diff --git a/multiego.py b/multiego.py index c4081b03..b1614c72 100644 --- a/multiego.py +++ b/multiego.py @@ -152,6 +152,27 @@ def meGO_parsing(): type=str, help="Symmetry file for the system", ) + optional_args.add_argument( + "--f", + default=1, + type=float, + help="partition function normalization", + ) + optional_args.add_argument( + "--inter_f", + default=1, + type=float, + help="partition function normalization inter-molecular", + ) + optional_args.add_argument( + "--inter_domain_f", + default=1, + type=float, + help="partition function normalization inter_domain", + ) + optional_args.add_argument( + "--relative_c12d", default=0.001, type=float, help="Relative deviation from default to set new replulsive c12" + ) args, remaining = parser.parse_known_args() args.root_dir = os.path.dirname(os.path.abspath(__file__)) diff --git a/src/multiego/ensemble.py b/src/multiego/ensemble.py index 57695357..b9e74924 100644 --- a/src/multiego/ensemble.py +++ b/src/multiego/ensemble.py @@ -74,14 +74,9 @@ def initialize_topology(topology, custom_dict): col_molecule, new_resnum, ensemble_molecules_idx_sbtype_dictionary, - temp_number_c12_dict, - ) = (pd.DataFrame(), [], [], [], {}, {}) + ) = (pd.DataFrame(), [], [], [], {}) molecule_type_dict = {} - first_index = topology.atoms[0].idx + 1 - - for atom in topology.atoms: - temp_number_c12_dict[str(atom.idx + 1)] = atom.epsilon * 4.184 for molecule_number, (molecule_name, molecule_topology) in enumerate(topology.molecules.items(), 1): molecule_type_dict = assign_molecule_type(molecule_type_dict, molecule_name, molecule_topology[0]) @@ -90,7 +85,7 @@ def initialize_topology(topology, custom_dict): for atom in molecule_topology[0].atoms: new_number.append(str(atom.idx + 1)) col_molecule.append(f"{molecule_number}_{molecule_name}") - new_resnum.append(str(atom.residue.number)) + new_resnum.append(str(atom.residue.idx + 1)) ensemble_topology_dataframe["number"] = new_number ensemble_topology_dataframe["molecule"] = col_molecule @@ -116,10 +111,10 @@ def initialize_topology(topology, custom_dict): ) ensemble_topology_dataframe.rename(columns={"epsilon": "c12"}, inplace=True) + atp_c12_map = {k: v for k, v in zip(type_definitions.gromos_atp['name'], type_definitions.gromos_atp['c12'])} ensemble_topology_dataframe["charge"] = 0.0 ensemble_topology_dataframe["c6"] = 0.0 - ensemble_topology_dataframe["c12"] = [str(i + first_index) for i in range(len(ensemble_topology_dataframe["number"]))] - ensemble_topology_dataframe["c12"] = ensemble_topology_dataframe["c12"].map(temp_number_c12_dict) + ensemble_topology_dataframe["c12"] = ensemble_topology_dataframe["type"].map(atp_c12_map) ensemble_topology_dataframe["molecule_type"] = ensemble_topology_dataframe["molecule_name"].map(molecule_type_dict) for molecule in ensemble_molecules_idx_sbtype_dictionary.keys(): @@ -250,6 +245,12 @@ def initialize_molecular_contacts(contact_matrix, path, ensemble_molecules_idx_s contact_matrix["molecule_idx_aj_temp"] = contact_matrix["molecule_name_aj"].str.split("_").str[0] # set the epsilon_0 this simplify a lot of the following code + # for intra-domain + contact_matrix.loc[(contact_matrix["same_chain"]) & (contact_matrix["intra_domain"]), "zf"] = args.f + # for inter-domain + contact_matrix.loc[(contact_matrix["same_chain"]) & (~contact_matrix["intra_domain"]), "zf"] = args.inter_domain_f + # for inter-molecular + contact_matrix.loc[(~contact_matrix["same_chain"]), "zf"] = args.inter_f if args.multi_mode: # for intra-domain if args.multi_epsilon is not None: @@ -306,7 +307,66 @@ def initialize_molecular_contacts(contact_matrix, path, ensemble_molecules_idx_s contact_matrix["rc_threshold"] = contact_matrix["md_threshold"] ** ( 1.0 / (1.0 - (args.epsilon_min / contact_matrix["epsilon_0"])) ) - contact_matrix["limit_rc"] = 1.0 / contact_matrix["rc_threshold"] ** (args.epsilon_min / contact_matrix["epsilon_0"]) + contact_matrix["limit_rc"] = ( + 1.0 + / contact_matrix["rc_threshold"] ** (args.epsilon_min / contact_matrix["epsilon_0"]) + * contact_matrix["zf"] ** (1 - (args.epsilon_min / contact_matrix["epsilon_0"])) + ) + + # TODO think on the limits of f (should be those for which all repulsive/attractive interactions are removed) + f_min = md_threshold + + if args.f != 1: + tmp_f_max = contact_matrix["rc_threshold"].loc[(contact_matrix["same_chain"]) & (contact_matrix["intra_domain"])] + if not tmp_f_max.empty: + f_max = 1.0 / tmp_f_max.iloc[0] + print( + f"""------------------ +Partition function correction selected for intra-molecular interaction. +Minimum value for f={f_min} +Maximum value for f={f_max} +----------------------""" + ) + if args.f > f_max: + print( + f"f is not in the correct range:\n f_max={f_max} > f={args.f} > f_min={f_min}. Choose a proper value" + ) + exit() + + if args.inter_f != 1: + tmp_f_max = contact_matrix["rc_threshold"].loc[(~contact_matrix["same_chain"])] + if not tmp_f_max.empty: + f_max = 1.0 / tmp_f_max.iloc[0] + print( + f"""------------------ +Partition function correction selected for inter-molecular interaction. +Minimum value for f={f_min} +Maximum value for f={f_max} +----------------------""" + ) + if args.inter_f > f_max: + print( + f"f is not in the correct range:\n f_max={f_max} > f={args.inter_f} > f_min={f_min}. Choose a proper value" + ) + exit() + + if args.inter_domain_f != 1: + tmp_f_max = contact_matrix["rc_threshold"].loc[(contact_matrix["same_chain"]) & (~contact_matrix["intra_domain"])] + if not tmp_f_max.empty: + f_max = 1.0 / tmp_f_max.iloc[0] + + print( + f"""------------------ +Partition function correction selected for inter-domain interaction. +Minimum value for f={f_min} +Maximum value for f={f_max} +----------------------""" + ) + if args.inter_domain_f > f_max: + print( + f"f is not in the correct range:\n f_max={f_max} > f={args.inter_domain_f} > f_min={f_min}. Choose a proper value" + ) + exit() return contact_matrix @@ -383,13 +443,12 @@ def init_meGO_ensemble(args): exit() reference_contact_matrices = {} + io.check_matrix_format(args) if args.egos != "rc": - io.check_matrix_format(args) matrix_paths = glob.glob(f"{reference_path}/int??mat_?_?.ndx") + matrix_paths = matrix_paths + glob.glob(f"{reference_path}/int??mat_?_?.ndx.gz") if matrix_paths == []: - matrix_paths = glob.glob(f"{reference_path}/int??mat_?_?.ndx.gz") - if matrix_paths == []: - raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") + raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") for path in matrix_paths: name = path.replace(f"{args.root_dir}/inputs/", "") name = name.replace("/", "_") @@ -455,10 +514,9 @@ def init_meGO_ensemble(args): ignore_index=True, ) matrix_paths = glob.glob(f"{simulation_path}/int??mat_?_?.ndx") + matrix_paths = matrix_paths + glob.glob(f"{simulation_path}/int??mat_?_?.ndx.gz") if matrix_paths == []: - matrix_paths = glob.glob(f"{simulation_path}/int??mat_?_?.ndx.gz") - if matrix_paths == []: - raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") + raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") for path in matrix_paths: name = path.replace(f"{args.root_dir}/inputs/", "") name = name.replace("/", "_") @@ -528,10 +586,9 @@ def init_meGO_ensemble(args): ) matrix_paths = glob.glob(f"{simulation_path}/int??mat_?_?.ndx") + matrix_paths = matrix_paths + glob.glob(f"{simulation_path}/int??mat_?_?.ndx.gz") if matrix_paths == []: - matrix_paths = glob.glob(f"{simulation_path}/int??mat_?_?.ndx.gz") - if matrix_paths == []: - raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") + raise FileNotFoundError("Contact matrix .ndx file(s) must be named as intramat_X_X.ndx or intermat_X_Y.ndx") for path in matrix_paths: name = path.replace(f"{args.root_dir}/inputs/", "") name = name.replace("/", "_") @@ -1065,38 +1122,43 @@ def set_epsilon(meGO_LJ): adjusting them to represent the strength of attractive and repulsive forces. It ensures that LJ parameters are consistent with the given probability and distance thresholds, maintaining the accuracy of simulations or calculations. """ - # Epsilon is initialised to nan to easily remove not learned contacts - meGO_LJ["epsilon"] = np.nan - # Attractive + # Epsilon is initialised to a rescaled C12 + # This is always correct becasue distance is always well defined by either training data + # or using default C12 values + # negative epsilon are used to identify non-attractive interactions + meGO_LJ["epsilon"] = -meGO_LJ["rep"] * (meGO_LJ["distance"] / meGO_LJ["rc_distance"]) ** 12 + + # Attractive interactions + # These are defined only if the training probability is greater than MD_threshold and + # by comparing them with RC_probabilities meGO_LJ.loc[ (meGO_LJ["probability"] > meGO_LJ["limit_rc"] * np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])) & (meGO_LJ["probability"] > meGO_LJ["md_threshold"]), "epsilon", - ] = -(meGO_LJ["epsilon_0"] / np.log(meGO_LJ["rc_threshold"])) * ( - np.log(meGO_LJ["probability"] / np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])) + ] = -(meGO_LJ["epsilon_0"] / np.log(meGO_LJ["zf"] * meGO_LJ["rc_threshold"])) * ( + np.log(meGO_LJ["probability"] / (meGO_LJ["zf"] * np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"]))) ) # General repulsive term - # These are with negative sign to store them as epsilon values + # this is used only when MD_p < RC_p eventually corrected by the ZF + # negative epsilon are used to identify non-attractive interactions meGO_LJ.loc[ - (meGO_LJ["probability"] < np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])) & (meGO_LJ["rep"] > 0), + ( + np.maximum(meGO_LJ["probability"], meGO_LJ["rc_threshold"]) + < meGO_LJ["zf"] * np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"]) + ), "epsilon", - ] = -(meGO_LJ["epsilon_0"] / np.log(meGO_LJ["rc_threshold"])) * meGO_LJ["distance"] ** 12 * np.log( - meGO_LJ["probability"] / np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"]) + ] = -(meGO_LJ["epsilon_0"] / (np.log(meGO_LJ["zf"] * meGO_LJ["rc_threshold"]))) * meGO_LJ["distance"] ** 12 * ( + np.log( + np.maximum(meGO_LJ["probability"], meGO_LJ["rc_threshold"]) + / (meGO_LJ["zf"] * np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])) + ) ) - ( meGO_LJ["rep"] * (meGO_LJ["distance"] / meGO_LJ["rc_distance"]) ** 12 ) - # mid case for Pmd>Prc but not enough to be attractive - meGO_LJ.loc[ - (meGO_LJ["probability"] <= meGO_LJ["limit_rc"] * np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])) - & (meGO_LJ["probability"] >= np.maximum(meGO_LJ["rc_probability"], meGO_LJ["rc_threshold"])), - "epsilon", - ] = ( - -meGO_LJ["rep"] * (meGO_LJ["distance"] / meGO_LJ["rc_distance"]) ** 12 - ) - # update the c12 1-4 interactions + # in principle this is not needed but we redefine them to be safe meGO_LJ.loc[(meGO_LJ["1-4"] == "1_4"), "epsilon"] = -meGO_LJ["rep"] * (meGO_LJ["distance"] / meGO_LJ["rc_distance"]) ** 12 # clean NaN and zeros @@ -1370,148 +1432,53 @@ def apply_symmetries(meGO_ensemble, meGO_input, symmetries): pd.DataFrame A pandas DataFrame containing the molecular ensemble data with applied symmetries. """ - tmp_df = pd.DataFrame() + # Step 1: Initialize variables dict_sbtype_to_resname = meGO_ensemble["topology_dataframe"].set_index("sb_type")["resname"].to_dict() mglj_resn_ai = meGO_input["ai"].map(dict_sbtype_to_resname) mglj_resn_aj = meGO_input["aj"].map(dict_sbtype_to_resname) + df_list = [] + # Step 2: Loop through symmetries and permutations for sym in symmetries: - for atypes in itertools.combinations(sym[1:], 2): - stmp_df_ai_L = meGO_input[meGO_input["ai"].str.startswith(f"{atypes[0]}_") & (mglj_resn_ai == sym[0])].copy() - stmp_df_aj_L = meGO_input[meGO_input["aj"].str.startswith(f"{atypes[0]}_") & (mglj_resn_aj == sym[0])].copy() - stmp_df_ai_L.loc[:, "ai"] = ( - atypes[1] + "_" + stmp_df_ai_L["ai"].str.split("_").str[1] + "_" + stmp_df_ai_L["ai"].str.split("_").str[2] - ) - stmp_df_aj_L.loc[:, "aj"] = ( - atypes[1] + "_" + stmp_df_aj_L["aj"].str.split("_").str[1] + "_" + stmp_df_aj_L["aj"].str.split("_").str[2] - ) - - stmp_df_ai_R = meGO_input[meGO_input["ai"].str.startswith(f"{atypes[1]}_") & (mglj_resn_ai == sym[0])].copy() - stmp_df_aj_R = meGO_input[meGO_input["aj"].str.startswith(f"{atypes[1]}_") & (mglj_resn_aj == sym[0])].copy() - stmp_df_ai_R.loc[:, "ai"] = ( - atypes[0] + "_" + stmp_df_ai_R["ai"].str.split("_").str[1] + "_" + stmp_df_ai_R["ai"].str.split("_").str[2] - ) - stmp_df_aj_R.loc[:, "aj"] = ( - atypes[0] + "_" + stmp_df_aj_R["aj"].str.split("_").str[1] + "_" + stmp_df_aj_R["aj"].str.split("_").str[2] - ) - - mglj_stmp_ai_L = stmp_df_ai_L["ai"].map(dict_sbtype_to_resname) - mglj_stmp_aj_L = stmp_df_ai_L["aj"].map(dict_sbtype_to_resname) - res_idx = np.array([x[2] for x in stmp_df_ai_L["ai"].str.split("_")]) - res_jdx = np.array([x[2] for x in stmp_df_ai_L["aj"].str.split("_")]) - same_L = stmp_df_ai_L[ - (~stmp_df_ai_L["same_chain"]) - & (res_idx == res_jdx) - & (mglj_stmp_ai_L == sym[0]) - & (mglj_stmp_aj_L == sym[0]) - & ( - (stmp_df_ai_L["ai"].str.startswith(f"{atypes[0]}_") & stmp_df_ai_L["aj"].str.startswith(f"{atypes[0]}_")) - | (stmp_df_ai_L["ai"].str.startswith(f"{atypes[1]}_") & stmp_df_ai_L["aj"].str.startswith(f"{atypes[1]}_")) - | (stmp_df_ai_L["ai"].str.startswith(f"{atypes[0]}_") & stmp_df_ai_L["aj"].str.startswith(f"{atypes[1]}_")) - | (stmp_df_ai_L["ai"].str.startswith(f"{atypes[1]}_") & stmp_df_ai_L["aj"].str.startswith(f"{atypes[0]}_")) - ) - ].copy() - - mglj_stmp_ai_R = stmp_df_ai_R["ai"].map(dict_sbtype_to_resname) - mglj_stmp_aj_R = stmp_df_ai_R["aj"].map(dict_sbtype_to_resname) - res_idx = np.array([x[2] for x in stmp_df_ai_R["ai"].str.split("_")]) - res_jdx = np.array([x[2] for x in stmp_df_ai_R["aj"].str.split("_")]) - same_R = stmp_df_ai_R[ - (~stmp_df_ai_R["same_chain"]) - & (res_idx == res_jdx) - & (mglj_stmp_ai_R == sym[0]) - & (mglj_stmp_aj_R == sym[0]) - & ( - (stmp_df_ai_R["ai"].str.startswith(f"{atypes[0]}_") & stmp_df_ai_R["aj"].str.startswith(f"{atypes[0]}_")) - | (stmp_df_ai_R["ai"].str.startswith(f"{atypes[1]}_") & stmp_df_ai_R["aj"].str.startswith(f"{atypes[1]}_")) - | (stmp_df_ai_R["ai"].str.startswith(f"{atypes[0]}_") & stmp_df_ai_R["aj"].str.startswith(f"{atypes[1]}_")) - | (stmp_df_ai_R["ai"].str.startswith(f"{atypes[1]}_") & stmp_df_ai_R["aj"].str.startswith(f"{atypes[0]}_")) - ) - ].copy() - - same = pd.concat([same_L, same_R]) - - if not same.empty: - # single change combinations - accumulate_self, same_c = same.copy(), same.copy() - same_c.loc[:, "ai"] = ( - atypes[0] + "_" + same["ai"].str.split("_").str[1] + "_" + same["ai"].str.split("_").str[2] - ) - if not accumulate_self.empty: - accumulate_self = pd.concat([accumulate_self, same_c]) - else: - accumulate_self = same_c.copy() - same_c = same.copy() - same.loc[:, "aj"] = atypes[0] + "_" + same["aj"].str.split("_").str[1] + "_" + same["aj"].str.split("_").str[2] - accumulate_self = pd.concat([accumulate_self, same_c]) - same_c = same.copy() - same_c.loc[:, "ai"] = ( - atypes[1] + "_" + same["ai"].str.split("_").str[1] + "_" + same["ai"].str.split("_").str[2] - ) - accumulate_self = pd.concat([accumulate_self, same_c]) - same_c = same.copy() - same_c.loc[:, "aj"] = ( - atypes[1] + "_" + same["aj"].str.split("_").str[1] + "_" + same["aj"].str.split("_").str[2] - ) - accumulate_self = pd.concat([accumulate_self, same_c]) - # double change combinations - same_c = same.copy() - same_c.loc[:, "ai"] = ( - atypes[0] + "_" + same["ai"].str.split("_").str[1] + "_" + same["ai"].str.split("_").str[2] - ) - same_c.loc[:, "aj"] = ( - atypes[0] + "_" + same["aj"].str.split("_").str[1] + "_" + same["aj"].str.split("_").str[2] - ) - accumulate_self = pd.concat([accumulate_self, same_c]) - same_c = same.copy() - same_c.loc[:, "ai"] = ( - atypes[1] + "_" + same["ai"].str.split("_").str[1] + "_" + same["ai"].str.split("_").str[2] - ) - same_c.loc[:, "aj"] = ( - atypes[1] + "_" + same["aj"].str.split("_").str[1] + "_" + same["aj"].str.split("_").str[2] - ) - accumulate_self = pd.concat([accumulate_self, same_c]) - if not tmp_df.empty: - tmp_df = pd.concat([tmp_df, accumulate_self]) - else: - tmp_df = accumulate_self.copy() - - if not tmp_df.empty: - mglj_resn_ai_tmp = tmp_df["ai"].map(dict_sbtype_to_resname) - mglj_resn_aj_tmp = tmp_df["aj"].map(dict_sbtype_to_resname) - tmp_df_i_L = tmp_df[tmp_df["ai"].str.startswith(f"{atypes[0]}_") & (mglj_resn_ai_tmp == sym[0])].copy() - tmp_df_j_L = tmp_df[tmp_df["aj"].str.startswith(f"{atypes[0]}_") & (mglj_resn_aj_tmp == sym[0])].copy() - tmp_df_i_L.loc[:, "ai"] = ( - atypes[1] + "_" + tmp_df_i_L["ai"].str.split("_").str[1] + "_" + tmp_df_i_L["ai"].str.split("_").str[2] - ) - tmp_df_j_L.loc[:, "aj"] = ( - atypes[1] + "_" + tmp_df_j_L["aj"].str.split("_").str[1] + "_" + tmp_df_j_L["aj"].str.split("_").str[2] - ) - - tmp_df_i_R = tmp_df[tmp_df["ai"].str.startswith(f"{atypes[1]}_") & (mglj_resn_ai_tmp == sym[0])].copy() - tmp_df_j_R = tmp_df[tmp_df["aj"].str.startswith(f"{atypes[1]}_") & (mglj_resn_aj_tmp == sym[0])].copy() - tmp_df_i_R.loc[:, "ai"] = ( - atypes[0] + "_" + tmp_df_i_R["ai"].str.split("_").str[1] + "_" + tmp_df_i_R["ai"].str.split("_").str[2] - ) - tmp_df_j_R.loc[:, "aj"] = ( - atypes[0] + "_" + tmp_df_j_R["aj"].str.split("_").str[1] + "_" + tmp_df_j_R["aj"].str.split("_").str[2] - ) + if not sym: + continue + # Pre-filter the DataFrame to speed up when there are multiple equivalent atoms + meGO_filtered = meGO_input[(mglj_resn_ai == sym[0]) | (mglj_resn_aj == sym[0])] + mgf_resn_ai = meGO_filtered["ai"].map(dict_sbtype_to_resname) + mgf_resn_aj = meGO_filtered["aj"].map(dict_sbtype_to_resname) + for atypes in itertools.permutations(sym[1:]): + t_df_ai = meGO_filtered[meGO_filtered["ai"].str.startswith(f"{atypes[0]}_") & (mgf_resn_ai == sym[0])] + t_df_aj = meGO_filtered[meGO_filtered["aj"].str.startswith(f"{atypes[0]}_") & (mgf_resn_aj == sym[0])] + t_df_ai.loc[:, "ai"] = t_df_ai["ai"].str.replace(r"^(.*?)_", atypes[1] + "_", regex=True) + t_df_aj.loc[:, "aj"] = t_df_aj["aj"].str.replace(r"^(.*?)_", atypes[1] + "_", regex=True) + df_list.extend([t_df_ai, t_df_aj]) + + # Step 3: Concatenate DataFrames + df_tmp = pd.concat(df_list, ignore_index=True) + df_list = [] + df_tmp.drop_duplicates(inplace=True) + + # Step 4: Filter and concatenate again + df_resn_ai = df_tmp["ai"].map(dict_sbtype_to_resname) + df_resn_aj = df_tmp["aj"].map(dict_sbtype_to_resname) - tmp_df = pd.concat( - [ - tmp_df, - stmp_df_ai_L, - stmp_df_aj_L, - stmp_df_ai_R, - stmp_df_aj_R, - tmp_df_i_L, - tmp_df_j_L, - tmp_df_i_R, - tmp_df_j_R, - ] - ) - else: - tmp_df = pd.concat([tmp_df, stmp_df_ai_L, stmp_df_aj_L, stmp_df_ai_R, stmp_df_aj_R]) + for sym in symmetries: + if not sym: + continue + # Pre-filter the DataFrame to speed up when there are multiple equivalent atoms + df_tmp_filt = df_tmp[(df_resn_ai == sym[0]) | (df_resn_aj == sym[0])] + df_resn_ai_f = df_tmp_filt["ai"].map(dict_sbtype_to_resname) + df_resn_aj_f = df_tmp_filt["aj"].map(dict_sbtype_to_resname) + for atypes in itertools.permutations(sym[1:]): + t_df_ai = df_tmp_filt[df_tmp_filt["ai"].str.startswith(f"{atypes[0]}_") & (df_resn_ai_f == sym[0])] + t_df_aj = df_tmp_filt[df_tmp_filt["aj"].str.startswith(f"{atypes[0]}_") & (df_resn_aj_f == sym[0])] + t_df_ai.loc[:, "ai"] = t_df_ai["ai"].str.replace(r"^(.*?)_", atypes[1] + "_", regex=True) + t_df_aj.loc[:, "aj"] = t_df_aj["aj"].str.replace(r"^(.*?)_", atypes[1] + "_", regex=True) + df_list.extend([t_df_ai, t_df_aj]) + + # Step 5: Concatenate and remove duplicates + tmp_df = pd.concat(df_list + [df_tmp], ignore_index=True) + tmp_df.drop_duplicates(inplace=True) return tmp_df @@ -1623,7 +1590,7 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): Contains 1-4 atomic contacts associated with LJ parameters and statistics. """ # This keep only significant attractive/repulsive interactions - meGO_LJ = train_dataset.loc[(train_dataset["probability"] > 0.0)].copy() + meGO_LJ = train_dataset.copy() # remove intramolecular excluded interactions meGO_LJ = meGO_LJ.loc[(meGO_LJ["1-4"] != "1_2_3") & (meGO_LJ["1-4"] != "0")] @@ -1691,6 +1658,8 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): # keep only needed fields meGO_LJ = meGO_LJ[needed_fields] + print("\t- Merging multiple states (training, symmetries, inter/intra, check)") + # Merging of multiple simulations: # Here we sort all the atom pairs based on the distance and the probability. # among attractive we keep the shortest the same among repulsive. @@ -1723,11 +1692,34 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): meGO_LJ = meGO_LJ.loc[ ~( (meGO_LJ["epsilon"] < 0) - & ((abs(-meGO_LJ["epsilon"] - meGO_LJ["rep"]) / meGO_LJ["rep"]) < 0.001) + & ((abs(-meGO_LJ["epsilon"] - meGO_LJ["rep"]) / meGO_LJ["rep"]) < parameters.relative_c12d) & (meGO_LJ["1-4"] == "1>4") ) ] + # transfer rule for inter/intra contacts: + # 1) only attractive contacts can be transferd + # 2) attractive contacts that can be transferd are those non affected by their random coil (prc <= rc_threshold) + # 3) an attractive contacts can only take the place of a trivial repulsive contact (i.e. a repulsive contact with prc <= rc_threshold) + meGO_LJ["trivial"] = False + meGO_LJ["sign"] = np.sign(meGO_LJ["epsilon"]) + meGO_LJ.loc[(meGO_LJ["epsilon"] > 0) & (meGO_LJ["rc_probability"] > meGO_LJ["rc_threshold"]), "trivial"] = True + meGO_LJ.loc[(meGO_LJ["epsilon"] < 0) & (meGO_LJ["rc_probability"] <= meGO_LJ["rc_threshold"]), "trivial"] = True + # Identify rows where "trivial repulsive" is True and there exists another duplicate row + duplicated_at_least_one_trivial = ( + (meGO_LJ.duplicated(subset=["ai", "aj", "1-4"], keep=False)) & (meGO_LJ["trivial"]) & (meGO_LJ["sign"] == -1) + ) + # Identify rows where both are trivial/not trivial + duplicated_same_trivial = meGO_LJ.duplicated(subset=["ai", "aj", "trivial"], keep=False) + # Identify rows where both are attractive or repulsive + duplicated_same_type = meGO_LJ.duplicated(subset=["ai", "aj", "sign"], keep=False) + # Identify rows where an attractive contact is trivial + # trivial_attractive = meGO_LJ["trivial"] & meGO_LJ["sign"] > 0 + # Combine the conditions to remove only the rows that are trivial but duplicated with a non-trivial counterpart + remove_duplicates_mask = duplicated_at_least_one_trivial & ~duplicated_same_trivial & ~duplicated_same_type + # Remove rows where "trivial" is True and there exists another duplicate row with "trivial" as False with the not Trivial attractive and the Trivial repulsive + meGO_LJ = meGO_LJ[~remove_duplicates_mask] + # now is a good time to acquire statistics on the parameters # this should be done per interaction pair (cycling over all molecules combinations) and inter/intra/intra_d print_stats(meGO_LJ) @@ -1737,7 +1729,6 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): # Sorting the pairs prioritising intermolecular interactions meGO_LJ.sort_values(by=["ai", "aj", "same_chain"], ascending=[True, True, True], inplace=True) - # Cleaning the duplicates meGO_LJ = meGO_LJ.drop_duplicates(subset=["ai", "aj"], keep="first") # Pairs prioritise intramolecular interactions @@ -1761,7 +1752,7 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): if not parameters.single_molecule: # if an intramolecular interactions is associated with a large rc_probability then it is moved to meGO_LJ_14 to - # avoid its use as intermolecular + # avoid its use as intermolecular, this includes all repulsive copy_intra = meGO_LJ.loc[(meGO_LJ["same_chain"]) & (meGO_LJ["rc_probability"] > meGO_LJ["rc_threshold"])] meGO_LJ_14 = pd.concat([meGO_LJ_14, copy_intra], axis=0, sort=False, ignore_index=True) # remove them from the default force-field @@ -1777,6 +1768,7 @@ def generate_LJ(meGO_ensemble, train_dataset, check_dataset, parameters): (~meGO_LJ_14_reset_index["same_chain"]) & (meGO_LJ_14_reset_index["molecule_name_ai"] == meGO_LJ_14_reset_index["molecule_name_aj"]) & (meGO_LJ_14_reset_index["epsilon"] > 0.0) + & (meGO_LJ_14_reset_index["rc_probability"] <= meGO_LJ_14_reset_index["rc_threshold"]) ] filtered_train_dataset = train_dataset.loc[train_dataset["same_chain"]].copy() filtered_train_dataset.sort_values(by=["ai", "aj", "rc_threshold"], ascending=[True, True, True], inplace=True) diff --git a/test/test_inputs/lyso-bnz_ref/aa_sym_all b/test/test_inputs/lyso-bnz_ref/aa_sym_all new file mode 100755 index 00000000..683837ed --- /dev/null +++ b/test/test_inputs/lyso-bnz_ref/aa_sym_all @@ -0,0 +1,11 @@ +ASP OD1 OD2 +GLU OE1 OE2 +LEU CD1 CD2 +PHE CD1 CD2 +PHE CE1 CE2 +TYR CD1 CD2 +TYR CE1 CE2 +ARG NH1 NH2 +VAL CG1 CG2 +LYS O1 O2 +BNZ CD1 CD2 CE1 CE2 CZ CG diff --git a/test/test_outputs/abetaref_production_e0.33_0.33/ffnonbonded.itp b/test/test_outputs/abetaref_production_e0.33_0.33/ffnonbonded.itp index d1ab6231..f9ca5ba4 100644 --- a/test/test_outputs/abetaref_production_e0.33_0.33/ffnonbonded.itp +++ b/test/test_outputs/abetaref_production_e0.33_0.33/ffnonbonded.itp @@ -1289,7 +1289,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CG_ABeta_1 CD_ABeta_11 1 1.525480e-03 5.370040e-06 ; 0.390027 1.083367e-01 2.106237e-03 9.992000e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 4 89 CG_ABeta_1 OE1_ABeta_11 1 4.756055e-04 5.809926e-07 ; 0.326954 9.733366e-02 1.551137e-03 5.001500e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 4 90 CG_ABeta_1 OE2_ABeta_11 1 4.756055e-04 5.809926e-07 ; 0.326954 9.733366e-02 1.551137e-03 5.001500e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 4 91 - CG_ABeta_1 N_ABeta_12 1 0.000000e+00 1.559522e-06 ; 0.328158 -1.559522e-06 7.579750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 4 94 CG_ABeta_1 CB_ABeta_12 1 1.644229e-03 7.074902e-06 ; 0.403298 9.553096e-02 1.475310e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 4 96 CG_ABeta_1 CG1_ABeta_12 1 7.037784e-04 1.423572e-06 ; 0.355624 8.698262e-02 1.163230e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 4 97 CG_ABeta_1 CG2_ABeta_12 1 7.037784e-04 1.423572e-06 ; 0.355624 8.698262e-02 1.163230e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 4 98 @@ -1537,7 +1536,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_1 O_ABeta_6 1 0.000000e+00 7.251688e-07 ; 0.307872 -7.251688e-07 1.770442e-03 2.843250e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 54 OD1_ABeta_1 CA_ABeta_7 1 0.000000e+00 2.017597e-06 ; 0.335276 -2.017597e-06 9.146000e-04 1.817175e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 56 OD1_ABeta_1 OD1_ABeta_7 1 0.000000e+00 4.136041e-06 ; 0.355944 -4.136041e-06 3.326805e-03 8.511800e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 59 - OD1_ABeta_1 OD2_ABeta_7 1 0.000000e+00 5.055532e-06 ; 0.361949 -5.055532e-06 3.233005e-03 8.511800e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 60 + OD1_ABeta_1 OD2_ABeta_7 1 0.000000e+00 4.136041e-06 ; 0.355944 -4.136041e-06 3.326805e-03 8.511800e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 60 OD1_ABeta_1 O_ABeta_7 1 0.000000e+00 4.420345e-07 ; 0.295430 -4.420345e-07 1.147662e-03 1.837850e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 62 OD1_ABeta_1 CA_ABeta_8 1 3.774722e-04 4.781290e-07 ; 0.328935 7.450147e-02 1.983737e-03 2.499825e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 64 OD1_ABeta_1 CB_ABeta_8 1 0.000000e+00 7.139106e-07 ; 0.307471 -7.139106e-07 2.606075e-03 4.324250e-04 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 5 65 @@ -1552,15 +1551,11 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_1 O_ABeta_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 5 84 OD1_ABeta_1 OE1_ABeta_11 1 4.785789e-04 4.823801e-07 ; 0.316645 1.187019e-01 3.952145e-03 1.457325e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 90 OD1_ABeta_1 OE2_ABeta_11 1 4.785789e-04 4.823801e-07 ; 0.316645 1.187019e-01 3.952145e-03 1.457325e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 91 - OD1_ABeta_1 C_ABeta_11 1 0.000000e+00 6.727269e-07 ; 0.305952 -6.727269e-07 9.899000e-05 1.094250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 5 92 OD1_ABeta_1 O_ABeta_11 1 1.642648e-04 8.627192e-08 ; 0.284045 7.819146e-02 9.109950e-04 9.540750e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 93 - OD1_ABeta_1 N_ABeta_12 1 0.000000e+00 4.251871e-07 ; 0.294475 -4.251871e-07 4.356750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 5 94 OD1_ABeta_1 CB_ABeta_12 1 5.835794e-04 1.185166e-06 ; 0.355861 7.183905e-02 7.635075e-04 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 96 OD1_ABeta_1 CG1_ABeta_12 1 2.605311e-04 2.327245e-07 ; 0.310335 7.291501e-02 7.866925e-04 1.121750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 97 OD1_ABeta_1 CG2_ABeta_12 1 2.605311e-04 2.327245e-07 ; 0.310335 7.291501e-02 7.866925e-04 1.121750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 98 - OD1_ABeta_1 C_ABeta_12 1 0.000000e+00 6.919132e-07 ; 0.306670 -6.919132e-07 7.610000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 5 99 OD1_ABeta_1 O_ABeta_12 1 3.061248e-04 3.276415e-07 ; 0.319828 7.150528e-02 7.564550e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 100 - OD1_ABeta_1 N_ABeta_13 1 0.000000e+00 4.104473e-07 ; 0.293610 -4.104473e-07 6.170750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 5 101 OD1_ABeta_1 CB_ABeta_13 1 3.595634e-04 3.633319e-07 ; 0.316778 8.895851e-02 1.228920e-03 1.612500e-06 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 5 103 OD1_ABeta_1 ND1_ABeta_13 1 3.087058e-04 3.088328e-07 ; 0.316249 7.714472e-02 8.848650e-04 0.000000e+00 0.000725 0.000104 5.096616e-07 0.433486 True native_MD 5 105 OD1_ABeta_1 CD2_ABeta_13 1 3.068438e-04 2.155583e-07 ; 0.298154 1.091968e-01 2.157213e-03 1.000700e-04 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 5 106 @@ -1641,7 +1636,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_1 CB_ABeta_23 1 5.058478e-04 6.386785e-07 ; 0.328759 1.001607e-01 1.677977e-03 4.999500e-05 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 5 192 OD1_ABeta_1 CG_ABeta_23 1 5.619912e-04 9.886299e-07 ; 0.347443 7.986663e-02 9.544275e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 5 193 OD1_ABeta_1 OD1_ABeta_23 1 4.527454e-04 3.680742e-07 ; 0.305502 1.392236e-01 4.971110e-03 3.706000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 194 - OD1_ABeta_1 OD2_ABeta_23 1 5.900195e-04 6.245460e-07 ; 0.319239 1.393504e-01 4.988672e-03 3.706000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 195 + OD1_ABeta_1 OD2_ABeta_23 1 4.527454e-04 3.680742e-07 ; 0.305502 1.392236e-01 4.971110e-03 3.706000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 5 195 OD1_ABeta_1 O_ABeta_23 1 3.528314e-04 2.896780e-07 ; 0.306002 1.074382e-01 2.054275e-03 5.676500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 197 OD1_ABeta_1 CA_ABeta_24 1 4.594518e-04 5.180630e-07 ; 0.322619 1.018679e-01 1.759540e-03 5.003000e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 199 OD1_ABeta_1 CB_ABeta_24 1 6.966863e-04 1.029807e-06 ; 0.337510 1.178307e-01 2.742482e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 200 @@ -1689,7 +1684,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_1 CG2_ABeta_31 1 3.393407e-04 3.268059e-07 ; 0.314250 8.808908e-02 1.199570e-03 4.949500e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 245 OD1_ABeta_1 CD_ABeta_31 1 3.752813e-04 3.515792e-07 ; 0.312808 1.001453e-01 1.677257e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 246 OD1_ABeta_1 O_ABeta_31 1 4.063486e-04 4.362490e-07 ; 0.319992 9.462441e-02 1.438590e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 5 248 - OD1_ABeta_1 N_ABeta_32 1 0.000000e+00 4.034183e-07 ; 0.293188 -4.034183e-07 7.285000e-05 3.741250e-05 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 5 249 OD1_ABeta_1 CB_ABeta_32 1 6.148187e-04 1.118723e-06 ; 0.349405 8.447173e-02 1.084795e-03 1.000475e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 5 251 OD1_ABeta_1 CG2_ABeta_32 1 2.936906e-04 2.652731e-07 ; 0.310909 8.128810e-02 9.929025e-04 4.999500e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 253 OD1_ABeta_1 CD_ABeta_32 1 3.371707e-04 3.204152e-07 ; 0.313553 8.870061e-02 1.220140e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 5 254 @@ -1804,15 +1798,11 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD2_ABeta_1 O_ABeta_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 6 84 OD2_ABeta_1 OE1_ABeta_11 1 4.785789e-04 4.823801e-07 ; 0.316645 1.187019e-01 3.952145e-03 1.457325e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 6 90 OD2_ABeta_1 OE2_ABeta_11 1 4.785789e-04 4.823801e-07 ; 0.316645 1.187019e-01 3.952145e-03 1.457325e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 6 91 - OD2_ABeta_1 C_ABeta_11 1 0.000000e+00 6.727269e-07 ; 0.305952 -6.727269e-07 9.899000e-05 1.094250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 6 92 OD2_ABeta_1 O_ABeta_11 1 1.642648e-04 8.627192e-08 ; 0.284045 7.819146e-02 9.109950e-04 9.540750e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 6 93 - OD2_ABeta_1 N_ABeta_12 1 0.000000e+00 4.251871e-07 ; 0.294475 -4.251871e-07 4.356750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 6 94 OD2_ABeta_1 CB_ABeta_12 1 5.835794e-04 1.185166e-06 ; 0.355861 7.183905e-02 7.635075e-04 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 6 96 OD2_ABeta_1 CG1_ABeta_12 1 2.605311e-04 2.327245e-07 ; 0.310335 7.291501e-02 7.866925e-04 1.121750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 97 OD2_ABeta_1 CG2_ABeta_12 1 2.605311e-04 2.327245e-07 ; 0.310335 7.291501e-02 7.866925e-04 1.121750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 98 - OD2_ABeta_1 C_ABeta_12 1 0.000000e+00 6.919132e-07 ; 0.306670 -6.919132e-07 7.610000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 6 99 OD2_ABeta_1 O_ABeta_12 1 3.061248e-04 3.276415e-07 ; 0.319828 7.150528e-02 7.564550e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 6 100 - OD2_ABeta_1 N_ABeta_13 1 0.000000e+00 4.104473e-07 ; 0.293610 -4.104473e-07 6.170750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 6 101 OD2_ABeta_1 CB_ABeta_13 1 3.595634e-04 3.633319e-07 ; 0.316778 8.895851e-02 1.228920e-03 1.612500e-06 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 6 103 OD2_ABeta_1 ND1_ABeta_13 1 3.087058e-04 3.088328e-07 ; 0.316249 7.714472e-02 8.848650e-04 0.000000e+00 0.000725 0.000104 5.096616e-07 0.433486 True native_MD 6 105 OD2_ABeta_1 CD2_ABeta_13 1 3.068438e-04 2.155583e-07 ; 0.298154 1.091968e-01 2.157213e-03 1.000700e-04 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 6 106 @@ -1941,7 +1931,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD2_ABeta_1 CG2_ABeta_31 1 3.393407e-04 3.268059e-07 ; 0.314250 8.808908e-02 1.199570e-03 4.949500e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 245 OD2_ABeta_1 CD_ABeta_31 1 3.752813e-04 3.515792e-07 ; 0.312808 1.001453e-01 1.677257e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 246 OD2_ABeta_1 O_ABeta_31 1 4.063486e-04 4.362490e-07 ; 0.319992 9.462441e-02 1.438590e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 6 248 - OD2_ABeta_1 N_ABeta_32 1 0.000000e+00 4.034183e-07 ; 0.293188 -4.034183e-07 7.285000e-05 3.741250e-05 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 6 249 OD2_ABeta_1 CB_ABeta_32 1 6.148187e-04 1.118723e-06 ; 0.349405 8.447173e-02 1.084795e-03 1.000475e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 6 251 OD2_ABeta_1 CG2_ABeta_32 1 2.936906e-04 2.652731e-07 ; 0.310909 8.128810e-02 9.929025e-04 4.999500e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 253 OD2_ABeta_1 CD_ABeta_32 1 3.371707e-04 3.204152e-07 ; 0.313553 8.870061e-02 1.220140e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 6 254 @@ -2627,18 +2616,14 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_2 CD2_ABeta_6 1 4.520838e-04 6.371601e-07 ; 0.334841 8.019170e-02 9.630925e-04 9.104750e-05 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 50 N_ABeta_2 CE1_ABeta_6 1 4.582245e-04 5.910208e-07 ; 0.329929 8.881654e-02 2.470278e-03 2.090850e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 51 N_ABeta_2 NE2_ABeta_6 1 0.000000e+00 3.476740e-06 ; 0.350831 -3.476740e-06 1.617137e-03 3.060700e-04 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 9 52 - N_ABeta_2 C_ABeta_6 1 0.000000e+00 1.530535e-06 ; 0.327645 -1.530535e-06 9.041500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 53 - N_ABeta_2 N_ABeta_7 1 0.000000e+00 9.109087e-07 ; 0.313778 -9.109087e-07 7.132750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 9 55 N_ABeta_2 CB_ABeta_7 1 8.329067e-04 1.962414e-06 ; 0.364781 8.837756e-02 1.209230e-03 9.995000e-05 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 9 57 N_ABeta_2 CG_ABeta_7 1 3.532774e-04 4.346438e-07 ; 0.327343 7.178574e-02 1.878212e-03 2.552475e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 58 N_ABeta_2 OD1_ABeta_7 1 8.890497e-05 2.643372e-08 ; 0.258348 7.475390e-02 1.601295e-03 2.003775e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 9 59 N_ABeta_2 OD2_ABeta_7 1 8.890497e-05 2.643372e-08 ; 0.258348 7.475390e-02 1.601295e-03 2.003775e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 9 60 - N_ABeta_2 N_ABeta_8 1 0.000000e+00 9.393274e-07 ; 0.314583 -9.393274e-07 5.295250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 9 63 N_ABeta_2 CA_ABeta_8 1 1.487788e-03 6.668984e-06 ; 0.406056 8.297785e-02 1.040662e-03 7.977500e-06 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 9 64 N_ABeta_2 CB_ABeta_8 1 1.096142e-03 2.901272e-06 ; 0.371923 1.035345e-01 1.842990e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 9 65 N_ABeta_2 OG_ABeta_8 1 1.733243e-04 8.630142e-08 ; 0.281531 8.702440e-02 1.164582e-03 7.700250e-05 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 9 66 N_ABeta_2 CA_ABeta_9 1 1.014571e-03 2.849410e-06 ; 0.375617 9.031295e-02 1.276080e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 9 70 - N_ABeta_2 N_ABeta_10 1 0.000000e+00 8.947666e-07 ; 0.313311 -8.947666e-07 8.447750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 9 73 N_ABeta_2 CA_ABeta_10 1 1.813192e-03 9.615514e-06 ; 0.417595 8.547813e-02 1.115577e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 9 74 N_ABeta_2 CB_ABeta_10 1 6.546035e-04 1.402307e-06 ; 0.359041 7.639296e-02 8.665625e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 9 75 N_ABeta_2 CD1_ABeta_10 1 6.643455e-04 1.222070e-06 ; 0.350039 9.028842e-02 1.275210e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 77 @@ -2653,7 +2638,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_2 CD_ABeta_11 1 5.040129e-04 4.861802e-07 ; 0.314335 1.306249e-01 3.914067e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 9 89 N_ABeta_2 OE1_ABeta_11 1 1.182953e-04 3.150314e-08 ; 0.253648 1.110507e-01 2.271315e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 9 90 N_ABeta_2 OE2_ABeta_11 1 1.182953e-04 3.150314e-08 ; 0.253648 1.110507e-01 2.271315e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 9 91 - N_ABeta_2 N_ABeta_12 1 0.000000e+00 9.015826e-07 ; 0.313509 -9.015826e-07 7.865250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 9 94 N_ABeta_2 CA_ABeta_12 1 1.594298e-03 7.514382e-06 ; 0.409469 8.456402e-02 1.087582e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 9 95 N_ABeta_2 CB_ABeta_12 1 1.895448e-03 8.452899e-06 ; 0.405710 1.062571e-01 1.987912e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 9 96 N_ABeta_2 CG1_ABeta_12 1 7.674211e-04 1.418742e-06 ; 0.350331 1.037777e-01 1.855492e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 9 97 @@ -4068,7 +4052,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_3 CD2_ABeta_6 1 7.895202e-04 1.258095e-06 ; 0.341763 1.238663e-01 3.243547e-03 3.030000e-05 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 14 50 N_ABeta_3 CE1_ABeta_6 1 2.628017e-04 2.302007e-07 ; 0.309324 7.500495e-02 2.846937e-03 3.537725e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 14 51 N_ABeta_3 NE2_ABeta_6 1 5.387449e-04 8.699767e-07 ; 0.342521 8.340629e-02 3.081137e-03 3.031200e-04 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 14 52 - N_ABeta_3 N_ABeta_7 1 0.000000e+00 9.234554e-07 ; 0.314136 -9.234554e-07 6.253750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 14 55 N_ABeta_3 CA_ABeta_7 1 1.862807e-03 1.103440e-05 ; 0.425367 7.861887e-02 9.218850e-04 1.821750e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 14 56 N_ABeta_3 CB_ABeta_7 1 8.713158e-04 1.914438e-06 ; 0.360560 9.914019e-02 1.631035e-03 1.517500e-06 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 14 57 N_ABeta_3 CG_ABeta_7 1 4.184544e-04 4.649128e-07 ; 0.321826 9.415963e-02 1.420120e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 14 58 @@ -4097,7 +4080,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_3 CD_ABeta_11 1 4.800529e-04 4.651508e-07 ; 0.314570 1.238581e-01 3.242813e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 14 89 N_ABeta_3 OE1_ABeta_11 1 9.916049e-05 2.237505e-08 ; 0.246739 1.098635e-01 2.197570e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 14 90 N_ABeta_3 OE2_ABeta_11 1 9.916049e-05 2.237505e-08 ; 0.246739 1.098635e-01 2.197570e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 14 91 - N_ABeta_3 N_ABeta_12 1 0.000000e+00 8.799392e-07 ; 0.312875 -8.799392e-07 9.868250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 14 94 N_ABeta_3 CA_ABeta_12 1 1.240205e-03 4.519574e-06 ; 0.392284 8.508034e-02 1.103307e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 14 95 N_ABeta_3 CB_ABeta_12 1 1.882436e-03 7.217214e-06 ; 0.395617 1.227470e-01 3.144172e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 14 96 N_ABeta_3 CG1_ABeta_12 1 8.189908e-04 1.402180e-06 ; 0.345876 1.195899e-01 2.879947e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 14 97 @@ -5254,7 +5236,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CD_ABeta_3 CB_ABeta_11 1 8.148987e-04 1.892550e-06 ; 0.363907 8.772025e-02 1.187332e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 18 87 CD_ABeta_3 CG_ABeta_11 1 1.022094e-03 3.405824e-06 ; 0.386475 7.668308e-02 1.685755e-03 1.999300e-04 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 18 88 CD_ABeta_3 CD_ABeta_11 1 0.000000e+00 2.033433e-05 ; 0.406461 -2.033433e-05 8.276875e-04 2.247300e-04 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 18 89 - CD_ABeta_3 N_ABeta_12 1 0.000000e+00 1.559913e-06 ; 0.328165 -1.559913e-06 7.561750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 18 94 CD_ABeta_3 CA_ABeta_12 1 1.923358e-03 1.021881e-05 ; 0.417725 9.050234e-02 1.282817e-03 5.708000e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 18 95 CD_ABeta_3 CB_ABeta_12 1 2.635624e-03 1.344197e-05 ; 0.414887 1.291945e-01 3.761460e-03 9.263500e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 18 96 CD_ABeta_3 CG1_ABeta_12 1 8.268137e-04 1.858724e-06 ; 0.361938 9.194761e-02 3.867242e-03 3.000350e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 18 97 @@ -5501,9 +5482,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE1_ABeta_3 CG_ABeta_11 1 4.933885e-04 8.320729e-07 ; 0.345008 7.314028e-02 8.892550e-04 1.163825e-04 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 19 88 OE1_ABeta_3 OE1_ABeta_11 1 0.000000e+00 2.186436e-06 ; 0.337529 -2.186436e-06 3.056690e-03 4.847525e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 19 90 OE1_ABeta_3 OE2_ABeta_11 1 0.000000e+00 2.186436e-06 ; 0.337529 -2.186436e-06 3.056690e-03 4.847525e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 19 91 - OE1_ABeta_3 C_ABeta_11 1 0.000000e+00 6.753895e-07 ; 0.306053 -6.753895e-07 9.544250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 19 92 OE1_ABeta_3 O_ABeta_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 19 93 - OE1_ABeta_3 N_ABeta_12 1 0.000000e+00 4.138949e-07 ; 0.293815 -4.138949e-07 5.688250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 19 94 OE1_ABeta_3 CB_ABeta_12 1 6.486508e-04 1.426619e-06 ; 0.360620 7.373163e-02 1.531335e-03 1.971475e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 19 96 OE1_ABeta_3 CG1_ABeta_12 1 3.169509e-04 3.059760e-07 ; 0.314376 8.207988e-02 1.470022e-03 1.500525e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 97 OE1_ABeta_3 CG2_ABeta_12 1 3.169509e-04 3.059760e-07 ; 0.314376 8.207988e-02 1.470022e-03 1.500525e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 98 @@ -5570,7 +5549,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE1_ABeta_3 OE1_ABeta_22 1 6.045354e-04 6.852087e-07 ; 0.322899 1.333401e-01 4.220972e-03 4.304250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 19 186 OE1_ABeta_3 OE2_ABeta_22 1 6.045354e-04 6.852087e-07 ; 0.322899 1.333401e-01 4.220972e-03 4.304250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 19 187 OE1_ABeta_3 O_ABeta_22 1 2.865039e-04 2.294880e-07 ; 0.304746 8.942131e-02 1.244835e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 19 189 - OE1_ABeta_3 N_ABeta_23 1 0.000000e+00 4.121628e-07 ; 0.293712 -4.121628e-07 5.925750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 19 190 OE1_ABeta_3 CB_ABeta_23 1 4.609801e-04 6.809558e-07 ; 0.337473 7.801633e-02 9.065700e-04 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 19 192 OE1_ABeta_3 CG_ABeta_23 1 5.959708e-04 9.978996e-07 ; 0.344596 8.898221e-02 1.229730e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 19 193 OE1_ABeta_3 OD1_ABeta_23 1 5.302508e-04 4.940932e-07 ; 0.312527 1.422636e-01 5.409545e-03 1.353000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 19 194 @@ -5669,7 +5647,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE1_ABeta_3 CG1_ABeta_39 1 3.813099e-04 3.743020e-07 ; 0.315252 9.711223e-02 1.541617e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 295 OE1_ABeta_3 CG2_ABeta_39 1 3.813099e-04 3.743020e-07 ; 0.315252 9.711223e-02 1.541617e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 296 OE1_ABeta_3 O_ABeta_39 1 3.700818e-04 4.092408e-07 ; 0.321573 8.366746e-02 1.060807e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 19 298 - OE1_ABeta_3 N_ABeta_40 1 0.000000e+00 3.950169e-07 ; 0.292674 -3.950169e-07 8.883750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 19 299 OE1_ABeta_3 CB_ABeta_40 1 7.949195e-04 1.406777e-06 ; 0.347790 1.122952e-01 2.351280e-03 7.832500e-06 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 19 301 OE1_ABeta_3 CG1_ABeta_40 1 4.697138e-04 5.117523e-07 ; 0.320778 1.077821e-01 2.074012e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 302 OE1_ABeta_3 CG2_ABeta_40 1 4.697138e-04 5.117523e-07 ; 0.320778 1.077821e-01 2.074012e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 19 303 @@ -5748,10 +5725,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE2_ABeta_3 CB_ABeta_11 1 3.040125e-04 3.231088e-07 ; 0.319455 7.151122e-02 7.565800e-04 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 20 87 OE2_ABeta_3 CG_ABeta_11 1 4.933885e-04 8.320729e-07 ; 0.345008 7.314028e-02 8.892550e-04 1.163825e-04 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 20 88 OE2_ABeta_3 OE1_ABeta_11 1 0.000000e+00 2.186436e-06 ; 0.337529 -2.186436e-06 3.056690e-03 4.847525e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 90 - OE2_ABeta_3 OE2_ABeta_11 1 0.000000e+00 3.037741e-06 ; 0.346907 -3.037741e-06 3.091837e-03 4.847525e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 91 - OE2_ABeta_3 C_ABeta_11 1 0.000000e+00 6.753895e-07 ; 0.306053 -6.753895e-07 9.544250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 20 92 + OE2_ABeta_3 OE2_ABeta_11 1 0.000000e+00 2.186436e-06 ; 0.337529 -2.186436e-06 3.056690e-03 4.847525e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 91 OE2_ABeta_3 O_ABeta_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 20 93 - OE2_ABeta_3 N_ABeta_12 1 0.000000e+00 4.138949e-07 ; 0.293815 -4.138949e-07 5.688250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 20 94 OE2_ABeta_3 CB_ABeta_12 1 6.486508e-04 1.426619e-06 ; 0.360620 7.373163e-02 1.531335e-03 1.971475e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 20 96 OE2_ABeta_3 CG1_ABeta_12 1 3.169509e-04 3.059760e-07 ; 0.314376 8.207988e-02 1.470022e-03 1.500525e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 97 OE2_ABeta_3 CG2_ABeta_12 1 3.169509e-04 3.059760e-07 ; 0.314376 8.207988e-02 1.470022e-03 1.500525e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 98 @@ -5816,9 +5791,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE2_ABeta_3 CB_ABeta_22 1 3.804628e-04 4.525189e-07 ; 0.325502 7.997011e-02 9.571775e-04 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 20 183 OE2_ABeta_3 CG_ABeta_22 1 4.861706e-04 8.090864e-07 ; 0.344245 7.303357e-02 7.892900e-04 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 20 184 OE2_ABeta_3 OE1_ABeta_22 1 6.045354e-04 6.852087e-07 ; 0.322899 1.333401e-01 4.220972e-03 4.304250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 186 - OE2_ABeta_3 OE2_ABeta_22 1 7.045579e-04 9.400428e-07 ; 0.331797 1.320158e-01 4.068385e-03 4.304250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 187 + OE2_ABeta_3 OE2_ABeta_22 1 6.045354e-04 6.852087e-07 ; 0.322899 1.333401e-01 4.220972e-03 4.304250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 187 OE2_ABeta_3 O_ABeta_22 1 2.865039e-04 2.294880e-07 ; 0.304746 8.942131e-02 1.244835e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 20 189 - OE2_ABeta_3 N_ABeta_23 1 0.000000e+00 4.121628e-07 ; 0.293712 -4.121628e-07 5.925750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 20 190 OE2_ABeta_3 CB_ABeta_23 1 4.609801e-04 6.809558e-07 ; 0.337473 7.801633e-02 9.065700e-04 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 20 192 OE2_ABeta_3 CG_ABeta_23 1 5.959708e-04 9.978996e-07 ; 0.344596 8.898221e-02 1.229730e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 20 193 OE2_ABeta_3 OD1_ABeta_23 1 5.302508e-04 4.940932e-07 ; 0.312527 1.422636e-01 5.409545e-03 1.353000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 20 194 @@ -5917,7 +5891,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OE2_ABeta_3 CG1_ABeta_39 1 3.813099e-04 3.743020e-07 ; 0.315252 9.711223e-02 1.541617e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 295 OE2_ABeta_3 CG2_ABeta_39 1 3.813099e-04 3.743020e-07 ; 0.315252 9.711223e-02 1.541617e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 296 OE2_ABeta_3 O_ABeta_39 1 3.700818e-04 4.092408e-07 ; 0.321573 8.366746e-02 1.060807e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 20 298 - OE2_ABeta_3 N_ABeta_40 1 0.000000e+00 3.950169e-07 ; 0.292674 -3.950169e-07 8.883750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 20 299 OE2_ABeta_3 CB_ABeta_40 1 7.949195e-04 1.406777e-06 ; 0.347790 1.122952e-01 2.351280e-03 7.832500e-06 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 20 301 OE2_ABeta_3 CG1_ABeta_40 1 4.697138e-04 5.117523e-07 ; 0.320778 1.077821e-01 2.074012e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 302 OE2_ABeta_3 CG2_ABeta_40 1 4.697138e-04 5.117523e-07 ; 0.320778 1.077821e-01 2.074012e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 20 303 @@ -6517,7 +6490,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_4 CG_ABeta_7 1 5.064554e-04 6.525206e-07 ; 0.329870 9.827164e-02 1.592120e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 58 N_ABeta_4 OD1_ABeta_7 1 1.081649e-04 3.017320e-08 ; 0.255617 9.693743e-02 1.534143e-03 4.367500e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 23 59 N_ABeta_4 OD2_ABeta_7 1 1.081649e-04 3.017320e-08 ; 0.255617 9.693743e-02 1.534143e-03 4.367500e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 23 60 - N_ABeta_4 N_ABeta_8 1 0.000000e+00 9.155541e-07 ; 0.313911 -9.155541e-07 6.793750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 23 63 N_ABeta_4 CA_ABeta_8 1 2.430124e-03 1.630830e-05 ; 0.434307 9.052910e-02 1.283772e-03 7.407750e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 64 N_ABeta_4 CB_ABeta_8 1 1.078501e-03 2.795888e-06 ; 0.370638 1.040068e-01 1.867347e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 65 N_ABeta_4 OG_ABeta_8 1 1.493641e-04 7.791906e-08 ; 0.283726 7.157949e-02 7.580175e-04 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 23 66 @@ -6532,20 +6504,16 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_4 CE2_ABeta_10 1 9.392297e-04 1.431123e-06 ; 0.339222 1.541014e-01 7.517905e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 80 N_ABeta_4 CZ_ABeta_10 1 6.553338e-04 6.764069e-07 ; 0.317900 1.587293e-01 8.550215e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 81 N_ABeta_4 OH_ABeta_10 1 2.706974e-04 1.072889e-07 ; 0.271027 1.707471e-01 1.194226e-02 1.160250e-05 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 23 82 - N_ABeta_4 C_ABeta_10 1 0.000000e+00 1.571811e-06 ; 0.328372 -1.571811e-06 7.033750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 83 - N_ABeta_4 N_ABeta_11 1 0.000000e+00 9.023406e-07 ; 0.313531 -9.023406e-07 7.803000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 23 85 N_ABeta_4 CA_ABeta_11 1 2.040000e-03 1.258539e-05 ; 0.428259 8.266729e-02 1.031715e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 86 N_ABeta_4 CB_ABeta_11 1 1.247726e-03 3.604946e-06 ; 0.377395 1.079642e-01 2.084535e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 87 N_ABeta_4 CG_ABeta_11 1 9.333170e-04 1.723410e-06 ; 0.350262 1.263600e-01 3.476415e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 88 N_ABeta_4 CD_ABeta_11 1 3.664383e-04 2.801630e-07 ; 0.302391 1.198204e-01 2.898470e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 89 N_ABeta_4 OE1_ABeta_11 1 1.145244e-04 3.003715e-08 ; 0.253004 1.091635e-01 2.155212e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 23 90 N_ABeta_4 OE2_ABeta_11 1 1.145244e-04 3.003715e-08 ; 0.253004 1.091635e-01 2.155212e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 23 91 - N_ABeta_4 N_ABeta_12 1 0.000000e+00 9.315295e-07 ; 0.314364 -9.315295e-07 5.746250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 23 94 N_ABeta_4 CA_ABeta_12 1 1.649281e-03 7.940627e-06 ; 0.410923 8.563962e-02 1.120597e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 95 N_ABeta_4 CB_ABeta_12 1 2.530019e-03 1.260163e-05 ; 0.413254 1.269875e-01 3.537595e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 96 N_ABeta_4 CG1_ABeta_12 1 1.046424e-03 2.171358e-06 ; 0.357139 1.260735e-01 3.448827e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 23 97 N_ABeta_4 CG2_ABeta_12 1 1.046424e-03 2.171358e-06 ; 0.357139 1.260735e-01 3.448827e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 23 98 - N_ABeta_4 N_ABeta_13 1 0.000000e+00 9.250979e-07 ; 0.314183 -9.250979e-07 6.147000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 23 101 N_ABeta_4 CA_ABeta_13 1 2.667006e-03 1.559964e-05 ; 0.424471 1.139918e-01 2.464850e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 102 N_ABeta_4 CB_ABeta_13 1 1.169816e-03 2.813770e-06 ; 0.366040 1.215867e-01 3.044360e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 103 N_ABeta_4 CG_ABeta_13 1 5.534661e-04 7.001881e-07 ; 0.328867 1.093723e-01 2.167762e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 104 @@ -6620,7 +6588,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_4 CB_ABeta_22 1 1.155909e-03 4.262046e-06 ; 0.393051 7.837350e-02 9.156175e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 183 N_ABeta_4 CG_ABeta_22 1 7.153950e-04 1.396110e-06 ; 0.353505 9.164572e-02 1.324252e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 184 N_ABeta_4 CD_ABeta_22 1 3.116838e-04 3.134230e-07 ; 0.316521 7.748858e-02 8.933650e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 185 - N_ABeta_4 N_ABeta_23 1 0.000000e+00 9.557147e-07 ; 0.315036 -9.557147e-07 4.459500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 23 190 N_ABeta_4 CA_ABeta_23 1 1.762719e-03 9.061994e-06 ; 0.415439 8.572003e-02 1.123105e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 23 191 N_ABeta_4 CB_ABeta_23 1 6.175153e-04 1.051190e-06 ; 0.345546 9.068895e-02 1.289490e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 23 192 N_ABeta_4 CG_ABeta_23 1 2.966353e-04 2.593301e-07 ; 0.309223 8.482674e-02 1.095555e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 23 193 @@ -7723,7 +7690,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CD1_ABeta_4 CA_ABeta_20 1 1.621273e-03 3.594461e-06 ; 0.361102 1.828179e-01 1.670465e-02 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 27 166 CD1_ABeta_4 CB_ABeta_20 1 1.405538e-03 2.724576e-06 ; 0.353109 1.812702e-01 1.600106e-02 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 27 167 CD1_ABeta_4 CG_ABeta_20 1 1.179930e-03 2.043541e-06 ; 0.346541 1.703215e-01 1.180179e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 168 - CD1_ABeta_4 CD1_ABeta_20 1 9.219136e-04 1.226681e-06 ; 0.331645 1.732164e-01 1.279095e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 169 + CD1_ABeta_4 CD1_ABeta_20 1 9.118036e-04 1.191819e-06 ; 0.330662 1.743943e-01 1.321679e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 169 CD1_ABeta_4 CD2_ABeta_20 1 9.118036e-04 1.191819e-06 ; 0.330662 1.743943e-01 1.321679e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 170 CD1_ABeta_4 CE1_ABeta_20 1 1.045623e-03 1.483475e-06 ; 0.335210 1.842510e-01 1.738365e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 171 CD1_ABeta_4 CE2_ABeta_20 1 1.045623e-03 1.483475e-06 ; 0.335210 1.842510e-01 1.738365e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 27 172 @@ -7997,7 +7964,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CD2_ABeta_4 CA_ABeta_19 1 2.008994e-03 5.560195e-06 ; 0.374701 1.814711e-01 1.609070e-02 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 28 155 CD2_ABeta_4 CB_ABeta_19 1 1.457058e-03 2.888145e-06 ; 0.354424 1.837701e-01 1.715277e-02 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 28 156 CD2_ABeta_4 CG_ABeta_19 1 1.260902e-03 2.292091e-06 ; 0.349348 1.734088e-01 1.285955e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 157 - CD2_ABeta_4 CD1_ABeta_19 1 1.003163e-03 1.397692e-06 ; 0.334200 1.799996e-01 1.544570e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 158 + CD2_ABeta_4 CD1_ABeta_19 1 9.971364e-04 1.375619e-06 ; 0.333650 1.806970e-01 1.574811e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 158 CD2_ABeta_4 CD2_ABeta_19 1 9.971364e-04 1.375619e-06 ; 0.333650 1.806970e-01 1.574811e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 159 CD2_ABeta_4 CE1_ABeta_19 1 1.006779e-03 1.362607e-06 ; 0.332588 1.859676e-01 1.823344e-02 1.973500e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 160 CD2_ABeta_4 CE2_ABeta_19 1 1.006779e-03 1.362607e-06 ; 0.332588 1.859676e-01 1.823344e-02 1.973500e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 28 161 @@ -8570,7 +8537,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CE2_ABeta_4 CG_ABeta_19 1 1.317390e-03 2.376985e-06 ; 0.348914 1.825333e-01 1.657297e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 157 CE2_ABeta_4 CD1_ABeta_19 1 9.736491e-04 1.275252e-06 ; 0.330775 1.858442e-01 1.817100e-02 1.083750e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 158 CE2_ABeta_4 CD2_ABeta_19 1 9.736491e-04 1.275252e-06 ; 0.330775 1.858442e-01 1.817100e-02 1.083750e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 159 - CE2_ABeta_4 CE1_ABeta_19 1 1.026142e-03 1.369066e-06 ; 0.331795 1.922784e-01 2.173044e-02 2.090250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 160 + CE2_ABeta_4 CE1_ABeta_19 1 9.626325e-04 1.218912e-06 ; 0.328916 1.900591e-01 2.043013e-02 2.090250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 160 CE2_ABeta_4 CE2_ABeta_19 1 9.626325e-04 1.218912e-06 ; 0.328916 1.900591e-01 2.043013e-02 2.090250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 161 CE2_ABeta_4 CZ_ABeta_19 1 1.044223e-03 1.431141e-06 ; 0.333284 1.904776e-01 2.066923e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 162 CE2_ABeta_4 C_ABeta_19 1 1.204183e-03 2.364455e-06 ; 0.353867 1.533183e-01 7.355997e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 163 @@ -8581,7 +8548,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CE2_ABeta_4 CG_ABeta_20 1 1.220934e-03 2.204535e-06 ; 0.348956 1.690469e-01 1.139090e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 168 CE2_ABeta_4 CD1_ABeta_20 1 9.329544e-04 1.234026e-06 ; 0.331317 1.763341e-01 1.394917e-02 1.663750e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 169 CE2_ABeta_4 CD2_ABeta_20 1 9.329544e-04 1.234026e-06 ; 0.331317 1.763341e-01 1.394917e-02 1.663750e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 170 - CE2_ABeta_4 CE1_ABeta_20 1 1.065268e-03 1.509155e-06 ; 0.335129 1.879854e-01 1.928556e-02 2.497250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 171 + CE2_ABeta_4 CE1_ABeta_20 1 1.011573e-03 1.360821e-06 ; 0.332252 1.879894e-01 1.928772e-02 2.497250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 171 CE2_ABeta_4 CE2_ABeta_20 1 1.011573e-03 1.360821e-06 ; 0.332252 1.879894e-01 1.928772e-02 2.497250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 172 CE2_ABeta_4 CZ_ABeta_20 1 1.090813e-03 1.543373e-06 ; 0.335058 1.927389e-01 2.201047e-02 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 173 CE2_ABeta_4 C_ABeta_20 1 8.877383e-04 1.219408e-06 ; 0.333409 1.615700e-01 9.252885e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 30 174 @@ -12156,7 +12123,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_5 CB_ABeta_22 1 9.033926e-04 2.848570e-06 ; 0.382935 7.162525e-02 7.589825e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 43 183 C_ABeta_5 CG_ABeta_22 1 1.068743e-03 3.483955e-06 ; 0.385064 8.196231e-02 1.011690e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 43 184 C_ABeta_5 O_ABeta_22 1 4.386861e-04 4.996688e-07 ; 0.323163 9.628654e-02 1.506630e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 43 189 - C_ABeta_5 N_ABeta_23 1 0.000000e+00 1.959279e-06 ; 0.334458 -1.959279e-06 6.660000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 43 190 C_ABeta_5 CA_ABeta_23 1 2.195585e-03 1.171705e-05 ; 0.418034 1.028543e-01 1.808462e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 43 191 C_ABeta_5 CB_ABeta_23 1 1.360636e-03 5.502652e-06 ; 0.399152 8.411085e-02 1.073965e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 43 192 C_ABeta_5 CG_ABeta_23 1 1.306497e-03 5.115798e-06 ; 0.397009 8.341492e-02 1.053385e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 43 193 @@ -12408,7 +12374,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_5 OE1_ABeta_22 1 4.353498e-04 6.466070e-07 ; 0.337780 7.327847e-02 7.946825e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 44 186 O_ABeta_5 OE2_ABeta_22 1 4.353498e-04 6.466070e-07 ; 0.337780 7.327847e-02 7.946825e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 44 187 O_ABeta_5 O_ABeta_22 1 4.904768e-04 5.641612e-07 ; 0.323691 1.066041e-01 2.007180e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 44 189 - O_ABeta_5 N_ABeta_23 1 0.000000e+00 5.028654e-07 ; 0.298621 -5.028654e-07 6.684000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 44 190 O_ABeta_5 CA_ABeta_23 1 3.863476e-04 4.113307e-07 ; 0.319548 9.072045e-02 1.290620e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 44 191 O_ABeta_5 CB_ABeta_23 1 4.261303e-04 5.796925e-07 ; 0.332871 7.831178e-02 9.140475e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 44 192 O_ABeta_5 OD1_ABeta_23 1 3.774155e-04 4.824868e-07 ; 0.329441 7.380639e-02 8.064325e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 44 194 @@ -12652,14 +12617,11 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_6 CD_ABeta_22 1 3.102985e-04 3.347595e-07 ; 0.320252 7.190624e-02 7.649350e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 45 185 N_ABeta_6 C_ABeta_22 1 5.760703e-04 1.125167e-06 ; 0.353555 7.373507e-02 8.048350e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 45 188 N_ABeta_6 O_ABeta_22 1 7.706457e-05 1.923461e-08 ; 0.250922 7.719093e-02 8.860025e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 45 189 - N_ABeta_6 N_ABeta_23 1 0.000000e+00 1.036783e-06 ; 0.317181 -1.036783e-06 1.906500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 45 190 N_ABeta_6 CA_ABeta_23 1 1.521541e-03 7.119193e-06 ; 0.408970 8.129742e-02 9.931600e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 191 N_ABeta_6 CB_ABeta_23 1 6.923531e-04 1.500148e-06 ; 0.359723 7.988424e-02 9.548950e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 45 192 N_ABeta_6 CG_ABeta_23 1 3.386239e-04 3.393936e-07 ; 0.316347 8.446401e-02 1.084562e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 45 193 N_ABeta_6 OD1_ABeta_23 1 7.329184e-05 1.820080e-08 ; 0.250710 7.378374e-02 8.059250e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 45 194 N_ABeta_6 OD2_ABeta_23 1 7.329184e-05 1.820080e-08 ; 0.250710 7.378374e-02 8.059250e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 45 195 - N_ABeta_6 O_ABeta_23 1 0.000000e+00 4.999137e-07 ; 0.298475 -4.999137e-07 7.072000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 45 197 - N_ABeta_6 N_ABeta_24 1 0.000000e+00 8.891477e-07 ; 0.313147 -8.891477e-07 8.960250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 45 198 N_ABeta_6 CA_ABeta_24 1 3.076472e-03 2.121984e-05 ; 0.436296 1.115075e-01 2.300347e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 199 N_ABeta_6 CB_ABeta_24 1 2.302716e-03 9.172918e-06 ; 0.398148 1.445151e-01 5.758995e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 200 N_ABeta_6 CG1_ABeta_24 1 9.165384e-04 1.541387e-06 ; 0.344847 1.362479e-01 4.576392e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 45 201 @@ -12693,7 +12655,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_6 CA_ABeta_30 1 2.115653e-03 9.328273e-06 ; 0.404942 1.199576e-01 2.909542e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 237 N_ABeta_6 CB_ABeta_30 1 8.318651e-04 1.532094e-06 ; 0.350111 1.129173e-01 2.392302e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 45 238 N_ABeta_6 O_ABeta_30 1 8.467360e-05 2.407624e-08 ; 0.256433 7.444703e-02 8.209250e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 45 240 - N_ABeta_6 N_ABeta_31 1 0.000000e+00 9.186438e-07 ; 0.313999 -9.186438e-07 6.577250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 45 241 N_ABeta_6 CA_ABeta_31 1 2.918635e-03 1.732125e-05 ; 0.425500 1.229477e-01 3.161757e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 242 N_ABeta_6 CB_ABeta_31 1 2.907605e-03 1.579650e-05 ; 0.419280 1.337981e-01 4.275070e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 45 243 N_ABeta_6 CG1_ABeta_31 1 1.286431e-03 3.379075e-06 ; 0.371451 1.224377e-01 3.117245e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 45 244 @@ -14704,8 +14665,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_6 CA_ABeta_22 1 1.794499e-03 9.502628e-06 ; 0.417494 8.471938e-02 1.092290e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 53 182 C_ABeta_6 CB_ABeta_22 1 1.262878e-03 4.971961e-06 ; 0.397369 8.019282e-02 9.631225e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 53 183 C_ABeta_6 CG_ABeta_22 1 1.393062e-03 6.126373e-06 ; 0.404767 7.919132e-02 9.366750e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 53 184 - C_ABeta_6 N_ABeta_23 1 0.000000e+00 2.196550e-06 ; 0.337659 -2.196550e-06 1.572500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 53 190 - C_ABeta_6 N_ABeta_24 1 0.000000e+00 1.661870e-06 ; 0.329901 -1.661870e-06 4.066750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 53 198 C_ABeta_6 CA_ABeta_24 1 3.874186e-03 2.733112e-05 ; 0.437938 1.372915e-01 4.711122e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 53 199 C_ABeta_6 CB_ABeta_24 1 3.159473e-03 1.529211e-05 ; 0.411284 1.631932e-01 9.680020e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 53 200 C_ABeta_6 CG1_ABeta_24 1 1.251111e-03 2.408788e-06 ; 0.352709 1.624550e-01 9.483390e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 53 201 @@ -14928,12 +14887,9 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_6 OE1_ABeta_22 1 4.653075e-04 5.356439e-07 ; 0.323735 1.010518e-01 1.720065e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 54 186 O_ABeta_6 OE2_ABeta_22 1 4.653075e-04 5.356439e-07 ; 0.323735 1.010518e-01 1.720065e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 54 187 O_ABeta_6 O_ABeta_22 1 3.152053e-04 3.005743e-07 ; 0.313733 8.263712e-02 1.030850e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 54 189 - O_ABeta_6 N_ABeta_23 1 0.000000e+00 6.013703e-07 ; 0.303106 -6.013703e-07 1.016750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 54 190 O_ABeta_6 OD1_ABeta_23 1 3.745909e-04 3.997821e-07 ; 0.319677 8.774675e-02 1.188207e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 54 194 O_ABeta_6 OD2_ABeta_23 1 3.745909e-04 3.997821e-07 ; 0.319677 8.774675e-02 1.188207e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 54 195 - O_ABeta_6 C_ABeta_23 1 0.000000e+00 8.465779e-07 ; 0.311869 -8.465779e-07 8.332500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 54 196 O_ABeta_6 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 54 197 - O_ABeta_6 N_ABeta_24 1 0.000000e+00 4.858625e-07 ; 0.297767 -4.858625e-07 9.251250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 54 198 O_ABeta_6 CA_ABeta_24 1 7.421112e-04 1.138902e-06 ; 0.339628 1.208904e-01 2.985987e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 54 199 O_ABeta_6 CB_ABeta_24 1 9.161129e-04 1.389183e-06 ; 0.338950 1.510354e-01 6.903607e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 54 200 O_ABeta_6 CG1_ABeta_24 1 4.075680e-04 3.028021e-07 ; 0.300949 1.371454e-01 4.692032e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 54 201 @@ -15076,12 +15032,10 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CD_ABeta_11 1 4.817731e-04 5.201940e-07 ; 0.320298 1.115475e-01 4.341242e-03 1.953100e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 89 N_ABeta_7 OE1_ABeta_11 1 0.000000e+00 8.237740e-08 ; 0.256833 -8.237740e-08 2.204707e-03 3.896225e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 55 90 N_ABeta_7 OE2_ABeta_11 1 0.000000e+00 8.237740e-08 ; 0.256833 -8.237740e-08 2.204707e-03 3.896225e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 55 91 - N_ABeta_7 N_ABeta_12 1 0.000000e+00 9.972133e-07 ; 0.316154 -9.972133e-07 2.886500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 94 N_ABeta_7 CA_ABeta_12 1 2.595231e-03 1.606260e-05 ; 0.428489 1.048277e-01 1.910457e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 95 N_ABeta_7 CB_ABeta_12 1 2.910267e-03 1.301537e-05 ; 0.405901 1.626856e-01 9.544375e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 96 N_ABeta_7 CG1_ABeta_12 1 1.258142e-03 2.372355e-06 ; 0.351486 1.668090e-01 1.070374e-02 1.017125e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 97 N_ABeta_7 CG2_ABeta_12 1 1.258142e-03 2.372355e-06 ; 0.351486 1.668090e-01 1.070374e-02 1.017125e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 98 - N_ABeta_7 N_ABeta_13 1 0.000000e+00 9.727880e-07 ; 0.315502 -9.727880e-07 3.728750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 101 N_ABeta_7 CA_ABeta_13 1 2.032986e-03 1.195706e-05 ; 0.424862 8.641400e-02 1.144985e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 102 N_ABeta_7 CB_ABeta_13 1 8.518525e-04 1.777216e-06 ; 0.357462 1.020772e-01 1.769807e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 103 N_ABeta_7 CG_ABeta_13 1 4.256305e-04 5.276157e-07 ; 0.327754 8.583961e-02 1.126845e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 104 @@ -15089,9 +15043,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CD2_ABeta_13 1 3.432412e-04 3.563867e-07 ; 0.318215 8.264517e-02 1.991277e-03 2.000900e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 106 N_ABeta_7 CE1_ABeta_13 1 4.415111e-04 3.928828e-07 ; 0.310137 1.240396e-01 3.259215e-03 1.014600e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 107 N_ABeta_7 NE2_ABeta_13 1 3.835627e-04 3.616403e-07 ; 0.313141 1.017035e-01 3.380972e-03 1.999925e-04 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 55 108 - N_ABeta_7 C_ABeta_13 1 0.000000e+00 1.610105e-06 ; 0.329032 -1.610105e-06 5.572000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 109 - N_ABeta_7 O_ABeta_13 1 0.000000e+00 4.855552e-07 ; 0.297751 -4.855552e-07 9.305750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 55 110 - N_ABeta_7 N_ABeta_14 1 0.000000e+00 1.155986e-06 ; 0.320071 -1.155986e-06 5.465000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 111 N_ABeta_7 CA_ABeta_14 1 1.748405e-03 1.009699e-05 ; 0.423570 7.568892e-02 8.497650e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 112 N_ABeta_7 CB_ABeta_14 1 8.111300e-04 1.740677e-06 ; 0.359146 9.449366e-02 1.433370e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 113 N_ABeta_7 CG_ABeta_14 1 3.735711e-04 3.884975e-07 ; 0.318299 8.980456e-02 1.258170e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 114 @@ -15099,7 +15050,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CD2_ABeta_14 1 7.938366e-04 1.211225e-06 ; 0.339299 1.300701e-01 3.854150e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 116 N_ABeta_7 CE1_ABeta_14 1 5.888898e-04 6.087672e-07 ; 0.317982 1.424154e-01 5.432417e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 117 N_ABeta_7 NE2_ABeta_14 1 7.143776e-04 8.856794e-07 ; 0.327762 1.440519e-01 5.685307e-03 0.000000e+00 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 55 118 - N_ABeta_7 N_ABeta_15 1 0.000000e+00 8.962719e-07 ; 0.313355 -8.962719e-07 8.315500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 121 N_ABeta_7 CA_ABeta_15 1 1.778997e-03 9.207396e-06 ; 0.415904 8.593173e-02 1.129735e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 122 N_ABeta_7 CB_ABeta_15 1 1.073315e-03 3.526831e-06 ; 0.385576 8.166010e-02 1.003225e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 123 N_ABeta_7 CG_ABeta_15 1 1.372485e-03 4.557920e-06 ; 0.386257 1.033209e-01 1.832077e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 124 @@ -15122,7 +15072,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CB_ABeta_18 1 1.815239e-03 6.819066e-06 ; 0.394274 1.208043e-01 2.978852e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 149 N_ABeta_7 CG1_ABeta_18 1 5.965891e-04 7.935286e-07 ; 0.331625 1.121316e-01 2.340612e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 150 N_ABeta_7 CG2_ABeta_18 1 5.965891e-04 7.935286e-07 ; 0.331625 1.121316e-01 2.340612e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 151 - N_ABeta_7 N_ABeta_19 1 0.000000e+00 9.413576e-07 ; 0.314639 -9.413576e-07 5.183750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 154 N_ABeta_7 CA_ABeta_19 1 2.682584e-03 1.820891e-05 ; 0.435133 9.880132e-02 1.615740e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 155 N_ABeta_7 CB_ABeta_19 1 9.415691e-04 2.623530e-06 ; 0.375122 8.448085e-02 1.085070e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 156 N_ABeta_7 CG_ABeta_19 1 6.395006e-04 1.438462e-06 ; 0.361973 7.107611e-02 7.474825e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 157 @@ -15131,9 +15080,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CE1_ABeta_19 1 6.081909e-04 8.500839e-07 ; 0.334377 1.087822e-01 2.132490e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 160 N_ABeta_7 CE2_ABeta_19 1 6.081909e-04 8.500839e-07 ; 0.334377 1.087822e-01 2.132490e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 161 N_ABeta_7 CZ_ABeta_19 1 6.678788e-04 9.772301e-07 ; 0.336938 1.141139e-01 2.473230e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 162 - N_ABeta_7 C_ABeta_19 1 0.000000e+00 1.562145e-06 ; 0.328204 -1.562145e-06 7.459750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 163 - N_ABeta_7 O_ABeta_19 1 0.000000e+00 5.113290e-07 ; 0.299037 -5.113290e-07 5.685500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 55 164 - N_ABeta_7 N_ABeta_20 1 0.000000e+00 9.037447e-07 ; 0.313572 -9.037447e-07 7.689000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 165 N_ABeta_7 CA_ABeta_20 1 1.700043e-03 9.077509e-06 ; 0.418072 7.959636e-02 9.472825e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 166 N_ABeta_7 CB_ABeta_20 1 9.085033e-04 2.333971e-06 ; 0.370079 8.840922e-02 1.210295e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 167 N_ABeta_7 CD1_ABeta_20 1 6.680156e-04 1.102201e-06 ; 0.343752 1.012167e-01 1.727972e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 169 @@ -15141,14 +15087,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CE1_ABeta_20 1 8.570935e-04 1.411514e-06 ; 0.343645 1.301102e-01 3.858450e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 171 N_ABeta_7 CE2_ABeta_20 1 8.570935e-04 1.411514e-06 ; 0.343645 1.301102e-01 3.858450e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 172 N_ABeta_7 CZ_ABeta_20 1 8.666917e-04 1.376365e-06 ; 0.341569 1.364381e-01 4.600657e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 173 - N_ABeta_7 N_ABeta_21 1 0.000000e+00 9.339593e-07 ; 0.314432 -9.339593e-07 5.601750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 176 N_ABeta_7 CA_ABeta_21 1 2.078640e-03 1.196520e-05 ; 0.423341 9.027727e-02 1.274815e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 177 N_ABeta_7 CB_ABeta_21 1 5.435869e-04 7.763430e-07 ; 0.335581 9.515342e-02 1.459905e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 178 - N_ABeta_7 O_ABeta_21 1 0.000000e+00 5.086151e-07 ; 0.298904 -5.086151e-07 5.988250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 55 180 - N_ABeta_7 N_ABeta_23 1 0.000000e+00 1.147235e-06 ; 0.319868 -1.147235e-06 5.990000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 190 - N_ABeta_7 C_ABeta_23 1 0.000000e+00 1.730327e-06 ; 0.331012 -1.730327e-06 2.681500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 196 - N_ABeta_7 O_ABeta_23 1 0.000000e+00 5.211254e-07 ; 0.299510 -5.211254e-07 4.714500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 55 197 - N_ABeta_7 N_ABeta_24 1 0.000000e+00 1.150269e-06 ; 0.319939 -1.150269e-06 5.802500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 198 N_ABeta_7 CA_ABeta_24 1 2.533358e-03 1.731081e-05 ; 0.435616 9.268639e-02 1.363127e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 199 N_ABeta_7 CB_ABeta_24 1 2.434135e-03 1.056195e-05 ; 0.403862 1.402444e-01 5.114215e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 200 N_ABeta_7 CG1_ABeta_24 1 8.612847e-04 1.415771e-06 ; 0.343538 1.309907e-01 3.954078e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 201 @@ -15156,10 +15096,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CA_ABeta_25 1 1.073101e-03 2.450189e-06 ; 0.362877 1.174957e-01 2.717055e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 206 N_ABeta_7 CA_ABeta_26 1 9.784453e-04 2.919713e-06 ; 0.379432 8.197340e-02 1.012002e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 210 N_ABeta_7 CB_ABeta_26 1 9.072464e-04 2.284702e-06 ; 0.368851 9.006604e-02 1.267350e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 211 - N_ABeta_7 N_ABeta_27 1 0.000000e+00 1.011848e-06 ; 0.316538 -1.011848e-06 2.476000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 215 N_ABeta_7 CB_ABeta_27 1 8.051243e-04 2.070659e-06 ; 0.370147 7.826315e-02 9.128125e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 217 N_ABeta_7 ND2_ABeta_27 1 4.823394e-04 5.942943e-07 ; 0.327422 9.786874e-02 1.574385e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 55 220 - N_ABeta_7 N_ABeta_28 1 0.000000e+00 9.914812e-07 ; 0.316002 -9.914812e-07 3.065250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 223 N_ABeta_7 CB_ABeta_28 1 1.341596e-03 5.529133e-06 ; 0.400411 8.138171e-02 9.954900e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 225 N_ABeta_7 CG_ABeta_28 1 1.274467e-03 4.896120e-06 ; 0.395750 8.293639e-02 1.039463e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 226 N_ABeta_7 CD_ABeta_28 1 1.514444e-03 5.126951e-06 ; 0.387496 1.118374e-01 2.321545e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 227 @@ -15173,7 +15111,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CG1_ABeta_31 1 1.266093e-03 4.268013e-06 ; 0.387222 9.389564e-02 1.409735e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 244 N_ABeta_7 CG2_ABeta_31 1 8.963225e-04 1.761636e-06 ; 0.353923 1.140125e-01 2.466268e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 245 N_ABeta_7 CD_ABeta_31 1 8.358145e-04 1.533127e-06 ; 0.349874 1.139152e-01 2.459607e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 246 - N_ABeta_7 N_ABeta_32 1 0.000000e+00 8.845414e-07 ; 0.313011 -8.845414e-07 9.403500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 249 N_ABeta_7 CA_ABeta_32 1 1.685007e-03 7.915002e-06 ; 0.409237 8.967933e-02 1.253797e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 250 N_ABeta_7 CB_ABeta_32 1 1.562239e-03 5.320497e-06 ; 0.387883 1.146787e-01 2.512372e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 251 N_ABeta_7 CG1_ABeta_32 1 1.113935e-03 2.676583e-06 ; 0.365977 1.158988e-01 2.599060e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 252 @@ -15213,13 +15150,10 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_7 CB_ABeta_40 1 2.566401e-03 1.202546e-05 ; 0.409069 1.369265e-01 4.663560e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 301 N_ABeta_7 CG1_ABeta_40 1 9.667453e-04 1.729030e-06 ; 0.348403 1.351331e-01 4.436727e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 302 N_ABeta_7 CG2_ABeta_40 1 9.667453e-04 1.729030e-06 ; 0.348403 1.351331e-01 4.436727e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 303 - N_ABeta_7 N_ABeta_41 1 0.000000e+00 9.338104e-07 ; 0.314428 -9.338104e-07 5.610500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 55 306 N_ABeta_7 CB_ABeta_41 1 1.952824e-03 1.089934e-05 ; 0.421169 8.747138e-02 1.179145e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 308 N_ABeta_7 CG1_ABeta_41 1 9.455256e-04 2.286532e-06 ; 0.366368 9.774830e-02 1.569122e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 55 309 N_ABeta_7 CG2_ABeta_41 1 6.890140e-04 1.430965e-06 ; 0.357191 8.294061e-02 1.039585e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 310 N_ABeta_7 CD_ABeta_41 1 7.801453e-04 1.312272e-06 ; 0.344859 1.159490e-01 2.602692e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 311 - N_ABeta_7 C_ABeta_41 1 0.000000e+00 1.628602e-06 ; 0.329345 -1.628602e-06 4.979000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 55 312 - N_ABeta_7 O_ABeta_41 1 0.000000e+00 5.475184e-07 ; 0.300746 -5.475184e-07 2.846500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 55 313 N_ABeta_7 CA_ABeta_42 1 1.879667e-03 1.096010e-05 ; 0.424250 8.059113e-02 9.738475e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 55 315 N_ABeta_7 CB_ABeta_42 1 7.122756e-04 1.312480e-06 ; 0.350139 9.663700e-02 1.521382e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 55 316 CA_ABeta_7 CB_ABeta_8 1 0.000000e+00 3.110439e-05 ; 0.421116 -3.110439e-05 1.000000e+00 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 56 65 @@ -15786,7 +15720,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CG_ABeta_7 CB_ABeta_18 1 2.241666e-03 9.506576e-06 ; 0.402324 1.321471e-01 4.083272e-03 3.710000e-06 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 58 149 CG_ABeta_7 CG1_ABeta_18 1 8.615294e-04 1.591823e-06 ; 0.350298 1.165697e-01 3.712395e-03 1.452525e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 58 150 CG_ABeta_7 CG2_ABeta_18 1 8.615294e-04 1.591823e-06 ; 0.350298 1.165697e-01 3.712395e-03 1.452525e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 58 151 - CG_ABeta_7 N_ABeta_19 1 0.000000e+00 1.627927e-06 ; 0.329334 -1.627927e-06 4.999500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 58 154 CG_ABeta_7 CA_ABeta_19 1 1.641850e-03 8.850508e-06 ; 0.418735 7.614452e-02 8.605975e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 58 155 CG_ABeta_7 CB_ABeta_19 1 9.500457e-04 2.467717e-06 ; 0.370759 9.143947e-02 1.316680e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 58 156 CG_ABeta_7 CD1_ABeta_19 1 8.395945e-04 1.793278e-06 ; 0.358864 9.827243e-02 1.592155e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 58 158 @@ -15807,8 +15740,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CG_ABeta_7 C_ABeta_21 1 1.166338e-03 4.593485e-06 ; 0.397393 7.403657e-02 8.116100e-04 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 58 179 CG_ABeta_7 CB_ABeta_22 1 8.306340e-04 2.173868e-06 ; 0.371225 7.934622e-02 9.407175e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 58 183 CG_ABeta_7 CG_ABeta_22 1 9.982999e-04 3.289488e-06 ; 0.385755 7.574147e-02 8.510075e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 58 184 - CG_ABeta_7 C_ABeta_22 1 0.000000e+00 2.646885e-06 ; 0.342948 -2.646885e-06 8.735750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 58 188 - CG_ABeta_7 N_ABeta_23 1 0.000000e+00 1.865224e-06 ; 0.333089 -1.865224e-06 1.180250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 58 190 CG_ABeta_7 CA_ABeta_24 1 1.159475e-03 2.818144e-06 ; 0.366677 1.192612e-01 2.853755e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 58 199 CG_ABeta_7 CB_ABeta_24 1 1.860983e-03 6.040236e-06 ; 0.384785 1.433412e-01 5.574065e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 58 200 CG_ABeta_7 CG1_ABeta_24 1 1.235020e-03 2.661921e-06 ; 0.359407 1.432495e-01 5.559875e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 58 201 @@ -15988,9 +15919,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_7 CB_ABeta_18 1 7.698024e-04 1.459241e-06 ; 0.351796 1.015247e-01 1.742830e-03 9.994750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 59 149 OD1_ABeta_7 CG1_ABeta_18 1 3.458531e-04 3.024000e-07 ; 0.309230 9.888752e-02 1.619617e-03 1.000050e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 59 150 OD1_ABeta_7 CG2_ABeta_18 1 3.458531e-04 3.024000e-07 ; 0.309230 9.888752e-02 1.619617e-03 1.000050e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 59 151 - OD1_ABeta_7 C_ABeta_18 1 0.000000e+00 6.819228e-07 ; 0.306298 -6.819228e-07 8.726750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 59 152 OD1_ABeta_7 O_ABeta_18 1 4.890973e-04 6.416799e-07 ; 0.330867 9.319918e-02 1.382700e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 59 153 - OD1_ABeta_7 N_ABeta_19 1 0.000000e+00 4.367425e-07 ; 0.295134 -4.367425e-07 3.316250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 59 154 OD1_ABeta_7 CD1_ABeta_19 1 3.468177e-04 4.005104e-07 ; 0.323906 7.508076e-02 8.355175e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 59 158 OD1_ABeta_7 CD2_ABeta_19 1 3.468177e-04 4.005104e-07 ; 0.323906 7.508076e-02 8.355175e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 59 159 OD1_ABeta_7 CE1_ABeta_19 1 3.434183e-04 3.305023e-07 ; 0.314214 8.920977e-02 1.237535e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 59 160 @@ -16009,11 +15938,9 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_7 O_ABeta_21 1 4.136988e-04 5.906599e-07 ; 0.335564 7.243878e-02 7.763450e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 59 180 OD1_ABeta_7 OE1_ABeta_22 1 5.228563e-04 6.299404e-07 ; 0.326202 1.084939e-01 2.115462e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 59 186 OD1_ABeta_7 OE2_ABeta_22 1 5.228563e-04 6.299404e-07 ; 0.326202 1.084939e-01 2.115462e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 59 187 - OD1_ABeta_7 C_ABeta_22 1 0.000000e+00 7.188666e-07 ; 0.307648 -7.188666e-07 5.259500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 59 188 OD1_ABeta_7 O_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 59 189 - OD1_ABeta_7 N_ABeta_23 1 0.000000e+00 5.169842e-07 ; 0.299311 -5.169842e-07 4.985000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 59 190 OD1_ABeta_7 OD1_ABeta_23 1 4.751924e-04 5.261987e-07 ; 0.321647 1.072826e-01 2.045405e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 59 194 - OD1_ABeta_7 OD2_ABeta_23 1 4.869853e-04 5.571271e-07 ; 0.323400 1.064186e-01 1.996855e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 59 195 + OD1_ABeta_7 OD2_ABeta_23 1 4.751924e-04 5.261987e-07 ; 0.321647 1.072826e-01 2.045405e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 59 195 OD1_ABeta_7 O_ABeta_23 1 3.794658e-04 4.686125e-07 ; 0.327547 7.681950e-02 8.769000e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 59 197 OD1_ABeta_7 CA_ABeta_24 1 4.761557e-04 5.466855e-07 ; 0.323592 1.036813e-01 1.850527e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 59 199 OD1_ABeta_7 CB_ABeta_24 1 7.969913e-04 1.340629e-06 ; 0.344860 1.184509e-01 2.790180e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 59 200 @@ -16106,7 +16033,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD1_ABeta_7 CG1_ABeta_40 1 4.919955e-04 5.407977e-07 ; 0.321252 1.118993e-01 2.325542e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 59 302 OD1_ABeta_7 CG2_ABeta_40 1 4.919955e-04 5.407977e-07 ; 0.321252 1.118993e-01 2.325542e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 59 303 OD1_ABeta_7 O_ABeta_40 1 5.846220e-04 8.068626e-07 ; 0.333673 1.058987e-01 1.968202e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 59 305 - OD1_ABeta_7 N_ABeta_41 1 0.000000e+00 4.121288e-07 ; 0.293710 -4.121288e-07 5.930500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 59 306 OD1_ABeta_7 CB_ABeta_41 1 5.688126e-04 9.448568e-07 ; 0.344138 8.560761e-02 1.119600e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 59 308 OD1_ABeta_7 CG1_ABeta_41 1 4.781022e-04 6.889979e-07 ; 0.336085 8.293992e-02 1.039565e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 59 309 OD1_ABeta_7 CG2_ABeta_41 1 3.751921e-04 3.753528e-07 ; 0.316250 9.375786e-02 1.404345e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 59 310 @@ -16199,9 +16125,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD2_ABeta_7 CB_ABeta_18 1 7.698024e-04 1.459241e-06 ; 0.351796 1.015247e-01 1.742830e-03 9.994750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 60 149 OD2_ABeta_7 CG1_ABeta_18 1 3.458531e-04 3.024000e-07 ; 0.309230 9.888752e-02 1.619617e-03 1.000050e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 60 150 OD2_ABeta_7 CG2_ABeta_18 1 3.458531e-04 3.024000e-07 ; 0.309230 9.888752e-02 1.619617e-03 1.000050e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 60 151 - OD2_ABeta_7 C_ABeta_18 1 0.000000e+00 6.819228e-07 ; 0.306298 -6.819228e-07 8.726750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 60 152 OD2_ABeta_7 O_ABeta_18 1 4.890973e-04 6.416799e-07 ; 0.330867 9.319918e-02 1.382700e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 60 153 - OD2_ABeta_7 N_ABeta_19 1 0.000000e+00 4.367425e-07 ; 0.295134 -4.367425e-07 3.316250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 60 154 OD2_ABeta_7 CD1_ABeta_19 1 3.468177e-04 4.005104e-07 ; 0.323906 7.508076e-02 8.355175e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 60 158 OD2_ABeta_7 CD2_ABeta_19 1 3.468177e-04 4.005104e-07 ; 0.323906 7.508076e-02 8.355175e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 60 159 OD2_ABeta_7 CE1_ABeta_19 1 3.434183e-04 3.305023e-07 ; 0.314214 8.920977e-02 1.237535e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 60 160 @@ -16220,9 +16144,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD2_ABeta_7 O_ABeta_21 1 4.136988e-04 5.906599e-07 ; 0.335564 7.243878e-02 7.763450e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 60 180 OD2_ABeta_7 OE1_ABeta_22 1 5.228563e-04 6.299404e-07 ; 0.326202 1.084939e-01 2.115462e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 60 186 OD2_ABeta_7 OE2_ABeta_22 1 5.228563e-04 6.299404e-07 ; 0.326202 1.084939e-01 2.115462e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 60 187 - OD2_ABeta_7 C_ABeta_22 1 0.000000e+00 7.188666e-07 ; 0.307648 -7.188666e-07 5.259500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 60 188 OD2_ABeta_7 O_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 189 - OD2_ABeta_7 N_ABeta_23 1 0.000000e+00 5.169842e-07 ; 0.299311 -5.169842e-07 4.985000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 60 190 OD2_ABeta_7 OD1_ABeta_23 1 4.751924e-04 5.261987e-07 ; 0.321647 1.072826e-01 2.045405e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 60 194 OD2_ABeta_7 OD2_ABeta_23 1 4.751924e-04 5.261987e-07 ; 0.321647 1.072826e-01 2.045405e-03 0.000000e+00 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 60 195 OD2_ABeta_7 O_ABeta_23 1 3.794658e-04 4.686125e-07 ; 0.327547 7.681950e-02 8.769000e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 60 197 @@ -16317,7 +16239,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 OD2_ABeta_7 CG1_ABeta_40 1 4.919955e-04 5.407977e-07 ; 0.321252 1.118993e-01 2.325542e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 60 302 OD2_ABeta_7 CG2_ABeta_40 1 4.919955e-04 5.407977e-07 ; 0.321252 1.118993e-01 2.325542e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 60 303 OD2_ABeta_7 O_ABeta_40 1 5.846220e-04 8.068626e-07 ; 0.333673 1.058987e-01 1.968202e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 60 305 - OD2_ABeta_7 N_ABeta_41 1 0.000000e+00 4.121288e-07 ; 0.293710 -4.121288e-07 5.930500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 60 306 OD2_ABeta_7 CB_ABeta_41 1 5.688126e-04 9.448568e-07 ; 0.344138 8.560761e-02 1.119600e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 60 308 OD2_ABeta_7 CG1_ABeta_41 1 4.781022e-04 6.889979e-07 ; 0.336085 8.293992e-02 1.039565e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 60 309 OD2_ABeta_7 CG2_ABeta_41 1 3.751921e-04 3.753528e-07 ; 0.316250 9.375786e-02 1.404345e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 60 310 @@ -16420,7 +16341,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_7 CE1_ABeta_19 1 1.110684e-03 2.419789e-06 ; 0.360051 1.274512e-01 3.583495e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 160 C_ABeta_7 CE2_ABeta_19 1 1.110684e-03 2.419789e-06 ; 0.360051 1.274512e-01 3.583495e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 161 C_ABeta_7 CZ_ABeta_19 1 1.226423e-03 2.713825e-06 ; 0.360986 1.385603e-01 4.880275e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 162 - C_ABeta_7 N_ABeta_20 1 0.000000e+00 1.641616e-06 ; 0.329564 -1.641616e-06 4.600000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 61 165 C_ABeta_7 CA_ABeta_20 1 2.382769e-03 1.886223e-05 ; 0.446428 7.525072e-02 8.394750e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 61 166 C_ABeta_7 CB_ABeta_20 1 1.294168e-03 3.998464e-06 ; 0.381637 1.047196e-01 1.904727e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 61 167 C_ABeta_7 CG_ABeta_20 1 9.181769e-04 2.278854e-06 ; 0.367958 9.248604e-02 1.355555e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 168 @@ -16431,15 +16351,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_7 CZ_ABeta_20 1 1.012890e-03 1.736163e-06 ; 0.345943 1.477319e-01 6.297790e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 173 C_ABeta_7 CA_ABeta_21 1 2.085931e-03 1.444005e-05 ; 0.436561 7.533054e-02 8.413400e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 61 177 C_ABeta_7 CB_ABeta_21 1 9.304218e-04 2.297295e-06 ; 0.367640 9.420696e-02 1.421990e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 61 178 - C_ABeta_7 C_ABeta_21 1 0.000000e+00 2.650007e-06 ; 0.342981 -2.650007e-06 8.640000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 179 - C_ABeta_7 O_ABeta_21 1 0.000000e+00 8.549781e-07 ; 0.312126 -8.549781e-07 7.591000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 61 180 - C_ABeta_7 N_ABeta_22 1 0.000000e+00 1.532033e-06 ; 0.327672 -1.532033e-06 8.959500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 61 181 C_ABeta_7 CB_ABeta_22 1 1.342447e-03 5.481577e-06 ; 0.399793 8.219185e-02 1.018167e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 61 183 C_ABeta_7 CG_ABeta_22 1 1.219355e-03 5.175709e-06 ; 0.402383 7.181750e-02 7.630500e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 61 184 - C_ABeta_7 N_ABeta_23 1 0.000000e+00 1.751844e-06 ; 0.331353 -1.751844e-06 2.352500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 61 190 - C_ABeta_7 C_ABeta_23 1 0.000000e+00 2.925019e-06 ; 0.345815 -2.925019e-06 3.272000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 61 196 - C_ABeta_7 O_ABeta_23 1 0.000000e+00 8.295969e-07 ; 0.311343 -8.295969e-07 1.006000e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 61 197 - C_ABeta_7 N_ABeta_24 1 0.000000e+00 1.684602e-06 ; 0.330274 -1.684602e-06 3.541500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 61 198 C_ABeta_7 CA_ABeta_24 1 3.216266e-03 2.244708e-05 ; 0.437154 1.152084e-01 2.549645e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 61 199 C_ABeta_7 CB_ABeta_24 1 3.095629e-03 1.497006e-05 ; 0.411225 1.600348e-01 8.866262e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 61 200 C_ABeta_7 CG1_ABeta_24 1 1.418179e-03 3.098942e-06 ; 0.360230 1.622514e-01 9.429855e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 61 201 @@ -16652,12 +16565,9 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_7 OE1_ABeta_22 1 4.428158e-04 5.339269e-07 ; 0.326244 9.181305e-02 1.330427e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 62 186 O_ABeta_7 OE2_ABeta_22 1 4.428158e-04 5.339269e-07 ; 0.326244 9.181305e-02 1.330427e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 62 187 O_ABeta_7 O_ABeta_22 1 2.521419e-04 2.188935e-07 ; 0.308862 7.261014e-02 7.800525e-04 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 62 189 - O_ABeta_7 N_ABeta_23 1 0.000000e+00 5.638601e-07 ; 0.301484 -5.638601e-07 2.082750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 62 190 O_ABeta_7 OD1_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 62 194 O_ABeta_7 OD2_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 62 195 - O_ABeta_7 C_ABeta_23 1 0.000000e+00 8.302984e-07 ; 0.311365 -8.302984e-07 9.982000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 62 196 O_ABeta_7 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 62 197 - O_ABeta_7 N_ABeta_24 1 0.000000e+00 4.928966e-07 ; 0.298124 -4.928966e-07 8.087250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 62 198 O_ABeta_7 CA_ABeta_24 1 6.074533e-04 8.039631e-07 ; 0.331350 1.147439e-01 2.516933e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 62 199 O_ABeta_7 CB_ABeta_24 1 9.497555e-04 1.423989e-06 ; 0.338311 1.583641e-01 8.463852e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 62 200 O_ABeta_7 CG1_ABeta_24 1 4.868868e-04 3.757275e-07 ; 0.302859 1.577332e-01 8.316667e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 62 201 @@ -16795,7 +16705,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_8 CB_ABeta_12 1 2.780103e-03 9.715463e-06 ; 0.389553 1.988833e-01 2.611082e-02 1.000025e-04 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 96 N_ABeta_8 CG1_ABeta_12 1 1.169355e-03 1.983263e-06 ; 0.345334 1.723663e-01 2.085983e-02 1.730050e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 97 N_ABeta_8 CG2_ABeta_12 1 1.169355e-03 1.983263e-06 ; 0.345334 1.723663e-01 2.085983e-02 1.730050e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 98 - N_ABeta_8 C_ABeta_12 1 0.000000e+00 1.569600e-06 ; 0.328334 -1.569600e-06 7.129000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 99 N_ABeta_8 CA_ABeta_13 1 3.067309e-03 1.676595e-05 ; 0.419706 1.402900e-01 5.120710e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 102 N_ABeta_8 CB_ABeta_13 1 1.274757e-03 2.709904e-06 ; 0.358581 1.499136e-01 6.691610e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 63 103 N_ABeta_8 CG_ABeta_13 1 6.954164e-04 9.568573e-07 ; 0.333503 1.263522e-01 3.475655e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 104 @@ -16842,15 +16751,12 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_8 CB_ABeta_18 1 2.103937e-03 9.814501e-06 ; 0.408764 1.127554e-01 2.381560e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 149 N_ABeta_8 CG1_ABeta_18 1 9.020225e-04 1.731897e-06 ; 0.352547 1.174499e-01 2.713600e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 150 N_ABeta_8 CG2_ABeta_18 1 9.020225e-04 1.731897e-06 ; 0.352547 1.174499e-01 2.713600e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 151 - N_ABeta_8 N_ABeta_19 1 0.000000e+00 9.372777e-07 ; 0.314525 -9.372777e-07 5.410250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 154 N_ABeta_8 CB_ABeta_19 1 8.786531e-04 2.482437e-06 ; 0.375990 7.774932e-02 8.998650e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 63 156 N_ABeta_8 CD1_ABeta_19 1 4.493855e-04 6.139835e-07 ; 0.333111 8.222832e-02 1.019200e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 158 N_ABeta_8 CD2_ABeta_19 1 4.493855e-04 6.139835e-07 ; 0.333111 8.222832e-02 1.019200e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 159 N_ABeta_8 CE1_ABeta_19 1 6.096842e-04 8.473330e-07 ; 0.334060 1.096720e-01 2.185902e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 160 N_ABeta_8 CE2_ABeta_19 1 6.096842e-04 8.473330e-07 ; 0.334060 1.096720e-01 2.185902e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 161 N_ABeta_8 CZ_ABeta_19 1 6.259359e-04 8.190344e-07 ; 0.330721 1.195908e-01 2.880020e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 162 - N_ABeta_8 C_ABeta_19 1 0.000000e+00 1.700080e-06 ; 0.330526 -1.700080e-06 3.223250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 163 - N_ABeta_8 N_ABeta_20 1 0.000000e+00 9.933115e-07 ; 0.316051 -9.933115e-07 3.007000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 165 N_ABeta_8 CB_ABeta_20 1 8.875472e-04 2.180464e-06 ; 0.367333 9.031793e-02 1.276257e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 63 167 N_ABeta_8 CG_ABeta_20 1 6.637762e-04 1.293867e-06 ; 0.353436 8.513217e-02 1.104898e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 168 N_ABeta_8 CD1_ABeta_20 1 6.020769e-04 8.831602e-07 ; 0.337079 1.026135e-01 1.796395e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 169 @@ -16858,17 +16764,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_8 CE1_ABeta_20 1 6.898282e-04 9.401974e-07 ; 0.332976 1.265327e-01 3.493145e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 171 N_ABeta_8 CE2_ABeta_20 1 6.898282e-04 9.401974e-07 ; 0.332976 1.265327e-01 3.493145e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 172 N_ABeta_8 CZ_ABeta_20 1 7.041800e-04 9.373158e-07 ; 0.331666 1.322579e-01 4.095862e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 173 - N_ABeta_8 N_ABeta_21 1 0.000000e+00 8.973768e-07 ; 0.313387 -8.973768e-07 8.219750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 176 N_ABeta_8 CB_ABeta_21 1 5.746206e-04 1.016693e-06 ; 0.347777 8.119188e-02 9.902500e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 178 - N_ABeta_8 C_ABeta_21 1 0.000000e+00 1.600857e-06 ; 0.328874 -1.600857e-06 5.894500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 179 - N_ABeta_8 O_ABeta_21 1 0.000000e+00 4.914658e-07 ; 0.298051 -4.914658e-07 8.311500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 63 180 - N_ABeta_8 N_ABeta_22 1 0.000000e+00 9.947339e-07 ; 0.316089 -9.947339e-07 2.962500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 181 - N_ABeta_8 C_ABeta_22 1 0.000000e+00 1.865538e-06 ; 0.333094 -1.865538e-06 1.178000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 188 - N_ABeta_8 O_ABeta_22 1 0.000000e+00 5.314913e-07 ; 0.300002 -5.314913e-07 3.867000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 63 189 - N_ABeta_8 N_ABeta_23 1 0.000000e+00 1.199112e-06 ; 0.321049 -1.199112e-06 3.477500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 190 - N_ABeta_8 C_ABeta_23 1 0.000000e+00 1.787696e-06 ; 0.331913 -1.787696e-06 1.891500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 196 - N_ABeta_8 O_ABeta_23 1 0.000000e+00 5.022218e-07 ; 0.298590 -5.022218e-07 6.766750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 63 197 - N_ABeta_8 N_ABeta_24 1 0.000000e+00 1.007886e-06 ; 0.316435 -1.007886e-06 2.581000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 198 N_ABeta_8 CA_ABeta_24 1 2.508642e-03 1.841944e-05 ; 0.440866 8.541634e-02 1.113662e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 199 N_ABeta_8 CB_ABeta_24 1 2.348700e-03 1.032496e-05 ; 0.404741 1.335693e-01 4.247962e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 200 N_ABeta_8 CG1_ABeta_24 1 9.749551e-04 1.709064e-06 ; 0.347239 1.390436e-01 4.946297e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 63 201 @@ -16876,7 +16772,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_8 C_ABeta_24 1 7.445792e-04 1.943495e-06 ; 0.371061 7.131458e-02 7.524550e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 63 203 N_ABeta_8 N_ABeta_25 1 6.072408e-04 1.212690e-06 ; 0.354866 7.601725e-02 8.575575e-04 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 205 N_ABeta_8 CA_ABeta_25 1 8.785285e-04 1.495834e-06 ; 0.345558 1.289937e-01 3.740517e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 63 206 - N_ABeta_8 N_ABeta_26 1 0.000000e+00 8.806037e-07 ; 0.312895 -8.806037e-07 9.799750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 63 209 N_ABeta_8 CA_ABeta_26 1 1.394402e-03 5.128490e-06 ; 0.392886 9.478212e-02 1.444912e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 210 N_ABeta_8 CB_ABeta_26 1 7.621195e-04 1.589626e-06 ; 0.357447 9.134634e-02 1.313275e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 63 211 N_ABeta_8 CA_ABeta_27 1 1.667047e-03 6.520471e-06 ; 0.396937 1.065508e-01 2.004210e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 63 216 @@ -17777,7 +17672,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_8 CE2_ABeta_19 1 1.103111e-03 2.193064e-06 ; 0.354600 1.387162e-01 4.901475e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 161 C_ABeta_8 CZ_ABeta_19 1 1.208914e-03 2.520645e-06 ; 0.357426 1.449504e-01 5.829120e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 162 C_ABeta_8 O_ABeta_19 1 2.196971e-04 1.710345e-07 ; 0.303303 7.055129e-02 7.366550e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 67 164 - C_ABeta_8 N_ABeta_20 1 0.000000e+00 1.606776e-06 ; 0.328975 -1.606776e-06 5.686000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 67 165 C_ABeta_8 CA_ABeta_20 1 1.624461e-03 9.010287e-06 ; 0.420731 7.321834e-02 7.933550e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 67 166 C_ABeta_8 CB_ABeta_20 1 1.294642e-03 3.981030e-06 ; 0.381336 1.052553e-01 1.933307e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 67 167 C_ABeta_8 CG_ABeta_20 1 1.319376e-03 4.161058e-06 ; 0.382947 1.045859e-01 1.897660e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 168 @@ -17786,13 +17680,8 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_8 CE1_ABeta_20 1 1.138438e-03 2.334495e-06 ; 0.356435 1.387924e-01 4.911875e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 171 C_ABeta_8 CE2_ABeta_20 1 1.138438e-03 2.334495e-06 ; 0.356435 1.387924e-01 4.911875e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 172 C_ABeta_8 CZ_ABeta_20 1 1.252284e-03 2.674256e-06 ; 0.358853 1.466029e-01 6.103167e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 173 - C_ABeta_8 N_ABeta_21 1 0.000000e+00 1.571642e-06 ; 0.328369 -1.571642e-06 7.041000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 67 176 C_ABeta_8 CB_ABeta_21 1 1.005255e-03 3.058077e-06 ; 0.380653 8.261216e-02 1.030135e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 67 178 - C_ABeta_8 C_ABeta_21 1 0.000000e+00 2.790941e-06 ; 0.344466 -2.790941e-06 5.253000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 67 179 - C_ABeta_8 O_ABeta_21 1 0.000000e+00 8.698127e-07 ; 0.312573 -8.698127e-07 6.439000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 67 180 - C_ABeta_8 N_ABeta_22 1 0.000000e+00 1.597653e-06 ; 0.328819 -1.597653e-06 6.010500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 67 181 C_ABeta_8 CG_ABeta_22 1 9.169610e-04 2.928766e-06 ; 0.383756 7.177233e-02 7.620925e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 67 184 - C_ABeta_8 N_ABeta_23 1 0.000000e+00 1.900163e-06 ; 0.333605 -1.900163e-06 9.542500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 67 190 C_ABeta_8 CA_ABeta_24 1 2.738235e-03 1.537047e-05 ; 0.421570 1.219535e-01 3.075565e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 67 199 C_ABeta_8 CB_ABeta_24 1 2.944853e-03 1.429506e-05 ; 0.411485 1.516636e-01 7.025245e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 67 200 C_ABeta_8 CG1_ABeta_24 1 1.433914e-03 3.326946e-06 ; 0.363848 1.545043e-01 7.602587e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 67 201 @@ -17991,25 +17880,18 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_8 CE2_ABeta_19 1 3.869465e-04 3.002893e-07 ; 0.303143 1.246528e-01 3.315255e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 161 O_ABeta_8 CZ_ABeta_19 1 4.204609e-04 3.306198e-07 ; 0.303809 1.336787e-01 4.260907e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 162 O_ABeta_8 O_ABeta_19 1 4.078938e-04 4.141270e-07 ; 0.317028 1.004386e-01 1.690990e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 68 164 - O_ABeta_8 N_ABeta_20 1 0.000000e+00 5.120866e-07 ; 0.299074 -5.120866e-07 5.603750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 68 165 O_ABeta_8 CB_ABeta_20 1 3.964892e-04 5.066897e-07 ; 0.329421 7.756409e-02 8.952425e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 68 167 O_ABeta_8 CD1_ABeta_20 1 3.228918e-04 2.589704e-07 ; 0.304812 1.006477e-01 1.700850e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 169 O_ABeta_8 CD2_ABeta_20 1 3.228918e-04 2.589704e-07 ; 0.304812 1.006477e-01 1.700850e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 170 O_ABeta_8 CE1_ABeta_20 1 3.712383e-04 2.680267e-07 ; 0.299517 1.285487e-01 3.694522e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 171 O_ABeta_8 CE2_ABeta_20 1 3.712383e-04 2.680267e-07 ; 0.299517 1.285487e-01 3.694522e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 172 O_ABeta_8 CZ_ABeta_20 1 4.127199e-04 3.145897e-07 ; 0.302237 1.353650e-01 4.465420e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 173 - O_ABeta_8 C_ABeta_20 1 0.000000e+00 8.423621e-07 ; 0.311739 -8.423621e-07 8.731500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 174 O_ABeta_8 O_ABeta_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 175 - O_ABeta_8 N_ABeta_21 1 0.000000e+00 5.172581e-07 ; 0.299325 -5.172581e-07 5.076250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 68 176 O_ABeta_8 CB_ABeta_21 1 2.466968e-04 2.041806e-07 ; 0.306414 7.451651e-02 8.225125e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 68 178 - O_ABeta_8 C_ABeta_21 1 0.000000e+00 8.766932e-07 ; 0.312779 -8.766932e-07 5.965750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 179 O_ABeta_8 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 180 - O_ABeta_8 N_ABeta_22 1 0.000000e+00 5.105731e-07 ; 0.299000 -5.105731e-07 5.768250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 68 181 O_ABeta_8 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 186 O_ABeta_8 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 187 - O_ABeta_8 C_ABeta_22 1 0.000000e+00 9.189727e-07 ; 0.314009 -9.189727e-07 3.732000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 68 188 O_ABeta_8 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 189 - O_ABeta_8 N_ABeta_23 1 0.000000e+00 5.929095e-07 ; 0.302749 -5.929095e-07 1.195250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 68 190 O_ABeta_8 OD1_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 194 O_ABeta_8 OD2_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 195 O_ABeta_8 O_ABeta_23 1 3.003403e-04 2.463671e-07 ; 0.305958 9.153446e-02 1.320162e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 68 197 @@ -18128,7 +18010,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_9 CE1_ABeta_10 1 0.000000e+00 1.305077e-06 ; 0.323323 -1.305077e-06 2.115642e-02 4.963545e-03 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 79 N_ABeta_9 CE2_ABeta_10 1 0.000000e+00 1.305077e-06 ; 0.323323 -1.305077e-06 2.115642e-02 4.963545e-03 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 80 N_ABeta_9 CZ_ABeta_10 1 0.000000e+00 1.074202e-05 ; 0.385411 -1.074202e-05 2.778980e-03 4.545200e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 81 - N_ABeta_9 OH_ABeta_10 1 0.000000e+00 7.076765e-07 ; 0.307246 -7.076765e-07 5.564000e-05 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 69 82 N_ABeta_9 C_ABeta_10 1 0.000000e+00 1.612862e-06 ; 0.329079 -1.612862e-06 1.311447e-01 7.184023e-02 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 83 N_ABeta_9 O_ABeta_10 1 0.000000e+00 5.900347e-07 ; 0.302626 -5.900347e-07 2.071449e-02 2.496373e-02 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 69 84 N_ABeta_9 N_ABeta_11 1 1.252725e-03 3.622517e-06 ; 0.377450 1.083031e-01 1.560915e-01 7.685350e-03 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 69 85 @@ -18213,10 +18094,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_9 CE1_ABeta_20 1 5.900984e-04 6.241382e-07 ; 0.319197 1.394788e-01 5.006510e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 171 N_ABeta_9 CE2_ABeta_20 1 5.900984e-04 6.241382e-07 ; 0.319197 1.394788e-01 5.006510e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 172 N_ABeta_9 CZ_ABeta_20 1 5.992011e-04 6.221701e-07 ; 0.318217 1.442700e-01 5.719880e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 69 173 - N_ABeta_9 N_ABeta_21 1 0.000000e+00 9.191674e-07 ; 0.314014 -9.191674e-07 6.541250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 69 176 - N_ABeta_9 N_ABeta_22 1 0.000000e+00 9.906599e-07 ; 0.315981 -9.906599e-07 3.091750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 69 181 N_ABeta_9 CG_ABeta_22 1 5.512196e-04 1.024314e-06 ; 0.350632 7.415768e-02 8.143475e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 69 184 - N_ABeta_9 N_ABeta_23 1 0.000000e+00 1.051937e-06 ; 0.317565 -1.051937e-06 1.626500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 69 190 N_ABeta_9 CA_ABeta_23 1 1.152814e-03 4.609302e-06 ; 0.398394 7.208143e-02 7.686700e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 69 191 N_ABeta_9 CB_ABeta_23 1 4.854018e-04 7.580328e-07 ; 0.340616 7.770603e-02 8.987825e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 69 192 N_ABeta_9 CA_ABeta_24 1 2.215202e-03 1.014525e-05 ; 0.407513 1.209216e-01 2.988580e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 69 199 @@ -18564,7 +18442,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_9 CE1_ABeta_10 1 0.000000e+00 2.858247e-06 ; 0.345150 -2.858247e-06 1.892533e-01 1.470726e-01 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 79 C_ABeta_9 CE2_ABeta_10 1 0.000000e+00 2.858247e-06 ; 0.345150 -2.858247e-06 1.892533e-01 1.470726e-01 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 80 C_ABeta_9 CZ_ABeta_10 1 0.000000e+00 2.842337e-06 ; 0.344990 -2.842337e-06 4.596311e-02 2.633143e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 81 - C_ABeta_9 OH_ABeta_10 1 0.000000e+00 1.802149e-06 ; 0.332136 -1.802149e-06 5.150000e-07 0.000000e+00 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 71 82 C_ABeta_9 O_ABeta_10 1 0.000000e+00 1.401341e-06 ; 0.325246 -1.401341e-06 8.979428e-01 9.008282e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 71 84 C_ABeta_9 N_ABeta_11 1 0.000000e+00 1.263690e-06 ; 0.322456 -1.263690e-06 9.873630e-01 9.513527e-01 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 71 85 C_ABeta_9 CA_ABeta_11 1 0.000000e+00 7.562663e-06 ; 0.374303 -7.562663e-06 9.151635e-01 7.641136e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 71 86 @@ -18651,8 +18528,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 C_ABeta_9 CZ_ABeta_20 1 1.024454e-03 1.630827e-06 ; 0.341706 1.608855e-01 9.078467e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 173 C_ABeta_9 CA_ABeta_21 1 1.575543e-03 6.752356e-06 ; 0.403030 9.190633e-02 1.333882e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 71 177 C_ABeta_9 CB_ABeta_21 1 6.671300e-04 1.176387e-06 ; 0.347581 9.458251e-02 1.436915e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 71 178 - C_ABeta_9 C_ABeta_22 1 0.000000e+00 2.608781e-06 ; 0.342534 -2.608781e-06 9.993750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 188 - C_ABeta_9 N_ABeta_23 1 0.000000e+00 2.050867e-06 ; 0.335734 -2.050867e-06 3.815000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 71 190 C_ABeta_9 CB_ABeta_23 1 1.076965e-03 3.338875e-06 ; 0.381856 8.684467e-02 1.158777e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 71 192 C_ABeta_9 CG_ABeta_23 1 9.877902e-04 2.695821e-06 ; 0.373827 9.048537e-02 1.282212e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 71 193 C_ABeta_9 OD1_ABeta_23 1 2.936894e-04 2.982428e-07 ; 0.317040 7.230138e-02 7.733850e-04 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 71 194 @@ -18777,7 +18652,7 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_9 CE1_ABeta_10 1 0.000000e+00 2.042595e-06 ; 0.335621 -2.042595e-06 4.889006e-02 5.478128e-02 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 79 O_ABeta_9 CE2_ABeta_10 1 0.000000e+00 2.042595e-06 ; 0.335621 -2.042595e-06 4.889006e-02 5.478128e-02 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 80 O_ABeta_9 CZ_ABeta_10 1 0.000000e+00 1.573528e-06 ; 0.328402 -1.573528e-06 1.680389e-02 1.867936e-02 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 81 - O_ABeta_9 OH_ABeta_10 1 0.000000e+00 5.697985e-07 ; 0.301747 -5.697985e-07 8.700000e-07 1.594175e-04 0.000725 0.000104 3.634061e-07 0.421438 True native_MD 72 82 + O_ABeta_9 OH_ABeta_10 1 0.000000e+00 3.804746e-07 ; 0.291761 -3.804746e-07 8.700000e-07 1.594175e-04 0.000725 0.000104 3.634061e-07 0.421438 True native_MD 72 82 O_ABeta_9 C_ABeta_10 1 0.000000e+00 7.778545e-07 ; 0.309676 -7.778545e-07 9.999264e-01 9.855315e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 83 O_ABeta_9 O_ABeta_10 1 0.000000e+00 2.153132e-06 ; 0.337098 -2.153132e-06 9.719286e-01 8.741723e-01 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 72 84 O_ABeta_9 N_ABeta_11 1 0.000000e+00 8.134384e-07 ; 0.310833 -8.134384e-07 7.872625e-01 5.985311e-01 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 72 85 @@ -18873,14 +18748,10 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 O_ABeta_9 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 180 O_ABeta_9 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 186 O_ABeta_9 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 187 - O_ABeta_9 C_ABeta_22 1 0.000000e+00 8.880967e-07 ; 0.313116 -8.880967e-07 5.256750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 188 O_ABeta_9 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 189 - O_ABeta_9 N_ABeta_23 1 0.000000e+00 6.846924e-07 ; 0.306402 -6.846924e-07 2.067500e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 72 190 O_ABeta_9 OD1_ABeta_23 1 3.199926e-04 3.303157e-07 ; 0.317906 7.749804e-02 8.936000e-04 5.001500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 72 194 O_ABeta_9 OD2_ABeta_23 1 3.199926e-04 3.303157e-07 ; 0.317906 7.749804e-02 8.936000e-04 5.001500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 72 195 - O_ABeta_9 C_ABeta_23 1 0.000000e+00 9.327357e-07 ; 0.314398 -9.327357e-07 3.203500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 72 196 O_ABeta_9 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 197 - O_ABeta_9 N_ABeta_24 1 0.000000e+00 5.858289e-07 ; 0.302446 -5.858289e-07 1.368500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 72 198 O_ABeta_9 CA_ABeta_24 1 1.045839e-03 2.538912e-06 ; 0.366604 1.077016e-01 2.069375e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 72 199 O_ABeta_9 CB_ABeta_24 1 1.114511e-03 1.938442e-06 ; 0.346786 1.601976e-01 8.906473e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 72 200 O_ABeta_9 CG1_ABeta_24 1 4.574563e-04 3.288036e-07 ; 0.299294 1.591120e-01 8.641667e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 72 201 @@ -19045,7 +18916,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_10 CD_ABeta_16 1 1.526638e-03 4.532610e-06 ; 0.379113 1.285475e-01 3.694405e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 134 N_ABeta_10 CE_ABeta_16 1 1.943141e-03 7.021421e-06 ; 0.391730 1.344385e-01 4.351870e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 135 N_ABeta_10 NZ_ABeta_16 1 1.632144e-03 5.423531e-06 ; 0.386296 1.227933e-01 3.148220e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 73 136 - N_ABeta_10 N_ABeta_17 1 0.000000e+00 8.967492e-07 ; 0.313369 -8.967492e-07 8.274000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 73 139 N_ABeta_10 CA_ABeta_17 1 1.676895e-03 7.907298e-06 ; 0.409500 8.890447e-02 1.227075e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 140 N_ABeta_10 CB_ABeta_17 1 1.141010e-03 4.021409e-06 ; 0.390105 8.093581e-02 9.832250e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 141 N_ABeta_10 CG_ABeta_17 1 3.786490e-03 2.557631e-05 ; 0.434777 1.401444e-01 5.100022e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 142 @@ -19055,8 +18925,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_10 CB_ABeta_18 1 2.068520e-03 1.017952e-05 ; 0.412425 1.050829e-01 1.924062e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 149 N_ABeta_10 CG1_ABeta_18 1 6.048846e-04 9.357353e-07 ; 0.340079 9.775346e-02 1.569347e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 73 150 N_ABeta_10 CG2_ABeta_18 1 6.048846e-04 9.357353e-07 ; 0.340079 9.775346e-02 1.569347e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 73 151 - N_ABeta_10 C_ABeta_18 1 0.000000e+00 1.519748e-06 ; 0.327452 -1.519748e-06 9.654750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 152 - N_ABeta_10 O_ABeta_18 1 0.000000e+00 5.111935e-07 ; 0.299030 -5.111935e-07 5.700250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 73 153 N_ABeta_10 CB_ABeta_19 1 9.450784e-04 2.591894e-06 ; 0.374132 8.615065e-02 1.136632e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 156 N_ABeta_10 CG_ABeta_19 1 5.048647e-04 8.079777e-07 ; 0.342009 7.886615e-02 9.282450e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 157 N_ABeta_10 CD1_ABeta_19 1 6.220436e-04 9.589870e-07 ; 0.339885 1.008716e-01 1.711470e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 158 @@ -19064,8 +18932,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_10 CE1_ABeta_19 1 6.717033e-04 9.342288e-07 ; 0.334102 1.207374e-01 2.973312e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 160 N_ABeta_10 CE2_ABeta_19 1 6.717033e-04 9.342288e-07 ; 0.334102 1.207374e-01 2.973312e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 161 N_ABeta_10 CZ_ABeta_19 1 7.171435e-04 1.000033e-06 ; 0.334247 1.285695e-01 3.696665e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 162 - N_ABeta_10 C_ABeta_19 1 0.000000e+00 1.738738e-06 ; 0.331146 -1.738738e-06 2.547750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 163 - N_ABeta_10 N_ABeta_20 1 0.000000e+00 9.330271e-07 ; 0.314406 -9.330271e-07 5.656750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 73 165 N_ABeta_10 CB_ABeta_20 1 1.105505e-03 3.229262e-06 ; 0.378086 9.461466e-02 1.438200e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 167 N_ABeta_10 CG_ABeta_20 1 7.904495e-04 1.783836e-06 ; 0.362171 8.756558e-02 1.182237e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 168 N_ABeta_10 CD1_ABeta_20 1 5.807094e-04 8.356025e-07 ; 0.336001 1.008923e-01 1.712455e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 169 @@ -19073,9 +18939,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_10 CE1_ABeta_20 1 7.521363e-04 1.147184e-06 ; 0.339278 1.232821e-01 3.191297e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 171 N_ABeta_10 CE2_ABeta_20 1 7.521363e-04 1.147184e-06 ; 0.339278 1.232821e-01 3.191297e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 172 N_ABeta_10 CZ_ABeta_20 1 9.666275e-04 1.734689e-06 ; 0.348600 1.346594e-01 4.378677e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 173 - N_ABeta_10 N_ABeta_22 1 0.000000e+00 9.089265e-07 ; 0.313721 -9.089265e-07 7.282500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 73 181 - N_ABeta_10 C_ABeta_22 1 0.000000e+00 1.681578e-06 ; 0.330225 -1.681578e-06 3.607250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 188 - N_ABeta_10 N_ABeta_23 1 0.000000e+00 1.295963e-06 ; 0.323134 -1.295963e-06 1.260000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 73 190 N_ABeta_10 CA_ABeta_23 1 1.129109e-03 4.469222e-06 ; 0.397725 7.131482e-02 7.524600e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 191 N_ABeta_10 CB_ABeta_23 1 7.146355e-04 1.506841e-06 ; 0.358094 8.473091e-02 1.092640e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 192 N_ABeta_10 CG_ABeta_23 1 2.161248e-04 1.507830e-07 ; 0.297811 7.744557e-02 8.922975e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 73 193 @@ -19113,7 +18976,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 N_ABeta_10 CG1_ABeta_31 1 1.312336e-03 3.753914e-06 ; 0.376767 1.146953e-01 2.513537e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 244 N_ABeta_10 CG2_ABeta_31 1 8.812072e-04 1.499861e-06 ; 0.345538 1.294330e-01 3.786490e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 73 245 N_ABeta_10 CD_ABeta_31 1 1.000384e-03 1.853406e-06 ; 0.350456 1.349904e-01 4.419157e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 73 246 - N_ABeta_10 N_ABeta_32 1 0.000000e+00 8.999471e-07 ; 0.313462 -8.999471e-07 8.001250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 73 249 N_ABeta_10 CA_ABeta_32 1 2.118788e-03 1.038305e-05 ; 0.412135 1.080911e-01 2.091905e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 250 N_ABeta_10 CB_ABeta_32 1 2.886519e-03 1.606301e-05 ; 0.420961 1.296767e-01 3.812227e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 73 251 N_ABeta_10 CG1_ABeta_32 1 1.214047e-03 2.978292e-06 ; 0.367244 1.237211e-01 3.230485e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 73 252 @@ -19268,7 +19130,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CA_ABeta_10 CA_ABeta_22 1 3.550345e-03 3.818290e-05 ; 0.469822 8.253009e-02 1.027787e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 74 182 CA_ABeta_10 CB_ABeta_22 1 1.714996e-03 9.457357e-06 ; 0.420324 7.774932e-02 8.998650e-04 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 74 183 CA_ABeta_10 CG_ABeta_22 1 1.565075e-03 7.826702e-06 ; 0.413530 7.824048e-02 9.122375e-04 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 74 184 - CA_ABeta_10 N_ABeta_23 1 0.000000e+00 7.940359e-06 ; 0.375826 -7.940359e-06 6.655750e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 74 190 CA_ABeta_10 CA_ABeta_23 1 4.455290e-03 5.028564e-05 ; 0.473618 9.868426e-02 1.610490e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 74 191 CA_ABeta_10 CB_ABeta_23 1 1.564097e-03 6.145941e-06 ; 0.397241 9.951281e-02 1.648020e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 74 192 CA_ABeta_10 CG_ABeta_23 1 1.023435e-03 2.993251e-06 ; 0.378164 8.748181e-02 1.179487e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 74 193 @@ -19724,7 +19585,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CG_ABeta_10 CB_ABeta_26 1 1.210211e-03 2.943004e-06 ; 0.366709 1.244146e-01 3.293372e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 76 211 CG_ABeta_10 OG_ABeta_26 1 4.031912e-04 4.455794e-07 ; 0.321540 9.120886e-02 1.308265e-03 0.000000e+00 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 76 212 CG_ABeta_10 O_ABeta_26 1 2.977607e-04 2.956246e-07 ; 0.315849 7.497805e-02 8.331350e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 76 214 - CG_ABeta_10 N_ABeta_27 1 0.000000e+00 1.517172e-06 ; 0.327406 -1.517172e-06 9.807250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 76 215 CG_ABeta_10 CA_ABeta_27 1 2.308407e-03 1.115314e-05 ; 0.411163 1.194449e-01 2.868360e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 76 216 CG_ABeta_10 CB_ABeta_27 1 1.180928e-03 2.775871e-06 ; 0.364639 1.255994e-01 3.403667e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 76 217 CG_ABeta_10 CG_ABeta_27 1 9.612465e-04 2.162501e-06 ; 0.361982 1.068202e-01 2.019277e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 76 218 @@ -19824,8 +19684,6 @@ CG2_ABeta_41 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 CG_ABeta_10 O_ABeta_41 1 3.668742e-04 4.347541e-07 ; 0.325303 7.739818e-02 8.911225e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 76 313 CG_ABeta_10 CA_ABeta_42 1 2.620481e-03 1.318802e-05 ; 0.413968 1.301735e-01 3.865247e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 76 315 CG_ABeta_10 CB_ABeta_42 1 1.203884e-03 2.533484e-06 ; 0.357977 1.430182e-01 5.524240e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 76 316 - CG_ABeta_10 O1_ABeta_42 1 0.000000e+00 7.245815e-07 ; 0.307851 -7.245815e-07 4.863250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 76 318 - CG_ABeta_10 O2_ABeta_42 1 0.000000e+00 7.245815e-07 ; 0.307851 -7.245815e-07 4.863250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 76 319 CD1_ABeta_10 C_ABeta_10 1 0.000000e+00 3.851793e-06 ; 0.353839 -3.851793e-06 9.514570e-01 8.832825e-01 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 77 83 CD1_ABeta_10 O_ABeta_10 1 0.000000e+00 1.890547e-06 ; 0.333464 -1.890547e-06 2.419392e-01 2.429780e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 77 84 CD1_ABeta_10 N_ABeta_11 1 0.000000e+00 2.200411e-06 ; 0.337708 -2.200411e-06 2.244775e-01 3.215481e-01 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 77 85 @@ -20992,7 +20850,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CZ_ABeta_10 C_ABeta_42 1 1.293853e-03 3.225184e-06 ; 0.368224 1.297643e-01 3.821527e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 81 317 CZ_ABeta_10 O1_ABeta_42 1 3.461094e-04 2.734266e-07 ; 0.304045 1.095282e-01 2.177180e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 81 318 CZ_ABeta_10 O2_ABeta_42 1 3.461094e-04 2.734266e-07 ; 0.304045 1.095282e-01 2.177180e-03 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 81 319 - OH_ABeta_10 N_ABeta_11 1 0.000000e+00 1.257578e-06 ; 0.322325 -1.257578e-06 2.750000e-08 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 82 85 OH_ABeta_10 CB_ABeta_11 1 0.000000e+00 2.517692e-05 ; 0.413762 -2.517692e-05 1.249175e-03 3.266550e-04 0.000725 0.000104 2.783506e-06 0.499364 True native_MD 82 87 OH_ABeta_10 CG_ABeta_11 1 0.000000e+00 1.787471e-06 ; 0.331910 -1.787471e-06 9.854575e-03 1.507275e-03 0.000725 0.000104 2.783506e-06 0.499364 True native_MD 82 88 OH_ABeta_10 CD_ABeta_11 1 0.000000e+00 9.618785e-07 ; 0.315205 -9.618785e-07 4.114717e-03 8.310725e-04 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 82 89 @@ -21293,7 +21150,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- C_ABeta_10 CE1_ABeta_19 1 1.185572e-03 2.563256e-06 ; 0.359593 1.370893e-01 4.684720e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 160 C_ABeta_10 CE2_ABeta_19 1 1.185572e-03 2.563256e-06 ; 0.359593 1.370893e-01 4.684720e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 161 C_ABeta_10 CZ_ABeta_19 1 1.158294e-03 2.403601e-06 ; 0.357142 1.395454e-01 5.015797e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 162 - C_ABeta_10 N_ABeta_20 1 0.000000e+00 1.597954e-06 ; 0.328824 -1.597954e-06 5.999500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 83 165 C_ABeta_10 CB_ABeta_20 1 1.374866e-03 5.628079e-06 ; 0.399960 8.396544e-02 1.069632e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 83 167 C_ABeta_10 CD1_ABeta_20 1 7.199660e-04 1.353302e-06 ; 0.351302 9.575674e-02 1.484600e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 169 C_ABeta_10 CD2_ABeta_20 1 7.199660e-04 1.353302e-06 ; 0.351302 9.575674e-02 1.484600e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 170 @@ -21302,18 +21158,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- C_ABeta_10 CZ_ABeta_20 1 1.167752e-03 2.516333e-06 ; 0.359393 1.354792e-01 4.479632e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 173 C_ABeta_10 CA_ABeta_21 1 1.592567e-03 8.166003e-06 ; 0.415259 7.764725e-02 8.973150e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 177 C_ABeta_10 CB_ABeta_21 1 6.714300e-04 1.333986e-06 ; 0.354562 8.448705e-02 1.085257e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 83 178 - C_ABeta_10 C_ABeta_21 1 0.000000e+00 2.761169e-06 ; 0.344158 -2.761169e-06 5.835250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 179 - C_ABeta_10 O_ABeta_21 1 0.000000e+00 8.895704e-07 ; 0.313159 -8.895704e-07 5.171500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 83 180 - C_ABeta_10 N_ABeta_22 1 0.000000e+00 1.628404e-06 ; 0.329342 -1.628404e-06 4.985000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 83 181 - C_ABeta_10 CD_ABeta_22 1 0.000000e+00 2.609903e-06 ; 0.342546 -2.609903e-06 9.954250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 185 - C_ABeta_10 OE1_ABeta_22 1 0.000000e+00 7.082057e-07 ; 0.307265 -7.082057e-07 6.087000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 83 186 - C_ABeta_10 OE2_ABeta_22 1 0.000000e+00 7.082057e-07 ; 0.307265 -7.082057e-07 6.087000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 83 187 - C_ABeta_10 C_ABeta_22 1 0.000000e+00 2.843697e-06 ; 0.345004 -2.843697e-06 4.360250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 188 - C_ABeta_10 O_ABeta_22 1 0.000000e+00 8.516619e-07 ; 0.312025 -8.516619e-07 7.875500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 83 189 - C_ABeta_10 N_ABeta_23 1 0.000000e+00 2.014662e-06 ; 0.335236 -2.014662e-06 4.755000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 83 190 - C_ABeta_10 C_ABeta_23 1 0.000000e+00 2.946572e-06 ; 0.346027 -2.946572e-06 3.032250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 196 - C_ABeta_10 O_ABeta_23 1 0.000000e+00 8.552159e-07 ; 0.312133 -8.552159e-07 7.571000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 83 197 - C_ABeta_10 N_ABeta_24 1 0.000000e+00 1.846860e-06 ; 0.332815 -1.846860e-06 1.319750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 83 198 C_ABeta_10 CA_ABeta_24 1 1.976510e-03 1.384335e-05 ; 0.437412 7.054995e-02 7.366275e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 199 C_ABeta_10 CB_ABeta_24 1 2.424115e-03 1.372220e-05 ; 0.422161 1.070590e-01 2.032727e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 200 C_ABeta_10 CG1_ABeta_24 1 9.907809e-04 2.180995e-06 ; 0.360672 1.125228e-01 2.366210e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 83 201 @@ -21324,7 +21168,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- C_ABeta_10 O_ABeta_25 1 4.526441e-04 6.451737e-07 ; 0.335470 7.939207e-02 9.419175e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 83 208 C_ABeta_10 CA_ABeta_26 1 1.743085e-03 1.042816e-05 ; 0.426071 7.283995e-02 7.850525e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 210 C_ABeta_10 CB_ABeta_26 1 1.042754e-03 3.211781e-06 ; 0.381441 8.463657e-02 1.089778e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 83 211 - C_ABeta_10 N_ABeta_27 1 0.000000e+00 1.698078e-06 ; 0.330494 -1.698078e-06 3.262750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 83 215 C_ABeta_10 CA_ABeta_27 1 1.642217e-03 8.234265e-06 ; 0.413713 8.187974e-02 1.009370e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 216 C_ABeta_10 CB_ABeta_27 1 1.123965e-03 3.414932e-06 ; 0.380573 9.248331e-02 1.355452e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 83 217 C_ABeta_10 CG_ABeta_27 1 8.806200e-04 2.609196e-06 ; 0.378983 7.430369e-02 8.176600e-04 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 218 @@ -21409,9 +21252,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- C_ABeta_10 CD_ABeta_41 1 1.167128e-03 2.581509e-06 ; 0.360960 1.319178e-01 4.057320e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 83 311 C_ABeta_10 CA_ABeta_42 1 1.808710e-03 9.739780e-06 ; 0.418662 8.397092e-02 1.069795e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 83 315 C_ABeta_10 CB_ABeta_42 1 9.302395e-04 2.059346e-06 ; 0.361013 1.050510e-01 1.922357e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 83 316 - C_ABeta_10 C_ABeta_42 1 0.000000e+00 2.658104e-06 ; 0.343069 -2.658104e-06 8.396500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 83 317 - C_ABeta_10 O1_ABeta_42 1 0.000000e+00 7.192282e-07 ; 0.307661 -7.192282e-07 5.233500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 83 318 - C_ABeta_10 O2_ABeta_42 1 0.000000e+00 7.192282e-07 ; 0.307661 -7.192282e-07 5.233500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 83 319 O_ABeta_10 O_ABeta_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 84 84 O_ABeta_10 CB_ABeta_11 1 0.000000e+00 5.589070e-06 ; 0.364988 -5.589070e-06 9.999998e-01 9.999765e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 84 87 O_ABeta_10 CG_ABeta_11 1 0.000000e+00 5.141289e-06 ; 0.362457 -5.141289e-06 4.627084e-01 6.509108e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 84 88 @@ -21485,7 +21325,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- O_ABeta_10 CE2_ABeta_19 1 3.872771e-04 2.924453e-07 ; 0.301766 1.282151e-01 3.660417e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 161 O_ABeta_10 CZ_ABeta_19 1 3.820152e-04 2.670986e-07 ; 0.297919 1.365934e-01 4.620565e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 162 O_ABeta_10 O_ABeta_19 1 2.920126e-04 2.482139e-07 ; 0.307778 8.588497e-02 1.128267e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 84 164 - O_ABeta_10 N_ABeta_20 1 0.000000e+00 5.055119e-07 ; 0.298752 -5.055119e-07 6.354250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 84 165 O_ABeta_10 CB_ABeta_20 1 3.795493e-04 4.525678e-07 ; 0.325639 7.957794e-02 9.467975e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 84 167 O_ABeta_10 CD1_ABeta_20 1 2.799281e-04 2.146422e-07 ; 0.302537 9.126784e-02 1.310412e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 169 O_ABeta_10 CD2_ABeta_20 1 2.799281e-04 2.146422e-07 ; 0.302537 9.126784e-02 1.310412e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 170 @@ -21493,23 +21332,14 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- O_ABeta_10 CE2_ABeta_20 1 3.878936e-04 3.070671e-07 ; 0.304149 1.224989e-01 3.122552e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 172 O_ABeta_10 CZ_ABeta_20 1 3.484640e-04 2.335375e-07 ; 0.295824 1.299868e-01 3.845237e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 173 O_ABeta_10 O_ABeta_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 84 175 - O_ABeta_10 N_ABeta_21 1 0.000000e+00 5.341517e-07 ; 0.300127 -5.341517e-07 3.675250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 84 176 O_ABeta_10 CB_ABeta_21 1 2.426066e-04 2.063508e-07 ; 0.307811 7.130813e-02 7.523200e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 84 178 - O_ABeta_10 C_ABeta_21 1 0.000000e+00 8.361647e-07 ; 0.311548 -8.361647e-07 9.353000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 179 O_ABeta_10 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 84 180 - O_ABeta_10 N_ABeta_22 1 0.000000e+00 5.169243e-07 ; 0.299308 -5.169243e-07 5.108750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 84 181 - O_ABeta_10 CD_ABeta_22 1 0.000000e+00 8.465833e-07 ; 0.311869 -8.465833e-07 8.332000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 185 O_ABeta_10 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 186 O_ABeta_10 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 187 - O_ABeta_10 C_ABeta_22 1 0.000000e+00 8.480116e-07 ; 0.311913 -8.480116e-07 8.201000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 188 O_ABeta_10 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 84 189 - O_ABeta_10 N_ABeta_23 1 0.000000e+00 6.066294e-07 ; 0.303326 -6.066294e-07 9.195000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 84 190 - O_ABeta_10 CG_ABeta_23 1 0.000000e+00 8.406115e-07 ; 0.311685 -8.406115e-07 8.902750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 193 O_ABeta_10 OD1_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 194 O_ABeta_10 OD2_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 195 - O_ABeta_10 C_ABeta_23 1 0.000000e+00 8.358401e-07 ; 0.311537 -8.358401e-07 9.386750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 84 196 O_ABeta_10 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 84 197 - O_ABeta_10 N_ABeta_24 1 0.000000e+00 5.239697e-07 ; 0.299646 -5.239697e-07 4.465000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 84 198 O_ABeta_10 CA_ABeta_24 1 3.844660e-04 5.068321e-07 ; 0.331132 7.291078e-02 7.866000e-04 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 84 199 O_ABeta_10 CB_ABeta_24 1 6.081534e-04 9.045378e-07 ; 0.337859 1.022209e-01 1.776892e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 84 200 O_ABeta_10 CG1_ABeta_24 1 3.418659e-04 2.764124e-07 ; 0.305223 1.057046e-01 1.957610e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 84 201 @@ -21664,72 +21494,42 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- N_ABeta_11 CE_ABeta_16 1 2.154780e-03 7.422847e-06 ; 0.388622 1.563779e-01 8.009115e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 135 N_ABeta_11 NZ_ABeta_16 1 1.252668e-03 2.880430e-06 ; 0.363304 1.361929e-01 4.569405e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 85 136 N_ABeta_11 O_ABeta_16 1 8.050249e-05 2.094592e-08 ; 0.252667 7.734981e-02 8.899250e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 138 - N_ABeta_11 N_ABeta_17 1 0.000000e+00 9.561220e-07 ; 0.315048 -9.561220e-07 4.440500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 139 N_ABeta_11 CA_ABeta_17 1 2.299259e-03 1.444476e-05 ; 0.429557 9.149671e-02 1.318777e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 140 N_ABeta_11 CB_ABeta_17 1 1.568164e-03 6.873149e-06 ; 0.404539 8.944731e-02 1.245735e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 141 N_ABeta_11 CG_ABeta_17 1 3.344889e-03 2.100934e-05 ; 0.429541 1.331347e-01 4.196937e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 142 N_ABeta_11 CD1_ABeta_17 1 9.420749e-04 1.590162e-06 ; 0.345058 1.395306e-01 5.013730e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 143 N_ABeta_11 CD2_ABeta_17 1 9.420749e-04 1.590162e-06 ; 0.345058 1.395306e-01 5.013730e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 144 - N_ABeta_11 C_ABeta_17 1 0.000000e+00 1.781828e-06 ; 0.331822 -1.781828e-06 1.960250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 145 - N_ABeta_11 O_ABeta_17 1 0.000000e+00 5.188856e-07 ; 0.299403 -5.188856e-07 4.920750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 146 - N_ABeta_11 N_ABeta_18 1 0.000000e+00 1.077821e-06 ; 0.318209 -1.077821e-06 1.240000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 147 N_ABeta_11 CB_ABeta_18 1 2.780821e-03 1.793986e-05 ; 0.431460 1.077623e-01 2.072870e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 149 N_ABeta_11 CG1_ABeta_18 1 8.259059e-04 1.615189e-06 ; 0.353630 1.055790e-01 1.950785e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 150 N_ABeta_11 CG2_ABeta_18 1 8.259059e-04 1.615189e-06 ; 0.353630 1.055790e-01 1.950785e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 151 - N_ABeta_11 C_ABeta_18 1 0.000000e+00 1.778589e-06 ; 0.331772 -1.778589e-06 1.999250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 152 - N_ABeta_11 O_ABeta_18 1 0.000000e+00 5.471476e-07 ; 0.300729 -5.471476e-07 2.866750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 153 - N_ABeta_11 N_ABeta_19 1 0.000000e+00 1.233797e-06 ; 0.321813 -1.233797e-06 2.417500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 154 N_ABeta_11 CD1_ABeta_19 1 5.987185e-04 1.131127e-06 ; 0.351599 7.922711e-02 9.376075e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 158 N_ABeta_11 CD2_ABeta_19 1 5.987185e-04 1.131127e-06 ; 0.351599 7.922711e-02 9.376075e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 159 N_ABeta_11 CE1_ABeta_19 1 6.298700e-04 9.981649e-07 ; 0.341449 9.936640e-02 1.641325e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 160 N_ABeta_11 CE2_ABeta_19 1 6.298700e-04 9.981649e-07 ; 0.341449 9.936640e-02 1.641325e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 161 N_ABeta_11 CZ_ABeta_19 1 6.483396e-04 9.868458e-07 ; 0.339162 1.064868e-01 2.000648e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 162 - N_ABeta_11 N_ABeta_20 1 0.000000e+00 1.020335e-06 ; 0.316759 -1.020335e-06 2.265250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 165 N_ABeta_11 CE1_ABeta_20 1 4.757217e-04 5.591064e-07 ; 0.324856 1.011932e-01 1.726842e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 171 N_ABeta_11 CE2_ABeta_20 1 4.757217e-04 5.591064e-07 ; 0.324856 1.011932e-01 1.726842e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 172 N_ABeta_11 CZ_ABeta_20 1 4.740035e-04 5.115828e-07 ; 0.320275 1.097962e-01 2.193460e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 173 - N_ABeta_11 O_ABeta_20 1 0.000000e+00 4.956181e-07 ; 0.298260 -4.956181e-07 7.677250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 175 N_ABeta_11 CB_ABeta_21 1 4.751399e-04 7.528910e-07 ; 0.341443 7.496369e-02 8.328025e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 178 - N_ABeta_11 C_ABeta_21 1 0.000000e+00 1.850385e-06 ; 0.332868 -1.850385e-06 1.291750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 179 - N_ABeta_11 O_ABeta_21 1 0.000000e+00 6.024489e-07 ; 0.303152 -6.024489e-07 9.960000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 180 - N_ABeta_11 N_ABeta_22 1 0.000000e+00 1.185222e-06 ; 0.320738 -1.185222e-06 4.022500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 181 - N_ABeta_11 CA_ABeta_22 1 0.000000e+00 8.579630e-06 ; 0.378259 -8.579630e-06 3.068500e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 182 - N_ABeta_11 CG_ABeta_22 1 0.000000e+00 3.952823e-06 ; 0.354603 -3.952823e-06 5.193000e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 184 - N_ABeta_11 CD_ABeta_22 1 0.000000e+00 1.659015e-06 ; 0.329853 -1.659015e-06 4.138000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 185 - N_ABeta_11 OE1_ABeta_22 1 0.000000e+00 4.442646e-07 ; 0.295554 -4.442646e-07 2.776500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 85 186 - N_ABeta_11 OE2_ABeta_22 1 0.000000e+00 4.442646e-07 ; 0.295554 -4.442646e-07 2.776500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 85 187 - N_ABeta_11 O_ABeta_22 1 0.000000e+00 7.020030e-07 ; 0.307040 -7.020030e-07 1.485000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 189 - N_ABeta_11 N_ABeta_23 1 0.000000e+00 1.205493e-06 ; 0.321191 -1.205493e-06 3.252500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 190 - N_ABeta_11 C_ABeta_23 1 0.000000e+00 2.366268e-06 ; 0.339760 -2.366268e-06 5.600000e-07 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 196 - N_ABeta_11 O_ABeta_23 1 0.000000e+00 6.215359e-07 ; 0.303941 -6.215359e-07 6.915000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 197 - N_ABeta_11 N_ABeta_24 1 0.000000e+00 1.315888e-06 ; 0.323545 -1.315888e-06 1.022500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 198 N_ABeta_11 CB_ABeta_24 1 1.364973e-03 5.601038e-06 ; 0.400120 8.316102e-02 1.045975e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 200 N_ABeta_11 CG1_ABeta_24 1 6.426341e-04 1.150925e-06 ; 0.348482 8.970580e-02 1.254720e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 201 N_ABeta_11 CG2_ABeta_24 1 6.426341e-04 1.150925e-06 ; 0.348482 8.970580e-02 1.254720e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 202 N_ABeta_11 CA_ABeta_25 1 1.056407e-03 2.514092e-06 ; 0.365391 1.109739e-01 2.266475e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 206 - N_ABeta_11 N_ABeta_26 1 0.000000e+00 1.122076e-06 ; 0.319278 -1.122076e-06 7.797500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 209 - N_ABeta_11 C_ABeta_26 1 0.000000e+00 1.895284e-06 ; 0.333534 -1.895284e-06 9.830000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 213 - N_ABeta_11 O_ABeta_26 1 0.000000e+00 5.260459e-07 ; 0.299745 -5.260459e-07 4.291250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 214 - N_ABeta_11 N_ABeta_27 1 0.000000e+00 1.324934e-06 ; 0.323730 -1.324934e-06 9.300000e-07 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 215 N_ABeta_11 CB_ABeta_27 1 8.277505e-04 2.330887e-06 ; 0.375783 7.348820e-02 7.993300e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 217 - N_ABeta_11 N_ABeta_28 1 0.000000e+00 9.363957e-07 ; 0.314501 -9.363957e-07 5.460500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 223 N_ABeta_11 CA_ABeta_28 1 1.960267e-03 1.279059e-05 ; 0.432277 7.510690e-02 8.361250e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 224 N_ABeta_11 CB_ABeta_28 1 8.829406e-04 2.708203e-06 ; 0.381175 7.196508e-02 7.661875e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 225 N_ABeta_11 CD_ABeta_28 1 8.389493e-04 2.399663e-06 ; 0.376764 7.332653e-02 7.957450e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 227 N_ABeta_11 CE_ABeta_28 1 1.331764e-03 4.885264e-06 ; 0.392714 9.076245e-02 1.292128e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 228 N_ABeta_11 NZ_ABeta_28 1 1.056092e-03 3.432927e-06 ; 0.384882 8.122293e-02 9.911050e-04 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 85 229 N_ABeta_11 CA_ABeta_29 1 7.704757e-04 1.467900e-06 ; 0.352092 1.011024e-01 1.722487e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 233 - N_ABeta_11 N_ABeta_30 1 0.000000e+00 8.823252e-07 ; 0.312946 -8.823252e-07 9.624500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 236 N_ABeta_11 CA_ABeta_30 1 1.423432e-03 6.419500e-06 ; 0.406469 7.890643e-02 9.292850e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 237 N_ABeta_11 CB_ABeta_30 1 7.684499e-04 1.614177e-06 ; 0.357868 9.145763e-02 1.317345e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 238 N_ABeta_11 O_ABeta_30 1 1.173411e-04 4.049783e-08 ; 0.264848 8.499793e-02 1.100782e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 85 240 - N_ABeta_11 N_ABeta_31 1 0.000000e+00 9.275503e-07 ; 0.314252 -9.275503e-07 5.991000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 241 N_ABeta_11 CA_ABeta_31 1 3.769529e-03 2.617586e-05 ; 0.436786 1.357105e-01 4.508522e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 242 N_ABeta_11 CB_ABeta_31 1 3.219077e-03 1.792525e-05 ; 0.421007 1.445232e-01 5.760287e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 243 N_ABeta_11 CG1_ABeta_31 1 1.398284e-03 3.353496e-06 ; 0.365862 1.457581e-01 5.961500e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 244 N_ABeta_11 CG2_ABeta_31 1 8.796444e-04 1.589004e-06 ; 0.348982 1.217389e-01 3.057265e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 245 N_ABeta_11 CD_ABeta_31 1 1.174481e-03 2.385812e-06 ; 0.355876 1.445426e-01 5.763390e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 246 - N_ABeta_11 N_ABeta_32 1 0.000000e+00 9.358990e-07 ; 0.314487 -9.358990e-07 5.489000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 249 N_ABeta_11 CA_ABeta_32 1 2.200233e-03 1.557334e-05 ; 0.438180 7.771333e-02 8.989650e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 250 N_ABeta_11 CB_ABeta_32 1 2.655282e-03 1.492866e-05 ; 0.421682 1.180702e-01 2.760805e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 251 N_ABeta_11 CG1_ABeta_32 1 1.395018e-03 4.281216e-06 ; 0.381210 1.136404e-01 2.440885e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 252 @@ -21766,22 +21566,15 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- N_ABeta_11 CB_ABeta_39 1 3.385594e-03 1.802523e-05 ; 0.417870 1.589750e-01 8.608835e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 294 N_ABeta_11 CG1_ABeta_39 1 1.132697e-03 1.998052e-06 ; 0.347602 1.605316e-01 8.989562e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 295 N_ABeta_11 CG2_ABeta_39 1 1.132697e-03 1.998052e-06 ; 0.347602 1.605316e-01 8.989562e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 296 - N_ABeta_11 N_ABeta_40 1 0.000000e+00 9.258106e-07 ; 0.314203 -9.258106e-07 6.101250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 299 N_ABeta_11 CA_ABeta_40 1 2.329511e-03 1.468624e-05 ; 0.429808 9.237589e-02 1.351410e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 300 N_ABeta_11 CB_ABeta_40 1 2.106524e-03 9.408454e-06 ; 0.405812 1.179111e-01 2.748617e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 301 N_ABeta_11 CG1_ABeta_40 1 6.962462e-04 1.178226e-06 ; 0.345205 1.028578e-01 1.808637e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 302 N_ABeta_11 CG2_ABeta_40 1 6.962462e-04 1.178226e-06 ; 0.345205 1.028578e-01 1.808637e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 303 - N_ABeta_11 N_ABeta_41 1 0.000000e+00 9.131450e-07 ; 0.313842 -9.131450e-07 6.967500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 306 N_ABeta_11 CB_ABeta_41 1 2.018029e-03 1.268587e-05 ; 0.429601 8.025550e-02 9.648025e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 85 308 N_ABeta_11 CG1_ABeta_41 1 9.608481e-04 2.826288e-06 ; 0.378524 8.166447e-02 1.003347e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 85 309 N_ABeta_11 CG2_ABeta_41 1 6.398276e-04 1.243060e-06 ; 0.353241 8.233298e-02 1.022170e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 310 N_ABeta_11 CD_ABeta_41 1 7.273879e-04 1.283235e-06 ; 0.347608 1.030780e-01 1.819747e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 311 - N_ABeta_11 C_ABeta_41 1 0.000000e+00 1.544973e-06 ; 0.327901 -1.544973e-06 8.281250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 312 - N_ABeta_11 N_ABeta_42 1 0.000000e+00 9.094652e-07 ; 0.313737 -9.094652e-07 7.241500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 85 314 N_ABeta_11 CB_ABeta_42 1 6.391220e-04 1.196924e-06 ; 0.351086 8.531802e-02 1.110622e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 85 316 - N_ABeta_11 C_ABeta_42 1 0.000000e+00 1.594049e-06 ; 0.328757 -1.594049e-06 6.143750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 85 317 - N_ABeta_11 O1_ABeta_42 1 0.000000e+00 4.297195e-07 ; 0.294735 -4.297195e-07 3.914500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 85 318 - N_ABeta_11 O2_ABeta_42 1 0.000000e+00 4.297195e-07 ; 0.294735 -4.297195e-07 3.914500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 85 319 CA_ABeta_11 OE1_ABeta_11 1 0.000000e+00 2.244068e-06 ; 0.338262 -2.244068e-06 9.916064e-01 9.812244e-01 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 86 90 CA_ABeta_11 OE2_ABeta_11 1 0.000000e+00 2.244068e-06 ; 0.338262 -2.244068e-06 9.916064e-01 9.812244e-01 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 86 91 CA_ABeta_11 CB_ABeta_12 1 0.000000e+00 6.857146e-05 ; 0.449792 -6.857146e-05 1.000000e+00 9.999892e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 86 96 @@ -21857,19 +21650,7 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CA_ABeta_11 CZ_ABeta_20 1 1.729978e-03 5.009542e-06 ; 0.377537 1.493562e-01 6.588712e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 86 173 CA_ABeta_11 CA_ABeta_21 1 3.104304e-03 2.845787e-05 ; 0.457481 8.465766e-02 1.090417e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 86 177 CA_ABeta_11 CB_ABeta_21 1 1.109731e-03 3.317963e-06 ; 0.379556 9.279055e-02 1.367080e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 86 178 - CA_ABeta_11 C_ABeta_21 1 0.000000e+00 1.355337e-05 ; 0.392950 -1.355337e-05 7.282500e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 86 179 - CA_ABeta_11 O_ABeta_21 1 0.000000e+00 4.514426e-06 ; 0.358550 -4.514426e-06 4.668000e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 86 180 - CA_ABeta_11 N_ABeta_22 1 0.000000e+00 8.212421e-06 ; 0.376882 -8.212421e-06 4.787250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 86 181 - CA_ABeta_11 CD_ABeta_22 1 0.000000e+00 1.334552e-05 ; 0.392444 -1.334552e-05 8.428250e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 86 185 - CA_ABeta_11 OE1_ABeta_22 1 0.000000e+00 3.463924e-06 ; 0.350723 -3.463924e-06 7.849500e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 86 186 - CA_ABeta_11 OE2_ABeta_22 1 0.000000e+00 3.463924e-06 ; 0.350723 -3.463924e-06 7.849500e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 86 187 - CA_ABeta_11 C_ABeta_22 1 0.000000e+00 1.504507e-05 ; 0.396384 -1.504507e-05 2.552000e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 86 188 - CA_ABeta_11 O_ABeta_22 1 0.000000e+00 4.968450e-06 ; 0.361425 -4.968450e-06 1.712250e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 86 189 - CA_ABeta_11 N_ABeta_23 1 0.000000e+00 7.962039e-06 ; 0.375911 -7.962039e-06 6.483250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 86 190 CA_ABeta_11 CB_ABeta_23 1 1.611228e-03 8.713194e-06 ; 0.418958 7.448633e-02 8.218225e-04 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 86 192 - CA_ABeta_11 C_ABeta_23 1 0.000000e+00 1.324438e-05 ; 0.392196 -1.324438e-05 9.049250e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 86 196 - CA_ABeta_11 O_ABeta_23 1 0.000000e+00 4.186319e-06 ; 0.356303 -4.186319e-06 9.636000e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 86 197 - CA_ABeta_11 N_ABeta_24 1 0.000000e+00 7.687321e-06 ; 0.374813 -7.687321e-06 9.042750e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 86 198 CA_ABeta_11 CA_ABeta_24 1 3.641658e-03 3.120839e-05 ; 0.452372 1.062348e-01 1.986680e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 86 199 CA_ABeta_11 CB_ABeta_24 1 3.246215e-03 2.078319e-05 ; 0.430913 1.267600e-01 3.515292e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 86 200 CA_ABeta_11 CG1_ABeta_24 1 1.577946e-03 4.968138e-06 ; 0.382840 1.252940e-01 3.374895e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 86 201 @@ -22049,19 +21830,9 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CB_ABeta_11 CE1_ABeta_20 1 1.181082e-03 2.643944e-06 ; 0.361683 1.319009e-01 4.055418e-03 2.443500e-05 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 171 CB_ABeta_11 CE2_ABeta_20 1 1.181082e-03 2.643944e-06 ; 0.361683 1.319009e-01 4.055418e-03 2.443500e-05 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 172 CB_ABeta_11 CZ_ABeta_20 1 1.073673e-03 2.064690e-06 ; 0.352639 1.395820e-01 5.020897e-03 9.997000e-05 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 173 - CB_ABeta_11 N_ABeta_21 1 0.000000e+00 3.992235e-06 ; 0.354896 -3.992235e-06 4.706500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 87 176 CB_ABeta_11 CB_ABeta_21 1 5.801928e-04 1.108719e-06 ; 0.352269 7.590372e-02 8.548550e-04 0.000000e+00 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 87 178 - CB_ABeta_11 C_ABeta_21 1 0.000000e+00 6.633708e-06 ; 0.370237 -6.633708e-06 6.711500e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 179 - CB_ABeta_11 O_ABeta_21 1 0.000000e+00 2.115308e-06 ; 0.336600 -2.115308e-06 6.582500e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 87 180 - CB_ABeta_11 N_ABeta_22 1 0.000000e+00 4.063765e-06 ; 0.355422 -4.063765e-06 3.937000e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 87 181 - CB_ABeta_11 CB_ABeta_22 1 0.000000e+00 1.573276e-05 ; 0.397863 -1.573276e-05 8.700500e-05 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 87 183 - CB_ABeta_11 CG_ABeta_22 1 0.000000e+00 1.562367e-05 ; 0.397633 -1.562367e-05 9.283250e-05 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 87 184 - CB_ABeta_11 C_ABeta_22 1 0.000000e+00 7.213649e-06 ; 0.372832 -7.213649e-06 2.897250e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 188 - CB_ABeta_11 O_ABeta_22 1 0.000000e+00 2.353254e-06 ; 0.339604 -2.353254e-06 2.228500e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 87 189 - CB_ABeta_11 N_ABeta_23 1 0.000000e+00 3.943105e-06 ; 0.354530 -3.943105e-06 5.320500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 87 190 CB_ABeta_11 CB_ABeta_23 1 8.392030e-04 2.249543e-06 ; 0.372710 7.826719e-02 9.129150e-04 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 87 192 CB_ABeta_11 CG_ABeta_23 1 6.792636e-04 1.486810e-06 ; 0.360332 7.758206e-02 8.956900e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 87 193 - CB_ABeta_11 O_ABeta_23 1 0.000000e+00 2.049690e-06 ; 0.335718 -2.049690e-06 8.873750e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 87 197 CB_ABeta_11 CA_ABeta_24 1 2.838154e-03 1.893127e-05 ; 0.433868 1.063732e-01 1.994337e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 87 199 CB_ABeta_11 CB_ABeta_24 1 2.020873e-03 8.834891e-06 ; 0.404368 1.155625e-01 2.574870e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 87 200 CB_ABeta_11 CG1_ABeta_24 1 1.022384e-03 2.314342e-06 ; 0.362356 1.129120e-01 2.391952e-03 0.000000e+00 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 87 201 @@ -22236,24 +22007,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CG_ABeta_11 CE1_ABeta_20 1 1.077026e-03 2.241759e-06 ; 0.357323 1.293611e-01 3.778927e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 171 CG_ABeta_11 CE2_ABeta_20 1 1.077026e-03 2.241759e-06 ; 0.357323 1.293611e-01 3.778927e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 172 CG_ABeta_11 CZ_ABeta_20 1 1.095087e-03 2.159222e-06 ; 0.354113 1.388481e-01 4.919492e-03 1.000675e-04 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 173 - CG_ABeta_11 C_ABeta_20 1 0.000000e+00 6.362626e-06 ; 0.368952 -6.362626e-06 9.939250e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 174 - CG_ABeta_11 O_ABeta_20 1 0.000000e+00 2.020900e-06 ; 0.335322 -2.020900e-06 1.011625e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 88 175 - CG_ABeta_11 N_ABeta_21 1 0.000000e+00 3.740041e-06 ; 0.352972 -3.740041e-06 8.832000e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 88 176 - CG_ABeta_11 C_ABeta_21 1 0.000000e+00 6.614511e-06 ; 0.370147 -6.614511e-06 6.900750e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 179 - CG_ABeta_11 O_ABeta_21 1 0.000000e+00 2.188275e-06 ; 0.337553 -2.188275e-06 4.722250e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 88 180 - CG_ABeta_11 N_ABeta_22 1 0.000000e+00 4.049764e-06 ; 0.355320 -4.049764e-06 4.077000e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 88 181 - CG_ABeta_11 CA_ABeta_22 1 0.000000e+00 3.229068e-05 ; 0.422432 -3.229068e-05 9.029000e-05 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 88 182 - CG_ABeta_11 CB_ABeta_22 1 0.000000e+00 1.585227e-05 ; 0.398114 -1.585227e-05 8.104000e-05 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 88 183 - CG_ABeta_11 CG_ABeta_22 1 0.000000e+00 1.574027e-05 ; 0.397879 -1.574027e-05 8.661750e-05 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 88 184 - CG_ABeta_11 CD_ABeta_22 1 0.000000e+00 6.489470e-06 ; 0.369559 -6.489470e-06 8.271000e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 185 - CG_ABeta_11 OE1_ABeta_22 1 0.000000e+00 1.653862e-06 ; 0.329768 -1.653862e-06 9.144250e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 88 186 - CG_ABeta_11 OE2_ABeta_22 1 0.000000e+00 1.653862e-06 ; 0.329768 -1.653862e-06 9.144250e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 88 187 - CG_ABeta_11 C_ABeta_22 1 0.000000e+00 7.481606e-06 ; 0.373967 -7.481606e-06 1.965250e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 188 - CG_ABeta_11 O_ABeta_22 1 0.000000e+00 2.205494e-06 ; 0.337773 -2.205494e-06 4.366250e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 88 189 - CG_ABeta_11 N_ABeta_23 1 0.000000e+00 4.411777e-06 ; 0.357864 -4.411777e-06 1.651750e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 88 190 - CG_ABeta_11 C_ABeta_23 1 0.000000e+00 6.546994e-06 ; 0.369831 -6.546994e-06 7.609750e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 88 196 - CG_ABeta_11 O_ABeta_23 1 0.000000e+00 2.029730e-06 ; 0.335444 -2.029730e-06 9.717750e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 88 197 - CG_ABeta_11 N_ABeta_24 1 0.000000e+00 3.753864e-06 ; 0.353080 -3.753864e-06 8.532500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 88 198 CG_ABeta_11 CA_ABeta_24 1 2.421030e-03 1.389936e-05 ; 0.423155 1.054255e-01 1.942477e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 88 199 CG_ABeta_11 CB_ABeta_24 1 1.868372e-03 7.649903e-06 ; 0.399974 1.140803e-01 2.470920e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 88 200 CG_ABeta_11 CG1_ABeta_24 1 9.950569e-04 2.238200e-06 ; 0.361972 1.105954e-01 2.242745e-03 5.825000e-07 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 88 201 @@ -22422,21 +22175,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CD_ABeta_11 CE1_ABeta_20 1 7.891961e-04 1.598464e-06 ; 0.355702 9.741080e-02 1.554467e-03 9.532500e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 171 CD_ABeta_11 CE2_ABeta_20 1 7.891961e-04 1.598464e-06 ; 0.355702 9.741080e-02 1.554467e-03 9.532500e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 172 CD_ABeta_11 CZ_ABeta_20 1 8.431009e-04 1.612200e-06 ; 0.352309 1.102251e-01 2.219772e-03 9.998000e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 173 - CD_ABeta_11 C_ABeta_20 1 0.000000e+00 2.635152e-06 ; 0.342821 -2.635152e-06 9.105250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 174 - CD_ABeta_11 O_ABeta_20 1 0.000000e+00 8.423854e-07 ; 0.311740 -8.423854e-07 8.729250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 89 175 - CD_ABeta_11 N_ABeta_21 1 0.000000e+00 1.570600e-06 ; 0.328351 -1.570600e-06 7.085750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 176 - CD_ABeta_11 C_ABeta_21 1 0.000000e+00 2.807911e-06 ; 0.344640 -2.807911e-06 4.947500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 179 - CD_ABeta_11 O_ABeta_21 1 0.000000e+00 9.379479e-07 ; 0.314544 -9.379479e-07 3.023500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 89 180 - CD_ABeta_11 N_ABeta_22 1 0.000000e+00 1.677783e-06 ; 0.330163 -1.677783e-06 3.691500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 181 - CD_ABeta_11 CA_ABeta_22 1 0.000000e+00 1.366013e-05 ; 0.393207 -1.366013e-05 6.756000e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 182 - CD_ABeta_11 CB_ABeta_22 1 0.000000e+00 6.507802e-06 ; 0.369646 -6.507802e-06 8.054250e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 89 183 - CD_ABeta_11 CG_ABeta_22 1 0.000000e+00 6.813656e-06 ; 0.371064 -6.813656e-06 5.171500e-05 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 89 184 - CD_ABeta_11 CD_ABeta_22 1 0.000000e+00 2.619187e-06 ; 0.342647 -2.619187e-06 9.633250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 185 - CD_ABeta_11 C_ABeta_22 1 0.000000e+00 3.538174e-06 ; 0.351343 -3.538174e-06 3.755000e-06 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 188 - CD_ABeta_11 O_ABeta_22 1 0.000000e+00 9.157700e-07 ; 0.313918 -9.157700e-07 3.867000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 89 189 - CD_ABeta_11 N_ABeta_23 1 0.000000e+00 2.007558e-06 ; 0.335137 -2.007558e-06 4.965000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 190 - CD_ABeta_11 C_ABeta_23 1 0.000000e+00 2.792889e-06 ; 0.344486 -2.792889e-06 5.217000e-05 4.295750e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 89 196 - CD_ABeta_11 N_ABeta_24 1 0.000000e+00 1.650311e-06 ; 0.329709 -1.650311e-06 4.363000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 198 CD_ABeta_11 CA_ABeta_24 1 9.921153e-04 3.079523e-06 ; 0.381933 7.990627e-02 9.554800e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 199 CD_ABeta_11 CB_ABeta_24 1 1.102898e-03 3.250814e-06 ; 0.378654 9.354452e-02 1.396040e-03 1.958500e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 200 CD_ABeta_11 CG1_ABeta_24 1 8.699814e-04 2.038887e-06 ; 0.364458 9.280402e-02 1.367592e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 201 @@ -22468,7 +22206,6 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CD_ABeta_11 O_ABeta_29 1 7.959228e-04 1.834891e-06 ; 0.363460 8.631208e-02 1.141745e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 89 235 CD_ABeta_11 CA_ABeta_30 1 2.044278e-03 1.036293e-05 ; 0.414467 1.008178e-01 1.708912e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 237 CD_ABeta_11 CB_ABeta_30 1 1.296132e-03 3.274587e-06 ; 0.369049 1.282572e-01 3.664707e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 238 - CD_ABeta_11 O_ABeta_30 1 0.000000e+00 8.766441e-07 ; 0.312777 -8.766441e-07 5.969000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 89 240 CD_ABeta_11 CB_ABeta_31 1 1.302184e-03 4.432021e-06 ; 0.387842 9.564954e-02 1.480182e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 243 CD_ABeta_11 CG1_ABeta_31 1 2.030308e-03 7.420684e-06 ; 0.392477 1.388736e-01 4.922980e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 89 244 CD_ABeta_11 CG2_ABeta_31 1 8.227442e-04 1.657668e-06 ; 0.355390 1.020874e-01 1.770312e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 245 @@ -22516,12 +22253,10 @@ CE2_ABeta_10 O2_ABeta_42 1 2.123950e-04 1.298687e-07 ; 0.291335 8.684088e- CD_ABeta_11 CB_ABeta_40 1 2.061944e-03 9.700278e-06 ; 0.409340 1.095745e-01 2.179985e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 301 CD_ABeta_11 CG1_ABeta_40 1 9.735241e-04 2.189184e-06 ; 0.361956 1.082309e-01 2.100050e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 302 CD_ABeta_11 CG2_ABeta_40 1 9.735241e-04 2.189184e-06 ; 0.361956 1.082309e-01 2.100050e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 303 - CD_ABeta_11 N_ABeta_41 1 0.000000e+00 1.534351e-06 ; 0.327713 -1.534351e-06 8.834000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 306 CD_ABeta_11 CB_ABeta_41 1 1.824321e-03 8.672558e-06 ; 0.410054 9.593900e-02 1.492142e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 308 CD_ABeta_11 CG1_ABeta_41 1 9.885615e-04 2.745139e-06 ; 0.374910 8.899858e-02 1.230290e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 89 309 CD_ABeta_11 CG2_ABeta_41 1 7.535728e-04 1.511053e-06 ; 0.355107 9.395300e-02 1.411985e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 310 CD_ABeta_11 CD_ABeta_41 1 1.008364e-03 2.315055e-06 ; 0.363210 1.098028e-01 2.193865e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 311 - CD_ABeta_11 N_ABeta_42 1 0.000000e+00 1.519123e-06 ; 0.327441 -1.519123e-06 9.691500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 89 314 CD_ABeta_11 CA_ABeta_42 1 1.610633e-03 8.858487e-06 ; 0.420140 7.321051e-02 7.931825e-04 1.000650e-04 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 89 315 CD_ABeta_11 CB_ABeta_42 1 7.566800e-04 1.615002e-06 ; 0.358820 8.863216e-02 1.217820e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 89 316 OE1_ABeta_11 OE1_ABeta_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 90 90 @@ -22586,25 +22321,14 @@ OE1_ABeta_11 CG2_ABeta_18 1 3.592651e-04 3.720478e-07 ; 0.318076 8.673042e- OE1_ABeta_11 O_ABeta_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 153 OE1_ABeta_11 O_ABeta_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 164 OE1_ABeta_11 CZ_ABeta_20 1 3.227169e-04 3.411728e-07 ; 0.319172 7.631485e-02 8.646825e-04 9.916250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 173 -OE1_ABeta_11 C_ABeta_20 1 0.000000e+00 6.911265e-07 ; 0.306641 -6.911265e-07 7.692500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 174 OE1_ABeta_11 O_ABeta_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 175 -OE1_ABeta_11 N_ABeta_21 1 0.000000e+00 4.141281e-07 ; 0.293829 -4.141281e-07 5.657000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 176 -OE1_ABeta_11 C_ABeta_21 1 0.000000e+00 7.481966e-07 ; 0.308675 -7.481966e-07 3.518500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 179 OE1_ABeta_11 O_ABeta_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 180 -OE1_ABeta_11 N_ABeta_22 1 0.000000e+00 4.312982e-07 ; 0.294825 -4.312982e-07 3.771250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 181 -OE1_ABeta_11 CA_ABeta_22 1 0.000000e+00 3.542030e-06 ; 0.351375 -3.542030e-06 6.342750e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 90 182 -OE1_ABeta_11 CB_ABeta_22 1 0.000000e+00 1.713927e-06 ; 0.330750 -1.713927e-06 6.523250e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 90 183 -OE1_ABeta_11 CG_ABeta_22 1 0.000000e+00 1.773707e-06 ; 0.331696 -1.773707e-06 4.661000e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 90 184 OE1_ABeta_11 OE1_ABeta_22 1 3.768285e-04 4.440830e-07 ; 0.325003 7.993985e-02 9.563725e-04 2.609000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 186 OE1_ABeta_11 OE2_ABeta_22 1 3.768285e-04 4.440830e-07 ; 0.325003 7.993985e-02 9.563725e-04 2.609000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 187 -OE1_ABeta_11 C_ABeta_22 1 0.000000e+00 8.408082e-07 ; 0.311691 -8.408082e-07 9.887500e-06 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 188 OE1_ABeta_11 O_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 189 -OE1_ABeta_11 N_ABeta_23 1 0.000000e+00 5.170480e-07 ; 0.299314 -5.170480e-07 4.977500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 190 OE1_ABeta_11 OD1_ABeta_23 1 4.453523e-04 5.642384e-07 ; 0.328947 8.787894e-02 1.192582e-03 2.499250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 194 OE1_ABeta_11 OD2_ABeta_23 1 4.453523e-04 5.642384e-07 ; 0.328947 8.787894e-02 1.192582e-03 2.499250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 195 -OE1_ABeta_11 C_ABeta_23 1 0.000000e+00 7.178575e-07 ; 0.307612 -7.178575e-07 5.332750e-05 2.011000e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 196 OE1_ABeta_11 O_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 197 -OE1_ABeta_11 N_ABeta_24 1 0.000000e+00 4.319545e-07 ; 0.294863 -4.319545e-07 3.713250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 198 OE1_ABeta_11 CB_ABeta_24 1 4.619701e-04 7.499778e-07 ; 0.342825 7.114089e-02 7.488300e-04 4.309250e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 90 200 OE1_ABeta_11 O_ABeta_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 204 OE1_ABeta_11 CA_ABeta_25 1 3.393123e-04 2.806387e-07 ; 0.306378 1.025632e-01 1.793887e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 90 206 @@ -22679,13 +22403,9 @@ OE1_ABeta_11 O_ABeta_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- OE1_ABeta_11 CB_ABeta_40 1 5.143882e-04 8.610297e-07 ; 0.344578 7.682524e-02 8.770400e-04 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 90 301 OE1_ABeta_11 CG1_ABeta_40 1 3.743079e-04 4.541926e-07 ; 0.326589 7.711839e-02 8.842175e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 90 302 OE1_ABeta_11 CG2_ABeta_40 1 3.743079e-04 4.541926e-07 ; 0.326589 7.711839e-02 8.842175e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 90 303 -OE1_ABeta_11 C_ABeta_40 1 0.000000e+00 6.905973e-07 ; 0.306621 -6.905973e-07 7.748500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 304 OE1_ABeta_11 O_ABeta_40 1 3.461683e-04 3.838991e-07 ; 0.321728 7.803646e-02 9.070775e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 90 305 -OE1_ABeta_11 N_ABeta_41 1 0.000000e+00 4.211903e-07 ; 0.294243 -4.211903e-07 4.788000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 306 OE1_ABeta_11 CD_ABeta_41 1 3.176017e-04 3.370830e-07 ; 0.319381 7.481156e-02 8.292875e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 90 311 -OE1_ABeta_11 C_ABeta_41 1 0.000000e+00 6.925125e-07 ; 0.306692 -6.925125e-07 7.547750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 90 312 OE1_ABeta_11 O_ABeta_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 90 313 -OE1_ABeta_11 N_ABeta_42 1 0.000000e+00 3.934231e-07 ; 0.292576 -3.934231e-07 9.224500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 90 314 OE1_ABeta_11 O1_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e-02 1.094825e-03 1.494625e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 318 OE1_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e-02 1.094825e-03 1.494625e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 90 319 OE2_ABeta_11 OE2_ABeta_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 91 91 @@ -22749,25 +22469,14 @@ OE2_ABeta_11 CG2_ABeta_18 1 3.592651e-04 3.720478e-07 ; 0.318076 8.673042e- OE2_ABeta_11 O_ABeta_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 153 OE2_ABeta_11 O_ABeta_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 164 OE2_ABeta_11 CZ_ABeta_20 1 3.227169e-04 3.411728e-07 ; 0.319172 7.631485e-02 8.646825e-04 9.916250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 173 -OE2_ABeta_11 C_ABeta_20 1 0.000000e+00 6.911265e-07 ; 0.306641 -6.911265e-07 7.692500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 174 OE2_ABeta_11 O_ABeta_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 175 -OE2_ABeta_11 N_ABeta_21 1 0.000000e+00 4.141281e-07 ; 0.293829 -4.141281e-07 5.657000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 176 -OE2_ABeta_11 C_ABeta_21 1 0.000000e+00 7.481966e-07 ; 0.308675 -7.481966e-07 3.518500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 179 OE2_ABeta_11 O_ABeta_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 180 -OE2_ABeta_11 N_ABeta_22 1 0.000000e+00 4.312982e-07 ; 0.294825 -4.312982e-07 3.771250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 181 -OE2_ABeta_11 CA_ABeta_22 1 0.000000e+00 3.542030e-06 ; 0.351375 -3.542030e-06 6.342750e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 91 182 -OE2_ABeta_11 CB_ABeta_22 1 0.000000e+00 1.713927e-06 ; 0.330750 -1.713927e-06 6.523250e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 91 183 -OE2_ABeta_11 CG_ABeta_22 1 0.000000e+00 1.773707e-06 ; 0.331696 -1.773707e-06 4.661000e-05 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 91 184 -OE2_ABeta_11 OE1_ABeta_22 1 3.866065e-04 4.597733e-07 ; 0.325496 8.127080e-02 9.924250e-04 2.609000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 186 +OE2_ABeta_11 OE1_ABeta_22 1 3.768285e-04 4.440830e-07 ; 0.325003 7.993985e-02 9.563725e-04 2.609000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 186 OE2_ABeta_11 OE2_ABeta_22 1 3.768285e-04 4.440830e-07 ; 0.325003 7.993985e-02 9.563725e-04 2.609000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 187 -OE2_ABeta_11 C_ABeta_22 1 0.000000e+00 8.408082e-07 ; 0.311691 -8.408082e-07 9.887500e-06 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 188 OE2_ABeta_11 O_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 189 -OE2_ABeta_11 N_ABeta_23 1 0.000000e+00 5.170480e-07 ; 0.299314 -5.170480e-07 4.977500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 190 OE2_ABeta_11 OD1_ABeta_23 1 4.453523e-04 5.642384e-07 ; 0.328947 8.787894e-02 1.192582e-03 2.499250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 194 OE2_ABeta_11 OD2_ABeta_23 1 4.453523e-04 5.642384e-07 ; 0.328947 8.787894e-02 1.192582e-03 2.499250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 195 -OE2_ABeta_11 C_ABeta_23 1 0.000000e+00 7.178575e-07 ; 0.307612 -7.178575e-07 5.332750e-05 2.011000e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 196 OE2_ABeta_11 O_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 197 -OE2_ABeta_11 N_ABeta_24 1 0.000000e+00 4.319545e-07 ; 0.294863 -4.319545e-07 3.713250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 198 OE2_ABeta_11 CB_ABeta_24 1 4.619701e-04 7.499778e-07 ; 0.342825 7.114089e-02 7.488300e-04 4.309250e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 91 200 OE2_ABeta_11 O_ABeta_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 204 OE2_ABeta_11 CA_ABeta_25 1 3.393123e-04 2.806387e-07 ; 0.306378 1.025632e-01 1.793887e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 91 206 @@ -22842,13 +22551,9 @@ OE2_ABeta_11 O_ABeta_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- OE2_ABeta_11 CB_ABeta_40 1 5.143882e-04 8.610297e-07 ; 0.344578 7.682524e-02 8.770400e-04 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 91 301 OE2_ABeta_11 CG1_ABeta_40 1 3.743079e-04 4.541926e-07 ; 0.326589 7.711839e-02 8.842175e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 91 302 OE2_ABeta_11 CG2_ABeta_40 1 3.743079e-04 4.541926e-07 ; 0.326589 7.711839e-02 8.842175e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 91 303 -OE2_ABeta_11 C_ABeta_40 1 0.000000e+00 6.905973e-07 ; 0.306621 -6.905973e-07 7.748500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 304 OE2_ABeta_11 O_ABeta_40 1 3.461683e-04 3.838991e-07 ; 0.321728 7.803646e-02 9.070775e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 91 305 -OE2_ABeta_11 N_ABeta_41 1 0.000000e+00 4.211903e-07 ; 0.294243 -4.211903e-07 4.788000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 306 OE2_ABeta_11 CD_ABeta_41 1 3.176017e-04 3.370830e-07 ; 0.319381 7.481156e-02 8.292875e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 91 311 -OE2_ABeta_11 C_ABeta_41 1 0.000000e+00 6.925125e-07 ; 0.306692 -6.925125e-07 7.547750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 91 312 OE2_ABeta_11 O_ABeta_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 91 313 -OE2_ABeta_11 N_ABeta_42 1 0.000000e+00 3.934231e-07 ; 0.292576 -3.934231e-07 9.224500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 91 314 OE2_ABeta_11 O1_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e-02 1.094825e-03 1.494625e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 318 OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e-02 1.094825e-03 1.494625e-04 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 91 319 C_ABeta_11 CG1_ABeta_12 1 0.000000e+00 5.139422e-06 ; 0.362446 -5.139422e-06 9.976609e-01 9.850363e-01 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 97 @@ -22901,9 +22606,6 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- C_ABeta_11 CB_ABeta_18 1 3.561620e-03 2.127297e-05 ; 0.425955 1.490758e-01 6.537542e-03 1.695000e-06 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 92 149 C_ABeta_11 CG1_ABeta_18 1 1.294345e-03 2.776454e-06 ; 0.359120 1.508516e-01 6.868415e-03 1.000450e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 150 C_ABeta_11 CG2_ABeta_18 1 1.294345e-03 2.776454e-06 ; 0.359120 1.508516e-01 6.868415e-03 1.000450e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 151 - C_ABeta_11 C_ABeta_18 1 0.000000e+00 2.824366e-06 ; 0.344808 -2.824366e-06 4.668250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 152 - C_ABeta_11 O_ABeta_18 1 0.000000e+00 8.898584e-07 ; 0.313168 -8.898584e-07 5.155000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 153 - C_ABeta_11 N_ABeta_19 1 0.000000e+00 1.560539e-06 ; 0.328176 -1.560539e-06 7.533000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 154 C_ABeta_11 CB_ABeta_19 1 1.314344e-03 4.737130e-06 ; 0.391562 9.116807e-02 1.306782e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 92 156 C_ABeta_11 CG_ABeta_19 1 1.033395e-03 3.252539e-06 ; 0.382818 8.208245e-02 1.015075e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 157 C_ABeta_11 CD1_ABeta_19 1 1.114097e-03 2.969069e-06 ; 0.372348 1.045119e-01 1.893757e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 158 @@ -22911,39 +22613,20 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- C_ABeta_11 CE1_ABeta_19 1 1.030953e-03 2.144192e-06 ; 0.357276 1.239237e-01 3.248732e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 160 C_ABeta_11 CE2_ABeta_19 1 1.030953e-03 2.144192e-06 ; 0.357276 1.239237e-01 3.248732e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 161 C_ABeta_11 CZ_ABeta_19 1 1.091460e-03 2.364452e-06 ; 0.359711 1.259578e-01 3.437757e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 162 - C_ABeta_11 N_ABeta_20 1 0.000000e+00 1.800055e-06 ; 0.332104 -1.800055e-06 1.754500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 165 C_ABeta_11 CD1_ABeta_20 1 9.874183e-04 2.578800e-06 ; 0.371096 9.452020e-02 1.434428e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 169 C_ABeta_11 CD2_ABeta_20 1 9.874183e-04 2.578800e-06 ; 0.371096 9.452020e-02 1.434428e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 170 C_ABeta_11 CE1_ABeta_20 1 9.535646e-04 1.838450e-06 ; 0.352791 1.236484e-01 3.223960e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 171 C_ABeta_11 CE2_ABeta_20 1 9.535646e-04 1.838450e-06 ; 0.352791 1.236484e-01 3.223960e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 172 C_ABeta_11 CZ_ABeta_20 1 1.097974e-03 2.217797e-06 ; 0.355540 1.358946e-01 4.531662e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 173 - C_ABeta_11 O_ABeta_20 1 0.000000e+00 9.662276e-07 ; 0.315324 -9.662276e-07 2.209250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 175 C_ABeta_11 CB_ABeta_21 1 4.233590e-04 5.882576e-07 ; 0.334049 7.617105e-02 8.612325e-04 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 178 - C_ABeta_11 C_ABeta_21 1 0.000000e+00 2.758380e-06 ; 0.344129 -2.758380e-06 5.893000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 179 - C_ABeta_11 O_ABeta_21 1 0.000000e+00 9.313537e-07 ; 0.314359 -9.313537e-07 3.253000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 180 - C_ABeta_11 N_ABeta_22 1 0.000000e+00 1.907562e-06 ; 0.333713 -1.907562e-06 9.122500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 181 - C_ABeta_11 CD_ABeta_22 1 0.000000e+00 3.023993e-06 ; 0.346775 -3.023993e-06 2.307000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 185 - C_ABeta_11 OE1_ABeta_22 1 0.000000e+00 8.286370e-07 ; 0.311313 -8.286370e-07 1.168250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 186 - C_ABeta_11 OE2_ABeta_22 1 0.000000e+00 8.286370e-07 ; 0.311313 -8.286370e-07 1.168250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 187 - C_ABeta_11 C_ABeta_22 1 0.000000e+00 3.104696e-06 ; 0.347537 -3.104696e-06 1.735000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 188 - C_ABeta_11 O_ABeta_22 1 0.000000e+00 1.398517e-06 ; 0.325191 -1.398517e-06 1.825000e-07 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 189 - C_ABeta_11 N_ABeta_23 1 0.000000e+00 1.606473e-06 ; 0.328970 -1.606473e-06 5.696500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 190 - C_ABeta_11 CG_ABeta_23 1 0.000000e+00 2.648373e-06 ; 0.342964 -2.648373e-06 8.690000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 193 - C_ABeta_11 OD1_ABeta_23 1 0.000000e+00 7.091255e-07 ; 0.307298 -7.091255e-07 6.010750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 194 - C_ABeta_11 OD2_ABeta_23 1 0.000000e+00 7.091255e-07 ; 0.307298 -7.091255e-07 6.010750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 195 - C_ABeta_11 C_ABeta_23 1 0.000000e+00 2.815820e-06 ; 0.344720 -2.815820e-06 4.811250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 196 - C_ABeta_11 O_ABeta_23 1 0.000000e+00 9.240712e-07 ; 0.314154 -9.240712e-07 3.526750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 197 - C_ABeta_11 N_ABeta_24 1 0.000000e+00 1.930383e-06 ; 0.334044 -1.930383e-06 7.940000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 198 C_ABeta_11 CB_ABeta_24 1 2.497995e-03 1.559998e-05 ; 0.429130 9.999979e-02 1.670485e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 92 200 C_ABeta_11 CG1_ABeta_24 1 9.338219e-04 2.132615e-06 ; 0.362890 1.022247e-01 1.777080e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 201 C_ABeta_11 CG2_ABeta_24 1 9.338219e-04 2.132615e-06 ; 0.362890 1.022247e-01 1.777080e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 202 C_ABeta_11 CA_ABeta_25 1 1.431762e-03 4.641424e-06 ; 0.384707 1.104156e-01 2.231560e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 92 206 C_ABeta_11 O_ABeta_25 1 5.327207e-04 9.134299e-07 ; 0.345963 7.767190e-02 8.979300e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 92 208 - C_ABeta_11 N_ABeta_26 1 0.000000e+00 1.593969e-06 ; 0.328756 -1.593969e-06 6.146750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 209 C_ABeta_11 CA_ABeta_26 1 1.445700e-03 7.148061e-06 ; 0.412748 7.309845e-02 7.907150e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 92 210 C_ABeta_11 CB_ABeta_26 1 9.333014e-04 2.729057e-06 ; 0.378151 7.979420e-02 9.525075e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 92 211 C_ABeta_11 OG_ABeta_26 1 3.205170e-04 3.548264e-07 ; 0.321633 7.238129e-02 7.751050e-04 0.000000e+00 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 92 212 - C_ABeta_11 N_ABeta_27 1 0.000000e+00 1.528318e-06 ; 0.327605 -1.528318e-06 9.164250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 92 215 C_ABeta_11 CA_ABeta_27 1 1.537710e-03 8.428831e-06 ; 0.419903 7.013288e-02 7.281350e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 92 216 C_ABeta_11 CB_ABeta_27 1 8.553704e-04 2.398710e-06 ; 0.375524 7.625542e-02 8.632550e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 92 217 C_ABeta_11 ND2_ABeta_27 1 4.571056e-04 6.036230e-07 ; 0.331226 8.653809e-02 1.148942e-03 0.000000e+00 0.000725 0.000104 2.597362e-06 0.496492 True native_MD 92 220 @@ -23015,9 +22698,6 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- C_ABeta_11 CD_ABeta_41 1 1.045280e-03 2.139001e-06 ; 0.356311 1.277011e-01 3.608480e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 311 C_ABeta_11 CA_ABeta_42 1 1.301116e-03 5.703676e-06 ; 0.404551 7.420226e-02 8.153575e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 92 315 C_ABeta_11 CB_ABeta_42 1 8.468145e-04 1.917505e-06 ; 0.362375 9.349322e-02 1.394050e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 92 316 - C_ABeta_11 C_ABeta_42 1 0.000000e+00 2.776028e-06 ; 0.344312 -2.776028e-06 5.537000e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 92 317 - C_ABeta_11 O1_ABeta_42 1 0.000000e+00 7.520717e-07 ; 0.308808 -7.520717e-07 3.336500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 318 - C_ABeta_11 O2_ABeta_42 1 0.000000e+00 7.520717e-07 ; 0.308808 -7.520717e-07 3.336500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 92 319 O_ABeta_11 O_ABeta_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 93 93 O_ABeta_11 CB_ABeta_12 1 0.000000e+00 5.073558e-06 ; 0.362056 -5.073558e-06 1.000000e+00 9.999866e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 93 96 O_ABeta_11 CG1_ABeta_12 1 0.000000e+00 3.019554e-06 ; 0.346733 -3.019554e-06 3.463904e-01 3.079438e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 93 97 @@ -23090,25 +22770,16 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- O_ABeta_11 CZ_ABeta_20 1 3.842249e-04 2.879273e-07 ; 0.301381 1.281824e-01 3.657088e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 173 O_ABeta_11 O_ABeta_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 93 175 O_ABeta_11 CB_ABeta_21 1 2.593605e-04 2.261361e-07 ; 0.309085 7.436654e-02 8.190900e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 93 178 - O_ABeta_11 C_ABeta_21 1 0.000000e+00 8.484413e-07 ; 0.311926 -8.484413e-07 8.162000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 179 O_ABeta_11 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 93 180 - O_ABeta_11 N_ABeta_22 1 0.000000e+00 5.692662e-07 ; 0.301724 -5.692662e-07 1.878250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 93 181 - O_ABeta_11 CD_ABeta_22 1 0.000000e+00 9.064557e-07 ; 0.313650 -9.064557e-07 4.288000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 185 O_ABeta_11 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 186 O_ABeta_11 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 187 - O_ABeta_11 C_ABeta_22 1 0.000000e+00 9.065503e-07 ; 0.313653 -9.065503e-07 4.283500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 188 - O_ABeta_11 O_ABeta_22 1 0.000000e+00 3.126638e-06 ; 0.347741 -3.126638e-06 7.033750e-05 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 93 189 - O_ABeta_11 N_ABeta_23 1 0.000000e+00 5.150388e-07 ; 0.299217 -5.150388e-07 5.296250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 93 190 - O_ABeta_11 CG_ABeta_23 1 0.000000e+00 8.345696e-07 ; 0.311498 -8.345696e-07 9.520000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 193 + O_ABeta_11 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 93 189 O_ABeta_11 OD1_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 194 O_ABeta_11 OD2_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 195 - O_ABeta_11 C_ABeta_23 1 0.000000e+00 9.193660e-07 ; 0.314020 -9.193660e-07 3.715750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 196 O_ABeta_11 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 93 197 - O_ABeta_11 N_ABeta_24 1 0.000000e+00 6.256253e-07 ; 0.304107 -6.256253e-07 6.395000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 93 198 O_ABeta_11 CB_ABeta_24 1 5.437535e-04 8.107892e-07 ; 0.338001 9.116669e-02 1.306732e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 93 200 O_ABeta_11 CG1_ABeta_24 1 3.394227e-04 2.926564e-07 ; 0.308510 9.841552e-02 1.598502e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 93 201 O_ABeta_11 CG2_ABeta_24 1 3.394227e-04 2.926564e-07 ; 0.308510 9.841552e-02 1.598502e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 93 202 - O_ABeta_11 C_ABeta_24 1 0.000000e+00 8.308623e-07 ; 0.311382 -8.308623e-07 9.919750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 93 203 O_ABeta_11 O_ABeta_24 1 3.888156e-04 4.678872e-07 ; 0.326137 8.077670e-02 9.788850e-04 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 93 204 O_ABeta_11 CA_ABeta_25 1 3.750760e-04 4.354862e-07 ; 0.324197 8.076145e-02 9.784700e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 93 206 O_ABeta_11 O_ABeta_25 1 4.819873e-04 5.448525e-07 ; 0.322756 1.065939e-01 2.006612e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 93 208 @@ -23236,79 +22907,40 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- N_ABeta_12 CE_ABeta_16 1 2.512724e-03 1.039989e-05 ; 0.400695 1.517752e-01 7.047085e-03 9.995750e-05 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 135 N_ABeta_12 NZ_ABeta_16 1 1.865256e-03 6.253762e-06 ; 0.386872 1.390834e-01 4.951782e-03 1.343250e-05 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 94 136 N_ABeta_12 O_ABeta_16 1 1.155603e-04 4.046958e-08 ; 0.265493 8.249518e-02 1.026790e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 138 - N_ABeta_12 N_ABeta_17 1 0.000000e+00 9.637447e-07 ; 0.315256 -9.637447e-07 4.099500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 139 N_ABeta_12 CB_ABeta_17 1 1.448589e-03 7.171162e-06 ; 0.412833 7.315447e-02 7.919475e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 141 N_ABeta_12 CG_ABeta_17 1 3.350141e-03 2.071066e-05 ; 0.428406 1.354792e-01 4.479620e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 142 N_ABeta_12 CD1_ABeta_17 1 1.427098e-03 3.451555e-06 ; 0.366376 1.475138e-01 6.259712e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 143 N_ABeta_12 CD2_ABeta_17 1 1.427098e-03 3.451555e-06 ; 0.366376 1.475138e-01 6.259712e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 144 - N_ABeta_12 C_ABeta_17 1 0.000000e+00 1.531794e-06 ; 0.327668 -1.531794e-06 8.972500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 145 - N_ABeta_12 O_ABeta_17 1 0.000000e+00 5.401632e-07 ; 0.300407 -5.401632e-07 3.276250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 146 - N_ABeta_12 N_ABeta_18 1 0.000000e+00 8.989065e-07 ; 0.313432 -8.989065e-07 8.089000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 147 N_ABeta_12 CB_ABeta_18 1 3.047880e-03 1.821363e-05 ; 0.425990 1.275086e-01 3.589217e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 149 N_ABeta_12 CG1_ABeta_18 1 1.182013e-03 2.569955e-06 ; 0.359929 1.359123e-01 4.533897e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 150 N_ABeta_12 CG2_ABeta_18 1 1.182013e-03 2.569955e-06 ; 0.359929 1.359123e-01 4.533897e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 151 - N_ABeta_12 C_ABeta_18 1 0.000000e+00 2.240989e-06 ; 0.338223 -2.240989e-06 1.200000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 152 - N_ABeta_12 O_ABeta_18 1 0.000000e+00 6.076055e-07 ; 0.303367 -6.076055e-07 9.025000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 153 - N_ABeta_12 N_ABeta_19 1 0.000000e+00 1.155333e-06 ; 0.320056 -1.155333e-06 5.502500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 154 N_ABeta_12 CB_ABeta_19 1 6.651262e-04 1.491293e-06 ; 0.361779 7.416265e-02 8.144600e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 156 N_ABeta_12 CD1_ABeta_19 1 3.596718e-04 4.051178e-07 ; 0.322561 7.983100e-02 9.534825e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 158 N_ABeta_12 CD2_ABeta_19 1 3.596718e-04 4.051178e-07 ; 0.322561 7.983100e-02 9.534825e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 159 N_ABeta_12 CE1_ABeta_19 1 6.428100e-04 1.027972e-06 ; 0.341966 1.004903e-01 1.693422e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 160 N_ABeta_12 CE2_ABeta_19 1 6.428100e-04 1.027972e-06 ; 0.341966 1.004903e-01 1.693422e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 161 N_ABeta_12 CZ_ABeta_19 1 8.801096e-04 1.754554e-06 ; 0.354763 1.103689e-01 2.228670e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 162 - N_ABeta_12 C_ABeta_19 1 0.000000e+00 3.255820e-06 ; 0.348917 -3.255820e-06 2.500000e-09 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 163 - N_ABeta_12 O_ABeta_19 1 0.000000e+00 6.095541e-07 ; 0.303448 -6.095541e-07 8.695000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 164 - N_ABeta_12 N_ABeta_20 1 0.000000e+00 1.245988e-06 ; 0.322077 -1.245988e-06 2.127500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 165 N_ABeta_12 CD1_ABeta_20 1 4.007386e-04 4.782180e-07 ; 0.325682 8.395303e-02 1.069263e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 169 N_ABeta_12 CD2_ABeta_20 1 4.007386e-04 4.782180e-07 ; 0.325682 8.395303e-02 1.069263e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 170 N_ABeta_12 CE1_ABeta_20 1 5.044407e-04 5.584565e-07 ; 0.321635 1.139124e-01 2.459412e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 171 N_ABeta_12 CE2_ABeta_20 1 5.044407e-04 5.584565e-07 ; 0.321635 1.139124e-01 2.459412e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 172 N_ABeta_12 CZ_ABeta_20 1 7.660239e-04 1.227045e-06 ; 0.342061 1.195541e-01 2.877082e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 173 - N_ABeta_12 C_ABeta_20 1 0.000000e+00 1.848016e-06 ; 0.332832 -1.848016e-06 1.310500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 174 - N_ABeta_12 O_ABeta_20 1 0.000000e+00 5.754292e-07 ; 0.301995 -5.754292e-07 1.669500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 175 N_ABeta_12 CB_ABeta_21 1 4.503059e-04 7.228053e-07 ; 0.342178 7.013485e-02 7.281750e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 178 - N_ABeta_12 C_ABeta_21 1 0.000000e+00 1.763478e-06 ; 0.331536 -1.763478e-06 2.191750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 179 - N_ABeta_12 O_ABeta_21 1 0.000000e+00 5.378291e-07 ; 0.300299 -5.378291e-07 3.425750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 180 - N_ABeta_12 N_ABeta_22 1 0.000000e+00 1.475199e-06 ; 0.326641 -1.475199e-06 1.925000e-07 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 181 - N_ABeta_12 CA_ABeta_22 1 0.000000e+00 8.491782e-06 ; 0.377935 -8.491782e-06 3.413000e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 182 - N_ABeta_12 CG_ABeta_22 1 0.000000e+00 3.718353e-06 ; 0.352801 -3.718353e-06 9.323250e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 184 - N_ABeta_12 CD_ABeta_22 1 0.000000e+00 1.927510e-06 ; 0.334002 -1.927510e-06 8.080000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 185 - N_ABeta_12 OE1_ABeta_22 1 0.000000e+00 5.119826e-07 ; 0.299069 -5.119826e-07 5.610000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 186 - N_ABeta_12 OE2_ABeta_22 1 0.000000e+00 5.119826e-07 ; 0.299069 -5.119826e-07 5.610000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 187 - N_ABeta_12 C_ABeta_22 1 0.000000e+00 3.141883e-06 ; 0.347882 -3.141883e-06 5.000000e-09 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 188 - N_ABeta_12 O_ABeta_22 1 0.000000e+00 6.990914e-07 ; 0.306934 -6.990914e-07 1.570000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 189 - N_ABeta_12 N_ABeta_23 1 0.000000e+00 1.205640e-06 ; 0.321195 -1.205640e-06 3.247500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 190 - N_ABeta_12 CA_ABeta_23 1 0.000000e+00 8.357509e-06 ; 0.377433 -8.357509e-06 4.015750e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 191 - N_ABeta_12 CB_ABeta_23 1 0.000000e+00 3.742761e-06 ; 0.352993 -3.742761e-06 8.772250e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 192 - N_ABeta_12 CG_ABeta_23 1 0.000000e+00 1.959341e-06 ; 0.334459 -1.959341e-06 6.657500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 193 - N_ABeta_12 OD1_ABeta_23 1 0.000000e+00 5.248492e-07 ; 0.299688 -5.248492e-07 4.140000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 194 - N_ABeta_12 OD2_ABeta_23 1 0.000000e+00 5.248492e-07 ; 0.299688 -5.248492e-07 4.140000e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 195 - N_ABeta_12 C_ABeta_23 1 0.000000e+00 1.810973e-06 ; 0.332271 -1.810973e-06 1.641750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 196 - N_ABeta_12 O_ABeta_23 1 0.000000e+00 5.816963e-07 ; 0.302267 -5.816963e-07 1.481000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 197 - N_ABeta_12 N_ABeta_24 1 0.000000e+00 1.309789e-06 ; 0.323420 -1.309789e-06 1.090000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 198 N_ABeta_12 CB_ABeta_24 1 1.522156e-03 6.745269e-06 ; 0.405281 8.587349e-02 1.127907e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 200 N_ABeta_12 CG1_ABeta_24 1 7.525288e-04 1.586077e-06 ; 0.358069 8.926103e-02 1.239300e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 201 N_ABeta_12 CG2_ABeta_24 1 7.525288e-04 1.586077e-06 ; 0.358069 8.926103e-02 1.239300e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 202 N_ABeta_12 CA_ABeta_25 1 9.231577e-04 2.374943e-06 ; 0.370166 8.970952e-02 1.254850e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 206 - N_ABeta_12 N_ABeta_26 1 0.000000e+00 1.095987e-06 ; 0.318652 -1.095987e-06 1.025000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 209 - N_ABeta_12 C_ABeta_26 1 0.000000e+00 1.675429e-06 ; 0.330124 -1.675429e-06 3.744750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 213 - N_ABeta_12 N_ABeta_27 1 0.000000e+00 9.310576e-07 ; 0.314351 -9.310576e-07 5.774750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 215 - N_ABeta_12 N_ABeta_28 1 0.000000e+00 1.062599e-06 ; 0.317832 -1.062599e-06 1.454500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 223 N_ABeta_12 CE_ABeta_28 1 1.231337e-03 4.164907e-06 ; 0.387440 9.100982e-02 1.301045e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 228 N_ABeta_12 CA_ABeta_29 1 7.196213e-04 1.477015e-06 ; 0.356490 8.765227e-02 1.185090e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 233 - N_ABeta_12 O_ABeta_29 1 0.000000e+00 4.904221e-07 ; 0.297999 -4.904221e-07 8.479000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 235 - N_ABeta_12 N_ABeta_30 1 0.000000e+00 8.907528e-07 ; 0.313194 -8.907528e-07 8.810750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 236 N_ABeta_12 CA_ABeta_30 1 3.577623e-03 2.417054e-05 ; 0.434792 1.323862e-01 4.110505e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 237 N_ABeta_12 CB_ABeta_30 1 1.346887e-03 3.551286e-06 ; 0.371686 1.277076e-01 3.609130e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 238 N_ABeta_12 C_ABeta_30 1 1.451197e-03 4.064428e-06 ; 0.375444 1.295368e-01 3.797425e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 239 N_ABeta_12 O_ABeta_30 1 2.543052e-04 1.200275e-07 ; 0.279032 1.347007e-01 4.383705e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 240 - N_ABeta_12 N_ABeta_31 1 0.000000e+00 1.163804e-06 ; 0.320251 -1.163804e-06 5.035000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 241 N_ABeta_12 CA_ABeta_31 1 4.378323e-03 3.953219e-05 ; 0.456325 1.212285e-01 3.014190e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 242 N_ABeta_12 CB_ABeta_31 1 2.542907e-03 1.529503e-05 ; 0.426452 1.056941e-01 1.957035e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 243 N_ABeta_12 CG1_ABeta_31 1 1.165471e-03 3.330027e-06 ; 0.376696 1.019754e-01 1.764805e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 244 N_ABeta_12 CG2_ABeta_31 1 8.471657e-04 1.525371e-06 ; 0.348793 1.176254e-01 2.726872e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 245 N_ABeta_12 CD_ABeta_31 1 9.726944e-04 1.871272e-06 ; 0.352663 1.264026e-01 3.480530e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 246 - N_ABeta_12 N_ABeta_32 1 0.000000e+00 1.085009e-06 ; 0.318385 -1.085009e-06 1.150000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 249 N_ABeta_12 CA_ABeta_32 1 2.387679e-03 1.883511e-05 ; 0.446168 7.566997e-02 8.493175e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 250 N_ABeta_12 CB_ABeta_32 1 2.748887e-03 1.481637e-05 ; 0.418727 1.275006e-01 3.588417e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 251 N_ABeta_12 CG1_ABeta_32 1 1.715968e-03 6.107635e-06 ; 0.390746 1.205272e-01 2.955990e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 252 @@ -23331,7 +22963,6 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- N_ABeta_12 CE_ABeta_35 1 1.717903e-03 3.481904e-06 ; 0.355743 2.118950e-01 3.749129e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 274 N_ABeta_12 C_ABeta_35 1 7.416398e-04 1.737647e-06 ; 0.364442 7.913426e-02 9.351900e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 275 N_ABeta_12 O_ABeta_35 1 1.439330e-04 4.892926e-08 ; 0.264181 1.058504e-01 1.965557e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 276 - N_ABeta_12 N_ABeta_36 1 0.000000e+00 9.230786e-07 ; 0.314126 -9.230786e-07 6.278500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 277 N_ABeta_12 CA_ABeta_36 1 2.954635e-03 1.753799e-05 ; 0.425513 1.244423e-01 3.295910e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 278 N_ABeta_12 CB_ABeta_36 1 2.871430e-03 1.554833e-05 ; 0.419048 1.325723e-01 4.131822e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 279 N_ABeta_12 CG1_ABeta_36 1 1.167015e-03 2.557157e-06 ; 0.360396 1.331483e-01 4.198530e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 280 @@ -23342,25 +22973,18 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- N_ABeta_12 O_ABeta_37 1 9.179684e-05 2.895493e-08 ; 0.260905 7.275670e-02 7.832375e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 94 287 N_ABeta_12 N_ABeta_38 1 6.274486e-04 1.375004e-06 ; 0.360402 7.158009e-02 7.580300e-04 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 288 N_ABeta_12 CA_ABeta_38 1 1.151475e-03 2.831128e-06 ; 0.367382 1.170818e-01 2.685970e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 289 - N_ABeta_12 N_ABeta_39 1 0.000000e+00 9.100698e-07 ; 0.313754 -9.100698e-07 7.195750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 292 N_ABeta_12 CA_ABeta_39 1 2.023402e-03 1.188977e-05 ; 0.424797 8.608566e-02 1.134580e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 293 N_ABeta_12 CB_ABeta_39 1 4.035001e-03 2.452662e-05 ; 0.427201 1.659547e-01 1.045252e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 294 N_ABeta_12 CG1_ABeta_39 1 1.527641e-03 3.426217e-06 ; 0.361798 1.702816e-01 1.178871e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 295 N_ABeta_12 CG2_ABeta_39 1 1.527641e-03 3.426217e-06 ; 0.361798 1.702816e-01 1.178871e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 296 - N_ABeta_12 N_ABeta_40 1 0.000000e+00 9.451544e-07 ; 0.314745 -9.451544e-07 4.981500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 299 N_ABeta_12 CB_ABeta_40 1 1.499513e-03 5.372790e-06 ; 0.391178 1.046262e-01 1.899785e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 301 N_ABeta_12 CG1_ABeta_40 1 6.615852e-04 1.051267e-06 ; 0.341603 1.040875e-01 1.871542e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 302 N_ABeta_12 CG2_ABeta_40 1 6.615852e-04 1.051267e-06 ; 0.341603 1.040875e-01 1.871542e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 303 - N_ABeta_12 N_ABeta_41 1 0.000000e+00 9.724559e-07 ; 0.315493 -9.724559e-07 3.741750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 306 N_ABeta_12 CB_ABeta_41 1 2.074033e-03 1.358822e-05 ; 0.432571 7.914233e-02 9.354000e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 94 308 N_ABeta_12 CG1_ABeta_41 1 9.780000e-04 2.900995e-06 ; 0.379054 8.242723e-02 1.024852e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 94 309 N_ABeta_12 CG2_ABeta_41 1 7.722460e-04 1.732082e-06 ; 0.361800 8.607614e-02 1.134280e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 310 N_ABeta_12 CD_ABeta_41 1 8.352106e-04 1.593698e-06 ; 0.352183 1.094274e-01 2.171085e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 311 - N_ABeta_12 N_ABeta_42 1 0.000000e+00 9.322670e-07 ; 0.314385 -9.322670e-07 5.702000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 94 314 N_ABeta_12 CB_ABeta_42 1 6.558677e-04 1.253064e-06 ; 0.352257 8.582211e-02 1.126297e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 94 316 - N_ABeta_12 C_ABeta_42 1 0.000000e+00 1.993449e-06 ; 0.334940 -1.993449e-06 5.410000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 94 317 - N_ABeta_12 O1_ABeta_42 1 0.000000e+00 5.144096e-07 ; 0.299187 -5.144096e-07 5.297500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 318 - N_ABeta_12 O2_ABeta_42 1 0.000000e+00 5.144096e-07 ; 0.299187 -5.144096e-07 5.297500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 94 319 CA_ABeta_12 CB_ABeta_13 1 0.000000e+00 3.986305e-05 ; 0.429913 -3.986305e-05 1.000000e+00 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 95 103 CA_ABeta_12 CG_ABeta_13 1 0.000000e+00 1.096235e-05 ; 0.386063 -1.096235e-05 7.488718e-01 6.233208e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 95 104 CA_ABeta_12 ND1_ABeta_13 1 0.000000e+00 9.144706e-06 ; 0.380275 -9.144706e-06 5.547837e-01 3.453251e-01 0.000725 0.000104 9.937288e-06 0.555231 True native_MD 95 105 @@ -23431,10 +23055,8 @@ OE2_ABeta_11 O2_ABeta_42 1 3.715509e-04 4.818668e-07 ; 0.330231 7.162253e- CA_ABeta_12 CZ_ABeta_20 1 1.960219e-03 5.743532e-06 ; 0.378279 1.672515e-01 1.083626e-02 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 95 173 CA_ABeta_12 CA_ABeta_21 1 4.350926e-03 4.183187e-05 ; 0.461127 1.131348e-01 2.406813e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 95 177 CA_ABeta_12 CB_ABeta_21 1 1.601348e-03 5.482991e-06 ; 0.388230 1.169213e-01 2.674010e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 95 178 - CA_ABeta_12 N_ABeta_22 1 0.000000e+00 7.610190e-06 ; 0.374498 -7.610190e-06 9.928250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 95 181 CA_ABeta_12 CA_ABeta_22 1 3.761650e-03 5.017586e-05 ; 0.486989 7.050207e-02 7.356475e-04 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 95 182 CA_ABeta_12 CG_ABeta_22 1 1.450211e-03 7.464919e-06 ; 0.415527 7.043319e-02 7.342400e-04 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 95 184 - CA_ABeta_12 N_ABeta_23 1 0.000000e+00 7.641547e-06 ; 0.374626 -7.641547e-06 9.558250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 95 190 CA_ABeta_12 CA_ABeta_23 1 3.524523e-03 3.905321e-05 ; 0.472164 7.952138e-02 9.453100e-04 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 95 191 CA_ABeta_12 CB_ABeta_23 1 2.319689e-03 1.377966e-05 ; 0.425567 9.762499e-02 1.563752e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 95 192 CA_ABeta_12 CA_ABeta_24 1 7.770189e-03 1.270229e-04 ; 0.503781 1.188286e-01 2.819637e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 95 199 @@ -24019,7 +23641,7 @@ CG2_ABeta_12 O_ABeta_17 1 3.861962e-04 2.940082e-07 ; 0.302175 1.268226e- CG2_ABeta_12 N_ABeta_18 1 1.166543e-03 2.639816e-06 ; 0.362337 1.288749e-01 3.728182e-03 9.202500e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 98 147 CG2_ABeta_12 CA_ABeta_18 1 3.748544e-03 2.320802e-05 ; 0.428512 1.513656e-01 1.344616e-02 1.999500e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 148 CG2_ABeta_12 CB_ABeta_18 1 1.886742e-03 6.282831e-06 ; 0.386433 1.416477e-01 2.200524e-02 4.287350e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 149 -CG2_ABeta_12 CG1_ABeta_18 1 8.271036e-04 1.367686e-06 ; 0.343878 1.250471e-01 1.983524e-02 6.131200e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 150 +CG2_ABeta_12 CG1_ABeta_18 1 9.168799e-04 1.494096e-06 ; 0.343040 1.406651e-01 2.336089e-02 4.677525e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 150 CG2_ABeta_12 CG2_ABeta_18 1 9.168799e-04 1.494096e-06 ; 0.343040 1.406651e-01 2.336089e-02 4.677525e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 151 CG2_ABeta_12 C_ABeta_18 1 1.121173e-03 2.979228e-06 ; 0.372168 1.054827e-01 1.945567e-03 2.301500e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 98 152 CG2_ABeta_12 O_ABeta_18 1 3.388886e-04 2.890159e-07 ; 0.307948 9.934184e-02 1.640205e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 98 153 @@ -24062,7 +23684,7 @@ CG2_ABeta_12 N_ABeta_24 1 6.862271e-04 1.417855e-06 ; 0.356884 8.303166e- CG2_ABeta_12 CA_ABeta_24 1 2.074896e-03 8.459233e-06 ; 0.399689 1.272335e-01 3.561875e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 199 CG2_ABeta_12 CB_ABeta_24 1 2.140883e-03 7.778270e-06 ; 0.392086 1.473136e-01 6.224972e-03 8.753500e-05 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 200 CG2_ABeta_12 CG1_ABeta_24 1 1.004182e-03 1.767247e-06 ; 0.347467 1.426488e-01 5.467785e-03 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 201 -CG2_ABeta_12 CG2_ABeta_24 1 9.327117e-04 1.655506e-06 ; 0.347961 1.313724e-01 4.443252e-03 1.151950e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 202 +CG2_ABeta_12 CG2_ABeta_24 1 1.004182e-03 1.767247e-06 ; 0.347467 1.426488e-01 5.467785e-03 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 202 CG2_ABeta_12 C_ABeta_24 1 8.087437e-04 1.467272e-06 ; 0.349234 1.114426e-01 2.296200e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 98 203 CG2_ABeta_12 O_ABeta_24 1 3.553695e-04 3.065973e-07 ; 0.308542 1.029751e-01 1.814545e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 98 204 CG2_ABeta_12 N_ABeta_25 1 6.172069e-04 8.817809e-07 ; 0.335600 1.080043e-01 2.086860e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 98 205 @@ -24139,7 +23761,7 @@ CG2_ABeta_12 O_ABeta_35 1 6.348676e-04 5.304966e-07 ; 0.306902 1.899432e- CG2_ABeta_12 N_ABeta_36 1 1.427365e-03 3.286773e-06 ; 0.363390 1.549674e-01 7.701110e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 98 277 CG2_ABeta_12 CA_ABeta_36 1 3.389392e-03 1.386981e-05 ; 0.399937 2.070679e-01 3.278281e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 278 CG2_ABeta_12 CB_ABeta_36 1 3.156965e-03 1.234347e-05 ; 0.396912 2.018563e-01 2.836079e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 279 -CG2_ABeta_12 CG1_ABeta_36 1 1.449966e-03 2.596736e-06 ; 0.348480 2.024081e-01 2.879917e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 280 +CG2_ABeta_12 CG1_ABeta_36 1 1.382883e-03 2.453175e-06 ; 0.347929 1.948868e-01 2.336488e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 280 CG2_ABeta_12 CG2_ABeta_36 1 1.382883e-03 2.453175e-06 ; 0.347929 1.948868e-01 2.336488e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 281 CG2_ABeta_12 C_ABeta_36 1 1.607511e-03 3.777097e-06 ; 0.364615 1.710370e-01 1.203892e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 98 282 CG2_ABeta_12 O_ABeta_36 1 5.658763e-04 4.964239e-07 ; 0.309401 1.612614e-01 9.173835e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 98 283 @@ -24155,13 +23777,13 @@ CG2_ABeta_12 N_ABeta_39 1 1.032047e-03 2.024257e-06 ; 0.353803 1.315447e- CG2_ABeta_12 CA_ABeta_39 1 4.481802e-03 2.626977e-05 ; 0.424620 1.911565e-01 2.106310e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 293 CG2_ABeta_12 CB_ABeta_39 1 3.822852e-03 1.526238e-05 ; 0.398296 2.393826e-01 8.050684e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 294 CG2_ABeta_12 CG1_ABeta_39 1 1.723642e-03 3.155289e-06 ; 0.349756 2.353937e-01 7.205573e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 295 -CG2_ABeta_12 CG2_ABeta_39 1 1.635906e-03 3.119074e-06 ; 0.352137 2.145020e-01 4.030964e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 296 +CG2_ABeta_12 CG2_ABeta_39 1 1.723642e-03 3.155289e-06 ; 0.349756 2.353937e-01 7.205573e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 296 CG2_ABeta_12 C_ABeta_39 1 1.266050e-03 3.409390e-06 ; 0.372996 1.175343e-01 2.719975e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 98 297 CG2_ABeta_12 O_ABeta_39 1 3.899939e-04 3.095173e-07 ; 0.304278 1.228488e-01 3.153075e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 98 298 CG2_ABeta_12 N_ABeta_40 1 1.080956e-03 2.227914e-06 ; 0.356737 1.311165e-01 3.967927e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 98 299 CG2_ABeta_12 CA_ABeta_40 1 2.910409e-03 1.334248e-05 ; 0.407581 1.587127e-01 8.546265e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 300 CG2_ABeta_12 CB_ABeta_40 1 2.593922e-03 9.490228e-06 ; 0.392542 1.772463e-01 1.430744e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 98 301 -CG2_ABeta_12 CG1_ABeta_40 1 1.231300e-03 2.182629e-06 ; 0.347885 1.736552e-01 1.294794e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 302 +CG2_ABeta_12 CG1_ABeta_40 1 1.236259e-03 2.170826e-06 ; 0.347338 1.760085e-01 1.382345e-02 9.995250e-05 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 302 CG2_ABeta_12 CG2_ABeta_40 1 1.236259e-03 2.170826e-06 ; 0.347338 1.760085e-01 1.382345e-02 9.995250e-05 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 98 303 CG2_ABeta_12 C_ABeta_40 1 1.272939e-03 3.457177e-06 ; 0.373524 1.171746e-01 2.692905e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 98 304 CG2_ABeta_12 O_ABeta_40 1 4.105923e-04 3.000552e-07 ; 0.300122 1.404625e-01 5.145325e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 98 305 @@ -24237,8 +23859,6 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- C_ABeta_12 CE1_ABeta_19 1 1.501257e-03 3.867983e-06 ; 0.370258 1.456685e-01 5.946655e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 160 C_ABeta_12 CE2_ABeta_19 1 1.501257e-03 3.867983e-06 ; 0.370258 1.456685e-01 5.946655e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 161 C_ABeta_12 CZ_ABeta_19 1 1.519652e-03 3.926412e-06 ; 0.370432 1.470389e-01 6.177607e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 162 - C_ABeta_12 C_ABeta_19 1 0.000000e+00 2.633091e-06 ; 0.342798 -2.633091e-06 9.171750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 163 - C_ABeta_12 N_ABeta_20 1 0.000000e+00 1.655293e-06 ; 0.329792 -1.655293e-06 4.232750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 99 165 C_ABeta_12 CB_ABeta_20 1 1.651354e-03 6.999149e-06 ; 0.402285 9.740362e-02 1.554157e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 99 167 C_ABeta_12 CG_ABeta_20 1 1.360668e-03 5.249629e-06 ; 0.396031 8.816895e-02 1.202237e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 168 C_ABeta_12 CD1_ABeta_20 1 1.094174e-03 2.560771e-06 ; 0.364374 1.168805e-01 2.670977e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 169 @@ -24246,28 +23866,8 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- C_ABeta_12 CE1_ABeta_20 1 1.037149e-03 2.062610e-06 ; 0.354620 1.303782e-01 3.887310e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 171 C_ABeta_12 CE2_ABeta_20 1 1.037149e-03 2.062610e-06 ; 0.354620 1.303782e-01 3.887310e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 172 C_ABeta_12 CZ_ABeta_20 1 1.147603e-03 2.583765e-06 ; 0.362029 1.274296e-01 3.581342e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 173 - C_ABeta_12 C_ABeta_20 1 0.000000e+00 2.804200e-06 ; 0.344602 -2.804200e-06 5.012750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 174 - C_ABeta_12 O_ABeta_20 1 0.000000e+00 9.097086e-07 ; 0.313744 -9.097086e-07 4.136000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 99 175 - C_ABeta_12 N_ABeta_21 1 0.000000e+00 1.554740e-06 ; 0.328074 -1.554740e-06 7.803500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 99 176 C_ABeta_12 CA_ABeta_21 1 2.223478e-03 1.689004e-05 ; 0.443370 7.317706e-02 7.924450e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 99 177 C_ABeta_12 CB_ABeta_21 1 1.002608e-03 2.881844e-06 ; 0.377071 8.720302e-02 1.170380e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 99 178 - C_ABeta_12 C_ABeta_21 1 0.000000e+00 2.737382e-06 ; 0.343910 -2.737382e-06 6.346500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 179 - C_ABeta_12 O_ABeta_21 1 0.000000e+00 8.281240e-07 ; 0.311297 -8.281240e-07 1.022575e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 99 180 - C_ABeta_12 N_ABeta_22 1 0.000000e+00 1.838483e-06 ; 0.332689 -1.838483e-06 1.388750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 99 181 - C_ABeta_12 CA_ABeta_22 1 0.000000e+00 1.311505e-05 ; 0.391875 -1.311505e-05 9.910500e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 99 182 - C_ABeta_12 CB_ABeta_22 1 0.000000e+00 6.342451e-06 ; 0.368854 -6.342451e-06 1.023400e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 99 183 - C_ABeta_12 CD_ABeta_22 1 0.000000e+00 2.697109e-06 ; 0.343485 -2.697109e-06 7.316250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 185 - C_ABeta_12 OE1_ABeta_22 1 0.000000e+00 7.343598e-07 ; 0.308195 -7.343598e-07 4.253250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 186 - C_ABeta_12 OE2_ABeta_22 1 0.000000e+00 7.343598e-07 ; 0.308195 -7.343598e-07 4.253250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 187 - C_ABeta_12 C_ABeta_22 1 0.000000e+00 3.038896e-06 ; 0.346918 -3.038896e-06 2.188750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 188 - C_ABeta_12 O_ABeta_22 1 0.000000e+00 9.264011e-07 ; 0.314220 -9.264011e-07 3.436750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 99 189 - C_ABeta_12 N_ABeta_23 1 0.000000e+00 1.992012e-06 ; 0.334920 -1.992012e-06 5.457500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 99 190 - C_ABeta_12 CG_ABeta_23 1 0.000000e+00 2.666465e-06 ; 0.343158 -2.666465e-06 8.152250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 193 - C_ABeta_12 OD1_ABeta_23 1 0.000000e+00 6.859245e-07 ; 0.306448 -6.859245e-07 8.261000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 194 - C_ABeta_12 OD2_ABeta_23 1 0.000000e+00 6.859245e-07 ; 0.306448 -6.859245e-07 8.261000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 195 - C_ABeta_12 C_ABeta_23 1 0.000000e+00 2.691740e-06 ; 0.343428 -2.691740e-06 7.456250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 99 196 - C_ABeta_12 O_ABeta_23 1 0.000000e+00 8.654846e-07 ; 0.312444 -8.654846e-07 6.755750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 99 197 - C_ABeta_12 N_ABeta_24 1 0.000000e+00 1.889412e-06 ; 0.333447 -1.889412e-06 1.018750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 99 198 C_ABeta_12 CB_ABeta_24 1 2.608288e-03 1.669134e-05 ; 0.430880 1.018966e-01 1.760947e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 99 200 C_ABeta_12 CG1_ABeta_24 1 1.364873e-03 4.290325e-06 ; 0.382736 1.085511e-01 2.118827e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 99 201 C_ABeta_12 CG2_ABeta_24 1 1.364873e-03 4.290325e-06 ; 0.382736 1.085511e-01 2.118827e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 99 202 @@ -24353,8 +23953,6 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- C_ABeta_12 CD_ABeta_41 1 1.718669e-03 4.913501e-06 ; 0.376733 1.502911e-01 6.762217e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 99 311 C_ABeta_12 CA_ABeta_42 1 3.169499e-03 2.105899e-05 ; 0.433585 1.192569e-01 2.853410e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 99 315 C_ABeta_12 CB_ABeta_42 1 1.294153e-03 3.146861e-06 ; 0.366704 1.330558e-01 4.187750e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 99 316 - C_ABeta_12 O1_ABeta_42 1 0.000000e+00 6.800289e-07 ; 0.306227 -6.800289e-07 8.956250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 318 - C_ABeta_12 O2_ABeta_42 1 0.000000e+00 6.800289e-07 ; 0.306227 -6.800289e-07 8.956250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 99 319 O_ABeta_12 O_ABeta_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 100 O_ABeta_12 CB_ABeta_13 1 0.000000e+00 3.152137e-06 ; 0.347977 -3.152137e-06 9.999997e-01 9.999966e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 100 103 O_ABeta_12 CG_ABeta_13 1 0.000000e+00 1.227940e-06 ; 0.321685 -1.227940e-06 2.682246e-01 3.850101e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 104 @@ -24417,7 +24015,6 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- O_ABeta_12 CE2_ABeta_19 1 4.342295e-04 3.277669e-07 ; 0.301746 1.438181e-01 5.648465e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 161 O_ABeta_12 CZ_ABeta_19 1 4.289505e-04 3.193963e-07 ; 0.301061 1.440205e-01 5.680345e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 162 O_ABeta_12 O_ABeta_19 1 5.240118e-04 6.092429e-07 ; 0.324271 1.126760e-01 2.376310e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 100 164 - O_ABeta_12 N_ABeta_20 1 0.000000e+00 4.971548e-07 ; 0.298337 -4.971548e-07 7.455000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 100 165 O_ABeta_12 CB_ABeta_20 1 4.447628e-04 4.800319e-07 ; 0.320275 1.030213e-01 1.816877e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 100 167 O_ABeta_12 CG_ABeta_20 1 4.388888e-04 5.150795e-07 ; 0.324778 9.349205e-02 1.394005e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 168 O_ABeta_12 CD1_ABeta_20 1 3.306232e-04 2.338460e-07 ; 0.298492 1.168629e-01 2.669672e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 169 @@ -24425,25 +24022,16 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- O_ABeta_12 CE1_ABeta_20 1 3.389862e-04 2.271035e-07 ; 0.295806 1.264970e-01 3.489680e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 171 O_ABeta_12 CE2_ABeta_20 1 3.389862e-04 2.271035e-07 ; 0.295806 1.264970e-01 3.489680e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 172 O_ABeta_12 CZ_ABeta_20 1 3.918045e-04 3.038236e-07 ; 0.303104 1.263157e-01 3.472135e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 173 - O_ABeta_12 C_ABeta_20 1 0.000000e+00 8.282695e-07 ; 0.311301 -8.282695e-07 1.020925e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 174 O_ABeta_12 O_ABeta_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 175 - O_ABeta_12 N_ABeta_21 1 0.000000e+00 4.819512e-07 ; 0.297566 -4.819512e-07 9.969500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 100 176 O_ABeta_12 CA_ABeta_21 1 5.143342e-04 8.825033e-07 ; 0.346002 7.494015e-02 8.322575e-04 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 100 177 O_ABeta_12 CB_ABeta_21 1 2.532203e-04 1.858291e-07 ; 0.300333 8.626275e-02 1.140180e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 100 178 - O_ABeta_12 C_ABeta_21 1 0.000000e+00 8.465427e-07 ; 0.311868 -8.465427e-07 8.335750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 179 O_ABeta_12 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 180 - O_ABeta_12 N_ABeta_22 1 0.000000e+00 5.421898e-07 ; 0.300501 -5.421898e-07 3.151750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 100 181 - O_ABeta_12 CB_ABeta_22 1 0.000000e+00 2.047136e-06 ; 0.335683 -2.047136e-06 8.977500e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 100 183 - O_ABeta_12 CD_ABeta_22 1 0.000000e+00 8.712875e-07 ; 0.312618 -8.712875e-07 6.334500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 185 O_ABeta_12 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 100 186 O_ABeta_12 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 100 187 - O_ABeta_12 C_ABeta_22 1 0.000000e+00 8.614217e-07 ; 0.312321 -8.614217e-07 7.067250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 100 188 O_ABeta_12 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 189 - O_ABeta_12 N_ABeta_23 1 0.000000e+00 5.778008e-07 ; 0.302098 -5.778008e-07 1.595500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 100 190 O_ABeta_12 OD1_ABeta_23 1 2.384040e-04 1.671702e-07 ; 0.298063 8.499793e-02 1.100782e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 100 194 O_ABeta_12 OD2_ABeta_23 1 2.384040e-04 1.671702e-07 ; 0.298063 8.499793e-02 1.100782e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 100 195 O_ABeta_12 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 197 - O_ABeta_12 N_ABeta_24 1 0.000000e+00 5.442117e-07 ; 0.300594 -5.442117e-07 3.032250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 100 198 O_ABeta_12 CA_ABeta_24 1 3.555713e-04 4.308503e-07 ; 0.326513 7.336131e-02 7.965150e-04 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 100 199 O_ABeta_12 CB_ABeta_24 1 8.607727e-04 1.757897e-06 ; 0.356192 1.053716e-01 1.939567e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 100 200 O_ABeta_12 CG1_ABeta_24 1 2.771825e-04 2.371139e-07 ; 0.308105 8.100552e-02 9.851325e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 100 201 @@ -24582,13 +24170,11 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- N_ABeta_13 CG_ABeta_17 1 2.333821e-03 1.132175e-05 ; 0.411441 1.202712e-01 2.935022e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 142 N_ABeta_13 CD1_ABeta_17 1 1.391073e-03 3.795514e-06 ; 0.373812 1.274586e-01 3.584230e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 143 N_ABeta_13 CD2_ABeta_17 1 1.391073e-03 3.795514e-06 ; 0.373812 1.274586e-01 3.584230e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 144 - N_ABeta_13 C_ABeta_17 1 0.000000e+00 1.541326e-06 ; 0.327837 -1.541326e-06 8.467000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 145 N_ABeta_13 CA_ABeta_18 1 3.049930e-03 2.217153e-05 ; 0.440133 1.048876e-01 1.913642e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 148 N_ABeta_13 CB_ABeta_18 1 3.349588e-03 1.759127e-05 ; 0.416918 1.594503e-01 8.723352e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 149 N_ABeta_13 CG1_ABeta_18 1 1.274520e-03 2.554803e-06 ; 0.355087 1.589557e-01 8.604200e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 150 N_ABeta_13 CG2_ABeta_18 1 1.274520e-03 2.554803e-06 ; 0.355087 1.589557e-01 8.604200e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 151 N_ABeta_13 O_ABeta_18 1 1.005233e-04 3.595726e-08 ; 0.266432 7.025653e-02 7.306425e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 153 - N_ABeta_13 N_ABeta_19 1 0.000000e+00 1.136619e-06 ; 0.319620 -1.136619e-06 6.695000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 154 N_ABeta_13 CB_ABeta_19 1 1.780003e-03 6.812969e-06 ; 0.395506 1.162640e-01 2.625582e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 156 N_ABeta_13 CG_ABeta_19 1 9.348716e-04 2.617030e-06 ; 0.375413 8.349013e-02 1.055590e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 157 N_ABeta_13 CD1_ABeta_19 1 8.235951e-04 1.659282e-06 ; 0.355387 1.021992e-01 1.775820e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 158 @@ -24596,63 +24182,23 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- N_ABeta_13 CE1_ABeta_19 1 7.273805e-04 1.174461e-06 ; 0.342515 1.126224e-01 2.372767e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 160 N_ABeta_13 CE2_ABeta_19 1 7.273805e-04 1.174461e-06 ; 0.342515 1.126224e-01 2.372767e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 161 N_ABeta_13 CZ_ABeta_19 1 7.379575e-04 1.159765e-06 ; 0.340975 1.173904e-01 2.709115e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 162 - N_ABeta_13 C_ABeta_19 1 0.000000e+00 1.925137e-06 ; 0.333968 -1.925137e-06 8.197500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 163 - N_ABeta_13 O_ABeta_19 1 0.000000e+00 4.994608e-07 ; 0.298452 -4.994608e-07 7.133500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 164 - N_ABeta_13 N_ABeta_20 1 0.000000e+00 1.334929e-06 ; 0.323933 -1.334929e-06 8.375000e-07 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 165 - N_ABeta_13 CA_ABeta_20 1 0.000000e+00 7.693162e-06 ; 0.374837 -7.693162e-06 8.979000e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 166 N_ABeta_13 CD1_ABeta_20 1 5.657270e-04 8.904425e-07 ; 0.341062 8.985618e-02 1.259977e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 169 N_ABeta_13 CD2_ABeta_20 1 5.657270e-04 8.904425e-07 ; 0.341062 8.985618e-02 1.259977e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 170 N_ABeta_13 CE1_ABeta_20 1 6.165774e-04 9.273294e-07 ; 0.338486 1.024899e-01 1.790235e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 171 N_ABeta_13 CE2_ABeta_20 1 6.165774e-04 9.273294e-07 ; 0.338486 1.024899e-01 1.790235e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 172 N_ABeta_13 CZ_ABeta_20 1 5.854924e-04 9.224487e-07 ; 0.341117 9.290526e-02 1.371447e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 173 - N_ABeta_13 C_ABeta_20 1 0.000000e+00 2.026857e-06 ; 0.335404 -2.026857e-06 4.415000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 174 - N_ABeta_13 O_ABeta_20 1 0.000000e+00 5.834928e-07 ; 0.302345 -5.834928e-07 1.431000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 175 - N_ABeta_13 N_ABeta_21 1 0.000000e+00 1.309571e-06 ; 0.323415 -1.309571e-06 1.092500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 176 - N_ABeta_13 C_ABeta_21 1 0.000000e+00 1.795368e-06 ; 0.332032 -1.795368e-06 1.805250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 179 - N_ABeta_13 O_ABeta_21 1 0.000000e+00 5.539018e-07 ; 0.301037 -5.539018e-07 2.519500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 180 - N_ABeta_13 N_ABeta_22 1 0.000000e+00 1.140770e-06 ; 0.319718 -1.140770e-06 6.410000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 181 - N_ABeta_13 CA_ABeta_22 1 0.000000e+00 8.948973e-06 ; 0.379590 -8.948973e-06 1.961750e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 182 - N_ABeta_13 CB_ABeta_22 1 0.000000e+00 3.994797e-06 ; 0.354915 -3.994797e-06 4.676500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 183 - N_ABeta_13 CG_ABeta_22 1 0.000000e+00 3.732680e-06 ; 0.352914 -3.732680e-06 8.995750e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 184 - N_ABeta_13 CD_ABeta_22 1 0.000000e+00 1.628140e-06 ; 0.329337 -1.628140e-06 4.993000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 185 - N_ABeta_13 OE1_ABeta_22 1 0.000000e+00 4.336204e-07 ; 0.294957 -4.336204e-07 3.570000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 101 186 - N_ABeta_13 OE2_ABeta_22 1 0.000000e+00 4.336204e-07 ; 0.294957 -4.336204e-07 3.570000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 101 187 - N_ABeta_13 C_ABeta_22 1 0.000000e+00 2.110453e-06 ; 0.336536 -2.110453e-06 2.655000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 188 - N_ABeta_13 O_ABeta_22 1 0.000000e+00 5.599593e-07 ; 0.301310 -5.599593e-07 2.244000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 189 - N_ABeta_13 CA_ABeta_23 1 0.000000e+00 8.888728e-06 ; 0.379376 -8.888728e-06 2.110250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 191 - N_ABeta_13 CB_ABeta_23 1 0.000000e+00 3.853706e-06 ; 0.353853 -3.853706e-06 6.650500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 192 - N_ABeta_13 CG_ABeta_23 1 0.000000e+00 1.725689e-06 ; 0.330938 -1.725689e-06 2.758250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 193 - N_ABeta_13 OD1_ABeta_23 1 0.000000e+00 4.551325e-07 ; 0.296150 -4.551325e-07 2.148000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 101 194 - N_ABeta_13 OD2_ABeta_23 1 0.000000e+00 4.551325e-07 ; 0.296150 -4.551325e-07 2.148000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 101 195 - N_ABeta_13 C_ABeta_23 1 0.000000e+00 2.262158e-06 ; 0.338488 -2.262158e-06 1.055000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 196 - N_ABeta_13 O_ABeta_23 1 0.000000e+00 6.627914e-07 ; 0.305573 -6.627914e-07 3.142500e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 197 - N_ABeta_13 N_ABeta_24 1 0.000000e+00 1.432871e-06 ; 0.325850 -1.432871e-06 3.000000e-07 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 198 - N_ABeta_13 CA_ABeta_24 1 0.000000e+00 8.028819e-06 ; 0.376173 -8.028819e-06 5.979500e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 199 - N_ABeta_13 C_ABeta_24 1 0.000000e+00 1.831531e-06 ; 0.332584 -1.831531e-06 1.448750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 203 - N_ABeta_13 O_ABeta_24 1 0.000000e+00 5.060289e-07 ; 0.298778 -5.060289e-07 6.291750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 204 N_ABeta_13 CA_ABeta_25 1 1.280205e-03 5.467433e-06 ; 0.402795 7.494036e-02 8.322625e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 206 - N_ABeta_13 N_ABeta_26 1 0.000000e+00 9.947017e-07 ; 0.316088 -9.947017e-07 2.963500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 209 - N_ABeta_13 C_ABeta_26 1 0.000000e+00 1.708449e-06 ; 0.330661 -1.708449e-06 3.063250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 213 - N_ABeta_13 O_ABeta_26 1 0.000000e+00 5.162528e-07 ; 0.299276 -5.162528e-07 5.174750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 214 - N_ABeta_13 N_ABeta_27 1 0.000000e+00 1.207869e-06 ; 0.321244 -1.207869e-06 3.172500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 215 - N_ABeta_13 N_ABeta_28 1 0.000000e+00 9.828146e-07 ; 0.315771 -9.828146e-07 3.356750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 223 N_ABeta_13 CB_ABeta_28 1 1.294408e-03 4.998172e-06 ; 0.396086 8.380529e-02 1.064880e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 225 N_ABeta_13 CA_ABeta_29 1 1.042647e-03 3.528333e-06 ; 0.387471 7.702736e-02 8.819825e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 233 - N_ABeta_13 C_ABeta_29 1 0.000000e+00 1.518210e-06 ; 0.327424 -1.518210e-06 9.745500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 234 - N_ABeta_13 N_ABeta_30 1 0.000000e+00 8.814741e-07 ; 0.312921 -8.814741e-07 9.710750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 236 N_ABeta_13 CA_ABeta_30 1 2.313001e-03 9.390822e-06 ; 0.399412 1.424256e-01 5.433965e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 237 N_ABeta_13 CB_ABeta_30 1 1.464454e-03 4.074945e-06 ; 0.375037 1.315739e-01 4.018717e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 238 N_ABeta_13 C_ABeta_30 1 1.042210e-03 2.004733e-06 ; 0.352655 1.354547e-01 4.476572e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 239 N_ABeta_13 O_ABeta_30 1 1.347309e-04 3.330721e-08 ; 0.250522 1.362498e-01 4.576640e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 240 - N_ABeta_13 N_ABeta_31 1 0.000000e+00 1.119303e-06 ; 0.319212 -1.119303e-06 8.027500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 241 N_ABeta_13 CA_ABeta_31 1 4.302521e-03 3.835799e-05 ; 0.455361 1.206508e-01 2.966165e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 242 N_ABeta_13 CB_ABeta_31 1 2.553833e-03 2.030588e-05 ; 0.446757 8.029770e-02 9.659350e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 243 N_ABeta_13 CG1_ABeta_31 1 1.186086e-03 4.144034e-06 ; 0.389539 8.486896e-02 1.096842e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 244 N_ABeta_13 CG2_ABeta_31 1 9.371927e-04 2.151118e-06 ; 0.363194 1.020783e-01 1.769865e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 245 N_ABeta_13 CD_ABeta_31 1 9.455563e-04 2.094711e-06 ; 0.361055 1.067064e-01 2.012902e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 246 - N_ABeta_13 C_ABeta_31 1 0.000000e+00 1.575038e-06 ; 0.328429 -1.575038e-06 6.897000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 101 247 - N_ABeta_13 O_ABeta_31 1 0.000000e+00 4.809533e-07 ; 0.297515 -4.809533e-07 1.016150e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 101 248 - N_ABeta_13 N_ABeta_32 1 0.000000e+00 1.019977e-06 ; 0.316749 -1.019977e-06 2.273750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 249 N_ABeta_13 CA_ABeta_32 1 2.109004e-03 1.496316e-05 ; 0.438353 7.431413e-02 8.178975e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 250 N_ABeta_13 CB_ABeta_32 1 2.558561e-03 1.373709e-05 ; 0.418456 1.191343e-01 2.843700e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 251 N_ABeta_13 CG1_ABeta_32 1 1.150705e-03 3.009797e-06 ; 0.371189 1.099843e-01 2.204962e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 101 252 @@ -24687,7 +24233,6 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- N_ABeta_13 CB_ABeta_39 1 3.475752e-03 2.291560e-05 ; 0.433026 1.317972e-01 4.043742e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 294 N_ABeta_13 CG1_ABeta_39 1 1.156409e-03 2.718277e-06 ; 0.364639 1.229898e-01 3.165465e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 295 N_ABeta_13 CG2_ABeta_39 1 1.156409e-03 2.718277e-06 ; 0.364639 1.229898e-01 3.165465e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 296 - N_ABeta_13 N_ABeta_40 1 0.000000e+00 9.110627e-07 ; 0.313783 -9.110627e-07 7.121250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 101 299 N_ABeta_13 CA_ABeta_40 1 2.783747e-03 2.124150e-05 ; 0.443703 9.120411e-02 1.308092e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 300 N_ABeta_13 CB_ABeta_40 1 2.212440e-03 1.029759e-05 ; 0.408612 1.188358e-01 2.820200e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 101 301 N_ABeta_13 CG1_ABeta_40 1 8.449388e-04 1.612236e-06 ; 0.352182 1.107036e-01 2.249505e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 101 302 @@ -24762,11 +24307,6 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- CA_ABeta_13 CZ_ABeta_20 1 1.982985e-03 6.256835e-06 ; 0.382977 1.571174e-01 8.175490e-03 6.589750e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 102 173 CA_ABeta_13 CA_ABeta_21 1 3.526037e-03 2.860566e-05 ; 0.448257 1.086580e-01 2.125135e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 102 177 CA_ABeta_13 CB_ABeta_21 1 1.368757e-03 4.224889e-06 ; 0.381576 1.108607e-01 2.259350e-03 9.983250e-05 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 102 178 - CA_ABeta_13 O_ABeta_21 1 0.000000e+00 4.250137e-06 ; 0.356752 -4.250137e-06 8.369000e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 102 180 - CA_ABeta_13 N_ABeta_23 1 0.000000e+00 8.679316e-06 ; 0.378623 -8.679316e-06 2.719500e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 102 190 - CA_ABeta_13 C_ABeta_23 1 0.000000e+00 1.395078e-05 ; 0.393897 -1.395078e-05 5.507500e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 102 196 - CA_ABeta_13 O_ABeta_23 1 0.000000e+00 4.501331e-06 ; 0.358464 -4.501331e-06 4.805000e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 102 197 - CA_ABeta_13 N_ABeta_24 1 0.000000e+00 8.415581e-06 ; 0.377651 -8.415581e-06 3.743000e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 102 198 CA_ABeta_13 CA_ABeta_24 1 6.947533e-03 1.202280e-04 ; 0.508584 1.003681e-01 1.687677e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 102 199 CA_ABeta_13 CB_ABeta_24 1 5.296155e-03 5.519698e-05 ; 0.467368 1.270416e-01 3.542922e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 102 200 CA_ABeta_13 CG1_ABeta_24 1 1.742767e-03 6.246767e-06 ; 0.391203 1.215524e-01 3.041455e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 102 201 @@ -24947,12 +24487,9 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- CB_ABeta_13 N_ABeta_21 1 7.471913e-04 1.980171e-06 ; 0.372002 7.048569e-02 7.353125e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 103 176 CB_ABeta_13 CA_ABeta_21 1 1.329568e-03 4.138829e-06 ; 0.382115 1.067784e-01 2.016933e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 103 177 CB_ABeta_13 CB_ABeta_21 1 9.895707e-04 2.230663e-06 ; 0.362102 1.097488e-01 2.190572e-03 1.000425e-04 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 103 178 - CB_ABeta_13 O_ABeta_21 1 0.000000e+00 2.072964e-06 ; 0.336034 -2.072964e-06 7.981750e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 103 180 CB_ABeta_13 CA_ABeta_22 1 2.085313e-03 1.438230e-05 ; 0.436291 7.558825e-02 8.473900e-04 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 103 182 CB_ABeta_13 CB_ABeta_22 1 9.524343e-04 3.004382e-06 ; 0.382960 7.548401e-02 8.449375e-04 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 103 183 CB_ABeta_13 CG_ABeta_22 1 6.482952e-04 1.417762e-06 ; 0.360279 7.411094e-02 8.132900e-04 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 103 184 - CB_ABeta_13 N_ABeta_23 1 0.000000e+00 3.804168e-06 ; 0.353472 -3.804168e-06 7.525750e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 103 190 - CB_ABeta_13 O_ABeta_23 1 0.000000e+00 2.043141e-06 ; 0.335628 -2.043141e-06 9.142250e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 103 197 CB_ABeta_13 CA_ABeta_24 1 3.742137e-03 3.278582e-05 ; 0.454040 1.067808e-01 2.017070e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 103 199 CB_ABeta_13 CB_ABeta_24 1 1.975203e-03 7.955922e-06 ; 0.398884 1.225950e-01 3.130912e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 103 200 CB_ABeta_13 CG1_ABeta_24 1 1.045179e-03 2.262881e-06 ; 0.359676 1.206868e-01 2.969132e-03 0.000000e+00 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 103 201 @@ -25129,17 +24666,9 @@ CG2_ABeta_12 O2_ABeta_42 1 3.536828e-04 3.879447e-07 ; 0.321139 8.061171e- CG_ABeta_13 CZ_ABeta_20 1 8.469192e-04 1.304173e-06 ; 0.339820 1.374956e-01 6.089307e-03 1.331575e-04 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 104 173 CG_ABeta_13 CA_ABeta_21 1 7.007232e-04 1.251499e-06 ; 0.348322 9.808500e-02 1.583880e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 104 177 CG_ABeta_13 CB_ABeta_21 1 6.932692e-04 1.115615e-06 ; 0.342322 1.077034e-01 2.069475e-03 1.000625e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 104 178 - CG_ABeta_13 O_ABeta_21 1 0.000000e+00 8.731347e-07 ; 0.312673 -8.731347e-07 6.206000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 104 180 CG_ABeta_13 CA_ABeta_22 1 1.111960e-03 4.366732e-06 ; 0.397202 7.078829e-02 7.415250e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 104 182 CG_ABeta_13 CB_ABeta_22 1 9.348746e-04 2.769205e-06 ; 0.378966 7.890265e-02 9.291875e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 104 183 CG_ABeta_13 CG_ABeta_22 1 8.011894e-04 2.041125e-06 ; 0.369563 7.862140e-02 9.219500e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 104 184 - CG_ABeta_13 OE1_ABeta_22 1 0.000000e+00 6.797605e-07 ; 0.306217 -6.797605e-07 8.989250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 104 186 - CG_ABeta_13 OE2_ABeta_22 1 0.000000e+00 6.797605e-07 ; 0.306217 -6.797605e-07 8.989250e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 104 187 - CG_ABeta_13 N_ABeta_23 1 0.000000e+00 1.560818e-06 ; 0.328180 -1.560818e-06 7.520250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 104 190 - CG_ABeta_13 OD1_ABeta_23 1 0.000000e+00 6.865899e-07 ; 0.306472 -6.865899e-07 8.186000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 104 194 - CG_ABeta_13 OD2_ABeta_23 1 0.000000e+00 6.865899e-07 ; 0.306472 -6.865899e-07 8.186000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 104 195 - CG_ABeta_13 O_ABeta_23 1 0.000000e+00 8.664234e-07 ; 0.312472 -8.664234e-07 6.685750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 104 197 - CG_ABeta_13 N_ABeta_24 1 0.000000e+00 1.572479e-06 ; 0.328384 -1.572479e-06 7.005250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 104 198 CG_ABeta_13 CA_ABeta_24 1 1.244363e-03 5.161422e-06 ; 0.400839 7.500060e-02 8.336575e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 104 199 CG_ABeta_13 CB_ABeta_24 1 1.591874e-03 5.599387e-06 ; 0.389977 1.131402e-01 2.407177e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 104 200 CG_ABeta_13 CG1_ABeta_24 1 8.584348e-04 1.602561e-06 ; 0.350901 1.149582e-01 2.531975e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 104 201 @@ -25309,8 +24838,6 @@ ND1_ABeta_13 CB_ABeta_21 1 5.664202e-04 7.373452e-07 ; 0.330437 1.087794e- ND1_ABeta_13 CA_ABeta_22 1 7.974764e-04 2.100107e-06 ; 0.371610 7.570669e-02 8.501850e-04 0.000000e+00 0.000725 0.000104 9.937288e-06 0.555231 True native_MD 105 182 ND1_ABeta_13 CB_ABeta_22 1 5.613125e-04 9.862364e-07 ; 0.347373 7.986719e-02 9.544425e-04 0.000000e+00 0.000725 0.000104 4.822483e-06 0.522766 True native_MD 105 183 ND1_ABeta_13 CG_ABeta_22 1 7.949603e-04 1.831379e-06 ; 0.363417 8.626858e-02 1.140365e-03 0.000000e+00 0.000725 0.000104 4.822483e-06 0.522766 True native_MD 105 184 -ND1_ABeta_13 N_ABeta_23 1 0.000000e+00 1.237436e-06 ; 0.321892 -1.237436e-06 5.080750e-05 0.000000e+00 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 105 190 -ND1_ABeta_13 N_ABeta_24 1 0.000000e+00 1.199545e-06 ; 0.321059 -1.199545e-06 6.877250e-05 0.000000e+00 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 105 198 ND1_ABeta_13 CB_ABeta_24 1 1.260855e-03 3.731163e-06 ; 0.378905 1.065187e-01 2.002425e-03 0.000000e+00 0.000725 0.000104 9.937288e-06 0.555231 True native_MD 105 200 ND1_ABeta_13 CG1_ABeta_24 1 6.785565e-04 1.160273e-06 ; 0.345803 9.920915e-02 1.634165e-03 0.000000e+00 0.000725 0.000104 3.598319e-06 0.510164 True native_MD 105 201 ND1_ABeta_13 CG2_ABeta_24 1 6.785565e-04 1.160273e-06 ; 0.345803 9.920915e-02 1.634165e-03 0.000000e+00 0.000725 0.000104 3.598319e-06 0.510164 True native_MD 105 202 @@ -26047,7 +25574,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- C_ABeta_13 CE1_ABeta_19 1 1.414801e-03 3.332977e-06 ; 0.364773 1.501406e-01 6.733985e-03 1.000450e-04 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 160 C_ABeta_13 CE2_ABeta_19 1 1.414801e-03 3.332977e-06 ; 0.364773 1.501406e-01 6.733985e-03 1.000450e-04 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 161 C_ABeta_13 CZ_ABeta_19 1 1.520191e-03 4.152319e-06 ; 0.373880 1.391379e-01 4.959280e-03 8.860000e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 162 - C_ABeta_13 N_ABeta_20 1 0.000000e+00 1.574616e-06 ; 0.328421 -1.574616e-06 6.914750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 109 165 C_ABeta_13 CB_ABeta_20 1 1.711148e-03 6.340610e-06 ; 0.393375 1.154474e-01 2.566647e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 109 167 C_ABeta_13 CG_ABeta_20 1 1.323452e-03 4.271805e-06 ; 0.384430 1.025050e-01 1.790987e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 168 C_ABeta_13 CD1_ABeta_20 1 1.146019e-03 2.762980e-06 ; 0.366183 1.188355e-01 2.820175e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 169 @@ -26055,22 +25581,8 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- C_ABeta_13 CE1_ABeta_20 1 1.167389e-03 2.723994e-06 ; 0.364193 1.250734e-01 3.354250e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 171 C_ABeta_13 CE2_ABeta_20 1 1.167389e-03 2.723994e-06 ; 0.364193 1.250734e-01 3.354250e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 172 C_ABeta_13 CZ_ABeta_20 1 1.193025e-03 2.941320e-06 ; 0.367549 1.209753e-01 2.993047e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 173 - C_ABeta_13 O_ABeta_20 1 0.000000e+00 8.418398e-07 ; 0.311723 -8.418398e-07 8.782250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 109 175 C_ABeta_13 CA_ABeta_21 1 1.588778e-03 8.267596e-06 ; 0.416280 7.632857e-02 8.650125e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 177 C_ABeta_13 CB_ABeta_21 1 6.295923e-04 1.137393e-06 ; 0.348986 8.712611e-02 1.167880e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 178 - C_ABeta_13 O_ABeta_21 1 0.000000e+00 1.080938e-06 ; 0.318285 -1.080938e-06 6.187500e-06 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 109 180 - C_ABeta_13 CD_ABeta_22 1 0.000000e+00 2.711094e-06 ; 0.343633 -2.711094e-06 6.963750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 185 - C_ABeta_13 OE1_ABeta_22 1 0.000000e+00 7.075020e-07 ; 0.307240 -7.075020e-07 6.146000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 186 - C_ABeta_13 OE2_ABeta_22 1 0.000000e+00 7.075020e-07 ; 0.307240 -7.075020e-07 6.146000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 187 - C_ABeta_13 C_ABeta_22 1 0.000000e+00 3.018733e-06 ; 0.346725 -3.018733e-06 2.350250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 188 - C_ABeta_13 O_ABeta_22 1 0.000000e+00 8.742232e-07 ; 0.312705 -8.742232e-07 6.131500e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 109 189 - C_ABeta_13 N_ABeta_23 1 0.000000e+00 2.285112e-06 ; 0.338773 -2.285112e-06 9.175000e-07 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 109 190 - C_ABeta_13 CA_ABeta_23 1 0.000000e+00 1.346385e-05 ; 0.392733 -1.346385e-05 7.755500e-05 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 191 - C_ABeta_13 OD1_ABeta_23 1 0.000000e+00 7.079574e-07 ; 0.307256 -7.079574e-07 6.107750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 194 - C_ABeta_13 OD2_ABeta_23 1 0.000000e+00 7.079574e-07 ; 0.307256 -7.079574e-07 6.107750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 195 - C_ABeta_13 C_ABeta_23 1 0.000000e+00 3.360262e-06 ; 0.349836 -3.360262e-06 7.037500e-06 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 196 - C_ABeta_13 O_ABeta_23 1 0.000000e+00 1.287927e-06 ; 0.322967 -1.287927e-06 6.225000e-07 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 109 197 - C_ABeta_13 N_ABeta_24 1 0.000000e+00 1.779372e-06 ; 0.331784 -1.779372e-06 1.989750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 109 198 C_ABeta_13 CB_ABeta_24 1 2.376415e-03 1.424370e-05 ; 0.426203 9.912005e-02 1.630122e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 200 C_ABeta_13 CG1_ABeta_24 1 7.428840e-04 1.416730e-06 ; 0.352150 9.738564e-02 1.553380e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 201 C_ABeta_13 CG2_ABeta_24 1 7.428840e-04 1.416730e-06 ; 0.352150 9.738564e-02 1.553380e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 202 @@ -26079,7 +25591,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- C_ABeta_13 CA_ABeta_26 1 1.317926e-03 5.275269e-06 ; 0.398467 8.231468e-02 1.021650e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 210 C_ABeta_13 CB_ABeta_26 1 9.207941e-04 2.464186e-06 ; 0.372608 8.601845e-02 1.132462e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 109 211 C_ABeta_13 OG_ABeta_26 1 3.267229e-04 3.750253e-07 ; 0.323579 7.116046e-02 7.492375e-04 0.000000e+00 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 109 212 - C_ABeta_13 N_ABeta_27 1 0.000000e+00 1.579318e-06 ; 0.328503 -1.579318e-06 6.719750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 109 215 C_ABeta_13 CA_ABeta_27 1 2.369045e-03 1.399807e-05 ; 0.425189 1.002348e-01 1.681435e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 216 C_ABeta_13 CB_ABeta_27 1 1.327541e-03 3.893771e-06 ; 0.378344 1.131529e-01 2.408022e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 109 217 C_ABeta_13 CG_ABeta_27 1 8.025263e-04 1.642120e-06 ; 0.356307 9.805138e-02 1.582400e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 218 @@ -26102,7 +25613,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- C_ABeta_13 CB_ABeta_30 1 1.623663e-03 4.650590e-06 ; 0.376850 1.417175e-01 5.328037e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 238 C_ABeta_13 C_ABeta_30 1 1.692537e-03 5.250322e-06 ; 0.381893 1.364050e-01 4.596432e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 239 C_ABeta_13 O_ABeta_30 1 4.916036e-04 4.397931e-07 ; 0.310412 1.373794e-01 4.722657e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 109 240 - C_ABeta_13 N_ABeta_31 1 0.000000e+00 1.545191e-06 ; 0.327905 -1.545191e-06 8.270250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 109 241 C_ABeta_13 CA_ABeta_31 1 2.482172e-03 1.996721e-05 ; 0.447625 7.714116e-02 8.847775e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 242 C_ABeta_13 CB_ABeta_31 1 2.653143e-03 1.610687e-05 ; 0.427112 1.092572e-01 2.160837e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 243 C_ABeta_13 CG1_ABeta_31 1 1.361293e-03 4.183107e-06 ; 0.381292 1.107501e-01 2.252415e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 109 244 @@ -26171,9 +25681,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- C_ABeta_13 CD_ABeta_41 1 1.261913e-03 2.570589e-06 ; 0.356041 1.548696e-01 7.680207e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 311 C_ABeta_13 CA_ABeta_42 1 2.805831e-03 1.850499e-05 ; 0.433050 1.063590e-01 1.993552e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 109 315 C_ABeta_13 CB_ABeta_42 1 1.018219e-03 2.228799e-06 ; 0.360334 1.162923e-01 2.627655e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 109 316 - C_ABeta_13 C_ABeta_42 1 0.000000e+00 2.701232e-06 ; 0.343529 -2.701232e-06 7.210500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 109 317 - C_ABeta_13 O1_ABeta_42 1 0.000000e+00 7.179670e-07 ; 0.307616 -7.179670e-07 5.324750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 318 - C_ABeta_13 O2_ABeta_42 1 0.000000e+00 7.179670e-07 ; 0.307616 -7.179670e-07 5.324750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 109 319 O_ABeta_13 O_ABeta_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 110 110 O_ABeta_13 CB_ABeta_14 1 0.000000e+00 2.915877e-06 ; 0.345725 -2.915877e-06 9.999999e-01 9.999127e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 110 113 O_ABeta_13 CG_ABeta_14 1 0.000000e+00 8.336816e-07 ; 0.311470 -8.336816e-07 3.715611e-01 3.671515e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 110 114 @@ -26240,15 +25747,10 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- O_ABeta_13 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 110 180 O_ABeta_13 OE1_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 110 186 O_ABeta_13 OE2_ABeta_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 110 187 - O_ABeta_13 C_ABeta_22 1 0.000000e+00 8.826414e-07 ; 0.312955 -8.826414e-07 5.584750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 110 188 O_ABeta_13 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 110 189 - O_ABeta_13 N_ABeta_23 1 0.000000e+00 6.942422e-07 ; 0.306756 -6.942422e-07 1.722500e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 110 190 - O_ABeta_13 CA_ABeta_23 1 0.000000e+00 4.323035e-06 ; 0.357258 -4.323035e-06 7.124250e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 110 191 O_ABeta_13 OD1_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 110 194 O_ABeta_13 OD2_ABeta_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 110 195 - O_ABeta_13 C_ABeta_23 1 0.000000e+00 9.765011e-07 ; 0.315602 -9.765011e-07 1.971250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 110 196 - O_ABeta_13 O_ABeta_23 1 0.000000e+00 3.497261e-06 ; 0.351003 -3.497261e-06 2.264250e-05 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 110 197 - O_ABeta_13 N_ABeta_24 1 0.000000e+00 5.460909e-07 ; 0.300681 -5.460909e-07 2.925250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 110 198 + O_ABeta_13 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 110 197 O_ABeta_13 CB_ABeta_24 1 6.575144e-04 1.183403e-06 ; 0.348769 9.133091e-02 1.312712e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 110 200 O_ABeta_13 CG1_ABeta_24 1 2.367749e-04 1.869110e-07 ; 0.304007 7.498539e-02 8.333050e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 110 201 O_ABeta_13 CG2_ABeta_24 1 2.367749e-04 1.869110e-07 ; 0.304007 7.498539e-02 8.333050e-04 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 110 202 @@ -26399,47 +25901,19 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- N_ABeta_14 CE1_ABeta_19 1 6.429210e-04 9.761484e-07 ; 0.339021 1.058618e-01 2.456347e-03 1.294350e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 160 N_ABeta_14 CE2_ABeta_19 1 6.429210e-04 9.761484e-07 ; 0.339021 1.058618e-01 2.456347e-03 1.294350e-04 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 161 N_ABeta_14 CZ_ABeta_19 1 7.426414e-04 1.374105e-06 ; 0.350381 1.003410e-01 1.686407e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 162 - N_ABeta_14 C_ABeta_19 1 0.000000e+00 1.895996e-06 ; 0.333544 -1.895996e-06 9.787500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 163 - N_ABeta_14 O_ABeta_19 1 0.000000e+00 5.027501e-07 ; 0.298616 -5.027501e-07 6.698750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 164 - N_ABeta_14 N_ABeta_20 1 0.000000e+00 1.071784e-06 ; 0.318060 -1.071784e-06 1.321000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 165 N_ABeta_14 CB_ABeta_20 1 1.303822e-03 4.782571e-06 ; 0.392712 8.886179e-02 1.225620e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 167 N_ABeta_14 CD1_ABeta_20 1 4.413602e-04 5.469895e-07 ; 0.327741 8.903224e-02 1.231442e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 169 N_ABeta_14 CD2_ABeta_20 1 4.413602e-04 5.469895e-07 ; 0.327741 8.903224e-02 1.231442e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 170 N_ABeta_14 CE1_ABeta_20 1 4.452108e-04 5.555702e-07 ; 0.328117 8.919334e-02 1.236970e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 171 N_ABeta_14 CE2_ABeta_20 1 4.452108e-04 5.555702e-07 ; 0.328117 8.919334e-02 1.236970e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 172 N_ABeta_14 CZ_ABeta_20 1 4.750217e-04 6.318611e-07 ; 0.331628 8.927815e-02 1.239890e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 173 - N_ABeta_14 C_ABeta_20 1 0.000000e+00 1.924886e-06 ; 0.333965 -1.924886e-06 8.210000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 174 - N_ABeta_14 O_ABeta_20 1 0.000000e+00 5.689331e-07 ; 0.301709 -5.689331e-07 1.890250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 175 - N_ABeta_14 N_ABeta_21 1 0.000000e+00 9.786440e-07 ; 0.315659 -9.786440e-07 3.506750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 176 - N_ABeta_14 C_ABeta_21 1 0.000000e+00 2.110144e-06 ; 0.336532 -2.110144e-06 2.660000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 179 - N_ABeta_14 O_ABeta_21 1 0.000000e+00 9.519102e-07 ; 0.314932 -9.519102e-07 1.250000e-08 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 180 - N_ABeta_14 N_ABeta_22 1 0.000000e+00 1.080118e-06 ; 0.318265 -1.080118e-06 1.210500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 181 - N_ABeta_14 CA_ABeta_22 1 0.000000e+00 7.902447e-06 ; 0.375676 -7.902447e-06 6.968500e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 182 - N_ABeta_14 CB_ABeta_22 1 0.000000e+00 3.684371e-06 ; 0.352531 -3.684371e-06 1.014850e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 183 - N_ABeta_14 CD_ABeta_22 1 0.000000e+00 1.713974e-06 ; 0.330750 -1.713974e-06 2.962000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 185 - N_ABeta_14 OE1_ABeta_22 1 0.000000e+00 4.396081e-07 ; 0.295295 -4.396081e-07 3.099250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 186 - N_ABeta_14 OE2_ABeta_22 1 0.000000e+00 4.396081e-07 ; 0.295295 -4.396081e-07 3.099250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 187 - N_ABeta_14 C_ABeta_22 1 0.000000e+00 2.120341e-06 ; 0.336667 -2.120341e-06 2.500000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 188 - N_ABeta_14 O_ABeta_22 1 0.000000e+00 5.856571e-07 ; 0.302438 -5.856571e-07 1.373000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 189 - N_ABeta_14 N_ABeta_23 1 0.000000e+00 1.553184e-06 ; 0.328046 -1.553184e-06 8.500000e-08 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 190 - N_ABeta_14 CA_ABeta_23 1 0.000000e+00 8.366917e-06 ; 0.377468 -8.366917e-06 3.970250e-05 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 191 - N_ABeta_14 CG_ABeta_23 1 0.000000e+00 1.633070e-06 ; 0.329420 -1.633070e-06 4.845500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 193 - N_ABeta_14 OD1_ABeta_23 1 0.000000e+00 4.281559e-07 ; 0.294646 -4.281559e-07 4.061750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 194 - N_ABeta_14 OD2_ABeta_23 1 0.000000e+00 4.281559e-07 ; 0.294646 -4.281559e-07 4.061750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 195 - N_ABeta_14 C_ABeta_23 1 0.000000e+00 2.051406e-06 ; 0.335741 -2.051406e-06 3.802500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 196 - N_ABeta_14 O_ABeta_23 1 0.000000e+00 7.346877e-07 ; 0.308207 -7.346877e-07 7.950000e-07 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 197 - N_ABeta_14 N_ABeta_24 1 0.000000e+00 1.216354e-06 ; 0.321431 -1.216354e-06 2.902500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 198 N_ABeta_14 CB_ABeta_24 1 1.869029e-03 1.104666e-05 ; 0.425209 7.905716e-02 9.331875e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 200 N_ABeta_14 CG1_ABeta_24 1 7.705198e-04 1.736449e-06 ; 0.362087 8.547630e-02 1.115520e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 201 N_ABeta_14 CG2_ABeta_24 1 7.705198e-04 1.736449e-06 ; 0.362087 8.547630e-02 1.115520e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 202 N_ABeta_14 O_ABeta_24 1 1.885188e-04 1.158099e-07 ; 0.291563 7.671907e-02 8.744550e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 204 - N_ABeta_14 N_ABeta_25 1 0.000000e+00 9.656130e-07 ; 0.315307 -9.656130e-07 4.020000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 205 N_ABeta_14 CA_ABeta_25 1 9.817982e-04 2.820311e-06 ; 0.377033 8.544517e-02 1.114555e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 206 - N_ABeta_14 N_ABeta_26 1 0.000000e+00 9.829212e-07 ; 0.315774 -9.829212e-07 3.353000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 209 N_ABeta_14 CA_ABeta_26 1 1.263423e-03 5.478777e-06 ; 0.403821 7.283731e-02 7.849950e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 210 N_ABeta_14 CB_ABeta_26 1 9.685666e-04 3.242891e-06 ; 0.386783 7.232138e-02 7.738150e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 211 - N_ABeta_14 C_ABeta_26 1 0.000000e+00 1.575480e-06 ; 0.328436 -1.575480e-06 6.878500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 213 - N_ABeta_14 N_ABeta_27 1 0.000000e+00 1.159996e-06 ; 0.320163 -1.159996e-06 5.240000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 215 N_ABeta_14 CB_ABeta_27 1 1.056406e-03 3.302233e-06 ; 0.382381 8.448781e-02 1.085280e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 217 N_ABeta_14 ND2_ABeta_27 1 4.534679e-04 5.678497e-07 ; 0.328308 9.053148e-02 1.283857e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 111 220 N_ABeta_14 CA_ABeta_28 1 1.650836e-03 7.563625e-06 ; 0.407541 9.007781e-02 1.267765e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 224 @@ -26451,13 +25925,10 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- N_ABeta_14 CB_ABeta_30 1 1.226346e-03 2.901954e-06 ; 0.365045 1.295614e-01 3.800030e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 238 N_ABeta_14 C_ABeta_30 1 1.247922e-03 4.954595e-06 ; 0.397927 7.857905e-02 9.208650e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 239 N_ABeta_14 O_ABeta_30 1 5.345489e-04 7.142578e-07 ; 0.331878 1.000138e-01 1.671135e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 111 240 - N_ABeta_14 N_ABeta_31 1 0.000000e+00 1.229931e-06 ; 0.321729 -1.229931e-06 2.517500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 241 N_ABeta_14 CB_ABeta_31 1 1.619050e-03 8.744108e-06 ; 0.418867 7.494544e-02 8.323800e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 243 N_ABeta_14 CG1_ABeta_31 1 9.169312e-04 2.807455e-06 ; 0.381062 7.486877e-02 8.306075e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 244 N_ABeta_14 CG2_ABeta_31 1 7.207448e-04 1.413242e-06 ; 0.353785 9.189387e-02 1.333420e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 245 N_ABeta_14 CD_ABeta_31 1 7.932468e-04 1.633239e-06 ; 0.356676 9.631785e-02 1.507942e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 246 - N_ABeta_14 C_ABeta_31 1 0.000000e+00 1.522011e-06 ; 0.327493 -1.522011e-06 9.522750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 247 - N_ABeta_14 N_ABeta_32 1 0.000000e+00 1.067064e-06 ; 0.317943 -1.067064e-06 1.388000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 249 N_ABeta_14 CA_ABeta_32 1 2.455254e-03 1.619946e-05 ; 0.433079 9.303197e-02 1.376287e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 250 N_ABeta_14 CB_ABeta_32 1 2.100268e-03 8.944862e-06 ; 0.402609 1.232865e-01 3.191687e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 251 N_ABeta_14 CG1_ABeta_32 1 1.094623e-03 2.618140e-06 ; 0.365697 1.144132e-01 2.493897e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 252 @@ -26500,17 +25971,12 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- N_ABeta_14 CB_ABeta_40 1 2.755076e-03 1.512365e-05 ; 0.420004 1.254731e-01 3.391735e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 301 N_ABeta_14 CG1_ABeta_40 1 8.640749e-04 1.485368e-06 ; 0.346110 1.256634e-01 3.409730e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 302 N_ABeta_14 CG2_ABeta_40 1 8.640749e-04 1.485368e-06 ; 0.346110 1.256634e-01 3.409730e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 303 - N_ABeta_14 N_ABeta_41 1 0.000000e+00 9.271174e-07 ; 0.314240 -9.271174e-07 6.018250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 306 N_ABeta_14 CA_ABeta_41 1 1.546488e-03 7.764994e-06 ; 0.413808 7.700023e-02 8.813175e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 307 N_ABeta_14 CB_ABeta_41 1 2.140990e-03 1.001625e-05 ; 0.408961 1.144101e-01 2.493685e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 111 308 N_ABeta_14 CG1_ABeta_41 1 1.256467e-03 3.565084e-06 ; 0.376259 1.107063e-01 2.249675e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 111 309 N_ABeta_14 CG2_ABeta_41 1 9.870021e-04 2.109568e-06 ; 0.358905 1.154470e-01 2.566617e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 310 N_ABeta_14 CD_ABeta_41 1 1.084995e-03 2.206815e-06 ; 0.355951 1.333613e-01 4.223460e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 311 - N_ABeta_14 N_ABeta_42 1 0.000000e+00 9.040554e-07 ; 0.313581 -9.040554e-07 7.664000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 111 314 N_ABeta_14 CB_ABeta_42 1 6.977229e-04 1.358660e-06 ; 0.353377 8.957671e-02 1.250225e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 111 316 - N_ABeta_14 C_ABeta_42 1 0.000000e+00 1.685603e-06 ; 0.330291 -1.685603e-06 3.520000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 111 317 - N_ABeta_14 O1_ABeta_42 1 0.000000e+00 4.386724e-07 ; 0.295242 -4.386724e-07 3.168500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 318 - N_ABeta_14 O2_ABeta_42 1 0.000000e+00 4.386724e-07 ; 0.295242 -4.386724e-07 3.168500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 111 319 CA_ABeta_14 CE1_ABeta_14 1 0.000000e+00 1.052680e-05 ; 0.384761 -1.052680e-05 1.000000e+00 1.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 112 117 CA_ABeta_14 NE2_ABeta_14 1 0.000000e+00 1.240576e-05 ; 0.390063 -1.240576e-05 1.000000e+00 9.999946e-01 0.000725 0.000104 9.937288e-06 0.555231 True native_MD 112 118 CA_ABeta_14 CB_ABeta_15 1 0.000000e+00 3.852950e-05 ; 0.428696 -3.852950e-05 9.999991e-01 9.999962e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 112 123 @@ -26565,7 +26031,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- CA_ABeta_14 CZ_ABeta_20 1 2.255823e-03 8.327021e-06 ; 0.393125 1.527779e-01 7.246297e-03 6.825000e-07 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 112 173 CA_ABeta_14 CA_ABeta_21 1 5.844845e-03 6.976651e-05 ; 0.478056 1.224162e-01 3.115385e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 112 177 CA_ABeta_14 CB_ABeta_21 1 1.578491e-03 4.781114e-06 ; 0.380377 1.302852e-01 3.877270e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 112 178 - CA_ABeta_14 O_ABeta_21 1 0.000000e+00 4.652354e-06 ; 0.359451 -4.652354e-06 3.442000e-05 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 112 180 CA_ABeta_14 N_ABeta_22 1 1.610031e-03 8.758395e-06 ; 0.419371 7.399189e-02 8.106025e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 112 181 CA_ABeta_14 CA_ABeta_22 1 3.652565e-03 3.845517e-05 ; 0.468158 8.673238e-02 1.155165e-03 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 112 182 CA_ABeta_14 CB_ABeta_22 1 1.797039e-03 9.094709e-06 ; 0.414354 8.877003e-02 1.222497e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 112 183 @@ -26742,7 +26207,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- CB_ABeta_14 CZ_ABeta_20 1 8.851557e-04 1.621154e-06 ; 0.349785 1.208245e-01 8.628320e-03 2.999300e-04 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 113 173 CB_ABeta_14 CA_ABeta_21 1 2.681060e-03 1.780160e-05 ; 0.433536 1.009471e-01 1.715067e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 113 177 CB_ABeta_14 CB_ABeta_21 1 1.384175e-03 4.068035e-06 ; 0.378471 1.177436e-01 2.735850e-03 1.000650e-04 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 113 178 - CB_ABeta_14 O_ABeta_21 1 0.000000e+00 2.503131e-06 ; 0.341356 -2.503131e-06 1.126500e-05 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 113 180 CB_ABeta_14 CA_ABeta_22 1 2.232272e-03 1.457657e-05 ; 0.432333 8.546314e-02 1.115112e-03 0.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 113 182 CB_ABeta_14 CB_ABeta_22 1 1.264888e-03 4.596288e-06 ; 0.392096 8.702357e-02 1.164555e-03 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 113 183 CB_ABeta_14 CG_ABeta_22 1 7.079729e-04 1.465878e-06 ; 0.357010 8.548216e-02 1.115702e-03 0.000000e+00 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 113 184 @@ -26920,11 +26384,8 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- CG_ABeta_14 CZ_ABeta_20 1 7.299780e-04 1.048837e-06 ; 0.335918 1.270140e-01 6.832235e-03 1.999500e-04 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 114 173 CG_ABeta_14 CA_ABeta_21 1 1.593172e-03 6.429877e-06 ; 0.399016 9.868761e-02 1.610640e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 114 177 CG_ABeta_14 CB_ABeta_21 1 1.053813e-03 2.329251e-06 ; 0.360918 1.191930e-01 2.848345e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 114 178 - CG_ABeta_14 O_ABeta_21 1 0.000000e+00 9.612477e-07 ; 0.315188 -9.612477e-07 2.334750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 114 180 CG_ABeta_14 CA_ABeta_22 1 1.229705e-03 5.386007e-06 ; 0.404493 7.019001e-02 7.292925e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 114 182 CG_ABeta_14 CG_ABeta_22 1 1.032074e-03 3.386006e-06 ; 0.385475 7.864549e-02 9.225675e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 114 184 - CG_ABeta_14 OE1_ABeta_22 1 0.000000e+00 6.874100e-07 ; 0.306503 -6.874100e-07 8.094500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 114 186 - CG_ABeta_14 OE2_ABeta_22 1 0.000000e+00 6.874100e-07 ; 0.306503 -6.874100e-07 8.094500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 114 187 CG_ABeta_14 CA_ABeta_23 1 1.099016e-03 3.770431e-06 ; 0.388357 8.008613e-02 9.602700e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 114 191 CG_ABeta_14 CB_ABeta_23 1 9.404143e-04 2.494928e-06 ; 0.372069 8.861768e-02 1.217330e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 114 192 CG_ABeta_14 CA_ABeta_24 1 1.389812e-03 5.326273e-06 ; 0.395589 9.066272e-02 1.288550e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 114 199 @@ -27033,8 +26494,6 @@ NE2_ABeta_13 O2_ABeta_42 1 7.932461e-05 1.898097e-08 ; 0.249164 8.287766e- CG_ABeta_14 N_ABeta_42 1 5.569816e-04 1.052852e-06 ; 0.351631 7.366383e-02 8.032425e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 114 314 CG_ABeta_14 CA_ABeta_42 1 1.611945e-03 5.677607e-06 ; 0.390064 1.144130e-01 2.493882e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 114 315 CG_ABeta_14 CB_ABeta_42 1 8.939147e-04 1.694457e-06 ; 0.351795 1.178967e-01 2.747517e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 114 316 - CG_ABeta_14 O1_ABeta_42 1 0.000000e+00 6.797484e-07 ; 0.306217 -6.797484e-07 8.990750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 114 318 - CG_ABeta_14 O2_ABeta_42 1 0.000000e+00 6.797484e-07 ; 0.306217 -6.797484e-07 8.990750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 114 319 ND1_ABeta_14 C_ABeta_14 1 0.000000e+00 2.871208e-06 ; 0.345280 -2.871208e-06 8.794093e-01 7.992234e-01 0.000725 0.000104 1.978471e-06 0.485358 True native_MD 115 119 ND1_ABeta_14 O_ABeta_14 1 0.000000e+00 2.650216e-06 ; 0.342984 -2.650216e-06 2.180498e-01 2.508474e-01 0.000725 0.000104 6.296088e-07 0.441188 True native_MD 115 120 ND1_ABeta_14 N_ABeta_15 1 0.000000e+00 5.925438e-07 ; 0.302733 -5.925438e-07 3.597787e-01 3.195538e-01 0.000725 0.000104 1.148258e-06 0.463843 True native_MD 115 121 @@ -27829,7 +27288,6 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- C_ABeta_14 CZ_ABeta_19 1 1.529206e-03 4.029392e-06 ; 0.371646 1.450884e-01 5.851518e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 162 C_ABeta_14 C_ABeta_19 1 2.839240e-03 1.574062e-05 ; 0.420698 1.280331e-01 3.641947e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 163 C_ABeta_14 O_ABeta_19 1 1.172898e-03 2.278297e-06 ; 0.353231 1.509558e-01 6.888352e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 119 164 - C_ABeta_14 N_ABeta_20 1 0.000000e+00 1.967438e-06 ; 0.334574 -1.967438e-06 6.337500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 119 165 C_ABeta_14 CA_ABeta_20 1 3.230471e-03 2.526108e-05 ; 0.445517 1.032808e-01 1.830037e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 166 C_ABeta_14 CB_ABeta_20 1 1.544048e-03 4.213265e-06 ; 0.373818 1.414630e-01 5.290457e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 119 167 C_ABeta_14 CG_ABeta_20 1 1.422017e-03 4.250764e-06 ; 0.379542 1.189276e-01 2.827405e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 168 @@ -27838,23 +27296,15 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- C_ABeta_14 CE1_ABeta_20 1 1.093303e-03 2.573822e-06 ; 0.364731 1.161028e-01 2.613842e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 171 C_ABeta_14 CE2_ABeta_20 1 1.093303e-03 2.573822e-06 ; 0.364731 1.161028e-01 2.613842e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 172 C_ABeta_14 CZ_ABeta_20 1 1.097029e-03 2.661550e-06 ; 0.366567 1.130424e-01 2.400635e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 173 - C_ABeta_14 O_ABeta_20 1 0.000000e+00 8.300978e-07 ; 0.311359 -8.300978e-07 1.000425e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 119 175 C_ABeta_14 CA_ABeta_21 1 2.861164e-03 1.673191e-05 ; 0.424457 1.223150e-01 3.106632e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 177 C_ABeta_14 CB_ABeta_21 1 1.038253e-03 1.947038e-06 ; 0.351166 1.384113e-01 4.860110e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 119 178 - C_ABeta_14 O_ABeta_21 1 0.000000e+00 8.530661e-07 ; 0.312068 -8.530661e-07 7.753750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 119 180 C_ABeta_14 CA_ABeta_22 1 1.695860e-03 9.381245e-06 ; 0.420544 7.664073e-02 8.725525e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 182 C_ABeta_14 CB_ABeta_22 1 1.455146e-03 7.391810e-06 ; 0.414611 7.161471e-02 7.587600e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 119 183 - C_ABeta_14 OD1_ABeta_23 1 0.000000e+00 6.787070e-07 ; 0.306178 -6.787070e-07 9.120000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 119 194 - C_ABeta_14 OD2_ABeta_23 1 0.000000e+00 6.787070e-07 ; 0.306178 -6.787070e-07 9.120000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 119 195 - C_ABeta_14 C_ABeta_23 1 0.000000e+00 2.777233e-06 ; 0.344324 -2.777233e-06 5.513500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 196 - C_ABeta_14 O_ABeta_23 1 0.000000e+00 1.112800e-06 ; 0.319057 -1.112800e-06 4.345000e-06 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 119 197 - C_ABeta_14 N_ABeta_24 1 0.000000e+00 1.517701e-06 ; 0.327415 -1.517701e-06 9.775750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 119 198 C_ABeta_14 CA_ABeta_24 1 2.687576e-03 2.224660e-05 ; 0.449763 8.117045e-02 9.896600e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 199 C_ABeta_14 CB_ABeta_24 1 2.097272e-03 9.328331e-06 ; 0.405532 1.178815e-01 2.746355e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 200 C_ABeta_14 CG1_ABeta_24 1 1.056223e-03 2.514097e-06 ; 0.365402 1.109352e-01 2.264037e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 119 201 C_ABeta_14 CG2_ABeta_24 1 1.056223e-03 2.514097e-06 ; 0.365402 1.109352e-01 2.264037e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 119 202 C_ABeta_14 CA_ABeta_25 1 1.402649e-03 5.529150e-06 ; 0.397452 8.895690e-02 1.228865e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 119 206 - C_ABeta_14 N_ABeta_26 1 0.000000e+00 1.741470e-06 ; 0.331189 -1.741470e-06 2.505750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 119 209 C_ABeta_14 CA_ABeta_26 1 2.001335e-03 9.701867e-06 ; 0.411392 1.032106e-01 1.826465e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 210 C_ABeta_14 CB_ABeta_26 1 1.240652e-03 3.535942e-06 ; 0.376538 1.088265e-01 2.135115e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 119 211 C_ABeta_14 OG_ABeta_26 1 4.659066e-04 5.121040e-07 ; 0.321250 1.059692e-01 1.972062e-03 0.000000e+00 0.000725 0.000104 1.141961e-06 0.463631 True native_MD 119 212 @@ -27940,9 +27390,6 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- C_ABeta_14 CD_ABeta_41 1 1.284989e-03 2.493651e-06 ; 0.353175 1.655401e-01 1.033273e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 119 311 C_ABeta_14 CA_ABeta_42 1 1.866895e-03 8.459177e-06 ; 0.406788 1.030034e-01 1.815975e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 119 315 C_ABeta_14 CB_ABeta_42 1 8.514011e-04 1.659219e-06 ; 0.353423 1.092207e-01 2.158642e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 119 316 - C_ABeta_14 C_ABeta_42 1 0.000000e+00 2.647575e-06 ; 0.342955 -2.647575e-06 8.714500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 119 317 - C_ABeta_14 O1_ABeta_42 1 0.000000e+00 7.425284e-07 ; 0.308479 -7.425284e-07 3.802750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 119 318 - C_ABeta_14 O2_ABeta_42 1 0.000000e+00 7.425284e-07 ; 0.308479 -7.425284e-07 3.802750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 119 319 O_ABeta_14 O_ABeta_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 120 120 O_ABeta_14 CB_ABeta_15 1 0.000000e+00 3.594633e-06 ; 0.351807 -3.594633e-06 1.000000e+00 9.999669e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 120 123 O_ABeta_14 CG_ABeta_15 1 0.000000e+00 5.402619e-06 ; 0.363957 -5.402619e-06 5.386582e-01 6.316745e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 120 124 @@ -27986,7 +27433,6 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- O_ABeta_14 CZ_ABeta_19 1 3.393463e-04 2.505091e-07 ; 0.300628 1.149219e-01 7.402620e-03 3.032150e-04 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 120 162 O_ABeta_14 C_ABeta_19 1 1.278406e-03 2.464885e-06 ; 0.352794 1.657604e-01 1.039620e-02 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 120 163 O_ABeta_14 O_ABeta_19 1 6.696083e-04 5.875564e-07 ; 0.309413 1.907797e-01 2.084358e-02 2.050000e-06 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 120 164 - O_ABeta_14 N_ABeta_20 1 0.000000e+00 5.082560e-07 ; 0.298887 -5.082560e-07 6.029500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 120 165 O_ABeta_14 CA_ABeta_20 1 8.168296e-04 1.565307e-06 ; 0.352434 1.065622e-01 2.004847e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 120 166 O_ABeta_14 CB_ABeta_20 1 4.791984e-04 4.152109e-07 ; 0.308763 1.382617e-01 4.839935e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 120 167 O_ABeta_14 CG_ABeta_20 1 5.393722e-04 6.311130e-07 ; 0.324616 1.152418e-01 2.552017e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 120 168 @@ -28018,7 +27464,6 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- O_ABeta_14 O_ABeta_24 1 2.813614e-04 2.248476e-07 ; 0.304629 8.801990e-02 1.197265e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 120 204 O_ABeta_14 CA_ABeta_25 1 3.388241e-04 3.117074e-07 ; 0.311862 9.207495e-02 1.340150e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 120 206 O_ABeta_14 O_ABeta_25 1 3.358170e-04 2.800868e-07 ; 0.306807 1.006590e-01 1.701385e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 120 208 - O_ABeta_14 N_ABeta_26 1 0.000000e+00 4.892840e-07 ; 0.297941 -4.892840e-07 8.665500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 120 209 O_ABeta_14 CA_ABeta_26 1 3.152147e-04 2.917415e-07 ; 0.312175 8.514412e-02 1.105265e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 120 210 O_ABeta_14 CB_ABeta_26 1 2.508509e-04 1.718584e-07 ; 0.296911 9.153781e-02 1.320285e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 120 211 O_ABeta_14 OG_ABeta_26 1 7.263965e-05 1.559763e-08 ; 0.244708 8.457245e-02 1.087837e-03 0.000000e+00 0.000725 0.000104 3.634061e-07 0.421438 True native_MD 120 212 @@ -28145,41 +27590,22 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- N_ABeta_15 CE2_ABeta_19 1 7.915429e-04 1.256631e-06 ; 0.341551 1.246469e-01 3.314712e-03 3.215000e-05 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 161 N_ABeta_15 CZ_ABeta_19 1 7.953350e-04 1.418385e-06 ; 0.348236 1.114926e-01 2.299395e-03 8.147500e-05 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 162 N_ABeta_15 O_ABeta_19 1 1.971446e-04 6.991961e-08 ; 0.266054 1.389666e-01 4.935727e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 164 - N_ABeta_15 N_ABeta_20 1 0.000000e+00 1.070155e-06 ; 0.318020 -1.070155e-06 1.343750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 165 N_ABeta_15 CB_ABeta_20 1 1.718666e-03 6.748940e-06 ; 0.397198 1.094176e-01 2.170495e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 167 N_ABeta_15 CD1_ABeta_20 1 4.145347e-04 5.697205e-07 ; 0.333439 7.540495e-02 8.430825e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 169 N_ABeta_15 CD2_ABeta_20 1 4.145347e-04 5.697205e-07 ; 0.333439 7.540495e-02 8.430825e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 170 N_ABeta_15 CE1_ABeta_20 1 5.369966e-04 8.253498e-07 ; 0.339712 8.734641e-02 1.175055e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 171 N_ABeta_15 CE2_ABeta_20 1 5.369966e-04 8.253498e-07 ; 0.339712 8.734641e-02 1.175055e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 172 N_ABeta_15 CZ_ABeta_20 1 5.810546e-04 1.048662e-06 ; 0.348929 8.048932e-02 9.710950e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 173 - N_ABeta_15 O_ABeta_20 1 0.000000e+00 5.057305e-07 ; 0.298763 -5.057305e-07 6.327750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 175 N_ABeta_15 CA_ABeta_21 1 2.602146e-03 1.634069e-05 ; 0.429526 1.035936e-01 1.846020e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 177 N_ABeta_15 CB_ABeta_21 1 9.211828e-04 1.674543e-06 ; 0.349348 1.266880e-01 3.508257e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 178 - N_ABeta_15 C_ABeta_21 1 0.000000e+00 2.086580e-06 ; 0.336217 -2.086580e-06 3.070000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 179 - N_ABeta_15 O_ABeta_21 1 0.000000e+00 5.756962e-07 ; 0.302006 -5.756962e-07 1.661000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 180 - N_ABeta_15 N_ABeta_22 1 0.000000e+00 1.018468e-06 ; 0.316710 -1.018468e-06 2.310000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 181 - N_ABeta_15 CB_ABeta_22 1 0.000000e+00 3.926148e-06 ; 0.354403 -3.926148e-06 5.550500e-05 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 183 - N_ABeta_15 C_ABeta_22 1 0.000000e+00 1.778302e-06 ; 0.331767 -1.778302e-06 2.002750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 188 - N_ABeta_15 O_ABeta_22 1 0.000000e+00 5.285937e-07 ; 0.299866 -5.285937e-07 4.087250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 189 - N_ABeta_15 N_ABeta_23 1 0.000000e+00 1.093325e-06 ; 0.318588 -1.093325e-06 1.054000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 190 - N_ABeta_15 CG_ABeta_23 1 0.000000e+00 1.539867e-06 ; 0.327811 -1.539867e-06 8.542500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 193 - N_ABeta_15 OD1_ABeta_23 1 0.000000e+00 4.052171e-07 ; 0.293297 -4.052171e-07 6.982000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 121 194 - N_ABeta_15 OD2_ABeta_23 1 0.000000e+00 4.052171e-07 ; 0.293297 -4.052171e-07 6.982000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 121 195 - N_ABeta_15 C_ABeta_23 1 0.000000e+00 2.453198e-06 ; 0.340783 -2.453198e-06 3.300000e-07 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 196 - N_ABeta_15 O_ABeta_23 1 0.000000e+00 7.013032e-07 ; 0.307014 -7.013032e-07 1.505000e-06 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 197 - N_ABeta_15 N_ABeta_24 1 0.000000e+00 1.265858e-06 ; 0.322502 -1.265858e-06 1.727500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 198 N_ABeta_15 CB_ABeta_24 1 2.438643e-03 1.530289e-05 ; 0.429475 9.715451e-02 1.543430e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 200 N_ABeta_15 CG1_ABeta_24 1 7.556831e-04 1.588522e-06 ; 0.357911 8.987239e-02 1.260545e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 201 N_ABeta_15 CG2_ABeta_24 1 7.556831e-04 1.588522e-06 ; 0.357911 8.987239e-02 1.260545e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 202 - N_ABeta_15 N_ABeta_25 1 0.000000e+00 1.025594e-06 ; 0.316894 -1.025594e-06 2.143750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 205 N_ABeta_15 CA_ABeta_25 1 1.040391e-03 3.511868e-06 ; 0.387308 7.705396e-02 8.826350e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 206 - N_ABeta_15 N_ABeta_26 1 0.000000e+00 9.319830e-07 ; 0.314377 -9.319830e-07 5.719000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 209 N_ABeta_15 CA_ABeta_26 1 1.579589e-03 7.251920e-06 ; 0.407679 8.601521e-02 1.132360e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 210 N_ABeta_15 CB_ABeta_26 1 1.203993e-03 3.629250e-06 ; 0.380072 9.985531e-02 1.663788e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 211 N_ABeta_15 OG_ABeta_26 1 1.773353e-04 8.023605e-08 ; 0.277074 9.798533e-02 1.579497e-03 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 121 212 - N_ABeta_15 N_ABeta_27 1 0.000000e+00 1.006692e-06 ; 0.316404 -1.006692e-06 2.613500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 215 N_ABeta_15 ND2_ABeta_27 1 4.503409e-04 5.811914e-07 ; 0.329961 8.723758e-02 1.171505e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 121 220 - N_ABeta_15 N_ABeta_28 1 0.000000e+00 9.458559e-07 ; 0.314764 -9.458559e-07 4.945000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 223 N_ABeta_15 CA_ABeta_28 1 2.175462e-03 1.216077e-05 ; 0.421277 9.729306e-02 1.549387e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 224 N_ABeta_15 C_ABeta_28 1 6.603714e-04 1.139903e-06 ; 0.346348 9.564201e-02 1.479872e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 230 N_ABeta_15 O_ABeta_28 1 9.264165e-05 2.185548e-08 ; 0.248576 9.817305e-02 1.587762e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 121 231 @@ -28187,13 +27613,10 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- N_ABeta_15 C_ABeta_29 1 8.960979e-04 2.198525e-06 ; 0.367251 9.131025e-02 1.311958e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 234 N_ABeta_15 CA_ABeta_30 1 1.553274e-03 6.740874e-06 ; 0.403873 8.947871e-02 1.246823e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 237 N_ABeta_15 CB_ABeta_30 1 6.670602e-04 1.336231e-06 ; 0.355047 8.325082e-02 1.048590e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 238 - N_ABeta_15 N_ABeta_31 1 0.000000e+00 9.247223e-07 ; 0.314172 -9.247223e-07 6.171250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 241 N_ABeta_15 CB_ABeta_31 1 1.438623e-03 6.502525e-06 ; 0.406620 7.957043e-02 9.466000e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 243 N_ABeta_15 CG1_ABeta_31 1 1.093654e-03 3.302820e-06 ; 0.380190 9.053465e-02 1.283970e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 244 N_ABeta_15 CG2_ABeta_31 1 8.235129e-04 1.872015e-06 ; 0.362610 9.056732e-02 1.285137e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 245 N_ABeta_15 CD_ABeta_31 1 7.651667e-04 1.319960e-06 ; 0.346312 1.108897e-01 2.261175e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 246 - N_ABeta_15 C_ABeta_31 1 0.000000e+00 1.549123e-06 ; 0.327975 -1.549123e-06 8.074750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 247 - N_ABeta_15 N_ABeta_32 1 0.000000e+00 9.414451e-07 ; 0.314642 -9.414451e-07 5.179000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 121 249 N_ABeta_15 CA_ABeta_32 1 1.958776e-03 9.223718e-06 ; 0.409405 1.039928e-01 1.866625e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 250 N_ABeta_15 CB_ABeta_32 1 2.095556e-03 8.853935e-06 ; 0.402074 1.239944e-01 3.255127e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 251 N_ABeta_15 CG1_ABeta_32 1 1.138523e-03 2.777724e-06 ; 0.366909 1.166633e-01 2.654895e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 121 252 @@ -28253,9 +27676,6 @@ NE2_ABeta_14 O2_ABeta_42 1 7.802318e-05 1.884084e-08 ; 0.249543 8.077688e- N_ABeta_15 CD_ABeta_41 1 1.040720e-03 1.746245e-06 ; 0.344716 1.550611e-01 7.721212e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 311 N_ABeta_15 CA_ABeta_42 1 1.410767e-03 5.626462e-06 ; 0.398226 8.843314e-02 1.211100e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 121 315 N_ABeta_15 CB_ABeta_42 1 7.702405e-04 1.555879e-06 ; 0.355543 9.532723e-02 1.466977e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 121 316 - N_ABeta_15 C_ABeta_42 1 0.000000e+00 1.679327e-06 ; 0.330188 -1.679327e-06 3.657000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 121 317 - N_ABeta_15 O1_ABeta_42 1 0.000000e+00 4.481179e-07 ; 0.295767 -4.481179e-07 2.535000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 121 318 - N_ABeta_15 O2_ABeta_42 1 0.000000e+00 4.481179e-07 ; 0.295767 -4.481179e-07 2.535000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 121 319 CA_ABeta_15 OE1_ABeta_15 1 0.000000e+00 2.416523e-06 ; 0.340355 -2.416523e-06 9.992952e-01 9.940801e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 122 126 CA_ABeta_15 NE2_ABeta_15 1 0.000000e+00 5.077156e-06 ; 0.362078 -5.077156e-06 1.000000e+00 9.999926e-01 0.000725 0.000104 1.304580e-05 0.567968 True native_MD 122 127 CA_ABeta_15 CB_ABeta_16 1 0.000000e+00 3.648976e-05 ; 0.426757 -3.648976e-05 1.000000e+00 9.999900e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 122 132 @@ -29423,9 +28843,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- C_ABeta_15 O_ABeta_21 1 3.588301e-04 4.272731e-07 ; 0.325564 7.533770e-02 8.415075e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 128 180 C_ABeta_15 CG_ABeta_22 1 1.492532e-03 7.903887e-06 ; 0.417497 7.046061e-02 7.348000e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 128 184 C_ABeta_15 CD_ABeta_22 1 1.211674e-03 4.559823e-06 ; 0.394391 8.049395e-02 9.712200e-04 9.631250e-05 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 128 185 - C_ABeta_15 C_ABeta_22 1 0.000000e+00 2.612727e-06 ; 0.342577 -2.612727e-06 9.855500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 128 188 - C_ABeta_15 N_ABeta_23 1 0.000000e+00 1.688857e-06 ; 0.330344 -1.688857e-06 3.451000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 128 190 - C_ABeta_15 N_ABeta_24 1 0.000000e+00 1.586793e-06 ; 0.328632 -1.586793e-06 6.421000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 128 198 C_ABeta_15 CA_ABeta_24 1 1.769245e-03 9.260502e-06 ; 0.416685 8.450477e-02 1.085792e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 128 199 C_ABeta_15 CB_ABeta_24 1 3.146796e-03 2.101328e-05 ; 0.433948 1.178103e-01 2.740927e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 128 200 C_ABeta_15 CG1_ABeta_24 1 1.175794e-03 2.826086e-06 ; 0.365995 1.222974e-01 3.105110e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 128 201 @@ -29464,7 +28881,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- C_ABeta_15 CD_ABeta_31 1 1.394495e-03 3.319178e-06 ; 0.365400 1.464682e-01 6.080365e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 128 246 C_ABeta_15 C_ABeta_31 1 1.422928e-03 6.659875e-06 ; 0.408991 7.600456e-02 8.572550e-04 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 128 247 C_ABeta_15 O_ABeta_31 1 3.686777e-04 3.975084e-07 ; 0.320221 8.548452e-02 1.115775e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 128 248 - C_ABeta_15 N_ABeta_32 1 0.000000e+00 1.732782e-06 ; 0.331051 -1.732782e-06 2.641750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 128 249 C_ABeta_15 CA_ABeta_32 1 3.025050e-03 2.275987e-05 ; 0.442663 1.005160e-01 1.694635e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 128 250 C_ABeta_15 CB_ABeta_32 1 3.285070e-03 2.226590e-05 ; 0.435027 1.211683e-01 3.009145e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 128 251 C_ABeta_15 CG1_ABeta_32 1 2.114334e-03 8.688378e-06 ; 0.400216 1.286318e-01 3.703077e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 128 252 @@ -29530,8 +28946,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- C_ABeta_15 N_ABeta_42 1 8.470773e-04 1.762318e-06 ; 0.357295 1.017893e-01 1.755697e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 128 314 C_ABeta_15 CA_ABeta_42 1 3.298103e-03 2.087686e-05 ; 0.430097 1.302577e-01 3.874310e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 128 315 C_ABeta_15 CB_ABeta_42 1 1.169250e-03 2.629239e-06 ; 0.361954 1.299944e-01 3.846055e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 128 316 - C_ABeta_15 O1_ABeta_42 1 0.000000e+00 6.752025e-07 ; 0.306046 -6.752025e-07 9.568750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 128 318 - C_ABeta_15 O2_ABeta_42 1 0.000000e+00 6.752025e-07 ; 0.306046 -6.752025e-07 9.568750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 128 319 O_ABeta_15 O_ABeta_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 129 129 O_ABeta_15 CB_ABeta_16 1 0.000000e+00 2.822239e-06 ; 0.344786 -2.822239e-06 1.000000e+00 9.999329e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 132 O_ABeta_15 CG_ABeta_16 1 0.000000e+00 5.405364e-06 ; 0.363973 -5.405364e-06 5.952081e-01 6.401976e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 133 @@ -29582,12 +28996,9 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- O_ABeta_15 CB_ABeta_21 1 4.016531e-04 2.528334e-07 ; 0.292750 1.595173e-01 8.739610e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 129 178 O_ABeta_15 C_ABeta_21 1 6.503068e-04 1.039847e-06 ; 0.341960 1.016734e-01 1.750050e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 129 179 O_ABeta_15 O_ABeta_21 1 6.342945e-04 7.368678e-07 ; 0.324227 1.364999e-01 4.608572e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 180 - O_ABeta_15 CD_ABeta_22 1 0.000000e+00 8.477510e-07 ; 0.311905 -8.477510e-07 8.224750e-05 7.963000e-05 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 129 185 O_ABeta_15 OE1_ABeta_22 1 0.000000e+00 1.715562e-06 ; 0.330776 -1.715562e-06 8.553625e-04 3.481600e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 129 186 O_ABeta_15 OE2_ABeta_22 1 0.000000e+00 1.715562e-06 ; 0.330776 -1.715562e-06 8.553625e-04 3.481600e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 129 187 - O_ABeta_15 C_ABeta_22 1 0.000000e+00 8.494825e-07 ; 0.311958 -8.494825e-07 8.068250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 129 188 O_ABeta_15 O_ABeta_22 1 3.609159e-04 3.979719e-07 ; 0.321421 8.182757e-02 1.007907e-03 9.999250e-05 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 189 - O_ABeta_15 N_ABeta_23 1 0.000000e+00 5.814760e-07 ; 0.302258 -5.814760e-07 1.487250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 129 190 O_ABeta_15 OD1_ABeta_23 1 4.315614e-04 5.774649e-07 ; 0.331956 8.063053e-02 9.749150e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 129 194 O_ABeta_15 OD2_ABeta_23 1 4.315614e-04 5.774649e-07 ; 0.331956 8.063053e-02 9.749150e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 129 195 O_ABeta_15 O_ABeta_23 1 2.173690e-04 1.684749e-07 ; 0.303079 7.011324e-02 7.277375e-04 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 197 @@ -29611,7 +29022,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- O_ABeta_15 OD1_ABeta_27 1 3.201684e-04 2.167154e-07 ; 0.296314 1.182516e-01 2.774765e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 219 O_ABeta_15 ND2_ABeta_27 1 1.258446e-04 3.499946e-08 ; 0.255488 1.131222e-01 2.405967e-03 0.000000e+00 0.000725 0.000104 8.265583e-07 0.451309 True native_MD 129 220 O_ABeta_15 O_ABeta_27 1 2.655250e-04 2.053203e-07 ; 0.302962 8.584583e-02 1.127040e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 222 - O_ABeta_15 N_ABeta_28 1 0.000000e+00 4.885810e-07 ; 0.297905 -4.885810e-07 8.782750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 129 223 O_ABeta_15 CD_ABeta_28 1 2.915020e-04 2.778387e-07 ; 0.313708 7.645931e-02 8.681625e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 227 O_ABeta_15 CE_ABeta_28 1 2.115954e-04 1.536805e-07 ; 0.299814 7.283388e-02 7.849200e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 228 O_ABeta_15 O_ABeta_28 1 3.626165e-04 2.893804e-07 ; 0.304558 1.135968e-01 2.437925e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 231 @@ -29625,9 +29035,7 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- O_ABeta_15 CG1_ABeta_31 1 6.162646e-04 7.730303e-07 ; 0.328401 1.228225e-01 3.150777e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 244 O_ABeta_15 CG2_ABeta_31 1 3.996840e-04 3.341687e-07 ; 0.306932 1.195109e-01 2.873635e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 129 245 O_ABeta_15 CD_ABeta_31 1 4.446543e-04 3.484458e-07 ; 0.303635 1.418566e-01 5.348682e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 129 246 - O_ABeta_15 C_ABeta_31 1 0.000000e+00 8.488397e-07 ; 0.311938 -8.488397e-07 8.126000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 129 247 O_ABeta_15 O_ABeta_31 1 4.458297e-04 5.022037e-07 ; 0.322566 9.894599e-02 1.622252e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 129 248 - O_ABeta_15 N_ABeta_32 1 0.000000e+00 5.572840e-07 ; 0.301189 -5.572840e-07 2.361750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 129 249 O_ABeta_15 CA_ABeta_32 1 5.674897e-04 9.045741e-07 ; 0.341781 8.900449e-02 1.230492e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 129 250 O_ABeta_15 CB_ABeta_32 1 8.243489e-04 1.395008e-06 ; 0.345205 1.217826e-01 3.060985e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 129 251 O_ABeta_15 CG1_ABeta_32 1 5.749187e-04 6.638921e-07 ; 0.323903 1.244673e-01 3.298207e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 129 252 @@ -29740,24 +29148,18 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_16 CA_ABeta_21 1 3.331930e-03 1.578364e-05 ; 0.409813 1.758428e-01 1.375991e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 177 N_ABeta_16 CB_ABeta_21 1 1.402752e-03 3.045048e-06 ; 0.359834 1.615503e-01 9.247832e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 130 178 N_ABeta_16 O_ABeta_21 1 7.434776e-05 1.929628e-08 ; 0.252562 7.161471e-02 7.587600e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 130 180 - N_ABeta_16 N_ABeta_22 1 0.000000e+00 9.224425e-07 ; 0.314107 -9.224425e-07 6.320500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 181 N_ABeta_16 CG_ABeta_22 1 8.630032e-04 2.042639e-06 ; 0.365059 9.115348e-02 1.306252e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 130 184 N_ABeta_16 CD_ABeta_22 1 3.122229e-04 2.804352e-07 ; 0.310619 8.690344e-02 1.160672e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 130 185 N_ABeta_16 OE1_ABeta_22 1 6.975742e-05 1.735266e-08 ; 0.250782 7.010594e-02 7.275900e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 130 186 N_ABeta_16 OE2_ABeta_22 1 6.975742e-05 1.735266e-08 ; 0.250782 7.010594e-02 7.275900e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 130 187 - N_ABeta_16 N_ABeta_23 1 0.000000e+00 9.864497e-07 ; 0.315868 -9.864497e-07 3.231250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 190 - N_ABeta_16 C_ABeta_23 1 0.000000e+00 1.671944e-06 ; 0.330067 -1.671944e-06 3.825000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 130 196 - N_ABeta_16 N_ABeta_24 1 0.000000e+00 1.086725e-06 ; 0.318427 -1.086725e-06 1.129500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 198 N_ABeta_16 CA_ABeta_24 1 2.272780e-03 1.583591e-05 ; 0.437033 8.154771e-02 1.000095e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 199 N_ABeta_16 CB_ABeta_24 1 2.240374e-03 1.230233e-05 ; 0.420028 1.019985e-01 1.765940e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 200 N_ABeta_16 CG1_ABeta_24 1 6.321864e-04 9.058894e-07 ; 0.335767 1.102948e-01 2.224082e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 130 201 N_ABeta_16 CG2_ABeta_24 1 6.321864e-04 9.058894e-07 ; 0.335767 1.102948e-01 2.224082e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 130 202 N_ABeta_16 CA_ABeta_25 1 1.430113e-03 5.166709e-06 ; 0.391718 9.896162e-02 1.622957e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 130 206 - N_ABeta_16 N_ABeta_26 1 0.000000e+00 9.977768e-07 ; 0.316169 -9.977768e-07 2.869500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 209 N_ABeta_16 CA_ABeta_26 1 1.798470e-03 9.895870e-06 ; 0.420170 8.171319e-02 1.004707e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 210 N_ABeta_16 CB_ABeta_26 1 1.144509e-03 2.809827e-06 ; 0.367291 1.165464e-01 2.646280e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 130 211 N_ABeta_16 OG_ABeta_26 1 1.333332e-04 5.148570e-08 ; 0.269851 8.632364e-02 1.142112e-03 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 130 212 - N_ABeta_16 N_ABeta_27 1 0.000000e+00 8.904286e-07 ; 0.313184 -8.904286e-07 8.840750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 215 N_ABeta_16 CA_ABeta_27 1 1.675378e-03 7.728571e-06 ; 0.408004 9.079590e-02 1.293330e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 216 N_ABeta_16 CB_ABeta_27 1 8.309671e-04 1.709698e-06 ; 0.356634 1.009690e-01 1.716113e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 130 217 N_ABeta_16 CG_ABeta_27 1 6.132173e-04 9.671444e-07 ; 0.341177 9.720253e-02 1.545492e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 130 218 @@ -29780,7 +29182,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_16 CD_ABeta_31 1 9.008836e-04 1.650186e-06 ; 0.349793 1.229545e-01 3.162360e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 130 246 N_ABeta_16 C_ABeta_31 1 5.741004e-04 1.016257e-06 ; 0.347805 8.107975e-02 9.871675e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 130 247 N_ABeta_16 O_ABeta_31 1 7.507414e-05 1.676615e-08 ; 0.246315 8.404028e-02 1.071860e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 130 248 - N_ABeta_16 N_ABeta_32 1 0.000000e+00 9.426687e-07 ; 0.314676 -9.426687e-07 5.113000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 130 249 N_ABeta_16 CA_ABeta_32 1 2.251936e-03 1.520612e-05 ; 0.434754 8.337461e-02 1.052205e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 250 N_ABeta_16 CB_ABeta_32 1 1.936625e-03 1.074584e-05 ; 0.420758 8.725508e-02 1.172075e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 251 N_ABeta_16 CG1_ABeta_32 1 1.067360e-03 2.958086e-06 ; 0.374786 9.628337e-02 1.506497e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 130 252 @@ -29844,8 +29245,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_16 O_ABeta_41 1 1.083671e-04 2.981602e-08 ; 0.255030 9.846578e-02 1.600737e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 130 313 N_ABeta_16 CA_ABeta_42 1 1.817970e-03 7.334583e-06 ; 0.398993 1.126517e-01 2.374705e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 130 315 N_ABeta_16 CB_ABeta_42 1 7.785362e-04 1.348360e-06 ; 0.346541 1.123807e-01 2.356880e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 130 316 - N_ABeta_16 O1_ABeta_42 1 0.000000e+00 3.959311e-07 ; 0.292731 -3.959311e-07 8.694000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 130 318 - N_ABeta_16 O2_ABeta_42 1 0.000000e+00 3.959311e-07 ; 0.292731 -3.959311e-07 8.694000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 130 319 CA_ABeta_16 CE_ABeta_16 1 0.000000e+00 4.164023e-05 ; 0.431479 -4.164023e-05 9.999999e-01 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 131 135 CA_ABeta_16 NZ_ABeta_16 1 0.000000e+00 2.727336e-05 ; 0.416529 -2.727336e-05 4.747312e-01 6.123707e-01 0.000725 0.000104 1.304580e-05 0.567968 True native_MD 131 136 CA_ABeta_16 CB_ABeta_17 1 0.000000e+00 3.313845e-05 ; 0.423345 -3.313845e-05 9.999999e-01 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 131 141 @@ -30954,10 +30353,7 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- C_ABeta_16 CA_ABeta_22 1 2.925075e-03 2.101436e-05 ; 0.439268 1.017883e-01 1.755650e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 137 182 C_ABeta_16 CB_ABeta_22 1 2.377311e-03 1.294451e-05 ; 0.419437 1.091506e-01 2.154442e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 137 183 C_ABeta_16 CG_ABeta_22 1 1.868583e-03 8.602681e-06 ; 0.407869 1.014684e-01 1.740105e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 137 184 - C_ABeta_16 C_ABeta_22 1 0.000000e+00 2.616109e-06 ; 0.342614 -2.616109e-06 9.738500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 137 188 - C_ABeta_16 N_ABeta_23 1 0.000000e+00 1.606329e-06 ; 0.328967 -1.606329e-06 5.701500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 137 190 C_ABeta_16 CB_ABeta_23 1 1.215872e-03 4.970051e-06 ; 0.399864 7.436270e-02 8.190025e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 137 192 - C_ABeta_16 N_ABeta_24 1 0.000000e+00 1.810598e-06 ; 0.332265 -1.810598e-06 1.645500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 137 198 C_ABeta_16 CA_ABeta_24 1 1.626068e-03 8.866060e-06 ; 0.419532 7.455672e-02 8.234325e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 137 199 C_ABeta_16 CB_ABeta_24 1 2.086483e-03 1.140867e-05 ; 0.419730 9.539699e-02 1.469825e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 137 200 C_ABeta_16 CG1_ABeta_24 1 9.627237e-04 2.353166e-06 ; 0.367022 9.846701e-02 1.600792e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 137 201 @@ -31063,8 +30459,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- C_ABeta_16 N_ABeta_42 1 1.139301e-03 2.597512e-06 ; 0.362788 1.249279e-01 3.340717e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 137 314 C_ABeta_16 CA_ABeta_42 1 3.646797e-03 2.157128e-05 ; 0.425266 1.541300e-01 7.523900e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 137 315 C_ABeta_16 CB_ABeta_42 1 1.317063e-03 2.803973e-06 ; 0.358670 1.546604e-01 7.635665e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 137 316 - C_ABeta_16 O1_ABeta_42 1 0.000000e+00 6.905408e-07 ; 0.306619 -6.905408e-07 7.754500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 137 318 - C_ABeta_16 O2_ABeta_42 1 0.000000e+00 6.905408e-07 ; 0.306619 -6.905408e-07 7.754500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 137 319 O_ABeta_16 O_ABeta_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 138 138 O_ABeta_16 CB_ABeta_17 1 0.000000e+00 3.187286e-06 ; 0.348299 -3.187286e-06 1.000000e+00 9.999489e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 138 141 O_ABeta_16 CG_ABeta_17 1 0.000000e+00 4.789104e-06 ; 0.360320 -4.789104e-06 7.784621e-01 8.788851e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 138 142 @@ -31116,9 +30510,7 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- O_ABeta_16 CB_ABeta_23 1 3.372985e-04 4.007977e-07 ; 0.325451 7.096490e-02 7.451750e-04 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 138 192 O_ABeta_16 OD1_ABeta_23 1 6.311965e-04 8.806189e-07 ; 0.334275 1.131049e-01 2.404810e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 138 194 O_ABeta_16 OD2_ABeta_23 1 6.311965e-04 8.806189e-07 ; 0.334275 1.131049e-01 2.404810e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 138 195 - O_ABeta_16 C_ABeta_23 1 0.000000e+00 9.301359e-07 ; 0.314325 -9.301359e-07 3.297250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 138 196 O_ABeta_16 O_ABeta_23 1 6.679831e-04 1.203203e-06 ; 0.348815 9.271114e-02 1.364065e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 138 197 - O_ABeta_16 N_ABeta_24 1 0.000000e+00 5.328931e-07 ; 0.300068 -5.328931e-07 3.764750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 138 198 O_ABeta_16 CB_ABeta_24 1 5.796917e-04 8.296100e-07 ; 0.335696 1.012652e-01 1.730302e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 138 200 O_ABeta_16 CG1_ABeta_24 1 3.332466e-04 2.733647e-07 ; 0.305959 1.015615e-01 1.744615e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 138 201 O_ABeta_16 CG2_ABeta_24 1 3.332466e-04 2.733647e-07 ; 0.305959 1.015615e-01 1.744615e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 138 202 @@ -31264,17 +30656,11 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_17 N_ABeta_21 1 1.328386e-03 3.476594e-06 ; 0.371226 1.268921e-01 3.528222e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 176 N_ABeta_17 CA_ABeta_21 1 4.788126e-03 2.614631e-05 ; 0.419637 2.192102e-01 4.594720e-02 5.450750e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 177 N_ABeta_17 CB_ABeta_21 1 2.224258e-03 5.428716e-06 ; 0.366932 2.278312e-01 5.839206e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 178 - N_ABeta_17 N_ABeta_22 1 0.000000e+00 9.850648e-07 ; 0.315831 -9.850648e-07 3.278500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 181 N_ABeta_17 CG_ABeta_22 1 6.889745e-04 1.603039e-06 ; 0.364019 7.402903e-02 8.114400e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 184 - N_ABeta_17 N_ABeta_23 1 0.000000e+00 1.239698e-06 ; 0.321941 -1.239698e-06 2.272500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 190 N_ABeta_17 CA_ABeta_23 1 1.793304e-03 1.136947e-05 ; 0.430211 7.071437e-02 7.400025e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 191 - N_ABeta_17 N_ABeta_24 1 0.000000e+00 1.057042e-06 ; 0.317693 -1.057042e-06 1.541750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 198 N_ABeta_17 CG1_ABeta_24 1 6.034158e-04 1.222086e-06 ; 0.355698 7.448545e-02 8.218025e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 201 N_ABeta_17 CG2_ABeta_24 1 6.034158e-04 1.222086e-06 ; 0.355698 7.448545e-02 8.218025e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 202 - N_ABeta_17 C_ABeta_24 1 0.000000e+00 1.521899e-06 ; 0.327491 -1.521899e-06 9.529250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 139 203 - N_ABeta_17 O_ABeta_24 1 0.000000e+00 5.196539e-07 ; 0.299440 -5.196539e-07 4.849000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 139 204 N_ABeta_17 CA_ABeta_25 1 7.959743e-04 2.163800e-06 ; 0.373582 7.320167e-02 7.929875e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 206 - N_ABeta_17 N_ABeta_26 1 0.000000e+00 1.015061e-06 ; 0.316622 -1.015061e-06 2.394000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 209 N_ABeta_17 CA_ABeta_26 1 5.155020e-03 4.637464e-05 ; 0.456046 1.432584e-01 5.561250e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 210 N_ABeta_17 CB_ABeta_26 1 3.913347e-03 1.973302e-05 ; 0.414102 1.940185e-01 2.280761e-02 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 211 N_ABeta_17 OG_ABeta_26 1 4.132669e-04 2.952848e-07 ; 0.298998 1.445973e-01 5.772172e-03 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 139 212 @@ -31284,19 +30670,16 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_17 CG_ABeta_27 1 4.585777e-04 7.123524e-07 ; 0.340314 7.380248e-02 8.063450e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 139 218 N_ABeta_17 OD1_ABeta_27 1 8.155954e-05 2.357384e-08 ; 0.257134 7.054385e-02 7.365025e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 139 219 N_ABeta_17 ND2_ABeta_27 1 5.394877e-04 6.620096e-07 ; 0.327200 1.099104e-01 2.200438e-03 0.000000e+00 0.000725 0.000104 1.507448e-06 0.474484 True native_MD 139 220 - N_ABeta_17 N_ABeta_28 1 0.000000e+00 9.083519e-07 ; 0.313705 -9.083519e-07 7.326500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 223 N_ABeta_17 CA_ABeta_28 1 1.996138e-03 1.119650e-05 ; 0.421517 8.896910e-02 1.229282e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 224 N_ABeta_17 CB_ABeta_28 1 7.057089e-04 1.721185e-06 ; 0.366888 7.233752e-02 7.741625e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 225 N_ABeta_17 CA_ABeta_29 1 1.870450e-03 6.393995e-06 ; 0.388124 1.367917e-01 4.646117e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 233 N_ABeta_17 N_ABeta_30 1 6.928720e-04 1.542859e-06 ; 0.361365 7.778927e-02 9.008650e-04 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 236 N_ABeta_17 CA_ABeta_30 1 2.454059e-03 1.094248e-05 ; 0.405700 1.375923e-01 4.750690e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 237 N_ABeta_17 CB_ABeta_30 1 1.022029e-03 1.863214e-06 ; 0.349516 1.401535e-01 5.101307e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 238 - N_ABeta_17 N_ABeta_31 1 0.000000e+00 1.112870e-06 ; 0.319059 -1.112870e-06 8.587500e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 241 N_ABeta_17 CB_ABeta_31 1 2.623538e-03 1.634424e-05 ; 0.428956 1.052810e-01 1.934687e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 243 N_ABeta_17 CG1_ABeta_31 1 1.275168e-03 3.692222e-06 ; 0.377532 1.100999e-01 2.212060e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 244 N_ABeta_17 CG2_ABeta_31 1 1.019765e-03 2.164252e-06 ; 0.358482 1.201247e-01 2.923092e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 245 N_ABeta_17 CD_ABeta_31 1 1.144155e-03 2.318663e-06 ; 0.355734 1.411471e-01 5.244200e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 246 - N_ABeta_17 N_ABeta_32 1 0.000000e+00 9.274309e-07 ; 0.314249 -9.274309e-07 5.998500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 249 N_ABeta_17 CA_ABeta_32 1 2.812880e-03 1.944812e-05 ; 0.436470 1.017103e-01 1.751847e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 250 N_ABeta_17 CB_ABeta_32 1 2.162921e-03 9.997774e-06 ; 0.408141 1.169818e-01 2.678507e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 251 N_ABeta_17 CG1_ABeta_32 1 1.256607e-03 3.640900e-06 ; 0.377574 1.084251e-01 2.111420e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 139 252 @@ -31361,8 +30744,6 @@ NE2_ABeta_15 O2_ABeta_42 1 9.972754e-05 2.591900e-08 ; 0.252620 9.592947e- N_ABeta_17 N_ABeta_42 1 9.112966e-04 1.611615e-06 ; 0.347750 1.288244e-01 3.722955e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 139 314 N_ABeta_17 CA_ABeta_42 1 3.118343e-03 1.486498e-05 ; 0.410242 1.635399e-01 9.773782e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 139 315 N_ABeta_17 CB_ABeta_42 1 1.272583e-03 2.715704e-06 ; 0.358811 1.490836e-01 6.538977e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 139 316 - N_ABeta_17 O1_ABeta_42 1 0.000000e+00 3.899891e-07 ; 0.292362 -3.899891e-07 1.000375e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 139 318 - N_ABeta_17 O2_ABeta_42 1 0.000000e+00 3.899891e-07 ; 0.292362 -3.899891e-07 1.000375e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 139 319 CA_ABeta_17 CB_ABeta_18 1 0.000000e+00 4.555526e-05 ; 0.434722 -4.555526e-05 9.999997e-01 9.999964e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 140 149 CA_ABeta_17 CG1_ABeta_18 1 0.000000e+00 1.640766e-05 ; 0.399258 -1.640766e-05 9.415991e-01 8.558583e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 140 150 CA_ABeta_17 CG2_ABeta_18 1 0.000000e+00 1.640766e-05 ; 0.399258 -1.640766e-05 9.415991e-01 8.558583e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 140 151 @@ -31984,7 +31365,7 @@ CD1_ABeta_17 N_ABeta_34 1 1.020350e-03 1.649303e-06 ; 0.342577 1.578112e- CD1_ABeta_17 CA_ABeta_34 1 2.745839e-03 9.334984e-06 ; 0.387769 2.019186e-01 2.840995e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 143 262 CD1_ABeta_17 CB_ABeta_34 1 1.810203e-03 4.217933e-06 ; 0.364107 1.942205e-01 2.293605e-02 0.000000e+00 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 143 263 CD1_ABeta_17 CG_ABeta_34 1 3.263957e-03 1.274823e-05 ; 0.396842 2.089196e-01 3.451471e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 143 264 -CD1_ABeta_17 CD1_ABeta_34 1 1.417756e-03 2.563765e-06 ; 0.349043 1.960039e-01 2.410194e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 143 265 +CD1_ABeta_17 CD1_ABeta_34 1 1.362848e-03 2.344148e-06 ; 0.346144 1.980843e-01 2.553715e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 143 265 CD1_ABeta_17 CD2_ABeta_34 1 1.362848e-03 2.344148e-06 ; 0.346144 1.980843e-01 2.553715e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 143 266 CD1_ABeta_17 C_ABeta_34 1 1.604739e-03 3.388769e-06 ; 0.358184 1.899796e-01 2.038506e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 143 267 CD1_ABeta_17 O_ABeta_34 1 6.174611e-04 5.053674e-07 ; 0.305844 1.886045e-01 1.962037e-02 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 143 268 @@ -32248,12 +31629,10 @@ CD2_ABeta_17 O2_ABeta_42 1 3.706117e-04 4.123059e-07 ; 0.321897 8.328346e- C_ABeta_17 CB_ABeta_22 1 1.305659e-03 4.141363e-06 ; 0.383312 1.029097e-01 1.811252e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 145 183 C_ABeta_17 CG_ABeta_22 1 2.042464e-03 1.011438e-05 ; 0.412855 1.031121e-01 1.821470e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 145 184 C_ABeta_17 O_ABeta_22 1 2.612128e-04 2.289433e-07 ; 0.309354 7.450766e-02 8.223100e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 145 189 - C_ABeta_17 N_ABeta_23 1 0.000000e+00 1.772774e-06 ; 0.331681 -1.772774e-06 2.071250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 145 190 C_ABeta_17 CA_ABeta_23 1 2.617706e-03 2.113606e-05 ; 0.447903 8.105086e-02 9.863750e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 145 191 C_ABeta_17 CB_ABeta_23 1 2.116539e-03 1.071748e-05 ; 0.414392 1.044960e-01 1.892922e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 145 192 C_ABeta_17 CG_ABeta_23 1 1.614102e-03 6.812131e-06 ; 0.401999 9.561344e-02 1.478697e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 145 193 C_ABeta_17 O_ABeta_23 1 4.205335e-04 5.449956e-07 ; 0.330191 8.112381e-02 9.883775e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 145 197 - C_ABeta_17 N_ABeta_24 1 0.000000e+00 1.546268e-06 ; 0.327924 -1.546268e-06 8.216250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 145 198 C_ABeta_17 CA_ABeta_24 1 2.490217e-03 1.669554e-05 ; 0.434237 9.285684e-02 1.369602e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 145 199 C_ABeta_17 CB_ABeta_24 1 2.383868e-03 1.224771e-05 ; 0.415396 1.159978e-01 2.606225e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 145 200 C_ABeta_17 CG1_ABeta_24 1 1.177805e-03 2.828894e-06 ; 0.365952 1.225942e-01 3.130842e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 145 201 @@ -32362,9 +31741,6 @@ CD2_ABeta_17 O2_ABeta_42 1 3.706117e-04 4.123059e-07 ; 0.321897 8.328346e- C_ABeta_17 N_ABeta_42 1 8.130054e-04 1.308255e-06 ; 0.342321 1.263090e-01 3.471490e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 145 314 C_ABeta_17 CA_ABeta_42 1 3.157141e-03 1.602826e-05 ; 0.414571 1.554682e-01 7.809100e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 145 315 C_ABeta_17 CB_ABeta_42 1 1.157989e-03 2.155137e-06 ; 0.350721 1.555513e-01 7.827167e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 145 316 - C_ABeta_17 C_ABeta_42 1 0.000000e+00 2.652170e-06 ; 0.343005 -2.652170e-06 8.574250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 145 317 - C_ABeta_17 O1_ABeta_42 1 0.000000e+00 7.234871e-07 ; 0.307812 -7.234871e-07 4.936750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 145 318 - C_ABeta_17 O2_ABeta_42 1 0.000000e+00 7.234871e-07 ; 0.307812 -7.234871e-07 4.936750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 145 319 O_ABeta_17 O_ABeta_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 146 146 O_ABeta_17 CB_ABeta_18 1 0.000000e+00 6.318933e-07 ; 0.304360 -6.318933e-07 9.999995e-01 9.999996e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 146 149 O_ABeta_17 CG1_ABeta_18 1 0.000000e+00 1.528856e-06 ; 0.327615 -1.528856e-06 8.039669e-01 3.744848e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 146 150 @@ -32406,7 +31782,6 @@ CD2_ABeta_17 O2_ABeta_42 1 3.706117e-04 4.123059e-07 ; 0.321897 8.328346e- O_ABeta_17 OE1_ABeta_22 1 3.753456e-04 4.413106e-07 ; 0.324877 7.981017e-02 3.134728e-03 3.408200e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 146 186 O_ABeta_17 OE2_ABeta_22 1 3.753456e-04 4.413106e-07 ; 0.324877 7.981017e-02 3.134728e-03 3.408200e-04 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 146 187 O_ABeta_17 O_ABeta_22 1 2.676482e-04 1.710679e-07 ; 0.293495 1.046887e-01 1.903092e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 146 189 - O_ABeta_17 N_ABeta_23 1 0.000000e+00 5.033627e-07 ; 0.298646 -5.033627e-07 6.620750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 146 190 O_ABeta_17 CB_ABeta_23 1 6.205778e-04 9.371847e-07 ; 0.338718 1.027324e-01 1.802342e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 146 192 O_ABeta_17 CG_ABeta_23 1 6.363124e-04 8.992599e-07 ; 0.334993 1.125630e-01 2.368850e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 146 193 O_ABeta_17 OD1_ABeta_23 1 4.651831e-04 4.003602e-07 ; 0.308417 1.351254e-01 4.435775e-03 5.003500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 146 194 @@ -32604,7 +31979,6 @@ CD2_ABeta_17 O2_ABeta_42 1 3.706117e-04 4.123059e-07 ; 0.321897 8.328346e- N_ABeta_18 CG1_ABeta_31 1 1.474889e-03 4.210163e-06 ; 0.376637 1.291695e-01 3.758847e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 147 244 N_ABeta_18 CG2_ABeta_31 1 1.381913e-03 3.080468e-06 ; 0.361429 1.549833e-01 7.704532e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 147 245 N_ABeta_18 CD_ABeta_31 1 1.336129e-03 2.828703e-06 ; 0.358336 1.577791e-01 8.327285e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 147 246 - N_ABeta_18 N_ABeta_32 1 0.000000e+00 9.966366e-07 ; 0.316139 -9.966366e-07 2.904000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 147 249 N_ABeta_18 CA_ABeta_32 1 2.911359e-03 1.872065e-05 ; 0.431225 1.131906e-01 2.410552e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 147 250 N_ABeta_18 CB_ABeta_32 1 2.641017e-03 1.326051e-05 ; 0.413807 1.314990e-01 4.010347e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 147 251 N_ABeta_18 CG1_ABeta_32 1 1.489559e-03 4.303226e-06 ; 0.377389 1.289025e-01 3.731045e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 147 252 @@ -32670,9 +32044,6 @@ CD2_ABeta_17 O2_ABeta_42 1 3.706117e-04 4.123059e-07 ; 0.321897 8.328346e- N_ABeta_18 N_ABeta_42 1 5.711064e-04 1.092217e-06 ; 0.352316 7.465606e-02 8.257100e-04 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 147 314 N_ABeta_18 CA_ABeta_42 1 3.261178e-03 1.863397e-05 ; 0.422820 1.426867e-01 5.473555e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 147 315 N_ABeta_18 CB_ABeta_42 1 1.184856e-03 2.427568e-06 ; 0.356384 1.445772e-01 5.768945e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 147 316 - N_ABeta_18 C_ABeta_42 1 0.000000e+00 1.636307e-06 ; 0.329475 -1.636307e-06 4.751000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 147 317 - N_ABeta_18 O1_ABeta_42 1 0.000000e+00 4.297872e-07 ; 0.294739 -4.297872e-07 3.908250e-05 2.075000e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 147 318 - N_ABeta_18 O2_ABeta_42 1 0.000000e+00 4.297872e-07 ; 0.294739 -4.297872e-07 3.908250e-05 2.075000e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 147 319 CA_ABeta_18 CB_ABeta_19 1 0.000000e+00 3.622383e-05 ; 0.426497 -3.622383e-05 9.999984e-01 9.999929e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 148 156 CA_ABeta_18 CG_ABeta_19 1 0.000000e+00 8.432529e-06 ; 0.377714 -8.432529e-06 7.472369e-01 6.057117e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 148 157 CA_ABeta_18 CD1_ABeta_19 1 0.000000e+00 1.023888e-05 ; 0.383873 -1.023888e-05 5.593239e-01 3.632106e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 148 158 @@ -33126,7 +32497,7 @@ CG1_ABeta_18 N_ABeta_36 1 1.470990e-03 3.552732e-06 ; 0.366290 1.522639e- CG1_ABeta_18 CA_ABeta_36 1 2.971989e-03 1.003023e-05 ; 0.387297 2.201524e-01 4.716676e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 150 278 CG1_ABeta_18 CB_ABeta_36 1 3.053004e-03 1.068571e-05 ; 0.389654 2.180678e-01 4.451074e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 150 279 CG1_ABeta_18 CG1_ABeta_36 1 1.403398e-03 2.376452e-06 ; 0.345243 2.071918e-01 3.289593e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 150 280 -CG1_ABeta_18 CG2_ABeta_36 1 1.383981e-03 2.468126e-06 ; 0.348235 1.940138e-01 2.280462e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 150 281 +CG1_ABeta_18 CG2_ABeta_36 1 1.403398e-03 2.376452e-06 ; 0.345243 2.071918e-01 3.289593e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 150 281 CG1_ABeta_18 C_ABeta_36 1 1.788336e-03 4.312697e-06 ; 0.366199 1.853912e-01 1.794358e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 150 282 CG1_ABeta_18 O_ABeta_36 1 5.532248e-04 4.790207e-07 ; 0.308728 1.597309e-01 8.791667e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 150 283 CG1_ABeta_18 N_ABeta_37 1 1.056254e-03 1.431315e-06 ; 0.332655 1.948683e-01 2.335288e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 150 284 @@ -33213,7 +32584,7 @@ CG2_ABeta_18 O_ABeta_23 1 6.594591e-04 6.547948e-07 ; 0.315854 1.660392e- CG2_ABeta_18 N_ABeta_24 1 1.653984e-03 4.164835e-06 ; 0.368845 1.642120e-01 9.958145e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 151 198 CG2_ABeta_18 CA_ABeta_24 1 3.286569e-03 1.345660e-05 ; 0.399974 2.006735e-01 2.744330e-02 1.772500e-06 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 199 CG2_ABeta_18 CB_ABeta_24 1 2.351421e-03 9.590970e-06 ; 0.399720 1.441246e-01 3.021336e-02 5.494825e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 200 -CG2_ABeta_18 CG1_ABeta_24 1 1.013710e-03 1.940708e-06 ; 0.352377 1.323753e-01 2.051866e-02 5.173350e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 201 +CG2_ABeta_18 CG1_ABeta_24 1 9.315926e-04 1.670535e-06 ; 0.348555 1.298783e-01 2.412806e-02 6.520725e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 201 CG2_ABeta_18 CG2_ABeta_24 1 9.315926e-04 1.670535e-06 ; 0.348555 1.298783e-01 2.412806e-02 6.520725e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 202 CG2_ABeta_18 C_ABeta_24 1 2.359436e-03 7.901783e-06 ; 0.386800 1.761292e-01 1.386991e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 151 203 CG2_ABeta_18 O_ABeta_24 1 5.611643e-04 4.343786e-07 ; 0.303014 1.812390e-01 1.598721e-02 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 151 204 @@ -33307,14 +32678,14 @@ CG2_ABeta_18 O_ABeta_38 1 6.325599e-04 5.693131e-07 ; 0.310724 1.757082e- CG2_ABeta_18 N_ABeta_39 1 1.291347e-03 2.413055e-06 ; 0.350957 1.727663e-01 1.263189e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 151 292 CG2_ABeta_18 CA_ABeta_39 1 3.595576e-03 1.580147e-05 ; 0.404720 2.045406e-01 3.055834e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 293 CG2_ABeta_18 CB_ABeta_39 1 2.333969e-03 6.312028e-06 ; 0.373261 2.157552e-01 4.173897e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 294 -CG2_ABeta_18 CG1_ABeta_39 1 1.391817e-03 2.412370e-06 ; 0.346585 2.007522e-01 2.750337e-02 1.000050e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 295 +CG2_ABeta_18 CG1_ABeta_39 1 1.436699e-03 2.470105e-06 ; 0.346119 2.089084e-01 3.450400e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 295 CG2_ABeta_18 CG2_ABeta_39 1 1.436699e-03 2.470105e-06 ; 0.346119 2.089084e-01 3.450400e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 296 CG2_ABeta_18 C_ABeta_39 1 1.985951e-03 5.567605e-06 ; 0.375506 1.770960e-01 1.424779e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 151 297 CG2_ABeta_18 O_ABeta_39 1 6.260234e-04 5.423927e-07 ; 0.308760 1.806372e-01 1.572194e-02 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 151 298 CG2_ABeta_18 N_ABeta_40 1 1.337718e-03 3.054563e-06 ; 0.362881 1.464604e-01 6.079047e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 151 299 CG2_ABeta_18 CA_ABeta_40 1 3.845134e-03 1.556936e-05 ; 0.399233 2.374063e-01 7.620257e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 300 CG2_ABeta_18 CB_ABeta_40 1 3.806262e-03 1.639283e-05 ; 0.403360 2.209446e-01 4.821714e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 151 301 -CG2_ABeta_18 CG1_ABeta_40 1 1.701675e-03 3.464016e-06 ; 0.356000 2.089841e-01 3.457666e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 302 +CG2_ABeta_18 CG1_ABeta_40 1 1.643011e-03 3.196255e-06 ; 0.353319 2.111445e-01 3.671712e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 302 CG2_ABeta_18 CG2_ABeta_40 1 1.643011e-03 3.196255e-06 ; 0.353319 2.111445e-01 3.671712e-02 0.000000e+00 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 151 303 CG2_ABeta_18 C_ABeta_40 1 2.094153e-03 6.457331e-06 ; 0.381511 1.697867e-01 1.162761e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 151 304 CG2_ABeta_18 O_ABeta_40 1 6.750632e-04 6.110241e-07 ; 0.311018 1.864535e-01 1.848143e-02 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 151 305 @@ -33364,7 +32735,6 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- C_ABeta_18 OE2_ABeta_22 1 5.594114e-04 6.685007e-07 ; 0.325758 1.170309e-01 2.682172e-03 2.415000e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 152 187 C_ABeta_18 C_ABeta_22 1 1.729877e-03 8.007198e-06 ; 0.408236 9.343072e-02 1.391630e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 152 188 C_ABeta_18 O_ABeta_22 1 5.268809e-04 6.141355e-07 ; 0.324408 1.130058e-01 2.398197e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 152 189 - C_ABeta_18 N_ABeta_23 1 0.000000e+00 1.534235e-06 ; 0.327711 -1.534235e-06 8.840250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 152 190 C_ABeta_18 CA_ABeta_23 1 3.539965e-03 2.974209e-05 ; 0.450881 1.053335e-01 1.937512e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 152 191 C_ABeta_18 CB_ABeta_23 1 2.453480e-03 1.053687e-05 ; 0.403170 1.428214e-01 5.494095e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 152 192 C_ABeta_18 CG_ABeta_23 1 2.127993e-03 8.758765e-06 ; 0.400324 1.292521e-01 3.767487e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 152 193 @@ -33482,8 +32852,6 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- C_ABeta_18 N_ABeta_42 1 6.830402e-04 1.268692e-06 ; 0.350605 9.193404e-02 1.334910e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 152 314 C_ABeta_18 CA_ABeta_42 1 3.260663e-03 1.974703e-05 ; 0.426939 1.346015e-01 4.371640e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 152 315 C_ABeta_18 CB_ABeta_42 1 1.354302e-03 3.300133e-06 ; 0.366834 1.389439e-01 4.932610e-03 2.421500e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 152 316 - C_ABeta_18 O1_ABeta_42 1 0.000000e+00 7.309459e-07 ; 0.308075 -7.309459e-07 4.457000e-05 3.619750e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 152 318 - C_ABeta_18 O2_ABeta_42 1 0.000000e+00 7.309459e-07 ; 0.308075 -7.309459e-07 4.457000e-05 3.619750e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 152 319 O_ABeta_18 O_ABeta_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 153 153 O_ABeta_18 CB_ABeta_19 1 0.000000e+00 4.299328e-06 ; 0.357095 -4.299328e-06 9.999995e-01 9.999867e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 153 156 O_ABeta_18 CG_ABeta_19 1 0.000000e+00 2.070379e-06 ; 0.335999 -2.070379e-06 4.628381e-01 3.721656e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 153 157 @@ -33678,18 +33046,14 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- N_ABeta_19 CG_ABeta_23 1 6.684019e-04 8.722711e-07 ; 0.330574 1.280454e-01 3.643187e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 154 193 N_ABeta_19 OD1_ABeta_23 1 9.130471e-05 1.929832e-08 ; 0.244064 1.079958e-01 2.086368e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 154 194 N_ABeta_19 OD2_ABeta_23 1 9.130471e-05 1.929832e-08 ; 0.244064 1.079958e-01 2.086368e-03 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 154 195 - N_ABeta_19 N_ABeta_24 1 0.000000e+00 1.084368e-06 ; 0.318369 -1.084368e-06 1.157750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 154 198 N_ABeta_19 CB_ABeta_24 1 2.586924e-03 1.553523e-05 ; 0.426340 1.076936e-01 2.068910e-03 3.868750e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 200 N_ABeta_19 CG1_ABeta_24 1 6.554879e-04 1.032598e-06 ; 0.341110 1.040251e-01 1.868300e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 154 201 N_ABeta_19 CG2_ABeta_24 1 6.554879e-04 1.032598e-06 ; 0.341110 1.040251e-01 1.868300e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 154 202 - N_ABeta_19 N_ABeta_25 1 0.000000e+00 8.842527e-07 ; 0.313003 -8.842527e-07 9.432000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 154 205 N_ABeta_19 CA_ABeta_25 1 1.066241e-03 3.068661e-06 ; 0.377151 9.261939e-02 1.360590e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 154 206 - N_ABeta_19 N_ABeta_26 1 0.000000e+00 8.974087e-07 ; 0.313388 -8.974087e-07 8.217000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 154 209 N_ABeta_19 CA_ABeta_26 1 1.899430e-03 8.618367e-06 ; 0.406881 1.046554e-01 1.901327e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 210 N_ABeta_19 CB_ABeta_26 1 1.231468e-03 3.261515e-06 ; 0.371963 1.162430e-01 2.624055e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 154 211 N_ABeta_19 OG_ABeta_26 1 1.918124e-04 8.010945e-08 ; 0.273402 1.148180e-01 2.522120e-03 0.000000e+00 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 154 212 N_ABeta_19 O_ABeta_26 1 1.515405e-04 7.348106e-08 ; 0.280290 7.813081e-02 9.094600e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 154 214 - N_ABeta_19 N_ABeta_27 1 0.000000e+00 9.146179e-07 ; 0.313885 -9.146179e-07 6.860750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 154 215 N_ABeta_19 CA_ABeta_27 1 4.100452e-03 2.580252e-05 ; 0.429673 1.629076e-01 9.603475e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 216 N_ABeta_19 CB_ABeta_27 1 2.275397e-03 1.029946e-05 ; 0.406718 1.256724e-01 3.410582e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 154 217 N_ABeta_19 CG_ABeta_27 1 7.764247e-04 1.258215e-06 ; 0.342723 1.197798e-01 2.895197e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 154 218 @@ -33718,7 +33082,6 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- N_ABeta_19 CD_ABeta_31 1 1.257918e-03 2.514774e-06 ; 0.354929 1.573061e-01 8.218495e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 154 246 N_ABeta_19 C_ABeta_31 1 5.946075e-04 1.230304e-06 ; 0.356969 7.184365e-02 7.636050e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 154 247 N_ABeta_19 O_ABeta_31 1 6.790800e-05 1.502804e-08 ; 0.245941 7.671485e-02 8.743525e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 154 248 - N_ABeta_19 N_ABeta_32 1 0.000000e+00 9.620666e-07 ; 0.315210 -9.620666e-07 4.172250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 154 249 N_ABeta_19 CA_ABeta_32 1 2.957873e-03 1.917588e-05 ; 0.431813 1.140627e-01 2.469712e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 250 N_ABeta_19 CB_ABeta_32 1 3.486317e-03 2.093004e-05 ; 0.426318 1.451789e-01 5.866272e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 251 N_ABeta_19 CG1_ABeta_32 1 1.327672e-03 2.996248e-06 ; 0.362172 1.470766e-01 6.184082e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 154 252 @@ -33782,9 +33145,6 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- N_ABeta_19 O_ABeta_41 1 9.180040e-05 2.306230e-08 ; 0.251194 9.135379e-02 1.313547e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 154 313 N_ABeta_19 CA_ABeta_42 1 2.441728e-03 1.264962e-05 ; 0.415971 1.178303e-01 2.742450e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 154 315 N_ABeta_19 CB_ABeta_42 1 1.100449e-03 2.483643e-06 ; 0.362176 1.218964e-01 3.070680e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 154 316 - N_ABeta_19 C_ABeta_42 1 0.000000e+00 1.579190e-06 ; 0.328501 -1.579190e-06 6.725000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 154 317 - N_ABeta_19 O1_ABeta_42 1 0.000000e+00 4.286119e-07 ; 0.294672 -4.286119e-07 4.018250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 154 318 - N_ABeta_19 O2_ABeta_42 1 0.000000e+00 4.286119e-07 ; 0.294672 -4.286119e-07 4.018250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 154 319 CA_ABeta_19 CE1_ABeta_19 1 0.000000e+00 1.511990e-05 ; 0.396548 -1.511990e-05 1.000000e+00 1.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 155 160 CA_ABeta_19 CE2_ABeta_19 1 0.000000e+00 1.511990e-05 ; 0.396548 -1.511990e-05 1.000000e+00 1.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 155 161 CA_ABeta_19 CZ_ABeta_19 1 0.000000e+00 1.248357e-05 ; 0.390267 -1.248357e-05 9.999988e-01 9.996145e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 155 162 @@ -34243,8 +33603,6 @@ CG2_ABeta_18 O2_ABeta_42 1 3.243672e-04 3.672149e-07 ; 0.322835 7.162976e- CG_ABeta_19 N_ABeta_42 1 6.428746e-04 1.353002e-06 ; 0.357983 7.636494e-02 8.658875e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 157 314 CG_ABeta_19 CA_ABeta_42 1 3.139093e-03 1.673958e-05 ; 0.417981 1.471648e-01 6.199265e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 157 315 CG_ABeta_19 CB_ABeta_42 1 1.343400e-03 2.901725e-06 ; 0.359536 1.554871e-01 7.813195e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 157 316 - CG_ABeta_19 O1_ABeta_42 1 0.000000e+00 7.135412e-07 ; 0.307457 -7.135412e-07 5.657750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 157 318 - CG_ABeta_19 O2_ABeta_42 1 0.000000e+00 7.135412e-07 ; 0.307457 -7.135412e-07 5.657750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 157 319 CD1_ABeta_19 C_ABeta_19 1 0.000000e+00 4.580168e-06 ; 0.358983 -4.580168e-06 9.539891e-01 8.956296e-01 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 158 163 CD1_ABeta_19 O_ABeta_19 1 0.000000e+00 2.726981e-06 ; 0.343801 -2.726981e-06 1.531843e-01 2.769890e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 158 164 CD1_ABeta_19 N_ABeta_20 1 0.000000e+00 1.849982e-06 ; 0.332862 -1.849982e-06 2.655075e-01 3.871453e-01 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 158 165 @@ -34406,7 +33764,7 @@ CD2_ABeta_19 CA_ABeta_20 1 0.000000e+00 9.079643e-06 ; 0.380049 -9.079643e- CD2_ABeta_19 CB_ABeta_20 1 0.000000e+00 5.032119e-06 ; 0.361809 -5.032119e-06 8.618625e-02 5.290292e-02 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 159 167 CD2_ABeta_19 CG_ABeta_20 1 0.000000e+00 1.967352e-06 ; 0.334572 -1.967352e-06 7.114348e-02 1.071789e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 168 CD2_ABeta_19 CD1_ABeta_20 1 0.000000e+00 5.462481e-06 ; 0.364292 -5.462481e-06 7.259760e-02 1.480235e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 169 -CD2_ABeta_19 CD2_ABeta_20 1 0.000000e+00 5.577791e-06 ; 0.364926 -5.577791e-06 7.301078e-02 1.480235e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 170 +CD2_ABeta_19 CD2_ABeta_20 1 0.000000e+00 5.462481e-06 ; 0.364292 -5.462481e-06 7.259760e-02 1.480235e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 170 CD2_ABeta_19 CE1_ABeta_20 1 4.154227e-04 6.162878e-07 ; 0.337714 7.000626e-02 6.933726e-02 9.900795e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 171 CD2_ABeta_19 CE2_ABeta_20 1 4.154227e-04 6.162878e-07 ; 0.337714 7.000626e-02 6.933726e-02 9.900795e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 172 CD2_ABeta_19 CZ_ABeta_20 1 4.919485e-04 7.569095e-07 ; 0.339772 7.993470e-02 5.397770e-02 5.848385e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 159 173 @@ -34561,7 +33919,7 @@ CE1_ABeta_19 CB_ABeta_20 1 0.000000e+00 2.913772e-06 ; 0.345704 -2.913772e- CE1_ABeta_19 CG_ABeta_20 1 1.290072e-03 4.419134e-06 ; 0.388258 9.415223e-02 5.041094e-02 3.678540e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 168 CE1_ABeta_19 CD1_ABeta_20 1 3.854071e-04 5.202407e-07 ; 0.332441 7.137976e-02 5.333210e-02 7.330062e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 169 CE1_ABeta_19 CD2_ABeta_20 1 3.854071e-04 5.202407e-07 ; 0.332441 7.137976e-02 5.333210e-02 7.330062e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 170 -CE1_ABeta_19 CE1_ABeta_20 1 3.423846e-04 3.767036e-07 ; 0.321303 7.779802e-02 5.618269e-02 6.459867e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 171 +CE1_ABeta_19 CE1_ABeta_20 1 3.404721e-04 3.712590e-07 ; 0.320823 7.805953e-02 5.659266e-02 6.459867e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 171 CE1_ABeta_19 CE2_ABeta_20 1 3.404721e-04 3.712590e-07 ; 0.320823 7.805953e-02 5.659266e-02 6.459867e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 172 CE1_ABeta_19 CZ_ABeta_20 1 4.561214e-04 5.869656e-07 ; 0.329804 8.861114e-02 5.488642e-02 4.672207e-03 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 173 CE1_ABeta_19 C_ABeta_20 1 0.000000e+00 1.479984e-06 ; 0.326729 -1.479984e-06 5.316130e-02 5.843337e-02 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 160 174 @@ -35046,7 +34404,6 @@ CE2_ABeta_19 C_ABeta_42 1 8.952007e-04 2.197059e-06 ; 0.367271 9.118829e- C_ABeta_19 OD1_ABeta_23 1 6.140964e-04 6.964374e-07 ; 0.322929 1.353727e-01 7.201810e-03 1.670600e-04 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 163 194 C_ABeta_19 OD2_ABeta_23 1 6.140964e-04 6.964374e-07 ; 0.322929 1.353727e-01 7.201810e-03 1.670600e-04 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 163 195 C_ABeta_19 O_ABeta_23 1 2.744222e-04 2.668673e-07 ; 0.314760 7.054775e-02 7.365825e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 163 197 - C_ABeta_19 N_ABeta_24 1 0.000000e+00 1.536378e-06 ; 0.327749 -1.536378e-06 8.725750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 163 198 C_ABeta_19 CA_ABeta_24 1 3.878802e-03 3.675851e-05 ; 0.460020 1.023239e-01 1.781992e-03 4.039250e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 163 199 C_ABeta_19 CB_ABeta_24 1 4.055704e-03 2.581988e-05 ; 0.430508 1.592643e-01 8.678335e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 163 200 C_ABeta_19 CG1_ABeta_24 1 1.124259e-03 2.175768e-06 ; 0.353013 1.452313e-01 1.135865e-02 2.003175e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 163 201 @@ -35328,13 +34685,10 @@ CE2_ABeta_19 C_ABeta_42 1 8.952007e-04 2.197059e-06 ; 0.367271 9.118829e- N_ABeta_20 OD1_ABeta_23 1 1.413984e-04 3.203043e-08 ; 0.246899 1.560509e-01 8.605668e-03 1.123400e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 165 194 N_ABeta_20 OD2_ABeta_23 1 1.413984e-04 3.203043e-08 ; 0.246899 1.560509e-01 8.605668e-03 1.123400e-04 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 165 195 N_ABeta_20 O_ABeta_23 1 8.810529e-05 2.742023e-08 ; 0.260322 7.077386e-02 7.412275e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 165 197 - N_ABeta_20 N_ABeta_24 1 0.000000e+00 9.364787e-07 ; 0.314503 -9.364787e-07 5.455750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 165 198 N_ABeta_20 CA_ABeta_24 1 2.131153e-03 1.408766e-05 ; 0.433216 8.059916e-02 9.740650e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 165 199 N_ABeta_20 CB_ABeta_24 1 2.354293e-03 1.032961e-05 ; 0.404611 1.341459e-01 4.316605e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 165 200 N_ABeta_20 CG1_ABeta_24 1 1.113969e-03 2.035176e-06 ; 0.349640 1.524347e-01 7.177487e-03 5.152500e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 165 201 N_ABeta_20 CG2_ABeta_24 1 1.113969e-03 2.035176e-06 ; 0.349640 1.524347e-01 7.177487e-03 5.152500e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 165 202 - N_ABeta_20 C_ABeta_24 1 0.000000e+00 1.543579e-06 ; 0.327877 -1.543579e-06 8.351750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 165 203 - N_ABeta_20 N_ABeta_25 1 0.000000e+00 8.980640e-07 ; 0.313407 -8.980640e-07 8.160750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 165 205 N_ABeta_20 CA_ABeta_25 1 1.042357e-03 2.881506e-06 ; 0.374628 9.426560e-02 1.424310e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 165 206 N_ABeta_20 CA_ABeta_26 1 2.414681e-03 1.035925e-05 ; 0.403099 1.407121e-01 5.181155e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 165 210 N_ABeta_20 CB_ABeta_26 1 1.391491e-03 2.808518e-06 ; 0.355494 1.723549e-01 1.248823e-02 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 165 211 @@ -35862,8 +35216,6 @@ CE2_ABeta_19 C_ABeta_42 1 8.952007e-04 2.197059e-06 ; 0.367271 9.118829e- CG_ABeta_20 O_ABeta_41 1 5.228927e-04 7.449459e-07 ; 0.335443 9.175726e-02 1.328365e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 168 313 CG_ABeta_20 CA_ABeta_42 1 1.932152e-03 8.926399e-06 ; 0.408106 1.045553e-01 5.488680e-03 2.999200e-04 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 168 315 CG_ABeta_20 CB_ABeta_42 1 1.105828e-03 2.371649e-06 ; 0.359110 1.289036e-01 7.200768e-03 1.999500e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 168 316 - CG_ABeta_20 O1_ABeta_42 1 0.000000e+00 7.032816e-07 ; 0.307087 -7.032816e-07 6.512000e-05 4.419250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 168 318 - CG_ABeta_20 O2_ABeta_42 1 0.000000e+00 7.032816e-07 ; 0.307087 -7.032816e-07 6.512000e-05 4.419250e-05 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 168 319 CD1_ABeta_20 C_ABeta_20 1 0.000000e+00 5.214027e-06 ; 0.362881 -5.214027e-06 9.360188e-01 8.943918e-01 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 169 174 CD1_ABeta_20 O_ABeta_20 1 0.000000e+00 1.828717e-06 ; 0.332541 -1.828717e-06 1.181441e-01 2.657428e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 169 175 CD1_ABeta_20 N_ABeta_21 1 0.000000e+00 2.223518e-06 ; 0.338003 -2.223518e-06 1.650957e-01 3.698397e-01 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 169 176 @@ -36879,7 +36231,6 @@ CE2_ABeta_20 C_ABeta_42 1 0.000000e+00 1.014197e-05 ; 0.383569 -1.014197e- N_ABeta_21 CG2_ABeta_24 1 9.134632e-04 1.669601e-06 ; 0.349666 1.249423e-01 2.335250e-02 7.239475e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 176 202 N_ABeta_21 O_ABeta_24 1 8.447568e-05 2.425323e-08 ; 0.256846 7.355867e-02 8.008975e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 176 204 N_ABeta_21 CA_ABeta_25 1 1.049137e-03 2.977230e-06 ; 0.376268 9.242549e-02 1.353275e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 176 206 - N_ABeta_21 O_ABeta_25 1 0.000000e+00 4.998897e-07 ; 0.298474 -4.998897e-07 7.075250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 176 208 N_ABeta_21 CA_ABeta_26 1 3.569064e-03 2.236165e-05 ; 0.429363 1.424114e-01 5.431825e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 176 210 N_ABeta_21 CB_ABeta_26 1 2.363398e-03 6.987433e-06 ; 0.378847 1.998463e-01 2.681932e-02 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 176 211 N_ABeta_21 OG_ABeta_26 1 3.471057e-04 1.700760e-07 ; 0.280778 1.771008e-01 1.424967e-02 9.000000e-08 0.000725 0.000104 6.627671e-07 0.443079 True native_MD 176 212 @@ -37388,7 +36739,6 @@ CE2_ABeta_20 C_ABeta_42 1 0.000000e+00 1.014197e-05 ; 0.383569 -1.014197e- C_ABeta_21 N_ABeta_42 1 6.935220e-04 1.278509e-06 ; 0.350166 9.404954e-02 1.415780e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 179 314 C_ABeta_21 CA_ABeta_42 1 2.926529e-03 1.636938e-05 ; 0.421321 1.308016e-01 3.933347e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 179 315 C_ABeta_21 CB_ABeta_42 1 1.144410e-03 2.430960e-06 ; 0.358536 1.346869e-01 4.382027e-03 1.000600e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 179 316 - C_ABeta_21 C_ABeta_42 1 0.000000e+00 2.602212e-06 ; 0.342462 -2.602212e-06 1.022825e-04 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 179 317 O_ABeta_21 O_ABeta_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 180 O_ABeta_21 CB_ABeta_22 1 0.000000e+00 3.386467e-06 ; 0.350062 -3.386467e-06 1.000000e+00 9.999852e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 180 183 O_ABeta_21 CG_ABeta_22 1 0.000000e+00 5.791986e-06 ; 0.366074 -5.791986e-06 4.155012e-01 6.590622e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 180 184 @@ -37591,7 +36941,6 @@ CE2_ABeta_20 C_ABeta_42 1 0.000000e+00 1.014197e-05 ; 0.383569 -1.014197e- N_ABeta_22 CG_ABeta_34 1 2.599211e-03 1.253305e-05 ; 0.411026 1.347616e-01 4.391140e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 181 264 N_ABeta_22 CD1_ABeta_34 1 7.972241e-04 1.158938e-06 ; 0.336574 1.371011e-01 4.686245e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 181 265 N_ABeta_22 CD2_ABeta_34 1 7.972241e-04 1.158938e-06 ; 0.336574 1.371011e-01 4.686245e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 181 266 - N_ABeta_22 N_ABeta_35 1 0.000000e+00 8.890945e-07 ; 0.313145 -8.890945e-07 8.965250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 181 269 N_ABeta_22 CA_ABeta_35 1 2.444533e-03 1.263213e-05 ; 0.415796 1.182648e-01 2.775777e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 181 270 N_ABeta_22 CB_ABeta_35 1 1.203372e-03 3.209567e-06 ; 0.372398 1.127960e-01 2.384247e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 181 271 N_ABeta_22 CG_ABeta_35 1 1.428928e-03 4.239519e-06 ; 0.379068 1.204049e-01 2.945957e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 181 272 @@ -37638,9 +36987,6 @@ CE2_ABeta_20 C_ABeta_42 1 0.000000e+00 1.014197e-05 ; 0.383569 -1.014197e- N_ABeta_22 N_ABeta_42 1 5.505677e-04 9.069342e-07 ; 0.343659 8.355754e-02 1.057570e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 181 314 N_ABeta_22 CA_ABeta_42 1 1.816881e-03 7.078440e-06 ; 0.396675 1.165884e-01 2.649372e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 181 315 N_ABeta_22 CB_ABeta_42 1 8.324180e-04 1.487072e-06 ; 0.348336 1.164906e-01 2.642180e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 181 316 - N_ABeta_22 C_ABeta_42 1 0.000000e+00 1.562167e-06 ; 0.328204 -1.562167e-06 7.458750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 181 317 - N_ABeta_22 O1_ABeta_42 1 0.000000e+00 3.999463e-07 ; 0.292977 -3.999463e-07 7.907500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 181 318 - N_ABeta_22 O2_ABeta_42 1 0.000000e+00 3.999463e-07 ; 0.292977 -3.999463e-07 7.907500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 181 319 CA_ABeta_22 OE1_ABeta_22 1 0.000000e+00 2.180110e-06 ; 0.337448 -2.180110e-06 9.909688e-01 9.806320e-01 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 182 186 CA_ABeta_22 OE2_ABeta_22 1 0.000000e+00 2.180110e-06 ; 0.337448 -2.180110e-06 9.909688e-01 9.806320e-01 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 182 187 CA_ABeta_22 CB_ABeta_23 1 0.000000e+00 3.169177e-05 ; 0.421773 -3.169177e-05 9.999999e-01 9.999902e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 182 192 @@ -38259,7 +37605,6 @@ OE1_ABeta_22 CG1_ABeta_41 1 3.786422e-04 4.773242e-07 ; 0.328673 7.509044e- OE1_ABeta_22 CG2_ABeta_41 1 2.581347e-04 2.293712e-07 ; 0.310062 7.262627e-02 7.804025e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 186 310 OE1_ABeta_22 CD_ABeta_41 1 3.817869e-04 3.859901e-07 ; 0.316805 9.440736e-02 1.429935e-03 4.542750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 186 311 OE1_ABeta_22 O_ABeta_41 1 3.066145e-04 2.965515e-07 ; 0.314474 7.925472e-02 9.383275e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 186 313 -OE1_ABeta_22 N_ABeta_42 1 0.000000e+00 3.936302e-07 ; 0.292589 -3.936302e-07 9.179500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 186 314 OE1_ABeta_22 CB_ABeta_42 1 0.000000e+00 1.151736e-06 ; 0.319973 -1.151736e-06 8.145200e-04 1.208975e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 186 316 OE1_ABeta_22 O1_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e-02 1.116977e-03 8.826000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 186 318 OE1_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e-02 1.116977e-03 8.826000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 186 319 @@ -38380,7 +37725,6 @@ OE2_ABeta_22 CG1_ABeta_41 1 3.786422e-04 4.773242e-07 ; 0.328673 7.509044e- OE2_ABeta_22 CG2_ABeta_41 1 2.581347e-04 2.293712e-07 ; 0.310062 7.262627e-02 7.804025e-04 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 187 310 OE2_ABeta_22 CD_ABeta_41 1 3.817869e-04 3.859901e-07 ; 0.316805 9.440736e-02 1.429935e-03 4.542750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 187 311 OE2_ABeta_22 O_ABeta_41 1 3.066145e-04 2.965515e-07 ; 0.314474 7.925472e-02 9.383275e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 187 313 -OE2_ABeta_22 N_ABeta_42 1 0.000000e+00 3.936302e-07 ; 0.292589 -3.936302e-07 9.179500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 187 314 OE2_ABeta_22 CB_ABeta_42 1 0.000000e+00 1.151736e-06 ; 0.319973 -1.151736e-06 8.145200e-04 1.208975e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 187 316 OE2_ABeta_22 O1_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e-02 1.116977e-03 8.826000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 187 318 OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e-02 1.116977e-03 8.826000e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 187 319 @@ -38452,7 +37796,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- C_ABeta_22 CG_ABeta_34 1 3.787325e-03 2.455048e-05 ; 0.431805 1.460646e-01 6.012522e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 188 264 C_ABeta_22 CD1_ABeta_34 1 1.391873e-03 3.166815e-06 ; 0.362663 1.529385e-01 7.278725e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 188 265 C_ABeta_22 CD2_ABeta_34 1 1.391873e-03 3.166815e-06 ; 0.362663 1.529385e-01 7.278725e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 188 266 - C_ABeta_22 N_ABeta_35 1 0.000000e+00 1.594451e-06 ; 0.328764 -1.594451e-06 6.128750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 188 269 C_ABeta_22 CA_ABeta_35 1 2.266198e-03 1.438027e-05 ; 0.430274 8.928293e-02 1.240055e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 188 270 C_ABeta_22 CB_ABeta_35 1 1.719572e-03 7.025614e-06 ; 0.399832 1.052196e-01 1.931387e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 188 271 C_ABeta_22 CG_ABeta_35 1 1.908941e-03 7.290495e-06 ; 0.395361 1.249591e-01 3.343610e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 188 272 @@ -38460,7 +37803,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- C_ABeta_22 CE_ABeta_35 1 1.096622e-03 1.826589e-06 ; 0.344295 1.645937e-01 1.006439e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 188 274 C_ABeta_22 C_ABeta_35 1 1.728766e-03 9.154190e-06 ; 0.417491 8.161920e-02 1.002085e-03 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 188 275 C_ABeta_22 O_ABeta_35 1 5.280134e-04 6.914059e-07 ; 0.330761 1.008084e-01 1.708467e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 188 276 - C_ABeta_22 N_ABeta_36 1 0.000000e+00 1.532833e-06 ; 0.327686 -1.532833e-06 8.916000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 188 277 C_ABeta_22 CA_ABeta_36 1 2.890887e-03 1.582277e-05 ; 0.419799 1.320443e-01 4.071617e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 188 278 C_ABeta_22 CB_ABeta_36 1 4.454010e-03 2.860509e-05 ; 0.431137 1.733800e-01 1.284926e-02 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 188 279 C_ABeta_22 CG1_ABeta_36 1 1.578315e-03 3.588841e-06 ; 0.362627 1.735294e-01 1.290276e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 188 280 @@ -38500,9 +37842,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- C_ABeta_22 N_ABeta_42 1 6.211422e-04 9.850892e-07 ; 0.341492 9.791440e-02 1.576385e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 188 314 C_ABeta_22 CA_ABeta_42 1 2.569047e-03 1.325850e-05 ; 0.415707 1.244486e-01 3.296487e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 188 315 C_ABeta_22 CB_ABeta_42 1 9.230316e-04 1.667201e-06 ; 0.348976 1.277572e-01 3.614112e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 188 316 - C_ABeta_22 C_ABeta_42 1 0.000000e+00 2.770820e-06 ; 0.344258 -2.770820e-06 5.639750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 188 317 - C_ABeta_22 O1_ABeta_42 1 0.000000e+00 7.270106e-07 ; 0.307937 -7.270106e-07 4.704000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 188 318 - C_ABeta_22 O2_ABeta_42 1 0.000000e+00 7.270106e-07 ; 0.307937 -7.270106e-07 4.704000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 188 319 O_ABeta_22 O_ABeta_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 189 O_ABeta_22 CB_ABeta_23 1 0.000000e+00 2.685419e-06 ; 0.343361 -2.685419e-06 1.000000e+00 9.999177e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 189 192 O_ABeta_22 CG_ABeta_23 1 0.000000e+00 1.686096e-06 ; 0.330299 -1.686096e-06 2.476106e-01 2.218011e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 189 193 @@ -38576,7 +37915,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- O_ABeta_22 CD1_ABeta_34 1 4.521362e-04 3.384276e-07 ; 0.301323 1.510125e-01 6.899210e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 189 265 O_ABeta_22 CD2_ABeta_34 1 4.521362e-04 3.384276e-07 ; 0.301323 1.510125e-01 6.899210e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 189 266 O_ABeta_22 O_ABeta_34 1 1.849316e-04 9.124141e-08 ; 0.281102 9.370660e-02 1.402345e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 189 268 - O_ABeta_22 N_ABeta_35 1 0.000000e+00 4.908885e-07 ; 0.298022 -4.908885e-07 8.403750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 189 269 O_ABeta_22 CA_ABeta_35 1 5.057684e-04 7.538874e-07 ; 0.337981 8.482756e-02 1.095580e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 189 270 O_ABeta_22 CB_ABeta_35 1 4.120422e-04 4.198082e-07 ; 0.317213 1.011050e-01 1.722612e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 189 271 O_ABeta_22 CG_ABeta_35 1 5.120895e-04 5.506804e-07 ; 0.320080 1.190507e-01 2.837102e-03 0.000000e+00 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 189 272 @@ -38678,12 +38016,9 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- N_ABeta_23 CG2_ABeta_32 1 1.393231e-03 3.015718e-06 ; 0.359662 1.609145e-01 9.085797e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 190 253 N_ABeta_23 CD_ABeta_32 1 1.297585e-03 2.385135e-06 ; 0.349996 1.764814e-01 1.400640e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 190 254 N_ABeta_23 CA_ABeta_33 1 9.594463e-04 2.521706e-06 ; 0.371489 9.126133e-02 1.310175e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 190 258 - N_ABeta_23 N_ABeta_34 1 0.000000e+00 8.847877e-07 ; 0.313018 -8.847877e-07 9.379250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 190 261 N_ABeta_23 CG_ABeta_34 1 2.117389e-03 1.115288e-05 ; 0.417123 1.004973e-01 1.693752e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 190 264 N_ABeta_23 CD1_ABeta_34 1 9.477094e-04 1.808938e-06 ; 0.352202 1.241271e-01 3.267160e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 190 265 N_ABeta_23 CD2_ABeta_34 1 9.477094e-04 1.808938e-06 ; 0.352202 1.241271e-01 3.267160e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 190 266 - N_ABeta_23 C_ABeta_34 1 0.000000e+00 1.618324e-06 ; 0.329171 -1.618324e-06 5.300250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 190 267 - N_ABeta_23 N_ABeta_35 1 0.000000e+00 1.086472e-06 ; 0.318421 -1.086472e-06 1.132500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 190 269 N_ABeta_23 CA_ABeta_35 1 2.028904e-03 1.186880e-05 ; 0.424480 8.670746e-02 1.154365e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 190 270 N_ABeta_23 CB_ABeta_35 1 8.020022e-04 2.030227e-06 ; 0.369172 7.920390e-02 9.370025e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 190 271 N_ABeta_23 CG_ABeta_35 1 1.016204e-03 2.912076e-06 ; 0.376880 8.865421e-02 1.218567e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 190 272 @@ -38722,9 +38057,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- N_ABeta_23 O_ABeta_41 1 1.815741e-04 6.547087e-08 ; 0.266788 1.258924e-01 3.431513e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 190 313 N_ABeta_23 CA_ABeta_42 1 2.292712e-03 1.242449e-05 ; 0.419104 1.057695e-01 1.961145e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 190 315 N_ABeta_23 CB_ABeta_42 1 9.241054e-04 1.901499e-06 ; 0.356639 1.122760e-01 2.350025e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 190 316 - N_ABeta_23 C_ABeta_42 1 0.000000e+00 1.670670e-06 ; 0.330046 -1.670670e-06 3.854750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 190 317 - N_ABeta_23 O1_ABeta_42 1 0.000000e+00 4.537841e-07 ; 0.296077 -4.537841e-07 2.217500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 190 318 - N_ABeta_23 O2_ABeta_42 1 0.000000e+00 4.537841e-07 ; 0.296077 -4.537841e-07 2.217500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 190 319 CA_ABeta_23 CB_ABeta_24 1 0.000000e+00 7.182623e-05 ; 0.451534 -7.182623e-05 9.999991e-01 9.999868e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 191 200 CA_ABeta_23 CG1_ABeta_24 1 0.000000e+00 2.779639e-05 ; 0.417189 -2.779639e-05 4.730464e-01 5.716149e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 191 201 CA_ABeta_23 CG2_ABeta_24 1 0.000000e+00 2.779639e-05 ; 0.417189 -2.779639e-05 4.730464e-01 5.716149e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 191 202 @@ -39018,7 +38350,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- CG_ABeta_23 CG_ABeta_34 1 2.741275e-03 1.655628e-05 ; 0.426745 1.134703e-01 2.429370e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 193 264 CG_ABeta_23 CD1_ABeta_34 1 1.086915e-03 2.476069e-06 ; 0.362739 1.192803e-01 2.855265e-03 2.302750e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 193 265 CG_ABeta_23 CD2_ABeta_34 1 1.086915e-03 2.476069e-06 ; 0.362739 1.192803e-01 2.855265e-03 2.302750e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 193 266 - CG_ABeta_23 N_ABeta_35 1 0.000000e+00 1.559696e-06 ; 0.328161 -1.559696e-06 7.571750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 193 269 CG_ABeta_23 CA_ABeta_35 1 1.299031e-03 5.520281e-06 ; 0.402461 7.642190e-02 8.672600e-04 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 193 270 CG_ABeta_23 CB_ABeta_35 1 1.043047e-03 3.195389e-06 ; 0.381098 8.511856e-02 1.104480e-03 1.000525e-04 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 193 271 CG_ABeta_23 CG_ABeta_35 1 9.642803e-04 2.860380e-06 ; 0.379056 8.126862e-02 9.923650e-04 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 193 272 @@ -39044,7 +38375,6 @@ OE2_ABeta_22 O2_ABeta_42 1 4.096429e-04 4.905312e-07 ; 0.325869 8.552324e- CG_ABeta_23 CB_ABeta_40 1 2.933166e-03 1.525620e-05 ; 0.416247 1.409830e-01 6.312767e-03 1.252875e-04 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 193 301 CG_ABeta_23 CG1_ABeta_40 1 1.233562e-03 3.010430e-06 ; 0.366926 1.263669e-01 5.811240e-03 1.731575e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 193 302 CG_ABeta_23 CG2_ABeta_40 1 1.233562e-03 3.010430e-06 ; 0.366926 1.263669e-01 5.811240e-03 1.731575e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 193 303 - CG_ABeta_23 N_ABeta_41 1 0.000000e+00 1.540117e-06 ; 0.327816 -1.540117e-06 8.529500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 193 306 CG_ABeta_23 CA_ABeta_41 1 4.955762e-03 4.434436e-05 ; 0.455639 1.384594e-01 4.866610e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 193 307 CG_ABeta_23 CB_ABeta_41 1 4.148067e-03 2.245109e-05 ; 0.419017 1.915994e-01 2.132406e-02 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 193 308 CG_ABeta_23 CG1_ABeta_41 1 3.066404e-03 1.391187e-05 ; 0.406873 1.689714e-01 1.136702e-02 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 193 309 @@ -39117,12 +38447,9 @@ OD1_ABeta_23 O_ABeta_33 1 0.000000e+00 1.204522e-06 ; 0.321170 -1.204522e- OD1_ABeta_23 CG_ABeta_34 1 6.947248e-04 1.611393e-06 ; 0.363830 7.487970e-02 8.308600e-04 2.045000e-06 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 264 OD1_ABeta_23 CD1_ABeta_34 1 3.161778e-04 3.141966e-07 ; 0.315897 7.954287e-02 9.458750e-04 5.002000e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 265 OD1_ABeta_23 CD2_ABeta_34 1 3.161778e-04 3.141966e-07 ; 0.315897 7.954287e-02 9.458750e-04 5.002000e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 266 -OD1_ABeta_23 C_ABeta_34 1 0.000000e+00 6.880414e-07 ; 0.306526 -6.880414e-07 8.024750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 194 267 OD1_ABeta_23 O_ABeta_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 194 268 -OD1_ABeta_23 N_ABeta_35 1 0.000000e+00 4.081307e-07 ; 0.293472 -4.081307e-07 6.517750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 269 OD1_ABeta_23 CE_ABeta_35 1 0.000000e+00 1.242186e-06 ; 0.321995 -1.242186e-06 1.154725e-03 2.740675e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 274 OD1_ABeta_23 O_ABeta_35 1 4.431788e-04 3.951559e-07 ; 0.310240 1.242594e-01 3.279200e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 194 276 -OD1_ABeta_23 N_ABeta_36 1 0.000000e+00 4.053660e-07 ; 0.293306 -4.053660e-07 6.957500e-05 1.765000e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 277 OD1_ABeta_23 CA_ABeta_36 1 5.331710e-04 5.351237e-07 ; 0.316420 1.328064e-01 4.158802e-03 9.989750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 278 OD1_ABeta_23 CB_ABeta_36 1 5.386719e-04 7.666070e-07 ; 0.335383 9.462718e-02 4.836745e-03 3.483125e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 279 OD1_ABeta_23 CG1_ABeta_36 1 2.765493e-04 2.517118e-07 ; 0.311307 7.595937e-02 2.017330e-03 2.441175e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 280 @@ -39136,22 +38463,17 @@ OD1_ABeta_23 O_ABeta_37 1 4.620700e-04 5.073211e-07 ; 0.321190 1.052138e- OD1_ABeta_23 N_ABeta_38 1 8.469978e-05 2.209028e-08 ; 0.252767 8.119016e-02 9.902025e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 288 OD1_ABeta_23 CA_ABeta_38 1 3.255968e-04 2.736368e-07 ; 0.307196 9.685580e-02 1.530665e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 194 289 OD1_ABeta_23 O_ABeta_38 1 4.611296e-04 5.845693e-07 ; 0.328979 9.093897e-02 1.298485e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 194 291 -OD1_ABeta_23 C_ABeta_39 1 0.000000e+00 6.735142e-07 ; 0.305982 -6.735142e-07 9.792750e-05 3.430000e-06 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 194 297 OD1_ABeta_23 O_ABeta_39 1 4.557132e-04 7.369755e-07 ; 0.342605 7.044825e-02 7.345475e-04 7.107000e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 194 298 -OD1_ABeta_23 N_ABeta_40 1 0.000000e+00 4.043913e-07 ; 0.293247 -4.043913e-07 7.119500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 299 OD1_ABeta_23 CB_ABeta_40 1 9.796460e-04 1.989850e-06 ; 0.355870 1.205752e-01 2.959937e-03 9.867000e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 301 OD1_ABeta_23 CG1_ABeta_40 1 5.072585e-04 5.476387e-07 ; 0.320291 1.174639e-01 2.714655e-03 5.002750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 302 OD1_ABeta_23 CG2_ABeta_40 1 5.072585e-04 5.476387e-07 ; 0.320291 1.174639e-01 2.714655e-03 5.002750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 303 -OD1_ABeta_23 C_ABeta_40 1 0.000000e+00 7.016310e-07 ; 0.307026 -7.016310e-07 6.661000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 194 304 OD1_ABeta_23 O_ABeta_40 1 4.810887e-04 7.110090e-07 ; 0.337501 8.137954e-02 9.954300e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 194 305 -OD1_ABeta_23 N_ABeta_41 1 0.000000e+00 4.148567e-07 ; 0.293872 -4.148567e-07 5.560500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 306 OD1_ABeta_23 CA_ABeta_41 1 1.043278e-03 2.392922e-06 ; 0.363152 1.137134e-01 2.445842e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 307 OD1_ABeta_23 CB_ABeta_41 1 1.186234e-03 2.112553e-06 ; 0.348155 1.665225e-01 1.061883e-02 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 308 OD1_ABeta_23 CG1_ABeta_41 1 1.024148e-03 1.800998e-06 ; 0.347423 1.455969e-01 5.934837e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 194 309 OD1_ABeta_23 CG2_ABeta_41 1 6.851382e-04 7.519592e-07 ; 0.321171 1.560638e-01 7.939480e-03 4.996750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 310 OD1_ABeta_23 CD_ABeta_41 1 6.449380e-04 6.639438e-07 ; 0.317762 1.566191e-01 8.063005e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 311 OD1_ABeta_23 O_ABeta_41 1 9.127302e-04 1.119104e-06 ; 0.327156 1.861035e-01 1.830243e-02 4.256500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 194 313 -OD1_ABeta_23 N_ABeta_42 1 0.000000e+00 3.939694e-07 ; 0.292610 -3.939694e-07 9.106250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 194 314 OD1_ABeta_23 CA_ABeta_42 1 8.704429e-04 2.098858e-06 ; 0.366191 9.024797e-02 1.273777e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 194 315 OD1_ABeta_23 CB_ABeta_42 1 3.312727e-04 3.089315e-07 ; 0.312569 8.880737e-02 1.223767e-03 4.850000e-06 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 194 316 OD1_ABeta_23 O1_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e-01 2.527615e-03 4.998250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 194 318 @@ -39219,12 +38541,9 @@ OD2_ABeta_23 O_ABeta_33 1 0.000000e+00 1.204522e-06 ; 0.321170 -1.204522e- OD2_ABeta_23 CG_ABeta_34 1 6.947248e-04 1.611393e-06 ; 0.363830 7.487970e-02 8.308600e-04 2.045000e-06 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 264 OD2_ABeta_23 CD1_ABeta_34 1 3.161778e-04 3.141966e-07 ; 0.315897 7.954287e-02 9.458750e-04 5.002000e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 265 OD2_ABeta_23 CD2_ABeta_34 1 3.161778e-04 3.141966e-07 ; 0.315897 7.954287e-02 9.458750e-04 5.002000e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 266 -OD2_ABeta_23 C_ABeta_34 1 0.000000e+00 6.880414e-07 ; 0.306526 -6.880414e-07 8.024750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 195 267 OD2_ABeta_23 O_ABeta_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 195 268 -OD2_ABeta_23 N_ABeta_35 1 0.000000e+00 4.081307e-07 ; 0.293472 -4.081307e-07 6.517750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 269 OD2_ABeta_23 CE_ABeta_35 1 0.000000e+00 1.242186e-06 ; 0.321995 -1.242186e-06 1.154725e-03 2.740675e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 274 OD2_ABeta_23 O_ABeta_35 1 4.431788e-04 3.951559e-07 ; 0.310240 1.242594e-01 3.279200e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 195 276 -OD2_ABeta_23 N_ABeta_36 1 0.000000e+00 4.053660e-07 ; 0.293306 -4.053660e-07 6.957500e-05 1.765000e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 277 OD2_ABeta_23 CA_ABeta_36 1 5.331710e-04 5.351237e-07 ; 0.316420 1.328064e-01 4.158802e-03 9.989750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 278 OD2_ABeta_23 CB_ABeta_36 1 5.386719e-04 7.666070e-07 ; 0.335383 9.462718e-02 4.836745e-03 3.483125e-04 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 279 OD2_ABeta_23 CG1_ABeta_36 1 2.765493e-04 2.517118e-07 ; 0.311307 7.595937e-02 2.017330e-03 2.441175e-04 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 280 @@ -39238,22 +38557,17 @@ OD2_ABeta_23 O_ABeta_37 1 4.620700e-04 5.073211e-07 ; 0.321190 1.052138e- OD2_ABeta_23 N_ABeta_38 1 8.469978e-05 2.209028e-08 ; 0.252767 8.119016e-02 9.902025e-04 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 288 OD2_ABeta_23 CA_ABeta_38 1 3.255968e-04 2.736368e-07 ; 0.307196 9.685580e-02 1.530665e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 195 289 OD2_ABeta_23 O_ABeta_38 1 4.611296e-04 5.845693e-07 ; 0.328979 9.093897e-02 1.298485e-03 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 195 291 -OD2_ABeta_23 C_ABeta_39 1 0.000000e+00 6.735142e-07 ; 0.305982 -6.735142e-07 9.792750e-05 3.430000e-06 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 195 297 OD2_ABeta_23 O_ABeta_39 1 4.557132e-04 7.369755e-07 ; 0.342605 7.044825e-02 7.345475e-04 7.107000e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 195 298 -OD2_ABeta_23 N_ABeta_40 1 0.000000e+00 4.043913e-07 ; 0.293247 -4.043913e-07 7.119500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 299 OD2_ABeta_23 CB_ABeta_40 1 9.796460e-04 1.989850e-06 ; 0.355870 1.205752e-01 2.959937e-03 9.867000e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 301 OD2_ABeta_23 CG1_ABeta_40 1 5.072585e-04 5.476387e-07 ; 0.320291 1.174639e-01 2.714655e-03 5.002750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 302 OD2_ABeta_23 CG2_ABeta_40 1 5.072585e-04 5.476387e-07 ; 0.320291 1.174639e-01 2.714655e-03 5.002750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 303 -OD2_ABeta_23 C_ABeta_40 1 0.000000e+00 7.016310e-07 ; 0.307026 -7.016310e-07 6.661000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 195 304 OD2_ABeta_23 O_ABeta_40 1 4.810887e-04 7.110090e-07 ; 0.337501 8.137954e-02 9.954300e-04 0.000000e+00 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 195 305 -OD2_ABeta_23 N_ABeta_41 1 0.000000e+00 4.148567e-07 ; 0.293872 -4.148567e-07 5.560500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 306 OD2_ABeta_23 CA_ABeta_41 1 1.043278e-03 2.392922e-06 ; 0.363152 1.137134e-01 2.445842e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 307 OD2_ABeta_23 CB_ABeta_41 1 1.186234e-03 2.112553e-06 ; 0.348155 1.665225e-01 1.061883e-02 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 308 OD2_ABeta_23 CG1_ABeta_41 1 1.024148e-03 1.800998e-06 ; 0.347423 1.455969e-01 5.934837e-03 0.000000e+00 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 195 309 OD2_ABeta_23 CG2_ABeta_41 1 6.851382e-04 7.519592e-07 ; 0.321171 1.560638e-01 7.939480e-03 4.996750e-05 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 310 OD2_ABeta_23 CD_ABeta_41 1 6.449380e-04 6.639438e-07 ; 0.317762 1.566191e-01 8.063005e-03 0.000000e+00 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 311 OD2_ABeta_23 O_ABeta_41 1 9.127302e-04 1.119104e-06 ; 0.327156 1.861035e-01 1.830243e-02 4.256500e-05 0.000725 0.000104 2.428469e-06 0.493718 True native_MD 195 313 -OD2_ABeta_23 N_ABeta_42 1 0.000000e+00 3.939694e-07 ; 0.292610 -3.939694e-07 9.106250e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 195 314 OD2_ABeta_23 CA_ABeta_42 1 8.704429e-04 2.098858e-06 ; 0.366191 9.024797e-02 1.273777e-03 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 195 315 OD2_ABeta_23 CB_ABeta_42 1 3.312727e-04 3.089315e-07 ; 0.312569 8.880737e-02 1.223767e-03 4.850000e-06 0.000725 0.000104 1.217465e-06 0.466111 True native_MD 195 316 OD2_ABeta_23 O1_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e-01 2.527615e-03 4.998250e-05 0.000725 0.000104 1.965819e-06 0.485099 True native_MD 195 318 @@ -39318,7 +38632,6 @@ OD2_ABeta_23 O2_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e- C_ABeta_23 CG_ABeta_34 1 4.756286e-03 3.742503e-05 ; 0.445980 1.511171e-01 6.919317e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 196 264 C_ABeta_23 CD1_ABeta_34 1 1.203518e-03 2.488412e-06 ; 0.356926 1.455200e-01 5.922162e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 196 265 C_ABeta_23 CD2_ABeta_34 1 1.203518e-03 2.488412e-06 ; 0.356926 1.455200e-01 5.922162e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 196 266 - C_ABeta_23 N_ABeta_35 1 0.000000e+00 1.609627e-06 ; 0.329024 -1.609627e-06 5.588250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 196 269 C_ABeta_23 CA_ABeta_35 1 1.916042e-03 1.064258e-05 ; 0.420830 8.623892e-02 1.139425e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 196 270 C_ABeta_23 CB_ABeta_35 1 1.329877e-03 4.527524e-06 ; 0.387860 9.765679e-02 1.565135e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 196 271 C_ABeta_23 CG_ABeta_35 1 1.682504e-03 6.124895e-06 ; 0.392215 1.155457e-01 2.573668e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 196 272 @@ -39362,9 +38675,6 @@ OD2_ABeta_23 O2_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e- C_ABeta_23 N_ABeta_42 1 7.031199e-04 1.728055e-06 ; 0.367357 7.152227e-02 7.568125e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 196 314 C_ABeta_23 CA_ABeta_42 1 2.348482e-03 1.074381e-05 ; 0.407438 1.283383e-01 3.672980e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 196 315 C_ABeta_23 CB_ABeta_42 1 8.629643e-04 1.478951e-06 ; 0.345934 1.258844e-01 3.430745e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 196 316 - C_ABeta_23 C_ABeta_42 1 0.000000e+00 2.688248e-06 ; 0.343391 -2.688248e-06 7.548750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 196 317 - C_ABeta_23 O1_ABeta_42 1 0.000000e+00 7.132035e-07 ; 0.307445 -7.132035e-07 5.684000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 196 318 - C_ABeta_23 O2_ABeta_42 1 0.000000e+00 7.132035e-07 ; 0.307445 -7.132035e-07 5.684000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 196 319 O_ABeta_23 O_ABeta_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 197 197 O_ABeta_23 CB_ABeta_24 1 0.000000e+00 4.538345e-06 ; 0.358708 -4.538345e-06 1.000000e+00 9.999997e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 197 200 O_ABeta_23 CG1_ABeta_24 1 0.000000e+00 3.814570e-06 ; 0.353552 -3.814570e-06 2.452679e-01 3.144308e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 197 201 @@ -39514,26 +38824,20 @@ OD2_ABeta_23 O2_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e- N_ABeta_24 CG1_ABeta_31 1 2.037188e-03 7.180613e-06 ; 0.390111 1.444910e-01 5.755130e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 198 244 N_ABeta_24 CG2_ABeta_31 1 1.414892e-03 3.265151e-06 ; 0.363521 1.532792e-01 7.348000e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 245 N_ABeta_24 CD_ABeta_31 1 1.332790e-03 2.785421e-06 ; 0.357565 1.594310e-01 8.718655e-03 1.006725e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 246 - N_ABeta_24 C_ABeta_31 1 0.000000e+00 1.891074e-06 ; 0.333472 -1.891074e-06 1.008500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 198 247 - N_ABeta_24 O_ABeta_31 1 0.000000e+00 5.241927e-07 ; 0.299657 -5.241927e-07 4.446000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 198 248 - N_ABeta_24 N_ABeta_32 1 0.000000e+00 9.207335e-07 ; 0.314059 -9.207335e-07 6.434750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 198 249 N_ABeta_24 CA_ABeta_32 1 3.500872e-03 3.087990e-05 ; 0.454552 9.922400e-02 1.634840e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 250 N_ABeta_24 CB_ABeta_32 1 3.143113e-03 1.359410e-05 ; 0.403644 1.816809e-01 1.618485e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 251 N_ABeta_24 CG1_ABeta_32 1 2.419744e-03 8.164642e-06 ; 0.387283 1.792840e-01 1.514143e-02 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 198 252 N_ABeta_24 CG2_ABeta_32 1 1.406290e-03 2.616214e-06 ; 0.350698 1.889802e-01 1.982644e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 253 N_ABeta_24 CD_ABeta_32 1 1.311343e-03 2.253746e-06 ; 0.346097 1.907514e-01 2.082717e-02 4.420000e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 254 - N_ABeta_24 C_ABeta_32 1 0.000000e+00 1.570635e-06 ; 0.328352 -1.570635e-06 7.084250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 198 255 N_ABeta_24 CA_ABeta_33 1 1.004022e-03 2.347094e-06 ; 0.364305 1.073732e-01 2.050562e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 198 258 N_ABeta_24 CG_ABeta_34 1 3.612537e-03 2.530631e-05 ; 0.437424 1.289246e-01 3.733340e-03 1.000475e-04 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 264 N_ABeta_24 CD1_ABeta_34 1 1.176744e-03 2.535483e-06 ; 0.359388 1.365347e-01 4.613027e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 265 N_ABeta_24 CD2_ABeta_34 1 1.176744e-03 2.535483e-06 ; 0.359388 1.365347e-01 4.613027e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 266 - N_ABeta_24 N_ABeta_35 1 0.000000e+00 1.235892e-06 ; 0.321859 -1.235892e-06 2.365000e-06 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 198 269 N_ABeta_24 CA_ABeta_35 1 2.034983e-03 1.331887e-05 ; 0.432498 7.773093e-02 8.994050e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 270 N_ABeta_24 CB_ABeta_35 1 8.451867e-04 2.089878e-06 ; 0.367729 8.545243e-02 1.114780e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 198 271 N_ABeta_24 CG_ABeta_35 1 1.540976e-03 5.841010e-06 ; 0.394865 1.016352e-01 1.748192e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 198 272 N_ABeta_24 SD_ABeta_35 1 8.249319e-04 1.357851e-06 ; 0.343615 1.252922e-01 3.374722e-03 0.000000e+00 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 198 273 N_ABeta_24 CE_ABeta_35 1 1.275549e-03 2.670059e-06 ; 0.357660 1.523399e-01 7.158585e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 274 - N_ABeta_24 N_ABeta_36 1 0.000000e+00 1.003922e-06 ; 0.316331 -1.003922e-06 2.690500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 198 277 N_ABeta_24 CA_ABeta_36 1 2.887279e-03 2.297832e-05 ; 0.446826 9.069835e-02 1.289827e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 278 N_ABeta_24 CB_ABeta_36 1 3.088958e-03 1.609170e-05 ; 0.416356 1.482388e-01 6.387175e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 279 N_ABeta_24 CG1_ABeta_36 1 1.256755e-03 2.727959e-06 ; 0.359830 1.447449e-01 5.795900e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 280 @@ -39564,9 +38868,6 @@ OD2_ABeta_23 O2_ABeta_42 1 5.467697e-04 6.504936e-07 ; 0.325517 1.148962e- N_ABeta_24 O_ABeta_41 1 2.856021e-04 9.383879e-08 ; 0.262686 2.173104e-01 4.358320e-02 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 198 313 N_ABeta_24 CA_ABeta_42 1 5.015353e-03 3.122737e-05 ; 0.428916 2.013760e-01 2.798455e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 198 315 N_ABeta_24 CB_ABeta_42 1 8.967889e-04 1.588056e-06 ; 0.347826 1.266061e-01 3.500277e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 198 316 - N_ABeta_24 C_ABeta_42 1 0.000000e+00 1.619437e-06 ; 0.329190 -1.619437e-06 5.264500e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 198 317 - N_ABeta_24 O1_ABeta_42 1 0.000000e+00 4.276301e-07 ; 0.294616 -4.276301e-07 4.112500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 198 318 - N_ABeta_24 O2_ABeta_42 1 0.000000e+00 4.276301e-07 ; 0.294616 -4.276301e-07 4.112500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 198 319 CA_ABeta_24 C_ABeta_25 1 0.000000e+00 1.161251e-05 ; 0.387921 -1.161251e-05 9.999998e-01 1.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 199 207 CA_ABeta_24 O_ABeta_25 1 0.000000e+00 5.687380e-06 ; 0.365518 -5.687380e-06 2.059671e-01 6.423130e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 199 208 CA_ABeta_24 N_ABeta_26 1 0.000000e+00 5.588005e-06 ; 0.364982 -5.588005e-06 8.022822e-01 3.761661e-01 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 199 209 @@ -39884,7 +39185,7 @@ CG1_ABeta_24 N_ABeta_39 1 8.770707e-04 1.527256e-06 ; 0.346854 1.259208e- CG1_ABeta_24 CA_ABeta_39 1 3.046268e-03 1.414003e-05 ; 0.408426 1.640688e-01 9.918580e-03 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 201 293 CG1_ABeta_24 CB_ABeta_39 1 2.357619e-03 7.877492e-06 ; 0.386651 1.764003e-01 1.397483e-02 9.623250e-05 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 201 294 CG1_ABeta_24 CG1_ABeta_39 1 1.009318e-03 1.734830e-06 ; 0.346103 1.468044e-01 1.108732e-02 1.871650e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 201 295 -CG1_ABeta_24 CG2_ABeta_39 1 1.144599e-03 1.971550e-06 ; 0.346226 1.661266e-01 1.050258e-02 7.845000e-05 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 201 296 +CG1_ABeta_24 CG2_ABeta_39 1 1.009318e-03 1.734830e-06 ; 0.346103 1.468044e-01 1.108732e-02 1.871650e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 201 296 CG1_ABeta_24 C_ABeta_39 1 1.202265e-03 2.578167e-06 ; 0.359103 1.401616e-01 5.102460e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 201 297 CG1_ABeta_24 O_ABeta_39 1 4.369014e-04 3.445157e-07 ; 0.303951 1.385153e-01 4.874185e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 201 298 CG1_ABeta_24 N_ABeta_40 1 1.071809e-03 2.308388e-06 ; 0.359362 1.244130e-01 3.293227e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 201 299 @@ -39985,7 +39286,7 @@ CG2_ABeta_24 N_ABeta_36 1 1.055274e-03 2.124828e-06 ; 0.355353 1.310229e- CG2_ABeta_24 CA_ABeta_36 1 3.506774e-03 1.615949e-05 ; 0.407931 1.902514e-01 2.053967e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 202 278 CG2_ABeta_24 CB_ABeta_36 1 2.802089e-03 9.015371e-06 ; 0.384223 2.177309e-01 4.409581e-02 0.000000e+00 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 202 279 CG2_ABeta_24 CG1_ABeta_36 1 1.420832e-03 2.468821e-06 ; 0.346730 2.044260e-01 3.046110e-02 9.989750e-05 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 280 -CG2_ABeta_24 CG2_ABeta_36 1 1.476844e-03 2.567096e-06 ; 0.346751 2.124062e-01 3.802804e-02 1.605000e-06 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 281 +CG2_ABeta_24 CG2_ABeta_36 1 1.420832e-03 2.468821e-06 ; 0.346730 2.044260e-01 3.046110e-02 9.989750e-05 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 281 CG2_ABeta_24 C_ABeta_36 1 1.531408e-03 3.880048e-06 ; 0.369225 1.511070e-01 6.917365e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 202 282 CG2_ABeta_24 O_ABeta_36 1 4.877952e-04 4.430485e-07 ; 0.311197 1.342653e-01 4.330962e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 202 283 CG2_ABeta_24 N_ABeta_37 1 1.150133e-03 2.025100e-06 ; 0.347496 1.633013e-01 9.709180e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 202 284 @@ -40007,7 +39308,7 @@ CG2_ABeta_24 N_ABeta_40 1 1.071809e-03 2.308388e-06 ; 0.359362 1.244130e- CG2_ABeta_24 CA_ABeta_40 1 4.442993e-03 2.318262e-05 ; 0.416468 2.128770e-01 3.852906e-02 9.300000e-07 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 202 300 CG2_ABeta_24 CB_ABeta_40 1 2.908759e-03 1.014918e-05 ; 0.389452 2.084129e-01 6.671369e-02 2.031025e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 202 301 CG2_ABeta_24 CG1_ABeta_40 1 1.186594e-03 1.752104e-06 ; 0.337450 2.009020e-01 7.636245e-02 2.864650e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 302 -CG2_ABeta_24 CG2_ABeta_40 1 1.338525e-03 2.041016e-06 ; 0.339263 2.194554e-01 8.218284e-02 1.840550e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 303 +CG2_ABeta_24 CG2_ABeta_40 1 1.186594e-03 1.752104e-06 ; 0.337450 2.009020e-01 7.636245e-02 2.864650e-04 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 202 303 CG2_ABeta_24 C_ABeta_40 1 2.126569e-03 6.369480e-06 ; 0.379668 1.774987e-01 1.440819e-02 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 202 304 CG2_ABeta_24 O_ABeta_40 1 5.082774e-04 4.229969e-07 ; 0.306695 1.526878e-01 7.228175e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 202 305 CG2_ABeta_24 N_ABeta_41 1 1.705587e-03 4.209655e-06 ; 0.367617 1.727592e-01 1.262938e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 202 306 @@ -40690,12 +39991,10 @@ CG2_ABeta_24 O2_ABeta_42 1 6.312398e-04 7.719457e-07 ; 0.327013 1.290452e- N_ABeta_26 CG_ABeta_34 1 2.643411e-03 1.248096e-05 ; 0.409588 1.399656e-01 5.074730e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 209 264 N_ABeta_26 CD1_ABeta_34 1 8.805772e-04 1.364536e-06 ; 0.340175 1.420659e-01 5.379892e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 209 265 N_ABeta_26 CD2_ABeta_34 1 8.805772e-04 1.364536e-06 ; 0.340175 1.420659e-01 5.379892e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 209 266 - N_ABeta_26 N_ABeta_35 1 0.000000e+00 1.054147e-06 ; 0.317620 -1.054147e-06 1.589250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 209 269 N_ABeta_26 CB_ABeta_35 1 7.730357e-04 2.113650e-06 ; 0.373943 7.068155e-02 7.393275e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 209 271 N_ABeta_26 CG_ABeta_35 1 9.437608e-04 2.860500e-06 ; 0.380420 7.784343e-02 9.022225e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 209 272 N_ABeta_26 SD_ABeta_35 1 5.366845e-04 6.854281e-07 ; 0.329388 1.050549e-01 1.922562e-03 0.000000e+00 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 209 273 N_ABeta_26 CE_ABeta_35 1 8.512758e-04 1.473747e-06 ; 0.346518 1.229299e-01 3.160197e-03 8.431000e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 209 274 - N_ABeta_26 N_ABeta_36 1 0.000000e+00 9.115933e-07 ; 0.313798 -9.115933e-07 7.081750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 209 277 N_ABeta_26 CA_ABeta_36 1 5.041806e-03 3.901389e-05 ; 0.444739 1.628895e-01 9.598632e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 209 278 N_ABeta_26 CB_ABeta_36 1 3.260643e-03 1.147790e-05 ; 0.390026 2.315710e-01 6.479043e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 209 279 N_ABeta_26 CG1_ABeta_36 1 1.506176e-03 2.736572e-06 ; 0.349319 2.072453e-01 3.294488e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 209 280 @@ -41253,9 +40552,6 @@ CG2_ABeta_24 O2_ABeta_42 1 6.312398e-04 7.719457e-07 ; 0.327013 1.290452e- N_ABeta_27 CG_ABeta_35 1 1.007314e-03 3.071061e-06 ; 0.380791 8.260029e-02 1.029795e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 215 272 N_ABeta_27 SD_ABeta_35 1 4.942897e-04 5.606778e-07 ; 0.322940 1.089406e-01 2.141900e-03 0.000000e+00 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 215 273 N_ABeta_27 CE_ABeta_35 1 1.022171e-03 2.036320e-06 ; 0.354721 1.282748e-01 3.666502e-03 2.405750e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 215 274 - N_ABeta_27 C_ABeta_35 1 0.000000e+00 1.622573e-06 ; 0.329243 -1.622573e-06 5.165000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 215 275 - N_ABeta_27 O_ABeta_35 1 0.000000e+00 4.992431e-07 ; 0.298442 -4.992431e-07 7.163250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 215 276 - N_ABeta_27 N_ABeta_36 1 0.000000e+00 1.092649e-06 ; 0.318571 -1.092649e-06 1.061500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 215 277 N_ABeta_27 CA_ABeta_36 1 4.549566e-03 4.122388e-05 ; 0.456594 1.255252e-01 3.396655e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 215 278 N_ABeta_27 CB_ABeta_36 1 4.574613e-03 2.341893e-05 ; 0.415147 2.233992e-01 5.162248e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 215 279 N_ABeta_27 CG1_ABeta_36 1 9.857851e-04 1.403047e-06 ; 0.335389 1.731539e-01 1.276875e-02 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 215 280 @@ -41980,18 +41276,13 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- N_ABeta_28 CG_ABeta_34 1 2.959878e-03 1.455603e-05 ; 0.412377 1.504681e-01 6.795587e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 223 264 N_ABeta_28 CD1_ABeta_34 1 9.746734e-04 1.541053e-06 ; 0.341318 1.541135e-01 7.520432e-03 2.605500e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 223 265 N_ABeta_28 CD2_ABeta_34 1 9.746734e-04 1.541053e-06 ; 0.341318 1.541135e-01 7.520432e-03 2.605500e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 223 266 - N_ABeta_28 N_ABeta_35 1 0.000000e+00 9.602154e-07 ; 0.315160 -9.602154e-07 4.254000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 223 269 N_ABeta_28 CB_ABeta_35 1 1.046918e-03 3.382598e-06 ; 0.384494 8.100552e-02 9.851325e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 223 271 N_ABeta_28 CG_ABeta_35 1 1.185957e-03 3.706939e-06 ; 0.382376 9.485548e-02 1.447862e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 223 272 N_ABeta_28 SD_ABeta_35 1 7.120980e-04 1.024206e-06 ; 0.335976 1.237749e-01 3.235315e-03 0.000000e+00 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 223 273 N_ABeta_28 CE_ABeta_35 1 1.042066e-03 2.030021e-06 ; 0.353401 1.337304e-01 4.267025e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 223 274 - N_ABeta_28 C_ABeta_35 1 0.000000e+00 1.715577e-06 ; 0.330776 -1.715577e-06 2.933250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 223 275 - N_ABeta_28 O_ABeta_35 1 0.000000e+00 5.152913e-07 ; 0.299229 -5.152913e-07 5.270750e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 223 276 - N_ABeta_28 N_ABeta_36 1 0.000000e+00 9.616047e-07 ; 0.315198 -9.616047e-07 4.192500e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 223 277 N_ABeta_28 CB_ABeta_36 1 4.441420e-03 2.673360e-05 ; 0.426504 1.844702e-01 1.748992e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 223 279 N_ABeta_28 CG1_ABeta_36 1 1.179346e-03 2.167895e-06 ; 0.349998 1.603926e-01 8.954912e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 223 280 N_ABeta_28 CG2_ABeta_36 1 1.179346e-03 2.167895e-06 ; 0.349998 1.603926e-01 8.954912e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 223 281 - N_ABeta_28 N_ABeta_37 1 0.000000e+00 9.334497e-07 ; 0.314418 -9.334497e-07 5.631750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 223 284 N_ABeta_28 CA_ABeta_37 1 5.717289e-04 1.094071e-06 ; 0.352351 7.469209e-02 8.265375e-04 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 223 285 N_ABeta_28 O_ABeta_37 1 1.082587e-04 3.294124e-08 ; 0.259346 8.894592e-02 1.228490e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 223 287 N_ABeta_28 CA_ABeta_38 1 1.069847e-03 3.195340e-06 ; 0.379489 8.955023e-02 1.249305e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 223 289 @@ -42583,7 +41874,6 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- C_ABeta_28 CG_ABeta_35 1 2.124499e-03 7.683767e-06 ; 0.391790 1.468516e-01 6.145530e-03 0.000000e+00 0.000725 0.000104 6.333961e-06 0.534779 True native_MD 230 272 C_ABeta_28 SD_ABeta_35 1 1.416371e-03 3.385378e-06 ; 0.365655 1.481451e-01 6.370547e-03 0.000000e+00 0.000725 0.000104 2.660570e-06 0.497488 True native_MD 230 273 C_ABeta_28 CE_ABeta_35 1 1.716425e-03 4.345040e-06 ; 0.369172 1.695102e-01 1.153856e-02 9.998000e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 230 274 - C_ABeta_28 O_ABeta_35 1 0.000000e+00 8.496950e-07 ; 0.311965 -8.496950e-07 8.049250e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 230 276 C_ABeta_28 N_ABeta_36 1 6.181347e-04 1.296570e-06 ; 0.357782 7.367334e-02 8.034550e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 230 277 C_ABeta_28 CA_ABeta_36 1 2.477397e-03 1.646109e-05 ; 0.433588 9.321213e-02 1.383198e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 230 278 C_ABeta_28 CB_ABeta_36 1 3.609659e-03 2.054913e-05 ; 0.422559 1.585182e-01 8.500172e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 230 279 @@ -42745,7 +42035,6 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- N_ABeta_29 CG_ABeta_35 1 1.349243e-03 3.508613e-06 ; 0.370829 1.297134e-01 3.816117e-03 1.000650e-04 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 232 272 N_ABeta_29 SD_ABeta_35 1 6.686734e-04 8.436017e-07 ; 0.328716 1.325045e-01 4.124047e-03 7.710250e-05 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 232 273 N_ABeta_29 CE_ABeta_35 1 1.056538e-03 1.877308e-06 ; 0.348023 1.486534e-01 6.461232e-03 7.110250e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 232 274 - N_ABeta_29 O_ABeta_35 1 0.000000e+00 4.957068e-07 ; 0.298265 -4.957068e-07 7.664250e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 232 276 N_ABeta_29 CB_ABeta_36 1 1.936513e-03 8.297832e-06 ; 0.403018 1.129838e-01 2.396728e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 232 279 N_ABeta_29 CG1_ABeta_36 1 9.036423e-04 1.644996e-06 ; 0.349431 1.240990e-01 3.264602e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 232 280 N_ABeta_29 CG2_ABeta_36 1 9.036423e-04 1.644996e-06 ; 0.349431 1.240990e-01 3.264602e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 232 281 @@ -43300,8 +42589,6 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- C_ABeta_30 O_ABeta_41 1 4.580260e-04 6.936803e-07 ; 0.338879 7.560682e-02 8.478275e-04 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 239 313 C_ABeta_30 CA_ABeta_42 1 3.283219e-03 2.035170e-05 ; 0.428598 1.324155e-01 4.113858e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 239 315 C_ABeta_30 CB_ABeta_42 1 1.307281e-03 3.112912e-06 ; 0.365426 1.372496e-01 4.705645e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 239 316 - C_ABeta_30 O1_ABeta_42 1 0.000000e+00 6.805726e-07 ; 0.306248 -6.805726e-07 8.889750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 239 318 - C_ABeta_30 O2_ABeta_42 1 0.000000e+00 6.805726e-07 ; 0.306248 -6.805726e-07 8.889750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 239 319 O_ABeta_30 O_ABeta_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 240 240 O_ABeta_30 CB_ABeta_31 1 0.000000e+00 3.232056e-06 ; 0.348704 -3.232056e-06 1.000000e+00 1.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 240 243 O_ABeta_30 CG1_ABeta_31 1 0.000000e+00 2.023813e-06 ; 0.335362 -2.023813e-06 4.431743e-01 5.056088e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 240 244 @@ -43399,16 +42686,11 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- N_ABeta_31 CB_ABeta_36 1 1.877968e-03 8.546207e-06 ; 0.407081 1.031676e-01 1.824282e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 241 279 N_ABeta_31 CG1_ABeta_36 1 9.402006e-04 1.958810e-06 ; 0.357379 1.128207e-01 2.385885e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 280 N_ABeta_31 CG2_ABeta_36 1 9.402006e-04 1.958810e-06 ; 0.357379 1.128207e-01 2.385885e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 281 - N_ABeta_31 N_ABeta_37 1 0.000000e+00 9.717320e-07 ; 0.315473 -9.717320e-07 3.770250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 241 284 - N_ABeta_31 C_ABeta_37 1 0.000000e+00 1.511793e-06 ; 0.327309 -1.511793e-06 1.013350e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 241 286 - N_ABeta_31 O_ABeta_37 1 0.000000e+00 4.973164e-07 ; 0.298345 -4.973164e-07 7.432000e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 241 287 - N_ABeta_31 N_ABeta_38 1 0.000000e+00 9.346086e-07 ; 0.314451 -9.346086e-07 5.563750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 241 288 N_ABeta_31 CA_ABeta_38 1 1.354968e-03 4.306401e-06 ; 0.383440 1.065820e-01 2.005947e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 241 289 N_ABeta_31 CA_ABeta_39 1 1.974830e-03 1.169298e-05 ; 0.425336 8.338237e-02 1.052432e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 241 293 N_ABeta_31 CB_ABeta_39 1 2.137471e-03 1.154059e-05 ; 0.418846 9.897203e-02 1.623427e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 241 294 N_ABeta_31 CG1_ABeta_39 1 7.467614e-04 1.586061e-06 ; 0.358528 8.789899e-02 1.193247e-03 2.772000e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 295 N_ABeta_31 CG2_ABeta_39 1 7.467614e-04 1.586061e-06 ; 0.358528 8.789899e-02 1.193247e-03 2.772000e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 296 - N_ABeta_31 N_ABeta_40 1 0.000000e+00 1.057631e-06 ; 0.317708 -1.057631e-06 1.532250e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 241 299 N_ABeta_31 CA_ABeta_40 1 2.400167e-03 1.551449e-05 ; 0.431601 9.282939e-02 1.368557e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 241 300 N_ABeta_31 CB_ABeta_40 1 3.500388e-03 2.292603e-05 ; 0.432549 1.336114e-01 4.252932e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 241 301 N_ABeta_31 CG1_ABeta_40 1 1.178906e-03 2.411287e-06 ; 0.356283 1.440952e-01 5.692155e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 302 @@ -43419,9 +42701,6 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- N_ABeta_31 CG2_ABeta_41 1 6.252144e-04 1.327944e-06 ; 0.358530 7.358987e-02 8.015925e-04 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 310 N_ABeta_31 CD_ABeta_41 1 8.724313e-04 1.526967e-06 ; 0.347149 1.246157e-01 3.311845e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 311 N_ABeta_31 CB_ABeta_42 1 6.299475e-04 1.207200e-06 ; 0.352435 8.218065e-02 1.017850e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 241 316 - N_ABeta_31 C_ABeta_42 1 0.000000e+00 1.951154e-06 ; 0.334342 -1.951154e-06 6.997500e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 241 317 - N_ABeta_31 O1_ABeta_42 1 0.000000e+00 4.449411e-07 ; 0.295591 -4.449411e-07 2.732500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 241 318 - N_ABeta_31 O2_ABeta_42 1 0.000000e+00 4.449411e-07 ; 0.295591 -4.449411e-07 2.732500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 241 319 CA_ABeta_31 CB_ABeta_32 1 0.000000e+00 6.568655e-05 ; 0.448184 -6.568655e-05 1.000000e+00 9.999968e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 242 251 CA_ABeta_31 CG1_ABeta_32 1 0.000000e+00 3.990283e-05 ; 0.429949 -3.990283e-05 7.684841e-01 8.882479e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 242 252 CA_ABeta_31 CG2_ABeta_32 1 0.000000e+00 2.499308e-05 ; 0.413509 -2.499308e-05 6.385729e-01 4.716223e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 242 253 @@ -43486,8 +42765,6 @@ ND2_ABeta_27 O2_ABeta_42 1 1.115397e-04 2.914696e-08 ; 0.252849 1.067102e- CA_ABeta_31 O_ABeta_41 1 4.585176e-04 4.950591e-07 ; 0.320295 1.061683e-01 1.983010e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 242 313 CA_ABeta_31 CA_ABeta_42 1 6.497299e-03 7.938196e-05 ; 0.479916 1.329486e-01 4.175285e-03 9.994250e-05 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 242 315 CA_ABeta_31 CB_ABeta_42 1 2.674572e-03 1.307812e-05 ; 0.411985 1.367424e-01 4.639747e-03 1.000475e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 242 316 - CA_ABeta_31 O1_ABeta_42 1 0.000000e+00 3.496530e-06 ; 0.350997 -3.496530e-06 7.181250e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 242 318 - CA_ABeta_31 O2_ABeta_42 1 0.000000e+00 3.496530e-06 ; 0.350997 -3.496530e-06 7.181250e-05 0.000000e+00 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 242 319 CB_ABeta_31 CA_ABeta_32 1 0.000000e+00 4.846282e-05 ; 0.436969 -4.846282e-05 9.999995e-01 1.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 243 250 CB_ABeta_31 CB_ABeta_32 1 0.000000e+00 3.593721e-05 ; 0.426215 -3.593721e-05 9.999356e-01 9.987455e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 243 251 CB_ABeta_31 CG1_ABeta_32 1 0.000000e+00 1.568283e-05 ; 0.397758 -1.568283e-05 5.024093e-01 4.491316e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 243 252 @@ -43812,7 +43089,6 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- C_ABeta_31 CG2_ABeta_39 1 1.577592e-03 4.280784e-06 ; 0.373469 1.453469e-01 5.893735e-03 9.989250e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 247 296 C_ABeta_31 C_ABeta_39 1 1.378245e-03 6.699656e-06 ; 0.411580 7.088275e-02 7.434750e-04 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 247 297 C_ABeta_31 O_ABeta_39 1 3.861636e-04 4.375003e-07 ; 0.322875 8.521271e-02 1.107375e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 247 298 - C_ABeta_31 N_ABeta_40 1 0.000000e+00 1.522737e-06 ; 0.327506 -1.522737e-06 9.480750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 247 299 C_ABeta_31 CA_ABeta_40 1 3.454609e-03 2.785751e-05 ; 0.447807 1.071015e-01 2.035132e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 247 300 C_ABeta_31 CB_ABeta_40 1 4.417614e-03 3.009297e-05 ; 0.435391 1.621251e-01 9.396812e-03 1.000650e-04 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 247 301 C_ABeta_31 CG1_ABeta_40 1 1.758623e-03 4.593453e-06 ; 0.371103 1.683240e-01 1.116425e-02 9.881000e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 247 302 @@ -43826,9 +43102,6 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- C_ABeta_31 O_ABeta_41 1 7.514831e-04 1.152958e-06 ; 0.339611 1.224518e-01 3.118465e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 247 313 C_ABeta_31 CA_ABeta_42 1 2.776801e-03 1.978968e-05 ; 0.438681 9.740709e-02 1.554307e-03 8.215000e-05 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 247 315 C_ABeta_31 CB_ABeta_42 1 9.712345e-04 2.208598e-06 ; 0.362631 1.067755e-01 2.016770e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 247 316 - C_ABeta_31 C_ABeta_42 1 0.000000e+00 3.116275e-06 ; 0.347645 -3.116275e-06 1.665500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 247 317 - C_ABeta_31 O1_ABeta_42 1 0.000000e+00 8.539519e-07 ; 0.312095 -8.539519e-07 8.257500e-06 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 247 318 - C_ABeta_31 O2_ABeta_42 1 0.000000e+00 8.539519e-07 ; 0.312095 -8.539519e-07 8.257500e-06 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 247 319 O_ABeta_31 O_ABeta_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 248 O_ABeta_31 CB_ABeta_32 1 0.000000e+00 3.216836e-06 ; 0.348567 -3.216836e-06 1.000000e+00 9.999912e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 248 251 O_ABeta_31 CG1_ABeta_32 1 0.000000e+00 4.843180e-06 ; 0.360657 -4.843180e-06 3.908203e-01 5.037017e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 248 252 @@ -43903,7 +43176,6 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- N_ABeta_32 CG_ABeta_34 1 2.955027e-03 2.184630e-05 ; 0.441370 9.992750e-02 6.863469e-02 4.265407e-03 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 264 N_ABeta_32 CD1_ABeta_34 1 1.104275e-03 2.660471e-06 ; 0.366140 1.145871e-01 4.331202e-03 1.790675e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 265 N_ABeta_32 CD2_ABeta_34 1 1.104275e-03 2.660471e-06 ; 0.366140 1.145871e-01 4.331202e-03 1.790675e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 266 - N_ABeta_32 C_ABeta_34 1 0.000000e+00 1.623851e-06 ; 0.329265 -1.623851e-06 5.125000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 267 N_ABeta_32 N_ABeta_35 1 2.279974e-03 8.622864e-06 ; 0.394718 1.507121e-01 6.841835e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 249 269 N_ABeta_32 CA_ABeta_35 1 8.893742e-03 9.271361e-05 ; 0.467387 2.132876e-01 3.897141e-02 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 270 N_ABeta_32 CB_ABeta_35 1 5.555936e-03 3.092967e-05 ; 0.420988 2.495050e-01 1.066734e-01 2.300750e-05 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 249 271 @@ -43911,12 +43183,10 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- N_ABeta_32 SD_ABeta_35 1 2.309300e-03 5.863077e-06 ; 0.369352 2.273920e-01 5.768337e-02 6.660250e-05 0.000725 0.000104 1.544132e-06 0.475436 True native_MD 249 273 N_ABeta_32 CE_ABeta_35 1 1.976595e-03 5.868208e-06 ; 0.379109 1.664446e-01 1.038702e-01 1.015642e-03 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 274 N_ABeta_32 O_ABeta_35 1 2.171694e-04 9.292090e-08 ; 0.274506 1.268890e-01 3.527920e-03 9.993750e-05 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 249 276 - N_ABeta_32 N_ABeta_36 1 0.000000e+00 8.972840e-07 ; 0.313384 -8.972840e-07 8.227750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 249 277 N_ABeta_32 CA_ABeta_36 1 3.149067e-03 2.492176e-05 ; 0.446409 9.947755e-02 1.646405e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 278 N_ABeta_32 CB_ABeta_36 1 2.707559e-03 1.150343e-05 ; 0.402447 1.593194e-01 8.691640e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 279 N_ABeta_32 CG1_ABeta_36 1 1.443244e-03 3.325538e-06 ; 0.363430 1.565877e-01 8.055968e-03 5.412500e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 280 N_ABeta_32 CG2_ABeta_36 1 1.443244e-03 3.325538e-06 ; 0.363430 1.565877e-01 8.055968e-03 5.412500e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 281 - N_ABeta_32 C_ABeta_36 1 0.000000e+00 1.572643e-06 ; 0.328387 -1.572643e-06 6.998250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 282 N_ABeta_32 CA_ABeta_37 1 1.470221e-03 5.233736e-06 ; 0.390755 1.032508e-01 1.828507e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 249 285 N_ABeta_32 N_ABeta_38 1 9.065719e-04 2.397759e-06 ; 0.371878 8.569174e-02 1.122222e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 249 288 N_ABeta_32 CA_ABeta_38 1 1.852077e-03 5.197317e-06 ; 0.375566 1.649981e-01 1.017817e-02 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 249 289 @@ -43927,12 +43197,10 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- N_ABeta_32 CG2_ABeta_39 1 9.440012e-04 1.707376e-06 ; 0.349054 1.304836e-01 3.898720e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 296 N_ABeta_32 C_ABeta_39 1 5.421645e-04 9.886065e-07 ; 0.349528 7.433249e-02 8.183150e-04 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 297 N_ABeta_32 O_ABeta_39 1 8.468022e-05 2.227454e-08 ; 0.253127 8.048136e-02 9.708800e-04 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 249 298 - N_ABeta_32 N_ABeta_40 1 0.000000e+00 1.047496e-06 ; 0.317453 -1.047496e-06 1.704000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 249 299 N_ABeta_32 CA_ABeta_40 1 2.842513e-03 2.246850e-05 ; 0.446319 8.990234e-02 1.261595e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 300 N_ABeta_32 CB_ABeta_40 1 3.232860e-03 1.874236e-05 ; 0.423844 1.394086e-01 4.996750e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 301 N_ABeta_32 CG1_ABeta_40 1 1.167368e-03 2.401009e-06 ; 0.356613 1.418933e-01 5.354142e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 302 N_ABeta_32 CG2_ABeta_40 1 1.167368e-03 2.401009e-06 ; 0.356613 1.418933e-01 5.354142e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 303 - N_ABeta_32 C_ABeta_40 1 0.000000e+00 1.539631e-06 ; 0.327807 -1.539631e-06 8.554750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 304 N_ABeta_32 CA_ABeta_41 1 2.470983e-03 1.710373e-05 ; 0.436553 8.924602e-02 1.238783e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 307 N_ABeta_32 CB_ABeta_41 1 3.800142e-03 2.633713e-05 ; 0.436645 1.370791e-01 4.683387e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 308 N_ABeta_32 CG1_ABeta_41 1 1.110875e-03 3.410681e-06 ; 0.381238 9.045430e-02 1.281105e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 249 309 @@ -43940,12 +43208,8 @@ CG2_ABeta_31 C_ABeta_42 1 9.501401e-04 3.148409e-06 ; 0.386116 7.168432e- N_ABeta_32 CD_ABeta_41 1 9.594595e-04 2.251491e-06 ; 0.364536 1.022170e-01 3.042840e-03 1.774400e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 311 N_ABeta_32 C_ABeta_41 1 8.076483e-04 1.941539e-06 ; 0.366005 8.399209e-02 1.070425e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 312 N_ABeta_32 O_ABeta_41 1 1.486261e-04 5.082802e-08 ; 0.264445 1.086494e-01 2.124627e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 249 313 - N_ABeta_32 N_ABeta_42 1 0.000000e+00 1.015460e-06 ; 0.316632 -1.015460e-06 2.384000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 249 314 N_ABeta_32 CA_ABeta_42 1 3.013977e-03 2.307013e-05 ; 0.443934 9.843959e-02 1.599572e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 249 315 N_ABeta_32 CB_ABeta_42 1 7.343351e-04 1.410084e-06 ; 0.352554 9.560566e-02 1.478377e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 249 316 - N_ABeta_32 C_ABeta_42 1 0.000000e+00 1.879321e-06 ; 0.333299 -1.879321e-06 1.083250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 249 317 - N_ABeta_32 O1_ABeta_42 1 0.000000e+00 4.929553e-07 ; 0.298127 -4.929553e-07 8.792500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 249 318 - N_ABeta_32 O2_ABeta_42 1 0.000000e+00 4.929553e-07 ; 0.298127 -4.929553e-07 8.792500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 249 319 CA_ABeta_32 C_ABeta_33 1 0.000000e+00 1.089628e-05 ; 0.385869 -1.089628e-05 9.999996e-01 1.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 250 259 CA_ABeta_32 O_ABeta_33 1 0.000000e+00 5.076241e-06 ; 0.362072 -5.076241e-06 3.773244e-01 7.221062e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 250 260 CA_ABeta_32 N_ABeta_34 1 0.000000e+00 4.630920e-06 ; 0.359312 -4.630920e-06 6.302256e-01 2.946274e-01 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 250 261 @@ -44312,9 +43576,6 @@ CG2_ABeta_32 O2_ABeta_42 1 4.030722e-04 4.098255e-07 ; 0.317105 9.910754e- C_ABeta_32 O_ABeta_41 1 6.731922e-04 7.557305e-07 ; 0.322382 1.499171e-01 6.692272e-03 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 255 313 C_ABeta_32 CA_ABeta_42 1 4.551269e-03 3.614103e-05 ; 0.446661 1.432862e-01 5.565550e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 255 315 C_ABeta_32 CB_ABeta_42 1 1.388693e-03 3.545543e-06 ; 0.369697 1.359784e-01 4.542227e-03 0.000000e+00 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 255 316 - C_ABeta_32 C_ABeta_42 1 0.000000e+00 2.634345e-06 ; 0.342812 -2.634345e-06 9.131250e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 255 317 - C_ABeta_32 O1_ABeta_42 1 0.000000e+00 7.090405e-07 ; 0.307295 -7.090405e-07 6.017750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 255 318 - C_ABeta_32 O2_ABeta_42 1 0.000000e+00 7.090405e-07 ; 0.307295 -7.090405e-07 6.017750e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 255 319 O_ABeta_32 O_ABeta_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 256 256 O_ABeta_32 C_ABeta_33 1 0.000000e+00 3.717343e-07 ; 0.291196 -3.717343e-07 9.999840e-01 9.976997e-01 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 256 259 O_ABeta_32 O_ABeta_33 1 0.000000e+00 1.076614e-06 ; 0.318179 -1.076614e-06 9.974943e-01 9.625356e-01 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 256 260 @@ -44369,7 +43630,6 @@ CG2_ABeta_32 O2_ABeta_42 1 4.030722e-04 4.098255e-07 ; 0.317105 9.910754e- O_ABeta_32 O_ABeta_41 1 9.005246e-04 1.279901e-06 ; 0.335310 1.583999e-01 8.472260e-03 0.000000e+00 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 256 313 O_ABeta_32 CA_ABeta_42 1 6.835273e-04 1.258065e-06 ; 0.350072 9.284287e-02 1.369070e-03 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 256 315 O_ABeta_32 CB_ABeta_42 1 3.764726e-04 3.208070e-07 ; 0.307906 1.104493e-01 2.233655e-03 0.000000e+00 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 256 316 - O_ABeta_32 C_ABeta_42 1 0.000000e+00 8.836762e-07 ; 0.312986 -8.836762e-07 5.521000e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 256 317 O_ABeta_32 O1_ABeta_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 256 318 O_ABeta_32 O2_ABeta_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 256 319 N_ABeta_33 CA_ABeta_34 1 0.000000e+00 4.300643e-06 ; 0.357104 -4.300643e-06 9.999995e-01 9.998902e-01 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 257 262 @@ -44635,9 +43895,6 @@ CG2_ABeta_32 O2_ABeta_42 1 4.030722e-04 4.098255e-07 ; 0.317105 9.910754e- N_ABeta_34 O_ABeta_41 1 1.787629e-04 5.439665e-08 ; 0.259348 1.468664e-01 6.148052e-03 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 261 313 N_ABeta_34 CA_ABeta_42 1 2.831557e-03 1.746199e-05 ; 0.428231 1.147881e-01 2.520030e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 261 315 N_ABeta_34 CB_ABeta_42 1 7.718116e-04 1.276553e-06 ; 0.343891 1.166605e-01 2.654687e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 261 316 - N_ABeta_34 C_ABeta_42 1 0.000000e+00 1.529263e-06 ; 0.327622 -1.529263e-06 9.111750e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 261 317 - N_ABeta_34 O1_ABeta_42 1 0.000000e+00 4.115967e-07 ; 0.293679 -4.115967e-07 6.005500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 261 318 - N_ABeta_34 O2_ABeta_42 1 0.000000e+00 4.115967e-07 ; 0.293679 -4.115967e-07 6.005500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 261 319 CA_ABeta_34 CB_ABeta_35 1 0.000000e+00 4.042339e-05 ; 0.430414 -4.042339e-05 9.999994e-01 9.999997e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 262 271 CA_ABeta_34 CG_ABeta_35 1 0.000000e+00 2.814071e-05 ; 0.417617 -2.814071e-05 7.817810e-01 8.561724e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 262 272 CA_ABeta_34 SD_ABeta_35 1 0.000000e+00 2.059430e-05 ; 0.406892 -2.059430e-05 2.537452e-01 9.334123e-02 0.000725 0.000104 1.336327e-05 0.569107 True native_MD 262 273 @@ -44684,8 +43941,6 @@ CG2_ABeta_32 O2_ABeta_42 1 4.030722e-04 4.098255e-07 ; 0.317105 9.910754e- CA_ABeta_34 N_ABeta_42 1 2.315188e-03 1.114539e-05 ; 0.410915 1.202312e-01 2.931757e-03 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 262 314 CA_ABeta_34 CA_ABeta_42 1 7.158877e-03 7.742180e-05 ; 0.470258 1.654880e-01 1.031777e-02 0.000000e+00 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 262 315 CA_ABeta_34 CB_ABeta_42 1 1.908659e-03 6.678595e-06 ; 0.389636 1.363678e-01 9.015145e-03 2.034175e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 262 316 - CA_ABeta_34 O1_ABeta_42 1 0.000000e+00 3.450236e-06 ; 0.350607 -3.450236e-06 8.148250e-05 2.318500e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 262 318 - CA_ABeta_34 O2_ABeta_42 1 0.000000e+00 3.450236e-06 ; 0.350607 -3.450236e-06 8.148250e-05 2.318500e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 262 319 CB_ABeta_34 CA_ABeta_35 1 0.000000e+00 2.415496e-05 ; 0.412335 -2.415496e-05 9.999985e-01 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 263 270 CB_ABeta_34 CB_ABeta_35 1 0.000000e+00 1.283407e-05 ; 0.391168 -1.283407e-05 8.235108e-01 5.263798e-01 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 263 271 CB_ABeta_34 CG_ABeta_35 1 0.000000e+00 9.207625e-06 ; 0.380492 -9.207625e-06 5.629785e-01 1.570386e-01 0.000725 0.000104 1.543890e-05 0.575996 True native_MD 263 272 @@ -44733,8 +43988,6 @@ CG2_ABeta_32 O2_ABeta_42 1 4.030722e-04 4.098255e-07 ; 0.317105 9.910754e- CB_ABeta_34 N_ABeta_42 1 1.676280e-03 5.613960e-06 ; 0.386801 1.251306e-01 3.359595e-03 0.000000e+00 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 263 314 CB_ABeta_34 CA_ABeta_42 1 3.590557e-03 2.064942e-05 ; 0.423277 1.560831e-01 1.041862e-02 1.358850e-04 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 263 315 CB_ABeta_34 CB_ABeta_42 1 1.342217e-03 3.492558e-06 ; 0.370869 1.289561e-01 1.082443e-02 3.001325e-04 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 263 316 - CB_ABeta_34 O1_ABeta_42 1 0.000000e+00 1.652699e-06 ; 0.329748 -1.652699e-06 9.204250e-05 2.760500e-05 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 263 318 - CB_ABeta_34 O2_ABeta_42 1 0.000000e+00 1.652699e-06 ; 0.329748 -1.652699e-06 9.204250e-05 2.760500e-05 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 263 319 CG_ABeta_34 O_ABeta_34 1 0.000000e+00 2.158786e-06 ; 0.337171 -2.158786e-06 9.999598e-01 9.992916e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 264 268 CG_ABeta_34 N_ABeta_35 1 0.000000e+00 8.006293e-06 ; 0.376085 -8.006293e-06 9.999996e-01 9.999696e-01 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 264 269 CG_ABeta_34 CA_ABeta_35 1 0.000000e+00 4.030369e-05 ; 0.430307 -4.030369e-05 9.973574e-01 9.905096e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 264 270 @@ -44933,9 +44186,6 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- C_ABeta_34 N_ABeta_42 1 9.220395e-04 2.286879e-06 ; 0.367916 9.293855e-02 1.372717e-03 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 267 314 C_ABeta_34 CA_ABeta_42 1 3.555850e-03 2.644549e-05 ; 0.441809 1.195295e-01 2.875120e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 267 315 C_ABeta_34 CB_ABeta_42 1 1.272085e-03 3.165496e-06 ; 0.368118 1.278000e-01 3.618412e-03 8.133000e-05 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 267 316 - C_ABeta_34 C_ABeta_42 1 0.000000e+00 3.011652e-06 ; 0.346657 -3.011652e-06 2.409750e-05 4.895000e-06 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 267 317 - C_ABeta_34 O1_ABeta_42 1 0.000000e+00 7.901809e-07 ; 0.310082 -7.901809e-07 1.979000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 267 318 - C_ABeta_34 O2_ABeta_42 1 0.000000e+00 7.901809e-07 ; 0.310082 -7.901809e-07 1.979000e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 267 319 O_ABeta_34 O_ABeta_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 268 268 O_ABeta_34 CB_ABeta_35 1 0.000000e+00 5.005939e-06 ; 0.361652 -5.005939e-06 1.000000e+00 9.999643e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 268 271 O_ABeta_34 CG_ABeta_35 1 0.000000e+00 7.757426e-06 ; 0.375097 -7.757426e-06 5.882263e-01 6.392250e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 268 272 @@ -45020,11 +44270,7 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- N_ABeta_35 CG1_ABeta_41 1 2.026086e-03 5.793774e-06 ; 0.376748 1.771309e-01 1.426160e-02 3.712500e-06 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 269 309 N_ABeta_35 CG2_ABeta_41 1 1.286480e-03 2.791694e-06 ; 0.359814 1.482103e-01 6.382107e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 269 310 N_ABeta_35 CD_ABeta_41 1 1.190044e-03 2.646574e-06 ; 0.361288 1.337773e-01 1.236472e-02 2.998325e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 269 311 - N_ABeta_35 N_ABeta_42 1 0.000000e+00 9.073738e-07 ; 0.313677 -9.073738e-07 7.402000e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 269 314 N_ABeta_35 CB_ABeta_42 1 7.339956e-04 1.504509e-06 ; 0.356410 8.952250e-02 1.248342e-03 3.334000e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 269 316 - N_ABeta_35 C_ABeta_42 1 0.000000e+00 1.917449e-06 ; 0.333857 -1.917449e-06 8.590000e-06 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 269 317 - N_ABeta_35 O1_ABeta_42 1 0.000000e+00 4.981494e-07 ; 0.298387 -4.981494e-07 7.777500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 269 318 - N_ABeta_35 O2_ABeta_42 1 0.000000e+00 4.981494e-07 ; 0.298387 -4.981494e-07 7.777500e-06 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 269 319 CA_ABeta_35 CE_ABeta_35 1 0.000000e+00 1.700969e-05 ; 0.400459 -1.700969e-05 1.000000e+00 9.999995e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 270 274 CA_ABeta_35 CB_ABeta_36 1 0.000000e+00 6.656949e-05 ; 0.448683 -6.656949e-05 9.999996e-01 9.999970e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 270 279 CA_ABeta_35 CG1_ABeta_36 1 0.000000e+00 2.188950e-05 ; 0.408965 -2.188950e-05 4.567818e-01 5.587736e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 270 280 @@ -45064,8 +44310,6 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- CA_ABeta_35 N_ABeta_42 1 2.240349e-03 1.169839e-05 ; 0.416519 1.072619e-01 2.044230e-03 9.998500e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 270 314 CA_ABeta_35 CA_ABeta_42 1 6.628041e-03 8.137429e-05 ; 0.480305 1.349656e-01 8.526400e-03 2.000375e-04 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 270 315 CA_ABeta_35 CB_ABeta_42 1 1.686456e-03 6.949201e-06 ; 0.400399 1.023188e-01 9.627235e-03 5.598150e-04 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 270 316 - CA_ABeta_35 O1_ABeta_42 1 0.000000e+00 3.513449e-06 ; 0.351138 -3.513449e-06 6.857250e-05 9.989750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 270 318 - CA_ABeta_35 O2_ABeta_42 1 0.000000e+00 3.513449e-06 ; 0.351138 -3.513449e-06 6.857250e-05 9.989750e-05 0.000725 0.000104 3.362209e-06 0.507287 True native_MD 270 319 CB_ABeta_35 CA_ABeta_36 1 0.000000e+00 2.635325e-05 ; 0.415339 -2.635325e-05 9.999994e-01 1.000000e+00 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 271 278 CB_ABeta_35 CB_ABeta_36 1 0.000000e+00 1.766527e-05 ; 0.401723 -1.766527e-05 9.323370e-01 8.957866e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 271 279 CB_ABeta_35 CG1_ABeta_36 1 0.000000e+00 7.069411e-06 ; 0.372205 -7.069411e-06 4.536849e-01 1.943116e-01 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 271 280 @@ -45105,8 +44349,6 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- CB_ABeta_35 N_ABeta_42 1 1.605708e-03 5.420187e-06 ; 0.387309 1.189211e-01 2.826897e-03 1.000675e-04 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 271 314 CB_ABeta_35 CA_ABeta_42 1 3.162628e-03 1.643977e-05 ; 0.416206 1.521040e-01 1.050967e-02 1.531075e-04 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 271 315 CB_ABeta_35 CB_ABeta_42 1 1.188907e-03 2.941584e-06 ; 0.367767 1.201308e-01 1.205865e-02 4.273350e-04 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 271 316 - CB_ABeta_35 O1_ABeta_42 1 0.000000e+00 1.662025e-06 ; 0.329903 -1.662025e-06 8.734000e-05 4.931250e-05 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 271 318 - CB_ABeta_35 O2_ABeta_42 1 0.000000e+00 1.662025e-06 ; 0.329903 -1.662025e-06 8.734000e-05 4.931250e-05 0.000725 0.000104 1.631652e-06 0.477625 True native_MD 271 319 CG_ABeta_35 O_ABeta_35 1 0.000000e+00 3.311809e-06 ; 0.349413 -3.311809e-06 9.834411e-01 9.697920e-01 0.000725 0.000104 2.015656e-06 0.486112 True native_MD 272 276 CG_ABeta_35 N_ABeta_36 1 0.000000e+00 6.100794e-06 ; 0.367662 -6.100794e-06 9.768290e-01 9.918602e-01 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 272 277 CG_ABeta_35 CA_ABeta_36 1 0.000000e+00 3.505073e-05 ; 0.425329 -3.505073e-05 6.926526e-01 8.104385e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 272 278 @@ -45270,9 +44512,6 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- C_ABeta_35 CD_ABeta_41 1 1.091206e-03 3.169196e-06 ; 0.377723 9.393007e-02 8.959807e-03 6.578575e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 275 311 C_ABeta_35 CA_ABeta_42 1 2.216944e-03 1.152205e-05 ; 0.416194 1.066399e-01 2.009180e-03 0.000000e+00 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 275 315 C_ABeta_35 CB_ABeta_42 1 1.070204e-03 2.242161e-06 ; 0.357712 1.277046e-01 3.608835e-03 2.755000e-06 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 275 316 - C_ABeta_35 C_ABeta_42 1 0.000000e+00 2.681171e-06 ; 0.343316 -2.681171e-06 7.739750e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 275 317 - C_ABeta_35 O1_ABeta_42 1 0.000000e+00 7.665621e-07 ; 0.309299 -7.665621e-07 2.735500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 275 318 - C_ABeta_35 O2_ABeta_42 1 0.000000e+00 7.665621e-07 ; 0.309299 -7.665621e-07 2.735500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 275 319 O_ABeta_35 O_ABeta_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 276 276 O_ABeta_35 CB_ABeta_36 1 0.000000e+00 3.701765e-06 ; 0.352669 -3.701765e-06 1.000000e+00 1.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 276 279 O_ABeta_35 CG1_ABeta_36 1 0.000000e+00 2.819709e-06 ; 0.344760 -2.819709e-06 5.128016e-01 3.818604e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 276 280 @@ -45339,13 +44578,8 @@ CD2_ABeta_34 C_ABeta_42 1 0.000000e+00 1.472701e-05 ; 0.395679 -1.472701e- N_ABeta_36 CG1_ABeta_41 1 2.195707e-03 6.668573e-06 ; 0.380548 1.807406e-01 1.835602e-02 1.206175e-04 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 277 309 N_ABeta_36 CG2_ABeta_41 1 1.847749e-03 5.219880e-06 ; 0.375984 1.635179e-01 9.767815e-03 0.000000e+00 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 277 310 N_ABeta_36 CD_ABeta_41 1 1.638446e-03 4.053241e-06 ; 0.367758 1.655777e-01 1.034353e-02 4.810000e-06 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 277 311 - N_ABeta_36 C_ABeta_41 1 0.000000e+00 1.641724e-06 ; 0.329565 -1.641724e-06 4.597000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 277 312 - N_ABeta_36 N_ABeta_42 1 0.000000e+00 9.402597e-07 ; 0.314609 -9.402597e-07 5.243750e-05 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 277 314 N_ABeta_36 CA_ABeta_42 1 1.970151e-03 1.344334e-05 ; 0.435513 7.218248e-02 7.708325e-04 0.000000e+00 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 277 315 N_ABeta_36 CB_ABeta_42 1 6.406775e-04 1.013433e-06 ; 0.341344 1.012567e-01 1.729892e-03 5.408500e-05 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 277 316 - N_ABeta_36 C_ABeta_42 1 0.000000e+00 1.703337e-06 ; 0.330579 -1.703337e-06 3.160000e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 277 317 - N_ABeta_36 O1_ABeta_42 1 0.000000e+00 4.537030e-07 ; 0.296072 -4.537030e-07 2.221750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 277 318 - N_ABeta_36 O2_ABeta_42 1 0.000000e+00 4.537030e-07 ; 0.296072 -4.537030e-07 2.221750e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 277 319 CA_ABeta_36 C_ABeta_37 1 0.000000e+00 1.115193e-05 ; 0.386615 -1.115193e-05 9.999994e-01 9.999968e-01 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 278 286 CA_ABeta_36 O_ABeta_37 1 0.000000e+00 3.756724e-06 ; 0.353102 -3.756724e-06 4.999551e-01 5.438231e-01 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 278 287 CA_ABeta_36 N_ABeta_38 1 0.000000e+00 6.411440e-06 ; 0.369187 -6.411440e-06 5.185969e-01 4.735120e-01 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 278 288 @@ -45423,7 +44657,7 @@ CG1_ABeta_36 O_ABeta_38 1 0.000000e+00 1.145381e-06 ; 0.319825 -1.145381e- CG1_ABeta_36 N_ABeta_39 1 0.000000e+00 8.086263e-07 ; 0.310679 -8.086263e-07 1.903239e-02 5.684897e-03 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 280 292 CG1_ABeta_36 CA_ABeta_39 1 0.000000e+00 4.494114e-06 ; 0.358416 -4.494114e-06 3.314081e-02 1.179024e-02 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 280 293 CG1_ABeta_36 CB_ABeta_39 1 0.000000e+00 5.583471e-06 ; 0.364957 -5.583471e-06 3.976746e-02 1.460493e-02 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 280 294 -CG1_ABeta_36 CG1_ABeta_39 1 0.000000e+00 3.591770e-06 ; 0.351784 -3.591770e-06 4.022660e-02 1.934909e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 280 295 +CG1_ABeta_36 CG1_ABeta_39 1 0.000000e+00 3.044527e-06 ; 0.346971 -3.044527e-06 3.765241e-02 1.507502e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 280 295 CG1_ABeta_36 CG2_ABeta_39 1 0.000000e+00 3.044527e-06 ; 0.346971 -3.044527e-06 3.765241e-02 1.507502e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 280 296 CG1_ABeta_36 C_ABeta_39 1 7.574573e-04 1.803454e-06 ; 0.365419 7.953369e-02 1.664639e-02 1.823827e-03 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 280 297 CG1_ABeta_36 O_ABeta_39 1 0.000000e+00 5.615877e-07 ; 0.301383 -5.615877e-07 2.466922e-02 7.513840e-03 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 280 298 @@ -45466,7 +44700,7 @@ CG2_ABeta_36 N_ABeta_40 1 1.293072e-03 2.659314e-06 ; 0.356608 1.571868e- CG2_ABeta_36 CA_ABeta_40 1 1.232132e-03 4.960514e-06 ; 0.398852 7.651175e-02 4.693508e-02 5.593065e-03 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 281 300 CG2_ABeta_36 CB_ABeta_40 1 0.000000e+00 3.041104e-06 ; 0.346939 -3.041104e-06 6.948563e-02 1.346796e-02 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 281 301 CG2_ABeta_36 CG1_ABeta_40 1 0.000000e+00 3.210874e-06 ; 0.348513 -3.210874e-06 4.719476e-02 1.201140e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 281 302 -CG2_ABeta_36 CG2_ABeta_40 1 0.000000e+00 4.645556e-06 ; 0.359407 -4.645556e-06 5.680247e-02 1.076286e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 281 303 +CG2_ABeta_36 CG2_ABeta_40 1 0.000000e+00 3.210874e-06 ; 0.348513 -3.210874e-06 4.719476e-02 1.201140e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 281 303 CG2_ABeta_36 C_ABeta_40 1 1.272882e-03 4.201240e-06 ; 0.385862 9.641372e-02 1.285421e-02 8.808250e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 281 304 CG2_ABeta_36 O_ABeta_40 1 2.742775e-04 2.607674e-07 ; 0.313577 7.212188e-02 1.258532e-02 1.694425e-03 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 281 305 CG2_ABeta_36 N_ABeta_41 1 8.748438e-04 1.932958e-06 ; 0.360896 9.898708e-02 5.600707e-03 3.572850e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 281 306 @@ -45536,10 +44770,8 @@ CG2_ABeta_36 C_ABeta_42 1 0.000000e+00 1.756109e-05 ; 0.401525 -1.756109e- O_ABeta_36 CG2_ABeta_41 1 3.227081e-04 3.084269e-07 ; 0.313851 8.441267e-02 7.704510e-03 7.370500e-04 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 283 310 O_ABeta_36 CD_ABeta_41 1 3.141175e-04 3.241856e-07 ; 0.317895 7.609050e-02 1.280778e-02 1.544232e-03 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 283 311 O_ABeta_36 O_ABeta_41 1 3.537835e-04 2.641435e-07 ; 0.301197 1.184610e-01 2.790960e-03 9.995750e-05 0.000725 0.000104 3.000001e-06 0.502491 True native_MD 283 313 - O_ABeta_36 N_ABeta_42 1 0.000000e+00 5.085519e-07 ; 0.298901 -5.085519e-07 5.995500e-05 0.000000e+00 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 283 314 O_ABeta_36 CA_ABeta_42 1 9.290211e-04 2.679087e-06 ; 0.377277 8.053864e-02 9.724275e-04 0.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 283 315 O_ABeta_36 CB_ABeta_42 1 3.926928e-04 3.337236e-07 ; 0.307767 1.155205e-01 2.571867e-03 4.982500e-05 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 283 316 - O_ABeta_36 C_ABeta_42 1 0.000000e+00 9.057699e-07 ; 0.313630 -9.057699e-07 4.320750e-05 0.000000e+00 0.000725 0.000104 8.269429e-07 0.451327 True native_MD 283 317 O_ABeta_36 O1_ABeta_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 283 318 O_ABeta_36 O2_ABeta_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 283 319 N_ABeta_37 CA_ABeta_38 1 0.000000e+00 3.524272e-06 ; 0.351228 -3.524272e-06 9.495839e-01 9.370691e-01 0.000725 0.000104 3.676082e-06 0.511074 True native_MD 284 289 @@ -45677,8 +44909,6 @@ CG2_ABeta_36 C_ABeta_42 1 0.000000e+00 1.756109e-05 ; 0.401525 -1.756109e- N_ABeta_38 N_ABeta_42 1 7.800366e-04 1.559086e-06 ; 0.354916 9.756629e-02 1.561202e-03 0.000000e+00 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 288 314 N_ABeta_38 CA_ABeta_42 1 1.272541e-03 3.102075e-06 ; 0.366857 1.305063e-01 3.901177e-03 7.055250e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 288 315 N_ABeta_38 CB_ABeta_42 1 6.035930e-04 7.521945e-07 ; 0.328043 1.210872e-01 3.002372e-03 1.020275e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 288 316 - N_ABeta_38 O1_ABeta_42 1 0.000000e+00 3.963767e-07 ; 0.292758 -3.963767e-07 8.603000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 288 318 - N_ABeta_38 O2_ABeta_42 1 0.000000e+00 3.963767e-07 ; 0.292758 -3.963767e-07 8.603000e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 288 319 CA_ABeta_38 CB_ABeta_39 1 0.000000e+00 3.107064e-05 ; 0.421078 -3.107064e-05 1.000000e+00 9.999930e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 289 294 CA_ABeta_38 CG1_ABeta_39 1 0.000000e+00 1.230615e-05 ; 0.389802 -1.230615e-05 8.749746e-01 8.251582e-01 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 289 295 CA_ABeta_38 CG2_ABeta_39 1 0.000000e+00 1.230615e-05 ; 0.389802 -1.230615e-05 8.749746e-01 8.251582e-01 0.000725 0.000104 1.151981e-05 0.562111 True native_MD 289 296 @@ -45724,9 +44954,6 @@ CG2_ABeta_36 C_ABeta_42 1 0.000000e+00 1.756109e-05 ; 0.401525 -1.756109e- C_ABeta_38 N_ABeta_42 1 1.861851e-03 5.556060e-06 ; 0.379435 1.559779e-01 7.920542e-03 1.062500e-06 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 290 314 C_ABeta_38 CA_ABeta_42 1 3.915904e-03 2.743077e-05 ; 0.437422 1.397546e-01 1.304329e-02 2.678600e-04 0.000725 0.000104 1.305186e-05 0.567990 True native_MD 290 315 C_ABeta_38 CB_ABeta_42 1 1.573870e-03 5.321959e-06 ; 0.387422 1.163606e-01 1.263124e-02 4.970950e-04 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 290 316 - C_ABeta_38 C_ABeta_42 1 0.000000e+00 2.715242e-06 ; 0.343677 -2.715242e-06 6.862500e-05 0.000000e+00 0.000725 0.000104 2.598570e-06 0.496511 True native_MD 290 317 - C_ABeta_38 O1_ABeta_42 1 0.000000e+00 7.381941e-07 ; 0.308329 -7.381941e-07 4.035500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 290 318 - C_ABeta_38 O2_ABeta_42 1 0.000000e+00 7.381941e-07 ; 0.308329 -7.381941e-07 4.035500e-05 0.000000e+00 0.000725 0.000104 6.694014e-07 0.443447 True native_MD 290 319 O_ABeta_38 O_ABeta_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 291 291 O_ABeta_38 CB_ABeta_39 1 0.000000e+00 2.310609e-06 ; 0.339087 -2.310609e-06 9.999992e-01 1.000000e+00 0.000725 0.000104 4.153495e-06 0.516300 True native_MD 291 294 O_ABeta_38 CG1_ABeta_39 1 0.000000e+00 2.194415e-06 ; 0.337632 -2.194415e-06 2.969563e-01 3.257675e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 291 295 @@ -45769,9 +44996,6 @@ CG2_ABeta_36 C_ABeta_42 1 0.000000e+00 1.756109e-05 ; 0.401525 -1.756109e- N_ABeta_39 O_ABeta_41 1 4.344386e-04 4.802635e-07 ; 0.321557 9.824652e-02 1.845825e-03 1.202000e-04 0.000725 0.000104 4.799381e-07 0.431321 True native_MD 292 313 N_ABeta_39 CA_ABeta_42 1 3.789586e-03 3.294866e-05 ; 0.453462 1.089647e-01 2.143335e-03 7.418250e-05 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 292 315 N_ABeta_39 CB_ABeta_42 1 1.510814e-03 4.432639e-06 ; 0.378363 1.287359e-01 7.215135e-03 2.012850e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 292 316 - N_ABeta_39 C_ABeta_42 1 0.000000e+00 1.686387e-06 ; 0.330303 -1.686387e-06 3.503250e-05 0.000000e+00 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 292 317 - N_ABeta_39 O1_ABeta_42 1 0.000000e+00 4.362190e-07 ; 0.295104 -4.362190e-07 3.357500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 292 318 - N_ABeta_39 O2_ABeta_42 1 0.000000e+00 4.362190e-07 ; 0.295104 -4.362190e-07 3.357500e-05 0.000000e+00 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 292 319 CA_ABeta_39 CB_ABeta_40 1 0.000000e+00 6.757474e-05 ; 0.449244 -6.757474e-05 9.999999e-01 9.999987e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 293 301 CA_ABeta_39 CG1_ABeta_40 1 0.000000e+00 2.489656e-05 ; 0.413376 -2.489656e-05 8.880445e-01 8.487756e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 293 302 CA_ABeta_39 CG2_ABeta_40 1 0.000000e+00 2.489656e-05 ; 0.413376 -2.489656e-05 8.880445e-01 8.487756e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 293 303 @@ -45837,7 +45061,7 @@ CG2_ABeta_39 O_ABeta_39 1 0.000000e+00 2.536975e-06 ; 0.341738 -2.536975e- CG2_ABeta_39 N_ABeta_40 1 0.000000e+00 2.397047e-06 ; 0.340126 -2.397047e-06 9.965452e-01 9.825093e-01 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 296 299 CG2_ABeta_39 CA_ABeta_40 1 0.000000e+00 1.645524e-05 ; 0.399355 -1.645524e-05 8.983771e-01 7.556074e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 296 300 CG2_ABeta_39 CB_ABeta_40 1 0.000000e+00 2.472089e-05 ; 0.413132 -2.472089e-05 1.915986e-01 1.847806e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 296 301 -CG2_ABeta_39 CG1_ABeta_40 1 0.000000e+00 7.100131e-06 ; 0.372339 -7.100131e-06 3.300255e-02 3.932891e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 296 302 +CG2_ABeta_39 CG1_ABeta_40 1 0.000000e+00 6.535965e-06 ; 0.369779 -6.535965e-06 7.576360e-02 9.795488e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 296 302 CG2_ABeta_39 CG2_ABeta_40 1 0.000000e+00 6.535965e-06 ; 0.369779 -6.535965e-06 7.576360e-02 9.795488e-02 0.000725 0.000104 8.595562e-06 0.548560 True native_MD 296 303 CG2_ABeta_39 C_ABeta_40 1 0.000000e+00 3.009286e-06 ; 0.346635 -3.009286e-06 5.736088e-01 4.034955e-01 0.000725 0.000104 4.726116e-06 0.521887 True native_MD 296 304 CG2_ABeta_39 O_ABeta_40 1 0.000000e+00 2.116951e-06 ; 0.336622 -2.116951e-06 1.485192e-01 1.432626e-01 0.000725 0.000104 1.503992e-06 0.474393 True native_MD 296 305 @@ -45900,9 +45124,6 @@ CG2_ABeta_39 O2_ABeta_42 1 0.000000e+00 1.174385e-06 ; 0.320492 -1.174385e- N_ABeta_40 N_ABeta_42 1 1.166875e-03 3.506197e-06 ; 0.379870 9.708501e-02 2.487700e-02 1.673157e-03 0.000725 0.000104 8.752940e-07 0.453469 True native_MD 299 314 N_ABeta_40 CA_ABeta_42 1 4.871179e-03 5.059969e-05 ; 0.467110 1.172358e-01 1.320461e-02 5.071675e-04 0.000725 0.000104 7.574995e-06 0.542813 True native_MD 299 315 N_ABeta_40 CB_ABeta_42 1 2.552499e-03 1.495339e-05 ; 0.424583 1.089260e-01 4.203480e-03 2.034100e-04 0.000725 0.000104 2.742926e-06 0.498753 True native_MD 299 316 - N_ABeta_40 C_ABeta_42 1 0.000000e+00 1.921370e-06 ; 0.333914 -1.921370e-06 8.387500e-06 8.154000e-05 0.000725 0.000104 1.508149e-06 0.474502 True native_MD 299 317 - N_ABeta_40 O1_ABeta_42 1 0.000000e+00 4.643944e-07 ; 0.296647 -4.643944e-07 1.726000e-05 9.342500e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 299 318 - N_ABeta_40 O2_ABeta_42 1 0.000000e+00 4.643944e-07 ; 0.296647 -4.643944e-07 1.726000e-05 9.342500e-06 0.000725 0.000104 3.885048e-07 0.423790 True native_MD 299 319 CA_ABeta_40 CB_ABeta_41 1 0.000000e+00 5.898563e-05 ; 0.444183 -5.898563e-05 9.999987e-01 9.999940e-01 0.000725 0.000104 6.555574e-05 0.649759 True native_MD 300 308 CA_ABeta_40 CG1_ABeta_41 1 0.000000e+00 2.988956e-05 ; 0.419720 -2.988956e-05 9.244292e-01 8.802795e-01 0.000725 0.000104 3.181365e-05 0.611767 True native_MD 300 309 CA_ABeta_40 CG2_ABeta_41 1 0.000000e+00 1.862716e-05 ; 0.403502 -1.862716e-05 4.777269e-01 4.471547e-01 0.000725 0.000104 2.373791e-05 0.597019 True native_MD 300 310 diff --git a/test/test_outputs/gpref_production_e0.235_0.235/ffnonbonded.itp b/test/test_outputs/gpref_production_e0.235_0.235/ffnonbonded.itp index 5454d7f0..deb3bd9f 100644 --- a/test/test_outputs/gpref_production_e0.235_0.235/ffnonbonded.itp +++ b/test/test_outputs/gpref_production_e0.235_0.235/ffnonbonded.itp @@ -443,12 +443,39 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_1 CE_GB_1_Protein_1 1 0.000000e+00 9.683635e-06 ; 0.382094 -9.683635e-06 5.205317e-01 2.921665e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 6 N_GB_1_Protein_1 CA_GB_1_Protein_2 1 0.000000e+00 3.401591e-05 ; 0.424268 -3.401591e-05 1.000000e+00 9.999641e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 10 N_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 7.221240e-06 ; 0.372864 -7.221240e-06 1.540075e-03 4.673861e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 11 - N_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 3.786352e-06 ; 0.353334 -3.786352e-06 2.305250e-05 1.618251e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 13 + N_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 5.406866e-07 ; 0.300431 -5.406866e-07 0.000000e+00 7.820390e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 1 12 + N_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 2.720411e-06 ; 0.343732 -2.720411e-06 2.305250e-05 1.618251e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 13 + N_GB_1_Protein_1 C_GB_1_Protein_2 1 0.000000e+00 1.208891e-06 ; 0.321267 -1.208891e-06 0.000000e+00 1.007922e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 14 + N_GB_1_Protein_1 O_GB_1_Protein_2 1 0.000000e+00 3.619246e-07 ; 0.290548 -3.619246e-07 0.000000e+00 4.220699e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 1 15 + N_GB_1_Protein_1 N_GB_1_Protein_3 1 0.000000e+00 7.358607e-07 ; 0.308248 -7.358607e-07 0.000000e+00 4.538386e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 1 16 + N_GB_1_Protein_1 CA_GB_1_Protein_3 1 0.000000e+00 5.207726e-06 ; 0.362845 -5.207726e-06 0.000000e+00 3.012594e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 17 + N_GB_1_Protein_1 CB_GB_1_Protein_3 1 0.000000e+00 2.165163e-06 ; 0.337254 -2.165163e-06 0.000000e+00 1.298752e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 18 + N_GB_1_Protein_1 CG_GB_1_Protein_3 1 0.000000e+00 1.950916e-06 ; 0.334339 -1.950916e-06 0.000000e+00 4.374420e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 19 + N_GB_1_Protein_1 CD1_GB_1_Protein_3 1 0.000000e+00 1.400484e-06 ; 0.325229 -1.400484e-06 0.000000e+00 9.968937e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 20 N_GB_1_Protein_1 CD2_GB_1_Protein_3 1 0.000000e+00 1.100914e-06 ; 0.318771 -1.100914e-06 3.128105e-03 1.114747e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 21 - N_GB_1_Protein_1 CE1_GB_1_Protein_3 1 0.000000e+00 1.320461e-06 ; 0.323639 -1.320461e-06 2.156100e-04 1.114575e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 22 + N_GB_1_Protein_1 CE1_GB_1_Protein_3 1 0.000000e+00 1.172862e-06 ; 0.320458 -1.172862e-06 2.156100e-04 1.114575e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 22 N_GB_1_Protein_1 CE2_GB_1_Protein_3 1 0.000000e+00 1.381628e-05 ; 0.393580 -1.381628e-05 5.815566e-02 1.006635e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 23 N_GB_1_Protein_1 CZ_GB_1_Protein_3 1 0.000000e+00 4.761514e-06 ; 0.360146 -4.761514e-06 2.332510e-03 6.062775e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 24 N_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 7.462194e-07 ; 0.308607 -7.462194e-07 1.456790e-03 3.836105e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 1 25 + N_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 1.910780e-06 ; 0.333760 -1.910780e-06 0.000000e+00 3.564895e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 26 + N_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 3.468451e-07 ; 0.289520 -3.468451e-07 0.000000e+00 7.572245e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 1 27 + N_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 9.728437e-07 ; 0.315503 -9.728437e-07 0.000000e+00 1.078147e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 1 28 + N_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 9.555484e-06 ; 0.381670 -9.555484e-06 0.000000e+00 3.416752e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 29 + N_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 4.656444e-06 ; 0.359477 -4.656444e-06 0.000000e+00 3.557117e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 30 + N_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 4.503121e-06 ; 0.358475 -4.503121e-06 0.000000e+00 2.581152e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 31 + N_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 4.482843e-06 ; 0.358341 -4.482843e-06 0.000000e+00 2.473957e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 32 + N_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 4.701685e-06 ; 0.359767 -4.701685e-06 0.000000e+00 3.910182e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 33 + N_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 1.877933e-06 ; 0.333278 -1.877933e-06 0.000000e+00 3.028630e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 1 34 + N_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 1.687483e-06 ; 0.330321 -1.687483e-06 0.000000e+00 1.141820e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 35 + N_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 5.382918e-07 ; 0.300320 -5.382918e-07 0.000000e+00 1.165557e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 1 36 + N_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 3.929731e-06 ; 0.354430 -3.929731e-06 0.000000e+00 7.778975e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 39 + N_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 8.779159e-06 ; 0.378984 -8.779159e-06 0.000000e+00 1.553687e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 40 + N_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 3.118201e-06 ; 0.347663 -3.118201e-06 0.000000e+00 1.310367e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 41 + N_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 2.862644e-06 ; 0.345195 -2.862644e-06 0.000000e+00 6.401075e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 42 + N_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 3.879917e-06 ; 0.354053 -3.879917e-06 0.000000e+00 7.009225e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 48 + N_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 2.946560e-06 ; 0.346027 -2.946560e-06 0.000000e+00 8.098800e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 50 + N_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 7.991516e-06 ; 0.376027 -7.991516e-06 0.000000e+00 6.984325e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 56 + N_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 2.997858e-06 ; 0.346525 -2.997858e-06 0.000000e+00 9.351375e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 57 N_GB_1_Protein_1 CA_GB_1_Protein_19 1 7.965592e-03 7.023179e-05 ; 0.454520 2.258616e-01 7.415448e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 141 N_GB_1_Protein_1 CB_GB_1_Protein_19 1 3.530117e-03 2.283281e-05 ; 0.431647 1.364454e-01 3.976257e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 142 N_GB_1_Protein_1 CG_GB_1_Protein_19 1 3.557962e-03 1.381345e-05 ; 0.396445 2.291081e-01 8.246559e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 1 143 @@ -456,7 +483,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_1 OE1_GB_1_Protein_19 1 1.434670e-04 2.363704e-08 ; 0.234139 2.176962e-01 5.676769e-01 9.000750e-05 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 1 145 N_GB_1_Protein_1 OE2_GB_1_Protein_19 1 1.405665e-04 2.265465e-08 ; 0.233281 2.180451e-01 5.741962e-01 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 1 146 N_GB_1_Protein_1 C_GB_1_Protein_19 1 2.106105e-03 7.861231e-06 ; 0.393854 1.410618e-01 4.624633e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 147 - N_GB_1_Protein_1 O_GB_1_Protein_19 1 0.000000e+00 4.916876e-07 ; 0.298063 -4.916876e-07 3.790900e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 1 148 N_GB_1_Protein_1 N_GB_1_Protein_20 1 2.186558e-03 5.173234e-06 ; 0.365034 2.310468e-01 8.786633e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 1 149 N_GB_1_Protein_1 CA_GB_1_Protein_20 1 4.517169e-03 2.173421e-05 ; 0.410878 2.347085e-01 9.905072e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 150 N_GB_1_Protein_1 C_GB_1_Protein_20 1 1.258596e-03 1.686982e-06 ; 0.332050 2.347481e-01 9.917900e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 152 @@ -468,7 +494,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_1 CG2_GB_1_Protein_21 1 3.013276e-03 1.147903e-05 ; 0.395195 1.977482e-01 2.955477e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 1 158 N_GB_1_Protein_1 C_GB_1_Protein_21 1 1.457133e-03 5.308877e-06 ; 0.392269 9.998517e-02 1.206012e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 1 159 N_GB_1_Protein_1 O_GB_1_Protein_21 1 2.619663e-04 2.247162e-07 ; 0.308247 7.634780e-02 5.564795e-03 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 1 160 - N_GB_1_Protein_1 CA_GB_1_Protein_22 1 0.000000e+00 9.000790e-06 ; 0.379772 -9.000790e-06 1.076275e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 1 162 CA_GB_1_Protein_1 CE_GB_1_Protein_1 1 0.000000e+00 2.600429e-05 ; 0.414878 -2.600429e-05 9.999968e-01 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 6 CA_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 7.680020e-05 ; 0.454060 -7.680020e-05 1.000000e+00 9.999998e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 11 CA_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 7.898797e-06 ; 0.375662 -7.898797e-06 9.821415e-01 7.598533e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 2 12 @@ -485,7 +510,29 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_1 CE2_GB_1_Protein_3 1 2.046449e-03 1.286484e-05 ; 0.429603 8.138369e-02 9.450679e-01 6.590948e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 23 CA_GB_1_Protein_1 CZ_GB_1_Protein_3 1 0.000000e+00 1.846697e-05 ; 0.403212 -1.846697e-05 2.400569e-01 4.147015e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 24 CA_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 1.042513e-05 ; 0.384450 -1.042513e-05 6.724787e-02 1.445744e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 2 25 - CA_GB_1_Protein_1 O_GB_1_Protein_18 1 0.000000e+00 4.895527e-06 ; 0.360980 -4.895527e-06 1.158475e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 2 139 + CA_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 9.821064e-06 ; 0.382543 -9.821064e-06 0.000000e+00 5.566136e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 26 + CA_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 4.343019e-06 ; 0.357396 -4.343019e-06 0.000000e+00 6.250801e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 2 27 + CA_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 3.947047e-06 ; 0.354560 -3.947047e-06 0.000000e+00 1.001432e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 2 28 + CA_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 4.630396e-05 ; 0.435313 -4.630396e-05 0.000000e+00 2.646540e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 29 + CA_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 2.329012e-05 ; 0.411084 -2.329012e-05 0.000000e+00 1.994564e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 30 + CA_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 2.195589e-05 ; 0.409068 -2.195589e-05 0.000000e+00 1.982693e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 31 + CA_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 2.592950e-05 ; 0.414778 -2.592950e-05 0.000000e+00 1.459394e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 32 + CA_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 4.260427e-05 ; 0.432303 -4.260427e-05 0.000000e+00 1.413407e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 33 + CA_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 1.876661e-05 ; 0.403753 -1.876661e-05 0.000000e+00 1.117181e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 2 34 + CA_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 1.571230e-05 ; 0.397820 -1.571230e-05 0.000000e+00 2.193845e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 35 + CA_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 5.223186e-06 ; 0.362934 -5.223186e-06 0.000000e+00 3.315530e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 2 36 + CA_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 7.608977e-05 ; 0.453709 -7.608977e-05 0.000000e+00 1.574402e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 38 + CA_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 3.626641e-05 ; 0.426539 -3.626641e-05 0.000000e+00 1.342475e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 39 + CA_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 8.295154e-05 ; 0.456985 -8.295154e-05 0.000000e+00 3.520985e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 40 + CA_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 2.933224e-05 ; 0.419062 -2.933224e-05 0.000000e+00 2.802335e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 41 + CA_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 2.958052e-05 ; 0.419357 -2.958052e-05 0.000000e+00 3.037030e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 42 + CA_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 7.060550e-05 ; 0.450889 -7.060550e-05 0.000000e+00 8.274450e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 47 + CA_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 3.744284e-05 ; 0.427675 -3.744284e-05 0.000000e+00 1.784012e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 48 + CA_GB_1_Protein_1 CG2_GB_1_Protein_6 1 0.000000e+00 2.595486e-05 ; 0.414812 -2.595486e-05 0.000000e+00 9.383875e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 49 + CA_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 2.802261e-05 ; 0.417470 -2.802261e-05 0.000000e+00 1.833492e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 50 + CA_GB_1_Protein_1 CB_GB_1_Protein_7 1 0.000000e+00 3.293439e-05 ; 0.423127 -3.293439e-05 0.000000e+00 5.999875e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 55 + CA_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 7.243192e-05 ; 0.451850 -7.243192e-05 0.000000e+00 1.025132e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 56 + CA_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 2.667693e-05 ; 0.415762 -2.667693e-05 0.000000e+00 1.185675e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 57 CA_GB_1_Protein_1 CA_GB_1_Protein_19 1 1.225693e-02 1.598234e-04 ; 0.485150 2.349973e-01 9.999115e-01 1.852250e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 141 CA_GB_1_Protein_1 CB_GB_1_Protein_19 1 1.617321e-02 2.874952e-04 ; 0.510864 2.274584e-01 7.813200e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 142 CA_GB_1_Protein_1 CG_GB_1_Protein_19 1 7.681888e-03 6.328115e-05 ; 0.449401 2.331318e-01 9.407010e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 143 @@ -493,7 +540,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_1 OE1_GB_1_Protein_19 1 6.258880e-04 4.364809e-07 ; 0.297791 2.243716e-01 7.062590e-01 1.068425e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 2 145 CA_GB_1_Protein_1 OE2_GB_1_Protein_19 1 6.216913e-04 4.303810e-07 ; 0.297427 2.245104e-01 7.094735e-01 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 2 146 CA_GB_1_Protein_1 C_GB_1_Protein_19 1 1.169765e-02 1.605651e-04 ; 0.489319 2.130523e-01 4.876503e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 147 - CA_GB_1_Protein_1 O_GB_1_Protein_19 1 0.000000e+00 4.243695e-06 ; 0.356707 -4.243695e-06 3.872350e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 2 148 CA_GB_1_Protein_1 N_GB_1_Protein_20 1 5.662620e-03 3.414490e-05 ; 0.426630 2.347735e-01 9.926147e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 2 149 CA_GB_1_Protein_1 CA_GB_1_Protein_20 1 1.260613e-02 1.691312e-04 ; 0.487461 2.348984e-01 9.966819e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 150 CA_GB_1_Protein_1 CB_GB_1_Protein_20 1 6.576001e-03 1.352822e-04 ; 0.523456 7.991402e-02 6.253562e-03 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 151 @@ -506,7 +552,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_1 CG2_GB_1_Protein_21 1 1.100705e-02 1.831552e-04 ; 0.505271 1.653722e-01 1.024575e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 2 158 CA_GB_1_Protein_1 C_GB_1_Protein_21 1 6.988132e-03 9.911746e-05 ; 0.492000 1.231720e-01 2.575441e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 2 159 CA_GB_1_Protein_1 O_GB_1_Protein_21 1 3.403792e-03 2.402583e-05 ; 0.437978 1.205557e-01 2.364131e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 2 160 - CA_GB_1_Protein_1 CA_GB_1_Protein_22 1 0.000000e+00 6.586673e-05 ; 0.448286 -6.586673e-05 4.412200e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 2 162 CA_GB_1_Protein_1 CG_GB_1_Protein_50 1 1.137874e-02 2.295066e-04 ; 0.521735 1.410370e-01 4.620883e-02 5.250000e-07 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 382 CA_GB_1_Protein_1 CD_GB_1_Protein_50 1 8.214711e-03 1.122974e-04 ; 0.488986 1.502294e-01 6.242436e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 383 CA_GB_1_Protein_1 CE_GB_1_Protein_50 1 7.200801e-03 8.802613e-05 ; 0.479960 1.472618e-01 5.664774e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 2 384 @@ -526,13 +571,34 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_1 CE2_GB_1_Protein_3 1 7.207545e-04 1.449559e-06 ; 0.355283 8.959396e-02 8.860675e-01 4.723658e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 23 CB_GB_1_Protein_1 CZ_GB_1_Protein_3 1 6.906950e-04 1.624108e-06 ; 0.364660 7.343407e-02 4.461721e-01 4.036050e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 24 CB_GB_1_Protein_1 OH_GB_1_Protein_3 1 4.517375e-04 6.591110e-07 ; 0.336779 7.740227e-02 2.413537e-01 1.917421e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 3 25 + CB_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 4.686742e-06 ; 0.359671 -4.686742e-06 0.000000e+00 3.225210e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 26 + CB_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 4.028044e-06 ; 0.355160 -4.028044e-06 0.000000e+00 4.341117e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 3 27 + CB_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 4.747825e-06 ; 0.360060 -4.747825e-06 0.000000e+00 4.306380e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 3 28 + CB_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 2.260289e-05 ; 0.410060 -2.260289e-05 0.000000e+00 1.637802e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 29 + CB_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 1.277340e-05 ; 0.391014 -1.277340e-05 0.000000e+00 1.170189e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 30 + CB_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 1.241595e-05 ; 0.390090 -1.241595e-05 0.000000e+00 1.423912e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 31 + CB_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 1.839156e-05 ; 0.403074 -1.839156e-05 0.000000e+00 1.325906e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 32 + CB_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 1.898917e-05 ; 0.404150 -1.898917e-05 0.000000e+00 1.113987e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 33 + CB_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 7.260198e-06 ; 0.373032 -7.260198e-06 0.000000e+00 9.939068e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 3 34 + CB_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 6.785956e-06 ; 0.370938 -6.785956e-06 0.000000e+00 7.921475e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 35 + CB_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 2.290917e-06 ; 0.338845 -2.290917e-06 0.000000e+00 1.307810e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 3 36 + CB_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 3.379976e-05 ; 0.424043 -3.379976e-05 0.000000e+00 7.395725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 38 + CB_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 1.597169e-05 ; 0.398363 -1.597169e-05 0.000000e+00 5.966825e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 39 + CB_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 4.053591e-05 ; 0.430513 -4.053591e-05 0.000000e+00 3.767727e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 40 + CB_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 1.432066e-05 ; 0.394757 -1.432066e-05 0.000000e+00 2.967857e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 41 + CB_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 1.396804e-05 ; 0.393938 -1.396804e-05 0.000000e+00 2.345417e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 42 + CB_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 3.457152e-05 ; 0.424841 -3.457152e-05 0.000000e+00 8.912350e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 47 + CB_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 1.693049e-05 ; 0.400303 -1.693049e-05 0.000000e+00 9.619100e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 48 + CB_GB_1_Protein_1 CG2_GB_1_Protein_6 1 0.000000e+00 1.174014e-05 ; 0.388275 -1.174014e-05 0.000000e+00 5.301125e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 49 + CB_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 1.361809e-05 ; 0.393106 -1.361809e-05 0.000000e+00 1.856827e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 50 + CB_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 1.192538e-05 ; 0.388782 -1.192538e-05 0.000000e+00 5.998875e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 57 + CB_GB_1_Protein_1 CD2_GB_1_Protein_7 1 0.000000e+00 1.182499e-05 ; 0.388508 -1.182499e-05 0.000000e+00 5.610050e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 58 CB_GB_1_Protein_1 CG_GB_1_Protein_19 1 4.687374e-03 6.384552e-05 ; 0.488690 8.603374e-02 7.639990e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 143 CB_GB_1_Protein_1 CD_GB_1_Protein_19 1 6.321917e-03 6.553193e-05 ; 0.466947 1.524701e-01 6.717330e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 144 CB_GB_1_Protein_1 OE1_GB_1_Protein_19 1 3.151449e-03 1.581950e-05 ; 0.413790 1.569524e-01 7.778444e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 3 145 CB_GB_1_Protein_1 OE2_GB_1_Protein_19 1 3.154070e-03 1.551746e-05 ; 0.412406 1.602736e-01 8.671397e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 3 146 CB_GB_1_Protein_1 N_GB_1_Protein_20 1 3.000329e-03 2.365579e-05 ; 0.446130 9.513501e-02 1.029029e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 3 149 CB_GB_1_Protein_1 CA_GB_1_Protein_20 1 1.476927e-02 2.700464e-04 ; 0.513271 2.019387e-01 3.389828e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 150 - CB_GB_1_Protein_1 CB_GB_1_Protein_20 1 0.000000e+00 1.305131e-05 ; 0.391716 -1.305131e-05 1.646375e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 151 CB_GB_1_Protein_1 C_GB_1_Protein_20 1 5.406942e-03 3.335209e-05 ; 0.428248 2.191393e-01 5.951269e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 152 CB_GB_1_Protein_1 O_GB_1_Protein_20 1 9.227992e-04 9.084693e-07 ; 0.315404 2.343388e-01 9.785967e-01 1.534375e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 3 153 CB_GB_1_Protein_1 N_GB_1_Protein_21 1 3.592322e-03 2.526542e-05 ; 0.437715 1.276921e-01 2.985963e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 3 154 @@ -542,9 +608,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_1 CG2_GB_1_Protein_21 1 4.265246e-03 3.828037e-05 ; 0.455868 1.188098e-01 2.232860e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 3 158 CB_GB_1_Protein_1 C_GB_1_Protein_21 1 4.851245e-03 3.456918e-05 ; 0.438671 1.701991e-01 1.199878e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 3 159 CB_GB_1_Protein_1 O_GB_1_Protein_21 1 1.564405e-03 3.567343e-06 ; 0.362799 1.715115e-01 1.252528e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 3 160 - CB_GB_1_Protein_1 N_GB_1_Protein_22 1 0.000000e+00 3.921933e-06 ; 0.354371 -3.921933e-06 2.736250e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 3 161 CB_GB_1_Protein_1 CA_GB_1_Protein_22 1 7.945590e-03 1.670674e-04 ; 0.525365 9.447144e-02 1.006927e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 162 - CB_GB_1_Protein_1 CA_GB_1_Protein_50 1 0.000000e+00 4.219290e-05 ; 0.431953 -4.219290e-05 3.723750e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 3 380 CB_GB_1_Protein_1 CB_GB_1_Protein_50 1 7.506787e-03 9.251218e-05 ; 0.480608 1.522823e-01 6.676166e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 381 CB_GB_1_Protein_1 CG_GB_1_Protein_50 1 7.568060e-03 6.889559e-05 ; 0.456949 2.078345e-01 4.111130e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 382 CB_GB_1_Protein_1 CD_GB_1_Protein_50 1 4.028161e-03 2.111758e-05 ; 0.416795 1.920921e-01 2.456124e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 3 383 @@ -555,7 +619,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_1 CA_GB_1_Protein_2 1 0.000000e+00 1.343391e-05 ; 0.392660 -1.343391e-05 9.826372e-01 6.708003e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 10 CG_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 8.654142e-05 ; 0.458601 -8.654142e-05 4.970221e-01 1.467537e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 11 CG_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 3.200398e-06 ; 0.348418 -3.200398e-06 2.473077e-03 3.010450e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 4 12 - CG_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 1.431809e-05 ; 0.394751 -1.431809e-05 3.181200e-04 4.345888e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 13 + CG_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 1.377339e-05 ; 0.393478 -1.377339e-05 3.181200e-04 4.345888e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 13 CG_GB_1_Protein_1 C_GB_1_Protein_2 1 0.000000e+00 5.111640e-06 ; 0.362282 -5.111640e-06 8.107344e-01 1.127942e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 4 14 CG_GB_1_Protein_1 O_GB_1_Protein_2 1 0.000000e+00 4.998506e-06 ; 0.361607 -4.998506e-06 4.753305e-01 8.531124e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 4 15 CG_GB_1_Protein_1 N_GB_1_Protein_3 1 0.000000e+00 1.533335e-05 ; 0.397011 -1.533335e-05 2.249770e-01 2.572817e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 4 16 @@ -568,7 +632,26 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_1 CE2_GB_1_Protein_3 1 4.935415e-04 5.259048e-07 ; 0.319593 1.157924e-01 9.659176e-01 2.185014e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 4 23 CG_GB_1_Protein_1 CZ_GB_1_Protein_3 1 8.058539e-04 1.335927e-06 ; 0.344023 1.215262e-01 9.250483e-01 1.734597e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 4 24 CG_GB_1_Protein_1 OH_GB_1_Protein_3 1 8.571428e-04 1.364997e-06 ; 0.341727 1.345596e-01 8.218118e-01 1.005989e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 4 25 - CG_GB_1_Protein_1 CG_GB_1_Protein_19 1 0.000000e+00 1.636628e-05 ; 0.399174 -1.636628e-05 2.883375e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 143 + CG_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 4.300050e-06 ; 0.357100 -4.300050e-06 0.000000e+00 1.090871e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 4 26 + CG_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 3.086454e-06 ; 0.347367 -3.086454e-06 0.000000e+00 1.782345e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 4 27 + CG_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 4.313740e-06 ; 0.357194 -4.313740e-06 0.000000e+00 1.736890e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 4 28 + CG_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 2.977003e-05 ; 0.419580 -2.977003e-05 0.000000e+00 7.345970e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 29 + CG_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 1.050236e-05 ; 0.384687 -1.050236e-05 0.000000e+00 5.267827e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 30 + CG_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 1.002206e-05 ; 0.383189 -1.002206e-05 0.000000e+00 7.504662e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 31 + CG_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 1.210303e-05 ; 0.389261 -1.210303e-05 0.000000e+00 7.969320e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 32 + CG_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 1.841760e-05 ; 0.403122 -1.841760e-05 0.000000e+00 9.062550e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 33 + CG_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 4.735282e-06 ; 0.359980 -4.735282e-06 0.000000e+00 6.684812e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 4 34 + CG_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 1.693712e-05 ; 0.400316 -1.693712e-05 0.000000e+00 9.650925e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 39 + CG_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 4.073580e-05 ; 0.430690 -4.073580e-05 0.000000e+00 3.954225e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 40 + CG_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 1.463703e-05 ; 0.395477 -1.463703e-05 0.000000e+00 3.665685e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 41 + CG_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 1.414142e-05 ; 0.394343 -1.414142e-05 0.000000e+00 2.633183e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 42 + CG_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 3.283618e-05 ; 0.423022 -3.283618e-05 0.000000e+00 5.859125e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 47 + CG_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 1.560810e-05 ; 0.397600 -1.560810e-05 0.000000e+00 4.978475e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 4 48 + CG_GB_1_Protein_1 CG2_GB_1_Protein_6 1 0.000000e+00 1.181191e-05 ; 0.388472 -1.181191e-05 0.000000e+00 5.561275e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 49 + CG_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 1.339753e-05 ; 0.392571 -1.339753e-05 0.000000e+00 1.602627e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 50 + CG_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 3.412634e-05 ; 0.424383 -3.412634e-05 0.000000e+00 8.003175e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 56 + CG_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 1.301321e-05 ; 0.391620 -1.301321e-05 0.000000e+00 1.240002e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 4 57 + CG_GB_1_Protein_1 NZ_GB_1_Protein_10 1 0.000000e+00 6.550061e-06 ; 0.369846 -6.550061e-06 0.000000e+00 5.970900e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 4 79 CG_GB_1_Protein_1 CA_GB_1_Protein_20 1 1.460263e-02 2.469395e-04 ; 0.506633 2.158797e-01 5.349193e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 4 150 CG_GB_1_Protein_1 C_GB_1_Protein_20 1 4.053435e-03 1.843900e-05 ; 0.407054 2.227661e-01 6.701145e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 4 152 CG_GB_1_Protein_1 O_GB_1_Protein_20 1 6.538657e-04 4.631015e-07 ; 0.298560 2.308027e-01 8.716737e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 4 153 @@ -592,7 +675,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- SD_GB_1_Protein_1 CA_GB_1_Protein_2 1 0.000000e+00 1.058008e-05 ; 0.384923 -1.058008e-05 1.430833e-01 3.972517e-02 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 10 SD_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 2.074614e-05 ; 0.407141 -2.074614e-05 7.273092e-02 1.570219e-02 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 11 SD_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 6.115764e-07 ; 0.303532 -6.115764e-07 2.106122e-03 5.927912e-03 0.004521 0.000458 1.169207e-06 0.464543 True md_ensemble 5 12 - SD_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 4.504228e-06 ; 0.358483 -4.504228e-06 3.524875e-04 8.097082e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 13 + SD_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 4.339981e-06 ; 0.357375 -4.339981e-06 3.524875e-04 8.097082e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 13 SD_GB_1_Protein_1 C_GB_1_Protein_2 1 7.123030e-04 1.731757e-06 ; 0.366694 7.324577e-02 6.847509e-02 6.232505e-03 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 14 SD_GB_1_Protein_1 O_GB_1_Protein_2 1 0.000000e+00 8.110568e-07 ; 0.310757 -8.110568e-07 7.375879e-02 1.423932e-02 0.004521 0.000458 8.466732e-07 0.452214 True md_ensemble 5 15 SD_GB_1_Protein_1 CA_GB_1_Protein_3 1 0.000000e+00 5.662942e-06 ; 0.365387 -5.662942e-06 1.025222e-02 8.554730e-03 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 17 @@ -604,8 +687,27 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- SD_GB_1_Protein_1 CE2_GB_1_Protein_3 1 7.789933e-04 1.123687e-06 ; 0.336139 1.350088e-01 7.444242e-01 8.979605e-03 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 23 SD_GB_1_Protein_1 CZ_GB_1_Protein_3 1 8.246095e-04 1.224312e-06 ; 0.337759 1.388495e-01 7.428494e-01 7.902395e-03 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 24 SD_GB_1_Protein_1 OH_GB_1_Protein_3 1 4.452439e-04 3.734291e-07 ; 0.307092 1.327174e-01 7.222883e-01 9.390967e-03 0.004521 0.000458 1.169207e-06 0.464543 True md_ensemble 5 25 - SD_GB_1_Protein_1 CG_GB_1_Protein_19 1 0.000000e+00 7.228751e-06 ; 0.372897 -7.228751e-06 1.894725e-04 0.000000e+00 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 143 - SD_GB_1_Protein_1 CD_GB_1_Protein_19 1 0.000000e+00 2.981853e-06 ; 0.346370 -2.981853e-06 1.808125e-04 0.000000e+00 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 144 + SD_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 3.267238e-06 ; 0.349018 -3.267238e-06 0.000000e+00 2.642262e-03 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 26 + SD_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 6.091026e-07 ; 0.303429 -6.091026e-07 0.000000e+00 6.610162e-03 0.004521 0.000458 8.466732e-07 0.452214 True md_ensemble 5 27 + SD_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 1.608654e-06 ; 0.329007 -1.608654e-06 0.000000e+00 6.310150e-04 0.004521 0.000458 1.544132e-06 0.475436 True md_ensemble 5 28 + SD_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 1.083249e-05 ; 0.385680 -1.083249e-05 0.000000e+00 5.568332e-03 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 29 + SD_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 8.375730e-06 ; 0.377501 -8.375730e-06 0.000000e+00 4.306130e-03 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 30 + SD_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 1.052899e-05 ; 0.384768 -1.052899e-05 0.000000e+00 5.871665e-03 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 31 + SD_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 1.281443e-05 ; 0.391118 -1.281443e-05 0.000000e+00 6.328215e-03 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 32 + SD_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 3.171653e-05 ; 0.421801 -3.171653e-05 0.000000e+00 6.021810e-03 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 33 + SD_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 5.696936e-06 ; 0.365570 -5.696936e-06 0.000000e+00 5.294930e-03 0.004521 0.000458 2.659333e-06 0.497469 True md_ensemble 5 34 + SD_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 1.341329e-05 ; 0.392610 -1.341329e-05 0.000000e+00 4.709725e-04 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 38 + SD_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 7.250150e-06 ; 0.372989 -7.250150e-06 0.000000e+00 1.133622e-03 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 39 + SD_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 1.698673e-05 ; 0.400414 -1.698673e-05 0.000000e+00 3.681335e-03 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 40 + SD_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 6.092647e-06 ; 0.367621 -6.092647e-06 0.000000e+00 3.355625e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 41 + SD_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 5.906056e-06 ; 0.366670 -5.906056e-06 0.000000e+00 2.494592e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 42 + SD_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 1.413254e-05 ; 0.394323 -1.413254e-05 0.000000e+00 7.124250e-04 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 47 + SD_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 7.113457e-06 ; 0.372397 -7.113457e-06 0.000000e+00 9.640025e-04 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 48 + SD_GB_1_Protein_1 CG2_GB_1_Protein_6 1 0.000000e+00 5.196763e-06 ; 0.362781 -5.196763e-06 0.000000e+00 8.081425e-04 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 49 + SD_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 5.600423e-06 ; 0.365049 -5.600423e-06 0.000000e+00 1.534865e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 50 + SD_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 1.489029e-05 ; 0.396043 -1.489029e-05 0.000000e+00 1.101797e-03 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 56 + SD_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 5.390612e-06 ; 0.363890 -5.390612e-06 0.000000e+00 1.099692e-03 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 57 + SD_GB_1_Protein_1 CD2_GB_1_Protein_7 1 0.000000e+00 4.922715e-06 ; 0.361147 -4.922715e-06 0.000000e+00 5.228250e-04 0.004521 0.000458 4.838878e-06 0.522914 True md_ensemble 5 58 SD_GB_1_Protein_1 CA_GB_1_Protein_20 1 7.831553e-03 1.115264e-04 ; 0.492328 1.374860e-01 4.113979e-02 0.000000e+00 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 150 SD_GB_1_Protein_1 C_GB_1_Protein_20 1 2.523421e-03 9.082698e-06 ; 0.391475 1.752687e-01 1.416381e-01 0.000000e+00 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 152 SD_GB_1_Protein_1 O_GB_1_Protein_20 1 4.979393e-04 3.391846e-07 ; 0.296627 1.827497e-01 1.809210e-01 0.000000e+00 0.004521 0.000458 8.466732e-07 0.452214 True md_ensemble 5 153 @@ -617,8 +719,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- SD_GB_1_Protein_1 C_GB_1_Protein_21 1 2.136411e-03 5.872465e-06 ; 0.374274 1.943072e-01 2.640764e-01 0.000000e+00 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 159 SD_GB_1_Protein_1 O_GB_1_Protein_21 1 6.976505e-04 5.759671e-07 ; 0.306286 2.112604e-01 4.598810e-01 0.000000e+00 0.004521 0.000458 8.466732e-07 0.452214 True md_ensemble 5 160 SD_GB_1_Protein_1 CA_GB_1_Protein_22 1 4.195068e-03 4.819706e-05 ; 0.475022 9.128460e-02 9.072162e-03 0.000000e+00 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 162 - SD_GB_1_Protein_1 C_GB_1_Protein_49 1 0.000000e+00 3.148386e-06 ; 0.347942 -3.148386e-06 1.117375e-04 0.000000e+00 0.004521 0.000458 2.660570e-06 0.497488 True md_ensemble 5 377 - SD_GB_1_Protein_1 O_GB_1_Protein_49 1 0.000000e+00 9.437073e-07 ; 0.314705 -9.437073e-07 1.895700e-04 0.000000e+00 0.004521 0.000458 8.466732e-07 0.452214 True md_ensemble 5 378 SD_GB_1_Protein_1 CA_GB_1_Protein_50 1 4.036713e-03 5.060585e-05 ; 0.481980 8.049984e-02 6.374592e-03 0.000000e+00 0.004521 0.000458 1.336327e-05 0.569107 True md_ensemble 5 380 SD_GB_1_Protein_1 CB_GB_1_Protein_50 1 4.205805e-03 2.127572e-05 ; 0.414323 2.078519e-01 4.113464e-01 0.000000e+00 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 381 SD_GB_1_Protein_1 CG_GB_1_Protein_50 1 1.924750e-03 4.081922e-06 ; 0.358439 2.268945e-01 7.670346e-01 1.647500e-06 0.004521 0.000458 6.485086e-06 0.535831 True md_ensemble 5 382 @@ -631,7 +731,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_1 CA_GB_1_Protein_2 1 0.000000e+00 7.045715e-06 ; 0.372101 -7.045715e-06 7.706734e-02 3.931606e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 10 CE_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 3.933487e-05 ; 0.429436 -3.933487e-05 4.042689e-02 1.936257e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 11 CE_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 1.090711e-06 ; 0.318524 -1.090711e-06 3.313842e-03 7.057220e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 6 12 - CE_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 7.603378e-06 ; 0.374470 -7.603378e-06 3.539425e-04 1.193002e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 13 + CE_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 7.316221e-06 ; 0.373271 -7.316221e-06 3.539425e-04 1.193002e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 13 CE_GB_1_Protein_1 C_GB_1_Protein_2 1 0.000000e+00 1.135511e-06 ; 0.319594 -1.135511e-06 5.110304e-02 1.221436e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 14 CE_GB_1_Protein_1 O_GB_1_Protein_2 1 0.000000e+00 7.514393e-07 ; 0.308786 -7.514393e-07 6.172566e-02 2.346947e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 15 CE_GB_1_Protein_1 N_GB_1_Protein_3 1 0.000000e+00 1.192476e-05 ; 0.388780 -1.192476e-05 1.098254e-02 3.025912e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 6 16 @@ -644,12 +744,33 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_1 CE2_GB_1_Protein_3 1 8.035992e-04 1.708231e-06 ; 0.358579 9.450885e-02 3.852531e-01 1.748695e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 23 CE_GB_1_Protein_1 CZ_GB_1_Protein_3 1 7.880890e-04 1.505999e-06 ; 0.352269 1.031017e-01 4.444615e-01 1.522971e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 24 CE_GB_1_Protein_1 OH_GB_1_Protein_3 1 4.248788e-04 4.051847e-07 ; 0.313736 1.113825e-01 5.599756e-01 1.463359e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 6 25 - CE_GB_1_Protein_1 CB_GB_1_Protein_19 1 0.000000e+00 1.445767e-05 ; 0.395071 -1.445767e-05 6.439250e-05 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 142 - CE_GB_1_Protein_1 CG_GB_1_Protein_19 1 0.000000e+00 1.283983e-05 ; 0.391183 -1.283983e-05 1.895975e-04 1.996600e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 143 - CE_GB_1_Protein_1 CD_GB_1_Protein_19 1 0.000000e+00 5.268155e-06 ; 0.363194 -5.268155e-06 1.894475e-04 3.997425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 144 - CE_GB_1_Protein_1 OE1_GB_1_Protein_19 1 0.000000e+00 1.357115e-06 ; 0.324378 -1.357115e-06 1.894250e-04 1.114700e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 6 145 - CE_GB_1_Protein_1 OE2_GB_1_Protein_19 1 0.000000e+00 1.368662e-06 ; 0.324607 -1.368662e-06 1.761025e-04 1.999800e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 6 146 - CE_GB_1_Protein_1 CA_GB_1_Protein_20 1 0.000000e+00 2.413274e-05 ; 0.412304 -2.413274e-05 4.026725e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 150 + CE_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 2.500904e-06 ; 0.341330 -2.500904e-06 0.000000e+00 6.029725e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 26 + CE_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 2.182010e-06 ; 0.337472 -2.182010e-06 0.000000e+00 1.025129e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 27 + CE_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 2.990030e-06 ; 0.346449 -2.990030e-06 0.000000e+00 9.148400e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 6 28 + CE_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 3.104439e-05 ; 0.421048 -3.104439e-05 0.000000e+00 8.442903e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 29 + CE_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 8.096973e-06 ; 0.376438 -8.096973e-06 0.000000e+00 6.835775e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 30 + CE_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 9.281811e-06 ; 0.380747 -9.281811e-06 0.000000e+00 8.353312e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 31 + CE_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 1.706811e-05 ; 0.400573 -1.706811e-05 0.000000e+00 9.951407e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 32 + CE_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 1.389976e-05 ; 0.393777 -1.389976e-05 0.000000e+00 1.080926e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 33 + CE_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 4.626196e-06 ; 0.359282 -4.626196e-06 0.000000e+00 7.708085e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 6 34 + CE_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 5.414014e-06 ; 0.364021 -5.414014e-06 0.000000e+00 1.401427e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 35 + CE_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 1.639445e-06 ; 0.329527 -1.639445e-06 0.000000e+00 9.146650e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 36 + CE_GB_1_Protein_1 N_GB_1_Protein_5 1 0.000000e+00 2.785182e-06 ; 0.344406 -2.785182e-06 0.000000e+00 5.151625e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 6 37 + CE_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 2.708393e-05 ; 0.416287 -2.708393e-05 0.000000e+00 1.352765e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 38 + CE_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 1.391176e-05 ; 0.393806 -1.391176e-05 0.000000e+00 2.258938e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 39 + CE_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 2.096422e-05 ; 0.407496 -2.096422e-05 0.000000e+00 7.708825e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 40 + CE_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 1.538374e-05 ; 0.397120 -1.538374e-05 0.000000e+00 6.640275e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 41 + CE_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 1.114397e-05 ; 0.386592 -1.114397e-05 0.000000e+00 4.472937e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 42 + CE_GB_1_Protein_1 CA_GB_1_Protein_6 1 0.000000e+00 2.514986e-05 ; 0.413725 -2.514986e-05 0.000000e+00 7.229925e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 46 + CE_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 2.812909e-05 ; 0.417602 -2.812909e-05 0.000000e+00 1.897837e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 47 + CE_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 1.374198e-05 ; 0.393403 -1.374198e-05 0.000000e+00 2.016910e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 48 + CE_GB_1_Protein_1 CG2_GB_1_Protein_6 1 0.000000e+00 9.993400e-06 ; 0.383098 -9.993400e-06 0.000000e+00 1.598005e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 49 + CE_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 1.053804e-05 ; 0.384796 -1.053804e-05 0.000000e+00 2.601240e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 50 + CE_GB_1_Protein_1 CB_GB_1_Protein_7 1 0.000000e+00 1.201664e-05 ; 0.389029 -1.201664e-05 0.000000e+00 6.375650e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 55 + CE_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 2.655105e-05 ; 0.415598 -2.655105e-05 0.000000e+00 1.138300e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 56 + CE_GB_1_Protein_1 CD1_GB_1_Protein_7 1 0.000000e+00 9.279898e-06 ; 0.380740 -9.279898e-06 0.000000e+00 8.440575e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 57 + CE_GB_1_Protein_1 CD2_GB_1_Protein_7 1 0.000000e+00 8.898406e-06 ; 0.379411 -8.898406e-06 0.000000e+00 6.000075e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 6 58 + CE_GB_1_Protein_1 NZ_GB_1_Protein_10 1 0.000000e+00 4.890469e-06 ; 0.360949 -4.890469e-06 0.000000e+00 6.001200e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 6 79 CE_GB_1_Protein_1 C_GB_1_Protein_20 1 4.112147e-03 3.192620e-05 ; 0.444986 1.324128e-01 3.484732e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 152 CE_GB_1_Protein_1 O_GB_1_Protein_20 1 2.201554e-03 6.891204e-06 ; 0.382467 1.758344e-01 1.442839e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 153 CE_GB_1_Protein_1 N_GB_1_Protein_21 1 2.622029e-03 1.719078e-05 ; 0.432623 9.998142e-02 1.205864e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 6 154 @@ -660,19 +781,12 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_1 C_GB_1_Protein_21 1 3.075802e-03 1.126322e-05 ; 0.392600 2.099879e-01 4.411248e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 159 CE_GB_1_Protein_1 O_GB_1_Protein_21 1 7.466191e-04 6.397215e-07 ; 0.308188 2.178448e-01 5.704452e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 160 CE_GB_1_Protein_1 CA_GB_1_Protein_22 1 4.259850e-03 3.405262e-05 ; 0.447156 1.332226e-01 3.578307e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 162 - CE_GB_1_Protein_1 CG_GB_1_Protein_22 1 0.000000e+00 4.860579e-06 ; 0.360765 -4.860579e-06 3.676925e-04 2.000425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 164 - CE_GB_1_Protein_1 OD1_GB_1_Protein_22 1 0.000000e+00 1.451480e-06 ; 0.326200 -1.451480e-06 1.043750e-04 2.000125e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 6 165 - CE_GB_1_Protein_1 OD2_GB_1_Protein_22 1 0.000000e+00 1.249264e-06 ; 0.322147 -1.249264e-06 3.743450e-04 1.996800e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 6 166 - CE_GB_1_Protein_1 N_GB_1_Protein_23 1 0.000000e+00 4.018383e-06 ; 0.355089 -4.018383e-06 1.281250e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 6 169 - CE_GB_1_Protein_1 CA_GB_1_Protein_23 1 0.000000e+00 2.445168e-05 ; 0.412755 -2.445168e-05 3.631475e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 170 CE_GB_1_Protein_1 CA_GB_1_Protein_50 1 7.767064e-03 1.142439e-04 ; 0.494990 1.320142e-01 3.439575e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 6 380 CE_GB_1_Protein_1 CB_GB_1_Protein_50 1 2.231514e-03 7.049070e-06 ; 0.383050 1.766067e-01 1.479769e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 381 CE_GB_1_Protein_1 CG_GB_1_Protein_50 1 2.031915e-03 4.841462e-06 ; 0.365464 2.131938e-01 4.899138e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 382 CE_GB_1_Protein_1 CD_GB_1_Protein_50 1 3.008691e-03 1.016209e-05 ; 0.387348 2.226959e-01 6.685770e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 383 CE_GB_1_Protein_1 CE_GB_1_Protein_50 1 2.339564e-03 5.905696e-06 ; 0.368997 2.317067e-01 8.978433e-01 2.000300e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 6 384 CE_GB_1_Protein_1 NZ_GB_1_Protein_50 1 3.104642e-03 1.136047e-05 ; 0.392552 2.121127e-01 4.728861e-01 4.407500e-06 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 6 385 - CE_GB_1_Protein_1 C_GB_1_Protein_50 1 0.000000e+00 5.842758e-06 ; 0.366340 -5.842758e-06 7.438250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 6 386 - CE_GB_1_Protein_1 O_GB_1_Protein_50 1 0.000000e+00 1.667644e-06 ; 0.329996 -1.667644e-06 1.982075e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 6 387 C_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 3.964389e-06 ; 0.354689 -3.964389e-06 9.995437e-01 8.422415e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 7 12 C_GB_1_Protein_1 CG2_GB_1_Protein_2 1 0.000000e+00 3.441743e-05 ; 0.424683 -3.441743e-05 9.964702e-01 9.895537e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 7 13 C_GB_1_Protein_1 O_GB_1_Protein_2 1 0.000000e+00 4.203405e-06 ; 0.356424 -4.203405e-06 9.995485e-01 9.170092e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 15 @@ -685,10 +799,27 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_1 CE1_GB_1_Protein_3 1 0.000000e+00 1.845022e-06 ; 0.332787 -1.845022e-06 1.734015e-03 5.442422e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 22 C_GB_1_Protein_1 CE2_GB_1_Protein_3 1 9.734566e-04 2.958351e-06 ; 0.380588 8.007990e-02 7.990541e-01 5.815523e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 23 C_GB_1_Protein_1 CZ_GB_1_Protein_3 1 0.000000e+00 4.595558e-06 ; 0.359083 -4.595558e-06 7.153404e-02 2.402973e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 24 - C_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 1.473084e-06 ; 0.326602 -1.473084e-06 2.757725e-04 2.563747e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 7 25 + C_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 1.397872e-06 ; 0.325179 -1.397872e-06 2.757725e-04 2.563747e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 7 25 + C_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 2.101650e-06 ; 0.336419 -2.101650e-06 0.000000e+00 8.205218e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 26 + C_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 1.020581e-06 ; 0.316765 -1.020581e-06 0.000000e+00 6.492870e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 27 + C_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 9.410576e-07 ; 0.314631 -9.410576e-07 0.000000e+00 1.441481e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 7 28 + C_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 8.166670e-06 ; 0.376707 -8.166670e-06 0.000000e+00 1.754992e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 29 + C_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 3.737603e-06 ; 0.352952 -3.737603e-06 0.000000e+00 1.102082e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 30 + C_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 4.030253e-06 ; 0.355177 -4.030253e-06 0.000000e+00 1.143882e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 31 + C_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 2.935691e-06 ; 0.345920 -2.935691e-06 0.000000e+00 5.721880e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 32 + C_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 3.615811e-06 ; 0.351979 -3.615811e-06 0.000000e+00 5.868102e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 33 + C_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 1.954967e-06 ; 0.334396 -1.954967e-06 0.000000e+00 5.678775e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 7 34 + C_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 2.746999e-06 ; 0.344010 -2.746999e-06 0.000000e+00 7.099825e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 35 + C_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 1.009627e-06 ; 0.316480 -1.009627e-06 0.000000e+00 2.501747e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 36 + C_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 1.308679e-05 ; 0.391805 -1.308679e-05 0.000000e+00 4.671250e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 38 + C_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 6.921235e-06 ; 0.371548 -6.921235e-06 0.000000e+00 9.335350e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 39 + C_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 1.440376e-05 ; 0.394948 -1.440376e-05 0.000000e+00 1.014842e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 40 + C_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 5.144901e-06 ; 0.362478 -5.144901e-06 0.000000e+00 9.045100e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 7 42 + C_GB_1_Protein_1 O_GB_1_Protein_5 1 0.000000e+00 8.364508e-07 ; 0.311556 -8.364508e-07 0.000000e+00 4.999125e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 44 + C_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 6.447858e-06 ; 0.369361 -6.447858e-06 0.000000e+00 5.254700e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 48 + C_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 4.893499e-06 ; 0.360968 -4.893499e-06 0.000000e+00 6.008575e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 7 50 C_GB_1_Protein_1 C_GB_1_Protein_18 1 2.619610e-03 1.816894e-05 ; 0.436699 9.442430e-02 1.005375e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 138 C_GB_1_Protein_1 O_GB_1_Protein_18 1 2.628408e-03 8.284518e-06 ; 0.382909 2.084770e-01 4.198472e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 139 - C_GB_1_Protein_1 N_GB_1_Protein_19 1 0.000000e+00 1.620495e-06 ; 0.329208 -1.620495e-06 2.580650e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 7 140 C_GB_1_Protein_1 CA_GB_1_Protein_19 1 3.500184e-03 1.303341e-05 ; 0.393696 2.349978e-01 9.999284e-01 1.260275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 141 C_GB_1_Protein_1 CB_GB_1_Protein_19 1 5.946225e-03 3.901457e-05 ; 0.432677 2.265666e-01 7.588498e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 142 C_GB_1_Protein_1 CG_GB_1_Protein_19 1 3.275078e-03 1.160667e-05 ; 0.390464 2.310339e-01 8.782929e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 143 @@ -696,16 +827,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_1 OE1_GB_1_Protein_19 1 5.485417e-04 3.390338e-07 ; 0.291858 2.218790e-01 6.509423e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 7 145 C_GB_1_Protein_1 OE2_GB_1_Protein_19 1 5.898723e-04 3.917477e-07 ; 0.295376 2.220494e-01 6.545802e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 7 146 C_GB_1_Protein_1 C_GB_1_Protein_19 1 5.122685e-03 2.937898e-05 ; 0.423081 2.233050e-01 6.820357e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 147 - C_GB_1_Protein_1 O_GB_1_Protein_19 1 0.000000e+00 9.021612e-07 ; 0.313526 -9.021612e-07 2.273725e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 148 C_GB_1_Protein_1 N_GB_1_Protein_20 1 2.251029e-03 5.396106e-06 ; 0.365833 2.347587e-01 9.921342e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 7 149 C_GB_1_Protein_1 CA_GB_1_Protein_20 1 7.934561e-03 6.704410e-05 ; 0.451308 2.347606e-01 9.921982e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 150 C_GB_1_Protein_1 C_GB_1_Protein_20 1 4.719689e-03 2.402383e-05 ; 0.414752 2.318060e-01 9.007630e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 7 152 C_GB_1_Protein_1 O_GB_1_Protein_20 1 9.627880e-04 9.866008e-07 ; 0.317518 2.348875e-01 9.963251e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 7 153 C_GB_1_Protein_1 CA_GB_1_Protein_21 1 5.046557e-03 7.576229e-05 ; 0.496680 8.403830e-02 7.157085e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 7 155 - C_GB_1_Protein_1 CB_GB_1_Protein_50 1 0.000000e+00 8.167613e-06 ; 0.376711 -8.167613e-06 4.940000e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 381 C_GB_1_Protein_1 CD_GB_1_Protein_50 1 3.982531e-03 3.420469e-05 ; 0.452537 1.159238e-01 2.031654e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 383 C_GB_1_Protein_1 CE_GB_1_Protein_50 1 3.104532e-03 2.450349e-05 ; 0.446209 9.833419e-02 1.142589e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 7 384 - C_GB_1_Protein_1 NZ_GB_1_Protein_50 1 0.000000e+00 2.687095e-06 ; 0.343379 -2.687095e-06 3.508525e-04 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 7 385 O_GB_1_Protein_1 O_GB_1_Protein_1 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 8 O_GB_1_Protein_1 CB_GB_1_Protein_2 1 0.000000e+00 1.342812e-05 ; 0.392646 -1.342812e-05 9.999870e-01 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 11 O_GB_1_Protein_1 OG1_GB_1_Protein_2 1 0.000000e+00 6.023340e-06 ; 0.367271 -6.023340e-06 1.000403e-01 7.329154e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 8 12 @@ -721,11 +849,29 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_1 CE1_GB_1_Protein_3 1 0.000000e+00 2.302448e-06 ; 0.338987 -2.302448e-06 4.835400e-04 1.129654e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 22 O_GB_1_Protein_1 CE2_GB_1_Protein_3 1 0.000000e+00 1.392170e-06 ; 0.325068 -1.392170e-06 8.555191e-01 1.159921e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 23 O_GB_1_Protein_1 CZ_GB_1_Protein_3 1 0.000000e+00 1.148784e-05 ; 0.387573 -1.148784e-05 4.451301e-02 7.726838e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 24 - O_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 6.494415e-07 ; 0.305055 -6.494415e-07 1.838475e-04 1.066698e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 8 25 - O_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 1.277221e-05 ; 0.391011 -1.277221e-05 3.154750e-04 1.604555e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 27 - O_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 36 - O_GB_1_Protein_1 O_GB_1_Protein_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 44 + O_GB_1_Protein_1 OH_GB_1_Protein_3 1 0.000000e+00 6.063443e-07 ; 0.303315 -6.063443e-07 1.838475e-04 1.066698e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 8 25 + O_GB_1_Protein_1 C_GB_1_Protein_3 1 0.000000e+00 6.810198e-07 ; 0.306264 -6.810198e-07 0.000000e+00 5.599122e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 26 + O_GB_1_Protein_1 O_GB_1_Protein_3 1 0.000000e+00 1.262710e-05 ; 0.390639 -1.262710e-05 3.154750e-04 1.604555e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 27 + O_GB_1_Protein_1 N_GB_1_Protein_4 1 0.000000e+00 8.413941e-07 ; 0.311709 -8.413941e-07 0.000000e+00 1.726358e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 8 28 + O_GB_1_Protein_1 CA_GB_1_Protein_4 1 0.000000e+00 4.125481e-06 ; 0.355868 -4.125481e-06 0.000000e+00 2.246365e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 29 + O_GB_1_Protein_1 CB_GB_1_Protein_4 1 0.000000e+00 2.090237e-06 ; 0.336266 -2.090237e-06 0.000000e+00 1.510903e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 30 + O_GB_1_Protein_1 CG_GB_1_Protein_4 1 0.000000e+00 5.573500e-06 ; 0.364903 -5.573500e-06 0.000000e+00 1.867793e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 31 + O_GB_1_Protein_1 CD_GB_1_Protein_4 1 0.000000e+00 2.210919e-06 ; 0.337843 -2.210919e-06 0.000000e+00 1.091308e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 32 + O_GB_1_Protein_1 CE_GB_1_Protein_4 1 0.000000e+00 6.729481e-06 ; 0.370679 -6.729481e-06 0.000000e+00 1.183770e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 33 + O_GB_1_Protein_1 NZ_GB_1_Protein_4 1 0.000000e+00 3.126729e-06 ; 0.347742 -3.126729e-06 0.000000e+00 1.004817e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 8 34 + O_GB_1_Protein_1 C_GB_1_Protein_4 1 0.000000e+00 1.038042e-06 ; 0.317213 -1.038042e-06 0.000000e+00 3.258337e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 35 + O_GB_1_Protein_1 O_GB_1_Protein_4 1 0.000000e+00 1.643785e-05 ; 0.399319 -1.643785e-05 0.000000e+00 1.379374e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 36 + O_GB_1_Protein_1 CA_GB_1_Protein_5 1 0.000000e+00 4.566087e-06 ; 0.358891 -4.566087e-06 0.000000e+00 9.822700e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 38 + O_GB_1_Protein_1 CB_GB_1_Protein_5 1 0.000000e+00 2.258170e-06 ; 0.338438 -2.258170e-06 0.000000e+00 1.154225e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 39 + O_GB_1_Protein_1 CG_GB_1_Protein_5 1 0.000000e+00 5.018153e-06 ; 0.361725 -5.018153e-06 0.000000e+00 2.268307e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 40 + O_GB_1_Protein_1 CD1_GB_1_Protein_5 1 0.000000e+00 1.692989e-06 ; 0.330411 -1.692989e-06 0.000000e+00 1.202685e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 8 41 + O_GB_1_Protein_1 CD2_GB_1_Protein_5 1 0.000000e+00 1.763271e-06 ; 0.331533 -1.763271e-06 0.000000e+00 1.722695e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 8 42 + O_GB_1_Protein_1 O_GB_1_Protein_5 1 0.000000e+00 3.500261e-06 ; 0.351028 -3.500261e-06 0.000000e+00 1.649567e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 44 + O_GB_1_Protein_1 CB_GB_1_Protein_6 1 0.000000e+00 4.278818e-06 ; 0.356952 -4.278818e-06 0.000000e+00 5.771125e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 47 + O_GB_1_Protein_1 CG1_GB_1_Protein_6 1 0.000000e+00 2.144193e-06 ; 0.336981 -2.144193e-06 0.000000e+00 7.472300e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 8 48 + O_GB_1_Protein_1 CD_GB_1_Protein_6 1 0.000000e+00 1.656929e-06 ; 0.329819 -1.656929e-06 0.000000e+00 1.000192e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 8 50 O_GB_1_Protein_1 O_GB_1_Protein_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 52 + O_GB_1_Protein_1 CG_GB_1_Protein_7 1 0.000000e+00 4.212086e-06 ; 0.356485 -4.212086e-06 0.000000e+00 5.100425e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 56 O_GB_1_Protein_1 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 60 O_GB_1_Protein_1 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 65 O_GB_1_Protein_1 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 68 @@ -740,7 +886,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_1 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 118 O_GB_1_Protein_1 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 125 O_GB_1_Protein_1 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 132 - O_GB_1_Protein_1 CA_GB_1_Protein_18 1 0.000000e+00 4.794650e-06 ; 0.360354 -4.794650e-06 1.396350e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 134 O_GB_1_Protein_1 C_GB_1_Protein_18 1 2.620104e-03 8.046106e-06 ; 0.381251 2.133002e-01 4.916217e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 138 O_GB_1_Protein_1 O_GB_1_Protein_18 1 7.736924e-04 6.368086e-07 ; 0.306131 2.349999e-01 9.999980e-01 2.001100e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 139 O_GB_1_Protein_1 N_GB_1_Protein_19 1 2.022797e-03 5.557946e-06 ; 0.374249 1.840477e-01 1.887705e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 8 140 @@ -757,7 +902,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_1 CB_GB_1_Protein_20 1 3.377939e-03 1.406506e-05 ; 0.401096 2.028159e-01 3.488538e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 8 151 O_GB_1_Protein_1 C_GB_1_Protein_20 1 1.366225e-03 1.986924e-06 ; 0.336597 2.348568e-01 9.953269e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 8 152 O_GB_1_Protein_1 O_GB_1_Protein_20 1 2.474796e-04 6.515553e-08 ; 0.253164 2.349998e-01 9.999950e-01 1.999475e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 8 153 - O_GB_1_Protein_1 N_GB_1_Protein_21 1 0.000000e+00 6.574273e-07 ; 0.305366 -6.574273e-07 2.663750e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 8 154 O_GB_1_Protein_1 CA_GB_1_Protein_21 1 2.671429e-03 2.243046e-05 ; 0.450833 7.954065e-02 6.177627e-03 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 8 155 O_GB_1_Protein_1 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 160 O_GB_1_Protein_1 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 8 165 @@ -818,25 +962,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_2 CA_GB_1_Protein_3 1 0.000000e+00 1.377535e-05 ; 0.393482 -1.377535e-05 1.000000e+00 9.999536e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 9 17 N_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 2.711897e-06 ; 0.343642 -2.711897e-06 1.882972e-03 2.429224e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 18 N_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 4.293717e-07 ; 0.294715 -4.293717e-07 3.966865e-03 1.808159e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 19 + N_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 1.147293e-06 ; 0.319870 -1.147293e-06 0.000000e+00 3.223468e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 20 N_GB_1_Protein_2 CD2_GB_1_Protein_3 1 0.000000e+00 5.001745e-06 ; 0.361626 -5.001745e-06 2.288848e-01 3.637573e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 21 + N_GB_1_Protein_2 CE1_GB_1_Protein_3 1 0.000000e+00 7.606776e-07 ; 0.309101 -7.606776e-07 0.000000e+00 5.462545e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 22 N_GB_1_Protein_2 CE2_GB_1_Protein_3 1 0.000000e+00 1.730219e-06 ; 0.331010 -1.730219e-06 3.879581e-02 5.310997e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 23 - N_GB_1_Protein_2 CZ_GB_1_Protein_3 1 0.000000e+00 1.647990e-06 ; 0.329670 -1.647990e-06 4.150225e-04 8.466850e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 24 - N_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 2.859615e-06 ; 0.345164 -2.859615e-06 1.160000e-06 1.148055e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 9 34 - N_GB_1_Protein_2 C_GB_1_Protein_18 1 0.000000e+00 1.931019e-06 ; 0.334053 -1.931019e-06 5.298250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 138 + N_GB_1_Protein_2 CZ_GB_1_Protein_3 1 0.000000e+00 1.628830e-06 ; 0.329349 -1.628830e-06 4.150225e-04 8.466850e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 24 + N_GB_1_Protein_2 C_GB_1_Protein_3 1 0.000000e+00 1.042647e-06 ; 0.317330 -1.042647e-06 0.000000e+00 5.076074e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 26 + N_GB_1_Protein_2 O_GB_1_Protein_3 1 0.000000e+00 2.903719e-07 ; 0.285264 -2.903719e-07 0.000000e+00 1.859242e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 9 27 + N_GB_1_Protein_2 N_GB_1_Protein_4 1 0.000000e+00 3.489847e-07 ; 0.289668 -3.489847e-07 0.000000e+00 4.639660e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 9 28 + N_GB_1_Protein_2 CA_GB_1_Protein_4 1 0.000000e+00 9.212675e-06 ; 0.380509 -9.212675e-06 0.000000e+00 2.412587e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 9 29 + N_GB_1_Protein_2 CB_GB_1_Protein_4 1 0.000000e+00 3.904234e-06 ; 0.354238 -3.904234e-06 0.000000e+00 7.374975e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 30 + N_GB_1_Protein_2 CG_GB_1_Protein_4 1 0.000000e+00 3.831197e-06 ; 0.353681 -3.831197e-06 0.000000e+00 6.330100e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 31 + N_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 3.762660e-06 ; 0.353149 -3.762660e-06 0.000000e+00 5.484650e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 33 + N_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.687766e-06 ; 0.330326 -1.687766e-06 1.160000e-06 1.148055e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 9 34 N_GB_1_Protein_2 O_GB_1_Protein_18 1 1.817341e-03 5.096068e-06 ; 0.375520 1.620234e-01 9.182373e-02 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 9 139 - N_GB_1_Protein_2 N_GB_1_Protein_19 1 0.000000e+00 1.543192e-06 ; 0.327870 -1.543192e-06 1.295000e-06 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 9 140 N_GB_1_Protein_2 CA_GB_1_Protein_19 1 6.291777e-03 4.249335e-05 ; 0.434768 2.328979e-01 9.335303e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 9 141 N_GB_1_Protein_2 CB_GB_1_Protein_19 1 3.995467e-03 2.438860e-05 ; 0.427500 1.636395e-01 9.681032e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 142 N_GB_1_Protein_2 CG_GB_1_Protein_19 1 2.743082e-03 1.033100e-05 ; 0.394443 1.820854e-01 1.770307e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 143 N_GB_1_Protein_2 CD_GB_1_Protein_19 1 2.779618e-03 9.319144e-06 ; 0.386870 2.072689e-01 4.035736e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 144 N_GB_1_Protein_2 OE1_GB_1_Protein_19 1 7.868598e-04 8.114388e-07 ; 0.317853 1.907563e-01 2.351087e-01 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 9 145 N_GB_1_Protein_2 OE2_GB_1_Protein_19 1 8.739342e-04 1.022546e-06 ; 0.324614 1.867302e-01 2.060889e-01 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 9 146 - N_GB_1_Protein_2 C_GB_1_Protein_19 1 0.000000e+00 1.982674e-06 ; 0.334789 -1.982674e-06 4.071500e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 9 147 - N_GB_1_Protein_2 N_GB_1_Protein_20 1 0.000000e+00 9.037582e-07 ; 0.313572 -9.037582e-07 3.563675e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 9 149 - N_GB_1_Protein_2 CA_GB_1_Protein_20 1 0.000000e+00 1.179861e-05 ; 0.388436 -1.179861e-05 6.287500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 9 150 N_GB_1_Protein_2 CD_GB_1_Protein_50 1 2.677742e-03 1.452675e-05 ; 0.419179 1.233982e-01 2.594575e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 383 N_GB_1_Protein_2 CE_GB_1_Protein_50 1 1.649417e-03 6.407074e-06 ; 0.396480 1.061552e-01 1.475816e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 9 384 - N_GB_1_Protein_2 NZ_GB_1_Protein_50 1 0.000000e+00 1.511962e-06 ; 0.327312 -1.511962e-06 4.471950e-04 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 9 385 CA_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 4.414289e-05 ; 0.433582 -4.414289e-05 9.999884e-01 9.999890e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 18 CA_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 1.487911e-05 ; 0.396018 -1.487911e-05 9.994007e-01 6.397265e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 19 CA_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 1.031397e-04 ; 0.465356 -1.031397e-04 8.197165e-02 3.824248e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 20 @@ -853,11 +1000,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 5.648149e-05 ; 0.442580 -5.648149e-05 6.592432e-03 3.828509e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 32 CA_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 6.985416e-05 ; 0.450487 -6.985416e-05 6.273770e-03 3.831270e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 33 CA_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 9.569149e-06 ; 0.381715 -9.569149e-06 3.003723e-03 2.371356e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 10 34 + CA_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 7.909751e-06 ; 0.375705 -7.909751e-06 0.000000e+00 2.333929e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 35 + CA_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 3.018732e-06 ; 0.346725 -3.018732e-06 0.000000e+00 3.443519e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 10 36 + CA_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 9.625164e-06 ; 0.381901 -9.625164e-06 0.000000e+00 3.667182e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 10 37 + CA_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 3.662649e-05 ; 0.426890 -3.662649e-05 0.000000e+00 1.353740e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 38 + CA_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 1.837608e-05 ; 0.403046 -1.837608e-05 0.000000e+00 1.084246e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 39 + CA_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 4.352688e-05 ; 0.433075 -4.352688e-05 0.000000e+00 1.730545e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 40 + CA_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 1.505932e-05 ; 0.396415 -1.505932e-05 0.000000e+00 6.893115e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 41 + CA_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 1.650829e-05 ; 0.399462 -1.650829e-05 0.000000e+00 1.012622e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 42 + CA_GB_1_Protein_2 C_GB_1_Protein_5 1 0.000000e+00 1.519903e-05 ; 0.396721 -1.519903e-05 0.000000e+00 1.621360e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 43 + CA_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 5.236716e-06 ; 0.363013 -5.236716e-06 0.000000e+00 3.399630e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 10 44 + CA_GB_1_Protein_2 CA_GB_1_Protein_6 1 0.000000e+00 7.524038e-05 ; 0.453285 -7.524038e-05 0.000000e+00 1.425105e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 46 + CA_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 7.755900e-05 ; 0.454432 -7.755900e-05 0.000000e+00 1.870512e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 47 + CA_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 3.895688e-05 ; 0.429090 -3.895688e-05 0.000000e+00 2.572335e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 48 + CA_GB_1_Protein_2 CG2_GB_1_Protein_6 1 0.000000e+00 2.730322e-05 ; 0.416567 -2.730322e-05 0.000000e+00 1.452355e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 49 + CA_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 2.893486e-05 ; 0.418586 -2.893486e-05 0.000000e+00 2.463855e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 50 + CA_GB_1_Protein_2 CG_GB_1_Protein_7 1 0.000000e+00 6.950991e-05 ; 0.450302 -6.950991e-05 0.000000e+00 7.276600e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 56 + CA_GB_1_Protein_2 CD1_GB_1_Protein_7 1 0.000000e+00 2.476940e-05 ; 0.413199 -2.476940e-05 0.000000e+00 6.391600e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 57 + CA_GB_1_Protein_2 CD2_GB_1_Protein_7 1 0.000000e+00 2.616632e-05 ; 0.415093 -2.616632e-05 0.000000e+00 1.004920e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 58 CA_GB_1_Protein_2 CA_GB_1_Protein_17 1 2.609294e-02 8.569105e-04 ; 0.565894 1.986326e-01 3.042258e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 127 CA_GB_1_Protein_2 CB_GB_1_Protein_17 1 1.842109e-02 3.658005e-04 ; 0.520381 2.319137e-01 9.039441e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 128 CA_GB_1_Protein_2 OG1_GB_1_Protein_17 1 3.363444e-03 2.167811e-05 ; 0.431393 1.304629e-01 3.269343e-02 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 10 129 CA_GB_1_Protein_2 CG2_GB_1_Protein_17 1 8.712563e-03 9.780260e-05 ; 0.473188 1.940356e-01 2.617399e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 130 - CA_GB_1_Protein_2 C_GB_1_Protein_17 1 0.000000e+00 1.375763e-05 ; 0.393440 -1.375763e-05 3.019375e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 131 CA_GB_1_Protein_2 N_GB_1_Protein_18 1 8.350044e-03 8.882075e-05 ; 0.468962 1.962470e-01 2.813812e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 10 133 CA_GB_1_Protein_2 CA_GB_1_Protein_18 1 1.664710e-02 2.949851e-04 ; 0.510595 2.348643e-01 9.955696e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 134 CA_GB_1_Protein_2 CB_GB_1_Protein_18 1 1.764401e-02 6.103473e-04 ; 0.570817 1.275139e-01 2.968611e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 135 @@ -873,8 +1037,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_2 C_GB_1_Protein_19 1 1.057194e-02 1.301446e-04 ; 0.480520 2.146957e-01 5.145924e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 147 CA_GB_1_Protein_2 N_GB_1_Protein_20 1 8.270476e-03 7.844299e-05 ; 0.460084 2.179952e-01 5.732580e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 10 149 CA_GB_1_Protein_2 CA_GB_1_Protein_20 1 2.622265e-02 8.273053e-04 ; 0.562123 2.077913e-01 4.105317e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 10 150 - CA_GB_1_Protein_2 CB_GB_1_Protein_20 1 0.000000e+00 2.476247e-05 ; 0.413190 -2.476247e-05 3.283675e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 10 151 - CA_GB_1_Protein_2 C_GB_1_Protein_20 1 0.000000e+00 1.441677e-05 ; 0.394977 -1.441677e-05 2.047700e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 10 152 CA_GB_1_Protein_2 O_GB_1_Protein_20 1 2.594503e-03 2.045120e-05 ; 0.446112 8.228670e-02 6.758415e-03 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 10 153 CA_GB_1_Protein_2 CB_GB_1_Protein_50 1 1.624359e-02 3.067409e-04 ; 0.516038 2.150464e-01 5.205306e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 381 CA_GB_1_Protein_2 CG_GB_1_Protein_50 1 1.486440e-02 3.107435e-04 ; 0.524859 1.777596e-01 1.536655e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 382 @@ -882,8 +1044,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_2 CE_GB_1_Protein_50 1 4.598238e-03 4.348083e-05 ; 0.459852 1.215696e-01 2.443886e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 10 384 CB_GB_1_Protein_2 CA_GB_1_Protein_3 1 0.000000e+00 5.444594e-05 ; 0.441229 -5.444594e-05 1.000000e+00 9.999892e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 17 CB_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 6.805141e-05 ; 0.449507 -6.805141e-05 9.077544e-01 9.276079e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 18 - CB_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 1.211605e-05 ; 0.389296 -1.211605e-05 4.490025e-04 1.236309e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 19 + CB_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 1.208381e-05 ; 0.389210 -1.208381e-05 4.490025e-04 1.236309e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 19 + CB_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 1.521246e-05 ; 0.396750 -1.521246e-05 0.000000e+00 1.053547e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 20 CB_GB_1_Protein_2 CD2_GB_1_Protein_3 1 0.000000e+00 1.740129e-04 ; 0.486088 -1.740129e-04 8.774960e-03 1.069135e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 21 + CB_GB_1_Protein_2 CE1_GB_1_Protein_3 1 0.000000e+00 1.162058e-05 ; 0.387944 -1.162058e-05 0.000000e+00 4.890763e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 22 + CB_GB_1_Protein_2 CE2_GB_1_Protein_3 1 0.000000e+00 1.215865e-05 ; 0.389410 -1.215865e-05 0.000000e+00 5.209598e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 23 + CB_GB_1_Protein_2 CZ_GB_1_Protein_3 1 0.000000e+00 9.026799e-06 ; 0.379864 -9.026799e-06 0.000000e+00 2.773176e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 24 + CB_GB_1_Protein_2 OH_GB_1_Protein_3 1 0.000000e+00 6.632276e-06 ; 0.370230 -6.632276e-06 0.000000e+00 1.522252e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 11 25 CB_GB_1_Protein_2 C_GB_1_Protein_3 1 0.000000e+00 1.029457e-05 ; 0.384047 -1.029457e-05 1.000000e+00 7.361976e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 26 CB_GB_1_Protein_2 O_GB_1_Protein_3 1 0.000000e+00 7.781975e-06 ; 0.375195 -7.781975e-06 9.039773e-01 3.386946e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 11 27 CB_GB_1_Protein_2 N_GB_1_Protein_4 1 0.000000e+00 5.721635e-05 ; 0.443057 -5.721635e-05 3.215145e-02 1.692305e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 11 28 @@ -893,6 +1060,26 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 4.426896e-05 ; 0.433686 -4.426896e-05 1.871354e-02 6.729959e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 32 CB_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 3.373555e-05 ; 0.423975 -3.373555e-05 1.848014e-02 6.847966e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 33 CB_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.128830e-05 ; 0.387007 -1.128830e-05 5.992927e-03 3.478627e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 11 34 + CB_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 1.036488e-05 ; 0.384265 -1.036488e-05 0.000000e+00 4.335074e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 35 + CB_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 6.253054e-06 ; 0.368418 -6.253054e-06 0.000000e+00 5.363699e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 11 36 + CB_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 3.775854e-06 ; 0.353252 -3.775854e-06 0.000000e+00 7.640072e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 11 37 + CB_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 5.085633e-05 ; 0.438728 -5.085633e-05 0.000000e+00 2.909884e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 38 + CB_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 2.674965e-05 ; 0.415856 -2.674965e-05 0.000000e+00 1.680918e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 39 + CB_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 5.666435e-05 ; 0.442700 -5.666435e-05 0.000000e+00 3.065661e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 40 + CB_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 2.395839e-05 ; 0.412055 -2.395839e-05 0.000000e+00 1.464312e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 41 + CB_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 3.281950e-05 ; 0.423004 -3.281950e-05 0.000000e+00 2.267591e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 42 + CB_GB_1_Protein_2 C_GB_1_Protein_5 1 0.000000e+00 1.622312e-05 ; 0.398882 -1.622312e-05 0.000000e+00 2.964202e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 43 + CB_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 6.188548e-06 ; 0.368100 -6.188548e-06 0.000000e+00 5.206285e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 11 44 + CB_GB_1_Protein_2 N_GB_1_Protein_6 1 0.000000e+00 7.586622e-06 ; 0.374401 -7.586622e-06 0.000000e+00 4.630450e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 11 45 + CB_GB_1_Protein_2 CA_GB_1_Protein_6 1 0.000000e+00 8.433353e-05 ; 0.457615 -8.433353e-05 0.000000e+00 4.140612e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 46 + CB_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 4.023557e-05 ; 0.430247 -4.023557e-05 0.000000e+00 7.661757e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 47 + CB_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 2.160452e-05 ; 0.408519 -2.160452e-05 0.000000e+00 9.640167e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 48 + CB_GB_1_Protein_2 CG2_GB_1_Protein_6 1 0.000000e+00 1.460391e-05 ; 0.395402 -1.460391e-05 0.000000e+00 5.733465e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 49 + CB_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 1.538957e-05 ; 0.397133 -1.538957e-05 0.000000e+00 1.051496e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 50 + CB_GB_1_Protein_2 CB_GB_1_Protein_7 1 0.000000e+00 3.573781e-05 ; 0.426017 -3.573781e-05 0.000000e+00 1.181460e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 55 + CB_GB_1_Protein_2 CG_GB_1_Protein_7 1 0.000000e+00 8.335989e-05 ; 0.457172 -8.335989e-05 0.000000e+00 3.693740e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 56 + CB_GB_1_Protein_2 CD1_GB_1_Protein_7 1 0.000000e+00 2.997656e-05 ; 0.419822 -2.997656e-05 0.000000e+00 3.452742e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 57 + CB_GB_1_Protein_2 CD2_GB_1_Protein_7 1 0.000000e+00 2.816253e-05 ; 0.417644 -2.816253e-05 0.000000e+00 1.918507e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 11 58 CB_GB_1_Protein_2 CA_GB_1_Protein_17 1 2.527399e-02 7.246326e-04 ; 0.553232 2.203788e-01 6.197589e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 127 CB_GB_1_Protein_2 CB_GB_1_Protein_17 1 1.089480e-02 1.266919e-04 ; 0.475980 2.342229e-01 9.748914e-01 8.874250e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 128 CB_GB_1_Protein_2 OG1_GB_1_Protein_17 1 1.640527e-03 4.549545e-06 ; 0.374827 1.478899e-01 5.782415e-02 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 11 129 @@ -909,9 +1096,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_2 CD_GB_1_Protein_19 1 6.402118e-03 5.439608e-05 ; 0.451725 1.883735e-01 2.174739e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 11 144 CB_GB_1_Protein_2 OE1_GB_1_Protein_19 1 1.399484e-03 2.731704e-06 ; 0.353518 1.792430e-01 1.613086e-01 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 11 145 CB_GB_1_Protein_2 OE2_GB_1_Protein_19 1 1.285652e-03 2.355271e-06 ; 0.349800 1.754471e-01 1.424670e-01 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 11 146 - CB_GB_1_Protein_2 N_GB_1_Protein_20 1 0.000000e+00 1.281754e-05 ; 0.391126 -1.281754e-05 2.235000e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 11 149 - CB_GB_1_Protein_2 O_GB_1_Protein_49 1 0.000000e+00 4.657537e-06 ; 0.359484 -4.657537e-06 1.799850e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 11 378 - CB_GB_1_Protein_2 CA_GB_1_Protein_50 1 0.000000e+00 7.303114e-05 ; 0.452160 -7.303114e-05 1.904100e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 11 380 CB_GB_1_Protein_2 CB_GB_1_Protein_50 1 1.292940e-02 2.880580e-04 ; 0.530457 1.450830e-01 5.274980e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 381 CB_GB_1_Protein_2 CG_GB_1_Protein_50 1 6.420835e-03 1.381962e-04 ; 0.527413 7.458077e-02 5.252167e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 382 CB_GB_1_Protein_2 CD_GB_1_Protein_50 1 8.533141e-03 1.557225e-04 ; 0.513106 1.168978e-01 2.097449e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 11 383 @@ -919,34 +1103,59 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- OG1_GB_1_Protein_2 O_GB_1_Protein_2 1 0.000000e+00 2.230608e-06 ; 0.338092 -2.230608e-06 4.839329e-01 7.595869e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 15 OG1_GB_1_Protein_2 N_GB_1_Protein_3 1 0.000000e+00 8.279578e-06 ; 0.377138 -8.279578e-06 6.976770e-02 6.888533e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 12 16 OG1_GB_1_Protein_2 CA_GB_1_Protein_3 1 0.000000e+00 4.649549e-05 ; 0.435463 -4.649549e-05 1.734838e-02 5.047946e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 17 - OG1_GB_1_Protein_2 C_GB_1_Protein_3 1 0.000000e+00 1.072394e-06 ; 0.318075 -1.072394e-06 3.674800e-04 8.229687e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 26 - OG1_GB_1_Protein_2 O_GB_1_Protein_3 1 0.000000e+00 5.431521e-07 ; 0.300545 -5.431521e-07 3.754700e-04 6.537169e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 27 - OG1_GB_1_Protein_2 CG_GB_1_Protein_4 1 0.000000e+00 4.504094e-06 ; 0.358482 -4.504094e-06 1.109250e-05 3.159967e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 31 - OG1_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 3.094540e-06 ; 0.347443 -3.094540e-06 1.402600e-04 1.979728e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 32 - OG1_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 6.344222e-06 ; 0.368863 -6.344222e-06 1.892650e-04 2.476568e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 33 - OG1_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.523326e-06 ; 0.327516 -1.523326e-06 1.895525e-04 1.600688e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 12 34 - OG1_GB_1_Protein_2 CA_GB_1_Protein_17 1 0.000000e+00 5.876658e-06 ; 0.366517 -5.876658e-06 3.788350e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 127 + OG1_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 2.366877e-06 ; 0.339767 -2.366877e-06 0.000000e+00 6.942834e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 18 + OG1_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 1.017591e-06 ; 0.316688 -1.017591e-06 0.000000e+00 3.262246e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 19 + OG1_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 2.702082e-06 ; 0.343538 -2.702082e-06 0.000000e+00 3.409037e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 20 + OG1_GB_1_Protein_2 CD2_GB_1_Protein_3 1 0.000000e+00 2.891764e-06 ; 0.345486 -2.891764e-06 0.000000e+00 3.558211e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 21 + OG1_GB_1_Protein_2 CE1_GB_1_Protein_3 1 0.000000e+00 1.689905e-06 ; 0.330361 -1.689905e-06 0.000000e+00 2.360564e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 22 + OG1_GB_1_Protein_2 CE2_GB_1_Protein_3 1 0.000000e+00 2.577590e-06 ; 0.342190 -2.577590e-06 0.000000e+00 2.500373e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 23 + OG1_GB_1_Protein_2 CZ_GB_1_Protein_3 1 0.000000e+00 9.756654e-07 ; 0.315579 -9.756654e-07 0.000000e+00 1.495697e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 24 + OG1_GB_1_Protein_2 OH_GB_1_Protein_3 1 0.000000e+00 5.979840e-07 ; 0.302964 -5.979840e-07 0.000000e+00 1.996482e-03 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 12 25 + OG1_GB_1_Protein_2 C_GB_1_Protein_3 1 0.000000e+00 1.039818e-06 ; 0.317258 -1.039818e-06 3.674800e-04 8.229687e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 26 + OG1_GB_1_Protein_2 O_GB_1_Protein_3 1 0.000000e+00 5.338020e-07 ; 0.300111 -5.338020e-07 3.754700e-04 6.537169e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 27 + OG1_GB_1_Protein_2 N_GB_1_Protein_4 1 0.000000e+00 5.612480e-07 ; 0.301367 -5.612480e-07 0.000000e+00 2.302066e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 12 28 + OG1_GB_1_Protein_2 CA_GB_1_Protein_4 1 0.000000e+00 5.034423e-06 ; 0.361823 -5.034423e-06 0.000000e+00 3.440072e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 29 + OG1_GB_1_Protein_2 CB_GB_1_Protein_4 1 0.000000e+00 3.177084e-06 ; 0.348206 -3.177084e-06 0.000000e+00 2.331563e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 30 + OG1_GB_1_Protein_2 CG_GB_1_Protein_4 1 0.000000e+00 3.157587e-06 ; 0.348027 -3.157587e-06 1.109250e-05 3.159967e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 31 + OG1_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 2.666481e-06 ; 0.343159 -2.666481e-06 1.402600e-04 1.979728e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 32 + OG1_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 6.024632e-06 ; 0.367277 -6.024632e-06 1.892650e-04 2.476568e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 33 + OG1_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.392497e-06 ; 0.325074 -1.392497e-06 1.895525e-04 1.600688e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 12 34 + OG1_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 7.356302e-07 ; 0.308240 -7.356302e-07 0.000000e+00 9.338375e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 35 + OG1_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 1.010667e-06 ; 0.316508 -1.010667e-06 0.000000e+00 1.932656e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 36 + OG1_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 7.378503e-07 ; 0.308317 -7.378503e-07 0.000000e+00 1.093507e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 12 37 + OG1_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 3.277475e-06 ; 0.349109 -3.277475e-06 0.000000e+00 7.965237e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 38 + OG1_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 2.830259e-06 ; 0.344867 -2.830259e-06 0.000000e+00 4.935228e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 39 + OG1_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 6.572384e-06 ; 0.369950 -6.572384e-06 0.000000e+00 1.066877e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 40 + OG1_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 5.368701e-06 ; 0.363766 -5.368701e-06 0.000000e+00 5.991335e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 41 + OG1_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 2.579716e-06 ; 0.342214 -2.579716e-06 0.000000e+00 1.117588e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 42 + OG1_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 4.205122e-07 ; 0.294204 -4.205122e-07 0.000000e+00 1.532042e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 44 + OG1_GB_1_Protein_2 CA_GB_1_Protein_6 1 0.000000e+00 6.281009e-06 ; 0.368555 -6.281009e-06 0.000000e+00 9.505375e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 46 + OG1_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 6.813750e-06 ; 0.371064 -6.813750e-06 0.000000e+00 1.941535e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 47 + OG1_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 3.524485e-06 ; 0.351230 -3.524485e-06 0.000000e+00 3.543927e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 48 + OG1_GB_1_Protein_2 CG2_GB_1_Protein_6 1 0.000000e+00 2.422599e-06 ; 0.340427 -2.422599e-06 0.000000e+00 1.645535e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 49 + OG1_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 2.644986e-06 ; 0.342927 -2.644986e-06 0.000000e+00 3.748725e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 50 + OG1_GB_1_Protein_2 CG_GB_1_Protein_7 1 0.000000e+00 6.174085e-06 ; 0.368028 -6.174085e-06 0.000000e+00 8.235975e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 56 + OG1_GB_1_Protein_2 CD1_GB_1_Protein_7 1 0.000000e+00 2.215305e-06 ; 0.337898 -2.215305e-06 0.000000e+00 7.638300e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 57 + OG1_GB_1_Protein_2 CD2_GB_1_Protein_7 1 0.000000e+00 2.217125e-06 ; 0.337922 -2.217125e-06 0.000000e+00 7.689950e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 58 OG1_GB_1_Protein_2 CB_GB_1_Protein_17 1 1.734550e-03 6.159345e-06 ; 0.390593 1.221178e-01 2.488115e-02 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 128 OG1_GB_1_Protein_2 CG2_GB_1_Protein_17 1 1.392539e-03 4.690311e-06 ; 0.387168 1.033601e-01 1.346825e-02 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 12 130 - OG1_GB_1_Protein_2 C_GB_1_Protein_17 1 0.000000e+00 1.272833e-06 ; 0.322649 -1.272833e-06 1.895750e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 131 - OG1_GB_1_Protein_2 N_GB_1_Protein_18 1 0.000000e+00 6.884263e-07 ; 0.306541 -6.884263e-07 3.397875e-04 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 12 133 - OG1_GB_1_Protein_2 CB_GB_1_Protein_18 1 0.000000e+00 7.821167e-06 ; 0.375352 -7.821167e-06 2.794500e-05 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 135 OG1_GB_1_Protein_2 CA_GB_1_Protein_19 1 3.528598e-03 1.657709e-05 ; 0.409246 1.877743e-01 2.132513e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 141 OG1_GB_1_Protein_2 CB_GB_1_Protein_19 1 1.915510e-03 5.402386e-06 ; 0.375881 1.697943e-01 1.184089e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 142 OG1_GB_1_Protein_2 CG_GB_1_Protein_19 1 1.024435e-03 1.433803e-06 ; 0.334452 1.829866e-01 1.823292e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 143 OG1_GB_1_Protein_2 CD_GB_1_Protein_19 1 9.669507e-04 1.404065e-06 ; 0.336509 1.664797e-01 1.062386e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 12 144 OG1_GB_1_Protein_2 OE1_GB_1_Protein_19 1 1.736445e-04 4.384104e-08 ; 0.251403 1.719418e-01 1.270287e-01 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 12 145 OG1_GB_1_Protein_2 OE2_GB_1_Protein_19 1 1.787520e-04 4.699167e-08 ; 0.253102 1.699891e-01 1.191662e-01 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 12 146 - OG1_GB_1_Protein_2 O_GB_1_Protein_49 1 0.000000e+00 4.051352e-07 ; 0.293292 -4.051352e-07 1.892475e-04 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 12 378 - OG1_GB_1_Protein_2 CA_GB_1_Protein_50 1 0.000000e+00 7.230455e-06 ; 0.372904 -7.230455e-06 6.169250e-05 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 12 380 - OG1_GB_1_Protein_2 CB_GB_1_Protein_50 1 0.000000e+00 3.102513e-06 ; 0.347517 -3.102513e-06 1.895700e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 381 - OG1_GB_1_Protein_2 CG_GB_1_Protein_50 1 0.000000e+00 3.102900e-06 ; 0.347521 -3.102900e-06 1.893675e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 382 - OG1_GB_1_Protein_2 CE_GB_1_Protein_50 1 0.000000e+00 2.868913e-06 ; 0.345257 -2.868913e-06 3.614350e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 12 384 - OG1_GB_1_Protein_2 NZ_GB_1_Protein_50 1 0.000000e+00 1.272390e-06 ; 0.322640 -1.272390e-06 1.893850e-04 0.000000e+00 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 12 385 CG2_GB_1_Protein_2 O_GB_1_Protein_2 1 0.000000e+00 3.286133e-06 ; 0.349186 -3.286133e-06 9.983442e-01 9.058214e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 13 15 CG2_GB_1_Protein_2 N_GB_1_Protein_3 1 0.000000e+00 2.457144e-06 ; 0.340828 -2.457144e-06 9.998267e-01 9.630103e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 13 16 CG2_GB_1_Protein_2 CA_GB_1_Protein_3 1 0.000000e+00 9.755506e-06 ; 0.382329 -9.755506e-06 9.898927e-01 6.410544e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 17 CG2_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 4.265791e-05 ; 0.432348 -4.265791e-05 1.410404e-01 1.270287e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 18 + CG2_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 4.951399e-06 ; 0.361322 -4.951399e-06 0.000000e+00 2.972061e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 19 + CG2_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 9.407166e-06 ; 0.381173 -9.407166e-06 0.000000e+00 2.775169e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 20 + CG2_GB_1_Protein_2 CD2_GB_1_Protein_3 1 0.000000e+00 7.482968e-06 ; 0.373972 -7.482968e-06 0.000000e+00 2.904105e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 21 + CG2_GB_1_Protein_2 CE1_GB_1_Protein_3 1 0.000000e+00 6.074977e-06 ; 0.367532 -6.074977e-06 0.000000e+00 1.967847e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 22 + CG2_GB_1_Protein_2 CE2_GB_1_Protein_3 1 0.000000e+00 6.208238e-06 ; 0.368197 -6.208238e-06 0.000000e+00 2.014535e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 23 + CG2_GB_1_Protein_2 CZ_GB_1_Protein_3 1 0.000000e+00 3.511784e-06 ; 0.351124 -3.511784e-06 0.000000e+00 1.466517e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 24 + CG2_GB_1_Protein_2 OH_GB_1_Protein_3 1 0.000000e+00 2.417858e-06 ; 0.340371 -2.417858e-06 0.000000e+00 1.616902e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 13 25 CG2_GB_1_Protein_2 C_GB_1_Protein_3 1 0.000000e+00 2.328745e-06 ; 0.339308 -2.328745e-06 9.621114e-01 2.041048e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 26 CG2_GB_1_Protein_2 O_GB_1_Protein_3 1 0.000000e+00 1.456795e-06 ; 0.326300 -1.456795e-06 9.480584e-01 1.353541e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 13 27 CG2_GB_1_Protein_2 N_GB_1_Protein_4 1 0.000000e+00 1.572510e-05 ; 0.397847 -1.572510e-05 2.553715e-01 5.609443e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 13 28 @@ -956,12 +1165,32 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG2_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 1.498686e-05 ; 0.396256 -1.498686e-05 4.042527e-02 4.169513e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 32 CG2_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 2.099993e-05 ; 0.407554 -2.099993e-05 5.029852e-02 3.627338e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 33 CG2_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.662845e-05 ; 0.399703 -1.662845e-05 6.353560e-03 2.070730e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 13 34 + CG2_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 4.579597e-06 ; 0.358979 -4.579597e-06 0.000000e+00 1.927627e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 35 + CG2_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 7.883476e-06 ; 0.375601 -7.883476e-06 0.000000e+00 2.683979e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 13 36 + CG2_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 3.515090e-06 ; 0.351152 -3.515090e-06 0.000000e+00 3.986615e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 13 37 + CG2_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 1.871344e-05 ; 0.403657 -1.871344e-05 0.000000e+00 1.427952e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 38 + CG2_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 1.986192e-05 ; 0.405666 -1.986192e-05 0.000000e+00 9.173195e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 39 + CG2_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 2.427666e-05 ; 0.412508 -2.427666e-05 0.000000e+00 1.868708e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 40 + CG2_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 1.594378e-05 ; 0.398305 -1.594378e-05 0.000000e+00 1.069428e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 41 + CG2_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 1.906659e-05 ; 0.404287 -1.906659e-05 0.000000e+00 1.348980e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 42 + CG2_GB_1_Protein_2 C_GB_1_Protein_5 1 0.000000e+00 5.866195e-06 ; 0.366463 -5.866195e-06 0.000000e+00 2.924720e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 43 + CG2_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 1.938121e-06 ; 0.334155 -1.938121e-06 0.000000e+00 4.211622e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 13 44 + CG2_GB_1_Protein_2 N_GB_1_Protein_6 1 0.000000e+00 2.789611e-06 ; 0.344452 -2.789611e-06 0.000000e+00 5.215975e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 13 45 + CG2_GB_1_Protein_2 CA_GB_1_Protein_6 1 0.000000e+00 2.948210e-05 ; 0.419240 -2.948210e-05 0.000000e+00 2.941727e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 46 + CG2_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 1.264125e-05 ; 0.390675 -1.264125e-05 0.000000e+00 5.804340e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 47 + CG2_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 9.129545e-06 ; 0.380222 -9.129545e-06 0.000000e+00 8.007157e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 48 + CG2_GB_1_Protein_2 CG2_GB_1_Protein_6 1 0.000000e+00 1.294866e-05 ; 0.391458 -1.294866e-05 0.000000e+00 4.552590e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 49 + CG2_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 1.187559e-05 ; 0.388646 -1.187559e-05 0.000000e+00 9.119775e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 50 + CG2_GB_1_Protein_2 CA_GB_1_Protein_7 1 0.000000e+00 2.559661e-05 ; 0.414332 -2.559661e-05 0.000000e+00 8.355700e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 54 + CG2_GB_1_Protein_2 CB_GB_1_Protein_7 1 0.000000e+00 1.306578e-05 ; 0.391752 -1.306578e-05 0.000000e+00 1.284290e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 55 + CG2_GB_1_Protein_2 CG_GB_1_Protein_7 1 0.000000e+00 3.018716e-05 ; 0.420067 -3.018716e-05 0.000000e+00 3.696507e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 56 + CG2_GB_1_Protein_2 CD1_GB_1_Protein_7 1 0.000000e+00 1.061901e-05 ; 0.385041 -1.061901e-05 0.000000e+00 2.796652e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 57 + CG2_GB_1_Protein_2 CD2_GB_1_Protein_7 1 0.000000e+00 1.063712e-05 ; 0.385096 -1.063712e-05 0.000000e+00 2.842310e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 58 CG2_GB_1_Protein_2 CA_GB_1_Protein_17 1 6.495173e-03 4.516421e-05 ; 0.436885 2.335216e-01 9.527765e-01 4.636000e-05 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 127 CG2_GB_1_Protein_2 CB_GB_1_Protein_17 1 1.456399e-03 2.259310e-06 ; 0.340238 2.347066e-01 9.904446e-01 2.932025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 128 CG2_GB_1_Protein_2 OG1_GB_1_Protein_17 1 8.555991e-04 8.201754e-07 ; 0.314007 2.231382e-01 6.783220e-01 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 13 129 CG2_GB_1_Protein_2 CG2_GB_1_Protein_17 1 1.152237e-03 1.418429e-06 ; 0.327374 2.340000e-01 9.678075e-01 3.470200e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 13 130 CG2_GB_1_Protein_2 C_GB_1_Protein_17 1 5.556901e-03 3.797997e-05 ; 0.435633 2.032595e-01 3.539537e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 131 - CG2_GB_1_Protein_2 O_GB_1_Protein_17 1 0.000000e+00 2.245091e-06 ; 0.338275 -2.245091e-06 1.035000e-05 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 13 132 CG2_GB_1_Protein_2 N_GB_1_Protein_18 1 3.164421e-03 1.136627e-05 ; 0.391340 2.202473e-01 6.170989e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 13 133 CG2_GB_1_Protein_2 CA_GB_1_Protein_18 1 8.868190e-03 8.587861e-05 ; 0.461681 2.289418e-01 8.201788e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 134 CG2_GB_1_Protein_2 CB_GB_1_Protein_18 1 6.660798e-03 1.249964e-04 ; 0.515500 8.873503e-02 8.346027e-03 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 13 135 @@ -974,8 +1203,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG2_GB_1_Protein_2 CD_GB_1_Protein_19 1 2.429175e-03 1.063677e-05 ; 0.404475 1.386908e-01 4.279415e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 13 144 CG2_GB_1_Protein_2 OE1_GB_1_Protein_19 1 4.235235e-04 4.291263e-07 ; 0.316921 1.044985e-01 1.397940e-02 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 13 145 CG2_GB_1_Protein_2 OE2_GB_1_Protein_19 1 4.131583e-04 4.187581e-07 ; 0.316938 1.019083e-01 1.284343e-02 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 13 146 - CG2_GB_1_Protein_2 CE_GB_1_Protein_50 1 0.000000e+00 1.290648e-05 ; 0.391352 -1.290648e-05 1.813475e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 13 384 - CG2_GB_1_Protein_2 NZ_GB_1_Protein_50 1 0.000000e+00 6.548152e-06 ; 0.369837 -6.548152e-06 2.349000e-05 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 13 385 C_GB_1_Protein_2 CG_GB_1_Protein_3 1 0.000000e+00 2.635217e-06 ; 0.342821 -2.635217e-06 1.000000e+00 9.469116e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 19 C_GB_1_Protein_2 CD1_GB_1_Protein_3 1 0.000000e+00 2.201241e-05 ; 0.409156 -2.201241e-05 6.823087e-01 5.139555e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 20 C_GB_1_Protein_2 CD2_GB_1_Protein_3 1 0.000000e+00 2.998529e-06 ; 0.346531 -2.998529e-06 9.995677e-01 5.261384e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 21 @@ -990,24 +1217,31 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 3.966436e-06 ; 0.354705 -3.966436e-06 6.740087e-03 2.935155e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 32 C_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 5.235428e-06 ; 0.363005 -5.235428e-06 6.051797e-03 2.045201e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 33 C_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 8.830546e-07 ; 0.312967 -8.830546e-07 3.040727e-03 1.379130e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 14 34 + C_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 1.662513e-06 ; 0.329911 -1.662513e-06 0.000000e+00 2.791778e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 35 + C_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 5.840822e-07 ; 0.302371 -5.840822e-07 0.000000e+00 2.601984e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 14 36 + C_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 1.916622e-06 ; 0.333845 -1.916622e-06 0.000000e+00 3.672675e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 14 37 + C_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 5.815502e-06 ; 0.366198 -5.815502e-06 0.000000e+00 5.825475e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 38 + C_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 3.071346e-06 ; 0.347225 -3.071346e-06 0.000000e+00 4.823162e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 39 + C_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 7.181158e-06 ; 0.372692 -7.181158e-06 0.000000e+00 7.404432e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 40 + C_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 5.756585e-06 ; 0.365887 -5.756585e-06 0.000000e+00 2.446997e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 14 41 + C_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 6.080799e-06 ; 0.367562 -6.080799e-06 0.000000e+00 4.146917e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 14 42 + C_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 8.867607e-07 ; 0.313077 -8.867607e-07 0.000000e+00 7.981125e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 14 44 + C_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 1.366667e-05 ; 0.393223 -1.366667e-05 0.000000e+00 6.573600e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 47 + C_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 6.726947e-06 ; 0.370668 -6.726947e-06 0.000000e+00 7.373850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 48 + C_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 5.034108e-06 ; 0.361821 -5.034108e-06 0.000000e+00 7.553125e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 14 50 C_GB_1_Protein_2 CB_GB_1_Protein_17 1 1.015520e-02 1.398062e-04 ; 0.489560 1.844127e-01 1.910387e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 128 C_GB_1_Protein_2 OG1_GB_1_Protein_17 1 9.163242e-04 2.653236e-06 ; 0.377533 7.911567e-02 6.092317e-03 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 14 129 C_GB_1_Protein_2 CG2_GB_1_Protein_17 1 2.968284e-03 1.618154e-05 ; 0.419520 1.361228e-01 3.934514e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 14 130 C_GB_1_Protein_2 CA_GB_1_Protein_18 1 1.049603e-02 1.561830e-04 ; 0.495946 1.763424e-01 1.467027e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 134 - C_GB_1_Protein_2 CG2_GB_1_Protein_18 1 0.000000e+00 6.093527e-06 ; 0.367626 -6.093527e-06 4.946250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 14 137 C_GB_1_Protein_2 C_GB_1_Protein_18 1 5.233308e-03 3.113433e-05 ; 0.425674 2.199141e-01 6.104069e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 138 C_GB_1_Protein_2 O_GB_1_Protein_18 1 1.145812e-03 1.397169e-06 ; 0.326856 2.349188e-01 9.973473e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 14 139 C_GB_1_Protein_2 CA_GB_1_Protein_19 1 1.022733e-02 1.165095e-04 ; 0.474351 2.244417e-01 7.078799e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 141 C_GB_1_Protein_2 CG_GB_1_Protein_19 1 3.500951e-03 3.469871e-05 ; 0.463470 8.830773e-02 8.230147e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 143 - C_GB_1_Protein_2 N_GB_1_Protein_20 1 0.000000e+00 2.135777e-06 ; 0.336871 -2.135777e-06 1.865250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 14 149 - C_GB_1_Protein_2 CA_GB_1_Protein_20 1 0.000000e+00 1.986559e-05 ; 0.405672 -1.986559e-05 8.262500e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 150 C_GB_1_Protein_2 CA_GB_1_Protein_50 1 9.880358e-03 1.433709e-04 ; 0.493872 1.702254e-01 1.200910e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 14 380 C_GB_1_Protein_2 CB_GB_1_Protein_50 1 4.361469e-03 2.054156e-05 ; 0.409418 2.315113e-01 8.921194e-01 2.955000e-06 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 381 C_GB_1_Protein_2 CG_GB_1_Protein_50 1 6.453147e-03 5.092553e-05 ; 0.446198 2.044314e-01 3.677898e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 382 C_GB_1_Protein_2 CD_GB_1_Protein_50 1 2.513945e-03 1.055098e-05 ; 0.401627 1.497472e-01 6.144730e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 383 C_GB_1_Protein_2 CE_GB_1_Protein_50 1 1.555541e-03 5.537536e-06 ; 0.390756 1.092411e-01 1.632618e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 14 384 - C_GB_1_Protein_2 NZ_GB_1_Protein_50 1 0.000000e+00 2.607470e-06 ; 0.342519 -2.607470e-06 4.441200e-04 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 14 385 - C_GB_1_Protein_2 C_GB_1_Protein_50 1 0.000000e+00 3.065844e-06 ; 0.347173 -3.065844e-06 1.148125e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 14 386 C_GB_1_Protein_2 O_GB_1_Protein_50 1 1.684581e-03 6.089372e-06 ; 0.391754 1.165068e-01 2.070782e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 14 387 O_GB_1_Protein_2 O_GB_1_Protein_2 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 15 O_GB_1_Protein_2 CB_GB_1_Protein_3 1 0.000000e+00 3.158766e-05 ; 0.421657 -3.158766e-05 9.999866e-01 9.999404e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 18 @@ -1026,9 +1260,24 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_2 CD_GB_1_Protein_4 1 0.000000e+00 6.489977e-07 ; 0.305038 -6.489977e-07 9.208682e-03 6.598102e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 32 O_GB_1_Protein_2 CE_GB_1_Protein_4 1 0.000000e+00 6.935855e-07 ; 0.306731 -6.935855e-07 8.152382e-03 4.916410e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 33 O_GB_1_Protein_2 NZ_GB_1_Protein_4 1 0.000000e+00 1.074369e-06 ; 0.318124 -1.074369e-06 4.085802e-03 2.954357e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 15 34 - O_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 36 - O_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 44 + O_GB_1_Protein_2 C_GB_1_Protein_4 1 0.000000e+00 5.092338e-07 ; 0.298935 -5.092338e-07 0.000000e+00 1.738384e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 15 35 + O_GB_1_Protein_2 O_GB_1_Protein_4 1 0.000000e+00 9.982598e-06 ; 0.383063 -9.982598e-06 0.000000e+00 8.086041e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 15 36 + O_GB_1_Protein_2 N_GB_1_Protein_5 1 0.000000e+00 3.739097e-07 ; 0.291338 -3.739097e-07 0.000000e+00 6.556475e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 15 37 + O_GB_1_Protein_2 CA_GB_1_Protein_5 1 0.000000e+00 2.674432e-06 ; 0.343244 -2.674432e-06 0.000000e+00 8.922100e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 38 + O_GB_1_Protein_2 CB_GB_1_Protein_5 1 0.000000e+00 2.862459e-06 ; 0.345193 -2.862459e-06 0.000000e+00 6.656707e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 39 + O_GB_1_Protein_2 CG_GB_1_Protein_5 1 0.000000e+00 6.119289e-06 ; 0.367755 -6.119289e-06 0.000000e+00 1.251721e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 40 + O_GB_1_Protein_2 CD1_GB_1_Protein_5 1 0.000000e+00 9.255461e-06 ; 0.380656 -9.255461e-06 0.000000e+00 5.319370e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 15 41 + O_GB_1_Protein_2 CD2_GB_1_Protein_5 1 0.000000e+00 1.326362e-06 ; 0.323759 -1.326362e-06 0.000000e+00 9.049462e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 15 42 + O_GB_1_Protein_2 C_GB_1_Protein_5 1 0.000000e+00 9.367727e-07 ; 0.314511 -9.367727e-07 0.000000e+00 1.270665e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 15 43 + O_GB_1_Protein_2 O_GB_1_Protein_5 1 0.000000e+00 6.776429e-06 ; 0.370894 -6.776429e-06 0.000000e+00 7.544367e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 15 44 + O_GB_1_Protein_2 CA_GB_1_Protein_6 1 0.000000e+00 4.291256e-06 ; 0.357039 -4.291256e-06 0.000000e+00 5.905550e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 46 + O_GB_1_Protein_2 CB_GB_1_Protein_6 1 0.000000e+00 4.522213e-06 ; 0.358602 -4.522213e-06 0.000000e+00 9.056400e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 47 + O_GB_1_Protein_2 CG1_GB_1_Protein_6 1 0.000000e+00 2.075242e-06 ; 0.336064 -2.075242e-06 0.000000e+00 5.744050e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 48 + O_GB_1_Protein_2 CG2_GB_1_Protein_6 1 0.000000e+00 1.613229e-06 ; 0.329085 -1.613229e-06 0.000000e+00 7.999300e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 15 49 + O_GB_1_Protein_2 CD_GB_1_Protein_6 1 0.000000e+00 1.694986e-06 ; 0.330443 -1.694986e-06 0.000000e+00 1.215030e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 15 50 O_GB_1_Protein_2 O_GB_1_Protein_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 52 + O_GB_1_Protein_2 CG_GB_1_Protein_7 1 0.000000e+00 4.167267e-06 ; 0.356167 -4.167267e-06 0.000000e+00 4.694300e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 56 + O_GB_1_Protein_2 CD2_GB_1_Protein_7 1 0.000000e+00 1.557002e-06 ; 0.328114 -1.557002e-06 0.000000e+00 6.000725e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 15 58 O_GB_1_Protein_2 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 60 O_GB_1_Protein_2 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 65 O_GB_1_Protein_2 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 68 @@ -1042,7 +1291,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_2 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 15 116 O_GB_1_Protein_2 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 118 O_GB_1_Protein_2 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 125 - O_GB_1_Protein_2 OG1_GB_1_Protein_17 1 0.000000e+00 3.912741e-07 ; 0.292442 -3.912741e-07 2.537500e-04 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 15 129 O_GB_1_Protein_2 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 132 O_GB_1_Protein_2 O_GB_1_Protein_18 1 5.584149e-03 3.521321e-05 ; 0.429825 2.213851e-01 6.405056e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 15 139 O_GB_1_Protein_2 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 15 145 @@ -1094,7 +1342,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_2 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 15 364 O_GB_1_Protein_2 O_GB_1_Protein_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 366 O_GB_1_Protein_2 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 371 - O_GB_1_Protein_2 C_GB_1_Protein_49 1 0.000000e+00 1.074306e-06 ; 0.318122 -1.074306e-06 4.587250e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 15 377 O_GB_1_Protein_2 O_GB_1_Protein_49 1 3.131222e-03 1.138832e-05 ; 0.392155 2.152326e-01 5.237111e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 15 378 O_GB_1_Protein_2 CA_GB_1_Protein_50 1 5.261093e-03 3.159399e-05 ; 0.426339 2.190219e-01 5.928439e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 380 O_GB_1_Protein_2 CB_GB_1_Protein_50 1 8.588436e-04 7.883634e-07 ; 0.311747 2.339062e-01 9.648419e-01 2.000925e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 381 @@ -1103,7 +1350,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_2 CE_GB_1_Protein_50 1 3.979441e-04 3.080733e-07 ; 0.303020 1.285080e-01 3.066756e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 15 384 O_GB_1_Protein_2 C_GB_1_Protein_50 1 1.515827e-03 5.291749e-06 ; 0.389486 1.085526e-01 1.596246e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 15 386 O_GB_1_Protein_2 O_GB_1_Protein_50 1 2.106430e-03 4.755482e-06 ; 0.362194 2.332597e-01 9.446467e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 15 387 - O_GB_1_Protein_2 CA_GB_1_Protein_51 1 0.000000e+00 6.598839e-06 ; 0.370074 -6.598839e-06 4.947500e-06 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 15 389 O_GB_1_Protein_2 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 394 O_GB_1_Protein_2 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 405 O_GB_1_Protein_2 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 15 412 @@ -1123,7 +1369,16 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 1.507099e-05 ; 0.396441 -1.507099e-05 1.559111e-02 1.207021e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 31 N_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 5.017429e-07 ; 0.298566 -5.017429e-07 3.665845e-03 5.030435e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 32 N_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 3.914628e-06 ; 0.354316 -3.914628e-06 1.677205e-03 2.762432e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 33 - N_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 2.151784e-06 ; 0.337080 -2.151784e-06 9.963250e-05 2.665765e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 16 34 + N_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 1.852914e-06 ; 0.332906 -1.852914e-06 9.963250e-05 2.665765e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 16 34 + N_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 1.052792e-06 ; 0.317586 -1.052792e-06 0.000000e+00 5.223828e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 16 35 + N_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 2.940343e-07 ; 0.285562 -2.940343e-07 0.000000e+00 2.305416e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 16 36 + N_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 4.006369e-07 ; 0.293019 -4.006369e-07 0.000000e+00 4.683212e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 16 37 + N_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 9.341454e-06 ; 0.380950 -9.341454e-06 0.000000e+00 2.749517e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 16 38 + N_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 4.174228e-06 ; 0.356217 -4.174228e-06 0.000000e+00 1.297280e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 39 + N_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 9.273805e-06 ; 0.380719 -9.273805e-06 0.000000e+00 2.567040e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 16 40 + N_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 3.097440e-06 ; 0.347470 -3.097440e-06 0.000000e+00 1.236280e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 16 41 + N_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 3.089090e-06 ; 0.347392 -3.089090e-06 0.000000e+00 1.207677e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 16 42 + N_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 2.746600e-06 ; 0.344006 -2.746600e-06 0.000000e+00 4.623500e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 16 50 N_GB_1_Protein_3 CA_GB_1_Protein_17 1 6.931114e-03 8.076267e-05 ; 0.476140 1.487084e-01 5.939365e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 16 127 N_GB_1_Protein_3 CB_GB_1_Protein_17 1 8.175222e-03 8.464503e-05 ; 0.466857 1.973957e-01 2.921582e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 16 128 N_GB_1_Protein_3 OG1_GB_1_Protein_17 1 7.599835e-04 1.546620e-06 ; 0.355984 9.336085e-02 9.709920e-03 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 16 129 @@ -1135,13 +1390,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_3 C_GB_1_Protein_18 1 2.090050e-03 4.648535e-06 ; 0.361293 2.349294e-01 9.976937e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 16 138 N_GB_1_Protein_3 O_GB_1_Protein_18 1 2.272367e-04 5.493251e-08 ; 0.249589 2.349998e-01 9.999940e-01 1.929800e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 16 139 N_GB_1_Protein_3 CA_GB_1_Protein_19 1 7.155657e-03 5.521349e-05 ; 0.444528 2.318429e-01 9.018524e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 16 141 - N_GB_1_Protein_3 CG_GB_1_Protein_19 1 0.000000e+00 3.762052e-06 ; 0.353144 -3.762052e-06 3.822950e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 143 - N_GB_1_Protein_3 N_GB_1_Protein_20 1 0.000000e+00 8.798042e-07 ; 0.312871 -8.798042e-07 4.398350e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 16 149 - N_GB_1_Protein_3 CB_GB_1_Protein_20 1 0.000000e+00 3.074273e-06 ; 0.347252 -3.074273e-06 1.807525e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 16 151 N_GB_1_Protein_3 CB_GB_1_Protein_50 1 5.056539e-03 2.946028e-05 ; 0.424193 2.169751e-01 5.544399e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 381 N_GB_1_Protein_3 CG_GB_1_Protein_50 1 2.663655e-03 2.071161e-05 ; 0.445098 8.564108e-02 7.542455e-03 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 382 N_GB_1_Protein_3 CD_GB_1_Protein_50 1 2.605226e-03 1.709392e-05 ; 0.432679 9.926343e-02 1.177864e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 16 383 - N_GB_1_Protein_3 NZ_GB_1_Protein_50 1 0.000000e+00 1.731568e-06 ; 0.331032 -1.731568e-06 1.458800e-04 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 16 385 N_GB_1_Protein_3 O_GB_1_Protein_50 1 1.341057e-03 3.915774e-06 ; 0.378061 1.148198e-01 1.959570e-02 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 16 387 CA_GB_1_Protein_3 CE1_GB_1_Protein_3 1 0.000000e+00 1.609198e-05 ; 0.398612 -1.609198e-05 1.000000e+00 9.999943e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 22 CA_GB_1_Protein_3 CE2_GB_1_Protein_3 1 0.000000e+00 1.720271e-05 ; 0.400836 -1.720271e-05 9.999952e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 23 @@ -1155,7 +1406,21 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 9.431957e-06 ; 0.381256 -9.431957e-06 9.046442e-01 7.031899e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 17 36 CA_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 9.625092e-05 ; 0.462683 -9.625092e-05 1.026128e-02 4.080160e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 17 37 CA_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 5.580859e-05 ; 0.442139 -5.580859e-05 1.520585e-03 3.835499e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 38 - CA_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 3.413833e-05 ; 0.424395 -3.413833e-05 5.912000e-05 9.581424e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 39 + CA_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 2.567156e-05 ; 0.414433 -2.567156e-05 5.912000e-05 9.581424e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 39 + CA_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 6.381717e-05 ; 0.447107 -6.381717e-05 0.000000e+00 1.658656e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 40 + CA_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 2.012446e-05 ; 0.406110 -2.012446e-05 0.000000e+00 2.991042e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 41 + CA_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 1.910149e-05 ; 0.404348 -1.910149e-05 0.000000e+00 5.588218e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 42 + CA_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 7.742445e-06 ; 0.375036 -7.742445e-06 0.000000e+00 2.071942e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 43 + CA_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 2.884969e-06 ; 0.345418 -2.884969e-06 0.000000e+00 2.796635e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 17 44 + CA_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 8.826472e-06 ; 0.379154 -8.826472e-06 0.000000e+00 1.630130e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 17 45 + CA_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 3.467743e-05 ; 0.424949 -3.467743e-05 0.000000e+00 9.276175e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 46 + CA_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 4.235926e-05 ; 0.432095 -4.235926e-05 0.000000e+00 9.603940e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 47 + CA_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 2.778903e-05 ; 0.417179 -2.778903e-05 0.000000e+00 1.130893e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 48 + CA_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 1.385787e-05 ; 0.393678 -1.385787e-05 0.000000e+00 6.492905e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 49 + CA_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 2.349273e-05 ; 0.411381 -2.349273e-05 0.000000e+00 7.028662e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 50 + CA_GB_1_Protein_3 O_GB_1_Protein_6 1 0.000000e+00 4.504156e-06 ; 0.358482 -4.504156e-06 0.000000e+00 8.758650e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 17 52 + CA_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 7.523689e-05 ; 0.453283 -7.523689e-05 0.000000e+00 1.424522e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 56 + CA_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 2.539938e-05 ; 0.414065 -2.539938e-05 0.000000e+00 7.838575e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 57 CA_GB_1_Protein_3 CA_GB_1_Protein_17 1 1.579268e-02 2.653301e-04 ; 0.506083 2.349986e-01 9.999534e-01 1.998475e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 127 CA_GB_1_Protein_3 CB_GB_1_Protein_17 1 1.741448e-02 3.236407e-04 ; 0.514666 2.342598e-01 9.760714e-01 1.293825e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 128 CA_GB_1_Protein_3 OG1_GB_1_Protein_17 1 2.679198e-03 1.396820e-05 ; 0.416411 1.284722e-01 3.063166e-02 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 17 129 @@ -1168,54 +1433,59 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_3 C_GB_1_Protein_18 1 6.029911e-03 3.868237e-05 ; 0.431056 2.349897e-01 9.996616e-01 3.145000e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 138 CA_GB_1_Protein_3 O_GB_1_Protein_18 1 1.158862e-03 1.428683e-06 ; 0.327454 2.350000e-01 1.000000e+00 2.000975e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 17 139 CA_GB_1_Protein_3 CA_GB_1_Protein_19 1 2.445127e-02 6.466566e-04 ; 0.545836 2.311369e-01 8.812568e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 141 - CA_GB_1_Protein_3 CB_GB_1_Protein_19 1 0.000000e+00 3.432658e-05 ; 0.424589 -3.432658e-05 2.492950e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 142 - CA_GB_1_Protein_3 C_GB_1_Protein_19 1 0.000000e+00 2.007059e-05 ; 0.406019 -2.007059e-05 7.322500e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 147 CA_GB_1_Protein_3 CA_GB_1_Protein_20 1 1.943451e-02 6.313232e-04 ; 0.564867 1.495669e-01 6.108572e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 150 CA_GB_1_Protein_3 CB_GB_1_Protein_20 1 1.010231e-02 1.840016e-04 ; 0.512940 1.386628e-01 4.275484e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 151 - CA_GB_1_Protein_3 CA_GB_1_Protein_23 1 0.000000e+00 6.741195e-05 ; 0.449153 -6.741195e-05 3.680775e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 170 CA_GB_1_Protein_3 CA_GB_1_Protein_26 1 2.319078e-02 7.830055e-04 ; 0.568515 1.717141e-01 1.260857e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 187 CA_GB_1_Protein_3 CB_GB_1_Protein_26 1 1.095897e-02 1.285499e-04 ; 0.476669 2.335649e-01 9.541280e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 188 CA_GB_1_Protein_3 CD2_GB_1_Protein_30 1 7.421900e-03 1.126549e-04 ; 0.497591 1.222419e-01 2.498240e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 221 CA_GB_1_Protein_3 CE1_GB_1_Protein_30 1 8.376773e-03 1.248846e-04 ; 0.496103 1.404703e-01 4.535992e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 222 CA_GB_1_Protein_3 CE2_GB_1_Protein_30 1 5.372736e-03 3.071352e-05 ; 0.422853 2.349641e-01 9.988245e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 223 CA_GB_1_Protein_3 CZ_GB_1_Protein_30 1 5.290611e-03 2.980250e-05 ; 0.421817 2.348005e-01 9.934941e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 224 - CA_GB_1_Protein_3 CE1_GB_1_Protein_45 1 0.000000e+00 1.540941e-05 ; 0.397175 -1.540941e-05 1.141000e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 345 - CA_GB_1_Protein_3 C_GB_1_Protein_49 1 0.000000e+00 2.233391e-05 ; 0.409651 -2.233391e-05 1.930000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 377 CA_GB_1_Protein_3 CA_GB_1_Protein_50 1 8.944197e-03 8.512026e-05 ; 0.460343 2.349578e-01 9.986195e-01 1.997800e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 380 CA_GB_1_Protein_3 CB_GB_1_Protein_50 1 3.029288e-03 9.763048e-06 ; 0.384333 2.349826e-01 9.994324e-01 1.998150e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 381 CA_GB_1_Protein_3 CG_GB_1_Protein_50 1 1.195689e-02 1.543850e-04 ; 0.484356 2.315107e-01 8.921034e-01 1.859950e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 382 CA_GB_1_Protein_3 CD_GB_1_Protein_50 1 1.169254e-02 1.787456e-04 ; 0.498182 1.912153e-01 2.386659e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 383 CA_GB_1_Protein_3 CE_GB_1_Protein_50 1 6.504185e-03 1.005236e-04 ; 0.499090 1.052102e-01 1.430877e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 17 384 - CA_GB_1_Protein_3 NZ_GB_1_Protein_50 1 0.000000e+00 1.336662e-05 ; 0.392496 -1.336662e-05 3.787675e-04 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 17 385 CA_GB_1_Protein_3 C_GB_1_Protein_50 1 4.455339e-03 2.112185e-05 ; 0.409866 2.349468e-01 9.982610e-01 1.996200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 386 CA_GB_1_Protein_3 O_GB_1_Protein_50 1 7.553090e-04 6.069215e-07 ; 0.304907 2.349940e-01 9.998034e-01 2.000900e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 17 387 CA_GB_1_Protein_3 N_GB_1_Protein_51 1 6.532887e-03 7.545151e-05 ; 0.475438 1.414107e-01 4.677734e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 17 388 CA_GB_1_Protein_3 CA_GB_1_Protein_51 1 2.101141e-02 4.716640e-04 ; 0.531124 2.340009e-01 9.678371e-01 9.143000e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 389 CA_GB_1_Protein_3 CB_GB_1_Protein_51 1 1.477826e-02 4.967764e-04 ; 0.568098 1.099070e-01 1.668583e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 17 390 - CA_GB_1_Protein_3 OG1_GB_1_Protein_51 1 0.000000e+00 6.681313e-06 ; 0.370458 -6.681313e-06 1.288125e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 17 391 - CA_GB_1_Protein_3 CG2_GB_1_Protein_51 1 0.000000e+00 2.645806e-05 ; 0.415477 -2.645806e-05 1.895925e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 17 392 CA_GB_1_Protein_3 CD1_GB_1_Protein_52 1 1.051333e-02 1.372058e-04 ; 0.485220 2.013949e-01 3.330042e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 399 CA_GB_1_Protein_3 CE1_GB_1_Protein_52 1 9.738720e-03 1.140238e-04 ; 0.476521 2.079449e-01 4.126006e-01 1.050000e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 401 - CA_GB_1_Protein_3 CZ_GB_1_Protein_52 1 0.000000e+00 1.453185e-05 ; 0.395239 -1.453185e-05 1.913475e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 17 403 CB_GB_1_Protein_3 CZ_GB_1_Protein_3 1 0.000000e+00 6.509558e-06 ; 0.369654 -6.509558e-06 9.999890e-01 1.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 24 CB_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 2.389171e-05 ; 0.411959 -2.389171e-05 1.000000e+00 9.999930e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 29 CB_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 3.115745e-05 ; 0.421176 -3.115745e-05 6.049529e-01 5.323440e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 30 CB_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 1.789589e-04 ; 0.487225 -1.789589e-04 6.283642e-03 1.581157e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 31 CB_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 1.032934e-05 ; 0.384155 -1.032934e-05 1.249725e-03 3.080969e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 32 - CB_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 2.419602e-05 ; 0.412394 -2.419602e-05 2.175750e-05 1.655501e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 33 + CB_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 1.808016e-05 ; 0.402501 -1.808016e-05 2.175750e-05 1.655501e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 33 + CB_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 5.585841e-06 ; 0.364970 -5.585841e-06 0.000000e+00 1.041310e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 18 34 CB_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 8.602689e-06 ; 0.378343 -8.602689e-06 9.231219e-01 5.380032e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 35 CB_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 6.385817e-06 ; 0.369064 -6.385817e-06 1.793462e-01 2.130855e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 36 CB_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 3.614300e-06 ; 0.351967 -3.614300e-06 6.022425e-04 9.175173e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 18 37 CB_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 2.633742e-05 ; 0.415318 -2.633742e-05 9.351950e-04 1.161000e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 38 - CB_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 1.316396e-05 ; 0.391997 -1.316396e-05 4.365125e-04 5.913817e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 39 + CB_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 1.306918e-05 ; 0.391761 -1.306918e-05 4.365125e-04 5.913817e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 39 + CB_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 3.755240e-05 ; 0.427779 -3.755240e-05 0.000000e+00 1.025857e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 40 + CB_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 1.883237e-05 ; 0.403870 -1.883237e-05 0.000000e+00 3.229464e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 41 + CB_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 1.408920e-05 ; 0.394222 -1.408920e-05 0.000000e+00 5.112438e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 42 + CB_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 4.762348e-06 ; 0.360151 -4.762348e-06 0.000000e+00 2.403597e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 43 + CB_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 3.440477e-06 ; 0.350524 -3.440477e-06 0.000000e+00 3.338004e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 44 + CB_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 4.465277e-06 ; 0.358223 -4.465277e-06 0.000000e+00 2.384707e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 18 45 + CB_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 2.239330e-05 ; 0.409741 -2.239330e-05 0.000000e+00 1.353178e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 46 + CB_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 3.748874e-05 ; 0.427719 -3.748874e-05 0.000000e+00 1.317198e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 47 + CB_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 1.371305e-05 ; 0.393334 -1.371305e-05 0.000000e+00 1.184504e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 48 + CB_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 1.327750e-05 ; 0.392277 -1.327750e-05 0.000000e+00 8.378722e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 49 + CB_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 2.903611e-05 ; 0.418708 -2.903611e-05 0.000000e+00 9.944108e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 50 + CB_GB_1_Protein_3 O_GB_1_Protein_6 1 0.000000e+00 2.164166e-06 ; 0.337241 -2.164166e-06 0.000000e+00 8.063925e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 52 + CB_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 4.056404e-05 ; 0.430538 -4.056404e-05 0.000000e+00 3.793427e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 56 + CB_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 1.346299e-05 ; 0.392731 -1.346299e-05 0.000000e+00 1.674210e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 57 + CB_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 1.372072e-05 ; 0.393352 -1.372072e-05 0.000000e+00 1.988487e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 58 + CB_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 6.851291e-06 ; 0.371234 -6.851291e-06 0.000000e+00 8.608625e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 18 66 CB_GB_1_Protein_3 CA_GB_1_Protein_17 1 1.702502e-02 3.956173e-04 ; 0.534193 1.831640e-01 1.833907e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 127 CB_GB_1_Protein_3 CB_GB_1_Protein_17 1 8.598477e-03 2.101451e-04 ; 0.538703 8.795565e-02 8.135877e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 128 - CB_GB_1_Protein_3 CG2_GB_1_Protein_17 1 0.000000e+00 1.225288e-05 ; 0.389661 -1.225288e-05 2.805350e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 130 - CB_GB_1_Protein_3 C_GB_1_Protein_17 1 0.000000e+00 6.533125e-06 ; 0.369766 -6.533125e-06 3.593275e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 131 CB_GB_1_Protein_3 N_GB_1_Protein_18 1 5.619939e-03 3.637726e-05 ; 0.431701 2.170567e-01 5.559224e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 18 133 CB_GB_1_Protein_3 CA_GB_1_Protein_18 1 1.033501e-02 1.137432e-04 ; 0.471631 2.347666e-01 9.923922e-01 1.502875e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 134 CB_GB_1_Protein_3 CB_GB_1_Protein_18 1 1.062465e-02 1.209471e-04 ; 0.474293 2.333318e-01 9.468784e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 135 - CB_GB_1_Protein_3 OG1_GB_1_Protein_18 1 0.000000e+00 2.847762e-06 ; 0.345045 -2.847762e-06 3.831825e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 18 136 CB_GB_1_Protein_3 CG2_GB_1_Protein_18 1 2.330179e-03 5.801690e-06 ; 0.368152 2.339721e-01 9.669259e-01 3.994125e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 137 CB_GB_1_Protein_3 C_GB_1_Protein_18 1 5.503180e-03 3.242090e-05 ; 0.424980 2.335298e-01 9.530323e-01 3.465000e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 138 CB_GB_1_Protein_3 O_GB_1_Protein_18 1 1.120503e-03 1.335893e-06 ; 0.325631 2.349604e-01 9.987042e-01 1.999850e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 139 @@ -1223,30 +1493,21 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_3 N_GB_1_Protein_20 1 3.396895e-03 2.533248e-05 ; 0.442010 1.138746e-01 1.899892e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 18 149 CB_GB_1_Protein_3 CA_GB_1_Protein_20 1 1.575807e-02 3.051040e-04 ; 0.518192 2.034690e-01 3.563882e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 150 CB_GB_1_Protein_3 CB_GB_1_Protein_20 1 7.603897e-03 6.744430e-05 ; 0.454972 2.143222e-01 5.083414e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 151 - CB_GB_1_Protein_3 O_GB_1_Protein_20 1 0.000000e+00 2.692013e-06 ; 0.343431 -2.692013e-06 3.466750e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 153 CB_GB_1_Protein_3 CA_GB_1_Protein_23 1 1.525151e-02 3.054887e-04 ; 0.521131 1.903576e-01 2.320613e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 170 - CB_GB_1_Protein_3 C_GB_1_Protein_23 1 0.000000e+00 9.670809e-06 ; 0.382051 -9.670809e-06 7.965000e-06 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 172 - CB_GB_1_Protein_3 O_GB_1_Protein_23 1 0.000000e+00 2.426155e-06 ; 0.340468 -2.426155e-06 9.558500e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 173 CB_GB_1_Protein_3 CA_GB_1_Protein_26 1 9.329934e-03 9.269527e-05 ; 0.463657 2.347684e-01 9.924498e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 187 CB_GB_1_Protein_3 CB_GB_1_Protein_26 1 1.323697e-03 1.864229e-06 ; 0.334800 2.349730e-01 9.991168e-01 1.041250e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 18 188 CB_GB_1_Protein_3 C_GB_1_Protein_26 1 3.639702e-03 3.927235e-05 ; 0.470078 8.433055e-02 7.225855e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 189 - CB_GB_1_Protein_3 O_GB_1_Protein_26 1 0.000000e+00 2.371405e-06 ; 0.339821 -2.371405e-06 1.177875e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 190 - CB_GB_1_Protein_3 CG_GB_1_Protein_30 1 0.000000e+00 1.019259e-05 ; 0.383728 -1.019259e-05 4.227500e-06 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 219 CB_GB_1_Protein_3 CD2_GB_1_Protein_30 1 7.244386e-03 5.760181e-05 ; 0.446758 2.277755e-01 7.894693e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 221 CB_GB_1_Protein_3 CE1_GB_1_Protein_30 1 6.776371e-03 6.162860e-05 ; 0.456875 1.862739e-01 2.030349e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 222 CB_GB_1_Protein_3 CE2_GB_1_Protein_30 1 1.665152e-03 2.949780e-06 ; 0.347848 2.349946e-01 9.998245e-01 3.997675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 223 CB_GB_1_Protein_3 CZ_GB_1_Protein_30 1 2.202605e-03 5.164293e-06 ; 0.364484 2.348563e-01 9.953106e-01 2.000875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 224 - CB_GB_1_Protein_3 OH_GB_1_Protein_45 1 0.000000e+00 3.751138e-06 ; 0.353059 -3.751138e-06 3.159250e-05 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 18 348 CB_GB_1_Protein_3 CA_GB_1_Protein_50 1 1.414844e-02 2.148659e-04 ; 0.497634 2.329108e-01 9.339230e-01 7.580000e-06 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 380 CB_GB_1_Protein_3 CB_GB_1_Protein_50 1 6.330359e-03 4.278127e-05 ; 0.434815 2.341764e-01 9.734091e-01 1.997475e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 381 CB_GB_1_Protein_3 CG_GB_1_Protein_50 1 1.024122e-02 1.493633e-04 ; 0.494290 1.755495e-01 1.429455e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 382 CB_GB_1_Protein_3 CD_GB_1_Protein_50 1 7.169533e-03 9.945510e-05 ; 0.490180 1.292096e-01 3.137976e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 383 - CB_GB_1_Protein_3 CE_GB_1_Protein_50 1 0.000000e+00 1.737251e-05 ; 0.401164 -1.737251e-05 1.746825e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 384 CB_GB_1_Protein_3 C_GB_1_Protein_50 1 6.831111e-03 5.108698e-05 ; 0.442218 2.283560e-01 8.046080e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 386 CB_GB_1_Protein_3 O_GB_1_Protein_50 1 1.472997e-03 2.310447e-06 ; 0.340865 2.347726e-01 9.925883e-01 2.001100e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 18 387 - CB_GB_1_Protein_3 N_GB_1_Protein_51 1 0.000000e+00 4.515356e-06 ; 0.358557 -4.515356e-06 7.908000e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 18 388 CB_GB_1_Protein_3 CA_GB_1_Protein_51 1 1.595853e-02 3.571208e-04 ; 0.530848 1.782833e-01 1.563215e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 18 389 - CB_GB_1_Protein_3 CB_GB_1_Protein_52 1 0.000000e+00 1.593143e-05 ; 0.398279 -1.593143e-05 3.580650e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 18 397 CB_GB_1_Protein_3 CD1_GB_1_Protein_52 1 5.080435e-03 2.803426e-05 ; 0.420370 2.301721e-01 8.538714e-01 2.000750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 399 CB_GB_1_Protein_3 CE1_GB_1_Protein_52 1 3.102386e-03 1.035022e-05 ; 0.386553 2.324781e-01 9.207925e-01 2.000850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 401 CB_GB_1_Protein_3 CZ_GB_1_Protein_52 1 6.252251e-03 5.667324e-05 ; 0.456622 1.724387e-01 1.291110e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 18 403 @@ -1254,25 +1515,43 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.260580e-01 6.925574e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 27 CG_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 2.678880e-05 ; 0.415907 -2.678880e-05 9.664802e-01 8.192346e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 19 28 CG_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 1.346043e-04 ; 0.475797 -1.346043e-04 6.619116e-02 4.417517e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 29 + CG_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 4.868318e-06 ; 0.360813 -4.868318e-06 0.000000e+00 4.552776e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 30 + CG_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 5.443940e-06 ; 0.364188 -5.443940e-06 0.000000e+00 3.041151e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 31 + CG_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 3.463395e-06 ; 0.350718 -3.463395e-06 0.000000e+00 4.738597e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 32 + CG_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 8.066287e-06 ; 0.376319 -8.066287e-06 0.000000e+00 3.748390e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 33 + CG_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 3.046863e-06 ; 0.346993 -3.046863e-06 0.000000e+00 1.731545e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 19 34 + CG_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 2.193170e-06 ; 0.337616 -2.193170e-06 0.000000e+00 1.003775e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 35 + CG_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 9.578980e-07 ; 0.315096 -9.578980e-07 0.000000e+00 8.835144e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 36 + CG_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 6.728192e-07 ; 0.305955 -6.728192e-07 0.000000e+00 5.287235e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 19 37 + CG_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 7.210899e-06 ; 0.372820 -7.210899e-06 0.000000e+00 1.413089e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 38 + CG_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 3.277398e-06 ; 0.349109 -3.277398e-06 0.000000e+00 9.658700e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 39 + CG_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 8.601060e-06 ; 0.378337 -8.601060e-06 0.000000e+00 2.557842e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 40 + CG_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 2.728218e-06 ; 0.343814 -2.728218e-06 0.000000e+00 8.023962e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 41 + CG_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 2.758457e-06 ; 0.344130 -2.758457e-06 0.000000e+00 1.624439e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 42 + CG_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 2.746256e-06 ; 0.344003 -2.746256e-06 0.000000e+00 7.084250e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 43 + CG_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 4.425609e-07 ; 0.295459 -4.425609e-07 0.000000e+00 6.160127e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 44 + CG_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.509361e-05 ; 0.396490 -1.509361e-05 0.000000e+00 1.523725e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 46 + CG_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 1.608864e-05 ; 0.398605 -1.608864e-05 0.000000e+00 2.738405e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 47 + CG_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 8.127163e-06 ; 0.376555 -8.127163e-06 0.000000e+00 4.035907e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 48 + CG_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 5.810921e-06 ; 0.366174 -5.810921e-06 0.000000e+00 2.673175e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 49 + CG_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 2.615625e-06 ; 0.342608 -2.615625e-06 0.000000e+00 4.581750e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 50 + CG_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.508529e-05 ; 0.396472 -1.508529e-05 0.000000e+00 1.516275e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 56 + CG_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 5.351507e-06 ; 0.363669 -5.351507e-06 0.000000e+00 1.265910e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 58 + CG_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 2.609546e-06 ; 0.342542 -2.609546e-06 0.000000e+00 4.744200e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 19 66 CG_GB_1_Protein_3 CB_GB_1_Protein_18 1 3.970792e-03 4.766530e-05 ; 0.478506 8.269742e-02 6.849857e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 135 CG_GB_1_Protein_3 CG2_GB_1_Protein_18 1 5.758314e-03 3.930734e-05 ; 0.435542 2.108905e-01 4.543478e-01 1.772525e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 137 CG_GB_1_Protein_3 O_GB_1_Protein_18 1 2.445417e-03 7.490622e-06 ; 0.381090 1.995851e-01 3.138561e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 139 CG_GB_1_Protein_3 CA_GB_1_Protein_20 1 1.061132e-02 1.344936e-04 ; 0.482861 2.093040e-01 4.313630e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 150 CG_GB_1_Protein_3 CB_GB_1_Protein_20 1 5.004365e-03 2.838710e-05 ; 0.422307 2.205550e-01 6.233439e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 151 CG_GB_1_Protein_3 C_GB_1_Protein_20 1 2.067238e-03 1.310848e-05 ; 0.430223 8.150209e-02 6.587112e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 152 - CG_GB_1_Protein_3 CA_GB_1_Protein_21 1 0.000000e+00 1.624716e-05 ; 0.398931 -1.624716e-05 6.965250e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 155 CG_GB_1_Protein_3 C_GB_1_Protein_22 1 2.074615e-03 1.351880e-05 ; 0.432182 7.959335e-02 6.188290e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 167 CG_GB_1_Protein_3 O_GB_1_Protein_22 1 1.223395e-03 4.275794e-06 ; 0.389561 8.750973e-02 8.018027e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 168 CG_GB_1_Protein_3 CA_GB_1_Protein_23 1 7.490344e-03 6.098606e-05 ; 0.448527 2.299921e-01 8.488582e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 170 CG_GB_1_Protein_3 CB_GB_1_Protein_23 1 4.931282e-03 3.696821e-05 ; 0.442396 1.644490e-01 9.940873e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 171 - CG_GB_1_Protein_3 C_GB_1_Protein_23 1 0.000000e+00 2.919644e-06 ; 0.345762 -2.919644e-06 1.769600e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 172 - CG_GB_1_Protein_3 O_GB_1_Protein_23 1 0.000000e+00 1.109295e-06 ; 0.318973 -1.109295e-06 3.313250e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 19 173 CG_GB_1_Protein_3 CA_GB_1_Protein_26 1 8.306916e-03 7.398076e-05 ; 0.455281 2.331851e-01 9.423437e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 187 CG_GB_1_Protein_3 CB_GB_1_Protein_26 1 9.772376e-04 1.015977e-06 ; 0.318283 2.349939e-01 9.997995e-01 1.917125e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 19 188 - CG_GB_1_Protein_3 CD2_GB_1_Protein_30 1 0.000000e+00 2.944925e-06 ; 0.346011 -2.944925e-06 1.642050e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 221 CG_GB_1_Protein_3 CE2_GB_1_Protein_30 1 4.265507e-03 2.404536e-05 ; 0.421868 1.891691e-01 2.232098e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 223 CG_GB_1_Protein_3 CZ_GB_1_Protein_30 1 2.265778e-03 1.074832e-05 ; 0.409909 1.194083e-01 2.277017e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 224 - CG_GB_1_Protein_3 CZ_GB_1_Protein_45 1 0.000000e+00 3.491485e-06 ; 0.350955 -3.491485e-06 3.258250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 347 CG_GB_1_Protein_3 CA_GB_1_Protein_50 1 9.627285e-03 1.008919e-04 ; 0.467798 2.296631e-01 8.397675e-01 1.242000e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 19 380 CG_GB_1_Protein_3 CB_GB_1_Protein_50 1 3.277338e-03 1.145438e-05 ; 0.389561 2.344288e-01 9.814844e-01 1.998100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 381 CG_GB_1_Protein_3 CG_GB_1_Protein_50 1 6.489937e-03 4.953307e-05 ; 0.443720 2.125816e-01 4.801980e-01 2.001100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 19 382 @@ -1284,10 +1563,34 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_3 CE1_GB_1_Protein_52 1 3.359045e-03 1.250208e-05 ; 0.393666 2.256260e-01 7.358510e-01 1.997250e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 401 CG_GB_1_Protein_3 CZ_GB_1_Protein_52 1 3.216493e-03 1.961896e-05 ; 0.427447 1.318345e-01 3.419414e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 19 403 CD1_GB_1_Protein_3 C_GB_1_Protein_3 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.980857e-01 8.888628e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 26 + CD1_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 5.508036e-06 ; 0.364544 -5.508036e-06 0.000000e+00 2.680804e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 27 CD1_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.078912e-01 3.537148e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 20 28 CD1_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 1.517194e-05 ; 0.396662 -1.517194e-05 2.278632e-03 2.733851e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 29 - CD1_GB_1_Protein_3 CG2_GB_1_Protein_18 1 0.000000e+00 5.215212e-06 ; 0.362888 -5.215212e-06 2.064900e-04 2.008700e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 137 - CD1_GB_1_Protein_3 CA_GB_1_Protein_20 1 0.000000e+00 1.462450e-05 ; 0.395449 -1.462450e-05 1.811825e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 150 + CD1_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 7.411594e-06 ; 0.373674 -7.411594e-06 0.000000e+00 4.832734e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 30 + CD1_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 1.398104e-05 ; 0.393969 -1.398104e-05 0.000000e+00 3.281138e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 31 + CD1_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 1.548048e-05 ; 0.397328 -1.548048e-05 0.000000e+00 1.102060e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 32 + CD1_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 6.037382e-06 ; 0.367342 -6.037382e-06 0.000000e+00 9.662930e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 33 + CD1_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 3.359552e-06 ; 0.349830 -3.359552e-06 0.000000e+00 4.369855e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 20 34 + CD1_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 3.267106e-06 ; 0.349017 -3.267106e-06 0.000000e+00 9.488719e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 35 + CD1_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 5.058233e-06 ; 0.361965 -5.058233e-06 0.000000e+00 9.363598e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 36 + CD1_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 9.238513e-07 ; 0.314147 -9.238513e-07 0.000000e+00 1.515753e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 20 37 + CD1_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 1.042534e-05 ; 0.384451 -1.042534e-05 0.000000e+00 3.883303e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 38 + CD1_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 6.910084e-06 ; 0.371498 -6.910084e-06 0.000000e+00 1.931704e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 39 + CD1_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 1.393911e-05 ; 0.393870 -1.393911e-05 0.000000e+00 4.190471e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 40 + CD1_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 5.758782e-06 ; 0.365899 -5.758782e-06 0.000000e+00 1.716373e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 41 + CD1_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 5.615291e-06 ; 0.365130 -5.615291e-06 0.000000e+00 3.282872e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 42 + CD1_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 3.201409e-06 ; 0.348427 -3.201409e-06 0.000000e+00 2.724107e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 43 + CD1_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 1.147102e-06 ; 0.319865 -1.147102e-06 0.000000e+00 6.961140e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 44 + CD1_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.659320e-05 ; 0.399633 -1.659320e-05 0.000000e+00 3.686350e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 46 + CD1_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 1.657858e-05 ; 0.399603 -1.657858e-05 0.000000e+00 3.654737e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 47 + CD1_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 4.159337e-06 ; 0.356111 -4.159337e-06 0.000000e+00 6.321562e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 20 48 + CD1_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 6.112252e-06 ; 0.367720 -6.112252e-06 0.000000e+00 4.364652e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 49 + CD1_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 3.309143e-06 ; 0.349389 -3.309143e-06 0.000000e+00 5.495757e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 50 + CD1_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.639232e-05 ; 0.399227 -1.639232e-05 0.000000e+00 3.274917e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 56 + CD1_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 5.522749e-06 ; 0.364625 -5.522749e-06 0.000000e+00 1.672645e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 57 + CD1_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 5.759675e-06 ; 0.365903 -5.759675e-06 0.000000e+00 2.459332e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 58 + CD1_GB_1_Protein_3 OD1_GB_1_Protein_8 1 0.000000e+00 8.560437e-07 ; 0.312158 -8.560437e-07 0.000000e+00 5.998150e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 65 + CD1_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 2.771351e-06 ; 0.344263 -2.771351e-06 0.000000e+00 7.659500e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 20 66 CD1_GB_1_Protein_3 CB_GB_1_Protein_20 1 3.324644e-03 2.645875e-05 ; 0.446825 1.044386e-01 1.395202e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 151 CD1_GB_1_Protein_3 C_GB_1_Protein_22 1 3.027891e-03 1.819750e-05 ; 0.426395 1.259531e-01 2.820801e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 167 CD1_GB_1_Protein_3 O_GB_1_Protein_22 1 1.125431e-03 3.634457e-06 ; 0.384462 8.712415e-02 7.917502e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 168 @@ -1295,14 +1598,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_3 CA_GB_1_Protein_23 1 3.727623e-03 1.480069e-05 ; 0.397931 2.347049e-01 9.903905e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 170 CD1_GB_1_Protein_3 CB_GB_1_Protein_23 1 3.572966e-03 1.392678e-05 ; 0.396707 2.291644e-01 8.261748e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 171 CD1_GB_1_Protein_3 C_GB_1_Protein_23 1 1.923834e-03 1.297385e-05 ; 0.434661 7.131912e-02 4.720505e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 172 - CD1_GB_1_Protein_3 O_GB_1_Protein_23 1 0.000000e+00 8.642791e-07 ; 0.312407 -8.642791e-07 3.233850e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 173 CD1_GB_1_Protein_3 CA_GB_1_Protein_26 1 9.500838e-03 1.060168e-04 ; 0.472718 2.128576e-01 4.845539e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 187 CD1_GB_1_Protein_3 CB_GB_1_Protein_26 1 1.396649e-03 2.077407e-06 ; 0.337862 2.347433e-01 9.916343e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 20 188 - CD1_GB_1_Protein_3 C_GB_1_Protein_26 1 0.000000e+00 3.170751e-06 ; 0.348148 -3.170751e-06 8.417250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 189 CD1_GB_1_Protein_3 CE2_GB_1_Protein_30 1 2.779384e-03 1.564106e-05 ; 0.421748 1.234727e-01 2.600910e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 223 CD1_GB_1_Protein_3 CD1_GB_1_Protein_45 1 2.440788e-03 1.577609e-05 ; 0.431597 9.440630e-02 1.004783e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 343 CD1_GB_1_Protein_3 CE1_GB_1_Protein_45 1 3.240656e-03 1.132229e-05 ; 0.389538 2.318845e-01 9.030813e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 345 - CD1_GB_1_Protein_3 CE2_GB_1_Protein_45 1 0.000000e+00 4.060058e-06 ; 0.355395 -4.060058e-06 6.057500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 346 CD1_GB_1_Protein_3 CZ_GB_1_Protein_45 1 4.352358e-03 2.165150e-05 ; 0.413169 2.187264e-01 5.871394e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 347 CD1_GB_1_Protein_3 OH_GB_1_Protein_45 1 1.469716e-03 2.370071e-06 ; 0.342443 2.278482e-01 7.913496e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 20 348 CD1_GB_1_Protein_3 CA_GB_1_Protein_50 1 3.505809e-03 1.307599e-05 ; 0.393805 2.349860e-01 9.995405e-01 2.001075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 380 @@ -1313,19 +1613,43 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_3 C_GB_1_Protein_50 1 2.913059e-03 9.069116e-06 ; 0.382122 2.339234e-01 9.653863e-01 2.000600e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 386 CD1_GB_1_Protein_3 O_GB_1_Protein_50 1 9.357020e-04 9.356282e-07 ; 0.316224 2.339440e-01 9.660351e-01 2.000775e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 20 387 CD1_GB_1_Protein_3 CA_GB_1_Protein_51 1 7.151337e-03 1.001497e-04 ; 0.490957 1.276629e-01 2.983113e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 20 389 - CD1_GB_1_Protein_3 CG_GB_1_Protein_52 1 0.000000e+00 2.914880e-06 ; 0.345715 -2.914880e-06 1.794725e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 398 CD1_GB_1_Protein_3 CD1_GB_1_Protein_52 1 3.768267e-03 1.604937e-05 ; 0.402611 2.211899e-01 6.364293e-01 1.400275e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 399 CD1_GB_1_Protein_3 CE1_GB_1_Protein_52 1 1.521704e-03 2.473701e-06 ; 0.342902 2.340202e-01 9.684496e-01 1.996900e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 401 CD1_GB_1_Protein_3 CZ_GB_1_Protein_52 1 3.259145e-03 1.231541e-05 ; 0.394661 2.156247e-01 5.304738e-01 8.837500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 20 403 CD2_GB_1_Protein_3 C_GB_1_Protein_3 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.714949e-01 8.871699e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 26 + CD2_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 4.625408e-06 ; 0.359277 -4.625408e-06 0.000000e+00 2.577968e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 21 27 + CD2_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 6.483911e-06 ; 0.369533 -6.483911e-06 0.000000e+00 3.417279e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 28 + CD2_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 1.827834e-05 ; 0.402867 -1.827834e-05 0.000000e+00 2.621105e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 29 + CD2_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 7.424064e-06 ; 0.373726 -7.424064e-06 0.000000e+00 4.513336e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 30 + CD2_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 8.855521e-06 ; 0.379258 -8.855521e-06 0.000000e+00 3.150127e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 31 + CD2_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 5.882179e-06 ; 0.366546 -5.882179e-06 0.000000e+00 1.135512e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 32 + CD2_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 4.807452e-06 ; 0.360434 -4.807452e-06 0.000000e+00 8.173365e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 33 + CD2_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 4.144120e-06 ; 0.356002 -4.144120e-06 0.000000e+00 4.544520e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 21 34 + CD2_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 2.713649e-06 ; 0.343660 -2.713649e-06 0.000000e+00 9.478390e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 35 + CD2_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 2.210745e-06 ; 0.337840 -2.210745e-06 0.000000e+00 9.142698e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 21 36 + CD2_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 9.873314e-07 ; 0.315892 -9.873314e-07 0.000000e+00 1.304980e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 37 + CD2_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 9.939017e-06 ; 0.382923 -9.939017e-06 0.000000e+00 3.652579e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 38 + CD2_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 5.320883e-06 ; 0.363495 -5.320883e-06 0.000000e+00 2.017008e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 39 + CD2_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 1.311814e-05 ; 0.391883 -1.311814e-05 0.000000e+00 3.969012e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 40 + CD2_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 3.604186e-06 ; 0.351885 -3.604186e-06 0.000000e+00 1.843450e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 41 + CD2_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 5.074747e-06 ; 0.362063 -5.074747e-06 0.000000e+00 2.891478e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 42 + CD2_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 3.331812e-06 ; 0.349588 -3.331812e-06 0.000000e+00 4.006905e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 43 + CD2_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 2.596825e-06 ; 0.342402 -2.596825e-06 0.000000e+00 7.616927e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 21 44 + CD2_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.640264e-05 ; 0.399248 -1.640264e-05 0.000000e+00 3.294880e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 46 + CD2_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 1.673339e-05 ; 0.399913 -1.673339e-05 0.000000e+00 4.003755e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 47 + CD2_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 5.563303e-06 ; 0.364847 -5.563303e-06 0.000000e+00 4.716782e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 48 + CD2_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 6.071907e-06 ; 0.367517 -6.071907e-06 0.000000e+00 4.087350e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 49 + CD2_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 3.790595e-06 ; 0.353367 -3.790595e-06 0.000000e+00 5.808557e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 50 + CD2_GB_1_Protein_3 CB_GB_1_Protein_7 1 0.000000e+00 6.588187e-06 ; 0.370025 -6.588187e-06 0.000000e+00 6.230675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 55 + CD2_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.613787e-05 ; 0.398707 -1.613787e-05 0.000000e+00 2.818992e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 56 + CD2_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 5.774887e-06 ; 0.365984 -5.774887e-06 0.000000e+00 2.520957e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 57 + CD2_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 5.708196e-06 ; 0.365630 -5.708196e-06 0.000000e+00 2.261732e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 58 CD2_GB_1_Protein_3 CA_GB_1_Protein_18 1 4.615241e-03 6.888094e-05 ; 0.496193 7.730894e-02 5.742588e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 134 CD2_GB_1_Protein_3 CB_GB_1_Protein_18 1 5.260854e-03 6.436572e-05 ; 0.480028 1.074974e-01 1.542073e-02 2.000900e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 135 CD2_GB_1_Protein_3 CG2_GB_1_Protein_18 1 5.290152e-03 3.323006e-05 ; 0.429547 2.105451e-01 4.492414e-01 1.944775e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 137 CD2_GB_1_Protein_3 C_GB_1_Protein_18 1 3.743976e-03 2.369273e-05 ; 0.430078 1.479078e-01 5.785791e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 138 CD2_GB_1_Protein_3 O_GB_1_Protein_18 1 1.870074e-03 3.948848e-06 ; 0.358180 2.214050e-01 6.409231e-01 2.001100e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 21 139 - CD2_GB_1_Protein_3 N_GB_1_Protein_19 1 0.000000e+00 2.488701e-06 ; 0.341191 -2.488701e-06 3.085000e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 140 CD2_GB_1_Protein_3 CA_GB_1_Protein_19 1 9.879684e-03 1.142080e-04 ; 0.475509 2.136632e-01 4.974963e-01 3.661500e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 141 - CD2_GB_1_Protein_3 CB_GB_1_Protein_19 1 0.000000e+00 7.987382e-06 ; 0.376011 -7.987382e-06 6.148250e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 142 CD2_GB_1_Protein_3 C_GB_1_Protein_19 1 4.157621e-03 2.551261e-05 ; 0.427876 1.693850e-01 1.168339e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 147 CD2_GB_1_Protein_3 N_GB_1_Protein_20 1 2.449126e-03 6.416856e-06 ; 0.371295 2.336899e-01 9.580371e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 149 CD2_GB_1_Protein_3 CA_GB_1_Protein_20 1 3.227372e-03 1.108079e-05 ; 0.388407 2.349998e-01 9.999922e-01 9.361750e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 150 @@ -1343,24 +1667,45 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_3 N_GB_1_Protein_23 1 2.416029e-03 1.057669e-05 ; 0.404459 1.379731e-01 4.180084e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 169 CD2_GB_1_Protein_3 CA_GB_1_Protein_23 1 6.659112e-03 4.810598e-05 ; 0.439674 2.304484e-01 8.616252e-01 1.965800e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 170 CD2_GB_1_Protein_3 CB_GB_1_Protein_23 1 4.444908e-03 3.495901e-05 ; 0.445946 1.412883e-01 4.659039e-02 2.601500e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 171 - CD2_GB_1_Protein_3 C_GB_1_Protein_23 1 0.000000e+00 2.844759e-06 ; 0.345014 -2.844759e-06 2.208575e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 172 - CD2_GB_1_Protein_3 N_GB_1_Protein_26 1 0.000000e+00 1.630658e-06 ; 0.329380 -1.630658e-06 2.450325e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 21 186 CD2_GB_1_Protein_3 CA_GB_1_Protein_26 1 7.658501e-03 6.313729e-05 ; 0.449459 2.322424e-01 9.137201e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 187 CD2_GB_1_Protein_3 CB_GB_1_Protein_26 1 1.010530e-03 1.086375e-06 ; 0.320065 2.349951e-01 9.998406e-01 1.999875e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 21 188 - CD2_GB_1_Protein_3 CD2_GB_1_Protein_30 1 0.000000e+00 3.048497e-06 ; 0.347009 -3.048497e-06 1.208600e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 221 - CD2_GB_1_Protein_3 CE1_GB_1_Protein_30 1 0.000000e+00 2.901886e-06 ; 0.345586 -2.901886e-06 1.865075e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 222 CD2_GB_1_Protein_3 CA_GB_1_Protein_50 1 6.636575e-03 9.120891e-05 ; 0.489421 1.207232e-01 2.377129e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 21 380 CD2_GB_1_Protein_3 CB_GB_1_Protein_50 1 5.142814e-03 3.116003e-05 ; 0.426972 2.121992e-01 4.742264e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 381 CD2_GB_1_Protein_3 CG_GB_1_Protein_50 1 5.259551e-03 3.881666e-05 ; 0.441243 1.781637e-01 1.557110e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 382 CD2_GB_1_Protein_3 CD_GB_1_Protein_50 1 4.431803e-03 2.867416e-05 ; 0.431670 1.712420e-01 1.241531e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 383 CD2_GB_1_Protein_3 CE_GB_1_Protein_50 1 3.025033e-03 2.423028e-05 ; 0.447306 9.441518e-02 1.005075e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 21 384 - CD2_GB_1_Protein_3 C_GB_1_Protein_50 1 0.000000e+00 3.389101e-06 ; 0.350085 -3.389101e-06 4.411250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 386 - CD2_GB_1_Protein_3 CD1_GB_1_Protein_52 1 0.000000e+00 3.102854e-06 ; 0.347520 -3.102854e-06 1.029025e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 399 CD2_GB_1_Protein_3 CE1_GB_1_Protein_52 1 2.234307e-03 1.445383e-05 ; 0.431658 8.634606e-02 7.718467e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 21 401 - CE1_GB_1_Protein_3 CA_GB_1_Protein_20 1 0.000000e+00 2.378163e-05 ; 0.411800 -2.378163e-05 8.225000e-07 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 150 - CE1_GB_1_Protein_3 CA_GB_1_Protein_21 1 0.000000e+00 1.318637e-05 ; 0.392052 -1.318637e-05 4.227500e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 155 - CE1_GB_1_Protein_3 C_GB_1_Protein_21 1 0.000000e+00 2.602363e-06 ; 0.342463 -2.602363e-06 4.525050e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 159 - CE1_GB_1_Protein_3 N_GB_1_Protein_22 1 0.000000e+00 1.618709e-06 ; 0.329178 -1.618709e-06 2.604250e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 22 161 + CE1_GB_1_Protein_3 C_GB_1_Protein_3 1 0.000000e+00 2.454129e-06 ; 0.340794 -2.454129e-06 0.000000e+00 2.121441e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 26 + CE1_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 7.902456e-07 ; 0.310085 -7.902456e-07 0.000000e+00 7.590663e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 22 27 + CE1_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 1.329618e-06 ; 0.323825 -1.329618e-06 0.000000e+00 8.587359e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 22 28 + CE1_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 1.171653e-05 ; 0.388210 -1.171653e-05 0.000000e+00 1.076257e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 29 + CE1_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 5.973080e-06 ; 0.367014 -5.973080e-06 0.000000e+00 1.774348e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 30 + CE1_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 8.384187e-06 ; 0.377533 -8.384187e-06 0.000000e+00 1.827571e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 31 + CE1_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 5.973017e-06 ; 0.367014 -5.973017e-06 0.000000e+00 7.836070e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 32 + CE1_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 5.623006e-06 ; 0.365172 -5.623006e-06 0.000000e+00 8.124047e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 33 + CE1_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 3.241723e-06 ; 0.348791 -3.241723e-06 0.000000e+00 3.082987e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 22 34 + CE1_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 2.165629e-06 ; 0.337260 -2.165629e-06 0.000000e+00 4.684842e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 35 + CE1_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 2.201635e-06 ; 0.337724 -2.201635e-06 0.000000e+00 7.035913e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 22 36 + CE1_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 7.723863e-07 ; 0.309494 -7.723863e-07 0.000000e+00 5.870267e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 22 37 + CE1_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 1.053462e-05 ; 0.384785 -1.053462e-05 0.000000e+00 3.486074e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 38 + CE1_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 8.654907e-06 ; 0.378534 -8.654907e-06 0.000000e+00 2.014677e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 39 + CE1_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 1.651837e-05 ; 0.399482 -1.651837e-05 0.000000e+00 4.230860e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 40 + CE1_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 5.869667e-06 ; 0.366481 -5.869667e-06 0.000000e+00 2.268866e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 41 + CE1_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 1.134937e-05 ; 0.387181 -1.134937e-05 0.000000e+00 3.890948e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 42 + CE1_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 3.216144e-06 ; 0.348560 -3.216144e-06 0.000000e+00 2.845515e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 43 + CE1_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 3.292613e-06 ; 0.349244 -3.292613e-06 0.000000e+00 5.181632e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 22 44 + CE1_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 1.592006e-06 ; 0.328722 -1.592006e-06 0.000000e+00 7.017525e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 22 45 + CE1_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.675599e-05 ; 0.399958 -1.675599e-05 0.000000e+00 4.057417e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 46 + CE1_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 1.705402e-05 ; 0.400546 -1.705402e-05 0.000000e+00 5.913597e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 47 + CE1_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 5.965497e-06 ; 0.366976 -5.965497e-06 0.000000e+00 8.923250e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 48 + CE1_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 7.539992e-06 ; 0.374209 -7.539992e-06 0.000000e+00 5.812197e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 49 + CE1_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 3.750972e-06 ; 0.353057 -3.750972e-06 0.000000e+00 9.685352e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 50 + CE1_GB_1_Protein_3 CB_GB_1_Protein_7 1 0.000000e+00 6.691455e-06 ; 0.370504 -6.691455e-06 0.000000e+00 7.062875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 55 + CE1_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.663957e-05 ; 0.399725 -1.663957e-05 0.000000e+00 3.788460e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 56 + CE1_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 5.975242e-06 ; 0.367026 -5.975242e-06 0.000000e+00 3.492512e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 57 + CE1_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 6.072371e-06 ; 0.367519 -6.072371e-06 0.000000e+00 4.090437e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 58 + CE1_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 2.797489e-06 ; 0.344533 -2.797489e-06 0.000000e+00 8.275750e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 22 66 + CE1_GB_1_Protein_3 CD1_GB_1_Protein_12 1 0.000000e+00 4.892752e-06 ; 0.360963 -4.892752e-06 0.000000e+00 6.001275e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 93 CE1_GB_1_Protein_3 CA_GB_1_Protein_22 1 8.884674e-03 9.608703e-05 ; 0.470259 2.053800e-01 3.793857e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 162 CE1_GB_1_Protein_3 C_GB_1_Protein_22 1 3.447249e-03 1.334252e-05 ; 0.396242 2.226626e-01 6.678478e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 167 CE1_GB_1_Protein_3 O_GB_1_Protein_22 1 1.840319e-03 4.786037e-06 ; 0.370835 1.769091e-01 1.494480e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 22 168 @@ -1370,16 +1715,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE1_GB_1_Protein_3 C_GB_1_Protein_23 1 4.609506e-03 2.859079e-05 ; 0.428643 1.857902e-01 1.998463e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 172 CE1_GB_1_Protein_3 CA_GB_1_Protein_26 1 9.011415e-03 1.162445e-04 ; 0.484280 1.746439e-01 1.387716e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 187 CE1_GB_1_Protein_3 CB_GB_1_Protein_26 1 2.527133e-03 6.907073e-06 ; 0.373919 2.311545e-01 8.817638e-01 2.083500e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 22 188 - CE1_GB_1_Protein_3 CE2_GB_1_Protein_30 1 0.000000e+00 2.721009e-06 ; 0.343738 -2.721009e-06 3.185275e-04 1.342450e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 223 - CE1_GB_1_Protein_3 CZ_GB_1_Protein_30 1 0.000000e+00 4.016173e-06 ; 0.355073 -4.016173e-06 6.897500e-06 1.998950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 224 CE1_GB_1_Protein_3 CD1_GB_1_Protein_45 1 2.559693e-03 1.584799e-05 ; 0.428513 1.033574e-01 1.346708e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 343 CE1_GB_1_Protein_3 CE1_GB_1_Protein_45 1 2.566111e-03 7.176994e-06 ; 0.375357 2.293761e-01 8.319190e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 345 CE1_GB_1_Protein_3 CE2_GB_1_Protein_45 1 1.868362e-03 1.232904e-05 ; 0.433090 7.078358e-02 4.638505e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 346 CE1_GB_1_Protein_3 CZ_GB_1_Protein_45 1 3.057175e-03 1.005093e-05 ; 0.385609 2.324738e-01 9.206649e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 347 CE1_GB_1_Protein_3 OH_GB_1_Protein_45 1 8.262182e-04 7.267561e-07 ; 0.309539 2.348231e-01 9.942295e-01 1.996925e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 22 348 - CE1_GB_1_Protein_3 CA_GB_1_Protein_47 1 0.000000e+00 1.543052e-05 ; 0.397221 -1.543052e-05 1.126900e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 360 - CE1_GB_1_Protein_3 OD1_GB_1_Protein_47 1 0.000000e+00 8.521412e-07 ; 0.312039 -8.521412e-07 5.608500e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 22 363 - CE1_GB_1_Protein_3 OD2_GB_1_Protein_47 1 0.000000e+00 8.100198e-07 ; 0.310724 -8.100198e-07 9.098750e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 22 364 CE1_GB_1_Protein_3 CA_GB_1_Protein_50 1 5.044145e-03 2.708893e-05 ; 0.418473 2.348136e-01 9.939190e-01 1.997350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 380 CE1_GB_1_Protein_3 CB_GB_1_Protein_50 1 1.805637e-03 3.469112e-06 ; 0.352586 2.349540e-01 9.984955e-01 1.997250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 381 CE1_GB_1_Protein_3 CG_GB_1_Protein_50 1 2.376420e-03 6.012562e-06 ; 0.369139 2.348156e-01 9.939840e-01 2.000425e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 22 382 @@ -1388,13 +1728,42 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE1_GB_1_Protein_3 NZ_GB_1_Protein_50 1 2.040422e-03 6.532355e-06 ; 0.383906 1.593346e-01 8.409013e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 22 385 CE1_GB_1_Protein_3 C_GB_1_Protein_50 1 4.283869e-03 2.332726e-05 ; 0.419441 1.966748e-01 2.853476e-01 1.072500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 386 CE1_GB_1_Protein_3 O_GB_1_Protein_50 1 2.108889e-03 6.045546e-06 ; 0.376904 1.839128e-01 1.879394e-01 1.333875e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 22 387 - CE1_GB_1_Protein_3 N_GB_1_Protein_51 1 0.000000e+00 1.581265e-06 ; 0.328537 -1.581265e-06 3.152075e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 22 388 - CE1_GB_1_Protein_3 CA_GB_1_Protein_51 1 0.000000e+00 1.329976e-05 ; 0.392332 -1.329976e-05 3.954300e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 22 389 CE1_GB_1_Protein_3 CD1_GB_1_Protein_52 1 2.604044e-03 1.446258e-05 ; 0.420823 1.172170e-01 2.119469e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 399 CE1_GB_1_Protein_3 CE1_GB_1_Protein_52 1 3.267481e-03 1.203584e-05 ; 0.392986 2.217634e-01 6.484832e-01 2.000025e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 401 - CE1_GB_1_Protein_3 CE2_GB_1_Protein_52 1 0.000000e+00 2.735611e-06 ; 0.343891 -2.735611e-06 3.050575e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 402 CE1_GB_1_Protein_3 CZ_GB_1_Protein_52 1 3.378742e-03 1.532286e-05 ; 0.406847 1.862559e-01 2.029154e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 22 403 - CE2_GB_1_Protein_3 O_GB_1_Protein_18 1 0.000000e+00 8.535650e-07 ; 0.312083 -8.535650e-07 3.572625e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 23 139 + CE2_GB_1_Protein_3 C_GB_1_Protein_3 1 0.000000e+00 2.435623e-06 ; 0.340579 -2.435623e-06 0.000000e+00 2.003502e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 26 + CE2_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 7.723563e-07 ; 0.309493 -7.723563e-07 0.000000e+00 6.498091e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 23 27 + CE2_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 1.335289e-06 ; 0.323940 -1.335289e-06 0.000000e+00 8.334917e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 23 28 + CE2_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 1.164220e-05 ; 0.388004 -1.164220e-05 0.000000e+00 1.062903e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 29 + CE2_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 6.249318e-06 ; 0.368400 -6.249318e-06 0.000000e+00 1.731954e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 30 + CE2_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 7.485174e-06 ; 0.373982 -7.485174e-06 0.000000e+00 1.502578e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 31 + CE2_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 4.197886e-06 ; 0.356385 -4.197886e-06 0.000000e+00 8.181772e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 32 + CE2_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 5.367794e-06 ; 0.363761 -5.367794e-06 0.000000e+00 7.430763e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 33 + CE2_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 3.289268e-06 ; 0.349214 -3.289268e-06 0.000000e+00 3.548957e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 23 34 + CE2_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 2.155271e-06 ; 0.337126 -2.155271e-06 0.000000e+00 4.461892e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 35 + CE2_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 2.544031e-06 ; 0.341817 -2.544031e-06 0.000000e+00 6.977268e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 23 36 + CE2_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 7.367171e-07 ; 0.308277 -7.367171e-07 0.000000e+00 5.684010e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 23 37 + CE2_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 1.067210e-05 ; 0.385201 -1.067210e-05 0.000000e+00 3.331452e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 38 + CE2_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 9.698720e-06 ; 0.382143 -9.698720e-06 0.000000e+00 1.924993e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 39 + CE2_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 2.494517e-05 ; 0.413443 -2.494517e-05 0.000000e+00 3.934831e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 40 + CE2_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 4.706770e-06 ; 0.359799 -4.706770e-06 0.000000e+00 2.388893e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 41 + CE2_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 1.129796e-05 ; 0.387035 -1.129796e-05 0.000000e+00 3.741096e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 42 + CE2_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 3.317617e-06 ; 0.349464 -3.317617e-06 0.000000e+00 3.842090e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 43 + CE2_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 2.834301e-06 ; 0.344908 -2.834301e-06 0.000000e+00 6.619005e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 23 44 + CE2_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.673074e-05 ; 0.399908 -1.673074e-05 0.000000e+00 3.997502e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 46 + CE2_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 1.659072e-05 ; 0.399628 -1.659072e-05 0.000000e+00 3.680970e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 47 + CE2_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 5.048512e-06 ; 0.361907 -5.048512e-06 0.000000e+00 7.998720e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 48 + CE2_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 3.645204e-06 ; 0.352217 -3.645204e-06 0.000000e+00 4.916500e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 49 + CE2_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 4.748232e-06 ; 0.360062 -4.748232e-06 0.000000e+00 8.616717e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 50 + CE2_GB_1_Protein_3 C_GB_1_Protein_6 1 0.000000e+00 2.602807e-06 ; 0.342468 -2.602807e-06 0.000000e+00 4.633850e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 51 + CE2_GB_1_Protein_3 N_GB_1_Protein_7 1 0.000000e+00 1.586905e-06 ; 0.328634 -1.586905e-06 0.000000e+00 6.837350e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 23 53 + CE2_GB_1_Protein_3 CA_GB_1_Protein_7 1 0.000000e+00 1.461709e-05 ; 0.395432 -1.461709e-05 0.000000e+00 1.150750e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 54 + CE2_GB_1_Protein_3 CB_GB_1_Protein_7 1 0.000000e+00 7.528395e-06 ; 0.374161 -7.528395e-06 0.000000e+00 1.950957e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 55 + CE2_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.648882e-05 ; 0.399422 -1.648882e-05 0.000000e+00 3.466497e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 56 + CE2_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 5.905731e-06 ; 0.366668 -5.905731e-06 0.000000e+00 3.119040e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 57 + CE2_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 5.970671e-06 ; 0.367002 -5.970671e-06 0.000000e+00 3.466632e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 58 + CE2_GB_1_Protein_3 O_GB_1_Protein_7 1 0.000000e+00 8.354691e-07 ; 0.311526 -8.354691e-07 0.000000e+00 4.953700e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 23 60 + CE2_GB_1_Protein_3 CA_GB_1_Protein_9 1 0.000000e+00 6.411433e-06 ; 0.369187 -6.411433e-06 0.000000e+00 5.027400e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 70 CE2_GB_1_Protein_3 CA_GB_1_Protein_19 1 5.942214e-03 7.830974e-05 ; 0.486009 1.127251e-01 1.829763e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 141 CE2_GB_1_Protein_3 N_GB_1_Protein_20 1 3.161567e-03 1.146112e-05 ; 0.391941 2.180307e-01 5.739242e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 23 149 CE2_GB_1_Protein_3 CA_GB_1_Protein_20 1 3.431357e-03 1.252660e-05 ; 0.392399 2.349841e-01 9.994803e-01 1.996825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 150 @@ -1414,24 +1783,50 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE2_GB_1_Protein_3 CA_GB_1_Protein_23 1 3.069414e-03 1.002533e-05 ; 0.385189 2.349376e-01 9.979589e-01 3.605850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 170 CE2_GB_1_Protein_3 CB_GB_1_Protein_23 1 5.077914e-03 3.038745e-05 ; 0.426090 2.121371e-01 4.732632e-01 2.000950e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 171 CE2_GB_1_Protein_3 C_GB_1_Protein_23 1 2.164890e-03 1.436372e-05 ; 0.433483 8.157265e-02 6.602337e-03 1.999025e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 172 - CE2_GB_1_Protein_3 N_GB_1_Protein_26 1 0.000000e+00 2.229654e-06 ; 0.338080 -2.229654e-06 1.155750e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 23 186 CE2_GB_1_Protein_3 CA_GB_1_Protein_26 1 1.003160e-02 1.171792e-04 ; 0.476336 2.146991e-01 5.146496e-01 1.796750e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 187 CE2_GB_1_Protein_3 CB_GB_1_Protein_26 1 2.119042e-03 4.788899e-06 ; 0.362256 2.344140e-01 9.810093e-01 2.000975e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 23 188 - CE2_GB_1_Protein_3 CZ_GB_1_Protein_30 1 0.000000e+00 2.605019e-06 ; 0.342492 -2.605019e-06 4.489625e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 224 CE2_GB_1_Protein_3 CA_GB_1_Protein_50 1 4.925219e-03 6.546246e-05 ; 0.486700 9.264006e-02 9.483590e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 23 380 CE2_GB_1_Protein_3 CB_GB_1_Protein_50 1 5.331100e-03 3.547019e-05 ; 0.433685 2.003135e-01 3.214267e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 381 CE2_GB_1_Protein_3 CG_GB_1_Protein_50 1 4.910813e-03 3.114479e-05 ; 0.430235 1.935804e-01 2.578702e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 382 CE2_GB_1_Protein_3 CD_GB_1_Protein_50 1 3.992759e-03 1.945626e-05 ; 0.411748 2.048458e-01 3.728109e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 383 CE2_GB_1_Protein_3 CE_GB_1_Protein_50 1 3.475441e-03 1.867013e-05 ; 0.418494 1.617381e-01 9.097069e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 23 384 CE2_GB_1_Protein_3 NZ_GB_1_Protein_50 1 1.925352e-03 1.082467e-05 ; 0.421681 8.561415e-02 7.535812e-03 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 23 385 - CE2_GB_1_Protein_3 CE1_GB_1_Protein_52 1 0.000000e+00 2.699949e-06 ; 0.343515 -2.699949e-06 3.390100e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 23 401 + CZ_GB_1_Protein_3 C_GB_1_Protein_3 1 0.000000e+00 1.529163e-06 ; 0.327621 -1.529163e-06 0.000000e+00 2.378469e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 26 + CZ_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 5.031747e-07 ; 0.298637 -5.031747e-07 0.000000e+00 1.671980e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 27 + CZ_GB_1_Protein_3 N_GB_1_Protein_4 1 0.000000e+00 7.994289e-07 ; 0.310383 -7.994289e-07 0.000000e+00 1.346037e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 24 28 + CZ_GB_1_Protein_3 CA_GB_1_Protein_4 1 0.000000e+00 8.887477e-06 ; 0.379372 -8.887477e-06 0.000000e+00 3.903348e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 29 + CZ_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 5.105784e-06 ; 0.362247 -5.105784e-06 0.000000e+00 7.059572e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 30 + CZ_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 7.921739e-06 ; 0.375752 -7.921739e-06 0.000000e+00 6.995777e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 31 + CZ_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 8.149581e-06 ; 0.376641 -8.149581e-06 0.000000e+00 4.147253e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 32 + CZ_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 8.095157e-06 ; 0.376431 -8.095157e-06 0.000000e+00 3.882097e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 33 + CZ_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 3.168635e-06 ; 0.348128 -3.168635e-06 0.000000e+00 2.483130e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 24 34 + CZ_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 1.492728e-06 ; 0.326963 -1.492728e-06 0.000000e+00 1.849305e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 35 + CZ_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 8.853862e-07 ; 0.313036 -8.853862e-07 0.000000e+00 5.060699e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 36 + CZ_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 1.792756e-06 ; 0.331991 -1.792756e-06 0.000000e+00 1.953007e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 24 37 + CZ_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 8.787560e-06 ; 0.379014 -8.787560e-06 0.000000e+00 2.068636e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 38 + CZ_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 5.093004e-06 ; 0.362172 -5.093004e-06 0.000000e+00 1.564004e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 39 + CZ_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 1.161246e-05 ; 0.387921 -1.161246e-05 0.000000e+00 3.545685e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 40 + CZ_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 4.085262e-06 ; 0.355578 -4.085262e-06 0.000000e+00 2.121522e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 41 + CZ_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 5.794724e-06 ; 0.366088 -5.794724e-06 0.000000e+00 3.501038e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 42 + CZ_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 3.206895e-06 ; 0.348477 -3.206895e-06 0.000000e+00 2.768692e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 43 + CZ_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 1.604867e-06 ; 0.328942 -1.604867e-06 0.000000e+00 5.026095e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 44 + CZ_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.623790e-05 ; 0.398912 -1.623790e-05 0.000000e+00 2.990122e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 46 + CZ_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 9.070723e-06 ; 0.380017 -9.070723e-06 0.000000e+00 4.853957e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 47 + CZ_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 4.475194e-06 ; 0.358290 -4.475194e-06 0.000000e+00 8.291072e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 48 + CZ_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 8.861522e-06 ; 0.379279 -8.861522e-06 0.000000e+00 4.601862e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 49 + CZ_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 3.498607e-06 ; 0.351014 -3.498607e-06 0.000000e+00 9.545070e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 50 + CZ_GB_1_Protein_3 CA_GB_1_Protein_7 1 0.000000e+00 1.387817e-05 ; 0.393726 -1.387817e-05 0.000000e+00 7.445950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 54 + CZ_GB_1_Protein_3 CB_GB_1_Protein_7 1 0.000000e+00 7.340847e-06 ; 0.373375 -7.340847e-06 0.000000e+00 1.553695e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 55 + CZ_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 6.455116e-06 ; 0.369396 -6.455116e-06 0.000000e+00 4.678120e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 56 + CZ_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 6.012188e-06 ; 0.367214 -6.012188e-06 0.000000e+00 3.708892e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 57 + CZ_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 6.037945e-06 ; 0.367345 -6.037945e-06 0.000000e+00 3.867620e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 58 + CZ_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 2.744736e-06 ; 0.343987 -2.744736e-06 0.000000e+00 7.079150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 24 66 CZ_GB_1_Protein_3 CA_GB_1_Protein_20 1 1.123077e-02 1.558177e-04 ; 0.490194 2.023683e-01 3.437813e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 150 CZ_GB_1_Protein_3 CB_GB_1_Protein_20 1 6.186182e-03 4.661670e-05 ; 0.442778 2.052314e-01 3.775456e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 151 CZ_GB_1_Protein_3 C_GB_1_Protein_20 1 5.048894e-03 3.234812e-05 ; 0.430965 1.970078e-01 2.884738e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 152 CZ_GB_1_Protein_3 O_GB_1_Protein_20 1 2.555944e-03 8.416814e-06 ; 0.385715 1.940416e-01 2.617908e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 153 CZ_GB_1_Protein_3 N_GB_1_Protein_21 1 1.613399e-03 8.192109e-06 ; 0.414581 7.943792e-02 6.156897e-03 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 24 154 CZ_GB_1_Protein_3 CA_GB_1_Protein_21 1 8.373609e-03 7.595375e-05 ; 0.456674 2.307896e-01 8.712982e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 155 - CZ_GB_1_Protein_3 CB_GB_1_Protein_21 1 0.000000e+00 1.746769e-05 ; 0.401347 -1.746769e-05 3.393500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 156 CZ_GB_1_Protein_3 C_GB_1_Protein_21 1 2.845750e-03 8.729861e-06 ; 0.381184 2.319136e-01 9.039411e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 159 CZ_GB_1_Protein_3 O_GB_1_Protein_21 1 9.087123e-04 8.947982e-07 ; 0.315416 2.307107e-01 8.690524e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 160 CZ_GB_1_Protein_3 N_GB_1_Protein_22 1 2.933928e-03 1.034637e-05 ; 0.390142 2.079940e-01 4.132634e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 24 161 @@ -1445,8 +1840,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CZ_GB_1_Protein_3 C_GB_1_Protein_23 1 4.407436e-03 2.899260e-05 ; 0.432863 1.675038e-01 1.098590e-01 2.001075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 172 CZ_GB_1_Protein_3 CA_GB_1_Protein_26 1 8.963949e-03 1.214228e-04 ; 0.488240 1.654393e-01 1.026826e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 24 187 CZ_GB_1_Protein_3 CB_GB_1_Protein_26 1 3.244504e-03 1.141842e-05 ; 0.390011 2.304785e-01 8.624752e-01 2.001050e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 24 188 - CZ_GB_1_Protein_3 CE2_GB_1_Protein_30 1 0.000000e+00 2.866217e-06 ; 0.345230 -2.866217e-06 2.072700e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 223 - CZ_GB_1_Protein_3 CZ_GB_1_Protein_30 1 0.000000e+00 2.922675e-06 ; 0.345792 -2.922675e-06 1.753800e-04 2.001000e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 224 CZ_GB_1_Protein_3 CE1_GB_1_Protein_45 1 2.249717e-03 1.305102e-05 ; 0.423890 9.695076e-02 1.092020e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 345 CZ_GB_1_Protein_3 CZ_GB_1_Protein_45 1 2.358727e-03 1.231035e-05 ; 0.416484 1.129861e-01 1.845452e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 347 CZ_GB_1_Protein_3 OH_GB_1_Protein_45 1 1.922454e-03 4.440306e-06 ; 0.363574 2.080843e-01 4.144862e-01 6.937250e-05 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 24 348 @@ -1456,10 +1849,36 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CZ_GB_1_Protein_3 CD_GB_1_Protein_50 1 2.215264e-03 5.254056e-06 ; 0.365184 2.335050e-01 9.522578e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 383 CZ_GB_1_Protein_3 CE_GB_1_Protein_50 1 2.708960e-03 8.593030e-06 ; 0.383316 2.135005e-01 4.948552e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 24 384 CZ_GB_1_Protein_3 NZ_GB_1_Protein_50 1 1.152017e-03 2.315159e-06 ; 0.355239 1.433102e-01 4.977690e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 24 385 - CZ_GB_1_Protein_3 C_GB_1_Protein_50 1 0.000000e+00 2.655090e-06 ; 0.343036 -2.655090e-06 3.871350e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 386 - CZ_GB_1_Protein_3 O_GB_1_Protein_50 1 0.000000e+00 1.034566e-06 ; 0.317125 -1.034566e-06 6.638000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 24 387 - CZ_GB_1_Protein_3 CD1_GB_1_Protein_52 1 0.000000e+00 3.667186e-06 ; 0.352393 -3.667186e-06 1.937250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 399 - CZ_GB_1_Protein_3 CZ_GB_1_Protein_52 1 0.000000e+00 2.862988e-06 ; 0.345198 -2.862988e-06 2.092600e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 24 403 + OH_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 2.991943e-06 ; 0.346468 -2.991943e-06 0.000000e+00 8.138975e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 30 + OH_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 3.169404e-06 ; 0.348135 -3.169404e-06 0.000000e+00 1.328855e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 31 + OH_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 3.178637e-06 ; 0.348220 -3.178637e-06 0.000000e+00 1.363187e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 32 + OH_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 3.318697e-06 ; 0.349473 -3.318697e-06 0.000000e+00 2.007207e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 33 + OH_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 1.311605e-06 ; 0.323457 -1.311605e-06 0.000000e+00 1.440067e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 25 34 + OH_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 1.761037e-07 ; 0.273620 -1.761037e-07 0.000000e+00 5.463010e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 25 36 + OH_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 3.427675e-06 ; 0.350415 -3.427675e-06 0.000000e+00 5.308062e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 38 + OH_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 2.232253e-06 ; 0.338113 -2.232253e-06 0.000000e+00 7.137905e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 39 + OH_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 5.286597e-06 ; 0.363299 -5.286597e-06 0.000000e+00 2.080975e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 40 + OH_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 4.085805e-06 ; 0.355582 -4.085805e-06 0.000000e+00 1.588577e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 41 + OH_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 3.087308e-06 ; 0.347375 -3.087308e-06 0.000000e+00 2.320591e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 42 + OH_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 1.334271e-06 ; 0.323919 -1.334271e-06 0.000000e+00 1.670635e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 25 43 + OH_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 4.520063e-07 ; 0.295980 -4.520063e-07 0.000000e+00 2.983215e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 25 44 + OH_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 7.145830e-07 ; 0.307495 -7.145830e-07 0.000000e+00 8.348025e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 25 45 + OH_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 7.090595e-06 ; 0.372298 -7.090595e-06 0.000000e+00 2.814052e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 46 + OH_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 6.249691e-06 ; 0.368402 -6.249691e-06 0.000000e+00 5.924930e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 47 + OH_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 7.972047e-06 ; 0.375951 -7.972047e-06 0.000000e+00 7.568465e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 48 + OH_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 4.916598e-06 ; 0.361109 -4.916598e-06 0.000000e+00 5.728610e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 49 + OH_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 5.507490e-06 ; 0.364541 -5.507490e-06 0.000000e+00 9.998185e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 50 + OH_GB_1_Protein_3 CA_GB_1_Protein_7 1 0.000000e+00 6.569737e-06 ; 0.369938 -6.569737e-06 0.000000e+00 1.399827e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 54 + OH_GB_1_Protein_3 CB_GB_1_Protein_7 1 0.000000e+00 3.315820e-06 ; 0.349448 -3.315820e-06 0.000000e+00 1.991315e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 55 + OH_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 3.658697e-06 ; 0.352325 -3.658697e-06 0.000000e+00 5.086160e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 56 + OH_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 2.642831e-06 ; 0.342904 -2.642831e-06 0.000000e+00 3.718937e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 57 + OH_GB_1_Protein_3 CD2_GB_1_Protein_7 1 0.000000e+00 2.669494e-06 ; 0.343191 -2.669494e-06 0.000000e+00 4.104790e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 58 + OH_GB_1_Protein_3 O_GB_1_Protein_7 1 0.000000e+00 3.744315e-07 ; 0.291372 -3.744315e-07 0.000000e+00 5.778500e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 25 60 + OH_GB_1_Protein_3 CA_GB_1_Protein_8 1 0.000000e+00 5.859872e-06 ; 0.366430 -5.859872e-06 0.000000e+00 5.404700e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 62 + OH_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 1.218097e-06 ; 0.321470 -1.218097e-06 0.000000e+00 7.670150e-04 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 25 66 + OH_GB_1_Protein_3 CA_GB_1_Protein_9 1 0.000000e+00 2.881609e-06 ; 0.345385 -2.881609e-06 0.000000e+00 6.000625e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 70 + OH_GB_1_Protein_3 CD_GB_1_Protein_10 1 0.000000e+00 2.814707e-06 ; 0.344709 -2.814707e-06 0.000000e+00 4.988050e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 77 + OH_GB_1_Protein_3 CD1_GB_1_Protein_12 1 0.000000e+00 2.221521e-06 ; 0.337977 -2.221521e-06 0.000000e+00 7.816150e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 93 OH_GB_1_Protein_3 O_GB_1_Protein_20 1 6.488078e-04 1.152815e-06 ; 0.348022 9.128775e-02 9.073097e-03 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 25 153 OH_GB_1_Protein_3 CA_GB_1_Protein_21 1 5.064221e-03 2.773438e-05 ; 0.419840 2.311782e-01 8.824491e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 155 OH_GB_1_Protein_3 C_GB_1_Protein_21 1 1.054060e-03 1.192645e-06 ; 0.322806 2.328944e-01 9.334222e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 25 159 @@ -1472,14 +1891,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- OH_GB_1_Protein_3 N_GB_1_Protein_23 1 4.814363e-04 2.466761e-07 ; 0.282877 2.349040e-01 9.968650e-01 1.853650e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 25 169 OH_GB_1_Protein_3 CA_GB_1_Protein_23 1 1.002550e-03 1.069291e-06 ; 0.319643 2.349934e-01 9.997836e-01 4.000100e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 170 OH_GB_1_Protein_3 CB_GB_1_Protein_23 1 1.118323e-03 1.333447e-06 ; 0.325638 2.344763e-01 9.830113e-01 2.020050e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 171 - OH_GB_1_Protein_3 O_GB_1_Protein_23 1 0.000000e+00 5.956110e-07 ; 0.302863 -5.956110e-07 3.362500e-06 1.418825e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 25 173 - OH_GB_1_Protein_3 CA_GB_1_Protein_26 1 0.000000e+00 5.812534e-06 ; 0.366182 -5.812534e-06 4.128425e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 25 187 OH_GB_1_Protein_3 CB_GB_1_Protein_26 1 1.370279e-03 3.793373e-06 ; 0.374716 1.237463e-01 2.624299e-02 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 25 188 - OH_GB_1_Protein_3 CE2_GB_1_Protein_45 1 0.000000e+00 1.405240e-06 ; 0.325321 -1.405240e-06 7.772750e-05 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 25 346 OH_GB_1_Protein_3 CZ_GB_1_Protein_45 1 6.670670e-04 1.486475e-06 ; 0.361408 7.483786e-02 5.296537e-03 1.837000e-05 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 25 347 OH_GB_1_Protein_3 OH_GB_1_Protein_45 1 3.489511e-04 1.730741e-07 ; 0.281348 1.758883e-01 1.445389e-01 2.000100e-04 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 25 348 - OH_GB_1_Protein_3 OD1_GB_1_Protein_47 1 0.000000e+00 3.242200e-07 ; 0.287897 -3.242200e-07 2.086425e-04 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 25 363 - OH_GB_1_Protein_3 OD2_GB_1_Protein_47 1 0.000000e+00 3.216308e-07 ; 0.287704 -3.216308e-07 2.232525e-04 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 25 364 OH_GB_1_Protein_3 CB_GB_1_Protein_50 1 3.347393e-03 2.036994e-05 ; 0.427281 1.375193e-01 4.118470e-02 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 381 OH_GB_1_Protein_3 CG_GB_1_Protein_50 1 3.281476e-03 1.439388e-05 ; 0.404593 1.870255e-01 2.080897e-01 1.999625e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 382 OH_GB_1_Protein_3 CD_GB_1_Protein_50 1 1.714985e-03 3.250044e-06 ; 0.351780 2.262411e-01 7.508112e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 25 383 @@ -1492,7 +1906,19 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 4.960780e-06 ; 0.361379 -4.960780e-06 9.995561e-01 9.104729e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 26 36 C_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 2.323318e-05 ; 0.411001 -2.323318e-05 9.878812e-01 9.328157e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 26 37 C_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 7.409099e-05 ; 0.452703 -7.409099e-05 2.743312e-01 7.167998e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 38 - C_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 6.213722e-06 ; 0.368224 -6.213722e-06 2.365225e-04 1.415524e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 26 39 + C_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 5.670087e-06 ; 0.365426 -5.670087e-06 2.365225e-04 1.415524e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 26 39 + C_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 1.374179e-05 ; 0.393402 -1.374179e-05 0.000000e+00 2.053388e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 40 + C_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 4.580489e-06 ; 0.358985 -4.580489e-06 0.000000e+00 2.570792e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 41 + C_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 4.012183e-06 ; 0.355044 -4.012183e-06 0.000000e+00 6.842916e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 42 + C_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 1.733539e-06 ; 0.331063 -1.733539e-06 0.000000e+00 2.798332e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 43 + C_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 6.038667e-07 ; 0.303211 -6.038667e-07 0.000000e+00 2.428416e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 26 44 + C_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 1.848324e-06 ; 0.332837 -1.848324e-06 0.000000e+00 2.592680e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 26 45 + C_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 1.671621e-05 ; 0.399879 -1.671621e-05 0.000000e+00 3.963422e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 46 + C_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 6.530874e-06 ; 0.369755 -6.530874e-06 0.000000e+00 4.810365e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 47 + C_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 3.733352e-06 ; 0.352919 -3.733352e-06 0.000000e+00 8.123380e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 26 48 + C_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 5.985353e-06 ; 0.367077 -5.985353e-06 0.000000e+00 3.550442e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 49 + C_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 2.386044e-06 ; 0.339996 -2.386044e-06 0.000000e+00 4.553847e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 50 + C_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 1.367914e-05 ; 0.393253 -1.367914e-05 0.000000e+00 6.622100e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 56 C_GB_1_Protein_3 CA_GB_1_Protein_17 1 3.483143e-03 1.290669e-05 ; 0.393375 2.350000e-01 1.000000e+00 2.000275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 127 C_GB_1_Protein_3 CB_GB_1_Protein_17 1 4.560545e-03 2.213085e-05 ; 0.411462 2.349500e-01 9.983645e-01 2.000375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 128 C_GB_1_Protein_3 OG1_GB_1_Protein_17 1 6.330088e-04 7.311652e-07 ; 0.323917 1.370074e-01 4.050061e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 26 129 @@ -1504,7 +1930,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_3 CG2_GB_1_Protein_18 1 5.248488e-03 3.121014e-05 ; 0.425641 2.206545e-01 6.253758e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 137 C_GB_1_Protein_3 C_GB_1_Protein_18 1 5.269656e-03 3.145939e-05 ; 0.425920 2.206756e-01 6.258077e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 138 C_GB_1_Protein_3 O_GB_1_Protein_18 1 1.607975e-03 2.753623e-06 ; 0.345890 2.347436e-01 9.916461e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 26 139 - C_GB_1_Protein_3 CA_GB_1_Protein_19 1 0.000000e+00 1.486006e-05 ; 0.395976 -1.486006e-05 1.577050e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 141 C_GB_1_Protein_3 CD2_GB_1_Protein_30 1 1.981901e-03 1.366036e-05 ; 0.436245 7.188554e-02 4.808810e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 221 C_GB_1_Protein_3 CE1_GB_1_Protein_30 1 4.541484e-03 2.879853e-05 ; 0.430225 1.790462e-01 1.602731e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 222 C_GB_1_Protein_3 CE2_GB_1_Protein_30 1 2.133670e-03 4.846127e-06 ; 0.362558 2.348549e-01 9.952642e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 223 @@ -1514,22 +1939,35 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_3 C_GB_1_Protein_50 1 5.234933e-03 3.214665e-05 ; 0.427928 2.131212e-01 4.887512e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 26 386 C_GB_1_Protein_3 O_GB_1_Protein_50 1 1.150963e-03 1.411179e-06 ; 0.327155 2.346823e-01 9.896585e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 26 387 C_GB_1_Protein_3 CA_GB_1_Protein_51 1 1.166995e-02 1.648783e-04 ; 0.491680 2.064972e-01 3.935113e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 389 - C_GB_1_Protein_3 CB_GB_1_Protein_51 1 0.000000e+00 1.462992e-05 ; 0.395461 -1.462992e-05 1.806050e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 26 390 - C_GB_1_Protein_3 CG2_GB_1_Protein_51 1 0.000000e+00 7.658365e-06 ; 0.374695 -7.658365e-06 3.877500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 26 392 O_GB_1_Protein_3 O_GB_1_Protein_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 27 O_GB_1_Protein_3 CB_GB_1_Protein_4 1 0.000000e+00 1.059631e-05 ; 0.384972 -1.059631e-05 1.000000e+00 9.999568e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 30 O_GB_1_Protein_3 CG_GB_1_Protein_4 1 0.000000e+00 1.372177e-05 ; 0.393355 -1.372177e-05 4.736974e-01 6.404608e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 31 O_GB_1_Protein_3 CD_GB_1_Protein_4 1 0.000000e+00 1.647684e-05 ; 0.399398 -1.647684e-05 1.553919e-02 1.512883e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 32 O_GB_1_Protein_3 CE_GB_1_Protein_4 1 0.000000e+00 2.232889e-06 ; 0.338121 -2.232889e-06 8.199925e-04 4.437319e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 33 + O_GB_1_Protein_3 NZ_GB_1_Protein_4 1 0.000000e+00 6.711491e-07 ; 0.305892 -6.711491e-07 0.000000e+00 1.071330e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 27 34 O_GB_1_Protein_3 C_GB_1_Protein_4 1 0.000000e+00 8.188978e-06 ; 0.376793 -8.188978e-06 9.999968e-01 9.796438e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 35 O_GB_1_Protein_3 O_GB_1_Protein_4 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.855703e-01 8.665169e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 27 36 O_GB_1_Protein_3 N_GB_1_Protein_5 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.079405e-01 5.858209e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 27 37 O_GB_1_Protein_3 CA_GB_1_Protein_5 1 0.000000e+00 4.146578e-06 ; 0.356020 -4.146578e-06 4.039720e-03 4.318597e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 38 - O_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 3.145050e-06 ; 0.347912 -3.145050e-06 3.776750e-05 1.474279e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 39 - O_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 44 - O_GB_1_Protein_3 O_GB_1_Protein_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 52 + O_GB_1_Protein_3 CB_GB_1_Protein_5 1 0.000000e+00 2.491144e-06 ; 0.341219 -2.491144e-06 3.776750e-05 1.474279e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 39 + O_GB_1_Protein_3 CG_GB_1_Protein_5 1 0.000000e+00 8.703521e-06 ; 0.378711 -8.703521e-06 0.000000e+00 2.214838e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 40 + O_GB_1_Protein_3 CD1_GB_1_Protein_5 1 0.000000e+00 8.494964e-06 ; 0.377946 -8.494964e-06 0.000000e+00 4.432699e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 41 + O_GB_1_Protein_3 CD2_GB_1_Protein_5 1 0.000000e+00 3.307402e-06 ; 0.349374 -3.307402e-06 0.000000e+00 1.008617e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 42 + O_GB_1_Protein_3 C_GB_1_Protein_5 1 0.000000e+00 7.390484e-07 ; 0.308359 -7.390484e-07 0.000000e+00 1.725830e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 43 + O_GB_1_Protein_3 O_GB_1_Protein_5 1 0.000000e+00 1.195947e-05 ; 0.388874 -1.195947e-05 0.000000e+00 6.692039e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 27 44 + O_GB_1_Protein_3 N_GB_1_Protein_6 1 0.000000e+00 5.033555e-07 ; 0.298646 -5.033555e-07 0.000000e+00 5.007327e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 27 45 + O_GB_1_Protein_3 CA_GB_1_Protein_6 1 0.000000e+00 2.751191e-06 ; 0.344054 -2.751191e-06 0.000000e+00 8.308950e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 46 + O_GB_1_Protein_3 CB_GB_1_Protein_6 1 0.000000e+00 3.529430e-06 ; 0.351271 -3.529430e-06 0.000000e+00 8.846365e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 47 + O_GB_1_Protein_3 CG1_GB_1_Protein_6 1 0.000000e+00 8.516996e-06 ; 0.378028 -8.516996e-06 0.000000e+00 1.177136e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 27 48 + O_GB_1_Protein_3 CG2_GB_1_Protein_6 1 0.000000e+00 2.629233e-06 ; 0.342757 -2.629233e-06 0.000000e+00 4.773800e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 49 + O_GB_1_Protein_3 CD_GB_1_Protein_6 1 0.000000e+00 6.234425e-06 ; 0.368327 -6.234425e-06 0.000000e+00 8.495795e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 50 + O_GB_1_Protein_3 C_GB_1_Protein_6 1 0.000000e+00 8.692259e-07 ; 0.312556 -8.692259e-07 0.000000e+00 6.780350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 51 + O_GB_1_Protein_3 O_GB_1_Protein_6 1 0.000000e+00 3.813330e-06 ; 0.353543 -3.813330e-06 0.000000e+00 3.680177e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 27 52 + O_GB_1_Protein_3 CG_GB_1_Protein_7 1 0.000000e+00 4.812525e-06 ; 0.360466 -4.812525e-06 0.000000e+00 1.550147e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 56 + O_GB_1_Protein_3 CD1_GB_1_Protein_7 1 0.000000e+00 1.719357e-06 ; 0.330837 -1.719357e-06 0.000000e+00 1.376257e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 57 O_GB_1_Protein_3 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 60 O_GB_1_Protein_3 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 65 + O_GB_1_Protein_3 ND2_GB_1_Protein_8 1 0.000000e+00 8.370422e-07 ; 0.311575 -8.370422e-07 0.000000e+00 5.044925e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 27 66 O_GB_1_Protein_3 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 68 O_GB_1_Protein_3 O_GB_1_Protein_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 72 O_GB_1_Protein_3 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 81 @@ -1554,8 +1992,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_3 CG2_GB_1_Protein_18 1 1.992010e-03 4.427204e-06 ; 0.361249 2.240751e-01 6.994383e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 137 O_GB_1_Protein_3 C_GB_1_Protein_18 1 1.851667e-03 3.659935e-06 ; 0.354257 2.342030e-01 9.742597e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 138 O_GB_1_Protein_3 O_GB_1_Protein_18 1 4.756753e-04 2.407096e-07 ; 0.282291 2.350000e-01 1.000000e+00 2.000875e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 27 139 - O_GB_1_Protein_3 N_GB_1_Protein_19 1 0.000000e+00 6.492785e-07 ; 0.305049 -6.492785e-07 3.035250e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 27 140 - O_GB_1_Protein_3 CA_GB_1_Protein_19 1 0.000000e+00 4.373757e-06 ; 0.357606 -4.373757e-06 3.043700e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 27 141 O_GB_1_Protein_3 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 27 145 O_GB_1_Protein_3 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 27 146 O_GB_1_Protein_3 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 148 @@ -1567,14 +2003,12 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_3 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 173 O_GB_1_Protein_3 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 178 O_GB_1_Protein_3 O_GB_1_Protein_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 185 - O_GB_1_Protein_3 CB_GB_1_Protein_26 1 0.000000e+00 2.856203e-06 ; 0.345130 -2.856203e-06 4.550000e-07 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 27 188 O_GB_1_Protein_3 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 190 O_GB_1_Protein_3 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 27 196 O_GB_1_Protein_3 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 27 197 O_GB_1_Protein_3 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 199 O_GB_1_Protein_3 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 208 O_GB_1_Protein_3 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 27 215 - O_GB_1_Protein_3 CD2_GB_1_Protein_30 1 0.000000e+00 9.579658e-07 ; 0.315098 -9.579658e-07 1.353250e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 221 O_GB_1_Protein_3 CE1_GB_1_Protein_30 1 2.615254e-03 8.914227e-06 ; 0.387937 1.918156e-01 2.434009e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 222 O_GB_1_Protein_3 CE2_GB_1_Protein_30 1 1.458513e-03 2.346613e-06 ; 0.342312 2.266309e-01 7.604484e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 223 O_GB_1_Protein_3 CZ_GB_1_Protein_30 1 7.888248e-04 6.624569e-07 ; 0.307159 2.348246e-01 9.942758e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 27 224 @@ -1625,19 +2059,25 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_4 CE_GB_1_Protein_4 1 0.000000e+00 3.793831e-06 ; 0.353392 -3.793831e-06 2.311884e-02 2.706904e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 28 33 N_GB_1_Protein_4 NZ_GB_1_Protein_4 1 0.000000e+00 1.151313e-06 ; 0.319963 -1.151313e-06 8.659900e-04 3.809775e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 28 34 N_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 1.718332e-05 ; 0.400798 -1.718332e-05 1.000000e+00 9.999438e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 38 - N_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 5.144488e-06 ; 0.362475 -5.144488e-06 8.827500e-06 1.818512e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 28 39 + N_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 3.257013e-06 ; 0.348927 -3.257013e-06 8.827500e-06 1.818512e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 28 39 + N_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 6.976799e-06 ; 0.371796 -6.976799e-06 0.000000e+00 1.742390e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 40 + N_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 1.994364e-06 ; 0.334953 -1.994364e-06 0.000000e+00 1.648835e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 41 + N_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 2.137332e-06 ; 0.336891 -2.137332e-06 0.000000e+00 2.590641e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 42 + N_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 9.955930e-07 ; 0.316111 -9.955930e-07 0.000000e+00 4.022963e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 43 + N_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 2.783687e-07 ; 0.284262 -2.783687e-07 0.000000e+00 1.523350e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 28 44 + N_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 1.024897e-06 ; 0.316876 -1.024897e-06 0.000000e+00 1.703247e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 28 45 + N_GB_1_Protein_4 CA_GB_1_Protein_6 1 0.000000e+00 8.545084e-06 ; 0.378132 -8.545084e-06 0.000000e+00 1.225095e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 46 + N_GB_1_Protein_4 CB_GB_1_Protein_6 1 0.000000e+00 8.817436e-06 ; 0.379122 -8.817436e-06 0.000000e+00 1.615245e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 47 + N_GB_1_Protein_4 CG1_GB_1_Protein_6 1 0.000000e+00 4.309713e-06 ; 0.357166 -4.309713e-06 0.000000e+00 1.722322e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 28 48 + N_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 3.104653e-06 ; 0.347537 -3.104653e-06 0.000000e+00 1.261532e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 49 + N_GB_1_Protein_4 CD_GB_1_Protein_6 1 0.000000e+00 2.850216e-06 ; 0.345069 -2.850216e-06 0.000000e+00 6.181900e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 50 N_GB_1_Protein_4 CA_GB_1_Protein_17 1 6.247695e-03 4.154667e-05 ; 0.433647 2.348785e-01 9.960334e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 127 N_GB_1_Protein_4 CB_GB_1_Protein_17 1 7.788643e-03 6.705079e-05 ; 0.452714 2.261829e-01 7.493815e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 128 N_GB_1_Protein_4 OG1_GB_1_Protein_17 1 6.262314e-04 9.916378e-07 ; 0.341405 9.886821e-02 1.162730e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 28 129 N_GB_1_Protein_4 CG2_GB_1_Protein_17 1 4.332911e-03 2.190372e-05 ; 0.414276 2.142800e-01 5.076396e-01 1.457500e-06 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 130 - N_GB_1_Protein_4 C_GB_1_Protein_17 1 0.000000e+00 2.150370e-06 ; 0.337062 -2.150370e-06 1.731500e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 131 - N_GB_1_Protein_4 N_GB_1_Protein_18 1 0.000000e+00 8.950708e-07 ; 0.313320 -8.950708e-07 3.846300e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 28 133 - N_GB_1_Protein_4 CA_GB_1_Protein_18 1 0.000000e+00 1.160090e-05 ; 0.387889 -1.160090e-05 7.685000e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 134 - N_GB_1_Protein_4 CG2_GB_1_Protein_18 1 0.000000e+00 2.819062e-06 ; 0.344754 -2.819062e-06 3.696600e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 137 N_GB_1_Protein_4 CE1_GB_1_Protein_30 1 1.918412e-03 9.522232e-06 ; 0.413015 9.662401e-02 1.080407e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 222 N_GB_1_Protein_4 CE2_GB_1_Protein_30 1 1.859685e-03 3.708404e-06 ; 0.354779 2.331480e-01 9.411995e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 223 N_GB_1_Protein_4 CZ_GB_1_Protein_30 1 1.760403e-03 3.316947e-06 ; 0.351443 2.335745e-01 9.544272e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 224 - N_GB_1_Protein_4 O_GB_1_Protein_49 1 0.000000e+00 8.599950e-07 ; 0.312278 -8.599950e-07 1.037500e-06 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 28 378 N_GB_1_Protein_4 CA_GB_1_Protein_50 1 8.497730e-03 8.254392e-05 ; 0.461917 2.187061e-01 5.867491e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 380 N_GB_1_Protein_4 CB_GB_1_Protein_50 1 5.329640e-03 3.585301e-05 ; 0.434482 1.980661e-01 2.986381e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 28 381 N_GB_1_Protein_4 C_GB_1_Protein_50 1 2.309803e-03 5.699630e-06 ; 0.367603 2.340148e-01 9.682772e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 386 @@ -1647,14 +2087,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_4 CB_GB_1_Protein_51 1 8.061320e-03 7.488893e-05 ; 0.458496 2.169375e-01 5.537584e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 390 N_GB_1_Protein_4 OG1_GB_1_Protein_51 1 1.147519e-03 3.218712e-06 ; 0.375538 1.022769e-01 1.299924e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 28 391 N_GB_1_Protein_4 CG2_GB_1_Protein_51 1 3.157023e-03 2.043456e-05 ; 0.431699 1.219355e-01 2.473316e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 28 392 - N_GB_1_Protein_4 C_GB_1_Protein_51 1 0.000000e+00 2.016243e-06 ; 0.335258 -2.016243e-06 3.431000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 393 - N_GB_1_Protein_4 N_GB_1_Protein_52 1 0.000000e+00 8.763422e-07 ; 0.312768 -8.763422e-07 4.534175e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 28 395 - N_GB_1_Protein_4 CA_GB_1_Protein_52 1 0.000000e+00 1.231895e-05 ; 0.389835 -1.231895e-05 3.707500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 28 396 N_GB_1_Protein_4 CD1_GB_1_Protein_52 1 2.967549e-03 1.406579e-05 ; 0.409853 1.565207e-01 7.669338e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 28 399 CA_GB_1_Protein_4 CE_GB_1_Protein_4 1 0.000000e+00 5.833468e-05 ; 0.443773 -5.833468e-05 9.999867e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 33 CA_GB_1_Protein_4 NZ_GB_1_Protein_4 1 0.000000e+00 4.155797e-05 ; 0.431408 -4.155797e-05 1.055656e-01 6.160441e-01 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 29 34 CA_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 3.723433e-05 ; 0.427476 -3.723433e-05 9.999975e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 39 CA_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 6.575844e-04 ; 0.543037 -6.575844e-04 9.775486e-01 9.968094e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 40 + CA_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 2.904611e-05 ; 0.418720 -2.904611e-05 0.000000e+00 2.151076e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 41 + CA_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 2.879317e-05 ; 0.418415 -2.879317e-05 0.000000e+00 4.945812e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 42 CA_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 1.215884e-05 ; 0.389411 -1.215884e-05 9.999877e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 43 CA_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 7.662768e-06 ; 0.374713 -7.662768e-06 9.355425e-01 7.432700e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 29 44 CA_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 2.401047e-05 ; 0.412129 -2.401047e-05 5.094992e-01 4.557369e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 29 45 @@ -1663,9 +2102,16 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_4 CG1_GB_1_Protein_6 1 0.000000e+00 7.601100e-05 ; 0.453670 -7.601100e-05 3.742605e-01 1.615884e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 48 CA_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 1.676309e-05 ; 0.399972 -1.676309e-05 1.170420e-03 6.819142e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 49 CA_GB_1_Protein_4 CD_GB_1_Protein_6 1 0.000000e+00 3.345731e-05 ; 0.423683 -3.345731e-05 5.021475e-02 4.905940e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 50 + CA_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 7.443818e-06 ; 0.373809 -7.443818e-06 0.000000e+00 1.720479e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 51 + CA_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 3.075462e-06 ; 0.347264 -3.075462e-06 0.000000e+00 2.609116e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 29 52 + CA_GB_1_Protein_4 N_GB_1_Protein_7 1 0.000000e+00 8.381483e-06 ; 0.377523 -8.381483e-06 0.000000e+00 1.037635e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 29 53 + CA_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 2.950035e-05 ; 0.419262 -2.950035e-05 0.000000e+00 4.920590e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 54 + CA_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 4.047369e-05 ; 0.430458 -4.047369e-05 0.000000e+00 3.711485e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 55 + CA_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 3.597569e-05 ; 0.426253 -3.597569e-05 0.000000e+00 8.628565e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 56 + CA_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 3.004116e-05 ; 0.419897 -3.004116e-05 0.000000e+00 3.525758e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 57 + CA_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 1.298740e-05 ; 0.391556 -1.298740e-05 0.000000e+00 5.653345e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 29 58 + CA_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 4.536479e-06 ; 0.358696 -4.536479e-06 0.000000e+00 9.298775e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 29 60 CA_GB_1_Protein_4 CG_GB_1_Protein_15 1 1.256327e-02 2.472234e-04 ; 0.519594 1.596085e-01 8.484720e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 113 - CA_GB_1_Protein_4 OE1_GB_1_Protein_15 1 0.000000e+00 3.649288e-06 ; 0.352250 -3.649288e-06 2.373325e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 29 115 - CA_GB_1_Protein_4 OE2_GB_1_Protein_15 1 0.000000e+00 4.451972e-06 ; 0.358134 -4.451972e-06 3.785250e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 29 116 CA_GB_1_Protein_4 N_GB_1_Protein_16 1 3.701257e-03 4.331353e-05 ; 0.476481 7.907059e-02 6.083337e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 29 119 CA_GB_1_Protein_4 CA_GB_1_Protein_16 1 2.015974e-02 4.325736e-04 ; 0.527144 2.348821e-01 9.961499e-01 6.705250e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 120 CA_GB_1_Protein_4 CB_GB_1_Protein_16 1 1.607399e-02 5.353240e-04 ; 0.567217 1.206620e-01 2.372370e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 121 @@ -1699,13 +2145,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_4 N_GB_1_Protein_52 1 7.149139e-03 5.442968e-05 ; 0.443537 2.347533e-01 9.919613e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 29 395 CA_GB_1_Protein_4 CA_GB_1_Protein_52 1 2.286704e-02 5.568837e-04 ; 0.538384 2.347445e-01 9.916740e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 29 396 CA_GB_1_Protein_4 CB_GB_1_Protein_52 1 1.850918e-02 3.933465e-04 ; 0.526298 2.177405e-01 5.685020e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 29 397 - CA_GB_1_Protein_4 CG_GB_1_Protein_52 1 0.000000e+00 1.466177e-05 ; 0.395533 -1.466177e-05 1.772475e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 398 CA_GB_1_Protein_4 CD1_GB_1_Protein_52 1 1.061815e-02 1.297220e-04 ; 0.479911 2.172822e-01 5.600397e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 399 CA_GB_1_Protein_4 CE1_GB_1_Protein_52 1 5.517218e-03 7.966179e-05 ; 0.493463 9.552788e-02 1.042343e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 401 - CA_GB_1_Protein_4 C_GB_1_Protein_52 1 0.000000e+00 1.682355e-05 ; 0.400092 -1.682355e-05 4.959750e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 29 404 CB_GB_1_Protein_4 NZ_GB_1_Protein_4 1 0.000000e+00 1.179252e-05 ; 0.388419 -1.179252e-05 9.993216e-01 9.989696e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 30 34 CB_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 2.357744e-05 ; 0.411505 -2.357744e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 38 CB_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 3.897314e-05 ; 0.429105 -3.897314e-05 4.046896e-01 5.104514e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 39 + CB_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 3.568197e-05 ; 0.425962 -3.568197e-05 0.000000e+00 2.684379e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 40 + CB_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 1.221266e-05 ; 0.389554 -1.221266e-05 0.000000e+00 2.660340e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 41 + CB_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 1.208489e-05 ; 0.389213 -1.208489e-05 0.000000e+00 4.991434e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 42 CB_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 5.597407e-06 ; 0.365033 -5.597407e-06 9.960888e-01 6.251342e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 43 CB_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 5.965340e-06 ; 0.366975 -5.965340e-06 2.434634e-01 2.784998e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 44 CB_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 2.066564e-05 ; 0.407009 -2.066564e-05 3.139530e-02 7.477053e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 30 45 @@ -1714,10 +2161,23 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_4 CG1_GB_1_Protein_6 1 0.000000e+00 5.089857e-05 ; 0.438758 -5.089857e-05 7.225717e-01 9.538506e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 48 CB_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 1.168660e-05 ; 0.388127 -1.168660e-05 4.107177e-03 4.289068e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 49 CB_GB_1_Protein_4 CD_GB_1_Protein_6 1 0.000000e+00 2.079039e-05 ; 0.407213 -2.079039e-05 2.478364e-01 5.075157e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 50 + CB_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 4.353949e-06 ; 0.357471 -4.353949e-06 0.000000e+00 2.048446e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 51 + CB_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 4.540074e-06 ; 0.358720 -4.540074e-06 0.000000e+00 3.090647e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 52 + CB_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 1.568940e-05 ; 0.397772 -1.568940e-05 0.000000e+00 9.026385e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 54 + CB_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 1.984597e-05 ; 0.405639 -1.984597e-05 0.000000e+00 4.109285e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 55 + CB_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 1.851750e-05 ; 0.403303 -1.851750e-05 0.000000e+00 1.024295e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 56 + CB_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 7.783732e-06 ; 0.375202 -7.783732e-06 0.000000e+00 5.794072e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 57 + CB_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 8.982877e-06 ; 0.379709 -8.982877e-06 0.000000e+00 7.995215e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 58 + CB_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 2.213376e-06 ; 0.337874 -2.213376e-06 0.000000e+00 9.729175e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 60 + CB_GB_1_Protein_4 CB_GB_1_Protein_8 1 0.000000e+00 1.625016e-05 ; 0.398937 -1.625016e-05 0.000000e+00 6.854500e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 63 + CB_GB_1_Protein_4 CG_GB_1_Protein_8 1 0.000000e+00 6.772109e-06 ; 0.370875 -6.772109e-06 0.000000e+00 7.789425e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 64 + CB_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 2.162015e-06 ; 0.337213 -2.162015e-06 0.000000e+00 7.998000e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 65 + CB_GB_1_Protein_4 ND2_GB_1_Protein_8 1 0.000000e+00 7.535892e-06 ; 0.374192 -7.535892e-06 0.000000e+00 1.977192e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 30 66 + CB_GB_1_Protein_4 CA_GB_1_Protein_9 1 0.000000e+00 1.659779e-05 ; 0.399642 -1.659779e-05 0.000000e+00 8.150225e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 70 + CB_GB_1_Protein_4 NZ_GB_1_Protein_10 1 0.000000e+00 6.920360e-06 ; 0.371544 -6.920360e-06 0.000000e+00 9.361950e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 30 79 CB_GB_1_Protein_4 CB_GB_1_Protein_15 1 6.525932e-03 9.543930e-05 ; 0.494516 1.115573e-01 1.761159e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 112 CB_GB_1_Protein_4 CG_GB_1_Protein_15 1 7.831235e-03 8.052801e-05 ; 0.466322 1.903942e-01 2.323389e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 30 113 CB_GB_1_Protein_4 CD_GB_1_Protein_15 1 2.832374e-03 1.821683e-05 ; 0.431241 1.100952e-01 1.678890e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 114 - CB_GB_1_Protein_4 N_GB_1_Protein_16 1 0.000000e+00 3.726556e-06 ; 0.352865 -3.726556e-06 4.117600e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 30 119 CB_GB_1_Protein_4 CA_GB_1_Protein_16 1 1.615507e-02 3.565711e-04 ; 0.529630 1.829833e-01 1.823094e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 120 CB_GB_1_Protein_4 C_GB_1_Protein_16 1 7.123128e-03 5.680525e-05 ; 0.446978 2.233022e-01 6.819728e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 124 CB_GB_1_Protein_4 O_GB_1_Protein_16 1 1.924131e-03 3.952399e-06 ; 0.356537 2.341794e-01 9.735071e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 125 @@ -1726,8 +2186,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_4 CB_GB_1_Protein_17 1 7.192292e-03 5.507044e-05 ; 0.443958 2.348313e-01 9.944957e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 128 CB_GB_1_Protein_4 OG1_GB_1_Protein_17 1 1.191647e-03 2.223768e-06 ; 0.350879 1.596415e-01 8.493890e-02 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 30 129 CB_GB_1_Protein_4 CG2_GB_1_Protein_17 1 2.121834e-03 4.823581e-06 ; 0.362613 2.333423e-01 9.472014e-01 2.001125e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 30 130 - CB_GB_1_Protein_4 N_GB_1_Protein_18 1 0.000000e+00 5.711167e-06 ; 0.365646 -5.711167e-06 6.482500e-06 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 30 133 - CB_GB_1_Protein_4 CE1_GB_1_Protein_30 1 0.000000e+00 9.960628e-06 ; 0.382993 -9.960628e-06 5.602500e-06 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 222 CB_GB_1_Protein_4 CE2_GB_1_Protein_30 1 4.302870e-03 4.659288e-05 ; 0.470356 9.934293e-02 1.180932e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 223 CB_GB_1_Protein_4 CZ_GB_1_Protein_30 1 6.825763e-03 6.863366e-05 ; 0.464584 1.697091e-01 1.180795e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 224 CB_GB_1_Protein_4 O_GB_1_Protein_49 1 2.413257e-03 1.136858e-05 ; 0.409434 1.280681e-01 3.022930e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 378 @@ -1743,12 +2201,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_4 C_GB_1_Protein_51 1 7.545828e-03 7.389665e-05 ; 0.462544 1.926323e-01 2.499924e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 30 393 CB_GB_1_Protein_4 N_GB_1_Protein_52 1 5.089289e-03 3.862025e-05 ; 0.443295 1.676637e-01 1.104353e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 30 395 CB_GB_1_Protein_4 CA_GB_1_Protein_52 1 1.204158e-02 2.896927e-04 ; 0.537290 1.251323e-01 2.746049e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 30 396 - CB_GB_1_Protein_4 O_GB_1_Protein_52 1 0.000000e+00 2.497678e-06 ; 0.341294 -2.497678e-06 7.276000e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 30 405 CG_GB_1_Protein_4 O_GB_1_Protein_4 1 0.000000e+00 9.282460e-06 ; 0.380749 -9.282460e-06 9.986371e-01 9.656143e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 36 CG_GB_1_Protein_4 N_GB_1_Protein_5 1 0.000000e+00 1.439945e-06 ; 0.325983 -1.439945e-06 1.000000e+00 9.924445e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 31 37 CG_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 6.869029e-06 ; 0.371314 -6.869029e-06 9.960322e-01 8.246270e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 38 CG_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 4.182590e-05 ; 0.431639 -4.182590e-05 7.151249e-01 1.657638e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 39 - CG_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 5.175788e-05 ; 0.439371 -5.175788e-05 3.169250e-05 1.022768e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 40 + CG_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 4.071155e-05 ; 0.430669 -4.071155e-05 3.169250e-05 1.022768e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 40 + CG_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 1.581048e-05 ; 0.398027 -1.581048e-05 0.000000e+00 1.998315e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 41 + CG_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 1.456144e-05 ; 0.395306 -1.456144e-05 0.000000e+00 3.061223e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 42 CG_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 1.660152e-06 ; 0.329872 -1.660152e-06 9.490704e-01 2.737814e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 43 CG_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 2.664348e-06 ; 0.343136 -2.664348e-06 9.285108e-01 1.943679e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 44 CG_GB_1_Protein_4 N_GB_1_Protein_6 1 1.770764e-03 8.609145e-06 ; 0.411592 9.105451e-02 7.859624e-01 3.994460e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 31 45 @@ -1757,6 +2216,22 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_4 CG1_GB_1_Protein_6 1 9.466705e-04 2.778495e-06 ; 0.378386 8.063582e-02 9.372831e-01 6.698590e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 48 CG_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 5.931486e-06 ; 0.366801 -5.931486e-06 1.087249e-02 3.615448e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 49 CG_GB_1_Protein_4 CD_GB_1_Protein_6 1 1.167555e-03 3.787560e-06 ; 0.384752 8.997776e-02 8.544307e-01 4.498155e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 50 + CG_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 3.376964e-06 ; 0.349981 -3.376964e-06 0.000000e+00 5.941290e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 51 + CG_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 3.458674e-06 ; 0.350678 -3.458674e-06 0.000000e+00 1.474627e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 52 + CG_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 4.060998e-05 ; 0.430579 -4.060998e-05 0.000000e+00 3.835782e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 54 + CG_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 1.794000e-05 ; 0.402240 -1.794000e-05 0.000000e+00 1.590362e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 55 + CG_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 1.594382e-05 ; 0.398305 -1.594382e-05 0.000000e+00 8.194135e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 56 + CG_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 1.494354e-05 ; 0.396160 -1.494354e-05 0.000000e+00 4.497897e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 57 + CG_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 6.860960e-06 ; 0.371278 -6.860960e-06 0.000000e+00 5.790372e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 58 + CG_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 2.162062e-06 ; 0.337214 -2.162062e-06 0.000000e+00 7.999450e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 60 + CG_GB_1_Protein_4 CA_GB_1_Protein_8 1 0.000000e+00 3.568059e-05 ; 0.425961 -3.568059e-05 0.000000e+00 1.165232e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 62 + CG_GB_1_Protein_4 CB_GB_1_Protein_8 1 0.000000e+00 1.642534e-05 ; 0.399294 -1.642534e-05 0.000000e+00 7.479450e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 63 + CG_GB_1_Protein_4 CG_GB_1_Protein_8 1 0.000000e+00 6.545729e-06 ; 0.369825 -6.545729e-06 0.000000e+00 5.917650e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 64 + CG_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 2.145581e-06 ; 0.336999 -2.145581e-06 0.000000e+00 7.511975e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 65 + CG_GB_1_Protein_4 ND2_GB_1_Protein_8 1 0.000000e+00 7.500980e-06 ; 0.374047 -7.500980e-06 0.000000e+00 1.895105e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 31 66 + CG_GB_1_Protein_4 CA_GB_1_Protein_9 1 0.000000e+00 1.732213e-05 ; 0.401067 -1.732213e-05 0.000000e+00 1.169090e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 70 + CG_GB_1_Protein_4 CE_GB_1_Protein_10 1 0.000000e+00 1.643058e-05 ; 0.399305 -1.643058e-05 0.000000e+00 7.498975e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 78 + CG_GB_1_Protein_4 NZ_GB_1_Protein_10 1 0.000000e+00 6.666191e-06 ; 0.370388 -6.666191e-06 0.000000e+00 6.875375e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 31 79 CG_GB_1_Protein_4 CA_GB_1_Protein_15 1 1.325417e-02 1.960964e-04 ; 0.495472 2.239627e-01 6.968710e-01 7.375500e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 111 CG_GB_1_Protein_4 CB_GB_1_Protein_15 1 5.489981e-03 3.366192e-05 ; 0.427820 2.238426e-01 6.941387e-01 2.000675e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 112 CG_GB_1_Protein_4 CG_GB_1_Protein_15 1 2.570755e-03 7.337547e-06 ; 0.376630 2.251700e-01 7.249517e-01 2.000400e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 113 @@ -1764,7 +2239,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_4 OE1_GB_1_Protein_15 1 1.944169e-03 5.150790e-06 ; 0.371983 1.834570e-01 1.851570e-01 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 31 115 CG_GB_1_Protein_4 OE2_GB_1_Protein_15 1 1.668444e-03 3.758573e-06 ; 0.362064 1.851570e-01 1.957487e-01 2.000900e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 31 116 CG_GB_1_Protein_4 C_GB_1_Protein_15 1 5.632636e-03 4.957598e-05 ; 0.454388 1.599897e-01 8.591219e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 117 - CG_GB_1_Protein_4 O_GB_1_Protein_15 1 0.000000e+00 2.383876e-06 ; 0.339970 -2.383876e-06 1.123150e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 118 CG_GB_1_Protein_4 N_GB_1_Protein_16 1 4.408927e-03 2.294028e-05 ; 0.416272 2.118396e-01 4.686786e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 31 119 CG_GB_1_Protein_4 CA_GB_1_Protein_16 1 1.095880e-02 1.301796e-04 ; 0.477672 2.306336e-01 8.668644e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 120 CG_GB_1_Protein_4 CB_GB_1_Protein_16 1 9.414914e-03 2.240159e-04 ; 0.536303 9.892226e-02 1.164788e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 121 @@ -1775,14 +2249,10 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_4 CB_GB_1_Protein_17 1 7.133278e-03 5.428340e-05 ; 0.443503 2.343426e-01 9.787199e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 128 CG_GB_1_Protein_4 OG1_GB_1_Protein_17 1 7.750908e-04 9.421125e-07 ; 0.326682 1.594199e-01 8.432514e-02 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 31 129 CG_GB_1_Protein_4 CG2_GB_1_Protein_17 1 1.784897e-03 3.414732e-06 ; 0.352336 2.332435e-01 9.441457e-01 2.287875e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 130 - CG_GB_1_Protein_4 N_GB_1_Protein_18 1 0.000000e+00 4.896236e-06 ; 0.360984 -4.896236e-06 3.565000e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 31 133 - CG_GB_1_Protein_4 CZ_GB_1_Protein_30 1 0.000000e+00 7.220971e-06 ; 0.372863 -7.220971e-06 1.558950e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 224 CG_GB_1_Protein_4 CB_GB_1_Protein_49 1 6.165237e-03 1.335283e-04 ; 0.527964 7.116499e-02 4.696757e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 374 - CG_GB_1_Protein_4 CG2_GB_1_Protein_49 1 0.000000e+00 1.691830e-05 ; 0.400279 -1.691830e-05 1.246000e-05 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 376 CG_GB_1_Protein_4 O_GB_1_Protein_49 1 1.386916e-03 4.205990e-06 ; 0.380455 1.143332e-01 1.928619e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 378 CG_GB_1_Protein_4 CA_GB_1_Protein_50 1 8.202046e-03 1.364112e-04 ; 0.505229 1.232918e-01 2.585559e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 31 380 CG_GB_1_Protein_4 CB_GB_1_Protein_50 1 4.578588e-03 5.201355e-05 ; 0.474130 1.007596e-01 1.236965e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 381 - CG_GB_1_Protein_4 CG_GB_1_Protein_50 1 0.000000e+00 2.250597e-05 ; 0.409913 -2.250597e-05 1.354750e-05 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 31 382 CG_GB_1_Protein_4 C_GB_1_Protein_50 1 2.937190e-03 1.622003e-05 ; 0.420423 1.329696e-01 3.548807e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 386 CG_GB_1_Protein_4 O_GB_1_Protein_50 1 7.259419e-04 9.294733e-07 ; 0.329526 1.417447e-01 4.729130e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 387 CG_GB_1_Protein_4 N_GB_1_Protein_51 1 2.217244e-03 1.299246e-05 ; 0.424600 9.459663e-02 1.011060e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 31 388 @@ -1791,12 +2261,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_4 OG1_GB_1_Protein_51 1 2.278166e-03 5.787297e-06 ; 0.369387 2.241997e-01 7.022978e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 31 391 CG_GB_1_Protein_4 CG2_GB_1_Protein_51 1 2.703067e-03 7.798790e-06 ; 0.377307 2.342212e-01 9.748401e-01 2.001075e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 31 392 CG_GB_1_Protein_4 C_GB_1_Protein_51 1 2.697629e-03 2.384716e-05 ; 0.454718 7.629003e-02 5.554287e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 31 393 - CG_GB_1_Protein_4 O_GB_1_Protein_52 1 0.000000e+00 2.133197e-06 ; 0.336837 -2.133197e-06 2.922525e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 31 405 CD_GB_1_Protein_4 C_GB_1_Protein_4 1 0.000000e+00 1.000817e-05 ; 0.383145 -1.000817e-05 9.997968e-01 9.949162e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 35 CD_GB_1_Protein_4 O_GB_1_Protein_4 1 0.000000e+00 2.527925e-05 ; 0.413902 -2.527925e-05 9.925790e-02 2.671561e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 36 CD_GB_1_Protein_4 N_GB_1_Protein_5 1 0.000000e+00 8.031255e-06 ; 0.376183 -8.031255e-06 9.009552e-01 3.308911e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 32 37 CD_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 3.172622e-05 ; 0.421811 -3.172622e-05 9.305738e-01 2.768858e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 38 CD_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 7.482726e-05 ; 0.453077 -7.482726e-05 4.792330e-03 2.480224e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 39 + CD_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 2.620662e-05 ; 0.415146 -2.620662e-05 0.000000e+00 4.130053e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 40 + CD_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 8.252874e-06 ; 0.377037 -8.252874e-06 0.000000e+00 9.237987e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 41 + CD_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 7.455559e-06 ; 0.373858 -7.455559e-06 0.000000e+00 1.379252e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 42 CD_GB_1_Protein_4 C_GB_1_Protein_5 1 1.977642e-03 1.235668e-05 ; 0.429166 7.912858e-02 5.655248e-01 4.246031e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 43 CD_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 2.003292e-06 ; 0.335078 -2.003292e-06 2.802562e-01 6.417672e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 44 CD_GB_1_Protein_4 N_GB_1_Protein_6 1 1.739062e-03 1.007323e-05 ; 0.423782 7.505871e-02 4.926997e-02 4.226192e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 32 45 @@ -1805,6 +2277,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_4 CG1_GB_1_Protein_6 1 8.584145e-04 1.979772e-06 ; 0.363485 9.305053e-02 9.304222e-01 4.429673e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 48 CD_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 2.580120e-06 ; 0.342218 -2.580120e-06 1.218342e-02 2.431018e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 49 CD_GB_1_Protein_4 CD_GB_1_Protein_6 1 8.787603e-04 2.006484e-06 ; 0.362878 9.621554e-02 9.004549e-01 3.865242e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 50 + CD_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 7.949937e-06 ; 0.375864 -7.949937e-06 0.000000e+00 3.254625e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 51 + CD_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 2.873252e-06 ; 0.345301 -2.873252e-06 0.000000e+00 1.305844e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 52 + CD_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 4.074283e-05 ; 0.430696 -4.074283e-05 0.000000e+00 3.960955e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 54 + CD_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 1.862095e-05 ; 0.403491 -1.862095e-05 0.000000e+00 2.232492e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 55 + CD_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 1.894529e-05 ; 0.404072 -1.894529e-05 0.000000e+00 1.143508e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 56 + CD_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 9.967713e-06 ; 0.383015 -9.967713e-06 0.000000e+00 8.193887e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 57 + CD_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 7.562973e-06 ; 0.374304 -7.562973e-06 0.000000e+00 8.495672e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 58 + CD_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 2.022625e-06 ; 0.335346 -2.022625e-06 0.000000e+00 4.699400e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 60 + CD_GB_1_Protein_4 CA_GB_1_Protein_8 1 0.000000e+00 3.787599e-05 ; 0.428085 -3.787599e-05 0.000000e+00 1.980912e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 62 + CD_GB_1_Protein_4 CB_GB_1_Protein_8 1 0.000000e+00 1.856004e-05 ; 0.403381 -1.856004e-05 0.000000e+00 2.165775e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 63 + CD_GB_1_Protein_4 CG_GB_1_Protein_8 1 0.000000e+00 7.785646e-06 ; 0.375210 -7.785646e-06 0.000000e+00 2.666125e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 64 + CD_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 2.487068e-06 ; 0.341172 -2.487068e-06 0.000000e+00 2.763912e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 65 + CD_GB_1_Protein_4 ND2_GB_1_Protein_8 1 0.000000e+00 8.102332e-06 ; 0.376459 -8.102332e-06 0.000000e+00 3.934020e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 32 66 + CD_GB_1_Protein_4 C_GB_1_Protein_8 1 0.000000e+00 6.741496e-06 ; 0.370735 -6.741496e-06 0.000000e+00 7.505250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 67 + CD_GB_1_Protein_4 O_GB_1_Protein_8 1 0.000000e+00 2.091239e-06 ; 0.336279 -2.091239e-06 0.000000e+00 6.105500e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 68 + CD_GB_1_Protein_4 CA_GB_1_Protein_9 1 0.000000e+00 1.806019e-05 ; 0.402464 -1.806019e-05 0.000000e+00 1.688472e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 70 + CD_GB_1_Protein_4 C_GB_1_Protein_9 1 0.000000e+00 6.352411e-06 ; 0.368902 -6.352411e-06 0.000000e+00 4.679775e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 71 + CD_GB_1_Protein_4 O_GB_1_Protein_9 1 0.000000e+00 2.158866e-06 ; 0.337172 -2.158866e-06 0.000000e+00 7.902500e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 72 + CD_GB_1_Protein_4 CG_GB_1_Protein_10 1 0.000000e+00 1.580555e-05 ; 0.398016 -1.580555e-05 0.000000e+00 5.492950e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 76 + CD_GB_1_Protein_4 NZ_GB_1_Protein_10 1 0.000000e+00 7.110454e-06 ; 0.372384 -7.110454e-06 0.000000e+00 1.179337e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 32 79 + CD_GB_1_Protein_4 CB_GB_1_Protein_11 1 0.000000e+00 3.420956e-05 ; 0.424469 -3.420956e-05 0.000000e+00 8.165775e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 84 + CD_GB_1_Protein_4 CG2_GB_1_Protein_11 1 0.000000e+00 1.257129e-05 ; 0.390495 -1.257129e-05 0.000000e+00 9.232400e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 86 CD_GB_1_Protein_4 CA_GB_1_Protein_15 1 1.229525e-02 1.823767e-04 ; 0.495684 2.072267e-01 4.030168e-01 1.826100e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 111 CD_GB_1_Protein_4 CB_GB_1_Protein_15 1 4.175401e-03 1.941723e-05 ; 0.408553 2.244652e-01 7.084253e-01 4.216250e-05 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 112 CD_GB_1_Protein_4 CG_GB_1_Protein_15 1 2.070334e-03 4.677717e-06 ; 0.362242 2.290799e-01 8.238951e-01 2.000900e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 32 113 @@ -1821,10 +2315,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_4 CB_GB_1_Protein_17 1 8.267155e-03 7.721032e-05 ; 0.458902 2.212976e-01 6.386758e-01 3.289125e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 128 CD_GB_1_Protein_4 OG1_GB_1_Protein_17 1 6.511669e-04 6.817123e-07 ; 0.318653 1.554975e-01 7.416832e-02 1.862500e-06 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 32 129 CD_GB_1_Protein_4 CG2_GB_1_Protein_17 1 2.253729e-03 5.473616e-06 ; 0.366631 2.319898e-01 9.061991e-01 1.997350e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 130 - CD_GB_1_Protein_4 C_GB_1_Protein_17 1 0.000000e+00 7.103492e-06 ; 0.372354 -7.103492e-06 1.797925e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 131 CD_GB_1_Protein_4 CA_GB_1_Protein_49 1 6.307927e-03 1.025771e-04 ; 0.503339 9.697568e-02 1.092911e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 373 CD_GB_1_Protein_4 CB_GB_1_Protein_49 1 6.525073e-03 8.716659e-05 ; 0.487110 1.221127e-01 2.487697e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 374 - CD_GB_1_Protein_4 OG1_GB_1_Protein_49 1 0.000000e+00 2.856231e-06 ; 0.345130 -2.856231e-06 3.743225e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 32 375 CD_GB_1_Protein_4 C_GB_1_Protein_49 1 1.989021e-03 1.001888e-05 ; 0.414028 9.871871e-02 1.157056e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 32 377 CD_GB_1_Protein_4 O_GB_1_Protein_49 1 4.474898e-04 3.990892e-07 ; 0.310252 1.254401e-01 2.773847e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 378 CD_GB_1_Protein_4 CA_GB_1_Protein_50 1 4.511733e-03 4.827664e-05 ; 0.469424 1.054119e-01 1.440355e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 380 @@ -1835,12 +2327,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_4 CB_GB_1_Protein_51 1 7.347493e-03 5.827152e-05 ; 0.446567 2.316126e-01 8.950808e-01 3.172000e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 32 390 CD_GB_1_Protein_4 OG1_GB_1_Protein_51 1 1.647673e-03 3.029476e-06 ; 0.350012 2.240344e-01 6.985087e-01 5.452000e-05 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 32 391 CD_GB_1_Protein_4 CG2_GB_1_Protein_51 1 2.961615e-03 9.444627e-06 ; 0.383657 2.321734e-01 9.116577e-01 1.998575e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 32 392 - CD_GB_1_Protein_4 O_GB_1_Protein_52 1 0.000000e+00 3.737443e-06 ; 0.352951 -3.737443e-06 6.425000e-07 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 32 405 CE_GB_1_Protein_4 C_GB_1_Protein_4 1 0.000000e+00 1.019592e-05 ; 0.383739 -1.019592e-05 3.357240e-01 3.357025e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 35 CE_GB_1_Protein_4 O_GB_1_Protein_4 1 0.000000e+00 1.217863e-06 ; 0.321465 -1.217863e-06 4.291440e-03 5.033814e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 36 CE_GB_1_Protein_4 N_GB_1_Protein_5 1 0.000000e+00 5.568512e-06 ; 0.364876 -5.568512e-06 5.096819e-02 5.764716e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 33 37 CE_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 4.076694e-05 ; 0.430717 -4.076694e-05 2.238481e-01 7.595724e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 38 - CE_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 9.832304e-06 ; 0.382579 -9.832304e-06 2.299425e-04 9.346047e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 39 + CE_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 8.450557e-06 ; 0.377781 -8.450557e-06 2.299425e-04 9.346047e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 39 + CE_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 2.560449e-05 ; 0.414343 -2.560449e-05 0.000000e+00 2.554970e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 40 + CE_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 8.171361e-06 ; 0.376725 -8.171361e-06 0.000000e+00 8.761920e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 41 + CE_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 1.490795e-05 ; 0.396082 -1.490795e-05 0.000000e+00 1.031951e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 42 CE_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 8.725955e-06 ; 0.378792 -8.725955e-06 1.606271e-01 2.009451e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 43 CE_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 3.576062e-06 ; 0.351655 -3.576062e-06 1.668309e-01 4.989766e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 44 CE_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 4.275579e-05 ; 0.432430 -4.275579e-05 1.105521e-02 2.502535e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 33 45 @@ -1849,6 +2343,32 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_4 CG1_GB_1_Protein_6 1 9.667290e-04 2.518373e-06 ; 0.370939 9.277468e-02 8.069442e-01 3.876636e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 48 CE_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 4.835027e-06 ; 0.360606 -4.835027e-06 1.873572e-02 2.290167e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 49 CE_GB_1_Protein_4 CD_GB_1_Protein_6 1 8.457908e-04 1.963026e-06 ; 0.363868 9.110452e-02 8.025556e-01 4.072122e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 50 + CE_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 7.846963e-06 ; 0.375455 -7.846963e-06 0.000000e+00 2.872162e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 51 + CE_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 2.094981e-06 ; 0.336330 -2.094981e-06 0.000000e+00 7.432640e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 52 + CE_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 1.392614e-05 ; 0.393839 -1.392614e-05 0.000000e+00 4.940643e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 54 + CE_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 1.982832e-05 ; 0.405609 -1.982832e-05 0.000000e+00 4.073325e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 55 + CE_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 2.392544e-05 ; 0.412007 -2.392544e-05 0.000000e+00 1.795870e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 56 + CE_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 1.058045e-05 ; 0.384924 -1.058045e-05 0.000000e+00 1.349857e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 57 + CE_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 1.170656e-05 ; 0.388182 -1.170656e-05 0.000000e+00 1.077697e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 58 + CE_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 2.202378e-06 ; 0.337734 -2.202378e-06 0.000000e+00 9.329425e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 60 + CE_GB_1_Protein_4 CA_GB_1_Protein_8 1 0.000000e+00 3.778564e-05 ; 0.428000 -3.778564e-05 0.000000e+00 1.938125e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 62 + CE_GB_1_Protein_4 CB_GB_1_Protein_8 1 0.000000e+00 1.828887e-05 ; 0.402886 -1.828887e-05 0.000000e+00 1.892165e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 63 + CE_GB_1_Protein_4 CG_GB_1_Protein_8 1 0.000000e+00 7.898263e-06 ; 0.375659 -7.898263e-06 0.000000e+00 3.056725e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 64 + CE_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 2.452921e-06 ; 0.340780 -2.452921e-06 0.000000e+00 2.426330e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 65 + CE_GB_1_Protein_4 ND2_GB_1_Protein_8 1 0.000000e+00 3.928076e-05 ; 0.429386 -3.928076e-05 0.000000e+00 5.825090e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 33 66 + CE_GB_1_Protein_4 C_GB_1_Protein_8 1 0.000000e+00 6.567572e-06 ; 0.369928 -6.567572e-06 0.000000e+00 6.076675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 67 + CE_GB_1_Protein_4 O_GB_1_Protein_8 1 0.000000e+00 2.228240e-06 ; 0.338062 -2.228240e-06 0.000000e+00 1.029682e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 68 + CE_GB_1_Protein_4 N_GB_1_Protein_9 1 0.000000e+00 3.826192e-06 ; 0.353642 -3.826192e-06 0.000000e+00 6.264175e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 33 69 + CE_GB_1_Protein_4 CA_GB_1_Protein_9 1 0.000000e+00 1.846839e-05 ; 0.403214 -1.846839e-05 0.000000e+00 2.069135e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 70 + CE_GB_1_Protein_4 O_GB_1_Protein_9 1 0.000000e+00 2.136919e-06 ; 0.336886 -2.136919e-06 0.000000e+00 7.267800e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 33 72 + CE_GB_1_Protein_4 CD_GB_1_Protein_10 1 0.000000e+00 1.701043e-05 ; 0.400460 -1.701043e-05 0.000000e+00 1.000983e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 77 + CE_GB_1_Protein_4 CE_GB_1_Protein_10 1 0.000000e+00 1.793078e-05 ; 0.402223 -1.793078e-05 0.000000e+00 1.583077e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 78 + CE_GB_1_Protein_4 NZ_GB_1_Protein_10 1 0.000000e+00 7.546030e-06 ; 0.374234 -7.546030e-06 0.000000e+00 2.001690e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 33 79 + CE_GB_1_Protein_4 CA_GB_1_Protein_11 1 0.000000e+00 3.327757e-05 ; 0.423493 -3.327757e-05 0.000000e+00 6.518775e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 83 + CE_GB_1_Protein_4 CB_GB_1_Protein_11 1 0.000000e+00 3.600245e-05 ; 0.426279 -3.600245e-05 0.000000e+00 1.259500e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 84 + CE_GB_1_Protein_4 OG1_GB_1_Protein_11 1 0.000000e+00 2.881604e-06 ; 0.345385 -2.881604e-06 0.000000e+00 6.000550e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 33 85 + CE_GB_1_Protein_4 CG2_GB_1_Protein_11 1 0.000000e+00 1.336409e-05 ; 0.392490 -1.336409e-05 0.000000e+00 1.567260e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 86 + CE_GB_1_Protein_4 NZ_GB_1_Protein_13 1 0.000000e+00 6.447769e-06 ; 0.369361 -6.447769e-06 0.000000e+00 5.273300e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 33 103 CE_GB_1_Protein_4 CA_GB_1_Protein_15 1 8.207388e-03 8.250513e-05 ; 0.464564 2.041122e-01 3.639688e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 111 CE_GB_1_Protein_4 CB_GB_1_Protein_15 1 2.235258e-03 5.732993e-06 ; 0.369978 2.178783e-01 5.710700e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 112 CE_GB_1_Protein_4 CG_GB_1_Protein_15 1 1.992860e-03 4.293746e-06 ; 0.359385 2.312370e-01 8.841486e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 33 113 @@ -1865,7 +2385,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_4 CB_GB_1_Protein_17 1 8.076806e-03 7.814613e-05 ; 0.461613 2.086949e-01 4.228511e-01 2.552975e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 128 CE_GB_1_Protein_4 OG1_GB_1_Protein_17 1 6.290785e-04 6.618314e-07 ; 0.318914 1.494866e-01 6.092556e-02 2.000975e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 33 129 CE_GB_1_Protein_4 CG2_GB_1_Protein_17 1 1.839825e-03 3.765023e-06 ; 0.356313 2.247632e-01 7.153673e-01 2.000875e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 130 - CE_GB_1_Protein_4 C_GB_1_Protein_17 1 0.000000e+00 9.376363e-06 ; 0.381068 -9.376363e-06 1.138750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 33 131 CE_GB_1_Protein_4 CA_GB_1_Protein_49 1 6.253208e-03 7.975353e-05 ; 0.483364 1.225733e-01 2.525478e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 373 CE_GB_1_Protein_4 CB_GB_1_Protein_49 1 7.252693e-03 8.037019e-05 ; 0.472171 1.636227e-01 9.675697e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 374 CE_GB_1_Protein_4 CG2_GB_1_Protein_49 1 3.082674e-03 2.905528e-05 ; 0.459603 8.176549e-02 6.644130e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 376 @@ -1880,15 +2399,50 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_4 CB_GB_1_Protein_51 1 4.540810e-03 2.402827e-05 ; 0.417444 2.145282e-01 5.117782e-01 1.941750e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 33 390 CE_GB_1_Protein_4 OG1_GB_1_Protein_51 1 6.734272e-04 5.495955e-07 ; 0.305698 2.062900e-01 3.908519e-01 1.938500e-05 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 33 391 CE_GB_1_Protein_4 CG2_GB_1_Protein_51 1 2.041983e-03 4.799503e-06 ; 0.364634 2.171941e-01 5.584281e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 33 392 - NZ_GB_1_Protein_4 C_GB_1_Protein_4 1 0.000000e+00 2.050278e-06 ; 0.335726 -2.050278e-06 2.549325e-04 2.871203e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 35 - NZ_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 1.588673e-05 ; 0.398186 -1.588673e-05 8.290000e-06 2.560146e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 38 - NZ_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 2.208143e-06 ; 0.337807 -2.208143e-06 2.356575e-04 1.712438e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 43 + NZ_GB_1_Protein_4 C_GB_1_Protein_4 1 0.000000e+00 1.852668e-06 ; 0.332902 -1.852668e-06 2.549325e-04 2.871203e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 35 + NZ_GB_1_Protein_4 O_GB_1_Protein_4 1 0.000000e+00 1.027603e-06 ; 0.316946 -1.027603e-06 0.000000e+00 1.391384e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 36 + NZ_GB_1_Protein_4 N_GB_1_Protein_5 1 0.000000e+00 1.008734e-06 ; 0.316457 -1.008734e-06 0.000000e+00 1.213182e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 34 37 + NZ_GB_1_Protein_4 CA_GB_1_Protein_5 1 0.000000e+00 9.081814e-06 ; 0.380056 -9.081814e-06 8.290000e-06 2.560146e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 38 + NZ_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 3.213588e-06 ; 0.348537 -3.213588e-06 0.000000e+00 5.902085e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 39 + NZ_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 1.129981e-05 ; 0.387040 -1.129981e-05 0.000000e+00 1.013139e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 40 + NZ_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 6.081366e-06 ; 0.367564 -6.081366e-06 0.000000e+00 4.169890e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 41 + NZ_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 3.841383e-06 ; 0.353759 -3.841383e-06 0.000000e+00 4.890977e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 42 + NZ_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 1.983977e-06 ; 0.334807 -1.983977e-06 2.356575e-04 1.712438e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 43 NZ_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 1.983923e-06 ; 0.334806 -1.983923e-06 1.740552e-03 2.884229e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 44 + NZ_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 1.828294e-06 ; 0.332535 -1.828294e-06 0.000000e+00 2.351152e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 34 45 NZ_GB_1_Protein_4 CA_GB_1_Protein_6 1 0.000000e+00 1.031083e-05 ; 0.384097 -1.031083e-05 8.870950e-04 2.071903e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 46 NZ_GB_1_Protein_4 CB_GB_1_Protein_6 1 0.000000e+00 1.728189e-05 ; 0.400989 -1.728189e-05 1.276715e-02 1.707055e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 47 NZ_GB_1_Protein_4 CG1_GB_1_Protein_6 1 1.860590e-03 9.714907e-06 ; 0.416516 8.908465e-02 3.958085e-01 2.145529e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 48 NZ_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 1.485295e-05 ; 0.395960 -1.485295e-05 5.945737e-03 1.258386e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 49 NZ_GB_1_Protein_4 CD_GB_1_Protein_6 1 1.208286e-03 3.783338e-06 ; 0.382488 9.647273e-02 5.180794e-01 2.205242e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 50 + NZ_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 2.836079e-06 ; 0.344926 -2.836079e-06 0.000000e+00 9.277325e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 51 + NZ_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 1.034077e-06 ; 0.317112 -1.034077e-06 0.000000e+00 3.154455e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 52 + NZ_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 1.679359e-05 ; 0.400033 -1.679359e-05 0.000000e+00 4.167430e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 54 + NZ_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 7.885449e-06 ; 0.375609 -7.885449e-06 0.000000e+00 3.022972e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 55 + NZ_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 1.657943e-05 ; 0.399605 -1.657943e-05 0.000000e+00 1.266531e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 56 + NZ_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 5.297764e-06 ; 0.363363 -5.297764e-06 0.000000e+00 1.100688e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 57 + NZ_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 1.614835e-05 ; 0.398729 -1.614835e-05 0.000000e+00 8.186925e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 58 + NZ_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 9.035581e-07 ; 0.313567 -9.035581e-07 0.000000e+00 9.366900e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 60 + NZ_GB_1_Protein_4 CA_GB_1_Protein_8 1 0.000000e+00 1.424605e-05 ; 0.394586 -1.424605e-05 0.000000e+00 9.284150e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 62 + NZ_GB_1_Protein_4 CB_GB_1_Protein_8 1 0.000000e+00 6.971691e-06 ; 0.371773 -6.971691e-06 0.000000e+00 9.964200e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 63 + NZ_GB_1_Protein_4 CG_GB_1_Protein_8 1 0.000000e+00 2.885490e-06 ; 0.345423 -2.885490e-06 0.000000e+00 1.073872e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 64 + NZ_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 1.006241e-06 ; 0.316392 -1.006241e-06 0.000000e+00 2.434782e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 65 + NZ_GB_1_Protein_4 ND2_GB_1_Protein_8 1 0.000000e+00 2.832100e-06 ; 0.344886 -2.832100e-06 0.000000e+00 4.531167e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 34 66 + NZ_GB_1_Protein_4 O_GB_1_Protein_8 1 0.000000e+00 8.719827e-07 ; 0.312638 -8.719827e-07 0.000000e+00 6.982700e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 68 + NZ_GB_1_Protein_4 CA_GB_1_Protein_9 1 0.000000e+00 7.498384e-06 ; 0.374036 -7.498384e-06 0.000000e+00 1.889140e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 70 + NZ_GB_1_Protein_4 C_GB_1_Protein_9 1 0.000000e+00 2.836660e-06 ; 0.344932 -2.836660e-06 0.000000e+00 9.293300e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 34 71 + NZ_GB_1_Protein_4 O_GB_1_Protein_9 1 0.000000e+00 9.301867e-07 ; 0.314326 -9.301867e-07 0.000000e+00 1.200002e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 34 72 + NZ_GB_1_Protein_4 CA_GB_1_Protein_10 1 0.000000e+00 1.423075e-05 ; 0.394550 -1.423075e-05 0.000000e+00 9.200825e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 74 + NZ_GB_1_Protein_4 CB_GB_1_Protein_10 1 0.000000e+00 6.636754e-06 ; 0.370251 -6.636754e-06 0.000000e+00 6.633900e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 75 + NZ_GB_1_Protein_4 CG_GB_1_Protein_10 1 0.000000e+00 7.007095e-06 ; 0.371930 -7.007095e-06 0.000000e+00 1.040202e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 76 + NZ_GB_1_Protein_4 CD_GB_1_Protein_10 1 0.000000e+00 6.848352e-06 ; 0.371221 -6.848352e-06 0.000000e+00 8.577950e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 77 + NZ_GB_1_Protein_4 CE_GB_1_Protein_10 1 0.000000e+00 7.057203e-06 ; 0.372151 -7.057203e-06 0.000000e+00 1.105475e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 78 + NZ_GB_1_Protein_4 NZ_GB_1_Protein_10 1 0.000000e+00 3.066577e-06 ; 0.347180 -3.066577e-06 0.000000e+00 1.843382e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 34 79 + NZ_GB_1_Protein_4 CB_GB_1_Protein_11 1 0.000000e+00 1.442110e-05 ; 0.394987 -1.442110e-05 0.000000e+00 1.029323e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 84 + NZ_GB_1_Protein_4 CG2_GB_1_Protein_11 1 0.000000e+00 5.067250e-06 ; 0.362019 -5.067250e-06 0.000000e+00 8.002225e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 86 + NZ_GB_1_Protein_4 CD2_GB_1_Protein_12 1 0.000000e+00 4.890195e-06 ; 0.360947 -4.890195e-06 0.000000e+00 5.998525e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 94 + NZ_GB_1_Protein_4 CE_GB_1_Protein_13 1 0.000000e+00 6.753664e-06 ; 0.370790 -6.753664e-06 0.000000e+00 7.646050e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 102 + NZ_GB_1_Protein_4 NZ_GB_1_Protein_13 1 0.000000e+00 2.687307e-06 ; 0.343381 -2.687307e-06 0.000000e+00 5.994450e-04 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 34 103 NZ_GB_1_Protein_4 CA_GB_1_Protein_15 1 5.940874e-03 6.402400e-05 ; 0.469983 1.378154e-01 4.158571e-02 1.292525e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 34 111 NZ_GB_1_Protein_4 CB_GB_1_Protein_15 1 2.992196e-03 1.111238e-05 ; 0.393522 2.014249e-01 3.333311e-01 0.000000e+00 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 112 NZ_GB_1_Protein_4 CG_GB_1_Protein_15 1 2.602449e-03 7.528727e-06 ; 0.377476 2.248967e-01 7.184979e-01 1.197250e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 34 113 @@ -1916,24 +2470,29 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- NZ_GB_1_Protein_4 CG2_GB_1_Protein_51 1 1.535806e-03 3.408252e-06 ; 0.361160 1.730139e-01 1.315641e-01 1.996825e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 34 392 C_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 1.519514e-04 ; 0.480628 -1.519514e-04 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 40 C_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 5.502588e-05 ; 0.441618 -5.502588e-05 3.502864e-01 4.405848e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 41 + C_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 9.042657e-06 ; 0.379919 -9.042657e-06 0.000000e+00 6.241707e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 42 C_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 5.262479e-06 ; 0.363161 -5.262479e-06 9.992045e-01 9.319687e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 35 44 C_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 1.009082e-05 ; 0.383407 -1.009082e-05 9.998578e-01 9.684612e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 35 45 C_GB_1_Protein_4 CA_GB_1_Protein_6 1 0.000000e+00 3.596109e-05 ; 0.426239 -3.596109e-05 8.345439e-01 8.090059e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 46 C_GB_1_Protein_4 CB_GB_1_Protein_6 1 0.000000e+00 9.188111e-05 ; 0.460895 -9.188111e-05 3.238467e-02 2.978723e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 47 C_GB_1_Protein_4 CG1_GB_1_Protein_6 1 0.000000e+00 2.034192e-05 ; 0.406474 -2.034192e-05 2.821959e-01 2.237517e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 35 48 - C_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 4.844149e-06 ; 0.360663 -4.844149e-06 2.067600e-04 1.021851e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 49 + C_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 4.355856e-06 ; 0.357484 -4.355856e-06 2.067600e-04 1.021851e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 49 C_GB_1_Protein_4 CD_GB_1_Protein_6 1 0.000000e+00 9.969381e-06 ; 0.383021 -9.969381e-06 1.797995e-02 4.891226e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 50 - C_GB_1_Protein_4 CG_GB_1_Protein_15 1 0.000000e+00 6.902414e-06 ; 0.371464 -6.902414e-06 2.295025e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 35 113 + C_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 1.681144e-06 ; 0.330218 -1.681144e-06 0.000000e+00 2.670745e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 51 + C_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 6.986070e-07 ; 0.306916 -6.986070e-07 0.000000e+00 2.283755e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 35 52 + C_GB_1_Protein_4 N_GB_1_Protein_7 1 0.000000e+00 1.674499e-06 ; 0.330109 -1.674499e-06 0.000000e+00 1.068680e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 35 53 + C_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 1.594610e-05 ; 0.398310 -1.594610e-05 0.000000e+00 2.517832e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 54 + C_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 7.437744e-06 ; 0.373783 -7.437744e-06 0.000000e+00 1.747645e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 35 55 + C_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 5.874548e-06 ; 0.366506 -5.874548e-06 0.000000e+00 4.744177e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 56 + C_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 5.228848e-06 ; 0.362967 -5.228848e-06 0.000000e+00 1.036887e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 57 + C_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 6.028157e-06 ; 0.367295 -6.028157e-06 0.000000e+00 3.806515e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 58 + C_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 8.311632e-07 ; 0.311392 -8.311632e-07 0.000000e+00 4.759275e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 35 60 C_GB_1_Protein_4 CA_GB_1_Protein_16 1 8.274394e-03 1.294353e-04 ; 0.500095 1.322390e-01 3.464970e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 120 - C_GB_1_Protein_4 CB_GB_1_Protein_16 1 0.000000e+00 1.693758e-05 ; 0.400317 -1.693758e-05 4.637500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 121 - C_GB_1_Protein_4 CG2_GB_1_Protein_16 1 0.000000e+00 5.349797e-06 ; 0.363659 -5.349797e-06 1.658825e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 123 C_GB_1_Protein_4 C_GB_1_Protein_16 1 5.462208e-03 3.277336e-05 ; 0.426277 2.275912e-01 7.847228e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 124 C_GB_1_Protein_4 O_GB_1_Protein_16 1 1.037301e-03 1.144678e-06 ; 0.321462 2.349990e-01 9.999679e-01 1.997250e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 35 125 C_GB_1_Protein_4 CA_GB_1_Protein_17 1 8.565088e-03 7.809430e-05 ; 0.457068 2.348466e-01 9.949938e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 127 C_GB_1_Protein_4 CB_GB_1_Protein_17 1 9.931953e-03 1.396821e-04 ; 0.491305 1.765504e-01 1.477041e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 128 - C_GB_1_Protein_4 OG1_GB_1_Protein_17 1 0.000000e+00 1.418742e-06 ; 0.325581 -1.418742e-06 7.097250e-05 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 35 129 C_GB_1_Protein_4 CG2_GB_1_Protein_17 1 6.115803e-03 5.282209e-05 ; 0.452961 1.770237e-01 1.500095e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 130 - C_GB_1_Protein_4 CG2_GB_1_Protein_18 1 0.000000e+00 5.289269e-06 ; 0.363315 -5.289269e-06 1.830500e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 35 137 C_GB_1_Protein_4 CG_GB_1_Protein_30 1 2.155115e-03 1.477888e-05 ; 0.435875 7.856687e-02 5.983890e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 219 C_GB_1_Protein_4 CD1_GB_1_Protein_30 1 2.748893e-03 1.783607e-05 ; 0.431874 1.059147e-01 1.464248e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 220 C_GB_1_Protein_4 CD2_GB_1_Protein_30 1 4.099080e-03 1.859600e-05 ; 0.406870 2.258880e-01 7.421852e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 221 @@ -1942,7 +2501,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_4 CZ_GB_1_Protein_30 1 1.192881e-03 1.514195e-06 ; 0.329052 2.349377e-01 9.979627e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 224 C_GB_1_Protein_4 C_GB_1_Protein_50 1 3.832134e-03 2.593430e-05 ; 0.434916 1.415620e-01 4.700954e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 35 386 C_GB_1_Protein_4 O_GB_1_Protein_50 1 2.423577e-03 6.605592e-06 ; 0.373745 2.223012e-01 6.599968e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 35 387 - C_GB_1_Protein_4 N_GB_1_Protein_51 1 0.000000e+00 1.547919e-06 ; 0.327954 -1.547919e-06 3.736225e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 35 388 C_GB_1_Protein_4 CA_GB_1_Protein_51 1 3.065585e-03 9.997684e-06 ; 0.385092 2.349997e-01 9.999905e-01 2.001025e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 389 C_GB_1_Protein_4 CB_GB_1_Protein_51 1 6.452240e-03 4.431464e-05 ; 0.435986 2.348626e-01 9.955144e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 35 390 C_GB_1_Protein_4 OG1_GB_1_Protein_51 1 1.877549e-03 7.791312e-06 ; 0.400870 1.131129e-01 1.853127e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 35 391 @@ -1960,17 +2518,25 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_4 CB_GB_1_Protein_5 1 0.000000e+00 1.679024e-05 ; 0.400026 -1.679024e-05 9.999958e-01 9.999318e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 36 39 O_GB_1_Protein_4 CG_GB_1_Protein_5 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 6.429947e-01 8.748817e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 36 40 O_GB_1_Protein_4 CD1_GB_1_Protein_5 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.359737e-02 2.368613e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 41 + O_GB_1_Protein_4 CD2_GB_1_Protein_5 1 0.000000e+00 4.039272e-06 ; 0.355243 -4.039272e-06 0.000000e+00 3.137626e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 42 O_GB_1_Protein_4 C_GB_1_Protein_5 1 0.000000e+00 7.375971e-06 ; 0.373524 -7.375971e-06 9.999977e-01 9.847569e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 43 O_GB_1_Protein_4 O_GB_1_Protein_5 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.687176e-01 8.975349e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 36 44 O_GB_1_Protein_4 N_GB_1_Protein_6 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.437989e-01 6.816024e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 36 45 O_GB_1_Protein_4 CA_GB_1_Protein_6 1 0.000000e+00 4.405202e-05 ; 0.433508 -4.405202e-05 3.807094e-02 5.330214e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 36 46 O_GB_1_Protein_4 CB_GB_1_Protein_6 1 0.000000e+00 5.915232e-05 ; 0.444288 -5.915232e-05 5.026302e-03 3.122723e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 36 47 O_GB_1_Protein_4 CG1_GB_1_Protein_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.335484e-02 2.574016e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 36 48 - O_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 3.650064e-06 ; 0.352256 -3.650064e-06 4.773500e-05 1.378248e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 49 + O_GB_1_Protein_4 CG2_GB_1_Protein_6 1 0.000000e+00 3.207960e-06 ; 0.348486 -3.207960e-06 4.773500e-05 1.378248e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 49 O_GB_1_Protein_4 CD_GB_1_Protein_6 1 0.000000e+00 3.037115e-06 ; 0.346901 -3.037115e-06 2.318835e-03 9.470265e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 50 - O_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 52 - O_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 60 - O_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 65 + O_GB_1_Protein_4 C_GB_1_Protein_6 1 0.000000e+00 5.279101e-07 ; 0.299833 -5.279101e-07 0.000000e+00 1.386228e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 51 + O_GB_1_Protein_4 O_GB_1_Protein_6 1 0.000000e+00 1.108856e-05 ; 0.386432 -1.108856e-05 0.000000e+00 5.251949e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 36 52 + O_GB_1_Protein_4 N_GB_1_Protein_7 1 0.000000e+00 5.759233e-07 ; 0.302016 -5.759233e-07 0.000000e+00 2.130005e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 36 53 + O_GB_1_Protein_4 CA_GB_1_Protein_7 1 0.000000e+00 1.931055e-06 ; 0.334054 -1.931055e-06 0.000000e+00 4.913863e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 36 54 + O_GB_1_Protein_4 CB_GB_1_Protein_7 1 0.000000e+00 2.497038e-06 ; 0.341286 -2.497038e-06 0.000000e+00 2.871060e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 36 55 + O_GB_1_Protein_4 CG_GB_1_Protein_7 1 0.000000e+00 7.057637e-06 ; 0.372153 -7.057637e-06 0.000000e+00 7.757207e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 36 56 + O_GB_1_Protein_4 CD1_GB_1_Protein_7 1 0.000000e+00 1.863537e-06 ; 0.333064 -1.863537e-06 0.000000e+00 2.876347e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 57 + O_GB_1_Protein_4 CD2_GB_1_Protein_7 1 0.000000e+00 3.972410e-06 ; 0.354749 -3.972410e-06 0.000000e+00 6.557712e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 36 58 + O_GB_1_Protein_4 O_GB_1_Protein_7 1 0.000000e+00 3.622211e-06 ; 0.352031 -3.622211e-06 0.000000e+00 2.254867e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 36 60 + O_GB_1_Protein_4 OD1_GB_1_Protein_8 1 0.000000e+00 3.111745e-06 ; 0.347603 -3.111745e-06 0.000000e+00 6.093775e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 36 65 O_GB_1_Protein_4 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 68 O_GB_1_Protein_4 O_GB_1_Protein_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 72 O_GB_1_Protein_4 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 81 @@ -2001,7 +2567,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_4 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 199 O_GB_1_Protein_4 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 208 O_GB_1_Protein_4 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 36 215 - O_GB_1_Protein_4 CG_GB_1_Protein_30 1 0.000000e+00 1.019180e-06 ; 0.316729 -1.019180e-06 7.659000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 219 O_GB_1_Protein_4 CD2_GB_1_Protein_30 1 2.259162e-03 6.450475e-06 ; 0.376652 1.978077e-01 2.961236e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 221 O_GB_1_Protein_4 CE1_GB_1_Protein_30 1 9.969932e-04 3.507721e-06 ; 0.389992 7.084339e-02 4.647592e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 222 O_GB_1_Protein_4 CE2_GB_1_Protein_30 1 9.903892e-04 1.054186e-06 ; 0.319535 2.326134e-01 9.248778e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 36 223 @@ -2070,8 +2635,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 6.813698e-06 ; 0.371064 -6.813698e-06 2.754545e-01 1.491279e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 37 48 N_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 1.626075e-06 ; 0.329303 -1.626075e-06 1.268512e-03 4.802883e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 37 49 N_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 4.530818e-06 ; 0.358659 -4.530818e-06 2.058602e-02 1.380426e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 37 50 + N_GB_1_Protein_5 C_GB_1_Protein_6 1 0.000000e+00 9.859262e-07 ; 0.315854 -9.859262e-07 0.000000e+00 3.603374e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 51 + N_GB_1_Protein_5 O_GB_1_Protein_6 1 0.000000e+00 2.864887e-07 ; 0.284944 -2.864887e-07 0.000000e+00 1.608970e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 37 52 + N_GB_1_Protein_5 N_GB_1_Protein_7 1 0.000000e+00 1.047638e-06 ; 0.317457 -1.047638e-06 0.000000e+00 2.079893e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 37 53 + N_GB_1_Protein_5 CA_GB_1_Protein_7 1 0.000000e+00 8.533969e-06 ; 0.378091 -8.533969e-06 0.000000e+00 1.211350e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 54 + N_GB_1_Protein_5 CG_GB_1_Protein_7 1 0.000000e+00 9.021155e-06 ; 0.379844 -9.021155e-06 0.000000e+00 1.986322e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 56 + N_GB_1_Protein_5 CD2_GB_1_Protein_7 1 0.000000e+00 2.901880e-06 ; 0.345586 -2.901880e-06 0.000000e+00 7.145350e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 37 58 N_GB_1_Protein_5 CA_GB_1_Protein_15 1 3.357130e-03 3.930318e-05 ; 0.476515 7.168838e-02 4.777887e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 111 - N_GB_1_Protein_5 CB_GB_1_Protein_15 1 0.000000e+00 3.803539e-06 ; 0.353467 -3.803539e-06 3.505175e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 37 112 N_GB_1_Protein_5 CG_GB_1_Protein_15 1 2.828932e-03 1.997279e-05 ; 0.437995 1.001720e-01 1.213407e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 37 113 N_GB_1_Protein_5 N_GB_1_Protein_16 1 2.924595e-03 1.067704e-05 ; 0.392402 2.002721e-01 3.209922e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 37 119 N_GB_1_Protein_5 CA_GB_1_Protein_16 1 6.286237e-03 4.204523e-05 ; 0.434065 2.349659e-01 9.988836e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 120 @@ -2082,9 +2652,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_5 N_GB_1_Protein_17 1 1.704766e-03 6.649439e-06 ; 0.396753 1.092659e-01 1.633941e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 37 126 N_GB_1_Protein_5 CA_GB_1_Protein_17 1 6.023415e-03 3.862345e-05 ; 0.431024 2.348413e-01 9.948212e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 127 N_GB_1_Protein_5 CB_GB_1_Protein_17 1 5.779161e-03 6.107902e-05 ; 0.468459 1.367028e-01 4.009898e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 128 - N_GB_1_Protein_5 OG1_GB_1_Protein_17 1 0.000000e+00 8.367490e-07 ; 0.311566 -8.367490e-07 6.079250e-05 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 37 129 N_GB_1_Protein_5 CG2_GB_1_Protein_17 1 3.448973e-03 2.367396e-05 ; 0.435943 1.256171e-01 2.789959e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 37 130 - N_GB_1_Protein_5 CB_GB_1_Protein_18 1 0.000000e+00 1.053632e-05 ; 0.384790 -1.053632e-05 2.264500e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 135 N_GB_1_Protein_5 CG_GB_1_Protein_30 1 2.991046e-03 1.447502e-05 ; 0.411275 1.545136e-01 7.181853e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 219 N_GB_1_Protein_5 CD1_GB_1_Protein_30 1 3.186846e-03 1.343148e-05 ; 0.401908 1.890332e-01 2.222194e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 220 N_GB_1_Protein_5 CD2_GB_1_Protein_30 1 3.062252e-03 1.064301e-05 ; 0.389198 2.202710e-01 6.175765e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 221 @@ -2097,7 +2665,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_5 N_GB_1_Protein_52 1 2.256822e-03 8.796570e-06 ; 0.396707 1.447510e-01 5.217981e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 37 395 N_GB_1_Protein_5 CA_GB_1_Protein_52 1 9.124369e-03 9.110746e-05 ; 0.464043 2.284503e-01 8.070954e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 37 396 N_GB_1_Protein_5 CB_GB_1_Protein_52 1 5.688587e-03 3.663871e-05 ; 0.431343 2.208049e-01 6.284610e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 37 397 - N_GB_1_Protein_5 CG_GB_1_Protein_52 1 0.000000e+00 2.134702e-06 ; 0.336856 -2.134702e-06 1.875500e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 398 N_GB_1_Protein_5 CD1_GB_1_Protein_52 1 2.135932e-03 1.031634e-05 ; 0.411140 1.105578e-01 1.704493e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 37 399 N_GB_1_Protein_5 O_GB_1_Protein_52 1 2.166778e-03 5.541317e-06 ; 0.369800 2.118146e-01 4.682966e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 37 405 CA_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 7.031708e-05 ; 0.450735 -7.031708e-05 9.999891e-01 9.999987e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 47 @@ -2112,10 +2679,21 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_5 CG_GB_1_Protein_7 1 0.000000e+00 8.520267e-05 ; 0.458006 -8.520267e-05 6.818906e-01 2.260633e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 56 CA_GB_1_Protein_5 CD1_GB_1_Protein_7 1 0.000000e+00 3.341691e-05 ; 0.423640 -3.341691e-05 1.563231e-01 4.017176e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 38 57 CA_GB_1_Protein_5 CD2_GB_1_Protein_7 1 0.000000e+00 4.833924e-05 ; 0.436876 -4.833924e-05 9.932991e-02 7.486191e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 38 58 + CA_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 8.164562e-06 ; 0.376699 -8.164562e-06 0.000000e+00 2.606786e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 59 + CA_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 3.104365e-06 ; 0.347534 -3.104365e-06 0.000000e+00 3.474446e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 38 60 + CA_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 8.956010e-06 ; 0.379615 -8.956010e-06 0.000000e+00 1.859217e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 38 61 + CA_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 3.236015e-05 ; 0.422507 -3.236015e-05 0.000000e+00 9.396935e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 62 + CA_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 1.827478e-05 ; 0.402860 -1.827478e-05 0.000000e+00 9.405710e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 63 + CA_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 1.592110e-05 ; 0.398258 -1.592110e-05 0.000000e+00 2.481032e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 64 + CA_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 5.145203e-06 ; 0.362480 -5.145203e-06 0.000000e+00 2.869812e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 38 65 + CA_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 1.666910e-05 ; 0.399785 -1.666910e-05 0.000000e+00 3.872587e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 38 66 + CA_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 4.649334e-06 ; 0.359431 -4.649334e-06 0.000000e+00 1.145945e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 38 68 + CA_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 3.462214e-05 ; 0.424893 -3.462214e-05 0.000000e+00 9.022075e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 70 + CA_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 3.232395e-05 ; 0.422468 -3.232395e-05 0.000000e+00 5.176825e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 78 + CA_GB_1_Protein_5 CG2_GB_1_Protein_11 1 0.000000e+00 2.520723e-05 ; 0.413803 -2.520723e-05 0.000000e+00 7.365550e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 38 86 CA_GB_1_Protein_5 CA_GB_1_Protein_15 1 1.522967e-02 2.467583e-04 ; 0.503033 2.349898e-01 9.996664e-01 2.000625e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 111 CA_GB_1_Protein_5 CB_GB_1_Protein_15 1 1.497284e-02 2.779519e-04 ; 0.514570 2.016409e-01 3.356960e-01 2.325250e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 112 CA_GB_1_Protein_5 CG_GB_1_Protein_15 1 1.453397e-02 2.684930e-04 ; 0.514152 1.966869e-01 2.854608e-01 1.031000e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 113 - CA_GB_1_Protein_5 CD_GB_1_Protein_15 1 0.000000e+00 2.276740e-05 ; 0.410308 -2.276740e-05 1.495000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 114 CA_GB_1_Protein_5 C_GB_1_Protein_15 1 1.178788e-02 1.694974e-04 ; 0.493122 2.049501e-01 3.740854e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 117 CA_GB_1_Protein_5 N_GB_1_Protein_16 1 5.056654e-03 2.720193e-05 ; 0.418591 2.349994e-01 9.999813e-01 1.696375e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 38 119 CA_GB_1_Protein_5 CA_GB_1_Protein_16 1 1.013060e-02 1.091798e-04 ; 0.469986 2.350000e-01 1.000000e+00 2.000950e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 120 @@ -2134,9 +2712,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_5 CE1_GB_1_Protein_30 1 4.291652e-03 1.959968e-05 ; 0.407322 2.349309e-01 9.977407e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 222 CA_GB_1_Protein_5 CE2_GB_1_Protein_30 1 2.652961e-03 7.488208e-06 ; 0.375931 2.349761e-01 9.992184e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 223 CA_GB_1_Protein_5 CZ_GB_1_Protein_30 1 2.819255e-03 8.456578e-06 ; 0.379761 2.349709e-01 9.990488e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 224 - CA_GB_1_Protein_5 CD2_GB_1_Protein_33 1 0.000000e+00 1.503525e-05 ; 0.396362 -1.503525e-05 1.422400e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 250 - CA_GB_1_Protein_5 CE2_GB_1_Protein_33 1 0.000000e+00 1.610438e-05 ; 0.398638 -1.610438e-05 7.576500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 252 - CA_GB_1_Protein_5 CZ3_GB_1_Protein_43 1 0.000000e+00 1.681042e-05 ; 0.400066 -1.681042e-05 4.998250e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 328 CA_GB_1_Protein_5 CA_GB_1_Protein_51 1 1.891649e-02 3.808187e-04 ; 0.521570 2.349107e-01 9.970830e-01 2.001150e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 389 CA_GB_1_Protein_5 CB_GB_1_Protein_51 1 2.473871e-02 6.734214e-04 ; 0.548468 2.271995e-01 7.747280e-01 3.780500e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 390 CA_GB_1_Protein_5 CG2_GB_1_Protein_51 1 9.198347e-03 9.050647e-05 ; 0.462908 2.337115e-01 9.587136e-01 2.001025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 38 392 @@ -2146,20 +2721,18 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_5 CB_GB_1_Protein_52 1 3.109120e-03 1.028365e-05 ; 0.385998 2.350000e-01 1.000000e+00 2.000725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 38 397 CA_GB_1_Protein_5 CG_GB_1_Protein_52 1 1.024808e-02 1.141070e-04 ; 0.472547 2.300980e-01 8.518035e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 398 CA_GB_1_Protein_5 CD1_GB_1_Protein_52 1 9.037786e-03 8.914250e-05 ; 0.463095 2.290759e-01 8.237853e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 399 - CA_GB_1_Protein_5 CD2_GB_1_Protein_52 1 0.000000e+00 1.536826e-05 ; 0.397087 -1.536826e-05 1.169000e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 400 CA_GB_1_Protein_5 C_GB_1_Protein_52 1 3.304302e-03 1.161533e-05 ; 0.389935 2.350000e-01 1.000000e+00 1.998475e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 404 CA_GB_1_Protein_5 O_GB_1_Protein_52 1 6.702750e-04 4.779453e-07 ; 0.298897 2.350000e-01 1.000000e+00 2.000825e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 38 405 CA_GB_1_Protein_5 N_GB_1_Protein_53 1 7.928365e-03 8.441895e-05 ; 0.469039 1.861518e-01 2.022255e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 38 406 CA_GB_1_Protein_5 CA_GB_1_Protein_53 1 1.943889e-02 4.025073e-04 ; 0.524023 2.346978e-01 9.901601e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 407 CA_GB_1_Protein_5 CB_GB_1_Protein_53 1 1.468903e-02 4.953588e-04 ; 0.568401 1.088946e-01 1.614212e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 408 - CA_GB_1_Protein_5 C_GB_1_Protein_53 1 0.000000e+00 1.619219e-05 ; 0.398819 -1.619219e-05 7.194500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 38 411 CA_GB_1_Protein_5 CB_GB_1_Protein_54 1 1.098439e-02 3.757749e-04 ; 0.569760 8.027201e-02 6.327247e-03 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 38 415 CA_GB_1_Protein_5 CG2_GB_1_Protein_54 1 1.134650e-02 2.217381e-04 ; 0.518995 1.451523e-01 5.286958e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 38 417 CB_GB_1_Protein_5 CA_GB_1_Protein_6 1 0.000000e+00 2.823551e-05 ; 0.417734 -2.823551e-05 9.999900e-01 9.999920e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 46 CB_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 5.786603e-05 ; 0.443474 -5.786603e-05 9.414509e-01 8.813035e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 47 CB_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 1.896725e-04 ; 0.489591 -1.896725e-04 1.018186e-02 2.058386e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 48 - CB_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 1.267957e-05 ; 0.390774 -1.267957e-05 6.969250e-05 5.676933e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 49 - CB_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 1.348130e-05 ; 0.392775 -1.348130e-05 3.239500e-05 3.343745e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 50 + CB_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 9.860207e-06 ; 0.382669 -9.860207e-06 6.969250e-05 5.676933e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 49 + CB_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 9.514237e-06 ; 0.381532 -9.514237e-06 3.239500e-05 3.343745e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 50 CB_GB_1_Protein_5 C_GB_1_Protein_6 1 0.000000e+00 6.741197e-06 ; 0.370733 -6.741197e-06 9.863860e-01 7.032808e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 51 CB_GB_1_Protein_5 O_GB_1_Protein_6 1 0.000000e+00 1.190947e-05 ; 0.388739 -1.190947e-05 7.879867e-02 2.962385e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 52 CB_GB_1_Protein_5 N_GB_1_Protein_7 1 0.000000e+00 1.704225e-05 ; 0.400523 -1.704225e-05 1.156096e-01 1.181322e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 39 53 @@ -2168,9 +2741,22 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_5 CG_GB_1_Protein_7 1 0.000000e+00 4.963900e-05 ; 0.437843 -4.963900e-05 7.363409e-01 1.659242e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 56 CB_GB_1_Protein_5 CD1_GB_1_Protein_7 1 0.000000e+00 2.173520e-05 ; 0.408724 -2.173520e-05 2.267342e-01 4.826997e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 57 CB_GB_1_Protein_5 CD2_GB_1_Protein_7 1 0.000000e+00 3.318036e-05 ; 0.423390 -3.318036e-05 3.601924e-01 8.578128e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 58 + CB_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 4.882710e-06 ; 0.360901 -4.882710e-06 0.000000e+00 3.533475e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 59 + CB_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 4.365991e-06 ; 0.357553 -4.365991e-06 0.000000e+00 4.486252e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 60 + CB_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 4.655116e-06 ; 0.359469 -4.655116e-06 0.000000e+00 3.547255e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 39 61 + CB_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 2.116350e-05 ; 0.407817 -2.116350e-05 0.000000e+00 2.008504e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 62 + CB_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 1.530105e-05 ; 0.396942 -1.530105e-05 0.000000e+00 1.430429e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 63 + CB_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 8.899343e-06 ; 0.379414 -8.899343e-06 0.000000e+00 7.531397e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 64 + CB_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 8.823683e-06 ; 0.379144 -8.823683e-06 0.000000e+00 6.700800e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 65 + CB_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 7.519425e-06 ; 0.374124 -7.519425e-06 0.000000e+00 9.218405e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 39 66 + CB_GB_1_Protein_5 C_GB_1_Protein_8 1 0.000000e+00 7.314049e-06 ; 0.373261 -7.314049e-06 0.000000e+00 1.503962e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 67 + CB_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 2.362494e-06 ; 0.339715 -2.362494e-06 0.000000e+00 1.718430e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 68 + CB_GB_1_Protein_5 N_GB_1_Protein_9 1 0.000000e+00 3.932655e-06 ; 0.354452 -3.932655e-06 0.000000e+00 7.826700e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 39 69 + CB_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 1.771387e-05 ; 0.401815 -1.771387e-05 0.000000e+00 1.420962e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 70 + CB_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 1.700071e-05 ; 0.400441 -1.700071e-05 0.000000e+00 9.961500e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 78 + CB_GB_1_Protein_5 NZ_GB_1_Protein_10 1 0.000000e+00 6.553817e-06 ; 0.369863 -6.553817e-06 0.000000e+00 5.998200e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 39 79 CB_GB_1_Protein_5 CA_GB_1_Protein_15 1 1.523273e-02 2.574319e-04 ; 0.506579 2.253375e-01 7.289355e-01 9.485250e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 111 CB_GB_1_Protein_5 CB_GB_1_Protein_15 1 4.804855e-03 7.653382e-05 ; 0.501605 7.541317e-02 5.397188e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 112 - CB_GB_1_Protein_5 CG_GB_1_Protein_15 1 0.000000e+00 1.773421e-05 ; 0.401853 -1.773421e-05 1.458850e-04 1.004925e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 113 CB_GB_1_Protein_5 C_GB_1_Protein_15 1 6.074793e-03 5.618013e-05 ; 0.458151 1.642178e-01 9.865950e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 117 CB_GB_1_Protein_5 N_GB_1_Protein_16 1 3.971635e-03 1.694430e-05 ; 0.402725 2.327315e-01 9.284588e-01 1.869600e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 39 119 CB_GB_1_Protein_5 CA_GB_1_Protein_16 1 7.085407e-03 5.340774e-05 ; 0.442799 2.349987e-01 9.999560e-01 2.000825e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 120 @@ -2181,9 +2767,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_5 O_GB_1_Protein_16 1 1.006770e-03 1.078344e-06 ; 0.319868 2.349867e-01 9.995654e-01 2.001075e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 125 CB_GB_1_Protein_5 N_GB_1_Protein_17 1 3.357320e-03 2.548912e-05 ; 0.443330 1.105530e-01 1.704226e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 39 126 CB_GB_1_Protein_5 CA_GB_1_Protein_17 1 1.739381e-02 3.486638e-04 ; 0.521197 2.169315e-01 5.536497e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 127 - CB_GB_1_Protein_5 CB_GB_1_Protein_17 1 0.000000e+00 5.657157e-05 ; 0.442639 -5.657157e-05 1.152500e-06 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 128 - CB_GB_1_Protein_5 C_GB_1_Protein_17 1 0.000000e+00 9.179745e-06 ; 0.380396 -9.179745e-06 1.445750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 131 - CB_GB_1_Protein_5 CA_GB_1_Protein_18 1 0.000000e+00 3.298997e-05 ; 0.423187 -3.298997e-05 3.443650e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 134 CB_GB_1_Protein_5 CA_GB_1_Protein_30 1 1.198965e-02 1.535277e-04 ; 0.483686 2.340810e-01 9.703770e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 217 CB_GB_1_Protein_5 CB_GB_1_Protein_30 1 3.491215e-03 1.296721e-05 ; 0.393530 2.349884e-01 9.996220e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 218 CB_GB_1_Protein_5 CG_GB_1_Protein_30 1 1.371083e-03 1.999918e-06 ; 0.336763 2.349933e-01 9.997804e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 219 @@ -2192,19 +2775,15 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_5 CE1_GB_1_Protein_30 1 1.099834e-03 1.286924e-06 ; 0.324617 2.349858e-01 9.995343e-01 2.001125e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 222 CB_GB_1_Protein_5 CE2_GB_1_Protein_30 1 1.506415e-03 2.414274e-06 ; 0.342090 2.349863e-01 9.995518e-01 1.200000e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 223 CB_GB_1_Protein_5 CZ_GB_1_Protein_30 1 1.304363e-03 1.810094e-06 ; 0.333977 2.349826e-01 9.994297e-01 1.999375e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 224 - CB_GB_1_Protein_5 C_GB_1_Protein_30 1 0.000000e+00 6.639899e-06 ; 0.370266 -6.639899e-06 3.156425e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 225 CB_GB_1_Protein_5 CB_GB_1_Protein_33 1 4.901688e-03 7.800386e-05 ; 0.501528 7.700434e-02 5.685637e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 247 - CB_GB_1_Protein_5 CG_GB_1_Protein_33 1 0.000000e+00 8.605731e-06 ; 0.378355 -8.605731e-06 2.902250e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 248 CB_GB_1_Protein_5 CD1_GB_1_Protein_33 1 3.824994e-03 3.875676e-05 ; 0.465178 9.437435e-02 1.003733e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 249 CB_GB_1_Protein_5 CD2_GB_1_Protein_33 1 4.380693e-03 4.261161e-05 ; 0.462024 1.125894e-01 1.821656e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 250 CB_GB_1_Protein_5 CZ3_GB_1_Protein_43 1 4.202436e-03 4.175420e-05 ; 0.463660 1.057407e-01 1.455932e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 328 CB_GB_1_Protein_5 CH2_GB_1_Protein_43 1 3.443294e-03 3.492890e-05 ; 0.465267 8.486008e-02 7.352147e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 329 - CB_GB_1_Protein_5 CG2_GB_1_Protein_51 1 0.000000e+00 2.056825e-05 ; 0.406849 -2.056825e-05 1.090000e-06 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 39 392 CB_GB_1_Protein_5 CA_GB_1_Protein_52 1 1.349937e-02 1.940923e-04 ; 0.493116 2.347248e-01 9.910369e-01 1.873300e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 396 CB_GB_1_Protein_5 CB_GB_1_Protein_52 1 5.145549e-03 2.817009e-05 ; 0.419816 2.349715e-01 9.990681e-01 2.001025e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 39 397 CB_GB_1_Protein_5 CG_GB_1_Protein_52 1 6.314658e-03 6.084313e-05 ; 0.461293 1.638431e-01 9.745714e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 398 CB_GB_1_Protein_5 CD1_GB_1_Protein_52 1 6.336919e-03 5.659666e-05 ; 0.455497 1.773804e-01 1.517706e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 399 - CB_GB_1_Protein_5 CE1_GB_1_Protein_52 1 0.000000e+00 7.569533e-06 ; 0.374331 -7.569533e-06 1.021075e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 401 CB_GB_1_Protein_5 C_GB_1_Protein_52 1 7.704728e-03 6.956654e-05 ; 0.456325 2.133311e-01 4.921206e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 39 404 CB_GB_1_Protein_5 O_GB_1_Protein_52 1 3.139323e-03 1.054054e-05 ; 0.386965 2.337486e-01 9.598800e-01 2.907750e-05 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 39 405 CB_GB_1_Protein_5 CA_GB_1_Protein_53 1 1.212100e-02 2.679940e-04 ; 0.529783 1.370540e-01 4.056238e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 39 407 @@ -2216,6 +2795,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 6.782030e-05 ; 0.449380 -6.782030e-05 9.992246e-01 3.410018e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 47 CG_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 3.337733e-04 ; 0.513201 -3.337733e-04 1.936302e-02 1.270509e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 48 CG_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 1.899592e-05 ; 0.404162 -1.899592e-05 6.092250e-04 3.609138e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 49 + CG_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 1.894536e-05 ; 0.404072 -1.894536e-05 0.000000e+00 1.775705e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 50 CG_GB_1_Protein_5 C_GB_1_Protein_6 1 0.000000e+00 2.820905e-06 ; 0.344772 -2.820905e-06 1.000000e+00 2.681866e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 51 CG_GB_1_Protein_5 O_GB_1_Protein_6 1 0.000000e+00 8.800500e-06 ; 0.379061 -8.800500e-06 9.795919e-01 2.161213e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 52 CG_GB_1_Protein_5 N_GB_1_Protein_7 1 1.104590e-03 3.978532e-06 ; 0.391520 7.666895e-02 9.962355e-01 8.106745e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 40 53 @@ -2225,6 +2805,29 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_5 CD1_GB_1_Protein_7 1 9.867540e-04 2.854417e-06 ; 0.377472 8.527867e-02 9.737843e-01 5.978572e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 57 CG_GB_1_Protein_5 CD2_GB_1_Protein_7 1 6.187643e-04 1.339406e-06 ; 0.359665 7.146250e-02 9.069777e-01 8.751209e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 58 CG_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 7.408900e-06 ; 0.373662 -7.408900e-06 1.809737e-03 2.129996e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 59 + CG_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 1.339580e-05 ; 0.392567 -1.339580e-05 0.000000e+00 3.310678e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 60 + CG_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 9.020911e-06 ; 0.379843 -9.020911e-06 0.000000e+00 1.985830e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 40 61 + CG_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 4.659740e-05 ; 0.435542 -4.659740e-05 0.000000e+00 1.579255e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 62 + CG_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 2.239933e-05 ; 0.409751 -2.239933e-05 0.000000e+00 1.275657e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 63 + CG_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 7.428993e-06 ; 0.373747 -7.428993e-06 0.000000e+00 8.043555e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 64 + CG_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 5.108256e-06 ; 0.362262 -5.108256e-06 0.000000e+00 6.819540e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 65 + CG_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 1.107458e-05 ; 0.386391 -1.107458e-05 0.000000e+00 1.082603e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 40 66 + CG_GB_1_Protein_5 C_GB_1_Protein_8 1 0.000000e+00 1.458925e-05 ; 0.395369 -1.458925e-05 0.000000e+00 1.132030e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 67 + CG_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 4.807630e-06 ; 0.360436 -4.807630e-06 0.000000e+00 1.536162e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 68 + CG_GB_1_Protein_5 N_GB_1_Protein_9 1 0.000000e+00 7.970345e-06 ; 0.375944 -7.970345e-06 0.000000e+00 6.835825e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 40 69 + CG_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 3.915534e-05 ; 0.429272 -3.915534e-05 0.000000e+00 2.698730e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 70 + CG_GB_1_Protein_5 CD_GB_1_Protein_10 1 0.000000e+00 3.524913e-05 ; 0.425529 -3.524913e-05 0.000000e+00 1.049837e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 77 + CG_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 3.669440e-05 ; 0.426956 -3.669440e-05 0.000000e+00 1.488790e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 78 + CG_GB_1_Protein_5 NZ_GB_1_Protein_10 1 0.000000e+00 1.476915e-05 ; 0.395773 -1.476915e-05 0.000000e+00 1.263707e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 40 79 + CG_GB_1_Protein_5 O_GB_1_Protein_10 1 0.000000e+00 4.264161e-06 ; 0.356850 -4.264161e-06 0.000000e+00 5.616625e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 81 + CG_GB_1_Protein_5 CB_GB_1_Protein_11 1 0.000000e+00 7.033578e-05 ; 0.450745 -7.033578e-05 0.000000e+00 8.016775e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 84 + CG_GB_1_Protein_5 CG2_GB_1_Protein_11 1 0.000000e+00 2.640388e-05 ; 0.415406 -2.640388e-05 0.000000e+00 1.085305e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 86 + CG_GB_1_Protein_5 CG_GB_1_Protein_12 1 0.000000e+00 6.745484e-05 ; 0.449177 -6.745484e-05 0.000000e+00 5.717950e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 92 + CG_GB_1_Protein_5 CD1_GB_1_Protein_12 1 0.000000e+00 2.524980e-05 ; 0.413861 -2.524980e-05 0.000000e+00 7.467800e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 93 + CG_GB_1_Protein_5 CD2_GB_1_Protein_12 1 0.000000e+00 2.528658e-05 ; 0.413912 -2.528658e-05 0.000000e+00 7.557325e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 94 + CG_GB_1_Protein_5 CD_GB_1_Protein_13 1 0.000000e+00 3.426436e-05 ; 0.424525 -3.426436e-05 0.000000e+00 8.274650e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 101 + CG_GB_1_Protein_5 CE_GB_1_Protein_13 1 0.000000e+00 3.561759e-05 ; 0.425898 -3.561759e-05 0.000000e+00 1.147625e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 102 + CG_GB_1_Protein_5 NZ_GB_1_Protein_13 1 0.000000e+00 1.351346e-05 ; 0.392853 -1.351346e-05 0.000000e+00 6.028525e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 40 103 CG_GB_1_Protein_5 O_GB_1_Protein_14 1 2.820776e-03 1.617532e-05 ; 0.423072 1.229771e-01 2.559069e-02 3.680400e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 109 CG_GB_1_Protein_5 CA_GB_1_Protein_15 1 1.974915e-02 4.296672e-04 ; 0.528361 2.269366e-01 7.680943e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 111 CG_GB_1_Protein_5 CB_GB_1_Protein_15 1 7.649612e-03 1.712438e-04 ; 0.530879 8.542876e-02 7.490237e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 112 @@ -2236,7 +2839,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_5 CG2_GB_1_Protein_16 1 3.444503e-03 1.264809e-05 ; 0.392780 2.345138e-01 9.842154e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 123 CG_GB_1_Protein_5 C_GB_1_Protein_16 1 1.080261e-02 1.533075e-04 ; 0.492046 1.902981e-01 2.316099e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 124 CG_GB_1_Protein_5 O_GB_1_Protein_16 1 5.969439e-03 4.113663e-05 ; 0.436230 2.165601e-01 5.469611e-01 8.713500e-05 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 125 - CG_GB_1_Protein_5 CA_GB_1_Protein_17 1 0.000000e+00 6.760012e-05 ; 0.449258 -6.760012e-05 3.600425e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 127 CG_GB_1_Protein_5 CA_GB_1_Protein_30 1 9.814523e-03 1.024798e-04 ; 0.467514 2.349850e-01 9.995086e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 217 CG_GB_1_Protein_5 CB_GB_1_Protein_30 1 3.392139e-03 1.224107e-05 ; 0.391644 2.350000e-01 1.000000e+00 2.001075e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 218 CG_GB_1_Protein_5 CG_GB_1_Protein_30 1 2.792445e-03 8.295486e-06 ; 0.379149 2.349997e-01 9.999901e-01 2.001075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 219 @@ -2247,7 +2849,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_5 CZ_GB_1_Protein_30 1 7.626468e-03 6.222176e-05 ; 0.448680 2.336924e-01 9.581162e-01 3.998200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 224 CG_GB_1_Protein_5 C_GB_1_Protein_30 1 1.059441e-02 1.310711e-04 ; 0.480919 2.140853e-01 5.044153e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 225 CG_GB_1_Protein_5 O_GB_1_Protein_30 1 5.533808e-03 3.710846e-05 ; 0.434252 2.063076e-01 3.910771e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 226 - CG_GB_1_Protein_5 CA_GB_1_Protein_31 1 0.000000e+00 7.855723e-05 ; 0.454917 -7.855723e-05 9.958250e-05 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 228 CG_GB_1_Protein_5 CA_GB_1_Protein_33 1 1.661114e-02 5.507519e-04 ; 0.566795 1.252515e-01 2.756781e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 246 CG_GB_1_Protein_5 CB_GB_1_Protein_33 1 1.426347e-02 2.454905e-04 ; 0.508122 2.071837e-01 4.024507e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 247 CG_GB_1_Protein_5 CG_GB_1_Protein_33 1 8.528068e-03 1.130940e-04 ; 0.486517 1.607689e-01 8.813070e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 248 @@ -2255,22 +2856,16 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_5 CD2_GB_1_Protein_33 1 7.260076e-03 6.217646e-05 ; 0.452322 2.119319e-01 4.700967e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 250 CG_GB_1_Protein_5 CE1_GB_1_Protein_33 1 7.135163e-03 7.685797e-05 ; 0.469946 1.655994e-01 1.032222e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 251 CG_GB_1_Protein_5 CE2_GB_1_Protein_33 1 8.009026e-03 8.523602e-05 ; 0.469001 1.881379e-01 2.158036e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 252 - CG_GB_1_Protein_5 C_GB_1_Protein_33 1 0.000000e+00 1.417101e-05 ; 0.394412 -1.417101e-05 2.366725e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 255 CG_GB_1_Protein_5 CA_GB_1_Protein_34 1 2.247488e-02 6.318062e-04 ; 0.551418 1.998715e-01 3.168112e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 258 CG_GB_1_Protein_5 CB_GB_1_Protein_34 1 1.252209e-02 1.969077e-04 ; 0.500531 1.990817e-01 3.087291e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 259 - CG_GB_1_Protein_5 CB_GB_1_Protein_39 1 0.000000e+00 7.795930e-05 ; 0.454627 -7.795930e-05 1.068175e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 292 - CG_GB_1_Protein_5 CG1_GB_1_Protein_39 1 0.000000e+00 3.535975e-05 ; 0.425640 -3.535975e-05 1.060500e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 293 - CG_GB_1_Protein_5 CG2_GB_1_Protein_39 1 0.000000e+00 3.747778e-05 ; 0.427708 -3.747778e-05 5.340000e-06 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 40 294 CG_GB_1_Protein_5 CE3_GB_1_Protein_43 1 7.397326e-03 9.862158e-05 ; 0.486948 1.387131e-01 4.282537e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 326 CG_GB_1_Protein_5 CZ2_GB_1_Protein_43 1 8.989278e-03 1.139892e-04 ; 0.482899 1.772254e-01 1.510031e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 327 CG_GB_1_Protein_5 CZ3_GB_1_Protein_43 1 6.880473e-03 5.447563e-05 ; 0.446441 2.172572e-01 5.595821e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 328 CG_GB_1_Protein_5 CH2_GB_1_Protein_43 1 6.772462e-03 5.131813e-05 ; 0.443187 2.234407e-01 6.850706e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 329 - CG_GB_1_Protein_5 N_GB_1_Protein_52 1 0.000000e+00 8.007170e-06 ; 0.376088 -8.007170e-06 2.951000e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 40 395 CG_GB_1_Protein_5 CA_GB_1_Protein_52 1 1.742722e-02 3.232522e-04 ; 0.514500 2.348846e-01 9.962300e-01 1.999950e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 40 396 CG_GB_1_Protein_5 CB_GB_1_Protein_52 1 6.478967e-03 4.465829e-05 ; 0.436247 2.349901e-01 9.996747e-01 2.000275e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 40 397 CG_GB_1_Protein_5 CG_GB_1_Protein_52 1 9.251790e-03 1.295342e-04 ; 0.490938 1.651989e-01 1.018782e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 398 CG_GB_1_Protein_5 CD1_GB_1_Protein_52 1 6.488018e-03 8.705846e-05 ; 0.487472 1.208796e-01 2.389327e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 399 - CG_GB_1_Protein_5 CD2_GB_1_Protein_52 1 0.000000e+00 1.443760e-05 ; 0.395025 -1.443760e-05 2.022725e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 400 CG_GB_1_Protein_5 C_GB_1_Protein_52 1 9.401380e-03 9.532959e-05 ; 0.465235 2.317904e-01 9.003055e-01 1.061175e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 40 404 CG_GB_1_Protein_5 O_GB_1_Protein_52 1 3.184009e-03 1.079586e-05 ; 0.387597 2.347639e-01 9.923051e-01 1.998150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 40 405 CG_GB_1_Protein_5 N_GB_1_Protein_53 1 5.329256e-03 5.646430e-05 ; 0.468653 1.257475e-01 2.801886e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 40 406 @@ -2286,8 +2881,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_5 N_GB_1_Protein_6 1 0.000000e+00 2.934425e-06 ; 0.345908 -2.934425e-06 9.980548e-01 3.166332e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 41 45 CD1_GB_1_Protein_5 CA_GB_1_Protein_6 1 0.000000e+00 9.219478e-06 ; 0.380533 -9.219478e-06 9.973255e-01 2.623672e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 46 CD1_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 4.138200e-05 ; 0.431255 -4.138200e-05 4.027598e-01 8.776068e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 47 - CD1_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 1.139450e-05 ; 0.387309 -1.139450e-05 1.863300e-04 4.236522e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 48 - CD1_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 1.354078e-05 ; 0.392920 -1.354078e-05 9.950000e-07 1.187447e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 49 + CD1_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 1.004843e-05 ; 0.383273 -1.004843e-05 1.863300e-04 4.236522e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 48 + CD1_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 6.687310e-06 ; 0.370485 -6.687310e-06 9.950000e-07 1.187447e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 49 + CD1_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 1.110481e-05 ; 0.386479 -1.110481e-05 0.000000e+00 4.318925e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 50 CD1_GB_1_Protein_5 C_GB_1_Protein_6 1 8.489995e-04 2.274629e-06 ; 0.372678 7.922174e-02 9.692223e-01 7.254894e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 51 CD1_GB_1_Protein_5 O_GB_1_Protein_6 1 3.458894e-04 4.098328e-07 ; 0.325296 7.298068e-02 8.633206e-01 7.926277e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 52 CD1_GB_1_Protein_5 N_GB_1_Protein_7 1 1.686967e-03 6.324930e-06 ; 0.394147 1.124858e-01 4.095199e-01 1.032236e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 41 53 @@ -2296,10 +2892,34 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_5 CG_GB_1_Protein_7 1 2.048911e-03 1.105439e-05 ; 0.418795 9.494048e-02 9.305670e-01 4.164682e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 56 CD1_GB_1_Protein_5 CD1_GB_1_Protein_7 1 1.951806e-03 1.018856e-05 ; 0.416498 9.347601e-02 4.486393e-01 2.106408e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 57 CD1_GB_1_Protein_5 CD2_GB_1_Protein_7 1 8.156519e-04 1.665950e-06 ; 0.356199 9.983613e-02 6.517033e-01 2.484927e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 58 - CD1_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 5.792339e-06 ; 0.366076 -5.792339e-06 1.607500e-06 5.404280e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 59 - CD1_GB_1_Protein_5 CA_GB_1_Protein_15 1 0.000000e+00 2.567622e-05 ; 0.414439 -2.567622e-05 2.442375e-04 3.243750e-05 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 111 + CD1_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 2.318910e-06 ; 0.339188 -2.318910e-06 1.607500e-06 5.404280e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 59 + CD1_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 1.976060e-06 ; 0.334696 -1.976060e-06 0.000000e+00 1.317647e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 60 + CD1_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 2.808625e-06 ; 0.344647 -2.808625e-06 0.000000e+00 5.501550e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 41 61 + CD1_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 1.402837e-05 ; 0.394080 -1.402837e-05 0.000000e+00 8.198227e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 62 + CD1_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 1.123336e-05 ; 0.386850 -1.123336e-05 0.000000e+00 8.156927e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 63 + CD1_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 3.634228e-06 ; 0.352128 -3.634228e-06 0.000000e+00 7.156132e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 64 + CD1_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 2.485087e-06 ; 0.341150 -2.485087e-06 0.000000e+00 5.342665e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 65 + CD1_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 6.475529e-06 ; 0.369493 -6.475529e-06 0.000000e+00 1.021114e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 41 66 + CD1_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 1.391668e-05 ; 0.393817 -1.391668e-05 0.000000e+00 2.266375e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 70 + CD1_GB_1_Protein_5 O_GB_1_Protein_9 1 0.000000e+00 1.552473e-06 ; 0.328034 -1.552473e-06 0.000000e+00 5.863350e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 72 + CD1_GB_1_Protein_5 CA_GB_1_Protein_10 1 0.000000e+00 2.531253e-05 ; 0.413947 -2.531253e-05 0.000000e+00 7.621100e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 74 + CD1_GB_1_Protein_5 CB_GB_1_Protein_10 1 0.000000e+00 1.198129e-05 ; 0.388933 -1.198129e-05 0.000000e+00 6.226975e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 75 + CD1_GB_1_Protein_5 CG_GB_1_Protein_10 1 0.000000e+00 1.310867e-05 ; 0.391859 -1.310867e-05 0.000000e+00 1.321582e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 76 + CD1_GB_1_Protein_5 CD_GB_1_Protein_10 1 0.000000e+00 1.353391e-05 ; 0.392903 -1.353391e-05 0.000000e+00 1.755370e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 77 + CD1_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 1.403134e-05 ; 0.394087 -1.403134e-05 0.000000e+00 2.446645e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 78 + CD1_GB_1_Protein_5 NZ_GB_1_Protein_10 1 0.000000e+00 5.591938e-06 ; 0.365003 -5.591938e-06 0.000000e+00 1.879885e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 41 79 + CD1_GB_1_Protein_5 CB_GB_1_Protein_11 1 0.000000e+00 2.617949e-05 ; 0.415110 -2.617949e-05 0.000000e+00 1.009217e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 84 + CD1_GB_1_Protein_5 CG2_GB_1_Protein_11 1 0.000000e+00 9.469968e-06 ; 0.381384 -9.469968e-06 0.000000e+00 1.000500e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 86 + CD1_GB_1_Protein_5 CG_GB_1_Protein_12 1 0.000000e+00 2.618625e-05 ; 0.415119 -2.618625e-05 0.000000e+00 1.011427e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 92 + CD1_GB_1_Protein_5 CD1_GB_1_Protein_12 1 0.000000e+00 9.283570e-06 ; 0.380753 -9.283570e-06 0.000000e+00 8.468350e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 93 + CD1_GB_1_Protein_5 CD2_GB_1_Protein_12 1 0.000000e+00 9.598860e-06 ; 0.381814 -9.598860e-06 0.000000e+00 1.122777e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 94 + CD1_GB_1_Protein_5 CG_GB_1_Protein_13 1 0.000000e+00 1.174643e-05 ; 0.388292 -1.174643e-05 0.000000e+00 5.323450e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 100 + CD1_GB_1_Protein_5 CD_GB_1_Protein_13 1 0.000000e+00 1.235976e-05 ; 0.389943 -1.235976e-05 0.000000e+00 8.016650e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 101 + CD1_GB_1_Protein_5 CE_GB_1_Protein_13 1 0.000000e+00 1.272661e-05 ; 0.390894 -1.272661e-05 0.000000e+00 1.024090e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 102 + CD1_GB_1_Protein_5 NZ_GB_1_Protein_13 1 0.000000e+00 5.022414e-06 ; 0.361751 -5.022414e-06 0.000000e+00 7.439000e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 41 103 + CD1_GB_1_Protein_5 CD_GB_1_Protein_15 1 0.000000e+00 4.986889e-06 ; 0.361537 -4.986889e-06 0.000000e+00 6.994575e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 114 + CD1_GB_1_Protein_5 OE1_GB_1_Protein_15 1 0.000000e+00 1.260332e-06 ; 0.322384 -1.260332e-06 0.000000e+00 5.999025e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 41 115 CD1_GB_1_Protein_5 CG2_GB_1_Protein_16 1 3.978323e-03 3.779375e-05 ; 0.460207 1.046936e-01 1.406895e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 123 - CD1_GB_1_Protein_5 CG2_GB_1_Protein_18 1 0.000000e+00 1.173093e-05 ; 0.388250 -1.173093e-05 2.769250e-05 6.213750e-05 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 137 CD1_GB_1_Protein_5 CA_GB_1_Protein_30 1 8.933499e-03 8.578342e-05 ; 0.461031 2.325840e-01 9.239895e-01 6.500000e-08 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 217 CD1_GB_1_Protein_5 CB_GB_1_Protein_30 1 2.117728e-03 4.771681e-06 ; 0.362076 2.349682e-01 9.989592e-01 2.000400e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 218 CD1_GB_1_Protein_5 CG_GB_1_Protein_30 1 2.564569e-03 7.015607e-06 ; 0.373974 2.343709e-01 9.796245e-01 2.245925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 219 @@ -2310,16 +2930,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_5 CZ_GB_1_Protein_30 1 5.412719e-03 4.578153e-05 ; 0.451384 1.599855e-01 8.590038e-02 3.997850e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 224 CD1_GB_1_Protein_5 C_GB_1_Protein_30 1 6.059040e-03 4.850519e-05 ; 0.447264 1.892167e-01 2.235578e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 225 CD1_GB_1_Protein_5 O_GB_1_Protein_30 1 2.825142e-03 1.187918e-05 ; 0.401752 1.679709e-01 1.115510e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 226 - CD1_GB_1_Protein_5 CA_GB_1_Protein_31 1 0.000000e+00 2.437217e-05 ; 0.412643 -2.437217e-05 3.726225e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 228 - CD1_GB_1_Protein_5 CA_GB_1_Protein_33 1 0.000000e+00 2.625241e-05 ; 0.415206 -2.625241e-05 2.026525e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 246 - CD1_GB_1_Protein_5 CG_GB_1_Protein_33 1 0.000000e+00 4.841728e-06 ; 0.360648 -4.841728e-06 3.791450e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 248 - CD1_GB_1_Protein_5 CE1_GB_1_Protein_33 1 0.000000e+00 4.869261e-06 ; 0.360818 -4.869261e-06 3.625350e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 251 - CD1_GB_1_Protein_5 CE2_GB_1_Protein_33 1 0.000000e+00 5.127673e-06 ; 0.362376 -5.127673e-06 2.380975e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 252 - CD1_GB_1_Protein_5 CZ_GB_1_Protein_33 1 0.000000e+00 5.267961e-06 ; 0.363193 -5.267961e-06 1.895075e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 253 CD1_GB_1_Protein_5 CA_GB_1_Protein_34 1 1.000336e-02 1.862812e-04 ; 0.514838 1.342959e-01 3.706210e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 258 CD1_GB_1_Protein_5 CB_GB_1_Protein_34 1 6.446673e-03 5.811753e-05 ; 0.456207 1.787739e-01 1.588515e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 259 - CD1_GB_1_Protein_5 CB_GB_1_Protein_43 1 0.000000e+00 1.256344e-05 ; 0.390474 -1.256344e-05 2.280125e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 41 320 - CD1_GB_1_Protein_5 CD1_GB_1_Protein_43 1 0.000000e+00 4.858181e-06 ; 0.360750 -4.858181e-06 3.691300e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 322 CD1_GB_1_Protein_5 CD2_GB_1_Protein_43 1 4.999019e-03 3.546319e-05 ; 0.438344 1.761699e-01 1.458768e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 323 CD1_GB_1_Protein_5 CE2_GB_1_Protein_43 1 4.804588e-03 3.205898e-05 ; 0.433893 1.800125e-01 1.654213e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 325 CD1_GB_1_Protein_5 CE3_GB_1_Protein_43 1 3.827002e-03 1.641021e-05 ; 0.403066 2.231225e-01 6.779743e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 326 @@ -2332,13 +2944,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_5 CG_GB_1_Protein_52 1 5.119018e-03 2.890503e-05 ; 0.421986 2.266417e-01 7.607182e-01 2.000025e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 398 CD1_GB_1_Protein_5 CD1_GB_1_Protein_52 1 5.475648e-03 4.038605e-05 ; 0.441197 1.856007e-01 1.986113e-01 4.125000e-06 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 399 CD1_GB_1_Protein_5 CD2_GB_1_Protein_52 1 4.814099e-03 4.025951e-05 ; 0.450532 1.439135e-01 5.076936e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 400 - CD1_GB_1_Protein_5 CE1_GB_1_Protein_52 1 0.000000e+00 5.281487e-06 ; 0.363270 -5.281487e-06 1.853825e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 401 CD1_GB_1_Protein_5 C_GB_1_Protein_52 1 2.491489e-03 6.607762e-06 ; 0.372048 2.348571e-01 9.953356e-01 2.001100e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 404 CD1_GB_1_Protein_5 O_GB_1_Protein_52 1 9.782199e-04 1.018844e-06 ; 0.318380 2.348039e-01 9.936030e-01 1.999900e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 405 CD1_GB_1_Protein_5 N_GB_1_Protein_53 1 2.639823e-03 8.811277e-06 ; 0.386584 1.977201e-01 2.952759e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 41 406 CD1_GB_1_Protein_5 CA_GB_1_Protein_53 1 5.706154e-03 3.516305e-05 ; 0.428178 2.314944e-01 8.916258e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 407 CD1_GB_1_Protein_5 CB_GB_1_Protein_53 1 9.678383e-03 1.622274e-04 ; 0.505887 1.443516e-01 5.150233e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 408 - CD1_GB_1_Protein_5 CG2_GB_1_Protein_53 1 0.000000e+00 1.382865e-05 ; 0.393609 -1.382865e-05 4.240000e-06 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 410 CD1_GB_1_Protein_5 C_GB_1_Protein_53 1 3.078762e-03 1.183327e-05 ; 0.395781 2.002568e-01 3.208316e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 411 CD1_GB_1_Protein_5 O_GB_1_Protein_53 1 1.519609e-03 6.116899e-06 ; 0.398841 9.437837e-02 1.003865e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 41 412 CD1_GB_1_Protein_5 N_GB_1_Protein_54 1 2.230780e-03 5.747099e-06 ; 0.370253 2.164736e-01 5.454160e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 41 413 @@ -2346,12 +2956,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_5 CB_GB_1_Protein_54 1 3.418535e-03 1.243261e-05 ; 0.392151 2.349945e-01 9.998209e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 41 415 CD1_GB_1_Protein_5 CG1_GB_1_Protein_54 1 1.465649e-03 2.620075e-06 ; 0.348375 2.049680e-01 3.743053e-01 1.850500e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 416 CD1_GB_1_Protein_5 CG2_GB_1_Protein_54 1 9.540840e-04 1.000432e-06 ; 0.318738 2.274709e-01 7.816391e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 41 417 - CD1_GB_1_Protein_5 C_GB_1_Protein_54 1 0.000000e+00 6.500253e-06 ; 0.369610 -6.500253e-06 2.552000e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 41 418 CD2_GB_1_Protein_5 C_GB_1_Protein_5 1 0.000000e+00 9.156411e-06 ; 0.380315 -9.156411e-06 9.999894e-01 9.982553e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 43 CD2_GB_1_Protein_5 O_GB_1_Protein_5 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.873257e-01 1.938188e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 44 CD2_GB_1_Protein_5 N_GB_1_Protein_6 1 0.000000e+00 3.015712e-05 ; 0.420032 -3.015712e-05 5.007605e-01 5.276898e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 45 CD2_GB_1_Protein_5 CA_GB_1_Protein_6 1 0.000000e+00 4.689332e-05 ; 0.435772 -4.689332e-05 8.212278e-01 2.829218e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 46 CD2_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 1.312663e-05 ; 0.391904 -1.312663e-05 2.423307e-03 4.945187e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 47 + CD2_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 1.077213e-05 ; 0.385501 -1.077213e-05 0.000000e+00 3.821043e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 48 + CD2_GB_1_Protein_5 CG2_GB_1_Protein_6 1 0.000000e+00 6.270243e-06 ; 0.368502 -6.270243e-06 0.000000e+00 1.176968e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 49 + CD2_GB_1_Protein_5 CD_GB_1_Protein_6 1 0.000000e+00 6.052750e-06 ; 0.367420 -6.052750e-06 0.000000e+00 8.370952e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 50 CD2_GB_1_Protein_5 C_GB_1_Protein_6 1 0.000000e+00 6.818630e-06 ; 0.371086 -6.818630e-06 2.119692e-01 2.943863e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 51 CD2_GB_1_Protein_5 O_GB_1_Protein_6 1 0.000000e+00 6.883142e-06 ; 0.371377 -6.883142e-06 1.431324e-02 4.921221e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 52 CD2_GB_1_Protein_5 N_GB_1_Protein_7 1 1.114858e-03 4.123950e-06 ; 0.393262 7.534696e-02 1.143636e-01 9.717592e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 53 @@ -2360,9 +2972,37 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_5 CG_GB_1_Protein_7 1 6.700667e-04 1.377533e-06 ; 0.356586 8.148430e-02 9.912607e-01 6.890378e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 56 CD2_GB_1_Protein_5 CD1_GB_1_Protein_7 1 7.991207e-04 1.591897e-06 ; 0.354718 1.002882e-01 9.554827e-01 3.589738e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 57 CD2_GB_1_Protein_5 CD2_GB_1_Protein_7 1 5.634156e-04 8.931331e-07 ; 0.341466 8.885492e-02 9.256138e-01 5.055262e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 58 - CD2_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 4.911810e-06 ; 0.361080 -4.911810e-06 6.175000e-06 7.023075e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 59 - CD2_GB_1_Protein_5 CA_GB_1_Protein_14 1 0.000000e+00 1.556653e-05 ; 0.397511 -1.556653e-05 3.071750e-05 3.997950e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 107 + CD2_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 2.265554e-06 ; 0.338531 -2.265554e-06 6.175000e-06 7.023075e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 59 + CD2_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 1.778856e-06 ; 0.331776 -1.778856e-06 0.000000e+00 1.670932e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 60 + CD2_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 2.750071e-06 ; 0.344042 -2.750071e-06 0.000000e+00 4.668700e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 61 + CD2_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 1.711314e-05 ; 0.400661 -1.711314e-05 0.000000e+00 7.440525e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 62 + CD2_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 6.183822e-06 ; 0.368076 -6.183822e-06 0.000000e+00 5.502010e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 63 + CD2_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 6.108853e-06 ; 0.367703 -6.108853e-06 0.000000e+00 4.340587e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 64 + CD2_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 1.556610e-06 ; 0.328107 -1.556610e-06 0.000000e+00 4.941677e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 65 + CD2_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 1.029435e-05 ; 0.384046 -1.029435e-05 0.000000e+00 5.308435e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 42 66 + CD2_GB_1_Protein_5 C_GB_1_Protein_8 1 0.000000e+00 5.327958e-06 ; 0.363535 -5.327958e-06 0.000000e+00 1.218325e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 67 + CD2_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 1.692043e-06 ; 0.330396 -1.692043e-06 0.000000e+00 1.196882e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 68 + CD2_GB_1_Protein_5 N_GB_1_Protein_9 1 0.000000e+00 2.919924e-06 ; 0.345765 -2.919924e-06 0.000000e+00 7.516075e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 69 + CD2_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 1.396194e-05 ; 0.393924 -1.396194e-05 0.000000e+00 2.335885e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 70 + CD2_GB_1_Protein_5 CA_GB_1_Protein_10 1 0.000000e+00 2.591970e-05 ; 0.414765 -2.591970e-05 0.000000e+00 9.277625e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 74 + CD2_GB_1_Protein_5 CG_GB_1_Protein_10 1 0.000000e+00 1.206228e-05 ; 0.389152 -1.206228e-05 0.000000e+00 6.572875e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 76 + CD2_GB_1_Protein_5 CD_GB_1_Protein_10 1 0.000000e+00 1.237130e-05 ; 0.389973 -1.237130e-05 0.000000e+00 8.078650e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 77 + CD2_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 1.323989e-05 ; 0.392184 -1.323989e-05 0.000000e+00 1.442560e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 78 + CD2_GB_1_Protein_5 NZ_GB_1_Protein_10 1 0.000000e+00 5.388024e-06 ; 0.363875 -5.388024e-06 0.000000e+00 1.348892e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 42 79 + CD2_GB_1_Protein_5 O_GB_1_Protein_10 1 0.000000e+00 1.510037e-06 ; 0.327277 -1.510037e-06 0.000000e+00 4.719775e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 81 + CD2_GB_1_Protein_5 CA_GB_1_Protein_11 1 0.000000e+00 2.457323e-05 ; 0.412926 -2.457323e-05 0.000000e+00 5.998075e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 83 + CD2_GB_1_Protein_5 CB_GB_1_Protein_11 1 0.000000e+00 2.671311e-05 ; 0.415809 -2.671311e-05 0.000000e+00 1.199650e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 84 + CD2_GB_1_Protein_5 CG2_GB_1_Protein_11 1 0.000000e+00 1.011045e-05 ; 0.383470 -1.011045e-05 0.000000e+00 1.774405e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 86 + CD2_GB_1_Protein_5 CG_GB_1_Protein_12 1 0.000000e+00 2.475372e-05 ; 0.413178 -2.475372e-05 0.000000e+00 6.359225e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 92 + CD2_GB_1_Protein_5 CD1_GB_1_Protein_12 1 0.000000e+00 9.288894e-06 ; 0.380771 -9.288894e-06 0.000000e+00 8.508775e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 93 + CD2_GB_1_Protein_5 CD2_GB_1_Protein_12 1 0.000000e+00 9.272757e-06 ; 0.380716 -9.272757e-06 0.000000e+00 8.386825e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 94 + CD2_GB_1_Protein_5 CD_GB_1_Protein_13 1 0.000000e+00 1.171235e-05 ; 0.388198 -1.171235e-05 0.000000e+00 5.203700e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 101 + CD2_GB_1_Protein_5 CE_GB_1_Protein_13 1 0.000000e+00 1.249274e-05 ; 0.390291 -1.249274e-05 0.000000e+00 8.760750e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 102 + CD2_GB_1_Protein_5 NZ_GB_1_Protein_13 1 0.000000e+00 4.765085e-06 ; 0.360169 -4.765085e-06 0.000000e+00 4.893275e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 42 103 CD2_GB_1_Protein_5 CA_GB_1_Protein_15 1 9.885152e-03 1.596048e-04 ; 0.502740 1.530596e-01 6.848168e-02 1.960225e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 111 + CD2_GB_1_Protein_5 CG_GB_1_Protein_15 1 0.000000e+00 1.166483e-05 ; 0.388067 -1.166483e-05 0.000000e+00 5.041250e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 113 + CD2_GB_1_Protein_5 CD_GB_1_Protein_15 1 0.000000e+00 4.805256e-06 ; 0.360421 -4.805256e-06 0.000000e+00 5.204975e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 114 + CD2_GB_1_Protein_5 OE2_GB_1_Protein_15 1 0.000000e+00 1.260290e-06 ; 0.322383 -1.260290e-06 0.000000e+00 5.997425e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 42 116 CD2_GB_1_Protein_5 C_GB_1_Protein_15 1 2.280490e-03 1.810842e-05 ; 0.446658 7.179854e-02 4.795140e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 117 CD2_GB_1_Protein_5 N_GB_1_Protein_16 1 2.622727e-03 1.478923e-05 ; 0.421890 1.162788e-01 2.055392e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 119 CD2_GB_1_Protein_5 CA_GB_1_Protein_16 1 1.437947e-02 2.452099e-04 ; 0.507340 2.108083e-01 4.531274e-01 1.848875e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 120 @@ -2380,7 +3020,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_5 C_GB_1_Protein_30 1 3.481787e-03 1.300580e-05 ; 0.393903 2.330277e-01 9.375015e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 225 CD2_GB_1_Protein_5 O_GB_1_Protein_30 1 1.183337e-03 1.502836e-06 ; 0.329079 2.329406e-01 9.348330e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 42 226 CD2_GB_1_Protein_5 CA_GB_1_Protein_31 1 9.467603e-03 1.856610e-04 ; 0.519294 1.206978e-01 2.375153e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 228 - CD2_GB_1_Protein_5 N_GB_1_Protein_33 1 0.000000e+00 3.086774e-06 ; 0.347370 -3.086774e-06 1.745275e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 245 CD2_GB_1_Protein_5 CA_GB_1_Protein_33 1 1.083446e-02 1.325697e-04 ; 0.480035 2.213656e-01 6.400980e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 246 CD2_GB_1_Protein_5 CB_GB_1_Protein_33 1 2.776191e-03 8.285879e-06 ; 0.379444 2.325413e-01 9.226993e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 247 CD2_GB_1_Protein_5 CG_GB_1_Protein_33 1 3.193623e-03 1.120751e-05 ; 0.389826 2.275088e-01 7.826095e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 248 @@ -2393,18 +3032,10 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_5 N_GB_1_Protein_34 1 3.580054e-03 1.564411e-05 ; 0.404337 2.048181e-01 3.724736e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 257 CD2_GB_1_Protein_5 CA_GB_1_Protein_34 1 9.241178e-03 9.309956e-05 ; 0.464733 2.293227e-01 8.304661e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 258 CD2_GB_1_Protein_5 CB_GB_1_Protein_34 1 5.069099e-03 2.877031e-05 ; 0.422347 2.232836e-01 6.815581e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 259 - CD2_GB_1_Protein_5 ND2_GB_1_Protein_37 1 0.000000e+00 6.430138e-06 ; 0.369277 -6.430138e-06 2.846500e-05 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 42 283 - CD2_GB_1_Protein_5 CB_GB_1_Protein_39 1 0.000000e+00 2.646450e-05 ; 0.415485 -2.646450e-05 1.891975e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 292 - CD2_GB_1_Protein_5 CG1_GB_1_Protein_39 1 0.000000e+00 9.859329e-06 ; 0.382667 -9.859329e-06 1.477425e-04 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 293 - CD2_GB_1_Protein_5 CG2_GB_1_Protein_39 1 0.000000e+00 9.580431e-06 ; 0.381753 -9.580431e-06 1.896100e-04 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 294 - CD2_GB_1_Protein_5 CD2_GB_1_Protein_43 1 0.000000e+00 7.345115e-06 ; 0.373393 -7.345115e-06 6.455000e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 323 CD2_GB_1_Protein_5 CZ2_GB_1_Protein_43 1 4.098117e-03 2.612814e-05 ; 0.430613 1.606942e-01 8.791568e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 327 CD2_GB_1_Protein_5 CZ3_GB_1_Protein_43 1 2.977475e-03 1.214988e-05 ; 0.399749 1.824165e-01 1.789596e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 328 CD2_GB_1_Protein_5 CH2_GB_1_Protein_43 1 2.889918e-03 9.897898e-06 ; 0.388248 2.109444e-01 4.551497e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 329 - CD2_GB_1_Protein_5 CA_GB_1_Protein_52 1 0.000000e+00 4.401499e-05 ; 0.433478 -4.401499e-05 6.425000e-07 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 396 CD2_GB_1_Protein_5 CB_GB_1_Protein_52 1 7.319062e-03 9.841124e-05 ; 0.487639 1.360837e-01 3.929481e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 42 397 - CD2_GB_1_Protein_5 C_GB_1_Protein_52 1 0.000000e+00 7.230562e-06 ; 0.372905 -7.230562e-06 7.777500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 42 404 - CD2_GB_1_Protein_5 N_GB_1_Protein_54 1 0.000000e+00 2.875091e-06 ; 0.345319 -2.875091e-06 3.159275e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 42 413 CD2_GB_1_Protein_5 CA_GB_1_Protein_54 1 6.772594e-03 1.167948e-04 ; 0.508290 9.818083e-02 1.136870e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 414 CD2_GB_1_Protein_5 CB_GB_1_Protein_54 1 1.023984e-02 1.319465e-04 ; 0.484192 1.986681e-01 3.045788e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 42 415 CD2_GB_1_Protein_5 CG1_GB_1_Protein_54 1 2.900431e-03 1.110186e-05 ; 0.395508 1.894389e-01 2.251892e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 42 416 @@ -2419,34 +3050,33 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_5 CG_GB_1_Protein_7 1 0.000000e+00 2.090224e-05 ; 0.407395 -2.090224e-05 6.120802e-01 3.073909e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 56 C_GB_1_Protein_5 CD1_GB_1_Protein_7 1 0.000000e+00 6.765413e-06 ; 0.370844 -6.765413e-06 1.556002e-01 4.040277e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 57 C_GB_1_Protein_5 CD2_GB_1_Protein_7 1 0.000000e+00 2.368731e-05 ; 0.411664 -2.368731e-05 2.436739e-02 9.576058e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 58 + C_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 1.774581e-06 ; 0.331710 -1.774581e-06 0.000000e+00 3.797153e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 59 + C_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 6.033942e-07 ; 0.303191 -6.033942e-07 0.000000e+00 3.155710e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 60 + C_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 1.945460e-06 ; 0.334261 -1.945460e-06 0.000000e+00 4.254397e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 43 61 + C_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 5.958369e-06 ; 0.366939 -5.958369e-06 0.000000e+00 6.291372e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 62 + C_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 3.491624e-06 ; 0.350956 -3.491624e-06 0.000000e+00 6.346297e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 43 63 + C_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 2.965663e-06 ; 0.346213 -2.965663e-06 0.000000e+00 1.356000e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 64 + C_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 9.873259e-07 ; 0.315892 -9.873259e-07 0.000000e+00 2.033217e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 65 + C_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 3.247234e-06 ; 0.348840 -3.247234e-06 0.000000e+00 3.133695e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 43 66 + C_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 9.115591e-07 ; 0.313797 -9.115591e-07 0.000000e+00 1.005100e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 68 + C_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 6.379694e-06 ; 0.369034 -6.379694e-06 0.000000e+00 4.837375e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 43 70 C_GB_1_Protein_5 O_GB_1_Protein_14 1 1.952658e-03 6.249033e-06 ; 0.383882 1.525385e-01 6.732385e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 109 - C_GB_1_Protein_5 N_GB_1_Protein_15 1 0.000000e+00 2.200606e-06 ; 0.337711 -2.200606e-06 1.340250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 43 110 C_GB_1_Protein_5 CA_GB_1_Protein_15 1 3.566942e-03 1.353518e-05 ; 0.394937 2.350000e-01 1.000000e+00 2.000600e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 111 C_GB_1_Protein_5 CB_GB_1_Protein_15 1 4.567121e-03 2.309724e-05 ; 0.414304 2.257694e-01 7.393109e-01 9.494750e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 43 112 C_GB_1_Protein_5 CG_GB_1_Protein_15 1 4.685787e-03 2.585557e-05 ; 0.420367 2.123004e-01 4.757997e-01 1.993575e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 43 113 - C_GB_1_Protein_5 CD_GB_1_Protein_15 1 0.000000e+00 3.148213e-06 ; 0.347941 -3.148213e-06 8.997750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 114 C_GB_1_Protein_5 C_GB_1_Protein_15 1 5.241270e-03 3.022657e-05 ; 0.423473 2.272083e-01 7.749523e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 117 C_GB_1_Protein_5 N_GB_1_Protein_16 1 2.144161e-03 4.891462e-06 ; 0.362825 2.349719e-01 9.990822e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 43 119 C_GB_1_Protein_5 CA_GB_1_Protein_16 1 7.575079e-03 6.105746e-05 ; 0.447774 2.349501e-01 9.983676e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 120 C_GB_1_Protein_5 CB_GB_1_Protein_16 1 1.035337e-02 1.295280e-04 ; 0.481815 2.068903e-01 3.986058e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 121 - C_GB_1_Protein_5 OG1_GB_1_Protein_16 1 0.000000e+00 1.302832e-06 ; 0.323276 -1.302832e-06 1.549000e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 43 122 C_GB_1_Protein_5 CG2_GB_1_Protein_16 1 5.265069e-03 3.173578e-05 ; 0.426603 2.183730e-01 5.803887e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 123 C_GB_1_Protein_5 C_GB_1_Protein_16 1 5.259409e-03 3.070600e-05 ; 0.424340 2.252115e-01 7.259379e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 124 C_GB_1_Protein_5 O_GB_1_Protein_16 1 1.472111e-03 2.305981e-06 ; 0.340789 2.349444e-01 9.981837e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 125 - C_GB_1_Protein_5 CE1_GB_1_Protein_30 1 0.000000e+00 3.617626e-06 ; 0.351994 -3.617626e-06 2.243250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 222 - C_GB_1_Protein_5 CE2_GB_1_Protein_30 1 0.000000e+00 4.182210e-06 ; 0.356274 -4.182210e-06 4.220000e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 223 - C_GB_1_Protein_5 CZ_GB_1_Protein_30 1 0.000000e+00 3.289559e-06 ; 0.349217 -3.289559e-06 5.922250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 224 - C_GB_1_Protein_5 CA_GB_1_Protein_51 1 0.000000e+00 1.591226e-05 ; 0.398239 -1.591226e-05 8.484500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 389 C_GB_1_Protein_5 CG2_GB_1_Protein_51 1 5.839554e-03 4.134773e-05 ; 0.438206 2.061805e-01 3.894545e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 392 - C_GB_1_Protein_5 N_GB_1_Protein_52 1 0.000000e+00 1.850090e-06 ; 0.332863 -1.850090e-06 8.004500e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 43 395 C_GB_1_Protein_5 CA_GB_1_Protein_52 1 1.200801e-02 1.561831e-04 ; 0.484946 2.308067e-01 8.717864e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 396 C_GB_1_Protein_5 CB_GB_1_Protein_52 1 8.049535e-03 7.973384e-05 ; 0.463424 2.031603e-01 3.528075e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 43 397 C_GB_1_Protein_5 C_GB_1_Protein_52 1 5.098641e-03 2.796308e-05 ; 0.419941 2.324149e-01 9.188899e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 43 404 C_GB_1_Protein_5 O_GB_1_Protein_52 1 9.206752e-04 9.017491e-07 ; 0.315135 2.349996e-01 9.999884e-01 2.001050e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 43 405 C_GB_1_Protein_5 CA_GB_1_Protein_53 1 1.141312e-02 1.571274e-04 ; 0.489562 2.072513e-01 4.033415e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 407 - C_GB_1_Protein_5 CB_GB_1_Protein_53 1 0.000000e+00 1.548124e-05 ; 0.397329 -1.548124e-05 1.093725e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 43 408 - C_GB_1_Protein_5 CG1_GB_1_Protein_54 1 0.000000e+00 7.814529e-06 ; 0.375326 -7.814529e-06 3.007500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 416 - C_GB_1_Protein_5 CG2_GB_1_Protein_54 1 0.000000e+00 7.350134e-06 ; 0.373415 -7.350134e-06 6.402500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 43 417 O_GB_1_Protein_5 O_GB_1_Protein_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 44 O_GB_1_Protein_5 CB_GB_1_Protein_6 1 0.000000e+00 7.387940e-06 ; 0.373574 -7.387940e-06 1.000000e+00 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 44 47 O_GB_1_Protein_5 CG1_GB_1_Protein_6 1 0.000000e+00 1.932537e-06 ; 0.334075 -1.932537e-06 9.891027e-01 5.007088e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 44 48 @@ -2460,10 +3090,20 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_5 CG_GB_1_Protein_7 1 0.000000e+00 2.454518e-05 ; 0.412886 -2.454518e-05 2.837316e-01 3.396077e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 44 56 O_GB_1_Protein_5 CD1_GB_1_Protein_7 1 0.000000e+00 6.408199e-06 ; 0.369171 -6.408199e-06 1.578866e-01 6.925667e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 44 57 O_GB_1_Protein_5 CD2_GB_1_Protein_7 1 0.000000e+00 2.664633e-05 ; 0.415722 -2.664633e-05 6.490605e-03 1.453274e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 44 58 - O_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 60 - O_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 65 - O_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 68 - O_GB_1_Protein_5 O_GB_1_Protein_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 72 + O_GB_1_Protein_5 C_GB_1_Protein_7 1 0.000000e+00 5.651526e-07 ; 0.301542 -5.651526e-07 0.000000e+00 2.298748e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 44 59 + O_GB_1_Protein_5 O_GB_1_Protein_7 1 0.000000e+00 7.276317e-06 ; 0.373101 -7.276317e-06 0.000000e+00 9.026288e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 44 60 + O_GB_1_Protein_5 N_GB_1_Protein_8 1 0.000000e+00 5.668279e-07 ; 0.301616 -5.668279e-07 0.000000e+00 5.983415e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 44 61 + O_GB_1_Protein_5 CA_GB_1_Protein_8 1 0.000000e+00 3.477172e-06 ; 0.350834 -3.477172e-06 0.000000e+00 9.903947e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 44 62 + O_GB_1_Protein_5 CB_GB_1_Protein_8 1 0.000000e+00 3.104483e-06 ; 0.347535 -3.104483e-06 0.000000e+00 8.245455e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 44 63 + O_GB_1_Protein_5 CG_GB_1_Protein_8 1 0.000000e+00 1.041374e-06 ; 0.317298 -1.041374e-06 0.000000e+00 3.360862e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 44 64 + O_GB_1_Protein_5 OD1_GB_1_Protein_8 1 0.000000e+00 6.245687e-06 ; 0.368382 -6.245687e-06 0.000000e+00 1.878882e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 44 65 + O_GB_1_Protein_5 ND2_GB_1_Protein_8 1 0.000000e+00 5.414257e-06 ; 0.364023 -5.414257e-06 0.000000e+00 5.012033e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 44 66 + O_GB_1_Protein_5 C_GB_1_Protein_8 1 0.000000e+00 9.643303e-07 ; 0.315272 -9.643303e-07 0.000000e+00 1.641795e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 44 67 + O_GB_1_Protein_5 O_GB_1_Protein_8 1 0.000000e+00 1.487792e-05 ; 0.396015 -1.487792e-05 0.000000e+00 7.185057e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 44 68 + O_GB_1_Protein_5 N_GB_1_Protein_9 1 0.000000e+00 5.109749e-07 ; 0.299020 -5.109749e-07 0.000000e+00 7.524150e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 44 69 + O_GB_1_Protein_5 CA_GB_1_Protein_9 1 0.000000e+00 2.290234e-06 ; 0.338836 -2.290234e-06 0.000000e+00 1.304405e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 44 70 + O_GB_1_Protein_5 O_GB_1_Protein_9 1 0.000000e+00 3.065381e-06 ; 0.347169 -3.065381e-06 0.000000e+00 5.410975e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 44 72 + O_GB_1_Protein_5 CE_GB_1_Protein_10 1 0.000000e+00 2.078741e-06 ; 0.336111 -2.078741e-06 0.000000e+00 5.821225e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 44 78 O_GB_1_Protein_5 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 81 O_GB_1_Protein_5 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 88 O_GB_1_Protein_5 O_GB_1_Protein_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 96 @@ -2507,7 +3147,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_5 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 235 O_GB_1_Protein_5 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 241 O_GB_1_Protein_5 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 244 - O_GB_1_Protein_5 CE2_GB_1_Protein_33 1 0.000000e+00 1.005527e-06 ; 0.316373 -1.005527e-06 8.695750e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 44 252 O_GB_1_Protein_5 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 256 O_GB_1_Protein_5 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 261 O_GB_1_Protein_5 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 266 @@ -2538,7 +3177,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_5 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 371 O_GB_1_Protein_5 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 378 O_GB_1_Protein_5 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 387 - O_GB_1_Protein_5 CG2_GB_1_Protein_51 1 0.000000e+00 1.543438e-06 ; 0.327874 -1.543438e-06 3.740325e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 44 392 O_GB_1_Protein_5 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 394 O_GB_1_Protein_5 O_GB_1_Protein_52 1 5.348816e-03 3.076239e-05 ; 0.423279 2.325066e-01 9.216516e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 44 405 O_GB_1_Protein_5 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 412 @@ -2554,16 +3192,17 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 1.019906e-05 ; 0.383748 -1.019906e-05 5.054800e-01 1.754318e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 56 N_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 4.809123e-06 ; 0.360445 -4.809123e-06 7.790493e-02 1.666320e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 45 57 N_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 7.376797e-06 ; 0.373527 -7.376797e-06 1.309642e-02 1.943575e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 45 58 - N_GB_1_Protein_6 C_GB_1_Protein_14 1 0.000000e+00 2.167215e-06 ; 0.337281 -2.167215e-06 1.589000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 45 108 + N_GB_1_Protein_6 C_GB_1_Protein_7 1 0.000000e+00 9.512297e-07 ; 0.314913 -9.512297e-07 0.000000e+00 3.214134e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 45 59 + N_GB_1_Protein_6 O_GB_1_Protein_7 1 0.000000e+00 2.592472e-07 ; 0.282581 -2.592472e-07 0.000000e+00 1.357842e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 45 60 + N_GB_1_Protein_6 N_GB_1_Protein_8 1 0.000000e+00 9.734066e-07 ; 0.315518 -9.734066e-07 0.000000e+00 1.083492e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 45 61 + N_GB_1_Protein_6 CA_GB_1_Protein_8 1 0.000000e+00 7.704879e-06 ; 0.374884 -7.704879e-06 0.000000e+00 5.221050e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 62 + N_GB_1_Protein_6 CB_GB_1_Protein_8 1 0.000000e+00 3.797905e-06 ; 0.353423 -3.797905e-06 0.000000e+00 5.904275e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 45 63 + N_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 4.859819e-07 ; 0.297773 -4.859819e-07 0.000000e+00 5.041400e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 45 65 N_GB_1_Protein_6 O_GB_1_Protein_14 1 1.249697e-03 3.555810e-06 ; 0.376434 1.098022e-01 1.662867e-02 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 45 109 N_GB_1_Protein_6 CA_GB_1_Protein_15 1 6.743506e-03 4.857899e-05 ; 0.439468 2.340254e-01 9.686137e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 111 N_GB_1_Protein_6 CB_GB_1_Protein_15 1 4.593306e-03 2.760074e-05 ; 0.426382 1.911042e-01 2.377999e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 45 112 N_GB_1_Protein_6 CG_GB_1_Protein_15 1 4.188848e-03 2.610076e-05 ; 0.428970 1.680645e-01 1.118931e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 45 113 - N_GB_1_Protein_6 CB_GB_1_Protein_16 1 0.000000e+00 1.139801e-05 ; 0.387319 -1.139801e-05 9.442500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 121 - N_GB_1_Protein_6 CG2_GB_1_Protein_16 1 0.000000e+00 3.053800e-06 ; 0.347059 -3.053800e-06 1.914300e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 45 123 - N_GB_1_Protein_6 CA_GB_1_Protein_51 1 0.000000e+00 1.272304e-05 ; 0.390885 -1.272304e-05 2.460000e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 389 N_GB_1_Protein_6 CG2_GB_1_Protein_51 1 3.996450e-03 1.777674e-05 ; 0.405536 2.246139e-01 7.118789e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 45 392 - N_GB_1_Protein_6 N_GB_1_Protein_52 1 0.000000e+00 9.161401e-07 ; 0.313928 -9.161401e-07 3.196375e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 45 395 N_GB_1_Protein_6 CA_GB_1_Protein_52 1 7.625164e-03 6.198615e-05 ; 0.448409 2.345005e-01 9.837877e-01 9.219750e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 396 N_GB_1_Protein_6 CB_GB_1_Protein_52 1 5.651031e-03 4.263081e-05 ; 0.442860 1.872716e-01 2.097722e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 45 397 N_GB_1_Protein_6 C_GB_1_Protein_52 1 1.888348e-03 3.793505e-06 ; 0.355216 2.349977e-01 9.999247e-01 1.972350e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 45 404 @@ -2572,9 +3211,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_6 CA_GB_1_Protein_53 1 3.847212e-03 1.574580e-05 ; 0.399948 2.349998e-01 9.999949e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 407 N_GB_1_Protein_6 CB_GB_1_Protein_53 1 8.045142e-03 7.803105e-05 ; 0.461802 2.073671e-01 4.048733e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 408 N_GB_1_Protein_6 OG1_GB_1_Protein_53 1 7.768202e-04 2.144330e-06 ; 0.374537 7.035411e-02 4.573777e-03 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 45 409 - N_GB_1_Protein_6 C_GB_1_Protein_53 1 0.000000e+00 1.832160e-06 ; 0.332593 -1.832160e-06 8.770750e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 45 411 - N_GB_1_Protein_6 CA_GB_1_Protein_54 1 0.000000e+00 9.978994e-06 ; 0.383052 -9.978994e-06 3.987250e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 45 414 - N_GB_1_Protein_6 CG1_GB_1_Protein_54 1 0.000000e+00 3.286807e-06 ; 0.349192 -3.286807e-06 9.961500e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 45 416 CA_GB_1_Protein_6 CB_GB_1_Protein_7 1 0.000000e+00 3.551449e-05 ; 0.425795 -3.551449e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 55 CA_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 4.773591e-05 ; 0.436419 -4.773591e-05 9.985911e-01 9.961748e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 56 CA_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 1.282622e-05 ; 0.391148 -1.282622e-05 2.660572e-01 1.986821e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 57 @@ -2587,11 +3223,20 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_6 CG_GB_1_Protein_8 1 0.000000e+00 1.676388e-05 ; 0.399974 -1.676388e-05 2.213066e-01 2.502671e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 64 CA_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 8.877935e-06 ; 0.379338 -8.877935e-06 5.564579e-02 2.672019e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 46 65 CA_GB_1_Protein_6 ND2_GB_1_Protein_8 1 2.552200e-03 2.294995e-05 ; 0.456014 7.095578e-02 4.963143e-01 4.868880e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 46 66 - CA_GB_1_Protein_6 CA_GB_1_Protein_13 1 0.000000e+00 6.612627e-05 ; 0.448433 -6.612627e-05 4.279900e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 98 + CA_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 7.194241e-06 ; 0.372748 -7.194241e-06 0.000000e+00 1.499092e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 67 + CA_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 2.545962e-06 ; 0.341839 -2.545962e-06 0.000000e+00 1.922899e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 46 68 + CA_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 4.040445e-06 ; 0.355251 -4.040445e-06 0.000000e+00 9.339060e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 46 69 + CA_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 2.065963e-05 ; 0.406999 -2.065963e-05 0.000000e+00 1.893103e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 70 + CA_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 4.261898e-06 ; 0.356835 -4.261898e-06 0.000000e+00 5.593150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 46 72 + CA_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 3.667037e-05 ; 0.426933 -3.667037e-05 0.000000e+00 1.480167e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 77 + CA_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 3.768688e-05 ; 0.427907 -3.768688e-05 0.000000e+00 1.892407e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 78 + CA_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 1.397447e-05 ; 0.393953 -1.397447e-05 0.000000e+00 7.910825e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 46 79 + CA_GB_1_Protein_6 CB_GB_1_Protein_11 1 0.000000e+00 6.628715e-05 ; 0.448524 -6.628715e-05 0.000000e+00 4.986050e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 84 + CA_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 2.681226e-05 ; 0.415937 -2.681226e-05 0.000000e+00 1.238807e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 86 + CA_GB_1_Protein_6 CG_GB_1_Protein_12 1 0.000000e+00 6.750646e-05 ; 0.449206 -6.750646e-05 0.000000e+00 5.752675e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 92 + CA_GB_1_Protein_6 CD1_GB_1_Protein_12 1 0.000000e+00 2.416802e-05 ; 0.412354 -2.416802e-05 0.000000e+00 5.260250e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 93 CA_GB_1_Protein_6 CG_GB_1_Protein_13 1 5.303075e-03 9.389332e-05 ; 0.510526 7.487915e-02 5.303697e-03 1.997900e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 100 CA_GB_1_Protein_6 CE_GB_1_Protein_13 1 5.755035e-03 9.245692e-05 ; 0.502322 8.955639e-02 8.573375e-03 2.025750e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 102 - CA_GB_1_Protein_6 C_GB_1_Protein_13 1 0.000000e+00 1.671710e-05 ; 0.399880 -1.671710e-05 5.280750e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 104 - CA_GB_1_Protein_6 O_GB_1_Protein_13 1 0.000000e+00 4.492419e-06 ; 0.358404 -4.492419e-06 2.443400e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 46 105 CA_GB_1_Protein_6 CA_GB_1_Protein_14 1 1.713492e-02 3.438196e-04 ; 0.521284 2.134880e-01 4.946534e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 107 CA_GB_1_Protein_6 C_GB_1_Protein_14 1 5.406132e-03 3.110381e-05 ; 0.423306 2.349090e-01 9.970273e-01 6.975000e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 108 CA_GB_1_Protein_6 O_GB_1_Protein_14 1 1.112171e-03 1.316043e-06 ; 0.325224 2.349705e-01 9.990353e-01 2.000475e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 46 109 @@ -2607,10 +3252,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_6 CA_GB_1_Protein_16 1 2.376123e-02 8.008864e-04 ; 0.568352 1.762409e-01 1.462161e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 120 CA_GB_1_Protein_6 CB_GB_1_Protein_16 1 8.858102e-03 2.759980e-04 ; 0.560954 7.107477e-02 4.682912e-03 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 121 CA_GB_1_Protein_6 CG2_GB_1_Protein_16 1 5.550940e-03 1.005225e-04 ; 0.512448 7.663191e-02 5.616770e-03 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 123 - CA_GB_1_Protein_6 CA_GB_1_Protein_51 1 0.000000e+00 7.211285e-05 ; 0.451684 -7.211285e-05 2.120650e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 389 CA_GB_1_Protein_6 CB_GB_1_Protein_51 1 1.896860e-02 6.397329e-04 ; 0.568409 1.406085e-01 4.556548e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 390 CA_GB_1_Protein_6 CG2_GB_1_Protein_51 1 1.079958e-02 1.248489e-04 ; 0.475514 2.335442e-01 9.534817e-01 1.973200e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 392 - CA_GB_1_Protein_6 N_GB_1_Protein_52 1 0.000000e+00 1.182200e-05 ; 0.388500 -1.182200e-05 6.140000e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 46 395 CA_GB_1_Protein_6 CA_GB_1_Protein_52 1 2.490721e-02 6.625946e-04 ; 0.546370 2.340681e-01 9.699679e-01 8.681000e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 396 CA_GB_1_Protein_6 CB_GB_1_Protein_52 1 1.315285e-02 3.173287e-04 ; 0.537545 1.362920e-01 3.956349e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 46 397 CA_GB_1_Protein_6 C_GB_1_Protein_52 1 6.419793e-03 4.384532e-05 ; 0.435579 2.349952e-01 9.998415e-01 1.998625e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 404 @@ -2626,12 +3269,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_6 CB_GB_1_Protein_54 1 2.330481e-02 6.104150e-04 ; 0.544958 2.224365e-01 6.629253e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 46 415 CA_GB_1_Protein_6 CG1_GB_1_Protein_54 1 1.220226e-02 2.123788e-04 ; 0.509071 1.752709e-01 1.416479e-01 5.140000e-06 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 416 CA_GB_1_Protein_6 CG2_GB_1_Protein_54 1 1.277445e-02 2.366690e-04 ; 0.514399 1.723785e-01 1.288570e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 46 417 - CA_GB_1_Protein_6 C_GB_1_Protein_54 1 0.000000e+00 1.401501e-05 ; 0.394048 -1.401501e-05 2.594550e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 46 418 CB_GB_1_Protein_6 CA_GB_1_Protein_7 1 0.000000e+00 6.031915e-05 ; 0.445012 -6.031915e-05 9.999840e-01 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 54 CB_GB_1_Protein_6 CB_GB_1_Protein_7 1 0.000000e+00 5.802659e-05 ; 0.443577 -5.802659e-05 8.977134e-01 8.941067e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 55 CB_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 1.880730e-04 ; 0.489246 -1.880730e-04 5.656405e-01 4.780087e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 56 CB_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 1.105892e-04 ; 0.468068 -1.105892e-04 2.751047e-02 3.803374e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 57 - CB_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 2.895861e-05 ; 0.418615 -2.895861e-05 7.970750e-05 6.216017e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 58 + CB_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 2.356349e-05 ; 0.411484 -2.356349e-05 7.970750e-05 6.216017e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 58 CB_GB_1_Protein_6 C_GB_1_Protein_7 1 0.000000e+00 1.351870e-05 ; 0.392866 -1.351870e-05 9.934360e-01 8.080494e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 59 CB_GB_1_Protein_6 O_GB_1_Protein_7 1 0.000000e+00 1.691975e-05 ; 0.400282 -1.691975e-05 2.024575e-01 4.016917e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 60 CB_GB_1_Protein_6 N_GB_1_Protein_8 1 0.000000e+00 2.120394e-05 ; 0.407882 -2.120394e-05 2.629089e-01 1.465158e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 61 @@ -2640,13 +3282,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_6 CG_GB_1_Protein_8 1 3.180772e-03 2.973698e-05 ; 0.458980 8.505661e-02 7.310972e-01 4.521323e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 64 CB_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 1.648613e-05 ; 0.399417 -1.648613e-05 3.871002e-01 4.799885e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 65 CB_GB_1_Protein_6 ND2_GB_1_Protein_8 1 1.355469e-03 5.888832e-06 ; 0.403946 7.799918e-02 8.665947e-01 6.751449e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 47 66 + CB_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 9.276210e-06 ; 0.380727 -9.276210e-06 0.000000e+00 2.844329e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 67 + CB_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 4.802478e-06 ; 0.360403 -4.802478e-06 0.000000e+00 3.663603e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 68 + CB_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 5.126218e-06 ; 0.362368 -5.126218e-06 0.000000e+00 1.428115e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 69 + CB_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 2.697137e-05 ; 0.416142 -2.697137e-05 0.000000e+00 3.218679e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 70 + CB_GB_1_Protein_6 C_GB_1_Protein_9 1 0.000000e+00 1.569688e-05 ; 0.397787 -1.569688e-05 0.000000e+00 2.174007e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 71 + CB_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 4.990444e-06 ; 0.361558 -4.990444e-06 0.000000e+00 2.154880e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 72 + CB_GB_1_Protein_6 CA_GB_1_Protein_10 1 0.000000e+00 7.862802e-05 ; 0.454951 -7.862802e-05 0.000000e+00 2.120400e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 74 + CB_GB_1_Protein_6 CB_GB_1_Protein_10 1 0.000000e+00 3.718397e-05 ; 0.427428 -3.718397e-05 0.000000e+00 1.675805e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 75 + CB_GB_1_Protein_6 CG_GB_1_Protein_10 1 0.000000e+00 3.869259e-05 ; 0.428847 -3.869259e-05 0.000000e+00 2.413150e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 76 + CB_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 3.929802e-05 ; 0.429402 -3.929802e-05 0.000000e+00 2.793422e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 77 + CB_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 4.057513e-05 ; 0.430548 -4.057513e-05 0.000000e+00 3.803615e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 78 + CB_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 1.620071e-05 ; 0.398836 -1.620071e-05 0.000000e+00 2.938335e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 47 79 + CB_GB_1_Protein_6 CA_GB_1_Protein_11 1 0.000000e+00 6.859158e-05 ; 0.449803 -6.859158e-05 0.000000e+00 6.533525e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 83 + CB_GB_1_Protein_6 CB_GB_1_Protein_11 1 0.000000e+00 8.023327e-05 ; 0.455718 -8.023327e-05 0.000000e+00 2.559715e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 84 + CB_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 3.040953e-05 ; 0.420324 -3.040953e-05 0.000000e+00 3.972612e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 86 + CB_GB_1_Protein_6 CG_GB_1_Protein_12 1 0.000000e+00 7.386396e-05 ; 0.452588 -7.386396e-05 0.000000e+00 1.212635e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 92 + CB_GB_1_Protein_6 CD1_GB_1_Protein_12 1 0.000000e+00 2.709747e-05 ; 0.416304 -2.709747e-05 0.000000e+00 1.358712e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 93 + CB_GB_1_Protein_6 CD2_GB_1_Protein_12 1 0.000000e+00 2.546111e-05 ; 0.414149 -2.546111e-05 0.000000e+00 7.996875e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 94 CB_GB_1_Protein_6 CG_GB_1_Protein_13 1 5.206028e-03 7.409373e-05 ; 0.492280 9.144743e-02 9.120630e-03 2.156825e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 100 CB_GB_1_Protein_6 CD_GB_1_Protein_13 1 5.267831e-03 7.742725e-05 ; 0.494930 8.960038e-02 8.585725e-03 2.737725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 101 CB_GB_1_Protein_6 CE_GB_1_Protein_13 1 5.657619e-03 6.838261e-05 ; 0.479055 1.170204e-01 2.105881e-02 2.001100e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 102 CB_GB_1_Protein_6 NZ_GB_1_Protein_13 1 5.271214e-03 5.490249e-05 ; 0.467319 1.265229e-01 2.873892e-02 2.898050e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 47 103 - CB_GB_1_Protein_6 C_GB_1_Protein_13 1 0.000000e+00 2.363351e-05 ; 0.411586 -2.363351e-05 8.975000e-07 1.974175e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 104 - CB_GB_1_Protein_6 O_GB_1_Protein_13 1 0.000000e+00 4.513219e-06 ; 0.358542 -4.513219e-06 2.351100e-04 3.995025e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 105 - CB_GB_1_Protein_6 N_GB_1_Protein_14 1 0.000000e+00 8.396217e-06 ; 0.377578 -8.396217e-06 1.988175e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 106 CB_GB_1_Protein_6 CA_GB_1_Protein_14 1 8.822120e-03 1.630922e-04 ; 0.514213 1.193034e-01 2.269216e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 47 107 CB_GB_1_Protein_6 C_GB_1_Protein_14 1 1.000315e-02 1.173025e-04 ; 0.476645 2.132584e-01 4.909500e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 108 CB_GB_1_Protein_6 O_GB_1_Protein_14 1 3.365066e-03 1.218886e-05 ; 0.391888 2.322546e-01 9.140830e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 109 @@ -2657,12 +3314,10 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_6 CD_GB_1_Protein_15 1 7.881322e-03 8.460226e-05 ; 0.469675 1.835508e-01 1.857262e-01 1.536275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 114 CB_GB_1_Protein_6 OE1_GB_1_Protein_15 1 2.482941e-03 1.114323e-05 ; 0.406138 1.383126e-01 4.226775e-02 3.628925e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 47 115 CB_GB_1_Protein_6 OE2_GB_1_Protein_15 1 2.953182e-03 1.549691e-05 ; 0.416862 1.406938e-01 4.569283e-02 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 47 116 - CB_GB_1_Protein_6 N_GB_1_Protein_16 1 0.000000e+00 8.069818e-06 ; 0.376333 -8.069818e-06 2.769175e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 119 - CB_GB_1_Protein_6 CA_GB_1_Protein_16 1 0.000000e+00 8.446721e-05 ; 0.457675 -8.446721e-05 4.978750e-05 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 120 + CB_GB_1_Protein_6 CG2_GB_1_Protein_17 1 0.000000e+00 2.457320e-05 ; 0.412926 -2.457320e-05 0.000000e+00 5.998025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 130 CB_GB_1_Protein_6 CA_GB_1_Protein_51 1 1.738546e-02 5.856347e-04 ; 0.568294 1.290284e-01 3.119431e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 389 CB_GB_1_Protein_6 CB_GB_1_Protein_51 1 2.432155e-02 6.528792e-04 ; 0.547193 2.265112e-01 7.574746e-01 1.396700e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 390 CB_GB_1_Protein_6 CG2_GB_1_Protein_51 1 4.702351e-03 2.353186e-05 ; 0.413577 2.349167e-01 9.972783e-01 2.001025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 392 - CB_GB_1_Protein_6 N_GB_1_Protein_52 1 0.000000e+00 8.372426e-06 ; 0.377489 -8.372426e-06 2.036775e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 395 CB_GB_1_Protein_6 CA_GB_1_Protein_52 1 2.522847e-02 6.940137e-04 ; 0.549431 2.292735e-01 8.291304e-01 1.511100e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 396 CB_GB_1_Protein_6 C_GB_1_Protein_52 1 6.248707e-03 4.155546e-05 ; 0.433650 2.349050e-01 9.968968e-01 2.000725e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 404 CB_GB_1_Protein_6 O_GB_1_Protein_52 1 1.474367e-03 2.312524e-06 ; 0.340863 2.349985e-01 9.999493e-01 1.996550e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 47 405 @@ -2675,15 +3330,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_6 N_GB_1_Protein_54 1 7.706253e-03 6.608109e-05 ; 0.452417 2.246722e-01 7.132392e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 47 413 CB_GB_1_Protein_6 CA_GB_1_Protein_54 1 2.548714e-02 7.634268e-04 ; 0.557281 2.127231e-01 4.824262e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 414 CB_GB_1_Protein_6 CB_GB_1_Protein_54 1 2.052101e-02 6.707033e-04 ; 0.565443 1.569665e-01 7.782038e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 47 415 - CB_GB_1_Protein_6 CG1_GB_1_Protein_54 1 0.000000e+00 3.152858e-05 ; 0.421592 -3.152858e-05 3.668500e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 416 - CB_GB_1_Protein_6 CG2_GB_1_Protein_54 1 0.000000e+00 2.394874e-05 ; 0.412041 -2.394874e-05 4.274025e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 47 417 - CB_GB_1_Protein_6 C_GB_1_Protein_54 1 0.000000e+00 1.322699e-05 ; 0.392153 -1.322699e-05 4.127525e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 47 418 CG1_GB_1_Protein_6 O_GB_1_Protein_6 1 0.000000e+00 1.433072e-05 ; 0.394780 -1.433072e-05 9.988223e-01 9.821125e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 52 CG1_GB_1_Protein_6 N_GB_1_Protein_7 1 0.000000e+00 1.397520e-05 ; 0.393955 -1.397520e-05 9.934022e-01 9.865436e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 48 53 CG1_GB_1_Protein_6 CA_GB_1_Protein_7 1 0.000000e+00 1.496459e-04 ; 0.480016 -1.496459e-04 5.043162e-01 6.756883e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 54 CG1_GB_1_Protein_6 CB_GB_1_Protein_7 1 0.000000e+00 1.326757e-04 ; 0.475225 -1.326757e-04 6.835045e-03 1.333686e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 55 CG1_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 5.004919e-05 ; 0.438144 -5.004919e-05 1.256212e-03 8.025511e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 56 - CG1_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 2.509669e-05 ; 0.413652 -2.509669e-05 3.475000e-07 1.922664e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 57 + CG1_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 1.433564e-05 ; 0.394792 -1.433564e-05 3.475000e-07 1.922664e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 57 + CG1_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 1.374286e-05 ; 0.393405 -1.374286e-05 0.000000e+00 2.682048e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 58 CG1_GB_1_Protein_6 C_GB_1_Protein_7 1 0.000000e+00 1.120161e-05 ; 0.386759 -1.120161e-05 2.007015e-02 2.097469e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 59 CG1_GB_1_Protein_6 O_GB_1_Protein_7 1 0.000000e+00 1.018486e-05 ; 0.383704 -1.018486e-05 1.328284e-02 1.381344e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 60 CG1_GB_1_Protein_6 N_GB_1_Protein_8 1 0.000000e+00 2.200218e-05 ; 0.409140 -2.200218e-05 7.474765e-03 4.442115e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 48 61 @@ -2692,9 +3345,25 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG1_GB_1_Protein_6 CG_GB_1_Protein_8 1 0.000000e+00 2.656986e-06 ; 0.343057 -2.656986e-06 2.130004e-02 3.129431e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 64 CG1_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 2.687231e-06 ; 0.343380 -2.687231e-06 1.682224e-02 2.751634e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 65 CG1_GB_1_Protein_6 ND2_GB_1_Protein_8 1 0.000000e+00 3.781186e-06 ; 0.353294 -3.781186e-06 4.560877e-02 3.783305e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 48 66 + CG1_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 4.334415e-06 ; 0.357337 -4.334415e-06 0.000000e+00 1.643701e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 67 + CG1_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 3.276127e-06 ; 0.349097 -3.276127e-06 0.000000e+00 1.699012e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 68 + CG1_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 2.434048e-06 ; 0.340560 -2.434048e-06 0.000000e+00 7.144362e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 48 69 + CG1_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 1.742361e-05 ; 0.401262 -1.742361e-05 0.000000e+00 1.513067e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 70 + CG1_GB_1_Protein_6 C_GB_1_Protein_9 1 0.000000e+00 7.711866e-06 ; 0.374913 -7.711866e-06 0.000000e+00 2.437702e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 71 + CG1_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 2.339469e-06 ; 0.339437 -2.339469e-06 0.000000e+00 1.573927e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 72 + CG1_GB_1_Protein_6 N_GB_1_Protein_10 1 0.000000e+00 3.732131e-06 ; 0.352909 -3.732131e-06 0.000000e+00 5.145350e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 48 73 + CG1_GB_1_Protein_6 CA_GB_1_Protein_10 1 0.000000e+00 3.614572e-05 ; 0.426420 -3.614572e-05 0.000000e+00 1.303880e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 74 + CG1_GB_1_Protein_6 CB_GB_1_Protein_10 1 0.000000e+00 1.762315e-05 ; 0.401643 -1.762315e-05 0.000000e+00 1.358188e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 75 + CG1_GB_1_Protein_6 CG_GB_1_Protein_10 1 0.000000e+00 1.673004e-05 ; 0.399906 -1.673004e-05 0.000000e+00 8.705175e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 76 + CG1_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 1.812284e-05 ; 0.402580 -1.812284e-05 0.000000e+00 1.741987e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 77 + CG1_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 1.886926e-05 ; 0.403936 -1.886926e-05 0.000000e+00 2.526385e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 78 + CG1_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 7.749052e-06 ; 0.375063 -7.749052e-06 0.000000e+00 2.561457e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 48 79 + CG1_GB_1_Protein_6 CA_GB_1_Protein_11 1 0.000000e+00 3.202727e-05 ; 0.422143 -3.202727e-05 0.000000e+00 4.818600e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 83 + CG1_GB_1_Protein_6 CB_GB_1_Protein_11 1 0.000000e+00 3.856706e-05 ; 0.428731 -3.856706e-05 0.000000e+00 2.341035e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 84 + CG1_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 1.433786e-05 ; 0.394797 -1.433786e-05 0.000000e+00 3.002117e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 86 + CG1_GB_1_Protein_6 CD1_GB_1_Protein_12 1 0.000000e+00 1.328918e-05 ; 0.392306 -1.328918e-05 0.000000e+00 1.490817e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 93 + CG1_GB_1_Protein_6 CD2_GB_1_Protein_12 1 0.000000e+00 1.167453e-05 ; 0.388094 -1.167453e-05 0.000000e+00 5.073975e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 94 CG1_GB_1_Protein_6 CE_GB_1_Protein_13 1 0.000000e+00 3.327513e-05 ; 0.423490 -3.327513e-05 7.492612e-03 7.997700e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 102 - CG1_GB_1_Protein_6 C_GB_1_Protein_13 1 0.000000e+00 6.503663e-06 ; 0.369627 -6.503663e-06 3.724125e-04 1.999775e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 104 - CG1_GB_1_Protein_6 O_GB_1_Protein_13 1 0.000000e+00 2.452130e-06 ; 0.340770 -2.452130e-06 8.656750e-05 2.000725e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 105 CG1_GB_1_Protein_6 CA_GB_1_Protein_14 1 3.920510e-03 4.315498e-05 ; 0.471644 8.904184e-02 8.430237e-03 2.133300e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 48 107 CG1_GB_1_Protein_6 C_GB_1_Protein_14 1 2.792655e-03 1.507689e-05 ; 0.418841 1.293191e-01 3.149245e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 108 CG1_GB_1_Protein_6 O_GB_1_Protein_14 1 1.148028e-03 1.940772e-06 ; 0.345147 1.697738e-01 1.183296e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 48 109 @@ -2705,8 +3374,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG1_GB_1_Protein_6 CD_GB_1_Protein_15 1 3.730795e-03 1.635072e-05 ; 0.404535 2.128168e-01 4.839073e-01 1.270925e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 114 CG1_GB_1_Protein_6 OE1_GB_1_Protein_15 1 1.097220e-03 1.661713e-06 ; 0.338878 1.811220e-01 1.715374e-01 8.593500e-05 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 48 115 CG1_GB_1_Protein_6 OE2_GB_1_Protein_15 1 1.058431e-03 1.546911e-06 ; 0.336874 1.810503e-01 1.711356e-01 3.974625e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 48 116 - CG1_GB_1_Protein_6 N_GB_1_Protein_16 1 0.000000e+00 3.879712e-06 ; 0.354052 -3.879712e-06 2.988900e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 48 119 - CG1_GB_1_Protein_6 CA_GB_1_Protein_16 1 0.000000e+00 3.774770e-05 ; 0.427964 -3.774770e-05 1.090425e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 120 + CG1_GB_1_Protein_6 CG2_GB_1_Protein_17 1 0.000000e+00 1.192570e-05 ; 0.388783 -1.192570e-05 0.000000e+00 6.000150e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 130 CG1_GB_1_Protein_6 CA_GB_1_Protein_51 1 1.738349e-02 3.722053e-04 ; 0.526956 2.029698e-01 3.506142e-01 8.277500e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 389 CG1_GB_1_Protein_6 CB_GB_1_Protein_51 1 1.031517e-02 1.137477e-04 ; 0.471785 2.338571e-01 9.632941e-01 1.998375e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 390 CG1_GB_1_Protein_6 OG1_GB_1_Protein_51 1 2.269192e-03 1.504221e-05 ; 0.433418 8.557974e-02 7.527332e-03 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 48 391 @@ -2720,12 +3388,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG1_GB_1_Protein_6 OG1_GB_1_Protein_53 1 1.885730e-03 3.921617e-06 ; 0.357271 2.266907e-01 7.619382e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 48 409 CG1_GB_1_Protein_6 CG2_GB_1_Protein_53 1 6.415324e-03 4.639330e-05 ; 0.439750 2.217797e-01 6.488304e-01 3.996000e-05 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 48 410 CG1_GB_1_Protein_6 C_GB_1_Protein_53 1 2.423792e-03 1.780075e-05 ; 0.440884 8.250727e-02 6.807370e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 48 411 - CG1_GB_1_Protein_6 CB_GB_1_Protein_54 1 0.000000e+00 5.561439e-05 ; 0.442010 -5.561439e-05 1.452500e-06 1.200000e-06 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 48 415 CG2_GB_1_Protein_6 O_GB_1_Protein_6 1 0.000000e+00 4.255942e-06 ; 0.356793 -4.255942e-06 9.993659e-01 9.324721e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 52 CG2_GB_1_Protein_6 N_GB_1_Protein_7 1 0.000000e+00 2.797822e-06 ; 0.344536 -2.797822e-06 9.999883e-01 9.882494e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 53 CG2_GB_1_Protein_6 CA_GB_1_Protein_7 1 0.000000e+00 1.558424e-05 ; 0.397549 -1.558424e-05 9.974717e-01 8.340143e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 54 CG2_GB_1_Protein_6 CB_GB_1_Protein_7 1 0.000000e+00 4.909750e-05 ; 0.437443 -4.909750e-05 1.631520e-01 2.196496e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 55 CG2_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 3.629760e-05 ; 0.426570 -3.629760e-05 2.331497e-03 9.576883e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 56 + CG2_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 1.869458e-05 ; 0.403623 -1.869458e-05 0.000000e+00 2.012536e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 57 + CG2_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 1.311948e-05 ; 0.391886 -1.311948e-05 0.000000e+00 2.983026e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 58 CG2_GB_1_Protein_6 C_GB_1_Protein_7 1 0.000000e+00 3.884566e-06 ; 0.354089 -3.884566e-06 9.642206e-01 4.397083e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 59 CG2_GB_1_Protein_6 O_GB_1_Protein_7 1 0.000000e+00 7.923969e-06 ; 0.375761 -7.923969e-06 6.119458e-01 2.909406e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 60 CG2_GB_1_Protein_6 N_GB_1_Protein_8 1 0.000000e+00 1.274633e-05 ; 0.390945 -1.274633e-05 5.894495e-01 1.199800e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 61 @@ -2734,6 +3403,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG2_GB_1_Protein_6 CG_GB_1_Protein_8 1 5.942252e-04 1.094770e-06 ; 0.350129 8.063421e-02 9.004424e-01 6.435635e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 64 CG2_GB_1_Protein_6 OD1_GB_1_Protein_8 1 2.606515e-04 2.047194e-07 ; 0.303750 8.296621e-02 8.153042e-01 5.399032e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 65 CG2_GB_1_Protein_6 ND2_GB_1_Protein_8 1 3.301171e-04 3.450636e-07 ; 0.318570 7.895448e-02 9.026077e-01 6.815608e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 49 66 + CG2_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 5.610754e-06 ; 0.365106 -5.610754e-06 0.000000e+00 4.154011e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 67 + CG2_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 5.481451e-06 ; 0.364397 -5.481451e-06 0.000000e+00 3.948396e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 68 + CG2_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 3.206015e-06 ; 0.348469 -3.206015e-06 0.000000e+00 2.025385e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 69 + CG2_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 2.541905e-05 ; 0.414092 -2.541905e-05 0.000000e+00 3.037977e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 70 + CG2_GB_1_Protein_6 C_GB_1_Protein_9 1 0.000000e+00 3.107265e-06 ; 0.347561 -3.107265e-06 0.000000e+00 6.803870e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 71 + CG2_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 1.942111e-06 ; 0.334213 -1.942111e-06 0.000000e+00 4.298432e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 72 + CG2_GB_1_Protein_6 N_GB_1_Protein_10 1 0.000000e+00 3.093194e-06 ; 0.347430 -3.093194e-06 0.000000e+00 1.221650e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 73 + CG2_GB_1_Protein_6 CA_GB_1_Protein_10 1 0.000000e+00 3.079532e-05 ; 0.420766 -3.079532e-05 0.000000e+00 4.501415e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 74 + CG2_GB_1_Protein_6 CB_GB_1_Protein_10 1 0.000000e+00 1.465035e-05 ; 0.395507 -1.465035e-05 0.000000e+00 4.870750e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 75 + CG2_GB_1_Protein_6 CG_GB_1_Protein_10 1 0.000000e+00 1.484688e-05 ; 0.395946 -1.484688e-05 0.000000e+00 4.216867e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 76 + CG2_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 2.818710e-05 ; 0.417674 -2.818710e-05 0.000000e+00 5.577997e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 77 + CG2_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 1.643749e-05 ; 0.399319 -1.643749e-05 0.000000e+00 5.053280e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 78 + CG2_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 6.071507e-06 ; 0.367515 -6.071507e-06 0.000000e+00 4.103505e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 49 79 + CG2_GB_1_Protein_6 C_GB_1_Protein_10 1 0.000000e+00 4.921405e-06 ; 0.361139 -4.921405e-06 0.000000e+00 6.287675e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 80 + CG2_GB_1_Protein_6 O_GB_1_Protein_10 1 0.000000e+00 1.605044e-06 ; 0.328945 -1.605044e-06 0.000000e+00 7.671450e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 81 + CG2_GB_1_Protein_6 CA_GB_1_Protein_11 1 0.000000e+00 2.697402e-05 ; 0.416146 -2.697402e-05 0.000000e+00 1.305450e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 83 + CG2_GB_1_Protein_6 CB_GB_1_Protein_11 1 0.000000e+00 3.028071e-05 ; 0.420175 -3.028071e-05 0.000000e+00 3.810242e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 84 + CG2_GB_1_Protein_6 OG1_GB_1_Protein_11 1 0.000000e+00 2.437049e-06 ; 0.340595 -2.437049e-06 0.000000e+00 1.735965e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 49 85 + CG2_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 1.102775e-05 ; 0.386255 -1.102775e-05 0.000000e+00 4.031225e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 86 + CG2_GB_1_Protein_6 CG_GB_1_Protein_12 1 0.000000e+00 2.720419e-05 ; 0.416441 -2.720419e-05 0.000000e+00 1.406505e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 92 + CG2_GB_1_Protein_6 CD1_GB_1_Protein_12 1 0.000000e+00 9.994436e-06 ; 0.383101 -9.994436e-06 0.000000e+00 1.599487e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 93 + CG2_GB_1_Protein_6 CD2_GB_1_Protein_12 1 0.000000e+00 9.172191e-06 ; 0.380370 -9.172191e-06 0.000000e+00 7.665250e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 94 CG2_GB_1_Protein_6 CA_GB_1_Protein_13 1 5.372031e-03 7.907058e-05 ; 0.495047 9.124354e-02 9.059982e-03 2.053225e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 98 CG2_GB_1_Protein_6 CB_GB_1_Protein_13 1 2.939622e-03 3.070257e-05 ; 0.467535 7.036362e-02 4.575200e-03 2.001100e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 99 CG2_GB_1_Protein_6 CG_GB_1_Protein_13 1 1.449165e-03 4.113711e-06 ; 0.376287 1.276267e-01 2.979588e-02 3.980050e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 49 100 @@ -2751,12 +3442,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG2_GB_1_Protein_6 CD_GB_1_Protein_15 1 3.573690e-03 2.038377e-05 ; 0.422696 1.566352e-01 7.698126e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 114 CG2_GB_1_Protein_6 OE1_GB_1_Protein_15 1 1.152352e-03 2.773992e-06 ; 0.366089 1.196755e-01 2.297014e-02 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 49 115 CG2_GB_1_Protein_6 OE2_GB_1_Protein_15 1 8.389904e-04 1.407213e-06 ; 0.344694 1.250530e-01 2.738937e-02 2.614500e-05 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 49 116 - CG2_GB_1_Protein_6 C_GB_1_Protein_15 1 0.000000e+00 5.164445e-06 ; 0.362592 -5.164445e-06 2.242700e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 117 - CG2_GB_1_Protein_6 N_GB_1_Protein_16 1 0.000000e+00 3.925732e-06 ; 0.354400 -3.925732e-06 1.661250e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 119 + CG2_GB_1_Protein_6 CB_GB_1_Protein_17 1 0.000000e+00 2.450858e-05 ; 0.412835 -2.450858e-05 0.000000e+00 5.873775e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 128 CG2_GB_1_Protein_6 CB_GB_1_Protein_51 1 5.392296e-03 6.208177e-05 ; 0.475188 1.170910e-01 2.110746e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 390 CG2_GB_1_Protein_6 CG2_GB_1_Protein_51 1 1.050467e-03 1.897435e-06 ; 0.348978 1.453911e-01 5.328425e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 49 392 - CG2_GB_1_Protein_6 C_GB_1_Protein_51 1 0.000000e+00 6.528152e-06 ; 0.369742 -6.528152e-06 2.438750e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 393 - CG2_GB_1_Protein_6 N_GB_1_Protein_52 1 0.000000e+00 3.297097e-06 ; 0.349283 -3.297097e-06 9.678250e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 395 CG2_GB_1_Protein_6 CA_GB_1_Protein_52 1 6.995796e-03 1.131675e-04 ; 0.502899 1.081167e-01 1.573641e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 396 CG2_GB_1_Protein_6 C_GB_1_Protein_52 1 1.612705e-03 5.660228e-06 ; 0.389834 1.148724e-01 1.962950e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 404 CG2_GB_1_Protein_6 O_GB_1_Protein_52 1 5.549956e-04 6.120494e-07 ; 0.321427 1.258150e-01 2.808089e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 49 405 @@ -2768,17 +3456,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG2_GB_1_Protein_6 C_GB_1_Protein_53 1 3.167697e-03 2.130286e-05 ; 0.434459 1.177578e-01 2.157305e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 411 CG2_GB_1_Protein_6 N_GB_1_Protein_54 1 2.737119e-03 1.583992e-05 ; 0.423718 1.182427e-01 2.191808e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 49 413 CG2_GB_1_Protein_6 CA_GB_1_Protein_54 1 7.181545e-03 1.405935e-04 ; 0.519148 9.170868e-02 9.198930e-03 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 414 - CG2_GB_1_Protein_6 CB_GB_1_Protein_54 1 0.000000e+00 4.983568e-05 ; 0.437987 -4.983568e-05 9.750000e-08 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 415 - CG2_GB_1_Protein_6 C_GB_1_Protein_54 1 0.000000e+00 6.242239e-06 ; 0.368365 -6.242239e-06 3.883250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 49 418 - CG2_GB_1_Protein_6 CA_GB_1_Protein_55 1 0.000000e+00 4.108473e-05 ; 0.430996 -4.108473e-05 1.660000e-06 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 421 - CG2_GB_1_Protein_6 CB_GB_1_Protein_55 1 0.000000e+00 2.646140e-05 ; 0.415481 -2.646140e-05 1.893875e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 49 422 - CG2_GB_1_Protein_6 OG1_GB_1_Protein_55 1 0.000000e+00 2.545124e-06 ; 0.341829 -2.545124e-06 8.085000e-05 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 49 423 CD_GB_1_Protein_6 C_GB_1_Protein_6 1 0.000000e+00 1.450357e-05 ; 0.395175 -1.450357e-05 9.213209e-01 9.490282e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 51 CD_GB_1_Protein_6 O_GB_1_Protein_6 1 0.000000e+00 1.509257e-05 ; 0.396488 -1.509257e-05 1.058807e-02 2.315366e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 52 CD_GB_1_Protein_6 N_GB_1_Protein_7 1 0.000000e+00 5.353463e-06 ; 0.363680 -5.353463e-06 6.264024e-02 2.476054e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 50 53 CD_GB_1_Protein_6 CA_GB_1_Protein_7 1 0.000000e+00 2.760745e-05 ; 0.416951 -2.760745e-05 1.229082e-02 1.616269e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 54 CD_GB_1_Protein_6 CB_GB_1_Protein_7 1 0.000000e+00 6.626175e-06 ; 0.370202 -6.626175e-06 1.203205e-03 2.608262e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 55 - CD_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 4.457696e-05 ; 0.433936 -4.457696e-05 1.625000e-06 3.335995e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 56 + CD_GB_1_Protein_6 CG_GB_1_Protein_7 1 0.000000e+00 2.716435e-05 ; 0.416390 -2.716435e-05 1.625000e-06 3.335995e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 56 + CD_GB_1_Protein_6 CD1_GB_1_Protein_7 1 0.000000e+00 6.079166e-06 ; 0.367553 -6.079166e-06 0.000000e+00 7.659785e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 57 + CD_GB_1_Protein_6 CD2_GB_1_Protein_7 1 0.000000e+00 8.852980e-06 ; 0.379249 -8.852980e-06 0.000000e+00 8.800330e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 58 CD_GB_1_Protein_6 C_GB_1_Protein_7 1 0.000000e+00 4.701416e-06 ; 0.359765 -4.701416e-06 4.835185e-03 3.490960e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 59 CD_GB_1_Protein_6 O_GB_1_Protein_7 1 0.000000e+00 2.279247e-06 ; 0.338701 -2.279247e-06 3.736172e-03 4.567266e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 60 CD_GB_1_Protein_6 N_GB_1_Protein_8 1 0.000000e+00 1.416085e-06 ; 0.325530 -1.416085e-06 8.857225e-04 8.501977e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 50 61 @@ -2787,6 +3472,28 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_6 CG_GB_1_Protein_8 1 0.000000e+00 4.784890e-06 ; 0.360293 -4.784890e-06 1.494677e-02 1.859464e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 64 CD_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 5.442416e-06 ; 0.364180 -5.442416e-06 1.462919e-02 1.900898e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 65 CD_GB_1_Protein_6 ND2_GB_1_Protein_8 1 0.000000e+00 1.932715e-06 ; 0.334078 -1.932715e-06 3.256879e-02 2.599360e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 50 66 + CD_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 2.790076e-06 ; 0.344457 -2.790076e-06 0.000000e+00 8.110757e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 67 + CD_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 3.712440e-06 ; 0.352754 -3.712440e-06 0.000000e+00 1.275772e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 68 + CD_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 1.675056e-06 ; 0.330118 -1.675056e-06 0.000000e+00 4.613200e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 50 69 + CD_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 1.402142e-05 ; 0.394063 -1.402142e-05 0.000000e+00 1.460843e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 70 + CD_GB_1_Protein_6 C_GB_1_Protein_9 1 0.000000e+00 5.829936e-06 ; 0.366273 -5.829936e-06 0.000000e+00 2.757170e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 71 + CD_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 1.825057e-06 ; 0.332486 -1.825057e-06 0.000000e+00 2.362652e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 72 + CD_GB_1_Protein_6 N_GB_1_Protein_10 1 0.000000e+00 3.007046e-06 ; 0.346613 -3.007046e-06 0.000000e+00 9.595375e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 50 73 + CD_GB_1_Protein_6 CA_GB_1_Protein_10 1 0.000000e+00 2.920108e-05 ; 0.418906 -2.920108e-05 0.000000e+00 2.685767e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 74 + CD_GB_1_Protein_6 CB_GB_1_Protein_10 1 0.000000e+00 1.388569e-05 ; 0.393744 -1.388569e-05 0.000000e+00 2.219965e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 75 + CD_GB_1_Protein_6 CG_GB_1_Protein_10 1 0.000000e+00 1.426303e-05 ; 0.394625 -1.426303e-05 0.000000e+00 2.855842e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 76 + CD_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 1.491752e-05 ; 0.396103 -1.491752e-05 0.000000e+00 4.420445e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 77 + CD_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 1.294209e-05 ; 0.391442 -1.294209e-05 0.000000e+00 5.340132e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 78 + CD_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 6.124309e-06 ; 0.367780 -6.124309e-06 0.000000e+00 4.471802e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 50 79 + CD_GB_1_Protein_6 CA_GB_1_Protein_11 1 0.000000e+00 2.768705e-05 ; 0.417052 -2.768705e-05 0.000000e+00 1.644642e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 83 + CD_GB_1_Protein_6 CB_GB_1_Protein_11 1 0.000000e+00 2.995118e-05 ; 0.419792 -2.995118e-05 0.000000e+00 3.424480e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 84 + CD_GB_1_Protein_6 OG1_GB_1_Protein_11 1 0.000000e+00 2.174053e-06 ; 0.337370 -2.174053e-06 0.000000e+00 6.556450e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 50 85 + CD_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 1.100395e-05 ; 0.386185 -1.100395e-05 0.000000e+00 3.946325e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 86 + CD_GB_1_Protein_6 CA_GB_1_Protein_12 1 0.000000e+00 2.384075e-05 ; 0.411886 -2.384075e-05 0.000000e+00 4.731125e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 90 + CD_GB_1_Protein_6 CB_GB_1_Protein_12 1 0.000000e+00 1.215462e-05 ; 0.389399 -1.215462e-05 0.000000e+00 6.990750e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 91 + CD_GB_1_Protein_6 CG_GB_1_Protein_12 1 0.000000e+00 2.819736e-05 ; 0.417687 -2.819736e-05 0.000000e+00 1.940275e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 92 + CD_GB_1_Protein_6 CD1_GB_1_Protein_12 1 0.000000e+00 1.023841e-05 ; 0.383872 -1.023841e-05 0.000000e+00 1.989607e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 93 + CD_GB_1_Protein_6 CD2_GB_1_Protein_12 1 0.000000e+00 9.875435e-06 ; 0.382719 -9.875435e-06 0.000000e+00 1.437960e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 94 CD_GB_1_Protein_6 CE_GB_1_Protein_13 1 0.000000e+00 9.171706e-06 ; 0.380368 -9.171706e-06 7.933505e-03 9.823550e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 102 CD_GB_1_Protein_6 NZ_GB_1_Protein_13 1 0.000000e+00 1.270194e-05 ; 0.390831 -1.270194e-05 6.632672e-03 1.062417e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 50 103 CD_GB_1_Protein_6 CA_GB_1_Protein_14 1 0.000000e+00 1.791291e-05 ; 0.402189 -1.791291e-05 4.546160e-03 6.450700e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 107 @@ -2800,12 +3507,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_6 OE1_GB_1_Protein_15 1 7.565247e-04 7.739579e-07 ; 0.317431 1.848711e-01 1.939257e-01 4.284500e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 50 115 CD_GB_1_Protein_6 OE2_GB_1_Protein_15 1 7.710623e-04 7.949740e-07 ; 0.317841 1.869675e-01 2.076952e-01 3.906050e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 50 116 CD_GB_1_Protein_6 C_GB_1_Protein_15 1 2.982698e-03 2.427400e-05 ; 0.448493 9.162567e-02 9.173977e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 117 - CD_GB_1_Protein_6 CA_GB_1_Protein_16 1 0.000000e+00 2.760979e-05 ; 0.416954 -2.760979e-05 1.305550e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 120 + CD_GB_1_Protein_6 CB_GB_1_Protein_16 1 0.000000e+00 2.456983e-05 ; 0.412921 -2.456983e-05 0.000000e+00 5.991475e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 121 + CD_GB_1_Protein_6 OG1_GB_1_Protein_16 1 0.000000e+00 2.132114e-06 ; 0.336822 -2.132114e-06 0.000000e+00 5.613500e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 50 122 + CD_GB_1_Protein_6 CB_GB_1_Protein_17 1 0.000000e+00 2.546369e-05 ; 0.414152 -2.546369e-05 0.000000e+00 8.003575e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 128 + CD_GB_1_Protein_6 CG2_GB_1_Protein_17 1 0.000000e+00 8.939068e-06 ; 0.379555 -8.939068e-06 0.000000e+00 6.222350e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 130 CD_GB_1_Protein_6 CA_GB_1_Protein_51 1 1.217322e-02 2.200486e-04 ; 0.512293 1.683575e-01 1.129711e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 389 CD_GB_1_Protein_6 CB_GB_1_Protein_51 1 7.192364e-03 5.639969e-05 ; 0.445726 2.293013e-01 8.298852e-01 1.999025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 390 CD_GB_1_Protein_6 OG1_GB_1_Protein_51 1 2.499339e-03 1.126637e-05 ; 0.406437 1.386138e-01 4.268633e-02 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 50 391 CD_GB_1_Protein_6 CG2_GB_1_Protein_51 1 1.095260e-03 1.280623e-06 ; 0.324577 2.341820e-01 9.735880e-01 2.000625e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 50 392 - CD_GB_1_Protein_6 CB_GB_1_Protein_52 1 0.000000e+00 1.323697e-05 ; 0.392177 -1.323697e-05 1.454475e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 50 397 CD_GB_1_Protein_6 C_GB_1_Protein_52 1 2.979326e-03 1.856306e-05 ; 0.428965 1.195436e-01 2.287127e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 50 404 CD_GB_1_Protein_6 O_GB_1_Protein_52 1 1.587055e-03 3.802333e-06 ; 0.365799 1.656050e-01 1.032411e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 50 405 CD_GB_1_Protein_6 CA_GB_1_Protein_53 1 9.572726e-03 1.048033e-04 ; 0.471219 2.185929e-01 5.845813e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 50 407 @@ -2822,21 +3531,20 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_6 CG_GB_1_Protein_8 1 0.000000e+00 2.960959e-06 ; 0.346167 -2.960959e-06 2.922773e-01 5.127730e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 51 64 C_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 1.303197e-06 ; 0.323284 -1.303197e-06 4.229845e-02 4.387152e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 51 65 C_GB_1_Protein_6 ND2_GB_1_Protein_8 1 0.000000e+00 2.078332e-06 ; 0.336106 -2.078332e-06 4.425472e-01 6.926522e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 51 66 - C_GB_1_Protein_6 CG_GB_1_Protein_13 1 0.000000e+00 6.420110e-06 ; 0.369228 -6.420110e-06 4.121700e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 100 - C_GB_1_Protein_6 CD_GB_1_Protein_13 1 0.000000e+00 7.737891e-06 ; 0.375018 -7.737891e-06 8.323250e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 101 - C_GB_1_Protein_6 NZ_GB_1_Protein_13 1 0.000000e+00 3.429242e-06 ; 0.350429 -3.429242e-06 3.898750e-05 1.999375e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 51 103 - C_GB_1_Protein_6 O_GB_1_Protein_13 1 0.000000e+00 1.343245e-06 ; 0.324100 -1.343245e-06 3.762500e-06 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 51 105 - C_GB_1_Protein_6 N_GB_1_Protein_14 1 0.000000e+00 1.773682e-06 ; 0.331696 -1.773682e-06 1.181750e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 51 106 + C_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 1.647250e-06 ; 0.329658 -1.647250e-06 0.000000e+00 2.545773e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 51 67 + C_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 5.212286e-07 ; 0.299515 -5.212286e-07 0.000000e+00 1.718734e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 51 68 + C_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 9.395325e-07 ; 0.314588 -9.395325e-07 0.000000e+00 1.195531e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 51 69 + C_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 3.565946e-06 ; 0.351572 -3.565946e-06 0.000000e+00 1.070758e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 70 + C_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 6.513513e-06 ; 0.369673 -6.513513e-06 0.000000e+00 5.690675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 77 + C_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 6.655851e-06 ; 0.370340 -6.655851e-06 0.000000e+00 6.764100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 78 C_GB_1_Protein_6 CA_GB_1_Protein_14 1 3.665278e-03 3.593408e-05 ; 0.462629 9.346462e-02 9.742947e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 107 C_GB_1_Protein_6 C_GB_1_Protein_14 1 5.215634e-03 3.083409e-05 ; 0.425227 2.205581e-01 6.234067e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 51 108 C_GB_1_Protein_6 O_GB_1_Protein_14 1 1.221791e-03 1.589505e-06 ; 0.330403 2.347858e-01 9.930148e-01 1.358000e-05 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 51 109 - C_GB_1_Protein_6 N_GB_1_Protein_15 1 0.000000e+00 1.794669e-06 ; 0.332021 -1.794669e-06 1.061825e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 51 110 C_GB_1_Protein_6 CA_GB_1_Protein_15 1 8.847140e-03 8.387739e-05 ; 0.460052 2.332926e-01 9.456632e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 51 111 C_GB_1_Protein_6 CB_GB_1_Protein_15 1 6.230498e-03 5.683602e-05 ; 0.457106 1.707505e-01 1.221723e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 112 C_GB_1_Protein_6 CG_GB_1_Protein_15 1 3.932357e-03 3.851465e-05 ; 0.462554 1.003737e-01 1.221441e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 51 113 C_GB_1_Protein_6 C_GB_1_Protein_52 1 4.678018e-03 3.137900e-05 ; 0.434273 1.743511e-01 1.374484e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 51 404 C_GB_1_Protein_6 O_GB_1_Protein_52 1 2.028505e-03 4.405700e-06 ; 0.359865 2.334947e-01 9.519389e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 51 405 - C_GB_1_Protein_6 N_GB_1_Protein_53 1 0.000000e+00 1.969246e-06 ; 0.334599 -1.969246e-06 4.360000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 51 406 C_GB_1_Protein_6 CA_GB_1_Protein_53 1 3.686571e-03 1.445830e-05 ; 0.397115 2.350000e-01 1.000000e+00 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 51 407 C_GB_1_Protein_6 CB_GB_1_Protein_53 1 8.657356e-03 8.077079e-05 ; 0.458823 2.319831e-01 9.059981e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 51 408 C_GB_1_Protein_6 OG1_GB_1_Protein_53 1 1.299581e-03 4.686224e-06 ; 0.391595 9.009976e-02 8.727170e-03 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 51 409 @@ -2862,9 +3570,19 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_6 CG_GB_1_Protein_8 1 0.000000e+00 3.569388e-06 ; 0.351600 -3.569388e-06 1.061167e-01 1.100916e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 52 64 O_GB_1_Protein_6 OD1_GB_1_Protein_8 1 0.000000e+00 3.262989e-05 ; 0.422800 -3.262989e-05 2.056035e-01 2.417805e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 52 65 O_GB_1_Protein_6 ND2_GB_1_Protein_8 1 0.000000e+00 2.287127e-06 ; 0.338798 -2.287127e-06 3.368676e-01 1.012327e-01 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 52 66 - O_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 68 - O_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 72 - O_GB_1_Protein_6 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 81 + O_GB_1_Protein_6 C_GB_1_Protein_8 1 0.000000e+00 6.367784e-07 ; 0.304555 -6.367784e-07 0.000000e+00 2.212132e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 52 67 + O_GB_1_Protein_6 O_GB_1_Protein_8 1 0.000000e+00 1.080517e-05 ; 0.385599 -1.080517e-05 0.000000e+00 7.291119e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 52 68 + O_GB_1_Protein_6 N_GB_1_Protein_9 1 0.000000e+00 5.658952e-07 ; 0.301575 -5.658952e-07 0.000000e+00 1.325998e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 52 69 + O_GB_1_Protein_6 CA_GB_1_Protein_9 1 0.000000e+00 2.150270e-06 ; 0.337060 -2.150270e-06 0.000000e+00 1.137380e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 70 + O_GB_1_Protein_6 C_GB_1_Protein_9 1 0.000000e+00 8.836909e-07 ; 0.312986 -8.836909e-07 0.000000e+00 7.756525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 52 71 + O_GB_1_Protein_6 O_GB_1_Protein_9 1 0.000000e+00 3.992656e-06 ; 0.354899 -3.992656e-06 0.000000e+00 6.412525e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 52 72 + O_GB_1_Protein_6 CB_GB_1_Protein_10 1 0.000000e+00 2.076487e-06 ; 0.336081 -2.076487e-06 0.000000e+00 5.771400e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 75 + O_GB_1_Protein_6 CG_GB_1_Protein_10 1 0.000000e+00 2.176994e-06 ; 0.337408 -2.176994e-06 0.000000e+00 8.468350e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 76 + O_GB_1_Protein_6 CD_GB_1_Protein_10 1 0.000000e+00 2.260063e-06 ; 0.338462 -2.260063e-06 0.000000e+00 1.162590e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 77 + O_GB_1_Protein_6 CE_GB_1_Protein_10 1 0.000000e+00 2.297532e-06 ; 0.338926 -2.297532e-06 0.000000e+00 1.341232e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 78 + O_GB_1_Protein_6 NZ_GB_1_Protein_10 1 0.000000e+00 8.417355e-07 ; 0.311720 -8.417355e-07 0.000000e+00 5.270075e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 52 79 + O_GB_1_Protein_6 O_GB_1_Protein_10 1 0.000000e+00 3.176268e-06 ; 0.348198 -3.176268e-06 0.000000e+00 7.189725e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 52 81 + O_GB_1_Protein_6 CG2_GB_1_Protein_11 1 0.000000e+00 1.707634e-06 ; 0.330648 -1.707634e-06 0.000000e+00 1.296195e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 52 86 O_GB_1_Protein_6 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 88 O_GB_1_Protein_6 O_GB_1_Protein_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 96 O_GB_1_Protein_6 O_GB_1_Protein_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 105 @@ -2927,8 +3645,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_6 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 378 O_GB_1_Protein_6 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 387 O_GB_1_Protein_6 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 394 - O_GB_1_Protein_6 CA_GB_1_Protein_52 1 0.000000e+00 4.364480e-06 ; 0.357543 -4.364480e-06 3.096425e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 52 396 - O_GB_1_Protein_6 CB_GB_1_Protein_52 1 0.000000e+00 2.826680e-06 ; 0.344831 -2.826680e-06 2.074000e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 52 397 O_GB_1_Protein_6 C_GB_1_Protein_52 1 2.697866e-03 8.471208e-06 ; 0.382667 2.148006e-01 5.163608e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 52 404 O_GB_1_Protein_6 O_GB_1_Protein_52 1 7.924138e-04 6.679995e-07 ; 0.307353 2.350000e-01 1.000000e+00 1.999800e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 52 405 O_GB_1_Protein_6 N_GB_1_Protein_53 1 2.045232e-03 5.730371e-06 ; 0.375468 1.824914e-01 1.793984e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 52 406 @@ -2957,11 +3673,18 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 1.777303e-06 ; 0.331752 -1.777303e-06 1.318323e-01 1.760854e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 64 N_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 8.103762e-07 ; 0.310735 -8.103762e-07 3.322327e-02 1.752063e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 53 65 N_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 2.179716e-06 ; 0.337443 -2.179716e-06 1.586401e-01 2.594959e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 53 66 - N_GB_1_Protein_7 CG_GB_1_Protein_12 1 0.000000e+00 9.945894e-06 ; 0.382946 -9.945894e-06 4.123500e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 92 + N_GB_1_Protein_7 C_GB_1_Protein_8 1 0.000000e+00 9.938096e-07 ; 0.316064 -9.938096e-07 0.000000e+00 3.696222e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 67 + N_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 2.797704e-07 ; 0.284381 -2.797704e-07 0.000000e+00 1.326915e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 53 68 + N_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 4.893922e-07 ; 0.297946 -4.893922e-07 0.000000e+00 1.192883e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 53 69 + N_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 4.514029e-06 ; 0.358548 -4.514029e-06 0.000000e+00 2.640722e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 70 + N_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 4.883100e-07 ; 0.297891 -4.883100e-07 0.000000e+00 5.233000e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 53 72 + N_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 3.729583e-06 ; 0.352889 -3.729583e-06 0.000000e+00 5.118000e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 76 + N_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 3.986979e-06 ; 0.354857 -3.986979e-06 0.000000e+00 8.768575e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 77 + N_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 4.131219e-06 ; 0.355910 -4.131219e-06 0.000000e+00 1.185667e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 78 + N_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 1.658996e-06 ; 0.329853 -1.658996e-06 0.000000e+00 9.913525e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 53 79 + N_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 2.761760e-06 ; 0.344164 -2.761760e-06 0.000000e+00 4.824225e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 53 86 N_GB_1_Protein_7 CA_GB_1_Protein_13 1 6.258258e-03 6.625355e-05 ; 0.468590 1.477875e-01 5.763077e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 98 - N_GB_1_Protein_7 NZ_GB_1_Protein_13 1 0.000000e+00 2.497649e-06 ; 0.341293 -2.497649e-06 2.930000e-06 1.736800e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 53 103 N_GB_1_Protein_7 C_GB_1_Protein_13 1 1.558958e-03 7.377409e-06 ; 0.409743 8.235785e-02 6.774167e-03 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 104 - N_GB_1_Protein_7 O_GB_1_Protein_13 1 0.000000e+00 4.860061e-07 ; 0.297774 -4.860061e-07 4.152175e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 53 105 N_GB_1_Protein_7 N_GB_1_Protein_14 1 2.656362e-03 8.584036e-06 ; 0.384504 2.055053e-01 3.809438e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 53 106 N_GB_1_Protein_7 CA_GB_1_Protein_14 1 4.720390e-03 2.411672e-05 ; 0.415008 2.309817e-01 8.767940e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 107 N_GB_1_Protein_7 C_GB_1_Protein_14 1 1.582925e-03 2.666003e-06 ; 0.344932 2.349632e-01 9.987981e-01 9.085250e-05 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 108 @@ -2970,15 +3693,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_7 CA_GB_1_Protein_15 1 4.860030e-03 2.517982e-05 ; 0.415977 2.345121e-01 9.841614e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 111 N_GB_1_Protein_7 CB_GB_1_Protein_15 1 4.466867e-03 2.968308e-05 ; 0.433595 1.680494e-01 1.118379e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 112 N_GB_1_Protein_7 CG_GB_1_Protein_15 1 2.296790e-03 1.668987e-05 ; 0.440104 7.901865e-02 6.073007e-03 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 53 113 - N_GB_1_Protein_7 CG2_GB_1_Protein_16 1 0.000000e+00 3.078431e-06 ; 0.347291 -3.078431e-06 1.786575e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 53 123 - N_GB_1_Protein_7 CE2_GB_1_Protein_33 1 0.000000e+00 2.223720e-06 ; 0.338005 -2.223720e-06 1.191250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 252 N_GB_1_Protein_7 CA_GB_1_Protein_53 1 6.532216e-03 7.655491e-05 ; 0.476598 1.393439e-01 4.371850e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 407 - N_GB_1_Protein_7 CB_GB_1_Protein_53 1 0.000000e+00 1.108779e-05 ; 0.386430 -1.108779e-05 1.293750e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 408 N_GB_1_Protein_7 CA_GB_1_Protein_54 1 8.676504e-03 9.686650e-05 ; 0.472757 1.942925e-01 2.639486e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 414 N_GB_1_Protein_7 CB_GB_1_Protein_54 1 7.613302e-03 6.729797e-05 ; 0.454714 2.153199e-01 5.252101e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 53 415 N_GB_1_Protein_7 CG1_GB_1_Protein_54 1 3.453267e-03 1.598751e-05 ; 0.408249 1.864745e-01 2.043717e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 53 416 N_GB_1_Protein_7 CG2_GB_1_Protein_54 1 2.193996e-03 1.433620e-05 ; 0.432381 8.394168e-02 7.134495e-03 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 53 417 - N_GB_1_Protein_7 C_GB_1_Protein_54 1 0.000000e+00 1.895597e-06 ; 0.333538 -1.895597e-06 6.347000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 53 418 N_GB_1_Protein_7 O_GB_1_Protein_54 1 1.690380e-03 4.592616e-06 ; 0.373548 1.555424e-01 7.427723e-02 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 53 419 CA_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 3.933974e-05 ; 0.429440 -3.933974e-05 9.999994e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 63 CA_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 8.341279e-06 ; 0.377372 -8.341279e-06 9.217449e-01 6.307285e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 64 @@ -2988,6 +3707,21 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 3.297272e-05 ; 0.423168 -3.297272e-05 4.336341e-02 6.392767e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 54 68 CA_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 5.619754e-06 ; 0.365154 -5.619754e-06 9.824499e-01 4.949239e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 54 69 CA_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 3.279039e-05 ; 0.422973 -3.279039e-05 7.976239e-01 2.585183e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 70 + CA_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 6.941417e-06 ; 0.371638 -6.941417e-06 0.000000e+00 1.305539e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 71 + CA_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 3.458954e-06 ; 0.350681 -3.458954e-06 0.000000e+00 3.191577e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 54 72 + CA_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 3.166234e-06 ; 0.348106 -3.166234e-06 0.000000e+00 4.558507e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 54 73 + CA_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 3.894027e-05 ; 0.429075 -3.894027e-05 0.000000e+00 1.653183e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 74 + CA_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 2.221415e-05 ; 0.409467 -2.221415e-05 0.000000e+00 1.876873e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 75 + CA_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 2.262882e-05 ; 0.410099 -2.262882e-05 0.000000e+00 1.577552e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 76 + CA_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 2.449432e-05 ; 0.412815 -2.449432e-05 0.000000e+00 1.372945e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 77 + CA_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 2.488051e-05 ; 0.413353 -2.488051e-05 0.000000e+00 1.047510e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 78 + CA_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 1.306907e-05 ; 0.391760 -1.306907e-05 0.000000e+00 5.709697e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 54 79 + CA_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 1.390936e-05 ; 0.393800 -1.390936e-05 0.000000e+00 7.584000e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 80 + CA_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 4.964511e-06 ; 0.361401 -4.964511e-06 0.000000e+00 2.053870e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 54 81 + CA_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 8.048425e-05 ; 0.455837 -8.048425e-05 0.000000e+00 2.636190e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 83 + CA_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 3.053206e-05 ; 0.420465 -3.053206e-05 0.000000e+00 6.365540e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 84 + CA_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 7.025947e-06 ; 0.372014 -7.025947e-06 0.000000e+00 2.580430e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 54 85 + CA_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 1.729608e-05 ; 0.401017 -1.729608e-05 0.000000e+00 7.419527e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 54 86 CA_GB_1_Protein_7 CA_GB_1_Protein_12 1 1.905540e-02 5.574918e-04 ; 0.555099 1.628313e-01 9.428350e-02 1.355000e-06 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 90 CA_GB_1_Protein_7 CB_GB_1_Protein_12 1 1.051987e-02 1.852316e-04 ; 0.510056 1.493638e-01 6.068121e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 91 CA_GB_1_Protein_7 CG_GB_1_Protein_12 1 1.513771e-02 3.301300e-04 ; 0.528572 1.735303e-01 2.663782e-01 9.110050e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 92 @@ -3010,20 +3744,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_7 N_GB_1_Protein_15 1 7.635889e-03 7.440264e-05 ; 0.462155 1.959165e-01 2.783540e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 54 110 CA_GB_1_Protein_7 CA_GB_1_Protein_15 1 1.715479e-02 3.142492e-04 ; 0.513430 2.341189e-01 9.715812e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 111 CA_GB_1_Protein_7 CB_GB_1_Protein_15 1 1.283505e-02 2.869748e-04 ; 0.530772 1.435130e-01 5.010845e-02 1.572000e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 112 - CA_GB_1_Protein_7 CB_GB_1_Protein_16 1 0.000000e+00 8.196733e-05 ; 0.456531 -8.196733e-05 6.675250e-05 1.628525e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 121 CA_GB_1_Protein_7 CE1_GB_1_Protein_33 1 4.071011e-03 5.063752e-05 ; 0.481351 8.182238e-02 6.656510e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 251 CA_GB_1_Protein_7 CE2_GB_1_Protein_33 1 5.351497e-03 6.848060e-05 ; 0.483632 1.045498e-01 1.400288e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 252 - CA_GB_1_Protein_7 CZ_GB_1_Protein_33 1 0.000000e+00 1.686529e-05 ; 0.400175 -1.686529e-05 4.839250e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 253 - CA_GB_1_Protein_7 OH_GB_1_Protein_33 1 0.000000e+00 5.747500e-06 ; 0.365839 -5.747500e-06 4.504525e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 54 254 - CA_GB_1_Protein_7 CA_GB_1_Protein_34 1 0.000000e+00 7.235299e-05 ; 0.451809 -7.235299e-05 2.061750e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 258 - CA_GB_1_Protein_7 CB_GB_1_Protein_34 1 0.000000e+00 2.890980e-05 ; 0.418556 -2.890980e-05 8.568500e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 54 259 - CA_GB_1_Protein_7 CB_GB_1_Protein_37 1 0.000000e+00 3.922851e-05 ; 0.429339 -3.922851e-05 7.623500e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 280 CA_GB_1_Protein_7 CB_GB_1_Protein_39 1 1.625171e-02 3.055489e-04 ; 0.515660 2.161013e-01 5.388122e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 292 CA_GB_1_Protein_7 CG1_GB_1_Protein_39 1 8.169904e-03 7.601100e-05 ; 0.458610 2.195318e-01 6.028189e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 54 293 CA_GB_1_Protein_7 CG2_GB_1_Protein_39 1 1.020831e-02 1.252646e-04 ; 0.480263 2.079787e-01 4.130569e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 54 294 CA_GB_1_Protein_7 CA_GB_1_Protein_53 1 2.472863e-02 6.605516e-04 ; 0.546745 2.314373e-01 8.899615e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 407 CA_GB_1_Protein_7 CB_GB_1_Protein_53 1 1.978929e-02 6.620631e-04 ; 0.567647 1.478771e-01 5.779992e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 408 - CA_GB_1_Protein_7 OG1_GB_1_Protein_53 1 0.000000e+00 6.607572e-06 ; 0.370115 -6.607572e-06 1.421975e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 54 409 CA_GB_1_Protein_7 CG2_GB_1_Protein_53 1 1.270764e-02 2.208985e-04 ; 0.508965 1.827582e-01 1.809715e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 54 410 CA_GB_1_Protein_7 C_GB_1_Protein_53 1 8.141933e-03 1.255539e-04 ; 0.498904 1.319972e-01 3.437663e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 411 CA_GB_1_Protein_7 N_GB_1_Protein_54 1 5.788475e-03 3.566989e-05 ; 0.428177 2.348370e-01 9.946801e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 54 413 @@ -3034,15 +3761,31 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_7 C_GB_1_Protein_54 1 5.428738e-03 3.135872e-05 ; 0.423588 2.349522e-01 9.984367e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 54 418 CA_GB_1_Protein_7 O_GB_1_Protein_54 1 1.167074e-03 1.449054e-06 ; 0.327842 2.349916e-01 9.997261e-01 5.063750e-05 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 54 419 CA_GB_1_Protein_7 CA_GB_1_Protein_55 1 2.597589e-02 7.753243e-04 ; 0.556953 2.175693e-01 5.653245e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 54 421 - CA_GB_1_Protein_7 CB_GB_1_Protein_56 1 0.000000e+00 3.540549e-05 ; 0.425686 -3.540549e-05 1.920700e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 429 - CA_GB_1_Protein_7 CG_GB_1_Protein_56 1 0.000000e+00 3.277929e-05 ; 0.422961 -3.277929e-05 3.623550e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 54 430 CB_GB_1_Protein_7 CA_GB_1_Protein_8 1 0.000000e+00 3.620425e-05 ; 0.426478 -3.620425e-05 1.000000e+00 9.999913e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 62 CB_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 9.570540e-05 ; 0.462464 -9.570540e-05 8.706901e-02 5.094871e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 63 - CB_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 6.170112e-06 ; 0.368008 -6.170112e-06 2.221250e-04 7.803832e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 64 + CB_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 5.574745e-06 ; 0.364910 -5.574745e-06 2.221250e-04 7.803832e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 64 + CB_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 4.099504e-06 ; 0.355681 -4.099504e-06 0.000000e+00 4.938803e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 65 CB_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 7.248900e-06 ; 0.372983 -7.248900e-06 6.003975e-04 4.564012e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 55 66 CB_GB_1_Protein_7 C_GB_1_Protein_8 1 0.000000e+00 1.013534e-05 ; 0.383548 -1.013534e-05 7.063304e-01 5.734004e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 67 + CB_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 2.218354e-06 ; 0.337937 -2.218354e-06 0.000000e+00 1.990624e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 68 CB_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 6.855305e-06 ; 0.371252 -6.855305e-06 7.562715e-01 1.456779e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 69 CB_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 2.654520e-05 ; 0.415590 -2.654520e-05 4.339422e-01 1.114832e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 70 + CB_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 4.089398e-06 ; 0.355608 -4.089398e-06 0.000000e+00 1.869135e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 71 + CB_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 2.880216e-06 ; 0.345371 -2.880216e-06 0.000000e+00 3.349539e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 72 + CB_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 4.727011e-06 ; 0.359928 -4.727011e-06 0.000000e+00 4.122920e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 73 + CB_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 2.291093e-05 ; 0.410522 -2.291093e-05 0.000000e+00 1.558142e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 74 + CB_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 2.888477e-05 ; 0.418526 -2.888477e-05 0.000000e+00 1.644737e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 75 + CB_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 1.809320e-05 ; 0.402525 -1.809320e-05 0.000000e+00 1.592307e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 76 + CB_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 1.405933e-05 ; 0.394152 -1.405933e-05 0.000000e+00 1.451043e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 77 + CB_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 1.370652e-05 ; 0.393318 -1.370652e-05 0.000000e+00 1.205016e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 78 + CB_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 9.746790e-06 ; 0.382301 -9.746790e-06 0.000000e+00 6.810575e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 55 79 + CB_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 7.204330e-06 ; 0.372792 -7.204330e-06 0.000000e+00 1.316402e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 80 + CB_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 2.417784e-06 ; 0.340370 -2.417784e-06 0.000000e+00 2.121950e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 81 + CB_GB_1_Protein_7 N_GB_1_Protein_11 1 0.000000e+00 3.683587e-06 ; 0.352524 -3.683587e-06 0.000000e+00 4.648525e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 82 + CB_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 1.611606e-05 ; 0.398662 -1.611606e-05 0.000000e+00 6.642612e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 83 + CB_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 1.793166e-05 ; 0.402224 -1.793166e-05 0.000000e+00 1.157261e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 84 + CB_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 1.460753e-06 ; 0.326373 -1.460753e-06 0.000000e+00 5.082700e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 55 85 + CB_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 1.109213e-05 ; 0.386442 -1.109213e-05 0.000000e+00 1.324219e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 86 CB_GB_1_Protein_7 CA_GB_1_Protein_12 1 1.057479e-02 1.345031e-04 ; 0.483144 2.078506e-01 4.113291e-01 2.067300e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 90 CB_GB_1_Protein_7 CB_GB_1_Protein_12 1 5.213718e-03 3.330565e-05 ; 0.430753 2.040408e-01 4.063331e-01 5.120700e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 91 CB_GB_1_Protein_7 CG_GB_1_Protein_12 1 4.045440e-03 2.519619e-05 ; 0.428938 1.623815e-01 6.198206e-01 3.052945e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 92 @@ -3054,7 +3797,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_7 CA_GB_1_Protein_13 1 3.606536e-03 1.391447e-05 ; 0.396031 2.336974e-01 9.582716e-01 3.992675e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 98 CB_GB_1_Protein_7 CB_GB_1_Protein_13 1 8.611283e-03 1.000725e-04 ; 0.475928 1.852512e-01 1.963526e-01 2.001075e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 99 CB_GB_1_Protein_7 CG_GB_1_Protein_13 1 7.270579e-03 1.069782e-04 ; 0.495018 1.235329e-01 2.606036e-02 1.997000e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 100 - CB_GB_1_Protein_7 CE_GB_1_Protein_13 1 0.000000e+00 2.006811e-05 ; 0.406015 -2.006811e-05 4.562250e-05 1.998500e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 102 CB_GB_1_Protein_7 C_GB_1_Protein_13 1 2.909753e-03 9.269418e-06 ; 0.383589 2.283494e-01 8.044348e-01 1.998725e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 104 CB_GB_1_Protein_7 O_GB_1_Protein_13 1 1.042968e-03 1.784241e-06 ; 0.345831 1.524154e-01 6.705312e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 105 CB_GB_1_Protein_7 N_GB_1_Protein_14 1 1.592710e-03 2.701161e-06 ; 0.345331 2.347809e-01 9.928578e-01 2.000550e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 106 @@ -3065,12 +3807,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_7 CA_GB_1_Protein_15 1 1.130045e-02 1.405442e-04 ; 0.481341 2.271531e-01 7.735529e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 111 CB_GB_1_Protein_7 CB_GB_1_Protein_15 1 4.614608e-03 7.371208e-05 ; 0.501842 7.222224e-02 4.862082e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 112 CB_GB_1_Protein_7 C_GB_1_Protein_15 1 2.764709e-03 2.482039e-05 ; 0.455890 7.698926e-02 5.682832e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 117 - CB_GB_1_Protein_7 N_GB_1_Protein_16 1 0.000000e+00 4.306794e-06 ; 0.357146 -4.306794e-06 1.223300e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 119 - CB_GB_1_Protein_7 CA_GB_1_Protein_16 1 0.000000e+00 4.235029e-05 ; 0.432087 -4.235029e-05 3.584750e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 120 - CB_GB_1_Protein_7 OG1_GB_1_Protein_16 1 0.000000e+00 4.823639e-06 ; 0.360535 -4.823639e-06 1.632500e-06 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 55 122 CB_GB_1_Protein_7 CG2_GB_1_Protein_16 1 4.303578e-03 4.953839e-05 ; 0.475173 9.346683e-02 9.743652e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 123 - CB_GB_1_Protein_7 CB_GB_1_Protein_33 1 0.000000e+00 1.804986e-05 ; 0.402445 -1.804986e-05 1.246625e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 247 - CB_GB_1_Protein_7 CG_GB_1_Protein_33 1 0.000000e+00 7.574225e-06 ; 0.374350 -7.574225e-06 1.015275e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 248 CB_GB_1_Protein_7 CD1_GB_1_Protein_33 1 2.770182e-03 1.486817e-05 ; 0.418432 1.290325e-01 3.119849e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 249 CB_GB_1_Protein_7 CD2_GB_1_Protein_33 1 3.494329e-03 1.954113e-05 ; 0.421306 1.562133e-01 7.592576e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 250 CB_GB_1_Protein_7 CE1_GB_1_Protein_33 1 1.906886e-03 6.455780e-06 ; 0.387499 1.408124e-01 4.587039e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 251 @@ -3079,32 +3816,45 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_7 OH_GB_1_Protein_33 1 7.290162e-04 1.637684e-06 ; 0.361895 8.113052e-02 6.507510e-03 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 55 254 CB_GB_1_Protein_7 CA_GB_1_Protein_34 1 1.447596e-02 3.127599e-04 ; 0.527749 1.675035e-01 1.098579e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 258 CB_GB_1_Protein_7 CB_GB_1_Protein_34 1 4.204062e-03 5.467982e-05 ; 0.484946 8.080739e-02 6.439067e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 259 - CB_GB_1_Protein_7 CA_GB_1_Protein_37 1 0.000000e+00 3.608205e-05 ; 0.426358 -3.608205e-05 1.630950e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 279 CB_GB_1_Protein_7 CB_GB_1_Protein_37 1 7.929153e-03 1.046143e-04 ; 0.486102 1.502459e-01 6.245812e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 280 CB_GB_1_Protein_7 CG_GB_1_Protein_37 1 2.677000e-03 2.429681e-05 ; 0.456720 7.373735e-02 5.109202e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 281 CB_GB_1_Protein_7 CA_GB_1_Protein_39 1 1.151930e-02 2.508856e-04 ; 0.528455 1.322260e-01 3.463493e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 291 CB_GB_1_Protein_7 CB_GB_1_Protein_39 1 7.114896e-03 5.684553e-05 ; 0.447117 2.226285e-01 6.671028e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 292 CB_GB_1_Protein_7 CG1_GB_1_Protein_39 1 4.604829e-03 2.426797e-05 ; 0.417161 2.184406e-01 5.816756e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 293 CB_GB_1_Protein_7 CG2_GB_1_Protein_39 1 3.532100e-03 1.405943e-05 ; 0.398097 2.218392e-01 6.500945e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 294 - CB_GB_1_Protein_7 N_GB_1_Protein_54 1 0.000000e+00 4.115469e-06 ; 0.355796 -4.115469e-06 1.825325e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 55 413 CB_GB_1_Protein_7 CA_GB_1_Protein_54 1 1.801851e-02 3.712091e-04 ; 0.523580 2.186549e-01 5.857671e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 414 CB_GB_1_Protein_7 CB_GB_1_Protein_54 1 9.881290e-03 1.051136e-04 ; 0.468966 2.322246e-01 9.131859e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 55 415 CB_GB_1_Protein_7 CG1_GB_1_Protein_54 1 2.838817e-03 9.874858e-06 ; 0.389253 2.040252e-01 3.629348e-01 1.287400e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 416 CB_GB_1_Protein_7 CG2_GB_1_Protein_54 1 8.330476e-03 1.008115e-04 ; 0.479152 1.720956e-01 1.276695e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 55 417 CB_GB_1_Protein_7 C_GB_1_Protein_54 1 4.629022e-03 4.897365e-05 ; 0.468539 1.093845e-01 1.640298e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 55 418 CB_GB_1_Protein_7 O_GB_1_Protein_54 1 3.789618e-03 1.756608e-05 ; 0.408332 2.043882e-01 3.672712e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 55 419 - CB_GB_1_Protein_7 CB_GB_1_Protein_56 1 0.000000e+00 1.720880e-05 ; 0.400848 -1.720880e-05 1.895225e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 429 - CB_GB_1_Protein_7 CG_GB_1_Protein_56 1 0.000000e+00 1.720829e-05 ; 0.400847 -1.720829e-05 1.895700e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 55 430 CG_GB_1_Protein_7 O_GB_1_Protein_7 1 0.000000e+00 4.688818e-06 ; 0.359685 -4.688818e-06 9.999907e-01 9.996911e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 60 CG_GB_1_Protein_7 N_GB_1_Protein_8 1 0.000000e+00 1.432024e-05 ; 0.394756 -1.432024e-05 9.999929e-01 1.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 61 CG_GB_1_Protein_7 CA_GB_1_Protein_8 1 0.000000e+00 7.940643e-05 ; 0.455325 -7.940643e-05 9.983493e-01 9.942856e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 62 CG_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 1.784522e-04 ; 0.487110 -1.784522e-04 5.750928e-02 2.125869e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 63 + CG_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 1.189957e-05 ; 0.388712 -1.189957e-05 0.000000e+00 3.583143e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 64 + CG_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 8.514318e-06 ; 0.378018 -8.514318e-06 0.000000e+00 2.879821e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 65 + CG_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 1.411617e-05 ; 0.394285 -1.411617e-05 0.000000e+00 3.083840e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 56 66 CG_GB_1_Protein_7 C_GB_1_Protein_8 1 0.000000e+00 1.766870e-05 ; 0.401729 -1.766870e-05 2.618544e-01 2.421205e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 67 CG_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 5.887027e-05 ; 0.444111 -5.887027e-05 7.607815e-03 1.502715e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 68 CG_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 6.424859e-06 ; 0.369251 -6.424859e-06 2.716179e-01 1.039118e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 69 CG_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 2.898434e-05 ; 0.418646 -2.898434e-05 2.648308e-01 1.116704e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 70 CG_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 8.031883e-05 ; 0.455759 -8.031883e-05 5.289142e-03 2.297634e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 71 - CG_GB_1_Protein_7 N_GB_1_Protein_12 1 0.000000e+00 8.491652e-06 ; 0.377934 -8.491652e-06 1.804600e-04 3.311425e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 89 + CG_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 5.692552e-06 ; 0.365546 -5.692552e-06 0.000000e+00 3.391191e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 72 + CG_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 9.770119e-06 ; 0.382377 -9.770119e-06 0.000000e+00 4.248515e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 73 + CG_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 4.709937e-05 ; 0.435931 -4.709937e-05 0.000000e+00 2.045910e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 74 + CG_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 2.927899e-05 ; 0.418999 -2.927899e-05 0.000000e+00 1.726190e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 75 + CG_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 2.440487e-05 ; 0.412689 -2.440487e-05 0.000000e+00 1.637517e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 76 + CG_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 2.500269e-05 ; 0.413522 -2.500269e-05 0.000000e+00 1.930459e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 77 + CG_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 2.542155e-05 ; 0.414095 -2.542155e-05 0.000000e+00 1.690638e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 78 + CG_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 1.284824e-05 ; 0.391204 -1.284824e-05 0.000000e+00 1.200769e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 56 79 + CG_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 1.650293e-05 ; 0.399451 -1.650293e-05 0.000000e+00 3.495425e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 80 + CG_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 2.152542e-06 ; 0.337090 -2.152542e-06 0.000000e+00 4.984355e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 81 + CG_GB_1_Protein_7 N_GB_1_Protein_11 1 0.000000e+00 8.424125e-06 ; 0.377683 -8.424125e-06 0.000000e+00 1.083537e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 82 + CG_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 4.662598e-05 ; 0.435564 -4.662598e-05 0.000000e+00 1.441632e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 83 + CG_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 5.021884e-05 ; 0.438267 -5.021884e-05 0.000000e+00 2.294771e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 84 + CG_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 6.983576e-06 ; 0.371826 -6.983576e-06 0.000000e+00 9.331387e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 56 85 + CG_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 2.534604e-05 ; 0.413993 -2.534604e-05 0.000000e+00 2.216810e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 56 86 CG_GB_1_Protein_7 CA_GB_1_Protein_12 1 1.285146e-02 2.418237e-04 ; 0.515732 1.707443e-01 3.801843e-01 1.424317e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 90 CG_GB_1_Protein_7 CB_GB_1_Protein_12 1 6.433595e-03 6.020434e-05 ; 0.459052 1.718777e-01 4.797336e-01 1.731832e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 91 CG_GB_1_Protein_7 CG_GB_1_Protein_12 1 4.735142e-03 4.016113e-05 ; 0.451591 1.395726e-01 6.991459e-01 7.263580e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 92 @@ -3116,7 +3866,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_7 CA_GB_1_Protein_13 1 7.474426e-03 6.741126e-05 ; 0.456239 2.071873e-01 7.165287e-01 8.146425e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 98 CG_GB_1_Protein_7 CB_GB_1_Protein_13 1 8.296645e-03 1.195677e-04 ; 0.493308 1.439233e-01 5.078572e-02 4.000525e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 99 CG_GB_1_Protein_7 CG_GB_1_Protein_13 1 7.248176e-03 1.499712e-04 ; 0.523958 8.757694e-02 8.035680e-03 4.004450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 100 - CG_GB_1_Protein_7 CD_GB_1_Protein_13 1 0.000000e+00 3.994482e-05 ; 0.429987 -3.994482e-05 2.434550e-04 1.737612e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 101 + CG_GB_1_Protein_7 CD_GB_1_Protein_13 1 0.000000e+00 3.733381e-05 ; 0.427571 -3.733381e-05 2.434550e-04 1.737612e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 101 + CG_GB_1_Protein_7 CE_GB_1_Protein_13 1 0.000000e+00 3.772534e-05 ; 0.427943 -3.772534e-05 0.000000e+00 1.910082e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 56 102 + CG_GB_1_Protein_7 NZ_GB_1_Protein_13 1 0.000000e+00 1.503928e-05 ; 0.396371 -1.503928e-05 0.000000e+00 1.481820e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 56 103 CG_GB_1_Protein_7 C_GB_1_Protein_13 1 6.522027e-03 5.194136e-05 ; 0.446877 2.047349e-01 3.714608e-01 2.001050e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 104 CG_GB_1_Protein_7 O_GB_1_Protein_13 1 2.294971e-03 9.860311e-06 ; 0.403198 1.335377e-01 3.615388e-02 1.998450e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 105 CG_GB_1_Protein_7 N_GB_1_Protein_14 1 4.900119e-03 2.627011e-05 ; 0.418353 2.285027e-01 8.084799e-01 3.817675e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 106 @@ -3152,33 +3904,47 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_7 CG_GB_1_Protein_37 1 7.968181e-03 8.421058e-05 ; 0.468455 1.884915e-01 2.183150e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 281 CG_GB_1_Protein_7 OD1_GB_1_Protein_37 1 2.853913e-03 1.649937e-05 ; 0.423647 1.234111e-01 2.595667e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 282 CG_GB_1_Protein_7 ND2_GB_1_Protein_37 1 6.705341e-03 6.101972e-05 ; 0.456921 1.842093e-01 1.897716e-01 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 56 283 - CG_GB_1_Protein_7 N_GB_1_Protein_39 1 0.000000e+00 1.125525e-05 ; 0.386913 -1.125525e-05 1.091500e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 56 290 CG_GB_1_Protein_7 CA_GB_1_Protein_39 1 2.019932e-02 4.967271e-04 ; 0.539258 2.053504e-01 3.790182e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 291 CG_GB_1_Protein_7 CB_GB_1_Protein_39 1 5.411801e-03 3.141584e-05 ; 0.423937 2.330639e-01 9.386129e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 292 CG_GB_1_Protein_7 CG1_GB_1_Protein_39 1 4.945672e-03 2.641083e-05 ; 0.418080 2.315307e-01 8.926869e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 56 293 CG_GB_1_Protein_7 CG2_GB_1_Protein_39 1 3.353539e-03 1.206631e-05 ; 0.391452 2.330088e-01 9.369226e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 56 294 - CG_GB_1_Protein_7 CZ2_GB_1_Protein_43 1 0.000000e+00 2.197817e-05 ; 0.409103 -2.197817e-05 2.380000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 327 - CG_GB_1_Protein_7 CH2_GB_1_Protein_43 1 0.000000e+00 1.649147e-05 ; 0.399428 -1.649147e-05 6.031500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 329 CG_GB_1_Protein_7 CA_GB_1_Protein_54 1 2.272909e-02 5.652161e-04 ; 0.540263 2.285017e-01 8.084528e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 414 CG_GB_1_Protein_7 CB_GB_1_Protein_54 1 8.801361e-03 8.259091e-05 ; 0.459265 2.344808e-01 9.831559e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 415 CG_GB_1_Protein_7 CG1_GB_1_Protein_54 1 2.847374e-03 8.933041e-06 ; 0.382612 2.268975e-01 7.671100e-01 1.999125e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 56 416 CG_GB_1_Protein_7 CG2_GB_1_Protein_54 1 9.916882e-03 1.123036e-04 ; 0.473882 2.189256e-01 5.909802e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 56 417 CG_GB_1_Protein_7 C_GB_1_Protein_54 1 7.788762e-03 9.995699e-05 ; 0.483865 1.517273e-01 6.556022e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 418 CG_GB_1_Protein_7 O_GB_1_Protein_54 1 3.979444e-03 2.122845e-05 ; 0.418006 1.864947e-01 2.045073e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 56 419 - CG_GB_1_Protein_7 CA_GB_1_Protein_56 1 0.000000e+00 7.543151e-05 ; 0.453380 -7.543151e-05 1.436850e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 56 428 - CG_GB_1_Protein_7 CD_GB_1_Protein_56 1 0.000000e+00 1.454756e-05 ; 0.395275 -1.454756e-05 1.895850e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 56 431 - CG_GB_1_Protein_7 OE2_GB_1_Protein_56 1 0.000000e+00 4.612893e-06 ; 0.359196 -4.612893e-06 2.619750e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 56 433 CD1_GB_1_Protein_7 C_GB_1_Protein_7 1 0.000000e+00 9.324963e-06 ; 0.380894 -9.324963e-06 9.835672e-01 9.560660e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 59 CD1_GB_1_Protein_7 O_GB_1_Protein_7 1 0.000000e+00 4.505257e-06 ; 0.358490 -4.505257e-06 1.620397e-01 1.711064e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 60 CD1_GB_1_Protein_7 N_GB_1_Protein_8 1 0.000000e+00 5.391663e-06 ; 0.363896 -5.391663e-06 2.437486e-01 3.222177e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 61 CD1_GB_1_Protein_7 CA_GB_1_Protein_8 1 0.000000e+00 2.751751e-05 ; 0.416838 -2.751751e-05 2.241256e-01 2.700916e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 62 CD1_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 7.076962e-06 ; 0.372238 -7.076962e-06 9.056725e-04 3.589073e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 63 + CD1_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 3.247482e-06 ; 0.348842 -3.247482e-06 0.000000e+00 8.170728e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 64 + CD1_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 2.739140e-06 ; 0.343928 -2.739140e-06 0.000000e+00 8.885427e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 65 + CD1_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 4.880289e-06 ; 0.360886 -4.880289e-06 0.000000e+00 9.631357e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 57 66 CD1_GB_1_Protein_7 C_GB_1_Protein_8 1 0.000000e+00 4.162403e-06 ; 0.356133 -4.162403e-06 8.648237e-02 6.558626e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 67 CD1_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 2.847069e-05 ; 0.418023 -2.847069e-05 4.756375e-03 5.578257e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 68 CD1_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 1.241490e-06 ; 0.321980 -1.241490e-06 1.023319e-01 2.907027e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 69 CD1_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 6.310337e-06 ; 0.368698 -6.310337e-06 1.033405e-01 3.318872e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 70 CD1_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 1.740566e-06 ; 0.331175 -1.740566e-06 1.718587e-03 8.489250e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 71 - CD1_GB_1_Protein_7 N_GB_1_Protein_12 1 0.000000e+00 4.109744e-06 ; 0.355755 -4.109744e-06 1.948000e-05 8.988450e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 89 + CD1_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 2.502556e-06 ; 0.341349 -2.502556e-06 0.000000e+00 1.384354e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 72 + CD1_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 3.269071e-06 ; 0.349035 -3.269071e-06 0.000000e+00 2.000218e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 73 + CD1_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 1.357738e-05 ; 0.393008 -1.357738e-05 0.000000e+00 1.002933e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 74 + CD1_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 1.451805e-05 ; 0.395208 -1.451805e-05 0.000000e+00 9.452742e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 75 + CD1_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 1.350533e-05 ; 0.392834 -1.350533e-05 0.000000e+00 9.096740e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 76 + CD1_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 1.683917e-05 ; 0.400123 -1.683917e-05 0.000000e+00 1.385387e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 77 + CD1_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 1.156993e-05 ; 0.387803 -1.156993e-05 0.000000e+00 1.430517e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 78 + CD1_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 9.923475e-06 ; 0.382874 -9.923475e-06 0.000000e+00 1.086408e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 57 79 + CD1_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 5.543572e-06 ; 0.364739 -5.543572e-06 0.000000e+00 1.730282e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 80 + CD1_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 1.860833e-06 ; 0.333024 -1.860833e-06 0.000000e+00 2.836852e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 81 + CD1_GB_1_Protein_7 N_GB_1_Protein_11 1 0.000000e+00 2.934883e-06 ; 0.345912 -2.934883e-06 0.000000e+00 7.837975e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 82 + CD1_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 2.140363e-05 ; 0.408201 -2.140363e-05 0.000000e+00 1.213117e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 83 + CD1_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 2.156195e-05 ; 0.408452 -2.156195e-05 0.000000e+00 2.089809e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 84 + CD1_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 4.578110e-06 ; 0.358969 -4.578110e-06 0.000000e+00 1.051393e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 57 85 + CD1_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 1.041020e-05 ; 0.384404 -1.041020e-05 0.000000e+00 2.080806e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 57 86 + CD1_GB_1_Protein_7 C_GB_1_Protein_11 1 0.000000e+00 4.930357e-06 ; 0.361193 -4.930357e-06 0.000000e+00 6.379925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 87 + CD1_GB_1_Protein_7 O_GB_1_Protein_11 1 0.000000e+00 1.599200e-06 ; 0.328846 -1.599200e-06 0.000000e+00 7.445625e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 88 + CD1_GB_1_Protein_7 N_GB_1_Protein_12 1 0.000000e+00 2.983738e-06 ; 0.346388 -2.983738e-06 1.948000e-05 8.988450e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 89 CD1_GB_1_Protein_7 CA_GB_1_Protein_12 1 5.740966e-03 6.579102e-05 ; 0.474821 1.252401e-01 1.636511e-01 2.717543e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 90 CD1_GB_1_Protein_7 CB_GB_1_Protein_12 1 1.998516e-03 7.261913e-06 ; 0.392094 1.375005e-01 2.846733e-01 3.165010e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 91 CD1_GB_1_Protein_7 CG_GB_1_Protein_12 1 1.583534e-03 4.685120e-06 ; 0.378892 1.338056e-01 5.529128e-01 6.937337e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 92 @@ -3188,7 +3954,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_7 O_GB_1_Protein_12 1 1.370780e-03 2.701509e-06 ; 0.354084 1.738877e-01 1.353800e-01 4.000475e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 96 CD1_GB_1_Protein_7 N_GB_1_Protein_13 1 2.214562e-03 9.762187e-06 ; 0.404927 1.255939e-01 2.787841e-02 8.187500e-06 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 97 CD1_GB_1_Protein_7 CA_GB_1_Protein_13 1 7.586637e-03 8.609324e-05 ; 0.474045 1.671358e-01 2.541882e-01 1.071635e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 98 - CD1_GB_1_Protein_7 CB_GB_1_Protein_13 1 0.000000e+00 1.772066e-05 ; 0.401828 -1.772066e-05 7.307500e-06 4.585075e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 99 + CD1_GB_1_Protein_7 CD_GB_1_Protein_13 1 0.000000e+00 1.275443e-05 ; 0.390965 -1.275443e-05 0.000000e+00 1.043287e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 101 + CD1_GB_1_Protein_7 CE_GB_1_Protein_13 1 0.000000e+00 1.289053e-05 ; 0.391311 -1.289053e-05 0.000000e+00 1.142502e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 102 + CD1_GB_1_Protein_7 NZ_GB_1_Protein_13 1 0.000000e+00 5.409284e-06 ; 0.363995 -5.409284e-06 0.000000e+00 1.396390e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 57 103 CD1_GB_1_Protein_7 C_GB_1_Protein_13 1 2.949292e-03 1.261458e-05 ; 0.402896 1.723863e-01 1.288899e-01 4.587500e-06 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 104 CD1_GB_1_Protein_7 O_GB_1_Protein_13 1 6.563418e-04 7.908034e-07 ; 0.326204 1.361857e-01 3.942621e-02 2.030350e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 105 CD1_GB_1_Protein_7 N_GB_1_Protein_14 1 2.936197e-03 1.086005e-05 ; 0.393255 1.984626e-01 3.025378e-01 4.429275e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 106 @@ -3198,7 +3966,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_7 N_GB_1_Protein_15 1 1.443558e-03 2.690790e-06 ; 0.350812 1.936104e-01 2.581227e-01 1.133625e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 110 CD1_GB_1_Protein_7 CA_GB_1_Protein_15 1 2.563612e-03 7.980301e-06 ; 0.382115 2.058852e-01 3.857095e-01 1.203425e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 111 CD1_GB_1_Protein_7 CB_GB_1_Protein_15 1 6.508558e-03 7.379425e-05 ; 0.473976 1.435116e-01 5.010610e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 112 - CD1_GB_1_Protein_7 CG_GB_1_Protein_15 1 0.000000e+00 1.538768e-05 ; 0.397129 -1.538768e-05 3.461250e-05 1.996775e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 113 CD1_GB_1_Protein_7 C_GB_1_Protein_15 1 2.133685e-03 6.165107e-06 ; 0.377400 1.846121e-01 1.922891e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 117 CD1_GB_1_Protein_7 O_GB_1_Protein_15 1 1.471061e-03 3.957726e-06 ; 0.372937 1.366959e-01 4.008987e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 118 CD1_GB_1_Protein_7 N_GB_1_Protein_16 1 2.269398e-03 7.244400e-06 ; 0.383721 1.777292e-01 1.535128e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 119 @@ -3206,8 +3973,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_7 CB_GB_1_Protein_16 1 4.302195e-03 2.395471e-05 ; 0.421001 1.931654e-01 2.543921e-01 1.342225e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 121 CD1_GB_1_Protein_7 OG1_GB_1_Protein_16 1 3.072236e-04 2.705568e-07 ; 0.309600 8.721492e-02 7.941052e-03 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 57 122 CD1_GB_1_Protein_7 CG2_GB_1_Protein_16 1 1.794770e-03 4.094701e-06 ; 0.362829 1.966688e-01 2.852917e-01 2.362275e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 57 123 - CD1_GB_1_Protein_7 C_GB_1_Protein_16 1 0.000000e+00 7.074543e-06 ; 0.372227 -7.074543e-06 1.002500e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 124 - CD1_GB_1_Protein_7 O_GB_1_Protein_30 1 0.000000e+00 1.683811e-06 ; 0.330261 -1.683811e-06 1.824825e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 226 CD1_GB_1_Protein_7 CA_GB_1_Protein_33 1 8.784684e-03 1.162975e-04 ; 0.486378 1.658906e-01 1.042104e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 246 CD1_GB_1_Protein_7 CB_GB_1_Protein_33 1 4.133744e-03 2.616773e-05 ; 0.430101 1.632530e-01 9.559351e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 247 CD1_GB_1_Protein_7 CG_GB_1_Protein_33 1 4.591380e-03 2.994395e-05 ; 0.432243 1.760019e-01 1.450771e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 248 @@ -3224,24 +3989,17 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_7 CB_GB_1_Protein_34 1 1.808864e-03 3.812305e-06 ; 0.358066 2.145676e-01 5.124392e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 57 259 CD1_GB_1_Protein_7 C_GB_1_Protein_34 1 4.842813e-03 3.525755e-05 ; 0.440243 1.662966e-01 1.056038e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 260 CD1_GB_1_Protein_7 O_GB_1_Protein_34 1 1.615661e-03 5.887496e-06 ; 0.392281 1.108434e-01 1.720495e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 261 - CD1_GB_1_Protein_7 N_GB_1_Protein_37 1 0.000000e+00 3.152239e-06 ; 0.347978 -3.152239e-06 1.452650e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 278 CD1_GB_1_Protein_7 CA_GB_1_Protein_37 1 9.893873e-03 1.260820e-04 ; 0.483297 1.940973e-01 2.622687e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 279 CD1_GB_1_Protein_7 CB_GB_1_Protein_37 1 1.696695e-03 3.364061e-06 ; 0.354440 2.139360e-01 5.019576e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 280 CD1_GB_1_Protein_7 CG_GB_1_Protein_37 1 1.490048e-03 2.716977e-06 ; 0.349527 2.042934e-01 3.661339e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 281 CD1_GB_1_Protein_7 OD1_GB_1_Protein_37 1 7.789645e-04 8.660808e-07 ; 0.321865 1.751527e-01 1.411015e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 282 CD1_GB_1_Protein_7 ND2_GB_1_Protein_37 1 1.154624e-03 1.637363e-06 ; 0.335185 2.035524e-01 3.573622e-01 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 57 283 - CD1_GB_1_Protein_7 N_GB_1_Protein_39 1 0.000000e+00 2.831031e-06 ; 0.344875 -2.831031e-06 3.574625e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 57 290 CD1_GB_1_Protein_7 CA_GB_1_Protein_39 1 1.047880e-02 1.385760e-04 ; 0.486291 1.980957e-01 2.989277e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 291 CD1_GB_1_Protein_7 CB_GB_1_Protein_39 1 2.408704e-03 6.450131e-06 ; 0.372647 2.248736e-01 7.179547e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 292 CD1_GB_1_Protein_7 CG1_GB_1_Protein_39 1 1.474850e-03 2.560312e-06 ; 0.346676 2.123943e-01 4.772636e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 57 293 CD1_GB_1_Protein_7 CG2_GB_1_Protein_39 1 1.958859e-03 4.256459e-06 ; 0.359894 2.253709e-01 7.297327e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 57 294 CD1_GB_1_Protein_7 C_GB_1_Protein_39 1 2.674991e-03 2.109879e-05 ; 0.446159 8.478661e-02 7.334495e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 295 CD1_GB_1_Protein_7 O_GB_1_Protein_39 1 1.168988e-03 4.176678e-06 ; 0.390994 8.179542e-02 6.650640e-03 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 296 - CD1_GB_1_Protein_7 C_GB_1_Protein_40 1 0.000000e+00 5.670994e-06 ; 0.365431 -5.670994e-06 9.836500e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 303 - CD1_GB_1_Protein_7 O_GB_1_Protein_40 1 0.000000e+00 1.543638e-06 ; 0.327878 -1.543638e-06 3.736500e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 304 - CD1_GB_1_Protein_7 CA_GB_1_Protein_41 1 0.000000e+00 1.197844e-05 ; 0.388926 -1.197844e-05 3.369325e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 306 - CD1_GB_1_Protein_7 NE1_GB_1_Protein_43 1 0.000000e+00 4.450672e-06 ; 0.358126 -4.450672e-06 7.403750e-05 0.000000e+00 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 57 324 - CD1_GB_1_Protein_7 CE2_GB_1_Protein_43 1 0.000000e+00 5.594702e-06 ; 0.365018 -5.594702e-06 1.113650e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 325 CD1_GB_1_Protein_7 CZ2_GB_1_Protein_43 1 2.337624e-03 1.797185e-05 ; 0.444259 7.601451e-02 5.504437e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 327 CD1_GB_1_Protein_7 CA_GB_1_Protein_54 1 6.190239e-03 5.016626e-05 ; 0.448178 1.909603e-01 2.366834e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 414 CD1_GB_1_Protein_7 CB_GB_1_Protein_54 1 1.425963e-03 2.592973e-06 ; 0.349367 1.960461e-01 2.795371e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 415 @@ -3250,21 +4008,37 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD1_GB_1_Protein_7 C_GB_1_Protein_54 1 3.615821e-03 1.888163e-05 ; 0.416523 1.731069e-01 1.319651e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 418 CD1_GB_1_Protein_7 O_GB_1_Protein_54 1 1.148070e-03 1.869781e-06 ; 0.343008 1.762325e-01 1.461758e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 57 419 CD1_GB_1_Protein_7 CA_GB_1_Protein_55 1 6.849158e-03 1.108213e-04 ; 0.502919 1.058257e-01 1.459989e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 57 421 - CD1_GB_1_Protein_7 C_GB_1_Protein_55 1 0.000000e+00 4.962295e-06 ; 0.361388 -4.962295e-06 3.116100e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 57 425 CD1_GB_1_Protein_7 CG_GB_1_Protein_56 1 2.673619e-03 2.076837e-05 ; 0.445024 8.604717e-02 7.643347e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 57 430 - CD1_GB_1_Protein_7 OE1_GB_1_Protein_56 1 0.000000e+00 1.377456e-06 ; 0.324780 -1.377456e-06 1.665875e-04 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 57 432 - CD1_GB_1_Protein_7 OE2_GB_1_Protein_56 1 0.000000e+00 1.290032e-06 ; 0.323011 -1.290032e-06 2.893650e-04 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 57 433 CD2_GB_1_Protein_7 C_GB_1_Protein_7 1 0.000000e+00 6.465439e-06 ; 0.369445 -6.465439e-06 9.986339e-01 9.986326e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 59 CD2_GB_1_Protein_7 O_GB_1_Protein_7 1 0.000000e+00 3.990028e-06 ; 0.354880 -3.990028e-06 1.887987e-01 2.065146e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 60 CD2_GB_1_Protein_7 N_GB_1_Protein_8 1 0.000000e+00 6.033361e-06 ; 0.367322 -6.033361e-06 2.479156e-01 5.449647e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 61 CD2_GB_1_Protein_7 CA_GB_1_Protein_8 1 0.000000e+00 2.357718e-05 ; 0.411504 -2.357718e-05 8.279750e-02 3.073768e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 62 - CD2_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 9.361310e-06 ; 0.381017 -9.361310e-06 2.097075e-04 2.150100e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 63 + CD2_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 8.192312e-06 ; 0.376805 -8.192312e-06 2.097075e-04 2.150100e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 63 + CD2_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 5.570882e-06 ; 0.364889 -5.570882e-06 0.000000e+00 1.153824e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 64 + CD2_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 1.478815e-06 ; 0.326708 -1.478815e-06 0.000000e+00 1.147193e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 65 + CD2_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 2.152350e-05 ; 0.408391 -2.152350e-05 0.000000e+00 1.183231e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 58 66 CD2_GB_1_Protein_7 C_GB_1_Protein_8 1 0.000000e+00 5.976356e-06 ; 0.367031 -5.976356e-06 1.575488e-02 2.704414e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 67 - CD2_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 2.333125e-06 ; 0.339361 -2.333125e-06 4.118900e-04 3.203191e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 68 + CD2_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 2.312536e-06 ; 0.339110 -2.312536e-06 4.118900e-04 3.203191e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 68 CD2_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 1.191317e-06 ; 0.320875 -1.191317e-06 4.809948e-02 2.309834e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 69 CD2_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 5.315479e-06 ; 0.363464 -5.315479e-06 7.328142e-02 3.610362e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 70 CD2_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 2.301714e-06 ; 0.338978 -2.301714e-06 7.931775e-04 7.806740e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 71 - CD2_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 4.958089e-05 ; 0.437800 -4.958089e-05 7.915000e-06 1.896290e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 84 + CD2_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 1.345761e-06 ; 0.324151 -1.345761e-06 0.000000e+00 1.630703e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 72 + CD2_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 3.163753e-06 ; 0.348084 -3.163753e-06 0.000000e+00 1.488857e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 73 + CD2_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 1.903102e-05 ; 0.404224 -1.903102e-05 0.000000e+00 1.095346e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 74 + CD2_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 1.481804e-05 ; 0.395882 -1.481804e-05 0.000000e+00 9.215422e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 75 + CD2_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 9.827026e-06 ; 0.382562 -9.827026e-06 0.000000e+00 1.120138e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 76 + CD2_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 2.032105e-05 ; 0.406439 -2.032105e-05 0.000000e+00 1.199656e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 77 + CD2_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 1.617684e-05 ; 0.398787 -1.617684e-05 0.000000e+00 1.251256e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 78 + CD2_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 5.793342e-06 ; 0.366081 -5.793342e-06 0.000000e+00 9.382472e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 58 79 + CD2_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 5.935178e-06 ; 0.366820 -5.935178e-06 0.000000e+00 3.272115e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 80 + CD2_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 1.897699e-06 ; 0.333569 -1.897699e-06 0.000000e+00 3.425272e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 81 + CD2_GB_1_Protein_7 N_GB_1_Protein_11 1 0.000000e+00 3.301312e-06 ; 0.349320 -3.301312e-06 0.000000e+00 2.189427e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 82 + CD2_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 3.899084e-05 ; 0.429121 -3.899084e-05 0.000000e+00 1.085952e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 83 + CD2_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 3.705588e-05 ; 0.427305 -3.705588e-05 7.915000e-06 1.896290e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 84 + CD2_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 6.237199e-06 ; 0.368340 -6.237199e-06 0.000000e+00 8.216638e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 58 85 + CD2_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 8.558521e-05 ; 0.458177 -8.558521e-05 0.000000e+00 1.689830e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 86 + CD2_GB_1_Protein_7 C_GB_1_Protein_11 1 0.000000e+00 5.417191e-06 ; 0.364039 -5.417191e-06 0.000000e+00 1.408690e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 87 + CD2_GB_1_Protein_7 O_GB_1_Protein_11 1 0.000000e+00 1.592030e-06 ; 0.328722 -1.592030e-06 0.000000e+00 7.177600e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 88 CD2_GB_1_Protein_7 CA_GB_1_Protein_12 1 5.383470e-03 4.483124e-05 ; 0.450215 1.616158e-01 2.418106e-01 1.221265e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 90 CD2_GB_1_Protein_7 CB_GB_1_Protein_12 1 1.778747e-03 5.077903e-06 ; 0.376642 1.557700e-01 3.489225e-01 2.133715e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 91 CD2_GB_1_Protein_7 CG_GB_1_Protein_12 1 1.533527e-03 4.372828e-06 ; 0.376570 1.344499e-01 4.485257e-01 5.510202e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 92 @@ -3275,7 +4049,10 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_7 N_GB_1_Protein_13 1 1.758767e-03 5.172961e-06 ; 0.378520 1.494918e-01 6.093585e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 97 CD2_GB_1_Protein_7 CA_GB_1_Protein_13 1 3.685063e-03 1.842034e-05 ; 0.413500 1.843029e-01 1.903536e-01 4.002400e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 98 CD2_GB_1_Protein_7 CB_GB_1_Protein_13 1 4.438494e-03 5.235605e-05 ; 0.477114 9.406855e-02 1.047927e-02 4.825650e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 99 - CD2_GB_1_Protein_7 CG_GB_1_Protein_13 1 0.000000e+00 1.341581e-05 ; 0.392616 -1.341581e-05 3.064900e-04 1.086552e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 100 + CD2_GB_1_Protein_7 CG_GB_1_Protein_13 1 0.000000e+00 1.281530e-05 ; 0.391121 -1.281530e-05 3.064900e-04 1.086552e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 100 + CD2_GB_1_Protein_7 CD_GB_1_Protein_13 1 0.000000e+00 1.397337e-05 ; 0.393951 -1.397337e-05 0.000000e+00 2.353772e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 101 + CD2_GB_1_Protein_7 CE_GB_1_Protein_13 1 0.000000e+00 1.362844e-05 ; 0.393131 -1.362844e-05 0.000000e+00 1.869705e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 102 + CD2_GB_1_Protein_7 NZ_GB_1_Protein_13 1 0.000000e+00 5.712375e-06 ; 0.365652 -5.712375e-06 0.000000e+00 2.287030e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 58 103 CD2_GB_1_Protein_7 C_GB_1_Protein_13 1 2.341860e-03 8.578064e-06 ; 0.392619 1.598353e-01 8.547923e-02 1.794000e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 104 CD2_GB_1_Protein_7 O_GB_1_Protein_13 1 8.104535e-04 1.678469e-06 ; 0.357024 9.783246e-02 1.123984e-02 3.999550e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 105 CD2_GB_1_Protein_7 N_GB_1_Protein_14 1 1.515823e-03 3.386022e-06 ; 0.361554 1.696474e-01 1.178411e-01 2.001000e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 106 @@ -3283,12 +4060,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_7 C_GB_1_Protein_14 1 4.199140e-03 3.015210e-05 ; 0.439231 1.461986e-01 5.471093e-02 4.751500e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 108 CD2_GB_1_Protein_7 O_GB_1_Protein_14 1 1.672758e-03 7.136912e-06 ; 0.402729 9.801571e-02 1.130744e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 109 CD2_GB_1_Protein_7 CA_GB_1_Protein_15 1 7.596187e-03 1.279691e-04 ; 0.506312 1.127266e-01 1.829850e-02 1.998375e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 111 - CD2_GB_1_Protein_7 C_GB_1_Protein_15 1 0.000000e+00 5.661215e-06 ; 0.365378 -5.661215e-06 9.994250e-05 1.893850e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 117 - CD2_GB_1_Protein_7 N_GB_1_Protein_16 1 0.000000e+00 2.845308e-06 ; 0.345020 -2.845308e-06 3.434375e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 119 CD2_GB_1_Protein_7 CB_GB_1_Protein_16 1 4.983555e-03 6.388084e-05 ; 0.483770 9.719589e-02 1.733575e-02 7.206525e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 121 - CD2_GB_1_Protein_7 OG1_GB_1_Protein_16 1 0.000000e+00 2.139273e-06 ; 0.336916 -2.139273e-06 3.632875e-04 2.087250e-05 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 58 122 CD2_GB_1_Protein_7 CG2_GB_1_Protein_16 1 2.512434e-03 1.139933e-05 ; 0.406878 1.384363e-01 4.243925e-02 3.911675e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 123 - CD2_GB_1_Protein_7 O_GB_1_Protein_30 1 0.000000e+00 1.751400e-06 ; 0.331346 -1.751400e-06 1.291650e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 226 CD2_GB_1_Protein_7 CA_GB_1_Protein_33 1 9.787475e-03 1.548934e-04 ; 0.501065 1.546138e-01 7.205436e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 246 CD2_GB_1_Protein_7 CB_GB_1_Protein_33 1 5.737925e-03 5.598300e-05 ; 0.462257 1.470258e-01 5.621210e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 247 CD2_GB_1_Protein_7 CG_GB_1_Protein_33 1 4.260126e-03 2.849017e-05 ; 0.434056 1.592539e-01 8.386838e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 248 @@ -3305,25 +4078,18 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_7 CB_GB_1_Protein_34 1 1.882086e-03 3.893063e-06 ; 0.356951 2.274718e-01 7.816632e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 259 CD2_GB_1_Protein_7 C_GB_1_Protein_34 1 5.102917e-03 3.766386e-05 ; 0.441250 1.728432e-01 1.308311e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 260 CD2_GB_1_Protein_7 O_GB_1_Protein_34 1 1.917213e-03 7.845054e-06 ; 0.399933 1.171344e-01 2.113751e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 261 - CD2_GB_1_Protein_7 N_GB_1_Protein_37 1 0.000000e+00 4.705344e-06 ; 0.359790 -4.705344e-06 1.867500e-06 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 278 CD2_GB_1_Protein_7 CA_GB_1_Protein_37 1 8.569047e-03 1.022631e-04 ; 0.478040 1.795089e-01 1.627178e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 279 CD2_GB_1_Protein_7 CB_GB_1_Protein_37 1 1.594527e-03 3.062490e-06 ; 0.352566 2.075530e-01 4.073428e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 280 CD2_GB_1_Protein_7 CG_GB_1_Protein_37 1 1.323630e-03 2.333526e-06 ; 0.347569 1.876983e-01 2.127221e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 281 CD2_GB_1_Protein_7 OD1_GB_1_Protein_37 1 6.614807e-04 7.032427e-07 ; 0.319471 1.555497e-01 7.429489e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 282 CD2_GB_1_Protein_7 ND2_GB_1_Protein_37 1 1.110095e-03 1.637928e-06 ; 0.337408 1.880900e-01 2.154660e-01 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 58 283 - CD2_GB_1_Protein_7 O_GB_1_Protein_37 1 0.000000e+00 1.666012e-06 ; 0.329969 -1.666012e-06 1.998675e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 285 CD2_GB_1_Protein_7 CA_GB_1_Protein_39 1 1.237077e-02 1.813406e-04 ; 0.494709 2.109785e-01 4.556573e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 291 CD2_GB_1_Protein_7 CB_GB_1_Protein_39 1 2.779487e-03 8.254547e-06 ; 0.379130 2.339785e-01 9.671268e-01 1.998025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 292 CD2_GB_1_Protein_7 CG1_GB_1_Protein_39 1 2.370347e-03 6.105780e-06 ; 0.370244 2.300503e-01 8.504745e-01 1.999175e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 293 CD2_GB_1_Protein_7 CG2_GB_1_Protein_39 1 2.008433e-03 4.311682e-06 ; 0.359168 2.338880e-01 9.642686e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 294 CD2_GB_1_Protein_7 O_GB_1_Protein_39 1 7.131033e-04 1.515748e-06 ; 0.358574 8.387215e-02 7.118280e-03 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 296 - CD2_GB_1_Protein_7 CA_GB_1_Protein_40 1 0.000000e+00 3.488388e-05 ; 0.425160 -3.488388e-05 1.237250e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 298 - CD2_GB_1_Protein_7 NE1_GB_1_Protein_43 1 0.000000e+00 4.141789e-06 ; 0.355986 -4.141789e-06 1.432575e-04 0.000000e+00 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 58 324 - CD2_GB_1_Protein_7 CE2_GB_1_Protein_43 1 0.000000e+00 4.849070e-06 ; 0.360693 -4.849070e-06 3.746425e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 325 CD2_GB_1_Protein_7 CZ2_GB_1_Protein_43 1 3.530199e-03 2.799429e-05 ; 0.446559 1.112933e-01 1.746011e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 327 - CD2_GB_1_Protein_7 CZ3_GB_1_Protein_43 1 0.000000e+00 5.408284e-06 ; 0.363989 -5.408284e-06 1.508250e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 328 CD2_GB_1_Protein_7 CH2_GB_1_Protein_43 1 2.788496e-03 2.088626e-05 ; 0.442332 9.307203e-02 9.618590e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 329 - CD2_GB_1_Protein_7 CA_GB_1_Protein_53 1 0.000000e+00 2.792781e-05 ; 0.417353 -2.792781e-05 1.177750e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 407 CD2_GB_1_Protein_7 N_GB_1_Protein_54 1 3.344630e-03 2.123776e-05 ; 0.430322 1.316823e-01 3.402423e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 58 413 CD2_GB_1_Protein_7 CA_GB_1_Protein_54 1 7.802650e-03 7.109518e-05 ; 0.457018 2.140840e-01 5.043937e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 414 CD2_GB_1_Protein_7 CB_GB_1_Protein_54 1 1.689108e-03 3.189057e-06 ; 0.351561 2.236621e-01 6.900512e-01 1.647275e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 58 415 @@ -3331,14 +4097,26 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD2_GB_1_Protein_7 CG2_GB_1_Protein_54 1 1.520576e-03 2.700464e-06 ; 0.347994 2.140514e-01 5.038569e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 58 417 CD2_GB_1_Protein_7 C_GB_1_Protein_54 1 4.850839e-03 3.983448e-05 ; 0.449166 1.476776e-01 5.742375e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 418 CD2_GB_1_Protein_7 O_GB_1_Protein_54 1 2.100389e-03 6.775340e-06 ; 0.384390 1.627827e-01 9.413388e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 58 419 - CD2_GB_1_Protein_7 CB_GB_1_Protein_56 1 0.000000e+00 1.260128e-05 ; 0.390572 -1.260128e-05 2.223250e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 58 429 - CD2_GB_1_Protein_7 CD_GB_1_Protein_56 1 0.000000e+00 4.900882e-06 ; 0.361013 -4.900882e-06 3.443550e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 58 431 C_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 1.114538e-06 ; 0.319098 -1.114538e-06 9.966675e-01 9.442507e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 59 64 C_GB_1_Protein_7 OD1_GB_1_Protein_8 1 0.000000e+00 7.410739e-07 ; 0.308429 -7.410739e-07 8.896730e-01 4.148608e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 59 65 C_GB_1_Protein_7 ND2_GB_1_Protein_8 1 0.000000e+00 3.143948e-06 ; 0.347901 -3.143948e-06 8.258141e-01 4.880105e-01 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 59 66 C_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.602212e-01 9.068399e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 59 68 C_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 1.802826e-06 ; 0.332146 -1.802826e-06 9.999272e-01 9.367831e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 59 69 C_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 7.839671e-06 ; 0.375426 -7.839671e-06 9.254457e-01 5.388834e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 70 + C_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 1.609777e-06 ; 0.329026 -1.609777e-06 0.000000e+00 2.665813e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 59 71 + C_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 7.862836e-07 ; 0.309955 -7.862836e-07 0.000000e+00 4.903572e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 59 72 + C_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 9.109480e-07 ; 0.313779 -9.109480e-07 0.000000e+00 1.133131e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 59 73 + C_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 7.875890e-06 ; 0.375571 -7.875890e-06 0.000000e+00 1.635147e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 74 + C_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 4.121979e-06 ; 0.355843 -4.121979e-06 0.000000e+00 1.508027e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 75 + C_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 4.093229e-06 ; 0.355636 -4.093229e-06 0.000000e+00 1.114835e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 76 + C_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 3.856724e-06 ; 0.353876 -3.856724e-06 0.000000e+00 5.479305e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 77 + C_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 3.095523e-06 ; 0.347452 -3.095523e-06 0.000000e+00 5.215852e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 78 + C_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 3.118879e-06 ; 0.347669 -3.118879e-06 0.000000e+00 2.143022e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 59 79 + C_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 9.782084e-07 ; 0.315648 -9.782084e-07 0.000000e+00 1.867945e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 59 81 + C_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 1.400641e-05 ; 0.394028 -1.400641e-05 0.000000e+00 8.030300e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 83 + C_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 1.552160e-05 ; 0.397415 -1.552160e-05 0.000000e+00 1.960707e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 84 + C_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 1.319274e-06 ; 0.323614 -1.319274e-06 0.000000e+00 1.510167e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 59 85 + C_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 6.016986e-06 ; 0.367239 -6.016986e-06 0.000000e+00 3.737957e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 59 86 C_GB_1_Protein_7 CA_GB_1_Protein_12 1 5.356041e-03 7.444041e-05 ; 0.490336 9.634277e-02 1.070510e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 90 C_GB_1_Protein_7 CB_GB_1_Protein_12 1 2.470009e-03 1.713030e-05 ; 0.436694 8.903736e-02 8.429002e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 91 C_GB_1_Protein_7 CG_GB_1_Protein_12 1 4.605639e-03 3.751813e-05 ; 0.448565 1.413444e-01 4.667593e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 92 @@ -3362,17 +4140,12 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_7 CB_GB_1_Protein_39 1 6.653968e-03 8.400506e-05 ; 0.482545 1.317638e-01 3.411504e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 292 C_GB_1_Protein_7 CG1_GB_1_Protein_39 1 4.304710e-03 2.790881e-05 ; 0.431817 1.659918e-01 1.045558e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 59 293 C_GB_1_Protein_7 CG2_GB_1_Protein_39 1 3.588950e-03 2.522538e-05 ; 0.437668 1.276548e-01 2.982325e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 59 294 - C_GB_1_Protein_7 CA_GB_1_Protein_53 1 0.000000e+00 2.010868e-05 ; 0.406083 -2.010868e-05 7.160000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 407 C_GB_1_Protein_7 CA_GB_1_Protein_54 1 1.207470e-02 1.637338e-04 ; 0.488327 2.226150e-01 6.668080e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 414 C_GB_1_Protein_7 CB_GB_1_Protein_54 1 9.856394e-03 1.108415e-04 ; 0.473330 2.191158e-01 5.946690e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 415 C_GB_1_Protein_7 CG1_GB_1_Protein_54 1 4.637766e-03 2.868331e-05 ; 0.428437 1.874686e-01 2.111290e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 59 416 - C_GB_1_Protein_7 CG2_GB_1_Protein_54 1 0.000000e+00 4.976350e-06 ; 0.361473 -4.976350e-06 3.045650e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 59 417 C_GB_1_Protein_7 C_GB_1_Protein_54 1 5.414992e-03 3.342719e-05 ; 0.428302 2.192986e-01 5.982358e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 59 418 C_GB_1_Protein_7 O_GB_1_Protein_54 1 1.176590e-03 1.473251e-06 ; 0.328303 2.349166e-01 9.972740e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 59 419 C_GB_1_Protein_7 CA_GB_1_Protein_55 1 9.216711e-03 1.389612e-04 ; 0.497034 1.528264e-01 6.796107e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 421 - C_GB_1_Protein_7 CB_GB_1_Protein_55 1 0.000000e+00 1.909728e-05 ; 0.404341 -1.909728e-05 1.299250e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 59 422 - C_GB_1_Protein_7 CB_GB_1_Protein_56 1 0.000000e+00 9.373475e-06 ; 0.381059 -9.373475e-06 1.142750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 429 - C_GB_1_Protein_7 CG_GB_1_Protein_56 1 0.000000e+00 8.625624e-06 ; 0.378427 -8.625624e-06 2.833000e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 59 430 O_GB_1_Protein_7 O_GB_1_Protein_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 60 O_GB_1_Protein_7 CB_GB_1_Protein_8 1 0.000000e+00 1.262610e-05 ; 0.390636 -1.262610e-05 9.999944e-01 9.997083e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 63 O_GB_1_Protein_7 CG_GB_1_Protein_8 1 0.000000e+00 9.337923e-07 ; 0.314428 -9.337923e-07 8.992320e-01 3.871987e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 60 64 @@ -3382,9 +4155,23 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_7 O_GB_1_Protein_8 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.279811e-01 8.796354e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 68 O_GB_1_Protein_7 N_GB_1_Protein_9 1 0.000000e+00 1.163997e-06 ; 0.320255 -1.163997e-06 9.318263e-01 6.079031e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 60 69 O_GB_1_Protein_7 CA_GB_1_Protein_9 1 0.000000e+00 5.214690e-06 ; 0.362885 -5.214690e-06 2.095009e-01 3.157934e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 70 + O_GB_1_Protein_7 C_GB_1_Protein_9 1 0.000000e+00 5.569958e-07 ; 0.301176 -5.569958e-07 0.000000e+00 3.266680e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 60 71 O_GB_1_Protein_7 O_GB_1_Protein_9 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.193082e-02 1.428557e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 72 - O_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 81 - O_GB_1_Protein_7 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 88 + O_GB_1_Protein_7 N_GB_1_Protein_10 1 0.000000e+00 6.330290e-07 ; 0.304405 -6.330290e-07 0.000000e+00 1.827698e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 60 73 + O_GB_1_Protein_7 CA_GB_1_Protein_10 1 0.000000e+00 4.615569e-06 ; 0.359213 -4.615569e-06 0.000000e+00 2.282914e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 74 + O_GB_1_Protein_7 CB_GB_1_Protein_10 1 0.000000e+00 4.066616e-06 ; 0.355443 -4.066616e-06 0.000000e+00 2.218024e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 75 + O_GB_1_Protein_7 CG_GB_1_Protein_10 1 0.000000e+00 4.176655e-06 ; 0.356234 -4.176655e-06 0.000000e+00 1.786332e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 76 + O_GB_1_Protein_7 CD_GB_1_Protein_10 1 0.000000e+00 2.779406e-06 ; 0.344347 -2.779406e-06 0.000000e+00 1.173705e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 77 + O_GB_1_Protein_7 CE_GB_1_Protein_10 1 0.000000e+00 2.232060e-06 ; 0.338111 -2.232060e-06 0.000000e+00 6.045740e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 78 + O_GB_1_Protein_7 NZ_GB_1_Protein_10 1 0.000000e+00 4.727979e-06 ; 0.359934 -4.727979e-06 0.000000e+00 4.865042e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 60 79 + O_GB_1_Protein_7 C_GB_1_Protein_10 1 0.000000e+00 9.971707e-07 ; 0.316153 -9.971707e-07 0.000000e+00 2.228132e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 60 80 + O_GB_1_Protein_7 O_GB_1_Protein_10 1 0.000000e+00 1.195277e-05 ; 0.388856 -1.195277e-05 0.000000e+00 1.308971e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 81 + O_GB_1_Protein_7 N_GB_1_Protein_11 1 0.000000e+00 4.916216e-07 ; 0.298059 -4.916216e-07 0.000000e+00 5.518150e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 60 82 + O_GB_1_Protein_7 CA_GB_1_Protein_11 1 0.000000e+00 4.886615e-06 ; 0.360925 -4.886615e-06 0.000000e+00 1.778045e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 83 + O_GB_1_Protein_7 CB_GB_1_Protein_11 1 0.000000e+00 5.317672e-06 ; 0.363477 -5.317672e-06 0.000000e+00 3.949315e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 84 + O_GB_1_Protein_7 OG1_GB_1_Protein_11 1 0.000000e+00 4.330426e-07 ; 0.294925 -4.330426e-07 0.000000e+00 1.997185e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 60 85 + O_GB_1_Protein_7 CG2_GB_1_Protein_11 1 0.000000e+00 2.476239e-06 ; 0.341048 -2.476239e-06 0.000000e+00 4.605360e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 60 86 + O_GB_1_Protein_7 O_GB_1_Protein_11 1 0.000000e+00 3.156677e-06 ; 0.348019 -3.156677e-06 0.000000e+00 6.837600e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 88 O_GB_1_Protein_7 CA_GB_1_Protein_12 1 2.834443e-03 1.528024e-05 ; 0.418739 1.314453e-01 3.376145e-02 1.901000e-05 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 90 O_GB_1_Protein_7 CB_GB_1_Protein_12 1 6.236228e-04 8.580455e-07 ; 0.333502 1.133114e-01 1.865204e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 91 O_GB_1_Protein_7 CG_GB_1_Protein_12 1 1.230506e-03 2.671102e-06 ; 0.359833 1.417154e-01 6.346609e-02 6.147150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 92 @@ -3405,9 +4192,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_7 CA_GB_1_Protein_14 1 1.622192e-03 2.811106e-06 ; 0.346574 2.340279e-01 9.686918e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 60 107 O_GB_1_Protein_7 C_GB_1_Protein_14 1 1.757170e-03 3.332266e-06 ; 0.351820 2.316477e-01 8.961111e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 60 108 O_GB_1_Protein_7 O_GB_1_Protein_14 1 4.570483e-04 2.222376e-07 ; 0.280420 2.349885e-01 9.996233e-01 2.259475e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 109 - O_GB_1_Protein_7 N_GB_1_Protein_15 1 0.000000e+00 5.568458e-07 ; 0.301170 -5.568458e-07 1.334625e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 60 110 - O_GB_1_Protein_7 CA_GB_1_Protein_15 1 0.000000e+00 4.319105e-06 ; 0.357231 -4.319105e-06 3.367775e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 60 111 - O_GB_1_Protein_7 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 115 + O_GB_1_Protein_7 OE1_GB_1_Protein_15 1 0.000000e+00 2.474704e-06 ; 0.341031 -2.474704e-06 0.000000e+00 5.297575e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 60 115 O_GB_1_Protein_7 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 116 O_GB_1_Protein_7 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 118 O_GB_1_Protein_7 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 125 @@ -3470,14 +4255,25 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_7 O_GB_1_Protein_54 1 5.674543e-03 3.575654e-05 ; 0.429771 2.251367e-01 7.241622e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 60 419 O_GB_1_Protein_7 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 426 O_GB_1_Protein_7 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 432 - O_GB_1_Protein_7 OE2_GB_1_Protein_56 1 0.000000e+00 2.844333e-06 ; 0.345010 -2.844333e-06 1.226375e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 60 433 + O_GB_1_Protein_7 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 433 O_GB_1_Protein_7 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 435 O_GB_1_Protein_7 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 436 N_GB_1_Protein_8 OD1_GB_1_Protein_8 1 0.000000e+00 2.256884e-06 ; 0.338422 -2.256884e-06 9.772187e-01 7.047608e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 61 65 N_GB_1_Protein_8 ND2_GB_1_Protein_8 1 0.000000e+00 2.257847e-06 ; 0.338434 -2.257847e-06 9.394482e-01 8.714085e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 61 66 N_GB_1_Protein_8 CA_GB_1_Protein_9 1 0.000000e+00 2.389851e-06 ; 0.340041 -2.389851e-06 9.999744e-01 9.660582e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 70 - N_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 1.719230e-06 ; 0.330835 -1.719230e-06 9.470000e-06 3.342066e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 61 71 - N_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 8.128957e-06 ; 0.376562 -8.128957e-06 2.607825e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 90 + N_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 9.586541e-07 ; 0.315117 -9.586541e-07 9.470000e-06 3.342066e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 61 71 + N_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 3.463515e-07 ; 0.289485 -3.463515e-07 0.000000e+00 3.460495e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 61 72 + N_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 4.444435e-07 ; 0.295564 -4.444435e-07 0.000000e+00 8.299365e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 61 73 + N_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 2.972178e-06 ; 0.346276 -2.972178e-06 0.000000e+00 4.823982e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 74 + N_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 4.449537e-06 ; 0.358118 -4.449537e-06 0.000000e+00 2.307467e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 75 + N_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 4.654450e-06 ; 0.359464 -4.654450e-06 0.000000e+00 3.542312e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 76 + N_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 3.974399e-06 ; 0.354764 -3.974399e-06 0.000000e+00 8.540850e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 77 + N_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 3.756016e-06 ; 0.353097 -3.756016e-06 0.000000e+00 5.408950e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 78 + N_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 1.584448e-06 ; 0.328592 -1.584448e-06 0.000000e+00 6.777650e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 61 79 + N_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 5.153104e-07 ; 0.299230 -5.153104e-07 0.000000e+00 8.065375e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 61 81 + N_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 7.780242e-06 ; 0.375188 -7.780242e-06 0.000000e+00 5.636150e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 84 + N_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 6.684661e-07 ; 0.305790 -6.684661e-07 0.000000e+00 4.888925e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 61 85 + N_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 3.184844e-06 ; 0.348276 -3.184844e-06 0.000000e+00 1.579540e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 86 N_GB_1_Protein_8 C_GB_1_Protein_12 1 1.426718e-03 6.946731e-06 ; 0.411693 7.325480e-02 5.029162e-03 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 61 95 N_GB_1_Protein_8 O_GB_1_Protein_12 1 1.354214e-03 2.403794e-06 ; 0.347965 1.907292e-01 2.349003e-01 3.542500e-06 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 61 96 N_GB_1_Protein_8 CA_GB_1_Protein_13 1 6.315951e-03 4.327764e-05 ; 0.435817 2.304379e-01 8.613311e-01 1.223900e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 98 @@ -3485,9 +4281,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_8 CG_GB_1_Protein_13 1 4.791270e-03 3.093167e-05 ; 0.431511 1.855402e-01 1.982183e-01 4.978750e-05 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 100 N_GB_1_Protein_8 CD_GB_1_Protein_13 1 3.703511e-03 2.395552e-05 ; 0.431650 1.431403e-01 4.950096e-02 1.154500e-05 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 101 N_GB_1_Protein_8 CE_GB_1_Protein_13 1 1.968718e-03 1.373528e-05 ; 0.437128 7.054554e-02 4.602517e-03 5.062500e-06 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 102 - N_GB_1_Protein_8 NZ_GB_1_Protein_13 1 0.000000e+00 1.622701e-06 ; 0.329246 -1.622701e-06 2.541975e-04 2.001125e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 61 103 - N_GB_1_Protein_8 C_GB_1_Protein_13 1 0.000000e+00 1.560224e-06 ; 0.328170 -1.560224e-06 3.509025e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 61 104 - N_GB_1_Protein_8 CA_GB_1_Protein_14 1 0.000000e+00 4.303250e-06 ; 0.357122 -4.303250e-06 1.232400e-04 1.244650e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 107 N_GB_1_Protein_8 CB_GB_1_Protein_39 1 4.139489e-03 4.272096e-05 ; 0.466605 1.002749e-01 1.217501e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 292 N_GB_1_Protein_8 CG1_GB_1_Protein_39 1 3.196609e-03 1.465184e-05 ; 0.407568 1.743520e-01 1.374523e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 293 N_GB_1_Protein_8 CG2_GB_1_Protein_39 1 1.865304e-03 1.082316e-05 ; 0.423904 8.036841e-02 6.347237e-03 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 294 @@ -3496,27 +4289,29 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_8 CA_GB_1_Protein_54 1 6.679938e-03 4.752364e-05 ; 0.438554 2.347335e-01 9.913188e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 414 N_GB_1_Protein_8 CB_GB_1_Protein_54 1 6.770806e-03 5.064149e-05 ; 0.442226 2.263155e-01 7.526395e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 415 N_GB_1_Protein_8 CG1_GB_1_Protein_54 1 3.251109e-03 1.401619e-05 ; 0.403428 1.885268e-01 2.185677e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 416 - N_GB_1_Protein_8 CG2_GB_1_Protein_54 1 0.000000e+00 3.170896e-06 ; 0.348149 -3.170896e-06 1.378625e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 417 N_GB_1_Protein_8 C_GB_1_Protein_54 1 1.846596e-03 3.628649e-06 ; 0.353912 2.349301e-01 9.977167e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 61 418 N_GB_1_Protein_8 O_GB_1_Protein_54 1 1.944647e-04 4.023070e-08 ; 0.243194 2.349979e-01 9.999325e-01 2.000850e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 61 419 N_GB_1_Protein_8 N_GB_1_Protein_55 1 1.869789e-03 7.263388e-06 ; 0.396483 1.203333e-01 2.346992e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 61 420 N_GB_1_Protein_8 CA_GB_1_Protein_55 1 4.864714e-03 2.521672e-05 ; 0.416011 2.346205e-01 9.876587e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 421 N_GB_1_Protein_8 CB_GB_1_Protein_55 1 7.881129e-03 7.888780e-05 ; 0.464234 1.968371e-01 2.868670e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 422 N_GB_1_Protein_8 OG1_GB_1_Protein_55 1 8.967629e-04 2.809596e-06 ; 0.382526 7.155688e-02 4.757372e-03 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 61 423 - N_GB_1_Protein_8 CG2_GB_1_Protein_55 1 0.000000e+00 2.925309e-06 ; 0.345818 -2.925309e-06 2.744400e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 61 424 - N_GB_1_Protein_8 N_GB_1_Protein_56 1 0.000000e+00 1.279670e-06 ; 0.322794 -1.279670e-06 1.311250e-05 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 61 427 - N_GB_1_Protein_8 CA_GB_1_Protein_56 1 0.000000e+00 1.294688e-05 ; 0.391454 -1.294688e-05 1.960000e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 61 428 - N_GB_1_Protein_8 CB_GB_1_Protein_56 1 0.000000e+00 3.774524e-06 ; 0.353242 -3.774524e-06 3.724500e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 429 - N_GB_1_Protein_8 CG_GB_1_Protein_56 1 0.000000e+00 4.863897e-06 ; 0.360785 -4.863897e-06 3.814500e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 61 430 CA_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 9.619353e-06 ; 0.381882 -9.619353e-06 1.000000e+00 9.999825e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 71 CA_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 2.676503e-06 ; 0.343266 -2.676503e-06 9.996832e-01 6.860965e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 62 72 CA_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 1.479464e-04 ; 0.479559 -1.479464e-04 6.291585e-03 3.341123e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 73 CA_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 6.223877e-04 ; 0.540553 -6.223877e-04 3.307305e-02 3.336315e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 74 - CA_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 3.501332e-05 ; 0.425291 -3.501332e-05 2.422250e-05 2.183866e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 78 - CA_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 9.618662e-06 ; 0.381879 -9.618662e-06 1.894650e-04 1.286515e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 62 79 - CA_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 4.627512e-05 ; 0.435290 -4.627512e-05 1.868900e-04 1.794733e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 83 - CA_GB_1_Protein_8 C_GB_1_Protein_11 1 0.000000e+00 1.567028e-05 ; 0.397731 -1.567028e-05 9.784500e-05 3.427575e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 87 - CA_GB_1_Protein_8 N_GB_1_Protein_12 1 0.000000e+00 1.023132e-05 ; 0.383850 -1.023132e-05 3.086250e-05 1.684200e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 89 + CA_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 2.875387e-05 ; 0.418368 -2.875387e-05 0.000000e+00 1.614351e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 75 + CA_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 3.145934e-05 ; 0.421514 -3.145934e-05 0.000000e+00 1.097609e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 76 + CA_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 2.338111e-05 ; 0.411218 -2.338111e-05 0.000000e+00 3.673843e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 77 + CA_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 2.285490e-05 ; 0.410439 -2.285490e-05 2.422250e-05 2.183866e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 78 + CA_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 8.122592e-06 ; 0.376537 -8.122592e-06 1.894650e-04 1.286515e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 62 79 + CA_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 8.977191e-06 ; 0.379689 -8.977191e-06 0.000000e+00 4.083914e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 80 + CA_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 3.604800e-06 ; 0.351890 -3.604800e-06 0.000000e+00 4.493729e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 62 81 + CA_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 3.289125e-06 ; 0.349213 -3.289125e-06 0.000000e+00 5.806392e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 82 + CA_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 3.864064e-05 ; 0.428799 -3.864064e-05 1.868900e-04 1.794733e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 83 + CA_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 4.687327e-05 ; 0.435756 -4.687327e-05 0.000000e+00 2.178531e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 84 + CA_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 5.481357e-06 ; 0.364396 -5.481357e-06 0.000000e+00 9.814132e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 62 85 + CA_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 2.080471e-05 ; 0.407237 -2.080471e-05 0.000000e+00 2.015085e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 86 + CA_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 4.571836e-06 ; 0.358928 -4.571836e-06 0.000000e+00 9.927800e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 62 88 CA_GB_1_Protein_8 CA_GB_1_Protein_12 1 2.019434e-02 5.327683e-04 ; 0.545613 1.913643e-01 2.398325e-01 3.997075e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 90 CA_GB_1_Protein_8 CB_GB_1_Protein_12 1 7.140059e-03 1.201998e-04 ; 0.506252 1.060327e-01 3.948310e-02 1.229187e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 91 CA_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 5.271633e-05 ; 0.440043 -5.271633e-05 4.277029e-02 5.217067e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 92 @@ -3534,18 +4329,15 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_8 C_GB_1_Protein_13 1 1.028158e-02 1.303994e-04 ; 0.482913 2.026675e-01 3.471641e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 104 CA_GB_1_Protein_8 N_GB_1_Protein_14 1 7.906574e-03 7.859187e-05 ; 0.463694 1.988562e-01 3.064593e-01 1.997125e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 106 CA_GB_1_Protein_8 CA_GB_1_Protein_14 1 8.974508e-03 1.977817e-04 ; 0.529496 1.018064e-01 1.280068e-02 3.996850e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 107 - CA_GB_1_Protein_8 C_GB_1_Protein_14 1 0.000000e+00 1.714099e-05 ; 0.400716 -1.714099e-05 4.113750e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 108 CA_GB_1_Protein_8 CB_GB_1_Protein_39 1 1.866406e-02 5.270064e-04 ; 0.551825 1.652480e-01 1.020420e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 292 CA_GB_1_Protein_8 CG1_GB_1_Protein_39 1 1.029770e-02 1.303525e-04 ; 0.482758 2.033767e-01 3.553135e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 293 CA_GB_1_Protein_8 CG2_GB_1_Protein_39 1 9.772822e-03 1.575832e-04 ; 0.502630 1.515200e-01 6.511714e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 294 CA_GB_1_Protein_8 CB_GB_1_Protein_53 1 1.114372e-02 3.774360e-04 ; 0.568812 8.225406e-02 6.751200e-03 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 408 - CA_GB_1_Protein_8 OG1_GB_1_Protein_53 1 0.000000e+00 1.008278e-05 ; 0.383382 -1.008278e-05 1.347500e-06 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 62 409 CA_GB_1_Protein_8 CG2_GB_1_Protein_53 1 1.159737e-02 1.755043e-04 ; 0.497342 1.915892e-01 2.416044e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 410 CA_GB_1_Protein_8 N_GB_1_Protein_54 1 3.499406e-03 3.874243e-05 ; 0.472098 7.902087e-02 6.073447e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 413 CA_GB_1_Protein_8 CA_GB_1_Protein_54 1 1.910915e-02 3.886290e-04 ; 0.522455 2.349026e-01 9.968164e-01 8.028500e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 414 CA_GB_1_Protein_8 CB_GB_1_Protein_54 1 2.357208e-02 6.146228e-04 ; 0.544547 2.260097e-01 7.451475e-01 2.001050e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 415 CA_GB_1_Protein_8 CG1_GB_1_Protein_54 1 1.190350e-02 1.984096e-04 ; 0.505415 1.785364e-01 1.576214e-01 1.225000e-07 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 416 - CA_GB_1_Protein_8 CG2_GB_1_Protein_54 1 0.000000e+00 2.993535e-05 ; 0.419774 -2.993535e-05 6.146500e-05 1.909325e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 62 417 CA_GB_1_Protein_8 C_GB_1_Protein_54 1 4.804690e-03 2.456038e-05 ; 0.415045 2.349826e-01 9.994309e-01 1.998250e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 62 418 CA_GB_1_Protein_8 O_GB_1_Protein_54 1 8.447301e-04 7.591192e-07 ; 0.310646 2.349990e-01 9.999665e-01 2.000475e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 62 419 CA_GB_1_Protein_8 N_GB_1_Protein_55 1 8.368203e-03 7.556772e-05 ; 0.456335 2.316691e-01 8.967383e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 62 420 @@ -3558,32 +4350,43 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_8 CA_GB_1_Protein_56 1 2.599782e-02 7.438888e-04 ; 0.553047 2.271464e-01 7.733830e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 62 428 CA_GB_1_Protein_8 CB_GB_1_Protein_56 1 1.568899e-02 3.213871e-04 ; 0.523085 1.914705e-01 2.406673e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 429 CA_GB_1_Protein_8 CG_GB_1_Protein_56 1 1.219727e-02 2.707761e-04 ; 0.530141 1.373583e-01 4.096835e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 62 430 - CA_GB_1_Protein_8 O1_GB_1_Protein_56 1 0.000000e+00 5.236716e-06 ; 0.363013 -5.236716e-06 6.290000e-06 1.437775e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 62 435 CB_GB_1_Protein_8 CA_GB_1_Protein_9 1 0.000000e+00 3.293263e-05 ; 0.423125 -3.293263e-05 1.000000e+00 9.999858e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 70 CB_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 1.582682e-05 ; 0.398061 -1.582682e-05 2.854130e-01 4.669862e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 63 71 CB_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 4.594466e-06 ; 0.359076 -4.594466e-06 2.089941e-01 2.608761e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 63 72 - CB_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 7.811094e-06 ; 0.375312 -7.811094e-06 1.894250e-04 1.412184e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 63 79 - CB_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 4.524553e-05 ; 0.434475 -4.524553e-05 6.809750e-05 1.750192e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 90 - CB_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 2.966104e-05 ; 0.419452 -2.966104e-05 5.138000e-05 8.877967e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 92 - CB_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.685146e-05 ; 0.400147 -1.685146e-05 7.954500e-05 5.762852e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 93 - CB_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 1.300751e-05 ; 0.391606 -1.300751e-05 1.895625e-04 6.904332e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 94 + CB_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 4.454932e-06 ; 0.358154 -4.454932e-06 0.000000e+00 1.638544e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 73 + CB_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 3.396517e-05 ; 0.424215 -3.396517e-05 0.000000e+00 1.666829e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 74 + CB_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 1.669703e-05 ; 0.399840 -1.669703e-05 0.000000e+00 9.114354e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 75 + CB_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 2.760235e-05 ; 0.416945 -2.760235e-05 0.000000e+00 6.169023e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 76 + CB_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 2.077736e-05 ; 0.407192 -2.077736e-05 0.000000e+00 3.456498e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 77 + CB_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 2.513412e-05 ; 0.413703 -2.513412e-05 0.000000e+00 2.462274e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 78 + CB_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 7.084890e-06 ; 0.372273 -7.084890e-06 1.894250e-04 1.412184e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 63 79 + CB_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 5.170018e-06 ; 0.362625 -5.170018e-06 0.000000e+00 4.079336e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 63 80 + CB_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 5.818579e-06 ; 0.366214 -5.818579e-06 0.000000e+00 4.957059e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 63 81 + CB_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 2.069928e-06 ; 0.335993 -2.069928e-06 0.000000e+00 7.743747e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 82 + CB_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 2.371501e-05 ; 0.411704 -2.371501e-05 0.000000e+00 2.481247e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 83 + CB_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 2.883638e-05 ; 0.418467 -2.883638e-05 0.000000e+00 2.454419e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 84 + CB_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 4.609590e-06 ; 0.359174 -4.609590e-06 0.000000e+00 1.057512e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 63 85 + CB_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 2.106583e-05 ; 0.407660 -2.106583e-05 0.000000e+00 2.090048e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 86 + CB_GB_1_Protein_8 C_GB_1_Protein_11 1 0.000000e+00 6.719118e-06 ; 0.370632 -6.719118e-06 0.000000e+00 7.304100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 63 87 + CB_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 2.231148e-06 ; 0.338099 -2.231148e-06 0.000000e+00 1.041165e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 63 88 + CB_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 3.736366e-05 ; 0.427600 -3.736366e-05 6.809750e-05 1.750192e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 90 + CB_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 1.774660e-05 ; 0.401877 -1.774660e-05 0.000000e+00 1.444322e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 91 + CB_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 2.061373e-05 ; 0.406924 -2.061373e-05 5.138000e-05 8.877967e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 92 + CB_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.423019e-05 ; 0.394549 -1.423019e-05 7.954500e-05 5.762852e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 93 + CB_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 1.168721e-05 ; 0.388129 -1.168721e-05 1.895625e-04 6.904332e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 94 CB_GB_1_Protein_8 O_GB_1_Protein_12 1 1.850561e-03 7.032539e-06 ; 0.395034 1.217404e-01 4.101630e-02 7.637425e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 63 96 - CB_GB_1_Protein_8 N_GB_1_Protein_13 1 0.000000e+00 3.998158e-06 ; 0.354940 -3.998158e-06 2.332975e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 97 CB_GB_1_Protein_8 CA_GB_1_Protein_13 1 1.314768e-02 2.027003e-04 ; 0.498885 2.131985e-01 4.899893e-01 2.176350e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 98 CB_GB_1_Protein_8 CB_GB_1_Protein_13 1 7.892022e-03 8.279278e-05 ; 0.467880 1.880720e-01 2.821554e-01 5.996025e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 99 CB_GB_1_Protein_8 CG_GB_1_Protein_13 1 5.371921e-03 3.634021e-05 ; 0.434887 1.985235e-01 5.690624e-01 8.590375e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 100 CB_GB_1_Protein_8 CD_GB_1_Protein_13 1 3.657318e-03 1.998917e-05 ; 0.419700 1.672903e-01 5.026601e-01 2.108487e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 101 CB_GB_1_Protein_8 CE_GB_1_Protein_13 1 3.431267e-03 1.881132e-05 ; 0.419914 1.564696e-01 4.194277e-01 2.506820e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 102 CB_GB_1_Protein_8 NZ_GB_1_Protein_13 1 2.849058e-03 1.342054e-05 ; 0.409429 1.512073e-01 2.817323e-01 2.000245e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 63 103 - CB_GB_1_Protein_8 C_GB_1_Protein_13 1 0.000000e+00 6.566445e-06 ; 0.369923 -6.566445e-06 3.450825e-04 4.854750e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 63 104 - CB_GB_1_Protein_8 N_GB_1_Protein_14 1 0.000000e+00 5.209062e-06 ; 0.362852 -5.209062e-06 1.853000e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 106 CB_GB_1_Protein_8 CA_GB_1_Protein_53 1 8.837447e-03 1.716759e-04 ; 0.518478 1.137324e-01 1.891076e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 407 CB_GB_1_Protein_8 CB_GB_1_Protein_53 1 1.121762e-02 2.012981e-04 ; 0.511670 1.562794e-01 7.609017e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 408 CB_GB_1_Protein_8 CG2_GB_1_Protein_53 1 4.001853e-03 1.811346e-05 ; 0.406715 2.210349e-01 6.332092e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 410 CB_GB_1_Protein_8 N_GB_1_Protein_54 1 2.513748e-03 1.597015e-05 ; 0.430359 9.891779e-02 1.164618e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 413 CB_GB_1_Protein_8 CA_GB_1_Protein_54 1 1.623168e-02 2.878438e-04 ; 0.510660 2.288284e-01 8.171425e-01 1.997650e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 414 CB_GB_1_Protein_8 CB_GB_1_Protein_54 1 1.342908e-02 3.054031e-04 ; 0.532277 1.476246e-01 5.732433e-02 1.638675e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 415 - CB_GB_1_Protein_8 CG1_GB_1_Protein_54 1 0.000000e+00 1.171690e-05 ; 0.388211 -1.171690e-05 4.012025e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 63 416 CB_GB_1_Protein_8 C_GB_1_Protein_54 1 3.844878e-03 1.573625e-05 ; 0.399948 2.348573e-01 9.953406e-01 1.997225e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 63 418 CB_GB_1_Protein_8 O_GB_1_Protein_54 1 7.822553e-04 6.510173e-07 ; 0.306695 2.349874e-01 9.995875e-01 2.001125e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 63 419 CB_GB_1_Protein_8 N_GB_1_Protein_55 1 5.001224e-03 2.723630e-05 ; 0.419448 2.295856e-01 8.376402e-01 2.330000e-06 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 420 @@ -3595,34 +4398,47 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_8 N_GB_1_Protein_56 1 5.418451e-03 3.413096e-05 ; 0.429746 2.150512e-01 5.206120e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 63 427 CB_GB_1_Protein_8 CA_GB_1_Protein_56 1 1.657542e-02 3.607245e-04 ; 0.528387 1.904115e-01 2.324712e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 63 428 CB_GB_1_Protein_8 CB_GB_1_Protein_56 1 4.484186e-03 5.889061e-05 ; 0.485729 8.536133e-02 7.473730e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 63 429 - CB_GB_1_Protein_8 O2_GB_1_Protein_56 1 0.000000e+00 2.517356e-06 ; 0.341517 -2.517356e-06 7.042500e-06 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 63 436 CG_GB_1_Protein_8 O_GB_1_Protein_8 1 0.000000e+00 9.635234e-07 ; 0.315250 -9.635234e-07 9.871553e-01 7.097069e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 68 CG_GB_1_Protein_8 N_GB_1_Protein_9 1 0.000000e+00 2.687528e-05 ; 0.416019 -2.687528e-05 1.355735e-01 8.059304e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 64 69 CG_GB_1_Protein_8 CA_GB_1_Protein_9 1 0.000000e+00 4.620804e-05 ; 0.435238 -4.620804e-05 3.099107e-02 3.747762e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 70 CG_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 1.370736e-06 ; 0.324648 -1.370736e-06 3.840697e-03 8.547897e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 64 71 CG_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 3.056202e-06 ; 0.347082 -3.056202e-06 1.149619e-02 9.510035e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 72 + CG_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 1.307327e-06 ; 0.323369 -1.307327e-06 0.000000e+00 2.592912e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 64 73 + CG_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 1.148477e-05 ; 0.387564 -1.148477e-05 0.000000e+00 3.216681e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 74 + CG_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 6.178861e-06 ; 0.368052 -6.178861e-06 0.000000e+00 2.467487e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 75 + CG_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 5.488334e-06 ; 0.364435 -5.488334e-06 0.000000e+00 2.366943e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 76 + CG_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 4.784623e-06 ; 0.360291 -4.784623e-06 0.000000e+00 1.447258e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 77 + CG_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 4.215577e-06 ; 0.356510 -4.215577e-06 0.000000e+00 1.293881e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 78 + CG_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 1.661907e-06 ; 0.329901 -1.661907e-06 0.000000e+00 7.888795e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 64 79 + CG_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 1.191794e-06 ; 0.320886 -1.191794e-06 0.000000e+00 6.570565e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 64 80 + CG_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 6.716384e-07 ; 0.305911 -6.716384e-07 0.000000e+00 1.557998e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 81 + CG_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 5.942954e-06 ; 0.366860 -5.942954e-06 0.000000e+00 5.068690e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 83 + CG_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 6.695738e-06 ; 0.370524 -6.695738e-06 0.000000e+00 9.057160e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 84 + CG_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 1.472758e-06 ; 0.326596 -1.472758e-06 0.000000e+00 4.244895e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 64 85 + CG_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 3.306966e-06 ; 0.349370 -3.306966e-06 0.000000e+00 9.475505e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 64 86 + CG_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 8.816113e-07 ; 0.312925 -8.816113e-07 0.000000e+00 7.607975e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 88 + CG_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 6.703464e-06 ; 0.370560 -6.703464e-06 0.000000e+00 7.166600e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 91 + CG_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 6.994912e-06 ; 0.371876 -6.994912e-06 0.000000e+00 7.202052e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 92 + CG_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 3.414132e-06 ; 0.350300 -3.414132e-06 0.000000e+00 6.741085e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 64 93 + CG_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 3.212887e-06 ; 0.348531 -3.212887e-06 0.000000e+00 4.876622e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 64 94 CG_GB_1_Protein_8 CA_GB_1_Protein_13 1 6.084431e-03 5.454089e-05 ; 0.455775 1.696906e-01 1.180077e-01 3.992175e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 98 CG_GB_1_Protein_8 CB_GB_1_Protein_13 1 4.333217e-03 2.851636e-05 ; 0.432893 1.646140e-01 9.994704e-02 4.412800e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 99 CG_GB_1_Protein_8 CG_GB_1_Protein_13 1 3.590865e-03 1.697987e-05 ; 0.409690 1.898471e-01 3.200354e-01 6.417225e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 100 CG_GB_1_Protein_8 CD_GB_1_Protein_13 1 2.855014e-03 1.239852e-05 ; 0.403918 1.643565e-01 3.758112e-01 1.735230e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 101 CG_GB_1_Protein_8 CE_GB_1_Protein_13 1 2.472026e-03 9.796314e-06 ; 0.397803 1.559493e-01 3.693593e-01 2.245477e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 64 102 CG_GB_1_Protein_8 NZ_GB_1_Protein_13 1 8.449157e-04 1.159359e-06 ; 0.333350 1.539390e-01 2.131025e-01 1.383615e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 64 103 - CG_GB_1_Protein_8 N_GB_1_Protein_14 1 0.000000e+00 1.623655e-06 ; 0.329262 -1.623655e-06 2.539400e-04 2.188300e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 64 106 - CG_GB_1_Protein_8 O_GB_1_Protein_14 1 0.000000e+00 1.327889e-06 ; 0.323790 -1.327889e-06 4.340000e-06 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 109 + CG_GB_1_Protein_8 CD_GB_1_Protein_15 1 0.000000e+00 2.662134e-06 ; 0.343112 -2.662134e-06 0.000000e+00 5.523125e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 64 114 + CG_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 6.929821e-07 ; 0.306709 -6.929821e-07 0.000000e+00 5.999800e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 64 115 CG_GB_1_Protein_8 CB_GB_1_Protein_53 1 7.359639e-03 9.399791e-05 ; 0.483478 1.440571e-01 5.100855e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 408 CG_GB_1_Protein_8 OG1_GB_1_Protein_53 1 9.094196e-04 2.095094e-06 ; 0.363418 9.868819e-02 1.155901e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 64 409 CG_GB_1_Protein_8 CG2_GB_1_Protein_53 1 3.292096e-03 1.196396e-05 ; 0.392103 2.264696e-01 7.564449e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 64 410 - CG_GB_1_Protein_8 C_GB_1_Protein_53 1 0.000000e+00 4.564874e-06 ; 0.358883 -4.564874e-06 1.360000e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 64 411 CG_GB_1_Protein_8 CA_GB_1_Protein_54 1 7.462836e-03 1.037057e-04 ; 0.490324 1.342596e-01 3.701806e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 414 - CG_GB_1_Protein_8 CB_GB_1_Protein_54 1 0.000000e+00 1.748604e-05 ; 0.401382 -1.748604e-05 3.357000e-05 2.000650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 415 CG_GB_1_Protein_8 C_GB_1_Protein_54 1 4.182923e-03 2.328439e-05 ; 0.420983 1.878603e-01 2.138523e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 64 418 CG_GB_1_Protein_8 O_GB_1_Protein_54 1 1.350007e-03 2.064467e-06 ; 0.339426 2.207009e-01 6.263256e-01 1.216175e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 64 419 CG_GB_1_Protein_8 CA_GB_1_Protein_55 1 7.008881e-03 5.284686e-05 ; 0.442821 2.323904e-01 9.181557e-01 1.998100e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 421 CG_GB_1_Protein_8 CB_GB_1_Protein_55 1 6.175552e-03 4.137720e-05 ; 0.434191 2.304255e-01 8.609796e-01 2.000900e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 422 CG_GB_1_Protein_8 OG1_GB_1_Protein_55 1 1.505383e-03 2.553770e-06 ; 0.345347 2.218463e-01 6.502458e-01 1.419575e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 64 423 CG_GB_1_Protein_8 CG2_GB_1_Protein_55 1 4.070963e-03 1.879278e-05 ; 0.408052 2.204669e-01 6.215496e-01 2.000425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 64 424 - CG_GB_1_Protein_8 N_GB_1_Protein_56 1 0.000000e+00 1.588680e-06 ; 0.328665 -1.588680e-06 3.035125e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 64 427 - CG_GB_1_Protein_8 CA_GB_1_Protein_56 1 0.000000e+00 1.523615e-05 ; 0.396801 -1.523615e-05 1.263625e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 64 428 OD1_GB_1_Protein_8 OD1_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 65 OD1_GB_1_Protein_8 C_GB_1_Protein_8 1 0.000000e+00 1.430828e-06 ; 0.325811 -1.430828e-06 7.840312e-01 6.871502e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 67 OD1_GB_1_Protein_8 O_GB_1_Protein_8 1 0.000000e+00 2.027704e-06 ; 0.335416 -2.027704e-06 6.766910e-01 5.646120e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 68 @@ -3630,12 +4446,27 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- OD1_GB_1_Protein_8 CA_GB_1_Protein_9 1 0.000000e+00 1.434927e-05 ; 0.394823 -1.434927e-05 1.171648e-02 1.838890e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 70 OD1_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 2.755715e-06 ; 0.344101 -2.755715e-06 7.138385e-03 4.428451e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 71 OD1_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 3.655890e-06 ; 0.352303 -3.655890e-06 6.712962e-02 1.377411e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 72 - OD1_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 9.786287e-06 ; 0.382430 -9.786287e-06 9.515000e-06 2.483795e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 74 - OD1_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 81 - OD1_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 88 - OD1_GB_1_Protein_8 C_GB_1_Protein_12 1 0.000000e+00 1.026903e-06 ; 0.316928 -1.026903e-06 7.128250e-05 1.802125e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 95 + OD1_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 9.218478e-07 ; 0.314091 -9.218478e-07 0.000000e+00 1.850034e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 65 73 + OD1_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 7.694195e-06 ; 0.374841 -7.694195e-06 9.515000e-06 2.483795e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 74 + OD1_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 5.478659e-06 ; 0.364381 -5.478659e-06 0.000000e+00 1.887063e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 75 + OD1_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 7.920138e-06 ; 0.375746 -7.920138e-06 0.000000e+00 1.367626e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 76 + OD1_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 1.653240e-06 ; 0.329757 -1.653240e-06 0.000000e+00 1.148758e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 77 + OD1_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 4.341818e-06 ; 0.357387 -4.341818e-06 0.000000e+00 1.000871e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 78 + OD1_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 3.381201e-06 ; 0.350017 -3.381201e-06 0.000000e+00 6.108092e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 65 79 + OD1_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 4.202280e-07 ; 0.294187 -4.202280e-07 0.000000e+00 5.776515e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 80 + OD1_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 1.091625e-05 ; 0.385928 -1.091625e-05 0.000000e+00 2.928260e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 81 + OD1_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 5.574817e-07 ; 0.301198 -5.574817e-07 0.000000e+00 1.585115e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 65 82 + OD1_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 5.264925e-06 ; 0.363175 -5.264925e-06 0.000000e+00 3.581890e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 83 + OD1_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 2.551368e-06 ; 0.341899 -2.551368e-06 0.000000e+00 6.043465e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 84 + OD1_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 4.481205e-07 ; 0.295767 -4.481205e-07 0.000000e+00 2.747745e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 65 85 + OD1_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 1.893666e-06 ; 0.333510 -1.893666e-06 0.000000e+00 8.699310e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 65 86 + OD1_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 3.607884e-06 ; 0.351915 -3.607884e-06 0.000000e+00 2.173567e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 88 + OD1_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 4.282849e-06 ; 0.356980 -4.282849e-06 0.000000e+00 5.814350e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 90 + OD1_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 2.051200e-06 ; 0.335738 -2.051200e-06 0.000000e+00 5.240650e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 91 + OD1_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 5.341088e-06 ; 0.363610 -5.341088e-06 0.000000e+00 4.124292e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 92 + OD1_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.936349e-06 ; 0.334130 -1.936349e-06 0.000000e+00 4.173637e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 65 93 + OD1_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 1.921719e-06 ; 0.333919 -1.921719e-06 0.000000e+00 3.872840e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 65 94 OD1_GB_1_Protein_8 O_GB_1_Protein_12 1 1.450350e-03 4.672036e-06 ; 0.384302 1.125588e-01 2.974615e-02 7.479925e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 96 - OD1_GB_1_Protein_8 N_GB_1_Protein_13 1 0.000000e+00 5.602244e-07 ; 0.301322 -5.602244e-07 1.264300e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 65 97 OD1_GB_1_Protein_8 CA_GB_1_Protein_13 1 1.491697e-03 3.026103e-06 ; 0.355796 1.838305e-01 1.874341e-01 2.995900e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 98 OD1_GB_1_Protein_8 CB_GB_1_Protein_13 1 1.167074e-03 1.804514e-06 ; 0.340051 1.887019e-01 2.198234e-01 3.992225e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 99 OD1_GB_1_Protein_8 CG_GB_1_Protein_13 1 9.096448e-04 9.952253e-07 ; 0.321002 2.078558e-01 4.113997e-01 2.013525e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 65 100 @@ -3644,10 +4475,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- OD1_GB_1_Protein_8 NZ_GB_1_Protein_13 1 1.195604e-04 2.260320e-08 ; 0.239569 1.581046e-01 2.473524e-01 1.401350e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 65 103 OD1_GB_1_Protein_8 C_GB_1_Protein_13 1 5.876958e-04 1.043252e-06 ; 0.347968 8.276676e-02 6.865415e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 104 OD1_GB_1_Protein_8 O_GB_1_Protein_13 1 1.378176e-03 5.277398e-06 ; 0.395536 8.997656e-02 8.692062e-03 3.896375e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 105 - OD1_GB_1_Protein_8 C_GB_1_Protein_14 1 0.000000e+00 1.071621e-06 ; 0.318056 -1.071621e-06 4.703250e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 108 OD1_GB_1_Protein_8 O_GB_1_Protein_14 1 2.815386e-03 1.220314e-05 ; 0.403790 1.623844e-01 9.291482e-02 4.088450e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 109 - OD1_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 115 - OD1_GB_1_Protein_8 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 116 + OD1_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 2.600086e-06 ; 0.342438 -2.600086e-06 0.000000e+00 7.879450e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 65 115 + OD1_GB_1_Protein_8 OE2_GB_1_Protein_15 1 0.000000e+00 2.481792e-06 ; 0.341112 -2.481792e-06 0.000000e+00 5.417825e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 65 116 OD1_GB_1_Protein_8 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 118 OD1_GB_1_Protein_8 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 125 OD1_GB_1_Protein_8 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 132 @@ -3707,50 +4537,68 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- OD1_GB_1_Protein_8 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 405 OD1_GB_1_Protein_8 CB_GB_1_Protein_53 1 1.094152e-03 2.732027e-06 ; 0.368328 1.095496e-01 1.649179e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 408 OD1_GB_1_Protein_8 CG2_GB_1_Protein_53 1 4.226426e-04 3.102337e-07 ; 0.300344 1.439453e-01 5.082221e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 65 410 - OD1_GB_1_Protein_8 O_GB_1_Protein_53 1 0.000000e+00 3.503618e-06 ; 0.351056 -3.503618e-06 1.258600e-04 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 412 - OD1_GB_1_Protein_8 CB_GB_1_Protein_54 1 0.000000e+00 5.994791e-06 ; 0.367125 -5.994791e-06 1.513750e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 415 + OD1_GB_1_Protein_8 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 412 OD1_GB_1_Protein_8 O_GB_1_Protein_54 1 1.359714e-03 2.411593e-06 ; 0.347917 1.916599e-01 2.421637e-01 1.997400e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 65 419 - OD1_GB_1_Protein_8 N_GB_1_Protein_55 1 0.000000e+00 5.089224e-07 ; 0.298920 -5.089224e-07 2.876200e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 65 420 OD1_GB_1_Protein_8 CA_GB_1_Protein_55 1 1.721101e-03 7.319617e-06 ; 0.402513 1.011729e-01 1.253807e-02 2.000500e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 421 OD1_GB_1_Protein_8 CB_GB_1_Protein_55 1 1.067726e-03 2.571065e-06 ; 0.366108 1.108528e-01 1.721027e-02 1.999600e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 422 OD1_GB_1_Protein_8 OG1_GB_1_Protein_55 1 6.354794e-04 1.083076e-06 ; 0.345615 9.321464e-02 9.663577e-03 2.001150e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 65 423 OD1_GB_1_Protein_8 CG2_GB_1_Protein_55 1 4.362769e-04 4.691860e-07 ; 0.320084 1.014190e-01 1.263944e-02 2.000100e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 65 424 - OD1_GB_1_Protein_8 C_GB_1_Protein_55 1 0.000000e+00 1.076371e-06 ; 0.318173 -1.076371e-06 4.500000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 65 425 OD1_GB_1_Protein_8 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 65 426 - OD1_GB_1_Protein_8 N_GB_1_Protein_56 1 0.000000e+00 5.349280e-07 ; 0.300164 -5.349280e-07 1.896125e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 65 427 - OD1_GB_1_Protein_8 CA_GB_1_Protein_56 1 0.000000e+00 4.761093e-06 ; 0.360143 -4.761093e-06 1.485850e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 65 428 OD1_GB_1_Protein_8 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 432 OD1_GB_1_Protein_8 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 433 - OD1_GB_1_Protein_8 O1_GB_1_Protein_56 1 0.000000e+00 2.577003e-06 ; 0.342184 -2.577003e-06 2.859175e-04 1.602825e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 65 435 - OD1_GB_1_Protein_8 O2_GB_1_Protein_56 1 0.000000e+00 3.672422e-06 ; 0.352435 -3.672422e-06 8.910000e-06 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 65 436 + OD1_GB_1_Protein_8 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 435 + OD1_GB_1_Protein_8 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 65 436 ND2_GB_1_Protein_8 C_GB_1_Protein_8 1 0.000000e+00 1.420481e-05 ; 0.394490 -1.420481e-05 8.827459e-01 9.419563e-01 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 67 ND2_GB_1_Protein_8 O_GB_1_Protein_8 1 0.000000e+00 1.992574e-06 ; 0.334928 -1.992574e-06 8.627267e-02 2.625031e-01 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 68 ND2_GB_1_Protein_8 N_GB_1_Protein_9 1 0.000000e+00 5.515163e-06 ; 0.364583 -5.515163e-06 4.289987e-03 3.849594e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 69 ND2_GB_1_Protein_8 CA_GB_1_Protein_9 1 0.000000e+00 6.163765e-06 ; 0.367977 -6.163765e-06 2.811865e-03 2.086521e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 70 ND2_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 2.070737e-06 ; 0.336003 -2.070737e-06 1.691702e-03 6.511114e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 71 ND2_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 2.989922e-06 ; 0.346448 -2.989922e-06 2.148562e-03 7.794939e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 72 - ND2_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 1.788234e-05 ; 0.402132 -1.788234e-05 3.081625e-04 3.620473e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 74 - ND2_GB_1_Protein_8 O_GB_1_Protein_12 1 0.000000e+00 1.463802e-06 ; 0.326430 -1.463802e-06 2.965000e-06 1.113395e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 96 + ND2_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 1.621976e-06 ; 0.329233 -1.621976e-06 0.000000e+00 2.086041e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 73 + ND2_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 1.721152e-05 ; 0.400853 -1.721152e-05 3.081625e-04 3.620473e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 74 + ND2_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 4.580873e-05 ; 0.434923 -4.580873e-05 0.000000e+00 2.686652e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 75 + ND2_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 2.526862e-05 ; 0.413887 -2.526862e-05 0.000000e+00 2.641052e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 76 + ND2_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 8.191606e-06 ; 0.376803 -8.191606e-06 0.000000e+00 1.978963e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 77 + ND2_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 6.724157e-06 ; 0.370655 -6.724157e-06 0.000000e+00 1.738550e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 78 + ND2_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 4.516212e-06 ; 0.358562 -4.516212e-06 0.000000e+00 1.051818e-02 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 66 79 + ND2_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 5.683691e-06 ; 0.365499 -5.683691e-06 0.000000e+00 1.241592e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 80 + ND2_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 4.017220e-06 ; 0.355081 -4.017220e-06 0.000000e+00 1.857080e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 81 + ND2_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 1.853239e-06 ; 0.332911 -1.853239e-06 0.000000e+00 2.670185e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 82 + ND2_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 2.627581e-05 ; 0.415237 -2.627581e-05 0.000000e+00 1.276948e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 83 + ND2_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 1.780017e-05 ; 0.401978 -1.780017e-05 0.000000e+00 1.313352e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 84 + ND2_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 1.616553e-06 ; 0.329141 -1.616553e-06 0.000000e+00 6.803982e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 66 85 + ND2_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 1.688770e-05 ; 0.400219 -1.688770e-05 0.000000e+00 1.303370e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 86 + ND2_GB_1_Protein_8 C_GB_1_Protein_11 1 0.000000e+00 3.018788e-06 ; 0.346726 -3.018788e-06 0.000000e+00 1.593447e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 87 + ND2_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 9.487226e-07 ; 0.314844 -9.487226e-07 0.000000e+00 1.425842e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 88 + ND2_GB_1_Protein_8 N_GB_1_Protein_12 1 0.000000e+00 1.561047e-06 ; 0.328184 -1.561047e-06 0.000000e+00 6.015025e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 89 + ND2_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 1.559028e-05 ; 0.397562 -1.559028e-05 0.000000e+00 2.050422e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 90 + ND2_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 7.979231e-06 ; 0.375979 -7.979231e-06 0.000000e+00 3.387683e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 91 + ND2_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 2.331603e-05 ; 0.411122 -2.331603e-05 0.000000e+00 1.079909e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 92 + ND2_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.368170e-05 ; 0.393259 -1.368170e-05 0.000000e+00 9.973915e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 93 + ND2_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 7.801409e-06 ; 0.375273 -7.801409e-06 0.000000e+00 8.571365e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 94 + ND2_GB_1_Protein_8 C_GB_1_Protein_12 1 0.000000e+00 2.715660e-06 ; 0.343682 -2.715660e-06 0.000000e+00 6.495275e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 95 + ND2_GB_1_Protein_8 O_GB_1_Protein_12 1 0.000000e+00 9.221346e-07 ; 0.314099 -9.221346e-07 2.965000e-06 1.113395e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 96 ND2_GB_1_Protein_8 CA_GB_1_Protein_13 1 0.000000e+00 6.060258e-05 ; 0.445185 -6.060258e-05 1.409302e-02 1.507342e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 98 ND2_GB_1_Protein_8 CB_GB_1_Protein_13 1 0.000000e+00 1.593456e-05 ; 0.398286 -1.593456e-05 1.451341e-02 1.485740e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 99 ND2_GB_1_Protein_8 CG_GB_1_Protein_13 1 8.495671e-04 1.951399e-06 ; 0.363238 9.246751e-02 3.195282e-02 1.550550e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 100 ND2_GB_1_Protein_8 CD_GB_1_Protein_13 1 8.586016e-04 2.309741e-06 ; 0.372931 7.979214e-02 4.507911e-02 3.311900e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 101 ND2_GB_1_Protein_8 CE_GB_1_Protein_13 1 1.364154e-03 4.805294e-06 ; 0.390070 9.681589e-02 7.116421e-02 2.995332e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 102 ND2_GB_1_Protein_8 NZ_GB_1_Protein_13 1 1.092721e-03 2.472140e-06 ; 0.362321 1.207496e-01 1.674574e-01 3.220880e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 66 103 - ND2_GB_1_Protein_8 C_GB_1_Protein_13 1 0.000000e+00 2.975241e-06 ; 0.346306 -2.975241e-06 1.959200e-04 5.996925e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 104 - ND2_GB_1_Protein_8 O_GB_1_Protein_13 1 0.000000e+00 1.345324e-06 ; 0.324142 -1.345324e-06 3.692500e-06 4.605350e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 105 - ND2_GB_1_Protein_8 N_GB_1_Protein_14 1 0.000000e+00 1.650135e-06 ; 0.329706 -1.650135e-06 2.210025e-04 3.710700e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 106 - ND2_GB_1_Protein_8 O_GB_1_Protein_14 1 0.000000e+00 1.482665e-06 ; 0.326779 -1.482665e-06 1.022500e-06 1.031750e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 109 + ND2_GB_1_Protein_8 C_GB_1_Protein_13 1 0.000000e+00 2.688696e-06 ; 0.343396 -2.688696e-06 1.959200e-04 5.996925e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 104 + ND2_GB_1_Protein_8 CA_GB_1_Protein_14 1 0.000000e+00 6.801137e-06 ; 0.371007 -6.801137e-06 0.000000e+00 8.099875e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 107 + ND2_GB_1_Protein_8 CA_GB_1_Protein_15 1 0.000000e+00 1.326366e-05 ; 0.392243 -1.326366e-05 0.000000e+00 5.203150e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 111 + ND2_GB_1_Protein_8 CG_GB_1_Protein_15 1 0.000000e+00 6.556243e-06 ; 0.369875 -6.556243e-06 0.000000e+00 6.015900e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 113 + ND2_GB_1_Protein_8 CD_GB_1_Protein_15 1 0.000000e+00 2.725077e-06 ; 0.343781 -2.725077e-06 0.000000e+00 6.678900e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 114 + ND2_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 6.979427e-07 ; 0.306892 -6.979427e-07 0.000000e+00 6.375350e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 66 115 + ND2_GB_1_Protein_8 OE2_GB_1_Protein_15 1 0.000000e+00 7.176360e-07 ; 0.307604 -7.176360e-07 0.000000e+00 7.994575e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 66 116 ND2_GB_1_Protein_8 CA_GB_1_Protein_53 1 8.095032e-03 7.673882e-05 ; 0.460044 2.134824e-01 4.945616e-01 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 407 ND2_GB_1_Protein_8 CB_GB_1_Protein_53 1 6.128178e-03 4.114377e-05 ; 0.434339 2.281911e-01 8.002777e-01 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 408 ND2_GB_1_Protein_8 OG1_GB_1_Protein_53 1 1.713036e-04 6.001400e-08 ; 0.265510 1.222419e-01 2.498243e-02 0.000000e+00 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 66 409 ND2_GB_1_Protein_8 CG2_GB_1_Protein_53 1 6.960806e-04 5.235318e-07 ; 0.301565 2.313748e-01 8.881429e-01 1.999350e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 410 ND2_GB_1_Protein_8 C_GB_1_Protein_53 1 2.701909e-03 1.223921e-05 ; 0.406768 1.491173e-01 6.019374e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 411 - ND2_GB_1_Protein_8 O_GB_1_Protein_53 1 0.000000e+00 1.274135e-06 ; 0.322677 -1.274135e-06 7.115000e-06 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 412 ND2_GB_1_Protein_8 N_GB_1_Protein_54 1 1.294645e-03 2.358943e-06 ; 0.349484 1.776330e-01 1.530304e-01 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 413 ND2_GB_1_Protein_8 CA_GB_1_Protein_54 1 6.052391e-03 4.510046e-05 ; 0.441953 2.030546e-01 3.515893e-01 2.001075e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 414 ND2_GB_1_Protein_8 CB_GB_1_Protein_54 1 6.387624e-03 7.736211e-05 ; 0.479216 1.318531e-01 3.421495e-02 2.001025e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 415 - ND2_GB_1_Protein_8 CG1_GB_1_Protein_54 1 0.000000e+00 5.958203e-06 ; 0.366938 -5.958203e-06 6.136750e-05 2.001100e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 416 ND2_GB_1_Protein_8 C_GB_1_Protein_54 1 1.797247e-03 3.807883e-06 ; 0.358382 2.120664e-01 4.721699e-01 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 66 418 ND2_GB_1_Protein_8 O_GB_1_Protein_54 1 3.519060e-04 1.420729e-07 ; 0.271861 2.179126e-01 5.717113e-01 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 66 419 ND2_GB_1_Protein_8 N_GB_1_Protein_55 1 2.148120e-03 6.636742e-06 ; 0.381636 1.738209e-01 1.350845e-01 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 66 420 @@ -3758,16 +4606,21 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- ND2_GB_1_Protein_8 CB_GB_1_Protein_55 1 2.878768e-03 8.959475e-06 ; 0.382102 2.312441e-01 8.843556e-01 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 66 422 ND2_GB_1_Protein_8 OG1_GB_1_Protein_55 1 3.403232e-04 1.269233e-07 ; 0.268292 2.281296e-01 7.986700e-01 0.000000e+00 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 66 423 ND2_GB_1_Protein_8 CG2_GB_1_Protein_55 1 1.566892e-03 2.760182e-06 ; 0.347523 2.223720e-01 6.615285e-01 1.245000e-06 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 66 424 - ND2_GB_1_Protein_8 CB_GB_1_Protein_56 1 0.000000e+00 6.518800e-06 ; 0.369698 -6.518800e-06 3.642875e-04 0.000000e+00 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 66 429 - ND2_GB_1_Protein_8 O2_GB_1_Protein_56 1 0.000000e+00 6.854806e-07 ; 0.306431 -6.854806e-07 3.790450e-04 1.999000e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 66 436 C_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 5.310692e-07 ; 0.299983 -5.310692e-07 9.999844e-01 8.840465e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 67 72 C_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.733319e-01 9.305665e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 67 73 C_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 5.197876e-05 ; 0.439527 -5.197876e-05 7.288473e-01 6.398728e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 74 - C_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 6.809342e-06 ; 0.371044 -6.809342e-06 1.456525e-04 9.437246e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 76 - C_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 4.648859e-06 ; 0.359428 -4.648859e-06 9.807500e-05 1.058730e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 77 - C_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 3.541443e-06 ; 0.351370 -3.541443e-06 3.329925e-04 5.412202e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 78 - C_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 1.978194e-06 ; 0.334726 -1.978194e-06 1.896100e-04 5.460615e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 67 79 - C_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 1.536783e-05 ; 0.397086 -1.536783e-05 2.175000e-06 8.587802e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 83 + C_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 5.617424e-06 ; 0.365142 -5.617424e-06 0.000000e+00 1.481421e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 75 + C_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 5.866352e-06 ; 0.366463 -5.866352e-06 1.456525e-04 9.437246e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 76 + C_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 3.380097e-06 ; 0.350008 -3.380097e-06 9.807500e-05 1.058730e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 77 + C_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 3.279582e-06 ; 0.349128 -3.279582e-06 3.329925e-04 5.412202e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 78 + C_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 1.680591e-06 ; 0.330209 -1.680591e-06 1.896100e-04 5.460615e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 67 79 + C_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 1.844717e-06 ; 0.332783 -1.844717e-06 0.000000e+00 4.692627e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 67 80 + C_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 6.404158e-07 ; 0.304700 -6.404158e-07 0.000000e+00 3.631962e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 67 81 + C_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 7.219281e-07 ; 0.307757 -7.219281e-07 0.000000e+00 7.775740e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 67 82 + C_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 6.288638e-06 ; 0.368592 -6.288638e-06 2.175000e-06 8.587802e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 83 + C_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 7.723280e-06 ; 0.374959 -7.723280e-06 0.000000e+00 1.451699e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 84 + C_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 6.048626e-07 ; 0.303253 -6.048626e-07 0.000000e+00 6.981942e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 67 85 + C_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 3.154102e-06 ; 0.347995 -3.154102e-06 0.000000e+00 1.331870e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 67 86 C_GB_1_Protein_8 CA_GB_1_Protein_12 1 7.158602e-03 9.585663e-05 ; 0.487303 1.336516e-01 3.628892e-02 2.001075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 90 C_GB_1_Protein_8 CB_GB_1_Protein_12 1 2.096202e-03 1.105161e-05 ; 0.417188 9.939870e-02 1.183089e-02 2.951750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 91 C_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 6.591571e-05 ; 0.448314 -6.591571e-05 8.706557e-03 1.867080e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 92 @@ -3775,7 +4628,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 1.348690e-05 ; 0.392789 -1.348690e-05 5.335400e-03 1.747560e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 67 94 C_GB_1_Protein_8 C_GB_1_Protein_12 1 4.573012e-03 2.837080e-05 ; 0.428659 1.842779e-01 1.901979e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 67 95 C_GB_1_Protein_8 O_GB_1_Protein_12 1 1.512641e-03 2.499258e-06 ; 0.343832 2.288762e-01 8.184213e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 67 96 - C_GB_1_Protein_8 N_GB_1_Protein_13 1 0.000000e+00 1.520009e-06 ; 0.327457 -1.520009e-06 4.307600e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 67 97 C_GB_1_Protein_8 CA_GB_1_Protein_13 1 8.256685e-03 7.411114e-05 ; 0.455876 2.299683e-01 8.481958e-01 1.999125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 98 C_GB_1_Protein_8 CB_GB_1_Protein_13 1 5.099909e-03 3.227218e-05 ; 0.430075 2.014821e-01 3.339560e-01 2.001075e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 99 C_GB_1_Protein_8 CG_GB_1_Protein_13 1 3.154535e-03 1.153974e-05 ; 0.392534 2.155831e-01 5.297532e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 100 @@ -3800,23 +4652,27 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_8 CA_GB_1_Protein_56 1 7.720518e-03 6.364327e-05 ; 0.449453 2.341426e-01 9.723340e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 67 428 C_GB_1_Protein_8 CB_GB_1_Protein_56 1 5.131759e-03 2.845241e-05 ; 0.420703 2.313947e-01 8.887228e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 429 C_GB_1_Protein_8 CG_GB_1_Protein_56 1 6.151144e-03 4.517071e-05 ; 0.440876 2.094088e-01 4.328453e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 67 430 - C_GB_1_Protein_8 OE1_GB_1_Protein_56 1 0.000000e+00 9.700963e-07 ; 0.315429 -9.700963e-07 1.446750e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 67 432 - C_GB_1_Protein_8 OE2_GB_1_Protein_56 1 0.000000e+00 7.193309e-07 ; 0.307665 -7.193309e-07 2.578750e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 67 433 O_GB_1_Protein_8 O_GB_1_Protein_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 68 O_GB_1_Protein_8 C_GB_1_Protein_9 1 0.000000e+00 5.578732e-07 ; 0.301216 -5.578732e-07 9.999768e-01 9.970048e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 68 71 O_GB_1_Protein_8 O_GB_1_Protein_9 1 0.000000e+00 1.290141e-06 ; 0.323013 -1.290141e-06 9.997667e-01 9.615087e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 68 72 O_GB_1_Protein_8 N_GB_1_Protein_10 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.696756e-01 4.671291e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 68 73 O_GB_1_Protein_8 CA_GB_1_Protein_10 1 0.000000e+00 1.667950e-05 ; 0.399805 -1.667950e-05 2.064774e-01 2.797285e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 74 + O_GB_1_Protein_8 CB_GB_1_Protein_10 1 0.000000e+00 1.722214e-06 ; 0.330883 -1.722214e-06 0.000000e+00 5.264604e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 75 O_GB_1_Protein_8 CG_GB_1_Protein_10 1 0.000000e+00 2.898409e-06 ; 0.345552 -2.898409e-06 1.298192e-03 6.187354e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 76 - O_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 1.527307e-06 ; 0.327587 -1.527307e-06 4.351025e-04 1.547813e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 77 - O_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 4.360031e-06 ; 0.357512 -4.360031e-06 3.789575e-04 1.209463e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 78 + O_GB_1_Protein_8 CD_GB_1_Protein_10 1 0.000000e+00 1.514085e-06 ; 0.327350 -1.514085e-06 4.351025e-04 1.547813e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 77 + O_GB_1_Protein_8 CE_GB_1_Protein_10 1 0.000000e+00 4.310594e-06 ; 0.357173 -4.310594e-06 3.789575e-04 1.209463e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 78 O_GB_1_Protein_8 NZ_GB_1_Protein_10 1 0.000000e+00 1.877259e-06 ; 0.333268 -1.877259e-06 1.410872e-03 1.457530e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 68 79 - O_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 81 - O_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 88 - O_GB_1_Protein_8 CA_GB_1_Protein_12 1 0.000000e+00 4.622793e-06 ; 0.359260 -4.622793e-06 1.919425e-04 3.988300e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 90 - O_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 2.211234e-06 ; 0.337847 -2.211234e-06 3.786675e-04 7.985225e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 91 - O_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 5.214262e-06 ; 0.362883 -5.214262e-06 4.248375e-04 3.027635e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 92 - O_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.933863e-06 ; 0.334094 -1.933863e-06 1.896075e-04 1.707467e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 93 + O_GB_1_Protein_8 C_GB_1_Protein_10 1 0.000000e+00 5.448394e-07 ; 0.300623 -5.448394e-07 0.000000e+00 2.312779e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 68 80 + O_GB_1_Protein_8 O_GB_1_Protein_10 1 0.000000e+00 6.673503e-06 ; 0.370421 -6.673503e-06 0.000000e+00 1.336438e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 68 81 + O_GB_1_Protein_8 N_GB_1_Protein_11 1 0.000000e+00 2.473911e-07 ; 0.281481 -2.473911e-07 0.000000e+00 8.306175e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 68 82 + O_GB_1_Protein_8 CA_GB_1_Protein_11 1 0.000000e+00 2.336572e-06 ; 0.339402 -2.336572e-06 0.000000e+00 1.329304e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 83 + O_GB_1_Protein_8 CB_GB_1_Protein_11 1 0.000000e+00 3.682874e-06 ; 0.352519 -3.682874e-06 0.000000e+00 2.095042e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 84 + O_GB_1_Protein_8 OG1_GB_1_Protein_11 1 0.000000e+00 4.589744e-07 ; 0.296357 -4.589744e-07 0.000000e+00 1.282274e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 68 85 + O_GB_1_Protein_8 CG2_GB_1_Protein_11 1 0.000000e+00 4.236831e-06 ; 0.356659 -4.236831e-06 0.000000e+00 1.898241e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 86 + O_GB_1_Protein_8 O_GB_1_Protein_11 1 0.000000e+00 5.707018e-06 ; 0.365624 -5.707018e-06 0.000000e+00 1.360040e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 68 88 + O_GB_1_Protein_8 CB_GB_1_Protein_12 1 0.000000e+00 2.161596e-06 ; 0.337208 -2.161596e-06 3.786675e-04 7.985225e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 91 + O_GB_1_Protein_8 CG_GB_1_Protein_12 1 0.000000e+00 5.174121e-06 ; 0.362649 -5.174121e-06 4.248375e-04 3.027635e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 92 + O_GB_1_Protein_8 CD1_GB_1_Protein_12 1 0.000000e+00 1.761535e-06 ; 0.331506 -1.761535e-06 1.896075e-04 1.707467e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 93 O_GB_1_Protein_8 CD2_GB_1_Protein_12 1 0.000000e+00 1.762734e-06 ; 0.331524 -1.762734e-06 6.280150e-04 2.357695e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 94 O_GB_1_Protein_8 O_GB_1_Protein_12 1 4.381448e-03 2.834308e-05 ; 0.431656 1.693277e-01 2.594209e-01 1.018000e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 68 96 O_GB_1_Protein_8 CG_GB_1_Protein_13 1 1.713093e-03 6.569285e-06 ; 0.395630 1.116821e-01 3.466929e-02 8.971600e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 100 @@ -3825,8 +4681,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_8 NZ_GB_1_Protein_13 1 2.588935e-04 1.249051e-07 ; 0.280055 1.341535e-01 7.581579e-02 9.404825e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 68 103 O_GB_1_Protein_8 O_GB_1_Protein_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 105 O_GB_1_Protein_8 O_GB_1_Protein_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 109 - O_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 115 - O_GB_1_Protein_8 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 116 + O_GB_1_Protein_8 OE1_GB_1_Protein_15 1 0.000000e+00 2.504127e-06 ; 0.341367 -2.504127e-06 0.000000e+00 5.814850e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 68 115 + O_GB_1_Protein_8 OE2_GB_1_Protein_15 1 0.000000e+00 2.604701e-06 ; 0.342489 -2.604701e-06 0.000000e+00 7.995450e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 68 116 O_GB_1_Protein_8 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 118 O_GB_1_Protein_8 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 125 O_GB_1_Protein_8 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 132 @@ -3862,15 +4718,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_8 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 282 O_GB_1_Protein_8 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 285 O_GB_1_Protein_8 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 289 - O_GB_1_Protein_8 CA_GB_1_Protein_39 1 0.000000e+00 4.778689e-06 ; 0.360254 -4.778689e-06 1.438225e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 291 O_GB_1_Protein_8 CB_GB_1_Protein_39 1 2.916482e-03 1.724812e-05 ; 0.425253 1.232869e-01 2.585142e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 68 292 O_GB_1_Protein_8 CG1_GB_1_Protein_39 1 8.314972e-04 9.826902e-07 ; 0.325157 1.758915e-01 1.445541e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 293 O_GB_1_Protein_8 CG2_GB_1_Protein_39 1 1.457083e-03 5.310287e-06 ; 0.392289 9.995178e-02 1.204695e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 68 294 O_GB_1_Protein_8 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 296 O_GB_1_Protein_8 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 301 O_GB_1_Protein_8 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 302 - O_GB_1_Protein_8 O_GB_1_Protein_40 1 0.000000e+00 3.100798e-06 ; 0.347501 -3.100798e-06 3.534225e-04 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 68 304 - O_GB_1_Protein_8 CA_GB_1_Protein_41 1 0.000000e+00 2.425437e-06 ; 0.340460 -2.425437e-06 9.584750e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 68 306 + O_GB_1_Protein_8 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 304 O_GB_1_Protein_8 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 68 308 O_GB_1_Protein_8 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 314 O_GB_1_Protein_8 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 68 315 @@ -3913,12 +4767,18 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_8 O1_GB_1_Protein_56 1 1.294894e-03 1.983276e-06 ; 0.339514 2.113611e-01 4.613986e-01 1.999525e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 68 435 O_GB_1_Protein_8 O2_GB_1_Protein_56 1 1.387551e-03 2.261357e-06 ; 0.343047 2.128477e-01 4.843969e-01 2.000325e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 68 436 N_GB_1_Protein_9 CA_GB_1_Protein_10 1 0.000000e+00 2.657948e-05 ; 0.415635 -2.657948e-05 9.999938e-01 9.998994e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 74 - N_GB_1_Protein_9 CE_GB_1_Protein_10 1 0.000000e+00 6.652002e-06 ; 0.370322 -6.652002e-06 4.610000e-06 2.328885e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 78 - N_GB_1_Protein_9 NZ_GB_1_Protein_10 1 0.000000e+00 1.930253e-06 ; 0.334042 -1.930253e-06 1.896100e-04 1.638765e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 69 79 - N_GB_1_Protein_9 C_GB_1_Protein_10 1 0.000000e+00 1.579817e-06 ; 0.328511 -1.579817e-06 3.426000e-05 5.782908e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 80 - N_GB_1_Protein_9 N_GB_1_Protein_11 1 0.000000e+00 4.852402e-07 ; 0.297735 -4.852402e-07 1.918725e-04 7.020522e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 69 82 + N_GB_1_Protein_9 CB_GB_1_Protein_10 1 0.000000e+00 3.440987e-06 ; 0.350529 -3.440987e-06 0.000000e+00 2.490821e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 75 + N_GB_1_Protein_9 CG_GB_1_Protein_10 1 0.000000e+00 3.311447e-06 ; 0.349410 -3.311447e-06 0.000000e+00 1.170071e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 76 + N_GB_1_Protein_9 CD_GB_1_Protein_10 1 0.000000e+00 1.861934e-06 ; 0.333040 -1.861934e-06 0.000000e+00 4.764015e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 77 + N_GB_1_Protein_9 CE_GB_1_Protein_10 1 0.000000e+00 4.453954e-06 ; 0.358148 -4.453954e-06 4.610000e-06 2.328885e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 78 + N_GB_1_Protein_9 NZ_GB_1_Protein_10 1 0.000000e+00 1.757531e-06 ; 0.331443 -1.757531e-06 1.896100e-04 1.638765e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 69 79 + N_GB_1_Protein_9 C_GB_1_Protein_10 1 0.000000e+00 1.071436e-06 ; 0.318051 -1.071436e-06 3.426000e-05 5.782908e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 80 + N_GB_1_Protein_9 O_GB_1_Protein_10 1 0.000000e+00 2.988424e-07 ; 0.285948 -2.988424e-07 0.000000e+00 1.758182e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 69 81 + N_GB_1_Protein_9 N_GB_1_Protein_11 1 0.000000e+00 3.863003e-07 ; 0.292131 -3.863003e-07 1.918725e-04 7.020522e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 69 82 N_GB_1_Protein_9 CA_GB_1_Protein_11 1 0.000000e+00 8.487150e-06 ; 0.377917 -8.487150e-06 1.095952e-03 2.766452e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 83 - N_GB_1_Protein_9 O_GB_1_Protein_11 1 0.000000e+00 5.996321e-07 ; 0.303033 -5.996321e-07 6.724250e-05 1.975300e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 69 88 + N_GB_1_Protein_9 CB_GB_1_Protein_11 1 0.000000e+00 9.783181e-06 ; 0.382419 -9.783181e-06 0.000000e+00 4.305222e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 84 + N_GB_1_Protein_9 OG1_GB_1_Protein_11 1 0.000000e+00 7.867974e-07 ; 0.309972 -7.867974e-07 0.000000e+00 1.929535e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 69 85 + N_GB_1_Protein_9 CG2_GB_1_Protein_11 1 0.000000e+00 1.345494e-06 ; 0.324146 -1.345494e-06 0.000000e+00 6.883982e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 69 86 N_GB_1_Protein_9 N_GB_1_Protein_12 1 1.898737e-03 6.402872e-06 ; 0.387244 1.407650e-01 4.579940e-02 2.324750e-05 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 69 89 N_GB_1_Protein_9 CA_GB_1_Protein_12 1 5.778570e-03 3.669464e-05 ; 0.430325 2.274983e-01 7.823403e-01 1.108975e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 90 N_GB_1_Protein_9 CB_GB_1_Protein_12 1 2.194926e-03 7.151482e-06 ; 0.385031 1.684162e-01 1.762174e-01 7.124350e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 91 @@ -3934,26 +4794,18 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_9 CD_GB_1_Protein_13 1 2.615259e-03 8.960898e-06 ; 0.388275 1.908173e-01 2.355785e-01 5.615000e-06 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 101 N_GB_1_Protein_9 CE_GB_1_Protein_13 1 3.649173e-03 1.872633e-05 ; 0.415314 1.777772e-01 1.537544e-01 3.218200e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 102 N_GB_1_Protein_9 NZ_GB_1_Protein_13 1 2.437798e-03 9.342541e-06 ; 0.395589 1.590268e-01 1.157408e-01 6.362275e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 69 103 - N_GB_1_Protein_9 C_GB_1_Protein_13 1 0.000000e+00 1.775336e-06 ; 0.331721 -1.775336e-06 1.171825e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 104 - N_GB_1_Protein_9 N_GB_1_Protein_14 1 0.000000e+00 1.579965e-06 ; 0.328514 -1.579965e-06 9.375000e-07 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 69 106 N_GB_1_Protein_9 CA_GB_1_Protein_39 1 3.138585e-03 3.370120e-05 ; 0.469698 7.307395e-02 4.999490e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 291 N_GB_1_Protein_9 CB_GB_1_Protein_39 1 6.144885e-03 4.611799e-05 ; 0.442479 2.046903e-01 3.709189e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 292 N_GB_1_Protein_9 CG1_GB_1_Protein_39 1 2.062262e-03 4.816198e-06 ; 0.364245 2.207616e-01 6.275714e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 69 293 N_GB_1_Protein_9 CG2_GB_1_Protein_39 1 2.545308e-03 7.740993e-06 ; 0.380636 2.092300e-01 4.303206e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 69 294 - N_GB_1_Protein_9 CA_GB_1_Protein_54 1 0.000000e+00 9.513228e-06 ; 0.381529 -9.513228e-06 6.397500e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 414 - N_GB_1_Protein_9 CG2_GB_1_Protein_54 1 0.000000e+00 3.235018e-06 ; 0.348730 -3.235018e-06 1.151800e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 69 417 N_GB_1_Protein_9 C_GB_1_Protein_54 1 1.814277e-03 8.757080e-06 ; 0.411095 9.396967e-02 9.905297e-03 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 418 N_GB_1_Protein_9 O_GB_1_Protein_54 1 1.371485e-03 2.364436e-06 ; 0.346276 1.988815e-01 3.067133e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 69 419 N_GB_1_Protein_9 CA_GB_1_Protein_55 1 6.954070e-03 5.543450e-05 ; 0.446948 2.180911e-01 5.750603e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 421 - N_GB_1_Protein_9 OG1_GB_1_Protein_55 1 0.000000e+00 7.401223e-07 ; 0.308396 -7.401223e-07 1.865200e-04 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 69 423 N_GB_1_Protein_9 N_GB_1_Protein_56 1 2.407241e-03 8.016090e-06 ; 0.386433 1.807243e-01 1.693197e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 69 427 N_GB_1_Protein_9 CA_GB_1_Protein_56 1 8.574831e-03 8.912157e-05 ; 0.467153 2.062568e-01 3.904277e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 69 428 N_GB_1_Protein_9 CB_GB_1_Protein_56 1 5.001912e-03 2.793430e-05 ; 0.421212 2.239104e-01 6.956805e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 429 N_GB_1_Protein_9 CG_GB_1_Protein_56 1 4.806573e-03 2.730484e-05 ; 0.422410 2.115298e-01 4.639516e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 69 430 N_GB_1_Protein_9 CD_GB_1_Protein_56 1 2.146432e-03 1.038580e-05 ; 0.411264 1.109007e-01 1.723725e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 431 - N_GB_1_Protein_9 C_GB_1_Protein_56 1 0.000000e+00 1.903736e-06 ; 0.333657 -1.903736e-06 6.089000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 69 434 - N_GB_1_Protein_9 O1_GB_1_Protein_56 1 0.000000e+00 4.987664e-07 ; 0.298418 -4.987664e-07 5.160750e-05 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 69 435 - N_GB_1_Protein_9 O2_GB_1_Protein_56 1 0.000000e+00 4.684653e-07 ; 0.296863 -4.684653e-07 9.401000e-05 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 69 436 CA_GB_1_Protein_9 CB_GB_1_Protein_10 1 0.000000e+00 2.388744e-05 ; 0.411953 -2.388744e-05 9.999926e-01 9.999908e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 75 CA_GB_1_Protein_9 CG_GB_1_Protein_10 1 0.000000e+00 2.545706e-05 ; 0.414143 -2.545706e-05 8.716571e-01 6.973694e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 76 CA_GB_1_Protein_9 CD_GB_1_Protein_10 1 0.000000e+00 2.101307e-05 ; 0.407575 -2.101307e-05 1.542371e-01 1.372247e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 77 @@ -3965,8 +4817,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_9 CA_GB_1_Protein_11 1 0.000000e+00 1.912543e-05 ; 0.404390 -1.912543e-05 9.931904e-01 2.406274e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 83 CA_GB_1_Protein_9 CB_GB_1_Protein_11 1 0.000000e+00 5.509786e-05 ; 0.441667 -5.509786e-05 1.811466e-01 1.299691e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 84 CA_GB_1_Protein_9 OG1_GB_1_Protein_11 1 0.000000e+00 4.625826e-06 ; 0.359280 -4.625826e-06 4.090204e-02 3.692479e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 70 85 + CA_GB_1_Protein_9 CG2_GB_1_Protein_11 1 0.000000e+00 1.082923e-05 ; 0.385671 -1.082923e-05 0.000000e+00 7.596676e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 70 86 CA_GB_1_Protein_9 C_GB_1_Protein_11 1 4.262573e-03 3.648682e-05 ; 0.452283 1.244938e-01 4.298037e-01 7.313620e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 70 87 - CA_GB_1_Protein_9 O_GB_1_Protein_11 1 0.000000e+00 1.517547e-06 ; 0.327412 -1.517547e-06 1.895925e-04 1.848669e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 70 88 + CA_GB_1_Protein_9 O_GB_1_Protein_11 1 0.000000e+00 1.286571e-06 ; 0.322938 -1.286571e-06 1.895925e-04 1.848669e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 70 88 CA_GB_1_Protein_9 N_GB_1_Protein_12 1 2.311111e-03 7.852716e-06 ; 0.387733 1.700441e-01 9.670465e-01 3.706890e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 70 89 CA_GB_1_Protein_9 CA_GB_1_Protein_12 1 3.690209e-03 2.328697e-05 ; 0.429876 1.461938e-01 9.970839e-01 8.341080e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 90 CA_GB_1_Protein_9 CB_GB_1_Protein_12 1 2.993006e-03 1.631673e-05 ; 0.419522 1.372531e-01 6.798515e-01 7.620065e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 91 @@ -3982,26 +4835,15 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_9 CD_GB_1_Protein_13 1 6.467951e-03 6.393103e-05 ; 0.463259 1.635919e-01 2.567412e-01 1.215482e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 101 CA_GB_1_Protein_9 CE_GB_1_Protein_13 1 6.747317e-03 7.904919e-05 ; 0.476571 1.439809e-01 3.051550e-01 2.744473e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 102 CA_GB_1_Protein_9 NZ_GB_1_Protein_13 1 4.044188e-03 2.881999e-05 ; 0.438676 1.418760e-01 3.656437e-01 3.522960e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 70 103 - CA_GB_1_Protein_9 C_GB_1_Protein_13 1 0.000000e+00 1.076892e-05 ; 0.385491 -1.076892e-05 2.100000e-06 1.998400e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 70 104 - CA_GB_1_Protein_9 O_GB_1_Protein_37 1 0.000000e+00 2.951658e-06 ; 0.346077 -2.951658e-06 1.287500e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 70 285 - CA_GB_1_Protein_9 C_GB_1_Protein_38 1 0.000000e+00 6.884784e-06 ; 0.371385 -6.884784e-06 2.344675e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 70 288 - CA_GB_1_Protein_9 O_GB_1_Protein_38 1 0.000000e+00 2.161941e-06 ; 0.337212 -2.161941e-06 2.619000e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 70 289 - CA_GB_1_Protein_9 N_GB_1_Protein_39 1 0.000000e+00 3.853308e-06 ; 0.353850 -3.853308e-06 3.158625e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 70 290 + CA_GB_1_Protein_9 CA_GB_1_Protein_14 1 0.000000e+00 1.700832e-05 ; 0.400456 -1.700832e-05 0.000000e+00 9.999325e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 107 CA_GB_1_Protein_9 CA_GB_1_Protein_39 1 1.086158e-02 1.338992e-04 ; 0.480634 2.202664e-01 6.174840e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 291 CA_GB_1_Protein_9 CB_GB_1_Protein_39 1 5.854075e-03 3.713441e-05 ; 0.430249 2.307172e-01 8.692383e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 292 CA_GB_1_Protein_9 CG1_GB_1_Protein_39 1 1.710180e-03 3.150266e-06 ; 0.350121 2.321007e-01 9.094913e-01 1.996900e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 70 293 CA_GB_1_Protein_9 CG2_GB_1_Protein_39 1 1.972642e-03 4.239387e-06 ; 0.359233 2.294741e-01 8.345896e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 70 294 - CA_GB_1_Protein_9 N_GB_1_Protein_40 1 0.000000e+00 4.459048e-06 ; 0.358182 -4.459048e-06 8.896500e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 70 297 - CA_GB_1_Protein_9 CA_GB_1_Protein_40 1 0.000000e+00 3.464672e-05 ; 0.424918 -3.464672e-05 2.307325e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 298 - CA_GB_1_Protein_9 C_GB_1_Protein_40 1 0.000000e+00 7.183780e-06 ; 0.372703 -7.183780e-06 1.630950e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 70 303 - CA_GB_1_Protein_9 CA_GB_1_Protein_41 1 0.000000e+00 1.767355e-05 ; 0.401739 -1.767355e-05 1.503600e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 70 306 - CA_GB_1_Protein_9 CA_GB_1_Protein_54 1 0.000000e+00 5.233036e-05 ; 0.439774 -5.233036e-05 3.212500e-06 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 414 CA_GB_1_Protein_9 CG1_GB_1_Protein_54 1 4.075904e-03 5.071528e-05 ; 0.481378 8.189345e-02 6.672007e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 70 416 - CA_GB_1_Protein_9 CG2_GB_1_Protein_54 1 0.000000e+00 1.203611e-05 ; 0.389081 -1.203611e-05 3.242100e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 70 417 CA_GB_1_Protein_9 O_GB_1_Protein_54 1 3.046237e-03 1.475496e-05 ; 0.411335 1.572278e-01 7.848854e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 70 419 CA_GB_1_Protein_9 CA_GB_1_Protein_55 1 1.327672e-02 1.946839e-04 ; 0.494736 2.263557e-01 7.536320e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 421 CA_GB_1_Protein_9 CB_GB_1_Protein_55 1 9.022545e-03 1.805202e-04 ; 0.521034 1.127385e-01 1.830562e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 422 - CA_GB_1_Protein_9 OG1_GB_1_Protein_55 1 0.000000e+00 2.828021e-06 ; 0.344845 -2.828021e-06 4.046600e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 70 423 CA_GB_1_Protein_9 C_GB_1_Protein_55 1 6.551201e-03 5.846173e-05 ; 0.455434 1.835313e-01 1.856079e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 70 425 CA_GB_1_Protein_9 N_GB_1_Protein_56 1 3.076786e-03 1.021863e-05 ; 0.386263 2.316018e-01 8.947658e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 70 427 CA_GB_1_Protein_9 CA_GB_1_Protein_56 1 6.076903e-03 3.932637e-05 ; 0.431685 2.347582e-01 9.921179e-01 3.191000e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 70 428 @@ -4022,6 +4864,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_9 CA_GB_1_Protein_11 1 0.000000e+00 5.691409e-06 ; 0.365540 -5.691409e-06 9.998291e-01 7.514994e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 83 C_GB_1_Protein_9 CB_GB_1_Protein_11 1 0.000000e+00 3.404256e-05 ; 0.424296 -3.404256e-05 3.454279e-01 2.724240e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 84 C_GB_1_Protein_9 OG1_GB_1_Protein_11 1 0.000000e+00 6.826076e-06 ; 0.371120 -6.826076e-06 6.840647e-03 5.264295e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 71 85 + C_GB_1_Protein_9 CG2_GB_1_Protein_11 1 0.000000e+00 4.963374e-06 ; 0.361394 -4.963374e-06 0.000000e+00 1.339886e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 71 86 C_GB_1_Protein_9 C_GB_1_Protein_11 1 1.783662e-03 8.246972e-06 ; 0.408160 9.644295e-02 7.670561e-01 3.268212e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 71 87 C_GB_1_Protein_9 O_GB_1_Protein_11 1 0.000000e+00 5.920780e-07 ; 0.302713 -5.920780e-07 5.990875e-04 3.126902e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 71 88 C_GB_1_Protein_9 N_GB_1_Protein_12 1 1.333372e-03 2.858977e-06 ; 0.359095 1.554648e-01 9.716412e-01 6.001372e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 71 89 @@ -4039,12 +4882,11 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_9 CD_GB_1_Protein_13 1 4.563324e-03 2.672404e-05 ; 0.424558 1.948051e-01 4.231426e-01 7.214050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 71 101 C_GB_1_Protein_9 CE_GB_1_Protein_13 1 3.221774e-03 1.444535e-05 ; 0.406074 1.796396e-01 4.723545e-01 1.322735e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 71 102 C_GB_1_Protein_9 NZ_GB_1_Protein_13 1 1.183348e-03 2.021797e-06 ; 0.345757 1.731519e-01 3.962740e-01 1.372127e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 71 103 + C_GB_1_Protein_9 CA_GB_1_Protein_14 1 0.000000e+00 6.556996e-06 ; 0.369878 -6.556996e-06 0.000000e+00 5.999150e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 71 107 C_GB_1_Protein_9 CA_GB_1_Protein_39 1 4.955446e-03 6.902984e-05 ; 0.490523 8.893416e-02 8.400587e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 291 C_GB_1_Protein_9 CB_GB_1_Protein_39 1 8.109730e-03 1.136877e-04 ; 0.491041 1.446237e-01 5.196291e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 292 C_GB_1_Protein_9 CG1_GB_1_Protein_39 1 5.469107e-03 4.263775e-05 ; 0.445293 1.753794e-01 1.421518e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 71 293 C_GB_1_Protein_9 CG2_GB_1_Protein_39 1 5.034032e-03 3.483789e-05 ; 0.436539 1.818529e-01 1.756890e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 71 294 - C_GB_1_Protein_9 CA_GB_1_Protein_55 1 0.000000e+00 1.411971e-05 ; 0.394293 -1.411971e-05 2.439350e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 421 - C_GB_1_Protein_9 CG2_GB_1_Protein_55 1 0.000000e+00 5.481233e-06 ; 0.364396 -5.481233e-06 1.339450e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 71 424 C_GB_1_Protein_9 N_GB_1_Protein_56 1 2.839675e-03 1.382233e-05 ; 0.411673 1.458466e-01 5.408436e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 71 427 C_GB_1_Protein_9 CA_GB_1_Protein_56 1 8.678181e-03 8.260206e-05 ; 0.460356 2.279327e-01 7.935396e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 71 428 C_GB_1_Protein_9 CB_GB_1_Protein_56 1 2.508350e-03 6.732785e-06 ; 0.372793 2.336263e-01 9.560450e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 71 429 @@ -4066,13 +4908,16 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_9 N_GB_1_Protein_11 1 0.000000e+00 1.610705e-06 ; 0.329042 -1.610705e-06 9.405250e-01 5.816786e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 72 82 O_GB_1_Protein_9 CA_GB_1_Protein_11 1 0.000000e+00 5.841878e-06 ; 0.366336 -5.841878e-06 8.139270e-01 4.277896e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 83 O_GB_1_Protein_9 CB_GB_1_Protein_11 1 0.000000e+00 4.063996e-06 ; 0.355423 -4.063996e-06 2.123172e-03 2.205026e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 84 - O_GB_1_Protein_9 OG1_GB_1_Protein_11 1 0.000000e+00 1.061741e-06 ; 0.317810 -1.061741e-06 1.227500e-06 6.876907e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 72 85 + O_GB_1_Protein_9 OG1_GB_1_Protein_11 1 0.000000e+00 7.819122e-07 ; 0.309811 -7.819122e-07 1.227500e-06 6.876907e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 72 85 + O_GB_1_Protein_9 CG2_GB_1_Protein_11 1 0.000000e+00 3.048120e-06 ; 0.347005 -3.048120e-06 0.000000e+00 1.442793e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 72 86 O_GB_1_Protein_9 C_GB_1_Protein_11 1 8.354317e-04 2.070626e-06 ; 0.367873 8.426752e-02 2.583849e-01 1.639725e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 72 87 O_GB_1_Protein_9 O_GB_1_Protein_11 1 0.000000e+00 5.294609e-06 ; 0.363345 -5.294609e-06 1.653898e-01 6.255944e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 72 88 O_GB_1_Protein_9 N_GB_1_Protein_12 1 4.611143e-04 3.998322e-07 ; 0.308801 1.329473e-01 4.019634e-01 5.187037e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 72 89 O_GB_1_Protein_9 CA_GB_1_Protein_12 1 1.974350e-03 7.389872e-06 ; 0.394036 1.318717e-01 6.002808e-01 8.023660e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 90 O_GB_1_Protein_9 CB_GB_1_Protein_12 1 0.000000e+00 9.709487e-07 ; 0.315452 -9.709487e-07 4.106582e-03 6.360640e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 72 91 - O_GB_1_Protein_9 CG_GB_1_Protein_12 1 0.000000e+00 6.762351e-06 ; 0.370830 -6.762351e-06 4.207400e-04 1.061793e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 92 + O_GB_1_Protein_9 CG_GB_1_Protein_12 1 0.000000e+00 6.716975e-06 ; 0.370622 -6.716975e-06 4.207400e-04 1.061793e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 92 + O_GB_1_Protein_9 CD1_GB_1_Protein_12 1 0.000000e+00 1.939224e-06 ; 0.334171 -1.939224e-06 0.000000e+00 4.235437e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 72 93 + O_GB_1_Protein_9 CD2_GB_1_Protein_12 1 0.000000e+00 9.603324e-07 ; 0.315163 -9.603324e-07 0.000000e+00 5.548677e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 72 94 O_GB_1_Protein_9 C_GB_1_Protein_12 1 8.876560e-04 1.075109e-06 ; 0.326489 1.832218e-01 5.789763e-01 1.441985e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 72 95 O_GB_1_Protein_9 O_GB_1_Protein_12 1 4.129496e-04 2.888570e-07 ; 0.297941 1.475881e-01 9.935558e-01 7.940902e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 72 96 O_GB_1_Protein_9 N_GB_1_Protein_13 1 9.848092e-04 1.433021e-06 ; 0.336628 1.691967e-01 1.161159e-01 3.431400e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 72 97 @@ -4084,7 +4929,7 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_9 NZ_GB_1_Protein_13 1 1.254139e-04 2.250510e-08 ; 0.237496 1.747230e-01 4.258241e-01 1.400562e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 72 103 O_GB_1_Protein_9 O_GB_1_Protein_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 105 O_GB_1_Protein_9 O_GB_1_Protein_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 109 - O_GB_1_Protein_9 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 115 + O_GB_1_Protein_9 OE1_GB_1_Protein_15 1 0.000000e+00 2.732766e-06 ; 0.343861 -2.732766e-06 0.000000e+00 1.199365e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 72 115 O_GB_1_Protein_9 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 116 O_GB_1_Protein_9 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 118 O_GB_1_Protein_9 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 125 @@ -4121,7 +4966,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_9 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 282 O_GB_1_Protein_9 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 285 O_GB_1_Protein_9 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 289 - O_GB_1_Protein_9 CG2_GB_1_Protein_39 1 0.000000e+00 1.609459e-06 ; 0.329021 -1.609459e-06 2.668800e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 72 294 O_GB_1_Protein_9 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 296 O_GB_1_Protein_9 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 301 O_GB_1_Protein_9 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 72 302 @@ -4146,8 +4990,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_9 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 405 O_GB_1_Protein_9 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 412 O_GB_1_Protein_9 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 419 - O_GB_1_Protein_9 CA_GB_1_Protein_55 1 0.000000e+00 4.773913e-06 ; 0.360224 -4.773913e-06 1.451000e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 421 - O_GB_1_Protein_9 CG2_GB_1_Protein_55 1 0.000000e+00 1.676315e-06 ; 0.330139 -1.676315e-06 1.896125e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 72 424 O_GB_1_Protein_9 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 72 426 O_GB_1_Protein_9 CA_GB_1_Protein_56 1 3.159823e-03 1.925138e-05 ; 0.427366 1.296593e-01 3.184490e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 72 428 O_GB_1_Protein_9 CB_GB_1_Protein_56 1 1.245183e-03 2.274449e-06 ; 0.349629 1.704239e-01 1.208737e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 72 429 @@ -4164,26 +5006,23 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 1.031314e-06 ; 0.317041 -1.031314e-06 3.137145e-02 4.294587e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 73 85 N_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 1.789585e-05 ; 0.402157 -1.789585e-05 1.909525e-02 1.105606e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 86 N_GB_1_Protein_10 C_GB_1_Protein_11 1 1.347494e-03 6.069362e-06 ; 0.406383 7.479126e-02 6.084789e-01 5.265179e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 73 87 - N_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 3.785459e-07 ; 0.291637 -3.785459e-07 1.882350e-04 2.351547e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 73 88 + N_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 3.231009e-07 ; 0.287814 -3.231009e-07 1.882350e-04 2.351547e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 73 88 N_GB_1_Protein_10 N_GB_1_Protein_12 1 1.411004e-03 3.749057e-06 ; 0.372162 1.327621e-01 7.898284e-01 1.025408e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 73 89 N_GB_1_Protein_10 CA_GB_1_Protein_12 1 5.476040e-03 5.318922e-05 ; 0.461912 1.409450e-01 5.638355e-01 5.600580e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 73 90 N_GB_1_Protein_10 CB_GB_1_Protein_12 1 2.032439e-03 1.370188e-05 ; 0.434637 7.536937e-02 1.771514e-02 1.504170e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 91 N_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 4.314099e-06 ; 0.357197 -4.314099e-06 1.597472e-03 5.201865e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 73 92 - N_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 5.025619e-06 ; 0.361770 -5.025619e-06 3.310000e-06 1.990665e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 93 - N_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 3.207429e-06 ; 0.348482 -3.207429e-06 3.790325e-04 1.393820e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 94 + N_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 3.267364e-06 ; 0.349020 -3.267364e-06 3.310000e-06 1.990665e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 93 + N_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 3.140224e-06 ; 0.347867 -3.140224e-06 3.790325e-04 1.393820e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 94 N_GB_1_Protein_10 C_GB_1_Protein_12 1 2.235174e-03 1.031998e-05 ; 0.408064 1.210274e-01 2.400905e-02 7.992500e-06 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 73 95 N_GB_1_Protein_10 O_GB_1_Protein_12 1 1.013282e-03 1.926392e-06 ; 0.351967 1.332466e-01 8.729062e-02 1.115442e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 73 96 - N_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.370239e-06 ; 0.324638 -1.370239e-06 5.917500e-06 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 73 97 N_GB_1_Protein_10 CG_GB_1_Protein_13 1 3.303369e-03 2.205665e-05 ; 0.433941 1.236843e-01 2.618979e-02 3.998575e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 100 N_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 3.340741e-05 ; 0.423630 -3.340741e-05 4.718402e-03 5.128200e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 101 N_GB_1_Protein_10 CE_GB_1_Protein_13 1 3.414721e-03 2.256496e-05 ; 0.433191 1.291861e-01 4.812870e-02 7.024025e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 102 N_GB_1_Protein_10 NZ_GB_1_Protein_13 1 2.639761e-03 1.055938e-05 ; 0.398424 1.649797e-01 2.655734e-01 1.201477e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 73 103 - N_GB_1_Protein_10 O_GB_1_Protein_38 1 0.000000e+00 6.999967e-07 ; 0.306967 -6.999967e-07 1.346750e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 73 289 N_GB_1_Protein_10 CA_GB_1_Protein_39 1 3.744094e-03 3.532224e-05 ; 0.459674 9.921679e-02 1.176068e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 73 291 N_GB_1_Protein_10 CB_GB_1_Protein_39 1 3.579455e-03 3.749351e-05 ; 0.467760 8.543142e-02 7.490890e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 73 292 N_GB_1_Protein_10 CG1_GB_1_Protein_39 1 2.201048e-03 1.373938e-05 ; 0.429098 8.815190e-02 8.188290e-03 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 293 N_GB_1_Protein_10 CG2_GB_1_Protein_39 1 2.473335e-03 1.132983e-05 ; 0.407527 1.349840e-01 3.790597e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 73 294 - N_GB_1_Protein_10 N_GB_1_Protein_56 1 0.000000e+00 1.193925e-06 ; 0.320933 -1.193925e-06 2.785000e-05 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 73 427 N_GB_1_Protein_10 CA_GB_1_Protein_56 1 7.082576e-03 5.800152e-05 ; 0.448960 2.162136e-01 5.407962e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 73 428 N_GB_1_Protein_10 CB_GB_1_Protein_56 1 1.533683e-03 2.536626e-06 ; 0.343890 2.318221e-01 9.012378e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 429 N_GB_1_Protein_10 CG_GB_1_Protein_56 1 2.384142e-03 6.266135e-06 ; 0.371488 2.267799e-01 7.641644e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 73 430 @@ -4204,7 +5043,8 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 5.454738e-05 ; 0.441297 -5.454738e-05 9.976912e-01 4.969515e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 74 90 CA_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 1.491533e-04 ; 0.479884 -1.491533e-04 3.029310e-02 1.421732e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 91 CA_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 4.951704e-05 ; 0.437753 -4.951704e-05 3.068445e-03 2.097484e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 74 92 - CA_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.998590e-05 ; 0.405876 -1.998590e-05 3.786625e-04 6.673408e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 74 94 + CA_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 2.083576e-05 ; 0.407287 -2.083576e-05 0.000000e+00 3.809078e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 74 93 + CA_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.940128e-05 ; 0.404873 -1.940128e-05 3.786625e-04 6.673408e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 74 94 CA_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 1.642888e-05 ; 0.399301 -1.642888e-05 1.718296e-01 3.340728e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 74 95 CA_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 1.068621e-05 ; 0.385243 -1.068621e-05 8.931191e-02 4.198334e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 74 96 CA_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 8.313937e-06 ; 0.377269 -8.313937e-06 2.117170e-03 4.482545e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 74 97 @@ -4214,11 +5054,13 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_10 CD_GB_1_Protein_13 1 6.455989e-03 9.738673e-05 ; 0.497076 1.069956e-01 2.646484e-01 7.983492e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 101 CA_GB_1_Protein_10 CE_GB_1_Protein_13 1 3.838016e-03 2.936774e-05 ; 0.443909 1.253958e-01 4.688049e-01 7.745257e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 102 CA_GB_1_Protein_10 NZ_GB_1_Protein_13 1 1.447435e-03 4.082838e-06 ; 0.375890 1.282851e-01 4.154278e-01 6.244270e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 74 103 - CA_GB_1_Protein_10 O_GB_1_Protein_38 1 0.000000e+00 4.515688e-06 ; 0.358559 -4.515688e-06 2.340375e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 74 289 + CA_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 1.467437e-05 ; 0.395561 -1.467437e-05 0.000000e+00 1.190253e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 74 104 + CA_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 4.761796e-06 ; 0.360148 -4.761796e-06 0.000000e+00 1.411190e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 74 105 + CA_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 3.745005e-05 ; 0.427682 -3.745005e-05 0.000000e+00 1.787122e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 107 + CA_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 6.949291e-05 ; 0.450293 -6.949291e-05 0.000000e+00 7.262100e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 74 121 + CA_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 2.479259e-05 ; 0.413232 -2.479259e-05 0.000000e+00 6.439800e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 74 123 CA_GB_1_Protein_10 CA_GB_1_Protein_39 1 1.176773e-02 3.473024e-04 ; 0.555907 9.968227e-02 1.194118e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 74 291 CA_GB_1_Protein_10 CG2_GB_1_Protein_39 1 7.704026e-03 1.340115e-04 ; 0.509023 1.107218e-01 1.713668e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 74 294 - CA_GB_1_Protein_10 OD1_GB_1_Protein_40 1 0.000000e+00 3.748457e-06 ; 0.353038 -3.748457e-06 1.891725e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 74 301 - CA_GB_1_Protein_10 N_GB_1_Protein_56 1 0.000000e+00 1.086946e-05 ; 0.385790 -1.086946e-05 1.614750e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 74 427 CA_GB_1_Protein_10 CA_GB_1_Protein_56 1 1.993575e-02 4.463568e-04 ; 0.530895 2.225988e-01 6.664556e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 74 428 CA_GB_1_Protein_10 CB_GB_1_Protein_56 1 5.818286e-03 3.654117e-05 ; 0.429534 2.316049e-01 8.948564e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 429 CA_GB_1_Protein_10 CG_GB_1_Protein_56 1 9.480663e-03 9.851482e-05 ; 0.467137 2.280951e-01 7.977675e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 74 430 @@ -4234,20 +5076,30 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 3.987772e-06 ; 0.354863 -3.987772e-06 4.068954e-01 5.296216e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 75 85 CB_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 6.727002e-06 ; 0.370668 -6.727002e-06 5.411653e-01 1.377518e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 86 CB_GB_1_Protein_10 C_GB_1_Protein_11 1 0.000000e+00 5.902179e-05 ; 0.444206 -5.902179e-05 3.178364e-02 6.529020e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 87 + CB_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 2.225460e-06 ; 0.338027 -2.225460e-06 0.000000e+00 3.099231e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 75 88 CB_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 3.297850e-06 ; 0.349290 -3.297850e-06 1.505317e-03 1.142284e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 75 89 - CB_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 3.960167e-05 ; 0.429678 -3.960167e-05 5.814000e-05 1.526471e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 90 - CB_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.422904e-05 ; 0.394546 -1.422904e-05 1.232775e-04 5.929808e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 94 - CB_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 1.126228e-05 ; 0.386933 -1.126228e-05 3.139000e-04 1.103799e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 100 + CB_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 3.106575e-05 ; 0.421072 -3.106575e-05 5.814000e-05 1.526471e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 90 + CB_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 3.496177e-05 ; 0.425239 -3.496177e-05 0.000000e+00 1.240901e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 92 + CB_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 1.107061e-05 ; 0.386380 -1.107061e-05 0.000000e+00 3.927071e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 93 + CB_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.226412e-05 ; 0.389690 -1.226412e-05 1.232775e-04 5.929808e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 94 + CB_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 4.488674e-06 ; 0.358380 -4.488674e-06 0.000000e+00 2.836557e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 95 + CB_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 2.852352e-06 ; 0.345091 -2.852352e-06 0.000000e+00 3.715063e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 75 96 + CB_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 4.604878e-06 ; 0.359144 -4.604878e-06 0.000000e+00 3.193405e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 75 97 + CB_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 2.330537e-05 ; 0.411107 -2.330537e-05 0.000000e+00 1.467214e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 98 + CB_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 1.213844e-05 ; 0.389356 -1.213844e-05 0.000000e+00 1.035206e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 99 + CB_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 1.050544e-05 ; 0.384696 -1.050544e-05 3.139000e-04 1.103799e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 100 CB_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 1.332469e-05 ; 0.392393 -1.332469e-05 5.387400e-04 9.530282e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 101 CB_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 9.931447e-05 ; 0.463893 -9.931447e-05 1.299090e-02 8.930572e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 102 CB_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 1.090381e-04 ; 0.467518 -1.090381e-04 5.583993e-02 6.044237e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 75 103 - CB_GB_1_Protein_10 C_GB_1_Protein_38 1 0.000000e+00 1.188763e-05 ; 0.388679 -1.188763e-05 5.400000e-07 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 288 + CB_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 7.388959e-06 ; 0.373579 -7.388959e-06 0.000000e+00 1.647145e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 104 + CB_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 2.354440e-06 ; 0.339618 -2.354440e-06 0.000000e+00 1.666432e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 75 105 + CB_GB_1_Protein_10 N_GB_1_Protein_14 1 0.000000e+00 3.854615e-06 ; 0.353860 -3.854615e-06 0.000000e+00 6.647900e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 75 106 + CB_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 1.866965e-05 ; 0.403578 -1.866965e-05 0.000000e+00 2.287302e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 107 + CB_GB_1_Protein_10 CG_GB_1_Protein_15 1 0.000000e+00 1.636281e-05 ; 0.399167 -1.636281e-05 0.000000e+00 7.250075e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 113 + CB_GB_1_Protein_10 CD_GB_1_Protein_15 1 0.000000e+00 6.714909e-06 ; 0.370612 -6.714909e-06 0.000000e+00 7.266875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 114 + CB_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 3.403153e-05 ; 0.424284 -3.403153e-05 0.000000e+00 7.821850e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 121 + CB_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 1.281789e-05 ; 0.391127 -1.281789e-05 0.000000e+00 1.088427e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 123 CB_GB_1_Protein_10 CA_GB_1_Protein_39 1 7.116896e-03 1.569732e-04 ; 0.529569 8.066698e-02 6.409550e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 291 - CB_GB_1_Protein_10 CB_GB_1_Protein_39 1 0.000000e+00 3.559468e-05 ; 0.425875 -3.559468e-05 1.834850e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 292 - CB_GB_1_Protein_10 CG2_GB_1_Protein_39 1 0.000000e+00 1.233663e-05 ; 0.389882 -1.233663e-05 2.652825e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 75 294 - CB_GB_1_Protein_10 CG_GB_1_Protein_40 1 0.000000e+00 7.059938e-06 ; 0.372163 -7.059938e-06 1.895550e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 75 300 - CB_GB_1_Protein_10 OD1_GB_1_Protein_40 1 0.000000e+00 1.818857e-06 ; 0.332391 -1.818857e-06 1.893850e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 75 301 - CB_GB_1_Protein_10 OD2_GB_1_Protein_40 1 0.000000e+00 1.932944e-06 ; 0.334081 -1.932944e-06 1.106225e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 75 302 CB_GB_1_Protein_10 CA_GB_1_Protein_56 1 1.434816e-02 2.499062e-04 ; 0.509132 2.059470e-01 3.864899e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 75 428 CB_GB_1_Protein_10 CB_GB_1_Protein_56 1 4.025310e-03 1.780199e-05 ; 0.405146 2.275465e-01 7.835747e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 429 CB_GB_1_Protein_10 CG_GB_1_Protein_56 1 5.854500e-03 3.827722e-05 ; 0.432423 2.238614e-01 6.945667e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 75 430 @@ -4264,19 +5116,37 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CG_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 1.149841e-06 ; 0.319929 -1.149841e-06 1.578974e-01 4.585915e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 76 85 CG_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 8.921865e-06 ; 0.379494 -8.921865e-06 1.703739e-01 6.336187e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 76 86 CG_GB_1_Protein_10 C_GB_1_Protein_11 1 0.000000e+00 5.621479e-06 ; 0.365164 -5.621479e-06 2.736457e-03 2.581016e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 76 87 - CG_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 5.340832e-06 ; 0.363609 -5.340832e-06 9.641750e-05 4.370596e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 76 89 + CG_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 3.816066e-06 ; 0.353564 -3.816066e-06 0.000000e+00 2.026568e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 88 + CG_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 4.596324e-06 ; 0.359088 -4.596324e-06 9.641750e-05 4.370596e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 76 89 + CG_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 3.024563e-05 ; 0.420135 -3.024563e-05 0.000000e+00 1.092315e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 90 + CG_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 1.540745e-05 ; 0.397171 -1.540745e-05 0.000000e+00 5.585638e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 91 + CG_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 3.439366e-05 ; 0.424659 -3.439366e-05 0.000000e+00 8.756126e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 92 + CG_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 1.207295e-05 ; 0.389181 -1.207295e-05 0.000000e+00 3.414387e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 76 93 + CG_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.227423e-05 ; 0.389717 -1.227423e-05 0.000000e+00 5.367718e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 76 94 + CG_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 4.153158e-06 ; 0.356067 -4.153158e-06 0.000000e+00 1.341353e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 76 95 + CG_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 3.465318e-06 ; 0.350735 -3.465318e-06 0.000000e+00 2.146884e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 96 + CG_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 4.211792e-06 ; 0.356483 -4.211792e-06 0.000000e+00 1.403327e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 76 97 + CG_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 1.989202e-05 ; 0.405717 -1.989202e-05 0.000000e+00 8.610762e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 98 + CG_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 1.309800e-05 ; 0.391832 -1.309800e-05 0.000000e+00 5.255550e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 99 + CG_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 8.012724e-06 ; 0.376110 -8.012724e-06 0.000000e+00 5.684672e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 100 + CG_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 7.869673e-06 ; 0.375546 -7.869673e-06 0.000000e+00 6.904835e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 101 CG_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 3.062242e-06 ; 0.347139 -3.062242e-06 4.309838e-03 7.131625e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 102 CG_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 2.184864e-05 ; 0.408901 -2.184864e-05 1.894149e-02 5.762302e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 76 103 - CG_GB_1_Protein_10 O_GB_1_Protein_37 1 0.000000e+00 2.082223e-06 ; 0.336158 -2.082223e-06 3.549850e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 285 + CG_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 6.496327e-06 ; 0.369592 -6.496327e-06 0.000000e+00 5.573175e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 76 104 + CG_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 2.309893e-06 ; 0.339078 -2.309893e-06 0.000000e+00 1.405995e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 105 + CG_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 1.729647e-05 ; 0.401017 -1.729647e-05 0.000000e+00 1.154247e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 107 + CG_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 2.035312e-06 ; 0.335521 -2.035312e-06 0.000000e+00 4.932450e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 109 + CG_GB_1_Protein_10 CA_GB_1_Protein_15 1 0.000000e+00 3.241846e-05 ; 0.422571 -3.241846e-05 0.000000e+00 5.296450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 111 + CG_GB_1_Protein_10 CG_GB_1_Protein_15 1 0.000000e+00 1.674411e-05 ; 0.399934 -1.674411e-05 0.000000e+00 8.766375e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 113 + CG_GB_1_Protein_10 CD_GB_1_Protein_15 1 0.000000e+00 7.068388e-06 ; 0.372200 -7.068388e-06 0.000000e+00 1.116130e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 76 114 + CG_GB_1_Protein_10 OE1_GB_1_Protein_15 1 0.000000e+00 1.722686e-06 ; 0.330890 -1.722686e-06 0.000000e+00 7.027750e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 76 115 + CG_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 3.635748e-05 ; 0.426628 -3.635748e-05 0.000000e+00 1.372355e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 121 + CG_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 1.193942e-05 ; 0.388820 -1.193942e-05 0.000000e+00 6.055350e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 76 123 CG_GB_1_Protein_10 CA_GB_1_Protein_38 1 4.190276e-03 4.364295e-05 ; 0.467317 1.005799e-01 1.229711e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 287 CG_GB_1_Protein_10 C_GB_1_Protein_38 1 1.945323e-03 8.585075e-06 ; 0.405003 1.101995e-01 1.684625e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 76 288 CG_GB_1_Protein_10 O_GB_1_Protein_38 1 4.855833e-04 5.106168e-07 ; 0.318888 1.154443e-01 2.000024e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 76 289 CG_GB_1_Protein_10 CA_GB_1_Protein_39 1 4.905898e-03 5.210101e-05 ; 0.468836 1.154864e-01 2.002786e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 291 CG_GB_1_Protein_10 CB_GB_1_Protein_39 1 6.403574e-03 1.275395e-04 ; 0.520639 8.037853e-02 6.349340e-03 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 292 - CG_GB_1_Protein_10 CA_GB_1_Protein_40 1 0.000000e+00 4.728623e-05 ; 0.436075 -4.728623e-05 1.087250e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 298 - CG_GB_1_Protein_10 CB_GB_1_Protein_40 1 0.000000e+00 1.721002e-05 ; 0.400850 -1.721002e-05 1.894075e-04 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 299 - CG_GB_1_Protein_10 OD2_GB_1_Protein_40 1 0.000000e+00 1.685608e-06 ; 0.330291 -1.685608e-06 3.548675e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 76 302 - CG_GB_1_Protein_10 N_GB_1_Protein_56 1 0.000000e+00 4.199320e-06 ; 0.356395 -4.199320e-06 1.531675e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 76 427 CG_GB_1_Protein_10 CA_GB_1_Protein_56 1 7.244124e-03 5.933438e-05 ; 0.448973 2.211084e-01 6.347344e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 76 428 CG_GB_1_Protein_10 CB_GB_1_Protein_56 1 2.053323e-03 4.592177e-06 ; 0.361626 2.295281e-01 8.360677e-01 2.001025e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 429 CG_GB_1_Protein_10 CG_GB_1_Protein_56 1 3.113227e-03 1.059567e-05 ; 0.387840 2.286827e-01 8.132546e-01 1.977275e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 76 430 @@ -4293,18 +5163,44 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CD_GB_1_Protein_10 CB_GB_1_Protein_11 1 0.000000e+00 3.367412e-05 ; 0.423911 -3.367412e-05 1.368402e-01 5.906903e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 84 CD_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 1.134916e-06 ; 0.319581 -1.134916e-06 4.416899e-02 1.504354e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 77 85 CD_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 1.367977e-05 ; 0.393254 -1.367977e-05 1.025077e-01 2.587276e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 86 + CD_GB_1_Protein_10 C_GB_1_Protein_11 1 0.000000e+00 4.412534e-06 ; 0.357869 -4.412534e-06 0.000000e+00 4.030355e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 87 + CD_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 1.855081e-06 ; 0.332938 -1.855081e-06 0.000000e+00 6.775359e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 88 + CD_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 2.063706e-06 ; 0.335908 -2.063706e-06 0.000000e+00 7.596207e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 77 89 + CD_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 2.440399e-05 ; 0.412688 -2.440399e-05 0.000000e+00 3.686468e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 90 + CD_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 2.098015e-05 ; 0.407522 -2.098015e-05 0.000000e+00 3.617103e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 91 + CD_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 3.014104e-05 ; 0.420013 -3.014104e-05 0.000000e+00 6.161017e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 92 + CD_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 2.005493e-05 ; 0.405993 -2.005493e-05 0.000000e+00 3.152674e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 93 + CD_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.274372e-05 ; 0.390938 -1.274372e-05 0.000000e+00 4.097876e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 94 + CD_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 3.368474e-06 ; 0.349907 -3.368474e-06 0.000000e+00 5.701490e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 95 + CD_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 5.086354e-06 ; 0.362132 -5.086354e-06 0.000000e+00 1.431140e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 96 + CD_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 2.123043e-05 ; 0.407925 -2.123043e-05 0.000000e+00 1.083753e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 98 + CD_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 1.075285e-05 ; 0.385443 -1.075285e-05 0.000000e+00 6.107520e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 99 + CD_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 8.720932e-06 ; 0.378774 -8.720932e-06 0.000000e+00 7.598702e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 100 + CD_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 1.398006e-05 ; 0.393966 -1.398006e-05 0.000000e+00 9.725760e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 101 CD_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 9.229048e-06 ; 0.380566 -9.229048e-06 1.877142e-03 9.228102e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 102 CD_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 3.351249e-05 ; 0.423741 -3.351249e-05 8.643212e-03 7.453090e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 77 103 - CD_GB_1_Protein_10 O_GB_1_Protein_37 1 0.000000e+00 2.844695e-06 ; 0.345014 -2.844695e-06 1.936250e-05 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 285 + CD_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 7.197960e-06 ; 0.372764 -7.197960e-06 0.000000e+00 1.306262e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 104 + CD_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 2.305311e-06 ; 0.339022 -2.305311e-06 0.000000e+00 1.381630e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 105 + CD_GB_1_Protein_10 N_GB_1_Protein_14 1 0.000000e+00 4.103671e-06 ; 0.355711 -4.103671e-06 0.000000e+00 1.119275e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 77 106 + CD_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 1.941904e-05 ; 0.404904 -1.941904e-05 0.000000e+00 3.322157e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 107 + CD_GB_1_Protein_10 C_GB_1_Protein_14 1 0.000000e+00 6.828415e-06 ; 0.371131 -6.828415e-06 0.000000e+00 8.340500e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 108 + CD_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 2.090988e-06 ; 0.336276 -2.090988e-06 0.000000e+00 6.099650e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 109 + CD_GB_1_Protein_10 CA_GB_1_Protein_15 1 0.000000e+00 3.677706e-05 ; 0.427036 -3.677706e-05 0.000000e+00 1.518832e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 111 + CD_GB_1_Protein_10 CB_GB_1_Protein_15 1 0.000000e+00 1.804426e-05 ; 0.402434 -1.804426e-05 0.000000e+00 1.675127e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 112 + CD_GB_1_Protein_10 CG_GB_1_Protein_15 1 0.000000e+00 1.848934e-05 ; 0.403252 -1.848934e-05 0.000000e+00 2.090837e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 113 + CD_GB_1_Protein_10 CD_GB_1_Protein_15 1 0.000000e+00 7.500180e-06 ; 0.374044 -7.500180e-06 0.000000e+00 1.885262e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 114 + CD_GB_1_Protein_10 OE1_GB_1_Protein_15 1 0.000000e+00 1.858362e-06 ; 0.332987 -1.858362e-06 0.000000e+00 1.332000e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 77 115 + CD_GB_1_Protein_10 OE2_GB_1_Protein_15 1 0.000000e+00 1.870087e-06 ; 0.333162 -1.870087e-06 0.000000e+00 1.407677e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 77 116 + CD_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 3.873913e-05 ; 0.428890 -3.873913e-05 0.000000e+00 2.440450e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 121 + CD_GB_1_Protein_10 OG1_GB_1_Protein_16 1 0.000000e+00 3.057637e-06 ; 0.347095 -3.057637e-06 0.000000e+00 9.758550e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 77 122 + CD_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 1.407013e-05 ; 0.394177 -1.407013e-05 0.000000e+00 2.510812e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 123 + CD_GB_1_Protein_10 CB_GB_1_Protein_17 1 0.000000e+00 3.309719e-05 ; 0.423301 -3.309719e-05 0.000000e+00 6.240675e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 128 + CD_GB_1_Protein_10 CG2_GB_1_Protein_17 1 0.000000e+00 1.221695e-05 ; 0.389565 -1.221695e-05 0.000000e+00 7.287725e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 130 CD_GB_1_Protein_10 CA_GB_1_Protein_38 1 3.787970e-03 3.335613e-05 ; 0.454424 1.075418e-01 1.544317e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 287 CD_GB_1_Protein_10 C_GB_1_Protein_38 1 1.873397e-03 7.851942e-06 ; 0.401536 1.117435e-01 1.771925e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 77 288 CD_GB_1_Protein_10 O_GB_1_Protein_38 1 3.572929e-04 2.712929e-07 ; 0.302043 1.176387e-01 2.148917e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 77 289 CD_GB_1_Protein_10 CA_GB_1_Protein_39 1 6.822396e-03 1.061903e-04 ; 0.499679 1.095794e-01 1.650791e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 291 - CD_GB_1_Protein_10 CB_GB_1_Protein_39 1 0.000000e+00 3.256183e-05 ; 0.422726 -3.256183e-05 3.819100e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 292 - CD_GB_1_Protein_10 CG2_GB_1_Protein_39 1 0.000000e+00 1.180631e-05 ; 0.388457 -1.180631e-05 3.779575e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 77 294 - CD_GB_1_Protein_10 CA_GB_1_Protein_40 1 0.000000e+00 3.571380e-05 ; 0.425994 -3.571380e-05 1.782775e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 298 CD_GB_1_Protein_10 OD2_GB_1_Protein_40 1 6.895741e-04 1.525187e-06 ; 0.360958 7.794329e-02 5.863030e-03 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 77 302 - CD_GB_1_Protein_10 N_GB_1_Protein_56 1 0.000000e+00 4.218050e-06 ; 0.356527 -4.218050e-06 1.472825e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 77 427 CD_GB_1_Protein_10 CA_GB_1_Protein_56 1 8.986929e-03 9.290241e-05 ; 0.466734 2.173380e-01 5.610632e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 77 428 CD_GB_1_Protein_10 CB_GB_1_Protein_56 1 3.186989e-03 1.124309e-05 ; 0.390167 2.258475e-01 7.412020e-01 2.000875e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 429 CD_GB_1_Protein_10 CG_GB_1_Protein_56 1 4.163389e-03 1.969765e-05 ; 0.409727 2.199984e-01 6.120930e-01 5.899000e-05 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 77 430 @@ -4321,23 +5217,53 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CE_GB_1_Protein_10 CB_GB_1_Protein_11 1 0.000000e+00 2.563984e-05 ; 0.414390 -2.563984e-05 4.957673e-02 2.541793e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 84 CE_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 3.186504e-07 ; 0.287481 -3.186504e-07 2.496538e-02 1.149576e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 78 85 CE_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 9.327782e-06 ; 0.380903 -9.327782e-06 4.073154e-02 1.460691e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 86 - CE_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 1.219262e-05 ; 0.389501 -1.219262e-05 3.988650e-04 1.445994e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 102 + CE_GB_1_Protein_10 C_GB_1_Protein_11 1 0.000000e+00 3.888862e-06 ; 0.354121 -3.888862e-06 0.000000e+00 1.865079e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 87 + CE_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 1.890488e-06 ; 0.333463 -1.890488e-06 0.000000e+00 4.693527e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 78 88 + CE_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 4.595686e-06 ; 0.359084 -4.595686e-06 0.000000e+00 3.132590e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 89 + CE_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 2.372632e-05 ; 0.411721 -2.372632e-05 0.000000e+00 3.280204e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 90 + CE_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 1.679860e-05 ; 0.400042 -1.679860e-05 0.000000e+00 2.834564e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 91 + CE_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 3.215459e-05 ; 0.422283 -3.215459e-05 0.000000e+00 5.593560e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 92 + CE_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 1.539097e-05 ; 0.397136 -1.539097e-05 0.000000e+00 3.436076e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 93 + CE_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.751789e-05 ; 0.401443 -1.751789e-05 0.000000e+00 4.815884e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 94 + CE_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 3.703196e-06 ; 0.352680 -3.703196e-06 0.000000e+00 8.069825e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 95 + CE_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 4.823062e-06 ; 0.360532 -4.823062e-06 0.000000e+00 1.408320e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 78 96 + CE_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 4.134572e-06 ; 0.355934 -4.134572e-06 0.000000e+00 1.194012e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 97 + CE_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 5.436301e-05 ; 0.441173 -5.436301e-05 0.000000e+00 1.083153e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 98 + CE_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 9.705241e-06 ; 0.382165 -9.705241e-06 0.000000e+00 7.877022e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 99 + CE_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 1.287167e-05 ; 0.391264 -1.287167e-05 0.000000e+00 1.069033e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 100 + CE_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 1.625442e-05 ; 0.398946 -1.625442e-05 0.000000e+00 1.282310e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 101 + CE_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 1.191675e-05 ; 0.388758 -1.191675e-05 3.988650e-04 1.445994e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 102 CE_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 4.797358e-06 ; 0.360371 -4.797358e-06 1.186648e-03 1.210144e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 78 103 + CE_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 7.406773e-06 ; 0.373654 -7.406773e-06 0.000000e+00 1.683155e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 104 + CE_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 2.357032e-06 ; 0.339649 -2.357032e-06 0.000000e+00 1.682997e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 78 105 + CE_GB_1_Protein_10 N_GB_1_Protein_14 1 0.000000e+00 4.483742e-06 ; 0.358347 -4.483742e-06 0.000000e+00 2.478612e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 106 + CE_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 1.220206e-05 ; 0.389526 -1.220206e-05 0.000000e+00 5.290507e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 107 + CE_GB_1_Protein_10 C_GB_1_Protein_14 1 0.000000e+00 7.411231e-06 ; 0.373672 -7.411231e-06 0.000000e+00 1.692290e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 108 + CE_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 2.325429e-06 ; 0.339267 -2.325429e-06 0.000000e+00 1.491842e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 78 109 + CE_GB_1_Protein_10 N_GB_1_Protein_15 1 0.000000e+00 3.790753e-06 ; 0.353368 -3.790753e-06 0.000000e+00 5.816600e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 110 + CE_GB_1_Protein_10 CA_GB_1_Protein_15 1 0.000000e+00 3.818460e-05 ; 0.428375 -3.818460e-05 0.000000e+00 2.134322e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 111 + CE_GB_1_Protein_10 CB_GB_1_Protein_15 1 0.000000e+00 1.826360e-05 ; 0.402840 -1.826360e-05 0.000000e+00 1.868500e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 112 + CE_GB_1_Protein_10 CG_GB_1_Protein_15 1 0.000000e+00 1.916504e-05 ; 0.404460 -1.916504e-05 0.000000e+00 2.927372e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 113 + CE_GB_1_Protein_10 CD_GB_1_Protein_15 1 0.000000e+00 7.918652e-06 ; 0.375740 -7.918652e-06 0.000000e+00 3.133330e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 114 + CE_GB_1_Protein_10 OE1_GB_1_Protein_15 1 0.000000e+00 1.936449e-06 ; 0.334131 -1.936449e-06 0.000000e+00 1.924535e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 78 115 + CE_GB_1_Protein_10 OE2_GB_1_Protein_15 1 0.000000e+00 1.942400e-06 ; 0.334217 -1.942400e-06 0.000000e+00 1.979267e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 78 116 + CE_GB_1_Protein_10 CA_GB_1_Protein_16 1 0.000000e+00 3.413667e-05 ; 0.424393 -3.413667e-05 0.000000e+00 8.023175e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 120 + CE_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 3.947141e-05 ; 0.429560 -3.947141e-05 0.000000e+00 2.912985e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 121 + CE_GB_1_Protein_10 OG1_GB_1_Protein_16 1 0.000000e+00 3.301476e-06 ; 0.349322 -3.301476e-06 0.000000e+00 1.913950e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 78 122 + CE_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 1.429783e-05 ; 0.394705 -1.429783e-05 0.000000e+00 2.922970e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 123 + CE_GB_1_Protein_10 CB_GB_1_Protein_17 1 0.000000e+00 3.718586e-05 ; 0.427430 -3.718586e-05 0.000000e+00 1.676570e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 128 + CE_GB_1_Protein_10 OG1_GB_1_Protein_17 1 0.000000e+00 2.872388e-06 ; 0.345292 -2.872388e-06 0.000000e+00 5.849700e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 78 129 + CE_GB_1_Protein_10 CG2_GB_1_Protein_17 1 0.000000e+00 1.360191e-05 ; 0.393067 -1.360191e-05 0.000000e+00 1.836885e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 130 + CE_GB_1_Protein_10 OE1_GB_1_Protein_19 1 0.000000e+00 1.689117e-06 ; 0.330348 -1.689117e-06 0.000000e+00 5.999450e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 78 145 CE_GB_1_Protein_10 CA_GB_1_Protein_38 1 5.849977e-03 7.604705e-05 ; 0.484903 1.125035e-01 1.816540e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 287 CE_GB_1_Protein_10 C_GB_1_Protein_38 1 3.612111e-03 2.380257e-05 ; 0.432989 1.370372e-01 4.054009e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 288 CE_GB_1_Protein_10 O_GB_1_Protein_38 1 7.534790e-04 9.401298e-07 ; 0.328110 1.509713e-01 6.395850e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 78 289 - CE_GB_1_Protein_10 N_GB_1_Protein_39 1 0.000000e+00 4.149727e-06 ; 0.356042 -4.149727e-06 1.699100e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 290 CE_GB_1_Protein_10 CA_GB_1_Protein_39 1 9.584981e-03 1.618111e-04 ; 0.506488 1.419431e-01 4.759934e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 291 - CE_GB_1_Protein_10 CB_GB_1_Protein_39 1 0.000000e+00 3.462579e-05 ; 0.424897 -3.462579e-05 2.319025e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 292 - CE_GB_1_Protein_10 CG2_GB_1_Protein_39 1 0.000000e+00 1.177964e-05 ; 0.388384 -1.177964e-05 3.847475e-04 1.373025e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 294 - CE_GB_1_Protein_10 C_GB_1_Protein_39 1 0.000000e+00 7.865989e-06 ; 0.375531 -7.865989e-06 7.124500e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 295 CE_GB_1_Protein_10 CA_GB_1_Protein_40 1 9.864425e-03 2.033905e-04 ; 0.523652 1.196060e-01 2.291798e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 298 CE_GB_1_Protein_10 CB_GB_1_Protein_40 1 4.912062e-03 4.390025e-05 ; 0.455548 1.374044e-01 4.103019e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 299 CE_GB_1_Protein_10 CG_GB_1_Protein_40 1 2.523638e-03 1.163354e-05 ; 0.407957 1.368618e-01 4.030808e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 78 300 CE_GB_1_Protein_10 OD1_GB_1_Protein_40 1 4.144400e-04 3.701111e-07 ; 0.310321 1.160196e-01 2.038032e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 78 301 CE_GB_1_Protein_10 OD2_GB_1_Protein_40 1 4.470362e-04 4.120704e-07 ; 0.311964 1.212422e-01 2.417844e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 78 302 - CE_GB_1_Protein_10 CG2_GB_1_Protein_55 1 0.000000e+00 1.231901e-05 ; 0.389835 -1.231901e-05 2.684200e-04 3.640400e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 78 424 - CE_GB_1_Protein_10 N_GB_1_Protein_56 1 0.000000e+00 4.769341e-06 ; 0.360195 -4.769341e-06 4.648750e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 78 427 CE_GB_1_Protein_10 CA_GB_1_Protein_56 1 6.348242e-03 4.606691e-05 ; 0.440003 2.187046e-01 5.867211e-01 2.000775e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 78 428 CE_GB_1_Protein_10 CB_GB_1_Protein_56 1 3.216533e-03 1.152397e-05 ; 0.391173 2.244470e-01 7.080038e-01 2.298175e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 429 CE_GB_1_Protein_10 CG_GB_1_Protein_56 1 3.318240e-03 1.237656e-05 ; 0.393806 2.224106e-01 6.623635e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 78 430 @@ -4354,9 +5280,47 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- NZ_GB_1_Protein_10 CB_GB_1_Protein_11 1 0.000000e+00 5.568687e-06 ; 0.364877 -5.568687e-06 8.855837e-03 1.288488e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 84 NZ_GB_1_Protein_10 OG1_GB_1_Protein_11 1 0.000000e+00 3.672088e-07 ; 0.290899 -3.672088e-07 4.569632e-03 7.178110e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 79 85 NZ_GB_1_Protein_10 CG2_GB_1_Protein_11 1 0.000000e+00 3.486998e-06 ; 0.350917 -3.486998e-06 8.754685e-03 8.098527e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 86 - NZ_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 6.524602e-06 ; 0.369726 -6.524602e-06 5.339000e-05 1.128164e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 102 - NZ_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 3.143601e-06 ; 0.347898 -3.143601e-06 2.556700e-04 9.834182e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 79 103 - NZ_GB_1_Protein_10 C_GB_1_Protein_37 1 0.000000e+00 4.345162e-06 ; 0.357410 -4.345162e-06 2.590000e-06 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 284 + NZ_GB_1_Protein_10 C_GB_1_Protein_11 1 0.000000e+00 1.851255e-06 ; 0.332881 -1.851255e-06 0.000000e+00 1.524655e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 87 + NZ_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 3.694413e-06 ; 0.352611 -3.694413e-06 0.000000e+00 3.108546e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 88 + NZ_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 1.767541e-06 ; 0.331600 -1.767541e-06 0.000000e+00 1.724615e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 79 89 + NZ_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 1.799396e-05 ; 0.402341 -1.799396e-05 0.000000e+00 2.059752e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 90 + NZ_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 9.269645e-06 ; 0.380705 -9.269645e-06 0.000000e+00 1.535138e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 91 + NZ_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 1.604138e-05 ; 0.398508 -1.604138e-05 0.000000e+00 3.090235e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 92 + NZ_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 8.790028e-06 ; 0.379023 -8.790028e-06 0.000000e+00 2.291246e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 93 + NZ_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 1.602123e-05 ; 0.398466 -1.602123e-05 0.000000e+00 3.114967e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 94 + NZ_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 3.224881e-06 ; 0.348639 -3.224881e-06 0.000000e+00 2.933032e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 95 + NZ_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 1.761157e-06 ; 0.331500 -1.761157e-06 0.000000e+00 5.341225e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 96 + NZ_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.692012e-06 ; 0.330395 -1.692012e-06 0.000000e+00 1.173192e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 79 97 + NZ_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 2.395252e-05 ; 0.412046 -2.395252e-05 0.000000e+00 5.939597e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 98 + NZ_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 8.183315e-06 ; 0.376771 -8.183315e-06 0.000000e+00 4.340637e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 99 + NZ_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 4.257957e-06 ; 0.356807 -4.257957e-06 0.000000e+00 7.132205e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 100 + NZ_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 5.050557e-06 ; 0.361919 -5.050557e-06 0.000000e+00 9.140315e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 101 + NZ_GB_1_Protein_10 CE_GB_1_Protein_13 1 0.000000e+00 4.755754e-06 ; 0.360110 -4.755754e-06 5.339000e-05 1.128164e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 102 + NZ_GB_1_Protein_10 NZ_GB_1_Protein_13 1 0.000000e+00 2.947059e-06 ; 0.346032 -2.947059e-06 2.556700e-04 9.834182e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 79 103 + NZ_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 2.930614e-06 ; 0.345870 -2.930614e-06 0.000000e+00 1.227352e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 104 + NZ_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 9.438788e-07 ; 0.314709 -9.438788e-07 0.000000e+00 1.363017e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 105 + NZ_GB_1_Protein_10 N_GB_1_Protein_14 1 0.000000e+00 1.819441e-06 ; 0.332400 -1.819441e-06 0.000000e+00 2.247330e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 79 106 + NZ_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 1.167870e-05 ; 0.388105 -1.167870e-05 0.000000e+00 5.129310e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 107 + NZ_GB_1_Protein_10 C_GB_1_Protein_14 1 0.000000e+00 2.894402e-06 ; 0.345512 -2.894402e-06 0.000000e+00 1.102580e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 108 + NZ_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 9.389458e-07 ; 0.314572 -9.389458e-07 0.000000e+00 1.301880e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 109 + NZ_GB_1_Protein_10 N_GB_1_Protein_15 1 0.000000e+00 1.559337e-06 ; 0.328154 -1.559337e-06 0.000000e+00 5.962800e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 79 110 + NZ_GB_1_Protein_10 CA_GB_1_Protein_15 1 0.000000e+00 1.616689e-05 ; 0.398767 -1.616689e-05 0.000000e+00 2.880352e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 111 + NZ_GB_1_Protein_10 CB_GB_1_Protein_15 1 0.000000e+00 7.675868e-06 ; 0.374766 -7.675868e-06 0.000000e+00 2.343602e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 112 + NZ_GB_1_Protein_10 CG_GB_1_Protein_15 1 0.000000e+00 7.927366e-06 ; 0.375775 -7.927366e-06 0.000000e+00 3.180862e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 113 + NZ_GB_1_Protein_10 CD_GB_1_Protein_15 1 0.000000e+00 3.148689e-06 ; 0.347945 -3.148689e-06 0.000000e+00 2.340745e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 114 + NZ_GB_1_Protein_10 OE1_GB_1_Protein_15 1 0.000000e+00 7.729273e-07 ; 0.309513 -7.729273e-07 0.000000e+00 1.509247e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 79 115 + NZ_GB_1_Protein_10 OE2_GB_1_Protein_15 1 0.000000e+00 7.529559e-07 ; 0.308838 -7.529559e-07 0.000000e+00 1.199722e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 79 116 + NZ_GB_1_Protein_10 O_GB_1_Protein_15 1 0.000000e+00 8.429292e-07 ; 0.311757 -8.429292e-07 0.000000e+00 5.328925e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 118 + NZ_GB_1_Protein_10 CA_GB_1_Protein_16 1 0.000000e+00 1.422579e-05 ; 0.394539 -1.422579e-05 0.000000e+00 9.173925e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 120 + NZ_GB_1_Protein_10 CB_GB_1_Protein_16 1 0.000000e+00 1.553019e-05 ; 0.397434 -1.553019e-05 0.000000e+00 1.979060e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 121 + NZ_GB_1_Protein_10 OG1_GB_1_Protein_16 1 0.000000e+00 1.330591e-06 ; 0.323845 -1.330591e-06 0.000000e+00 1.636550e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 79 122 + NZ_GB_1_Protein_10 CG2_GB_1_Protein_16 1 0.000000e+00 5.583918e-06 ; 0.364960 -5.583918e-06 0.000000e+00 1.855502e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 123 + NZ_GB_1_Protein_10 CA_GB_1_Protein_17 1 0.000000e+00 1.399229e-05 ; 0.393995 -1.399229e-05 0.000000e+00 7.994350e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 127 + NZ_GB_1_Protein_10 CB_GB_1_Protein_17 1 0.000000e+00 1.509192e-05 ; 0.396487 -1.509192e-05 0.000000e+00 1.528517e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 128 + NZ_GB_1_Protein_10 CG2_GB_1_Protein_17 1 0.000000e+00 5.558322e-06 ; 0.364820 -5.558322e-06 0.000000e+00 1.779782e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 130 + NZ_GB_1_Protein_10 CB_GB_1_Protein_18 1 0.000000e+00 1.437248e-05 ; 0.394876 -1.437248e-05 0.000000e+00 1.000242e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 135 + NZ_GB_1_Protein_10 CG2_GB_1_Protein_18 1 0.000000e+00 4.989850e-06 ; 0.361555 -4.989850e-06 0.000000e+00 7.054950e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 79 137 + NZ_GB_1_Protein_10 CD_GB_1_Protein_19 1 0.000000e+00 2.638980e-06 ; 0.342862 -2.638980e-06 0.000000e+00 5.176150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 144 NZ_GB_1_Protein_10 CA_GB_1_Protein_38 1 3.884835e-03 2.582079e-05 ; 0.433610 1.461220e-01 5.457402e-02 0.000000e+00 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 287 NZ_GB_1_Protein_10 C_GB_1_Protein_38 1 1.061586e-03 1.833507e-06 ; 0.346381 1.536624e-01 6.984567e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 288 NZ_GB_1_Protein_10 O_GB_1_Protein_38 1 1.301869e-04 2.629700e-08 ; 0.242227 1.611270e-01 8.916952e-02 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 79 289 @@ -4371,10 +5335,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- NZ_GB_1_Protein_10 CG_GB_1_Protein_40 1 4.535448e-04 3.621604e-07 ; 0.304588 1.419971e-01 4.768352e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 300 NZ_GB_1_Protein_10 OD1_GB_1_Protein_40 1 9.579922e-05 1.777269e-08 ; 0.238817 1.290954e-01 3.126272e-02 0.000000e+00 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 79 301 NZ_GB_1_Protein_10 OD2_GB_1_Protein_40 1 9.005096e-05 1.547489e-08 ; 0.235789 1.310054e-01 3.327889e-02 0.000000e+00 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 79 302 - NZ_GB_1_Protein_10 C_GB_1_Protein_40 1 0.000000e+00 2.780616e-06 ; 0.344359 -2.780616e-06 2.660000e-04 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 303 - NZ_GB_1_Protein_10 CA_GB_1_Protein_55 1 0.000000e+00 1.456406e-05 ; 0.395312 -1.456406e-05 1.870025e-04 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 421 - NZ_GB_1_Protein_10 CB_GB_1_Protein_55 1 0.000000e+00 1.382531e-05 ; 0.393601 -1.382531e-05 2.890375e-04 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 422 - NZ_GB_1_Protein_10 C_GB_1_Protein_55 1 0.000000e+00 2.895111e-06 ; 0.345519 -2.895111e-06 1.895275e-04 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 79 425 NZ_GB_1_Protein_10 CA_GB_1_Protein_56 1 3.027670e-03 1.043454e-05 ; 0.388652 2.196260e-01 6.046805e-01 1.997675e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 79 428 NZ_GB_1_Protein_10 CB_GB_1_Protein_56 1 1.664308e-03 3.088161e-06 ; 0.350545 2.242371e-01 7.031571e-01 1.956400e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 429 NZ_GB_1_Protein_10 CG_GB_1_Protein_56 1 1.087609e-03 1.347354e-06 ; 0.327719 2.194846e-01 6.018892e-01 5.132500e-06 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 79 430 @@ -4390,20 +5350,20 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- C_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 2.604399e-06 ; 0.342486 -2.604399e-06 9.998792e-01 9.899921e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 80 89 C_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 1.523401e-05 ; 0.396797 -1.523401e-05 9.953125e-01 9.249730e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 80 90 C_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 4.825504e-06 ; 0.360547 -4.825504e-06 2.061157e-03 2.385051e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 91 - C_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 1.759863e-05 ; 0.401596 -1.759863e-05 6.687250e-05 2.981957e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 80 92 - C_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 4.664838e-06 ; 0.359531 -4.664838e-06 3.465400e-04 1.005849e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 80 94 + C_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 1.433420e-05 ; 0.394788 -1.433420e-05 6.687250e-05 2.981957e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 80 92 + C_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 4.763529e-06 ; 0.360159 -4.763529e-06 0.000000e+00 3.714230e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 80 93 + C_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 4.493959e-06 ; 0.358415 -4.493959e-06 3.465400e-04 1.005849e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 80 94 C_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 3.977041e-06 ; 0.354783 -3.977041e-06 7.676031e-02 5.971780e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 80 95 C_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 4.454599e-06 ; 0.358152 -4.454599e-06 1.072718e-02 4.716185e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 80 96 - C_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.607832e-06 ; 0.328993 -1.607832e-06 2.144000e-05 7.165877e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 80 97 + C_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.007521e-06 ; 0.316425 -1.007521e-06 2.144000e-05 7.165877e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 80 97 C_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 7.021998e-06 ; 0.371996 -7.021998e-06 7.519750e-04 1.052571e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 80 98 C_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 2.674653e-06 ; 0.343246 -2.674653e-06 1.213895e-03 7.927105e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 99 C_GB_1_Protein_10 CG_GB_1_Protein_13 1 2.515951e-03 1.729719e-05 ; 0.436059 9.148902e-02 1.163308e-01 5.828762e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 100 C_GB_1_Protein_10 CD_GB_1_Protein_13 1 2.575569e-03 1.596559e-05 ; 0.428600 1.038727e-01 9.452109e-02 3.158130e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 101 C_GB_1_Protein_10 CE_GB_1_Protein_13 1 1.699116e-03 5.673553e-06 ; 0.386609 1.272128e-01 2.656887e-01 4.136155e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 102 C_GB_1_Protein_10 NZ_GB_1_Protein_13 1 8.932683e-04 1.479990e-06 ; 0.343990 1.347861e-01 3.181493e-01 3.865742e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 80 103 - C_GB_1_Protein_10 CG2_GB_1_Protein_39 1 0.000000e+00 6.668776e-06 ; 0.370400 -6.668776e-06 1.940000e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 80 294 - C_GB_1_Protein_10 CB_GB_1_Protein_56 1 0.000000e+00 7.089253e-06 ; 0.372292 -7.089253e-06 1.829275e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 429 - C_GB_1_Protein_10 CG_GB_1_Protein_56 1 0.000000e+00 1.116872e-05 ; 0.386664 -1.116872e-05 1.292500e-06 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 430 + C_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 8.997396e-07 ; 0.313456 -8.997396e-07 0.000000e+00 9.004875e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 80 105 + C_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 6.805399e-06 ; 0.371026 -6.805399e-06 0.000000e+00 8.110675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 80 107 C_GB_1_Protein_10 OE1_GB_1_Protein_56 1 1.195702e-03 2.953112e-06 ; 0.367657 1.210337e-01 2.401399e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 80 432 C_GB_1_Protein_10 OE2_GB_1_Protein_56 1 1.094241e-03 2.399794e-06 ; 0.360449 1.247361e-01 2.710683e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 80 433 O_GB_1_Protein_10 O_GB_1_Protein_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 81 @@ -4414,17 +5374,24 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_10 O_GB_1_Protein_11 1 0.000000e+00 9.561175e-06 ; 0.381689 -9.561175e-06 9.743663e-01 9.711234e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 81 88 O_GB_1_Protein_10 N_GB_1_Protein_12 1 0.000000e+00 4.555288e-06 ; 0.358820 -4.555288e-06 4.042821e-01 8.621010e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 81 89 O_GB_1_Protein_10 CA_GB_1_Protein_12 1 0.000000e+00 1.675541e-05 ; 0.399957 -1.675541e-05 2.119399e-01 7.086814e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 81 90 + O_GB_1_Protein_10 CB_GB_1_Protein_12 1 0.000000e+00 2.978915e-06 ; 0.346342 -2.978915e-06 0.000000e+00 2.545143e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 91 + O_GB_1_Protein_10 CG_GB_1_Protein_12 1 0.000000e+00 1.128723e-05 ; 0.387004 -1.128723e-05 0.000000e+00 3.516716e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 81 92 + O_GB_1_Protein_10 CD1_GB_1_Protein_12 1 0.000000e+00 4.152307e-06 ; 0.356061 -4.152307e-06 0.000000e+00 7.471711e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 81 93 + O_GB_1_Protein_10 CD2_GB_1_Protein_12 1 0.000000e+00 6.411351e-06 ; 0.369186 -6.411351e-06 0.000000e+00 1.619857e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 81 94 O_GB_1_Protein_10 C_GB_1_Protein_12 1 0.000000e+00 5.289806e-07 ; 0.299884 -5.289806e-07 1.377285e-03 4.699991e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 81 95 O_GB_1_Protein_10 O_GB_1_Protein_12 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.374569e-02 1.314224e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 81 96 - O_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.586894e-06 ; 0.328634 -1.586894e-06 7.750000e-08 1.165778e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 81 97 - O_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 6.487669e-06 ; 0.369551 -6.487669e-06 4.861000e-05 1.701168e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 81 98 + O_GB_1_Protein_10 N_GB_1_Protein_13 1 0.000000e+00 1.044915e-06 ; 0.317388 -1.044915e-06 7.750000e-08 1.165778e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 81 97 + O_GB_1_Protein_10 CA_GB_1_Protein_13 1 0.000000e+00 5.276543e-06 ; 0.363242 -5.276543e-06 4.861000e-05 1.701168e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 81 98 O_GB_1_Protein_10 CB_GB_1_Protein_13 1 0.000000e+00 2.340234e-06 ; 0.339447 -2.340234e-06 6.940500e-04 1.495190e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 99 O_GB_1_Protein_10 CG_GB_1_Protein_13 1 0.000000e+00 4.760340e-06 ; 0.360139 -4.760340e-06 4.599894e-02 1.262066e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 100 O_GB_1_Protein_10 CD_GB_1_Protein_13 1 0.000000e+00 1.513831e-06 ; 0.327346 -1.513831e-06 7.414780e-02 8.856317e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 101 O_GB_1_Protein_10 CE_GB_1_Protein_13 1 3.859895e-04 3.768380e-07 ; 0.314966 9.884080e-02 2.223006e-01 8.756867e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 102 O_GB_1_Protein_10 NZ_GB_1_Protein_13 1 1.566589e-04 5.652107e-08 ; 0.266814 1.085525e-01 2.577138e-01 7.388157e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 81 103 - O_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 105 - O_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 109 + O_GB_1_Protein_10 C_GB_1_Protein_13 1 0.000000e+00 9.427081e-07 ; 0.314677 -9.427081e-07 0.000000e+00 1.342767e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 81 104 + O_GB_1_Protein_10 O_GB_1_Protein_13 1 0.000000e+00 6.771742e-06 ; 0.370873 -6.771742e-06 0.000000e+00 9.002210e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 81 105 + O_GB_1_Protein_10 N_GB_1_Protein_14 1 0.000000e+00 5.421863e-07 ; 0.300501 -5.421863e-07 0.000000e+00 1.240602e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 81 106 + O_GB_1_Protein_10 CA_GB_1_Protein_14 1 0.000000e+00 2.293748e-06 ; 0.338880 -2.293748e-06 0.000000e+00 1.322012e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 81 107 + O_GB_1_Protein_10 O_GB_1_Protein_14 1 0.000000e+00 3.367265e-06 ; 0.349897 -3.367265e-06 0.000000e+00 1.173070e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 81 109 O_GB_1_Protein_10 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 115 O_GB_1_Protein_10 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 116 O_GB_1_Protein_10 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 118 @@ -4487,9 +5454,9 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- O_GB_1_Protein_10 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 412 O_GB_1_Protein_10 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 419 O_GB_1_Protein_10 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 81 426 - O_GB_1_Protein_10 OE1_GB_1_Protein_56 1 0.000000e+00 2.695946e-06 ; 0.343473 -2.695946e-06 1.961900e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 81 432 - O_GB_1_Protein_10 OE2_GB_1_Protein_56 1 0.000000e+00 2.433148e-06 ; 0.340550 -2.433148e-06 4.508825e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 81 433 - O_GB_1_Protein_10 O1_GB_1_Protein_56 1 0.000000e+00 4.387790e-06 ; 0.357701 -4.387790e-06 9.250000e-07 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 81 435 + O_GB_1_Protein_10 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 432 + O_GB_1_Protein_10 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 433 + O_GB_1_Protein_10 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 435 O_GB_1_Protein_10 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 81 436 N_GB_1_Protein_11 CA_GB_1_Protein_12 1 0.000000e+00 2.747163e-06 ; 0.344012 -2.747163e-06 9.999873e-01 9.999620e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 82 90 N_GB_1_Protein_11 CB_GB_1_Protein_12 1 0.000000e+00 4.279512e-06 ; 0.356957 -4.279512e-06 5.440897e-01 1.815510e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 91 @@ -4498,18 +5465,14 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- N_GB_1_Protein_11 CD2_GB_1_Protein_12 1 0.000000e+00 8.750309e-07 ; 0.312729 -8.750309e-07 4.502472e-03 2.171979e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 82 94 N_GB_1_Protein_11 C_GB_1_Protein_12 1 1.447989e-03 6.836020e-06 ; 0.409581 7.667737e-02 4.056517e-01 3.300032e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 82 95 N_GB_1_Protein_11 O_GB_1_Protein_12 1 0.000000e+00 6.566210e-07 ; 0.305335 -6.566210e-07 3.572165e-02 1.356541e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 82 96 - N_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 1.224778e-06 ; 0.321616 -1.224778e-06 1.223950e-04 2.637237e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 82 97 - N_GB_1_Protein_11 CA_GB_1_Protein_13 1 0.000000e+00 1.027005e-05 ; 0.383970 -1.027005e-05 1.012800e-04 1.561930e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 82 98 + N_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 1.074663e-06 ; 0.318131 -1.074663e-06 1.223950e-04 2.637237e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 82 97 + N_GB_1_Protein_11 CA_GB_1_Protein_13 1 0.000000e+00 8.784371e-06 ; 0.379003 -8.784371e-06 1.012800e-04 1.561930e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 82 98 + N_GB_1_Protein_11 CB_GB_1_Protein_13 1 0.000000e+00 3.838190e-06 ; 0.353734 -3.838190e-06 0.000000e+00 6.423375e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 99 N_GB_1_Protein_11 CG_GB_1_Protein_13 1 3.522522e-03 2.300636e-05 ; 0.432347 1.348340e-01 3.772044e-02 4.044450e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 100 N_GB_1_Protein_11 CD_GB_1_Protein_13 1 2.575816e-03 1.511033e-05 ; 0.424678 1.097731e-01 1.661287e-02 9.799250e-05 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 101 N_GB_1_Protein_11 CE_GB_1_Protein_13 1 2.989710e-03 1.426423e-05 ; 0.410302 1.566569e-01 8.593863e-02 5.104950e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 102 N_GB_1_Protein_11 NZ_GB_1_Protein_13 1 1.718425e-03 5.238553e-06 ; 0.380785 1.409256e-01 6.812726e-02 6.771375e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 82 103 - N_GB_1_Protein_11 O_GB_1_Protein_38 1 0.000000e+00 5.584252e-07 ; 0.301241 -5.584252e-07 1.301275e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 82 289 - N_GB_1_Protein_11 CA_GB_1_Protein_39 1 0.000000e+00 8.544149e-06 ; 0.378128 -8.544149e-06 1.710950e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 82 291 - N_GB_1_Protein_11 CB_GB_1_Protein_39 1 0.000000e+00 8.600699e-06 ; 0.378336 -8.600699e-06 1.615500e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 82 292 - N_GB_1_Protein_11 CG1_GB_1_Protein_39 1 0.000000e+00 3.057212e-06 ; 0.347091 -3.057212e-06 1.896075e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 82 293 N_GB_1_Protein_11 CG2_GB_1_Protein_39 1 2.842964e-03 1.575586e-05 ; 0.420673 1.282451e-01 3.040485e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 82 294 - N_GB_1_Protein_11 CG_GB_1_Protein_56 1 0.000000e+00 3.711573e-06 ; 0.352747 -3.711573e-06 4.248700e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 82 430 N_GB_1_Protein_11 OE1_GB_1_Protein_56 1 3.265183e-04 1.840845e-07 ; 0.287421 1.447898e-01 5.224612e-02 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 82 432 N_GB_1_Protein_11 OE2_GB_1_Protein_56 1 2.833429e-04 1.382924e-07 ; 0.280596 1.451331e-01 5.283638e-02 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 82 433 CA_GB_1_Protein_11 CB_GB_1_Protein_12 1 0.000000e+00 2.536259e-05 ; 0.414015 -2.536259e-05 1.000000e+00 9.999830e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 91 @@ -4525,9 +5488,23 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CA_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 1.297676e-05 ; 0.391529 -1.297676e-05 1.930043e-01 3.141099e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 101 CA_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 1.034045e-05 ; 0.384189 -1.034045e-05 2.268090e-01 3.153882e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 102 CA_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 1.089018e-05 ; 0.385851 -1.089018e-05 1.749092e-01 2.227955e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 83 103 + CA_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 8.010896e-06 ; 0.376103 -8.010896e-06 0.000000e+00 2.500360e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 83 104 + CA_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 3.087093e-06 ; 0.347373 -3.087093e-06 0.000000e+00 3.115529e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 83 105 + CA_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 4.342609e-06 ; 0.357393 -4.342609e-06 0.000000e+00 1.409866e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 83 106 + CA_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 2.169225e-05 ; 0.408657 -2.169225e-05 0.000000e+00 2.225896e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 107 + CA_GB_1_Protein_11 C_GB_1_Protein_14 1 0.000000e+00 1.510964e-05 ; 0.396526 -1.510964e-05 0.000000e+00 1.538187e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 83 108 + CA_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 5.175577e-06 ; 0.362657 -5.175577e-06 0.000000e+00 3.035810e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 83 109 + CA_GB_1_Protein_11 CA_GB_1_Protein_15 1 0.000000e+00 7.401892e-05 ; 0.452667 -7.401892e-05 0.000000e+00 1.234878e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 83 111 + CA_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 3.700490e-05 ; 0.427256 -3.700490e-05 0.000000e+00 1.604822e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 112 + CA_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 3.776786e-05 ; 0.427983 -3.776786e-05 0.000000e+00 1.929812e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 113 + CA_GB_1_Protein_11 CD_GB_1_Protein_15 1 0.000000e+00 1.510271e-05 ; 0.396510 -1.510271e-05 0.000000e+00 1.531915e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 83 114 + CA_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 3.688608e-06 ; 0.352564 -3.688608e-06 0.000000e+00 9.653650e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 83 115 + CA_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 3.608119e-06 ; 0.351917 -3.608119e-06 0.000000e+00 8.030575e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 83 116 + CA_GB_1_Protein_11 CB_GB_1_Protein_16 1 0.000000e+00 7.806858e-05 ; 0.454681 -7.806858e-05 0.000000e+00 1.985725e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 83 121 + CA_GB_1_Protein_11 OG1_GB_1_Protein_16 1 0.000000e+00 6.317185e-06 ; 0.368732 -6.317185e-06 0.000000e+00 9.977725e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 83 122 + CA_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 2.819992e-05 ; 0.417690 -2.819992e-05 0.000000e+00 1.941882e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 83 123 CA_GB_1_Protein_11 CA_GB_1_Protein_37 1 1.602415e-02 5.060984e-04 ; 0.562225 1.268396e-01 2.903829e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 83 279 CA_GB_1_Protein_11 CB_GB_1_Protein_37 1 8.481610e-03 1.450439e-04 ; 0.507579 1.239930e-01 2.645566e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 280 - CA_GB_1_Protein_11 ND2_GB_1_Protein_37 1 0.000000e+00 1.325209e-05 ; 0.392215 -1.325209e-05 4.052200e-04 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 83 283 CA_GB_1_Protein_11 C_GB_1_Protein_37 1 7.263081e-03 1.061349e-04 ; 0.494451 1.242578e-01 2.668586e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 83 284 CA_GB_1_Protein_11 O_GB_1_Protein_37 1 3.682300e-03 1.831748e-05 ; 0.413166 1.850600e-01 1.951282e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 83 285 CA_GB_1_Protein_11 CA_GB_1_Protein_38 1 1.122100e-02 2.332808e-04 ; 0.524374 1.349350e-01 3.784519e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 83 287 @@ -4545,11 +5522,37 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_11 CD2_GB_1_Protein_12 1 0.000000e+00 4.495891e-06 ; 0.358427 -4.495891e-06 2.118421e-01 8.534167e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 84 94 CB_GB_1_Protein_11 C_GB_1_Protein_12 1 0.000000e+00 4.469083e-05 ; 0.434028 -4.469083e-05 6.279283e-01 8.054441e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 95 CB_GB_1_Protein_11 O_GB_1_Protein_12 1 0.000000e+00 2.783038e-05 ; 0.417231 -2.783038e-05 7.598303e-03 3.913200e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 84 96 - CB_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 1.138418e-05 ; 0.387280 -1.138418e-05 1.906250e-05 1.835462e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 84 97 + CB_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 8.253210e-06 ; 0.377038 -8.253210e-06 1.906250e-05 1.835462e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 84 97 + CB_GB_1_Protein_11 CA_GB_1_Protein_13 1 0.000000e+00 6.793778e-05 ; 0.449444 -6.793778e-05 0.000000e+00 2.841010e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 98 + CB_GB_1_Protein_11 CB_GB_1_Protein_13 1 0.000000e+00 3.089126e-05 ; 0.420875 -3.089126e-05 0.000000e+00 1.351357e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 99 CB_GB_1_Protein_11 CG_GB_1_Protein_13 1 0.000000e+00 3.809198e-04 ; 0.518883 -3.809198e-04 5.734922e-03 1.187731e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 100 CB_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 2.906408e-04 ; 0.507317 -2.906408e-04 5.163877e-03 6.627807e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 101 CB_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 1.664981e-04 ; 0.484303 -1.664981e-04 2.402331e-02 7.312980e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 102 CB_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 2.609159e-04 ; 0.502777 -2.609159e-04 4.614182e-03 3.668458e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 84 103 + CB_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 1.112176e-05 ; 0.386528 -1.112176e-05 0.000000e+00 5.006602e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 104 + CB_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 9.539483e-06 ; 0.381616 -9.539483e-06 0.000000e+00 5.319186e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 84 105 + CB_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 7.190034e-06 ; 0.372730 -7.190034e-06 0.000000e+00 2.319084e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 84 106 + CB_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 4.656187e-05 ; 0.435514 -4.656187e-05 0.000000e+00 3.943168e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 107 + CB_GB_1_Protein_11 C_GB_1_Protein_14 1 0.000000e+00 7.550812e-06 ; 0.374254 -7.550812e-06 0.000000e+00 9.505862e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 108 + CB_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 2.942526e-06 ; 0.345987 -2.942526e-06 0.000000e+00 6.180240e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 84 109 + CB_GB_1_Protein_11 N_GB_1_Protein_15 1 0.000000e+00 8.498293e-06 ; 0.377959 -8.498293e-06 0.000000e+00 1.168265e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 84 110 + CB_GB_1_Protein_11 CA_GB_1_Protein_15 1 0.000000e+00 3.691603e-05 ; 0.427171 -3.691603e-05 0.000000e+00 6.461895e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 111 + CB_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 4.052138e-05 ; 0.430501 -4.052138e-05 0.000000e+00 3.754520e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 112 + CB_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 3.128168e-05 ; 0.421316 -3.128168e-05 0.000000e+00 5.315112e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 113 + CB_GB_1_Protein_11 CD_GB_1_Protein_15 1 0.000000e+00 1.691195e-05 ; 0.400267 -1.691195e-05 0.000000e+00 4.447890e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 114 + CB_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 4.156455e-06 ; 0.356090 -4.156455e-06 0.000000e+00 2.814355e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 84 115 + CB_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 4.223431e-06 ; 0.356565 -4.223431e-06 0.000000e+00 3.280220e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 84 116 + CB_GB_1_Protein_11 C_GB_1_Protein_15 1 0.000000e+00 1.408794e-05 ; 0.394219 -1.408794e-05 0.000000e+00 8.425400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 117 + CB_GB_1_Protein_11 O_GB_1_Protein_15 1 0.000000e+00 4.740526e-06 ; 0.360014 -4.740526e-06 0.000000e+00 1.356700e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 84 118 + CB_GB_1_Protein_11 CA_GB_1_Protein_16 1 0.000000e+00 8.029167e-05 ; 0.455746 -8.029167e-05 0.000000e+00 2.577310e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 120 + CB_GB_1_Protein_11 CB_GB_1_Protein_16 1 0.000000e+00 5.044269e-05 ; 0.438430 -5.044269e-05 0.000000e+00 6.442437e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 121 + CB_GB_1_Protein_11 OG1_GB_1_Protein_16 1 0.000000e+00 6.930244e-06 ; 0.371589 -6.930244e-06 0.000000e+00 2.269715e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 84 122 + CB_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 1.891081e-05 ; 0.404010 -1.891081e-05 0.000000e+00 6.246522e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 84 123 + CB_GB_1_Protein_11 CB_GB_1_Protein_17 1 0.000000e+00 7.722726e-05 ; 0.454270 -7.722726e-05 0.000000e+00 1.799125e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 128 + CB_GB_1_Protein_11 OG1_GB_1_Protein_17 1 0.000000e+00 6.546453e-06 ; 0.369829 -6.546453e-06 0.000000e+00 1.356807e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 84 129 + CB_GB_1_Protein_11 CG2_GB_1_Protein_17 1 0.000000e+00 2.801318e-05 ; 0.417459 -2.801318e-05 0.000000e+00 1.827895e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 84 130 + CB_GB_1_Protein_11 CB_GB_1_Protein_18 1 0.000000e+00 7.060462e-05 ; 0.450889 -7.060462e-05 0.000000e+00 8.273600e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 135 + CB_GB_1_Protein_11 CG2_GB_1_Protein_18 1 0.000000e+00 2.545081e-05 ; 0.414135 -2.545081e-05 0.000000e+00 7.970250e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 84 137 CB_GB_1_Protein_11 CA_GB_1_Protein_37 1 1.013412e-02 1.368548e-04 ; 0.487992 1.876084e-01 2.120972e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 279 CB_GB_1_Protein_11 CB_GB_1_Protein_37 1 7.385235e-03 7.411834e-05 ; 0.464437 1.839683e-01 1.882810e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 84 280 CB_GB_1_Protein_11 CG_GB_1_Protein_37 1 4.209002e-03 4.862167e-05 ; 0.475454 9.108953e-02 9.014442e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 281 @@ -4563,8 +5566,6 @@ OE2_GB_1_Protein_56 8 15.9994 0.0 A 0.000000e+00 1.724403e- CB_GB_1_Protein_11 CA_GB_1_Protein_39 1 1.307077e-02 2.294319e-04 ; 0.509791 1.861608e-01 2.022849e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 291 CB_GB_1_Protein_11 CB_GB_1_Protein_39 1 1.665390e-02 3.786429e-04 ; 0.532254 1.831226e-01 1.831420e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 84 292 CB_GB_1_Protein_11 CG2_GB_1_Protein_39 1 2.990436e-03 1.186712e-05 ; 0.397895 1.883926e-01 2.176099e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 84 294 - CB_GB_1_Protein_11 C_GB_1_Protein_39 1 0.000000e+00 1.680331e-05 ; 0.400052 -1.680331e-05 5.019250e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 84 295 - CB_GB_1_Protein_11 N_GB_1_Protein_40 1 0.000000e+00 1.235964e-05 ; 0.389942 -1.235964e-05 3.557500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 84 297 CB_GB_1_Protein_11 OE1_GB_1_Protein_56 1 5.661704e-04 8.287010e-07 ; 0.336957 9.670221e-02 1.083175e-02 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 84 432 CB_GB_1_Protein_11 OE2_GB_1_Protein_56 1 7.933449e-04 1.645030e-06 ; 0.357096 9.565116e-02 1.046556e-02 6.951500e-05 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 84 433 OG1_GB_1_Protein_11 O_GB_1_Protein_11 1 0.000000e+00 1.197234e-06 ; 0.321007 -1.197234e-06 5.508446e-01 7.591892e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 85 88 @@ -4576,11 +5577,32 @@ OG1_GB_1_Protein_11 CD1_GB_1_Protein_12 1 0.000000e+00 9.594168e-07 ; 0.3151 OG1_GB_1_Protein_11 CD2_GB_1_Protein_12 1 0.000000e+00 6.219262e-07 ; 0.303957 -6.219262e-07 3.787951e-02 1.930277e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 85 94 OG1_GB_1_Protein_11 C_GB_1_Protein_12 1 0.000000e+00 8.592285e-07 ; 0.312255 -8.592285e-07 1.817955e-03 9.572190e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 95 OG1_GB_1_Protein_11 O_GB_1_Protein_12 1 0.000000e+00 5.329742e-07 ; 0.300072 -5.329742e-07 1.752915e-03 7.160694e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 85 96 -OG1_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 4.032274e-06 ; 0.355191 -4.032274e-06 1.895825e-04 2.672490e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 102 -OG1_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 2.160057e-06 ; 0.337188 -2.160057e-06 1.892425e-04 1.436808e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 85 103 +OG1_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 1.120215e-06 ; 0.319233 -1.120215e-06 0.000000e+00 2.645534e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 85 97 +OG1_GB_1_Protein_11 CA_GB_1_Protein_13 1 0.000000e+00 5.580480e-06 ; 0.364941 -5.580480e-06 0.000000e+00 4.344693e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 98 +OG1_GB_1_Protein_11 CB_GB_1_Protein_13 1 0.000000e+00 2.694726e-06 ; 0.343460 -2.694726e-06 0.000000e+00 2.969987e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 99 +OG1_GB_1_Protein_11 CG_GB_1_Protein_13 1 0.000000e+00 4.905639e-06 ; 0.361042 -4.905639e-06 0.000000e+00 3.412568e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 100 +OG1_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 3.727352e-06 ; 0.352872 -3.727352e-06 0.000000e+00 2.142708e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 101 +OG1_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 3.713291e-06 ; 0.352760 -3.713291e-06 1.895825e-04 2.672490e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 102 +OG1_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 2.028986e-06 ; 0.335434 -2.028986e-06 1.892425e-04 1.436808e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 85 103 +OG1_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 1.140170e-06 ; 0.319704 -1.140170e-06 0.000000e+00 1.349127e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 104 +OG1_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 1.390201e-06 ; 0.325030 -1.390201e-06 0.000000e+00 2.093949e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 85 105 +OG1_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 1.817656e-06 ; 0.332373 -1.817656e-06 0.000000e+00 7.116032e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 85 106 +OG1_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 1.052940e-05 ; 0.384769 -1.052940e-05 0.000000e+00 1.452674e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 107 +OG1_GB_1_Protein_11 C_GB_1_Protein_14 1 0.000000e+00 1.390715e-06 ; 0.325040 -1.390715e-06 0.000000e+00 2.443115e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 108 +OG1_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 4.275049e-07 ; 0.294608 -4.275049e-07 0.000000e+00 1.776357e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 85 109 +OG1_GB_1_Protein_11 N_GB_1_Protein_15 1 0.000000e+00 7.032415e-07 ; 0.307085 -7.032415e-07 0.000000e+00 7.318750e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 85 110 +OG1_GB_1_Protein_11 CA_GB_1_Protein_15 1 0.000000e+00 6.696664e-06 ; 0.370528 -6.696664e-06 0.000000e+00 1.659490e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 111 +OG1_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 3.170539e-06 ; 0.348146 -3.170539e-06 0.000000e+00 1.333027e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 112 +OG1_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 3.357973e-06 ; 0.349816 -3.357973e-06 0.000000e+00 2.237240e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 113 +OG1_GB_1_Protein_11 CD_GB_1_Protein_15 1 0.000000e+00 1.335355e-06 ; 0.323941 -1.335355e-06 0.000000e+00 1.682875e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 114 +OG1_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 3.392363e-07 ; 0.288985 -3.392363e-07 0.000000e+00 1.486137e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 85 115 +OG1_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 3.437301e-07 ; 0.289302 -3.437301e-07 0.000000e+00 1.671372e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 85 116 +OG1_GB_1_Protein_11 CA_GB_1_Protein_16 1 0.000000e+00 6.006581e-06 ; 0.367186 -6.006581e-06 0.000000e+00 6.579450e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 120 +OG1_GB_1_Protein_11 CB_GB_1_Protein_16 1 0.000000e+00 6.847300e-06 ; 0.371216 -6.847300e-06 0.000000e+00 2.030857e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 121 +OG1_GB_1_Protein_11 OG1_GB_1_Protein_16 1 0.000000e+00 5.317167e-07 ; 0.300013 -5.317167e-07 0.000000e+00 7.232550e-04 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 85 122 +OG1_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 2.599654e-06 ; 0.342434 -2.599654e-06 0.000000e+00 3.169525e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 85 123 OG1_GB_1_Protein_11 CA_GB_1_Protein_37 1 3.848287e-03 2.021603e-05 ; 0.416938 1.831382e-01 1.832360e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 279 OG1_GB_1_Protein_11 CB_GB_1_Protein_37 1 1.653348e-03 4.049963e-06 ; 0.367154 1.687397e-01 1.143927e-01 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 85 280 -OG1_GB_1_Protein_11 ND2_GB_1_Protein_37 1 0.000000e+00 1.163784e-06 ; 0.320250 -1.163784e-06 3.936350e-04 0.000000e+00 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 85 283 OG1_GB_1_Protein_11 C_GB_1_Protein_37 1 9.932685e-04 1.325164e-06 ; 0.331793 1.861246e-01 2.020452e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 284 OG1_GB_1_Protein_11 O_GB_1_Protein_37 1 1.287898e-04 2.193505e-08 ; 0.235438 1.890446e-01 2.223023e-01 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 85 285 OG1_GB_1_Protein_11 N_GB_1_Protein_38 1 1.575498e-03 3.898198e-06 ; 0.367768 1.591886e-01 8.368935e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 85 286 @@ -4592,8 +5614,6 @@ OG1_GB_1_Protein_11 CA_GB_1_Protein_39 1 2.103093e-03 5.962628e-06 ; 0.3762 OG1_GB_1_Protein_11 CB_GB_1_Protein_39 1 3.293009e-03 1.468679e-05 ; 0.405716 1.845861e-01 1.921258e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 85 292 OG1_GB_1_Protein_11 CG1_GB_1_Protein_39 1 1.018140e-03 3.239902e-06 ; 0.383519 7.998774e-02 6.268667e-03 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 85 293 OG1_GB_1_Protein_11 CG2_GB_1_Protein_39 1 5.592309e-04 4.177505e-07 ; 0.301223 1.871567e-01 2.089852e-01 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 85 294 -OG1_GB_1_Protein_11 C_GB_1_Protein_39 1 0.000000e+00 1.268513e-06 ; 0.322558 -1.268513e-06 1.951700e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 85 295 -OG1_GB_1_Protein_11 N_GB_1_Protein_40 1 0.000000e+00 7.388813e-07 ; 0.308353 -7.388813e-07 1.892250e-04 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 85 297 OG1_GB_1_Protein_11 OE1_GB_1_Protein_56 1 7.056567e-05 1.768884e-08 ; 0.251102 7.037647e-02 4.577125e-03 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 85 432 CG2_GB_1_Protein_11 O_GB_1_Protein_11 1 0.000000e+00 2.244368e-06 ; 0.338266 -2.244368e-06 9.904502e-01 9.058329e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 88 CG2_GB_1_Protein_11 N_GB_1_Protein_12 1 0.000000e+00 4.157836e-06 ; 0.356100 -4.157836e-06 9.921259e-01 9.678191e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 89 @@ -4602,12 +5622,42 @@ CG2_GB_1_Protein_11 CB_GB_1_Protein_12 1 0.000000e+00 1.053256e-05 ; 0.3847 CG2_GB_1_Protein_11 CG_GB_1_Protein_12 1 0.000000e+00 1.162381e-05 ; 0.387953 -1.162381e-05 2.145109e-01 6.656175e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 92 CG2_GB_1_Protein_11 CD1_GB_1_Protein_12 1 0.000000e+00 1.110166e-05 ; 0.386470 -1.110166e-05 6.779202e-02 1.363768e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 93 CG2_GB_1_Protein_11 CD2_GB_1_Protein_12 1 0.000000e+00 1.028489e-05 ; 0.384017 -1.028489e-05 1.408711e-01 2.468804e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 94 -CG2_GB_1_Protein_11 C_GB_1_Protein_12 1 0.000000e+00 5.670554e-06 ; 0.365428 -5.670554e-06 2.700225e-04 2.335185e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 95 -CG2_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 1.839630e-05 ; 0.403083 -1.839630e-05 1.652075e-04 4.244880e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 102 +CG2_GB_1_Protein_11 C_GB_1_Protein_12 1 0.000000e+00 5.346331e-06 ; 0.363640 -5.346331e-06 2.700225e-04 2.335185e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 95 +CG2_GB_1_Protein_11 O_GB_1_Protein_12 1 0.000000e+00 3.038189e-06 ; 0.346911 -3.038189e-06 0.000000e+00 1.546037e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 96 +CG2_GB_1_Protein_11 N_GB_1_Protein_13 1 0.000000e+00 3.355410e-06 ; 0.349794 -3.355410e-06 0.000000e+00 6.313406e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 97 +CG2_GB_1_Protein_11 CA_GB_1_Protein_13 1 0.000000e+00 2.548370e-05 ; 0.414179 -2.548370e-05 0.000000e+00 1.193104e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 98 +CG2_GB_1_Protein_11 CB_GB_1_Protein_13 1 0.000000e+00 1.868489e-05 ; 0.403606 -1.868489e-05 0.000000e+00 6.490448e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 99 +CG2_GB_1_Protein_11 CG_GB_1_Protein_13 1 0.000000e+00 1.849798e-05 ; 0.403268 -1.849798e-05 0.000000e+00 6.183796e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 100 +CG2_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 1.587942e-05 ; 0.398171 -1.587942e-05 0.000000e+00 4.270282e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 101 +CG2_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 1.686998e-05 ; 0.400184 -1.686998e-05 1.652075e-04 4.244880e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 102 CG2_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 8.495630e-06 ; 0.377949 -8.495630e-06 7.594300e-04 2.605524e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 86 103 +CG2_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 4.352825e-06 ; 0.357463 -4.352825e-06 0.000000e+00 2.426461e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 104 +CG2_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 7.500304e-06 ; 0.374044 -7.500304e-06 0.000000e+00 2.804881e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 105 +CG2_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 2.757963e-06 ; 0.344125 -2.757963e-06 0.000000e+00 1.043731e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 106 +CG2_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 2.277209e-05 ; 0.410315 -2.277209e-05 0.000000e+00 2.212414e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 107 +CG2_GB_1_Protein_11 C_GB_1_Protein_14 1 0.000000e+00 4.213103e-06 ; 0.356492 -4.213103e-06 0.000000e+00 4.981325e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 108 +CG2_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 1.899109e-06 ; 0.333590 -1.899109e-06 0.000000e+00 3.450060e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 109 +CG2_GB_1_Protein_11 N_GB_1_Protein_15 1 0.000000e+00 3.067364e-06 ; 0.347187 -3.067364e-06 0.000000e+00 1.136315e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 110 +CG2_GB_1_Protein_11 CA_GB_1_Protein_15 1 0.000000e+00 1.084816e-05 ; 0.385727 -1.084816e-05 0.000000e+00 4.940857e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 111 +CG2_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 1.442715e-05 ; 0.395001 -1.442715e-05 0.000000e+00 3.186497e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 112 +CG2_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 1.477470e-05 ; 0.395786 -1.477470e-05 0.000000e+00 4.018512e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 113 +CG2_GB_1_Protein_11 CD_GB_1_Protein_15 1 0.000000e+00 5.972031e-06 ; 0.367009 -5.972031e-06 0.000000e+00 3.474312e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 114 +CG2_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 1.484874e-06 ; 0.326819 -1.484874e-06 0.000000e+00 2.477422e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 86 115 +CG2_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 1.476869e-06 ; 0.326672 -1.476869e-06 0.000000e+00 2.355280e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 86 116 +CG2_GB_1_Protein_11 C_GB_1_Protein_15 1 0.000000e+00 5.025194e-06 ; 0.361767 -5.025194e-06 0.000000e+00 7.444375e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 117 +CG2_GB_1_Protein_11 O_GB_1_Protein_15 1 0.000000e+00 1.734277e-06 ; 0.331075 -1.734277e-06 0.000000e+00 1.485350e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 118 +CG2_GB_1_Protein_11 CA_GB_1_Protein_16 1 0.000000e+00 2.833990e-05 ; 0.417862 -2.833990e-05 0.000000e+00 2.031962e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 120 +CG2_GB_1_Protein_11 CB_GB_1_Protein_16 1 0.000000e+00 3.074050e-05 ; 0.420703 -3.074050e-05 0.000000e+00 4.422195e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 121 +CG2_GB_1_Protein_11 OG1_GB_1_Protein_16 1 0.000000e+00 2.415063e-06 ; 0.340338 -2.415063e-06 0.000000e+00 1.600257e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 86 122 +CG2_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 1.112440e-05 ; 0.386536 -1.112440e-05 0.000000e+00 4.395317e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 123 +CG2_GB_1_Protein_11 CA_GB_1_Protein_17 1 0.000000e+00 2.456946e-05 ; 0.412920 -2.456946e-05 0.000000e+00 5.990750e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 127 +CG2_GB_1_Protein_11 CB_GB_1_Protein_17 1 0.000000e+00 2.674568e-05 ; 0.415851 -2.674568e-05 0.000000e+00 1.212377e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 128 +CG2_GB_1_Protein_11 OG1_GB_1_Protein_17 1 0.000000e+00 2.225946e-06 ; 0.338033 -2.225946e-06 0.000000e+00 7.945250e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 86 129 +CG2_GB_1_Protein_11 CG2_GB_1_Protein_17 1 0.000000e+00 9.930780e-06 ; 0.382897 -9.930780e-06 0.000000e+00 1.510947e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 130 +CG2_GB_1_Protein_11 CB_GB_1_Protein_18 1 0.000000e+00 2.614925e-05 ; 0.415070 -2.614925e-05 0.000000e+00 9.993800e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 135 +CG2_GB_1_Protein_11 CG2_GB_1_Protein_18 1 0.000000e+00 9.673214e-06 ; 0.382059 -9.673214e-06 0.000000e+00 1.200000e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 137 CG2_GB_1_Protein_11 CA_GB_1_Protein_37 1 7.888907e-03 1.080512e-04 ; 0.489143 1.439938e-01 5.090301e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 279 CG2_GB_1_Protein_11 CB_GB_1_Protein_37 1 2.964346e-03 2.337769e-05 ; 0.446148 9.397152e-02 9.905895e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 86 280 -CG2_GB_1_Protein_11 ND2_GB_1_Protein_37 1 0.000000e+00 4.928970e-06 ; 0.361185 -4.928970e-06 3.277475e-04 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 86 283 CG2_GB_1_Protein_11 C_GB_1_Protein_37 1 3.928823e-03 2.219038e-05 ; 0.422004 1.739002e-01 1.354355e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 86 284 CG2_GB_1_Protein_11 O_GB_1_Protein_37 1 7.939197e-04 8.442834e-07 ; 0.319486 1.866401e-01 2.054823e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 285 CG2_GB_1_Protein_11 N_GB_1_Protein_38 1 2.491871e-03 1.586777e-05 ; 0.430525 9.783072e-02 1.123920e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 286 @@ -4616,7 +5666,6 @@ CG2_GB_1_Protein_11 C_GB_1_Protein_38 1 2.776574e-03 1.080233e-05 ; 0.3965 CG2_GB_1_Protein_11 O_GB_1_Protein_38 1 9.031375e-04 1.171531e-06 ; 0.330243 1.740579e-01 1.361362e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 86 289 CG2_GB_1_Protein_11 N_GB_1_Protein_39 1 1.754146e-03 9.395056e-06 ; 0.418285 8.187896e-02 6.668845e-03 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 86 290 CG2_GB_1_Protein_11 CA_GB_1_Protein_39 1 8.814546e-03 1.277254e-04 ; 0.493757 1.520767e-01 6.631413e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 86 291 -CG2_GB_1_Protein_11 CG1_GB_1_Protein_39 1 0.000000e+00 8.972539e-06 ; 0.379673 -8.972539e-06 3.266150e-04 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 293 CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.350202 1.215851e-01 2.445119e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 86 294 C_GB_1_Protein_11 CG_GB_1_Protein_12 1 0.000000e+00 1.503439e-05 ; 0.396361 -1.503439e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 87 92 C_GB_1_Protein_11 CD1_GB_1_Protein_12 1 0.000000e+00 1.294069e-05 ; 0.391438 -1.294069e-05 4.659661e-01 4.402813e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 87 93 @@ -4629,16 +5678,17 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 C_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 1.590611e-06 ; 0.328698 -1.590611e-06 1.537830e-01 2.838960e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 101 C_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 2.538826e-06 ; 0.341759 -2.538826e-06 1.318590e-01 1.650551e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 102 C_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 2.044025e-06 ; 0.335640 -2.044025e-06 5.477986e-02 1.302249e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 87 103 + C_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 1.739032e-06 ; 0.331151 -1.739032e-06 0.000000e+00 3.613604e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 87 104 + C_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 6.191522e-07 ; 0.303843 -6.191522e-07 0.000000e+00 2.586857e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 87 105 + C_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 1.032435e-06 ; 0.317070 -1.032435e-06 0.000000e+00 1.338871e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 87 106 + C_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 3.645823e-06 ; 0.352222 -3.645823e-06 0.000000e+00 1.193421e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 107 + C_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 8.858531e-07 ; 0.313050 -8.858531e-07 0.000000e+00 7.914050e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 87 109 + C_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 6.398353e-06 ; 0.369124 -6.398353e-06 0.000000e+00 4.948200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 112 + C_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 6.787906e-06 ; 0.370947 -6.787906e-06 0.000000e+00 7.940250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 113 + C_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 5.051311e-06 ; 0.361924 -5.051311e-06 0.000000e+00 7.767525e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 87 123 C_GB_1_Protein_11 CB_GB_1_Protein_37 1 2.020626e-03 1.069431e-05 ; 0.417456 9.544627e-02 1.039563e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 87 280 - C_GB_1_Protein_11 OD1_GB_1_Protein_37 1 0.000000e+00 9.684718e-07 ; 0.315385 -9.684718e-07 1.227300e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 87 282 - C_GB_1_Protein_11 C_GB_1_Protein_37 1 0.000000e+00 2.646378e-06 ; 0.342942 -2.646378e-06 3.972450e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 87 284 C_GB_1_Protein_11 O_GB_1_Protein_37 1 1.384766e-03 3.673587e-06 ; 0.372065 1.304976e-01 3.273052e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 87 285 - C_GB_1_Protein_11 CA_GB_1_Protein_39 1 0.000000e+00 1.485646e-05 ; 0.395968 -1.485646e-05 1.580400e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 87 291 - C_GB_1_Protein_11 CG1_GB_1_Protein_39 1 0.000000e+00 5.240272e-06 ; 0.363033 -5.240272e-06 1.982400e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 87 293 C_GB_1_Protein_11 CG2_GB_1_Protein_39 1 3.860734e-03 2.536061e-05 ; 0.432761 1.469333e-01 5.604213e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 87 294 - C_GB_1_Protein_11 CD_GB_1_Protein_56 1 0.000000e+00 2.896387e-06 ; 0.345532 -2.896387e-06 1.895675e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 87 431 - C_GB_1_Protein_11 OE1_GB_1_Protein_56 1 0.000000e+00 8.068560e-07 ; 0.310623 -8.068560e-07 9.435500e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 87 432 - C_GB_1_Protein_11 OE2_GB_1_Protein_56 1 0.000000e+00 7.462246e-07 ; 0.308607 -7.462246e-07 1.893400e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 87 433 O_GB_1_Protein_11 O_GB_1_Protein_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 88 O_GB_1_Protein_11 CB_GB_1_Protein_12 1 0.000000e+00 3.382098e-06 ; 0.350025 -3.382098e-06 9.999929e-01 9.999014e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 91 O_GB_1_Protein_11 CG_GB_1_Protein_12 1 0.000000e+00 4.272676e-06 ; 0.356910 -4.272676e-06 7.673754e-01 8.714674e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 88 92 @@ -4653,12 +5703,21 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 O_GB_1_Protein_11 CD_GB_1_Protein_13 1 0.000000e+00 6.256691e-07 ; 0.304109 -6.256691e-07 1.328951e-01 6.229273e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 101 O_GB_1_Protein_11 CE_GB_1_Protein_13 1 0.000000e+00 1.132368e-06 ; 0.319521 -1.132368e-06 9.575460e-02 4.168894e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 102 O_GB_1_Protein_11 NZ_GB_1_Protein_13 1 0.000000e+00 1.985741e-07 ; 0.276372 -1.985741e-07 3.081893e-02 2.805102e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 88 103 - O_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 7.154791e-07 ; 0.307527 -7.154791e-07 8.496500e-05 2.436107e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 88 104 + O_GB_1_Protein_11 C_GB_1_Protein_13 1 0.000000e+00 5.344018e-07 ; 0.300139 -5.344018e-07 8.496500e-05 2.436107e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 88 104 O_GB_1_Protein_11 O_GB_1_Protein_13 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.513235e-03 7.950887e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 88 105 - O_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 109 - O_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 88 115 - O_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 88 116 - O_GB_1_Protein_11 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 118 + O_GB_1_Protein_11 N_GB_1_Protein_14 1 0.000000e+00 5.399964e-07 ; 0.300400 -5.399964e-07 0.000000e+00 1.235521e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 88 106 + O_GB_1_Protein_11 CA_GB_1_Protein_14 1 0.000000e+00 2.040304e-06 ; 0.335589 -2.040304e-06 0.000000e+00 1.168639e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 107 + O_GB_1_Protein_11 C_GB_1_Protein_14 1 0.000000e+00 9.255180e-07 ; 0.314195 -9.255180e-07 0.000000e+00 1.144407e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 88 108 + O_GB_1_Protein_11 O_GB_1_Protein_14 1 0.000000e+00 8.043854e-06 ; 0.376232 -8.043854e-06 0.000000e+00 6.575907e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 88 109 + O_GB_1_Protein_11 CA_GB_1_Protein_15 1 0.000000e+00 4.353872e-06 ; 0.357470 -4.353872e-06 0.000000e+00 6.631400e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 88 111 + O_GB_1_Protein_11 CB_GB_1_Protein_15 1 0.000000e+00 2.167582e-06 ; 0.337286 -2.167582e-06 0.000000e+00 8.169675e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 112 + O_GB_1_Protein_11 CG_GB_1_Protein_15 1 0.000000e+00 2.267289e-06 ; 0.338552 -2.267289e-06 0.000000e+00 1.195082e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 88 113 + O_GB_1_Protein_11 CD_GB_1_Protein_15 1 0.000000e+00 8.504129e-07 ; 0.311987 -8.504129e-07 0.000000e+00 5.692175e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 88 114 + O_GB_1_Protein_11 OE1_GB_1_Protein_15 1 0.000000e+00 2.973418e-06 ; 0.346288 -2.973418e-06 0.000000e+00 2.569700e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 88 115 + O_GB_1_Protein_11 OE2_GB_1_Protein_15 1 0.000000e+00 2.977979e-06 ; 0.346333 -2.977979e-06 0.000000e+00 2.607087e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 88 116 + O_GB_1_Protein_11 O_GB_1_Protein_15 1 0.000000e+00 3.105588e-06 ; 0.347546 -3.105588e-06 0.000000e+00 5.998375e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 88 118 + O_GB_1_Protein_11 CB_GB_1_Protein_16 1 0.000000e+00 4.580260e-06 ; 0.358983 -4.580260e-06 0.000000e+00 1.008385e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 88 121 + O_GB_1_Protein_11 CG2_GB_1_Protein_16 1 0.000000e+00 1.755446e-06 ; 0.331410 -1.755446e-06 0.000000e+00 1.655137e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 88 123 O_GB_1_Protein_11 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 125 O_GB_1_Protein_11 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 132 O_GB_1_Protein_11 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 139 @@ -4691,11 +5750,8 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 O_GB_1_Protein_11 OD2_GB_1_Protein_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 88 275 O_GB_1_Protein_11 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 277 O_GB_1_Protein_11 OD1_GB_1_Protein_37 1 1.419866e-03 5.767455e-06 ; 0.399444 8.738769e-02 7.986073e-03 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 88 282 - O_GB_1_Protein_11 C_GB_1_Protein_37 1 0.000000e+00 1.081398e-06 ; 0.318297 -1.081398e-06 4.294500e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 88 284 O_GB_1_Protein_11 O_GB_1_Protein_37 1 1.604034e-03 4.329536e-06 ; 0.373140 1.485682e-01 5.912178e-02 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 88 285 O_GB_1_Protein_11 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 289 - O_GB_1_Protein_11 CG1_GB_1_Protein_39 1 0.000000e+00 1.684069e-06 ; 0.330266 -1.684069e-06 1.822425e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 88 293 - O_GB_1_Protein_11 CG2_GB_1_Protein_39 1 0.000000e+00 1.738725e-06 ; 0.331146 -1.738725e-06 1.378125e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 88 294 O_GB_1_Protein_11 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 88 296 O_GB_1_Protein_11 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 88 301 O_GB_1_Protein_11 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 88 302 @@ -4733,19 +5789,19 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 N_GB_1_Protein_12 CD_GB_1_Protein_13 1 1.410894e-03 6.095150e-06 ; 0.403566 8.164772e-02 6.203768e-02 4.289320e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 101 N_GB_1_Protein_12 CE_GB_1_Protein_13 1 1.754096e-03 9.156741e-06 ; 0.416500 8.400513e-02 2.641832e-02 1.690977e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 102 N_GB_1_Protein_12 NZ_GB_1_Protein_13 1 0.000000e+00 9.524774e-06 ; 0.381567 -9.524774e-06 4.713757e-03 2.594457e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 89 103 - N_GB_1_Protein_12 CA_GB_1_Protein_37 1 0.000000e+00 8.349184e-06 ; 0.377402 -8.349184e-06 2.085400e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 89 279 + N_GB_1_Protein_12 C_GB_1_Protein_13 1 0.000000e+00 1.030469e-06 ; 0.317020 -1.030469e-06 0.000000e+00 4.554155e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 89 104 + N_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 3.112065e-07 ; 0.286916 -3.112065e-07 0.000000e+00 1.639428e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 89 105 + N_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 5.116687e-07 ; 0.299054 -5.116687e-07 0.000000e+00 1.442411e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 89 106 + N_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 4.598393e-06 ; 0.359101 -4.598393e-06 0.000000e+00 3.150375e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 107 + N_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 5.360183e-07 ; 0.300214 -5.360183e-07 0.000000e+00 1.123865e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 89 109 + N_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 4.041040e-06 ; 0.355256 -4.041040e-06 0.000000e+00 9.818400e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 112 + N_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 4.071120e-06 ; 0.355475 -4.071120e-06 0.000000e+00 1.045602e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 113 + N_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 1.571582e-06 ; 0.328368 -1.571582e-06 0.000000e+00 6.323500e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 89 114 + N_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 2.751516e-06 ; 0.344057 -2.751516e-06 0.000000e+00 4.687650e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 89 123 N_GB_1_Protein_12 CB_GB_1_Protein_37 1 2.333373e-03 1.518314e-05 ; 0.432079 8.964927e-02 8.599472e-03 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 89 280 - N_GB_1_Protein_12 CG_GB_1_Protein_37 1 0.000000e+00 2.352039e-06 ; 0.339589 -2.352039e-06 6.192500e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 89 281 - N_GB_1_Protein_12 OD1_GB_1_Protein_37 1 0.000000e+00 8.181777e-07 ; 0.310983 -8.181777e-07 2.027500e-06 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 89 282 - N_GB_1_Protein_12 ND2_GB_1_Protein_37 1 0.000000e+00 1.612645e-06 ; 0.329075 -1.612645e-06 2.675775e-04 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 89 283 - N_GB_1_Protein_12 C_GB_1_Protein_37 1 0.000000e+00 1.734431e-06 ; 0.331078 -1.734431e-06 1.443575e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 89 284 N_GB_1_Protein_12 O_GB_1_Protein_37 1 6.977772e-04 1.307747e-06 ; 0.351130 9.307860e-02 9.620657e-03 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 89 285 - N_GB_1_Protein_12 CA_GB_1_Protein_39 1 0.000000e+00 8.822293e-06 ; 0.379139 -8.822293e-06 1.290075e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 89 291 N_GB_1_Protein_12 CB_GB_1_Protein_39 1 3.690163e-03 3.966989e-05 ; 0.469789 8.581636e-02 7.585840e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 89 292 N_GB_1_Protein_12 CG2_GB_1_Protein_39 1 2.134120e-03 6.220711e-06 ; 0.377952 1.830364e-01 1.826265e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 89 294 - N_GB_1_Protein_12 CD_GB_1_Protein_56 1 0.000000e+00 1.681067e-06 ; 0.330216 -1.681067e-06 1.894975e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 89 431 - N_GB_1_Protein_12 OE1_GB_1_Protein_56 1 0.000000e+00 4.330272e-07 ; 0.294924 -4.330272e-07 1.895800e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 89 432 - N_GB_1_Protein_12 OE2_GB_1_Protein_56 1 0.000000e+00 3.984828e-07 ; 0.292887 -3.984828e-07 3.756025e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 89 433 CA_GB_1_Protein_12 CB_GB_1_Protein_13 1 0.000000e+00 3.524488e-05 ; 0.425525 -3.524488e-05 9.999926e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 99 CA_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 1.922884e-05 ; 0.404572 -1.922884e-05 8.040849e-01 8.496415e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 100 CA_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 1.341001e-05 ; 0.392602 -1.341001e-05 4.026922e-01 2.837235e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 101 @@ -4755,7 +5811,23 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CA_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 5.326447e-06 ; 0.363527 -5.326447e-06 8.163297e-01 6.243865e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 90 105 CA_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 1.337134e-05 ; 0.392507 -1.337134e-05 4.341805e-01 4.929027e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 90 106 CA_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 4.764648e-05 ; 0.436351 -4.764648e-05 2.107639e-01 2.543134e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 107 - CA_GB_1_Protein_12 OH_GB_1_Protein_33 1 0.000000e+00 6.806556e-06 ; 0.371031 -6.806556e-06 1.089025e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 90 254 + CA_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 7.067109e-06 ; 0.372195 -7.067109e-06 0.000000e+00 1.525081e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 90 108 + CA_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 3.040619e-06 ; 0.346934 -3.040619e-06 0.000000e+00 3.987359e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 90 109 + CA_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 9.317831e-06 ; 0.380870 -9.317831e-06 0.000000e+00 2.684367e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 90 110 + CA_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 3.690515e-05 ; 0.427160 -3.690515e-05 0.000000e+00 1.453484e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 111 + CA_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 2.208530e-05 ; 0.409269 -2.208530e-05 0.000000e+00 1.930862e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 112 + CA_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 2.269127e-05 ; 0.410193 -2.269127e-05 0.000000e+00 1.835971e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 113 + CA_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 7.163187e-06 ; 0.372614 -7.163187e-06 0.000000e+00 7.368805e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 90 114 + CA_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 1.657200e-06 ; 0.329823 -1.657200e-06 0.000000e+00 4.693632e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 90 115 + CA_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 3.985495e-06 ; 0.354846 -3.985495e-06 0.000000e+00 1.903592e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 90 116 + CA_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 1.366490e-05 ; 0.393218 -1.366490e-05 0.000000e+00 6.566775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 90 117 + CA_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 5.085152e-06 ; 0.362125 -5.085152e-06 0.000000e+00 2.567857e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 90 118 + CA_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 7.639448e-05 ; 0.453860 -7.639448e-05 0.000000e+00 1.631692e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 120 + CA_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 2.914675e-05 ; 0.418841 -2.914675e-05 0.000000e+00 5.687462e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 121 + CA_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 6.913862e-06 ; 0.371515 -6.913862e-06 0.000000e+00 2.220412e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 90 122 + CA_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 1.182675e-05 ; 0.388513 -1.182675e-05 0.000000e+00 6.644505e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 90 123 + CA_GB_1_Protein_12 CB_GB_1_Protein_17 1 0.000000e+00 7.330967e-05 ; 0.452304 -7.330967e-05 0.000000e+00 1.136302e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 128 + CA_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 2.832337e-05 ; 0.417842 -2.832337e-05 0.000000e+00 2.021112e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 90 130 CA_GB_1_Protein_12 CA_GB_1_Protein_37 1 1.684530e-02 4.562553e-04 ; 0.548010 1.554855e-01 7.413899e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 279 CA_GB_1_Protein_12 CB_GB_1_Protein_37 1 1.172723e-02 1.767745e-04 ; 0.497016 1.944963e-01 2.657153e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 280 CA_GB_1_Protein_12 CG_GB_1_Protein_37 1 6.498913e-03 7.732772e-05 ; 0.477803 1.365483e-01 3.989669e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 90 281 @@ -4766,22 +5838,35 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CA_GB_1_Protein_12 CB_GB_1_Protein_39 1 2.066230e-02 5.757464e-04 ; 0.550607 1.853813e-01 1.971907e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 292 CA_GB_1_Protein_12 CG1_GB_1_Protein_39 1 5.420722e-03 6.529735e-05 ; 0.478784 1.125016e-01 1.816429e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 90 293 CA_GB_1_Protein_12 CG2_GB_1_Protein_39 1 6.821879e-03 5.253748e-05 ; 0.444387 2.214516e-01 6.419009e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 90 294 - CA_GB_1_Protein_12 CA_GB_1_Protein_56 1 0.000000e+00 1.062069e-04 ; 0.466494 -1.062069e-04 3.887500e-06 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 90 428 - CA_GB_1_Protein_12 CB_GB_1_Protein_56 1 0.000000e+00 3.401861e-05 ; 0.424271 -3.401861e-05 2.685600e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 429 - CA_GB_1_Protein_12 CG_GB_1_Protein_56 1 0.000000e+00 3.314506e-05 ; 0.423352 -3.314506e-05 3.316950e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 90 430 - CA_GB_1_Protein_12 OE1_GB_1_Protein_56 1 0.000000e+00 3.793110e-06 ; 0.353386 -3.793110e-06 1.708075e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 90 432 CB_GB_1_Protein_12 CA_GB_1_Protein_13 1 0.000000e+00 3.209079e-05 ; 0.422213 -3.209079e-05 9.999965e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 98 CB_GB_1_Protein_12 CB_GB_1_Protein_13 1 0.000000e+00 6.616265e-05 ; 0.448454 -6.616265e-05 1.823651e-01 5.117263e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 99 CB_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 1.408804e-04 ; 0.477607 -1.408804e-04 2.804532e-02 1.530376e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 100 CB_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 8.919560e-06 ; 0.379486 -8.919560e-06 2.030745e-03 3.077993e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 101 + CB_GB_1_Protein_12 CE_GB_1_Protein_13 1 0.000000e+00 1.428766e-05 ; 0.394681 -1.428766e-05 0.000000e+00 1.601054e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 102 + CB_GB_1_Protein_12 NZ_GB_1_Protein_13 1 0.000000e+00 5.497530e-06 ; 0.364486 -5.497530e-06 0.000000e+00 1.174040e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 91 103 CB_GB_1_Protein_12 C_GB_1_Protein_13 1 0.000000e+00 7.179243e-06 ; 0.372683 -7.179243e-06 7.119417e-01 5.401289e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 104 CB_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 4.172724e-06 ; 0.356206 -4.172724e-06 1.288484e-01 1.831463e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 91 105 CB_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 9.490912e-06 ; 0.381454 -9.490912e-06 1.370490e-01 1.401706e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 91 106 CB_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 3.090447e-05 ; 0.420890 -3.090447e-05 9.780612e-02 9.653236e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 107 - CB_GB_1_Protein_12 CD2_GB_1_Protein_33 1 0.000000e+00 8.031517e-06 ; 0.376184 -8.031517e-06 5.827500e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 250 - CB_GB_1_Protein_12 CE1_GB_1_Protein_33 1 0.000000e+00 6.448694e-06 ; 0.369365 -6.448694e-06 3.981125e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 251 - CB_GB_1_Protein_12 CB_GB_1_Protein_34 1 0.000000e+00 1.454429e-05 ; 0.395267 -1.454429e-05 6.077500e-05 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 91 259 - CB_GB_1_Protein_12 N_GB_1_Protein_37 1 0.000000e+00 4.610915e-06 ; 0.359183 -4.610915e-06 6.475250e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 91 278 + CB_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 4.088556e-06 ; 0.355602 -4.088556e-06 0.000000e+00 1.936109e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 108 + CB_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 3.003246e-06 ; 0.346577 -3.003246e-06 0.000000e+00 3.818317e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 91 109 + CB_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 4.523578e-06 ; 0.358611 -4.523578e-06 0.000000e+00 2.694002e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 91 110 + CB_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 1.948000e-05 ; 0.405010 -1.948000e-05 0.000000e+00 1.507330e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 111 + CB_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 1.263267e-05 ; 0.390653 -1.263267e-05 0.000000e+00 1.994484e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 112 + CB_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 1.416548e-05 ; 0.394399 -1.416548e-05 0.000000e+00 1.789796e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 113 + CB_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 5.877846e-06 ; 0.366523 -5.877846e-06 0.000000e+00 1.175733e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 114 + CB_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 2.802832e-06 ; 0.344588 -2.802832e-06 0.000000e+00 9.439310e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 91 115 + CB_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 1.359424e-06 ; 0.324424 -1.359424e-06 0.000000e+00 6.717892e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 91 116 + CB_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 7.535542e-06 ; 0.374191 -7.535542e-06 0.000000e+00 1.967960e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 117 + CB_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 2.554002e-06 ; 0.341928 -2.554002e-06 0.000000e+00 3.567945e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 91 118 + CB_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 4.116819e-05 ; 0.431069 -4.116819e-05 0.000000e+00 4.389850e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 120 + CB_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 2.167573e-05 ; 0.408631 -2.167573e-05 0.000000e+00 1.214289e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 121 + CB_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 3.140373e-06 ; 0.347869 -3.140373e-06 0.000000e+00 5.818242e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 91 122 + CB_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 9.758376e-06 ; 0.382339 -9.758376e-06 0.000000e+00 1.136726e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 91 123 + CB_GB_1_Protein_12 CA_GB_1_Protein_17 1 0.000000e+00 3.559996e-05 ; 0.425880 -3.559996e-05 0.000000e+00 1.142745e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 127 + CB_GB_1_Protein_12 CB_GB_1_Protein_17 1 0.000000e+00 3.876997e-05 ; 0.428918 -3.876997e-05 0.000000e+00 2.458707e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 128 + CB_GB_1_Protein_12 OG1_GB_1_Protein_17 1 0.000000e+00 2.904843e-06 ; 0.345616 -2.904843e-06 0.000000e+00 6.398400e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 91 129 + CB_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 1.417003e-05 ; 0.394410 -1.417003e-05 0.000000e+00 2.683962e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 91 130 CB_GB_1_Protein_12 CA_GB_1_Protein_37 1 8.886699e-03 9.322018e-05 ; 0.467873 2.117927e-01 4.679607e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 279 CB_GB_1_Protein_12 CB_GB_1_Protein_37 1 3.453349e-03 1.335965e-05 ; 0.396210 2.231650e-01 6.789176e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 91 280 CB_GB_1_Protein_12 CG_GB_1_Protein_37 1 3.072142e-03 1.173434e-05 ; 0.395369 2.010777e-01 3.295653e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 281 @@ -4789,18 +5874,18 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CB_GB_1_Protein_12 ND2_GB_1_Protein_37 1 2.625716e-03 1.107667e-05 ; 0.401970 1.556060e-01 7.443194e-02 0.000000e+00 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 91 283 CB_GB_1_Protein_12 C_GB_1_Protein_37 1 4.589451e-03 2.895873e-05 ; 0.429869 1.818369e-01 1.755974e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 91 284 CB_GB_1_Protein_12 O_GB_1_Protein_37 1 1.190971e-03 1.763477e-06 ; 0.337607 2.010819e-01 3.296112e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 91 285 - CB_GB_1_Protein_12 N_GB_1_Protein_38 1 0.000000e+00 4.621553e-06 ; 0.359252 -4.621553e-06 6.332750e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 91 286 CB_GB_1_Protein_12 CA_GB_1_Protein_39 1 1.247032e-02 2.421655e-04 ; 0.518449 1.605398e-01 8.747257e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 291 CB_GB_1_Protein_12 CB_GB_1_Protein_39 1 1.194362e-02 1.706655e-04 ; 0.492608 2.089614e-01 4.265549e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 91 292 CB_GB_1_Protein_12 CG1_GB_1_Protein_39 1 2.710027e-03 1.234179e-05 ; 0.407131 1.487679e-01 5.950943e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 91 293 CB_GB_1_Protein_12 CG2_GB_1_Protein_39 1 2.188236e-03 5.241443e-06 ; 0.365785 2.283902e-01 8.055082e-01 3.027500e-06 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 91 294 - CB_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.818739e-06 ; 0.332390 -1.818739e-06 1.894900e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 91 436 CG_GB_1_Protein_12 O_GB_1_Protein_12 1 0.000000e+00 3.788553e-06 ; 0.353351 -3.788553e-06 9.999965e-01 9.993342e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 96 CG_GB_1_Protein_12 N_GB_1_Protein_13 1 0.000000e+00 3.573418e-06 ; 0.351634 -3.573418e-06 1.000000e+00 9.999686e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 97 CG_GB_1_Protein_12 CA_GB_1_Protein_13 1 0.000000e+00 1.508083e-05 ; 0.396462 -1.508083e-05 9.993669e-01 9.936274e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 98 CG_GB_1_Protein_12 CB_GB_1_Protein_13 1 0.000000e+00 7.095079e-05 ; 0.451073 -7.095079e-05 4.796714e-01 2.084070e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 99 CG_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 4.220542e-04 ; 0.523336 -4.220542e-04 9.481995e-03 9.079028e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 100 - CG_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 3.518927e-05 ; 0.425469 -3.518927e-05 1.079050e-04 2.524352e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 101 + CG_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 2.921183e-05 ; 0.418919 -2.921183e-05 1.079050e-04 2.524352e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 101 + CG_GB_1_Protein_12 CE_GB_1_Protein_13 1 0.000000e+00 2.183924e-05 ; 0.408887 -2.183924e-05 0.000000e+00 1.964800e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 102 + CG_GB_1_Protein_12 NZ_GB_1_Protein_13 1 0.000000e+00 1.159749e-05 ; 0.387880 -1.159749e-05 0.000000e+00 1.126590e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 92 103 CG_GB_1_Protein_12 C_GB_1_Protein_13 1 0.000000e+00 3.896474e-06 ; 0.354179 -3.896474e-06 7.838327e-01 2.310016e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 104 CG_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 3.242901e-06 ; 0.348801 -3.242901e-06 5.875589e-01 1.379688e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 105 CG_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 4.505334e-06 ; 0.358490 -4.505334e-06 4.970040e-01 9.519615e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 106 @@ -4808,9 +5893,30 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CG_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 2.621635e-05 ; 0.415159 -2.621635e-05 6.448744e-02 2.468739e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 108 CG_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 4.158021e-06 ; 0.356102 -4.158021e-06 3.649920e-03 3.545143e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 109 CG_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 9.495235e-06 ; 0.381469 -9.495235e-06 4.609750e-04 3.237665e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 110 - CG_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 4.195246e-05 ; 0.431747 -4.195246e-05 4.460750e-04 2.001821e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 111 - CG_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 5.859680e-05 ; 0.443939 -5.859680e-05 1.479625e-04 2.160285e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 121 - CG_GB_1_Protein_12 CB_GB_1_Protein_33 1 0.000000e+00 3.442372e-05 ; 0.424689 -3.442372e-05 2.435100e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 247 + CG_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 4.173477e-05 ; 0.431560 -4.173477e-05 4.460750e-04 2.001821e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 111 + CG_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 2.958811e-05 ; 0.419366 -2.958811e-05 0.000000e+00 1.984689e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 112 + CG_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 3.116674e-05 ; 0.421186 -3.116674e-05 0.000000e+00 1.796153e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 113 + CG_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 9.252905e-06 ; 0.380648 -9.252905e-06 0.000000e+00 1.385241e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 114 + CG_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 3.781480e-06 ; 0.353296 -3.781480e-06 0.000000e+00 1.112729e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 92 115 + CG_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 2.906882e-06 ; 0.345636 -2.906882e-06 0.000000e+00 8.044962e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 92 116 + CG_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 1.613885e-05 ; 0.398709 -1.613885e-05 0.000000e+00 2.820635e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 117 + CG_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 5.347667e-06 ; 0.363647 -5.347667e-06 0.000000e+00 4.174832e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 118 + CG_GB_1_Protein_12 N_GB_1_Protein_16 1 0.000000e+00 7.599436e-06 ; 0.374454 -7.599436e-06 0.000000e+00 4.691075e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 119 + CG_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 3.799405e-05 ; 0.428196 -3.799405e-05 0.000000e+00 9.803147e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 120 + CG_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 4.897112e-05 ; 0.437349 -4.897112e-05 1.479625e-04 2.160285e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 121 + CG_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 5.194094e-06 ; 0.362765 -5.194094e-06 0.000000e+00 7.639697e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 92 122 + CG_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 2.452144e-05 ; 0.412853 -2.452144e-05 0.000000e+00 1.959323e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 123 + CG_GB_1_Protein_12 C_GB_1_Protein_16 1 0.000000e+00 1.339656e-05 ; 0.392569 -1.339656e-05 0.000000e+00 5.606500e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 124 + CG_GB_1_Protein_12 O_GB_1_Protein_16 1 0.000000e+00 4.577171e-06 ; 0.358963 -4.577171e-06 0.000000e+00 1.002635e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 125 + CG_GB_1_Protein_12 CA_GB_1_Protein_17 1 0.000000e+00 8.244284e-05 ; 0.456751 -8.244284e-05 0.000000e+00 3.317037e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 127 + CG_GB_1_Protein_12 CB_GB_1_Protein_17 1 0.000000e+00 3.333277e-05 ; 0.423551 -3.333277e-05 0.000000e+00 5.325170e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 128 + CG_GB_1_Protein_12 OG1_GB_1_Protein_17 1 0.000000e+00 6.953481e-06 ; 0.371692 -6.953481e-06 0.000000e+00 2.341535e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 92 129 + CG_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 3.056626e-05 ; 0.420504 -3.056626e-05 0.000000e+00 4.179507e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 130 + CG_GB_1_Protein_12 CA_GB_1_Protein_18 1 0.000000e+00 6.794193e-05 ; 0.449447 -6.794193e-05 0.000000e+00 6.054150e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 134 + CG_GB_1_Protein_12 CB_GB_1_Protein_18 1 0.000000e+00 7.518842e-05 ; 0.453258 -7.518842e-05 0.000000e+00 1.416445e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 135 + CG_GB_1_Protein_12 OG1_GB_1_Protein_18 1 0.000000e+00 6.060180e-06 ; 0.367458 -6.060180e-06 0.000000e+00 7.069625e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 92 136 + CG_GB_1_Protein_12 CG2_GB_1_Protein_18 1 0.000000e+00 2.770241e-05 ; 0.417071 -2.770241e-05 0.000000e+00 1.652847e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 137 + CG_GB_1_Protein_12 CG_GB_1_Protein_19 1 0.000000e+00 3.212638e-05 ; 0.422252 -3.212638e-05 0.000000e+00 4.935425e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 143 CG_GB_1_Protein_12 CD1_GB_1_Protein_33 1 4.109993e-03 4.319260e-05 ; 0.468017 9.777165e-02 1.121750e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 249 CG_GB_1_Protein_12 CD2_GB_1_Protein_33 1 3.742340e-03 3.362316e-05 ; 0.455949 1.041329e-01 1.381317e-02 2.000800e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 250 CG_GB_1_Protein_12 CE1_GB_1_Protein_33 1 5.220455e-03 4.200217e-05 ; 0.447638 1.622127e-01 9.239438e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 251 @@ -4819,10 +5925,6 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CG_GB_1_Protein_12 OH_GB_1_Protein_33 1 3.270720e-03 1.494970e-05 ; 0.407379 1.788933e-01 1.594733e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 92 254 CG_GB_1_Protein_12 O_GB_1_Protein_33 1 1.983380e-03 1.144356e-05 ; 0.423506 8.593909e-02 7.616365e-03 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 256 CG_GB_1_Protein_12 CA_GB_1_Protein_34 1 9.231467e-03 1.947139e-04 ; 0.525639 1.094169e-01 1.642037e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 258 - CG_GB_1_Protein_12 C_GB_1_Protein_34 1 0.000000e+00 1.606147e-05 ; 0.398549 -1.606147e-05 7.770500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 260 - CG_GB_1_Protein_12 O_GB_1_Protein_34 1 0.000000e+00 4.856684e-06 ; 0.360741 -4.856684e-06 1.244850e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 261 - CG_GB_1_Protein_12 CB_GB_1_Protein_36 1 0.000000e+00 3.748806e-05 ; 0.427718 -3.748806e-05 1.161050e-04 2.001050e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 272 - CG_GB_1_Protein_12 N_GB_1_Protein_37 1 0.000000e+00 8.800767e-06 ; 0.379062 -8.800767e-06 1.318575e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 278 CG_GB_1_Protein_12 CA_GB_1_Protein_37 1 1.004908e-02 1.115461e-04 ; 0.472304 2.263278e-01 7.529445e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 279 CG_GB_1_Protein_12 CB_GB_1_Protein_37 1 3.731045e-03 1.495071e-05 ; 0.398540 2.327765e-01 9.298275e-01 2.001125e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 92 280 CG_GB_1_Protein_12 CG_GB_1_Protein_37 1 4.205193e-03 1.943888e-05 ; 0.408145 2.274263e-01 7.804987e-01 1.344150e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 92 281 @@ -4836,26 +5938,45 @@ CG2_GB_1_Protein_11 CG2_GB_1_Protein_39 1 8.971303e-04 1.654897e-06 ; 0.3502 CG_GB_1_Protein_12 CB_GB_1_Protein_39 1 1.713610e-02 3.565225e-04 ; 0.524440 2.059099e-01 3.860208e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 292 CG_GB_1_Protein_12 CG1_GB_1_Protein_39 1 3.900461e-03 2.745072e-05 ; 0.437764 1.385537e-01 4.260259e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 293 CG_GB_1_Protein_12 CG2_GB_1_Protein_39 1 3.532848e-03 1.382970e-05 ; 0.396992 2.256197e-01 7.356995e-01 7.921000e-05 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 294 - CG_GB_1_Protein_12 CB_GB_1_Protein_54 1 0.000000e+00 1.067853e-04 ; 0.466705 -1.067853e-04 3.632500e-06 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 415 - CG_GB_1_Protein_12 CG1_GB_1_Protein_54 1 0.000000e+00 2.514695e-05 ; 0.413721 -2.514695e-05 2.899150e-04 1.998125e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 92 416 - CG_GB_1_Protein_12 O_GB_1_Protein_54 1 0.000000e+00 6.728384e-06 ; 0.370674 -6.728384e-06 3.892500e-06 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 92 419 - CG_GB_1_Protein_12 CA_GB_1_Protein_55 1 0.000000e+00 7.883369e-05 ; 0.455050 -7.883369e-05 9.640500e-05 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 92 421 - CG_GB_1_Protein_12 N_GB_1_Protein_56 1 0.000000e+00 1.190611e-05 ; 0.388729 -1.190611e-05 5.637500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 92 427 - CG_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 5.929455e-06 ; 0.366790 -5.929455e-06 1.290000e-06 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 92 436 CD1_GB_1_Protein_12 C_GB_1_Protein_12 1 0.000000e+00 1.616042e-06 ; 0.329133 -1.616042e-06 9.943195e-01 9.495429e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 95 CD1_GB_1_Protein_12 O_GB_1_Protein_12 1 0.000000e+00 1.668775e-06 ; 0.330015 -1.668775e-06 4.966304e-01 1.747113e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 93 96 CD1_GB_1_Protein_12 N_GB_1_Protein_13 1 0.000000e+00 2.281486e-06 ; 0.338728 -2.281486e-06 7.490050e-01 3.140760e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 93 97 CD1_GB_1_Protein_12 CA_GB_1_Protein_13 1 0.000000e+00 6.168268e-06 ; 0.367999 -6.168268e-06 7.303469e-01 2.611854e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 98 CD1_GB_1_Protein_12 CB_GB_1_Protein_13 1 0.000000e+00 2.621494e-05 ; 0.415157 -2.621494e-05 7.667800e-02 3.738438e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 99 CD1_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 9.057622e-06 ; 0.379972 -9.057622e-06 1.988670e-03 2.256755e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 100 +CD1_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 6.481215e-06 ; 0.369520 -6.481215e-06 0.000000e+00 5.797422e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 101 +CD1_GB_1_Protein_12 CE_GB_1_Protein_13 1 0.000000e+00 5.820804e-06 ; 0.366226 -5.820804e-06 0.000000e+00 5.023782e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 102 +CD1_GB_1_Protein_12 NZ_GB_1_Protein_13 1 0.000000e+00 3.019981e-06 ; 0.346737 -3.019981e-06 0.000000e+00 5.258232e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 93 103 CD1_GB_1_Protein_12 C_GB_1_Protein_13 1 6.508622e-04 1.475710e-06 ; 0.362453 7.176574e-02 6.063949e-01 5.793190e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 104 CD1_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 1.076181e-06 ; 0.318168 -1.076181e-06 5.018787e-01 5.107638e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 93 105 CD1_GB_1_Protein_12 N_GB_1_Protein_14 1 4.642469e-04 7.052116e-07 ; 0.339048 7.640443e-02 3.243757e-01 2.662513e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 93 106 CD1_GB_1_Protein_12 CA_GB_1_Protein_14 1 9.193948e-04 2.659150e-06 ; 0.377462 7.946963e-02 3.854831e-01 2.862136e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 107 CD1_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 5.416395e-06 ; 0.364034 -5.416395e-06 3.529564e-02 6.935247e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 108 CD1_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 1.728904e-06 ; 0.330990 -1.728904e-06 1.997960e-03 1.351846e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 93 109 -CD1_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 2.990778e-06 ; 0.346456 -2.990778e-06 2.284225e-04 1.475000e-06 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 93 110 -CD1_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 1.548562e-05 ; 0.397339 -1.548562e-05 1.839625e-04 9.379737e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 111 +CD1_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 1.267241e-05 ; 0.390755 -1.267241e-05 1.839625e-04 9.379737e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 111 +CD1_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 1.235062e-05 ; 0.389919 -1.235062e-05 0.000000e+00 9.470162e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 112 +CD1_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 9.484576e-06 ; 0.381433 -9.484576e-06 0.000000e+00 1.011666e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 93 113 +CD1_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 4.062375e-06 ; 0.355412 -4.062375e-06 0.000000e+00 1.023864e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 114 +CD1_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 2.187351e-06 ; 0.337541 -2.187351e-06 0.000000e+00 9.290162e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 93 115 +CD1_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 2.071044e-06 ; 0.336008 -2.071044e-06 0.000000e+00 6.360547e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 93 116 +CD1_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 5.432162e-06 ; 0.364123 -5.432162e-06 0.000000e+00 1.443425e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 117 +CD1_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 1.840791e-06 ; 0.332724 -1.840791e-06 0.000000e+00 2.560565e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 93 118 +CD1_GB_1_Protein_12 N_GB_1_Protein_16 1 0.000000e+00 2.893982e-06 ; 0.345508 -2.893982e-06 0.000000e+00 6.988875e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 93 119 +CD1_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 2.040072e-05 ; 0.406572 -2.040072e-05 0.000000e+00 1.016191e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 120 +CD1_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 2.751453e-05 ; 0.416834 -2.751453e-05 0.000000e+00 1.844759e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 121 +CD1_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 3.682356e-06 ; 0.352515 -3.682356e-06 0.000000e+00 7.643257e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 93 122 +CD1_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 1.667786e-05 ; 0.399802 -1.667786e-05 0.000000e+00 1.814474e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 93 123 +CD1_GB_1_Protein_12 C_GB_1_Protein_16 1 0.000000e+00 5.141437e-06 ; 0.362457 -5.141437e-06 0.000000e+00 8.994275e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 124 +CD1_GB_1_Protein_12 O_GB_1_Protein_16 1 0.000000e+00 1.626640e-06 ; 0.329312 -1.626640e-06 0.000000e+00 8.567025e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 93 125 +CD1_GB_1_Protein_12 N_GB_1_Protein_17 1 0.000000e+00 2.918864e-06 ; 0.345754 -2.918864e-06 0.000000e+00 7.493775e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 93 126 +CD1_GB_1_Protein_12 CA_GB_1_Protein_17 1 0.000000e+00 3.072645e-05 ; 0.420687 -3.072645e-05 0.000000e+00 4.402107e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 127 +CD1_GB_1_Protein_12 CB_GB_1_Protein_17 1 0.000000e+00 1.792352e-05 ; 0.402209 -1.792352e-05 0.000000e+00 6.744757e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 128 +CD1_GB_1_Protein_12 OG1_GB_1_Protein_17 1 0.000000e+00 2.590182e-06 ; 0.342329 -2.590182e-06 0.000000e+00 3.060300e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 93 129 +CD1_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 2.731314e-05 ; 0.416579 -2.731314e-05 0.000000e+00 5.887020e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 93 130 +CD1_GB_1_Protein_12 CA_GB_1_Protein_18 1 0.000000e+00 2.457354e-05 ; 0.412926 -2.457354e-05 0.000000e+00 5.998675e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 134 +CD1_GB_1_Protein_12 CB_GB_1_Protein_18 1 0.000000e+00 2.732083e-05 ; 0.416589 -2.732083e-05 0.000000e+00 1.460665e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 135 +CD1_GB_1_Protein_12 CG2_GB_1_Protein_18 1 0.000000e+00 1.010838e-05 ; 0.383463 -1.010838e-05 0.000000e+00 1.771122e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 93 137 +CD1_GB_1_Protein_12 OE1_GB_1_Protein_19 1 0.000000e+00 1.240733e-06 ; 0.321963 -1.240733e-06 0.000000e+00 5.300550e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 93 145 CD1_GB_1_Protein_12 CD1_GB_1_Protein_33 1 1.316386e-03 4.748765e-06 ; 0.391621 9.122745e-02 9.055215e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 249 CD1_GB_1_Protein_12 CD2_GB_1_Protein_33 1 1.023700e-03 2.971411e-06 ; 0.377687 8.817030e-02 8.193220e-03 1.999050e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 250 CD1_GB_1_Protein_12 CE1_GB_1_Protein_33 1 9.606373e-04 1.834588e-06 ; 0.352233 1.257536e-01 2.802447e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 93 251 @@ -4881,13 +6002,15 @@ CD1_GB_1_Protein_12 CA_GB_1_Protein_39 1 1.885917e-03 6.866980e-06 ; 0.3922 CD1_GB_1_Protein_12 CB_GB_1_Protein_39 1 6.484254e-03 5.976006e-05 ; 0.457887 1.758932e-01 1.445619e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 292 CD1_GB_1_Protein_12 CG1_GB_1_Protein_39 1 1.296967e-03 3.819115e-06 ; 0.378593 1.101121e-01 1.679818e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 93 293 CD1_GB_1_Protein_12 CG2_GB_1_Protein_39 1 1.463652e-03 2.726750e-06 ; 0.350780 1.964132e-01 2.829150e-01 1.999250e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 93 294 -CD1_GB_1_Protein_12 CA_GB_1_Protein_40 1 0.000000e+00 3.034624e-05 ; 0.420251 -3.034624e-05 5.380500e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 298 -CD1_GB_1_Protein_12 CA_GB_1_Protein_56 1 0.000000e+00 2.645769e-05 ; 0.415476 -2.645769e-05 1.896150e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 93 428 CD2_GB_1_Protein_12 C_GB_1_Protein_12 1 0.000000e+00 2.131691e-06 ; 0.336817 -2.131691e-06 9.998984e-01 9.984477e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 95 CD2_GB_1_Protein_12 O_GB_1_Protein_12 1 0.000000e+00 2.506147e-06 ; 0.341390 -2.506147e-06 4.323703e-01 2.106508e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 96 CD2_GB_1_Protein_12 N_GB_1_Protein_13 1 0.000000e+00 1.848765e-06 ; 0.332844 -1.848765e-06 5.477627e-01 5.198432e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 94 97 CD2_GB_1_Protein_12 CA_GB_1_Protein_13 1 0.000000e+00 5.735947e-06 ; 0.365778 -5.735947e-06 5.506157e-01 2.750562e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 98 CD2_GB_1_Protein_12 CB_GB_1_Protein_13 1 0.000000e+00 3.956562e-05 ; 0.429645 -3.956562e-05 1.577857e-02 2.074710e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 99 +CD2_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 1.578091e-05 ; 0.397965 -1.578091e-05 0.000000e+00 2.733523e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 100 +CD2_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 8.184518e-06 ; 0.376776 -8.184518e-06 0.000000e+00 8.428112e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 101 +CD2_GB_1_Protein_12 CE_GB_1_Protein_13 1 0.000000e+00 7.456811e-06 ; 0.373863 -7.456811e-06 0.000000e+00 9.238587e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 102 +CD2_GB_1_Protein_12 NZ_GB_1_Protein_13 1 0.000000e+00 5.969080e-06 ; 0.366994 -5.969080e-06 0.000000e+00 7.368697e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 94 103 CD2_GB_1_Protein_12 C_GB_1_Protein_13 1 0.000000e+00 1.419654e-06 ; 0.325598 -1.419654e-06 2.291620e-01 2.543253e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 104 CD2_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 1.225021e-06 ; 0.321622 -1.225021e-06 1.597312e-01 3.206142e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 105 CD2_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 1.170043e-06 ; 0.320393 -1.170043e-06 1.596788e-01 2.051015e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 94 106 @@ -4895,9 +6018,32 @@ CD2_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 5.797683e-06 ; 0.3661 CD2_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 4.315450e-06 ; 0.357206 -4.315450e-06 1.784958e-02 6.837382e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 108 CD2_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 1.054940e-06 ; 0.317640 -1.054940e-06 2.068025e-03 1.486980e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 109 CD2_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 1.235165e-05 ; 0.389921 -1.235165e-05 8.990550e-04 1.107475e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 111 -CD2_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 2.132787e-05 ; 0.408080 -2.132787e-05 3.176925e-04 1.617667e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 121 +CD2_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 1.117769e-05 ; 0.386690 -1.117769e-05 0.000000e+00 1.276536e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 112 +CD2_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 1.068249e-05 ; 0.385232 -1.068249e-05 0.000000e+00 1.314983e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 113 +CD2_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 5.768253e-06 ; 0.365949 -5.768253e-06 0.000000e+00 1.253767e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 114 +CD2_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 2.465282e-06 ; 0.340922 -2.465282e-06 0.000000e+00 8.630185e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 94 115 +CD2_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 2.250752e-06 ; 0.338346 -2.250752e-06 0.000000e+00 6.717745e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 94 116 +CD2_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 5.687988e-06 ; 0.365522 -5.687988e-06 0.000000e+00 2.188580e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 117 +CD2_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 1.874416e-06 ; 0.333226 -1.874416e-06 0.000000e+00 3.040862e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 118 +CD2_GB_1_Protein_12 N_GB_1_Protein_16 1 0.000000e+00 2.797127e-06 ; 0.344529 -2.797127e-06 0.000000e+00 5.327050e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 94 119 +CD2_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 2.046406e-05 ; 0.406677 -2.046406e-05 0.000000e+00 9.113370e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 120 +CD2_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 2.020128e-05 ; 0.406239 -2.020128e-05 3.176925e-04 1.617667e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 121 CD2_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 1.914387e-06 ; 0.333812 -1.914387e-06 5.347375e-04 6.342460e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 94 122 -CD2_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 2.782992e-05 ; 0.417230 -2.782992e-05 5.200000e-07 1.420761e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 123 +CD2_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 2.025108e-05 ; 0.406322 -2.025108e-05 5.200000e-07 1.420761e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 123 +CD2_GB_1_Protein_12 C_GB_1_Protein_16 1 0.000000e+00 5.226791e-06 ; 0.362955 -5.226791e-06 0.000000e+00 1.033422e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 124 +CD2_GB_1_Protein_12 O_GB_1_Protein_16 1 0.000000e+00 1.699901e-06 ; 0.330523 -1.699901e-06 0.000000e+00 1.245945e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 125 +CD2_GB_1_Protein_12 N_GB_1_Protein_17 1 0.000000e+00 2.947414e-06 ; 0.346035 -2.947414e-06 0.000000e+00 8.118225e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 94 126 +CD2_GB_1_Protein_12 CA_GB_1_Protein_17 1 0.000000e+00 2.939024e-05 ; 0.419131 -2.939024e-05 0.000000e+00 2.855485e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 127 +CD2_GB_1_Protein_12 CB_GB_1_Protein_17 1 0.000000e+00 2.769181e-05 ; 0.417058 -2.769181e-05 0.000000e+00 4.652852e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 128 +CD2_GB_1_Protein_12 OG1_GB_1_Protein_17 1 0.000000e+00 2.512851e-06 ; 0.341466 -2.512851e-06 0.000000e+00 2.298385e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 94 129 +CD2_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 1.088745e-05 ; 0.385843 -1.088745e-05 0.000000e+00 3.555745e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 130 +CD2_GB_1_Protein_12 CA_GB_1_Protein_18 1 0.000000e+00 2.530309e-05 ; 0.413934 -2.530309e-05 0.000000e+00 7.597850e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 134 +CD2_GB_1_Protein_12 CB_GB_1_Protein_18 1 0.000000e+00 2.728362e-05 ; 0.416542 -2.728362e-05 0.000000e+00 1.443162e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 135 +CD2_GB_1_Protein_12 OG1_GB_1_Protein_18 1 0.000000e+00 2.166425e-06 ; 0.337271 -2.166425e-06 0.000000e+00 6.373875e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 94 136 +CD2_GB_1_Protein_12 CG2_GB_1_Protein_18 1 0.000000e+00 9.854278e-06 ; 0.382650 -9.854278e-06 0.000000e+00 1.411000e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 137 +CD2_GB_1_Protein_12 CB_GB_1_Protein_19 1 0.000000e+00 1.153418e-05 ; 0.387703 -1.153418e-05 0.000000e+00 4.620225e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 142 +CD2_GB_1_Protein_12 CG_GB_1_Protein_19 1 0.000000e+00 1.192566e-05 ; 0.388783 -1.192566e-05 0.000000e+00 6.000000e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 143 +CD2_GB_1_Protein_12 CD_GB_1_Protein_19 1 0.000000e+00 4.892378e-06 ; 0.360961 -4.892378e-06 0.000000e+00 5.997625e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 144 CD2_GB_1_Protein_12 CA_GB_1_Protein_33 1 4.468185e-03 5.064273e-05 ; 0.473948 9.855650e-02 1.150931e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 246 CD2_GB_1_Protein_12 CB_GB_1_Protein_33 1 2.712430e-03 2.516593e-05 ; 0.458398 7.308767e-02 5.001735e-03 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 247 CD2_GB_1_Protein_12 CG_GB_1_Protein_33 1 1.611890e-03 6.117003e-06 ; 0.394943 1.061871e-01 1.477357e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 248 @@ -4911,10 +6057,6 @@ CD2_GB_1_Protein_12 C_GB_1_Protein_33 1 1.809190e-03 7.561155e-06 ; 0.4013 CD2_GB_1_Protein_12 O_GB_1_Protein_33 1 3.811637e-04 3.014850e-07 ; 0.304106 1.204751e-01 2.357910e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 256 CD2_GB_1_Protein_12 CA_GB_1_Protein_34 1 3.716358e-03 2.370830e-05 ; 0.430656 1.456380e-01 5.371646e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 258 CD2_GB_1_Protein_12 CB_GB_1_Protein_34 1 1.901046e-03 1.159701e-05 ; 0.427457 7.790754e-02 5.856177e-03 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 259 -CD2_GB_1_Protein_12 CA_GB_1_Protein_36 1 0.000000e+00 2.645838e-05 ; 0.415477 -2.645838e-05 1.895725e-04 1.466425e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 271 -CD2_GB_1_Protein_12 CB_GB_1_Protein_36 1 0.000000e+00 1.180374e-05 ; 0.388450 -1.180374e-05 3.786075e-04 1.998250e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 272 -CD2_GB_1_Protein_12 C_GB_1_Protein_36 1 0.000000e+00 5.007652e-06 ; 0.361662 -5.007652e-06 2.894425e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 276 -CD2_GB_1_Protein_12 O_GB_1_Protein_36 1 0.000000e+00 1.548755e-06 ; 0.327968 -1.548755e-06 3.640025e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 94 277 CD2_GB_1_Protein_12 CA_GB_1_Protein_37 1 5.263957e-03 3.105567e-05 ; 0.425081 2.230611e-01 6.766124e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 279 CD2_GB_1_Protein_12 CB_GB_1_Protein_37 1 1.410382e-03 2.184316e-06 ; 0.340144 2.276659e-01 7.866428e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 94 280 CD2_GB_1_Protein_12 CG_GB_1_Protein_37 1 1.192851e-03 1.584091e-06 ; 0.331537 2.245598e-01 7.106199e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 281 @@ -4927,13 +6069,6 @@ CD2_GB_1_Protein_12 CA_GB_1_Protein_39 1 6.564489e-03 8.219108e-05 ; 0.4818 CD2_GB_1_Protein_12 CB_GB_1_Protein_39 1 7.040460e-03 6.469701e-05 ; 0.457664 1.915393e-01 2.412098e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 292 CD2_GB_1_Protein_12 CG1_GB_1_Protein_39 1 1.369769e-03 3.724580e-06 ; 0.373598 1.259382e-01 2.819429e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 293 CD2_GB_1_Protein_12 CG2_GB_1_Protein_39 1 1.492089e-03 2.645113e-06 ; 0.347890 2.104191e-01 4.473936e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 294 -CD2_GB_1_Protein_12 CA_GB_1_Protein_54 1 0.000000e+00 2.927977e-05 ; 0.419000 -2.927977e-05 7.600750e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 414 -CD2_GB_1_Protein_12 CG2_GB_1_Protein_54 1 0.000000e+00 1.009312e-05 ; 0.383415 -1.009312e-05 1.198600e-04 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 94 417 -CD2_GB_1_Protein_12 C_GB_1_Protein_54 1 0.000000e+00 5.291102e-06 ; 0.363325 -5.291102e-06 1.825050e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 418 -CD2_GB_1_Protein_12 CA_GB_1_Protein_55 1 0.000000e+00 2.447431e-05 ; 0.412787 -2.447431e-05 3.604950e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 94 421 -CD2_GB_1_Protein_12 C_GB_1_Protein_55 1 0.000000e+00 5.842511e-06 ; 0.366339 -5.842511e-06 7.441250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 425 -CD2_GB_1_Protein_12 C_GB_1_Protein_56 1 0.000000e+00 5.328253e-06 ; 0.363537 -5.328253e-06 1.718000e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 94 434 -CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.325443 -1.411547e-06 1.343175e-04 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 94 436 C_GB_1_Protein_12 CG_GB_1_Protein_13 1 0.000000e+00 3.580267e-06 ; 0.351690 -3.580267e-06 9.999849e-01 9.995374e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 100 C_GB_1_Protein_12 CD_GB_1_Protein_13 1 0.000000e+00 2.331891e-06 ; 0.339346 -2.331891e-06 5.969560e-01 4.112655e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 101 C_GB_1_Protein_12 CE_GB_1_Protein_13 1 0.000000e+00 3.767651e-06 ; 0.353188 -3.767651e-06 1.358924e-01 7.820110e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 102 @@ -4941,8 +6076,23 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 C_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 2.432362e-06 ; 0.340541 -2.432362e-06 9.288657e-01 8.874060e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 95 105 C_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 4.205239e-06 ; 0.356437 -4.205239e-06 9.615496e-01 9.385756e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 95 106 C_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 1.244055e-05 ; 0.390155 -1.244055e-05 3.881494e-01 5.188765e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 107 + C_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 1.696117e-06 ; 0.330462 -1.696117e-06 0.000000e+00 3.551340e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 95 108 + C_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 6.584043e-07 ; 0.305404 -6.584043e-07 0.000000e+00 6.006466e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 95 109 + C_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 7.869318e-07 ; 0.309976 -7.869318e-07 0.000000e+00 8.715090e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 95 110 + C_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 7.379160e-06 ; 0.373537 -7.379160e-06 0.000000e+00 1.491700e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 95 111 + C_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 4.229504e-06 ; 0.356608 -4.229504e-06 0.000000e+00 1.379563e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 112 + C_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 3.980253e-06 ; 0.354807 -3.980253e-06 0.000000e+00 1.329809e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 113 + C_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 3.167190e-06 ; 0.348115 -3.167190e-06 0.000000e+00 2.461777e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 95 114 + C_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 7.533288e-07 ; 0.308851 -7.533288e-07 0.000000e+00 1.200035e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 95 115 + C_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 7.209522e-07 ; 0.307722 -7.209522e-07 0.000000e+00 8.273200e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 95 116 + C_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 2.695011e-06 ; 0.343463 -2.695011e-06 0.000000e+00 6.087475e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 95 117 + C_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 9.767922e-07 ; 0.315610 -9.767922e-07 0.000000e+00 1.843507e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 95 118 + C_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 1.353001e-05 ; 0.392894 -1.353001e-05 0.000000e+00 6.065100e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 95 120 + C_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 1.511089e-05 ; 0.396528 -1.511089e-05 0.000000e+00 1.539320e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 95 121 + C_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 1.187423e-06 ; 0.320787 -1.187423e-06 0.000000e+00 6.215075e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 95 122 + C_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 5.705283e-06 ; 0.365614 -5.705283e-06 0.000000e+00 2.251040e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 95 123 + C_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 5.069713e-06 ; 0.362033 -5.069713e-06 0.000000e+00 8.003600e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 95 130 C_GB_1_Protein_12 CB_GB_1_Protein_37 1 2.767388e-03 1.894596e-05 ; 0.435754 1.010563e-01 1.249032e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 95 280 - C_GB_1_Protein_12 O_GB_1_Protein_37 1 0.000000e+00 8.515565e-07 ; 0.312021 -8.515565e-07 3.639975e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 95 285 C_GB_1_Protein_12 CB_GB_1_Protein_39 1 5.316079e-03 7.976389e-05 ; 0.496633 8.857611e-02 8.302740e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 95 292 C_GB_1_Protein_12 CG2_GB_1_Protein_39 1 4.113503e-03 2.188361e-05 ; 0.417815 1.933058e-01 2.555630e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 95 294 O_GB_1_Protein_12 O_GB_1_Protein_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 96 @@ -4955,15 +6105,28 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_12 O_GB_1_Protein_13 1 0.000000e+00 2.705690e-05 ; 0.416252 -2.705690e-05 9.302486e-01 8.622930e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 105 O_GB_1_Protein_12 N_GB_1_Protein_14 1 0.000000e+00 1.657739e-06 ; 0.329832 -1.657739e-06 4.786438e-01 5.871664e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 96 106 O_GB_1_Protein_12 CA_GB_1_Protein_14 1 0.000000e+00 9.214830e-06 ; 0.380517 -9.214830e-06 6.014766e-02 2.949892e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 96 107 + O_GB_1_Protein_12 C_GB_1_Protein_14 1 0.000000e+00 5.814805e-07 ; 0.302258 -5.814805e-07 0.000000e+00 3.908011e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 96 108 O_GB_1_Protein_12 O_GB_1_Protein_14 1 0.000000e+00 1.220354e-05 ; 0.389530 -1.220354e-05 2.093295e-03 1.546542e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 109 - O_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 115 - O_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 116 - O_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 118 - O_GB_1_Protein_12 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 125 + O_GB_1_Protein_12 N_GB_1_Protein_15 1 0.000000e+00 4.548129e-07 ; 0.296132 -4.548129e-07 0.000000e+00 1.504728e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 96 110 + O_GB_1_Protein_12 CA_GB_1_Protein_15 1 0.000000e+00 3.582691e-06 ; 0.351710 -3.582691e-06 0.000000e+00 2.077808e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 96 111 + O_GB_1_Protein_12 CB_GB_1_Protein_15 1 0.000000e+00 3.507120e-06 ; 0.351085 -3.507120e-06 0.000000e+00 1.948536e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 96 112 + O_GB_1_Protein_12 CG_GB_1_Protein_15 1 0.000000e+00 9.793775e-06 ; 0.382454 -9.793775e-06 0.000000e+00 1.623367e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 96 113 + O_GB_1_Protein_12 CD_GB_1_Protein_15 1 0.000000e+00 5.188052e-07 ; 0.299399 -5.188052e-07 0.000000e+00 5.835837e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 96 114 + O_GB_1_Protein_12 OE1_GB_1_Protein_15 1 0.000000e+00 7.562000e-06 ; 0.374300 -7.562000e-06 0.000000e+00 1.460316e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 96 115 + O_GB_1_Protein_12 OE2_GB_1_Protein_15 1 0.000000e+00 5.656423e-06 ; 0.365352 -5.656423e-06 0.000000e+00 1.370626e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 96 116 + O_GB_1_Protein_12 C_GB_1_Protein_15 1 0.000000e+00 1.020585e-06 ; 0.316765 -1.020585e-06 0.000000e+00 2.770118e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 96 117 + O_GB_1_Protein_12 O_GB_1_Protein_15 1 0.000000e+00 9.490422e-06 ; 0.381452 -9.490422e-06 0.000000e+00 1.717748e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 118 + O_GB_1_Protein_12 N_GB_1_Protein_16 1 0.000000e+00 4.884926e-07 ; 0.297901 -4.884926e-07 0.000000e+00 5.248325e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 96 119 + O_GB_1_Protein_12 CA_GB_1_Protein_16 1 0.000000e+00 4.822912e-06 ; 0.360531 -4.822912e-06 0.000000e+00 1.580242e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 96 120 + O_GB_1_Protein_12 CB_GB_1_Protein_16 1 0.000000e+00 5.196677e-06 ; 0.362780 -5.196677e-06 0.000000e+00 3.156745e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 96 121 + O_GB_1_Protein_12 OG1_GB_1_Protein_16 1 0.000000e+00 4.170684e-07 ; 0.294002 -4.170684e-07 0.000000e+00 1.424375e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 96 122 + O_GB_1_Protein_12 CG2_GB_1_Protein_16 1 0.000000e+00 1.922864e-06 ; 0.333935 -1.922864e-06 0.000000e+00 3.895585e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 96 123 + O_GB_1_Protein_12 O_GB_1_Protein_16 1 0.000000e+00 3.327299e-06 ; 0.349549 -3.327299e-06 0.000000e+00 1.058850e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 125 + O_GB_1_Protein_12 CG2_GB_1_Protein_17 1 0.000000e+00 1.691792e-06 ; 0.330392 -1.691792e-06 0.000000e+00 1.195350e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 96 130 O_GB_1_Protein_12 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 132 O_GB_1_Protein_12 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 139 O_GB_1_Protein_12 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 145 - O_GB_1_Protein_12 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 146 + O_GB_1_Protein_12 OE2_GB_1_Protein_19 1 0.000000e+00 2.473356e-06 ; 0.341015 -2.473356e-06 0.000000e+00 5.275025e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 96 146 O_GB_1_Protein_12 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 148 O_GB_1_Protein_12 O_GB_1_Protein_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 153 O_GB_1_Protein_12 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 160 @@ -4992,10 +6155,8 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_12 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 277 O_GB_1_Protein_12 CB_GB_1_Protein_37 1 1.072667e-03 2.846042e-06 ; 0.372074 1.010715e-01 1.249652e-02 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 96 280 O_GB_1_Protein_12 OD1_GB_1_Protein_37 1 9.277119e-04 1.879611e-06 ; 0.355721 1.144717e-01 1.937380e-02 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 282 - O_GB_1_Protein_12 C_GB_1_Protein_37 1 0.000000e+00 1.198554e-06 ; 0.321037 -1.198554e-06 1.444750e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 96 284 O_GB_1_Protein_12 O_GB_1_Protein_37 1 1.221399e-03 3.500288e-06 ; 0.376884 1.065494e-01 1.494976e-02 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 285 - O_GB_1_Protein_12 O_GB_1_Protein_38 1 0.000000e+00 4.208312e-06 ; 0.356459 -4.208312e-06 2.067500e-05 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 96 289 - O_GB_1_Protein_12 CA_GB_1_Protein_39 1 0.000000e+00 5.638759e-06 ; 0.365257 -5.638759e-06 2.926250e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 96 291 + O_GB_1_Protein_12 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 289 O_GB_1_Protein_12 CB_GB_1_Protein_39 1 4.262995e-03 2.839929e-05 ; 0.433776 1.599787e-01 8.588137e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 96 292 O_GB_1_Protein_12 CG1_GB_1_Protein_39 1 1.569569e-03 4.858250e-06 ; 0.381754 1.267714e-01 2.897352e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 96 293 O_GB_1_Protein_12 CG2_GB_1_Protein_39 1 9.861335e-04 1.178476e-06 ; 0.325760 2.062960e-01 3.909291e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 96 294 @@ -5024,7 +6185,6 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_12 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 412 O_GB_1_Protein_12 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 419 O_GB_1_Protein_12 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 426 - O_GB_1_Protein_12 CG_GB_1_Protein_56 1 0.000000e+00 2.246870e-06 ; 0.338297 -2.246870e-06 1.894200e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 96 430 O_GB_1_Protein_12 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 432 O_GB_1_Protein_12 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 433 O_GB_1_Protein_12 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 435 @@ -5033,11 +6193,14 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 N_GB_1_Protein_13 CE_GB_1_Protein_13 1 0.000000e+00 3.130464e-06 ; 0.347777 -3.130464e-06 1.749890e-01 2.686262e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 97 102 N_GB_1_Protein_13 NZ_GB_1_Protein_13 1 0.000000e+00 7.898957e-06 ; 0.375662 -7.898957e-06 1.155375e-02 3.363404e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 97 103 N_GB_1_Protein_13 CA_GB_1_Protein_14 1 0.000000e+00 4.882600e-06 ; 0.360901 -4.882600e-06 9.956917e-01 9.664011e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 97 107 - N_GB_1_Protein_13 C_GB_1_Protein_14 1 0.000000e+00 1.802204e-06 ; 0.332137 -1.802204e-06 8.117500e-06 4.155628e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 97 108 - N_GB_1_Protein_13 CB_GB_1_Protein_37 1 0.000000e+00 3.721535e-06 ; 0.352826 -3.721535e-06 4.161075e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 97 280 - N_GB_1_Protein_13 CG_GB_1_Protein_37 1 0.000000e+00 1.823590e-06 ; 0.332463 -1.823590e-06 9.162500e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 97 281 - N_GB_1_Protein_13 ND2_GB_1_Protein_37 1 0.000000e+00 1.667518e-06 ; 0.329994 -1.667518e-06 2.022500e-04 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 97 283 - N_GB_1_Protein_13 CG2_GB_1_Protein_39 1 0.000000e+00 2.989185e-06 ; 0.346441 -2.989185e-06 2.294450e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 97 294 + N_GB_1_Protein_13 C_GB_1_Protein_14 1 0.000000e+00 1.011403e-06 ; 0.316527 -1.011403e-06 8.117500e-06 4.155628e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 97 108 + N_GB_1_Protein_13 O_GB_1_Protein_14 1 0.000000e+00 3.555987e-07 ; 0.290122 -3.555987e-07 0.000000e+00 4.026526e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 97 109 + N_GB_1_Protein_13 N_GB_1_Protein_15 1 0.000000e+00 4.333164e-07 ; 0.294940 -4.333164e-07 0.000000e+00 8.464802e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 97 110 + N_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 3.150786e-06 ; 0.347964 -3.150786e-06 0.000000e+00 4.964917e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 97 111 + N_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 4.707538e-06 ; 0.359804 -4.707538e-06 0.000000e+00 3.958355e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 97 112 + N_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 4.712880e-06 ; 0.359838 -4.712880e-06 0.000000e+00 4.002835e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 97 113 + N_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 4.908689e-07 ; 0.298021 -4.908689e-07 0.000000e+00 5.452000e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 97 118 + N_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 3.078453e-06 ; 0.347292 -3.078453e-06 0.000000e+00 1.172197e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 97 123 CA_GB_1_Protein_13 CE_GB_1_Protein_13 1 0.000000e+00 6.701044e-05 ; 0.448930 -6.701044e-05 1.000000e+00 9.999998e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 98 102 CA_GB_1_Protein_13 NZ_GB_1_Protein_13 1 0.000000e+00 2.990660e-05 ; 0.419740 -2.990660e-05 6.310596e-01 6.194766e-01 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 98 103 CA_GB_1_Protein_13 C_GB_1_Protein_14 1 0.000000e+00 2.176379e-05 ; 0.408769 -2.176379e-05 9.999984e-01 9.999895e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 98 108 @@ -5046,9 +6209,24 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CA_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 6.178409e-04 ; 0.540223 -6.178409e-04 5.029015e-03 3.229615e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 111 CA_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 2.495909e-05 ; 0.413462 -2.495909e-05 1.048525e-03 1.526623e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 98 112 CA_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 2.746748e-05 ; 0.416775 -2.746748e-05 1.207627e-03 1.058160e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 98 113 - CA_GB_1_Protein_13 CE2_GB_1_Protein_33 1 0.000000e+00 1.511940e-05 ; 0.396547 -1.511940e-05 1.353600e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 98 252 - CA_GB_1_Protein_13 OH_GB_1_Protein_33 1 0.000000e+00 8.670459e-06 ; 0.378591 -8.670459e-06 8.950000e-06 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 98 254 - CA_GB_1_Protein_13 ND2_GB_1_Protein_37 1 0.000000e+00 1.317469e-05 ; 0.392023 -1.317469e-05 4.241325e-04 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 98 283 + CA_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 7.749544e-06 ; 0.375065 -7.749544e-06 0.000000e+00 1.418607e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 98 114 + CA_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 4.292434e-06 ; 0.357047 -4.292434e-06 0.000000e+00 3.840960e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 98 115 + CA_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 4.297497e-06 ; 0.357082 -4.297497e-06 0.000000e+00 3.885690e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 98 116 + CA_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 8.652578e-06 ; 0.378526 -8.652578e-06 0.000000e+00 3.437564e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 98 117 + CA_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 3.298137e-06 ; 0.349292 -3.298137e-06 0.000000e+00 4.004722e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 98 118 + CA_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 9.803599e-06 ; 0.382486 -9.803599e-06 0.000000e+00 4.395385e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 98 119 + CA_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 3.688843e-05 ; 0.427144 -3.688843e-05 0.000000e+00 1.639591e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 120 + CA_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 4.609497e-05 ; 0.435149 -4.609497e-05 0.000000e+00 1.881287e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 121 + CA_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 5.347733e-06 ; 0.363648 -5.347733e-06 0.000000e+00 8.662337e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 98 122 + CA_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 2.002500e-05 ; 0.405942 -2.002500e-05 0.000000e+00 1.781887e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 98 123 + CA_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 1.310149e-05 ; 0.391841 -1.310149e-05 0.000000e+00 4.711875e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 98 124 + CA_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 4.782279e-06 ; 0.360277 -4.782279e-06 0.000000e+00 1.465730e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 98 125 + CA_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 6.641136e-05 ; 0.448594 -6.641136e-05 0.000000e+00 5.059225e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 127 + CA_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 7.588696e-05 ; 0.453608 -7.588696e-05 0.000000e+00 1.537392e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 128 + CA_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 5.921058e-06 ; 0.366747 -5.921058e-06 0.000000e+00 5.866725e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 98 129 + CA_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 2.946930e-05 ; 0.419225 -2.946930e-05 0.000000e+00 2.929557e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 98 130 + CA_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 7.456611e-05 ; 0.452945 -7.456611e-05 0.000000e+00 1.316735e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 98 135 + CA_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 2.792110e-05 ; 0.417344 -2.792110e-05 0.000000e+00 1.774182e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 98 137 CA_GB_1_Protein_13 CG2_GB_1_Protein_39 1 7.528253e-03 1.241517e-04 ; 0.504518 1.141236e-01 1.915440e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 98 294 CB_GB_1_Protein_13 NZ_GB_1_Protein_13 1 0.000000e+00 2.053230e-05 ; 0.406790 -2.053230e-05 9.992816e-01 9.989142e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 99 103 CB_GB_1_Protein_13 CA_GB_1_Protein_14 1 0.000000e+00 1.470686e-05 ; 0.395634 -1.470686e-05 9.999974e-01 9.999994e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 99 107 @@ -5058,8 +6236,24 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CB_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 3.124972e-05 ; 0.421280 -3.124972e-05 6.971025e-04 1.479032e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 111 CB_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 1.518969e-05 ; 0.396700 -1.518969e-05 4.980950e-04 7.610503e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 99 112 CB_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 2.277658e-05 ; 0.410321 -2.277658e-05 6.684200e-04 5.662013e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 99 113 - CB_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 7.526673e-06 ; 0.374154 -7.526673e-06 2.283000e-05 1.633509e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 99 114 - CB_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 2.277454e-06 ; 0.338678 -2.277454e-06 6.377500e-05 7.001335e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 99 116 + CB_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 5.057214e-06 ; 0.361959 -5.057214e-06 2.283000e-05 1.633509e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 99 114 + CB_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 1.596828e-06 ; 0.328805 -1.596828e-06 0.000000e+00 5.721132e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 99 115 + CB_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 1.859294e-06 ; 0.333001 -1.859294e-06 6.377500e-05 7.001335e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 99 116 + CB_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 4.855803e-06 ; 0.360735 -4.855803e-06 0.000000e+00 3.459213e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 99 117 + CB_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 3.557745e-06 ; 0.351505 -3.557745e-06 0.000000e+00 4.474765e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 99 118 + CB_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 4.674882e-06 ; 0.359595 -4.674882e-06 0.000000e+00 3.696992e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 99 119 + CB_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 2.031709e-05 ; 0.406433 -2.031709e-05 0.000000e+00 1.987955e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 120 + CB_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 2.549016e-05 ; 0.414188 -2.549016e-05 0.000000e+00 1.743241e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 121 + CB_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 6.491106e-06 ; 0.369567 -6.491106e-06 0.000000e+00 6.252592e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 99 122 + CB_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 1.423142e-05 ; 0.394552 -1.423142e-05 0.000000e+00 1.841919e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 99 123 + CB_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 2.264073e-06 ; 0.338512 -2.264073e-06 0.000000e+00 1.180512e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 99 125 + CB_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 3.504573e-05 ; 0.425324 -3.504573e-05 0.000000e+00 9.994725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 127 + CB_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 3.990273e-05 ; 0.429949 -3.990273e-05 0.000000e+00 3.233057e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 128 + CB_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 3.278999e-06 ; 0.349123 -3.278999e-06 0.000000e+00 1.798722e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 99 129 + CB_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 7.307117e-06 ; 0.373232 -7.307117e-06 0.000000e+00 5.221460e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 99 130 + CB_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 3.568412e-05 ; 0.425964 -3.568412e-05 0.000000e+00 1.166227e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 99 135 + CB_GB_1_Protein_13 OG1_GB_1_Protein_18 1 0.000000e+00 2.880317e-06 ; 0.345372 -2.880317e-06 0.000000e+00 5.979250e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 99 136 + CB_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 1.357466e-05 ; 0.393001 -1.357466e-05 0.000000e+00 1.803770e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 99 137 CG_GB_1_Protein_13 O_GB_1_Protein_13 1 0.000000e+00 5.727863e-06 ; 0.365735 -5.727863e-06 9.705619e-01 9.685383e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 100 105 CG_GB_1_Protein_13 N_GB_1_Protein_14 1 0.000000e+00 5.282983e-06 ; 0.363279 -5.282983e-06 9.795073e-01 9.899987e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 100 106 CG_GB_1_Protein_13 CA_GB_1_Protein_14 1 0.000000e+00 1.478422e-05 ; 0.395807 -1.478422e-05 3.888185e-01 5.415800e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 100 107 @@ -5070,8 +6264,24 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CG_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 6.231063e-05 ; 0.446218 -6.231063e-05 6.382495e-03 4.235812e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 100 112 CG_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 5.153202e-05 ; 0.439211 -5.153202e-05 4.926647e-03 3.834704e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 100 113 CG_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 3.632968e-06 ; 0.352118 -3.632968e-06 1.111325e-03 1.173412e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 100 114 - CG_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 3.483170e-06 ; 0.350885 -3.483170e-06 3.002375e-04 4.849895e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 100 115 - CG_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 1.511644e-06 ; 0.327306 -1.511644e-06 1.020625e-04 7.108945e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 100 116 + CG_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 3.393742e-06 ; 0.350125 -3.393742e-06 3.002375e-04 4.849895e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 100 115 + CG_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 1.193263e-06 ; 0.320918 -1.193263e-06 1.020625e-04 7.108945e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 100 116 + CG_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 4.811515e-06 ; 0.360460 -4.811515e-06 0.000000e+00 1.800034e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 100 117 + CG_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 3.337709e-06 ; 0.349640 -3.337709e-06 0.000000e+00 2.713789e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 100 118 + CG_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 4.324290e-06 ; 0.357267 -4.324290e-06 0.000000e+00 1.775647e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 100 119 + CG_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 2.733503e-05 ; 0.416607 -2.733503e-05 0.000000e+00 1.623251e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 100 120 + CG_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 2.122923e-05 ; 0.407923 -2.122923e-05 0.000000e+00 1.618393e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 100 121 + CG_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 2.305018e-06 ; 0.339018 -2.305018e-06 0.000000e+00 6.323760e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 100 122 + CG_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 1.580298e-05 ; 0.398011 -1.580298e-05 0.000000e+00 1.973742e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 100 123 + CG_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 6.509668e-06 ; 0.369655 -6.509668e-06 0.000000e+00 5.664175e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 100 124 + CG_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 2.142328e-06 ; 0.336956 -2.142328e-06 0.000000e+00 7.419325e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 100 125 + CG_GB_1_Protein_13 N_GB_1_Protein_17 1 0.000000e+00 3.802472e-06 ; 0.353459 -3.802472e-06 0.000000e+00 5.960950e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 100 126 + CG_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 3.757551e-05 ; 0.427801 -3.757551e-05 0.000000e+00 1.842145e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 100 127 + CG_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 2.056676e-05 ; 0.406846 -2.056676e-05 0.000000e+00 4.712580e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 100 128 + CG_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 3.301367e-06 ; 0.349321 -3.301367e-06 0.000000e+00 1.913372e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 100 129 + CG_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 1.035365e-05 ; 0.384230 -1.035365e-05 0.000000e+00 6.985880e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 100 130 + CG_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 3.337158e-05 ; 0.423592 -3.337158e-05 0.000000e+00 6.668600e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 100 135 + CG_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 1.298190e-05 ; 0.391542 -1.298190e-05 0.000000e+00 1.214357e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 100 137 CD_GB_1_Protein_13 C_GB_1_Protein_13 1 0.000000e+00 5.295883e-06 ; 0.363353 -5.295883e-06 9.973366e-01 9.948977e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 101 104 CD_GB_1_Protein_13 O_GB_1_Protein_13 1 0.000000e+00 4.504451e-06 ; 0.358484 -4.504451e-06 1.572387e-01 2.982912e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 101 105 CD_GB_1_Protein_13 N_GB_1_Protein_14 1 0.000000e+00 5.034999e-06 ; 0.361826 -5.034999e-06 2.508460e-01 3.302754e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 101 106 @@ -5085,6 +6295,24 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CD_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 3.221572e-06 ; 0.348609 -3.221572e-06 3.872642e-03 1.663640e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 101 114 CD_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 2.331526e-06 ; 0.339341 -2.331526e-06 1.798265e-03 8.141002e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 101 115 CD_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 4.239158e-06 ; 0.356676 -4.239158e-06 1.503230e-03 1.080864e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 101 116 + CD_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 4.311495e-06 ; 0.357179 -4.311495e-06 0.000000e+00 9.221315e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 101 117 + CD_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 2.570174e-06 ; 0.342108 -2.570174e-06 0.000000e+00 2.110798e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 101 118 + CD_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 4.320520e-06 ; 0.357241 -4.320520e-06 0.000000e+00 1.761697e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 101 119 + CD_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 2.964870e-05 ; 0.419437 -2.964870e-05 0.000000e+00 1.448641e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 101 120 + CD_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 2.323334e-05 ; 0.411001 -2.323334e-05 0.000000e+00 1.915625e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 101 121 + CD_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 7.592924e-06 ; 0.374427 -7.592924e-06 0.000000e+00 6.560035e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 101 122 + CD_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 1.700908e-05 ; 0.400458 -1.700908e-05 0.000000e+00 2.055191e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 101 123 + CD_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 6.990077e-06 ; 0.371855 -6.990077e-06 0.000000e+00 1.014907e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 101 124 + CD_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 2.102717e-06 ; 0.336433 -2.102717e-06 0.000000e+00 6.378775e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 101 125 + CD_GB_1_Protein_13 N_GB_1_Protein_17 1 0.000000e+00 4.257523e-06 ; 0.356804 -4.257523e-06 0.000000e+00 1.544197e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 101 126 + CD_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 1.597478e-05 ; 0.398370 -1.597478e-05 0.000000e+00 5.308427e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 101 127 + CD_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 2.334963e-05 ; 0.411172 -2.334963e-05 0.000000e+00 1.166498e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 101 128 + CD_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 5.400754e-06 ; 0.363947 -5.400754e-06 0.000000e+00 5.077662e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 101 129 + CD_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 1.614553e-05 ; 0.398723 -1.614553e-05 0.000000e+00 1.194562e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 101 130 + CD_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 3.823283e-05 ; 0.428420 -3.823283e-05 0.000000e+00 2.159352e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 101 135 + CD_GB_1_Protein_13 OG1_GB_1_Protein_18 1 0.000000e+00 3.119148e-06 ; 0.347672 -3.119148e-06 0.000000e+00 1.156600e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 101 136 + CD_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 1.386242e-05 ; 0.393689 -1.386242e-05 0.000000e+00 2.185750e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 101 137 + CD_GB_1_Protein_13 CG_GB_1_Protein_19 1 0.000000e+00 1.606127e-05 ; 0.398549 -1.606127e-05 0.000000e+00 6.239050e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 101 143 CE_GB_1_Protein_13 C_GB_1_Protein_13 1 0.000000e+00 6.571787e-06 ; 0.369948 -6.571787e-06 1.299811e-01 3.629496e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 104 CE_GB_1_Protein_13 O_GB_1_Protein_13 1 0.000000e+00 2.377780e-06 ; 0.339897 -2.377780e-06 1.029795e-02 6.417199e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 102 105 CE_GB_1_Protein_13 N_GB_1_Protein_14 1 0.000000e+00 2.808631e-06 ; 0.344647 -2.808631e-06 3.044792e-02 6.412157e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 102 106 @@ -5098,27 +6326,87 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CE_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 4.011108e-06 ; 0.355036 -4.011108e-06 8.448687e-03 1.493029e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 114 CE_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 1.792369e-06 ; 0.331985 -1.792369e-06 3.659625e-03 7.954620e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 102 115 CE_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 2.725367e-06 ; 0.343784 -2.725367e-06 4.533777e-03 1.037522e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 102 116 + CE_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 6.975531e-06 ; 0.371790 -6.975531e-06 0.000000e+00 9.082530e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 117 + CE_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 3.053583e-06 ; 0.347057 -3.053583e-06 0.000000e+00 1.521399e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 102 118 + CE_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 4.303908e-06 ; 0.357126 -4.303908e-06 0.000000e+00 1.701535e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 102 119 + CE_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 2.660414e-05 ; 0.415667 -2.660414e-05 0.000000e+00 1.873516e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 120 + CE_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 3.044376e-05 ; 0.420363 -3.044376e-05 0.000000e+00 2.127166e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 121 + CE_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 5.030429e-06 ; 0.361799 -5.030429e-06 0.000000e+00 7.448550e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 102 122 + CE_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 3.022645e-05 ; 0.420112 -3.022645e-05 0.000000e+00 2.218955e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 102 123 + CE_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 7.177102e-06 ; 0.372674 -7.177102e-06 0.000000e+00 1.273600e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 124 + CE_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 2.295841e-06 ; 0.338905 -2.295841e-06 0.000000e+00 1.332607e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 102 125 + CE_GB_1_Protein_13 N_GB_1_Protein_17 1 0.000000e+00 3.996505e-06 ; 0.354928 -3.996505e-06 0.000000e+00 8.945050e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 102 126 + CE_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 3.005838e-05 ; 0.419917 -3.005838e-05 0.000000e+00 6.316547e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 127 + CE_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 2.665468e-05 ; 0.415733 -2.665468e-05 0.000000e+00 1.235306e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 128 + CE_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 3.503624e-06 ; 0.351056 -3.503624e-06 0.000000e+00 5.678260e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 102 129 + CE_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 1.894483e-05 ; 0.404071 -1.894483e-05 0.000000e+00 1.429275e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 102 130 + CE_GB_1_Protein_13 C_GB_1_Protein_17 1 0.000000e+00 6.500311e-06 ; 0.369611 -6.500311e-06 0.000000e+00 5.600200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 131 + CE_GB_1_Protein_13 CA_GB_1_Protein_18 1 0.000000e+00 3.567977e-05 ; 0.425960 -3.567977e-05 0.000000e+00 1.165003e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 134 + CE_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 3.988119e-05 ; 0.429930 -3.988119e-05 0.000000e+00 3.216272e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 102 135 + CE_GB_1_Protein_13 OG1_GB_1_Protein_18 1 0.000000e+00 3.265105e-06 ; 0.348999 -3.265105e-06 0.000000e+00 1.730990e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 102 136 + CE_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 1.461340e-05 ; 0.395424 -1.461340e-05 0.000000e+00 3.608327e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 102 137 + CE_GB_1_Protein_13 CG_GB_1_Protein_19 1 0.000000e+00 1.607793e-05 ; 0.398583 -1.607793e-05 0.000000e+00 6.291050e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 102 143 + CE_GB_1_Protein_13 CD_GB_1_Protein_19 1 0.000000e+00 6.866172e-06 ; 0.371301 -6.866172e-06 0.000000e+00 8.731700e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 102 144 + CE_GB_1_Protein_13 OE1_GB_1_Protein_19 1 0.000000e+00 1.794459e-06 ; 0.332018 -1.794459e-06 0.000000e+00 9.856300e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 102 145 + CE_GB_1_Protein_13 OE2_GB_1_Protein_19 1 0.000000e+00 1.760380e-06 ; 0.331488 -1.760380e-06 0.000000e+00 8.393925e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 102 146 + CE_GB_1_Protein_13 CB_GB_1_Protein_20 1 0.000000e+00 1.221179e-05 ; 0.389552 -1.221179e-05 0.000000e+00 7.262675e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 102 151 NZ_GB_1_Protein_13 C_GB_1_Protein_13 1 0.000000e+00 3.333786e-06 ; 0.349605 -3.333786e-06 6.867775e-03 4.009450e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 104 NZ_GB_1_Protein_13 O_GB_1_Protein_13 1 0.000000e+00 1.964265e-06 ; 0.334529 -1.964265e-06 1.240790e-03 1.737872e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 103 105 NZ_GB_1_Protein_13 N_GB_1_Protein_14 1 0.000000e+00 7.481995e-07 ; 0.308675 -7.481995e-07 3.191480e-03 1.646203e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 103 106 NZ_GB_1_Protein_13 CA_GB_1_Protein_14 1 0.000000e+00 1.833711e-05 ; 0.402975 -1.833711e-05 4.609307e-03 1.902580e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 103 107 NZ_GB_1_Protein_13 C_GB_1_Protein_14 1 0.000000e+00 1.156426e-06 ; 0.320081 -1.156426e-06 1.439307e-03 9.861935e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 108 NZ_GB_1_Protein_13 O_GB_1_Protein_14 1 0.000000e+00 3.533746e-06 ; 0.351307 -3.533746e-06 1.610827e-03 2.222171e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 103 109 - NZ_GB_1_Protein_13 N_GB_1_Protein_15 1 0.000000e+00 1.811292e-06 ; 0.332276 -1.811292e-06 3.552550e-04 1.673622e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 103 110 + NZ_GB_1_Protein_13 N_GB_1_Protein_15 1 0.000000e+00 1.761657e-06 ; 0.331508 -1.761657e-06 3.552550e-04 1.673622e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 103 110 NZ_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 5.961148e-06 ; 0.366953 -5.961148e-06 2.539032e-03 1.203794e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 111 NZ_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 1.002501e-05 ; 0.383198 -1.002501e-05 5.492930e-03 1.193468e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 103 112 NZ_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 7.353048e-06 ; 0.373427 -7.353048e-06 6.084385e-03 1.157126e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 103 113 NZ_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 1.233356e-06 ; 0.321803 -1.233356e-06 5.534100e-03 1.009223e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 114 NZ_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 2.267953e-06 ; 0.338560 -2.267953e-06 3.457522e-03 5.852965e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 103 115 NZ_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 6.690901e-08 ; 0.252420 -6.690901e-08 5.060575e-03 6.783227e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 103 116 + NZ_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 1.391762e-06 ; 0.325060 -1.391762e-06 0.000000e+00 5.203115e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 117 + NZ_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 1.428183e-06 ; 0.325761 -1.428183e-06 0.000000e+00 7.001075e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 103 118 + NZ_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 1.710928e-06 ; 0.330701 -1.710928e-06 0.000000e+00 1.292035e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 103 119 + NZ_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 1.105942e-05 ; 0.386347 -1.105942e-05 0.000000e+00 1.193253e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 120 + NZ_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 1.258869e-05 ; 0.390540 -1.258869e-05 0.000000e+00 1.457713e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 121 + NZ_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 1.473795e-06 ; 0.326615 -1.473795e-06 0.000000e+00 4.294427e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 103 122 + NZ_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 4.219712e-05 ; 0.431957 -4.219712e-05 0.000000e+00 1.654939e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 103 123 + NZ_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 2.804299e-06 ; 0.344603 -2.804299e-06 0.000000e+00 8.444275e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 124 + NZ_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 9.065294e-07 ; 0.313652 -9.065294e-07 0.000000e+00 9.629425e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 103 125 + NZ_GB_1_Protein_13 N_GB_1_Protein_17 1 0.000000e+00 1.547868e-06 ; 0.327953 -1.547868e-06 0.000000e+00 5.623975e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 103 126 + NZ_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 1.652374e-05 ; 0.399493 -1.652374e-05 0.000000e+00 3.554612e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 127 + NZ_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 1.022805e-05 ; 0.383839 -1.022805e-05 0.000000e+00 9.553505e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 128 + NZ_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 1.460167e-06 ; 0.326362 -1.460167e-06 0.000000e+00 3.917713e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 103 129 + NZ_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 1.259336e-05 ; 0.390552 -1.259336e-05 0.000000e+00 1.055149e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 103 130 + NZ_GB_1_Protein_13 CA_GB_1_Protein_18 1 0.000000e+00 1.420416e-05 ; 0.394489 -1.420416e-05 0.000000e+00 9.057700e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 134 + NZ_GB_1_Protein_13 CB_GB_1_Protein_18 1 0.000000e+00 1.601143e-05 ; 0.398446 -1.601143e-05 0.000000e+00 2.628140e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 135 + NZ_GB_1_Protein_13 OG1_GB_1_Protein_18 1 0.000000e+00 1.276370e-06 ; 0.322724 -1.276370e-06 0.000000e+00 1.135780e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 103 136 + NZ_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 5.958695e-06 ; 0.366941 -5.958695e-06 0.000000e+00 3.415105e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 103 137 + NZ_GB_1_Protein_13 CG_GB_1_Protein_19 1 0.000000e+00 6.782746e-06 ; 0.370923 -6.782746e-06 0.000000e+00 7.920950e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 103 143 + NZ_GB_1_Protein_13 CD_GB_1_Protein_19 1 0.000000e+00 2.948179e-06 ; 0.346043 -2.948179e-06 0.000000e+00 1.292865e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 103 144 + NZ_GB_1_Protein_13 OE1_GB_1_Protein_19 1 0.000000e+00 7.310811e-07 ; 0.308080 -7.310811e-07 0.000000e+00 9.330425e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 103 145 + NZ_GB_1_Protein_13 OE2_GB_1_Protein_19 1 0.000000e+00 7.468382e-07 ; 0.308628 -7.468382e-07 0.000000e+00 1.118270e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 103 146 + NZ_GB_1_Protein_13 CA_GB_1_Protein_20 1 0.000000e+00 1.399224e-05 ; 0.393995 -1.399224e-05 0.000000e+00 7.994125e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 103 150 + NZ_GB_1_Protein_13 CB_GB_1_Protein_20 1 0.000000e+00 5.197534e-06 ; 0.362785 -5.197534e-06 0.000000e+00 9.892650e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 103 151 + NZ_GB_1_Protein_13 CG2_GB_1_Protein_21 1 0.000000e+00 4.890036e-06 ; 0.360946 -4.890036e-06 0.000000e+00 5.996975e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 103 158 C_GB_1_Protein_13 O_GB_1_Protein_14 1 0.000000e+00 2.302145e-06 ; 0.338983 -2.302145e-06 9.980974e-01 8.837958e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 104 109 C_GB_1_Protein_13 N_GB_1_Protein_15 1 0.000000e+00 2.644392e-05 ; 0.415458 -2.644392e-05 4.957810e-01 9.280440e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 104 110 C_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 8.053972e-05 ; 0.455863 -8.053972e-05 9.943024e-02 6.417582e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 104 111 C_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 4.203112e-05 ; 0.431815 -4.203112e-05 5.339020e-03 1.395994e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 104 112 C_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 4.377052e-06 ; 0.357628 -4.377052e-06 2.492830e-03 9.209581e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 104 113 - C_GB_1_Protein_13 CE2_GB_1_Protein_33 1 0.000000e+00 3.194425e-06 ; 0.348364 -3.194425e-06 7.847750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 104 252 - C_GB_1_Protein_13 CZ_GB_1_Protein_33 1 0.000000e+00 3.647122e-06 ; 0.352232 -3.647122e-06 2.055750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 104 253 - C_GB_1_Protein_13 CB_GB_1_Protein_37 1 0.000000e+00 6.341324e-06 ; 0.368849 -6.341324e-06 4.535400e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 104 280 + C_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 3.193979e-06 ; 0.348360 -3.193979e-06 0.000000e+00 2.664870e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 104 114 + C_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 7.084666e-07 ; 0.307275 -7.084666e-07 0.000000e+00 7.167800e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 104 115 + C_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 7.471488e-07 ; 0.308639 -7.471488e-07 0.000000e+00 1.117797e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 104 116 + C_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 1.801387e-06 ; 0.332124 -1.801387e-06 0.000000e+00 4.465450e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 104 117 + C_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 6.057747e-07 ; 0.303291 -6.057747e-07 0.000000e+00 3.473398e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 104 118 + C_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 6.513083e-07 ; 0.305128 -6.513083e-07 0.000000e+00 4.933782e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 104 119 + C_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 5.672204e-06 ; 0.365437 -5.672204e-06 0.000000e+00 6.667712e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 104 120 + C_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 7.187937e-06 ; 0.372721 -7.187937e-06 0.000000e+00 1.147809e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 104 121 + C_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 6.949670e-07 ; 0.306782 -6.949670e-07 0.000000e+00 7.334620e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 104 122 + C_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 3.258353e-06 ; 0.348939 -3.258353e-06 0.000000e+00 1.322165e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 104 123 + C_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 9.327394e-07 ; 0.314398 -9.327394e-07 0.000000e+00 1.223892e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 104 125 + C_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 1.343449e-05 ; 0.392662 -1.343449e-05 0.000000e+00 5.733200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 104 128 + C_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 5.599313e-06 ; 0.365043 -5.599313e-06 0.000000e+00 1.894540e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 104 130 + C_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 4.962113e-06 ; 0.361387 -4.962113e-06 0.000000e+00 6.718225e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 104 137 O_GB_1_Protein_13 O_GB_1_Protein_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 105 O_GB_1_Protein_13 C_GB_1_Protein_14 1 0.000000e+00 1.109907e-06 ; 0.318988 -1.109907e-06 9.991188e-01 9.978965e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 108 O_GB_1_Protein_13 O_GB_1_Protein_14 1 0.000000e+00 2.895534e-06 ; 0.345523 -2.895534e-06 9.691098e-01 9.629140e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 105 109 @@ -5126,12 +6414,24 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_13 CA_GB_1_Protein_15 1 0.000000e+00 1.713469e-05 ; 0.400703 -1.713469e-05 3.872767e-02 2.578988e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 105 111 O_GB_1_Protein_13 CB_GB_1_Protein_15 1 0.000000e+00 5.263761e-06 ; 0.363168 -5.263761e-06 1.232063e-02 4.708546e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 105 112 O_GB_1_Protein_13 CG_GB_1_Protein_15 1 0.000000e+00 2.131208e-06 ; 0.336810 -2.131208e-06 3.784670e-03 5.873632e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 105 113 - O_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 1.148774e-06 ; 0.319904 -1.148774e-06 2.070325e-04 4.127742e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 114 + O_GB_1_Protein_13 CD_GB_1_Protein_15 1 0.000000e+00 1.063478e-06 ; 0.317854 -1.063478e-06 2.070325e-04 4.127742e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 114 O_GB_1_Protein_13 OE1_GB_1_Protein_15 1 0.000000e+00 1.833158e-06 ; 0.332608 -1.833158e-06 2.446420e-03 1.627019e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 105 115 O_GB_1_Protein_13 OE2_GB_1_Protein_15 1 0.000000e+00 2.353644e-06 ; 0.339608 -2.353644e-06 2.068065e-03 1.796481e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 105 116 + O_GB_1_Protein_13 C_GB_1_Protein_15 1 0.000000e+00 5.446756e-07 ; 0.300616 -5.446756e-07 0.000000e+00 2.152527e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 117 O_GB_1_Protein_13 O_GB_1_Protein_15 1 0.000000e+00 6.378732e-06 ; 0.369030 -6.378732e-06 1.253362e-03 1.327535e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 105 118 - O_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 125 + O_GB_1_Protein_13 N_GB_1_Protein_16 1 0.000000e+00 2.665446e-07 ; 0.283235 -2.665446e-07 0.000000e+00 7.360795e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 105 119 + O_GB_1_Protein_13 CA_GB_1_Protein_16 1 0.000000e+00 2.310507e-06 ; 0.339085 -2.310507e-06 0.000000e+00 1.200758e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 105 120 + O_GB_1_Protein_13 CB_GB_1_Protein_16 1 0.000000e+00 3.499249e-06 ; 0.351019 -3.499249e-06 0.000000e+00 1.803497e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 105 121 + O_GB_1_Protein_13 OG1_GB_1_Protein_16 1 0.000000e+00 7.304024e-07 ; 0.308056 -7.304024e-07 0.000000e+00 1.139759e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 105 122 + O_GB_1_Protein_13 CG2_GB_1_Protein_16 1 0.000000e+00 2.031596e-06 ; 0.335470 -2.031596e-06 0.000000e+00 1.734043e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 105 123 + O_GB_1_Protein_13 C_GB_1_Protein_16 1 0.000000e+00 8.966951e-07 ; 0.313367 -8.966951e-07 0.000000e+00 8.753525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 124 + O_GB_1_Protein_13 O_GB_1_Protein_16 1 0.000000e+00 6.171012e-06 ; 0.368013 -6.171012e-06 0.000000e+00 1.412708e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 105 125 + O_GB_1_Protein_13 CA_GB_1_Protein_17 1 0.000000e+00 4.536675e-06 ; 0.358697 -4.536675e-06 0.000000e+00 9.302150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 105 127 + O_GB_1_Protein_13 CB_GB_1_Protein_17 1 0.000000e+00 4.768174e-06 ; 0.360188 -4.768174e-06 0.000000e+00 1.427952e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 105 128 + O_GB_1_Protein_13 OG1_GB_1_Protein_17 1 0.000000e+00 4.123797e-07 ; 0.293725 -4.123797e-07 0.000000e+00 1.289847e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 105 129 + O_GB_1_Protein_13 CG2_GB_1_Protein_17 1 0.000000e+00 1.838845e-06 ; 0.332694 -1.838845e-06 0.000000e+00 2.535212e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 105 130 O_GB_1_Protein_13 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 132 + O_GB_1_Protein_13 CG2_GB_1_Protein_18 1 0.000000e+00 1.608100e-06 ; 0.328998 -1.608100e-06 0.000000e+00 7.792250e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 105 137 O_GB_1_Protein_13 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 139 O_GB_1_Protein_13 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 105 145 O_GB_1_Protein_13 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 105 146 @@ -5154,7 +6454,6 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_13 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 235 O_GB_1_Protein_13 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 241 O_GB_1_Protein_13 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 244 - O_GB_1_Protein_13 CE2_GB_1_Protein_33 1 0.000000e+00 9.944077e-07 ; 0.316080 -9.944077e-07 9.643000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 105 252 O_GB_1_Protein_13 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 256 O_GB_1_Protein_13 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 261 O_GB_1_Protein_13 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 105 266 @@ -5197,11 +6496,18 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 N_GB_1_Protein_14 CA_GB_1_Protein_15 1 0.000000e+00 2.468476e-05 ; 0.413081 -2.468476e-05 1.000000e+00 9.998842e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 106 111 N_GB_1_Protein_14 CB_GB_1_Protein_15 1 0.000000e+00 3.335516e-05 ; 0.423575 -3.335516e-05 8.806330e-03 2.390553e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 106 112 N_GB_1_Protein_14 CG_GB_1_Protein_15 1 0.000000e+00 2.173641e-05 ; 0.408726 -2.173641e-05 5.339175e-03 1.188009e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 106 113 - N_GB_1_Protein_14 CD_GB_1_Protein_15 1 0.000000e+00 2.081606e-06 ; 0.336150 -2.081606e-06 1.369900e-04 2.549752e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 106 114 - N_GB_1_Protein_14 OE2_GB_1_Protein_15 1 0.000000e+00 6.917586e-07 ; 0.306664 -6.917586e-07 5.470000e-06 2.211520e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 106 116 - N_GB_1_Protein_14 CE1_GB_1_Protein_33 1 0.000000e+00 2.186662e-06 ; 0.337532 -2.186662e-06 1.439000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 106 251 - N_GB_1_Protein_14 CE2_GB_1_Protein_33 1 0.000000e+00 1.546374e-06 ; 0.327926 -1.546374e-06 3.765775e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 106 252 - N_GB_1_Protein_14 CB_GB_1_Protein_37 1 0.000000e+00 3.829876e-06 ; 0.353670 -3.829876e-06 3.317300e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 106 280 + N_GB_1_Protein_14 CD_GB_1_Protein_15 1 0.000000e+00 1.845049e-06 ; 0.332788 -1.845049e-06 1.369900e-04 2.549752e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 106 114 + N_GB_1_Protein_14 OE1_GB_1_Protein_15 1 0.000000e+00 4.496647e-07 ; 0.295852 -4.496647e-07 0.000000e+00 1.535377e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 106 115 + N_GB_1_Protein_14 OE2_GB_1_Protein_15 1 0.000000e+00 4.681012e-07 ; 0.296844 -4.681012e-07 5.470000e-06 2.211520e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 106 116 + N_GB_1_Protein_14 C_GB_1_Protein_15 1 0.000000e+00 1.043082e-06 ; 0.317341 -1.043082e-06 0.000000e+00 5.201999e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 106 117 + N_GB_1_Protein_14 O_GB_1_Protein_15 1 0.000000e+00 2.776753e-07 ; 0.284203 -2.776753e-07 0.000000e+00 1.732619e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 106 118 + N_GB_1_Protein_14 N_GB_1_Protein_16 1 0.000000e+00 4.460812e-07 ; 0.295654 -4.460812e-07 0.000000e+00 6.725827e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 106 119 + N_GB_1_Protein_14 CA_GB_1_Protein_16 1 0.000000e+00 9.522116e-06 ; 0.381558 -9.522116e-06 0.000000e+00 3.302957e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 106 120 + N_GB_1_Protein_14 CB_GB_1_Protein_16 1 0.000000e+00 3.671000e-06 ; 0.352424 -3.671000e-06 0.000000e+00 7.136415e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 106 121 + N_GB_1_Protein_14 OG1_GB_1_Protein_16 1 0.000000e+00 8.553326e-07 ; 0.312137 -8.553326e-07 0.000000e+00 4.273492e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 106 122 + N_GB_1_Protein_14 CG2_GB_1_Protein_16 1 0.000000e+00 1.428988e-06 ; 0.325776 -1.428988e-06 0.000000e+00 6.628205e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 106 123 + N_GB_1_Protein_14 CB_GB_1_Protein_17 1 0.000000e+00 8.539942e-06 ; 0.378113 -8.539942e-06 0.000000e+00 1.218717e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 106 128 + N_GB_1_Protein_14 CG2_GB_1_Protein_17 1 0.000000e+00 3.034509e-06 ; 0.346876 -3.034509e-06 0.000000e+00 1.036332e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 106 130 CA_GB_1_Protein_14 CB_GB_1_Protein_15 1 0.000000e+00 1.097284e-05 ; 0.386094 -1.097284e-05 9.999869e-01 9.999955e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 107 112 CA_GB_1_Protein_14 CG_GB_1_Protein_15 1 0.000000e+00 1.723360e-05 ; 0.400896 -1.723360e-05 4.971422e-01 6.909882e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 107 113 CA_GB_1_Protein_14 CD_GB_1_Protein_15 1 0.000000e+00 6.551813e-06 ; 0.369854 -6.551813e-06 1.304679e-02 2.656530e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 114 @@ -5214,6 +6520,19 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CA_GB_1_Protein_14 CB_GB_1_Protein_16 1 0.000000e+00 2.250718e-04 ; 0.496623 -2.250718e-04 1.050983e-02 1.301185e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 107 121 CA_GB_1_Protein_14 OG1_GB_1_Protein_16 1 0.000000e+00 2.305367e-06 ; 0.339022 -2.305367e-06 7.250050e-04 3.972927e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 107 122 CA_GB_1_Protein_14 CG2_GB_1_Protein_16 1 0.000000e+00 1.080821e-05 ; 0.385608 -1.080821e-05 7.010950e-04 7.427592e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 107 123 + CA_GB_1_Protein_14 C_GB_1_Protein_16 1 0.000000e+00 2.830302e-06 ; 0.344868 -2.830302e-06 0.000000e+00 7.759470e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 124 + CA_GB_1_Protein_14 O_GB_1_Protein_16 1 0.000000e+00 1.254849e-06 ; 0.322267 -1.254849e-06 0.000000e+00 1.492450e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 107 125 + CA_GB_1_Protein_14 N_GB_1_Protein_17 1 0.000000e+00 4.312803e-06 ; 0.357188 -4.312803e-06 0.000000e+00 1.733490e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 107 126 + CA_GB_1_Protein_14 CA_GB_1_Protein_17 1 0.000000e+00 1.522620e-05 ; 0.396780 -1.522620e-05 0.000000e+00 7.125262e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 107 127 + CA_GB_1_Protein_14 CB_GB_1_Protein_17 1 0.000000e+00 2.875741e-05 ; 0.418372 -2.875741e-05 0.000000e+00 1.184527e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 107 128 + CA_GB_1_Protein_14 OG1_GB_1_Protein_17 1 0.000000e+00 1.075728e-05 ; 0.385456 -1.075728e-05 0.000000e+00 5.088885e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 107 129 + CA_GB_1_Protein_14 CG2_GB_1_Protein_17 1 0.000000e+00 1.240717e-05 ; 0.390067 -1.240717e-05 0.000000e+00 9.258577e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 107 130 + CA_GB_1_Protein_14 C_GB_1_Protein_17 1 0.000000e+00 6.721542e-06 ; 0.370643 -6.721542e-06 0.000000e+00 7.325625e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 131 + CA_GB_1_Protein_14 O_GB_1_Protein_17 1 0.000000e+00 2.220347e-06 ; 0.337962 -2.220347e-06 0.000000e+00 9.991375e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 107 132 + CA_GB_1_Protein_14 CA_GB_1_Protein_18 1 0.000000e+00 3.208440e-05 ; 0.422206 -3.208440e-05 0.000000e+00 4.885600e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 107 134 + CA_GB_1_Protein_14 CB_GB_1_Protein_18 1 0.000000e+00 3.292803e-05 ; 0.423120 -3.292803e-05 0.000000e+00 5.990650e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 107 135 + CA_GB_1_Protein_14 CG2_GB_1_Protein_18 1 0.000000e+00 1.303010e-05 ; 0.391663 -1.303010e-05 0.000000e+00 1.254062e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 107 137 + CA_GB_1_Protein_14 OE2_GB_1_Protein_19 1 0.000000e+00 1.689185e-06 ; 0.330349 -1.689185e-06 0.000000e+00 6.001375e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 107 146 CA_GB_1_Protein_14 CE1_GB_1_Protein_33 1 1.895526e-03 6.975945e-06 ; 0.392927 1.287646e-01 3.092614e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 251 CA_GB_1_Protein_14 CE2_GB_1_Protein_33 1 1.984709e-03 6.688444e-06 ; 0.387202 1.472342e-01 5.659662e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 252 CA_GB_1_Protein_14 CZ_GB_1_Protein_33 1 2.537556e-03 1.060310e-05 ; 0.401331 1.518233e-01 6.576650e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 107 253 @@ -5231,12 +6550,18 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 C_GB_1_Protein_14 CB_GB_1_Protein_16 1 0.000000e+00 5.286872e-05 ; 0.440149 -5.286872e-05 7.028705e-02 2.688060e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 108 121 C_GB_1_Protein_14 OG1_GB_1_Protein_16 1 0.000000e+00 8.341821e-07 ; 0.311486 -8.341821e-07 2.227192e-03 5.361550e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 108 122 C_GB_1_Protein_14 CG2_GB_1_Protein_16 1 0.000000e+00 4.147419e-05 ; 0.431335 -4.147419e-05 8.158302e-03 1.310871e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 108 123 - C_GB_1_Protein_14 CD1_GB_1_Protein_33 1 0.000000e+00 2.745549e-06 ; 0.343995 -2.745549e-06 2.962175e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 108 249 + C_GB_1_Protein_14 C_GB_1_Protein_16 1 0.000000e+00 1.682641e-06 ; 0.330242 -1.682641e-06 0.000000e+00 2.916047e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 108 124 + C_GB_1_Protein_14 O_GB_1_Protein_16 1 0.000000e+00 6.159718e-07 ; 0.303713 -6.159718e-07 0.000000e+00 2.576112e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 108 125 + C_GB_1_Protein_14 N_GB_1_Protein_17 1 0.000000e+00 1.938846e-06 ; 0.334166 -1.938846e-06 0.000000e+00 4.113330e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 108 126 + C_GB_1_Protein_14 CA_GB_1_Protein_17 1 0.000000e+00 5.788290e-06 ; 0.366055 -5.788290e-06 0.000000e+00 6.012835e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 108 127 + C_GB_1_Protein_14 CB_GB_1_Protein_17 1 0.000000e+00 8.365928e-06 ; 0.377465 -8.365928e-06 0.000000e+00 9.420497e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 108 128 + C_GB_1_Protein_14 OG1_GB_1_Protein_17 1 0.000000e+00 8.815694e-07 ; 0.312923 -8.815694e-07 0.000000e+00 4.824922e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 108 129 + C_GB_1_Protein_14 CG2_GB_1_Protein_17 1 0.000000e+00 4.563356e-06 ; 0.358873 -4.563356e-06 0.000000e+00 9.260192e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 108 130 + C_GB_1_Protein_14 O_GB_1_Protein_17 1 0.000000e+00 8.769071e-07 ; 0.312785 -8.769071e-07 0.000000e+00 7.282350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 108 132 C_GB_1_Protein_14 CE1_GB_1_Protein_33 1 1.519604e-03 4.920849e-06 ; 0.384638 1.173169e-01 2.126408e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 108 251 C_GB_1_Protein_14 CE2_GB_1_Protein_33 1 1.520446e-03 4.275322e-06 ; 0.375693 1.351803e-01 3.815019e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 108 252 C_GB_1_Protein_14 CZ_GB_1_Protein_33 1 2.342266e-03 1.002302e-05 ; 0.402928 1.368402e-01 4.027967e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 108 253 C_GB_1_Protein_14 OH_GB_1_Protein_33 1 7.544577e-04 9.460226e-07 ; 0.328381 1.504209e-01 6.281688e-02 1.969075e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 108 254 - C_GB_1_Protein_14 OD1_GB_1_Protein_37 1 0.000000e+00 8.599774e-07 ; 0.312277 -8.599774e-07 3.365825e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 108 282 O_GB_1_Protein_14 O_GB_1_Protein_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 109 O_GB_1_Protein_14 CB_GB_1_Protein_15 1 0.000000e+00 2.976830e-06 ; 0.346322 -2.976830e-06 9.999955e-01 9.999733e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 109 112 O_GB_1_Protein_14 CG_GB_1_Protein_15 1 0.000000e+00 4.801777e-06 ; 0.360399 -4.801777e-06 7.766848e-01 6.757470e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 109 113 @@ -5250,10 +6575,16 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_14 CB_GB_1_Protein_16 1 0.000000e+00 1.902101e-05 ; 0.404206 -1.902101e-05 2.281841e-02 2.194916e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 109 121 O_GB_1_Protein_14 OG1_GB_1_Protein_16 1 0.000000e+00 1.195511e-06 ; 0.320969 -1.195511e-06 1.827967e-03 6.841391e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 109 122 O_GB_1_Protein_14 CG2_GB_1_Protein_16 1 0.000000e+00 2.250027e-05 ; 0.409904 -2.250027e-05 1.045708e-02 1.416185e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 109 123 - O_GB_1_Protein_14 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 125 - O_GB_1_Protein_14 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 132 + O_GB_1_Protein_14 C_GB_1_Protein_16 1 0.000000e+00 5.263693e-07 ; 0.299760 -5.263693e-07 0.000000e+00 1.714517e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 109 124 + O_GB_1_Protein_14 O_GB_1_Protein_16 1 0.000000e+00 7.134331e-06 ; 0.372488 -7.134331e-06 0.000000e+00 6.245811e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 109 125 + O_GB_1_Protein_14 N_GB_1_Protein_17 1 0.000000e+00 6.099545e-07 ; 0.303465 -6.099545e-07 0.000000e+00 3.674318e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 109 126 + O_GB_1_Protein_14 CA_GB_1_Protein_17 1 0.000000e+00 2.459042e-06 ; 0.340850 -2.459042e-06 0.000000e+00 5.941342e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 109 127 + O_GB_1_Protein_14 CB_GB_1_Protein_17 1 0.000000e+00 2.938265e-06 ; 0.345945 -2.938265e-06 0.000000e+00 7.620510e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 109 128 + O_GB_1_Protein_14 OG1_GB_1_Protein_17 1 0.000000e+00 4.096366e-07 ; 0.293562 -4.096366e-07 0.000000e+00 4.979112e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 109 129 + O_GB_1_Protein_14 CG2_GB_1_Protein_17 1 0.000000e+00 9.979695e-06 ; 0.383054 -9.979695e-06 0.000000e+00 8.577725e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 109 130 + O_GB_1_Protein_14 O_GB_1_Protein_17 1 0.000000e+00 3.616013e-06 ; 0.351981 -3.616013e-06 0.000000e+00 2.219327e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 109 132 O_GB_1_Protein_14 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 139 - O_GB_1_Protein_14 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 109 145 + O_GB_1_Protein_14 OE1_GB_1_Protein_19 1 0.000000e+00 2.588046e-06 ; 0.342306 -2.588046e-06 0.000000e+00 7.584725e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 109 145 O_GB_1_Protein_14 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 109 146 O_GB_1_Protein_14 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 148 O_GB_1_Protein_14 O_GB_1_Protein_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 153 @@ -5274,8 +6605,6 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 O_GB_1_Protein_14 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 235 O_GB_1_Protein_14 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 241 O_GB_1_Protein_14 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 244 - O_GB_1_Protein_14 CD1_GB_1_Protein_33 1 0.000000e+00 9.235047e-07 ; 0.314138 -9.235047e-07 1.864425e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 109 249 - O_GB_1_Protein_14 CD2_GB_1_Protein_33 1 0.000000e+00 8.427580e-07 ; 0.311752 -8.427580e-07 3.950300e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 109 250 O_GB_1_Protein_14 CE2_GB_1_Protein_33 1 3.825935e-04 4.901628e-07 ; 0.329559 7.465773e-02 5.265410e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 109 252 O_GB_1_Protein_14 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 256 O_GB_1_Protein_14 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 109 261 @@ -5323,11 +6652,20 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 N_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 1.304618e-05 ; 0.391703 -1.304618e-05 7.438966e-01 3.404819e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 110 121 N_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 3.082199e-07 ; 0.286685 -3.082199e-07 3.628187e-03 4.270532e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 110 122 N_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 1.572801e-05 ; 0.397853 -1.572801e-05 1.473039e-02 1.087889e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 110 123 + N_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 1.027080e-06 ; 0.316933 -1.027080e-06 0.000000e+00 4.548611e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 110 124 + N_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 2.950183e-07 ; 0.285641 -2.950183e-07 0.000000e+00 2.198716e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 110 125 + N_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 4.363121e-07 ; 0.295109 -4.363121e-07 0.000000e+00 9.122192e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 110 126 + N_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 3.003821e-06 ; 0.346582 -3.003821e-06 0.000000e+00 4.821382e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 110 127 + N_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 3.489965e-06 ; 0.350942 -3.489965e-06 0.000000e+00 5.962610e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 110 128 + N_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 7.949749e-07 ; 0.310239 -7.949749e-07 0.000000e+00 2.121567e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 110 129 + N_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 3.506221e-06 ; 0.351078 -3.506221e-06 0.000000e+00 3.888710e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 110 130 + N_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 5.094768e-07 ; 0.298947 -5.094768e-07 0.000000e+00 7.345700e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 110 132 + N_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 7.635815e-06 ; 0.374603 -7.635815e-06 0.000000e+00 4.867550e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 110 135 + N_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 2.837201e-06 ; 0.344938 -2.837201e-06 0.000000e+00 5.960425e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 110 137 N_GB_1_Protein_15 CE1_GB_1_Protein_33 1 7.525807e-04 1.176456e-06 ; 0.340673 1.203567e-01 2.348791e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 110 251 N_GB_1_Protein_15 CE2_GB_1_Protein_33 1 8.665074e-04 1.390303e-06 ; 0.342155 1.350128e-01 3.794172e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 110 252 N_GB_1_Protein_15 CZ_GB_1_Protein_33 1 1.058901e-03 1.994360e-06 ; 0.351419 1.405553e-01 4.548615e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 110 253 N_GB_1_Protein_15 OH_GB_1_Protein_33 1 2.946921e-04 1.409488e-07 ; 0.279650 1.540336e-01 7.069925e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 110 254 - N_GB_1_Protein_15 OD1_GB_1_Protein_37 1 0.000000e+00 7.157106e-07 ; 0.307535 -7.157106e-07 1.047000e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 110 282 CA_GB_1_Protein_15 OE1_GB_1_Protein_15 1 0.000000e+00 5.698082e-05 ; 0.442905 -5.698082e-05 9.814539e-01 9.788340e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 111 115 CA_GB_1_Protein_15 OE2_GB_1_Protein_15 1 0.000000e+00 3.802148e-05 ; 0.428222 -3.802148e-05 9.814625e-01 9.795246e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 111 116 CA_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 3.821163e-05 ; 0.428400 -3.821163e-05 1.000000e+00 9.999909e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 121 @@ -5337,9 +6675,17 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CA_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 9.384351e-06 ; 0.381095 -9.384351e-06 9.505407e-01 7.509701e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 111 125 CA_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 9.781572e-05 ; 0.463305 -9.781572e-05 5.448655e-03 5.247349e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 111 126 CA_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 5.202974e-05 ; 0.439563 -5.202974e-05 3.602540e-03 5.162096e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 127 - CA_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 7.188318e-05 ; 0.451564 -7.188318e-05 2.226800e-04 2.269149e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 128 + CA_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 6.574248e-05 ; 0.448216 -6.574248e-05 2.226800e-04 2.269149e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 128 + CA_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 5.365951e-06 ; 0.363751 -5.365951e-06 0.000000e+00 7.723323e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 111 129 CA_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 2.040029e-04 ; 0.492572 -2.040029e-04 4.634612e-03 1.248021e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 111 130 - CA_GB_1_Protein_15 CG_GB_1_Protein_33 1 0.000000e+00 1.448683e-05 ; 0.395137 -1.448683e-05 1.964900e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 111 248 + CA_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 7.517811e-06 ; 0.374117 -7.517811e-06 0.000000e+00 1.914473e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 111 131 + CA_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 3.097125e-06 ; 0.347467 -3.097125e-06 0.000000e+00 2.434468e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 111 132 + CA_GB_1_Protein_15 N_GB_1_Protein_18 1 0.000000e+00 9.248729e-06 ; 0.380633 -9.248729e-06 0.000000e+00 2.502522e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 111 133 + CA_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 2.793371e-05 ; 0.417360 -2.793371e-05 0.000000e+00 6.092092e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 134 + CA_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 3.893239e-05 ; 0.429068 -3.893239e-05 0.000000e+00 9.215592e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 111 135 + CA_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 7.247268e-06 ; 0.372976 -7.247268e-06 0.000000e+00 3.471775e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 111 136 + CA_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 1.748607e-05 ; 0.401382 -1.748607e-05 0.000000e+00 7.270447e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 111 137 + CA_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 3.215229e-05 ; 0.422280 -3.215229e-05 0.000000e+00 4.966425e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 111 143 CA_GB_1_Protein_15 CD1_GB_1_Protein_33 1 3.833733e-03 4.429857e-05 ; 0.475475 8.294573e-02 6.905737e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 111 249 CA_GB_1_Protein_15 CD2_GB_1_Protein_33 1 4.402509e-03 4.665166e-05 ; 0.468664 1.038660e-01 1.369307e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 111 250 CA_GB_1_Protein_15 CE1_GB_1_Protein_33 1 3.709223e-03 2.381710e-05 ; 0.431123 1.444165e-01 5.161190e-02 1.998125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 111 251 @@ -5348,20 +6694,32 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CA_GB_1_Protein_15 OH_GB_1_Protein_33 1 1.904594e-03 5.622792e-06 ; 0.378755 1.612846e-01 8.963060e-02 2.000650e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 111 254 CB_GB_1_Protein_15 CA_GB_1_Protein_16 1 0.000000e+00 2.282944e-05 ; 0.410401 -2.282944e-05 9.999983e-01 9.999875e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 120 CB_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 3.848545e-05 ; 0.428655 -3.848545e-05 9.968348e-01 8.772539e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 121 + CB_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 2.312775e-06 ; 0.339113 -2.312775e-06 0.000000e+00 5.668826e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 112 122 CB_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 8.426766e-06 ; 0.377693 -8.426766e-06 2.296388e-03 1.284351e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 112 123 CB_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 1.307209e-05 ; 0.391768 -1.307209e-05 5.027590e-01 6.533822e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 112 124 CB_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 9.119867e-06 ; 0.380189 -9.119867e-06 9.883220e-02 3.165885e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 112 125 - CB_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 4.175364e-06 ; 0.356225 -4.175364e-06 2.452800e-04 1.189831e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 112 126 + CB_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 3.877232e-06 ; 0.354033 -3.877232e-06 2.452800e-04 1.189831e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 112 126 CB_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 2.966407e-05 ; 0.419455 -2.966407e-05 5.760250e-04 1.613790e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 127 CB_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 3.432186e-05 ; 0.424585 -3.432186e-05 7.273975e-04 1.263521e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 128 CB_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 4.586214e-06 ; 0.359022 -4.586214e-06 7.207575e-04 6.232241e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 112 129 CB_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 1.993594e-04 ; 0.491628 -1.993594e-04 1.088774e-02 8.043937e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 112 130 - CB_GB_1_Protein_15 CE1_GB_1_Protein_33 1 0.000000e+00 8.681251e-06 ; 0.378630 -8.681251e-06 2.648000e-05 2.268000e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 112 251 - CB_GB_1_Protein_15 CE2_GB_1_Protein_33 1 0.000000e+00 7.439780e-06 ; 0.373792 -7.439780e-06 1.195275e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 112 252 + CB_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 4.046959e-06 ; 0.355299 -4.046959e-06 0.000000e+00 1.838990e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 112 131 + CB_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 3.977126e-06 ; 0.354784 -3.977126e-06 0.000000e+00 2.778509e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 112 132 + CB_GB_1_Protein_15 N_GB_1_Protein_18 1 0.000000e+00 4.548210e-06 ; 0.358773 -4.548210e-06 0.000000e+00 2.836442e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 112 133 + CB_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 1.566994e-05 ; 0.397731 -1.566994e-05 0.000000e+00 6.822950e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 134 + CB_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 1.879870e-05 ; 0.403810 -1.879870e-05 0.000000e+00 8.350293e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 112 135 + CB_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 3.582156e-06 ; 0.351705 -3.582156e-06 0.000000e+00 4.155997e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 112 136 + CB_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 1.335376e-05 ; 0.392464 -1.335376e-05 0.000000e+00 6.952095e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 112 137 + CB_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 1.770722e-05 ; 0.401802 -1.770722e-05 0.000000e+00 1.416265e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 112 143 + CB_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 1.657101e-06 ; 0.329822 -1.657101e-06 0.000000e+00 5.159225e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 112 145 + CB_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 1.698075e-06 ; 0.330494 -1.698075e-06 0.000000e+00 6.258150e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 112 146 + CB_GB_1_Protein_15 CB_GB_1_Protein_20 1 0.000000e+00 1.250198e-05 ; 0.390315 -1.250198e-05 0.000000e+00 8.814975e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 112 151 CG_GB_1_Protein_15 O_GB_1_Protein_15 1 0.000000e+00 3.323521e-06 ; 0.349516 -3.323521e-06 9.964886e-01 9.674670e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 113 118 CG_GB_1_Protein_15 N_GB_1_Protein_16 1 0.000000e+00 2.713500e-06 ; 0.343659 -2.713500e-06 9.998108e-01 9.867661e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 113 119 CG_GB_1_Protein_15 CA_GB_1_Protein_16 1 0.000000e+00 1.506487e-05 ; 0.396428 -1.506487e-05 9.836178e-01 7.959546e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 113 120 CG_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 8.995362e-05 ; 0.460082 -8.995362e-05 6.349456e-01 2.827038e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 113 121 + CG_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 2.957196e-06 ; 0.346131 -2.957196e-06 0.000000e+00 4.610624e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 113 122 + CG_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 1.455339e-05 ; 0.395288 -1.455339e-05 0.000000e+00 6.441737e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 113 123 CG_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 1.103543e-05 ; 0.386277 -1.103543e-05 5.146267e-01 2.856147e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 113 124 CG_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 1.028130e-05 ; 0.384005 -1.028130e-05 2.679021e-01 2.263041e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 113 125 CG_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 1.681374e-05 ; 0.400072 -1.681374e-05 1.259980e-02 5.906069e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 113 126 @@ -5369,37 +6727,71 @@ CD2_GB_1_Protein_12 O2_GB_1_Protein_56 1 0.000000e+00 1.411547e-06 ; 0.3254 CG_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 1.807473e-04 ; 0.487629 -1.807473e-04 5.526616e-02 9.693939e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 113 128 CG_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 1.118860e-05 ; 0.386721 -1.118860e-05 2.169073e-02 4.209065e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 113 129 CG_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 2.511042e-05 ; 0.413670 -2.511042e-05 1.758814e-01 6.700032e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 113 130 - CG_GB_1_Protein_15 OH_GB_1_Protein_33 1 0.000000e+00 4.179692e-06 ; 0.356256 -4.179692e-06 9.670000e-06 2.000825e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 113 254 + CG_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 3.955286e-06 ; 0.354621 -3.955286e-06 0.000000e+00 8.731702e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 113 131 + CG_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 4.789995e-06 ; 0.360325 -4.789995e-06 0.000000e+00 1.403860e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 113 132 + CG_GB_1_Protein_15 N_GB_1_Protein_18 1 0.000000e+00 3.960525e-06 ; 0.354660 -3.960525e-06 0.000000e+00 8.296550e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 113 133 + CG_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 4.034311e-05 ; 0.430342 -4.034311e-05 0.000000e+00 3.596177e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 113 134 + CG_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 2.087053e-05 ; 0.407344 -2.087053e-05 0.000000e+00 6.007142e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 113 135 + CG_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 3.501612e-06 ; 0.351039 -3.501612e-06 0.000000e+00 3.326930e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 113 136 + CG_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 7.802108e-06 ; 0.375276 -7.802108e-06 0.000000e+00 8.266510e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 113 137 + CG_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 1.895664e-05 ; 0.404092 -1.895664e-05 0.000000e+00 2.638760e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 113 143 + CG_GB_1_Protein_15 CD_GB_1_Protein_19 1 0.000000e+00 7.219555e-06 ; 0.372857 -7.219555e-06 0.000000e+00 1.340960e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 113 144 + CG_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 1.837168e-06 ; 0.332669 -1.837168e-06 0.000000e+00 1.205390e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 113 145 + CG_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 1.791960e-06 ; 0.331979 -1.791960e-06 0.000000e+00 9.740900e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 113 146 CD_GB_1_Protein_15 C_GB_1_Protein_15 1 0.000000e+00 3.130115e-06 ; 0.347774 -3.130115e-06 9.336010e-01 7.159908e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 114 117 CD_GB_1_Protein_15 O_GB_1_Protein_15 1 0.000000e+00 1.268574e-06 ; 0.322559 -1.268574e-06 5.483963e-02 1.252527e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 114 118 CD_GB_1_Protein_15 N_GB_1_Protein_16 1 0.000000e+00 2.671390e-06 ; 0.343211 -2.671390e-06 1.289308e-01 9.965607e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 114 119 CD_GB_1_Protein_15 CA_GB_1_Protein_16 1 0.000000e+00 1.521156e-05 ; 0.396748 -1.521156e-05 1.531954e-01 6.393608e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 120 - CD_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 7.211374e-06 ; 0.372822 -7.211374e-06 4.558375e-04 1.198179e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 121 + CD_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 7.204779e-06 ; 0.372794 -7.204779e-06 4.558375e-04 1.198179e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 121 + CD_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 1.423362e-06 ; 0.325669 -1.423362e-06 0.000000e+00 3.043805e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 114 122 + CD_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 2.913437e-06 ; 0.345701 -2.913437e-06 0.000000e+00 9.395225e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 114 123 CD_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 8.819729e-07 ; 0.312935 -8.819729e-07 1.101355e-03 7.708862e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 114 124 - CD_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 6.272167e-07 ; 0.304171 -6.272167e-07 3.253275e-04 3.075302e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 114 125 - CD_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 2.145476e-06 ; 0.336998 -2.145476e-06 3.741500e-05 9.644600e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 114 126 + CD_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 5.905246e-07 ; 0.302647 -5.905246e-07 3.253275e-04 3.075302e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 114 125 + CD_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 1.654374e-06 ; 0.329776 -1.654374e-06 3.741500e-05 9.644600e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 114 126 CD_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 7.368632e-06 ; 0.373493 -7.368632e-06 5.508275e-04 1.513286e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 127 CD_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 6.165012e-05 ; 0.445822 -6.165012e-05 5.646542e-03 3.311882e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 128 CD_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 1.647334e-06 ; 0.329659 -1.647334e-06 6.538510e-03 1.998990e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 114 129 CD_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 6.211784e-06 ; 0.368215 -6.211784e-06 3.794977e-02 2.911216e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 114 130 + CD_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 2.916878e-06 ; 0.345735 -2.916878e-06 0.000000e+00 1.173722e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 114 131 + CD_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 5.571859e-07 ; 0.301185 -5.571859e-07 0.000000e+00 4.951055e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 114 132 + CD_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 1.369157e-05 ; 0.393282 -1.369157e-05 0.000000e+00 6.670750e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 134 + CD_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 1.630899e-05 ; 0.399058 -1.630899e-05 0.000000e+00 3.118015e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 114 135 + CD_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 1.357016e-06 ; 0.324376 -1.357016e-06 0.000000e+00 1.947135e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 114 136 + CD_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 3.035419e-06 ; 0.346884 -3.035419e-06 0.000000e+00 5.137220e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 114 137 + CD_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 7.839639e-06 ; 0.375426 -7.839639e-06 0.000000e+00 2.846737e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 114 143 + CD_GB_1_Protein_15 CD_GB_1_Protein_19 1 0.000000e+00 3.081861e-06 ; 0.347324 -3.081861e-06 0.000000e+00 1.912450e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 114 144 + CD_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 7.643033e-07 ; 0.309223 -7.643033e-07 0.000000e+00 1.361267e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 114 145 + CD_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 7.471659e-07 ; 0.308639 -7.471659e-07 0.000000e+00 1.118017e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 114 146 + CD_GB_1_Protein_15 CB_GB_1_Protein_20 1 0.000000e+00 5.253628e-06 ; 0.363110 -5.253628e-06 0.000000e+00 1.079545e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 114 151 OE1_GB_1_Protein_15 OE1_GB_1_Protein_15 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 115 115 OE1_GB_1_Protein_15 OE2_GB_1_Protein_15 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 115 116 OE1_GB_1_Protein_15 C_GB_1_Protein_15 1 0.000000e+00 1.187813e-06 ; 0.320796 -1.187813e-06 1.446847e-02 4.200462e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 115 117 OE1_GB_1_Protein_15 O_GB_1_Protein_15 1 0.000000e+00 2.866715e-06 ; 0.345235 -2.866715e-06 8.600419e-02 1.215062e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 115 118 OE1_GB_1_Protein_15 N_GB_1_Protein_16 1 0.000000e+00 2.756111e-07 ; 0.284026 -2.756111e-07 1.063127e-03 1.476490e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 115 119 OE1_GB_1_Protein_15 CA_GB_1_Protein_16 1 0.000000e+00 8.798627e-07 ; 0.312873 -8.798627e-07 4.416015e-03 9.605282e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 120 -OE1_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 6.469365e-06 ; 0.369464 -6.469365e-06 3.220000e-06 3.926695e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 121 +OE1_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 4.302087e-06 ; 0.357114 -4.302087e-06 3.220000e-06 3.926695e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 121 +OE1_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 3.538844e-07 ; 0.290005 -3.538844e-07 0.000000e+00 2.179450e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 115 122 +OE1_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 1.529743e-06 ; 0.327631 -1.529743e-06 0.000000e+00 3.289080e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 115 123 OE1_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 7.582537e-07 ; 0.309019 -7.582537e-07 6.326500e-04 1.755615e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 115 124 OE1_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 5.108686e-06 ; 0.362264 -5.108686e-06 3.205232e-03 6.331406e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 115 125 -OE1_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 1.943449e-06 ; 0.334232 -1.943449e-06 1.604350e-04 5.598672e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 127 +OE1_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 1.485156e-06 ; 0.326824 -1.485156e-06 1.604350e-04 5.598672e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 127 OE1_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 1.925715e-06 ; 0.333977 -1.925715e-06 2.474960e-03 1.687593e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 128 OE1_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 8.278828e-07 ; 0.311289 -8.278828e-07 4.481825e-03 1.230936e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 115 129 OE1_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 1.397322e-06 ; 0.325168 -1.397322e-06 1.437528e-02 1.330655e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 115 130 -OE1_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 115 132 -OE1_GB_1_Protein_15 O_GB_1_Protein_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 115 139 -OE1_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 115 145 -OE1_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 115 146 -OE1_GB_1_Protein_15 O_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 115 148 +OE1_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 7.100177e-07 ; 0.307331 -7.100177e-07 0.000000e+00 7.296650e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 115 131 +OE1_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 5.388272e-06 ; 0.363877 -5.388272e-06 0.000000e+00 1.262257e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 115 132 +OE1_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 3.870040e-06 ; 0.353978 -3.870040e-06 0.000000e+00 1.461835e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 135 +OE1_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 3.505985e-07 ; 0.289779 -3.505985e-07 0.000000e+00 2.000068e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 115 136 +OE1_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 1.513602e-06 ; 0.327341 -1.513602e-06 0.000000e+00 2.970295e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 115 137 +OE1_GB_1_Protein_15 O_GB_1_Protein_18 1 0.000000e+00 2.635205e-06 ; 0.342821 -2.635205e-06 0.000000e+00 8.806225e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 115 139 +OE1_GB_1_Protein_15 CB_GB_1_Protein_19 1 0.000000e+00 1.743787e-06 ; 0.331226 -1.743787e-06 0.000000e+00 7.762550e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 115 142 +OE1_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 1.952930e-06 ; 0.334367 -1.952930e-06 0.000000e+00 2.079972e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 115 143 +OE1_GB_1_Protein_15 CD_GB_1_Protein_19 1 0.000000e+00 7.757071e-07 ; 0.309605 -7.757071e-07 0.000000e+00 1.551795e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 115 144 +OE1_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 7.045411e-06 ; 0.372099 -7.045411e-06 0.000000e+00 5.190300e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 115 145 +OE1_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 3.108365e-06 ; 0.347572 -3.108365e-06 0.000000e+00 5.635022e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 115 146 +OE1_GB_1_Protein_15 O_GB_1_Protein_19 1 0.000000e+00 2.682462e-06 ; 0.343330 -2.682462e-06 0.000000e+00 1.022765e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 115 148 +OE1_GB_1_Protein_15 CA_GB_1_Protein_20 1 0.000000e+00 3.410369e-06 ; 0.350268 -3.410369e-06 0.000000e+00 5.108950e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 115 150 +OE1_GB_1_Protein_15 CB_GB_1_Protein_20 1 0.000000e+00 1.320426e-06 ; 0.323638 -1.320426e-06 0.000000e+00 8.768350e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 115 151 OE1_GB_1_Protein_15 O_GB_1_Protein_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 115 153 OE1_GB_1_Protein_15 O_GB_1_Protein_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 115 160 OE1_GB_1_Protein_15 OD1_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 115 165 @@ -5462,17 +6854,26 @@ OE2_GB_1_Protein_15 C_GB_1_Protein_15 1 0.000000e+00 6.694014e-08 ; 0.2524 OE2_GB_1_Protein_15 O_GB_1_Protein_15 1 0.000000e+00 3.363759e-07 ; 0.288781 -3.363759e-07 8.276380e-02 1.173836e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 116 118 OE2_GB_1_Protein_15 N_GB_1_Protein_16 1 0.000000e+00 2.231761e-06 ; 0.338107 -2.231761e-06 1.425047e-03 1.383452e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 116 119 OE2_GB_1_Protein_15 CA_GB_1_Protein_16 1 0.000000e+00 1.381556e-06 ; 0.324861 -1.381556e-06 4.614110e-03 9.018860e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 120 -OE2_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 3.010871e-06 ; 0.346650 -3.010871e-06 1.896050e-04 4.976557e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 121 -OE2_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 8.355042e-07 ; 0.311527 -8.355042e-07 3.789175e-04 2.553857e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 116 124 +OE2_GB_1_Protein_15 CB_GB_1_Protein_16 1 0.000000e+00 2.625622e-06 ; 0.342717 -2.625622e-06 1.896050e-04 4.976557e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 121 +OE2_GB_1_Protein_15 OG1_GB_1_Protein_16 1 0.000000e+00 3.534753e-07 ; 0.289977 -3.534753e-07 0.000000e+00 2.156267e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 116 122 +OE2_GB_1_Protein_15 CG2_GB_1_Protein_16 1 0.000000e+00 9.425081e-07 ; 0.314671 -9.425081e-07 0.000000e+00 4.534987e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 116 123 +OE2_GB_1_Protein_15 C_GB_1_Protein_16 1 0.000000e+00 8.190768e-07 ; 0.311012 -8.190768e-07 3.789175e-04 2.553857e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 116 124 OE2_GB_1_Protein_15 O_GB_1_Protein_16 1 0.000000e+00 4.585200e-06 ; 0.359015 -4.585200e-06 2.336020e-03 5.130035e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 116 125 -OE2_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 3.666437e-06 ; 0.352387 -3.666437e-06 4.132500e-06 6.047355e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 127 +OE2_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 1.608252e-06 ; 0.329000 -1.608252e-06 4.132500e-06 6.047355e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 127 OE2_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 3.113663e-06 ; 0.347621 -3.113663e-06 3.331982e-03 1.676458e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 128 OE2_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 7.385653e-07 ; 0.308342 -7.385653e-07 5.504882e-03 1.153430e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 116 129 OE2_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 1.079139e-06 ; 0.318241 -1.079139e-06 1.640788e-02 1.379204e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 116 130 -OE2_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 132 +OE2_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 9.410571e-06 ; 0.381184 -9.410571e-06 0.000000e+00 9.941297e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 116 132 +OE2_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 3.554800e-06 ; 0.351481 -3.554800e-06 0.000000e+00 7.108650e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 134 +OE2_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 4.073126e-06 ; 0.355490 -4.073126e-06 0.000000e+00 2.326017e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 116 135 +OE2_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 3.464465e-07 ; 0.289492 -3.464465e-07 0.000000e+00 1.794365e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 116 136 +OE2_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 1.537096e-06 ; 0.327762 -1.537096e-06 0.000000e+00 3.445440e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 116 137 OE2_GB_1_Protein_15 O_GB_1_Protein_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 139 -OE2_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 116 145 -OE2_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 116 146 +OE2_GB_1_Protein_15 CB_GB_1_Protein_19 1 0.000000e+00 1.651076e-06 ; 0.329721 -1.651076e-06 0.000000e+00 5.014775e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 116 142 +OE2_GB_1_Protein_15 CG_GB_1_Protein_19 1 0.000000e+00 1.948235e-06 ; 0.334300 -1.948235e-06 0.000000e+00 2.034450e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 116 143 +OE2_GB_1_Protein_15 CD_GB_1_Protein_19 1 0.000000e+00 7.627893e-07 ; 0.309172 -7.627893e-07 0.000000e+00 1.337797e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 116 144 +OE2_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 2.551376e-06 ; 0.341899 -2.551376e-06 0.000000e+00 4.520970e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 116 145 +OE2_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 2.524657e-06 ; 0.341599 -2.524657e-06 0.000000e+00 4.072317e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 116 146 OE2_GB_1_Protein_15 O_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 148 OE2_GB_1_Protein_15 O_GB_1_Protein_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 153 OE2_GB_1_Protein_15 O_GB_1_Protein_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 160 @@ -5522,7 +6923,6 @@ OE2_GB_1_Protein_15 O_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.4398 OE2_GB_1_Protein_15 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 371 OE2_GB_1_Protein_15 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 378 OE2_GB_1_Protein_15 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 387 -OE2_GB_1_Protein_15 CG2_GB_1_Protein_51 1 0.000000e+00 1.501455e-06 ; 0.327122 -1.501455e-06 7.612250e-05 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 116 392 OE2_GB_1_Protein_15 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 394 OE2_GB_1_Protein_15 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 405 OE2_GB_1_Protein_15 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 116 412 @@ -5538,9 +6938,15 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.197238e-01 9.919404e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 117 126 C_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 1.409631e-04 ; 0.477631 -1.409631e-04 2.814136e-02 9.215477e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 117 127 C_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 1.221309e-05 ; 0.389555 -1.221309e-05 1.113282e-03 3.869712e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 117 128 - C_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 1.365588e-06 ; 0.324546 -1.365588e-06 6.112750e-05 6.747495e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 117 129 + C_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 1.066630e-06 ; 0.317932 -1.066630e-06 6.112750e-05 6.747495e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 117 129 C_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 3.363942e-06 ; 0.349868 -3.363942e-06 4.437482e-03 1.848968e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 117 130 - C_GB_1_Protein_15 CG_GB_1_Protein_33 1 0.000000e+00 2.859505e-06 ; 0.345163 -2.859505e-06 2.114275e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 117 248 + C_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 1.762075e-06 ; 0.331514 -1.762075e-06 0.000000e+00 3.919533e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 117 131 + C_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 6.221271e-07 ; 0.303965 -6.221271e-07 0.000000e+00 2.982210e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 117 132 + C_GB_1_Protein_15 N_GB_1_Protein_18 1 0.000000e+00 6.923780e-07 ; 0.306687 -6.923780e-07 0.000000e+00 6.215695e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 117 133 + C_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 5.723926e-06 ; 0.365714 -5.723926e-06 0.000000e+00 6.386107e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 117 134 + C_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 7.375309e-06 ; 0.373521 -7.375309e-06 0.000000e+00 9.450547e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 117 135 + C_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 7.725509e-07 ; 0.309500 -7.725509e-07 0.000000e+00 4.642127e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 117 136 + C_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 3.854551e-06 ; 0.353860 -3.854551e-06 0.000000e+00 7.733542e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 117 137 C_GB_1_Protein_15 CD2_GB_1_Protein_33 1 1.319697e-03 5.498983e-06 ; 0.401145 7.917831e-02 6.104817e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 117 250 C_GB_1_Protein_15 CE1_GB_1_Protein_33 1 1.782424e-03 5.726435e-06 ; 0.384131 1.387004e-01 4.280754e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 117 251 C_GB_1_Protein_15 CE2_GB_1_Protein_33 1 1.799544e-03 5.231456e-06 ; 0.377784 1.547542e-01 7.238603e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 117 252 @@ -5555,12 +6961,19 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_15 N_GB_1_Protein_17 1 0.000000e+00 7.904970e-06 ; 0.375686 -7.904970e-06 6.819210e-03 8.542824e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 118 126 O_GB_1_Protein_15 CA_GB_1_Protein_17 1 0.000000e+00 5.462971e-06 ; 0.364294 -5.462971e-06 8.719875e-04 7.065824e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 118 127 O_GB_1_Protein_15 CB_GB_1_Protein_17 1 0.000000e+00 5.245545e-06 ; 0.363063 -5.245545e-06 5.225275e-04 3.897589e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 118 128 - O_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 3.850220e-06 ; 0.353827 -3.850220e-06 4.273600e-04 2.533378e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 118 130 - O_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 132 - O_GB_1_Protein_15 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 139 + O_GB_1_Protein_15 OG1_GB_1_Protein_17 1 0.000000e+00 1.032504e-06 ; 0.317072 -1.032504e-06 0.000000e+00 1.082635e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 118 129 + O_GB_1_Protein_15 CG2_GB_1_Protein_17 1 0.000000e+00 3.836843e-06 ; 0.353724 -3.836843e-06 4.273600e-04 2.533378e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 118 130 + O_GB_1_Protein_15 C_GB_1_Protein_17 1 0.000000e+00 5.860133e-07 ; 0.302454 -5.860133e-07 0.000000e+00 2.949968e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 118 131 + O_GB_1_Protein_15 O_GB_1_Protein_17 1 0.000000e+00 1.130402e-05 ; 0.387052 -1.130402e-05 0.000000e+00 8.627201e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 118 132 + O_GB_1_Protein_15 N_GB_1_Protein_18 1 0.000000e+00 3.310535e-07 ; 0.288398 -3.310535e-07 0.000000e+00 8.649350e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 118 133 + O_GB_1_Protein_15 CA_GB_1_Protein_18 1 0.000000e+00 2.451568e-06 ; 0.340764 -2.451568e-06 0.000000e+00 1.171777e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 118 134 + O_GB_1_Protein_15 CB_GB_1_Protein_18 1 0.000000e+00 3.862245e-06 ; 0.353919 -3.862245e-06 0.000000e+00 1.459021e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 118 135 + O_GB_1_Protein_15 OG1_GB_1_Protein_18 1 0.000000e+00 2.167729e-06 ; 0.337288 -2.167729e-06 0.000000e+00 7.457910e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 118 136 + O_GB_1_Protein_15 CG2_GB_1_Protein_18 1 0.000000e+00 4.633542e-06 ; 0.359329 -4.633542e-06 0.000000e+00 1.250981e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 118 137 + O_GB_1_Protein_15 O_GB_1_Protein_18 1 0.000000e+00 3.716384e-06 ; 0.352785 -3.716384e-06 0.000000e+00 2.870455e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 118 139 O_GB_1_Protein_15 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 118 145 O_GB_1_Protein_15 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 118 146 - O_GB_1_Protein_15 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 148 + O_GB_1_Protein_15 O_GB_1_Protein_19 1 0.000000e+00 3.028977e-06 ; 0.346823 -3.028977e-06 0.000000e+00 4.928925e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 118 148 O_GB_1_Protein_15 O_GB_1_Protein_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 153 O_GB_1_Protein_15 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 160 O_GB_1_Protein_15 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 118 165 @@ -5579,7 +6992,6 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_15 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 235 O_GB_1_Protein_15 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 241 O_GB_1_Protein_15 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 118 244 - O_GB_1_Protein_15 CG_GB_1_Protein_33 1 0.000000e+00 1.051025e-06 ; 0.317542 -1.051025e-06 5.696000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 118 248 O_GB_1_Protein_15 CE1_GB_1_Protein_33 1 7.458003e-04 1.126738e-06 ; 0.338740 1.234134e-01 2.595862e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 118 251 O_GB_1_Protein_15 CE2_GB_1_Protein_33 1 5.447665e-04 5.433530e-07 ; 0.316091 1.365459e-01 3.989364e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 118 252 O_GB_1_Protein_15 CZ_GB_1_Protein_33 1 7.378831e-04 8.735031e-07 ; 0.325247 1.558299e-01 7.497928e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 118 253 @@ -5627,8 +7039,11 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_16 CB_GB_1_Protein_17 1 0.000000e+00 3.295811e-05 ; 0.423152 -3.295811e-05 1.059555e-01 2.648198e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 119 128 N_GB_1_Protein_16 OG1_GB_1_Protein_17 1 0.000000e+00 3.795774e-07 ; 0.291704 -3.795774e-07 1.861225e-03 3.163051e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 119 129 N_GB_1_Protein_16 CG2_GB_1_Protein_17 1 0.000000e+00 4.649402e-06 ; 0.359432 -4.649402e-06 9.759990e-02 7.843608e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 119 130 - N_GB_1_Protein_16 CB_GB_1_Protein_33 1 0.000000e+00 6.324387e-06 ; 0.368767 -6.324387e-06 1.797500e-06 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 119 247 - N_GB_1_Protein_16 CG_GB_1_Protein_33 1 0.000000e+00 1.683659e-06 ; 0.330259 -1.683659e-06 1.870100e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 119 248 + N_GB_1_Protein_16 C_GB_1_Protein_17 1 0.000000e+00 8.510713e-07 ; 0.312007 -8.510713e-07 0.000000e+00 1.966507e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 119 131 + N_GB_1_Protein_16 O_GB_1_Protein_17 1 0.000000e+00 2.233975e-07 ; 0.279098 -2.233975e-07 0.000000e+00 7.983450e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 119 132 + N_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 9.974228e-07 ; 0.316160 -9.974228e-07 0.000000e+00 1.337995e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 119 133 + N_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 7.806577e-06 ; 0.375294 -7.806577e-06 0.000000e+00 5.788850e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 119 135 + N_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 3.173899e-06 ; 0.348176 -3.173899e-06 0.000000e+00 1.531810e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 119 137 N_GB_1_Protein_16 CE1_GB_1_Protein_33 1 1.492463e-03 5.687902e-06 ; 0.395222 9.790282e-02 1.126575e-02 1.623125e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 119 251 N_GB_1_Protein_16 CE2_GB_1_Protein_33 1 1.892945e-03 7.477432e-06 ; 0.397590 1.198018e-01 2.306529e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 119 252 N_GB_1_Protein_16 CZ_GB_1_Protein_33 1 1.883398e-03 7.948560e-06 ; 0.401998 1.115670e-01 1.761723e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 119 253 @@ -5641,13 +7056,26 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 7.079954e-06 ; 0.372251 -7.079954e-06 3.546450e-03 5.114976e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 120 133 CA_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 5.149656e-05 ; 0.439186 -5.149656e-05 3.470312e-03 5.077556e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 134 CA_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 4.441289e-05 ; 0.433803 -4.441289e-05 4.093820e-03 2.141066e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 135 - CA_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 5.721019e-06 ; 0.365698 -5.721019e-06 1.757825e-04 6.019692e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 120 136 + CA_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 5.007343e-06 ; 0.361660 -5.007343e-06 1.757825e-04 6.019692e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 120 136 CA_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 2.009981e-05 ; 0.406069 -2.009981e-05 9.077925e-04 1.201178e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 120 137 - CA_GB_1_Protein_16 CB_GB_1_Protein_30 1 0.000000e+00 4.467757e-05 ; 0.434018 -4.467757e-05 2.042500e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 120 218 - CA_GB_1_Protein_16 CG_GB_1_Protein_30 1 0.000000e+00 1.455152e-05 ; 0.395284 -1.455152e-05 1.891425e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 219 + CA_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 7.512755e-06 ; 0.374096 -7.512755e-06 0.000000e+00 1.973738e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 138 + CA_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 2.869462e-06 ; 0.345263 -2.869462e-06 0.000000e+00 2.829747e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 120 139 + CA_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 9.484355e-06 ; 0.381432 -9.484355e-06 0.000000e+00 3.178745e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 120 140 + CA_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 3.516474e-05 ; 0.425444 -3.516474e-05 0.000000e+00 7.859002e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 141 + CA_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 2.029578e-05 ; 0.406397 -2.029578e-05 0.000000e+00 4.684722e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 120 142 + CA_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 1.514467e-05 ; 0.396602 -1.514467e-05 0.000000e+00 5.583635e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 120 143 + CA_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 1.455752e-05 ; 0.395297 -1.455752e-05 0.000000e+00 1.111065e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 144 + CA_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 3.374435e-06 ; 0.349959 -3.374435e-06 0.000000e+00 4.705875e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 120 146 + CA_GB_1_Protein_16 C_GB_1_Protein_19 1 0.000000e+00 1.480908e-05 ; 0.395862 -1.480908e-05 0.000000e+00 1.288560e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 147 + CA_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 4.734360e-06 ; 0.359975 -4.734360e-06 0.000000e+00 1.341300e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 120 148 + CA_GB_1_Protein_16 N_GB_1_Protein_20 1 0.000000e+00 7.813255e-06 ; 0.375321 -7.813255e-06 0.000000e+00 5.828225e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 120 149 + CA_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 7.701165e-05 ; 0.454164 -7.701165e-05 0.000000e+00 1.754195e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 150 + CA_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 2.834660e-05 ; 0.417871 -2.834660e-05 0.000000e+00 2.036377e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 120 151 + CA_GB_1_Protein_16 CA_GB_1_Protein_21 1 0.000000e+00 6.674408e-05 ; 0.448781 -6.674408e-05 0.000000e+00 5.260575e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 155 + CA_GB_1_Protein_16 CB_GB_1_Protein_21 1 0.000000e+00 6.858587e-05 ; 0.449800 -6.858587e-05 0.000000e+00 6.529150e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 120 156 + CA_GB_1_Protein_16 CG2_GB_1_Protein_21 1 0.000000e+00 2.429283e-05 ; 0.412531 -2.429283e-05 0.000000e+00 5.477275e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 120 158 CA_GB_1_Protein_16 CD1_GB_1_Protein_30 1 8.119715e-03 1.131232e-04 ; 0.490533 1.457035e-01 5.383172e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 220 CA_GB_1_Protein_16 CE1_GB_1_Protein_30 1 9.251352e-03 9.506555e-05 ; 0.466269 2.250750e-01 7.227018e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 222 - CA_GB_1_Protein_16 CE2_GB_1_Protein_30 1 0.000000e+00 2.111183e-05 ; 0.407734 -2.111183e-05 3.965000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 223 CA_GB_1_Protein_16 CZ_GB_1_Protein_30 1 9.990333e-03 1.333643e-04 ; 0.487053 1.870942e-01 2.085582e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 224 CA_GB_1_Protein_16 CG_GB_1_Protein_33 1 5.045047e-03 6.554501e-05 ; 0.484856 9.708022e-02 1.096656e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 248 CA_GB_1_Protein_16 CD1_GB_1_Protein_33 1 6.935780e-03 8.508332e-05 ; 0.480240 1.413469e-01 4.667970e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 120 249 @@ -5662,17 +7090,35 @@ OE2_GB_1_Protein_15 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_16 CG2_GB_1_Protein_17 1 0.000000e+00 5.007622e-05 ; 0.438163 -5.007622e-05 5.227946e-01 2.226308e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 130 CB_GB_1_Protein_16 C_GB_1_Protein_17 1 0.000000e+00 1.320082e-05 ; 0.392088 -1.320082e-05 9.997327e-01 8.738234e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 131 CB_GB_1_Protein_16 O_GB_1_Protein_17 1 0.000000e+00 6.665894e-06 ; 0.370386 -6.665894e-06 9.406104e-01 4.987973e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 121 132 - CB_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 8.649493e-06 ; 0.378515 -8.649493e-06 4.309850e-04 2.003800e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 121 133 + CB_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 8.590437e-06 ; 0.378298 -8.590437e-06 4.309850e-04 2.003800e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 121 133 CB_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 7.005066e-04 ; 0.545906 -7.005066e-04 6.543538e-03 3.200145e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 134 CB_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 4.561319e-04 ; 0.526733 -4.561319e-04 2.484656e-02 1.877217e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 135 CB_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 1.127569e-05 ; 0.386971 -1.127569e-05 1.105408e-03 7.950961e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 121 136 CB_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 3.559606e-05 ; 0.425876 -3.559606e-05 1.557860e-03 1.227134e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 137 - CB_GB_1_Protein_16 CB_GB_1_Protein_29 1 0.000000e+00 8.529699e-05 ; 0.458048 -8.529699e-05 4.517000e-05 2.000450e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 211 - CB_GB_1_Protein_16 CB_GB_1_Protein_30 1 0.000000e+00 3.545915e-05 ; 0.425740 -3.545915e-05 1.895950e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 121 218 + CB_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 1.035381e-05 ; 0.384230 -1.035381e-05 0.000000e+00 3.955759e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 138 + CB_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 6.820880e-06 ; 0.371096 -6.820880e-06 0.000000e+00 5.013072e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 121 139 + CB_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 3.582591e-06 ; 0.351709 -3.582591e-06 0.000000e+00 4.859792e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 121 140 + CB_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 5.647756e-05 ; 0.442578 -5.647756e-05 0.000000e+00 1.704217e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 141 + CB_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 2.272067e-05 ; 0.410237 -2.272067e-05 0.000000e+00 1.124255e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 121 142 + CB_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 2.124431e-05 ; 0.407947 -2.124431e-05 0.000000e+00 1.358190e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 121 143 + CB_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 6.118003e-06 ; 0.367748 -6.118003e-06 0.000000e+00 4.708135e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 144 + CB_GB_1_Protein_16 OE1_GB_1_Protein_19 1 0.000000e+00 4.209645e-06 ; 0.356468 -4.209645e-06 0.000000e+00 3.178412e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 121 145 + CB_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 4.139007e-06 ; 0.355966 -4.139007e-06 0.000000e+00 2.704265e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 121 146 + CB_GB_1_Protein_16 C_GB_1_Protein_19 1 0.000000e+00 1.514434e-05 ; 0.396601 -1.514434e-05 0.000000e+00 1.569950e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 147 + CB_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 4.674579e-06 ; 0.359594 -4.674579e-06 0.000000e+00 1.200772e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 121 148 + CB_GB_1_Protein_16 N_GB_1_Protein_20 1 0.000000e+00 8.329602e-06 ; 0.377328 -8.329602e-06 0.000000e+00 9.844025e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 121 149 + CB_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 8.103862e-05 ; 0.456097 -8.103862e-05 0.000000e+00 2.813307e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 150 + CB_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 3.033104e-05 ; 0.420233 -3.033104e-05 0.000000e+00 3.872870e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 151 + CB_GB_1_Protein_16 CA_GB_1_Protein_21 1 0.000000e+00 6.580126e-05 ; 0.448249 -6.580126e-05 0.000000e+00 4.709825e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 155 + CB_GB_1_Protein_16 CB_GB_1_Protein_21 1 0.000000e+00 7.308147e-05 ; 0.452186 -7.308147e-05 0.000000e+00 1.106290e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 156 + CB_GB_1_Protein_16 CG1_GB_1_Protein_21 1 0.000000e+00 2.660736e-05 ; 0.415671 -2.660736e-05 0.000000e+00 1.159252e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 157 + CB_GB_1_Protein_16 CG2_GB_1_Protein_21 1 0.000000e+00 2.638810e-05 ; 0.415385 -2.638810e-05 0.000000e+00 1.079770e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 158 + CB_GB_1_Protein_16 CB_GB_1_Protein_22 1 0.000000e+00 3.411135e-05 ; 0.424367 -3.411135e-05 0.000000e+00 7.974225e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 121 163 + CB_GB_1_Protein_16 CG_GB_1_Protein_22 1 0.000000e+00 1.359890e-05 ; 0.393060 -1.359890e-05 0.000000e+00 6.316325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 164 + CB_GB_1_Protein_16 OD2_GB_1_Protein_22 1 0.000000e+00 3.467255e-06 ; 0.350751 -3.467255e-06 0.000000e+00 5.818800e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 121 166 + CB_GB_1_Protein_16 CB_GB_1_Protein_23 1 0.000000e+00 2.546200e-05 ; 0.414150 -2.546200e-05 0.000000e+00 7.999200e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 121 171 CB_GB_1_Protein_16 CD1_GB_1_Protein_30 1 8.747300e-03 9.085380e-05 ; 0.467102 2.105450e-01 4.492408e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 220 - CB_GB_1_Protein_16 CD2_GB_1_Protein_30 1 0.000000e+00 1.531277e-05 ; 0.396967 -1.531277e-05 1.207850e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 221 CB_GB_1_Protein_16 CE1_GB_1_Protein_30 1 6.626861e-03 4.745199e-05 ; 0.439027 2.313669e-01 8.879149e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 222 - CB_GB_1_Protein_16 CE2_GB_1_Protein_30 1 0.000000e+00 1.614605e-05 ; 0.398724 -1.614605e-05 7.392750e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 223 CB_GB_1_Protein_16 CZ_GB_1_Protein_30 1 9.035015e-03 1.112282e-04 ; 0.480523 1.834776e-01 1.852819e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 121 224 CB_GB_1_Protein_16 CA_GB_1_Protein_33 1 1.047559e-02 3.208855e-04 ; 0.559365 8.549614e-02 7.506770e-03 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 121 246 CB_GB_1_Protein_16 CB_GB_1_Protein_33 1 1.078595e-02 1.508874e-04 ; 0.490869 1.927543e-01 2.509928e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 121 247 @@ -5691,17 +7137,24 @@ OG1_GB_1_Protein_16 OG1_GB_1_Protein_17 1 0.000000e+00 2.806499e-07 ; 0.2844 OG1_GB_1_Protein_16 CG2_GB_1_Protein_17 1 0.000000e+00 1.229108e-05 ; 0.389762 -1.229108e-05 1.096010e-02 3.049948e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 122 130 OG1_GB_1_Protein_16 C_GB_1_Protein_17 1 0.000000e+00 2.081120e-06 ; 0.336144 -2.081120e-06 7.251190e-01 1.051789e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 131 OG1_GB_1_Protein_16 O_GB_1_Protein_17 1 0.000000e+00 9.664854e-07 ; 0.315331 -9.664854e-07 8.461507e-01 1.005407e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 122 132 -OG1_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 7.629551e-06 ; 0.374577 -7.629551e-06 8.800000e-06 4.595302e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 134 +OG1_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 5.641590e-07 ; 0.301497 -5.641590e-07 0.000000e+00 2.731848e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 122 133 +OG1_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 4.682223e-06 ; 0.359642 -4.682223e-06 8.800000e-06 4.595302e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 134 OG1_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 4.707237e-06 ; 0.359802 -4.707237e-06 3.412992e-03 4.586274e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 135 OG1_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 1.481545e-06 ; 0.326758 -1.481545e-06 5.366275e-04 2.732654e-02 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 122 136 -OG1_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 6.310807e-06 ; 0.368701 -6.310807e-06 1.872600e-04 3.558815e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 122 137 -OG1_GB_1_Protein_16 CG1_GB_1_Protein_29 1 0.000000e+00 2.113456e-06 ; 0.336576 -2.113456e-06 3.997250e-04 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 122 212 -OG1_GB_1_Protein_16 CA_GB_1_Protein_30 1 0.000000e+00 6.393256e-06 ; 0.369100 -6.393256e-06 1.895275e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 217 -OG1_GB_1_Protein_16 CB_GB_1_Protein_30 1 0.000000e+00 3.282540e-06 ; 0.349154 -3.282540e-06 1.152875e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 122 218 -OG1_GB_1_Protein_16 CG_GB_1_Protein_30 1 0.000000e+00 1.272895e-06 ; 0.322651 -1.272895e-06 1.894950e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 219 +OG1_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 6.069467e-06 ; 0.367504 -6.069467e-06 1.872600e-04 3.558815e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 122 137 +OG1_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 6.601780e-07 ; 0.305472 -6.601780e-07 0.000000e+00 8.912327e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 138 +OG1_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 1.012515e-06 ; 0.316556 -1.012515e-06 0.000000e+00 1.962941e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 122 139 +OG1_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 7.449421e-07 ; 0.308563 -7.449421e-07 0.000000e+00 1.187285e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 122 140 +OG1_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 7.384405e-06 ; 0.373559 -7.384405e-06 0.000000e+00 4.172497e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 141 +OG1_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 3.583694e-06 ; 0.351718 -3.583694e-06 0.000000e+00 4.173695e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 122 142 +OG1_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 5.061455e-06 ; 0.361984 -5.061455e-06 0.000000e+00 4.643265e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 122 143 +OG1_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 1.380188e-06 ; 0.324834 -1.380188e-06 0.000000e+00 2.275927e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 144 +OG1_GB_1_Protein_16 OE1_GB_1_Protein_19 1 0.000000e+00 3.416924e-07 ; 0.289159 -3.416924e-07 0.000000e+00 1.584680e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 122 145 +OG1_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 3.388062e-07 ; 0.288954 -3.388062e-07 0.000000e+00 1.469525e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 122 146 +OG1_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 6.163954e-06 ; 0.367978 -6.163954e-06 0.000000e+00 8.124875e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 150 +OG1_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 2.365015e-06 ; 0.339745 -2.365015e-06 0.000000e+00 1.329587e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 122 151 OG1_GB_1_Protein_16 CD1_GB_1_Protein_30 1 3.115257e-04 3.292643e-07 ; 0.319160 7.368566e-02 5.100568e-03 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 220 OG1_GB_1_Protein_16 CE1_GB_1_Protein_30 1 1.401676e-03 3.252961e-06 ; 0.363864 1.509929e-01 6.400364e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 222 -OG1_GB_1_Protein_16 CA_GB_1_Protein_33 1 0.000000e+00 8.659702e-06 ; 0.378552 -8.659702e-06 9.080000e-06 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 122 246 OG1_GB_1_Protein_16 CG_GB_1_Protein_33 1 1.213634e-03 3.453984e-06 ; 0.376448 1.066094e-01 1.497911e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 248 OG1_GB_1_Protein_16 CD1_GB_1_Protein_33 1 1.399464e-03 3.158313e-06 ; 0.362173 1.550273e-01 7.303576e-02 6.626750e-05 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 249 OG1_GB_1_Protein_16 CD2_GB_1_Protein_33 1 1.228795e-03 2.551157e-06 ; 0.357171 1.479659e-01 5.796805e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 122 250 @@ -5713,6 +7166,8 @@ CG2_GB_1_Protein_16 O_GB_1_Protein_16 1 0.000000e+00 2.009444e-06 ; 0.3351 CG2_GB_1_Protein_16 N_GB_1_Protein_17 1 0.000000e+00 3.289423e-06 ; 0.349215 -3.289423e-06 1.000000e+00 9.662915e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 123 126 CG2_GB_1_Protein_16 CA_GB_1_Protein_17 1 0.000000e+00 2.165156e-05 ; 0.408593 -2.165156e-05 9.999648e-01 6.598136e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 127 CG2_GB_1_Protein_16 CB_GB_1_Protein_17 1 0.000000e+00 8.551606e-05 ; 0.458146 -8.551606e-05 1.756250e-01 2.203212e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 128 +CG2_GB_1_Protein_16 OG1_GB_1_Protein_17 1 0.000000e+00 2.152980e-06 ; 0.337096 -2.152980e-06 0.000000e+00 3.467157e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 123 129 +CG2_GB_1_Protein_16 CG2_GB_1_Protein_17 1 0.000000e+00 9.475995e-06 ; 0.381404 -9.475995e-06 0.000000e+00 4.244649e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 130 CG2_GB_1_Protein_16 C_GB_1_Protein_17 1 0.000000e+00 9.422048e-06 ; 0.381223 -9.422048e-06 4.937923e-01 2.678935e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 131 CG2_GB_1_Protein_16 O_GB_1_Protein_17 1 0.000000e+00 4.326017e-06 ; 0.357279 -4.326017e-06 2.761541e-01 2.039676e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 123 132 CG2_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 2.550733e-06 ; 0.341892 -2.550733e-06 4.241767e-03 6.208154e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 123 133 @@ -5720,8 +7175,25 @@ CG2_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 1.126977e-04 ; 0.4688 CG2_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 6.040806e-05 ; 0.445066 -6.040806e-05 3.260599e-02 8.552591e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 135 CG2_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 8.586495e-06 ; 0.378284 -8.586495e-06 1.840172e-03 4.078953e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 123 136 CG2_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 1.933860e-05 ; 0.404764 -1.933860e-05 3.697237e-03 5.849447e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 137 -CG2_GB_1_Protein_16 CG2_GB_1_Protein_29 1 0.000000e+00 1.055474e-05 ; 0.384846 -1.055474e-05 7.931000e-05 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 213 -CG2_GB_1_Protein_16 O_GB_1_Protein_29 1 0.000000e+00 2.339568e-06 ; 0.339439 -2.339568e-06 6.385000e-06 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 123 215 +CG2_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 4.210588e-06 ; 0.356475 -4.210588e-06 0.000000e+00 1.689444e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 138 +CG2_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 7.741414e-06 ; 0.375032 -7.741414e-06 0.000000e+00 2.239022e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 123 139 +CG2_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 3.368985e-06 ; 0.349912 -3.368985e-06 0.000000e+00 2.646807e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 123 140 +CG2_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 1.633452e-05 ; 0.399110 -1.633452e-05 0.000000e+00 8.684877e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 141 +CG2_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 7.899514e-06 ; 0.375664 -7.899514e-06 0.000000e+00 5.609427e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 123 142 +CG2_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 9.093993e-06 ; 0.380099 -9.093993e-06 0.000000e+00 9.348045e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 123 143 +CG2_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 6.123158e-06 ; 0.367774 -6.123158e-06 0.000000e+00 4.442792e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 144 +CG2_GB_1_Protein_16 OE1_GB_1_Protein_19 1 0.000000e+00 1.462826e-06 ; 0.326412 -1.462826e-06 0.000000e+00 2.155375e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 123 145 +CG2_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 1.497942e-06 ; 0.327058 -1.497942e-06 0.000000e+00 2.690572e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 123 146 +CG2_GB_1_Protein_16 C_GB_1_Protein_19 1 0.000000e+00 4.923540e-06 ; 0.361152 -4.923540e-06 0.000000e+00 6.309550e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 147 +CG2_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 1.608848e-06 ; 0.329010 -1.608848e-06 0.000000e+00 7.822100e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 123 148 +CG2_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 2.860323e-05 ; 0.418184 -2.860323e-05 0.000000e+00 2.212900e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 150 +CG2_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 1.058765e-05 ; 0.384946 -1.058765e-05 0.000000e+00 2.719273e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 151 +CG2_GB_1_Protein_16 CB_GB_1_Protein_21 1 0.000000e+00 2.639964e-05 ; 0.415400 -2.639964e-05 0.000000e+00 1.083817e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 156 +CG2_GB_1_Protein_16 CG1_GB_1_Protein_21 1 0.000000e+00 9.758338e-06 ; 0.382338 -9.758338e-06 0.000000e+00 1.294950e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 157 +CG2_GB_1_Protein_16 CG2_GB_1_Protein_21 1 0.000000e+00 9.863310e-06 ; 0.382680 -9.863310e-06 0.000000e+00 1.422447e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 123 158 +CG2_GB_1_Protein_16 CG_GB_1_Protein_22 1 0.000000e+00 4.944450e-06 ; 0.361279 -4.944450e-06 0.000000e+00 6.527900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 164 +CG2_GB_1_Protein_16 OD1_GB_1_Protein_22 1 0.000000e+00 1.240278e-06 ; 0.321954 -1.240278e-06 0.000000e+00 5.285350e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 123 165 +CG2_GB_1_Protein_16 OD2_GB_1_Protein_22 1 0.000000e+00 1.257961e-06 ; 0.322334 -1.257961e-06 0.000000e+00 5.909850e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 123 166 CG2_GB_1_Protein_16 CA_GB_1_Protein_30 1 1.073019e-02 1.613803e-04 ; 0.496829 1.783629e-01 1.567292e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 217 CG2_GB_1_Protein_16 CB_GB_1_Protein_30 1 5.796254e-03 5.983443e-05 ; 0.466624 1.403730e-01 4.521568e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 123 218 CG2_GB_1_Protein_16 CG_GB_1_Protein_30 1 4.930089e-03 3.387197e-05 ; 0.436011 1.793944e-01 1.621097e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 219 @@ -5729,7 +7201,6 @@ CG2_GB_1_Protein_16 CD1_GB_1_Protein_30 1 2.220843e-03 5.286595e-06 ; 0.3654 CG2_GB_1_Protein_16 CE1_GB_1_Protein_30 1 1.680425e-03 3.010156e-06 ; 0.348494 2.345250e-01 9.845786e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 222 CG2_GB_1_Protein_16 CE2_GB_1_Protein_30 1 2.654901e-03 2.172347e-05 ; 0.448897 8.111614e-02 6.504447e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 223 CG2_GB_1_Protein_16 CZ_GB_1_Protein_30 1 4.964563e-03 2.799314e-05 ; 0.421886 2.201154e-01 6.144416e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 224 -CG2_GB_1_Protein_16 C_GB_1_Protein_30 1 0.000000e+00 7.036075e-06 ; 0.372058 -7.036075e-06 1.067250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 225 CG2_GB_1_Protein_16 CA_GB_1_Protein_33 1 1.011542e-02 1.791844e-04 ; 0.510567 1.427605e-01 4.888959e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 123 246 CG2_GB_1_Protein_16 CB_GB_1_Protein_33 1 4.457632e-03 2.259709e-05 ; 0.414468 2.198345e-01 6.088198e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 123 247 CG2_GB_1_Protein_16 CG_GB_1_Protein_33 1 2.079066e-03 4.755764e-06 ; 0.362988 2.272251e-01 7.753789e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 248 @@ -5739,20 +7210,28 @@ CG2_GB_1_Protein_16 CE1_GB_1_Protein_33 1 1.330479e-03 1.959030e-06 ; 0.3372 CG2_GB_1_Protein_16 CE2_GB_1_Protein_33 1 1.149707e-03 1.447766e-06 ; 0.328613 2.282528e-01 8.018960e-01 2.000975e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 252 CG2_GB_1_Protein_16 CZ_GB_1_Protein_33 1 1.640498e-03 2.927564e-06 ; 0.348275 2.298186e-01 8.440503e-01 2.000850e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 123 253 CG2_GB_1_Protein_16 OH_GB_1_Protein_33 1 1.827288e-03 3.997473e-06 ; 0.360299 2.088182e-01 4.245602e-01 1.997625e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 123 254 -CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.363965 -5.403939e-06 1.512750e-04 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 123 283 C_GB_1_Protein_16 OG1_GB_1_Protein_17 1 0.000000e+00 1.612275e-06 ; 0.329069 -1.612275e-06 9.805218e-01 8.388846e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 124 129 C_GB_1_Protein_16 CG2_GB_1_Protein_17 1 0.000000e+00 1.426229e-06 ; 0.325724 -1.426229e-06 9.999112e-01 9.890008e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 124 130 C_GB_1_Protein_16 O_GB_1_Protein_17 1 0.000000e+00 3.574226e-06 ; 0.351640 -3.574226e-06 9.999595e-01 9.386470e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 124 132 C_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.375108e-01 9.936747e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 124 133 C_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 1.100501e-04 ; 0.467878 -1.100501e-04 1.214453e-01 9.245474e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 124 134 C_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 8.416471e-05 ; 0.457538 -8.416471e-05 1.339293e-02 3.826980e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 124 135 - C_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 1.067267e-06 ; 0.317948 -1.067267e-06 2.500750e-04 6.852068e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 124 136 + C_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 9.775284e-07 ; 0.315629 -9.775284e-07 2.500750e-04 6.852068e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 124 136 C_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 4.260938e-06 ; 0.356828 -4.260938e-06 1.134310e-03 1.838987e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 124 137 - C_GB_1_Protein_16 CG_GB_1_Protein_30 1 0.000000e+00 4.018879e-06 ; 0.355093 -4.018879e-06 6.842500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 219 + C_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 1.800865e-06 ; 0.332116 -1.800865e-06 0.000000e+00 4.215815e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 138 + C_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 7.071149e-07 ; 0.307226 -7.071149e-07 0.000000e+00 3.664883e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 124 139 + C_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 7.235269e-07 ; 0.307814 -7.235269e-07 0.000000e+00 7.064535e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 124 140 + C_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 6.474511e-06 ; 0.369488 -6.474511e-06 0.000000e+00 7.790847e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 124 141 + C_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 8.216355e-06 ; 0.376898 -8.216355e-06 0.000000e+00 4.497452e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 124 142 + C_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 3.315856e-06 ; 0.349448 -3.315856e-06 0.000000e+00 5.906370e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 124 143 + C_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 2.754408e-06 ; 0.344088 -2.754408e-06 0.000000e+00 7.257200e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 144 + C_GB_1_Protein_16 C_GB_1_Protein_19 1 0.000000e+00 2.872850e-06 ; 0.345297 -2.872850e-06 0.000000e+00 1.030347e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 147 + C_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 9.504626e-07 ; 0.314892 -9.504626e-07 0.000000e+00 1.443165e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 124 148 + C_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 1.521442e-05 ; 0.396754 -1.521442e-05 0.000000e+00 1.636130e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 124 150 + C_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 5.417336e-06 ; 0.364040 -5.417336e-06 0.000000e+00 1.409022e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 124 151 C_GB_1_Protein_16 CD1_GB_1_Protein_30 1 3.437525e-03 2.146200e-05 ; 0.429112 1.376454e-01 4.135493e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 220 C_GB_1_Protein_16 CE1_GB_1_Protein_30 1 2.775898e-03 8.344590e-06 ; 0.379898 2.308564e-01 8.732072e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 222 C_GB_1_Protein_16 CZ_GB_1_Protein_30 1 3.542375e-03 1.397677e-05 ; 0.397514 2.244513e-01 7.081035e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 224 - C_GB_1_Protein_16 CE2_GB_1_Protein_33 1 0.000000e+00 3.998515e-06 ; 0.354943 -3.998515e-06 7.267500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 124 252 O_GB_1_Protein_16 O_GB_1_Protein_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 125 O_GB_1_Protein_16 CB_GB_1_Protein_17 1 0.000000e+00 2.758919e-06 ; 0.344135 -2.758919e-06 1.000000e+00 9.999940e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 125 128 O_GB_1_Protein_16 OG1_GB_1_Protein_17 1 0.000000e+00 9.762879e-07 ; 0.315596 -9.762879e-07 7.844419e-02 6.583732e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 125 129 @@ -5762,11 +7241,22 @@ CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.3639 O_GB_1_Protein_16 N_GB_1_Protein_18 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.579632e-02 8.608604e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 125 133 O_GB_1_Protein_16 CA_GB_1_Protein_18 1 0.000000e+00 4.778074e-06 ; 0.360250 -4.778074e-06 3.063455e-03 7.095920e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 125 134 O_GB_1_Protein_16 CB_GB_1_Protein_18 1 0.000000e+00 4.600379e-06 ; 0.359114 -4.600379e-06 1.880927e-03 4.021091e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 125 135 + O_GB_1_Protein_16 OG1_GB_1_Protein_18 1 0.000000e+00 1.082085e-06 ; 0.318314 -1.082085e-06 0.000000e+00 1.190642e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 125 136 O_GB_1_Protein_16 CG2_GB_1_Protein_18 1 0.000000e+00 3.780109e-06 ; 0.353285 -3.780109e-06 8.513050e-04 2.540452e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 125 137 - O_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 139 - O_GB_1_Protein_16 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 125 145 - O_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 125 146 - O_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 148 + O_GB_1_Protein_16 C_GB_1_Protein_18 1 0.000000e+00 5.689290e-07 ; 0.301709 -5.689290e-07 0.000000e+00 2.835712e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 138 + O_GB_1_Protein_16 O_GB_1_Protein_18 1 0.000000e+00 9.431407e-06 ; 0.381254 -9.431407e-06 0.000000e+00 8.557041e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 125 139 + O_GB_1_Protein_16 N_GB_1_Protein_19 1 0.000000e+00 4.254224e-07 ; 0.294489 -4.254224e-07 0.000000e+00 7.876210e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 125 140 + O_GB_1_Protein_16 CA_GB_1_Protein_19 1 0.000000e+00 2.930276e-06 ; 0.345867 -2.930276e-06 0.000000e+00 1.095733e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 125 141 + O_GB_1_Protein_16 CB_GB_1_Protein_19 1 0.000000e+00 2.224277e-06 ; 0.338012 -2.224277e-06 0.000000e+00 8.312447e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 125 142 + O_GB_1_Protein_16 CG_GB_1_Protein_19 1 0.000000e+00 4.509286e-06 ; 0.358516 -4.509286e-06 0.000000e+00 9.930582e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 125 143 + O_GB_1_Protein_16 CD_GB_1_Protein_19 1 0.000000e+00 1.044733e-06 ; 0.317383 -1.044733e-06 0.000000e+00 3.467472e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 144 + O_GB_1_Protein_16 OE1_GB_1_Protein_19 1 0.000000e+00 6.216466e-06 ; 0.368238 -6.216466e-06 0.000000e+00 6.640860e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 125 145 + O_GB_1_Protein_16 OE2_GB_1_Protein_19 1 0.000000e+00 4.940864e-06 ; 0.361258 -4.940864e-06 0.000000e+00 6.454375e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 125 146 + O_GB_1_Protein_16 C_GB_1_Protein_19 1 0.000000e+00 9.945775e-07 ; 0.316085 -9.945775e-07 0.000000e+00 2.175045e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 147 + O_GB_1_Protein_16 O_GB_1_Protein_19 1 0.000000e+00 1.295165e-05 ; 0.391466 -1.295165e-05 0.000000e+00 6.758290e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 125 148 + O_GB_1_Protein_16 N_GB_1_Protein_20 1 0.000000e+00 5.335592e-07 ; 0.300099 -5.335592e-07 0.000000e+00 1.080447e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 125 149 + O_GB_1_Protein_16 CA_GB_1_Protein_20 1 0.000000e+00 4.893779e-06 ; 0.360969 -4.893779e-06 0.000000e+00 1.801785e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 125 150 + O_GB_1_Protein_16 CB_GB_1_Protein_20 1 0.000000e+00 1.776923e-06 ; 0.331746 -1.776923e-06 0.000000e+00 1.847227e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 125 151 O_GB_1_Protein_16 O_GB_1_Protein_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 153 O_GB_1_Protein_16 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 160 O_GB_1_Protein_16 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 125 165 @@ -5782,7 +7272,6 @@ CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.3639 O_GB_1_Protein_16 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 208 O_GB_1_Protein_16 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 125 215 O_GB_1_Protein_16 CD1_GB_1_Protein_30 1 1.944128e-03 6.182764e-06 ; 0.383480 1.528294e-01 6.796773e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 220 - O_GB_1_Protein_16 CD2_GB_1_Protein_30 1 0.000000e+00 1.098122e-06 ; 0.318704 -1.098122e-06 3.676000e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 221 O_GB_1_Protein_16 CE1_GB_1_Protein_30 1 8.948562e-04 8.841451e-07 ; 0.315594 2.264243e-01 7.553237e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 222 O_GB_1_Protein_16 CE2_GB_1_Protein_30 1 1.828202e-03 5.819850e-06 ; 0.383543 1.435742e-01 5.020888e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 223 O_GB_1_Protein_16 CZ_GB_1_Protein_30 1 9.782345e-04 1.050321e-06 ; 0.319997 2.277738e-01 7.894260e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 125 224 @@ -5831,11 +7320,16 @@ CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.3639 O_GB_1_Protein_16 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 125 436 N_GB_1_Protein_17 CA_GB_1_Protein_18 1 0.000000e+00 1.637130e-05 ; 0.399184 -1.637130e-05 1.000000e+00 9.999793e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 126 134 N_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 1.570245e-05 ; 0.397799 -1.570245e-05 3.179872e-01 2.586594e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 126 135 - N_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 4.032443e-07 ; 0.293178 -4.032443e-07 4.430275e-04 2.124217e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 126 136 - N_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 2.277064e-06 ; 0.338674 -2.277064e-06 3.337200e-04 7.369295e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 126 137 + N_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 4.004526e-07 ; 0.293008 -4.004526e-07 4.430275e-04 2.124217e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 126 136 + N_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 2.164444e-06 ; 0.337245 -2.164444e-06 3.337200e-04 7.369295e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 126 137 + N_GB_1_Protein_17 C_GB_1_Protein_18 1 0.000000e+00 8.653528e-07 ; 0.312440 -8.653528e-07 0.000000e+00 2.116357e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 126 138 + N_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 2.394839e-07 ; 0.280720 -2.394839e-07 0.000000e+00 9.570895e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 126 139 + N_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 1.055843e-06 ; 0.317663 -1.055843e-06 0.000000e+00 2.235345e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 126 140 + N_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 8.487919e-06 ; 0.377920 -8.487919e-06 0.000000e+00 1.156027e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 126 141 + N_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 4.081831e-06 ; 0.355553 -4.081831e-06 0.000000e+00 1.069292e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 126 143 + N_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 2.789708e-06 ; 0.344453 -2.789708e-06 0.000000e+00 5.217400e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 126 151 N_GB_1_Protein_17 CE1_GB_1_Protein_30 1 2.648535e-03 8.029856e-06 ; 0.380438 2.183955e-01 5.808175e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 126 222 N_GB_1_Protein_17 CZ_GB_1_Protein_30 1 3.080088e-03 1.157652e-05 ; 0.394308 2.048747e-01 3.731639e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 126 224 - N_GB_1_Protein_17 CE2_GB_1_Protein_33 1 0.000000e+00 1.957981e-06 ; 0.334439 -1.957981e-06 4.617750e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 126 252 CA_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 4.406622e-05 ; 0.433520 -4.406622e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 127 135 CA_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 1.246869e-05 ; 0.390228 -1.246869e-05 3.664698e-02 7.485848e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 127 136 CA_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 6.037081e-05 ; 0.445043 -6.037081e-05 9.649474e-01 7.131756e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 127 137 @@ -5843,16 +7337,28 @@ CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.3639 CA_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 9.638950e-06 ; 0.381946 -9.638950e-06 9.377729e-01 7.344066e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 127 139 CA_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 1.001030e-04 ; 0.464199 -1.001030e-04 6.784102e-03 5.041299e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 127 140 CA_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 5.634623e-05 ; 0.442492 -5.634623e-05 2.138660e-03 5.030034e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 127 141 + CA_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 2.747614e-05 ; 0.416786 -2.747614e-05 0.000000e+00 1.475893e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 127 142 CA_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 2.914297e-05 ; 0.418836 -2.914297e-05 6.386725e-04 1.566786e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 127 143 - CA_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 6.070586e-06 ; 0.367510 -6.070586e-06 8.120000e-06 3.977792e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 127 146 + CA_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 7.265094e-06 ; 0.373053 -7.265094e-06 0.000000e+00 1.562207e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 144 + CA_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 1.649941e-06 ; 0.329703 -1.649941e-06 0.000000e+00 6.001017e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 127 145 + CA_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 4.307740e-06 ; 0.357153 -4.307740e-06 8.120000e-06 3.977792e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 127 146 + CA_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 8.618078e-06 ; 0.378400 -8.618078e-06 0.000000e+00 3.480541e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 147 + CA_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 3.369532e-06 ; 0.349916 -3.369532e-06 0.000000e+00 3.883587e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 127 148 + CA_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 3.881578e-06 ; 0.354066 -3.881578e-06 0.000000e+00 4.900925e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 127 149 + CA_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 4.447813e-05 ; 0.433856 -4.447813e-05 0.000000e+00 1.928224e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 127 150 + CA_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 7.437101e-05 ; 0.452846 -7.437101e-05 0.000000e+00 1.295332e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 127 151 + CA_GB_1_Protein_17 C_GB_1_Protein_20 1 0.000000e+00 1.403070e-05 ; 0.394085 -1.403070e-05 0.000000e+00 8.146025e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 152 + CA_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 4.633047e-06 ; 0.359326 -4.633047e-06 0.000000e+00 1.111907e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 127 153 + CA_GB_1_Protein_17 CB_GB_1_Protein_21 1 0.000000e+00 6.838248e-05 ; 0.449689 -6.838248e-05 0.000000e+00 6.375225e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 127 156 + CA_GB_1_Protein_17 CG1_GB_1_Protein_21 1 0.000000e+00 2.521424e-05 ; 0.413813 -2.521424e-05 0.000000e+00 7.382275e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 127 157 + CA_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 2.697343e-05 ; 0.416145 -2.697343e-05 0.000000e+00 1.305200e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 127 158 CA_GB_1_Protein_17 CD1_GB_1_Protein_30 1 1.034619e-02 1.368765e-04 ; 0.486323 1.955114e-01 2.746891e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 220 CA_GB_1_Protein_17 CE1_GB_1_Protein_30 1 3.155541e-03 1.060935e-05 ; 0.387052 2.346383e-01 9.882355e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 222 CA_GB_1_Protein_17 CE2_GB_1_Protein_30 1 1.010971e-02 1.189836e-04 ; 0.476934 2.147487e-01 5.154853e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 223 CA_GB_1_Protein_17 CZ_GB_1_Protein_30 1 2.623871e-03 7.331227e-06 ; 0.375295 2.347730e-01 9.926013e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 224 - CA_GB_1_Protein_17 CE1_GB_1_Protein_33 1 0.000000e+00 1.373886e-05 ; 0.393395 -1.373886e-05 3.052950e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 127 251 CB_GB_1_Protein_17 CA_GB_1_Protein_18 1 0.000000e+00 2.342082e-05 ; 0.411276 -2.342082e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 134 CB_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 4.484736e-05 ; 0.434155 -4.484736e-05 1.000000e+00 9.986644e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 135 - CB_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 6.826879e-06 ; 0.371124 -6.826879e-06 2.469500e-05 8.602869e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 128 136 + CB_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 4.649227e-06 ; 0.359431 -4.649227e-06 2.469500e-05 8.602869e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 128 136 CB_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 1.503204e-04 ; 0.480196 -1.503204e-04 5.099885e-02 2.176373e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 128 137 CB_GB_1_Protein_17 C_GB_1_Protein_18 1 0.000000e+00 1.089307e-05 ; 0.385859 -1.089307e-05 9.966914e-01 8.796645e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 138 CB_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 1.065742e-05 ; 0.385157 -1.065742e-05 7.190980e-01 4.923745e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 128 139 @@ -5860,43 +7366,107 @@ CG2_GB_1_Protein_16 ND2_GB_1_Protein_37 1 0.000000e+00 5.403939e-06 ; 0.3639 CB_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 5.330922e-04 ; 0.533622 -5.330922e-04 4.429342e-02 3.310221e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 141 CB_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 3.288314e-05 ; 0.423072 -3.288314e-05 5.496050e-04 1.689158e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 128 142 CB_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 2.661224e-04 ; 0.503605 -2.661224e-04 1.057650e-02 1.651849e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 128 143 - CB_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 1.278468e-05 ; 0.391043 -1.278468e-05 2.099800e-04 4.515250e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 144 - CB_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 4.354988e-06 ; 0.357478 -4.354988e-06 2.809575e-04 2.044032e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 128 145 + CB_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 1.146241e-05 ; 0.387501 -1.146241e-05 2.099800e-04 4.515250e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 144 + CB_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 4.141691e-06 ; 0.355985 -4.141691e-06 2.809575e-04 2.044032e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 128 145 CB_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 3.269029e-06 ; 0.349034 -3.269029e-06 5.375325e-04 2.042346e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 128 146 + CB_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 1.144297e-05 ; 0.387446 -1.144297e-05 0.000000e+00 6.916734e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 147 + CB_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 7.144550e-06 ; 0.372533 -7.144550e-06 0.000000e+00 7.390634e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 128 148 + CB_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 4.868376e-06 ; 0.360813 -4.868376e-06 0.000000e+00 1.454484e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 128 149 + CB_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 6.364465e-05 ; 0.447006 -6.364465e-05 0.000000e+00 4.459971e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 150 + CB_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 3.797164e-05 ; 0.428175 -3.797164e-05 0.000000e+00 2.805256e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 128 151 + CB_GB_1_Protein_17 C_GB_1_Protein_20 1 0.000000e+00 1.635408e-05 ; 0.399149 -1.635408e-05 0.000000e+00 3.201950e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 152 + CB_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 5.236741e-06 ; 0.363013 -5.236741e-06 0.000000e+00 3.399790e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 128 153 + CB_GB_1_Protein_17 CA_GB_1_Protein_21 1 0.000000e+00 7.759733e-05 ; 0.454451 -7.759733e-05 0.000000e+00 1.878940e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 155 + CB_GB_1_Protein_17 CB_GB_1_Protein_21 1 0.000000e+00 8.166341e-05 ; 0.456389 -8.166341e-05 0.000000e+00 3.027227e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 156 + CB_GB_1_Protein_17 CG1_GB_1_Protein_21 1 0.000000e+00 2.969864e-05 ; 0.419496 -2.969864e-05 0.000000e+00 3.155480e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 128 157 + CB_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 1.620883e-05 ; 0.398853 -1.620883e-05 0.000000e+00 6.234935e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 128 158 + CB_GB_1_Protein_17 CA_GB_1_Protein_22 1 0.000000e+00 6.582070e-05 ; 0.448260 -6.582070e-05 0.000000e+00 4.720575e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 162 + CB_GB_1_Protein_17 CB_GB_1_Protein_22 1 0.000000e+00 3.476046e-05 ; 0.425034 -3.476046e-05 0.000000e+00 9.328800e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 128 163 + CB_GB_1_Protein_17 CG_GB_1_Protein_22 1 0.000000e+00 1.456261e-05 ; 0.395309 -1.456261e-05 0.000000e+00 1.114402e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 164 + CB_GB_1_Protein_17 OD1_GB_1_Protein_22 1 0.000000e+00 3.480669e-06 ; 0.350864 -3.480669e-06 0.000000e+00 6.000075e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 128 165 + CB_GB_1_Protein_17 OD2_GB_1_Protein_22 1 0.000000e+00 3.812717e-06 ; 0.353538 -3.812717e-06 0.000000e+00 1.282220e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 128 166 + CB_GB_1_Protein_17 CB_GB_1_Protein_24 1 0.000000e+00 2.389477e-05 ; 0.411963 -2.389477e-05 0.000000e+00 4.814650e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 128 176 + CB_GB_1_Protein_17 CA_GB_1_Protein_26 1 0.000000e+00 6.786739e-05 ; 0.449406 -6.786739e-05 0.000000e+00 6.001450e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 128 187 CB_GB_1_Protein_17 CE1_GB_1_Protein_30 1 1.002492e-02 1.412904e-04 ; 0.491479 1.778233e-01 1.539864e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 222 - CB_GB_1_Protein_17 CE2_GB_1_Protein_30 1 0.000000e+00 2.691295e-05 ; 0.416067 -2.691295e-05 1.300000e-07 1.998200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 223 CB_GB_1_Protein_17 CZ_GB_1_Protein_30 1 1.053061e-02 1.307502e-04 ; 0.481206 2.120337e-01 4.716647e-01 4.532500e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 128 224 OG1_GB_1_Protein_17 O_GB_1_Protein_17 1 0.000000e+00 1.970717e-06 ; 0.334620 -1.970717e-06 9.401604e-01 7.602303e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 129 132 OG1_GB_1_Protein_17 N_GB_1_Protein_18 1 0.000000e+00 1.078551e-06 ; 0.318227 -1.078551e-06 9.332312e-01 6.561457e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 129 133 OG1_GB_1_Protein_17 CA_GB_1_Protein_18 1 0.000000e+00 7.769306e-06 ; 0.375144 -7.769306e-06 9.007003e-01 4.777711e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 129 134 OG1_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 3.866390e-06 ; 0.353950 -3.866390e-06 2.269922e-03 9.271543e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 129 135 +OG1_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 5.454436e-07 ; 0.300651 -5.454436e-07 0.000000e+00 1.747922e-02 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 129 136 +OG1_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 2.117961e-06 ; 0.336635 -2.117961e-06 0.000000e+00 2.899289e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 129 137 OG1_GB_1_Protein_17 C_GB_1_Protein_18 1 0.000000e+00 3.757771e-06 ; 0.353111 -3.757771e-06 2.762434e-02 1.070947e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 129 138 OG1_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 3.561286e-06 ; 0.351534 -3.561286e-06 1.378166e-02 9.615744e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 129 139 -OG1_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 5.005955e-06 ; 0.361652 -5.005955e-06 3.515325e-04 4.417721e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 129 143 +OG1_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 1.042571e-06 ; 0.317328 -1.042571e-06 0.000000e+00 3.267803e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 129 140 +OG1_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 5.514833e-06 ; 0.364581 -5.514833e-06 0.000000e+00 5.208070e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 129 141 +OG1_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 3.485150e-06 ; 0.350901 -3.485150e-06 0.000000e+00 3.457191e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 129 142 +OG1_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 4.910492e-06 ; 0.361072 -4.910492e-06 3.515325e-04 4.417721e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 129 143 +OG1_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 1.365020e-06 ; 0.324535 -1.365020e-06 0.000000e+00 1.502220e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 129 144 +OG1_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 4.059123e-07 ; 0.293339 -4.059123e-07 0.000000e+00 9.637762e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 129 145 +OG1_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 3.457090e-07 ; 0.289440 -3.457090e-07 0.000000e+00 8.221915e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 129 146 +OG1_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 8.663376e-07 ; 0.312469 -8.663376e-07 0.000000e+00 1.725782e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 129 147 +OG1_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 1.380496e-06 ; 0.324840 -1.380496e-06 0.000000e+00 2.751782e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 129 148 +OG1_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 8.313472e-07 ; 0.311398 -8.313472e-07 0.000000e+00 3.235390e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 129 149 +OG1_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 4.547266e-06 ; 0.358767 -4.547266e-06 0.000000e+00 1.345847e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 129 150 +OG1_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 4.262144e-06 ; 0.356836 -4.262144e-06 0.000000e+00 1.040727e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 129 151 +OG1_GB_1_Protein_17 C_GB_1_Protein_20 1 0.000000e+00 1.177571e-06 ; 0.320565 -1.177571e-06 0.000000e+00 5.816150e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 129 152 +OG1_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 4.275445e-07 ; 0.294611 -4.275445e-07 0.000000e+00 1.777847e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 129 153 +OG1_GB_1_Protein_17 CG1_GB_1_Protein_21 1 0.000000e+00 2.182725e-06 ; 0.337481 -2.182725e-06 0.000000e+00 6.770350e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 129 157 +OG1_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 2.429820e-06 ; 0.340511 -2.429820e-06 0.000000e+00 1.690120e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 129 158 +OG1_GB_1_Protein_17 OD2_GB_1_Protein_22 1 0.000000e+00 2.972792e-07 ; 0.285823 -2.972792e-07 0.000000e+00 4.963125e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 129 166 CG2_GB_1_Protein_17 O_GB_1_Protein_17 1 0.000000e+00 5.730617e-06 ; 0.365749 -5.730617e-06 7.724897e-01 9.060124e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 130 132 CG2_GB_1_Protein_17 N_GB_1_Protein_18 1 0.000000e+00 3.589088e-06 ; 0.351762 -3.589088e-06 9.999978e-01 9.696846e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 130 133 CG2_GB_1_Protein_17 CA_GB_1_Protein_18 1 0.000000e+00 4.146752e-05 ; 0.431329 -4.146752e-05 9.457278e-01 6.513803e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 134 CG2_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 9.719110e-05 ; 0.463058 -9.719110e-05 7.617056e-02 2.223016e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 135 +CG2_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 1.798095e-06 ; 0.332074 -1.798095e-06 0.000000e+00 3.258503e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 130 136 +CG2_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 1.506038e-05 ; 0.396418 -1.506038e-05 0.000000e+00 4.005917e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 130 137 CG2_GB_1_Protein_17 C_GB_1_Protein_18 1 0.000000e+00 8.824613e-06 ; 0.379147 -8.824613e-06 7.183485e-02 2.689689e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 138 CG2_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 7.319879e-06 ; 0.373286 -7.319879e-06 5.109553e-02 1.992180e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 130 139 CG2_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 3.244955e-05 ; 0.422604 -3.244955e-05 5.261572e-03 7.502638e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 130 140 CG2_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 2.008522e-04 ; 0.491933 -2.008522e-04 9.769975e-03 1.371979e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 141 CG2_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 1.938915e-05 ; 0.404852 -1.938915e-05 7.970600e-04 8.128929e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 130 142 CG2_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 1.844013e-05 ; 0.403163 -1.844013e-05 3.835320e-03 8.340351e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 130 143 -CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.374619 -7.639632e-06 3.997500e-06 2.000725e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 224 +CG2_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 4.975564e-06 ; 0.361468 -4.975564e-06 0.000000e+00 3.341071e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 144 +CG2_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 2.129427e-06 ; 0.336787 -2.129427e-06 0.000000e+00 1.570912e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 130 145 +CG2_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 3.845086e-06 ; 0.353787 -3.845086e-06 0.000000e+00 1.480488e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 130 146 +CG2_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 4.471338e-06 ; 0.358264 -4.471338e-06 0.000000e+00 2.535529e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 147 +CG2_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 7.269613e-06 ; 0.373072 -7.269613e-06 0.000000e+00 3.068833e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 130 148 +CG2_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 1.817240e-06 ; 0.332367 -1.817240e-06 0.000000e+00 6.526557e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 130 149 +CG2_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 2.312880e-05 ; 0.410846 -2.312880e-05 0.000000e+00 2.064233e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 150 +CG2_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 1.687891e-05 ; 0.400201 -1.687891e-05 0.000000e+00 1.559434e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 130 151 +CG2_GB_1_Protein_17 C_GB_1_Protein_20 1 0.000000e+00 5.538658e-06 ; 0.364712 -5.538658e-06 0.000000e+00 1.716505e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 152 +CG2_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 1.811168e-06 ; 0.332274 -1.811168e-06 0.000000e+00 2.200692e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 130 153 +CG2_GB_1_Protein_17 CA_GB_1_Protein_21 1 0.000000e+00 2.696302e-05 ; 0.416132 -2.696302e-05 0.000000e+00 1.300807e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 155 +CG2_GB_1_Protein_17 CB_GB_1_Protein_21 1 0.000000e+00 3.037416e-05 ; 0.420283 -3.037416e-05 0.000000e+00 3.927355e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 156 +CG2_GB_1_Protein_17 CG1_GB_1_Protein_21 1 0.000000e+00 1.079110e-05 ; 0.385557 -1.079110e-05 0.000000e+00 3.262102e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 130 157 +CG2_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 2.085337e-05 ; 0.407316 -2.085337e-05 0.000000e+00 5.294805e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 130 158 +CG2_GB_1_Protein_17 CB_GB_1_Protein_22 1 0.000000e+00 1.174410e-05 ; 0.388286 -1.174410e-05 0.000000e+00 5.315175e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 130 163 +CG2_GB_1_Protein_17 CG_GB_1_Protein_22 1 0.000000e+00 5.067258e-06 ; 0.362019 -5.067258e-06 0.000000e+00 7.971700e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 130 164 +CG2_GB_1_Protein_17 OD2_GB_1_Protein_22 1 0.000000e+00 1.326339e-06 ; 0.323759 -1.326339e-06 0.000000e+00 9.102025e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 130 166 +CG2_GB_1_Protein_17 CA_GB_1_Protein_24 1 0.000000e+00 2.486841e-05 ; 0.413337 -2.486841e-05 0.000000e+00 6.599925e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 175 +CG2_GB_1_Protein_17 CB_GB_1_Protein_24 1 0.000000e+00 8.898308e-06 ; 0.379410 -8.898308e-06 0.000000e+00 5.999550e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 130 176 +CG2_GB_1_Protein_17 CA_GB_1_Protein_26 1 0.000000e+00 2.457309e-05 ; 0.412925 -2.457309e-05 0.000000e+00 5.997800e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 130 187 C_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 1.898532e-06 ; 0.333581 -1.898532e-06 9.235765e-01 8.385921e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 131 136 C_GB_1_Protein_17 CG2_GB_1_Protein_18 1 0.000000e+00 1.159536e-05 ; 0.387874 -1.159536e-05 9.999876e-01 9.886284e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 131 137 C_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 8.377113e-06 ; 0.377507 -8.377113e-06 9.996599e-01 9.378823e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 131 139 C_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.495306e-01 9.902218e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 131 140 C_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 1.619616e-04 ; 0.483190 -1.619616e-04 2.391937e-02 9.148581e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 131 141 + C_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 6.185421e-06 ; 0.368084 -6.185421e-06 0.000000e+00 2.740122e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 131 142 C_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 6.780450e-06 ; 0.370913 -6.780450e-06 5.062550e-04 2.301807e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 131 143 - C_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 8.968466e-07 ; 0.313372 -8.968466e-07 1.892200e-04 2.580142e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 131 146 - C_GB_1_Protein_17 CG1_GB_1_Protein_29 1 0.000000e+00 6.978530e-06 ; 0.371804 -6.978530e-06 1.172000e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 131 212 + C_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 1.316703e-06 ; 0.323562 -1.316703e-06 0.000000e+00 1.029278e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 144 + C_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 8.551662e-07 ; 0.312131 -8.551662e-07 0.000000e+00 3.865797e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 131 145 + C_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 8.199682e-07 ; 0.311040 -8.199682e-07 1.892200e-04 2.580142e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 131 146 + C_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 1.904672e-06 ; 0.333671 -1.904672e-06 0.000000e+00 5.479842e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 147 + C_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 6.874495e-07 ; 0.306504 -6.874495e-07 0.000000e+00 3.530282e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 131 148 + C_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 9.253502e-07 ; 0.314190 -9.253502e-07 0.000000e+00 7.887830e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 131 149 + C_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 7.808340e-06 ; 0.375301 -7.808340e-06 0.000000e+00 1.208902e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 131 150 + C_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 3.177820e-06 ; 0.348212 -3.177820e-06 0.000000e+00 7.110915e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 131 151 + C_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 9.073101e-07 ; 0.313675 -9.073101e-07 0.000000e+00 9.661625e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 131 153 + C_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 5.137225e-06 ; 0.362433 -5.137225e-06 0.000000e+00 8.932850e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 131 158 C_GB_1_Protein_17 CD1_GB_1_Protein_30 1 3.826095e-03 2.491994e-05 ; 0.432147 1.468604e-01 5.590864e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 220 C_GB_1_Protein_17 CE1_GB_1_Protein_30 1 1.659548e-03 2.949036e-06 ; 0.348029 2.334745e-01 9.513096e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 222 C_GB_1_Protein_17 CE2_GB_1_Protein_30 1 3.681462e-03 2.370487e-05 ; 0.431323 1.429364e-01 4.917192e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 223 C_GB_1_Protein_17 CZ_GB_1_Protein_30 1 1.713460e-03 3.148462e-06 ; 0.349975 2.331254e-01 9.405041e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 224 - C_GB_1_Protein_17 CE1_GB_1_Protein_33 1 0.000000e+00 2.604141e-06 ; 0.342483 -2.604141e-06 4.501300e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 131 251 O_GB_1_Protein_17 O_GB_1_Protein_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 132 O_GB_1_Protein_17 CB_GB_1_Protein_18 1 0.000000e+00 4.476974e-07 ; 0.295744 -4.476974e-07 9.999799e-01 9.999988e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 135 O_GB_1_Protein_17 OG1_GB_1_Protein_18 1 0.000000e+00 5.255531e-07 ; 0.299722 -5.255531e-07 5.937831e-01 6.604392e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 132 136 @@ -5904,16 +7474,25 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 O_GB_1_Protein_17 C_GB_1_Protein_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.989183e-01 9.983735e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 138 O_GB_1_Protein_17 O_GB_1_Protein_18 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.221432e-01 9.663552e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 132 139 O_GB_1_Protein_17 N_GB_1_Protein_19 1 0.000000e+00 1.901013e-06 ; 0.333617 -1.901013e-06 2.836402e-03 8.480571e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 132 140 - O_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 5.835950e-06 ; 0.366305 -5.835950e-06 3.536725e-04 7.015186e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 141 - O_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 4.525327e-06 ; 0.358622 -4.525327e-06 1.312500e-06 2.949622e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 132 142 - O_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 5.631989e-06 ; 0.365221 -5.631989e-06 2.037025e-04 2.711619e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 132 143 - O_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 145 - O_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 5.207677e-06 ; 0.362844 -5.207677e-06 1.895550e-04 6.848751e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 132 146 - O_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 148 - O_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 153 + O_GB_1_Protein_17 CA_GB_1_Protein_19 1 0.000000e+00 5.696780e-06 ; 0.365569 -5.696780e-06 3.536725e-04 7.015186e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 141 + O_GB_1_Protein_17 CB_GB_1_Protein_19 1 0.000000e+00 2.990787e-06 ; 0.346457 -2.990787e-06 1.312500e-06 2.949622e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 132 142 + O_GB_1_Protein_17 CG_GB_1_Protein_19 1 0.000000e+00 5.419830e-06 ; 0.364054 -5.419830e-06 2.037025e-04 2.711619e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 132 143 + O_GB_1_Protein_17 CD_GB_1_Protein_19 1 0.000000e+00 7.398450e-07 ; 0.308386 -7.398450e-07 0.000000e+00 4.100796e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 144 + O_GB_1_Protein_17 OE1_GB_1_Protein_19 1 0.000000e+00 6.100830e-06 ; 0.367662 -6.100830e-06 0.000000e+00 6.887141e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 132 145 + O_GB_1_Protein_17 OE2_GB_1_Protein_19 1 0.000000e+00 4.929334e-06 ; 0.361187 -4.929334e-06 1.895550e-04 6.848751e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 132 146 + O_GB_1_Protein_17 C_GB_1_Protein_19 1 0.000000e+00 6.359377e-07 ; 0.304521 -6.359377e-07 0.000000e+00 4.150760e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 147 + O_GB_1_Protein_17 O_GB_1_Protein_19 1 0.000000e+00 8.212553e-06 ; 0.376883 -8.212553e-06 0.000000e+00 1.189751e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 132 148 + O_GB_1_Protein_17 N_GB_1_Protein_20 1 0.000000e+00 6.614922e-07 ; 0.305523 -6.614922e-07 0.000000e+00 1.222207e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 132 149 + O_GB_1_Protein_17 CA_GB_1_Protein_20 1 0.000000e+00 4.186743e-06 ; 0.356306 -4.186743e-06 0.000000e+00 1.689627e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 150 + O_GB_1_Protein_17 CB_GB_1_Protein_20 1 0.000000e+00 3.424289e-06 ; 0.350387 -3.424289e-06 0.000000e+00 1.249647e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 132 151 + O_GB_1_Protein_17 C_GB_1_Protein_20 1 0.000000e+00 9.137915e-07 ; 0.313861 -9.137915e-07 0.000000e+00 1.026182e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 152 + O_GB_1_Protein_17 O_GB_1_Protein_20 1 0.000000e+00 1.163000e-05 ; 0.387970 -1.163000e-05 0.000000e+00 8.951482e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 132 153 + O_GB_1_Protein_17 CA_GB_1_Protein_21 1 0.000000e+00 4.380240e-06 ; 0.357650 -4.380240e-06 0.000000e+00 6.963150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 155 + O_GB_1_Protein_17 CB_GB_1_Protein_21 1 0.000000e+00 4.344760e-06 ; 0.357408 -4.344760e-06 0.000000e+00 6.520475e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 132 156 + O_GB_1_Protein_17 CG2_GB_1_Protein_21 1 0.000000e+00 1.740642e-06 ; 0.331176 -1.740642e-06 0.000000e+00 1.534480e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 132 158 O_GB_1_Protein_17 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 160 - O_GB_1_Protein_17 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 165 - O_GB_1_Protein_17 OD2_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 166 + O_GB_1_Protein_17 OD1_GB_1_Protein_22 1 0.000000e+00 2.473537e-06 ; 0.341017 -2.473537e-06 0.000000e+00 5.278050e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 132 165 + O_GB_1_Protein_17 OD2_GB_1_Protein_22 1 0.000000e+00 2.513458e-06 ; 0.341473 -2.513458e-06 0.000000e+00 5.989225e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 132 166 O_GB_1_Protein_17 O_GB_1_Protein_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 168 O_GB_1_Protein_17 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 173 O_GB_1_Protein_17 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 178 @@ -5923,7 +7502,6 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 O_GB_1_Protein_17 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 197 O_GB_1_Protein_17 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 199 O_GB_1_Protein_17 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 208 - O_GB_1_Protein_17 CG1_GB_1_Protein_29 1 0.000000e+00 1.563455e-06 ; 0.328227 -1.563455e-06 3.376475e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 132 212 O_GB_1_Protein_17 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 215 O_GB_1_Protein_17 CE1_GB_1_Protein_30 1 1.396017e-03 2.251787e-06 ; 0.342457 2.163687e-01 5.435474e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 222 O_GB_1_Protein_17 CZ_GB_1_Protein_30 1 1.944878e-03 4.930347e-06 ; 0.369259 1.917993e-01 2.432712e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 224 @@ -5931,9 +7509,6 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 O_GB_1_Protein_17 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 235 O_GB_1_Protein_17 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 241 O_GB_1_Protein_17 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 244 - O_GB_1_Protein_17 CD1_GB_1_Protein_33 1 0.000000e+00 1.074212e-06 ; 0.318120 -1.074212e-06 4.591250e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 249 - O_GB_1_Protein_17 CZ_GB_1_Protein_33 1 0.000000e+00 9.717842e-07 ; 0.315474 -9.717842e-07 1.190075e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 132 253 - O_GB_1_Protein_17 OH_GB_1_Protein_33 1 0.000000e+00 3.987809e-07 ; 0.292906 -3.987809e-07 2.164825e-04 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 132 254 O_GB_1_Protein_17 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 256 O_GB_1_Protein_17 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 261 O_GB_1_Protein_17 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 132 266 @@ -5974,9 +7549,15 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 O_GB_1_Protein_17 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 435 O_GB_1_Protein_17 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 132 436 N_GB_1_Protein_18 CA_GB_1_Protein_19 1 0.000000e+00 1.577418e-05 ; 0.397950 -1.577418e-05 1.000000e+00 9.997002e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 133 141 - N_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 4.151139e-06 ; 0.356052 -4.151139e-06 7.349500e-05 1.992363e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 133 142 + N_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 3.276851e-06 ; 0.349104 -3.276851e-06 7.349500e-05 1.992363e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 133 142 N_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 2.442644e-06 ; 0.340660 -2.442644e-06 2.014537e-03 1.133065e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 133 143 - N_GB_1_Protein_18 OE2_GB_1_Protein_19 1 0.000000e+00 4.330885e-07 ; 0.294927 -4.330885e-07 1.893500e-04 2.306250e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 133 146 + N_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 1.574238e-06 ; 0.328415 -1.574238e-06 0.000000e+00 6.409725e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 133 144 + N_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 3.945431e-07 ; 0.292645 -3.945431e-07 0.000000e+00 5.157050e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 133 145 + N_GB_1_Protein_18 C_GB_1_Protein_19 1 0.000000e+00 9.274451e-07 ; 0.314249 -9.274451e-07 0.000000e+00 2.991443e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 133 147 + N_GB_1_Protein_18 O_GB_1_Protein_19 1 0.000000e+00 2.318858e-07 ; 0.279967 -2.318858e-07 0.000000e+00 8.909510e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 133 148 + N_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 1.062895e-06 ; 0.317839 -1.062895e-06 0.000000e+00 2.378200e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 133 149 + N_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 8.573662e-06 ; 0.378237 -8.573662e-06 0.000000e+00 1.261155e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 133 150 + N_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 2.893922e-06 ; 0.345507 -2.893922e-06 0.000000e+00 6.987700e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 133 151 N_GB_1_Protein_18 CE1_GB_1_Protein_30 1 1.722452e-03 3.182718e-06 ; 0.350301 2.330430e-01 9.379717e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 133 222 N_GB_1_Protein_18 CE2_GB_1_Protein_30 1 3.229345e-03 1.446825e-05 ; 0.406023 1.801993e-01 1.664355e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 133 223 N_GB_1_Protein_18 CZ_GB_1_Protein_30 1 1.153919e-03 1.420663e-06 ; 0.327380 2.343149e-01 9.778331e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 133 224 @@ -5990,12 +7571,21 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 CA_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 2.150025e-05 ; 0.408354 -2.150025e-05 6.827254e-01 4.673390e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 134 149 CA_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 1.036592e-04 ; 0.465551 -1.036592e-04 6.864053e-01 4.510634e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 150 CA_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 3.374037e-05 ; 0.423980 -3.374037e-05 2.566573e-01 8.822952e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 151 + CA_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 7.144885e-06 ; 0.372534 -7.144885e-06 0.000000e+00 1.501165e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 152 + CA_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 2.834032e-06 ; 0.344906 -2.834032e-06 0.000000e+00 2.440263e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 134 153 + CA_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 8.919835e-06 ; 0.379487 -8.919835e-06 0.000000e+00 1.792182e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 134 154 + CA_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 3.162576e-05 ; 0.421700 -3.162576e-05 0.000000e+00 7.498242e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 155 + CA_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 3.630644e-05 ; 0.426578 -3.630644e-05 0.000000e+00 9.980330e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 156 + CA_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 2.450046e-05 ; 0.412824 -2.450046e-05 0.000000e+00 6.720730e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 157 + CA_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 1.800135e-05 ; 0.402354 -1.800135e-05 0.000000e+00 1.101781e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 158 + CA_GB_1_Protein_18 C_GB_1_Protein_21 1 0.000000e+00 1.402941e-05 ; 0.394082 -1.402941e-05 0.000000e+00 8.139850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 159 + CA_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 4.891550e-06 ; 0.360956 -4.891550e-06 0.000000e+00 1.794362e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 134 160 + CA_GB_1_Protein_18 CA_GB_1_Protein_22 1 0.000000e+00 6.786569e-05 ; 0.449405 -6.786569e-05 0.000000e+00 6.000250e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 162 CA_GB_1_Protein_18 CA_GB_1_Protein_26 1 2.209004e-02 6.823603e-04 ; 0.560148 1.787801e-01 1.588836e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 187 CA_GB_1_Protein_18 CB_GB_1_Protein_26 1 1.122243e-02 1.994713e-04 ; 0.510856 1.578460e-01 8.009248e-02 2.000000e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 188 CA_GB_1_Protein_18 CB_GB_1_Protein_29 1 2.079251e-02 5.757731e-04 ; 0.550036 1.877165e-01 2.128489e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 134 211 CA_GB_1_Protein_18 CG1_GB_1_Protein_29 1 1.252006e-02 1.978829e-04 ; 0.500957 1.980363e-01 2.983473e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 212 CA_GB_1_Protein_18 CG2_GB_1_Protein_29 1 1.161599e-02 1.920316e-04 ; 0.504723 1.756627e-01 1.434755e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 134 213 - CA_GB_1_Protein_18 CG_GB_1_Protein_30 1 0.000000e+00 1.730994e-05 ; 0.401043 -1.730994e-05 3.724000e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 219 CA_GB_1_Protein_18 CD1_GB_1_Protein_30 1 1.039320e-02 1.366994e-04 ; 0.485851 1.975479e-01 2.936168e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 220 CA_GB_1_Protein_18 CE1_GB_1_Protein_30 1 4.275679e-03 1.946097e-05 ; 0.407093 2.348474e-01 9.950202e-01 1.515000e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 222 CA_GB_1_Protein_18 CE2_GB_1_Protein_30 1 9.627812e-03 1.061716e-04 ; 0.471788 2.182664e-01 5.783687e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 134 223 @@ -6003,17 +7593,32 @@ CG2_GB_1_Protein_17 CZ_GB_1_Protein_30 1 0.000000e+00 7.639632e-06 ; 0.3746 CB_GB_1_Protein_18 CA_GB_1_Protein_19 1 0.000000e+00 3.497665e-05 ; 0.425254 -3.497665e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 141 CB_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 3.345297e-05 ; 0.423678 -3.345297e-05 9.993117e-01 9.154341e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 135 142 CB_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 1.831853e-04 ; 0.488174 -1.831853e-04 6.987098e-02 3.318415e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 135 143 - CB_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 8.466522e-06 ; 0.377841 -8.466522e-06 2.469925e-04 1.548984e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 144 - CB_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 4.436544e-06 ; 0.358031 -4.436544e-06 1.894825e-04 2.211305e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 145 - CB_GB_1_Protein_18 OE2_GB_1_Protein_19 1 0.000000e+00 4.657881e-06 ; 0.359486 -4.657881e-06 1.894900e-04 3.668662e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 146 + CB_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 7.419819e-06 ; 0.373708 -7.419819e-06 2.469925e-04 1.548984e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 144 + CB_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 4.051012e-06 ; 0.355329 -4.051012e-06 1.894825e-04 2.211305e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 145 + CB_GB_1_Protein_18 OE2_GB_1_Protein_19 1 0.000000e+00 4.272366e-06 ; 0.356908 -4.272366e-06 1.894900e-04 3.668662e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 146 CB_GB_1_Protein_18 C_GB_1_Protein_19 1 0.000000e+00 5.636352e-06 ; 0.365244 -5.636352e-06 9.999896e-01 7.750583e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 147 CB_GB_1_Protein_18 O_GB_1_Protein_19 1 0.000000e+00 5.421119e-06 ; 0.364061 -5.421119e-06 9.353228e-01 3.395203e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 135 148 CB_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 2.666833e-05 ; 0.415751 -2.666833e-05 3.937413e-01 1.839462e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 135 149 CB_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 1.195691e-04 ; 0.471124 -1.195691e-04 7.829612e-01 2.749999e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 150 CB_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 4.574836e-05 ; 0.434875 -4.574836e-05 7.074229e-01 1.118534e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 151 - CB_GB_1_Protein_18 CG2_GB_1_Protein_25 1 0.000000e+00 3.347923e-05 ; 0.423706 -3.347923e-05 2.831000e-05 6.643100e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 183 - CB_GB_1_Protein_18 C_GB_1_Protein_25 1 0.000000e+00 1.475639e-05 ; 0.395745 -1.475639e-05 1.676375e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 184 - CB_GB_1_Protein_18 O_GB_1_Protein_25 1 0.000000e+00 5.102397e-06 ; 0.362227 -5.102397e-06 7.898750e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 135 185 + CB_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 9.840625e-06 ; 0.382606 -9.840625e-06 0.000000e+00 3.542905e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 152 + CB_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 6.932052e-06 ; 0.371597 -6.932052e-06 0.000000e+00 4.604185e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 135 153 + CB_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 3.207927e-06 ; 0.348486 -3.207927e-06 0.000000e+00 4.703115e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 135 154 + CB_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 4.630270e-05 ; 0.435312 -4.630270e-05 0.000000e+00 1.790673e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 155 + CB_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 4.837003e-05 ; 0.436899 -4.837003e-05 0.000000e+00 1.920263e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 156 + CB_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 2.932279e-05 ; 0.419051 -2.932279e-05 0.000000e+00 1.283316e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 157 + CB_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 2.265823e-05 ; 0.410143 -2.265823e-05 0.000000e+00 1.395223e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 158 + CB_GB_1_Protein_18 C_GB_1_Protein_21 1 0.000000e+00 1.515765e-05 ; 0.396630 -1.515765e-05 0.000000e+00 1.582310e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 159 + CB_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 5.178530e-06 ; 0.362675 -5.178530e-06 0.000000e+00 3.052450e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 135 160 + CB_GB_1_Protein_18 CA_GB_1_Protein_22 1 0.000000e+00 8.149958e-05 ; 0.456313 -8.149958e-05 0.000000e+00 2.969610e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 162 + CB_GB_1_Protein_18 CB_GB_1_Protein_22 1 0.000000e+00 3.915424e-05 ; 0.429271 -3.915424e-05 0.000000e+00 2.698015e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 135 163 + CB_GB_1_Protein_18 CG_GB_1_Protein_22 1 0.000000e+00 1.611642e-05 ; 0.398663 -1.611642e-05 0.000000e+00 2.783605e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 164 + CB_GB_1_Protein_18 OD1_GB_1_Protein_22 1 0.000000e+00 4.127321e-06 ; 0.355882 -4.127321e-06 0.000000e+00 2.632945e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 165 + CB_GB_1_Protein_18 OD2_GB_1_Protein_22 1 0.000000e+00 4.025063e-06 ; 0.355138 -4.025063e-06 0.000000e+00 2.083890e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 135 166 + CB_GB_1_Protein_18 CA_GB_1_Protein_23 1 0.000000e+00 7.086738e-05 ; 0.451028 -7.086738e-05 0.000000e+00 8.532575e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 170 + CB_GB_1_Protein_18 CB_GB_1_Protein_23 1 0.000000e+00 2.653479e-05 ; 0.415577 -2.653479e-05 0.000000e+00 1.132317e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 171 + CB_GB_1_Protein_18 CB_GB_1_Protein_25 1 0.000000e+00 7.314034e-05 ; 0.452217 -7.314034e-05 0.000000e+00 1.113955e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 181 + CB_GB_1_Protein_18 CG2_GB_1_Protein_25 1 0.000000e+00 2.488854e-05 ; 0.413365 -2.488854e-05 2.831000e-05 6.643100e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 183 CB_GB_1_Protein_18 CA_GB_1_Protein_26 1 1.254388e-02 1.707505e-04 ; 0.488639 2.303785e-01 8.596577e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 135 187 CB_GB_1_Protein_18 CB_GB_1_Protein_26 1 8.557232e-03 8.250722e-05 ; 0.461346 2.218782e-01 6.509247e-01 1.998525e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 135 188 CB_GB_1_Protein_18 C_GB_1_Protein_26 1 7.325872e-03 9.198276e-05 ; 0.482104 1.458654e-01 5.411769e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 135 189 @@ -6039,47 +7644,75 @@ OG1_GB_1_Protein_18 N_GB_1_Protein_19 1 0.000000e+00 4.411918e-07 ; 0.2953 OG1_GB_1_Protein_18 CA_GB_1_Protein_19 1 0.000000e+00 3.159969e-06 ; 0.348049 -3.159969e-06 9.636195e-01 4.883417e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 141 OG1_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 9.570573e-06 ; 0.381720 -9.570573e-06 1.517367e-01 6.045645e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 136 142 OG1_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 3.675826e-06 ; 0.352462 -3.675826e-06 3.103567e-03 4.992957e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 136 143 -OG1_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 1.586301e-06 ; 0.328624 -1.586301e-06 1.894575e-04 3.775035e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 144 -OG1_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 3.502660e-07 ; 0.289756 -3.502660e-07 1.894500e-04 8.208575e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 136 145 +OG1_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 1.455337e-06 ; 0.326272 -1.455337e-06 1.894575e-04 3.775035e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 144 +OG1_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 3.165277e-07 ; 0.287321 -3.165277e-07 1.894500e-04 8.208575e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 136 145 +OG1_GB_1_Protein_18 OE2_GB_1_Protein_19 1 0.000000e+00 3.391072e-07 ; 0.288976 -3.391072e-07 0.000000e+00 1.481130e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 136 146 OG1_GB_1_Protein_18 C_GB_1_Protein_19 1 0.000000e+00 1.340937e-06 ; 0.324054 -1.340937e-06 7.642303e-01 8.482111e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 147 OG1_GB_1_Protein_18 O_GB_1_Protein_19 1 0.000000e+00 3.568481e-07 ; 0.290206 -3.568481e-07 6.503742e-01 6.647739e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 136 148 OG1_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 5.650745e-07 ; 0.301538 -5.650745e-07 3.806775e-03 2.559342e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 136 149 OG1_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 1.861752e-05 ; 0.403484 -1.861752e-05 3.087232e-02 3.851260e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 150 OG1_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 6.093332e-06 ; 0.367625 -6.093332e-06 5.587287e-02 2.719324e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 151 +OG1_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 8.384304e-07 ; 0.311618 -8.384304e-07 0.000000e+00 8.780930e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 152 +OG1_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 8.738649e-07 ; 0.312695 -8.738649e-07 0.000000e+00 1.671515e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 136 153 +OG1_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 7.696148e-07 ; 0.309402 -7.696148e-07 0.000000e+00 1.580790e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 136 154 +OG1_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 7.382921e-06 ; 0.373553 -7.382921e-06 0.000000e+00 4.164207e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 155 +OG1_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 5.253833e-06 ; 0.363111 -5.253833e-06 0.000000e+00 5.476920e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 156 +OG1_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 1.602499e-06 ; 0.328902 -1.602499e-06 0.000000e+00 4.865170e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 157 +OG1_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 2.693077e-06 ; 0.343443 -2.693077e-06 0.000000e+00 4.479295e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 158 +OG1_GB_1_Protein_18 C_GB_1_Protein_21 1 0.000000e+00 1.184125e-06 ; 0.320713 -1.184125e-06 0.000000e+00 6.078550e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 159 +OG1_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 4.055643e-07 ; 0.293318 -4.055643e-07 0.000000e+00 1.116627e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 136 160 +OG1_GB_1_Protein_18 CA_GB_1_Protein_22 1 0.000000e+00 6.205735e-06 ; 0.368185 -6.205735e-06 0.000000e+00 8.592950e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 162 +OG1_GB_1_Protein_18 CB_GB_1_Protein_22 1 0.000000e+00 3.175658e-06 ; 0.348193 -3.175658e-06 0.000000e+00 1.352015e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 136 163 +OG1_GB_1_Protein_18 CG_GB_1_Protein_22 1 0.000000e+00 1.287615e-06 ; 0.322960 -1.287615e-06 0.000000e+00 1.220230e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 164 +OG1_GB_1_Protein_18 OD1_GB_1_Protein_22 1 0.000000e+00 3.338191e-07 ; 0.288598 -3.338191e-07 0.000000e+00 1.289920e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 136 165 +OG1_GB_1_Protein_18 OD2_GB_1_Protein_22 1 0.000000e+00 3.145199e-07 ; 0.287169 -3.145199e-07 0.000000e+00 7.788875e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 136 166 +OG1_GB_1_Protein_18 CB_GB_1_Protein_23 1 0.000000e+00 2.150246e-06 ; 0.337060 -2.150246e-06 0.000000e+00 6.003275e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 171 OG1_GB_1_Protein_18 CA_GB_1_Protein_26 1 4.676070e-03 3.725355e-05 ; 0.446904 1.467352e-01 5.568017e-02 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 187 -OG1_GB_1_Protein_18 C_GB_1_Protein_26 1 0.000000e+00 1.320439e-06 ; 0.323638 -1.320439e-06 1.375825e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 189 OG1_GB_1_Protein_18 CA_GB_1_Protein_29 1 2.801378e-03 2.452279e-05 ; 0.453976 8.000433e-02 6.272070e-03 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 210 OG1_GB_1_Protein_18 CB_GB_1_Protein_29 1 3.085017e-03 1.078413e-05 ; 0.389572 2.206327e-01 6.249305e-01 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 136 211 OG1_GB_1_Protein_18 CG1_GB_1_Protein_29 1 1.077420e-03 1.334361e-06 ; 0.327704 2.174887e-01 5.638356e-01 1.814675e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 212 OG1_GB_1_Protein_18 CG2_GB_1_Protein_29 1 1.204334e-03 1.690094e-06 ; 0.334601 2.145472e-01 5.120977e-01 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 136 213 -OG1_GB_1_Protein_18 C_GB_1_Protein_29 1 0.000000e+00 1.255561e-06 ; 0.322282 -1.255561e-06 2.129550e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 214 -OG1_GB_1_Protein_18 N_GB_1_Protein_30 1 0.000000e+00 8.119657e-07 ; 0.310786 -8.119657e-07 8.104500e-05 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 136 216 -OG1_GB_1_Protein_18 CB_GB_1_Protein_30 1 0.000000e+00 3.032206e-06 ; 0.346854 -3.032206e-06 2.302075e-04 0.000000e+00 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 136 218 OG1_GB_1_Protein_18 CG_GB_1_Protein_30 1 9.327830e-04 2.487759e-06 ; 0.372396 8.743653e-02 7.998845e-03 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 219 OG1_GB_1_Protein_18 CD1_GB_1_Protein_30 1 5.558484e-04 5.908426e-07 ; 0.319462 1.307317e-01 3.298222e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 220 OG1_GB_1_Protein_18 CE1_GB_1_Protein_30 1 2.969272e-04 1.380473e-07 ; 0.278332 1.596659e-01 8.500669e-02 1.657375e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 222 OG1_GB_1_Protein_18 CE2_GB_1_Protein_30 1 7.096555e-04 1.182589e-06 ; 0.344322 1.064637e-01 1.490787e-02 2.263000e-05 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 223 OG1_GB_1_Protein_18 CZ_GB_1_Protein_30 1 3.406359e-04 2.123419e-07 ; 0.292274 1.366108e-01 3.997846e-02 2.000750e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 224 -OG1_GB_1_Protein_18 CD2_GB_1_Protein_33 1 0.000000e+00 1.190319e-06 ; 0.320852 -1.190319e-06 3.304300e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 136 250 CG2_GB_1_Protein_18 O_GB_1_Protein_18 1 0.000000e+00 1.244764e-06 ; 0.322050 -1.244764e-06 1.000000e+00 9.106578e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 137 139 CG2_GB_1_Protein_18 N_GB_1_Protein_19 1 0.000000e+00 3.738960e-06 ; 0.352963 -3.738960e-06 1.000000e+00 9.713161e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 140 CG2_GB_1_Protein_18 CA_GB_1_Protein_19 1 0.000000e+00 1.523311e-05 ; 0.396795 -1.523311e-05 9.999980e-01 6.673490e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 141 CG2_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 5.321631e-05 ; 0.440390 -5.321631e-05 5.803865e-02 1.272331e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 137 142 -CG2_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 2.453880e-05 ; 0.412877 -2.453880e-05 6.022000e-05 5.084632e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 137 143 +CG2_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 2.150058e-05 ; 0.408355 -2.150058e-05 6.022000e-05 5.084632e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 137 143 +CG2_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 4.510467e-06 ; 0.358524 -4.510467e-06 0.000000e+00 8.306617e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 144 +CG2_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 1.448107e-06 ; 0.326137 -1.448107e-06 0.000000e+00 1.964022e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 137 145 +CG2_GB_1_Protein_18 OE2_GB_1_Protein_19 1 0.000000e+00 1.463496e-06 ; 0.326424 -1.463496e-06 0.000000e+00 2.164502e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 137 146 CG2_GB_1_Protein_18 C_GB_1_Protein_19 1 0.000000e+00 3.569339e-06 ; 0.351600 -3.569339e-06 9.905293e-01 2.322834e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 147 CG2_GB_1_Protein_18 O_GB_1_Protein_19 1 0.000000e+00 5.649155e-06 ; 0.365313 -5.649155e-06 5.658898e-01 1.438094e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 137 148 CG2_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 1.098572e-05 ; 0.386132 -1.098572e-05 4.988881e-01 6.871848e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 149 CG2_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 4.195862e-05 ; 0.431753 -4.195862e-05 8.765019e-01 1.192006e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 150 CG2_GB_1_Protein_18 CB_GB_1_Protein_20 1 1.213411e-03 4.412180e-06 ; 0.392140 8.342624e-02 9.370942e-01 6.112828e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 151 -CG2_GB_1_Protein_18 CA_GB_1_Protein_25 1 0.000000e+00 2.522611e-05 ; 0.413829 -2.522611e-05 2.825750e-04 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 180 +CG2_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 4.512021e-06 ; 0.358534 -4.512021e-06 0.000000e+00 1.872359e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 152 +CG2_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 6.535284e-06 ; 0.369776 -6.535284e-06 0.000000e+00 2.387160e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 137 153 +CG2_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 3.425992e-06 ; 0.350401 -3.425992e-06 0.000000e+00 3.105475e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 154 +CG2_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 2.140341e-05 ; 0.408201 -2.140341e-05 0.000000e+00 1.212277e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 155 +CG2_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 2.175530e-05 ; 0.408756 -2.175530e-05 0.000000e+00 9.975925e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 156 +CG2_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 2.969513e-05 ; 0.419492 -2.969513e-05 0.000000e+00 6.897537e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 157 +CG2_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 2.322747e-05 ; 0.410992 -2.322747e-05 0.000000e+00 9.416832e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 158 +CG2_GB_1_Protein_18 C_GB_1_Protein_21 1 0.000000e+00 5.359573e-06 ; 0.363715 -5.359573e-06 0.000000e+00 1.282632e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 159 +CG2_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 1.736663e-06 ; 0.331113 -1.736663e-06 0.000000e+00 1.503582e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 137 160 +CG2_GB_1_Protein_18 N_GB_1_Protein_22 1 0.000000e+00 3.024473e-06 ; 0.346780 -3.024473e-06 0.000000e+00 1.007580e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 161 +CG2_GB_1_Protein_18 CA_GB_1_Protein_22 1 0.000000e+00 2.870419e-05 ; 0.418307 -2.870419e-05 0.000000e+00 2.286468e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 162 +CG2_GB_1_Protein_18 CB_GB_1_Protein_22 1 0.000000e+00 1.393682e-05 ; 0.393865 -1.393682e-05 0.000000e+00 2.297042e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 137 163 +CG2_GB_1_Protein_18 CG_GB_1_Protein_22 1 0.000000e+00 5.734376e-06 ; 0.365769 -5.734376e-06 0.000000e+00 2.360155e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 164 +CG2_GB_1_Protein_18 OD1_GB_1_Protein_22 1 0.000000e+00 1.446037e-06 ; 0.326098 -1.446037e-06 0.000000e+00 1.938512e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 137 165 +CG2_GB_1_Protein_18 OD2_GB_1_Protein_22 1 0.000000e+00 1.466837e-06 ; 0.326486 -1.466837e-06 0.000000e+00 2.210672e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 137 166 +CG2_GB_1_Protein_18 CA_GB_1_Protein_23 1 0.000000e+00 2.626720e-05 ; 0.415226 -2.626720e-05 0.000000e+00 1.038303e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 170 +CG2_GB_1_Protein_18 CB_GB_1_Protein_23 1 0.000000e+00 9.832360e-06 ; 0.382579 -9.832360e-06 0.000000e+00 1.383603e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 171 CG2_GB_1_Protein_18 C_GB_1_Protein_25 1 2.601150e-03 2.012621e-05 ; 0.444733 8.404440e-02 7.158515e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 184 CG2_GB_1_Protein_18 N_GB_1_Protein_26 1 3.927095e-03 2.396496e-05 ; 0.427482 1.608815e-01 8.845618e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 186 CG2_GB_1_Protein_18 CA_GB_1_Protein_26 1 2.255249e-03 5.422912e-06 ; 0.366021 2.344750e-01 9.829669e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 187 CG2_GB_1_Protein_18 CB_GB_1_Protein_26 1 1.449826e-03 2.251163e-06 ; 0.340289 2.334345e-01 9.500652e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 188 CG2_GB_1_Protein_18 C_GB_1_Protein_26 1 4.462554e-03 2.251082e-05 ; 0.414128 2.211647e-01 6.359029e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 189 CG2_GB_1_Protein_18 O_GB_1_Protein_26 1 2.142531e-03 5.350381e-06 ; 0.368335 2.144912e-01 5.111605e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 137 190 -CG2_GB_1_Protein_18 N_GB_1_Protein_27 1 0.000000e+00 3.709064e-06 ; 0.352727 -3.709064e-06 3.049500e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 137 191 -CG2_GB_1_Protein_18 CA_GB_1_Protein_27 1 0.000000e+00 3.114638e-05 ; 0.421163 -3.114638e-05 4.152000e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 192 CG2_GB_1_Protein_18 CA_GB_1_Protein_29 1 1.278826e-02 2.122276e-04 ; 0.505047 1.926465e-01 2.501091e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 210 CG2_GB_1_Protein_18 CB_GB_1_Protein_29 1 4.297534e-03 1.990949e-05 ; 0.408294 2.319095e-01 9.038212e-01 2.000225e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 137 211 CG2_GB_1_Protein_18 CG1_GB_1_Protein_29 1 2.036150e-03 4.699659e-06 ; 0.363532 2.205429e-01 6.230958e-01 1.997925e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 137 212 @@ -6092,9 +7725,6 @@ CG2_GB_1_Protein_18 CD2_GB_1_Protein_30 1 3.819979e-03 1.606099e-05 ; 0.4017 CG2_GB_1_Protein_18 CE1_GB_1_Protein_30 1 1.047366e-03 1.168489e-06 ; 0.322048 2.346997e-01 9.902217e-01 1.998575e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 222 CG2_GB_1_Protein_18 CE2_GB_1_Protein_30 1 1.448544e-03 2.244512e-06 ; 0.340172 2.337121e-01 9.587351e-01 2.487900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 223 CG2_GB_1_Protein_18 CZ_GB_1_Protein_30 1 7.696959e-04 6.308689e-07 ; 0.305917 2.347681e-01 9.924422e-01 3.665625e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 224 -CG2_GB_1_Protein_18 CE1_GB_1_Protein_33 1 0.000000e+00 4.823484e-06 ; 0.360534 -4.823484e-06 3.905675e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 251 -CG2_GB_1_Protein_18 OH_GB_1_Protein_33 1 0.000000e+00 2.123988e-06 ; 0.336715 -2.123988e-06 3.844375e-04 1.082700e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 137 254 -CG2_GB_1_Protein_18 CE1_GB_1_Protein_52 1 0.000000e+00 8.640075e-06 ; 0.378480 -8.640075e-06 7.850000e-07 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 137 401 C_GB_1_Protein_18 CG_GB_1_Protein_19 1 0.000000e+00 2.263799e-05 ; 0.410113 -2.263799e-05 9.995344e-01 9.996936e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 138 143 C_GB_1_Protein_18 CD_GB_1_Protein_19 1 0.000000e+00 6.598076e-06 ; 0.370071 -6.598076e-06 1.233277e-02 1.300533e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 138 144 C_GB_1_Protein_18 OE1_GB_1_Protein_19 1 0.000000e+00 3.989259e-07 ; 0.292915 -3.989259e-07 1.786530e-03 1.396721e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 138 145 @@ -6103,8 +7733,14 @@ CG2_GB_1_Protein_18 CE1_GB_1_Protein_52 1 0.000000e+00 8.640075e-06 ; 0.3784 C_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 4.550393e-06 ; 0.358788 -4.550393e-06 9.998860e-01 9.396496e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 138 149 C_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 1.829279e-05 ; 0.402893 -1.829279e-05 9.868052e-01 7.508998e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 138 150 C_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 6.705179e-06 ; 0.370568 -6.705179e-06 5.023433e-01 1.628855e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 138 151 + C_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 1.585117e-06 ; 0.328603 -1.585117e-06 0.000000e+00 2.300829e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 138 152 + C_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 5.679368e-07 ; 0.301665 -5.679368e-07 0.000000e+00 2.356054e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 138 153 + C_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 1.778419e-06 ; 0.331769 -1.778419e-06 0.000000e+00 1.815345e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 138 154 + C_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 1.600907e-05 ; 0.398441 -1.600907e-05 0.000000e+00 2.613000e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 138 155 + C_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 5.635374e-06 ; 0.365239 -5.635374e-06 0.000000e+00 4.633282e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 138 156 + C_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 2.388913e-06 ; 0.340030 -2.388913e-06 0.000000e+00 5.311232e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 138 157 + C_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 2.308862e-06 ; 0.339065 -2.308862e-06 0.000000e+00 6.331120e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 138 158 C_GB_1_Protein_18 CB_GB_1_Protein_26 1 2.262891e-03 1.675696e-05 ; 0.441491 7.639622e-02 5.573620e-03 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 138 188 - C_GB_1_Protein_18 CE2_GB_1_Protein_30 1 0.000000e+00 4.118866e-06 ; 0.355821 -4.118866e-06 5.090000e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 138 223 C_GB_1_Protein_18 CZ_GB_1_Protein_30 1 3.679436e-03 2.390491e-05 ; 0.431967 1.415844e-01 4.704400e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 138 224 O_GB_1_Protein_18 O_GB_1_Protein_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 139 O_GB_1_Protein_18 CB_GB_1_Protein_19 1 0.000000e+00 3.510830e-05 ; 0.425387 -3.510830e-05 9.999960e-01 9.999367e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 139 142 @@ -6117,11 +7753,16 @@ CG2_GB_1_Protein_18 CE1_GB_1_Protein_52 1 0.000000e+00 8.640075e-06 ; 0.3784 O_GB_1_Protein_18 N_GB_1_Protein_20 1 0.000000e+00 2.596157e-06 ; 0.342395 -2.596157e-06 9.597742e-01 5.896036e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 139 149 O_GB_1_Protein_18 CA_GB_1_Protein_20 1 0.000000e+00 1.298070e-05 ; 0.391539 -1.298070e-05 7.141580e-01 4.513747e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 139 150 O_GB_1_Protein_18 CB_GB_1_Protein_20 1 0.000000e+00 7.170268e-06 ; 0.372644 -7.170268e-06 2.295445e-01 1.762551e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 139 151 - O_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 1.052131e-06 ; 0.317570 -1.052131e-06 5.375000e-06 1.442024e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 139 152 + O_GB_1_Protein_18 C_GB_1_Protein_20 1 0.000000e+00 5.741858e-07 ; 0.301940 -5.741858e-07 5.375000e-06 1.442024e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 139 152 O_GB_1_Protein_18 O_GB_1_Protein_20 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.069021e-02 6.729546e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 139 153 - O_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 160 - O_GB_1_Protein_18 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 139 165 - O_GB_1_Protein_18 OD2_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 139 166 + O_GB_1_Protein_18 N_GB_1_Protein_21 1 0.000000e+00 6.120305e-07 ; 0.303551 -6.120305e-07 0.000000e+00 3.798582e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 139 154 + O_GB_1_Protein_18 CA_GB_1_Protein_21 1 0.000000e+00 2.059485e-06 ; 0.335851 -2.059485e-06 0.000000e+00 4.984707e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 139 155 + O_GB_1_Protein_18 CB_GB_1_Protein_21 1 0.000000e+00 2.701553e-06 ; 0.343532 -2.701553e-06 0.000000e+00 7.076760e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 139 156 + O_GB_1_Protein_18 CG1_GB_1_Protein_21 1 0.000000e+00 1.655015e-06 ; 0.329787 -1.655015e-06 0.000000e+00 5.895875e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 139 157 + O_GB_1_Protein_18 CG2_GB_1_Protein_21 1 0.000000e+00 2.692344e-06 ; 0.343435 -2.692344e-06 0.000000e+00 8.422787e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 139 158 + O_GB_1_Protein_18 O_GB_1_Protein_21 1 0.000000e+00 3.668375e-06 ; 0.352403 -3.668375e-06 0.000000e+00 2.538102e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 139 160 + O_GB_1_Protein_18 OD1_GB_1_Protein_22 1 0.000000e+00 2.782280e-06 ; 0.344376 -2.782280e-06 0.000000e+00 1.402945e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 139 165 + O_GB_1_Protein_18 OD2_GB_1_Protein_22 1 0.000000e+00 2.940806e-06 ; 0.345970 -2.940806e-06 0.000000e+00 2.317592e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 139 166 O_GB_1_Protein_18 O_GB_1_Protein_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 168 O_GB_1_Protein_18 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 173 O_GB_1_Protein_18 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 178 @@ -6133,8 +7774,6 @@ CG2_GB_1_Protein_18 CE1_GB_1_Protein_52 1 0.000000e+00 8.640075e-06 ; 0.3784 O_GB_1_Protein_18 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 199 O_GB_1_Protein_18 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 208 O_GB_1_Protein_18 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 215 - O_GB_1_Protein_18 CE1_GB_1_Protein_30 1 0.000000e+00 1.632703e-06 ; 0.329414 -1.632703e-06 2.550000e-07 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 139 222 - O_GB_1_Protein_18 CE2_GB_1_Protein_30 1 0.000000e+00 9.343514e-07 ; 0.314443 -9.343514e-07 1.685550e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 139 223 O_GB_1_Protein_18 CZ_GB_1_Protein_30 1 1.242561e-03 4.068773e-06 ; 0.385352 9.486630e-02 1.020021e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 139 224 O_GB_1_Protein_18 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 226 O_GB_1_Protein_18 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 139 235 @@ -6184,66 +7823,139 @@ CG2_GB_1_Protein_18 CE1_GB_1_Protein_52 1 0.000000e+00 8.640075e-06 ; 0.3784 N_GB_1_Protein_19 OE2_GB_1_Protein_19 1 0.000000e+00 1.667696e-07 ; 0.272381 -1.667696e-07 1.154482e-02 3.625449e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 140 146 N_GB_1_Protein_19 CA_GB_1_Protein_20 1 0.000000e+00 1.208348e-05 ; 0.389209 -1.208348e-05 1.000000e+00 9.999729e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 140 150 N_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 3.377505e-06 ; 0.349985 -3.377505e-06 4.105038e-01 1.815889e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 140 151 - N_GB_1_Protein_19 CE1_GB_1_Protein_30 1 0.000000e+00 1.680997e-06 ; 0.330215 -1.680997e-06 1.895650e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 140 222 - N_GB_1_Protein_19 CZ_GB_1_Protein_30 1 0.000000e+00 1.681300e-06 ; 0.330220 -1.681300e-06 1.892725e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 140 224 + N_GB_1_Protein_19 C_GB_1_Protein_20 1 0.000000e+00 1.004329e-06 ; 0.316342 -1.004329e-06 0.000000e+00 4.230880e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 140 152 + N_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 2.896395e-07 ; 0.285203 -2.896395e-07 0.000000e+00 2.153447e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 140 153 + N_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 1.114714e-06 ; 0.319103 -1.114714e-06 0.000000e+00 3.749355e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 140 154 + N_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 9.004432e-06 ; 0.379785 -9.004432e-06 0.000000e+00 1.952887e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 140 155 + N_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 9.076262e-06 ; 0.380037 -9.076262e-06 0.000000e+00 2.100605e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 140 156 + N_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 3.342982e-06 ; 0.349686 -3.342982e-06 0.000000e+00 2.460727e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 140 157 + N_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 3.458222e-06 ; 0.350675 -3.458222e-06 0.000000e+00 3.399132e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 140 158 CA_GB_1_Protein_19 OE1_GB_1_Protein_19 1 0.000000e+00 2.490295e-06 ; 0.341209 -2.490295e-06 9.970121e-01 9.776143e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 141 145 CA_GB_1_Protein_19 OE2_GB_1_Protein_19 1 0.000000e+00 3.159298e-06 ; 0.348043 -3.159298e-06 9.968003e-01 9.782365e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 141 146 CA_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 1.614623e-05 ; 0.398724 -1.614623e-05 9.999996e-01 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 141 151 CA_GB_1_Protein_19 C_GB_1_Protein_20 1 0.000000e+00 2.093685e-05 ; 0.407452 -2.093685e-05 1.000000e+00 9.999980e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 141 152 CA_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 8.541209e-06 ; 0.378117 -8.541209e-06 9.919550e-01 7.100095e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 141 153 - CA_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 1.321353e-05 ; 0.392119 -1.321353e-05 5.812500e-06 3.993685e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 141 154 - CA_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 8.960517e-05 ; 0.459933 -8.960517e-05 3.044750e-05 3.825201e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 141 155 - CA_GB_1_Protein_19 CG2_GB_1_Protein_29 1 0.000000e+00 3.845979e-05 ; 0.428631 -3.845979e-05 3.885000e-06 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 141 213 - CA_GB_1_Protein_19 CE1_GB_1_Protein_30 1 0.000000e+00 1.352407e-05 ; 0.392879 -1.352407e-05 3.464800e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 141 222 - CA_GB_1_Protein_19 CE2_GB_1_Protein_30 1 0.000000e+00 1.471135e-05 ; 0.395644 -1.471135e-05 1.721450e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 141 223 + CA_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 8.912530e-06 ; 0.379461 -8.912530e-06 5.812500e-06 3.993685e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 141 154 + CA_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 6.650127e-05 ; 0.448645 -6.650127e-05 3.044750e-05 3.825201e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 141 155 + CA_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 6.157318e-05 ; 0.445775 -6.157318e-05 0.000000e+00 1.916415e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 141 156 + CA_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 2.320645e-05 ; 0.410961 -2.320645e-05 0.000000e+00 8.324191e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 141 157 + CA_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 2.409071e-05 ; 0.412244 -2.409071e-05 0.000000e+00 1.412660e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 141 158 + CA_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 7.394901e-06 ; 0.373604 -7.394901e-06 0.000000e+00 1.776501e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 141 159 + CA_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 2.850696e-06 ; 0.345074 -2.850696e-06 0.000000e+00 2.796513e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 141 160 + CA_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 8.764465e-06 ; 0.378931 -8.764465e-06 0.000000e+00 1.530685e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 141 161 + CA_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 3.124953e-05 ; 0.421279 -3.124953e-05 0.000000e+00 7.244645e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 141 162 + CA_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 1.952367e-05 ; 0.405086 -1.952367e-05 0.000000e+00 4.872327e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 141 163 + CA_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 1.651849e-05 ; 0.399482 -1.651849e-05 0.000000e+00 3.527625e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 141 164 + CA_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 4.201606e-06 ; 0.356411 -4.201606e-06 0.000000e+00 3.120505e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 141 165 + CA_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 4.168707e-06 ; 0.356178 -4.168707e-06 0.000000e+00 2.894330e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 141 166 + CA_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 4.501705e-06 ; 0.358466 -4.501705e-06 0.000000e+00 8.719000e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 141 168 + CA_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 6.786579e-05 ; 0.449405 -6.786579e-05 0.000000e+00 6.000325e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 141 170 + CA_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 2.551514e-05 ; 0.414222 -2.551514e-05 0.000000e+00 8.138075e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 141 171 CB_GB_1_Protein_19 CA_GB_1_Protein_20 1 0.000000e+00 3.711967e-05 ; 0.427366 -3.711967e-05 9.999996e-01 9.999931e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 142 150 CB_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 3.451209e-05 ; 0.424780 -3.451209e-05 2.530385e-01 3.557072e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 142 151 CB_GB_1_Protein_19 C_GB_1_Protein_20 1 0.000000e+00 4.031043e-05 ; 0.430313 -4.031043e-05 6.865012e-02 5.481548e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 142 152 CB_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 2.342810e-05 ; 0.411287 -2.342810e-05 5.058430e-03 2.644925e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 142 153 + CB_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 3.493551e-06 ; 0.350972 -3.493551e-06 0.000000e+00 9.853768e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 142 154 + CB_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 2.848957e-05 ; 0.418046 -2.848957e-05 0.000000e+00 1.171061e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 142 155 + CB_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 3.246151e-05 ; 0.422617 -3.246151e-05 0.000000e+00 9.468009e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 142 156 + CB_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 1.880610e-05 ; 0.403823 -1.880610e-05 0.000000e+00 5.460939e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 142 157 + CB_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 2.125694e-05 ; 0.407967 -2.125694e-05 0.000000e+00 8.274017e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 142 158 + CB_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 4.001081e-06 ; 0.354962 -4.001081e-06 0.000000e+00 1.695829e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 142 159 + CB_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 2.769965e-06 ; 0.344249 -2.769965e-06 0.000000e+00 2.892298e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 142 160 + CB_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 4.290684e-06 ; 0.357035 -4.290684e-06 0.000000e+00 1.655110e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 142 161 + CB_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 1.853870e-05 ; 0.403342 -1.853870e-05 0.000000e+00 7.401540e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 142 162 + CB_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 2.003700e-05 ; 0.405963 -2.003700e-05 0.000000e+00 4.519472e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 142 163 + CB_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 8.115793e-06 ; 0.376511 -8.115793e-06 0.000000e+00 3.980580e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 142 164 + CB_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 2.045773e-06 ; 0.335664 -2.045773e-06 0.000000e+00 3.221650e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 142 165 + CB_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 2.055779e-06 ; 0.335801 -2.055779e-06 0.000000e+00 3.377215e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 142 166 + CB_GB_1_Protein_19 C_GB_1_Protein_22 1 0.000000e+00 6.900554e-06 ; 0.371456 -6.900554e-06 0.000000e+00 9.103875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 142 167 + CB_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.220354e-06 ; 0.337963 -2.220354e-06 0.000000e+00 9.991650e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 142 168 + CB_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 3.468037e-05 ; 0.424952 -3.468037e-05 0.000000e+00 9.149950e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 142 170 + CB_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 1.350729e-05 ; 0.392838 -1.350729e-05 0.000000e+00 1.724455e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 142 171 CG_GB_1_Protein_19 O_GB_1_Protein_19 1 0.000000e+00 4.770909e-06 ; 0.360205 -4.770909e-06 9.987222e-01 9.661189e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 143 148 CG_GB_1_Protein_19 N_GB_1_Protein_20 1 0.000000e+00 4.300375e-06 ; 0.357102 -4.300375e-06 9.993031e-01 9.896279e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 143 149 CG_GB_1_Protein_19 CA_GB_1_Protein_20 1 0.000000e+00 1.851293e-05 ; 0.403295 -1.851293e-05 9.591356e-01 8.141206e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 150 CG_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 1.032525e-04 ; 0.465399 -1.032525e-04 2.436404e-02 1.243593e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 151 CG_GB_1_Protein_19 C_GB_1_Protein_20 1 0.000000e+00 1.898348e-05 ; 0.404140 -1.898348e-05 4.939636e-01 2.533200e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 143 152 CG_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 2.568921e-05 ; 0.414457 -2.568921e-05 1.319866e-01 1.858169e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 143 153 - CG_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 3.978801e-06 ; 0.354797 -3.978801e-06 1.527825e-04 4.972324e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 143 154 + CG_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 3.454360e-06 ; 0.350642 -3.454360e-06 1.527825e-04 4.972324e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 143 154 CG_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 2.740786e-05 ; 0.416699 -2.740786e-05 6.514900e-04 9.844260e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 155 - CG_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 3.016862e-05 ; 0.420045 -3.016862e-05 1.894800e-04 4.670664e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 157 - CG_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 2.834817e-05 ; 0.417872 -2.834817e-05 3.444200e-04 6.937980e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 158 + CG_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 3.765507e-05 ; 0.427877 -3.765507e-05 0.000000e+00 7.349088e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 156 + CG_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 2.884766e-05 ; 0.418481 -2.884766e-05 1.894800e-04 4.670664e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 157 + CG_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 2.792246e-05 ; 0.417346 -2.792246e-05 3.444200e-04 6.937980e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 158 + CG_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 3.967496e-06 ; 0.354712 -3.967496e-06 0.000000e+00 1.283228e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 143 159 + CG_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 3.069774e-06 ; 0.347210 -3.069774e-06 0.000000e+00 1.964826e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 143 160 + CG_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 4.197515e-06 ; 0.356382 -4.197515e-06 0.000000e+00 1.362035e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 143 161 + CG_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 2.367440e-05 ; 0.411645 -2.367440e-05 0.000000e+00 9.431985e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 162 + CG_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 9.084062e-06 ; 0.380064 -9.084062e-06 0.000000e+00 5.016920e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 143 163 + CG_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 3.265402e-06 ; 0.349002 -3.265402e-06 0.000000e+00 5.758545e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 143 164 + CG_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 2.116692e-06 ; 0.336619 -2.116692e-06 0.000000e+00 4.500160e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 143 165 + CG_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 2.094358e-06 ; 0.336321 -2.094358e-06 0.000000e+00 4.050580e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 143 166 + CG_GB_1_Protein_19 C_GB_1_Protein_22 1 0.000000e+00 6.547824e-06 ; 0.369835 -6.547824e-06 0.000000e+00 5.932725e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 143 167 + CG_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.121696e-06 ; 0.336685 -2.121696e-06 0.000000e+00 6.857750e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 143 168 + CG_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 3.528864e-05 ; 0.425569 -3.528864e-05 0.000000e+00 1.059912e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 170 + CG_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 1.411515e-05 ; 0.394282 -1.411515e-05 0.000000e+00 2.587422e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 171 + CG_GB_1_Protein_19 CA_GB_1_Protein_24 1 0.000000e+00 3.267529e-05 ; 0.422849 -3.267529e-05 0.000000e+00 5.635650e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 143 175 + CG_GB_1_Protein_19 CB_GB_1_Protein_24 1 0.000000e+00 1.317343e-05 ; 0.392020 -1.317343e-05 0.000000e+00 1.379967e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 176 + CG_GB_1_Protein_19 CG2_GB_1_Protein_25 1 0.000000e+00 1.235548e-05 ; 0.389931 -1.235548e-05 0.000000e+00 7.993750e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 143 183 CD_GB_1_Protein_19 C_GB_1_Protein_19 1 0.000000e+00 7.865333e-07 ; 0.309963 -7.865333e-07 9.208108e-01 7.115035e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 144 147 CD_GB_1_Protein_19 O_GB_1_Protein_19 1 0.000000e+00 2.025710e-06 ; 0.335388 -2.025710e-06 3.393124e-01 1.168137e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 144 148 CD_GB_1_Protein_19 N_GB_1_Protein_20 1 0.000000e+00 1.381361e-06 ; 0.324857 -1.381361e-06 7.380172e-01 1.029218e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 144 149 CD_GB_1_Protein_19 CA_GB_1_Protein_20 1 1.670786e-03 9.801090e-06 ; 0.424677 7.120451e-02 7.254826e-01 7.059350e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 150 - CD_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 5.714195e-06 ; 0.365662 -5.714195e-06 2.777500e-06 5.403310e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 151 + CD_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 2.576884e-06 ; 0.342183 -2.576884e-06 2.777500e-06 5.403310e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 151 CD_GB_1_Protein_19 C_GB_1_Protein_20 1 2.108173e-03 1.100495e-05 ; 0.416499 1.009635e-01 1.897205e-01 6.972010e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 144 152 CD_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 1.720180e-06 ; 0.330850 -1.720180e-06 1.621863e-01 2.590654e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 144 153 - CD_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 2.383069e-06 ; 0.339960 -2.383069e-06 2.029250e-05 1.756612e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 144 154 + CD_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 1.771969e-06 ; 0.331669 -1.771969e-06 2.029250e-05 1.756612e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 144 154 CD_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 7.079279e-06 ; 0.372248 -7.079279e-06 5.657950e-04 9.807992e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 155 - CD_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 2.184340e-05 ; 0.408893 -2.184340e-05 5.425000e-07 2.199205e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 156 - CD_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 5.826706e-06 ; 0.366256 -5.826706e-06 1.045000e-04 2.123589e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 157 + CD_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 1.040725e-05 ; 0.384395 -1.040725e-05 5.425000e-07 2.199205e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 156 + CD_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 4.919013e-06 ; 0.361124 -4.919013e-06 1.045000e-04 2.123589e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 157 CD_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 5.812863e-06 ; 0.366184 -5.812863e-06 5.280025e-04 3.223290e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 158 + CD_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 3.116701e-06 ; 0.347649 -3.116701e-06 0.000000e+00 2.120133e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 144 159 + CD_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 5.937356e-07 ; 0.302784 -5.937356e-07 0.000000e+00 8.506757e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 144 160 + CD_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 1.675198e-05 ; 0.399950 -1.675198e-05 0.000000e+00 4.047847e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 162 + CD_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 7.721261e-06 ; 0.374951 -7.721261e-06 0.000000e+00 2.465665e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 144 163 + CD_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 3.180212e-06 ; 0.348234 -3.180212e-06 0.000000e+00 2.558490e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 144 164 + CD_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 8.354730e-07 ; 0.311526 -8.354730e-07 0.000000e+00 3.083145e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 144 165 + CD_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 8.090122e-07 ; 0.310692 -8.090122e-07 0.000000e+00 2.275027e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 144 166 + CD_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 1.457341e-05 ; 0.395333 -1.457341e-05 0.000000e+00 1.121517e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 170 + CD_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 5.989402e-06 ; 0.367098 -5.989402e-06 0.000000e+00 3.573910e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 171 + CD_GB_1_Protein_19 CA_GB_1_Protein_24 1 0.000000e+00 1.352589e-05 ; 0.392884 -1.352589e-05 0.000000e+00 6.050375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 144 175 + CD_GB_1_Protein_19 CB_GB_1_Protein_24 1 0.000000e+00 5.399853e-06 ; 0.363942 -5.399853e-06 0.000000e+00 1.369507e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 176 + CD_GB_1_Protein_19 CG2_GB_1_Protein_25 1 0.000000e+00 5.175014e-06 ; 0.362654 -5.175014e-06 0.000000e+00 9.499300e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 144 183 OE1_GB_1_Protein_19 OE1_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 145 OE1_GB_1_Protein_19 OE2_GB_1_Protein_19 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 146 OE1_GB_1_Protein_19 C_GB_1_Protein_19 1 3.370283e-04 3.916268e-07 ; 0.324241 7.251040e-02 4.430404e-01 4.130698e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 145 147 OE1_GB_1_Protein_19 O_GB_1_Protein_19 1 0.000000e+00 1.791281e-06 ; 0.331969 -1.791281e-06 2.312203e-01 1.146398e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 148 OE1_GB_1_Protein_19 N_GB_1_Protein_20 1 2.169627e-04 1.240998e-07 ; 0.288114 9.482856e-02 3.400185e-01 1.527310e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 145 149 OE1_GB_1_Protein_19 CA_GB_1_Protein_20 1 1.060517e-03 2.722295e-06 ; 0.370029 1.032856e-01 3.054553e-01 1.040379e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 145 150 +OE1_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 1.481712e-06 ; 0.326761 -1.481712e-06 0.000000e+00 2.428432e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 151 OE1_GB_1_Protein_19 C_GB_1_Protein_20 1 8.272806e-04 1.401423e-06 ; 0.345265 1.220890e-01 1.383118e-01 2.546215e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 145 152 OE1_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 1.891214e-06 ; 0.333474 -1.891214e-06 3.833050e-01 4.813656e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 153 OE1_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 4.091198e-07 ; 0.293531 -4.091198e-07 9.877250e-04 1.485382e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 145 154 OE1_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 4.974356e-06 ; 0.361461 -4.974356e-06 4.877175e-04 1.077969e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 145 156 OE1_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 2.278063e-06 ; 0.338686 -2.278063e-06 9.186500e-04 1.122722e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 157 OE1_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 1.472572e-05 ; 0.395676 -1.472572e-05 6.641475e-03 1.496982e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 158 -OE1_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 160 -OE1_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 165 -OE1_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 166 -OE1_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 168 -OE1_GB_1_Protein_19 O_GB_1_Protein_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 173 -OE1_GB_1_Protein_19 O_GB_1_Protein_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 178 +OE1_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 7.483705e-07 ; 0.308681 -7.483705e-07 0.000000e+00 1.133595e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 145 159 +OE1_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 8.897849e-06 ; 0.379409 -8.897849e-06 0.000000e+00 1.591185e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 160 +OE1_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 3.919338e-07 ; 0.292483 -3.919338e-07 0.000000e+00 4.897475e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 145 161 +OE1_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 4.150942e-06 ; 0.356051 -4.150942e-06 0.000000e+00 2.779095e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 145 162 +OE1_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 1.911752e-06 ; 0.333774 -1.911752e-06 0.000000e+00 1.713080e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 145 163 +OE1_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 7.544921e-07 ; 0.308891 -7.544921e-07 0.000000e+00 1.216178e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 145 164 +OE1_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 2.142374e-06 ; 0.336957 -2.142374e-06 0.000000e+00 5.630487e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 145 165 +OE1_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 9.415455e-06 ; 0.381200 -9.415455e-06 0.000000e+00 7.984537e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 145 166 +OE1_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.842196e-06 ; 0.344988 -2.842196e-06 0.000000e+00 1.696030e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 168 +OE1_GB_1_Protein_19 N_GB_1_Protein_23 1 0.000000e+00 3.919920e-07 ; 0.292487 -3.919920e-07 0.000000e+00 4.903125e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 145 169 +OE1_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 3.786086e-06 ; 0.353332 -3.786086e-06 0.000000e+00 1.206455e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 145 170 +OE1_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 1.445824e-06 ; 0.326094 -1.445824e-06 0.000000e+00 1.935905e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 171 +OE1_GB_1_Protein_19 O_GB_1_Protein_23 1 0.000000e+00 2.504637e-06 ; 0.341373 -2.504637e-06 0.000000e+00 5.824250e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 173 +OE1_GB_1_Protein_19 CB_GB_1_Protein_24 1 0.000000e+00 1.378703e-06 ; 0.324805 -1.378703e-06 0.000000e+00 1.266987e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 176 +OE1_GB_1_Protein_19 O_GB_1_Protein_24 1 0.000000e+00 2.516077e-06 ; 0.341502 -2.516077e-06 0.000000e+00 6.039100e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 145 178 +OE1_GB_1_Protein_19 CB_GB_1_Protein_25 1 0.000000e+00 3.520538e-06 ; 0.351197 -3.520538e-06 0.000000e+00 6.572900e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 145 181 +OE1_GB_1_Protein_19 CG2_GB_1_Protein_25 1 0.000000e+00 1.305964e-06 ; 0.323341 -1.305964e-06 0.000000e+00 8.002950e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 145 183 OE1_GB_1_Protein_19 O_GB_1_Protein_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 185 OE1_GB_1_Protein_19 O_GB_1_Protein_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 190 OE1_GB_1_Protein_19 OE1_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 196 -OE1_GB_1_Protein_19 OE2_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 145 197 +OE1_GB_1_Protein_19 OE2_GB_1_Protein_27 1 0.000000e+00 2.023557e-06 ; 0.335359 -2.023557e-06 0.000000e+00 5.735625e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 145 197 OE1_GB_1_Protein_19 O_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 199 OE1_GB_1_Protein_19 O_GB_1_Protein_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 208 OE1_GB_1_Protein_19 O_GB_1_Protein_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 145 215 @@ -6295,18 +8007,28 @@ OE2_GB_1_Protein_19 C_GB_1_Protein_19 1 3.591001e-04 4.373821e-07 ; 0.3267 OE2_GB_1_Protein_19 O_GB_1_Protein_19 1 0.000000e+00 1.615199e-05 ; 0.398736 -1.615199e-05 2.571358e-01 1.185215e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 146 148 OE2_GB_1_Protein_19 N_GB_1_Protein_20 1 2.425926e-04 1.519258e-07 ; 0.292500 9.684195e-02 3.680993e-01 1.548025e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 146 149 OE2_GB_1_Protein_19 CA_GB_1_Protein_20 1 1.085484e-03 2.749835e-06 ; 0.369216 1.071223e-01 3.327199e-01 9.995430e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 150 +OE2_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 1.452313e-06 ; 0.326216 -1.452313e-06 0.000000e+00 2.016905e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 151 OE2_GB_1_Protein_19 C_GB_1_Protein_20 1 7.886878e-04 1.263842e-06 ; 0.342083 1.230432e-01 1.607740e-01 2.868750e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 146 152 OE2_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 1.388709e-06 ; 0.325001 -1.388709e-06 4.155649e-01 4.689243e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 146 153 OE2_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 3.482314e-05 ; 0.425098 -3.482314e-05 5.579790e-03 3.113677e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 155 -OE2_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 2.730643e-06 ; 0.343839 -2.730643e-06 4.113725e-04 9.251705e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 156 +OE2_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 2.684066e-06 ; 0.343347 -2.684066e-06 4.113725e-04 9.251705e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 156 OE2_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 1.273643e-06 ; 0.322667 -1.273643e-06 6.690300e-04 9.989422e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 157 OE2_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 1.355351e-05 ; 0.392950 -1.355351e-05 8.594267e-03 1.720652e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 158 -OE2_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 160 -OE2_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 146 165 -OE2_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 146 166 -OE2_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 168 +OE2_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 7.580216e-07 ; 0.309011 -7.580216e-07 0.000000e+00 1.266500e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 146 159 +OE2_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 7.397475e-06 ; 0.373614 -7.397475e-06 0.000000e+00 1.756598e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 146 160 +OE2_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 4.054278e-06 ; 0.355353 -4.054278e-06 0.000000e+00 2.227882e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 162 +OE2_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 1.946233e-06 ; 0.334272 -1.946233e-06 0.000000e+00 2.015350e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 146 163 +OE2_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 7.948115e-07 ; 0.310233 -7.948115e-07 0.000000e+00 1.932602e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 146 164 +OE2_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 1.341863e-05 ; 0.392623 -1.341863e-05 0.000000e+00 8.936055e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 146 165 +OE2_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 2.261471e-06 ; 0.338480 -2.261471e-06 0.000000e+00 8.637837e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 146 166 +OE2_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 2.815682e-06 ; 0.344719 -2.815682e-06 0.000000e+00 1.559455e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 146 168 +OE2_GB_1_Protein_19 CA_GB_1_Protein_23 1 0.000000e+00 3.927731e-06 ; 0.354415 -3.927731e-06 0.000000e+00 1.668015e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 170 +OE2_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 1.470144e-06 ; 0.326548 -1.470144e-06 0.000000e+00 2.257330e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 171 OE2_GB_1_Protein_19 O_GB_1_Protein_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 173 +OE2_GB_1_Protein_19 CA_GB_1_Protein_24 1 0.000000e+00 3.560817e-06 ; 0.351530 -3.560817e-06 0.000000e+00 7.207150e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 146 175 +OE2_GB_1_Protein_19 CB_GB_1_Protein_24 1 0.000000e+00 1.305787e-06 ; 0.323337 -1.305787e-06 0.000000e+00 7.993975e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 176 OE2_GB_1_Protein_19 O_GB_1_Protein_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 178 +OE2_GB_1_Protein_19 CG2_GB_1_Protein_25 1 0.000000e+00 1.260298e-06 ; 0.322383 -1.260298e-06 0.000000e+00 5.997750e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 146 183 OE2_GB_1_Protein_19 O_GB_1_Protein_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 185 OE2_GB_1_Protein_19 O_GB_1_Protein_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 146 190 OE2_GB_1_Protein_19 OE1_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 146 196 @@ -6360,36 +8082,47 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 5.929708e-06 ; 0.366792 -5.929708e-06 9.999466e-01 8.669121e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 147 153 C_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.747992e-01 9.175533e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 147 154 C_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 1.203698e-05 ; 0.389084 -1.203698e-05 3.653817e-03 7.263938e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 147 155 - C_GB_1_Protein_19 CG2_GB_1_Protein_25 1 0.000000e+00 7.395443e-06 ; 0.373606 -7.395443e-06 5.947500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 147 183 - C_GB_1_Protein_19 CG2_GB_1_Protein_29 1 0.000000e+00 5.857095e-06 ; 0.366415 -5.857095e-06 7.266750e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 147 213 - C_GB_1_Protein_19 CE1_GB_1_Protein_30 1 0.000000e+00 2.655675e-06 ; 0.343042 -2.655675e-06 3.864650e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 147 222 + C_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 1.270560e-05 ; 0.390841 -1.270560e-05 0.000000e+00 2.494949e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 147 156 + C_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 4.860372e-06 ; 0.360763 -4.860372e-06 0.000000e+00 1.012024e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 147 157 + C_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 5.126347e-06 ; 0.362369 -5.126347e-06 0.000000e+00 1.532763e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 147 158 + C_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 1.663935e-06 ; 0.329935 -1.663935e-06 0.000000e+00 2.813639e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 147 159 + C_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 6.027049e-07 ; 0.303162 -6.027049e-07 0.000000e+00 2.363635e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 147 160 + C_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 1.834337e-06 ; 0.332626 -1.834337e-06 0.000000e+00 2.414230e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 147 161 + C_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 1.629826e-05 ; 0.399036 -1.629826e-05 0.000000e+00 3.098372e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 147 162 + C_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 7.589074e-06 ; 0.374411 -7.589074e-06 0.000000e+00 2.100102e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 147 163 + C_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 2.917275e-06 ; 0.345739 -2.917275e-06 0.000000e+00 1.175100e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 147 164 + C_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 7.674776e-07 ; 0.309330 -7.674776e-07 0.000000e+00 1.411820e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 147 165 + C_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 7.827023e-07 ; 0.309837 -7.827023e-07 0.000000e+00 1.681635e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 147 166 + C_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 8.525371e-07 ; 0.312051 -8.525371e-07 0.000000e+00 5.805725e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 147 168 + C_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 4.827882e-06 ; 0.360562 -4.827882e-06 0.000000e+00 5.400150e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 147 171 O_GB_1_Protein_19 O_GB_1_Protein_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 148 O_GB_1_Protein_19 CB_GB_1_Protein_20 1 0.000000e+00 1.544534e-06 ; 0.327894 -1.544534e-06 9.999888e-01 9.990533e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 151 O_GB_1_Protein_19 C_GB_1_Protein_20 1 0.000000e+00 7.651408e-06 ; 0.374667 -7.651408e-06 9.982932e-01 9.833027e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 148 152 O_GB_1_Protein_19 O_GB_1_Protein_20 1 0.000000e+00 1.992500e-05 ; 0.405773 -1.992500e-05 9.783290e-01 8.641264e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 148 153 O_GB_1_Protein_19 N_GB_1_Protein_21 1 0.000000e+00 1.777332e-06 ; 0.331752 -1.777332e-06 1.698732e-03 5.706325e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 148 154 O_GB_1_Protein_19 CA_GB_1_Protein_21 1 0.000000e+00 4.688555e-06 ; 0.359683 -4.688555e-06 1.176737e-03 4.227325e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 148 155 - O_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 6.074737e-06 ; 0.367531 -6.074737e-06 6.403500e-05 1.188549e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 157 - O_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 4.791173e-06 ; 0.360333 -4.791173e-06 3.447750e-05 1.582086e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 158 - O_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 160 - O_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 148 165 - O_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 148 166 - O_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 168 + O_GB_1_Protein_19 CB_GB_1_Protein_21 1 0.000000e+00 4.924315e-06 ; 0.361157 -4.924315e-06 0.000000e+00 2.254275e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 148 156 + O_GB_1_Protein_19 CG1_GB_1_Protein_21 1 0.000000e+00 5.690090e-06 ; 0.365533 -5.690090e-06 6.403500e-05 1.188549e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 157 + O_GB_1_Protein_19 CG2_GB_1_Protein_21 1 0.000000e+00 4.285432e-06 ; 0.356998 -4.285432e-06 3.447750e-05 1.582086e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 158 + O_GB_1_Protein_19 C_GB_1_Protein_21 1 0.000000e+00 5.328966e-07 ; 0.300068 -5.328966e-07 0.000000e+00 1.650632e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 148 159 + O_GB_1_Protein_19 O_GB_1_Protein_21 1 0.000000e+00 1.284851e-05 ; 0.391205 -1.284851e-05 0.000000e+00 5.490365e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 148 160 + O_GB_1_Protein_19 N_GB_1_Protein_22 1 0.000000e+00 5.978166e-07 ; 0.302957 -5.978166e-07 0.000000e+00 3.024955e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 148 161 + O_GB_1_Protein_19 CA_GB_1_Protein_22 1 0.000000e+00 2.044822e-06 ; 0.335651 -2.044822e-06 0.000000e+00 5.186710e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 148 162 + O_GB_1_Protein_19 CB_GB_1_Protein_22 1 0.000000e+00 2.477530e-06 ; 0.341063 -2.477530e-06 0.000000e+00 2.665150e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 148 163 + O_GB_1_Protein_19 CG_GB_1_Protein_22 1 0.000000e+00 1.026868e-06 ; 0.316927 -1.026868e-06 0.000000e+00 2.936775e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 148 164 + O_GB_1_Protein_19 OD1_GB_1_Protein_22 1 0.000000e+00 5.814899e-06 ; 0.366195 -5.814899e-06 0.000000e+00 1.266939e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 148 165 + O_GB_1_Protein_19 OD2_GB_1_Protein_22 1 0.000000e+00 4.129701e-06 ; 0.355899 -4.129701e-06 0.000000e+00 1.098722e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 148 166 + O_GB_1_Protein_19 O_GB_1_Protein_22 1 0.000000e+00 3.695265e-06 ; 0.352617 -3.695265e-06 0.000000e+00 2.719205e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 148 168 + O_GB_1_Protein_19 CB_GB_1_Protein_23 1 0.000000e+00 1.535379e-06 ; 0.327731 -1.535379e-06 0.000000e+00 5.372675e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 171 O_GB_1_Protein_19 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 173 O_GB_1_Protein_19 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 178 - O_GB_1_Protein_19 O_GB_1_Protein_25 1 0.000000e+00 3.252260e-06 ; 0.348885 -3.252260e-06 2.397125e-04 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 148 185 - O_GB_1_Protein_19 CA_GB_1_Protein_26 1 0.000000e+00 4.392807e-06 ; 0.357735 -4.392807e-06 2.938225e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 148 187 + O_GB_1_Protein_19 O_GB_1_Protein_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 185 O_GB_1_Protein_19 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 190 O_GB_1_Protein_19 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 148 196 O_GB_1_Protein_19 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 148 197 O_GB_1_Protein_19 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 199 O_GB_1_Protein_19 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 208 - O_GB_1_Protein_19 CB_GB_1_Protein_29 1 0.000000e+00 6.199759e-06 ; 0.368155 -6.199759e-06 1.035750e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 148 211 - O_GB_1_Protein_19 CG1_GB_1_Protein_29 1 0.000000e+00 2.330807e-06 ; 0.339333 -2.330807e-06 6.677500e-06 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 212 - O_GB_1_Protein_19 CG2_GB_1_Protein_29 1 0.000000e+00 1.636910e-06 ; 0.329485 -1.636910e-06 2.319325e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 148 213 O_GB_1_Protein_19 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 215 - O_GB_1_Protein_19 CE1_GB_1_Protein_30 1 0.000000e+00 8.387015e-07 ; 0.311626 -8.387015e-07 4.102150e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 148 222 - O_GB_1_Protein_19 CZ_GB_1_Protein_30 1 0.000000e+00 9.003066e-07 ; 0.313472 -9.003066e-07 2.313275e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 148 224 O_GB_1_Protein_19 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 226 O_GB_1_Protein_19 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 235 O_GB_1_Protein_19 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 148 241 @@ -6435,10 +8168,17 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 148 436 N_GB_1_Protein_20 CA_GB_1_Protein_21 1 0.000000e+00 1.891629e-05 ; 0.404020 -1.891629e-05 1.000000e+00 9.998983e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 149 155 N_GB_1_Protein_20 CB_GB_1_Protein_21 1 0.000000e+00 7.241235e-06 ; 0.372950 -7.241235e-06 7.427325e-04 2.985319e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 149 156 - N_GB_1_Protein_20 CG1_GB_1_Protein_21 1 0.000000e+00 3.674702e-06 ; 0.352454 -3.674702e-06 1.367000e-05 7.747860e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 149 157 + N_GB_1_Protein_20 CG1_GB_1_Protein_21 1 0.000000e+00 2.422354e-06 ; 0.340424 -2.422354e-06 1.367000e-05 7.747860e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 149 157 N_GB_1_Protein_20 CG2_GB_1_Protein_21 1 0.000000e+00 2.156311e-06 ; 0.337139 -2.156311e-06 1.962892e-03 1.543881e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 149 158 - N_GB_1_Protein_20 CE1_GB_1_Protein_30 1 0.000000e+00 2.496152e-06 ; 0.341276 -2.496152e-06 2.970000e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 149 222 - N_GB_1_Protein_20 CZ_GB_1_Protein_30 1 0.000000e+00 1.568642e-06 ; 0.328317 -1.568642e-06 3.361600e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 149 224 + N_GB_1_Protein_20 C_GB_1_Protein_21 1 0.000000e+00 9.885704e-07 ; 0.315925 -9.885704e-07 0.000000e+00 3.896067e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 149 159 + N_GB_1_Protein_20 O_GB_1_Protein_21 1 0.000000e+00 2.810123e-07 ; 0.284486 -2.810123e-07 0.000000e+00 1.641522e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 149 160 + N_GB_1_Protein_20 N_GB_1_Protein_22 1 0.000000e+00 1.122557e-06 ; 0.319289 -1.122557e-06 0.000000e+00 4.016770e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 149 161 + N_GB_1_Protein_20 CA_GB_1_Protein_22 1 0.000000e+00 9.122382e-06 ; 0.380197 -9.122382e-06 0.000000e+00 2.201287e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 149 162 + N_GB_1_Protein_20 CB_GB_1_Protein_22 1 0.000000e+00 3.874298e-06 ; 0.354010 -3.874298e-06 0.000000e+00 6.927325e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 149 163 + N_GB_1_Protein_20 CG_GB_1_Protein_22 1 0.000000e+00 1.509795e-06 ; 0.327273 -1.509795e-06 0.000000e+00 4.614700e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 149 164 + N_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 4.114434e-07 ; 0.293670 -4.114434e-07 0.000000e+00 7.205650e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 149 165 + N_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 3.977358e-07 ; 0.292842 -3.977358e-07 0.000000e+00 5.493450e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 149 166 + N_GB_1_Protein_20 CB_GB_1_Protein_23 1 0.000000e+00 3.023158e-06 ; 0.346768 -3.023158e-06 0.000000e+00 1.003873e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 149 171 CA_GB_1_Protein_20 CB_GB_1_Protein_21 1 0.000000e+00 7.172818e-05 ; 0.451482 -7.172818e-05 1.000000e+00 9.999956e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 156 CA_GB_1_Protein_20 CG1_GB_1_Protein_21 1 0.000000e+00 4.129793e-05 ; 0.431182 -4.129793e-05 1.420600e-01 5.883033e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 150 157 CA_GB_1_Protein_20 CG2_GB_1_Protein_21 1 0.000000e+00 2.401850e-05 ; 0.412141 -2.401850e-05 9.656746e-01 8.423078e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 150 158 @@ -6447,12 +8187,19 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_20 N_GB_1_Protein_22 1 0.000000e+00 7.529174e-06 ; 0.374164 -7.529174e-06 9.974862e-01 5.430500e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 150 161 CA_GB_1_Protein_20 CA_GB_1_Protein_22 1 0.000000e+00 5.454186e-05 ; 0.441293 -5.454186e-05 9.931468e-01 5.262773e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 162 CA_GB_1_Protein_20 CB_GB_1_Protein_22 1 0.000000e+00 1.655111e-04 ; 0.484063 -1.655111e-04 2.666127e-02 1.338770e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 150 163 - CA_GB_1_Protein_20 CG_GB_1_Protein_22 1 0.000000e+00 1.745334e-05 ; 0.401319 -1.745334e-05 8.230000e-06 6.232181e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 164 - CA_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 3.556039e-06 ; 0.351491 -3.556039e-06 1.715400e-04 3.879762e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 150 165 - CA_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 3.683043e-06 ; 0.352520 -3.683043e-06 1.227700e-04 3.621534e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 150 166 + CA_GB_1_Protein_20 CG_GB_1_Protein_22 1 0.000000e+00 1.063293e-05 ; 0.385083 -1.063293e-05 8.230000e-06 6.232181e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 164 + CA_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 3.127010e-06 ; 0.347745 -3.127010e-06 1.715400e-04 3.879762e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 150 165 + CA_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 3.107753e-06 ; 0.347566 -3.107753e-06 1.227700e-04 3.621534e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 150 166 CA_GB_1_Protein_20 C_GB_1_Protein_22 1 0.000000e+00 1.736590e-05 ; 0.401151 -1.736590e-05 3.399203e-01 4.159297e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 167 CA_GB_1_Protein_20 O_GB_1_Protein_22 1 1.812950e-03 1.081487e-05 ; 0.425866 7.597845e-02 6.015848e-01 5.007186e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 150 168 + CA_GB_1_Protein_20 N_GB_1_Protein_23 1 0.000000e+00 4.319838e-06 ; 0.357236 -4.319838e-06 0.000000e+00 1.202731e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 150 169 CA_GB_1_Protein_20 CA_GB_1_Protein_23 1 0.000000e+00 3.629438e-05 ; 0.426566 -3.629438e-05 1.699782e-03 2.581793e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 170 + CA_GB_1_Protein_20 CB_GB_1_Protein_23 1 0.000000e+00 2.468438e-05 ; 0.413081 -2.468438e-05 0.000000e+00 1.900975e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 150 171 + CA_GB_1_Protein_20 C_GB_1_Protein_23 1 0.000000e+00 1.570270e-05 ; 0.397800 -1.570270e-05 0.000000e+00 2.181473e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 172 + CA_GB_1_Protein_20 O_GB_1_Protein_23 1 0.000000e+00 5.206087e-06 ; 0.362835 -5.206087e-06 0.000000e+00 3.212222e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 150 173 + CA_GB_1_Protein_20 N_GB_1_Protein_24 1 0.000000e+00 8.030126e-06 ; 0.376178 -8.030126e-06 0.000000e+00 7.263500e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 150 174 + CA_GB_1_Protein_20 CA_GB_1_Protein_24 1 0.000000e+00 8.050868e-05 ; 0.455848 -8.050868e-05 0.000000e+00 2.643755e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 175 + CA_GB_1_Protein_20 CB_GB_1_Protein_24 1 0.000000e+00 2.775943e-05 ; 0.417142 -2.775943e-05 0.000000e+00 1.683657e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 150 176 CA_GB_1_Protein_20 CA_GB_1_Protein_25 1 2.272291e-02 6.656865e-04 ; 0.555223 1.939091e-01 2.606585e-01 4.426700e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 180 CA_GB_1_Protein_20 CB_GB_1_Protein_25 1 1.228759e-02 1.788387e-04 ; 0.494120 2.110629e-01 8.354610e-01 8.367300e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 181 CA_GB_1_Protein_20 OG1_GB_1_Protein_25 1 2.093889e-03 7.536246e-06 ; 0.391472 1.454428e-01 5.337447e-02 2.598700e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 150 182 @@ -6461,9 +8208,8 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_20 N_GB_1_Protein_26 1 6.871008e-03 7.072699e-05 ; 0.466402 1.668767e-01 1.076277e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 150 186 CA_GB_1_Protein_20 CA_GB_1_Protein_26 1 1.802704e-02 3.495829e-04 ; 0.518328 2.324014e-01 9.184846e-01 1.996800e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 187 CA_GB_1_Protein_20 CB_GB_1_Protein_26 1 1.172900e-02 1.492630e-04 ; 0.483187 2.304146e-01 8.606736e-01 4.002100e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 150 188 - CA_GB_1_Protein_20 CB_GB_1_Protein_29 1 0.000000e+00 7.092700e-05 ; 0.451060 -7.092700e-05 2.437125e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 150 211 - CA_GB_1_Protein_20 CE1_GB_1_Protein_30 1 0.000000e+00 1.311277e-05 ; 0.391869 -1.311277e-05 4.414825e-04 1.998775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 222 - CA_GB_1_Protein_20 CE2_GB_1_Protein_30 1 0.000000e+00 1.348112e-05 ; 0.392775 -1.348112e-05 3.553575e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 150 223 + CA_GB_1_Protein_20 CD_GB_1_Protein_28 1 0.000000e+00 3.293120e-05 ; 0.423124 -3.293120e-05 0.000000e+00 5.995250e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 150 204 + CA_GB_1_Protein_20 CE_GB_1_Protein_28 1 0.000000e+00 3.230065e-05 ; 0.422442 -3.230065e-05 0.000000e+00 5.147750e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 150 205 CB_GB_1_Protein_20 CA_GB_1_Protein_21 1 0.000000e+00 1.309857e-05 ; 0.391834 -1.309857e-05 9.999820e-01 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 155 CB_GB_1_Protein_20 CB_GB_1_Protein_21 1 0.000000e+00 2.331388e-05 ; 0.411119 -2.331388e-05 9.987927e-01 8.096701e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 156 CB_GB_1_Protein_20 CG1_GB_1_Protein_21 1 0.000000e+00 5.504676e-05 ; 0.441632 -5.504676e-05 8.825147e-03 8.238937e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 151 157 @@ -6480,6 +8226,12 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_20 O_GB_1_Protein_22 1 3.564735e-04 3.650074e-07 ; 0.317477 8.703477e-02 9.641784e-01 5.589034e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 151 168 CB_GB_1_Protein_20 N_GB_1_Protein_23 1 0.000000e+00 1.591250e-06 ; 0.328709 -1.591250e-06 1.213980e-03 9.502442e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 151 169 CB_GB_1_Protein_20 CA_GB_1_Protein_23 1 0.000000e+00 1.208650e-04 ; 0.471547 -1.208650e-04 1.745663e-01 2.746821e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 170 + CB_GB_1_Protein_20 CB_GB_1_Protein_23 1 0.000000e+00 2.627772e-05 ; 0.415240 -2.627772e-05 0.000000e+00 1.986247e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 151 171 + CB_GB_1_Protein_20 C_GB_1_Protein_23 1 0.000000e+00 5.990755e-06 ; 0.367105 -5.990755e-06 0.000000e+00 3.581785e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 151 172 + CB_GB_1_Protein_20 O_GB_1_Protein_23 1 0.000000e+00 1.913279e-06 ; 0.333796 -1.913279e-06 0.000000e+00 3.709285e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 151 173 + CB_GB_1_Protein_20 N_GB_1_Protein_24 1 0.000000e+00 3.102281e-06 ; 0.347515 -3.102281e-06 0.000000e+00 1.253172e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 151 174 + CB_GB_1_Protein_20 CA_GB_1_Protein_24 1 0.000000e+00 2.975820e-05 ; 0.419566 -2.975820e-05 0.000000e+00 3.216955e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 175 + CB_GB_1_Protein_20 CB_GB_1_Protein_24 1 0.000000e+00 1.070492e-05 ; 0.385300 -1.070492e-05 0.000000e+00 3.020062e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 151 176 CB_GB_1_Protein_20 CA_GB_1_Protein_25 1 7.955176e-03 7.451064e-05 ; 0.459122 2.123349e-01 8.321821e-01 7.994700e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 180 CB_GB_1_Protein_20 CB_GB_1_Protein_25 1 2.518814e-03 7.806908e-06 ; 0.381839 2.031670e-01 9.713089e-01 1.259572e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 181 CB_GB_1_Protein_20 OG1_GB_1_Protein_25 1 6.925305e-04 7.890094e-07 ; 0.323177 1.519622e-01 1.154699e-01 7.998100e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 151 182 @@ -6490,20 +8242,28 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_20 CA_GB_1_Protein_26 1 2.620331e-03 7.305084e-06 ; 0.375156 2.349779e-01 9.992777e-01 3.983675e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 187 CB_GB_1_Protein_20 CB_GB_1_Protein_26 1 1.653293e-03 3.137037e-06 ; 0.351853 2.178311e-01 9.964821e-01 7.997400e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 151 188 CB_GB_1_Protein_20 C_GB_1_Protein_26 1 3.562369e-03 3.019673e-05 ; 0.451548 1.050650e-01 1.424094e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 151 189 + CB_GB_1_Protein_20 CD_GB_1_Protein_28 1 0.000000e+00 1.218190e-05 ; 0.389472 -1.218190e-05 0.000000e+00 7.119200e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 151 204 + CB_GB_1_Protein_20 CE_GB_1_Protein_28 1 0.000000e+00 1.191649e-05 ; 0.388758 -1.191649e-05 0.000000e+00 5.963375e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 151 205 CB_GB_1_Protein_20 CB_GB_1_Protein_29 1 6.711419e-03 1.222647e-04 ; 0.512957 9.210167e-02 9.317985e-03 2.013775e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 151 211 CB_GB_1_Protein_20 CG2_GB_1_Protein_29 1 4.627408e-03 4.285556e-05 ; 0.458260 1.249132e-01 2.726438e-02 2.000775e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 151 213 - CB_GB_1_Protein_20 CG_GB_1_Protein_30 1 0.000000e+00 1.217377e-05 ; 0.389450 -1.217377e-05 2.500000e-09 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 151 219 - CB_GB_1_Protein_20 CD1_GB_1_Protein_30 1 0.000000e+00 4.853194e-06 ; 0.360719 -4.853194e-06 3.721375e-04 1.997925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 151 220 - CB_GB_1_Protein_20 CD2_GB_1_Protein_30 1 0.000000e+00 5.126010e-06 ; 0.362367 -5.126010e-06 2.387425e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 151 221 C_GB_1_Protein_20 CG1_GB_1_Protein_21 1 0.000000e+00 1.464118e-05 ; 0.395486 -1.464118e-05 9.981402e-01 9.872952e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 152 157 C_GB_1_Protein_20 CG2_GB_1_Protein_21 1 0.000000e+00 3.962876e-06 ; 0.354678 -3.962876e-06 9.999268e-01 9.961616e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 152 158 C_GB_1_Protein_20 O_GB_1_Protein_21 1 0.000000e+00 4.643786e-06 ; 0.359396 -4.643786e-06 9.812949e-01 9.275255e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 152 160 C_GB_1_Protein_20 N_GB_1_Protein_22 1 0.000000e+00 2.598351e-06 ; 0.342419 -2.598351e-06 9.999264e-01 9.828680e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 152 161 C_GB_1_Protein_20 CA_GB_1_Protein_22 1 0.000000e+00 1.504749e-05 ; 0.396389 -1.504749e-05 9.973608e-01 8.844885e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 152 162 C_GB_1_Protein_20 CB_GB_1_Protein_22 1 0.000000e+00 4.363909e-06 ; 0.357539 -4.363909e-06 1.999575e-03 1.553547e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 152 163 + C_GB_1_Protein_20 CG_GB_1_Protein_22 1 0.000000e+00 2.099407e-06 ; 0.336389 -2.099407e-06 0.000000e+00 7.576104e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 152 164 + C_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 6.204917e-07 ; 0.303898 -6.204917e-07 0.000000e+00 4.111003e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 152 165 + C_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 5.579571e-07 ; 0.301220 -5.579571e-07 0.000000e+00 4.226780e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 152 166 C_GB_1_Protein_20 C_GB_1_Protein_22 1 0.000000e+00 4.626448e-06 ; 0.359284 -4.626448e-06 1.155923e-01 6.140985e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 152 167 C_GB_1_Protein_20 O_GB_1_Protein_22 1 0.000000e+00 2.195229e-06 ; 0.337642 -2.195229e-06 1.325642e-01 5.158552e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 152 168 - C_GB_1_Protein_20 CA_GB_1_Protein_25 1 0.000000e+00 2.206223e-05 ; 0.409233 -2.206223e-05 2.265000e-06 7.082500e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 152 180 + C_GB_1_Protein_20 N_GB_1_Protein_23 1 0.000000e+00 9.877746e-07 ; 0.315904 -9.877746e-07 0.000000e+00 1.711310e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 152 169 + C_GB_1_Protein_20 CA_GB_1_Protein_23 1 0.000000e+00 8.341511e-06 ; 0.377373 -8.341511e-06 0.000000e+00 1.992013e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 152 170 + C_GB_1_Protein_20 CB_GB_1_Protein_23 1 0.000000e+00 3.279001e-06 ; 0.349123 -3.279001e-06 0.000000e+00 1.465925e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 152 171 + C_GB_1_Protein_20 C_GB_1_Protein_23 1 0.000000e+00 2.866826e-06 ; 0.345237 -2.866826e-06 0.000000e+00 1.012142e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 152 172 + C_GB_1_Protein_20 O_GB_1_Protein_23 1 0.000000e+00 9.789467e-07 ; 0.315668 -9.789467e-07 0.000000e+00 1.880812e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 152 173 + C_GB_1_Protein_20 CA_GB_1_Protein_24 1 0.000000e+00 1.450920e-05 ; 0.395188 -1.450920e-05 0.000000e+00 1.079885e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 152 175 + C_GB_1_Protein_20 CB_GB_1_Protein_24 1 0.000000e+00 5.178786e-06 ; 0.362676 -5.178786e-06 0.000000e+00 9.557775e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 152 176 C_GB_1_Protein_20 CB_GB_1_Protein_25 1 8.133612e-03 1.011480e-04 ; 0.481333 1.635120e-01 9.640725e-02 1.151825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 152 181 C_GB_1_Protein_20 OG1_GB_1_Protein_25 1 1.292803e-03 3.445221e-06 ; 0.372347 1.212795e-01 2.420795e-02 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 152 182 C_GB_1_Protein_20 CG2_GB_1_Protein_25 1 2.565906e-03 1.923088e-05 ; 0.442378 8.558987e-02 7.529827e-03 3.157125e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 152 183 @@ -6515,14 +8275,22 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_20 O_GB_1_Protein_21 1 0.000000e+00 4.244406e-06 ; 0.356712 -4.244406e-06 9.991242e-01 9.432552e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 153 160 O_GB_1_Protein_20 N_GB_1_Protein_22 1 0.000000e+00 3.589809e-06 ; 0.351768 -3.589809e-06 3.936917e-01 7.860255e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 153 161 O_GB_1_Protein_20 CA_GB_1_Protein_22 1 0.000000e+00 1.640017e-05 ; 0.399243 -1.640017e-05 1.307672e-01 5.998501e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 153 162 - O_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 153 165 - O_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 153 166 + O_GB_1_Protein_20 CB_GB_1_Protein_22 1 0.000000e+00 2.018579e-06 ; 0.335290 -2.018579e-06 0.000000e+00 1.473103e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 153 163 + O_GB_1_Protein_20 CG_GB_1_Protein_22 1 0.000000e+00 9.246444e-07 ; 0.314170 -9.246444e-07 0.000000e+00 1.419587e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 153 164 + O_GB_1_Protein_20 OD1_GB_1_Protein_22 1 0.000000e+00 1.521972e-05 ; 0.396765 -1.521972e-05 0.000000e+00 2.640252e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 153 165 + O_GB_1_Protein_20 OD2_GB_1_Protein_22 1 0.000000e+00 1.163771e-05 ; 0.387992 -1.163771e-05 0.000000e+00 2.704658e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 153 166 O_GB_1_Protein_20 C_GB_1_Protein_22 1 0.000000e+00 5.025709e-07 ; 0.298607 -5.025709e-07 1.949617e-03 3.425800e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 153 167 O_GB_1_Protein_20 O_GB_1_Protein_22 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.427967e-01 1.063432e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 153 168 - O_GB_1_Protein_20 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 153 173 + O_GB_1_Protein_20 N_GB_1_Protein_23 1 0.000000e+00 6.148800e-07 ; 0.303668 -6.148800e-07 0.000000e+00 1.532552e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 153 169 + O_GB_1_Protein_20 CA_GB_1_Protein_23 1 0.000000e+00 3.878649e-06 ; 0.354044 -3.878649e-06 0.000000e+00 1.957543e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 153 170 + O_GB_1_Protein_20 CB_GB_1_Protein_23 1 0.000000e+00 3.126097e-06 ; 0.347736 -3.126097e-06 0.000000e+00 1.602177e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 153 171 + O_GB_1_Protein_20 C_GB_1_Protein_23 1 0.000000e+00 9.760119e-07 ; 0.315589 -9.760119e-07 0.000000e+00 1.830180e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 153 172 + O_GB_1_Protein_20 O_GB_1_Protein_23 1 0.000000e+00 7.978940e-06 ; 0.375978 -7.978940e-06 0.000000e+00 1.065745e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 153 173 + O_GB_1_Protein_20 N_GB_1_Protein_24 1 0.000000e+00 5.115476e-07 ; 0.299048 -5.115476e-07 0.000000e+00 7.593500e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 153 174 + O_GB_1_Protein_20 CA_GB_1_Protein_24 1 0.000000e+00 4.867051e-06 ; 0.360805 -4.867051e-06 0.000000e+00 1.714797e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 153 175 + O_GB_1_Protein_20 CB_GB_1_Protein_24 1 0.000000e+00 1.740197e-06 ; 0.331169 -1.740197e-06 0.000000e+00 1.530995e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 153 176 O_GB_1_Protein_20 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 153 178 O_GB_1_Protein_20 O_GB_1_Protein_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 153 185 - O_GB_1_Protein_20 CB_GB_1_Protein_26 1 0.000000e+00 2.303895e-06 ; 0.339004 -2.303895e-06 7.662500e-06 6.905000e-05 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 153 188 O_GB_1_Protein_20 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 153 190 O_GB_1_Protein_20 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 153 196 O_GB_1_Protein_20 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 153 197 @@ -6579,6 +8347,9 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_21 OD2_GB_1_Protein_22 1 0.000000e+00 1.076541e-06 ; 0.318177 -1.076541e-06 9.561945e-03 2.078413e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 154 166 N_GB_1_Protein_21 C_GB_1_Protein_22 1 1.313261e-03 5.997731e-06 ; 0.407323 7.188782e-02 5.197120e-01 4.945272e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 154 167 N_GB_1_Protein_21 O_GB_1_Protein_22 1 6.925874e-04 1.706607e-06 ; 0.367516 7.026767e-02 2.132700e-01 2.139836e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 154 168 + N_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 4.360639e-07 ; 0.295095 -4.360639e-07 0.000000e+00 8.705980e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 154 169 + N_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 9.801625e-06 ; 0.382480 -9.801625e-06 0.000000e+00 4.386587e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 154 170 + N_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 3.197562e-06 ; 0.348392 -3.197562e-06 0.000000e+00 1.636872e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 154 171 N_GB_1_Protein_21 CB_GB_1_Protein_25 1 5.505578e-03 3.984631e-05 ; 0.439809 1.901769e-01 2.306932e-01 1.798000e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 154 181 N_GB_1_Protein_21 OG1_GB_1_Protein_25 1 3.973152e-04 2.828836e-07 ; 0.298822 1.395091e-01 4.395540e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 154 182 N_GB_1_Protein_21 CG2_GB_1_Protein_25 1 1.822785e-03 7.085285e-06 ; 0.396525 1.172340e-01 2.120648e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 154 183 @@ -6590,12 +8361,18 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 7.669626e-06 ; 0.374741 -7.669626e-06 9.714305e-01 7.394770e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 155 168 CA_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 5.615023e-05 ; 0.442364 -5.615023e-05 1.361636e-01 4.933428e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 155 169 CA_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 3.408386e-04 ; 0.514098 -3.408386e-04 1.315217e-01 5.002737e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 155 170 + CA_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 2.009387e-05 ; 0.406059 -2.009387e-05 0.000000e+00 1.278368e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 155 171 + CA_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 7.721263e-06 ; 0.374951 -7.721263e-06 0.000000e+00 2.023720e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 155 172 + CA_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 2.865595e-06 ; 0.345224 -2.865595e-06 0.000000e+00 2.959928e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 155 173 + CA_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 3.208282e-06 ; 0.348489 -3.208282e-06 0.000000e+00 5.369892e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 155 174 + CA_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 3.820488e-05 ; 0.428394 -3.820488e-05 0.000000e+00 1.536433e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 155 175 + CA_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 1.669140e-05 ; 0.399829 -1.669140e-05 0.000000e+00 1.258056e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 155 176 + CA_GB_1_Protein_21 C_GB_1_Protein_24 1 0.000000e+00 1.348600e-05 ; 0.392787 -1.348600e-05 0.000000e+00 5.909850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 155 177 + CA_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 4.548250e-06 ; 0.358774 -4.548250e-06 0.000000e+00 9.503625e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 155 178 CA_GB_1_Protein_21 CA_GB_1_Protein_25 1 1.267968e-02 3.948137e-04 ; 0.560894 1.018039e-01 1.279963e-02 3.996475e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 155 180 CA_GB_1_Protein_21 CB_GB_1_Protein_25 1 1.564450e-02 3.432786e-04 ; 0.529112 1.782447e-01 4.802458e-01 1.407637e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 155 181 CA_GB_1_Protein_21 OG1_GB_1_Protein_25 1 1.602696e-03 4.352079e-06 ; 0.373515 1.475521e-01 5.718844e-02 1.010475e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 155 182 CA_GB_1_Protein_21 CG2_GB_1_Protein_25 1 5.066470e-03 6.664983e-05 ; 0.485865 9.628351e-02 3.736515e-02 1.600352e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 155 183 - CA_GB_1_Protein_21 N_GB_1_Protein_26 1 0.000000e+00 9.790716e-06 ; 0.382444 -9.790716e-06 4.827000e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 155 186 - CA_GB_1_Protein_21 CE_GB_1_Protein_50 1 0.000000e+00 3.730747e-05 ; 0.427546 -3.730747e-05 1.212850e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 155 384 CB_GB_1_Protein_21 CA_GB_1_Protein_22 1 0.000000e+00 2.600777e-05 ; 0.414883 -2.600777e-05 9.999949e-01 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 162 CB_GB_1_Protein_21 CB_GB_1_Protein_22 1 0.000000e+00 5.794789e-06 ; 0.366089 -5.794789e-06 1.000000e+00 8.915656e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 156 163 CB_GB_1_Protein_21 CG_GB_1_Protein_22 1 0.000000e+00 2.936381e-06 ; 0.345927 -2.936381e-06 6.894340e-01 1.356796e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 156 164 @@ -6603,13 +8380,27 @@ OE2_GB_1_Protein_19 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_21 OD2_GB_1_Protein_22 1 0.000000e+00 2.103741e-06 ; 0.336447 -2.103741e-06 4.541689e-01 5.486613e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 156 166 CB_GB_1_Protein_21 C_GB_1_Protein_22 1 0.000000e+00 3.812183e-05 ; 0.428316 -3.812183e-05 7.831617e-01 8.410623e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 156 167 CB_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 3.830353e-06 ; 0.353674 -3.830353e-06 3.941155e-03 4.510673e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 156 168 + CB_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 8.782078e-06 ; 0.378995 -8.782078e-06 0.000000e+00 1.983304e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 156 169 + CB_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 7.092521e-05 ; 0.451059 -7.092521e-05 0.000000e+00 3.007465e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 170 + CB_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 2.577565e-05 ; 0.414573 -2.577565e-05 0.000000e+00 1.400653e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 156 171 + CB_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 1.065162e-05 ; 0.385139 -1.065162e-05 0.000000e+00 4.228199e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 156 172 + CB_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 7.856676e-06 ; 0.375494 -7.856676e-06 0.000000e+00 4.823540e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 156 173 + CB_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 4.283791e-06 ; 0.356987 -4.283791e-06 0.000000e+00 8.848485e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 156 174 + CB_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 5.248177e-05 ; 0.439880 -5.248177e-05 0.000000e+00 2.712293e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 175 + CB_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 3.299110e-05 ; 0.423188 -3.299110e-05 0.000000e+00 2.023073e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 156 176 + CB_GB_1_Protein_21 C_GB_1_Protein_24 1 0.000000e+00 1.519743e-05 ; 0.396717 -1.519743e-05 0.000000e+00 1.619832e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 156 177 + CB_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 4.842244e-06 ; 0.360651 -4.842244e-06 0.000000e+00 1.637825e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 156 178 CB_GB_1_Protein_21 CA_GB_1_Protein_25 1 0.000000e+00 6.217136e-04 ; 0.540504 -6.217136e-04 9.001522e-03 1.680050e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 180 CB_GB_1_Protein_21 CB_GB_1_Protein_25 1 7.023306e-03 1.075819e-04 ; 0.498348 1.146262e-01 1.989647e-01 4.675877e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 181 CB_GB_1_Protein_21 OG1_GB_1_Protein_25 1 9.443064e-04 1.984967e-06 ; 0.357910 1.123085e-01 5.918317e-02 1.500452e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 156 182 CB_GB_1_Protein_21 CG2_GB_1_Protein_25 1 1.957452e-03 1.343854e-05 ; 0.435957 7.128040e-02 4.483279e-02 4.351660e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 156 183 - CB_GB_1_Protein_21 N_GB_1_Protein_26 1 0.000000e+00 9.861682e-06 ; 0.382674 -9.861682e-06 4.491500e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 156 186 CB_GB_1_Protein_21 CA_GB_1_Protein_26 1 0.000000e+00 6.585317e-05 ; 0.448279 -6.585317e-05 6.327500e-04 6.552150e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 156 187 - CB_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 2.947889e-05 ; 0.419237 -2.947889e-05 1.895375e-04 1.217162e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 156 188 + CB_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 2.675784e-05 ; 0.415867 -2.675784e-05 1.895375e-04 1.217162e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 156 188 + CB_GB_1_Protein_21 OE2_GB_1_Protein_27 1 0.000000e+00 3.477463e-06 ; 0.350837 -3.477463e-06 0.000000e+00 5.956250e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 156 197 + CB_GB_1_Protein_21 CD_GB_1_Protein_28 1 0.000000e+00 3.200913e-05 ; 0.422123 -3.200913e-05 0.000000e+00 4.797525e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 156 204 + CB_GB_1_Protein_21 CE_GB_1_Protein_28 1 0.000000e+00 3.507186e-05 ; 0.425350 -3.507186e-05 0.000000e+00 1.005805e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 156 205 + CB_GB_1_Protein_21 NZ_GB_1_Protein_28 1 0.000000e+00 1.468448e-05 ; 0.395584 -1.468448e-05 0.000000e+00 1.202187e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 156 206 + CB_GB_1_Protein_21 CE1_GB_1_Protein_30 1 0.000000e+00 1.333440e-05 ; 0.392417 -1.333440e-05 0.000000e+00 5.404900e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 156 222 CG1_GB_1_Protein_21 O_GB_1_Protein_21 1 0.000000e+00 2.758641e-06 ; 0.344132 -2.758641e-06 9.980294e-01 9.250576e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 157 160 CG1_GB_1_Protein_21 N_GB_1_Protein_22 1 0.000000e+00 3.555942e-06 ; 0.351490 -3.555942e-06 9.984494e-01 9.821478e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 157 161 CG1_GB_1_Protein_21 CA_GB_1_Protein_22 1 0.000000e+00 1.818020e-05 ; 0.402686 -1.818020e-05 9.410972e-01 7.570359e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 162 @@ -6618,11 +8409,31 @@ CG1_GB_1_Protein_21 CG_GB_1_Protein_22 1 8.117620e-04 2.290942e-06 ; 0.3759 CG1_GB_1_Protein_21 OD1_GB_1_Protein_22 1 3.826684e-04 4.944483e-07 ; 0.330027 7.403963e-02 2.765307e-01 2.452405e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 157 165 CG1_GB_1_Protein_21 OD2_GB_1_Protein_22 1 4.439563e-04 6.458582e-07 ; 0.336614 7.629276e-02 2.716203e-01 2.237652e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 157 166 CG1_GB_1_Protein_21 C_GB_1_Protein_22 1 0.000000e+00 4.893070e-06 ; 0.360965 -4.893070e-06 2.051465e-03 3.768302e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 157 167 -CG1_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 3.933354e-06 ; 0.354457 -3.933354e-06 3.219750e-05 2.674367e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 157 168 +CG1_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 3.414230e-06 ; 0.350301 -3.414230e-06 3.219750e-05 2.674367e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 157 168 +CG1_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 4.552485e-06 ; 0.358801 -4.552485e-06 0.000000e+00 1.094382e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 157 169 +CG1_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 3.191915e-05 ; 0.422024 -3.191915e-05 0.000000e+00 1.842837e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 170 +CG1_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 1.729190e-05 ; 0.401008 -1.729190e-05 0.000000e+00 1.043025e-01 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 157 171 +CG1_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 6.177823e-06 ; 0.368047 -6.177823e-06 0.000000e+00 3.312676e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 157 172 +CG1_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 6.349253e-06 ; 0.368887 -6.349253e-06 0.000000e+00 3.785886e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 157 173 +CG1_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 2.389140e-06 ; 0.340032 -2.389140e-06 0.000000e+00 9.269670e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 157 174 +CG1_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 2.902551e-05 ; 0.418696 -2.902551e-05 0.000000e+00 2.197226e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 175 +CG1_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 1.313812e-05 ; 0.391932 -1.313812e-05 0.000000e+00 1.687839e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 157 176 +CG1_GB_1_Protein_21 C_GB_1_Protein_24 1 0.000000e+00 5.523864e-06 ; 0.364631 -5.523864e-06 0.000000e+00 1.675680e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 157 177 +CG1_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 1.772551e-06 ; 0.331678 -1.772551e-06 0.000000e+00 1.806397e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 157 178 +CG1_GB_1_Protein_21 N_GB_1_Protein_25 1 0.000000e+00 2.789339e-06 ; 0.344449 -2.789339e-06 0.000000e+00 5.212000e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 157 179 CG1_GB_1_Protein_21 CA_GB_1_Protein_25 1 0.000000e+00 2.029194e-04 ; 0.492353 -2.029194e-04 7.326977e-03 1.301583e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 180 CG1_GB_1_Protein_21 CB_GB_1_Protein_25 1 0.000000e+00 9.596170e-06 ; 0.381805 -9.596170e-06 2.042625e-02 3.922452e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 181 CG1_GB_1_Protein_21 OG1_GB_1_Protein_25 1 2.529460e-04 2.105463e-07 ; 0.306704 7.597107e-02 1.515815e-02 1.261967e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 157 182 CG1_GB_1_Protein_21 CG2_GB_1_Protein_25 1 0.000000e+00 9.886414e-06 ; 0.382754 -9.886414e-06 1.401403e-02 3.758970e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 157 183 +CG1_GB_1_Protein_21 CA_GB_1_Protein_26 1 0.000000e+00 2.407995e-05 ; 0.412228 -2.407995e-05 0.000000e+00 5.112300e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 157 187 +CG1_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.750155e-06 ; 0.382312 -9.750155e-06 0.000000e+00 1.285505e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 157 188 +CG1_GB_1_Protein_21 CG_GB_1_Protein_27 1 0.000000e+00 1.170531e-05 ; 0.388179 -1.170531e-05 0.000000e+00 5.179300e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 157 194 +CG1_GB_1_Protein_21 CD_GB_1_Protein_27 1 0.000000e+00 4.892432e-06 ; 0.360961 -4.892432e-06 0.000000e+00 5.998150e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 157 195 +CG1_GB_1_Protein_21 OE1_GB_1_Protein_27 1 0.000000e+00 1.279441e-06 ; 0.322789 -1.279441e-06 0.000000e+00 6.768575e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 157 196 +CG1_GB_1_Protein_21 CD_GB_1_Protein_28 1 0.000000e+00 1.228598e-05 ; 0.389748 -1.228598e-05 0.000000e+00 7.631375e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 157 204 +CG1_GB_1_Protein_21 CE_GB_1_Protein_28 1 0.000000e+00 1.235706e-05 ; 0.389936 -1.235706e-05 0.000000e+00 8.002225e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 157 205 +CG1_GB_1_Protein_21 NZ_GB_1_Protein_28 1 0.000000e+00 5.035673e-06 ; 0.361830 -5.035673e-06 0.000000e+00 7.601300e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 157 206 +CG1_GB_1_Protein_21 CE_GB_1_Protein_31 1 0.000000e+00 1.190631e-05 ; 0.388730 -1.190631e-05 0.000000e+00 5.923000e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 157 232 CG2_GB_1_Protein_21 O_GB_1_Protein_21 1 0.000000e+00 5.726110e-06 ; 0.365725 -5.726110e-06 7.126498e-01 9.566015e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 158 160 CG2_GB_1_Protein_21 N_GB_1_Protein_22 1 0.000000e+00 5.367147e-06 ; 0.363758 -5.367147e-06 9.998672e-01 9.549327e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 158 161 CG2_GB_1_Protein_21 CA_GB_1_Protein_22 1 0.000000e+00 5.268058e-05 ; 0.440018 -5.268058e-05 8.365911e-01 6.180971e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 158 162 @@ -6632,22 +8443,40 @@ CG2_GB_1_Protein_21 OD1_GB_1_Protein_22 1 0.000000e+00 4.745597e-06 ; 0.3600 CG2_GB_1_Protein_21 OD2_GB_1_Protein_22 1 0.000000e+00 1.579795e-06 ; 0.328511 -1.579795e-06 3.343516e-02 3.399536e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 158 166 CG2_GB_1_Protein_21 C_GB_1_Protein_22 1 0.000000e+00 3.843616e-06 ; 0.353776 -3.843616e-06 4.396337e-03 2.163821e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 158 167 CG2_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 3.565270e-06 ; 0.351567 -3.565270e-06 1.066577e-03 1.471614e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 158 168 +CG2_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 4.162291e-06 ; 0.356132 -4.162291e-06 0.000000e+00 6.727676e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 158 169 +CG2_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 2.946652e-05 ; 0.419222 -2.946652e-05 0.000000e+00 1.154015e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 158 170 +CG2_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 1.536029e-05 ; 0.397070 -1.536029e-05 0.000000e+00 6.684768e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 158 171 +CG2_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 1.185654e-05 ; 0.388594 -1.185654e-05 0.000000e+00 2.335906e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 158 172 +CG2_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 6.044328e-06 ; 0.367377 -6.044328e-06 0.000000e+00 2.703946e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 158 173 +CG2_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 2.234270e-06 ; 0.338139 -2.234270e-06 0.000000e+00 5.424235e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 158 174 +CG2_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 2.564280e-05 ; 0.414394 -2.564280e-05 0.000000e+00 1.644569e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 158 175 +CG2_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 2.804225e-05 ; 0.417495 -2.804225e-05 0.000000e+00 1.143188e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 158 176 +CG2_GB_1_Protein_21 C_GB_1_Protein_24 1 0.000000e+00 5.245306e-06 ; 0.363062 -5.245306e-06 0.000000e+00 1.065027e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 158 177 +CG2_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 1.732795e-06 ; 0.331052 -1.732795e-06 0.000000e+00 1.474135e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 158 178 CG2_GB_1_Protein_21 CA_GB_1_Protein_25 1 3.912195e-03 5.370688e-05 ; 0.489330 7.124447e-02 1.714390e-02 1.666017e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 158 180 CG2_GB_1_Protein_21 CB_GB_1_Protein_25 1 8.764019e-04 2.698984e-06 ; 0.381431 7.114531e-02 4.969761e-02 4.845230e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 158 181 CG2_GB_1_Protein_21 OG1_GB_1_Protein_25 1 3.231836e-04 3.067725e-07 ; 0.313493 8.511815e-02 3.975433e-02 2.453580e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 158 182 CG2_GB_1_Protein_21 CG2_GB_1_Protein_25 1 0.000000e+00 6.178334e-06 ; 0.368049 -6.178334e-06 3.608764e-02 3.771260e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 158 183 -CG2_GB_1_Protein_21 O_GB_1_Protein_25 1 0.000000e+00 2.779785e-06 ; 0.344351 -2.779785e-06 6.725000e-07 1.486175e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 158 185 -CG2_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.929135e-06 ; 0.382892 -9.929135e-06 3.454175e-04 1.138825e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 158 188 +CG2_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.614724e-06 ; 0.381866 -9.614724e-06 3.454175e-04 1.138825e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 158 188 +CG2_GB_1_Protein_21 CD_GB_1_Protein_28 1 0.000000e+00 1.192915e-05 ; 0.388792 -1.192915e-05 0.000000e+00 6.013975e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 158 204 +CG2_GB_1_Protein_21 CE_GB_1_Protein_28 1 0.000000e+00 1.295623e-05 ; 0.391477 -1.295623e-05 0.000000e+00 1.193725e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 158 205 +CG2_GB_1_Protein_21 NZ_GB_1_Protein_28 1 0.000000e+00 4.841693e-06 ; 0.360648 -4.841693e-06 0.000000e+00 5.543150e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 158 206 +CG2_GB_1_Protein_21 CE1_GB_1_Protein_30 1 0.000000e+00 4.843391e-06 ; 0.360658 -4.843391e-06 0.000000e+00 5.538150e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 158 222 C_GB_1_Protein_21 CG_GB_1_Protein_22 1 0.000000e+00 2.314535e-06 ; 0.339135 -2.314535e-06 9.216654e-01 9.230777e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 159 164 C_GB_1_Protein_21 OD1_GB_1_Protein_22 1 0.000000e+00 1.525580e-06 ; 0.327557 -1.525580e-06 3.771420e-01 3.386860e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 159 165 C_GB_1_Protein_21 OD2_GB_1_Protein_22 1 0.000000e+00 1.914142e-06 ; 0.333809 -1.914142e-06 3.695921e-01 3.524954e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 159 166 C_GB_1_Protein_21 O_GB_1_Protein_22 1 0.000000e+00 2.610651e-06 ; 0.342554 -2.610651e-06 9.999865e-01 9.380706e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 159 168 C_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 1.675879e-05 ; 0.399963 -1.675879e-05 9.533260e-01 9.830323e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 159 169 C_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 3.932319e-05 ; 0.429425 -3.932319e-05 7.922517e-01 8.986626e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 159 170 - C_GB_1_Protein_21 CA_GB_1_Protein_25 1 0.000000e+00 1.606365e-05 ; 0.398554 -1.606365e-05 7.760500e-05 2.959525e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 159 180 + C_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 4.546612e-06 ; 0.358763 -4.546612e-06 0.000000e+00 2.388747e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 159 171 + C_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 1.793157e-06 ; 0.331998 -1.793157e-06 0.000000e+00 4.348142e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 159 172 + C_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 6.009369e-07 ; 0.303088 -6.009369e-07 0.000000e+00 3.356358e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 159 173 + C_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 8.051648e-07 ; 0.310568 -8.051648e-07 0.000000e+00 8.433233e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 159 174 + C_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 7.126648e-06 ; 0.372455 -7.126648e-06 0.000000e+00 1.217998e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 159 175 + C_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 2.777799e-06 ; 0.344330 -2.777799e-06 0.000000e+00 9.628607e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 159 176 C_GB_1_Protein_21 CB_GB_1_Protein_25 1 7.772541e-03 9.560951e-05 ; 0.480459 1.579665e-01 1.313854e-01 7.477225e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 159 181 C_GB_1_Protein_21 OG1_GB_1_Protein_25 1 1.254395e-03 2.971632e-06 ; 0.365113 1.323773e-01 3.480691e-02 4.609750e-05 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 159 182 - C_GB_1_Protein_21 N_GB_1_Protein_26 1 0.000000e+00 1.723872e-06 ; 0.330909 -1.723872e-06 1.523425e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 159 186 + C_GB_1_Protein_21 NZ_GB_1_Protein_28 1 0.000000e+00 2.698016e-06 ; 0.343495 -2.698016e-06 0.000000e+00 6.164700e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 159 206 O_GB_1_Protein_21 O_GB_1_Protein_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 160 O_GB_1_Protein_21 CB_GB_1_Protein_22 1 0.000000e+00 2.334748e-06 ; 0.339380 -2.334748e-06 9.999820e-01 9.999413e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 160 163 O_GB_1_Protein_21 CG_GB_1_Protein_22 1 0.000000e+00 2.018149e-06 ; 0.335284 -2.018149e-06 3.282931e-01 2.195878e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 160 164 @@ -6658,15 +8487,24 @@ CG2_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.929135e-06 ; 0.3828 O_GB_1_Protein_21 N_GB_1_Protein_23 1 0.000000e+00 5.944756e-06 ; 0.366869 -5.944756e-06 7.583924e-01 8.195529e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 160 169 O_GB_1_Protein_21 CA_GB_1_Protein_23 1 0.000000e+00 1.664308e-05 ; 0.399733 -1.664308e-05 5.002449e-01 6.778402e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 160 170 O_GB_1_Protein_21 CB_GB_1_Protein_23 1 0.000000e+00 1.554346e-06 ; 0.328067 -1.554346e-06 3.700287e-03 2.604602e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 160 171 - O_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 173 - O_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 178 - O_GB_1_Protein_21 CB_GB_1_Protein_25 1 0.000000e+00 5.687146e-06 ; 0.365517 -5.687146e-06 7.016000e-05 1.199995e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 160 181 + O_GB_1_Protein_21 C_GB_1_Protein_23 1 0.000000e+00 6.526049e-07 ; 0.305179 -6.526049e-07 0.000000e+00 3.111967e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 160 172 + O_GB_1_Protein_21 O_GB_1_Protein_23 1 0.000000e+00 1.076440e-05 ; 0.385478 -1.076440e-05 0.000000e+00 1.072317e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 160 173 + O_GB_1_Protein_21 N_GB_1_Protein_24 1 0.000000e+00 7.646132e-07 ; 0.309234 -7.646132e-07 0.000000e+00 1.558250e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 160 174 + O_GB_1_Protein_21 CA_GB_1_Protein_24 1 0.000000e+00 3.771930e-06 ; 0.353221 -3.771930e-06 0.000000e+00 1.897203e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 160 175 + O_GB_1_Protein_21 CB_GB_1_Protein_24 1 0.000000e+00 3.010226e-06 ; 0.346644 -3.010226e-06 0.000000e+00 1.553941e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 160 176 + O_GB_1_Protein_21 C_GB_1_Protein_24 1 0.000000e+00 8.867988e-07 ; 0.313078 -8.867988e-07 0.000000e+00 7.983950e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 160 177 + O_GB_1_Protein_21 O_GB_1_Protein_24 1 0.000000e+00 3.107644e-06 ; 0.347565 -3.107644e-06 0.000000e+00 7.172945e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 160 178 + O_GB_1_Protein_21 N_GB_1_Protein_25 1 0.000000e+00 4.944250e-07 ; 0.298201 -4.944250e-07 0.000000e+00 5.771650e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 160 179 + O_GB_1_Protein_21 CA_GB_1_Protein_25 1 0.000000e+00 4.640766e-06 ; 0.359376 -4.640766e-06 0.000000e+00 1.127910e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 160 180 + O_GB_1_Protein_21 CB_GB_1_Protein_25 1 0.000000e+00 4.674229e-06 ; 0.359591 -4.674229e-06 7.016000e-05 1.199995e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 160 181 + O_GB_1_Protein_21 CG2_GB_1_Protein_25 1 0.000000e+00 1.672456e-06 ; 0.330075 -1.672456e-06 0.000000e+00 1.082830e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 160 183 O_GB_1_Protein_21 O_GB_1_Protein_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 185 - O_GB_1_Protein_21 N_GB_1_Protein_26 1 0.000000e+00 5.637507e-07 ; 0.301479 -5.637507e-07 1.194850e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 160 186 O_GB_1_Protein_21 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 190 O_GB_1_Protein_21 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 160 196 O_GB_1_Protein_21 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 160 197 O_GB_1_Protein_21 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 199 + O_GB_1_Protein_21 CE_GB_1_Protein_28 1 0.000000e+00 2.056532e-06 ; 0.335811 -2.056532e-06 0.000000e+00 5.348350e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 160 205 + O_GB_1_Protein_21 NZ_GB_1_Protein_28 1 0.000000e+00 8.591332e-07 ; 0.312252 -8.591332e-07 0.000000e+00 6.195950e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 160 206 O_GB_1_Protein_21 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 208 O_GB_1_Protein_21 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 215 O_GB_1_Protein_21 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 160 226 @@ -6715,12 +8553,15 @@ CG2_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.929135e-06 ; 0.3828 N_GB_1_Protein_22 OD1_GB_1_Protein_22 1 0.000000e+00 7.336893e-07 ; 0.308172 -7.336893e-07 7.375028e-01 7.529078e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 161 165 N_GB_1_Protein_22 OD2_GB_1_Protein_22 1 0.000000e+00 7.276423e-07 ; 0.307959 -7.276423e-07 7.362457e-01 7.627450e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 161 166 N_GB_1_Protein_22 CA_GB_1_Protein_23 1 0.000000e+00 1.606799e-05 ; 0.398563 -1.606799e-05 9.999909e-01 9.997729e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 161 170 + N_GB_1_Protein_22 CB_GB_1_Protein_23 1 0.000000e+00 2.363174e-06 ; 0.339723 -2.363174e-06 0.000000e+00 1.683680e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 161 171 + N_GB_1_Protein_22 C_GB_1_Protein_23 1 0.000000e+00 8.853138e-07 ; 0.313034 -8.853138e-07 0.000000e+00 2.364434e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 161 172 + N_GB_1_Protein_22 O_GB_1_Protein_23 1 0.000000e+00 2.347565e-07 ; 0.280254 -2.347565e-07 0.000000e+00 9.425992e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 161 173 + N_GB_1_Protein_22 N_GB_1_Protein_24 1 0.000000e+00 1.119079e-06 ; 0.319206 -1.119079e-06 0.000000e+00 3.895900e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 161 174 + N_GB_1_Protein_22 CA_GB_1_Protein_24 1 0.000000e+00 8.772328e-06 ; 0.378960 -8.772328e-06 0.000000e+00 1.542952e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 161 175 N_GB_1_Protein_22 CA_GB_1_Protein_25 1 6.861256e-03 7.007555e-05 ; 0.465794 1.679503e-01 1.114756e-01 6.469000e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 161 180 N_GB_1_Protein_22 CB_GB_1_Protein_25 1 4.887821e-03 2.572573e-05 ; 0.417070 2.321683e-01 9.115076e-01 3.445375e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 161 181 N_GB_1_Protein_22 OG1_GB_1_Protein_25 1 4.180573e-04 2.452478e-07 ; 0.289331 1.781585e-01 1.556846e-01 1.559500e-05 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 161 182 N_GB_1_Protein_22 CG2_GB_1_Protein_25 1 1.523657e-03 6.468392e-06 ; 0.402394 8.972600e-02 2.662304e-02 1.413165e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 161 183 - N_GB_1_Protein_22 CA_GB_1_Protein_26 1 0.000000e+00 1.144941e-05 ; 0.387464 -1.144941e-05 8.962500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 161 187 - N_GB_1_Protein_22 CB_GB_1_Protein_26 1 0.000000e+00 3.022515e-06 ; 0.346761 -3.022515e-06 2.089775e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 161 188 CA_GB_1_Protein_22 CB_GB_1_Protein_23 1 0.000000e+00 3.468657e-05 ; 0.424959 -3.468657e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 162 171 CA_GB_1_Protein_22 C_GB_1_Protein_23 1 0.000000e+00 1.000575e-05 ; 0.383137 -1.000575e-05 9.999983e-01 9.999894e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 162 172 CA_GB_1_Protein_22 O_GB_1_Protein_23 1 0.000000e+00 6.736233e-05 ; 0.449126 -6.736233e-05 7.332275e-03 6.565645e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 162 173 @@ -6728,47 +8569,70 @@ CG2_GB_1_Protein_21 CB_GB_1_Protein_26 1 0.000000e+00 9.929135e-06 ; 0.3828 CA_GB_1_Protein_22 CA_GB_1_Protein_24 1 0.000000e+00 2.442274e-05 ; 0.412714 -2.442274e-05 9.999813e-01 4.485947e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 162 175 CA_GB_1_Protein_22 CB_GB_1_Protein_24 1 0.000000e+00 2.683069e-05 ; 0.415961 -2.683069e-05 7.062444e-01 1.217206e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 162 176 CA_GB_1_Protein_22 C_GB_1_Protein_24 1 5.027707e-03 6.735778e-05 ; 0.487345 9.381929e-02 5.427551e-01 2.519828e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 162 177 + CA_GB_1_Protein_22 O_GB_1_Protein_24 1 0.000000e+00 2.899960e-06 ; 0.345567 -2.899960e-06 0.000000e+00 3.234783e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 162 178 CA_GB_1_Protein_22 N_GB_1_Protein_25 1 3.340422e-03 1.704354e-05 ; 0.414916 1.636752e-01 9.971137e-01 4.707760e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 162 179 CA_GB_1_Protein_22 CA_GB_1_Protein_25 1 6.055846e-03 6.970792e-05 ; 0.475172 1.315248e-01 9.994428e-01 1.351157e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 162 180 CA_GB_1_Protein_22 CB_GB_1_Protein_25 1 2.800601e-03 1.633489e-05 ; 0.424272 1.200401e-01 9.996318e-01 1.967854e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 162 181 CA_GB_1_Protein_22 OG1_GB_1_Protein_25 1 1.857466e-03 5.963787e-06 ; 0.384090 1.446304e-01 9.082687e-01 7.996925e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 162 182 CA_GB_1_Protein_22 CG2_GB_1_Protein_25 1 5.232706e-03 6.625827e-05 ; 0.482783 1.033124e-01 3.901348e-01 1.327633e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 162 183 CA_GB_1_Protein_22 C_GB_1_Protein_25 1 9.120304e-03 1.381299e-04 ; 0.497408 1.505466e-01 8.196627e-02 5.946625e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 162 184 + CA_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 4.662496e-06 ; 0.359516 -4.662496e-06 0.000000e+00 1.174210e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 162 185 CA_GB_1_Protein_22 N_GB_1_Protein_26 1 8.518929e-03 8.667576e-05 ; 0.465499 2.093207e-01 4.315997e-01 1.928925e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 162 186 CA_GB_1_Protein_22 CA_GB_1_Protein_26 1 2.274586e-02 6.760593e-04 ; 0.556562 1.913198e-01 5.469053e-01 1.045042e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 162 187 CA_GB_1_Protein_22 CB_GB_1_Protein_26 1 1.134599e-02 2.011173e-04 ; 0.510624 1.600204e-01 3.792953e-01 2.018290e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 162 188 - CA_GB_1_Protein_22 NZ_GB_1_Protein_50 1 0.000000e+00 1.753954e-05 ; 0.401484 -1.753954e-05 3.237250e-05 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 162 385 + CA_GB_1_Protein_22 CE_GB_1_Protein_28 1 0.000000e+00 3.632952e-05 ; 0.426601 -3.632952e-05 0.000000e+00 1.363110e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 162 205 + CA_GB_1_Protein_22 NZ_GB_1_Protein_28 1 0.000000e+00 1.418904e-05 ; 0.394454 -1.418904e-05 0.000000e+00 8.977350e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 162 206 + CA_GB_1_Protein_22 CG1_GB_1_Protein_29 1 0.000000e+00 2.429207e-05 ; 0.412530 -2.429207e-05 0.000000e+00 5.475925e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 162 212 CB_GB_1_Protein_22 CA_GB_1_Protein_23 1 0.000000e+00 2.723948e-05 ; 0.416486 -2.723948e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 163 170 CB_GB_1_Protein_22 CB_GB_1_Protein_23 1 0.000000e+00 1.751910e-05 ; 0.401445 -1.751910e-05 5.058203e-01 3.947628e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 163 171 CB_GB_1_Protein_22 C_GB_1_Protein_23 1 0.000000e+00 5.532964e-06 ; 0.364681 -5.532964e-06 9.919220e-01 5.727963e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 163 172 + CB_GB_1_Protein_22 O_GB_1_Protein_23 1 0.000000e+00 2.340659e-06 ; 0.339452 -2.340659e-06 0.000000e+00 2.499363e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 163 173 CB_GB_1_Protein_22 N_GB_1_Protein_24 1 0.000000e+00 2.650529e-06 ; 0.342987 -2.650529e-06 9.982311e-01 1.458181e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 163 174 CB_GB_1_Protein_22 CA_GB_1_Protein_24 1 0.000000e+00 1.295287e-05 ; 0.391469 -1.295287e-05 9.993410e-01 1.700870e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 163 175 CB_GB_1_Protein_22 CB_GB_1_Protein_24 1 1.531889e-03 8.239749e-06 ; 0.418583 7.120014e-02 8.930308e-01 8.690930e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 163 176 CB_GB_1_Protein_22 C_GB_1_Protein_24 1 2.843558e-03 2.127502e-05 ; 0.442250 9.501545e-02 6.090256e-01 2.718969e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 163 177 + CB_GB_1_Protein_22 O_GB_1_Protein_24 1 0.000000e+00 2.685829e-06 ; 0.343365 -2.685829e-06 0.000000e+00 3.614100e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 163 178 CB_GB_1_Protein_22 N_GB_1_Protein_25 1 1.584855e-03 3.816024e-06 ; 0.366103 1.645539e-01 9.803711e-01 4.497518e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 163 179 CB_GB_1_Protein_22 CA_GB_1_Protein_25 1 3.335452e-03 2.197405e-05 ; 0.432971 1.265725e-01 9.953539e-01 1.582342e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 163 180 CB_GB_1_Protein_22 CB_GB_1_Protein_25 1 1.262406e-03 3.231089e-06 ; 0.369849 1.233073e-01 9.987408e-01 1.766752e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 163 181 CB_GB_1_Protein_22 OG1_GB_1_Protein_25 1 6.430646e-04 7.046669e-07 ; 0.321086 1.467119e-01 9.727653e-01 8.000867e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 163 182 CB_GB_1_Protein_22 CG2_GB_1_Protein_25 1 2.355516e-03 1.307614e-05 ; 0.420790 1.060798e-01 4.759832e-01 1.479548e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 163 183 CB_GB_1_Protein_22 C_GB_1_Protein_25 1 3.782509e-03 3.963990e-05 ; 0.467798 9.023340e-02 2.352229e-02 1.228017e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 163 184 + CB_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 2.339654e-06 ; 0.339440 -2.339654e-06 0.000000e+00 1.575035e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 163 185 CB_GB_1_Protein_22 N_GB_1_Protein_26 1 3.206536e-03 2.488230e-05 ; 0.444948 1.033051e-01 1.344406e-02 1.999000e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 163 186 CB_GB_1_Protein_22 CA_GB_1_Protein_26 1 0.000000e+00 3.266500e-05 ; 0.422838 -3.266500e-05 1.944200e-03 2.388402e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 163 187 + CB_GB_1_Protein_22 CB_GB_1_Protein_26 1 0.000000e+00 1.469503e-05 ; 0.395607 -1.469503e-05 0.000000e+00 3.810377e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 163 188 + CB_GB_1_Protein_22 CD_GB_1_Protein_27 1 0.000000e+00 6.373644e-06 ; 0.369005 -6.373644e-06 0.000000e+00 4.801975e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 163 195 + CB_GB_1_Protein_22 CG_GB_1_Protein_28 1 0.000000e+00 1.567563e-05 ; 0.397743 -1.567563e-05 0.000000e+00 5.148775e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 163 203 + CB_GB_1_Protein_22 CE_GB_1_Protein_28 1 0.000000e+00 1.691975e-05 ; 0.400282 -1.691975e-05 0.000000e+00 9.567800e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 163 205 + CB_GB_1_Protein_22 NZ_GB_1_Protein_28 1 0.000000e+00 7.132633e-06 ; 0.372481 -7.132633e-06 0.000000e+00 1.211537e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 163 206 + CB_GB_1_Protein_22 CG1_GB_1_Protein_29 1 0.000000e+00 1.187657e-05 ; 0.388649 -1.187657e-05 0.000000e+00 5.806550e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 163 212 + CB_GB_1_Protein_22 CE_GB_1_Protein_31 1 0.000000e+00 1.582351e-05 ; 0.398054 -1.582351e-05 0.000000e+00 5.542300e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 163 232 + CB_GB_1_Protein_22 NZ_GB_1_Protein_31 1 0.000000e+00 6.553806e-06 ; 0.369863 -6.553806e-06 0.000000e+00 5.998125e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 163 233 CG_GB_1_Protein_22 O_GB_1_Protein_22 1 0.000000e+00 1.460927e-06 ; 0.326377 -1.460927e-06 7.064420e-01 6.453903e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 164 168 CG_GB_1_Protein_22 N_GB_1_Protein_23 1 0.000000e+00 1.370942e-06 ; 0.324652 -1.370942e-06 9.214745e-01 7.587967e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 164 169 CG_GB_1_Protein_22 CA_GB_1_Protein_23 1 0.000000e+00 1.079421e-05 ; 0.385566 -1.079421e-05 5.169449e-01 3.357174e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 164 170 CG_GB_1_Protein_22 CB_GB_1_Protein_23 1 0.000000e+00 1.384056e-05 ; 0.393637 -1.384056e-05 7.425181e-02 3.902383e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 164 171 CG_GB_1_Protein_22 C_GB_1_Protein_23 1 0.000000e+00 2.638979e-06 ; 0.342862 -2.638979e-06 3.263747e-01 9.456686e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 164 172 + CG_GB_1_Protein_22 O_GB_1_Protein_23 1 0.000000e+00 9.532723e-07 ; 0.314969 -9.532723e-07 0.000000e+00 6.451163e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 164 173 CG_GB_1_Protein_22 N_GB_1_Protein_24 1 4.065372e-04 5.020682e-07 ; 0.327550 8.229582e-02 4.695748e-01 3.178540e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 164 174 CG_GB_1_Protein_22 CA_GB_1_Protein_24 1 1.118095e-03 4.052091e-06 ; 0.391922 7.712913e-02 5.018937e-01 4.023062e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 164 175 CG_GB_1_Protein_22 CB_GB_1_Protein_24 1 7.423025e-04 1.618848e-06 ; 0.360112 8.509337e-02 4.952788e-01 3.059269e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 164 176 CG_GB_1_Protein_22 C_GB_1_Protein_24 1 2.183529e-03 8.955474e-06 ; 0.400087 1.330973e-01 3.175959e-01 4.078270e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 164 177 + CG_GB_1_Protein_22 O_GB_1_Protein_24 1 0.000000e+00 8.093565e-07 ; 0.310703 -8.093565e-07 0.000000e+00 7.188005e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 164 178 CG_GB_1_Protein_22 N_GB_1_Protein_25 1 9.187871e-04 1.159542e-06 ; 0.328734 1.820049e-01 4.341522e-01 1.125210e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 164 179 CG_GB_1_Protein_22 CA_GB_1_Protein_25 1 2.760428e-03 1.285471e-05 ; 0.408646 1.481941e-01 4.778954e-01 3.744542e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 164 180 CG_GB_1_Protein_22 CB_GB_1_Protein_25 1 1.284366e-03 2.957275e-06 ; 0.363385 1.394524e-01 8.305736e-01 8.663002e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 164 181 CG_GB_1_Protein_22 OG1_GB_1_Protein_25 1 4.286150e-04 2.931378e-07 ; 0.296825 1.566761e-01 6.668853e-01 3.958962e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 164 182 CG_GB_1_Protein_22 CG2_GB_1_Protein_25 1 2.118293e-03 1.262224e-05 ; 0.425786 8.887420e-02 1.253265e-01 6.840420e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 164 183 - CG_GB_1_Protein_22 C_GB_1_Protein_25 1 0.000000e+00 3.102764e-06 ; 0.347519 -3.102764e-06 1.029300e-04 7.558750e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 164 184 - CG_GB_1_Protein_22 N_GB_1_Protein_26 1 0.000000e+00 2.254352e-06 ; 0.338391 -2.254352e-06 1.019000e-05 4.833000e-05 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 164 186 + CG_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 8.769403e-07 ; 0.312786 -8.769403e-07 0.000000e+00 7.284600e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 164 185 + CG_GB_1_Protein_22 CA_GB_1_Protein_26 1 0.000000e+00 1.510339e-05 ; 0.396512 -1.510339e-05 0.000000e+00 1.532527e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 164 187 + CG_GB_1_Protein_22 CB_GB_1_Protein_26 1 0.000000e+00 5.897329e-06 ; 0.366624 -5.897329e-06 0.000000e+00 3.076692e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 164 188 + CG_GB_1_Protein_22 CD_GB_1_Protein_27 1 0.000000e+00 2.682330e-06 ; 0.343328 -2.682330e-06 0.000000e+00 5.863275e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 164 195 + CG_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 7.122113e-07 ; 0.307410 -7.122113e-07 0.000000e+00 7.482850e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 164 197 + CG_GB_1_Protein_22 CE_GB_1_Protein_28 1 0.000000e+00 6.556694e-06 ; 0.369877 -6.556694e-06 0.000000e+00 5.996950e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 164 205 + CG_GB_1_Protein_22 NZ_GB_1_Protein_28 1 0.000000e+00 2.858188e-06 ; 0.345150 -2.858188e-06 0.000000e+00 9.904875e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 164 206 + CG_GB_1_Protein_22 CZ_GB_1_Protein_30 1 0.000000e+00 2.817695e-06 ; 0.344740 -2.817695e-06 0.000000e+00 8.751900e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 164 224 OD1_GB_1_Protein_22 OD1_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 165 165 OD1_GB_1_Protein_22 OD2_GB_1_Protein_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 165 166 OD1_GB_1_Protein_22 C_GB_1_Protein_22 1 0.000000e+00 7.864839e-07 ; 0.309961 -7.864839e-07 6.468641e-01 5.116752e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 165 167 @@ -6788,14 +8652,19 @@ OD1_GB_1_Protein_22 CA_GB_1_Protein_25 1 7.908249e-04 1.056333e-06 ; 0.3318 OD1_GB_1_Protein_22 CB_GB_1_Protein_25 1 3.749425e-04 2.706189e-07 ; 0.299501 1.298707e-01 3.524903e-01 5.030372e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 165 181 OD1_GB_1_Protein_22 OG1_GB_1_Protein_25 1 9.471177e-05 1.583444e-08 ; 0.234711 1.416267e-01 3.359043e-01 3.262932e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 165 182 OD1_GB_1_Protein_22 CG2_GB_1_Protein_25 1 4.807416e-04 6.623031e-07 ; 0.333573 8.723817e-02 7.728001e-02 4.449960e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 165 183 -OD1_GB_1_Protein_22 C_GB_1_Protein_25 1 0.000000e+00 7.915442e-07 ; 0.310127 -7.915442e-07 1.125000e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 165 184 -OD1_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 185 -OD1_GB_1_Protein_22 O_GB_1_Protein_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 190 -OD1_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 165 196 -OD1_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 165 197 +OD1_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 2.906766e-06 ; 0.345635 -2.906766e-06 0.000000e+00 2.080782e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 165 185 +OD1_GB_1_Protein_22 CA_GB_1_Protein_26 1 0.000000e+00 3.495436e-06 ; 0.350988 -3.495436e-06 0.000000e+00 6.206175e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 165 187 +OD1_GB_1_Protein_22 CB_GB_1_Protein_26 1 0.000000e+00 1.462375e-06 ; 0.326404 -1.462375e-06 0.000000e+00 2.149232e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 165 188 +OD1_GB_1_Protein_22 O_GB_1_Protein_26 1 0.000000e+00 2.613725e-06 ; 0.342588 -2.613725e-06 0.000000e+00 8.227200e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 165 190 +OD1_GB_1_Protein_22 CB_GB_1_Protein_27 1 0.000000e+00 1.651091e-06 ; 0.329722 -1.651091e-06 0.000000e+00 5.015150e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 165 193 +OD1_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 2.156095e-06 ; 0.337136 -2.156095e-06 0.000000e+00 9.632400e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 165 196 +OD1_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 2.292535e-06 ; 0.338865 -2.292535e-06 0.000000e+00 1.642545e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 165 197 OD1_GB_1_Protein_22 O_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 199 +OD1_GB_1_Protein_22 CE_GB_1_Protein_28 1 0.000000e+00 1.685850e-06 ; 0.330295 -1.685850e-06 0.000000e+00 5.907775e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 165 205 +OD1_GB_1_Protein_22 NZ_GB_1_Protein_28 1 0.000000e+00 7.177141e-07 ; 0.307607 -7.177141e-07 0.000000e+00 8.001750e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 165 206 OD1_GB_1_Protein_22 O_GB_1_Protein_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 208 OD1_GB_1_Protein_22 O_GB_1_Protein_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 215 +OD1_GB_1_Protein_22 CZ_GB_1_Protein_30 1 0.000000e+00 7.179720e-07 ; 0.307616 -7.179720e-07 0.000000e+00 7.994775e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 165 224 OD1_GB_1_Protein_22 O_GB_1_Protein_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 226 OD1_GB_1_Protein_22 O_GB_1_Protein_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 235 OD1_GB_1_Protein_22 OE1_GB_1_Protein_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 241 @@ -6857,12 +8726,14 @@ OD2_GB_1_Protein_22 CA_GB_1_Protein_25 1 7.236575e-04 9.629935e-07 ; 0.3316 OD2_GB_1_Protein_22 CB_GB_1_Protein_25 1 3.813867e-04 2.778397e-07 ; 0.299966 1.308811e-01 3.535162e-01 4.880947e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 166 181 OD2_GB_1_Protein_22 OG1_GB_1_Protein_25 1 1.012596e-04 1.739317e-08 ; 0.235771 1.473785e-01 3.296493e-01 2.652822e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 166 182 OD2_GB_1_Protein_22 CG2_GB_1_Protein_25 1 4.646110e-04 6.045398e-07 ; 0.330412 8.926766e-02 7.069939e-02 3.809467e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 166 183 -OD2_GB_1_Protein_22 C_GB_1_Protein_25 1 0.000000e+00 7.076738e-07 ; 0.307246 -7.076738e-07 2.948250e-04 4.417200e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 166 184 -OD2_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 166 185 -OD2_GB_1_Protein_22 N_GB_1_Protein_26 1 0.000000e+00 6.268821e-07 ; 0.304158 -6.268821e-07 4.087500e-06 2.107550e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 166 186 -OD2_GB_1_Protein_22 O_GB_1_Protein_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 166 190 -OD2_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 166 196 -OD2_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 166 197 +OD2_GB_1_Protein_22 O_GB_1_Protein_25 1 0.000000e+00 2.856435e-06 ; 0.345132 -2.856435e-06 0.000000e+00 1.774245e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 166 185 +OD2_GB_1_Protein_22 CA_GB_1_Protein_26 1 0.000000e+00 3.778364e-06 ; 0.353272 -3.778364e-06 0.000000e+00 1.185337e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 166 187 +OD2_GB_1_Protein_22 CB_GB_1_Protein_26 1 0.000000e+00 1.432091e-06 ; 0.325835 -1.432091e-06 0.000000e+00 1.775065e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 166 188 +OD2_GB_1_Protein_22 O_GB_1_Protein_26 1 0.000000e+00 2.862069e-06 ; 0.345189 -2.862069e-06 0.000000e+00 1.806182e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 166 190 +OD2_GB_1_Protein_22 CA_GB_1_Protein_27 1 0.000000e+00 3.366164e-06 ; 0.349887 -3.366164e-06 0.000000e+00 4.617700e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 166 192 +OD2_GB_1_Protein_22 CD_GB_1_Protein_27 1 0.000000e+00 6.788989e-07 ; 0.306185 -6.788989e-07 0.000000e+00 5.103625e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 166 195 +OD2_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 2.131795e-06 ; 0.336818 -2.131795e-06 0.000000e+00 8.759000e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 166 196 +OD2_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 2.366973e-06 ; 0.339768 -2.366973e-06 0.000000e+00 2.197710e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 166 197 OD2_GB_1_Protein_22 O_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 166 199 OD2_GB_1_Protein_22 O_GB_1_Protein_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 166 208 OD2_GB_1_Protein_22 O_GB_1_Protein_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 166 215 @@ -6914,6 +8785,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_22 CA_GB_1_Protein_24 1 0.000000e+00 4.248640e-06 ; 0.356742 -4.248640e-06 9.999892e-01 7.461890e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 167 175 C_GB_1_Protein_22 CB_GB_1_Protein_24 1 0.000000e+00 7.635085e-06 ; 0.374600 -7.635085e-06 5.799667e-01 1.686294e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 167 176 C_GB_1_Protein_22 C_GB_1_Protein_24 1 1.921292e-03 9.235819e-06 ; 0.410816 9.991976e-02 9.496972e-01 3.611274e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 167 177 + C_GB_1_Protein_22 O_GB_1_Protein_24 1 0.000000e+00 6.012906e-07 ; 0.303103 -6.012906e-07 0.000000e+00 2.961842e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 167 178 C_GB_1_Protein_22 N_GB_1_Protein_25 1 9.044764e-04 1.347042e-06 ; 0.337933 1.518285e-01 9.996235e-01 6.954315e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 167 179 C_GB_1_Protein_22 CA_GB_1_Protein_25 1 2.767194e-03 1.298734e-05 ; 0.409179 1.474005e-01 9.996979e-01 8.039180e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 167 180 C_GB_1_Protein_22 CB_GB_1_Protein_25 1 1.985499e-03 7.113023e-06 ; 0.391169 1.385560e-01 9.990697e-01 1.073063e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 167 181 @@ -6942,12 +8814,11 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_22 N_GB_1_Protein_26 1 2.791415e-04 8.593002e-08 ; 0.259848 2.266960e-01 9.993729e-01 6.001100e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 168 186 O_GB_1_Protein_22 CA_GB_1_Protein_26 1 1.584695e-03 2.769633e-06 ; 0.347067 2.266781e-01 9.986755e-01 6.000425e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 168 187 O_GB_1_Protein_22 CB_GB_1_Protein_26 1 7.378248e-04 6.038592e-07 ; 0.305842 2.253776e-01 9.944143e-01 6.234550e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 168 188 - O_GB_1_Protein_22 C_GB_1_Protein_26 1 0.000000e+00 9.063962e-07 ; 0.313648 -9.063962e-07 2.185925e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 168 189 O_GB_1_Protein_22 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 168 190 - O_GB_1_Protein_22 N_GB_1_Protein_27 1 0.000000e+00 8.750608e-07 ; 0.312730 -8.750608e-07 8.150000e-07 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 168 191 - O_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 168 196 - O_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 168 197 + O_GB_1_Protein_22 OE1_GB_1_Protein_27 1 0.000000e+00 2.884313e-06 ; 0.345412 -2.884313e-06 0.000000e+00 1.937985e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 168 196 + O_GB_1_Protein_22 OE2_GB_1_Protein_27 1 0.000000e+00 2.678498e-06 ; 0.343287 -2.678498e-06 0.000000e+00 1.010007e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 168 197 O_GB_1_Protein_22 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 168 199 + O_GB_1_Protein_22 CE_GB_1_Protein_28 1 0.000000e+00 2.082171e-06 ; 0.336158 -2.082171e-06 0.000000e+00 5.897900e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 168 205 O_GB_1_Protein_22 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 168 208 O_GB_1_Protein_22 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 168 215 O_GB_1_Protein_22 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 168 226 @@ -6996,11 +8867,12 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_23 CA_GB_1_Protein_24 1 0.000000e+00 3.489871e-06 ; 0.350941 -3.489871e-06 9.999946e-01 9.999280e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 169 175 N_GB_1_Protein_23 CB_GB_1_Protein_24 1 0.000000e+00 3.425634e-06 ; 0.350398 -3.425634e-06 6.784344e-01 2.089127e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 169 176 N_GB_1_Protein_23 C_GB_1_Protein_24 1 0.000000e+00 1.739916e-06 ; 0.331165 -1.739916e-06 3.845452e-01 4.024914e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 169 177 + N_GB_1_Protein_23 O_GB_1_Protein_24 1 0.000000e+00 2.930261e-07 ; 0.285480 -2.930261e-07 0.000000e+00 1.797321e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 169 178 N_GB_1_Protein_23 N_GB_1_Protein_25 1 1.699121e-03 5.025823e-06 ; 0.378876 1.436089e-01 8.138124e-01 7.408822e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 169 179 N_GB_1_Protein_23 CA_GB_1_Protein_25 1 6.589050e-03 6.863003e-05 ; 0.467321 1.581508e-01 5.956791e-01 3.369662e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 169 180 N_GB_1_Protein_23 CB_GB_1_Protein_25 1 5.560411e-03 5.873491e-05 ; 0.468416 1.316005e-01 3.447680e-01 4.649420e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 169 181 - N_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 8.018199e-07 ; 0.310461 -8.018199e-07 3.658100e-04 1.836137e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 169 182 - N_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 3.621333e-06 ; 0.352024 -3.621333e-06 2.925725e-04 3.433132e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 169 183 + N_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 7.825210e-07 ; 0.309831 -7.825210e-07 3.658100e-04 1.836137e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 169 182 + N_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 3.461773e-06 ; 0.350705 -3.461773e-06 2.925725e-04 3.433132e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 169 183 N_GB_1_Protein_23 N_GB_1_Protein_26 1 2.197966e-03 8.448490e-06 ; 0.395785 1.429562e-01 4.920367e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 169 186 N_GB_1_Protein_23 CA_GB_1_Protein_26 1 8.404833e-03 9.208185e-05 ; 0.471275 1.917892e-01 2.431906e-01 1.975450e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 169 187 N_GB_1_Protein_23 CB_GB_1_Protein_26 1 4.213424e-03 2.284821e-05 ; 0.419150 1.942487e-01 5.432040e-01 9.431100e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 169 188 @@ -7013,24 +8885,33 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 3.690531e-06 ; 0.352580 -3.690531e-06 4.160077e-03 8.142443e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 170 182 CA_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 1.809475e-05 ; 0.402528 -1.809475e-05 2.837295e-03 1.181063e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 170 183 CA_GB_1_Protein_23 C_GB_1_Protein_25 1 5.093585e-03 6.096795e-05 ; 0.478277 1.063863e-01 9.020629e-01 2.775997e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 184 + CA_GB_1_Protein_23 O_GB_1_Protein_25 1 0.000000e+00 3.230884e-06 ; 0.348693 -3.230884e-06 0.000000e+00 3.651347e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 170 185 CA_GB_1_Protein_23 N_GB_1_Protein_26 1 2.072336e-03 7.315419e-06 ; 0.390208 1.467646e-01 9.999897e-01 8.210612e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 170 186 CA_GB_1_Protein_23 CA_GB_1_Protein_26 1 3.443493e-03 2.383119e-05 ; 0.436540 1.243921e-01 9.999848e-01 1.707265e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 170 187 CA_GB_1_Protein_23 CB_GB_1_Protein_26 1 1.342325e-03 3.303157e-06 ; 0.367433 1.363723e-01 9.999869e-01 1.153599e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 170 188 CA_GB_1_Protein_23 C_GB_1_Protein_26 1 1.135420e-02 1.448325e-04 ; 0.483376 2.225292e-01 7.242403e-01 4.984225e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 189 + CA_GB_1_Protein_23 O_GB_1_Protein_26 1 0.000000e+00 4.535254e-06 ; 0.358688 -4.535254e-06 0.000000e+00 9.277700e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 170 190 CA_GB_1_Protein_23 N_GB_1_Protein_27 1 7.336392e-03 5.764235e-05 ; 0.445872 2.334336e-01 9.500376e-01 1.052750e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 170 191 CA_GB_1_Protein_23 CA_GB_1_Protein_27 1 2.254253e-02 5.428829e-04 ; 0.537383 2.340126e-01 9.682076e-01 2.880850e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 170 192 CA_GB_1_Protein_23 CB_GB_1_Protein_27 1 1.523167e-02 2.580773e-04 ; 0.506797 2.247424e-01 9.159672e-01 5.863325e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 193 CA_GB_1_Protein_23 CG_GB_1_Protein_27 1 5.605336e-03 1.082295e-04 ; 0.517953 7.257678e-02 3.202410e-02 2.979297e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 194 - CA_GB_1_Protein_23 CD_GB_1_Protein_27 1 0.000000e+00 1.635820e-05 ; 0.399158 -1.635820e-05 1.909950e-04 1.339657e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 195 - CA_GB_1_Protein_23 OE1_GB_1_Protein_27 1 0.000000e+00 4.672277e-06 ; 0.359579 -4.672277e-06 5.607000e-05 1.121890e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 170 196 - CA_GB_1_Protein_23 CB_GB_1_Protein_45 1 0.000000e+00 4.126275e-05 ; 0.431151 -4.126275e-05 4.662500e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 341 + CA_GB_1_Protein_23 CD_GB_1_Protein_27 1 0.000000e+00 1.487508e-05 ; 0.396009 -1.487508e-05 1.909950e-04 1.339657e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 195 + CA_GB_1_Protein_23 OE1_GB_1_Protein_27 1 0.000000e+00 3.754310e-06 ; 0.353084 -3.754310e-06 5.607000e-05 1.121890e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 170 196 + CA_GB_1_Protein_23 OE2_GB_1_Protein_27 1 0.000000e+00 3.901907e-06 ; 0.354220 -3.901907e-06 0.000000e+00 1.572355e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 170 197 + CA_GB_1_Protein_23 CA_GB_1_Protein_28 1 0.000000e+00 6.785989e-05 ; 0.449401 -6.785989e-05 0.000000e+00 5.996175e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 170 201 + CA_GB_1_Protein_23 CG_GB_1_Protein_28 1 0.000000e+00 3.500994e-05 ; 0.425288 -3.500994e-05 0.000000e+00 9.908650e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 203 + CA_GB_1_Protein_23 CD_GB_1_Protein_28 1 0.000000e+00 3.749982e-05 ; 0.427729 -3.749982e-05 0.000000e+00 1.808752e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 204 + CA_GB_1_Protein_23 CE_GB_1_Protein_28 1 0.000000e+00 3.929738e-05 ; 0.429402 -3.929738e-05 0.000000e+00 2.792995e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 205 + CA_GB_1_Protein_23 NZ_GB_1_Protein_28 1 0.000000e+00 1.506775e-05 ; 0.396434 -1.506775e-05 0.000000e+00 1.506892e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 170 206 + CA_GB_1_Protein_23 CB_GB_1_Protein_29 1 0.000000e+00 6.878520e-05 ; 0.449909 -6.878520e-05 0.000000e+00 6.683600e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 170 211 + CA_GB_1_Protein_23 CG1_GB_1_Protein_29 1 0.000000e+00 2.529406e-05 ; 0.413922 -2.529406e-05 0.000000e+00 7.575650e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 170 212 + CA_GB_1_Protein_23 CE_GB_1_Protein_31 1 0.000000e+00 3.231477e-05 ; 0.422458 -3.231477e-05 0.000000e+00 5.165350e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 232 CA_GB_1_Protein_23 CD1_GB_1_Protein_45 1 5.605461e-03 7.842047e-05 ; 0.490874 1.001690e-01 1.213287e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 343 CA_GB_1_Protein_23 CD2_GB_1_Protein_45 1 4.644573e-03 6.579704e-05 ; 0.491900 8.196440e-02 6.687515e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 344 CA_GB_1_Protein_23 CE1_GB_1_Protein_45 1 9.187347e-03 1.047234e-04 ; 0.474397 2.015008e-01 3.341597e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 345 CA_GB_1_Protein_23 CE2_GB_1_Protein_45 1 8.726466e-03 1.015889e-04 ; 0.476067 1.874004e-01 2.106587e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 346 CA_GB_1_Protein_23 CZ_GB_1_Protein_45 1 8.510284e-03 8.224869e-05 ; 0.461527 2.201400e-01 6.149367e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 347 CA_GB_1_Protein_23 OH_GB_1_Protein_45 1 5.362659e-03 3.287138e-05 ; 0.427799 2.187169e-01 5.869573e-01 1.523400e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 170 348 - CA_GB_1_Protein_23 CG_GB_1_Protein_50 1 0.000000e+00 5.508693e-05 ; 0.441659 -5.508693e-05 1.650000e-06 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 170 382 CA_GB_1_Protein_23 CD1_GB_1_Protein_52 1 5.367110e-03 7.799103e-05 ; 0.493989 9.233714e-02 9.390055e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 399 CA_GB_1_Protein_23 CE1_GB_1_Protein_52 1 6.408009e-03 4.454830e-05 ; 0.436869 2.304385e-01 8.613478e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 401 CA_GB_1_Protein_23 CE2_GB_1_Protein_52 1 9.280778e-03 1.103723e-04 ; 0.477763 1.950961e-01 2.709813e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 170 402 @@ -7038,13 +8919,37 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_23 CA_GB_1_Protein_24 1 0.000000e+00 2.401682e-05 ; 0.412138 -2.401682e-05 1.000000e+00 9.999942e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 175 CB_GB_1_Protein_23 CB_GB_1_Protein_24 1 0.000000e+00 1.403669e-05 ; 0.394099 -1.403669e-05 4.949073e-01 2.768729e-01 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 171 176 CB_GB_1_Protein_23 C_GB_1_Protein_24 1 0.000000e+00 4.297966e-06 ; 0.357085 -4.297966e-06 1.229215e-03 4.748584e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 177 + CB_GB_1_Protein_23 O_GB_1_Protein_24 1 0.000000e+00 1.647443e-06 ; 0.329661 -1.647443e-06 0.000000e+00 2.217696e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 171 178 + CB_GB_1_Protein_23 N_GB_1_Protein_25 1 0.000000e+00 2.806549e-06 ; 0.344626 -2.806549e-06 0.000000e+00 1.377241e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 171 179 + CB_GB_1_Protein_23 CA_GB_1_Protein_25 1 0.000000e+00 2.255517e-05 ; 0.409987 -2.255517e-05 0.000000e+00 1.452206e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 180 + CB_GB_1_Protein_23 CB_GB_1_Protein_25 1 0.000000e+00 2.707442e-05 ; 0.416275 -2.707442e-05 0.000000e+00 1.261941e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 181 + CB_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 4.783214e-06 ; 0.360283 -4.783214e-06 0.000000e+00 6.627260e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 171 182 + CB_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 1.860764e-05 ; 0.403467 -1.860764e-05 0.000000e+00 6.892335e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 171 183 + CB_GB_1_Protein_23 C_GB_1_Protein_25 1 0.000000e+00 3.027327e-06 ; 0.346807 -3.027327e-06 0.000000e+00 2.142213e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 184 + CB_GB_1_Protein_23 O_GB_1_Protein_25 1 0.000000e+00 1.819520e-06 ; 0.332402 -1.819520e-06 0.000000e+00 3.340974e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 171 185 + CB_GB_1_Protein_23 N_GB_1_Protein_26 1 0.000000e+00 1.443787e-06 ; 0.326056 -1.443787e-06 0.000000e+00 6.767270e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 171 186 CB_GB_1_Protein_23 CA_GB_1_Protein_26 1 0.000000e+00 1.004931e-04 ; 0.464349 -1.004931e-04 1.395590e-01 1.475732e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 187 CB_GB_1_Protein_23 CB_GB_1_Protein_26 1 4.349272e-03 3.967783e-05 ; 0.457111 1.191860e-01 5.725693e-01 1.159091e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 171 188 - CB_GB_1_Protein_23 CA_GB_1_Protein_27 1 0.000000e+00 2.890124e-05 ; 0.418546 -2.890124e-05 3.338025e-04 1.777783e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 192 + CB_GB_1_Protein_23 C_GB_1_Protein_26 1 0.000000e+00 5.184392e-06 ; 0.362709 -5.184392e-06 0.000000e+00 9.645350e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 189 + CB_GB_1_Protein_23 O_GB_1_Protein_26 1 0.000000e+00 1.742631e-06 ; 0.331208 -1.742631e-06 0.000000e+00 1.550165e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 171 190 + CB_GB_1_Protein_23 CA_GB_1_Protein_27 1 0.000000e+00 2.792736e-05 ; 0.417352 -2.792736e-05 3.338025e-04 1.777783e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 192 CB_GB_1_Protein_23 CB_GB_1_Protein_27 1 0.000000e+00 1.888394e-04 ; 0.489412 -1.888394e-04 8.633210e-03 1.801870e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 193 CB_GB_1_Protein_23 CG_GB_1_Protein_27 1 0.000000e+00 1.132143e-05 ; 0.387102 -1.132143e-05 1.411622e-03 4.525820e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 194 - CB_GB_1_Protein_23 CD_GB_1_Protein_27 1 0.000000e+00 6.426265e-06 ; 0.369258 -6.426265e-06 1.894150e-04 3.011277e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 195 - CB_GB_1_Protein_23 OE1_GB_1_Protein_27 1 0.000000e+00 1.509977e-06 ; 0.327276 -1.509977e-06 1.895675e-04 1.202605e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 171 196 + CB_GB_1_Protein_23 CD_GB_1_Protein_27 1 0.000000e+00 5.884120e-06 ; 0.366556 -5.884120e-06 1.894150e-04 3.011277e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 195 + CB_GB_1_Protein_23 OE1_GB_1_Protein_27 1 0.000000e+00 1.370446e-06 ; 0.324642 -1.370446e-06 1.895675e-04 1.202605e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 171 196 + CB_GB_1_Protein_23 OE2_GB_1_Protein_27 1 0.000000e+00 1.459272e-06 ; 0.326346 -1.459272e-06 0.000000e+00 2.107532e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 171 197 + CB_GB_1_Protein_23 C_GB_1_Protein_27 1 0.000000e+00 5.048959e-06 ; 0.361910 -5.048959e-06 0.000000e+00 7.737850e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 198 + CB_GB_1_Protein_23 O_GB_1_Protein_27 1 0.000000e+00 1.613298e-06 ; 0.329086 -1.613298e-06 0.000000e+00 8.002100e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 171 199 + CB_GB_1_Protein_23 CA_GB_1_Protein_28 1 0.000000e+00 2.523831e-05 ; 0.413846 -2.523831e-05 0.000000e+00 7.440075e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 201 + CB_GB_1_Protein_23 CG_GB_1_Protein_28 1 0.000000e+00 1.385105e-05 ; 0.393662 -1.385105e-05 0.000000e+00 2.169232e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 203 + CB_GB_1_Protein_23 CD_GB_1_Protein_28 1 0.000000e+00 1.375407e-05 ; 0.393432 -1.375407e-05 0.000000e+00 2.033260e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 204 + CB_GB_1_Protein_23 CE_GB_1_Protein_28 1 0.000000e+00 1.448842e-05 ; 0.395141 -1.448842e-05 0.000000e+00 3.319517e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 205 + CB_GB_1_Protein_23 NZ_GB_1_Protein_28 1 0.000000e+00 5.849578e-06 ; 0.366376 -5.849578e-06 0.000000e+00 2.859340e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 171 206 + CB_GB_1_Protein_23 CB_GB_1_Protein_29 1 0.000000e+00 2.615141e-05 ; 0.415073 -2.615141e-05 0.000000e+00 1.000077e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 211 + CB_GB_1_Protein_23 CG1_GB_1_Protein_29 1 0.000000e+00 9.264422e-06 ; 0.380687 -9.264422e-06 0.000000e+00 8.324525e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 171 212 + CB_GB_1_Protein_23 CG2_GB_1_Protein_29 1 0.000000e+00 9.231524e-06 ; 0.380574 -9.231524e-06 0.000000e+00 8.083100e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 171 213 + CB_GB_1_Protein_23 CZ_GB_1_Protein_30 1 0.000000e+00 5.068879e-06 ; 0.362028 -5.068879e-06 0.000000e+00 7.992750e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 224 + CB_GB_1_Protein_23 NE2_GB_1_Protein_32 1 0.000000e+00 4.890154e-06 ; 0.360947 -4.890154e-06 0.000000e+00 5.998125e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 171 242 CB_GB_1_Protein_23 CG_GB_1_Protein_45 1 4.314577e-03 3.076821e-05 ; 0.438727 1.512566e-01 6.455820e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 342 CB_GB_1_Protein_23 CD1_GB_1_Protein_45 1 4.526905e-03 2.808440e-05 ; 0.428658 1.824222e-01 1.789926e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 343 CB_GB_1_Protein_23 CD2_GB_1_Protein_45 1 4.415803e-03 2.481385e-05 ; 0.421645 1.964560e-01 2.833116e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 344 @@ -7052,16 +8957,10 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_23 CE2_GB_1_Protein_45 1 2.155258e-03 5.084786e-06 ; 0.364862 2.283841e-01 8.053486e-01 1.792100e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 346 CB_GB_1_Protein_23 CZ_GB_1_Protein_45 1 1.632102e-03 2.861682e-06 ; 0.347253 2.327091e-01 9.277806e-01 1.441250e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 347 CB_GB_1_Protein_23 OH_GB_1_Protein_45 1 9.702479e-04 1.013004e-06 ; 0.318509 2.323242e-01 9.161672e-01 2.000850e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 171 348 - CB_GB_1_Protein_23 CA_GB_1_Protein_47 1 0.000000e+00 4.593459e-05 ; 0.435022 -4.593459e-05 3.450000e-07 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 360 - CB_GB_1_Protein_23 CB_GB_1_Protein_47 1 0.000000e+00 1.923734e-05 ; 0.404587 -1.923734e-05 2.650000e-06 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 361 CB_GB_1_Protein_23 OD1_GB_1_Protein_47 1 1.007339e-03 3.262012e-06 ; 0.384638 7.776893e-02 5.829675e-03 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 171 363 CB_GB_1_Protein_23 OD2_GB_1_Protein_47 1 9.893541e-04 3.428975e-06 ; 0.389017 7.136400e-02 4.727442e-03 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 171 364 - CB_GB_1_Protein_23 CA_GB_1_Protein_50 1 0.000000e+00 3.346840e-05 ; 0.423695 -3.346840e-05 1.957000e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 171 380 - CB_GB_1_Protein_23 CB_GB_1_Protein_50 1 0.000000e+00 2.090168e-05 ; 0.407394 -2.090168e-05 8.725000e-07 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 381 - CB_GB_1_Protein_23 CG_GB_1_Protein_50 1 0.000000e+00 1.282932e-05 ; 0.391156 -1.282932e-05 1.909325e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 382 CB_GB_1_Protein_23 CD_GB_1_Protein_50 1 5.085366e-03 6.690062e-05 ; 0.485868 9.663943e-02 1.080952e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 171 383 CB_GB_1_Protein_23 NZ_GB_1_Protein_50 1 2.030695e-03 1.343635e-05 ; 0.433284 7.672696e-02 5.634265e-03 0.000000e+00 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 171 385 - CB_GB_1_Protein_23 CD2_GB_1_Protein_52 1 0.000000e+00 8.259751e-06 ; 0.377063 -8.259751e-06 1.457500e-06 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 400 CB_GB_1_Protein_23 CE1_GB_1_Protein_52 1 3.868514e-03 1.723286e-05 ; 0.405635 2.171056e-01 5.568126e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 401 CB_GB_1_Protein_23 CE2_GB_1_Protein_52 1 5.237092e-03 3.616955e-05 ; 0.436391 1.895734e-01 2.261819e-01 2.924250e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 402 CB_GB_1_Protein_23 CZ_GB_1_Protein_52 1 2.650786e-03 7.591352e-06 ; 0.376840 2.314037e-01 8.889836e-01 2.000350e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 171 403 @@ -7069,18 +8968,21 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_23 N_GB_1_Protein_25 1 0.000000e+00 1.007824e-06 ; 0.316433 -1.007824e-06 9.999980e-01 9.250145e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 172 179 C_GB_1_Protein_23 CA_GB_1_Protein_25 1 0.000000e+00 4.682806e-06 ; 0.359646 -4.682806e-06 1.000000e+00 7.481169e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 172 180 C_GB_1_Protein_23 CB_GB_1_Protein_25 1 0.000000e+00 2.122083e-05 ; 0.407909 -2.122083e-05 9.389740e-01 2.781828e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 172 181 - C_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 9.995210e-07 ; 0.316215 -9.995210e-07 3.481675e-04 5.915852e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 172 182 + C_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 9.589278e-07 ; 0.315124 -9.589278e-07 3.481675e-04 5.915852e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 172 182 C_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 4.571382e-06 ; 0.358925 -4.571382e-06 4.634275e-04 1.219686e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 172 183 C_GB_1_Protein_23 C_GB_1_Protein_25 1 1.641872e-03 7.242444e-06 ; 0.404971 9.305361e-02 9.837333e-01 4.683010e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 184 + C_GB_1_Protein_23 O_GB_1_Protein_25 1 0.000000e+00 7.463623e-07 ; 0.308612 -7.463623e-07 0.000000e+00 3.607445e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 172 185 C_GB_1_Protein_23 N_GB_1_Protein_26 1 7.284647e-04 9.949786e-07 ; 0.333095 1.333347e-01 9.999940e-01 1.274161e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 172 186 C_GB_1_Protein_23 CA_GB_1_Protein_26 1 1.973168e-03 7.479417e-06 ; 0.394867 1.301369e-01 9.999921e-01 1.414710e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 172 187 C_GB_1_Protein_23 CB_GB_1_Protein_26 1 1.405401e-03 3.433942e-06 ; 0.366999 1.437962e-01 9.995312e-01 9.043967e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 172 188 C_GB_1_Protein_23 C_GB_1_Protein_26 1 5.055209e-03 2.781570e-05 ; 0.420170 2.296827e-01 8.403054e-01 3.739750e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 189 + C_GB_1_Protein_23 O_GB_1_Protein_26 1 0.000000e+00 9.101089e-07 ; 0.313755 -9.101089e-07 0.000000e+00 9.916375e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 172 190 C_GB_1_Protein_23 N_GB_1_Protein_27 1 1.911990e-03 3.890157e-06 ; 0.355970 2.349330e-01 9.978089e-01 1.442575e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 172 191 C_GB_1_Protein_23 CA_GB_1_Protein_27 1 6.471151e-03 4.456999e-05 ; 0.436191 2.348878e-01 9.963364e-01 1.771325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 172 192 C_GB_1_Protein_23 CB_GB_1_Protein_27 1 3.436564e-03 1.257264e-05 ; 0.392540 2.348348e-01 9.946076e-01 3.800800e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 172 193 C_GB_1_Protein_23 CG_GB_1_Protein_27 1 2.461180e-03 1.185607e-05 ; 0.410960 1.277280e-01 6.950933e-02 1.064010e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 172 194 C_GB_1_Protein_23 CD_GB_1_Protein_27 1 2.142468e-03 1.215400e-05 ; 0.422313 9.441683e-02 1.005129e-02 3.042625e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 195 + C_GB_1_Protein_23 CE_GB_1_Protein_28 1 0.000000e+00 6.434237e-06 ; 0.369296 -6.434237e-06 0.000000e+00 5.168525e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 172 205 C_GB_1_Protein_23 CE1_GB_1_Protein_52 1 3.817741e-03 1.893601e-05 ; 0.412965 1.924263e-01 2.483133e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 401 C_GB_1_Protein_23 CE2_GB_1_Protein_52 1 3.555439e-03 2.206056e-05 ; 0.428667 1.432550e-01 4.968718e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 402 C_GB_1_Protein_23 CZ_GB_1_Protein_52 1 2.993150e-03 9.739795e-06 ; 0.384949 2.299573e-01 8.478906e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 172 403 @@ -7091,6 +8993,8 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_23 N_GB_1_Protein_25 1 0.000000e+00 1.516478e-06 ; 0.327393 -1.516478e-06 9.989683e-01 5.968205e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 173 179 O_GB_1_Protein_23 CA_GB_1_Protein_25 1 0.000000e+00 5.027511e-06 ; 0.361781 -5.027511e-06 9.919233e-01 4.562656e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 173 180 O_GB_1_Protein_23 CB_GB_1_Protein_25 1 0.000000e+00 3.766003e-05 ; 0.427881 -3.766003e-05 7.119571e-02 2.245466e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 173 181 + O_GB_1_Protein_23 OG1_GB_1_Protein_25 1 0.000000e+00 1.241727e-06 ; 0.321985 -1.241727e-06 0.000000e+00 6.838010e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 173 182 + O_GB_1_Protein_23 CG2_GB_1_Protein_25 1 0.000000e+00 3.815307e-06 ; 0.353558 -3.815307e-06 0.000000e+00 1.413693e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 173 183 O_GB_1_Protein_23 C_GB_1_Protein_25 1 8.866284e-04 1.976646e-06 ; 0.361436 9.942473e-02 8.311679e-01 3.212172e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 173 184 O_GB_1_Protein_23 O_GB_1_Protein_25 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.022630e-01 8.442374e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 173 185 O_GB_1_Protein_23 N_GB_1_Protein_26 1 2.670197e-04 1.312118e-07 ; 0.280913 1.358482e-01 9.961210e-01 1.169019e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 173 186 @@ -7105,7 +9009,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_23 CD_GB_1_Protein_27 1 1.136481e-03 2.722432e-06 ; 0.365791 1.186062e-01 3.878082e-02 8.001025e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 173 195 O_GB_1_Protein_23 OE1_GB_1_Protein_27 1 1.950424e-03 6.478828e-06 ; 0.386273 1.467917e-01 2.682479e-01 2.200545e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 173 196 O_GB_1_Protein_23 OE2_GB_1_Protein_27 1 2.534428e-03 8.881252e-06 ; 0.389732 1.808114e-01 2.551793e-01 6.876975e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 173 197 - O_GB_1_Protein_23 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 199 + O_GB_1_Protein_23 O_GB_1_Protein_27 1 0.000000e+00 3.105684e-06 ; 0.347547 -3.105684e-06 0.000000e+00 5.999850e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 173 199 O_GB_1_Protein_23 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 208 O_GB_1_Protein_23 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 215 O_GB_1_Protein_23 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 226 @@ -7159,9 +9063,11 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_24 OG1_GB_1_Protein_25 1 0.000000e+00 4.796411e-07 ; 0.297447 -4.796411e-07 6.605500e-04 4.697816e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 174 182 N_GB_1_Protein_24 CG2_GB_1_Protein_25 1 0.000000e+00 1.878913e-06 ; 0.333293 -1.878913e-06 1.799825e-03 1.060783e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 174 183 N_GB_1_Protein_24 C_GB_1_Protein_25 1 1.496970e-03 7.003311e-06 ; 0.408961 7.999503e-02 6.023631e-01 4.396196e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 174 184 + N_GB_1_Protein_24 O_GB_1_Protein_25 1 0.000000e+00 2.829902e-07 ; 0.284652 -2.829902e-07 0.000000e+00 1.808893e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 174 185 N_GB_1_Protein_24 N_GB_1_Protein_26 1 1.481776e-03 3.996507e-06 ; 0.373092 1.373487e-01 9.128276e-01 1.019940e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 174 186 N_GB_1_Protein_24 CA_GB_1_Protein_26 1 5.861466e-03 5.515006e-05 ; 0.459469 1.557423e-01 8.409177e-01 5.147005e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 174 187 N_GB_1_Protein_24 CB_GB_1_Protein_26 1 3.558258e-03 2.397477e-05 ; 0.434596 1.320263e-01 1.135012e-01 1.509457e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 174 188 + N_GB_1_Protein_24 O_GB_1_Protein_26 1 0.000000e+00 4.894139e-07 ; 0.297947 -4.894139e-07 0.000000e+00 5.326375e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 174 190 N_GB_1_Protein_24 N_GB_1_Protein_27 1 2.514553e-03 9.517775e-06 ; 0.394771 1.660834e-01 1.048698e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 174 191 N_GB_1_Protein_24 CA_GB_1_Protein_27 1 8.815684e-03 9.583181e-05 ; 0.470662 2.027414e-01 3.480036e-01 2.188900e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 174 192 N_GB_1_Protein_24 CB_GB_1_Protein_27 1 5.025374e-03 2.778549e-05 ; 0.420509 2.272264e-01 7.754113e-01 2.432375e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 174 193 @@ -7175,6 +9081,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_24 CA_GB_1_Protein_26 1 0.000000e+00 2.826086e-05 ; 0.417765 -2.826086e-05 1.000000e+00 5.963712e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 175 187 CA_GB_1_Protein_24 CB_GB_1_Protein_26 1 0.000000e+00 4.124533e-05 ; 0.431136 -4.124533e-05 7.291123e-01 1.832749e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 175 188 CA_GB_1_Protein_24 C_GB_1_Protein_26 1 4.092423e-03 5.008688e-05 ; 0.480055 8.359437e-02 7.927447e-01 5.142840e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 175 189 + CA_GB_1_Protein_24 O_GB_1_Protein_26 1 0.000000e+00 3.440516e-06 ; 0.350525 -3.440516e-06 0.000000e+00 5.986883e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 175 190 CA_GB_1_Protein_24 N_GB_1_Protein_27 1 2.300069e-03 8.834504e-06 ; 0.395737 1.497061e-01 9.988121e-01 7.448395e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 175 191 CA_GB_1_Protein_24 CA_GB_1_Protein_27 1 3.793757e-03 2.901509e-05 ; 0.443873 1.240095e-01 9.999947e-01 1.728789e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 175 192 CA_GB_1_Protein_24 CB_GB_1_Protein_27 1 1.364961e-03 3.499034e-06 ; 0.369946 1.331167e-01 9.999901e-01 1.283279e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 175 193 @@ -7183,6 +9090,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_24 OE1_GB_1_Protein_27 1 1.315939e-03 2.957738e-06 ; 0.361927 1.463700e-01 3.102580e-01 2.580540e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 175 196 CA_GB_1_Protein_24 OE2_GB_1_Protein_27 1 1.313286e-03 3.026712e-06 ; 0.363442 1.424583e-01 2.898770e-01 2.740240e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 175 197 CA_GB_1_Protein_24 C_GB_1_Protein_27 1 8.290187e-03 1.111357e-04 ; 0.487396 1.546020e-01 3.961313e-01 2.516777e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 175 198 + CA_GB_1_Protein_24 O_GB_1_Protein_27 1 0.000000e+00 5.187763e-06 ; 0.362728 -5.187763e-06 0.000000e+00 3.105075e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 175 199 CA_GB_1_Protein_24 N_GB_1_Protein_28 1 7.875311e-03 7.127600e-05 ; 0.456505 2.175365e-01 5.647190e-01 1.514825e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 175 200 CA_GB_1_Protein_24 CA_GB_1_Protein_28 1 1.954852e-02 5.432640e-04 ; 0.550363 1.758558e-01 5.820558e-01 1.844760e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 175 201 CA_GB_1_Protein_24 CB_GB_1_Protein_28 1 1.418938e-02 2.735659e-04 ; 0.517825 1.839946e-01 4.586381e-01 1.113750e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 175 202 @@ -7190,23 +9098,45 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_24 CD_GB_1_Protein_28 1 8.973969e-03 1.458368e-04 ; 0.503285 1.380518e-01 2.266046e-01 2.474360e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 175 204 CA_GB_1_Protein_24 CE_GB_1_Protein_28 1 6.238988e-03 7.471048e-05 ; 0.478312 1.302527e-01 2.915511e-01 4.109025e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 175 205 CA_GB_1_Protein_24 NZ_GB_1_Protein_28 1 1.949565e-03 7.742911e-06 ; 0.397949 1.227188e-01 1.735059e-01 3.128960e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 175 206 + CA_GB_1_Protein_24 CB_GB_1_Protein_29 1 0.000000e+00 7.327441e-05 ; 0.452286 -7.327441e-05 0.000000e+00 1.131612e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 175 211 + CA_GB_1_Protein_24 CG1_GB_1_Protein_29 1 0.000000e+00 2.807904e-05 ; 0.417540 -2.807904e-05 0.000000e+00 1.867312e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 175 212 + CA_GB_1_Protein_24 CG2_GB_1_Protein_29 1 0.000000e+00 2.761805e-05 ; 0.416965 -2.761805e-05 0.000000e+00 1.608287e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 175 213 CA_GB_1_Protein_24 CZ_GB_1_Protein_52 1 7.986085e-03 1.072317e-04 ; 0.487527 1.486910e-01 5.935981e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 175 403 CB_GB_1_Protein_24 CA_GB_1_Protein_25 1 0.000000e+00 2.264298e-05 ; 0.410120 -2.264298e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 180 CB_GB_1_Protein_24 CB_GB_1_Protein_25 1 0.000000e+00 2.192849e-05 ; 0.409026 -2.192849e-05 9.962673e-01 7.846340e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 181 CB_GB_1_Protein_24 OG1_GB_1_Protein_25 1 0.000000e+00 6.063117e-06 ; 0.367472 -6.063117e-06 1.320352e-01 4.842487e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 176 182 CB_GB_1_Protein_24 CG2_GB_1_Protein_25 1 0.000000e+00 1.326602e-05 ; 0.392249 -1.326602e-05 5.087552e-02 1.171691e-01 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 176 183 CB_GB_1_Protein_24 C_GB_1_Protein_25 1 0.000000e+00 6.655695e-05 ; 0.448676 -6.655695e-05 5.192392e-03 5.901741e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 184 + CB_GB_1_Protein_24 O_GB_1_Protein_25 1 0.000000e+00 1.606108e-06 ; 0.328964 -1.606108e-06 0.000000e+00 2.567824e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 176 185 + CB_GB_1_Protein_24 N_GB_1_Protein_26 1 0.000000e+00 3.296466e-06 ; 0.349278 -3.296466e-06 0.000000e+00 1.740179e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 176 186 + CB_GB_1_Protein_24 CA_GB_1_Protein_26 1 0.000000e+00 2.547701e-05 ; 0.414170 -2.547701e-05 0.000000e+00 2.035273e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 187 + CB_GB_1_Protein_24 CB_GB_1_Protein_26 1 0.000000e+00 1.008833e-05 ; 0.383400 -1.008833e-05 0.000000e+00 1.074896e-01 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 176 188 + CB_GB_1_Protein_24 C_GB_1_Protein_26 1 0.000000e+00 3.695450e-06 ; 0.352619 -3.695450e-06 0.000000e+00 3.984678e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 189 + CB_GB_1_Protein_24 O_GB_1_Protein_26 1 0.000000e+00 2.363568e-06 ; 0.339727 -2.363568e-06 0.000000e+00 5.268472e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 176 190 + CB_GB_1_Protein_24 N_GB_1_Protein_27 1 0.000000e+00 1.978549e-06 ; 0.334731 -1.978549e-06 0.000000e+00 6.142040e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 176 191 CB_GB_1_Protein_24 CA_GB_1_Protein_27 1 0.000000e+00 1.220251e-04 ; 0.471923 -1.220251e-04 5.445164e-02 1.967130e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 192 CB_GB_1_Protein_24 CB_GB_1_Protein_27 1 4.464580e-03 4.498222e-05 ; 0.464740 1.107797e-01 5.327205e-01 1.419866e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 193 CB_GB_1_Protein_24 CG_GB_1_Protein_27 1 0.000000e+00 4.204824e-05 ; 0.431830 -4.204824e-05 5.900593e-02 1.580002e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 194 CB_GB_1_Protein_24 CD_GB_1_Protein_27 1 0.000000e+00 1.960363e-05 ; 0.405224 -1.960363e-05 5.102171e-02 7.466402e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 195 CB_GB_1_Protein_24 OE1_GB_1_Protein_27 1 0.000000e+00 7.740804e-06 ; 0.375030 -7.740804e-06 4.431866e-02 4.598597e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 176 196 CB_GB_1_Protein_24 OE2_GB_1_Protein_27 1 6.667151e-04 1.463721e-06 ; 0.360512 7.592104e-02 4.141852e-02 3.453880e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 176 197 - CB_GB_1_Protein_24 CB_GB_1_Protein_28 1 0.000000e+00 1.496507e-05 ; 0.396208 -1.496507e-05 1.583800e-04 1.579257e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 202 + CB_GB_1_Protein_24 C_GB_1_Protein_27 1 0.000000e+00 5.636863e-06 ; 0.365247 -5.636863e-06 0.000000e+00 2.013895e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 198 + CB_GB_1_Protein_24 O_GB_1_Protein_27 1 0.000000e+00 1.859253e-06 ; 0.333000 -1.859253e-06 0.000000e+00 2.814027e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 176 199 + CB_GB_1_Protein_24 CA_GB_1_Protein_28 1 0.000000e+00 2.879360e-05 ; 0.418416 -2.879360e-05 0.000000e+00 2.353660e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 201 + CB_GB_1_Protein_24 CB_GB_1_Protein_28 1 0.000000e+00 1.337552e-05 ; 0.392518 -1.337552e-05 1.583800e-04 1.579257e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 202 CB_GB_1_Protein_24 CG_GB_1_Protein_28 1 0.000000e+00 1.502347e-04 ; 0.480173 -1.502347e-04 2.519455e-02 4.339150e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 203 CB_GB_1_Protein_24 CD_GB_1_Protein_28 1 0.000000e+00 4.470139e-05 ; 0.434037 -4.470139e-05 4.724067e-02 4.883310e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 204 CB_GB_1_Protein_24 CE_GB_1_Protein_28 1 2.375603e-03 1.453841e-05 ; 0.427685 9.704446e-02 1.637378e-01 6.840442e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 176 205 CB_GB_1_Protein_24 NZ_GB_1_Protein_28 1 9.545899e-04 2.226010e-06 ; 0.364154 1.023403e-01 1.742511e-01 6.121440e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 176 206 + CB_GB_1_Protein_24 CA_GB_1_Protein_29 1 0.000000e+00 2.458903e-05 ; 0.412948 -2.458903e-05 0.000000e+00 6.028850e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 210 + CB_GB_1_Protein_24 CB_GB_1_Protein_29 1 0.000000e+00 2.742509e-05 ; 0.416721 -2.742509e-05 0.000000e+00 1.510837e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 176 211 + CB_GB_1_Protein_24 CG1_GB_1_Protein_29 1 0.000000e+00 9.994236e-06 ; 0.383100 -9.994236e-06 0.000000e+00 1.599200e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 176 212 + CB_GB_1_Protein_24 CG2_GB_1_Protein_29 1 0.000000e+00 9.847633e-06 ; 0.382629 -9.847633e-06 0.000000e+00 1.402637e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 176 213 + CB_GB_1_Protein_24 CE1_GB_1_Protein_30 1 0.000000e+00 4.892352e-06 ; 0.360961 -4.892352e-06 0.000000e+00 5.997375e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 222 + CB_GB_1_Protein_24 CE2_GB_1_Protein_30 1 0.000000e+00 5.255201e-06 ; 0.363119 -5.255201e-06 0.000000e+00 1.082312e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 223 + CB_GB_1_Protein_24 CZ_GB_1_Protein_30 1 0.000000e+00 5.221238e-06 ; 0.362923 -5.221238e-06 0.000000e+00 1.024127e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 176 224 + CB_GB_1_Protein_24 OE1_GB_1_Protein_32 1 0.000000e+00 1.541644e-06 ; 0.327843 -1.541644e-06 0.000000e+00 5.547550e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 176 241 + CB_GB_1_Protein_24 NE2_GB_1_Protein_32 1 0.000000e+00 4.756310e-06 ; 0.360113 -4.756310e-06 0.000000e+00 4.823875e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 176 242 C_GB_1_Protein_24 OG1_GB_1_Protein_25 1 0.000000e+00 5.262261e-06 ; 0.363160 -5.262261e-06 9.949069e-01 8.506904e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 177 182 C_GB_1_Protein_24 CG2_GB_1_Protein_25 1 0.000000e+00 2.874264e-05 ; 0.418354 -2.874264e-05 9.882203e-01 9.896575e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 177 183 C_GB_1_Protein_24 O_GB_1_Protein_25 1 0.000000e+00 7.360007e-06 ; 0.373456 -7.360007e-06 9.990855e-01 9.191299e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 177 185 @@ -7214,6 +9144,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_24 CA_GB_1_Protein_26 1 0.000000e+00 6.965403e-06 ; 0.371745 -6.965403e-06 9.999863e-01 9.344132e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 177 187 C_GB_1_Protein_24 CB_GB_1_Protein_26 1 0.000000e+00 1.168365e-05 ; 0.388119 -1.168365e-05 2.716223e-01 2.857349e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 177 188 C_GB_1_Protein_24 C_GB_1_Protein_26 1 1.426772e-03 6.676034e-06 ; 0.408972 7.623081e-02 8.843544e-01 7.300238e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 177 189 + C_GB_1_Protein_24 O_GB_1_Protein_26 1 0.000000e+00 6.972850e-07 ; 0.306867 -6.972850e-07 0.000000e+00 5.992868e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 177 190 C_GB_1_Protein_24 N_GB_1_Protein_27 1 8.187746e-04 1.245010e-06 ; 0.339105 1.346157e-01 9.975903e-01 1.218921e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 177 191 C_GB_1_Protein_24 CA_GB_1_Protein_27 1 2.267995e-03 9.632556e-06 ; 0.402423 1.335005e-01 9.994323e-01 1.266558e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 177 192 C_GB_1_Protein_24 CB_GB_1_Protein_27 1 1.414540e-03 3.481874e-06 ; 0.367451 1.436671e-01 9.959983e-01 9.050143e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 177 193 @@ -7222,6 +9153,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_24 OE1_GB_1_Protein_27 1 8.468473e-04 1.996166e-06 ; 0.364809 8.981595e-02 1.037279e-02 5.489750e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 177 196 C_GB_1_Protein_24 OE2_GB_1_Protein_27 1 8.411345e-04 2.439801e-06 ; 0.377643 7.249640e-02 9.495810e-03 8.857500e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 177 197 C_GB_1_Protein_24 C_GB_1_Protein_27 1 4.083879e-03 2.384861e-05 ; 0.424357 1.748327e-01 4.651791e-01 1.524525e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 177 198 + C_GB_1_Protein_24 O_GB_1_Protein_27 1 0.000000e+00 1.003474e-06 ; 0.316319 -1.003474e-06 0.000000e+00 2.362630e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 177 199 C_GB_1_Protein_24 N_GB_1_Protein_28 1 2.354567e-03 6.032892e-06 ; 0.369915 2.297400e-01 8.418835e-01 4.202500e-06 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 177 200 C_GB_1_Protein_24 CA_GB_1_Protein_28 1 7.622860e-03 6.699525e-05 ; 0.454277 2.168362e-01 8.171666e-01 6.775275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 177 201 C_GB_1_Protein_24 CB_GB_1_Protein_28 1 4.041401e-03 1.954775e-05 ; 0.411239 2.088850e-01 8.237239e-01 8.859125e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 177 202 @@ -7229,6 +9161,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_24 CD_GB_1_Protein_28 1 3.792600e-03 1.802430e-05 ; 0.410034 1.995058e-01 3.892162e-01 5.689625e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 177 204 C_GB_1_Protein_24 CE_GB_1_Protein_28 1 2.581302e-03 9.630763e-06 ; 0.393825 1.729644e-01 3.476684e-01 1.211235e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 177 205 C_GB_1_Protein_24 NZ_GB_1_Protein_28 1 1.003648e-03 1.388021e-06 ; 0.333787 1.814289e-01 1.732685e-01 3.609450e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 177 206 + C_GB_1_Protein_24 CG2_GB_1_Protein_29 1 0.000000e+00 4.750833e-06 ; 0.360079 -4.750833e-06 0.000000e+00 4.763900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 177 213 O_GB_1_Protein_24 O_GB_1_Protein_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 178 178 O_GB_1_Protein_24 CB_GB_1_Protein_25 1 0.000000e+00 1.122180e-05 ; 0.386817 -1.122180e-05 9.999986e-01 9.999960e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 178 181 O_GB_1_Protein_24 OG1_GB_1_Protein_25 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 2.846896e-02 6.998239e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 178 182 @@ -7237,7 +9170,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_24 O_GB_1_Protein_25 1 0.000000e+00 3.939514e-06 ; 0.354503 -3.939514e-06 1.000000e+00 9.609984e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 178 185 O_GB_1_Protein_24 N_GB_1_Protein_26 1 0.000000e+00 3.826824e-06 ; 0.353647 -3.826824e-06 9.835148e-01 8.693540e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 178 186 O_GB_1_Protein_24 CA_GB_1_Protein_26 1 0.000000e+00 9.262015e-06 ; 0.380679 -9.262015e-06 9.267289e-01 7.311142e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 178 187 - O_GB_1_Protein_24 CB_GB_1_Protein_26 1 0.000000e+00 2.525413e-06 ; 0.341608 -2.525413e-06 1.195375e-04 2.831233e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 178 188 + O_GB_1_Protein_24 CB_GB_1_Protein_26 1 0.000000e+00 2.262854e-06 ; 0.338497 -2.262854e-06 1.195375e-04 2.831233e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 178 188 O_GB_1_Protein_24 C_GB_1_Protein_26 1 7.425879e-04 1.861390e-06 ; 0.368566 7.406252e-02 5.565888e-01 4.932397e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 178 189 O_GB_1_Protein_24 O_GB_1_Protein_26 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.476879e-01 1.549261e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 178 190 O_GB_1_Protein_24 N_GB_1_Protein_27 1 3.128482e-04 1.936153e-07 ; 0.291923 1.263769e-01 9.351167e-01 1.496126e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 178 191 @@ -7256,8 +9189,10 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_24 CD_GB_1_Protein_28 1 6.926676e-04 6.748461e-07 ; 0.314857 1.777399e-01 5.237628e-01 1.560755e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 178 204 O_GB_1_Protein_24 CE_GB_1_Protein_28 1 5.830404e-04 5.358640e-07 ; 0.311812 1.585925e-01 4.089910e-01 2.280400e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 178 205 O_GB_1_Protein_24 NZ_GB_1_Protein_28 1 1.410799e-04 3.219565e-08 ; 0.247204 1.545515e-01 1.926445e-01 1.225967e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 178 206 - O_GB_1_Protein_24 C_GB_1_Protein_28 1 0.000000e+00 1.175691e-06 ; 0.320522 -1.175691e-06 1.787000e-05 2.000900e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 178 207 - O_GB_1_Protein_24 O_GB_1_Protein_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 178 208 + O_GB_1_Protein_24 O_GB_1_Protein_28 1 0.000000e+00 3.217704e-06 ; 0.348574 -3.217704e-06 0.000000e+00 7.995350e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 178 208 + O_GB_1_Protein_24 CB_GB_1_Protein_29 1 0.000000e+00 4.183040e-06 ; 0.356280 -4.183040e-06 0.000000e+00 4.833400e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 178 211 + O_GB_1_Protein_24 CG1_GB_1_Protein_29 1 0.000000e+00 1.537757e-06 ; 0.327774 -1.537757e-06 0.000000e+00 5.438400e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 178 212 + O_GB_1_Protein_24 CG2_GB_1_Protein_29 1 0.000000e+00 1.613546e-06 ; 0.329090 -1.613546e-06 0.000000e+00 8.012275e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 178 213 O_GB_1_Protein_24 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 178 215 O_GB_1_Protein_24 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 178 226 O_GB_1_Protein_24 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 178 235 @@ -7305,6 +9240,7 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_25 CA_GB_1_Protein_26 1 0.000000e+00 3.151674e-06 ; 0.347973 -3.151674e-06 9.999824e-01 9.999388e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 179 187 N_GB_1_Protein_25 CB_GB_1_Protein_26 1 0.000000e+00 3.451398e-06 ; 0.350617 -3.451398e-06 7.014737e-01 2.182131e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 179 188 N_GB_1_Protein_25 C_GB_1_Protein_26 1 1.554999e-03 7.169030e-06 ; 0.407964 8.432174e-02 6.278028e-01 3.977009e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 179 189 + N_GB_1_Protein_25 O_GB_1_Protein_26 1 0.000000e+00 2.769924e-07 ; 0.284144 -2.769924e-07 0.000000e+00 1.894686e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 179 190 N_GB_1_Protein_25 N_GB_1_Protein_27 1 1.786454e-03 4.829727e-06 ; 0.373240 1.651966e-01 8.838778e-01 3.970462e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 179 191 N_GB_1_Protein_25 CA_GB_1_Protein_27 1 7.128625e-03 6.736424e-05 ; 0.459802 1.885915e-01 7.750268e-01 1.619232e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 179 192 N_GB_1_Protein_25 CB_GB_1_Protein_27 1 5.369285e-03 3.816704e-05 ; 0.438492 1.888359e-01 2.809596e-01 5.823225e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 179 193 @@ -7323,7 +9259,11 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 2.205518e-05 ; 0.409222 -2.205518e-05 1.000000e+00 3.986330e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 180 192 CA_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 3.023685e-05 ; 0.420125 -3.023685e-05 9.032890e-01 1.171617e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 180 193 CA_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 5.532914e-05 ; 0.441821 -5.532914e-05 4.724574e-02 1.338436e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 180 194 + CA_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 7.429515e-06 ; 0.373749 -7.429515e-06 0.000000e+00 1.235623e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 180 195 + CA_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 4.238081e-06 ; 0.356668 -4.238081e-06 0.000000e+00 3.391982e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 180 196 + CA_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 1.705674e-06 ; 0.330617 -1.705674e-06 0.000000e+00 5.102752e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 180 197 CA_GB_1_Protein_25 C_GB_1_Protein_27 1 5.246862e-03 6.746882e-05 ; 0.484024 1.020085e-01 6.545918e-01 2.324684e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 180 198 + CA_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 2.890566e-06 ; 0.345474 -2.890566e-06 0.000000e+00 3.108853e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 180 199 CA_GB_1_Protein_25 N_GB_1_Protein_28 1 3.096312e-03 1.361634e-05 ; 0.404765 1.760229e-01 9.913376e-01 3.124802e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 180 200 CA_GB_1_Protein_25 CA_GB_1_Protein_28 1 5.489157e-03 5.218350e-05 ; 0.460261 1.443504e-01 9.982030e-01 8.869627e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 180 201 CA_GB_1_Protein_25 CB_GB_1_Protein_28 1 1.944387e-03 6.737517e-06 ; 0.389003 1.402832e-01 9.980861e-01 1.013100e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 180 202 @@ -7332,16 +9272,27 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_25 CE_GB_1_Protein_28 1 2.399657e-03 1.145977e-05 ; 0.410366 1.256211e-01 5.634487e-01 9.240542e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 180 205 CA_GB_1_Protein_25 NZ_GB_1_Protein_28 1 3.133545e-03 2.046739e-05 ; 0.432352 1.199360e-01 3.394424e-01 6.704980e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 180 206 CA_GB_1_Protein_25 C_GB_1_Protein_28 1 8.877632e-03 1.269719e-04 ; 0.492684 1.551768e-01 1.493271e-01 9.310550e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 180 207 + CA_GB_1_Protein_25 O_GB_1_Protein_28 1 0.000000e+00 4.924928e-06 ; 0.361160 -4.924928e-06 0.000000e+00 1.908740e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 180 208 CA_GB_1_Protein_25 N_GB_1_Protein_29 1 7.834944e-03 7.802722e-05 ; 0.463840 1.966825e-01 2.854193e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 180 209 CA_GB_1_Protein_25 CA_GB_1_Protein_29 1 2.101579e-02 6.425517e-04 ; 0.559191 1.718396e-01 2.811561e-01 1.016237e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 180 210 CA_GB_1_Protein_25 CB_GB_1_Protein_29 1 1.765604e-02 4.561891e-04 ; 0.543720 1.708369e-01 4.704736e-01 1.757242e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 180 211 CA_GB_1_Protein_25 CG1_GB_1_Protein_29 1 8.146141e-03 1.205448e-04 ; 0.495488 1.376244e-01 1.814677e-01 2.009407e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 180 212 CA_GB_1_Protein_25 CG2_GB_1_Protein_29 1 8.629498e-03 1.207268e-04 ; 0.490874 1.542082e-01 5.132218e-01 3.302985e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 180 213 + CA_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 1.436148e-05 ; 0.394851 -1.436148e-05 0.000000e+00 9.898775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 180 224 + CA_GB_1_Protein_25 CE_GB_1_Protein_31 1 0.000000e+00 3.254472e-05 ; 0.422708 -3.254472e-05 0.000000e+00 5.460575e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 180 232 CB_GB_1_Protein_25 CA_GB_1_Protein_26 1 0.000000e+00 3.732462e-05 ; 0.427563 -3.732462e-05 1.000000e+00 9.999899e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 187 CB_GB_1_Protein_25 CB_GB_1_Protein_26 1 0.000000e+00 1.730985e-05 ; 0.401043 -1.730985e-05 9.992029e-01 7.822427e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 181 188 CB_GB_1_Protein_25 C_GB_1_Protein_26 1 0.000000e+00 3.278305e-05 ; 0.422965 -3.278305e-05 8.888150e-01 7.318521e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 189 + CB_GB_1_Protein_25 O_GB_1_Protein_26 1 0.000000e+00 4.946639e-06 ; 0.361293 -4.946639e-06 0.000000e+00 3.378607e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 181 190 CB_GB_1_Protein_25 N_GB_1_Protein_27 1 0.000000e+00 7.162357e-05 ; 0.451427 -7.162357e-05 3.378610e-02 1.637369e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 181 191 CB_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 6.843858e-04 ; 0.544848 -6.843858e-04 1.373883e-02 2.139362e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 192 + CB_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 3.099304e-05 ; 0.420990 -3.099304e-05 0.000000e+00 1.039896e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 193 + CB_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 3.941770e-05 ; 0.429511 -3.941770e-05 0.000000e+00 1.168346e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 194 + CB_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 1.104403e-05 ; 0.386302 -1.104403e-05 0.000000e+00 3.625818e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 195 + CB_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 2.977526e-06 ; 0.346328 -2.977526e-06 0.000000e+00 1.565090e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 181 196 + CB_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 2.942930e-06 ; 0.345991 -2.942930e-06 0.000000e+00 1.593845e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 181 197 + CB_GB_1_Protein_25 C_GB_1_Protein_27 1 0.000000e+00 9.875905e-06 ; 0.382720 -9.875905e-06 0.000000e+00 3.799241e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 198 + CB_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 5.821764e-06 ; 0.366231 -5.821764e-06 0.000000e+00 4.574318e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 181 199 CB_GB_1_Protein_25 N_GB_1_Protein_28 1 0.000000e+00 1.917416e-06 ; 0.333856 -1.917416e-06 3.099675e-03 4.525187e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 181 200 CB_GB_1_Protein_25 CA_GB_1_Protein_28 1 1.041312e-02 3.055548e-04 ; 0.555373 8.871826e-02 4.138797e-01 2.270545e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 201 CB_GB_1_Protein_25 CB_GB_1_Protein_28 1 6.234331e-03 8.448339e-05 ; 0.488274 1.150134e-01 7.356273e-01 1.707036e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 202 @@ -7349,43 +9300,115 @@ OD2_GB_1_Protein_22 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_25 CD_GB_1_Protein_28 1 5.046066e-03 6.045116e-05 ; 0.478346 1.053031e-01 5.140064e-01 1.638865e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 204 CB_GB_1_Protein_25 CE_GB_1_Protein_28 1 2.892735e-03 2.535056e-05 ; 0.454060 8.252200e-02 3.195938e-01 2.147371e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 205 CB_GB_1_Protein_25 NZ_GB_1_Protein_28 1 0.000000e+00 4.599008e-05 ; 0.435066 -4.599008e-05 1.349478e-01 1.519119e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 181 206 - CB_GB_1_Protein_25 N_GB_1_Protein_29 1 0.000000e+00 1.314372e-05 ; 0.391946 -1.314372e-05 1.605000e-06 2.867000e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 181 209 + CB_GB_1_Protein_25 C_GB_1_Protein_28 1 0.000000e+00 1.570044e-05 ; 0.397795 -1.570044e-05 0.000000e+00 2.178572e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 207 + CB_GB_1_Protein_25 O_GB_1_Protein_28 1 0.000000e+00 5.124334e-06 ; 0.362357 -5.124334e-06 0.000000e+00 2.761047e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 181 208 CB_GB_1_Protein_25 CA_GB_1_Protein_29 1 0.000000e+00 6.708425e-05 ; 0.448971 -6.708425e-05 2.309555e-03 2.763075e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 210 CB_GB_1_Protein_25 CB_GB_1_Protein_29 1 1.099919e-02 3.272166e-04 ; 0.556646 9.243285e-02 1.448484e-01 7.036925e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 211 CB_GB_1_Protein_25 CG1_GB_1_Protein_29 1 5.540637e-03 8.535973e-05 ; 0.498826 8.990968e-02 9.517911e-02 5.021885e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 181 212 CB_GB_1_Protein_25 CG2_GB_1_Protein_29 1 6.315538e-03 9.138035e-05 ; 0.493636 1.091209e-01 2.683888e-01 7.552412e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 181 213 + CB_GB_1_Protein_25 CA_GB_1_Protein_30 1 0.000000e+00 6.754631e-05 ; 0.449228 -6.754631e-05 0.000000e+00 5.779625e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 181 217 + CB_GB_1_Protein_25 CB_GB_1_Protein_30 1 0.000000e+00 3.652315e-05 ; 0.426790 -3.652315e-05 0.000000e+00 1.428422e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 218 + CB_GB_1_Protein_25 CG_GB_1_Protein_30 1 0.000000e+00 1.315408e-05 ; 0.391972 -1.315408e-05 0.000000e+00 4.860150e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 219 + CB_GB_1_Protein_25 CD1_GB_1_Protein_30 1 0.000000e+00 1.441572e-05 ; 0.394975 -1.441572e-05 0.000000e+00 1.022017e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 220 + CB_GB_1_Protein_25 CD2_GB_1_Protein_30 1 0.000000e+00 1.489077e-05 ; 0.396044 -1.489077e-05 0.000000e+00 1.352095e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 221 + CB_GB_1_Protein_25 CE1_GB_1_Protein_30 1 0.000000e+00 1.455782e-05 ; 0.395298 -1.455782e-05 0.000000e+00 1.111265e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 222 + CB_GB_1_Protein_25 CE2_GB_1_Protein_30 1 0.000000e+00 1.545866e-05 ; 0.397281 -1.545866e-05 0.000000e+00 1.889337e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 223 + CB_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 1.550179e-05 ; 0.397373 -1.550179e-05 0.000000e+00 1.937957e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 224 + CB_GB_1_Protein_25 CD_GB_1_Protein_31 1 0.000000e+00 3.343396e-05 ; 0.423658 -3.343396e-05 0.000000e+00 6.769900e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 231 + CB_GB_1_Protein_25 CE_GB_1_Protein_31 1 0.000000e+00 3.647757e-05 ; 0.426745 -3.647757e-05 0.000000e+00 1.412772e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 232 + CB_GB_1_Protein_25 NZ_GB_1_Protein_31 1 0.000000e+00 1.499391e-05 ; 0.396272 -1.499391e-05 0.000000e+00 1.442720e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 181 233 + CB_GB_1_Protein_25 CG_GB_1_Protein_32 1 0.000000e+00 3.404428e-05 ; 0.424297 -3.404428e-05 0.000000e+00 7.846000e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 181 239 + CB_GB_1_Protein_25 CD_GB_1_Protein_32 1 0.000000e+00 1.344597e-05 ; 0.392690 -1.344597e-05 0.000000e+00 5.772125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 181 240 + CB_GB_1_Protein_25 NE2_GB_1_Protein_32 1 0.000000e+00 1.332136e-05 ; 0.392385 -1.332136e-05 0.000000e+00 5.383150e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 181 242 OG1_GB_1_Protein_25 O_GB_1_Protein_25 1 0.000000e+00 2.982112e-06 ; 0.346373 -2.982112e-06 7.853437e-02 7.575390e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 182 185 OG1_GB_1_Protein_25 N_GB_1_Protein_26 1 0.000000e+00 1.669423e-06 ; 0.330025 -1.669423e-06 4.587364e-01 6.592544e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 182 186 OG1_GB_1_Protein_25 CA_GB_1_Protein_26 1 0.000000e+00 9.408500e-06 ; 0.381177 -9.408500e-06 6.060124e-02 4.831337e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 182 187 OG1_GB_1_Protein_25 CB_GB_1_Protein_26 1 0.000000e+00 9.752890e-06 ; 0.382321 -9.752890e-06 9.998242e-03 4.811745e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 182 188 +OG1_GB_1_Protein_25 C_GB_1_Protein_26 1 0.000000e+00 9.372373e-07 ; 0.314524 -9.372373e-07 0.000000e+00 7.078250e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 189 +OG1_GB_1_Protein_25 O_GB_1_Protein_26 1 0.000000e+00 4.617913e-07 ; 0.296508 -4.617913e-07 0.000000e+00 6.281309e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 182 190 +OG1_GB_1_Protein_25 N_GB_1_Protein_27 1 0.000000e+00 9.192448e-07 ; 0.314017 -9.192448e-07 0.000000e+00 2.341900e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 182 191 +OG1_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 5.643582e-06 ; 0.365283 -5.643582e-06 0.000000e+00 3.043123e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 182 192 +OG1_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 6.069343e-06 ; 0.367504 -6.069343e-06 0.000000e+00 2.336273e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 193 +OG1_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 4.591778e-06 ; 0.359058 -4.591778e-06 0.000000e+00 2.964985e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 194 +OG1_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 9.779689e-07 ; 0.315641 -9.779689e-07 0.000000e+00 9.961122e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 195 +OG1_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 4.150479e-07 ; 0.293883 -4.150479e-07 0.000000e+00 5.433822e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 182 196 +OG1_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 2.772833e-07 ; 0.284169 -2.772833e-07 0.000000e+00 5.263900e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 182 197 +OG1_GB_1_Protein_25 C_GB_1_Protein_27 1 0.000000e+00 7.096412e-07 ; 0.307317 -7.096412e-07 0.000000e+00 9.300217e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 198 +OG1_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 7.930663e-07 ; 0.310177 -7.930663e-07 0.000000e+00 1.560507e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 182 199 +OG1_GB_1_Protein_25 N_GB_1_Protein_28 1 0.000000e+00 7.621216e-07 ; 0.309150 -7.621216e-07 0.000000e+00 1.449165e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 182 200 +OG1_GB_1_Protein_25 CA_GB_1_Protein_28 1 0.000000e+00 4.607095e-06 ; 0.359158 -4.607095e-06 0.000000e+00 4.948572e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 182 201 OG1_GB_1_Protein_25 CB_GB_1_Protein_28 1 0.000000e+00 4.328809e-06 ; 0.357298 -4.328809e-06 1.638265e-03 5.733457e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 202 OG1_GB_1_Protein_25 CG_GB_1_Protein_28 1 0.000000e+00 2.141979e-06 ; 0.336952 -2.141979e-06 1.311940e-03 4.751932e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 203 OG1_GB_1_Protein_25 CD_GB_1_Protein_28 1 0.000000e+00 1.803917e-05 ; 0.402425 -1.803917e-05 2.472136e-02 5.383417e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 204 OG1_GB_1_Protein_25 CE_GB_1_Protein_28 1 0.000000e+00 2.643755e-05 ; 0.415450 -2.643755e-05 5.808906e-02 6.393460e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 205 OG1_GB_1_Protein_25 NZ_GB_1_Protein_28 1 0.000000e+00 4.784426e-07 ; 0.297385 -4.784426e-07 1.228429e-02 6.529730e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 182 206 -OG1_GB_1_Protein_25 CG1_GB_1_Protein_29 1 0.000000e+00 2.675398e-06 ; 0.343254 -2.675398e-06 1.738575e-04 1.593970e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 182 212 +OG1_GB_1_Protein_25 O_GB_1_Protein_28 1 0.000000e+00 3.912037e-07 ; 0.292438 -3.912037e-07 0.000000e+00 8.240275e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 182 208 +OG1_GB_1_Protein_25 CA_GB_1_Protein_29 1 0.000000e+00 5.875266e-06 ; 0.366510 -5.875266e-06 0.000000e+00 5.517400e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 182 210 +OG1_GB_1_Protein_25 CB_GB_1_Protein_29 1 0.000000e+00 6.530247e-06 ; 0.369752 -6.530247e-06 0.000000e+00 1.327645e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 182 211 +OG1_GB_1_Protein_25 CG1_GB_1_Protein_29 1 0.000000e+00 2.414000e-06 ; 0.340326 -2.414000e-06 1.738575e-04 1.593970e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 182 212 OG1_GB_1_Protein_25 CG2_GB_1_Protein_29 1 0.000000e+00 2.316050e-06 ; 0.339153 -2.316050e-06 4.815125e-04 1.167067e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 182 213 +OG1_GB_1_Protein_25 CB_GB_1_Protein_30 1 0.000000e+00 2.826917e-06 ; 0.344833 -2.826917e-06 0.000000e+00 5.159175e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 218 +OG1_GB_1_Protein_25 CD2_GB_1_Protein_30 1 0.000000e+00 1.202176e-06 ; 0.321118 -1.202176e-06 0.000000e+00 6.864175e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 221 +OG1_GB_1_Protein_25 CE1_GB_1_Protein_30 1 0.000000e+00 1.179090e-06 ; 0.320599 -1.179090e-06 0.000000e+00 5.875950e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 222 +OG1_GB_1_Protein_25 CE2_GB_1_Protein_30 1 0.000000e+00 1.271732e-06 ; 0.322626 -1.271732e-06 0.000000e+00 1.096465e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 223 +OG1_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 1.258339e-06 ; 0.322342 -1.258339e-06 0.000000e+00 1.001910e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 182 224 +OG1_GB_1_Protein_25 CE_GB_1_Protein_31 1 0.000000e+00 2.881318e-06 ; 0.345382 -2.881318e-06 0.000000e+00 5.995800e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 182 232 +OG1_GB_1_Protein_25 NZ_GB_1_Protein_31 1 0.000000e+00 1.164790e-06 ; 0.320273 -1.164790e-06 0.000000e+00 5.356025e-04 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 182 233 CG2_GB_1_Protein_25 O_GB_1_Protein_25 1 0.000000e+00 1.302782e-06 ; 0.323275 -1.302782e-06 9.986799e-01 9.223477e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 183 185 CG2_GB_1_Protein_25 N_GB_1_Protein_26 1 0.000000e+00 6.847900e-06 ; 0.371219 -6.847900e-06 9.994231e-01 9.598963e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 183 186 CG2_GB_1_Protein_25 CA_GB_1_Protein_26 1 0.000000e+00 3.041123e-05 ; 0.420326 -3.041123e-05 9.557719e-01 6.386787e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 187 CG2_GB_1_Protein_25 CB_GB_1_Protein_26 1 0.000000e+00 4.350121e-05 ; 0.433054 -4.350121e-05 3.910810e-02 8.789802e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 183 188 -CG2_GB_1_Protein_25 C_GB_1_Protein_26 1 0.000000e+00 6.386260e-06 ; 0.369066 -6.386260e-06 7.249750e-05 2.117611e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 189 +CG2_GB_1_Protein_25 C_GB_1_Protein_26 1 0.000000e+00 5.253841e-06 ; 0.363111 -5.253841e-06 7.249750e-05 2.117611e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 189 +CG2_GB_1_Protein_25 O_GB_1_Protein_26 1 0.000000e+00 3.959682e-06 ; 0.354654 -3.959682e-06 0.000000e+00 1.425282e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 183 190 +CG2_GB_1_Protein_25 N_GB_1_Protein_27 1 0.000000e+00 3.354381e-06 ; 0.349785 -3.354381e-06 0.000000e+00 5.890385e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 183 191 +CG2_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 2.519756e-05 ; 0.413790 -2.519756e-05 0.000000e+00 9.477009e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 192 +CG2_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 1.387565e-05 ; 0.393720 -1.387565e-05 0.000000e+00 5.825944e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 193 +CG2_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 2.134541e-05 ; 0.408108 -2.134541e-05 0.000000e+00 6.349357e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 194 +CG2_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 4.405915e-06 ; 0.357824 -4.405915e-06 0.000000e+00 2.638840e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 195 +CG2_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 1.925848e-06 ; 0.333978 -1.925848e-06 0.000000e+00 1.256703e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 183 196 +CG2_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 1.846649e-06 ; 0.332812 -1.846649e-06 0.000000e+00 1.317349e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 183 197 +CG2_GB_1_Protein_25 C_GB_1_Protein_27 1 0.000000e+00 3.893683e-06 ; 0.354158 -3.893683e-06 0.000000e+00 1.952703e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 198 +CG2_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 1.075600e-05 ; 0.385453 -1.075600e-05 0.000000e+00 2.727077e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 183 199 +CG2_GB_1_Protein_25 N_GB_1_Protein_28 1 0.000000e+00 3.367424e-06 ; 0.349898 -3.367424e-06 0.000000e+00 2.635247e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 183 200 CG2_GB_1_Protein_25 CA_GB_1_Protein_28 1 0.000000e+00 8.113661e-05 ; 0.456143 -8.113661e-05 3.952008e-02 1.135921e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 201 CG2_GB_1_Protein_25 CB_GB_1_Protein_28 1 4.288478e-03 4.144797e-05 ; 0.461530 1.109285e-01 3.827015e-01 1.015066e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 202 CG2_GB_1_Protein_25 CG_GB_1_Protein_28 1 2.670285e-03 2.380594e-05 ; 0.455360 7.488072e-02 1.605429e-01 1.385120e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 203 CG2_GB_1_Protein_25 CD_GB_1_Protein_28 1 2.633220e-03 1.795501e-05 ; 0.435461 9.654475e-02 3.322131e-01 1.410760e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 204 CG2_GB_1_Protein_25 CE_GB_1_Protein_28 1 1.212726e-03 4.678346e-06 ; 0.396024 7.859107e-02 2.023081e-01 1.545906e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 205 CG2_GB_1_Protein_25 NZ_GB_1_Protein_28 1 0.000000e+00 2.818093e-05 ; 0.417666 -2.818093e-05 8.669776e-02 1.315785e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 183 206 +CG2_GB_1_Protein_25 C_GB_1_Protein_28 1 0.000000e+00 5.337961e-06 ; 0.363592 -5.337961e-06 0.000000e+00 1.238315e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 207 +CG2_GB_1_Protein_25 O_GB_1_Protein_28 1 0.000000e+00 1.815912e-06 ; 0.332347 -1.815912e-06 0.000000e+00 2.254730e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 183 208 CG2_GB_1_Protein_25 CA_GB_1_Protein_29 1 5.643694e-03 1.102925e-04 ; 0.518996 7.219727e-02 1.846774e-02 1.739577e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 210 CG2_GB_1_Protein_25 CB_GB_1_Protein_29 1 6.949307e-03 9.933710e-05 ; 0.492638 1.215378e-01 2.691134e-01 5.044333e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 211 CG2_GB_1_Protein_25 CG1_GB_1_Protein_29 1 1.934845e-03 8.587746e-06 ; 0.405389 1.089816e-01 1.781448e-01 5.035870e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 183 212 CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.400953 1.185019e-01 3.895805e-01 8.065062e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 183 213 +CG2_GB_1_Protein_25 O_GB_1_Protein_29 1 0.000000e+00 1.556953e-06 ; 0.328113 -1.556953e-06 0.000000e+00 5.999200e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 183 215 +CG2_GB_1_Protein_25 CA_GB_1_Protein_30 1 0.000000e+00 2.538173e-05 ; 0.414041 -2.538173e-05 0.000000e+00 7.793875e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 183 217 +CG2_GB_1_Protein_25 CB_GB_1_Protein_30 1 0.000000e+00 1.236080e-05 ; 0.389945 -1.236080e-05 0.000000e+00 8.022225e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 218 +CG2_GB_1_Protein_25 CG_GB_1_Protein_30 1 0.000000e+00 4.937892e-06 ; 0.361239 -4.937892e-06 0.000000e+00 6.458625e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 219 +CG2_GB_1_Protein_25 CD1_GB_1_Protein_30 1 0.000000e+00 5.312311e-06 ; 0.363446 -5.312311e-06 0.000000e+00 1.187700e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 220 +CG2_GB_1_Protein_25 CD2_GB_1_Protein_30 1 0.000000e+00 5.073378e-06 ; 0.362055 -5.073378e-06 0.000000e+00 8.051475e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 221 +CG2_GB_1_Protein_25 CE1_GB_1_Protein_30 1 0.000000e+00 5.191856e-06 ; 0.362752 -5.191856e-06 0.000000e+00 9.763200e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 222 +CG2_GB_1_Protein_25 CE2_GB_1_Protein_30 1 0.000000e+00 5.412874e-06 ; 0.364015 -5.412874e-06 0.000000e+00 1.398830e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 223 +CG2_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 5.386538e-06 ; 0.363867 -5.386538e-06 0.000000e+00 1.340157e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 224 +CG2_GB_1_Protein_25 CG_GB_1_Protein_31 1 0.000000e+00 1.173932e-05 ; 0.388273 -1.173932e-05 0.000000e+00 5.298225e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 230 +CG2_GB_1_Protein_25 CD_GB_1_Protein_31 1 0.000000e+00 1.155393e-05 ; 0.387758 -1.155393e-05 0.000000e+00 4.681550e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 231 +CG2_GB_1_Protein_25 CE_GB_1_Protein_31 1 0.000000e+00 1.272061e-05 ; 0.390879 -1.272061e-05 0.000000e+00 1.020002e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 232 +CG2_GB_1_Protein_25 NZ_GB_1_Protein_31 1 0.000000e+00 5.207955e-06 ; 0.362846 -5.207955e-06 0.000000e+00 1.006190e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 183 233 +CG2_GB_1_Protein_25 CG_GB_1_Protein_32 1 0.000000e+00 1.235033e-05 ; 0.389918 -1.235033e-05 0.000000e+00 7.966325e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 183 239 +CG2_GB_1_Protein_25 CD_GB_1_Protein_32 1 0.000000e+00 4.892701e-06 ; 0.360963 -4.892701e-06 0.000000e+00 6.000775e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 183 240 +CG2_GB_1_Protein_25 NE2_GB_1_Protein_32 1 0.000000e+00 4.890584e-06 ; 0.360950 -4.890584e-06 0.000000e+00 6.002325e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 183 242 +CG2_GB_1_Protein_25 ND2_GB_1_Protein_35 1 0.000000e+00 4.805922e-06 ; 0.360425 -4.805922e-06 0.000000e+00 5.229600e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 183 267 C_GB_1_Protein_25 O_GB_1_Protein_26 1 0.000000e+00 6.404932e-06 ; 0.369156 -6.404932e-06 9.998826e-01 8.639450e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 184 190 C_GB_1_Protein_25 N_GB_1_Protein_27 1 0.000000e+00 1.014694e-06 ; 0.316612 -1.014694e-06 9.999988e-01 9.155331e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 184 191 C_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 4.220324e-06 ; 0.356543 -4.220324e-06 9.999964e-01 7.288726e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 184 192 C_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 1.018589e-05 ; 0.383707 -1.018589e-05 6.705148e-01 1.687136e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 184 193 C_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 2.241600e-05 ; 0.409776 -2.241600e-05 3.266457e-02 1.501323e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 184 194 + C_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 3.353986e-06 ; 0.349781 -3.353986e-06 0.000000e+00 4.278640e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 184 195 + C_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 7.884035e-07 ; 0.310024 -7.884035e-07 0.000000e+00 1.795452e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 184 196 + C_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 7.953571e-07 ; 0.310251 -7.953571e-07 0.000000e+00 1.944752e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 184 197 C_GB_1_Protein_25 C_GB_1_Protein_27 1 1.962319e-03 9.298102e-06 ; 0.409830 1.035345e-01 8.820933e-01 2.980040e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 184 198 + C_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 5.888306e-07 ; 0.302575 -5.888306e-07 0.000000e+00 2.547723e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 184 199 C_GB_1_Protein_25 N_GB_1_Protein_28 1 1.057853e-03 1.597372e-06 ; 0.338712 1.751395e-01 9.952299e-01 3.229065e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 184 200 C_GB_1_Protein_25 CA_GB_1_Protein_28 1 3.013082e-03 1.400961e-05 ; 0.408541 1.620078e-01 9.968803e-01 4.970587e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 184 201 C_GB_1_Protein_25 CB_GB_1_Protein_28 1 1.942268e-03 5.467423e-06 ; 0.375761 1.724946e-01 9.843280e-01 3.482402e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 184 202 @@ -7393,11 +9416,13 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 C_GB_1_Protein_25 CD_GB_1_Protein_28 1 4.126975e-03 2.511300e-05 ; 0.427279 1.695529e-01 3.104194e-01 1.209185e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 184 204 C_GB_1_Protein_25 CE_GB_1_Protein_28 1 3.731168e-03 2.386904e-05 ; 0.430856 1.458125e-01 1.281523e-01 1.085517e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 184 205 C_GB_1_Protein_25 C_GB_1_Protein_28 1 4.815590e-03 2.992644e-05 ; 0.428780 1.937242e-01 2.590861e-01 6.238000e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 184 207 + C_GB_1_Protein_25 O_GB_1_Protein_28 1 0.000000e+00 8.949868e-07 ; 0.313318 -8.949868e-07 0.000000e+00 8.615575e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 184 208 C_GB_1_Protein_25 N_GB_1_Protein_29 1 2.740044e-03 8.453322e-06 ; 0.381544 2.220382e-01 6.543419e-01 3.952500e-06 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 184 209 C_GB_1_Protein_25 CA_GB_1_Protein_29 1 9.382311e-03 1.004845e-04 ; 0.469496 2.190083e-01 5.925816e-01 1.722500e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 184 210 C_GB_1_Protein_25 CB_GB_1_Protein_29 1 6.221644e-03 4.598892e-05 ; 0.441358 2.104249e-01 7.806087e-01 7.982875e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 184 211 C_GB_1_Protein_25 CG1_GB_1_Protein_29 1 3.521917e-03 1.776153e-05 ; 0.414111 1.745894e-01 2.879271e-01 9.511600e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 184 212 C_GB_1_Protein_25 CG2_GB_1_Protein_29 1 3.115111e-03 1.217572e-05 ; 0.396890 1.992473e-01 7.682678e-01 1.132607e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 184 213 + C_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 2.747396e-06 ; 0.344015 -2.747396e-06 0.000000e+00 7.108175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 184 224 O_GB_1_Protein_25 O_GB_1_Protein_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 185 O_GB_1_Protein_25 CB_GB_1_Protein_26 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999984e-01 9.990847e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 185 188 O_GB_1_Protein_25 C_GB_1_Protein_26 1 0.000000e+00 5.135951e-07 ; 0.299147 -5.135951e-07 1.000000e+00 9.848268e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 189 @@ -7406,8 +9431,9 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 O_GB_1_Protein_25 CA_GB_1_Protein_27 1 0.000000e+00 4.554556e-06 ; 0.358815 -4.554556e-06 9.788023e-01 4.361586e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 185 192 O_GB_1_Protein_25 CB_GB_1_Protein_27 1 0.000000e+00 2.228186e-05 ; 0.409571 -2.228186e-05 2.088041e-02 1.698524e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 185 193 O_GB_1_Protein_25 CG_GB_1_Protein_27 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 4.779855e-03 1.639628e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 185 194 - O_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 185 196 - O_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 185 197 + O_GB_1_Protein_25 CD_GB_1_Protein_27 1 0.000000e+00 5.667181e-07 ; 0.301611 -5.667181e-07 0.000000e+00 2.772157e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 195 + O_GB_1_Protein_25 OE1_GB_1_Protein_27 1 0.000000e+00 5.061935e-06 ; 0.361987 -5.061935e-06 0.000000e+00 4.189562e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 185 196 + O_GB_1_Protein_25 OE2_GB_1_Protein_27 1 0.000000e+00 4.381512e-06 ; 0.357659 -4.381512e-06 0.000000e+00 4.842224e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 185 197 O_GB_1_Protein_25 C_GB_1_Protein_27 1 9.171490e-04 1.996216e-06 ; 0.359993 1.053446e-01 7.437151e-01 2.368054e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 198 O_GB_1_Protein_25 O_GB_1_Protein_27 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.350685e-01 7.900251e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 185 199 O_GB_1_Protein_25 N_GB_1_Protein_28 1 2.654405e-04 1.116490e-07 ; 0.273725 1.577683e-01 9.769204e-01 5.595885e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 185 200 @@ -7423,11 +9449,13 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 O_GB_1_Protein_25 CB_GB_1_Protein_29 1 1.195814e-03 1.671340e-06 ; 0.334375 2.138960e-01 9.545322e-01 8.713450e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 185 211 O_GB_1_Protein_25 CG1_GB_1_Protein_29 1 8.131472e-04 8.314089e-07 ; 0.317400 1.988216e-01 4.218360e-01 6.306075e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 185 212 O_GB_1_Protein_25 CG2_GB_1_Protein_29 1 5.567371e-04 4.052210e-07 ; 0.299921 1.912267e-01 8.414374e-01 1.612748e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 185 213 - O_GB_1_Protein_25 C_GB_1_Protein_29 1 0.000000e+00 1.095442e-06 ; 0.318639 -1.095442e-06 3.768750e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 214 - O_GB_1_Protein_25 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 215 + O_GB_1_Protein_25 O_GB_1_Protein_29 1 0.000000e+00 3.029260e-06 ; 0.346826 -3.029260e-06 0.000000e+00 4.932500e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 185 215 + O_GB_1_Protein_25 CE1_GB_1_Protein_30 1 0.000000e+00 8.577729e-07 ; 0.312211 -8.577729e-07 0.000000e+00 6.095375e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 222 + O_GB_1_Protein_25 CE2_GB_1_Protein_30 1 0.000000e+00 8.560136e-07 ; 0.312157 -8.560136e-07 0.000000e+00 5.996475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 223 + O_GB_1_Protein_25 CZ_GB_1_Protein_30 1 0.000000e+00 8.870554e-07 ; 0.313085 -8.870554e-07 0.000000e+00 8.003025e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 185 224 O_GB_1_Protein_25 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 226 O_GB_1_Protein_25 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 235 - O_GB_1_Protein_25 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 241 + O_GB_1_Protein_25 OE1_GB_1_Protein_32 1 0.000000e+00 3.198331e-06 ; 0.348399 -3.198331e-06 0.000000e+00 7.608025e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 185 241 O_GB_1_Protein_25 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 244 O_GB_1_Protein_25 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 256 O_GB_1_Protein_25 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 185 261 @@ -7471,18 +9499,26 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 N_GB_1_Protein_26 CA_GB_1_Protein_27 1 0.000000e+00 3.681740e-06 ; 0.352510 -3.681740e-06 1.000000e+00 9.999094e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 186 192 N_GB_1_Protein_26 CB_GB_1_Protein_27 1 0.000000e+00 4.897147e-06 ; 0.360990 -4.897147e-06 7.929897e-01 2.240796e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 193 N_GB_1_Protein_26 CG_GB_1_Protein_27 1 0.000000e+00 1.873501e-05 ; 0.403696 -1.873501e-05 1.929094e-02 1.331856e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 194 + N_GB_1_Protein_26 CD_GB_1_Protein_27 1 0.000000e+00 1.825301e-06 ; 0.332489 -1.825301e-06 0.000000e+00 2.305522e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 186 195 + N_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 3.888933e-07 ; 0.292294 -3.888933e-07 0.000000e+00 4.611450e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 186 196 + N_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 4.254365e-07 ; 0.294489 -4.254365e-07 0.000000e+00 9.505050e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 186 197 N_GB_1_Protein_26 C_GB_1_Protein_27 1 0.000000e+00 1.757885e-06 ; 0.331448 -1.757885e-06 3.789573e-01 4.103635e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 186 198 + N_GB_1_Protein_26 O_GB_1_Protein_27 1 0.000000e+00 2.746441e-07 ; 0.283943 -2.746441e-07 0.000000e+00 1.718560e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 186 199 N_GB_1_Protein_26 N_GB_1_Protein_28 1 1.910517e-03 5.741080e-06 ; 0.379875 1.589456e-01 7.516612e-01 4.142882e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 186 200 N_GB_1_Protein_26 CA_GB_1_Protein_28 1 6.824213e-03 7.043793e-05 ; 0.466615 1.652870e-01 5.194413e-01 2.326492e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 186 201 N_GB_1_Protein_26 CB_GB_1_Protein_28 1 4.421968e-03 3.334922e-05 ; 0.442838 1.465836e-01 1.069832e-01 8.836225e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 202 N_GB_1_Protein_26 CG_GB_1_Protein_28 1 2.424451e-03 1.753553e-05 ; 0.439762 8.380079e-02 2.184333e-02 1.407522e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 203 - N_GB_1_Protein_26 CD_GB_1_Protein_28 1 0.000000e+00 4.560810e-06 ; 0.358856 -4.560810e-06 7.190750e-05 2.469100e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 204 + N_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 4.197477e-06 ; 0.356382 -4.197477e-06 0.000000e+00 1.361927e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 186 205 + N_GB_1_Protein_26 NZ_GB_1_Protein_28 1 0.000000e+00 1.736923e-06 ; 0.331117 -1.736923e-06 0.000000e+00 1.475242e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 186 206 N_GB_1_Protein_26 CA_GB_1_Protein_29 1 4.786355e-03 5.594142e-05 ; 0.476381 1.023803e-01 1.304331e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 186 210 N_GB_1_Protein_26 CB_GB_1_Protein_29 1 6.887776e-03 6.075237e-05 ; 0.454549 1.952247e-01 2.785083e-01 4.683475e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 186 211 N_GB_1_Protein_26 CG1_GB_1_Protein_29 1 2.831154e-03 1.508182e-05 ; 0.417909 1.328658e-01 6.084125e-02 7.872075e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 186 212 N_GB_1_Protein_26 CG2_GB_1_Protein_29 1 3.682387e-03 1.956654e-05 ; 0.417732 1.732546e-01 3.539208e-01 1.221367e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 186 213 CA_GB_1_Protein_26 CB_GB_1_Protein_27 1 0.000000e+00 4.953697e-05 ; 0.437768 -4.953697e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 193 CA_GB_1_Protein_26 CG_GB_1_Protein_27 1 0.000000e+00 2.016820e-04 ; 0.492103 -2.016820e-04 1.219246e-01 8.656033e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 194 + CA_GB_1_Protein_26 CD_GB_1_Protein_27 1 0.000000e+00 1.074155e-05 ; 0.385409 -1.074155e-05 0.000000e+00 6.464166e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 195 + CA_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 3.695768e-06 ; 0.352621 -3.695768e-06 0.000000e+00 1.141634e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 187 196 + CA_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 2.416996e-06 ; 0.340361 -2.416996e-06 0.000000e+00 1.154238e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 187 197 CA_GB_1_Protein_26 C_GB_1_Protein_27 1 0.000000e+00 8.873297e-06 ; 0.379321 -8.873297e-06 1.000000e+00 9.999954e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 198 CA_GB_1_Protein_26 O_GB_1_Protein_27 1 0.000000e+00 4.082236e-05 ; 0.430766 -4.082236e-05 5.640294e-02 6.743873e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 187 199 CA_GB_1_Protein_26 N_GB_1_Protein_28 1 0.000000e+00 3.280961e-06 ; 0.349140 -3.280961e-06 1.000000e+00 4.537392e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 187 200 @@ -7490,14 +9526,17 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CA_GB_1_Protein_26 CB_GB_1_Protein_28 1 0.000000e+00 3.767377e-05 ; 0.427894 -3.767377e-05 8.538469e-01 1.195404e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 202 CA_GB_1_Protein_26 CG_GB_1_Protein_28 1 0.000000e+00 6.542196e-05 ; 0.448033 -6.542196e-05 1.109648e-01 1.373975e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 203 CA_GB_1_Protein_26 CD_GB_1_Protein_28 1 0.000000e+00 1.711734e-05 ; 0.400670 -1.711734e-05 2.294090e-03 4.461548e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 204 - CA_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 3.202595e-05 ; 0.422142 -3.202595e-05 9.033000e-05 4.510997e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 205 + CA_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 2.531298e-05 ; 0.413948 -2.531298e-05 9.033000e-05 4.510997e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 205 + CA_GB_1_Protein_26 NZ_GB_1_Protein_28 1 0.000000e+00 1.088655e-05 ; 0.385840 -1.088655e-05 0.000000e+00 3.119054e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 187 206 CA_GB_1_Protein_26 C_GB_1_Protein_28 1 4.658442e-03 6.398424e-05 ; 0.489372 8.479072e-02 5.166579e-01 3.223086e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 207 + CA_GB_1_Protein_26 O_GB_1_Protein_28 1 0.000000e+00 3.266503e-06 ; 0.349012 -3.266503e-06 0.000000e+00 4.113302e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 187 208 CA_GB_1_Protein_26 N_GB_1_Protein_29 1 3.692272e-03 1.963489e-05 ; 0.417788 1.735797e-01 9.834153e-01 3.357817e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 187 209 CA_GB_1_Protein_26 CA_GB_1_Protein_29 1 6.151597e-03 7.287802e-05 ; 0.477458 1.298133e-01 9.964547e-01 1.424709e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 187 210 CA_GB_1_Protein_26 CB_GB_1_Protein_29 1 2.686450e-03 1.538715e-05 ; 0.422990 1.172572e-01 9.988395e-01 2.153749e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 187 211 CA_GB_1_Protein_26 CG1_GB_1_Protein_29 1 2.033176e-03 8.316563e-06 ; 0.399909 1.242642e-01 6.852361e-01 1.174804e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 187 212 CA_GB_1_Protein_26 CG2_GB_1_Protein_29 1 1.252880e-03 3.506347e-06 ; 0.375397 1.119190e-01 8.573701e-01 2.201539e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 187 213 CA_GB_1_Protein_26 C_GB_1_Protein_29 1 7.420141e-03 1.081092e-04 ; 0.494206 1.273215e-01 1.256956e-01 1.949842e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 214 + CA_GB_1_Protein_26 O_GB_1_Protein_29 1 0.000000e+00 5.186960e-06 ; 0.362724 -5.186960e-06 0.000000e+00 3.100462e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 187 215 CA_GB_1_Protein_26 N_GB_1_Protein_30 1 8.395570e-03 8.054230e-05 ; 0.460959 2.187844e-01 5.882548e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 187 216 CA_GB_1_Protein_26 CA_GB_1_Protein_30 1 2.306638e-02 6.324773e-04 ; 0.549133 2.103071e-01 7.883588e-01 8.093250e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 187 217 CA_GB_1_Protein_26 CB_GB_1_Protein_30 1 1.322560e-02 2.218258e-04 ; 0.505940 1.971328e-01 8.585849e-01 1.356433e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 218 @@ -7507,6 +9546,10 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CA_GB_1_Protein_26 CE1_GB_1_Protein_30 1 5.590468e-03 6.545703e-05 ; 0.476524 1.193658e-01 1.857283e-01 3.737767e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 222 CA_GB_1_Protein_26 CE2_GB_1_Protein_30 1 3.908949e-03 2.265223e-05 ; 0.423814 1.686355e-01 9.751360e-01 3.914225e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 223 CA_GB_1_Protein_26 CZ_GB_1_Protein_30 1 5.624343e-03 5.487291e-05 ; 0.462254 1.441204e-01 5.465440e-01 4.893055e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 224 + CA_GB_1_Protein_26 CG_GB_1_Protein_31 1 0.000000e+00 3.336991e-05 ; 0.423591 -3.336991e-05 0.000000e+00 6.665900e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 230 + CA_GB_1_Protein_26 CD_GB_1_Protein_31 1 0.000000e+00 3.551362e-05 ; 0.425794 -3.551362e-05 0.000000e+00 1.119143e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 231 + CA_GB_1_Protein_26 CE_GB_1_Protein_31 1 0.000000e+00 3.451055e-05 ; 0.424779 -3.451055e-05 0.000000e+00 8.781975e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 187 232 + CA_GB_1_Protein_26 NZ_GB_1_Protein_31 1 0.000000e+00 1.337609e-05 ; 0.392519 -1.337609e-05 0.000000e+00 5.559650e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 187 233 CA_GB_1_Protein_26 CD1_GB_1_Protein_52 1 9.400573e-03 1.319630e-04 ; 0.491152 1.674158e-01 1.095429e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 399 CA_GB_1_Protein_26 CE1_GB_1_Protein_52 1 6.995436e-03 5.283532e-05 ; 0.442947 2.315503e-01 8.932579e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 401 CA_GB_1_Protein_26 CE2_GB_1_Protein_52 1 6.758758e-03 9.434731e-05 ; 0.490694 1.210443e-01 2.402234e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 187 402 @@ -7514,12 +9557,28 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CB_GB_1_Protein_26 CA_GB_1_Protein_27 1 0.000000e+00 1.992402e-05 ; 0.405771 -1.992402e-05 9.999925e-01 1.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 192 CB_GB_1_Protein_26 CB_GB_1_Protein_27 1 0.000000e+00 1.612899e-05 ; 0.398689 -1.612899e-05 8.989516e-01 4.573302e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 193 CB_GB_1_Protein_26 CG_GB_1_Protein_27 1 0.000000e+00 9.822593e-06 ; 0.382548 -9.822593e-06 3.161887e-03 1.584619e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 194 + CB_GB_1_Protein_26 CD_GB_1_Protein_27 1 0.000000e+00 2.690666e-06 ; 0.343417 -2.690666e-06 0.000000e+00 9.582617e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 195 + CB_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 1.471451e-06 ; 0.326572 -1.471451e-06 0.000000e+00 2.276045e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 188 196 + CB_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 1.538449e-06 ; 0.327786 -1.538449e-06 0.000000e+00 3.474995e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 188 197 CB_GB_1_Protein_26 C_GB_1_Protein_27 1 0.000000e+00 5.785930e-05 ; 0.443470 -5.785930e-05 8.943292e-03 5.008640e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 198 + CB_GB_1_Protein_26 O_GB_1_Protein_27 1 0.000000e+00 1.570201e-06 ; 0.328344 -1.570201e-06 0.000000e+00 2.046505e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 188 199 + CB_GB_1_Protein_26 N_GB_1_Protein_28 1 0.000000e+00 2.854325e-06 ; 0.345111 -2.854325e-06 0.000000e+00 1.084979e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 188 200 + CB_GB_1_Protein_26 CA_GB_1_Protein_28 1 0.000000e+00 2.283217e-05 ; 0.410405 -2.283217e-05 0.000000e+00 1.261594e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 201 + CB_GB_1_Protein_26 CB_GB_1_Protein_28 1 0.000000e+00 1.176252e-05 ; 0.388337 -1.176252e-05 0.000000e+00 6.302052e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 202 + CB_GB_1_Protein_26 CG_GB_1_Protein_28 1 0.000000e+00 1.953726e-05 ; 0.405109 -1.953726e-05 0.000000e+00 7.799774e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 203 + CB_GB_1_Protein_26 CD_GB_1_Protein_28 1 0.000000e+00 1.099470e-05 ; 0.386158 -1.099470e-05 0.000000e+00 4.262423e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 204 + CB_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 1.861352e-05 ; 0.403477 -1.861352e-05 0.000000e+00 4.858835e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 205 + CB_GB_1_Protein_26 NZ_GB_1_Protein_28 1 0.000000e+00 1.234027e-05 ; 0.389891 -1.234027e-05 0.000000e+00 3.228700e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 188 206 + CB_GB_1_Protein_26 C_GB_1_Protein_28 1 0.000000e+00 3.400976e-06 ; 0.350187 -3.400976e-06 0.000000e+00 2.936624e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 207 + CB_GB_1_Protein_26 O_GB_1_Protein_28 1 0.000000e+00 2.913437e-06 ; 0.345701 -2.913437e-06 0.000000e+00 4.017518e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 188 208 + CB_GB_1_Protein_26 N_GB_1_Protein_29 1 0.000000e+00 1.171523e-06 ; 0.320427 -1.171523e-06 0.000000e+00 5.728677e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 188 209 CB_GB_1_Protein_26 CA_GB_1_Protein_29 1 0.000000e+00 1.078973e-05 ; 0.385553 -1.078973e-05 3.211337e-03 1.997774e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 210 CB_GB_1_Protein_26 CB_GB_1_Protein_29 1 4.863590e-03 7.666793e-05 ; 0.500737 7.713299e-02 3.175540e-01 2.545117e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 211 CB_GB_1_Protein_26 CG1_GB_1_Protein_29 1 0.000000e+00 6.235522e-05 ; 0.446244 -6.235522e-05 8.583533e-02 1.294352e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 188 212 CB_GB_1_Protein_26 CG2_GB_1_Protein_29 1 2.757828e-03 2.453910e-05 ; 0.455214 7.748466e-02 2.682985e-01 2.125744e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 188 213 - CB_GB_1_Protein_26 CA_GB_1_Protein_30 1 0.000000e+00 4.559665e-05 ; 0.434755 -4.559665e-05 1.787500e-06 2.125115e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 217 + CB_GB_1_Protein_26 C_GB_1_Protein_29 1 0.000000e+00 5.854532e-06 ; 0.366402 -5.854532e-06 0.000000e+00 2.869747e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 214 + CB_GB_1_Protein_26 O_GB_1_Protein_29 1 0.000000e+00 1.918149e-06 ; 0.333867 -1.918149e-06 0.000000e+00 3.802795e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 188 215 + CB_GB_1_Protein_26 CA_GB_1_Protein_30 1 0.000000e+00 2.847828e-05 ; 0.418032 -2.847828e-05 1.787500e-06 2.125115e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 188 217 CB_GB_1_Protein_26 CB_GB_1_Protein_30 1 4.121570e-03 5.685369e-05 ; 0.489722 7.469761e-02 2.238119e-02 1.942592e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 218 CB_GB_1_Protein_26 CG_GB_1_Protein_30 1 4.637929e-03 3.505739e-05 ; 0.443006 1.533941e-01 2.108405e-01 1.393555e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 219 CB_GB_1_Protein_26 CD1_GB_1_Protein_30 1 0.000000e+00 5.406548e-05 ; 0.440971 -5.406548e-05 2.136241e-02 4.242090e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 220 @@ -7527,24 +9586,36 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CB_GB_1_Protein_26 CE1_GB_1_Protein_30 1 2.027764e-03 1.380830e-05 ; 0.435365 7.444487e-02 6.986675e-02 6.114495e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 222 CB_GB_1_Protein_26 CE2_GB_1_Protein_30 1 1.362280e-03 3.039398e-06 ; 0.361482 1.526459e-01 9.580691e-01 6.489317e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 223 CB_GB_1_Protein_26 CZ_GB_1_Protein_30 1 2.172126e-03 9.283622e-06 ; 0.402846 1.270553e-01 5.230145e-01 8.184185e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 224 + CB_GB_1_Protein_26 CG_GB_1_Protein_31 1 0.000000e+00 1.256697e-05 ; 0.390483 -1.256697e-05 0.000000e+00 9.205800e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 230 + CB_GB_1_Protein_26 CD_GB_1_Protein_31 1 0.000000e+00 1.269173e-05 ; 0.390805 -1.269173e-05 0.000000e+00 1.000527e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 231 + CB_GB_1_Protein_26 CE_GB_1_Protein_31 1 0.000000e+00 1.299032e-05 ; 0.391563 -1.299032e-05 0.000000e+00 1.221197e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 188 232 + CB_GB_1_Protein_26 NZ_GB_1_Protein_31 1 0.000000e+00 5.587872e-06 ; 0.364981 -5.587872e-06 0.000000e+00 1.867482e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 188 233 + CB_GB_1_Protein_26 OH_GB_1_Protein_33 1 0.000000e+00 2.151663e-06 ; 0.337079 -2.151663e-06 0.000000e+00 6.034850e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 188 254 CB_GB_1_Protein_26 CD1_GB_1_Protein_52 1 5.489575e-03 3.541612e-05 ; 0.431463 2.127240e-01 4.824407e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 399 - CB_GB_1_Protein_26 CD2_GB_1_Protein_52 1 0.000000e+00 5.985755e-06 ; 0.367079 -5.985755e-06 5.894250e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 400 CB_GB_1_Protein_26 CE1_GB_1_Protein_52 1 1.821341e-03 3.540277e-06 ; 0.353271 2.342530e-01 9.758537e-01 7.052500e-06 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 401 CB_GB_1_Protein_26 CE2_GB_1_Protein_52 1 4.284598e-03 3.376044e-05 ; 0.446084 1.359415e-01 3.911239e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 402 CB_GB_1_Protein_26 CZ_GB_1_Protein_52 1 2.805846e-03 8.620251e-06 ; 0.381279 2.283220e-01 8.037141e-01 1.741075e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 188 403 C_GB_1_Protein_26 CG_GB_1_Protein_27 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.981992e-01 9.995407e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 194 + C_GB_1_Protein_26 CD_GB_1_Protein_27 1 0.000000e+00 2.587166e-06 ; 0.342296 -2.587166e-06 0.000000e+00 1.488874e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 195 + C_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 5.320497e-07 ; 0.300029 -5.320497e-07 0.000000e+00 1.927396e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 189 196 + C_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 5.681580e-07 ; 0.301675 -5.681580e-07 0.000000e+00 1.792864e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 189 197 C_GB_1_Protein_26 O_GB_1_Protein_27 1 0.000000e+00 4.784078e-06 ; 0.360288 -4.784078e-06 9.999540e-01 8.995616e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 189 199 C_GB_1_Protein_26 N_GB_1_Protein_28 1 0.000000e+00 6.916531e-07 ; 0.306660 -6.916531e-07 1.000000e+00 9.371838e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 189 200 C_GB_1_Protein_26 CA_GB_1_Protein_28 1 0.000000e+00 4.012135e-06 ; 0.355043 -4.012135e-06 1.000000e+00 7.308438e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 189 201 C_GB_1_Protein_26 CB_GB_1_Protein_28 1 0.000000e+00 1.077009e-05 ; 0.385495 -1.077009e-05 6.996703e-01 1.763234e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 202 C_GB_1_Protein_26 CG_GB_1_Protein_28 1 0.000000e+00 2.778110e-05 ; 0.417169 -2.778110e-05 4.767355e-02 1.635697e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 203 + C_GB_1_Protein_26 CD_GB_1_Protein_28 1 0.000000e+00 4.296703e-06 ; 0.357077 -4.296703e-06 0.000000e+00 2.845086e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 204 + C_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 4.074696e-06 ; 0.355501 -4.074696e-06 0.000000e+00 1.815580e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 205 + C_GB_1_Protein_26 NZ_GB_1_Protein_28 1 0.000000e+00 1.695609e-06 ; 0.330454 -1.695609e-06 0.000000e+00 1.880526e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 189 206 C_GB_1_Protein_26 C_GB_1_Protein_28 1 1.980442e-03 1.001295e-05 ; 0.414286 9.792698e-02 9.162904e-01 3.719009e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 207 + C_GB_1_Protein_26 O_GB_1_Protein_28 1 0.000000e+00 6.449453e-07 ; 0.304879 -6.449453e-07 0.000000e+00 3.068613e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 189 208 C_GB_1_Protein_26 N_GB_1_Protein_29 1 1.167986e-03 2.044416e-06 ; 0.347154 1.668191e-01 9.978128e-01 4.250515e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 189 209 C_GB_1_Protein_26 CA_GB_1_Protein_29 1 3.376290e-03 1.828999e-05 ; 0.419079 1.558138e-01 9.982145e-01 6.095497e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 189 210 C_GB_1_Protein_26 CB_GB_1_Protein_29 1 2.425027e-03 1.013074e-05 ; 0.401317 1.451215e-01 9.939930e-01 8.612168e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 189 211 C_GB_1_Protein_26 CG1_GB_1_Protein_29 1 9.682156e-04 2.258944e-06 ; 0.364185 1.037478e-01 1.781054e-01 5.975222e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 189 212 C_GB_1_Protein_26 CG2_GB_1_Protein_29 1 1.251567e-03 3.184737e-06 ; 0.369490 1.229632e-01 7.589076e-01 1.357696e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 189 213 C_GB_1_Protein_26 C_GB_1_Protein_29 1 5.087424e-03 3.193556e-05 ; 0.429500 2.026102e-01 3.465135e-01 2.675000e-07 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 214 + C_GB_1_Protein_26 O_GB_1_Protein_29 1 0.000000e+00 8.907335e-07 ; 0.313193 -8.907335e-07 0.000000e+00 8.281475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 189 215 C_GB_1_Protein_26 N_GB_1_Protein_30 1 2.406400e-03 6.192208e-06 ; 0.370180 2.337923e-01 9.612521e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 189 216 C_GB_1_Protein_26 CA_GB_1_Protein_30 1 7.447732e-03 5.915776e-05 ; 0.446681 2.344102e-01 9.808849e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 189 217 C_GB_1_Protein_26 CB_GB_1_Protein_30 1 3.649761e-03 1.418151e-05 ; 0.396500 2.348261e-01 9.943269e-01 2.853925e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 189 218 @@ -7554,23 +9625,25 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 C_GB_1_Protein_26 CE1_GB_1_Protein_30 1 3.135523e-03 1.846419e-05 ; 0.424949 1.331159e-01 3.565826e-02 5.704250e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 222 C_GB_1_Protein_26 CE2_GB_1_Protein_30 1 2.690706e-03 8.268716e-06 ; 0.381296 2.188944e-01 8.998609e-01 6.975000e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 223 C_GB_1_Protein_26 CZ_GB_1_Protein_30 1 3.739513e-03 2.027703e-05 ; 0.419146 1.724113e-01 1.289953e-01 3.559250e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 224 - C_GB_1_Protein_26 CG_GB_1_Protein_52 1 0.000000e+00 5.018766e-06 ; 0.361729 -5.018766e-06 3.550000e-07 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 398 C_GB_1_Protein_26 CD1_GB_1_Protein_52 1 3.771825e-03 2.298233e-05 ; 0.427373 1.547565e-01 7.239151e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 399 - C_GB_1_Protein_26 CD2_GB_1_Protein_52 1 0.000000e+00 2.912394e-06 ; 0.345691 -2.912394e-06 1.807975e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 400 C_GB_1_Protein_26 CE1_GB_1_Protein_52 1 3.027116e-03 1.014514e-05 ; 0.386846 2.258084e-01 7.402556e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 401 C_GB_1_Protein_26 CE2_GB_1_Protein_52 1 3.297753e-03 1.874764e-05 ; 0.422462 1.450207e-01 5.264234e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 402 C_GB_1_Protein_26 CZ_GB_1_Protein_52 1 2.926269e-03 9.766574e-06 ; 0.386579 2.191928e-01 5.961686e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 189 403 O_GB_1_Protein_26 O_GB_1_Protein_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 190 190 O_GB_1_Protein_26 CB_GB_1_Protein_27 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999857e-01 9.999682e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 193 O_GB_1_Protein_26 CG_GB_1_Protein_27 1 0.000000e+00 6.465265e-06 ; 0.369444 -6.465265e-06 1.232022e-03 6.403534e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 194 - O_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 190 196 - O_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 190 197 + O_GB_1_Protein_26 CD_GB_1_Protein_27 1 0.000000e+00 7.491574e-07 ; 0.308708 -7.491574e-07 0.000000e+00 4.104077e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 190 195 + O_GB_1_Protein_26 OE1_GB_1_Protein_27 1 0.000000e+00 5.180937e-06 ; 0.362689 -5.180937e-06 0.000000e+00 6.965469e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 190 196 + O_GB_1_Protein_26 OE2_GB_1_Protein_27 1 0.000000e+00 5.030651e-06 ; 0.361800 -5.030651e-06 0.000000e+00 7.333093e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 190 197 O_GB_1_Protein_26 C_GB_1_Protein_27 1 0.000000e+00 4.216470e-07 ; 0.294270 -4.216470e-07 9.999829e-01 9.789728e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 190 198 O_GB_1_Protein_26 O_GB_1_Protein_27 1 0.000000e+00 3.078498e-06 ; 0.347292 -3.078498e-06 9.999772e-01 8.677147e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 190 199 O_GB_1_Protein_26 N_GB_1_Protein_28 1 0.000000e+00 9.876791e-07 ; 0.315901 -9.876791e-07 9.999716e-01 5.849662e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 190 200 O_GB_1_Protein_26 CA_GB_1_Protein_28 1 0.000000e+00 3.496372e-06 ; 0.350995 -3.496372e-06 9.989444e-01 4.348831e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 190 201 O_GB_1_Protein_26 CB_GB_1_Protein_28 1 0.000000e+00 2.698156e-05 ; 0.416155 -2.698156e-05 3.754826e-02 1.636368e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 202 O_GB_1_Protein_26 CG_GB_1_Protein_28 1 0.000000e+00 4.585517e-06 ; 0.359018 -4.585517e-06 3.011397e-03 1.728074e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 203 + O_GB_1_Protein_26 CD_GB_1_Protein_28 1 0.000000e+00 2.364067e-06 ; 0.339733 -2.364067e-06 0.000000e+00 5.432206e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 204 + O_GB_1_Protein_26 CE_GB_1_Protein_28 1 0.000000e+00 2.135428e-06 ; 0.336866 -2.135428e-06 0.000000e+00 3.796485e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 205 + O_GB_1_Protein_26 NZ_GB_1_Protein_28 1 0.000000e+00 2.996038e-06 ; 0.346507 -2.996038e-06 0.000000e+00 3.074879e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 190 206 O_GB_1_Protein_26 C_GB_1_Protein_28 1 1.022233e-03 2.287130e-06 ; 0.361651 1.142217e-01 8.811605e-01 2.098410e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 190 207 O_GB_1_Protein_26 O_GB_1_Protein_28 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.234293e-01 8.091332e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 190 208 O_GB_1_Protein_26 N_GB_1_Protein_29 1 2.921068e-04 1.278766e-07 ; 0.275555 1.668139e-01 9.971719e-01 4.248510e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 190 209 @@ -7591,7 +9664,7 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 O_GB_1_Protein_26 CZ_GB_1_Protein_30 1 2.126679e-03 5.903476e-06 ; 0.374888 1.915297e-01 2.411345e-01 4.330450e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 190 224 O_GB_1_Protein_26 C_GB_1_Protein_30 1 1.213869e-03 4.779395e-06 ; 0.397375 7.707448e-02 5.698700e-03 1.635325e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 190 225 O_GB_1_Protein_26 O_GB_1_Protein_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 190 226 - O_GB_1_Protein_26 N_GB_1_Protein_31 1 0.000000e+00 6.039802e-07 ; 0.303216 -6.039802e-07 6.271750e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 190 227 + O_GB_1_Protein_26 CG_GB_1_Protein_31 1 0.000000e+00 2.046268e-06 ; 0.335671 -2.046268e-06 0.000000e+00 5.142975e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 190 230 O_GB_1_Protein_26 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 190 235 O_GB_1_Protein_26 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 190 241 O_GB_1_Protein_26 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 190 244 @@ -7638,11 +9711,16 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 O_GB_1_Protein_26 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 190 435 O_GB_1_Protein_26 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 190 436 N_GB_1_Protein_27 CD_GB_1_Protein_27 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.199081e-02 6.950630e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 195 + N_GB_1_Protein_27 OE1_GB_1_Protein_27 1 0.000000e+00 7.161855e-07 ; 0.307552 -7.161855e-07 0.000000e+00 3.831677e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 191 196 + N_GB_1_Protein_27 OE2_GB_1_Protein_27 1 0.000000e+00 7.778940e-07 ; 0.309678 -7.778940e-07 0.000000e+00 4.112980e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 191 197 N_GB_1_Protein_27 CA_GB_1_Protein_28 1 0.000000e+00 3.923165e-06 ; 0.354380 -3.923165e-06 9.999948e-01 9.999525e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 191 201 N_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 4.941176e-06 ; 0.361259 -4.941176e-06 6.993154e-01 2.260497e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 202 N_GB_1_Protein_27 CG_GB_1_Protein_28 1 0.000000e+00 1.228992e-05 ; 0.389759 -1.228992e-05 6.990392e-02 1.344544e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 203 - N_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 2.844366e-06 ; 0.345010 -2.844366e-06 6.441500e-05 8.495515e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 204 + N_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 1.907034e-06 ; 0.333705 -1.907034e-06 6.441500e-05 8.495515e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 204 + N_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 4.554666e-06 ; 0.358816 -4.554666e-06 0.000000e+00 2.875012e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 205 + N_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 1.942315e-06 ; 0.334216 -1.942315e-06 0.000000e+00 4.206065e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 191 206 N_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 2.022403e-06 ; 0.335343 -2.022403e-06 2.111856e-01 5.693792e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 207 + N_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 3.024492e-07 ; 0.286234 -3.024492e-07 0.000000e+00 2.546128e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 191 208 N_GB_1_Protein_27 N_GB_1_Protein_29 1 1.885612e-03 6.257994e-06 ; 0.386216 1.420397e-01 5.211557e-01 4.994497e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 191 209 N_GB_1_Protein_27 CA_GB_1_Protein_29 1 6.655501e-03 7.219334e-05 ; 0.470493 1.533926e-01 2.830988e-01 1.871240e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 191 210 N_GB_1_Protein_27 CB_GB_1_Protein_29 1 5.379457e-03 5.777156e-05 ; 0.469709 1.252284e-01 1.771004e-01 2.942000e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 191 211 @@ -7652,11 +9730,8 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 N_GB_1_Protein_27 CA_GB_1_Protein_30 1 8.383904e-03 9.366019e-05 ; 0.472808 1.876193e-01 2.121729e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 191 217 N_GB_1_Protein_27 CB_GB_1_Protein_30 1 5.339052e-03 3.190049e-05 ; 0.425980 2.233937e-01 6.840179e-01 2.001000e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 191 218 N_GB_1_Protein_27 CG_GB_1_Protein_30 1 3.183858e-03 1.466148e-05 ; 0.407885 1.728502e-01 1.308611e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 219 - N_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 3.037972e-06 ; 0.346909 -3.037972e-06 1.875000e-07 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 220 N_GB_1_Protein_27 CD2_GB_1_Protein_30 1 2.677053e-03 8.021897e-06 ; 0.379697 2.233453e-01 6.829351e-01 1.582500e-06 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 221 N_GB_1_Protein_27 CE2_GB_1_Protein_30 1 2.575147e-03 1.076835e-05 ; 0.401382 1.539555e-01 7.051874e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 223 - N_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 0.000000e+00 1.710348e-06 ; 0.330692 -1.710348e-06 1.632175e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 328 - N_GB_1_Protein_27 CH2_GB_1_Protein_43 1 0.000000e+00 2.250163e-06 ; 0.338338 -2.250163e-06 1.041000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 329 N_GB_1_Protein_27 CD1_GB_1_Protein_52 1 2.530650e-03 1.189145e-05 ; 0.409261 1.346386e-01 3.748000e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 399 N_GB_1_Protein_27 CE1_GB_1_Protein_52 1 2.221858e-03 5.420726e-06 ; 0.366908 2.276749e-01 7.868749e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 401 N_GB_1_Protein_27 CE2_GB_1_Protein_52 1 2.676776e-03 8.804221e-06 ; 0.385638 2.034573e-01 3.562525e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 191 402 @@ -7676,16 +9751,18 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CA_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 6.400818e-05 ; 0.447218 -6.400818e-05 8.966449e-02 8.980553e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 192 212 CA_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 8.572931e-05 ; 0.458241 -8.572931e-05 2.372862e-01 1.363348e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 192 213 CA_GB_1_Protein_27 C_GB_1_Protein_29 1 6.068288e-03 7.931904e-05 ; 0.485346 1.160633e-01 6.901095e-01 1.547331e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 214 + CA_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 2.775590e-06 ; 0.344307 -2.775590e-06 0.000000e+00 2.555863e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 192 215 CA_GB_1_Protein_27 N_GB_1_Protein_30 1 3.258424e-03 1.374686e-05 ; 0.401975 1.930863e-01 9.997952e-01 1.803140e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 192 216 CA_GB_1_Protein_27 CA_GB_1_Protein_30 1 4.935320e-03 3.934577e-05 ; 0.446955 1.547650e-01 1.000000e+00 6.319595e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 192 217 CA_GB_1_Protein_27 CB_GB_1_Protein_30 1 2.213059e-03 7.600779e-06 ; 0.388428 1.610898e-01 9.999927e-01 5.138142e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 192 218 CA_GB_1_Protein_27 CG_GB_1_Protein_30 1 5.569266e-03 3.463087e-05 ; 0.428823 2.239095e-01 9.831783e-01 6.467450e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 219 CA_GB_1_Protein_27 CD1_GB_1_Protein_30 1 5.970167e-03 8.307804e-05 ; 0.490437 1.072573e-01 6.233220e-02 1.864305e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 220 CA_GB_1_Protein_27 CD2_GB_1_Protein_30 1 2.901451e-03 1.096468e-05 ; 0.394666 1.919440e-01 9.971583e-01 1.866872e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 221 - CA_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 1.006742e-05 ; 0.383333 -1.006742e-05 1.375400e-04 6.433605e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 222 + CA_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 8.027002e-06 ; 0.376166 -8.027002e-06 1.375400e-04 6.433605e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 222 CA_GB_1_Protein_27 CE2_GB_1_Protein_30 1 5.678082e-03 5.909155e-05 ; 0.467255 1.364011e-01 4.601335e-01 5.303167e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 223 CA_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 4.951859e-06 ; 0.361324 -4.951859e-06 3.064972e-03 6.717737e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 224 CA_GB_1_Protein_27 C_GB_1_Protein_30 1 1.135460e-02 1.414169e-04 ; 0.481454 2.279199e-01 7.932089e-01 2.021150e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 225 + CA_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 4.469065e-06 ; 0.358249 -4.469065e-06 0.000000e+00 8.207725e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 192 226 CA_GB_1_Protein_27 N_GB_1_Protein_31 1 6.832972e-03 4.988092e-05 ; 0.440441 2.340048e-01 9.679617e-01 9.930000e-06 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 192 227 CA_GB_1_Protein_27 CA_GB_1_Protein_31 1 1.953926e-02 4.247696e-04 ; 0.528292 2.246997e-01 9.836686e-01 6.305500e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 192 228 CA_GB_1_Protein_27 CB_GB_1_Protein_31 1 1.270139e-02 1.859098e-04 ; 0.494586 2.169405e-01 9.431258e-01 7.793000e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 192 229 @@ -7693,8 +9770,7 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CA_GB_1_Protein_27 CD_GB_1_Protein_31 1 9.498324e-03 1.234862e-04 ; 0.484911 1.826483e-01 4.208572e-01 1.068030e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 192 231 CA_GB_1_Protein_27 CE_GB_1_Protein_31 1 8.472259e-03 1.192192e-04 ; 0.491350 1.505193e-01 4.160116e-01 3.020845e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 192 232 CA_GB_1_Protein_27 NZ_GB_1_Protein_31 1 3.458365e-03 3.796966e-05 ; 0.471441 7.874898e-02 3.107216e-02 2.362095e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 192 233 - CA_GB_1_Protein_27 CD2_GB_1_Protein_43 1 0.000000e+00 1.409635e-05 ; 0.394238 -1.409635e-05 2.473150e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 323 - CA_GB_1_Protein_27 CE2_GB_1_Protein_43 1 0.000000e+00 1.693392e-05 ; 0.400310 -1.693392e-05 4.647500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 325 + CA_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 6.059098e-06 ; 0.367452 -6.059098e-06 0.000000e+00 7.059375e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 192 254 CA_GB_1_Protein_27 CE3_GB_1_Protein_43 1 8.830207e-03 1.013474e-04 ; 0.474942 1.923398e-01 2.476118e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 326 CA_GB_1_Protein_27 CZ2_GB_1_Protein_43 1 6.847860e-03 8.802379e-05 ; 0.483995 1.331833e-01 3.573703e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 327 CA_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 4.100850e-03 1.837571e-05 ; 0.406033 2.287936e-01 8.162118e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 192 328 @@ -7713,19 +9789,31 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CB_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 8.859844e-06 ; 0.379273 -8.859844e-06 1.854520e-02 1.644735e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 205 CB_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 6.968144e-06 ; 0.371758 -6.968144e-06 1.923935e-02 9.296342e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 193 206 CB_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 4.997131e-05 ; 0.438087 -4.997131e-05 5.469411e-02 5.400335e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 207 - CB_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 6.241170e-06 ; 0.368360 -6.241170e-06 1.065000e-06 8.082495e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 193 209 + CB_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 2.278453e-06 ; 0.338691 -2.278453e-06 0.000000e+00 2.177369e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 193 208 + CB_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 3.342634e-06 ; 0.349683 -3.342634e-06 1.065000e-06 8.082495e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 193 209 + CB_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 2.771499e-05 ; 0.417087 -2.771499e-05 0.000000e+00 1.112373e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 193 210 + CB_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 3.060732e-05 ; 0.420551 -3.060732e-05 0.000000e+00 8.520055e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 193 211 + CB_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 1.811455e-05 ; 0.402565 -1.811455e-05 0.000000e+00 5.630205e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 193 212 + CB_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 2.272941e-05 ; 0.410250 -2.272941e-05 0.000000e+00 7.774525e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 193 213 + CB_GB_1_Protein_27 C_GB_1_Protein_29 1 0.000000e+00 3.663259e-06 ; 0.352362 -3.663259e-06 0.000000e+00 1.339465e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 214 + CB_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 2.686060e-06 ; 0.343368 -2.686060e-06 0.000000e+00 2.622791e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 193 215 + CB_GB_1_Protein_27 N_GB_1_Protein_30 1 0.000000e+00 4.195300e-06 ; 0.356367 -4.195300e-06 0.000000e+00 1.355740e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 193 216 CB_GB_1_Protein_27 CA_GB_1_Protein_30 1 7.562426e-03 1.745143e-04 ; 0.533574 8.192780e-02 1.084788e-01 7.431862e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 193 217 CB_GB_1_Protein_27 CB_GB_1_Protein_30 1 7.397217e-03 9.783785e-05 ; 0.486302 1.398202e-01 4.717243e-01 4.861305e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 218 + CB_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 8.116949e-06 ; 0.376515 -8.116949e-06 0.000000e+00 3.986170e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 220 CB_GB_1_Protein_27 CD2_GB_1_Protein_30 1 3.787663e-03 3.402040e-05 ; 0.455926 1.054249e-01 8.158451e-02 2.590902e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 221 - CB_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 5.091290e-06 ; 0.362162 -5.091290e-06 2.594050e-04 7.589370e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 223 - CB_GB_1_Protein_27 C_GB_1_Protein_30 1 0.000000e+00 8.793613e-06 ; 0.379036 -8.793613e-06 3.289250e-05 6.515050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 225 + CB_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 6.155644e-06 ; 0.367936 -6.155644e-06 0.000000e+00 7.846730e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 222 + CB_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 4.623723e-06 ; 0.359266 -4.623723e-06 2.594050e-04 7.589370e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 223 + CB_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 6.395826e-06 ; 0.369112 -6.395826e-06 0.000000e+00 7.399850e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 224 + CB_GB_1_Protein_27 C_GB_1_Protein_30 1 0.000000e+00 6.624950e-06 ; 0.370196 -6.624950e-06 3.289250e-05 6.515050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 225 + CB_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.314411e-06 ; 0.339133 -2.314411e-06 0.000000e+00 1.430440e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 193 226 CB_GB_1_Protein_27 CA_GB_1_Protein_31 1 7.511833e-03 1.702477e-04 ; 0.531973 8.286108e-02 1.797148e-02 1.194192e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 193 228 CB_GB_1_Protein_27 CB_GB_1_Protein_31 1 8.764629e-03 1.232247e-04 ; 0.491278 1.558509e-01 1.277986e-01 7.794425e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 229 CB_GB_1_Protein_27 CG_GB_1_Protein_31 1 6.917651e-03 6.898098e-05 ; 0.463940 1.734315e-01 4.466342e-01 1.532420e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 230 CB_GB_1_Protein_27 CD_GB_1_Protein_31 1 5.725916e-03 4.984696e-05 ; 0.453557 1.644339e-01 3.555375e-01 1.637470e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 231 CB_GB_1_Protein_27 CE_GB_1_Protein_31 1 4.555166e-03 3.333083e-05 ; 0.440613 1.556332e-01 4.500895e-01 2.764710e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 193 232 CB_GB_1_Protein_27 NZ_GB_1_Protein_31 1 2.687629e-03 1.580200e-05 ; 0.424838 1.142791e-01 1.443282e-01 3.430612e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 193 233 - CB_GB_1_Protein_27 CE2_GB_1_Protein_43 1 0.000000e+00 6.546402e-06 ; 0.369828 -6.546402e-06 3.535825e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 325 + CB_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 3.043600e-06 ; 0.346962 -3.043600e-06 0.000000e+00 9.387400e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 193 254 CB_GB_1_Protein_27 CE3_GB_1_Protein_43 1 5.192841e-03 3.757832e-05 ; 0.439800 1.793960e-01 1.621178e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 326 CB_GB_1_Protein_27 CZ2_GB_1_Protein_43 1 2.544916e-03 2.209843e-05 ; 0.453365 7.326989e-02 5.031647e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 327 CB_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 3.055760e-03 1.073517e-05 ; 0.389896 2.174549e-01 5.632137e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 193 328 @@ -7745,11 +9833,24 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CG_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 1.060014e-05 ; 0.384984 -1.060014e-05 3.013211e-02 1.910362e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 205 CG_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 1.742557e-06 ; 0.331207 -1.742557e-06 2.668345e-02 8.545743e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 194 206 CG_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 7.136952e-06 ; 0.372500 -7.136952e-06 4.668250e-04 2.523062e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 207 + CG_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 3.986556e-06 ; 0.354854 -3.986556e-06 0.000000e+00 1.721315e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 194 208 + CG_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 3.644657e-06 ; 0.352212 -3.644657e-06 0.000000e+00 5.574389e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 194 209 + CG_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 2.948016e-05 ; 0.419238 -2.948016e-05 0.000000e+00 1.181139e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 194 210 + CG_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 3.885690e-05 ; 0.428998 -3.885690e-05 0.000000e+00 8.296054e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 194 211 + CG_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 1.576498e-05 ; 0.397931 -1.576498e-05 0.000000e+00 5.601366e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 194 212 + CG_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 2.356792e-05 ; 0.411491 -2.356792e-05 0.000000e+00 6.745927e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 194 213 + CG_GB_1_Protein_27 C_GB_1_Protein_29 1 0.000000e+00 4.159396e-06 ; 0.356111 -4.159396e-06 0.000000e+00 1.294328e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 214 + CG_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 4.854210e-06 ; 0.360725 -4.854210e-06 0.000000e+00 1.904623e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 194 215 + CG_GB_1_Protein_27 N_GB_1_Protein_30 1 0.000000e+00 3.791488e-06 ; 0.353374 -3.791488e-06 0.000000e+00 5.825550e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 194 216 CG_GB_1_Protein_27 CA_GB_1_Protein_30 1 0.000000e+00 1.032646e-04 ; 0.465403 -1.032646e-04 6.088393e-02 8.831165e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 194 217 CG_GB_1_Protein_27 CB_GB_1_Protein_30 1 6.264225e-03 8.096998e-05 ; 0.484443 1.211576e-01 2.571679e-01 4.880772e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 218 - CG_GB_1_Protein_27 CG_GB_1_Protein_30 1 0.000000e+00 7.679464e-06 ; 0.374781 -7.679464e-06 3.182050e-04 1.629697e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 219 + CG_GB_1_Protein_27 CG_GB_1_Protein_30 1 0.000000e+00 7.380187e-06 ; 0.373542 -7.380187e-06 3.182050e-04 1.629697e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 219 + CG_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 8.102693e-06 ; 0.376460 -8.102693e-06 0.000000e+00 3.917775e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 220 CG_GB_1_Protein_27 CD2_GB_1_Protein_30 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.607170e-03 4.740880e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 221 - CG_GB_1_Protein_27 C_GB_1_Protein_30 1 0.000000e+00 6.485668e-06 ; 0.369541 -6.485668e-06 3.806375e-04 4.000675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 225 + CG_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 1.034129e-05 ; 0.384192 -1.034129e-05 0.000000e+00 1.014131e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 222 + CG_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 2.129636e-05 ; 0.408030 -2.129636e-05 0.000000e+00 7.238013e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 223 + CG_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 5.088149e-06 ; 0.362143 -5.088149e-06 0.000000e+00 9.840027e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 224 + CG_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.080653e-06 ; 0.336137 -2.080653e-06 0.000000e+00 5.863850e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 194 226 CG_GB_1_Protein_27 N_GB_1_Protein_31 1 3.320699e-03 2.262463e-05 ; 0.435404 1.218478e-01 2.466228e-02 2.037550e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 194 227 CG_GB_1_Protein_27 CA_GB_1_Protein_31 1 1.345759e-02 2.490198e-04 ; 0.514294 1.818197e-01 4.329399e-01 1.128890e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 194 228 CG_GB_1_Protein_27 CB_GB_1_Protein_31 1 5.592273e-03 4.097612e-05 ; 0.440714 1.908033e-01 7.593904e-01 1.475795e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 229 @@ -7757,18 +9858,16 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CG_GB_1_Protein_27 CD_GB_1_Protein_31 1 1.586345e-03 3.900455e-06 ; 0.367383 1.612947e-01 7.040156e-01 3.593192e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 231 CG_GB_1_Protein_27 CE_GB_1_Protein_31 1 1.060240e-03 1.931368e-06 ; 0.349470 1.455070e-01 6.689625e-01 5.723392e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 232 CG_GB_1_Protein_27 NZ_GB_1_Protein_31 1 1.001463e-03 1.773498e-06 ; 0.347829 1.413772e-01 5.166546e-01 5.059867e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 194 233 - CG_GB_1_Protein_27 CA_GB_1_Protein_43 1 0.000000e+00 4.697304e-05 ; 0.435834 -4.697304e-05 1.172750e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 194 319 + CG_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 6.586942e-06 ; 0.370019 -6.586942e-06 0.000000e+00 6.244450e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 194 242 + CG_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 2.839028e-06 ; 0.344956 -2.839028e-06 0.000000e+00 5.334700e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 194 254 CG_GB_1_Protein_27 CB_GB_1_Protein_43 1 5.469782e-03 7.044647e-05 ; 0.484152 1.061747e-01 1.476754e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 320 CG_GB_1_Protein_27 CG_GB_1_Protein_43 1 2.641978e-03 2.251638e-05 ; 0.451955 7.749965e-02 5.778535e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 321 - CG_GB_1_Protein_27 CD1_GB_1_Protein_43 1 0.000000e+00 7.305914e-06 ; 0.373227 -7.305914e-06 1.406200e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 322 CG_GB_1_Protein_27 CD2_GB_1_Protein_43 1 5.837388e-03 4.454458e-05 ; 0.443707 1.912416e-01 2.388714e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 323 - CG_GB_1_Protein_27 NE1_GB_1_Protein_43 1 0.000000e+00 6.524916e-06 ; 0.369727 -6.524916e-06 3.031000e-05 0.000000e+00 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 194 324 CG_GB_1_Protein_27 CE2_GB_1_Protein_43 1 5.049617e-03 4.660015e-05 ; 0.457989 1.367948e-01 4.021981e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 325 CG_GB_1_Protein_27 CE3_GB_1_Protein_43 1 2.841602e-03 8.912319e-06 ; 0.382594 2.265040e-01 7.572969e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 326 CG_GB_1_Protein_27 CZ2_GB_1_Protein_43 1 5.537719e-03 4.262211e-05 ; 0.444342 1.798734e-01 1.646702e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 327 CG_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 1.562037e-03 2.657928e-06 ; 0.345522 2.294982e-01 8.352487e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 328 CG_GB_1_Protein_27 CH2_GB_1_Protein_43 1 2.903159e-03 9.527263e-06 ; 0.385493 2.211635e-01 6.358780e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 329 - CG_GB_1_Protein_27 CB_GB_1_Protein_45 1 0.000000e+00 2.156123e-05 ; 0.408451 -2.156123e-05 2.168750e-05 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 341 CG_GB_1_Protein_27 CB_GB_1_Protein_52 1 4.866010e-03 7.337079e-05 ; 0.497040 8.067943e-02 6.412162e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 194 397 CG_GB_1_Protein_27 CG_GB_1_Protein_52 1 5.881698e-03 5.148012e-05 ; 0.453965 1.679987e-01 1.116523e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 398 CG_GB_1_Protein_27 CD1_GB_1_Protein_52 1 4.779698e-03 4.345485e-05 ; 0.456849 1.314325e-01 3.374723e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 194 399 @@ -7785,19 +9884,38 @@ CG2_GB_1_Protein_25 CG2_GB_1_Protein_29 1 1.969468e-03 8.183000e-06 ; 0.4009 CD_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 9.107542e-06 ; 0.380146 -9.107542e-06 1.938652e-02 4.313587e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 204 CD_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 1.298983e-06 ; 0.323197 -1.298983e-06 1.901649e-02 6.533665e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 205 CD_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 6.433779e-07 ; 0.304817 -6.433779e-07 1.853979e-02 4.329848e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 195 206 - CD_GB_1_Protein_27 CA_GB_1_Protein_31 1 0.000000e+00 1.695866e-05 ; 0.400359 -1.695866e-05 7.005250e-05 6.998950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 195 228 + CD_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 1.122011e-06 ; 0.319276 -1.122011e-06 0.000000e+00 6.650705e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 207 + CD_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 5.218214e-07 ; 0.299544 -5.218214e-07 0.000000e+00 2.087557e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 195 208 + CD_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 1.781400e-06 ; 0.331816 -1.781400e-06 0.000000e+00 1.843145e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 195 209 + CD_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 6.907904e-06 ; 0.371489 -6.907904e-06 0.000000e+00 1.056997e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 195 210 + CD_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 1.079125e-05 ; 0.385558 -1.079125e-05 0.000000e+00 2.017094e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 195 211 + CD_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 4.147086e-06 ; 0.356023 -4.147086e-06 0.000000e+00 2.534075e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 195 212 + CD_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 4.569282e-06 ; 0.358911 -4.569282e-06 0.000000e+00 2.776983e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 195 213 + CD_GB_1_Protein_27 C_GB_1_Protein_29 1 0.000000e+00 2.995093e-06 ; 0.346498 -2.995093e-06 0.000000e+00 1.479385e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 214 + CD_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 1.254730e-06 ; 0.322265 -1.254730e-06 0.000000e+00 8.643947e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 195 215 + CD_GB_1_Protein_27 CA_GB_1_Protein_30 1 0.000000e+00 1.641155e-05 ; 0.399266 -1.641155e-05 0.000000e+00 3.312227e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 195 217 + CD_GB_1_Protein_27 CB_GB_1_Protein_30 1 0.000000e+00 7.811260e-06 ; 0.375313 -7.811260e-06 0.000000e+00 2.750330e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 218 + CD_GB_1_Protein_27 CG_GB_1_Protein_30 1 0.000000e+00 2.871613e-06 ; 0.345285 -2.871613e-06 0.000000e+00 1.026580e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 219 + CD_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 3.361701e-06 ; 0.349848 -3.361701e-06 0.000000e+00 4.377447e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 220 + CD_GB_1_Protein_27 CD2_GB_1_Protein_30 1 0.000000e+00 3.282342e-06 ; 0.349153 -3.282342e-06 0.000000e+00 3.461262e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 221 + CD_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 2.672720e-06 ; 0.343225 -2.672720e-06 0.000000e+00 8.017972e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 222 + CD_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 2.365616e-06 ; 0.339752 -2.365616e-06 0.000000e+00 5.827650e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 223 + CD_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 2.061741e-06 ; 0.335882 -2.061741e-06 0.000000e+00 7.426322e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 224 + CD_GB_1_Protein_27 CA_GB_1_Protein_31 1 0.000000e+00 1.377309e-05 ; 0.393477 -1.377309e-05 7.005250e-05 6.998950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 195 228 CD_GB_1_Protein_27 CB_GB_1_Protein_31 1 2.334719e-03 1.905953e-05 ; 0.448724 7.149851e-02 1.669014e-02 1.608495e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 229 CD_GB_1_Protein_27 CG_GB_1_Protein_31 1 3.277085e-03 1.943048e-05 ; 0.425434 1.381758e-01 2.916713e-01 3.171947e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 230 CD_GB_1_Protein_27 CD_GB_1_Protein_31 1 2.018625e-03 7.300351e-06 ; 0.391785 1.395429e-01 4.583344e-01 4.766370e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 231 CD_GB_1_Protein_27 CE_GB_1_Protein_31 1 1.066893e-03 2.028900e-06 ; 0.351984 1.402560e-01 5.779031e-01 5.871200e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 232 CD_GB_1_Protein_27 NZ_GB_1_Protein_31 1 4.757966e-04 4.207064e-07 ; 0.309808 1.345251e-01 4.469836e-01 5.477747e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 195 233 + CD_GB_1_Protein_27 CG_GB_1_Protein_32 1 0.000000e+00 6.450350e-06 ; 0.369373 -6.450350e-06 0.000000e+00 5.270625e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 239 + CD_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 2.760126e-06 ; 0.344147 -2.760126e-06 0.000000e+00 7.409150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 195 242 + CD_GB_1_Protein_27 CZ_GB_1_Protein_33 1 0.000000e+00 2.673082e-06 ; 0.343229 -2.673082e-06 0.000000e+00 5.705000e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 253 + CD_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 1.265930e-06 ; 0.322503 -1.265930e-06 0.000000e+00 1.054455e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 195 254 CD_GB_1_Protein_27 CB_GB_1_Protein_43 1 2.571640e-03 1.922756e-05 ; 0.442200 8.598769e-02 7.628485e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 195 320 - CD_GB_1_Protein_27 CD1_GB_1_Protein_43 1 0.000000e+00 3.474372e-06 ; 0.350811 -3.474372e-06 3.427500e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 322 CD_GB_1_Protein_27 CD2_GB_1_Protein_43 1 2.352473e-03 1.305112e-05 ; 0.420747 1.060087e-01 1.468756e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 323 CD_GB_1_Protein_27 CE3_GB_1_Protein_43 1 3.232430e-03 1.383221e-05 ; 0.402928 1.888455e-01 2.208587e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 326 CD_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 3.256878e-03 1.344483e-05 ; 0.400521 1.972366e-01 2.906415e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 328 CD_GB_1_Protein_27 CH2_GB_1_Protein_43 1 2.603282e-03 1.332310e-05 ; 0.415127 1.271677e-01 2.935172e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 329 - CD_GB_1_Protein_27 CG_GB_1_Protein_52 1 0.000000e+00 3.847637e-06 ; 0.353807 -3.847637e-06 1.135750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 398 CD_GB_1_Protein_27 CD2_GB_1_Protein_52 1 3.561155e-03 1.805956e-05 ; 0.414495 1.755556e-01 1.429737e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 400 CD_GB_1_Protein_27 CE2_GB_1_Protein_52 1 2.383048e-03 6.340983e-06 ; 0.372252 2.238973e-01 6.953825e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 402 CD_GB_1_Protein_27 CZ_GB_1_Protein_52 1 3.179501e-03 1.286190e-05 ; 0.399170 1.964955e-01 2.836783e-01 1.712500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 195 403 @@ -7807,22 +9925,39 @@ OE1_GB_1_Protein_27 C_GB_1_Protein_27 1 0.000000e+00 1.190968e-06 ; 0.3208 OE1_GB_1_Protein_27 O_GB_1_Protein_27 1 0.000000e+00 1.565733e-05 ; 0.397704 -1.565733e-05 8.782609e-02 1.161093e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 199 OE1_GB_1_Protein_27 N_GB_1_Protein_28 1 0.000000e+00 5.801276e-07 ; 0.302199 -5.801276e-07 1.941230e-03 1.561324e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 196 200 OE1_GB_1_Protein_27 CA_GB_1_Protein_28 1 0.000000e+00 1.057425e-05 ; 0.384906 -1.057425e-05 4.669687e-03 1.181757e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 196 201 -OE1_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 2.040857e-06 ; 0.335597 -2.040857e-06 4.250475e-04 2.923862e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 202 +OE1_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 2.025193e-06 ; 0.335381 -2.025193e-06 4.250475e-04 2.923862e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 202 OE1_GB_1_Protein_27 CG_GB_1_Protein_28 1 0.000000e+00 1.916448e-06 ; 0.333842 -1.916448e-06 6.332095e-03 5.892708e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 203 OE1_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 1.468839e-06 ; 0.326524 -1.468839e-06 8.634262e-03 2.618040e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 204 OE1_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 6.648464e-07 ; 0.305652 -6.648464e-07 9.736095e-03 2.730697e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 205 OE1_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 6.690901e-08 ; 0.252420 -6.690901e-08 1.006299e-02 1.466427e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 196 206 -OE1_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 208 -OE1_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 215 -OE1_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 226 +OE1_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 8.254334e-07 ; 0.311212 -8.254334e-07 0.000000e+00 2.747315e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 207 +OE1_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 4.713559e-06 ; 0.359842 -4.713559e-06 0.000000e+00 4.407554e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 208 +OE1_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 4.137384e-07 ; 0.293806 -4.137384e-07 0.000000e+00 7.540500e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 196 209 +OE1_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 4.229439e-06 ; 0.356607 -4.229439e-06 0.000000e+00 3.325600e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 196 210 +OE1_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 9.459867e-06 ; 0.381350 -9.459867e-06 0.000000e+00 1.001283e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 196 211 +OE1_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 8.174942e-06 ; 0.376739 -8.174942e-06 0.000000e+00 1.070017e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 196 212 +OE1_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 6.327114e-06 ; 0.368780 -6.327114e-06 0.000000e+00 1.364499e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 196 213 +OE1_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 8.097365e-06 ; 0.376440 -8.097365e-06 0.000000e+00 1.449772e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 215 +OE1_GB_1_Protein_27 CA_GB_1_Protein_30 1 0.000000e+00 3.913056e-06 ; 0.354304 -3.913056e-06 0.000000e+00 1.612962e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 196 217 +OE1_GB_1_Protein_27 CB_GB_1_Protein_30 1 0.000000e+00 1.835515e-06 ; 0.332644 -1.835515e-06 0.000000e+00 1.196032e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 218 +OE1_GB_1_Protein_27 CG_GB_1_Protein_30 1 0.000000e+00 7.177704e-07 ; 0.307609 -7.177704e-07 0.000000e+00 7.976275e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 219 +OE1_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 8.008023e-07 ; 0.310428 -8.008023e-07 0.000000e+00 2.070280e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 220 +OE1_GB_1_Protein_27 CD2_GB_1_Protein_30 1 0.000000e+00 7.763315e-07 ; 0.309626 -7.763315e-07 0.000000e+00 1.562965e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 221 +OE1_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 8.628417e-07 ; 0.312364 -8.628417e-07 0.000000e+00 4.222120e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 222 +OE1_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 8.388655e-07 ; 0.311631 -8.388655e-07 0.000000e+00 3.205665e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 223 +OE1_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 8.631782e-07 ; 0.312374 -8.631782e-07 0.000000e+00 4.238470e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 224 +OE1_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.766916e-06 ; 0.344218 -2.766916e-06 0.000000e+00 1.336325e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 226 OE1_GB_1_Protein_27 CG_GB_1_Protein_31 1 5.760497e-04 8.622795e-07 ; 0.338219 9.620816e-02 4.818520e-02 2.068870e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 230 OE1_GB_1_Protein_27 CD_GB_1_Protein_31 1 6.568716e-04 8.427721e-07 ; 0.329639 1.279944e-01 1.825458e-01 2.770057e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 231 OE1_GB_1_Protein_27 CE_GB_1_Protein_31 1 3.951871e-04 2.984500e-07 ; 0.301771 1.308199e-01 3.036151e-01 4.200370e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 232 OE1_GB_1_Protein_27 NZ_GB_1_Protein_31 1 9.012202e-05 1.590353e-08 ; 0.236834 1.276757e-01 2.573474e-01 3.946070e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 196 233 -OE1_GB_1_Protein_27 O_GB_1_Protein_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 235 -OE1_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 241 +OE1_GB_1_Protein_27 O_GB_1_Protein_31 1 0.000000e+00 2.688332e-06 ; 0.343392 -2.688332e-06 0.000000e+00 1.041952e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 235 +OE1_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 2.681830e-06 ; 0.343323 -2.681830e-06 0.000000e+00 1.020720e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 241 +OE1_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 6.776840e-07 ; 0.306139 -6.776840e-07 0.000000e+00 5.051150e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 196 242 OE1_GB_1_Protein_27 O_GB_1_Protein_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 244 +OE1_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 3.095135e-07 ; 0.286785 -3.095135e-07 0.000000e+00 6.833475e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 196 254 OE1_GB_1_Protein_27 O_GB_1_Protein_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 256 +OE1_GB_1_Protein_27 CB_GB_1_Protein_34 1 0.000000e+00 1.291252e-06 ; 0.323036 -1.291252e-06 0.000000e+00 7.292800e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 196 259 OE1_GB_1_Protein_27 O_GB_1_Protein_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 261 OE1_GB_1_Protein_27 OD1_GB_1_Protein_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 266 OE1_GB_1_Protein_27 O_GB_1_Protein_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 269 @@ -7840,16 +9975,12 @@ OE1_GB_1_Protein_27 O_GB_1_Protein_41 1 0.000000e+00 2.428469e-06 ; 0.4398 OE1_GB_1_Protein_27 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 196 314 OE1_GB_1_Protein_27 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 196 315 OE1_GB_1_Protein_27 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 317 -OE1_GB_1_Protein_27 CA_GB_1_Protein_43 1 0.000000e+00 4.939148e-06 ; 0.361247 -4.939148e-06 1.242250e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 196 319 OE1_GB_1_Protein_27 CB_GB_1_Protein_43 1 9.578446e-04 2.586445e-06 ; 0.373165 8.868024e-02 8.331078e-03 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 320 OE1_GB_1_Protein_27 CD2_GB_1_Protein_43 1 7.100928e-04 1.372177e-06 ; 0.352925 9.186711e-02 9.246742e-03 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 323 -OE1_GB_1_Protein_27 CE2_GB_1_Protein_43 1 0.000000e+00 6.789236e-07 ; 0.306186 -6.789236e-07 4.101975e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 325 OE1_GB_1_Protein_27 CE3_GB_1_Protein_43 1 5.630092e-04 5.467660e-07 ; 0.314689 1.449337e-01 5.249283e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 326 -OE1_GB_1_Protein_27 CZ2_GB_1_Protein_43 1 0.000000e+00 7.604545e-07 ; 0.309093 -7.604545e-07 1.607875e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 327 OE1_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 7.455121e-04 1.076126e-06 ; 0.336177 1.291178e-01 3.128567e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 328 -OE1_GB_1_Protein_27 O_GB_1_Protein_43 1 0.000000e+00 2.825926e-06 ; 0.344823 -2.825926e-06 1.299975e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 196 331 +OE1_GB_1_Protein_27 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 331 OE1_GB_1_Protein_27 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 338 -OE1_GB_1_Protein_27 CB_GB_1_Protein_45 1 0.000000e+00 2.002565e-06 ; 0.335067 -2.002565e-06 7.968000e-05 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 196 341 OE1_GB_1_Protein_27 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 350 OE1_GB_1_Protein_27 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 196 355 OE1_GB_1_Protein_27 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 196 356 @@ -7862,7 +9993,6 @@ OE1_GB_1_Protein_27 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.4398 OE1_GB_1_Protein_27 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 387 OE1_GB_1_Protein_27 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 394 OE1_GB_1_Protein_27 CD2_GB_1_Protein_52 1 1.209787e-03 2.758783e-06 ; 0.362801 1.326296e-01 3.509538e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 400 -OE1_GB_1_Protein_27 CE1_GB_1_Protein_52 1 0.000000e+00 9.733922e-07 ; 0.315518 -9.733922e-07 1.393000e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 401 OE1_GB_1_Protein_27 CE2_GB_1_Protein_52 1 8.743658e-04 9.825953e-07 ; 0.322439 1.945144e-01 2.658721e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 402 OE1_GB_1_Protein_27 CZ_GB_1_Protein_52 1 9.925320e-04 1.622320e-06 ; 0.343214 1.518072e-01 6.573197e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 196 403 OE1_GB_1_Protein_27 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 196 405 @@ -7878,21 +10008,38 @@ OE2_GB_1_Protein_27 C_GB_1_Protein_27 1 0.000000e+00 1.590914e-06 ; 0.3287 OE2_GB_1_Protein_27 O_GB_1_Protein_27 1 0.000000e+00 6.468683e-06 ; 0.369460 -6.468683e-06 9.806060e-02 1.122414e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 199 OE2_GB_1_Protein_27 N_GB_1_Protein_28 1 0.000000e+00 2.118441e-06 ; 0.336642 -2.118441e-06 1.402492e-03 1.702089e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 197 200 OE2_GB_1_Protein_27 CA_GB_1_Protein_28 1 0.000000e+00 2.508937e-06 ; 0.341421 -2.508937e-06 4.189342e-03 1.134584e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 201 -OE2_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 2.113987e-06 ; 0.336583 -2.113987e-06 2.838075e-04 2.755617e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 202 +OE2_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 2.012617e-06 ; 0.335207 -2.012617e-06 2.838075e-04 2.755617e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 202 OE2_GB_1_Protein_27 CG_GB_1_Protein_28 1 0.000000e+00 7.710426e-06 ; 0.374907 -7.710426e-06 7.569087e-03 3.893892e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 203 OE2_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 1.418733e-06 ; 0.325581 -1.418733e-06 1.022364e-02 2.321013e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 204 OE2_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 6.820985e-07 ; 0.306305 -6.820985e-07 1.168324e-02 2.746782e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 205 OE2_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 6.690901e-08 ; 0.252420 -6.690901e-08 1.135980e-02 2.964705e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 197 206 -OE2_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 208 -OE2_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 215 -OE2_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 226 +OE2_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 8.303673e-07 ; 0.311367 -8.303673e-07 0.000000e+00 2.907520e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 207 +OE2_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 4.433596e-06 ; 0.358011 -4.433596e-06 0.000000e+00 3.938183e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 208 +OE2_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 3.944874e-07 ; 0.292642 -3.944874e-07 0.000000e+00 5.151375e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 197 209 +OE2_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 4.354246e-06 ; 0.357473 -4.354246e-06 0.000000e+00 4.424195e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 210 +OE2_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 3.127679e-06 ; 0.347751 -3.127679e-06 0.000000e+00 9.387795e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 211 +OE2_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 1.983997e-06 ; 0.334807 -1.983997e-06 0.000000e+00 1.286765e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 197 212 +OE2_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 3.548901e-06 ; 0.351432 -3.548901e-06 0.000000e+00 1.441242e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 197 213 +OE2_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 5.939870e-06 ; 0.366844 -5.939870e-06 0.000000e+00 1.697594e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 215 +OE2_GB_1_Protein_27 CA_GB_1_Protein_30 1 0.000000e+00 4.103329e-06 ; 0.355709 -4.103329e-06 0.000000e+00 2.492367e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 217 +OE2_GB_1_Protein_27 CB_GB_1_Protein_30 1 0.000000e+00 1.905523e-06 ; 0.333683 -1.905523e-06 0.000000e+00 1.663525e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 218 +OE2_GB_1_Protein_27 CG_GB_1_Protein_30 1 0.000000e+00 7.340722e-07 ; 0.308185 -7.340722e-07 0.000000e+00 9.618925e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 219 +OE2_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 8.353135e-07 ; 0.311521 -8.353135e-07 0.000000e+00 3.077500e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 220 +OE2_GB_1_Protein_27 CD2_GB_1_Protein_30 1 0.000000e+00 8.459811e-07 ; 0.311851 -8.459811e-07 0.000000e+00 3.478695e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 221 +OE2_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 1.926366e-06 ; 0.333986 -1.926366e-06 0.000000e+00 6.756102e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 222 +OE2_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 1.107454e-06 ; 0.318929 -1.107454e-06 0.000000e+00 5.302735e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 223 +OE2_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 6.820227e-07 ; 0.306302 -6.820227e-07 0.000000e+00 5.367760e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 224 +OE2_GB_1_Protein_27 O_GB_1_Protein_30 1 0.000000e+00 2.832596e-06 ; 0.344891 -2.832596e-06 0.000000e+00 1.645250e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 226 +OE2_GB_1_Protein_27 CA_GB_1_Protein_31 1 0.000000e+00 3.444830e-06 ; 0.350561 -3.444830e-06 0.000000e+00 5.527900e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 228 OE2_GB_1_Protein_27 CG_GB_1_Protein_31 1 6.806311e-04 1.042365e-06 ; 0.339509 1.111076e-01 4.957478e-02 1.307222e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 230 OE2_GB_1_Protein_27 CD_GB_1_Protein_31 1 6.938970e-04 9.552258e-07 ; 0.333530 1.260155e-01 1.902100e-01 3.079437e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 231 OE2_GB_1_Protein_27 CE_GB_1_Protein_31 1 3.829695e-04 2.895512e-07 ; 0.301828 1.266319e-01 3.108786e-01 4.932532e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 232 OE2_GB_1_Protein_27 NZ_GB_1_Protein_31 1 9.054886e-05 1.653678e-08 ; 0.238192 1.239524e-01 2.610421e-01 4.521335e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 197 233 -OE2_GB_1_Protein_27 O_GB_1_Protein_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 235 -OE2_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 241 +OE2_GB_1_Protein_27 O_GB_1_Protein_31 1 0.000000e+00 2.733867e-06 ; 0.343873 -2.733867e-06 0.000000e+00 1.203552e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 235 +OE2_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 2.522608e-06 ; 0.341576 -2.522608e-06 0.000000e+00 6.165275e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 241 +OE2_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 6.926465e-07 ; 0.306697 -6.926465e-07 0.000000e+00 5.998875e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 197 242 OE2_GB_1_Protein_27 O_GB_1_Protein_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 244 +OE2_GB_1_Protein_27 OH_GB_1_Protein_33 1 0.000000e+00 3.067500e-07 ; 0.286571 -3.067500e-07 0.000000e+00 6.357250e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 197 254 OE2_GB_1_Protein_27 O_GB_1_Protein_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 256 OE2_GB_1_Protein_27 O_GB_1_Protein_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 261 OE2_GB_1_Protein_27 OD1_GB_1_Protein_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 266 @@ -7911,14 +10058,11 @@ OE2_GB_1_Protein_27 O_GB_1_Protein_41 1 0.000000e+00 2.428469e-06 ; 0.4398 OE2_GB_1_Protein_27 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 197 314 OE2_GB_1_Protein_27 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 197 315 OE2_GB_1_Protein_27 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 317 -OE2_GB_1_Protein_27 CA_GB_1_Protein_43 1 0.000000e+00 4.547840e-06 ; 0.358771 -4.547840e-06 3.040000e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 197 319 OE2_GB_1_Protein_27 CB_GB_1_Protein_43 1 1.192240e-03 4.311497e-06 ; 0.391782 8.242128e-02 6.788242e-03 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 197 320 OE2_GB_1_Protein_27 CD2_GB_1_Protein_43 1 8.431657e-04 2.148096e-06 ; 0.369564 8.273938e-02 6.859267e-03 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 323 -OE2_GB_1_Protein_27 CE2_GB_1_Protein_43 1 0.000000e+00 7.663293e-07 ; 0.309291 -7.663293e-07 1.502950e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 325 OE2_GB_1_Protein_27 CE3_GB_1_Protein_43 1 8.878000e-04 1.393747e-06 ; 0.340914 1.413795e-01 4.672951e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 326 -OE2_GB_1_Protein_27 CZ2_GB_1_Protein_43 1 0.000000e+00 1.191481e-06 ; 0.320878 -1.191481e-06 1.137500e-06 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 327 OE2_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 4.625062e-04 4.195168e-07 ; 0.311128 1.274752e-01 2.964852e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 328 -OE2_GB_1_Protein_27 O_GB_1_Protein_43 1 0.000000e+00 2.607995e-06 ; 0.342525 -2.607995e-06 2.591925e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 197 331 +OE2_GB_1_Protein_27 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 331 OE2_GB_1_Protein_27 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 338 OE2_GB_1_Protein_27 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 350 OE2_GB_1_Protein_27 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 197 355 @@ -7932,7 +10076,6 @@ OE2_GB_1_Protein_27 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.4398 OE2_GB_1_Protein_27 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 387 OE2_GB_1_Protein_27 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 394 OE2_GB_1_Protein_27 CD2_GB_1_Protein_52 1 1.224453e-03 2.777286e-06 ; 0.362476 1.349596e-01 3.787573e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 400 -OE2_GB_1_Protein_27 CE1_GB_1_Protein_52 1 0.000000e+00 7.421820e-07 ; 0.308467 -7.421820e-07 1.983400e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 401 OE2_GB_1_Protein_27 CE2_GB_1_Protein_52 1 7.731592e-04 7.687957e-07 ; 0.315930 1.943869e-01 2.647654e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 402 OE2_GB_1_Protein_27 CZ_GB_1_Protein_52 1 8.917997e-04 1.289378e-06 ; 0.336268 1.542036e-01 7.109367e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 197 403 OE2_GB_1_Protein_27 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 197 405 @@ -7954,11 +10097,16 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 3.194456e-05 ; 0.422052 -3.194456e-05 2.373762e-02 1.182426e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 198 212 C_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 3.224186e-05 ; 0.422378 -3.224186e-05 6.031383e-02 1.667419e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 198 213 C_GB_1_Protein_27 C_GB_1_Protein_29 1 2.038724e-03 9.356746e-06 ; 0.407657 1.110534e-01 9.657259e-01 2.551015e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 214 + C_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 6.018313e-07 ; 0.303126 -6.018313e-07 0.000000e+00 2.244059e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 198 215 C_GB_1_Protein_27 N_GB_1_Protein_30 1 1.152563e-03 1.693434e-06 ; 0.337171 1.961106e-01 9.997682e-01 1.633205e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 198 216 C_GB_1_Protein_27 CA_GB_1_Protein_30 1 3.043581e-03 1.246820e-05 ; 0.400009 1.857402e-01 9.999980e-01 2.293562e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 198 217 C_GB_1_Protein_27 CB_GB_1_Protein_30 1 2.350484e-03 7.488938e-06 ; 0.383599 1.844313e-01 9.994409e-01 2.392595e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 198 218 C_GB_1_Protein_27 CG_GB_1_Protein_30 1 4.505473e-03 2.749552e-05 ; 0.427484 1.845690e-01 1.920186e-01 1.520250e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 219 + C_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 2.894617e-06 ; 0.345514 -2.894617e-06 0.000000e+00 1.098897e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 220 C_GB_1_Protein_27 CD2_GB_1_Protein_30 1 3.373838e-03 1.996045e-05 ; 0.425279 1.425667e-01 1.417027e-01 1.334790e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 221 + C_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 3.285067e-06 ; 0.349177 -3.285067e-06 0.000000e+00 3.489282e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 222 + C_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 3.233030e-06 ; 0.348712 -3.233030e-06 0.000000e+00 2.991315e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 223 + C_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 3.169343e-06 ; 0.348135 -3.169343e-06 0.000000e+00 2.477510e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 224 C_GB_1_Protein_27 C_GB_1_Protein_30 1 4.985512e-03 2.683121e-05 ; 0.418622 2.315897e-01 8.944104e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 225 C_GB_1_Protein_27 N_GB_1_Protein_31 1 1.847821e-03 3.633690e-06 ; 0.353955 2.349157e-01 9.972445e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 198 227 C_GB_1_Protein_27 CA_GB_1_Protein_31 1 6.219285e-03 4.116441e-05 ; 0.433308 2.349087e-01 9.970169e-01 2.400400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 198 228 @@ -7967,31 +10115,33 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_27 CD_GB_1_Protein_31 1 3.641980e-03 1.583200e-05 ; 0.403986 2.094495e-01 4.334221e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 198 231 C_GB_1_Protein_27 CE_GB_1_Protein_31 1 2.718738e-03 9.505316e-06 ; 0.389583 1.944053e-01 2.649253e-01 2.244825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 198 232 C_GB_1_Protein_27 NZ_GB_1_Protein_31 1 1.012916e-03 2.189185e-06 ; 0.359571 1.171666e-01 2.115980e-02 2.549550e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 198 233 - C_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 2.907610e-06 ; 0.345643 -2.907610e-06 1.826425e-04 1.996825e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 198 242 - C_GB_1_Protein_27 CE3_GB_1_Protein_43 1 0.000000e+00 2.729254e-06 ; 0.343825 -2.729254e-06 3.108500e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 326 C_GB_1_Protein_27 CZ3_GB_1_Protein_43 1 3.610274e-03 1.775178e-05 ; 0.412367 1.835602e-01 1.857835e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 328 C_GB_1_Protein_27 CH2_GB_1_Protein_43 1 3.277836e-03 1.422304e-05 ; 0.403863 1.888523e-01 2.209078e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 329 - C_GB_1_Protein_27 CE1_GB_1_Protein_52 1 0.000000e+00 2.786524e-06 ; 0.344420 -2.786524e-06 2.623925e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 401 C_GB_1_Protein_27 CZ_GB_1_Protein_52 1 1.989353e-03 1.382214e-05 ; 0.436828 7.157942e-02 4.760882e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 198 403 O_GB_1_Protein_27 O_GB_1_Protein_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 199 O_GB_1_Protein_27 CB_GB_1_Protein_28 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999849e-01 9.999577e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 202 O_GB_1_Protein_27 CG_GB_1_Protein_28 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.780859e-01 6.543164e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 203 O_GB_1_Protein_27 CD_GB_1_Protein_28 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.485971e-02 1.660977e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 204 - O_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 2.567211e-06 ; 0.342075 -2.567211e-06 2.039575e-04 4.184489e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 205 + O_GB_1_Protein_27 CE_GB_1_Protein_28 1 0.000000e+00 2.355380e-06 ; 0.339629 -2.355380e-06 2.039575e-04 4.184489e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 205 + O_GB_1_Protein_27 NZ_GB_1_Protein_28 1 0.000000e+00 1.362752e-06 ; 0.324490 -1.362752e-06 0.000000e+00 1.159039e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 199 206 O_GB_1_Protein_27 C_GB_1_Protein_28 1 0.000000e+00 4.588219e-07 ; 0.296349 -4.588219e-07 1.000000e+00 9.801764e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 207 O_GB_1_Protein_27 O_GB_1_Protein_28 1 0.000000e+00 3.041062e-06 ; 0.346938 -3.041062e-06 1.000000e+00 8.647170e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 199 208 O_GB_1_Protein_27 N_GB_1_Protein_29 1 0.000000e+00 1.343339e-06 ; 0.324102 -1.343339e-06 9.998946e-01 5.897455e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 199 209 O_GB_1_Protein_27 CA_GB_1_Protein_29 1 0.000000e+00 4.072599e-06 ; 0.355486 -4.072599e-06 9.948104e-01 4.445197e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 199 210 O_GB_1_Protein_27 CB_GB_1_Protein_29 1 0.000000e+00 3.524752e-05 ; 0.425527 -3.524752e-05 7.668871e-02 2.565097e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 199 211 - O_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 3.737077e-06 ; 0.352948 -3.737077e-06 1.057500e-05 1.402685e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 199 212 - O_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 3.740737e-06 ; 0.352977 -3.740737e-06 1.544800e-04 1.851244e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 199 213 + O_GB_1_Protein_27 CG1_GB_1_Protein_29 1 0.000000e+00 3.000184e-06 ; 0.346547 -3.000184e-06 1.057500e-05 1.402685e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 199 212 + O_GB_1_Protein_27 CG2_GB_1_Protein_29 1 0.000000e+00 3.528334e-06 ; 0.351262 -3.528334e-06 1.544800e-04 1.851244e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 199 213 O_GB_1_Protein_27 C_GB_1_Protein_29 1 1.019714e-03 2.089000e-06 ; 0.356377 1.244394e-01 8.912390e-01 1.519249e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 214 O_GB_1_Protein_27 O_GB_1_Protein_29 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.043017e-01 5.499294e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 199 215 O_GB_1_Protein_27 N_GB_1_Protein_30 1 3.365001e-04 1.521010e-07 ; 0.277029 1.861137e-01 9.962353e-01 2.257175e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 199 216 O_GB_1_Protein_27 CA_GB_1_Protein_30 1 8.210228e-04 9.805810e-07 ; 0.325728 1.718569e-01 9.997197e-01 3.611440e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 199 217 O_GB_1_Protein_27 CB_GB_1_Protein_30 1 7.407119e-04 8.289125e-07 ; 0.322213 1.654741e-01 9.964618e-01 4.435742e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 218 O_GB_1_Protein_27 CG_GB_1_Protein_30 1 1.992998e-03 6.640704e-06 ; 0.386472 1.495339e-01 8.625389e-02 6.468525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 219 + O_GB_1_Protein_27 CD1_GB_1_Protein_30 1 0.000000e+00 1.028712e-06 ; 0.316975 -1.028712e-06 0.000000e+00 2.987570e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 220 O_GB_1_Protein_27 CD2_GB_1_Protein_30 1 0.000000e+00 1.090970e-05 ; 0.385909 -1.090970e-05 1.312119e-02 3.184512e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 221 + O_GB_1_Protein_27 CE1_GB_1_Protein_30 1 0.000000e+00 1.440831e-06 ; 0.326000 -1.440831e-06 0.000000e+00 5.506600e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 222 + O_GB_1_Protein_27 CE2_GB_1_Protein_30 1 0.000000e+00 8.060074e-06 ; 0.376295 -8.060074e-06 0.000000e+00 5.070900e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 223 + O_GB_1_Protein_27 CZ_GB_1_Protein_30 1 0.000000e+00 3.459216e-06 ; 0.350683 -3.459216e-06 0.000000e+00 4.729512e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 224 O_GB_1_Protein_27 C_GB_1_Protein_30 1 1.022308e-03 1.155512e-06 ; 0.322749 2.261146e-01 9.952470e-01 6.091100e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 225 O_GB_1_Protein_27 O_GB_1_Protein_30 1 4.046972e-03 2.341778e-05 ; 0.423711 1.748456e-01 7.957852e-01 2.606915e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 199 226 O_GB_1_Protein_27 N_GB_1_Protein_31 1 1.990961e-04 4.340521e-08 ; 0.245328 2.283092e-01 9.999738e-01 5.695950e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 199 227 @@ -8003,10 +10153,7 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_27 NZ_GB_1_Protein_31 1 2.565285e-04 1.710552e-07 ; 0.295574 9.617786e-02 1.064749e-02 4.408900e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 199 233 O_GB_1_Protein_27 C_GB_1_Protein_31 1 1.694296e-03 6.301834e-06 ; 0.393622 1.138811e-01 1.900300e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 199 234 O_GB_1_Protein_27 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 235 - O_GB_1_Protein_27 CA_GB_1_Protein_32 1 0.000000e+00 4.568203e-06 ; 0.358904 -4.568203e-06 2.123550e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 199 237 - O_GB_1_Protein_27 CG_GB_1_Protein_32 1 0.000000e+00 2.074735e-06 ; 0.336057 -2.074735e-06 3.652725e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 199 239 - O_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 3.200178e-06 ; 0.348416 -3.200178e-06 2.739475e-04 2.047850e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 199 241 - O_GB_1_Protein_27 NE2_GB_1_Protein_32 1 0.000000e+00 8.716710e-07 ; 0.312629 -8.716710e-07 3.007675e-04 2.498725e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 199 242 + O_GB_1_Protein_27 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 241 O_GB_1_Protein_27 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 244 O_GB_1_Protein_27 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 256 O_GB_1_Protein_27 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 199 261 @@ -8058,16 +10205,21 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 9.508602e-06 ; 0.381513 -9.508602e-06 3.056849e-02 7.828288e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 200 212 N_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 7.480740e-06 ; 0.373963 -7.480740e-06 1.307007e-01 1.438226e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 200 213 N_GB_1_Protein_28 C_GB_1_Protein_29 1 1.447019e-03 6.985233e-06 ; 0.411103 7.493896e-02 4.704616e-01 4.051286e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 214 + N_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 2.876537e-07 ; 0.285040 -2.876537e-07 0.000000e+00 1.805567e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 200 215 N_GB_1_Protein_28 N_GB_1_Protein_30 1 1.909837e-03 5.502936e-06 ; 0.377224 1.657059e-01 8.908325e-01 3.935567e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 200 216 N_GB_1_Protein_28 CA_GB_1_Protein_30 1 6.963177e-03 6.911397e-05 ; 0.463582 1.753836e-01 7.687967e-01 2.474550e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 200 217 N_GB_1_Protein_28 CB_GB_1_Protein_30 1 4.753098e-03 3.685152e-05 ; 0.444884 1.532633e-01 6.893954e-02 4.381775e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 200 218 + N_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 1.524246e-06 ; 0.327533 -1.524246e-06 0.000000e+00 4.967550e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 220 + N_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 1.682453e-06 ; 0.330239 -1.682453e-06 0.000000e+00 1.112912e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 221 + N_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 1.803819e-06 ; 0.332162 -1.803819e-06 0.000000e+00 2.066340e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 222 + N_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 1.845517e-06 ; 0.332795 -1.845517e-06 0.000000e+00 2.555840e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 223 + N_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 1.746257e-06 ; 0.331265 -1.746257e-06 0.000000e+00 1.540785e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 200 224 N_GB_1_Protein_28 N_GB_1_Protein_31 1 2.374989e-03 9.020111e-06 ; 0.394995 1.563333e-01 7.622458e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 200 227 N_GB_1_Protein_28 CA_GB_1_Protein_31 1 8.502699e-03 9.393547e-05 ; 0.471931 1.924084e-01 2.481678e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 200 228 N_GB_1_Protein_28 CB_GB_1_Protein_31 1 5.355664e-03 3.255749e-05 ; 0.427208 2.202499e-01 6.171520e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 200 229 N_GB_1_Protein_28 CG_GB_1_Protein_31 1 4.452947e-03 2.555186e-05 ; 0.423119 1.940048e-01 2.614757e-01 3.110250e-05 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 200 230 N_GB_1_Protein_28 CD_GB_1_Protein_31 1 3.785904e-03 2.053251e-05 ; 0.419159 1.745168e-01 1.381957e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 200 231 N_GB_1_Protein_28 CE_GB_1_Protein_31 1 1.978497e-03 6.501280e-06 ; 0.385577 1.505262e-01 6.303360e-02 2.302775e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 200 232 - N_GB_1_Protein_28 NE2_GB_1_Protein_32 1 0.000000e+00 1.874185e-06 ; 0.333223 -1.874185e-06 7.047750e-05 2.000750e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 200 242 CA_GB_1_Protein_28 CE_GB_1_Protein_28 1 0.000000e+00 5.231883e-05 ; 0.439766 -5.231883e-05 9.999929e-01 9.999887e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 201 205 CA_GB_1_Protein_28 NZ_GB_1_Protein_28 1 0.000000e+00 3.318183e-05 ; 0.423391 -3.318183e-05 4.048740e-01 6.135547e-01 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 201 206 CA_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 8.235635e-05 ; 0.456711 -8.235635e-05 1.000000e+00 9.999939e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 201 211 @@ -8078,7 +10230,14 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 2.960305e-06 ; 0.346161 -2.960305e-06 9.999982e-01 4.588193e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 201 216 CA_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 2.098801e-05 ; 0.407534 -2.098801e-05 9.999974e-01 4.442126e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 201 217 CA_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 4.304530e-05 ; 0.432674 -4.304530e-05 7.147839e-01 1.230976e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 201 218 + CA_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 7.563184e-06 ; 0.374305 -7.563184e-06 0.000000e+00 1.961201e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 219 + CA_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 1.105254e-05 ; 0.386327 -1.105254e-05 0.000000e+00 5.420081e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 220 + CA_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 1.113780e-05 ; 0.386575 -1.113780e-05 0.000000e+00 5.712815e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 221 + CA_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 1.130656e-05 ; 0.387059 -1.130656e-05 0.000000e+00 6.023751e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 222 + CA_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 1.185544e-05 ; 0.388591 -1.185544e-05 0.000000e+00 5.691403e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 223 + CA_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 9.905517e-06 ; 0.382816 -9.905517e-06 0.000000e+00 3.903228e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 224 CA_GB_1_Protein_28 C_GB_1_Protein_30 1 5.564832e-03 7.161685e-05 ; 0.484091 1.081008e-01 6.833778e-01 1.988283e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 225 + CA_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 2.852972e-06 ; 0.345097 -2.852972e-06 0.000000e+00 2.652389e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 201 226 CA_GB_1_Protein_28 N_GB_1_Protein_31 1 3.177616e-03 1.347562e-05 ; 0.402323 1.873242e-01 9.976242e-01 2.172542e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 201 227 CA_GB_1_Protein_28 CA_GB_1_Protein_31 1 5.116396e-03 4.623419e-05 ; 0.456387 1.415484e-01 9.998087e-01 9.736932e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 201 228 CA_GB_1_Protein_28 CB_GB_1_Protein_31 1 2.123324e-03 7.573989e-06 ; 0.390887 1.488154e-01 9.997800e-01 7.676107e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 201 229 @@ -8087,6 +10246,7 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_28 CE_GB_1_Protein_31 1 2.254450e-03 1.015112e-05 ; 0.406361 1.251721e-01 3.049655e-01 5.075447e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 201 232 CA_GB_1_Protein_28 NZ_GB_1_Protein_31 1 2.845461e-03 2.137741e-05 ; 0.442555 9.468695e-02 8.837272e-02 3.988000e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 201 233 CA_GB_1_Protein_28 C_GB_1_Protein_31 1 9.432500e-03 1.312353e-04 ; 0.490423 1.694895e-01 2.472371e-01 9.650675e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 234 + CA_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 5.050937e-06 ; 0.361921 -5.050937e-06 0.000000e+00 2.410243e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 201 235 CA_GB_1_Protein_28 N_GB_1_Protein_32 1 8.007300e-03 7.575998e-05 ; 0.459895 2.115789e-01 4.646984e-01 1.148750e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 201 236 CA_GB_1_Protein_28 CA_GB_1_Protein_32 1 2.372551e-02 6.856698e-04 ; 0.553966 2.052372e-01 4.949017e-01 5.997425e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 201 237 CA_GB_1_Protein_28 CB_GB_1_Protein_32 1 1.613450e-02 3.133215e-04 ; 0.518449 2.077116e-01 4.094620e-01 3.159875e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 201 238 @@ -8094,44 +10254,75 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_28 CD_GB_1_Protein_32 1 8.032255e-03 9.556160e-05 ; 0.477794 1.687841e-01 1.145590e-01 2.130825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 240 CA_GB_1_Protein_28 OE1_GB_1_Protein_32 1 2.216778e-03 9.967058e-06 ; 0.406263 1.232587e-01 2.582754e-02 2.000575e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 201 241 CA_GB_1_Protein_28 NE2_GB_1_Protein_32 1 3.186977e-03 1.754713e-05 ; 0.420215 1.447078e-01 2.222468e-01 1.951840e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 201 242 - CA_GB_1_Protein_28 CH2_GB_1_Protein_43 1 0.000000e+00 2.287884e-05 ; 0.410474 -2.287884e-05 1.400000e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 201 329 CB_GB_1_Protein_28 NZ_GB_1_Protein_28 1 0.000000e+00 2.418314e-05 ; 0.412375 -2.418314e-05 9.992560e-01 9.992848e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 202 206 CB_GB_1_Protein_28 CA_GB_1_Protein_29 1 0.000000e+00 2.238418e-05 ; 0.409727 -2.238418e-05 9.999963e-01 9.999917e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 210 CB_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 1.757045e-05 ; 0.401543 -1.757045e-05 9.998006e-01 8.894427e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 211 CB_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 1.131389e-05 ; 0.387080 -1.131389e-05 3.536977e-01 8.490248e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 202 212 CB_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 1.609409e-05 ; 0.398617 -1.609409e-05 6.034288e-01 1.914864e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 202 213 CB_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 5.199191e-05 ; 0.439536 -5.199191e-05 5.996825e-02 6.659308e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 214 - CB_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 4.575712e-06 ; 0.358954 -4.575712e-06 6.116250e-05 9.282532e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 202 216 + CB_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 2.115321e-06 ; 0.336600 -2.115321e-06 0.000000e+00 2.970468e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 202 215 + CB_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 3.613611e-06 ; 0.351961 -3.613611e-06 6.116250e-05 9.282532e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 202 216 + CB_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 2.947166e-05 ; 0.419228 -2.947166e-05 0.000000e+00 1.346589e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 217 + CB_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 1.438654e-05 ; 0.394908 -1.438654e-05 0.000000e+00 7.691815e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 218 + CB_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 4.004882e-06 ; 0.354990 -4.004882e-06 0.000000e+00 2.043790e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 219 + CB_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 7.234313e-06 ; 0.372921 -7.234313e-06 0.000000e+00 4.610929e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 220 + CB_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 6.208719e-06 ; 0.368200 -6.208719e-06 0.000000e+00 4.619376e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 221 + CB_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 9.066647e-06 ; 0.380003 -9.066647e-06 0.000000e+00 6.214468e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 222 + CB_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 1.159805e-05 ; 0.387881 -1.159805e-05 0.000000e+00 5.823413e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 223 + CB_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 8.233265e-06 ; 0.376962 -8.233265e-06 0.000000e+00 5.218172e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 224 + CB_GB_1_Protein_28 C_GB_1_Protein_30 1 0.000000e+00 4.302561e-06 ; 0.357117 -4.302561e-06 0.000000e+00 2.120711e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 225 + CB_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 3.328918e-06 ; 0.349563 -3.328918e-06 0.000000e+00 3.386432e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 202 226 + CB_GB_1_Protein_28 N_GB_1_Protein_31 1 0.000000e+00 4.321307e-06 ; 0.357246 -4.321307e-06 0.000000e+00 1.764602e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 202 227 CB_GB_1_Protein_28 CA_GB_1_Protein_31 1 0.000000e+00 1.080329e-04 ; 0.467157 -1.080329e-04 4.830536e-02 1.280244e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 228 CB_GB_1_Protein_28 CB_GB_1_Protein_31 1 5.592595e-03 7.019114e-05 ; 0.482072 1.113998e-01 3.414090e-01 8.916847e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 229 CB_GB_1_Protein_28 CG_GB_1_Protein_31 1 0.000000e+00 8.900077e-05 ; 0.459674 -8.900077e-05 7.176627e-02 7.823585e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 230 CB_GB_1_Protein_28 CD_GB_1_Protein_31 1 3.616008e-03 3.824798e-05 ; 0.468522 8.546539e-02 1.019873e-01 6.223395e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 231 CB_GB_1_Protein_28 CE_GB_1_Protein_31 1 2.137755e-03 1.552046e-05 ; 0.440039 7.361245e-02 7.738662e-02 6.959615e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 232 CB_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 5.500804e-05 ; 0.441607 -5.500804e-05 1.346632e-02 4.979440e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 202 233 - CB_GB_1_Protein_28 CA_GB_1_Protein_32 1 0.000000e+00 3.904341e-05 ; 0.429170 -3.904341e-05 1.538225e-04 8.829425e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 237 - CB_GB_1_Protein_28 CB_GB_1_Protein_32 1 0.000000e+00 1.605072e-05 ; 0.398527 -1.605072e-05 3.863650e-04 5.240075e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 238 + CB_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 6.599287e-06 ; 0.370076 -6.599287e-06 0.000000e+00 6.315200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 234 + CB_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 2.467766e-06 ; 0.340951 -2.467766e-06 0.000000e+00 2.567700e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 202 235 + CB_GB_1_Protein_28 CA_GB_1_Protein_32 1 0.000000e+00 3.453284e-05 ; 0.424801 -3.453284e-05 1.538225e-04 8.829425e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 202 237 + CB_GB_1_Protein_28 CB_GB_1_Protein_32 1 0.000000e+00 1.571092e-05 ; 0.397817 -1.571092e-05 3.863650e-04 5.240075e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 238 CB_GB_1_Protein_28 CG_GB_1_Protein_32 1 6.019971e-03 8.167680e-05 ; 0.488372 1.109251e-01 6.266867e-02 1.662387e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 202 239 CB_GB_1_Protein_28 CD_GB_1_Protein_32 1 3.402460e-03 2.750059e-05 ; 0.447980 1.052408e-01 2.740922e-02 8.757025e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 202 240 CB_GB_1_Protein_28 OE1_GB_1_Protein_32 1 1.052537e-03 2.513617e-06 ; 0.365603 1.101833e-01 1.852031e-02 5.033525e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 202 241 CB_GB_1_Protein_28 NE2_GB_1_Protein_32 1 2.117593e-03 8.276154e-06 ; 0.396885 1.354554e-01 1.859845e-01 2.210890e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 202 242 + CB_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 2.902645e-06 ; 0.345594 -2.902645e-06 0.000000e+00 6.359675e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 202 254 CG_GB_1_Protein_28 O_GB_1_Protein_28 1 0.000000e+00 2.675329e-06 ; 0.343253 -2.675329e-06 9.923792e-01 9.638314e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 203 208 CG_GB_1_Protein_28 N_GB_1_Protein_29 1 0.000000e+00 5.209087e-06 ; 0.362853 -5.209087e-06 9.995128e-01 9.908850e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 203 209 CG_GB_1_Protein_28 CA_GB_1_Protein_29 1 0.000000e+00 3.201565e-05 ; 0.422131 -3.201565e-05 8.780906e-01 7.941110e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 203 210 CG_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 3.460657e-05 ; 0.424877 -3.460657e-05 4.786949e-01 2.552050e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 203 211 CG_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 1.265599e-05 ; 0.390713 -1.265599e-05 2.160933e-01 3.715893e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 203 212 CG_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 1.644542e-05 ; 0.399335 -1.644542e-05 1.711028e-01 8.731860e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 203 213 - CG_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 8.791435e-06 ; 0.379028 -8.791435e-06 5.859000e-05 2.675831e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 214 + CG_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 7.098320e-06 ; 0.372331 -7.098320e-06 5.859000e-05 2.675831e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 214 + CG_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 3.768868e-06 ; 0.353197 -3.768868e-06 0.000000e+00 2.049224e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 203 215 + CG_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 3.227812e-06 ; 0.348666 -3.227812e-06 0.000000e+00 4.151201e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 203 216 + CG_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 2.888213e-05 ; 0.418523 -2.888213e-05 0.000000e+00 1.136185e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 203 217 + CG_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 1.597288e-05 ; 0.398366 -1.597288e-05 0.000000e+00 6.250986e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 218 + CG_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 4.163488e-06 ; 0.356141 -4.163488e-06 0.000000e+00 1.363505e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 219 + CG_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 5.469228e-06 ; 0.364329 -5.469228e-06 0.000000e+00 3.069013e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 220 + CG_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 9.430346e-06 ; 0.381251 -9.430346e-06 0.000000e+00 2.745857e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 221 + CG_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 7.568274e-06 ; 0.374326 -7.568274e-06 0.000000e+00 4.146374e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 222 + CG_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 1.518059e-05 ; 0.396680 -1.518059e-05 0.000000e+00 3.843823e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 223 + CG_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 6.998322e-06 ; 0.371891 -6.998322e-06 0.000000e+00 3.407244e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 224 + CG_GB_1_Protein_28 C_GB_1_Protein_30 1 0.000000e+00 4.094670e-06 ; 0.355646 -4.094670e-06 0.000000e+00 1.105771e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 225 + CG_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 5.468056e-06 ; 0.364323 -5.468056e-06 0.000000e+00 1.914135e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 203 226 + CG_GB_1_Protein_28 N_GB_1_Protein_31 1 0.000000e+00 4.333048e-06 ; 0.357327 -4.333048e-06 0.000000e+00 1.808475e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 203 227 CG_GB_1_Protein_28 CA_GB_1_Protein_31 1 0.000000e+00 1.321603e-05 ; 0.392126 -1.321603e-05 2.955020e-03 8.434645e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 203 228 CG_GB_1_Protein_28 CB_GB_1_Protein_31 1 4.809872e-03 6.578610e-05 ; 0.489028 8.791702e-02 9.714817e-02 5.471125e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 229 CG_GB_1_Protein_28 CG_GB_1_Protein_31 1 0.000000e+00 2.890980e-05 ; 0.418556 -2.890980e-05 3.024415e-02 5.221492e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 230 CG_GB_1_Protein_28 CD_GB_1_Protein_31 1 3.220072e-03 2.944746e-05 ; 0.457296 8.802848e-02 8.042650e-02 4.512917e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 231 CG_GB_1_Protein_28 CE_GB_1_Protein_31 1 1.373481e-03 6.631104e-06 ; 0.411112 7.112130e-02 7.037149e-02 6.866207e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 232 CG_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 1.883914e-05 ; 0.403883 -1.883914e-05 2.477739e-02 5.767907e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 203 233 + CG_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 6.843859e-06 ; 0.371200 -6.843859e-06 0.000000e+00 8.498350e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 234 + CG_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 2.385182e-06 ; 0.339985 -2.385182e-06 0.000000e+00 1.873790e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 203 235 CG_GB_1_Protein_28 CB_GB_1_Protein_32 1 7.074921e-03 9.982192e-05 ; 0.491569 1.253595e-01 3.005150e-02 4.970800e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 238 CG_GB_1_Protein_28 CG_GB_1_Protein_32 1 4.234939e-03 3.176944e-05 ; 0.442446 1.411317e-01 1.790897e-01 1.768060e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 203 239 CG_GB_1_Protein_28 CD_GB_1_Protein_32 1 2.137085e-03 8.572269e-06 ; 0.398608 1.331950e-01 1.477782e-01 1.891575e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 203 240 CG_GB_1_Protein_28 OE1_GB_1_Protein_32 1 5.482165e-04 6.081009e-07 ; 0.321739 1.235573e-01 5.574906e-02 9.781550e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 203 241 CG_GB_1_Protein_28 NE2_GB_1_Protein_32 1 8.515677e-04 1.370522e-06 ; 0.342330 1.322794e-01 1.776572e-01 2.343182e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 203 242 + CG_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 2.921440e-06 ; 0.345780 -2.921440e-06 0.000000e+00 6.698600e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 203 254 + CG_GB_1_Protein_28 CB_GB_1_Protein_34 1 0.000000e+00 1.170895e-05 ; 0.388189 -1.170895e-05 0.000000e+00 5.191900e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 203 259 CD_GB_1_Protein_28 C_GB_1_Protein_28 1 0.000000e+00 3.271228e-06 ; 0.349054 -3.271228e-06 9.987169e-01 9.940781e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 207 CD_GB_1_Protein_28 O_GB_1_Protein_28 1 0.000000e+00 1.002766e-06 ; 0.316301 -1.002766e-06 3.120214e-01 2.554214e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 204 208 CD_GB_1_Protein_28 N_GB_1_Protein_29 1 0.000000e+00 1.362969e-05 ; 0.393134 -1.362969e-05 3.224756e-01 3.195317e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 204 209 @@ -8139,20 +10330,41 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CD_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 3.630498e-05 ; 0.426577 -3.630498e-05 6.011916e-02 4.950047e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 204 211 CD_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 6.473240e-06 ; 0.369482 -6.473240e-06 9.871705e-02 1.387210e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 204 212 CD_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 1.515432e-05 ; 0.396623 -1.515432e-05 5.013161e-02 3.439893e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 204 213 - CD_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 5.892413e-06 ; 0.366599 -5.892413e-06 1.009875e-04 4.401141e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 214 + CD_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 4.647757e-06 ; 0.359421 -4.647757e-06 1.009875e-04 4.401141e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 214 + CD_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 2.469583e-06 ; 0.340972 -2.469583e-06 0.000000e+00 6.371594e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 204 215 + CD_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 1.594874e-06 ; 0.328771 -1.594874e-06 0.000000e+00 5.299712e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 204 216 + CD_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 2.243494e-05 ; 0.409805 -2.243494e-05 0.000000e+00 3.361008e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 204 217 + CD_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 1.706256e-05 ; 0.400563 -1.706256e-05 0.000000e+00 3.470631e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 218 + CD_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 3.600030e-06 ; 0.351851 -3.600030e-06 0.000000e+00 7.107537e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 219 + CD_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 5.440628e-06 ; 0.364170 -5.440628e-06 0.000000e+00 2.074588e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 220 + CD_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 1.106610e-05 ; 0.386367 -1.106610e-05 0.000000e+00 1.991853e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 221 + CD_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 9.541015e-06 ; 0.381622 -9.541015e-06 0.000000e+00 3.536714e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 222 + CD_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 8.140642e-06 ; 0.376607 -8.140642e-06 0.000000e+00 3.403224e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 223 + CD_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 1.039191e-05 ; 0.384348 -1.039191e-05 0.000000e+00 3.657729e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 224 + CD_GB_1_Protein_28 C_GB_1_Protein_30 1 0.000000e+00 3.677047e-06 ; 0.352472 -3.677047e-06 0.000000e+00 5.392215e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 225 + CD_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 5.120743e-06 ; 0.362336 -5.120743e-06 0.000000e+00 1.265037e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 204 226 + CD_GB_1_Protein_28 N_GB_1_Protein_31 1 0.000000e+00 4.141653e-06 ; 0.355985 -4.141653e-06 0.000000e+00 1.211830e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 204 227 CD_GB_1_Protein_28 CA_GB_1_Protein_31 1 0.000000e+00 1.711675e-04 ; 0.485421 -1.711675e-04 8.633755e-03 7.190822e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 204 228 CD_GB_1_Protein_28 CB_GB_1_Protein_31 1 0.000000e+00 2.369928e-05 ; 0.411681 -2.369928e-05 5.295488e-02 6.135873e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 229 CD_GB_1_Protein_28 CG_GB_1_Protein_31 1 0.000000e+00 3.194806e-05 ; 0.422056 -3.194806e-05 2.554091e-02 7.212820e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 230 CD_GB_1_Protein_28 CD_GB_1_Protein_31 1 0.000000e+00 8.729636e-05 ; 0.458933 -8.729636e-05 3.437834e-02 7.303867e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 231 CD_GB_1_Protein_28 CE_GB_1_Protein_31 1 0.000000e+00 1.914806e-05 ; 0.404430 -1.914806e-05 2.350024e-02 1.253869e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 232 CD_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 2.636032e-05 ; 0.415348 -2.636032e-05 9.339552e-03 9.097117e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 204 233 - CD_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 8.018943e-06 ; 0.376134 -8.018943e-06 1.393775e-04 1.077900e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 234 + CD_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 7.039679e-06 ; 0.372074 -7.039679e-06 1.393775e-04 1.077900e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 234 + CD_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 2.393971e-06 ; 0.340090 -2.393971e-06 0.000000e+00 1.937682e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 204 235 CD_GB_1_Protein_28 CA_GB_1_Protein_32 1 0.000000e+00 3.976404e-04 ; 0.520744 -3.976404e-04 4.967612e-03 2.509715e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 204 237 CD_GB_1_Protein_28 CB_GB_1_Protein_32 1 0.000000e+00 1.081561e-04 ; 0.467202 -1.081561e-04 1.210626e-02 2.547187e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 238 CD_GB_1_Protein_28 CG_GB_1_Protein_32 1 2.032852e-03 1.220434e-05 ; 0.426319 8.465196e-02 5.772480e-02 3.617455e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 239 CD_GB_1_Protein_28 CD_GB_1_Protein_32 1 1.640407e-03 6.748448e-06 ; 0.400291 9.968718e-02 6.564986e-02 2.515442e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 240 CD_GB_1_Protein_28 OE1_GB_1_Protein_32 1 3.779374e-04 3.830211e-07 ; 0.316933 9.323029e-02 3.685691e-02 1.744440e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 204 241 CD_GB_1_Protein_28 NE2_GB_1_Protein_32 1 9.540895e-04 2.198488e-06 ; 0.363431 1.035128e-01 1.316844e-01 4.451947e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 204 242 + CD_GB_1_Protein_28 CB_GB_1_Protein_33 1 0.000000e+00 1.598242e-05 ; 0.398386 -1.598242e-05 0.000000e+00 5.998775e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 204 247 + CD_GB_1_Protein_28 CD2_GB_1_Protein_33 1 0.000000e+00 6.486603e-06 ; 0.369546 -6.486603e-06 0.000000e+00 5.507775e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 250 + CD_GB_1_Protein_28 CE1_GB_1_Protein_33 1 0.000000e+00 6.434512e-06 ; 0.369297 -6.434512e-06 0.000000e+00 5.170250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 251 + CD_GB_1_Protein_28 CE2_GB_1_Protein_33 1 0.000000e+00 7.008423e-06 ; 0.371936 -7.008423e-06 0.000000e+00 1.037765e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 252 + CD_GB_1_Protein_28 CZ_GB_1_Protein_33 1 0.000000e+00 6.952900e-06 ; 0.371690 -6.952900e-06 0.000000e+00 9.701200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 204 253 + CD_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 3.283143e-06 ; 0.349160 -3.283143e-06 0.000000e+00 1.819432e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 204 254 + CD_GB_1_Protein_28 CB_GB_1_Protein_34 1 0.000000e+00 1.273066e-05 ; 0.390905 -1.273066e-05 0.000000e+00 1.026867e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 204 259 CE_GB_1_Protein_28 C_GB_1_Protein_28 1 0.000000e+00 6.298455e-06 ; 0.368640 -6.298455e-06 2.757520e-01 3.316691e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 207 CE_GB_1_Protein_28 O_GB_1_Protein_28 1 0.000000e+00 4.114369e-06 ; 0.355789 -4.114369e-06 5.605671e-02 4.925228e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 205 208 CE_GB_1_Protein_28 N_GB_1_Protein_29 1 0.000000e+00 4.343041e-06 ; 0.357396 -4.343041e-06 3.325866e-02 5.309493e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 205 209 @@ -8160,19 +10372,42 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CE_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 2.646749e-05 ; 0.415489 -2.646749e-05 3.777831e-02 2.013245e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 205 211 CE_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 1.647477e-06 ; 0.329662 -1.647477e-06 5.170151e-02 8.699142e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 205 212 CE_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 1.121580e-05 ; 0.386799 -1.121580e-05 3.406803e-02 2.074161e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 205 213 + CE_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 4.078549e-06 ; 0.355529 -4.078549e-06 0.000000e+00 2.309889e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 214 + CE_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 2.434159e-06 ; 0.340562 -2.434159e-06 0.000000e+00 4.842482e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 205 215 + CE_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 4.630419e-06 ; 0.359309 -4.630419e-06 0.000000e+00 3.368655e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 205 216 + CE_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 2.268806e-05 ; 0.410188 -2.268806e-05 0.000000e+00 3.278607e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 205 217 + CE_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 2.096917e-05 ; 0.407504 -2.096917e-05 0.000000e+00 3.267737e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 218 + CE_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 3.946959e-06 ; 0.354559 -3.946959e-06 0.000000e+00 1.164044e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 219 + CE_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 5.272030e-06 ; 0.363216 -5.272030e-06 0.000000e+00 2.076412e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 220 + CE_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 6.651518e-06 ; 0.370320 -6.651518e-06 0.000000e+00 2.072250e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 221 + CE_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 1.744194e-05 ; 0.401297 -1.744194e-05 0.000000e+00 2.988622e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 222 + CE_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 1.216569e-05 ; 0.389429 -1.216569e-05 0.000000e+00 3.019129e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 223 + CE_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 1.299550e-05 ; 0.391576 -1.299550e-05 0.000000e+00 3.084030e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 224 + CE_GB_1_Protein_28 C_GB_1_Protein_30 1 0.000000e+00 2.934290e-06 ; 0.345906 -2.934290e-06 0.000000e+00 4.886230e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 225 + CE_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 2.214106e-06 ; 0.337883 -2.214106e-06 0.000000e+00 1.085491e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 205 226 + CE_GB_1_Protein_28 N_GB_1_Protein_31 1 0.000000e+00 3.803397e-06 ; 0.353466 -3.803397e-06 0.000000e+00 5.972500e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 205 227 CE_GB_1_Protein_28 CA_GB_1_Protein_31 1 0.000000e+00 2.183908e-05 ; 0.408887 -2.183908e-05 1.341832e-03 8.743522e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 205 228 CE_GB_1_Protein_28 CB_GB_1_Protein_31 1 0.000000e+00 7.217309e-06 ; 0.372848 -7.217309e-06 6.283828e-03 6.252990e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 229 CE_GB_1_Protein_28 CG_GB_1_Protein_31 1 0.000000e+00 8.005278e-06 ; 0.376081 -8.005278e-06 3.185760e-03 9.696280e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 230 CE_GB_1_Protein_28 CD_GB_1_Protein_31 1 0.000000e+00 2.778166e-05 ; 0.417170 -2.778166e-05 1.260142e-02 1.053111e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 231 CE_GB_1_Protein_28 CE_GB_1_Protein_31 1 0.000000e+00 5.773986e-05 ; 0.443394 -5.773986e-05 8.912130e-03 1.538970e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 232 CE_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 2.375225e-05 ; 0.411758 -2.375225e-05 4.926400e-03 1.045006e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 205 233 - CE_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 7.282451e-06 ; 0.373127 -7.282451e-06 1.894750e-04 5.992825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 234 - CE_GB_1_Protein_28 N_GB_1_Protein_32 1 0.000000e+00 4.057381e-06 ; 0.355375 -4.057381e-06 2.061150e-04 2.787575e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 205 236 + CE_GB_1_Protein_28 C_GB_1_Protein_31 1 0.000000e+00 6.556127e-06 ; 0.369874 -6.556127e-06 1.894750e-04 5.992825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 234 + CE_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 2.220489e-06 ; 0.337964 -2.220489e-06 0.000000e+00 9.996800e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 205 235 CE_GB_1_Protein_28 CB_GB_1_Protein_32 1 0.000000e+00 9.605607e-05 ; 0.462605 -9.605607e-05 9.662752e-03 2.169460e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 238 CE_GB_1_Protein_28 CG_GB_1_Protein_32 1 0.000000e+00 5.184304e-06 ; 0.362708 -5.184304e-06 5.381537e-02 5.562432e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 239 CE_GB_1_Protein_28 CD_GB_1_Protein_32 1 1.077373e-03 3.301703e-06 ; 0.381120 8.788887e-02 7.205668e-02 4.061780e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 240 CE_GB_1_Protein_28 OE1_GB_1_Protein_32 1 3.715474e-04 3.922173e-07 ; 0.319094 8.799171e-02 4.479924e-02 2.516815e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 205 241 CE_GB_1_Protein_28 NE2_GB_1_Protein_32 1 6.943465e-04 1.476188e-06 ; 0.358587 8.164902e-02 1.125832e-01 7.783735e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 205 242 + CE_GB_1_Protein_28 CA_GB_1_Protein_33 1 0.000000e+00 3.279839e-05 ; 0.422981 -3.279839e-05 0.000000e+00 5.805850e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 205 246 + CE_GB_1_Protein_28 CB_GB_1_Protein_33 1 0.000000e+00 1.656184e-05 ; 0.399570 -1.656184e-05 0.000000e+00 8.005625e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 205 247 + CE_GB_1_Protein_28 CD1_GB_1_Protein_33 1 0.000000e+00 6.546556e-06 ; 0.369829 -6.546556e-06 0.000000e+00 5.923600e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 249 + CE_GB_1_Protein_28 CD2_GB_1_Protein_33 1 0.000000e+00 6.603778e-06 ; 0.370097 -6.603778e-06 0.000000e+00 6.349725e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 250 + CE_GB_1_Protein_28 CE2_GB_1_Protein_33 1 0.000000e+00 6.998027e-06 ; 0.371890 -6.998027e-06 0.000000e+00 1.024750e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 252 + CE_GB_1_Protein_28 CZ_GB_1_Protein_33 1 0.000000e+00 6.773414e-06 ; 0.370880 -6.773414e-06 0.000000e+00 7.801775e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 253 + CE_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 3.304273e-06 ; 0.349346 -3.304273e-06 0.000000e+00 1.928795e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 205 254 + CE_GB_1_Protein_28 CB_GB_1_Protein_34 1 0.000000e+00 1.234967e-05 ; 0.389916 -1.234967e-05 0.000000e+00 7.962850e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 205 259 + CE_GB_1_Protein_28 CG_GB_1_Protein_35 1 0.000000e+00 6.537587e-06 ; 0.369787 -6.537587e-06 0.000000e+00 5.859450e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 205 265 NZ_GB_1_Protein_28 C_GB_1_Protein_28 1 0.000000e+00 7.493303e-06 ; 0.374015 -7.493303e-06 8.247807e-03 2.875627e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 207 NZ_GB_1_Protein_28 O_GB_1_Protein_28 1 0.000000e+00 4.475633e-07 ; 0.295736 -4.475633e-07 4.521087e-03 1.405195e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 206 208 NZ_GB_1_Protein_28 N_GB_1_Protein_29 1 0.000000e+00 1.172689e-06 ; 0.320454 -1.172689e-06 7.680300e-04 9.671272e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 206 209 @@ -8180,6 +10415,21 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 NZ_GB_1_Protein_28 CB_GB_1_Protein_29 1 0.000000e+00 6.147473e-06 ; 0.367896 -6.147473e-06 3.970192e-03 1.021021e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 206 211 NZ_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 1.482527e-05 ; 0.395898 -1.482527e-05 1.262993e-02 4.213210e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 206 212 NZ_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 2.156196e-05 ; 0.408452 -2.156196e-05 6.231882e-03 1.082243e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 206 213 + NZ_GB_1_Protein_28 C_GB_1_Protein_29 1 0.000000e+00 1.835021e-06 ; 0.332637 -1.835021e-06 0.000000e+00 1.646726e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 214 + NZ_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 3.621104e-06 ; 0.352022 -3.621104e-06 0.000000e+00 2.908293e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 206 215 + NZ_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 1.778183e-06 ; 0.331766 -1.778183e-06 0.000000e+00 1.820822e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 206 216 + NZ_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 1.180593e-05 ; 0.388456 -1.180593e-05 0.000000e+00 2.334150e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 206 217 + NZ_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 1.458916e-05 ; 0.395369 -1.458916e-05 0.000000e+00 2.024683e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 206 218 + NZ_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 2.161544e-06 ; 0.337207 -2.161544e-06 0.000000e+00 1.033871e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 219 + NZ_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 4.323027e-06 ; 0.357258 -4.323027e-06 0.000000e+00 1.561704e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 220 + NZ_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 3.897181e-06 ; 0.354184 -3.897181e-06 0.000000e+00 1.580976e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 221 + NZ_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 2.856763e-06 ; 0.345135 -2.856763e-06 0.000000e+00 1.824418e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 222 + NZ_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 7.007873e-06 ; 0.371934 -7.007873e-06 0.000000e+00 1.695961e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 223 + NZ_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 4.785942e-06 ; 0.360300 -4.785942e-06 0.000000e+00 1.768812e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 224 + NZ_GB_1_Protein_28 C_GB_1_Protein_30 1 0.000000e+00 3.126856e-06 ; 0.347743 -3.126856e-06 0.000000e+00 2.194237e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 225 + NZ_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 1.636151e-06 ; 0.329472 -1.636151e-06 0.000000e+00 4.783322e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 206 226 + NZ_GB_1_Protein_28 N_GB_1_Protein_31 1 0.000000e+00 1.721221e-06 ; 0.330867 -1.721221e-06 0.000000e+00 1.361685e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 206 227 + NZ_GB_1_Protein_28 CA_GB_1_Protein_31 1 0.000000e+00 3.878477e-05 ; 0.428932 -3.878477e-05 0.000000e+00 5.858025e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 206 228 NZ_GB_1_Protein_28 CB_GB_1_Protein_31 1 0.000000e+00 1.231933e-05 ; 0.389836 -1.231933e-05 1.614485e-03 4.558230e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 206 229 NZ_GB_1_Protein_28 CG_GB_1_Protein_31 1 0.000000e+00 8.800998e-06 ; 0.379063 -8.800998e-06 1.249340e-03 6.762870e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 206 230 NZ_GB_1_Protein_28 CD_GB_1_Protein_31 1 0.000000e+00 3.494804e-06 ; 0.350982 -3.494804e-06 4.016135e-03 8.445095e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 206 231 @@ -8191,21 +10441,41 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 NZ_GB_1_Protein_28 CD_GB_1_Protein_32 1 0.000000e+00 2.672542e-06 ; 0.343224 -2.672542e-06 3.154956e-02 4.024522e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 240 NZ_GB_1_Protein_28 OE1_GB_1_Protein_32 1 5.464473e-05 1.058736e-08 ; 0.240551 7.050970e-02 2.494777e-02 2.483380e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 206 241 NZ_GB_1_Protein_28 NE2_GB_1_Protein_32 1 0.000000e+00 7.497535e-06 ; 0.374033 -7.497535e-06 5.161251e-02 6.578722e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 206 242 + NZ_GB_1_Protein_28 C_GB_1_Protein_32 1 0.000000e+00 2.689021e-06 ; 0.343399 -2.689021e-06 0.000000e+00 6.002700e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 243 + NZ_GB_1_Protein_28 O_GB_1_Protein_32 1 0.000000e+00 8.762185e-07 ; 0.312765 -8.762185e-07 0.000000e+00 7.263350e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 206 244 + NZ_GB_1_Protein_28 CA_GB_1_Protein_33 1 0.000000e+00 1.378524e-05 ; 0.393506 -1.378524e-05 0.000000e+00 7.075925e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 206 246 + NZ_GB_1_Protein_28 CB_GB_1_Protein_33 1 0.000000e+00 6.585289e-06 ; 0.370011 -6.585289e-06 0.000000e+00 6.231925e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 206 247 + NZ_GB_1_Protein_28 CD1_GB_1_Protein_33 1 0.000000e+00 2.797476e-06 ; 0.344533 -2.797476e-06 0.000000e+00 8.275425e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 249 + NZ_GB_1_Protein_28 CD2_GB_1_Protein_33 1 0.000000e+00 2.943318e-06 ; 0.345995 -2.943318e-06 0.000000e+00 1.274392e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 250 + NZ_GB_1_Protein_28 CE1_GB_1_Protein_33 1 0.000000e+00 2.831999e-06 ; 0.344885 -2.831999e-06 0.000000e+00 9.165950e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 251 + NZ_GB_1_Protein_28 CE2_GB_1_Protein_33 1 0.000000e+00 2.981391e-06 ; 0.346366 -2.981391e-06 0.000000e+00 1.426445e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 252 + NZ_GB_1_Protein_28 CZ_GB_1_Protein_33 1 0.000000e+00 2.952843e-06 ; 0.346088 -2.952843e-06 0.000000e+00 1.310842e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 206 253 + NZ_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 1.335317e-06 ; 0.323941 -1.335317e-06 0.000000e+00 1.689497e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 206 254 + NZ_GB_1_Protein_28 CB_GB_1_Protein_34 1 0.000000e+00 5.403985e-06 ; 0.363965 -5.403985e-06 0.000000e+00 1.384397e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 206 259 + NZ_GB_1_Protein_28 OD1_GB_1_Protein_36 1 0.000000e+00 6.926715e-07 ; 0.306698 -6.926715e-07 0.000000e+00 6.000600e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 206 274 C_GB_1_Protein_28 CG1_GB_1_Protein_29 1 0.000000e+00 1.114856e-05 ; 0.386606 -1.114856e-05 9.921366e-01 9.842937e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 207 212 C_GB_1_Protein_28 CG2_GB_1_Protein_29 1 0.000000e+00 1.542667e-05 ; 0.397212 -1.542667e-05 9.996106e-01 9.959320e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 207 213 C_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 6.066855e-06 ; 0.367491 -6.066855e-06 9.985871e-01 9.488899e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 207 215 C_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 9.101125e-07 ; 0.313755 -9.101125e-07 1.000000e+00 9.815942e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 207 216 C_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 4.527506e-06 ; 0.358637 -4.527506e-06 1.000000e+00 8.723743e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 207 217 C_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 1.419182e-05 ; 0.394460 -1.419182e-05 3.486385e-01 2.278769e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 218 + C_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 1.820754e-06 ; 0.332420 -1.820754e-06 0.000000e+00 4.397822e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 219 + C_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 2.556520e-06 ; 0.341956 -2.556520e-06 0.000000e+00 8.893265e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 220 + C_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 2.556290e-06 ; 0.341954 -2.556290e-06 0.000000e+00 8.783261e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 221 + C_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 2.179861e-06 ; 0.337445 -2.179861e-06 0.000000e+00 6.013856e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 222 + C_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 2.237878e-06 ; 0.338184 -2.237878e-06 0.000000e+00 5.774607e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 223 + C_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 1.740614e-06 ; 0.331176 -1.740614e-06 0.000000e+00 2.433617e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 224 C_GB_1_Protein_28 C_GB_1_Protein_30 1 1.962868e-03 9.690557e-06 ; 0.412645 9.939709e-02 8.309857e-01 3.214374e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 225 + C_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 5.750986e-07 ; 0.301980 -5.750986e-07 0.000000e+00 2.687620e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 207 226 C_GB_1_Protein_28 N_GB_1_Protein_31 1 1.094641e-03 1.710263e-06 ; 0.340642 1.751542e-01 9.918421e-01 3.216525e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 207 227 C_GB_1_Protein_28 CA_GB_1_Protein_31 1 2.935787e-03 1.405813e-05 ; 0.410551 1.532715e-01 9.954622e-01 6.605985e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 207 228 C_GB_1_Protein_28 CB_GB_1_Protein_31 1 2.084326e-03 6.559447e-06 ; 0.382810 1.655786e-01 9.791439e-01 4.343770e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 229 C_GB_1_Protein_28 CG_GB_1_Protein_31 1 2.594049e-03 1.311258e-05 ; 0.414271 1.282945e-01 3.601362e-01 5.411515e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 230 C_GB_1_Protein_28 CD_GB_1_Protein_31 1 2.877492e-03 1.827675e-05 ; 0.430342 1.132581e-01 9.047052e-02 2.223492e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 231 C_GB_1_Protein_28 CE_GB_1_Protein_31 1 2.356645e-03 1.462218e-05 ; 0.428667 9.495463e-02 4.977733e-02 2.226715e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 232 - C_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 3.450354e-06 ; 0.350608 -3.450354e-06 1.975600e-04 2.468402e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 207 233 + C_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 3.166625e-06 ; 0.348110 -3.166625e-06 1.975600e-04 2.468402e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 207 233 C_GB_1_Protein_28 C_GB_1_Protein_31 1 4.846093e-03 2.925944e-05 ; 0.426723 2.006584e-01 3.250755e-01 3.698150e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 207 234 + C_GB_1_Protein_28 O_GB_1_Protein_31 1 0.000000e+00 9.214106e-07 ; 0.314078 -9.214106e-07 0.000000e+00 1.101522e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 207 235 C_GB_1_Protein_28 N_GB_1_Protein_32 1 2.540771e-03 7.086614e-06 ; 0.375185 2.277363e-01 7.884571e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 207 236 C_GB_1_Protein_28 CA_GB_1_Protein_32 1 8.607630e-03 8.158580e-05 ; 0.460032 2.270349e-01 7.705678e-01 4.204250e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 207 237 C_GB_1_Protein_28 CB_GB_1_Protein_32 1 4.703221e-03 2.428453e-05 ; 0.415741 2.277199e-01 7.880341e-01 3.853525e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 207 238 @@ -8221,7 +10491,13 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_28 O_GB_1_Protein_29 1 0.000000e+00 3.853902e-06 ; 0.353855 -3.853902e-06 9.999944e-01 9.502611e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 208 215 O_GB_1_Protein_28 N_GB_1_Protein_30 1 0.000000e+00 1.728563e-06 ; 0.330984 -1.728563e-06 9.885471e-01 7.847720e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 208 216 O_GB_1_Protein_28 CA_GB_1_Protein_30 1 0.000000e+00 6.279311e-06 ; 0.368547 -6.279311e-06 9.348326e-01 6.094865e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 208 217 - O_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 2.845431e-06 ; 0.345021 -2.845431e-06 2.487875e-04 2.325801e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 208 218 + O_GB_1_Protein_28 CB_GB_1_Protein_30 1 0.000000e+00 2.685682e-06 ; 0.343364 -2.685682e-06 2.487875e-04 2.325801e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 208 218 + O_GB_1_Protein_28 CG_GB_1_Protein_30 1 0.000000e+00 1.114317e-06 ; 0.319093 -1.114317e-06 0.000000e+00 1.142624e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 219 + O_GB_1_Protein_28 CD1_GB_1_Protein_30 1 0.000000e+00 3.067225e-06 ; 0.347186 -3.067225e-06 0.000000e+00 1.423643e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 220 + O_GB_1_Protein_28 CD2_GB_1_Protein_30 1 0.000000e+00 2.585404e-06 ; 0.342277 -2.585404e-06 0.000000e+00 1.410389e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 221 + O_GB_1_Protein_28 CE1_GB_1_Protein_30 1 0.000000e+00 2.075049e-06 ; 0.336062 -2.075049e-06 0.000000e+00 1.191849e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 222 + O_GB_1_Protein_28 CE2_GB_1_Protein_30 1 0.000000e+00 2.252256e-06 ; 0.338365 -2.252256e-06 0.000000e+00 1.150702e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 223 + O_GB_1_Protein_28 CZ_GB_1_Protein_30 1 0.000000e+00 1.864109e-06 ; 0.333073 -1.864109e-06 0.000000e+00 7.731590e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 224 O_GB_1_Protein_28 C_GB_1_Protein_30 1 9.746749e-04 2.483208e-06 ; 0.369566 9.564153e-02 5.323095e-01 2.328284e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 225 O_GB_1_Protein_28 O_GB_1_Protein_30 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.991023e-02 9.613838e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 208 226 O_GB_1_Protein_28 N_GB_1_Protein_31 1 3.374179e-04 1.898089e-07 ; 0.287315 1.499546e-01 9.211912e-01 6.813925e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 208 227 @@ -8230,7 +10506,7 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_28 CG_GB_1_Protein_31 1 5.552198e-04 6.905377e-07 ; 0.327934 1.116047e-01 3.185686e-01 8.264707e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 208 230 O_GB_1_Protein_28 CD_GB_1_Protein_31 1 7.194461e-04 1.755635e-06 ; 0.366921 7.370589e-02 5.007827e-02 4.489942e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 208 231 O_GB_1_Protein_28 CE_GB_1_Protein_31 1 0.000000e+00 7.191217e-07 ; 0.307657 -7.191217e-07 2.672014e-02 6.091257e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 208 232 - O_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 1.143254e-06 ; 0.319776 -1.143254e-06 4.232850e-04 4.721382e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 208 233 + O_GB_1_Protein_28 NZ_GB_1_Protein_31 1 0.000000e+00 1.134872e-06 ; 0.319579 -1.134872e-06 4.232850e-04 4.721382e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 208 233 O_GB_1_Protein_28 C_GB_1_Protein_31 1 1.413150e-03 2.327008e-06 ; 0.343638 2.145450e-01 7.507795e-01 6.709475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 234 O_GB_1_Protein_28 O_GB_1_Protein_31 1 2.708588e-03 1.763489e-05 ; 0.432121 1.040047e-01 1.837327e-01 6.112407e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 208 235 O_GB_1_Protein_28 N_GB_1_Protein_32 1 3.354473e-04 1.205735e-07 ; 0.266648 2.333117e-01 9.462559e-01 2.966600e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 208 236 @@ -8240,9 +10516,8 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_28 CD_GB_1_Protein_32 1 7.715676e-04 8.119160e-07 ; 0.318926 1.833061e-01 4.503515e-01 1.118545e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 240 O_GB_1_Protein_28 OE1_GB_1_Protein_32 1 7.107780e-04 7.088738e-07 ; 0.316086 1.781718e-01 5.308896e-01 1.559792e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 208 241 O_GB_1_Protein_28 NE2_GB_1_Protein_32 1 1.661482e-04 4.459483e-08 ; 0.253979 1.547558e-01 2.856811e-01 1.805930e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 208 242 - O_GB_1_Protein_28 C_GB_1_Protein_32 1 0.000000e+00 8.998057e-07 ; 0.313458 -8.998057e-07 2.324075e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 208 243 - O_GB_1_Protein_28 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 208 244 - O_GB_1_Protein_28 N_GB_1_Protein_33 1 0.000000e+00 8.834498e-07 ; 0.312979 -8.834498e-07 7.125000e-07 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 208 245 + O_GB_1_Protein_28 O_GB_1_Protein_32 1 0.000000e+00 3.100584e-06 ; 0.347499 -3.100584e-06 0.000000e+00 5.921925e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 208 244 + O_GB_1_Protein_28 OH_GB_1_Protein_33 1 0.000000e+00 3.646355e-07 ; 0.290729 -3.646355e-07 0.000000e+00 4.696725e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 208 254 O_GB_1_Protein_28 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 208 256 O_GB_1_Protein_28 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 208 261 O_GB_1_Protein_28 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 208 266 @@ -8284,14 +10559,19 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_28 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 208 436 N_GB_1_Protein_29 CA_GB_1_Protein_30 1 0.000000e+00 2.421409e-06 ; 0.340413 -2.421409e-06 1.000000e+00 9.999493e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 209 217 N_GB_1_Protein_29 CB_GB_1_Protein_30 1 0.000000e+00 4.243636e-06 ; 0.356707 -4.243636e-06 7.758186e-01 1.886825e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 218 - N_GB_1_Protein_29 CG_GB_1_Protein_30 1 0.000000e+00 9.033347e-07 ; 0.313560 -9.033347e-07 1.748950e-04 9.297120e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 219 - N_GB_1_Protein_29 CD1_GB_1_Protein_30 1 0.000000e+00 1.978439e-06 ; 0.334729 -1.978439e-06 4.317500e-06 2.804904e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 220 + N_GB_1_Protein_29 CG_GB_1_Protein_30 1 0.000000e+00 7.146887e-07 ; 0.307499 -7.146887e-07 1.748950e-04 9.297120e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 219 + N_GB_1_Protein_29 CD1_GB_1_Protein_30 1 0.000000e+00 1.063811e-06 ; 0.317862 -1.063811e-06 4.317500e-06 2.804904e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 220 + N_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 1.012306e-06 ; 0.316550 -1.012306e-06 0.000000e+00 2.401216e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 221 + N_GB_1_Protein_29 CE1_GB_1_Protein_30 1 0.000000e+00 1.944158e-06 ; 0.334242 -1.944158e-06 0.000000e+00 4.226242e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 222 + N_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 1.952835e-06 ; 0.334366 -1.952835e-06 0.000000e+00 4.417410e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 223 N_GB_1_Protein_29 C_GB_1_Protein_30 1 1.685421e-03 8.177740e-06 ; 0.411454 8.684073e-02 4.587452e-01 2.676137e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 209 225 + N_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 2.362838e-07 ; 0.280405 -2.362838e-07 0.000000e+00 9.946735e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 209 226 N_GB_1_Protein_29 N_GB_1_Protein_31 1 2.327520e-03 6.660096e-06 ; 0.376789 2.033510e-01 8.061693e-01 1.039147e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 209 227 N_GB_1_Protein_29 CA_GB_1_Protein_31 1 8.120173e-03 8.185784e-05 ; 0.464782 2.013772e-01 5.813061e-01 7.992900e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 209 228 N_GB_1_Protein_29 CB_GB_1_Protein_31 1 4.853932e-03 3.666268e-05 ; 0.442950 1.606583e-01 8.781249e-02 2.345350e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 229 N_GB_1_Protein_29 CG_GB_1_Protein_31 1 2.159135e-03 1.514278e-05 ; 0.437510 7.696511e-02 5.678342e-03 3.881250e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 230 - N_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 4.017536e-06 ; 0.355083 -4.017536e-06 2.240300e-04 2.582825e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 231 + N_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 3.794908e-06 ; 0.353400 -3.794908e-06 0.000000e+00 5.867375e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 232 + N_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.545992e-06 ; 0.327920 -1.545992e-06 0.000000e+00 5.570400e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 209 233 N_GB_1_Protein_29 N_GB_1_Protein_32 1 1.659984e-03 6.299946e-06 ; 0.394947 1.093481e-01 1.638343e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 209 236 N_GB_1_Protein_29 CA_GB_1_Protein_32 1 6.858781e-03 7.746564e-05 ; 0.473671 1.518185e-01 6.575632e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 209 237 N_GB_1_Protein_29 CB_GB_1_Protein_32 1 5.069333e-03 3.283356e-05 ; 0.431746 1.956697e-01 2.761154e-01 4.347600e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 209 238 @@ -8304,8 +10584,8 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_29 CD1_GB_1_Protein_30 1 0.000000e+00 3.027769e-05 ; 0.420172 -3.027769e-05 9.012180e-01 3.721393e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 220 CA_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 1.205277e-04 ; 0.471437 -1.205277e-04 5.526999e-02 3.609464e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 221 CA_GB_1_Protein_29 CE1_GB_1_Protein_30 1 0.000000e+00 4.214482e-05 ; 0.431912 -4.214482e-05 6.463702e-02 1.267059e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 222 - CA_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 1.595358e-05 ; 0.398326 -1.595358e-05 2.613500e-05 1.191454e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 223 - CA_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 1.153531e-05 ; 0.387706 -1.153531e-05 6.203250e-05 2.180005e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 224 + CA_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 1.109445e-05 ; 0.386449 -1.109445e-05 2.613500e-05 1.191454e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 223 + CA_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 8.143355e-06 ; 0.376617 -8.143355e-06 6.203250e-05 2.180005e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 224 CA_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 1.007132e-05 ; 0.383346 -1.007132e-05 9.999930e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 225 CA_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 5.982430e-05 ; 0.444706 -5.982430e-05 1.057521e-02 6.923366e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 210 226 CA_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 2.743944e-06 ; 0.343978 -2.743944e-06 9.999974e-01 4.427722e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 210 227 @@ -8313,8 +10593,10 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 3.532964e-05 ; 0.425610 -3.532964e-05 7.154423e-01 9.680794e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 229 CA_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 9.743064e-05 ; 0.463153 -9.743064e-05 2.171973e-02 1.090248e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 230 CA_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 1.810159e-05 ; 0.402541 -1.810159e-05 1.070728e-03 2.662867e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 231 - CA_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 2.315715e-05 ; 0.410888 -2.315715e-05 3.360725e-04 2.966626e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 232 + CA_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 2.187999e-05 ; 0.408950 -2.187999e-05 3.360725e-04 2.966626e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 232 + CA_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.029559e-05 ; 0.384050 -1.029559e-05 0.000000e+00 1.892488e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 210 233 CA_GB_1_Protein_29 C_GB_1_Protein_31 1 5.752582e-03 7.590994e-05 ; 0.486115 1.089851e-01 5.244671e-01 1.482415e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 234 + CA_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 2.652739e-06 ; 0.343011 -2.652739e-06 0.000000e+00 2.328243e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 210 235 CA_GB_1_Protein_29 N_GB_1_Protein_32 1 3.665404e-03 1.701123e-05 ; 0.408416 1.974458e-01 9.798530e-01 1.532242e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 210 236 CA_GB_1_Protein_29 CA_GB_1_Protein_32 1 5.679277e-03 5.573387e-05 ; 0.462705 1.446795e-01 9.944639e-01 8.741777e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 210 237 CA_GB_1_Protein_29 CB_GB_1_Protein_32 1 2.240969e-03 8.327118e-06 ; 0.393559 1.507707e-01 9.934854e-01 7.155032e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 238 @@ -8323,6 +10605,7 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_29 OE1_GB_1_Protein_32 1 1.164362e-03 1.908611e-06 ; 0.343377 1.775818e-01 3.371057e-01 1.009750e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 210 241 CA_GB_1_Protein_29 NE2_GB_1_Protein_32 1 1.103832e-03 2.142324e-06 ; 0.353181 1.421873e-01 4.278940e-01 4.080962e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 210 242 CA_GB_1_Protein_29 C_GB_1_Protein_32 1 9.497601e-03 1.329497e-04 ; 0.490922 1.696213e-01 2.024882e-01 7.869925e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 210 243 + CA_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 4.669754e-06 ; 0.359563 -4.669754e-06 0.000000e+00 1.190095e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 210 244 CA_GB_1_Protein_29 N_GB_1_Protein_33 1 8.075291e-03 7.766848e-05 ; 0.461156 2.098996e-01 4.398519e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 210 245 CA_GB_1_Protein_29 CA_GB_1_Protein_33 1 2.111749e-02 6.129761e-04 ; 0.554371 1.818783e-01 5.180725e-01 1.348285e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 210 246 CA_GB_1_Protein_29 CB_GB_1_Protein_33 1 1.433358e-02 2.722184e-04 ; 0.516528 1.886825e-01 5.288532e-01 1.101625e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 210 247 @@ -8341,8 +10624,16 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 4.468731e-05 ; 0.434026 -4.468731e-05 3.202578e-02 2.908199e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 223 CB_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 2.619121e-05 ; 0.415126 -2.619121e-05 7.322513e-02 1.347578e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 224 CB_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 4.241963e-05 ; 0.432146 -4.241963e-05 6.933253e-01 7.926793e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 225 + CB_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 5.024857e-06 ; 0.361765 -5.024857e-06 0.000000e+00 3.786025e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 211 226 CB_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 6.955334e-05 ; 0.450325 -6.955334e-05 2.044277e-02 1.569315e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 211 227 CB_GB_1_Protein_29 CA_GB_1_Protein_31 1 0.000000e+00 4.515109e-05 ; 0.434399 -4.515109e-05 4.512640e-03 2.483046e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 211 228 + CB_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 2.926863e-05 ; 0.418987 -2.926863e-05 0.000000e+00 1.150471e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 229 + CB_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 3.729327e-05 ; 0.427533 -3.729327e-05 0.000000e+00 1.142640e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 230 + CB_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 2.807197e-05 ; 0.417532 -2.807197e-05 0.000000e+00 6.079415e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 231 + CB_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 3.150397e-05 ; 0.421564 -3.150397e-05 0.000000e+00 6.947253e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 232 + CB_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.860566e-05 ; 0.403463 -1.860566e-05 0.000000e+00 3.959556e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 211 233 + CB_GB_1_Protein_29 C_GB_1_Protein_31 1 0.000000e+00 9.498100e-06 ; 0.381478 -9.498100e-06 0.000000e+00 3.389444e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 234 + CB_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 5.227356e-06 ; 0.362958 -5.227356e-06 0.000000e+00 4.390268e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 211 235 CB_GB_1_Protein_29 N_GB_1_Protein_32 1 0.000000e+00 7.663629e-06 ; 0.374717 -7.663629e-06 3.725052e-03 4.075750e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 211 236 CB_GB_1_Protein_29 CA_GB_1_Protein_32 1 1.061655e-02 3.057550e-04 ; 0.553645 9.215796e-02 3.792728e-01 1.859205e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 211 237 CB_GB_1_Protein_29 CB_GB_1_Protein_32 1 6.614144e-03 8.848842e-05 ; 0.487232 1.235950e-01 7.025179e-01 1.231097e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 238 @@ -8350,7 +10641,8 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_29 CD_GB_1_Protein_32 1 3.700601e-03 3.132282e-05 ; 0.451438 1.093009e-01 2.496292e-01 6.983270e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 240 CB_GB_1_Protein_29 OE1_GB_1_Protein_32 1 1.263867e-03 3.678401e-06 ; 0.377856 1.085634e-01 1.842922e-01 5.281417e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 211 241 CB_GB_1_Protein_29 NE2_GB_1_Protein_32 1 1.998568e-03 9.818590e-06 ; 0.412308 1.017019e-01 2.789033e-01 1.000470e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 211 242 - CB_GB_1_Protein_29 N_GB_1_Protein_33 1 0.000000e+00 9.719809e-06 ; 0.382212 -9.719809e-06 5.187250e-05 2.055025e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 211 245 + CB_GB_1_Protein_29 C_GB_1_Protein_32 1 0.000000e+00 1.489071e-05 ; 0.396044 -1.489071e-05 0.000000e+00 1.352045e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 243 + CB_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 4.911432e-06 ; 0.361078 -4.911432e-06 0.000000e+00 1.861640e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 211 244 CB_GB_1_Protein_29 CA_GB_1_Protein_33 1 0.000000e+00 1.158399e-03 ; 0.569274 -1.158399e-03 6.479972e-03 1.553697e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 211 246 CB_GB_1_Protein_29 CB_GB_1_Protein_33 1 9.790456e-03 2.181246e-04 ; 0.530457 1.098604e-01 9.359624e-02 2.570815e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 211 247 CB_GB_1_Protein_29 CG_GB_1_Protein_33 1 3.386276e-03 4.067694e-05 ; 0.478561 7.047522e-02 9.439892e-03 9.407375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 248 @@ -8359,6 +10651,10 @@ OE2_GB_1_Protein_27 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_29 CE1_GB_1_Protein_33 1 1.307676e-03 5.960474e-06 ; 0.407190 7.172313e-02 3.323198e-02 3.179245e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 251 CB_GB_1_Protein_29 CE2_GB_1_Protein_33 1 1.450692e-03 6.644884e-06 ; 0.407523 7.917774e-02 3.859111e-02 2.892812e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 252 CB_GB_1_Protein_29 CZ_GB_1_Protein_33 1 0.000000e+00 1.513609e-05 ; 0.396583 -1.513609e-05 3.497595e-02 3.771977e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 253 + CB_GB_1_Protein_29 C_GB_1_Protein_33 1 0.000000e+00 1.383266e-05 ; 0.393618 -1.383266e-05 0.000000e+00 7.248950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 211 255 + CB_GB_1_Protein_29 O_GB_1_Protein_33 1 0.000000e+00 4.275273e-06 ; 0.356928 -4.275273e-06 0.000000e+00 5.733375e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 211 256 + CB_GB_1_Protein_29 CA_GB_1_Protein_34 1 0.000000e+00 7.463977e-05 ; 0.452982 -7.463977e-05 0.000000e+00 1.328162e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 211 258 + CB_GB_1_Protein_29 CB_GB_1_Protein_34 1 0.000000e+00 2.822991e-05 ; 0.417727 -2.822991e-05 0.000000e+00 1.960840e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 211 259 CG1_GB_1_Protein_29 O_GB_1_Protein_29 1 0.000000e+00 2.512891e-06 ; 0.341466 -2.512891e-06 9.925621e-01 9.161769e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 215 CG1_GB_1_Protein_29 N_GB_1_Protein_30 1 0.000000e+00 3.560018e-06 ; 0.351523 -3.560018e-06 9.979083e-01 9.859904e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 212 216 CG1_GB_1_Protein_29 CA_GB_1_Protein_30 1 0.000000e+00 2.117648e-05 ; 0.407838 -2.117648e-05 7.248340e-01 7.662034e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 212 217 @@ -8369,14 +10665,27 @@ CG1_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 7.194557e-05 ; 0.4515 CG1_GB_1_Protein_29 CE1_GB_1_Protein_30 1 1.561553e-03 6.531596e-06 ; 0.401400 9.333274e-02 4.017630e-01 1.895183e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 222 CG1_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 6.839999e-05 ; 0.449698 -6.839999e-05 1.750128e-02 2.253631e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 223 CG1_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 3.754527e-05 ; 0.427773 -3.754527e-05 5.500419e-02 1.345912e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 224 -CG1_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 7.216117e-06 ; 0.372842 -7.216117e-06 4.295750e-05 3.510037e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 225 +CG1_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 5.762042e-06 ; 0.365916 -5.762042e-06 4.295750e-05 3.510037e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 225 +CG1_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 3.686877e-06 ; 0.352551 -3.686877e-06 0.000000e+00 2.234441e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 226 +CG1_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 4.235608e-06 ; 0.356651 -4.235608e-06 0.000000e+00 9.212740e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 212 227 +CG1_GB_1_Protein_29 CA_GB_1_Protein_31 1 0.000000e+00 2.842128e-05 ; 0.417962 -2.842128e-05 0.000000e+00 1.585023e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 212 228 +CG1_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 1.785388e-05 ; 0.402079 -1.785388e-05 0.000000e+00 8.809296e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 229 +CG1_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 1.636910e-05 ; 0.399180 -1.636910e-05 0.000000e+00 8.502161e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 230 +CG1_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 1.518972e-05 ; 0.396700 -1.518972e-05 0.000000e+00 5.588897e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 231 +CG1_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 2.246137e-05 ; 0.409845 -2.246137e-05 0.000000e+00 5.847617e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 232 +CG1_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.095723e-05 ; 0.386048 -1.095723e-05 0.000000e+00 3.486327e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 212 233 +CG1_GB_1_Protein_29 C_GB_1_Protein_31 1 0.000000e+00 4.110839e-06 ; 0.355763 -4.110839e-06 0.000000e+00 2.972546e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 234 +CG1_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 3.936533e-06 ; 0.354481 -3.936533e-06 0.000000e+00 3.446341e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 235 +CG1_GB_1_Protein_29 N_GB_1_Protein_32 1 0.000000e+00 1.479908e-06 ; 0.326728 -1.479908e-06 0.000000e+00 4.851142e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 212 236 CG1_GB_1_Protein_29 CA_GB_1_Protein_32 1 0.000000e+00 1.425027e-05 ; 0.394595 -1.425027e-05 3.219952e-03 1.744985e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 212 237 CG1_GB_1_Protein_29 CB_GB_1_Protein_32 1 0.000000e+00 1.368113e-04 ; 0.476442 -1.368113e-04 1.168537e-01 1.254015e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 238 CG1_GB_1_Protein_29 CG_GB_1_Protein_32 1 0.000000e+00 4.515014e-05 ; 0.434398 -4.515014e-05 7.282544e-02 1.368359e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 239 CG1_GB_1_Protein_29 CD_GB_1_Protein_32 1 1.772265e-03 9.578307e-06 ; 0.418916 8.198017e-02 1.037697e-01 7.097070e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 240 CG1_GB_1_Protein_29 OE1_GB_1_Protein_32 1 5.697196e-04 9.029142e-07 ; 0.341453 8.987021e-02 1.087640e-01 5.746072e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 241 CG1_GB_1_Protein_29 NE2_GB_1_Protein_32 1 7.527980e-04 1.727626e-06 ; 0.363186 8.200627e-02 1.422267e-01 9.718938e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 212 242 -CG1_GB_1_Protein_29 N_GB_1_Protein_33 1 0.000000e+00 5.177641e-06 ; 0.362669 -5.177641e-06 8.875000e-07 8.173825e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 212 245 +CG1_GB_1_Protein_29 C_GB_1_Protein_32 1 0.000000e+00 5.615468e-06 ; 0.365131 -5.615468e-06 0.000000e+00 1.945000e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 243 +CG1_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 1.755188e-06 ; 0.331406 -1.755188e-06 0.000000e+00 1.652950e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 244 +CG1_GB_1_Protein_29 N_GB_1_Protein_33 1 0.000000e+00 2.949849e-06 ; 0.346059 -2.949849e-06 8.875000e-07 8.173825e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 212 245 CG1_GB_1_Protein_29 CA_GB_1_Protein_33 1 0.000000e+00 3.937274e-04 ; 0.520315 -3.937274e-04 9.251280e-03 1.962775e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 212 246 CG1_GB_1_Protein_29 CB_GB_1_Protein_33 1 4.980948e-03 5.400954e-05 ; 0.470464 1.148401e-01 1.182061e-01 2.758592e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 212 247 CG1_GB_1_Protein_29 CG_GB_1_Protein_33 1 1.834243e-03 9.670632e-06 ; 0.417189 8.697585e-02 1.380696e-02 8.018900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 248 @@ -8386,6 +10695,12 @@ CG1_GB_1_Protein_29 CE1_GB_1_Protein_33 1 3.617891e-04 4.446291e-07 ; 0.3272 CG1_GB_1_Protein_29 CE2_GB_1_Protein_33 1 3.728006e-04 4.799843e-07 ; 0.329831 7.238795e-02 3.652778e-02 3.419350e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 252 CG1_GB_1_Protein_29 CZ_GB_1_Protein_33 1 0.000000e+00 1.217532e-06 ; 0.321457 -1.217532e-06 3.535669e-02 4.067757e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 253 CG1_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.629426e-06 ; 0.329359 -1.629426e-06 2.801626e-02 4.739555e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 212 254 +CG1_GB_1_Protein_29 O_GB_1_Protein_33 1 0.000000e+00 1.558641e-06 ; 0.328142 -1.558641e-06 0.000000e+00 6.051225e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 212 256 +CG1_GB_1_Protein_29 CA_GB_1_Protein_34 1 0.000000e+00 2.723423e-05 ; 0.416479 -2.723423e-05 0.000000e+00 1.420260e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 212 258 +CG1_GB_1_Protein_29 CB_GB_1_Protein_34 1 0.000000e+00 9.989002e-06 ; 0.383084 -9.989002e-06 0.000000e+00 1.591730e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 212 259 +CG1_GB_1_Protein_29 ND2_GB_1_Protein_35 1 0.000000e+00 5.067559e-06 ; 0.362021 -5.067559e-06 0.000000e+00 8.006250e-04 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 212 267 +CG1_GB_1_Protein_29 CG_GB_1_Protein_36 1 0.000000e+00 5.070058e-06 ; 0.362035 -5.070058e-06 0.000000e+00 8.008100e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 212 273 +CG1_GB_1_Protein_29 OD1_GB_1_Protein_36 1 0.000000e+00 1.260381e-06 ; 0.322385 -1.260381e-06 0.000000e+00 6.000875e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 212 274 CG2_GB_1_Protein_29 O_GB_1_Protein_29 1 0.000000e+00 3.504696e-06 ; 0.351065 -3.504696e-06 9.069041e-01 9.623128e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 213 215 CG2_GB_1_Protein_29 N_GB_1_Protein_30 1 0.000000e+00 2.446706e-06 ; 0.340708 -2.446706e-06 9.997723e-01 9.610601e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 213 216 CG2_GB_1_Protein_29 CA_GB_1_Protein_30 1 0.000000e+00 2.197522e-05 ; 0.409098 -2.197522e-05 7.933041e-01 6.175695e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 213 217 @@ -8396,14 +10711,26 @@ CG2_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 9.452231e-05 ; 0.4619 CG2_GB_1_Protein_29 CE1_GB_1_Protein_30 1 1.256242e-03 5.293932e-06 ; 0.401900 7.452603e-02 2.292509e-01 2.001003e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 222 CG2_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 5.295184e-05 ; 0.440207 -5.295184e-05 2.784993e-02 1.802830e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 223 CG2_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 2.559691e-05 ; 0.414332 -2.559691e-05 6.049922e-02 1.305546e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 224 -CG2_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 7.960526e-06 ; 0.375905 -7.960526e-06 4.937500e-06 2.099772e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 225 +CG2_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 5.176811e-06 ; 0.362665 -5.176811e-06 4.937500e-06 2.099772e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 225 +CG2_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 3.553707e-06 ; 0.351472 -3.553707e-06 0.000000e+00 1.353602e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 213 226 +CG2_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 2.841026e-06 ; 0.344977 -2.841026e-06 0.000000e+00 4.814837e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 213 227 +CG2_GB_1_Protein_29 CA_GB_1_Protein_31 1 0.000000e+00 2.310355e-05 ; 0.410809 -2.310355e-05 0.000000e+00 9.337901e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 213 228 +CG2_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 1.446183e-05 ; 0.395080 -1.446183e-05 0.000000e+00 5.697626e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 229 +CG2_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 1.652387e-05 ; 0.399493 -1.652387e-05 0.000000e+00 5.861129e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 230 +CG2_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 1.615151e-05 ; 0.398735 -1.615151e-05 0.000000e+00 3.924267e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 231 +CG2_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 1.824540e-05 ; 0.402806 -1.824540e-05 0.000000e+00 4.648308e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 232 +CG2_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 7.420590e-06 ; 0.373712 -7.420590e-06 0.000000e+00 2.554202e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 213 233 +CG2_GB_1_Protein_29 C_GB_1_Protein_31 1 0.000000e+00 3.750831e-06 ; 0.353056 -3.750831e-06 0.000000e+00 1.827552e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 234 +CG2_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 4.639808e-06 ; 0.359370 -4.639808e-06 0.000000e+00 2.676703e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 213 235 +CG2_GB_1_Protein_29 N_GB_1_Protein_32 1 0.000000e+00 3.428905e-06 ; 0.350426 -3.428905e-06 0.000000e+00 3.130937e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 213 236 CG2_GB_1_Protein_29 CA_GB_1_Protein_32 1 0.000000e+00 8.650697e-05 ; 0.458586 -8.650697e-05 2.008689e-02 1.287673e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 213 237 CG2_GB_1_Protein_29 CB_GB_1_Protein_32 1 2.150557e-03 1.633414e-05 ; 0.443361 7.078568e-02 9.576191e-02 9.446747e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 238 CG2_GB_1_Protein_29 CG_GB_1_Protein_32 1 0.000000e+00 2.849827e-05 ; 0.418056 -2.849827e-05 5.620644e-02 1.089946e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 239 CG2_GB_1_Protein_29 CD_GB_1_Protein_32 1 0.000000e+00 7.111846e-06 ; 0.372390 -7.111846e-06 5.819361e-02 6.417720e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 240 CG2_GB_1_Protein_29 OE1_GB_1_Protein_32 1 4.845504e-04 7.662652e-07 ; 0.341329 7.660177e-02 6.106047e-02 4.979655e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 213 241 CG2_GB_1_Protein_29 NE2_GB_1_Protein_32 1 9.013962e-04 2.429107e-06 ; 0.373040 8.362282e-02 1.207347e-01 7.825237e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 213 242 -CG2_GB_1_Protein_29 N_GB_1_Protein_33 1 0.000000e+00 3.075790e-06 ; 0.347267 -3.075790e-06 1.799850e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 213 245 +CG2_GB_1_Protein_29 C_GB_1_Protein_32 1 0.000000e+00 5.229428e-06 ; 0.362970 -5.229428e-06 0.000000e+00 1.037865e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 243 +CG2_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 1.766071e-06 ; 0.331577 -1.766071e-06 0.000000e+00 1.747535e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 213 244 CG2_GB_1_Protein_29 CA_GB_1_Protein_33 1 0.000000e+00 3.582085e-04 ; 0.516232 -3.582085e-04 7.116232e-03 1.781377e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 213 246 CG2_GB_1_Protein_29 CB_GB_1_Protein_33 1 4.135331e-03 4.530491e-05 ; 0.471273 9.436592e-02 2.667586e-02 1.216515e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 213 247 CG2_GB_1_Protein_29 CG_GB_1_Protein_33 1 0.000000e+00 2.515450e-05 ; 0.413731 -2.515450e-05 6.895822e-03 7.556975e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 248 @@ -8413,16 +10740,24 @@ CG2_GB_1_Protein_29 CE1_GB_1_Protein_33 1 0.000000e+00 2.392175e-06 ; 0.3400 CG2_GB_1_Protein_29 CE2_GB_1_Protein_33 1 0.000000e+00 1.974538e-06 ; 0.334674 -1.974538e-06 1.516165e-02 2.603302e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 252 CG2_GB_1_Protein_29 CZ_GB_1_Protein_33 1 0.000000e+00 1.038583e-06 ; 0.317227 -1.038583e-06 1.572627e-02 2.835017e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 213 253 CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.319327 -1.124144e-06 1.384962e-02 4.439840e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 213 254 +CG2_GB_1_Protein_29 CA_GB_1_Protein_34 1 0.000000e+00 2.646314e-05 ; 0.415483 -2.646314e-05 0.000000e+00 1.106342e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 213 258 +CG2_GB_1_Protein_29 CB_GB_1_Protein_34 1 0.000000e+00 1.016320e-05 ; 0.383636 -1.016320e-05 0.000000e+00 1.860150e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 213 259 C_GB_1_Protein_29 CG_GB_1_Protein_30 1 0.000000e+00 6.047313e-06 ; 0.367392 -6.047313e-06 1.000000e+00 9.423918e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 219 C_GB_1_Protein_29 CD1_GB_1_Protein_30 1 0.000000e+00 7.100973e-06 ; 0.372343 -7.100973e-06 9.985301e-01 5.091092e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 220 C_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.177615e-02 5.061901e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 221 C_GB_1_Protein_29 CE1_GB_1_Protein_30 1 0.000000e+00 9.073631e-06 ; 0.380028 -9.073631e-06 4.923626e-02 8.939088e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 222 + C_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 2.112410e-06 ; 0.336562 -2.112410e-06 0.000000e+00 8.792540e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 223 + C_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 1.307867e-06 ; 0.323380 -1.307867e-06 0.000000e+00 7.709825e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 224 C_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 8.644576e-06 ; 0.378497 -8.644576e-06 9.984576e-01 8.937588e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 214 226 C_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 7.936080e-07 ; 0.310194 -7.936080e-07 1.000000e+00 9.467277e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 214 227 C_GB_1_Protein_29 CA_GB_1_Protein_31 1 0.000000e+00 4.225990e-06 ; 0.356583 -4.225990e-06 9.999912e-01 7.606930e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 214 228 C_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 1.199907e-05 ; 0.388982 -1.199907e-05 4.470463e-01 1.713416e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 229 C_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 3.751039e-05 ; 0.427739 -3.751039e-05 7.512830e-03 1.444537e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 230 + C_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 4.168055e-06 ; 0.356173 -4.168055e-06 0.000000e+00 2.032319e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 231 + C_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 3.675888e-06 ; 0.352463 -3.675888e-06 0.000000e+00 1.396317e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 232 + C_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.698080e-06 ; 0.330494 -1.698080e-06 0.000000e+00 1.365019e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 214 233 C_GB_1_Protein_29 C_GB_1_Protein_31 1 2.243848e-03 1.134207e-05 ; 0.414270 1.109774e-01 8.642562e-01 2.288663e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 234 + C_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 5.419795e-07 ; 0.300491 -5.419795e-07 0.000000e+00 1.926748e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 214 235 C_GB_1_Protein_29 N_GB_1_Protein_32 1 1.224479e-03 1.919043e-06 ; 0.340818 1.953251e-01 9.941823e-01 1.666362e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 214 236 C_GB_1_Protein_29 CA_GB_1_Protein_32 1 3.121671e-03 1.408927e-05 ; 0.406522 1.729123e-01 9.954294e-01 3.473882e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 214 237 C_GB_1_Protein_29 CB_GB_1_Protein_32 1 1.957499e-03 5.587484e-06 ; 0.376634 1.714457e-01 9.869904e-01 3.613750e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 238 @@ -8431,7 +10766,7 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 C_GB_1_Protein_29 OE1_GB_1_Protein_32 1 1.458940e-03 3.825372e-06 ; 0.371341 1.391045e-01 4.337727e-02 8.525500e-05 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 214 241 C_GB_1_Protein_29 NE2_GB_1_Protein_32 1 1.565044e-03 3.999145e-06 ; 0.369749 1.531179e-01 1.525476e-01 1.017422e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 214 242 C_GB_1_Protein_29 C_GB_1_Protein_32 1 4.960575e-03 2.927465e-05 ; 0.425102 2.101418e-01 4.433516e-01 1.362500e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 243 - C_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 1.477061e-06 ; 0.326675 -1.477061e-06 1.442500e-06 6.088825e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 214 244 + C_GB_1_Protein_29 O_GB_1_Protein_32 1 0.000000e+00 8.576572e-07 ; 0.312207 -8.576572e-07 1.442500e-06 6.088825e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 214 244 C_GB_1_Protein_29 N_GB_1_Protein_33 1 2.373339e-03 6.114282e-06 ; 0.370252 2.303108e-01 8.577540e-01 1.997625e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 214 245 C_GB_1_Protein_29 CA_GB_1_Protein_33 1 8.026603e-03 6.999096e-05 ; 0.453682 2.301238e-01 8.525238e-01 2.786075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 214 246 C_GB_1_Protein_29 CB_GB_1_Protein_33 1 3.965761e-03 1.785523e-05 ; 0.406356 2.202052e-01 8.917427e-01 6.621875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 214 247 @@ -8441,18 +10776,24 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 C_GB_1_Protein_29 CE1_GB_1_Protein_33 1 1.969597e-03 7.909559e-06 ; 0.398684 1.226147e-01 2.528904e-02 2.015625e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 251 C_GB_1_Protein_29 CE2_GB_1_Protein_33 1 1.650498e-03 5.231054e-06 ; 0.383262 1.301909e-01 3.240372e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 252 C_GB_1_Protein_29 CZ_GB_1_Protein_33 1 2.169613e-03 1.050015e-05 ; 0.411278 1.120751e-01 1.791253e-02 1.949000e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 214 253 - C_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.364840e-06 ; 0.324531 -1.364840e-06 1.520450e-04 6.819475e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 214 254 + C_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.201206e-06 ; 0.321096 -1.201206e-06 1.520450e-04 6.819475e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 214 254 O_GB_1_Protein_29 O_GB_1_Protein_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 215 215 O_GB_1_Protein_29 CB_GB_1_Protein_30 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999207e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 215 218 O_GB_1_Protein_29 CG_GB_1_Protein_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.824671e-02 3.762886e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 219 O_GB_1_Protein_29 CD1_GB_1_Protein_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.479780e-01 2.057295e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 220 - O_GB_1_Protein_29 CE1_GB_1_Protein_30 1 0.000000e+00 8.074371e-07 ; 0.310641 -8.074371e-07 2.354500e-04 3.687659e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 222 + O_GB_1_Protein_29 CD2_GB_1_Protein_30 1 0.000000e+00 4.463215e-06 ; 0.358210 -4.463215e-06 0.000000e+00 2.051851e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 221 + O_GB_1_Protein_29 CE1_GB_1_Protein_30 1 0.000000e+00 7.359730e-07 ; 0.308251 -7.359730e-07 2.354500e-04 3.687659e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 222 + O_GB_1_Protein_29 CE2_GB_1_Protein_30 1 0.000000e+00 8.899719e-07 ; 0.313171 -8.899719e-07 0.000000e+00 3.236413e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 223 + O_GB_1_Protein_29 CZ_GB_1_Protein_30 1 0.000000e+00 4.508725e-07 ; 0.295918 -4.508725e-07 0.000000e+00 9.920225e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 224 O_GB_1_Protein_29 C_GB_1_Protein_30 1 0.000000e+00 7.236963e-07 ; 0.307820 -7.236963e-07 9.999904e-01 9.778749e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 225 O_GB_1_Protein_29 O_GB_1_Protein_30 1 0.000000e+00 6.406861e-06 ; 0.369165 -6.406861e-06 1.000000e+00 8.537712e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 215 226 O_GB_1_Protein_29 N_GB_1_Protein_31 1 0.000000e+00 1.900552e-06 ; 0.333611 -1.900552e-06 9.970272e-01 5.962751e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 215 227 O_GB_1_Protein_29 CA_GB_1_Protein_31 1 0.000000e+00 5.256220e-06 ; 0.363125 -5.256220e-06 9.809468e-01 4.533015e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 215 228 O_GB_1_Protein_29 CB_GB_1_Protein_31 1 0.000000e+00 2.198979e-05 ; 0.409121 -2.198979e-05 8.965910e-03 1.842728e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 215 229 O_GB_1_Protein_29 CG_GB_1_Protein_31 1 0.000000e+00 4.790932e-06 ; 0.360331 -4.790932e-06 6.671075e-04 1.754104e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 215 230 + O_GB_1_Protein_29 CD_GB_1_Protein_31 1 0.000000e+00 2.916013e-06 ; 0.345726 -2.916013e-06 0.000000e+00 5.182223e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 215 231 + O_GB_1_Protein_29 CE_GB_1_Protein_31 1 0.000000e+00 2.531275e-06 ; 0.341674 -2.531275e-06 0.000000e+00 4.056000e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 215 232 + O_GB_1_Protein_29 NZ_GB_1_Protein_31 1 0.000000e+00 1.670859e-06 ; 0.330049 -1.670859e-06 0.000000e+00 2.913828e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 215 233 O_GB_1_Protein_29 C_GB_1_Protein_31 1 1.158332e-03 2.869895e-06 ; 0.367851 1.168799e-01 6.929973e-01 1.512835e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 234 O_GB_1_Protein_29 O_GB_1_Protein_31 1 0.000000e+00 5.927742e-05 ; 0.444366 -5.927742e-05 1.229495e-01 6.169078e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 215 235 O_GB_1_Protein_29 N_GB_1_Protein_32 1 3.174525e-04 1.483740e-07 ; 0.278578 1.698008e-01 9.841762e-01 3.802705e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 215 236 @@ -8474,7 +10815,6 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 O_GB_1_Protein_29 CE2_GB_1_Protein_33 1 4.529843e-04 3.780468e-07 ; 0.306839 1.356941e-01 3.879700e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 252 O_GB_1_Protein_29 CZ_GB_1_Protein_33 1 9.550331e-04 1.847315e-06 ; 0.352983 1.234343e-01 2.597639e-02 2.198225e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 253 O_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 3.930824e-07 ; 0.292555 -3.930824e-07 6.075475e-04 1.138385e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 215 254 - O_GB_1_Protein_29 C_GB_1_Protein_33 1 0.000000e+00 9.487030e-07 ; 0.314843 -9.487030e-07 1.474975e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 215 255 O_GB_1_Protein_29 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 215 256 O_GB_1_Protein_29 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 215 261 O_GB_1_Protein_29 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 215 266 @@ -8518,17 +10858,20 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 N_GB_1_Protein_30 CD2_GB_1_Protein_30 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.998927e-01 8.358167e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 221 N_GB_1_Protein_30 CE1_GB_1_Protein_30 1 0.000000e+00 2.825914e-06 ; 0.344823 -2.825914e-06 5.856722e-01 2.563946e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 222 N_GB_1_Protein_30 CE2_GB_1_Protein_30 1 0.000000e+00 1.451053e-05 ; 0.395191 -1.451053e-05 9.694462e-03 2.494366e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 223 - N_GB_1_Protein_30 CZ_GB_1_Protein_30 1 0.000000e+00 1.272623e-06 ; 0.322645 -1.272623e-06 7.057000e-05 2.509282e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 224 + N_GB_1_Protein_30 CZ_GB_1_Protein_30 1 0.000000e+00 9.059725e-07 ; 0.313636 -9.059725e-07 7.057000e-05 2.509282e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 224 N_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 3.391304e-06 ; 0.350104 -3.391304e-06 1.000000e+00 9.999576e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 216 228 N_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 5.033418e-06 ; 0.361817 -5.033418e-06 6.930359e-01 2.192603e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 229 N_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 2.475313e-05 ; 0.413177 -2.475313e-05 7.464560e-03 1.094782e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 230 + N_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 3.490270e-06 ; 0.350944 -3.490270e-06 0.000000e+00 6.312005e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 231 + N_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 4.662651e-06 ; 0.359517 -4.662651e-06 0.000000e+00 3.603608e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 232 + N_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 1.775211e-06 ; 0.331719 -1.775211e-06 0.000000e+00 1.793430e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 216 233 N_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 1.988400e-06 ; 0.334869 -1.988400e-06 4.159554e-01 4.493237e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 234 + N_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 3.373725e-07 ; 0.288852 -3.373725e-07 0.000000e+00 1.871918e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 216 235 N_GB_1_Protein_30 N_GB_1_Protein_32 1 1.921953e-03 5.461697e-06 ; 0.376355 1.690822e-01 8.165598e-01 3.230132e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 216 236 N_GB_1_Protein_30 CA_GB_1_Protein_32 1 6.510256e-03 6.360656e-05 ; 0.462364 1.665843e-01 6.829123e-01 2.931522e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 216 237 N_GB_1_Protein_30 CB_GB_1_Protein_32 1 4.140186e-03 3.057623e-05 ; 0.441293 1.401508e-01 1.328504e-01 1.354342e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 238 N_GB_1_Protein_30 CG_GB_1_Protein_32 1 1.950982e-03 1.306803e-05 ; 0.434170 7.281757e-02 2.350448e-02 2.169530e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 239 - N_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 2.475339e-06 ; 0.341038 -2.475339e-06 3.302500e-06 1.762450e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 240 - N_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 1.661906e-06 ; 0.329901 -1.661906e-06 2.081225e-04 2.041100e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 216 242 + N_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 4.912319e-07 ; 0.298040 -4.912319e-07 0.000000e+00 5.483800e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 216 244 N_GB_1_Protein_30 N_GB_1_Protein_33 1 2.233217e-03 8.485911e-06 ; 0.395028 1.469275e-01 5.603161e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 216 245 N_GB_1_Protein_30 CA_GB_1_Protein_33 1 8.263542e-03 9.196857e-05 ; 0.472511 1.856235e-01 1.987598e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 216 246 N_GB_1_Protein_30 CB_GB_1_Protein_33 1 5.249250e-03 3.135212e-05 ; 0.425953 2.197190e-01 6.065225e-01 2.822375e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 216 247 @@ -8536,24 +10879,26 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 N_GB_1_Protein_30 CD1_GB_1_Protein_33 1 1.587727e-03 6.410306e-06 ; 0.399041 9.831345e-02 1.141814e-02 1.081000e-05 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 249 N_GB_1_Protein_30 CD2_GB_1_Protein_33 1 1.776301e-03 6.830379e-06 ; 0.395811 1.154858e-01 2.002743e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 250 N_GB_1_Protein_30 CE2_GB_1_Protein_33 1 1.195162e-03 4.832152e-06 ; 0.399134 7.390148e-02 5.136715e-03 5.083750e-05 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 252 - N_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 1.934643e-06 ; 0.334105 -1.934643e-06 5.201250e-05 2.798525e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 253 - N_GB_1_Protein_30 CH2_GB_1_Protein_43 1 0.000000e+00 1.514875e-06 ; 0.327364 -1.514875e-06 4.421850e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 216 329 + N_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 6.728019e-07 ; 0.305955 -6.728019e-07 0.000000e+00 5.141150e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 216 254 CA_GB_1_Protein_30 CE1_GB_1_Protein_30 1 0.000000e+00 1.030481e-05 ; 0.384079 -1.030481e-05 9.999977e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 222 CA_GB_1_Protein_30 CE2_GB_1_Protein_30 1 0.000000e+00 4.628144e-05 ; 0.435295 -4.628144e-05 1.000000e+00 9.999989e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 223 CA_GB_1_Protein_30 CZ_GB_1_Protein_30 1 0.000000e+00 1.657295e-05 ; 0.399592 -1.657295e-05 9.999856e-01 9.992903e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 224 CA_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 5.382433e-05 ; 0.440807 -5.382433e-05 9.999951e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 229 CA_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 8.659767e-05 ; 0.458626 -8.659767e-05 5.602804e-01 8.611072e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 230 CA_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 2.339195e-04 ; 0.498221 -2.339195e-04 1.494997e-02 2.791863e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 231 - CA_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 2.762755e-05 ; 0.416977 -2.762755e-05 2.248025e-04 6.842792e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 232 + CA_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 2.468676e-05 ; 0.413084 -2.468676e-05 2.248025e-04 6.842792e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 232 + CA_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 9.907283e-06 ; 0.382821 -9.907283e-06 0.000000e+00 3.000358e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 217 233 CA_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 8.568625e-06 ; 0.378218 -8.568625e-06 9.999975e-01 9.999795e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 234 CA_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 4.159469e-05 ; 0.431439 -4.159469e-05 5.779443e-02 7.109228e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 217 235 CA_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 2.439315e-06 ; 0.340622 -2.439315e-06 9.999990e-01 4.146842e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 217 236 CA_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.636831e-05 ; 0.399178 -1.636831e-05 9.999909e-01 3.918146e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 217 237 CA_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 3.090525e-05 ; 0.420891 -3.090525e-05 9.131559e-01 9.944583e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 238 CA_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 6.108396e-05 ; 0.445479 -6.108396e-05 9.624948e-02 1.183234e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 239 - CA_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 8.287243e-06 ; 0.377167 -8.287243e-06 1.852025e-04 8.966955e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 240 + CA_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 6.751855e-06 ; 0.370782 -6.751855e-06 1.852025e-04 8.966955e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 240 + CA_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 5.337953e-06 ; 0.363592 -5.337953e-06 0.000000e+00 4.100418e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 217 241 CA_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 5.495500e-06 ; 0.364475 -5.495500e-06 2.737342e-03 1.534798e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 217 242 CA_GB_1_Protein_30 C_GB_1_Protein_32 1 5.293595e-03 6.192961e-05 ; 0.476458 1.131210e-01 9.173542e-01 2.264721e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 243 + CA_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 3.038375e-06 ; 0.346913 -3.038375e-06 0.000000e+00 3.196752e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 217 244 CA_GB_1_Protein_30 N_GB_1_Protein_33 1 2.469294e-03 8.621011e-06 ; 0.389491 1.768184e-01 9.998855e-01 3.070760e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 217 245 CA_GB_1_Protein_30 CA_GB_1_Protein_33 1 4.075958e-03 2.919713e-05 ; 0.439054 1.422522e-01 9.999955e-01 9.517025e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 217 246 CA_GB_1_Protein_30 CB_GB_1_Protein_33 1 1.482222e-03 3.893306e-06 ; 0.371450 1.410744e-01 1.000000e+00 9.891015e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 217 247 @@ -8563,12 +10908,12 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 CA_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 4.376665e-05 ; 0.433273 -4.376665e-05 2.217866e-02 3.764987e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 251 CA_GB_1_Protein_30 CE2_GB_1_Protein_33 1 1.652709e-03 9.303493e-06 ; 0.421769 7.339844e-02 3.455144e-02 3.129152e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 252 CA_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 1.284261e-04 ; 0.473938 -1.284261e-04 1.180336e-02 3.228772e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 253 + CA_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 7.143206e-06 ; 0.372527 -7.143206e-06 0.000000e+00 3.019697e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 217 254 CA_GB_1_Protein_30 C_GB_1_Protein_33 1 1.124682e-02 1.469481e-04 ; 0.485314 2.151966e-01 6.725467e-01 5.883550e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 255 + CA_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 4.611260e-06 ; 0.359185 -4.611260e-06 0.000000e+00 1.067950e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 217 256 CA_GB_1_Protein_30 N_GB_1_Protein_34 1 7.505930e-03 6.058031e-05 ; 0.447873 2.324971e-01 9.213655e-01 2.127500e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 217 257 CA_GB_1_Protein_30 CA_GB_1_Protein_34 1 1.940455e-02 4.806317e-04 ; 0.539906 1.958550e-01 9.472758e-01 1.560452e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 217 258 CA_GB_1_Protein_30 CB_GB_1_Protein_34 1 1.167572e-02 1.890048e-04 ; 0.502958 1.803161e-01 7.921090e-01 2.169580e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 217 259 - CA_GB_1_Protein_30 CE2_GB_1_Protein_43 1 0.000000e+00 1.617039e-05 ; 0.398774 -1.617039e-05 7.287500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 325 - CA_GB_1_Protein_30 CE3_GB_1_Protein_43 1 0.000000e+00 1.557557e-05 ; 0.397530 -1.557557e-05 1.034600e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 326 CA_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 9.796550e-03 1.084529e-04 ; 0.472093 2.212306e-01 6.372767e-01 1.407800e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 327 CA_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 8.913149e-03 8.621710e-05 ; 0.461594 2.303610e-01 8.591660e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 328 CA_GB_1_Protein_30 CH2_GB_1_Protein_43 1 4.232613e-03 1.906497e-05 ; 0.406385 2.349206e-01 9.974042e-01 2.000500e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 217 329 @@ -8577,49 +10922,97 @@ CG2_GB_1_Protein_29 OH_GB_1_Protein_33 1 0.000000e+00 1.124144e-06 ; 0.3193 CB_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 2.158171e-05 ; 0.408483 -2.158171e-05 8.941307e-01 5.165130e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 229 CB_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 5.477234e-05 ; 0.441449 -5.477234e-05 3.685287e-01 1.461761e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 230 CB_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 9.380227e-06 ; 0.381081 -9.380227e-06 1.644895e-03 2.693421e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 231 - CB_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 1.550669e-05 ; 0.397384 -1.550669e-05 2.277250e-05 1.435703e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 232 + CB_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 9.482373e-06 ; 0.381426 -9.482373e-06 2.277250e-05 1.435703e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 232 + CB_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 6.175858e-06 ; 0.368037 -6.175858e-06 0.000000e+00 1.014843e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 218 233 CB_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 5.805450e-05 ; 0.443595 -5.805450e-05 3.509910e-02 5.609671e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 234 - CB_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 5.477998e-06 ; 0.364378 -5.477998e-06 8.797500e-06 8.520274e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 218 236 - CB_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 6.693992e-05 ; 0.448891 -6.693992e-05 5.250000e-08 1.190354e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 218 237 - CB_GB_1_Protein_30 N_GB_1_Protein_33 1 0.000000e+00 5.430171e-06 ; 0.364112 -5.430171e-06 7.445750e-05 2.920077e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 218 245 + CB_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 2.188383e-06 ; 0.337554 -2.188383e-06 0.000000e+00 2.136100e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 218 235 + CB_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 3.588895e-06 ; 0.351760 -3.588895e-06 8.797500e-06 8.520274e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 218 236 + CB_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 2.940243e-05 ; 0.419146 -2.940243e-05 5.250000e-08 1.190354e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 218 237 + CB_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 1.377243e-05 ; 0.393475 -1.377243e-05 0.000000e+00 5.649143e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 238 + CB_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 1.804970e-05 ; 0.402444 -1.804970e-05 0.000000e+00 7.048761e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 239 + CB_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 4.857080e-06 ; 0.360743 -4.857080e-06 0.000000e+00 1.517912e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 240 + CB_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 3.667326e-06 ; 0.352395 -3.667326e-06 0.000000e+00 7.144587e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 218 241 + CB_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 1.184977e-05 ; 0.388576 -1.184977e-05 0.000000e+00 2.612327e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 218 242 + CB_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 4.411353e-06 ; 0.357861 -4.411353e-06 0.000000e+00 2.644793e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 243 + CB_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 2.913108e-06 ; 0.345698 -2.913108e-06 0.000000e+00 3.632221e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 218 244 + CB_GB_1_Protein_30 N_GB_1_Protein_33 1 0.000000e+00 4.562102e-06 ; 0.358864 -4.562102e-06 7.445750e-05 2.920077e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 218 245 CB_GB_1_Protein_30 CA_GB_1_Protein_33 1 8.413312e-03 1.889590e-04 ; 0.531170 9.364972e-02 3.168297e-01 1.479117e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 218 246 CB_GB_1_Protein_30 CB_GB_1_Protein_33 1 5.751605e-03 5.993617e-05 ; 0.467358 1.379841e-01 8.601020e-01 9.412527e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 247 CB_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 6.299464e-05 ; 0.446624 -6.299464e-05 1.483515e-02 4.359725e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 249 CB_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 1.458740e-05 ; 0.395365 -1.458740e-05 2.395420e-02 5.170287e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 250 CB_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 7.887785e-06 ; 0.375618 -7.887785e-06 9.872200e-04 6.811692e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 251 CB_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 2.291225e-06 ; 0.338849 -2.291225e-06 2.923570e-03 7.421955e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 252 + CB_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 3.382142e-06 ; 0.350025 -3.382142e-06 0.000000e+00 6.869462e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 253 + CB_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 3.583236e-06 ; 0.351714 -3.583236e-06 0.000000e+00 6.290455e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 218 254 + CB_GB_1_Protein_30 C_GB_1_Protein_33 1 0.000000e+00 7.450624e-06 ; 0.373837 -7.450624e-06 0.000000e+00 1.775187e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 255 + CB_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 2.459630e-06 ; 0.340857 -2.459630e-06 0.000000e+00 2.489230e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 218 256 CB_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 3.477876e-05 ; 0.425053 -3.477876e-05 1.439210e-03 2.946955e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 218 258 CB_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 1.810142e-04 ; 0.487689 -1.810142e-04 2.056241e-02 2.806300e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 218 259 - CB_GB_1_Protein_30 CD2_GB_1_Protein_43 1 0.000000e+00 8.889586e-06 ; 0.379379 -8.889586e-06 2.056250e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 323 + CB_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 6.588480e-06 ; 0.370026 -6.588480e-06 0.000000e+00 6.256125e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 218 267 CB_GB_1_Protein_30 CE3_GB_1_Protein_43 1 6.304353e-03 6.017522e-05 ; 0.460571 1.651214e-01 1.016201e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 326 CB_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 5.844344e-03 3.819240e-05 ; 0.432388 2.235809e-01 6.882187e-01 2.001050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 327 CB_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 2.496297e-03 6.632125e-06 ; 0.372157 2.348982e-01 9.966753e-01 1.999700e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 328 CB_GB_1_Protein_30 CH2_GB_1_Protein_43 1 1.561760e-03 2.595092e-06 ; 0.344157 2.349719e-01 9.990794e-01 1.997300e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 329 - CB_GB_1_Protein_30 CA_GB_1_Protein_52 1 0.000000e+00 5.492105e-05 ; 0.441548 -5.492105e-05 1.717500e-06 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 218 396 CB_GB_1_Protein_30 CB_GB_1_Protein_52 1 1.132058e-02 1.478515e-04 ; 0.485281 2.166962e-01 5.494026e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 218 397 CB_GB_1_Protein_30 CG_GB_1_Protein_52 1 6.975912e-03 6.780231e-05 ; 0.461963 1.794310e-01 1.623038e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 398 CB_GB_1_Protein_30 CD1_GB_1_Protein_52 1 7.235611e-03 6.601954e-05 ; 0.457123 1.982521e-01 3.004616e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 399 CB_GB_1_Protein_30 CD2_GB_1_Protein_52 1 4.696696e-03 4.375921e-05 ; 0.458718 1.260247e-01 2.827415e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 400 CB_GB_1_Protein_30 CE1_GB_1_Protein_52 1 5.716162e-03 5.604078e-05 ; 0.462629 1.457622e-01 5.393524e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 401 CB_GB_1_Protein_30 CE2_GB_1_Protein_52 1 2.836437e-03 2.759872e-05 ; 0.462047 7.287815e-02 4.967562e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 218 402 - CB_GB_1_Protein_30 CG2_GB_1_Protein_54 1 0.000000e+00 1.167617e-05 ; 0.388098 -1.167617e-05 4.122575e-04 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 218 417 CG_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.904245e-01 6.963417e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 219 226 CG_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.639802e-01 8.331027e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 219 227 CG_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 1.570825e-05 ; 0.397811 -1.570825e-05 6.302375e-04 4.718043e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 219 228 + CG_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 4.529336e-06 ; 0.358649 -4.529336e-06 0.000000e+00 4.376061e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 229 + CG_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 4.557313e-06 ; 0.358833 -4.557313e-06 0.000000e+00 2.398825e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 230 + CG_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 7.946367e-06 ; 0.375850 -7.946367e-06 0.000000e+00 3.240547e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 231 + CG_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 7.844598e-06 ; 0.375446 -7.844598e-06 0.000000e+00 2.863927e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 232 + CG_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 3.096191e-06 ; 0.347458 -3.096191e-06 0.000000e+00 2.003810e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 219 233 + CG_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 2.213098e-06 ; 0.337870 -2.213098e-06 0.000000e+00 1.159688e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 234 + CG_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 8.473974e-07 ; 0.311894 -8.473974e-07 0.000000e+00 9.334364e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 219 235 + CG_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 1.929819e-06 ; 0.334036 -1.929819e-06 0.000000e+00 3.928297e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 219 236 + CG_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 7.023468e-06 ; 0.372003 -7.023468e-06 0.000000e+00 1.439934e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 219 237 + CG_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 3.226650e-06 ; 0.348655 -3.226650e-06 0.000000e+00 1.097176e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 238 + CG_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 3.799027e-06 ; 0.353432 -3.799027e-06 0.000000e+00 1.596400e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 239 + CG_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 3.127773e-06 ; 0.347752 -3.127773e-06 0.000000e+00 2.190747e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 240 + CG_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 1.033449e-06 ; 0.317096 -1.033449e-06 0.000000e+00 3.122102e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 219 241 + CG_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 1.585124e-06 ; 0.328603 -1.585124e-06 0.000000e+00 7.996585e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 219 242 + CG_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 2.662497e-06 ; 0.343116 -2.662497e-06 0.000000e+00 5.529075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 243 + CG_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 3.903026e-07 ; 0.292382 -3.903026e-07 0.000000e+00 5.172497e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 219 244 + CG_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 1.486862e-05 ; 0.395995 -1.486862e-05 0.000000e+00 1.334562e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 219 246 CG_GB_1_Protein_30 CB_GB_1_Protein_33 1 3.299022e-03 3.295235e-05 ; 0.464070 8.257035e-02 4.658376e-02 3.125045e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 247 CG_GB_1_Protein_30 CD1_GB_1_Protein_33 1 1.883853e-03 1.100140e-05 ; 0.424359 8.064654e-02 6.405265e-03 2.938275e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 249 CG_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 3.398905e-05 ; 0.424240 -3.398905e-05 1.117248e-02 1.151260e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 250 - CG_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 0.000000e+00 3.499408e-06 ; 0.351021 -3.499408e-06 3.182750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 327 + CG_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 2.877126e-06 ; 0.345340 -2.877126e-06 0.000000e+00 1.043467e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 253 + CG_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.350232e-06 ; 0.324241 -1.350232e-06 0.000000e+00 1.860190e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 219 254 + CG_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.424431e-05 ; 0.394582 -1.424431e-05 0.000000e+00 9.238475e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 219 258 + CG_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 5.635606e-06 ; 0.365240 -5.635606e-06 0.000000e+00 2.009782e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 219 259 + CG_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 2.601837e-06 ; 0.342457 -2.601837e-06 0.000000e+00 4.637150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 219 267 CG_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 3.990588e-03 2.445064e-05 ; 0.427769 1.628259e-01 9.426700e-02 1.582500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 328 CG_GB_1_Protein_30 CH2_GB_1_Protein_43 1 4.560799e-03 2.916767e-05 ; 0.430834 1.782872e-01 1.563415e-01 1.842425e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 329 CG_GB_1_Protein_30 CB_GB_1_Protein_52 1 7.079418e-03 6.497375e-05 ; 0.457569 1.928400e-01 2.516977e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 219 397 CG_GB_1_Protein_30 CG_GB_1_Protein_52 1 3.526902e-03 2.317086e-05 ; 0.432771 1.342099e-01 3.695790e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 398 CG_GB_1_Protein_30 CD1_GB_1_Protein_52 1 4.861052e-03 2.831920e-05 ; 0.424188 2.086026e-01 4.215756e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 399 CG_GB_1_Protein_30 CE1_GB_1_Protein_52 1 3.845710e-03 2.466656e-05 ; 0.431044 1.498940e-01 6.174318e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 401 - CG_GB_1_Protein_30 CE2_GB_1_Protein_52 1 0.000000e+00 3.555435e-06 ; 0.351486 -3.555435e-06 2.696500e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 402 - CG_GB_1_Protein_30 CZ_GB_1_Protein_52 1 0.000000e+00 3.441670e-06 ; 0.350535 -3.441670e-06 3.775750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 219 403 CD1_GB_1_Protein_30 C_GB_1_Protein_30 1 0.000000e+00 4.593585e-05 ; 0.435023 -4.593585e-05 9.999961e-01 8.923157e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 225 CD1_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.975272e-02 2.767064e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 220 226 +CD1_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 6.504001e-06 ; 0.369628 -6.504001e-06 0.000000e+00 3.626872e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 220 227 +CD1_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 1.825328e-05 ; 0.402821 -1.825328e-05 0.000000e+00 2.880278e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 220 228 +CD1_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 5.727379e-06 ; 0.365732 -5.727379e-06 0.000000e+00 4.704069e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 229 +CD1_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 8.631296e-06 ; 0.378448 -8.631296e-06 0.000000e+00 2.866156e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 230 +CD1_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 7.901441e-06 ; 0.375672 -7.901441e-06 0.000000e+00 9.929132e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 231 +CD1_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 5.257410e-06 ; 0.363132 -5.257410e-06 0.000000e+00 7.779080e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 232 +CD1_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 2.265211e-06 ; 0.338526 -2.265211e-06 0.000000e+00 6.490375e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 220 233 +CD1_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 2.682577e-06 ; 0.343331 -2.682577e-06 0.000000e+00 1.024134e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 234 +CD1_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 2.321777e-06 ; 0.339223 -2.321777e-06 0.000000e+00 9.709244e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 220 235 +CD1_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 1.121935e-06 ; 0.319274 -1.121935e-06 0.000000e+00 1.542635e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 220 236 +CD1_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.076607e-05 ; 0.385483 -1.076607e-05 0.000000e+00 4.392461e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 220 237 +CD1_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 5.762463e-06 ; 0.365918 -5.762463e-06 0.000000e+00 2.790608e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 238 +CD1_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 6.924880e-06 ; 0.371565 -6.924880e-06 0.000000e+00 3.535747e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 239 +CD1_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 1.590865e-06 ; 0.328702 -1.590865e-06 0.000000e+00 1.274751e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 240 +CD1_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 2.123079e-06 ; 0.336703 -2.123079e-06 0.000000e+00 8.520855e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 220 241 +CD1_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 4.170828e-06 ; 0.356193 -4.170828e-06 0.000000e+00 1.811246e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 220 242 +CD1_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 3.215657e-06 ; 0.348556 -3.215657e-06 0.000000e+00 2.841417e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 243 +CD1_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 1.026254e-06 ; 0.316911 -1.026254e-06 0.000000e+00 6.979725e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 220 244 CD1_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 1.317048e-05 ; 0.392013 -1.317048e-05 2.329932e-03 2.498577e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 220 246 CD1_GB_1_Protein_30 CB_GB_1_Protein_33 1 4.757749e-03 3.367143e-05 ; 0.438171 1.680666e-01 5.670185e-01 2.318792e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 247 CD1_GB_1_Protein_30 CG_GB_1_Protein_33 1 2.575269e-03 1.346588e-05 ; 0.416615 1.231262e-01 3.672925e-02 6.535950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 248 @@ -8628,11 +11021,44 @@ CD1_GB_1_Protein_30 CD2_GB_1_Protein_33 1 7.789628e-04 1.494623e-06 ; 0.3525 CD1_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 4.082182e-06 ; 0.355556 -4.082182e-06 1.818829e-02 2.284397e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 251 CD1_GB_1_Protein_30 CE2_GB_1_Protein_33 1 6.295396e-04 1.239562e-06 ; 0.354031 7.993145e-02 2.659220e-02 1.944807e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 252 CD1_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 2.026903e-05 ; 0.406352 -2.026903e-05 4.860095e-03 1.696772e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 253 -CD1_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.683250e-06 ; 0.330252 -1.683250e-06 8.553250e-05 3.273827e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 220 254 -CD1_GB_1_Protein_30 CB_GB_1_Protein_52 1 0.000000e+00 8.361539e-06 ; 0.377448 -8.361539e-06 3.903750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 220 397 -CD1_GB_1_Protein_30 CD1_GB_1_Protein_52 1 0.000000e+00 3.308934e-06 ; 0.349387 -3.308934e-06 5.592250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 399 +CD1_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.434181e-06 ; 0.325874 -1.434181e-06 8.553250e-05 3.273827e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 220 254 +CD1_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.561261e-07 ; 0.312161 -8.561261e-07 0.000000e+00 6.002750e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 220 256 +CD1_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.501447e-05 ; 0.396317 -1.501447e-05 0.000000e+00 1.454315e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 220 258 +CD1_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 5.715594e-06 ; 0.365669 -5.715594e-06 0.000000e+00 2.289122e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 220 259 +CD1_GB_1_Protein_30 CG_GB_1_Protein_35 1 0.000000e+00 2.682532e-06 ; 0.343330 -2.682532e-06 0.000000e+00 5.866775e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 220 265 +CD1_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 2.683525e-06 ; 0.343341 -2.683525e-06 0.000000e+00 5.905825e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 220 267 CD2_GB_1_Protein_30 C_GB_1_Protein_30 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.599254e-01 9.003826e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 225 -CD2_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 0.000000e+00 3.869531e-06 ; 0.353974 -3.869531e-06 1.064500e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 327 +CD2_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 4.161164e-06 ; 0.356124 -4.161164e-06 0.000000e+00 2.822340e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 221 226 +CD2_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 7.056179e-06 ; 0.372147 -7.056179e-06 0.000000e+00 3.708598e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 221 227 +CD2_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 1.819952e-05 ; 0.402722 -1.819952e-05 0.000000e+00 2.877662e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 221 228 +CD2_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 5.544157e-06 ; 0.364742 -5.544157e-06 0.000000e+00 5.163861e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 229 +CD2_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 6.691837e-06 ; 0.370506 -6.691837e-06 0.000000e+00 2.665955e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 230 +CD2_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 4.483117e-06 ; 0.358343 -4.483117e-06 0.000000e+00 8.131525e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 231 +CD2_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 4.732770e-06 ; 0.359964 -4.732770e-06 0.000000e+00 6.559055e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 232 +CD2_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 3.323826e-06 ; 0.349518 -3.323826e-06 0.000000e+00 3.931270e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 221 233 +CD2_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 2.766413e-06 ; 0.344212 -2.766413e-06 0.000000e+00 1.092089e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 234 +CD2_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 2.240142e-06 ; 0.338212 -2.240142e-06 0.000000e+00 1.024104e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 221 235 +CD2_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 9.266041e-07 ; 0.314225 -9.266041e-07 0.000000e+00 1.847299e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 221 236 +CD2_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.036206e-05 ; 0.384256 -1.036206e-05 0.000000e+00 4.809421e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 221 237 +CD2_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 6.374066e-06 ; 0.369007 -6.374066e-06 0.000000e+00 2.847360e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 238 +CD2_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 7.072806e-06 ; 0.372220 -7.072806e-06 0.000000e+00 3.260794e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 239 +CD2_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 2.648237e-06 ; 0.342962 -2.648237e-06 0.000000e+00 1.086344e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 240 +CD2_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 1.179437e-06 ; 0.320607 -1.179437e-06 0.000000e+00 8.569072e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 221 241 +CD2_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 9.637314e-06 ; 0.381941 -9.637314e-06 0.000000e+00 1.705990e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 221 242 +CD2_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 3.284553e-06 ; 0.349172 -3.284553e-06 0.000000e+00 3.483975e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 243 +CD2_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 1.435189e-06 ; 0.325894 -1.435189e-06 0.000000e+00 8.830687e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 221 244 +CD2_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 6.276634e-06 ; 0.368534 -6.276634e-06 0.000000e+00 4.788802e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 221 246 +CD2_GB_1_Protein_30 CB_GB_1_Protein_33 1 0.000000e+00 8.141016e-06 ; 0.376608 -8.141016e-06 0.000000e+00 4.104355e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 221 247 +CD2_GB_1_Protein_30 CG_GB_1_Protein_33 1 0.000000e+00 2.905563e-06 ; 0.345623 -2.905563e-06 0.000000e+00 1.135072e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 248 +CD2_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 3.126863e-06 ; 0.347744 -3.126863e-06 0.000000e+00 2.184860e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 249 +CD2_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 3.229316e-06 ; 0.348679 -3.229316e-06 0.000000e+00 2.958617e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 250 +CD2_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 3.265387e-06 ; 0.349002 -3.265387e-06 0.000000e+00 3.291885e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 251 +CD2_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 3.222694e-06 ; 0.348619 -3.222694e-06 0.000000e+00 2.901205e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 252 +CD2_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 3.255021e-06 ; 0.348910 -3.255021e-06 0.000000e+00 3.192442e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 253 +CD2_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 3.231377e-06 ; 0.348698 -3.231377e-06 0.000000e+00 4.661020e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 221 254 +CD2_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.561463e-07 ; 0.312161 -8.561463e-07 0.000000e+00 6.003875e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 221 256 +CD2_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.570697e-05 ; 0.397809 -1.570697e-05 0.000000e+00 2.186972e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 221 258 +CD2_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 5.969604e-06 ; 0.366997 -5.969604e-06 0.000000e+00 3.460622e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 221 259 CD2_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 4.062874e-03 2.373222e-05 ; 0.424376 1.738874e-01 1.353788e-01 8.092000e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 328 CD2_GB_1_Protein_30 CH2_GB_1_Protein_43 1 3.265416e-03 2.025094e-05 ; 0.428632 1.316351e-01 3.397176e-02 3.830000e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 329 CD2_GB_1_Protein_30 CA_GB_1_Protein_52 1 9.791125e-03 1.342547e-04 ; 0.489233 1.785154e-01 1.575132e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 221 396 @@ -8643,6 +11069,28 @@ CD2_GB_1_Protein_30 CD2_GB_1_Protein_52 1 3.477500e-03 1.563139e-05 ; 0.4062 CD2_GB_1_Protein_30 CE1_GB_1_Protein_52 1 1.599017e-03 2.724138e-06 ; 0.345591 2.346481e-01 9.885511e-01 1.999900e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 401 CD2_GB_1_Protein_30 CE2_GB_1_Protein_52 1 3.324128e-03 1.710975e-05 ; 0.415522 1.614551e-01 9.013206e-02 2.001100e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 402 CD2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.911893e-03 1.826023e-05 ; 0.408808 2.095114e-01 4.343006e-01 1.997825e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 221 403 +CE1_GB_1_Protein_30 C_GB_1_Protein_30 1 0.000000e+00 2.482440e-06 ; 0.341120 -2.482440e-06 0.000000e+00 2.154513e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 225 +CE1_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 7.795021e-07 ; 0.309731 -7.795021e-07 0.000000e+00 7.529645e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 222 226 +CE1_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 1.545759e-06 ; 0.327915 -1.545759e-06 0.000000e+00 9.053276e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 222 227 +CE1_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 1.204899e-05 ; 0.389116 -1.204899e-05 0.000000e+00 1.148366e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 222 228 +CE1_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 4.386735e-06 ; 0.357694 -4.386735e-06 0.000000e+00 1.542918e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 229 +CE1_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 1.721441e-05 ; 0.400858 -1.721441e-05 0.000000e+00 1.572354e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 230 +CE1_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 4.477529e-06 ; 0.358305 -4.477529e-06 0.000000e+00 6.927337e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 231 +CE1_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 5.449391e-06 ; 0.364219 -5.449391e-06 0.000000e+00 6.969697e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 232 +CE1_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 2.495063e-06 ; 0.341264 -2.495063e-06 0.000000e+00 4.654342e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 222 233 +CE1_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 2.139235e-06 ; 0.336916 -2.139235e-06 0.000000e+00 5.049933e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 234 +CE1_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 1.709112e-06 ; 0.330672 -1.709112e-06 0.000000e+00 7.197492e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 222 235 +CE1_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 8.623269e-07 ; 0.312348 -8.623269e-07 0.000000e+00 7.452567e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 222 236 +CE1_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.200788e-05 ; 0.389005 -1.200788e-05 0.000000e+00 4.247151e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 222 237 +CE1_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 7.054208e-06 ; 0.372138 -7.054208e-06 0.000000e+00 2.831546e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 238 +CE1_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 9.176495e-06 ; 0.380385 -9.176495e-06 0.000000e+00 3.570137e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 239 +CE1_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 2.530588e-06 ; 0.341666 -2.530588e-06 0.000000e+00 1.884197e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 240 +CE1_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 4.826037e-06 ; 0.360550 -4.826037e-06 0.000000e+00 1.192502e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 222 241 +CE1_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 5.012900e-06 ; 0.361694 -5.012900e-06 0.000000e+00 2.280756e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 222 242 +CE1_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 3.211570e-06 ; 0.348519 -3.211570e-06 0.000000e+00 2.807263e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 243 +CE1_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 1.275803e-06 ; 0.322712 -1.275803e-06 0.000000e+00 5.530030e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 222 244 +CE1_GB_1_Protein_30 N_GB_1_Protein_33 1 0.000000e+00 1.605477e-06 ; 0.328953 -1.605477e-06 0.000000e+00 7.516425e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 222 245 +CE1_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 1.627791e-05 ; 0.398994 -1.627791e-05 0.000000e+00 3.061452e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 222 246 CE1_GB_1_Protein_30 CB_GB_1_Protein_33 1 0.000000e+00 9.394863e-05 ; 0.461751 -9.394863e-05 7.719400e-03 3.294955e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 247 CE1_GB_1_Protein_30 CG_GB_1_Protein_33 1 0.000000e+00 2.785683e-06 ; 0.344412 -2.785683e-06 8.120550e-04 1.412702e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 248 CE1_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 8.769191e-06 ; 0.378948 -8.769191e-06 1.475656e-02 2.859500e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 249 @@ -8650,10 +11098,54 @@ CE1_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 1.063803e-05 ; 0.3850 CE1_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 2.925000e-06 ; 0.345815 -2.925000e-06 1.246036e-02 4.761740e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 251 CE1_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 6.862844e-06 ; 0.371286 -6.862844e-06 1.970004e-02 3.964687e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 252 CE1_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 2.773561e-06 ; 0.344286 -2.773561e-06 1.735932e-03 2.913530e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 253 -CE1_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.613288e-06 ; 0.329086 -1.613288e-06 1.860475e-04 4.445840e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 222 254 -CE1_GB_1_Protein_30 CB_GB_1_Protein_52 1 0.000000e+00 7.789080e-06 ; 0.375224 -7.789080e-06 7.821750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 222 397 -CE1_GB_1_Protein_30 CD1_GB_1_Protein_52 1 0.000000e+00 3.155925e-06 ; 0.348012 -3.155925e-06 8.794750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 399 -CE2_GB_1_Protein_30 N_GB_1_Protein_52 1 0.000000e+00 1.552008e-06 ; 0.328026 -1.552008e-06 3.659150e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 223 395 +CE1_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.479627e-06 ; 0.326723 -1.479627e-06 1.860475e-04 4.445840e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 222 254 +CE1_GB_1_Protein_30 C_GB_1_Protein_33 1 0.000000e+00 2.649053e-06 ; 0.342971 -2.649053e-06 0.000000e+00 5.313425e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 222 255 +CE1_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.741568e-07 ; 0.312703 -8.741568e-07 0.000000e+00 7.098475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 222 256 +CE1_GB_1_Protein_30 N_GB_1_Protein_34 1 0.000000e+00 1.547367e-06 ; 0.327944 -1.547367e-06 0.000000e+00 5.589050e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 222 257 +CE1_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.625474e-05 ; 0.398947 -1.625474e-05 0.000000e+00 3.019940e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 222 258 +CE1_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 6.048474e-06 ; 0.367398 -6.048474e-06 0.000000e+00 3.934452e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 222 259 +CE1_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 2.884553e-06 ; 0.345414 -2.884553e-06 0.000000e+00 1.070895e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 222 267 +CE2_GB_1_Protein_30 C_GB_1_Protein_30 1 0.000000e+00 2.456219e-06 ; 0.340818 -2.456219e-06 0.000000e+00 2.253729e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 225 +CE2_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 7.770898e-07 ; 0.309651 -7.770898e-07 0.000000e+00 7.288084e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 226 +CE2_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 1.395426e-06 ; 0.325131 -1.395426e-06 0.000000e+00 9.211736e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 223 227 +CE2_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 1.191456e-05 ; 0.388752 -1.191456e-05 0.000000e+00 1.170139e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 223 228 +CE2_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 4.218108e-06 ; 0.356528 -4.218108e-06 0.000000e+00 1.930272e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 229 +CE2_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 8.347668e-06 ; 0.377396 -8.347668e-06 0.000000e+00 1.285922e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 230 +CE2_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 4.452694e-06 ; 0.358139 -4.452694e-06 0.000000e+00 5.117907e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 231 +CE2_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 1.149042e-05 ; 0.387580 -1.149042e-05 0.000000e+00 5.630600e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 232 +CE2_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 3.316337e-06 ; 0.349453 -3.316337e-06 0.000000e+00 3.845070e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 223 233 +CE2_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 2.470767e-06 ; 0.340986 -2.470767e-06 0.000000e+00 4.953002e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 234 +CE2_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 1.621600e-06 ; 0.329227 -1.621600e-06 0.000000e+00 7.582227e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 235 +CE2_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 8.268636e-07 ; 0.311257 -8.268636e-07 0.000000e+00 8.956707e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 223 236 +CE2_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.103352e-05 ; 0.386272 -1.103352e-05 0.000000e+00 4.391121e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 223 237 +CE2_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 7.807840e-06 ; 0.375299 -7.807840e-06 0.000000e+00 3.059226e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 238 +CE2_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 1.130685e-05 ; 0.387060 -1.130685e-05 0.000000e+00 3.382570e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 239 +CE2_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 3.107915e-06 ; 0.347567 -3.107915e-06 0.000000e+00 1.917317e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 240 +CE2_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 2.424785e-06 ; 0.340452 -2.424785e-06 0.000000e+00 1.396502e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 241 +CE2_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 7.270234e-06 ; 0.373075 -7.270234e-06 0.000000e+00 1.974183e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 223 242 +CE2_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 3.269960e-06 ; 0.349043 -3.269960e-06 0.000000e+00 3.336737e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 243 +CE2_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 6.919043e-06 ; 0.371539 -6.919043e-06 0.000000e+00 6.740550e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 244 +CE2_GB_1_Protein_30 N_GB_1_Protein_33 1 0.000000e+00 1.546454e-06 ; 0.327928 -1.546454e-06 0.000000e+00 5.563100e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 223 245 +CE2_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 8.373763e-06 ; 0.377494 -8.373763e-06 0.000000e+00 4.983337e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 223 246 +CE2_GB_1_Protein_30 CB_GB_1_Protein_33 1 0.000000e+00 8.184608e-06 ; 0.376776 -8.184608e-06 0.000000e+00 4.327412e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 247 +CE2_GB_1_Protein_30 CG_GB_1_Protein_33 1 0.000000e+00 3.061301e-06 ; 0.347130 -3.061301e-06 0.000000e+00 1.799565e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 248 +CE2_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 2.903616e-06 ; 0.345604 -2.903616e-06 0.000000e+00 4.537822e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 249 +CE2_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 3.324692e-06 ; 0.349526 -3.324692e-06 0.000000e+00 3.923373e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 250 +CE2_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 2.935971e-06 ; 0.345923 -2.935971e-06 0.000000e+00 6.076942e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 251 +CE2_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 6.226005e-06 ; 0.368285 -6.226005e-06 0.000000e+00 5.937895e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 252 +CE2_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 1.813753e-06 ; 0.332314 -1.813753e-06 0.000000e+00 5.875860e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 253 +CE2_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.127528e-05 ; 0.386970 -1.127528e-05 0.000000e+00 4.776982e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 223 254 +CE2_GB_1_Protein_30 C_GB_1_Protein_33 1 0.000000e+00 2.692067e-06 ; 0.343432 -2.692067e-06 0.000000e+00 6.034675e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 255 +CE2_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.856497e-07 ; 0.313044 -8.856497e-07 0.000000e+00 7.899100e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 256 +CE2_GB_1_Protein_30 N_GB_1_Protein_34 1 0.000000e+00 1.587971e-06 ; 0.328652 -1.587971e-06 0.000000e+00 6.874600e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 223 257 +CE2_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.662921e-05 ; 0.399705 -1.662921e-05 0.000000e+00 3.765400e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 223 258 +CE2_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 6.114089e-06 ; 0.367729 -6.114089e-06 0.000000e+00 4.377720e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 223 259 +CE2_GB_1_Protein_30 O_GB_1_Protein_34 1 0.000000e+00 8.869179e-07 ; 0.313081 -8.869179e-07 0.000000e+00 7.992800e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 261 +CE2_GB_1_Protein_30 CG_GB_1_Protein_35 1 0.000000e+00 2.687392e-06 ; 0.343382 -2.687392e-06 0.000000e+00 5.951750e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 265 +CE2_GB_1_Protein_30 OD1_GB_1_Protein_35 1 0.000000e+00 8.336161e-07 ; 0.311468 -8.336161e-07 0.000000e+00 4.869075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 223 266 +CE2_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 2.688848e-06 ; 0.343398 -2.688848e-06 0.000000e+00 5.999625e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 223 267 +CE2_GB_1_Protein_30 CG_GB_1_Protein_36 1 0.000000e+00 2.620642e-06 ; 0.342663 -2.620642e-06 0.000000e+00 4.884975e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 273 +CE2_GB_1_Protein_30 ND2_GB_1_Protein_37 1 0.000000e+00 2.854926e-06 ; 0.345117 -2.854926e-06 0.000000e+00 9.809700e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 223 283 CE2_GB_1_Protein_30 CA_GB_1_Protein_52 1 9.216388e-03 1.237256e-04 ; 0.487510 1.716334e-01 1.257534e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 223 396 CE2_GB_1_Protein_30 CB_GB_1_Protein_52 1 4.559556e-03 2.265233e-05 ; 0.413078 2.294417e-01 8.337047e-01 1.998275e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 223 397 CE2_GB_1_Protein_30 CG_GB_1_Protein_52 1 3.309217e-03 1.204636e-05 ; 0.392213 2.272661e-01 7.764184e-01 1.997750e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 398 @@ -8662,35 +11154,76 @@ CE2_GB_1_Protein_30 CD2_GB_1_Protein_52 1 2.672773e-03 1.469783e-05 ; 0.4201 CE2_GB_1_Protein_30 CE1_GB_1_Protein_52 1 1.649118e-03 2.904626e-06 ; 0.347515 2.340739e-01 9.701508e-01 1.998700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 401 CE2_GB_1_Protein_30 CE2_GB_1_Protein_52 1 1.522846e-03 8.187971e-06 ; 0.418556 7.080696e-02 4.642055e-03 2.000350e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 402 CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.418811 1.815397e-01 1.738980e-01 2.000025e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 223 403 - CZ_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 3.870147e-06 ; 0.353979 -3.870147e-06 1.907500e-06 4.961975e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 249 - CZ_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 3.648762e-06 ; 0.352246 -3.648762e-06 5.891750e-05 6.983815e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 251 - CZ_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 4.167654e-06 ; 0.356170 -4.167654e-06 1.385075e-04 7.081673e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 252 + CZ_GB_1_Protein_30 C_GB_1_Protein_30 1 0.000000e+00 1.546721e-06 ; 0.327932 -1.546721e-06 0.000000e+00 2.426242e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 225 + CZ_GB_1_Protein_30 O_GB_1_Protein_30 1 0.000000e+00 4.740314e-07 ; 0.297156 -4.740314e-07 0.000000e+00 1.499829e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 226 + CZ_GB_1_Protein_30 N_GB_1_Protein_31 1 0.000000e+00 9.826267e-07 ; 0.315766 -9.826267e-07 0.000000e+00 1.525034e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 224 227 + CZ_GB_1_Protein_30 CA_GB_1_Protein_31 1 0.000000e+00 9.780360e-06 ; 0.382410 -9.780360e-06 0.000000e+00 4.267591e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 224 228 + CZ_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 3.150314e-06 ; 0.347960 -3.150314e-06 0.000000e+00 7.663465e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 229 + CZ_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 5.362301e-06 ; 0.363730 -5.362301e-06 0.000000e+00 6.275747e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 230 + CZ_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 7.767184e-06 ; 0.375136 -7.767184e-06 0.000000e+00 2.607032e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 231 + CZ_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 8.136384e-06 ; 0.376590 -8.136384e-06 0.000000e+00 4.081340e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 232 + CZ_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 3.203255e-06 ; 0.348444 -3.203255e-06 0.000000e+00 2.751137e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 224 233 + CZ_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 1.858424e-06 ; 0.332988 -1.858424e-06 0.000000e+00 1.962080e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 234 + CZ_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 1.883997e-06 ; 0.333368 -1.883997e-06 0.000000e+00 5.039768e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 235 + CZ_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 1.888255e-06 ; 0.333430 -1.888255e-06 0.000000e+00 3.178110e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 224 236 + CZ_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 1.004393e-05 ; 0.383259 -1.004393e-05 0.000000e+00 2.730057e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 224 237 + CZ_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 6.534011e-06 ; 0.369770 -6.534011e-06 0.000000e+00 2.237729e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 238 + CZ_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 7.749343e-06 ; 0.375064 -7.749343e-06 0.000000e+00 2.752523e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 239 + CZ_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 2.061588e-06 ; 0.335879 -2.061588e-06 0.000000e+00 1.594041e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 240 + CZ_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 3.382829e-06 ; 0.350031 -3.382829e-06 0.000000e+00 1.223616e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 241 + CZ_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 5.435295e-06 ; 0.364140 -5.435295e-06 0.000000e+00 1.842106e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 224 242 + CZ_GB_1_Protein_30 C_GB_1_Protein_32 1 0.000000e+00 3.112140e-06 ; 0.347607 -3.112140e-06 0.000000e+00 2.091712e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 243 + CZ_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 1.944930e-06 ; 0.334253 -1.944930e-06 0.000000e+00 4.999672e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 244 + CZ_GB_1_Protein_30 CA_GB_1_Protein_33 1 0.000000e+00 1.650305e-05 ; 0.399451 -1.650305e-05 0.000000e+00 3.495687e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 224 246 + CZ_GB_1_Protein_30 CB_GB_1_Protein_33 1 0.000000e+00 7.943913e-06 ; 0.375840 -7.943913e-06 0.000000e+00 3.230910e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 247 + CZ_GB_1_Protein_30 CG_GB_1_Protein_33 1 0.000000e+00 3.196295e-06 ; 0.348381 -3.196295e-06 0.000000e+00 2.683192e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 248 + CZ_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 2.018170e-06 ; 0.335284 -2.018170e-06 1.907500e-06 4.961975e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 249 + CZ_GB_1_Protein_30 CD2_GB_1_Protein_33 1 0.000000e+00 3.311185e-06 ; 0.349407 -3.311185e-06 0.000000e+00 3.769650e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 250 + CZ_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 2.956028e-06 ; 0.346119 -2.956028e-06 5.891750e-05 6.983815e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 251 + CZ_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 3.763785e-06 ; 0.353158 -3.763785e-06 1.385075e-04 7.081673e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 252 + CZ_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 2.055043e-06 ; 0.335791 -2.055043e-06 0.000000e+00 5.879335e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 253 + CZ_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.473140e-06 ; 0.326603 -1.473140e-06 0.000000e+00 4.255827e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 224 254 + CZ_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.399305e-07 ; 0.311664 -8.399305e-07 0.000000e+00 5.163525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 256 + CZ_GB_1_Protein_30 N_GB_1_Protein_34 1 0.000000e+00 1.659377e-06 ; 0.329859 -1.659377e-06 0.000000e+00 9.893775e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 224 257 + CZ_GB_1_Protein_30 CA_GB_1_Protein_34 1 0.000000e+00 1.606883e-05 ; 0.398565 -1.606883e-05 0.000000e+00 2.706642e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 224 258 + CZ_GB_1_Protein_30 CB_GB_1_Protein_34 1 0.000000e+00 4.486362e-06 ; 0.358364 -4.486362e-06 0.000000e+00 4.877700e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 224 259 + CZ_GB_1_Protein_30 O_GB_1_Protein_34 1 0.000000e+00 8.302208e-07 ; 0.311362 -8.302208e-07 0.000000e+00 4.717750e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 224 261 + CZ_GB_1_Protein_30 ND2_GB_1_Protein_35 1 0.000000e+00 2.973427e-06 ; 0.346289 -2.973427e-06 0.000000e+00 1.393207e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 224 267 + CZ_GB_1_Protein_30 CA_GB_1_Protein_36 1 0.000000e+00 1.314614e-05 ; 0.391952 -1.314614e-05 0.000000e+00 4.837475e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 224 271 + CZ_GB_1_Protein_30 OD1_GB_1_Protein_36 1 0.000000e+00 6.986893e-07 ; 0.306919 -6.986893e-07 0.000000e+00 6.406325e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 224 274 + CZ_GB_1_Protein_30 ND2_GB_1_Protein_37 1 0.000000e+00 2.897717e-06 ; 0.345545 -2.897717e-06 0.000000e+00 1.113457e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 224 283 CZ_GB_1_Protein_30 CB_GB_1_Protein_52 1 4.519211e-03 4.285540e-05 ; 0.460070 1.191406e-01 2.257160e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 224 397 CZ_GB_1_Protein_30 CD1_GB_1_Protein_52 1 4.605369e-03 2.640180e-05 ; 0.423053 2.008332e-01 3.269394e-01 1.756825e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 399 CZ_GB_1_Protein_30 CE1_GB_1_Protein_52 1 3.713162e-03 2.394071e-05 ; 0.431419 1.439762e-01 5.087364e-02 9.991500e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 224 401 C_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 3.326129e-05 ; 0.423475 -3.326129e-05 9.997210e-01 9.992771e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 230 C_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 3.887013e-05 ; 0.429011 -3.887013e-05 1.492828e-01 4.025133e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 231 C_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 4.468361e-06 ; 0.358244 -4.468361e-06 9.812725e-04 7.637547e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 232 + C_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 2.074884e-06 ; 0.336059 -2.074884e-06 0.000000e+00 1.429291e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 225 233 C_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 5.840778e-06 ; 0.366330 -5.840778e-06 9.997121e-01 9.149933e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 225 235 C_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 6.291108e-07 ; 0.304248 -6.291108e-07 9.999949e-01 9.333409e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 225 236 C_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 3.360752e-06 ; 0.349840 -3.360752e-06 9.999927e-01 7.270958e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 225 237 C_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 1.122371e-05 ; 0.386822 -1.122371e-05 6.938347e-01 1.817858e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 238 C_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 3.018196e-05 ; 0.420061 -3.018196e-05 3.255911e-02 1.611210e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 239 + C_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 1.067263e-06 ; 0.317948 -1.067263e-06 0.000000e+00 5.240282e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 240 + C_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 9.707576e-07 ; 0.315447 -9.707576e-07 0.000000e+00 1.742910e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 225 241 + C_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 1.519256e-06 ; 0.327443 -1.519256e-06 0.000000e+00 8.983275e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 225 242 C_GB_1_Protein_30 C_GB_1_Protein_32 1 1.932663e-03 8.337071e-06 ; 0.403468 1.120054e-01 9.928296e-01 2.542177e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 243 + C_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 5.808586e-07 ; 0.302231 -5.808586e-07 0.000000e+00 2.340220e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 225 244 C_GB_1_Protein_30 N_GB_1_Protein_33 1 8.897476e-04 1.154704e-06 ; 0.330269 1.713969e-01 9.999763e-01 3.667152e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 225 245 C_GB_1_Protein_30 CA_GB_1_Protein_33 1 2.391295e-03 8.986715e-06 ; 0.394301 1.590762e-01 1.000000e+00 5.488115e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 225 246 C_GB_1_Protein_30 CB_GB_1_Protein_33 1 1.575846e-03 3.851079e-06 ; 0.367010 1.612075e-01 9.997888e-01 5.117355e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 225 247 C_GB_1_Protein_30 CG_GB_1_Protein_33 1 3.031356e-03 1.734994e-05 ; 0.422938 1.324085e-01 3.484244e-02 3.029000e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 248 C_GB_1_Protein_30 CD1_GB_1_Protein_33 1 0.000000e+00 2.238588e-05 ; 0.409730 -2.238588e-05 1.369899e-02 1.531632e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 249 C_GB_1_Protein_30 CD2_GB_1_Protein_33 1 1.291509e-03 4.977092e-06 ; 0.395955 8.378368e-02 2.145009e-02 1.382957e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 250 - C_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 3.630585e-06 ; 0.352099 -3.630585e-06 1.126475e-04 2.387790e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 251 + C_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 3.156878e-06 ; 0.348020 -3.156878e-06 1.126475e-04 2.387790e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 251 C_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 2.938939e-06 ; 0.345952 -2.938939e-06 9.141500e-04 2.502857e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 252 + C_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 3.142062e-06 ; 0.347884 -3.142062e-06 0.000000e+00 2.285365e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 253 + C_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 1.254451e-06 ; 0.322259 -1.254451e-06 0.000000e+00 9.760200e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 225 254 C_GB_1_Protein_30 C_GB_1_Protein_33 1 4.928772e-03 2.709724e-05 ; 0.420111 2.241261e-01 8.475825e-01 5.536100e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 255 + C_GB_1_Protein_30 O_GB_1_Protein_33 1 0.000000e+00 8.628863e-07 ; 0.312365 -8.628863e-07 0.000000e+00 6.392200e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 225 256 C_GB_1_Protein_30 N_GB_1_Protein_34 1 1.920060e-03 3.923620e-06 ; 0.356229 2.348998e-01 9.967262e-01 4.486450e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 225 257 C_GB_1_Protein_30 CA_GB_1_Protein_34 1 6.033029e-03 4.246037e-05 ; 0.437765 2.143024e-01 9.966528e-01 8.977750e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 225 258 C_GB_1_Protein_30 CB_GB_1_Protein_34 1 3.044818e-03 1.132579e-05 ; 0.393627 2.046418e-01 9.936351e-01 1.227820e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 225 259 - C_GB_1_Protein_30 OD1_GB_1_Protein_35 1 0.000000e+00 1.175390e-06 ; 0.320515 -1.175390e-06 1.792000e-05 7.625000e-05 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 225 266 - C_GB_1_Protein_30 CE3_GB_1_Protein_43 1 0.000000e+00 4.009023e-06 ; 0.355020 -4.009023e-06 7.045000e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 326 C_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 3.000086e-03 9.709751e-06 ; 0.384603 2.317391e-01 8.987951e-01 1.403550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 327 C_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 4.209387e-03 2.039709e-05 ; 0.411363 2.171748e-01 5.580754e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 328 C_GB_1_Protein_30 CH2_GB_1_Protein_43 1 1.403379e-03 2.095721e-06 ; 0.338085 2.349399e-01 9.980360e-01 1.998950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 225 329 @@ -8698,13 +11231,17 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_30 CB_GB_1_Protein_31 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999844e-01 9.999694e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 229 O_GB_1_Protein_30 CG_GB_1_Protein_31 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.542562e-01 6.203478e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 230 O_GB_1_Protein_30 CD_GB_1_Protein_31 1 0.000000e+00 3.185245e-06 ; 0.348280 -3.185245e-06 1.797450e-03 1.491755e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 231 + O_GB_1_Protein_30 CE_GB_1_Protein_31 1 0.000000e+00 1.989700e-06 ; 0.334888 -1.989700e-06 0.000000e+00 3.467369e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 232 + O_GB_1_Protein_30 NZ_GB_1_Protein_31 1 0.000000e+00 1.374397e-06 ; 0.324720 -1.374397e-06 0.000000e+00 7.536455e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 226 233 O_GB_1_Protein_30 C_GB_1_Protein_31 1 0.000000e+00 5.648491e-07 ; 0.301528 -5.648491e-07 1.000000e+00 9.826723e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 234 O_GB_1_Protein_30 O_GB_1_Protein_31 1 0.000000e+00 3.723419e-06 ; 0.352841 -3.723419e-06 9.999896e-01 8.710785e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 235 O_GB_1_Protein_30 N_GB_1_Protein_32 1 0.000000e+00 1.359400e-06 ; 0.324423 -1.359400e-06 9.999370e-01 5.922067e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 226 236 O_GB_1_Protein_30 CA_GB_1_Protein_32 1 0.000000e+00 4.486723e-06 ; 0.358367 -4.486723e-06 9.993782e-01 4.500864e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 226 237 O_GB_1_Protein_30 CB_GB_1_Protein_32 1 0.000000e+00 2.687504e-05 ; 0.416018 -2.687504e-05 7.869520e-03 1.924394e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 238 O_GB_1_Protein_30 CG_GB_1_Protein_32 1 0.000000e+00 4.521556e-06 ; 0.358598 -4.521556e-06 1.176045e-03 1.849025e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 226 239 - O_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 226 241 + O_GB_1_Protein_30 CD_GB_1_Protein_32 1 0.000000e+00 5.941561e-07 ; 0.302802 -5.941561e-07 0.000000e+00 2.668374e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 240 + O_GB_1_Protein_30 OE1_GB_1_Protein_32 1 0.000000e+00 4.271720e-06 ; 0.356903 -4.271720e-06 0.000000e+00 4.644136e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 241 + O_GB_1_Protein_30 NE2_GB_1_Protein_32 1 0.000000e+00 2.467251e-06 ; 0.340945 -2.467251e-06 0.000000e+00 2.113657e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 226 242 O_GB_1_Protein_30 C_GB_1_Protein_32 1 1.091209e-03 2.426305e-06 ; 0.361276 1.226905e-01 9.039314e-01 1.631639e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 243 O_GB_1_Protein_30 O_GB_1_Protein_32 1 0.000000e+00 5.180723e-05 ; 0.439406 -5.180723e-05 3.047780e-01 7.376011e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 244 O_GB_1_Protein_30 N_GB_1_Protein_33 1 2.791680e-04 1.188287e-07 ; 0.274269 1.639645e-01 9.997402e-01 4.675680e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 226 245 @@ -8713,15 +11250,16 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_30 CG_GB_1_Protein_33 1 1.969160e-03 6.489909e-06 ; 0.385768 1.493700e-01 1.414935e-01 1.066820e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 248 O_GB_1_Protein_30 CD1_GB_1_Protein_33 1 6.547252e-04 1.461996e-06 ; 0.361533 7.330133e-02 3.521316e-02 3.199230e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 249 O_GB_1_Protein_30 CD2_GB_1_Protein_33 1 6.766933e-04 1.553314e-06 ; 0.363199 7.369952e-02 5.319173e-02 4.770085e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 250 - O_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 1.091564e-06 ; 0.318545 -1.091564e-06 5.114000e-05 4.657345e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 251 - O_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 1.611793e-06 ; 0.329061 -1.611793e-06 4.577500e-06 5.962360e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 252 + O_GB_1_Protein_30 CE1_GB_1_Protein_33 1 0.000000e+00 8.558906e-07 ; 0.312153 -8.558906e-07 5.114000e-05 4.657345e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 251 + O_GB_1_Protein_30 CE2_GB_1_Protein_33 1 0.000000e+00 1.116577e-06 ; 0.319147 -1.116577e-06 4.577500e-06 5.962360e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 252 + O_GB_1_Protein_30 CZ_GB_1_Protein_33 1 0.000000e+00 1.340464e-06 ; 0.324044 -1.340464e-06 0.000000e+00 5.192000e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 253 + O_GB_1_Protein_30 OH_GB_1_Protein_33 1 0.000000e+00 4.503297e-07 ; 0.295888 -4.503297e-07 0.000000e+00 2.879237e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 226 254 O_GB_1_Protein_30 C_GB_1_Protein_33 1 1.006750e-03 1.250381e-06 ; 0.327859 2.026474e-01 9.991864e-01 1.317940e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 255 O_GB_1_Protein_30 O_GB_1_Protein_33 1 3.603519e-03 2.251996e-05 ; 0.429181 1.441538e-01 6.893107e-01 6.164477e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 256 O_GB_1_Protein_30 N_GB_1_Protein_34 1 2.212649e-04 5.398335e-08 ; 0.249972 2.267279e-01 9.999943e-01 5.998550e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 226 257 O_GB_1_Protein_30 CA_GB_1_Protein_34 1 1.044064e-03 1.344569e-06 ; 0.329845 2.026801e-01 9.999358e-01 1.317517e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 226 258 O_GB_1_Protein_30 CB_GB_1_Protein_34 1 4.623361e-04 2.714289e-07 ; 0.289367 1.968791e-01 9.994986e-01 1.592217e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 226 259 - O_GB_1_Protein_30 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 226 261 - O_GB_1_Protein_30 CA_GB_1_Protein_35 1 0.000000e+00 5.429948e-06 ; 0.364110 -5.429948e-06 4.307250e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 226 263 + O_GB_1_Protein_30 O_GB_1_Protein_34 1 0.000000e+00 3.105720e-06 ; 0.347547 -3.105720e-06 0.000000e+00 6.000400e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 261 O_GB_1_Protein_30 OD1_GB_1_Protein_35 1 1.533116e-03 7.534547e-06 ; 0.412332 7.798892e-02 7.252357e-03 5.652050e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 226 266 O_GB_1_Protein_30 O_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 226 269 O_GB_1_Protein_30 OD1_GB_1_Protein_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 226 274 @@ -8738,7 +11276,6 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_30 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 226 314 O_GB_1_Protein_30 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 226 315 O_GB_1_Protein_30 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 226 317 - O_GB_1_Protein_30 CE2_GB_1_Protein_43 1 0.000000e+00 8.967751e-07 ; 0.313370 -8.967751e-07 2.390500e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 325 O_GB_1_Protein_30 CZ2_GB_1_Protein_43 1 1.659002e-03 3.083153e-06 ; 0.350637 2.231714e-01 6.790602e-01 1.985475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 327 O_GB_1_Protein_30 CZ3_GB_1_Protein_43 1 1.899928e-03 6.413614e-06 ; 0.387312 1.407057e-01 4.571057e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 328 O_GB_1_Protein_30 CH2_GB_1_Protein_43 1 1.072692e-03 1.239538e-06 ; 0.323940 2.320759e-01 9.087551e-01 1.999775e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 226 329 @@ -8765,21 +11302,25 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_30 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 226 436 N_GB_1_Protein_31 CD_GB_1_Protein_31 1 0.000000e+00 2.546592e-05 ; 0.414155 -2.546592e-05 9.580974e-01 9.456413e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 227 231 N_GB_1_Protein_31 CE_GB_1_Protein_31 1 0.000000e+00 1.280996e-05 ; 0.391107 -1.280996e-05 1.089962e-01 2.656862e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 227 232 + N_GB_1_Protein_31 NZ_GB_1_Protein_31 1 0.000000e+00 1.295266e-06 ; 0.323120 -1.295266e-06 0.000000e+00 3.529243e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 227 233 N_GB_1_Protein_31 CA_GB_1_Protein_32 1 0.000000e+00 2.745681e-06 ; 0.343997 -2.745681e-06 9.999936e-01 9.999285e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 227 237 N_GB_1_Protein_31 CB_GB_1_Protein_32 1 0.000000e+00 4.324740e-06 ; 0.357270 -4.324740e-06 7.973392e-01 2.017444e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 227 238 N_GB_1_Protein_31 CG_GB_1_Protein_32 1 0.000000e+00 1.016075e-05 ; 0.383628 -1.016075e-05 7.472406e-02 1.152832e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 227 239 - N_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 1.807477e-06 ; 0.332218 -1.807477e-06 9.947000e-05 2.912100e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 240 - N_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 8.285578e-07 ; 0.311310 -8.285578e-07 2.045000e-06 5.450750e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 227 241 + N_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 4.908546e-07 ; 0.298020 -4.908546e-07 2.045000e-06 5.450750e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 227 241 N_GB_1_Protein_31 C_GB_1_Protein_32 1 1.553616e-03 7.338713e-06 ; 0.409618 8.222572e-02 6.022451e-01 4.085944e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 243 + N_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 2.921426e-07 ; 0.285408 -2.921426e-07 0.000000e+00 2.091049e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 227 244 N_GB_1_Protein_31 N_GB_1_Protein_33 1 1.851221e-03 4.994226e-06 ; 0.373108 1.715490e-01 9.155930e-01 3.341027e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 227 245 N_GB_1_Protein_31 CA_GB_1_Protein_33 1 6.881037e-03 6.559436e-05 ; 0.460471 1.804601e-01 8.286288e-01 2.258937e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 227 246 N_GB_1_Protein_31 CB_GB_1_Protein_33 1 4.402859e-03 3.290364e-05 ; 0.442166 1.472874e-01 1.906152e-01 1.538537e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 227 247 + N_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 1.569118e-06 ; 0.328326 -1.569118e-06 0.000000e+00 6.244550e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 249 + N_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 1.564846e-06 ; 0.328251 -1.564846e-06 0.000000e+00 6.110025e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 250 + N_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 1.782622e-06 ; 0.331835 -1.782622e-06 0.000000e+00 1.854662e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 251 + N_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.630712e-06 ; 0.329381 -1.630712e-06 0.000000e+00 8.548500e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 252 + N_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 1.643572e-06 ; 0.329596 -1.643572e-06 0.000000e+00 9.127775e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 253 + N_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 7.019541e-07 ; 0.307038 -7.019541e-07 0.000000e+00 7.210250e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 227 254 N_GB_1_Protein_31 N_GB_1_Protein_34 1 2.545828e-03 9.620506e-06 ; 0.394665 1.684226e-01 1.132117e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 227 257 N_GB_1_Protein_31 CA_GB_1_Protein_34 1 8.907635e-03 9.759378e-05 ; 0.471277 2.032557e-01 3.539100e-01 1.250600e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 227 258 N_GB_1_Protein_31 CB_GB_1_Protein_34 1 4.638157e-03 2.572223e-05 ; 0.420721 2.090847e-01 6.403143e-01 6.841700e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 227 259 - N_GB_1_Protein_31 OD1_GB_1_Protein_35 1 0.000000e+00 4.991603e-07 ; 0.298437 -4.991603e-07 3.363150e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 227 266 - N_GB_1_Protein_31 ND2_GB_1_Protein_35 1 0.000000e+00 1.927996e-06 ; 0.334010 -1.927996e-06 5.356000e-05 0.000000e+00 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 227 267 - N_GB_1_Protein_31 CE3_GB_1_Protein_43 1 0.000000e+00 2.058695e-06 ; 0.335840 -2.058695e-06 2.763250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 326 N_GB_1_Protein_31 CZ2_GB_1_Protein_43 1 2.355432e-03 6.033713e-06 ; 0.369901 2.298775e-01 8.456805e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 327 N_GB_1_Protein_31 CZ3_GB_1_Protein_43 1 3.117046e-03 1.230190e-05 ; 0.397531 1.974486e-01 2.926644e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 328 N_GB_1_Protein_31 CH2_GB_1_Protein_43 1 1.298704e-03 1.796077e-06 ; 0.333787 2.347660e-01 9.923729e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 227 329 @@ -8795,23 +11336,27 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CA_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 2.617238e-06 ; 0.342626 -2.617238e-06 1.000000e+00 3.913100e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 228 245 CA_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 1.804604e-05 ; 0.402438 -1.804604e-05 1.000000e+00 3.672177e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 228 246 CA_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 3.605080e-05 ; 0.426327 -3.605080e-05 9.231598e-01 9.533270e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 228 247 - CA_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 1.870580e-05 ; 0.403644 -1.870580e-05 6.707500e-06 3.792647e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 250 + CA_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 7.005605e-06 ; 0.371924 -7.005605e-06 0.000000e+00 1.407140e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 248 + CA_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 9.879117e-06 ; 0.382731 -9.879117e-06 0.000000e+00 3.913292e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 249 + CA_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 1.153818e-05 ; 0.387714 -1.153818e-05 6.707500e-06 3.792647e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 250 + CA_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 1.008669e-05 ; 0.383394 -1.008669e-05 0.000000e+00 3.602455e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 251 + CA_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.193372e-05 ; 0.388805 -1.193372e-05 0.000000e+00 3.768905e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 252 + CA_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 8.571658e-06 ; 0.378230 -8.571658e-06 0.000000e+00 2.377565e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 253 + CA_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 2.778734e-06 ; 0.344340 -2.778734e-06 0.000000e+00 4.964472e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 228 254 CA_GB_1_Protein_31 C_GB_1_Protein_33 1 5.537513e-03 6.525340e-05 ; 0.477033 1.174807e-01 9.090027e-01 1.945758e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 255 + CA_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 2.827623e-06 ; 0.344841 -2.827623e-06 0.000000e+00 2.416599e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 228 256 CA_GB_1_Protein_31 N_GB_1_Protein_34 1 2.324417e-03 8.268984e-06 ; 0.390712 1.633488e-01 9.997772e-01 4.771022e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 228 257 CA_GB_1_Protein_31 CA_GB_1_Protein_34 1 3.484904e-03 2.536375e-05 ; 0.440221 1.197039e-01 9.998099e-01 1.989975e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 228 258 CA_GB_1_Protein_31 CB_GB_1_Protein_34 1 1.348007e-03 3.745953e-06 ; 0.374954 1.212724e-01 9.998221e-01 1.890442e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 228 259 CA_GB_1_Protein_31 C_GB_1_Protein_34 1 1.071372e-02 1.375871e-04 ; 0.483919 2.085657e-01 6.693464e-01 7.274400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 260 + CA_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 4.931329e-06 ; 0.361199 -4.931329e-06 0.000000e+00 1.931497e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 228 261 CA_GB_1_Protein_31 N_GB_1_Protein_35 1 6.846409e-03 5.050293e-05 ; 0.441207 2.320326e-01 9.074689e-01 1.668900e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 228 262 CA_GB_1_Protein_31 CA_GB_1_Protein_35 1 2.009745e-02 4.590873e-04 ; 0.532671 2.199513e-01 9.302806e-01 6.965675e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 228 263 CA_GB_1_Protein_31 CB_GB_1_Protein_35 1 1.133493e-02 1.591136e-04 ; 0.491151 2.018694e-01 8.645726e-01 1.169787e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 228 264 CA_GB_1_Protein_31 CG_GB_1_Protein_35 1 6.517972e-03 4.791152e-05 ; 0.440949 2.216793e-01 6.467011e-01 3.655125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 265 CA_GB_1_Protein_31 OD1_GB_1_Protein_35 1 1.436859e-03 2.643681e-06 ; 0.350052 1.952358e-01 2.722227e-01 2.001125e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 228 266 CA_GB_1_Protein_31 ND2_GB_1_Protein_35 1 3.412089e-03 1.363854e-05 ; 0.398374 2.134090e-01 6.618208e-01 6.138475e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 228 267 - CA_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 1.516538e-05 ; 0.396647 -1.516538e-05 1.317425e-04 2.499600e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 273 - CA_GB_1_Protein_31 CB_GB_1_Protein_40 1 0.000000e+00 4.173754e-05 ; 0.431563 -4.173754e-05 4.157000e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 228 299 - CA_GB_1_Protein_31 CG_GB_1_Protein_40 1 0.000000e+00 1.416086e-05 ; 0.394388 -1.416086e-05 2.380925e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 300 - CA_GB_1_Protein_31 OD1_GB_1_Protein_40 1 0.000000e+00 4.047216e-06 ; 0.355301 -4.047216e-06 9.552500e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 228 301 - CA_GB_1_Protein_31 CD1_GB_1_Protein_43 1 0.000000e+00 1.537139e-05 ; 0.397093 -1.537139e-05 1.166850e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 322 + CA_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 3.410835e-06 ; 0.350272 -3.410835e-06 0.000000e+00 5.114400e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 228 275 CA_GB_1_Protein_31 CD2_GB_1_Protein_43 1 7.804277e-03 1.090976e-04 ; 0.490810 1.395695e-01 4.404230e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 323 CA_GB_1_Protein_31 NE1_GB_1_Protein_43 1 7.193500e-03 8.044803e-05 ; 0.472893 1.608071e-01 8.824098e-02 0.000000e+00 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 228 324 CA_GB_1_Protein_31 CE2_GB_1_Protein_43 1 8.018388e-03 6.990944e-05 ; 0.453671 2.299208e-01 8.468791e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 228 325 @@ -8827,18 +11372,33 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CB_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 3.120579e-06 ; 0.347685 -3.120579e-06 2.346086e-02 2.777927e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 229 241 CB_GB_1_Protein_31 NE2_GB_1_Protein_32 1 0.000000e+00 2.562764e-06 ; 0.342026 -2.562764e-06 1.940336e-02 8.527717e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 229 242 CB_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 5.362835e-05 ; 0.440673 -5.362835e-05 4.503668e-02 5.638374e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 243 - CB_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 5.514106e-06 ; 0.364577 -5.514106e-06 9.667500e-06 8.458230e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 229 245 - CB_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 2.299963e-06 ; 0.338956 -2.299963e-06 1.329000e-04 5.905917e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 229 257 + CB_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 2.087965e-06 ; 0.336236 -2.087965e-06 0.000000e+00 2.345694e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 229 244 + CB_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 3.670086e-06 ; 0.352417 -3.670086e-06 9.667500e-06 8.458230e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 229 245 + CB_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 3.001046e-05 ; 0.419861 -3.001046e-05 0.000000e+00 1.119618e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 229 246 + CB_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.373615e-05 ; 0.393389 -1.373615e-05 0.000000e+00 5.796546e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 229 247 + CB_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 3.665787e-06 ; 0.352382 -3.665787e-06 0.000000e+00 1.197553e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 248 + CB_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 6.649648e-06 ; 0.370311 -6.649648e-06 0.000000e+00 3.085889e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 249 + CB_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 7.090384e-06 ; 0.372297 -7.090384e-06 0.000000e+00 2.990639e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 250 + CB_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 8.040362e-06 ; 0.376218 -8.040362e-06 0.000000e+00 4.182352e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 251 + CB_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 7.031488e-06 ; 0.372038 -7.031488e-06 0.000000e+00 4.148052e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 252 + CB_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 5.944798e-06 ; 0.366869 -5.944798e-06 0.000000e+00 3.564328e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 253 + CB_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 2.404539e-06 ; 0.340214 -2.404539e-06 0.000000e+00 1.566228e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 229 254 + CB_GB_1_Protein_31 C_GB_1_Protein_33 1 0.000000e+00 4.119702e-06 ; 0.355827 -4.119702e-06 0.000000e+00 2.219295e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 255 + CB_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 2.488533e-06 ; 0.341189 -2.488533e-06 0.000000e+00 2.899540e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 229 256 + CB_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 1.708871e-06 ; 0.330668 -1.708871e-06 1.329000e-04 5.905917e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 229 257 CB_GB_1_Protein_31 CA_GB_1_Protein_34 1 0.000000e+00 1.066307e-04 ; 0.466649 -1.066307e-04 1.991973e-01 2.251633e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 229 258 CB_GB_1_Protein_31 CB_GB_1_Protein_34 1 4.132000e-03 4.356491e-05 ; 0.468270 9.797692e-02 5.629694e-01 2.281230e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 229 259 - CB_GB_1_Protein_31 C_GB_1_Protein_34 1 0.000000e+00 8.825590e-06 ; 0.379151 -8.825590e-06 7.198000e-05 1.482150e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 260 + CB_GB_1_Protein_31 C_GB_1_Protein_34 1 0.000000e+00 7.302016e-06 ; 0.373210 -7.302016e-06 7.198000e-05 1.482150e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 260 + CB_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 2.370050e-06 ; 0.339805 -2.370050e-06 0.000000e+00 1.768682e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 229 261 CB_GB_1_Protein_31 CA_GB_1_Protein_35 1 7.231508e-03 1.238888e-04 ; 0.507731 1.055275e-01 2.172249e-02 6.875350e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 229 263 CB_GB_1_Protein_31 CB_GB_1_Protein_35 1 4.557250e-03 3.494683e-05 ; 0.444069 1.485724e-01 7.812156e-02 6.045900e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 229 264 CB_GB_1_Protein_31 CG_GB_1_Protein_35 1 4.144874e-03 2.222343e-05 ; 0.418360 1.932643e-01 2.552166e-01 2.097650e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 265 CB_GB_1_Protein_31 OD1_GB_1_Protein_35 1 1.086547e-03 1.777954e-06 ; 0.343278 1.660031e-01 1.045945e-01 2.919500e-05 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 229 266 CB_GB_1_Protein_31 ND2_GB_1_Protein_35 1 2.085405e-03 5.726454e-06 ; 0.374210 1.898608e-01 5.746818e-01 1.151815e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 229 267 - CB_GB_1_Protein_31 N_GB_1_Protein_36 1 0.000000e+00 6.585973e-06 ; 0.370014 -6.585973e-06 1.040000e-06 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 229 270 - CB_GB_1_Protein_31 CD1_GB_1_Protein_43 1 0.000000e+00 7.138089e-06 ; 0.372505 -7.138089e-06 1.723975e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 322 + CB_GB_1_Protein_31 CB_GB_1_Protein_36 1 0.000000e+00 1.627344e-05 ; 0.398985 -1.627344e-05 0.000000e+00 6.934450e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 229 272 + CB_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 6.779331e-06 ; 0.370907 -6.779331e-06 0.000000e+00 7.858025e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 273 + CB_GB_1_Protein_31 OD1_GB_1_Protein_36 1 0.000000e+00 1.689180e-06 ; 0.330349 -1.689180e-06 0.000000e+00 6.001225e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 229 274 + CB_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 1.688884e-06 ; 0.330344 -1.688884e-06 0.000000e+00 5.992850e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 229 275 CB_GB_1_Protein_31 CD2_GB_1_Protein_43 1 4.531442e-03 4.305233e-05 ; 0.460214 1.192384e-01 2.264399e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 323 CB_GB_1_Protein_31 NE1_GB_1_Protein_43 1 4.168860e-03 3.148098e-05 ; 0.442933 1.380150e-01 4.185822e-02 0.000000e+00 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 229 324 CB_GB_1_Protein_31 CE2_GB_1_Protein_43 1 5.753253e-03 4.011062e-05 ; 0.437077 2.063040e-01 3.910305e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 229 325 @@ -8854,19 +11414,34 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CG_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 5.462893e-06 ; 0.364294 -5.462893e-06 1.580334e-02 1.018831e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 240 CG_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 1.213068e-06 ; 0.321359 -1.213068e-06 1.575556e-02 3.602950e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 230 241 CG_GB_1_Protein_31 NE2_GB_1_Protein_32 1 0.000000e+00 2.834662e-06 ; 0.344912 -2.834662e-06 1.376273e-02 8.911505e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 230 242 - CG_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 8.896787e-06 ; 0.379405 -8.896787e-06 5.181000e-05 2.626363e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 243 + CG_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 7.102370e-06 ; 0.372349 -7.102370e-06 5.181000e-05 2.626363e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 243 + CG_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 4.198726e-06 ; 0.356391 -4.198726e-06 0.000000e+00 1.792707e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 230 244 + CG_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 3.418959e-06 ; 0.350341 -3.418959e-06 0.000000e+00 4.171827e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 230 245 + CG_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 2.915113e-05 ; 0.418846 -2.915113e-05 0.000000e+00 9.876281e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 246 + CG_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.552301e-05 ; 0.397418 -1.552301e-05 0.000000e+00 5.518706e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 230 247 + CG_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 3.443386e-06 ; 0.350549 -3.443386e-06 0.000000e+00 1.007421e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 248 + CG_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 4.981191e-06 ; 0.361502 -4.981191e-06 0.000000e+00 2.541997e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 249 + CG_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 5.544274e-06 ; 0.364743 -5.544274e-06 0.000000e+00 2.233887e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 250 + CG_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 7.170656e-06 ; 0.372646 -7.170656e-06 0.000000e+00 3.180143e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 251 + CG_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 6.831728e-06 ; 0.371146 -6.831728e-06 0.000000e+00 2.994381e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 252 + CG_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 5.270966e-06 ; 0.363210 -5.270966e-06 0.000000e+00 2.551903e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 253 + CG_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 3.864859e-06 ; 0.353938 -3.864859e-06 0.000000e+00 1.507754e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 230 254 + CG_GB_1_Protein_31 C_GB_1_Protein_33 1 0.000000e+00 4.040461e-06 ; 0.355251 -4.040461e-06 0.000000e+00 1.176266e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 255 + CG_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 2.679323e-06 ; 0.343296 -2.679323e-06 0.000000e+00 1.681760e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 230 256 + CG_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 4.521358e-06 ; 0.358596 -4.521358e-06 0.000000e+00 2.681520e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 230 257 CG_GB_1_Protein_31 CA_GB_1_Protein_34 1 0.000000e+00 8.312514e-05 ; 0.457065 -8.312514e-05 5.179223e-02 1.576354e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 258 CG_GB_1_Protein_31 CB_GB_1_Protein_34 1 3.656323e-03 3.699793e-05 ; 0.465074 9.033412e-02 3.199279e-01 1.664737e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 230 259 + CG_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 2.324150e-06 ; 0.339252 -2.324150e-06 0.000000e+00 1.484582e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 230 261 CG_GB_1_Protein_31 CA_GB_1_Protein_35 1 1.226559e-02 2.528268e-04 ; 0.523628 1.487626e-01 6.278186e-02 4.828600e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 263 CG_GB_1_Protein_31 CB_GB_1_Protein_35 1 7.027605e-03 6.724858e-05 ; 0.460765 1.835995e-01 2.189227e-01 5.385450e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 230 264 CG_GB_1_Protein_31 CG_GB_1_Protein_35 1 2.987292e-03 1.081238e-05 ; 0.391839 2.063356e-01 3.914352e-01 1.976225e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 265 CG_GB_1_Protein_31 OD1_GB_1_Protein_35 1 8.963001e-04 1.043270e-06 ; 0.324333 1.925086e-01 2.489827e-01 4.426925e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 230 266 CG_GB_1_Protein_31 ND2_GB_1_Protein_35 1 1.052841e-03 1.639155e-06 ; 0.340442 1.690618e-01 5.024293e-01 1.988827e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 230 267 - CG_GB_1_Protein_31 CA_GB_1_Protein_36 1 0.000000e+00 5.286779e-05 ; 0.440149 -5.286779e-05 4.342500e-06 7.043825e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 271 - CG_GB_1_Protein_31 CA_GB_1_Protein_40 1 0.000000e+00 3.565395e-05 ; 0.425934 -3.565395e-05 1.808750e-04 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 298 - CG_GB_1_Protein_31 CB_GB_1_Protein_40 1 0.000000e+00 2.315921e-05 ; 0.410891 -2.315921e-05 9.785000e-06 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 230 299 - CG_GB_1_Protein_31 OD1_GB_1_Protein_40 1 0.000000e+00 1.637370e-06 ; 0.329493 -1.637370e-06 4.454450e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 230 301 - CG_GB_1_Protein_31 OD2_GB_1_Protein_40 1 0.000000e+00 1.688676e-06 ; 0.330341 -1.688676e-06 3.497725e-04 6.250000e-07 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 230 302 + CG_GB_1_Protein_31 CA_GB_1_Protein_36 1 0.000000e+00 3.359807e-05 ; 0.423831 -3.359807e-05 4.342500e-06 7.043825e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 230 271 + CG_GB_1_Protein_31 CB_GB_1_Protein_36 1 0.000000e+00 1.598589e-05 ; 0.398393 -1.598589e-05 0.000000e+00 6.009175e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 230 272 + CG_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 6.796649e-06 ; 0.370986 -6.796649e-06 0.000000e+00 8.024975e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 273 + CG_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 1.836131e-06 ; 0.332653 -1.836131e-06 0.000000e+00 1.199512e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 230 275 + CG_GB_1_Protein_31 ND2_GB_1_Protein_37 1 0.000000e+00 6.948863e-06 ; 0.371672 -6.948863e-06 0.000000e+00 9.691725e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 230 283 CG_GB_1_Protein_31 CB_GB_1_Protein_43 1 4.827689e-03 7.299990e-05 ; 0.497276 7.981717e-02 6.233777e-03 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 230 320 CG_GB_1_Protein_31 CG_GB_1_Protein_43 1 4.658990e-03 3.349033e-05 ; 0.439310 1.620333e-01 9.185348e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 321 CG_GB_1_Protein_31 CD1_GB_1_Protein_43 1 4.377982e-03 2.877113e-05 ; 0.432793 1.665448e-01 1.064651e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 230 322 @@ -8886,16 +11461,35 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CD_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 5.531472e-05 ; 0.441811 -5.531472e-05 4.745095e-03 3.769255e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 240 CD_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 4.028052e-06 ; 0.355160 -4.028052e-06 7.527092e-03 1.906652e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 241 CD_GB_1_Protein_31 NE2_GB_1_Protein_32 1 0.000000e+00 3.476607e-06 ; 0.350830 -3.476607e-06 5.505710e-03 5.142557e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 231 242 - CD_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 6.864679e-06 ; 0.371294 -6.864679e-06 2.717500e-05 4.344835e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 243 + CD_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 4.538730e-06 ; 0.358711 -4.538730e-06 2.717500e-05 4.344835e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 243 + CD_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 2.198628e-06 ; 0.337686 -2.198628e-06 0.000000e+00 6.692751e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 244 + CD_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 1.944360e-06 ; 0.334245 -1.944360e-06 0.000000e+00 6.857230e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 231 245 + CD_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 2.390584e-05 ; 0.411979 -2.390584e-05 0.000000e+00 3.571178e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 231 246 + CD_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.339591e-05 ; 0.392567 -1.339591e-05 0.000000e+00 3.377085e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 231 247 + CD_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 3.132684e-06 ; 0.347797 -3.132684e-06 0.000000e+00 5.931100e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 248 + CD_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 5.331003e-06 ; 0.363553 -5.331003e-06 0.000000e+00 1.737750e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 249 + CD_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 6.103638e-06 ; 0.367676 -6.103638e-06 0.000000e+00 1.622561e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 250 + CD_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 8.573236e-06 ; 0.378235 -8.573236e-06 0.000000e+00 3.102597e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 251 + CD_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.173257e-05 ; 0.388254 -1.173257e-05 0.000000e+00 2.784266e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 252 + CD_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 9.891534e-06 ; 0.382771 -9.891534e-06 0.000000e+00 2.880555e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 253 + CD_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 9.963150e-06 ; 0.383001 -9.963150e-06 0.000000e+00 2.410298e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 231 254 + CD_GB_1_Protein_31 C_GB_1_Protein_33 1 0.000000e+00 3.662359e-06 ; 0.352355 -3.662359e-06 0.000000e+00 6.251972e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 255 + CD_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 3.051058e-06 ; 0.347033 -3.051058e-06 0.000000e+00 1.447972e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 256 + CD_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 4.209588e-06 ; 0.356468 -4.209588e-06 0.000000e+00 1.396870e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 231 257 CD_GB_1_Protein_31 CA_GB_1_Protein_34 1 0.000000e+00 8.867062e-05 ; 0.459531 -8.867062e-05 6.843877e-02 1.627542e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 231 258 CD_GB_1_Protein_31 CB_GB_1_Protein_34 1 1.833596e-03 1.189853e-05 ; 0.431882 7.064051e-02 1.913375e-01 1.896499e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 231 259 + CD_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 2.337888e-06 ; 0.339418 -2.337888e-06 0.000000e+00 1.564462e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 261 CD_GB_1_Protein_31 CA_GB_1_Protein_35 1 8.771595e-03 1.771060e-04 ; 0.521826 1.086085e-01 4.724930e-02 1.352067e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 231 263 CD_GB_1_Protein_31 CB_GB_1_Protein_35 1 4.824612e-03 5.081451e-05 ; 0.468189 1.145189e-01 7.575064e-02 1.786482e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 231 264 CD_GB_1_Protein_31 CG_GB_1_Protein_35 1 2.157637e-03 7.987570e-06 ; 0.393314 1.457076e-01 2.152690e-01 1.829707e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 265 CD_GB_1_Protein_31 OD1_GB_1_Protein_35 1 6.393687e-04 7.746551e-07 ; 0.326507 1.319272e-01 1.751200e-01 2.336492e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 266 CD_GB_1_Protein_31 ND2_GB_1_Protein_35 1 1.268219e-03 2.910145e-06 ; 0.363178 1.381701e-01 4.029721e-01 4.383167e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 231 267 - CD_GB_1_Protein_31 O_GB_1_Protein_39 1 0.000000e+00 3.088719e-06 ; 0.347388 -3.088719e-06 7.632500e-06 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 231 296 - CD_GB_1_Protein_31 C_GB_1_Protein_40 1 0.000000e+00 6.973969e-06 ; 0.371783 -6.973969e-06 2.104075e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 303 + CD_GB_1_Protein_31 CA_GB_1_Protein_36 1 0.000000e+00 3.302972e-05 ; 0.423229 -3.302972e-05 0.000000e+00 6.139725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 231 271 + CD_GB_1_Protein_31 CB_GB_1_Protein_36 1 0.000000e+00 1.763538e-05 ; 0.401666 -1.763538e-05 0.000000e+00 1.366490e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 231 272 + CD_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 7.562101e-06 ; 0.374300 -7.562101e-06 0.000000e+00 2.032445e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 273 + CD_GB_1_Protein_31 OD1_GB_1_Protein_36 1 0.000000e+00 1.843240e-06 ; 0.332761 -1.843240e-06 0.000000e+00 1.240380e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 231 274 + CD_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 1.903497e-06 ; 0.333654 -1.903497e-06 0.000000e+00 1.647717e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 231 275 + CD_GB_1_Protein_31 ND2_GB_1_Protein_37 1 0.000000e+00 6.950397e-06 ; 0.371679 -6.950397e-06 0.000000e+00 9.709800e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 231 283 CD_GB_1_Protein_31 CB_GB_1_Protein_43 1 6.246181e-03 8.679110e-05 ; 0.490317 1.123813e-01 1.809290e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 231 320 CD_GB_1_Protein_31 CG_GB_1_Protein_43 1 5.316999e-03 3.945218e-05 ; 0.441639 1.791440e-01 1.607864e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 321 CD_GB_1_Protein_31 CD1_GB_1_Protein_43 1 5.022449e-03 3.295672e-05 ; 0.432685 1.913494e-01 2.397160e-01 1.599925e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 322 @@ -8906,7 +11500,6 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CD_GB_1_Protein_31 CZ2_GB_1_Protein_43 1 1.307844e-03 1.873534e-06 ; 0.335751 2.282393e-01 8.015421e-01 2.012250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 327 CD_GB_1_Protein_31 CZ3_GB_1_Protein_43 1 4.436982e-03 2.391146e-05 ; 0.418716 2.058303e-01 3.850171e-01 1.391550e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 328 CD_GB_1_Protein_31 CH2_GB_1_Protein_43 1 2.384186e-03 6.307660e-06 ; 0.371896 2.252952e-01 7.279290e-01 2.074400e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 329 - CD_GB_1_Protein_31 CE2_GB_1_Protein_52 1 0.000000e+00 7.308187e-06 ; 0.373237 -7.308187e-06 1.402325e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 231 402 CE_GB_1_Protein_31 C_GB_1_Protein_31 1 0.000000e+00 1.008739e-05 ; 0.383397 -1.008739e-05 2.593411e-01 3.405238e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 234 CE_GB_1_Protein_31 O_GB_1_Protein_31 1 0.000000e+00 5.765109e-06 ; 0.365932 -5.765109e-06 9.520859e-02 5.089906e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 235 CE_GB_1_Protein_31 N_GB_1_Protein_32 1 0.000000e+00 1.141911e-05 ; 0.387379 -1.141911e-05 4.527195e-03 6.024230e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 232 236 @@ -8916,16 +11509,38 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CE_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 1.906064e-05 ; 0.404276 -1.906064e-05 4.541240e-03 5.421577e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 240 CE_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 1.129811e-06 ; 0.319460 -1.129811e-06 5.265277e-03 2.437237e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 241 CE_GB_1_Protein_31 NE2_GB_1_Protein_32 1 0.000000e+00 5.257105e-06 ; 0.363130 -5.257105e-06 2.722807e-03 6.495842e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 232 242 + CE_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 4.149876e-06 ; 0.356043 -4.149876e-06 0.000000e+00 2.195968e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 243 + CE_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 2.779315e-06 ; 0.344346 -2.779315e-06 0.000000e+00 4.662398e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 244 + CE_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 4.754350e-06 ; 0.360101 -4.754350e-06 0.000000e+00 4.365567e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 232 245 + CE_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 2.460082e-05 ; 0.412964 -2.460082e-05 0.000000e+00 3.505082e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 232 246 + CE_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.843291e-05 ; 0.403150 -1.843291e-05 0.000000e+00 3.242348e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 232 247 + CE_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 3.626262e-06 ; 0.352064 -3.626262e-06 0.000000e+00 1.001726e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 248 + CE_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 7.194521e-06 ; 0.372749 -7.194521e-06 0.000000e+00 1.778906e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 249 + CE_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 1.313555e-05 ; 0.391926 -1.313555e-05 0.000000e+00 2.044244e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 250 + CE_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 1.901980e-05 ; 0.404204 -1.901980e-05 0.000000e+00 2.750551e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 251 + CE_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.335968e-05 ; 0.392479 -1.335968e-05 0.000000e+00 2.467255e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 252 + CE_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 6.726066e-06 ; 0.370664 -6.726066e-06 0.000000e+00 2.735831e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 253 + CE_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 6.830877e-06 ; 0.371142 -6.830877e-06 0.000000e+00 2.437495e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 232 254 + CE_GB_1_Protein_31 C_GB_1_Protein_33 1 0.000000e+00 4.667649e-06 ; 0.359549 -4.667649e-06 0.000000e+00 5.824855e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 255 + CE_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 4.080146e-06 ; 0.355541 -4.080146e-06 0.000000e+00 9.995872e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 256 + CE_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 4.428918e-06 ; 0.357979 -4.428918e-06 0.000000e+00 2.210065e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 232 257 CE_GB_1_Protein_31 CA_GB_1_Protein_34 1 0.000000e+00 1.647097e-05 ; 0.399386 -1.647097e-05 2.015665e-03 1.657285e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 232 258 CE_GB_1_Protein_31 CB_GB_1_Protein_34 1 0.000000e+00 1.241187e-04 ; 0.472592 -1.241187e-04 3.280014e-02 1.741495e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 232 259 - CE_GB_1_Protein_31 N_GB_1_Protein_35 1 0.000000e+00 4.820325e-06 ; 0.360515 -4.820325e-06 4.178500e-05 3.257125e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 232 262 + CE_GB_1_Protein_31 C_GB_1_Protein_34 1 0.000000e+00 6.637849e-06 ; 0.370256 -6.637849e-06 0.000000e+00 6.617875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 260 + CE_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 2.304919e-06 ; 0.339017 -2.304919e-06 0.000000e+00 1.379567e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 261 CE_GB_1_Protein_31 CA_GB_1_Protein_35 1 7.087258e-03 1.405705e-04 ; 0.520279 8.933104e-02 2.462118e-02 1.323905e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 232 263 CE_GB_1_Protein_31 CB_GB_1_Protein_35 1 4.004595e-03 4.009452e-05 ; 0.464253 9.999360e-02 4.930822e-02 1.870447e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 232 264 CE_GB_1_Protein_31 CG_GB_1_Protein_35 1 1.703559e-03 5.653244e-06 ; 0.386210 1.283383e-01 1.549050e-01 2.324312e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 265 CE_GB_1_Protein_31 OD1_GB_1_Protein_35 1 4.460074e-04 3.929329e-07 ; 0.309620 1.265627e-01 1.410946e-01 2.243737e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 266 CE_GB_1_Protein_31 ND2_GB_1_Protein_35 1 1.064180e-03 2.375216e-06 ; 0.361505 1.191974e-01 2.430307e-01 4.917998e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 232 267 - CE_GB_1_Protein_31 C_GB_1_Protein_39 1 0.000000e+00 8.810850e-06 ; 0.379098 -8.810850e-06 2.262500e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 295 - CE_GB_1_Protein_31 O_GB_1_Protein_39 1 0.000000e+00 2.188156e-06 ; 0.337551 -2.188156e-06 2.369750e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 232 296 + CE_GB_1_Protein_31 CA_GB_1_Protein_36 1 0.000000e+00 3.613896e-05 ; 0.426414 -3.613896e-05 0.000000e+00 1.301752e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 232 271 + CE_GB_1_Protein_31 CB_GB_1_Protein_36 1 0.000000e+00 1.827000e-05 ; 0.402851 -1.827000e-05 0.000000e+00 1.874460e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 232 272 + CE_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 7.552347e-06 ; 0.374260 -7.552347e-06 0.000000e+00 2.008522e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 273 + CE_GB_1_Protein_31 OD1_GB_1_Protein_36 1 0.000000e+00 1.919465e-06 ; 0.333886 -1.919465e-06 0.000000e+00 1.776497e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 232 274 + CE_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 1.836313e-06 ; 0.332656 -1.836313e-06 0.000000e+00 1.200540e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 232 275 + CE_GB_1_Protein_31 CB_GB_1_Protein_37 1 0.000000e+00 1.582690e-05 ; 0.398061 -1.582690e-05 0.000000e+00 5.551675e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 232 280 + CE_GB_1_Protein_31 CG_GB_1_Protein_37 1 0.000000e+00 6.477074e-06 ; 0.369500 -6.477074e-06 0.000000e+00 5.444425e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 281 + CE_GB_1_Protein_31 ND2_GB_1_Protein_37 1 0.000000e+00 6.796302e-06 ; 0.370985 -6.796302e-06 0.000000e+00 8.052450e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 232 283 CE_GB_1_Protein_31 CA_GB_1_Protein_40 1 4.356026e-03 4.371815e-05 ; 0.464439 1.085073e-01 1.593886e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 232 298 CE_GB_1_Protein_31 CB_GB_1_Protein_40 1 2.833795e-03 2.840533e-05 ; 0.464343 7.067682e-02 4.622330e-03 1.997950e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 232 299 CE_GB_1_Protein_31 CG_GB_1_Protein_40 1 7.683552e-04 1.831999e-06 ; 0.365505 8.056360e-02 6.387905e-03 1.999775e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 300 @@ -8944,20 +11559,43 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CE_GB_1_Protein_31 CH2_GB_1_Protein_43 1 1.899212e-03 4.199274e-06 ; 0.360939 2.147399e-01 5.153361e-01 4.047025e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 232 329 NZ_GB_1_Protein_31 C_GB_1_Protein_31 1 0.000000e+00 1.211891e-05 ; 0.389304 -1.211891e-05 6.439710e-03 3.028335e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 234 NZ_GB_1_Protein_31 O_GB_1_Protein_31 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 7.361840e-03 1.353247e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 235 + NZ_GB_1_Protein_31 N_GB_1_Protein_32 1 0.000000e+00 9.992219e-07 ; 0.316207 -9.992219e-07 0.000000e+00 1.350318e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 233 236 NZ_GB_1_Protein_31 CA_GB_1_Protein_32 1 0.000000e+00 7.864406e-06 ; 0.375525 -7.864406e-06 1.137085e-03 2.707605e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 237 - NZ_GB_1_Protein_31 CB_GB_1_Protein_32 1 0.000000e+00 5.200319e-06 ; 0.362802 -5.200319e-06 1.260975e-04 6.982782e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 238 + NZ_GB_1_Protein_31 CB_GB_1_Protein_32 1 0.000000e+00 4.139069e-06 ; 0.355966 -4.139069e-06 1.260975e-04 6.982782e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 238 NZ_GB_1_Protein_31 CG_GB_1_Protein_32 1 0.000000e+00 1.088195e-05 ; 0.385827 -1.088195e-05 2.140595e-03 8.785352e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 239 NZ_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 3.038561e-06 ; 0.346914 -3.038561e-06 1.137957e-03 4.201343e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 240 NZ_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 8.373718e-07 ; 0.311585 -8.373718e-07 1.179567e-03 1.304403e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 241 NZ_GB_1_Protein_31 NE2_GB_1_Protein_32 1 0.000000e+00 1.999285e-06 ; 0.335022 -1.999285e-06 1.641505e-03 5.482242e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 233 242 + NZ_GB_1_Protein_31 C_GB_1_Protein_32 1 0.000000e+00 1.727914e-06 ; 0.330974 -1.727914e-06 0.000000e+00 1.460821e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 243 + NZ_GB_1_Protein_31 O_GB_1_Protein_32 1 0.000000e+00 2.499111e-06 ; 0.341310 -2.499111e-06 0.000000e+00 2.686764e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 244 + NZ_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 1.853609e-06 ; 0.332916 -1.853609e-06 0.000000e+00 2.675237e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 233 245 + NZ_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 1.411294e-05 ; 0.394277 -1.411294e-05 0.000000e+00 2.070457e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 246 + NZ_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.390529e-05 ; 0.393790 -1.390529e-05 0.000000e+00 1.806733e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 247 + NZ_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 2.399603e-06 ; 0.340156 -2.399603e-06 0.000000e+00 6.340510e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 248 + NZ_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 2.308113e-06 ; 0.339056 -2.308113e-06 0.000000e+00 9.912630e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 249 + NZ_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 3.528452e-06 ; 0.351263 -3.528452e-06 0.000000e+00 1.214810e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 250 + NZ_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 7.561775e-06 ; 0.374299 -7.561775e-06 0.000000e+00 1.744493e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 251 + NZ_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 3.345037e-06 ; 0.349704 -3.345037e-06 0.000000e+00 1.657509e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 252 + NZ_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 2.902000e-06 ; 0.345588 -2.902000e-06 0.000000e+00 1.644873e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 253 + NZ_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 2.622416e-06 ; 0.342682 -2.622416e-06 0.000000e+00 1.593331e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 233 254 + NZ_GB_1_Protein_31 C_GB_1_Protein_33 1 0.000000e+00 3.205502e-06 ; 0.348464 -3.205502e-06 0.000000e+00 2.769500e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 255 + NZ_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 2.110072e-06 ; 0.336531 -2.110072e-06 0.000000e+00 7.106942e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 256 + NZ_GB_1_Protein_31 N_GB_1_Protein_34 1 0.000000e+00 1.686801e-06 ; 0.330310 -1.686801e-06 0.000000e+00 1.142420e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 233 257 + NZ_GB_1_Protein_31 CA_GB_1_Protein_34 1 0.000000e+00 1.942607e-05 ; 0.404916 -1.942607e-05 0.000000e+00 8.267225e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 258 NZ_GB_1_Protein_31 CB_GB_1_Protein_34 1 0.000000e+00 9.447836e-05 ; 0.461967 -9.447836e-05 4.677152e-03 1.100969e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 233 259 - NZ_GB_1_Protein_31 N_GB_1_Protein_35 1 0.000000e+00 2.046569e-06 ; 0.335675 -2.046569e-06 2.925250e-05 2.782850e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 233 262 + NZ_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 8.712750e-07 ; 0.312617 -8.712750e-07 0.000000e+00 6.936875e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 261 NZ_GB_1_Protein_31 CA_GB_1_Protein_35 1 0.000000e+00 1.412278e-04 ; 0.477705 -1.412278e-04 1.226654e-02 1.427980e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 263 NZ_GB_1_Protein_31 CB_GB_1_Protein_35 1 1.821861e-03 1.116226e-05 ; 0.427766 7.433924e-02 2.523977e-02 2.216545e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 264 NZ_GB_1_Protein_31 CG_GB_1_Protein_35 1 6.082479e-04 9.034338e-07 ; 0.337782 1.023776e-01 6.732080e-02 2.362095e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 265 NZ_GB_1_Protein_31 OD1_GB_1_Protein_35 1 1.002072e-04 2.284145e-08 ; 0.247156 1.099042e-01 9.031612e-02 2.477170e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 266 NZ_GB_1_Protein_31 ND2_GB_1_Protein_35 1 5.782481e-04 8.624422e-07 ; 0.338015 9.692559e-02 9.930901e-02 4.164982e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 233 267 - NZ_GB_1_Protein_31 C_GB_1_Protein_39 1 0.000000e+00 3.895755e-06 ; 0.354173 -3.895755e-06 9.797500e-06 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 295 + NZ_GB_1_Protein_31 CA_GB_1_Protein_36 1 0.000000e+00 1.459208e-05 ; 0.395376 -1.459208e-05 0.000000e+00 1.138467e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 271 + NZ_GB_1_Protein_31 CB_GB_1_Protein_36 1 0.000000e+00 7.507522e-06 ; 0.374074 -7.507522e-06 0.000000e+00 1.910225e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 272 + NZ_GB_1_Protein_31 CG_GB_1_Protein_36 1 0.000000e+00 2.981440e-06 ; 0.346366 -2.981440e-06 0.000000e+00 1.426652e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 273 + NZ_GB_1_Protein_31 OD1_GB_1_Protein_36 1 0.000000e+00 7.799744e-07 ; 0.309747 -7.799744e-07 0.000000e+00 1.636565e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 233 274 + NZ_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 7.320099e-07 ; 0.308113 -7.320099e-07 0.000000e+00 9.430550e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 233 275 + NZ_GB_1_Protein_31 ND2_GB_1_Protein_37 1 0.000000e+00 2.657909e-06 ; 0.343067 -2.657909e-06 0.000000e+00 5.494575e-04 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 233 283 + NZ_GB_1_Protein_31 CA_GB_1_Protein_38 1 0.000000e+00 6.414786e-06 ; 0.369203 -6.414786e-06 0.000000e+00 5.066225e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 287 NZ_GB_1_Protein_31 CA_GB_1_Protein_40 1 3.552470e-03 2.175592e-05 ; 0.427735 1.450185e-01 5.263860e-02 0.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 298 NZ_GB_1_Protein_31 CB_GB_1_Protein_40 1 2.077160e-03 1.088194e-05 ; 0.416747 9.912273e-02 1.172454e-02 0.000000e+00 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 299 NZ_GB_1_Protein_31 CG_GB_1_Protein_40 1 2.578046e-04 1.777766e-07 ; 0.297233 9.346448e-02 9.742902e-03 2.000150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 300 @@ -8965,7 +11603,6 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 NZ_GB_1_Protein_31 OD2_GB_1_Protein_40 1 7.653789e-05 1.576600e-08 ; 0.243019 9.289050e-02 9.561627e-03 2.066300e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 233 302 NZ_GB_1_Protein_31 C_GB_1_Protein_40 1 1.492221e-03 5.743436e-06 ; 0.395874 9.692469e-02 1.091089e-02 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 303 NZ_GB_1_Protein_31 O_GB_1_Protein_40 1 4.725991e-04 4.789076e-07 ; 0.316927 1.165934e-01 2.076660e-02 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 304 - NZ_GB_1_Protein_31 O_GB_1_Protein_41 1 0.000000e+00 1.064696e-06 ; 0.317884 -1.064696e-06 4.993000e-05 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 233 308 NZ_GB_1_Protein_31 CB_GB_1_Protein_43 1 3.822478e-03 2.006269e-05 ; 0.416876 1.820710e-01 1.769476e-01 2.000875e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 233 320 NZ_GB_1_Protein_31 CG_GB_1_Protein_43 1 1.121006e-03 1.631593e-06 ; 0.336641 1.925503e-01 2.493227e-01 4.418750e-05 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 321 NZ_GB_1_Protein_31 CD1_GB_1_Protein_43 1 7.429312e-04 7.043162e-07 ; 0.313427 1.959158e-01 2.783483e-01 1.678250e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 322 @@ -8976,6 +11613,7 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 NZ_GB_1_Protein_31 CZ2_GB_1_Protein_43 1 1.154901e-03 1.738529e-06 ; 0.338537 1.917994e-01 2.432719e-01 2.000925e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 327 NZ_GB_1_Protein_31 CZ3_GB_1_Protein_43 1 2.177554e-03 7.862018e-06 ; 0.391676 1.507801e-01 6.355945e-02 3.997825e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 328 NZ_GB_1_Protein_31 CH2_GB_1_Protein_43 1 2.050272e-03 6.387233e-06 ; 0.382164 1.645320e-01 9.967914e-02 2.001100e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 233 329 + NZ_GB_1_Protein_31 CB_GB_1_Protein_55 1 0.000000e+00 1.350620e-05 ; 0.392836 -1.350620e-05 0.000000e+00 6.002775e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 233 422 C_GB_1_Protein_31 CG_GB_1_Protein_32 1 0.000000e+00 3.068709e-05 ; 0.420642 -3.068709e-05 9.995555e-01 9.997171e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 234 239 C_GB_1_Protein_31 CD_GB_1_Protein_32 1 0.000000e+00 2.163085e-06 ; 0.337227 -2.163085e-06 7.737387e-02 1.145833e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 240 C_GB_1_Protein_31 OE1_GB_1_Protein_32 1 0.000000e+00 9.825054e-07 ; 0.315763 -9.825054e-07 3.570095e-02 1.619685e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 234 241 @@ -8984,11 +11622,20 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 C_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 6.717637e-07 ; 0.305915 -6.717637e-07 1.000000e+00 9.262605e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 234 245 C_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 3.548239e-06 ; 0.351426 -3.548239e-06 1.000000e+00 7.019250e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 234 246 C_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 1.357382e-05 ; 0.392999 -1.357382e-05 6.207646e-01 1.486380e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 234 247 + C_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 1.596369e-06 ; 0.328797 -1.596369e-06 0.000000e+00 2.286170e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 248 + C_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 2.218072e-06 ; 0.337934 -2.218072e-06 0.000000e+00 5.081083e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 249 + C_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 2.184362e-06 ; 0.337503 -2.184362e-06 0.000000e+00 5.186828e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 250 + C_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 1.909519e-06 ; 0.333742 -1.909519e-06 0.000000e+00 3.119653e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 251 + C_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.847202e-06 ; 0.332820 -1.847202e-06 0.000000e+00 2.966423e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 252 + C_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 1.470157e-06 ; 0.326548 -1.470157e-06 0.000000e+00 1.196385e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 253 + C_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 1.301911e-06 ; 0.323257 -1.301911e-06 0.000000e+00 1.343537e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 234 254 C_GB_1_Protein_31 C_GB_1_Protein_33 1 2.006643e-03 8.879209e-06 ; 0.405183 1.133720e-01 9.690485e-01 2.372769e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 255 + C_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 6.029513e-07 ; 0.303173 -6.029513e-07 0.000000e+00 1.780576e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 234 256 C_GB_1_Protein_31 N_GB_1_Protein_34 1 8.506038e-04 1.215517e-06 ; 0.335613 1.488105e-01 9.985673e-01 7.668015e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 234 257 C_GB_1_Protein_31 CA_GB_1_Protein_34 1 2.209711e-03 9.123326e-06 ; 0.400531 1.338005e-01 9.990365e-01 1.253687e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 234 258 C_GB_1_Protein_31 CB_GB_1_Protein_34 1 1.498546e-03 4.157402e-06 ; 0.374851 1.350387e-01 9.914023e-01 1.194710e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 234 259 C_GB_1_Protein_31 C_GB_1_Protein_34 1 5.139976e-03 2.945804e-05 ; 0.423033 2.242117e-01 7.025729e-01 4.160950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 260 + C_GB_1_Protein_31 O_GB_1_Protein_34 1 0.000000e+00 9.303597e-07 ; 0.314331 -9.303597e-07 0.000000e+00 1.197107e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 234 261 C_GB_1_Protein_31 N_GB_1_Protein_35 1 2.072680e-03 4.578345e-06 ; 0.360880 2.345828e-01 9.864401e-01 2.001100e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 234 262 C_GB_1_Protein_31 CA_GB_1_Protein_35 1 7.003830e-03 5.226987e-05 ; 0.442065 2.346172e-01 9.875519e-01 1.998950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 234 263 C_GB_1_Protein_31 CB_GB_1_Protein_35 1 3.860788e-03 1.588984e-05 ; 0.400320 2.345159e-01 9.842832e-01 3.294250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 234 264 @@ -8998,7 +11645,6 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 C_GB_1_Protein_31 N_GB_1_Protein_36 1 1.064634e-03 3.679502e-06 ; 0.388835 7.701073e-02 5.686825e-03 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 234 270 C_GB_1_Protein_31 CA_GB_1_Protein_36 1 3.285128e-03 3.612170e-05 ; 0.471559 7.469242e-02 5.271390e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 234 271 C_GB_1_Protein_31 CB_GB_1_Protein_36 1 1.847226e-03 1.108715e-05 ; 0.426301 7.694143e-02 5.673945e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 234 272 - C_GB_1_Protein_31 OD2_GB_1_Protein_36 1 0.000000e+00 6.919627e-07 ; 0.306672 -6.919627e-07 3.531375e-04 2.000075e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 234 275 C_GB_1_Protein_31 CZ2_GB_1_Protein_43 1 4.207619e-03 2.619943e-05 ; 0.428920 1.689355e-01 1.151279e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 327 C_GB_1_Protein_31 CH2_GB_1_Protein_43 1 3.775286e-03 2.445367e-05 ; 0.431750 1.457121e-01 5.384701e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 234 329 O_GB_1_Protein_31 O_GB_1_Protein_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 235 @@ -9012,6 +11658,13 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_31 N_GB_1_Protein_33 1 0.000000e+00 1.236702e-06 ; 0.321876 -1.236702e-06 9.975031e-01 5.535259e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 235 245 O_GB_1_Protein_31 CA_GB_1_Protein_33 1 0.000000e+00 4.703960e-06 ; 0.359781 -4.703960e-06 9.878628e-01 4.073688e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 235 246 O_GB_1_Protein_31 CB_GB_1_Protein_33 1 0.000000e+00 2.416142e-06 ; 0.340351 -2.416142e-06 1.577142e-03 1.497660e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 235 247 + O_GB_1_Protein_31 CG_GB_1_Protein_33 1 0.000000e+00 8.864417e-07 ; 0.313067 -8.864417e-07 0.000000e+00 6.548538e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 248 + O_GB_1_Protein_31 CD1_GB_1_Protein_33 1 0.000000e+00 2.644671e-06 ; 0.342924 -2.644671e-06 0.000000e+00 8.272133e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 249 + O_GB_1_Protein_31 CD2_GB_1_Protein_33 1 0.000000e+00 1.646211e-06 ; 0.329640 -1.646211e-06 0.000000e+00 8.378430e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 250 + O_GB_1_Protein_31 CE1_GB_1_Protein_33 1 0.000000e+00 2.141722e-06 ; 0.336949 -2.141722e-06 0.000000e+00 6.498189e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 251 + O_GB_1_Protein_31 CE2_GB_1_Protein_33 1 0.000000e+00 1.876028e-06 ; 0.333250 -1.876028e-06 0.000000e+00 6.560759e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 252 + O_GB_1_Protein_31 CZ_GB_1_Protein_33 1 0.000000e+00 1.430071e-06 ; 0.325797 -1.430071e-06 0.000000e+00 3.988471e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 253 + O_GB_1_Protein_31 OH_GB_1_Protein_33 1 0.000000e+00 3.237882e-07 ; 0.287865 -3.237882e-07 0.000000e+00 6.143762e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 235 254 O_GB_1_Protein_31 C_GB_1_Protein_33 1 1.063603e-03 2.374665e-06 ; 0.361524 1.190958e-01 8.204485e-01 1.665800e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 255 O_GB_1_Protein_31 O_GB_1_Protein_33 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.164713e-01 6.277984e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 235 256 O_GB_1_Protein_31 N_GB_1_Protein_34 1 2.813820e-04 1.426570e-07 ; 0.282379 1.387521e-01 9.865795e-01 1.052870e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 235 257 @@ -9037,15 +11690,13 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 O_GB_1_Protein_31 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 285 O_GB_1_Protein_31 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 289 O_GB_1_Protein_31 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 296 - O_GB_1_Protein_31 OD1_GB_1_Protein_40 1 0.000000e+00 2.647398e-06 ; 0.342953 -2.647398e-06 2.287900e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 235 301 - O_GB_1_Protein_31 OD2_GB_1_Protein_40 1 0.000000e+00 2.490272e-06 ; 0.341209 -2.490272e-06 3.762775e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 235 302 + O_GB_1_Protein_31 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 235 301 + O_GB_1_Protein_31 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 235 302 O_GB_1_Protein_31 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 304 O_GB_1_Protein_31 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 308 O_GB_1_Protein_31 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 235 314 O_GB_1_Protein_31 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 235 315 O_GB_1_Protein_31 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 317 - O_GB_1_Protein_31 CE2_GB_1_Protein_43 1 0.000000e+00 1.089408e-06 ; 0.318493 -1.089408e-06 3.986250e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 325 - O_GB_1_Protein_31 CH2_GB_1_Protein_43 1 0.000000e+00 9.000269e-07 ; 0.313464 -9.000269e-07 2.319300e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 235 329 O_GB_1_Protein_31 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 331 O_GB_1_Protein_31 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 338 O_GB_1_Protein_31 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 235 350 @@ -9072,10 +11723,13 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 N_GB_1_Protein_32 NE2_GB_1_Protein_32 1 0.000000e+00 1.047267e-06 ; 0.317447 -1.047267e-06 1.581371e-01 1.313425e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 236 242 N_GB_1_Protein_32 CA_GB_1_Protein_33 1 0.000000e+00 2.994222e-06 ; 0.346490 -2.994222e-06 9.999963e-01 9.998723e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 236 246 N_GB_1_Protein_32 CB_GB_1_Protein_33 1 0.000000e+00 4.416340e-06 ; 0.357895 -4.416340e-06 8.147803e-01 2.032826e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 236 247 - N_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 1.107960e-06 ; 0.318941 -1.107960e-06 9.743750e-05 1.345696e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 248 - N_GB_1_Protein_32 CD1_GB_1_Protein_33 1 0.000000e+00 1.471082e-06 ; 0.326565 -1.471082e-06 6.519000e-05 2.599505e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 249 - N_GB_1_Protein_32 CD2_GB_1_Protein_33 1 0.000000e+00 1.615793e-06 ; 0.329128 -1.615793e-06 4.472275e-04 3.011639e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 250 + N_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 8.045820e-07 ; 0.310550 -8.045820e-07 9.743750e-05 1.345696e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 248 + N_GB_1_Protein_32 CD1_GB_1_Protein_33 1 0.000000e+00 1.088878e-06 ; 0.318480 -1.088878e-06 6.519000e-05 2.599505e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 249 + N_GB_1_Protein_32 CD2_GB_1_Protein_33 1 0.000000e+00 1.611291e-06 ; 0.329052 -1.611291e-06 4.472275e-04 3.011639e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 250 + N_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 6.480105e-07 ; 0.304999 -6.480105e-07 0.000000e+00 5.293980e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 251 + N_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 7.571492e-07 ; 0.308981 -7.571492e-07 0.000000e+00 7.567318e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 252 N_GB_1_Protein_32 C_GB_1_Protein_33 1 1.495205e-03 7.169830e-06 ; 0.410646 7.795296e-02 5.462568e-01 4.262208e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 255 + N_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 2.969329e-07 ; 0.285795 -2.969329e-07 0.000000e+00 1.556740e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 236 256 N_GB_1_Protein_32 N_GB_1_Protein_34 1 1.781954e-03 5.121523e-06 ; 0.377066 1.550008e-01 8.509468e-01 5.336297e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 236 257 N_GB_1_Protein_32 CA_GB_1_Protein_34 1 6.331517e-03 6.290378e-05 ; 0.463655 1.593231e-01 7.001027e-01 3.811332e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 236 258 N_GB_1_Protein_32 CB_GB_1_Protein_34 1 2.571375e-03 1.801899e-05 ; 0.437449 9.173611e-02 5.230017e-02 2.599402e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 236 259 @@ -9085,10 +11739,6 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 N_GB_1_Protein_32 CG_GB_1_Protein_35 1 2.766370e-03 1.245696e-05 ; 0.406366 1.535849e-01 6.966876e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 265 N_GB_1_Protein_32 OD1_GB_1_Protein_35 1 8.649768e-04 1.708571e-06 ; 0.354219 1.094752e-01 1.645173e-02 4.542775e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 236 266 N_GB_1_Protein_32 ND2_GB_1_Protein_35 1 2.565658e-03 8.486577e-06 ; 0.386001 1.939122e-01 2.606846e-01 1.096475e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 236 267 - N_GB_1_Protein_32 CA_GB_1_Protein_36 1 0.000000e+00 9.666625e-06 ; 0.382038 -9.666625e-06 5.475000e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 236 271 - N_GB_1_Protein_32 CG_GB_1_Protein_36 1 0.000000e+00 1.512759e-06 ; 0.327326 -1.512759e-06 4.469800e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 236 273 - N_GB_1_Protein_32 OD1_GB_1_Protein_36 1 0.000000e+00 3.952079e-07 ; 0.292686 -3.952079e-07 4.007550e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 236 274 - N_GB_1_Protein_32 OD2_GB_1_Protein_36 1 0.000000e+00 4.702624e-07 ; 0.296958 -4.702624e-07 9.072500e-05 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 236 275 CA_GB_1_Protein_32 OE1_GB_1_Protein_32 1 0.000000e+00 1.793872e-06 ; 0.332009 -1.793872e-06 9.993610e-01 9.936676e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 237 241 CA_GB_1_Protein_32 NE2_GB_1_Protein_32 1 0.000000e+00 3.748390e-06 ; 0.353037 -3.748390e-06 9.999975e-01 1.000000e+00 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 237 242 CA_GB_1_Protein_32 CB_GB_1_Protein_33 1 0.000000e+00 4.727564e-05 ; 0.436067 -4.727564e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 237 247 @@ -9104,6 +11754,7 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CA_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 2.315471e-05 ; 0.410885 -2.315471e-05 9.997633e-01 4.884806e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 237 258 CA_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 3.697234e-05 ; 0.427225 -3.697234e-05 5.690437e-01 1.033041e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 237 259 CA_GB_1_Protein_32 C_GB_1_Protein_34 1 5.796757e-03 7.558727e-05 ; 0.485151 1.111377e-01 6.422291e-01 1.691806e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 237 260 + CA_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 2.825370e-06 ; 0.344818 -2.825370e-06 0.000000e+00 2.849377e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 237 261 CA_GB_1_Protein_32 N_GB_1_Protein_35 1 3.151916e-03 1.418281e-05 ; 0.406317 1.751165e-01 9.813318e-01 3.186377e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 237 262 CA_GB_1_Protein_32 CA_GB_1_Protein_35 1 5.395311e-03 5.082550e-05 ; 0.459562 1.431830e-01 9.961201e-01 9.195787e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 237 263 CA_GB_1_Protein_32 CB_GB_1_Protein_35 1 2.267870e-03 9.034837e-06 ; 0.398153 1.423168e-01 9.885007e-01 9.387782e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 237 264 @@ -9111,13 +11762,15 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CA_GB_1_Protein_32 OD1_GB_1_Protein_35 1 7.869808e-04 1.480506e-06 ; 0.351351 1.045823e-01 9.609573e-02 3.137055e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 237 266 CA_GB_1_Protein_32 ND2_GB_1_Protein_35 1 2.067431e-03 7.345318e-06 ; 0.390628 1.454760e-01 6.709966e-01 5.746607e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 237 267 CA_GB_1_Protein_32 C_GB_1_Protein_35 1 1.125385e-02 1.550819e-04 ; 0.489640 2.041651e-01 3.645991e-01 1.855825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 237 268 + CA_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 4.496425e-06 ; 0.358431 -4.496425e-06 0.000000e+00 8.634175e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 237 269 CA_GB_1_Protein_32 N_GB_1_Protein_36 1 7.969632e-03 7.039394e-05 ; 0.454656 2.255700e-01 7.345020e-01 3.126750e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 237 270 CA_GB_1_Protein_32 CA_GB_1_Protein_36 1 2.155085e-02 5.417540e-04 ; 0.541240 2.143219e-01 8.355144e-01 7.521425e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 237 271 CA_GB_1_Protein_32 CB_GB_1_Protein_36 1 9.134972e-03 9.728652e-05 ; 0.469056 2.144380e-01 8.254338e-01 7.402500e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 237 272 CA_GB_1_Protein_32 CG_GB_1_Protein_36 1 4.920309e-03 3.160962e-05 ; 0.431159 1.914721e-01 2.406805e-01 2.379250e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 237 273 CA_GB_1_Protein_32 OD1_GB_1_Protein_36 1 1.003468e-03 1.643672e-06 ; 0.343335 1.531551e-01 7.223658e-02 4.811975e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 237 274 CA_GB_1_Protein_32 OD2_GB_1_Protein_36 1 1.390792e-03 3.311139e-06 ; 0.365415 1.460451e-01 7.114070e-02 5.980300e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 237 275 - CA_GB_1_Protein_32 C_GB_1_Protein_36 1 0.000000e+00 1.476583e-05 ; 0.395766 -1.476583e-05 1.667075e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 237 276 + CA_GB_1_Protein_32 CB_GB_1_Protein_39 1 0.000000e+00 6.786039e-05 ; 0.449402 -6.786039e-05 0.000000e+00 5.996525e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 237 292 + CA_GB_1_Protein_32 CG1_GB_1_Protein_39 1 0.000000e+00 2.604363e-05 ; 0.414930 -2.604363e-05 0.000000e+00 9.657650e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 237 293 CB_GB_1_Protein_32 CA_GB_1_Protein_33 1 0.000000e+00 2.503701e-05 ; 0.413570 -2.503701e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 238 246 CB_GB_1_Protein_32 CB_GB_1_Protein_33 1 0.000000e+00 1.605496e-05 ; 0.398536 -1.605496e-05 9.640798e-01 5.531546e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 238 247 CB_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 1.207478e-05 ; 0.389185 -1.207478e-05 3.436242e-02 6.343617e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 248 @@ -9126,19 +11779,28 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CB_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.032802e-05 ; 0.384151 -1.032802e-05 1.780596e-02 2.846084e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 251 CB_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 4.204254e-06 ; 0.356430 -4.204254e-06 1.409643e-02 2.608037e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 252 CB_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.245867e-05 ; 0.390202 -1.245867e-05 6.093967e-03 1.252596e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 253 - CB_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 3.178642e-06 ; 0.348220 -3.178642e-06 1.892225e-04 5.636850e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 238 254 + CB_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 2.858971e-06 ; 0.345158 -2.858971e-06 1.892225e-04 5.636850e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 238 254 CB_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 5.328834e-05 ; 0.440439 -5.328834e-05 5.246126e-02 5.986023e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 255 - CB_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 6.009483e-06 ; 0.367200 -6.009483e-06 5.262500e-06 9.830747e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 238 257 + CB_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 2.274603e-06 ; 0.338643 -2.274603e-06 0.000000e+00 2.585887e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 238 256 + CB_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 3.874720e-06 ; 0.354014 -3.874720e-06 5.262500e-06 9.830747e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 238 257 + CB_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 3.005985e-05 ; 0.419919 -3.005985e-05 0.000000e+00 1.447288e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 238 258 + CB_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 1.163930e-05 ; 0.387996 -1.163930e-05 0.000000e+00 6.302702e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 238 259 + CB_GB_1_Protein_32 C_GB_1_Protein_34 1 0.000000e+00 3.937612e-06 ; 0.354489 -3.937612e-06 0.000000e+00 1.871374e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 260 + CB_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 2.260475e-06 ; 0.338467 -2.260475e-06 0.000000e+00 2.784946e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 238 261 + CB_GB_1_Protein_32 N_GB_1_Protein_35 1 0.000000e+00 4.496049e-06 ; 0.358429 -4.496049e-06 0.000000e+00 2.543252e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 238 262 CB_GB_1_Protein_32 CA_GB_1_Protein_35 1 0.000000e+00 7.984780e-05 ; 0.455535 -7.984780e-05 4.230220e-02 1.066928e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 238 263 CB_GB_1_Protein_32 CB_GB_1_Protein_35 1 5.462560e-03 7.092005e-05 ; 0.484799 1.051873e-01 2.946492e-01 9.430287e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 238 264 CB_GB_1_Protein_32 CG_GB_1_Protein_35 1 0.000000e+00 8.457574e-05 ; 0.457724 -8.457574e-05 9.426322e-03 4.227772e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 265 CB_GB_1_Protein_32 OD1_GB_1_Protein_35 1 0.000000e+00 1.565681e-05 ; 0.397703 -1.565681e-05 6.403795e-03 3.644080e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 238 266 CB_GB_1_Protein_32 ND2_GB_1_Protein_35 1 0.000000e+00 1.843571e-05 ; 0.403155 -1.843571e-05 6.717788e-02 7.358670e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 238 267 - CB_GB_1_Protein_32 N_GB_1_Protein_36 1 0.000000e+00 5.491316e-06 ; 0.364451 -5.491316e-06 1.026750e-05 4.507500e-06 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 238 270 + CB_GB_1_Protein_32 C_GB_1_Protein_35 1 0.000000e+00 6.477921e-06 ; 0.369504 -6.477921e-06 0.000000e+00 5.450025e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 268 + CB_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 2.385833e-06 ; 0.339993 -2.385833e-06 0.000000e+00 1.878452e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 238 269 CB_GB_1_Protein_32 CB_GB_1_Protein_36 1 6.042884e-03 7.305391e-05 ; 0.479071 1.249640e-01 3.416477e-02 5.724775e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 238 272 CB_GB_1_Protein_32 CG_GB_1_Protein_36 1 3.581976e-03 2.594547e-05 ; 0.439869 1.236300e-01 4.882972e-02 8.547150e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 238 273 CB_GB_1_Protein_32 OD1_GB_1_Protein_36 1 1.198488e-03 3.383988e-06 ; 0.375952 1.061154e-01 3.043421e-02 9.449175e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 238 274 CB_GB_1_Protein_32 OD2_GB_1_Protein_36 1 8.309419e-04 1.763985e-06 ; 0.358499 9.785575e-02 2.875177e-02 1.169690e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 238 275 + CB_GB_1_Protein_32 ND2_GB_1_Protein_37 1 0.000000e+00 6.672142e-06 ; 0.370415 -6.672142e-06 0.000000e+00 6.925250e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 238 283 + CB_GB_1_Protein_32 CG1_GB_1_Protein_39 1 0.000000e+00 1.180436e-05 ; 0.388452 -1.180436e-05 0.000000e+00 5.533325e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 238 293 CG_GB_1_Protein_32 O_GB_1_Protein_32 1 0.000000e+00 3.470516e-06 ; 0.350778 -3.470516e-06 9.863449e-01 9.668584e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 239 244 CG_GB_1_Protein_32 N_GB_1_Protein_33 1 0.000000e+00 9.320226e-06 ; 0.380878 -9.320226e-06 9.986548e-01 9.936904e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 239 245 CG_GB_1_Protein_32 CA_GB_1_Protein_33 1 0.000000e+00 5.385514e-05 ; 0.440828 -5.385514e-05 8.245312e-01 8.351143e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 239 246 @@ -9149,18 +11811,27 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CG_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.579433e-05 ; 0.397993 -1.579433e-05 1.117074e-02 2.377423e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 251 CG_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 3.152912e-05 ; 0.421592 -3.152912e-05 7.129582e-03 1.951025e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 252 CG_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 2.970649e-06 ; 0.346262 -2.970649e-06 3.345335e-03 1.284523e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 253 - CG_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 3.972630e-06 ; 0.354751 -3.972630e-06 6.622250e-05 1.768700e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 239 254 - CG_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 8.762678e-06 ; 0.378925 -8.762678e-06 1.004200e-04 2.880159e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 255 + CG_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 3.272906e-06 ; 0.349069 -3.272906e-06 6.622250e-05 1.768700e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 239 254 + CG_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 7.513379e-06 ; 0.374099 -7.513379e-06 1.004200e-04 2.880159e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 255 + CG_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 3.969518e-06 ; 0.354727 -3.969518e-06 0.000000e+00 1.827675e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 239 256 + CG_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 4.387427e-06 ; 0.357699 -4.387427e-06 0.000000e+00 7.690586e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 239 257 + CG_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 3.471082e-05 ; 0.424984 -3.471082e-05 0.000000e+00 1.479488e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 239 258 + CG_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 1.744767e-05 ; 0.401308 -1.744767e-05 0.000000e+00 7.325741e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 239 259 + CG_GB_1_Protein_32 C_GB_1_Protein_34 1 0.000000e+00 4.530665e-06 ; 0.358658 -4.530665e-06 0.000000e+00 1.569677e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 260 + CG_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 3.381715e-06 ; 0.350022 -3.381715e-06 0.000000e+00 2.384514e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 239 261 + CG_GB_1_Protein_32 N_GB_1_Protein_35 1 0.000000e+00 4.196509e-06 ; 0.356375 -4.196509e-06 0.000000e+00 1.359172e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 239 262 CG_GB_1_Protein_32 CA_GB_1_Protein_35 1 0.000000e+00 1.139469e-04 ; 0.469237 -1.139469e-04 9.122475e-03 1.062700e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 239 263 CG_GB_1_Protein_32 CB_GB_1_Protein_35 1 3.793392e-03 4.903038e-05 ; 0.484440 7.337198e-02 9.593461e-02 8.695847e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 239 264 CG_GB_1_Protein_32 CG_GB_1_Protein_35 1 0.000000e+00 1.871209e-06 ; 0.333178 -1.871209e-06 3.518875e-03 5.456967e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 265 CG_GB_1_Protein_32 ND2_GB_1_Protein_35 1 0.000000e+00 3.272188e-05 ; 0.422899 -3.272188e-05 5.268724e-02 7.638112e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 239 267 - CG_GB_1_Protein_32 N_GB_1_Protein_36 1 0.000000e+00 3.802082e-06 ; 0.353456 -3.802082e-06 3.515875e-04 2.055925e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 239 270 + CG_GB_1_Protein_32 C_GB_1_Protein_35 1 0.000000e+00 6.670665e-06 ; 0.370408 -6.670665e-06 0.000000e+00 6.886850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 268 + CG_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 2.307868e-06 ; 0.339053 -2.307868e-06 0.000000e+00 1.395173e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 239 269 CG_GB_1_Protein_32 CA_GB_1_Protein_36 1 1.014676e-02 2.163963e-04 ; 0.526608 1.189446e-01 3.489169e-02 7.119375e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 239 271 CG_GB_1_Protein_32 CB_GB_1_Protein_36 1 6.715880e-03 7.555852e-05 ; 0.473366 1.492321e-01 1.816404e-01 1.375710e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 239 272 CG_GB_1_Protein_32 CG_GB_1_Protein_36 1 2.284038e-03 9.085329e-06 ; 0.398052 1.435509e-01 1.332021e-01 1.214952e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 239 273 CG_GB_1_Protein_32 OD1_GB_1_Protein_36 1 7.218037e-04 9.466161e-07 ; 0.330846 1.375955e-01 8.466911e-02 9.384325e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 239 274 CG_GB_1_Protein_32 OD2_GB_1_Protein_36 1 6.609155e-04 8.501078e-07 ; 0.329778 1.284570e-01 8.505923e-02 1.271345e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 239 275 + CG_GB_1_Protein_32 ND2_GB_1_Protein_37 1 0.000000e+00 6.872303e-06 ; 0.371329 -6.872303e-06 0.000000e+00 8.831150e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 239 283 CD_GB_1_Protein_32 C_GB_1_Protein_32 1 0.000000e+00 5.120960e-07 ; 0.299074 -5.120960e-07 7.148660e-01 7.163968e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 243 CD_GB_1_Protein_32 O_GB_1_Protein_32 1 0.000000e+00 2.251859e-07 ; 0.279283 -2.251859e-07 1.821004e-01 1.165361e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 240 244 CD_GB_1_Protein_32 N_GB_1_Protein_33 1 0.000000e+00 1.060983e-06 ; 0.317792 -1.060983e-06 6.473493e-02 9.513353e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 240 245 @@ -9173,43 +11844,56 @@ CE2_GB_1_Protein_30 CZ_GB_1_Protein_52 1 3.918660e-03 2.114675e-05 ; 0.4188 CD_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 3.076608e-06 ; 0.347274 -3.076608e-06 3.878277e-03 8.036707e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 252 CD_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.322906e-06 ; 0.323689 -1.322906e-06 2.953282e-03 6.148480e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 253 CD_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 1.330247e-06 ; 0.323838 -1.330247e-06 4.885500e-04 1.735905e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 240 254 + CD_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 1.188105e-06 ; 0.320803 -1.188105e-06 0.000000e+00 7.905317e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 255 + CD_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 6.334510e-07 ; 0.304422 -6.334510e-07 0.000000e+00 2.767429e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 240 256 + CD_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 1.887913e-06 ; 0.333425 -1.887913e-06 0.000000e+00 3.172572e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 240 257 + CD_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 9.015727e-06 ; 0.379825 -9.015727e-06 0.000000e+00 2.363533e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 240 258 + CD_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 5.403364e-06 ; 0.363961 -5.403364e-06 0.000000e+00 2.727179e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 240 259 + CD_GB_1_Protein_32 C_GB_1_Protein_34 1 0.000000e+00 3.243855e-06 ; 0.348810 -3.243855e-06 0.000000e+00 3.088685e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 260 + CD_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 9.629544e-07 ; 0.315235 -9.629544e-07 0.000000e+00 1.074098e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 240 261 CD_GB_1_Protein_32 CA_GB_1_Protein_35 1 0.000000e+00 1.613534e-04 ; 0.483038 -1.613534e-04 1.028417e-02 4.433395e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 240 263 CD_GB_1_Protein_32 CB_GB_1_Protein_35 1 1.836555e-03 9.334815e-06 ; 0.414652 9.033209e-02 8.093063e-02 4.211485e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 240 264 CD_GB_1_Protein_32 CG_GB_1_Protein_35 1 0.000000e+00 2.308786e-05 ; 0.410786 -2.308786e-05 1.513706e-02 3.103670e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 265 CD_GB_1_Protein_32 OD1_GB_1_Protein_35 1 0.000000e+00 4.425942e-06 ; 0.357959 -4.425942e-06 6.155332e-03 2.462880e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 240 266 CD_GB_1_Protein_32 ND2_GB_1_Protein_35 1 0.000000e+00 1.117835e-06 ; 0.319177 -1.117835e-06 3.454922e-02 7.362490e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 240 267 - CD_GB_1_Protein_32 N_GB_1_Protein_36 1 0.000000e+00 1.683096e-06 ; 0.330250 -1.683096e-06 1.875475e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 240 270 + CD_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 8.748195e-07 ; 0.312723 -8.748195e-07 0.000000e+00 7.142350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 240 269 CD_GB_1_Protein_32 CA_GB_1_Protein_36 1 0.000000e+00 1.568503e-04 ; 0.481900 -1.568503e-04 1.136114e-02 1.178442e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 240 271 CD_GB_1_Protein_32 CB_GB_1_Protein_36 1 2.127261e-03 1.181488e-05 ; 0.420825 9.575291e-02 3.382862e-02 1.474257e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 240 272 CD_GB_1_Protein_32 CG_GB_1_Protein_36 1 1.549691e-03 5.753973e-06 ; 0.393508 1.043428e-01 6.963876e-02 2.291245e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 273 CD_GB_1_Protein_32 OD1_GB_1_Protein_36 1 6.360893e-04 9.933711e-07 ; 0.340616 1.018274e-01 4.864346e-02 1.737765e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 240 274 CD_GB_1_Protein_32 OD2_GB_1_Protein_36 1 6.236760e-04 9.788103e-07 ; 0.340897 9.934811e-02 4.787983e-02 1.855032e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 240 275 + CD_GB_1_Protein_32 CG_GB_1_Protein_37 1 0.000000e+00 2.704645e-06 ; 0.343565 -2.704645e-06 0.000000e+00 6.263500e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 240 281 + CD_GB_1_Protein_32 ND2_GB_1_Protein_37 1 0.000000e+00 3.145639e-06 ; 0.347917 -3.145639e-06 0.000000e+00 2.319707e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 240 283 OE1_GB_1_Protein_32 OE1_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 241 OE1_GB_1_Protein_32 C_GB_1_Protein_32 1 0.000000e+00 2.037852e-07 ; 0.276969 -2.037852e-07 1.078384e-01 3.934693e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 243 OE1_GB_1_Protein_32 O_GB_1_Protein_32 1 0.000000e+00 7.898289e-07 ; 0.310071 -7.898289e-07 1.941272e-01 1.263471e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 244 OE1_GB_1_Protein_32 N_GB_1_Protein_33 1 0.000000e+00 3.183377e-07 ; 0.287458 -3.183377e-07 1.002858e-02 1.396604e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 241 245 OE1_GB_1_Protein_32 CA_GB_1_Protein_33 1 0.000000e+00 5.735518e-07 ; 0.301912 -5.735518e-07 1.226023e-02 1.031755e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 241 246 -OE1_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 9.552399e-07 ; 0.315023 -9.552399e-07 2.209950e-04 7.286075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 248 +OE1_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 8.769621e-07 ; 0.312787 -8.769621e-07 2.209950e-04 7.286075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 248 OE1_GB_1_Protein_32 CD1_GB_1_Protein_33 1 0.000000e+00 9.615705e-07 ; 0.315197 -9.615705e-07 1.184357e-03 4.141512e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 249 OE1_GB_1_Protein_32 CD2_GB_1_Protein_33 1 0.000000e+00 9.475654e-07 ; 0.314812 -9.475654e-07 1.282177e-03 3.936105e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 250 OE1_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.223115e-06 ; 0.321580 -1.223115e-06 2.420172e-03 7.395137e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 251 OE1_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 1.536236e-06 ; 0.327747 -1.536236e-06 2.805597e-03 6.429672e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 252 OE1_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.699594e-06 ; 0.330518 -1.699594e-06 1.248565e-03 6.592095e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 253 -OE1_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 4.961416e-07 ; 0.298287 -4.961416e-07 2.250700e-04 3.733222e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 241 254 -OE1_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 256 -OE1_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 261 +OE1_GB_1_Protein_32 OH_GB_1_Protein_33 1 0.000000e+00 4.626053e-07 ; 0.296552 -4.626053e-07 2.250700e-04 3.733222e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 241 254 +OE1_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 1.022178e-06 ; 0.316806 -1.022178e-06 0.000000e+00 2.811452e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 255 +OE1_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 5.546773e-06 ; 0.364757 -5.546773e-06 0.000000e+00 5.337156e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 256 +OE1_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 5.460559e-07 ; 0.300679 -5.460559e-07 0.000000e+00 1.319950e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 241 257 +OE1_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 4.883846e-06 ; 0.360908 -4.883846e-06 0.000000e+00 1.116140e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 241 258 +OE1_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 2.444298e-06 ; 0.340680 -2.444298e-06 0.000000e+00 1.757353e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 241 259 +OE1_GB_1_Protein_32 C_GB_1_Protein_34 1 0.000000e+00 9.230297e-07 ; 0.314124 -9.230297e-07 0.000000e+00 1.118232e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 260 +OE1_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 8.075803e-06 ; 0.376356 -8.075803e-06 0.000000e+00 1.975701e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 261 OE1_GB_1_Protein_32 CB_GB_1_Protein_35 1 5.105344e-04 8.277080e-07 ; 0.342748 7.872504e-02 3.289758e-02 2.502822e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 241 264 OE1_GB_1_Protein_32 CG_GB_1_Protein_35 1 0.000000e+00 3.676380e-06 ; 0.352467 -3.676380e-06 1.340998e-02 2.838955e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 265 OE1_GB_1_Protein_32 OD1_GB_1_Protein_35 1 0.000000e+00 3.095041e-06 ; 0.347447 -3.095041e-06 2.005991e-02 8.938587e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 266 OE1_GB_1_Protein_32 ND2_GB_1_Protein_35 1 0.000000e+00 2.759650e-07 ; 0.284056 -2.759650e-07 3.245197e-02 5.253707e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 241 267 -OE1_GB_1_Protein_32 C_GB_1_Protein_35 1 0.000000e+00 9.609839e-07 ; 0.315181 -9.609839e-07 1.315800e-04 3.456750e-05 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 241 268 -OE1_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 269 -OE1_GB_1_Protein_32 N_GB_1_Protein_36 1 0.000000e+00 5.236562e-07 ; 0.299631 -5.236562e-07 2.271425e-04 5.717250e-05 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 241 270 +OE1_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 3.657042e-06 ; 0.352312 -3.657042e-06 0.000000e+00 2.465437e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 269 OE1_GB_1_Protein_32 CB_GB_1_Protein_36 1 0.000000e+00 1.901995e-06 ; 0.333632 -1.901995e-06 8.552163e-03 1.017142e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 241 272 OE1_GB_1_Protein_32 OD1_GB_1_Protein_36 1 0.000000e+00 1.024119e-05 ; 0.383880 -1.024119e-05 2.228851e-02 6.429192e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 241 274 OE1_GB_1_Protein_32 OD2_GB_1_Protein_36 1 0.000000e+00 1.233166e-06 ; 0.321799 -1.233166e-06 1.956315e-02 6.613905e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 241 275 -OE1_GB_1_Protein_32 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 277 -OE1_GB_1_Protein_32 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 282 +OE1_GB_1_Protein_32 O_GB_1_Protein_36 1 0.000000e+00 3.304929e-06 ; 0.349352 -3.304929e-06 0.000000e+00 9.998450e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 277 +OE1_GB_1_Protein_32 OD1_GB_1_Protein_37 1 0.000000e+00 3.651126e-06 ; 0.352265 -3.651126e-06 0.000000e+00 2.428330e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 241 282 +OE1_GB_1_Protein_32 ND2_GB_1_Protein_37 1 0.000000e+00 9.916702e-07 ; 0.316007 -9.916702e-07 0.000000e+00 2.126135e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 241 283 OE1_GB_1_Protein_32 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 285 OE1_GB_1_Protein_32 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 289 OE1_GB_1_Protein_32 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 241 296 @@ -9252,30 +11936,44 @@ NE2_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.643923e-06 ; 0.3296 NE2_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 1.993553e-06 ; 0.334942 -1.993553e-06 5.187565e-03 7.455905e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 252 NE2_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.203775e-06 ; 0.321153 -1.203775e-06 6.899802e-03 6.676375e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 253 NE2_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 1.565934e-06 ; 0.328270 -1.565934e-06 5.173375e-04 1.323419e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 255 -NE2_GB_1_Protein_32 N_GB_1_Protein_35 1 0.000000e+00 1.781555e-06 ; 0.331818 -1.781555e-06 2.387900e-04 9.666225e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 242 262 +NE2_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 1.269575e-06 ; 0.322581 -1.269575e-06 0.000000e+00 2.462187e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 242 256 +NE2_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 1.943431e-06 ; 0.334232 -1.943431e-06 0.000000e+00 4.230065e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 242 257 +NE2_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 1.202888e-05 ; 0.389062 -1.202888e-05 0.000000e+00 3.046998e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 242 258 +NE2_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 7.721310e-06 ; 0.374951 -7.721310e-06 0.000000e+00 2.929848e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 242 259 +NE2_GB_1_Protein_32 C_GB_1_Protein_34 1 0.000000e+00 2.585191e-06 ; 0.342274 -2.585191e-06 0.000000e+00 5.945792e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 260 +NE2_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 1.915318e-06 ; 0.333826 -1.915318e-06 0.000000e+00 1.181164e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 242 261 +NE2_GB_1_Protein_32 N_GB_1_Protein_35 1 0.000000e+00 1.654044e-06 ; 0.329771 -1.654044e-06 2.387900e-04 9.666225e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 242 262 NE2_GB_1_Protein_32 CA_GB_1_Protein_35 1 0.000000e+00 3.774018e-05 ; 0.427957 -3.774018e-05 6.353640e-02 9.190890e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 242 263 NE2_GB_1_Protein_32 CB_GB_1_Protein_35 1 6.737190e-04 1.386537e-06 ; 0.356650 8.184008e-02 1.024362e-01 7.038057e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 242 264 NE2_GB_1_Protein_32 CG_GB_1_Protein_35 1 0.000000e+00 3.269811e-06 ; 0.349041 -3.269811e-06 3.017291e-02 6.058097e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 265 NE2_GB_1_Protein_32 OD1_GB_1_Protein_35 1 0.000000e+00 1.951861e-07 ; 0.275976 -1.951861e-07 1.421466e-02 4.988677e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 242 266 NE2_GB_1_Protein_32 ND2_GB_1_Protein_35 1 0.000000e+00 2.942050e-06 ; 0.345983 -2.942050e-06 3.821427e-02 9.767412e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 242 267 NE2_GB_1_Protein_32 C_GB_1_Protein_35 1 1.984289e-03 9.736818e-06 ; 0.412226 1.010958e-01 2.516562e-02 9.208125e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 268 +NE2_GB_1_Protein_32 O_GB_1_Protein_35 1 0.000000e+00 9.344792e-07 ; 0.314447 -9.344792e-07 0.000000e+00 1.248892e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 242 269 NE2_GB_1_Protein_32 N_GB_1_Protein_36 1 1.492743e-03 4.180075e-06 ; 0.375434 1.332680e-01 5.595569e-02 7.145275e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 242 270 NE2_GB_1_Protein_32 CA_GB_1_Protein_36 1 2.656557e-03 1.674163e-05 ; 0.429780 1.053854e-01 1.076621e-01 3.423477e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 242 271 NE2_GB_1_Protein_32 CB_GB_1_Protein_36 1 9.817862e-04 2.350556e-06 ; 0.365757 1.025187e-01 1.193809e-01 4.169432e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 242 272 NE2_GB_1_Protein_32 CG_GB_1_Protein_36 1 2.438624e-04 1.736519e-07 ; 0.298829 8.561503e-02 9.885502e-02 6.002795e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 273 NE2_GB_1_Protein_32 OD1_GB_1_Protein_36 1 9.693000e-05 2.682332e-08 ; 0.255275 8.756770e-02 7.688652e-02 4.379820e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 242 274 NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.256320 8.555444e-02 7.448758e-02 4.532102e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 242 275 +NE2_GB_1_Protein_32 CA_GB_1_Protein_37 1 0.000000e+00 1.419509e-05 ; 0.394468 -1.419509e-05 0.000000e+00 9.009450e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 242 279 +NE2_GB_1_Protein_32 CB_GB_1_Protein_37 1 0.000000e+00 7.169419e-06 ; 0.372641 -7.169419e-06 0.000000e+00 1.266895e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 242 280 +NE2_GB_1_Protein_32 CG_GB_1_Protein_37 1 0.000000e+00 2.898745e-06 ; 0.345555 -2.898745e-06 0.000000e+00 1.116850e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 281 +NE2_GB_1_Protein_32 OD1_GB_1_Protein_37 1 0.000000e+00 9.315305e-07 ; 0.314364 -9.315305e-07 0.000000e+00 1.215098e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 242 282 +NE2_GB_1_Protein_32 ND2_GB_1_Protein_37 1 0.000000e+00 3.082090e-06 ; 0.347326 -3.082090e-06 0.000000e+00 1.930055e-03 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 242 283 +NE2_GB_1_Protein_32 CH2_GB_1_Protein_43 1 0.000000e+00 2.688980e-06 ; 0.343399 -2.688980e-06 0.000000e+00 6.001975e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 242 329 C_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 1.633608e-05 ; 0.399113 -1.633608e-05 5.390056e-01 9.395194e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 248 C_GB_1_Protein_32 CD1_GB_1_Protein_33 1 0.000000e+00 6.498889e-06 ; 0.369604 -6.498889e-06 4.072032e-02 5.050783e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 249 C_GB_1_Protein_32 CD2_GB_1_Protein_33 1 0.000000e+00 3.270225e-06 ; 0.349045 -3.270225e-06 3.254192e-02 4.943894e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 250 C_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.617297e-05 ; 0.398779 -1.617297e-05 5.002228e-03 9.286555e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 251 C_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 1.381349e-06 ; 0.324857 -1.381349e-06 4.130227e-03 9.404034e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 252 - C_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.331942e-06 ; 0.323872 -1.331942e-06 4.058225e-04 1.039548e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 253 + C_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 1.291353e-06 ; 0.323038 -1.291353e-06 4.058225e-04 1.039548e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 253 C_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 6.089212e-06 ; 0.367604 -6.089212e-06 9.985585e-01 8.911143e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 243 256 C_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 1.024379e-06 ; 0.316863 -1.024379e-06 1.000000e+00 9.553211e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 243 257 C_GB_1_Protein_32 CA_GB_1_Protein_34 1 0.000000e+00 5.084127e-06 ; 0.362119 -5.084127e-06 9.996557e-01 7.811592e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 243 258 C_GB_1_Protein_32 CB_GB_1_Protein_34 1 0.000000e+00 9.803033e-06 ; 0.382484 -9.803033e-06 2.612021e-01 1.714408e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 243 259 C_GB_1_Protein_32 C_GB_1_Protein_34 1 2.089553e-03 1.011545e-05 ; 0.411297 1.079100e-01 8.276724e-01 2.423191e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 260 + C_GB_1_Protein_32 O_GB_1_Protein_34 1 0.000000e+00 5.997819e-07 ; 0.303040 -5.997819e-07 0.000000e+00 2.301403e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 243 261 C_GB_1_Protein_32 N_GB_1_Protein_35 1 1.147386e-03 1.847250e-06 ; 0.342349 1.781696e-01 9.556548e-01 2.807990e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 243 262 C_GB_1_Protein_32 CA_GB_1_Protein_35 1 3.292387e-03 1.562910e-05 ; 0.409956 1.733915e-01 9.652338e-01 3.316097e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 243 263 C_GB_1_Protein_32 CB_GB_1_Protein_35 1 2.329828e-03 7.815250e-06 ; 0.386904 1.736381e-01 9.129063e-01 3.111120e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 243 264 @@ -9289,18 +11987,15 @@ NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.2563 C_GB_1_Protein_32 CG_GB_1_Protein_36 1 2.639777e-03 8.686737e-06 ; 0.385669 2.005477e-01 3.238996e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 273 C_GB_1_Protein_32 OD1_GB_1_Protein_36 1 1.013795e-03 1.574107e-06 ; 0.340289 1.632323e-01 9.552866e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 243 274 C_GB_1_Protein_32 OD2_GB_1_Protein_36 1 7.750701e-04 9.021170e-07 ; 0.324330 1.664789e-01 1.062356e-01 2.000150e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 243 275 - C_GB_1_Protein_32 N_GB_1_Protein_37 1 0.000000e+00 1.883516e-06 ; 0.333360 -1.883516e-06 6.750250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 243 278 - C_GB_1_Protein_32 CA_GB_1_Protein_37 1 0.000000e+00 1.825742e-05 ; 0.402828 -1.825742e-05 2.131000e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 243 279 - C_GB_1_Protein_32 CB_GB_1_Protein_37 1 0.000000e+00 8.253243e-06 ; 0.377038 -8.253243e-06 4.452250e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 243 280 - C_GB_1_Protein_32 CG_GB_1_Protein_37 1 0.000000e+00 2.848401e-06 ; 0.345051 -2.848401e-06 2.184900e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 243 281 C_GB_1_Protein_32 ND2_GB_1_Protein_37 1 9.714269e-04 2.991247e-06 ; 0.381423 7.886928e-02 6.043397e-03 0.000000e+00 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 243 283 O_GB_1_Protein_32 O_GB_1_Protein_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 244 O_GB_1_Protein_32 CB_GB_1_Protein_33 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999383e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 244 247 O_GB_1_Protein_32 CG_GB_1_Protein_33 1 0.000000e+00 1.277245e-05 ; 0.391011 -1.277245e-05 7.104335e-03 3.594675e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 248 O_GB_1_Protein_32 CD1_GB_1_Protein_33 1 0.000000e+00 7.485662e-06 ; 0.373984 -7.485662e-06 9.098907e-03 2.034543e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 249 O_GB_1_Protein_32 CD2_GB_1_Protein_33 1 0.000000e+00 4.864007e-06 ; 0.360786 -4.864007e-06 5.571952e-03 1.928287e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 250 - O_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.244855e-06 ; 0.322052 -1.244855e-06 2.027575e-04 3.166413e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 251 - O_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 7.779710e-07 ; 0.309680 -7.779710e-07 3.805925e-04 3.340262e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 252 + O_GB_1_Protein_32 CE1_GB_1_Protein_33 1 0.000000e+00 1.157315e-06 ; 0.320101 -1.157315e-06 2.027575e-04 3.166413e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 251 + O_GB_1_Protein_32 CE2_GB_1_Protein_33 1 0.000000e+00 7.581518e-07 ; 0.309015 -7.581518e-07 3.805925e-04 3.340262e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 252 + O_GB_1_Protein_32 CZ_GB_1_Protein_33 1 0.000000e+00 5.609503e-07 ; 0.301354 -5.609503e-07 0.000000e+00 9.854552e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 253 O_GB_1_Protein_32 C_GB_1_Protein_33 1 0.000000e+00 6.495010e-07 ; 0.305057 -6.495010e-07 1.000000e+00 9.790312e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 255 O_GB_1_Protein_32 O_GB_1_Protein_33 1 0.000000e+00 4.166108e-06 ; 0.356159 -4.166108e-06 9.999724e-01 8.583021e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 244 256 O_GB_1_Protein_32 N_GB_1_Protein_34 1 0.000000e+00 1.896794e-06 ; 0.333556 -1.896794e-06 9.647087e-01 6.218288e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 244 257 @@ -9322,8 +12017,7 @@ NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.2563 O_GB_1_Protein_32 CG_GB_1_Protein_36 1 5.423444e-04 3.464954e-07 ; 0.293475 2.122232e-01 5.471848e-01 5.276000e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 244 273 O_GB_1_Protein_32 OD1_GB_1_Protein_36 1 3.630596e-04 2.129526e-07 ; 0.289324 1.547436e-01 4.449028e-01 2.813568e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 244 274 O_GB_1_Protein_32 OD2_GB_1_Protein_36 1 3.993305e-04 2.348859e-07 ; 0.289459 1.697259e-01 4.454295e-01 1.725297e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 244 275 - O_GB_1_Protein_32 O_GB_1_Protein_36 1 0.000000e+00 3.027597e-06 ; 0.346810 -3.027597e-06 4.263625e-04 2.191775e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 244 277 - O_GB_1_Protein_32 CA_GB_1_Protein_37 1 0.000000e+00 4.219233e-06 ; 0.356536 -4.219233e-06 4.051750e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 244 279 + O_GB_1_Protein_32 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 277 O_GB_1_Protein_32 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 282 O_GB_1_Protein_32 ND2_GB_1_Protein_37 1 1.609102e-04 7.182675e-08 ; 0.276450 9.011995e-02 8.732940e-03 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 244 283 O_GB_1_Protein_32 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 285 @@ -9361,14 +12055,16 @@ NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.2563 N_GB_1_Protein_33 CD2_GB_1_Protein_33 1 0.000000e+00 6.183772e-06 ; 0.368076 -6.183772e-06 6.720531e-01 8.333414e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 250 N_GB_1_Protein_33 CE1_GB_1_Protein_33 1 0.000000e+00 5.523308e-06 ; 0.364628 -5.523308e-06 2.975781e-02 2.526305e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 251 N_GB_1_Protein_33 CE2_GB_1_Protein_33 1 0.000000e+00 6.074701e-06 ; 0.367531 -6.074701e-06 2.371008e-02 2.486029e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 252 - N_GB_1_Protein_33 CZ_GB_1_Protein_33 1 0.000000e+00 9.482731e-07 ; 0.314831 -9.482731e-07 3.249900e-04 2.228345e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 253 + N_GB_1_Protein_33 CZ_GB_1_Protein_33 1 0.000000e+00 8.811517e-07 ; 0.312911 -8.811517e-07 3.249900e-04 2.228345e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 253 N_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 3.488379e-06 ; 0.350929 -3.488379e-06 1.000000e+00 9.999618e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 245 258 N_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 3.829314e-06 ; 0.353666 -3.829314e-06 5.594285e-01 1.929962e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 245 259 N_GB_1_Protein_33 C_GB_1_Protein_34 1 1.415029e-03 6.896437e-06 ; 0.411759 7.258483e-02 4.353768e-01 4.049372e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 245 260 + N_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 3.216434e-07 ; 0.287705 -3.216434e-07 0.000000e+00 2.206571e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 245 261 N_GB_1_Protein_33 N_GB_1_Protein_35 1 1.804620e-03 5.387094e-06 ; 0.379456 1.511322e-01 7.246318e-01 5.157400e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 245 262 N_GB_1_Protein_33 CA_GB_1_Protein_35 1 6.302071e-03 6.416161e-05 ; 0.465549 1.547502e-01 5.329584e-01 3.369705e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 245 263 N_GB_1_Protein_33 CB_GB_1_Protein_35 1 3.705775e-03 2.854932e-05 ; 0.444412 1.202548e-01 5.083535e-02 9.937275e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 245 264 - N_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 6.506013e-07 ; 0.305100 -6.506013e-07 6.466500e-05 9.958100e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 245 266 + N_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 5.284678e-07 ; 0.299860 -5.284678e-07 6.466500e-05 9.958100e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 245 266 + N_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 1.743477e-06 ; 0.331221 -1.743477e-06 0.000000e+00 1.525397e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 245 267 N_GB_1_Protein_33 N_GB_1_Protein_36 1 2.044047e-03 7.826984e-06 ; 0.395534 1.334527e-01 3.605350e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 245 270 N_GB_1_Protein_33 CA_GB_1_Protein_36 1 7.810525e-03 8.621818e-05 ; 0.471867 1.768893e-01 1.493515e-01 4.281000e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 245 271 N_GB_1_Protein_33 CB_GB_1_Protein_36 1 5.005090e-03 2.874993e-05 ; 0.423192 2.178347e-01 5.702552e-01 3.922775e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 245 272 @@ -9384,9 +12080,11 @@ NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.2563 CA_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 4.385902e-06 ; 0.357688 -4.385902e-06 9.997816e-01 3.676657e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 246 262 CA_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 2.801002e-05 ; 0.417455 -2.801002e-05 9.976762e-01 3.505216e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 246 263 CA_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 4.696761e-05 ; 0.435829 -4.696761e-05 5.852045e-01 1.009729e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 246 264 - CA_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 9.731195e-06 ; 0.382250 -9.731195e-06 2.759400e-04 3.216565e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 265 + CA_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 8.872604e-06 ; 0.379319 -8.872604e-06 2.759400e-04 3.216565e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 265 CA_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 3.247541e-06 ; 0.348843 -3.247541e-06 4.598300e-04 3.104181e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 246 266 + CA_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 1.349044e-05 ; 0.392798 -1.349044e-05 0.000000e+00 4.903761e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 246 267 CA_GB_1_Protein_33 C_GB_1_Protein_35 1 5.334910e-03 6.991599e-05 ; 0.485559 1.017695e-01 6.098754e-01 2.182882e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 268 + CA_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 2.941678e-06 ; 0.345979 -2.941678e-06 0.000000e+00 2.780609e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 246 269 CA_GB_1_Protein_33 N_GB_1_Protein_36 1 3.210371e-03 1.433634e-05 ; 0.405802 1.797265e-01 9.808452e-01 2.738865e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 246 270 CA_GB_1_Protein_33 CA_GB_1_Protein_36 1 4.966963e-03 4.607973e-05 ; 0.458391 1.338480e-01 9.962025e-01 1.248190e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 246 271 CA_GB_1_Protein_33 CB_GB_1_Protein_36 1 1.933304e-03 6.642515e-06 ; 0.388453 1.406720e-01 9.957323e-01 9.979332e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 246 272 @@ -9394,39 +12092,59 @@ NE2_GB_1_Protein_32 OD2_GB_1_Protein_36 1 9.705151e-05 2.752340e-08 ; 0.2563 CA_GB_1_Protein_33 OD1_GB_1_Protein_36 1 9.521145e-04 2.357632e-06 ; 0.367816 9.612632e-02 1.039424e-01 4.474817e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 246 274 CA_GB_1_Protein_33 OD2_GB_1_Protein_36 1 1.114565e-03 2.737507e-06 ; 0.367318 1.134476e-01 1.230260e-01 3.004920e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 246 275 CA_GB_1_Protein_33 C_GB_1_Protein_36 1 1.105126e-02 1.546292e-04 ; 0.490885 1.974569e-01 2.927444e-01 3.463550e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 276 + CA_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 4.676901e-06 ; 0.359608 -4.676901e-06 0.000000e+00 1.205947e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 246 277 CA_GB_1_Protein_33 N_GB_1_Protein_37 1 8.411304e-03 8.112558e-05 ; 0.461370 2.180263e-01 5.738416e-01 4.072000e-05 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 246 278 CA_GB_1_Protein_33 CA_GB_1_Protein_37 1 2.585811e-02 7.434311e-04 ; 0.553487 2.248500e-01 7.174014e-01 2.000575e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 246 279 CA_GB_1_Protein_33 CB_GB_1_Protein_37 1 1.685719e-02 3.137429e-04 ; 0.514792 2.264314e-01 7.555015e-01 4.465925e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 246 280 CA_GB_1_Protein_33 CG_GB_1_Protein_37 1 1.084508e-02 1.388960e-04 ; 0.483700 2.116975e-01 4.665047e-01 3.669800e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 281 CA_GB_1_Protein_33 OD1_GB_1_Protein_37 1 6.743707e-04 1.612077e-06 ; 0.365663 7.052638e-02 4.599632e-03 2.370425e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 246 282 CA_GB_1_Protein_33 ND2_GB_1_Protein_37 1 3.125892e-03 1.160653e-05 ; 0.393509 2.104677e-01 9.846711e-01 1.005560e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 246 283 - CA_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.252056e-05 ; 0.432232 -4.252056e-05 1.362500e-06 5.980275e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 246 294 - CA_GB_1_Protein_33 CH2_GB_1_Protein_43 1 0.000000e+00 1.689832e-05 ; 0.400240 -1.689832e-05 4.746000e-05 1.389675e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 246 329 + CA_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 2.456405e-05 ; 0.412913 -2.456405e-05 1.362500e-06 5.980275e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 246 294 CB_GB_1_Protein_33 CZ_GB_1_Protein_33 1 0.000000e+00 6.625021e-06 ; 0.370196 -6.625021e-06 9.999901e-01 1.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 253 CB_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 2.191242e-05 ; 0.409001 -2.191242e-05 1.000000e+00 9.999922e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 247 258 CB_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 1.386781e-05 ; 0.393702 -1.386781e-05 9.304560e-01 3.429432e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 247 259 CB_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 5.084087e-05 ; 0.438717 -5.084087e-05 5.020975e-02 5.333200e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 260 + CB_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 2.218066e-06 ; 0.337933 -2.218066e-06 0.000000e+00 2.514232e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 247 261 + CB_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 3.772580e-06 ; 0.353226 -3.772580e-06 0.000000e+00 9.649862e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 247 262 + CB_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 2.998513e-05 ; 0.419832 -2.998513e-05 0.000000e+00 1.113177e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 247 263 + CB_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 1.361015e-05 ; 0.393087 -1.361015e-05 0.000000e+00 6.257662e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 247 264 + CB_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 5.301504e-06 ; 0.363385 -5.301504e-06 0.000000e+00 2.674209e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 265 + CB_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 2.974403e-06 ; 0.346298 -2.974403e-06 0.000000e+00 2.584405e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 247 266 + CB_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 1.106927e-05 ; 0.386376 -1.106927e-05 0.000000e+00 3.525505e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 247 267 + CB_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 5.113233e-06 ; 0.362291 -5.113233e-06 0.000000e+00 2.325628e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 268 + CB_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 5.711225e-06 ; 0.365646 -5.711225e-06 0.000000e+00 3.110072e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 247 269 + CB_GB_1_Protein_33 N_GB_1_Protein_36 1 0.000000e+00 4.617274e-06 ; 0.359224 -4.617274e-06 0.000000e+00 3.277290e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 247 270 CB_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.503266e-04 ; 0.480197 -1.503266e-04 3.507835e-02 1.482154e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 247 271 CB_GB_1_Protein_33 CB_GB_1_Protein_36 1 5.653573e-03 7.229176e-05 ; 0.483572 1.105343e-01 3.563427e-01 9.574220e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 247 272 CB_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 2.356279e-06 ; 0.339640 -2.356279e-06 3.482667e-03 9.015867e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 273 CB_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 1.672952e-06 ; 0.330083 -1.672952e-06 2.206395e-03 6.413790e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 247 274 CB_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 1.451279e-06 ; 0.326196 -1.451279e-06 3.615230e-03 5.280702e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 247 275 - CB_GB_1_Protein_33 CA_GB_1_Protein_37 1 0.000000e+00 3.759975e-05 ; 0.427824 -3.759975e-05 1.130125e-04 2.848350e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 247 279 + CB_GB_1_Protein_33 C_GB_1_Protein_36 1 0.000000e+00 7.018422e-06 ; 0.371980 -7.018422e-06 0.000000e+00 1.050440e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 276 + CB_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 2.349971e-06 ; 0.339564 -2.349971e-06 0.000000e+00 1.638265e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 247 277 CB_GB_1_Protein_33 CG_GB_1_Protein_37 1 0.000000e+00 6.085499e-05 ; 0.445340 -6.085499e-05 6.257112e-03 6.936475e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 281 CB_GB_1_Protein_33 ND2_GB_1_Protein_37 1 3.847727e-03 2.179297e-05 ; 0.422200 1.698369e-01 9.034890e-01 3.486827e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 247 283 - CB_GB_1_Protein_33 CZ2_GB_1_Protein_43 1 0.000000e+00 7.574529e-06 ; 0.374352 -7.574529e-06 1.014900e-04 2.001075e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 327 - CB_GB_1_Protein_33 CH2_GB_1_Protein_43 1 0.000000e+00 7.060003e-06 ; 0.372163 -7.060003e-06 1.895400e-04 2.001100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 247 329 + CB_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 1.567189e-05 ; 0.397735 -1.567189e-05 0.000000e+00 5.139175e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 247 287 CG_GB_1_Protein_33 OH_GB_1_Protein_33 1 0.000000e+00 1.509799e-06 ; 0.327273 -1.509799e-06 1.000000e+00 9.999890e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 248 254 CG_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 1.767502e-06 ; 0.331599 -1.767502e-06 9.685010e-01 7.167882e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 248 256 CG_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 4.799297e-06 ; 0.360383 -4.799297e-06 9.902496e-01 8.103627e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 248 257 CG_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 1.894373e-05 ; 0.404069 -1.894373e-05 9.432141e-01 4.722218e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 248 258 CG_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 2.603507e-05 ; 0.414919 -2.603507e-05 4.771080e-03 3.360756e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 248 259 - CG_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.598790e-05 ; 0.398397 -1.598790e-05 2.636150e-04 1.486607e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 248 271 + CG_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 2.198162e-06 ; 0.337680 -2.198162e-06 0.000000e+00 1.081698e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 260 + CG_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 1.111063e-06 ; 0.319015 -1.111063e-06 0.000000e+00 1.113875e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 248 261 + CG_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 6.733587e-07 ; 0.305976 -6.733587e-07 0.000000e+00 5.509345e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 248 262 + CG_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 6.989695e-06 ; 0.371853 -6.989695e-06 0.000000e+00 1.180315e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 248 263 + CG_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 4.028949e-06 ; 0.355167 -4.028949e-06 0.000000e+00 8.490917e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 248 264 + CG_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 3.345098e-06 ; 0.349704 -3.345098e-06 0.000000e+00 4.167578e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 265 + CG_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 6.109970e-07 ; 0.303508 -6.109970e-07 0.000000e+00 7.585977e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 248 266 + CG_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 2.314171e-06 ; 0.339130 -2.314171e-06 0.000000e+00 1.194562e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 248 267 + CG_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 2.809339e-06 ; 0.344654 -2.809339e-06 0.000000e+00 8.538150e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 268 + CG_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 1.057755e-06 ; 0.317711 -1.057755e-06 0.000000e+00 3.913820e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 248 269 + CG_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.505175e-05 ; 0.396399 -1.505175e-05 2.636150e-04 1.486607e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 248 271 CG_GB_1_Protein_33 CB_GB_1_Protein_36 1 3.046027e-03 2.666598e-05 ; 0.453981 8.698611e-02 4.659706e-02 2.705387e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 248 272 - CG_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 5.013155e-06 ; 0.361695 -5.013155e-06 7.900000e-07 1.001577e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 273 - CG_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 8.942130e-07 ; 0.313295 -8.942130e-07 8.461500e-05 1.119400e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 248 274 - CG_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 7.913655e-07 ; 0.310121 -7.913655e-07 2.399600e-04 9.740750e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 248 275 - CG_GB_1_Protein_33 CA_GB_1_Protein_37 1 0.000000e+00 2.629130e-05 ; 0.415258 -2.629130e-05 1.875000e-07 1.998775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 248 279 + CG_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 2.863280e-06 ; 0.345201 -2.863280e-06 7.900000e-07 1.001577e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 273 + CG_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 7.472735e-07 ; 0.308643 -7.472735e-07 8.461500e-05 1.119400e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 248 274 + CG_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 7.351678e-07 ; 0.308223 -7.351678e-07 2.399600e-04 9.740750e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 248 275 + CG_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 8.826618e-07 ; 0.312956 -8.826618e-07 0.000000e+00 7.682650e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 248 277 CG_GB_1_Protein_33 CB_GB_1_Protein_37 1 4.997152e-03 5.005748e-05 ; 0.464292 1.247143e-01 2.708744e-02 2.436100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 248 280 CG_GB_1_Protein_33 CG_GB_1_Protein_37 1 4.249509e-03 2.514682e-05 ; 0.425295 1.795289e-01 1.628244e-01 1.340875e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 248 281 CG_GB_1_Protein_33 ND2_GB_1_Protein_37 1 1.138915e-03 1.761225e-06 ; 0.340059 1.841230e-01 9.193299e-01 2.223127e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 248 283 @@ -9435,92 +12153,202 @@ CD1_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 2.790379e-06 ; 0.3444 CD1_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 7.339470e-06 ; 0.373369 -7.339470e-06 3.973721e-01 3.619163e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 249 257 CD1_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 1.455133e-05 ; 0.395283 -1.455133e-05 3.837049e-01 2.882282e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 249 258 CD1_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 2.348409e-05 ; 0.411369 -2.348409e-05 3.529706e-02 4.290437e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 249 259 +CD1_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 2.666752e-06 ; 0.343161 -2.666752e-06 0.000000e+00 1.035719e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 260 +CD1_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 2.451026e-06 ; 0.340758 -2.451026e-06 0.000000e+00 1.103407e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 249 261 +CD1_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 9.845834e-07 ; 0.315819 -9.845834e-07 0.000000e+00 1.513909e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 249 262 +CD1_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 1.041020e-05 ; 0.384404 -1.041020e-05 0.000000e+00 3.826734e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 249 263 +CD1_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 8.321254e-06 ; 0.377296 -8.321254e-06 0.000000e+00 1.951962e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 249 264 +CD1_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 1.939851e-06 ; 0.334180 -1.939851e-06 0.000000e+00 1.479809e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 265 +CD1_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.101712e-06 ; 0.318791 -1.101712e-06 0.000000e+00 1.698507e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 249 266 +CD1_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 4.618242e-06 ; 0.359230 -4.618242e-06 0.000000e+00 2.120508e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 249 267 +CD1_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 3.245418e-06 ; 0.348824 -3.245418e-06 0.000000e+00 3.102997e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 268 +CD1_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 1.941634e-06 ; 0.334206 -1.941634e-06 0.000000e+00 7.095787e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 249 269 +CD1_GB_1_Protein_33 N_GB_1_Protein_36 1 0.000000e+00 1.510369e-06 ; 0.327283 -1.510369e-06 0.000000e+00 4.628225e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 249 270 CD1_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.870253e-04 ; 0.489018 -1.870253e-04 4.702612e-03 4.419515e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 249 271 CD1_GB_1_Protein_33 CB_GB_1_Protein_36 1 2.312087e-03 1.405342e-05 ; 0.427198 9.509690e-02 9.236588e-02 4.112660e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 249 272 CD1_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 2.633673e-05 ; 0.415317 -2.633673e-05 7.933940e-03 4.200372e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 273 CD1_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 3.916585e-06 ; 0.354331 -3.916585e-06 5.071685e-03 3.229695e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 249 274 CD1_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 4.227870e-06 ; 0.356596 -4.227870e-06 5.279387e-03 3.591775e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 249 275 +CD1_GB_1_Protein_33 C_GB_1_Protein_36 1 0.000000e+00 2.671371e-06 ; 0.343211 -2.671371e-06 0.000000e+00 5.676175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 276 +CD1_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 8.869949e-07 ; 0.313083 -8.869949e-07 0.000000e+00 7.998525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 249 277 CD1_GB_1_Protein_33 CB_GB_1_Protein_37 1 4.469618e-03 3.450278e-05 ; 0.444560 1.447527e-01 1.251208e-01 1.097235e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 249 280 CD1_GB_1_Protein_33 CG_GB_1_Protein_37 1 3.057632e-03 1.273849e-05 ; 0.401133 1.834816e-01 3.233547e-01 7.985225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 249 281 CD1_GB_1_Protein_33 OD1_GB_1_Protein_37 1 4.813685e-04 7.802643e-07 ; 0.342737 7.424267e-02 6.342917e-03 5.587950e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 249 282 CD1_GB_1_Protein_33 ND2_GB_1_Protein_37 1 6.911186e-04 6.774742e-07 ; 0.315179 1.762594e-01 8.845647e-01 2.766742e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 249 283 -CD1_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 1.736436e-05 ; 0.401148 -1.736436e-05 3.606500e-05 4.001350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 249 292 -CD1_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 5.427392e-06 ; 0.364096 -5.427392e-06 2.275150e-04 7.120925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 249 294 +CD1_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 6.632539e-06 ; 0.370231 -6.632539e-06 0.000000e+00 6.575350e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 249 287 +CD1_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.997892e-06 ; 0.361603 -4.997892e-06 2.275150e-04 7.120925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 249 294 +CD1_GB_1_Protein_33 OD2_GB_1_Protein_40 1 0.000000e+00 6.920280e-07 ; 0.306674 -6.920280e-07 0.000000e+00 5.934400e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 249 302 CD2_GB_1_Protein_33 C_GB_1_Protein_33 1 0.000000e+00 2.052588e-06 ; 0.335757 -2.052588e-06 9.883486e-01 8.960958e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 255 CD2_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 2.616147e-06 ; 0.342614 -2.616147e-06 9.078793e-01 2.866132e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 256 CD2_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 6.811354e-06 ; 0.371053 -6.811354e-06 6.102167e-01 3.609073e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 250 257 CD2_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 1.492899e-05 ; 0.396128 -1.492899e-05 6.028972e-01 2.900908e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 250 258 CD2_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 1.639193e-05 ; 0.399226 -1.639193e-05 5.152440e-02 3.812284e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 250 259 +CD2_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 2.742818e-06 ; 0.343967 -2.742818e-06 0.000000e+00 1.011377e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 260 +CD2_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 2.843859e-06 ; 0.345005 -2.843859e-06 0.000000e+00 1.103044e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 261 +CD2_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 1.187671e-06 ; 0.320793 -1.187671e-06 0.000000e+00 1.473419e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 250 262 +CD2_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 1.034976e-05 ; 0.384218 -1.034976e-05 0.000000e+00 3.344144e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 250 263 +CD2_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 5.300359e-06 ; 0.363378 -5.300359e-06 0.000000e+00 2.087694e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 250 264 +CD2_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 1.865841e-06 ; 0.333099 -1.865841e-06 0.000000e+00 1.352154e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 265 +CD2_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.059411e-06 ; 0.317752 -1.059411e-06 0.000000e+00 1.440498e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 266 +CD2_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 3.866185e-06 ; 0.353949 -3.866185e-06 0.000000e+00 1.917294e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 250 267 +CD2_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 3.225124e-06 ; 0.348641 -3.225124e-06 0.000000e+00 2.922142e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 268 +CD2_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 2.814821e-06 ; 0.344710 -2.814821e-06 0.000000e+00 5.225917e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 269 CD2_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.369320e-05 ; 0.393286 -1.369320e-05 2.412977e-03 3.520842e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 250 271 CD2_GB_1_Protein_33 CB_GB_1_Protein_36 1 1.628283e-03 8.025204e-06 ; 0.412529 8.259313e-02 5.812616e-02 3.896455e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 250 272 CD2_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 6.701214e-07 ; 0.305853 -6.701214e-07 2.642555e-03 2.664502e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 250 274 -CD2_GB_1_Protein_33 N_GB_1_Protein_37 1 0.000000e+00 2.344125e-06 ; 0.339494 -2.344125e-06 6.447500e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 250 278 CD2_GB_1_Protein_33 CB_GB_1_Protein_37 1 5.407721e-03 4.026541e-05 ; 0.441896 1.815668e-01 2.093555e-01 5.504300e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 250 280 CD2_GB_1_Protein_33 CG_GB_1_Protein_37 1 2.813652e-03 1.057412e-05 ; 0.394302 1.871702e-01 4.221446e-01 9.239550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 281 CD2_GB_1_Protein_33 OD1_GB_1_Protein_37 1 6.369352e-04 9.874090e-07 ; 0.340199 1.027149e-01 1.318690e-02 3.982500e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 282 CD2_GB_1_Protein_33 ND2_GB_1_Protein_37 1 6.563531e-04 6.293928e-07 ; 0.314025 1.711170e-01 8.880222e-01 3.286545e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 250 283 -CD2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.779306e-06 ; 0.360258 -4.779306e-06 4.196750e-04 3.860425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 250 294 -CD2_GB_1_Protein_33 CZ2_GB_1_Protein_43 1 0.000000e+00 2.966416e-06 ; 0.346220 -2.966416e-06 1.540875e-04 1.935000e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 327 -CD2_GB_1_Protein_33 CH2_GB_1_Protein_43 1 0.000000e+00 2.910832e-06 ; 0.345675 -2.910832e-06 1.816350e-04 1.630200e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 329 +CD2_GB_1_Protein_33 O_GB_1_Protein_37 1 0.000000e+00 8.557798e-07 ; 0.312150 -8.557798e-07 0.000000e+00 5.983450e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 250 285 +CD2_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 6.663856e-06 ; 0.370377 -6.663856e-06 0.000000e+00 6.830150e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 250 287 +CD2_GB_1_Protein_33 CB_GB_1_Protein_40 1 0.000000e+00 6.381510e-06 ; 0.369043 -6.381510e-06 0.000000e+00 4.848050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 250 299 +CD2_GB_1_Protein_33 CG_GB_1_Protein_40 1 0.000000e+00 2.609808e-06 ; 0.342545 -2.609808e-06 0.000000e+00 4.730850e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 250 300 CE1_GB_1_Protein_33 C_GB_1_Protein_33 1 0.000000e+00 3.129257e-06 ; 0.347766 -3.129257e-06 5.742359e-01 2.242665e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 255 CE1_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 2.057882e-06 ; 0.335829 -2.057882e-06 2.975147e-01 7.309513e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 256 CE1_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 1.009811e-05 ; 0.383431 -1.009811e-05 1.184736e-02 9.353946e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 251 257 CE1_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 2.541496e-05 ; 0.414086 -2.541496e-05 9.798513e-02 1.201192e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 251 258 CE1_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 3.051448e-06 ; 0.347037 -3.051448e-06 7.242750e-04 1.857119e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 251 259 -CE1_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.114197e-05 ; 0.386587 -1.114197e-05 8.111750e-05 4.665322e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 251 271 +CE1_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 2.084477e-06 ; 0.336189 -2.084477e-06 0.000000e+00 4.892099e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 260 +CE1_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 1.876074e-06 ; 0.333251 -1.876074e-06 0.000000e+00 8.177553e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 261 +CE1_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 9.451526e-07 ; 0.314745 -9.451526e-07 0.000000e+00 5.951992e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 251 262 +CE1_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 1.425250e-05 ; 0.394600 -1.425250e-05 0.000000e+00 3.155951e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 251 263 +CE1_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 1.367063e-05 ; 0.393232 -1.367063e-05 0.000000e+00 1.919693e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 251 264 +CE1_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 3.334386e-06 ; 0.349611 -3.334386e-06 0.000000e+00 1.592786e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 265 +CE1_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 3.861697e-06 ; 0.353914 -3.861697e-06 0.000000e+00 1.413409e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 266 +CE1_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 9.413057e-06 ; 0.381192 -9.413057e-06 0.000000e+00 2.130911e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 251 267 +CE1_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 3.286046e-06 ; 0.349185 -3.286046e-06 0.000000e+00 3.499400e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 268 +CE1_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 1.158726e-06 ; 0.320134 -1.158726e-06 0.000000e+00 6.331967e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 269 +CE1_GB_1_Protein_33 N_GB_1_Protein_36 1 0.000000e+00 1.559623e-06 ; 0.328159 -1.559623e-06 0.000000e+00 5.949450e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 251 270 +CE1_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 8.205319e-06 ; 0.376855 -8.205319e-06 8.111750e-05 4.665322e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 251 271 CE1_GB_1_Protein_33 CB_GB_1_Protein_36 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 1.591669e-02 5.343442e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 251 272 CE1_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 3.372195e-06 ; 0.349939 -3.372195e-06 1.800550e-03 5.157722e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 273 CE1_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 9.113517e-07 ; 0.313791 -9.113517e-07 1.825682e-03 5.242622e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 251 274 CE1_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 7.864057e-07 ; 0.309959 -7.864057e-07 1.961365e-03 4.932495e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 251 275 +CE1_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 8.580882e-07 ; 0.312220 -8.580882e-07 0.000000e+00 6.113275e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 277 CE1_GB_1_Protein_33 CB_GB_1_Protein_37 1 3.890402e-03 2.620430e-05 ; 0.434573 1.443964e-01 1.525340e-01 1.353317e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 251 280 CE1_GB_1_Protein_33 CG_GB_1_Protein_37 1 1.872594e-03 5.253472e-06 ; 0.375549 1.668710e-01 5.210013e-01 2.215610e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 281 CE1_GB_1_Protein_33 OD1_GB_1_Protein_37 1 6.798301e-04 9.646613e-07 ; 0.335219 1.197749e-01 7.095203e-02 1.408917e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 282 CE1_GB_1_Protein_33 ND2_GB_1_Protein_37 1 5.064262e-04 3.751806e-07 ; 0.300807 1.708960e-01 8.842734e-01 3.296425e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 251 283 -CE1_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 5.545763e-06 ; 0.364751 -5.545763e-06 3.178225e-04 1.206015e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 251 294 +CE1_GB_1_Protein_33 C_GB_1_Protein_37 1 0.000000e+00 2.668409e-06 ; 0.343179 -2.668409e-06 0.000000e+00 5.626650e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 284 +CE1_GB_1_Protein_33 O_GB_1_Protein_37 1 0.000000e+00 8.549077e-07 ; 0.312124 -8.549077e-07 0.000000e+00 5.935125e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 251 285 +CE1_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 6.980109e-06 ; 0.371811 -6.980109e-06 0.000000e+00 1.002700e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 251 287 +CE1_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 1.428929e-05 ; 0.394685 -1.428929e-05 0.000000e+00 9.486575e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 251 292 +CE1_GB_1_Protein_33 CG1_GB_1_Protein_39 1 0.000000e+00 4.952094e-06 ; 0.361326 -4.952094e-06 0.000000e+00 6.609600e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 251 293 +CE1_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 5.321717e-06 ; 0.363500 -5.321717e-06 3.178225e-04 1.206015e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 251 294 +CE1_GB_1_Protein_33 CG_GB_1_Protein_40 1 0.000000e+00 2.736939e-06 ; 0.343905 -2.736939e-06 0.000000e+00 6.891600e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 300 +CE1_GB_1_Protein_33 OD1_GB_1_Protein_40 1 0.000000e+00 6.838283e-07 ; 0.306370 -6.838283e-07 0.000000e+00 5.400950e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 251 301 +CE1_GB_1_Protein_33 CH2_GB_1_Protein_43 1 0.000000e+00 2.689978e-06 ; 0.343410 -2.689978e-06 0.000000e+00 5.997475e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 251 329 CE2_GB_1_Protein_33 C_GB_1_Protein_33 1 0.000000e+00 2.736501e-06 ; 0.343901 -2.736501e-06 7.074842e-01 2.261425e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 255 CE2_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 2.248507e-06 ; 0.338318 -2.248507e-06 3.950153e-01 7.006370e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 256 CE2_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 8.016384e-06 ; 0.376124 -8.016384e-06 1.432872e-02 8.899717e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 252 257 CE2_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 2.150854e-05 ; 0.408367 -2.150854e-05 1.490743e-01 1.171061e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 258 CE2_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 2.508543e-06 ; 0.341417 -2.508543e-06 1.131332e-03 1.380400e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 252 259 +CE2_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 2.064719e-06 ; 0.335922 -2.064719e-06 0.000000e+00 4.508536e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 260 +CE2_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 3.069466e-06 ; 0.347207 -3.069466e-06 0.000000e+00 8.270853e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 261 +CE2_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 7.957573e-07 ; 0.310264 -7.957573e-07 0.000000e+00 6.193117e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 252 262 +CE2_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 1.017648e-05 ; 0.383678 -1.017648e-05 0.000000e+00 2.885527e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 263 +CE2_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 6.367173e-06 ; 0.368974 -6.367173e-06 0.000000e+00 2.043119e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 252 264 +CE2_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 2.105626e-06 ; 0.336472 -2.105626e-06 0.000000e+00 1.396381e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 265 +CE2_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 3.897648e-06 ; 0.354188 -3.897648e-06 0.000000e+00 1.600943e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 266 +CE2_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 3.741986e-06 ; 0.352987 -3.741986e-06 0.000000e+00 2.109341e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 252 267 +CE2_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 3.333659e-06 ; 0.349604 -3.333659e-06 0.000000e+00 4.028870e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 268 +CE2_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 1.029723e-06 ; 0.317001 -1.029723e-06 0.000000e+00 6.496842e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 269 CE2_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.671637e-05 ; 0.399879 -1.671637e-05 5.112625e-04 4.428530e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 271 CE2_GB_1_Protein_33 CB_GB_1_Protein_36 1 0.000000e+00 1.557411e-05 ; 0.397527 -1.557411e-05 8.320550e-03 4.502040e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 252 272 CE2_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 1.268011e-06 ; 0.322547 -1.268011e-06 1.222212e-03 5.220753e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 273 CE2_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 7.765971e-07 ; 0.309635 -7.765971e-07 1.232117e-03 4.221130e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 252 274 CE2_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 7.363276e-07 ; 0.308264 -7.363276e-07 2.088803e-03 4.505867e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 252 275 +CE2_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 8.553931e-07 ; 0.312138 -8.553931e-07 0.000000e+00 5.961975e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 277 CE2_GB_1_Protein_33 CB_GB_1_Protein_37 1 4.170457e-03 2.823400e-05 ; 0.434942 1.540051e-01 2.390178e-01 1.548525e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 252 280 CE2_GB_1_Protein_33 CG_GB_1_Protein_37 1 1.928895e-03 4.776273e-06 ; 0.367816 1.947458e-01 6.060432e-01 1.035237e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 281 CE2_GB_1_Protein_33 OD1_GB_1_Protein_37 1 8.211084e-04 1.135828e-06 ; 0.333799 1.483981e-01 1.093863e-01 8.513925e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 282 CE2_GB_1_Protein_33 ND2_GB_1_Protein_37 1 4.898906e-04 3.514752e-07 ; 0.299203 1.707039e-01 8.886090e-01 3.333472e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 252 283 -CE2_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 2.217409e-05 ; 0.409406 -2.217409e-05 2.825000e-06 6.096325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 292 +CE2_GB_1_Protein_33 O_GB_1_Protein_37 1 0.000000e+00 8.513988e-07 ; 0.312017 -8.513988e-07 0.000000e+00 5.744600e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 252 285 +CE2_GB_1_Protein_33 CA_GB_1_Protein_39 1 0.000000e+00 1.350577e-05 ; 0.392835 -1.350577e-05 0.000000e+00 5.979100e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 291 +CE2_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 1.353873e-05 ; 0.392915 -1.353873e-05 2.825000e-06 6.096325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 252 292 CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.360021 -4.741757e-06 4.843625e-04 4.968475e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 252 294 +CE2_GB_1_Protein_33 CG_GB_1_Protein_40 1 0.000000e+00 2.728485e-06 ; 0.343817 -2.728485e-06 0.000000e+00 6.721325e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 252 300 +CE2_GB_1_Protein_33 OD2_GB_1_Protein_40 1 0.000000e+00 6.929730e-07 ; 0.306709 -6.929730e-07 0.000000e+00 5.999175e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 252 302 CZ_GB_1_Protein_33 C_GB_1_Protein_33 1 0.000000e+00 3.214966e-06 ; 0.348550 -3.214966e-06 5.212257e-02 2.538665e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 255 CZ_GB_1_Protein_33 O_GB_1_Protein_33 1 0.000000e+00 1.785998e-06 ; 0.331887 -1.785998e-06 2.639368e-02 1.734649e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 253 256 - CZ_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 1.209713e-06 ; 0.321285 -1.209713e-06 5.515000e-05 1.341523e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 253 257 + CZ_GB_1_Protein_33 N_GB_1_Protein_34 1 0.000000e+00 7.947065e-07 ; 0.310230 -7.947065e-07 5.515000e-05 1.341523e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 253 257 CZ_GB_1_Protein_33 CA_GB_1_Protein_34 1 0.000000e+00 6.048125e-06 ; 0.367397 -6.048125e-06 2.467632e-03 4.051338e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 253 258 - CZ_GB_1_Protein_33 CB_GB_1_Protein_36 1 0.000000e+00 5.162206e-06 ; 0.362579 -5.162206e-06 3.257625e-04 5.093190e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 253 272 - CZ_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 6.117502e-07 ; 0.303539 -6.117502e-07 5.428000e-05 5.316240e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 253 275 + CZ_GB_1_Protein_33 CB_GB_1_Protein_34 1 0.000000e+00 2.038823e-06 ; 0.335569 -2.038823e-06 0.000000e+00 5.254572e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 253 259 + CZ_GB_1_Protein_33 C_GB_1_Protein_34 1 0.000000e+00 1.470648e-06 ; 0.326557 -1.470648e-06 0.000000e+00 1.639940e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 260 + CZ_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 1.166628e-06 ; 0.320315 -1.166628e-06 0.000000e+00 5.682080e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 253 261 + CZ_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 1.783249e-06 ; 0.331844 -1.783249e-06 0.000000e+00 1.860600e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 253 262 + CZ_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 8.695408e-06 ; 0.378682 -8.695408e-06 0.000000e+00 1.637232e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 253 263 + CZ_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 5.812956e-06 ; 0.366184 -5.812956e-06 0.000000e+00 1.475427e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 253 264 + CZ_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 1.882219e-06 ; 0.333341 -1.882219e-06 0.000000e+00 9.400440e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 265 + CZ_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.370573e-06 ; 0.324645 -1.370573e-06 0.000000e+00 1.072102e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 253 266 + CZ_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 2.136138e-06 ; 0.336875 -2.136138e-06 0.000000e+00 1.641279e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 253 267 + CZ_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 3.093951e-06 ; 0.347437 -3.093951e-06 0.000000e+00 1.982107e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 268 + CZ_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 1.023035e-06 ; 0.316828 -1.023035e-06 0.000000e+00 5.132780e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 253 269 + CZ_GB_1_Protein_33 N_GB_1_Protein_36 1 0.000000e+00 1.531587e-06 ; 0.327664 -1.531587e-06 0.000000e+00 5.157000e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 253 270 + CZ_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 1.689527e-05 ; 0.400234 -1.689527e-05 0.000000e+00 4.404402e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 253 271 + CZ_GB_1_Protein_33 CB_GB_1_Protein_36 1 0.000000e+00 4.882263e-06 ; 0.360899 -4.882263e-06 3.257625e-04 5.093190e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 253 272 + CZ_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 1.557992e-06 ; 0.328131 -1.557992e-06 0.000000e+00 5.415822e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 273 + CZ_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 4.559071e-07 ; 0.296192 -4.559071e-07 0.000000e+00 5.360455e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 253 274 + CZ_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 4.261625e-07 ; 0.294531 -4.261625e-07 5.428000e-05 5.316240e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 253 275 CZ_GB_1_Protein_33 CA_GB_1_Protein_37 1 0.000000e+00 1.427960e-05 ; 0.394663 -1.427960e-05 5.082725e-04 1.047680e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 253 279 CZ_GB_1_Protein_33 CB_GB_1_Protein_37 1 3.898677e-03 3.120833e-05 ; 0.447259 1.217598e-01 1.082849e-01 2.015030e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 253 280 CZ_GB_1_Protein_33 CG_GB_1_Protein_37 1 2.378442e-03 7.164302e-06 ; 0.380026 1.974019e-01 6.474348e-01 1.013882e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 253 281 CZ_GB_1_Protein_33 OD1_GB_1_Protein_37 1 1.076932e-03 1.799844e-06 ; 0.344488 1.610949e-01 1.641274e-01 8.431750e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 253 282 CZ_GB_1_Protein_33 ND2_GB_1_Protein_37 1 5.294916e-04 4.157972e-07 ; 0.303741 1.685686e-01 9.088531e-01 3.656157e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 253 283 + CZ_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 6.868009e-06 ; 0.371309 -6.868009e-06 0.000000e+00 8.751200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 253 287 + CZ_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 1.363482e-05 ; 0.393146 -1.363482e-05 0.000000e+00 6.451400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 253 292 + CZ_GB_1_Protein_33 CG1_GB_1_Protein_39 1 0.000000e+00 4.960037e-06 ; 0.361374 -4.960037e-06 0.000000e+00 6.695575e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 253 293 + CZ_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 5.134921e-06 ; 0.362419 -5.134921e-06 0.000000e+00 8.899425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 253 294 + CZ_GB_1_Protein_33 OD1_GB_1_Protein_40 1 0.000000e+00 7.073805e-07 ; 0.307235 -7.073805e-07 0.000000e+00 7.078925e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 253 301 + CZ_GB_1_Protein_33 OD2_GB_1_Protein_40 1 0.000000e+00 6.908936e-07 ; 0.306632 -6.908936e-07 0.000000e+00 5.857575e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 253 302 + CZ_GB_1_Protein_33 NE1_GB_1_Protein_43 1 0.000000e+00 2.048030e-06 ; 0.335695 -2.048030e-06 0.000000e+00 5.996625e-04 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 253 324 + OH_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 4.709082e-07 ; 0.296992 -4.709082e-07 0.000000e+00 4.450230e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 261 + OH_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 3.221034e-06 ; 0.348604 -3.221034e-06 0.000000e+00 5.275217e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 254 263 + OH_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 1.629952e-06 ; 0.329368 -1.629952e-06 0.000000e+00 6.948120e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 254 264 + OH_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 1.004344e-06 ; 0.316342 -1.004344e-06 0.000000e+00 4.948725e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 265 + OH_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.406261e-06 ; 0.325341 -1.406261e-06 0.000000e+00 5.218447e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 266 + OH_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 1.254585e-06 ; 0.322261 -1.254585e-06 0.000000e+00 1.041535e-02 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 254 267 + OH_GB_1_Protein_33 C_GB_1_Protein_35 1 0.000000e+00 1.251156e-06 ; 0.322188 -1.251156e-06 0.000000e+00 9.546025e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 268 + OH_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 4.417331e-07 ; 0.295413 -4.417331e-07 0.000000e+00 2.400375e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 269 + OH_GB_1_Protein_33 N_GB_1_Protein_36 1 0.000000e+00 6.742771e-07 ; 0.306011 -6.742771e-07 0.000000e+00 5.229900e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 254 270 + OH_GB_1_Protein_33 CA_GB_1_Protein_36 1 0.000000e+00 7.121516e-06 ; 0.372433 -7.121516e-06 0.000000e+00 2.933155e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 254 271 + OH_GB_1_Protein_33 CB_GB_1_Protein_36 1 0.000000e+00 2.080531e-06 ; 0.336136 -2.080531e-06 0.000000e+00 5.530997e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 254 272 + OH_GB_1_Protein_33 CG_GB_1_Protein_36 1 0.000000e+00 1.019734e-06 ; 0.316743 -1.019734e-06 0.000000e+00 6.068007e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 273 + OH_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 3.502086e-07 ; 0.289753 -3.502086e-07 0.000000e+00 6.218242e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 254 274 + OH_GB_1_Protein_33 OD2_GB_1_Protein_36 1 0.000000e+00 4.489492e-07 ; 0.295812 -4.489492e-07 0.000000e+00 5.491715e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 254 275 + OH_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 3.937239e-07 ; 0.292594 -3.937239e-07 0.000000e+00 8.691625e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 277 + OH_GB_1_Protein_33 CA_GB_1_Protein_37 1 0.000000e+00 6.560979e-06 ; 0.369897 -6.560979e-06 0.000000e+00 1.383488e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 254 279 OH_GB_1_Protein_33 CB_GB_1_Protein_37 1 0.000000e+00 2.781261e-05 ; 0.417209 -2.781261e-05 5.181135e-03 2.417490e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 254 280 OH_GB_1_Protein_33 CG_GB_1_Protein_37 1 1.542036e-03 4.486725e-06 ; 0.377838 1.324950e-01 1.851535e-01 2.424887e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 281 OH_GB_1_Protein_33 OD1_GB_1_Protein_37 1 5.038018e-04 5.105441e-07 ; 0.316929 1.242871e-01 8.998797e-02 1.541642e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 282 OH_GB_1_Protein_33 ND2_GB_1_Protein_37 1 9.589361e-04 1.424628e-06 ; 0.337794 1.613681e-01 6.259454e-01 3.187065e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 254 283 + OH_GB_1_Protein_33 C_GB_1_Protein_37 1 0.000000e+00 1.180542e-06 ; 0.320632 -1.180542e-06 0.000000e+00 5.933675e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 284 + OH_GB_1_Protein_33 O_GB_1_Protein_37 1 0.000000e+00 3.796685e-07 ; 0.291709 -3.796685e-07 0.000000e+00 6.455650e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 254 285 + OH_GB_1_Protein_33 CA_GB_1_Protein_38 1 0.000000e+00 3.094247e-06 ; 0.347440 -3.094247e-06 0.000000e+00 1.079712e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 254 287 + OH_GB_1_Protein_33 CB_GB_1_Protein_39 1 0.000000e+00 6.433588e-06 ; 0.369293 -6.433588e-06 0.000000e+00 1.166285e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 254 292 + OH_GB_1_Protein_33 CG1_GB_1_Protein_39 1 0.000000e+00 2.256236e-06 ; 0.338414 -2.256236e-06 0.000000e+00 8.888150e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 254 293 + OH_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 2.338445e-06 ; 0.339425 -2.338445e-06 0.000000e+00 1.205022e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 254 294 + OH_GB_1_Protein_33 CG_GB_1_Protein_40 1 0.000000e+00 1.224908e-06 ; 0.321619 -1.224908e-06 0.000000e+00 7.999550e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 300 + OH_GB_1_Protein_33 OD1_GB_1_Protein_40 1 0.000000e+00 3.115451e-07 ; 0.286942 -3.115451e-07 0.000000e+00 7.206175e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 254 301 + OH_GB_1_Protein_33 CD1_GB_1_Protein_43 1 0.000000e+00 1.173174e-06 ; 0.320465 -1.173174e-06 0.000000e+00 5.646450e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 254 322 + OH_GB_1_Protein_33 NE1_GB_1_Protein_43 1 0.000000e+00 9.283239e-07 ; 0.314274 -9.283239e-07 0.000000e+00 7.702175e-04 0.004521 0.000458 8.694537e-07 0.453216 True md_ensemble 254 324 C_GB_1_Protein_33 O_GB_1_Protein_34 1 0.000000e+00 6.917592e-06 ; 0.371532 -6.917592e-06 9.998622e-01 8.824766e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 255 261 C_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 1.035386e-06 ; 0.317145 -1.035386e-06 1.000000e+00 9.033329e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 255 262 C_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 4.587860e-06 ; 0.359033 -4.587860e-06 9.997952e-01 7.024059e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 255 263 C_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 1.567148e-05 ; 0.397734 -1.567148e-05 3.646680e-01 1.434948e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 255 264 - C_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 2.537826e-06 ; 0.341747 -2.537826e-06 5.263250e-05 3.946809e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 255 265 - C_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 6.757868e-07 ; 0.306068 -6.757868e-07 3.469600e-04 3.940284e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 255 266 + C_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 1.806972e-06 ; 0.332210 -1.806972e-06 5.263250e-05 3.946809e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 255 265 + C_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 6.460179e-07 ; 0.304921 -6.460179e-07 3.469600e-04 3.940284e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 255 266 + C_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 2.570706e-06 ; 0.342114 -2.570706e-06 0.000000e+00 5.821244e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 255 267 C_GB_1_Protein_33 C_GB_1_Protein_35 1 2.018966e-03 9.901450e-06 ; 0.412188 1.029198e-01 8.822074e-01 3.040977e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 255 268 + C_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 5.885640e-07 ; 0.302563 -5.885640e-07 0.000000e+00 2.466432e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 255 269 C_GB_1_Protein_33 N_GB_1_Protein_36 1 1.060133e-03 1.660614e-06 ; 0.340788 1.691967e-01 9.855823e-01 3.884172e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 255 270 C_GB_1_Protein_33 CA_GB_1_Protein_36 1 2.853161e-03 1.330480e-05 ; 0.408740 1.529622e-01 9.907127e-01 6.641327e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 255 271 C_GB_1_Protein_33 CB_GB_1_Protein_36 1 1.893401e-03 5.605859e-06 ; 0.378937 1.598759e-01 9.787732e-01 5.232897e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 255 272 C_GB_1_Protein_33 CG_GB_1_Protein_36 1 1.998425e-03 1.129917e-05 ; 0.422078 8.836270e-02 5.736136e-02 3.183670e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 255 273 C_GB_1_Protein_33 OD1_GB_1_Protein_36 1 0.000000e+00 6.771396e-07 ; 0.306119 -6.771396e-07 1.893602e-03 2.069632e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 255 274 C_GB_1_Protein_33 C_GB_1_Protein_36 1 5.093993e-03 3.081017e-05 ; 0.426847 2.105535e-01 4.493655e-01 5.052500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 255 276 + C_GB_1_Protein_33 O_GB_1_Protein_36 1 0.000000e+00 9.133862e-07 ; 0.313849 -9.133862e-07 0.000000e+00 1.022322e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 255 277 C_GB_1_Protein_33 N_GB_1_Protein_37 1 2.560497e-03 7.034657e-06 ; 0.374242 2.329945e-01 9.364847e-01 8.037500e-06 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 255 278 C_GB_1_Protein_33 CA_GB_1_Protein_37 1 8.412343e-03 7.566516e-05 ; 0.456033 2.338180e-01 9.620629e-01 1.998400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 255 279 C_GB_1_Protein_33 CB_GB_1_Protein_37 1 4.706646e-03 2.363322e-05 ; 0.413811 2.343366e-01 9.785274e-01 1.996825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 255 280 @@ -9534,7 +12362,9 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 O_GB_1_Protein_33 N_GB_1_Protein_35 1 0.000000e+00 2.400250e-06 ; 0.340164 -2.400250e-06 9.918811e-01 5.652553e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 256 262 O_GB_1_Protein_33 CA_GB_1_Protein_35 1 0.000000e+00 5.496684e-06 ; 0.364481 -5.496684e-06 9.768408e-01 4.192420e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 256 263 O_GB_1_Protein_33 CB_GB_1_Protein_35 1 0.000000e+00 3.160142e-06 ; 0.348050 -3.160142e-06 1.619382e-03 1.404724e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 256 264 - O_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.183929e-05 ; 0.388547 -1.183929e-05 3.790100e-04 2.104919e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 256 266 + O_GB_1_Protein_33 CG_GB_1_Protein_35 1 0.000000e+00 8.551863e-07 ; 0.312132 -8.551863e-07 0.000000e+00 8.473328e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 256 265 + O_GB_1_Protein_33 OD1_GB_1_Protein_35 1 0.000000e+00 1.176577e-05 ; 0.388346 -1.176577e-05 3.790100e-04 2.104919e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 256 266 + O_GB_1_Protein_33 ND2_GB_1_Protein_35 1 0.000000e+00 3.216351e-06 ; 0.348562 -3.216351e-06 0.000000e+00 8.431169e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 256 267 O_GB_1_Protein_33 C_GB_1_Protein_35 1 1.059335e-03 2.618104e-06 ; 0.367699 1.071568e-01 7.468573e-01 2.241146e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 256 268 O_GB_1_Protein_33 O_GB_1_Protein_35 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.547687e-01 7.344879e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 256 269 O_GB_1_Protein_33 N_GB_1_Protein_36 1 3.055267e-04 1.566687e-07 ; 0.282915 1.489554e-01 9.702806e-01 7.415567e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 256 270 @@ -9555,7 +12385,7 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 O_GB_1_Protein_33 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 256 285 O_GB_1_Protein_33 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 256 289 O_GB_1_Protein_33 CG2_GB_1_Protein_39 1 1.335109e-03 5.524617e-06 ; 0.400680 8.066243e-02 6.408597e-03 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 256 294 - O_GB_1_Protein_33 O_GB_1_Protein_39 1 0.000000e+00 4.161637e-06 ; 0.356127 -4.161637e-06 2.330250e-05 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 256 296 + O_GB_1_Protein_33 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 256 296 O_GB_1_Protein_33 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 256 301 O_GB_1_Protein_33 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 256 302 O_GB_1_Protein_33 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 256 304 @@ -9586,22 +12416,23 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 O_GB_1_Protein_33 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 256 436 N_GB_1_Protein_34 CA_GB_1_Protein_35 1 0.000000e+00 3.573931e-06 ; 0.351638 -3.573931e-06 1.000000e+00 9.998999e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 257 263 N_GB_1_Protein_34 CB_GB_1_Protein_35 1 0.000000e+00 5.413597e-06 ; 0.364019 -5.413597e-06 5.777873e-01 1.922674e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 257 264 - N_GB_1_Protein_34 CG_GB_1_Protein_35 1 0.000000e+00 1.111072e-06 ; 0.319016 -1.111072e-06 2.368400e-04 2.928069e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 265 - N_GB_1_Protein_34 OD1_GB_1_Protein_35 1 0.000000e+00 4.102575e-07 ; 0.293599 -4.102575e-07 3.314200e-04 2.832444e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 257 266 - N_GB_1_Protein_34 ND2_GB_1_Protein_35 1 0.000000e+00 1.699624e-06 ; 0.330519 -1.699624e-06 3.140100e-04 3.535576e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 257 267 + N_GB_1_Protein_34 CG_GB_1_Protein_35 1 0.000000e+00 9.818924e-07 ; 0.315747 -9.818924e-07 2.368400e-04 2.928069e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 265 + N_GB_1_Protein_34 OD1_GB_1_Protein_35 1 0.000000e+00 3.901203e-07 ; 0.292370 -3.901203e-07 3.314200e-04 2.832444e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 257 266 + N_GB_1_Protein_34 ND2_GB_1_Protein_35 1 0.000000e+00 1.625796e-06 ; 0.329298 -1.625796e-06 3.140100e-04 3.535576e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 257 267 N_GB_1_Protein_34 C_GB_1_Protein_35 1 1.403609e-03 6.912758e-06 ; 0.412478 7.124933e-02 3.623778e-01 3.520970e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 268 + N_GB_1_Protein_34 O_GB_1_Protein_35 1 0.000000e+00 2.667892e-07 ; 0.283257 -2.667892e-07 0.000000e+00 1.520705e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 257 269 N_GB_1_Protein_34 N_GB_1_Protein_36 1 1.940969e-03 5.814227e-06 ; 0.379675 1.619889e-01 7.688628e-01 3.836025e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 257 270 N_GB_1_Protein_34 CA_GB_1_Protein_36 1 6.940532e-03 7.168369e-05 ; 0.466664 1.679984e-01 5.575120e-01 2.285010e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 257 271 N_GB_1_Protein_34 CB_GB_1_Protein_36 1 3.800122e-03 2.885684e-05 ; 0.443345 1.251083e-01 9.297025e-02 1.550505e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 257 272 + N_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 1.802063e-06 ; 0.332135 -1.802063e-06 0.000000e+00 2.047917e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 273 + N_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 4.625415e-07 ; 0.296549 -4.625415e-07 0.000000e+00 1.981077e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 257 274 + N_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 4.616752e-07 ; 0.296502 -4.616752e-07 0.000000e+00 1.947397e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 257 275 N_GB_1_Protein_34 N_GB_1_Protein_37 1 1.484787e-03 5.853327e-06 ; 0.397457 9.415983e-02 9.967120e-03 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 257 278 N_GB_1_Protein_34 CA_GB_1_Protein_37 1 6.945986e-03 7.973766e-05 ; 0.474958 1.512670e-01 6.458029e-02 4.652500e-06 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 257 279 N_GB_1_Protein_34 CB_GB_1_Protein_37 1 5.436340e-03 3.868611e-05 ; 0.438573 1.909845e-01 2.368708e-01 4.534275e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 257 280 N_GB_1_Protein_34 ND2_GB_1_Protein_37 1 3.318485e-03 1.466018e-05 ; 0.405073 1.877935e-01 2.133852e-01 1.997725e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 257 283 N_GB_1_Protein_34 CB_GB_1_Protein_39 1 6.151243e-03 6.706161e-05 ; 0.470889 1.410561e-01 4.623764e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 257 292 - N_GB_1_Protein_34 CG1_GB_1_Protein_39 1 0.000000e+00 2.925114e-06 ; 0.345816 -2.925114e-06 2.745900e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 257 293 N_GB_1_Protein_34 CG2_GB_1_Protein_39 1 2.205507e-03 1.450897e-05 ; 0.432867 8.381474e-02 7.104922e-03 1.764250e-05 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 257 294 - N_GB_1_Protein_34 CZ2_GB_1_Protein_43 1 0.000000e+00 1.554974e-06 ; 0.328078 -1.554974e-06 3.604225e-04 2.001050e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 327 - N_GB_1_Protein_34 CH2_GB_1_Protein_43 1 0.000000e+00 1.680961e-06 ; 0.330215 -1.680961e-06 1.896000e-04 2.983750e-05 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 257 329 CA_GB_1_Protein_34 CB_GB_1_Protein_35 1 0.000000e+00 5.177211e-05 ; 0.439381 -5.177211e-05 9.999828e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 258 264 CA_GB_1_Protein_34 CG_GB_1_Protein_35 1 0.000000e+00 2.525602e-05 ; 0.413870 -2.525602e-05 7.934864e-01 6.697114e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 265 CA_GB_1_Protein_34 OD1_GB_1_Protein_35 1 0.000000e+00 1.009574e-05 ; 0.383423 -1.009574e-05 3.862349e-01 3.628441e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 266 @@ -9611,8 +12442,11 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CA_GB_1_Protein_34 N_GB_1_Protein_36 1 0.000000e+00 4.087930e-06 ; 0.355597 -4.087930e-06 1.000000e+00 4.831215e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 258 270 CA_GB_1_Protein_34 CA_GB_1_Protein_36 1 0.000000e+00 2.836094e-05 ; 0.417888 -2.836094e-05 1.000000e+00 4.555566e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 258 271 CA_GB_1_Protein_34 CB_GB_1_Protein_36 1 0.000000e+00 4.810930e-05 ; 0.436703 -4.810930e-05 7.717417e-01 1.245179e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 258 272 - CA_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 1.863652e-05 ; 0.403519 -1.863652e-05 3.610000e-06 5.546162e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 273 + CA_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 1.041735e-05 ; 0.384426 -1.041735e-05 3.610000e-06 5.546162e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 273 + CA_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 3.192238e-06 ; 0.348344 -3.192238e-06 0.000000e+00 3.628464e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 274 + CA_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 2.881959e-06 ; 0.345388 -2.881959e-06 0.000000e+00 3.411498e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 275 CA_GB_1_Protein_34 C_GB_1_Protein_36 1 4.949180e-03 6.776622e-05 ; 0.489118 9.036354e-02 5.990175e-01 3.113974e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 276 + CA_GB_1_Protein_34 O_GB_1_Protein_36 1 0.000000e+00 4.418446e-06 ; 0.357909 -4.418446e-06 0.000000e+00 4.639358e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 277 CA_GB_1_Protein_34 N_GB_1_Protein_37 1 3.140967e-03 1.486953e-05 ; 0.409769 1.658707e-01 9.986518e-01 4.388172e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 258 278 CA_GB_1_Protein_34 CA_GB_1_Protein_37 1 5.123090e-03 4.937813e-05 ; 0.461318 1.328830e-01 9.996495e-01 1.292690e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 258 279 CA_GB_1_Protein_34 CB_GB_1_Protein_37 1 2.856999e-03 1.476392e-05 ; 0.415798 1.382160e-01 9.990221e-01 1.085015e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 258 280 @@ -9620,7 +12454,7 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CA_GB_1_Protein_34 OD1_GB_1_Protein_37 1 0.000000e+00 2.299892e-06 ; 0.338955 -2.299892e-06 3.299742e-03 5.430220e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 282 CA_GB_1_Protein_34 ND2_GB_1_Protein_37 1 4.277156e-03 3.155681e-05 ; 0.441221 1.449296e-01 9.501268e-01 8.283950e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 258 283 CA_GB_1_Protein_34 C_GB_1_Protein_37 1 9.669604e-03 1.195153e-04 ; 0.480842 1.955842e-01 7.417886e-01 1.232825e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 284 - CA_GB_1_Protein_34 O_GB_1_Protein_37 1 0.000000e+00 7.789563e-06 ; 0.375226 -7.789563e-06 2.375000e-06 1.991335e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 285 + CA_GB_1_Protein_34 O_GB_1_Protein_37 1 0.000000e+00 4.947809e-06 ; 0.361300 -4.947809e-06 2.375000e-06 1.991335e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 285 CA_GB_1_Protein_34 N_GB_1_Protein_38 1 7.239858e-03 6.420934e-05 ; 0.454965 2.040807e-01 7.063387e-01 8.889850e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 258 286 CA_GB_1_Protein_34 CA_GB_1_Protein_38 1 1.409513e-02 2.939032e-04 ; 0.524633 1.689950e-01 4.824484e-01 1.913915e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 258 287 CA_GB_1_Protein_34 C_GB_1_Protein_38 1 9.162230e-03 1.345920e-04 ; 0.494884 1.559276e-01 7.521949e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 288 @@ -9632,8 +12466,8 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CA_GB_1_Protein_34 C_GB_1_Protein_39 1 8.099824e-03 7.218131e-05 ; 0.455329 2.272304e-01 7.755120e-01 1.230975e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 295 CA_GB_1_Protein_34 O_GB_1_Protein_39 1 2.443338e-03 6.496275e-06 ; 0.372203 2.297433e-01 8.419734e-01 2.001100e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 258 296 CA_GB_1_Protein_34 CA_GB_1_Protein_40 1 1.223665e-02 2.888242e-04 ; 0.535585 1.296079e-01 3.179137e-02 3.997075e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 258 298 - CA_GB_1_Protein_34 OD1_GB_1_Protein_40 1 0.000000e+00 3.996882e-06 ; 0.354931 -3.996882e-06 1.892575e-04 8.080525e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 301 - CA_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 4.472483e-06 ; 0.358272 -4.472483e-06 7.344250e-05 9.305150e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 302 + CA_GB_1_Protein_34 OD1_GB_1_Protein_40 1 0.000000e+00 3.610831e-06 ; 0.351939 -3.610831e-06 1.892575e-04 8.080525e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 301 + CA_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 3.672531e-06 ; 0.352436 -3.672531e-06 7.344250e-05 9.305150e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 258 302 CA_GB_1_Protein_34 CZ2_GB_1_Protein_43 1 9.625179e-03 1.033347e-04 ; 0.469684 2.241360e-01 7.008344e-01 3.273000e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 327 CA_GB_1_Protein_34 CH2_GB_1_Protein_43 1 9.110745e-03 1.092943e-04 ; 0.478454 1.898673e-01 2.283677e-01 4.000325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 258 329 CA_GB_1_Protein_34 CB_GB_1_Protein_54 1 1.985298e-02 6.177776e-04 ; 0.560834 1.594994e-01 8.454502e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 258 415 @@ -9645,13 +12479,27 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CB_GB_1_Protein_34 OD1_GB_1_Protein_35 1 0.000000e+00 1.918267e-06 ; 0.333869 -1.918267e-06 2.441871e-01 4.046606e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 266 CB_GB_1_Protein_34 ND2_GB_1_Protein_35 1 0.000000e+00 1.014721e-05 ; 0.383586 -1.014721e-05 1.799386e-01 4.430239e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 259 267 CB_GB_1_Protein_34 C_GB_1_Protein_35 1 0.000000e+00 6.482266e-05 ; 0.447690 -6.482266e-05 5.378742e-03 5.626895e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 268 - CB_GB_1_Protein_34 N_GB_1_Protein_36 1 0.000000e+00 3.719899e-06 ; 0.352813 -3.719899e-06 4.536750e-05 1.298725e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 259 270 + CB_GB_1_Protein_34 O_GB_1_Protein_35 1 0.000000e+00 1.658703e-06 ; 0.329848 -1.658703e-06 0.000000e+00 2.419393e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 269 + CB_GB_1_Protein_34 N_GB_1_Protein_36 1 0.000000e+00 2.895460e-06 ; 0.345523 -2.895460e-06 4.536750e-05 1.298725e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 259 270 + CB_GB_1_Protein_34 CA_GB_1_Protein_36 1 0.000000e+00 2.319948e-05 ; 0.410951 -2.319948e-05 0.000000e+00 1.513140e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 271 + CB_GB_1_Protein_34 CB_GB_1_Protein_36 1 0.000000e+00 1.153854e-05 ; 0.387715 -1.153854e-05 0.000000e+00 7.976708e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 259 272 + CB_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 4.886684e-06 ; 0.360926 -4.886684e-06 0.000000e+00 4.658542e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 273 + CB_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 3.458868e-06 ; 0.350680 -3.458868e-06 0.000000e+00 3.593083e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 259 274 + CB_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 3.145596e-06 ; 0.347917 -3.145596e-06 0.000000e+00 3.130853e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 259 275 + CB_GB_1_Protein_34 C_GB_1_Protein_36 1 0.000000e+00 3.418577e-06 ; 0.350338 -3.418577e-06 0.000000e+00 2.873556e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 276 + CB_GB_1_Protein_34 O_GB_1_Protein_36 1 0.000000e+00 3.857783e-06 ; 0.353884 -3.857783e-06 0.000000e+00 4.831972e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 277 + CB_GB_1_Protein_34 N_GB_1_Protein_37 1 0.000000e+00 3.527251e-06 ; 0.351253 -3.527251e-06 0.000000e+00 4.124865e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 259 278 CB_GB_1_Protein_34 CA_GB_1_Protein_37 1 0.000000e+00 1.381162e-04 ; 0.476819 -1.381162e-04 6.472597e-03 1.474741e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 279 CB_GB_1_Protein_34 CB_GB_1_Protein_37 1 0.000000e+00 8.857419e-05 ; 0.459490 -8.857419e-05 7.068144e-02 1.157295e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 259 280 - CB_GB_1_Protein_34 CG_GB_1_Protein_37 1 0.000000e+00 3.547093e-06 ; 0.351417 -3.547093e-06 2.097650e-04 7.003485e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 281 + CB_GB_1_Protein_34 CG_GB_1_Protein_37 1 0.000000e+00 3.067668e-06 ; 0.347190 -3.067668e-06 2.097650e-04 7.003485e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 281 CB_GB_1_Protein_34 OD1_GB_1_Protein_37 1 0.000000e+00 3.912258e-06 ; 0.354298 -3.912258e-06 5.470150e-04 5.752950e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 282 CB_GB_1_Protein_34 ND2_GB_1_Protein_37 1 0.000000e+00 9.776652e-06 ; 0.382398 -9.776652e-06 7.772625e-04 9.226125e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 259 283 - CB_GB_1_Protein_34 C_GB_1_Protein_38 1 0.000000e+00 9.852705e-06 ; 0.382645 -9.852705e-06 2.300000e-07 9.642900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 288 + CB_GB_1_Protein_34 C_GB_1_Protein_37 1 0.000000e+00 5.572904e-06 ; 0.364900 -5.572904e-06 0.000000e+00 1.814860e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 284 + CB_GB_1_Protein_34 O_GB_1_Protein_37 1 0.000000e+00 1.836320e-06 ; 0.332656 -1.836320e-06 0.000000e+00 2.502695e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 285 + CB_GB_1_Protein_34 N_GB_1_Protein_38 1 0.000000e+00 3.210003e-06 ; 0.348505 -3.210003e-06 0.000000e+00 1.694967e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 259 286 + CB_GB_1_Protein_34 CA_GB_1_Protein_38 1 0.000000e+00 1.417245e-05 ; 0.394415 -1.417245e-05 0.000000e+00 2.688302e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 259 287 + CB_GB_1_Protein_34 C_GB_1_Protein_38 1 0.000000e+00 5.184235e-06 ; 0.362708 -5.184235e-06 2.300000e-07 9.642900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 288 + CB_GB_1_Protein_34 O_GB_1_Protein_38 1 0.000000e+00 1.654241e-06 ; 0.329774 -1.654241e-06 0.000000e+00 9.865400e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 289 CB_GB_1_Protein_34 N_GB_1_Protein_39 1 4.420859e-03 2.814282e-05 ; 0.430504 1.736144e-01 1.341746e-01 3.260000e-06 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 259 290 CB_GB_1_Protein_34 CA_GB_1_Protein_39 1 7.838945e-03 6.562895e-05 ; 0.450616 2.340776e-01 9.797314e-01 4.620750e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 291 CB_GB_1_Protein_34 CB_GB_1_Protein_39 1 2.614860e-03 8.171654e-06 ; 0.382364 2.091833e-01 9.953642e-01 1.060112e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 292 @@ -9661,15 +12509,12 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CB_GB_1_Protein_34 O_GB_1_Protein_39 1 9.689402e-04 1.039317e-06 ; 0.319945 2.258322e-01 8.479072e-01 5.237525e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 259 296 CB_GB_1_Protein_34 CA_GB_1_Protein_40 1 7.065185e-03 8.861325e-05 ; 0.482017 1.408278e-01 1.074820e-01 1.071720e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 298 CB_GB_1_Protein_34 OD1_GB_1_Protein_40 1 0.000000e+00 1.355864e-06 ; 0.324353 -1.355864e-06 6.461900e-04 1.548770e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 259 301 - CB_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 1.440671e-06 ; 0.325997 -1.440671e-06 3.736625e-04 1.530145e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 259 302 - CB_GB_1_Protein_34 C_GB_1_Protein_40 1 0.000000e+00 5.444681e-06 ; 0.364193 -5.444681e-06 1.421525e-04 1.983700e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 303 - CB_GB_1_Protein_34 CD2_GB_1_Protein_43 1 0.000000e+00 5.038648e-06 ; 0.361848 -5.038648e-06 2.752075e-04 2.000250e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 323 + CB_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 1.408583e-06 ; 0.325386 -1.408583e-06 3.736625e-04 1.530145e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 259 302 CB_GB_1_Protein_34 NE1_GB_1_Protein_43 1 4.380235e-03 2.363851e-05 ; 0.418813 2.029153e-01 3.499901e-01 1.731575e-04 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 259 324 CB_GB_1_Protein_34 CE2_GB_1_Protein_43 1 5.314755e-03 3.101115e-05 ; 0.424299 2.277134e-01 7.878673e-01 2.001025e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 325 CB_GB_1_Protein_34 CZ2_GB_1_Protein_43 1 1.288881e-03 1.908210e-06 ; 0.337600 2.176404e-01 9.919765e-01 8.011050e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 327 CB_GB_1_Protein_34 CZ3_GB_1_Protein_43 1 4.471325e-03 3.520770e-05 ; 0.446033 1.419629e-01 4.763023e-02 3.997100e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 328 CB_GB_1_Protein_34 CH2_GB_1_Protein_43 1 2.187503e-03 5.379502e-06 ; 0.367394 2.223797e-01 8.341264e-01 5.768625e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 259 329 - CB_GB_1_Protein_34 CA_GB_1_Protein_54 1 0.000000e+00 2.880496e-05 ; 0.418429 -2.880496e-05 8.864500e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 414 CB_GB_1_Protein_34 CB_GB_1_Protein_54 1 1.162858e-02 1.554146e-04 ; 0.487148 2.175214e-01 5.644400e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 259 415 CB_GB_1_Protein_34 CG1_GB_1_Protein_54 1 5.120012e-03 3.061516e-05 ; 0.426034 2.140649e-01 5.040786e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 259 416 CB_GB_1_Protein_34 CG2_GB_1_Protein_54 1 6.048059e-03 4.411621e-05 ; 0.440383 2.072878e-01 4.038242e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 259 417 @@ -9680,7 +12525,11 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 C_GB_1_Protein_34 N_GB_1_Protein_36 1 0.000000e+00 1.045292e-06 ; 0.317397 -1.045292e-06 1.000000e+00 9.465103e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 260 270 C_GB_1_Protein_34 CA_GB_1_Protein_36 1 0.000000e+00 4.878232e-06 ; 0.360874 -4.878232e-06 1.000000e+00 7.677368e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 260 271 C_GB_1_Protein_34 CB_GB_1_Protein_36 1 0.000000e+00 1.225880e-05 ; 0.389676 -1.225880e-05 5.245152e-01 1.351068e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 260 272 + C_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 2.050233e-06 ; 0.335725 -2.050233e-06 0.000000e+00 6.083488e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 273 + C_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 6.221989e-07 ; 0.303968 -6.221989e-07 0.000000e+00 3.433044e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 260 274 + C_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 5.338564e-07 ; 0.300113 -5.338564e-07 0.000000e+00 3.324662e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 260 275 C_GB_1_Protein_34 C_GB_1_Protein_36 1 1.942398e-03 9.934168e-06 ; 0.415080 9.494777e-02 9.348544e-01 4.182872e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 276 + C_GB_1_Protein_34 O_GB_1_Protein_36 1 0.000000e+00 7.242835e-07 ; 0.307840 -7.242835e-07 0.000000e+00 4.347545e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 260 277 C_GB_1_Protein_34 N_GB_1_Protein_37 1 9.579013e-04 1.478256e-06 ; 0.339942 1.551786e-01 9.998725e-01 6.233847e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 260 278 C_GB_1_Protein_34 CA_GB_1_Protein_37 1 2.628608e-03 1.172249e-05 ; 0.405710 1.473574e-01 9.999552e-01 8.052592e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 260 279 C_GB_1_Protein_34 CB_GB_1_Protein_37 1 2.591838e-03 1.067634e-05 ; 0.400377 1.573015e-01 9.901190e-01 5.758777e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 260 280 @@ -9688,7 +12537,7 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 C_GB_1_Protein_34 OD1_GB_1_Protein_37 1 0.000000e+00 9.723719e-07 ; 0.315490 -9.723719e-07 8.373325e-04 3.237385e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 260 282 C_GB_1_Protein_34 ND2_GB_1_Protein_37 1 1.803333e-03 1.106256e-05 ; 0.427855 7.349136e-02 6.252716e-02 5.645583e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 260 283 C_GB_1_Protein_34 C_GB_1_Protein_37 1 4.381021e-03 2.112965e-05 ; 0.411042 2.270902e-01 9.272889e-01 5.496875e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 284 - C_GB_1_Protein_34 O_GB_1_Protein_37 1 0.000000e+00 1.507549e-06 ; 0.327232 -1.507549e-06 2.577500e-06 1.444575e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 260 285 + C_GB_1_Protein_34 O_GB_1_Protein_37 1 0.000000e+00 9.505676e-07 ; 0.314895 -9.505676e-07 2.577500e-06 1.444575e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 260 285 C_GB_1_Protein_34 N_GB_1_Protein_38 1 1.932932e-03 4.299720e-06 ; 0.361302 2.172366e-01 9.900041e-01 8.101475e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 260 286 C_GB_1_Protein_34 CA_GB_1_Protein_38 1 4.921106e-03 3.101861e-05 ; 0.429794 1.951835e-01 9.458437e-01 1.592705e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 260 287 C_GB_1_Protein_34 C_GB_1_Protein_38 1 5.275391e-03 3.230374e-05 ; 0.427727 2.153756e-01 5.261674e-01 4.157500e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 288 @@ -9700,10 +12549,6 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 C_GB_1_Protein_34 C_GB_1_Protein_39 1 3.662658e-03 1.501833e-05 ; 0.400071 2.233115e-01 6.821797e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 295 C_GB_1_Protein_34 O_GB_1_Protein_39 1 8.825536e-04 8.525155e-07 ; 0.314408 2.284125e-01 8.060979e-01 2.000750e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 260 296 C_GB_1_Protein_34 CA_GB_1_Protein_40 1 2.470874e-03 1.939283e-05 ; 0.445791 7.870461e-02 6.010922e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 260 298 - C_GB_1_Protein_34 CG_GB_1_Protein_40 1 0.000000e+00 2.657809e-06 ; 0.343065 -2.657809e-06 3.840325e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 300 - C_GB_1_Protein_34 OD1_GB_1_Protein_40 1 0.000000e+00 8.855956e-07 ; 0.313042 -8.855956e-07 3.819000e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 260 301 - C_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 7.676777e-07 ; 0.309337 -7.676777e-07 1.479850e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 260 302 - C_GB_1_Protein_34 CZ2_GB_1_Protein_43 1 0.000000e+00 4.357450e-06 ; 0.357495 -4.357450e-06 2.512500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 260 327 O_GB_1_Protein_34 O_GB_1_Protein_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 261 261 O_GB_1_Protein_34 CB_GB_1_Protein_35 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999278e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 261 264 O_GB_1_Protein_34 CG_GB_1_Protein_35 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.754429e-02 4.125828e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 261 265 @@ -9714,8 +12559,9 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 O_GB_1_Protein_34 N_GB_1_Protein_36 1 0.000000e+00 1.152814e-06 ; 0.319998 -1.152814e-06 9.992531e-01 6.164321e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 261 270 O_GB_1_Protein_34 CA_GB_1_Protein_36 1 0.000000e+00 4.492500e-06 ; 0.358405 -4.492500e-06 9.914229e-01 4.552892e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 261 271 O_GB_1_Protein_34 CB_GB_1_Protein_36 1 0.000000e+00 1.636214e-06 ; 0.329473 -1.636214e-06 4.141757e-03 1.158800e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 261 272 - O_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 261 274 - O_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 261 275 + O_GB_1_Protein_34 CG_GB_1_Protein_36 1 0.000000e+00 8.943829e-07 ; 0.313300 -8.943829e-07 0.000000e+00 1.045943e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 261 273 + O_GB_1_Protein_34 OD1_GB_1_Protein_36 1 0.000000e+00 1.077529e-05 ; 0.385510 -1.077529e-05 0.000000e+00 2.123237e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 261 274 + O_GB_1_Protein_34 OD2_GB_1_Protein_36 1 0.000000e+00 1.309980e-05 ; 0.391837 -1.309980e-05 0.000000e+00 2.077924e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 261 275 O_GB_1_Protein_34 C_GB_1_Protein_36 1 1.146864e-03 2.911602e-06 ; 0.369349 1.129359e-01 7.758770e-01 1.927085e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 261 276 O_GB_1_Protein_34 O_GB_1_Protein_36 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.087301e-01 8.320580e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 261 277 O_GB_1_Protein_34 N_GB_1_Protein_37 1 2.844094e-04 1.285159e-07 ; 0.277014 1.573516e-01 9.957131e-01 5.781835e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 261 278 @@ -9737,7 +12583,6 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 O_GB_1_Protein_34 CG2_GB_1_Protein_39 1 1.021763e-03 1.131305e-06 ; 0.321641 2.307067e-01 8.689405e-01 2.479450e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 261 294 O_GB_1_Protein_34 C_GB_1_Protein_39 1 1.599945e-03 2.767383e-06 ; 0.346466 2.312496e-01 8.845123e-01 1.932875e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 261 295 O_GB_1_Protein_34 O_GB_1_Protein_39 1 5.297370e-04 3.144906e-07 ; 0.289906 2.230760e-01 9.971608e-01 6.740775e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 261 296 - O_GB_1_Protein_34 CG_GB_1_Protein_40 1 0.000000e+00 9.316237e-07 ; 0.314367 -9.316237e-07 1.728850e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 261 300 O_GB_1_Protein_34 OD1_GB_1_Protein_40 1 1.482796e-03 6.904062e-06 ; 0.408637 7.961564e-02 6.192805e-03 4.472150e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 261 301 O_GB_1_Protein_34 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 261 302 O_GB_1_Protein_34 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 261 304 @@ -9770,23 +12615,25 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 N_GB_1_Protein_35 ND2_GB_1_Protein_35 1 0.000000e+00 3.297097e-06 ; 0.349283 -3.297097e-06 9.515147e-01 8.861254e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 262 267 N_GB_1_Protein_35 CA_GB_1_Protein_36 1 0.000000e+00 3.684259e-06 ; 0.352530 -3.684259e-06 9.999988e-01 9.999199e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 262 271 N_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 4.863412e-06 ; 0.360782 -4.863412e-06 7.523289e-01 1.973171e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 262 272 - N_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 4.409880e-07 ; 0.295372 -4.409880e-07 2.245000e-05 2.402524e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 262 274 + N_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 1.061079e-06 ; 0.317794 -1.061079e-06 0.000000e+00 4.458143e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 273 + N_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 2.886713e-07 ; 0.285124 -2.886713e-07 2.245000e-05 2.402524e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 262 274 + N_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 2.629089e-07 ; 0.282911 -2.629089e-07 0.000000e+00 2.063672e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 262 275 N_GB_1_Protein_35 C_GB_1_Protein_36 1 0.000000e+00 1.882884e-06 ; 0.333351 -1.882884e-06 3.923084e-01 5.464389e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 276 + N_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 3.295188e-07 ; 0.288286 -3.295188e-07 0.000000e+00 2.945736e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 262 277 N_GB_1_Protein_35 N_GB_1_Protein_37 1 1.680645e-03 4.816534e-06 ; 0.376886 1.466079e-01 8.845869e-01 7.300400e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 262 278 N_GB_1_Protein_35 CA_GB_1_Protein_37 1 6.475983e-03 6.487945e-05 ; 0.464302 1.616011e-01 7.160601e-01 3.618205e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 262 279 N_GB_1_Protein_35 CB_GB_1_Protein_37 1 2.790663e-03 2.206525e-05 ; 0.446341 8.823600e-02 1.480310e-02 8.250150e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 262 280 - N_GB_1_Protein_35 C_GB_1_Protein_37 1 0.000000e+00 1.917970e-06 ; 0.333864 -1.917970e-06 5.662750e-05 1.998350e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 284 + N_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 1.632684e-06 ; 0.329414 -1.632684e-06 0.000000e+00 8.634900e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 281 + N_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 5.573634e-07 ; 0.301193 -5.573634e-07 0.000000e+00 1.582112e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 262 282 + N_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 1.889840e-06 ; 0.333454 -1.889840e-06 0.000000e+00 3.218282e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 262 283 + N_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 4.879935e-07 ; 0.297875 -4.879935e-07 0.000000e+00 5.206525e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 262 285 N_GB_1_Protein_35 N_GB_1_Protein_38 1 2.596099e-03 9.470033e-06 ; 0.392348 1.779226e-01 1.544874e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 262 286 N_GB_1_Protein_35 CA_GB_1_Protein_38 1 4.769709e-03 3.612098e-05 ; 0.443144 1.574579e-01 7.908170e-02 3.473175e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 262 287 - N_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 2.526056e-06 ; 0.341615 -2.526056e-06 2.550000e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 288 N_GB_1_Protein_35 N_GB_1_Protein_39 1 2.051423e-03 7.445526e-06 ; 0.392019 1.413043e-01 4.661470e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 262 290 N_GB_1_Protein_35 CA_GB_1_Protein_39 1 7.402806e-03 7.106772e-05 ; 0.461012 1.927793e-01 2.511980e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 262 291 N_GB_1_Protein_35 CB_GB_1_Protein_39 1 6.577843e-03 5.686169e-05 ; 0.453026 1.902336e-01 2.311216e-01 1.028275e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 262 292 N_GB_1_Protein_35 C_GB_1_Protein_39 1 2.185888e-03 9.283218e-06 ; 0.402419 1.286760e-01 3.083660e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 295 N_GB_1_Protein_35 O_GB_1_Protein_39 1 9.805346e-04 1.264433e-06 ; 0.329918 1.900947e-01 2.300732e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 262 296 - N_GB_1_Protein_35 CG_GB_1_Protein_40 1 0.000000e+00 1.810703e-06 ; 0.332267 -1.810703e-06 9.784750e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 300 - N_GB_1_Protein_35 OD2_GB_1_Protein_40 1 0.000000e+00 4.330452e-07 ; 0.294925 -4.330452e-07 1.895125e-04 8.693750e-05 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 262 302 - N_GB_1_Protein_35 CZ2_GB_1_Protein_43 1 0.000000e+00 1.720720e-06 ; 0.330859 -1.720720e-06 1.548100e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 262 327 CA_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 3.951817e-05 ; 0.429602 -3.951817e-05 9.999989e-01 9.999905e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 263 272 CA_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 3.927167e-05 ; 0.429378 -3.927167e-05 3.730227e-01 7.672172e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 273 CA_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 1.616114e-05 ; 0.398755 -1.616114e-05 7.097354e-02 2.924371e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 263 274 @@ -9796,7 +12643,11 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CA_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 3.296174e-06 ; 0.349275 -3.296174e-06 9.999927e-01 4.429525e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 263 278 CA_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 2.176960e-05 ; 0.408778 -2.176960e-05 9.999971e-01 4.438506e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 263 279 CA_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 5.503722e-05 ; 0.441626 -5.503722e-05 6.023690e-01 1.335198e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 263 280 + CA_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 1.008236e-05 ; 0.383381 -1.008236e-05 0.000000e+00 3.674159e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 281 + CA_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 3.808771e-06 ; 0.353508 -3.808771e-06 0.000000e+00 3.077985e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 263 282 + CA_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 1.527927e-05 ; 0.396895 -1.527927e-05 0.000000e+00 6.148961e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 263 283 CA_GB_1_Protein_35 C_GB_1_Protein_37 1 4.301597e-03 4.619190e-05 ; 0.469702 1.001460e-01 9.294651e-01 3.508272e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 284 + CA_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 3.502888e-06 ; 0.351050 -3.502888e-06 0.000000e+00 3.512000e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 263 285 CA_GB_1_Protein_35 N_GB_1_Protein_38 1 1.547123e-03 4.675578e-06 ; 0.380235 1.279837e-01 9.998472e-01 1.517758e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 263 286 CA_GB_1_Protein_35 CA_GB_1_Protein_38 1 2.694782e-03 1.589855e-05 ; 0.425082 1.141904e-01 9.993562e-01 2.382324e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 263 287 CA_GB_1_Protein_35 C_GB_1_Protein_38 1 7.141255e-03 6.701658e-05 ; 0.459270 1.902422e-01 8.412986e-01 1.665272e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 288 @@ -9814,29 +12665,36 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CA_GB_1_Protein_35 CG_GB_1_Protein_40 1 2.037354e-03 1.315609e-05 ; 0.431529 7.887623e-02 1.172861e-02 8.879000e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 300 CA_GB_1_Protein_35 OD1_GB_1_Protein_40 1 6.068531e-04 9.395480e-07 ; 0.340126 9.799146e-02 1.129847e-02 4.574625e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 263 301 CA_GB_1_Protein_35 OD2_GB_1_Protein_40 1 6.668503e-04 1.322472e-06 ; 0.354454 8.406401e-02 1.084069e-02 6.925525e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 263 302 - CA_GB_1_Protein_35 CZ2_GB_1_Protein_43 1 0.000000e+00 1.397599e-05 ; 0.393957 -1.397599e-05 2.654900e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 263 327 CB_GB_1_Protein_35 CA_GB_1_Protein_36 1 0.000000e+00 2.593635e-05 ; 0.414788 -2.593635e-05 1.000000e+00 9.999944e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 271 CB_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 1.592625e-05 ; 0.398269 -1.592625e-05 9.335304e-01 4.934669e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 264 272 CB_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 1.388493e-05 ; 0.393742 -1.388493e-05 1.373959e-01 9.062839e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 273 CB_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 4.510674e-06 ; 0.358526 -4.510674e-06 4.770148e-02 3.861075e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 264 274 CB_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 5.023617e-06 ; 0.361758 -5.023617e-06 3.686345e-02 3.805826e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 264 275 CB_GB_1_Protein_35 C_GB_1_Protein_36 1 0.000000e+00 5.889598e-05 ; 0.444127 -5.889598e-05 4.079479e-02 6.501860e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 276 - CB_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 5.738202e-06 ; 0.365790 -5.738202e-06 1.449250e-05 1.186660e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 264 278 - CB_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 4.958660e-05 ; 0.437805 -4.958660e-05 7.017500e-06 1.519281e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 279 + CB_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 2.378526e-06 ; 0.339906 -2.378526e-06 0.000000e+00 3.200533e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 264 277 + CB_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 4.087732e-06 ; 0.355596 -4.087732e-06 1.449250e-05 1.186660e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 264 278 + CB_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 3.230260e-05 ; 0.422445 -3.230260e-05 7.017500e-06 1.519281e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 279 + CB_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 1.652952e-05 ; 0.399505 -1.652952e-05 0.000000e+00 7.964971e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 264 280 + CB_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 5.696675e-06 ; 0.365568 -5.696675e-06 0.000000e+00 3.242452e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 281 + CB_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 3.230791e-06 ; 0.348692 -3.230791e-06 0.000000e+00 2.638609e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 264 282 + CB_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 1.792066e-05 ; 0.402204 -1.792066e-05 0.000000e+00 4.430703e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 264 283 + CB_GB_1_Protein_35 C_GB_1_Protein_37 1 0.000000e+00 4.912322e-06 ; 0.361083 -4.912322e-06 0.000000e+00 3.412154e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 284 + CB_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 3.593139e-06 ; 0.351795 -3.593139e-06 0.000000e+00 3.649005e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 264 285 CB_GB_1_Protein_35 N_GB_1_Protein_38 1 0.000000e+00 3.237322e-06 ; 0.348751 -3.237322e-06 1.492295e-03 1.490054e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 264 286 CB_GB_1_Protein_35 CA_GB_1_Protein_38 1 0.000000e+00 2.147159e-04 ; 0.494677 -2.147159e-04 7.133386e-02 2.427832e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 264 287 CB_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 3.241125e-06 ; 0.348785 -3.241125e-06 4.888600e-04 5.005360e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 288 + CB_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 2.539106e-06 ; 0.341762 -2.539106e-06 0.000000e+00 3.370847e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 264 289 CB_GB_1_Protein_35 N_GB_1_Protein_39 1 0.000000e+00 3.724081e-06 ; 0.352846 -3.724081e-06 8.467100e-04 9.361375e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 264 290 CB_GB_1_Protein_35 CA_GB_1_Protein_39 1 0.000000e+00 4.419541e-04 ; 0.525349 -4.419541e-04 1.934762e-02 2.973100e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 291 CB_GB_1_Protein_35 CB_GB_1_Protein_39 1 0.000000e+00 2.138237e-05 ; 0.408167 -2.138237e-05 2.541375e-03 4.731330e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 292 - CB_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 1.273795e-05 ; 0.390923 -1.273795e-05 1.910425e-04 4.749677e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 264 293 + CB_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 1.142930e-05 ; 0.387408 -1.142930e-05 1.910425e-04 4.749677e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 264 293 + CB_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 1.090710e-05 ; 0.385901 -1.090710e-05 0.000000e+00 4.810880e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 264 294 CB_GB_1_Protein_35 C_GB_1_Protein_39 1 3.535725e-03 3.255660e-05 ; 0.457819 9.599704e-02 1.058468e-02 3.695600e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 295 CB_GB_1_Protein_35 O_GB_1_Protein_39 1 1.962651e-03 6.924430e-06 ; 0.390173 1.390727e-01 5.673410e-02 5.991425e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 264 296 - CB_GB_1_Protein_35 N_GB_1_Protein_40 1 0.000000e+00 4.563978e-06 ; 0.358877 -4.563978e-06 7.143250e-05 1.403150e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 264 297 CB_GB_1_Protein_35 CA_GB_1_Protein_40 1 4.887873e-03 7.557471e-05 ; 0.499125 7.903208e-02 1.793379e-02 1.350750e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 264 298 CB_GB_1_Protein_35 CB_GB_1_Protein_40 1 0.000000e+00 7.987527e-05 ; 0.455548 -7.987527e-05 8.223580e-03 1.199960e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 264 299 CB_GB_1_Protein_35 CG_GB_1_Protein_40 1 0.000000e+00 2.433602e-05 ; 0.412592 -2.433602e-05 4.541657e-03 1.119827e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 264 300 - CB_GB_1_Protein_35 NE1_GB_1_Protein_43 1 0.000000e+00 5.475081e-06 ; 0.364362 -5.475081e-06 1.616525e-04 0.000000e+00 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 264 324 + CB_GB_1_Protein_35 OH_GB_1_Protein_45 1 0.000000e+00 2.858051e-06 ; 0.345148 -2.858051e-06 0.000000e+00 5.622550e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 264 348 CG_GB_1_Protein_35 O_GB_1_Protein_35 1 0.000000e+00 1.186800e-06 ; 0.320773 -1.186800e-06 7.599691e-01 6.848301e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 269 CG_GB_1_Protein_35 N_GB_1_Protein_36 1 0.000000e+00 1.260981e-05 ; 0.390594 -1.260981e-05 7.110323e-01 7.908397e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 265 270 CG_GB_1_Protein_35 CA_GB_1_Protein_36 1 0.000000e+00 3.124953e-05 ; 0.421279 -3.124953e-05 2.023725e-01 4.258083e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 265 271 @@ -9844,10 +12702,24 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CG_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 1.150125e-06 ; 0.319935 -1.150125e-06 1.122935e-03 1.226765e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 273 CG_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 1.971344e-07 ; 0.276204 -1.971344e-07 2.278132e-03 5.956800e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 265 274 CG_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 3.991024e-07 ; 0.292925 -3.991024e-07 1.831842e-03 8.093912e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 265 275 - CG_GB_1_Protein_35 CA_GB_1_Protein_38 1 0.000000e+00 6.044258e-06 ; 0.367377 -6.044258e-06 3.170825e-04 1.068128e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 265 287 + CG_GB_1_Protein_35 C_GB_1_Protein_36 1 0.000000e+00 2.303359e-06 ; 0.338998 -2.303359e-06 0.000000e+00 1.380316e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 276 + CG_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 1.061972e-06 ; 0.317816 -1.061972e-06 0.000000e+00 1.313243e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 277 + CG_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 1.084778e-06 ; 0.318379 -1.084778e-06 0.000000e+00 1.923581e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 265 278 + CG_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 9.739905e-06 ; 0.382278 -9.739905e-06 0.000000e+00 3.080932e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 265 279 + CG_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 4.765819e-06 ; 0.360173 -4.765819e-06 0.000000e+00 2.267304e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 265 280 + CG_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 1.157603e-06 ; 0.320108 -1.157603e-06 0.000000e+00 6.830677e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 281 + CG_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 5.793390e-07 ; 0.302165 -5.793390e-07 0.000000e+00 9.369560e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 282 + CG_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 2.130182e-06 ; 0.336797 -2.130182e-06 0.000000e+00 1.629167e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 265 283 + CG_GB_1_Protein_35 C_GB_1_Protein_37 1 0.000000e+00 1.308215e-06 ; 0.323388 -1.308215e-06 0.000000e+00 4.730370e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 284 + CG_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 7.286996e-07 ; 0.307996 -7.286996e-07 0.000000e+00 9.715793e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 285 + CG_GB_1_Protein_35 N_GB_1_Protein_38 1 0.000000e+00 1.940497e-06 ; 0.334189 -1.940497e-06 0.000000e+00 4.148095e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 265 286 + CG_GB_1_Protein_35 CA_GB_1_Protein_38 1 0.000000e+00 5.742069e-06 ; 0.365810 -5.742069e-06 3.170825e-04 1.068128e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 265 287 + CG_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 2.721632e-06 ; 0.343745 -2.721632e-06 0.000000e+00 6.586400e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 288 + CG_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 9.222784e-07 ; 0.314103 -9.222784e-07 0.000000e+00 1.110447e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 289 CG_GB_1_Protein_35 CA_GB_1_Protein_39 1 0.000000e+00 1.619085e-04 ; 0.483176 -1.619085e-04 4.572375e-03 8.620125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 265 291 CG_GB_1_Protein_35 CB_GB_1_Protein_39 1 0.000000e+00 1.456520e-05 ; 0.395315 -1.456520e-05 7.909225e-04 1.929047e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 265 292 - CG_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 5.923213e-06 ; 0.366758 -5.923213e-06 3.790150e-04 2.657862e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 265 293 + CG_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 5.807390e-06 ; 0.366155 -5.807390e-06 3.790150e-04 2.657862e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 265 293 + CG_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 5.762872e-06 ; 0.365920 -5.762872e-06 0.000000e+00 2.472157e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 265 294 CG_GB_1_Protein_35 C_GB_1_Protein_39 1 2.325801e-03 1.235478e-05 ; 0.417712 1.094587e-01 1.644281e-02 2.168250e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 295 CG_GB_1_Protein_35 O_GB_1_Protein_39 1 1.080873e-03 1.836347e-06 ; 0.345433 1.590504e-01 8.331175e-02 3.845225e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 265 296 CG_GB_1_Protein_35 CA_GB_1_Protein_40 1 2.923619e-03 2.211358e-05 ; 0.443054 9.663230e-02 4.159252e-02 1.761195e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 265 298 @@ -9855,11 +12727,9 @@ CE2_GB_1_Protein_33 CG2_GB_1_Protein_39 1 0.000000e+00 4.741757e-06 ; 0.3600 CG_GB_1_Protein_35 CG_GB_1_Protein_40 1 1.220425e-03 4.218283e-06 ; 0.388840 8.827265e-02 1.115681e-02 6.210525e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 300 CG_GB_1_Protein_35 OD1_GB_1_Protein_40 1 5.763511e-04 9.859222e-07 ; 0.345827 8.423094e-02 9.444995e-03 6.001025e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 265 301 CG_GB_1_Protein_35 OD2_GB_1_Protein_40 1 5.661054e-04 8.703357e-07 ; 0.339728 9.205508e-02 9.303790e-03 2.672800e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 265 302 - CG_GB_1_Protein_35 C_GB_1_Protein_40 1 0.000000e+00 4.416051e-06 ; 0.357893 -4.416051e-06 2.112500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 303 - CG_GB_1_Protein_35 CD1_GB_1_Protein_43 1 0.000000e+00 2.842267e-06 ; 0.344989 -2.842267e-06 2.224925e-04 2.432700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 322 + CG_GB_1_Protein_35 CA_GB_1_Protein_41 1 0.000000e+00 6.563955e-06 ; 0.369911 -6.563955e-06 0.000000e+00 6.050050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 265 306 CG_GB_1_Protein_35 NE1_GB_1_Protein_43 1 8.364222e-04 2.314924e-06 ; 0.374701 7.555345e-02 5.422018e-03 0.000000e+00 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 265 324 CG_GB_1_Protein_35 CZ2_GB_1_Protein_43 1 1.425563e-03 5.320975e-06 ; 0.393853 9.548208e-02 1.040782e-02 3.922075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 327 - CG_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 3.773944e-06 ; 0.353237 -3.773944e-06 1.412500e-05 2.001075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 265 329 OD1_GB_1_Protein_35 OD1_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 266 OD1_GB_1_Protein_35 C_GB_1_Protein_35 1 0.000000e+00 1.591418e-06 ; 0.328712 -1.591418e-06 8.570888e-01 6.765803e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 268 OD1_GB_1_Protein_35 O_GB_1_Protein_35 1 0.000000e+00 1.796991e-06 ; 0.332057 -1.796991e-06 8.150905e-01 5.342059e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 269 @@ -9869,15 +12739,23 @@ OD1_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 1.826365e-06 ; 0.3325 OD1_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 4.637811e-07 ; 0.296615 -4.637811e-07 9.456075e-04 1.087591e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 273 OD1_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 1.043232e-05 ; 0.384472 -1.043232e-05 1.611014e-02 2.568993e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 266 274 OD1_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 2.691751e-06 ; 0.343428 -2.691751e-06 1.260352e-02 2.823711e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 266 275 -OD1_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 277 -OD1_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 282 -OD1_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 285 +OD1_GB_1_Protein_35 C_GB_1_Protein_36 1 0.000000e+00 8.304524e-07 ; 0.311370 -8.304524e-07 0.000000e+00 7.615987e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 276 +OD1_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 1.740351e-05 ; 0.401224 -1.740351e-05 0.000000e+00 1.950016e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 277 +OD1_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 7.803294e-07 ; 0.309758 -7.803294e-07 0.000000e+00 1.445367e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 266 278 +OD1_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 5.038002e-06 ; 0.361844 -5.038002e-06 0.000000e+00 2.659780e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 266 279 +OD1_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 6.959129e-06 ; 0.371717 -6.959129e-06 0.000000e+00 1.438387e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 266 280 +OD1_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 6.161067e-07 ; 0.303719 -6.161067e-07 0.000000e+00 5.483217e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 281 +OD1_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 7.226962e-06 ; 0.372889 -7.226962e-06 0.000000e+00 2.903365e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 282 +OD1_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 5.071752e-06 ; 0.362046 -5.071752e-06 0.000000e+00 1.126607e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 266 283 +OD1_GB_1_Protein_35 C_GB_1_Protein_37 1 0.000000e+00 5.972819e-07 ; 0.302934 -5.972819e-07 0.000000e+00 4.737008e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 284 +OD1_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 1.692480e-05 ; 0.400292 -1.692480e-05 0.000000e+00 1.944450e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 285 +OD1_GB_1_Protein_35 N_GB_1_Protein_38 1 0.000000e+00 6.066771e-07 ; 0.303328 -6.066771e-07 0.000000e+00 3.486357e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 266 286 OD1_GB_1_Protein_35 CA_GB_1_Protein_38 1 0.000000e+00 2.755871e-06 ; 0.344103 -2.755871e-06 4.627125e-04 5.968570e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 266 287 -OD1_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 1.300293e-06 ; 0.323224 -1.300293e-06 8.402500e-06 6.854475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 288 -OD1_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 3.922823e-06 ; 0.354378 -3.922823e-06 4.208300e-04 4.480863e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 289 -OD1_GB_1_Protein_35 N_GB_1_Protein_39 1 0.000000e+00 6.528705e-07 ; 0.305189 -6.528705e-07 2.865500e-05 1.270200e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 266 290 +OD1_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 8.703952e-07 ; 0.312591 -8.703952e-07 8.402500e-06 6.854475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 288 +OD1_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 3.890132e-06 ; 0.354131 -3.890132e-06 4.208300e-04 4.480863e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 289 OD1_GB_1_Protein_35 CA_GB_1_Protein_39 1 2.524998e-03 1.986043e-05 ; 0.445952 8.025523e-02 6.323775e-03 4.162175e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 266 291 -OD1_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 1.887979e-06 ; 0.333426 -1.887979e-06 1.895525e-04 1.350032e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 266 293 +OD1_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 1.715594e-06 ; 0.330776 -1.715594e-06 1.895525e-04 1.350032e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 266 293 +OD1_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 1.673910e-06 ; 0.330099 -1.673910e-06 0.000000e+00 1.090907e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 266 294 OD1_GB_1_Protein_35 C_GB_1_Protein_39 1 1.317281e-03 3.386185e-06 ; 0.370117 1.281108e-01 3.027162e-02 2.080400e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 295 OD1_GB_1_Protein_35 O_GB_1_Protein_39 1 5.742385e-04 4.988365e-07 ; 0.308895 1.652595e-01 4.564952e-01 2.046405e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 296 OD1_GB_1_Protein_35 CA_GB_1_Protein_40 1 1.303892e-03 3.410721e-06 ; 0.371194 1.246169e-01 7.978966e-02 1.352257e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 266 298 @@ -9885,13 +12763,13 @@ OD1_GB_1_Protein_35 CB_GB_1_Protein_40 1 7.405041e-04 1.326144e-06 ; 0.3484 OD1_GB_1_Protein_35 CG_GB_1_Protein_40 1 4.937478e-04 5.880213e-07 ; 0.325573 1.036471e-01 1.359535e-02 2.533150e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 300 OD1_GB_1_Protein_35 OD1_GB_1_Protein_40 1 4.889812e-04 4.545945e-07 ; 0.312408 1.314923e-01 1.189576e-01 1.609910e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 266 301 OD1_GB_1_Protein_35 OD2_GB_1_Protein_40 1 4.600225e-04 4.527562e-07 ; 0.315390 1.168514e-01 1.137004e-01 2.484437e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 266 302 -OD1_GB_1_Protein_35 C_GB_1_Protein_40 1 0.000000e+00 8.306564e-07 ; 0.311376 -8.306564e-07 4.420800e-04 2.838650e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 303 OD1_GB_1_Protein_35 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 304 -OD1_GB_1_Protein_35 O_GB_1_Protein_41 1 0.000000e+00 5.044828e-06 ; 0.361885 -5.044828e-06 2.422500e-06 1.997000e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 266 308 +OD1_GB_1_Protein_35 N_GB_1_Protein_41 1 0.000000e+00 4.968234e-07 ; 0.298321 -4.968234e-07 0.000000e+00 5.997750e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 266 305 +OD1_GB_1_Protein_35 CA_GB_1_Protein_41 1 0.000000e+00 2.086533e-06 ; 0.336216 -2.086533e-06 0.000000e+00 5.996875e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 266 306 +OD1_GB_1_Protein_35 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 308 OD1_GB_1_Protein_35 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 266 314 -OD1_GB_1_Protein_35 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 266 315 +OD1_GB_1_Protein_35 OE2_GB_1_Protein_42 1 0.000000e+00 2.513959e-06 ; 0.341478 -2.513959e-06 0.000000e+00 5.998725e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 266 315 OD1_GB_1_Protein_35 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 317 -OD1_GB_1_Protein_35 CD2_GB_1_Protein_43 1 0.000000e+00 1.416863e-06 ; 0.325545 -1.416863e-06 1.897500e-06 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 323 OD1_GB_1_Protein_35 NE1_GB_1_Protein_43 1 1.716970e-04 7.640939e-08 ; 0.276310 9.645371e-02 1.074403e-02 0.000000e+00 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 266 324 OD1_GB_1_Protein_35 CE2_GB_1_Protein_43 1 5.319526e-04 7.523508e-07 ; 0.335036 9.402978e-02 9.924797e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 325 OD1_GB_1_Protein_35 CZ2_GB_1_Protein_43 1 4.084061e-04 3.593839e-07 ; 0.309560 1.160288e-01 2.038648e-02 1.999425e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 266 327 @@ -9924,13 +12802,25 @@ ND2_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 4.054102e-05 ; 0.4305 ND2_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 6.186843e-06 ; 0.368091 -6.186843e-06 7.806030e-03 1.744026e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 273 ND2_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 5.593873e-07 ; 0.301284 -5.593873e-07 6.939422e-03 8.944415e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 267 274 ND2_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 2.019036e-07 ; 0.276755 -2.019036e-07 4.568052e-03 1.007519e-02 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 267 275 -ND2_GB_1_Protein_35 N_GB_1_Protein_38 1 0.000000e+00 6.045750e-06 ; 0.367385 -6.045750e-06 3.840000e-06 5.943867e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 267 286 +ND2_GB_1_Protein_35 C_GB_1_Protein_36 1 0.000000e+00 3.007675e-06 ; 0.346619 -3.007675e-06 0.000000e+00 9.917625e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 276 +ND2_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 4.758998e-06 ; 0.360130 -4.758998e-06 0.000000e+00 1.055303e-01 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 277 +ND2_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 1.468102e-06 ; 0.326510 -1.468102e-06 0.000000e+00 1.874765e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 267 278 +ND2_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 1.313833e-05 ; 0.391933 -1.313833e-05 0.000000e+00 4.932248e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 267 279 +ND2_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 1.118266e-05 ; 0.386704 -1.118266e-05 0.000000e+00 3.387049e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 267 280 +ND2_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 2.325338e-06 ; 0.339266 -2.325338e-06 0.000000e+00 1.674739e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 281 +ND2_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 2.067015e-06 ; 0.335953 -2.067015e-06 0.000000e+00 1.716889e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 282 +ND2_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 6.426061e-06 ; 0.369257 -6.426061e-06 0.000000e+00 2.238196e-02 0.004521 0.000458 2.596154e-06 0.496473 True md_ensemble 267 283 +ND2_GB_1_Protein_35 C_GB_1_Protein_37 1 0.000000e+00 4.438239e-06 ; 0.358042 -4.438239e-06 0.000000e+00 1.039689e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 284 +ND2_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 4.880222e-06 ; 0.360886 -4.880222e-06 0.000000e+00 1.177455e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 285 +ND2_GB_1_Protein_35 N_GB_1_Protein_38 1 0.000000e+00 5.108571e-06 ; 0.362264 -5.108571e-06 3.840000e-06 5.943867e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 267 286 ND2_GB_1_Protein_35 CA_GB_1_Protein_38 1 0.000000e+00 1.266203e-04 ; 0.473379 -1.266203e-04 5.713565e-03 1.222230e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 267 287 ND2_GB_1_Protein_35 C_GB_1_Protein_38 1 0.000000e+00 2.870236e-06 ; 0.345271 -2.870236e-06 1.254885e-03 2.814790e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 288 +ND2_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 1.014795e-06 ; 0.316615 -1.014795e-06 0.000000e+00 2.636447e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 289 ND2_GB_1_Protein_35 N_GB_1_Protein_39 1 0.000000e+00 1.562752e-06 ; 0.328214 -1.562752e-06 1.168082e-03 1.548785e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 267 290 ND2_GB_1_Protein_35 CA_GB_1_Protein_39 1 0.000000e+00 8.382222e-05 ; 0.457383 -8.382222e-05 2.451826e-02 3.571620e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 267 291 ND2_GB_1_Protein_35 CB_GB_1_Protein_39 1 0.000000e+00 4.614543e-06 ; 0.359206 -4.614543e-06 4.030765e-03 5.586640e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 267 292 -ND2_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 6.203959e-06 ; 0.368176 -6.203959e-06 3.785725e-04 4.211543e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 267 293 +ND2_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 6.087472e-06 ; 0.367595 -6.087472e-06 3.785725e-04 4.211543e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 267 293 +ND2_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 4.475564e-06 ; 0.358292 -4.475564e-06 0.000000e+00 5.305718e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 267 294 ND2_GB_1_Protein_35 C_GB_1_Protein_39 1 1.097345e-03 2.262609e-06 ; 0.356761 1.330506e-01 3.919948e-02 5.041325e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 295 ND2_GB_1_Protein_35 O_GB_1_Protein_39 1 2.064857e-04 8.431344e-08 ; 0.272375 1.264221e-01 7.142103e-02 1.141000e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 296 ND2_GB_1_Protein_35 N_GB_1_Protein_40 1 1.055363e-03 2.549357e-06 ; 0.366301 1.092227e-01 1.631636e-02 1.390000e-06 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 267 297 @@ -9940,10 +12830,12 @@ ND2_GB_1_Protein_35 CG_GB_1_Protein_40 1 4.694272e-04 5.972572e-07 ; 0.3291 ND2_GB_1_Protein_35 OD1_GB_1_Protein_40 1 1.239290e-04 4.250374e-08 ; 0.264571 9.033555e-02 2.637697e-02 1.372455e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 267 301 ND2_GB_1_Protein_35 OD2_GB_1_Protein_40 1 1.169401e-04 3.669342e-08 ; 0.260678 9.317053e-02 2.486864e-02 1.179338e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 267 302 ND2_GB_1_Protein_35 C_GB_1_Protein_40 1 1.471794e-03 6.395134e-06 ; 0.403956 8.468064e-02 7.309107e-03 2.818875e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 303 -ND2_GB_1_Protein_35 O_GB_1_Protein_41 1 0.000000e+00 1.051479e-06 ; 0.317553 -1.051479e-06 5.646250e-05 0.000000e+00 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 267 308 +ND2_GB_1_Protein_35 OE2_GB_1_Protein_42 1 0.000000e+00 6.916816e-07 ; 0.306661 -6.916816e-07 0.000000e+00 5.932725e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 267 315 ND2_GB_1_Protein_35 NE1_GB_1_Protein_43 1 1.056689e-03 3.133965e-06 ; 0.379045 8.907182e-02 8.438512e-03 3.401375e-04 0.004521 0.000458 1.977551e-06 0.485339 True md_ensemble 267 324 ND2_GB_1_Protein_35 CZ2_GB_1_Protein_43 1 1.058779e-03 3.014168e-06 ; 0.376467 9.297871e-02 9.589265e-03 4.002175e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 327 +ND2_GB_1_Protein_35 CZ3_GB_1_Protein_43 1 0.000000e+00 2.688917e-06 ; 0.343398 -2.688917e-06 0.000000e+00 6.000850e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 328 ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.343929 -2.739257e-06 4.702200e-04 7.157150e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 267 329 +ND2_GB_1_Protein_35 OH_GB_1_Protein_45 1 0.000000e+00 1.145538e-06 ; 0.319829 -1.145538e-06 0.000000e+00 4.704550e-04 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 267 348 C_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 1.064891e-05 ; 0.385131 -1.064891e-05 7.289504e-01 9.300590e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 268 273 C_GB_1_Protein_35 OD1_GB_1_Protein_36 1 0.000000e+00 3.147474e-06 ; 0.347934 -3.147474e-06 1.698514e-01 3.563670e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 268 274 C_GB_1_Protein_35 OD2_GB_1_Protein_36 1 0.000000e+00 2.870976e-06 ; 0.345278 -2.870976e-06 1.474278e-01 3.502338e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 268 275 @@ -9951,17 +12843,19 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 C_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 8.701223e-07 ; 0.312583 -8.701223e-07 1.000000e+00 9.791726e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 268 278 C_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 4.279895e-06 ; 0.356960 -4.279895e-06 9.999947e-01 8.750145e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 268 279 C_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 1.478706e-05 ; 0.395813 -1.478706e-05 3.262839e-01 2.385006e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 268 280 + C_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 2.017133e-06 ; 0.335270 -2.017133e-06 0.000000e+00 6.257657e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 268 281 + C_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 6.994341e-07 ; 0.306946 -6.994341e-07 0.000000e+00 4.571084e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 268 282 + C_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 3.339923e-06 ; 0.349659 -3.339923e-06 0.000000e+00 8.537162e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 268 283 C_GB_1_Protein_35 C_GB_1_Protein_37 1 1.498934e-03 6.457843e-06 ; 0.403383 8.697965e-02 9.526665e-01 5.532273e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 268 284 + C_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 6.311966e-07 ; 0.304332 -6.311966e-07 0.000000e+00 3.652897e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 268 285 C_GB_1_Protein_35 N_GB_1_Protein_38 1 4.963335e-04 5.336747e-07 ; 0.320074 1.154013e-01 9.991147e-01 2.289223e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 268 286 C_GB_1_Protein_35 CA_GB_1_Protein_38 1 1.605727e-03 5.412848e-06 ; 0.387221 1.190851e-01 9.935272e-01 2.017915e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 268 287 C_GB_1_Protein_35 C_GB_1_Protein_38 1 4.111892e-03 2.584137e-05 ; 0.429582 1.635716e-01 9.659534e-02 1.579000e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 268 288 + C_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 9.067079e-07 ; 0.313657 -9.067079e-07 0.000000e+00 9.607675e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 268 289 C_GB_1_Protein_35 N_GB_1_Protein_39 1 2.827095e-03 1.264374e-05 ; 0.405903 1.580321e-01 8.058152e-02 2.487900e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 268 290 C_GB_1_Protein_35 CA_GB_1_Protein_39 1 7.047565e-03 9.601092e-05 ; 0.488705 1.293295e-01 3.150309e-02 2.138825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 268 291 - C_GB_1_Protein_35 CA_GB_1_Protein_40 1 0.000000e+00 1.393999e-05 ; 0.393872 -1.393999e-05 2.711800e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 268 298 - C_GB_1_Protein_35 CB_GB_1_Protein_40 1 0.000000e+00 6.625086e-06 ; 0.370197 -6.625086e-06 3.213700e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 268 299 - C_GB_1_Protein_35 CG_GB_1_Protein_40 1 0.000000e+00 2.622737e-06 ; 0.342686 -2.622737e-06 4.260300e-04 1.684350e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 268 300 - C_GB_1_Protein_35 OD1_GB_1_Protein_40 1 0.000000e+00 6.723331e-07 ; 0.305937 -6.723331e-07 4.424575e-04 2.137225e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 268 301 - C_GB_1_Protein_35 OD2_GB_1_Protein_40 1 0.000000e+00 6.781645e-07 ; 0.306157 -6.781645e-07 4.137900e-04 2.000725e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 268 302 + C_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 5.302164e-06 ; 0.363388 -5.302164e-06 0.000000e+00 1.168252e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 268 293 + C_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 5.613554e-06 ; 0.365121 -5.613554e-06 0.000000e+00 1.938952e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 268 294 O_GB_1_Protein_35 O_GB_1_Protein_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 269 269 O_GB_1_Protein_35 CB_GB_1_Protein_36 1 0.000000e+00 3.267543e-05 ; 0.422849 -3.267543e-05 1.000000e+00 9.999633e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 269 272 O_GB_1_Protein_35 CG_GB_1_Protein_36 1 0.000000e+00 7.480253e-06 ; 0.373961 -7.480253e-06 2.624734e-02 2.343989e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 269 273 @@ -9971,8 +12865,10 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 O_GB_1_Protein_35 O_GB_1_Protein_36 1 0.000000e+00 5.177282e-06 ; 0.362667 -5.177282e-06 9.999886e-01 9.570046e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 269 277 O_GB_1_Protein_35 N_GB_1_Protein_37 1 0.000000e+00 1.230179e-06 ; 0.321734 -1.230179e-06 9.973741e-01 7.898290e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 269 278 O_GB_1_Protein_35 CA_GB_1_Protein_37 1 0.000000e+00 4.807778e-06 ; 0.360436 -4.807778e-06 9.813739e-01 6.280469e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 269 279 - O_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 3.600082e-06 ; 0.351851 -3.600082e-06 4.832250e-05 2.415828e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 269 280 - O_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 269 282 + O_GB_1_Protein_35 CB_GB_1_Protein_37 1 0.000000e+00 3.010778e-06 ; 0.346649 -3.010778e-06 4.832250e-05 2.415828e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 269 280 + O_GB_1_Protein_35 CG_GB_1_Protein_37 1 0.000000e+00 1.022841e-06 ; 0.316823 -1.022841e-06 0.000000e+00 1.262891e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 269 281 + O_GB_1_Protein_35 OD1_GB_1_Protein_37 1 0.000000e+00 1.694051e-05 ; 0.400323 -1.694051e-05 0.000000e+00 2.673126e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 269 282 + O_GB_1_Protein_35 ND2_GB_1_Protein_37 1 0.000000e+00 4.024309e-06 ; 0.355133 -4.024309e-06 0.000000e+00 1.232898e-01 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 269 283 O_GB_1_Protein_35 C_GB_1_Protein_37 1 8.307589e-04 1.971825e-06 ; 0.365229 8.750271e-02 7.435493e-01 4.244626e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 269 284 O_GB_1_Protein_35 O_GB_1_Protein_37 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.050773e-02 1.143021e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 269 285 O_GB_1_Protein_35 N_GB_1_Protein_38 1 1.562326e-04 5.577588e-08 ; 0.266346 1.094050e-01 9.840150e-01 2.743379e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 269 286 @@ -9980,10 +12876,10 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 O_GB_1_Protein_35 C_GB_1_Protein_38 1 1.606302e-03 4.974732e-06 ; 0.381789 1.296656e-01 1.487203e-01 2.136675e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 269 288 O_GB_1_Protein_35 O_GB_1_Protein_38 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.832635e-03 1.039861e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 269 289 O_GB_1_Protein_35 N_GB_1_Protein_39 1 9.094571e-04 2.059533e-06 ; 0.362380 1.004004e-01 2.506162e-02 9.381100e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 269 290 - O_GB_1_Protein_35 CB_GB_1_Protein_39 1 0.000000e+00 6.065190e-06 ; 0.367483 -6.065190e-06 8.672250e-05 2.986605e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 269 292 + O_GB_1_Protein_35 CB_GB_1_Protein_39 1 0.000000e+00 5.166750e-06 ; 0.362606 -5.166750e-06 8.672250e-05 2.986605e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 269 292 + O_GB_1_Protein_35 CG1_GB_1_Protein_39 1 0.000000e+00 1.813777e-06 ; 0.332314 -1.813777e-06 0.000000e+00 2.230242e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 269 293 + O_GB_1_Protein_35 CG2_GB_1_Protein_39 1 0.000000e+00 1.883595e-06 ; 0.333362 -1.883595e-06 0.000000e+00 3.186980e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 269 294 O_GB_1_Protein_35 O_GB_1_Protein_39 1 1.555878e-03 7.565976e-06 ; 0.411606 7.998820e-02 2.049584e-02 1.496172e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 269 296 - O_GB_1_Protein_35 CA_GB_1_Protein_40 1 0.000000e+00 4.829759e-06 ; 0.360573 -4.829759e-06 1.308475e-04 1.565250e-05 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 269 298 - O_GB_1_Protein_35 CB_GB_1_Protein_40 1 0.000000e+00 2.404701e-06 ; 0.340216 -2.404701e-06 1.037375e-04 3.613000e-05 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 269 299 O_GB_1_Protein_35 CG_GB_1_Protein_40 1 0.000000e+00 8.740224e-07 ; 0.312699 -8.740224e-07 5.668700e-04 8.782300e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 269 300 O_GB_1_Protein_35 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 269 301 O_GB_1_Protein_35 OD2_GB_1_Protein_40 1 0.000000e+00 2.440884e-06 ; 0.340640 -2.440884e-06 4.219240e-03 4.388410e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 269 302 @@ -10017,11 +12913,16 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 N_GB_1_Protein_36 OD2_GB_1_Protein_36 1 0.000000e+00 2.242109e-06 ; 0.338237 -2.242109e-06 4.746608e-01 7.536501e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 270 275 N_GB_1_Protein_36 CA_GB_1_Protein_37 1 0.000000e+00 2.604886e-06 ; 0.342491 -2.604886e-06 1.000000e+00 9.998625e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 270 279 N_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 4.699891e-06 ; 0.359755 -4.699891e-06 7.151101e-01 1.905236e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 270 280 - N_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 1.445154e-06 ; 0.326082 -1.445154e-06 3.134500e-05 2.090989e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 270 281 + N_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 9.193324e-07 ; 0.314019 -9.193324e-07 3.134500e-05 2.090989e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 270 281 + N_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 3.104761e-07 ; 0.286859 -3.104761e-07 0.000000e+00 1.624459e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 270 282 N_GB_1_Protein_36 ND2_GB_1_Protein_37 1 0.000000e+00 4.957179e-06 ; 0.361357 -4.957179e-06 4.336141e-02 3.021035e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 270 283 N_GB_1_Protein_36 C_GB_1_Protein_37 1 1.665980e-03 7.873587e-06 ; 0.409654 8.812660e-02 5.475280e-01 3.062458e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 270 284 + N_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 2.622096e-07 ; 0.282849 -2.622096e-07 0.000000e+00 1.254534e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 270 285 N_GB_1_Protein_36 N_GB_1_Protein_38 1 1.276341e-03 2.966966e-06 ; 0.363963 1.372655e-01 9.523830e-01 1.067039e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 270 286 N_GB_1_Protein_36 CA_GB_1_Protein_38 1 4.671351e-03 3.402783e-05 ; 0.440283 1.603211e-01 2.414808e-01 1.272375e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 270 287 + N_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 8.545892e-06 ; 0.378135 -8.545892e-06 0.000000e+00 1.226100e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 270 292 + N_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 3.053804e-06 ; 0.347059 -3.053804e-06 0.000000e+00 1.093932e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 270 293 + N_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 3.203946e-06 ; 0.348450 -3.203946e-06 0.000000e+00 1.666432e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 270 294 CA_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 4.515951e-05 ; 0.434406 -4.515951e-05 9.999984e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 271 280 CA_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 1.507412e-05 ; 0.396448 -1.507412e-05 9.955578e-01 6.387763e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 271 281 CA_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 2.065445e-05 ; 0.406991 -2.065445e-05 6.055557e-02 3.194579e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 271 282 @@ -10030,13 +12931,53 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 CA_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 4.766806e-06 ; 0.360179 -4.766806e-06 5.809975e-04 6.267225e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 271 285 CA_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 3.272178e-06 ; 0.349062 -3.272178e-06 1.000000e+00 4.916602e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 271 286 CA_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 2.047111e-05 ; 0.406688 -2.047111e-05 9.950041e-01 2.666001e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 271 287 + CA_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 7.020785e-06 ; 0.371991 -7.020785e-06 0.000000e+00 1.538256e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 271 288 + CA_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 3.031524e-06 ; 0.346847 -3.031524e-06 0.000000e+00 3.617786e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 271 289 + CA_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 9.515004e-06 ; 0.381535 -9.515004e-06 0.000000e+00 3.279195e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 271 290 + CA_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 3.688793e-05 ; 0.427143 -3.688793e-05 0.000000e+00 1.591991e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 271 291 + CA_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 5.443307e-05 ; 0.441220 -5.443307e-05 0.000000e+00 4.889993e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 271 292 + CA_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 2.097907e-05 ; 0.407520 -2.097907e-05 0.000000e+00 3.119641e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 271 293 + CA_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 3.329574e-05 ; 0.423512 -3.329574e-05 0.000000e+00 4.443174e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 271 294 + CA_GB_1_Protein_36 C_GB_1_Protein_39 1 0.000000e+00 1.431261e-05 ; 0.394739 -1.431261e-05 0.000000e+00 9.617825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 271 295 + CA_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 5.119053e-06 ; 0.362326 -5.119053e-06 0.000000e+00 2.734185e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 271 296 + CA_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 8.176456e-05 ; 0.456437 -8.176456e-05 0.000000e+00 3.063357e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 271 298 + CA_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 4.079194e-05 ; 0.430739 -4.079194e-05 0.000000e+00 4.008247e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 271 299 + CA_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 5.872994e-06 ; 0.366498 -5.872994e-06 0.000000e+00 4.713507e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 271 300 + CA_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 1.674079e-06 ; 0.330102 -1.674079e-06 0.000000e+00 4.587507e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 271 301 + CA_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 1.603185e-06 ; 0.328914 -1.603185e-06 0.000000e+00 4.964677e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 271 302 + CA_GB_1_Protein_36 CA_GB_1_Protein_41 1 0.000000e+00 3.385628e-05 ; 0.424102 -3.385628e-05 0.000000e+00 7.497450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 271 306 CB_GB_1_Protein_36 CA_GB_1_Protein_37 1 0.000000e+00 2.835523e-05 ; 0.417881 -2.835523e-05 9.999948e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 272 279 CB_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 1.305629e-05 ; 0.391728 -1.305629e-05 9.788793e-01 5.923543e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 280 CB_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 7.698896e-06 ; 0.374860 -7.698896e-06 7.634699e-01 8.149025e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 281 CB_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 5.411447e-06 ; 0.364007 -5.411447e-06 2.936224e-02 4.506400e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 272 282 CB_GB_1_Protein_36 ND2_GB_1_Protein_37 1 9.186130e-04 2.470258e-06 ; 0.372908 8.540098e-02 9.482032e-01 5.798264e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 272 283 CB_GB_1_Protein_36 C_GB_1_Protein_37 1 0.000000e+00 8.107103e-05 ; 0.456113 -8.107103e-05 8.739922e-03 5.871913e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 284 - CB_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 5.108167e-06 ; 0.362261 -5.108167e-06 8.569000e-05 1.606704e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 272 286 + CB_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 2.235304e-06 ; 0.338152 -2.235304e-06 0.000000e+00 2.039466e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 272 285 + CB_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 4.307270e-06 ; 0.357150 -4.307270e-06 8.569000e-05 1.606704e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 272 286 + CB_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 1.430012e-05 ; 0.394710 -1.430012e-05 0.000000e+00 1.197929e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 287 + CB_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 4.229848e-06 ; 0.356610 -4.229848e-06 0.000000e+00 2.146097e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 288 + CB_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 5.618425e-06 ; 0.365147 -5.618425e-06 0.000000e+00 3.898295e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 272 289 + CB_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 4.675877e-06 ; 0.359602 -4.675877e-06 0.000000e+00 3.704690e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 272 290 + CB_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 2.087565e-05 ; 0.407352 -2.087565e-05 0.000000e+00 2.003487e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 272 291 + CB_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 4.325605e-05 ; 0.432850 -4.325605e-05 0.000000e+00 4.659568e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 272 292 + CB_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 1.503242e-05 ; 0.396356 -1.503242e-05 0.000000e+00 3.104057e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 272 293 + CB_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 3.562972e-05 ; 0.425910 -3.562972e-05 0.000000e+00 4.087254e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 272 294 + CB_GB_1_Protein_36 C_GB_1_Protein_39 1 0.000000e+00 7.150020e-06 ; 0.372557 -7.150020e-06 0.000000e+00 1.232407e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 295 + CB_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 9.676577e-06 ; 0.382070 -9.676577e-06 0.000000e+00 4.867627e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 272 296 + CB_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 2.012094e-05 ; 0.406104 -2.012094e-05 0.000000e+00 9.306382e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 272 298 + CB_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 1.965963e-05 ; 0.405320 -1.965963e-05 0.000000e+00 8.522195e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 299 + CB_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 6.715077e-06 ; 0.370613 -6.715077e-06 0.000000e+00 1.477467e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 300 + CB_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 4.606561e-06 ; 0.359155 -4.606561e-06 0.000000e+00 1.094722e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 272 301 + CB_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 3.126341e-06 ; 0.347739 -3.126341e-06 0.000000e+00 1.394816e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 272 302 + CB_GB_1_Protein_36 C_GB_1_Protein_40 1 0.000000e+00 6.543910e-06 ; 0.369817 -6.543910e-06 0.000000e+00 5.904600e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 303 + CB_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 2.166149e-06 ; 0.337267 -2.166149e-06 0.000000e+00 8.125150e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 272 304 + CB_GB_1_Protein_36 CA_GB_1_Protein_41 1 0.000000e+00 1.901757e-05 ; 0.404200 -1.901757e-05 0.000000e+00 2.720065e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 306 + CB_GB_1_Protein_36 CB_GB_1_Protein_42 1 0.000000e+00 1.583304e-05 ; 0.398074 -1.583304e-05 0.000000e+00 5.568675e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 311 + CB_GB_1_Protein_36 CG_GB_1_Protein_42 1 0.000000e+00 1.656336e-05 ; 0.399573 -1.656336e-05 0.000000e+00 8.011675e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 272 312 + CB_GB_1_Protein_36 CD_GB_1_Protein_42 1 0.000000e+00 6.623707e-06 ; 0.370190 -6.623707e-06 0.000000e+00 6.505225e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 313 + CB_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 1.694777e-06 ; 0.330440 -1.694777e-06 0.000000e+00 6.161625e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 272 315 + CB_GB_1_Protein_36 CD1_GB_1_Protein_43 1 0.000000e+00 6.557068e-06 ; 0.369879 -6.557068e-06 0.000000e+00 5.999675e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 272 322 + CB_GB_1_Protein_36 NE1_GB_1_Protein_43 1 0.000000e+00 5.363776e-06 ; 0.363738 -5.363776e-06 0.000000e+00 1.084765e-03 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 272 324 CG_GB_1_Protein_36 O_GB_1_Protein_36 1 0.000000e+00 7.914606e-07 ; 0.310124 -7.914606e-07 9.176900e-01 6.243973e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 277 CG_GB_1_Protein_36 N_GB_1_Protein_37 1 0.000000e+00 1.066617e-05 ; 0.385183 -1.066617e-05 8.181817e-01 7.822033e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 273 278 CG_GB_1_Protein_36 CA_GB_1_Protein_37 1 0.000000e+00 3.462928e-05 ; 0.424900 -3.462928e-05 6.049759e-01 3.380865e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 273 279 @@ -10044,26 +12985,72 @@ ND2_GB_1_Protein_35 CH2_GB_1_Protein_43 1 0.000000e+00 2.739257e-06 ; 0.3439 CG_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 6.028943e-06 ; 0.367299 -6.028943e-06 6.121980e-02 1.460208e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 281 CG_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 2.614870e-06 ; 0.342600 -2.614870e-06 5.536557e-03 1.051705e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 282 CG_GB_1_Protein_36 ND2_GB_1_Protein_37 1 1.274915e-03 4.589943e-06 ; 0.391490 8.853099e-02 2.660694e-01 1.468629e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 273 283 + CG_GB_1_Protein_36 C_GB_1_Protein_37 1 0.000000e+00 2.255382e-06 ; 0.338404 -2.255382e-06 0.000000e+00 1.022239e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 284 + CG_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 7.717565e-07 ; 0.309473 -7.717565e-07 0.000000e+00 5.986426e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 285 + CG_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 1.692888e-06 ; 0.330409 -1.692888e-06 0.000000e+00 3.885200e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 273 286 + CG_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 5.784437e-06 ; 0.366034 -5.784437e-06 0.000000e+00 3.538878e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 273 287 + CG_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 3.254151e-06 ; 0.348902 -3.254151e-06 0.000000e+00 3.184235e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 288 + CG_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 4.629756e-07 ; 0.296572 -4.629756e-07 0.000000e+00 8.440267e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 289 + CG_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 1.615763e-05 ; 0.398748 -1.615763e-05 0.000000e+00 2.852002e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 273 291 + CG_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 1.136109e-05 ; 0.387215 -1.136109e-05 0.000000e+00 1.769534e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 273 292 + CG_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 8.148054e-06 ; 0.376635 -8.148054e-06 0.000000e+00 1.232248e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 273 293 + CG_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 6.957874e-06 ; 0.371712 -6.957874e-06 0.000000e+00 1.984752e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 273 294 + CG_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 9.750609e-07 ; 0.315563 -9.750609e-07 0.000000e+00 1.814067e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 296 + CG_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 1.627902e-05 ; 0.398996 -1.627902e-05 0.000000e+00 3.063445e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 273 298 + CG_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 8.062609e-06 ; 0.376305 -8.062609e-06 0.000000e+00 3.731692e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 273 299 + CG_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 1.192985e-06 ; 0.320912 -1.192985e-06 0.000000e+00 6.286090e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 300 + CG_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 3.738628e-07 ; 0.291335 -3.738628e-07 0.000000e+00 5.338287e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 273 301 + CG_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 6.263025e-07 ; 0.304134 -6.263025e-07 0.000000e+00 5.750902e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 273 302 + CG_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 8.553408e-07 ; 0.312137 -8.553408e-07 0.000000e+00 5.959075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 273 304 + CG_GB_1_Protein_36 CA_GB_1_Protein_41 1 0.000000e+00 7.544936e-06 ; 0.374229 -7.544936e-06 0.000000e+00 1.990530e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 273 306 + CG_GB_1_Protein_36 CG_GB_1_Protein_42 1 0.000000e+00 6.714283e-06 ; 0.370610 -6.714283e-06 0.000000e+00 7.261350e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 273 312 + CG_GB_1_Protein_36 CD_GB_1_Protein_42 1 0.000000e+00 2.647786e-06 ; 0.342957 -2.647786e-06 0.000000e+00 5.293550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 313 + CG_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 6.819756e-07 ; 0.306300 -6.819756e-07 0.000000e+00 5.287225e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 273 314 + CG_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 6.958339e-07 ; 0.306814 -6.958339e-07 0.000000e+00 6.199600e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 273 315 + CG_GB_1_Protein_36 NE1_GB_1_Protein_43 1 0.000000e+00 2.048138e-06 ; 0.335696 -2.048138e-06 0.000000e+00 5.999150e-04 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 273 324 + CG_GB_1_Protein_36 CE2_GB_1_Protein_43 1 0.000000e+00 2.690141e-06 ; 0.343411 -2.690141e-06 0.000000e+00 6.000375e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 325 + CG_GB_1_Protein_36 CZ2_GB_1_Protein_43 1 0.000000e+00 2.793582e-06 ; 0.344493 -2.793582e-06 0.000000e+00 8.149175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 327 + CG_GB_1_Protein_36 CH2_GB_1_Protein_43 1 0.000000e+00 2.689968e-06 ; 0.343409 -2.689968e-06 0.000000e+00 5.997300e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 273 329 OD1_GB_1_Protein_36 OD1_GB_1_Protein_36 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 274 OD1_GB_1_Protein_36 OD2_GB_1_Protein_36 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 275 OD1_GB_1_Protein_36 C_GB_1_Protein_36 1 0.000000e+00 1.142378e-06 ; 0.319755 -1.142378e-06 7.940177e-01 5.091452e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 276 OD1_GB_1_Protein_36 O_GB_1_Protein_36 1 0.000000e+00 1.125450e-06 ; 0.319358 -1.125450e-06 7.919529e-01 3.794299e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 277 OD1_GB_1_Protein_36 N_GB_1_Protein_37 1 0.000000e+00 7.770095e-06 ; 0.375148 -7.770095e-06 6.270969e-02 1.710093e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 274 278 OD1_GB_1_Protein_36 CA_GB_1_Protein_37 1 0.000000e+00 2.153496e-05 ; 0.408409 -2.153496e-05 5.034146e-02 1.320554e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 274 279 -OD1_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 1.176629e-06 ; 0.320543 -1.176629e-06 4.425925e-04 1.780455e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 280 +OD1_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 1.169547e-06 ; 0.320382 -1.169547e-06 4.425925e-04 1.780455e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 280 OD1_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 3.693999e-06 ; 0.352607 -3.693999e-06 1.760607e-02 7.070030e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 281 OD1_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 2.322975e-05 ; 0.410995 -2.322975e-05 5.800530e-02 2.154357e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 282 OD1_GB_1_Protein_36 ND2_GB_1_Protein_37 1 0.000000e+00 7.194794e-07 ; 0.307670 -7.194794e-07 8.279395e-02 9.892355e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 274 283 -OD1_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 285 -OD1_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 289 -OD1_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 296 -OD1_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 301 -OD1_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 302 -OD1_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 304 -OD1_GB_1_Protein_36 O_GB_1_Protein_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 308 -OD1_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 314 -OD1_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 274 315 -OD1_GB_1_Protein_36 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 317 +OD1_GB_1_Protein_36 C_GB_1_Protein_37 1 0.000000e+00 7.633398e-07 ; 0.309191 -7.633398e-07 0.000000e+00 4.252874e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 284 +OD1_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 9.390147e-06 ; 0.381115 -9.390147e-06 0.000000e+00 1.007076e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 285 +OD1_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 7.660815e-07 ; 0.309283 -7.660815e-07 0.000000e+00 2.364545e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 274 286 +OD1_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 3.289495e-06 ; 0.349216 -3.289495e-06 0.000000e+00 2.281541e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 287 +OD1_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 8.350846e-07 ; 0.311514 -8.350846e-07 0.000000e+00 3.069420e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 288 +OD1_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 6.628983e-06 ; 0.370215 -6.628983e-06 0.000000e+00 2.145687e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 289 +OD1_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 3.926366e-07 ; 0.292527 -3.926366e-07 0.000000e+00 4.966075e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 274 290 +OD1_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 4.239510e-06 ; 0.356678 -4.239510e-06 0.000000e+00 3.403090e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 274 291 +OD1_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 5.269326e-06 ; 0.363200 -5.269326e-06 0.000000e+00 9.833237e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 274 292 +OD1_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 5.664549e-06 ; 0.365396 -5.664549e-06 0.000000e+00 6.423210e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 274 293 +OD1_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 4.008493e-06 ; 0.355016 -4.008493e-06 0.000000e+00 8.696615e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 274 294 +OD1_GB_1_Protein_36 C_GB_1_Protein_39 1 0.000000e+00 7.418079e-07 ; 0.308454 -7.418079e-07 0.000000e+00 1.051280e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 295 +OD1_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 5.886410e-06 ; 0.366568 -5.886410e-06 0.000000e+00 5.941585e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 296 +OD1_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 4.007287e-06 ; 0.355008 -4.007287e-06 0.000000e+00 2.000870e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 274 298 +OD1_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 2.014452e-06 ; 0.335233 -2.014452e-06 0.000000e+00 2.779543e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 299 +OD1_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 8.264306e-07 ; 0.311244 -8.264306e-07 0.000000e+00 2.778967e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 300 +OD1_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 7.413141e-06 ; 0.373680 -7.413141e-06 0.000000e+00 1.670290e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 274 301 +OD1_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 1.186472e-05 ; 0.388617 -1.186472e-05 0.000000e+00 1.457063e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 274 302 +OD1_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 2.945940e-06 ; 0.346021 -2.945940e-06 0.000000e+00 2.355577e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 304 +OD1_GB_1_Protein_36 CA_GB_1_Protein_41 1 0.000000e+00 1.920667e-06 ; 0.333904 -1.920667e-06 0.000000e+00 1.786590e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 306 +OD1_GB_1_Protein_36 O_GB_1_Protein_41 1 0.000000e+00 2.678485e-06 ; 0.343287 -2.678485e-06 0.000000e+00 1.009967e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 308 +OD1_GB_1_Protein_36 CG_GB_1_Protein_42 1 0.000000e+00 1.750090e-06 ; 0.331326 -1.750090e-06 0.000000e+00 7.996575e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 274 312 +OD1_GB_1_Protein_36 CD_GB_1_Protein_42 1 0.000000e+00 6.889349e-07 ; 0.306560 -6.889349e-07 0.000000e+00 5.727250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 313 +OD1_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 2.191479e-06 ; 0.337594 -2.191479e-06 0.000000e+00 1.106225e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 274 314 +OD1_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 2.248658e-06 ; 0.338319 -2.248658e-06 0.000000e+00 1.383500e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 274 315 +OD1_GB_1_Protein_36 O_GB_1_Protein_42 1 0.000000e+00 2.567268e-06 ; 0.342076 -2.567268e-06 0.000000e+00 7.101775e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 274 317 +OD1_GB_1_Protein_36 CD1_GB_1_Protein_43 1 0.000000e+00 6.929981e-07 ; 0.306710 -6.929981e-07 0.000000e+00 6.000900e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 322 +OD1_GB_1_Protein_36 CZ2_GB_1_Protein_43 1 0.000000e+00 6.795824e-07 ; 0.306211 -6.795824e-07 0.000000e+00 5.143850e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 327 +OD1_GB_1_Protein_36 CZ3_GB_1_Protein_43 1 0.000000e+00 6.863556e-07 ; 0.306464 -6.863556e-07 0.000000e+00 5.560050e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 328 +OD1_GB_1_Protein_36 CH2_GB_1_Protein_43 1 0.000000e+00 7.020478e-07 ; 0.307042 -7.020478e-07 0.000000e+00 6.658300e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 274 329 OD1_GB_1_Protein_36 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 331 OD1_GB_1_Protein_36 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 338 OD1_GB_1_Protein_36 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 350 @@ -10094,16 +13081,35 @@ OD2_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 1.134110e-06 ; 0.3195 OD2_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 1.625645e-06 ; 0.329295 -1.625645e-06 1.891673e-02 8.188510e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 281 OD2_GB_1_Protein_36 OD1_GB_1_Protein_37 1 0.000000e+00 1.778404e-05 ; 0.401947 -1.778404e-05 6.239137e-02 2.195004e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 275 282 OD2_GB_1_Protein_36 ND2_GB_1_Protein_37 1 2.948666e-04 3.078915e-07 ; 0.318514 7.059818e-02 9.007939e-02 8.940862e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 275 283 -OD2_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 285 -OD2_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 289 -OD2_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 296 -OD2_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 275 301 -OD2_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 275 302 -OD2_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 304 +OD2_GB_1_Protein_36 C_GB_1_Protein_37 1 0.000000e+00 5.589466e-07 ; 0.301264 -5.589466e-07 0.000000e+00 3.986542e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 284 +OD2_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 8.573635e-06 ; 0.378237 -8.573635e-06 0.000000e+00 9.305893e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 275 285 +OD2_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 1.391895e-06 ; 0.325063 -1.391895e-06 0.000000e+00 2.236405e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 275 286 +OD2_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 4.490237e-06 ; 0.358390 -4.490237e-06 0.000000e+00 2.263883e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 275 287 +OD2_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 8.432317e-07 ; 0.311766 -8.432317e-07 0.000000e+00 3.370545e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 288 +OD2_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 8.089672e-06 ; 0.376410 -8.089672e-06 0.000000e+00 2.020686e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 275 289 +OD2_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 4.124878e-07 ; 0.293732 -4.124878e-07 0.000000e+00 7.356150e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 275 290 +OD2_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 3.997690e-06 ; 0.354937 -3.997690e-06 0.000000e+00 1.957430e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 275 291 +OD2_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 5.259806e-06 ; 0.363146 -5.259806e-06 0.000000e+00 9.036122e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 275 292 +OD2_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 7.642907e-06 ; 0.374632 -7.642907e-06 0.000000e+00 6.518382e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 275 293 +OD2_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 4.015083e-06 ; 0.355065 -4.015083e-06 0.000000e+00 9.044210e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 275 294 +OD2_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 5.681097e-06 ; 0.365485 -5.681097e-06 0.000000e+00 4.561372e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 275 296 +OD2_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 3.836636e-06 ; 0.353722 -3.836636e-06 0.000000e+00 1.354317e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 275 298 +OD2_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 1.968827e-06 ; 0.334593 -1.968827e-06 0.000000e+00 2.241782e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 275 299 +OD2_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 8.317552e-07 ; 0.311410 -8.317552e-07 0.000000e+00 2.954245e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 300 +OD2_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 7.377438e-06 ; 0.373530 -7.377438e-06 0.000000e+00 1.424340e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 275 301 +OD2_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 5.959984e-06 ; 0.366947 -5.959984e-06 0.000000e+00 1.375487e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 275 302 +OD2_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 2.905462e-06 ; 0.345622 -2.905462e-06 0.000000e+00 2.072207e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 275 304 +OD2_GB_1_Protein_36 CA_GB_1_Protein_41 1 0.000000e+00 1.812843e-06 ; 0.332300 -1.812843e-06 0.000000e+00 1.074832e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 275 306 OD2_GB_1_Protein_36 O_GB_1_Protein_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 308 -OD2_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 275 314 -OD2_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 275 315 +OD2_GB_1_Protein_36 CA_GB_1_Protein_42 1 0.000000e+00 3.427865e-06 ; 0.350417 -3.427865e-06 0.000000e+00 5.317525e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 275 310 +OD2_GB_1_Protein_36 CB_GB_1_Protein_42 1 0.000000e+00 1.683608e-06 ; 0.330258 -1.683608e-06 0.000000e+00 5.845675e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 275 311 +OD2_GB_1_Protein_36 CG_GB_1_Protein_42 1 0.000000e+00 1.690585e-06 ; 0.330372 -1.690585e-06 0.000000e+00 6.041100e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 275 312 +OD2_GB_1_Protein_36 CD_GB_1_Protein_42 1 0.000000e+00 6.920052e-07 ; 0.306673 -6.920052e-07 0.000000e+00 5.932850e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 313 +OD2_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 2.337872e-06 ; 0.339418 -2.337872e-06 0.000000e+00 1.961260e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 275 314 +OD2_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 2.251696e-06 ; 0.338358 -2.251696e-06 0.000000e+00 1.400037e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 275 315 OD2_GB_1_Protein_36 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 317 +OD2_GB_1_Protein_36 CZ2_GB_1_Protein_43 1 0.000000e+00 7.079547e-07 ; 0.307256 -7.079547e-07 0.000000e+00 7.125775e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 327 +OD2_GB_1_Protein_36 CH2_GB_1_Protein_43 1 0.000000e+00 7.050414e-07 ; 0.307150 -7.050414e-07 0.000000e+00 6.891250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 275 329 OD2_GB_1_Protein_36 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 331 OD2_GB_1_Protein_36 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 338 OD2_GB_1_Protein_36 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 275 350 @@ -10131,6 +13137,20 @@ OD2_GB_1_Protein_36 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.955663e-01 8.919706e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 276 285 C_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 1.337444e-06 ; 0.323984 -1.337444e-06 9.999996e-01 9.307015e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 276 286 C_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 4.395435e-06 ; 0.357753 -4.395435e-06 9.989593e-01 5.204797e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 276 287 + C_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 1.665459e-06 ; 0.329960 -1.665459e-06 0.000000e+00 3.197515e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 276 288 + C_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 6.777858e-07 ; 0.306143 -6.777858e-07 0.000000e+00 5.184476e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 276 289 + C_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 7.259344e-07 ; 0.307899 -7.259344e-07 0.000000e+00 8.567865e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 276 290 + C_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 6.880942e-06 ; 0.371368 -6.880942e-06 0.000000e+00 1.178936e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 276 291 + C_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 9.701017e-06 ; 0.382151 -9.701017e-06 0.000000e+00 3.328196e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 276 292 + C_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 4.330692e-06 ; 0.357311 -4.330692e-06 0.000000e+00 2.518270e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 276 293 + C_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 5.086210e-06 ; 0.362131 -5.086210e-06 0.000000e+00 3.478168e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 276 294 + C_GB_1_Protein_36 C_GB_1_Protein_39 1 0.000000e+00 2.617013e-06 ; 0.342624 -2.617013e-06 0.000000e+00 4.832800e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 276 295 + C_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 9.422539e-07 ; 0.314664 -9.422539e-07 0.000000e+00 1.337107e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 276 296 + C_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 1.374817e-05 ; 0.393418 -1.374817e-05 0.000000e+00 6.896950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 276 298 + C_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 7.127642e-06 ; 0.372459 -7.127642e-06 0.000000e+00 1.199377e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 276 299 + C_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 2.962345e-06 ; 0.346181 -2.962345e-06 0.000000e+00 1.342752e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 276 300 + C_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 7.598001e-07 ; 0.309071 -7.598001e-07 0.000000e+00 1.292640e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 276 301 + C_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 7.201174e-07 ; 0.307693 -7.201174e-07 0.000000e+00 8.194250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 276 302 O_GB_1_Protein_36 O_GB_1_Protein_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 277 O_GB_1_Protein_36 CB_GB_1_Protein_37 1 0.000000e+00 3.341478e-05 ; 0.423638 -3.341478e-05 1.000000e+00 9.999219e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 277 280 O_GB_1_Protein_36 CG_GB_1_Protein_37 1 0.000000e+00 3.079910e-06 ; 0.347305 -3.079910e-06 6.614983e-01 4.099047e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 277 281 @@ -10140,14 +13160,24 @@ OD2_GB_1_Protein_36 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_36 O_GB_1_Protein_37 1 0.000000e+00 3.120662e-05 ; 0.421231 -3.120662e-05 9.895498e-01 8.668403e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 277 285 O_GB_1_Protein_36 N_GB_1_Protein_38 1 0.000000e+00 2.715797e-06 ; 0.343683 -2.715797e-06 9.794369e-01 5.920517e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 277 286 O_GB_1_Protein_36 CA_GB_1_Protein_38 1 0.000000e+00 5.659890e-06 ; 0.365371 -5.659890e-06 5.289285e-01 3.012503e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 277 287 - O_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 289 - O_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 296 - O_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 277 301 - O_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 277 302 + O_GB_1_Protein_36 C_GB_1_Protein_38 1 0.000000e+00 5.904560e-07 ; 0.302644 -5.904560e-07 0.000000e+00 3.480624e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 277 288 + O_GB_1_Protein_36 O_GB_1_Protein_38 1 0.000000e+00 1.636680e-05 ; 0.399175 -1.636680e-05 0.000000e+00 1.419244e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 277 289 + O_GB_1_Protein_36 N_GB_1_Protein_39 1 0.000000e+00 4.248699e-07 ; 0.294457 -4.248699e-07 0.000000e+00 1.499607e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 277 290 + O_GB_1_Protein_36 CA_GB_1_Protein_39 1 0.000000e+00 3.617999e-06 ; 0.351997 -3.617999e-06 0.000000e+00 2.090718e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 277 291 + O_GB_1_Protein_36 CB_GB_1_Protein_39 1 0.000000e+00 7.857275e-06 ; 0.375497 -7.857275e-06 0.000000e+00 3.543721e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 277 292 + O_GB_1_Protein_36 CG1_GB_1_Protein_39 1 0.000000e+00 6.887429e-06 ; 0.371397 -6.887429e-06 0.000000e+00 2.429910e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 277 293 + O_GB_1_Protein_36 CG2_GB_1_Protein_39 1 0.000000e+00 6.110891e-06 ; 0.367713 -6.110891e-06 0.000000e+00 3.122952e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 277 294 + O_GB_1_Protein_36 C_GB_1_Protein_39 1 0.000000e+00 9.879251e-07 ; 0.315908 -9.879251e-07 0.000000e+00 2.044577e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 277 295 + O_GB_1_Protein_36 O_GB_1_Protein_39 1 0.000000e+00 1.569934e-05 ; 0.397793 -1.569934e-05 0.000000e+00 1.088784e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 277 296 + O_GB_1_Protein_36 CA_GB_1_Protein_40 1 0.000000e+00 4.746940e-06 ; 0.360054 -4.746940e-06 0.000000e+00 1.372907e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 277 298 + O_GB_1_Protein_36 CB_GB_1_Protein_40 1 0.000000e+00 2.321831e-06 ; 0.339223 -2.321831e-06 0.000000e+00 1.471505e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 277 299 + O_GB_1_Protein_36 CG_GB_1_Protein_40 1 0.000000e+00 1.015785e-06 ; 0.316641 -1.015785e-06 0.000000e+00 2.649190e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 277 300 + O_GB_1_Protein_36 OD1_GB_1_Protein_40 1 0.000000e+00 9.676852e-06 ; 0.382071 -9.676852e-06 0.000000e+00 1.018601e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 277 301 + O_GB_1_Protein_36 OD2_GB_1_Protein_40 1 0.000000e+00 4.695914e-06 ; 0.359730 -4.695914e-06 0.000000e+00 9.809107e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 277 302 O_GB_1_Protein_36 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 304 - O_GB_1_Protein_36 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 308 - O_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 277 314 - O_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 277 315 + O_GB_1_Protein_36 O_GB_1_Protein_41 1 0.000000e+00 3.040819e-06 ; 0.346936 -3.040819e-06 0.000000e+00 5.080825e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 277 308 + O_GB_1_Protein_36 OE1_GB_1_Protein_42 1 0.000000e+00 2.695493e-06 ; 0.343468 -2.695493e-06 0.000000e+00 1.065847e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 277 314 + O_GB_1_Protein_36 OE2_GB_1_Protein_42 1 0.000000e+00 2.569289e-06 ; 0.342098 -2.569289e-06 0.000000e+00 7.147375e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 277 315 O_GB_1_Protein_36 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 317 O_GB_1_Protein_36 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 331 O_GB_1_Protein_36 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 277 338 @@ -10174,10 +13204,14 @@ OD2_GB_1_Protein_36 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_37 ND2_GB_1_Protein_37 1 0.000000e+00 1.435405e-06 ; 0.325898 -1.435405e-06 9.998211e-01 8.774276e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 278 283 N_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 1.764442e-06 ; 0.331551 -1.764442e-06 9.999922e-01 9.656737e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 278 287 N_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 5.985501e-07 ; 0.302988 -5.985501e-07 3.252930e-03 3.734440e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 278 288 + N_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 3.434316e-07 ; 0.289281 -3.434316e-07 0.000000e+00 3.645084e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 278 289 N_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 2.708968e-06 ; 0.343611 -2.708968e-06 7.614667e-03 1.261336e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 278 290 - N_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 5.609415e-06 ; 0.365098 -5.609415e-06 4.980000e-05 7.626882e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 278 291 - N_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 4.837508e-06 ; 0.360622 -4.837508e-06 4.280575e-04 2.129361e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 278 292 + N_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 3.424434e-06 ; 0.350388 -3.424434e-06 4.980000e-05 7.626882e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 278 291 + N_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 4.771738e-06 ; 0.360211 -4.771738e-06 4.280575e-04 2.129361e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 278 292 + N_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 1.872643e-06 ; 0.333200 -1.872643e-06 0.000000e+00 1.352447e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 278 293 N_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 2.290763e-05 ; 0.410517 -2.290763e-05 8.209677e-03 2.601828e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 278 294 + N_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 5.033187e-07 ; 0.298644 -5.033187e-07 0.000000e+00 6.655550e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 278 296 + N_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 3.897883e-06 ; 0.354190 -3.897883e-06 0.000000e+00 7.277650e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 278 299 CA_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 1.444576e-05 ; 0.395044 -1.444576e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 288 CA_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 4.687288e-06 ; 0.359675 -4.687288e-06 2.429662e-03 6.708890e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 279 289 CA_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 9.776594e-06 ; 0.382398 -9.776594e-06 9.998537e-01 3.518054e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 279 290 @@ -10185,45 +13219,126 @@ OD2_GB_1_Protein_36 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 5.619944e-05 ; 0.442396 -5.619944e-05 9.968335e-01 2.675634e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 279 292 CA_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 4.115668e-05 ; 0.431059 -4.115668e-05 1.582078e-02 9.536402e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 279 293 CA_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 1.830452e-05 ; 0.402915 -1.830452e-05 9.901691e-01 1.802195e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 279 294 - CA_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 1.462719e-05 ; 0.395455 -1.462719e-05 1.141000e-05 3.107496e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 295 + CA_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 8.361320e-06 ; 0.377447 -8.361320e-06 1.141000e-05 3.107496e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 295 + CA_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 3.066881e-06 ; 0.347183 -3.066881e-06 0.000000e+00 3.828807e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 279 296 + CA_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 3.657037e-06 ; 0.352312 -3.657037e-06 0.000000e+00 4.892112e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 279 297 + CA_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 3.875027e-05 ; 0.428900 -3.875027e-05 0.000000e+00 1.453366e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 279 298 + CA_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 2.075375e-05 ; 0.407153 -2.075375e-05 0.000000e+00 1.165672e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 279 299 + CA_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 6.606069e-06 ; 0.370108 -6.606069e-06 0.000000e+00 6.771202e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 300 + CA_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 3.797953e-06 ; 0.353424 -3.797953e-06 0.000000e+00 5.535647e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 279 301 + CA_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 1.696540e-06 ; 0.330469 -1.696540e-06 0.000000e+00 5.259130e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 279 302 + CA_GB_1_Protein_37 C_GB_1_Protein_40 1 0.000000e+00 1.400598e-05 ; 0.394027 -1.400598e-05 0.000000e+00 8.028275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 303 + CA_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 4.826135e-06 ; 0.360551 -4.826135e-06 0.000000e+00 1.589702e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 279 304 + CA_GB_1_Protein_37 N_GB_1_Protein_41 1 0.000000e+00 8.191314e-06 ; 0.376802 -8.191314e-06 0.000000e+00 8.554750e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 279 305 + CA_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 4.011060e-05 ; 0.430135 -4.011060e-05 0.000000e+00 3.399652e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 279 306 + CA_GB_1_Protein_37 CG_GB_1_Protein_42 1 0.000000e+00 3.326050e-05 ; 0.423475 -3.326050e-05 0.000000e+00 6.491925e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 279 312 + CA_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 1.441710e-05 ; 0.394978 -1.441710e-05 0.000000e+00 1.022850e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 313 + CA_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 3.604205e-06 ; 0.351885 -3.604205e-06 0.000000e+00 7.959000e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 279 314 + CA_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 3.676699e-06 ; 0.352469 -3.676699e-06 0.000000e+00 9.394275e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 279 315 + CA_GB_1_Protein_37 CD1_GB_1_Protein_43 1 0.000000e+00 1.351166e-05 ; 0.392849 -1.351166e-05 0.000000e+00 5.999875e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 322 + CA_GB_1_Protein_37 NE1_GB_1_Protein_43 1 0.000000e+00 1.115178e-05 ; 0.386615 -1.115178e-05 0.000000e+00 1.171215e-03 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 279 324 + CA_GB_1_Protein_37 CE2_GB_1_Protein_43 1 0.000000e+00 1.399220e-05 ; 0.393995 -1.399220e-05 0.000000e+00 7.963325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 325 + CA_GB_1_Protein_37 CZ2_GB_1_Protein_43 1 0.000000e+00 1.351147e-05 ; 0.392849 -1.351147e-05 0.000000e+00 5.999200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 327 + CA_GB_1_Protein_37 CZ3_GB_1_Protein_43 1 0.000000e+00 1.395024e-05 ; 0.393896 -1.395024e-05 0.000000e+00 7.768900e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 328 + CA_GB_1_Protein_37 CH2_GB_1_Protein_43 1 0.000000e+00 1.405716e-05 ; 0.394147 -1.405716e-05 0.000000e+00 8.274000e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 279 329 + CA_GB_1_Protein_37 CB_GB_1_Protein_44 1 0.000000e+00 6.770107e-05 ; 0.449314 -6.770107e-05 0.000000e+00 5.885500e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 279 334 + CA_GB_1_Protein_37 CG2_GB_1_Protein_44 1 0.000000e+00 2.466874e-05 ; 0.413059 -2.466874e-05 0.000000e+00 6.186550e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 279 336 CB_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 2.407692e-05 ; 0.412224 -2.407692e-05 9.999790e-01 1.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 280 287 CB_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 1.057231e-05 ; 0.384900 -1.057231e-05 6.663285e-01 4.401781e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 288 + CB_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 2.340521e-06 ; 0.339450 -2.340521e-06 0.000000e+00 2.634533e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 280 289 CB_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 8.619078e-06 ; 0.378403 -8.619078e-06 8.267578e-01 1.375156e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 280 290 CB_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 5.253637e-05 ; 0.439918 -5.253637e-05 9.018138e-01 1.413153e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 280 291 CB_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 3.389228e-05 ; 0.424139 -3.389228e-05 9.801923e-01 1.158721e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 280 292 CB_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 2.184040e-05 ; 0.408889 -2.184040e-05 2.039665e-02 3.803711e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 280 293 CB_GB_1_Protein_37 CG2_GB_1_Protein_39 1 6.628189e-04 1.443641e-06 ; 0.360034 7.608001e-02 9.906506e-01 8.218152e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 280 294 - CB_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 5.354879e-06 ; 0.363688 -5.354879e-06 1.610850e-04 3.209132e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 295 - CB_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 2.825935e-06 ; 0.344823 -2.825935e-06 1.819400e-04 4.270262e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 280 296 + CB_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 4.494845e-06 ; 0.358421 -4.494845e-06 1.610850e-04 3.209132e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 295 + CB_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 2.584159e-06 ; 0.342263 -2.584159e-06 1.819400e-04 4.270262e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 280 296 + CB_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 4.742254e-06 ; 0.360025 -4.742254e-06 0.000000e+00 4.256490e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 280 297 + CB_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 2.213205e-05 ; 0.409341 -2.213205e-05 0.000000e+00 1.853253e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 280 298 + CB_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 2.005385e-05 ; 0.405991 -2.005385e-05 0.000000e+00 1.063260e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 280 299 + CB_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 5.023596e-06 ; 0.361758 -5.023596e-06 0.000000e+00 9.993785e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 300 + CB_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 3.234513e-06 ; 0.348726 -3.234513e-06 0.000000e+00 6.556725e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 280 301 + CB_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 8.862495e-06 ; 0.379283 -8.862495e-06 0.000000e+00 7.563337e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 280 302 + CB_GB_1_Protein_37 C_GB_1_Protein_40 1 0.000000e+00 7.186871e-06 ; 0.372716 -7.186871e-06 0.000000e+00 1.288795e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 303 + CB_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 2.358309e-06 ; 0.339664 -2.358309e-06 0.000000e+00 1.691215e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 280 304 + CB_GB_1_Protein_37 N_GB_1_Protein_41 1 0.000000e+00 3.816081e-06 ; 0.353564 -3.816081e-06 0.000000e+00 6.133075e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 280 305 + CB_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 1.836416e-05 ; 0.403024 -1.836416e-05 0.000000e+00 1.964462e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 280 306 + CB_GB_1_Protein_37 CB_GB_1_Protein_42 1 0.000000e+00 1.625002e-05 ; 0.398937 -1.625002e-05 0.000000e+00 6.854050e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 280 311 + CB_GB_1_Protein_37 CG_GB_1_Protein_42 1 0.000000e+00 1.787283e-05 ; 0.402114 -1.787283e-05 0.000000e+00 1.538037e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 280 312 + CB_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 7.522637e-06 ; 0.374137 -7.522637e-06 0.000000e+00 1.937367e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 313 + CB_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 1.944732e-06 ; 0.334250 -1.944732e-06 0.000000e+00 2.001140e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 280 314 + CB_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 1.968967e-06 ; 0.334595 -1.968967e-06 0.000000e+00 2.243265e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 280 315 + CB_GB_1_Protein_37 CD1_GB_1_Protein_43 1 0.000000e+00 7.254607e-06 ; 0.373008 -7.254607e-06 0.000000e+00 1.399255e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 322 + CB_GB_1_Protein_37 NE1_GB_1_Protein_43 1 0.000000e+00 5.607473e-06 ; 0.365088 -5.607473e-06 0.000000e+00 1.599897e-03 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 280 324 + CB_GB_1_Protein_37 CE2_GB_1_Protein_43 1 0.000000e+00 6.976282e-06 ; 0.371794 -6.976282e-06 0.000000e+00 9.980525e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 325 + CB_GB_1_Protein_37 CE3_GB_1_Protein_43 1 0.000000e+00 6.534129e-06 ; 0.369771 -6.534129e-06 0.000000e+00 5.834900e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 326 + CB_GB_1_Protein_37 CZ2_GB_1_Protein_43 1 0.000000e+00 7.261163e-06 ; 0.373036 -7.261163e-06 0.000000e+00 1.410435e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 327 + CB_GB_1_Protein_37 CZ3_GB_1_Protein_43 1 0.000000e+00 7.010530e-06 ; 0.371945 -7.010530e-06 0.000000e+00 1.040423e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 328 + CB_GB_1_Protein_37 CH2_GB_1_Protein_43 1 0.000000e+00 7.376735e-06 ; 0.373527 -7.376735e-06 0.000000e+00 1.622882e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 280 329 + CB_GB_1_Protein_37 CB_GB_1_Protein_44 1 0.000000e+00 3.324056e-05 ; 0.423453 -3.324056e-05 0.000000e+00 6.460725e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 280 334 + CB_GB_1_Protein_37 CG2_GB_1_Protein_44 1 0.000000e+00 1.252636e-05 ; 0.390378 -1.252636e-05 0.000000e+00 8.959575e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 280 336 CG_GB_1_Protein_37 O_GB_1_Protein_37 1 0.000000e+00 3.794976e-06 ; 0.353401 -3.794976e-06 9.668136e-01 7.263507e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 281 285 CG_GB_1_Protein_37 N_GB_1_Protein_38 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.644897e-01 7.910099e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 281 286 CG_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 6.399362e-06 ; 0.369129 -6.399362e-06 1.371737e-03 3.645133e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 281 287 - CG_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 2.394107e-06 ; 0.340091 -2.394107e-06 1.817550e-04 7.678532e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 288 - CG_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 1.028813e-06 ; 0.316977 -1.028813e-06 3.791500e-04 1.624213e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 281 290 + CG_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 2.082068e-06 ; 0.336156 -2.082068e-06 1.817550e-04 7.678532e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 288 + CG_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 1.050713e-06 ; 0.317534 -1.050713e-06 0.000000e+00 9.405095e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 281 289 + CG_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 9.919227e-07 ; 0.316014 -9.919227e-07 3.791500e-04 1.624213e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 281 290 CG_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 8.685075e-06 ; 0.378644 -8.685075e-06 4.934600e-04 2.218377e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 281 291 CG_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 4.943438e-05 ; 0.437692 -4.943438e-05 8.957307e-03 2.991154e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 281 292 CG_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 3.136173e-06 ; 0.347830 -3.136173e-06 2.311947e-03 1.612822e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 281 293 CG_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 5.093715e-05 ; 0.438786 -5.093715e-05 1.631182e-01 3.886357e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 281 294 + CG_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 3.355640e-06 ; 0.349796 -3.355640e-06 0.000000e+00 4.299630e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 295 + CG_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 8.693557e-07 ; 0.312560 -8.693557e-07 0.000000e+00 1.070082e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 281 296 + CG_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 1.521720e-06 ; 0.327487 -1.521720e-06 0.000000e+00 4.903975e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 281 297 + CG_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 1.669649e-05 ; 0.399839 -1.669649e-05 0.000000e+00 3.917662e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 281 298 + CG_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 7.803234e-06 ; 0.375281 -7.803234e-06 0.000000e+00 2.723662e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 281 299 + CG_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 3.228360e-06 ; 0.348670 -3.228360e-06 0.000000e+00 2.950257e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 300 + CG_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 8.260461e-07 ; 0.311232 -8.260461e-07 0.000000e+00 2.766720e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 281 301 + CG_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 8.461730e-07 ; 0.311857 -8.461730e-07 0.000000e+00 3.486375e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 281 302 + CG_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 9.355688e-07 ; 0.314478 -9.355688e-07 0.000000e+00 1.256520e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 281 304 + CG_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 6.847411e-06 ; 0.371216 -6.847411e-06 0.000000e+00 8.535075e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 281 306 + CG_GB_1_Protein_37 CG_GB_1_Protein_42 1 0.000000e+00 7.209556e-06 ; 0.372814 -7.209556e-06 0.000000e+00 1.324780e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 281 312 + CG_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 3.083595e-06 ; 0.347340 -3.083595e-06 0.000000e+00 1.922287e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 313 + CG_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 7.605337e-07 ; 0.309096 -7.605337e-07 0.000000e+00 1.303580e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 281 314 + CG_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 7.691989e-07 ; 0.309388 -7.691989e-07 0.000000e+00 1.440012e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 281 315 + CG_GB_1_Protein_37 CD1_GB_1_Protein_43 1 0.000000e+00 2.724147e-06 ; 0.343771 -2.724147e-06 0.000000e+00 6.635600e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 322 + CG_GB_1_Protein_37 NE1_GB_1_Protein_43 1 0.000000e+00 2.263018e-06 ; 0.338499 -2.263018e-06 0.000000e+00 1.382895e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 281 324 + CG_GB_1_Protein_37 CE2_GB_1_Protein_43 1 0.000000e+00 2.682538e-06 ; 0.343330 -2.682538e-06 0.000000e+00 5.866875e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 325 + CG_GB_1_Protein_37 CZ2_GB_1_Protein_43 1 0.000000e+00 2.971762e-06 ; 0.346272 -2.971762e-06 0.000000e+00 1.380697e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 327 + CG_GB_1_Protein_37 CZ3_GB_1_Protein_43 1 0.000000e+00 2.781848e-06 ; 0.344372 -2.781848e-06 0.000000e+00 7.871075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 328 + CG_GB_1_Protein_37 CH2_GB_1_Protein_43 1 0.000000e+00 2.958638e-06 ; 0.346145 -2.958638e-06 0.000000e+00 1.328105e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 281 329 OD1_GB_1_Protein_37 OD1_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 282 OD1_GB_1_Protein_37 C_GB_1_Protein_37 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.843741e-01 6.748637e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 284 OD1_GB_1_Protein_37 O_GB_1_Protein_37 1 0.000000e+00 1.922072e-05 ; 0.404558 -1.922072e-05 9.774926e-01 5.661593e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 285 OD1_GB_1_Protein_37 N_GB_1_Protein_38 1 0.000000e+00 3.185714e-06 ; 0.348284 -3.185714e-06 6.725075e-04 2.811935e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 282 286 -OD1_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 2.598066e-06 ; 0.342416 -2.598066e-06 2.038675e-04 1.659940e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 282 287 -OD1_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 7.546063e-07 ; 0.308894 -7.546063e-07 1.925625e-04 3.630485e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 288 -OD1_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 1.787322e-05 ; 0.402115 -1.787322e-05 6.999750e-05 1.248838e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 289 -OD1_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 3.545641e-07 ; 0.290051 -3.545641e-07 3.789125e-04 1.267930e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 282 290 +OD1_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 2.386119e-06 ; 0.339996 -2.386119e-06 2.038675e-04 1.659940e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 282 287 +OD1_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 6.615178e-07 ; 0.305524 -6.615178e-07 1.925625e-04 3.630485e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 288 +OD1_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 1.714070e-05 ; 0.400715 -1.714070e-05 6.999750e-05 1.248838e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 289 +OD1_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 3.427854e-07 ; 0.289236 -3.427854e-07 3.789125e-04 1.267930e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 282 290 OD1_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 3.327561e-06 ; 0.349551 -3.327561e-06 4.918700e-04 1.701808e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 282 291 OD1_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 6.208291e-06 ; 0.368198 -6.208291e-06 2.083447e-03 1.944356e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 282 292 OD1_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 5.089209e-06 ; 0.362149 -5.089209e-06 5.637050e-04 9.118885e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 282 293 OD1_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 6.655401e-06 ; 0.370338 -6.655401e-06 3.042985e-03 2.071677e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 282 294 -OD1_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 296 -OD1_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 282 301 -OD1_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 282 302 -OD1_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 304 -OD1_GB_1_Protein_37 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 308 -OD1_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 282 314 -OD1_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 282 315 +OD1_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 1.032365e-06 ; 0.317068 -1.032365e-06 0.000000e+00 3.090795e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 295 +OD1_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 4.572479e-06 ; 0.358932 -4.572479e-06 0.000000e+00 2.183147e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 296 +OD1_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 5.187782e-07 ; 0.299398 -5.187782e-07 0.000000e+00 8.526175e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 282 297 +OD1_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 5.327487e-06 ; 0.363533 -5.327487e-06 0.000000e+00 4.021737e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 282 298 +OD1_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 2.463893e-06 ; 0.340906 -2.463893e-06 0.000000e+00 2.530042e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 282 299 +OD1_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 1.032759e-06 ; 0.317078 -1.032759e-06 0.000000e+00 3.102137e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 300 +OD1_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 5.857906e-06 ; 0.366419 -5.857906e-06 0.000000e+00 1.353637e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 282 301 +OD1_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 4.012925e-06 ; 0.355049 -4.012925e-06 0.000000e+00 1.259622e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 282 302 +OD1_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 3.730339e-06 ; 0.352895 -3.730339e-06 0.000000e+00 2.974992e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 304 +OD1_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 2.156071e-06 ; 0.337136 -2.156071e-06 0.000000e+00 7.818700e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 282 306 +OD1_GB_1_Protein_37 O_GB_1_Protein_41 1 0.000000e+00 3.209184e-06 ; 0.348497 -3.209184e-06 0.000000e+00 7.822625e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 282 308 +OD1_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 9.736253e-07 ; 0.315524 -9.736253e-07 0.000000e+00 1.790010e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 313 +OD1_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 3.048333e-06 ; 0.347007 -3.048333e-06 0.000000e+00 3.257635e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 282 314 +OD1_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 3.121040e-06 ; 0.347690 -3.121040e-06 0.000000e+00 4.100950e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 282 315 OD1_GB_1_Protein_37 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 317 +OD1_GB_1_Protein_37 CD1_GB_1_Protein_43 1 0.000000e+00 8.812875e-07 ; 0.312915 -8.812875e-07 0.000000e+00 7.585100e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 322 +OD1_GB_1_Protein_37 NE1_GB_1_Protein_43 1 0.000000e+00 7.108584e-07 ; 0.307361 -7.108584e-07 0.000000e+00 1.234390e-03 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 282 324 +OD1_GB_1_Protein_37 CE2_GB_1_Protein_43 1 0.000000e+00 8.945960e-07 ; 0.313306 -8.945960e-07 0.000000e+00 8.584325e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 325 +OD1_GB_1_Protein_37 CZ2_GB_1_Protein_43 1 0.000000e+00 9.478679e-07 ; 0.314820 -9.478679e-07 0.000000e+00 1.408762e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 327 +OD1_GB_1_Protein_37 CH2_GB_1_Protein_43 1 0.000000e+00 9.244981e-07 ; 0.314166 -9.244981e-07 0.000000e+00 1.133605e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 282 329 OD1_GB_1_Protein_37 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 331 OD1_GB_1_Protein_37 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 338 OD1_GB_1_Protein_37 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 282 350 @@ -10247,17 +13362,64 @@ OD1_GB_1_Protein_37 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.4398 OD1_GB_1_Protein_37 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 282 436 ND2_GB_1_Protein_37 C_GB_1_Protein_37 1 0.000000e+00 5.194723e-05 ; 0.439505 -5.194723e-05 9.686994e-01 9.436935e-01 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 284 ND2_GB_1_Protein_37 O_GB_1_Protein_37 1 0.000000e+00 2.840655e-06 ; 0.344973 -2.840655e-06 4.878005e-03 2.731802e-01 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 283 285 -ND2_GB_1_Protein_37 N_GB_1_Protein_38 1 0.000000e+00 6.364361e-06 ; 0.368960 -6.364361e-06 1.110825e-04 3.888146e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 283 286 +ND2_GB_1_Protein_37 N_GB_1_Protein_38 1 0.000000e+00 6.086818e-06 ; 0.367592 -6.086818e-06 1.110825e-04 3.888146e-01 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 283 286 +ND2_GB_1_Protein_37 CA_GB_1_Protein_38 1 0.000000e+00 7.967417e-06 ; 0.375932 -7.967417e-06 0.000000e+00 2.121583e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 287 +ND2_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 2.677719e-06 ; 0.343279 -2.677719e-06 0.000000e+00 6.765533e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 288 +ND2_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 4.486803e-06 ; 0.358367 -4.486803e-06 0.000000e+00 8.026132e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 283 289 +ND2_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 1.796522e-06 ; 0.332049 -1.796522e-06 0.000000e+00 1.391841e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 283 290 +ND2_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 1.210822e-05 ; 0.389275 -1.210822e-05 0.000000e+00 2.796612e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 283 291 ND2_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 1.877516e-05 ; 0.403768 -1.877516e-05 4.768975e-04 2.963356e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 283 292 -ND2_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 1.184744e-05 ; 0.388569 -1.184744e-05 3.582650e-04 1.834695e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 283 293 +ND2_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 1.169708e-05 ; 0.388156 -1.169708e-05 3.582650e-04 1.834695e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 283 293 ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.458317 -8.590014e-05 8.828337e-03 3.196219e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 283 294 +ND2_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 1.925838e-06 ; 0.333978 -1.925838e-06 0.000000e+00 9.602647e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 295 +ND2_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 4.218864e-06 ; 0.356533 -4.218864e-06 0.000000e+00 1.444854e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 283 296 +ND2_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 1.649492e-06 ; 0.329695 -1.649492e-06 0.000000e+00 9.444375e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 283 297 +ND2_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 7.554858e-06 ; 0.374270 -7.554858e-06 0.000000e+00 9.617395e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 283 298 +ND2_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 4.600392e-06 ; 0.359114 -4.600392e-06 0.000000e+00 6.361937e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 299 +ND2_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 2.560605e-06 ; 0.342002 -2.560605e-06 0.000000e+00 9.632337e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 300 +ND2_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 1.867572e-06 ; 0.333124 -1.867572e-06 0.000000e+00 6.651927e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 283 301 +ND2_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 1.457613e-06 ; 0.326315 -1.457613e-06 0.000000e+00 7.811105e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 283 302 +ND2_GB_1_Protein_37 C_GB_1_Protein_40 1 0.000000e+00 2.623436e-06 ; 0.342694 -2.623436e-06 0.000000e+00 4.943350e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 303 +ND2_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 8.872303e-07 ; 0.313090 -8.872303e-07 0.000000e+00 8.046875e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 283 304 +ND2_GB_1_Protein_37 N_GB_1_Protein_41 1 0.000000e+00 1.569210e-06 ; 0.328327 -1.569210e-06 0.000000e+00 6.270800e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 283 305 +ND2_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 7.482344e-06 ; 0.373970 -7.482344e-06 0.000000e+00 1.852692e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 306 +ND2_GB_1_Protein_37 CB_GB_1_Protein_42 1 0.000000e+00 6.578220e-06 ; 0.369978 -6.578220e-06 0.000000e+00 6.178650e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 311 +ND2_GB_1_Protein_37 CG_GB_1_Protein_42 1 0.000000e+00 7.763499e-06 ; 0.375121 -7.763499e-06 0.000000e+00 2.606800e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 312 +ND2_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 3.252383e-06 ; 0.348886 -3.252383e-06 0.000000e+00 3.181830e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 313 +ND2_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 7.823982e-07 ; 0.309827 -7.823982e-07 0.000000e+00 1.682792e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 283 314 +ND2_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 8.033149e-07 ; 0.310509 -8.033149e-07 0.000000e+00 2.140072e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 283 315 +ND2_GB_1_Protein_37 CB_GB_1_Protein_43 1 0.000000e+00 6.770159e-06 ; 0.370866 -6.770159e-06 0.000000e+00 7.800775e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 320 +ND2_GB_1_Protein_37 NE1_GB_1_Protein_43 1 0.000000e+00 2.175422e-06 ; 0.337387 -2.175422e-06 0.000000e+00 9.877425e-04 0.004521 0.000458 1.977551e-06 0.485339 True md_ensemble 283 324 +ND2_GB_1_Protein_37 CE2_GB_1_Protein_43 1 0.000000e+00 2.691857e-06 ; 0.343430 -2.691857e-06 0.000000e+00 6.053300e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 325 +ND2_GB_1_Protein_37 CE3_GB_1_Protein_43 1 0.000000e+00 2.688502e-06 ; 0.343394 -2.688502e-06 0.000000e+00 5.993475e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 326 +ND2_GB_1_Protein_37 CZ2_GB_1_Protein_43 1 0.000000e+00 3.021338e-06 ; 0.346750 -3.021338e-06 0.000000e+00 1.605522e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 327 +ND2_GB_1_Protein_37 CZ3_GB_1_Protein_43 1 0.000000e+00 2.941698e-06 ; 0.345979 -2.941698e-06 0.000000e+00 1.268295e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 328 +ND2_GB_1_Protein_37 CH2_GB_1_Protein_43 1 0.000000e+00 3.021905e-06 ; 0.346756 -3.021905e-06 0.000000e+00 1.608217e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 329 +ND2_GB_1_Protein_37 CB_GB_1_Protein_44 1 0.000000e+00 1.430100e-05 ; 0.394712 -1.430100e-05 0.000000e+00 9.589775e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 283 334 +ND2_GB_1_Protein_37 CG2_GB_1_Protein_44 1 0.000000e+00 5.415478e-06 ; 0.364029 -5.415478e-06 0.000000e+00 1.410540e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 283 336 +ND2_GB_1_Protein_37 CB_GB_1_Protein_45 1 0.000000e+00 6.708478e-06 ; 0.370583 -6.708478e-06 0.000000e+00 7.237725e-04 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 283 341 +ND2_GB_1_Protein_37 CG_GB_1_Protein_45 1 0.000000e+00 2.786090e-06 ; 0.344416 -2.786090e-06 0.000000e+00 8.001125e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 342 +ND2_GB_1_Protein_37 CD1_GB_1_Protein_45 1 0.000000e+00 2.785919e-06 ; 0.344414 -2.785919e-06 0.000000e+00 7.997075e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 343 +ND2_GB_1_Protein_37 CE1_GB_1_Protein_45 1 0.000000e+00 2.857661e-06 ; 0.345144 -2.857661e-06 0.000000e+00 9.889425e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 345 +ND2_GB_1_Protein_37 CZ_GB_1_Protein_45 1 0.000000e+00 2.655537e-06 ; 0.343041 -2.655537e-06 0.000000e+00 5.436200e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 283 347 C_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.422739e-01 8.771547e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 284 289 C_GB_1_Protein_37 N_GB_1_Protein_39 1 0.000000e+00 1.389770e-06 ; 0.325021 -1.389770e-06 9.999999e-01 9.323200e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 284 290 C_GB_1_Protein_37 CA_GB_1_Protein_39 1 0.000000e+00 6.836114e-06 ; 0.371165 -6.836114e-06 9.999919e-01 6.485377e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 284 291 C_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 8.768620e-06 ; 0.378946 -8.768620e-06 9.968442e-01 2.481718e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 284 292 C_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 4.354000e-06 ; 0.357471 -4.354000e-06 1.629589e-02 7.994335e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 284 293 C_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 2.121943e-06 ; 0.336688 -2.121943e-06 9.906857e-01 1.480278e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 284 294 - C_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 3.530203e-06 ; 0.351277 -3.530203e-06 2.662500e-06 4.305217e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 284 295 + C_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 1.790919e-06 ; 0.331963 -1.790919e-06 2.662500e-06 4.305217e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 284 295 + C_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 6.051432e-07 ; 0.303264 -6.051432e-07 0.000000e+00 3.381162e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 284 296 + C_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 8.049879e-07 ; 0.310563 -8.049879e-07 0.000000e+00 7.471922e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 284 297 + C_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 6.612283e-06 ; 0.370137 -6.612283e-06 0.000000e+00 8.589932e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 284 298 + C_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 2.985417e-06 ; 0.346405 -2.985417e-06 0.000000e+00 6.688387e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 284 299 + C_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 3.087709e-06 ; 0.347379 -3.087709e-06 0.000000e+00 1.945830e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 284 300 + C_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 8.363741e-07 ; 0.311554 -8.363741e-07 0.000000e+00 3.115222e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 284 301 + C_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 8.147356e-07 ; 0.310874 -8.147356e-07 0.000000e+00 2.429625e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 284 302 + C_GB_1_Protein_37 C_GB_1_Protein_40 1 0.000000e+00 2.722178e-06 ; 0.343750 -2.722178e-06 0.000000e+00 6.597050e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 284 303 + C_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 9.415375e-07 ; 0.314644 -9.415375e-07 0.000000e+00 1.328230e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 284 304 + C_GB_1_Protein_37 N_GB_1_Protein_41 1 0.000000e+00 1.624350e-06 ; 0.329273 -1.624350e-06 0.000000e+00 8.275650e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 284 305 + C_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 7.531864e-06 ; 0.374175 -7.531864e-06 0.000000e+00 1.959192e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 284 306 O_GB_1_Protein_37 O_GB_1_Protein_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 285 O_GB_1_Protein_37 C_GB_1_Protein_38 1 0.000000e+00 4.925497e-07 ; 0.298106 -4.925497e-07 9.999896e-01 9.977034e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 285 288 O_GB_1_Protein_37 O_GB_1_Protein_38 1 0.000000e+00 1.031479e-05 ; 0.384109 -1.031479e-05 9.999468e-01 9.630737e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 285 289 @@ -10266,14 +13428,24 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 O_GB_1_Protein_37 CB_GB_1_Protein_39 1 0.000000e+00 5.685192e-06 ; 0.365507 -5.685192e-06 7.654936e-01 1.015892e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 285 292 O_GB_1_Protein_37 CG1_GB_1_Protein_39 1 0.000000e+00 1.547603e-06 ; 0.327948 -1.547603e-06 1.362103e-02 4.609773e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 285 293 O_GB_1_Protein_37 CG2_GB_1_Protein_39 1 3.330381e-04 3.702038e-07 ; 0.321853 7.490088e-02 9.252090e-01 7.977185e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 285 294 - O_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 296 - O_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 285 301 - O_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 285 302 - O_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 304 - O_GB_1_Protein_37 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 308 - O_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 285 314 - O_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 285 315 - O_GB_1_Protein_37 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 317 + O_GB_1_Protein_37 C_GB_1_Protein_39 1 0.000000e+00 5.517781e-07 ; 0.300940 -5.517781e-07 0.000000e+00 2.334923e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 285 295 + O_GB_1_Protein_37 O_GB_1_Protein_39 1 0.000000e+00 1.013009e-05 ; 0.383532 -1.013009e-05 0.000000e+00 1.399444e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 285 296 + O_GB_1_Protein_37 N_GB_1_Protein_40 1 0.000000e+00 4.163808e-07 ; 0.293962 -4.163808e-07 0.000000e+00 8.948060e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 285 297 + O_GB_1_Protein_37 CA_GB_1_Protein_40 1 0.000000e+00 2.927036e-06 ; 0.345835 -2.927036e-06 0.000000e+00 1.423206e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 285 298 + O_GB_1_Protein_37 CB_GB_1_Protein_40 1 0.000000e+00 2.045875e-06 ; 0.335665 -2.045875e-06 0.000000e+00 1.112137e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 285 299 + O_GB_1_Protein_37 CG_GB_1_Protein_40 1 0.000000e+00 4.185815e-07 ; 0.294091 -4.185815e-07 0.000000e+00 6.439762e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 285 300 + O_GB_1_Protein_37 OD1_GB_1_Protein_40 1 0.000000e+00 4.777395e-06 ; 0.360246 -4.777395e-06 0.000000e+00 2.870727e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 285 301 + O_GB_1_Protein_37 OD2_GB_1_Protein_40 1 0.000000e+00 5.682333e-06 ; 0.365491 -5.682333e-06 0.000000e+00 2.724061e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 285 302 + O_GB_1_Protein_37 C_GB_1_Protein_40 1 0.000000e+00 1.001317e-06 ; 0.316262 -1.001317e-06 0.000000e+00 2.315717e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 285 303 + O_GB_1_Protein_37 O_GB_1_Protein_40 1 0.000000e+00 1.175016e-05 ; 0.388303 -1.175016e-05 0.000000e+00 1.905323e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 285 304 + O_GB_1_Protein_37 N_GB_1_Protein_41 1 0.000000e+00 5.614099e-07 ; 0.301375 -5.614099e-07 0.000000e+00 1.688082e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 285 305 + O_GB_1_Protein_37 CA_GB_1_Protein_41 1 0.000000e+00 2.511986e-06 ; 0.341456 -2.511986e-06 0.000000e+00 3.039532e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 285 306 + O_GB_1_Protein_37 O_GB_1_Protein_41 1 0.000000e+00 3.485540e-06 ; 0.350905 -3.485540e-06 0.000000e+00 1.588485e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 285 308 + O_GB_1_Protein_37 CG_GB_1_Protein_42 1 0.000000e+00 2.129613e-06 ; 0.336789 -2.129613e-06 0.000000e+00 7.068050e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 285 312 + O_GB_1_Protein_37 CD_GB_1_Protein_42 1 0.000000e+00 8.608589e-07 ; 0.312304 -8.608589e-07 0.000000e+00 6.272825e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 285 313 + O_GB_1_Protein_37 OE1_GB_1_Protein_42 1 0.000000e+00 2.978482e-06 ; 0.346338 -2.978482e-06 0.000000e+00 2.611240e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 285 314 + O_GB_1_Protein_37 OE2_GB_1_Protein_42 1 0.000000e+00 2.968666e-06 ; 0.346242 -2.968666e-06 0.000000e+00 2.531325e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 285 315 + O_GB_1_Protein_37 O_GB_1_Protein_42 1 0.000000e+00 3.102867e-06 ; 0.347520 -3.102867e-06 0.000000e+00 5.956675e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 285 317 O_GB_1_Protein_37 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 331 O_GB_1_Protein_37 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 338 O_GB_1_Protein_37 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 285 350 @@ -10300,8 +13472,16 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 N_GB_1_Protein_38 CG1_GB_1_Protein_39 1 0.000000e+00 7.934028e-06 ; 0.375801 -7.934028e-06 1.323891e-02 9.415828e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 286 293 N_GB_1_Protein_38 CG2_GB_1_Protein_39 1 0.000000e+00 3.079233e-06 ; 0.347299 -3.079233e-06 9.451091e-01 1.902303e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 286 294 N_GB_1_Protein_38 C_GB_1_Protein_39 1 0.000000e+00 9.670426e-06 ; 0.382050 -9.670426e-06 5.941315e-03 5.185325e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 286 295 - N_GB_1_Protein_38 N_GB_1_Protein_40 1 0.000000e+00 9.732844e-07 ; 0.315515 -9.732844e-07 4.217500e-06 1.012548e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 286 297 - N_GB_1_Protein_38 OD2_GB_1_Protein_40 1 0.000000e+00 5.864468e-07 ; 0.302472 -5.864468e-07 3.434500e-05 1.727152e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 286 302 + N_GB_1_Protein_38 O_GB_1_Protein_39 1 0.000000e+00 2.693813e-07 ; 0.283485 -2.693813e-07 0.000000e+00 1.660007e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 286 296 + N_GB_1_Protein_38 N_GB_1_Protein_40 1 0.000000e+00 4.397886e-07 ; 0.295305 -4.397886e-07 4.217500e-06 1.012548e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 286 297 + N_GB_1_Protein_38 CA_GB_1_Protein_40 1 0.000000e+00 2.916938e-06 ; 0.345735 -2.916938e-06 0.000000e+00 4.738815e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 286 298 + N_GB_1_Protein_38 CB_GB_1_Protein_40 1 0.000000e+00 4.546237e-06 ; 0.358760 -4.546237e-06 0.000000e+00 2.824765e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 286 299 + N_GB_1_Protein_38 CG_GB_1_Protein_40 1 0.000000e+00 1.784439e-06 ; 0.331863 -1.784439e-06 0.000000e+00 1.871925e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 286 300 + N_GB_1_Protein_38 OD1_GB_1_Protein_40 1 0.000000e+00 4.776249e-07 ; 0.297343 -4.776249e-07 0.000000e+00 2.670267e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 286 301 + N_GB_1_Protein_38 OD2_GB_1_Protein_40 1 0.000000e+00 4.556113e-07 ; 0.296176 -4.556113e-07 3.434500e-05 1.727152e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 286 302 + N_GB_1_Protein_38 O_GB_1_Protein_40 1 0.000000e+00 5.184860e-07 ; 0.299384 -5.184860e-07 0.000000e+00 8.486350e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 286 304 + N_GB_1_Protein_38 CA_GB_1_Protein_41 1 0.000000e+00 4.379310e-06 ; 0.357644 -4.379310e-06 0.000000e+00 1.992225e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 286 306 + N_GB_1_Protein_38 CG_GB_1_Protein_42 1 0.000000e+00 3.733979e-06 ; 0.352924 -3.733979e-06 0.000000e+00 5.165275e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 286 312 CA_GB_1_Protein_38 CB_GB_1_Protein_39 1 0.000000e+00 3.482673e-05 ; 0.425102 -3.482673e-05 1.000000e+00 9.999912e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 287 292 CA_GB_1_Protein_38 CG1_GB_1_Protein_39 1 0.000000e+00 2.684703e-05 ; 0.415982 -2.684703e-05 1.820105e-02 5.410700e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 287 293 CA_GB_1_Protein_38 CG2_GB_1_Protein_39 1 0.000000e+00 1.086732e-05 ; 0.385783 -1.086732e-05 9.975788e-01 8.000073e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 287 294 @@ -10313,7 +13493,27 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 CA_GB_1_Protein_38 CG_GB_1_Protein_40 1 0.000000e+00 8.602121e-06 ; 0.378341 -8.602121e-06 1.359481e-01 3.059650e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 300 CA_GB_1_Protein_38 OD1_GB_1_Protein_40 1 0.000000e+00 2.598409e-06 ; 0.342420 -2.598409e-06 6.076165e-02 2.049606e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 287 301 CA_GB_1_Protein_38 OD2_GB_1_Protein_40 1 0.000000e+00 9.991436e-06 ; 0.383091 -9.991436e-06 6.467897e-02 2.041762e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 287 302 - CA_GB_1_Protein_38 OE2_GB_1_Protein_56 1 0.000000e+00 1.925768e-06 ; 0.333977 -1.925768e-06 1.144275e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 287 433 + CA_GB_1_Protein_38 C_GB_1_Protein_40 1 0.000000e+00 3.045728e-06 ; 0.346983 -3.045728e-06 0.000000e+00 9.880927e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 303 + CA_GB_1_Protein_38 O_GB_1_Protein_40 1 0.000000e+00 1.466277e-06 ; 0.326476 -1.466277e-06 0.000000e+00 1.828030e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 287 304 + CA_GB_1_Protein_38 N_GB_1_Protein_41 1 0.000000e+00 2.856849e-06 ; 0.345136 -2.856849e-06 0.000000e+00 1.056581e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 287 305 + CA_GB_1_Protein_38 CA_GB_1_Protein_41 1 0.000000e+00 1.612761e-05 ; 0.398686 -1.612761e-05 0.000000e+00 1.443961e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 287 306 + CA_GB_1_Protein_38 C_GB_1_Protein_41 1 0.000000e+00 7.735917e-06 ; 0.375010 -7.735917e-06 0.000000e+00 2.509927e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 307 + CA_GB_1_Protein_38 O_GB_1_Protein_41 1 0.000000e+00 2.477722e-06 ; 0.341065 -2.477722e-06 0.000000e+00 2.667102e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 287 308 + CA_GB_1_Protein_38 CA_GB_1_Protein_42 1 0.000000e+00 3.743782e-05 ; 0.427670 -3.743782e-05 0.000000e+00 1.781845e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 287 310 + CA_GB_1_Protein_38 CB_GB_1_Protein_42 1 0.000000e+00 1.819071e-05 ; 0.402705 -1.819071e-05 0.000000e+00 1.801877e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 287 311 + CA_GB_1_Protein_38 CG_GB_1_Protein_42 1 0.000000e+00 1.897515e-05 ; 0.404125 -1.897515e-05 0.000000e+00 2.663200e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 287 312 + CA_GB_1_Protein_38 CD_GB_1_Protein_42 1 0.000000e+00 7.609622e-06 ; 0.374496 -7.609622e-06 0.000000e+00 2.153147e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 313 + CA_GB_1_Protein_38 OE1_GB_1_Protein_42 1 0.000000e+00 1.910949e-06 ; 0.333762 -1.910949e-06 0.000000e+00 1.706612e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 287 314 + CA_GB_1_Protein_38 OE2_GB_1_Protein_42 1 0.000000e+00 1.897648e-06 ; 0.333568 -1.897648e-06 0.000000e+00 1.602917e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 287 315 + CA_GB_1_Protein_38 CA_GB_1_Protein_43 1 0.000000e+00 3.220906e-05 ; 0.422343 -3.220906e-05 0.000000e+00 5.035050e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 287 319 + CA_GB_1_Protein_38 CB_GB_1_Protein_43 1 0.000000e+00 1.700807e-05 ; 0.400456 -1.700807e-05 0.000000e+00 9.998075e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 287 320 + CA_GB_1_Protein_38 CD1_GB_1_Protein_43 1 0.000000e+00 7.012844e-06 ; 0.371956 -7.012844e-06 0.000000e+00 1.043350e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 322 + CA_GB_1_Protein_38 NE1_GB_1_Protein_43 1 0.000000e+00 5.043515e-06 ; 0.361877 -5.043515e-06 0.000000e+00 6.509675e-04 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 287 324 + CA_GB_1_Protein_38 CE3_GB_1_Protein_43 1 0.000000e+00 6.369995e-06 ; 0.368987 -6.369995e-06 0.000000e+00 4.780750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 326 + CA_GB_1_Protein_38 CZ2_GB_1_Protein_43 1 0.000000e+00 7.747393e-06 ; 0.375056 -7.747393e-06 0.000000e+00 2.545140e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 327 + CA_GB_1_Protein_38 CZ3_GB_1_Protein_43 1 0.000000e+00 6.722354e-06 ; 0.370647 -6.722354e-06 0.000000e+00 7.332850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 328 + CA_GB_1_Protein_38 CH2_GB_1_Protein_43 1 0.000000e+00 7.624676e-06 ; 0.374557 -7.624676e-06 0.000000e+00 2.192860e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 287 329 + CA_GB_1_Protein_38 CG2_GB_1_Protein_44 1 0.000000e+00 1.210473e-05 ; 0.389266 -1.210473e-05 0.000000e+00 6.761800e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 287 336 C_GB_1_Protein_38 CG1_GB_1_Protein_39 1 0.000000e+00 3.400953e-05 ; 0.424261 -3.400953e-05 9.971514e-01 9.873246e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 288 293 C_GB_1_Protein_38 CG2_GB_1_Protein_39 1 0.000000e+00 5.404113e-06 ; 0.363966 -5.404113e-06 1.000000e+00 9.970666e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 288 294 C_GB_1_Protein_38 O_GB_1_Protein_39 1 0.000000e+00 3.353643e-06 ; 0.349778 -3.353643e-06 9.930879e-01 9.225375e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 288 296 @@ -10323,8 +13523,21 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 C_GB_1_Protein_38 CG_GB_1_Protein_40 1 0.000000e+00 1.564745e-06 ; 0.328249 -1.564745e-06 4.667652e-01 7.422348e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 300 C_GB_1_Protein_38 OD1_GB_1_Protein_40 1 0.000000e+00 5.500231e-07 ; 0.300860 -5.500231e-07 1.815942e-01 4.209050e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 301 C_GB_1_Protein_38 OD2_GB_1_Protein_40 1 0.000000e+00 5.182421e-07 ; 0.299372 -5.182421e-07 1.852164e-01 3.977019e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 302 - C_GB_1_Protein_38 C_GB_1_Protein_40 1 0.000000e+00 3.737278e-06 ; 0.352950 -3.737278e-06 1.735000e-06 4.744869e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 303 - C_GB_1_Protein_38 CB_GB_1_Protein_56 1 0.000000e+00 8.466250e-06 ; 0.377840 -8.466250e-06 3.437750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 288 429 + C_GB_1_Protein_38 C_GB_1_Protein_40 1 0.000000e+00 1.853269e-06 ; 0.332911 -1.853269e-06 1.735000e-06 4.744869e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 303 + C_GB_1_Protein_38 O_GB_1_Protein_40 1 0.000000e+00 7.115165e-07 ; 0.307385 -7.115165e-07 0.000000e+00 3.799729e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 288 304 + C_GB_1_Protein_38 N_GB_1_Protein_41 1 0.000000e+00 1.426414e-06 ; 0.325727 -1.426414e-06 0.000000e+00 2.684427e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 288 305 + C_GB_1_Protein_38 CA_GB_1_Protein_41 1 0.000000e+00 5.166221e-06 ; 0.362603 -5.166221e-06 0.000000e+00 2.006408e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 288 306 + C_GB_1_Protein_38 C_GB_1_Protein_41 1 0.000000e+00 3.043274e-06 ; 0.346959 -3.043274e-06 0.000000e+00 1.706082e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 307 + C_GB_1_Protein_38 O_GB_1_Protein_41 1 0.000000e+00 1.004670e-06 ; 0.316351 -1.004670e-06 0.000000e+00 2.389045e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 288 308 + C_GB_1_Protein_38 CA_GB_1_Protein_42 1 0.000000e+00 1.314435e-05 ; 0.391948 -1.314435e-05 0.000000e+00 4.832375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 288 310 + C_GB_1_Protein_38 CB_GB_1_Protein_42 1 0.000000e+00 7.234446e-06 ; 0.372921 -7.234446e-06 0.000000e+00 1.365422e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 288 311 + C_GB_1_Protein_38 CG_GB_1_Protein_42 1 0.000000e+00 7.173469e-06 ; 0.372658 -7.173469e-06 0.000000e+00 1.267995e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 288 312 + C_GB_1_Protein_38 OE1_GB_1_Protein_42 1 0.000000e+00 6.757214e-07 ; 0.306065 -6.757214e-07 0.000000e+00 4.920700e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 314 + C_GB_1_Protein_38 OE2_GB_1_Protein_42 1 0.000000e+00 7.116153e-07 ; 0.307388 -7.116153e-07 0.000000e+00 7.431800e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 315 + C_GB_1_Protein_38 CZ2_GB_1_Protein_43 1 0.000000e+00 2.869664e-06 ; 0.345265 -2.869664e-06 0.000000e+00 1.020677e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 327 + C_GB_1_Protein_38 CZ3_GB_1_Protein_43 1 0.000000e+00 2.765353e-06 ; 0.344201 -2.765353e-06 0.000000e+00 7.496100e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 328 + C_GB_1_Protein_38 CH2_GB_1_Protein_43 1 0.000000e+00 2.726460e-06 ; 0.343795 -2.726460e-06 0.000000e+00 6.681175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 329 + C_GB_1_Protein_38 CG2_GB_1_Protein_44 1 0.000000e+00 5.005228e-06 ; 0.361647 -5.005228e-06 0.000000e+00 7.206425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 288 336 C_GB_1_Protein_38 CD_GB_1_Protein_56 1 3.476788e-03 1.957489e-05 ; 0.421781 1.543821e-01 7.151018e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 288 431 C_GB_1_Protein_38 OE1_GB_1_Protein_56 1 1.572347e-03 3.674909e-06 ; 0.364292 1.681862e-01 1.123394e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 432 C_GB_1_Protein_38 OE2_GB_1_Protein_56 1 1.505488e-03 3.457244e-06 ; 0.363225 1.638946e-01 9.762175e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 288 433 @@ -10340,12 +13553,30 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 O_GB_1_Protein_38 CG_GB_1_Protein_40 1 0.000000e+00 3.303636e-07 ; 0.288347 -3.303636e-07 5.040726e-01 1.286750e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 300 O_GB_1_Protein_38 OD1_GB_1_Protein_40 1 0.000000e+00 8.304870e-07 ; 0.311371 -8.304870e-07 6.074535e-01 2.653420e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 289 301 O_GB_1_Protein_38 OD2_GB_1_Protein_40 1 0.000000e+00 6.938901e-07 ; 0.306743 -6.938901e-07 6.116694e-01 2.499023e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 289 302 + O_GB_1_Protein_38 C_GB_1_Protein_40 1 0.000000e+00 5.984443e-07 ; 0.302983 -5.984443e-07 0.000000e+00 2.791880e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 303 O_GB_1_Protein_38 O_GB_1_Protein_40 1 0.000000e+00 1.078530e-05 ; 0.385540 -1.078530e-05 6.689575e-04 8.110639e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 289 304 - O_GB_1_Protein_38 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 308 - O_GB_1_Protein_38 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 289 314 - O_GB_1_Protein_38 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 289 315 - O_GB_1_Protein_38 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 317 + O_GB_1_Protein_38 N_GB_1_Protein_41 1 0.000000e+00 1.118361e-06 ; 0.319189 -1.118361e-06 0.000000e+00 2.210251e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 289 305 + O_GB_1_Protein_38 CA_GB_1_Protein_41 1 0.000000e+00 2.369702e-06 ; 0.339801 -2.369702e-06 0.000000e+00 1.857586e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 306 + O_GB_1_Protein_38 C_GB_1_Protein_41 1 0.000000e+00 1.034146e-06 ; 0.317114 -1.034146e-06 0.000000e+00 3.142407e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 307 + O_GB_1_Protein_38 O_GB_1_Protein_41 1 0.000000e+00 7.733234e-06 ; 0.374999 -7.733234e-06 0.000000e+00 1.000322e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 289 308 + O_GB_1_Protein_38 N_GB_1_Protein_42 1 0.000000e+00 4.988770e-07 ; 0.298423 -4.988770e-07 0.000000e+00 6.198375e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 289 309 + O_GB_1_Protein_38 CA_GB_1_Protein_42 1 0.000000e+00 4.734006e-06 ; 0.359972 -4.734006e-06 0.000000e+00 1.340422e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 289 310 + O_GB_1_Protein_38 CB_GB_1_Protein_42 1 0.000000e+00 2.365429e-06 ; 0.339750 -2.365429e-06 0.000000e+00 1.737780e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 311 + O_GB_1_Protein_38 CG_GB_1_Protein_42 1 0.000000e+00 2.278792e-06 ; 0.338695 -2.278792e-06 0.000000e+00 1.248695e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 312 + O_GB_1_Protein_38 CD_GB_1_Protein_42 1 0.000000e+00 8.910227e-07 ; 0.313202 -8.910227e-07 0.000000e+00 8.303775e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 313 + O_GB_1_Protein_38 OE1_GB_1_Protein_42 1 0.000000e+00 3.053179e-06 ; 0.347053 -3.053179e-06 0.000000e+00 3.308007e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 289 314 + O_GB_1_Protein_38 OE2_GB_1_Protein_42 1 0.000000e+00 3.038146e-06 ; 0.346910 -3.038146e-06 0.000000e+00 3.154228e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 289 315 + O_GB_1_Protein_38 O_GB_1_Protein_42 1 0.000000e+00 3.626301e-06 ; 0.352064 -3.626301e-06 0.000000e+00 2.278630e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 289 317 + O_GB_1_Protein_38 CB_GB_1_Protein_43 1 0.000000e+00 2.074331e-06 ; 0.336052 -2.074331e-06 0.000000e+00 5.724125e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 320 + O_GB_1_Protein_38 NE1_GB_1_Protein_43 1 0.000000e+00 6.494821e-07 ; 0.305057 -6.494821e-07 0.000000e+00 5.833200e-04 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 289 324 + O_GB_1_Protein_38 CE2_GB_1_Protein_43 1 0.000000e+00 8.445972e-07 ; 0.311808 -8.445972e-07 0.000000e+00 5.392525e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 325 + O_GB_1_Protein_38 CE3_GB_1_Protein_43 1 0.000000e+00 8.907202e-07 ; 0.313193 -8.907202e-07 0.000000e+00 8.280450e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 326 + O_GB_1_Protein_38 CZ2_GB_1_Protein_43 1 0.000000e+00 9.188890e-07 ; 0.314006 -9.188890e-07 0.000000e+00 1.075995e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 327 + O_GB_1_Protein_38 CZ3_GB_1_Protein_43 1 0.000000e+00 9.252614e-07 ; 0.314187 -9.252614e-07 0.000000e+00 1.141680e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 328 + O_GB_1_Protein_38 CH2_GB_1_Protein_43 1 0.000000e+00 9.124607e-07 ; 0.313823 -9.124607e-07 0.000000e+00 1.013562e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 329 O_GB_1_Protein_38 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 331 + O_GB_1_Protein_38 CB_GB_1_Protein_44 1 0.000000e+00 4.504595e-06 ; 0.358485 -4.504595e-06 0.000000e+00 8.765775e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 289 334 + O_GB_1_Protein_38 CG2_GB_1_Protein_44 1 0.000000e+00 1.556853e-06 ; 0.328111 -1.556853e-06 0.000000e+00 5.996150e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 289 336 O_GB_1_Protein_38 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 338 O_GB_1_Protein_38 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 350 O_GB_1_Protein_38 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 289 355 @@ -10362,7 +13593,6 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 O_GB_1_Protein_38 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 412 O_GB_1_Protein_38 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 419 O_GB_1_Protein_38 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 289 426 - O_GB_1_Protein_38 CB_GB_1_Protein_56 1 0.000000e+00 2.168029e-06 ; 0.337292 -2.168029e-06 2.558875e-04 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 429 O_GB_1_Protein_38 CG_GB_1_Protein_56 1 7.235683e-04 1.603696e-06 ; 0.361083 8.161633e-02 6.611780e-03 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 289 430 O_GB_1_Protein_38 CD_GB_1_Protein_56 1 1.354990e-03 2.389952e-06 ; 0.347597 1.920538e-01 2.453049e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 289 431 O_GB_1_Protein_38 OE1_GB_1_Protein_56 1 5.054317e-04 2.880933e-07 ; 0.287946 2.216827e-01 6.467740e-01 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 289 432 @@ -10374,8 +13604,18 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 N_GB_1_Protein_39 CG_GB_1_Protein_40 1 0.000000e+00 2.072465e-06 ; 0.336027 -2.072465e-06 1.179587e-01 3.621985e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 300 N_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 1.146220e-06 ; 0.319845 -1.146220e-06 1.820520e-02 2.051085e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 301 N_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 1.706916e-06 ; 0.330637 -1.706916e-06 2.058230e-02 2.108076e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 302 - N_GB_1_Protein_39 C_GB_1_Protein_40 1 0.000000e+00 2.161382e-06 ; 0.337205 -2.161382e-06 1.212500e-06 4.006296e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 303 - N_GB_1_Protein_39 CB_GB_1_Protein_56 1 0.000000e+00 4.770113e-06 ; 0.360200 -4.770113e-06 4.641250e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 290 429 + N_GB_1_Protein_39 C_GB_1_Protein_40 1 0.000000e+00 9.976698e-07 ; 0.316166 -9.976698e-07 1.212500e-06 4.006296e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 303 + N_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 2.788723e-07 ; 0.284305 -2.788723e-07 0.000000e+00 1.753220e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 290 304 + N_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 5.725076e-07 ; 0.301867 -5.725076e-07 0.000000e+00 1.735111e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 290 305 + N_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 4.727633e-06 ; 0.359932 -4.727633e-06 0.000000e+00 4.128283e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 290 306 + N_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 3.911103e-06 ; 0.354289 -3.911103e-06 0.000000e+00 7.481700e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 290 311 + N_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 3.982249e-06 ; 0.354822 -3.982249e-06 0.000000e+00 8.682250e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 290 312 + N_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 1.567662e-06 ; 0.328300 -1.567662e-06 0.000000e+00 6.198375e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 313 + N_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 4.115781e-07 ; 0.293678 -4.115781e-07 0.000000e+00 7.224875e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 314 + N_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 3.992080e-07 ; 0.292932 -3.992080e-07 0.000000e+00 5.655875e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 315 + N_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 1.212395e-06 ; 0.321344 -1.212395e-06 0.000000e+00 7.031200e-04 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 290 324 + N_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 1.708037e-06 ; 0.330655 -1.708037e-06 0.000000e+00 1.267975e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 327 + N_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 1.552491e-06 ; 0.328034 -1.552491e-06 0.000000e+00 5.737000e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 329 N_GB_1_Protein_39 CD_GB_1_Protein_56 1 2.406429e-03 1.171484e-05 ; 0.411681 1.235804e-01 2.610091e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 290 431 N_GB_1_Protein_39 OE1_GB_1_Protein_56 1 1.347197e-03 3.262922e-06 ; 0.366462 1.390578e-01 4.331107e-02 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 432 N_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.277768e-03 3.055030e-06 ; 0.365674 1.336069e-01 3.623580e-02 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 290 433 @@ -10387,14 +13627,34 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 CA_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 8.924542e-06 ; 0.379503 -8.924542e-06 2.879362e-01 6.614077e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 291 304 CA_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 6.948864e-06 ; 0.371672 -6.948864e-06 8.792228e-01 5.171180e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 291 305 CA_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 3.335100e-05 ; 0.423571 -3.335100e-05 7.759498e-01 3.227670e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 306 - CA_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 3.849092e-06 ; 0.353818 -3.849092e-06 1.120350e-04 3.325089e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 291 308 - CA_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 7.003479e-06 ; 0.371914 -7.003479e-06 1.264675e-04 5.431127e-03 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 291 324 - CA_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 2.553822e-05 ; 0.414253 -2.553822e-05 1.000000e-07 5.428297e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 327 + CA_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 7.179529e-06 ; 0.372685 -7.179529e-06 0.000000e+00 1.634315e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 307 + CA_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 3.088984e-06 ; 0.347391 -3.088984e-06 1.120350e-04 3.325089e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 291 308 + CA_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 3.305938e-06 ; 0.349361 -3.305938e-06 0.000000e+00 5.313860e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 291 309 + CA_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 3.912894e-05 ; 0.429248 -3.912894e-05 0.000000e+00 1.461607e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 310 + CA_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 2.380635e-05 ; 0.411836 -2.380635e-05 0.000000e+00 1.653316e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 311 + CA_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 2.045657e-05 ; 0.406664 -2.045657e-05 0.000000e+00 1.736663e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 312 + CA_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 6.537967e-06 ; 0.369789 -6.537967e-06 0.000000e+00 6.413852e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 313 + CA_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 4.262239e-06 ; 0.356837 -4.262239e-06 0.000000e+00 3.584667e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 291 314 + CA_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 4.207021e-06 ; 0.356449 -4.207021e-06 0.000000e+00 3.159390e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 291 315 + CA_GB_1_Protein_39 C_GB_1_Protein_42 1 0.000000e+00 1.424961e-05 ; 0.394594 -1.424961e-05 0.000000e+00 9.267375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 316 + CA_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 5.033197e-06 ; 0.361815 -5.033197e-06 0.000000e+00 2.332372e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 291 317 + CA_GB_1_Protein_39 CA_GB_1_Protein_43 1 0.000000e+00 7.403556e-05 ; 0.452675 -7.403556e-05 0.000000e+00 1.237290e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 319 + CA_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 3.686139e-05 ; 0.427118 -3.686139e-05 0.000000e+00 1.550110e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 320 + CA_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 1.617302e-05 ; 0.398779 -1.617302e-05 0.000000e+00 2.877987e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 322 + CA_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 5.341507e-06 ; 0.363612 -5.341507e-06 1.264675e-04 5.431127e-03 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 291 324 + CA_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 1.605338e-05 ; 0.398533 -1.605338e-05 0.000000e+00 2.682117e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 325 + CA_GB_1_Protein_39 CE3_GB_1_Protein_43 1 0.000000e+00 1.452077e-05 ; 0.395214 -1.452077e-05 0.000000e+00 1.087270e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 326 + CA_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 1.123180e-05 ; 0.386845 -1.123180e-05 1.000000e-07 5.428297e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 327 + CA_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 1.625894e-05 ; 0.398955 -1.625894e-05 0.000000e+00 3.027427e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 328 + CA_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 6.661540e-06 ; 0.370366 -6.661540e-06 0.000000e+00 5.066032e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 291 329 + CA_GB_1_Protein_39 CA_GB_1_Protein_44 1 0.000000e+00 7.212385e-05 ; 0.451689 -7.212385e-05 0.000000e+00 9.887500e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 333 + CA_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 8.318566e-05 ; 0.457092 -8.318566e-05 0.000000e+00 3.619017e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 334 + CA_GB_1_Protein_39 OG1_GB_1_Protein_44 1 0.000000e+00 6.333368e-06 ; 0.368810 -6.333368e-06 0.000000e+00 1.019657e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 291 335 + CA_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 2.895418e-05 ; 0.418610 -2.895418e-05 0.000000e+00 2.479330e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 291 336 + CA_GB_1_Protein_39 OH_GB_1_Protein_45 1 0.000000e+00 5.770577e-06 ; 0.365961 -5.770577e-06 0.000000e+00 4.794925e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 291 348 CA_GB_1_Protein_39 CB_GB_1_Protein_54 1 2.119744e-02 6.337795e-04 ; 0.557112 1.772428e-01 1.510891e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 415 CA_GB_1_Protein_39 CG1_GB_1_Protein_54 1 1.257489e-02 1.863819e-04 ; 0.495621 2.121021e-01 4.727229e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 291 416 CA_GB_1_Protein_39 CG2_GB_1_Protein_54 1 1.101827e-02 1.762081e-04 ; 0.501940 1.722426e-01 1.282852e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 291 417 - CA_GB_1_Protein_39 CA_GB_1_Protein_55 1 0.000000e+00 1.310874e-04 ; 0.474748 -1.310874e-04 2.100000e-07 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 421 - CA_GB_1_Protein_39 N_GB_1_Protein_56 1 0.000000e+00 8.262140e-06 ; 0.377072 -8.262140e-06 2.278050e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 291 427 CA_GB_1_Protein_39 CA_GB_1_Protein_56 1 1.876691e-02 5.243909e-04 ; 0.550863 1.679076e-01 1.113200e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 291 428 CA_GB_1_Protein_39 CB_GB_1_Protein_56 1 9.906229e-03 1.148796e-04 ; 0.475761 2.135569e-01 4.957700e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 429 CA_GB_1_Protein_39 CG_GB_1_Protein_56 1 5.711178e-03 3.492728e-05 ; 0.427635 2.334676e-01 9.510931e-01 3.999450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 291 430 @@ -10404,19 +13664,47 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 CB_GB_1_Protein_39 CA_GB_1_Protein_40 1 0.000000e+00 6.643646e-05 ; 0.448608 -6.643646e-05 9.999978e-01 9.999818e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 298 CB_GB_1_Protein_39 CB_GB_1_Protein_40 1 0.000000e+00 5.494344e-05 ; 0.441563 -5.494344e-05 8.789521e-01 8.870221e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 299 CB_GB_1_Protein_39 CG_GB_1_Protein_40 1 0.000000e+00 1.472877e-04 ; 0.479381 -1.472877e-04 4.723462e-03 1.194371e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 300 - CB_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 5.851102e-06 ; 0.366384 -5.851102e-06 6.372500e-06 4.828731e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 301 - CB_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 5.398388e-06 ; 0.363933 -5.398388e-06 2.022200e-04 4.448937e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 302 + CB_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 3.982293e-06 ; 0.354822 -3.982293e-06 6.372500e-06 4.828731e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 301 + CB_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 5.041303e-06 ; 0.361864 -5.041303e-06 2.022200e-04 4.448937e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 302 CB_GB_1_Protein_39 C_GB_1_Protein_40 1 0.000000e+00 1.513041e-05 ; 0.396571 -1.513041e-05 9.696657e-01 8.431301e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 303 CB_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 8.621468e-06 ; 0.378412 -8.621468e-06 1.958738e-01 4.056303e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 292 304 CB_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 1.651279e-05 ; 0.399471 -1.651279e-05 7.717618e-01 2.648589e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 292 305 CB_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 5.893055e-05 ; 0.444149 -5.893055e-05 7.132340e-01 2.353112e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 306 CB_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 8.657032e-06 ; 0.378542 -8.657032e-06 7.207575e-04 4.087210e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 307 CB_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 5.014042e-06 ; 0.361700 -5.014042e-06 6.711175e-04 5.386518e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 292 308 - CB_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 1.034894e-05 ; 0.384215 -1.034894e-05 2.744425e-04 9.205970e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 322 + CB_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 3.635069e-06 ; 0.352135 -3.635069e-06 0.000000e+00 5.420560e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 292 309 + CB_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 4.773682e-05 ; 0.436420 -4.773682e-05 0.000000e+00 2.404432e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 310 + CB_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 2.638322e-05 ; 0.415378 -2.638322e-05 0.000000e+00 2.096553e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 311 + CB_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 2.728823e-05 ; 0.416548 -2.728823e-05 0.000000e+00 2.543214e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 312 + CB_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 1.245743e-05 ; 0.390199 -1.245743e-05 0.000000e+00 1.357197e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 313 + CB_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 5.954069e-06 ; 0.366917 -5.954069e-06 0.000000e+00 7.908737e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 315 + CB_GB_1_Protein_39 C_GB_1_Protein_42 1 0.000000e+00 1.494355e-05 ; 0.396160 -1.494355e-05 0.000000e+00 1.394800e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 316 + CB_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 5.340249e-06 ; 0.363605 -5.340249e-06 0.000000e+00 4.117885e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 292 317 + CB_GB_1_Protein_39 N_GB_1_Protein_43 1 0.000000e+00 8.086745e-06 ; 0.376398 -8.086745e-06 0.000000e+00 7.693200e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 292 318 + CB_GB_1_Protein_39 CA_GB_1_Protein_43 1 0.000000e+00 2.919316e-05 ; 0.418897 -2.919316e-05 0.000000e+00 4.682070e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 319 + CB_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 2.086974e-05 ; 0.407343 -2.086974e-05 0.000000e+00 6.082465e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 320 + CB_GB_1_Protein_39 CG_GB_1_Protein_43 1 0.000000e+00 1.649453e-05 ; 0.399434 -1.649453e-05 0.000000e+00 3.478182e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 321 + CB_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 9.481108e-06 ; 0.381421 -9.481108e-06 2.744425e-04 9.205970e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 322 + CB_GB_1_Protein_39 CD2_GB_1_Protein_43 1 0.000000e+00 5.504997e-06 ; 0.364527 -5.504997e-06 0.000000e+00 4.665707e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 323 CB_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 7.185774e-06 ; 0.372712 -7.185774e-06 2.635127e-03 1.531981e-02 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 292 324 - CB_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 8.219366e-06 ; 0.376909 -8.219366e-06 4.270150e-04 1.037309e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 325 + CB_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 8.101904e-06 ; 0.376457 -8.101904e-06 4.270150e-04 1.037309e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 325 + CB_GB_1_Protein_39 CE3_GB_1_Protein_43 1 0.000000e+00 8.301023e-06 ; 0.377220 -8.301023e-06 0.000000e+00 5.574830e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 326 CB_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 9.784249e-05 ; 0.463316 -9.784249e-05 5.180480e-03 1.519906e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 327 - CB_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 1.772905e-05 ; 0.401844 -1.772905e-05 1.818125e-04 1.164418e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 329 + CB_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 1.274706e-05 ; 0.390947 -1.274706e-05 0.000000e+00 8.736347e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 328 + CB_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 1.616231e-05 ; 0.398757 -1.616231e-05 1.818125e-04 1.164418e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 329 + CB_GB_1_Protein_39 O_GB_1_Protein_43 1 0.000000e+00 4.937218e-06 ; 0.361235 -4.937218e-06 0.000000e+00 1.952667e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 292 331 + CB_GB_1_Protein_39 CA_GB_1_Protein_44 1 0.000000e+00 8.424012e-05 ; 0.457572 -8.424012e-05 0.000000e+00 4.095492e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 333 + CB_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 4.701866e-05 ; 0.435869 -4.701866e-05 0.000000e+00 5.554905e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 334 + CB_GB_1_Protein_39 OG1_GB_1_Protein_44 1 0.000000e+00 6.645521e-06 ; 0.370292 -6.645521e-06 0.000000e+00 1.549522e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 292 335 + CB_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 2.362239e-05 ; 0.411570 -2.362239e-05 0.000000e+00 6.313212e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 292 336 + CB_GB_1_Protein_39 CB_GB_1_Protein_45 1 0.000000e+00 3.205254e-05 ; 0.422171 -3.205254e-05 0.000000e+00 4.848125e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 341 + CB_GB_1_Protein_39 CE1_GB_1_Protein_45 1 0.000000e+00 1.440740e-05 ; 0.394956 -1.440740e-05 0.000000e+00 1.017022e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 345 + CB_GB_1_Protein_39 CE2_GB_1_Protein_45 1 0.000000e+00 1.399449e-05 ; 0.394000 -1.399449e-05 0.000000e+00 7.974100e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 346 + CB_GB_1_Protein_39 CZ_GB_1_Protein_45 1 0.000000e+00 1.475590e-05 ; 0.395744 -1.475590e-05 0.000000e+00 1.248815e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 347 + CB_GB_1_Protein_39 OH_GB_1_Protein_45 1 0.000000e+00 6.870226e-06 ; 0.371319 -6.870226e-06 0.000000e+00 2.094245e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 292 348 + CB_GB_1_Protein_39 CB_GB_1_Protein_46 1 0.000000e+00 3.306667e-05 ; 0.423268 -3.306667e-05 0.000000e+00 6.194800e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 353 + CB_GB_1_Protein_39 CG_GB_1_Protein_46 1 0.000000e+00 1.368135e-05 ; 0.393258 -1.368135e-05 0.000000e+00 6.630700e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 354 + CB_GB_1_Protein_39 OD1_GB_1_Protein_46 1 0.000000e+00 3.661514e-06 ; 0.352348 -3.661514e-06 0.000000e+00 9.073625e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 292 355 CB_GB_1_Protein_39 CA_GB_1_Protein_54 1 2.072048e-02 6.347531e-04 ; 0.559372 1.690966e-01 1.157363e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 414 CB_GB_1_Protein_39 CB_GB_1_Protein_54 1 1.457321e-02 2.287795e-04 ; 0.500392 2.320775e-01 9.088031e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 415 CB_GB_1_Protein_39 CG1_GB_1_Protein_54 1 5.781805e-03 3.571339e-05 ; 0.428346 2.340108e-01 9.681495e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 292 416 @@ -10424,7 +13712,6 @@ ND2_GB_1_Protein_37 CG2_GB_1_Protein_39 1 0.000000e+00 8.590014e-05 ; 0.4583 CB_GB_1_Protein_39 C_GB_1_Protein_54 1 5.343290e-03 7.664875e-05 ; 0.492927 9.312202e-02 9.634335e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 418 CB_GB_1_Protein_39 O_GB_1_Protein_54 1 3.325472e-03 2.484035e-05 ; 0.442131 1.112984e-01 1.746305e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 292 419 CB_GB_1_Protein_39 CA_GB_1_Protein_55 1 1.047978e-02 3.427450e-04 ; 0.565505 8.010746e-02 6.293270e-03 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 421 - CB_GB_1_Protein_39 C_GB_1_Protein_55 1 0.000000e+00 1.451446e-05 ; 0.395200 -1.451446e-05 1.933175e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 292 425 CB_GB_1_Protein_39 CA_GB_1_Protein_56 1 1.955395e-02 5.191064e-04 ; 0.546181 1.841419e-01 1.893535e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 292 428 CB_GB_1_Protein_39 CB_GB_1_Protein_56 1 9.470801e-03 1.063742e-04 ; 0.473233 2.108031e-01 4.530501e-01 3.329000e-05 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 429 CB_GB_1_Protein_39 CG_GB_1_Protein_56 1 6.799942e-03 4.993271e-05 ; 0.440873 2.315076e-01 8.920134e-01 2.000775e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 292 430 @@ -10435,19 +13722,55 @@ CG1_GB_1_Protein_39 O_GB_1_Protein_39 1 0.000000e+00 3.469445e-06 ; 0.3507 CG1_GB_1_Protein_39 N_GB_1_Protein_40 1 0.000000e+00 2.789514e-06 ; 0.344451 -2.789514e-06 9.998602e-01 9.803012e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 297 CG1_GB_1_Protein_39 CA_GB_1_Protein_40 1 0.000000e+00 1.554802e-05 ; 0.397472 -1.554802e-05 9.930245e-01 7.664397e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 298 CG1_GB_1_Protein_39 CB_GB_1_Protein_40 1 0.000000e+00 4.359100e-05 ; 0.433128 -4.359100e-05 1.480149e-01 2.052365e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 299 -CG1_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 6.372153e-06 ; 0.368998 -6.372153e-06 1.175925e-04 2.411191e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 301 -CG1_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 4.678691e-06 ; 0.359620 -4.678691e-06 8.193000e-05 2.426819e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 302 +CG1_GB_1_Protein_39 CG_GB_1_Protein_40 1 0.000000e+00 5.749277e-06 ; 0.365848 -5.749277e-06 0.000000e+00 4.391648e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 300 +CG1_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 6.157017e-06 ; 0.367943 -6.157017e-06 1.175925e-04 2.411191e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 301 +CG1_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 4.406341e-06 ; 0.357827 -4.406341e-06 8.193000e-05 2.426819e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 302 CG1_GB_1_Protein_39 C_GB_1_Protein_40 1 0.000000e+00 3.075273e-06 ; 0.347262 -3.075273e-06 9.116931e-01 3.817156e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 303 CG1_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 3.005098e-06 ; 0.346594 -3.005098e-06 2.691586e-01 2.434843e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 293 304 CG1_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 4.372338e-06 ; 0.357596 -4.372338e-06 8.565669e-01 1.519056e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 305 CG1_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 1.139234e-05 ; 0.387303 -1.139234e-05 8.786157e-01 1.555027e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 306 CG1_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 1.664754e-05 ; 0.399741 -1.664754e-05 7.780834e-02 4.188594e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 307 CG1_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 1.603760e-05 ; 0.398500 -1.603760e-05 7.593655e-03 4.076858e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 293 308 +CG1_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 1.870010e-06 ; 0.333161 -1.870010e-06 0.000000e+00 1.097930e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 309 +CG1_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 2.630944e-05 ; 0.415282 -2.630944e-05 0.000000e+00 2.453246e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 310 +CG1_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 1.444280e-05 ; 0.395037 -1.444280e-05 0.000000e+00 1.730193e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 311 +CG1_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 2.086246e-05 ; 0.407331 -2.086246e-05 0.000000e+00 1.911044e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 312 +CG1_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 9.298349e-06 ; 0.380803 -9.298349e-06 0.000000e+00 1.291540e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 313 +CG1_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 2.957781e-06 ; 0.346136 -2.957781e-06 0.000000e+00 6.955797e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 314 +CG1_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 3.986004e-06 ; 0.354850 -3.986004e-06 0.000000e+00 7.358020e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 315 +CG1_GB_1_Protein_39 C_GB_1_Protein_42 1 0.000000e+00 5.919049e-06 ; 0.366737 -5.919049e-06 0.000000e+00 3.187362e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 316 +CG1_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 1.945233e-06 ; 0.334257 -1.945233e-06 0.000000e+00 4.367582e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 293 317 +CG1_GB_1_Protein_39 N_GB_1_Protein_43 1 0.000000e+00 3.055047e-06 ; 0.347071 -3.055047e-06 0.000000e+00 1.097750e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 318 +CG1_GB_1_Protein_39 CA_GB_1_Protein_43 1 0.000000e+00 1.248866e-05 ; 0.390280 -1.248866e-05 0.000000e+00 7.387805e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 319 +CG1_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 1.108081e-05 ; 0.386409 -1.108081e-05 0.000000e+00 7.394085e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 320 +CG1_GB_1_Protein_39 CG_GB_1_Protein_43 1 0.000000e+00 5.908833e-06 ; 0.366684 -5.908833e-06 0.000000e+00 3.134822e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 321 CG1_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 4.675210e-06 ; 0.359598 -4.675210e-06 9.851250e-04 8.995195e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 322 +CG1_GB_1_Protein_39 CD2_GB_1_Protein_43 1 0.000000e+00 2.666591e-06 ; 0.343160 -2.666591e-06 0.000000e+00 4.855625e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 323 CG1_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 2.044668e-05 ; 0.406648 -2.044668e-05 7.731727e-03 1.290715e-02 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 293 324 CG1_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 3.697918e-06 ; 0.352639 -3.697918e-06 1.633995e-03 1.013749e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 325 +CG1_GB_1_Protein_39 CE3_GB_1_Protein_43 1 0.000000e+00 7.150942e-06 ; 0.372561 -7.150942e-06 0.000000e+00 7.642647e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 326 CG1_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 4.136170e-05 ; 0.431238 -4.136170e-05 8.546352e-03 1.344243e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 327 -CG1_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 8.955160e-06 ; 0.379612 -8.955160e-06 1.142200e-04 1.077847e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 329 +CG1_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 1.334839e-05 ; 0.392451 -1.334839e-05 0.000000e+00 8.817712e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 328 +CG1_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 8.102132e-06 ; 0.376458 -8.102132e-06 1.142200e-04 1.077847e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 329 +CG1_GB_1_Protein_39 C_GB_1_Protein_43 1 0.000000e+00 5.176932e-06 ; 0.362665 -5.176932e-06 0.000000e+00 9.529000e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 330 +CG1_GB_1_Protein_39 O_GB_1_Protein_43 1 0.000000e+00 1.774256e-06 ; 0.331704 -1.774256e-06 0.000000e+00 1.822215e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 293 331 +CG1_GB_1_Protein_39 CA_GB_1_Protein_44 1 0.000000e+00 2.893598e-05 ; 0.418588 -2.893598e-05 0.000000e+00 2.464752e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 333 +CG1_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 2.022018e-05 ; 0.406271 -2.022018e-05 0.000000e+00 4.682103e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 334 +CG1_GB_1_Protein_39 OG1_GB_1_Protein_44 1 0.000000e+00 2.349552e-06 ; 0.339559 -2.349552e-06 0.000000e+00 1.255607e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 293 335 +CG1_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 1.308111e-05 ; 0.391790 -1.308111e-05 0.000000e+00 5.345457e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 293 336 +CG1_GB_1_Protein_39 CB_GB_1_Protein_45 1 0.000000e+00 1.193507e-05 ; 0.388808 -1.193507e-05 0.000000e+00 6.037775e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 341 +CG1_GB_1_Protein_39 CD1_GB_1_Protein_45 1 0.000000e+00 4.737448e-06 ; 0.359994 -4.737448e-06 0.000000e+00 4.661275e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 343 +CG1_GB_1_Protein_39 CD2_GB_1_Protein_45 1 0.000000e+00 5.207880e-06 ; 0.362846 -5.207880e-06 0.000000e+00 1.002110e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 344 +CG1_GB_1_Protein_39 CE1_GB_1_Protein_45 1 0.000000e+00 5.447194e-06 ; 0.364207 -5.447194e-06 0.000000e+00 1.479162e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 345 +CG1_GB_1_Protein_39 CE2_GB_1_Protein_45 1 0.000000e+00 5.219876e-06 ; 0.362915 -5.219876e-06 0.000000e+00 1.021860e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 346 +CG1_GB_1_Protein_39 CZ_GB_1_Protein_45 1 0.000000e+00 5.536549e-06 ; 0.364701 -5.536549e-06 0.000000e+00 1.710625e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 347 +CG1_GB_1_Protein_39 OH_GB_1_Protein_45 1 0.000000e+00 2.430243e-06 ; 0.340516 -2.430243e-06 0.000000e+00 1.692770e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 293 348 +CG1_GB_1_Protein_39 CA_GB_1_Protein_46 1 0.000000e+00 2.432656e-05 ; 0.412579 -2.432656e-05 0.000000e+00 5.537450e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 352 +CG1_GB_1_Protein_39 CB_GB_1_Protein_46 1 0.000000e+00 1.235598e-05 ; 0.389933 -1.235598e-05 0.000000e+00 7.996425e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 293 353 +CG1_GB_1_Protein_39 CG_GB_1_Protein_46 1 0.000000e+00 5.235662e-06 ; 0.363006 -5.235662e-06 0.000000e+00 1.048445e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 354 +CG1_GB_1_Protein_39 OD1_GB_1_Protein_46 1 0.000000e+00 1.351401e-06 ; 0.324264 -1.351401e-06 0.000000e+00 1.066307e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 355 +CG1_GB_1_Protein_39 OD2_GB_1_Protein_46 1 0.000000e+00 1.352900e-06 ; 0.324294 -1.352900e-06 0.000000e+00 1.076455e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 293 356 +CG1_GB_1_Protein_39 CB_GB_1_Protein_53 1 0.000000e+00 2.422142e-05 ; 0.412430 -2.422142e-05 0.000000e+00 5.352025e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 408 CG1_GB_1_Protein_39 CA_GB_1_Protein_54 1 1.181332e-02 1.558262e-04 ; 0.486084 2.238944e-01 6.953154e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 414 CG1_GB_1_Protein_39 CB_GB_1_Protein_54 1 4.020316e-03 1.726980e-05 ; 0.403185 2.339770e-01 9.670814e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 415 CG1_GB_1_Protein_39 CG1_GB_1_Protein_54 1 1.227480e-03 1.606515e-06 ; 0.330734 2.344681e-01 9.827476e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 293 416 @@ -10456,7 +13779,6 @@ CG1_GB_1_Protein_39 C_GB_1_Protein_54 1 4.787198e-03 2.782153e-05 ; 0.4240 CG1_GB_1_Protein_39 O_GB_1_Protein_54 1 1.555016e-03 3.047843e-06 ; 0.353761 1.983431e-01 3.013570e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 293 419 CG1_GB_1_Protein_39 N_GB_1_Protein_55 1 2.956002e-03 1.772451e-05 ; 0.426231 1.232467e-01 2.581742e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 420 CG1_GB_1_Protein_39 CA_GB_1_Protein_55 1 1.207174e-02 1.776448e-04 ; 0.495029 2.050819e-01 3.757026e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 421 -CG1_GB_1_Protein_39 CB_GB_1_Protein_55 1 0.000000e+00 3.039875e-05 ; 0.420312 -3.039875e-05 5.289750e-05 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 422 CG1_GB_1_Protein_39 C_GB_1_Protein_55 1 4.389177e-03 3.049067e-05 ; 0.436815 1.579571e-01 8.038418e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 293 425 CG1_GB_1_Protein_39 N_GB_1_Protein_56 1 3.240575e-03 1.407104e-05 ; 0.403909 1.865770e-01 2.050588e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 293 427 CG1_GB_1_Protein_39 CA_GB_1_Protein_56 1 7.748983e-03 6.722695e-05 ; 0.453297 2.232986e-01 6.818917e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 293 428 @@ -10468,23 +13790,53 @@ CG1_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.090189e-03 1.370430e-06 ; 0.3285 CG2_GB_1_Protein_39 O_GB_1_Protein_39 1 0.000000e+00 7.390717e-06 ; 0.373586 -7.390717e-06 9.911426e-01 9.585026e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 296 CG2_GB_1_Protein_39 N_GB_1_Protein_40 1 0.000000e+00 4.100881e-05 ; 0.430930 -4.100881e-05 9.506825e-01 9.527912e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 297 CG2_GB_1_Protein_39 CA_GB_1_Protein_40 1 0.000000e+00 1.939041e-04 ; 0.490492 -1.939041e-04 1.555029e-01 6.044371e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 298 -CG2_GB_1_Protein_39 CB_GB_1_Protein_40 1 0.000000e+00 1.181115e-05 ; 0.388470 -1.181115e-05 2.849300e-04 1.392779e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 299 +CG2_GB_1_Protein_39 CB_GB_1_Protein_40 1 0.000000e+00 1.110137e-05 ; 0.386469 -1.110137e-05 2.849300e-04 1.392779e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 299 +CG2_GB_1_Protein_39 CG_GB_1_Protein_40 1 0.000000e+00 6.759803e-06 ; 0.370818 -6.759803e-06 0.000000e+00 5.049247e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 300 +CG2_GB_1_Protein_39 OD1_GB_1_Protein_40 1 0.000000e+00 6.103266e-06 ; 0.367675 -6.103266e-06 0.000000e+00 2.608203e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 294 301 +CG2_GB_1_Protein_39 OD2_GB_1_Protein_40 1 0.000000e+00 3.529717e-06 ; 0.351273 -3.529717e-06 0.000000e+00 2.482474e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 294 302 CG2_GB_1_Protein_39 C_GB_1_Protein_40 1 0.000000e+00 3.831371e-06 ; 0.353682 -3.831371e-06 4.303305e-03 2.269853e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 303 CG2_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 3.466628e-06 ; 0.350746 -3.466628e-06 1.557032e-03 1.439746e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 304 CG2_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 1.214198e-05 ; 0.389365 -1.214198e-05 5.630887e-03 9.276620e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 305 CG2_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 4.257235e-05 ; 0.432276 -4.257235e-05 4.611697e-03 9.804104e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 306 -CG2_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 4.628300e-06 ; 0.359296 -4.628300e-06 1.111700e-04 3.060212e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 307 -CG2_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 9.741081e-06 ; 0.382282 -9.741081e-06 4.175000e-07 8.192870e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 322 -CG2_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 1.007807e-05 ; 0.383367 -1.007807e-05 3.936825e-04 1.148038e-02 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 294 324 -CG2_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 6.981427e-06 ; 0.371817 -6.981427e-06 1.060225e-04 9.100305e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 325 -CG2_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 1.021889e-05 ; 0.383811 -1.021889e-05 8.447500e-05 1.117603e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 327 +CG2_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 3.758636e-06 ; 0.353117 -3.758636e-06 1.111700e-04 3.060212e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 307 +CG2_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 6.384269e-06 ; 0.369056 -6.384269e-06 0.000000e+00 3.022356e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 308 +CG2_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 3.438521e-06 ; 0.350508 -3.438521e-06 0.000000e+00 3.216487e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 309 +CG2_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 1.457942e-05 ; 0.395347 -1.457942e-05 0.000000e+00 1.610541e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 310 +CG2_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 1.144746e-05 ; 0.387459 -1.144746e-05 0.000000e+00 1.179024e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 311 +CG2_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 1.155026e-05 ; 0.387748 -1.155026e-05 0.000000e+00 1.484917e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 312 +CG2_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 5.421981e-06 ; 0.364066 -5.421981e-06 0.000000e+00 1.024239e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 313 +CG2_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 1.722039e-06 ; 0.330880 -1.722039e-06 0.000000e+00 4.982472e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 294 314 +CG2_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 4.608215e-06 ; 0.359165 -4.608215e-06 0.000000e+00 7.000590e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 294 315 +CG2_GB_1_Protein_39 C_GB_1_Protein_42 1 0.000000e+00 5.294588e-06 ; 0.363345 -5.294588e-06 0.000000e+00 1.153940e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 316 +CG2_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 1.723109e-06 ; 0.330897 -1.723109e-06 0.000000e+00 1.402912e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 317 +CG2_GB_1_Protein_39 N_GB_1_Protein_43 1 0.000000e+00 2.870388e-06 ; 0.345272 -2.870388e-06 0.000000e+00 6.541575e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 318 +CG2_GB_1_Protein_39 CA_GB_1_Protein_43 1 0.000000e+00 2.976669e-05 ; 0.419576 -2.976669e-05 0.000000e+00 3.225812e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 319 +CG2_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 8.099573e-06 ; 0.376448 -8.099573e-06 0.000000e+00 4.583997e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 320 +CG2_GB_1_Protein_39 CG_GB_1_Protein_43 1 0.000000e+00 5.940101e-06 ; 0.366845 -5.940101e-06 0.000000e+00 3.298425e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 321 +CG2_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 5.439051e-06 ; 0.364161 -5.439051e-06 4.175000e-07 8.192870e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 322 +CG2_GB_1_Protein_39 CD2_GB_1_Protein_43 1 0.000000e+00 2.597034e-06 ; 0.342405 -2.597034e-06 0.000000e+00 4.549375e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 323 +CG2_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 1.000766e-05 ; 0.383143 -1.000766e-05 3.936825e-04 1.148038e-02 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 294 324 +CG2_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 6.082625e-06 ; 0.367571 -6.082625e-06 1.060225e-04 9.100305e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 325 +CG2_GB_1_Protein_39 CE3_GB_1_Protein_43 1 0.000000e+00 2.716117e-06 ; 0.343686 -2.716117e-06 0.000000e+00 5.316467e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 326 +CG2_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 9.180444e-06 ; 0.380398 -9.180444e-06 8.447500e-05 1.117603e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 327 +CG2_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 6.591292e-06 ; 0.370039 -6.591292e-06 0.000000e+00 8.389352e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 328 +CG2_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 5.521726e-06 ; 0.364619 -5.521726e-06 0.000000e+00 9.525527e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 329 +CG2_GB_1_Protein_39 C_GB_1_Protein_43 1 0.000000e+00 4.758726e-06 ; 0.360129 -4.758726e-06 0.000000e+00 4.825475e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 330 +CG2_GB_1_Protein_39 O_GB_1_Protein_43 1 0.000000e+00 1.665794e-06 ; 0.329965 -1.665794e-06 0.000000e+00 1.046570e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 331 +CG2_GB_1_Protein_39 CA_GB_1_Protein_44 1 0.000000e+00 2.910133e-05 ; 0.418787 -2.910133e-05 0.000000e+00 2.600372e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 333 +CG2_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 2.909534e-05 ; 0.418779 -2.909534e-05 0.000000e+00 4.746775e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 334 +CG2_GB_1_Protein_39 OG1_GB_1_Protein_44 1 0.000000e+00 2.466549e-06 ; 0.340937 -2.466549e-06 0.000000e+00 1.936310e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 294 335 +CG2_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 1.114609e-05 ; 0.386599 -1.114609e-05 0.000000e+00 4.481415e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 294 336 +CG2_GB_1_Protein_39 C_GB_1_Protein_44 1 0.000000e+00 4.892242e-06 ; 0.360960 -4.892242e-06 0.000000e+00 5.996300e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 337 +CG2_GB_1_Protein_39 CB_GB_1_Protein_45 1 0.000000e+00 1.191871e-05 ; 0.388764 -1.191871e-05 0.000000e+00 5.972200e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 341 +CG2_GB_1_Protein_39 CZ_GB_1_Protein_45 1 0.000000e+00 5.110439e-06 ; 0.362275 -5.110439e-06 0.000000e+00 8.551900e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 347 +CG2_GB_1_Protein_39 OH_GB_1_Protein_45 1 0.000000e+00 2.470328e-06 ; 0.340981 -2.470328e-06 0.000000e+00 1.963590e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 294 348 +CG2_GB_1_Protein_39 CB_GB_1_Protein_46 1 0.000000e+00 1.230428e-05 ; 0.389797 -1.230428e-05 0.000000e+00 7.725175e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 353 +CG2_GB_1_Protein_39 CG_GB_1_Protein_46 1 0.000000e+00 5.097052e-06 ; 0.362196 -5.097052e-06 0.000000e+00 8.367650e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 354 +CG2_GB_1_Protein_39 OD1_GB_1_Protein_46 1 0.000000e+00 1.308204e-06 ; 0.323387 -1.308204e-06 0.000000e+00 8.116975e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 294 355 CG2_GB_1_Protein_39 CB_GB_1_Protein_54 1 5.777142e-03 5.654772e-05 ; 0.462506 1.475540e-01 5.719204e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 415 CG2_GB_1_Protein_39 CG1_GB_1_Protein_54 1 2.384024e-03 8.595380e-06 ; 0.391585 1.653088e-01 1.022453e-01 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 294 416 CG2_GB_1_Protein_39 CG2_GB_1_Protein_54 1 1.512896e-03 5.958845e-06 ; 0.397398 9.602758e-02 1.059526e-02 0.000000e+00 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 294 417 -CG2_GB_1_Protein_39 O_GB_1_Protein_54 1 0.000000e+00 1.541076e-06 ; 0.327832 -1.541076e-06 3.785775e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 294 419 -CG2_GB_1_Protein_39 N_GB_1_Protein_55 1 0.000000e+00 2.859256e-06 ; 0.345161 -2.859256e-06 3.302675e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 420 -CG2_GB_1_Protein_39 C_GB_1_Protein_55 1 0.000000e+00 4.917916e-06 ; 0.361117 -4.917916e-06 3.349425e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 294 425 -CG2_GB_1_Protein_39 N_GB_1_Protein_56 1 0.000000e+00 2.819023e-06 ; 0.344753 -2.819023e-06 3.697000e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 294 427 CG2_GB_1_Protein_39 CA_GB_1_Protein_56 1 5.649878e-03 7.930475e-05 ; 0.491145 1.006280e-01 1.231649e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 294 428 CG2_GB_1_Protein_39 CB_GB_1_Protein_56 1 4.368262e-03 2.891922e-05 ; 0.433324 1.649570e-01 1.010751e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 429 CG2_GB_1_Protein_39 CG_GB_1_Protein_56 1 4.110635e-03 2.085311e-05 ; 0.414518 2.025755e-01 3.461204e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 294 430 @@ -10497,10 +13849,25 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 C_GB_1_Protein_39 O_GB_1_Protein_40 1 0.000000e+00 1.921767e-06 ; 0.333919 -1.921767e-06 6.347787e-01 9.231144e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 295 304 C_GB_1_Protein_39 N_GB_1_Protein_41 1 0.000000e+00 1.790291e-06 ; 0.331953 -1.790291e-06 9.918202e-01 9.777904e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 295 305 C_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 6.811371e-06 ; 0.371053 -6.811371e-06 8.161753e-01 6.698559e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 295 306 - C_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 1.911937e-06 ; 0.333777 -1.911937e-06 2.939875e-04 4.128907e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 307 - C_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 7.968886e-07 ; 0.310301 -7.968886e-07 1.907450e-04 6.225352e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 295 308 - C_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 2.921431e-06 ; 0.345780 -2.921431e-06 5.110250e-05 1.995647e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 295 324 - C_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 3.766971e-06 ; 0.353183 -3.766971e-06 6.526500e-05 2.071232e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 327 + C_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 1.762404e-06 ; 0.331519 -1.762404e-06 2.939875e-04 4.128907e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 307 + C_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 7.027803e-07 ; 0.307068 -7.027803e-07 1.907450e-04 6.225352e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 295 308 + C_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 9.257698e-07 ; 0.314202 -9.257698e-07 0.000000e+00 1.360274e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 295 309 + C_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 8.376420e-06 ; 0.377504 -8.376420e-06 0.000000e+00 1.775939e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 295 310 + C_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 4.750548e-06 ; 0.360077 -4.750548e-06 0.000000e+00 1.684438e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 295 311 + C_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 4.327434e-06 ; 0.357289 -4.327434e-06 0.000000e+00 1.829333e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 295 312 + C_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 3.276775e-06 ; 0.349103 -3.276775e-06 0.000000e+00 3.404710e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 313 + C_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 7.665563e-07 ; 0.309299 -7.665563e-07 0.000000e+00 1.396957e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 295 314 + C_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 7.648112e-07 ; 0.309240 -7.648112e-07 0.000000e+00 1.369232e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 295 315 + C_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 9.636203e-07 ; 0.315253 -9.636203e-07 0.000000e+00 1.630992e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 295 317 + C_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 6.495103e-06 ; 0.369586 -6.495103e-06 0.000000e+00 5.564900e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 295 320 + C_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 2.816450e-06 ; 0.344727 -2.816450e-06 0.000000e+00 8.719700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 322 + C_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 2.357391e-06 ; 0.339653 -2.357391e-06 5.110250e-05 1.995647e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 295 324 + C_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 2.703407e-06 ; 0.343552 -2.703407e-06 0.000000e+00 6.240600e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 325 + C_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 3.108815e-06 ; 0.347576 -3.108815e-06 6.526500e-05 2.071232e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 327 + C_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 2.686816e-06 ; 0.343376 -2.686816e-06 0.000000e+00 5.941625e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 328 + C_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 2.965653e-06 ; 0.346213 -2.965653e-06 0.000000e+00 1.355960e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 295 329 + C_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 1.460943e-05 ; 0.395415 -1.460943e-05 0.000000e+00 1.145572e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 295 334 + C_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 5.206090e-06 ; 0.362835 -5.206090e-06 0.000000e+00 9.991950e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 295 336 C_GB_1_Protein_39 CB_GB_1_Protein_54 1 6.168346e-03 7.985479e-05 ; 0.484569 1.191177e-01 2.255474e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 295 415 C_GB_1_Protein_39 CG1_GB_1_Protein_54 1 4.386097e-03 2.510411e-05 ; 0.422939 1.915807e-01 2.415369e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 295 416 C_GB_1_Protein_39 CG2_GB_1_Protein_54 1 3.592674e-03 2.093762e-05 ; 0.424214 1.541163e-01 7.089079e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 295 417 @@ -10520,14 +13887,29 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 O_GB_1_Protein_39 CA_GB_1_Protein_41 1 0.000000e+00 4.928570e-06 ; 0.361183 -4.928570e-06 2.369466e-01 4.497993e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 296 306 O_GB_1_Protein_39 C_GB_1_Protein_41 1 0.000000e+00 5.970978e-07 ; 0.302926 -5.970978e-07 5.168800e-04 5.013484e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 307 O_GB_1_Protein_39 O_GB_1_Protein_41 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.533873e-01 1.859850e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 296 308 - O_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 296 314 - O_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 296 315 - O_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 317 - O_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 1.870377e-06 ; 0.333166 -1.870377e-06 1.975000e-07 3.231042e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 322 + O_GB_1_Protein_39 N_GB_1_Protein_42 1 0.000000e+00 6.201017e-07 ; 0.303882 -6.201017e-07 0.000000e+00 2.679705e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 296 309 + O_GB_1_Protein_39 CA_GB_1_Protein_42 1 0.000000e+00 4.574482e-06 ; 0.358945 -4.574482e-06 0.000000e+00 3.492288e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 310 + O_GB_1_Protein_39 CB_GB_1_Protein_42 1 0.000000e+00 6.396445e-06 ; 0.369115 -6.396445e-06 0.000000e+00 3.321144e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 296 311 + O_GB_1_Protein_39 CG_GB_1_Protein_42 1 0.000000e+00 4.611292e-06 ; 0.359185 -4.611292e-06 0.000000e+00 2.810499e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 296 312 + O_GB_1_Protein_39 CD_GB_1_Protein_42 1 0.000000e+00 6.973327e-07 ; 0.306869 -6.973327e-07 0.000000e+00 1.299309e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 313 + O_GB_1_Protein_39 OE1_GB_1_Protein_42 1 0.000000e+00 1.064315e-05 ; 0.385114 -1.064315e-05 0.000000e+00 2.289923e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 296 314 + O_GB_1_Protein_39 OE2_GB_1_Protein_42 1 0.000000e+00 6.041477e-06 ; 0.367363 -6.041477e-06 0.000000e+00 1.993268e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 296 315 + O_GB_1_Protein_39 C_GB_1_Protein_42 1 0.000000e+00 1.066129e-06 ; 0.317920 -1.066129e-06 0.000000e+00 4.230760e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 316 + O_GB_1_Protein_39 O_GB_1_Protein_42 1 0.000000e+00 6.865205e-06 ; 0.371297 -6.865205e-06 0.000000e+00 2.317962e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 296 317 + O_GB_1_Protein_39 N_GB_1_Protein_43 1 0.000000e+00 5.036323e-07 ; 0.298659 -5.036323e-07 0.000000e+00 6.689075e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 296 318 + O_GB_1_Protein_39 CA_GB_1_Protein_43 1 0.000000e+00 4.687594e-06 ; 0.359677 -4.687594e-06 0.000000e+00 1.230058e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 319 + O_GB_1_Protein_39 CB_GB_1_Protein_43 1 0.000000e+00 2.379319e-06 ; 0.339916 -2.379319e-06 0.000000e+00 1.832342e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 296 320 + O_GB_1_Protein_39 CD1_GB_1_Protein_43 1 0.000000e+00 1.037138e-06 ; 0.317190 -1.037138e-06 1.975000e-07 3.231042e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 322 O_GB_1_Protein_39 NE1_GB_1_Protein_43 1 0.000000e+00 1.539704e-06 ; 0.327808 -1.539704e-06 2.799255e-03 5.984065e-03 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 296 324 - O_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 1.115623e-06 ; 0.319124 -1.115623e-06 2.011775e-04 2.946970e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 325 + O_GB_1_Protein_39 CE2_GB_1_Protein_43 1 0.000000e+00 1.027241e-06 ; 0.316937 -1.027241e-06 2.011775e-04 2.946970e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 325 O_GB_1_Protein_39 CZ2_GB_1_Protein_43 1 0.000000e+00 1.907690e-06 ; 0.333715 -1.907690e-06 2.500242e-03 4.597717e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 327 - O_GB_1_Protein_39 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 331 + O_GB_1_Protein_39 CZ3_GB_1_Protein_43 1 0.000000e+00 9.184922e-07 ; 0.313995 -9.184922e-07 0.000000e+00 1.072032e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 328 + O_GB_1_Protein_39 CH2_GB_1_Protein_43 1 0.000000e+00 1.014472e-06 ; 0.316607 -1.014472e-06 0.000000e+00 2.617030e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 329 + O_GB_1_Protein_39 O_GB_1_Protein_43 1 0.000000e+00 3.329172e-06 ; 0.349565 -3.329172e-06 0.000000e+00 1.063945e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 296 331 + O_GB_1_Protein_39 CA_GB_1_Protein_44 1 0.000000e+00 4.455016e-06 ; 0.358155 -4.455016e-06 0.000000e+00 7.997000e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 333 + O_GB_1_Protein_39 CB_GB_1_Protein_44 1 0.000000e+00 4.606689e-06 ; 0.359155 -4.606689e-06 0.000000e+00 1.058950e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 334 + O_GB_1_Protein_39 OG1_GB_1_Protein_44 1 0.000000e+00 3.975200e-07 ; 0.292828 -3.975200e-07 0.000000e+00 9.418575e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 296 335 + O_GB_1_Protein_39 CG2_GB_1_Protein_44 1 0.000000e+00 1.661715e-06 ; 0.329898 -1.661715e-06 0.000000e+00 1.024967e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 296 336 O_GB_1_Protein_39 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 338 O_GB_1_Protein_39 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 350 O_GB_1_Protein_39 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 296 355 @@ -10542,18 +13924,12 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 O_GB_1_Protein_39 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 394 O_GB_1_Protein_39 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 405 O_GB_1_Protein_39 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 412 - O_GB_1_Protein_39 CA_GB_1_Protein_54 1 0.000000e+00 4.318091e-06 ; 0.357224 -4.318091e-06 3.374100e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 414 O_GB_1_Protein_39 CB_GB_1_Protein_54 1 2.996159e-03 1.582838e-05 ; 0.417329 1.417860e-01 4.735523e-02 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 415 O_GB_1_Protein_39 CG1_GB_1_Protein_54 1 9.415938e-04 1.198915e-06 ; 0.329221 1.848753e-01 1.939528e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 296 416 O_GB_1_Protein_39 CG2_GB_1_Protein_54 1 7.340787e-04 9.355698e-07 ; 0.329273 1.439955e-01 5.090583e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 296 417 - O_GB_1_Protein_39 C_GB_1_Protein_54 1 0.000000e+00 1.255033e-06 ; 0.322271 -1.255033e-06 8.545000e-06 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 418 - O_GB_1_Protein_39 O_GB_1_Protein_54 1 0.000000e+00 3.239102e-06 ; 0.348767 -3.239102e-06 2.479350e-04 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 296 419 - O_GB_1_Protein_39 CA_GB_1_Protein_55 1 0.000000e+00 4.755568e-06 ; 0.360109 -4.755568e-06 1.501125e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 296 421 - O_GB_1_Protein_39 C_GB_1_Protein_55 1 0.000000e+00 9.402931e-07 ; 0.314610 -9.402931e-07 1.594950e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 425 - O_GB_1_Protein_39 O_GB_1_Protein_55 1 0.000000e+00 3.305775e-06 ; 0.349360 -3.305775e-06 2.089875e-04 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 296 426 - O_GB_1_Protein_39 N_GB_1_Protein_56 1 0.000000e+00 5.350203e-07 ; 0.300168 -5.350203e-07 1.893325e-04 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 296 427 + O_GB_1_Protein_39 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 419 + O_GB_1_Protein_39 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 426 O_GB_1_Protein_39 CG_GB_1_Protein_56 1 1.000548e-03 3.186451e-06 ; 0.383570 7.854325e-02 5.979267e-03 1.812500e-06 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 296 430 - O_GB_1_Protein_39 CD_GB_1_Protein_56 1 0.000000e+00 9.937572e-07 ; 0.316063 -9.937572e-07 9.701500e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 296 431 O_GB_1_Protein_39 OE1_GB_1_Protein_56 1 4.268386e-03 2.433543e-05 ; 0.422665 1.871666e-01 2.090528e-01 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 296 432 O_GB_1_Protein_39 OE2_GB_1_Protein_56 1 4.156148e-03 2.350617e-05 ; 0.422100 1.837131e-01 1.867153e-01 1.969875e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 296 433 O_GB_1_Protein_39 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 296 435 @@ -10562,7 +13938,15 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 N_GB_1_Protein_40 OD2_GB_1_Protein_40 1 0.000000e+00 1.506496e-06 ; 0.327213 -1.506496e-06 8.636604e-01 7.556465e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 297 302 N_GB_1_Protein_40 CA_GB_1_Protein_41 1 0.000000e+00 1.798347e-06 ; 0.332078 -1.798347e-06 9.997492e-01 9.491833e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 297 306 N_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 9.003326e-07 ; 0.313473 -9.003326e-07 4.858550e-04 2.685964e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 297 307 - N_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 3.885556e-07 ; 0.292272 -3.885556e-07 1.163575e-04 2.434389e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 297 308 + N_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 3.030876e-07 ; 0.286284 -3.030876e-07 1.163575e-04 2.434389e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 297 308 + N_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 4.452114e-07 ; 0.295606 -4.452114e-07 0.000000e+00 8.880760e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 297 309 + N_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 9.778319e-06 ; 0.382404 -9.778319e-06 0.000000e+00 4.284027e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 297 310 + N_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 4.415349e-06 ; 0.357888 -4.415349e-06 0.000000e+00 2.148217e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 297 311 + N_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 4.627543e-06 ; 0.359291 -4.627543e-06 0.000000e+00 3.348450e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 297 312 + N_GB_1_Protein_40 NE1_GB_1_Protein_43 1 0.000000e+00 1.234454e-06 ; 0.321827 -1.234454e-06 0.000000e+00 8.150500e-04 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 297 324 + N_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.651890e-06 ; 0.329735 -1.651890e-06 0.000000e+00 9.523250e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 297 327 + N_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 1.623449e-06 ; 0.329258 -1.623449e-06 0.000000e+00 8.237725e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 297 329 + N_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 7.775722e-06 ; 0.375170 -7.775722e-06 0.000000e+00 5.610350e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 297 334 N_GB_1_Protein_40 CG1_GB_1_Protein_54 1 1.892685e-03 7.443798e-06 ; 0.397301 1.203101e-01 2.345212e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 297 416 N_GB_1_Protein_40 CG2_GB_1_Protein_54 1 1.991953e-03 9.904290e-06 ; 0.413134 1.001555e-01 1.212752e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 297 417 N_GB_1_Protein_40 CA_GB_1_Protein_56 1 4.831688e-03 4.867704e-05 ; 0.464734 1.198985e-01 2.313835e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 297 428 @@ -10575,17 +13959,42 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 CA_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 6.024766e-06 ; 0.367278 -6.024766e-06 9.938915e-01 6.593866e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 298 308 CA_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 1.042177e-05 ; 0.384440 -1.042177e-05 1.023420e-03 3.613296e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 298 309 CA_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 6.614045e-05 ; 0.448441 -6.614045e-05 1.125452e-03 3.608673e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 310 + CA_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 2.953472e-05 ; 0.419303 -2.953472e-05 0.000000e+00 1.837868e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 311 + CA_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 3.399479e-05 ; 0.424246 -3.399479e-05 0.000000e+00 1.326283e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 312 + CA_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 8.332129e-06 ; 0.377337 -8.332129e-06 0.000000e+00 2.021149e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 313 + CA_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 4.324977e-06 ; 0.357272 -4.324977e-06 0.000000e+00 4.137735e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 298 314 + CA_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 1.895505e-06 ; 0.333537 -1.895505e-06 0.000000e+00 5.751318e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 298 315 + CA_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 9.155426e-06 ; 0.380312 -9.155426e-06 0.000000e+00 4.679497e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 316 + CA_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 3.401468e-06 ; 0.350191 -3.401468e-06 0.000000e+00 5.675566e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 298 317 + CA_GB_1_Protein_40 N_GB_1_Protein_43 1 0.000000e+00 9.685668e-06 ; 0.382100 -9.685668e-06 0.000000e+00 3.899475e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 298 318 + CA_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 3.630639e-05 ; 0.426578 -3.630639e-05 0.000000e+00 1.371922e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 319 + CA_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 1.724604e-05 ; 0.400920 -1.724604e-05 0.000000e+00 9.598567e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 320 + CA_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 1.332643e-05 ; 0.392397 -1.332643e-05 0.000000e+00 5.379575e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 321 CA_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 2.188937e-05 ; 0.408965 -2.188937e-05 4.348774e-02 1.122506e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 322 + CA_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 1.493482e-05 ; 0.396141 -1.493482e-05 0.000000e+00 1.387647e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 323 CA_GB_1_Protein_40 NE1_GB_1_Protein_43 1 2.422516e-03 1.854733e-05 ; 0.443952 7.910282e-02 2.050888e-01 1.541131e-02 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 298 324 CA_GB_1_Protein_40 CE2_GB_1_Protein_43 1 0.000000e+00 1.572987e-05 ; 0.397857 -1.572987e-05 9.221790e-03 7.025902e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 325 + CA_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 7.703831e-06 ; 0.374880 -7.703831e-06 0.000000e+00 5.622122e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 326 CA_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 4.247053e-05 ; 0.432189 -4.247053e-05 6.029902e-03 1.062841e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 327 + CA_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 8.887593e-06 ; 0.379372 -8.887593e-06 0.000000e+00 8.025795e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 328 + CA_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 1.077360e-05 ; 0.385505 -1.077360e-05 0.000000e+00 9.244965e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 329 + CA_GB_1_Protein_40 C_GB_1_Protein_43 1 0.000000e+00 1.500427e-05 ; 0.396294 -1.500427e-05 0.000000e+00 1.445595e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 330 + CA_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 5.085274e-06 ; 0.362126 -5.085274e-06 0.000000e+00 2.568437e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 298 331 + CA_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 8.089351e-05 ; 0.456029 -8.089351e-05 0.000000e+00 2.765827e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 333 + CA_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 4.123504e-05 ; 0.431127 -4.123504e-05 0.000000e+00 6.148935e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 334 + CA_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 7.190573e-06 ; 0.372732 -7.190573e-06 0.000000e+00 3.217675e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 298 335 + CA_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 2.064952e-05 ; 0.406983 -2.064952e-05 0.000000e+00 5.376825e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 298 336 + CA_GB_1_Protein_40 CB_GB_1_Protein_45 1 0.000000e+00 3.339028e-05 ; 0.423612 -3.339028e-05 0.000000e+00 6.698800e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 341 + CA_GB_1_Protein_40 CD1_GB_1_Protein_45 1 0.000000e+00 1.402547e-05 ; 0.394073 -1.402547e-05 0.000000e+00 8.120950e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 343 + CA_GB_1_Protein_40 CE1_GB_1_Protein_45 1 0.000000e+00 1.429450e-05 ; 0.394697 -1.429450e-05 0.000000e+00 9.515725e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 345 + CA_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 1.382113e-05 ; 0.393591 -1.382113e-05 0.000000e+00 7.199850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 346 + CA_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 1.478263e-05 ; 0.395803 -1.478263e-05 0.000000e+00 1.268640e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 347 + CA_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 6.956214e-06 ; 0.371704 -6.956214e-06 0.000000e+00 2.350130e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 298 348 + CA_GB_1_Protein_40 CG_GB_1_Protein_46 1 0.000000e+00 1.329163e-05 ; 0.392312 -1.329163e-05 0.000000e+00 5.270400e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 354 + CA_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 3.473648e-06 ; 0.350805 -3.473648e-06 0.000000e+00 5.904500e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 298 355 CA_GB_1_Protein_40 CB_GB_1_Protein_54 1 1.264901e-02 2.949817e-04 ; 0.534511 1.355995e-01 3.867710e-02 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 415 CA_GB_1_Protein_40 CG1_GB_1_Protein_54 1 7.064552e-03 6.006925e-05 ; 0.451781 2.077098e-01 4.094383e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 298 416 CA_GB_1_Protein_40 CG2_GB_1_Protein_54 1 5.583678e-03 4.333484e-05 ; 0.444958 1.798637e-01 1.646179e-01 9.200000e-07 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 298 417 - CA_GB_1_Protein_40 CA_GB_1_Protein_55 1 0.000000e+00 9.383114e-05 ; 0.461703 -9.383114e-05 1.660000e-05 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 421 - CA_GB_1_Protein_40 C_GB_1_Protein_55 1 0.000000e+00 1.592209e-05 ; 0.398260 -1.592209e-05 8.435500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 298 425 - CA_GB_1_Protein_40 O_GB_1_Protein_55 1 0.000000e+00 4.574471e-06 ; 0.358945 -4.574471e-06 2.099050e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 298 426 - CA_GB_1_Protein_40 N_GB_1_Protein_56 1 0.000000e+00 1.054144e-05 ; 0.384806 -1.054144e-05 2.252750e-05 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 298 427 CA_GB_1_Protein_40 CA_GB_1_Protein_56 1 2.180176e-02 5.614516e-04 ; 0.543421 2.116463e-01 4.657238e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 298 428 CA_GB_1_Protein_40 CB_GB_1_Protein_56 1 1.126768e-02 1.449570e-04 ; 0.484062 2.189624e-01 5.916909e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 429 CA_GB_1_Protein_40 CG_GB_1_Protein_56 1 4.565430e-03 2.240381e-05 ; 0.412230 2.325849e-01 9.240159e-01 2.001050e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 298 430 @@ -10595,11 +14004,44 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 CB_GB_1_Protein_40 CA_GB_1_Protein_41 1 0.000000e+00 1.137843e-05 ; 0.387264 -1.137843e-05 9.999979e-01 1.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 306 CB_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 1.339509e-05 ; 0.392566 -1.339509e-05 3.124547e-01 5.013535e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 307 CB_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 1.017852e-05 ; 0.383684 -1.017852e-05 1.337616e-01 2.735969e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 299 308 - CB_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 8.506529e-06 ; 0.377989 -8.506529e-06 4.636250e-05 1.814217e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 322 + CB_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 4.390340e-06 ; 0.357719 -4.390340e-06 0.000000e+00 1.826073e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 299 309 + CB_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 3.490415e-05 ; 0.425180 -3.490415e-05 0.000000e+00 1.882825e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 310 + CB_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 1.712840e-05 ; 0.400691 -1.712840e-05 0.000000e+00 1.075681e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 311 + CB_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 3.716030e-05 ; 0.427405 -3.716030e-05 0.000000e+00 7.982583e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 312 + CB_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 7.421118e-06 ; 0.373714 -7.421118e-06 0.000000e+00 2.810745e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 313 + CB_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 2.141121e-06 ; 0.336941 -2.141121e-06 0.000000e+00 1.176931e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 299 314 + CB_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 4.118925e-06 ; 0.355821 -4.118925e-06 0.000000e+00 1.260518e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 299 315 + CB_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 5.229855e-06 ; 0.362973 -5.229855e-06 0.000000e+00 5.301601e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 316 + CB_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 3.132593e-06 ; 0.347797 -3.132593e-06 0.000000e+00 6.592738e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 299 317 + CB_GB_1_Protein_40 N_GB_1_Protein_43 1 0.000000e+00 1.955376e-06 ; 0.334402 -1.955376e-06 0.000000e+00 6.535912e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 299 318 + CB_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 2.428099e-05 ; 0.412514 -2.428099e-05 0.000000e+00 2.250015e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 319 + CB_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 2.417732e-05 ; 0.412367 -2.417732e-05 0.000000e+00 1.245557e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 320 + CB_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 2.813464e-06 ; 0.344696 -2.813464e-06 0.000000e+00 4.552075e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 321 + CB_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 6.620604e-06 ; 0.370176 -6.620604e-06 4.636250e-05 1.814217e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 322 + CB_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 8.194842e-06 ; 0.376815 -8.194842e-06 0.000000e+00 4.381510e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 323 CB_GB_1_Protein_40 NE1_GB_1_Protein_43 1 0.000000e+00 8.520451e-05 ; 0.458007 -8.520451e-05 6.609475e-03 2.134061e-02 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 299 324 CB_GB_1_Protein_40 CE2_GB_1_Protein_43 1 0.000000e+00 4.936374e-06 ; 0.361230 -4.936374e-06 5.831250e-04 1.229214e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 325 + CB_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 5.181717e-06 ; 0.362693 -5.181717e-06 0.000000e+00 8.327197e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 326 CB_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.057905e-05 ; 0.384920 -1.057905e-05 8.119000e-04 1.551638e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 327 - CB_GB_1_Protein_40 CB_GB_1_Protein_54 1 0.000000e+00 3.952095e-05 ; 0.429605 -3.952095e-05 7.103250e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 415 + CB_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 7.484552e-06 ; 0.373979 -7.484552e-06 0.000000e+00 1.009943e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 328 + CB_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 9.575955e-06 ; 0.381738 -9.575955e-06 0.000000e+00 1.213390e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 329 + CB_GB_1_Protein_40 C_GB_1_Protein_43 1 0.000000e+00 7.461477e-06 ; 0.373883 -7.461477e-06 0.000000e+00 1.798732e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 330 + CB_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 2.415929e-06 ; 0.340348 -2.415929e-06 0.000000e+00 2.106990e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 299 331 + CB_GB_1_Protein_40 N_GB_1_Protein_44 1 0.000000e+00 3.890304e-06 ; 0.354132 -3.890304e-06 0.000000e+00 7.163175e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 299 332 + CB_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 2.327100e-05 ; 0.411056 -2.327100e-05 0.000000e+00 4.713685e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 333 + CB_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 2.648290e-05 ; 0.415509 -2.648290e-05 0.000000e+00 8.924533e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 334 + CB_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 6.746377e-06 ; 0.370757 -6.746377e-06 0.000000e+00 4.578007e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 299 335 + CB_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 2.863260e-05 ; 0.418220 -2.863260e-05 0.000000e+00 9.588602e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 299 336 + CB_GB_1_Protein_40 CB_GB_1_Protein_45 1 0.000000e+00 1.598331e-05 ; 0.398387 -1.598331e-05 0.000000e+00 6.001450e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 341 + CB_GB_1_Protein_40 CG_GB_1_Protein_45 1 0.000000e+00 6.556852e-06 ; 0.369878 -6.556852e-06 0.000000e+00 5.998100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 342 + CB_GB_1_Protein_40 CD1_GB_1_Protein_45 1 0.000000e+00 6.959581e-06 ; 0.371719 -6.959581e-06 0.000000e+00 9.780200e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 343 + CB_GB_1_Protein_40 CD2_GB_1_Protein_45 1 0.000000e+00 6.960054e-06 ; 0.371722 -6.960054e-06 0.000000e+00 9.785825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 344 + CB_GB_1_Protein_40 CE1_GB_1_Protein_45 1 0.000000e+00 7.346212e-06 ; 0.373398 -7.346212e-06 0.000000e+00 1.563847e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 345 + CB_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 7.227503e-06 ; 0.372891 -7.227503e-06 0.000000e+00 1.353962e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 346 + CB_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 7.397157e-06 ; 0.373613 -7.397157e-06 0.000000e+00 1.663620e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 347 + CB_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 3.452420e-06 ; 0.350626 -3.452420e-06 0.000000e+00 2.904192e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 299 348 + CB_GB_1_Protein_40 CG_GB_1_Protein_46 1 0.000000e+00 6.453594e-06 ; 0.369389 -6.453594e-06 0.000000e+00 5.291425e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 299 354 + CB_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 1.689090e-06 ; 0.330348 -1.689090e-06 0.000000e+00 5.998675e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 299 355 CB_GB_1_Protein_40 CA_GB_1_Protein_56 1 1.207509e-02 2.492230e-04 ; 0.523741 1.462624e-01 5.482538e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 299 428 CB_GB_1_Protein_40 CB_GB_1_Protein_56 1 8.412798e-03 9.785159e-05 ; 0.475997 1.808228e-01 1.698659e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 429 CB_GB_1_Protein_40 CG_GB_1_Protein_56 1 4.231696e-03 1.996864e-05 ; 0.409549 2.241922e-01 7.021244e-01 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 299 430 @@ -10611,12 +14053,36 @@ CG2_GB_1_Protein_39 OE2_GB_1_Protein_56 1 1.288365e-03 2.209028e-06 ; 0.3459 CG_GB_1_Protein_40 CA_GB_1_Protein_41 1 0.000000e+00 1.144116e-05 ; 0.387441 -1.144116e-05 1.219164e-01 2.443129e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 300 306 CG_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 9.535877e-06 ; 0.381604 -9.535877e-06 1.568532e-02 5.537844e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 307 CG_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 3.921677e-06 ; 0.354369 -3.921677e-06 2.148029e-02 5.905075e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 300 308 + CG_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 1.464803e-06 ; 0.326449 -1.464803e-06 0.000000e+00 2.147708e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 300 309 + CG_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 1.146573e-05 ; 0.387511 -1.146573e-05 0.000000e+00 2.740940e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 300 310 + CG_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 5.770040e-06 ; 0.365958 -5.770040e-06 0.000000e+00 2.195650e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 300 311 + CG_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 5.258070e-06 ; 0.363136 -5.258070e-06 0.000000e+00 2.763161e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 300 312 + CG_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 1.546442e-06 ; 0.327927 -1.546442e-06 0.000000e+00 9.599372e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 313 + CG_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 8.390434e-07 ; 0.311637 -8.390434e-07 0.000000e+00 3.212225e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 300 314 + CG_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 4.057456e-07 ; 0.293329 -4.057456e-07 0.000000e+00 5.415420e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 300 315 + CG_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 1.264309e-06 ; 0.322469 -1.264309e-06 0.000000e+00 5.836157e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 316 + CG_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 9.846977e-07 ; 0.315822 -9.846977e-07 0.000000e+00 1.278548e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 300 317 + CG_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 5.569336e-06 ; 0.364880 -5.569336e-06 0.000000e+00 4.892842e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 300 319 + CG_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 3.935487e-06 ; 0.354473 -3.935487e-06 0.000000e+00 5.915610e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 300 320 + CG_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 2.704364e-06 ; 0.343562 -2.704364e-06 0.000000e+00 6.258300e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 321 CG_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 1.098081e-06 ; 0.318703 -1.098081e-06 4.139255e-03 5.910632e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 322 + CG_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 2.958549e-06 ; 0.346144 -2.958549e-06 0.000000e+00 1.327752e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 323 CG_GB_1_Protein_40 NE1_GB_1_Protein_43 1 0.000000e+00 1.915770e-06 ; 0.333832 -1.915770e-06 7.827462e-03 8.626680e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 300 324 CG_GB_1_Protein_40 CE2_GB_1_Protein_43 1 0.000000e+00 2.735054e-06 ; 0.343885 -2.735054e-06 2.705095e-03 4.051190e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 325 + CG_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 3.344083e-06 ; 0.349695 -3.344083e-06 0.000000e+00 4.155075e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 326 CG_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.133923e-06 ; 0.319557 -1.133923e-06 1.339567e-03 7.214575e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 327 - CG_GB_1_Protein_40 CG1_GB_1_Protein_54 1 0.000000e+00 5.986198e-06 ; 0.367082 -5.986198e-06 5.890000e-05 8.497500e-06 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 300 416 - CG_GB_1_Protein_40 CG2_GB_1_Protein_54 1 0.000000e+00 5.310195e-06 ; 0.363434 -5.310195e-06 1.769225e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 300 417 + CG_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 2.268405e-06 ; 0.338566 -2.268405e-06 0.000000e+00 5.881020e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 328 + CG_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 2.336677e-06 ; 0.339404 -2.336677e-06 0.000000e+00 5.069310e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 329 + CG_GB_1_Protein_40 C_GB_1_Protein_43 1 0.000000e+00 2.663842e-06 ; 0.343130 -2.663842e-06 0.000000e+00 5.551125e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 330 + CG_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 9.155151e-07 ; 0.313910 -9.155151e-07 0.000000e+00 1.042762e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 300 331 + CG_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 1.459658e-05 ; 0.395386 -1.459658e-05 0.000000e+00 1.136930e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 300 333 + CG_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 7.570813e-06 ; 0.374336 -7.570813e-06 0.000000e+00 4.853612e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 300 334 + CG_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 1.393283e-06 ; 0.325090 -1.393283e-06 0.000000e+00 2.485730e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 300 335 + CG_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 5.263703e-06 ; 0.363168 -5.263703e-06 0.000000e+00 6.884942e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 300 336 + CG_GB_1_Protein_40 CE1_GB_1_Protein_45 1 0.000000e+00 2.751914e-06 ; 0.344062 -2.751914e-06 0.000000e+00 7.203850e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 345 + CG_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 2.894210e-06 ; 0.345510 -2.894210e-06 0.000000e+00 1.097572e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 346 + CG_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 2.633188e-06 ; 0.342799 -2.633188e-06 0.000000e+00 5.069750e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 347 + CG_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 1.378968e-06 ; 0.324810 -1.378968e-06 0.000000e+00 2.257317e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 300 348 CG_GB_1_Protein_40 CG_GB_1_Protein_56 1 3.576555e-03 1.979277e-05 ; 0.420572 1.615710e-01 9.047452e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 300 430 CG_GB_1_Protein_40 CD_GB_1_Protein_56 1 2.555841e-03 8.999983e-06 ; 0.390048 1.814538e-01 1.734096e-01 2.000200e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 300 431 CG_GB_1_Protein_40 OE1_GB_1_Protein_56 1 7.205970e-04 6.958818e-07 ; 0.314394 1.865475e-01 2.048606e-01 2.000950e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 300 432 @@ -10629,20 +14095,41 @@ OD1_GB_1_Protein_40 N_GB_1_Protein_41 1 0.000000e+00 4.260095e-07 ; 0.2945 OD1_GB_1_Protein_40 CA_GB_1_Protein_41 1 0.000000e+00 3.246101e-06 ; 0.348830 -3.246101e-06 3.255516e-02 9.494157e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 301 306 OD1_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 2.999550e-07 ; 0.286036 -2.999550e-07 2.466375e-03 2.181745e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 307 OD1_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 2.992695e-05 ; 0.419764 -2.992695e-05 6.220427e-02 7.680428e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 301 308 -OD1_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 314 -OD1_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 315 -OD1_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 317 +OD1_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 1.187226e-06 ; 0.320783 -1.187226e-06 0.000000e+00 1.257063e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 301 309 +OD1_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 7.777126e-06 ; 0.375176 -7.777126e-06 0.000000e+00 1.558213e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 301 310 +OD1_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 7.007217e-06 ; 0.371931 -7.007217e-06 0.000000e+00 1.382367e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 301 311 +OD1_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 4.083425e-06 ; 0.355565 -4.083425e-06 0.000000e+00 1.171030e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 301 312 +OD1_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 8.650677e-07 ; 0.312431 -8.650677e-07 0.000000e+00 4.331475e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 313 +OD1_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 6.382700e-06 ; 0.369049 -6.382700e-06 0.000000e+00 1.388422e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 301 314 +OD1_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 4.743574e-06 ; 0.360033 -4.743574e-06 0.000000e+00 1.388462e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 301 315 +OD1_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 8.656478e-07 ; 0.312448 -8.656478e-07 0.000000e+00 4.360432e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 316 +OD1_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 9.985037e-06 ; 0.383071 -9.985037e-06 0.000000e+00 2.399742e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 301 317 +OD1_GB_1_Protein_40 N_GB_1_Protein_43 1 0.000000e+00 4.309426e-07 ; 0.294805 -4.309426e-07 0.000000e+00 1.059945e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 301 318 +OD1_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 4.155847e-06 ; 0.356086 -4.155847e-06 0.000000e+00 2.810445e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 301 319 +OD1_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 2.086562e-06 ; 0.336217 -2.086562e-06 0.000000e+00 3.904470e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 301 320 +OD1_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 7.564896e-07 ; 0.308959 -7.564896e-07 0.000000e+00 1.244407e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 321 OD1_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 1.108630e-06 ; 0.318957 -1.108630e-06 5.450300e-03 3.919555e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 322 +OD1_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 7.287428e-07 ; 0.307998 -7.287428e-07 0.000000e+00 9.047725e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 323 OD1_GB_1_Protein_40 NE1_GB_1_Protein_43 1 0.000000e+00 1.298316e-07 ; 0.266757 -1.298316e-07 6.241285e-03 6.200872e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 301 324 +OD1_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 8.132166e-07 ; 0.310826 -8.132166e-07 0.000000e+00 2.387600e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 326 OD1_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 7.061374e-07 ; 0.307190 -7.061374e-07 2.728177e-03 4.160455e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 327 -OD1_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 331 -OD1_GB_1_Protein_40 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 338 +OD1_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 8.299383e-07 ; 0.311354 -8.299383e-07 0.000000e+00 2.893225e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 328 +OD1_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 8.397417e-07 ; 0.311658 -8.397417e-07 0.000000e+00 3.238095e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 329 +OD1_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 2.922447e-06 ; 0.345790 -2.922447e-06 0.000000e+00 2.186702e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 301 331 +OD1_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 3.465827e-06 ; 0.350739 -3.465827e-06 0.000000e+00 5.799825e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 301 333 +OD1_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 4.188252e-06 ; 0.356317 -4.188252e-06 0.000000e+00 3.026642e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 301 334 +OD1_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 3.404063e-07 ; 0.289068 -3.404063e-07 0.000000e+00 1.532290e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 301 335 +OD1_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 1.535863e-06 ; 0.327740 -1.535863e-06 0.000000e+00 3.418715e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 301 336 +OD1_GB_1_Protein_40 O_GB_1_Protein_44 1 0.000000e+00 2.513983e-06 ; 0.341479 -2.513983e-06 0.000000e+00 5.999175e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 301 338 +OD1_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 6.930941e-07 ; 0.306713 -6.930941e-07 0.000000e+00 6.007525e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 346 +OD1_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 7.341694e-07 ; 0.308188 -7.341694e-07 0.000000e+00 9.629675e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 347 +OD1_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 3.337102e-07 ; 0.288590 -3.337102e-07 0.000000e+00 1.286253e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 301 348 OD1_GB_1_Protein_40 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 350 OD1_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 355 OD1_GB_1_Protein_40 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 356 OD1_GB_1_Protein_40 O_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 358 -OD1_GB_1_Protein_40 OD1_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 363 -OD1_GB_1_Protein_40 OD2_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 301 364 +OD1_GB_1_Protein_40 OD1_GB_1_Protein_47 1 0.000000e+00 2.083983e-06 ; 0.336182 -2.083983e-06 0.000000e+00 7.264950e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 301 363 +OD1_GB_1_Protein_40 OD2_GB_1_Protein_47 1 0.000000e+00 2.108527e-06 ; 0.336510 -2.108527e-06 0.000000e+00 7.997000e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 301 364 OD1_GB_1_Protein_40 O_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 366 OD1_GB_1_Protein_40 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 371 OD1_GB_1_Protein_40 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 378 @@ -10650,10 +14137,8 @@ OD1_GB_1_Protein_40 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.4398 OD1_GB_1_Protein_40 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 394 OD1_GB_1_Protein_40 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 405 OD1_GB_1_Protein_40 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 412 -OD1_GB_1_Protein_40 CG2_GB_1_Protein_54 1 0.000000e+00 1.386884e-06 ; 0.324965 -1.386884e-06 1.569575e-04 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 301 417 OD1_GB_1_Protein_40 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 419 OD1_GB_1_Protein_40 O_GB_1_Protein_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 301 426 -OD1_GB_1_Protein_40 CA_GB_1_Protein_56 1 0.000000e+00 3.571359e-06 ; 0.351617 -3.571359e-06 2.836350e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 301 428 OD1_GB_1_Protein_40 CG_GB_1_Protein_56 1 4.127190e-04 3.957662e-07 ; 0.314025 1.075995e-01 1.547234e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 301 430 OD1_GB_1_Protein_40 CD_GB_1_Protein_56 1 6.766544e-04 7.746395e-07 ; 0.323436 1.477659e-01 5.758991e-02 2.001125e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 301 431 OD1_GB_1_Protein_40 OE1_GB_1_Protein_56 1 4.906160e-04 3.241231e-07 ; 0.295117 1.856579e-01 1.989834e-01 2.050200e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 301 432 @@ -10667,20 +14152,40 @@ OD2_GB_1_Protein_40 N_GB_1_Protein_41 1 0.000000e+00 4.068014e-07 ; 0.2933 OD2_GB_1_Protein_40 CA_GB_1_Protein_41 1 0.000000e+00 2.846345e-06 ; 0.345030 -2.846345e-06 3.089575e-02 9.259765e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 302 306 OD2_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 2.699286e-07 ; 0.283533 -2.699286e-07 3.410452e-03 2.182009e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 307 OD2_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 1.535584e-05 ; 0.397060 -1.535584e-05 6.129389e-02 7.414937e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 302 308 -OD2_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 314 -OD2_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 315 -OD2_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 317 +OD2_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 4.108600e-07 ; 0.293635 -4.108600e-07 0.000000e+00 9.992120e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 302 309 +OD2_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 3.796092e-06 ; 0.353409 -3.796092e-06 0.000000e+00 1.460129e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 302 310 +OD2_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 2.475744e-06 ; 0.341043 -2.475744e-06 0.000000e+00 1.103708e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 302 311 +OD2_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 1.785096e-06 ; 0.331873 -1.785096e-06 0.000000e+00 1.228440e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 302 312 +OD2_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 8.644812e-07 ; 0.312413 -8.644812e-07 0.000000e+00 4.302387e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 313 +OD2_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 2.716278e-06 ; 0.343688 -2.716278e-06 0.000000e+00 1.052091e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 314 +OD2_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 3.294533e-06 ; 0.349261 -3.294533e-06 0.000000e+00 1.364497e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 315 +OD2_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 8.477822e-07 ; 0.311906 -8.477822e-07 0.000000e+00 3.551420e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 316 +OD2_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 1.109746e-05 ; 0.386458 -1.109746e-05 0.000000e+00 2.397998e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 302 317 +OD2_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 4.050903e-06 ; 0.355328 -4.050903e-06 0.000000e+00 2.210752e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 302 319 +OD2_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 2.036093e-06 ; 0.335531 -2.036093e-06 0.000000e+00 3.077982e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 302 320 +OD2_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 7.218063e-07 ; 0.307753 -7.218063e-07 0.000000e+00 8.354775e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 321 OD2_GB_1_Protein_40 CD1_GB_1_Protein_43 1 0.000000e+00 7.009212e-07 ; 0.307001 -7.009212e-07 2.875062e-03 4.129460e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 322 +OD2_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 7.655576e-07 ; 0.309266 -7.655576e-07 0.000000e+00 1.381022e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 323 OD2_GB_1_Protein_40 NE1_GB_1_Protein_43 1 0.000000e+00 5.911731e-07 ; 0.302675 -5.911731e-07 3.630117e-03 4.605065e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 302 324 +OD2_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 8.362608e-07 ; 0.311551 -8.362608e-07 0.000000e+00 3.111172e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 326 OD2_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 7.811412e-07 ; 0.309785 -7.811412e-07 1.029447e-03 3.715785e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 327 -OD2_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 331 +OD2_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 8.329534e-07 ; 0.311448 -8.329534e-07 0.000000e+00 2.995187e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 328 +OD2_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 8.310250e-07 ; 0.311388 -8.310250e-07 0.000000e+00 2.929570e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 329 +OD2_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 3.019637e-06 ; 0.346734 -3.019637e-06 0.000000e+00 2.974680e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 302 331 +OD2_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 3.792914e-06 ; 0.353385 -3.792914e-06 0.000000e+00 1.225445e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 302 333 +OD2_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 4.138740e-06 ; 0.355964 -4.138740e-06 0.000000e+00 2.702615e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 302 334 +OD2_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 3.432524e-07 ; 0.289268 -3.432524e-07 0.000000e+00 1.650635e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 302 335 +OD2_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 1.564183e-06 ; 0.328239 -1.564183e-06 0.000000e+00 4.088300e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 302 336 OD2_GB_1_Protein_40 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 338 +OD2_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 6.941040e-07 ; 0.306751 -6.941040e-07 0.000000e+00 6.077625e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 346 +OD2_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 6.878378e-07 ; 0.306519 -6.878378e-07 0.000000e+00 5.655525e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 347 +OD2_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 3.407320e-07 ; 0.289091 -3.407320e-07 0.000000e+00 1.545392e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 302 348 OD2_GB_1_Protein_40 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 350 -OD2_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 355 -OD2_GB_1_Protein_40 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 356 +OD2_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 2.134871e-06 ; 0.336859 -2.134871e-06 0.000000e+00 8.865025e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 355 +OD2_GB_1_Protein_40 OD2_GB_1_Protein_46 1 0.000000e+00 2.118202e-06 ; 0.336639 -2.118202e-06 0.000000e+00 8.305425e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 356 OD2_GB_1_Protein_40 O_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 358 OD2_GB_1_Protein_40 OD1_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 363 -OD2_GB_1_Protein_40 OD2_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 302 364 +OD2_GB_1_Protein_40 OD2_GB_1_Protein_47 1 0.000000e+00 2.035027e-06 ; 0.335517 -2.035027e-06 0.000000e+00 5.998825e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 364 OD2_GB_1_Protein_40 O_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 366 OD2_GB_1_Protein_40 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 371 OD2_GB_1_Protein_40 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 378 @@ -10688,10 +14193,8 @@ OD2_GB_1_Protein_40 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.4398 OD2_GB_1_Protein_40 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 394 OD2_GB_1_Protein_40 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 405 OD2_GB_1_Protein_40 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 412 -OD2_GB_1_Protein_40 CG2_GB_1_Protein_54 1 0.000000e+00 1.251541e-06 ; 0.322196 -1.251541e-06 3.690000e-04 0.000000e+00 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 302 417 OD2_GB_1_Protein_40 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 419 OD2_GB_1_Protein_40 O_GB_1_Protein_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 302 426 -OD2_GB_1_Protein_40 CA_GB_1_Protein_56 1 0.000000e+00 3.412131e-06 ; 0.350283 -3.412131e-06 4.082375e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 302 428 OD2_GB_1_Protein_40 CG_GB_1_Protein_56 1 8.330065e-04 1.604776e-06 ; 0.352745 1.080992e-01 1.572740e-02 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 302 430 OD2_GB_1_Protein_40 CD_GB_1_Protein_56 1 5.585995e-04 5.184645e-07 ; 0.312322 1.504603e-01 6.289797e-02 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 302 431 OD2_GB_1_Protein_40 OE1_GB_1_Protein_56 1 3.442792e-04 1.583241e-07 ; 0.277826 1.871607e-01 2.090125e-01 2.019700e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 302 432 @@ -10701,13 +14204,33 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 7.012763e-07 ; 0.307013 -7.012763e-07 9.998569e-01 8.765885e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 303 308 C_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.460225e-01 9.320802e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 303 309 C_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 6.347869e-05 ; 0.446909 -6.347869e-05 5.903552e-01 6.609090e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 310 - C_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 8.802272e-07 ; 0.312884 -8.802272e-07 5.605500e-05 6.315100e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 314 - C_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 8.902720e-07 ; 0.313180 -8.902720e-07 1.040525e-04 1.315617e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 315 + C_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 5.772859e-06 ; 0.365973 -5.772859e-06 0.000000e+00 1.675677e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 303 311 + C_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 6.376621e-06 ; 0.369019 -6.376621e-06 0.000000e+00 1.163909e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 303 312 + C_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 3.336309e-06 ; 0.349627 -3.336309e-06 0.000000e+00 4.060587e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 313 + C_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 6.974408e-07 ; 0.306873 -6.974408e-07 5.605500e-05 6.315100e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 314 + C_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 7.613339e-07 ; 0.309123 -7.613339e-07 1.040525e-04 1.315617e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 315 + C_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 1.882989e-06 ; 0.333353 -1.882989e-06 0.000000e+00 5.449828e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 316 + C_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 6.741373e-07 ; 0.306005 -6.741373e-07 0.000000e+00 4.616838e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 303 317 + C_GB_1_Protein_40 N_GB_1_Protein_43 1 0.000000e+00 1.915270e-06 ; 0.333825 -1.915270e-06 0.000000e+00 3.647450e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 303 318 + C_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 5.779812e-06 ; 0.366010 -5.779812e-06 0.000000e+00 5.146402e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 319 + C_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 8.149220e-06 ; 0.376640 -8.149220e-06 0.000000e+00 4.145437e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 303 320 + C_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 2.681547e-06 ; 0.343320 -2.681547e-06 0.000000e+00 5.849700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 321 C_GB_1_Protein_40 CD1_GB_1_Protein_43 1 1.832509e-03 8.833586e-06 ; 0.411006 9.503751e-02 1.646204e-01 7.344107e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 322 + C_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 2.807926e-06 ; 0.344640 -2.807926e-06 0.000000e+00 8.502525e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 323 C_GB_1_Protein_40 NE1_GB_1_Protein_43 1 9.339204e-04 2.271681e-06 ; 0.366724 9.598700e-02 2.038497e-01 8.816017e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 303 324 C_GB_1_Protein_40 CE2_GB_1_Protein_43 1 0.000000e+00 4.122412e-05 ; 0.431118 -4.122412e-05 1.052173e-02 3.146090e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 325 - C_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.260246e-06 ; 0.322382 -1.260246e-06 4.319300e-04 4.538400e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 327 - C_GB_1_Protein_40 CA_GB_1_Protein_54 1 0.000000e+00 1.916763e-05 ; 0.404465 -1.916763e-05 1.246500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 414 + C_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 3.234379e-06 ; 0.348725 -3.234379e-06 0.000000e+00 3.003272e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 326 + C_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.240727e-06 ; 0.321963 -1.240727e-06 4.319300e-04 4.538400e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 327 + C_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 3.281009e-06 ; 0.349141 -3.281009e-06 0.000000e+00 3.447630e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 328 + C_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 3.242128e-06 ; 0.348794 -3.242128e-06 0.000000e+00 3.072935e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 329 + C_GB_1_Protein_40 C_GB_1_Protein_43 1 0.000000e+00 2.659552e-06 ; 0.343084 -2.659552e-06 0.000000e+00 5.481100e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 330 + C_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 9.426763e-07 ; 0.314676 -9.426763e-07 0.000000e+00 1.342370e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 303 331 + C_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 1.380489e-05 ; 0.393553 -1.380489e-05 0.000000e+00 7.131325e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 333 + C_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 1.640214e-05 ; 0.399247 -1.640214e-05 0.000000e+00 3.293905e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 334 + C_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 1.371027e-06 ; 0.324654 -1.371027e-06 0.000000e+00 2.139787e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 303 335 + C_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 5.868362e-06 ; 0.366474 -5.868362e-06 0.000000e+00 2.935050e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 303 336 + C_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 2.634808e-06 ; 0.342817 -2.634808e-06 0.000000e+00 5.094100e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 347 + C_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 1.266334e-06 ; 0.322512 -1.266334e-06 0.000000e+00 1.057325e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 303 348 C_GB_1_Protein_40 CB_GB_1_Protein_54 1 8.005864e-03 1.092249e-04 ; 0.488824 1.467016e-01 5.561895e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 303 415 C_GB_1_Protein_40 CG1_GB_1_Protein_54 1 2.921934e-03 1.026630e-05 ; 0.389904 2.079059e-01 4.120745e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 303 416 C_GB_1_Protein_40 CG2_GB_1_Protein_54 1 2.259800e-03 7.118226e-06 ; 0.382869 1.793529e-01 1.618894e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 303 417 @@ -10717,30 +14240,45 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_40 CD_GB_1_Protein_56 1 3.094518e-03 1.070621e-05 ; 0.388902 2.236096e-01 6.888658e-01 1.119800e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 431 C_GB_1_Protein_40 OE1_GB_1_Protein_56 1 1.217508e-03 1.826648e-06 ; 0.338348 2.028750e-01 3.495289e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 432 C_GB_1_Protein_40 OE2_GB_1_Protein_56 1 1.200846e-03 1.805725e-06 ; 0.338476 1.996473e-01 3.144957e-01 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 433 - C_GB_1_Protein_40 C_GB_1_Protein_56 1 0.000000e+00 2.929905e-06 ; 0.345863 -2.929905e-06 1.716675e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 303 434 - C_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 8.077836e-07 ; 0.310652 -8.077836e-07 9.335500e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 303 436 O_GB_1_Protein_40 O_GB_1_Protein_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 304 O_GB_1_Protein_40 C_GB_1_Protein_41 1 0.000000e+00 3.804734e-07 ; 0.291761 -3.804734e-07 9.999647e-01 9.972952e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 307 O_GB_1_Protein_40 O_GB_1_Protein_41 1 0.000000e+00 4.583376e-07 ; 0.296323 -4.583376e-07 9.988106e-01 9.645758e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 304 308 O_GB_1_Protein_40 N_GB_1_Protein_42 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.058168e-01 4.821046e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 304 309 O_GB_1_Protein_40 CA_GB_1_Protein_42 1 0.000000e+00 1.317012e-05 ; 0.392012 -1.317012e-05 2.981722e-01 2.886430e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 310 + O_GB_1_Protein_40 CB_GB_1_Protein_42 1 0.000000e+00 1.672198e-06 ; 0.330071 -1.672198e-06 0.000000e+00 5.866913e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 304 311 O_GB_1_Protein_40 CG_GB_1_Protein_42 1 0.000000e+00 3.308518e-06 ; 0.349384 -3.308518e-06 1.115015e-03 7.351467e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 304 312 O_GB_1_Protein_40 CD_GB_1_Protein_42 1 0.000000e+00 3.983617e-07 ; 0.292880 -3.983617e-07 5.775925e-04 7.015882e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 313 O_GB_1_Protein_40 OE1_GB_1_Protein_42 1 0.000000e+00 3.699347e-06 ; 0.352650 -3.699347e-06 8.651927e-03 2.146097e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 314 O_GB_1_Protein_40 OE2_GB_1_Protein_42 1 0.000000e+00 1.149827e-06 ; 0.319928 -1.149827e-06 8.623365e-03 1.902131e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 315 - O_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 7.574922e-07 ; 0.308993 -7.574922e-07 1.002375e-04 2.400958e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 316 + O_GB_1_Protein_40 C_GB_1_Protein_42 1 0.000000e+00 5.941919e-07 ; 0.302803 -5.941919e-07 1.002375e-04 2.400958e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 316 O_GB_1_Protein_40 O_GB_1_Protein_42 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.888355e-03 1.399187e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 304 317 + O_GB_1_Protein_40 N_GB_1_Protein_43 1 0.000000e+00 3.822785e-07 ; 0.291876 -3.822785e-07 0.000000e+00 4.889535e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 304 318 + O_GB_1_Protein_40 CA_GB_1_Protein_43 1 0.000000e+00 3.178639e-06 ; 0.348220 -3.178639e-06 0.000000e+00 8.816955e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 319 + O_GB_1_Protein_40 CB_GB_1_Protein_43 1 0.000000e+00 1.446300e-06 ; 0.326103 -1.446300e-06 0.000000e+00 7.420045e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 304 320 O_GB_1_Protein_40 CG_GB_1_Protein_43 1 0.000000e+00 1.394451e-05 ; 0.393883 -1.394451e-05 6.102075e-03 3.455480e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 321 O_GB_1_Protein_40 CD1_GB_1_Protein_43 1 3.022519e-04 2.513769e-07 ; 0.306662 9.085582e-02 2.688035e-01 1.375038e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 322 - O_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 1.199483e-06 ; 0.321058 -1.199483e-06 4.898250e-05 4.560460e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 323 + O_GB_1_Protein_40 CD2_GB_1_Protein_43 1 0.000000e+00 9.591740e-07 ; 0.315131 -9.591740e-07 4.898250e-05 4.560460e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 323 O_GB_1_Protein_40 NE1_GB_1_Protein_43 1 9.552767e-05 2.599222e-08 ; 0.254557 8.777180e-02 2.910728e-01 1.647052e-02 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 304 324 O_GB_1_Protein_40 CE2_GB_1_Protein_43 1 6.837581e-04 1.328770e-06 ; 0.353257 8.796199e-02 1.542055e-01 8.671672e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 325 + O_GB_1_Protein_40 CE3_GB_1_Protein_43 1 0.000000e+00 1.900542e-06 ; 0.333611 -1.900542e-06 0.000000e+00 5.644192e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 326 O_GB_1_Protein_40 CZ2_GB_1_Protein_43 1 0.000000e+00 1.392473e-05 ; 0.393836 -1.392473e-05 4.072339e-02 7.083242e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 327 - O_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 331 - O_GB_1_Protein_40 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 338 + O_GB_1_Protein_40 CZ3_GB_1_Protein_43 1 0.000000e+00 1.508156e-06 ; 0.327243 -1.508156e-06 0.000000e+00 6.129768e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 328 + O_GB_1_Protein_40 CH2_GB_1_Protein_43 1 0.000000e+00 1.698989e-06 ; 0.330508 -1.698989e-06 0.000000e+00 5.408492e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 329 + O_GB_1_Protein_40 C_GB_1_Protein_43 1 0.000000e+00 9.558017e-07 ; 0.315039 -9.558017e-07 0.000000e+00 1.516622e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 330 + O_GB_1_Protein_40 O_GB_1_Protein_43 1 0.000000e+00 6.149898e-06 ; 0.367908 -6.149898e-06 0.000000e+00 1.142083e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 304 331 + O_GB_1_Protein_40 CA_GB_1_Protein_44 1 0.000000e+00 4.837022e-06 ; 0.360619 -4.837022e-06 0.000000e+00 1.622067e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 333 + O_GB_1_Protein_40 CB_GB_1_Protein_44 1 0.000000e+00 5.342630e-06 ; 0.363619 -5.342630e-06 0.000000e+00 4.136077e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 334 + O_GB_1_Protein_40 OG1_GB_1_Protein_44 1 0.000000e+00 4.386652e-07 ; 0.295242 -4.386652e-07 0.000000e+00 2.249505e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 304 335 + O_GB_1_Protein_40 CG2_GB_1_Protein_44 1 0.000000e+00 1.607528e-06 ; 0.328988 -1.607528e-06 0.000000e+00 4.796892e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 304 336 + O_GB_1_Protein_40 O_GB_1_Protein_44 1 0.000000e+00 3.548278e-06 ; 0.351427 -3.548278e-06 0.000000e+00 1.865610e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 304 338 + O_GB_1_Protein_40 CE1_GB_1_Protein_45 1 0.000000e+00 8.751634e-07 ; 0.312733 -8.751634e-07 0.000000e+00 7.165225e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 345 + O_GB_1_Protein_40 CE2_GB_1_Protein_45 1 0.000000e+00 8.767445e-07 ; 0.312780 -8.767445e-07 0.000000e+00 7.271350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 346 + O_GB_1_Protein_40 CZ_GB_1_Protein_45 1 0.000000e+00 9.372271e-07 ; 0.314524 -9.372271e-07 0.000000e+00 1.276045e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 347 + O_GB_1_Protein_40 OH_GB_1_Protein_45 1 0.000000e+00 4.392853e-07 ; 0.295277 -4.392853e-07 0.000000e+00 2.279215e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 304 348 O_GB_1_Protein_40 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 350 - O_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 304 355 - O_GB_1_Protein_40 OD2_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 304 356 + O_GB_1_Protein_40 CG_GB_1_Protein_46 1 0.000000e+00 8.307120e-07 ; 0.311378 -8.307120e-07 0.000000e+00 4.739350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 354 + O_GB_1_Protein_40 OD1_GB_1_Protein_46 1 0.000000e+00 2.764317e-06 ; 0.344191 -2.764317e-06 0.000000e+00 1.325375e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 355 + O_GB_1_Protein_40 OD2_GB_1_Protein_46 1 0.000000e+00 2.736537e-06 ; 0.343901 -2.736537e-06 0.000000e+00 1.213770e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 356 O_GB_1_Protein_40 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 358 O_GB_1_Protein_40 OD1_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 304 363 O_GB_1_Protein_40 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 304 364 @@ -10754,7 +14292,6 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_40 CB_GB_1_Protein_54 1 4.158922e-03 2.385384e-05 ; 0.423087 1.812772e-01 1.724108e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 415 O_GB_1_Protein_40 CG1_GB_1_Protein_54 1 4.499007e-04 2.660516e-07 ; 0.289718 1.901987e-01 2.308577e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 304 416 O_GB_1_Protein_40 CG2_GB_1_Protein_54 1 3.550678e-04 1.912125e-07 ; 0.285234 1.648338e-01 1.006683e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 304 417 - O_GB_1_Protein_40 C_GB_1_Protein_54 1 0.000000e+00 9.980630e-07 ; 0.316177 -9.980630e-07 9.320750e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 418 O_GB_1_Protein_40 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 304 419 O_GB_1_Protein_40 CA_GB_1_Protein_55 1 1.646305e-03 9.404527e-06 ; 0.422803 7.204831e-02 4.834490e-03 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 304 421 O_GB_1_Protein_40 C_GB_1_Protein_55 1 5.665381e-04 1.010245e-06 ; 0.348230 7.942766e-02 6.154830e-03 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 304 425 @@ -10769,14 +14306,31 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_40 O1_GB_1_Protein_56 1 1.220880e-03 5.011370e-06 ; 0.400142 7.435826e-02 5.214067e-03 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 435 O_GB_1_Protein_40 O2_GB_1_Protein_56 1 4.921563e-04 8.221432e-07 ; 0.344462 7.365440e-02 5.095352e-03 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 304 436 N_GB_1_Protein_41 CA_GB_1_Protein_42 1 0.000000e+00 3.378070e-05 ; 0.424023 -3.378070e-05 9.999617e-01 9.998459e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 310 - N_GB_1_Protein_41 C_GB_1_Protein_42 1 0.000000e+00 1.383049e-06 ; 0.324890 -1.383049e-06 1.001025e-04 6.423325e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 316 + N_GB_1_Protein_41 CB_GB_1_Protein_42 1 0.000000e+00 3.508962e-06 ; 0.351101 -3.508962e-06 0.000000e+00 2.798531e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 305 311 + N_GB_1_Protein_41 CG_GB_1_Protein_42 1 0.000000e+00 3.440274e-06 ; 0.350523 -3.440274e-06 0.000000e+00 1.405493e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 305 312 + N_GB_1_Protein_41 CD_GB_1_Protein_42 1 0.000000e+00 1.811902e-06 ; 0.332285 -1.811902e-06 0.000000e+00 2.153282e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 313 + N_GB_1_Protein_41 OE1_GB_1_Protein_42 1 0.000000e+00 4.169781e-07 ; 0.293997 -4.169781e-07 0.000000e+00 8.039850e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 314 + N_GB_1_Protein_41 OE2_GB_1_Protein_42 1 0.000000e+00 4.038242e-07 ; 0.293213 -4.038242e-07 0.000000e+00 6.196975e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 315 + N_GB_1_Protein_41 C_GB_1_Protein_42 1 0.000000e+00 1.084963e-06 ; 0.318384 -1.084963e-06 1.001025e-04 6.423325e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 316 + N_GB_1_Protein_41 O_GB_1_Protein_42 1 0.000000e+00 2.999227e-07 ; 0.286034 -2.999227e-07 0.000000e+00 2.642848e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 305 317 + N_GB_1_Protein_41 N_GB_1_Protein_43 1 0.000000e+00 3.662727e-07 ; 0.290837 -3.662727e-07 0.000000e+00 5.123057e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 305 318 + N_GB_1_Protein_41 CA_GB_1_Protein_43 1 0.000000e+00 8.716722e-06 ; 0.378759 -8.716722e-06 0.000000e+00 1.458270e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 319 + N_GB_1_Protein_41 CB_GB_1_Protein_43 1 0.000000e+00 4.005655e-06 ; 0.354995 -4.005655e-06 0.000000e+00 9.117900e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 305 320 N_GB_1_Protein_41 CD1_GB_1_Protein_43 1 0.000000e+00 2.990862e-06 ; 0.346457 -2.990862e-06 1.510190e-02 4.561760e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 322 N_GB_1_Protein_41 NE1_GB_1_Protein_43 1 0.000000e+00 1.913985e-06 ; 0.333807 -1.913985e-06 3.449668e-02 5.028870e-03 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 305 324 N_GB_1_Protein_41 CE2_GB_1_Protein_43 1 0.000000e+00 1.781654e-06 ; 0.331820 -1.781654e-06 4.803725e-04 1.937320e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 325 + N_GB_1_Protein_41 CE3_GB_1_Protein_43 1 0.000000e+00 1.771858e-06 ; 0.331667 -1.771858e-06 0.000000e+00 1.755617e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 326 + N_GB_1_Protein_41 CZ2_GB_1_Protein_43 1 0.000000e+00 1.847585e-06 ; 0.332826 -1.847585e-06 0.000000e+00 2.582927e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 327 + N_GB_1_Protein_41 CZ3_GB_1_Protein_43 1 0.000000e+00 1.902290e-06 ; 0.333636 -1.902290e-06 0.000000e+00 3.413870e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 328 + N_GB_1_Protein_41 CH2_GB_1_Protein_43 1 0.000000e+00 1.867411e-06 ; 0.333122 -1.867411e-06 0.000000e+00 2.857687e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 329 + N_GB_1_Protein_41 CA_GB_1_Protein_44 1 0.000000e+00 8.007483e-06 ; 0.376090 -8.007483e-06 0.000000e+00 7.098450e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 333 + N_GB_1_Protein_41 CB_GB_1_Protein_44 1 0.000000e+00 9.277106e-06 ; 0.380731 -9.277106e-06 0.000000e+00 2.575657e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 334 + N_GB_1_Protein_41 OG1_GB_1_Protein_44 1 0.000000e+00 8.238130e-07 ; 0.311161 -8.238130e-07 0.000000e+00 2.964587e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 305 335 + N_GB_1_Protein_41 CG2_GB_1_Protein_44 1 0.000000e+00 3.477597e-06 ; 0.350838 -3.477597e-06 0.000000e+00 3.588855e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 305 336 + N_GB_1_Protein_41 OH_GB_1_Protein_45 1 0.000000e+00 7.311254e-07 ; 0.308082 -7.311254e-07 0.000000e+00 1.011432e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 305 348 N_GB_1_Protein_41 CB_GB_1_Protein_54 1 6.920340e-03 6.863257e-05 ; 0.463519 1.744475e-01 1.378825e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 415 N_GB_1_Protein_41 CG1_GB_1_Protein_54 1 1.609388e-03 2.911547e-06 ; 0.349068 2.224016e-01 6.621676e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 305 416 N_GB_1_Protein_41 CG2_GB_1_Protein_54 1 1.318259e-03 2.300708e-06 ; 0.346985 1.888338e-01 2.207744e-01 1.660725e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 305 417 - N_GB_1_Protein_41 N_GB_1_Protein_55 1 0.000000e+00 1.837604e-06 ; 0.332676 -1.837604e-06 9.750000e-08 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 305 420 N_GB_1_Protein_41 CA_GB_1_Protein_55 1 4.761589e-03 5.478835e-05 ; 0.475141 1.034560e-01 1.351058e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 305 421 N_GB_1_Protein_41 C_GB_1_Protein_55 1 3.208803e-03 1.583899e-05 ; 0.412633 1.625169e-01 9.331869e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 425 N_GB_1_Protein_41 O_GB_1_Protein_55 1 1.621728e-03 4.512121e-06 ; 0.375031 1.457188e-01 5.385869e-02 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 305 426 @@ -10787,9 +14341,6 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_41 CD_GB_1_Protein_56 1 1.058020e-03 1.244146e-06 ; 0.324885 2.249347e-01 7.193928e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 431 N_GB_1_Protein_41 OE1_GB_1_Protein_56 1 2.718760e-04 9.291760e-08 ; 0.264416 1.988767e-01 3.066651e-01 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 432 N_GB_1_Protein_41 OE2_GB_1_Protein_56 1 2.734671e-04 9.629857e-08 ; 0.265737 1.941468e-01 2.626935e-01 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 433 - N_GB_1_Protein_41 C_GB_1_Protein_56 1 0.000000e+00 1.678259e-06 ; 0.330170 -1.678259e-06 1.922300e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 305 434 - N_GB_1_Protein_41 O1_GB_1_Protein_56 1 0.000000e+00 4.331232e-07 ; 0.294929 -4.331232e-07 1.892200e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 435 - N_GB_1_Protein_41 O2_GB_1_Protein_56 1 0.000000e+00 4.341169e-07 ; 0.294985 -4.341169e-07 1.855350e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 305 436 CA_GB_1_Protein_41 CB_GB_1_Protein_42 1 0.000000e+00 2.033871e-05 ; 0.406469 -2.033871e-05 9.999930e-01 1.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 306 311 CA_GB_1_Protein_41 CG_GB_1_Protein_42 1 0.000000e+00 2.806559e-05 ; 0.417524 -2.806559e-05 2.600283e-01 6.866383e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 306 312 CA_GB_1_Protein_41 CD_GB_1_Protein_42 1 0.000000e+00 8.365858e-06 ; 0.377464 -8.365858e-06 1.937857e-02 2.755764e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 313 @@ -10799,13 +14350,34 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_41 O_GB_1_Protein_42 1 0.000000e+00 3.012762e-06 ; 0.346668 -3.012762e-06 7.066019e-01 4.422915e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 306 317 CA_GB_1_Protein_41 N_GB_1_Protein_43 1 0.000000e+00 2.416694e-05 ; 0.412352 -2.416694e-05 5.612400e-02 2.401607e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 306 318 CA_GB_1_Protein_41 CA_GB_1_Protein_43 1 0.000000e+00 1.413950e-04 ; 0.477752 -1.413950e-04 6.372937e-02 1.953802e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 319 - CA_GB_1_Protein_41 CB_GB_1_Protein_43 1 0.000000e+00 1.696808e-05 ; 0.400377 -1.696808e-05 2.017250e-05 3.979729e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 306 320 + CA_GB_1_Protein_41 CB_GB_1_Protein_43 1 0.000000e+00 1.070035e-05 ; 0.385286 -1.070035e-05 2.017250e-05 3.979729e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 306 320 CA_GB_1_Protein_41 CG_GB_1_Protein_43 1 0.000000e+00 2.636768e-06 ; 0.342838 -2.636768e-06 1.371315e-03 1.392896e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 321 CA_GB_1_Protein_41 CD1_GB_1_Protein_43 1 0.000000e+00 3.430732e-05 ; 0.424570 -3.430732e-05 4.052884e-01 5.928392e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 322 - CA_GB_1_Protein_41 CD2_GB_1_Protein_43 1 0.000000e+00 6.794197e-06 ; 0.370975 -6.794197e-06 2.355750e-05 2.014465e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 323 + CA_GB_1_Protein_41 CD2_GB_1_Protein_43 1 0.000000e+00 4.350578e-06 ; 0.357447 -4.350578e-06 2.355750e-05 2.014465e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 323 CA_GB_1_Protein_41 NE1_GB_1_Protein_43 1 0.000000e+00 1.140960e-05 ; 0.387352 -1.140960e-05 2.023744e-01 4.071653e-02 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 306 324 CA_GB_1_Protein_41 CE2_GB_1_Protein_43 1 0.000000e+00 2.997209e-06 ; 0.346518 -2.997209e-06 3.765820e-03 2.432800e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 325 - CA_GB_1_Protein_41 CZ2_GB_1_Protein_43 1 0.000000e+00 7.031941e-06 ; 0.372040 -7.031941e-06 2.030600e-04 1.633341e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 327 + CA_GB_1_Protein_41 CE3_GB_1_Protein_43 1 0.000000e+00 8.436014e-06 ; 0.377727 -8.436014e-06 0.000000e+00 2.788921e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 326 + CA_GB_1_Protein_41 CZ2_GB_1_Protein_43 1 0.000000e+00 6.362654e-06 ; 0.368952 -6.362654e-06 2.030600e-04 1.633341e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 327 + CA_GB_1_Protein_41 CZ3_GB_1_Protein_43 1 0.000000e+00 1.161637e-05 ; 0.387932 -1.161637e-05 0.000000e+00 2.176363e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 328 + CA_GB_1_Protein_41 CH2_GB_1_Protein_43 1 0.000000e+00 7.705207e-06 ; 0.374886 -7.705207e-06 0.000000e+00 1.532189e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 329 + CA_GB_1_Protein_41 C_GB_1_Protein_43 1 0.000000e+00 3.111704e-06 ; 0.347603 -3.111704e-06 0.000000e+00 9.889750e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 330 + CA_GB_1_Protein_41 O_GB_1_Protein_43 1 0.000000e+00 1.320100e-06 ; 0.323631 -1.320100e-06 0.000000e+00 1.659682e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 306 331 + CA_GB_1_Protein_41 N_GB_1_Protein_44 1 0.000000e+00 4.675727e-06 ; 0.359601 -4.675727e-06 0.000000e+00 3.703532e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 306 332 + CA_GB_1_Protein_41 CA_GB_1_Protein_44 1 0.000000e+00 1.901041e-05 ; 0.404187 -1.901041e-05 0.000000e+00 1.691511e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 333 + CA_GB_1_Protein_41 CB_GB_1_Protein_44 1 0.000000e+00 3.023820e-05 ; 0.420126 -3.023820e-05 0.000000e+00 2.512876e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 334 + CA_GB_1_Protein_41 OG1_GB_1_Protein_44 1 0.000000e+00 3.130337e-06 ; 0.347776 -3.130337e-06 0.000000e+00 1.577521e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 306 335 + CA_GB_1_Protein_41 CG2_GB_1_Protein_44 1 0.000000e+00 1.797342e-05 ; 0.402302 -1.797342e-05 0.000000e+00 1.883007e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 306 336 + CA_GB_1_Protein_41 C_GB_1_Protein_44 1 0.000000e+00 7.648411e-06 ; 0.374654 -7.648411e-06 0.000000e+00 2.256965e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 337 + CA_GB_1_Protein_41 O_GB_1_Protein_44 1 0.000000e+00 2.593952e-06 ; 0.342371 -2.593952e-06 0.000000e+00 4.155345e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 306 338 + CA_GB_1_Protein_41 CA_GB_1_Protein_45 1 0.000000e+00 3.664147e-05 ; 0.426905 -3.664147e-05 0.000000e+00 1.469862e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 340 + CA_GB_1_Protein_41 CB_GB_1_Protein_45 1 0.000000e+00 1.746939e-05 ; 0.401350 -1.746939e-05 0.000000e+00 1.258062e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 306 341 + CA_GB_1_Protein_41 CD1_GB_1_Protein_45 1 0.000000e+00 7.114296e-06 ; 0.372401 -7.114296e-06 0.000000e+00 1.180102e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 343 + CA_GB_1_Protein_41 CE1_GB_1_Protein_45 1 0.000000e+00 7.857099e-06 ; 0.375496 -7.857099e-06 0.000000e+00 2.907722e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 345 + CA_GB_1_Protein_41 CE2_GB_1_Protein_45 1 0.000000e+00 7.656834e-06 ; 0.374689 -7.656834e-06 0.000000e+00 2.280162e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 346 + CA_GB_1_Protein_41 CZ_GB_1_Protein_45 1 0.000000e+00 7.913635e-06 ; 0.375720 -7.913635e-06 0.000000e+00 3.114305e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 347 + CA_GB_1_Protein_41 OH_GB_1_Protein_45 1 0.000000e+00 2.464755e-06 ; 0.340916 -2.464755e-06 0.000000e+00 5.687833e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 306 348 + CA_GB_1_Protein_41 CG_GB_1_Protein_46 1 0.000000e+00 6.914349e-06 ; 0.371517 -6.914349e-06 0.000000e+00 9.257625e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 306 354 + CA_GB_1_Protein_41 OD1_GB_1_Protein_46 1 0.000000e+00 1.695304e-06 ; 0.330449 -1.695304e-06 0.000000e+00 6.176950e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 306 355 CA_GB_1_Protein_41 CA_GB_1_Protein_54 1 1.237003e-02 1.661000e-04 ; 0.487528 2.303094e-01 8.577167e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 414 CA_GB_1_Protein_41 CB_GB_1_Protein_54 1 1.038545e-02 1.159705e-04 ; 0.472774 2.325109e-01 9.217825e-01 1.996550e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 306 415 CA_GB_1_Protein_41 CG1_GB_1_Protein_54 1 1.498830e-03 2.480292e-06 ; 0.343921 2.264342e-01 7.555699e-01 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 306 416 @@ -10837,8 +14409,25 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_41 CB_GB_1_Protein_43 1 0.000000e+00 5.798656e-05 ; 0.443551 -5.798656e-05 7.860800e-03 1.404457e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 307 320 C_GB_1_Protein_41 CG_GB_1_Protein_43 1 0.000000e+00 5.571939e-06 ; 0.364894 -5.571939e-06 4.296534e-02 3.933333e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 321 C_GB_1_Protein_41 CD1_GB_1_Protein_43 1 0.000000e+00 3.368480e-06 ; 0.349907 -3.368480e-06 9.497693e-01 1.183736e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 322 + C_GB_1_Protein_41 CD2_GB_1_Protein_43 1 0.000000e+00 1.720282e-06 ; 0.330852 -1.720282e-06 0.000000e+00 2.598026e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 323 C_GB_1_Protein_41 NE1_GB_1_Protein_43 1 0.000000e+00 2.912622e-06 ; 0.345693 -2.912622e-06 3.787791e-01 4.639451e-02 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 307 324 C_GB_1_Protein_41 CE2_GB_1_Protein_43 1 0.000000e+00 1.334687e-06 ; 0.323928 -1.334687e-06 1.434795e-03 1.794478e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 325 + C_GB_1_Protein_41 CE3_GB_1_Protein_43 1 0.000000e+00 2.525201e-06 ; 0.341605 -2.525201e-06 0.000000e+00 3.353525e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 326 + C_GB_1_Protein_41 CZ2_GB_1_Protein_43 1 0.000000e+00 1.388944e-06 ; 0.325005 -1.388944e-06 0.000000e+00 7.735592e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 327 + C_GB_1_Protein_41 CZ3_GB_1_Protein_43 1 0.000000e+00 2.442766e-06 ; 0.340662 -2.442766e-06 0.000000e+00 1.926643e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 328 + C_GB_1_Protein_41 CH2_GB_1_Protein_43 1 0.000000e+00 1.501412e-06 ; 0.327121 -1.501412e-06 0.000000e+00 6.947227e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 329 + C_GB_1_Protein_41 C_GB_1_Protein_43 1 0.000000e+00 1.753455e-06 ; 0.331379 -1.753455e-06 0.000000e+00 3.478815e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 330 + C_GB_1_Protein_41 O_GB_1_Protein_43 1 0.000000e+00 5.920156e-07 ; 0.302711 -5.920156e-07 0.000000e+00 2.433490e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 307 331 + C_GB_1_Protein_41 N_GB_1_Protein_44 1 0.000000e+00 7.175249e-07 ; 0.307600 -7.175249e-07 0.000000e+00 7.646682e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 307 332 + C_GB_1_Protein_41 CA_GB_1_Protein_44 1 0.000000e+00 7.008374e-06 ; 0.371936 -7.008374e-06 0.000000e+00 1.284062e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 333 + C_GB_1_Protein_41 CB_GB_1_Protein_44 1 0.000000e+00 8.900038e-06 ; 0.379416 -8.900038e-06 0.000000e+00 1.910860e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 334 + C_GB_1_Protein_41 OG1_GB_1_Protein_44 1 0.000000e+00 9.183743e-07 ; 0.313992 -9.183743e-07 0.000000e+00 1.013003e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 307 335 + C_GB_1_Protein_41 CG2_GB_1_Protein_44 1 0.000000e+00 4.445394e-06 ; 0.358090 -4.445394e-06 0.000000e+00 1.573461e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 307 336 + C_GB_1_Protein_41 C_GB_1_Protein_44 1 0.000000e+00 2.639701e-06 ; 0.342870 -2.639701e-06 0.000000e+00 5.168400e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 337 + C_GB_1_Protein_41 O_GB_1_Protein_44 1 0.000000e+00 1.001792e-06 ; 0.316275 -1.001792e-06 0.000000e+00 2.325972e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 307 338 + C_GB_1_Protein_41 CB_GB_1_Protein_45 1 0.000000e+00 6.422496e-06 ; 0.369240 -6.422496e-06 0.000000e+00 5.095375e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 307 341 + C_GB_1_Protein_41 CE1_GB_1_Protein_45 1 0.000000e+00 2.815461e-06 ; 0.344717 -2.815461e-06 0.000000e+00 8.694225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 345 + C_GB_1_Protein_41 CE2_GB_1_Protein_45 1 0.000000e+00 2.819676e-06 ; 0.344760 -2.819676e-06 0.000000e+00 8.803350e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 346 C_GB_1_Protein_41 CA_GB_1_Protein_54 1 9.010562e-03 9.095179e-05 ; 0.464883 2.231683e-01 6.789907e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 414 C_GB_1_Protein_41 CB_GB_1_Protein_54 1 8.561638e-03 8.114798e-05 ; 0.460031 2.258271e-01 7.407070e-01 6.084000e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 415 C_GB_1_Protein_41 CG1_GB_1_Protein_54 1 1.382074e-03 2.113039e-06 ; 0.339414 2.259930e-01 7.447407e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 307 416 @@ -10847,7 +14436,6 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_41 N_GB_1_Protein_55 1 2.966089e-03 1.028969e-05 ; 0.389078 2.137499e-01 4.989093e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 307 420 C_GB_1_Protein_41 CA_GB_1_Protein_55 1 8.527143e-03 7.819859e-05 ; 0.457509 2.324600e-01 9.202476e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 421 C_GB_1_Protein_41 CB_GB_1_Protein_55 1 6.934729e-03 1.038849e-04 ; 0.496501 1.157302e-01 2.018822e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 307 422 - C_GB_1_Protein_41 CG2_GB_1_Protein_55 1 0.000000e+00 5.504508e-06 ; 0.364524 -5.504508e-06 1.289675e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 307 424 C_GB_1_Protein_41 C_GB_1_Protein_55 1 3.168791e-03 1.071126e-05 ; 0.387398 2.343617e-01 9.793307e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 425 C_GB_1_Protein_41 O_GB_1_Protein_55 1 9.017206e-04 8.655947e-07 ; 0.314080 2.348386e-01 9.947315e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 307 426 C_GB_1_Protein_41 N_GB_1_Protein_56 1 3.198895e-03 1.570416e-05 ; 0.412258 1.629015e-01 9.450049e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 307 427 @@ -10855,8 +14443,6 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_41 CB_GB_1_Protein_56 1 6.379917e-03 5.692187e-05 ; 0.455419 1.787685e-01 1.588231e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 307 429 C_GB_1_Protein_41 CG_GB_1_Protein_56 1 7.424424e-03 6.605074e-05 ; 0.455200 2.086353e-01 4.220277e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 307 430 C_GB_1_Protein_41 CD_GB_1_Protein_56 1 1.869635e-03 1.000171e-05 ; 0.418202 8.737346e-02 7.982355e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 307 431 - C_GB_1_Protein_41 O1_GB_1_Protein_56 1 0.000000e+00 7.462062e-07 ; 0.308606 -7.462062e-07 1.893800e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 307 435 - C_GB_1_Protein_41 O2_GB_1_Protein_56 1 0.000000e+00 7.370372e-07 ; 0.308289 -7.370372e-07 2.104150e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 307 436 O_GB_1_Protein_41 O_GB_1_Protein_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 308 O_GB_1_Protein_41 CB_GB_1_Protein_42 1 0.000000e+00 2.839975e-05 ; 0.417936 -2.839975e-05 9.999964e-01 9.999805e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 308 311 O_GB_1_Protein_41 CG_GB_1_Protein_42 1 0.000000e+00 2.050068e-05 ; 0.406737 -2.050068e-05 2.038701e-01 6.928701e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 308 312 @@ -10870,14 +14456,29 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_41 CB_GB_1_Protein_43 1 0.000000e+00 1.432069e-05 ; 0.394757 -1.432069e-05 5.164288e-02 1.242281e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 308 320 O_GB_1_Protein_41 CG_GB_1_Protein_43 1 0.000000e+00 6.376182e-06 ; 0.369017 -6.376182e-06 2.242675e-01 7.386722e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 321 O_GB_1_Protein_41 CD1_GB_1_Protein_43 1 0.000000e+00 1.182175e-06 ; 0.320669 -1.182175e-06 9.437680e-01 1.327842e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 322 - O_GB_1_Protein_41 CD2_GB_1_Protein_43 1 0.000000e+00 1.594684e-06 ; 0.328768 -1.594684e-06 1.198750e-05 5.047169e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 323 + O_GB_1_Protein_41 CD2_GB_1_Protein_43 1 0.000000e+00 1.202999e-06 ; 0.321136 -1.202999e-06 1.198750e-05 5.047169e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 323 O_GB_1_Protein_41 NE1_GB_1_Protein_43 1 0.000000e+00 7.738114e-07 ; 0.309542 -7.738114e-07 6.682916e-01 8.045382e-02 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 308 324 O_GB_1_Protein_41 CE2_GB_1_Protein_43 1 0.000000e+00 9.004839e-06 ; 0.379787 -9.004839e-06 9.106652e-03 4.497287e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 325 - O_GB_1_Protein_41 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 331 - O_GB_1_Protein_41 O_GB_1_Protein_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 338 + O_GB_1_Protein_41 CE3_GB_1_Protein_43 1 0.000000e+00 2.524950e-06 ; 0.341603 -2.524950e-06 0.000000e+00 4.171337e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 326 + O_GB_1_Protein_41 CZ2_GB_1_Protein_43 1 0.000000e+00 8.003020e-07 ; 0.310412 -8.003020e-07 0.000000e+00 1.873614e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 327 + O_GB_1_Protein_41 CZ3_GB_1_Protein_43 1 0.000000e+00 1.293026e-06 ; 0.323073 -1.293026e-06 0.000000e+00 2.895635e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 328 + O_GB_1_Protein_41 CH2_GB_1_Protein_43 1 0.000000e+00 5.957063e-07 ; 0.302868 -5.957063e-07 0.000000e+00 1.723039e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 329 + O_GB_1_Protein_41 C_GB_1_Protein_43 1 0.000000e+00 5.728141e-07 ; 0.301880 -5.728141e-07 0.000000e+00 1.837732e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 330 + O_GB_1_Protein_41 O_GB_1_Protein_43 1 0.000000e+00 8.413024e-06 ; 0.377641 -8.413024e-06 0.000000e+00 6.147223e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 308 331 + O_GB_1_Protein_41 N_GB_1_Protein_44 1 0.000000e+00 2.856908e-07 ; 0.284877 -2.856908e-07 0.000000e+00 8.334535e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 308 332 + O_GB_1_Protein_41 CA_GB_1_Protein_44 1 0.000000e+00 2.787202e-06 ; 0.344427 -2.787202e-06 0.000000e+00 1.176637e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 308 333 + O_GB_1_Protein_41 CB_GB_1_Protein_44 1 0.000000e+00 3.595318e-06 ; 0.351813 -3.595318e-06 0.000000e+00 1.618934e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 308 334 + O_GB_1_Protein_41 OG1_GB_1_Protein_44 1 0.000000e+00 1.523868e-06 ; 0.327526 -1.523868e-06 0.000000e+00 8.332705e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 308 335 + O_GB_1_Protein_41 CG2_GB_1_Protein_44 1 0.000000e+00 6.106925e-06 ; 0.367693 -6.106925e-06 0.000000e+00 1.292175e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 308 336 + O_GB_1_Protein_41 O_GB_1_Protein_44 1 0.000000e+00 3.416087e-06 ; 0.350317 -3.416087e-06 0.000000e+00 6.223217e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 308 338 + O_GB_1_Protein_41 CD1_GB_1_Protein_45 1 0.000000e+00 8.668793e-07 ; 0.312486 -8.668793e-07 0.000000e+00 6.634000e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 343 + O_GB_1_Protein_41 CD2_GB_1_Protein_45 1 0.000000e+00 8.406471e-07 ; 0.311686 -8.406471e-07 0.000000e+00 5.198050e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 344 + O_GB_1_Protein_41 CE1_GB_1_Protein_45 1 0.000000e+00 9.060162e-07 ; 0.313638 -9.060162e-07 0.000000e+00 9.546075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 345 + O_GB_1_Protein_41 CE2_GB_1_Protein_45 1 0.000000e+00 8.806344e-07 ; 0.312896 -8.806344e-07 0.000000e+00 7.539175e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 346 + O_GB_1_Protein_41 OH_GB_1_Protein_45 1 0.000000e+00 3.863650e-07 ; 0.292135 -3.863650e-07 0.000000e+00 7.438350e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 308 348 O_GB_1_Protein_41 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 350 O_GB_1_Protein_41 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 355 - O_GB_1_Protein_41 OD2_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 356 + O_GB_1_Protein_41 OD2_GB_1_Protein_46 1 0.000000e+00 2.602160e-06 ; 0.342461 -2.602160e-06 0.000000e+00 7.931375e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 308 356 O_GB_1_Protein_41 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 358 O_GB_1_Protein_41 OD1_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 363 O_GB_1_Protein_41 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 364 @@ -10892,15 +14493,12 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_41 CB_GB_1_Protein_54 1 4.971666e-03 3.300580e-05 ; 0.433526 1.872206e-01 2.094227e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 308 415 O_GB_1_Protein_41 CG1_GB_1_Protein_54 1 8.634152e-04 8.695387e-07 ; 0.316600 2.143337e-01 5.085320e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 308 416 O_GB_1_Protein_41 CG2_GB_1_Protein_54 1 7.640632e-04 8.063939e-07 ; 0.319083 1.809887e-01 1.707905e-01 2.795500e-05 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 308 417 - O_GB_1_Protein_41 C_GB_1_Protein_54 1 0.000000e+00 1.091740e-06 ; 0.318549 -1.091740e-06 3.900750e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 308 418 - O_GB_1_Protein_41 O_GB_1_Protein_54 1 0.000000e+00 4.462296e-06 ; 0.358204 -4.462296e-06 1.078250e-05 4.609500e-05 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 308 419 - O_GB_1_Protein_41 N_GB_1_Protein_55 1 0.000000e+00 5.991490e-07 ; 0.303013 -5.991490e-07 6.776500e-05 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 308 420 - O_GB_1_Protein_41 CA_GB_1_Protein_55 1 0.000000e+00 7.228375e-06 ; 0.372895 -7.228375e-06 1.542500e-06 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 308 421 + O_GB_1_Protein_41 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 308 419 O_GB_1_Protein_41 O_GB_1_Protein_55 1 5.112094e-03 2.841945e-05 ; 0.420891 2.298910e-01 8.460533e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 308 426 O_GB_1_Protein_41 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 432 O_GB_1_Protein_41 OE2_GB_1_Protein_56 1 1.495667e-03 7.827349e-06 ; 0.416674 7.144883e-02 4.740582e-03 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 308 433 - O_GB_1_Protein_41 O1_GB_1_Protein_56 1 0.000000e+00 2.706724e-06 ; 0.343587 -2.706724e-06 1.896075e-04 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 308 435 - O_GB_1_Protein_41 O2_GB_1_Protein_56 1 0.000000e+00 2.970463e-06 ; 0.346260 -2.970463e-06 8.225750e-05 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 308 436 + O_GB_1_Protein_41 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 435 + O_GB_1_Protein_41 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 308 436 N_GB_1_Protein_42 CD_GB_1_Protein_42 1 0.000000e+00 2.123346e-06 ; 0.336707 -2.123346e-06 4.438362e-01 6.955044e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 313 N_GB_1_Protein_42 OE1_GB_1_Protein_42 1 0.000000e+00 4.641106e-07 ; 0.296632 -4.641106e-07 2.906976e-02 3.917647e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 314 N_GB_1_Protein_42 OE2_GB_1_Protein_42 1 0.000000e+00 5.178041e-07 ; 0.299351 -5.178041e-07 3.168726e-02 4.079207e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 315 @@ -10908,7 +14506,20 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 2.612695e-06 ; 0.342576 -2.612695e-06 2.049032e-03 2.104176e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 309 320 N_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 5.452640e-07 ; 0.300643 -5.452640e-07 3.277017e-03 2.725002e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 321 N_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 3.265990e-06 ; 0.349007 -3.265990e-06 3.875758e-01 8.328876e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 322 + N_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 8.631890e-07 ; 0.312374 -8.631890e-07 0.000000e+00 1.508745e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 323 N_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 2.487314e-06 ; 0.341175 -2.487314e-06 1.513562e-02 1.233397e-02 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 309 324 + N_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 7.119034e-07 ; 0.307399 -7.119034e-07 0.000000e+00 5.899733e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 325 + N_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 1.252793e-06 ; 0.322223 -1.252793e-06 0.000000e+00 2.088784e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 326 + N_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 1.748218e-06 ; 0.331296 -1.748218e-06 0.000000e+00 1.556267e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 327 + N_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 7.826634e-07 ; 0.309836 -7.826634e-07 0.000000e+00 7.428235e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 328 + N_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 1.754147e-06 ; 0.331390 -1.754147e-06 0.000000e+00 1.604030e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 329 + N_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 1.061596e-06 ; 0.317807 -1.061596e-06 0.000000e+00 5.314333e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 330 + N_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 2.947829e-07 ; 0.285622 -2.947829e-07 0.000000e+00 1.971008e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 309 331 + N_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 5.112042e-07 ; 0.299031 -5.112042e-07 0.000000e+00 1.203560e-02 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 309 332 + N_GB_1_Protein_42 CA_GB_1_Protein_44 1 0.000000e+00 3.761574e-06 ; 0.353140 -3.761574e-06 0.000000e+00 8.805487e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 309 333 + N_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 5.246089e-06 ; 0.363067 -5.246089e-06 0.000000e+00 1.179261e-02 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 309 334 + N_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 4.724144e-07 ; 0.297071 -4.724144e-07 0.000000e+00 6.071587e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 309 335 + N_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 2.678898e-06 ; 0.343291 -2.678898e-06 0.000000e+00 1.035709e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 309 336 N_GB_1_Protein_42 CA_GB_1_Protein_54 1 7.553670e-03 6.263684e-05 ; 0.449896 2.277331e-01 7.883751e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 309 414 N_GB_1_Protein_42 CB_GB_1_Protein_54 1 8.230974e-03 8.184189e-05 ; 0.463718 2.069506e-01 3.993930e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 309 415 N_GB_1_Protein_42 CG1_GB_1_Protein_54 1 2.519031e-03 7.087563e-06 ; 0.375731 2.238257e-01 6.937549e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 309 416 @@ -10923,12 +14534,6 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_42 N_GB_1_Protein_56 1 2.377388e-03 8.481872e-06 ; 0.390900 1.665899e-01 1.066222e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 309 427 N_GB_1_Protein_42 CA_GB_1_Protein_56 1 6.252601e-03 4.193833e-05 ; 0.434269 2.330506e-01 9.382057e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 309 428 N_GB_1_Protein_42 CB_GB_1_Protein_56 1 2.280292e-03 1.818457e-05 ; 0.446977 7.148551e-02 4.746275e-03 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 309 429 - N_GB_1_Protein_42 CD_GB_1_Protein_56 1 0.000000e+00 1.908686e-06 ; 0.333729 -1.908686e-06 5.937250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 431 - N_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 4.304262e-07 ; 0.294776 -4.304262e-07 1.995950e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 432 - N_GB_1_Protein_42 OE2_GB_1_Protein_56 1 0.000000e+00 6.220245e-07 ; 0.303961 -6.220245e-07 4.500000e-06 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 433 - N_GB_1_Protein_42 C_GB_1_Protein_56 1 0.000000e+00 1.690918e-06 ; 0.330377 -1.690918e-06 1.802150e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 309 434 - N_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 6.393681e-07 ; 0.304658 -6.393681e-07 3.192500e-06 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 435 - N_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 4.330472e-07 ; 0.294925 -4.330472e-07 1.895050e-04 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 309 436 CA_GB_1_Protein_42 OE1_GB_1_Protein_42 1 0.000000e+00 2.527790e-06 ; 0.341635 -2.527790e-06 9.900414e-01 9.777195e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 310 314 CA_GB_1_Protein_42 OE2_GB_1_Protein_42 1 0.000000e+00 2.185584e-06 ; 0.337518 -2.185584e-06 9.884546e-01 9.776930e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 310 315 CA_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 3.966560e-05 ; 0.429735 -3.966560e-05 9.999961e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 310 320 @@ -10937,6 +14542,10 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 1.279494e-04 ; 0.473791 -1.279494e-04 1.185511e-02 2.658273e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 323 CA_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 1.146636e-05 ; 0.387512 -1.146636e-05 3.929466e-01 1.510113e-01 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 310 324 CA_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 6.750486e-06 ; 0.370776 -6.750486e-06 4.027655e-03 7.825167e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 325 + CA_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 1.769582e-05 ; 0.401781 -1.769582e-05 0.000000e+00 1.616664e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 326 + CA_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 6.844821e-06 ; 0.371205 -6.844821e-06 0.000000e+00 1.060462e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 327 + CA_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 1.094992e-05 ; 0.386027 -1.094992e-05 0.000000e+00 6.081359e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 328 + CA_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 6.843418e-06 ; 0.371198 -6.843418e-06 0.000000e+00 1.228798e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 329 CA_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 1.392207e-05 ; 0.393830 -1.392207e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 330 CA_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 7.882746e-06 ; 0.375598 -7.882746e-06 8.269844e-01 6.727773e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 310 331 CA_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 2.973899e-05 ; 0.419544 -2.973899e-05 3.507749e-01 5.077933e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 310 332 @@ -10944,6 +14553,21 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 3.317286e-04 ; 0.512938 -3.317286e-04 5.510191e-02 2.061685e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 310 334 CA_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 3.198084e-05 ; 0.422092 -3.198084e-05 6.545590e-03 5.359273e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 310 335 CA_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 8.931878e-05 ; 0.459810 -8.931878e-05 6.037126e-02 1.165143e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 310 336 + CA_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 7.298265e-06 ; 0.373194 -7.298265e-06 0.000000e+00 1.705625e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 337 + CA_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 2.920977e-06 ; 0.345775 -2.920977e-06 0.000000e+00 2.781353e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 310 338 + CA_GB_1_Protein_42 N_GB_1_Protein_45 1 0.000000e+00 9.379296e-06 ; 0.381078 -9.379296e-06 0.000000e+00 2.857192e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 310 339 + CA_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 3.235376e-05 ; 0.422500 -3.235376e-05 0.000000e+00 7.279157e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 310 340 + CA_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 1.677767e-05 ; 0.400001 -1.677767e-05 0.000000e+00 5.519765e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 310 341 + CA_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 1.464622e-05 ; 0.395498 -1.464622e-05 0.000000e+00 1.170675e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 342 + CA_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 1.585965e-05 ; 0.398130 -1.585965e-05 0.000000e+00 2.392815e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 343 + CA_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 1.612445e-05 ; 0.398679 -1.612445e-05 0.000000e+00 2.796805e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 344 + CA_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 6.381521e-06 ; 0.369043 -6.381521e-06 0.000000e+00 5.627235e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 345 + CA_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 7.090116e-06 ; 0.372295 -7.090116e-06 0.000000e+00 5.313410e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 346 + CA_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 1.685452e-05 ; 0.400153 -1.685452e-05 0.000000e+00 4.299915e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 347 + CA_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 7.301317e-06 ; 0.373207 -7.301317e-06 0.000000e+00 3.732675e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 310 348 + CA_GB_1_Protein_42 C_GB_1_Protein_45 1 0.000000e+00 1.370274e-05 ; 0.393309 -1.370274e-05 0.000000e+00 6.714800e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 349 + CA_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 4.618642e-06 ; 0.359233 -4.618642e-06 0.000000e+00 1.082645e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 310 350 + CA_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 3.308582e-05 ; 0.423289 -3.308582e-05 0.000000e+00 6.223550e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 310 353 CA_GB_1_Protein_42 CA_GB_1_Protein_54 1 1.203135e-02 1.539936e-04 ; 0.483650 2.349991e-01 9.999712e-01 2.000750e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 310 414 CA_GB_1_Protein_42 CB_GB_1_Protein_54 1 1.893826e-02 3.821643e-04 ; 0.521777 2.346226e-01 9.877275e-01 2.000950e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 310 415 CA_GB_1_Protein_42 CG1_GB_1_Protein_54 1 6.889985e-03 5.249962e-05 ; 0.443598 2.260583e-01 7.463323e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 310 416 @@ -10958,15 +14582,17 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_42 O_GB_1_Protein_55 1 1.307619e-03 1.820080e-06 ; 0.334145 2.348616e-01 9.954819e-01 1.092800e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 310 426 CA_GB_1_Protein_42 N_GB_1_Protein_56 1 4.238036e-03 4.957231e-05 ; 0.476445 9.057954e-02 8.865260e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 310 427 CA_GB_1_Protein_42 CA_GB_1_Protein_56 1 2.437223e-02 6.496580e-04 ; 0.546552 2.285840e-01 8.106341e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 310 428 - CA_GB_1_Protein_42 CB_GB_1_Protein_56 1 0.000000e+00 4.169225e-05 ; 0.431524 -4.169225e-05 4.202750e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 310 429 - CA_GB_1_Protein_42 CG_GB_1_Protein_56 1 0.000000e+00 5.409410e-05 ; 0.440990 -5.409410e-05 2.097500e-06 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 310 430 - CA_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 4.666354e-06 ; 0.359541 -4.666354e-06 2.318250e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 310 432 - CA_GB_1_Protein_42 C_GB_1_Protein_56 1 0.000000e+00 1.815428e-05 ; 0.402638 -1.815428e-05 2.264500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 310 434 - CA_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 3.692728e-06 ; 0.352597 -3.692728e-06 2.148875e-04 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 310 435 - CA_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 4.777718e-06 ; 0.360248 -4.777718e-06 1.797000e-05 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 310 436 CB_GB_1_Protein_42 CA_GB_1_Protein_43 1 0.000000e+00 3.635704e-05 ; 0.426628 -3.635704e-05 9.999951e-01 9.999999e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 319 CB_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 6.459646e-05 ; 0.447559 -6.459646e-05 2.158060e-01 5.536641e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 311 320 + CB_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 5.396795e-06 ; 0.363925 -5.396795e-06 0.000000e+00 7.961089e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 321 CB_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 8.861927e-05 ; 0.459509 -8.861927e-05 1.042961e-02 9.885439e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 322 + CB_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 5.483964e-06 ; 0.364411 -5.483964e-06 0.000000e+00 3.512432e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 323 + CB_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 4.073776e-06 ; 0.355495 -4.073776e-06 0.000000e+00 2.797502e-02 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 311 324 + CB_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 4.354856e-06 ; 0.357477 -4.354856e-06 0.000000e+00 1.703384e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 325 + CB_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 1.331698e-05 ; 0.392374 -1.331698e-05 0.000000e+00 3.538563e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 326 + CB_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 2.913586e-06 ; 0.345702 -2.913586e-06 0.000000e+00 6.036337e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 327 + CB_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 7.797558e-06 ; 0.375258 -7.797558e-06 0.000000e+00 1.564343e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 328 + CB_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 3.074711e-06 ; 0.347256 -3.074711e-06 0.000000e+00 5.649365e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 329 CB_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 9.491818e-06 ; 0.381457 -9.491818e-06 8.774814e-01 5.684889e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 330 CB_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 6.874296e-06 ; 0.371338 -6.874296e-06 1.430064e-01 2.395924e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 311 331 CB_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 3.235266e-05 ; 0.422499 -3.235266e-05 5.940842e-03 9.551996e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 311 332 @@ -10974,9 +14600,26 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 1.930473e-04 ; 0.490311 -1.930473e-04 3.405620e-02 9.545247e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 334 CB_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 2.539628e-05 ; 0.414061 -2.539628e-05 2.263891e-02 4.099318e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 311 335 CB_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 6.410373e-05 ; 0.447274 -6.410373e-05 8.702247e-02 6.961693e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 311 336 + CB_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 3.744121e-06 ; 0.353004 -3.744121e-06 0.000000e+00 1.683026e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 337 + CB_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 2.234653e-06 ; 0.338143 -2.234653e-06 0.000000e+00 2.879055e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 311 338 + CB_GB_1_Protein_42 N_GB_1_Protein_45 1 0.000000e+00 4.462550e-06 ; 0.358205 -4.462550e-06 0.000000e+00 2.371142e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 311 339 + CB_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 1.818575e-05 ; 0.402696 -1.818575e-05 0.000000e+00 7.973750e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 340 + CB_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 1.593829e-05 ; 0.398294 -1.593829e-05 0.000000e+00 6.415810e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 311 341 + CB_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 7.333489e-06 ; 0.373344 -7.333489e-06 0.000000e+00 1.539877e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 342 + CB_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 7.857259e-06 ; 0.375497 -7.857259e-06 0.000000e+00 2.908287e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 343 + CB_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 3.252583e-06 ; 0.348888 -3.252583e-06 0.000000e+00 4.784362e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 344 + CB_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 6.281150e-06 ; 0.368556 -6.281150e-06 0.000000e+00 5.471445e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 345 + CB_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 6.010214e-06 ; 0.367204 -6.010214e-06 0.000000e+00 6.718537e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 346 + CB_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 5.898513e-06 ; 0.366630 -5.898513e-06 0.000000e+00 5.340105e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 347 + CB_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 5.214574e-06 ; 0.362884 -5.214574e-06 0.000000e+00 5.404567e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 311 348 + CB_GB_1_Protein_42 C_GB_1_Protein_45 1 0.000000e+00 7.138303e-06 ; 0.372506 -7.138303e-06 0.000000e+00 1.215002e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 349 + CB_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.284767e-06 ; 0.338769 -2.284767e-06 0.000000e+00 1.277485e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 311 350 + CB_GB_1_Protein_42 CA_GB_1_Protein_46 1 0.000000e+00 3.220682e-05 ; 0.422340 -3.220682e-05 0.000000e+00 5.032325e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 352 + CB_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 1.557686e-05 ; 0.397533 -1.557686e-05 0.000000e+00 4.901600e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 311 353 + CB_GB_1_Protein_42 CG_GB_1_Protein_46 1 0.000000e+00 6.929473e-06 ; 0.371585 -6.929473e-06 0.000000e+00 9.429175e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 354 + CB_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 1.767225e-06 ; 0.331595 -1.767225e-06 0.000000e+00 8.669125e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 311 355 + CB_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 1.799267e-06 ; 0.332092 -1.799267e-06 0.000000e+00 1.008220e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 311 356 CB_GB_1_Protein_42 CA_GB_1_Protein_54 1 1.604957e-02 3.750600e-04 ; 0.534695 1.716983e-01 1.260205e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 414 - CB_GB_1_Protein_42 CB_GB_1_Protein_54 1 0.000000e+00 4.339991e-05 ; 0.432970 -4.339991e-05 2.781500e-05 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 415 - CB_GB_1_Protein_42 C_GB_1_Protein_54 1 0.000000e+00 8.095496e-06 ; 0.376432 -8.095496e-06 5.392000e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 418 CB_GB_1_Protein_42 N_GB_1_Protein_55 1 5.305356e-03 3.445043e-05 ; 0.431930 2.042559e-01 3.656838e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 311 420 CB_GB_1_Protein_42 CA_GB_1_Protein_55 1 1.093178e-02 1.287698e-04 ; 0.477002 2.320107e-01 9.068174e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 421 CB_GB_1_Protein_42 CB_GB_1_Protein_55 1 8.951260e-03 8.694834e-05 ; 0.461916 2.303812e-01 8.597336e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 422 @@ -10984,16 +14627,20 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_42 CG2_GB_1_Protein_55 1 2.444939e-03 9.595738e-06 ; 0.397163 1.557391e-01 7.475685e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 311 424 CB_GB_1_Protein_42 C_GB_1_Protein_55 1 5.741228e-03 3.629388e-05 ; 0.430003 2.270472e-01 7.708776e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 425 CB_GB_1_Protein_42 O_GB_1_Protein_55 1 1.089779e-03 1.268412e-06 ; 0.324330 2.340758e-01 9.702132e-01 2.255000e-06 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 311 426 - CB_GB_1_Protein_42 N_GB_1_Protein_56 1 0.000000e+00 8.418620e-06 ; 0.377662 -8.418620e-06 2.250000e-08 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 311 427 CB_GB_1_Protein_42 CA_GB_1_Protein_56 1 1.577142e-02 3.373599e-04 ; 0.526870 1.843267e-01 1.905018e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 311 428 - CB_GB_1_Protein_42 C_GB_1_Protein_56 1 0.000000e+00 6.519879e-06 ; 0.369703 -6.519879e-06 3.651525e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 311 434 - CB_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 1.671927e-06 ; 0.330067 -1.671927e-06 3.785000e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 311 435 - CB_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.866424e-06 ; 0.333107 -1.866424e-06 1.513525e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 311 436 CG_GB_1_Protein_42 O_GB_1_Protein_42 1 0.000000e+00 4.661203e-06 ; 0.359508 -4.661203e-06 9.971606e-01 9.629387e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 312 317 CG_GB_1_Protein_42 N_GB_1_Protein_43 1 0.000000e+00 2.693269e-06 ; 0.343445 -2.693269e-06 9.996200e-01 9.910309e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 312 318 CG_GB_1_Protein_42 CA_GB_1_Protein_43 1 0.000000e+00 1.732248e-05 ; 0.401068 -1.732248e-05 9.402817e-01 8.173579e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 319 CG_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 5.015963e-05 ; 0.438224 -5.015963e-05 2.830629e-01 1.617499e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 312 320 + CG_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 6.180704e-06 ; 0.368061 -6.180704e-06 0.000000e+00 3.599030e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 321 CG_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 1.387355e-05 ; 0.393715 -1.387355e-05 5.639800e-04 4.933950e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 322 + CG_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 5.580962e-06 ; 0.364944 -5.580962e-06 0.000000e+00 2.033497e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 323 + CG_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 4.409985e-06 ; 0.357852 -4.409985e-06 0.000000e+00 2.678907e-02 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 312 324 + CG_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 4.471307e-06 ; 0.358264 -4.471307e-06 0.000000e+00 1.576105e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 325 + CG_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 6.957128e-06 ; 0.371709 -6.957128e-06 0.000000e+00 2.295845e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 326 + CG_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 3.126009e-06 ; 0.347736 -3.126009e-06 0.000000e+00 6.228033e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 327 + CG_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 5.026318e-06 ; 0.361774 -5.026318e-06 0.000000e+00 1.256141e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 328 + CG_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 3.218106e-06 ; 0.348578 -3.218106e-06 0.000000e+00 4.547950e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 329 CG_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 5.281650e-06 ; 0.363271 -5.281650e-06 7.600001e-01 2.624233e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 330 CG_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 4.384793e-06 ; 0.357681 -4.384793e-06 6.060546e-01 1.689193e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 312 331 CG_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 8.547031e-06 ; 0.378139 -8.547031e-06 1.241934e-01 6.023385e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 312 332 @@ -11001,8 +14648,27 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CG_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 1.015006e-04 ; 0.464735 -1.015006e-04 3.562836e-01 8.336624e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 334 CG_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 6.776848e-06 ; 0.370896 -6.776848e-06 1.709989e-01 3.548917e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 312 335 CG_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 1.271670e-05 ; 0.390869 -1.271670e-05 1.729874e-01 6.697895e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 312 336 + CG_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 4.017266e-06 ; 0.355081 -4.017266e-06 0.000000e+00 1.027060e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 337 + CG_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 4.735791e-06 ; 0.359984 -4.735791e-06 0.000000e+00 1.772924e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 312 338 + CG_GB_1_Protein_42 N_GB_1_Protein_45 1 0.000000e+00 4.323683e-06 ; 0.357263 -4.323683e-06 0.000000e+00 1.773392e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 312 339 + CG_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 2.544894e-05 ; 0.414132 -2.544894e-05 0.000000e+00 6.534477e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 340 + CG_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 1.604519e-05 ; 0.398516 -1.604519e-05 0.000000e+00 6.381207e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 312 341 + CG_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 7.677784e-06 ; 0.374774 -7.677784e-06 0.000000e+00 2.338898e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 342 + CG_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 8.114266e-06 ; 0.376505 -8.114266e-06 0.000000e+00 3.973207e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 343 + CG_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 5.781449e-06 ; 0.366019 -5.781449e-06 0.000000e+00 5.331557e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 344 + CG_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 6.888928e-06 ; 0.371403 -6.888928e-06 0.000000e+00 7.753050e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 345 + CG_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 4.930025e-06 ; 0.361191 -4.930025e-06 0.000000e+00 8.975262e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 346 + CG_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 3.742578e-06 ; 0.352991 -3.742578e-06 0.000000e+00 9.529075e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 347 + CG_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 9.927556e-06 ; 0.382887 -9.927556e-06 0.000000e+00 8.794012e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 312 348 + CG_GB_1_Protein_42 C_GB_1_Protein_45 1 0.000000e+00 7.010559e-06 ; 0.371946 -7.010559e-06 0.000000e+00 1.040460e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 349 + CG_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.306166e-06 ; 0.339032 -2.306166e-06 0.000000e+00 1.386147e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 312 350 + CG_GB_1_Protein_42 CA_GB_1_Protein_46 1 0.000000e+00 3.477276e-05 ; 0.425047 -3.477276e-05 0.000000e+00 9.356575e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 352 + CG_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 1.782575e-05 ; 0.402026 -1.782575e-05 0.000000e+00 1.502392e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 312 353 + CG_GB_1_Protein_42 CG_GB_1_Protein_46 1 0.000000e+00 7.730959e-06 ; 0.374990 -7.730959e-06 0.000000e+00 2.494867e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 354 + CG_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 1.932033e-06 ; 0.334068 -1.932033e-06 0.000000e+00 1.884895e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 312 355 + CG_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 1.923071e-06 ; 0.333938 -1.923071e-06 0.000000e+00 1.806945e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 312 356 + CG_GB_1_Protein_42 CB_GB_1_Protein_48 1 0.000000e+00 1.187451e-05 ; 0.388643 -1.187451e-05 0.000000e+00 5.798575e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 312 369 CG_GB_1_Protein_42 CA_GB_1_Protein_54 1 8.922687e-03 2.060983e-04 ; 0.533658 9.657325e-02 1.078614e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 414 - CG_GB_1_Protein_42 C_GB_1_Protein_54 1 0.000000e+00 7.795662e-06 ; 0.375250 -7.795662e-06 7.759500e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 418 CG_GB_1_Protein_42 N_GB_1_Protein_55 1 3.096107e-03 1.633964e-05 ; 0.417258 1.466660e-01 5.555415e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 312 420 CG_GB_1_Protein_42 CA_GB_1_Protein_55 1 6.310016e-03 5.546224e-05 ; 0.454284 1.794748e-01 1.625365e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 421 CG_GB_1_Protein_42 CB_GB_1_Protein_55 1 4.650132e-03 2.721767e-05 ; 0.424519 1.986184e-01 3.040846e-01 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 422 @@ -11010,17 +14676,21 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CG_GB_1_Protein_42 CG2_GB_1_Protein_55 1 2.174398e-03 7.898852e-06 ; 0.392077 1.496422e-01 6.123650e-02 0.000000e+00 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 312 424 CG_GB_1_Protein_42 C_GB_1_Protein_55 1 3.287485e-03 1.604909e-05 ; 0.411874 1.683516e-01 1.129490e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 312 425 CG_GB_1_Protein_42 O_GB_1_Protein_55 1 7.796902e-04 7.847958e-07 ; 0.316572 1.936545e-01 2.584955e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 312 426 - CG_GB_1_Protein_42 N_GB_1_Protein_56 1 0.000000e+00 4.151686e-06 ; 0.356056 -4.151686e-06 1.692150e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 312 427 CG_GB_1_Protein_42 CA_GB_1_Protein_56 1 1.133926e-02 2.168085e-04 ; 0.517109 1.482631e-01 5.853463e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 312 428 - CG_GB_1_Protein_42 CG_GB_1_Protein_56 1 0.000000e+00 2.640297e-05 ; 0.415404 -2.640297e-05 1.945000e-06 2.000875e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 312 430 - CG_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 1.762004e-06 ; 0.331513 -1.762004e-06 2.475750e-04 0.000000e+00 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 312 435 CD_GB_1_Protein_42 C_GB_1_Protein_42 1 0.000000e+00 1.602571e-06 ; 0.328903 -1.602571e-06 9.183642e-01 7.244181e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 316 CD_GB_1_Protein_42 O_GB_1_Protein_42 1 0.000000e+00 2.188346e-06 ; 0.337554 -2.188346e-06 5.824145e-02 1.132207e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 313 317 CD_GB_1_Protein_42 N_GB_1_Protein_43 1 0.000000e+00 6.909700e-07 ; 0.306635 -6.909700e-07 2.505218e-01 1.016164e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 313 318 CD_GB_1_Protein_42 CA_GB_1_Protein_43 1 0.000000e+00 6.463636e-06 ; 0.369436 -6.463636e-06 2.026927e-01 6.528415e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 319 CD_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 1.062301e-05 ; 0.385053 -1.062301e-05 1.571403e-02 6.439392e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 313 320 - CD_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 3.368013e-06 ; 0.349903 -3.368013e-06 2.085400e-04 2.032472e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 321 + CD_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 3.102431e-06 ; 0.347516 -3.102431e-06 2.085400e-04 2.032472e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 321 CD_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 1.953286e-06 ; 0.334372 -1.953286e-06 1.235742e-03 1.389568e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 322 + CD_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 3.336658e-06 ; 0.349630 -3.336658e-06 0.000000e+00 4.064782e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 323 + CD_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 1.297944e-06 ; 0.323175 -1.297944e-06 0.000000e+00 1.017666e-02 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 313 324 + CD_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 1.228987e-06 ; 0.321708 -1.228987e-06 0.000000e+00 5.759675e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 325 + CD_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 1.700034e-06 ; 0.330525 -1.700034e-06 0.000000e+00 6.128027e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 326 + CD_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 3.237709e-06 ; 0.348754 -3.237709e-06 0.000000e+00 3.033017e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 327 + CD_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 2.450927e-06 ; 0.340757 -2.450927e-06 0.000000e+00 5.650215e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 328 + CD_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 3.173449e-06 ; 0.348172 -3.173449e-06 0.000000e+00 2.507795e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 329 CD_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 1.417672e-06 ; 0.325560 -1.417672e-06 4.881305e-02 5.947272e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 330 CD_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 3.954816e-07 ; 0.292703 -3.954816e-07 6.374584e-02 2.106495e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 313 331 CD_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 1.510321e-06 ; 0.327282 -1.510321e-06 1.383660e-03 1.399072e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 313 332 @@ -11028,12 +14698,30 @@ OD2_GB_1_Protein_40 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CD_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 4.100762e-05 ; 0.430929 -4.100762e-05 3.400279e-02 2.491827e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 334 CD_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 2.941361e-06 ; 0.345976 -2.941361e-06 4.081119e-02 1.461256e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 313 335 CD_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 6.546307e-06 ; 0.369828 -6.546307e-06 8.117947e-02 2.961909e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 313 336 + CD_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 2.832684e-06 ; 0.344892 -2.832684e-06 0.000000e+00 9.148800e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 337 + CD_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 4.739340e-07 ; 0.297151 -4.739340e-07 0.000000e+00 5.262045e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 313 338 + CD_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 1.588909e-05 ; 0.398191 -1.588909e-05 0.000000e+00 2.434670e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 340 + CD_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 9.479578e-06 ; 0.381416 -9.479578e-06 0.000000e+00 4.849970e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 313 341 + CD_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 3.113688e-06 ; 0.347621 -3.113688e-06 0.000000e+00 2.101315e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 342 + CD_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 3.217066e-06 ; 0.348569 -3.217066e-06 0.000000e+00 2.853292e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 343 + CD_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 1.165947e-06 ; 0.320300 -1.165947e-06 0.000000e+00 4.907400e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 344 + CD_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 7.118713e-06 ; 0.372420 -7.118713e-06 0.000000e+00 5.528157e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 345 + CD_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 1.639364e-06 ; 0.329526 -1.639364e-06 0.000000e+00 7.343435e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 346 + CD_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 1.716493e-06 ; 0.330791 -1.716493e-06 0.000000e+00 6.107320e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 347 + CD_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 1.622961e-06 ; 0.329250 -1.622961e-06 0.000000e+00 8.356232e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 313 348 + CD_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 8.872266e-07 ; 0.313090 -8.872266e-07 0.000000e+00 8.015775e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 313 350 + CD_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 7.090588e-06 ; 0.372298 -7.090588e-06 0.000000e+00 1.146620e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 313 353 + CD_GB_1_Protein_42 CG_GB_1_Protein_46 1 0.000000e+00 3.085415e-06 ; 0.347357 -3.085415e-06 0.000000e+00 1.932667e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 354 + CD_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 7.631180e-07 ; 0.309183 -7.631180e-07 0.000000e+00 1.342857e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 313 355 + CD_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 7.763065e-07 ; 0.309625 -7.763065e-07 0.000000e+00 1.562517e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 313 356 + CD_GB_1_Protein_42 CA_GB_1_Protein_48 1 0.000000e+00 1.308821e-05 ; 0.391808 -1.308821e-05 0.000000e+00 4.675175e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 368 + CD_GB_1_Protein_42 CB_GB_1_Protein_48 1 0.000000e+00 5.250533e-06 ; 0.363092 -5.250533e-06 0.000000e+00 1.074122e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 313 369 + CD_GB_1_Protein_42 NZ_GB_1_Protein_50 1 0.000000e+00 2.702512e-06 ; 0.343543 -2.702512e-06 0.000000e+00 6.247300e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 313 385 + CD_GB_1_Protein_42 CE2_GB_1_Protein_52 1 0.000000e+00 2.663344e-06 ; 0.343125 -2.663344e-06 0.000000e+00 5.542950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 402 CD_GB_1_Protein_42 CA_GB_1_Protein_55 1 4.806594e-03 6.049032e-05 ; 0.482290 9.548364e-02 1.040835e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 421 CD_GB_1_Protein_42 CB_GB_1_Protein_55 1 4.746923e-03 3.691389e-05 ; 0.445105 1.526071e-01 6.747497e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 313 422 CD_GB_1_Protein_42 CG2_GB_1_Protein_55 1 1.951715e-03 9.439956e-06 ; 0.411237 1.008795e-01 1.241826e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 313 424 CD_GB_1_Protein_42 O_GB_1_Protein_55 1 8.777650e-04 1.564837e-06 ; 0.348216 1.230914e-01 2.568654e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 313 426 - CD_GB_1_Protein_42 C_GB_1_Protein_56 1 0.000000e+00 2.717626e-06 ; 0.343702 -2.717626e-06 3.217325e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 313 434 - CD_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 7.079740e-07 ; 0.307257 -7.079740e-07 2.938100e-04 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 313 435 OE1_GB_1_Protein_42 OE1_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 314 OE1_GB_1_Protein_42 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 315 OE1_GB_1_Protein_42 C_GB_1_Protein_42 1 0.000000e+00 7.447707e-07 ; 0.308557 -7.447707e-07 9.768604e-02 4.085013e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 316 @@ -11041,35 +14729,53 @@ OE1_GB_1_Protein_42 O_GB_1_Protein_42 1 0.000000e+00 2.992387e-06 ; 0.3464 OE1_GB_1_Protein_42 N_GB_1_Protein_43 1 0.000000e+00 1.504510e-07 ; 0.270053 -1.504510e-07 8.353576e-02 1.553405e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 314 318 OE1_GB_1_Protein_42 CA_GB_1_Protein_43 1 0.000000e+00 2.199809e-06 ; 0.337701 -2.199809e-06 6.524421e-02 9.645975e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 314 319 OE1_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 6.956014e-06 ; 0.371704 -6.956014e-06 1.595000e-02 3.044025e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 314 320 -OE1_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 7.345249e-07 ; 0.308201 -7.345249e-07 4.560525e-04 9.636125e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 321 +OE1_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 7.342277e-07 ; 0.308190 -7.342277e-07 4.560525e-04 9.636125e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 321 OE1_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 4.611799e-07 ; 0.296476 -4.611799e-07 1.494635e-03 5.395852e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 322 +OE1_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 7.791545e-07 ; 0.309720 -7.791545e-07 0.000000e+00 1.614480e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 323 +OE1_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 3.491877e-07 ; 0.289682 -3.491877e-07 0.000000e+00 4.950005e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 314 324 +OE1_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 8.444274e-07 ; 0.311803 -8.444274e-07 0.000000e+00 3.417160e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 325 +OE1_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 8.480257e-07 ; 0.311913 -8.480257e-07 0.000000e+00 3.561367e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 326 +OE1_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 8.272188e-07 ; 0.311268 -8.272188e-07 0.000000e+00 2.804240e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 327 +OE1_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 8.546413e-07 ; 0.312115 -8.546413e-07 0.000000e+00 3.842557e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 328 +OE1_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 8.172620e-07 ; 0.310954 -8.172620e-07 0.000000e+00 2.501170e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 329 OE1_GB_1_Protein_42 C_GB_1_Protein_43 1 5.064170e-04 9.049795e-07 ; 0.348355 7.084639e-02 2.153289e-02 2.119967e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 330 OE1_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 1.598917e-06 ; 0.328841 -1.598917e-06 1.131876e-01 4.397756e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 331 OE1_GB_1_Protein_42 CA_GB_1_Protein_44 1 0.000000e+00 1.158689e-06 ; 0.320133 -1.158689e-06 3.118975e-03 5.347215e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 314 333 OE1_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 6.123227e-05 ; 0.445569 -6.123227e-05 1.212925e-02 1.167045e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 314 334 OE1_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 1.322995e-06 ; 0.323690 -1.322995e-06 2.423245e-02 9.341140e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 314 335 OE1_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 1.458162e-05 ; 0.395352 -1.458162e-05 2.931917e-02 1.526970e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 314 336 -OE1_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 338 -OE1_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 350 -OE1_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 355 -OE1_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 356 -OE1_GB_1_Protein_42 O_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 358 -OE1_GB_1_Protein_42 OD1_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 363 +OE1_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 5.666238e-06 ; 0.365405 -5.666238e-06 0.000000e+00 1.575211e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 338 +OE1_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 3.927688e-06 ; 0.354414 -3.927688e-06 0.000000e+00 1.667850e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 314 340 +OE1_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 1.951106e-06 ; 0.334341 -1.951106e-06 0.000000e+00 2.062162e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 314 341 +OE1_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 7.876747e-07 ; 0.310000 -7.876747e-07 0.000000e+00 1.780485e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 342 +OE1_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 7.847971e-07 ; 0.309906 -7.847971e-07 0.000000e+00 1.722592e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 343 +OE1_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 8.337978e-07 ; 0.311474 -8.337978e-07 0.000000e+00 3.024383e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 344 +OE1_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 8.539611e-07 ; 0.312095 -8.539611e-07 0.000000e+00 3.812652e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 345 +OE1_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 8.493500e-07 ; 0.311954 -8.493500e-07 0.000000e+00 3.615957e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 346 +OE1_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 8.410679e-07 ; 0.311699 -8.410679e-07 0.000000e+00 3.287800e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 347 +OE1_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 1.527129e-06 ; 0.327584 -1.527129e-06 0.000000e+00 6.495740e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 314 348 +OE1_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.816621e-06 ; 0.344729 -2.816621e-06 0.000000e+00 1.564097e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 350 +OE1_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 1.723796e-06 ; 0.330908 -1.723796e-06 0.000000e+00 7.064600e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 314 353 +OE1_GB_1_Protein_42 CG_GB_1_Protein_46 1 0.000000e+00 7.568951e-07 ; 0.308972 -7.568951e-07 0.000000e+00 1.250217e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 354 +OE1_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 2.492732e-06 ; 0.341237 -2.492732e-06 0.000000e+00 6.287015e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 355 +OE1_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 2.172959e-06 ; 0.337355 -2.172959e-06 0.000000e+00 6.960672e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 356 +OE1_GB_1_Protein_42 O_GB_1_Protein_46 1 0.000000e+00 2.513765e-06 ; 0.341476 -2.513765e-06 0.000000e+00 5.995050e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 358 +OE1_GB_1_Protein_42 OD1_GB_1_Protein_47 1 0.000000e+00 2.109442e-06 ; 0.336522 -2.109442e-06 0.000000e+00 8.025675e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 363 OE1_GB_1_Protein_42 OD2_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 364 OE1_GB_1_Protein_42 O_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 366 +OE1_GB_1_Protein_42 CB_GB_1_Protein_48 1 0.000000e+00 1.260327e-06 ; 0.322384 -1.260327e-06 0.000000e+00 5.998825e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 314 369 OE1_GB_1_Protein_42 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 371 OE1_GB_1_Protein_42 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 378 +OE1_GB_1_Protein_42 NZ_GB_1_Protein_50 1 0.000000e+00 6.775797e-07 ; 0.306135 -6.775797e-07 0.000000e+00 5.045100e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 314 385 OE1_GB_1_Protein_42 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 387 OE1_GB_1_Protein_42 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 394 OE1_GB_1_Protein_42 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 405 -OE1_GB_1_Protein_42 O_GB_1_Protein_53 1 0.000000e+00 4.117045e-06 ; 0.355808 -4.117045e-06 2.180000e-06 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 412 +OE1_GB_1_Protein_42 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 412 OE1_GB_1_Protein_42 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 314 419 OE1_GB_1_Protein_42 CB_GB_1_Protein_55 1 1.536920e-03 5.206416e-06 ; 0.387538 1.134237e-01 1.872068e-02 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 314 422 -OE1_GB_1_Protein_42 OG1_GB_1_Protein_55 1 0.000000e+00 3.018483e-07 ; 0.286186 -3.018483e-07 3.744300e-04 0.000000e+00 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 314 423 OE1_GB_1_Protein_42 O_GB_1_Protein_55 1 3.717064e-04 2.425922e-07 ; 0.294519 1.423847e-01 4.829215e-02 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 314 426 -OE1_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 432 +OE1_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 2.035024e-06 ; 0.335517 -2.035024e-06 0.000000e+00 5.998750e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 432 OE1_GB_1_Protein_42 OE2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 314 433 -OE1_GB_1_Protein_42 C_GB_1_Protein_56 1 0.000000e+00 8.739527e-07 ; 0.312697 -8.739527e-07 4.365500e-05 0.000000e+00 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 314 434 OE1_GB_1_Protein_42 O1_GB_1_Protein_56 1 6.698618e-04 1.592424e-06 ; 0.365325 7.044525e-02 4.587437e-03 2.079850e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 435 OE1_GB_1_Protein_42 O2_GB_1_Protein_56 1 8.300645e-04 2.384982e-06 ; 0.377047 7.222351e-02 4.862285e-03 0.000000e+00 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 314 436 OE2_GB_1_Protein_42 OE2_GB_1_Protein_42 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 315 @@ -11080,30 +14786,51 @@ OE2_GB_1_Protein_42 CA_GB_1_Protein_43 1 0.000000e+00 1.314329e-06 ; 0.3235 OE2_GB_1_Protein_42 CB_GB_1_Protein_43 1 0.000000e+00 5.691581e-06 ; 0.365541 -5.691581e-06 2.053463e-02 2.925912e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 315 320 OE2_GB_1_Protein_42 CG_GB_1_Protein_43 1 0.000000e+00 6.860750e-07 ; 0.306453 -6.860750e-07 6.235575e-04 7.551925e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 321 OE2_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 2.970335e-07 ; 0.285803 -2.970335e-07 2.135600e-03 5.866842e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 322 +OE2_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 7.783808e-07 ; 0.309694 -7.783808e-07 0.000000e+00 1.600195e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 323 +OE2_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 4.068303e-07 ; 0.293394 -4.068303e-07 0.000000e+00 5.478687e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 315 324 +OE2_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 8.421133e-07 ; 0.311732 -8.421133e-07 0.000000e+00 3.327520e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 325 +OE2_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 8.462278e-07 ; 0.311858 -8.462278e-07 0.000000e+00 3.488567e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 326 +OE2_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 8.075085e-07 ; 0.310643 -8.075085e-07 0.000000e+00 2.236067e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 327 +OE2_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 8.479019e-07 ; 0.311910 -8.479019e-07 0.000000e+00 3.556305e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 328 +OE2_GB_1_Protein_42 CH2_GB_1_Protein_43 1 0.000000e+00 7.759852e-07 ; 0.309614 -7.759852e-07 0.000000e+00 1.556760e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 329 OE2_GB_1_Protein_42 C_GB_1_Protein_43 1 5.692379e-04 1.011061e-06 ; 0.348001 8.012173e-02 2.893803e-02 2.103232e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 330 OE2_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 5.450839e-07 ; 0.300634 -5.450839e-07 1.224997e-01 4.270768e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 315 331 OE2_GB_1_Protein_42 CA_GB_1_Protein_44 1 0.000000e+00 2.044930e-06 ; 0.335652 -2.044930e-06 2.541517e-03 5.027900e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 315 333 OE2_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 1.203542e-06 ; 0.321148 -1.203542e-06 1.212386e-02 1.095390e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 315 334 OE2_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 5.117123e-07 ; 0.299056 -5.117123e-07 2.178020e-02 6.319352e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 315 335 OE2_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 3.815049e-06 ; 0.353556 -3.815049e-06 3.435778e-02 1.508571e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 315 336 -OE2_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 338 -OE2_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 350 -OE2_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 355 -OE2_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 356 +OE2_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 7.172619e-07 ; 0.307591 -7.172619e-07 0.000000e+00 7.929825e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 337 +OE2_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 8.020401e-06 ; 0.376140 -8.020401e-06 0.000000e+00 1.337157e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 315 338 +OE2_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 3.976055e-06 ; 0.354776 -3.976055e-06 0.000000e+00 1.862935e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 315 340 +OE2_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 2.026027e-06 ; 0.335393 -2.026027e-06 0.000000e+00 2.935382e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 315 341 +OE2_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 7.981720e-07 ; 0.310343 -7.981720e-07 0.000000e+00 2.008662e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 342 +OE2_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 8.426302e-07 ; 0.311748 -8.426302e-07 0.000000e+00 3.347340e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 343 +OE2_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 8.582984e-07 ; 0.312227 -8.582984e-07 0.000000e+00 4.007422e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 344 +OE2_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 1.052493e-06 ; 0.317579 -1.052493e-06 0.000000e+00 4.822705e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 345 +OE2_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 2.032496e-06 ; 0.335482 -2.032496e-06 0.000000e+00 5.677945e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 346 +OE2_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 1.566096e-06 ; 0.328273 -1.566096e-06 0.000000e+00 5.449032e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 347 +OE2_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 1.171533e-06 ; 0.320427 -1.171533e-06 0.000000e+00 7.012807e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 315 348 +OE2_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 2.753021e-06 ; 0.344073 -2.753021e-06 0.000000e+00 1.278805e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 315 350 +OE2_GB_1_Protein_42 CB_GB_1_Protein_46 1 0.000000e+00 1.700173e-06 ; 0.330528 -1.700173e-06 0.000000e+00 6.320325e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 315 353 +OE2_GB_1_Protein_42 CG_GB_1_Protein_46 1 0.000000e+00 7.625236e-07 ; 0.309163 -7.625236e-07 0.000000e+00 1.333720e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 315 354 +OE2_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 2.478549e-06 ; 0.341075 -2.478549e-06 0.000000e+00 3.400275e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 315 355 +OE2_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 2.333378e-06 ; 0.339364 -2.333378e-06 0.000000e+00 5.589693e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 315 356 OE2_GB_1_Protein_42 O_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 358 -OE2_GB_1_Protein_42 OD1_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 363 -OE2_GB_1_Protein_42 OD2_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 364 +OE2_GB_1_Protein_42 OD1_GB_1_Protein_47 1 0.000000e+00 2.203372e-06 ; 0.337746 -2.203372e-06 0.000000e+00 1.158903e-03 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 315 363 +OE2_GB_1_Protein_42 OD2_GB_1_Protein_47 1 0.000000e+00 2.143623e-06 ; 0.336973 -2.143623e-06 0.000000e+00 9.173775e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 315 364 OE2_GB_1_Protein_42 O_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 366 +OE2_GB_1_Protein_42 CA_GB_1_Protein_48 1 0.000000e+00 3.502406e-06 ; 0.351046 -3.502406e-06 0.000000e+00 6.305900e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 315 368 +OE2_GB_1_Protein_42 CB_GB_1_Protein_48 1 0.000000e+00 1.260412e-06 ; 0.322386 -1.260412e-06 0.000000e+00 6.002075e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 315 369 OE2_GB_1_Protein_42 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 371 OE2_GB_1_Protein_42 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 378 OE2_GB_1_Protein_42 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 387 OE2_GB_1_Protein_42 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 394 OE2_GB_1_Protein_42 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 405 -OE2_GB_1_Protein_42 O_GB_1_Protein_53 1 0.000000e+00 4.228862e-06 ; 0.356603 -4.228862e-06 1.530000e-06 0.000000e+00 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 315 412 +OE2_GB_1_Protein_42 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 412 OE2_GB_1_Protein_42 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 315 419 OE2_GB_1_Protein_42 CB_GB_1_Protein_55 1 1.749906e-03 6.800992e-06 ; 0.396515 1.125634e-01 1.820106e-02 0.000000e+00 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 315 422 OE2_GB_1_Protein_42 O_GB_1_Protein_55 1 5.534027e-04 5.471400e-07 ; 0.315628 1.399343e-01 4.457121e-02 2.000950e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 315 426 -OE2_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 432 +OE2_GB_1_Protein_42 OE1_GB_1_Protein_56 1 0.000000e+00 1.970301e-06 ; 0.334614 -1.970301e-06 0.000000e+00 4.657050e-04 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 315 432 OE2_GB_1_Protein_42 OE2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 433 OE2_GB_1_Protein_42 O1_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 435 OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 315 436 @@ -11112,16 +14839,29 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 1.938257e-05 ; 0.404841 -1.938257e-05 9.442864e-02 3.393142e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 323 C_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 3.515798e-06 ; 0.351158 -3.515798e-06 1.747054e-01 1.214725e-01 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 316 324 C_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 1.472487e-06 ; 0.326591 -1.472487e-06 1.877420e-03 5.443190e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 325 - C_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 4.121634e-06 ; 0.355841 -4.121634e-06 4.761500e-05 1.686890e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 326 + C_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 3.356923e-06 ; 0.349807 -3.356923e-06 4.761500e-05 1.686890e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 326 + C_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 2.869938e-06 ; 0.345268 -2.869938e-06 0.000000e+00 1.021507e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 327 + C_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 1.326016e-06 ; 0.323752 -1.326016e-06 0.000000e+00 1.103739e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 328 C_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 2.948964e-06 ; 0.346050 -2.948964e-06 9.980431e-01 8.889646e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 316 331 C_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 6.782576e-06 ; 0.370922 -6.782576e-06 9.995747e-01 9.534161e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 316 332 C_GB_1_Protein_42 CA_GB_1_Protein_44 1 0.000000e+00 2.742463e-05 ; 0.416721 -2.742463e-05 9.093170e-01 7.830711e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 316 333 C_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 2.711764e-05 ; 0.416330 -2.711764e-05 3.480021e-01 2.772263e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 316 334 C_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 2.905955e-06 ; 0.345627 -2.905955e-06 2.708717e-02 4.642086e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 316 335 C_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 1.266296e-05 ; 0.390731 -1.266296e-05 1.009576e-01 1.419962e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 316 336 + C_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 1.622738e-06 ; 0.329246 -1.622738e-06 0.000000e+00 2.334894e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 337 + C_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 6.625255e-07 ; 0.305563 -6.625255e-07 0.000000e+00 2.450310e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 316 338 + C_GB_1_Protein_42 N_GB_1_Protein_45 1 0.000000e+00 1.856649e-06 ; 0.332962 -1.856649e-06 0.000000e+00 2.705105e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 316 339 + C_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 1.656819e-05 ; 0.399582 -1.656819e-05 0.000000e+00 3.632435e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 316 340 + C_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 7.728612e-06 ; 0.374980 -7.728612e-06 0.000000e+00 2.487767e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 316 341 + C_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 2.967562e-06 ; 0.346232 -2.967562e-06 0.000000e+00 1.363642e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 343 + C_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 2.893562e-06 ; 0.345504 -2.893562e-06 0.000000e+00 1.095472e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 344 + C_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 3.343797e-06 ; 0.349693 -3.343797e-06 0.000000e+00 4.151565e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 345 + C_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 3.276085e-06 ; 0.349097 -3.276085e-06 0.000000e+00 3.397765e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 346 + C_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 3.230644e-06 ; 0.348691 -3.230644e-06 0.000000e+00 2.970267e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 347 + C_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 1.308404e-06 ; 0.323391 -1.308404e-06 0.000000e+00 1.403582e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 316 348 + C_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 8.526713e-07 ; 0.312055 -8.526713e-07 0.000000e+00 5.812975e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 316 350 C_GB_1_Protein_42 C_GB_1_Protein_53 1 3.756264e-03 2.538525e-05 ; 0.434815 1.389539e-01 4.316409e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 316 411 C_GB_1_Protein_42 O_GB_1_Protein_53 1 2.439724e-03 6.708116e-06 ; 0.374291 2.218304e-01 6.499068e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 316 412 - C_GB_1_Protein_42 N_GB_1_Protein_54 1 0.000000e+00 1.681072e-06 ; 0.330217 -1.681072e-06 1.894925e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 316 413 C_GB_1_Protein_42 CA_GB_1_Protein_54 1 3.173609e-03 1.071467e-05 ; 0.387321 2.350000e-01 1.000000e+00 2.000900e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 316 414 C_GB_1_Protein_42 CB_GB_1_Protein_54 1 6.447089e-03 4.423042e-05 ; 0.435906 2.349342e-01 9.978502e-01 2.000425e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 316 415 C_GB_1_Protein_42 CG1_GB_1_Protein_54 1 2.736627e-03 8.295069e-06 ; 0.380424 2.257102e-01 7.378809e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 316 416 @@ -11140,7 +14880,10 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_42 CD1_GB_1_Protein_43 1 0.000000e+00 1.324087e-05 ; 0.392187 -1.324087e-05 4.457755e-01 3.015944e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 322 O_GB_1_Protein_42 CD2_GB_1_Protein_43 1 0.000000e+00 1.274760e-06 ; 0.322690 -1.274760e-06 1.640297e-03 9.165056e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 323 O_GB_1_Protein_42 NE1_GB_1_Protein_43 1 0.000000e+00 5.510914e-07 ; 0.300909 -5.510914e-07 1.909517e-03 4.138765e-02 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 317 324 - O_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 7.493907e-07 ; 0.308716 -7.493907e-07 1.079850e-04 2.330837e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 325 + O_GB_1_Protein_42 CE2_GB_1_Protein_43 1 0.000000e+00 5.940970e-07 ; 0.302799 -5.940970e-07 1.079850e-04 2.330837e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 325 + O_GB_1_Protein_42 CE3_GB_1_Protein_43 1 0.000000e+00 1.995391e-06 ; 0.334967 -1.995391e-06 0.000000e+00 8.209124e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 326 + O_GB_1_Protein_42 CZ2_GB_1_Protein_43 1 0.000000e+00 8.494698e-07 ; 0.311958 -8.494698e-07 0.000000e+00 5.642475e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 327 + O_GB_1_Protein_42 CZ3_GB_1_Protein_43 1 0.000000e+00 4.917980e-07 ; 0.298068 -4.917980e-07 0.000000e+00 1.009824e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 328 O_GB_1_Protein_42 C_GB_1_Protein_43 1 0.000000e+00 2.193687e-06 ; 0.337622 -2.193687e-06 9.999856e-01 9.805116e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 330 O_GB_1_Protein_42 O_GB_1_Protein_43 1 0.000000e+00 2.306616e-05 ; 0.410754 -2.306616e-05 9.984579e-01 8.663424e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 317 331 O_GB_1_Protein_42 N_GB_1_Protein_44 1 0.000000e+00 2.255111e-06 ; 0.338400 -2.255111e-06 9.211222e-01 6.200990e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 317 332 @@ -11148,10 +14891,21 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_42 CB_GB_1_Protein_44 1 0.000000e+00 1.537641e-05 ; 0.397104 -1.537641e-05 2.871248e-01 2.674069e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 317 334 O_GB_1_Protein_42 OG1_GB_1_Protein_44 1 0.000000e+00 1.871999e-06 ; 0.333190 -1.871999e-06 4.437423e-02 7.653278e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 317 335 O_GB_1_Protein_42 CG2_GB_1_Protein_44 1 0.000000e+00 1.638359e-05 ; 0.399209 -1.638359e-05 6.205567e-02 1.762294e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 317 336 - O_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 1.458904e-05 ; 0.395369 -1.458904e-05 1.964375e-04 5.578112e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 317 338 - O_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 350 - O_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 355 - O_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 356 + O_GB_1_Protein_42 C_GB_1_Protein_44 1 0.000000e+00 5.487277e-07 ; 0.300801 -5.487277e-07 0.000000e+00 1.266639e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 337 + O_GB_1_Protein_42 O_GB_1_Protein_44 1 0.000000e+00 1.425910e-05 ; 0.394616 -1.425910e-05 1.964375e-04 5.578112e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 317 338 + O_GB_1_Protein_42 N_GB_1_Protein_45 1 0.000000e+00 5.968722e-07 ; 0.302917 -5.968722e-07 0.000000e+00 2.979525e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 317 339 + O_GB_1_Protein_42 CA_GB_1_Protein_45 1 0.000000e+00 2.852950e-06 ; 0.345097 -2.852950e-06 0.000000e+00 5.320582e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 317 340 + O_GB_1_Protein_42 CB_GB_1_Protein_45 1 0.000000e+00 2.596101e-06 ; 0.342395 -2.596101e-06 0.000000e+00 4.189552e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 317 341 + O_GB_1_Protein_42 CG_GB_1_Protein_45 1 0.000000e+00 9.101981e-07 ; 0.313758 -9.101981e-07 0.000000e+00 9.924600e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 342 + O_GB_1_Protein_42 CD1_GB_1_Protein_45 1 0.000000e+00 1.024275e-06 ; 0.316860 -1.024275e-06 0.000000e+00 2.866797e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 343 + O_GB_1_Protein_42 CD2_GB_1_Protein_45 1 0.000000e+00 9.974806e-07 ; 0.316161 -9.974806e-07 0.000000e+00 2.234560e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 344 + O_GB_1_Protein_42 CE1_GB_1_Protein_45 1 0.000000e+00 8.729779e-07 ; 0.312668 -8.729779e-07 0.000000e+00 5.280377e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 345 + O_GB_1_Protein_42 CE2_GB_1_Protein_45 1 0.000000e+00 1.067993e-06 ; 0.317966 -1.067993e-06 0.000000e+00 4.304757e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 346 + O_GB_1_Protein_42 CZ_GB_1_Protein_45 1 0.000000e+00 9.408086e-07 ; 0.314624 -9.408086e-07 0.000000e+00 5.096615e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 347 + O_GB_1_Protein_42 OH_GB_1_Protein_45 1 0.000000e+00 4.562851e-07 ; 0.296212 -4.562851e-07 0.000000e+00 3.265912e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 317 348 + O_GB_1_Protein_42 O_GB_1_Protein_45 1 0.000000e+00 5.180022e-06 ; 0.362683 -5.180022e-06 0.000000e+00 5.243057e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 317 350 + O_GB_1_Protein_42 OD1_GB_1_Protein_46 1 0.000000e+00 2.819673e-06 ; 0.344760 -2.819673e-06 0.000000e+00 1.579287e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 317 355 + O_GB_1_Protein_42 OD2_GB_1_Protein_46 1 0.000000e+00 2.522022e-06 ; 0.341569 -2.522022e-06 0.000000e+00 6.153850e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 317 356 O_GB_1_Protein_42 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 358 O_GB_1_Protein_42 OD1_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 363 O_GB_1_Protein_42 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 364 @@ -11162,7 +14916,6 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_42 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 394 O_GB_1_Protein_42 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 405 O_GB_1_Protein_42 CA_GB_1_Protein_53 1 2.621297e-03 2.325859e-05 ; 0.455000 7.385654e-02 5.129167e-03 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 317 407 - O_GB_1_Protein_42 CG2_GB_1_Protein_53 1 0.000000e+00 1.779224e-06 ; 0.331782 -1.779224e-06 1.120375e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 317 410 O_GB_1_Protein_42 C_GB_1_Protein_53 1 2.347756e-03 6.084790e-06 ; 0.370623 2.264646e-01 7.563219e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 317 411 O_GB_1_Protein_42 O_GB_1_Protein_53 1 5.272387e-04 2.957241e-07 ; 0.287175 2.350000e-01 9.999991e-01 1.999050e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 317 412 O_GB_1_Protein_42 N_GB_1_Protein_54 1 2.150264e-03 5.555603e-06 ; 0.370430 2.080619e-01 4.141829e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 317 413 @@ -11188,21 +14941,26 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_43 NE1_GB_1_Protein_43 1 0.000000e+00 1.873635e-06 ; 0.333214 -1.873635e-06 6.630824e-01 3.871161e-01 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 318 324 N_GB_1_Protein_43 CE2_GB_1_Protein_43 1 0.000000e+00 1.251699e-05 ; 0.390354 -1.251699e-05 1.202814e-02 2.091140e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 325 N_GB_1_Protein_43 CE3_GB_1_Protein_43 1 0.000000e+00 3.506578e-06 ; 0.351081 -3.506578e-06 4.088140e-03 3.345917e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 326 + N_GB_1_Protein_43 CZ2_GB_1_Protein_43 1 0.000000e+00 1.573469e-06 ; 0.328401 -1.573469e-06 0.000000e+00 6.384625e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 327 + N_GB_1_Protein_43 CZ3_GB_1_Protein_43 1 0.000000e+00 9.816330e-07 ; 0.315740 -9.816330e-07 0.000000e+00 3.040230e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 328 N_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.624553e-05 ; 0.398928 -1.624553e-05 1.000000e+00 9.999845e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 333 N_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 2.012269e-05 ; 0.406107 -2.012269e-05 2.936310e-01 3.233871e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 334 N_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 3.237368e-07 ; 0.287861 -3.237368e-07 2.160677e-03 3.602391e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 318 335 N_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 8.327011e-06 ; 0.377318 -8.327011e-06 5.405490e-02 9.841017e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 318 336 - N_GB_1_Protein_43 C_GB_1_Protein_53 1 0.000000e+00 2.224752e-06 ; 0.338018 -2.224752e-06 1.185000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 411 + N_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 1.048963e-06 ; 0.317490 -1.048963e-06 0.000000e+00 4.932728e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 337 + N_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 3.189633e-07 ; 0.287505 -3.189633e-07 0.000000e+00 2.597344e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 318 338 + N_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.122547e-06 ; 0.319289 -1.122547e-06 0.000000e+00 4.016435e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 318 339 + N_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 8.982660e-06 ; 0.379709 -8.982660e-06 0.000000e+00 1.910200e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 340 + N_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.645849e-06 ; 0.329634 -1.645849e-06 0.000000e+00 9.234375e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 343 + N_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 1.534131e-06 ; 0.327709 -1.534131e-06 0.000000e+00 5.224325e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 344 + N_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.766918e-06 ; 0.331590 -1.766918e-06 0.000000e+00 1.711952e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 345 + N_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.832517e-06 ; 0.332599 -1.832517e-06 0.000000e+00 2.391922e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 346 + N_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.677604e-06 ; 0.330160 -1.677604e-06 0.000000e+00 1.085733e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 347 N_GB_1_Protein_43 O_GB_1_Protein_53 1 2.007760e-03 5.364369e-06 ; 0.372507 1.878646e-01 2.138828e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 318 412 N_GB_1_Protein_43 CA_GB_1_Protein_54 1 5.831017e-03 3.620655e-05 ; 0.428720 2.347694e-01 9.924829e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 414 N_GB_1_Protein_43 CB_GB_1_Protein_54 1 7.711617e-03 6.643630e-05 ; 0.452769 2.237821e-01 6.927668e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 415 N_GB_1_Protein_43 CG1_GB_1_Protein_54 1 3.470801e-03 1.446463e-05 ; 0.401156 2.082055e-01 4.161336e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 318 416 N_GB_1_Protein_43 CG2_GB_1_Protein_54 1 3.623323e-03 1.635126e-05 ; 0.406513 2.007256e-01 3.257908e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 318 417 - N_GB_1_Protein_43 C_GB_1_Protein_54 1 0.000000e+00 2.296787e-06 ; 0.338917 -2.296787e-06 8.207500e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 318 418 - N_GB_1_Protein_43 N_GB_1_Protein_55 1 0.000000e+00 8.798695e-07 ; 0.312873 -8.798695e-07 4.395825e-04 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 318 420 - N_GB_1_Protein_43 CA_GB_1_Protein_55 1 0.000000e+00 1.334568e-05 ; 0.392445 -1.334568e-05 1.307500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 421 - N_GB_1_Protein_43 CB_GB_1_Protein_55 1 0.000000e+00 8.831866e-06 ; 0.379173 -8.831866e-06 1.277600e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 318 422 - N_GB_1_Protein_43 CG2_GB_1_Protein_55 1 0.000000e+00 3.356950e-06 ; 0.349807 -3.356950e-06 8.183250e-05 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 318 424 CA_GB_1_Protein_43 NE1_GB_1_Protein_43 1 0.000000e+00 1.521583e-05 ; 0.396757 -1.521583e-05 9.999948e-01 9.999907e-01 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 319 324 CA_GB_1_Protein_43 CE2_GB_1_Protein_43 1 0.000000e+00 1.568891e-05 ; 0.397771 -1.568891e-05 9.999856e-01 9.999921e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 325 CA_GB_1_Protein_43 CE3_GB_1_Protein_43 1 0.000000e+00 2.806610e-05 ; 0.417524 -2.806610e-05 1.000000e+00 9.999873e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 326 @@ -11217,9 +14975,31 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 4.207520e-05 ; 0.431853 -4.207520e-05 2.533231e-01 4.643132e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 319 339 CA_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 2.495815e-04 ; 0.500919 -2.495815e-04 2.128180e-01 4.591176e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 319 340 CA_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 2.286209e-05 ; 0.410449 -2.286209e-05 1.627380e-03 1.513185e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 319 341 + CA_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 8.071509e-06 ; 0.376339 -8.071509e-06 0.000000e+00 2.509011e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 342 + CA_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.191797e-05 ; 0.388762 -1.191797e-05 0.000000e+00 5.508516e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 343 + CA_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 1.113633e-05 ; 0.386570 -1.113633e-05 0.000000e+00 6.278263e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 344 + CA_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.166038e-05 ; 0.388054 -1.166038e-05 0.000000e+00 5.261382e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 345 + CA_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.176687e-05 ; 0.388349 -1.176687e-05 0.000000e+00 5.803887e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 346 + CA_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 9.521147e-06 ; 0.381555 -9.521147e-06 0.000000e+00 3.365332e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 347 + CA_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 3.410853e-06 ; 0.350272 -3.410853e-06 0.000000e+00 7.774717e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 319 348 + CA_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 8.719596e-06 ; 0.378769 -8.719596e-06 0.000000e+00 3.444057e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 349 + CA_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 3.231794e-06 ; 0.348701 -3.231794e-06 0.000000e+00 4.078968e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 319 350 + CA_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 3.081689e-06 ; 0.347322 -3.081689e-06 0.000000e+00 4.904247e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 319 351 + CA_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 3.979752e-05 ; 0.429854 -3.979752e-05 0.000000e+00 1.833756e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 319 352 + CA_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 2.285436e-05 ; 0.410438 -2.285436e-05 0.000000e+00 1.225099e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 319 353 + CA_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 6.432198e-06 ; 0.369286 -6.432198e-06 0.000000e+00 5.949100e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 354 + CA_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 4.230994e-06 ; 0.356618 -4.230994e-06 0.000000e+00 3.337452e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 319 355 + CA_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 4.357142e-06 ; 0.357492 -4.357142e-06 0.000000e+00 4.453592e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 319 356 + CA_GB_1_Protein_43 C_GB_1_Protein_46 1 0.000000e+00 1.430969e-05 ; 0.394732 -1.430969e-05 0.000000e+00 9.601300e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 357 + CA_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 4.846888e-06 ; 0.360680 -4.846888e-06 0.000000e+00 1.651967e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 319 358 + CA_GB_1_Protein_43 N_GB_1_Protein_47 1 0.000000e+00 7.642586e-06 ; 0.374631 -7.642586e-06 0.000000e+00 4.901125e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 319 359 + CA_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 6.788803e-05 ; 0.449417 -6.788803e-05 0.000000e+00 6.016000e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 319 360 + CA_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 3.409056e-05 ; 0.424345 -3.409056e-05 0.000000e+00 7.934250e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 319 361 + CA_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 1.486675e-05 ; 0.395990 -1.486675e-05 0.000000e+00 1.333092e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 362 + CA_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 3.606267e-06 ; 0.351902 -3.606267e-06 0.000000e+00 7.996625e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 319 363 + CA_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 3.619402e-06 ; 0.352008 -3.619402e-06 0.000000e+00 8.240500e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 319 364 CA_GB_1_Protein_43 CA_GB_1_Protein_52 1 2.147294e-02 6.592890e-04 ; 0.559582 1.748426e-01 1.396769e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 319 396 CA_GB_1_Protein_43 CB_GB_1_Protein_52 1 1.208235e-02 2.472981e-04 ; 0.523012 1.475781e-01 5.723722e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 319 397 - CA_GB_1_Protein_43 CG_GB_1_Protein_52 1 0.000000e+00 1.326476e-05 ; 0.392246 -1.326476e-05 4.036700e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 398 CA_GB_1_Protein_43 CD2_GB_1_Protein_52 1 5.488087e-03 6.712570e-05 ; 0.480004 1.121743e-01 1.797076e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 319 400 CA_GB_1_Protein_43 N_GB_1_Protein_53 1 6.742499e-03 7.465309e-05 ; 0.472104 1.522418e-01 6.667335e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 319 406 CA_GB_1_Protein_43 CA_GB_1_Protein_53 1 1.796668e-02 3.436147e-04 ; 0.517131 2.348573e-01 9.953427e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 319 407 @@ -11240,19 +15020,41 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_43 CH2_GB_1_Protein_43 1 0.000000e+00 7.507156e-06 ; 0.374073 -7.507156e-06 5.435669e-01 5.696338e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 329 CB_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 2.526224e-05 ; 0.413878 -2.526224e-05 9.999966e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 333 CB_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 5.173775e-05 ; 0.439357 -5.173775e-05 9.172962e-01 8.805975e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 334 + CB_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 2.335592e-06 ; 0.339391 -2.335592e-06 0.000000e+00 5.229718e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 320 335 CB_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 9.956235e-06 ; 0.382979 -9.956235e-06 9.295550e-04 1.273346e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 320 336 CB_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 9.257152e-06 ; 0.380662 -9.257152e-06 8.566937e-01 6.674406e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 337 CB_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 7.723639e-06 ; 0.374960 -7.723639e-06 1.407856e-01 3.186417e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 320 338 CB_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 4.505280e-05 ; 0.434320 -4.505280e-05 7.508660e-03 1.274861e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 320 339 CB_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 2.927764e-04 ; 0.507627 -2.927764e-04 1.661636e-02 1.649216e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 340 CB_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 1.463160e-05 ; 0.395465 -1.463160e-05 1.129602e-03 9.526021e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 320 341 + CB_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 4.506504e-06 ; 0.358498 -4.506504e-06 0.000000e+00 2.536158e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 342 + CB_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.412418e-05 ; 0.394303 -1.412418e-05 0.000000e+00 4.088108e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 343 + CB_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 7.748344e-06 ; 0.375060 -7.748344e-06 0.000000e+00 4.873744e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 344 + CB_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.164048e-05 ; 0.387999 -1.164048e-05 0.000000e+00 4.722491e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 345 + CB_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.260502e-05 ; 0.390582 -1.260502e-05 0.000000e+00 5.232616e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 346 + CB_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 6.130651e-06 ; 0.367812 -6.130651e-06 0.000000e+00 3.722566e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 347 + CB_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 3.272004e-06 ; 0.349061 -3.272004e-06 0.000000e+00 1.883600e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 320 348 + CB_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 5.108821e-06 ; 0.362265 -5.108821e-06 0.000000e+00 3.942901e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 349 + CB_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 3.433779e-06 ; 0.350467 -3.433779e-06 0.000000e+00 4.779535e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 320 350 + CB_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.844401e-06 ; 0.332778 -1.844401e-06 0.000000e+00 7.637830e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 320 351 + CB_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 2.712819e-05 ; 0.416343 -2.712819e-05 0.000000e+00 2.658013e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 352 + CB_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 2.525847e-05 ; 0.413873 -2.525847e-05 0.000000e+00 1.408686e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 320 353 + CB_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 4.382723e-06 ; 0.357667 -4.382723e-06 0.000000e+00 1.162256e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 354 + CB_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 1.463424e-06 ; 0.326423 -1.463424e-06 0.000000e+00 8.108242e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 320 355 + CB_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 2.014934e-06 ; 0.335239 -2.014934e-06 0.000000e+00 8.331460e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 320 356 + CB_GB_1_Protein_43 C_GB_1_Protein_46 1 0.000000e+00 7.260097e-06 ; 0.373031 -7.260097e-06 0.000000e+00 1.408612e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 357 + CB_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 2.317195e-06 ; 0.339167 -2.317195e-06 0.000000e+00 1.445712e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 320 358 + CB_GB_1_Protein_43 N_GB_1_Protein_47 1 0.000000e+00 3.797917e-06 ; 0.353424 -3.797917e-06 0.000000e+00 5.904425e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 320 359 + CB_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 3.704601e-05 ; 0.427296 -3.704601e-05 0.000000e+00 1.620847e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 360 + CB_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 1.848076e-05 ; 0.403237 -1.848076e-05 0.000000e+00 2.081922e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 320 361 + CB_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 7.630993e-06 ; 0.374583 -7.630993e-06 0.000000e+00 2.209742e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 362 + CB_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 1.874616e-06 ; 0.333229 -1.874616e-06 0.000000e+00 1.438043e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 320 363 + CB_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 1.934761e-06 ; 0.334107 -1.934761e-06 0.000000e+00 1.909287e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 320 364 + CB_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 1.191345e-05 ; 0.388749 -1.191345e-05 0.000000e+00 5.951275e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 320 369 CB_GB_1_Protein_43 CA_GB_1_Protein_52 1 1.168028e-02 2.476356e-04 ; 0.526090 1.377314e-01 4.147159e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 396 CB_GB_1_Protein_43 CB_GB_1_Protein_52 1 7.705948e-03 9.580834e-05 ; 0.481315 1.549490e-01 7.284899e-02 0.000000e+00 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 320 397 CB_GB_1_Protein_43 CD2_GB_1_Protein_52 1 5.168374e-03 3.900758e-05 ; 0.442893 1.711981e-01 1.239747e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 400 CB_GB_1_Protein_43 CE2_GB_1_Protein_52 1 3.155120e-03 2.620095e-05 ; 0.450005 9.498489e-02 1.023987e-02 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 402 - CB_GB_1_Protein_43 CZ_GB_1_Protein_52 1 0.000000e+00 1.103788e-05 ; 0.386284 -1.103788e-05 1.515000e-06 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 403 - CB_GB_1_Protein_43 C_GB_1_Protein_52 1 0.000000e+00 6.720111e-06 ; 0.370636 -6.720111e-06 2.863550e-04 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 404 - CB_GB_1_Protein_43 N_GB_1_Protein_53 1 0.000000e+00 4.425499e-06 ; 0.357956 -4.425499e-06 9.543250e-05 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 320 406 CB_GB_1_Protein_43 CA_GB_1_Protein_53 1 1.298345e-02 3.038483e-04 ; 0.534824 1.386957e-01 4.280100e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 320 407 CB_GB_1_Protein_43 C_GB_1_Protein_53 1 7.266570e-03 6.762786e-05 ; 0.458634 1.951971e-01 2.718783e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 320 411 CB_GB_1_Protein_43 O_GB_1_Protein_53 1 2.792929e-03 8.655301e-06 ; 0.381830 2.253086e-01 7.282473e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 320 412 @@ -11264,11 +15066,35 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CG_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.256264e-01 6.747338e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 321 331 CG_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 2.680821e-05 ; 0.415932 -2.680821e-05 7.128929e-01 7.747388e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 321 332 CG_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.249820e-04 ; 0.472865 -1.249820e-04 5.632549e-02 3.996334e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 333 - CG_GB_1_Protein_43 CA_GB_1_Protein_52 1 0.000000e+00 1.691485e-05 ; 0.400272 -1.691485e-05 4.700000e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 396 + CG_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 1.085205e-05 ; 0.385738 -1.085205e-05 0.000000e+00 9.298034e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 334 + CG_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 7.005383e-07 ; 0.306987 -7.005383e-07 0.000000e+00 1.430601e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 321 335 + CG_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 3.250701e-06 ; 0.348871 -3.250701e-06 0.000000e+00 1.986055e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 321 336 + CG_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 2.167098e-06 ; 0.337279 -2.167098e-06 0.000000e+00 1.075802e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 337 + CG_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 8.772363e-07 ; 0.312795 -8.772363e-07 0.000000e+00 1.064820e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 321 338 + CG_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 7.342083e-07 ; 0.308190 -7.342083e-07 0.000000e+00 6.902472e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 321 339 + CG_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 7.826382e-06 ; 0.375373 -7.826382e-06 0.000000e+00 1.747670e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 340 + CG_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 3.777161e-06 ; 0.353262 -3.777161e-06 0.000000e+00 1.499819e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 321 341 + CG_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 2.723057e-06 ; 0.343760 -2.723057e-06 0.000000e+00 6.614225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 342 + CG_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.699921e-06 ; 0.330524 -1.699921e-06 0.000000e+00 6.146212e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 343 + CG_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 1.394731e-06 ; 0.325118 -1.394731e-06 0.000000e+00 8.021432e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 344 + CG_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 3.725020e-06 ; 0.352853 -3.725020e-06 0.000000e+00 7.514817e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 345 + CG_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.577059e-06 ; 0.328464 -1.577059e-06 0.000000e+00 1.054820e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 346 + CG_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.294567e-06 ; 0.323105 -1.294567e-06 0.000000e+00 5.151620e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 347 + CG_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.392034e-06 ; 0.325065 -1.392034e-06 0.000000e+00 2.464917e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 321 348 + CG_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 3.184194e-06 ; 0.348270 -3.184194e-06 0.000000e+00 2.588812e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 349 + CG_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 5.802741e-07 ; 0.302206 -5.802741e-07 0.000000e+00 7.319130e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 321 350 + CG_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.612958e-05 ; 0.398690 -1.612958e-05 0.000000e+00 2.805262e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 352 + CG_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 7.999953e-06 ; 0.376060 -7.999953e-06 0.000000e+00 3.458367e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 321 353 + CG_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 3.146953e-06 ; 0.347929 -3.146953e-06 0.000000e+00 2.318680e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 354 + CG_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 7.956484e-07 ; 0.310261 -7.956484e-07 0.000000e+00 1.951270e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 321 355 + CG_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.221840e-07 ; 0.311110 -8.221840e-07 0.000000e+00 2.646657e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 321 356 + CG_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.739590e-07 ; 0.312697 -8.739590e-07 0.000000e+00 7.085425e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 321 358 + CG_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 6.560650e-06 ; 0.369895 -6.560650e-06 0.000000e+00 6.025825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 321 361 + CG_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 2.894662e-06 ; 0.345515 -2.894662e-06 0.000000e+00 1.099042e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 362 + CG_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 6.894026e-07 ; 0.306577 -6.894026e-07 0.000000e+00 5.758100e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 321 363 + CG_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.057713e-07 ; 0.307177 -7.057713e-07 0.000000e+00 6.949275e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 321 364 CG_GB_1_Protein_43 CB_GB_1_Protein_52 1 2.573299e-03 2.288318e-05 ; 0.455167 7.234425e-02 4.881532e-03 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 321 397 - CG_GB_1_Protein_43 CG_GB_1_Protein_52 1 0.000000e+00 4.952036e-06 ; 0.361326 -4.952036e-06 4.325000e-07 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 321 398 CG_GB_1_Protein_43 O_GB_1_Protein_53 1 1.702081e-03 5.246097e-06 ; 0.381484 1.380588e-01 4.191824e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 321 412 - CG_GB_1_Protein_43 N_GB_1_Protein_54 1 0.000000e+00 2.016601e-06 ; 0.335263 -2.016601e-06 3.424750e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 321 413 CG_GB_1_Protein_43 CA_GB_1_Protein_54 1 7.309463e-03 5.696758e-05 ; 0.445270 2.344678e-01 9.827361e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 414 CG_GB_1_Protein_43 CB_GB_1_Protein_54 1 4.037207e-03 1.734189e-05 ; 0.403183 2.349663e-01 9.988972e-01 8.920000e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 321 415 CG_GB_1_Protein_43 CG1_GB_1_Protein_54 1 2.768968e-03 8.492533e-06 ; 0.381171 2.257038e-01 7.377249e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 321 416 @@ -11276,20 +15102,78 @@ OE2_GB_1_Protein_42 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CD1_GB_1_Protein_43 CZ3_GB_1_Protein_43 1 0.000000e+00 3.021914e-06 ; 0.346756 -3.021914e-06 1.000000e+00 9.999820e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 328 CD1_GB_1_Protein_43 CH2_GB_1_Protein_43 1 0.000000e+00 2.980408e-06 ; 0.346356 -2.980408e-06 1.000000e+00 1.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 329 CD1_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.641373e-01 9.665305e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 330 -CD1_GB_1_Protein_43 O_GB_1_Protein_53 1 0.000000e+00 9.177232e-07 ; 0.313973 -9.177232e-07 1.967400e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 322 412 -CD1_GB_1_Protein_43 N_GB_1_Protein_54 1 0.000000e+00 2.888144e-06 ; 0.345450 -2.888144e-06 4.025000e-07 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 322 413 +CD1_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 5.660069e-06 ; 0.365372 -5.660069e-06 0.000000e+00 2.854296e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 322 331 +CD1_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 7.476407e-06 ; 0.373945 -7.476407e-06 0.000000e+00 3.700701e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 322 332 +CD1_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.937023e-05 ; 0.404819 -1.937023e-05 0.000000e+00 2.991507e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 333 +CD1_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 1.418537e-05 ; 0.394445 -1.418537e-05 0.000000e+00 1.298082e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 334 +CD1_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 1.932773e-06 ; 0.334078 -1.932773e-06 0.000000e+00 4.180257e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 322 335 +CD1_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 6.221784e-06 ; 0.368264 -6.221784e-06 0.000000e+00 3.468605e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 322 336 +CD1_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 3.125229e-06 ; 0.347728 -3.125229e-06 0.000000e+00 1.336540e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 337 +CD1_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 3.515222e-06 ; 0.351153 -3.515222e-06 0.000000e+00 1.385112e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 322 338 +CD1_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.898945e-06 ; 0.333587 -1.898945e-06 0.000000e+00 1.830255e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 322 339 +CD1_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 1.312535e-05 ; 0.391901 -1.312535e-05 0.000000e+00 5.045561e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 340 +CD1_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 9.649802e-06 ; 0.381982 -9.649802e-06 0.000000e+00 3.412067e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 322 341 +CD1_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 1.379119e-06 ; 0.324813 -1.379119e-06 0.000000e+00 7.568102e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 342 +CD1_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 4.018468e-06 ; 0.355090 -4.018468e-06 0.000000e+00 1.332074e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 343 +CD1_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 3.114091e-06 ; 0.347625 -3.114091e-06 0.000000e+00 1.525733e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 344 +CD1_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 3.788117e-06 ; 0.353347 -3.788117e-06 0.000000e+00 1.275941e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 345 +CD1_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 4.487684e-06 ; 0.358373 -4.487684e-06 0.000000e+00 1.539469e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 346 +CD1_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 2.728316e-06 ; 0.343815 -2.728316e-06 0.000000e+00 1.081251e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 347 +CD1_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 3.263176e-06 ; 0.348982 -3.263176e-06 0.000000e+00 6.290667e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 322 348 +CD1_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 1.659398e-06 ; 0.329860 -1.659398e-06 0.000000e+00 5.600618e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 349 +CD1_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 2.343851e-06 ; 0.339490 -2.343851e-06 0.000000e+00 9.187855e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 322 350 +CD1_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.528837e-06 ; 0.327615 -1.528837e-06 0.000000e+00 5.085200e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 322 351 +CD1_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 6.274274e-06 ; 0.368522 -6.274274e-06 0.000000e+00 4.945047e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 352 +CD1_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 8.117569e-06 ; 0.376518 -8.117569e-06 0.000000e+00 3.989170e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 322 353 +CD1_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 1.929144e-06 ; 0.334026 -1.929144e-06 0.000000e+00 4.760702e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 354 +CD1_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 8.609512e-07 ; 0.312307 -8.609512e-07 0.000000e+00 4.131417e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 322 355 +CD1_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.290088e-07 ; 0.311324 -8.290088e-07 0.000000e+00 2.862500e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 322 356 +CD1_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.439428e-05 ; 0.394926 -1.439428e-05 0.000000e+00 1.009192e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 360 +CD1_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 7.295169e-06 ; 0.373181 -7.295169e-06 0.000000e+00 1.469882e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 322 361 +CD1_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.007959e-06 ; 0.346622 -3.007959e-06 0.000000e+00 1.536797e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 322 362 +CD1_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 7.323165e-07 ; 0.308124 -7.323165e-07 0.000000e+00 9.426875e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 322 363 +CD1_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.077955e-07 ; 0.307250 -7.077955e-07 0.000000e+00 7.112750e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 322 364 +CD1_GB_1_Protein_43 CA_GB_1_Protein_48 1 0.000000e+00 1.334321e-05 ; 0.392439 -1.334321e-05 0.000000e+00 5.433025e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 368 +CD1_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 5.022130e-06 ; 0.361749 -5.022130e-06 0.000000e+00 7.407350e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 322 369 +CD1_GB_1_Protein_43 CB_GB_1_Protein_49 1 0.000000e+00 1.350173e-05 ; 0.392825 -1.350173e-05 0.000000e+00 5.964875e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 374 CD1_GB_1_Protein_43 CA_GB_1_Protein_54 1 7.645367e-03 6.311827e-05 ; 0.449565 2.315163e-01 8.922664e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 414 CD1_GB_1_Protein_43 CB_GB_1_Protein_54 1 3.494559e-03 1.300310e-05 ; 0.393649 2.347890e-01 9.931208e-01 2.285750e-05 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 322 415 CD1_GB_1_Protein_43 CG1_GB_1_Protein_54 1 1.198964e-03 1.584524e-06 ; 0.331270 2.268055e-01 7.648058e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 322 416 CD1_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.381355e-03 2.031525e-06 ; 0.337225 2.348165e-01 9.940145e-01 2.000150e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 322 417 CD2_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 2.478305e-05 ; 0.413218 -2.478305e-05 7.922301e-01 6.931456e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 330 +CD2_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 1.992815e-06 ; 0.334931 -1.992815e-06 0.000000e+00 1.722098e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 323 331 CD2_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 2.040968e-05 ; 0.406587 -2.040968e-05 6.630625e-03 1.745094e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 323 332 -CD2_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.684703e-05 ; 0.400138 -1.684703e-05 3.187250e-05 1.457982e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 333 +CD2_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.232478e-05 ; 0.389851 -1.232478e-05 3.187250e-05 1.457982e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 333 +CD2_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 9.770181e-06 ; 0.382377 -9.770181e-06 0.000000e+00 3.246958e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 334 +CD2_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 8.285788e-07 ; 0.311311 -8.285788e-07 0.000000e+00 7.771860e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 323 335 +CD2_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 4.117580e-06 ; 0.355812 -4.117580e-06 0.000000e+00 1.326793e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 323 336 +CD2_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 1.869775e-06 ; 0.333157 -1.869775e-06 0.000000e+00 4.155013e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 337 +CD2_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 1.403652e-06 ; 0.325291 -1.403652e-06 0.000000e+00 6.658867e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 323 338 +CD2_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.772031e-06 ; 0.331670 -1.772031e-06 0.000000e+00 1.757172e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 323 339 +CD2_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 8.156640e-06 ; 0.376668 -8.156640e-06 0.000000e+00 1.533657e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 340 +CD2_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 4.749486e-06 ; 0.360070 -4.749486e-06 0.000000e+00 1.556075e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 323 341 +CD2_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 2.649661e-06 ; 0.342978 -2.649661e-06 0.000000e+00 5.323000e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 342 +CD2_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.225409e-06 ; 0.321630 -1.225409e-06 0.000000e+00 5.996315e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 343 +CD2_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 1.204341e-06 ; 0.321166 -1.204341e-06 0.000000e+00 6.105872e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 344 +CD2_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.580149e-06 ; 0.328517 -1.580149e-06 0.000000e+00 6.970075e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 345 +CD2_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.562470e-06 ; 0.328209 -1.562470e-06 0.000000e+00 6.866315e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 346 +CD2_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.255065e-06 ; 0.322272 -1.255065e-06 0.000000e+00 4.565197e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 347 +CD2_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.459139e-06 ; 0.326343 -1.459139e-06 0.000000e+00 3.872935e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 323 348 +CD2_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 3.066926e-06 ; 0.347183 -3.066926e-06 0.000000e+00 1.829770e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 349 +CD2_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 1.057368e-06 ; 0.317701 -1.057368e-06 0.000000e+00 3.899785e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 323 350 +CD2_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.621798e-05 ; 0.398872 -1.621798e-05 0.000000e+00 2.955235e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 352 +CD2_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 7.867786e-06 ; 0.375538 -7.867786e-06 0.000000e+00 2.945695e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 323 353 +CD2_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 3.195013e-06 ; 0.348369 -3.195013e-06 0.000000e+00 2.673035e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 354 +CD2_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 8.265245e-07 ; 0.311247 -8.265245e-07 0.000000e+00 2.781965e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 323 355 +CD2_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.148933e-07 ; 0.310879 -8.148933e-07 0.000000e+00 2.434030e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 323 356 +CD2_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.870628e-07 ; 0.313085 -8.870628e-07 0.000000e+00 8.003575e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 323 358 +CD2_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 6.603350e-06 ; 0.370095 -6.603350e-06 0.000000e+00 6.346425e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 323 361 +CD2_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 2.785838e-06 ; 0.344413 -2.785838e-06 0.000000e+00 7.964550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 362 +CD2_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 7.180450e-07 ; 0.307619 -7.180450e-07 0.000000e+00 8.001475e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 323 363 +CD2_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.168923e-07 ; 0.307577 -7.168923e-07 0.000000e+00 7.896225e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 323 364 CD2_GB_1_Protein_43 CB_GB_1_Protein_52 1 6.520762e-03 5.570641e-05 ; 0.452135 1.908234e-01 2.356249e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 323 397 CD2_GB_1_Protein_43 CG_GB_1_Protein_52 1 1.839254e-03 1.133404e-05 ; 0.428178 7.461716e-02 5.258425e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 398 -CD2_GB_1_Protein_43 CD1_GB_1_Protein_52 1 0.000000e+00 3.726635e-06 ; 0.352866 -3.726635e-06 1.624750e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 399 CD2_GB_1_Protein_43 CD2_GB_1_Protein_52 1 4.150133e-03 2.445400e-05 ; 0.424993 1.760817e-01 1.454562e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 400 -CD2_GB_1_Protein_43 CA_GB_1_Protein_53 1 0.000000e+00 1.429161e-05 ; 0.394691 -1.429161e-05 2.204400e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 407 CD2_GB_1_Protein_43 C_GB_1_Protein_53 1 2.769551e-03 1.774312e-05 ; 0.430960 1.080759e-01 1.571544e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 323 411 CD2_GB_1_Protein_43 O_GB_1_Protein_53 1 1.434617e-03 3.921998e-06 ; 0.373934 1.311911e-01 3.348179e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 323 412 CD2_GB_1_Protein_43 CA_GB_1_Protein_54 1 7.247926e-03 5.671485e-05 ; 0.445568 2.315638e-01 8.936538e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 323 414 @@ -11297,22 +15181,120 @@ CD2_GB_1_Protein_43 CB_GB_1_Protein_54 1 2.534386e-03 6.835410e-06 ; 0.3730 CD2_GB_1_Protein_43 CG1_GB_1_Protein_54 1 3.418393e-03 1.274060e-05 ; 0.393757 2.292947e-01 8.297047e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 323 416 CD2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 8.112180e-04 7.003079e-07 ; 0.308573 2.349233e-01 9.974948e-01 2.000725e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 323 417 NE1_GB_1_Protein_43 CZ3_GB_1_Protein_43 1 0.000000e+00 2.321551e-06 ; 0.339220 -2.321551e-06 1.000000e+00 1.000000e+00 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 328 +NE1_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 1.875783e-06 ; 0.333246 -1.875783e-06 0.000000e+00 2.412606e-01 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 330 +NE1_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 5.825898e-07 ; 0.302306 -5.825898e-07 0.000000e+00 7.797757e-02 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 324 331 +NE1_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 9.730717e-07 ; 0.315509 -9.730717e-07 0.000000e+00 9.036295e-02 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 324 332 +NE1_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 8.326858e-06 ; 0.377317 -8.326858e-06 0.000000e+00 9.977372e-02 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 333 +NE1_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 7.660441e-06 ; 0.374704 -7.660441e-06 0.000000e+00 3.875135e-02 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 334 +NE1_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 8.514234e-07 ; 0.312017 -8.514234e-07 0.000000e+00 1.939855e-02 0.004521 0.000458 8.694537e-07 0.453216 True md_ensemble 324 335 +NE1_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 4.135226e-06 ; 0.355938 -4.135226e-06 0.000000e+00 1.399408e-02 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 324 336 +NE1_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 1.499319e-06 ; 0.327083 -1.499319e-06 0.000000e+00 4.088935e-02 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 337 +NE1_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 1.182282e-06 ; 0.320671 -1.182282e-06 0.000000e+00 8.231133e-02 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 324 338 +NE1_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.419984e-06 ; 0.325604 -1.419984e-06 0.000000e+00 2.823335e-03 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 324 339 +NE1_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 7.829751e-06 ; 0.375387 -7.829751e-06 0.000000e+00 2.192488e-02 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 340 +NE1_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 6.996551e-06 ; 0.371884 -6.996551e-06 0.000000e+00 2.044828e-02 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 324 341 +NE1_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 1.046070e-06 ; 0.317417 -1.046070e-06 0.000000e+00 5.285632e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 342 +NE1_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 5.792230e-06 ; 0.366075 -5.792230e-06 0.000000e+00 8.600842e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 343 +NE1_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 2.039561e-06 ; 0.335579 -2.039561e-06 0.000000e+00 9.334842e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 344 +NE1_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.662594e-06 ; 0.329913 -1.662594e-06 0.000000e+00 7.999227e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 345 +NE1_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 4.025486e-06 ; 0.355142 -4.025486e-06 0.000000e+00 9.682917e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 346 +NE1_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 2.293933e-06 ; 0.338882 -2.293933e-06 0.000000e+00 7.130232e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 347 +NE1_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.381664e-06 ; 0.324863 -1.381664e-06 0.000000e+00 5.128490e-03 0.004521 0.000458 8.694537e-07 0.453216 True md_ensemble 324 348 +NE1_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 2.445179e-06 ; 0.340690 -2.445179e-06 0.000000e+00 2.807137e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 349 +NE1_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 9.510466e-07 ; 0.314908 -9.510466e-07 0.000000e+00 5.763462e-03 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 324 350 +NE1_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.201647e-06 ; 0.321106 -1.201647e-06 0.000000e+00 6.542875e-04 0.004521 0.000458 1.148258e-06 0.463843 True md_ensemble 324 351 +NE1_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.282904e-05 ; 0.391156 -1.282904e-05 0.000000e+00 4.288362e-03 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 352 +NE1_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 6.037999e-06 ; 0.367345 -6.037999e-06 0.000000e+00 3.178525e-03 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 324 353 +NE1_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 2.035117e-06 ; 0.335518 -2.035117e-06 0.000000e+00 4.815860e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 354 +NE1_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 6.601339e-07 ; 0.305471 -6.601339e-07 0.000000e+00 4.430480e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 324 355 +NE1_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 6.482439e-07 ; 0.305008 -6.482439e-07 0.000000e+00 3.702910e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 324 356 +NE1_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 6.491586e-07 ; 0.305044 -6.491586e-07 0.000000e+00 5.810200e-04 0.004521 0.000458 6.296088e-07 0.441188 True md_ensemble 324 358 +NE1_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.107826e-05 ; 0.386402 -1.107826e-05 0.000000e+00 1.106447e-03 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 360 +NE1_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 5.606111e-06 ; 0.365080 -5.606111e-06 0.000000e+00 1.596427e-03 0.004521 0.000458 4.822483e-06 0.522766 True md_ensemble 324 361 +NE1_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 2.397781e-06 ; 0.340135 -2.397781e-06 0.000000e+00 2.334850e-03 0.004521 0.000458 1.978471e-06 0.485358 True md_ensemble 324 362 +NE1_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 6.067259e-07 ; 0.303330 -6.067259e-07 0.000000e+00 1.979250e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 324 363 +NE1_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 6.112342e-07 ; 0.303518 -6.112342e-07 0.000000e+00 2.118562e-03 0.004521 0.000458 5.096616e-07 0.433486 True md_ensemble 324 364 +NE1_GB_1_Protein_43 CA_GB_1_Protein_48 1 0.000000e+00 1.089974e-05 ; 0.385879 -1.089974e-05 0.000000e+00 9.636900e-04 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 368 +NE1_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 4.047806e-06 ; 0.355305 -4.047806e-06 0.000000e+00 1.195787e-03 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 324 369 +NE1_GB_1_Protein_43 CB_GB_1_Protein_49 1 0.000000e+00 1.016116e-05 ; 0.383629 -1.016116e-05 0.000000e+00 5.441650e-04 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 374 +NE1_GB_1_Protein_43 CG2_GB_1_Protein_49 1 0.000000e+00 3.788364e-06 ; 0.353349 -3.788364e-06 0.000000e+00 6.868675e-04 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 324 376 NE1_GB_1_Protein_43 CA_GB_1_Protein_54 1 8.703802e-03 8.640771e-05 ; 0.463597 2.191823e-01 5.959644e-01 0.000000e+00 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 414 NE1_GB_1_Protein_43 CB_GB_1_Protein_54 1 2.863074e-03 8.727360e-06 ; 0.380781 2.348131e-01 9.939033e-01 2.000725e-04 0.004521 0.000458 9.937288e-06 0.555231 True md_ensemble 324 415 NE1_GB_1_Protein_43 CG1_GB_1_Protein_54 1 1.040516e-03 1.181558e-06 ; 0.322999 2.290775e-01 8.238309e-01 1.873550e-04 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 324 416 NE1_GB_1_Protein_43 CG2_GB_1_Protein_54 1 9.825843e-04 1.027572e-06 ; 0.318596 2.348915e-01 9.964561e-01 1.998775e-04 0.004521 0.000458 3.598319e-06 0.510164 True md_ensemble 324 417 -CE2_GB_1_Protein_43 O_GB_1_Protein_53 1 0.000000e+00 1.320643e-06 ; 0.323642 -1.320643e-06 4.642500e-06 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 325 412 -CE2_GB_1_Protein_43 N_GB_1_Protein_54 1 0.000000e+00 2.380814e-06 ; 0.339933 -2.380814e-06 5.347500e-06 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 325 413 +CE2_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 2.212865e-06 ; 0.337867 -2.212865e-06 0.000000e+00 1.414801e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 330 +CE2_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 6.532121e-07 ; 0.305202 -6.532121e-07 0.000000e+00 4.511426e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 325 331 +CE2_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 1.008002e-06 ; 0.316438 -1.008002e-06 0.000000e+00 3.483101e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 325 332 +CE2_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 9.363419e-06 ; 0.381024 -9.363419e-06 0.000000e+00 4.914683e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 333 +CE2_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 9.070585e-06 ; 0.380017 -9.070585e-06 0.000000e+00 1.888147e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 334 +CE2_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 8.946298e-07 ; 0.313307 -8.946298e-07 0.000000e+00 9.186487e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 325 335 +CE2_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 6.106103e-06 ; 0.367689 -6.106103e-06 0.000000e+00 8.904500e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 325 336 +CE2_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 1.475922e-06 ; 0.326654 -1.475922e-06 0.000000e+00 1.627759e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 337 +CE2_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 1.106703e-06 ; 0.318911 -1.106703e-06 0.000000e+00 5.451301e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 325 338 +CE2_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 7.488865e-06 ; 0.373997 -7.488865e-06 0.000000e+00 1.212152e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 340 +CE2_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 4.288272e-06 ; 0.357018 -4.288272e-06 0.000000e+00 1.291690e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 325 341 +CE2_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 3.000740e-06 ; 0.346552 -3.000740e-06 0.000000e+00 1.504312e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 342 +CE2_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 1.374706e-06 ; 0.324726 -1.374706e-06 0.000000e+00 5.277650e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 343 +CE2_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 3.339122e-06 ; 0.349652 -3.339122e-06 0.000000e+00 4.094525e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 344 +CE2_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.507295e-06 ; 0.327228 -1.507295e-06 0.000000e+00 5.657342e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 345 +CE2_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.268501e-06 ; 0.322558 -1.268501e-06 0.000000e+00 5.719747e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 346 +CE2_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 3.263845e-06 ; 0.348988 -3.263845e-06 0.000000e+00 3.276900e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 347 +CE2_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.429077e-06 ; 0.325778 -1.429077e-06 0.000000e+00 3.163207e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 325 348 +CE2_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 2.914657e-06 ; 0.345713 -2.914657e-06 0.000000e+00 1.166032e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 349 +CE2_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 1.046877e-06 ; 0.317437 -1.046877e-06 0.000000e+00 3.537322e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 325 350 +CE2_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.577218e-05 ; 0.397946 -1.577218e-05 0.000000e+00 2.272627e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 352 +CE2_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 7.795899e-06 ; 0.375251 -7.795899e-06 0.000000e+00 2.699517e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 325 353 +CE2_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 3.303768e-06 ; 0.349342 -3.303768e-06 0.000000e+00 3.687820e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 354 +CE2_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 8.507025e-07 ; 0.311995 -8.507025e-07 0.000000e+00 3.672575e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 325 355 +CE2_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.260625e-07 ; 0.311232 -8.260625e-07 0.000000e+00 2.767240e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 325 356 +CE2_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.369716e-05 ; 0.393296 -1.369716e-05 0.000000e+00 6.692775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 360 +CE2_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 6.828225e-06 ; 0.371130 -6.828225e-06 0.000000e+00 8.338575e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 325 361 +CE2_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.097988e-06 ; 0.347475 -3.097988e-06 0.000000e+00 2.005927e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 325 362 +CE2_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 7.833627e-07 ; 0.309859 -7.833627e-07 0.000000e+00 1.694442e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 325 363 +CE2_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.229237e-07 ; 0.307792 -7.229237e-07 0.000000e+00 8.462700e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 325 364 CE2_GB_1_Protein_43 CA_GB_1_Protein_54 1 8.692676e-03 8.418188e-05 ; 0.461683 2.244029e-01 7.069817e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 414 CE2_GB_1_Protein_43 CB_GB_1_Protein_54 1 2.181847e-03 5.065192e-06 ; 0.363883 2.349594e-01 9.986733e-01 3.994850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 325 415 CE2_GB_1_Protein_43 CG1_GB_1_Protein_54 1 1.952614e-03 4.077508e-06 ; 0.357517 2.337641e-01 9.603674e-01 7.855500e-05 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 325 416 CE2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 8.273071e-04 7.281915e-07 ; 0.309573 2.349784e-01 9.992922e-01 4.000000e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 325 417 CE3_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 3.914714e-05 ; 0.429265 -3.914714e-05 2.049021e-01 2.861276e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 330 +CE3_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 3.788430e-06 ; 0.353350 -3.788430e-06 0.000000e+00 9.143351e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 326 331 CE3_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 1.111778e-05 ; 0.386517 -1.111778e-05 3.299930e-02 8.891242e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 326 332 CE3_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.472522e-04 ; 0.479371 -1.472522e-04 1.481430e-02 8.412930e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 333 -CE3_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 3.430127e-06 ; 0.350436 -3.430127e-06 3.220000e-05 3.197504e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 337 +CE3_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 1.276420e-05 ; 0.390990 -1.276420e-05 0.000000e+00 3.391093e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 334 +CE3_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 5.083335e-06 ; 0.362114 -5.083335e-06 0.000000e+00 9.326862e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 326 335 +CE3_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 4.904479e-06 ; 0.361035 -4.904479e-06 0.000000e+00 2.117232e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 326 336 +CE3_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 2.533221e-06 ; 0.341696 -2.533221e-06 3.220000e-05 3.197504e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 337 CE3_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.599722e-03 4.756844e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 326 338 -CE3_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 1.369972e-05 ; 0.393302 -1.369972e-05 6.925000e-07 2.810991e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 341 +CE3_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 6.828654e-07 ; 0.306334 -6.828654e-07 0.000000e+00 6.831755e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 326 339 +CE3_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 1.087214e-05 ; 0.385798 -1.087214e-05 0.000000e+00 3.258214e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 340 +CE3_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 8.350945e-06 ; 0.377408 -8.350945e-06 6.925000e-07 2.810991e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 341 +CE3_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 1.524948e-06 ; 0.327545 -1.524948e-06 0.000000e+00 8.607542e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 342 +CE3_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 5.185728e-06 ; 0.362717 -5.185728e-06 0.000000e+00 1.781849e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 343 +CE3_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 4.114034e-06 ; 0.355786 -4.114034e-06 0.000000e+00 1.557487e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 344 +CE3_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 3.022388e-06 ; 0.346760 -3.022388e-06 0.000000e+00 2.057558e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 345 +CE3_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 4.820392e-06 ; 0.360515 -4.820392e-06 0.000000e+00 1.928503e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 346 +CE3_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 2.718484e-06 ; 0.343711 -2.718484e-06 0.000000e+00 1.710879e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 347 +CE3_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 3.718748e-06 ; 0.352804 -3.718748e-06 0.000000e+00 1.497895e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 326 348 +CE3_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 3.304758e-06 ; 0.349351 -3.304758e-06 0.000000e+00 3.698637e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 349 +CE3_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 1.116024e-05 ; 0.386639 -1.116024e-05 0.000000e+00 8.988945e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 326 350 +CE3_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.712024e-06 ; 0.330719 -1.712024e-06 0.000000e+00 1.294017e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 326 351 +CE3_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 8.101199e-06 ; 0.376454 -8.101199e-06 0.000000e+00 7.656537e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 352 +CE3_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 4.187197e-06 ; 0.356309 -4.187197e-06 0.000000e+00 6.157280e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 353 +CE3_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 1.610691e-06 ; 0.329042 -1.610691e-06 0.000000e+00 6.648937e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 354 +CE3_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 5.902353e-07 ; 0.302635 -5.902353e-07 0.000000e+00 6.199267e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 326 355 +CE3_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.605885e-07 ; 0.312296 -8.605885e-07 0.000000e+00 4.114242e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 326 356 +CE3_GB_1_Protein_43 C_GB_1_Protein_46 1 0.000000e+00 2.696358e-06 ; 0.343477 -2.696358e-06 0.000000e+00 6.111775e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 357 +CE3_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.875029e-07 ; 0.313098 -8.875029e-07 0.000000e+00 8.036400e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 326 358 +CE3_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.522872e-05 ; 0.396785 -1.522872e-05 0.000000e+00 1.649972e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 360 +CE3_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 7.549914e-06 ; 0.374250 -7.549914e-06 0.000000e+00 2.002597e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 361 +CE3_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.294431e-06 ; 0.349260 -3.294431e-06 0.000000e+00 3.587315e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 362 +CE3_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 8.402259e-07 ; 0.311673 -8.402259e-07 0.000000e+00 3.256155e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 326 363 +CE3_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 8.223585e-07 ; 0.311116 -8.223585e-07 0.000000e+00 2.651970e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 326 364 +CE3_GB_1_Protein_43 CA_GB_1_Protein_48 1 0.000000e+00 1.407701e-05 ; 0.394193 -1.407701e-05 0.000000e+00 8.371350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 368 +CE3_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 5.473468e-06 ; 0.364353 -5.473468e-06 0.000000e+00 1.543765e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 326 369 +CE3_GB_1_Protein_43 CB_GB_1_Protein_49 1 0.000000e+00 1.343772e-05 ; 0.392669 -1.343772e-05 0.000000e+00 5.744125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 374 +CE3_GB_1_Protein_43 CG2_GB_1_Protein_49 1 0.000000e+00 5.031429e-06 ; 0.361805 -5.031429e-06 0.000000e+00 7.520275e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 326 376 +CE3_GB_1_Protein_43 CE_GB_1_Protein_50 1 0.000000e+00 6.556769e-06 ; 0.369877 -6.556769e-06 0.000000e+00 5.997500e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 384 CE3_GB_1_Protein_43 CA_GB_1_Protein_52 1 9.738922e-03 1.062642e-04 ; 0.470955 2.231387e-01 6.783345e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 396 CE3_GB_1_Protein_43 CB_GB_1_Protein_52 1 2.577174e-03 7.076834e-06 ; 0.374210 2.346327e-01 9.880520e-01 2.521250e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 326 397 CE3_GB_1_Protein_43 CG_GB_1_Protein_52 1 2.827035e-03 8.677922e-06 ; 0.381224 2.302430e-01 8.558555e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 326 398 @@ -11331,10 +15313,84 @@ CE3_GB_1_Protein_43 CA_GB_1_Protein_54 1 6.216448e-03 4.621382e-05 ; 0.4417 CE3_GB_1_Protein_43 CB_GB_1_Protein_54 1 3.300116e-03 1.181664e-05 ; 0.391136 2.304116e-01 8.605886e-01 2.001150e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 326 415 CE3_GB_1_Protein_43 CG1_GB_1_Protein_54 1 4.749258e-03 2.906454e-05 ; 0.427684 1.940117e-01 2.615353e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 326 416 CE3_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.070317e-03 1.228856e-06 ; 0.323592 2.330580e-01 9.384322e-01 1.923825e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 326 417 +CZ2_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 8.493497e-07 ; 0.311954 -8.493497e-07 0.000000e+00 5.636175e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 327 331 +CZ2_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.648418e-05 ; 0.399413 -1.648418e-05 0.000000e+00 3.457040e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 333 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 6.222507e-06 ; 0.368268 -6.222507e-06 0.000000e+00 4.626152e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 334 +CZ2_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 1.424070e-06 ; 0.325682 -1.424070e-06 0.000000e+00 3.058335e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 327 335 +CZ2_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 6.023130e-06 ; 0.367270 -6.023130e-06 0.000000e+00 3.775512e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 327 336 +CZ2_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 2.969645e-06 ; 0.346252 -2.969645e-06 0.000000e+00 1.372072e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 337 +CZ2_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 5.497364e-07 ; 0.300847 -5.497364e-07 0.000000e+00 1.404608e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 327 338 +CZ2_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 6.295447e-06 ; 0.368626 -6.295447e-06 0.000000e+00 5.875097e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 340 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 4.049506e-06 ; 0.355318 -4.049506e-06 0.000000e+00 7.858487e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 327 341 +CZ2_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 3.253455e-06 ; 0.348896 -3.253455e-06 0.000000e+00 3.177677e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 342 +CZ2_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 4.105787e-06 ; 0.355727 -4.105787e-06 0.000000e+00 5.331260e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 343 +CZ2_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 3.295656e-06 ; 0.349270 -3.295656e-06 0.000000e+00 3.600350e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 344 +CZ2_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 3.623917e-06 ; 0.352045 -3.623917e-06 0.000000e+00 6.167270e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 345 +CZ2_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 1.358909e-06 ; 0.324414 -1.358909e-06 0.000000e+00 5.634440e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 346 +CZ2_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 3.253639e-06 ; 0.348897 -3.253639e-06 0.000000e+00 3.179410e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 347 +CZ2_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.421078e-06 ; 0.325625 -1.421078e-06 0.000000e+00 2.997342e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 327 348 +CZ2_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 2.741655e-06 ; 0.343955 -2.741655e-06 0.000000e+00 6.988450e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 349 +CZ2_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 9.543637e-07 ; 0.314999 -9.543637e-07 0.000000e+00 1.496477e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 327 350 +CZ2_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.576647e-05 ; 0.397934 -1.576647e-05 0.000000e+00 2.264992e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 352 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 8.152611e-06 ; 0.376653 -8.152611e-06 0.000000e+00 4.162535e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 327 353 +CZ2_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 1.579959e-06 ; 0.328514 -1.579959e-06 0.000000e+00 5.782320e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 354 +CZ2_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 2.669392e-06 ; 0.343190 -2.669392e-06 0.000000e+00 5.399412e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 327 355 +CZ2_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.436814e-07 ; 0.311780 -8.436814e-07 0.000000e+00 3.388002e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 327 356 +CZ2_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.428082e-05 ; 0.394666 -1.428082e-05 0.000000e+00 9.439375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 360 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 7.000779e-06 ; 0.371902 -7.000779e-06 0.000000e+00 1.028180e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 327 361 +CZ2_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.184364e-06 ; 0.348272 -3.184364e-06 0.000000e+00 2.590115e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 362 +CZ2_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 8.260327e-07 ; 0.311231 -8.260327e-07 0.000000e+00 2.766292e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 327 363 +CZ2_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.547447e-07 ; 0.308899 -7.547447e-07 0.000000e+00 1.219712e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 327 364 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 5.235556e-06 ; 0.363006 -5.235556e-06 0.000000e+00 1.048265e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 327 369 +CZ2_GB_1_Protein_43 CB_GB_1_Protein_49 1 0.000000e+00 1.350500e-05 ; 0.392833 -1.350500e-05 0.000000e+00 5.976375e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 374 +CZ2_GB_1_Protein_43 CD_GB_1_Protein_50 1 0.000000e+00 6.399160e-06 ; 0.369128 -6.399160e-06 0.000000e+00 4.953050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 327 383 +CZ2_GB_1_Protein_43 CE_GB_1_Protein_50 1 0.000000e+00 6.403547e-06 ; 0.369149 -6.403547e-06 0.000000e+00 4.979500e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 327 384 +CZ2_GB_1_Protein_43 NZ_GB_1_Protein_50 1 0.000000e+00 2.690167e-06 ; 0.343412 -2.690167e-06 0.000000e+00 6.023100e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 327 385 +CZ2_GB_1_Protein_43 CE2_GB_1_Protein_52 1 0.000000e+00 2.849726e-06 ; 0.345064 -2.849726e-06 0.000000e+00 9.622000e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 327 402 CZ2_GB_1_Protein_43 CA_GB_1_Protein_54 1 7.846454e-03 8.368781e-05 ; 0.469171 1.839182e-01 1.879726e-01 1.375000e-07 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 414 CZ2_GB_1_Protein_43 CB_GB_1_Protein_54 1 2.669237e-03 7.634220e-06 ; 0.376758 2.333186e-01 9.464699e-01 3.995875e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 327 415 CZ2_GB_1_Protein_43 CG1_GB_1_Protein_54 1 2.983298e-03 9.791070e-06 ; 0.385498 2.272496e-01 7.759996e-01 1.977700e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 327 416 CZ2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.227118e-03 1.662771e-06 ; 0.332653 2.264020e-01 9.899145e-01 6.001750e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 327 417 +CZ3_GB_1_Protein_43 C_GB_1_Protein_43 1 0.000000e+00 1.446343e-06 ; 0.326104 -1.446343e-06 0.000000e+00 1.529097e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 330 +CZ3_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 5.325615e-07 ; 0.300053 -5.325615e-07 0.000000e+00 1.313242e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 331 +CZ3_GB_1_Protein_43 N_GB_1_Protein_44 1 0.000000e+00 1.940461e-06 ; 0.334189 -1.940461e-06 0.000000e+00 4.147327e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 328 332 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 9.216667e-06 ; 0.380523 -9.216667e-06 0.000000e+00 2.006886e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 333 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 8.474059e-06 ; 0.377869 -8.474059e-06 0.000000e+00 1.215593e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 334 +CZ3_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 1.481662e-06 ; 0.326760 -1.481662e-06 0.000000e+00 4.507185e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 328 335 +CZ3_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 3.010222e-06 ; 0.346644 -3.010222e-06 0.000000e+00 9.822260e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 328 336 +CZ3_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 1.627972e-06 ; 0.329335 -1.627972e-06 0.000000e+00 1.046295e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 337 +CZ3_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 2.068645e-06 ; 0.335975 -2.068645e-06 0.000000e+00 2.307801e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 338 +CZ3_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.696118e-06 ; 0.330462 -1.696118e-06 0.000000e+00 1.193215e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 328 339 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 1.121617e-05 ; 0.386801 -1.121617e-05 0.000000e+00 2.250310e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 340 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 9.578530e-06 ; 0.381746 -9.578530e-06 0.000000e+00 1.963215e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 328 341 +CZ3_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 2.037303e-06 ; 0.335548 -2.037303e-06 0.000000e+00 1.045738e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 342 +CZ3_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 6.183876e-06 ; 0.368077 -6.183876e-06 0.000000e+00 1.524333e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 343 +CZ3_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 3.246732e-06 ; 0.348835 -3.246732e-06 0.000000e+00 1.485273e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 344 +CZ3_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 6.828978e-06 ; 0.371133 -6.828978e-06 0.000000e+00 1.731815e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 345 +CZ3_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 6.666991e-06 ; 0.370391 -6.666991e-06 0.000000e+00 1.504554e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 346 +CZ3_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 2.215220e-06 ; 0.337897 -2.215220e-06 0.000000e+00 1.167409e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 347 +CZ3_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.930818e-06 ; 0.334050 -1.930818e-06 0.000000e+00 1.179346e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 328 348 +CZ3_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 3.086921e-06 ; 0.347371 -3.086921e-06 0.000000e+00 1.941297e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 349 +CZ3_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 1.031180e-06 ; 0.317038 -1.031180e-06 0.000000e+00 3.056922e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 350 +CZ3_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.676318e-06 ; 0.330139 -1.676318e-06 0.000000e+00 1.078637e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 328 351 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 6.636851e-06 ; 0.370252 -6.636851e-06 0.000000e+00 5.155132e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 352 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 8.030834e-06 ; 0.376181 -8.030834e-06 0.000000e+00 3.590480e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 328 353 +CZ3_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 1.311793e-06 ; 0.323461 -1.311793e-06 0.000000e+00 5.611777e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 354 +CZ3_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 5.969496e-07 ; 0.302920 -5.969496e-07 0.000000e+00 4.684940e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 328 355 +CZ3_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.479636e-07 ; 0.311912 -8.479636e-07 0.000000e+00 3.558827e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 328 356 +CZ3_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.388693e-07 ; 0.311631 -8.388693e-07 0.000000e+00 5.112825e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 358 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.530975e-05 ; 0.396961 -1.530975e-05 0.000000e+00 1.730647e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 360 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 7.636723e-06 ; 0.374607 -7.636723e-06 0.000000e+00 2.225167e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 328 361 +CZ3_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.238514e-06 ; 0.348762 -3.238514e-06 0.000000e+00 3.040250e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 362 +CZ3_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 8.396274e-07 ; 0.311655 -8.396274e-07 0.000000e+00 3.233847e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 328 363 +CZ3_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 8.221383e-07 ; 0.311109 -8.221383e-07 0.000000e+00 2.645270e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 328 364 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_48 1 0.000000e+00 1.533187e-05 ; 0.397008 -1.533187e-05 0.000000e+00 1.753350e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 368 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 5.681684e-06 ; 0.365488 -5.681684e-06 0.000000e+00 2.166245e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 328 369 +CZ3_GB_1_Protein_43 CA_GB_1_Protein_49 1 0.000000e+00 1.350993e-05 ; 0.392845 -1.350993e-05 0.000000e+00 5.993750e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 373 +CZ3_GB_1_Protein_43 CB_GB_1_Protein_49 1 0.000000e+00 1.380078e-05 ; 0.393543 -1.380078e-05 0.000000e+00 7.114050e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 374 +CZ3_GB_1_Protein_43 CG2_GB_1_Protein_49 1 0.000000e+00 4.921207e-06 ; 0.361138 -4.921207e-06 0.000000e+00 6.285650e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 328 376 +CZ3_GB_1_Protein_43 CE_GB_1_Protein_50 1 0.000000e+00 6.977635e-06 ; 0.371800 -6.977635e-06 0.000000e+00 9.996925e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 328 384 +CZ3_GB_1_Protein_43 NZ_GB_1_Protein_50 1 0.000000e+00 2.861478e-06 ; 0.345183 -2.861478e-06 0.000000e+00 1.000182e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 328 385 CZ3_GB_1_Protein_43 CA_GB_1_Protein_52 1 9.652993e-03 1.074640e-04 ; 0.472534 2.167709e-01 5.507484e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 396 CZ3_GB_1_Protein_43 CB_GB_1_Protein_52 1 2.038363e-03 4.427375e-06 ; 0.359869 2.346156e-01 9.875013e-01 2.001050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 328 397 CZ3_GB_1_Protein_43 CG_GB_1_Protein_52 1 2.076038e-03 4.634201e-06 ; 0.361512 2.325069e-01 9.216609e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 398 @@ -11344,7 +15400,6 @@ CZ3_GB_1_Protein_43 CE1_GB_1_Protein_52 1 2.516480e-03 1.112315e-05 ; 0.4051 CZ3_GB_1_Protein_43 CE2_GB_1_Protein_52 1 2.168409e-03 5.270011e-06 ; 0.366673 2.230545e-01 6.764674e-01 1.996700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 402 CZ3_GB_1_Protein_43 CZ_GB_1_Protein_52 1 3.085991e-03 1.394344e-05 ; 0.406595 1.707495e-01 1.221682e-01 2.976500e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 403 CZ3_GB_1_Protein_43 C_GB_1_Protein_52 1 2.145253e-03 1.262070e-05 ; 0.424881 9.116193e-02 9.035820e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 404 -CZ3_GB_1_Protein_43 O_GB_1_Protein_52 1 0.000000e+00 8.600094e-07 ; 0.312278 -8.600094e-07 3.364825e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 405 CZ3_GB_1_Protein_43 CA_GB_1_Protein_53 1 6.077954e-03 7.691764e-05 ; 0.482738 1.200684e-01 2.326741e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 407 CZ3_GB_1_Protein_43 C_GB_1_Protein_53 1 2.447575e-03 1.245783e-05 ; 0.414748 1.202180e-01 2.338158e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 328 411 CZ3_GB_1_Protein_43 O_GB_1_Protein_53 1 7.825887e-04 1.902359e-06 ; 0.366685 8.048495e-02 6.371487e-03 1.897750e-05 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 328 412 @@ -11353,14 +15408,44 @@ CZ3_GB_1_Protein_43 CA_GB_1_Protein_54 1 6.266480e-03 5.406667e-05 ; 0.4528 CZ3_GB_1_Protein_43 CB_GB_1_Protein_54 1 3.152964e-03 1.131506e-05 ; 0.391282 2.196448e-01 6.050517e-01 1.999350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 328 415 CZ3_GB_1_Protein_43 CG1_GB_1_Protein_54 1 3.012079e-03 1.226202e-05 ; 0.399591 1.849740e-01 1.945799e-01 1.998650e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 328 416 CZ3_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.511226e-03 2.480931e-06 ; 0.343464 2.301358e-01 8.528570e-01 1.168075e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 328 417 +CZ3_GB_1_Protein_43 OE1_GB_1_Protein_56 1 0.000000e+00 6.794197e-07 ; 0.306204 -6.794197e-07 0.000000e+00 5.134250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 328 432 +CH2_GB_1_Protein_43 CA_GB_1_Protein_44 1 0.000000e+00 1.607456e-05 ; 0.398576 -1.607456e-05 0.000000e+00 2.715792e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 333 +CH2_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 1.649872e-05 ; 0.399442 -1.649872e-05 0.000000e+00 3.486777e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 334 +CH2_GB_1_Protein_43 OG1_GB_1_Protein_44 1 0.000000e+00 1.389467e-06 ; 0.325015 -1.389467e-06 0.000000e+00 2.422675e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 329 335 +CH2_GB_1_Protein_43 CG2_GB_1_Protein_44 1 0.000000e+00 5.894933e-06 ; 0.366612 -5.894933e-06 0.000000e+00 3.064722e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 329 336 +CH2_GB_1_Protein_43 C_GB_1_Protein_44 1 0.000000e+00 3.025922e-06 ; 0.346794 -3.025922e-06 0.000000e+00 1.620692e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 337 +CH2_GB_1_Protein_43 O_GB_1_Protein_44 1 0.000000e+00 5.643632e-07 ; 0.301506 -5.643632e-07 0.000000e+00 9.431022e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 329 338 +CH2_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 7.176923e-06 ; 0.372673 -7.176923e-06 0.000000e+00 1.045927e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 340 +CH2_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 3.896801e-06 ; 0.354181 -3.896801e-06 0.000000e+00 7.991697e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 341 +CH2_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 1.314451e-06 ; 0.323516 -1.314451e-06 0.000000e+00 4.881485e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 342 +CH2_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 5.714836e-06 ; 0.365665 -5.714836e-06 0.000000e+00 8.298887e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 343 +CH2_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 2.848482e-06 ; 0.345052 -2.848482e-06 0.000000e+00 8.087240e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 344 +CH2_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 7.538718e-06 ; 0.374204 -7.538718e-06 0.000000e+00 8.830410e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 345 +CH2_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 3.337784e-06 ; 0.349640 -3.337784e-06 0.000000e+00 7.735937e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 346 +CH2_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.313781e-06 ; 0.323502 -1.313781e-06 0.000000e+00 5.990167e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 347 +CH2_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.470505e-06 ; 0.326554 -1.470505e-06 0.000000e+00 4.180977e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 329 348 +CH2_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 9.286102e-07 ; 0.314282 -9.286102e-07 0.000000e+00 1.177790e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 329 350 +CH2_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 1.631838e-06 ; 0.329400 -1.631838e-06 0.000000e+00 8.597725e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 329 351 +CH2_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 1.628361e-05 ; 0.399006 -1.628361e-05 0.000000e+00 3.071740e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 352 +CH2_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 8.054668e-06 ; 0.376274 -8.054668e-06 0.000000e+00 3.695887e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 353 +CH2_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 1.710793e-06 ; 0.330699 -1.710793e-06 0.000000e+00 5.104422e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 354 +CH2_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 1.502803e-06 ; 0.327146 -1.502803e-06 0.000000e+00 6.185418e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 329 355 +CH2_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.527538e-07 ; 0.312058 -8.527538e-07 0.000000e+00 3.760142e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 329 356 +CH2_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.507021e-07 ; 0.311995 -8.507021e-07 0.000000e+00 5.707500e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 329 358 +CH2_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.478704e-05 ; 0.395813 -1.478704e-05 0.000000e+00 1.271937e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 360 +CH2_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 7.165505e-06 ; 0.372624 -7.165505e-06 0.000000e+00 1.255795e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 361 +CH2_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 3.096722e-06 ; 0.347463 -3.096722e-06 0.000000e+00 1.998425e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 362 +CH2_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 8.115024e-07 ; 0.310771 -8.115024e-07 0.000000e+00 2.341045e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 329 363 +CH2_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 7.639823e-07 ; 0.309212 -7.639823e-07 0.000000e+00 1.356257e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 329 364 +CH2_GB_1_Protein_43 CA_GB_1_Protein_48 1 0.000000e+00 1.437707e-05 ; 0.394887 -1.437707e-05 0.000000e+00 9.990125e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 368 +CH2_GB_1_Protein_43 CB_GB_1_Protein_48 1 0.000000e+00 5.451021e-06 ; 0.364228 -5.451021e-06 0.000000e+00 1.488402e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 329 369 +CH2_GB_1_Protein_43 CD_GB_1_Protein_50 1 0.000000e+00 6.786585e-06 ; 0.370941 -6.786585e-06 0.000000e+00 7.927525e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 383 +CH2_GB_1_Protein_43 CE_GB_1_Protein_50 1 0.000000e+00 7.102641e-06 ; 0.372350 -7.102641e-06 0.000000e+00 1.163522e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 384 +CH2_GB_1_Protein_43 NZ_GB_1_Protein_50 1 0.000000e+00 2.897110e-06 ; 0.345539 -2.897110e-06 0.000000e+00 1.111457e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 329 385 CH2_GB_1_Protein_43 CB_GB_1_Protein_52 1 6.405406e-03 4.830599e-05 ; 0.442835 2.123402e-01 4.764202e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 329 397 CH2_GB_1_Protein_43 CG_GB_1_Protein_52 1 3.589184e-03 2.118810e-05 ; 0.425124 1.519986e-01 6.614488e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 398 CH2_GB_1_Protein_43 CD2_GB_1_Protein_52 1 4.089868e-03 2.333534e-05 ; 0.422718 1.792026e-01 1.610953e-01 4.554250e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 400 -CH2_GB_1_Protein_43 CE1_GB_1_Protein_52 1 0.000000e+00 2.688721e-06 ; 0.343396 -2.688721e-06 3.504625e-04 3.817750e-05 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 401 CH2_GB_1_Protein_43 CE2_GB_1_Protein_52 1 2.231986e-03 1.376654e-05 ; 0.428242 9.046864e-02 1.385321e-02 7.176825e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 402 -CH2_GB_1_Protein_43 CZ_GB_1_Protein_52 1 0.000000e+00 2.780844e-06 ; 0.344362 -2.780844e-06 2.668400e-04 4.013175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 403 -CH2_GB_1_Protein_43 C_GB_1_Protein_53 1 0.000000e+00 4.287807e-06 ; 0.357015 -4.287807e-06 3.087500e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 329 411 -CH2_GB_1_Protein_43 N_GB_1_Protein_54 1 0.000000e+00 1.618235e-06 ; 0.329170 -1.618235e-06 2.610550e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 329 413 CH2_GB_1_Protein_43 CA_GB_1_Protein_54 1 7.405094e-03 7.969122e-05 ; 0.469872 1.720246e-01 1.273735e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 414 CH2_GB_1_Protein_43 CB_GB_1_Protein_54 1 3.117490e-03 1.088853e-05 ; 0.389518 2.231418e-01 6.784018e-01 1.999000e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 329 415 CH2_GB_1_Protein_43 CG1_GB_1_Protein_54 1 2.417591e-03 7.329677e-06 ; 0.380438 1.993521e-01 3.114728e-01 1.622975e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 329 416 @@ -11371,16 +15456,31 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 C_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 1.707849e-05 ; 0.400594 -1.707849e-05 9.008023e-01 9.895089e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 330 339 C_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 4.880773e-05 ; 0.437227 -4.880773e-05 5.125334e-01 9.129585e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 340 C_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 4.932064e-05 ; 0.437608 -4.932064e-05 1.419888e-02 2.676562e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 330 341 + C_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 1.843078e-06 ; 0.332758 -1.843078e-06 0.000000e+00 4.803051e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 342 + C_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 2.550315e-06 ; 0.341887 -2.550315e-06 0.000000e+00 8.213054e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 343 + C_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 2.535559e-06 ; 0.341722 -2.535559e-06 0.000000e+00 9.332484e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 344 + C_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 2.096266e-06 ; 0.336347 -2.096266e-06 0.000000e+00 5.187779e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 345 + C_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 2.178978e-06 ; 0.337433 -2.178978e-06 0.000000e+00 5.876666e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 346 + C_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.626690e-06 ; 0.329313 -1.626690e-06 0.000000e+00 1.983542e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 347 + C_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 1.361190e-06 ; 0.324459 -1.361190e-06 0.000000e+00 2.002645e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 330 348 + C_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 1.904516e-06 ; 0.333669 -1.904516e-06 0.000000e+00 5.368225e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 349 + C_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 6.665900e-07 ; 0.305718 -6.665900e-07 0.000000e+00 4.225404e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 330 350 + C_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 8.061540e-07 ; 0.310600 -8.061540e-07 0.000000e+00 7.821050e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 330 351 + C_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 7.353983e-06 ; 0.373431 -7.353983e-06 0.000000e+00 1.246686e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 352 + C_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 3.893644e-06 ; 0.354157 -3.893644e-06 0.000000e+00 8.331873e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 330 353 + C_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 3.138220e-06 ; 0.347849 -3.138220e-06 0.000000e+00 2.259530e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 354 + C_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 7.630709e-07 ; 0.309182 -7.630709e-07 0.000000e+00 1.342132e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 330 355 + C_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 8.112521e-07 ; 0.310763 -8.112521e-07 0.000000e+00 2.334322e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 330 356 + C_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 8.678515e-07 ; 0.312515 -8.678515e-07 0.000000e+00 6.694250e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 330 358 + C_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 1.352450e-05 ; 0.392880 -1.352450e-05 0.000000e+00 6.045450e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 360 + C_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 6.556982e-06 ; 0.369878 -6.556982e-06 0.000000e+00 5.999050e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 330 361 C_GB_1_Protein_43 CA_GB_1_Protein_52 1 3.924593e-03 5.353486e-05 ; 0.488810 7.192711e-02 4.815355e-03 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 396 - C_GB_1_Protein_43 CE2_GB_1_Protein_52 1 0.000000e+00 2.923447e-06 ; 0.345800 -2.923447e-06 1.749800e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 402 C_GB_1_Protein_43 CA_GB_1_Protein_53 1 1.100807e-02 1.626684e-04 ; 0.495373 1.862340e-01 2.027698e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 407 C_GB_1_Protein_43 CB_GB_1_Protein_53 1 5.719740e-03 8.516310e-05 ; 0.495997 9.603755e-02 1.059872e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 408 - C_GB_1_Protein_43 CG2_GB_1_Protein_53 1 0.000000e+00 5.894697e-06 ; 0.366611 -5.894697e-06 6.835500e-05 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 330 410 C_GB_1_Protein_43 C_GB_1_Protein_53 1 5.287995e-03 3.118493e-05 ; 0.425052 2.241698e-01 7.016112e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 330 411 C_GB_1_Protein_43 O_GB_1_Protein_53 1 1.049237e-03 1.171567e-06 ; 0.322094 2.349199e-01 9.973826e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 330 412 C_GB_1_Protein_43 CA_GB_1_Protein_54 1 1.090475e-02 1.288217e-04 ; 0.477231 2.307716e-01 8.707859e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 414 C_GB_1_Protein_43 CB_GB_1_Protein_54 1 8.318895e-03 1.219806e-04 ; 0.494733 1.418340e-01 4.742979e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 330 415 - C_GB_1_Protein_43 CG1_GB_1_Protein_54 1 0.000000e+00 5.075408e-06 ; 0.362067 -5.075408e-06 2.592300e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 330 416 C_GB_1_Protein_43 CG2_GB_1_Protein_54 1 5.110188e-03 4.375000e-05 ; 0.452297 1.492230e-01 6.040225e-02 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 330 417 O_GB_1_Protein_43 O_GB_1_Protein_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 331 O_GB_1_Protein_43 CB_GB_1_Protein_44 1 0.000000e+00 8.360098e-07 ; 0.311543 -8.360098e-07 1.000000e+00 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 331 334 @@ -11391,18 +15491,34 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 O_GB_1_Protein_43 N_GB_1_Protein_45 1 0.000000e+00 4.119929e-06 ; 0.355829 -4.119929e-06 2.696725e-01 8.523330e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 331 339 O_GB_1_Protein_43 CA_GB_1_Protein_45 1 0.000000e+00 2.387935e-05 ; 0.411941 -2.387935e-05 7.702887e-02 6.996040e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 331 340 O_GB_1_Protein_43 CB_GB_1_Protein_45 1 0.000000e+00 1.635090e-05 ; 0.399143 -1.635090e-05 1.337911e-02 2.836500e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 331 341 - O_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 350 - O_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 331 355 - O_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 331 356 - O_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 358 - O_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 331 363 - O_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 331 364 + O_GB_1_Protein_43 CG_GB_1_Protein_45 1 0.000000e+00 9.688682e-07 ; 0.315395 -9.688682e-07 0.000000e+00 1.279986e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 342 + O_GB_1_Protein_43 CD1_GB_1_Protein_45 1 0.000000e+00 3.028544e-06 ; 0.346819 -3.028544e-06 0.000000e+00 1.392107e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 343 + O_GB_1_Protein_43 CD2_GB_1_Protein_45 1 0.000000e+00 3.393363e-06 ; 0.350122 -3.393363e-06 0.000000e+00 1.486975e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 344 + O_GB_1_Protein_43 CE1_GB_1_Protein_45 1 0.000000e+00 1.764994e-06 ; 0.331560 -1.764994e-06 0.000000e+00 1.121088e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 345 + O_GB_1_Protein_43 CE2_GB_1_Protein_45 1 0.000000e+00 2.312347e-06 ; 0.339108 -2.312347e-06 0.000000e+00 1.231225e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 346 + O_GB_1_Protein_43 CZ_GB_1_Protein_45 1 0.000000e+00 1.383926e-06 ; 0.324907 -1.383926e-06 0.000000e+00 7.910641e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 347 + O_GB_1_Protein_43 OH_GB_1_Protein_45 1 0.000000e+00 2.972838e-07 ; 0.285823 -2.972838e-07 0.000000e+00 9.561455e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 331 348 + O_GB_1_Protein_43 C_GB_1_Protein_45 1 0.000000e+00 6.224127e-07 ; 0.303976 -6.224127e-07 0.000000e+00 4.312668e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 349 + O_GB_1_Protein_43 O_GB_1_Protein_45 1 0.000000e+00 9.062396e-06 ; 0.379988 -9.062396e-06 0.000000e+00 1.251467e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 331 350 + O_GB_1_Protein_43 N_GB_1_Protein_46 1 0.000000e+00 3.874117e-07 ; 0.292201 -3.874117e-07 0.000000e+00 1.318238e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 331 351 + O_GB_1_Protein_43 CA_GB_1_Protein_46 1 0.000000e+00 3.486394e-06 ; 0.350912 -3.486394e-06 0.000000e+00 1.819853e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 331 352 + O_GB_1_Protein_43 CB_GB_1_Protein_46 1 0.000000e+00 3.614635e-06 ; 0.351970 -3.614635e-06 0.000000e+00 1.302165e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 331 353 + O_GB_1_Protein_43 CG_GB_1_Protein_46 1 0.000000e+00 4.645345e-07 ; 0.296655 -4.645345e-07 0.000000e+00 7.571657e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 354 + O_GB_1_Protein_43 OD1_GB_1_Protein_46 1 0.000000e+00 8.095814e-06 ; 0.376434 -8.095814e-06 0.000000e+00 2.302826e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 331 355 + O_GB_1_Protein_43 OD2_GB_1_Protein_46 1 0.000000e+00 7.947229e-06 ; 0.375853 -7.947229e-06 0.000000e+00 1.989581e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 331 356 + O_GB_1_Protein_43 C_GB_1_Protein_46 1 0.000000e+00 9.704450e-07 ; 0.315438 -9.704450e-07 0.000000e+00 1.737850e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 357 + O_GB_1_Protein_43 O_GB_1_Protein_46 1 0.000000e+00 2.215628e-05 ; 0.409378 -2.215628e-05 0.000000e+00 7.221222e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 331 358 + O_GB_1_Protein_43 N_GB_1_Protein_47 1 0.000000e+00 4.848551e-07 ; 0.297715 -4.848551e-07 0.000000e+00 4.951200e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 331 359 + O_GB_1_Protein_43 CA_GB_1_Protein_47 1 0.000000e+00 4.638385e-06 ; 0.359361 -4.638385e-06 0.000000e+00 1.122950e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 331 360 + O_GB_1_Protein_43 CB_GB_1_Protein_47 1 0.000000e+00 2.245719e-06 ; 0.338283 -2.245719e-06 0.000000e+00 1.100682e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 331 361 + O_GB_1_Protein_43 CG_GB_1_Protein_47 1 0.000000e+00 8.624805e-07 ; 0.312353 -8.624805e-07 0.000000e+00 6.368125e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 362 + O_GB_1_Protein_43 OD1_GB_1_Protein_47 1 0.000000e+00 2.979345e-06 ; 0.346346 -2.979345e-06 0.000000e+00 2.618385e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 331 363 + O_GB_1_Protein_43 OD2_GB_1_Protein_47 1 0.000000e+00 2.969397e-06 ; 0.346249 -2.969397e-06 0.000000e+00 2.537192e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 331 364 O_GB_1_Protein_43 O_GB_1_Protein_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 366 O_GB_1_Protein_43 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 371 O_GB_1_Protein_43 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 378 O_GB_1_Protein_43 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 387 O_GB_1_Protein_43 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 394 - O_GB_1_Protein_43 CE2_GB_1_Protein_52 1 0.000000e+00 8.471704e-07 ; 0.311887 -8.471704e-07 3.791500e-04 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 331 402 O_GB_1_Protein_43 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 405 O_GB_1_Protein_43 O_GB_1_Protein_53 1 5.377045e-03 3.185953e-05 ; 0.425385 2.268757e-01 7.665649e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 331 412 O_GB_1_Protein_43 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 331 419 @@ -11413,9 +15529,19 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 O_GB_1_Protein_43 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 331 436 N_GB_1_Protein_44 CA_GB_1_Protein_45 1 0.000000e+00 1.156232e-05 ; 0.387781 -1.156232e-05 9.999885e-01 9.998880e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 340 N_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 2.253799e-05 ; 0.409961 -2.253799e-05 2.396756e-02 1.926360e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 332 341 + N_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 7.502897e-07 ; 0.308747 -7.502897e-07 0.000000e+00 1.012766e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 342 + N_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 1.673179e-06 ; 0.330087 -1.673179e-06 0.000000e+00 2.339526e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 343 + N_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 1.017968e-06 ; 0.316697 -1.017968e-06 0.000000e+00 2.707910e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 344 + N_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 1.922628e-06 ; 0.333932 -1.922628e-06 0.000000e+00 3.786882e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 345 + N_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 1.883738e-06 ; 0.333364 -1.883738e-06 0.000000e+00 3.105755e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 346 + N_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 9.237455e-07 ; 0.314144 -9.237455e-07 0.000000e+00 2.854382e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 349 + N_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 2.468165e-07 ; 0.281426 -2.468165e-07 0.000000e+00 1.162622e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 332 350 + N_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 1.056030e-06 ; 0.317668 -1.056030e-06 0.000000e+00 2.239022e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 332 351 + N_GB_1_Protein_44 CA_GB_1_Protein_46 1 0.000000e+00 8.146235e-06 ; 0.376628 -8.146235e-06 0.000000e+00 8.172100e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 352 + N_GB_1_Protein_44 CB_GB_1_Protein_46 1 0.000000e+00 3.863012e-06 ; 0.353924 -3.863012e-06 0.000000e+00 6.765700e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 332 353 + N_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 4.021831e-07 ; 0.293113 -4.021831e-07 0.000000e+00 5.998925e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 332 355 + N_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 4.143332e-07 ; 0.293841 -4.143332e-07 0.000000e+00 7.629800e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 332 356 N_GB_1_Protein_44 CA_GB_1_Protein_52 1 6.908651e-03 7.504919e-05 ; 0.470607 1.589939e-01 8.315799e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 396 - N_GB_1_Protein_44 CB_GB_1_Protein_52 1 0.000000e+00 4.215291e-06 ; 0.356508 -4.215291e-06 1.481350e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 332 397 - N_GB_1_Protein_44 CD2_GB_1_Protein_52 1 0.000000e+00 1.599884e-06 ; 0.328857 -1.599884e-06 2.866600e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 332 400 N_GB_1_Protein_44 N_GB_1_Protein_53 1 2.849446e-03 9.482199e-06 ; 0.386389 2.140681e-01 5.041312e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 332 406 N_GB_1_Protein_44 CA_GB_1_Protein_53 1 5.356339e-03 3.052970e-05 ; 0.422645 2.349381e-01 9.979771e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 407 N_GB_1_Protein_44 CB_GB_1_Protein_53 1 6.851485e-03 5.066051e-05 ; 0.441382 2.316540e-01 8.962963e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 408 @@ -11425,18 +15551,33 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 N_GB_1_Protein_44 CA_GB_1_Protein_54 1 8.063454e-03 7.071505e-05 ; 0.454114 2.298637e-01 8.452984e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 414 N_GB_1_Protein_44 CB_GB_1_Protein_54 1 3.920716e-03 4.435555e-05 ; 0.473802 8.664090e-02 7.793290e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 415 N_GB_1_Protein_44 CG2_GB_1_Protein_54 1 3.155363e-03 2.043065e-05 ; 0.431723 1.218306e-01 2.464845e-02 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 332 417 - N_GB_1_Protein_44 CB_GB_1_Protein_55 1 0.000000e+00 1.254327e-05 ; 0.390422 -1.254327e-05 2.952500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 332 422 CA_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 2.788198e-05 ; 0.417295 -2.788198e-05 9.999904e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 333 341 CA_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 1.215294e-05 ; 0.389395 -1.215294e-05 2.849275e-03 6.087316e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 342 + CA_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 1.709294e-05 ; 0.400622 -1.709294e-05 0.000000e+00 3.524041e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 343 + CA_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 1.627547e-05 ; 0.398989 -1.627547e-05 0.000000e+00 3.665138e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 344 + CA_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 1.122532e-05 ; 0.386827 -1.122532e-05 0.000000e+00 1.220528e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 345 + CA_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 1.108768e-05 ; 0.386429 -1.108768e-05 0.000000e+00 1.216047e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 346 + CA_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 7.586045e-06 ; 0.374399 -7.586045e-06 0.000000e+00 1.958468e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 347 CA_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 1.421689e-05 ; 0.394518 -1.421689e-05 9.999937e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 349 CA_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 8.156508e-06 ; 0.376668 -8.156508e-06 8.622309e-01 6.696488e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 333 350 CA_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 3.803547e-05 ; 0.428235 -3.803547e-05 2.015008e-01 4.630697e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 333 351 CA_GB_1_Protein_44 CA_GB_1_Protein_46 1 0.000000e+00 3.183269e-04 ; 0.511179 -3.183269e-04 1.087738e-01 4.334239e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 352 - CA_GB_1_Protein_44 CB_GB_1_Protein_46 1 0.000000e+00 3.556450e-05 ; 0.425845 -3.556450e-05 4.220500e-05 9.081532e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 333 353 + CA_GB_1_Protein_44 CB_GB_1_Protein_46 1 0.000000e+00 2.570334e-05 ; 0.414476 -2.570334e-05 4.220500e-05 9.081532e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 333 353 CA_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 8.137532e-06 ; 0.376595 -8.137532e-06 7.777775e-04 3.529890e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 354 - CA_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 2.901995e-06 ; 0.345588 -2.901995e-06 3.021275e-04 2.353100e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 355 - CA_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 2.808033e-06 ; 0.344641 -2.808033e-06 2.568975e-04 2.344216e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 356 - CA_GB_1_Protein_44 O_GB_1_Protein_51 1 0.000000e+00 5.018617e-06 ; 0.361728 -5.018617e-06 9.224000e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 333 394 + CA_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 2.720462e-06 ; 0.343732 -2.720462e-06 3.021275e-04 2.353100e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 355 + CA_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 2.555591e-06 ; 0.341946 -2.555591e-06 2.568975e-04 2.344216e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 356 + CA_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 7.261632e-06 ; 0.373038 -7.261632e-06 0.000000e+00 1.673016e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 357 + CA_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 2.942689e-06 ; 0.345989 -2.942689e-06 0.000000e+00 2.992778e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 333 358 + CA_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 9.112085e-06 ; 0.380162 -9.112085e-06 0.000000e+00 2.178398e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 333 359 + CA_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 3.239971e-05 ; 0.422550 -3.239971e-05 0.000000e+00 8.577495e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 360 + CA_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 2.109930e-05 ; 0.407714 -2.109930e-05 0.000000e+00 8.184195e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 333 361 + CA_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 1.678214e-05 ; 0.400010 -1.678214e-05 0.000000e+00 4.120405e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 362 + CA_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 4.082458e-06 ; 0.355558 -4.082458e-06 0.000000e+00 2.376192e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 363 + CA_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 4.309772e-06 ; 0.357167 -4.309772e-06 0.000000e+00 3.996320e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 333 364 + CA_GB_1_Protein_44 C_GB_1_Protein_47 1 0.000000e+00 1.360427e-05 ; 0.393073 -1.360427e-05 0.000000e+00 6.336350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 365 + CA_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 4.638049e-06 ; 0.359359 -4.638049e-06 0.000000e+00 1.122252e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 333 366 + CA_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 7.520677e-05 ; 0.453268 -7.520677e-05 0.000000e+00 1.419497e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 368 + CA_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 2.809367e-05 ; 0.417559 -2.809367e-05 0.000000e+00 1.876182e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 333 369 CA_GB_1_Protein_44 CA_GB_1_Protein_52 1 1.757406e-02 3.285890e-04 ; 0.515185 2.349800e-01 9.993473e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 396 CA_GB_1_Protein_44 CB_GB_1_Protein_52 1 1.473041e-02 3.407683e-04 ; 0.533794 1.591881e-01 8.368810e-02 0.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 333 397 CA_GB_1_Protein_44 CD2_GB_1_Protein_52 1 7.471308e-03 1.014146e-04 ; 0.488409 1.376045e-01 4.129969e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 400 @@ -11449,11 +15590,15 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 CA_GB_1_Protein_44 C_GB_1_Protein_53 1 5.927130e-03 3.737463e-05 ; 0.429822 2.349914e-01 9.997186e-01 7.950000e-07 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 333 411 CA_GB_1_Protein_44 O_GB_1_Protein_53 1 1.265270e-03 1.703094e-06 ; 0.332284 2.350000e-01 1.000000e+00 1.967025e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 333 412 CA_GB_1_Protein_44 CA_GB_1_Protein_54 1 2.659859e-02 7.971620e-04 ; 0.557333 2.218762e-01 6.508813e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 414 - CA_GB_1_Protein_44 N_GB_1_Protein_55 1 0.000000e+00 1.197955e-05 ; 0.388929 -1.197955e-05 5.232500e-06 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 333 420 - CA_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 7.364833e-05 ; 0.452477 -7.364833e-05 1.771125e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 333 421 - CA_GB_1_Protein_44 OG1_GB_1_Protein_55 1 0.000000e+00 6.038713e-06 ; 0.367349 -6.038713e-06 3.048575e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 333 423 CB_GB_1_Protein_44 CA_GB_1_Protein_45 1 0.000000e+00 4.568277e-05 ; 0.434823 -4.568277e-05 9.999906e-01 9.999882e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 340 CB_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 4.011512e-05 ; 0.430139 -4.011512e-05 9.764263e-01 9.340880e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 334 341 + CB_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 1.163623e-05 ; 0.387987 -1.163623e-05 0.000000e+00 9.539234e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 342 + CB_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 1.710664e-05 ; 0.400649 -1.710664e-05 0.000000e+00 8.517567e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 343 + CB_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 1.390878e-05 ; 0.393799 -1.390878e-05 0.000000e+00 8.080818e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 344 + CB_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 1.119572e-05 ; 0.386742 -1.119572e-05 0.000000e+00 3.437195e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 345 + CB_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 1.058696e-05 ; 0.384944 -1.058696e-05 0.000000e+00 3.828344e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 346 + CB_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 8.429596e-06 ; 0.377703 -8.429596e-06 0.000000e+00 1.672132e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 347 + CB_GB_1_Protein_44 OH_GB_1_Protein_45 1 0.000000e+00 6.421940e-06 ; 0.369237 -6.421940e-06 0.000000e+00 1.148215e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 334 348 CB_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 1.330957e-05 ; 0.392356 -1.330957e-05 9.996322e-01 7.773537e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 349 CB_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 1.299598e-05 ; 0.391577 -1.299598e-05 5.139169e-01 3.678288e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 350 CB_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 4.914570e-05 ; 0.437479 -4.914570e-05 5.880518e-02 1.867421e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 334 351 @@ -11462,7 +15607,29 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 CB_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 5.111716e-05 ; 0.438915 -5.111716e-05 4.148157e-02 6.080307e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 354 CB_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 6.342020e-05 ; 0.446875 -6.342020e-05 2.327333e-02 4.051331e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 334 355 CB_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 1.901687e-05 ; 0.404199 -1.901687e-05 2.348653e-02 4.312855e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 334 356 - CB_GB_1_Protein_44 O_GB_1_Protein_51 1 0.000000e+00 7.823546e-06 ; 0.375362 -7.823546e-06 5.125000e-07 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 394 + CB_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 9.965803e-06 ; 0.383009 -9.965803e-06 0.000000e+00 4.145457e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 357 + CB_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 6.041248e-06 ; 0.367362 -6.041248e-06 0.000000e+00 5.444483e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 358 + CB_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 9.739288e-06 ; 0.382276 -9.739288e-06 0.000000e+00 4.117607e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 334 359 + CB_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 4.678522e-05 ; 0.435688 -4.678522e-05 0.000000e+00 2.203465e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 360 + CB_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 8.205855e-05 ; 0.456573 -8.205855e-05 0.000000e+00 1.106494e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 334 361 + CB_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 9.697559e-06 ; 0.382139 -9.697559e-06 0.000000e+00 9.148835e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 362 + CB_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 4.316567e-06 ; 0.357214 -4.316567e-06 0.000000e+00 5.251465e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 334 363 + CB_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 2.900912e-06 ; 0.345577 -2.900912e-06 0.000000e+00 6.579442e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 334 364 + CB_GB_1_Protein_44 C_GB_1_Protein_47 1 0.000000e+00 1.563217e-05 ; 0.397651 -1.563217e-05 0.000000e+00 2.092685e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 365 + CB_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 5.113946e-06 ; 0.362296 -5.113946e-06 0.000000e+00 2.708457e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 366 + CB_GB_1_Protein_44 N_GB_1_Protein_48 1 0.000000e+00 7.744750e-06 ; 0.375045 -7.744750e-06 0.000000e+00 5.436700e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 334 367 + CB_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 8.343692e-05 ; 0.457207 -8.343692e-05 0.000000e+00 3.727265e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 368 + CB_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 1.353854e-05 ; 0.392914 -1.353854e-05 0.000000e+00 5.630362e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 334 369 + CB_GB_1_Protein_44 O_GB_1_Protein_48 1 0.000000e+00 4.236488e-06 ; 0.356657 -4.236488e-06 0.000000e+00 5.336125e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 371 + CB_GB_1_Protein_44 CA_GB_1_Protein_49 1 0.000000e+00 7.741786e-05 ; 0.454363 -7.741786e-05 0.000000e+00 1.839800e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 373 + CB_GB_1_Protein_44 CB_GB_1_Protein_49 1 0.000000e+00 7.936547e-05 ; 0.455305 -7.936547e-05 0.000000e+00 2.311982e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 374 + CB_GB_1_Protein_44 OG1_GB_1_Protein_49 1 0.000000e+00 6.136275e-06 ; 0.367840 -6.136275e-06 0.000000e+00 7.828900e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 334 375 + CB_GB_1_Protein_44 CG2_GB_1_Protein_49 1 0.000000e+00 2.839893e-05 ; 0.417935 -2.839893e-05 0.000000e+00 2.071190e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 334 376 + CB_GB_1_Protein_44 CG_GB_1_Protein_50 1 0.000000e+00 3.293518e-05 ; 0.423128 -3.293518e-05 0.000000e+00 6.001025e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 334 382 + CB_GB_1_Protein_44 CD_GB_1_Protein_50 1 0.000000e+00 3.293037e-05 ; 0.423123 -3.293037e-05 0.000000e+00 5.994050e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 334 383 + CB_GB_1_Protein_44 CE_GB_1_Protein_50 1 0.000000e+00 3.470329e-05 ; 0.424976 -3.470329e-05 0.000000e+00 9.200775e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 334 384 + CB_GB_1_Protein_44 NZ_GB_1_Protein_50 1 0.000000e+00 1.474959e-05 ; 0.395729 -1.474959e-05 0.000000e+00 1.249220e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 334 385 + CB_GB_1_Protein_44 CG2_GB_1_Protein_51 1 0.000000e+00 2.457435e-05 ; 0.412927 -2.457435e-05 0.000000e+00 6.000250e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 334 392 CB_GB_1_Protein_44 CA_GB_1_Protein_52 1 2.464029e-02 7.465471e-04 ; 0.558344 2.033174e-01 3.546253e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 396 CB_GB_1_Protein_44 C_GB_1_Protein_52 1 6.479545e-03 9.563697e-05 ; 0.495276 1.097497e-01 1.660013e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 404 CB_GB_1_Protein_44 N_GB_1_Protein_53 1 6.487517e-03 4.622956e-05 ; 0.438672 2.276026e-01 7.850163e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 334 406 @@ -11473,24 +15640,41 @@ CH2_GB_1_Protein_43 CG2_GB_1_Protein_54 1 1.681313e-03 3.043157e-06 ; 0.3490 CB_GB_1_Protein_44 C_GB_1_Protein_53 1 6.423267e-03 4.409726e-05 ; 0.435956 2.339055e-01 9.648196e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 411 CB_GB_1_Protein_44 O_GB_1_Protein_53 1 1.338605e-03 1.906393e-06 ; 0.335423 2.349810e-01 9.993773e-01 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 334 412 CB_GB_1_Protein_44 CA_GB_1_Protein_54 1 2.304876e-02 6.957438e-04 ; 0.557999 1.908912e-01 2.361482e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 414 - CB_GB_1_Protein_44 CB_GB_1_Protein_54 1 0.000000e+00 1.151609e-04 ; 0.469651 -1.151609e-04 1.360000e-06 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 415 - CB_GB_1_Protein_44 C_GB_1_Protein_54 1 0.000000e+00 2.128402e-05 ; 0.408010 -2.128402e-05 3.582500e-06 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 334 418 - CB_GB_1_Protein_44 N_GB_1_Protein_55 1 0.000000e+00 8.435321e-06 ; 0.377724 -8.435321e-06 1.910800e-04 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 334 420 CB_GB_1_Protein_44 CB_GB_1_Protein_55 1 8.199876e-03 1.603543e-04 ; 0.519054 1.048272e-01 1.413057e-02 5.810750e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 334 422 CB_GB_1_Protein_44 CG2_GB_1_Protein_55 1 2.914342e-03 2.454269e-05 ; 0.451056 8.651651e-02 7.761635e-03 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 334 424 OG1_GB_1_Protein_44 O_GB_1_Protein_44 1 0.000000e+00 1.600096e-06 ; 0.328861 -1.600096e-06 6.254224e-01 7.582763e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 335 338 OG1_GB_1_Protein_44 N_GB_1_Protein_45 1 0.000000e+00 3.784031e-07 ; 0.291628 -3.784031e-07 5.418235e-01 6.719727e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 339 OG1_GB_1_Protein_44 CA_GB_1_Protein_45 1 0.000000e+00 4.195979e-06 ; 0.356371 -4.195979e-06 4.622902e-01 4.842509e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 340 OG1_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 1.786292e-05 ; 0.402096 -1.786292e-05 1.240886e-02 4.810421e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 335 341 +OG1_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 1.078272e-06 ; 0.318220 -1.078272e-06 0.000000e+00 2.137883e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 342 +OG1_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 2.465965e-06 ; 0.340930 -2.465965e-06 0.000000e+00 2.495893e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 343 +OG1_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 3.188986e-06 ; 0.348314 -3.188986e-06 0.000000e+00 2.321118e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 344 +OG1_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 1.960032e-06 ; 0.334469 -1.960032e-06 0.000000e+00 1.573328e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 345 +OG1_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 3.097681e-06 ; 0.347472 -3.097681e-06 0.000000e+00 1.677335e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 346 +OG1_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 1.805506e-06 ; 0.332187 -1.805506e-06 0.000000e+00 9.588540e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 347 +OG1_GB_1_Protein_44 OH_GB_1_Protein_45 1 0.000000e+00 5.754593e-07 ; 0.301996 -5.754593e-07 0.000000e+00 1.413760e-03 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 335 348 OG1_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 3.427435e-06 ; 0.350413 -3.427435e-06 1.964772e-01 8.812260e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 349 OG1_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 3.478176e-06 ; 0.350843 -3.478176e-06 1.406791e-01 6.993424e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 335 350 -OG1_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 8.949249e-07 ; 0.313316 -8.949249e-07 1.893450e-04 2.803365e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 351 -OG1_GB_1_Protein_44 CA_GB_1_Protein_46 1 0.000000e+00 5.909993e-06 ; 0.366690 -5.909993e-06 2.452000e-04 3.993079e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 352 -OG1_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 1.807592e-06 ; 0.332219 -1.807592e-06 2.503725e-04 1.475087e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 354 -OG1_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 7.517689e-07 ; 0.308797 -7.517689e-07 4.299550e-04 1.410534e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 355 -OG1_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 8.701726e-07 ; 0.312584 -8.701726e-07 2.711900e-04 1.458393e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 356 -OG1_GB_1_Protein_44 CA_GB_1_Protein_52 1 0.000000e+00 6.201906e-06 ; 0.368166 -6.201906e-06 2.449525e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 396 -OG1_GB_1_Protein_44 C_GB_1_Protein_52 1 0.000000e+00 1.797083e-06 ; 0.332058 -1.797083e-06 5.555000e-06 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 404 +OG1_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 8.188653e-07 ; 0.311005 -8.188653e-07 1.893450e-04 2.803365e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 351 +OG1_GB_1_Protein_44 CA_GB_1_Protein_46 1 0.000000e+00 5.444578e-06 ; 0.364192 -5.444578e-06 2.452000e-04 3.993079e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 352 +OG1_GB_1_Protein_44 CB_GB_1_Protein_46 1 0.000000e+00 8.223958e-06 ; 0.376927 -8.223958e-06 0.000000e+00 2.479648e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 335 353 +OG1_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 1.718030e-06 ; 0.330816 -1.718030e-06 2.503725e-04 1.475087e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 354 +OG1_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 7.493839e-07 ; 0.308716 -7.493839e-07 4.299550e-04 1.410534e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 355 +OG1_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 8.501567e-07 ; 0.311979 -8.501567e-07 2.711900e-04 1.458393e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 356 +OG1_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 7.671093e-07 ; 0.309318 -7.671093e-07 0.000000e+00 1.117579e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 357 +OG1_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 1.524331e-06 ; 0.327534 -1.524331e-06 0.000000e+00 2.164451e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 335 358 +OG1_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 6.902319e-07 ; 0.306608 -6.902319e-07 0.000000e+00 6.293400e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 359 +OG1_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 2.641830e-06 ; 0.342893 -2.641830e-06 0.000000e+00 5.469923e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 360 +OG1_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 3.462076e-06 ; 0.350707 -3.462076e-06 0.000000e+00 2.982700e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 335 361 +OG1_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 1.368607e-06 ; 0.324606 -1.368607e-06 0.000000e+00 2.105195e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 362 +OG1_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 3.486771e-07 ; 0.289647 -3.486771e-07 0.000000e+00 1.902097e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 363 +OG1_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 3.533972e-07 ; 0.289971 -3.533972e-07 0.000000e+00 2.151872e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 335 364 +OG1_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 3.883091e-07 ; 0.292257 -3.883091e-07 0.000000e+00 7.750725e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 335 366 +OG1_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 6.126782e-06 ; 0.367792 -6.126782e-06 0.000000e+00 7.729900e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 368 +OG1_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 2.477430e-06 ; 0.341062 -2.477430e-06 0.000000e+00 2.015902e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 335 369 +OG1_GB_1_Protein_44 CB_GB_1_Protein_49 1 0.000000e+00 6.020074e-06 ; 0.367254 -6.020074e-06 0.000000e+00 6.699550e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 374 +OG1_GB_1_Protein_44 OG1_GB_1_Protein_49 1 0.000000e+00 5.135331e-07 ; 0.299144 -5.135331e-07 0.000000e+00 5.473800e-04 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 335 375 +OG1_GB_1_Protein_44 NZ_GB_1_Protein_50 1 0.000000e+00 1.234501e-06 ; 0.321828 -1.234501e-06 0.000000e+00 8.566400e-04 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 335 385 OG1_GB_1_Protein_44 N_GB_1_Protein_53 1 1.553194e-03 3.791192e-06 ; 0.366937 1.590801e-01 8.339291e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 406 OG1_GB_1_Protein_44 CA_GB_1_Protein_53 1 2.328991e-03 7.016135e-06 ; 0.380033 1.932758e-01 2.553128e-01 1.172125e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 407 OG1_GB_1_Protein_44 CB_GB_1_Protein_53 1 1.004887e-03 1.200315e-06 ; 0.325734 2.103192e-01 4.459331e-01 2.001000e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 408 @@ -11498,12 +15682,17 @@ OG1_GB_1_Protein_44 OG1_GB_1_Protein_53 1 2.874125e-04 1.337804e-07 ; 0.2783 OG1_GB_1_Protein_44 CG2_GB_1_Protein_53 1 1.214611e-03 1.945335e-06 ; 0.342053 1.895922e-01 2.263213e-01 0.000000e+00 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 335 410 OG1_GB_1_Protein_44 C_GB_1_Protein_53 1 1.693120e-03 3.810617e-06 ; 0.362008 1.880704e-01 2.153274e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 335 411 OG1_GB_1_Protein_44 O_GB_1_Protein_53 1 3.699347e-04 1.653543e-07 ; 0.276513 2.069068e-01 3.988202e-01 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 335 412 -OG1_GB_1_Protein_44 N_GB_1_Protein_55 1 0.000000e+00 9.482810e-07 ; 0.314831 -9.482810e-07 1.666750e-05 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 335 420 -OG1_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 6.393020e-06 ; 0.369098 -6.393020e-06 1.895875e-04 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 335 421 CG2_GB_1_Protein_44 O_GB_1_Protein_44 1 0.000000e+00 2.671445e-06 ; 0.343212 -2.671445e-06 9.494609e-01 9.047031e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 338 CG2_GB_1_Protein_44 N_GB_1_Protein_45 1 0.000000e+00 2.141227e-06 ; 0.336942 -2.141227e-06 9.998864e-01 9.675772e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 336 339 CG2_GB_1_Protein_44 CA_GB_1_Protein_45 1 0.000000e+00 1.374813e-05 ; 0.393417 -1.374813e-05 9.362709e-01 6.560918e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 340 CG2_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 4.226566e-05 ; 0.432015 -4.226566e-05 1.213434e-01 1.232573e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 341 +CG2_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 4.008736e-06 ; 0.355018 -4.008736e-06 0.000000e+00 2.361417e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 342 +CG2_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 7.093009e-06 ; 0.372308 -7.093009e-06 0.000000e+00 2.288903e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 343 +CG2_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 1.203863e-05 ; 0.389088 -1.203863e-05 0.000000e+00 2.239082e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 344 +CG2_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 5.450190e-06 ; 0.364223 -5.450190e-06 0.000000e+00 1.539675e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 345 +CG2_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 6.083609e-06 ; 0.367576 -6.083609e-06 0.000000e+00 1.430308e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 346 +CG2_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 3.511630e-06 ; 0.351123 -3.511630e-06 0.000000e+00 1.014393e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 347 +CG2_GB_1_Protein_44 OH_GB_1_Protein_45 1 0.000000e+00 2.408071e-06 ; 0.340256 -2.408071e-06 0.000000e+00 1.559360e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 336 348 CG2_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 3.731875e-06 ; 0.352907 -3.731875e-06 5.837619e-01 2.197479e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 349 CG2_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 4.034441e-06 ; 0.355207 -4.034441e-06 4.301354e-01 1.423443e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 350 CG2_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 1.401533e-05 ; 0.394049 -1.401533e-05 1.685195e-01 6.800231e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 336 351 @@ -11512,7 +15701,28 @@ CG2_GB_1_Protein_44 CB_GB_1_Protein_46 1 0.000000e+00 1.069989e-04 ; 0.4667 CG2_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 8.899184e-06 ; 0.379413 -8.899184e-06 1.156493e-01 3.844295e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 354 CG2_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 3.548481e-06 ; 0.351428 -3.548481e-06 7.389352e-02 2.388511e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 336 355 CG2_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 3.576734e-06 ; 0.351661 -3.576734e-06 7.481435e-02 2.761568e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 336 356 -CG2_GB_1_Protein_44 O_GB_1_Protein_51 1 0.000000e+00 2.128011e-06 ; 0.336768 -2.128011e-06 1.883250e-05 1.825500e-05 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 394 +CG2_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 4.765575e-06 ; 0.360172 -4.765575e-06 0.000000e+00 1.723201e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 357 +CG2_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 1.091431e-05 ; 0.385922 -1.091431e-05 0.000000e+00 2.381185e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 358 +CG2_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 3.545577e-06 ; 0.351404 -3.545577e-06 0.000000e+00 4.342325e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 336 359 +CG2_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 1.765748e-05 ; 0.401708 -1.765748e-05 0.000000e+00 1.267829e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 360 +CG2_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 2.500530e-05 ; 0.413526 -2.500530e-05 0.000000e+00 9.248120e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 361 +CG2_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 5.249954e-06 ; 0.363089 -5.249954e-06 0.000000e+00 6.670265e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 362 +CG2_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 5.749449e-06 ; 0.365849 -5.749449e-06 0.000000e+00 5.473192e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 336 363 +CG2_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 2.947107e-06 ; 0.346032 -2.947107e-06 0.000000e+00 5.118475e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 336 364 +CG2_GB_1_Protein_44 C_GB_1_Protein_47 1 0.000000e+00 5.133590e-06 ; 0.362411 -5.133590e-06 0.000000e+00 8.880175e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 365 +CG2_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 1.722023e-06 ; 0.330880 -1.722023e-06 0.000000e+00 1.395147e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 366 +CG2_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 2.803584e-05 ; 0.417487 -2.803584e-05 0.000000e+00 1.841367e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 368 +CG2_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 1.087635e-05 ; 0.385810 -1.087635e-05 0.000000e+00 3.520597e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 336 369 +CG2_GB_1_Protein_44 O_GB_1_Protein_48 1 0.000000e+00 1.513003e-06 ; 0.327331 -1.513003e-06 0.000000e+00 4.791875e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 371 +CG2_GB_1_Protein_44 CA_GB_1_Protein_49 1 0.000000e+00 2.671933e-05 ; 0.415817 -2.671933e-05 0.000000e+00 1.202070e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 373 +CG2_GB_1_Protein_44 CB_GB_1_Protein_49 1 0.000000e+00 2.819155e-05 ; 0.417680 -2.819155e-05 0.000000e+00 1.936622e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 374 +CG2_GB_1_Protein_44 OG1_GB_1_Protein_49 1 0.000000e+00 2.131697e-06 ; 0.336817 -2.131697e-06 0.000000e+00 5.604850e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 336 375 +CG2_GB_1_Protein_44 CG2_GB_1_Protein_49 1 0.000000e+00 1.038412e-05 ; 0.384324 -1.038412e-05 0.000000e+00 2.266610e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 336 376 +CG2_GB_1_Protein_44 CB_GB_1_Protein_50 1 0.000000e+00 1.192510e-05 ; 0.388781 -1.192510e-05 0.000000e+00 5.997725e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 381 +CG2_GB_1_Protein_44 CG_GB_1_Protein_50 1 0.000000e+00 1.192399e-05 ; 0.388778 -1.192399e-05 0.000000e+00 5.993300e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 382 +CG2_GB_1_Protein_44 CD_GB_1_Protein_50 1 0.000000e+00 1.251148e-05 ; 0.390339 -1.251148e-05 0.000000e+00 8.871050e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 383 +CG2_GB_1_Protein_44 CE_GB_1_Protein_50 1 0.000000e+00 1.291261e-05 ; 0.391367 -1.291261e-05 0.000000e+00 1.159470e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 336 384 +CG2_GB_1_Protein_44 NZ_GB_1_Protein_50 1 0.000000e+00 5.314984e-06 ; 0.363462 -5.314984e-06 0.000000e+00 1.197685e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 336 385 CG2_GB_1_Protein_44 CA_GB_1_Protein_52 1 9.244771e-03 1.740835e-04 ; 0.515795 1.227368e-01 2.539025e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 396 CG2_GB_1_Protein_44 N_GB_1_Protein_53 1 3.012786e-03 1.176024e-05 ; 0.396803 1.929570e-01 2.526628e-01 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 336 406 CG2_GB_1_Protein_44 CA_GB_1_Protein_53 1 4.354476e-03 2.245436e-05 ; 0.415650 2.111112e-01 4.576401e-01 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 407 @@ -11521,11 +15731,13 @@ CG2_GB_1_Protein_44 OG1_GB_1_Protein_53 1 1.432979e-03 2.728145e-06 ; 0.3520 CG2_GB_1_Protein_44 CG2_GB_1_Protein_53 1 2.802104e-03 9.888273e-06 ; 0.390187 1.985126e-01 3.030334e-01 1.963500e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 336 410 CG2_GB_1_Protein_44 C_GB_1_Protein_53 1 2.930821e-03 1.097628e-05 ; 0.394074 1.956425e-01 2.758701e-01 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 336 411 CG2_GB_1_Protein_44 O_GB_1_Protein_53 1 7.799081e-04 7.507928e-07 ; 0.314229 2.025381e-01 3.456972e-01 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 336 412 -CG2_GB_1_Protein_44 N_GB_1_Protein_54 1 0.000000e+00 2.818671e-06 ; 0.344750 -2.818671e-06 3.700650e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 336 413 CG2_GB_1_Protein_44 CA_GB_1_Protein_54 1 9.704326e-03 1.844901e-04 ; 0.516616 1.276138e-01 2.978326e-02 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 414 -CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.426835 -3.656917e-05 7.167500e-06 0.000000e+00 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 336 421 C_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 3.165973e-05 ; 0.421738 -3.165973e-05 8.141945e-01 9.467787e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 342 C_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.562974e-02 5.011651e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 343 + C_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 5.493590e-06 ; 0.364464 -5.493590e-06 0.000000e+00 5.144443e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 344 + C_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 2.131568e-06 ; 0.336815 -2.131568e-06 0.000000e+00 9.207605e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 345 + C_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 2.139470e-06 ; 0.336919 -2.139470e-06 0.000000e+00 9.864905e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 346 + C_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 1.179804e-06 ; 0.320615 -1.179804e-06 0.000000e+00 8.587432e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 347 C_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 3.860765e-06 ; 0.353907 -3.860765e-06 9.983233e-01 8.859316e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 337 350 C_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 1.446389e-05 ; 0.395085 -1.446389e-05 9.849948e-01 9.400463e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 337 351 C_GB_1_Protein_44 CA_GB_1_Protein_46 1 0.000000e+00 3.776638e-05 ; 0.427982 -3.776638e-05 5.844883e-01 7.568976e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 337 352 @@ -11533,8 +15745,18 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 C_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 1.405238e-06 ; 0.325321 -1.405238e-06 1.571167e-03 4.304314e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 354 C_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 4.035027e-07 ; 0.293193 -4.035027e-07 8.978275e-04 2.738623e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 337 355 C_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 5.298499e-07 ; 0.299925 -5.298499e-07 5.263950e-04 2.554104e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 337 356 + C_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 1.673372e-06 ; 0.330090 -1.673372e-06 0.000000e+00 2.790885e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 357 + C_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 6.481369e-07 ; 0.305004 -6.481369e-07 0.000000e+00 2.924790e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 337 358 + C_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 1.914418e-06 ; 0.333813 -1.914418e-06 0.000000e+00 3.631635e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 337 359 + C_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 5.626032e-06 ; 0.365188 -5.626032e-06 0.000000e+00 4.589595e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 337 360 + C_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 8.047900e-06 ; 0.376247 -8.047900e-06 0.000000e+00 3.665647e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 337 361 + C_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 3.083925e-06 ; 0.347343 -3.083925e-06 0.000000e+00 1.924165e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 362 + C_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 7.724665e-07 ; 0.309497 -7.724665e-07 0.000000e+00 1.495092e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 337 363 + C_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 7.765444e-07 ; 0.309633 -7.765444e-07 0.000000e+00 1.566792e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 337 364 + C_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 9.399667e-07 ; 0.314600 -9.399667e-07 0.000000e+00 1.308970e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 337 366 + C_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 1.392753e-05 ; 0.393843 -1.392753e-05 0.000000e+00 7.665650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 337 368 + C_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 5.279428e-06 ; 0.363258 -5.279428e-06 0.000000e+00 1.125827e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 337 369 C_GB_1_Protein_44 O_GB_1_Protein_51 1 2.514266e-03 8.005299e-06 ; 0.383555 1.974172e-01 2.923638e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 337 394 - C_GB_1_Protein_44 N_GB_1_Protein_52 1 0.000000e+00 3.048721e-06 ; 0.347011 -3.048721e-06 1.775000e-07 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 337 395 C_GB_1_Protein_44 CA_GB_1_Protein_52 1 4.126270e-03 1.811288e-05 ; 0.404643 2.350000e-01 1.000000e+00 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 337 396 C_GB_1_Protein_44 CB_GB_1_Protein_52 1 7.568351e-03 6.797257e-05 ; 0.455920 2.106730e-01 4.511258e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 337 397 C_GB_1_Protein_44 CD2_GB_1_Protein_52 1 3.932501e-03 2.026275e-05 ; 0.415596 1.908004e-01 2.354478e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 337 400 @@ -11550,6 +15772,10 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 O_GB_1_Protein_44 CB_GB_1_Protein_45 1 0.000000e+00 7.853422e-06 ; 0.375481 -7.853422e-06 9.999989e-01 9.998244e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 338 341 O_GB_1_Protein_44 CG_GB_1_Protein_45 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.950593e-02 3.921120e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 342 O_GB_1_Protein_44 CD1_GB_1_Protein_45 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.267150e-03 2.062800e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 343 + O_GB_1_Protein_44 CD2_GB_1_Protein_45 1 0.000000e+00 3.626635e-06 ; 0.352067 -3.626635e-06 0.000000e+00 2.190546e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 344 + O_GB_1_Protein_44 CE1_GB_1_Protein_45 1 0.000000e+00 8.105777e-07 ; 0.310742 -8.105777e-07 0.000000e+00 3.569269e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 345 + O_GB_1_Protein_44 CE2_GB_1_Protein_45 1 0.000000e+00 7.335433e-07 ; 0.308167 -7.335433e-07 0.000000e+00 3.888869e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 346 + O_GB_1_Protein_44 CZ_GB_1_Protein_45 1 0.000000e+00 4.338083e-07 ; 0.294968 -4.338083e-07 0.000000e+00 1.023004e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 347 O_GB_1_Protein_44 C_GB_1_Protein_45 1 0.000000e+00 3.212420e-06 ; 0.348527 -3.212420e-06 9.999421e-01 9.787717e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 349 O_GB_1_Protein_44 O_GB_1_Protein_45 1 0.000000e+00 4.409018e-05 ; 0.433539 -4.409018e-05 9.567263e-01 8.532701e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 338 350 O_GB_1_Protein_44 N_GB_1_Protein_46 1 0.000000e+00 4.301193e-06 ; 0.357108 -4.301193e-06 4.949877e-01 5.834239e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 338 351 @@ -11558,15 +15784,21 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 O_GB_1_Protein_44 CG_GB_1_Protein_46 1 0.000000e+00 7.427464e-07 ; 0.308487 -7.427464e-07 1.496147e-03 9.966032e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 354 O_GB_1_Protein_44 OD1_GB_1_Protein_46 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 2.973541e-02 2.006467e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 338 355 O_GB_1_Protein_44 OD2_GB_1_Protein_46 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 3.223648e-02 1.989696e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 338 356 - O_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 358 - O_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 338 363 - O_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 338 364 - O_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 366 + O_GB_1_Protein_44 C_GB_1_Protein_46 1 0.000000e+00 5.257013e-07 ; 0.299729 -5.257013e-07 0.000000e+00 1.650524e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 357 + O_GB_1_Protein_44 O_GB_1_Protein_46 1 0.000000e+00 1.341564e-05 ; 0.392616 -1.341564e-05 0.000000e+00 6.679362e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 338 358 + O_GB_1_Protein_44 N_GB_1_Protein_47 1 0.000000e+00 6.092255e-07 ; 0.303434 -6.092255e-07 0.000000e+00 3.631647e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 338 359 + O_GB_1_Protein_44 CA_GB_1_Protein_47 1 0.000000e+00 3.259360e-06 ; 0.348948 -3.259360e-06 0.000000e+00 5.914198e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 338 360 + O_GB_1_Protein_44 CB_GB_1_Protein_47 1 0.000000e+00 2.591879e-06 ; 0.342348 -2.591879e-06 0.000000e+00 4.122623e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 338 361 + O_GB_1_Protein_44 CG_GB_1_Protein_47 1 0.000000e+00 9.980043e-07 ; 0.316175 -9.980043e-07 0.000000e+00 2.245470e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 362 + O_GB_1_Protein_44 OD1_GB_1_Protein_47 1 0.000000e+00 1.495569e-05 ; 0.396187 -1.495569e-05 0.000000e+00 6.905260e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 338 363 + O_GB_1_Protein_44 OD2_GB_1_Protein_47 1 0.000000e+00 4.371287e-06 ; 0.357589 -4.371287e-06 0.000000e+00 7.580187e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 338 364 + O_GB_1_Protein_44 C_GB_1_Protein_47 1 0.000000e+00 9.369770e-07 ; 0.314517 -9.369770e-07 0.000000e+00 1.273082e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 365 + O_GB_1_Protein_44 O_GB_1_Protein_47 1 0.000000e+00 3.866763e-06 ; 0.353953 -3.866763e-06 0.000000e+00 4.220350e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 338 366 + O_GB_1_Protein_44 CA_GB_1_Protein_48 1 0.000000e+00 4.577561e-06 ; 0.358966 -4.577561e-06 0.000000e+00 1.003358e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 338 368 + O_GB_1_Protein_44 CB_GB_1_Protein_48 1 0.000000e+00 1.713586e-06 ; 0.330744 -1.713586e-06 0.000000e+00 1.336242e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 338 369 O_GB_1_Protein_44 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 371 O_GB_1_Protein_44 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 378 O_GB_1_Protein_44 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 387 - O_GB_1_Protein_44 CA_GB_1_Protein_51 1 0.000000e+00 4.542249e-06 ; 0.358734 -4.542249e-06 2.228075e-04 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 338 389 - O_GB_1_Protein_44 CB_GB_1_Protein_51 1 0.000000e+00 5.625945e-06 ; 0.365188 -5.625945e-06 2.996500e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 338 390 O_GB_1_Protein_44 C_GB_1_Protein_51 1 2.419690e-03 7.479230e-06 ; 0.381665 1.957053e-01 2.764371e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 393 O_GB_1_Protein_44 O_GB_1_Protein_51 1 8.370712e-04 7.454664e-07 ; 0.310178 2.349831e-01 9.994483e-01 2.465250e-05 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 338 394 O_GB_1_Protein_44 N_GB_1_Protein_52 1 1.848843e-03 5.146368e-06 ; 0.375059 1.660502e-01 1.047560e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 338 395 @@ -11584,8 +15816,6 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 O_GB_1_Protein_44 CG2_GB_1_Protein_53 1 4.065696e-04 3.106315e-07 ; 0.302356 1.330345e-01 3.556352e-02 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 338 410 O_GB_1_Protein_44 C_GB_1_Protein_53 1 1.638559e-03 2.859717e-06 ; 0.346985 2.347152e-01 9.907251e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 338 411 O_GB_1_Protein_44 O_GB_1_Protein_53 1 5.393555e-04 3.094728e-07 ; 0.288265 2.350000e-01 1.000000e+00 1.997550e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 338 412 - O_GB_1_Protein_44 CA_GB_1_Protein_54 1 0.000000e+00 5.192940e-06 ; 0.362759 -5.192940e-06 6.679750e-05 0.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 338 414 - O_GB_1_Protein_44 CG2_GB_1_Protein_54 1 0.000000e+00 1.594936e-06 ; 0.328772 -1.594936e-06 2.874500e-04 0.000000e+00 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 338 417 O_GB_1_Protein_44 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 419 O_GB_1_Protein_44 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 338 426 O_GB_1_Protein_44 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 338 432 @@ -11594,21 +15824,30 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 O_GB_1_Protein_44 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 338 436 N_GB_1_Protein_45 CD1_GB_1_Protein_45 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.562194e-01 8.336408e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 343 N_GB_1_Protein_45 CD2_GB_1_Protein_45 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.620598e-01 8.191757e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 344 + N_GB_1_Protein_45 CE1_GB_1_Protein_45 1 0.000000e+00 1.477777e-06 ; 0.326689 -1.477777e-06 0.000000e+00 2.381731e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 345 + N_GB_1_Protein_45 CE2_GB_1_Protein_45 1 0.000000e+00 1.454007e-06 ; 0.326248 -1.454007e-06 0.000000e+00 2.454820e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 346 + N_GB_1_Protein_45 CZ_GB_1_Protein_45 1 0.000000e+00 8.213529e-07 ; 0.311084 -8.213529e-07 0.000000e+00 1.673286e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 347 N_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 1.652805e-05 ; 0.399502 -1.652805e-05 1.000000e+00 9.999724e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 339 352 N_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 2.973468e-06 ; 0.346289 -2.973468e-06 8.605450e-04 1.784196e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 339 353 N_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 9.595304e-07 ; 0.315141 -9.595304e-07 6.153300e-04 3.466346e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 354 N_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 2.251779e-07 ; 0.279283 -2.251779e-07 7.616525e-04 1.826376e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 339 355 - N_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 3.918375e-07 ; 0.292477 -3.918375e-07 3.672325e-04 1.883040e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 339 356 + N_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 3.807208e-07 ; 0.291777 -3.807208e-07 3.672325e-04 1.883040e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 339 356 + N_GB_1_Protein_45 C_GB_1_Protein_46 1 0.000000e+00 1.053927e-06 ; 0.317615 -1.053927e-06 0.000000e+00 5.262879e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 357 + N_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 3.225984e-07 ; 0.287776 -3.225984e-07 0.000000e+00 2.721781e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 339 358 + N_GB_1_Protein_45 N_GB_1_Protein_47 1 0.000000e+00 1.127161e-06 ; 0.319398 -1.127161e-06 0.000000e+00 4.182567e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 339 359 + N_GB_1_Protein_45 CA_GB_1_Protein_47 1 0.000000e+00 8.921746e-06 ; 0.379493 -8.921746e-06 0.000000e+00 1.795662e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 339 360 + N_GB_1_Protein_45 CB_GB_1_Protein_47 1 0.000000e+00 4.045608e-06 ; 0.355289 -4.045608e-06 0.000000e+00 9.912650e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 339 361 + N_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 1.587965e-06 ; 0.328652 -1.587965e-06 0.000000e+00 6.874400e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 362 + N_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 4.166771e-07 ; 0.293979 -4.166771e-07 0.000000e+00 7.992100e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 339 363 + N_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 4.444114e-07 ; 0.295562 -4.444114e-07 0.000000e+00 1.383752e-03 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 339 364 + N_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 4.970439e-07 ; 0.298332 -4.970439e-07 0.000000e+00 6.018975e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 339 366 N_GB_1_Protein_45 O_GB_1_Protein_51 1 1.946186e-03 5.445415e-06 ; 0.375383 1.738913e-01 1.353960e-01 0.000000e+00 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 339 394 N_GB_1_Protein_45 CA_GB_1_Protein_52 1 6.663359e-03 4.732197e-05 ; 0.438425 2.345652e-01 9.858740e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 339 396 N_GB_1_Protein_45 CB_GB_1_Protein_52 1 2.462688e-03 1.932256e-05 ; 0.445768 7.846833e-02 5.964627e-03 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 339 397 - N_GB_1_Protein_45 CG_GB_1_Protein_52 1 0.000000e+00 1.961215e-06 ; 0.334485 -1.961215e-06 4.542250e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 398 N_GB_1_Protein_45 CD2_GB_1_Protein_52 1 2.801967e-03 1.193889e-05 ; 0.402640 1.644002e-01 9.924998e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 400 - N_GB_1_Protein_45 C_GB_1_Protein_52 1 0.000000e+00 2.026873e-06 ; 0.335404 -2.026873e-06 3.250000e-05 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 339 404 N_GB_1_Protein_45 N_GB_1_Protein_53 1 1.493273e-03 5.667475e-06 ; 0.394950 9.836231e-02 1.143641e-02 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 339 406 N_GB_1_Protein_45 CA_GB_1_Protein_53 1 4.026856e-03 4.656044e-05 ; 0.475527 8.706729e-02 7.902785e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 339 407 N_GB_1_Protein_45 CB_GB_1_Protein_53 1 4.867873e-03 5.348841e-05 ; 0.471505 1.107539e-01 1.715464e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 339 408 - N_GB_1_Protein_45 OG1_GB_1_Protein_53 1 0.000000e+00 8.479645e-07 ; 0.311912 -8.479645e-07 5.337500e-05 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 339 409 CA_GB_1_Protein_45 CE1_GB_1_Protein_45 1 0.000000e+00 1.224246e-05 ; 0.389633 -1.224246e-05 9.999836e-01 9.999983e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 345 CA_GB_1_Protein_45 CE2_GB_1_Protein_45 1 0.000000e+00 2.966460e-05 ; 0.419456 -2.966460e-05 9.999953e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 346 CA_GB_1_Protein_45 CZ_GB_1_Protein_45 1 0.000000e+00 1.378890e-05 ; 0.393515 -1.378890e-05 9.999912e-01 9.992304e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 347 @@ -11622,10 +15861,20 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 CA_GB_1_Protein_45 CA_GB_1_Protein_47 1 0.000000e+00 1.095333e-04 ; 0.467694 -1.095333e-04 8.741366e-01 4.323343e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 360 CA_GB_1_Protein_45 CB_GB_1_Protein_47 1 0.000000e+00 2.533340e-04 ; 0.501543 -2.533340e-04 6.462377e-03 1.102881e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 340 361 CA_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 9.709533e-06 ; 0.382179 -9.709533e-06 4.788300e-04 4.397109e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 362 - CA_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 3.192549e-06 ; 0.348347 -3.192549e-06 1.928025e-04 2.620225e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 340 363 - CA_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 3.253713e-06 ; 0.348898 -3.253713e-06 3.040900e-04 2.513784e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 340 364 - CA_GB_1_Protein_45 CA_GB_1_Protein_50 1 0.000000e+00 6.738651e-05 ; 0.449139 -6.738651e-05 3.691775e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 380 - CA_GB_1_Protein_45 C_GB_1_Protein_50 1 0.000000e+00 1.742326e-05 ; 0.401261 -1.742326e-05 3.483500e-05 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 386 + CA_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 2.814612e-06 ; 0.344708 -2.814612e-06 1.928025e-04 2.620225e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 340 363 + CA_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 3.075011e-06 ; 0.347259 -3.075011e-06 3.040900e-04 2.513784e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 340 364 + CA_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 8.231509e-06 ; 0.376955 -8.231509e-06 0.000000e+00 2.645280e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 365 + CA_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 3.471805e-06 ; 0.350789 -3.471805e-06 0.000000e+00 3.342009e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 340 366 + CA_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 3.527365e-06 ; 0.351254 -3.527365e-06 0.000000e+00 4.754447e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 340 367 + CA_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 3.964864e-05 ; 0.429720 -3.964864e-05 0.000000e+00 1.451205e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 368 + CA_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 1.738271e-05 ; 0.401184 -1.738271e-05 0.000000e+00 1.177669e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 340 369 + CA_GB_1_Protein_45 C_GB_1_Protein_48 1 0.000000e+00 1.340856e-05 ; 0.392598 -1.340856e-05 0.000000e+00 5.646300e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 340 370 + CA_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 6.734972e-05 ; 0.449119 -6.734972e-05 0.000000e+00 5.647875e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 373 + CA_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 7.140526e-05 ; 0.451313 -7.140526e-05 0.000000e+00 9.088250e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 374 + CA_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 6.147288e-06 ; 0.367895 -6.147288e-06 0.000000e+00 7.945350e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 340 375 + CA_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 2.692306e-05 ; 0.416080 -2.692306e-05 0.000000e+00 1.284077e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 340 376 + CA_GB_1_Protein_45 CE_GB_1_Protein_50 1 0.000000e+00 3.292789e-05 ; 0.423120 -3.292789e-05 0.000000e+00 5.990450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 340 384 + CA_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 1.402288e-05 ; 0.394067 -1.402288e-05 0.000000e+00 8.139825e-04 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 340 385 CA_GB_1_Protein_45 N_GB_1_Protein_51 1 4.029948e-03 4.742620e-05 ; 0.476928 8.560920e-02 7.534592e-03 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 340 388 CA_GB_1_Protein_45 CA_GB_1_Protein_51 1 1.793079e-02 3.420606e-04 ; 0.516913 2.349825e-01 9.994289e-01 8.525000e-06 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 389 CA_GB_1_Protein_45 CB_GB_1_Protein_51 1 2.680508e-02 8.341503e-04 ; 0.560839 2.153426e-01 5.256001e-01 1.103500e-05 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 340 390 @@ -11648,15 +15897,30 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 CB_GB_1_Protein_45 CZ_GB_1_Protein_45 1 0.000000e+00 6.641588e-06 ; 0.370274 -6.641588e-06 1.000000e+00 9.999982e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 347 CB_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 3.044527e-05 ; 0.420365 -3.044527e-05 1.000000e+00 9.999957e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 352 CB_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 6.230539e-05 ; 0.446215 -6.230539e-05 1.792612e-01 4.863433e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 341 353 + CB_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 5.506822e-06 ; 0.364537 -5.506822e-06 0.000000e+00 8.953858e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 354 + CB_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 1.497336e-06 ; 0.327047 -1.497336e-06 0.000000e+00 3.741906e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 355 + CB_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 1.955018e-06 ; 0.334397 -1.955018e-06 0.000000e+00 3.677734e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 356 CB_GB_1_Protein_45 C_GB_1_Protein_46 1 0.000000e+00 7.416359e-06 ; 0.373694 -7.416359e-06 9.883031e-01 6.666849e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 357 CB_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 2.021950e-05 ; 0.406269 -2.021950e-05 1.756561e-02 3.319561e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 341 358 CB_GB_1_Protein_45 N_GB_1_Protein_47 1 0.000000e+00 2.797953e-05 ; 0.417417 -2.797953e-05 1.039417e-01 1.221807e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 341 359 CB_GB_1_Protein_45 CA_GB_1_Protein_47 1 0.000000e+00 1.155753e-04 ; 0.469792 -1.155753e-04 4.687599e-01 1.535167e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 360 CB_GB_1_Protein_45 CB_GB_1_Protein_47 1 0.000000e+00 1.558340e-04 ; 0.481639 -1.558340e-04 1.149963e-02 7.904770e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 341 361 CB_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 5.451627e-06 ; 0.364231 -5.451627e-06 1.871720e-03 4.249557e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 362 - CB_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 4.056708e-06 ; 0.355370 -4.056708e-06 2.576800e-04 2.737784e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 363 - CB_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 5.446232e-06 ; 0.364201 -5.446232e-06 4.472825e-04 2.750698e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 364 + CB_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 3.934845e-06 ; 0.354468 -3.934845e-06 2.576800e-04 2.737784e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 363 + CB_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 5.441387e-06 ; 0.364174 -5.441387e-06 4.472825e-04 2.750698e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 341 364 + CB_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 4.689683e-06 ; 0.359690 -4.689683e-06 0.000000e+00 3.037319e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 365 + CB_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 4.282825e-06 ; 0.356980 -4.282825e-06 0.000000e+00 4.149068e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 341 366 + CB_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.541585e-06 ; 0.327842 -1.541585e-06 0.000000e+00 5.234835e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 341 367 + CB_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 2.133766e-05 ; 0.408096 -2.133766e-05 0.000000e+00 1.609146e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 368 + CB_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 1.214584e-05 ; 0.389376 -1.214584e-05 0.000000e+00 1.185566e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 341 369 + CB_GB_1_Protein_45 C_GB_1_Protein_48 1 0.000000e+00 6.468581e-06 ; 0.369460 -6.468581e-06 0.000000e+00 5.388575e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 370 + CB_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 3.457888e-05 ; 0.424849 -3.457888e-05 0.000000e+00 8.928225e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 373 + CB_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 3.906265e-05 ; 0.429187 -3.906265e-05 0.000000e+00 2.638945e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 374 + CB_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 3.141141e-06 ; 0.347876 -3.141141e-06 0.000000e+00 1.229050e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 341 375 + CB_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 1.442019e-05 ; 0.394985 -1.442019e-05 0.000000e+00 3.171730e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 341 376 + CB_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 6.979192e-06 ; 0.371807 -6.979192e-06 0.000000e+00 1.005540e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 341 385 CB_GB_1_Protein_45 CA_GB_1_Protein_51 1 1.377658e-02 3.251554e-04 ; 0.535581 1.459258e-01 5.422476e-02 1.999200e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 341 389 + CB_GB_1_Protein_45 CG2_GB_1_Protein_51 1 0.000000e+00 1.162971e-05 ; 0.387969 -1.162971e-05 0.000000e+00 4.924425e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 341 392 CB_GB_1_Protein_45 C_GB_1_Protein_51 1 7.774568e-03 6.852418e-05 ; 0.454494 2.205204e-01 6.226371e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 393 CB_GB_1_Protein_45 O_GB_1_Protein_51 1 3.035601e-03 9.902373e-06 ; 0.385108 2.326431e-01 9.257785e-01 0.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 341 394 CB_GB_1_Protein_45 N_GB_1_Protein_52 1 4.484139e-03 3.323250e-05 ; 0.441551 1.512638e-01 6.457353e-02 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 341 395 @@ -11668,22 +15932,31 @@ CG2_GB_1_Protein_44 CA_GB_1_Protein_55 1 0.000000e+00 3.656917e-05 ; 0.4268 CB_GB_1_Protein_45 CE1_GB_1_Protein_52 1 6.177709e-03 5.013282e-05 ; 0.448280 1.903149e-01 2.317372e-01 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 401 CB_GB_1_Protein_45 CE2_GB_1_Protein_52 1 1.704029e-03 3.091505e-06 ; 0.349233 2.348140e-01 9.939310e-01 3.666250e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 402 CB_GB_1_Protein_45 CZ_GB_1_Protein_52 1 4.621214e-03 2.341244e-05 ; 0.414427 2.280371e-01 7.962550e-01 3.337850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 341 403 - CB_GB_1_Protein_45 N_GB_1_Protein_53 1 0.000000e+00 4.015126e-06 ; 0.355065 -4.015126e-06 2.251625e-04 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 341 406 CG_GB_1_Protein_45 OH_GB_1_Protein_45 1 0.000000e+00 1.481310e-06 ; 0.326754 -1.481310e-06 9.999936e-01 1.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 342 348 CG_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 3.393581e-06 ; 0.350124 -3.393581e-06 1.000000e+00 6.872037e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 342 350 CG_GB_1_Protein_45 N_GB_1_Protein_46 1 0.000000e+00 7.295103e-07 ; 0.308025 -7.295103e-07 9.999998e-01 8.260662e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 342 351 CG_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 3.804523e-06 ; 0.353475 -3.804523e-06 1.000000e+00 4.734765e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 352 CG_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 3.259306e-05 ; 0.422760 -3.259306e-05 1.173613e-02 4.834815e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 342 353 + CG_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 1.470139e-06 ; 0.326548 -1.470139e-06 0.000000e+00 1.308133e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 354 + CG_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 4.532408e-07 ; 0.296047 -4.532408e-07 0.000000e+00 8.930512e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 355 + CG_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 4.126946e-07 ; 0.293744 -4.126946e-07 0.000000e+00 7.440590e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 356 CG_GB_1_Protein_45 C_GB_1_Protein_46 1 0.000000e+00 9.234311e-07 ; 0.314136 -9.234311e-07 9.997970e-01 1.425260e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 357 CG_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 2.672989e-06 ; 0.343228 -2.672989e-06 5.525873e-01 1.400671e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 342 358 CG_GB_1_Protein_45 N_GB_1_Protein_47 1 1.972598e-03 7.268676e-06 ; 0.393009 1.338325e-01 7.714926e-01 9.671297e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 342 359 CG_GB_1_Protein_45 CA_GB_1_Protein_47 1 3.543983e-03 2.671706e-05 ; 0.442809 1.175262e-01 9.920077e-01 2.120274e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 360 CG_GB_1_Protein_45 CB_GB_1_Protein_47 1 3.471253e-03 3.024714e-05 ; 0.453628 9.959287e-02 3.931965e-01 1.511229e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 342 361 CG_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 6.499727e-07 ; 0.305076 -6.499727e-07 3.930545e-03 7.765612e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 362 - CG_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 4.537742e-07 ; 0.296076 -4.537742e-07 3.557700e-04 7.543842e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 363 - CG_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 5.602271e-07 ; 0.301322 -5.602271e-07 3.125825e-04 6.944422e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 364 + CG_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 4.318595e-07 ; 0.294857 -4.318595e-07 3.557700e-04 7.543842e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 363 + CG_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 5.270461e-07 ; 0.299792 -5.270461e-07 3.125825e-04 6.944422e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 342 364 + CG_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 2.878494e-06 ; 0.345353 -2.878494e-06 0.000000e+00 1.047700e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 365 + CG_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 4.286426e-07 ; 0.294674 -4.286426e-07 0.000000e+00 6.143335e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 342 366 + CG_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 1.464775e-05 ; 0.395501 -1.464775e-05 0.000000e+00 1.171730e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 368 + CG_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 5.894632e-06 ; 0.366610 -5.894632e-06 0.000000e+00 3.063220e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 342 369 + CG_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.506703e-05 ; 0.396432 -1.506703e-05 0.000000e+00 1.500052e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 374 + CG_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.218644e-06 ; 0.321482 -1.218644e-06 0.000000e+00 7.669150e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 342 375 + CG_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 5.418043e-06 ; 0.364044 -5.418043e-06 0.000000e+00 1.410645e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 342 376 CG_GB_1_Protein_45 CA_GB_1_Protein_50 1 6.026176e-03 8.800394e-05 ; 0.494398 1.031624e-01 1.338143e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 380 - CG_GB_1_Protein_45 C_GB_1_Protein_50 1 0.000000e+00 3.063337e-06 ; 0.347149 -3.063337e-06 1.156675e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 386 + CG_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 2.643247e-06 ; 0.342908 -2.643247e-06 0.000000e+00 5.241950e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 342 385 CG_GB_1_Protein_45 CA_GB_1_Protein_51 1 9.788595e-03 1.421347e-04 ; 0.493928 1.685313e-01 1.136152e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 342 389 CG_GB_1_Protein_45 C_GB_1_Protein_51 1 4.898191e-03 2.855858e-05 ; 0.424245 2.100268e-01 4.416876e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 342 393 CG_GB_1_Protein_45 O_GB_1_Protein_51 1 2.200663e-03 5.399986e-06 ; 0.367260 2.242097e-01 7.025259e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 342 394 @@ -11701,15 +15974,28 @@ CD1_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 1.653886e-05 ; 0.3995 CD1_GB_1_Protein_45 N_GB_1_Protein_46 1 0.000000e+00 1.825532e-06 ; 0.332493 -1.825532e-06 9.999949e-01 3.720242e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 343 351 CD1_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 8.191814e-06 ; 0.376804 -8.191814e-06 1.000000e+00 2.939210e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 343 352 CD1_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 2.376261e-05 ; 0.411773 -2.376261e-05 8.327451e-02 6.712007e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 343 353 +CD1_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 5.717804e-06 ; 0.365681 -5.717804e-06 0.000000e+00 2.104790e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 354 +CD1_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 4.634228e-06 ; 0.359334 -4.634228e-06 0.000000e+00 1.297225e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 343 355 +CD1_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 1.084007e-06 ; 0.318361 -1.084007e-06 0.000000e+00 1.319596e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 343 356 CD1_GB_1_Protein_45 C_GB_1_Protein_46 1 0.000000e+00 1.778194e-06 ; 0.331766 -1.778194e-06 9.971578e-01 1.188367e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 357 CD1_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 3.831984e-06 ; 0.353687 -3.831984e-06 9.294274e-01 1.329168e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 343 358 CD1_GB_1_Protein_45 N_GB_1_Protein_47 1 1.500026e-03 5.573730e-06 ; 0.393557 1.009234e-01 4.854351e-01 1.786258e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 343 359 CD1_GB_1_Protein_45 CA_GB_1_Protein_47 1 2.678275e-03 1.986104e-05 ; 0.441595 9.029182e-02 9.697423e-01 5.053020e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 343 360 CD1_GB_1_Protein_45 CB_GB_1_Protein_47 1 0.000000e+00 2.632609e-05 ; 0.415303 -2.632609e-05 8.551744e-02 2.387966e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 343 361 -CD1_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 3.603608e-06 ; 0.351880 -3.603608e-06 5.205000e-06 1.495675e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 362 +CD1_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 2.090862e-06 ; 0.336274 -2.090862e-06 5.205000e-06 1.495675e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 362 +CD1_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 8.601628e-07 ; 0.312283 -8.601628e-07 0.000000e+00 1.137816e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 343 363 +CD1_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 1.328460e-06 ; 0.323802 -1.328460e-06 0.000000e+00 1.303903e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 343 364 +CD1_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 3.192008e-06 ; 0.348342 -3.192008e-06 0.000000e+00 2.649370e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 365 +CD1_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 2.816750e-06 ; 0.344730 -2.816750e-06 0.000000e+00 5.627342e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 343 366 +CD1_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.625008e-06 ; 0.329284 -1.625008e-06 0.000000e+00 8.303450e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 343 367 +CD1_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 1.618624e-05 ; 0.398806 -1.618624e-05 0.000000e+00 2.900492e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 343 368 +CD1_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 5.907695e-06 ; 0.366678 -5.907695e-06 0.000000e+00 3.129020e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 343 369 +CD1_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.524662e-05 ; 0.396824 -1.524662e-05 0.000000e+00 1.667462e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 343 374 +CD1_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.297926e-06 ; 0.323175 -1.297926e-06 0.000000e+00 1.307962e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 343 375 +CD1_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 5.513535e-06 ; 0.364574 -5.513535e-06 0.000000e+00 1.647755e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 343 376 CD1_GB_1_Protein_45 CA_GB_1_Protein_50 1 7.688029e-03 6.314440e-05 ; 0.449180 2.340104e-01 9.681372e-01 9.520000e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 343 380 -CD1_GB_1_Protein_45 CG_GB_1_Protein_50 1 0.000000e+00 7.703439e-06 ; 0.374878 -7.703439e-06 8.678750e-05 0.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 343 382 -CD1_GB_1_Protein_45 CD_GB_1_Protein_50 1 0.000000e+00 7.700360e-06 ; 0.374866 -7.700360e-06 8.711250e-05 4.051625e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 343 383 +CD1_GB_1_Protein_45 CE_GB_1_Protein_50 1 0.000000e+00 6.622208e-06 ; 0.370183 -6.622208e-06 0.000000e+00 6.493400e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 343 384 +CD1_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 2.870386e-06 ; 0.345272 -2.870386e-06 0.000000e+00 1.026910e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 343 385 CD1_GB_1_Protein_45 C_GB_1_Protein_50 1 4.108644e-03 1.855799e-05 ; 0.406573 2.274081e-01 7.800352e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 386 CD1_GB_1_Protein_45 O_GB_1_Protein_50 1 1.378880e-03 3.810926e-06 ; 0.374614 1.247276e-01 2.709924e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 343 387 CD1_GB_1_Protein_45 N_GB_1_Protein_51 1 2.577814e-03 7.178980e-06 ; 0.375090 2.314092e-01 8.891432e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 343 388 @@ -11726,12 +16012,15 @@ CD1_GB_1_Protein_45 CD2_GB_1_Protein_52 1 8.541386e-04 7.761595e-07 ; 0.3112 CD1_GB_1_Protein_45 CE1_GB_1_Protein_52 1 1.050177e-03 1.173668e-06 ; 0.322142 2.349197e-01 9.973766e-01 4.020225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 401 CD1_GB_1_Protein_45 CE2_GB_1_Protein_52 1 6.700203e-04 5.049149e-07 ; 0.301663 2.222787e-01 9.997927e-01 6.937225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 402 CD1_GB_1_Protein_45 CZ_GB_1_Protein_52 1 8.025298e-04 7.390995e-07 ; 0.311918 2.178509e-01 9.999418e-01 8.019950e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 403 -CD1_GB_1_Protein_45 C_GB_1_Protein_52 1 0.000000e+00 3.173816e-06 ; 0.348176 -3.173816e-06 8.341250e-05 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 343 404 +CD1_GB_1_Protein_45 CG2_GB_1_Protein_53 1 0.000000e+00 4.892398e-06 ; 0.360961 -4.892398e-06 0.000000e+00 5.997825e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 343 410 CD2_GB_1_Protein_45 C_GB_1_Protein_45 1 0.000000e+00 3.001273e-06 ; 0.346558 -3.001273e-06 9.999958e-01 8.980787e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 349 CD2_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 7.189969e-06 ; 0.372730 -7.189969e-06 9.567411e-01 2.717171e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 344 350 CD2_GB_1_Protein_45 N_GB_1_Protein_46 1 0.000000e+00 5.510277e-06 ; 0.364556 -5.510277e-06 9.888738e-01 3.603647e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 344 351 CD2_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 9.959633e-06 ; 0.382990 -9.959633e-06 9.989216e-01 2.816532e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 352 CD2_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 4.939882e-06 ; 0.361252 -4.939882e-06 9.086525e-04 5.583958e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 344 353 +CD2_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 2.648056e-06 ; 0.342960 -2.648056e-06 0.000000e+00 1.596579e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 354 +CD2_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 2.623067e-06 ; 0.342689 -2.623067e-06 0.000000e+00 1.084889e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 344 355 +CD2_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 5.457321e-06 ; 0.364263 -5.457321e-06 0.000000e+00 9.794865e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 344 356 CD2_GB_1_Protein_45 C_GB_1_Protein_46 1 0.000000e+00 2.048661e-06 ; 0.335703 -2.048661e-06 9.841226e-01 1.149775e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 357 CD2_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 1.370644e-05 ; 0.393318 -1.370644e-05 3.345798e-01 1.302384e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 344 358 CD2_GB_1_Protein_45 N_GB_1_Protein_47 1 1.065581e-03 2.221190e-06 ; 0.357410 1.277990e-01 9.719164e-01 1.484301e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 344 359 @@ -11741,20 +16030,28 @@ CD2_GB_1_Protein_45 CG_GB_1_Protein_47 1 1.480511e-03 5.541236e-06 ; 0.3940 CD2_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 1.156616e-06 ; 0.320085 -1.156616e-06 4.343961e-02 1.321996e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 344 363 CD2_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 2.511825e-06 ; 0.341454 -2.511825e-06 5.128888e-02 1.234073e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 344 364 CD2_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 3.089683e-06 ; 0.347397 -3.089683e-06 9.671575e-04 4.136582e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 365 +CD2_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 1.210142e-06 ; 0.321294 -1.210142e-06 0.000000e+00 6.742340e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 344 366 +CD2_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.555328e-06 ; 0.328084 -1.555328e-06 0.000000e+00 5.820575e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 344 367 +CD2_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 1.584880e-05 ; 0.398107 -1.584880e-05 0.000000e+00 2.377562e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 368 +CD2_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 6.043911e-06 ; 0.367375 -6.043911e-06 0.000000e+00 3.905350e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 344 369 +CD2_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 1.438688e-05 ; 0.394909 -1.438688e-05 0.000000e+00 1.004800e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 373 +CD2_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.584780e-05 ; 0.398105 -1.584780e-05 0.000000e+00 2.376167e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 374 +CD2_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.321016e-06 ; 0.323650 -1.321016e-06 0.000000e+00 1.527985e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 344 375 +CD2_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 5.885101e-06 ; 0.366561 -5.885101e-06 0.000000e+00 3.016087e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 344 376 CD2_GB_1_Protein_45 CA_GB_1_Protein_50 1 4.109658e-03 5.516840e-05 ; 0.487507 7.653518e-02 5.599020e-03 9.550000e-07 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 380 -CD2_GB_1_Protein_45 CA_GB_1_Protein_51 1 0.000000e+00 1.811611e-05 ; 0.402568 -1.811611e-05 2.316000e-05 1.998175e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 344 389 -CD2_GB_1_Protein_45 O_GB_1_Protein_51 1 0.000000e+00 1.033062e-06 ; 0.317086 -1.033062e-06 6.731500e-05 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 344 394 -CD2_GB_1_Protein_45 CG_GB_1_Protein_52 1 0.000000e+00 2.973956e-06 ; 0.346294 -2.973956e-06 1.506875e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 398 -CD2_GB_1_Protein_45 CD1_GB_1_Protein_52 1 0.000000e+00 2.860193e-06 ; 0.345170 -2.860193e-06 2.109975e-04 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 399 +CD2_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 2.700521e-06 ; 0.343522 -2.700521e-06 0.000000e+00 6.210575e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 344 385 CD2_GB_1_Protein_45 CD2_GB_1_Protein_52 1 3.976024e-03 2.359210e-05 ; 0.425487 1.675218e-01 1.099235e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 400 CD2_GB_1_Protein_45 CE1_GB_1_Protein_52 1 2.920351e-03 1.689497e-05 ; 0.423695 1.261980e-01 2.843502e-02 1.100700e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 401 CD2_GB_1_Protein_45 CE2_GB_1_Protein_52 1 3.348433e-03 1.283729e-05 ; 0.395614 2.183484e-01 5.799218e-01 1.470275e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 402 CD2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.570890e-03 1.552666e-05 ; 0.404002 2.053122e-01 3.785452e-01 1.586550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 344 403 CE1_GB_1_Protein_45 C_GB_1_Protein_45 1 0.000000e+00 2.955291e-06 ; 0.346112 -2.955291e-06 9.627145e-01 2.233255e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 349 -CE1_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 1.037463e-06 ; 0.317198 -1.037463e-06 6.654000e-05 7.049015e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 350 +CE1_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 8.300986e-07 ; 0.311359 -8.300986e-07 6.654000e-05 7.049015e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 350 CE1_GB_1_Protein_45 N_GB_1_Protein_46 1 0.000000e+00 1.454542e-06 ; 0.326258 -1.454542e-06 9.469496e-01 9.652743e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 351 CE1_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 7.477835e-06 ; 0.373951 -7.477835e-06 9.947772e-01 1.189911e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 352 CE1_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 3.191781e-06 ; 0.348340 -3.191781e-06 2.286212e-03 2.885708e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 345 353 +CE1_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 5.190901e-06 ; 0.362747 -5.190901e-06 0.000000e+00 1.097276e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 354 +CE1_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 1.804449e-06 ; 0.332171 -1.804449e-06 0.000000e+00 7.174337e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 345 355 +CE1_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 7.695207e-07 ; 0.309399 -7.695207e-07 0.000000e+00 8.332502e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 345 356 CE1_GB_1_Protein_45 C_GB_1_Protein_46 1 7.484047e-04 1.603776e-06 ; 0.359061 8.731107e-02 9.929713e-01 5.704133e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 357 CE1_GB_1_Protein_45 O_GB_1_Protein_46 1 2.075602e-04 1.524538e-07 ; 0.300376 7.064642e-02 9.768346e-01 9.680315e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 358 CE1_GB_1_Protein_45 N_GB_1_Protein_47 1 1.860949e-03 5.911723e-06 ; 0.383410 1.464519e-01 7.245534e-01 6.010270e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 359 @@ -11764,18 +16061,25 @@ CE1_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 1.592648e-05 ; 0.3982 CE1_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 7.773085e-06 ; 0.375160 -7.773085e-06 8.468067e-03 1.008564e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 345 363 CE1_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 1.262471e-05 ; 0.390633 -1.262471e-05 9.229532e-03 1.161432e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 345 364 CE1_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 3.917137e-05 ; 0.429287 -3.917137e-05 1.129689e-02 3.009032e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 365 -CE1_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 1.092935e-06 ; 0.318578 -1.092935e-06 3.187375e-04 3.781027e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 366 +CE1_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 1.054042e-06 ; 0.317618 -1.054042e-06 3.187375e-04 3.781027e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 366 +CE1_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.738283e-06 ; 0.331139 -1.738283e-06 0.000000e+00 1.479398e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 367 +CE1_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 7.755027e-06 ; 0.375087 -7.755027e-06 0.000000e+00 6.415947e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 368 +CE1_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 7.555876e-06 ; 0.374275 -7.555876e-06 0.000000e+00 7.642977e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 345 369 +CE1_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.516723e-05 ; 0.396651 -1.516723e-05 0.000000e+00 1.591265e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 374 +CE1_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.284038e-06 ; 0.322885 -1.284038e-06 0.000000e+00 1.191197e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 345 375 +CE1_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 5.566590e-06 ; 0.364865 -5.566590e-06 0.000000e+00 1.796312e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 345 376 CE1_GB_1_Protein_45 N_GB_1_Protein_50 1 3.021784e-03 1.489711e-05 ; 0.412547 1.532374e-01 6.888114e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 379 CE1_GB_1_Protein_45 CA_GB_1_Protein_50 1 2.093433e-03 4.662192e-06 ; 0.361373 2.350000e-01 1.000000e+00 3.632650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 380 CE1_GB_1_Protein_45 CB_GB_1_Protein_50 1 6.123490e-03 4.078200e-05 ; 0.433755 2.298633e-01 8.452856e-01 2.076550e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 345 381 CE1_GB_1_Protein_45 CG_GB_1_Protein_50 1 4.887534e-03 4.193387e-05 ; 0.452459 1.424147e-01 8.454283e-02 8.003350e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 345 382 CE1_GB_1_Protein_45 CD_GB_1_Protein_50 1 5.605216e-03 4.035735e-05 ; 0.439429 1.946265e-01 6.427156e-01 1.102172e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 345 383 -CE1_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 3.519751e-06 ; 0.351190 -3.519751e-06 8.161500e-05 1.252312e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 345 385 +CE1_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 2.937414e-06 ; 0.345937 -2.937414e-06 8.161500e-05 1.252312e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 345 385 CE1_GB_1_Protein_45 C_GB_1_Protein_50 1 1.552881e-03 2.566981e-06 ; 0.343859 2.348516e-01 9.951557e-01 1.975925e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 386 CE1_GB_1_Protein_45 O_GB_1_Protein_50 1 1.713224e-03 3.446309e-06 ; 0.355296 2.129188e-01 4.855251e-01 1.207950e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 387 CE1_GB_1_Protein_45 N_GB_1_Protein_51 1 1.427534e-03 2.177906e-06 ; 0.339293 2.339234e-01 9.653869e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 388 CE1_GB_1_Protein_45 CA_GB_1_Protein_51 1 4.873090e-03 2.530627e-05 ; 0.416138 2.345961e-01 9.868715e-01 1.353850e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 389 CE1_GB_1_Protein_45 CB_GB_1_Protein_51 1 7.951343e-03 1.182155e-04 ; 0.495875 1.337047e-01 3.635194e-02 4.002200e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 390 +CE1_GB_1_Protein_45 CG2_GB_1_Protein_51 1 0.000000e+00 4.814803e-06 ; 0.360480 -4.814803e-06 0.000000e+00 5.286450e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 345 392 CE1_GB_1_Protein_45 C_GB_1_Protein_51 1 2.430212e-03 6.328624e-06 ; 0.370918 2.333023e-01 9.459654e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 393 CE1_GB_1_Protein_45 O_GB_1_Protein_51 1 1.642673e-03 2.981150e-06 ; 0.349252 2.262864e-01 7.519246e-01 1.828825e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 345 394 CE1_GB_1_Protein_45 N_GB_1_Protein_52 1 2.916317e-03 1.008746e-05 ; 0.388888 2.107791e-01 4.526951e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 345 395 @@ -11787,10 +16091,16 @@ CE1_GB_1_Protein_45 CD2_GB_1_Protein_52 1 2.754954e-03 8.191732e-06 ; 0.3792 CE1_GB_1_Protein_45 CE1_GB_1_Protein_52 1 7.794731e-04 7.547886e-07 ; 0.314536 2.012412e-01 9.954934e-01 1.374897e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 401 CE1_GB_1_Protein_45 CE2_GB_1_Protein_52 1 1.497522e-03 2.592943e-06 ; 0.346527 2.162189e-01 9.777105e-01 8.271800e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 402 CE1_GB_1_Protein_45 CZ_GB_1_Protein_52 1 8.971757e-04 1.000315e-06 ; 0.322015 2.011677e-01 9.988211e-01 1.382817e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 345 403 +CE1_GB_1_Protein_45 CB_GB_1_Protein_53 1 0.000000e+00 1.351072e-05 ; 0.392847 -1.351072e-05 0.000000e+00 5.996550e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 345 408 +CE1_GB_1_Protein_45 CG2_GB_1_Protein_53 1 0.000000e+00 4.892058e-06 ; 0.360959 -4.892058e-06 0.000000e+00 5.994500e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 345 410 CE2_GB_1_Protein_45 C_GB_1_Protein_45 1 0.000000e+00 2.773689e-06 ; 0.344288 -2.773689e-06 9.133405e-01 2.152323e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 349 CE2_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 3.747393e-06 ; 0.353029 -3.747393e-06 6.494744e-02 6.943148e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 346 350 CE2_GB_1_Protein_45 N_GB_1_Protein_46 1 0.000000e+00 2.921287e-06 ; 0.345778 -2.921287e-06 4.562522e-01 8.445575e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 346 351 CE2_GB_1_Protein_45 CA_GB_1_Protein_46 1 0.000000e+00 9.437264e-06 ; 0.381274 -9.437264e-06 9.566050e-01 1.086643e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 352 +CE2_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 4.604866e-06 ; 0.359144 -4.604866e-06 0.000000e+00 2.425358e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 346 353 +CE2_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 2.510721e-06 ; 0.341442 -2.510721e-06 0.000000e+00 7.852840e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 354 +CE2_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 4.375817e-06 ; 0.357620 -4.375817e-06 0.000000e+00 6.195407e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 346 355 +CE2_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 3.261750e-06 ; 0.348970 -3.261750e-06 0.000000e+00 5.515380e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 346 356 CE2_GB_1_Protein_45 C_GB_1_Protein_46 1 8.140948e-04 1.866265e-06 ; 0.363120 8.878031e-02 9.768974e-01 5.348391e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 357 CE2_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 3.926115e-06 ; 0.354403 -3.926115e-06 5.783288e-01 9.620028e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 346 358 CE2_GB_1_Protein_45 N_GB_1_Protein_47 1 9.672096e-04 1.444942e-06 ; 0.338108 1.618567e-01 9.876204e-01 4.948817e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 346 359 @@ -11801,19 +16111,29 @@ CE2_GB_1_Protein_45 OD1_GB_1_Protein_47 1 3.223135e-04 2.224806e-07 ; 0.2972 CE2_GB_1_Protein_45 OD2_GB_1_Protein_47 1 3.209810e-04 2.210752e-07 ; 0.297174 1.165088e-01 4.553537e-01 1.006198e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 346 364 CE2_GB_1_Protein_45 C_GB_1_Protein_47 1 3.124190e-03 1.879227e-05 ; 0.426455 1.298481e-01 2.065031e-01 2.949172e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 365 CE2_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 8.535811e-06 ; 0.378097 -8.535811e-06 5.956815e-03 4.437327e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 346 366 +CE2_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.716565e-06 ; 0.330792 -1.716565e-06 0.000000e+00 1.324327e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 346 367 +CE2_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 1.848978e-05 ; 0.403253 -1.848978e-05 0.000000e+00 7.034737e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 368 +CE2_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 5.012529e-06 ; 0.361691 -5.012529e-06 0.000000e+00 8.384377e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 346 369 +CE2_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 1.490809e-05 ; 0.396082 -1.490809e-05 0.000000e+00 1.365960e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 373 +CE2_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.615227e-05 ; 0.398737 -1.615227e-05 0.000000e+00 2.843010e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 374 +CE2_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.350859e-06 ; 0.324253 -1.350859e-06 0.000000e+00 1.868060e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 346 375 +CE2_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 6.049912e-06 ; 0.367406 -6.049912e-06 0.000000e+00 3.943667e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 346 376 CE2_GB_1_Protein_45 CA_GB_1_Protein_50 1 9.858815e-03 1.165923e-04 ; 0.477318 2.084105e-01 4.189338e-01 2.001075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 380 CE2_GB_1_Protein_45 CD_GB_1_Protein_50 1 6.105085e-03 5.939121e-05 ; 0.462032 1.568922e-01 7.763141e-02 1.507875e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 346 383 -CE2_GB_1_Protein_45 CE_GB_1_Protein_50 1 0.000000e+00 8.375005e-06 ; 0.377499 -8.375005e-06 5.005000e-05 5.963750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 346 384 +CE2_GB_1_Protein_45 CE_GB_1_Protein_50 1 0.000000e+00 6.552121e-06 ; 0.369855 -6.552121e-06 5.005000e-05 5.963750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 346 384 CE2_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 3.009432e-06 ; 0.346636 -3.009432e-06 4.623700e-04 1.566032e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 346 385 -CE2_GB_1_Protein_45 N_GB_1_Protein_51 1 0.000000e+00 1.591416e-06 ; 0.328712 -1.591416e-06 2.993075e-04 2.000500e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 346 388 -CE2_GB_1_Protein_45 CA_GB_1_Protein_51 1 0.000000e+00 1.456823e-05 ; 0.395322 -1.456823e-05 1.872900e-04 3.996925e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 389 -CE2_GB_1_Protein_45 CD1_GB_1_Protein_52 1 0.000000e+00 3.139007e-06 ; 0.347856 -3.139007e-06 9.246250e-05 1.998475e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 399 +CE2_GB_1_Protein_45 CB_GB_1_Protein_51 1 0.000000e+00 1.351105e-05 ; 0.392848 -1.351105e-05 0.000000e+00 5.997725e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 346 390 CE2_GB_1_Protein_45 CE1_GB_1_Protein_52 1 3.029296e-03 1.695539e-05 ; 0.421367 1.353055e-01 3.830691e-02 1.998325e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 401 CE2_GB_1_Protein_45 CE2_GB_1_Protein_52 1 3.278321e-03 1.658903e-05 ; 0.414345 1.619653e-01 1.584248e-01 7.910275e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 402 CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.405495 1.719081e-01 2.783989e-01 1.004020e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 346 403 CZ_GB_1_Protein_45 C_GB_1_Protein_45 1 1.881256e-03 1.238918e-05 ; 0.432945 7.141565e-02 2.328266e-01 2.249934e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 349 + CZ_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 4.999123e-07 ; 0.298475 -4.999123e-07 0.000000e+00 1.532351e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 347 350 CZ_GB_1_Protein_45 N_GB_1_Protein_46 1 1.566604e-03 6.973977e-06 ; 0.405590 8.797880e-02 2.903344e-01 1.631784e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 347 351 CZ_GB_1_Protein_45 CA_GB_1_Protein_46 1 3.507144e-03 3.228589e-05 ; 0.457801 9.524329e-02 9.542021e-01 4.228354e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 352 + CZ_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 3.412708e-06 ; 0.350288 -3.412708e-06 0.000000e+00 1.065541e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 347 353 + CZ_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 3.355558e-06 ; 0.349795 -3.355558e-06 0.000000e+00 4.298592e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 354 + CZ_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 8.588693e-07 ; 0.312244 -8.588693e-07 0.000000e+00 4.033790e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 347 355 + CZ_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 8.117926e-07 ; 0.310780 -8.117926e-07 0.000000e+00 2.348860e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 347 356 CZ_GB_1_Protein_45 C_GB_1_Protein_46 1 1.095739e-03 2.567558e-06 ; 0.364448 1.169053e-01 9.934792e-01 2.167000e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 357 CZ_GB_1_Protein_45 O_GB_1_Protein_46 1 3.412931e-04 3.578785e-07 ; 0.318739 8.136908e-02 9.323723e-01 6.505518e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 347 358 CZ_GB_1_Protein_45 N_GB_1_Protein_47 1 1.700609e-03 3.743585e-06 ; 0.360673 1.931350e-01 9.663831e-01 1.740105e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 347 359 @@ -11824,6 +16144,13 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CZ_GB_1_Protein_45 OD2_GB_1_Protein_47 1 3.887494e-04 2.986162e-07 ; 0.302627 1.265220e-01 3.968764e-01 6.319677e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 347 364 CZ_GB_1_Protein_45 C_GB_1_Protein_47 1 3.967196e-03 2.336842e-05 ; 0.424969 1.683751e-01 4.659403e-01 1.886302e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 365 CZ_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 8.626289e-06 ; 0.378430 -8.626289e-06 2.164361e-02 2.972830e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 347 366 + CZ_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 1.681795e-06 ; 0.330228 -1.681795e-06 0.000000e+00 1.109185e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 347 367 + CZ_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 6.938922e-06 ; 0.371627 -6.938922e-06 0.000000e+00 6.333355e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 368 + CZ_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 6.426007e-06 ; 0.369257 -6.426007e-06 0.000000e+00 8.583545e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 347 369 + CZ_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 1.355764e-05 ; 0.392960 -1.355764e-05 0.000000e+00 6.164625e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 373 + CZ_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.526600e-05 ; 0.396866 -1.526600e-05 0.000000e+00 1.686608e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 374 + CZ_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.259080e-06 ; 0.322357 -1.259080e-06 0.000000e+00 1.006920e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 347 375 + CZ_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 5.729747e-06 ; 0.365745 -5.729747e-06 0.000000e+00 2.342447e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 347 376 CZ_GB_1_Protein_45 N_GB_1_Protein_50 1 1.952916e-03 1.002326e-05 ; 0.415325 9.512577e-02 1.028718e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 347 379 CZ_GB_1_Protein_45 CA_GB_1_Protein_50 1 3.302243e-03 1.160221e-05 ; 0.389902 2.349727e-01 9.991066e-01 3.515500e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 380 CZ_GB_1_Protein_45 CB_GB_1_Protein_50 1 6.239174e-03 4.565186e-05 ; 0.440611 2.131748e-01 6.384458e-01 5.967225e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 347 381 @@ -11835,12 +16162,17 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CZ_GB_1_Protein_45 O_GB_1_Protein_50 1 1.347423e-03 4.553727e-06 ; 0.387386 9.967378e-02 1.193786e-02 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 347 387 CZ_GB_1_Protein_45 N_GB_1_Protein_51 1 3.051054e-03 1.227272e-05 ; 0.398794 1.896265e-01 2.265756e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 347 388 CZ_GB_1_Protein_45 CA_GB_1_Protein_51 1 9.658930e-03 1.279993e-04 ; 0.486459 1.822177e-01 1.777987e-01 3.064075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 389 + CZ_GB_1_Protein_45 CB_GB_1_Protein_51 1 0.000000e+00 1.386958e-05 ; 0.393706 -1.386958e-05 0.000000e+00 7.408350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 347 390 + CZ_GB_1_Protein_45 CG2_GB_1_Protein_51 1 0.000000e+00 4.892224e-06 ; 0.360960 -4.892224e-06 0.000000e+00 5.996125e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 347 392 CZ_GB_1_Protein_45 C_GB_1_Protein_51 1 2.440551e-03 1.559702e-05 ; 0.430783 9.547160e-02 1.040425e-02 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 393 CZ_GB_1_Protein_45 CD1_GB_1_Protein_52 1 3.903941e-03 2.280788e-05 ; 0.424389 1.670558e-01 1.082601e-01 2.001150e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 399 CZ_GB_1_Protein_45 CD2_GB_1_Protein_52 1 3.045917e-03 1.881748e-05 ; 0.428358 1.232579e-01 2.582686e-02 7.040000e-06 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 400 CZ_GB_1_Protein_45 CE1_GB_1_Protein_52 1 2.953612e-03 1.067502e-05 ; 0.391744 2.043045e-01 6.366594e-01 7.954400e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 401 CZ_GB_1_Protein_45 CE2_GB_1_Protein_52 1 3.249337e-03 1.426213e-05 ; 0.404636 1.850739e-01 3.873936e-01 9.080975e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 402 CZ_GB_1_Protein_45 CZ_GB_1_Protein_52 1 2.570126e-03 7.993420e-06 ; 0.382058 2.065933e-01 8.195921e-01 9.501075e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 347 403 + OH_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 2.887829e-06 ; 0.345447 -2.887829e-06 0.000000e+00 6.104625e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 348 353 + OH_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 1.215744e-06 ; 0.321418 -1.215744e-06 0.000000e+00 7.520825e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 354 + OH_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 3.265120e-07 ; 0.288066 -3.265120e-07 0.000000e+00 1.065640e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 348 355 OH_GB_1_Protein_45 C_GB_1_Protein_46 1 2.573644e-03 9.550957e-06 ; 0.393474 1.733764e-01 2.328781e-01 8.004550e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 357 OH_GB_1_Protein_45 O_GB_1_Protein_46 1 7.267523e-04 1.195148e-06 ; 0.343563 1.104819e-01 3.114976e-01 8.383697e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 348 358 OH_GB_1_Protein_45 N_GB_1_Protein_47 1 2.193370e-03 6.342499e-06 ; 0.377449 1.896284e-01 2.265893e-01 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 348 359 @@ -11851,6 +16183,14 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 OH_GB_1_Protein_45 OD2_GB_1_Protein_47 1 9.020136e-05 1.405753e-08 ; 0.231979 1.446963e-01 4.034873e-01 3.544885e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 348 364 OH_GB_1_Protein_45 C_GB_1_Protein_47 1 2.753924e-03 9.630713e-06 ; 0.389599 1.968727e-01 4.079160e-01 6.499525e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 365 OH_GB_1_Protein_45 O_GB_1_Protein_47 1 7.542712e-04 9.756885e-07 ; 0.330089 1.457753e-01 1.388542e-01 1.177600e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 348 366 + OH_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 7.514294e-07 ; 0.308786 -7.514294e-07 0.000000e+00 1.280097e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 348 367 + OH_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 6.662452e-06 ; 0.370370 -6.662452e-06 0.000000e+00 4.696303e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 348 368 + OH_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 1.094213e-05 ; 0.386004 -1.094213e-05 0.000000e+00 1.039102e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 348 369 + OH_GB_1_Protein_45 O_GB_1_Protein_48 1 0.000000e+00 3.763255e-07 ; 0.291494 -3.763255e-07 0.000000e+00 6.014775e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 348 371 + OH_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 6.378823e-06 ; 0.369030 -6.378823e-06 0.000000e+00 1.083725e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 348 373 + OH_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 6.951556e-06 ; 0.371684 -6.951556e-06 0.000000e+00 2.335500e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 348 374 + OH_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 5.360798e-07 ; 0.300217 -5.360798e-07 0.000000e+00 7.732600e-04 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 348 375 + OH_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 2.557788e-06 ; 0.341971 -2.557788e-06 0.000000e+00 2.714422e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 348 376 OH_GB_1_Protein_45 N_GB_1_Protein_50 1 1.588105e-03 5.013544e-06 ; 0.383011 1.257632e-01 2.803332e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 348 379 OH_GB_1_Protein_45 CA_GB_1_Protein_50 1 1.442073e-03 2.294450e-06 ; 0.341677 2.265875e-01 9.955918e-01 5.999650e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 348 380 OH_GB_1_Protein_45 CB_GB_1_Protein_50 1 1.712714e-03 3.657778e-06 ; 0.358858 2.004897e-01 9.095173e-01 1.287425e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 348 381 @@ -11861,10 +16201,14 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 OH_GB_1_Protein_45 C_GB_1_Protein_50 1 2.171031e-03 5.894873e-06 ; 0.373509 1.998930e-01 3.170346e-01 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 386 OH_GB_1_Protein_45 O_GB_1_Protein_50 1 7.273762e-04 1.603420e-06 ; 0.360757 8.249179e-02 6.803922e-03 0.000000e+00 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 348 387 OH_GB_1_Protein_45 N_GB_1_Protein_51 1 1.178518e-03 3.352140e-06 ; 0.376413 1.035835e-01 1.356707e-02 0.000000e+00 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 348 388 - OH_GB_1_Protein_45 CD1_GB_1_Protein_52 1 0.000000e+00 1.264615e-06 ; 0.322475 -1.264615e-06 3.500925e-04 7.995925e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 399 + OH_GB_1_Protein_45 CB_GB_1_Protein_51 1 0.000000e+00 5.903673e-06 ; 0.366657 -5.903673e-06 0.000000e+00 5.731575e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 348 390 + OH_GB_1_Protein_45 CG2_GB_1_Protein_51 1 0.000000e+00 2.322358e-06 ; 0.339230 -2.322358e-06 0.000000e+00 1.135347e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 348 392 + OH_GB_1_Protein_45 CB_GB_1_Protein_52 1 0.000000e+00 2.881779e-06 ; 0.345386 -2.881779e-06 0.000000e+00 6.003450e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 348 397 + OH_GB_1_Protein_45 CD1_GB_1_Protein_52 1 0.000000e+00 1.224841e-06 ; 0.321618 -1.224841e-06 3.500925e-04 7.995925e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 399 OH_GB_1_Protein_45 CE1_GB_1_Protein_52 1 1.355331e-03 4.049312e-06 ; 0.379509 1.134095e-01 2.938847e-02 7.187100e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 401 OH_GB_1_Protein_45 CE2_GB_1_Protein_52 1 0.000000e+00 1.158278e-06 ; 0.320124 -1.158278e-06 6.836025e-04 7.629925e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 402 OH_GB_1_Protein_45 CZ_GB_1_Protein_52 1 1.536389e-03 5.270143e-06 ; 0.388347 1.119748e-01 3.427723e-02 8.785600e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 348 403 + OH_GB_1_Protein_45 CG2_GB_1_Protein_55 1 0.000000e+00 2.216399e-06 ; 0.337912 -2.216399e-06 0.000000e+00 7.669300e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 348 424 C_GB_1_Protein_45 OD1_GB_1_Protein_46 1 0.000000e+00 1.034099e-06 ; 0.317113 -1.034099e-06 2.314748e-01 3.545041e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 349 355 C_GB_1_Protein_45 OD2_GB_1_Protein_46 1 0.000000e+00 1.317482e-06 ; 0.323578 -1.317482e-06 2.385186e-01 3.509726e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 349 356 C_GB_1_Protein_45 O_GB_1_Protein_46 1 0.000000e+00 1.060924e-05 ; 0.385011 -1.060924e-05 9.965948e-01 9.497485e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 349 358 @@ -11874,12 +16218,17 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 C_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 1.255175e-06 ; 0.322274 -1.255175e-06 3.846565e-03 5.768138e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 349 362 C_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 4.565267e-07 ; 0.296225 -4.565267e-07 1.840682e-03 3.543191e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 349 363 C_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 4.264128e-07 ; 0.294546 -4.264128e-07 1.800370e-03 3.293061e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 349 364 + C_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 1.887606e-06 ; 0.333421 -1.887606e-06 0.000000e+00 4.960351e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 349 365 + C_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 7.954155e-07 ; 0.310253 -7.954155e-07 0.000000e+00 4.108752e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 349 366 + C_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 9.619242e-07 ; 0.315206 -9.619242e-07 0.000000e+00 1.115512e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 349 367 + C_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 8.040739e-06 ; 0.376220 -8.040739e-06 0.000000e+00 1.333148e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 349 368 + C_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 2.850392e-06 ; 0.345071 -2.850392e-06 0.000000e+00 1.019094e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 349 369 + C_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 1.327093e-05 ; 0.392261 -1.327093e-05 0.000000e+00 5.206525e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 349 374 + C_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 1.181232e-06 ; 0.320648 -1.181232e-06 0.000000e+00 5.961300e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 349 375 C_GB_1_Protein_45 CA_GB_1_Protein_51 1 1.088764e-02 1.646400e-04 ; 0.497279 1.799998e-01 1.653527e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 349 389 C_GB_1_Protein_45 C_GB_1_Protein_51 1 5.294025e-03 3.081827e-05 ; 0.424135 2.273546e-01 7.786703e-01 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 349 393 C_GB_1_Protein_45 O_GB_1_Protein_51 1 1.041299e-03 1.153587e-06 ; 0.321671 2.349850e-01 9.995089e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 349 394 C_GB_1_Protein_45 CA_GB_1_Protein_52 1 1.103276e-02 1.313224e-04 ; 0.477833 2.317230e-01 8.983226e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 349 396 - C_GB_1_Protein_45 CD2_GB_1_Protein_52 1 0.000000e+00 4.639662e-06 ; 0.359369 -4.639662e-06 1.090000e-06 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 349 400 - C_GB_1_Protein_45 CG2_GB_1_Protein_53 1 0.000000e+00 5.544249e-06 ; 0.364743 -5.544249e-06 1.208925e-04 0.000000e+00 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 349 410 O_GB_1_Protein_45 O_GB_1_Protein_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 350 O_GB_1_Protein_45 CB_GB_1_Protein_46 1 0.000000e+00 8.509285e-06 ; 0.377999 -8.509285e-06 9.999957e-01 9.999077e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 350 353 O_GB_1_Protein_45 CG_GB_1_Protein_46 1 0.000000e+00 1.325318e-06 ; 0.323738 -1.325318e-06 3.457984e-01 2.274549e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 350 354 @@ -11893,9 +16242,20 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 O_GB_1_Protein_45 CG_GB_1_Protein_47 1 0.000000e+00 3.258587e-06 ; 0.348941 -3.258587e-06 1.028376e-02 1.408329e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 350 362 O_GB_1_Protein_45 OD1_GB_1_Protein_47 1 0.000000e+00 5.202244e-06 ; 0.362813 -5.202244e-06 5.389314e-02 2.736540e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 350 363 O_GB_1_Protein_45 OD2_GB_1_Protein_47 1 0.000000e+00 6.285679e-06 ; 0.368578 -6.285679e-06 5.071400e-02 2.627464e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 350 364 - O_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 366 - O_GB_1_Protein_45 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 371 + O_GB_1_Protein_45 C_GB_1_Protein_47 1 0.000000e+00 6.530001e-07 ; 0.305194 -6.530001e-07 0.000000e+00 3.883949e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 350 365 + O_GB_1_Protein_45 O_GB_1_Protein_47 1 0.000000e+00 1.149998e-05 ; 0.387607 -1.149998e-05 0.000000e+00 9.700354e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 350 366 + O_GB_1_Protein_45 N_GB_1_Protein_48 1 0.000000e+00 5.192900e-07 ; 0.299422 -5.192900e-07 0.000000e+00 1.449872e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 350 367 + O_GB_1_Protein_45 CA_GB_1_Protein_48 1 0.000000e+00 4.512451e-06 ; 0.358537 -4.512451e-06 0.000000e+00 1.816817e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 350 368 + O_GB_1_Protein_45 CB_GB_1_Protein_48 1 0.000000e+00 5.054200e-06 ; 0.361941 -5.054200e-06 0.000000e+00 1.708820e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 350 369 + O_GB_1_Protein_45 C_GB_1_Protein_48 1 0.000000e+00 8.472169e-07 ; 0.311889 -8.472169e-07 0.000000e+00 5.525500e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 350 370 + O_GB_1_Protein_45 O_GB_1_Protein_48 1 0.000000e+00 6.446071e-06 ; 0.369353 -6.446071e-06 0.000000e+00 5.035052e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 350 371 + O_GB_1_Protein_45 CA_GB_1_Protein_49 1 0.000000e+00 4.291720e-06 ; 0.357042 -4.291720e-06 0.000000e+00 5.910625e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 350 373 + O_GB_1_Protein_45 CB_GB_1_Protein_49 1 0.000000e+00 4.682901e-06 ; 0.359647 -4.682901e-06 0.000000e+00 1.219417e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 350 374 + O_GB_1_Protein_45 OG1_GB_1_Protein_49 1 0.000000e+00 3.901502e-07 ; 0.292372 -3.901502e-07 0.000000e+00 8.058625e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 350 375 + O_GB_1_Protein_45 CG2_GB_1_Protein_49 1 0.000000e+00 1.685725e-06 ; 0.330293 -1.685725e-06 0.000000e+00 1.158840e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 350 376 O_GB_1_Protein_45 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 378 + O_GB_1_Protein_45 CD_GB_1_Protein_50 1 0.000000e+00 2.060638e-06 ; 0.335867 -2.060638e-06 0.000000e+00 5.432775e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 350 383 + O_GB_1_Protein_45 NZ_GB_1_Protein_50 1 0.000000e+00 8.557101e-07 ; 0.312148 -8.557101e-07 0.000000e+00 6.001750e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 350 385 O_GB_1_Protein_45 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 387 O_GB_1_Protein_45 O_GB_1_Protein_51 1 5.470309e-03 3.285491e-05 ; 0.426348 2.277002e-01 7.875272e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 350 394 O_GB_1_Protein_45 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 405 @@ -11910,19 +16270,21 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 N_GB_1_Protein_46 OD2_GB_1_Protein_46 1 0.000000e+00 3.434849e-06 ; 0.350477 -3.434849e-06 4.856382e-01 7.569016e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 351 356 N_GB_1_Protein_46 CA_GB_1_Protein_47 1 0.000000e+00 7.868890e-06 ; 0.375543 -7.868890e-06 1.000000e+00 9.998922e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 360 N_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 3.154809e-05 ; 0.421613 -3.154809e-05 6.826780e-03 1.360842e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 351 361 - N_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 1.656756e-06 ; 0.329816 -1.656756e-06 1.229500e-05 2.545521e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 351 362 - N_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 4.020072e-07 ; 0.293102 -4.020072e-07 4.981500e-05 1.100942e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 351 364 - N_GB_1_Protein_46 CB_GB_1_Protein_49 1 0.000000e+00 7.936804e-06 ; 0.375812 -7.936804e-06 3.169500e-04 3.670600e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 374 + N_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 9.473829e-07 ; 0.314807 -9.473829e-07 1.229500e-05 2.545521e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 351 362 + N_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 2.636975e-07 ; 0.282982 -2.636975e-07 0.000000e+00 1.360061e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 351 363 + N_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 2.899596e-07 ; 0.285230 -2.899596e-07 4.981500e-05 1.100942e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 351 364 + N_GB_1_Protein_46 C_GB_1_Protein_47 1 0.000000e+00 9.218926e-07 ; 0.314092 -9.218926e-07 0.000000e+00 2.836755e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 351 365 + N_GB_1_Protein_46 O_GB_1_Protein_47 1 0.000000e+00 2.611050e-07 ; 0.282749 -2.611050e-07 0.000000e+00 1.237866e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 351 366 + N_GB_1_Protein_46 N_GB_1_Protein_48 1 0.000000e+00 1.122737e-06 ; 0.319293 -1.122737e-06 0.000000e+00 4.023138e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 351 367 + N_GB_1_Protein_46 CA_GB_1_Protein_48 1 0.000000e+00 8.960365e-06 ; 0.379630 -8.960365e-06 0.000000e+00 1.867455e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 368 + N_GB_1_Protein_46 CG2_GB_1_Protein_49 1 0.000000e+00 2.855342e-06 ; 0.345121 -2.855342e-06 0.000000e+00 6.271375e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 351 376 N_GB_1_Protein_46 CA_GB_1_Protein_50 1 4.569611e-03 5.152941e-05 ; 0.473547 1.013079e-01 1.259356e-02 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 380 - N_GB_1_Protein_46 C_GB_1_Protein_50 1 0.000000e+00 1.670900e-06 ; 0.330050 -1.670900e-06 1.995800e-04 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 351 386 N_GB_1_Protein_46 N_GB_1_Protein_51 1 2.883771e-03 9.956391e-06 ; 0.388768 2.088141e-01 4.245030e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 351 388 N_GB_1_Protein_46 CA_GB_1_Protein_51 1 5.450358e-03 3.162212e-05 ; 0.423898 2.348546e-01 9.952539e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 389 N_GB_1_Protein_46 CB_GB_1_Protein_51 1 7.615611e-03 6.320376e-05 ; 0.449959 2.294069e-01 8.327586e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 390 - N_GB_1_Protein_46 CG2_GB_1_Protein_51 1 0.000000e+00 4.384561e-06 ; 0.357679 -4.384561e-06 4.590000e-06 3.672500e-06 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 351 392 N_GB_1_Protein_46 C_GB_1_Protein_51 1 1.880145e-03 3.761930e-06 ; 0.354979 2.349155e-01 9.972395e-01 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 351 393 N_GB_1_Protein_46 O_GB_1_Protein_51 1 2.184418e-04 5.076264e-08 ; 0.247952 2.349998e-01 9.999919e-01 1.884950e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 351 394 N_GB_1_Protein_46 CA_GB_1_Protein_52 1 8.333020e-03 7.537172e-05 ; 0.456458 2.303225e-01 8.580837e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 351 396 - N_GB_1_Protein_46 CG2_GB_1_Protein_53 1 0.000000e+00 2.880546e-06 ; 0.345374 -2.880546e-06 3.111325e-04 0.000000e+00 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 351 410 CA_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 3.253651e-05 ; 0.422699 -3.253651e-05 9.999907e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 352 361 CA_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 2.386127e-05 ; 0.411915 -2.386127e-05 1.447970e-01 7.634857e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 362 CA_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 4.830282e-06 ; 0.360577 -4.830282e-06 6.734822e-02 2.919268e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 352 363 @@ -11933,6 +16295,7 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CA_GB_1_Protein_46 CA_GB_1_Protein_48 1 0.000000e+00 3.310798e-05 ; 0.423312 -3.310798e-05 9.998432e-01 5.053231e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 368 CA_GB_1_Protein_46 CB_GB_1_Protein_48 1 0.000000e+00 3.177200e-05 ; 0.421862 -3.177200e-05 6.438708e-01 1.358075e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 352 369 CA_GB_1_Protein_46 C_GB_1_Protein_48 1 0.000000e+00 2.376021e-05 ; 0.411770 -2.376021e-05 1.016444e-01 2.793216e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 370 + CA_GB_1_Protein_46 O_GB_1_Protein_48 1 0.000000e+00 3.290748e-06 ; 0.349227 -3.290748e-06 0.000000e+00 3.402449e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 352 371 CA_GB_1_Protein_46 N_GB_1_Protein_49 1 5.904644e-03 4.922626e-05 ; 0.450299 1.770641e-01 9.087626e-01 2.768560e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 352 372 CA_GB_1_Protein_46 CA_GB_1_Protein_49 1 1.112539e-02 2.226869e-04 ; 0.521071 1.389555e-01 9.911395e-01 1.050721e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 373 CA_GB_1_Protein_46 CB_GB_1_Protein_49 1 9.831887e-03 1.818389e-04 ; 0.514251 1.329006e-01 9.733245e-01 1.257921e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 374 @@ -11941,6 +16304,9 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CA_GB_1_Protein_46 C_GB_1_Protein_49 1 9.100020e-03 1.359011e-04 ; 0.496246 1.523357e-01 6.687849e-02 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 377 CA_GB_1_Protein_46 N_GB_1_Protein_50 1 8.387416e-03 7.663098e-05 ; 0.457224 2.295049e-01 8.354325e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 352 379 CA_GB_1_Protein_46 CA_GB_1_Protein_50 1 1.492660e-02 2.370285e-04 ; 0.501349 2.349962e-01 9.998768e-01 3.993075e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 380 + CA_GB_1_Protein_46 CD_GB_1_Protein_50 1 0.000000e+00 3.751042e-05 ; 0.427739 -3.751042e-05 0.000000e+00 1.813390e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 352 383 + CA_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 3.901253e-05 ; 0.429141 -3.901253e-05 0.000000e+00 2.607170e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 352 384 + CA_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 1.551769e-05 ; 0.397407 -1.551769e-05 0.000000e+00 1.964532e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 352 385 CA_GB_1_Protein_46 C_GB_1_Protein_50 1 1.189136e-02 1.657526e-04 ; 0.490574 2.132765e-01 4.912417e-01 2.752500e-06 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 386 CA_GB_1_Protein_46 N_GB_1_Protein_51 1 4.742375e-03 2.393933e-05 ; 0.414177 2.348658e-01 9.956200e-01 2.001100e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 352 388 CA_GB_1_Protein_46 CA_GB_1_Protein_51 1 9.094548e-03 8.799622e-05 ; 0.461616 2.349840e-01 9.994750e-01 2.258900e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 389 @@ -11950,26 +16316,32 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CA_GB_1_Protein_46 C_GB_1_Protein_51 1 5.722454e-03 3.484909e-05 ; 0.427335 2.349164e-01 9.972677e-01 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 393 CA_GB_1_Protein_46 O_GB_1_Protein_51 1 1.259684e-03 1.688114e-06 ; 0.332040 2.349964e-01 9.998810e-01 1.999475e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 352 394 CA_GB_1_Protein_46 CA_GB_1_Protein_52 1 2.749942e-02 8.505834e-04 ; 0.560272 2.222646e-01 6.592072e-01 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 396 - CA_GB_1_Protein_46 CB_GB_1_Protein_53 1 0.000000e+00 7.075215e-05 ; 0.450967 -7.075215e-05 2.487625e-04 0.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 352 408 - CA_GB_1_Protein_46 OG1_GB_1_Protein_53 1 0.000000e+00 8.536200e-06 ; 0.378099 -8.536200e-06 1.071500e-05 0.000000e+00 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 352 409 + CA_GB_1_Protein_46 CZ_GB_1_Protein_52 1 0.000000e+00 1.359954e-05 ; 0.393061 -1.359954e-05 0.000000e+00 6.318700e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 352 403 CB_GB_1_Protein_46 CA_GB_1_Protein_47 1 0.000000e+00 5.268540e-05 ; 0.440022 -5.268540e-05 9.999717e-01 9.999910e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 360 CB_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 1.111859e-04 ; 0.468278 -1.111859e-04 5.012499e-02 5.372864e-01 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 353 361 - CB_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 5.823797e-06 ; 0.366241 -5.823797e-06 2.135650e-04 7.227089e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 362 - CB_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 1.519213e-06 ; 0.327442 -1.519213e-06 4.403150e-04 2.667201e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 353 363 + CB_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 5.196059e-06 ; 0.362777 -5.196059e-06 2.135650e-04 7.227089e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 362 + CB_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 1.511037e-06 ; 0.327295 -1.511037e-06 4.403150e-04 2.667201e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 353 363 + CB_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 1.618622e-06 ; 0.329176 -1.618622e-06 0.000000e+00 2.954674e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 353 364 CB_GB_1_Protein_46 C_GB_1_Protein_47 1 0.000000e+00 1.192468e-05 ; 0.388780 -1.192468e-05 8.275812e-01 7.344570e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 365 + CB_GB_1_Protein_46 O_GB_1_Protein_47 1 0.000000e+00 2.314171e-06 ; 0.339130 -2.314171e-06 0.000000e+00 3.543511e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 353 366 CB_GB_1_Protein_46 N_GB_1_Protein_48 1 0.000000e+00 9.480985e-06 ; 0.381421 -9.480985e-06 9.297932e-01 1.569193e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 353 367 CB_GB_1_Protein_46 CA_GB_1_Protein_48 1 0.000000e+00 4.546501e-05 ; 0.434650 -4.546501e-05 9.644570e-01 2.091950e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 368 CB_GB_1_Protein_46 CB_GB_1_Protein_48 1 0.000000e+00 3.968173e-05 ; 0.429750 -3.968173e-05 5.355995e-01 1.055811e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 353 369 CB_GB_1_Protein_46 C_GB_1_Protein_48 1 0.000000e+00 2.571825e-05 ; 0.414496 -2.571825e-05 1.040495e-01 3.370724e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 370 + CB_GB_1_Protein_46 O_GB_1_Protein_48 1 0.000000e+00 6.490664e-06 ; 0.369565 -6.490664e-06 0.000000e+00 4.237235e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 353 371 CB_GB_1_Protein_46 N_GB_1_Protein_49 1 2.819935e-03 1.236970e-05 ; 0.404595 1.607160e-01 9.283398e-01 4.828677e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 353 372 CB_GB_1_Protein_46 CA_GB_1_Protein_49 1 4.686745e-03 4.408489e-05 ; 0.459448 1.245641e-01 9.931501e-01 1.686081e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 373 CB_GB_1_Protein_46 CB_GB_1_Protein_49 1 2.554503e-03 1.250155e-05 ; 0.412043 1.304936e-01 9.962882e-01 1.393113e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 374 CB_GB_1_Protein_46 OG1_GB_1_Protein_49 1 5.148754e-04 4.219651e-07 ; 0.305911 1.570608e-01 9.943224e-01 5.828972e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 353 375 CB_GB_1_Protein_46 CG2_GB_1_Protein_49 1 4.382929e-03 3.873299e-05 ; 0.454694 1.239903e-01 6.953864e-01 1.202937e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 353 376 CB_GB_1_Protein_46 C_GB_1_Protein_49 1 6.751436e-03 6.057248e-05 ; 0.455841 1.881295e-01 2.157448e-01 2.154975e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 377 - CB_GB_1_Protein_46 O_GB_1_Protein_49 1 0.000000e+00 2.267308e-06 ; 0.338552 -2.267308e-06 1.752125e-04 2.546875e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 353 378 CB_GB_1_Protein_46 N_GB_1_Protein_50 1 4.954534e-03 2.967627e-05 ; 0.426155 2.067932e-01 3.973410e-01 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 353 379 CB_GB_1_Protein_46 CA_GB_1_Protein_50 1 1.375293e-02 2.356101e-04 ; 0.507730 2.006951e-01 8.447541e-01 1.187742e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 380 + CB_GB_1_Protein_46 CB_GB_1_Protein_50 1 0.000000e+00 1.807586e-05 ; 0.402493 -1.807586e-05 0.000000e+00 1.701702e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 353 381 + CB_GB_1_Protein_46 CG_GB_1_Protein_50 1 0.000000e+00 1.943852e-05 ; 0.404938 -1.943852e-05 0.000000e+00 3.354532e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 353 382 + CB_GB_1_Protein_46 CD_GB_1_Protein_50 1 0.000000e+00 8.655552e-06 ; 0.378537 -8.655552e-06 0.000000e+00 6.035122e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 353 383 + CB_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 2.364895e-05 ; 0.411608 -2.364895e-05 0.000000e+00 6.648720e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 353 384 + CB_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 8.004239e-06 ; 0.376077 -8.004239e-06 0.000000e+00 3.492157e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 353 385 CB_GB_1_Protein_46 C_GB_1_Protein_50 1 6.065280e-03 5.884033e-05 ; 0.461818 1.563027e-01 7.614843e-02 1.660600e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 386 CB_GB_1_Protein_46 N_GB_1_Protein_51 1 3.555102e-03 1.354238e-05 ; 0.395191 2.333185e-01 9.464651e-01 1.999675e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 353 388 CB_GB_1_Protein_46 CA_GB_1_Protein_51 1 5.205732e-03 3.255599e-05 ; 0.429231 2.081003e-01 9.970104e-01 1.100170e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 389 @@ -11978,20 +16350,24 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CB_GB_1_Protein_46 CG2_GB_1_Protein_51 1 7.086536e-03 7.945268e-05 ; 0.473092 1.580154e-01 4.341661e-01 2.466915e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 353 392 CB_GB_1_Protein_46 C_GB_1_Protein_51 1 4.838999e-03 2.500167e-05 ; 0.415785 2.341434e-01 9.723609e-01 1.444250e-05 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 393 CB_GB_1_Protein_46 O_GB_1_Protein_51 1 1.121812e-03 1.339255e-06 ; 0.325705 2.349185e-01 9.973369e-01 2.001100e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 353 394 - CB_GB_1_Protein_46 N_GB_1_Protein_52 1 0.000000e+00 6.510640e-06 ; 0.369660 -6.510640e-06 1.217500e-06 0.000000e+00 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 353 395 CB_GB_1_Protein_46 CA_GB_1_Protein_52 1 1.233220e-02 2.966491e-04 ; 0.537280 1.281676e-01 3.032794e-02 1.996225e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 353 396 + CB_GB_1_Protein_46 CE1_GB_1_Protein_52 1 0.000000e+00 6.409045e-06 ; 0.369175 -6.409045e-06 0.000000e+00 5.012850e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 401 + CB_GB_1_Protein_46 CE2_GB_1_Protein_52 1 0.000000e+00 6.958481e-06 ; 0.371715 -6.958481e-06 0.000000e+00 9.767150e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 402 + CB_GB_1_Protein_46 CZ_GB_1_Protein_52 1 0.000000e+00 7.162559e-06 ; 0.372611 -7.162559e-06 0.000000e+00 1.251312e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 353 403 CG_GB_1_Protein_46 O_GB_1_Protein_46 1 0.000000e+00 1.462686e-06 ; 0.326409 -1.462686e-06 9.445738e-01 6.130213e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 354 358 CG_GB_1_Protein_46 N_GB_1_Protein_47 1 0.000000e+00 2.778142e-06 ; 0.344334 -2.778142e-06 8.186155e-01 7.830451e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 354 359 CG_GB_1_Protein_46 CA_GB_1_Protein_47 1 0.000000e+00 1.415101e-05 ; 0.394366 -1.415101e-05 6.458671e-01 3.412934e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 360 CG_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 3.382457e-06 ; 0.350028 -3.382457e-06 2.217960e-03 5.168393e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 354 361 - CG_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 1.737635e-06 ; 0.331128 -1.737635e-06 2.807450e-04 1.103061e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 362 + CG_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 1.572527e-06 ; 0.328385 -1.572527e-06 2.807450e-04 1.103061e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 362 CG_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 4.260084e-07 ; 0.294522 -4.260084e-07 4.988975e-04 5.616807e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 354 363 - CG_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 4.661193e-07 ; 0.296739 -4.661193e-07 3.681075e-04 5.926275e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 354 364 + CG_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 4.471723e-07 ; 0.295715 -4.471723e-07 3.681075e-04 5.926275e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 354 364 CG_GB_1_Protein_46 C_GB_1_Protein_47 1 0.000000e+00 3.614686e-06 ; 0.351970 -3.614686e-06 4.780345e-01 1.205924e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 365 + CG_GB_1_Protein_46 O_GB_1_Protein_47 1 0.000000e+00 8.809856e-07 ; 0.312906 -8.809856e-07 0.000000e+00 9.608015e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 354 366 CG_GB_1_Protein_46 N_GB_1_Protein_48 1 5.277291e-04 7.034775e-07 ; 0.331747 9.897192e-02 6.382867e-01 2.503575e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 354 367 CG_GB_1_Protein_46 CA_GB_1_Protein_48 1 1.172026e-03 4.206864e-06 ; 0.391294 8.163121e-02 6.443846e-01 4.457719e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 368 CG_GB_1_Protein_46 CB_GB_1_Protein_48 1 8.074080e-04 1.785334e-06 ; 0.360942 9.128650e-02 6.299373e-01 3.177290e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 354 369 CG_GB_1_Protein_46 C_GB_1_Protein_48 1 2.810062e-03 1.263774e-05 ; 0.406280 1.562078e-01 5.201146e-01 3.135345e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 370 + CG_GB_1_Protein_46 O_GB_1_Protein_48 1 0.000000e+00 4.762384e-07 ; 0.297271 -4.762384e-07 0.000000e+00 6.879730e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 354 371 CG_GB_1_Protein_46 N_GB_1_Protein_49 1 1.189639e-03 1.682287e-06 ; 0.335028 2.103148e-01 6.359708e-01 6.527200e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 354 372 CG_GB_1_Protein_46 CA_GB_1_Protein_49 1 3.024916e-03 1.515141e-05 ; 0.413641 1.509780e-01 6.421117e-01 4.593200e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 373 CG_GB_1_Protein_46 CB_GB_1_Protein_49 1 1.659499e-03 4.406590e-06 ; 0.372124 1.562397e-01 7.413426e-01 4.464282e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 374 @@ -12000,13 +16376,18 @@ CE2_GB_1_Protein_45 CZ_GB_1_Protein_52 1 3.056826e-03 1.358893e-05 ; 0.4054 CG_GB_1_Protein_46 C_GB_1_Protein_49 1 2.959705e-03 1.894699e-05 ; 0.430905 1.155837e-01 2.009171e-02 1.983900e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 377 CG_GB_1_Protein_46 N_GB_1_Protein_50 1 2.287763e-03 1.101595e-05 ; 0.410931 1.187791e-01 2.230622e-02 0.000000e+00 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 354 379 CG_GB_1_Protein_46 CA_GB_1_Protein_50 1 6.064252e-03 9.040754e-05 ; 0.496102 1.016927e-01 1.275313e-02 2.251050e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 380 + CG_GB_1_Protein_46 CB_GB_1_Protein_50 1 0.000000e+00 6.882984e-06 ; 0.371377 -6.882984e-06 0.000000e+00 8.911750e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 354 381 + CG_GB_1_Protein_46 CG_GB_1_Protein_50 1 0.000000e+00 7.211330e-06 ; 0.372822 -7.211330e-06 0.000000e+00 1.327637e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 354 382 + CG_GB_1_Protein_46 CD_GB_1_Protein_50 1 0.000000e+00 7.867707e-06 ; 0.375538 -7.867707e-06 0.000000e+00 2.945412e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 354 383 + CG_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 5.180803e-06 ; 0.362688 -5.180803e-06 0.000000e+00 5.253705e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 354 384 + CG_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 3.162456e-06 ; 0.348072 -3.162456e-06 0.000000e+00 2.438120e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 354 385 CG_GB_1_Protein_46 CA_GB_1_Protein_51 1 8.562810e-03 1.131125e-04 ; 0.486201 1.620548e-01 1.840457e-01 9.162650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 389 CG_GB_1_Protein_46 CB_GB_1_Protein_51 1 7.197411e-03 6.771277e-05 ; 0.459461 1.912591e-01 6.966479e-01 1.333822e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 390 CG_GB_1_Protein_46 CG2_GB_1_Protein_51 1 0.000000e+00 5.810432e-05 ; 0.443626 -5.810432e-05 8.856325e-03 1.596225e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 354 392 CG_GB_1_Protein_46 C_GB_1_Protein_51 1 2.122054e-03 1.300621e-05 ; 0.427792 8.655695e-02 7.771912e-03 0.000000e+00 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 393 CG_GB_1_Protein_46 O_GB_1_Protein_51 1 1.960633e-03 5.317879e-06 ; 0.373442 1.807149e-01 1.692675e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 354 394 - CG_GB_1_Protein_46 CB_GB_1_Protein_53 1 0.000000e+00 1.414003e-05 ; 0.394340 -1.414003e-05 2.410325e-04 0.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 354 408 - CG_GB_1_Protein_46 OG1_GB_1_Protein_53 1 0.000000e+00 1.221350e-06 ; 0.321541 -1.221350e-06 2.681225e-04 0.000000e+00 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 354 409 + CG_GB_1_Protein_46 CE2_GB_1_Protein_52 1 0.000000e+00 2.773972e-06 ; 0.344291 -2.773972e-06 0.000000e+00 7.689750e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 402 + CG_GB_1_Protein_46 CZ_GB_1_Protein_52 1 0.000000e+00 2.868508e-06 ; 0.345253 -2.868508e-06 0.000000e+00 1.017192e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 354 403 OD1_GB_1_Protein_46 OD1_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 355 355 OD1_GB_1_Protein_46 OD2_GB_1_Protein_46 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 355 356 OD1_GB_1_Protein_46 C_GB_1_Protein_46 1 0.000000e+00 6.130599e-07 ; 0.303593 -6.130599e-07 7.712598e-01 5.110351e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 357 @@ -12030,16 +16411,22 @@ OD1_GB_1_Protein_46 CB_GB_1_Protein_49 1 4.491786e-04 3.383607e-07 ; 0.3016 OD1_GB_1_Protein_46 OG1_GB_1_Protein_49 1 9.818066e-05 1.529649e-08 ; 0.231968 1.575434e-01 3.542307e-01 2.044052e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 355 375 OD1_GB_1_Protein_46 CG2_GB_1_Protein_49 1 3.974943e-04 2.676077e-07 ; 0.296047 1.476057e-01 3.108103e-01 2.482690e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 355 376 OD1_GB_1_Protein_46 C_GB_1_Protein_49 1 1.708149e-03 5.249107e-06 ; 0.381294 1.389653e-01 4.318016e-02 3.452500e-06 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 377 -OD1_GB_1_Protein_46 O_GB_1_Protein_49 1 0.000000e+00 2.496435e-06 ; 0.341279 -2.496435e-06 3.726250e-04 4.621000e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 355 378 +OD1_GB_1_Protein_46 O_GB_1_Protein_49 1 0.000000e+00 2.431551e-06 ; 0.340531 -2.431551e-06 3.726250e-04 4.621000e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 355 378 OD1_GB_1_Protein_46 N_GB_1_Protein_50 1 1.034494e-03 2.484394e-06 ; 0.365945 1.076900e-01 1.551823e-02 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 355 379 -OD1_GB_1_Protein_46 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 355 387 -OD1_GB_1_Protein_46 N_GB_1_Protein_51 1 0.000000e+00 5.806677e-07 ; 0.302223 -5.806677e-07 1.020250e-05 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 355 388 +OD1_GB_1_Protein_46 CG_GB_1_Protein_50 1 0.000000e+00 1.794215e-06 ; 0.332014 -1.794215e-06 0.000000e+00 9.845000e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 355 382 +OD1_GB_1_Protein_46 CD_GB_1_Protein_50 1 0.000000e+00 1.876682e-06 ; 0.333260 -1.876682e-06 0.000000e+00 1.452112e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 355 383 +OD1_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 2.043389e-06 ; 0.335631 -2.043389e-06 0.000000e+00 3.185665e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 355 384 +OD1_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 8.063166e-07 ; 0.310605 -8.063166e-07 0.000000e+00 2.215185e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 355 385 +OD1_GB_1_Protein_46 O_GB_1_Protein_50 1 0.000000e+00 2.454445e-06 ; 0.340797 -2.454445e-06 0.000000e+00 4.968425e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 355 387 OD1_GB_1_Protein_46 CA_GB_1_Protein_51 1 2.062506e-03 1.146891e-05 ; 0.420909 9.272738e-02 9.510725e-03 3.993550e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 355 389 OD1_GB_1_Protein_46 CB_GB_1_Protein_51 1 1.935272e-03 5.622370e-06 ; 0.377743 1.665346e-01 1.552562e-01 6.675500e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 355 390 OD1_GB_1_Protein_46 CG2_GB_1_Protein_51 1 1.047743e-03 2.739738e-06 ; 0.371172 1.001706e-01 1.213350e-02 4.192800e-04 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 355 392 OD1_GB_1_Protein_46 O_GB_1_Protein_51 1 1.652717e-03 3.771222e-06 ; 0.362839 1.810734e-01 1.712648e-01 2.001025e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 355 394 +OD1_GB_1_Protein_46 CD2_GB_1_Protein_52 1 0.000000e+00 6.752714e-07 ; 0.306048 -6.752714e-07 0.000000e+00 4.895325e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 400 +OD1_GB_1_Protein_46 CE1_GB_1_Protein_52 1 0.000000e+00 6.964481e-07 ; 0.306837 -6.964481e-07 0.000000e+00 6.243500e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 401 +OD1_GB_1_Protein_46 CE2_GB_1_Protein_52 1 0.000000e+00 7.374645e-07 ; 0.308303 -7.374645e-07 0.000000e+00 1.000115e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 402 +OD1_GB_1_Protein_46 CZ_GB_1_Protein_52 1 0.000000e+00 7.438302e-07 ; 0.308524 -7.438302e-07 0.000000e+00 1.075987e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 355 403 OD1_GB_1_Protein_46 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 355 405 -OD1_GB_1_Protein_46 CA_GB_1_Protein_53 1 0.000000e+00 4.485294e-06 ; 0.358357 -4.485294e-06 3.507500e-05 1.542175e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 355 407 OD1_GB_1_Protein_46 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 355 412 OD1_GB_1_Protein_46 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 355 419 OD1_GB_1_Protein_46 O_GB_1_Protein_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 355 426 @@ -12053,7 +16440,7 @@ OD2_GB_1_Protein_46 O_GB_1_Protein_46 1 0.000000e+00 3.800260e-06 ; 0.3534 OD2_GB_1_Protein_46 N_GB_1_Protein_47 1 0.000000e+00 8.119063e-07 ; 0.310784 -8.119063e-07 3.807517e-01 1.710976e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 356 359 OD2_GB_1_Protein_46 CA_GB_1_Protein_47 1 0.000000e+00 4.774671e-06 ; 0.360229 -4.774671e-06 3.217830e-01 1.289346e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 356 360 OD2_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 7.175799e-07 ; 0.307602 -7.175799e-07 3.566242e-03 2.085743e-02 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 356 361 -OD2_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 5.729921e-07 ; 0.301888 -5.729921e-07 2.672250e-04 8.116045e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 356 362 +OD2_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 5.261630e-07 ; 0.299751 -5.261630e-07 2.672250e-04 8.116045e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 356 362 OD2_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 1.074536e-05 ; 0.385421 -1.074536e-05 8.730500e-03 1.982804e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 356 363 OD2_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 3.915385e-05 ; 0.429271 -3.915385e-05 9.967057e-03 1.790133e-02 0.004521 0.000458 1.965819e-06 0.485099 True md_ensemble 356 364 OD2_GB_1_Protein_46 C_GB_1_Protein_47 1 0.000000e+00 1.370250e-06 ; 0.324638 -1.370250e-06 1.359326e-01 4.133944e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 356 365 @@ -12071,8 +16458,12 @@ OD2_GB_1_Protein_46 CG2_GB_1_Protein_49 1 3.821547e-04 2.477095e-07 ; 0.2941 OD2_GB_1_Protein_46 C_GB_1_Protein_49 1 1.696518e-03 5.144820e-06 ; 0.380454 1.398577e-01 4.445972e-02 2.018525e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 356 377 OD2_GB_1_Protein_46 O_GB_1_Protein_49 1 0.000000e+00 2.550544e-06 ; 0.341890 -2.550544e-06 5.434450e-04 7.998850e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 356 378 OD2_GB_1_Protein_46 N_GB_1_Protein_50 1 1.010893e-03 2.302680e-06 ; 0.362734 1.109472e-01 1.726352e-02 1.611575e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 356 379 +OD2_GB_1_Protein_46 CB_GB_1_Protein_50 1 0.000000e+00 1.729768e-06 ; 0.331003 -1.729768e-06 0.000000e+00 7.266250e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 356 381 +OD2_GB_1_Protein_46 CG_GB_1_Protein_50 1 0.000000e+00 1.789577e-06 ; 0.331942 -1.789577e-06 0.000000e+00 9.632150e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 356 382 +OD2_GB_1_Protein_46 CD_GB_1_Protein_50 1 0.000000e+00 1.944307e-06 ; 0.334244 -1.944307e-06 0.000000e+00 1.997140e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 356 383 +OD2_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 2.030959e-06 ; 0.335461 -2.030959e-06 0.000000e+00 3.004405e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 356 384 +OD2_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 7.873175e-07 ; 0.309989 -7.873175e-07 0.000000e+00 1.780670e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 356 385 OD2_GB_1_Protein_46 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 387 -OD2_GB_1_Protein_46 N_GB_1_Protein_51 1 0.000000e+00 5.367739e-07 ; 0.300250 -5.367739e-07 2.432250e-05 0.000000e+00 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 356 388 OD2_GB_1_Protein_46 CA_GB_1_Protein_51 1 2.312484e-03 1.373738e-05 ; 0.425570 9.731812e-02 1.105226e-02 3.957400e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 356 389 OD2_GB_1_Protein_46 CB_GB_1_Protein_51 1 1.686621e-03 5.091925e-06 ; 0.380170 1.396667e-01 1.528361e-01 1.582967e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 356 390 OD2_GB_1_Protein_46 CG2_GB_1_Protein_51 1 0.000000e+00 6.662497e-06 ; 0.370371 -6.662497e-06 1.180827e-02 1.400207e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 356 392 @@ -12093,6 +16484,7 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_46 CA_GB_1_Protein_48 1 0.000000e+00 6.098618e-06 ; 0.367651 -6.098618e-06 9.999988e-01 8.916136e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 357 368 C_GB_1_Protein_46 CB_GB_1_Protein_48 1 0.000000e+00 8.075529e-06 ; 0.376355 -8.075529e-06 4.933972e-01 2.457339e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 357 369 C_GB_1_Protein_46 C_GB_1_Protein_48 1 1.954813e-03 1.146579e-05 ; 0.424668 8.331948e-02 6.603354e-01 4.322557e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 357 370 + C_GB_1_Protein_46 O_GB_1_Protein_48 1 0.000000e+00 6.635457e-07 ; 0.305602 -6.635457e-07 0.000000e+00 3.723292e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 357 371 C_GB_1_Protein_46 N_GB_1_Protein_49 1 1.528222e-03 3.796528e-06 ; 0.368016 1.537893e-01 9.917892e-01 6.471032e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 357 372 C_GB_1_Protein_46 CA_GB_1_Protein_49 1 4.850880e-03 3.941571e-05 ; 0.448375 1.492491e-01 9.963246e-01 7.541777e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 357 373 C_GB_1_Protein_46 CB_GB_1_Protein_49 1 5.646599e-03 5.975976e-05 ; 0.468566 1.333844e-01 7.716560e-01 9.816227e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 357 374 @@ -12110,7 +16502,7 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_46 O_GB_1_Protein_51 1 2.100684e-03 4.749301e-06 ; 0.362280 2.322906e-01 9.151615e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 357 394 O_GB_1_Protein_46 O_GB_1_Protein_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 358 358 O_GB_1_Protein_46 CB_GB_1_Protein_47 1 0.000000e+00 2.242899e-05 ; 0.409796 -2.242899e-05 9.999902e-01 9.998733e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 358 361 - O_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 1.316180e-06 ; 0.323551 -1.316180e-06 2.708525e-04 2.103971e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 362 + O_GB_1_Protein_46 CG_GB_1_Protein_47 1 0.000000e+00 1.259780e-06 ; 0.322372 -1.259780e-06 2.708525e-04 2.103971e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 362 O_GB_1_Protein_46 OD1_GB_1_Protein_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 8.932996e-02 3.239246e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 358 363 O_GB_1_Protein_46 OD2_GB_1_Protein_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 8.779667e-02 3.304556e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 358 364 O_GB_1_Protein_46 C_GB_1_Protein_47 1 0.000000e+00 9.871773e-07 ; 0.315888 -9.871773e-07 9.999977e-01 9.967525e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 365 @@ -12132,6 +16524,8 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_46 CB_GB_1_Protein_50 1 4.364581e-03 2.177446e-05 ; 0.413365 2.187146e-01 5.869128e-01 3.529350e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 358 381 O_GB_1_Protein_46 CG_GB_1_Protein_50 1 2.748849e-03 1.469590e-05 ; 0.418158 1.285421e-01 3.070186e-02 4.595000e-06 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 358 382 O_GB_1_Protein_46 CD_GB_1_Protein_50 1 3.449227e-03 1.690875e-05 ; 0.412159 1.759026e-01 1.446062e-01 2.020700e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 358 383 + O_GB_1_Protein_46 CE_GB_1_Protein_50 1 0.000000e+00 2.056358e-06 ; 0.335808 -2.056358e-06 0.000000e+00 5.344800e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 358 384 + O_GB_1_Protein_46 NZ_GB_1_Protein_50 1 0.000000e+00 8.560405e-07 ; 0.312158 -8.560405e-07 0.000000e+00 6.020225e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 358 385 O_GB_1_Protein_46 C_GB_1_Protein_50 1 9.467900e-04 9.537463e-07 ; 0.316614 2.349711e-01 9.990543e-01 4.000975e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 386 O_GB_1_Protein_46 O_GB_1_Protein_50 1 5.084433e-03 2.829513e-05 ; 0.420964 2.284091e-01 8.060075e-01 0.000000e+00 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 358 387 O_GB_1_Protein_46 N_GB_1_Protein_51 1 2.745936e-04 8.021662e-08 ; 0.257590 2.349938e-01 9.997967e-01 3.858800e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 358 388 @@ -12139,6 +16533,7 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_46 CB_GB_1_Protein_51 1 3.885334e-03 1.619997e-05 ; 0.401188 2.329606e-01 9.354476e-01 4.000150e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 358 390 O_GB_1_Protein_46 C_GB_1_Protein_51 1 2.283704e-03 5.721567e-06 ; 0.368535 2.278791e-01 7.921500e-01 0.000000e+00 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 393 O_GB_1_Protein_46 O_GB_1_Protein_51 1 9.893122e-04 1.041239e-06 ; 0.318936 2.349937e-01 9.997928e-01 2.000950e-04 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 358 394 + O_GB_1_Protein_46 CZ_GB_1_Protein_52 1 0.000000e+00 8.865371e-07 ; 0.313070 -8.865371e-07 0.000000e+00 7.964550e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 358 403 O_GB_1_Protein_46 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 358 405 O_GB_1_Protein_46 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 358 412 O_GB_1_Protein_46 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 358 419 @@ -12152,13 +16547,13 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_47 CA_GB_1_Protein_48 1 0.000000e+00 2.863605e-06 ; 0.345204 -2.863605e-06 9.999895e-01 9.999087e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 359 368 N_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 2.962761e-06 ; 0.346185 -2.962761e-06 7.365799e-01 1.724327e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 359 369 N_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 1.893835e-06 ; 0.333512 -1.893835e-06 1.987570e-01 2.564492e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 359 370 + N_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 2.514879e-07 ; 0.281866 -2.514879e-07 0.000000e+00 1.121879e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 359 371 N_GB_1_Protein_47 N_GB_1_Protein_49 1 2.216562e-03 7.612704e-06 ; 0.388427 1.613470e-01 3.929964e-01 2.002365e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 359 372 N_GB_1_Protein_47 CA_GB_1_Protein_49 1 6.638455e-03 7.534091e-05 ; 0.474053 1.462323e-01 9.534988e-02 7.966450e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 359 373 - N_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 8.659010e-07 ; 0.312456 -8.659010e-07 8.556750e-05 9.033275e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 359 375 + N_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 7.213826e-07 ; 0.307738 -7.213826e-07 8.556750e-05 9.033275e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 359 375 + N_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 3.179427e-06 ; 0.348227 -3.179427e-06 0.000000e+00 1.555735e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 359 376 N_GB_1_Protein_47 N_GB_1_Protein_50 1 2.680445e-03 1.005740e-05 ; 0.394197 1.785945e-01 1.579215e-01 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 359 379 N_GB_1_Protein_47 CA_GB_1_Protein_50 1 7.605245e-03 6.222624e-05 ; 0.448894 2.323769e-01 9.177481e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 359 380 - N_GB_1_Protein_47 CG_GB_1_Protein_50 1 0.000000e+00 4.975946e-06 ; 0.361471 -4.975946e-06 3.017500e-05 1.999800e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 359 382 - N_GB_1_Protein_47 N_GB_1_Protein_51 1 0.000000e+00 1.199281e-06 ; 0.321053 -1.199281e-06 2.657000e-05 0.000000e+00 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 359 388 CA_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 3.707263e-05 ; 0.427321 -3.707263e-05 1.000000e+00 9.999877e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 360 369 CA_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 9.933780e-06 ; 0.382907 -9.933780e-06 9.999902e-01 9.999879e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 370 CA_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 3.743380e-05 ; 0.427667 -3.743380e-05 7.350437e-02 6.698007e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 360 371 @@ -12166,8 +16561,9 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 3.205644e-05 ; 0.422175 -3.205644e-05 1.000000e+00 4.156001e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 373 CA_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 1.609127e-04 ; 0.482928 -1.609127e-04 4.445372e-01 2.177261e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 374 CA_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 3.834812e-06 ; 0.353708 -3.834812e-06 3.453440e-03 6.143310e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 360 375 - CA_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 3.619583e-05 ; 0.426470 -3.619583e-05 7.240000e-06 1.085400e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 360 376 + CA_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 2.339565e-05 ; 0.411239 -2.339565e-05 7.240000e-06 1.085400e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 360 376 CA_GB_1_Protein_47 C_GB_1_Protein_49 1 5.481939e-03 6.672932e-05 ; 0.479620 1.125879e-01 7.891753e-01 1.982560e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 377 + CA_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 3.162729e-06 ; 0.348074 -3.162729e-06 0.000000e+00 2.802208e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 360 378 CA_GB_1_Protein_47 N_GB_1_Protein_50 1 2.209215e-03 7.084570e-06 ; 0.384013 1.722276e-01 9.996175e-01 3.567537e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 360 379 CA_GB_1_Protein_47 CA_GB_1_Protein_50 1 2.997158e-03 1.516257e-05 ; 0.414328 1.481107e-01 9.999401e-01 7.856415e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 380 CA_GB_1_Protein_47 CB_GB_1_Protein_50 1 9.354967e-03 1.422254e-04 ; 0.497725 1.538323e-01 9.136323e-01 5.952710e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 360 381 @@ -12176,29 +16572,72 @@ OD2_GB_1_Protein_46 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_47 CE_GB_1_Protein_50 1 4.288698e-03 3.079742e-05 ; 0.439236 1.493058e-01 9.112548e-01 6.885067e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 360 384 CA_GB_1_Protein_47 NZ_GB_1_Protein_50 1 2.735005e-03 1.245522e-05 ; 0.407129 1.501430e-01 9.025516e-01 6.635022e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 360 385 CA_GB_1_Protein_47 C_GB_1_Protein_50 1 1.118190e-02 1.460549e-04 ; 0.485289 2.140205e-01 5.033467e-01 4.124275e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 386 + CA_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 4.276859e-06 ; 0.356939 -4.276859e-06 0.000000e+00 5.750225e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 360 387 CA_GB_1_Protein_47 N_GB_1_Protein_51 1 8.322801e-03 8.660314e-05 ; 0.467244 1.999611e-01 3.177415e-01 0.000000e+00 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 360 388 CA_GB_1_Protein_47 CA_GB_1_Protein_51 1 2.296676e-02 7.740284e-04 ; 0.568342 1.703659e-01 1.206443e-01 3.998600e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 389 - CA_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 8.466432e-05 ; 0.457764 -8.466432e-05 1.814600e-04 1.706865e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 390 + CA_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 7.677847e-05 ; 0.454050 -7.677847e-05 1.814600e-04 1.706865e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 360 390 + CA_GB_1_Protein_47 OG1_GB_1_Protein_51 1 0.000000e+00 6.039314e-06 ; 0.367352 -6.039314e-06 0.000000e+00 6.874600e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 360 391 + CA_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 2.768565e-05 ; 0.417050 -2.768565e-05 0.000000e+00 1.643895e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 360 392 + CA_GB_1_Protein_47 CD1_GB_1_Protein_52 1 0.000000e+00 1.397527e-05 ; 0.393955 -1.397527e-05 0.000000e+00 7.884300e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 399 + CA_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 1.492177e-05 ; 0.396112 -1.492177e-05 0.000000e+00 1.377015e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 401 + CA_GB_1_Protein_47 CE2_GB_1_Protein_52 1 0.000000e+00 1.429888e-05 ; 0.394707 -1.429888e-05 0.000000e+00 9.540350e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 402 + CA_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 1.553351e-05 ; 0.397441 -1.553351e-05 0.000000e+00 1.974515e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 360 403 CB_GB_1_Protein_47 CA_GB_1_Protein_48 1 0.000000e+00 3.313551e-05 ; 0.423342 -3.313551e-05 9.999870e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 368 CB_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 1.772600e-05 ; 0.401838 -1.772600e-05 5.835530e-01 3.858072e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 361 369 CB_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 7.790188e-05 ; 0.454600 -7.790188e-05 1.023414e-02 5.618634e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 370 - CB_GB_1_Protein_47 N_GB_1_Protein_50 1 0.000000e+00 5.739623e-06 ; 0.365797 -5.739623e-06 3.839500e-05 2.876605e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 361 379 + CB_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 2.317421e-06 ; 0.339170 -2.317421e-06 0.000000e+00 2.595553e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 361 371 + CB_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 3.860393e-06 ; 0.353904 -3.860393e-06 0.000000e+00 1.235069e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 361 372 + CB_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 3.067264e-05 ; 0.420626 -3.067264e-05 0.000000e+00 1.439128e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 373 + CB_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 3.860571e-05 ; 0.428767 -3.860571e-05 0.000000e+00 1.193175e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 374 + CB_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 5.555633e-06 ; 0.364805 -5.555633e-06 0.000000e+00 5.172926e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 361 375 + CB_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 2.779892e-05 ; 0.417192 -2.779892e-05 0.000000e+00 7.482879e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 361 376 + CB_GB_1_Protein_47 C_GB_1_Protein_49 1 0.000000e+00 4.379024e-06 ; 0.357642 -4.379024e-06 0.000000e+00 2.104595e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 377 + CB_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 3.182723e-06 ; 0.348257 -3.182723e-06 0.000000e+00 2.958720e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 361 378 + CB_GB_1_Protein_47 N_GB_1_Protein_50 1 0.000000e+00 4.554931e-06 ; 0.358817 -4.554931e-06 3.839500e-05 2.876605e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 361 379 CB_GB_1_Protein_47 CA_GB_1_Protein_50 1 9.582162e-03 1.956764e-04 ; 0.522812 1.173083e-01 5.301744e-01 1.141280e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 380 - CB_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 6.970720e-05 ; 0.450408 -6.970720e-05 1.129675e-04 8.065652e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 361 381 + CB_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 6.689846e-05 ; 0.448867 -6.689846e-05 1.129675e-04 8.065652e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 361 381 CB_GB_1_Protein_47 CG_GB_1_Protein_50 1 0.000000e+00 5.755829e-05 ; 0.443277 -5.755829e-05 1.488501e-02 1.027393e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 361 382 CB_GB_1_Protein_47 CD_GB_1_Protein_50 1 5.570868e-03 5.653186e-05 ; 0.465295 1.372437e-01 7.623027e-01 8.546832e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 361 383 CB_GB_1_Protein_47 CE_GB_1_Protein_50 1 5.786543e-03 6.361668e-05 ; 0.471547 1.315853e-01 7.563933e-01 1.020552e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 361 384 CB_GB_1_Protein_47 NZ_GB_1_Protein_50 1 2.670196e-03 1.300126e-05 ; 0.411693 1.371011e-01 8.148123e-01 9.178297e-03 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 361 385 + CB_GB_1_Protein_47 C_GB_1_Protein_50 1 0.000000e+00 7.063302e-06 ; 0.372178 -7.063302e-06 0.000000e+00 1.109260e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 386 + CB_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 2.291868e-06 ; 0.338856 -2.291868e-06 0.000000e+00 1.312562e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 361 387 + CB_GB_1_Protein_47 CA_GB_1_Protein_51 1 0.000000e+00 3.477491e-05 ; 0.425049 -3.477491e-05 0.000000e+00 9.361450e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 389 + CB_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 3.890478e-05 ; 0.429042 -3.890478e-05 0.000000e+00 2.540142e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 361 390 + CB_GB_1_Protein_47 OG1_GB_1_Protein_51 1 0.000000e+00 2.960205e-06 ; 0.346160 -2.960205e-06 0.000000e+00 7.455750e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 361 391 + CB_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 1.487478e-05 ; 0.396008 -1.487478e-05 0.000000e+00 4.296135e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 361 392 + CB_GB_1_Protein_47 CD1_GB_1_Protein_52 1 0.000000e+00 6.845139e-06 ; 0.371206 -6.845139e-06 0.000000e+00 8.511575e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 399 + CB_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 7.368706e-06 ; 0.373493 -7.368706e-06 0.000000e+00 1.607140e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 401 + CB_GB_1_Protein_47 CE2_GB_1_Protein_52 1 0.000000e+00 6.987372e-06 ; 0.371843 -6.987372e-06 0.000000e+00 1.011580e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 402 + CB_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 7.405990e-06 ; 0.373650 -7.405990e-06 0.000000e+00 1.681557e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 361 403 + CB_GB_1_Protein_47 CG2_GB_1_Protein_53 1 0.000000e+00 1.192527e-05 ; 0.388782 -1.192527e-05 0.000000e+00 5.998425e-04 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 361 410 CG_GB_1_Protein_47 O_GB_1_Protein_47 1 0.000000e+00 3.715653e-07 ; 0.291185 -3.715653e-07 9.717484e-01 6.566255e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 362 366 CG_GB_1_Protein_47 N_GB_1_Protein_48 1 0.000000e+00 3.509384e-06 ; 0.351104 -3.509384e-06 9.939069e-01 7.572798e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 362 367 CG_GB_1_Protein_47 CA_GB_1_Protein_48 1 0.000000e+00 3.119730e-05 ; 0.421221 -3.119730e-05 9.439864e-01 3.388890e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 362 368 CG_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 7.800299e-06 ; 0.375269 -7.800299e-06 4.824104e-02 3.875970e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 362 369 + CG_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 2.167993e-06 ; 0.337291 -2.167993e-06 0.000000e+00 9.476425e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 370 + CG_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 8.412902e-07 ; 0.311706 -8.412902e-07 0.000000e+00 7.573084e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 362 371 + CG_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 1.056594e-06 ; 0.317682 -1.056594e-06 0.000000e+00 1.861987e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 362 372 + CG_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 8.999913e-06 ; 0.379769 -8.999913e-06 0.000000e+00 2.787430e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 362 373 + CG_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 1.308265e-05 ; 0.391794 -1.308265e-05 0.000000e+00 3.699059e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 362 374 + CG_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 1.285624e-06 ; 0.322918 -1.285624e-06 0.000000e+00 2.041718e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 362 375 + CG_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 7.274733e-06 ; 0.373094 -7.274733e-06 0.000000e+00 2.603022e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 362 376 + CG_GB_1_Protein_47 C_GB_1_Protein_49 1 0.000000e+00 3.111642e-06 ; 0.347602 -3.111642e-06 0.000000e+00 2.088635e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 377 + CG_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 6.708169e-07 ; 0.305879 -6.708169e-07 0.000000e+00 8.448762e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 362 378 CG_GB_1_Protein_47 CA_GB_1_Protein_50 1 4.171811e-03 6.097754e-05 ; 0.494471 7.135417e-02 2.365532e-02 2.290550e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 362 380 - CG_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 1.003957e-05 ; 0.383245 -1.003957e-05 2.588250e-05 2.326720e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 362 381 + CG_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 7.673484e-06 ; 0.374757 -7.673484e-06 2.588250e-05 2.326720e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 362 381 CG_GB_1_Protein_47 CG_GB_1_Protein_50 1 0.000000e+00 5.851800e-05 ; 0.443889 -5.851800e-05 2.495994e-02 4.044770e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 362 382 CG_GB_1_Protein_47 CD_GB_1_Protein_50 1 2.503932e-03 1.012444e-05 ; 0.399140 1.548153e-01 7.555987e-01 4.767215e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 362 383 CG_GB_1_Protein_47 CE_GB_1_Protein_50 1 1.864785e-03 5.817839e-06 ; 0.382257 1.494294e-01 7.835085e-01 5.895965e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 362 384 CG_GB_1_Protein_47 NZ_GB_1_Protein_50 1 4.288541e-04 3.041393e-07 ; 0.298626 1.511773e-01 7.980350e-01 5.671450e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 362 385 + CG_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 1.442193e-05 ; 0.394989 -1.442193e-05 0.000000e+00 1.025765e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 362 390 + CG_GB_1_Protein_47 OG1_GB_1_Protein_51 1 0.000000e+00 1.181722e-06 ; 0.320659 -1.181722e-06 0.000000e+00 5.981000e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 362 391 + CG_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 5.706751e-06 ; 0.365622 -5.706751e-06 0.000000e+00 2.256422e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 362 392 + CG_GB_1_Protein_47 CD1_GB_1_Protein_52 1 0.000000e+00 2.757894e-06 ; 0.344124 -2.757894e-06 0.000000e+00 7.332450e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 399 + CG_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 2.947190e-06 ; 0.346033 -2.947190e-06 0.000000e+00 1.283865e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 401 + CG_GB_1_Protein_47 CE2_GB_1_Protein_52 1 0.000000e+00 2.946582e-06 ; 0.346027 -2.946582e-06 0.000000e+00 1.281557e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 402 + CG_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 2.800594e-06 ; 0.344565 -2.800594e-06 0.000000e+00 8.320025e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 362 403 + CG_GB_1_Protein_47 CG1_GB_1_Protein_54 1 0.000000e+00 4.743989e-06 ; 0.360035 -4.743989e-06 0.000000e+00 4.711150e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 362 416 OD1_GB_1_Protein_47 OD1_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 363 363 OD1_GB_1_Protein_47 OD2_GB_1_Protein_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 363 364 OD1_GB_1_Protein_47 C_GB_1_Protein_47 1 0.000000e+00 1.120287e-06 ; 0.319235 -1.120287e-06 9.549992e-01 5.169961e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 365 @@ -12206,16 +16645,28 @@ OD1_GB_1_Protein_47 O_GB_1_Protein_47 1 0.000000e+00 9.230251e-07 ; 0.3141 OD1_GB_1_Protein_47 N_GB_1_Protein_48 1 0.000000e+00 1.233547e-06 ; 0.321808 -1.233547e-06 1.075382e-01 1.737663e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 363 367 OD1_GB_1_Protein_47 CA_GB_1_Protein_48 1 0.000000e+00 6.601584e-06 ; 0.370087 -6.601584e-06 9.088678e-02 1.338734e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 363 368 OD1_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 1.251754e-06 ; 0.322201 -1.251754e-06 1.525313e-02 1.588629e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 363 369 -OD1_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 371 -OD1_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 378 +OD1_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 5.180341e-07 ; 0.299362 -5.180341e-07 0.000000e+00 3.534884e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 370 +OD1_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 1.087536e-05 ; 0.385807 -1.087536e-05 0.000000e+00 1.105359e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 363 371 +OD1_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 4.678721e-07 ; 0.296832 -4.678721e-07 0.000000e+00 1.099099e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 363 372 +OD1_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 2.521865e-06 ; 0.341568 -2.521865e-06 0.000000e+00 1.574453e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 363 373 +OD1_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 4.431005e-06 ; 0.357994 -4.431005e-06 0.000000e+00 1.746556e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 363 374 +OD1_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 1.936269e-06 ; 0.334129 -1.936269e-06 0.000000e+00 1.191352e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 363 375 +OD1_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 3.201561e-06 ; 0.348428 -3.201561e-06 0.000000e+00 1.344600e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 363 376 +OD1_GB_1_Protein_47 C_GB_1_Protein_49 1 0.000000e+00 7.901689e-07 ; 0.310082 -7.901689e-07 0.000000e+00 1.832235e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 377 +OD1_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 6.917066e-06 ; 0.371530 -6.917066e-06 0.000000e+00 1.475255e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 363 378 OD1_GB_1_Protein_47 CA_GB_1_Protein_50 1 0.000000e+00 4.920783e-05 ; 0.437525 -4.920783e-05 1.553291e-02 1.944232e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 363 380 -OD1_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 2.095310e-06 ; 0.336334 -2.095310e-06 2.165400e-04 1.925335e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 363 381 +OD1_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 1.936537e-06 ; 0.334133 -1.936537e-06 2.165400e-04 1.925335e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 363 381 OD1_GB_1_Protein_47 CG_GB_1_Protein_50 1 0.000000e+00 7.809879e-06 ; 0.375307 -7.809879e-06 2.653821e-02 2.931340e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 363 382 OD1_GB_1_Protein_47 CD_GB_1_Protein_50 1 6.213862e-04 6.643952e-07 ; 0.319775 1.452903e-01 4.215840e-01 3.632570e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 363 383 OD1_GB_1_Protein_47 CE_GB_1_Protein_50 1 5.796665e-04 5.769023e-07 ; 0.315976 1.456110e-01 5.265591e-01 4.489732e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 363 384 OD1_GB_1_Protein_47 NZ_GB_1_Protein_50 1 1.215926e-04 2.285947e-08 ; 0.239346 1.616919e-01 7.416106e-01 3.736192e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 363 385 OD1_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 387 +OD1_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 3.564750e-06 ; 0.351562 -3.564750e-06 0.000000e+00 7.272275e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 363 390 +OD1_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 1.398102e-06 ; 0.325183 -1.398102e-06 0.000000e+00 1.432130e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 363 392 OD1_GB_1_Protein_47 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 394 +OD1_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 7.375476e-07 ; 0.308306 -7.375476e-07 0.000000e+00 1.001070e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 401 +OD1_GB_1_Protein_47 CE2_GB_1_Protein_52 1 0.000000e+00 7.282074e-07 ; 0.307979 -7.282074e-07 0.000000e+00 8.992250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 402 +OD1_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 6.764183e-07 ; 0.306092 -6.764183e-07 0.000000e+00 4.960250e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 363 403 OD1_GB_1_Protein_47 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 405 OD1_GB_1_Protein_47 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 412 OD1_GB_1_Protein_47 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 363 419 @@ -12230,16 +16681,28 @@ OD2_GB_1_Protein_47 O_GB_1_Protein_47 1 0.000000e+00 8.989798e-07 ; 0.3134 OD2_GB_1_Protein_47 N_GB_1_Protein_48 1 0.000000e+00 7.106532e-07 ; 0.307353 -7.106532e-07 1.037170e-01 1.756984e-01 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 364 367 OD2_GB_1_Protein_47 CA_GB_1_Protein_48 1 0.000000e+00 5.111019e-06 ; 0.362278 -5.111019e-06 9.212872e-02 1.388440e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 364 368 OD2_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 2.662545e-06 ; 0.343116 -2.662545e-06 1.818355e-02 1.855456e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 364 369 -OD2_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 371 -OD2_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 378 +OD2_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 5.517996e-07 ; 0.300941 -5.517996e-07 0.000000e+00 3.703992e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 364 370 +OD2_GB_1_Protein_47 O_GB_1_Protein_48 1 0.000000e+00 1.143235e-05 ; 0.387416 -1.143235e-05 0.000000e+00 1.129543e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 364 371 +OD2_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 3.396018e-07 ; 0.289011 -3.396018e-07 0.000000e+00 1.259902e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 364 372 +OD2_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 2.409475e-06 ; 0.340273 -2.409475e-06 0.000000e+00 1.998658e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 364 373 +OD2_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 5.613232e-06 ; 0.365119 -5.613232e-06 0.000000e+00 2.060802e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 364 374 +OD2_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 3.946850e-06 ; 0.354558 -3.946850e-06 0.000000e+00 1.354457e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 364 375 +OD2_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 8.338497e-06 ; 0.377361 -8.338497e-06 0.000000e+00 1.491204e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 364 376 +OD2_GB_1_Protein_47 C_GB_1_Protein_49 1 0.000000e+00 8.093898e-07 ; 0.310704 -8.093898e-07 0.000000e+00 2.284915e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 364 377 +OD2_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 1.380288e-05 ; 0.393548 -1.380288e-05 0.000000e+00 1.645928e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 364 378 OD2_GB_1_Protein_47 CA_GB_1_Protein_50 1 2.385059e-03 1.710477e-05 ; 0.439140 8.314210e-02 1.725659e-02 1.136192e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 364 380 -OD2_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 1.844368e-06 ; 0.332778 -1.844368e-06 4.383775e-04 1.194575e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 364 381 +OD2_GB_1_Protein_47 CB_GB_1_Protein_50 1 0.000000e+00 1.835256e-06 ; 0.332640 -1.835256e-06 4.383775e-04 1.194575e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 364 381 OD2_GB_1_Protein_47 CG_GB_1_Protein_50 1 6.358300e-04 1.217900e-06 ; 0.352407 8.298707e-02 2.594310e-02 1.716808e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 364 382 OD2_GB_1_Protein_47 CD_GB_1_Protein_50 1 6.554516e-04 6.921939e-07 ; 0.319115 1.551649e-01 4.137459e-01 2.580712e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 364 383 OD2_GB_1_Protein_47 CE_GB_1_Protein_50 1 6.288465e-04 6.663811e-07 ; 0.319298 1.483565e-01 5.213605e-01 4.063455e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 364 384 OD2_GB_1_Protein_47 NZ_GB_1_Protein_50 1 1.241571e-04 2.391082e-08 ; 0.240309 1.611717e-01 7.331885e-01 3.757167e-03 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 364 385 -OD2_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 387 +OD2_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 2.603803e-06 ; 0.342479 -2.603803e-06 0.000000e+00 7.972750e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 364 387 +OD2_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 3.632451e-06 ; 0.352114 -3.632451e-06 0.000000e+00 8.490125e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 364 390 +OD2_GB_1_Protein_47 OG1_GB_1_Protein_51 1 0.000000e+00 3.156060e-07 ; 0.287251 -3.156060e-07 0.000000e+00 8.013175e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 364 391 +OD2_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 1.454500e-06 ; 0.326257 -1.454500e-06 0.000000e+00 2.044947e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 364 392 OD2_GB_1_Protein_47 O_GB_1_Protein_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 394 +OD2_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 7.017304e-07 ; 0.307030 -7.017304e-07 0.000000e+00 6.634075e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 364 401 +OD2_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 7.355139e-07 ; 0.308235 -7.355139e-07 0.000000e+00 9.779550e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 364 403 OD2_GB_1_Protein_47 O_GB_1_Protein_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 405 OD2_GB_1_Protein_47 O_GB_1_Protein_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 412 OD2_GB_1_Protein_47 O_GB_1_Protein_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 364 419 @@ -12252,8 +16715,10 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 1.008406e-06 ; 0.316448 -1.008406e-06 1.000000e+00 9.168572e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 365 372 C_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 5.474891e-06 ; 0.364360 -5.474891e-06 9.999514e-01 7.341028e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 365 373 C_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 3.160395e-05 ; 0.421676 -3.160395e-05 3.667136e-01 2.575412e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 365 374 - C_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 1.105721e-06 ; 0.318887 -1.105721e-06 2.235100e-04 4.905151e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 365 375 + C_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 9.993039e-07 ; 0.316209 -9.993039e-07 2.235100e-04 4.905151e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 365 375 + C_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 4.398830e-06 ; 0.357776 -4.398830e-06 0.000000e+00 1.129938e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 365 376 C_GB_1_Protein_47 C_GB_1_Protein_49 1 1.964310e-03 9.794048e-06 ; 0.413325 9.849132e-02 8.111089e-01 3.231868e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 365 377 + C_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 6.337992e-07 ; 0.304436 -6.337992e-07 0.000000e+00 3.025062e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 365 378 C_GB_1_Protein_47 N_GB_1_Protein_50 1 8.886152e-04 1.218130e-06 ; 0.333296 1.620593e-01 9.989854e-01 4.972692e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 365 379 C_GB_1_Protein_47 CA_GB_1_Protein_50 1 2.541034e-03 1.025274e-05 ; 0.398999 1.574421e-01 9.994772e-01 5.786528e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 365 380 C_GB_1_Protein_47 CB_GB_1_Protein_50 1 5.432627e-03 5.022902e-05 ; 0.458132 1.468943e-01 4.345284e-01 3.552667e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 365 381 @@ -12261,7 +16726,10 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_47 CD_GB_1_Protein_50 1 2.132863e-03 6.077856e-06 ; 0.376529 1.871180e-01 9.153925e-01 2.006962e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 365 383 C_GB_1_Protein_47 CE_GB_1_Protein_50 1 2.457600e-03 8.295122e-06 ; 0.387304 1.820285e-01 9.107561e-01 2.358622e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 365 384 C_GB_1_Protein_47 NZ_GB_1_Protein_50 1 1.471256e-03 3.136261e-06 ; 0.358746 1.725458e-01 8.726494e-01 3.082135e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 365 385 - C_GB_1_Protein_47 C_GB_1_Protein_50 1 0.000000e+00 2.977671e-06 ; 0.346330 -2.977671e-06 1.490400e-04 3.567975e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 365 386 + C_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 9.131898e-07 ; 0.313844 -9.131898e-07 0.000000e+00 1.020457e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 365 387 + C_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 1.398684e-05 ; 0.393982 -1.398684e-05 0.000000e+00 7.938250e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 365 390 + C_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 4.757968e-06 ; 0.360124 -4.757968e-06 0.000000e+00 4.819525e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 365 392 + C_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 2.673803e-06 ; 0.343237 -2.673803e-06 0.000000e+00 5.717175e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 365 401 O_GB_1_Protein_47 O_GB_1_Protein_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 366 O_GB_1_Protein_47 CB_GB_1_Protein_48 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.991234e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 366 369 O_GB_1_Protein_47 C_GB_1_Protein_48 1 0.000000e+00 5.788848e-07 ; 0.302145 -5.788848e-07 9.999932e-01 9.827845e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 370 @@ -12269,6 +16737,8 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_47 N_GB_1_Protein_49 1 0.000000e+00 9.536255e-07 ; 0.314979 -9.536255e-07 9.771836e-01 5.885963e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 366 372 O_GB_1_Protein_47 CA_GB_1_Protein_49 1 0.000000e+00 4.797636e-06 ; 0.360373 -4.797636e-06 9.105597e-01 4.514293e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 366 373 O_GB_1_Protein_47 CB_GB_1_Protein_49 1 0.000000e+00 3.984804e-06 ; 0.354841 -3.984804e-06 3.758225e-03 2.316417e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 366 374 + O_GB_1_Protein_47 OG1_GB_1_Protein_49 1 0.000000e+00 9.299055e-07 ; 0.314318 -9.299055e-07 0.000000e+00 6.977221e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 366 375 + O_GB_1_Protein_47 CG2_GB_1_Protein_49 1 0.000000e+00 3.202636e-06 ; 0.348438 -3.202636e-06 0.000000e+00 1.417399e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 366 376 O_GB_1_Protein_47 C_GB_1_Protein_49 1 9.112240e-04 2.262321e-06 ; 0.367978 9.175636e-02 4.081899e-01 2.027425e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 377 O_GB_1_Protein_47 O_GB_1_Protein_49 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.106419e-02 6.664164e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 366 378 O_GB_1_Protein_47 N_GB_1_Protein_50 1 3.131912e-04 1.626212e-07 ; 0.283505 1.507933e-01 8.878221e-01 6.389337e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 366 379 @@ -12278,9 +16748,15 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_47 CD_GB_1_Protein_50 1 4.175320e-04 2.632034e-07 ; 0.292820 1.655877e-01 9.357433e-01 4.150000e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 366 383 O_GB_1_Protein_47 CE_GB_1_Protein_50 1 3.245304e-04 1.654348e-07 ; 0.282637 1.591563e-01 9.276128e-01 5.077527e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 366 384 O_GB_1_Protein_47 NZ_GB_1_Protein_50 1 1.632216e-04 3.877618e-08 ; 0.248865 1.717632e-01 9.186988e-01 3.328942e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 366 385 - O_GB_1_Protein_47 C_GB_1_Protein_50 1 0.000000e+00 1.144492e-06 ; 0.319804 -1.144492e-06 6.955750e-05 1.332682e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 386 - O_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 387 + O_GB_1_Protein_47 C_GB_1_Protein_50 1 0.000000e+00 9.418974e-07 ; 0.314654 -9.418974e-07 6.955750e-05 1.332682e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 386 + O_GB_1_Protein_47 O_GB_1_Protein_50 1 0.000000e+00 9.957253e-06 ; 0.382982 -9.957253e-06 0.000000e+00 5.819200e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 366 387 + O_GB_1_Protein_47 CA_GB_1_Protein_51 1 0.000000e+00 4.703286e-06 ; 0.359777 -4.703286e-06 0.000000e+00 1.266315e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 366 389 + O_GB_1_Protein_47 CB_GB_1_Protein_51 1 0.000000e+00 4.852818e-06 ; 0.360717 -4.852818e-06 0.000000e+00 1.670202e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 366 390 + O_GB_1_Protein_47 OG1_GB_1_Protein_51 1 0.000000e+00 4.183003e-07 ; 0.294074 -4.183003e-07 0.000000e+00 1.461992e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 366 391 + O_GB_1_Protein_47 CG2_GB_1_Protein_51 1 0.000000e+00 1.706153e-06 ; 0.330624 -1.706153e-06 0.000000e+00 1.286417e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 366 392 O_GB_1_Protein_47 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 394 + O_GB_1_Protein_47 CE1_GB_1_Protein_52 1 0.000000e+00 8.466495e-07 ; 0.311871 -8.466495e-07 0.000000e+00 5.496425e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 401 + O_GB_1_Protein_47 CZ_GB_1_Protein_52 1 0.000000e+00 8.911172e-07 ; 0.313204 -8.911172e-07 0.000000e+00 8.311075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 366 403 O_GB_1_Protein_47 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 405 O_GB_1_Protein_47 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 412 O_GB_1_Protein_47 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 366 419 @@ -12294,17 +16770,24 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_48 OG1_GB_1_Protein_49 1 0.000000e+00 2.686287e-07 ; 0.283419 -2.686287e-07 4.495122e-03 4.290943e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 367 375 N_GB_1_Protein_48 CG2_GB_1_Protein_49 1 0.000000e+00 1.886658e-05 ; 0.403932 -1.886658e-05 1.861300e-02 9.951984e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 367 376 N_GB_1_Protein_48 C_GB_1_Protein_49 1 1.376771e-03 6.689971e-06 ; 0.411554 7.083362e-02 4.120487e-01 4.058418e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 367 377 + N_GB_1_Protein_48 O_GB_1_Protein_49 1 0.000000e+00 2.858610e-07 ; 0.284892 -2.858610e-07 0.000000e+00 1.521801e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 367 378 N_GB_1_Protein_48 N_GB_1_Protein_50 1 1.542244e-03 3.770993e-06 ; 0.367043 1.576850e-01 9.499472e-01 5.456242e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 367 379 N_GB_1_Protein_48 CA_GB_1_Protein_50 1 6.125025e-03 5.485715e-05 ; 0.455709 1.709710e-01 8.320372e-01 3.094092e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 367 380 + N_GB_1_Protein_48 CB_GB_1_Protein_50 1 0.000000e+00 4.043186e-06 ; 0.355271 -4.043186e-06 0.000000e+00 9.862575e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 367 381 N_GB_1_Protein_48 CG_GB_1_Protein_50 1 0.000000e+00 4.576477e-05 ; 0.434888 -4.576477e-05 1.115290e-02 1.463815e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 367 382 N_GB_1_Protein_48 CD_GB_1_Protein_50 1 4.693460e-03 3.268713e-05 ; 0.436999 1.684804e-01 1.134261e-01 2.201400e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 367 383 N_GB_1_Protein_48 CE_GB_1_Protein_50 1 3.215168e-03 2.331715e-05 ; 0.439959 1.108337e-01 6.799507e-02 1.809082e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 367 384 N_GB_1_Protein_48 NZ_GB_1_Protein_50 1 1.472105e-03 6.613642e-06 ; 0.406210 8.191754e-02 5.693670e-02 3.902032e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 367 385 + N_GB_1_Protein_48 CB_GB_1_Protein_51 1 0.000000e+00 8.190940e-06 ; 0.376800 -8.190940e-06 0.000000e+00 8.551500e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 367 390 + N_GB_1_Protein_48 OG1_GB_1_Protein_51 1 0.000000e+00 7.063534e-07 ; 0.307198 -7.063534e-07 0.000000e+00 7.587825e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 367 391 + N_GB_1_Protein_48 CG2_GB_1_Protein_51 1 0.000000e+00 3.200870e-06 ; 0.348422 -3.200870e-06 0.000000e+00 1.652125e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 367 392 + N_GB_1_Protein_48 CE1_GB_1_Protein_52 1 0.000000e+00 1.617383e-06 ; 0.329155 -1.617383e-06 0.000000e+00 7.986850e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 367 401 + N_GB_1_Protein_48 CZ_GB_1_Protein_52 1 0.000000e+00 1.599629e-06 ; 0.328853 -1.599629e-06 0.000000e+00 7.295625e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 367 403 CA_GB_1_Protein_48 CB_GB_1_Protein_49 1 0.000000e+00 6.761196e-05 ; 0.449264 -6.761196e-05 9.999962e-01 9.999945e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 374 CA_GB_1_Protein_48 OG1_GB_1_Protein_49 1 0.000000e+00 1.088913e-05 ; 0.385848 -1.088913e-05 8.464917e-01 7.565019e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 368 375 CA_GB_1_Protein_48 CG2_GB_1_Protein_49 1 0.000000e+00 1.708026e-05 ; 0.400597 -1.708026e-05 9.522930e-01 7.166391e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 368 376 CA_GB_1_Protein_48 C_GB_1_Protein_49 1 0.000000e+00 1.746121e-05 ; 0.401334 -1.746121e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 377 - CA_GB_1_Protein_48 O_GB_1_Protein_49 1 0.000000e+00 6.520316e-06 ; 0.369705 -6.520316e-06 4.139500e-05 7.050564e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 368 378 + CA_GB_1_Protein_48 O_GB_1_Protein_49 1 0.000000e+00 5.222405e-06 ; 0.362930 -5.222405e-06 4.139500e-05 7.050564e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 368 378 CA_GB_1_Protein_48 N_GB_1_Protein_50 1 0.000000e+00 5.527234e-06 ; 0.364650 -5.527234e-06 9.999918e-01 5.514026e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 368 379 CA_GB_1_Protein_48 CA_GB_1_Protein_50 1 0.000000e+00 4.423527e-05 ; 0.433658 -4.423527e-05 9.999865e-01 5.497604e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 380 CA_GB_1_Protein_48 CB_GB_1_Protein_50 1 0.000000e+00 9.548271e-05 ; 0.462374 -9.548271e-05 1.133322e-01 1.830368e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 368 381 @@ -12312,15 +16795,59 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_48 CD_GB_1_Protein_50 1 4.324903e-03 5.973538e-05 ; 0.489827 7.828185e-02 7.931924e-01 6.122695e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 368 383 CA_GB_1_Protein_48 CE_GB_1_Protein_50 1 3.605149e-03 4.098329e-05 ; 0.474184 7.928292e-02 7.738491e-01 5.780888e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 368 384 CA_GB_1_Protein_48 NZ_GB_1_Protein_50 1 1.517575e-03 8.003225e-06 ; 0.417208 7.194078e-02 3.546373e-01 3.368676e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 368 385 + CA_GB_1_Protein_48 C_GB_1_Protein_50 1 0.000000e+00 9.718985e-06 ; 0.382210 -9.718985e-06 0.000000e+00 5.371956e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 386 + CA_GB_1_Protein_48 O_GB_1_Protein_50 1 0.000000e+00 6.130811e-06 ; 0.367813 -6.130811e-06 0.000000e+00 5.820683e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 368 387 + CA_GB_1_Protein_48 N_GB_1_Protein_51 1 0.000000e+00 3.805647e-06 ; 0.353483 -3.805647e-06 0.000000e+00 9.642457e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 368 388 + CA_GB_1_Protein_48 CA_GB_1_Protein_51 1 0.000000e+00 4.441118e-05 ; 0.433801 -4.441118e-05 0.000000e+00 2.935560e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 389 + CA_GB_1_Protein_48 CB_GB_1_Protein_51 1 0.000000e+00 5.460063e-05 ; 0.441333 -5.460063e-05 0.000000e+00 3.115688e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 390 + CA_GB_1_Protein_48 OG1_GB_1_Protein_51 1 0.000000e+00 5.606328e-06 ; 0.365082 -5.606328e-06 0.000000e+00 1.329191e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 368 391 + CA_GB_1_Protein_48 CG2_GB_1_Protein_51 1 0.000000e+00 2.043112e-05 ; 0.406622 -2.043112e-05 0.000000e+00 2.341318e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 368 392 + CA_GB_1_Protein_48 C_GB_1_Protein_51 1 0.000000e+00 1.492505e-05 ; 0.396120 -1.492505e-05 0.000000e+00 1.379682e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 393 + CA_GB_1_Protein_48 O_GB_1_Protein_51 1 0.000000e+00 4.922175e-06 ; 0.361143 -4.922175e-06 0.000000e+00 1.899037e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 368 394 + CA_GB_1_Protein_48 CA_GB_1_Protein_52 1 0.000000e+00 6.762336e-05 ; 0.449271 -6.762336e-05 0.000000e+00 5.832100e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 396 + CA_GB_1_Protein_48 CB_GB_1_Protein_52 1 0.000000e+00 3.591479e-05 ; 0.426193 -3.591479e-05 0.000000e+00 1.233095e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 368 397 + CA_GB_1_Protein_48 CD1_GB_1_Protein_52 1 0.000000e+00 1.519711e-05 ; 0.396716 -1.519711e-05 0.000000e+00 1.619525e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 399 + CA_GB_1_Protein_48 CD2_GB_1_Protein_52 1 0.000000e+00 1.448045e-05 ; 0.395123 -1.448045e-05 0.000000e+00 1.061745e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 400 + CA_GB_1_Protein_48 CE1_GB_1_Protein_52 1 0.000000e+00 7.068141e-06 ; 0.372199 -7.068141e-06 0.000000e+00 6.171712e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 401 + CA_GB_1_Protein_48 CE2_GB_1_Protein_52 1 0.000000e+00 1.692997e-05 ; 0.400302 -1.692997e-05 0.000000e+00 4.495375e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 402 + CA_GB_1_Protein_48 CZ_GB_1_Protein_52 1 0.000000e+00 8.340813e-06 ; 0.377370 -8.340813e-06 0.000000e+00 6.016647e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 368 403 + CA_GB_1_Protein_48 CB_GB_1_Protein_53 1 0.000000e+00 7.474147e-05 ; 0.453033 -7.474147e-05 0.000000e+00 1.344100e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 368 408 + CA_GB_1_Protein_48 OG1_GB_1_Protein_53 1 0.000000e+00 5.771090e-06 ; 0.365964 -5.771090e-06 0.000000e+00 4.798225e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 368 409 + CA_GB_1_Protein_48 CG2_GB_1_Protein_53 1 0.000000e+00 2.498870e-05 ; 0.413503 -2.498870e-05 0.000000e+00 6.862175e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 368 410 CB_GB_1_Protein_48 CA_GB_1_Protein_49 1 0.000000e+00 1.826219e-05 ; 0.402837 -1.826219e-05 1.000000e+00 9.999811e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 373 CB_GB_1_Protein_48 CB_GB_1_Protein_49 1 0.000000e+00 1.044685e-05 ; 0.384517 -1.044685e-05 9.998619e-01 7.829817e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 374 CB_GB_1_Protein_48 OG1_GB_1_Protein_49 1 0.000000e+00 4.745586e-06 ; 0.360046 -4.745586e-06 8.816874e-02 5.225947e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 369 375 CB_GB_1_Protein_48 CG2_GB_1_Protein_49 1 0.000000e+00 3.400628e-06 ; 0.350184 -3.400628e-06 9.367574e-01 1.074654e-01 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 369 376 CB_GB_1_Protein_48 C_GB_1_Protein_49 1 0.000000e+00 3.938832e-06 ; 0.354498 -3.938832e-06 3.017897e-03 6.060545e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 377 - CB_GB_1_Protein_48 N_GB_1_Protein_50 1 0.000000e+00 4.572109e-06 ; 0.358930 -4.572109e-06 7.387500e-06 1.687309e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 369 379 - CB_GB_1_Protein_48 CD_GB_1_Protein_50 1 0.000000e+00 1.669242e-05 ; 0.399831 -1.669242e-05 4.943000e-05 5.767079e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 383 + CB_GB_1_Protein_48 O_GB_1_Protein_49 1 0.000000e+00 1.651942e-06 ; 0.329736 -1.651942e-06 0.000000e+00 2.763899e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 369 378 + CB_GB_1_Protein_48 N_GB_1_Protein_50 1 0.000000e+00 3.100236e-06 ; 0.347496 -3.100236e-06 7.387500e-06 1.687309e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 369 379 + CB_GB_1_Protein_48 CA_GB_1_Protein_50 1 0.000000e+00 2.479381e-05 ; 0.413233 -2.479381e-05 0.000000e+00 1.940356e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 380 + CB_GB_1_Protein_48 CB_GB_1_Protein_50 1 0.000000e+00 1.179883e-05 ; 0.388436 -1.179883e-05 0.000000e+00 1.065803e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 381 + CB_GB_1_Protein_48 CG_GB_1_Protein_50 1 0.000000e+00 1.997675e-05 ; 0.405861 -1.997675e-05 0.000000e+00 1.015374e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 382 + CB_GB_1_Protein_48 CD_GB_1_Protein_50 1 0.000000e+00 1.335840e-05 ; 0.392476 -1.335840e-05 4.943000e-05 5.767079e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 383 CB_GB_1_Protein_48 CE_GB_1_Protein_50 1 0.000000e+00 1.826239e-05 ; 0.402837 -1.826239e-05 1.795305e-03 5.563365e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 384 CB_GB_1_Protein_48 NZ_GB_1_Protein_50 1 0.000000e+00 1.915185e-05 ; 0.404437 -1.915185e-05 8.974725e-04 3.331802e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 369 385 + CB_GB_1_Protein_48 C_GB_1_Protein_50 1 0.000000e+00 4.074789e-06 ; 0.355502 -4.074789e-06 0.000000e+00 4.785484e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 386 + CB_GB_1_Protein_48 O_GB_1_Protein_50 1 0.000000e+00 8.128872e-06 ; 0.376561 -8.128872e-06 0.000000e+00 5.899964e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 369 387 + CB_GB_1_Protein_48 N_GB_1_Protein_51 1 0.000000e+00 1.715529e-06 ; 0.330775 -1.715529e-06 0.000000e+00 1.114473e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 369 388 + CB_GB_1_Protein_48 CA_GB_1_Protein_51 1 0.000000e+00 2.133602e-05 ; 0.408093 -2.133602e-05 0.000000e+00 3.470249e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 389 + CB_GB_1_Protein_48 CB_GB_1_Protein_51 1 0.000000e+00 2.903967e-05 ; 0.418713 -2.903967e-05 0.000000e+00 2.908065e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 390 + CB_GB_1_Protein_48 OG1_GB_1_Protein_51 1 0.000000e+00 5.596758e-06 ; 0.365030 -5.596758e-06 0.000000e+00 1.247262e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 369 391 + CB_GB_1_Protein_48 CG2_GB_1_Protein_51 1 0.000000e+00 2.118940e-05 ; 0.407859 -2.118940e-05 0.000000e+00 2.385276e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 369 392 + CB_GB_1_Protein_48 C_GB_1_Protein_51 1 0.000000e+00 5.176715e-06 ; 0.362664 -5.176715e-06 0.000000e+00 9.525625e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 393 + CB_GB_1_Protein_48 O_GB_1_Protein_51 1 0.000000e+00 1.726362e-06 ; 0.330949 -1.726362e-06 0.000000e+00 1.426445e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 369 394 + CB_GB_1_Protein_48 CA_GB_1_Protein_52 1 0.000000e+00 2.724212e-05 ; 0.416489 -2.724212e-05 0.000000e+00 1.423892e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 396 + CB_GB_1_Protein_48 CB_GB_1_Protein_52 1 0.000000e+00 1.367455e-05 ; 0.393242 -1.367455e-05 0.000000e+00 1.928142e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 369 397 + CB_GB_1_Protein_48 CG_GB_1_Protein_52 1 0.000000e+00 5.427165e-06 ; 0.364095 -5.427165e-06 0.000000e+00 1.431737e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 398 + CB_GB_1_Protein_48 CD1_GB_1_Protein_52 1 0.000000e+00 6.030037e-06 ; 0.367305 -6.030037e-06 0.000000e+00 3.818182e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 399 + CB_GB_1_Protein_48 CD2_GB_1_Protein_52 1 0.000000e+00 5.873790e-06 ; 0.366502 -5.873790e-06 0.000000e+00 2.961085e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 400 + CB_GB_1_Protein_48 CE1_GB_1_Protein_52 1 0.000000e+00 4.852607e-06 ; 0.360715 -4.852607e-06 0.000000e+00 1.000619e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 401 + CB_GB_1_Protein_48 CE2_GB_1_Protein_52 1 0.000000e+00 6.254543e-06 ; 0.368425 -6.254543e-06 0.000000e+00 6.813202e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 402 + CB_GB_1_Protein_48 CZ_GB_1_Protein_52 1 0.000000e+00 5.409617e-06 ; 0.363997 -5.409617e-06 0.000000e+00 1.160167e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 369 403 + CB_GB_1_Protein_48 CA_GB_1_Protein_53 1 0.000000e+00 2.572010e-05 ; 0.414498 -2.572010e-05 0.000000e+00 8.696725e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 407 + CB_GB_1_Protein_48 CB_GB_1_Protein_53 1 0.000000e+00 2.925662e-05 ; 0.418972 -2.925662e-05 0.000000e+00 2.734522e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 369 408 + CB_GB_1_Protein_48 OG1_GB_1_Protein_53 1 0.000000e+00 2.204514e-06 ; 0.337761 -2.204514e-06 0.000000e+00 7.339175e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 369 409 + CB_GB_1_Protein_48 CG2_GB_1_Protein_53 1 0.000000e+00 1.047123e-05 ; 0.384592 -1.047123e-05 0.000000e+00 2.450315e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 369 410 C_GB_1_Protein_48 OG1_GB_1_Protein_49 1 0.000000e+00 5.121517e-06 ; 0.362340 -5.121517e-06 9.975951e-01 8.403843e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 370 375 C_GB_1_Protein_48 CG2_GB_1_Protein_49 1 0.000000e+00 2.291044e-06 ; 0.338846 -2.291044e-06 9.999160e-01 9.890478e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 370 376 C_GB_1_Protein_48 O_GB_1_Protein_49 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.864316e-01 9.292221e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 370 378 @@ -12331,6 +16858,17 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 C_GB_1_Protein_48 CD_GB_1_Protein_50 1 0.000000e+00 2.764956e-06 ; 0.344197 -2.764956e-06 4.115903e-01 4.629918e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 370 383 C_GB_1_Protein_48 CE_GB_1_Protein_50 1 1.608275e-03 9.059907e-06 ; 0.421820 7.137351e-02 3.358351e-01 3.249841e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 370 384 C_GB_1_Protein_48 NZ_GB_1_Protein_50 1 0.000000e+00 1.306580e-06 ; 0.323354 -1.306580e-06 1.050531e-01 2.345513e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 370 385 + C_GB_1_Protein_48 C_GB_1_Protein_50 1 0.000000e+00 2.077717e-06 ; 0.336098 -2.077717e-06 0.000000e+00 7.495457e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 370 386 + C_GB_1_Protein_48 O_GB_1_Protein_50 1 0.000000e+00 1.065637e-06 ; 0.317907 -1.065637e-06 0.000000e+00 5.332043e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 370 387 + C_GB_1_Protein_48 N_GB_1_Protein_51 1 0.000000e+00 8.595113e-07 ; 0.312263 -8.595113e-07 0.000000e+00 1.328951e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 370 388 + C_GB_1_Protein_48 CA_GB_1_Protein_51 1 0.000000e+00 7.575725e-06 ; 0.374356 -7.575725e-06 0.000000e+00 1.753152e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 370 389 + C_GB_1_Protein_48 CB_GB_1_Protein_51 1 0.000000e+00 9.333681e-06 ; 0.380923 -9.333681e-06 0.000000e+00 2.199935e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 370 390 + C_GB_1_Protein_48 OG1_GB_1_Protein_51 1 0.000000e+00 1.186291e-06 ; 0.320762 -1.186291e-06 0.000000e+00 1.149966e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 370 391 + C_GB_1_Protein_48 CG2_GB_1_Protein_51 1 0.000000e+00 3.758125e-06 ; 0.353113 -3.758125e-06 0.000000e+00 1.544589e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 370 392 + C_GB_1_Protein_48 O_GB_1_Protein_51 1 0.000000e+00 8.724327e-07 ; 0.312652 -8.724327e-07 0.000000e+00 6.985575e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 370 394 + C_GB_1_Protein_48 CE1_GB_1_Protein_52 1 0.000000e+00 2.930390e-06 ; 0.345868 -2.930390e-06 0.000000e+00 1.221602e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 370 401 + C_GB_1_Protein_48 CE2_GB_1_Protein_52 1 0.000000e+00 2.703668e-06 ; 0.343555 -2.703668e-06 0.000000e+00 6.245425e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 370 402 + C_GB_1_Protein_48 CZ_GB_1_Protein_52 1 0.000000e+00 2.848584e-06 ; 0.345053 -2.848584e-06 0.000000e+00 9.589550e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 370 403 O_GB_1_Protein_48 O_GB_1_Protein_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 371 O_GB_1_Protein_48 CB_GB_1_Protein_49 1 0.000000e+00 6.369350e-06 ; 0.368984 -6.369350e-06 1.000000e+00 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 371 374 O_GB_1_Protein_48 OG1_GB_1_Protein_49 1 0.000000e+00 6.100680e-06 ; 0.367662 -6.100680e-06 1.640195e-02 7.381505e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 371 375 @@ -12344,9 +16882,25 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 O_GB_1_Protein_48 CD_GB_1_Protein_50 1 0.000000e+00 8.990038e-07 ; 0.313434 -8.990038e-07 1.609933e-01 9.431207e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 371 383 O_GB_1_Protein_48 CE_GB_1_Protein_50 1 0.000000e+00 1.790346e-06 ; 0.331954 -1.790346e-06 1.989779e-01 6.628789e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 371 384 O_GB_1_Protein_48 NZ_GB_1_Protein_50 1 0.000000e+00 1.038885e-06 ; 0.317235 -1.038885e-06 7.606739e-02 4.052450e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 371 385 - O_GB_1_Protein_48 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 387 - O_GB_1_Protein_48 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 394 + O_GB_1_Protein_48 C_GB_1_Protein_50 1 0.000000e+00 6.780174e-07 ; 0.306152 -6.780174e-07 0.000000e+00 5.328743e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 386 + O_GB_1_Protein_48 O_GB_1_Protein_50 1 0.000000e+00 9.224207e-06 ; 0.380549 -9.224207e-06 0.000000e+00 1.400400e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 371 387 + O_GB_1_Protein_48 N_GB_1_Protein_51 1 0.000000e+00 4.407034e-07 ; 0.295356 -4.407034e-07 0.000000e+00 1.916861e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 371 388 + O_GB_1_Protein_48 CA_GB_1_Protein_51 1 0.000000e+00 3.090751e-06 ; 0.347407 -3.090751e-06 0.000000e+00 2.730013e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 371 389 + O_GB_1_Protein_48 CB_GB_1_Protein_51 1 0.000000e+00 4.751998e-06 ; 0.360086 -4.751998e-06 0.000000e+00 2.945909e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 371 390 + O_GB_1_Protein_48 OG1_GB_1_Protein_51 1 0.000000e+00 1.447484e-06 ; 0.326125 -1.447484e-06 0.000000e+00 1.800588e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 371 391 + O_GB_1_Protein_48 CG2_GB_1_Protein_51 1 0.000000e+00 8.461192e-06 ; 0.377821 -8.461192e-06 0.000000e+00 2.260307e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 371 392 + O_GB_1_Protein_48 C_GB_1_Protein_51 1 0.000000e+00 9.179686e-07 ; 0.313980 -9.179686e-07 0.000000e+00 1.066825e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 393 + O_GB_1_Protein_48 O_GB_1_Protein_51 1 0.000000e+00 3.571071e-06 ; 0.351614 -3.571071e-06 0.000000e+00 9.827677e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 371 394 + O_GB_1_Protein_48 N_GB_1_Protein_52 1 0.000000e+00 5.064558e-07 ; 0.298799 -5.064558e-07 0.000000e+00 6.998625e-04 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 371 395 + O_GB_1_Protein_48 CA_GB_1_Protein_52 1 0.000000e+00 4.586039e-06 ; 0.359021 -4.586039e-06 0.000000e+00 1.019232e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 371 396 + O_GB_1_Protein_48 CB_GB_1_Protein_52 1 0.000000e+00 2.306890e-06 ; 0.339041 -2.306890e-06 0.000000e+00 1.389977e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 371 397 + O_GB_1_Protein_48 CD1_GB_1_Protein_52 1 0.000000e+00 9.240453e-07 ; 0.314153 -9.240453e-07 0.000000e+00 1.128842e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 399 + O_GB_1_Protein_48 CD2_GB_1_Protein_52 1 0.000000e+00 8.578707e-07 ; 0.312214 -8.578707e-07 0.000000e+00 6.100925e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 400 + O_GB_1_Protein_48 CE1_GB_1_Protein_52 1 0.000000e+00 9.697663e-07 ; 0.315420 -9.697663e-07 0.000000e+00 1.726917e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 401 + O_GB_1_Protein_48 CE2_GB_1_Protein_52 1 0.000000e+00 9.244212e-07 ; 0.314164 -9.244212e-07 0.000000e+00 1.132795e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 402 + O_GB_1_Protein_48 CZ_GB_1_Protein_52 1 0.000000e+00 9.778804e-07 ; 0.315639 -9.778804e-07 0.000000e+00 1.862255e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 371 403 O_GB_1_Protein_48 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 405 + O_GB_1_Protein_48 CG2_GB_1_Protein_53 1 0.000000e+00 1.653427e-06 ; 0.329761 -1.653427e-06 0.000000e+00 9.824450e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 371 410 O_GB_1_Protein_48 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 412 O_GB_1_Protein_48 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 419 O_GB_1_Protein_48 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 371 426 @@ -12361,10 +16915,12 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 N_GB_1_Protein_49 CE_GB_1_Protein_50 1 0.000000e+00 4.886443e-05 ; 0.437270 -4.886443e-05 1.548716e-02 2.268030e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 372 384 N_GB_1_Protein_49 NZ_GB_1_Protein_50 1 0.000000e+00 1.714083e-05 ; 0.400715 -1.714083e-05 7.208525e-03 2.895920e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 372 385 N_GB_1_Protein_49 C_GB_1_Protein_50 1 0.000000e+00 6.358837e-06 ; 0.368934 -6.358837e-06 1.248744e-02 4.040546e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 372 386 + N_GB_1_Protein_49 O_GB_1_Protein_50 1 0.000000e+00 2.668082e-07 ; 0.283259 -2.668082e-07 0.000000e+00 1.387611e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 372 387 N_GB_1_Protein_49 N_GB_1_Protein_51 1 0.000000e+00 1.491954e-05 ; 0.396107 -1.491954e-05 1.003782e-02 3.400572e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 372 388 - N_GB_1_Protein_49 CA_GB_1_Protein_51 1 0.000000e+00 8.835955e-06 ; 0.379188 -8.835955e-06 3.287075e-04 1.182265e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 372 389 + N_GB_1_Protein_49 CA_GB_1_Protein_51 1 0.000000e+00 8.510028e-06 ; 0.378002 -8.510028e-06 3.287075e-04 1.182265e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 372 389 N_GB_1_Protein_49 CB_GB_1_Protein_51 1 0.000000e+00 1.253985e-04 ; 0.472996 -1.253985e-04 1.900478e-02 2.696382e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 372 390 - N_GB_1_Protein_49 OG1_GB_1_Protein_51 1 0.000000e+00 1.004635e-06 ; 0.316350 -1.004635e-06 1.961000e-05 1.035277e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 372 391 + N_GB_1_Protein_49 OG1_GB_1_Protein_51 1 0.000000e+00 7.331339e-07 ; 0.308152 -7.331339e-07 1.961000e-05 1.035277e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 372 391 + N_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.270425e-06 ; 0.349047 -3.270425e-06 0.000000e+00 2.007820e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 372 392 CA_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 2.313653e-05 ; 0.410858 -2.313653e-05 1.000000e+00 9.999874e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 373 381 CA_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 1.771894e-05 ; 0.401825 -1.771894e-05 9.999805e-01 8.573203e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 373 382 CA_GB_1_Protein_49 CD_GB_1_Protein_50 1 0.000000e+00 1.970451e-05 ; 0.405397 -1.970451e-05 9.379268e-01 2.939505e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 373 383 @@ -12377,11 +16933,27 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CA_GB_1_Protein_49 CB_GB_1_Protein_51 1 0.000000e+00 9.959032e-06 ; 0.382988 -9.959032e-06 1.000000e+00 2.014230e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 373 390 CA_GB_1_Protein_49 OG1_GB_1_Protein_51 1 1.193279e-03 3.833410e-06 ; 0.384126 9.286222e-02 9.971293e-01 4.776601e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 373 391 CA_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.762818e-05 ; 0.427851 -3.762818e-05 1.095911e-02 9.761717e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 373 392 + CA_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 7.251903e-06 ; 0.372996 -7.251903e-06 0.000000e+00 1.642400e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 393 + CA_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 2.993068e-06 ; 0.346479 -2.993068e-06 0.000000e+00 3.041557e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 373 394 + CA_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 9.409734e-06 ; 0.381181 -9.409734e-06 0.000000e+00 2.946852e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 373 395 + CA_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 3.018743e-05 ; 0.420067 -3.018743e-05 0.000000e+00 7.586907e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 373 396 + CA_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 1.685455e-05 ; 0.400153 -1.685455e-05 0.000000e+00 6.540297e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 373 397 + CA_GB_1_Protein_49 CG_GB_1_Protein_52 1 0.000000e+00 1.445833e-05 ; 0.395072 -1.445833e-05 0.000000e+00 1.048000e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 398 + CA_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 1.530917e-05 ; 0.396959 -1.530917e-05 0.000000e+00 1.730060e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 399 + CA_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 1.588423e-05 ; 0.398181 -1.588423e-05 0.000000e+00 2.427720e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 400 + CA_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 7.279357e-06 ; 0.373114 -7.279357e-06 0.000000e+00 4.530357e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 401 + CA_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 8.436968e-06 ; 0.377731 -8.436968e-06 0.000000e+00 5.564968e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 402 + CA_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 6.837753e-06 ; 0.371173 -6.837753e-06 0.000000e+00 4.810965e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 373 403 + CA_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 4.543415e-06 ; 0.358742 -4.543415e-06 0.000000e+00 9.418950e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 373 405 + CA_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 7.556976e-05 ; 0.453450 -7.556976e-05 0.000000e+00 1.481242e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 373 408 + CA_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 2.873240e-05 ; 0.418342 -2.873240e-05 0.000000e+00 2.307455e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 373 410 + CA_GB_1_Protein_49 CB_GB_1_Protein_55 1 0.000000e+00 6.747368e-05 ; 0.449188 -6.747368e-05 0.000000e+00 5.730600e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 373 422 CB_GB_1_Protein_49 CA_GB_1_Protein_50 1 0.000000e+00 6.152335e-05 ; 0.445745 -6.152335e-05 9.999947e-01 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 380 CB_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 3.888500e-05 ; 0.429024 -3.888500e-05 9.995028e-01 9.203045e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 374 381 CB_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 1.410418e-04 ; 0.477653 -1.410418e-04 5.457450e-01 3.336483e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 374 382 CB_GB_1_Protein_49 CD_GB_1_Protein_50 1 0.000000e+00 1.702803e-04 ; 0.485211 -1.702803e-04 1.762632e-02 6.185333e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 374 383 CB_GB_1_Protein_49 CE_GB_1_Protein_50 1 0.000000e+00 2.427442e-05 ; 0.412505 -2.427442e-05 4.918675e-04 3.073239e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 374 384 + CB_GB_1_Protein_49 NZ_GB_1_Protein_50 1 0.000000e+00 1.318497e-05 ; 0.392049 -1.318497e-05 0.000000e+00 1.431550e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 374 385 CB_GB_1_Protein_49 C_GB_1_Protein_50 1 0.000000e+00 8.935904e-06 ; 0.379543 -8.935904e-06 1.000000e+00 7.400902e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 386 CB_GB_1_Protein_49 O_GB_1_Protein_50 1 0.000000e+00 5.570335e-05 ; 0.442069 -5.570335e-05 5.062957e-03 3.321944e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 374 387 CB_GB_1_Protein_49 N_GB_1_Protein_51 1 0.000000e+00 3.135488e-06 ; 0.347823 -3.135488e-06 9.995223e-01 1.700627e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 374 388 @@ -12391,10 +16963,36 @@ OD2_GB_1_Protein_47 O2_GB_1_Protein_56 1 0.000000e+00 1.965819e-06 ; 0.4321 CB_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 7.885155e-05 ; 0.455059 -7.885155e-05 8.603293e-01 9.358120e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 374 392 CB_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 5.670178e-05 ; 0.442724 -5.670178e-05 1.089232e-02 3.251829e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 393 CB_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 5.925306e-06 ; 0.366769 -5.925306e-06 1.349245e-03 4.730610e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 374 394 + CB_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 9.489272e-06 ; 0.381449 -9.489272e-06 0.000000e+00 3.194650e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 374 395 + CB_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 4.261847e-05 ; 0.432315 -4.261847e-05 0.000000e+00 1.339840e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 396 + CB_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 4.741819e-05 ; 0.436176 -4.741819e-05 0.000000e+00 9.012317e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 374 397 + CB_GB_1_Protein_49 CG_GB_1_Protein_52 1 0.000000e+00 1.613312e-05 ; 0.398697 -1.613312e-05 0.000000e+00 2.811120e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 398 + CB_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 8.283064e-06 ; 0.377152 -8.283064e-06 0.000000e+00 5.653175e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 399 + CB_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 7.679909e-06 ; 0.374783 -7.679909e-06 0.000000e+00 5.543167e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 400 + CB_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 9.330472e-06 ; 0.380913 -9.330472e-06 0.000000e+00 1.172688e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 401 + CB_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 1.524503e-05 ; 0.396820 -1.524503e-05 0.000000e+00 1.065252e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 402 + CB_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 1.038884e-05 ; 0.384339 -1.038884e-05 0.000000e+00 1.182776e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 403 + CB_GB_1_Protein_49 C_GB_1_Protein_52 1 0.000000e+00 1.368675e-05 ; 0.393271 -1.368675e-05 0.000000e+00 6.651825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 374 404 + CB_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 4.858421e-06 ; 0.360751 -4.858421e-06 0.000000e+00 1.687617e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 374 405 + CB_GB_1_Protein_49 CA_GB_1_Protein_53 1 0.000000e+00 7.989930e-05 ; 0.455560 -7.989930e-05 0.000000e+00 2.461380e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 407 + CB_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 3.482885e-05 ; 0.425104 -3.482885e-05 0.000000e+00 5.711715e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 408 + CB_GB_1_Protein_49 OG1_GB_1_Protein_53 1 0.000000e+00 6.943512e-06 ; 0.371648 -6.943512e-06 0.000000e+00 2.310450e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 374 409 + CB_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 1.887608e-05 ; 0.403948 -1.887608e-05 0.000000e+00 5.388147e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 374 410 + CB_GB_1_Protein_49 CB_GB_1_Protein_54 1 0.000000e+00 7.347958e-05 ; 0.452391 -7.347958e-05 0.000000e+00 1.159175e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 415 + CB_GB_1_Protein_49 CG1_GB_1_Protein_54 1 0.000000e+00 2.719019e-05 ; 0.416423 -2.719019e-05 0.000000e+00 1.400140e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 374 416 + CB_GB_1_Protein_49 CG2_GB_1_Protein_54 1 0.000000e+00 2.857644e-05 ; 0.418152 -2.857644e-05 0.000000e+00 2.193775e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 374 417 + CB_GB_1_Protein_49 CB_GB_1_Protein_55 1 0.000000e+00 7.223293e-05 ; 0.451746 -7.223293e-05 0.000000e+00 1.001482e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 374 422 + CB_GB_1_Protein_49 CG2_GB_1_Protein_55 1 0.000000e+00 2.671358e-05 ; 0.415809 -2.671358e-05 0.000000e+00 1.199835e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 374 424 OG1_GB_1_Protein_49 O_GB_1_Protein_49 1 0.000000e+00 4.057600e-06 ; 0.355377 -4.057600e-06 9.475954e-01 7.499982e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 375 378 OG1_GB_1_Protein_49 N_GB_1_Protein_50 1 0.000000e+00 1.894327e-06 ; 0.333520 -1.894327e-06 9.609188e-01 6.691354e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 375 379 OG1_GB_1_Protein_49 CA_GB_1_Protein_50 1 0.000000e+00 7.002073e-06 ; 0.371908 -7.002073e-06 9.426956e-01 4.850965e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 375 380 +OG1_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 2.578408e-06 ; 0.342199 -2.578408e-06 0.000000e+00 6.616451e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 375 381 +OG1_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 3.693235e-06 ; 0.352601 -3.693235e-06 0.000000e+00 5.727345e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 375 382 +OG1_GB_1_Protein_49 CD_GB_1_Protein_50 1 0.000000e+00 1.931930e-06 ; 0.334066 -1.931930e-06 0.000000e+00 1.582421e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 375 383 +OG1_GB_1_Protein_49 CE_GB_1_Protein_50 1 0.000000e+00 1.893337e-06 ; 0.333505 -1.893337e-06 0.000000e+00 1.074752e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 375 384 +OG1_GB_1_Protein_49 NZ_GB_1_Protein_50 1 0.000000e+00 3.313416e-06 ; 0.349427 -3.313416e-06 0.000000e+00 7.061772e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 375 385 OG1_GB_1_Protein_49 C_GB_1_Protein_50 1 0.000000e+00 1.966371e-06 ; 0.334559 -1.966371e-06 5.000274e-01 8.053560e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 386 +OG1_GB_1_Protein_49 O_GB_1_Protein_50 1 0.000000e+00 4.724406e-07 ; 0.297072 -4.724406e-07 0.000000e+00 6.489438e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 375 387 OG1_GB_1_Protein_49 N_GB_1_Protein_51 1 4.158167e-04 3.838251e-07 ; 0.312036 1.126187e-01 8.976895e-01 2.252896e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 375 388 OG1_GB_1_Protein_49 CA_GB_1_Protein_51 1 1.017809e-03 2.570269e-06 ; 0.369022 1.007613e-01 9.424839e-01 3.486503e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 375 389 OG1_GB_1_Protein_49 CB_GB_1_Protein_51 1 3.009606e-04 2.203535e-07 ; 0.300217 1.027636e-01 9.604702e-01 3.327714e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 375 390 @@ -12402,16 +17000,59 @@ OG1_GB_1_Protein_49 OG1_GB_1_Protein_51 1 1.120617e-04 2.469166e-08 ; 0.2457 OG1_GB_1_Protein_49 CG2_GB_1_Protein_51 1 1.246433e-03 3.932381e-06 ; 0.382970 9.876931e-02 6.660318e-01 2.629777e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 375 392 OG1_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 2.603567e-06 ; 0.342476 -2.603567e-06 1.176517e-02 6.162225e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 393 OG1_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 2.495415e-06 ; 0.341268 -2.495415e-06 5.087915e-03 1.668055e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 375 394 +OG1_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 7.441029e-07 ; 0.308534 -7.441029e-07 0.000000e+00 1.175782e-03 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 375 395 +OG1_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 7.283389e-06 ; 0.373131 -7.283389e-06 0.000000e+00 3.644030e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 375 396 +OG1_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 3.603020e-06 ; 0.351875 -3.603020e-06 0.000000e+00 4.402577e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 375 397 +OG1_GB_1_Protein_49 CG_GB_1_Protein_52 1 0.000000e+00 1.302613e-06 ; 0.323272 -1.302613e-06 0.000000e+00 1.349902e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 398 +OG1_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 1.366881e-06 ; 0.324572 -1.366881e-06 0.000000e+00 2.080872e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 399 +OG1_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 1.254660e-06 ; 0.322263 -1.254660e-06 0.000000e+00 9.773950e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 400 +OG1_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 1.424873e-06 ; 0.325698 -1.424873e-06 0.000000e+00 3.074925e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 401 +OG1_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 1.429243e-06 ; 0.325781 -1.429243e-06 0.000000e+00 3.166760e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 402 +OG1_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 1.413853e-06 ; 0.325487 -1.413853e-06 0.000000e+00 2.855010e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 375 403 +OG1_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 3.797216e-07 ; 0.291713 -3.797216e-07 0.000000e+00 6.462900e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 375 405 +OG1_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 6.662943e-06 ; 0.370373 -6.662943e-06 0.000000e+00 1.586140e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 375 408 +OG1_GB_1_Protein_49 OG1_GB_1_Protein_53 1 0.000000e+00 5.276610e-07 ; 0.299822 -5.276610e-07 0.000000e+00 6.796775e-04 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 375 409 +OG1_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 2.469317e-06 ; 0.340969 -2.469317e-06 0.000000e+00 1.956255e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 375 410 +OG1_GB_1_Protein_49 CG2_GB_1_Protein_54 1 0.000000e+00 2.153090e-06 ; 0.337097 -2.153090e-06 0.000000e+00 6.066825e-04 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 375 417 CG2_GB_1_Protein_49 O_GB_1_Protein_49 1 0.000000e+00 3.390777e-06 ; 0.350100 -3.390777e-06 9.995025e-01 9.133194e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 376 378 CG2_GB_1_Protein_49 N_GB_1_Protein_50 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.566562e-01 9.649326e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 376 379 CG2_GB_1_Protein_49 CA_GB_1_Protein_50 1 0.000000e+00 1.901719e-04 ; 0.489699 -1.901719e-04 1.580392e-01 6.557937e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 380 -CG2_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 1.291367e-05 ; 0.391370 -1.291367e-05 1.952175e-04 1.228417e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 381 +CG2_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 1.163740e-05 ; 0.387991 -1.163740e-05 1.952175e-04 1.228417e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 381 +CG2_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 2.017092e-05 ; 0.406188 -2.017092e-05 0.000000e+00 5.948502e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 382 +CG2_GB_1_Protein_49 CD_GB_1_Protein_50 1 0.000000e+00 8.596870e-06 ; 0.378322 -8.596870e-06 0.000000e+00 2.087173e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 383 +CG2_GB_1_Protein_49 CE_GB_1_Protein_50 1 0.000000e+00 2.715245e-05 ; 0.416374 -2.715245e-05 0.000000e+00 1.489295e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 384 +CG2_GB_1_Protein_49 NZ_GB_1_Protein_50 1 0.000000e+00 1.662174e-05 ; 0.399690 -1.662174e-05 0.000000e+00 7.932517e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 376 385 CG2_GB_1_Protein_49 C_GB_1_Protein_50 1 0.000000e+00 4.330498e-05 ; 0.432891 -4.330498e-05 1.287602e-02 2.135570e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 386 +CG2_GB_1_Protein_49 O_GB_1_Protein_50 1 0.000000e+00 3.305670e-06 ; 0.349359 -3.305670e-06 0.000000e+00 1.369887e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 376 387 CG2_GB_1_Protein_49 N_GB_1_Protein_51 1 0.000000e+00 1.737974e-05 ; 0.401178 -1.737974e-05 2.219331e-02 5.623797e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 376 388 CG2_GB_1_Protein_49 CA_GB_1_Protein_51 1 0.000000e+00 4.314674e-05 ; 0.432759 -4.314674e-05 5.985058e-02 1.047548e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 389 CG2_GB_1_Protein_49 CB_GB_1_Protein_51 1 2.301368e-03 1.762340e-05 ; 0.443967 7.513158e-02 8.622717e-01 7.378628e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 390 CG2_GB_1_Protein_49 OG1_GB_1_Protein_51 1 4.097233e-04 5.057966e-07 ; 0.327527 8.297464e-02 5.204760e-01 3.445698e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 376 391 CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.427571 -3.733367e-05 1.788974e-02 5.270164e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 376 392 +CG2_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 3.634070e-06 ; 0.352127 -3.634070e-06 0.000000e+00 1.504700e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 393 +CG2_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 5.075695e-06 ; 0.362069 -5.075695e-06 0.000000e+00 2.272614e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 376 394 +CG2_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 3.140684e-06 ; 0.347871 -3.140684e-06 0.000000e+00 1.395617e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 376 395 +CG2_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 1.177162e-05 ; 0.388362 -1.177162e-05 0.000000e+00 7.253660e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 396 +CG2_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 8.207036e-06 ; 0.376862 -8.207036e-06 0.000000e+00 5.382995e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 376 397 +CG2_GB_1_Protein_49 CG_GB_1_Protein_52 1 0.000000e+00 5.699037e-06 ; 0.365581 -5.699037e-06 0.000000e+00 2.228278e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 398 +CG2_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 2.567589e-06 ; 0.342080 -2.567589e-06 0.000000e+00 5.327232e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 399 +CG2_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 6.084542e-06 ; 0.367580 -6.084542e-06 0.000000e+00 4.172247e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 400 +CG2_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 4.461529e-06 ; 0.358198 -4.461529e-06 0.000000e+00 9.758222e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 401 +CG2_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 5.842894e-06 ; 0.366341 -5.842894e-06 0.000000e+00 1.073356e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 402 +CG2_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 6.454574e-06 ; 0.369393 -6.454574e-06 0.000000e+00 1.205852e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 403 +CG2_GB_1_Protein_49 C_GB_1_Protein_52 1 0.000000e+00 4.988587e-06 ; 0.361547 -4.988587e-06 0.000000e+00 7.013925e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 376 404 +CG2_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 1.758034e-06 ; 0.331451 -1.758034e-06 0.000000e+00 1.677177e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 376 405 +CG2_GB_1_Protein_49 CA_GB_1_Protein_53 1 0.000000e+00 2.833469e-05 ; 0.417856 -2.833469e-05 0.000000e+00 2.028532e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 407 +CG2_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 1.613916e-05 ; 0.398710 -1.613916e-05 0.000000e+00 4.649635e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 408 +CG2_GB_1_Protein_49 OG1_GB_1_Protein_53 1 0.000000e+00 2.488298e-06 ; 0.341187 -2.488298e-06 0.000000e+00 2.098670e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 376 409 +CG2_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 2.400830e-05 ; 0.412126 -2.400830e-05 0.000000e+00 5.034595e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 376 410 +CG2_GB_1_Protein_49 N_GB_1_Protein_54 1 0.000000e+00 2.824084e-06 ; 0.344805 -2.824084e-06 0.000000e+00 5.745225e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 376 413 +CG2_GB_1_Protein_49 CA_GB_1_Protein_54 1 0.000000e+00 2.460262e-05 ; 0.412967 -2.460262e-05 0.000000e+00 6.055450e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 414 +CG2_GB_1_Protein_49 CB_GB_1_Protein_54 1 0.000000e+00 2.707078e-05 ; 0.416270 -2.707078e-05 0.000000e+00 1.347015e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 415 +CG2_GB_1_Protein_49 CG1_GB_1_Protein_54 1 0.000000e+00 9.828040e-06 ; 0.382565 -9.828040e-06 0.000000e+00 1.378267e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 376 416 +CG2_GB_1_Protein_49 CG2_GB_1_Protein_54 1 0.000000e+00 9.673454e-06 ; 0.382060 -9.673454e-06 0.000000e+00 1.200257e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 376 417 +CG2_GB_1_Protein_49 CB_GB_1_Protein_55 1 0.000000e+00 2.454718e-05 ; 0.412889 -2.454718e-05 0.000000e+00 5.947675e-04 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 376 422 +CG2_GB_1_Protein_49 CG2_GB_1_Protein_55 1 0.000000e+00 9.069904e-06 ; 0.380015 -9.069904e-06 0.000000e+00 6.994975e-04 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 376 424 C_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 3.409640e-06 ; 0.350261 -3.409640e-06 9.999980e-01 9.996049e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 377 382 C_GB_1_Protein_49 CD_GB_1_Protein_50 1 0.000000e+00 4.725545e-06 ; 0.359919 -4.725545e-06 9.946227e-01 4.289746e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 377 383 C_GB_1_Protein_49 CE_GB_1_Protein_50 1 0.000000e+00 8.192202e-06 ; 0.376805 -8.192202e-06 1.949063e-01 8.705687e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 377 384 @@ -12422,7 +17063,19 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 C_GB_1_Protein_49 CB_GB_1_Protein_51 1 0.000000e+00 1.919461e-06 ; 0.333886 -1.919461e-06 1.000000e+00 2.647810e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 377 390 C_GB_1_Protein_49 OG1_GB_1_Protein_51 1 4.493314e-04 5.179621e-07 ; 0.323809 9.744858e-02 9.953826e-01 4.103765e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 377 391 C_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 4.781733e-06 ; 0.360273 -4.781733e-06 5.231375e-03 1.226289e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 377 392 - C_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 2.741077e-06 ; 0.343949 -2.741077e-06 1.858500e-05 2.800049e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 393 + C_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 1.658436e-06 ; 0.329844 -1.658436e-06 1.858500e-05 2.800049e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 393 + C_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 6.087096e-07 ; 0.303413 -6.087096e-07 0.000000e+00 3.154121e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 377 394 + C_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 1.945557e-06 ; 0.334262 -1.945557e-06 0.000000e+00 4.256510e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 377 395 + C_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 5.388592e-06 ; 0.363878 -5.388592e-06 0.000000e+00 4.842987e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 377 396 + C_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 7.926933e-06 ; 0.375773 -7.926933e-06 0.000000e+00 3.164987e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 377 397 + C_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 2.842901e-06 ; 0.344996 -2.842901e-06 0.000000e+00 9.429625e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 399 + C_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 2.953540e-06 ; 0.346095 -2.953540e-06 0.000000e+00 1.308217e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 400 + C_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 3.126687e-06 ; 0.347742 -3.126687e-06 0.000000e+00 2.183717e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 401 + C_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 3.202389e-06 ; 0.348436 -3.202389e-06 0.000000e+00 2.732020e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 402 + C_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 2.944259e-06 ; 0.346004 -2.944259e-06 0.000000e+00 1.272780e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 377 403 + C_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 8.719296e-07 ; 0.312637 -8.719296e-07 0.000000e+00 6.952975e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 377 405 + C_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 1.331098e-05 ; 0.392359 -1.331098e-05 0.000000e+00 5.330825e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 377 408 + C_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 5.143834e-06 ; 0.362472 -5.143834e-06 0.000000e+00 9.029425e-04 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 377 410 O_GB_1_Protein_49 O_GB_1_Protein_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 378 O_GB_1_Protein_49 CB_GB_1_Protein_50 1 0.000000e+00 1.217820e-06 ; 0.321464 -1.217820e-06 9.999926e-01 1.000000e+00 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 378 381 O_GB_1_Protein_49 CG_GB_1_Protein_50 1 0.000000e+00 4.421180e-06 ; 0.357927 -4.421180e-06 9.995678e-01 6.482103e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 378 382 @@ -12436,8 +17089,22 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 O_GB_1_Protein_49 CB_GB_1_Protein_51 1 0.000000e+00 1.582728e-06 ; 0.328562 -1.582728e-06 9.552809e-01 2.350955e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 378 390 O_GB_1_Protein_49 OG1_GB_1_Protein_51 1 8.767135e-05 2.428405e-08 ; 0.255316 7.912874e-02 9.316943e-01 6.995240e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 378 391 O_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.290837e-06 ; 0.349228 -3.290837e-06 5.974682e-03 1.570052e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 378 392 - O_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 394 - O_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 405 + O_GB_1_Protein_49 C_GB_1_Protein_51 1 0.000000e+00 5.157702e-07 ; 0.299253 -5.157702e-07 0.000000e+00 1.559989e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 393 + O_GB_1_Protein_49 O_GB_1_Protein_51 1 0.000000e+00 1.011852e-05 ; 0.383495 -1.011852e-05 0.000000e+00 6.058122e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 378 394 + O_GB_1_Protein_49 N_GB_1_Protein_52 1 0.000000e+00 6.199869e-07 ; 0.303877 -6.199869e-07 0.000000e+00 4.315030e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 378 395 + O_GB_1_Protein_49 CA_GB_1_Protein_52 1 0.000000e+00 2.515332e-06 ; 0.341494 -2.515332e-06 0.000000e+00 5.702005e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 378 396 + O_GB_1_Protein_49 CB_GB_1_Protein_52 1 0.000000e+00 1.834630e-06 ; 0.332631 -1.834630e-06 0.000000e+00 4.802080e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 378 397 + O_GB_1_Protein_49 CG_GB_1_Protein_52 1 0.000000e+00 8.873550e-07 ; 0.313094 -8.873550e-07 0.000000e+00 8.025350e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 398 + O_GB_1_Protein_49 CD1_GB_1_Protein_52 1 0.000000e+00 9.648224e-07 ; 0.315285 -9.648224e-07 0.000000e+00 1.649325e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 399 + O_GB_1_Protein_49 CD2_GB_1_Protein_52 1 0.000000e+00 1.041193e-06 ; 0.317293 -1.041193e-06 0.000000e+00 3.355210e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 400 + O_GB_1_Protein_49 CE1_GB_1_Protein_52 1 0.000000e+00 1.055497e-06 ; 0.317654 -1.055497e-06 0.000000e+00 3.832530e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 401 + O_GB_1_Protein_49 CE2_GB_1_Protein_52 1 0.000000e+00 1.062793e-06 ; 0.317837 -1.062793e-06 0.000000e+00 4.101540e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 402 + O_GB_1_Protein_49 CZ_GB_1_Protein_52 1 0.000000e+00 1.045492e-06 ; 0.317402 -1.045492e-06 0.000000e+00 3.492037e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 403 + O_GB_1_Protein_49 C_GB_1_Protein_52 1 0.000000e+00 9.208983e-07 ; 0.314064 -9.208983e-07 0.000000e+00 1.096287e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 378 404 + O_GB_1_Protein_49 O_GB_1_Protein_52 1 0.000000e+00 7.617347e-06 ; 0.374527 -7.617347e-06 0.000000e+00 5.096997e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 378 405 + O_GB_1_Protein_49 CA_GB_1_Protein_53 1 0.000000e+00 4.180910e-06 ; 0.356265 -4.180910e-06 0.000000e+00 4.814375e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 378 407 + O_GB_1_Protein_49 CB_GB_1_Protein_53 1 0.000000e+00 4.461650e-06 ; 0.358199 -4.461650e-06 0.000000e+00 8.095825e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 378 408 + O_GB_1_Protein_49 CG2_GB_1_Protein_53 1 0.000000e+00 1.758732e-06 ; 0.331462 -1.758732e-06 0.000000e+00 1.683175e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 378 410 O_GB_1_Protein_49 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 412 O_GB_1_Protein_49 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 419 O_GB_1_Protein_49 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 378 426 @@ -12453,6 +17120,18 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 N_GB_1_Protein_50 OG1_GB_1_Protein_51 1 8.666869e-04 2.053431e-06 ; 0.365121 9.145013e-02 7.262627e-01 3.643578e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 379 391 N_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 1.565492e-06 ; 0.328262 -1.565492e-06 4.262960e-03 8.996829e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 379 392 N_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 8.398676e-07 ; 0.311662 -8.398676e-07 1.213687e-03 4.701157e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 393 + N_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 3.176168e-07 ; 0.287403 -3.176168e-07 0.000000e+00 2.468028e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 379 394 + N_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 3.812142e-07 ; 0.291808 -3.812142e-07 0.000000e+00 5.792730e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 379 395 + N_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 9.218194e-06 ; 0.380528 -9.218194e-06 0.000000e+00 2.426142e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 379 396 + N_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 3.883622e-06 ; 0.354081 -3.883622e-06 0.000000e+00 7.063750e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 379 397 + N_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 1.574749e-06 ; 0.328424 -1.574749e-06 0.000000e+00 6.426450e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 399 + N_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 1.646299e-06 ; 0.329642 -1.646299e-06 0.000000e+00 9.255600e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 400 + N_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 1.778998e-06 ; 0.331778 -1.778998e-06 0.000000e+00 1.820710e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 401 + N_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 1.849738e-06 ; 0.332858 -1.849738e-06 0.000000e+00 2.611445e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 402 + N_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.786967e-06 ; 0.331902 -1.786967e-06 0.000000e+00 1.896210e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 379 403 + N_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 7.629297e-06 ; 0.374576 -7.629297e-06 0.000000e+00 4.835450e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 379 408 + N_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 6.831819e-07 ; 0.306345 -6.831819e-07 0.000000e+00 5.799125e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 379 409 + N_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 3.067100e-06 ; 0.347185 -3.067100e-06 0.000000e+00 1.135475e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 379 410 CA_GB_1_Protein_50 CE_GB_1_Protein_50 1 0.000000e+00 4.730566e-05 ; 0.436090 -4.730566e-05 9.999957e-01 1.000000e+00 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 380 384 CA_GB_1_Protein_50 NZ_GB_1_Protein_50 1 0.000000e+00 2.727782e-05 ; 0.416534 -2.727782e-05 9.106723e-01 6.256142e-01 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 380 385 CA_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 4.649266e-05 ; 0.435460 -4.649266e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 390 @@ -12462,29 +17141,229 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 CA_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 1.734347e-05 ; 0.401108 -1.734347e-05 6.130662e-01 7.707384e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 380 394 CA_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 6.691526e-05 ; 0.448877 -6.691526e-05 1.181001e-01 4.700505e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 380 395 CA_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 7.226712e-04 ; 0.547325 -7.226712e-04 1.385827e-02 4.695048e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 396 + CA_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 2.787774e-05 ; 0.417290 -2.787774e-05 0.000000e+00 1.410951e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 380 397 + CA_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 8.007155e-06 ; 0.376088 -8.007155e-06 0.000000e+00 2.305238e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 398 CA_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 1.002605e-04 ; 0.464260 -1.002605e-04 1.054610e-02 5.858045e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 399 + CA_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 1.146014e-05 ; 0.387495 -1.146014e-05 0.000000e+00 5.807504e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 400 CA_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 8.322168e-05 ; 0.457109 -8.322168e-05 1.538130e-02 5.681181e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 401 - CA_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.699018e-05 ; 0.400421 -1.699018e-05 8.845000e-06 3.442966e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 403 + CA_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 1.127529e-05 ; 0.386970 -1.127529e-05 0.000000e+00 5.402976e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 402 + CA_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.029210e-05 ; 0.384039 -1.029210e-05 8.845000e-06 3.442966e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 403 + CA_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 8.662140e-06 ; 0.378561 -8.662140e-06 0.000000e+00 3.271550e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 404 + CA_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 3.360442e-06 ; 0.349838 -3.360442e-06 0.000000e+00 3.711880e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 380 405 + CA_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 9.448426e-06 ; 0.381312 -9.448426e-06 0.000000e+00 3.064897e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 380 406 + CA_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 3.592944e-05 ; 0.426207 -3.592944e-05 0.000000e+00 1.269385e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 407 + CA_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 4.339362e-05 ; 0.432964 -4.339362e-05 0.000000e+00 1.641897e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 408 + CA_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 9.025256e-06 ; 0.379858 -9.025256e-06 0.000000e+00 6.459077e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 380 409 + CA_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 1.964982e-05 ; 0.405303 -1.964982e-05 0.000000e+00 1.397840e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 380 410 + CA_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 1.420412e-05 ; 0.394489 -1.420412e-05 0.000000e+00 9.022300e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 380 411 + CA_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 4.697757e-06 ; 0.359742 -4.697757e-06 0.000000e+00 1.253420e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 380 412 + CA_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 7.235859e-05 ; 0.451812 -7.235859e-05 0.000000e+00 1.016352e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 415 + CA_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 2.677639e-05 ; 0.415891 -2.677639e-05 0.000000e+00 1.224497e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 380 416 + CA_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 2.638178e-05 ; 0.415377 -2.638178e-05 0.000000e+00 1.077565e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 380 417 + CA_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 7.268076e-05 ; 0.451979 -7.268076e-05 0.000000e+00 1.055495e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 380 422 + CA_GB_1_Protein_50 OG1_GB_1_Protein_55 1 0.000000e+00 6.088995e-06 ; 0.367603 -6.088995e-06 0.000000e+00 7.348075e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 380 423 CB_GB_1_Protein_50 NZ_GB_1_Protein_50 1 0.000000e+00 5.758240e-05 ; 0.443293 -5.758240e-05 9.975347e-01 9.982891e-01 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 381 385 CB_GB_1_Protein_50 CA_GB_1_Protein_51 1 0.000000e+00 7.558929e-05 ; 0.453459 -7.558929e-05 9.999987e-01 9.999931e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 389 CB_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 6.043169e-05 ; 0.445081 -6.043169e-05 9.070892e-01 8.854608e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 390 CB_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 1.807332e-05 ; 0.402488 -1.807332e-05 9.516355e-03 5.649191e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 381 391 CB_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 1.032736e-05 ; 0.384148 -1.032736e-05 9.241400e-04 1.284103e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 381 392 - CB_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 1.292187e-05 ; 0.391391 -1.292187e-05 9.007500e-06 5.359977e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 401 + CB_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 6.935350e-06 ; 0.371611 -6.935350e-06 0.000000e+00 6.738321e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 393 + CB_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 2.269007e-06 ; 0.338574 -2.269007e-06 0.000000e+00 3.239105e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 381 394 + CB_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 4.114962e-06 ; 0.355793 -4.114962e-06 0.000000e+00 1.217900e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 381 395 + CB_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 3.188248e-05 ; 0.421984 -3.188248e-05 0.000000e+00 1.578395e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 396 + CB_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 1.637827e-05 ; 0.399199 -1.637827e-05 0.000000e+00 8.922173e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 381 397 + CB_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 4.518415e-06 ; 0.358577 -4.518415e-06 0.000000e+00 2.154567e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 398 + CB_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 7.664821e-06 ; 0.374721 -7.664821e-06 0.000000e+00 4.517605e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 399 + CB_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 1.023110e-05 ; 0.383849 -1.023110e-05 0.000000e+00 4.211735e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 400 + CB_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 9.686345e-06 ; 0.382103 -9.686345e-06 9.007500e-06 5.359977e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 401 + CB_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 8.643398e-06 ; 0.378492 -8.643398e-06 0.000000e+00 5.228048e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 402 + CB_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.015062e-05 ; 0.383596 -1.015062e-05 0.000000e+00 4.842914e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 403 + CB_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 5.039485e-06 ; 0.361853 -5.039485e-06 0.000000e+00 3.226563e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 404 + CB_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 3.342136e-06 ; 0.349678 -3.342136e-06 0.000000e+00 4.195392e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 381 405 + CB_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 4.643618e-06 ; 0.359394 -4.643618e-06 0.000000e+00 3.462952e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 381 406 + CB_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 2.380448e-05 ; 0.411833 -2.380448e-05 0.000000e+00 1.851710e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 407 + CB_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 2.730895e-05 ; 0.416574 -2.730895e-05 0.000000e+00 1.499558e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 408 + CB_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 3.522521e-06 ; 0.351213 -3.522521e-06 0.000000e+00 6.099255e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 381 409 + CB_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 1.994641e-05 ; 0.405809 -1.994641e-05 0.000000e+00 1.466221e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 381 410 + CB_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 6.755388e-06 ; 0.370798 -6.755388e-06 0.000000e+00 7.632900e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 381 411 + CB_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 2.306467e-06 ; 0.339036 -2.306467e-06 0.000000e+00 1.387740e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 381 412 + CB_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 3.519703e-05 ; 0.425476 -3.519703e-05 0.000000e+00 1.036700e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 414 + CB_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 3.585098e-05 ; 0.426130 -3.585098e-05 0.000000e+00 1.214222e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 415 + CB_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 1.420401e-05 ; 0.394488 -1.420401e-05 0.000000e+00 2.745535e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 381 416 + CB_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 1.451426e-05 ; 0.395199 -1.451426e-05 0.000000e+00 3.377270e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 381 417 + CB_GB_1_Protein_50 CA_GB_1_Protein_55 1 0.000000e+00 3.296941e-05 ; 0.423165 -3.296941e-05 0.000000e+00 6.050875e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 421 + CB_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 3.585448e-05 ; 0.426133 -3.585448e-05 0.000000e+00 1.215252e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 381 422 + CB_GB_1_Protein_50 OG1_GB_1_Protein_55 1 0.000000e+00 2.985417e-06 ; 0.346405 -2.985417e-06 0.000000e+00 7.993550e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 381 423 + CB_GB_1_Protein_50 CG2_GB_1_Protein_55 1 0.000000e+00 1.307060e-05 ; 0.391764 -1.307060e-05 0.000000e+00 1.288427e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 381 424 CG_GB_1_Protein_50 O_GB_1_Protein_50 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999882e-01 9.626140e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 382 387 CG_GB_1_Protein_50 N_GB_1_Protein_51 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 7.120962e-01 9.897686e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 382 388 CG_GB_1_Protein_50 CA_GB_1_Protein_51 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 1.044599e-02 8.003718e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 389 + CG_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 3.319915e-05 ; 0.423409 -3.319915e-05 0.000000e+00 2.800631e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 390 + CG_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 2.850385e-06 ; 0.345071 -2.850385e-06 0.000000e+00 4.183488e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 382 391 + CG_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 1.338289e-05 ; 0.392536 -1.338289e-05 0.000000e+00 6.105420e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 382 392 + CG_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 7.164792e-06 ; 0.372621 -7.164792e-06 0.000000e+00 2.789912e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 393 + CG_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 3.629515e-06 ; 0.352090 -3.629515e-06 0.000000e+00 2.228648e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 382 394 + CG_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 3.700627e-06 ; 0.352660 -3.700627e-06 0.000000e+00 4.599824e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 382 395 + CG_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 3.013875e-05 ; 0.420011 -3.013875e-05 0.000000e+00 1.152894e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 396 + CG_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 1.622977e-05 ; 0.398896 -1.622977e-05 0.000000e+00 6.345287e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 382 397 + CG_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 4.270139e-06 ; 0.356892 -4.270139e-06 0.000000e+00 1.497398e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 398 + CG_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 8.760199e-06 ; 0.378916 -8.760199e-06 0.000000e+00 3.034394e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 399 + CG_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 9.443724e-06 ; 0.381296 -9.443724e-06 0.000000e+00 3.145322e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 400 + CG_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 5.974253e-06 ; 0.367020 -5.974253e-06 0.000000e+00 3.836703e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 401 + CG_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 1.162936e-05 ; 0.387968 -1.162936e-05 0.000000e+00 3.633317e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 402 + CG_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 6.627988e-06 ; 0.370210 -6.627988e-06 0.000000e+00 3.328847e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 403 + CG_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 4.139607e-06 ; 0.355970 -4.139607e-06 0.000000e+00 1.296852e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 404 + CG_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 2.587310e-06 ; 0.342298 -2.587310e-06 0.000000e+00 2.143193e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 382 405 + CG_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 4.308987e-06 ; 0.357161 -4.308987e-06 0.000000e+00 1.719707e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 382 406 + CG_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 2.398806e-05 ; 0.412097 -2.398806e-05 0.000000e+00 9.740080e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 407 + CG_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 1.849502e-05 ; 0.403263 -1.849502e-05 0.000000e+00 8.922122e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 408 + CG_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 3.562839e-06 ; 0.351547 -3.562839e-06 0.000000e+00 3.940037e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 382 409 + CG_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 8.067628e-06 ; 0.376324 -8.067628e-06 0.000000e+00 9.035002e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 382 410 + CG_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 6.382368e-06 ; 0.369047 -6.382368e-06 0.000000e+00 4.853100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 382 411 + CG_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 2.162588e-06 ; 0.337221 -2.162588e-06 0.000000e+00 8.015500e-04 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 382 412 + CG_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 3.351222e-05 ; 0.423741 -3.351222e-05 0.000000e+00 6.899175e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 414 + CG_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 3.682553e-05 ; 0.427083 -3.682553e-05 0.000000e+00 1.536732e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 415 + CG_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 1.412683e-05 ; 0.394309 -1.412683e-05 0.000000e+00 2.607667e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 382 416 + CG_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 1.435235e-05 ; 0.394830 -1.435235e-05 0.000000e+00 3.031297e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 382 417 + CG_GB_1_Protein_50 CA_GB_1_Protein_55 1 0.000000e+00 3.335321e-05 ; 0.423573 -3.335321e-05 0.000000e+00 6.639050e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 421 + CG_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 3.514614e-05 ; 0.425425 -3.514614e-05 0.000000e+00 1.024025e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 382 422 + CG_GB_1_Protein_50 CG2_GB_1_Protein_55 1 0.000000e+00 1.277275e-05 ; 0.391012 -1.277275e-05 0.000000e+00 1.056127e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 382 424 CD_GB_1_Protein_50 C_GB_1_Protein_50 1 0.000000e+00 2.136644e-05 ; 0.408142 -2.136644e-05 9.989430e-01 9.940934e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 386 CD_GB_1_Protein_50 O_GB_1_Protein_50 1 0.000000e+00 3.710149e-05 ; 0.427349 -3.710149e-05 6.553423e-02 2.743003e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 383 387 CD_GB_1_Protein_50 N_GB_1_Protein_51 1 0.000000e+00 5.913747e-06 ; 0.366709 -5.913747e-06 7.998900e-04 3.260502e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 383 388 + CD_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 2.477816e-05 ; 0.413212 -2.477816e-05 0.000000e+00 5.940510e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 390 + CD_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 1.844488e-06 ; 0.332779 -1.844488e-06 0.000000e+00 1.263087e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 383 391 + CD_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 8.388744e-06 ; 0.377550 -8.388744e-06 0.000000e+00 2.474123e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 383 392 + CD_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 4.574065e-06 ; 0.358943 -4.574065e-06 0.000000e+00 4.560192e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 393 + CD_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 2.135302e-06 ; 0.336864 -2.135302e-06 0.000000e+00 7.369792e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 383 394 + CD_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 2.007726e-06 ; 0.335139 -2.007726e-06 0.000000e+00 9.020805e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 383 395 + CD_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 2.387468e-05 ; 0.411934 -2.387468e-05 0.000000e+00 4.511588e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 396 + CD_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 1.463513e-05 ; 0.395473 -1.463513e-05 0.000000e+00 4.195774e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 383 397 + CD_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 3.575486e-06 ; 0.351651 -3.575486e-06 0.000000e+00 1.016805e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 398 + CD_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 5.897281e-06 ; 0.366624 -5.897281e-06 0.000000e+00 2.172897e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 399 + CD_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 6.087830e-06 ; 0.367597 -6.087830e-06 0.000000e+00 2.343541e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 400 + CD_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 8.170692e-06 ; 0.376723 -8.170692e-06 0.000000e+00 3.171380e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 401 + CD_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 2.091449e-05 ; 0.407415 -2.091449e-05 0.000000e+00 3.137789e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 402 + CD_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.053468e-05 ; 0.384785 -1.053468e-05 0.000000e+00 2.859279e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 403 + CD_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 3.285215e-06 ; 0.349178 -3.285215e-06 0.000000e+00 8.338312e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 404 + CD_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 2.085025e-06 ; 0.336196 -2.085025e-06 0.000000e+00 1.693925e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 383 405 + CD_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 4.162041e-06 ; 0.356130 -4.162041e-06 0.000000e+00 1.264627e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 383 406 + CD_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 2.505125e-05 ; 0.413589 -2.505125e-05 0.000000e+00 1.142441e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 407 + CD_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 1.901366e-05 ; 0.404193 -1.901366e-05 0.000000e+00 9.158302e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 408 + CD_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 3.585180e-06 ; 0.351730 -3.585180e-06 0.000000e+00 4.190862e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 383 409 + CD_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 1.003342e-05 ; 0.383225 -1.003342e-05 0.000000e+00 1.198051e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 383 410 + CD_GB_1_Protein_50 N_GB_1_Protein_54 1 0.000000e+00 3.982334e-06 ; 0.354823 -3.982334e-06 0.000000e+00 8.683800e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 383 413 + CD_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 3.912360e-05 ; 0.429243 -3.912360e-05 0.000000e+00 2.678105e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 414 + CD_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 1.950820e-05 ; 0.405059 -1.950820e-05 0.000000e+00 7.331887e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 415 + CD_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 7.496300e-06 ; 0.374028 -7.496300e-06 0.000000e+00 7.296502e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 383 416 + CD_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 1.575752e-05 ; 0.397915 -1.575752e-05 0.000000e+00 8.284280e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 383 417 + CD_GB_1_Protein_50 CA_GB_1_Protein_55 1 0.000000e+00 3.596477e-05 ; 0.426242 -3.596477e-05 0.000000e+00 1.248082e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 421 + CD_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 3.823788e-05 ; 0.428425 -3.823788e-05 0.000000e+00 2.161990e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 383 422 + CD_GB_1_Protein_50 OG1_GB_1_Protein_55 1 0.000000e+00 3.058909e-06 ; 0.347107 -3.058909e-06 0.000000e+00 9.792900e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 383 423 + CD_GB_1_Protein_50 CG2_GB_1_Protein_55 1 0.000000e+00 1.405813e-05 ; 0.394149 -1.405813e-05 0.000000e+00 2.490790e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 383 424 + CD_GB_1_Protein_50 CD_GB_1_Protein_56 1 0.000000e+00 7.083943e-06 ; 0.372268 -7.083943e-06 0.000000e+00 1.137407e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 383 431 + CD_GB_1_Protein_50 OE1_GB_1_Protein_56 1 0.000000e+00 1.750078e-06 ; 0.331325 -1.750078e-06 0.000000e+00 7.996125e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 383 432 + CD_GB_1_Protein_50 OE2_GB_1_Protein_56 1 0.000000e+00 1.750187e-06 ; 0.331327 -1.750187e-06 0.000000e+00 8.000250e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 383 433 CE_GB_1_Protein_50 C_GB_1_Protein_50 1 0.000000e+00 5.377952e-06 ; 0.363818 -5.377952e-06 1.727072e-03 3.358221e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 386 + CE_GB_1_Protein_50 O_GB_1_Protein_50 1 0.000000e+00 2.225946e-06 ; 0.338033 -2.225946e-06 0.000000e+00 5.539257e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 384 387 + CE_GB_1_Protein_50 N_GB_1_Protein_51 1 0.000000e+00 3.025062e-06 ; 0.346786 -3.025062e-06 0.000000e+00 5.822681e-02 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 384 388 + CE_GB_1_Protein_50 CA_GB_1_Protein_51 1 0.000000e+00 2.539527e-05 ; 0.414059 -2.539527e-05 0.000000e+00 7.639867e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 389 + CE_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 2.195575e-05 ; 0.409068 -2.195575e-05 0.000000e+00 2.653534e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 390 + CE_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 2.157548e-06 ; 0.337155 -2.157548e-06 0.000000e+00 1.026955e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 384 391 + CE_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 1.138147e-05 ; 0.387272 -1.138147e-05 0.000000e+00 1.307467e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 384 392 + CE_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 4.067405e-06 ; 0.355448 -4.067405e-06 0.000000e+00 2.328676e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 393 + CE_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 2.212559e-06 ; 0.337863 -2.212559e-06 0.000000e+00 5.278002e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 384 394 + CE_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 4.639571e-06 ; 0.359368 -4.639571e-06 0.000000e+00 3.433765e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 384 395 + CE_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 2.406275e-05 ; 0.412204 -2.406275e-05 0.000000e+00 3.832268e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 396 + CE_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 2.058710e-05 ; 0.406880 -2.058710e-05 0.000000e+00 3.854841e-02 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 384 397 + CE_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 4.082227e-06 ; 0.355556 -4.082227e-06 0.000000e+00 1.258600e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 398 + CE_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 7.923127e-06 ; 0.375758 -7.923127e-06 0.000000e+00 2.210486e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 399 + CE_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 7.219985e-06 ; 0.372859 -7.219985e-06 0.000000e+00 2.250664e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 400 + CE_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 8.689745e-06 ; 0.378661 -8.689745e-06 0.000000e+00 2.832361e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 401 + CE_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 9.230607e-06 ; 0.380571 -9.230607e-06 0.000000e+00 2.684011e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 402 + CE_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 7.126881e-06 ; 0.372456 -7.126881e-06 0.000000e+00 2.548034e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 403 + CE_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 3.278144e-06 ; 0.349115 -3.278144e-06 0.000000e+00 5.664117e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 404 + CE_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 4.365426e-06 ; 0.357549 -4.365426e-06 0.000000e+00 1.103566e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 384 405 + CE_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 3.962809e-06 ; 0.354677 -3.962809e-06 0.000000e+00 8.336275e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 384 406 + CE_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 2.047666e-05 ; 0.406698 -2.047666e-05 0.000000e+00 9.924807e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 407 + CE_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 2.128704e-05 ; 0.408015 -2.128704e-05 0.000000e+00 1.412396e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 408 + CE_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 1.940335e-06 ; 0.334187 -1.940335e-06 0.000000e+00 7.089607e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 384 409 + CE_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 1.370781e-05 ; 0.393321 -1.370781e-05 0.000000e+00 1.560816e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 384 410 + CE_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 6.661401e-06 ; 0.370365 -6.661401e-06 0.000000e+00 6.809825e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 411 + CE_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 3.800296e-05 ; 0.428205 -3.800296e-05 0.000000e+00 2.042650e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 414 + CE_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 1.721431e-05 ; 0.400858 -1.721431e-05 0.000000e+00 6.665730e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 415 + CE_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 8.006168e-06 ; 0.376084 -8.006168e-06 0.000000e+00 7.041612e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 384 416 + CE_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 9.974291e-06 ; 0.383037 -9.974291e-06 0.000000e+00 7.592552e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 384 417 + CE_GB_1_Protein_50 CA_GB_1_Protein_55 1 0.000000e+00 3.521179e-05 ; 0.425491 -3.521179e-05 0.000000e+00 1.040405e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 421 + CE_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 3.795202e-05 ; 0.428157 -3.795202e-05 0.000000e+00 2.017650e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 422 + CE_GB_1_Protein_50 OG1_GB_1_Protein_55 1 0.000000e+00 2.820361e-06 ; 0.344767 -2.820361e-06 0.000000e+00 5.066575e-04 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 384 423 + CE_GB_1_Protein_50 CG2_GB_1_Protein_55 1 0.000000e+00 1.402258e-05 ; 0.394066 -1.402258e-05 0.000000e+00 2.432380e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 384 424 + CE_GB_1_Protein_50 CA_GB_1_Protein_56 1 0.000000e+00 3.254868e-05 ; 0.422712 -3.254868e-05 0.000000e+00 5.465800e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 384 428 + CE_GB_1_Protein_50 CG_GB_1_Protein_56 1 0.000000e+00 1.593798e-05 ; 0.398293 -1.593798e-05 0.000000e+00 5.867475e-04 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 384 430 + CE_GB_1_Protein_50 OE2_GB_1_Protein_56 1 0.000000e+00 1.763940e-06 ; 0.331543 -1.763940e-06 0.000000e+00 8.535925e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 384 433 + CE_GB_1_Protein_50 C_GB_1_Protein_56 1 0.000000e+00 6.553625e-06 ; 0.369862 -6.553625e-06 0.000000e+00 5.974650e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 384 434 + CE_GB_1_Protein_50 O1_GB_1_Protein_56 1 0.000000e+00 1.698024e-06 ; 0.330493 -1.698024e-06 0.000000e+00 6.256625e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 384 435 + NZ_GB_1_Protein_50 C_GB_1_Protein_50 1 0.000000e+00 2.271563e-06 ; 0.338605 -2.271563e-06 0.000000e+00 3.510129e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 386 + NZ_GB_1_Protein_50 O_GB_1_Protein_50 1 0.000000e+00 1.542268e-06 ; 0.327854 -1.542268e-06 0.000000e+00 1.873541e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 385 387 + NZ_GB_1_Protein_50 N_GB_1_Protein_51 1 0.000000e+00 9.597726e-07 ; 0.315148 -9.597726e-07 0.000000e+00 1.114507e-02 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 385 388 + NZ_GB_1_Protein_50 CA_GB_1_Protein_51 1 0.000000e+00 9.263701e-06 ; 0.380685 -9.263701e-06 0.000000e+00 2.502552e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 389 + NZ_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 8.361914e-06 ; 0.377449 -8.361914e-06 0.000000e+00 1.146877e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 390 + NZ_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 1.643096e-06 ; 0.329588 -1.643096e-06 0.000000e+00 6.087877e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 385 391 + NZ_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 4.650028e-06 ; 0.359436 -4.650028e-06 0.000000e+00 8.064457e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 385 392 + NZ_GB_1_Protein_50 C_GB_1_Protein_51 1 0.000000e+00 2.083955e-06 ; 0.336182 -2.083955e-06 0.000000e+00 1.588422e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 393 + NZ_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 5.047130e-06 ; 0.361899 -5.047130e-06 0.000000e+00 3.156028e-02 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 385 394 + NZ_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 1.855558e-06 ; 0.332945 -1.855558e-06 0.000000e+00 2.701967e-03 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 385 395 + NZ_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 1.170069e-05 ; 0.388166 -1.170069e-05 0.000000e+00 2.118860e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 396 + NZ_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 1.374965e-05 ; 0.393421 -1.374965e-05 0.000000e+00 2.147208e-02 0.004521 0.000458 6.331016e-06 0.534758 True md_ensemble 385 397 + NZ_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 1.836256e-06 ; 0.332655 -1.836256e-06 0.000000e+00 9.534802e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 398 + NZ_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 4.393320e-06 ; 0.357739 -4.393320e-06 0.000000e+00 1.245847e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 399 + NZ_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 3.027225e-06 ; 0.346806 -3.027225e-06 0.000000e+00 1.449680e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 400 + NZ_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 2.475077e-06 ; 0.341035 -2.475077e-06 0.000000e+00 1.636842e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 401 + NZ_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 4.865993e-06 ; 0.360798 -4.865993e-06 0.000000e+00 1.659296e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 402 + NZ_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 4.092854e-06 ; 0.355633 -4.092854e-06 0.000000e+00 1.589975e-02 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 403 + NZ_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 3.338192e-06 ; 0.349644 -3.338192e-06 0.000000e+00 4.102085e-03 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 404 + NZ_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 1.778867e-06 ; 0.331776 -1.778867e-06 0.000000e+00 5.915332e-03 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 385 405 + NZ_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 1.632373e-06 ; 0.329409 -1.632373e-06 0.000000e+00 8.654625e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 385 406 + NZ_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 1.233800e-05 ; 0.389885 -1.233800e-05 0.000000e+00 6.634937e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 407 + NZ_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 8.615989e-06 ; 0.378392 -8.615989e-06 0.000000e+00 1.024714e-02 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 408 + NZ_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 1.476561e-06 ; 0.326666 -1.476561e-06 0.000000e+00 4.375200e-03 0.004521 0.000458 1.141430e-06 0.463613 True md_ensemble 385 409 + NZ_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 5.830206e-06 ; 0.366275 -5.830206e-06 0.000000e+00 1.054124e-02 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 385 410 + NZ_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 2.817355e-06 ; 0.344736 -2.817355e-06 0.000000e+00 8.777050e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 411 + NZ_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 8.702302e-07 ; 0.312586 -8.702302e-07 0.000000e+00 6.869775e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 385 412 + NZ_GB_1_Protein_50 N_GB_1_Protein_54 1 0.000000e+00 1.551966e-06 ; 0.328025 -1.551966e-06 0.000000e+00 5.742775e-04 0.004521 0.000458 1.507448e-06 0.474484 True md_ensemble 385 413 + NZ_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 1.512025e-05 ; 0.396549 -1.512025e-05 0.000000e+00 1.554255e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 414 + NZ_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 6.531963e-06 ; 0.369760 -6.531963e-06 0.000000e+00 5.292642e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 415 + NZ_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 3.379328e-06 ; 0.350001 -3.379328e-06 0.000000e+00 4.735562e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 385 416 + NZ_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 1.119697e-05 ; 0.386745 -1.119697e-05 0.000000e+00 5.612402e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 385 417 + NZ_GB_1_Protein_50 C_GB_1_Protein_54 1 0.000000e+00 2.633702e-06 ; 0.342805 -2.633702e-06 0.000000e+00 5.095900e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 418 + NZ_GB_1_Protein_50 O_GB_1_Protein_54 1 0.000000e+00 8.556680e-07 ; 0.312147 -8.556680e-07 0.000000e+00 5.999400e-04 0.004521 0.000458 8.265583e-07 0.451309 True md_ensemble 385 419 + NZ_GB_1_Protein_50 CA_GB_1_Protein_55 1 0.000000e+00 1.470477e-05 ; 0.395629 -1.470477e-05 0.000000e+00 1.216650e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 421 + NZ_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 1.551025e-05 ; 0.397391 -1.551025e-05 0.000000e+00 1.955942e-03 0.004521 0.000458 1.304580e-05 0.567968 True md_ensemble 385 422 + NZ_GB_1_Protein_50 CG2_GB_1_Protein_55 1 0.000000e+00 5.826881e-06 ; 0.366257 -5.826881e-06 0.000000e+00 2.755625e-03 0.004521 0.000458 4.723918e-06 0.521867 True md_ensemble 385 424 + NZ_GB_1_Protein_50 CD_GB_1_Protein_56 1 0.000000e+00 2.677566e-06 ; 0.343277 -2.677566e-06 0.000000e+00 5.802550e-04 0.004521 0.000458 2.597362e-06 0.496492 True md_ensemble 385 431 + NZ_GB_1_Protein_50 OE2_GB_1_Protein_56 1 0.000000e+00 7.140764e-07 ; 0.307477 -7.140764e-07 0.000000e+00 7.674125e-04 0.004521 0.000458 6.690901e-07 0.443430 True md_ensemble 385 433 C_GB_1_Protein_50 OG1_GB_1_Protein_51 1 0.000000e+00 9.383747e-07 ; 0.314556 -9.383747e-07 9.999951e-01 8.325403e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 386 391 C_GB_1_Protein_50 CG2_GB_1_Protein_51 1 0.000000e+00 3.503129e-05 ; 0.425309 -3.503129e-05 9.996137e-01 9.891709e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 386 392 C_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 9.934140e-06 ; 0.382908 -9.934140e-06 9.973175e-01 9.451415e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 386 394 C_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 2.112091e-05 ; 0.407749 -2.112091e-05 9.994312e-01 9.865105e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 386 395 C_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 5.579784e-05 ; 0.442131 -5.579784e-05 6.852964e-01 9.099615e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 386 396 + C_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 6.111399e-06 ; 0.367715 -6.111399e-06 0.000000e+00 2.468115e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 386 397 + C_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 1.819474e-06 ; 0.332401 -1.819474e-06 0.000000e+00 4.699741e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 398 C_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 8.691834e-06 ; 0.378669 -8.691834e-06 1.636605e-01 9.221374e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 399 + C_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 2.442887e-06 ; 0.340663 -2.442887e-06 0.000000e+00 9.113959e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 400 C_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 1.032995e-05 ; 0.384156 -1.032995e-05 3.260613e-02 5.640928e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 401 + C_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 2.154377e-06 ; 0.337114 -2.154377e-06 0.000000e+00 5.482085e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 402 + C_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.657875e-06 ; 0.329834 -1.657875e-06 0.000000e+00 2.455261e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 403 + C_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 1.878469e-06 ; 0.333286 -1.878469e-06 0.000000e+00 5.277903e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 404 + C_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 6.106664e-07 ; 0.303494 -6.106664e-07 0.000000e+00 3.825167e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 386 405 + C_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 6.376289e-07 ; 0.304589 -6.376289e-07 0.000000e+00 5.606657e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 386 406 + C_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 6.511161e-06 ; 0.369662 -6.511161e-06 0.000000e+00 9.636770e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 386 407 + C_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 7.354312e-06 ; 0.373432 -7.354312e-06 0.000000e+00 1.163715e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 386 408 + C_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 1.052090e-06 ; 0.317569 -1.052090e-06 0.000000e+00 6.156655e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 386 409 + C_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 3.983558e-06 ; 0.354832 -3.983558e-06 0.000000e+00 8.820067e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 386 410 + C_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 2.623403e-06 ; 0.342693 -2.623403e-06 0.000000e+00 4.925050e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 386 411 + C_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 9.343151e-07 ; 0.314442 -9.343151e-07 0.000000e+00 1.241957e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 386 412 + C_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 1.335026e-05 ; 0.392456 -1.335026e-05 0.000000e+00 5.455650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 386 415 O_GB_1_Protein_50 O_GB_1_Protein_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 387 387 O_GB_1_Protein_50 CB_GB_1_Protein_51 1 0.000000e+00 4.607595e-06 ; 0.359161 -4.607595e-06 9.999889e-01 9.999931e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 390 O_GB_1_Protein_50 OG1_GB_1_Protein_51 1 2.612996e-04 2.285330e-07 ; 0.309244 7.469102e-02 8.041278e-01 6.980992e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 387 391 @@ -12493,30 +17372,55 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 O_GB_1_Protein_50 O_GB_1_Protein_51 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.727905e-01 9.681566e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 387 394 O_GB_1_Protein_50 N_GB_1_Protein_52 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 6.906734e-01 8.488685e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 387 395 O_GB_1_Protein_50 CA_GB_1_Protein_52 1 0.000000e+00 3.898509e-05 ; 0.429116 -3.898509e-05 9.818749e-02 7.001738e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 396 - O_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 2.865074e-06 ; 0.345219 -2.865074e-06 1.238075e-04 2.564771e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 387 397 - O_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 9.951739e-07 ; 0.316100 -9.951739e-07 2.871850e-04 1.352864e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 398 + O_GB_1_Protein_50 CB_GB_1_Protein_52 1 0.000000e+00 2.522391e-06 ; 0.341574 -2.522391e-06 1.238075e-04 2.564771e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 387 397 + O_GB_1_Protein_50 CG_GB_1_Protein_52 1 0.000000e+00 9.450706e-07 ; 0.314742 -9.450706e-07 2.871850e-04 1.352864e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 398 O_GB_1_Protein_50 CD1_GB_1_Protein_52 1 0.000000e+00 1.638821e-05 ; 0.399219 -1.638821e-05 2.697932e-01 1.542349e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 399 + O_GB_1_Protein_50 CD2_GB_1_Protein_52 1 0.000000e+00 2.484136e-06 ; 0.341139 -2.484136e-06 0.000000e+00 1.526107e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 400 O_GB_1_Protein_50 CE1_GB_1_Protein_52 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.467546e-02 1.221374e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 401 - O_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.068427e-06 ; 0.317977 -1.068427e-06 2.554750e-04 8.207154e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 403 - O_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 387 405 - O_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 387 412 + O_GB_1_Protein_50 CE2_GB_1_Protein_52 1 0.000000e+00 1.797422e-06 ; 0.332063 -1.797422e-06 0.000000e+00 1.247677e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 402 + O_GB_1_Protein_50 CZ_GB_1_Protein_52 1 0.000000e+00 1.005741e-06 ; 0.316379 -1.005741e-06 2.554750e-04 8.207154e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 403 + O_GB_1_Protein_50 C_GB_1_Protein_52 1 0.000000e+00 6.774522e-07 ; 0.306130 -6.774522e-07 0.000000e+00 3.956525e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 404 + O_GB_1_Protein_50 O_GB_1_Protein_52 1 0.000000e+00 8.607475e-06 ; 0.378361 -8.607475e-06 0.000000e+00 1.230579e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 387 405 + O_GB_1_Protein_50 N_GB_1_Protein_53 1 0.000000e+00 3.099013e-07 ; 0.286815 -3.099013e-07 0.000000e+00 1.393480e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 387 406 + O_GB_1_Protein_50 CA_GB_1_Protein_53 1 0.000000e+00 3.347858e-06 ; 0.349728 -3.347858e-06 0.000000e+00 1.862853e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 407 + O_GB_1_Protein_50 CB_GB_1_Protein_53 1 0.000000e+00 3.800133e-06 ; 0.353441 -3.800133e-06 0.000000e+00 2.041207e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 408 + O_GB_1_Protein_50 OG1_GB_1_Protein_53 1 0.000000e+00 8.030902e-07 ; 0.310501 -8.030902e-07 0.000000e+00 1.284186e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 387 409 + O_GB_1_Protein_50 CG2_GB_1_Protein_53 1 0.000000e+00 5.080566e-06 ; 0.362098 -5.080566e-06 0.000000e+00 1.687582e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 387 410 + O_GB_1_Protein_50 C_GB_1_Protein_53 1 0.000000e+00 9.107221e-07 ; 0.313773 -9.107221e-07 0.000000e+00 9.973075e-04 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 387 411 + O_GB_1_Protein_50 O_GB_1_Protein_53 1 0.000000e+00 1.516024e-05 ; 0.396636 -1.516024e-05 0.000000e+00 6.956827e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 387 412 + O_GB_1_Protein_50 CA_GB_1_Protein_54 1 0.000000e+00 4.197616e-06 ; 0.356383 -4.197616e-06 0.000000e+00 4.965600e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 414 + O_GB_1_Protein_50 CB_GB_1_Protein_54 1 0.000000e+00 4.292147e-06 ; 0.357045 -4.292147e-06 0.000000e+00 5.915300e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 415 + O_GB_1_Protein_50 CG1_GB_1_Protein_54 1 0.000000e+00 1.525135e-06 ; 0.327549 -1.525135e-06 0.000000e+00 5.098525e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 387 416 + O_GB_1_Protein_50 CG2_GB_1_Protein_54 1 0.000000e+00 1.547141e-06 ; 0.327940 -1.547141e-06 0.000000e+00 5.705675e-04 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 387 417 O_GB_1_Protein_50 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 387 419 + O_GB_1_Protein_50 CB_GB_1_Protein_55 1 0.000000e+00 4.299545e-06 ; 0.357096 -4.299545e-06 0.000000e+00 5.996875e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 387 422 + O_GB_1_Protein_50 OG1_GB_1_Protein_55 1 0.000000e+00 3.794774e-07 ; 0.291697 -3.794774e-07 0.000000e+00 6.429600e-04 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 387 423 O_GB_1_Protein_50 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 387 426 O_GB_1_Protein_50 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 387 432 O_GB_1_Protein_50 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 387 433 O_GB_1_Protein_50 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 387 435 O_GB_1_Protein_50 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 387 436 N_GB_1_Protein_51 CA_GB_1_Protein_52 1 0.000000e+00 1.334853e-05 ; 0.392452 -1.334853e-05 9.999912e-01 9.999351e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 388 396 - N_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 6.439506e-06 ; 0.369321 -6.439506e-06 5.750000e-07 1.841501e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 388 397 + N_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 3.246310e-06 ; 0.348832 -3.246310e-06 5.750000e-07 1.841501e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 388 397 + N_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 7.280964e-07 ; 0.307975 -7.280964e-07 0.000000e+00 1.025258e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 398 N_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 6.821198e-06 ; 0.371098 -6.821198e-06 2.051548e-02 2.576497e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 399 - N_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 2.018082e-06 ; 0.335283 -2.018082e-06 3.241800e-04 4.364500e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 401 + N_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 9.932819e-07 ; 0.316050 -9.932819e-07 0.000000e+00 2.232140e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 400 + N_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 1.950471e-06 ; 0.334332 -1.950471e-06 3.241800e-04 4.364500e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 401 + N_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.909341e-06 ; 0.333739 -1.909341e-06 0.000000e+00 3.538832e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 402 + N_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 9.147945e-07 ; 0.313890 -9.147945e-07 0.000000e+00 2.800769e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 388 404 + N_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 2.332783e-07 ; 0.280106 -2.332783e-07 0.000000e+00 9.959308e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 388 405 + N_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 9.536199e-07 ; 0.314979 -9.536199e-07 0.000000e+00 9.106125e-04 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 388 406 + N_GB_1_Protein_51 CA_GB_1_Protein_53 1 0.000000e+00 7.937523e-06 ; 0.375815 -7.937523e-06 0.000000e+00 6.611825e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 388 407 + N_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 8.563227e-06 ; 0.378198 -8.563227e-06 0.000000e+00 1.247867e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 388 408 + N_GB_1_Protein_51 OG1_GB_1_Protein_53 1 0.000000e+00 6.921792e-07 ; 0.306680 -6.921792e-07 0.000000e+00 6.437200e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 388 409 + N_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 3.267966e-06 ; 0.349025 -3.267966e-06 0.000000e+00 1.994030e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 388 410 CA_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 4.664433e-05 ; 0.435579 -4.664433e-05 1.000000e+00 9.999995e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 389 397 CA_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 1.701852e-05 ; 0.400476 -1.701852e-05 9.992281e-01 6.304018e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 398 CA_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 1.540011e-05 ; 0.397155 -1.540011e-05 9.964990e-01 3.756431e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 399 CA_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 1.538177e-04 ; 0.481117 -1.538177e-04 2.317370e-02 3.747038e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 400 CA_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 2.045395e-05 ; 0.406660 -2.045395e-05 3.621242e-01 1.330159e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 401 - CA_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.799419e-05 ; 0.402341 -1.799419e-05 8.265000e-06 1.235525e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 402 - CA_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 1.251977e-05 ; 0.390361 -1.251977e-05 2.946000e-05 2.478769e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 403 + CA_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.118099e-05 ; 0.386699 -1.118099e-05 8.265000e-06 1.235525e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 402 + CA_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 7.863914e-06 ; 0.375523 -7.863914e-06 2.946000e-05 2.478769e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 403 CA_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 7.991209e-06 ; 0.376026 -7.991209e-06 9.999923e-01 9.999848e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 404 CA_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 4.306046e-06 ; 0.357141 -4.306046e-06 9.699908e-01 6.812345e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 389 405 CA_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 1.647448e-05 ; 0.399393 -1.647448e-05 7.590171e-01 4.925615e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 389 406 @@ -12524,10 +17428,24 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 CA_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 1.223128e-04 ; 0.472015 -1.223128e-04 2.519045e-01 1.878495e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 389 408 CA_GB_1_Protein_51 OG1_GB_1_Protein_53 1 0.000000e+00 1.571379e-05 ; 0.397823 -1.571379e-05 4.739751e-02 4.513180e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 389 409 CA_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 1.388473e-05 ; 0.393742 -1.388473e-05 3.934100e-03 1.005942e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 389 410 + CA_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 7.136522e-06 ; 0.372498 -7.136522e-06 0.000000e+00 1.610378e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 389 411 + CA_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 2.923148e-06 ; 0.345797 -2.923148e-06 0.000000e+00 3.214099e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 389 412 + CA_GB_1_Protein_51 N_GB_1_Protein_54 1 0.000000e+00 8.951270e-06 ; 0.379598 -8.951270e-06 0.000000e+00 1.850292e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 389 413 + CA_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 2.963911e-05 ; 0.419426 -2.963911e-05 0.000000e+00 5.568945e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 389 414 + CA_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 4.253458e-05 ; 0.432244 -4.253458e-05 0.000000e+00 8.328990e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 389 415 + CA_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 1.792881e-05 ; 0.402219 -1.792881e-05 0.000000e+00 5.260720e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 389 416 + CA_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 1.700804e-05 ; 0.400456 -1.700804e-05 0.000000e+00 7.695025e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 389 417 + CA_GB_1_Protein_51 CB_GB_1_Protein_55 1 0.000000e+00 7.053044e-05 ; 0.450849 -7.053044e-05 0.000000e+00 8.201925e-04 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 389 422 + CA_GB_1_Protein_51 OG1_GB_1_Protein_55 1 0.000000e+00 6.255581e-06 ; 0.368431 -6.255581e-06 0.000000e+00 9.186800e-04 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 389 423 + CA_GB_1_Protein_51 CG2_GB_1_Protein_55 1 0.000000e+00 2.750374e-05 ; 0.416821 -2.750374e-05 0.000000e+00 1.549825e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 389 424 CB_GB_1_Protein_51 CA_GB_1_Protein_52 1 0.000000e+00 4.570543e-05 ; 0.434841 -4.570543e-05 9.999859e-01 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 396 CB_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 5.661885e-05 ; 0.442670 -5.661885e-05 9.842805e-01 9.310573e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 390 397 - CB_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 1.919728e-05 ; 0.404517 -1.919728e-05 5.232500e-06 9.705627e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 398 + CB_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 1.160814e-05 ; 0.387909 -1.160814e-05 5.232500e-06 9.705627e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 398 CB_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 1.596590e-05 ; 0.398351 -1.596590e-05 1.856902e-03 9.261354e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 399 + CB_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 1.573884e-05 ; 0.397876 -1.573884e-05 0.000000e+00 7.738234e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 400 + CB_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 1.267022e-05 ; 0.390750 -1.267022e-05 0.000000e+00 4.093891e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 401 + CB_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.147192e-05 ; 0.387528 -1.147192e-05 0.000000e+00 3.240463e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 402 + CB_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 8.931192e-06 ; 0.379527 -8.931192e-06 0.000000e+00 1.707313e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 403 CB_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 6.402496e-06 ; 0.369144 -6.402496e-06 1.000000e+00 7.906595e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 404 CB_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 6.643198e-06 ; 0.370281 -6.643198e-06 8.280149e-01 3.818416e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 390 405 CB_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 1.930582e-05 ; 0.404707 -1.930582e-05 5.621711e-01 1.875897e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 390 406 @@ -12535,16 +17453,54 @@ CG2_GB_1_Protein_49 CG2_GB_1_Protein_51 1 0.000000e+00 3.733367e-05 ; 0.4275 CB_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 1.507344e-04 ; 0.480306 -1.507344e-04 7.887513e-01 1.611615e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 408 CB_GB_1_Protein_51 OG1_GB_1_Protein_53 1 1.640634e-03 9.354018e-06 ; 0.422666 7.193917e-02 6.584784e-01 6.255171e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 390 409 CB_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 6.056430e-05 ; 0.445162 -6.056430e-05 1.124200e-02 1.036621e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 390 410 + CB_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 9.966103e-06 ; 0.383010 -9.966103e-06 0.000000e+00 3.790480e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 390 411 + CB_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 1.171652e-05 ; 0.388210 -1.171652e-05 0.000000e+00 5.278775e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 390 412 + CB_GB_1_Protein_51 N_GB_1_Protein_54 1 0.000000e+00 9.669579e-06 ; 0.382047 -9.669579e-06 0.000000e+00 3.836305e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 390 413 + CB_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 4.589899e-05 ; 0.434994 -4.589899e-05 0.000000e+00 1.749479e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 414 + CB_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 7.309603e-05 ; 0.452194 -7.309603e-05 0.000000e+00 1.378134e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 415 + CB_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 2.225873e-05 ; 0.409536 -2.225873e-05 0.000000e+00 9.801242e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 390 416 + CB_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 3.655576e-05 ; 0.426822 -3.655576e-05 0.000000e+00 1.235211e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 390 417 + CB_GB_1_Protein_51 O_GB_1_Protein_54 1 0.000000e+00 4.284211e-06 ; 0.356990 -4.284211e-06 0.000000e+00 5.829025e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 390 419 + CB_GB_1_Protein_51 CA_GB_1_Protein_55 1 0.000000e+00 7.965802e-05 ; 0.455445 -7.965802e-05 0.000000e+00 2.392697e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 421 + CB_GB_1_Protein_51 CB_GB_1_Protein_55 1 0.000000e+00 3.803337e-05 ; 0.428233 -3.803337e-05 0.000000e+00 5.714688e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 390 422 + CB_GB_1_Protein_51 OG1_GB_1_Protein_55 1 0.000000e+00 6.807665e-06 ; 0.371036 -6.807665e-06 0.000000e+00 1.925762e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 390 423 + CB_GB_1_Protein_51 CG2_GB_1_Protein_55 1 0.000000e+00 2.723541e-05 ; 0.416480 -2.723541e-05 0.000000e+00 8.427552e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 390 424 OG1_GB_1_Protein_51 O_GB_1_Protein_51 1 0.000000e+00 5.720005e-06 ; 0.365693 -5.720005e-06 3.162934e-01 7.646915e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 391 394 OG1_GB_1_Protein_51 N_GB_1_Protein_52 1 0.000000e+00 1.325534e-05 ; 0.392223 -1.325534e-05 1.054748e-01 6.842126e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 391 395 OG1_GB_1_Protein_51 CA_GB_1_Protein_52 1 0.000000e+00 5.799061e-06 ; 0.366111 -5.799061e-06 3.737010e-03 5.077250e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 396 -OG1_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 2.041689e-06 ; 0.335608 -2.041689e-06 5.025000e-07 9.696429e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 404 -OG1_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 9.833382e-06 ; 0.382583 -9.833382e-06 2.757500e-06 3.750989e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 408 +OG1_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 2.182412e-06 ; 0.337477 -2.182412e-06 0.000000e+00 5.433329e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 391 397 +OG1_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 8.708735e-07 ; 0.312605 -8.708735e-07 0.000000e+00 2.056393e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 398 +OG1_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 2.523676e-06 ; 0.341588 -2.523676e-06 0.000000e+00 2.609576e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 399 +OG1_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 1.585136e-06 ; 0.328604 -1.585136e-06 0.000000e+00 2.195453e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 400 +OG1_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 1.460899e-06 ; 0.326376 -1.460899e-06 0.000000e+00 1.725224e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 401 +OG1_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.834674e-06 ; 0.332631 -1.834674e-06 0.000000e+00 1.462446e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 402 +OG1_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 9.777224e-07 ; 0.315635 -9.777224e-07 0.000000e+00 7.483112e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 403 +OG1_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 1.029719e-06 ; 0.317000 -1.029719e-06 5.025000e-07 9.696429e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 404 +OG1_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 7.400601e-07 ; 0.308394 -7.400601e-07 0.000000e+00 7.795056e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 391 405 +OG1_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 6.048881e-07 ; 0.303254 -6.048881e-07 0.000000e+00 2.582976e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 391 406 +OG1_GB_1_Protein_51 CA_GB_1_Protein_53 1 0.000000e+00 4.683830e-06 ; 0.359653 -4.683830e-06 0.000000e+00 4.210100e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 407 +OG1_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 6.020468e-06 ; 0.367256 -6.020468e-06 2.757500e-06 3.750989e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 408 OG1_GB_1_Protein_51 OG1_GB_1_Protein_53 1 0.000000e+00 1.848183e-06 ; 0.332835 -1.848183e-06 8.496725e-04 2.104072e-02 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 391 409 +OG1_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 5.023820e-06 ; 0.361759 -5.023820e-06 0.000000e+00 2.826828e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 391 410 +OG1_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 6.463374e-07 ; 0.304933 -6.463374e-07 0.000000e+00 8.788942e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 391 411 +OG1_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 6.698651e-07 ; 0.305843 -6.698651e-07 0.000000e+00 1.948175e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 391 412 +OG1_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 7.433134e-06 ; 0.373764 -7.433134e-06 0.000000e+00 4.454180e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 414 +OG1_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 7.175430e-06 ; 0.372667 -7.175430e-06 0.000000e+00 3.153010e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 415 +OG1_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 2.488760e-06 ; 0.341192 -2.488760e-06 0.000000e+00 2.102265e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 391 416 +OG1_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 3.756134e-06 ; 0.353098 -3.756134e-06 0.000000e+00 4.990967e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 391 417 +OG1_GB_1_Protein_51 CB_GB_1_Protein_55 1 0.000000e+00 6.801509e-06 ; 0.371008 -6.801509e-06 0.000000e+00 1.909935e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 391 422 +OG1_GB_1_Protein_51 OG1_GB_1_Protein_55 1 0.000000e+00 5.651289e-07 ; 0.301540 -5.651289e-07 0.000000e+00 1.206790e-03 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 391 423 +OG1_GB_1_Protein_51 CG2_GB_1_Protein_55 1 0.000000e+00 2.591492e-06 ; 0.342344 -2.591492e-06 0.000000e+00 3.075182e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 391 424 CG2_GB_1_Protein_51 O_GB_1_Protein_51 1 0.000000e+00 4.126266e-06 ; 0.355874 -4.126266e-06 9.998768e-01 9.017972e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 392 394 CG2_GB_1_Protein_51 N_GB_1_Protein_52 1 0.000000e+00 1.640816e-06 ; 0.329550 -1.640816e-06 9.999896e-01 9.741920e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 392 395 CG2_GB_1_Protein_51 CA_GB_1_Protein_52 1 0.000000e+00 6.197726e-06 ; 0.368145 -6.197726e-06 9.995464e-01 6.708337e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 396 CG2_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 4.894649e-05 ; 0.437331 -4.894649e-05 6.151084e-01 1.216516e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 392 397 +CG2_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 4.465458e-06 ; 0.358225 -4.465458e-06 0.000000e+00 2.618058e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 398 +CG2_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 1.254039e-05 ; 0.390414 -1.254039e-05 0.000000e+00 2.926386e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 399 +CG2_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 8.570244e-06 ; 0.378224 -8.570244e-06 0.000000e+00 2.399525e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 400 +CG2_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 8.099720e-06 ; 0.376449 -8.099720e-06 0.000000e+00 1.970410e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 401 +CG2_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 9.913153e-06 ; 0.382840 -9.913153e-06 0.000000e+00 1.436912e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 402 +CG2_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 4.544818e-06 ; 0.358751 -4.544818e-06 0.000000e+00 1.075707e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 403 CG2_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 1.112728e-06 ; 0.319055 -1.112728e-06 9.951649e-01 2.253637e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 404 CG2_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 1.259279e-06 ; 0.322362 -1.259279e-06 9.866058e-01 1.492295e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 392 405 CG2_GB_1_Protein_51 N_GB_1_Protein_53 1 1.088264e-03 3.631838e-06 ; 0.386573 8.152344e-02 8.484743e-01 5.890304e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 392 406 @@ -12552,25 +17508,44 @@ CG2_GB_1_Protein_51 CA_GB_1_Protein_53 1 0.000000e+00 1.445081e-05 ; 0.3950 CG2_GB_1_Protein_51 CB_GB_1_Protein_53 1 2.572702e-03 2.085762e-05 ; 0.448208 7.933308e-02 9.601411e-01 7.160782e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 408 CG2_GB_1_Protein_51 OG1_GB_1_Protein_53 1 5.208595e-04 6.600523e-07 ; 0.328960 1.027550e-01 9.167517e-01 3.177143e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 392 409 CG2_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 1.269334e-05 ; 0.390809 -1.269334e-05 3.371052e-02 5.406412e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 392 410 +CG2_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 3.309099e-06 ; 0.349389 -3.309099e-06 0.000000e+00 1.852696e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 392 411 +CG2_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 4.477153e-06 ; 0.358303 -4.477153e-06 0.000000e+00 2.606734e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 392 412 +CG2_GB_1_Protein_51 N_GB_1_Protein_54 1 0.000000e+00 3.171103e-06 ; 0.348151 -3.171103e-06 0.000000e+00 1.519852e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 392 413 +CG2_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 1.520506e-05 ; 0.396734 -1.520506e-05 0.000000e+00 7.811687e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 414 +CG2_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 3.104412e-05 ; 0.421048 -3.104412e-05 0.000000e+00 9.698873e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 415 +CG2_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 4.180360e-05 ; 0.431620 -4.180360e-05 0.000000e+00 7.137190e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 392 416 +CG2_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 1.178023e-05 ; 0.388385 -1.178023e-05 0.000000e+00 1.016373e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 392 417 +CG2_GB_1_Protein_51 CA_GB_1_Protein_55 1 0.000000e+00 2.695881e-05 ; 0.416126 -2.695881e-05 0.000000e+00 1.299035e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 421 +CG2_GB_1_Protein_51 CB_GB_1_Protein_55 1 0.000000e+00 1.326238e-05 ; 0.392240 -1.326238e-05 0.000000e+00 4.772973e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 392 422 +CG2_GB_1_Protein_51 OG1_GB_1_Protein_55 1 0.000000e+00 2.486729e-06 ; 0.341169 -2.486729e-06 0.000000e+00 2.086517e-03 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 392 423 +CG2_GB_1_Protein_51 CG2_GB_1_Protein_55 1 0.000000e+00 1.170622e-05 ; 0.388181 -1.170622e-05 0.000000e+00 6.734357e-03 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 392 424 C_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 4.607469e-06 ; 0.359160 -4.607469e-06 9.999981e-01 9.425063e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 398 C_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 5.678740e-06 ; 0.365472 -5.678740e-06 9.990380e-01 5.111694e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 399 C_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 3.052895e-05 ; 0.420461 -3.052895e-05 5.634781e-01 5.173197e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 400 C_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 4.807468e-06 ; 0.360435 -4.807468e-06 1.796186e-01 9.567810e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 401 C_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.994434e-06 ; 0.334954 -1.994434e-06 6.887000e-04 9.499521e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 402 - C_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 2.234544e-06 ; 0.338142 -2.234544e-06 2.178250e-05 8.946365e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 403 + C_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 1.205551e-06 ; 0.321193 -1.205551e-06 2.178250e-05 8.946365e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 403 C_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 2.481494e-06 ; 0.341109 -2.481494e-06 9.997827e-01 8.946298e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 393 405 C_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 4.742980e-06 ; 0.360029 -4.742980e-06 1.000000e+00 9.563898e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 393 406 C_GB_1_Protein_51 CA_GB_1_Protein_53 1 0.000000e+00 2.029385e-05 ; 0.406394 -2.029385e-05 9.950401e-01 7.803113e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 393 407 C_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 2.542982e-05 ; 0.414106 -2.542982e-05 4.543854e-01 2.644267e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 393 408 C_GB_1_Protein_51 OG1_GB_1_Protein_53 1 0.000000e+00 4.257887e-06 ; 0.356807 -4.257887e-06 4.608718e-02 4.358803e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 393 409 C_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 3.188473e-05 ; 0.421987 -3.188473e-05 4.702672e-03 1.305115e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 393 410 + C_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 1.639531e-06 ; 0.329529 -1.639531e-06 0.000000e+00 2.616370e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 393 411 + C_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 5.848089e-07 ; 0.302402 -5.848089e-07 0.000000e+00 2.810579e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 393 412 + C_GB_1_Protein_51 N_GB_1_Protein_54 1 0.000000e+00 1.858606e-06 ; 0.332991 -1.858606e-06 0.000000e+00 2.732230e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 393 413 + C_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 1.644107e-05 ; 0.399326 -1.644107e-05 0.000000e+00 3.370337e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 393 414 + C_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 5.923296e-06 ; 0.366759 -5.923296e-06 0.000000e+00 5.368582e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 393 415 + C_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 6.008952e-06 ; 0.367198 -6.008952e-06 0.000000e+00 3.689412e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 393 416 + C_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 2.608309e-06 ; 0.342528 -2.608309e-06 0.000000e+00 4.672980e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 393 417 O_GB_1_Protein_51 O_GB_1_Protein_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 394 394 O_GB_1_Protein_51 CB_GB_1_Protein_52 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999542e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 394 397 O_GB_1_Protein_51 CG_GB_1_Protein_52 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.815530e-01 3.686852e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 398 O_GB_1_Protein_51 CD1_GB_1_Protein_52 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.031429e-01 1.956596e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 399 O_GB_1_Protein_51 CD2_GB_1_Protein_52 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.526566e-02 2.059525e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 400 - O_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 8.899385e-07 ; 0.313170 -8.899385e-07 1.186450e-04 3.637095e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 401 - O_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 1.115215e-06 ; 0.319115 -1.115215e-06 4.928250e-05 3.567335e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 402 + O_GB_1_Protein_51 CE1_GB_1_Protein_52 1 0.000000e+00 7.447691e-07 ; 0.308557 -7.447691e-07 1.186450e-04 3.637095e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 401 + O_GB_1_Protein_51 CE2_GB_1_Protein_52 1 0.000000e+00 8.755631e-07 ; 0.312745 -8.755631e-07 4.928250e-05 3.567335e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 402 + O_GB_1_Protein_51 CZ_GB_1_Protein_52 1 0.000000e+00 4.728888e-07 ; 0.297096 -4.728888e-07 0.000000e+00 1.063917e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 403 O_GB_1_Protein_51 C_GB_1_Protein_52 1 0.000000e+00 2.787203e-06 ; 0.344427 -2.787203e-06 9.999936e-01 9.829336e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 404 O_GB_1_Protein_51 O_GB_1_Protein_52 1 0.000000e+00 3.215819e-05 ; 0.422287 -3.215819e-05 9.989206e-01 8.683773e-01 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 394 405 O_GB_1_Protein_51 N_GB_1_Protein_53 1 0.000000e+00 3.384419e-06 ; 0.350045 -3.384419e-06 9.626851e-01 6.162068e-01 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 394 406 @@ -12578,8 +17553,14 @@ CG2_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 1.269334e-05 ; 0.3908 O_GB_1_Protein_51 CB_GB_1_Protein_53 1 0.000000e+00 2.249912e-05 ; 0.409902 -2.249912e-05 1.945945e-01 2.594947e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 394 408 O_GB_1_Protein_51 OG1_GB_1_Protein_53 1 0.000000e+00 4.504616e-06 ; 0.358485 -4.504616e-06 3.199084e-02 7.524041e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 394 409 O_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 2.735061e-05 ; 0.416627 -2.735061e-05 5.142435e-03 1.713037e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 394 410 - O_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 394 412 - O_GB_1_Protein_51 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 394 419 + O_GB_1_Protein_51 C_GB_1_Protein_53 1 0.000000e+00 5.390210e-07 ; 0.300354 -5.390210e-07 0.000000e+00 1.420890e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 394 411 + O_GB_1_Protein_51 O_GB_1_Protein_53 1 0.000000e+00 8.873158e-06 ; 0.379321 -8.873158e-06 0.000000e+00 5.617969e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 394 412 + O_GB_1_Protein_51 N_GB_1_Protein_54 1 0.000000e+00 5.985648e-07 ; 0.302988 -5.985648e-07 0.000000e+00 3.061432e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 394 413 + O_GB_1_Protein_51 CA_GB_1_Protein_54 1 0.000000e+00 2.084588e-06 ; 0.336190 -2.084588e-06 0.000000e+00 5.029812e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 394 414 + O_GB_1_Protein_51 CB_GB_1_Protein_54 1 0.000000e+00 2.987595e-06 ; 0.346426 -2.987595e-06 0.000000e+00 5.655077e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 394 415 + O_GB_1_Protein_51 CG1_GB_1_Protein_54 1 0.000000e+00 2.936988e-06 ; 0.345933 -2.936988e-06 0.000000e+00 5.521730e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 394 416 + O_GB_1_Protein_51 CG2_GB_1_Protein_54 1 0.000000e+00 1.344981e-06 ; 0.324135 -1.344981e-06 0.000000e+00 4.665060e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 394 417 + O_GB_1_Protein_51 O_GB_1_Protein_54 1 0.000000e+00 3.722547e-06 ; 0.352834 -3.722547e-06 0.000000e+00 2.916162e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 394 419 O_GB_1_Protein_51 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 394 426 O_GB_1_Protein_51 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 394 432 O_GB_1_Protein_51 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 394 433 @@ -12594,6 +17575,13 @@ CG2_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 1.269334e-05 ; 0.3908 N_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 2.071123e-05 ; 0.407084 -2.071123e-05 2.641485e-01 3.112169e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 395 408 N_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 4.094285e-07 ; 0.293550 -4.094285e-07 9.370575e-04 3.047469e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 395 409 N_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 2.014964e-06 ; 0.335240 -2.014964e-06 9.161925e-04 8.533542e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 395 410 + N_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 1.037368e-06 ; 0.317196 -1.037368e-06 0.000000e+00 4.811709e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 395 411 + N_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 3.059102e-07 ; 0.286505 -3.059102e-07 0.000000e+00 2.340501e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 395 412 + N_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 1.132968e-06 ; 0.319535 -1.132968e-06 0.000000e+00 4.401477e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 395 413 + N_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 9.056367e-06 ; 0.379967 -9.056367e-06 0.000000e+00 2.058607e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 395 414 + N_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 9.517988e-06 ; 0.381545 -9.517988e-06 0.000000e+00 3.289145e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 395 415 + N_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 3.328227e-06 ; 0.349557 -3.328227e-06 0.000000e+00 2.361020e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 395 416 + N_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 3.386244e-06 ; 0.350061 -3.386244e-06 0.000000e+00 2.778015e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 395 417 CA_GB_1_Protein_52 CE1_GB_1_Protein_52 1 0.000000e+00 1.899969e-05 ; 0.404168 -1.899969e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 396 401 CA_GB_1_Protein_52 CE2_GB_1_Protein_52 1 0.000000e+00 1.880942e-05 ; 0.403829 -1.880942e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 396 402 CA_GB_1_Protein_52 CZ_GB_1_Protein_52 1 0.000000e+00 1.380865e-05 ; 0.393562 -1.380865e-05 9.999865e-01 9.995278e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 396 403 @@ -12605,38 +17593,208 @@ CG2_GB_1_Protein_51 CG2_GB_1_Protein_53 1 0.000000e+00 1.269334e-05 ; 0.3908 CA_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 3.159848e-05 ; 0.421669 -3.159848e-05 5.437767e-01 4.978265e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 396 413 CA_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.409538e-04 ; 0.477628 -1.409538e-04 4.578263e-01 4.965502e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 396 414 CA_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.714587e-04 ; 0.485490 -1.714587e-04 1.839889e-01 2.257489e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 396 415 - CA_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 4.348146e-05 ; 0.433037 -4.348146e-05 4.575000e-07 1.083089e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 396 416 + CA_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 2.215606e-05 ; 0.409378 -2.215606e-05 4.575000e-07 1.083089e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 396 416 CA_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 4.569120e-05 ; 0.434830 -4.569120e-05 5.725767e-01 1.580061e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 396 417 + CA_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 8.463798e-06 ; 0.377831 -8.463798e-06 0.000000e+00 2.873944e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 396 418 + CA_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 3.170334e-06 ; 0.348144 -3.170334e-06 0.000000e+00 3.744770e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 396 419 + CA_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 8.866530e-06 ; 0.379297 -8.866530e-06 0.000000e+00 1.697782e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 396 420 + CA_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 3.105102e-05 ; 0.421056 -3.105102e-05 0.000000e+00 8.568882e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 396 421 + CA_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 3.262679e-05 ; 0.422796 -3.262679e-05 0.000000e+00 6.017537e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 396 422 + CA_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 7.180742e-06 ; 0.372690 -7.180742e-06 0.000000e+00 3.175542e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 396 423 + CA_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 1.954441e-05 ; 0.405121 -1.954441e-05 0.000000e+00 5.149630e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 396 424 + CA_GB_1_Protein_52 O_GB_1_Protein_55 1 0.000000e+00 4.299633e-06 ; 0.357097 -4.299633e-06 0.000000e+00 5.997850e-04 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 396 426 + CA_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 3.230167e-05 ; 0.422444 -3.230167e-05 0.000000e+00 5.149025e-04 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 396 430 + CA_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 3.526770e-06 ; 0.351249 -3.526770e-06 0.000000e+00 6.667250e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 396 432 CB_GB_1_Protein_52 CZ_GB_1_Protein_52 1 0.000000e+00 6.530116e-06 ; 0.369752 -6.530116e-06 1.000000e+00 1.000000e+00 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 397 403 CB_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 2.897175e-05 ; 0.418631 -2.897175e-05 9.999955e-01 9.999942e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 407 CB_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 6.059981e-05 ; 0.445184 -6.059981e-05 8.798872e-01 8.795912e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 408 - CB_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 1.773159e-05 ; 0.401848 -1.773159e-05 6.482500e-06 1.310693e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 410 + CB_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 2.255475e-06 ; 0.338405 -2.255475e-06 0.000000e+00 5.336658e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 397 409 + CB_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 1.135420e-05 ; 0.387195 -1.135420e-05 6.482500e-06 1.310693e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 410 CB_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 8.387124e-06 ; 0.377544 -8.387124e-06 9.216567e-01 6.788932e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 397 411 CB_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 1.500162e-05 ; 0.396289 -1.500162e-05 3.559826e-02 2.955649e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 397 412 CB_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 3.355550e-05 ; 0.423786 -3.355550e-05 1.566132e-02 1.273964e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 397 413 CB_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.593572e-04 ; 0.482537 -1.593572e-04 7.747897e-02 1.694959e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 414 CB_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.419327e-04 ; 0.477904 -1.419327e-04 1.834242e-01 1.389032e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 415 - CB_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 2.511439e-05 ; 0.413676 -2.511439e-05 2.879450e-04 7.581083e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 416 + CB_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 2.442038e-05 ; 0.412711 -2.442038e-05 2.879450e-04 7.581083e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 416 CB_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 5.470593e-05 ; 0.441404 -5.470593e-05 6.682768e-01 1.042942e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 417 + CB_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 4.813772e-06 ; 0.360474 -4.813772e-06 0.000000e+00 3.366665e-02 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 397 418 + CB_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 3.594823e-06 ; 0.351809 -3.594823e-06 0.000000e+00 4.643743e-02 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 397 419 + CB_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 4.611632e-06 ; 0.359188 -4.611632e-06 0.000000e+00 3.238837e-03 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 397 420 + CB_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.974844e-05 ; 0.405472 -1.974844e-05 0.000000e+00 1.418540e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 421 + CB_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 2.134546e-05 ; 0.408108 -2.134546e-05 0.000000e+00 8.223952e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 397 422 + CB_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 3.566562e-06 ; 0.351577 -3.566562e-06 0.000000e+00 3.980765e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 397 423 + CB_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 2.298181e-05 ; 0.410628 -2.298181e-05 0.000000e+00 6.659672e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 397 424 + CB_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 1.883981e-05 ; 0.403884 -1.883981e-05 0.000000e+00 2.489602e-03 0.004521 0.000458 1.543890e-05 0.575996 True md_ensemble 397 430 + CB_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 7.638704e-06 ; 0.374615 -7.638704e-06 0.000000e+00 2.230525e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 397 431 + CB_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 1.881591e-06 ; 0.333332 -1.881591e-06 0.000000e+00 1.486100e-03 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 397 432 + CB_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 1.729338e-06 ; 0.330996 -1.729338e-06 0.000000e+00 7.251550e-04 0.004521 0.000458 1.631652e-06 0.477625 True md_ensemble 397 433 CG_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.828751e-01 6.979058e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 398 405 CG_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 3.015590e-05 ; 0.420031 -3.015590e-05 6.136298e-01 8.087828e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 398 406 CG_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 1.698758e-04 ; 0.485115 -1.698758e-04 1.759546e-02 4.564410e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 407 + CG_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 1.080236e-05 ; 0.385591 -1.080236e-05 0.000000e+00 1.038841e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 408 + CG_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 6.562859e-07 ; 0.305322 -6.562859e-07 0.000000e+00 1.220313e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 398 409 + CG_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 3.575945e-06 ; 0.351654 -3.575945e-06 0.000000e+00 2.525510e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 398 410 + CG_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 2.274767e-06 ; 0.338645 -2.274767e-06 0.000000e+00 1.355178e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 398 411 + CG_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 1.020169e-06 ; 0.316754 -1.020169e-06 0.000000e+00 1.268654e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 398 412 + CG_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 6.897329e-07 ; 0.306589 -6.897329e-07 0.000000e+00 7.558390e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 398 413 + CG_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 7.899018e-06 ; 0.375662 -7.899018e-06 0.000000e+00 2.204592e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 414 + CG_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 9.252422e-06 ; 0.380646 -9.252422e-06 0.000000e+00 2.399166e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 415 + CG_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 3.742260e-06 ; 0.352989 -3.742260e-06 0.000000e+00 2.180289e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 398 416 CG_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 3.700354e-05 ; 0.427255 -3.700354e-05 9.131997e-03 3.195447e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 398 417 + CG_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 2.884503e-06 ; 0.345413 -2.884503e-06 0.000000e+00 1.066495e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 398 418 + CG_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 5.179104e-07 ; 0.299356 -5.179104e-07 0.000000e+00 5.787077e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 398 419 + CG_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.464334e-05 ; 0.395491 -1.464334e-05 0.000000e+00 1.168687e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 421 + CG_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 1.384940e-05 ; 0.393658 -1.384940e-05 0.000000e+00 7.320775e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 398 422 + CG_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.224946e-06 ; 0.321620 -1.224946e-06 0.000000e+00 8.001575e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 398 423 + CG_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 5.802796e-06 ; 0.366131 -5.802796e-06 0.000000e+00 2.638070e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 398 424 + CG_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 6.761160e-06 ; 0.370825 -6.761160e-06 0.000000e+00 7.686575e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 398 430 + CG_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 2.818596e-06 ; 0.344749 -2.818596e-06 0.000000e+00 8.775250e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 398 431 + CG_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.182167e-07 ; 0.307625 -7.182167e-07 0.000000e+00 8.017275e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 398 432 CD1_GB_1_Protein_52 C_GB_1_Protein_52 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.790969e-01 8.869496e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 399 404 CD1_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 7.041884e-06 ; 0.372084 -7.041884e-06 4.999025e-04 2.749027e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 399 405 +CD1_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 5.209628e-06 ; 0.362856 -5.209628e-06 0.000000e+00 3.542637e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 399 406 +CD1_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 1.725441e-05 ; 0.400936 -1.725441e-05 0.000000e+00 2.782241e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 407 +CD1_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 1.260413e-05 ; 0.390579 -1.260413e-05 0.000000e+00 9.681644e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 408 +CD1_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 1.154015e-06 ; 0.320025 -1.154015e-06 0.000000e+00 2.480673e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 399 409 +CD1_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 6.805302e-06 ; 0.371026 -6.805302e-06 0.000000e+00 3.189721e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 399 410 +CD1_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 2.764354e-06 ; 0.344191 -2.764354e-06 0.000000e+00 1.189868e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 399 411 +CD1_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 2.261339e-06 ; 0.338478 -2.261339e-06 0.000000e+00 1.296159e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 399 412 +CD1_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 1.036626e-06 ; 0.317177 -1.036626e-06 0.000000e+00 1.643614e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 399 413 +CD1_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.088075e-05 ; 0.385823 -1.088075e-05 0.000000e+00 5.365800e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 414 +CD1_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.387029e-05 ; 0.393708 -1.387029e-05 0.000000e+00 3.749803e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 415 +CD1_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 8.257665e-06 ; 0.377055 -8.257665e-06 0.000000e+00 2.799674e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 399 416 +CD1_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 1.213711e-05 ; 0.389352 -1.213711e-05 0.000000e+00 3.384038e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 399 417 +CD1_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 3.091440e-06 ; 0.347414 -3.091440e-06 0.000000e+00 1.967435e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 399 418 +CD1_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 9.474399e-07 ; 0.314808 -9.474399e-07 0.000000e+00 5.547912e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 399 419 +CD1_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.428075e-05 ; 0.394666 -1.428075e-05 0.000000e+00 9.438975e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 421 +CD1_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 1.569015e-05 ; 0.397773 -1.569015e-05 0.000000e+00 2.165410e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 399 422 +CD1_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.334978e-06 ; 0.323934 -1.334978e-06 0.000000e+00 1.678610e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 399 423 +CD1_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 5.915738e-06 ; 0.366720 -5.915738e-06 0.000000e+00 3.170237e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 399 424 +CD1_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 7.375760e-06 ; 0.373523 -7.375760e-06 0.000000e+00 1.620962e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 399 430 +CD1_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 3.130712e-06 ; 0.347779 -3.130712e-06 0.000000e+00 2.209887e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 399 431 +CD1_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.641541e-07 ; 0.309218 -7.641541e-07 0.000000e+00 1.358935e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 399 432 +CD1_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 7.788442e-07 ; 0.309709 -7.788442e-07 0.000000e+00 1.608735e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 399 433 CD2_GB_1_Protein_52 C_GB_1_Protein_52 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.908602e-01 8.918223e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 400 404 -CD2_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 4.629867e-06 ; 0.359306 -4.629867e-06 7.000000e-07 2.668554e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 400 405 +CD2_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 3.932705e-06 ; 0.354452 -3.932705e-06 7.000000e-07 2.668554e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 400 405 CD2_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.105566e-02 3.537296e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 400 406 CD2_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 1.714141e-05 ; 0.400716 -1.714141e-05 6.819025e-04 2.778509e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 407 +CD2_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 1.360781e-05 ; 0.393081 -1.360781e-05 0.000000e+00 9.816803e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 408 +CD2_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 2.468785e-06 ; 0.340963 -2.468785e-06 0.000000e+00 2.392411e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 400 409 +CD2_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 6.792489e-06 ; 0.370967 -6.792489e-06 0.000000e+00 2.725287e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 400 410 +CD2_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 2.873020e-06 ; 0.345299 -2.873020e-06 0.000000e+00 1.131841e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 400 411 +CD2_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 3.004264e-06 ; 0.346586 -3.004264e-06 0.000000e+00 1.210749e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 400 412 +CD2_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 9.574347e-07 ; 0.315084 -9.574347e-07 0.000000e+00 1.586694e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 400 413 +CD2_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.135524e-05 ; 0.387198 -1.135524e-05 0.000000e+00 4.885732e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 414 +CD2_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.372807e-05 ; 0.393370 -1.372807e-05 0.000000e+00 3.688330e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 415 +CD2_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 7.844120e-06 ; 0.375444 -7.844120e-06 0.000000e+00 2.746806e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 400 416 CD2_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 7.306851e-05 ; 0.452179 -7.306851e-05 7.702285e-03 3.228337e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 400 417 +CD2_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 3.323090e-06 ; 0.349512 -3.323090e-06 0.000000e+00 3.904820e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 400 418 +CD2_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 1.493048e-06 ; 0.326969 -1.493048e-06 0.000000e+00 6.261947e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 400 419 +CD2_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 1.529068e-06 ; 0.327619 -1.529068e-06 0.000000e+00 5.091175e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 400 420 +CD2_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.666974e-05 ; 0.399786 -1.666974e-05 0.000000e+00 3.856397e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 421 +CD2_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 1.630861e-05 ; 0.399057 -1.630861e-05 0.000000e+00 3.117320e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 400 422 +CD2_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.351422e-06 ; 0.324264 -1.351422e-06 0.000000e+00 1.875160e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 400 423 +CD2_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 4.617996e-06 ; 0.359229 -4.617996e-06 0.000000e+00 4.814022e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 400 424 +CD2_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 7.177734e-06 ; 0.372677 -7.177734e-06 0.000000e+00 1.274577e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 400 430 +CD2_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 3.058828e-06 ; 0.347107 -3.058828e-06 0.000000e+00 1.786442e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 400 431 +CD2_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.555531e-07 ; 0.308927 -7.555531e-07 0.000000e+00 1.231092e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 400 432 +CD2_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 7.653787e-07 ; 0.309259 -7.653787e-07 0.000000e+00 1.378187e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 400 433 +CE1_GB_1_Protein_52 C_GB_1_Protein_52 1 0.000000e+00 2.478259e-06 ; 0.341072 -2.478259e-06 0.000000e+00 2.161211e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 401 404 +CE1_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 7.603917e-07 ; 0.309091 -7.603917e-07 0.000000e+00 6.924079e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 401 405 +CE1_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 1.290435e-06 ; 0.323019 -1.290435e-06 0.000000e+00 8.105408e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 401 406 +CE1_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 1.135961e-05 ; 0.387210 -1.135961e-05 0.000000e+00 1.069309e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 407 +CE1_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 1.001786e-05 ; 0.383176 -1.001786e-05 0.000000e+00 3.733820e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 408 +CE1_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 1.108333e-06 ; 0.318950 -1.108333e-06 0.000000e+00 1.660825e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 401 409 +CE1_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 7.017825e-06 ; 0.371978 -7.017825e-06 0.000000e+00 1.821264e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 401 410 +CE1_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 2.263746e-06 ; 0.338508 -2.263746e-06 0.000000e+00 5.451347e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 401 411 +CE1_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 2.104309e-06 ; 0.336454 -2.104309e-06 0.000000e+00 9.348080e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 401 412 +CE1_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 7.731428e-07 ; 0.309520 -7.731428e-07 0.000000e+00 6.036985e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 401 413 +CE1_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.195145e-05 ; 0.388853 -1.195145e-05 0.000000e+00 3.980585e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 414 +CE1_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.445662e-05 ; 0.395068 -1.445662e-05 0.000000e+00 2.884930e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 415 +CE1_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 9.004530e-06 ; 0.379786 -9.004530e-06 0.000000e+00 2.155638e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 401 416 +CE1_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 5.893213e-06 ; 0.366603 -5.893213e-06 0.000000e+00 2.247291e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 401 417 +CE1_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 3.124048e-06 ; 0.347717 -3.124048e-06 0.000000e+00 2.166735e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 401 418 +CE1_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 1.057775e-06 ; 0.317711 -1.057775e-06 0.000000e+00 3.914560e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 401 419 +CE1_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.643029e-05 ; 0.399304 -1.643029e-05 0.000000e+00 3.348995e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 421 +CE1_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 7.331241e-06 ; 0.373334 -7.331241e-06 0.000000e+00 7.907272e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 422 +CE1_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.480084e-06 ; 0.326731 -1.480084e-06 0.000000e+00 4.459545e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 401 423 +CE1_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 5.053545e-06 ; 0.361937 -5.053545e-06 0.000000e+00 1.021727e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 401 424 +CE1_GB_1_Protein_52 CA_GB_1_Protein_56 1 0.000000e+00 1.367699e-05 ; 0.393247 -1.367699e-05 0.000000e+00 6.613700e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 401 428 +CE1_GB_1_Protein_52 CB_GB_1_Protein_56 1 0.000000e+00 6.793267e-06 ; 0.370971 -6.793267e-06 0.000000e+00 7.992100e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 401 429 +CE1_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 7.523167e-06 ; 0.374139 -7.523167e-06 0.000000e+00 1.938615e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 401 430 +CE1_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 3.158403e-06 ; 0.348034 -3.158403e-06 0.000000e+00 2.398590e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 401 431 +CE1_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.615054e-07 ; 0.309129 -7.615054e-07 0.000000e+00 1.318212e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 401 432 +CE1_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 8.040588e-07 ; 0.310533 -8.040588e-07 0.000000e+00 2.149192e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 401 433 +CE1_GB_1_Protein_52 O2_GB_1_Protein_56 1 0.000000e+00 6.919340e-07 ; 0.306671 -6.919340e-07 0.000000e+00 5.928000e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 401 436 +CE2_GB_1_Protein_52 C_GB_1_Protein_52 1 0.000000e+00 2.451072e-06 ; 0.340758 -2.451072e-06 0.000000e+00 2.116708e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 402 404 +CE2_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 7.343412e-07 ; 0.308194 -7.343412e-07 0.000000e+00 6.797749e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 402 405 +CE2_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 1.356427e-06 ; 0.324364 -1.356427e-06 0.000000e+00 8.260920e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 402 406 +CE2_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 1.159554e-05 ; 0.387874 -1.159554e-05 0.000000e+00 1.046451e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 407 +CE2_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 1.558358e-05 ; 0.397547 -1.558358e-05 0.000000e+00 3.870572e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 408 +CE2_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 1.378437e-06 ; 0.324800 -1.378437e-06 0.000000e+00 1.673959e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 402 409 +CE2_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 6.405053e-06 ; 0.369156 -6.405053e-06 0.000000e+00 1.507216e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 402 410 +CE2_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 2.097747e-06 ; 0.336367 -2.097747e-06 0.000000e+00 5.320080e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 402 411 +CE2_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 2.021214e-06 ; 0.335326 -2.021214e-06 0.000000e+00 8.869894e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 402 412 +CE2_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 6.308019e-07 ; 0.304316 -6.308019e-07 0.000000e+00 5.534432e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 402 413 +CE2_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 1.144122e-05 ; 0.387441 -1.144122e-05 0.000000e+00 3.860872e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 414 +CE2_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 1.285216e-05 ; 0.391214 -1.285216e-05 0.000000e+00 2.643616e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 415 +CE2_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 6.054268e-06 ; 0.367428 -6.054268e-06 0.000000e+00 2.135104e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 402 416 +CE2_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 6.504205e-06 ; 0.369629 -6.504205e-06 0.000000e+00 2.001251e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 402 417 +CE2_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 3.285998e-06 ; 0.349185 -3.285998e-06 0.000000e+00 3.498907e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 402 418 +CE2_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 1.060177e-06 ; 0.317771 -1.060177e-06 0.000000e+00 4.002997e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 402 419 +CE2_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 1.716992e-06 ; 0.330799 -1.716992e-06 0.000000e+00 1.327212e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 402 420 +CE2_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 6.752691e-06 ; 0.370786 -6.752691e-06 0.000000e+00 4.836707e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 421 +CE2_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 8.992883e-06 ; 0.379745 -8.992883e-06 0.000000e+00 9.653280e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 422 +CE2_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.463511e-06 ; 0.326425 -1.463511e-06 0.000000e+00 3.988662e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 402 423 +CE2_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 6.718944e-06 ; 0.370631 -6.718944e-06 0.000000e+00 1.245405e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 402 424 +CE2_GB_1_Protein_52 CA_GB_1_Protein_56 1 0.000000e+00 1.410131e-05 ; 0.394250 -1.410131e-05 0.000000e+00 8.492075e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 402 428 +CE2_GB_1_Protein_52 CB_GB_1_Protein_56 1 0.000000e+00 6.547578e-06 ; 0.369834 -6.547578e-06 0.000000e+00 5.930950e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 402 429 +CE2_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 7.484060e-06 ; 0.373977 -7.484060e-06 0.000000e+00 1.848727e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 402 430 +CE2_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 3.075369e-06 ; 0.347263 -3.075369e-06 0.000000e+00 1.876057e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 402 431 +CE2_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.534613e-07 ; 0.308855 -7.534613e-07 0.000000e+00 1.201862e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 402 432 +CE2_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 7.425194e-07 ; 0.308479 -7.425194e-07 0.000000e+00 1.059907e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 402 433 +CE2_GB_1_Protein_52 C_GB_1_Protein_56 1 0.000000e+00 2.606893e-06 ; 0.342513 -2.606893e-06 0.000000e+00 4.690225e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 402 434 + CZ_GB_1_Protein_52 C_GB_1_Protein_52 1 0.000000e+00 1.556198e-06 ; 0.328099 -1.556198e-06 0.000000e+00 2.618931e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 403 404 + CZ_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 4.703514e-07 ; 0.296963 -4.703514e-07 0.000000e+00 1.478385e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 403 405 + CZ_GB_1_Protein_52 N_GB_1_Protein_53 1 0.000000e+00 7.940260e-07 ; 0.310208 -7.940260e-07 0.000000e+00 1.213586e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 403 406 + CZ_GB_1_Protein_52 CA_GB_1_Protein_53 1 0.000000e+00 8.732942e-06 ; 0.378818 -8.732942e-06 0.000000e+00 3.401595e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 407 + CZ_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 8.590773e-06 ; 0.378300 -8.590773e-06 0.000000e+00 1.635424e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 408 + CZ_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 8.597143e-07 ; 0.312269 -8.597143e-07 0.000000e+00 8.587723e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 403 409 + CZ_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 4.746997e-06 ; 0.360055 -4.746997e-06 0.000000e+00 8.370140e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 403 410 + CZ_GB_1_Protein_52 C_GB_1_Protein_53 1 0.000000e+00 1.846279e-06 ; 0.332806 -1.846279e-06 0.000000e+00 2.161949e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 403 411 + CZ_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 2.132744e-06 ; 0.336831 -2.132744e-06 0.000000e+00 6.411572e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 403 412 + CZ_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 1.676664e-06 ; 0.330144 -1.676664e-06 0.000000e+00 1.080542e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 403 413 + CZ_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 9.079493e-06 ; 0.380048 -9.079493e-06 0.000000e+00 2.403954e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 414 + CZ_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 9.190266e-06 ; 0.380432 -9.190266e-06 0.000000e+00 1.419732e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 415 + CZ_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 3.879663e-06 ; 0.354051 -3.879663e-06 0.000000e+00 1.361887e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 403 416 + CZ_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 3.913657e-06 ; 0.354309 -3.913657e-06 0.000000e+00 1.312918e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 403 417 + CZ_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 3.038159e-06 ; 0.346911 -3.038159e-06 0.000000e+00 1.680457e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 403 418 + CZ_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 1.050080e-06 ; 0.317518 -1.050080e-06 0.000000e+00 3.644237e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 403 419 + CZ_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 1.633022e-05 ; 0.399101 -1.633022e-05 0.000000e+00 3.157262e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 421 + CZ_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 8.924580e-06 ; 0.379503 -8.924580e-06 0.000000e+00 1.139857e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 422 + CZ_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.568294e-06 ; 0.328311 -1.568294e-06 0.000000e+00 5.993692e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 403 423 + CZ_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 6.754316e-06 ; 0.370793 -6.754316e-06 0.000000e+00 1.455946e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 403 424 + CZ_GB_1_Protein_52 CA_GB_1_Protein_56 1 0.000000e+00 1.340204e-05 ; 0.392582 -1.340204e-05 0.000000e+00 5.624650e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 403 428 + CZ_GB_1_Protein_52 CB_GB_1_Protein_56 1 0.000000e+00 6.837842e-06 ; 0.371173 -6.837842e-06 0.000000e+00 8.436500e-04 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 403 429 + CZ_GB_1_Protein_52 CG_GB_1_Protein_56 1 0.000000e+00 7.392322e-06 ; 0.373593 -7.392322e-06 0.000000e+00 1.653885e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 403 430 + CZ_GB_1_Protein_52 CD_GB_1_Protein_56 1 0.000000e+00 3.100987e-06 ; 0.347503 -3.100987e-06 0.000000e+00 2.023808e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 403 431 + CZ_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 7.334343e-07 ; 0.308163 -7.334343e-07 0.000000e+00 9.548700e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 403 432 + CZ_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 7.601128e-07 ; 0.309082 -7.601128e-07 0.000000e+00 1.297292e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 403 433 C_GB_1_Protein_52 OG1_GB_1_Protein_53 1 0.000000e+00 1.098014e-06 ; 0.318701 -1.098014e-06 9.840254e-01 8.427193e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 404 409 C_GB_1_Protein_52 CG2_GB_1_Protein_53 1 0.000000e+00 3.129108e-05 ; 0.421326 -3.129108e-05 9.994586e-01 9.880231e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 404 410 C_GB_1_Protein_52 O_GB_1_Protein_53 1 0.000000e+00 6.640069e-06 ; 0.370266 -6.640069e-06 9.993705e-01 9.410672e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 404 412 C_GB_1_Protein_52 N_GB_1_Protein_54 1 0.000000e+00 1.119318e-05 ; 0.386734 -1.119318e-05 9.997219e-01 9.905558e-01 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 404 413 C_GB_1_Protein_52 CA_GB_1_Protein_54 1 0.000000e+00 3.053899e-05 ; 0.420473 -3.053899e-05 8.847550e-01 9.235046e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 404 414 C_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 2.661101e-05 ; 0.415676 -2.661101e-05 3.458312e-01 4.041372e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 404 415 - C_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 5.785538e-06 ; 0.366040 -5.785538e-06 9.097750e-05 1.734564e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 404 416 + C_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 4.792675e-06 ; 0.360342 -4.792675e-06 9.097750e-05 1.734564e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 404 416 C_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 7.402509e-06 ; 0.373636 -7.402509e-06 5.815971e-01 2.225422e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 404 417 + C_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 1.860025e-06 ; 0.333012 -1.860025e-06 0.000000e+00 4.719823e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 404 418 + C_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 6.142306e-07 ; 0.303641 -6.142306e-07 0.000000e+00 3.751469e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 404 419 + C_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 6.095674e-07 ; 0.303449 -6.095674e-07 0.000000e+00 4.818740e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 404 420 + C_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 5.584588e-06 ; 0.364963 -5.584588e-06 0.000000e+00 5.458520e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 404 421 + C_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 6.191817e-06 ; 0.368116 -6.191817e-06 0.000000e+00 5.304855e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 404 422 + C_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.405793e-06 ; 0.325332 -1.405793e-06 0.000000e+00 2.704202e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 404 423 + C_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 3.085269e-06 ; 0.347356 -3.085269e-06 0.000000e+00 5.030237e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 404 424 O_GB_1_Protein_52 O_GB_1_Protein_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 405 405 O_GB_1_Protein_52 CB_GB_1_Protein_53 1 0.000000e+00 2.762121e-06 ; 0.344168 -2.762121e-06 9.999919e-01 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 405 408 O_GB_1_Protein_52 OG1_GB_1_Protein_53 1 1.667789e-04 9.223290e-08 ; 0.286500 7.539394e-02 7.794074e-01 6.612530e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 405 409 @@ -12648,16 +17806,27 @@ CD2_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 7.306851e-05 ; 0.4521 O_GB_1_Protein_52 CB_GB_1_Protein_54 1 0.000000e+00 2.110140e-05 ; 0.407717 -2.110140e-05 1.623657e-01 4.124128e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 405 415 O_GB_1_Protein_52 CG1_GB_1_Protein_54 1 0.000000e+00 3.409107e-06 ; 0.350257 -3.409107e-06 8.889225e-04 2.271295e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 405 416 O_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 1.045739e-05 ; 0.384549 -1.045739e-05 3.046345e-01 2.770698e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 405 417 - O_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 405 419 - O_GB_1_Protein_52 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 405 426 - O_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 405 432 - O_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 405 433 + O_GB_1_Protein_52 C_GB_1_Protein_54 1 0.000000e+00 5.843912e-07 ; 0.302384 -5.843912e-07 0.000000e+00 2.980460e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 405 418 + O_GB_1_Protein_52 O_GB_1_Protein_54 1 0.000000e+00 7.654877e-06 ; 0.374681 -7.654877e-06 0.000000e+00 9.586793e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 405 419 + O_GB_1_Protein_52 N_GB_1_Protein_55 1 0.000000e+00 2.850819e-07 ; 0.284827 -2.850819e-07 0.000000e+00 6.889657e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 405 420 + O_GB_1_Protein_52 CA_GB_1_Protein_55 1 0.000000e+00 2.611057e-06 ; 0.342558 -2.611057e-06 0.000000e+00 1.029221e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 405 421 + O_GB_1_Protein_52 CB_GB_1_Protein_55 1 0.000000e+00 3.897158e-06 ; 0.354184 -3.897158e-06 0.000000e+00 8.854792e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 405 422 + O_GB_1_Protein_52 OG1_GB_1_Protein_55 1 0.000000e+00 1.338235e-06 ; 0.324000 -1.338235e-06 0.000000e+00 4.948165e-03 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 405 423 + O_GB_1_Protein_52 CG2_GB_1_Protein_55 1 0.000000e+00 4.608424e-06 ; 0.359167 -4.608424e-06 0.000000e+00 9.634943e-03 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 405 424 + O_GB_1_Protein_52 O_GB_1_Protein_55 1 0.000000e+00 3.460836e-06 ; 0.350697 -3.460836e-06 0.000000e+00 1.491020e-03 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 405 426 + O_GB_1_Protein_52 OE1_GB_1_Protein_56 1 0.000000e+00 2.798977e-06 ; 0.344548 -2.798977e-06 0.000000e+00 1.479110e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 405 432 + O_GB_1_Protein_52 OE2_GB_1_Protein_56 1 0.000000e+00 2.450658e-06 ; 0.340753 -2.450658e-06 0.000000e+00 4.909200e-04 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 405 433 O_GB_1_Protein_52 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 405 435 O_GB_1_Protein_52 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 405 436 N_GB_1_Protein_53 CA_GB_1_Protein_54 1 0.000000e+00 9.798842e-06 ; 0.382470 -9.798842e-06 9.999925e-01 9.998121e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 406 414 N_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 1.473539e-05 ; 0.395698 -1.473539e-05 5.120941e-01 2.741342e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 406 415 - N_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 3.268732e-06 ; 0.349032 -3.268732e-06 1.610000e-05 6.423777e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 406 416 + N_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 2.074747e-06 ; 0.336058 -2.074747e-06 1.610000e-05 6.423777e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 406 416 N_GB_1_Protein_53 CG2_GB_1_Protein_54 1 0.000000e+00 3.968613e-06 ; 0.354721 -3.968613e-06 5.425820e-01 1.267385e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 406 417 + N_GB_1_Protein_53 C_GB_1_Protein_54 1 0.000000e+00 9.130945e-07 ; 0.313841 -9.130945e-07 0.000000e+00 2.635946e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 406 418 + N_GB_1_Protein_53 O_GB_1_Protein_54 1 0.000000e+00 2.380723e-07 ; 0.280582 -2.380723e-07 0.000000e+00 1.017495e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 406 419 + N_GB_1_Protein_53 N_GB_1_Protein_55 1 0.000000e+00 9.693060e-07 ; 0.315407 -9.693060e-07 0.000000e+00 1.045155e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 406 420 + N_GB_1_Protein_53 CA_GB_1_Protein_55 1 0.000000e+00 8.001480e-06 ; 0.376066 -8.001480e-06 0.000000e+00 7.055325e-04 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 406 421 + N_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 2.797319e-06 ; 0.344531 -2.797319e-06 0.000000e+00 5.329925e-04 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 406 424 CA_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 5.728848e-05 ; 0.443104 -5.728848e-05 9.999893e-01 9.999885e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 407 415 CA_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 5.975745e-05 ; 0.444665 -5.975745e-05 3.054607e-01 5.795804e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 407 416 CA_GB_1_Protein_53 CG2_GB_1_Protein_54 1 0.000000e+00 1.315264e-05 ; 0.391968 -1.315264e-05 7.723309e-01 8.329697e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 407 417 @@ -12668,6 +17837,18 @@ CD2_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 7.306851e-05 ; 0.4521 CA_GB_1_Protein_53 CB_GB_1_Protein_55 1 0.000000e+00 1.148892e-04 ; 0.469559 -1.148892e-04 4.885706e-01 1.851292e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 407 422 CA_GB_1_Protein_53 OG1_GB_1_Protein_55 1 0.000000e+00 1.575886e-05 ; 0.397918 -1.575886e-05 1.856551e-01 4.386828e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 407 423 CA_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.078996e-04 ; 0.467109 -1.078996e-04 1.833816e-02 1.064549e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 407 424 + CA_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 6.660600e-06 ; 0.370362 -6.660600e-06 0.000000e+00 1.232462e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 407 425 + CA_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 2.849847e-06 ; 0.345066 -2.849847e-06 0.000000e+00 2.272055e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 407 426 + CA_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 9.040849e-06 ; 0.379913 -9.040849e-06 0.000000e+00 2.026432e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 407 427 + CA_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 2.886364e-05 ; 0.418500 -2.886364e-05 0.000000e+00 6.480510e-03 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 407 428 + CA_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 4.055260e-05 ; 0.430528 -4.055260e-05 0.000000e+00 3.782950e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 407 429 + CA_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 4.026991e-05 ; 0.430277 -4.026991e-05 0.000000e+00 3.533107e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 407 430 + CA_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 1.415600e-05 ; 0.394377 -1.415600e-05 0.000000e+00 8.770150e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 407 431 + CA_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 3.466747e-06 ; 0.350747 -3.466747e-06 0.000000e+00 5.812050e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 407 432 + CA_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 3.692758e-06 ; 0.352598 -3.692758e-06 0.000000e+00 9.745725e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 407 433 + CA_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 1.372738e-05 ; 0.393368 -1.372738e-05 0.000000e+00 6.812975e-04 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 407 434 + CA_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 3.905419e-06 ; 0.354247 -3.905419e-06 0.000000e+00 1.585035e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 407 435 + CA_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 3.560331e-06 ; 0.351526 -3.560331e-06 0.000000e+00 7.199150e-04 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 407 436 CB_GB_1_Protein_53 CA_GB_1_Protein_54 1 0.000000e+00 5.355592e-05 ; 0.440623 -5.355592e-05 1.000000e+00 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 408 414 CB_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 8.578971e-05 ; 0.458268 -8.578971e-05 1.000000e+00 9.985595e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 408 415 CB_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 2.520417e-04 ; 0.501329 -2.520417e-04 5.519935e-03 1.669180e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 408 416 @@ -12679,22 +17860,49 @@ CD2_GB_1_Protein_52 CG2_GB_1_Protein_54 1 0.000000e+00 7.306851e-05 ; 0.4521 CB_GB_1_Protein_53 CB_GB_1_Protein_55 1 0.000000e+00 1.730946e-04 ; 0.485874 -1.730946e-04 8.577787e-01 1.844313e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 408 422 CB_GB_1_Protein_53 OG1_GB_1_Protein_55 1 1.656889e-03 9.289380e-06 ; 0.421485 7.388229e-02 7.609921e-01 6.783673e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 408 423 CB_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 8.059470e-05 ; 0.455889 -8.059470e-05 3.714817e-02 1.219347e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 408 424 + CB_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 9.421977e-06 ; 0.381222 -9.421977e-06 0.000000e+00 3.396398e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 408 425 + CB_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 9.206051e-06 ; 0.380487 -9.206051e-06 0.000000e+00 4.427575e-02 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 408 426 + CB_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 3.518483e-06 ; 0.351180 -3.518483e-06 0.000000e+00 5.746672e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 408 427 + CB_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 4.224021e-05 ; 0.431993 -4.224021e-05 0.000000e+00 1.589276e-02 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 408 428 + CB_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 2.288374e-05 ; 0.410482 -2.288374e-05 0.000000e+00 7.920967e-03 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 408 429 + CB_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 2.356739e-05 ; 0.411490 -2.356739e-05 0.000000e+00 1.046562e-02 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 408 430 + CB_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 8.154746e-06 ; 0.376661 -8.154746e-06 0.000000e+00 5.029077e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 408 431 + CB_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 4.190679e-06 ; 0.356334 -4.190679e-06 0.000000e+00 3.043492e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 408 432 + CB_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 4.208265e-06 ; 0.356458 -4.208265e-06 0.000000e+00 3.168395e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 408 433 + CB_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 1.630424e-05 ; 0.399048 -1.630424e-05 0.000000e+00 3.109295e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 408 434 + CB_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 4.033436e-06 ; 0.355200 -4.033436e-06 0.000000e+00 2.124177e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 408 435 + CB_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 3.961422e-06 ; 0.354667 -3.961422e-06 0.000000e+00 1.801622e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 408 436 OG1_GB_1_Protein_53 O_GB_1_Protein_53 1 0.000000e+00 3.123783e-06 ; 0.347715 -3.123783e-06 3.485916e-01 7.598068e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 409 412 OG1_GB_1_Protein_53 N_GB_1_Protein_54 1 0.000000e+00 1.756790e-06 ; 0.331431 -1.756790e-06 8.657335e-02 6.690610e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 409 413 OG1_GB_1_Protein_53 CA_GB_1_Protein_54 1 0.000000e+00 1.184430e-05 ; 0.388561 -1.184430e-05 2.571253e-02 4.800908e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 414 -OG1_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 5.617948e-06 ; 0.365145 -5.617948e-06 1.843275e-04 8.841238e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 415 +OG1_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 4.939678e-06 ; 0.361250 -4.939678e-06 1.843275e-04 8.841238e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 415 +OG1_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 1.948420e-06 ; 0.334303 -1.948420e-06 0.000000e+00 2.311848e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 409 416 +OG1_GB_1_Protein_53 CG2_GB_1_Protein_54 1 0.000000e+00 2.547275e-06 ; 0.341853 -2.547275e-06 0.000000e+00 4.906424e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 409 417 OG1_GB_1_Protein_53 C_GB_1_Protein_54 1 0.000000e+00 5.665260e-06 ; 0.365400 -5.665260e-06 7.551885e-03 1.083103e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 409 418 OG1_GB_1_Protein_53 O_GB_1_Protein_54 1 0.000000e+00 8.971845e-07 ; 0.313382 -8.971845e-07 1.483055e-03 9.053391e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 409 419 -OG1_GB_1_Protein_53 N_GB_1_Protein_55 1 0.000000e+00 6.453795e-07 ; 0.304896 -6.453795e-07 2.548525e-04 2.251742e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 409 420 +OG1_GB_1_Protein_53 N_GB_1_Protein_55 1 0.000000e+00 5.949285e-07 ; 0.302835 -5.949285e-07 2.548525e-04 2.251742e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 409 420 OG1_GB_1_Protein_53 CA_GB_1_Protein_55 1 0.000000e+00 4.290442e-06 ; 0.357033 -4.290442e-06 6.705800e-04 4.014054e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 421 OG1_GB_1_Protein_53 CB_GB_1_Protein_55 1 0.000000e+00 3.899295e-06 ; 0.354200 -3.899295e-06 2.913328e-03 3.550037e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 422 OG1_GB_1_Protein_53 OG1_GB_1_Protein_55 1 0.000000e+00 2.134067e-06 ; 0.336848 -2.134067e-06 5.802430e-03 1.992867e-02 0.004521 0.000458 5.018430e-07 0.432928 True md_ensemble 409 423 -OG1_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 4.347714e-06 ; 0.357428 -4.347714e-06 1.701225e-04 3.611250e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 409 424 +OG1_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 4.080450e-06 ; 0.355543 -4.080450e-06 1.701225e-04 3.611250e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 409 424 +OG1_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 6.410055e-07 ; 0.304723 -6.410055e-07 0.000000e+00 7.924237e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 409 425 +OG1_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 1.410191e-06 ; 0.325417 -1.410191e-06 0.000000e+00 1.549403e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 409 426 +OG1_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 7.153889e-07 ; 0.307524 -7.153889e-07 0.000000e+00 8.426450e-04 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 409 427 +OG1_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 7.291107e-06 ; 0.373164 -7.291107e-06 0.000000e+00 3.681932e-03 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 409 428 +OG1_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 3.429228e-06 ; 0.350429 -3.429228e-06 0.000000e+00 2.723962e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 409 429 +OG1_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 3.515501e-06 ; 0.351155 -3.515501e-06 0.000000e+00 3.457062e-03 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 409 430 +OG1_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 1.381927e-06 ; 0.324868 -1.381927e-06 0.000000e+00 2.302742e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 409 431 +OG1_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 3.420126e-07 ; 0.289181 -3.420126e-07 0.000000e+00 1.598000e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 409 432 +OG1_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 3.530097e-07 ; 0.289945 -3.530097e-07 0.000000e+00 2.130185e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 409 433 +OG1_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 1.162143e-06 ; 0.320213 -1.162143e-06 0.000000e+00 5.242250e-04 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 409 434 +OG1_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 3.112972e-07 ; 0.286922 -3.112972e-07 0.000000e+00 7.159625e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 409 435 +OG1_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 3.223204e-07 ; 0.287756 -3.223204e-07 0.000000e+00 9.550525e-04 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 409 436 CG2_GB_1_Protein_53 O_GB_1_Protein_53 1 0.000000e+00 3.524282e-06 ; 0.351228 -3.524282e-06 9.999628e-01 9.024061e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 410 412 CG2_GB_1_Protein_53 N_GB_1_Protein_54 1 0.000000e+00 1.775037e-06 ; 0.331717 -1.775037e-06 9.999880e-01 9.673735e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 410 413 CG2_GB_1_Protein_53 CA_GB_1_Protein_54 1 0.000000e+00 9.580193e-06 ; 0.381752 -9.580193e-06 9.976862e-01 6.432410e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 410 414 CG2_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 5.996475e-05 ; 0.444793 -5.996475e-05 7.754655e-01 2.155929e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 410 415 -CG2_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 9.271096e-06 ; 0.380710 -9.271096e-06 3.783850e-04 2.432217e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 410 416 +CG2_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 9.058586e-06 ; 0.379975 -9.058586e-06 3.783850e-04 2.432217e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 410 416 +CG2_GB_1_Protein_53 CG2_GB_1_Protein_54 1 0.000000e+00 1.345782e-05 ; 0.392718 -1.345782e-05 0.000000e+00 6.762814e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 410 417 CG2_GB_1_Protein_53 C_GB_1_Protein_54 1 0.000000e+00 3.207708e-06 ; 0.348484 -3.207708e-06 9.699985e-01 2.681398e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 410 418 CG2_GB_1_Protein_53 O_GB_1_Protein_54 1 0.000000e+00 1.068037e-05 ; 0.385226 -1.068037e-05 6.130402e-01 1.927033e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 410 419 CG2_GB_1_Protein_53 N_GB_1_Protein_55 1 0.000000e+00 1.216050e-05 ; 0.389415 -1.216050e-05 6.361122e-01 6.619829e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 410 420 @@ -12702,6 +17910,18 @@ CG2_GB_1_Protein_53 CA_GB_1_Protein_55 1 0.000000e+00 3.033832e-05 ; 0.4202 CG2_GB_1_Protein_53 CB_GB_1_Protein_55 1 1.920065e-03 1.227177e-05 ; 0.430790 7.510426e-02 9.600495e-01 8.222678e-02 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 410 422 CG2_GB_1_Protein_53 OG1_GB_1_Protein_55 1 3.367248e-04 2.927128e-07 ; 0.308931 9.683863e-02 9.017088e-01 3.792508e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 410 423 CG2_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.534871e-05 ; 0.397045 -1.534871e-05 7.278848e-02 5.847899e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 410 424 +CG2_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 3.363194e-06 ; 0.349861 -3.363194e-06 0.000000e+00 1.395540e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 410 425 +CG2_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 3.979476e-06 ; 0.354802 -3.979476e-06 0.000000e+00 1.945991e-02 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 410 426 +CG2_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 3.198481e-06 ; 0.348400 -3.198481e-06 0.000000e+00 1.641095e-03 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 410 427 +CG2_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 2.307093e-05 ; 0.410761 -2.307093e-05 0.000000e+00 6.404142e-03 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 410 428 +CG2_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 2.370254e-05 ; 0.411686 -2.370254e-05 0.000000e+00 5.326037e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 410 429 +CG2_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 8.529751e-06 ; 0.378075 -8.529751e-06 0.000000e+00 7.557315e-03 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 410 430 +CG2_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 4.408650e-06 ; 0.357843 -4.408650e-06 0.000000e+00 4.585740e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 410 431 +CG2_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 1.487279e-06 ; 0.326863 -1.487279e-06 0.000000e+00 2.515330e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 410 432 +CG2_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 1.503803e-06 ; 0.327164 -1.503803e-06 0.000000e+00 2.792045e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 410 433 +CG2_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 5.568018e-06 ; 0.364873 -5.568018e-06 0.000000e+00 1.800490e-03 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 410 434 +CG2_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 1.379759e-06 ; 0.324826 -1.379759e-06 0.000000e+00 1.275467e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 410 435 +CG2_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 1.363123e-06 ; 0.324497 -1.363123e-06 0.000000e+00 1.148250e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 410 436 C_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 3.026586e-05 ; 0.420158 -3.026586e-05 9.997611e-01 9.829179e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 411 416 C_GB_1_Protein_53 CG2_GB_1_Protein_54 1 0.000000e+00 2.405453e-06 ; 0.340225 -2.405453e-06 9.999387e-01 9.960133e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 411 417 C_GB_1_Protein_53 O_GB_1_Protein_54 1 0.000000e+00 5.841854e-06 ; 0.366336 -5.841854e-06 9.942456e-01 9.404544e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 411 419 @@ -12710,6 +17930,18 @@ CG2_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.534871e-05 ; 0.3970 C_GB_1_Protein_53 CB_GB_1_Protein_55 1 0.000000e+00 1.943107e-05 ; 0.404925 -1.943107e-05 6.566377e-01 3.406419e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 411 422 C_GB_1_Protein_53 OG1_GB_1_Protein_55 1 0.000000e+00 3.026275e-06 ; 0.346797 -3.026275e-06 1.878216e-01 5.391589e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 411 423 C_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 2.382274e-05 ; 0.411860 -2.382274e-05 1.861819e-02 1.657640e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 411 424 + C_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 1.619901e-06 ; 0.329198 -1.619901e-06 0.000000e+00 2.421744e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 411 425 + C_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 5.819625e-07 ; 0.302279 -5.819625e-07 0.000000e+00 2.498131e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 411 426 + C_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 6.616386e-07 ; 0.305529 -6.616386e-07 0.000000e+00 4.843967e-03 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 411 427 + C_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 5.536806e-06 ; 0.364702 -5.536806e-06 0.000000e+00 5.456107e-03 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 411 428 + C_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 7.719255e-06 ; 0.374942 -7.719255e-06 0.000000e+00 2.459667e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 411 429 + C_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 7.803324e-06 ; 0.375281 -7.803324e-06 0.000000e+00 2.723962e-03 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 411 430 + C_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 2.702266e-06 ; 0.343540 -2.702266e-06 0.000000e+00 6.219575e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 411 431 + C_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 6.737275e-07 ; 0.305990 -6.737275e-07 0.000000e+00 4.809275e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 411 432 + C_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 6.928649e-07 ; 0.306705 -6.928649e-07 0.000000e+00 5.991725e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 411 433 + C_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 2.753157e-06 ; 0.344075 -2.753157e-06 0.000000e+00 7.230400e-04 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 411 434 + C_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 7.671474e-07 ; 0.309319 -7.671474e-07 0.000000e+00 1.406475e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 411 435 + C_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 7.202191e-07 ; 0.307696 -7.202191e-07 0.000000e+00 8.203825e-04 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 411 436 O_GB_1_Protein_53 O_GB_1_Protein_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 412 O_GB_1_Protein_53 CB_GB_1_Protein_54 1 0.000000e+00 6.487528e-06 ; 0.369550 -6.487528e-06 9.999985e-01 9.999872e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 412 415 O_GB_1_Protein_53 CG1_GB_1_Protein_54 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.656790e-01 3.099638e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 412 416 @@ -12721,15 +17953,28 @@ CG2_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.534871e-05 ; 0.3970 O_GB_1_Protein_53 CB_GB_1_Protein_55 1 0.000000e+00 1.956441e-05 ; 0.405156 -1.956441e-05 1.565017e-01 3.647981e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 412 422 O_GB_1_Protein_53 OG1_GB_1_Protein_55 1 0.000000e+00 2.025715e-06 ; 0.335389 -2.025715e-06 3.182922e-02 1.078537e-01 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 412 423 O_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 2.231845e-05 ; 0.409627 -2.231845e-05 9.506327e-03 2.305677e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 412 424 - O_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 426 - O_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 412 432 - O_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 412 433 - O_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 412 435 - O_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 412 436 + O_GB_1_Protein_53 C_GB_1_Protein_55 1 0.000000e+00 5.239547e-07 ; 0.299646 -5.239547e-07 0.000000e+00 1.366099e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 412 425 + O_GB_1_Protein_53 O_GB_1_Protein_55 1 0.000000e+00 7.750091e-06 ; 0.375067 -7.750091e-06 0.000000e+00 5.859913e-02 0.004521 0.000458 3.000001e-06 0.502491 True md_ensemble 412 426 + O_GB_1_Protein_53 N_GB_1_Protein_56 1 0.000000e+00 5.485646e-07 ; 0.300794 -5.485646e-07 0.000000e+00 4.677697e-03 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 412 427 + O_GB_1_Protein_53 CA_GB_1_Protein_56 1 0.000000e+00 2.912065e-06 ; 0.345687 -2.912065e-06 0.000000e+00 7.259175e-03 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 412 428 + O_GB_1_Protein_53 CB_GB_1_Protein_56 1 0.000000e+00 2.593653e-06 ; 0.342368 -2.593653e-06 0.000000e+00 4.150617e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 412 429 + O_GB_1_Protein_53 CG_GB_1_Protein_56 1 0.000000e+00 1.365217e-06 ; 0.324539 -1.365217e-06 0.000000e+00 4.909190e-03 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 412 430 + O_GB_1_Protein_53 CD_GB_1_Protein_56 1 0.000000e+00 9.710645e-07 ; 0.315455 -9.710645e-07 0.000000e+00 1.747890e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 412 431 + O_GB_1_Protein_53 OE1_GB_1_Protein_56 1 0.000000e+00 3.148219e-06 ; 0.347941 -3.148219e-06 0.000000e+00 4.469510e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 412 432 + O_GB_1_Protein_53 OE2_GB_1_Protein_56 1 0.000000e+00 1.803811e-05 ; 0.402423 -1.803811e-05 0.000000e+00 5.002222e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 412 433 + O_GB_1_Protein_53 C_GB_1_Protein_56 1 0.000000e+00 9.641192e-07 ; 0.315266 -9.641192e-07 0.000000e+00 1.638575e-03 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 412 434 + O_GB_1_Protein_53 O1_GB_1_Protein_56 1 0.000000e+00 1.182759e-05 ; 0.388515 -1.182759e-05 0.000000e+00 5.707615e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 412 435 + O_GB_1_Protein_53 O2_GB_1_Protein_56 1 0.000000e+00 3.078538e-06 ; 0.347292 -3.078538e-06 0.000000e+00 3.584582e-03 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 412 436 N_GB_1_Protein_54 CA_GB_1_Protein_55 1 0.000000e+00 8.409233e-06 ; 0.377627 -8.409233e-06 1.000000e+00 9.999556e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 413 421 N_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 1.074026e-05 ; 0.385405 -1.074026e-05 8.266614e-01 2.492348e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 413 422 N_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 8.010695e-07 ; 0.310436 -8.010695e-07 1.450481e-01 2.325961e-02 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 413 423 N_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 9.892994e-06 ; 0.382775 -9.892994e-06 1.130478e-02 6.808472e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 413 424 + N_GB_1_Protein_54 C_GB_1_Protein_55 1 0.000000e+00 9.021219e-07 ; 0.313525 -9.021219e-07 0.000000e+00 2.518721e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 413 425 + N_GB_1_Protein_54 O_GB_1_Protein_55 1 0.000000e+00 2.618401e-07 ; 0.282815 -2.618401e-07 0.000000e+00 1.256771e-02 0.004521 0.000458 4.799381e-07 0.431321 True md_ensemble 413 426 + N_GB_1_Protein_54 N_GB_1_Protein_56 1 0.000000e+00 1.091385e-06 ; 0.318541 -1.091385e-06 0.000000e+00 3.054560e-03 0.004521 0.000458 8.752940e-07 0.453469 True md_ensemble 413 427 + N_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 8.942156e-06 ; 0.379566 -8.942156e-06 0.000000e+00 1.833252e-03 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 413 428 + N_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 4.024920e-06 ; 0.355137 -4.024920e-06 0.000000e+00 9.492850e-04 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 413 430 + N_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 4.117982e-07 ; 0.293691 -4.117982e-07 0.000000e+00 7.256425e-04 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 413 436 CA_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 4.701299e-05 ; 0.435864 -4.701299e-05 9.999851e-01 1.000000e+00 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 414 422 CA_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 3.101298e-06 ; 0.347506 -3.101298e-06 9.518983e-01 7.534276e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 414 423 CA_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 6.200047e-05 ; 0.446032 -6.200047e-05 1.985216e-01 7.091976e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 414 424 @@ -12737,8 +17982,14 @@ CG2_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.534871e-05 ; 0.3970 CA_GB_1_Protein_54 O_GB_1_Protein_55 1 0.000000e+00 1.395148e-05 ; 0.393899 -1.395148e-05 6.913611e-01 7.338106e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 414 426 CA_GB_1_Protein_54 N_GB_1_Protein_56 1 0.000000e+00 5.606854e-05 ; 0.442310 -5.606854e-05 1.548617e-01 5.060965e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 414 427 CA_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 4.333927e-04 ; 0.524494 -4.333927e-04 7.212017e-02 5.062540e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 414 428 - CA_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 3.397478e-05 ; 0.424225 -3.397478e-05 8.235250e-05 1.384989e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 414 429 + CA_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 2.687928e-05 ; 0.416024 -2.687928e-05 8.235250e-05 1.384989e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 414 429 CA_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 2.760250e-05 ; 0.416945 -2.760250e-05 6.813850e-04 1.463522e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 414 430 + CA_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 6.668057e-06 ; 0.370396 -6.668057e-06 0.000000e+00 1.038481e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 414 431 + CA_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 4.220369e-06 ; 0.356544 -4.220369e-06 0.000000e+00 3.257325e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 414 432 + CA_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 1.755248e-06 ; 0.331407 -1.755248e-06 0.000000e+00 4.964282e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 414 433 + CA_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 9.159341e-06 ; 0.380325 -9.159341e-06 0.000000e+00 4.826131e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 414 434 + CA_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 2.428217e-06 ; 0.340492 -2.428217e-06 0.000000e+00 3.535980e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 414 435 + CA_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 2.797391e-06 ; 0.344532 -2.797391e-06 0.000000e+00 2.966208e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 414 436 CB_GB_1_Protein_54 CA_GB_1_Protein_55 1 0.000000e+00 6.911031e-05 ; 0.450086 -6.911031e-05 9.999769e-01 9.999938e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 415 421 CB_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 8.854636e-05 ; 0.459477 -8.854636e-05 9.999688e-01 9.988418e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 415 422 CB_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 4.561967e-06 ; 0.358864 -4.561967e-06 4.650350e-04 7.197575e-02 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 415 423 @@ -12749,29 +18000,48 @@ CG2_GB_1_Protein_53 CG2_GB_1_Protein_55 1 0.000000e+00 1.534871e-05 ; 0.3970 CB_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 5.793407e-04 ; 0.537334 -5.793407e-04 2.428429e-02 3.382803e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 415 428 CB_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 2.712830e-05 ; 0.416344 -2.712830e-05 1.137782e-03 1.653266e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 415 429 CB_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 3.477630e-04 ; 0.514960 -3.477630e-04 1.466073e-02 1.593151e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 415 430 + CB_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 1.053490e-05 ; 0.384786 -1.053490e-05 0.000000e+00 4.357762e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 415 431 + CB_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 2.738449e-06 ; 0.343921 -2.738449e-06 0.000000e+00 2.058770e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 415 432 + CB_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 3.347758e-06 ; 0.349727 -3.347758e-06 0.000000e+00 2.024947e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 415 433 + CB_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 1.224836e-05 ; 0.389649 -1.224836e-05 0.000000e+00 8.357898e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 415 434 + CB_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 6.551088e-06 ; 0.369850 -6.551088e-06 0.000000e+00 5.427088e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 415 435 + CB_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 6.826053e-06 ; 0.371120 -6.826053e-06 0.000000e+00 4.828135e-02 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 415 436 CG1_GB_1_Protein_54 O_GB_1_Protein_54 1 0.000000e+00 2.161539e-06 ; 0.337207 -2.161539e-06 1.000000e+00 9.263005e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 416 419 CG1_GB_1_Protein_54 N_GB_1_Protein_55 1 0.000000e+00 3.067567e-06 ; 0.347189 -3.067567e-06 1.000000e+00 9.848685e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 416 420 CG1_GB_1_Protein_54 CA_GB_1_Protein_55 1 0.000000e+00 2.368838e-05 ; 0.411666 -2.368838e-05 9.999224e-01 7.621224e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 416 421 CG1_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 7.218148e-05 ; 0.451719 -7.218148e-05 2.959600e-01 3.302210e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 416 422 -CG1_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 1.677882e-05 ; 0.400003 -1.677882e-05 9.815000e-06 5.716766e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 416 424 +CG1_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 2.259794e-06 ; 0.338459 -2.259794e-06 0.000000e+00 4.366642e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 416 423 +CG1_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 1.248398e-05 ; 0.390268 -1.248398e-05 9.815000e-06 5.716766e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 416 424 CG1_GB_1_Protein_54 C_GB_1_Protein_55 1 0.000000e+00 1.060451e-05 ; 0.384997 -1.060451e-05 6.444674e-01 4.074572e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 416 425 CG1_GB_1_Protein_54 O_GB_1_Protein_55 1 0.000000e+00 1.821610e-05 ; 0.402752 -1.821610e-05 1.209800e-01 2.866898e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 416 426 CG1_GB_1_Protein_54 N_GB_1_Protein_56 1 0.000000e+00 3.371681e-05 ; 0.423956 -3.371681e-05 5.837781e-02 1.168124e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 416 427 CG1_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 1.689496e-04 ; 0.484894 -1.689496e-04 1.536254e-01 2.059300e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 416 428 CG1_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 1.435117e-04 ; 0.478344 -1.435117e-04 3.104292e-02 1.186931e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 416 429 CG1_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 1.430732e-04 ; 0.478222 -1.430732e-04 1.134098e-01 1.137096e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 416 430 -CG1_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 6.518454e-06 ; 0.369697 -6.518454e-06 3.880725e-04 4.612315e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 416 431 +CG1_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 6.417147e-06 ; 0.369214 -6.417147e-06 3.880725e-04 4.612315e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 416 431 +CG1_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 2.560966e-06 ; 0.342006 -2.560966e-06 0.000000e+00 2.069752e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 416 432 +CG1_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 5.140054e-06 ; 0.362449 -5.140054e-06 0.000000e+00 2.237072e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 416 433 +CG1_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 9.005351e-06 ; 0.379788 -9.005351e-06 0.000000e+00 5.843395e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 416 434 +CG1_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 6.206102e-06 ; 0.368187 -6.206102e-06 0.000000e+00 3.703226e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 416 435 +CG1_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 6.423396e-06 ; 0.369244 -6.423396e-06 0.000000e+00 3.464230e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 416 436 CG2_GB_1_Protein_54 O_GB_1_Protein_54 1 0.000000e+00 1.735159e-05 ; 0.401124 -1.735159e-05 9.983893e-01 9.669130e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 417 419 CG2_GB_1_Protein_54 N_GB_1_Protein_55 1 0.000000e+00 3.268759e-06 ; 0.349032 -3.268759e-06 9.695083e-01 9.558088e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 417 420 CG2_GB_1_Protein_54 CA_GB_1_Protein_55 1 0.000000e+00 1.777367e-05 ; 0.401928 -1.777367e-05 3.022639e-01 6.064985e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 417 421 CG2_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 8.510181e-05 ; 0.457961 -8.510181e-05 1.537348e-01 1.931009e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 417 422 +CG2_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 1.962500e-06 ; 0.334504 -1.962500e-06 0.000000e+00 3.111739e-02 0.004521 0.000458 2.076926e-06 0.487326 True md_ensemble 417 423 +CG2_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 9.791302e-06 ; 0.382446 -9.791302e-06 0.000000e+00 4.752639e-02 0.004521 0.000458 8.595562e-06 0.548560 True md_ensemble 417 424 CG2_GB_1_Protein_54 C_GB_1_Protein_55 1 0.000000e+00 8.370293e-06 ; 0.377481 -8.370293e-06 2.287892e-01 2.323928e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 417 425 CG2_GB_1_Protein_54 O_GB_1_Protein_55 1 0.000000e+00 2.793154e-05 ; 0.417357 -2.793154e-05 6.742399e-02 1.616244e-01 0.004521 0.000458 1.503992e-06 0.474393 True md_ensemble 417 426 CG2_GB_1_Protein_54 N_GB_1_Protein_56 1 0.000000e+00 3.580757e-05 ; 0.426087 -3.580757e-05 1.764541e-02 7.303798e-02 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 417 427 CG2_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 1.868079e-04 ; 0.488971 -1.868079e-04 5.261404e-02 1.267489e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 417 428 CG2_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 1.470801e-04 ; 0.479324 -1.470801e-04 5.511965e-03 7.297680e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 417 429 CG2_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 1.154505e-04 ; 0.469749 -1.154505e-04 5.335934e-02 7.895199e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 417 430 -CG2_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 8.019183e-06 ; 0.376135 -8.019183e-06 1.674750e-05 3.050678e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 417 431 +CG2_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 5.986159e-06 ; 0.367081 -5.986159e-06 1.674750e-05 3.050678e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 417 431 +CG2_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 5.187643e-06 ; 0.362728 -5.187643e-06 0.000000e+00 1.646603e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 417 432 +CG2_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 6.683121e-06 ; 0.370466 -6.683121e-06 0.000000e+00 1.459620e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 417 433 +CG2_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 7.189465e-06 ; 0.372727 -7.189465e-06 0.000000e+00 4.116033e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 417 434 +CG2_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 3.697457e-06 ; 0.352635 -3.697457e-06 0.000000e+00 2.842861e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 417 435 +CG2_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 7.438430e-06 ; 0.373786 -7.438430e-06 0.000000e+00 2.412663e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 417 436 C_GB_1_Protein_54 OG1_GB_1_Protein_55 1 0.000000e+00 6.935869e-07 ; 0.306732 -6.935869e-07 9.851481e-01 8.356691e-01 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 418 423 C_GB_1_Protein_54 CG2_GB_1_Protein_55 1 0.000000e+00 1.215482e-05 ; 0.389400 -1.215482e-05 9.997451e-01 9.875391e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 418 424 C_GB_1_Protein_54 O_GB_1_Protein_55 1 0.000000e+00 9.126225e-06 ; 0.380211 -9.126225e-06 9.968162e-01 9.375517e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 418 426 @@ -12779,6 +18049,12 @@ CG2_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 8.019183e-06 ; 0.3761 C_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 5.418945e-05 ; 0.441055 -5.418945e-05 6.747496e-01 9.262827e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 418 428 C_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 4.781678e-06 ; 0.360273 -4.781678e-06 2.610200e-03 2.848549e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 418 429 C_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 5.162729e-06 ; 0.362582 -5.162729e-06 2.939927e-03 2.273636e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 418 430 + C_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 1.230580e-06 ; 0.321743 -1.230580e-06 0.000000e+00 9.439122e-03 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 418 431 + C_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 8.149257e-07 ; 0.310880 -8.149257e-07 0.000000e+00 2.434938e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 418 432 + C_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 8.576713e-07 ; 0.312208 -8.576713e-07 0.000000e+00 3.978657e-03 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 418 433 + C_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 1.959317e-06 ; 0.334458 -1.959317e-06 0.000000e+00 6.783084e-02 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 418 434 + C_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 5.299134e-07 ; 0.299928 -5.299134e-07 0.000000e+00 3.786394e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 418 435 + C_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 5.264666e-07 ; 0.299765 -5.264666e-07 0.000000e+00 3.261330e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 418 436 O_GB_1_Protein_54 O_GB_1_Protein_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 419 419 O_GB_1_Protein_54 CB_GB_1_Protein_55 1 0.000000e+00 2.426925e-06 ; 0.340477 -2.426925e-06 9.999914e-01 1.000000e+00 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 419 422 O_GB_1_Protein_54 OG1_GB_1_Protein_55 1 2.153668e-04 1.544777e-07 ; 0.299191 7.506403e-02 8.560860e-01 7.341906e-02 0.004521 0.000458 3.634061e-07 0.421438 True md_ensemble 419 423 @@ -12789,22 +18065,33 @@ CG2_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 8.019183e-06 ; 0.3761 O_GB_1_Protein_54 CA_GB_1_Protein_56 1 0.000000e+00 3.728080e-05 ; 0.427521 -3.728080e-05 6.546633e-02 6.987677e-01 0.004521 0.000458 4.153495e-06 0.516300 True md_ensemble 419 428 O_GB_1_Protein_54 CB_GB_1_Protein_56 1 0.000000e+00 2.731860e-06 ; 0.343852 -2.731860e-06 2.558960e-03 2.944013e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 419 429 O_GB_1_Protein_54 CG_GB_1_Protein_56 1 0.000000e+00 4.601081e-06 ; 0.359119 -4.601081e-06 1.498427e-03 2.607382e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 419 430 - O_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 419 432 - O_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 419 433 - O_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 419 435 - O_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 419 436 + O_GB_1_Protein_54 CD_GB_1_Protein_56 1 0.000000e+00 6.565185e-07 ; 0.305331 -6.565185e-07 0.000000e+00 4.367026e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 419 431 + O_GB_1_Protein_54 OE1_GB_1_Protein_56 1 0.000000e+00 5.659999e-06 ; 0.365372 -5.659999e-06 0.000000e+00 7.161754e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 419 432 + O_GB_1_Protein_54 OE2_GB_1_Protein_56 1 0.000000e+00 5.474196e-06 ; 0.364357 -5.474196e-06 0.000000e+00 7.227761e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 419 433 + O_GB_1_Protein_54 C_GB_1_Protein_56 1 0.000000e+00 6.674739e-07 ; 0.305752 -6.674739e-07 0.000000e+00 4.919388e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 419 434 + O_GB_1_Protein_54 O1_GB_1_Protein_56 1 0.000000e+00 9.376391e-06 ; 0.381068 -9.376391e-06 0.000000e+00 1.001960e-01 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 419 435 + O_GB_1_Protein_54 O2_GB_1_Protein_56 1 0.000000e+00 1.583419e-05 ; 0.398076 -1.583419e-05 0.000000e+00 9.939974e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 419 436 N_GB_1_Protein_55 CA_GB_1_Protein_56 1 0.000000e+00 1.276637e-05 ; 0.390996 -1.276637e-05 1.000000e+00 9.999467e-01 0.004521 0.000458 7.574995e-06 0.542813 True md_ensemble 420 428 N_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 2.324130e-06 ; 0.339251 -2.324130e-06 3.207875e-03 1.988017e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 420 429 N_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 3.016146e-05 ; 0.420037 -3.016146e-05 5.043850e-03 1.034205e-01 0.004521 0.000458 3.676082e-06 0.511074 True md_ensemble 420 430 + N_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 1.542167e-06 ; 0.327852 -1.542167e-06 0.000000e+00 5.442825e-04 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 420 431 + N_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 9.992392e-07 ; 0.316208 -9.992392e-07 0.000000e+00 4.234351e-02 0.004521 0.000458 1.508149e-06 0.474502 True md_ensemble 420 434 + N_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 2.136600e-07 ; 0.278063 -2.136600e-07 0.000000e+00 1.512435e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 420 435 + N_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 2.138525e-07 ; 0.278084 -2.138525e-07 0.000000e+00 1.327544e-02 0.004521 0.000458 3.885048e-07 0.423790 True md_ensemble 420 436 CA_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 4.682068e-05 ; 0.435716 -4.682068e-05 1.000000e+00 9.999990e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 421 429 CA_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 5.556340e-05 ; 0.441976 -5.556340e-05 7.358221e-01 8.429977e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 421 430 - CA_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 1.028228e-05 ; 0.384008 -1.028228e-05 3.421050e-04 5.171092e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 421 431 + CA_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 9.788513e-06 ; 0.382437 -9.788513e-06 3.421050e-04 5.171092e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 421 431 + CA_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 2.755179e-06 ; 0.344096 -2.755179e-06 0.000000e+00 5.860277e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 421 432 + CA_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 1.995305e-06 ; 0.334966 -1.995305e-06 0.000000e+00 6.176300e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 421 433 CA_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 9.748124e-06 ; 0.382305 -9.748124e-06 9.999865e-01 1.000000e+00 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 421 434 CA_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 7.791381e-06 ; 0.375233 -7.791381e-06 4.695510e-01 4.692734e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 421 435 CA_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 8.345383e-06 ; 0.377387 -8.345383e-06 4.833445e-01 4.663456e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 421 436 CB_GB_1_Protein_55 CA_GB_1_Protein_56 1 0.000000e+00 4.979520e-05 ; 0.437958 -4.979520e-05 1.000000e+00 9.999960e-01 0.004521 0.000458 6.555574e-05 0.649759 True md_ensemble 422 428 CB_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 6.811097e-05 ; 0.449540 -6.811097e-05 9.732783e-01 9.348783e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 422 429 CB_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 3.102173e-04 ; 0.510081 -3.102173e-04 4.061587e-02 3.361034e-01 0.004521 0.000458 3.181365e-05 0.611767 True md_ensemble 422 430 + CB_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 8.508815e-06 ; 0.377998 -8.508815e-06 0.000000e+00 2.658475e-02 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 422 431 + CB_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 1.668707e-06 ; 0.330013 -1.668707e-06 0.000000e+00 5.546987e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 422 432 + CB_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 2.696238e-06 ; 0.343476 -2.696238e-06 0.000000e+00 4.651700e-03 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 422 433 CB_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 8.133472e-06 ; 0.376579 -8.133472e-06 9.997993e-01 7.402102e-01 0.004521 0.000458 1.305186e-05 0.567990 True md_ensemble 422 434 CB_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 8.997348e-06 ; 0.379760 -8.997348e-06 2.853946e-01 2.348921e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 422 435 CB_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 9.286310e-06 ; 0.380762 -9.286310e-06 2.884163e-01 2.347198e-01 0.004521 0.000458 3.362209e-06 0.507287 True md_ensemble 422 436 @@ -12812,7 +18099,10 @@ OG1_GB_1_Protein_55 O_GB_1_Protein_55 1 0.000000e+00 1.380838e-06 ; 0.3248 OG1_GB_1_Protein_55 N_GB_1_Protein_56 1 0.000000e+00 9.429104e-07 ; 0.314682 -9.429104e-07 1.279487e-01 6.635101e-01 0.004521 0.000458 6.627671e-07 0.443079 True md_ensemble 423 427 OG1_GB_1_Protein_55 CA_GB_1_Protein_56 1 0.000000e+00 8.981100e-06 ; 0.379703 -8.981100e-06 6.296557e-02 4.890091e-01 0.004521 0.000458 5.735738e-06 0.530376 True md_ensemble 423 428 OG1_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 2.315924e-06 ; 0.339151 -2.315924e-06 8.181450e-04 7.088036e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 423 429 -OG1_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 5.251241e-06 ; 0.363096 -5.251241e-06 1.366500e-04 5.069848e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 423 430 +OG1_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 4.813742e-06 ; 0.360474 -4.813742e-06 1.366500e-04 5.069848e-02 0.004521 0.000458 2.783506e-06 0.499364 True md_ensemble 423 430 +OG1_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 6.747590e-07 ; 0.306029 -6.747590e-07 0.000000e+00 5.858752e-03 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 423 431 +OG1_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 3.457887e-07 ; 0.289446 -3.457887e-07 0.000000e+00 1.763777e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 423 432 +OG1_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 3.524138e-07 ; 0.289904 -3.524138e-07 0.000000e+00 2.097260e-03 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 423 433 OG1_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 3.054716e-06 ; 0.347068 -3.054716e-06 3.237767e-02 9.058001e-02 0.004521 0.000458 1.141961e-06 0.463631 True md_ensemble 423 434 OG1_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 4.591388e-06 ; 0.359056 -4.591388e-06 5.551402e-03 5.025237e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 423 435 OG1_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 3.005077e-07 ; 0.286080 -3.005077e-07 9.040167e-03 5.191294e-02 0.004521 0.000458 2.941733e-07 0.414081 True md_ensemble 423 436 @@ -12820,18 +18110,23 @@ CG2_GB_1_Protein_55 O_GB_1_Protein_55 1 0.000000e+00 2.910068e-06 ; 0.3456 CG2_GB_1_Protein_55 N_GB_1_Protein_56 1 0.000000e+00 2.145552e-06 ; 0.336999 -2.145552e-06 1.000000e+00 9.711213e-01 0.004521 0.000458 2.742926e-06 0.498753 True md_ensemble 424 427 CG2_GB_1_Protein_55 CA_GB_1_Protein_56 1 0.000000e+00 9.355974e-06 ; 0.380999 -9.355974e-06 9.953639e-01 6.671009e-01 0.004521 0.000458 2.373791e-05 0.597019 True md_ensemble 424 428 CG2_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 4.647297e-05 ; 0.435445 -4.647297e-05 3.879323e-01 1.319172e-01 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 424 429 -CG2_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 2.939716e-05 ; 0.419140 -2.939716e-05 7.237500e-06 6.481470e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 424 430 +CG2_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 2.318482e-05 ; 0.410929 -2.318482e-05 7.237500e-06 6.481470e-02 0.004521 0.000458 1.151981e-05 0.562111 True md_ensemble 424 430 +CG2_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 3.776961e-06 ; 0.353261 -3.776961e-06 0.000000e+00 1.380076e-02 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 424 431 +CG2_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 1.541122e-06 ; 0.327833 -1.541122e-06 0.000000e+00 3.534170e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 424 432 +CG2_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 1.534847e-06 ; 0.327722 -1.534847e-06 0.000000e+00 3.396847e-03 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 424 433 CG2_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 1.755192e-06 ; 0.331406 -1.755192e-06 9.477078e-01 2.225396e-01 0.004521 0.000458 4.726116e-06 0.521887 True md_ensemble 424 434 CG2_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 4.256808e-06 ; 0.356799 -4.256808e-06 5.213741e-01 9.467247e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 424 435 CG2_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 2.639353e-06 ; 0.342866 -2.639353e-06 5.287431e-01 9.516487e-02 0.004521 0.000458 1.217465e-06 0.466111 True md_ensemble 424 436 C_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 1.768739e-05 ; 0.401765 -1.768739e-05 9.999695e-01 9.996516e-01 0.004521 0.000458 6.333961e-06 0.534779 True md_ensemble 425 430 C_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 1.791595e-06 ; 0.331973 -1.791595e-06 3.344992e-03 1.573308e-01 0.004521 0.000458 2.598570e-06 0.496511 True md_ensemble 425 431 + C_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 4.743406e-07 ; 0.297172 -4.743406e-07 0.000000e+00 1.545158e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 425 432 + C_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 4.340036e-07 ; 0.294979 -4.340036e-07 0.000000e+00 1.421616e-02 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 425 433 C_GB_1_Protein_55 O1_GB_1_Protein_56 1 0.000000e+00 3.407942e-06 ; 0.350247 -3.407942e-06 9.765687e-01 7.422129e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 425 435 C_GB_1_Protein_55 O2_GB_1_Protein_56 1 0.000000e+00 3.623919e-06 ; 0.352045 -3.623919e-06 9.777309e-01 7.476757e-01 0.004521 0.000458 6.694014e-07 0.443447 True md_ensemble 425 436 O_GB_1_Protein_55 O_GB_1_Protein_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 426 426 O_GB_1_Protein_55 CB_GB_1_Protein_56 1 0.000000e+00 3.360431e-05 ; 0.423838 -3.360431e-05 9.999899e-01 9.999803e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 426 429 O_GB_1_Protein_55 CG_GB_1_Protein_56 1 0.000000e+00 2.800516e-05 ; 0.417449 -2.800516e-05 6.314073e-01 6.725971e-01 0.004521 0.000458 2.015656e-06 0.486112 True md_ensemble 426 430 - O_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 9.932687e-07 ; 0.316050 -9.932687e-07 3.702075e-04 4.663302e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 426 431 + O_GB_1_Protein_55 CD_GB_1_Protein_56 1 0.000000e+00 9.704743e-07 ; 0.315439 -9.704743e-07 3.702075e-04 4.663302e-02 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 426 431 O_GB_1_Protein_55 OE1_GB_1_Protein_56 1 0.000000e+00 4.482045e-05 ; 0.434133 -4.482045e-05 5.780685e-03 7.933226e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 426 432 O_GB_1_Protein_55 OE2_GB_1_Protein_56 1 0.000000e+00 4.703567e-05 ; 0.435882 -4.703567e-05 7.154975e-03 7.597023e-02 0.004521 0.000458 2.428469e-06 0.493718 True md_ensemble 426 433 O_GB_1_Protein_55 C_GB_1_Protein_56 1 0.000000e+00 1.679644e-06 ; 0.330193 -1.679644e-06 1.000000e+00 9.784711e-01 0.004521 0.000458 8.269429e-07 0.451327 True md_ensemble 426 434 diff --git a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/ffnonbonded.itp b/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/ffnonbonded.itp deleted file mode 100644 index a11f5fdf..00000000 --- a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/ffnonbonded.itp +++ /dev/null @@ -1,62713 +0,0 @@ -[ atomtypes ] - ; sb_type atomic_number mass charge ptype c6 c12 - N_Lyso_1 7 17.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_1 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_1 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_1 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - SD_Lyso_1 16 32.0600 0.0 A 0.000000e+00 2.724050e-06 - CE_Lyso_1 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_1 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_1 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_2 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_2 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_2 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_2 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_2 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_2 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_2 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_2 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_3 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_3 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_3 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_3 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_3 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_3 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_3 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_3 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_4 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_4 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_4 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_4 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_4 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_5 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_5 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_5 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_5 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_5 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_5 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_5 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_5 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_5 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_6 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_6 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_6 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_6 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - SD_Lyso_6 16 32.0600 0.0 A 0.000000e+00 2.724050e-06 - CE_Lyso_6 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_6 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_6 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_7 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_7 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_7 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_7 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_7 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_7 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_7 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_7 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_8 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_8 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_8 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_8 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_8 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_8 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_8 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_8 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_8 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_8 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_8 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_9 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_9 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_9 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_9 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_9 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_9 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_9 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_9 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_10 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_10 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_10 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_10 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_10 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_10 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_10 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_10 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_11 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_11 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_11 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_11 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_11 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_11 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_11 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_11 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_11 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_12 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_12 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_12 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_12 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_13 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_13 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_13 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_13 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_13 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_13 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_13 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_13 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_14 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_14 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_14 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_14 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_14 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_14 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_14 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_14 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_14 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_14 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_14 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_15 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_15 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_15 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_15 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_15 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_15 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_15 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_15 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_16 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_16 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_16 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_16 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_16 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_16 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_16 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_16 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_16 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_17 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_17 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_17 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_17 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_17 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_17 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_17 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_17 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_18 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_18 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_18 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_18 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_18 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_18 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_19 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_19 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_19 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_19 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_19 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_19 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_19 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_19 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_19 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_20 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_20 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_20 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_20 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_20 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_20 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_20 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_20 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_21 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_21 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_21 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - OG1_Lyso_21 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - CG2_Lyso_21 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_21 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_21 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_22 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_22 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_22 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_22 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_22 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_22 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_22 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_22 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_22 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_23 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_23 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_23 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_23 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_24 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_24 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_24 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_24 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_24 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_24 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_25 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_25 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_25 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_25 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_25 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_25 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_26 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_26 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_26 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - OG1_Lyso_26 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - CG2_Lyso_26 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_26 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_26 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_27 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_27 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_27 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_27 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_27 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_27 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_27 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_27 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_28 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_28 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_28 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_28 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_29 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_29 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_29 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_29 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_29 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_29 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_29 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_29 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_30 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_30 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_30 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_30 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_31 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_31 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_31 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_31 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - ND1_Lyso_31 7 15.0067 0.0 A 0.000000e+00 1.506347e-06 - CD2_Lyso_31 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_31 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NE2_Lyso_31 7 15.0067 0.0 A 0.000000e+00 1.506347e-06 - C_Lyso_31 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_31 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_32 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_32 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_32 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_32 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_32 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_32 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_32 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_32 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_33 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_33 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_33 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_33 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_33 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_33 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_33 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_33 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_34 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_34 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_34 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - OG1_Lyso_34 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - CG2_Lyso_34 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_34 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_34 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_35 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_35 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_35 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_35 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_35 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_35 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_35 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_35 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_35 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_36 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_36 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_36 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_36 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_36 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_36 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_37 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_37 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_37 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CG_Lyso_37 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CD_Lyso_37 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - C_Lyso_37 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_37 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_38 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_38 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_38 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_38 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_38 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_38 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_39 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_39 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_39 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_39 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_39 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_39 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_39 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_39 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_40 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_40 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_40 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_40 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_40 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_40 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_40 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_40 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - 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15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_44 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_44 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_44 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_44 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_44 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_44 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_45 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_45 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_45 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_45 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_45 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_45 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_45 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_45 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_45 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_46 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_46 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_46 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_46 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_46 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_46 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_46 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_46 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_47 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_47 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_47 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_47 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_47 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_47 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_47 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_47 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_48 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_48 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_48 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_48 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_48 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_48 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_48 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_48 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_48 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_49 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_49 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_49 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_49 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_49 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_50 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_50 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_50 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_50 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_50 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_50 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_50 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_50 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_51 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_51 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_51 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_51 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_52 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_52 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_52 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_52 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_52 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_52 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_52 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_52 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_52 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_52 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_52 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_53 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_53 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_53 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_53 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_53 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_53 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_53 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_53 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_54 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_54 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_54 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - OG1_Lyso_54 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - CG2_Lyso_54 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_54 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_54 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_55 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_55 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_55 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_55 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_55 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_55 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_55 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_55 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_56 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_56 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_56 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_56 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_57 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_57 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_57 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_57 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CG2_Lyso_57 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_57 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_57 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_58 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_58 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_58 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_58 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_58 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_58 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_58 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_58 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_59 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_59 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_59 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - OG1_Lyso_59 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - CG2_Lyso_59 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_59 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_59 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_60 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_60 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_60 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_60 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_60 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_60 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_60 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_60 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_60 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_61 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_61 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_61 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_61 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_61 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_61 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_61 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_61 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_62 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_62 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_62 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_62 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_62 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_62 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_62 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_62 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_62 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_63 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_63 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_63 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_63 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_63 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_64 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_64 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_64 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_64 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_64 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_64 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OE2_Lyso_64 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_64 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_64 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_65 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_65 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_65 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_65 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_65 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_65 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_65 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_65 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_65 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_66 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_66 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_66 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_66 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_66 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_66 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_66 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_66 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_67 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_67 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_67 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_67 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_67 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_68 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_68 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_68 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_68 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_68 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_68 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_68 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_68 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_69 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_69 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_69 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_69 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_69 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OE1_Lyso_69 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - NE2_Lyso_69 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_69 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_69 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_70 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_70 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_70 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_70 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_70 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_70 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_70 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_70 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_71 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_71 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_71 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_71 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CG2_Lyso_71 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_71 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_71 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_72 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_72 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_72 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_72 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_72 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_72 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_72 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_72 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_73 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_73 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_73 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_73 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_73 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_74 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_74 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_74 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_74 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_74 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_75 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_75 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_75 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_75 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CG2_Lyso_75 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_75 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_75 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_76 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_76 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_76 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_76 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_76 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_76 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_76 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_76 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_76 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_76 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_76 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_77 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_77 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_77 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_77 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_78 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_78 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_78 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_78 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG2_Lyso_78 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_78 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_78 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_78 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_79 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_79 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_79 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_79 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_79 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_79 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_79 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_79 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_80 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_80 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_80 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_80 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_80 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_80 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_80 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_80 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_80 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_80 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_80 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_81 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_81 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_81 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_81 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_81 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - ND2_Lyso_81 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_81 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_81 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_82 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_82 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_82 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_82 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_82 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_83 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_83 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_83 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_83 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_83 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_83 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_83 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_83 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_83 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_84 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_84 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_84 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_84 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_84 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_84 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_84 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_84 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_85 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_85 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_85 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_85 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_85 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_85 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_85 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_85 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_85 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_86 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_86 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_86 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CG_Lyso_86 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CD_Lyso_86 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - C_Lyso_86 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_86 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_87 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_87 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_87 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_87 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CG2_Lyso_87 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_87 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_87 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_88 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_88 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_88 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD1_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CD2_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE1_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CE2_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_88 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_88 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_88 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_89 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_89 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_89 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_89 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_89 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_89 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_89 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_89 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_90 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_90 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_90 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_90 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_90 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_90 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_91 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_91 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_91 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_91 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CD1_Lyso_91 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD2_Lyso_91 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_91 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_91 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_92 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_92 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_92 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_92 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OD1_Lyso_92 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - OD2_Lyso_92 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_92 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_92 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_93 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_93 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_93 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_93 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_93 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_94 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_94 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_94 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CG1_Lyso_94 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CG2_Lyso_94 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_94 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_94 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_95 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_95 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_95 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_95 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_95 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_95 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_95 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_95 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_95 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_95 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_95 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_96 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_96 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_96 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_96 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_96 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_96 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_96 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - NH1_Lyso_96 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - NH2_Lyso_96 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_96 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_96 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_97 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_97 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_97 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_97 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_97 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_98 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_98 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_98 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_98 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_98 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_99 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_99 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_99 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_99 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_99 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_100 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_100 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_100 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_100 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 -CG2_Lyso_100 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_100 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_100 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_100 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_101 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_101 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_101 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_101 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_101 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -ND2_Lyso_101 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_101 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_101 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_102 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_102 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_102 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_102 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - SD_Lyso_102 16 32.0600 0.0 A 0.000000e+00 2.724050e-06 - CE_Lyso_102 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_102 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_102 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_103 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_103 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_103 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_103 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CG2_Lyso_103 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_103 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_103 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_104 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_104 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_104 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE1_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE2_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_104 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_104 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_105 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_105 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_105 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_105 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_105 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_105 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -NE2_Lyso_105 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_105 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_105 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_106 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_106 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_106 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_106 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - SD_Lyso_106 16 32.0600 0.0 A 0.000000e+00 2.724050e-06 - CE_Lyso_106 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_106 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_106 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_107 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_107 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_107 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_107 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_108 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_108 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_108 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_108 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_108 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_108 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 -OE2_Lyso_108 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_108 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_108 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_109 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_109 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_109 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_109 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_109 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_109 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_109 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_110 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_110 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_110 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_110 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_111 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_111 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_111 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_111 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CG2_Lyso_111 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_111 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_111 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_112 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_112 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_112 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_112 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_112 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_113 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_113 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_113 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_113 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_114 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_114 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_114 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE1_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE2_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_114 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_114 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_115 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_115 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_115 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_115 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_115 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_115 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_115 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_116 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_116 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_116 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_116 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_116 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -ND2_Lyso_116 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_116 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_116 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_117 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_117 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_117 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_117 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_117 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_117 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_118 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_118 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_118 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_118 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CD1_Lyso_118 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CD2_Lyso_118 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_118 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_118 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_119 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_119 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_119 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_119 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_119 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_119 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_119 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_119 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_119 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_119 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_119 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_120 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_120 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_120 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_120 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - SD_Lyso_120 16 32.0600 0.0 A 0.000000e+00 2.724050e-06 - CE_Lyso_120 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_120 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_120 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_121 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_121 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_121 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_121 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CD1_Lyso_121 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CD2_Lyso_121 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_121 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_121 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_122 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_122 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_122 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_122 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_122 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_122 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -NE2_Lyso_122 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_122 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_122 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_123 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_123 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_123 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_123 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_123 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_123 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -NE2_Lyso_123 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_123 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_123 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_124 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_124 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_124 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_124 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_124 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_124 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_124 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_124 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_124 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_125 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_125 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_125 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_125 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_125 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_125 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_125 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_125 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_125 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_125 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_125 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_126 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_126 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_126 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NE1_Lyso_126 7 15.0067 0.0 A 0.000000e+00 1.506347e-06 -CE2_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE3_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ2_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ3_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CH2_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_126 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_126 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_127 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_127 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_127 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_127 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_127 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 -OD2_Lyso_127 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_127 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_127 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_128 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_128 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_128 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_128 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_128 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_128 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 -OE2_Lyso_128 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_128 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_128 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_129 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_129 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_129 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_129 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_129 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_130 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_130 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_130 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_130 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_130 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_131 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_131 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_131 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_131 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CG2_Lyso_131 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_131 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_131 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_132 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_132 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_132 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_132 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_132 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -ND2_Lyso_132 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_132 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_132 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_133 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_133 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_133 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_133 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CD1_Lyso_133 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CD2_Lyso_133 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_133 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_133 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_134 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_134 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_134 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_134 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_134 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_135 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_135 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_135 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_135 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_135 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_135 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_135 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_135 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_135 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_136 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_136 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_136 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - OG_Lyso_136 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_136 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_136 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_137 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_137 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_137 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_137 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_137 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_137 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_137 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_137 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_137 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_137 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_137 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_138 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_138 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_138 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NE1_Lyso_138 7 15.0067 0.0 A 0.000000e+00 1.506347e-06 -CE2_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE3_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ2_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ3_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CH2_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_138 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_138 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_139 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_139 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_139 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE1_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE2_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_139 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_139 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_139 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_140 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_140 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_140 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_140 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_140 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -ND2_Lyso_140 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_140 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_140 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_141 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_141 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_141 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_141 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_141 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OE1_Lyso_141 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -NE2_Lyso_141 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_141 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_141 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_142 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_142 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_142 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_142 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_142 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_142 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_142 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_143 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_143 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_143 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CG_Lyso_143 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - CD_Lyso_143 6 14.0270 0.0 A 0.000000e+00 1.193966e-05 - C_Lyso_143 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_143 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_144 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_144 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_144 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_144 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_144 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 -ND2_Lyso_144 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_144 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_144 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_145 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_145 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_145 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_145 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_145 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_145 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_145 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_145 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_145 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_145 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_145 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_146 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_146 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_146 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_146 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_146 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_147 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_147 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_147 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_147 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_147 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_147 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_147 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_147 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_147 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_148 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_148 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_148 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_148 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_148 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_148 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_148 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_148 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_148 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_148 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_148 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_149 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_149 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_149 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_149 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 -CG2_Lyso_149 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_149 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_149 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_150 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_150 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_150 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -CG1_Lyso_150 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 -CG2_Lyso_150 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - CD_Lyso_150 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_150 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_150 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_151 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_151 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_151 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_151 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_151 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_151 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_151 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_152 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_152 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_152 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_152 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_152 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_152 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_152 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_153 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_153 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_153 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_153 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_153 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_154 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_154 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_154 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_154 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_154 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NE_Lyso_154 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CZ_Lyso_154 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NH1_Lyso_154 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 -NH2_Lyso_154 7 16.0067 0.0 A 0.000000e+00 8.752940e-07 - C_Lyso_154 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_154 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_155 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_155 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_155 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_155 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_155 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_155 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_155 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_156 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_156 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - C_Lyso_156 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_156 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_157 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_157 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_157 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 -OG1_Lyso_157 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 -CG2_Lyso_157 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_157 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_157 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_158 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_158 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_158 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -NE1_Lyso_158 7 15.0067 0.0 A 0.000000e+00 1.506347e-06 -CE2_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE3_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ2_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CZ3_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CH2_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - C_Lyso_158 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_158 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_159 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_159 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_159 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_159 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -OD1_Lyso_159 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 -OD2_Lyso_159 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - C_Lyso_159 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_159 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_160 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_160 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_160 6 15.0350 0.0 A 0.000000e+00 8.595562e-06 - C_Lyso_160 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_160 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_161 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_161 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_161 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD1_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CD2_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE1_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 -CE2_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - CZ_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - OH_Lyso_161 8 16.9994 0.0 A 0.000000e+00 5.018430e-07 - C_Lyso_161 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O_Lyso_161 8 15.9994 0.0 A 0.000000e+00 2.631580e-07 - N_Lyso_162 7 15.0067 0.0 A 0.000000e+00 8.752940e-07 - CA_Lyso_162 6 13.0190 0.0 A 0.000000e+00 6.555574e-05 - CB_Lyso_162 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CG_Lyso_162 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CD_Lyso_162 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - CE_Lyso_162 6 14.0270 0.0 A 0.000000e+00 1.543890e-05 - NZ_Lyso_162 7 16.0067 0.0 A 0.000000e+00 2.596154e-06 - C_Lyso_162 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 - O1_Lyso_162 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - O2_Lyso_162 8 15.9994 0.0 A 0.000000e+00 1.724403e-07 - CG_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - CD1_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - CD2_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - CE1_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - CE2_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - CZ_BNZ_1 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 - -[ nonbond_params ] - ; ai aj type c6 c12 ; sigma epsilon probability rc_probability md_threshold rc_threshold rep cutoff same_chain source number_ai number_aj - CG_BNZ_1 N_Lyso_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1 - CG_BNZ_1 CA_Lyso_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 2 - N_Lyso_1 CD1_BNZ_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 2 - CG_BNZ_1 CB_Lyso_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 3 - N_Lyso_1 CD2_BNZ_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 3 - N_Lyso_1 CE1_BNZ_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 4 - CG_BNZ_1 CG_Lyso_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 4 - N_Lyso_1 CE2_BNZ_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 5 - CG_BNZ_1 SD_Lyso_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 1 5 - N_Lyso_1 SD_Lyso_1 1 0.000000e+00 3.088265e-05 ; 0.420865 -3.088265e-05 8.426596e-01 7.013514e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 1 5 - CG_BNZ_1 CE_Lyso_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 6 - N_Lyso_1 CE_Lyso_1 1 0.000000e+00 1.646502e-05 ; 0.399374 -1.646502e-05 1.410095e-01 3.173824e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1 6 - N_Lyso_1 CZ_BNZ_1 1 0.000000e+00 1.232797e-06 ; 0.321791 -1.232797e-06 1.094000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 6 - CG_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 7 - CG_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 8 - CG_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 10 - N_Lyso_1 CA_Lyso_2 1 0.000000e+00 7.551363e-06 ; 0.374256 -7.551363e-06 1.000000e+00 9.999492e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1 10 - CG_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 11 - N_Lyso_1 CB_Lyso_2 1 2.450189e-03 1.735418e-05 ; 0.438229 8.648389e-02 4.549690e-01 8.464932e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1 11 - CG_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 12 - N_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.198704e-06 ; 0.372767 -7.198704e-06 7.264540e-03 1.994570e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1 12 - CG_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 13 - N_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.726118e-07 ; 0.291254 -3.726118e-07 4.279075e-04 2.567332e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1 13 - CG_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 14 - N_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.939378e-06 ; 0.334173 -1.939378e-06 6.238696e-02 3.030268e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1 14 - CG_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 15 - CG_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 17 - CG_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 18 - CG_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 19 - CG_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 20 - CG_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 21 - CG_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 22 - CG_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 25 - CG_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 26 - CG_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 27 - CG_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 28 - CG_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 29 - CG_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 30 - CG_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 31 - CG_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 32 - CG_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 33 - CG_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 34 - CG_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 35 - CG_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 36 - CG_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 37 - CG_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 38 - N_Lyso_1 CB_Lyso_5 1 3.606467e-03 2.369681e-05 ; 0.432781 1.372190e-01 1.938697e-02 2.497450e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1 38 - CG_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 39 - N_Lyso_1 CG_Lyso_5 1 3.573495e-03 1.941268e-05 ; 0.419275 1.644527e-01 3.292297e-02 5.088925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1 39 - CG_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 40 - N_Lyso_1 CD_Lyso_5 1 1.499982e-03 2.248494e-06 ; 0.338299 2.501614e-01 1.743055e-01 4.991750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1 40 - CG_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 41 - N_Lyso_1 OE1_Lyso_5 1 2.959450e-04 9.110652e-08 ; 0.259850 2.403325e-01 1.439813e-01 2.675775e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1 41 - CG_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 42 - N_Lyso_1 OE2_Lyso_5 1 2.959450e-04 9.110652e-08 ; 0.259850 2.403325e-01 1.439813e-01 2.675775e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1 42 - CG_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 44 - CG_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 45 - CG_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 46 - CG_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 55 - CG_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 56 - CG_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 57 - CG_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 58 - CG_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 59 - CG_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 60 - CG_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 61 - CG_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 62 - CG_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 63 - CG_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 64 - CG_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 65 - CG_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 66 - CG_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 67 - CG_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 68 - CG_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 69 - CG_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 70 - CG_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 71 - CG_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 72 - CG_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 73 - CG_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 74 - CG_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 75 - CG_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 76 - CG_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 77 - CG_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 78 - CG_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 79 - CG_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 80 - CG_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 81 - CG_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 82 - CG_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 83 - CG_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 84 - CG_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 85 - CG_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 86 - CG_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 87 - CG_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 89 - CG_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 90 - CG_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 93 - CG_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 94 - CG_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 95 - CG_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 96 - CG_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 97 - CG_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 98 - CG_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 99 - CG_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 100 - CG_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 101 - CG_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 102 - CG_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 103 - CG_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 104 - CG_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 105 - CG_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 106 - CG_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 107 - CG_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 108 - CG_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 109 - CG_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 110 - CG_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 111 - CG_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 112 - CG_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 113 - CG_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 114 - CG_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 115 - CG_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 116 - CG_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 117 - CG_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 118 - CG_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 120 - CG_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 121 - CG_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 122 - CG_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 123 - CG_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 124 - CG_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 125 - CG_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 126 - CG_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 127 - CG_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 128 - CG_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 129 - CG_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 130 - CG_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 131 - CG_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 132 - CG_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 133 - CG_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 134 - CG_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 135 - CG_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 136 - CG_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 137 - CG_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 138 - CG_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 139 - CG_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 140 - CG_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 141 - CG_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 142 - CG_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 143 - CG_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 144 - CG_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 145 - CG_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 146 - CG_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 147 - CG_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 148 - CG_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 149 - CG_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 150 - CG_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 151 - CG_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 152 - CG_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 154 - CG_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 155 - CG_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 156 - CG_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 157 - CG_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 158 - CG_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 159 - CG_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 160 - CG_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 161 - CG_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 162 - CG_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 163 - CG_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 164 - CG_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 165 - CG_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 167 - CG_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 169 - CG_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 170 - CG_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 171 - CG_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 172 - CG_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 173 - CG_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 174 - CG_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 175 - CG_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 176 - CG_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 177 - CG_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 178 - CG_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 179 - CG_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 180 - CG_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 181 - CG_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 182 - CG_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 183 - CG_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 184 - CG_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 185 - CG_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 186 - CG_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 187 - CG_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 188 - CG_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 189 - CG_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 190 - CG_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 191 - CG_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 192 - CG_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 193 - CG_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 194 - CG_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 195 - CG_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 196 - CG_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 197 - CG_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 198 - CG_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 199 - CG_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 200 - CG_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 201 - CG_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 202 - CG_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 203 - CG_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 204 - CG_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 206 - CG_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 207 - CG_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 208 - CG_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 210 - CG_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 211 - CG_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 212 - CG_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 213 - CG_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 214 - CG_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 215 - CG_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 220 - CG_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 221 - CG_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 222 - CG_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 234 - CG_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 237 - CG_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 238 - CG_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 239 - CG_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 240 - CG_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 241 - CG_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 242 - CG_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 243 - CG_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 244 - CG_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 246 - CG_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 247 - CG_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 248 - CG_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 249 - CG_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 250 - CG_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 251 - CG_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 1 253 - CG_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 254 - CG_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 255 - CG_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 1 256 - CG_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 257 - CG_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 259 - CG_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 260 - CG_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 261 - CG_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 262 - CG_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 263 - CG_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 264 - CG_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 265 - CG_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 266 - CG_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 268 - CG_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 269 - CG_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 270 - CG_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 273 - CG_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 274 - CG_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 275 - CG_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 276 - CG_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 277 - CG_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 278 - CG_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 280 - CG_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 281 - CG_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 282 - CG_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 283 - CG_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 284 - CG_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 285 - CG_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 286 - CG_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 287 - CG_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 288 - CG_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 289 - CG_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 290 - CG_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 291 - CG_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 292 - CG_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 293 - CG_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 294 - CG_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 295 - CG_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 297 - CG_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 298 - CG_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 299 - CG_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 300 - CG_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 301 - CG_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 302 - CG_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 303 - CG_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 304 - CG_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 305 - CG_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 306 - CG_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 307 - CG_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 311 - CG_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 312 - CG_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 313 - CG_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 314 - CG_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 315 - CG_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 319 - CG_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 320 - CG_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 321 - CG_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 322 - CG_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 323 - CG_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 324 - CG_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 325 - CG_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 326 - CG_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 327 - CG_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 328 - CG_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 329 - CG_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 330 - CG_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 332 - CG_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 333 - CG_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 336 - CG_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 337 - CG_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 338 - CG_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 339 - CG_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 340 - CG_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 341 - CG_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 342 - CG_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 343 - CG_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 344 - CG_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 345 - CG_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 346 - CG_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 347 - CG_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 348 - CG_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 349 - CG_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 350 - CG_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 351 - CG_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 352 - CG_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 353 - CG_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 354 - CG_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 355 - CG_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 356 - CG_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 357 - CG_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 358 - CG_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 360 - CG_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 361 - CG_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 362 - CG_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 363 - CG_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 364 - CG_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 366 - CG_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 367 - CG_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 369 - CG_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 370 - CG_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 371 - CG_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 372 - CG_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 373 - CG_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 374 - CG_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 375 - CG_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 376 - CG_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 377 - CG_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 378 - CG_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 379 - CG_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 380 - CG_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 381 - CG_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 382 - CG_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 383 - CG_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 384 - CG_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 385 - CG_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 386 - CG_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 387 - CG_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 388 - CG_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 389 - CG_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 390 - CG_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 391 - CG_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 392 - CG_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 393 - CG_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 394 - CG_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 395 - CG_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 396 - CG_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 397 - CG_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 398 - CG_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 399 - CG_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 400 - CG_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 401 - CG_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 402 - CG_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 403 - CG_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 404 - CG_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 405 - CG_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 406 - CG_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 407 - CG_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 408 - CG_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 409 - CG_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 410 - CG_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 411 - CG_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 412 - CG_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 413 - CG_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 414 - CG_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 415 - CG_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 416 - CG_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 417 - CG_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 418 - CG_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 419 - CG_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 420 - CG_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 422 - CG_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 423 - CG_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 426 - CG_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 427 - CG_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 428 - CG_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 429 - CG_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 430 - CG_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 431 - CG_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 432 - CG_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 433 - CG_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 434 - CG_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 435 - CG_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 436 - CG_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 437 - CG_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 438 - CG_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 439 - CG_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 440 - CG_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 441 - CG_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 442 - CG_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 443 - CG_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 444 - CG_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 445 - CG_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 446 - CG_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 447 - CG_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 448 - CG_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 449 - CG_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 451 - CG_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 453 - CG_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 454 - CG_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 455 - CG_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 456 - CG_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 457 - CG_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 458 - CG_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 459 - CG_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 460 - CG_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 462 - CG_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 463 - CG_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 464 - CG_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 465 - CG_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 466 - CG_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 467 - CG_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 468 - CG_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 469 - CG_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 470 - CG_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 471 - CG_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 472 - CG_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 473 - CG_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 474 - CG_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 475 - CG_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 476 - CG_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 477 - CG_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 478 - CG_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 479 - CG_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 480 - CG_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 481 - CG_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 482 - CG_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 483 - CG_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 484 - CG_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 485 - CG_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 486 - CG_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 487 - CG_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 488 - CG_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 489 - CG_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 490 - CG_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 491 - CG_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 492 - CG_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 493 - CG_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 494 - CG_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 495 - CG_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 496 - CG_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 497 - CG_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 498 - CG_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 499 - CG_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 500 - CG_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 501 - CG_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 502 - CG_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 503 - CG_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 504 - CG_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 505 - CG_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 506 - CG_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 507 - CG_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 508 - CG_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 509 - CG_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 510 - CG_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 511 - CG_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 512 - CG_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 513 - CG_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 514 - CG_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 515 - CG_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 516 - CG_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 517 - CG_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 520 - CG_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 521 - CG_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 522 - CG_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 523 - CG_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 524 - CG_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 525 - CG_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 526 - CG_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 527 - CG_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 528 - CG_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 529 - CG_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 531 - CG_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 532 - CG_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 533 - CG_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 534 - CG_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 535 - CG_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 536 - CG_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 537 - CG_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 538 - CG_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 539 - CG_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 540 - CG_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 541 - CG_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 542 - CG_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 543 - CG_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 544 - CG_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 545 - CG_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 546 - CG_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 548 - CG_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 549 - CG_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 550 - CG_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 551 - CG_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 552 - CG_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 553 - CG_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 554 - CG_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 556 - CG_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 557 - CG_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 558 - CG_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 559 - CG_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 560 - CG_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 561 - CG_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 562 - CG_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 563 - CG_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 564 - CG_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 565 - CG_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 566 - CG_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 567 - CG_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 568 - CG_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 569 - CG_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 570 - CG_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 571 - CG_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 572 - CG_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 573 - CG_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 574 - CG_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 575 - CG_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 576 - CG_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 577 - CG_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 578 - CG_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 579 - CG_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 580 - CG_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 581 - CG_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 582 - CG_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 583 - CG_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 584 - CG_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 585 - CG_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 586 - CG_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 587 - CG_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 588 - CG_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 589 - CG_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 590 - CG_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 591 - CG_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 592 - CG_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 593 - CG_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 594 - CG_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 595 - CG_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 596 - CG_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 597 - CG_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 598 - CG_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 599 - CG_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 600 - CG_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 601 - CG_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 602 - CG_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 603 - CG_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 604 - CG_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 605 - CG_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 606 - CG_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 607 - CG_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 608 - CG_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 609 - CG_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 610 - CG_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 611 - CG_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 612 - CG_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 613 - CG_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 614 - CG_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 615 - CG_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 616 - CG_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 617 - CG_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 618 - CG_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 619 - CG_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 620 - CG_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 621 - CG_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 622 - CG_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 623 - CG_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 624 - CG_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 625 - CG_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 626 - CG_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 627 - CG_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 628 - CG_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 629 - CG_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 630 - CG_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 631 - CG_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 632 - CG_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 633 - CG_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 634 - CG_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 635 - CG_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 636 - CG_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 637 - CG_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 638 - CG_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 639 - CG_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 640 - CG_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 641 - CG_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 642 - CG_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 643 - CG_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 644 - CG_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 645 - CG_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 646 - CG_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 647 - CG_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 648 - CG_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 649 - CG_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 650 - CG_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 651 - CG_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 652 - CG_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 653 - CG_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 654 - CG_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 655 - CG_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 656 - CG_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 657 - CG_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 658 - CG_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 659 - CG_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 660 - CG_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 661 - CG_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 662 - CG_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 663 - CG_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 664 - CG_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 665 - CG_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 666 - CG_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 667 - CG_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 668 - CG_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 669 - CG_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 670 - CG_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 671 - CG_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 672 - CG_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 673 - CG_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 674 - CG_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 676 - CG_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 677 - CG_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 678 - CG_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 679 - CG_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 680 - CG_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 681 - CG_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 682 - CG_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 683 - CG_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 684 - CG_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 685 - CG_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 686 - CG_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 687 - CG_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 688 - CG_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 689 - CG_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 690 - CG_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 691 - CG_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 692 - CG_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 693 - CG_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 694 - CG_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 695 - CG_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 696 - CG_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 697 - CG_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 698 - CG_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 699 - CG_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 700 - CG_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 701 - CG_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 702 - CG_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 703 - CG_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 704 - CG_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 705 - CG_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 706 - CG_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 707 - CG_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 708 - CG_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 709 - CG_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 710 - CG_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 711 - CG_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 712 - CG_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 713 - CG_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 714 - CG_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 715 - CG_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 716 - CG_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 717 - CG_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 718 - CG_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 719 - CG_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 720 - CG_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 721 - CG_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 722 - CG_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 723 - CG_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 724 - CG_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 725 - CG_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 726 - CG_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 727 - CG_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 728 - CG_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 729 - CG_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 730 - CG_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 731 - CG_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 733 - CG_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 734 - CG_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 737 - CG_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 738 - CG_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 739 - CG_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 740 - CG_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 741 - CG_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 742 - CG_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 743 - CG_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 744 - CG_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 745 - CG_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 746 - CG_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 748 - CG_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 749 - CG_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 750 - CG_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 751 - CG_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 752 - CG_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 753 - CG_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 754 - CG_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 755 - CG_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 756 - CG_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 757 - CG_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 758 - CG_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 759 - CG_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 760 - CG_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 761 - CG_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 763 - CG_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 764 - CG_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 765 - CG_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 766 - CG_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 767 - CG_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 768 - CG_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 769 - CG_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 770 - CG_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 771 - CG_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 772 - CG_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 773 - CG_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 774 - CG_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 775 - CG_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 776 - CG_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 777 - CG_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 778 - CG_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 779 - CG_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 782 - CG_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 789 - CG_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 790 - CG_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 791 - CG_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 792 - CG_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 1 793 - CG_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 794 - CG_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 795 - CG_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 797 - CG_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 798 - CG_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 799 - CG_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 800 - CG_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 801 - CG_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 802 - CG_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 803 - CG_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 804 - CG_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 805 - CG_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 806 - CG_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 807 - CG_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 808 - CG_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 809 - CG_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 810 - CG_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 811 - CG_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 812 - CG_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 813 - CG_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 814 - CG_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 816 - CG_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 817 - CG_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 818 - CG_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 819 - CG_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 820 - CG_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 821 - CG_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 822 - CG_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 823 - CG_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 824 - CG_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 825 - CG_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 826 - CG_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 827 - CG_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 1 828 - CG_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 829 - CG_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 830 - CG_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 831 - CG_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 832 - CG_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 833 - CG_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 834 - CG_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 835 - CG_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 836 - CG_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 837 - CG_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 838 - CG_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 839 - CG_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 840 - CG_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 841 - CG_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 842 - CG_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 843 - CG_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 844 - CG_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 845 - CG_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 846 - CG_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 847 - CG_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 848 - CG_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 849 - CG_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 850 - CG_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 851 - CG_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 852 - CG_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 853 - CG_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 854 - CG_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 855 - CG_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 857 - CG_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 858 - CG_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 859 - CG_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 860 - CG_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 861 - CG_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 862 - CG_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 863 - CG_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 864 - CG_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 865 - CG_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 866 - CG_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 867 - CG_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 868 - CG_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 869 - CG_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 870 - CG_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 871 - CG_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 872 - CG_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 873 - CG_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 874 - CG_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 875 - CG_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 876 - CG_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 877 - CG_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 878 - CG_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 879 - CG_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 880 - CG_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 881 - CG_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 882 - CG_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 883 - CG_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 884 - CG_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 885 - CG_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 886 - CG_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 887 - CG_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 888 - CG_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 889 - CG_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 890 - CG_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 891 - CG_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 892 - CG_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 893 - CG_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 894 - CG_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 895 - CG_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 896 - CG_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 897 - CG_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 898 - CG_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 899 - CG_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 900 - CG_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 901 - CG_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 902 - CG_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 903 - CG_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 904 - CG_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 905 - CG_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 906 - CG_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 907 - CG_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 908 - CG_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 909 - CG_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 910 - CG_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 911 - CG_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 912 - CG_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 913 - CG_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 914 - CG_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 915 - CG_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 916 - CG_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 917 - CG_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 918 - CG_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 919 - CG_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 920 - CG_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 921 - CG_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 922 - CG_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 923 - CG_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 924 - CG_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 925 - CG_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 926 - CG_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 1 927 - CG_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 928 - CG_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 929 - CG_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 930 - CG_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 931 - CG_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 932 - CG_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 933 - CG_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 934 - CG_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 935 - CG_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 936 - CG_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 937 - CG_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 938 - CG_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 939 - CG_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 940 - CG_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 941 - CG_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 942 - CG_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 943 - CG_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 944 - CG_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 945 - CG_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 946 - CG_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 947 - CG_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 948 - CG_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 949 - CG_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 950 - CG_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 951 - CG_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 952 - CG_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 953 - CG_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 954 - CG_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 955 - CG_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 956 - CG_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 957 - CG_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 958 - CG_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 959 - CG_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 960 - CG_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 961 - CG_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 962 - CG_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 963 - CG_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 964 - CG_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 965 - CG_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 967 - CG_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 968 - CG_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 969 - CG_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 970 - CG_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 971 - CG_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 972 - CG_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 973 - CG_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 974 - CG_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 975 - CG_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 977 - CG_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 979 - CG_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 980 - CG_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 981 - CG_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 982 - CG_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 1 983 - CG_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 984 - CG_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 985 - CG_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 986 - CG_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 987 - CG_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 988 - CG_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 989 - CG_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 990 - CG_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 992 - CG_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 993 - CG_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 994 - CG_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 995 - CG_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 996 - CG_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 997 - CG_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 998 - CG_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 999 - CG_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1000 - CG_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1001 - CG_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1002 - CG_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1003 - CG_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1004 - CG_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1005 - CG_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1006 - CG_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1009 - CG_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1010 - CG_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1014 - CG_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1015 - CG_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1016 - CG_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1017 - CG_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1018 - CG_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1019 - CG_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1020 - CG_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1021 - CG_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1022 - CG_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1023 - CG_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1024 - CG_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1025 - CG_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1026 - CG_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1027 - CG_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1028 - CG_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1029 - CG_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1030 - CG_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1031 - CG_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1032 - CG_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1033 - CG_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1035 - CG_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1036 - CG_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1037 - CG_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1038 - CG_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1039 - CG_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1040 - CG_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1041 - CG_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1042 - CG_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1043 - CG_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1044 - CG_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1045 - CG_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1046 - CG_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1047 - CG_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1048 - CG_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1049 - CG_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1050 - CG_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1051 - CG_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1052 - CG_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1053 - CG_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1054 - CG_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1055 - CG_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1056 - CG_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1057 - CG_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1058 - CG_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1059 - CG_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1060 - CG_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1061 - CG_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1062 - CG_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1063 - CG_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1064 - CG_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1065 - CG_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1066 - CG_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1067 - CG_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1068 - CG_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1069 - CG_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1070 - CG_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1071 - CG_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1072 - CG_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1073 - CG_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1074 - CG_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1075 - CG_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1076 - CG_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1077 - CG_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 1 1078 - CG_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1079 - CG_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1080 - CG_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1083 - CG_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1084 - CG_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1085 - CG_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1089 - CG_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1090 - CG_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1091 - CG_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1092 - CG_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1093 - CG_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1094 - CG_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1095 - CG_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1096 - CG_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1097 - CG_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1098 - CG_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1099 - CG_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1100 - CG_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1101 - CG_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1102 - CG_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1103 - CG_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1104 - CG_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1105 - CG_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1106 - CG_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1107 - CG_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1108 - CG_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1109 - CG_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1110 - CG_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1111 - CG_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1112 - CG_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1113 - CG_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1114 - CG_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1115 - CG_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1116 - CG_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1117 - CG_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1118 - CG_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1119 - CG_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1120 - CG_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1123 - CG_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 1124 - CG_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 1125 - CG_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 1 1126 - CG_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1127 - CG_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1128 - CG_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1129 - CG_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1130 - CG_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1131 - CG_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1132 - CG_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1133 - CG_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1134 - CG_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1135 - CG_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1136 - CG_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1137 - CG_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1138 - CG_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1139 - CG_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1140 - CG_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1141 - CG_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1143 - CG_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1149 - CG_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1150 - CG_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1151 - CG_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1152 - CG_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1153 - CG_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1154 - CG_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1155 - CG_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1156 - CG_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1157 - CG_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1158 - CG_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1159 - CG_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1160 - CG_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1161 - CG_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1162 - CG_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1163 - CG_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1164 - CG_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1165 - CG_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1166 - CG_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1167 - CG_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1168 - CG_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1169 - CG_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1170 - CG_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1172 - CG_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1174 - CG_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1175 - CG_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1176 - CG_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1178 - CG_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1179 - CG_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1181 - CG_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1182 - CG_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1183 - CG_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1184 - CG_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1185 - CG_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1186 - CG_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1187 - CG_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1188 - CG_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1189 - CG_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1190 - CG_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1191 - CG_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1192 - CG_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1197 - CG_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1199 - CG_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1200 - CG_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1201 - CG_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1202 - CG_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1203 - CG_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1204 - CG_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1205 - CG_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1206 - CG_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1207 - CG_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1208 - CG_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1209 - CG_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1210 - CG_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1211 - CG_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1212 - CG_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1213 - CG_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1214 - CG_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1215 - CG_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1216 - CG_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1217 - CG_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1218 - CG_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1219 - CG_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1220 - CG_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1222 - CG_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1223 - CG_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1224 - CG_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1226 - CG_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1227 - CG_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1228 - CG_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1230 - CG_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1231 - CG_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1232 - CG_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1233 - CG_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1236 - CG_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1237 - N_Lyso_1 CA_Lyso_158 1 0.000000e+00 1.249740e-05 ; 0.390303 -1.249740e-05 1.516000e-05 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 1 1237 - CG_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1238 - N_Lyso_1 CB_Lyso_158 1 2.678083e-03 1.294581e-05 ; 0.411198 1.385029e-01 1.635905e-03 2.719050e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 1 1238 - CG_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1239 - N_Lyso_1 CG_Lyso_158 1 2.217270e-03 3.568051e-06 ; 0.342322 3.444657e-01 2.595997e-03 2.499725e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1239 - CG_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1240 - N_Lyso_1 CD1_Lyso_158 1 1.033255e-02 2.036444e-05 ; 0.354088 1.310637e+00 2.264988e-02 3.480450e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1240 - N_Lyso_1 CD2_Lyso_158 1 0.000000e+00 1.564162e-06 ; 0.328239 -1.564162e-06 9.341300e-04 2.500775e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1241 - CG_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 1 1242 - N_Lyso_1 NE1_Lyso_158 1 5.521813e-03 5.939125e-06 ; 0.320091 1.283456e+00 2.131079e-02 5.636075e-04 0.001403 0.001199 1.148258e-06 0.463843 True md_ensemble 1 1242 - CG_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1243 - N_Lyso_1 CE2_Lyso_158 1 2.769297e-03 5.536841e-06 ; 0.354935 3.462717e-01 2.606530e-03 4.107175e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1243 - CG_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1244 - N_Lyso_1 CE3_Lyso_158 1 0.000000e+00 2.248663e-06 ; 0.338320 -2.248663e-06 4.411750e-05 4.378875e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1244 - CG_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1245 - N_Lyso_1 CZ2_Lyso_158 1 0.000000e+00 1.670541e-06 ; 0.330044 -1.670541e-06 5.812500e-04 2.900000e-06 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 1 1245 - CG_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1247 - CG_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1248 - CG_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1249 - CG_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1250 - CG_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1251 - CG_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1252 - CG_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1253 - CG_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1254 - CG_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1255 - CG_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1256 - CG_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1257 - CG_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1258 - CG_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1259 - CG_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 1 1260 - CG_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1261 - CG_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1262 - CG_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1263 - CG_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1264 - CG_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1265 - CG_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1266 - CG_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1267 - CG_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1268 - CG_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1269 - CG_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1270 - CG_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 1 1272 - CG_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1273 - CG_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 1 1274 - CG_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 1 1275 - CG_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 1 1276 - CG_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1277 - CG_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1278 - N_Lyso_1 CG_Lyso_162 1 0.000000e+00 4.363227e-06 ; 0.357534 -4.363227e-06 3.410950e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 1 1278 - CG_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1279 - N_Lyso_1 CD_Lyso_162 1 4.993325e-03 3.612441e-05 ; 0.439780 1.725515e-01 1.765677e-03 5.416175e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 1 1279 - CG_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 1 1280 - N_Lyso_1 CE_Lyso_162 1 1.703544e-02 1.186808e-04 ; 0.437023 6.113166e-01 5.299660e-03 1.345887e-03 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 1 1280 - CG_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 1 1281 - N_Lyso_1 NZ_Lyso_162 1 0.000000e+00 1.933396e-05 ; 0.404756 -1.933396e-05 1.490425e-03 2.249717e-03 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 1 1281 - CG_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 1 1282 - CG_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1283 - N_Lyso_1 O1_Lyso_162 1 0.000000e+00 7.400398e-07 ; 0.308393 -7.400398e-07 2.727500e-06 2.512850e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 1 1283 - CG_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 1 1284 - N_Lyso_1 O2_Lyso_162 1 0.000000e+00 7.400398e-07 ; 0.308393 -7.400398e-07 2.727500e-06 5.001725e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 1 1284 - CA_Lyso_1 CD1_BNZ_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 2 - CA_Lyso_1 CD2_BNZ_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 3 - CD1_BNZ_1 CB_Lyso_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 3 - CA_Lyso_1 CE1_BNZ_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 4 - CD1_BNZ_1 CG_Lyso_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 4 - CA_Lyso_1 CE2_BNZ_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 5 - CD1_BNZ_1 SD_Lyso_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 2 5 - CA_Lyso_1 CE_Lyso_1 1 0.000000e+00 1.142130e-05 ; 0.387385 -1.142130e-05 9.999928e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 2 6 - CA_Lyso_1 CZ_BNZ_1 1 0.000000e+00 6.401498e-06 ; 0.369139 -6.401498e-06 2.472000e-03 6.900000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 6 - CD1_BNZ_1 CE_Lyso_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 6 - CD1_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 7 - CD1_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 8 - CD1_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 10 - CA_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.909590e-05 ; 0.404338 -1.909590e-05 9.999921e-01 9.999992e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 2 11 - CD1_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 11 - CA_Lyso_1 CG_Lyso_2 1 0.000000e+00 1.130011e-05 ; 0.387041 -1.130011e-05 9.976643e-01 7.093069e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 2 12 - CD1_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 12 - CA_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.195492e-05 ; 0.388862 -1.195492e-05 5.283484e-01 3.904946e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 2 13 - CD1_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 13 - CA_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.055598e-05 ; 0.384850 -1.055598e-05 6.177653e-01 3.951513e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 2 14 - CD1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 14 - CA_Lyso_1 C_Lyso_2 1 0.000000e+00 2.531123e-05 ; 0.413945 -2.531123e-05 1.000000e+00 9.999839e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 2 15 - CD1_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 15 - CA_Lyso_1 O_Lyso_2 1 0.000000e+00 8.657257e-06 ; 0.378543 -8.657257e-06 9.834738e-01 6.939621e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 2 16 - CA_Lyso_1 N_Lyso_3 1 0.000000e+00 1.228114e-05 ; 0.389735 -1.228114e-05 3.570250e-05 4.682176e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 2 17 - CD1_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 17 - CA_Lyso_1 CA_Lyso_3 1 0.000000e+00 9.987196e-05 ; 0.464109 -9.987196e-05 3.514750e-05 4.424245e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 2 18 - CD1_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 18 - CD1_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 19 - CD1_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 20 - CD1_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 21 - CD1_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 22 - CD1_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 25 - CD1_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 26 - CD1_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 27 - CD1_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 28 - CD1_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 29 - CD1_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 30 - CD1_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 31 - CD1_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 32 - CD1_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 33 - CD1_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 34 - CD1_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 35 - CA_Lyso_1 N_Lyso_5 1 0.000000e+00 1.166695e-05 ; 0.388073 -1.166695e-05 3.781250e-05 1.818500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 2 36 - CD1_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 36 - CA_Lyso_1 CA_Lyso_5 1 3.285424e-02 8.533566e-04 ; 0.544197 3.162222e-01 6.297906e-01 4.368675e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 2 37 - CD1_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 37 - CA_Lyso_1 CB_Lyso_5 1 8.958462e-03 5.907036e-05 ; 0.433035 3.396545e-01 9.933043e-01 7.203650e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 2 38 - CD1_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 38 - CA_Lyso_1 CG_Lyso_5 1 1.143302e-02 9.929464e-05 ; 0.453378 3.291064e-01 8.946795e-01 1.487155e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 2 39 - CD1_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 39 - CA_Lyso_1 CD_Lyso_5 1 2.707335e-03 6.272296e-06 ; 0.363759 2.921443e-01 5.131190e-01 1.750060e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 2 40 - CD1_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 40 - CA_Lyso_1 OE1_Lyso_5 1 4.492784e-04 1.766227e-07 ; 0.270659 2.857094e-01 3.479485e-01 1.307150e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 2 41 - CD1_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 41 - CA_Lyso_1 OE2_Lyso_5 1 4.492784e-04 1.766227e-07 ; 0.270659 2.857094e-01 3.479485e-01 1.307150e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 2 42 - CD1_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 42 - CA_Lyso_1 C_Lyso_5 1 0.000000e+00 1.465942e-05 ; 0.395527 -1.465942e-05 5.957200e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 2 43 - CD1_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 44 - CA_Lyso_1 N_Lyso_6 1 0.000000e+00 1.020549e-05 ; 0.383769 -1.020549e-05 1.353950e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 2 45 - CD1_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 45 - CD1_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 46 - CA_Lyso_1 CB_Lyso_6 1 0.000000e+00 3.683238e-05 ; 0.427090 -3.683238e-05 4.739500e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 2 47 - CA_Lyso_1 CG_Lyso_6 1 0.000000e+00 4.455420e-05 ; 0.433918 -4.455420e-05 9.523750e-05 2.543125e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 2 48 - CD1_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 55 - CD1_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 56 - CD1_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 57 - CD1_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 58 - CD1_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 59 - CD1_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 60 - CD1_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 61 - CD1_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 62 - CD1_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 63 - CD1_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 64 - CD1_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 65 - CD1_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 66 - CD1_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 67 - CD1_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 68 - CD1_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 69 - CD1_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 70 - CD1_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 71 - CD1_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 72 - CD1_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 73 - CD1_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 74 - CD1_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 75 - CD1_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 76 - CD1_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 77 - CD1_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 78 - CD1_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 79 - CD1_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 80 - CD1_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 81 - CD1_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 82 - CD1_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 83 - CD1_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 84 - CD1_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 85 - CD1_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 86 - CD1_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 87 - CD1_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 89 - CD1_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 90 - CD1_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 93 - CD1_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 94 - CD1_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 95 - CD1_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 96 - CD1_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 97 - CD1_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 98 - CD1_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 99 - CD1_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 100 - CD1_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 101 - CD1_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 102 - CD1_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 103 - CD1_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 104 - CD1_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 105 - CD1_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 106 - CD1_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 107 - CD1_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 108 - CD1_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 109 - CD1_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 110 - CD1_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 111 - CD1_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 112 - CD1_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 113 - CD1_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 114 - CD1_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 115 - CD1_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 116 - CD1_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 117 - CD1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 118 - CD1_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 120 - CD1_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 121 - CD1_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 122 - CD1_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 123 - CD1_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 124 - CD1_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 125 - CD1_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 126 - CD1_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 127 - CD1_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 128 - CD1_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 129 - CD1_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 130 - CD1_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 131 - CD1_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 132 - CD1_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 133 - CD1_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 134 - CD1_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 135 - CD1_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 136 - CD1_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 137 - CD1_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 138 - CD1_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 139 - CD1_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 140 - CD1_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 141 - CD1_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 142 - CD1_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 143 - CD1_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 144 - CD1_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 145 - CD1_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 146 - CD1_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 147 - CD1_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 148 - CD1_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 149 - CD1_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 150 - CD1_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 151 - CD1_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 152 - CD1_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 154 - CD1_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 155 - CD1_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 156 - CD1_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 157 - CD1_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 158 - CD1_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 159 - CD1_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 160 - CD1_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 161 - CD1_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 162 - CD1_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 163 - CD1_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 164 - CD1_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 165 - CD1_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 167 - CD1_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 169 - CD1_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 170 - CD1_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 171 - CD1_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 172 - CD1_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 173 - CD1_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 174 - CD1_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 175 - CD1_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 176 - CD1_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 177 - CD1_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 178 - CD1_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 179 - CD1_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 180 - CD1_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 181 - CD1_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 182 - CD1_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 183 - CD1_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 184 - CD1_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 185 - CD1_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 186 - CD1_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 187 - CD1_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 188 - CD1_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 189 - CD1_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 190 - CD1_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 191 - CD1_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 192 - CD1_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 193 - CD1_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 194 - CD1_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 195 - CD1_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 196 - CD1_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 197 - CD1_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 198 - CD1_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 199 - CD1_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 200 - CD1_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 201 - CD1_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 202 - CD1_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 203 - CD1_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 204 - CD1_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 206 - CD1_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 207 - CD1_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 208 - CD1_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 210 - CD1_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 211 - CD1_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 212 - CD1_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 213 - CD1_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 214 - CD1_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 215 - CD1_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 220 - CD1_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 221 - CD1_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 222 - CD1_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 234 - CD1_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 237 - CD1_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 238 - CD1_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 239 - CD1_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 240 - CD1_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 241 - CD1_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 242 - CD1_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 243 - CD1_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 244 - CD1_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 246 - CD1_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 247 - CD1_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 248 - CD1_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 249 - CD1_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 250 - CD1_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 251 - CD1_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 2 253 - CD1_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 254 - CD1_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 255 - CD1_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 2 256 - CD1_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 257 - CD1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 259 - CD1_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 260 - CD1_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 261 - CD1_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 262 - CD1_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 263 - CD1_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 264 - CD1_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 265 - CD1_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 266 - CD1_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 268 - CD1_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 269 - CD1_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 270 - CD1_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 273 - CD1_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 274 - CD1_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 275 - CD1_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 276 - CD1_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 277 - CD1_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 278 - CD1_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 280 - CD1_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 281 - CD1_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 282 - CD1_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 283 - CD1_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 284 - CD1_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 285 - CD1_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 286 - CD1_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 287 - CD1_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 288 - CD1_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 289 - CD1_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 290 - CD1_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 291 - CD1_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 292 - CD1_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 293 - CD1_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 294 - CD1_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 295 - CD1_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 297 - CD1_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 298 - CD1_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 299 - CD1_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 300 - CD1_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 301 - CD1_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 302 - CD1_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 303 - CD1_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 304 - CD1_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 305 - CD1_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 306 - CD1_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 307 - CD1_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 311 - CD1_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 312 - CD1_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 313 - CD1_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 314 - CD1_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 315 - CD1_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 319 - CD1_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 320 - CD1_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 321 - CD1_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 322 - CD1_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 323 - CD1_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 324 - CD1_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 325 - CD1_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 326 - CD1_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 327 - CD1_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 328 - CD1_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 329 - CD1_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 330 - CD1_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 332 - CD1_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 333 - CD1_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 336 - CD1_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 337 - CD1_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 338 - CD1_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 339 - CD1_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 340 - CD1_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 341 - CD1_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 342 - CD1_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 343 - CD1_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 344 - CD1_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 345 - CD1_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 346 - CD1_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 347 - CD1_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 348 - CD1_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 349 - CD1_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 350 - CD1_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 351 - CD1_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 352 - CD1_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 353 - CD1_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 354 - CD1_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 355 - CD1_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 356 - CD1_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 357 - CD1_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 358 - CD1_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 360 - CD1_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 361 - CD1_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 362 - CD1_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 363 - CD1_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 364 - CD1_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 366 - CD1_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 367 - CD1_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 369 - CD1_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 370 - CD1_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 371 - CD1_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 372 - CD1_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 373 - CD1_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 374 - CD1_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 375 - CD1_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 376 - CD1_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 377 - CD1_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 378 - CD1_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 379 - CD1_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 380 - CD1_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 381 - CD1_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 382 - CD1_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 383 - CD1_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 384 - CD1_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 385 - CD1_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 386 - CD1_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 387 - CD1_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 388 - CD1_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 389 - CD1_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 390 - CD1_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 391 - CD1_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 392 - CD1_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 393 - CD1_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 394 - CD1_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 395 - CD1_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 396 - CD1_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 397 - CD1_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 398 - CD1_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 399 - CD1_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 400 - CD1_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 401 - CD1_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 402 - CD1_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 403 - CD1_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 404 - CD1_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 405 - CD1_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 406 - CD1_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 407 - CD1_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 408 - CD1_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 409 - CD1_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 410 - CD1_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 411 - CD1_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 412 - CD1_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 413 - CD1_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 414 - CD1_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 415 - CD1_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 416 - CD1_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 417 - CD1_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 418 - CD1_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 419 - CD1_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 420 - CD1_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 422 - CD1_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 423 - CD1_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 426 - CD1_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 427 - CD1_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 428 - CD1_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 429 - CD1_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 430 - CD1_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 431 - CD1_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 432 - CD1_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 433 - CD1_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 434 - CD1_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 435 - CD1_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 436 - CD1_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 437 - CD1_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 438 - CD1_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 439 - CD1_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 440 - CD1_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 441 - CD1_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 442 - CD1_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 443 - CD1_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 444 - CD1_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 445 - CD1_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 446 - CD1_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 447 - CD1_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 448 - CD1_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 449 - CD1_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 451 - CD1_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 453 - CD1_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 454 - CD1_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 455 - CD1_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 456 - CD1_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 457 - CD1_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 458 - CD1_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 459 - CD1_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 460 - CD1_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 462 - CD1_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 463 - CD1_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 464 - CD1_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 465 - CD1_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 466 - CD1_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 467 - CD1_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 468 - CD1_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 469 - CD1_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 470 - CD1_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 471 - CD1_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 472 - CD1_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 473 - CD1_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 474 - CD1_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 475 - CD1_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 476 - CD1_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 477 - CD1_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 478 - CD1_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 479 - CD1_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 480 - CD1_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 481 - CD1_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 482 - CD1_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 483 - CD1_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 484 - CD1_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 485 - CD1_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 486 - CD1_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 487 - CD1_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 488 - CD1_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 489 - CD1_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 490 - CD1_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 491 - CD1_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 492 - CD1_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 493 - CD1_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 494 - CD1_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 495 - CD1_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 496 - CD1_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 497 - CD1_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 498 - CD1_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 499 - CD1_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 500 - CD1_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 501 - CD1_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 502 - CD1_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 503 - CD1_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 504 - CD1_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 505 - CD1_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 506 - CD1_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 507 - CD1_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 508 - CD1_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 509 - CD1_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 510 - CD1_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 511 - CD1_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 512 - CD1_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 513 - CD1_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 514 - CD1_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 515 - CD1_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 516 - CD1_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 517 - CD1_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 520 - CD1_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 521 - CD1_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 522 - CD1_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 523 - CD1_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 524 - CD1_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 525 - CD1_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 526 - CD1_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 527 - CD1_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 528 - CD1_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 529 - CD1_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 531 - CD1_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 532 - CD1_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 533 - CD1_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 534 - CD1_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 535 - CD1_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 536 - CD1_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 537 - CD1_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 538 - CD1_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 539 - CD1_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 540 - CD1_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 541 - CD1_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 542 - CD1_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 543 - CD1_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 544 - CD1_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 545 - CD1_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 546 - CD1_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 548 - CD1_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 549 - CD1_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 550 - CD1_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 551 - CD1_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 552 - CD1_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 553 - CD1_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 554 - CD1_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 556 - CD1_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 557 - CD1_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 558 - CD1_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 559 - CD1_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 560 - CD1_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 561 - CD1_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 562 - CD1_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 563 - CD1_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 564 - CD1_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 565 - CD1_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 566 - CD1_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 567 - CD1_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 568 - CD1_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 569 - CD1_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 570 - CD1_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 571 - CD1_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 572 - CD1_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 573 - CD1_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 574 - CD1_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 575 - CD1_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 576 - CD1_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 577 - CD1_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 578 - CD1_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 579 - CD1_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 580 - CD1_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 581 - CD1_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 582 - CD1_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 583 - CD1_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 584 - CD1_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 585 - CD1_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 586 - CD1_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 587 - CD1_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 588 - CD1_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 589 - CD1_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 590 - CD1_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 591 - CD1_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 592 - CD1_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 593 - CD1_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 594 - CD1_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 595 - CD1_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 596 - CD1_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 597 - CD1_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 598 - CD1_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 599 - CD1_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 600 - CD1_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 601 - CD1_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 602 - CD1_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 603 - CD1_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 604 - CD1_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 605 - CD1_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 606 - CD1_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 607 - CD1_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 608 - CD1_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 609 - CD1_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 610 - CD1_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 611 - CD1_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 612 - CD1_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 613 - CD1_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 614 - CD1_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 615 - CD1_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 616 - CD1_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 617 - CD1_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 618 - CD1_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 619 - CD1_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 620 - CD1_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 621 - CD1_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 622 - CD1_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 623 - CD1_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 624 - CD1_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 625 - CD1_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 626 - CD1_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 627 - CD1_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 628 - CD1_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 629 - CD1_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 630 - CD1_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 631 - CD1_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 632 - CD1_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 633 - CD1_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 634 - CD1_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 635 - CD1_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 636 - CD1_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 637 - CD1_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 638 - CD1_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 639 - CD1_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 640 - CD1_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 641 - CD1_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 642 - CD1_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 643 - CD1_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 644 - CD1_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 645 - CD1_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 646 - CD1_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 647 - CD1_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 648 - CD1_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 649 - CD1_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 650 - CD1_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 651 - CD1_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 652 - CD1_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 653 - CD1_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 654 - CD1_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 655 - CD1_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 656 - CD1_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 657 - CD1_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 658 - CD1_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 659 - CD1_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 660 - CD1_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 661 - CD1_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 662 - CD1_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 663 - CD1_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 664 - CD1_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 665 - CD1_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 666 - CD1_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 667 - CD1_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 668 - CD1_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 669 - CD1_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 670 - CD1_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 671 - CD1_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 672 - CD1_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 673 - CD1_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 674 - CD1_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 676 - CD1_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 677 - CD1_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 678 - CD1_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 679 - CD1_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 680 - CD1_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 681 - CD1_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 682 - CD1_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 683 - CD1_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 684 - CD1_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 685 - CD1_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 686 - CD1_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 687 - CD1_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 688 - CD1_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 689 - CD1_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 690 - CD1_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 691 - CD1_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 692 - CD1_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 693 - CD1_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 694 - CD1_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 695 - CD1_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 696 - CD1_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 697 - CD1_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 698 - CD1_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 699 - CD1_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 700 - CD1_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 701 - CD1_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 702 - CD1_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 703 - CD1_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 704 - CD1_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 705 - CD1_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 706 - CD1_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 707 - CD1_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 708 - CD1_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 709 - CD1_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 710 - CD1_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 711 - CD1_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 712 - CD1_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 713 - CD1_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 714 - CD1_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 715 - CD1_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 716 - CD1_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 717 - CD1_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 718 - CD1_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 719 - CD1_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 720 - CD1_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 721 - CD1_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 722 - CD1_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 723 - CD1_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 724 - CD1_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 725 - CD1_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 726 - CD1_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 727 - CD1_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 728 - CD1_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 729 - CD1_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 730 - CD1_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 731 - CD1_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 733 - CD1_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 734 - CD1_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 737 - CD1_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 738 - CD1_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 739 - CD1_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 740 - CD1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 741 - CD1_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 742 - CD1_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 743 - CD1_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 744 - CD1_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 745 - CD1_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 746 - CD1_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 748 - CD1_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 749 - CD1_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 750 - CD1_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 751 - CD1_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 752 - CD1_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 753 - CD1_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 754 - CD1_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 755 - CD1_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 756 - CD1_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 757 - CD1_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 758 - CD1_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 759 - CD1_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 760 - CD1_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 761 - CD1_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 763 - CD1_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 764 - CD1_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 765 - CD1_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 766 - CD1_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 767 - CD1_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 768 - CD1_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 769 - CD1_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 770 - CD1_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 771 - CD1_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 772 - CD1_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 773 - CD1_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 774 - CD1_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 775 - CD1_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 776 - CD1_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 777 - CD1_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 778 - CD1_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 779 - CD1_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 782 - CD1_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 789 - CD1_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 790 - CD1_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 791 - CD1_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 792 - CD1_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 2 793 - CD1_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 794 - CD1_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 795 - CD1_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 797 - CD1_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 798 - CD1_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 799 - CD1_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 800 - CD1_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 801 - CD1_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 802 - CD1_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 803 - CD1_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 804 - CD1_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 805 - CD1_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 806 - CD1_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 807 - CD1_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 808 - CD1_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 809 - CD1_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 810 - CD1_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 811 - CD1_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 812 - CD1_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 813 - CD1_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 814 - CD1_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 816 - CD1_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 817 - CD1_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 818 - CD1_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 819 - CD1_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 820 - CD1_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 821 - CD1_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 822 - CD1_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 823 - CD1_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 824 - CD1_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 825 - CD1_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 826 - CD1_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 827 - CD1_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 2 828 - CD1_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 829 - CD1_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 830 - CD1_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 831 - CD1_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 832 - CD1_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 833 - CD1_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 834 - CD1_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 835 - CD1_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 836 - CD1_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 837 - CD1_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 838 - CD1_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 839 - CD1_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 840 - CD1_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 841 - CD1_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 842 - CD1_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 843 - CD1_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 844 - CD1_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 845 - CD1_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 846 - CD1_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 847 - CD1_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 848 - CD1_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 849 - CD1_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 850 - CD1_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 851 - CD1_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 852 - CD1_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 853 - CD1_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 854 - CD1_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 855 - CD1_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 857 - CD1_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 858 - CD1_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 859 - CD1_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 860 - CD1_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 861 - CD1_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 862 - CD1_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 863 - CD1_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 864 - CD1_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 865 - CD1_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 866 - CD1_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 867 - CD1_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 868 - CD1_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 869 - CD1_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 870 - CD1_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 871 - CD1_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 872 - CD1_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 873 - CD1_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 874 - CD1_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 875 - CD1_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 876 - CD1_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 877 - CD1_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 878 - CD1_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 879 - CD1_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 880 - CD1_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 881 - CD1_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 882 - CD1_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 883 - CD1_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 884 - CD1_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 885 - CD1_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 886 - CD1_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 887 - CD1_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 888 - CD1_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 889 - CD1_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 890 - CD1_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 891 - CD1_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 892 - CD1_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 893 - CD1_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 894 - CD1_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 895 - CD1_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 896 - CD1_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 897 - CD1_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 898 - CD1_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 899 - CD1_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 900 - CD1_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 901 - CD1_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 902 - CD1_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 903 - CD1_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 904 - CD1_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 905 - CD1_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 906 - CD1_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 907 - CD1_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 908 - CD1_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 909 - CD1_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 910 - CD1_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 911 - CD1_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 912 - CD1_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 913 - CD1_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 914 - CD1_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 915 - CD1_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 916 - CD1_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 917 - CD1_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 918 - CD1_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 919 - CD1_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 920 - CD1_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 921 - CD1_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 922 - CD1_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 923 - CD1_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 924 - CD1_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 925 - CD1_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 926 - CD1_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 2 927 - CD1_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 928 - CD1_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 929 - CD1_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 930 - CD1_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 931 - CD1_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 932 - CD1_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 933 - CD1_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 934 - CD1_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 935 - CD1_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 936 - CD1_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 937 - CD1_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 938 - CD1_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 939 - CD1_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 940 - CD1_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 941 - CD1_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 942 - CD1_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 943 - CD1_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 944 - CD1_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 945 - CD1_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 946 - CD1_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 947 - CD1_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 948 - CD1_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 949 - CD1_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 950 - CD1_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 951 - CD1_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 952 - CD1_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 953 - CD1_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 954 - CD1_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 955 - CD1_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 956 - CD1_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 957 - CD1_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 958 - CD1_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 959 - CD1_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 960 - CD1_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 961 - CD1_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 962 - CD1_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 963 - CD1_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 964 - CD1_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 965 - CD1_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 967 - CD1_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 968 - CD1_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 969 - CD1_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 970 - CD1_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 971 - CD1_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 972 - CD1_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 973 - CD1_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 974 - CD1_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 975 - CD1_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 977 - CD1_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 979 - CD1_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 980 - CD1_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 981 - CD1_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 982 - CD1_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 2 983 - CD1_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 984 - CD1_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 985 - CD1_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 986 - CD1_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 987 - CD1_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 988 - CD1_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 989 - CD1_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 990 - CD1_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 992 - CD1_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 993 - CD1_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 994 - CD1_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 995 - CD1_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 996 - CD1_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 997 - CD1_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 998 - CD1_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 999 - CD1_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1000 - CD1_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1001 - CD1_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1002 - CD1_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1003 - CD1_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1004 - CD1_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1005 - CD1_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1006 - CD1_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1009 - CD1_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1010 - CD1_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1014 - CD1_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1015 - CD1_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1016 - CD1_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1017 - CD1_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1018 - CD1_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1019 - CD1_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1020 - CD1_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1021 - CD1_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1022 - CD1_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1023 - CD1_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1024 - CD1_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1025 - CD1_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1026 - CD1_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1027 - CD1_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1028 - CD1_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1029 - CD1_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1030 - CD1_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1031 - CD1_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1032 - CD1_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1033 - CD1_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1035 - CD1_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1036 - CD1_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1037 - CD1_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1038 - CD1_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1039 - CD1_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1040 - CD1_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1041 - CD1_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1042 - CD1_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1043 - CD1_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1044 - CD1_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1045 - CD1_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1046 - CD1_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1047 - CD1_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1048 - CD1_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1049 - CD1_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1050 - CD1_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1051 - CD1_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1052 - CD1_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1053 - CD1_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1054 - CD1_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1055 - CD1_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1056 - CD1_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1057 - CD1_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1058 - CD1_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1059 - CD1_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1060 - CD1_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1061 - CD1_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1062 - CD1_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1063 - CD1_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1064 - CD1_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1065 - CD1_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1066 - CD1_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1067 - CD1_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1068 - CD1_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1069 - CD1_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1070 - CD1_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1071 - CD1_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1072 - CD1_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1073 - CD1_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1074 - CD1_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1075 - CD1_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1076 - CD1_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1077 - CD1_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 2 1078 - CD1_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1079 - CD1_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1080 - CD1_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1083 - CD1_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1084 - CD1_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1085 - CD1_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1089 - CD1_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1090 - CD1_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1091 - CD1_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1092 - CD1_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1093 - CD1_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1094 - CD1_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1095 - CD1_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1096 - CD1_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1097 - CD1_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1098 - CD1_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1099 - CD1_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1100 - CD1_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1101 - CD1_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1102 - CD1_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1103 - CD1_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1104 - CD1_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1105 - CD1_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1106 - CD1_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1107 - CD1_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1108 - CD1_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1109 - CD1_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1110 - CD1_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1111 - CD1_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1112 - CD1_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1113 - CD1_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1114 - CD1_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1115 - CD1_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1116 - CD1_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1117 - CD1_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1118 - CD1_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1119 - CD1_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1120 - CD1_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1123 - CD1_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 1124 - CD1_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 1125 - CD1_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 2 1126 - CD1_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1127 - CD1_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1128 - CD1_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1129 - CD1_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1130 - CD1_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1131 - CD1_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1132 - CD1_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1133 - CD1_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1134 - CD1_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1135 - CD1_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1136 - CD1_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1137 - CD1_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1138 - CD1_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1139 - CD1_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1140 - CD1_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1141 - CD1_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1143 - CD1_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1149 - CD1_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1150 - CD1_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1151 - CD1_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1152 - CD1_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1153 - CD1_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1154 - CD1_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1155 - CD1_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1156 - CD1_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1157 - CD1_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1158 - CD1_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1159 - CD1_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1160 - CD1_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1161 - CD1_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1162 - CD1_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1163 - CD1_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1164 - CD1_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1165 - CD1_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1166 - CD1_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1167 - CD1_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1168 - CD1_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1169 - CD1_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1170 - CD1_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1172 - CD1_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1174 - CD1_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1175 - CD1_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1176 - CD1_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1178 - CD1_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1179 - CD1_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1181 - CD1_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1182 - CD1_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1183 - CD1_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1184 - CD1_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1185 - CD1_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1186 - CD1_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1187 - CD1_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1188 - CD1_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1189 - CD1_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1190 - CD1_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1191 - CD1_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1192 - CD1_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1197 - CD1_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1199 - CD1_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1200 - CD1_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1201 - CD1_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1202 - CD1_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1203 - CD1_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1204 - CD1_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1205 - CD1_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1206 - CD1_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1207 - CD1_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1208 - CD1_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1209 - CD1_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1210 - CD1_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1211 - CD1_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1212 - CD1_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1213 - CD1_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1214 - CD1_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1215 - CD1_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1216 - CD1_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1217 - CD1_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1218 - CD1_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1219 - CD1_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1220 - CD1_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1222 - CD1_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1223 - CD1_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1224 - CD1_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1226 - CD1_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1227 - CD1_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1228 - CD1_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1230 - CD1_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1231 - CD1_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1232 - CD1_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1233 - CD1_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1236 - CA_Lyso_1 CA_Lyso_158 1 1.419699e-01 4.770213e-03 ; 0.568055 1.056318e+00 1.280664e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 2 1237 - CD1_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1237 - CA_Lyso_1 CB_Lyso_158 1 1.724623e-01 2.640843e-03 ; 0.498320 2.815694e+00 6.615178e-01 7.138000e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1238 - CD1_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1238 - CA_Lyso_1 CG_Lyso_158 1 9.494741e-02 7.637443e-04 ; 0.447621 2.950925e+00 8.958104e-01 7.297650e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1239 - CD1_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1239 - CA_Lyso_1 CD1_Lyso_158 1 7.821228e-02 5.196889e-04 ; 0.433589 2.942703e+00 9.575745e-01 1.305750e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1240 - CD1_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1240 - CA_Lyso_1 CD2_Lyso_158 1 8.652381e-02 6.305619e-04 ; 0.440317 2.968134e+00 9.310488e-01 2.860550e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1241 - CA_Lyso_1 NE1_Lyso_158 1 5.489211e-02 2.633531e-04 ; 0.410681 2.860364e+00 9.753953e-01 1.599712e-03 0.001403 0.001199 9.937288e-06 0.555231 True md_ensemble 2 1242 - CD1_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 2 1242 - CA_Lyso_1 CE2_Lyso_158 1 6.406183e-02 3.425663e-04 ; 0.418174 2.994981e+00 9.888110e-01 9.798750e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1243 - CD1_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1243 - CA_Lyso_1 CE3_Lyso_158 1 1.106939e-01 1.147093e-03 ; 0.466924 2.670477e+00 4.776870e-01 2.500875e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1244 - CD1_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1244 - CA_Lyso_1 CZ2_Lyso_158 1 8.539954e-02 6.170234e-04 ; 0.439684 2.954946e+00 9.039210e-01 5.103925e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1245 - CD1_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1245 - CA_Lyso_1 CZ3_Lyso_158 1 1.091218e-01 1.257272e-03 ; 0.475247 2.367739e+00 2.423074e-01 1.470475e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1246 - CA_Lyso_1 CH2_Lyso_158 1 1.160495e-01 1.266853e-03 ; 0.470992 2.657667e+00 4.641622e-01 2.497750e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1247 - CD1_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1247 - CD1_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1248 - CD1_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1249 - CD1_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1250 - CD1_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1251 - CD1_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1252 - CD1_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1253 - CD1_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1254 - CD1_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1255 - CD1_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1256 - CD1_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1257 - CD1_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1258 - CD1_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1259 - CD1_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 2 1260 - CD1_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1261 - CD1_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1262 - CD1_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1263 - CA_Lyso_1 CA_Lyso_161 1 0.000000e+00 1.141092e-04 ; 0.469292 -1.141092e-04 8.230000e-06 3.297875e-04 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 2 1264 - CD1_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1264 - CA_Lyso_1 CB_Lyso_161 1 3.759504e-02 8.247605e-04 ; 0.529094 4.284235e-01 3.208515e-03 1.227857e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1265 - CD1_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1265 - CA_Lyso_1 CG_Lyso_161 1 0.000000e+00 1.841774e-05 ; 0.403122 -1.841774e-05 7.550500e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1266 - CD1_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1266 - CA_Lyso_1 CD1_Lyso_161 1 0.000000e+00 2.054714e-05 ; 0.406814 -2.054714e-05 2.520000e-05 2.543950e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1267 - CD1_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1267 - CA_Lyso_1 CD2_Lyso_161 1 0.000000e+00 2.054714e-05 ; 0.406814 -2.054714e-05 2.520000e-05 2.543950e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1268 - CD1_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1268 - CA_Lyso_1 CE1_Lyso_161 1 0.000000e+00 2.307977e-05 ; 0.410774 -2.307977e-05 6.832500e-06 1.250700e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1269 - CD1_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1269 - CA_Lyso_1 CE2_Lyso_161 1 0.000000e+00 2.307977e-05 ; 0.410774 -2.307977e-05 6.832500e-06 1.250700e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1270 - CD1_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1270 - CD1_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 2 1272 - CA_Lyso_1 C_Lyso_161 1 0.000000e+00 2.366831e-05 ; 0.411637 -2.366831e-05 5.045000e-06 2.501575e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1273 - CD1_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1273 - CA_Lyso_1 O_Lyso_161 1 0.000000e+00 4.383110e-06 ; 0.357669 -4.383110e-06 8.268225e-04 3.719600e-04 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 2 1274 - CD1_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 2 1274 - CD1_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 2 1275 - CD1_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 2 1276 - CA_Lyso_1 CB_Lyso_162 1 9.522888e-02 1.793020e-03 ; 0.515786 1.264423e+00 2.042054e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1277 - CD1_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1277 - CA_Lyso_1 CG_Lyso_162 1 1.141322e-01 1.499915e-03 ; 0.485784 2.171147e+00 1.559357e-01 3.408500e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1278 - CD1_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1278 - CA_Lyso_1 CD_Lyso_162 1 1.110940e-01 1.505205e-03 ; 0.488260 2.049864e+00 1.188097e-01 9.325825e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1279 - CD1_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1279 - CA_Lyso_1 CE_Lyso_162 1 7.857334e-02 8.018428e-04 ; 0.465732 1.924869e+00 1.662491e-01 2.220817e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 2 1280 - CD1_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 2 1280 - CA_Lyso_1 NZ_Lyso_162 1 4.033684e-02 3.688706e-04 ; 0.457294 1.102731e+00 3.421087e-02 2.886915e-03 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 2 1281 - CD1_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 2 1281 - CA_Lyso_1 C_Lyso_162 1 0.000000e+00 1.720686e-05 ; 0.400844 -1.720686e-05 1.409225e-04 5.003225e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 2 1282 - CD1_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 2 1282 - CA_Lyso_1 O1_Lyso_162 1 0.000000e+00 4.347470e-06 ; 0.357426 -4.347470e-06 1.670700e-04 2.500375e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 2 1283 - CD1_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1283 - CA_Lyso_1 O2_Lyso_162 1 0.000000e+00 4.347470e-06 ; 0.357426 -4.347470e-06 1.670700e-04 5.347675e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 2 1284 - CD1_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 2 1284 - CB_Lyso_1 CD2_BNZ_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 3 - CB_Lyso_1 CE1_BNZ_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 4 - CD2_BNZ_1 CG_Lyso_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 4 - CB_Lyso_1 CE2_BNZ_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 5 - CD2_BNZ_1 SD_Lyso_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 3 5 - CB_Lyso_1 CZ_BNZ_1 1 6.749635e-04 1.182460e-06 ; 0.347204 9.631946e-02 1.924000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 6 - CD2_BNZ_1 CE_Lyso_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 6 - CD2_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 7 - CD2_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 8 - CB_Lyso_1 CA_Lyso_2 1 0.000000e+00 3.947319e-05 ; 0.429561 -3.947319e-05 9.999975e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 3 10 - CD2_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 10 - CB_Lyso_1 CB_Lyso_2 1 0.000000e+00 3.103439e-05 ; 0.421037 -3.103439e-05 6.186034e-01 5.641078e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 3 11 - CD2_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 11 - CB_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.300432e-06 ; 0.373204 -7.300432e-06 1.053625e-04 6.252015e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 3 12 - CD2_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 12 - CB_Lyso_1 OD1_Lyso_2 1 0.000000e+00 6.844006e-06 ; 0.371201 -6.844006e-06 6.650000e-07 3.794362e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 3 13 - CD2_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 13 - CB_Lyso_1 ND2_Lyso_2 1 0.000000e+00 4.900208e-06 ; 0.361009 -4.900208e-06 4.420875e-03 3.460190e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 3 14 - CD2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 14 - CB_Lyso_1 C_Lyso_2 1 0.000000e+00 4.356741e-05 ; 0.433109 -4.356741e-05 1.643085e-01 6.859883e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 3 15 - CD2_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 15 - CB_Lyso_1 O_Lyso_2 1 0.000000e+00 1.535220e-05 ; 0.397052 -1.535220e-05 2.375083e-02 3.105933e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 3 16 - CD2_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 17 - CD2_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 18 - CD2_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 19 - CD2_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 20 - CD2_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 21 - CD2_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 22 - CD2_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 25 - CD2_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 26 - CD2_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 27 - CD2_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 28 - CD2_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 29 - CD2_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 30 - CD2_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 31 - CD2_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 32 - CD2_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 33 - CD2_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 34 - CD2_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 35 - CD2_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 36 - CD2_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 37 - CB_Lyso_1 CB_Lyso_5 1 1.507854e-02 1.912151e-04 ; 0.482904 2.972600e-01 4.355716e-01 9.331025e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 3 38 - CD2_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 38 - CB_Lyso_1 CG_Lyso_5 1 1.104552e-02 1.473775e-04 ; 0.487013 2.069574e-01 1.495536e-01 2.673235e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 3 39 - CD2_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 39 - CB_Lyso_1 CD_Lyso_5 1 6.094390e-03 3.793827e-05 ; 0.428902 2.447502e-01 1.999371e-01 1.713850e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 3 40 - CD2_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 40 - CB_Lyso_1 OE1_Lyso_5 1 1.855727e-03 3.700344e-06 ; 0.354776 2.326623e-01 1.421121e-01 1.540965e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 3 41 - CD2_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 41 - CB_Lyso_1 OE2_Lyso_5 1 1.855727e-03 3.700344e-06 ; 0.354776 2.326623e-01 1.421121e-01 1.540965e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 3 42 - CD2_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 42 - CB_Lyso_1 C_Lyso_5 1 0.000000e+00 8.805486e-06 ; 0.379079 -8.805486e-06 1.019300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 3 43 - CD2_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 44 - CB_Lyso_1 N_Lyso_6 1 0.000000e+00 4.981169e-06 ; 0.361502 -4.981169e-06 1.286225e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 3 45 - CD2_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 45 - CD2_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 46 - CB_Lyso_1 CG_Lyso_6 1 0.000000e+00 1.842324e-05 ; 0.403132 -1.842324e-05 3.746875e-04 4.040975e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 3 48 - CB_Lyso_1 CE_Lyso_6 1 0.000000e+00 1.647939e-05 ; 0.399403 -1.647939e-05 1.016050e-04 1.750207e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 3 50 - CD2_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 55 - CD2_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 56 - CD2_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 57 - CD2_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 58 - CD2_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 59 - CD2_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 60 - CD2_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 61 - CD2_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 62 - CD2_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 63 - CD2_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 64 - CD2_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 65 - CD2_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 66 - CD2_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 67 - CD2_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 68 - CD2_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 69 - CD2_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 70 - CD2_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 71 - CD2_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 72 - CD2_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 73 - CD2_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 74 - CD2_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 75 - CD2_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 76 - CD2_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 77 - CD2_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 78 - CD2_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 79 - CD2_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 80 - CD2_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 81 - CD2_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 82 - CD2_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 83 - CD2_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 84 - CD2_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 85 - CD2_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 86 - CD2_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 87 - CD2_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 89 - CD2_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 90 - CD2_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 93 - CD2_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 94 - CD2_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 95 - CD2_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 96 - CD2_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 97 - CD2_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 98 - CD2_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 99 - CD2_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 100 - CD2_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 101 - CD2_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 102 - CD2_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 103 - CD2_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 104 - CD2_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 105 - CD2_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 106 - CD2_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 107 - CD2_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 108 - CD2_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 109 - CD2_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 110 - CD2_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 111 - CD2_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 112 - CD2_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 113 - CD2_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 114 - CD2_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 115 - CD2_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 116 - CD2_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 117 - CD2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 118 - CD2_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 120 - CD2_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 121 - CD2_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 122 - CD2_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 123 - CD2_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 124 - CD2_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 125 - CD2_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 126 - CD2_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 127 - CD2_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 128 - CD2_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 129 - CD2_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 130 - CD2_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 131 - CD2_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 132 - CD2_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 133 - CD2_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 134 - CD2_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 135 - CD2_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 136 - CD2_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 137 - CD2_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 138 - CD2_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 139 - CD2_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 140 - CD2_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 141 - CD2_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 142 - CD2_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 143 - CD2_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 144 - CD2_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 145 - CD2_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 146 - CD2_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 147 - CD2_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 148 - CD2_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 149 - CD2_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 150 - CD2_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 151 - CD2_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 152 - CD2_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 154 - CD2_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 155 - CD2_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 156 - CD2_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 157 - CD2_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 158 - CD2_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 159 - CD2_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 160 - CD2_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 161 - CD2_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 162 - CD2_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 163 - CD2_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 164 - CD2_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 165 - CD2_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 167 - CD2_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 169 - CD2_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 170 - CD2_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 171 - CD2_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 172 - CD2_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 173 - CD2_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 174 - CD2_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 175 - CD2_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 176 - CD2_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 177 - CD2_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 178 - CD2_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 179 - CD2_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 180 - CD2_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 181 - CD2_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 182 - CD2_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 183 - CD2_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 184 - CD2_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 185 - CD2_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 186 - CD2_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 187 - CD2_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 188 - CD2_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 189 - CD2_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 190 - CD2_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 191 - CD2_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 192 - CD2_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 193 - CD2_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 194 - CD2_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 195 - CD2_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 196 - CD2_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 197 - CD2_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 198 - CD2_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 199 - CD2_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 200 - CD2_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 201 - CD2_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 202 - CD2_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 203 - CD2_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 204 - CD2_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 206 - CD2_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 207 - CD2_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 208 - CD2_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 210 - CD2_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 211 - CD2_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 212 - CD2_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 213 - CD2_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 214 - CD2_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 215 - CD2_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 220 - CD2_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 221 - CD2_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 222 - CD2_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 234 - CD2_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 237 - CD2_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 238 - CD2_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 239 - CD2_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 240 - CD2_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 241 - CD2_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 242 - CD2_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 243 - CD2_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 244 - CD2_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 246 - CD2_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 247 - CD2_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 248 - CD2_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 249 - CD2_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 250 - CD2_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 251 - CD2_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 3 253 - CD2_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 254 - CD2_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 255 - CD2_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 3 256 - CD2_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 257 - CD2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 259 - CD2_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 260 - CD2_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 261 - CD2_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 262 - CD2_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 263 - CD2_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 264 - CD2_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 265 - CD2_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 266 - CD2_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 268 - CD2_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 269 - CD2_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 270 - CD2_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 273 - CD2_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 274 - CD2_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 275 - CD2_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 276 - CD2_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 277 - CD2_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 278 - CD2_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 280 - CD2_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 281 - CD2_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 282 - CD2_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 283 - CD2_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 284 - CD2_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 285 - CD2_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 286 - CD2_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 287 - CD2_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 288 - CD2_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 289 - CD2_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 290 - CD2_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 291 - CD2_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 292 - CD2_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 293 - CD2_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 294 - CD2_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 295 - CD2_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 297 - CD2_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 298 - CD2_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 299 - CD2_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 300 - CD2_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 301 - CD2_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 302 - CD2_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 303 - CD2_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 304 - CD2_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 305 - CD2_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 306 - CD2_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 307 - CD2_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 311 - CD2_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 312 - CD2_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 313 - CD2_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 314 - CD2_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 315 - CD2_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 319 - CD2_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 320 - CD2_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 321 - CD2_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 322 - CD2_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 323 - CD2_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 324 - CD2_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 325 - CD2_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 326 - CD2_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 327 - CD2_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 328 - CD2_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 329 - CD2_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 330 - CD2_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 332 - CD2_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 333 - CD2_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 336 - CD2_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 337 - CD2_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 338 - CD2_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 339 - CD2_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 340 - CD2_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 341 - CD2_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 342 - CD2_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 343 - CD2_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 344 - CD2_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 345 - CD2_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 346 - CD2_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 347 - CD2_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 348 - CD2_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 349 - CD2_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 350 - CD2_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 351 - CD2_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 352 - CD2_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 353 - CD2_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 354 - CD2_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 355 - CD2_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 356 - CD2_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 357 - CD2_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 358 - CD2_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 360 - CD2_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 361 - CD2_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 362 - CD2_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 363 - CD2_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 364 - CD2_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 366 - CD2_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 367 - CD2_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 369 - CD2_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 370 - CD2_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 371 - CD2_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 372 - CD2_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 373 - CD2_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 374 - CD2_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 375 - CD2_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 376 - CD2_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 377 - CD2_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 378 - CD2_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 379 - CD2_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 380 - CD2_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 381 - CD2_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 382 - CD2_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 383 - CD2_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 384 - CD2_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 385 - CD2_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 386 - CD2_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 387 - CD2_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 388 - CD2_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 389 - CD2_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 390 - CD2_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 391 - CD2_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 392 - CD2_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 393 - CD2_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 394 - CD2_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 395 - CD2_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 396 - CD2_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 397 - CD2_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 398 - CD2_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 399 - CD2_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 400 - CD2_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 401 - CD2_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 402 - CD2_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 403 - CD2_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 404 - CD2_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 405 - CD2_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 406 - CD2_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 407 - CD2_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 408 - CD2_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 409 - CD2_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 410 - CD2_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 411 - CD2_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 412 - CD2_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 413 - CD2_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 414 - CD2_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 415 - CD2_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 416 - CD2_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 417 - CD2_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 418 - CD2_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 419 - CD2_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 420 - CD2_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 422 - CD2_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 423 - CD2_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 426 - CD2_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 427 - CD2_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 428 - CD2_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 429 - CD2_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 430 - CD2_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 431 - CD2_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 432 - CD2_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 433 - CD2_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 434 - CD2_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 435 - CD2_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 436 - CD2_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 437 - CD2_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 438 - CD2_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 439 - CD2_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 440 - CD2_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 441 - CD2_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 442 - CD2_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 443 - CD2_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 444 - CD2_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 445 - CD2_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 446 - CD2_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 447 - CD2_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 448 - CD2_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 449 - CD2_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 451 - CD2_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 453 - CD2_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 454 - CD2_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 455 - CD2_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 456 - CD2_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 457 - CD2_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 458 - CD2_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 459 - CD2_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 460 - CD2_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 462 - CD2_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 463 - CD2_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 464 - CD2_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 465 - CD2_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 466 - CD2_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 467 - CD2_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 468 - CD2_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 469 - CD2_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 470 - CD2_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 471 - CD2_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 472 - CD2_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 473 - CD2_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 474 - CD2_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 475 - CD2_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 476 - CD2_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 477 - CD2_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 478 - CD2_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 479 - CD2_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 480 - CD2_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 481 - CD2_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 482 - CD2_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 483 - CD2_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 484 - CD2_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 485 - CD2_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 486 - CD2_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 487 - CD2_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 488 - CD2_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 489 - CD2_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 490 - CD2_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 491 - CD2_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 492 - CD2_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 493 - CD2_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 494 - CD2_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 495 - CD2_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 496 - CD2_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 497 - CD2_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 498 - CD2_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 499 - CD2_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 500 - CD2_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 501 - CD2_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 502 - CD2_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 503 - CD2_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 504 - CD2_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 505 - CD2_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 506 - CD2_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 507 - CD2_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 508 - CD2_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 509 - CD2_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 510 - CD2_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 511 - CD2_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 512 - CD2_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 513 - CD2_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 514 - CD2_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 515 - CD2_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 516 - CD2_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 517 - CD2_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 520 - CD2_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 521 - CD2_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 522 - CD2_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 523 - CD2_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 524 - CD2_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 525 - CD2_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 526 - CD2_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 527 - CD2_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 528 - CD2_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 529 - CD2_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 531 - CD2_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 532 - CD2_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 533 - CD2_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 534 - CD2_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 535 - CD2_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 536 - CD2_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 537 - CD2_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 538 - CD2_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 539 - CD2_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 540 - CD2_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 541 - CD2_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 542 - CD2_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 543 - CD2_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 544 - CD2_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 545 - CD2_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 546 - CD2_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 548 - CD2_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 549 - CD2_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 550 - CD2_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 551 - CD2_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 552 - CD2_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 553 - CD2_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 554 - CD2_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 556 - CD2_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 557 - CD2_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 558 - CD2_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 559 - CD2_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 560 - CD2_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 561 - CD2_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 562 - CD2_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 563 - CD2_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 564 - CD2_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 565 - CD2_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 566 - CD2_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 567 - CD2_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 568 - CD2_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 569 - CD2_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 570 - CD2_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 571 - CD2_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 572 - CD2_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 573 - CD2_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 574 - CD2_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 575 - CD2_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 576 - CD2_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 577 - CD2_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 578 - CD2_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 579 - CD2_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 580 - CD2_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 581 - CD2_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 582 - CD2_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 583 - CD2_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 584 - CD2_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 585 - CD2_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 586 - CD2_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 587 - CD2_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 588 - CD2_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 589 - CD2_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 590 - CD2_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 591 - CD2_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 592 - CD2_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 593 - CD2_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 594 - CD2_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 595 - CD2_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 596 - CD2_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 597 - CD2_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 598 - CD2_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 599 - CD2_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 600 - CD2_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 601 - CD2_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 602 - CD2_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 603 - CD2_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 604 - CD2_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 605 - CD2_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 606 - CD2_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 607 - CD2_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 608 - CD2_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 609 - CD2_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 610 - CD2_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 611 - CD2_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 612 - CD2_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 613 - CD2_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 614 - CD2_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 615 - CD2_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 616 - CD2_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 617 - CD2_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 618 - CD2_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 619 - CD2_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 620 - CD2_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 621 - CD2_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 622 - CD2_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 623 - CD2_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 624 - CD2_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 625 - CD2_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 626 - CD2_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 627 - CD2_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 628 - CD2_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 629 - CD2_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 630 - CD2_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 631 - CD2_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 632 - CD2_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 633 - CD2_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 634 - CD2_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 635 - CD2_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 636 - CD2_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 637 - CD2_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 638 - CD2_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 639 - CD2_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 640 - CD2_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 641 - CD2_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 642 - CD2_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 643 - CD2_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 644 - CD2_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 645 - CD2_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 646 - CD2_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 647 - CD2_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 648 - CD2_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 649 - CD2_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 650 - CD2_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 651 - CD2_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 652 - CD2_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 653 - CD2_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 654 - CD2_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 655 - CD2_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 656 - CD2_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 657 - CD2_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 658 - CD2_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 659 - CD2_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 660 - CD2_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 661 - CD2_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 662 - CD2_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 663 - CD2_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 664 - CD2_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 665 - CD2_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 666 - CD2_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 667 - CD2_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 668 - CD2_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 669 - CD2_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 670 - CD2_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 671 - CD2_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 672 - CD2_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 673 - CD2_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 674 - CD2_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 676 - CD2_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 677 - CD2_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 678 - CD2_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 679 - CD2_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 680 - CD2_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 681 - CD2_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 682 - CD2_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 683 - CD2_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 684 - CD2_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 685 - CD2_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 686 - CD2_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 687 - CD2_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 688 - CD2_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 689 - CD2_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 690 - CD2_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 691 - CD2_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 692 - CD2_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 693 - CD2_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 694 - CD2_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 695 - CD2_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 696 - CD2_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 697 - CD2_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 698 - CD2_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 699 - CD2_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 700 - CD2_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 701 - CD2_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 702 - CD2_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 703 - CD2_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 704 - CD2_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 705 - CD2_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 706 - CD2_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 707 - CD2_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 708 - CD2_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 709 - CD2_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 710 - CD2_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 711 - CD2_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 712 - CD2_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 713 - CD2_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 714 - CD2_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 715 - CD2_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 716 - CD2_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 717 - CD2_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 718 - CD2_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 719 - CD2_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 720 - CD2_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 721 - CD2_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 722 - CD2_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 723 - CD2_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 724 - CD2_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 725 - CD2_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 726 - CD2_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 727 - CD2_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 728 - CD2_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 729 - CD2_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 730 - CD2_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 731 - CD2_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 733 - CD2_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 734 - CD2_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 737 - CD2_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 738 - CD2_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 739 - CD2_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 740 - CD2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 741 - CD2_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 742 - CD2_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 743 - CD2_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 744 - CD2_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 745 - CD2_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 746 - CD2_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 748 - CD2_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 749 - CD2_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 750 - CD2_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 751 - CD2_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 752 - CD2_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 753 - CD2_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 754 - CD2_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 755 - CD2_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 756 - CD2_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 757 - CD2_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 758 - CD2_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 759 - CD2_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 760 - CD2_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 761 - CD2_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 763 - CD2_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 764 - CD2_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 765 - CD2_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 766 - CD2_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 767 - CD2_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 768 - CD2_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 769 - CD2_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 770 - CD2_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 771 - CD2_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 772 - CD2_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 773 - CD2_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 774 - CD2_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 775 - CD2_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 776 - CD2_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 777 - CD2_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 778 - CD2_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 779 - CD2_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 782 - CD2_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 789 - CD2_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 790 - CD2_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 791 - CD2_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 792 - CD2_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 3 793 - CD2_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 794 - CD2_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 795 - CD2_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 797 - CD2_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 798 - CD2_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 799 - CD2_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 800 - CD2_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 801 - CD2_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 802 - CD2_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 803 - CD2_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 804 - CD2_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 805 - CD2_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 806 - CD2_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 807 - CD2_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 808 - CD2_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 809 - CD2_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 810 - CD2_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 811 - CD2_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 812 - CD2_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 813 - CD2_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 814 - CD2_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 816 - CD2_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 817 - CD2_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 818 - CD2_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 819 - CD2_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 820 - CD2_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 821 - CD2_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 822 - CD2_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 823 - CD2_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 824 - CD2_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 825 - CD2_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 826 - CD2_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 827 - CD2_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 3 828 - CD2_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 829 - CD2_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 830 - CD2_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 831 - CD2_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 832 - CD2_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 833 - CD2_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 834 - CD2_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 835 - CD2_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 836 - CD2_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 837 - CD2_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 838 - CD2_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 839 - CD2_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 840 - CD2_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 841 - CD2_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 842 - CD2_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 843 - CD2_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 844 - CD2_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 845 - CD2_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 846 - CD2_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 847 - CD2_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 848 - CD2_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 849 - CD2_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 850 - CD2_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 851 - CD2_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 852 - CD2_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 853 - CD2_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 854 - CD2_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 855 - CD2_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 857 - CD2_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 858 - CD2_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 859 - CD2_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 860 - CD2_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 861 - CD2_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 862 - CD2_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 863 - CD2_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 864 - CD2_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 865 - CD2_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 866 - CD2_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 867 - CD2_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 868 - CD2_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 869 - CD2_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 870 - CD2_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 871 - CD2_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 872 - CD2_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 873 - CD2_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 874 - CD2_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 875 - CD2_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 876 - CD2_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 877 - CD2_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 878 - CD2_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 879 - CD2_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 880 - CD2_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 881 - CD2_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 882 - CD2_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 883 - CD2_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 884 - CD2_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 885 - CD2_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 886 - CD2_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 887 - CD2_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 888 - CD2_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 889 - CD2_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 890 - CD2_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 891 - CD2_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 892 - CD2_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 893 - CD2_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 894 - CD2_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 895 - CD2_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 896 - CD2_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 897 - CD2_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 898 - CD2_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 899 - CD2_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 900 - CD2_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 901 - CD2_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 902 - CD2_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 903 - CD2_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 904 - CD2_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 905 - CD2_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 906 - CD2_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 907 - CD2_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 908 - CD2_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 909 - CD2_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 910 - CD2_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 911 - CD2_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 912 - CD2_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 913 - CD2_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 914 - CD2_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 915 - CD2_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 916 - CD2_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 917 - CD2_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 918 - CD2_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 919 - CD2_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 920 - CD2_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 921 - CD2_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 922 - CD2_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 923 - CD2_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 924 - CD2_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 925 - CD2_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 926 - CD2_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 3 927 - CD2_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 928 - CD2_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 929 - CD2_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 930 - CD2_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 931 - CD2_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 932 - CD2_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 933 - CD2_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 934 - CD2_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 935 - CD2_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 936 - CD2_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 937 - CD2_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 938 - CD2_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 939 - CD2_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 940 - CD2_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 941 - CD2_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 942 - CD2_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 943 - CD2_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 944 - CD2_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 945 - CD2_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 946 - CD2_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 947 - CD2_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 948 - CD2_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 949 - CD2_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 950 - CD2_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 951 - CD2_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 952 - CD2_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 953 - CD2_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 954 - CD2_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 955 - CD2_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 956 - CD2_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 957 - CD2_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 958 - CD2_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 959 - CD2_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 960 - CD2_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 961 - CD2_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 962 - CD2_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 963 - CD2_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 964 - CD2_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 965 - CD2_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 967 - CD2_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 968 - CD2_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 969 - CD2_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 970 - CD2_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 971 - CD2_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 972 - CD2_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 973 - CD2_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 974 - CD2_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 975 - CD2_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 977 - CD2_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 979 - CD2_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 980 - CD2_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 981 - CD2_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 982 - CD2_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 3 983 - CD2_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 984 - CD2_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 985 - CD2_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 986 - CD2_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 987 - CD2_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 988 - CD2_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 989 - CD2_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 990 - CD2_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 992 - CD2_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 993 - CD2_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 994 - CD2_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 995 - CD2_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 996 - CD2_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 997 - CD2_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 998 - CD2_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 999 - CD2_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1000 - CD2_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1001 - CD2_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1002 - CD2_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1003 - CD2_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1004 - CD2_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1005 - CD2_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1006 - CD2_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1009 - CD2_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1010 - CD2_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1014 - CD2_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1015 - CD2_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1016 - CD2_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1017 - CD2_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1018 - CD2_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1019 - CD2_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1020 - CD2_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1021 - CD2_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1022 - CD2_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1023 - CD2_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1024 - CD2_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1025 - CD2_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1026 - CD2_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1027 - CD2_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1028 - CD2_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1029 - CD2_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1030 - CD2_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1031 - CD2_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1032 - CD2_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1033 - CD2_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1035 - CD2_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1036 - CD2_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1037 - CD2_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1038 - CD2_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1039 - CD2_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1040 - CD2_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1041 - CD2_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1042 - CD2_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1043 - CD2_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1044 - CD2_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1045 - CD2_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1046 - CD2_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1047 - CD2_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1048 - CD2_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1049 - CD2_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1050 - CD2_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1051 - CD2_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1052 - CD2_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1053 - CD2_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1054 - CD2_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1055 - CD2_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1056 - CD2_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1057 - CD2_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1058 - CD2_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1059 - CD2_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1060 - CD2_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1061 - CD2_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1062 - CD2_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1063 - CD2_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1064 - CD2_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1065 - CD2_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1066 - CD2_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1067 - CD2_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1068 - CD2_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1069 - CD2_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1070 - CD2_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1071 - CD2_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1072 - CD2_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1073 - CD2_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1074 - CD2_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1075 - CD2_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1076 - CD2_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1077 - CD2_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 3 1078 - CD2_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1079 - CD2_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1080 - CD2_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1083 - CD2_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1084 - CD2_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1085 - CD2_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1089 - CD2_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1090 - CD2_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1091 - CD2_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1092 - CD2_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1093 - CD2_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1094 - CD2_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1095 - CD2_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1096 - CD2_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1097 - CD2_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1098 - CD2_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1099 - CD2_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1100 - CD2_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1101 - CD2_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1102 - CD2_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1103 - CD2_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1104 - CD2_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1105 - CD2_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1106 - CD2_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1107 - CD2_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1108 - CD2_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1109 - CD2_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1110 - CD2_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1111 - CD2_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1112 - CD2_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1113 - CD2_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1114 - CD2_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1115 - CD2_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1116 - CD2_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1117 - CD2_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1118 - CD2_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1119 - CD2_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1120 - CD2_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1123 - CD2_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 1124 - CD2_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 1125 - CD2_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 3 1126 - CD2_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1127 - CD2_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1128 - CD2_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1129 - CD2_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1130 - CD2_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1131 - CD2_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1132 - CD2_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1133 - CD2_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1134 - CD2_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1135 - CD2_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1136 - CD2_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1137 - CD2_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1138 - CD2_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1139 - CD2_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1140 - CD2_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1141 - CD2_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1143 - CD2_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1149 - CD2_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1150 - CD2_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1151 - CD2_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1152 - CD2_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1153 - CD2_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1154 - CD2_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1155 - CD2_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1156 - CD2_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1157 - CD2_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1158 - CD2_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1159 - CD2_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1160 - CD2_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1161 - CD2_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1162 - CD2_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1163 - CD2_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1164 - CD2_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1165 - CD2_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1166 - CD2_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1167 - CD2_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1168 - CD2_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1169 - CD2_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1170 - CD2_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1172 - CD2_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1174 - CD2_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1175 - CD2_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1176 - CD2_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1178 - CD2_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1179 - CD2_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1181 - CD2_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1182 - CD2_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1183 - CD2_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1184 - CD2_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1185 - CD2_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1186 - CD2_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1187 - CD2_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1188 - CD2_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1189 - CD2_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1190 - CD2_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1191 - CD2_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1192 - CD2_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1197 - CD2_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1199 - CD2_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1200 - CD2_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1201 - CD2_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1202 - CD2_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1203 - CD2_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1204 - CD2_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1205 - CD2_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1206 - CD2_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1207 - CD2_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1208 - CD2_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1209 - CD2_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1210 - CD2_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1211 - CD2_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1212 - CD2_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1213 - CD2_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1214 - CD2_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1215 - CD2_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1216 - CD2_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1217 - CD2_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1218 - CD2_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1219 - CD2_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1220 - CD2_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1222 - CD2_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1223 - CD2_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1224 - CD2_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1226 - CD2_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1227 - CD2_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1228 - CD2_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1230 - CD2_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1231 - CD2_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1232 - CD2_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1233 - CD2_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1236 - CB_Lyso_1 CA_Lyso_158 1 1.754093e-01 2.753982e-03 ; 0.500401 2.793085e+00 6.288212e-01 6.435000e-06 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 3 1237 - CD2_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1237 - CB_Lyso_1 CB_Lyso_158 1 3.105826e-02 8.245116e-05 ; 0.372109 2.924809e+00 9.962885e-01 1.414152e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1238 - CD2_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1238 - CB_Lyso_1 CG_Lyso_158 1 1.594624e-02 2.173453e-05 ; 0.332978 2.924867e+00 9.993584e-01 1.418325e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1239 - CD2_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1239 - CB_Lyso_1 CD1_Lyso_158 1 1.513083e-02 2.206765e-05 ; 0.336756 2.593639e+00 9.983192e-01 2.977425e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1240 - CD2_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1240 - CB_Lyso_1 CD2_Lyso_158 1 1.742372e-02 2.530542e-05 ; 0.336521 2.999219e+00 9.982499e-01 8.162400e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1241 - CB_Lyso_1 NE1_Lyso_158 1 1.511797e-02 2.343848e-05 ; 0.340204 2.437797e+00 9.931807e-01 4.200910e-03 0.001403 0.001199 4.822483e-06 0.522766 True md_ensemble 3 1242 - CD2_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 3 1242 - CB_Lyso_1 CE2_Lyso_158 1 1.958995e-02 3.351008e-05 ; 0.345826 2.863066e+00 9.982910e-01 1.627375e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1243 - CD2_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1243 - CB_Lyso_1 CE3_Lyso_158 1 3.042007e-02 7.858791e-05 ; 0.370424 2.943776e+00 8.815666e-01 5.973650e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1244 - CD2_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1244 - CB_Lyso_1 CZ2_Lyso_158 1 3.951220e-02 1.477253e-04 ; 0.393962 2.642089e+00 9.051355e-01 2.421637e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1245 - CD2_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1245 - CB_Lyso_1 CZ3_Lyso_158 1 5.096499e-02 2.378547e-04 ; 0.408796 2.730059e+00 5.459571e-01 3.405275e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1246 - CB_Lyso_1 CH2_Lyso_158 1 6.010820e-02 3.332838e-04 ; 0.420707 2.710150e+00 5.221232e-01 7.857700e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1247 - CD2_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1247 - CB_Lyso_1 C_Lyso_158 1 9.707975e-03 9.865467e-05 ; 0.465405 2.388249e-01 2.048527e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1248 - CD2_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1248 - CB_Lyso_1 O_Lyso_158 1 6.122331e-03 3.106558e-05 ; 0.414534 3.016436e-01 2.358350e-03 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 3 1249 - CD2_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1249 - CD2_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1250 - CD2_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1251 - CD2_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1252 - CD2_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1253 - CD2_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1254 - CD2_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1255 - CD2_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1256 - CD2_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1257 - CD2_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1258 - CD2_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1259 - CD2_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 3 1260 - CD2_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1261 - CD2_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1262 - CD2_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1263 - CB_Lyso_1 CA_Lyso_161 1 1.070588e-01 2.166020e-03 ; 0.522003 1.322886e+00 3.282992e-02 1.691120e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 3 1264 - CD2_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1264 - CB_Lyso_1 CB_Lyso_161 1 7.134620e-02 7.706303e-04 ; 0.470160 1.651336e+00 1.662438e-01 4.100510e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1265 - CD2_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1265 - CB_Lyso_1 CG_Lyso_161 1 1.827601e-02 1.154522e-04 ; 0.429952 7.232702e-01 6.069410e-03 1.004002e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1266 - CD2_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1266 - CB_Lyso_1 CD1_Lyso_161 1 1.173795e-02 7.136034e-05 ; 0.427213 4.826891e-01 3.539097e-03 8.657800e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1267 - CD2_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1267 - CB_Lyso_1 CD2_Lyso_161 1 1.173795e-02 7.136034e-05 ; 0.427213 4.826891e-01 3.539097e-03 8.657800e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1268 - CD2_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1268 - CB_Lyso_1 CE1_Lyso_161 1 0.000000e+00 6.659749e-06 ; 0.370358 -6.659749e-06 8.484975e-04 5.003050e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1269 - CD2_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1269 - CB_Lyso_1 CE2_Lyso_161 1 0.000000e+00 6.659749e-06 ; 0.370358 -6.659749e-06 8.484975e-04 5.003050e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1270 - CD2_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1270 - CB_Lyso_1 CZ_Lyso_161 1 0.000000e+00 8.203261e-06 ; 0.376847 -8.203261e-06 1.647450e-04 8.822500e-06 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1271 - CD2_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 3 1272 - CB_Lyso_1 C_Lyso_161 1 3.429679e-02 2.698367e-04 ; 0.445972 1.089798e+00 1.380496e-02 9.891450e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1273 - CD2_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1273 - CB_Lyso_1 O_Lyso_161 1 1.265373e-02 3.043172e-05 ; 0.366031 1.315379e+00 4.638233e-02 2.429780e-03 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 3 1274 - CD2_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 3 1274 - CB_Lyso_1 N_Lyso_162 1 0.000000e+00 4.023559e-06 ; 0.355127 -4.023559e-06 6.350150e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 3 1275 - CD2_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 3 1275 - CB_Lyso_1 CA_Lyso_162 1 8.601285e-02 1.435847e-03 ; 0.505542 1.288127e+00 2.855883e-02 1.590342e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 3 1276 - CD2_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 3 1276 - CB_Lyso_1 CB_Lyso_162 1 6.593642e-02 5.104604e-04 ; 0.444774 2.129260e+00 1.419580e-01 2.501650e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1277 - CD2_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1277 - CB_Lyso_1 CG_Lyso_162 1 3.021982e-02 9.904011e-05 ; 0.385407 2.305222e+00 2.106172e-01 1.106540e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1278 - CD2_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1278 - CB_Lyso_1 CD_Lyso_162 1 3.580773e-02 1.700673e-04 ; 0.409991 1.884833e+00 1.936750e-01 2.830157e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1279 - CD2_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1279 - CB_Lyso_1 CE_Lyso_162 1 2.524130e-02 1.001934e-04 ; 0.397913 1.589734e+00 1.978352e-01 5.602457e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 3 1280 - CD2_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 3 1280 - CB_Lyso_1 NZ_Lyso_162 1 1.757777e-02 8.041775e-05 ; 0.407441 9.605409e-01 5.126487e-02 5.950322e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 3 1281 - CD2_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 3 1281 - CB_Lyso_1 C_Lyso_162 1 0.000000e+00 6.458090e-07 ; 0.304913 -6.458090e-07 8.809175e-04 1.614112e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 3 1282 - CD2_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 3 1282 - CB_Lyso_1 O1_Lyso_162 1 0.000000e+00 1.818762e-06 ; 0.332390 -1.818762e-06 5.545225e-04 5.688125e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 3 1283 - CD2_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1283 - CB_Lyso_1 O2_Lyso_162 1 0.000000e+00 2.793549e-07 ; 0.284345 -2.793549e-07 5.545225e-04 1.638168e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 3 1284 - CD2_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 3 1284 - CE1_BNZ_1 CG_Lyso_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 4 - CE1_BNZ_1 SD_Lyso_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 4 5 - CG_Lyso_1 CE2_BNZ_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 5 - CE1_BNZ_1 CE_Lyso_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 6 - CG_Lyso_1 CZ_BNZ_1 1 8.613045e-04 1.467165e-06 ; 0.345584 1.264080e-01 1.609000e-03 6.900000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 6 - CE1_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 7 - CE1_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 8 - CG_Lyso_1 O_Lyso_1 1 0.000000e+00 5.022390e-06 ; 0.361751 -5.022390e-06 9.982630e-01 9.393693e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 4 8 - CG_Lyso_1 N_Lyso_2 1 0.000000e+00 1.614859e-06 ; 0.329113 -1.614859e-06 9.999974e-01 9.925245e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 4 9 - CE1_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 10 - CG_Lyso_1 CA_Lyso_2 1 0.000000e+00 9.052777e-06 ; 0.379955 -9.052777e-06 9.998535e-01 7.549849e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 4 10 - CE1_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 11 - CG_Lyso_1 CB_Lyso_2 1 0.000000e+00 5.100147e-05 ; 0.438832 -5.100147e-05 2.458271e-01 7.580340e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 11 - CE1_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 12 - CG_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.527730e-06 ; 0.374158 -7.527730e-06 3.762000e-05 1.284745e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 4 12 - CE1_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 13 - CG_Lyso_1 OD1_Lyso_2 1 0.000000e+00 8.912590e-06 ; 0.379461 -8.912590e-06 4.175000e-07 1.141787e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 4 13 - CE1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 14 - CG_Lyso_1 ND2_Lyso_2 1 0.000000e+00 7.950122e-06 ; 0.375864 -7.950122e-06 6.230550e-04 1.019414e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 4 14 - CE1_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 15 - CG_Lyso_1 C_Lyso_2 1 2.447645e-03 1.649129e-05 ; 0.434595 9.082014e-02 8.521488e-01 1.457261e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 4 15 - CG_Lyso_1 O_Lyso_2 1 1.196628e-03 3.452614e-06 ; 0.377310 1.036836e-01 7.745085e-01 1.031373e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 4 16 - CE1_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 17 - CG_Lyso_1 N_Lyso_3 1 0.000000e+00 4.467863e-06 ; 0.358241 -4.467863e-06 3.710250e-05 2.346285e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 4 17 - CE1_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 18 - CG_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.287933e-05 ; 0.410475 -2.287933e-05 1.089342e-03 5.625620e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 4 18 - CE1_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 19 - CE1_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 20 - CE1_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 21 - CE1_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 22 - CE1_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 25 - CE1_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 26 - CE1_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 27 - CE1_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 28 - CE1_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 29 - CE1_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 30 - CE1_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 31 - CE1_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 32 - CE1_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 33 - CE1_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 34 - CE1_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 35 - CE1_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 36 - CG_Lyso_1 N_Lyso_5 1 0.000000e+00 5.444858e-06 ; 0.364194 -5.444858e-06 5.586500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 4 36 - CE1_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 37 - CG_Lyso_1 CA_Lyso_5 1 2.231961e-02 4.470313e-04 ; 0.521125 2.785963e-01 3.030012e-01 6.088150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 4 37 - CE1_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 38 - CG_Lyso_1 CB_Lyso_5 1 1.038007e-02 8.003071e-05 ; 0.444470 3.365768e-01 9.356017e-01 9.169550e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 38 - CE1_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 39 - CG_Lyso_1 CG_Lyso_5 1 1.108783e-02 1.139082e-04 ; 0.466249 2.698225e-01 4.369817e-01 2.300417e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 39 - CE1_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 40 - CG_Lyso_1 CD_Lyso_5 1 2.821619e-03 8.058032e-06 ; 0.376665 2.470062e-01 1.788024e-01 1.466900e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 4 40 - CE1_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 41 - CG_Lyso_1 OE1_Lyso_5 1 1.275044e-03 2.051749e-06 ; 0.342321 1.980917e-01 1.040967e-01 2.210795e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 4 41 - CE1_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 42 - CG_Lyso_1 OE2_Lyso_5 1 1.275044e-03 2.051749e-06 ; 0.342321 1.980917e-01 1.040967e-01 2.210795e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 4 42 - CG_Lyso_1 C_Lyso_5 1 4.359670e-03 3.091594e-05 ; 0.438317 1.536968e-01 2.670946e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 4 43 - CE1_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 44 - CG_Lyso_1 O_Lyso_5 1 0.000000e+00 2.510710e-06 ; 0.341442 -2.510710e-06 2.651475e-04 4.390000e-06 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 4 44 - CE1_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 45 - CG_Lyso_1 N_Lyso_6 1 4.658758e-03 2.442755e-05 ; 0.416807 2.221265e-01 1.010545e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 4 45 - CE1_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 46 - CG_Lyso_1 CA_Lyso_6 1 1.728147e-02 2.469394e-04 ; 0.492608 3.023506e-01 4.808947e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 4 46 - CG_Lyso_1 CB_Lyso_6 1 1.030419e-02 9.604795e-05 ; 0.458753 2.763627e-01 2.901225e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 47 - CG_Lyso_1 CG_Lyso_6 1 9.188668e-03 1.096896e-04 ; 0.478063 1.924331e-01 5.672755e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 48 - CG_Lyso_1 SD_Lyso_6 1 0.000000e+00 7.825518e-06 ; 0.375370 -7.825518e-06 3.429325e-04 7.615250e-05 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 4 49 - CG_Lyso_1 CE_Lyso_6 1 0.000000e+00 1.206989e-05 ; 0.389172 -1.206989e-05 1.209585e-03 1.658610e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 4 50 - CG_Lyso_1 C_Lyso_6 1 0.000000e+00 1.432731e-05 ; 0.394773 -1.432731e-05 3.200000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 4 51 - CE1_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 55 - CE1_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 56 - CE1_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 57 - CE1_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 58 - CE1_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 59 - CE1_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 60 - CE1_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 61 - CE1_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 62 - CE1_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 63 - CE1_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 64 - CE1_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 65 - CE1_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 66 - CE1_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 67 - CE1_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 68 - CE1_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 69 - CE1_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 70 - CE1_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 71 - CE1_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 72 - CE1_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 73 - CE1_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 74 - CE1_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 75 - CG_Lyso_1 CG1_Lyso_9 1 0.000000e+00 3.160460e-05 ; 0.421676 -3.160460e-05 1.325000e-06 2.354700e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 4 75 - CE1_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 76 - CE1_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 77 - CG_Lyso_1 CD_Lyso_9 1 6.901578e-03 8.780503e-05 ; 0.483165 1.356180e-01 1.879272e-02 2.499575e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 4 77 - CE1_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 78 - CE1_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 79 - CE1_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 80 - CE1_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 81 - CE1_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 82 - CE1_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 83 - CE1_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 84 - CE1_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 85 - CE1_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 86 - CE1_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 87 - CE1_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 89 - CE1_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 90 - CE1_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 93 - CE1_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 94 - CE1_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 95 - CE1_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 96 - CE1_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 97 - CE1_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 98 - CE1_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 99 - CE1_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 100 - CE1_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 101 - CE1_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 102 - CE1_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 103 - CE1_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 104 - CE1_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 105 - CE1_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 106 - CE1_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 107 - CE1_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 108 - CE1_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 109 - CE1_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 110 - CE1_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 111 - CE1_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 112 - CE1_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 113 - CE1_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 114 - CE1_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 115 - CE1_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 116 - CE1_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 117 - CE1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 118 - CE1_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 120 - CE1_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 121 - CE1_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 122 - CE1_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 123 - CE1_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 124 - CE1_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 125 - CE1_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 126 - CE1_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 127 - CE1_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 128 - CE1_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 129 - CE1_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 130 - CE1_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 131 - CE1_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 132 - CE1_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 133 - CE1_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 134 - CE1_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 135 - CE1_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 136 - CE1_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 137 - CE1_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 138 - CE1_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 139 - CE1_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 140 - CE1_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 141 - CE1_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 142 - CE1_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 143 - CE1_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 144 - CE1_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 145 - CE1_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 146 - CE1_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 147 - CE1_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 148 - CE1_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 149 - CE1_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 150 - CE1_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 151 - CE1_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 152 - CE1_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 154 - CE1_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 155 - CE1_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 156 - CE1_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 157 - CE1_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 158 - CE1_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 159 - CE1_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 160 - CE1_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 161 - CE1_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 162 - CE1_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 163 - CE1_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 164 - CE1_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 165 - CE1_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 167 - CE1_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 169 - CE1_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 170 - CE1_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 171 - CE1_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 172 - CE1_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 173 - CE1_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 174 - CE1_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 175 - CE1_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 176 - CE1_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 177 - CE1_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 178 - CE1_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 179 - CE1_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 180 - CE1_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 181 - CE1_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 182 - CE1_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 183 - CE1_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 184 - CE1_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 185 - CE1_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 186 - CE1_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 187 - CE1_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 188 - CE1_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 189 - CE1_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 190 - CE1_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 191 - CE1_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 192 - CE1_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 193 - CE1_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 194 - CE1_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 195 - CE1_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 196 - CE1_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 197 - CE1_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 198 - CE1_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 199 - CE1_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 200 - CE1_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 201 - CE1_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 202 - CE1_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 203 - CE1_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 204 - CE1_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 206 - CE1_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 207 - CE1_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 208 - CE1_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 210 - CE1_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 211 - CE1_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 212 - CE1_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 213 - CE1_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 214 - CE1_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 215 - CE1_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 220 - CE1_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 221 - CE1_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 222 - CE1_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 234 - CE1_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 237 - CE1_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 238 - CE1_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 239 - CE1_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 240 - CE1_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 241 - CE1_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 242 - CE1_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 243 - CE1_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 244 - CE1_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 246 - CE1_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 247 - CE1_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 248 - CE1_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 249 - CE1_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 250 - CE1_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 251 - CE1_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 4 253 - CE1_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 254 - CE1_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 255 - CE1_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 4 256 - CE1_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 257 - CE1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 259 - CE1_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 260 - CE1_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 261 - CE1_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 262 - CE1_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 263 - CE1_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 264 - CE1_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 265 - CE1_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 266 - CE1_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 268 - CE1_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 269 - CE1_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 270 - CE1_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 273 - CE1_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 274 - CE1_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 275 - CE1_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 276 - CE1_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 277 - CE1_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 278 - CE1_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 280 - CE1_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 281 - CE1_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 282 - CE1_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 283 - CE1_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 284 - CE1_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 285 - CE1_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 286 - CE1_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 287 - CE1_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 288 - CE1_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 289 - CE1_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 290 - CE1_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 291 - CE1_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 292 - CE1_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 293 - CE1_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 294 - CE1_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 295 - CE1_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 297 - CE1_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 298 - CE1_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 299 - CE1_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 300 - CE1_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 301 - CE1_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 302 - CE1_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 303 - CE1_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 304 - CE1_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 305 - CE1_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 306 - CE1_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 307 - CE1_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 311 - CE1_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 312 - CE1_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 313 - CE1_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 314 - CE1_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 315 - CE1_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 319 - CE1_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 320 - CE1_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 321 - CE1_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 322 - CE1_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 323 - CE1_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 324 - CE1_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 325 - CE1_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 326 - CE1_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 327 - CE1_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 328 - CE1_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 329 - CE1_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 330 - CE1_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 332 - CE1_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 333 - CE1_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 336 - CE1_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 337 - CE1_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 338 - CE1_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 339 - CE1_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 340 - CE1_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 341 - CE1_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 342 - CE1_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 343 - CE1_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 344 - CE1_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 345 - CE1_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 346 - CE1_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 347 - CE1_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 348 - CE1_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 349 - CE1_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 350 - CE1_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 351 - CE1_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 352 - CE1_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 353 - CE1_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 354 - CE1_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 355 - CE1_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 356 - CE1_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 357 - CE1_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 358 - CE1_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 360 - CE1_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 361 - CE1_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 362 - CE1_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 363 - CE1_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 364 - CE1_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 366 - CE1_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 367 - CE1_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 369 - CE1_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 370 - CE1_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 371 - CE1_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 372 - CE1_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 373 - CE1_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 374 - CE1_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 375 - CE1_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 376 - CE1_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 377 - CE1_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 378 - CE1_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 379 - CE1_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 380 - CE1_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 381 - CE1_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 382 - CE1_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 383 - CE1_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 384 - CE1_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 385 - CE1_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 386 - CE1_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 387 - CE1_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 388 - CE1_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 389 - CE1_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 390 - CE1_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 391 - CE1_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 392 - CE1_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 393 - CE1_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 394 - CE1_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 395 - CE1_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 396 - CE1_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 397 - CE1_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 398 - CE1_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 399 - CE1_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 400 - CE1_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 401 - CE1_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 402 - CE1_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 403 - CE1_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 404 - CE1_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 405 - CE1_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 406 - CE1_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 407 - CE1_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 408 - CE1_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 409 - CE1_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 410 - CE1_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 411 - CE1_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 412 - CE1_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 413 - CE1_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 414 - CE1_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 415 - CE1_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 416 - CE1_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 417 - CE1_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 418 - CE1_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 419 - CE1_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 420 - CE1_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 422 - CE1_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 423 - CE1_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 426 - CE1_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 427 - CE1_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 428 - CE1_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 429 - CE1_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 430 - CE1_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 431 - CE1_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 432 - CE1_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 433 - CE1_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 434 - CE1_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 435 - CE1_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 436 - CE1_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 437 - CE1_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 438 - CE1_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 439 - CE1_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 440 - CE1_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 441 - CE1_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 442 - CE1_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 443 - CE1_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 444 - CE1_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 445 - CE1_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 446 - CE1_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 447 - CE1_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 448 - CE1_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 449 - CE1_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 451 - CE1_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 453 - CE1_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 454 - CE1_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 455 - CE1_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 456 - CE1_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 457 - CE1_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 458 - CE1_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 459 - CE1_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 460 - CE1_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 462 - CE1_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 463 - CE1_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 464 - CE1_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 465 - CE1_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 466 - CE1_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 467 - CE1_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 468 - CE1_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 469 - CE1_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 470 - CE1_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 471 - CE1_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 472 - CE1_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 473 - CE1_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 474 - CE1_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 475 - CE1_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 476 - CE1_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 477 - CE1_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 478 - CE1_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 479 - CE1_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 480 - CE1_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 481 - CE1_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 482 - CE1_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 483 - CE1_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 484 - CE1_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 485 - CE1_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 486 - CE1_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 487 - CE1_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 488 - CE1_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 489 - CE1_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 490 - CE1_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 491 - CE1_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 492 - CE1_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 493 - CE1_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 494 - CE1_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 495 - CE1_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 496 - CE1_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 497 - CE1_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 498 - CE1_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 499 - CE1_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 500 - CE1_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 501 - CE1_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 502 - CE1_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 503 - CE1_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 504 - CE1_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 505 - CE1_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 506 - CE1_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 507 - CE1_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 508 - CE1_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 509 - CE1_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 510 - CE1_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 511 - CE1_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 512 - CE1_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 513 - CE1_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 514 - CE1_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 515 - CE1_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 516 - CE1_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 517 - CE1_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 520 - CE1_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 521 - CE1_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 522 - CE1_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 523 - CE1_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 524 - CE1_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 525 - CE1_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 526 - CE1_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 527 - CE1_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 528 - CE1_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 529 - CE1_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 531 - CE1_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 532 - CE1_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 533 - CE1_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 534 - CE1_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 535 - CE1_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 536 - CE1_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 537 - CE1_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 538 - CE1_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 539 - CE1_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 540 - CE1_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 541 - CE1_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 542 - CE1_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 543 - CE1_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 544 - CE1_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 545 - CE1_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 546 - CE1_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 548 - CE1_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 549 - CE1_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 550 - CE1_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 551 - CE1_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 552 - CE1_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 553 - CE1_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 554 - CE1_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 556 - CE1_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 557 - CE1_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 558 - CE1_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 559 - CE1_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 560 - CE1_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 561 - CE1_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 562 - CE1_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 563 - CE1_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 564 - CE1_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 565 - CE1_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 566 - CE1_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 567 - CE1_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 568 - CE1_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 569 - CE1_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 570 - CE1_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 571 - CE1_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 572 - CE1_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 573 - CE1_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 574 - CE1_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 575 - CE1_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 576 - CE1_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 577 - CE1_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 578 - CE1_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 579 - CE1_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 580 - CE1_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 581 - CE1_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 582 - CE1_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 583 - CE1_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 584 - CE1_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 585 - CE1_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 586 - CE1_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 587 - CE1_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 588 - CE1_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 589 - CE1_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 590 - CE1_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 591 - CE1_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 592 - CE1_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 593 - CE1_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 594 - CE1_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 595 - CE1_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 596 - CE1_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 597 - CE1_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 598 - CE1_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 599 - CE1_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 600 - CE1_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 601 - CE1_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 602 - CE1_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 603 - CE1_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 604 - CE1_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 605 - CE1_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 606 - CE1_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 607 - CE1_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 608 - CE1_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 609 - CE1_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 610 - CE1_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 611 - CE1_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 612 - CE1_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 613 - CE1_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 614 - CE1_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 615 - CE1_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 616 - CE1_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 617 - CE1_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 618 - CE1_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 619 - CE1_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 620 - CE1_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 621 - CE1_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 622 - CE1_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 623 - CE1_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 624 - CE1_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 625 - CE1_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 626 - CE1_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 627 - CE1_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 628 - CE1_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 629 - CE1_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 630 - CE1_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 631 - CE1_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 632 - CE1_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 633 - CE1_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 634 - CE1_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 635 - CE1_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 636 - CE1_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 637 - CE1_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 638 - CE1_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 639 - CE1_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 640 - CE1_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 641 - CE1_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 642 - CE1_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 643 - CE1_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 644 - CE1_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 645 - CE1_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 646 - CE1_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 647 - CE1_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 648 - CE1_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 649 - CE1_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 650 - CE1_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 651 - CE1_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 652 - CE1_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 653 - CE1_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 654 - CE1_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 655 - CE1_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 656 - CE1_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 657 - CE1_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 658 - CE1_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 659 - CE1_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 660 - CE1_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 661 - CE1_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 662 - CE1_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 663 - CE1_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 664 - CE1_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 665 - CE1_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 666 - CE1_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 667 - CE1_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 668 - CE1_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 669 - CE1_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 670 - CE1_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 671 - CE1_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 672 - CE1_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 673 - CE1_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 674 - CE1_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 676 - CE1_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 677 - CE1_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 678 - CE1_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 679 - CE1_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 680 - CE1_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 681 - CE1_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 682 - CE1_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 683 - CE1_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 684 - CE1_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 685 - CE1_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 686 - CE1_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 687 - CE1_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 688 - CE1_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 689 - CE1_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 690 - CE1_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 691 - CE1_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 692 - CE1_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 693 - CE1_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 694 - CE1_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 695 - CE1_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 696 - CE1_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 697 - CE1_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 698 - CE1_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 699 - CE1_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 700 - CE1_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 701 - CE1_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 702 - CE1_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 703 - CE1_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 704 - CE1_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 705 - CE1_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 706 - CE1_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 707 - CE1_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 708 - CE1_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 709 - CE1_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 710 - CE1_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 711 - CE1_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 712 - CE1_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 713 - CE1_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 714 - CE1_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 715 - CE1_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 716 - CE1_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 717 - CE1_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 718 - CE1_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 719 - CE1_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 720 - CE1_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 721 - CE1_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 722 - CE1_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 723 - CE1_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 724 - CE1_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 725 - CE1_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 726 - CE1_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 727 - CE1_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 728 - CE1_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 729 - CE1_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 730 - CE1_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 731 - CE1_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 733 - CE1_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 734 - CE1_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 737 - CE1_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 738 - CE1_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 739 - CE1_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 740 - CE1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 741 - CE1_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 742 - CE1_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 743 - CE1_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 744 - CE1_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 745 - CE1_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 746 - CE1_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 748 - CE1_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 749 - CE1_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 750 - CE1_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 751 - CE1_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 752 - CE1_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 753 - CE1_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 754 - CE1_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 755 - CE1_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 756 - CE1_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 757 - CE1_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 758 - CE1_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 759 - CE1_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 760 - CE1_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 761 - CE1_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 763 - CE1_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 764 - CE1_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 765 - CE1_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 766 - CE1_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 767 - CE1_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 768 - CE1_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 769 - CE1_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 770 - CE1_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 771 - CE1_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 772 - CE1_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 773 - CE1_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 774 - CE1_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 775 - CE1_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 776 - CE1_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 777 - CE1_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 778 - CE1_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 779 - CE1_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 782 - CE1_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 789 - CE1_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 790 - CE1_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 791 - CE1_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 792 - CE1_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 4 793 - CE1_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 794 - CE1_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 795 - CE1_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 797 - CE1_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 798 - CE1_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 799 - CE1_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 800 - CE1_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 801 - CE1_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 802 - CE1_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 803 - CE1_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 804 - CE1_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 805 - CE1_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 806 - CE1_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 807 - CE1_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 808 - CE1_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 809 - CE1_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 810 - CE1_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 811 - CE1_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 812 - CE1_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 813 - CE1_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 814 - CE1_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 816 - CE1_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 817 - CE1_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 818 - CE1_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 819 - CE1_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 820 - CE1_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 821 - CE1_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 822 - CE1_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 823 - CE1_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 824 - CE1_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 825 - CE1_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 826 - CE1_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 827 - CE1_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 4 828 - CE1_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 829 - CE1_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 830 - CE1_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 831 - CE1_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 832 - CE1_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 833 - CE1_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 834 - CE1_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 835 - CE1_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 836 - CE1_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 837 - CE1_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 838 - CE1_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 839 - CE1_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 840 - CE1_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 841 - CE1_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 842 - CE1_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 843 - CE1_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 844 - CE1_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 845 - CE1_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 846 - CE1_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 847 - CE1_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 848 - CE1_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 849 - CE1_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 850 - CE1_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 851 - CE1_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 852 - CE1_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 853 - CE1_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 854 - CE1_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 855 - CE1_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 857 - CE1_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 858 - CE1_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 859 - CE1_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 860 - CE1_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 861 - CE1_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 862 - CE1_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 863 - CE1_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 864 - CE1_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 865 - CE1_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 866 - CE1_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 867 - CE1_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 868 - CE1_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 869 - CE1_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 870 - CE1_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 871 - CE1_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 872 - CE1_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 873 - CE1_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 874 - CE1_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 875 - CE1_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 876 - CE1_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 877 - CE1_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 878 - CE1_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 879 - CE1_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 880 - CE1_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 881 - CE1_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 882 - CE1_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 883 - CE1_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 884 - CE1_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 885 - CE1_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 886 - CE1_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 887 - CE1_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 888 - CE1_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 889 - CE1_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 890 - CE1_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 891 - CE1_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 892 - CE1_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 893 - CE1_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 894 - CE1_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 895 - CE1_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 896 - CE1_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 897 - CE1_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 898 - CE1_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 899 - CE1_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 900 - CE1_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 901 - CE1_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 902 - CE1_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 903 - CE1_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 904 - CE1_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 905 - CE1_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 906 - CE1_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 907 - CE1_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 908 - CE1_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 909 - CE1_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 910 - CE1_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 911 - CE1_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 912 - CE1_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 913 - CE1_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 914 - CE1_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 915 - CE1_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 916 - CE1_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 917 - CE1_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 918 - CE1_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 919 - CE1_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 920 - CE1_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 921 - CE1_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 922 - CE1_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 923 - CE1_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 924 - CE1_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 925 - CE1_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 926 - CE1_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 4 927 - CE1_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 928 - CE1_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 929 - CE1_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 930 - CE1_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 931 - CE1_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 932 - CE1_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 933 - CE1_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 934 - CE1_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 935 - CE1_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 936 - CE1_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 937 - CE1_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 938 - CE1_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 939 - CE1_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 940 - CE1_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 941 - CE1_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 942 - CE1_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 943 - CE1_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 944 - CE1_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 945 - CE1_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 946 - CE1_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 947 - CE1_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 948 - CE1_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 949 - CE1_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 950 - CE1_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 951 - CE1_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 952 - CE1_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 953 - CE1_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 954 - CE1_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 955 - CE1_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 956 - CE1_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 957 - CE1_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 958 - CE1_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 959 - CE1_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 960 - CE1_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 961 - CE1_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 962 - CE1_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 963 - CE1_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 964 - CE1_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 965 - CE1_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 967 - CE1_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 968 - CE1_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 969 - CE1_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 970 - CE1_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 971 - CE1_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 972 - CE1_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 973 - CE1_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 974 - CE1_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 975 - CE1_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 977 - CE1_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 979 - CE1_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 980 - CE1_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 981 - CE1_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 982 - CE1_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 4 983 - CE1_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 984 - CE1_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 985 - CE1_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 986 - CE1_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 987 - CE1_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 988 - CE1_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 989 - CE1_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 990 - CE1_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 992 - CE1_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 993 - CE1_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 994 - CE1_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 995 - CE1_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 996 - CE1_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 997 - CE1_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 998 - CE1_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 999 - CE1_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1000 - CE1_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1001 - CE1_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1002 - CE1_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1003 - CE1_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1004 - CE1_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1005 - CE1_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1006 - CE1_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1009 - CE1_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1010 - CE1_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1014 - CE1_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1015 - CE1_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1016 - CE1_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1017 - CE1_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1018 - CE1_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1019 - CE1_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1020 - CE1_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1021 - CE1_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1022 - CE1_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1023 - CE1_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1024 - CE1_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1025 - CE1_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1026 - CE1_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1027 - CE1_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1028 - CE1_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1029 - CE1_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1030 - CE1_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1031 - CE1_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1032 - CE1_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1033 - CE1_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1035 - CE1_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1036 - CE1_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1037 - CE1_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1038 - CE1_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1039 - CE1_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1040 - CE1_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1041 - CE1_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1042 - CE1_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1043 - CE1_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1044 - CE1_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1045 - CE1_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1046 - CE1_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1047 - CE1_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1048 - CE1_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1049 - CE1_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1050 - CE1_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1051 - CE1_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1052 - CE1_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1053 - CE1_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1054 - CE1_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1055 - CE1_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1056 - CE1_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1057 - CE1_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1058 - CE1_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1059 - CE1_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1060 - CE1_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1061 - CE1_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1062 - CE1_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1063 - CE1_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1064 - CE1_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1065 - CE1_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1066 - CE1_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1067 - CE1_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1068 - CE1_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1069 - CE1_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1070 - CE1_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1071 - CE1_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1072 - CE1_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1073 - CE1_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1074 - CE1_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1075 - CE1_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1076 - CE1_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1077 - CE1_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 4 1078 - CE1_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1079 - CE1_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1080 - CE1_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1083 - CE1_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1084 - CE1_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1085 - CE1_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1089 - CE1_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1090 - CE1_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1091 - CE1_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1092 - CE1_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1093 - CE1_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1094 - CE1_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1095 - CE1_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1096 - CE1_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1097 - CE1_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1098 - CE1_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1099 - CE1_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1100 - CE1_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1101 - CE1_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1102 - CE1_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1103 - CE1_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1104 - CE1_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1105 - CE1_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1106 - CE1_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1107 - CE1_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1108 - CE1_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1109 - CE1_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1110 - CE1_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1111 - CE1_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1112 - CE1_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1113 - CE1_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1114 - CE1_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1115 - CE1_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1116 - CE1_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1117 - CE1_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1118 - CE1_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1119 - CE1_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1120 - CE1_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1123 - CE1_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 1124 - CE1_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 1125 - CE1_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 4 1126 - CE1_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1127 - CE1_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1128 - CE1_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1129 - CE1_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1130 - CE1_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1131 - CE1_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1132 - CE1_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1133 - CE1_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1134 - CE1_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1135 - CE1_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1136 - CE1_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1137 - CE1_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1138 - CE1_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1139 - CE1_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1140 - CE1_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1141 - CE1_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1143 - CE1_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1149 - CE1_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1150 - CE1_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1151 - CE1_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1152 - CE1_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1153 - CE1_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1154 - CE1_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1155 - CE1_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1156 - CE1_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1157 - CE1_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1158 - CE1_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1159 - CE1_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1160 - CE1_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1161 - CE1_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1162 - CE1_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1163 - CE1_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1164 - CE1_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1165 - CE1_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1166 - CE1_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1167 - CE1_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1168 - CE1_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1169 - CE1_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1170 - CE1_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1172 - CE1_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1174 - CE1_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1175 - CE1_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1176 - CE1_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1178 - CE1_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1179 - CE1_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1181 - CE1_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1182 - CE1_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1183 - CE1_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1184 - CE1_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1185 - CE1_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1186 - CE1_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1187 - CE1_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1188 - CE1_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1189 - CE1_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1190 - CE1_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1191 - CE1_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1192 - CE1_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1197 - CE1_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1199 - CE1_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1200 - CE1_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1201 - CE1_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1202 - CE1_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1203 - CE1_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1204 - CE1_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1205 - CE1_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1206 - CE1_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1207 - CE1_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1208 - CE1_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1209 - CE1_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1210 - CE1_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1211 - CE1_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1212 - CE1_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1213 - CE1_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1214 - CE1_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1215 - CE1_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1216 - CE1_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1217 - CE1_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1218 - CE1_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1219 - CE1_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1220 - CE1_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1222 - CE1_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1223 - CE1_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1224 - CE1_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1226 - CE1_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1227 - CE1_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1228 - CE1_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1230 - CE1_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1231 - CE1_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1232 - CE1_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1233 - CE1_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1236 - CE1_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1237 - CG_Lyso_1 CA_Lyso_158 1 1.385881e-01 1.607761e-03 ; 0.475791 2.986552e+00 9.703000e-01 7.883750e-05 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 4 1237 - CE1_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1238 - CG_Lyso_1 CB_Lyso_158 1 2.313110e-02 4.459284e-05 ; 0.352786 2.999630e+00 9.991702e-01 1.020067e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1238 - CE1_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1239 - CG_Lyso_1 CG_Lyso_158 1 1.115070e-02 1.036300e-05 ; 0.312390 2.999569e+00 9.990338e-01 9.234775e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1239 - CE1_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1240 - CG_Lyso_1 CD1_Lyso_158 1 1.374509e-02 1.873530e-05 ; 0.332981 2.521011e+00 9.818047e-01 3.445997e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1240 - CG_Lyso_1 CD2_Lyso_158 1 8.143509e-03 5.526608e-06 ; 0.296443 2.999884e+00 9.997408e-01 7.429450e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1241 - CE1_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 4 1242 - CG_Lyso_1 NE1_Lyso_158 1 1.328779e-02 1.878868e-05 ; 0.335022 2.349357e+00 9.504008e-01 4.901575e-03 0.001403 0.001199 4.822483e-06 0.522766 True md_ensemble 4 1242 - CE1_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1243 - CG_Lyso_1 CE2_Lyso_158 1 1.043913e-02 1.079549e-05 ; 0.318002 2.523635e+00 9.903911e-01 3.455740e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1243 - CE1_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1244 - CG_Lyso_1 CE3_Lyso_158 1 9.920916e-03 8.202965e-06 ; 0.306363 2.999665e+00 9.992482e-01 6.555275e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1244 - CE1_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1245 - CG_Lyso_1 CZ2_Lyso_158 1 2.038173e-02 4.229961e-05 ; 0.357149 2.455193e+00 9.415468e-01 3.830172e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1245 - CG_Lyso_1 CZ3_Lyso_158 1 1.919015e-02 3.084242e-05 ; 0.342251 2.985029e+00 9.669908e-01 5.608300e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1246 - CE1_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1247 - CG_Lyso_1 CH2_Lyso_158 1 2.841130e-02 7.211670e-05 ; 0.369338 2.798250e+00 9.185651e-01 1.731617e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1247 - CE1_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1248 - CG_Lyso_1 C_Lyso_158 1 4.398732e-02 4.153825e-04 ; 0.459748 1.164520e+00 1.632268e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1248 - CE1_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1249 - CG_Lyso_1 O_Lyso_158 1 2.518156e-02 1.119091e-04 ; 0.405475 1.416576e+00 2.872227e-02 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 4 1249 - CE1_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1250 - CE1_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1251 - CG_Lyso_1 CA_Lyso_159 1 0.000000e+00 4.930252e-05 ; 0.437595 -4.930252e-05 2.972250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 4 1251 - CE1_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1252 - CE1_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1253 - CE1_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1254 - CE1_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1255 - CE1_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1256 - CE1_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1257 - CE1_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1258 - CE1_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1259 - CE1_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 4 1260 - CE1_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1261 - CE1_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1262 - CE1_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1263 - CG_Lyso_1 N_Lyso_161 1 0.000000e+00 5.707604e-06 ; 0.365627 -5.707604e-06 2.914750e-05 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 4 1263 - CE1_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1264 - CG_Lyso_1 CA_Lyso_161 1 1.160396e-01 1.442997e-03 ; 0.481330 2.332851e+00 3.527570e-01 1.887890e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 4 1264 - CE1_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1265 - CG_Lyso_1 CB_Lyso_161 1 3.514432e-02 1.371358e-04 ; 0.396780 2.251642e+00 8.394787e-01 5.389942e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1265 - CE1_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1266 - CG_Lyso_1 CG_Lyso_161 1 4.502229e-02 2.253447e-04 ; 0.413590 2.248785e+00 2.111548e-01 1.364450e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1266 - CE1_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1267 - CG_Lyso_1 CD1_Lyso_161 1 2.715015e-02 1.130191e-04 ; 0.401079 1.630543e+00 6.108466e-02 1.578595e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1267 - CE1_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1268 - CG_Lyso_1 CD2_Lyso_161 1 2.715015e-02 1.130191e-04 ; 0.401079 1.630543e+00 6.108466e-02 1.578595e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1268 - CE1_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1269 - CG_Lyso_1 CE1_Lyso_161 1 2.193019e-02 9.523909e-05 ; 0.403920 1.262436e+00 2.032979e-02 6.938025e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1269 - CE1_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1270 - CG_Lyso_1 CE2_Lyso_161 1 2.193019e-02 9.523909e-05 ; 0.403920 1.262436e+00 2.032979e-02 6.938025e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1270 - CG_Lyso_1 CZ_Lyso_161 1 2.154213e-02 1.158785e-04 ; 0.418587 1.001185e+00 1.131755e-02 2.501600e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1271 - CE1_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 4 1272 - CG_Lyso_1 OH_Lyso_161 1 0.000000e+00 3.177373e-06 ; 0.348208 -3.177373e-06 4.629775e-04 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 4 1272 - CE1_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1273 - CG_Lyso_1 C_Lyso_161 1 3.978872e-02 1.983454e-04 ; 0.413311 1.995435e+00 1.051610e-01 5.652250e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1273 - CE1_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 4 1274 - CG_Lyso_1 O_Lyso_161 1 1.086877e-02 1.409829e-05 ; 0.330241 2.094761e+00 1.612558e-01 1.471787e-03 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 4 1274 - CE1_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 4 1275 - CG_Lyso_1 N_Lyso_162 1 1.692586e-02 7.518928e-05 ; 0.405447 9.525447e-01 1.014825e-02 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 4 1275 - CE1_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 4 1276 - CG_Lyso_1 CA_Lyso_162 1 8.701609e-02 9.991076e-04 ; 0.474973 1.894641e+00 1.147838e-01 1.640845e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 4 1276 - CE1_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1277 - CG_Lyso_1 CB_Lyso_162 1 3.887208e-02 1.682527e-04 ; 0.403696 2.245193e+00 1.840958e-01 5.001450e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1277 - CE1_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1278 - CG_Lyso_1 CG_Lyso_162 1 1.781408e-02 3.714432e-05 ; 0.357428 2.135868e+00 2.236974e-01 1.861937e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1278 - CE1_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1279 - CG_Lyso_1 CD_Lyso_162 1 3.362645e-02 1.447669e-04 ; 0.403334 1.952687e+00 2.190506e-01 2.749233e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1279 - CE1_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 4 1280 - CG_Lyso_1 CE_Lyso_162 1 2.178461e-02 7.429694e-05 ; 0.387975 1.596866e+00 2.031805e-01 5.662550e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 4 1280 - CE1_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 4 1281 - CG_Lyso_1 NZ_Lyso_162 1 1.329688e-02 6.099738e-05 ; 0.407624 7.246498e-01 3.950252e-02 7.780952e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 4 1281 - CE1_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 4 1282 - CG_Lyso_1 C_Lyso_162 1 0.000000e+00 3.931034e-06 ; 0.354440 -3.931034e-06 1.582222e-03 1.438245e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 4 1282 - CE1_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1283 - CG_Lyso_1 O1_Lyso_162 1 0.000000e+00 1.783088e-06 ; 0.331842 -1.783088e-06 6.423725e-04 8.452500e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 4 1283 - CE1_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 4 1284 - CG_Lyso_1 O2_Lyso_162 1 0.000000e+00 3.322285e-07 ; 0.288483 -3.322285e-07 6.423725e-04 1.991842e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 4 1284 - CE2_BNZ_1 SD_Lyso_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 5 5 - CE2_BNZ_1 CE_Lyso_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 6 - SD_Lyso_1 CZ_BNZ_1 1 6.431424e-04 8.944480e-07 ; 0.334099 1.156110e-01 1.280000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 5 6 - CE2_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 7 - SD_Lyso_1 C_Lyso_1 1 0.000000e+00 1.700464e-06 ; 0.330532 -1.700464e-06 9.989476e-01 4.353313e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 7 - CE2_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 8 - SD_Lyso_1 O_Lyso_1 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 4.029212e-02 2.005230e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 5 8 - SD_Lyso_1 N_Lyso_2 1 4.141537e-04 3.600274e-07 ; 0.308932 1.191043e-01 9.940749e-01 9.807999e-02 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 5 9 - CE2_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 10 - SD_Lyso_1 CA_Lyso_2 1 3.432612e-03 1.891496e-05 ; 0.420272 1.557342e-01 9.893391e-01 4.788133e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 5 10 - CE2_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 11 - SD_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.185741e-05 ; 0.388597 -1.185741e-05 6.613787e-03 5.840835e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 11 - CE2_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 12 - SD_Lyso_1 CG_Lyso_2 1 0.000000e+00 2.676793e-06 ; 0.343269 -2.676793e-06 1.684602e-03 1.753902e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 12 - CE2_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 13 - SD_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.007390e-06 ; 0.316422 -1.007390e-06 1.203892e-03 4.223022e-03 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 5 13 - CE2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 14 - CE2_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 15 - SD_Lyso_1 C_Lyso_2 1 4.435835e-03 2.109199e-05 ; 0.410069 2.332239e-01 6.174213e-01 6.622172e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 15 - SD_Lyso_1 O_Lyso_2 1 1.192120e-03 1.689646e-06 ; 0.335155 2.102733e-01 8.921299e-01 1.495083e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 5 16 - CE2_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 17 - CE2_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 18 - SD_Lyso_1 CA_Lyso_3 1 0.000000e+00 9.432248e-06 ; 0.381257 -9.432248e-06 8.688000e-05 5.347722e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 5 18 - CE2_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 19 - CE2_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 20 - CE2_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 21 - CE2_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 22 - CE2_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 25 - CE2_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 26 - CE2_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 27 - CE2_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 28 - CE2_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 29 - CE2_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 30 - CE2_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 31 - CE2_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 32 - CE2_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 33 - CE2_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 34 - CE2_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 35 - CE2_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 36 - CE2_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 37 - SD_Lyso_1 CA_Lyso_5 1 6.486904e-03 3.097676e-05 ; 0.410361 3.396089e-01 9.924230e-01 1.080045e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 5 37 - CE2_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 38 - SD_Lyso_1 CB_Lyso_5 1 1.640382e-03 1.991840e-06 ; 0.326627 3.377345e-01 9.989563e-01 1.404013e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 38 - CE2_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 39 - SD_Lyso_1 CG_Lyso_5 1 1.720638e-03 2.598680e-06 ; 0.338722 2.848172e-01 9.714976e-01 3.820797e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 39 - CE2_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 40 - SD_Lyso_1 CD_Lyso_5 1 1.427733e-03 1.960618e-06 ; 0.333394 2.599208e-01 5.375023e-01 3.430387e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 40 - CE2_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 41 - SD_Lyso_1 OE1_Lyso_5 1 1.121903e-03 1.272059e-06 ; 0.322918 2.473678e-01 3.068043e-01 2.499397e-03 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 5 41 - CE2_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 42 - SD_Lyso_1 OE2_Lyso_5 1 1.121903e-03 1.272059e-06 ; 0.322918 2.473678e-01 3.068043e-01 2.499397e-03 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 5 42 - SD_Lyso_1 C_Lyso_5 1 3.076579e-03 7.136452e-06 ; 0.363833 3.315843e-01 8.490414e-01 2.501900e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 43 - CE2_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 44 - SD_Lyso_1 O_Lyso_5 1 2.487145e-03 6.847393e-06 ; 0.374373 2.258484e-01 1.086394e-01 7.395950e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 5 44 - CE2_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 45 - SD_Lyso_1 N_Lyso_6 1 1.820742e-03 2.526281e-06 ; 0.333969 3.280614e-01 7.928271e-01 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 5 45 - CE2_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 46 - SD_Lyso_1 CA_Lyso_6 1 4.916471e-03 1.798883e-05 ; 0.392547 3.359265e-01 9.238443e-01 2.501575e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 5 46 - SD_Lyso_1 CB_Lyso_6 1 5.073163e-03 2.085119e-05 ; 0.400229 3.085792e-01 5.428137e-01 4.874950e-04 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 47 - SD_Lyso_1 CG_Lyso_6 1 4.229348e-03 2.033376e-05 ; 0.410825 2.199223e-01 9.681465e-02 5.008950e-04 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 48 - SD_Lyso_1 SD_Lyso_6 1 0.000000e+00 3.427165e-06 ; 0.350411 -3.427165e-06 2.441000e-04 5.751325e-04 0.005246 0.001345 2.724050e-06 0.498466 True md_ensemble 5 49 - SD_Lyso_1 CE_Lyso_6 1 0.000000e+00 5.536308e-06 ; 0.364699 -5.536308e-06 9.813875e-04 2.544975e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 5 50 - SD_Lyso_1 C_Lyso_6 1 0.000000e+00 3.121637e-06 ; 0.347695 -3.121637e-06 4.276675e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 5 51 - CE2_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 55 - CE2_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 56 - CE2_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 57 - CE2_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 58 - CE2_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 59 - CE2_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 60 - CE2_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 61 - CE2_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 62 - CE2_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 63 - CE2_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 64 - CE2_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 65 - CE2_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 66 - CE2_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 67 - CE2_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 68 - SD_Lyso_1 NH1_Lyso_8 1 0.000000e+00 2.323372e-06 ; 0.339242 -2.323372e-06 4.783000e-05 3.921725e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 5 68 - CE2_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 69 - SD_Lyso_1 NH2_Lyso_8 1 0.000000e+00 2.323372e-06 ; 0.339242 -2.323372e-06 4.783000e-05 3.921725e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 5 69 - CE2_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 70 - CE2_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 71 - CE2_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 72 - CE2_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 73 - CE2_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 74 - CE2_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 75 - SD_Lyso_1 CG1_Lyso_9 1 5.394954e-03 4.838878e-05 ; 0.455819 1.503733e-01 2.503794e-02 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 5 75 - CE2_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 76 - SD_Lyso_1 CG2_Lyso_9 1 0.000000e+00 6.827020e-06 ; 0.371124 -6.827020e-06 8.891250e-05 2.730000e-06 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 5 76 - CE2_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 77 - SD_Lyso_1 CD_Lyso_9 1 4.698613e-03 1.832472e-05 ; 0.396745 3.011911e-01 4.701733e-01 3.562500e-06 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 5 77 - CE2_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 78 - CE2_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 79 - CE2_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 80 - CE2_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 81 - CE2_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 82 - CE2_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 83 - CE2_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 84 - CE2_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 85 - CE2_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 86 - CE2_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 87 - CE2_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 89 - CE2_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 90 - CE2_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 93 - CE2_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 94 - CE2_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 95 - CE2_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 96 - CE2_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 97 - CE2_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 98 - CE2_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 99 - CE2_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 100 - CE2_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 101 - CE2_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 102 - CE2_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 103 - CE2_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 104 - CE2_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 105 - CE2_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 106 - CE2_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 107 - CE2_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 108 - CE2_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 109 - CE2_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 110 - CE2_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 111 - CE2_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 112 - CE2_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 113 - CE2_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 114 - CE2_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 115 - CE2_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 116 - CE2_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 117 - CE2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 118 - CE2_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 120 - CE2_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 121 - CE2_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 122 - CE2_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 123 - CE2_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 124 - CE2_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 125 - CE2_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 126 - CE2_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 127 - CE2_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 128 - CE2_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 129 - CE2_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 130 - CE2_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 131 - CE2_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 132 - CE2_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 133 - CE2_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 134 - CE2_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 135 - CE2_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 136 - CE2_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 137 - CE2_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 138 - CE2_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 139 - CE2_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 140 - CE2_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 141 - CE2_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 142 - CE2_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 143 - CE2_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 144 - CE2_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 145 - CE2_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 146 - CE2_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 147 - CE2_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 148 - CE2_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 149 - CE2_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 150 - CE2_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 151 - CE2_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 152 - CE2_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 154 - CE2_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 155 - CE2_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 156 - CE2_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 157 - CE2_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 158 - CE2_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 159 - CE2_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 160 - CE2_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 161 - CE2_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 162 - CE2_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 163 - CE2_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 164 - CE2_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 165 - CE2_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 167 - CE2_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 169 - CE2_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 170 - CE2_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 171 - CE2_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 172 - CE2_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 173 - CE2_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 174 - CE2_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 175 - CE2_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 176 - CE2_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 177 - CE2_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 178 - CE2_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 179 - CE2_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 180 - CE2_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 181 - CE2_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 182 - CE2_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 183 - CE2_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 184 - CE2_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 185 - CE2_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 186 - CE2_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 187 - CE2_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 188 - CE2_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 189 - CE2_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 190 - CE2_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 191 - CE2_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 192 - CE2_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 193 - CE2_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 194 - CE2_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 195 - CE2_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 196 - CE2_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 197 - CE2_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 198 - CE2_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 199 - CE2_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 200 - CE2_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 201 - CE2_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 202 - CE2_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 203 - CE2_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 204 - CE2_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 206 - CE2_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 207 - CE2_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 208 - CE2_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 210 - CE2_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 211 - CE2_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 212 - CE2_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 213 - CE2_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 214 - CE2_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 215 - CE2_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 220 - CE2_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 221 - CE2_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 222 - CE2_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 234 - CE2_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 237 - CE2_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 238 - CE2_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 239 - CE2_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 240 - CE2_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 241 - CE2_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 242 - CE2_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 243 - CE2_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 244 - CE2_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 246 - CE2_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 247 - CE2_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 248 - CE2_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 249 - CE2_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 250 - CE2_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 251 - CE2_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 5 253 - CE2_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 254 - CE2_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 255 - CE2_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 5 256 - CE2_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 257 - CE2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 259 - CE2_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 260 - CE2_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 261 - CE2_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 262 - CE2_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 263 - CE2_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 264 - CE2_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 265 - CE2_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 266 - CE2_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 268 - CE2_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 269 - CE2_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 270 - CE2_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 273 - CE2_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 274 - CE2_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 275 - CE2_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 276 - CE2_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 277 - CE2_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 278 - CE2_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 280 - CE2_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 281 - CE2_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 282 - CE2_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 283 - CE2_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 284 - CE2_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 285 - CE2_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 286 - CE2_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 287 - CE2_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 288 - CE2_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 289 - CE2_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 290 - CE2_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 291 - CE2_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 292 - CE2_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 293 - CE2_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 294 - CE2_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 295 - CE2_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 297 - CE2_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 298 - CE2_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 299 - CE2_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 300 - CE2_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 301 - CE2_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 302 - CE2_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 303 - CE2_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 304 - CE2_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 305 - CE2_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 306 - CE2_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 307 - CE2_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 311 - CE2_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 312 - CE2_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 313 - CE2_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 314 - CE2_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 315 - CE2_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 319 - CE2_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 320 - CE2_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 321 - CE2_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 322 - CE2_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 323 - CE2_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 324 - CE2_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 325 - CE2_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 326 - CE2_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 327 - CE2_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 328 - CE2_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 329 - CE2_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 330 - CE2_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 332 - CE2_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 333 - CE2_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 336 - CE2_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 337 - CE2_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 338 - CE2_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 339 - CE2_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 340 - CE2_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 341 - CE2_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 342 - CE2_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 343 - CE2_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 344 - CE2_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 345 - CE2_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 346 - CE2_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 347 - CE2_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 348 - CE2_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 349 - CE2_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 350 - CE2_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 351 - CE2_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 352 - CE2_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 353 - CE2_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 354 - CE2_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 355 - CE2_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 356 - CE2_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 357 - CE2_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 358 - CE2_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 360 - CE2_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 361 - CE2_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 362 - CE2_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 363 - CE2_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 364 - CE2_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 366 - CE2_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 367 - CE2_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 369 - CE2_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 370 - CE2_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 371 - CE2_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 372 - CE2_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 373 - CE2_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 374 - CE2_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 375 - CE2_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 376 - CE2_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 377 - CE2_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 378 - CE2_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 379 - CE2_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 380 - CE2_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 381 - CE2_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 382 - CE2_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 383 - CE2_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 384 - CE2_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 385 - CE2_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 386 - CE2_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 387 - CE2_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 388 - CE2_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 389 - CE2_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 390 - CE2_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 391 - CE2_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 392 - CE2_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 393 - CE2_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 394 - CE2_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 395 - CE2_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 396 - CE2_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 397 - CE2_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 398 - CE2_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 399 - CE2_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 400 - CE2_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 401 - CE2_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 402 - CE2_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 403 - CE2_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 404 - CE2_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 405 - CE2_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 406 - CE2_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 407 - CE2_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 408 - CE2_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 409 - CE2_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 410 - CE2_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 411 - CE2_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 412 - CE2_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 413 - CE2_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 414 - CE2_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 415 - CE2_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 416 - CE2_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 417 - CE2_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 418 - CE2_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 419 - CE2_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 420 - CE2_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 422 - CE2_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 423 - CE2_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 426 - CE2_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 427 - CE2_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 428 - CE2_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 429 - CE2_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 430 - CE2_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 431 - CE2_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 432 - CE2_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 433 - CE2_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 434 - CE2_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 435 - CE2_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 436 - CE2_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 437 - CE2_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 438 - CE2_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 439 - CE2_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 440 - CE2_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 441 - CE2_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 442 - CE2_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 443 - CE2_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 444 - CE2_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 445 - CE2_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 446 - CE2_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 447 - CE2_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 448 - CE2_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 449 - CE2_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 451 - CE2_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 453 - CE2_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 454 - CE2_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 455 - CE2_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 456 - CE2_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 457 - CE2_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 458 - CE2_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 459 - CE2_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 460 - CE2_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 462 - CE2_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 463 - CE2_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 464 - CE2_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 465 - CE2_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 466 - CE2_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 467 - CE2_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 468 - CE2_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 469 - CE2_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 470 - CE2_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 471 - CE2_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 472 - CE2_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 473 - CE2_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 474 - CE2_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 475 - CE2_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 476 - CE2_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 477 - CE2_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 478 - CE2_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 479 - CE2_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 480 - CE2_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 481 - CE2_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 482 - CE2_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 483 - CE2_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 484 - CE2_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 485 - CE2_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 486 - CE2_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 487 - CE2_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 488 - CE2_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 489 - CE2_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 490 - CE2_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 491 - CE2_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 492 - CE2_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 493 - CE2_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 494 - CE2_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 495 - CE2_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 496 - CE2_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 497 - CE2_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 498 - CE2_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 499 - CE2_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 500 - CE2_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 501 - CE2_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 502 - CE2_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 503 - CE2_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 504 - CE2_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 505 - CE2_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 506 - CE2_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 507 - CE2_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 508 - CE2_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 509 - CE2_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 510 - CE2_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 511 - CE2_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 512 - CE2_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 513 - CE2_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 514 - CE2_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 515 - CE2_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 516 - CE2_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 517 - CE2_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 520 - CE2_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 521 - CE2_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 522 - CE2_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 523 - CE2_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 524 - CE2_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 525 - CE2_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 526 - CE2_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 527 - CE2_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 528 - CE2_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 529 - CE2_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 531 - CE2_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 532 - CE2_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 533 - CE2_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 534 - CE2_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 535 - CE2_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 536 - CE2_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 537 - CE2_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 538 - CE2_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 539 - CE2_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 540 - CE2_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 541 - CE2_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 542 - CE2_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 543 - CE2_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 544 - CE2_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 545 - CE2_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 546 - CE2_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 548 - CE2_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 549 - CE2_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 550 - CE2_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 551 - CE2_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 552 - CE2_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 553 - CE2_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 554 - CE2_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 556 - CE2_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 557 - CE2_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 558 - CE2_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 559 - CE2_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 560 - CE2_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 561 - CE2_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 562 - CE2_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 563 - CE2_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 564 - CE2_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 565 - CE2_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 566 - CE2_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 567 - CE2_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 568 - CE2_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 569 - CE2_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 570 - CE2_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 571 - CE2_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 572 - CE2_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 573 - CE2_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 574 - CE2_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 575 - CE2_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 576 - CE2_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 577 - CE2_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 578 - CE2_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 579 - CE2_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 580 - CE2_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 581 - CE2_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 582 - CE2_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 583 - CE2_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 584 - CE2_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 585 - CE2_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 586 - CE2_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 587 - CE2_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 588 - CE2_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 589 - CE2_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 590 - CE2_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 591 - CE2_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 592 - CE2_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 593 - CE2_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 594 - CE2_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 595 - CE2_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 596 - CE2_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 597 - CE2_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 598 - CE2_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 599 - CE2_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 600 - CE2_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 601 - CE2_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 602 - CE2_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 603 - CE2_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 604 - CE2_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 605 - CE2_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 606 - CE2_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 607 - CE2_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 608 - CE2_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 609 - CE2_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 610 - CE2_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 611 - CE2_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 612 - CE2_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 613 - CE2_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 614 - CE2_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 615 - CE2_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 616 - CE2_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 617 - CE2_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 618 - CE2_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 619 - CE2_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 620 - CE2_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 621 - CE2_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 622 - CE2_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 623 - CE2_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 624 - CE2_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 625 - CE2_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 626 - CE2_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 627 - CE2_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 628 - CE2_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 629 - CE2_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 630 - CE2_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 631 - CE2_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 632 - CE2_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 633 - CE2_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 634 - CE2_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 635 - CE2_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 636 - CE2_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 637 - CE2_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 638 - CE2_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 639 - CE2_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 640 - CE2_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 641 - CE2_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 642 - CE2_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 643 - CE2_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 644 - CE2_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 645 - CE2_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 646 - CE2_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 647 - CE2_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 648 - CE2_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 649 - CE2_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 650 - CE2_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 651 - CE2_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 652 - CE2_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 653 - CE2_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 654 - CE2_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 655 - CE2_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 656 - CE2_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 657 - CE2_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 658 - CE2_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 659 - CE2_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 660 - CE2_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 661 - CE2_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 662 - CE2_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 663 - CE2_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 664 - CE2_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 665 - CE2_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 666 - CE2_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 667 - CE2_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 668 - CE2_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 669 - CE2_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 670 - CE2_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 671 - CE2_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 672 - CE2_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 673 - CE2_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 674 - CE2_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 676 - CE2_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 677 - CE2_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 678 - CE2_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 679 - CE2_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 680 - CE2_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 681 - CE2_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 682 - CE2_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 683 - CE2_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 684 - CE2_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 685 - CE2_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 686 - CE2_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 687 - CE2_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 688 - CE2_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 689 - CE2_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 690 - CE2_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 691 - CE2_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 692 - CE2_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 693 - CE2_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 694 - CE2_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 695 - CE2_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 696 - CE2_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 697 - CE2_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 698 - CE2_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 699 - CE2_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 700 - CE2_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 701 - CE2_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 702 - CE2_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 703 - CE2_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 704 - CE2_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 705 - CE2_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 706 - CE2_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 707 - CE2_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 708 - CE2_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 709 - CE2_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 710 - CE2_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 711 - CE2_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 712 - CE2_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 713 - CE2_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 714 - CE2_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 715 - CE2_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 716 - CE2_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 717 - CE2_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 718 - CE2_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 719 - CE2_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 720 - CE2_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 721 - CE2_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 722 - CE2_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 723 - CE2_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 724 - CE2_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 725 - CE2_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 726 - CE2_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 727 - CE2_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 728 - CE2_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 729 - CE2_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 730 - CE2_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 731 - CE2_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 733 - CE2_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 734 - CE2_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 737 - CE2_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 738 - CE2_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 739 - CE2_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 740 - CE2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 741 - CE2_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 742 - CE2_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 743 - CE2_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 744 - CE2_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 745 - CE2_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 746 - CE2_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 748 - CE2_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 749 - CE2_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 750 - CE2_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 751 - CE2_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 752 - CE2_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 753 - CE2_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 754 - CE2_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 755 - CE2_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 756 - CE2_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 757 - CE2_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 758 - CE2_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 759 - CE2_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 760 - CE2_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 761 - CE2_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 763 - CE2_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 764 - CE2_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 765 - CE2_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 766 - CE2_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 767 - CE2_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 768 - CE2_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 769 - CE2_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 770 - CE2_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 771 - CE2_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 772 - CE2_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 773 - CE2_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 774 - CE2_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 775 - CE2_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 776 - CE2_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 777 - CE2_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 778 - CE2_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 779 - CE2_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 782 - CE2_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 789 - CE2_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 790 - CE2_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 791 - CE2_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 792 - CE2_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 5 793 - CE2_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 794 - CE2_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 795 - CE2_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 797 - CE2_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 798 - CE2_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 799 - CE2_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 800 - CE2_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 801 - CE2_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 802 - CE2_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 803 - CE2_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 804 - CE2_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 805 - CE2_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 806 - CE2_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 807 - CE2_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 808 - CE2_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 809 - CE2_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 810 - CE2_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 811 - CE2_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 812 - CE2_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 813 - CE2_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 814 - CE2_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 816 - CE2_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 817 - CE2_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 818 - CE2_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 819 - CE2_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 820 - CE2_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 821 - CE2_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 822 - CE2_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 823 - CE2_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 824 - CE2_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 825 - CE2_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 826 - CE2_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 827 - CE2_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 5 828 - CE2_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 829 - CE2_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 830 - CE2_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 831 - CE2_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 832 - CE2_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 833 - CE2_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 834 - CE2_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 835 - CE2_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 836 - CE2_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 837 - CE2_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 838 - CE2_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 839 - CE2_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 840 - CE2_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 841 - CE2_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 842 - CE2_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 843 - CE2_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 844 - CE2_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 845 - CE2_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 846 - CE2_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 847 - CE2_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 848 - CE2_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 849 - CE2_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 850 - CE2_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 851 - CE2_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 852 - CE2_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 853 - CE2_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 854 - CE2_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 855 - CE2_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 857 - CE2_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 858 - CE2_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 859 - CE2_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 860 - CE2_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 861 - CE2_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 862 - CE2_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 863 - CE2_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 864 - CE2_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 865 - CE2_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 866 - CE2_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 867 - CE2_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 868 - CE2_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 869 - CE2_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 870 - CE2_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 871 - CE2_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 872 - CE2_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 873 - CE2_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 874 - CE2_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 875 - CE2_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 876 - CE2_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 877 - CE2_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 878 - CE2_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 879 - CE2_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 880 - CE2_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 881 - CE2_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 882 - CE2_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 883 - CE2_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 884 - CE2_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 885 - CE2_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 886 - CE2_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 887 - CE2_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 888 - CE2_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 889 - CE2_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 890 - CE2_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 891 - CE2_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 892 - CE2_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 893 - CE2_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 894 - CE2_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 895 - CE2_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 896 - CE2_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 897 - CE2_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 898 - CE2_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 899 - CE2_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 900 - CE2_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 901 - CE2_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 902 - CE2_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 903 - CE2_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 904 - CE2_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 905 - CE2_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 906 - CE2_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 907 - CE2_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 908 - CE2_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 909 - CE2_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 910 - CE2_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 911 - CE2_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 912 - CE2_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 913 - CE2_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 914 - CE2_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 915 - CE2_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 916 - CE2_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 917 - CE2_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 918 - CE2_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 919 - CE2_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 920 - CE2_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 921 - CE2_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 922 - CE2_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 923 - CE2_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 924 - CE2_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 925 - CE2_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 926 - CE2_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 5 927 - CE2_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 928 - CE2_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 929 - CE2_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 930 - CE2_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 931 - CE2_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 932 - CE2_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 933 - CE2_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 934 - CE2_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 935 - CE2_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 936 - CE2_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 937 - CE2_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 938 - CE2_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 939 - CE2_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 940 - CE2_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 941 - CE2_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 942 - CE2_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 943 - CE2_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 944 - CE2_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 945 - CE2_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 946 - CE2_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 947 - CE2_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 948 - CE2_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 949 - CE2_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 950 - CE2_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 951 - CE2_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 952 - CE2_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 953 - CE2_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 954 - CE2_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 955 - CE2_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 956 - CE2_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 957 - CE2_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 958 - CE2_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 959 - CE2_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 960 - CE2_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 961 - CE2_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 962 - CE2_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 963 - CE2_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 964 - CE2_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 965 - CE2_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 967 - CE2_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 968 - CE2_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 969 - CE2_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 970 - CE2_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 971 - CE2_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 972 - CE2_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 973 - CE2_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 974 - CE2_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 975 - CE2_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 977 - CE2_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 979 - CE2_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 980 - CE2_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 981 - CE2_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 982 - CE2_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 5 983 - CE2_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 984 - CE2_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 985 - CE2_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 986 - CE2_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 987 - CE2_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 988 - CE2_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 989 - CE2_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 990 - CE2_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 992 - CE2_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 993 - CE2_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 994 - CE2_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 995 - CE2_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 996 - CE2_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 997 - CE2_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 998 - CE2_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 999 - CE2_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1000 - CE2_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1001 - CE2_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1002 - CE2_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1003 - CE2_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1004 - CE2_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1005 - CE2_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1006 - CE2_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1009 - CE2_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1010 - CE2_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1014 - CE2_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1015 - CE2_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1016 - CE2_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1017 - CE2_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1018 - CE2_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1019 - CE2_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1020 - CE2_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1021 - CE2_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1022 - CE2_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1023 - CE2_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1024 - CE2_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1025 - CE2_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1026 - CE2_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1027 - CE2_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1028 - CE2_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1029 - CE2_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1030 - CE2_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1031 - CE2_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1032 - CE2_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1033 - CE2_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1035 - CE2_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1036 - CE2_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1037 - CE2_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1038 - CE2_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1039 - CE2_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1040 - CE2_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1041 - CE2_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1042 - CE2_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1043 - CE2_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1044 - CE2_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1045 - CE2_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1046 - CE2_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1047 - CE2_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1048 - CE2_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1049 - CE2_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1050 - CE2_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1051 - CE2_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1052 - CE2_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1053 - CE2_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1054 - CE2_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1055 - CE2_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1056 - CE2_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1057 - CE2_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1058 - CE2_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1059 - CE2_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1060 - CE2_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1061 - CE2_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1062 - CE2_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1063 - CE2_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1064 - CE2_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1065 - CE2_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1066 - CE2_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1067 - CE2_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1068 - CE2_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1069 - CE2_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1070 - CE2_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1071 - CE2_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1072 - CE2_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1073 - CE2_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1074 - CE2_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1075 - CE2_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1076 - CE2_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1077 - CE2_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 5 1078 - CE2_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1079 - CE2_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1080 - CE2_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1083 - CE2_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1084 - CE2_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1085 - CE2_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1089 - CE2_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1090 - CE2_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1091 - CE2_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1092 - CE2_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1093 - CE2_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1094 - CE2_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1095 - CE2_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1096 - CE2_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1097 - CE2_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1098 - CE2_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1099 - CE2_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1100 - CE2_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1101 - CE2_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1102 - CE2_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1103 - CE2_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1104 - CE2_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1105 - CE2_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1106 - CE2_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1107 - CE2_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1108 - CE2_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1109 - CE2_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1110 - CE2_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1111 - CE2_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1112 - CE2_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1113 - CE2_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1114 - CE2_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1115 - CE2_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1116 - CE2_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1117 - CE2_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1118 - CE2_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1119 - CE2_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1120 - CE2_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1123 - CE2_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 1124 - CE2_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 1125 - CE2_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 5 1126 - CE2_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1127 - CE2_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1128 - CE2_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1129 - CE2_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1130 - CE2_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1131 - CE2_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1132 - CE2_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1133 - CE2_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1134 - CE2_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1135 - CE2_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1136 - CE2_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1137 - CE2_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1138 - CE2_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1139 - CE2_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1140 - CE2_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1141 - CE2_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1143 - CE2_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1149 - CE2_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1150 - CE2_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1151 - CE2_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1152 - CE2_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1153 - CE2_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1154 - CE2_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1155 - CE2_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1156 - CE2_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1157 - CE2_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1158 - CE2_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1159 - CE2_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1160 - CE2_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1161 - CE2_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1162 - CE2_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1163 - CE2_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1164 - CE2_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1165 - CE2_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1166 - CE2_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1167 - CE2_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1168 - CE2_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1169 - CE2_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1170 - CE2_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1172 - CE2_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1174 - CE2_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1175 - CE2_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1176 - CE2_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1178 - CE2_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1179 - CE2_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1181 - CE2_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1182 - CE2_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1183 - CE2_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1184 - CE2_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1185 - CE2_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1186 - CE2_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1187 - CE2_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1188 - CE2_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1189 - CE2_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1190 - CE2_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1191 - CE2_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1192 - CE2_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1197 - CE2_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1199 - CE2_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1200 - CE2_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1201 - CE2_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1202 - CE2_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1203 - CE2_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1204 - CE2_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1205 - CE2_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1206 - CE2_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1207 - CE2_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1208 - CE2_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1209 - CE2_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1210 - CE2_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1211 - CE2_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1212 - CE2_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1213 - CE2_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1214 - CE2_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1215 - CE2_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1216 - CE2_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1217 - CE2_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1218 - CE2_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1219 - CE2_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1220 - CE2_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1222 - CE2_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1223 - CE2_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1224 - CE2_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1226 - CE2_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1227 - CE2_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1228 - CE2_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1230 - CE2_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1231 - CE2_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1232 - CE2_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1233 - CE2_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1236 - CE2_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1237 - SD_Lyso_1 CA_Lyso_158 1 3.637781e-02 4.252106e-04 ; 0.476388 7.780527e-01 6.862592e-03 1.152650e-04 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 5 1237 - CE2_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1238 - SD_Lyso_1 CB_Lyso_158 1 4.962070e-02 3.164425e-04 ; 0.430631 1.945230e+00 3.195698e-01 4.078440e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1238 - CE2_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1239 - SD_Lyso_1 CG_Lyso_158 1 2.848476e-02 1.154893e-04 ; 0.399320 1.756401e+00 2.096427e-01 4.085742e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1239 - CE2_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1240 - SD_Lyso_1 CD1_Lyso_158 1 6.569879e-03 3.695764e-05 ; 0.421720 2.919783e-01 1.635650e-02 8.499452e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1240 - SD_Lyso_1 CD2_Lyso_158 1 3.300479e-02 1.219680e-04 ; 0.393198 2.232792e+00 6.567390e-01 4.398675e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1241 - CE2_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 5 1242 - SD_Lyso_1 NE1_Lyso_158 1 0.000000e+00 4.051353e-05 ; 0.430494 -4.051353e-05 6.384047e-03 9.416562e-03 0.001403 0.001199 2.025676e-06 0.486313 True md_ensemble 5 1242 - CE2_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1243 - SD_Lyso_1 CE2_Lyso_158 1 3.021576e-02 1.668243e-04 ; 0.420408 1.368194e+00 1.891957e-01 8.804390e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1243 - CE2_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1244 - SD_Lyso_1 CE3_Lyso_158 1 2.550252e-02 6.651761e-05 ; 0.371016 2.444386e+00 8.233626e-01 3.431555e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1244 - CE2_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1245 - SD_Lyso_1 CZ2_Lyso_158 1 2.191347e-02 1.240252e-04 ; 0.422150 9.679489e-01 6.773610e-02 7.732637e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1245 - SD_Lyso_1 CZ3_Lyso_158 1 2.502126e-02 7.295882e-05 ; 0.377974 2.145263e+00 5.366972e-01 4.374067e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1246 - CE2_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1247 - SD_Lyso_1 CH2_Lyso_158 1 2.950540e-02 1.402973e-04 ; 0.410070 1.551292e+00 1.658191e-01 5.118470e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1247 - CE2_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1248 - SD_Lyso_1 C_Lyso_158 1 0.000000e+00 4.272135e-06 ; 0.356906 -4.272135e-06 2.039500e-05 0.000000e+00 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1248 - CE2_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1249 - SD_Lyso_1 O_Lyso_158 1 0.000000e+00 1.048101e-06 ; 0.317468 -1.048101e-06 2.420775e-04 0.000000e+00 0.001403 0.001199 8.466732e-07 0.452214 True md_ensemble 5 1249 - CE2_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1250 - CE2_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1251 - CE2_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1252 - CE2_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1253 - CE2_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1254 - CE2_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1255 - CE2_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1256 - CE2_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1257 - CE2_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1258 - CE2_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1259 - CE2_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 5 1260 - CE2_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1261 - CE2_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1262 - CE2_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1263 - CE2_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1264 - SD_Lyso_1 CA_Lyso_161 1 7.759547e-02 8.161716e-04 ; 0.468084 1.844299e+00 2.965727e-01 4.746092e-03 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 5 1264 - CE2_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1265 - SD_Lyso_1 CB_Lyso_161 1 2.379147e-02 7.012089e-05 ; 0.378650 2.018064e+00 8.327231e-01 9.026302e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1265 - CE2_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1266 - SD_Lyso_1 CG_Lyso_161 1 3.456207e-02 1.427207e-04 ; 0.400542 2.092438e+00 2.168365e-01 1.989410e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1266 - CE2_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1267 - SD_Lyso_1 CD1_Lyso_161 1 2.308931e-02 8.212772e-05 ; 0.390703 1.622827e+00 7.907891e-02 2.079278e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1267 - CE2_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1268 - SD_Lyso_1 CD2_Lyso_161 1 2.308931e-02 8.212772e-05 ; 0.390703 1.622827e+00 7.907891e-02 2.079278e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1268 - CE2_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1269 - SD_Lyso_1 CE1_Lyso_161 1 1.342777e-02 3.786387e-05 ; 0.375869 1.190483e+00 1.730101e-02 6.739400e-04 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1269 - CE2_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1270 - SD_Lyso_1 CE2_Lyso_161 1 1.342777e-02 3.786387e-05 ; 0.375869 1.190483e+00 1.730101e-02 6.739400e-04 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1270 - SD_Lyso_1 CZ_Lyso_161 1 1.604138e-02 6.318900e-05 ; 0.397405 1.018080e+00 1.175447e-02 2.493375e-04 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1271 - CE2_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 5 1272 - SD_Lyso_1 OH_Lyso_161 1 0.000000e+00 1.221803e-06 ; 0.321551 -1.221803e-06 8.861225e-04 0.000000e+00 0.001403 0.001199 1.169207e-06 0.464543 True md_ensemble 5 1272 - CE2_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1273 - SD_Lyso_1 C_Lyso_161 1 3.007932e-02 1.432614e-04 ; 0.410182 1.578872e+00 6.013414e-02 1.744907e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1273 - CE2_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 5 1274 - SD_Lyso_1 O_Lyso_161 1 1.293266e-02 2.784023e-05 ; 0.359333 1.501907e+00 1.158040e-01 3.993145e-03 0.001403 0.001199 8.466732e-07 0.452214 True md_ensemble 5 1274 - CE2_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 5 1275 - SD_Lyso_1 N_Lyso_162 1 7.434431e-03 2.419857e-05 ; 0.384967 5.710127e-01 4.314130e-03 4.886300e-04 0.001403 0.001199 1.544132e-06 0.475436 True md_ensemble 5 1275 - CE2_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 5 1276 - SD_Lyso_1 CA_Lyso_162 1 3.949689e-02 3.651977e-04 ; 0.458136 1.067918e+00 5.770324e-02 5.264630e-03 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 5 1276 - CE2_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1277 - SD_Lyso_1 CB_Lyso_162 1 2.145534e-02 6.062586e-05 ; 0.375999 1.898247e+00 1.211489e-01 1.717887e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1277 - CE2_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1278 - SD_Lyso_1 CG_Lyso_162 1 9.728131e-03 1.384805e-05 ; 0.335398 1.708481e+00 2.051984e-01 4.452710e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1278 - CE2_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1279 - SD_Lyso_1 CD_Lyso_162 1 1.493722e-02 3.212534e-05 ; 0.359277 1.736329e+00 2.086467e-01 4.253500e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1279 - CE2_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 5 1280 - SD_Lyso_1 CE_Lyso_162 1 5.316432e-03 5.098142e-06 ; 0.314026 1.386017e+00 1.924981e-01 8.607172e-03 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 5 1280 - CE2_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 5 1281 - SD_Lyso_1 NZ_Lyso_162 1 5.965130e-03 7.361932e-06 ; 0.327513 1.208337e+00 1.272032e-01 8.471092e-03 0.001403 0.001199 2.659333e-06 0.497469 True md_ensemble 5 1281 - CE2_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 5 1282 - SD_Lyso_1 C_Lyso_162 1 0.000000e+00 4.133071e-07 ; 0.293780 -4.133071e-07 9.177900e-04 2.363152e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 5 1282 - CE2_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1283 - SD_Lyso_1 O1_Lyso_162 1 0.000000e+00 2.553441e-07 ; 0.282224 -2.553441e-07 1.918575e-04 2.158012e-03 0.001403 0.001199 6.853729e-07 0.444319 True md_ensemble 5 1283 - CE2_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 5 1284 - SD_Lyso_1 O2_Lyso_162 1 0.000000e+00 3.605942e-07 ; 0.290459 -3.605942e-07 1.918575e-04 1.500135e-03 0.001403 0.001199 6.853729e-07 0.444319 True md_ensemble 5 1284 - CE_Lyso_1 CZ_BNZ_1 1 6.518143e-04 9.005204e-07 ; 0.333730 1.179490e-01 1.345000e-03 5.400000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 6 - CE_Lyso_1 C_Lyso_1 1 1.597133e-03 8.804038e-06 ; 0.420298 7.243362e-02 7.547121e-01 1.845346e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 7 - CZ_BNZ_1 C_Lyso_1 1 1.596784e-03 5.463604e-06 ; 0.388185 1.166684e-01 1.309000e-03 1.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 7 - CE_Lyso_1 O_Lyso_1 1 0.000000e+00 1.522805e-06 ; 0.327507 -1.522805e-06 2.340962e-03 2.100767e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 6 8 - CZ_BNZ_1 O_Lyso_1 1 2.917873e-04 2.282479e-07 ; 0.303545 9.325366e-02 1.803000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 8 - CE_Lyso_1 N_Lyso_2 1 1.546142e-03 4.350732e-06 ; 0.375738 1.373651e-01 6.975735e-01 4.825455e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 6 9 - CE_Lyso_1 CA_Lyso_2 1 4.896090e-03 4.317542e-05 ; 0.454532 1.388041e-01 6.424175e-01 4.321295e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 6 10 - CZ_BNZ_1 CA_Lyso_2 1 9.653392e-04 1.694684e-06 ; 0.347324 1.374711e-01 2.034000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 10 - CE_Lyso_1 CB_Lyso_2 1 0.000000e+00 6.293330e-06 ; 0.368615 -6.293330e-06 6.993525e-04 6.448020e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 11 - CZ_BNZ_1 CB_Lyso_2 1 5.789381e-04 8.406098e-07 ; 0.336507 9.968042e-02 2.066000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 11 - CE_Lyso_1 CG_Lyso_2 1 0.000000e+00 9.697410e-06 ; 0.382139 -9.697410e-06 4.745000e-06 4.971640e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 12 - CZ_BNZ_1 CG_Lyso_2 1 0.000000e+00 3.291387e-07 ; 0.288258 -3.291387e-07 1.127000e-03 5.520000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 12 - CE_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.182994e-06 ; 0.348260 -3.182994e-06 2.765000e-06 4.437315e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 6 13 - CZ_BNZ_1 OD1_Lyso_2 1 0.000000e+00 3.753767e-07 ; 0.291433 -3.753767e-07 4.250000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 13 - CE_Lyso_1 ND2_Lyso_2 1 0.000000e+00 7.774779e-06 ; 0.375166 -7.774779e-06 4.754500e-05 6.386262e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 6 14 - CZ_BNZ_1 ND2_Lyso_2 1 0.000000e+00 3.457286e-07 ; 0.289442 -3.457286e-07 1.218000e-03 1.088000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 14 - CE_Lyso_1 C_Lyso_2 1 3.574113e-03 1.633344e-05 ; 0.407366 1.955235e-01 4.910831e-01 1.096364e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 15 - CZ_BNZ_1 C_Lyso_2 1 1.277514e-03 5.140324e-06 ; 0.398814 7.937448e-02 5.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 15 - CE_Lyso_1 O_Lyso_2 1 7.081006e-04 7.432463e-07 ; 0.318791 1.686542e-01 6.388544e-01 2.404990e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 6 16 - CE_Lyso_1 N_Lyso_3 1 0.000000e+00 3.101752e-06 ; 0.347510 -3.101752e-06 1.478117e-03 3.510180e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 6 17 - CZ_BNZ_1 N_Lyso_3 1 1.233056e-03 3.500497e-06 ; 0.376292 1.085865e-01 1.103000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 17 - CE_Lyso_1 CA_Lyso_3 1 5.825337e-03 1.081985e-04 ; 0.514616 7.840811e-02 9.373796e-02 2.040597e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 6 18 - CZ_BNZ_1 CA_Lyso_3 1 1.413767e-02 1.648143e-04 ; 0.476178 3.031800e-01 6.809100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 18 - CZ_BNZ_1 CB_Lyso_3 1 4.405561e-03 1.447312e-05 ; 0.385561 3.352588e-01 1.343560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 19 - CZ_BNZ_1 CG1_Lyso_3 1 4.369828e-03 1.432253e-05 ; 0.385413 3.333105e-01 1.289230e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 20 - CZ_BNZ_1 CG2_Lyso_3 1 2.173047e-03 3.536222e-06 ; 0.342961 3.338402e-01 1.303780e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 21 - CE_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.544280e-05 ; 0.397247 -1.544280e-05 7.332500e-06 2.606406e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 6 22 - CZ_BNZ_1 CD_Lyso_3 1 1.827127e-03 2.943491e-06 ; 0.342386 2.835402e-01 1.015970e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 22 - CZ_BNZ_1 N_Lyso_4 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 25 - CZ_BNZ_1 CA_Lyso_4 1 2.992253e-03 9.241118e-06 ; 0.381611 2.422213e-01 1.871500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 26 - CZ_BNZ_1 CB_Lyso_4 1 1.871839e-03 3.592978e-06 ; 0.352531 2.437937e-01 1.934900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 27 - CZ_BNZ_1 CG_Lyso_4 1 2.047045e-03 4.577664e-06 ; 0.361620 2.288501e-01 1.409800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 28 - CZ_BNZ_1 CD1_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 29 - CZ_BNZ_1 CD2_Lyso_4 1 1.158151e-03 1.446553e-06 ; 0.328167 2.318118e-01 1.501100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 30 - CZ_BNZ_1 CE1_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 31 - CZ_BNZ_1 CE2_Lyso_4 1 8.561664e-04 8.680780e-07 ; 0.316957 2.111045e-01 9.680000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 32 - CZ_BNZ_1 CZ_Lyso_4 1 7.244249e-04 7.605338e-07 ; 0.318802 1.725076e-01 4.273000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 33 - CZ_BNZ_1 C_Lyso_4 1 1.750478e-03 3.213585e-06 ; 0.349923 2.383766e-01 1.725100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 34 - CZ_BNZ_1 O_Lyso_4 1 8.740935e-04 8.030087e-07 ; 0.311789 2.378677e-01 1.706600e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 35 - CE_Lyso_1 N_Lyso_5 1 2.325506e-03 1.617833e-05 ; 0.436921 8.356824e-02 6.830117e-03 1.692125e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 6 36 - CZ_BNZ_1 N_Lyso_5 1 1.484209e-03 2.877686e-06 ; 0.353122 1.913757e-01 6.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 36 - CE_Lyso_1 CA_Lyso_5 1 7.301053e-03 4.234514e-05 ; 0.423874 3.147078e-01 9.750096e-01 2.144345e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 6 37 - CZ_BNZ_1 CA_Lyso_5 1 2.942724e-03 9.676538e-06 ; 0.385622 2.237274e-01 1.264800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 37 - CE_Lyso_1 CB_Lyso_5 1 2.451408e-03 5.190235e-06 ; 0.358340 2.894571e-01 9.970350e-01 3.582932e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 38 - CZ_BNZ_1 CB_Lyso_5 1 1.657621e-03 4.368261e-06 ; 0.371653 1.572540e-01 3.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 38 - CE_Lyso_1 CG_Lyso_5 1 2.060822e-03 4.610176e-06 ; 0.361643 2.303052e-01 7.832820e-01 8.891722e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 39 - CZ_BNZ_1 CG_Lyso_5 1 8.874904e-04 1.834137e-06 ; 0.356898 1.073583e-01 4.084000e-03 4.200000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 39 - CE_Lyso_1 CD_Lyso_5 1 1.132201e-03 1.630589e-06 ; 0.336050 1.965363e-01 3.469296e-01 7.594297e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 40 - CZ_BNZ_1 CD_Lyso_5 1 0.000000e+00 5.991554e-07 ; 0.303013 -5.991554e-07 3.478000e-03 1.000000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 40 - CE_Lyso_1 OE1_Lyso_5 1 5.886739e-04 5.572301e-07 ; 0.313348 1.554730e-01 1.174601e-01 5.713700e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 6 41 - CZ_BNZ_1 OE1_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 41 - CE_Lyso_1 OE2_Lyso_5 1 5.886739e-04 5.572301e-07 ; 0.313348 1.554730e-01 1.174601e-01 5.713700e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 6 42 - CZ_BNZ_1 OE2_Lyso_5 1 0.000000e+00 1.330771e-06 ; 0.323849 -1.330771e-06 3.850000e-03 1.271000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 42 - CE_Lyso_1 C_Lyso_5 1 2.485170e-03 4.610938e-06 ; 0.350541 3.348598e-01 9.048805e-01 4.775325e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 43 - CE_Lyso_1 O_Lyso_5 1 2.347381e-03 4.551883e-06 ; 0.353130 3.026328e-01 4.835412e-01 7.348775e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 6 44 - CZ_BNZ_1 O_Lyso_5 1 4.228393e-04 6.107549e-07 ; 0.336214 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 44 - CE_Lyso_1 N_Lyso_6 1 1.252417e-03 1.184832e-06 ; 0.313317 3.309643e-01 8.388676e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 6 45 - CZ_BNZ_1 N_Lyso_6 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 45 - CE_Lyso_1 CA_Lyso_6 1 1.870050e-03 2.589427e-06 ; 0.333855 3.376315e-01 9.549882e-01 5.194325e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 6 46 - CZ_BNZ_1 CA_Lyso_6 1 0.000000e+00 1.512504e-05 ; 0.396559 -1.512504e-05 2.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 46 - CE_Lyso_1 CB_Lyso_6 1 2.181702e-03 3.660494e-06 ; 0.344713 3.250808e-01 7.481815e-01 9.842750e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 47 - CE_Lyso_1 CG_Lyso_6 1 3.792645e-03 1.128616e-05 ; 0.379257 3.186237e-01 6.598974e-01 5.023100e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 48 - CE_Lyso_1 SD_Lyso_6 1 5.514090e-03 4.040325e-05 ; 0.440714 1.881358e-01 5.804014e-02 1.495952e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 6 49 - CE_Lyso_1 CE_Lyso_6 1 2.461826e-03 1.856773e-05 ; 0.442843 8.160106e-02 1.887700e-02 3.861982e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 6 50 - CE_Lyso_1 C_Lyso_6 1 8.293330e-03 6.367394e-05 ; 0.444159 2.700450e-01 2.565835e-01 2.501850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 6 51 - CE_Lyso_1 O_Lyso_6 1 0.000000e+00 1.856463e-06 ; 0.332959 -1.856463e-06 2.856150e-04 6.101750e-05 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 6 52 - CZ_BNZ_1 CB_Lyso_7 1 2.712758e-03 1.794510e-05 ; 0.433267 1.025218e-01 9.700000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 55 - CZ_BNZ_1 CG_Lyso_7 1 0.000000e+00 1.379044e-05 ; 0.393518 -1.379044e-05 6.600000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 56 - CZ_BNZ_1 CD1_Lyso_7 1 0.000000e+00 4.856243e-06 ; 0.360738 -4.856243e-06 8.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 57 - CZ_BNZ_1 CD2_Lyso_7 1 0.000000e+00 6.088261e-06 ; 0.367599 -6.088261e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 58 - CZ_BNZ_1 C_Lyso_7 1 0.000000e+00 2.728834e-06 ; 0.343820 -2.728834e-06 7.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 59 - CZ_BNZ_1 O_Lyso_7 1 0.000000e+00 1.128198e-06 ; 0.319422 -1.128198e-06 4.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 60 - CZ_BNZ_1 N_Lyso_8 1 2.273351e-03 9.425733e-06 ; 0.400813 1.370749e-01 2.017000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 61 - CZ_BNZ_1 CA_Lyso_8 1 7.726187e-03 6.243246e-05 ; 0.447962 2.390341e-01 1.749300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 62 - CZ_BNZ_1 CB_Lyso_8 1 2.383656e-03 5.755405e-06 ; 0.366273 2.468034e-01 2.062300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 63 - CZ_BNZ_1 CG_Lyso_8 1 2.392583e-03 5.696744e-06 ; 0.365421 2.512160e-01 2.264400e-02 5.500000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 64 - CZ_BNZ_1 CD_Lyso_8 1 1.448189e-03 2.456402e-06 ; 0.345339 2.134474e-01 2.301100e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 65 - CE_Lyso_1 NE_Lyso_8 1 0.000000e+00 4.109304e-06 ; 0.355752 -4.109304e-06 4.993000e-05 5.001600e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 6 66 - CZ_BNZ_1 NE_Lyso_8 1 9.597564e-04 1.032652e-06 ; 0.320110 2.230016e-01 1.245500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 66 - CZ_BNZ_1 CZ_Lyso_8 1 5.687980e-04 7.275155e-07 ; 0.329469 1.111767e-01 1.050100e-02 9.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 67 - CZ_BNZ_1 NH1_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 68 - CZ_BNZ_1 NH2_Lyso_8 1 3.600159e-04 3.230231e-07 ; 0.310565 1.003113e-01 1.046900e-02 1.250000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 69 - CZ_BNZ_1 C_Lyso_8 1 1.377634e-03 3.144781e-06 ; 0.362863 1.508751e-01 2.702000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 70 - CZ_BNZ_1 O_Lyso_8 1 4.828469e-04 4.569000e-07 ; 0.313330 1.275669e-01 2.626000e-03 1.760000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 71 - CZ_BNZ_1 N_Lyso_9 1 1.150612e-03 2.414984e-06 ; 0.357820 1.370515e-01 2.016000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 72 - CZ_BNZ_1 CA_Lyso_9 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.607000e-03 1.743000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 73 - CE_Lyso_1 CB_Lyso_9 1 1.619428e-02 2.316756e-04 ; 0.492704 2.829977e-01 3.300765e-01 2.547475e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 6 74 - CZ_BNZ_1 CB_Lyso_9 1 0.000000e+00 5.457798e-06 ; 0.364266 -5.457798e-06 5.404000e-03 1.257000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 74 - CE_Lyso_1 CG1_Lyso_9 1 6.373273e-03 3.302588e-05 ; 0.415989 3.074757e-01 5.312894e-01 4.998775e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 6 75 - CZ_BNZ_1 CG1_Lyso_9 1 5.736488e-04 9.631488e-07 ; 0.344753 8.541593e-02 5.571000e-03 9.120000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 75 - CZ_BNZ_1 CG2_Lyso_9 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 3.547000e-03 1.577000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 76 - CE_Lyso_1 CD_Lyso_9 1 2.219420e-03 3.766829e-06 ; 0.345374 3.269212e-01 7.754412e-01 7.497250e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 6 77 - CZ_BNZ_1 CD_Lyso_9 1 5.825017e-04 1.003596e-06 ; 0.346240 8.452311e-02 5.071000e-03 8.460000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 77 - CZ_BNZ_1 C_Lyso_9 1 0.000000e+00 2.169303e-06 ; 0.337308 -2.169303e-06 1.487000e-03 6.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 78 - CZ_BNZ_1 O_Lyso_9 1 0.000000e+00 3.061795e-06 ; 0.347135 -3.061795e-06 1.624000e-03 1.435000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 79 - CZ_BNZ_1 N_Lyso_10 1 0.000000e+00 1.538509e-06 ; 0.327787 -1.538509e-06 9.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 80 - CZ_BNZ_1 CA_Lyso_10 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.930000e-04 6.750000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 81 - CZ_BNZ_1 CB_Lyso_10 1 0.000000e+00 6.558640e-06 ; 0.369886 -6.558640e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 82 - CZ_BNZ_1 CG_Lyso_10 1 0.000000e+00 2.694334e-06 ; 0.343456 -2.694334e-06 7.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 83 - CZ_BNZ_1 OD1_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 84 - CZ_BNZ_1 OD2_Lyso_10 1 0.000000e+00 6.861433e-07 ; 0.306456 -6.861433e-07 8.800000e-05 0.000000e+00 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 85 - CZ_BNZ_1 C_Lyso_10 1 0.000000e+00 8.085430e-07 ; 0.310677 -8.085430e-07 6.630000e-04 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 86 - CZ_BNZ_1 O_Lyso_10 1 0.000000e+00 9.677284e-07 ; 0.315364 -9.677284e-07 7.390000e-04 4.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 87 - CZ_BNZ_1 CA_Lyso_11 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.681000e-03 5.460000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 89 - CZ_BNZ_1 CB_Lyso_11 1 0.000000e+00 6.153697e-06 ; 0.367927 -6.153697e-06 5.320000e-04 1.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 90 - CZ_BNZ_1 OE1_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 93 - CZ_BNZ_1 OE2_Lyso_11 1 0.000000e+00 1.437097e-06 ; 0.325930 -1.437097e-06 4.230000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 94 - CZ_BNZ_1 C_Lyso_11 1 6.525000e-04 9.405935e-07 ; 0.336101 1.131616e-01 2.749000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 95 - CZ_BNZ_1 O_Lyso_11 1 4.872194e-04 3.706868e-07 ; 0.302144 1.600966e-01 3.285000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 96 - CZ_BNZ_1 N_Lyso_12 1 4.255629e-04 4.692251e-07 ; 0.321418 9.649087e-02 1.931000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 97 - CZ_BNZ_1 CA_Lyso_12 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.887000e-03 1.156000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 98 - CZ_BNZ_1 C_Lyso_12 1 1.023783e-03 1.744690e-06 ; 0.345609 1.501888e-01 2.663000e-03 8.000000e-06 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 99 - CZ_BNZ_1 O_Lyso_12 1 4.891546e-04 7.668593e-07 ; 0.340836 7.800395e-02 5.770000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 100 - CZ_BNZ_1 N_Lyso_13 1 4.675527e-04 4.836027e-07 ; 0.318012 1.130089e-01 2.773000e-03 2.530000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 101 - CZ_BNZ_1 CA_Lyso_13 1 2.880807e-03 1.513264e-05 ; 0.416933 1.371051e-01 5.369000e-03 2.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 102 - CZ_BNZ_1 CB_Lyso_13 1 2.429671e-03 6.602715e-06 ; 0.373562 2.235179e-01 1.259200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 103 - CZ_BNZ_1 CG_Lyso_13 1 4.616553e-03 2.113694e-05 ; 0.407494 2.520773e-01 2.306100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 104 - CZ_BNZ_1 CD1_Lyso_13 1 1.379945e-03 1.933167e-06 ; 0.334504 2.462602e-01 2.038700e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 105 - CZ_BNZ_1 CD2_Lyso_13 1 1.374108e-03 1.879940e-06 ; 0.333186 2.510949e-01 2.258600e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 106 - CZ_BNZ_1 C_Lyso_13 1 1.137388e-03 2.500901e-06 ; 0.360605 1.293186e-01 4.026000e-03 2.600000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 107 - CZ_BNZ_1 O_Lyso_13 1 2.805610e-04 2.210362e-07 ; 0.303906 8.902896e-02 4.570000e-03 6.930000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 108 - CZ_BNZ_1 N_Lyso_14 1 8.737063e-04 1.912871e-06 ; 0.360346 9.976665e-02 9.150000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 109 - CZ_BNZ_1 CA_Lyso_14 1 2.360878e-03 1.210167e-05 ; 0.415236 1.151441e-01 3.727000e-03 3.250000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 110 - CZ_BNZ_1 CB_Lyso_14 1 2.225613e-03 8.704069e-06 ; 0.396928 1.422712e-01 3.321000e-03 1.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 111 - CZ_BNZ_1 CG_Lyso_14 1 7.328982e-04 1.126853e-06 ; 0.339733 1.191681e-01 5.857000e-03 4.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 112 - CZ_BNZ_1 CD_Lyso_14 1 6.859207e-04 1.049821e-06 ; 0.339474 1.120399e-01 6.797000e-03 6.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 113 - CZ_BNZ_1 NE_Lyso_14 1 5.938364e-04 6.098774e-07 ; 0.317636 1.445543e-01 5.346000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 114 - CZ_BNZ_1 CZ_Lyso_14 1 3.697626e-04 4.353619e-07 ; 0.324954 7.851189e-02 6.185000e-03 1.172000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 115 - CZ_BNZ_1 NH1_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 116 - CZ_BNZ_1 NH2_Lyso_14 1 0.000000e+00 2.082680e-06 ; 0.336165 -2.082680e-06 6.621000e-03 1.694000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 117 - CZ_BNZ_1 C_Lyso_14 1 0.000000e+00 2.602518e-06 ; 0.342465 -2.602518e-06 1.090000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 118 - CZ_BNZ_1 N_Lyso_15 1 1.186892e-03 2.831702e-06 ; 0.365544 1.243698e-01 1.541000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 120 - CZ_BNZ_1 CA_Lyso_15 1 3.239544e-03 1.602473e-05 ; 0.412779 1.637257e-01 6.163000e-03 1.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 121 - CZ_BNZ_1 CB_Lyso_15 1 8.729541e-04 1.404722e-06 ; 0.342321 1.356227e-01 7.132000e-03 4.030000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 122 - CZ_BNZ_1 CG_Lyso_15 1 2.175243e-03 8.891258e-06 ; 0.399861 1.330431e-01 8.378000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 123 - CZ_BNZ_1 CD1_Lyso_15 1 6.079167e-04 9.470377e-07 ; 0.340477 9.755755e-02 7.229000e-03 9.150000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 124 - CZ_BNZ_1 CD2_Lyso_15 1 9.776080e-04 1.933119e-06 ; 0.354282 1.235978e-01 1.516000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 125 - CZ_BNZ_1 C_Lyso_15 1 1.588083e-03 3.531729e-06 ; 0.361287 1.785249e-01 4.854000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 126 - CZ_BNZ_1 O_Lyso_15 1 8.421708e-04 1.315639e-06 ; 0.340635 1.347732e-01 1.921000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 127 - CZ_BNZ_1 N_Lyso_16 1 1.205053e-03 2.091239e-06 ; 0.346657 1.735995e-01 4.373000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 128 - CZ_BNZ_1 CA_Lyso_16 1 4.847669e-03 3.154042e-05 ; 0.432072 1.862681e-01 1.738800e-02 3.360000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 129 - CZ_BNZ_1 CB_Lyso_16 1 1.190250e-03 2.313543e-06 ; 0.353270 1.530871e-01 1.921600e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 130 - CZ_BNZ_1 CG_Lyso_16 1 1.139692e-03 2.043950e-06 ; 0.348562 1.588711e-01 2.108400e-02 7.280000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 131 - CZ_BNZ_1 CD_Lyso_16 1 8.537575e-04 1.601688e-06 ; 0.351189 1.137709e-01 2.197700e-02 1.973000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 132 - CZ_BNZ_1 CE_Lyso_16 1 3.299879e-04 3.299284e-07 ; 0.316218 8.251186e-02 1.853600e-02 3.227000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 133 - CZ_BNZ_1 NZ_Lyso_16 1 0.000000e+00 4.012583e-07 ; 0.293057 -4.012583e-07 1.316600e-02 3.191000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 134 - CZ_BNZ_1 C_Lyso_16 1 3.186246e-03 1.299675e-05 ; 0.399723 1.952828e-01 6.923000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 135 - CZ_BNZ_1 O_Lyso_16 1 3.707884e-04 4.014487e-07 ; 0.320443 8.561742e-02 6.780000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 136 - CZ_BNZ_1 N_Lyso_17 1 1.537165e-03 2.688632e-06 ; 0.347111 2.197100e-01 1.161600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 137 - CZ_BNZ_1 CA_Lyso_17 1 4.676378e-03 2.210103e-05 ; 0.409654 2.473699e-01 2.087200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 138 - CZ_BNZ_1 CB_Lyso_17 1 2.454861e-03 6.054665e-06 ; 0.367573 2.488305e-01 2.152800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 139 - CZ_BNZ_1 CG1_Lyso_17 1 3.146682e-03 1.092354e-05 ; 0.389121 2.266116e-01 1.344500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 140 - CZ_BNZ_1 CG2_Lyso_17 1 2.803350e-03 8.158043e-06 ; 0.377849 2.408290e-01 1.817100e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 141 - CZ_BNZ_1 CD_Lyso_17 1 2.470165e-03 6.870760e-06 ; 0.375013 2.220175e-01 1.219800e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 142 - CZ_BNZ_1 C_Lyso_17 1 2.616102e-03 7.844553e-06 ; 0.379739 2.181128e-01 2.093100e-02 2.060000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 143 - CZ_BNZ_1 O_Lyso_17 1 6.065843e-04 4.820142e-07 ; 0.304342 1.908369e-01 2.326000e-02 4.080000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 144 - CZ_BNZ_1 N_Lyso_18 1 2.407778e-03 7.483992e-06 ; 0.382020 1.936598e-01 6.689000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 145 - CZ_BNZ_1 CA_Lyso_18 1 8.475306e-04 1.342801e-06 ; 0.341436 1.337332e-01 1.217400e-02 7.160000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 146 - CZ_BNZ_1 CB_Lyso_18 1 6.824140e-04 1.169704e-06 ; 0.345943 9.953136e-02 7.686000e-03 9.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 147 - CZ_BNZ_1 CG_Lyso_18 1 1.304854e-03 3.699641e-06 ; 0.376212 1.150546e-01 1.265000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 148 - CZ_BNZ_1 CD1_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 149 - CZ_BNZ_1 CD2_Lyso_18 1 6.253840e-04 9.151394e-07 ; 0.336943 1.068431e-01 1.063000e-03 1.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 150 - CZ_BNZ_1 CE1_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 151 - CZ_BNZ_1 CE2_Lyso_18 1 4.410428e-04 6.391579e-07 ; 0.336399 7.608400e-02 5.540000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 152 - CZ_BNZ_1 OH_Lyso_18 1 0.000000e+00 1.160927e-06 ; 0.320185 -1.160927e-06 9.500000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 154 - CZ_BNZ_1 C_Lyso_18 1 1.338672e-03 2.615098e-06 ; 0.353565 1.713171e-01 9.425000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 155 - CZ_BNZ_1 O_Lyso_18 1 1.294896e-03 2.719686e-06 ; 0.357861 1.541315e-01 2.895000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 156 - CZ_BNZ_1 N_Lyso_19 1 6.142186e-04 7.213329e-07 ; 0.324815 1.307525e-01 8.460000e-03 5.300000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 157 - CZ_BNZ_1 CA_Lyso_19 1 2.385753e-03 1.293991e-05 ; 0.419164 1.099664e-01 1.008100e-02 9.810000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 158 - CZ_BNZ_1 CB_Lyso_19 1 8.332510e-04 1.690308e-06 ; 0.355794 1.026895e-01 1.101000e-02 1.250000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 159 - CZ_BNZ_1 CG_Lyso_19 1 1.035877e-03 2.139648e-06 ; 0.356866 1.253759e-01 1.186500e-02 8.330000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 160 - CZ_BNZ_1 CD_Lyso_19 1 7.746052e-04 1.428597e-06 ; 0.350191 1.050005e-01 1.254300e-02 1.356000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 161 - CZ_BNZ_1 CE_Lyso_19 1 6.065529e-04 8.723592e-07 ; 0.335973 1.054343e-01 1.194000e-02 1.279000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 162 - CZ_BNZ_1 NZ_Lyso_19 1 3.205824e-04 3.096449e-07 ; 0.314404 8.297657e-02 9.351000e-03 1.612000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 163 - CZ_BNZ_1 C_Lyso_19 1 9.953913e-04 3.329757e-06 ; 0.386726 7.439010e-02 1.209000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 164 - CZ_BNZ_1 O_Lyso_19 1 0.000000e+00 2.095566e-07 ; 0.277614 -2.095566e-07 1.504000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 165 - CZ_BNZ_1 CA_Lyso_20 1 1.899910e-03 7.868975e-06 ; 0.400741 1.146800e-01 1.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 167 - CZ_BNZ_1 CG_Lyso_20 1 0.000000e+00 4.390417e-07 ; 0.295263 -4.390417e-07 1.530000e-04 4.960000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 169 - CZ_BNZ_1 OD1_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 170 - CZ_BNZ_1 OD2_Lyso_20 1 0.000000e+00 1.700357e-07 ; 0.272821 -1.700357e-07 2.510000e-04 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 171 - CZ_BNZ_1 C_Lyso_20 1 1.032467e-03 2.066241e-06 ; 0.354991 1.289769e-01 1.699000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 172 - CZ_BNZ_1 O_Lyso_20 1 3.714988e-04 3.436400e-07 ; 0.312146 1.004040e-01 2.014000e-03 2.400000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 173 - CZ_BNZ_1 N_Lyso_21 1 6.544770e-04 9.889092e-07 ; 0.338748 1.082860e-01 1.096000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 174 - CZ_BNZ_1 CA_Lyso_21 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.415000e-03 2.078000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 175 - CZ_BNZ_1 CB_Lyso_21 1 0.000000e+00 2.913107e-06 ; 0.345698 -2.913107e-06 6.246000e-03 3.119000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 176 - CZ_BNZ_1 OG1_Lyso_21 1 0.000000e+00 1.201975e-07 ; 0.265048 -1.201975e-07 2.200000e-03 1.551000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 177 - CZ_BNZ_1 CG2_Lyso_21 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 6.108000e-03 1.861000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 178 - CZ_BNZ_1 C_Lyso_21 1 6.993492e-04 1.615030e-06 ; 0.363564 7.570900e-02 4.058000e-03 8.160000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 179 - CZ_BNZ_1 O_Lyso_21 1 0.000000e+00 1.846130e-06 ; 0.332804 -1.846130e-06 4.350000e-03 1.637000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 180 - CZ_BNZ_1 N_Lyso_22 1 8.675139e-04 1.516911e-06 ; 0.347094 1.240317e-01 1.530000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 181 - CZ_BNZ_1 CA_Lyso_22 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 5.377000e-03 2.093000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 182 - CZ_BNZ_1 CB_Lyso_22 1 5.494487e-04 1.072927e-06 ; 0.353542 7.034353e-02 3.329000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 183 - CZ_BNZ_1 CG_Lyso_22 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.716000e-03 1.449000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 184 - CZ_BNZ_1 CD_Lyso_22 1 0.000000e+00 2.809708e-07 ; 0.284482 -2.809708e-07 2.403000e-03 1.156000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 185 - CZ_BNZ_1 OE1_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 186 - CZ_BNZ_1 OE2_Lyso_22 1 0.000000e+00 1.525877e-07 ; 0.270371 -1.525877e-07 1.755000e-03 1.268000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 187 - CZ_BNZ_1 C_Lyso_22 1 6.319057e-04 9.012286e-07 ; 0.335504 1.107668e-01 5.226000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 188 - CZ_BNZ_1 O_Lyso_22 1 3.014191e-04 2.217207e-07 ; 0.300450 1.024414e-01 5.371000e-03 6.130000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 189 - CZ_BNZ_1 N_Lyso_23 1 5.011771e-04 4.992177e-07 ; 0.316021 1.257861e-01 3.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 190 - CZ_BNZ_1 CA_Lyso_23 1 0.000000e+00 7.096999e-07 ; 0.307319 -7.096999e-07 5.623000e-03 1.542000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 191 - CZ_BNZ_1 C_Lyso_23 1 9.283217e-04 1.621864e-06 ; 0.347045 1.328381e-01 4.321000e-03 2.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 192 - CZ_BNZ_1 O_Lyso_23 1 4.881009e-04 3.639175e-07 ; 0.301126 1.636652e-01 3.543000e-03 1.000000e-06 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 193 - CZ_BNZ_1 N_Lyso_24 1 1.268938e-03 3.285401e-06 ; 0.370560 1.225272e-01 1.482000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 194 - CZ_BNZ_1 CA_Lyso_24 1 3.652001e-03 2.303841e-05 ; 0.429853 1.447270e-01 2.372000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 195 - CZ_BNZ_1 CB_Lyso_24 1 2.718929e-03 1.706046e-05 ; 0.429469 1.083291e-01 1.097000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 196 - CZ_BNZ_1 CG_Lyso_24 1 1.553310e-03 4.213751e-06 ; 0.373452 1.431488e-01 2.294000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 197 - CZ_BNZ_1 CD1_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 198 - CZ_BNZ_1 CD2_Lyso_24 1 6.857645e-04 8.846610e-07 ; 0.329939 1.328964e-01 4.176000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 199 - CZ_BNZ_1 CE1_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 200 - CZ_BNZ_1 CE2_Lyso_24 1 3.664975e-04 3.489798e-07 ; 0.313657 9.622361e-02 6.344000e-03 8.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 201 - CZ_BNZ_1 CZ_Lyso_24 1 4.342287e-04 5.393636e-07 ; 0.327864 8.739677e-02 5.848000e-03 9.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 202 - CZ_BNZ_1 OH_Lyso_24 1 2.336623e-04 1.621076e-07 ; 0.297533 8.420036e-02 5.602000e-03 9.410000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 203 - CZ_BNZ_1 C_Lyso_24 1 0.000000e+00 3.209038e-06 ; 0.348496 -3.209038e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 204 - CZ_BNZ_1 N_Lyso_25 1 0.000000e+00 1.850182e-06 ; 0.332865 -1.850182e-06 1.400000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 206 - CZ_BNZ_1 CA_Lyso_25 1 0.000000e+00 1.323879e-05 ; 0.392182 -1.323879e-05 9.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 207 - CZ_BNZ_1 CB_Lyso_25 1 0.000000e+00 7.264132e-06 ; 0.373049 -7.264132e-06 2.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 208 - CZ_BNZ_1 CD1_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 210 - CZ_BNZ_1 CD2_Lyso_25 1 1.845356e-03 4.640934e-06 ; 0.368769 1.834404e-01 9.212000e-03 1.890000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 211 - CZ_BNZ_1 CE1_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 212 - CZ_BNZ_1 CE2_Lyso_25 1 9.934739e-04 1.378711e-06 ; 0.333979 1.789698e-01 1.108400e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 213 - CZ_BNZ_1 CZ_Lyso_25 1 2.430072e-03 7.229071e-06 ; 0.379237 2.042188e-01 8.366000e-03 1.400000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 214 - CZ_BNZ_1 OH_Lyso_25 1 4.308349e-04 2.937869e-07 ; 0.296679 1.579536e-01 7.101000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 215 - CZ_BNZ_1 CB_Lyso_26 1 0.000000e+00 1.518122e-05 ; 0.396682 -1.518122e-05 2.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 220 - CZ_BNZ_1 OG1_Lyso_26 1 0.000000e+00 1.443122e-06 ; 0.326043 -1.443122e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 221 - CZ_BNZ_1 CG2_Lyso_26 1 0.000000e+00 5.307998e-06 ; 0.363422 -5.307998e-06 3.600000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 222 - CZ_BNZ_1 CA_Lyso_28 1 2.867063e-03 2.404142e-05 ; 0.450734 8.547799e-02 6.760000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 234 - CZ_BNZ_1 N_Lyso_29 1 1.338487e-03 4.875345e-06 ; 0.392252 9.186776e-02 7.740000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 237 - CZ_BNZ_1 CA_Lyso_29 1 7.459562e-03 8.159686e-05 ; 0.471151 1.704878e-01 4.094000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 238 - CZ_BNZ_1 CB_Lyso_29 1 5.004315e-03 2.653424e-05 ; 0.417584 2.359515e-01 1.638700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 239 - CZ_BNZ_1 CG1_Lyso_29 1 1.720511e-03 3.029395e-06 ; 0.347496 2.442863e-01 1.955200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 240 - CZ_BNZ_1 CG2_Lyso_29 1 2.507918e-03 1.652305e-05 ; 0.432975 9.516480e-02 8.300000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 241 - CZ_BNZ_1 CD_Lyso_29 1 1.203947e-03 1.479039e-06 ; 0.327262 2.450050e-01 1.985200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 242 - CZ_BNZ_1 C_Lyso_29 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 243 - CZ_BNZ_1 O_Lyso_29 1 0.000000e+00 1.028478e-06 ; 0.316969 -1.028478e-06 1.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 244 - CZ_BNZ_1 CA_Lyso_30 1 0.000000e+00 6.735854e-06 ; 0.370709 -6.735854e-06 6.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 246 - CZ_BNZ_1 C_Lyso_30 1 0.000000e+00 2.732938e-06 ; 0.343863 -2.732938e-06 6.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 247 - CZ_BNZ_1 O_Lyso_30 1 0.000000e+00 8.290358e-07 ; 0.311325 -8.290358e-07 1.080000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 248 - CZ_BNZ_1 N_Lyso_31 1 0.000000e+00 1.783060e-06 ; 0.331841 -1.783060e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 249 - CZ_BNZ_1 CA_Lyso_31 1 0.000000e+00 1.342799e-05 ; 0.392646 -1.342799e-05 8.500000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 250 - CZ_BNZ_1 CB_Lyso_31 1 0.000000e+00 7.058153e-06 ; 0.372155 -7.058153e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 251 - CZ_BNZ_1 ND1_Lyso_31 1 1.068860e-03 2.926303e-06 ; 0.374024 9.760286e-02 8.740000e-04 2.000000e-06 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 6 253 - CZ_BNZ_1 CD2_Lyso_31 1 9.926522e-04 3.160555e-06 ; 0.383555 7.794187e-02 1.121000e-03 2.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 254 - CZ_BNZ_1 CE1_Lyso_31 1 7.135094e-04 9.750367e-07 ; 0.333122 1.305324e-01 3.972000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 255 - CZ_BNZ_1 NE2_Lyso_31 1 5.519632e-04 6.024560e-07 ; 0.320875 1.264256e-01 3.641000e-03 2.500000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 6 256 - CZ_BNZ_1 C_Lyso_31 1 0.000000e+00 2.842456e-06 ; 0.344991 -2.842456e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 257 - CZ_BNZ_1 N_Lyso_32 1 0.000000e+00 1.515060e-06 ; 0.327368 -1.515060e-06 1.060000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 259 - CZ_BNZ_1 CA_Lyso_32 1 0.000000e+00 7.168948e-05 ; 0.451462 -7.168948e-05 1.097000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 260 - CZ_BNZ_1 CB_Lyso_32 1 0.000000e+00 1.258134e-06 ; 0.322337 -1.258134e-06 1.797000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 261 - CZ_BNZ_1 CG_Lyso_32 1 0.000000e+00 6.472238e-06 ; 0.369477 -6.472238e-06 2.755000e-03 7.640000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 262 - CZ_BNZ_1 CD1_Lyso_32 1 9.587809e-04 2.048090e-06 ; 0.358871 1.122095e-01 1.191000e-03 2.900000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 263 - CZ_BNZ_1 CD2_Lyso_32 1 0.000000e+00 1.453837e-06 ; 0.326244 -1.453837e-06 2.864000e-03 1.247000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 264 - CZ_BNZ_1 C_Lyso_32 1 0.000000e+00 1.717066e-05 ; 0.400773 -1.717066e-05 8.120000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 265 - CZ_BNZ_1 O_Lyso_32 1 0.000000e+00 1.481304e-06 ; 0.326754 -1.481304e-06 9.590000e-04 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 266 - CZ_BNZ_1 CA_Lyso_33 1 0.000000e+00 1.939985e-05 ; 0.404871 -1.939985e-05 8.990000e-04 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 268 - CZ_BNZ_1 CB_Lyso_33 1 0.000000e+00 6.770336e-06 ; 0.370866 -6.770336e-06 5.900000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 269 - CZ_BNZ_1 CG_Lyso_33 1 0.000000e+00 1.355111e-05 ; 0.392945 -1.355111e-05 7.800000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 270 - CZ_BNZ_1 C_Lyso_33 1 0.000000e+00 6.181629e-06 ; 0.368066 -6.181629e-06 9.420000e-04 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 273 - CZ_BNZ_1 O_Lyso_33 1 0.000000e+00 1.391856e-06 ; 0.325062 -1.391856e-06 9.970000e-04 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 274 - CZ_BNZ_1 N_Lyso_34 1 0.000000e+00 5.783614e-06 ; 0.366030 -5.783614e-06 7.190000e-04 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 275 - CZ_BNZ_1 CA_Lyso_34 1 4.339457e-04 5.196841e-07 ; 0.325875 9.058816e-02 1.704000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 276 - CZ_BNZ_1 CB_Lyso_34 1 7.308144e-04 1.646360e-06 ; 0.362065 8.110157e-02 2.492000e-03 4.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 277 - CZ_BNZ_1 OG1_Lyso_34 1 2.795969e-04 2.015142e-07 ; 0.299430 9.698377e-02 2.763000e-03 3.540000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 278 - CZ_BNZ_1 C_Lyso_34 1 9.409287e-04 2.491241e-06 ; 0.371943 8.884598e-02 7.260000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 280 - CZ_BNZ_1 O_Lyso_34 1 0.000000e+00 9.734587e-07 ; 0.315520 -9.734587e-07 2.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 281 - CZ_BNZ_1 N_Lyso_35 1 7.486846e-04 9.486681e-07 ; 0.328955 1.477146e-01 2.527000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 282 - CZ_BNZ_1 CA_Lyso_35 1 2.918578e-03 1.251587e-05 ; 0.403071 1.701459e-01 9.194000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 283 - CZ_BNZ_1 CB_Lyso_35 1 1.098870e-03 1.585433e-06 ; 0.336150 1.904080e-01 9.491000e-03 1.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 284 - CZ_BNZ_1 CG_Lyso_35 1 2.081626e-03 5.514962e-06 ; 0.371983 1.964278e-01 7.093000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 285 - CZ_BNZ_1 CD_Lyso_35 1 6.707058e-04 1.088371e-06 ; 0.342800 1.033302e-01 6.732000e-03 7.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 286 - CZ_BNZ_1 CE_Lyso_35 1 4.251982e-04 5.867784e-07 ; 0.333667 7.702802e-02 5.160000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 287 - CZ_BNZ_1 NZ_Lyso_35 1 2.632058e-04 2.162343e-07 ; 0.306035 8.009518e-02 4.093000e-03 7.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 288 - CZ_BNZ_1 C_Lyso_35 1 8.553160e-04 1.124361e-06 ; 0.330976 1.626626e-01 7.846000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 289 - CZ_BNZ_1 O_Lyso_35 1 6.456641e-04 5.161219e-07 ; 0.304643 2.019301e-01 7.970000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 290 - CZ_BNZ_1 N_Lyso_36 1 6.240375e-04 6.382779e-07 ; 0.317419 1.525287e-01 6.330000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 291 - CZ_BNZ_1 CA_Lyso_36 1 6.695177e-04 8.428965e-07 ; 0.328601 1.329505e-01 9.967000e-03 5.960000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 292 - CZ_BNZ_1 CB_Lyso_36 1 5.521852e-04 7.320902e-07 ; 0.331446 1.041226e-01 8.789000e-03 9.680000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 293 - CZ_BNZ_1 OG_Lyso_36 1 2.364264e-04 1.612311e-07 ; 0.296683 8.667287e-02 7.503000e-03 1.196000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 294 - CZ_BNZ_1 C_Lyso_36 1 2.885943e-03 1.186468e-05 ; 0.400247 1.754930e-01 4.552000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 295 - CZ_BNZ_1 N_Lyso_37 1 1.766764e-03 4.669156e-06 ; 0.371829 1.671316e-01 3.813000e-03 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 297 - CZ_BNZ_1 CA_Lyso_37 1 1.814168e-03 5.480535e-06 ; 0.380211 1.501315e-01 6.185000e-03 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 298 - CZ_BNZ_1 CB_Lyso_37 1 7.053015e-04 1.223446e-06 ; 0.346632 1.016494e-01 7.203000e-03 8.360000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 299 - CZ_BNZ_1 CG_Lyso_37 1 7.422095e-04 1.345696e-06 ; 0.349197 1.023401e-01 1.133100e-02 1.296000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 300 - CZ_BNZ_1 CD_Lyso_37 1 5.289044e-04 6.725594e-07 ; 0.329149 1.039834e-01 1.131600e-02 1.250000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 301 - CZ_BNZ_1 C_Lyso_37 1 1.025430e-03 1.880937e-06 ; 0.349874 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 302 - CZ_BNZ_1 O_Lyso_37 1 3.072580e-04 1.757670e-07 ; 0.288119 1.342792e-01 1.901000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 303 - CZ_BNZ_1 N_Lyso_38 1 8.315543e-04 1.445768e-06 ; 0.346765 1.195702e-01 1.392000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 304 - CZ_BNZ_1 CA_Lyso_38 1 1.397569e-03 3.058305e-06 ; 0.360317 1.596636e-01 3.255000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 305 - CZ_BNZ_1 CB_Lyso_38 1 6.433224e-04 9.823616e-07 ; 0.339344 1.053237e-01 4.396000e-03 4.720000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 306 - CZ_BNZ_1 OG_Lyso_38 1 3.388883e-04 2.410557e-07 ; 0.298774 1.191065e-01 3.118000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 307 - CZ_BNZ_1 CA_Lyso_39 1 2.797517e-03 1.847499e-05 ; 0.433147 1.059013e-01 1.042000e-03 5.300000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 311 - CZ_BNZ_1 CB_Lyso_39 1 1.473273e-03 3.775705e-06 ; 0.369930 1.437170e-01 5.252000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 312 - CZ_BNZ_1 CG_Lyso_39 1 2.798674e-03 1.368567e-05 ; 0.411989 1.430799e-01 2.408400e-02 1.162000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 313 - CZ_BNZ_1 CD1_Lyso_39 1 1.822425e-03 3.687873e-06 ; 0.355649 2.251456e-01 2.276100e-02 1.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 314 - CZ_BNZ_1 CD2_Lyso_39 1 9.665538e-04 1.666439e-06 ; 0.346280 1.401531e-01 2.450600e-02 1.258000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 315 - CZ_BNZ_1 CA_Lyso_40 1 1.606510e-03 4.174428e-06 ; 0.370782 1.545645e-01 6.609000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 319 - CZ_BNZ_1 CB_Lyso_40 1 7.629271e-04 1.195290e-06 ; 0.340799 1.217399e-01 7.662000e-03 5.810000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 320 - CZ_BNZ_1 CG_Lyso_40 1 6.306105e-04 7.431099e-07 ; 0.324999 1.337856e-01 7.064000e-03 4.150000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 321 - CZ_BNZ_1 OD1_Lyso_40 1 3.129351e-04 2.292065e-07 ; 0.300236 1.068124e-01 4.806000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 322 - CZ_BNZ_1 ND2_Lyso_40 1 2.924720e-04 2.250582e-07 ; 0.302716 9.501973e-02 7.180000e-03 9.590000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 323 - CZ_BNZ_1 C_Lyso_40 1 1.246523e-03 2.138937e-06 ; 0.346005 1.816111e-01 5.182000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 324 - CZ_BNZ_1 O_Lyso_40 1 6.348456e-04 5.676062e-07 ; 0.310382 1.775125e-01 4.751000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 325 - CZ_BNZ_1 N_Lyso_41 1 6.734629e-04 7.404871e-07 ; 0.321268 1.531263e-01 2.834000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 326 - CZ_BNZ_1 CA_Lyso_41 1 4.737291e-04 6.371725e-07 ; 0.332242 8.805279e-02 4.948000e-03 7.660000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 327 - CZ_BNZ_1 CB_Lyso_41 1 6.029605e-04 8.494100e-07 ; 0.334815 1.070041e-01 4.758000e-03 4.930000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 328 - CZ_BNZ_1 C_Lyso_41 1 1.982716e-03 7.403886e-06 ; 0.393882 1.327399e-01 1.840000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 329 - CZ_BNZ_1 O_Lyso_41 1 4.632543e-04 6.031159e-07 ; 0.330443 8.895661e-02 1.014000e-03 1.540000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 330 - CZ_BNZ_1 CA_Lyso_42 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 332 - CZ_BNZ_1 CB_Lyso_42 1 0.000000e+00 5.697231e-06 ; 0.365571 -5.697231e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 333 - CZ_BNZ_1 N_Lyso_43 1 0.000000e+00 1.905883e-06 ; 0.333689 -1.905883e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 336 - CZ_BNZ_1 CA_Lyso_43 1 3.359582e-03 1.931351e-05 ; 0.423249 1.460997e-01 2.442000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 337 - CZ_BNZ_1 CB_Lyso_43 1 9.410307e-04 1.405233e-06 ; 0.338084 1.575431e-01 3.112000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 338 - CZ_BNZ_1 CG_Lyso_43 1 3.377748e-03 1.323074e-05 ; 0.397033 2.155809e-01 1.064300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 339 - CZ_BNZ_1 CD_Lyso_43 1 2.046437e-03 4.674720e-06 ; 0.362905 2.239656e-01 1.271200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 340 - CZ_BNZ_1 CE_Lyso_43 1 1.006219e-03 1.384527e-06 ; 0.333504 1.828198e-01 1.202600e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 341 - CZ_BNZ_1 NZ_Lyso_43 1 5.003059e-04 5.087312e-07 ; 0.317109 1.230050e-01 8.710000e-03 6.430000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 342 - CZ_BNZ_1 C_Lyso_43 1 8.685737e-04 1.459183e-06 ; 0.344787 1.292539e-01 1.709000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 343 - CZ_BNZ_1 O_Lyso_43 1 2.928959e-04 2.605912e-07 ; 0.310128 8.230131e-02 6.320000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 344 - CZ_BNZ_1 N_Lyso_44 1 6.395114e-04 7.418756e-07 ; 0.324151 1.378179e-01 2.049000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 345 - CZ_BNZ_1 CA_Lyso_44 1 1.637682e-03 3.202213e-06 ; 0.353620 2.093866e-01 9.334000e-03 3.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 346 - CZ_BNZ_1 CB_Lyso_44 1 6.015028e-04 7.550415e-07 ; 0.328440 1.197966e-01 1.036500e-02 8.190000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 347 - CZ_BNZ_1 OG_Lyso_44 1 3.809013e-04 2.284800e-07 ; 0.290406 1.587511e-01 7.222000e-03 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 348 - CZ_BNZ_1 C_Lyso_44 1 1.296474e-03 2.490495e-06 ; 0.352577 1.687260e-01 3.944000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 349 - CZ_BNZ_1 O_Lyso_44 1 6.087774e-04 5.448992e-07 ; 0.310439 1.700360e-01 4.055000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 350 - CZ_BNZ_1 N_Lyso_45 1 4.639272e-04 5.991134e-07 ; 0.329997 8.981123e-02 7.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 351 - CZ_BNZ_1 CA_Lyso_45 1 1.444499e-03 4.741383e-06 ; 0.385506 1.100195e-01 1.137000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 352 - CZ_BNZ_1 CB_Lyso_45 1 1.475521e-03 5.221426e-06 ; 0.390368 1.042418e-01 1.006000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 353 - CZ_BNZ_1 CG_Lyso_45 1 0.000000e+00 1.623714e-06 ; 0.329263 -1.623714e-06 1.756000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 354 - CZ_BNZ_1 CD_Lyso_45 1 0.000000e+00 2.200983e-06 ; 0.337716 -2.200983e-06 1.690000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 355 - CZ_BNZ_1 OE1_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 356 - CZ_BNZ_1 OE2_Lyso_45 1 0.000000e+00 5.307610e-07 ; 0.299968 -5.307610e-07 1.669000e-03 5.660000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 357 - CZ_BNZ_1 C_Lyso_45 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 358 - CZ_BNZ_1 N_Lyso_46 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 360 - CZ_BNZ_1 CA_Lyso_46 1 0.000000e+00 1.427684e-05 ; 0.394657 -1.427684e-05 4.700000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 361 - CZ_BNZ_1 CB_Lyso_46 1 0.000000e+00 8.486285e-06 ; 0.377914 -8.486285e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 362 - CZ_BNZ_1 CG_Lyso_46 1 0.000000e+00 1.748698e-05 ; 0.401384 -1.748698e-05 5.000000e-06 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 363 - CZ_BNZ_1 CD1_Lyso_46 1 0.000000e+00 5.762161e-06 ; 0.365917 -5.762161e-06 1.500000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 364 - CZ_BNZ_1 C_Lyso_46 1 0.000000e+00 3.481582e-06 ; 0.350871 -3.481582e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 366 - CZ_BNZ_1 O_Lyso_46 1 0.000000e+00 1.191115e-06 ; 0.320870 -1.191115e-06 2.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 367 - CZ_BNZ_1 CA_Lyso_47 1 4.910188e-03 2.608652e-05 ; 0.417721 2.310575e-01 1.477300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 369 - CZ_BNZ_1 CB_Lyso_47 1 1.650386e-03 2.920076e-06 ; 0.347777 2.331938e-01 1.545700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 370 - CZ_BNZ_1 CG_Lyso_47 1 2.735308e-03 9.165521e-06 ; 0.386834 2.040776e-01 8.341000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 371 - CZ_BNZ_1 OD1_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 372 - CZ_BNZ_1 OD2_Lyso_47 1 6.833013e-04 6.734319e-07 ; 0.315462 1.733288e-01 4.348000e-03 1.400000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 373 - CZ_BNZ_1 C_Lyso_47 1 1.401085e-03 2.154176e-06 ; 0.339732 2.278177e-01 1.379300e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 374 - CZ_BNZ_1 O_Lyso_47 1 6.825926e-04 5.274594e-07 ; 0.302927 2.208382e-01 1.189700e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 375 - CZ_BNZ_1 N_Lyso_48 1 1.180237e-03 1.602821e-06 ; 0.332777 2.172667e-01 1.103000e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 376 - CZ_BNZ_1 CA_Lyso_48 1 7.762385e-04 1.182211e-06 ; 0.339195 1.274193e-01 1.662900e-02 1.118000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 377 - CZ_BNZ_1 CB_Lyso_48 1 1.006560e-03 1.891516e-06 ; 0.351287 1.339089e-01 1.237300e-02 7.250000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 378 - CZ_BNZ_1 CG_Lyso_48 1 7.633250e-04 1.323341e-06 ; 0.346599 1.100746e-01 1.271000e-02 1.234000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 379 - CZ_BNZ_1 CD_Lyso_48 1 9.670630e-04 1.942354e-06 ; 0.355205 1.203708e-01 1.088900e-02 8.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 380 - CZ_BNZ_1 CE_Lyso_48 1 3.333960e-04 3.685874e-07 ; 0.321561 7.539113e-02 8.432000e-03 1.707000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 381 - CZ_BNZ_1 NZ_Lyso_48 1 0.000000e+00 3.259380e-07 ; 0.288023 -3.259380e-07 5.382000e-03 2.451000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 382 - CZ_BNZ_1 C_Lyso_48 1 9.679438e-04 2.386641e-06 ; 0.367555 9.814162e-02 7.407000e-03 9.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 383 - CZ_BNZ_1 O_Lyso_48 1 0.000000e+00 2.011003e-06 ; 0.335185 -2.011003e-06 5.868000e-03 1.508000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 384 - CZ_BNZ_1 N_Lyso_49 1 7.408919e-04 1.398197e-06 ; 0.351535 9.814800e-02 2.000000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 385 - CZ_BNZ_1 CA_Lyso_49 1 8.868887e-04 1.445427e-06 ; 0.343048 1.360449e-01 2.658800e-02 1.489000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 386 - CZ_BNZ_1 CB_Lyso_49 1 1.004126e-03 1.251724e-06 ; 0.328060 2.013761e-01 7.877000e-03 1.300000e-05 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 387 - CZ_BNZ_1 C_Lyso_49 1 2.669496e-03 8.363760e-06 ; 0.382527 2.130085e-01 4.559600e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 388 - CZ_BNZ_1 O_Lyso_49 1 6.470618e-04 4.767174e-07 ; 0.300529 2.195688e-01 5.239500e-02 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 389 - CZ_BNZ_1 N_Lyso_50 1 3.537370e-03 1.242201e-05 ; 0.389869 2.518310e-01 2.294100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 390 - CZ_BNZ_1 CA_Lyso_50 1 2.379538e-03 4.847547e-06 ; 0.356045 2.920138e-01 5.374600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 391 - CZ_BNZ_1 CB_Lyso_50 1 6.457030e-03 3.610606e-05 ; 0.421300 2.886859e-01 5.008700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 392 - CZ_BNZ_1 CG1_Lyso_50 1 5.206426e-03 2.377146e-05 ; 0.407305 2.850779e-01 4.640100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 393 - CZ_BNZ_1 CG2_Lyso_50 1 2.293315e-03 6.044697e-06 ; 0.371665 2.175168e-01 4.625300e-02 4.610000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 394 - CZ_BNZ_1 CD_Lyso_50 1 1.415014e-03 1.721141e-06 ; 0.326720 2.908338e-01 5.241900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 395 - CZ_BNZ_1 C_Lyso_50 1 2.333618e-03 5.553830e-06 ; 0.365393 2.451360e-01 4.647200e-02 2.580000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 396 - CZ_BNZ_1 O_Lyso_50 1 7.204541e-04 5.304771e-07 ; 0.300499 2.446166e-01 4.774500e-02 2.680000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 397 - CZ_BNZ_1 N_Lyso_51 1 1.451628e-03 2.623569e-06 ; 0.349011 2.007973e-01 7.781000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 398 - CZ_BNZ_1 CA_Lyso_51 1 4.128317e-04 4.244544e-07 ; 0.317694 1.003818e-01 1.516500e-02 1.808000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 399 - CZ_BNZ_1 C_Lyso_51 1 5.305691e-04 5.039707e-07 ; 0.313529 1.396428e-01 1.445300e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 400 - CZ_BNZ_1 O_Lyso_51 1 3.935657e-04 3.038730e-07 ; 0.302886 1.274331e-01 1.319700e-02 8.870000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 401 - CZ_BNZ_1 N_Lyso_52 1 8.887518e-04 8.971728e-07 ; 0.316725 2.201025e-01 1.171300e-02 3.900000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 402 - CZ_BNZ_1 CA_Lyso_52 1 8.692613e-04 1.156194e-06 ; 0.331625 1.633842e-01 1.443600e-02 4.530000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 403 - CZ_BNZ_1 CB_Lyso_52 1 1.027848e-03 2.401875e-06 ; 0.364281 1.099631e-01 9.957000e-03 9.690000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 404 - CZ_BNZ_1 CG_Lyso_52 1 0.000000e+00 1.304103e-06 ; 0.323303 -1.304103e-06 2.643000e-03 7.360000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 405 - CZ_BNZ_1 CD_Lyso_52 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.470000e-03 1.384000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 406 - CZ_BNZ_1 NE_Lyso_52 1 7.595260e-04 8.835006e-07 ; 0.324298 1.632369e-01 3.511000e-03 3.300000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 407 - CZ_BNZ_1 CZ_Lyso_52 1 4.478524e-04 5.745893e-07 ; 0.329638 8.726746e-02 4.644000e-03 7.310000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 408 - CZ_BNZ_1 NH1_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 409 - CZ_BNZ_1 NH2_Lyso_52 1 0.000000e+00 3.381554e-07 ; 0.288908 -3.381554e-07 5.085000e-03 2.082000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 410 - CZ_BNZ_1 C_Lyso_52 1 9.707662e-04 1.083642e-06 ; 0.322079 2.174120e-01 1.106400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 411 - CZ_BNZ_1 O_Lyso_52 1 1.105558e-03 1.478780e-06 ; 0.331935 2.066328e-01 8.805000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 412 - CZ_BNZ_1 N_Lyso_53 1 8.128529e-04 7.764572e-07 ; 0.313823 2.127386e-01 1.002100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 413 - CZ_BNZ_1 CA_Lyso_53 1 2.730099e-03 9.441260e-06 ; 0.388874 1.973635e-01 1.270000e-02 1.940000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 414 - CZ_BNZ_1 CB_Lyso_53 1 6.986954e-04 1.400845e-06 ; 0.355100 8.712156e-02 1.193200e-02 1.884000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 415 - CZ_BNZ_1 CG_Lyso_53 1 4.957164e-04 7.749429e-07 ; 0.340674 7.927512e-02 8.045000e-03 1.500000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 416 - CZ_BNZ_1 OD1_Lyso_53 1 2.929814e-04 2.312603e-07 ; 0.304002 9.279386e-02 5.278000e-03 7.390000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 417 - CZ_BNZ_1 ND2_Lyso_53 1 2.580633e-04 2.151167e-07 ; 0.306778 7.739599e-02 7.731000e-03 1.500000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 418 - CZ_BNZ_1 C_Lyso_53 1 1.438894e-03 4.450343e-06 ; 0.381705 1.163065e-01 1.299000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 419 - CZ_BNZ_1 O_Lyso_53 1 2.168134e-04 1.299290e-07 ; 0.290360 9.044946e-02 1.699000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 420 - CZ_BNZ_1 CA_Lyso_54 1 0.000000e+00 6.344209e-05 ; 0.446887 -6.344209e-05 7.130000e-04 2.230000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 422 - CZ_BNZ_1 CB_Lyso_54 1 0.000000e+00 1.523971e-05 ; 0.396809 -1.523971e-05 2.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 423 - CZ_BNZ_1 C_Lyso_54 1 8.240705e-04 1.954691e-06 ; 0.365190 8.685415e-02 6.960000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 426 - CZ_BNZ_1 O_Lyso_54 1 4.541222e-04 5.102660e-07 ; 0.322431 1.010389e-01 9.400000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 427 - CZ_BNZ_1 N_Lyso_55 1 8.694928e-04 2.462255e-06 ; 0.376136 7.676071e-02 5.620000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 428 - CZ_BNZ_1 CA_Lyso_55 1 2.222798e-03 5.858492e-06 ; 0.371662 2.108405e-01 9.626000e-03 6.700000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 429 - CZ_BNZ_1 CB_Lyso_55 1 4.854403e-04 7.055692e-07 ; 0.336564 8.349723e-02 5.918000e-03 1.009000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 430 - CZ_BNZ_1 CG_Lyso_55 1 5.586685e-04 7.689333e-07 ; 0.333520 1.014752e-01 6.009000e-03 7.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 431 - CZ_BNZ_1 OD1_Lyso_55 1 0.000000e+00 8.539534e-08 ; 0.257604 -8.539534e-08 3.715000e-03 1.000000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 432 - CZ_BNZ_1 ND2_Lyso_55 1 0.000000e+00 2.597362e-07 ; 0.282625 -2.597362e-07 6.006000e-03 1.654000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 433 - CZ_BNZ_1 C_Lyso_55 1 1.441860e-03 2.943728e-06 ; 0.356174 1.765584e-01 1.318600e-02 3.130000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 434 - CZ_BNZ_1 O_Lyso_55 1 5.280718e-04 4.413731e-07 ; 0.306915 1.579501e-01 1.462700e-02 5.150000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 435 - CZ_BNZ_1 N_Lyso_56 1 1.741080e-03 3.602203e-06 ; 0.356964 2.103823e-01 9.533000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 436 - CZ_BNZ_1 CA_Lyso_56 1 1.069084e-03 1.251479e-06 ; 0.324640 2.283181e-01 1.394000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 437 - CZ_BNZ_1 C_Lyso_56 1 1.824003e-03 3.713480e-06 ; 0.356008 2.239804e-01 1.271600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 438 - CZ_BNZ_1 O_Lyso_56 1 8.890825e-04 9.037197e-07 ; 0.317090 2.186706e-01 1.136300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 439 - CZ_BNZ_1 N_Lyso_57 1 2.206449e-03 8.751861e-06 ; 0.397864 1.390681e-01 2.104000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 440 - CZ_BNZ_1 CA_Lyso_57 1 7.304790e-03 6.441920e-05 ; 0.454536 2.070809e-01 8.889000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 441 - CZ_BNZ_1 CB_Lyso_57 1 1.551977e-03 5.026659e-06 ; 0.384650 1.197929e-01 1.583100e-02 1.251000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 442 - CZ_BNZ_1 CG1_Lyso_57 1 7.115630e-04 9.963199e-07 ; 0.334475 1.270480e-01 1.106800e-02 7.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 443 - CZ_BNZ_1 CG2_Lyso_57 1 7.763645e-04 1.253670e-06 ; 0.342520 1.201954e-01 1.244400e-02 9.750000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 444 - CZ_BNZ_1 C_Lyso_57 1 1.044581e-03 2.086771e-06 ; 0.354886 1.307222e-01 1.763000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 445 - CZ_BNZ_1 O_Lyso_57 1 4.866705e-04 4.614931e-07 ; 0.313440 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 446 - CZ_BNZ_1 N_Lyso_58 1 1.079469e-03 2.453891e-06 ; 0.362611 1.187148e-01 1.367000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 447 - CZ_BNZ_1 CA_Lyso_58 1 1.777126e-03 5.638673e-06 ; 0.383333 1.400230e-01 2.147000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 448 - CZ_BNZ_1 CB_Lyso_58 1 3.898227e-03 4.938415e-05 ; 0.482822 7.692838e-02 5.640000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 449 - CZ_BNZ_1 CG2_Lyso_58 1 0.000000e+00 6.332083e-06 ; 0.368804 -6.332083e-06 5.000000e-06 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 451 - CZ_BNZ_1 C_Lyso_58 1 8.767496e-04 1.398384e-06 ; 0.341816 1.374246e-01 2.032000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 453 - CZ_BNZ_1 O_Lyso_58 1 6.708552e-04 8.001522e-07 ; 0.325655 1.406128e-01 2.174000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 454 - CZ_BNZ_1 N_Lyso_59 1 9.556331e-04 1.823702e-06 ; 0.352190 1.251897e-01 1.568000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 455 - CZ_BNZ_1 CA_Lyso_59 1 8.803523e-04 2.618241e-06 ; 0.379221 7.400198e-02 2.662000e-03 5.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 456 - CZ_BNZ_1 CB_Lyso_59 1 0.000000e+00 5.771505e-06 ; 0.365966 -5.771505e-06 4.541000e-03 1.920000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 457 - CZ_BNZ_1 OG1_Lyso_59 1 0.000000e+00 1.171016e-06 ; 0.320416 -1.171016e-06 5.690000e-04 2.240000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 458 - CZ_BNZ_1 CG2_Lyso_59 1 0.000000e+00 1.237655e-06 ; 0.321897 -1.237655e-06 5.188000e-03 2.291000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 459 - CZ_BNZ_1 C_Lyso_59 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 460 - CZ_BNZ_1 N_Lyso_60 1 0.000000e+00 1.593492e-06 ; 0.328748 -1.593492e-06 6.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 462 - CZ_BNZ_1 CA_Lyso_60 1 5.947073e-03 3.692257e-05 ; 0.428711 2.394719e-01 1.765600e-02 4.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 463 - CZ_BNZ_1 CB_Lyso_60 1 1.860950e-03 5.790141e-06 ; 0.382084 1.495273e-01 1.188000e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 464 - CZ_BNZ_1 CG_Lyso_60 1 2.051569e-03 4.697774e-06 ; 0.363051 2.239856e-01 1.818100e-02 1.580000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 465 - CZ_BNZ_1 CD_Lyso_60 1 1.007346e-03 2.203333e-06 ; 0.360288 1.151377e-01 1.608700e-02 1.403000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 466 - CZ_BNZ_1 CE_Lyso_60 1 5.121975e-04 7.081303e-07 ; 0.333769 9.261935e-02 1.285100e-02 1.806000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 467 - CZ_BNZ_1 NZ_Lyso_60 1 0.000000e+00 4.638661e-07 ; 0.296619 -4.638661e-07 7.136000e-03 1.711000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 468 - CZ_BNZ_1 C_Lyso_60 1 3.498645e-03 1.423995e-05 ; 0.399578 2.148975e-01 1.049000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 469 - CZ_BNZ_1 O_Lyso_60 1 1.016953e-03 1.080471e-06 ; 0.319437 2.392925e-01 1.758900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 470 - CZ_BNZ_1 N_Lyso_61 1 0.000000e+00 1.617761e-06 ; 0.329162 -1.617761e-06 5.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 471 - CZ_BNZ_1 CA_Lyso_61 1 2.138944e-03 8.997799e-06 ; 0.401781 1.271167e-01 9.355000e-03 6.330000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 472 - CZ_BNZ_1 CB_Lyso_61 1 5.392343e-04 8.646696e-07 ; 0.342120 8.407072e-02 8.846000e-03 1.490000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 473 - CZ_BNZ_1 CG_Lyso_61 1 0.000000e+00 1.798279e-06 ; 0.332076 -1.798279e-06 4.703000e-03 1.782000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 474 - CZ_BNZ_1 OD1_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 475 - CZ_BNZ_1 OD2_Lyso_61 1 0.000000e+00 2.310772e-06 ; 0.339089 -2.310772e-06 3.269000e-03 1.999000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 476 - CZ_BNZ_1 C_Lyso_61 1 1.323992e-03 2.535347e-06 ; 0.352391 1.728516e-01 9.347000e-03 2.400000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 477 - CZ_BNZ_1 O_Lyso_61 1 7.185940e-04 7.706072e-07 ; 0.319932 1.675229e-01 8.697000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 478 - CZ_BNZ_1 N_Lyso_62 1 1.447235e-03 2.504751e-06 ; 0.346501 2.090516e-01 9.268000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 479 - CZ_BNZ_1 CA_Lyso_62 1 2.433137e-03 5.114240e-06 ; 0.357906 2.893957e-01 5.084600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 480 - CZ_BNZ_1 CB_Lyso_62 1 3.550542e-03 1.105423e-05 ; 0.382125 2.851023e-01 4.642500e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 481 - CZ_BNZ_1 CG_Lyso_62 1 1.673404e-03 3.049585e-06 ; 0.349494 2.295624e-01 4.804500e-02 3.710000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 482 - CZ_BNZ_1 CD_Lyso_62 1 3.039712e-03 1.214114e-05 ; 0.398325 1.902590e-01 1.407900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 483 - CZ_BNZ_1 OE1_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 484 - CZ_BNZ_1 OE2_Lyso_62 1 7.823967e-04 1.047755e-06 ; 0.332001 1.460610e-01 2.440000e-03 6.300000e-05 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 485 - CZ_BNZ_1 C_Lyso_62 1 3.860477e-03 1.361064e-05 ; 0.390127 2.737432e-01 3.649500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 486 - CZ_BNZ_1 O_Lyso_62 1 1.319764e-03 1.562511e-06 ; 0.325253 2.786824e-01 4.052100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 487 - CZ_BNZ_1 N_Lyso_63 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 488 - CZ_BNZ_1 CA_Lyso_63 1 5.059082e-03 2.627011e-05 ; 0.416133 2.435688e-01 1.925700e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 489 - CZ_BNZ_1 CB_Lyso_63 1 2.102689e-03 4.534626e-06 ; 0.359441 2.437522e-01 1.933200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 490 - CZ_BNZ_1 C_Lyso_63 1 1.418789e-03 2.064909e-06 ; 0.336639 2.437107e-01 1.931500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 491 - CZ_BNZ_1 O_Lyso_63 1 1.131457e-03 1.360062e-06 ; 0.326077 2.353193e-01 1.616900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 492 - CZ_BNZ_1 N_Lyso_64 1 1.006626e-03 1.035436e-06 ; 0.317719 2.446542e-01 1.970500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 493 - CZ_BNZ_1 CA_Lyso_64 1 1.533618e-03 2.330075e-06 ; 0.339059 2.523507e-01 2.319500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 494 - CZ_BNZ_1 CB_Lyso_64 1 1.667423e-03 2.749306e-06 ; 0.343713 2.528185e-01 2.342600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 495 - CZ_BNZ_1 CG_Lyso_64 1 1.474678e-03 2.148977e-06 ; 0.336710 2.529894e-01 2.351100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 496 - CZ_BNZ_1 CD_Lyso_64 1 1.146455e-03 1.756008e-06 ; 0.339517 1.871231e-01 1.976100e-02 3.750000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 497 - CZ_BNZ_1 OE1_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 498 - CZ_BNZ_1 OE2_Lyso_64 1 6.383293e-04 6.483244e-07 ; 0.317048 1.571221e-01 1.395400e-02 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 499 - CZ_BNZ_1 C_Lyso_64 1 2.028228e-03 4.972956e-06 ; 0.367212 2.068040e-01 8.837000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 500 - CZ_BNZ_1 O_Lyso_64 1 8.686341e-04 1.301930e-06 ; 0.338292 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 501 - CZ_BNZ_1 N_Lyso_65 1 7.940989e-04 1.022493e-06 ; 0.329836 1.541804e-01 2.898000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 502 - CZ_BNZ_1 CA_Lyso_65 1 3.681698e-03 1.137705e-05 ; 0.381649 2.978561e-01 6.082800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 503 - CZ_BNZ_1 CB_Lyso_65 1 1.757318e-03 2.577773e-06 ; 0.337080 2.994994e-01 6.298300e-02 4.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 504 - CZ_BNZ_1 CG_Lyso_65 1 1.773886e-03 2.993834e-06 ; 0.345051 2.627626e-01 6.489500e-02 2.480000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 505 - CZ_BNZ_1 CD_Lyso_65 1 1.312847e-03 2.061055e-06 ; 0.340915 2.090636e-01 6.291000e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 506 - CZ_BNZ_1 CE_Lyso_65 1 8.269239e-04 9.517184e-07 ; 0.323723 1.796233e-01 5.484400e-02 1.220000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 507 - CZ_BNZ_1 NZ_Lyso_65 1 5.167781e-04 4.586090e-07 ; 0.309996 1.455813e-01 3.857300e-02 1.765000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 508 - CZ_BNZ_1 C_Lyso_65 1 2.094844e-03 3.838504e-06 ; 0.349812 2.858127e-01 4.712900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 509 - CZ_BNZ_1 O_Lyso_65 1 9.869068e-04 9.670455e-07 ; 0.315158 2.517940e-01 2.292300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 510 - CZ_BNZ_1 N_Lyso_66 1 1.516812e-03 2.040987e-06 ; 0.332265 2.818143e-01 4.330100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 511 - CZ_BNZ_1 CA_Lyso_66 1 2.856619e-03 7.105610e-06 ; 0.368094 2.871068e-01 4.843900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 512 - CZ_BNZ_1 CB_Lyso_66 1 3.555504e-03 1.139633e-05 ; 0.383982 2.773175e-01 3.936600e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 513 - CZ_BNZ_1 CG_Lyso_66 1 3.878795e-03 1.297488e-05 ; 0.386724 2.898879e-01 5.137900e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 514 - CZ_BNZ_1 CD1_Lyso_66 1 2.032703e-03 3.854196e-06 ; 0.351811 2.680120e-01 3.232200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 515 - CZ_BNZ_1 CD2_Lyso_66 1 1.729792e-03 2.781468e-06 ; 0.342279 2.689389e-01 3.296300e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 516 - CZ_BNZ_1 C_Lyso_66 1 2.957672e-03 1.444854e-05 ; 0.411919 1.513617e-01 2.730000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 517 - CZ_BNZ_1 CA_Lyso_67 1 9.340150e-03 9.837823e-05 ; 0.468192 2.216913e-01 1.211400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 520 - CZ_BNZ_1 CB_Lyso_67 1 1.666482e-03 2.860659e-06 ; 0.346028 2.427030e-01 1.890700e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 521 - CZ_BNZ_1 CG_Lyso_67 1 1.339172e-03 1.882714e-06 ; 0.334702 2.381380e-01 1.716400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 522 - CZ_BNZ_1 CD1_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 523 - CZ_BNZ_1 CD2_Lyso_67 1 1.225621e-03 1.537921e-06 ; 0.328420 2.441848e-01 1.951000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 524 - CZ_BNZ_1 CE1_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 525 - CZ_BNZ_1 CE2_Lyso_67 1 1.664986e-03 2.932846e-06 ; 0.347520 2.363044e-01 1.651000e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 526 - CZ_BNZ_1 CZ_Lyso_67 1 2.472841e-03 7.805836e-06 ; 0.383004 1.958453e-01 7.006000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 527 - CZ_BNZ_1 C_Lyso_67 1 0.000000e+00 3.149812e-06 ; 0.347956 -3.149812e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 528 - CZ_BNZ_1 O_Lyso_67 1 0.000000e+00 9.655607e-07 ; 0.315306 -9.655607e-07 2.400000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 529 - CZ_BNZ_1 CA_Lyso_68 1 3.628231e-03 1.603236e-05 ; 0.405089 2.052733e-01 8.555000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 531 - CZ_BNZ_1 CB_Lyso_68 1 7.058852e-04 1.025147e-06 ; 0.336518 1.215128e-01 9.712000e-03 7.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 532 - CZ_BNZ_1 CG_Lyso_68 1 5.527849e-04 6.636991e-07 ; 0.326014 1.151015e-01 7.390000e-03 6.450000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 533 - CZ_BNZ_1 OD1_Lyso_68 1 3.564047e-04 3.096971e-07 ; 0.308910 1.025392e-01 4.390000e-03 5.000000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 534 - CZ_BNZ_1 ND2_Lyso_68 1 3.822216e-04 3.069745e-07 ; 0.304882 1.189784e-01 6.841000e-03 5.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 535 - CZ_BNZ_1 C_Lyso_68 1 1.155330e-03 1.799397e-06 ; 0.340463 1.854493e-01 5.621000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 536 - CZ_BNZ_1 O_Lyso_68 1 7.372883e-04 7.341078e-07 ; 0.316000 1.851207e-01 5.582000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 537 - CZ_BNZ_1 N_Lyso_69 1 8.101788e-04 9.623223e-07 ; 0.325429 1.705223e-01 4.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 538 - CZ_BNZ_1 CA_Lyso_69 1 1.271390e-03 2.317457e-06 ; 0.349507 1.743756e-01 1.078000e-02 2.680000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 539 - CZ_BNZ_1 CB_Lyso_69 1 1.309904e-03 2.484379e-06 ; 0.351827 1.726636e-01 2.152900e-02 5.550000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 540 - CZ_BNZ_1 CG_Lyso_69 1 1.074746e-03 1.734926e-06 ; 0.342502 1.664449e-01 2.723600e-02 8.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 541 - CZ_BNZ_1 CD_Lyso_69 1 9.100531e-04 1.337438e-06 ; 0.337185 1.548103e-01 2.944400e-02 1.108000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 542 - CZ_BNZ_1 OE1_Lyso_69 1 4.137467e-04 3.206236e-07 ; 0.303070 1.334792e-01 2.256000e-02 1.334000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 543 - CZ_BNZ_1 NE2_Lyso_69 1 5.410471e-04 4.576243e-07 ; 0.307524 1.599194e-01 2.961200e-02 1.000000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 544 - CZ_BNZ_1 C_Lyso_69 1 1.427221e-03 3.770954e-06 ; 0.371815 1.350427e-01 1.932000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 545 - CZ_BNZ_1 O_Lyso_69 1 4.302578e-04 4.375772e-07 ; 0.317118 1.057652e-01 1.039000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 546 - CZ_BNZ_1 CA_Lyso_70 1 0.000000e+00 2.726900e-06 ; 0.343800 -2.726900e-06 1.070000e-03 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 548 - CZ_BNZ_1 CB_Lyso_70 1 0.000000e+00 7.930746e-06 ; 0.375788 -7.930746e-06 8.080000e-04 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 549 - CZ_BNZ_1 CG_Lyso_70 1 0.000000e+00 1.091412e-05 ; 0.385922 -1.091412e-05 6.180000e-04 4.840000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 550 - CZ_BNZ_1 OD1_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 551 - CZ_BNZ_1 OD2_Lyso_70 1 0.000000e+00 1.178318e-07 ; 0.264609 -1.178318e-07 6.770000e-04 7.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 552 - CZ_BNZ_1 C_Lyso_70 1 4.588389e-04 7.329884e-07 ; 0.341906 7.180643e-02 5.060000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 553 - CZ_BNZ_1 O_Lyso_70 1 3.782096e-04 4.555946e-07 ; 0.326193 7.849223e-02 5.830000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 554 - CZ_BNZ_1 CA_Lyso_71 1 4.093721e-03 1.968425e-05 ; 0.410834 2.128421e-01 1.004300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 556 - CZ_BNZ_1 CB_Lyso_71 1 6.208909e-03 3.044195e-05 ; 0.412170 3.165906e-01 9.046600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 557 - CZ_BNZ_1 CG1_Lyso_71 1 1.783784e-03 2.601033e-06 ; 0.336745 3.058290e-01 1.296820e-01 1.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 558 - CZ_BNZ_1 CG2_Lyso_71 1 1.770080e-03 3.138745e-06 ; 0.347905 2.495572e-01 2.186200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 559 - CZ_BNZ_1 C_Lyso_71 1 1.464609e-03 3.088932e-06 ; 0.358108 1.736102e-01 4.374000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 560 - CZ_BNZ_1 O_Lyso_71 1 7.554694e-04 9.663071e-07 ; 0.329470 1.476586e-01 2.524000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 561 - CZ_BNZ_1 N_Lyso_72 1 9.063721e-04 1.288191e-06 ; 0.335309 1.594310e-01 3.239000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 562 - CZ_BNZ_1 CA_Lyso_72 1 1.737979e-03 3.595842e-06 ; 0.356965 2.100045e-01 9.457000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 563 - CZ_BNZ_1 CB_Lyso_72 1 1.464313e-03 2.555809e-06 ; 0.346989 2.097392e-01 9.404000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 564 - CZ_BNZ_1 CG_Lyso_72 1 6.167359e-04 7.321075e-07 ; 0.325396 1.298864e-01 7.836000e-03 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 565 - CZ_BNZ_1 OD1_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 566 - CZ_BNZ_1 OD2_Lyso_72 1 4.124821e-04 3.394394e-07 ; 0.306121 1.253106e-01 7.112000e-03 5.000000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 567 - CZ_BNZ_1 C_Lyso_72 1 1.358478e-03 3.211047e-06 ; 0.364977 1.436807e-01 2.320000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 568 - CZ_BNZ_1 O_Lyso_72 1 5.314891e-04 5.667103e-07 ; 0.319628 1.246142e-01 1.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 569 - CZ_BNZ_1 N_Lyso_73 1 5.098773e-04 6.569400e-07 ; 0.329870 9.893401e-02 8.990000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 570 - CZ_BNZ_1 CA_Lyso_73 1 1.260053e-03 2.624993e-06 ; 0.357374 1.512131e-01 6.156000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 571 - CZ_BNZ_1 CB_Lyso_73 1 6.525751e-04 1.045073e-06 ; 0.342047 1.018719e-01 4.943000e-03 5.710000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 572 - CZ_BNZ_1 C_Lyso_73 1 1.637538e-03 3.467226e-06 ; 0.358343 1.933483e-01 6.645000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 573 - CZ_BNZ_1 O_Lyso_73 1 6.777828e-04 5.908151e-07 ; 0.309072 1.943880e-01 6.793000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 574 - CZ_BNZ_1 N_Lyso_74 1 1.070001e-03 1.585936e-06 ; 0.337663 1.804773e-01 5.059000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 575 - CZ_BNZ_1 CA_Lyso_74 1 8.247949e-04 8.715699e-07 ; 0.319148 1.951325e-01 6.901000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 576 - CZ_BNZ_1 CB_Lyso_74 1 1.059042e-03 1.448707e-06 ; 0.333179 1.935468e-01 6.673000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 577 - CZ_BNZ_1 C_Lyso_74 1 1.936410e-03 4.967941e-06 ; 0.369996 1.886940e-01 6.021000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 578 - CZ_BNZ_1 O_Lyso_74 1 6.311425e-04 5.285976e-07 ; 0.307020 1.883951e-01 5.983000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 579 - CZ_BNZ_1 N_Lyso_75 1 0.000000e+00 1.942822e-06 ; 0.334223 -1.942822e-06 8.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 580 - CZ_BNZ_1 CA_Lyso_75 1 7.934118e-03 7.853259e-05 ; 0.463367 2.003953e-01 7.715000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 581 - CZ_BNZ_1 CB_Lyso_75 1 6.213752e-03 3.365805e-05 ; 0.419073 2.867866e-01 1.118780e-01 2.570000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 582 - CZ_BNZ_1 CG1_Lyso_75 1 1.428785e-03 2.701956e-06 ; 0.351656 1.888841e-01 4.146200e-02 7.580000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 583 - CZ_BNZ_1 CG2_Lyso_75 1 1.974344e-03 3.241520e-06 ; 0.343469 3.006332e-01 1.412650e-01 2.420000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 584 - CZ_BNZ_1 C_Lyso_75 1 1.926125e-03 6.581868e-06 ; 0.388100 1.409158e-01 2.188000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 585 - CZ_BNZ_1 O_Lyso_75 1 9.662877e-04 1.539556e-06 ; 0.341755 1.516203e-01 2.745000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 586 - CZ_BNZ_1 N_Lyso_76 1 8.047490e-04 1.300844e-06 ; 0.342579 1.244616e-01 1.544000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 587 - CZ_BNZ_1 CA_Lyso_76 1 1.369931e-03 2.781716e-06 ; 0.355852 1.686649e-01 8.910000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 588 - CZ_BNZ_1 CB_Lyso_76 1 1.052633e-03 1.829268e-06 ; 0.346737 1.514317e-01 8.980000e-03 3.630000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 589 - CZ_BNZ_1 CG_Lyso_76 1 9.750050e-04 1.732223e-06 ; 0.348016 1.371987e-01 1.092400e-02 5.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 590 - CZ_BNZ_1 CD_Lyso_76 1 6.386847e-04 9.176808e-07 ; 0.335919 1.111275e-01 1.211200e-02 1.150000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 591 - CZ_BNZ_1 NE_Lyso_76 1 3.707030e-04 3.694349e-07 ; 0.316047 9.299388e-02 6.240000e-03 8.700000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 592 - CZ_BNZ_1 CZ_Lyso_76 1 5.396073e-04 6.701799e-07 ; 0.327858 1.086186e-01 7.660000e-03 7.670000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 593 - CZ_BNZ_1 NH1_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 594 - CZ_BNZ_1 NH2_Lyso_76 1 3.470880e-04 3.042781e-07 ; 0.309365 9.898026e-02 8.582000e-03 1.054000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 595 - CZ_BNZ_1 C_Lyso_76 1 1.278053e-03 2.211774e-06 ; 0.346496 1.846277e-01 5.524000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 596 - CZ_BNZ_1 O_Lyso_76 1 7.327787e-04 7.291610e-07 ; 0.315967 1.841036e-01 5.463000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 597 - CZ_BNZ_1 N_Lyso_77 1 1.222841e-03 1.901495e-06 ; 0.340372 1.966005e-01 7.119000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 598 - CZ_BNZ_1 CA_Lyso_77 1 6.672254e-04 5.480092e-07 ; 0.306022 2.030941e-01 8.169000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 599 - CZ_BNZ_1 C_Lyso_77 1 6.452545e-04 5.467610e-07 ; 0.307618 1.903727e-01 6.239000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 600 - CZ_BNZ_1 O_Lyso_77 1 6.281073e-04 5.582051e-07 ; 0.310070 1.766908e-01 4.669000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 601 - CZ_BNZ_1 N_Lyso_78 1 8.675117e-04 1.016704e-06 ; 0.324703 1.850530e-01 5.574000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 602 - CZ_BNZ_1 CA_Lyso_78 1 8.941157e-03 6.402441e-05 ; 0.439028 3.121633e-01 8.236600e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 603 - CZ_BNZ_1 CB_Lyso_78 1 1.331788e-02 1.081406e-04 ; 0.448324 4.100354e-01 6.550880e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 604 - CZ_BNZ_1 CG1_Lyso_78 1 4.951058e-03 1.469811e-05 ; 0.379106 4.169411e-01 7.583000e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 605 - CZ_BNZ_1 CG2_Lyso_78 1 4.585638e-03 1.270068e-05 ; 0.374747 4.139164e-01 7.112290e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 606 - CZ_BNZ_1 CD_Lyso_78 1 3.122415e-03 5.828164e-06 ; 0.350892 4.182053e-01 7.788850e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 607 - CZ_BNZ_1 C_Lyso_78 1 2.049555e-03 6.814902e-06 ; 0.386337 1.540989e-01 2.893000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 608 - CZ_BNZ_1 O_Lyso_78 1 9.233625e-04 2.485522e-06 ; 0.372970 8.575645e-02 6.800000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 609 - CZ_BNZ_1 N_Lyso_79 1 1.017001e-03 1.586392e-06 ; 0.340550 1.629943e-01 3.493000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 610 - CZ_BNZ_1 CA_Lyso_79 1 2.483364e-03 6.841182e-06 ; 0.374411 2.253667e-01 1.309500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 611 - CZ_BNZ_1 CB_Lyso_79 1 1.223830e-03 2.023391e-06 ; 0.343869 1.850556e-01 1.210500e-02 2.400000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 612 - CZ_BNZ_1 CG_Lyso_79 1 1.575145e-03 4.411889e-06 ; 0.375449 1.405906e-01 1.789200e-02 9.100000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 613 - CZ_BNZ_1 CD1_Lyso_79 1 7.213454e-04 1.066882e-06 ; 0.337543 1.219299e-01 1.655100e-02 1.250000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 614 - CZ_BNZ_1 CD2_Lyso_79 1 1.063690e-03 1.280889e-06 ; 0.326174 2.208302e-01 1.189500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 615 - CZ_BNZ_1 C_Lyso_79 1 1.734083e-03 3.485279e-06 ; 0.355245 2.156961e-01 1.066900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 616 - CZ_BNZ_1 O_Lyso_79 1 7.264998e-04 6.109555e-07 ; 0.307229 2.159740e-01 1.073200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 617 - CZ_BNZ_1 N_Lyso_80 1 1.167415e-03 1.827573e-06 ; 0.340755 1.864299e-01 5.739000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 618 - CZ_BNZ_1 CA_Lyso_80 1 9.929143e-04 1.728443e-06 ; 0.346836 1.425963e-01 1.497600e-02 7.300000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 619 - CZ_BNZ_1 CB_Lyso_80 1 1.347969e-03 2.560461e-06 ; 0.351917 1.774114e-01 1.072400e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 620 - CZ_BNZ_1 CG_Lyso_80 1 9.266024e-04 1.669501e-06 ; 0.348831 1.285701e-01 1.100400e-02 7.220000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 621 - CZ_BNZ_1 CD_Lyso_80 1 1.136502e-03 1.779124e-06 ; 0.340753 1.814990e-01 1.234900e-02 2.640000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 622 - CZ_BNZ_1 NE_Lyso_80 1 8.200166e-04 8.764660e-07 ; 0.319756 1.918007e-01 9.077000e-03 1.560000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 623 - CZ_BNZ_1 CZ_Lyso_80 1 6.546068e-04 7.662251e-07 ; 0.324635 1.398121e-01 1.081100e-02 5.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 624 - CZ_BNZ_1 NH1_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 625 - CZ_BNZ_1 NH2_Lyso_80 1 3.745436e-04 3.410867e-07 ; 0.311334 1.028206e-01 1.249800e-02 1.415000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 626 - CZ_BNZ_1 C_Lyso_80 1 1.061477e-03 1.637710e-06 ; 0.339929 1.719982e-01 9.562000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 627 - CZ_BNZ_1 O_Lyso_80 1 5.253358e-04 4.064871e-07 ; 0.302995 1.697334e-01 9.114000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 628 - CZ_BNZ_1 N_Lyso_81 1 1.509919e-03 3.079580e-06 ; 0.356114 1.850784e-01 5.577000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 629 - CZ_BNZ_1 CA_Lyso_81 1 2.496847e-03 7.589557e-06 ; 0.380602 2.053560e-01 8.570000e-03 6.800000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 630 - CZ_BNZ_1 CB_Lyso_81 1 1.218627e-03 3.401900e-06 ; 0.375239 1.091340e-01 2.090000e-03 2.070000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 631 - CZ_BNZ_1 CG_Lyso_81 1 5.594280e-04 9.367846e-07 ; 0.344601 8.351965e-02 1.467000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 632 - CZ_BNZ_1 OD1_Lyso_81 1 2.957197e-04 2.843024e-07 ; 0.314159 7.689887e-02 1.275000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 633 - CZ_BNZ_1 ND2_Lyso_81 1 2.346444e-04 1.433441e-07 ; 0.291292 9.602416e-02 1.912000e-03 2.500000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 634 - CZ_BNZ_1 C_Lyso_81 1 1.282927e-03 2.030911e-06 ; 0.341388 2.026063e-01 8.085000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 635 - CZ_BNZ_1 O_Lyso_81 1 9.153307e-04 1.082959e-06 ; 0.325216 1.934122e-01 6.654000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 636 - CZ_BNZ_1 N_Lyso_82 1 9.522642e-04 1.105911e-06 ; 0.324211 2.049911e-01 8.504000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 637 - CZ_BNZ_1 CA_Lyso_82 1 4.577075e-04 4.557869e-07 ; 0.316006 1.149090e-01 1.425200e-02 1.249000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 638 - CZ_BNZ_1 CB_Lyso_82 1 5.182818e-04 6.530380e-07 ; 0.328646 1.028332e-01 1.433900e-02 1.623000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 639 - CZ_BNZ_1 C_Lyso_82 1 1.871283e-03 3.974810e-06 ; 0.358533 2.202433e-01 1.174800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 640 - CZ_BNZ_1 O_Lyso_82 1 7.540964e-04 6.660818e-07 ; 0.309754 2.134353e-01 1.017000e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 641 - CZ_BNZ_1 N_Lyso_83 1 8.706132e-04 1.227088e-06 ; 0.334843 1.544240e-01 2.913000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 642 - CZ_BNZ_1 CA_Lyso_83 1 2.700099e-03 6.700884e-06 ; 0.367953 2.719991e-01 3.517100e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 643 - CZ_BNZ_1 CB_Lyso_83 1 1.755353e-03 2.822703e-06 ; 0.342282 2.729003e-01 3.584900e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 644 - CZ_BNZ_1 CG_Lyso_83 1 1.322491e-03 2.267751e-06 ; 0.345966 1.928103e-01 3.655800e-02 6.150000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 645 - CZ_BNZ_1 CD_Lyso_83 1 1.355335e-03 2.635742e-06 ; 0.353299 1.742330e-01 3.561100e-02 8.880000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 646 - CZ_BNZ_1 CE_Lyso_83 1 6.435651e-04 6.868793e-07 ; 0.319679 1.507456e-01 2.864800e-02 1.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 647 - CZ_BNZ_1 NZ_Lyso_83 1 4.019192e-04 3.972699e-07 ; 0.315615 1.016557e-01 1.904400e-02 2.210000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 648 - CZ_BNZ_1 C_Lyso_83 1 2.361578e-03 5.327414e-06 ; 0.362148 2.617148e-01 2.828500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 649 - CZ_BNZ_1 O_Lyso_83 1 9.278704e-04 8.191213e-07 ; 0.309725 2.627644e-01 2.892100e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 650 - CZ_BNZ_1 N_Lyso_84 1 1.773517e-03 4.124813e-06 ; 0.363994 1.906367e-01 6.274000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 651 - CZ_BNZ_1 CA_Lyso_84 1 9.802881e-03 5.736854e-05 ; 0.424509 4.187682e-01 7.882290e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 652 - CZ_BNZ_1 CB_Lyso_84 1 4.837598e-03 1.395786e-05 ; 0.377310 4.191610e-01 7.948160e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 653 - CZ_BNZ_1 CG_Lyso_84 1 7.757064e-03 3.571613e-05 ; 0.407876 4.211825e-01 8.295980e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 654 - CZ_BNZ_1 CD1_Lyso_84 1 4.693259e-03 1.318753e-05 ; 0.375648 4.175665e-01 7.684150e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 655 - CZ_BNZ_1 CD2_Lyso_84 1 3.602416e-03 7.686787e-06 ; 0.358805 4.220685e-01 8.453180e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 656 - CZ_BNZ_1 C_Lyso_84 1 7.077910e-03 3.236889e-05 ; 0.407415 3.869209e-01 4.014360e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 657 - CZ_BNZ_1 O_Lyso_84 1 2.712284e-03 4.566614e-06 ; 0.344913 4.027320e-01 5.611760e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 658 - CZ_BNZ_1 N_Lyso_85 1 0.000000e+00 1.511966e-06 ; 0.327312 -1.511966e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 659 - CZ_BNZ_1 CA_Lyso_85 1 3.790422e-03 1.538547e-05 ; 0.399396 2.334557e-01 1.554300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 660 - CZ_BNZ_1 CB_Lyso_85 1 1.769587e-03 3.929324e-06 ; 0.361194 1.992351e-01 1.702800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 661 - CZ_BNZ_1 CG_Lyso_85 1 1.315362e-03 2.451459e-06 ; 0.350803 1.764436e-01 1.987800e-02 4.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 662 - CZ_BNZ_1 CD_Lyso_85 1 1.215098e-03 2.521173e-06 ; 0.357135 1.464064e-01 1.845900e-02 8.300000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 663 - CZ_BNZ_1 CE_Lyso_85 1 4.457297e-04 4.949203e-07 ; 0.321794 1.003571e-01 1.649000e-02 1.967000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 664 - CZ_BNZ_1 NZ_Lyso_85 1 0.000000e+00 6.272387e-07 ; 0.304172 -6.272387e-07 9.177000e-03 2.250000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 665 - CZ_BNZ_1 C_Lyso_85 1 2.335130e-03 6.884495e-06 ; 0.378669 1.980113e-01 7.335000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 666 - CZ_BNZ_1 O_Lyso_85 1 8.576578e-04 9.223830e-07 ; 0.320086 1.993686e-01 7.549000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 667 - CZ_BNZ_1 N_Lyso_86 1 1.149610e-03 2.340381e-06 ; 0.356005 1.411740e-01 2.200000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 668 - CZ_BNZ_1 CA_Lyso_86 1 1.006822e-03 2.477308e-06 ; 0.367427 1.022976e-01 6.630000e-03 7.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 669 - CZ_BNZ_1 CB_Lyso_86 1 6.565990e-04 1.148429e-06 ; 0.347110 9.385041e-02 7.574000e-03 1.037000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 670 - CZ_BNZ_1 CG_Lyso_86 1 1.013408e-03 2.030236e-06 ; 0.355053 1.264625e-01 1.150000e-02 7.890000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 671 - CZ_BNZ_1 CD_Lyso_86 1 2.020531e-03 5.305279e-06 ; 0.371427 1.923813e-01 1.066200e-02 1.810000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 672 - CZ_BNZ_1 C_Lyso_86 1 1.297695e-03 3.526986e-06 ; 0.373570 1.193663e-01 1.386000e-03 6.300000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 673 - CZ_BNZ_1 O_Lyso_86 1 0.000000e+00 7.894963e-07 ; 0.310060 -7.894963e-07 1.026000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 674 - CZ_BNZ_1 CA_Lyso_87 1 1.382273e-02 1.146786e-04 ; 0.449933 4.165291e-01 7.517090e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 676 - CZ_BNZ_1 CB_Lyso_87 1 4.758834e-03 1.335790e-05 ; 0.375583 4.238410e-01 8.776650e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 677 - CZ_BNZ_1 CG1_Lyso_87 1 2.648334e-03 4.122641e-06 ; 0.340435 4.253144e-01 9.054950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 678 - CZ_BNZ_1 CG2_Lyso_87 1 4.108552e-03 1.055422e-05 ; 0.370075 3.998445e-01 5.278740e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 679 - CZ_BNZ_1 C_Lyso_87 1 5.786448e-03 2.087932e-05 ; 0.391637 4.009108e-01 5.399350e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 680 - CZ_BNZ_1 O_Lyso_87 1 2.547517e-03 6.679068e-06 ; 0.371335 2.429172e-01 1.899300e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 681 - CZ_BNZ_1 N_Lyso_88 1 3.197026e-03 6.219285e-06 ; 0.353318 4.108581e-01 6.666070e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 682 - CZ_BNZ_1 CA_Lyso_88 1 6.153821e-03 2.258738e-05 ; 0.392754 4.191446e-01 7.945410e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 683 - CZ_BNZ_1 CB_Lyso_88 1 5.130106e-03 1.577753e-05 ; 0.381346 4.170169e-01 7.595190e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 684 - CZ_BNZ_1 CG_Lyso_88 1 6.823378e-03 3.005486e-05 ; 0.404873 3.872791e-01 4.044940e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 685 - CZ_BNZ_1 CD1_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 686 - CZ_BNZ_1 CD2_Lyso_88 1 3.002515e-03 5.486733e-06 ; 0.349654 4.107679e-01 6.653330e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 687 - CZ_BNZ_1 CE1_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 688 - CZ_BNZ_1 CE2_Lyso_88 1 3.071406e-03 6.559291e-06 ; 0.358856 3.595485e-01 2.247780e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 689 - CZ_BNZ_1 CZ_Lyso_88 1 5.799584e-03 2.650925e-05 ; 0.407380 3.172023e-01 9.164600e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 690 - CZ_BNZ_1 OH_Lyso_88 1 1.103247e-03 9.014342e-07 ; 0.305757 3.375604e-01 1.410700e-01 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 691 - CZ_BNZ_1 C_Lyso_88 1 3.068787e-03 1.126679e-05 ; 0.392771 2.089650e-01 9.251000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 692 - CZ_BNZ_1 O_Lyso_88 1 6.405571e-04 9.779233e-07 ; 0.339332 1.048941e-01 1.020000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 693 - CZ_BNZ_1 N_Lyso_89 1 1.241495e-03 1.895241e-06 ; 0.339328 2.033132e-01 8.207000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 694 - CZ_BNZ_1 CA_Lyso_89 1 9.413986e-04 2.051706e-06 ; 0.360073 1.079871e-01 1.210100e-02 1.228000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 695 - CZ_BNZ_1 CB_Lyso_89 1 6.403270e-04 1.228450e-06 ; 0.352500 8.344230e-02 1.274200e-02 2.175000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 696 - CZ_BNZ_1 CG_Lyso_89 1 5.562445e-04 8.129076e-07 ; 0.336870 9.515470e-02 1.116500e-02 1.487000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 697 - CZ_BNZ_1 OD1_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 698 - CZ_BNZ_1 OD2_Lyso_89 1 3.065765e-04 2.815961e-07 ; 0.311780 8.344319e-02 9.854000e-03 1.682000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 699 - CZ_BNZ_1 C_Lyso_89 1 0.000000e+00 6.930214e-07 ; 0.306711 -6.930214e-07 2.122000e-03 8.620000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 700 - CZ_BNZ_1 O_Lyso_89 1 0.000000e+00 5.436704e-07 ; 0.300569 -5.436704e-07 1.279000e-03 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 701 - CZ_BNZ_1 N_Lyso_90 1 6.811326e-04 1.276222e-06 ; 0.351115 9.088184e-02 7.580000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 702 - CZ_BNZ_1 CA_Lyso_90 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 2.366000e-03 8.350000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 703 - CZ_BNZ_1 CB_Lyso_90 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 2.102000e-03 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 704 - CZ_BNZ_1 OG_Lyso_90 1 0.000000e+00 2.891127e-07 ; 0.285160 -2.891127e-07 1.896000e-03 7.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 705 - CZ_BNZ_1 C_Lyso_90 1 6.641470e-04 9.880075e-07 ; 0.337870 1.116113e-01 1.176000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 706 - CZ_BNZ_1 O_Lyso_90 1 3.429865e-04 2.671143e-07 ; 0.303322 1.101024e-01 1.139000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 707 - CZ_BNZ_1 N_Lyso_91 1 6.461669e-04 1.426283e-06 ; 0.360836 7.318528e-02 5.210000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 708 - CZ_BNZ_1 CA_Lyso_91 1 2.076694e-03 9.299193e-06 ; 0.405987 1.159417e-01 1.289000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 709 - CZ_BNZ_1 CB_Lyso_91 1 4.847384e-03 3.103010e-05 ; 0.430903 1.893092e-01 6.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 710 - CZ_BNZ_1 CG_Lyso_91 1 1.360984e-02 1.113533e-04 ; 0.448892 4.158561e-01 7.410670e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 711 - CZ_BNZ_1 CD1_Lyso_91 1 3.382165e-03 6.688186e-06 ; 0.354285 4.275838e-01 9.500970e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 712 - CZ_BNZ_1 CD2_Lyso_91 1 3.721003e-03 1.012498e-05 ; 0.373642 3.418737e-01 1.545690e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 713 - CZ_BNZ_1 C_Lyso_91 1 1.129394e-03 2.175762e-06 ; 0.352745 1.465613e-01 2.466000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 714 - CZ_BNZ_1 O_Lyso_91 1 5.807841e-04 5.633482e-07 ; 0.314625 1.496899e-01 2.635000e-03 3.300000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 715 - CZ_BNZ_1 N_Lyso_92 1 8.032424e-04 1.161174e-06 ; 0.336260 1.389108e-01 2.097000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 716 - CZ_BNZ_1 CA_Lyso_92 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.292000e-03 1.256000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 717 - CZ_BNZ_1 CB_Lyso_92 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.343000e-03 1.388000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 718 - CZ_BNZ_1 CG_Lyso_92 1 0.000000e+00 2.696631e-07 ; 0.283510 -2.696631e-07 2.497000e-03 9.950000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 719 - CZ_BNZ_1 OD1_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 720 - CZ_BNZ_1 OD2_Lyso_92 1 0.000000e+00 2.926223e-07 ; 0.285447 -2.926223e-07 1.731000e-03 9.990000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 721 - CZ_BNZ_1 C_Lyso_92 1 1.288513e-03 2.988491e-06 ; 0.363826 1.388883e-01 2.096000e-03 7.600000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 722 - CZ_BNZ_1 O_Lyso_92 1 0.000000e+00 8.683968e-07 ; 0.312531 -8.683968e-07 7.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 723 - CZ_BNZ_1 N_Lyso_93 1 4.296462e-04 4.715414e-07 ; 0.321170 9.786832e-02 3.197000e-03 4.020000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 724 - CZ_BNZ_1 CA_Lyso_93 1 3.223821e-03 1.083098e-05 ; 0.387005 2.398910e-01 1.226580e-01 7.610000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 725 - CZ_BNZ_1 CB_Lyso_93 1 1.551340e-03 3.092133e-06 ; 0.354752 1.945788e-01 8.010400e-02 1.298000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 726 - CZ_BNZ_1 C_Lyso_93 1 3.776974e-03 1.125316e-05 ; 0.379334 3.169228e-01 9.110500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 727 - CZ_BNZ_1 O_Lyso_93 1 1.135072e-03 9.717986e-07 ; 0.308148 3.314443e-01 1.239250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 728 - CZ_BNZ_1 N_Lyso_94 1 9.330386e-04 1.745659e-06 ; 0.351029 1.246751e-01 1.551000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 729 - CZ_BNZ_1 CA_Lyso_94 1 3.978406e-03 2.074412e-05 ; 0.416419 1.907494e-01 6.289000e-03 2.000000e-06 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 730 - CZ_BNZ_1 CB_Lyso_94 1 3.426632e-03 2.484983e-05 ; 0.439956 1.181277e-01 3.054000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 731 - CZ_BNZ_1 CG2_Lyso_94 1 6.865724e-04 9.305145e-07 ; 0.332664 1.266454e-01 3.658000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 733 - CZ_BNZ_1 C_Lyso_94 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 734 - CZ_BNZ_1 CA_Lyso_95 1 9.468374e-03 6.607394e-05 ; 0.437145 3.392037e-01 1.460680e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 737 - CZ_BNZ_1 CB_Lyso_95 1 6.351684e-03 3.118764e-05 ; 0.412271 3.233965e-01 1.044980e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 738 - CZ_BNZ_1 CG_Lyso_95 1 5.919283e-03 3.286339e-05 ; 0.420798 2.665422e-01 3.133100e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 739 - CZ_BNZ_1 CD_Lyso_95 1 5.266827e-03 3.287168e-05 ; 0.429087 2.109678e-01 9.652000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 740 - CZ_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.718587e-06 ; 0.330824 -1.718587e-06 3.100000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 741 - CZ_BNZ_1 CZ_Lyso_95 1 1.419758e-03 5.098994e-06 ; 0.391332 9.882889e-02 8.970000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 742 - CZ_BNZ_1 NH1_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 743 - CZ_BNZ_1 NH2_Lyso_95 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 1.876000e-03 4.470000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 744 - CZ_BNZ_1 C_Lyso_95 1 5.535181e-03 2.332427e-05 ; 0.401895 3.283942e-01 1.161700e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 745 - CZ_BNZ_1 O_Lyso_95 1 1.422433e-03 1.455064e-06 ; 0.317425 3.476333e-01 1.746300e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 746 - CZ_BNZ_1 CA_Lyso_96 1 7.288959e-03 3.881755e-05 ; 0.417889 3.421708e-01 1.555450e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 748 - CZ_BNZ_1 CB_Lyso_96 1 2.001154e-03 2.943653e-06 ; 0.337236 3.401059e-01 1.488870e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 749 - CZ_BNZ_1 CG_Lyso_96 1 6.218810e-03 2.951519e-05 ; 0.409943 3.275737e-01 1.141680e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 750 - CZ_BNZ_1 CD_Lyso_96 1 3.718100e-03 1.053202e-05 ; 0.376153 3.281486e-01 1.155670e-01 7.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 751 - CZ_BNZ_1 NE_Lyso_96 1 1.224588e-03 2.041478e-06 ; 0.344344 1.836434e-01 5.410000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 752 - CZ_BNZ_1 CZ_Lyso_96 1 8.232153e-04 1.398037e-06 ; 0.345409 1.211848e-01 1.364600e-02 1.047000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 753 - CZ_BNZ_1 NH1_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 754 - CZ_BNZ_1 NH2_Lyso_96 1 4.593523e-04 4.453046e-07 ; 0.314595 1.184608e-01 1.703900e-02 1.385000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 755 - CZ_BNZ_1 C_Lyso_96 1 2.606411e-03 5.026545e-06 ; 0.352807 3.378752e-01 1.420140e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 756 - CZ_BNZ_1 O_Lyso_96 1 1.877242e-03 2.732620e-06 ; 0.336648 3.224046e-01 1.023250e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 757 - CZ_BNZ_1 N_Lyso_97 1 1.737725e-03 2.242999e-06 ; 0.329970 3.365680e-01 1.381350e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 758 - CZ_BNZ_1 CA_Lyso_97 1 2.562630e-03 4.846155e-06 ; 0.351656 3.387775e-01 1.447550e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 759 - CZ_BNZ_1 CB_Lyso_97 1 2.679270e-03 5.341292e-06 ; 0.354763 3.359901e-01 1.364540e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 760 - CZ_BNZ_1 C_Lyso_97 1 5.793095e-03 3.453352e-05 ; 0.425816 2.429520e-01 1.900700e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 761 - CZ_BNZ_1 N_Lyso_98 1 0.000000e+00 1.646209e-06 ; 0.329640 -1.646209e-06 4.800000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 763 - CZ_BNZ_1 CA_Lyso_98 1 6.907011e-03 3.411538e-05 ; 0.412677 3.495989e-01 1.820560e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 764 - CZ_BNZ_1 CB_Lyso_98 1 2.322971e-03 3.860974e-06 ; 0.344172 3.494062e-01 1.813140e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 765 - CZ_BNZ_1 C_Lyso_98 1 2.115243e-03 3.170779e-06 ; 0.338299 3.527723e-01 1.947170e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 766 - CZ_BNZ_1 O_Lyso_98 1 1.640214e-03 1.965606e-06 ; 0.325911 3.421720e-01 1.555490e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 767 - CZ_BNZ_1 N_Lyso_99 1 1.634216e-03 1.764484e-06 ; 0.320296 3.783912e-01 3.350670e-01 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 768 - CZ_BNZ_1 CA_Lyso_99 1 2.460719e-03 3.520638e-06 ; 0.335681 4.299746e-01 9.994610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 769 - CZ_BNZ_1 CB_Lyso_99 1 1.817547e-03 1.920815e-06 ; 0.319154 4.299577e-01 9.991050e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 770 - CZ_BNZ_1 C_Lyso_99 1 3.820421e-03 8.602992e-06 ; 0.362040 4.241436e-01 8.833100e-01 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 771 - CZ_BNZ_1 O_Lyso_99 1 1.454507e-03 1.263541e-06 ; 0.308896 4.185837e-01 7.851550e-01 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 772 - CZ_BNZ_1 N_Lyso_100 1 2.773094e-03 6.840450e-06 ; 0.367581 2.810506e-01 4.260600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 773 - CZ_BNZ_1 CA_Lyso_100 1 1.297665e-02 1.265678e-04 ; 0.462232 3.326150e-01 1.270370e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 774 - CZ_BNZ_1 CB_Lyso_100 1 5.812209e-03 2.512042e-05 ; 0.403597 3.361983e-01 1.370570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 775 - CZ_BNZ_1 CG1_Lyso_100 1 2.760485e-03 5.588153e-06 ; 0.355670 3.409121e-01 1.514520e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 776 - CZ_BNZ_1 CG2_Lyso_100 1 4.876527e-03 1.904987e-05 ; 0.396854 3.120824e-01 8.222500e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 777 - CZ_BNZ_1 CD_Lyso_100 1 1.740388e-03 2.298092e-06 ; 0.331223 3.295073e-01 1.189420e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 778 - CZ_BNZ_1 C_Lyso_100 1 0.000000e+00 2.632861e-06 ; 0.342796 -2.632861e-06 9.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 779 - CZ_BNZ_1 CA_Lyso_101 1 0.000000e+00 1.623274e-05 ; 0.398902 -1.623274e-05 1.200000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 782 - CZ_BNZ_1 N_Lyso_102 1 0.000000e+00 1.668315e-06 ; 0.330007 -1.668315e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 789 - CZ_BNZ_1 CA_Lyso_102 1 1.801981e-02 2.167108e-04 ; 0.478654 3.745932e-01 3.091610e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 790 - CZ_BNZ_1 CB_Lyso_102 1 5.513543e-03 1.806966e-05 ; 0.385407 4.205829e-01 8.191250e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 791 - CZ_BNZ_1 CG_Lyso_102 1 7.007188e-03 3.064591e-05 ; 0.404394 4.005485e-01 5.358060e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 792 - CZ_BNZ_1 SD_Lyso_102 1 2.819042e-03 4.855520e-06 ; 0.346223 4.091732e-01 6.432300e-01 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 6 793 - CZ_BNZ_1 CE_Lyso_102 1 3.458386e-03 8.174141e-06 ; 0.364974 3.658010e-01 2.566170e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 794 - CZ_BNZ_1 C_Lyso_102 1 4.926568e-03 3.070668e-05 ; 0.428991 1.976041e-01 7.272000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 795 - CZ_BNZ_1 N_Lyso_103 1 4.839462e-03 1.992416e-05 ; 0.400341 2.938693e-01 5.590100e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 797 - CZ_BNZ_1 CA_Lyso_103 1 1.579318e-02 1.706680e-04 ; 0.470198 3.653649e-01 2.542570e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 798 - CZ_BNZ_1 CB_Lyso_103 1 9.201722e-03 5.158831e-05 ; 0.421483 4.103240e-01 6.591060e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 799 - CZ_BNZ_1 CG1_Lyso_103 1 3.147170e-03 7.685508e-06 ; 0.366966 3.221868e-01 2.303990e-01 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 800 - CZ_BNZ_1 CG2_Lyso_103 1 3.275503e-03 6.665778e-06 ; 0.355983 4.023881e-01 5.571010e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 801 - CZ_BNZ_1 C_Lyso_103 1 1.225081e-03 2.945884e-06 ; 0.366023 1.273662e-01 1.642000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 802 - CZ_BNZ_1 O_Lyso_103 1 4.219041e-04 3.348604e-07 ; 0.304281 1.328935e-01 1.846000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 803 - CZ_BNZ_1 N_Lyso_104 1 6.415389e-04 1.111229e-06 ; 0.346548 9.259392e-02 7.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 804 - CZ_BNZ_1 CA_Lyso_104 1 1.008227e-03 1.838754e-06 ; 0.349538 1.382078e-01 2.066000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 805 - CZ_BNZ_1 CB_Lyso_104 1 7.518190e-04 1.707705e-06 ; 0.362563 8.274729e-02 6.380000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 806 - CZ_BNZ_1 CG_Lyso_104 1 5.730149e-04 9.876169e-07 ; 0.346261 8.311574e-02 6.430000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 807 - CZ_BNZ_1 CD1_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 808 - CZ_BNZ_1 CD2_Lyso_104 1 5.179190e-04 6.061206e-07 ; 0.324626 1.106381e-01 1.152000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 809 - CZ_BNZ_1 CE1_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 810 - CZ_BNZ_1 CE2_Lyso_104 1 5.333486e-04 6.351207e-07 ; 0.325567 1.119711e-01 1.185000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 811 - CZ_BNZ_1 CZ_Lyso_104 1 3.811281e-04 5.097265e-07 ; 0.331928 7.124341e-02 5.000000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 812 - CZ_BNZ_1 C_Lyso_104 1 1.265139e-03 3.501913e-06 ; 0.374709 1.142645e-01 1.244000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 813 - CZ_BNZ_1 O_Lyso_104 1 4.206121e-04 3.750928e-07 ; 0.310248 1.179139e-01 1.344000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 814 - CZ_BNZ_1 CA_Lyso_105 1 2.706315e-03 1.398453e-05 ; 0.415794 1.309329e-01 8.220000e-03 5.130000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 816 - CZ_BNZ_1 CB_Lyso_105 1 4.436665e-03 2.533165e-05 ; 0.422767 1.942628e-01 6.775000e-03 2.000000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 817 - CZ_BNZ_1 CG_Lyso_105 1 1.337921e-03 2.826587e-06 ; 0.358211 1.583210e-01 1.431300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 818 - CZ_BNZ_1 CD_Lyso_105 1 2.335740e-03 6.150502e-06 ; 0.371605 2.217575e-01 1.213100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 819 - CZ_BNZ_1 OE1_Lyso_105 1 8.027115e-04 2.206550e-06 ; 0.374276 7.300375e-02 5.190000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 820 - CZ_BNZ_1 NE2_Lyso_105 1 8.476875e-04 7.832737e-07 ; 0.312090 2.293496e-01 1.424800e-02 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 821 - CZ_BNZ_1 C_Lyso_105 1 1.277103e-03 2.876176e-06 ; 0.362047 1.417674e-01 9.958000e-03 4.940000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 822 - CZ_BNZ_1 O_Lyso_105 1 3.526948e-04 2.751594e-07 ; 0.303411 1.130196e-01 1.095200e-02 9.990000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 823 - CZ_BNZ_1 N_Lyso_106 1 1.582697e-03 3.366686e-06 ; 0.358620 1.860086e-01 5.688000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 824 - CZ_BNZ_1 CA_Lyso_106 1 8.613023e-04 1.258286e-06 ; 0.336851 1.473913e-01 1.746300e-02 7.690000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 825 - CZ_BNZ_1 CB_Lyso_106 1 1.553472e-03 2.545803e-06 ; 0.343363 2.369856e-01 1.675000e-02 3.000000e-06 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 826 - CZ_BNZ_1 CG_Lyso_106 1 1.507101e-03 2.383284e-06 ; 0.341328 2.382588e-01 1.720800e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 827 - CZ_BNZ_1 SD_Lyso_106 1 1.787279e-03 3.432538e-06 ; 0.352563 2.326533e-01 1.528100e-02 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 6 828 - CZ_BNZ_1 CE_Lyso_106 1 1.572182e-03 2.694660e-06 ; 0.345940 2.293198e-01 1.423900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 829 - CZ_BNZ_1 C_Lyso_106 1 6.468272e-04 8.179665e-07 ; 0.328845 1.278737e-01 7.614000e-03 5.070000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 830 - CZ_BNZ_1 O_Lyso_106 1 3.647083e-04 2.963356e-07 ; 0.305473 1.122141e-01 7.749000e-03 7.190000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 831 - CZ_BNZ_1 N_Lyso_107 1 4.495055e-04 3.756992e-07 ; 0.306915 1.344527e-01 1.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 832 - CZ_BNZ_1 CA_Lyso_107 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 3.329000e-03 1.362000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 833 - CZ_BNZ_1 C_Lyso_107 1 1.314174e-03 3.403060e-06 ; 0.370569 1.268750e-01 1.625000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 834 - CZ_BNZ_1 O_Lyso_107 1 0.000000e+00 8.397269e-07 ; 0.311658 -8.397269e-07 9.600000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 835 - CZ_BNZ_1 N_Lyso_108 1 7.382343e-04 1.134076e-06 ; 0.339684 1.201397e-01 3.187000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 836 - CZ_BNZ_1 CA_Lyso_108 1 1.570628e-03 3.940804e-06 ; 0.368625 1.564956e-01 6.885000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 837 - CZ_BNZ_1 CB_Lyso_108 1 1.110510e-03 1.966640e-06 ; 0.347830 1.567690e-01 6.925000e-03 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 838 - CZ_BNZ_1 CG_Lyso_108 1 1.280542e-03 2.098955e-06 ; 0.343375 1.953100e-01 6.927000e-03 6.100000e-05 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 839 - CZ_BNZ_1 CD_Lyso_108 1 7.082560e-04 8.262141e-07 ; 0.324452 1.517847e-01 6.231000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 840 - CZ_BNZ_1 OE1_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 841 - CZ_BNZ_1 OE2_Lyso_108 1 5.522787e-04 5.119928e-07 ; 0.312261 1.489336e-01 6.030000e-03 2.570000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 842 - CZ_BNZ_1 C_Lyso_108 1 7.877592e-04 1.653280e-06 ; 0.357815 9.383841e-02 8.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 843 - CZ_BNZ_1 O_Lyso_108 1 3.854117e-04 4.103068e-07 ; 0.319544 9.050674e-02 7.520000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 844 - CZ_BNZ_1 N_Lyso_109 1 4.607233e-04 7.419215e-07 ; 0.342363 7.152576e-02 5.030000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 845 - CZ_BNZ_1 CA_Lyso_109 1 1.209466e-03 3.451123e-06 ; 0.376612 1.059660e-01 5.457000e-03 5.780000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 846 - CZ_BNZ_1 CB_Lyso_109 1 0.000000e+00 2.018272e-06 ; 0.335286 -2.018272e-06 7.273000e-03 3.041000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 847 - CZ_BNZ_1 OG1_Lyso_109 1 0.000000e+00 1.141961e-07 ; 0.263919 -1.141961e-07 3.111000e-03 1.427000e-03 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 848 - CZ_BNZ_1 CG2_Lyso_109 1 0.000000e+00 1.727303e-06 ; 0.330964 -1.727303e-06 6.078000e-03 2.862000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 849 - CZ_BNZ_1 C_Lyso_109 1 1.221024e-03 2.182401e-06 ; 0.348365 1.707866e-01 4.120000e-03 9.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 850 - CZ_BNZ_1 O_Lyso_109 1 4.012095e-04 3.096546e-07 ; 0.302866 1.299586e-01 3.924000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 851 - CZ_BNZ_1 N_Lyso_110 1 8.429194e-04 1.056533e-06 ; 0.328359 1.681238e-01 3.894000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 852 - CZ_BNZ_1 CA_Lyso_110 1 7.385747e-04 6.750517e-07 ; 0.311523 2.020188e-01 7.985000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 853 - CZ_BNZ_1 C_Lyso_110 1 1.895947e-03 4.857531e-06 ; 0.369912 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 854 - CZ_BNZ_1 O_Lyso_110 1 6.240873e-04 5.673057e-07 ; 0.311240 1.716380e-01 4.195000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 855 - CZ_BNZ_1 CA_Lyso_111 1 1.671150e-02 1.839183e-04 ; 0.471630 3.796170e-01 3.438830e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 857 - CZ_BNZ_1 CB_Lyso_111 1 5.129960e-03 1.545151e-05 ; 0.380023 4.257916e-01 9.146970e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 858 - CZ_BNZ_1 CG1_Lyso_111 1 2.447017e-03 3.491233e-06 ; 0.335524 4.287806e-01 9.744950e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 859 - CZ_BNZ_1 CG2_Lyso_111 1 3.171941e-03 6.025271e-06 ; 0.351918 4.174587e-01 7.666620e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 860 - CZ_BNZ_1 C_Lyso_111 1 2.580041e-03 9.424928e-06 ; 0.392442 1.765693e-01 4.657000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 861 - CZ_BNZ_1 O_Lyso_111 1 7.425959e-04 8.318759e-07 ; 0.322268 1.657244e-01 3.701000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 862 - CZ_BNZ_1 N_Lyso_112 1 5.720884e-04 8.779990e-07 ; 0.339629 9.319063e-02 7.960000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 863 - CZ_BNZ_1 CA_Lyso_112 1 2.485304e-03 6.015039e-06 ; 0.366418 2.567206e-01 2.544500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 864 - CZ_BNZ_1 CB_Lyso_112 1 1.379991e-03 2.290422e-06 ; 0.344091 2.078629e-01 1.946200e-02 2.380000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 865 - CZ_BNZ_1 C_Lyso_112 1 2.357836e-03 5.990637e-06 ; 0.369397 2.320033e-01 1.507200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 866 - CZ_BNZ_1 O_Lyso_112 1 1.027967e-03 1.070047e-06 ; 0.318349 2.468857e-01 2.065900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 867 - CZ_BNZ_1 N_Lyso_113 1 8.874045e-04 1.301117e-06 ; 0.337054 1.513098e-01 2.727000e-03 8.000000e-06 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 868 - CZ_BNZ_1 CA_Lyso_113 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.173000e-03 1.624000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 869 - CZ_BNZ_1 C_Lyso_113 1 5.233312e-04 8.248750e-07 ; 0.341142 8.300517e-02 3.442000e-03 5.930000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 870 - CZ_BNZ_1 O_Lyso_113 1 0.000000e+00 1.926967e-07 ; 0.275681 -1.926967e-07 3.032000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 871 - CZ_BNZ_1 N_Lyso_114 1 8.709882e-04 1.959535e-06 ; 0.361985 9.678578e-02 8.590000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 872 - CZ_BNZ_1 CA_Lyso_114 1 3.180666e-03 1.549379e-05 ; 0.411724 1.632369e-01 3.511000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 873 - CZ_BNZ_1 CB_Lyso_114 1 2.007362e-03 5.290758e-06 ; 0.371662 1.904029e-01 6.243000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 874 - CZ_BNZ_1 CG_Lyso_114 1 1.804261e-03 4.983173e-06 ; 0.374571 1.633175e-01 3.517000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 875 - CZ_BNZ_1 CD1_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 876 - CZ_BNZ_1 CD2_Lyso_114 1 1.000562e-03 1.601960e-06 ; 0.342033 1.562343e-01 6.847000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 877 - CZ_BNZ_1 CE1_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 878 - CZ_BNZ_1 CE2_Lyso_114 1 1.150698e-03 1.922501e-06 ; 0.344470 1.721854e-01 9.600000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 879 - CZ_BNZ_1 CZ_Lyso_114 1 1.578315e-03 3.190291e-06 ; 0.355582 1.952077e-01 6.912000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 880 - CZ_BNZ_1 C_Lyso_114 1 2.029896e-03 7.838788e-06 ; 0.396092 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 881 - CZ_BNZ_1 O_Lyso_114 1 6.206020e-04 1.047407e-06 ; 0.345051 9.192870e-02 7.750000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 882 - CZ_BNZ_1 N_Lyso_115 1 2.279679e-03 6.760389e-06 ; 0.379038 1.921834e-01 6.483000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 883 - CZ_BNZ_1 CA_Lyso_115 1 2.186153e-03 4.340206e-06 ; 0.354518 2.752903e-01 3.771100e-02 1.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 884 - CZ_BNZ_1 CB_Lyso_115 1 1.494883e-03 3.126144e-06 ; 0.357602 1.787086e-01 3.959400e-02 8.980000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 885 - CZ_BNZ_1 OG1_Lyso_115 1 3.055435e-04 2.009035e-07 ; 0.294885 1.161713e-01 5.860000e-03 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 886 - CZ_BNZ_1 CG2_Lyso_115 1 9.679299e-04 1.327239e-06 ; 0.333312 1.764732e-01 3.818300e-02 9.080000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 887 - CZ_BNZ_1 C_Lyso_115 1 2.364274e-03 5.217344e-06 ; 0.360821 2.678467e-01 3.220900e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 888 - CZ_BNZ_1 O_Lyso_115 1 8.537425e-04 6.751569e-07 ; 0.304098 2.698914e-01 3.363500e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 889 - CZ_BNZ_1 N_Lyso_116 1 8.870123e-04 1.159752e-06 ; 0.330678 1.696033e-01 4.018000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 890 - CZ_BNZ_1 CA_Lyso_116 1 1.009955e-03 1.304357e-06 ; 0.330001 1.955004e-01 6.955000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 891 - CZ_BNZ_1 CB_Lyso_116 1 1.153841e-03 1.694049e-06 ; 0.337129 1.964743e-01 7.100000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 892 - CZ_BNZ_1 CG_Lyso_116 1 1.003309e-03 1.307931e-06 ; 0.330515 1.924085e-01 6.514000e-03 2.700000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 893 - CZ_BNZ_1 OD1_Lyso_116 1 2.486547e-04 1.673219e-07 ; 0.296023 9.238058e-02 4.701000e-03 6.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 894 - CZ_BNZ_1 ND2_Lyso_116 1 2.915349e-04 2.172155e-07 ; 0.301093 9.782056e-02 5.315000e-03 6.690000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 895 - CZ_BNZ_1 C_Lyso_116 1 1.957935e-03 6.286978e-06 ; 0.384097 1.524385e-01 2.793000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 896 - CZ_BNZ_1 O_Lyso_116 1 6.260516e-04 7.681073e-07 ; 0.327191 1.275670e-01 1.649000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 897 - CZ_BNZ_1 N_Lyso_117 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 898 - CZ_BNZ_1 CA_Lyso_117 1 3.144673e-03 1.764766e-05 ; 0.421553 1.400889e-01 2.150000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 899 - CZ_BNZ_1 CB_Lyso_117 1 1.425593e-03 3.008709e-06 ; 0.358149 1.688693e-01 3.956000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 900 - CZ_BNZ_1 OG_Lyso_117 1 5.081700e-04 5.753451e-07 ; 0.322839 1.122095e-01 1.191000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 901 - CZ_BNZ_1 C_Lyso_117 1 9.183089e-04 1.632472e-06 ; 0.348051 1.291433e-01 1.705000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 902 - CZ_BNZ_1 O_Lyso_117 1 4.429797e-04 4.603081e-07 ; 0.318257 1.065759e-01 1.057000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 903 - CZ_BNZ_1 N_Lyso_118 1 8.779534e-04 1.566639e-06 ; 0.348270 1.230026e-01 1.497000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 904 - CZ_BNZ_1 CA_Lyso_118 1 9.478087e-03 6.630284e-05 ; 0.437323 3.387266e-01 1.445990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 905 - CZ_BNZ_1 CB_Lyso_118 1 1.625702e-03 2.280981e-06 ; 0.334590 2.896679e-01 5.114000e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 906 - CZ_BNZ_1 CG_Lyso_118 1 1.062555e-02 6.716072e-05 ; 0.429992 4.202692e-01 8.137000e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 907 - CZ_BNZ_1 CD1_Lyso_118 1 2.013503e-03 3.104355e-06 ; 0.339889 3.264923e-01 1.115820e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 908 - CZ_BNZ_1 CD2_Lyso_118 1 2.173310e-03 2.758129e-06 ; 0.329040 4.281234e-01 9.610200e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 909 - CZ_BNZ_1 C_Lyso_118 1 2.246483e-03 4.864142e-06 ; 0.359681 2.593820e-01 2.692100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 910 - CZ_BNZ_1 O_Lyso_118 1 1.376538e-03 2.242325e-06 ; 0.343019 2.112603e-01 9.712000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 911 - CZ_BNZ_1 N_Lyso_119 1 1.374939e-03 1.827169e-06 ; 0.331576 2.586594e-01 2.651200e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 912 - CZ_BNZ_1 CA_Lyso_119 1 2.043543e-03 4.071046e-06 ; 0.354721 2.564492e-01 3.639700e-02 1.590000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 913 - CZ_BNZ_1 CB_Lyso_119 1 1.835518e-03 3.624348e-06 ; 0.354197 2.323953e-01 3.437800e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 914 - CZ_BNZ_1 CG_Lyso_119 1 1.690445e-03 3.190078e-06 ; 0.351533 2.239447e-01 3.069700e-02 2.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 915 - CZ_BNZ_1 CD_Lyso_119 1 1.246148e-03 2.301346e-06 ; 0.350269 1.686930e-01 2.842200e-02 7.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 916 - CZ_BNZ_1 NE_Lyso_119 1 9.492947e-04 1.132963e-06 ; 0.325689 1.988504e-01 1.716000e-02 2.540000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 917 - CZ_BNZ_1 CZ_Lyso_119 1 6.458243e-04 8.025306e-07 ; 0.327887 1.299293e-01 2.000000e-02 1.275000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 918 - CZ_BNZ_1 NH1_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 919 - CZ_BNZ_1 NH2_Lyso_119 1 4.235162e-04 3.939218e-07 ; 0.312433 1.138335e-01 2.156000e-02 1.933000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 920 - CZ_BNZ_1 C_Lyso_119 1 1.677206e-03 4.156005e-06 ; 0.367859 1.692141e-01 3.985000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 921 - CZ_BNZ_1 O_Lyso_119 1 7.797035e-04 9.966897e-07 ; 0.329437 1.524892e-01 2.796000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 922 - CZ_BNZ_1 N_Lyso_120 1 5.215623e-04 8.196680e-07 ; 0.340975 8.296871e-02 6.410000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 923 - CZ_BNZ_1 CA_Lyso_120 1 7.855992e-04 1.608907e-06 ; 0.356359 9.589834e-02 8.430000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 924 - CZ_BNZ_1 CB_Lyso_120 1 1.458960e-03 6.271891e-06 ; 0.403236 8.484537e-02 6.670000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 925 - CZ_BNZ_1 CG_Lyso_120 1 6.263049e-04 8.243771e-07 ; 0.331047 1.189558e-01 1.374000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 926 - CZ_BNZ_1 SD_Lyso_120 1 1.047128e-03 2.350286e-06 ; 0.361843 1.166324e-01 1.308000e-03 0.000000e+00 0.000487 0.000111 2.660570e-06 0.497488 False md_ensemble 6 927 - CZ_BNZ_1 CE_Lyso_120 1 5.770586e-04 7.135561e-07 ; 0.327618 1.166680e-01 2.961000e-03 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 928 - CZ_BNZ_1 C_Lyso_120 1 0.000000e+00 2.741328e-06 ; 0.343951 -2.741328e-06 6.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 929 - CZ_BNZ_1 O_Lyso_120 1 0.000000e+00 1.077402e-06 ; 0.318199 -1.077402e-06 7.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 930 - CZ_BNZ_1 N_Lyso_121 1 0.000000e+00 2.287059e-06 ; 0.338797 -2.287059e-06 1.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 931 - CZ_BNZ_1 CA_Lyso_121 1 7.066848e-03 8.406841e-05 ; 0.477787 1.485110e-01 2.570000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 932 - CZ_BNZ_1 CB_Lyso_121 1 9.424836e-03 5.859321e-05 ; 0.428807 3.790010e-01 3.394240e-01 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 933 - CZ_BNZ_1 CG_Lyso_121 1 1.192629e-02 8.622252e-05 ; 0.439730 4.124109e-01 6.889010e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 934 - CZ_BNZ_1 CD1_Lyso_121 1 2.230381e-03 2.912034e-06 ; 0.330600 4.270725e-01 9.398600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 935 - CZ_BNZ_1 CD2_Lyso_121 1 2.872292e-03 5.998905e-06 ; 0.357526 3.438153e-01 1.610600e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 936 - CZ_BNZ_1 C_Lyso_121 1 0.000000e+00 3.132520e-06 ; 0.347796 -3.132520e-06 1.700000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 937 - CZ_BNZ_1 O_Lyso_121 1 0.000000e+00 1.091394e-06 ; 0.318541 -1.091394e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 938 - CZ_BNZ_1 N_Lyso_122 1 0.000000e+00 1.990446e-06 ; 0.334898 -1.990446e-06 6.000000e-06 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 939 - CZ_BNZ_1 CA_Lyso_122 1 3.514261e-03 2.607238e-05 ; 0.441629 1.184207e-01 6.355000e-03 5.170000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 940 - CZ_BNZ_1 CB_Lyso_122 1 1.987267e-03 4.816970e-06 ; 0.366510 2.049644e-01 1.184300e-02 1.540000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 941 - CZ_BNZ_1 CG_Lyso_122 1 1.115889e-03 2.110660e-06 ; 0.351668 1.474905e-01 1.140100e-02 5.010000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 942 - CZ_BNZ_1 CD_Lyso_122 1 8.985728e-04 1.305378e-06 ; 0.336535 1.546359e-01 1.323800e-02 5.000000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 943 - CZ_BNZ_1 OE1_Lyso_122 1 7.776046e-04 6.461323e-07 ; 0.306615 2.339571e-01 1.570900e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 944 - CZ_BNZ_1 NE2_Lyso_122 1 4.608576e-04 3.655139e-07 ; 0.304245 1.452679e-01 1.092000e-02 5.030000e-04 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 945 - CZ_BNZ_1 C_Lyso_122 1 7.699191e-04 1.664894e-06 ; 0.359603 8.901095e-02 4.944000e-03 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 946 - CZ_BNZ_1 O_Lyso_122 1 2.437818e-04 1.783270e-07 ; 0.300171 8.331545e-02 4.382000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 947 - CZ_BNZ_1 N_Lyso_123 1 6.635880e-04 1.113758e-06 ; 0.344732 9.884306e-02 3.694000e-03 4.550000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 948 - CZ_BNZ_1 CA_Lyso_123 1 7.269854e-04 1.286810e-06 ; 0.347802 1.026779e-01 1.025000e-02 1.164000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 949 - CZ_BNZ_1 CB_Lyso_123 1 1.106585e-03 2.497307e-06 ; 0.362172 1.225851e-01 1.005600e-02 7.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 950 - CZ_BNZ_1 CG_Lyso_123 1 5.815696e-04 8.042972e-07 ; 0.333787 1.051301e-01 1.185400e-02 1.278000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 951 - CZ_BNZ_1 CD_Lyso_123 1 6.485957e-04 8.332072e-07 ; 0.329708 1.262220e-01 1.087600e-02 7.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 952 - CZ_BNZ_1 OE1_Lyso_123 1 3.289049e-04 2.785982e-07 ; 0.307599 9.707388e-02 5.865000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 953 - CZ_BNZ_1 NE2_Lyso_123 1 3.305121e-04 2.469261e-07 ; 0.301229 1.105981e-01 1.062300e-02 1.020000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 954 - CZ_BNZ_1 C_Lyso_123 1 7.733175e-04 1.378781e-06 ; 0.348222 1.084328e-01 4.566000e-03 4.590000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 955 - CZ_BNZ_1 O_Lyso_123 1 4.563031e-04 3.626462e-07 ; 0.304349 1.435369e-01 5.232000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 956 - CZ_BNZ_1 N_Lyso_124 1 1.609692e-03 5.898996e-06 ; 0.392650 1.098115e-01 1.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 957 - CZ_BNZ_1 CA_Lyso_124 1 3.971203e-03 3.059528e-05 ; 0.444415 1.288634e-01 3.834000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 958 - CZ_BNZ_1 CB_Lyso_124 1 6.620802e-04 1.281027e-06 ; 0.353000 8.554666e-02 4.637000e-03 7.570000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 959 - CZ_BNZ_1 CG_Lyso_124 1 8.455751e-04 1.963852e-06 ; 0.363909 9.101976e-02 4.760000e-03 6.920000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 960 - CZ_BNZ_1 CD_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.304000e-03 1.489000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 961 - CZ_BNZ_1 CE_Lyso_124 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.043000e-03 1.559000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 962 - CZ_BNZ_1 NZ_Lyso_124 1 0.000000e+00 3.013427e-07 ; 0.286146 -3.013427e-07 4.362000e-03 1.963000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 963 - CZ_BNZ_1 C_Lyso_124 1 1.285793e-03 3.510067e-06 ; 0.373844 1.177516e-01 1.527000e-03 1.260000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 964 - CZ_BNZ_1 O_Lyso_124 1 3.706086e-04 3.335187e-07 ; 0.310719 1.029558e-01 1.807000e-03 2.040000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 965 - CZ_BNZ_1 CA_Lyso_125 1 1.717551e-03 6.277058e-06 ; 0.392471 1.174906e-01 1.332000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 967 - CZ_BNZ_1 CB_Lyso_125 1 1.945214e-03 7.372759e-06 ; 0.394861 1.283054e-01 1.675000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 968 - CZ_BNZ_1 CG_Lyso_125 1 1.195740e-03 2.067985e-06 ; 0.346459 1.728488e-01 4.304000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 969 - CZ_BNZ_1 CD_Lyso_125 1 8.730106e-04 1.361550e-06 ; 0.340541 1.399412e-01 5.430000e-03 2.800000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 970 - CZ_BNZ_1 NE_Lyso_125 1 3.892163e-04 4.134778e-07 ; 0.319431 9.159462e-02 4.317000e-03 6.200000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 971 - CZ_BNZ_1 CZ_Lyso_125 1 3.597880e-04 4.475118e-07 ; 0.327939 7.231508e-02 5.785000e-03 1.250000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 972 - CZ_BNZ_1 NH1_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 973 - CZ_BNZ_1 NH2_Lyso_125 1 0.000000e+00 6.401202e-07 ; 0.304688 -6.401202e-07 6.575000e-03 2.237000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 974 - CZ_BNZ_1 C_Lyso_125 1 0.000000e+00 2.895677e-06 ; 0.345525 -2.895677e-06 3.900000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 975 - CZ_BNZ_1 N_Lyso_126 1 0.000000e+00 1.799628e-06 ; 0.332097 -1.799628e-06 1.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 977 - CZ_BNZ_1 CB_Lyso_126 1 1.015538e-03 3.271322e-06 ; 0.384301 7.881496e-02 5.870000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 979 - CZ_BNZ_1 CG_Lyso_126 1 1.552213e-03 6.824840e-06 ; 0.404753 8.825721e-02 7.170000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 980 - CZ_BNZ_1 CD1_Lyso_126 1 0.000000e+00 6.243741e-07 ; 0.304056 -6.243741e-07 1.864000e-03 5.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 981 - CZ_BNZ_1 CD2_Lyso_126 1 0.000000e+00 2.683703e-06 ; 0.343343 -2.683703e-06 8.200000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 982 - CZ_BNZ_1 NE1_Lyso_126 1 0.000000e+00 3.527041e-07 ; 0.289924 -3.527041e-07 1.759000e-03 6.300000e-04 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 6 983 - CZ_BNZ_1 CE2_Lyso_126 1 0.000000e+00 5.737191e-07 ; 0.301920 -5.737191e-07 1.144000e-03 4.920000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 984 - CZ_BNZ_1 CE3_Lyso_126 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 985 - CZ_BNZ_1 CZ2_Lyso_126 1 5.208995e-04 9.104380e-07 ; 0.347069 7.450708e-02 1.212000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 986 - CZ_BNZ_1 CZ3_Lyso_126 1 1.486725e-03 5.238207e-06 ; 0.390084 1.054918e-01 1.033000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 987 - CZ_BNZ_1 CH2_Lyso_126 1 9.764028e-04 2.857511e-06 ; 0.378204 8.340845e-02 6.470000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 988 - CZ_BNZ_1 C_Lyso_126 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 989 - CZ_BNZ_1 O_Lyso_126 1 0.000000e+00 9.126286e-07 ; 0.313828 -9.126286e-07 4.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 990 - CZ_BNZ_1 CA_Lyso_127 1 2.758280e-03 1.001457e-05 ; 0.392042 1.899259e-01 1.398000e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 992 - CZ_BNZ_1 CB_Lyso_127 1 9.155511e-04 1.681903e-06 ; 0.349961 1.245961e-01 1.363200e-02 9.730000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 993 - CZ_BNZ_1 CG_Lyso_127 1 7.255215e-04 1.053848e-06 ; 0.336528 1.248712e-01 9.935000e-03 7.050000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 994 - CZ_BNZ_1 OD1_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 995 - CZ_BNZ_1 OD2_Lyso_127 1 4.676073e-04 4.457655e-07 ; 0.313717 1.226298e-01 7.445000e-03 5.540000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 996 - CZ_BNZ_1 C_Lyso_127 1 1.648309e-03 3.160654e-06 ; 0.352471 2.149020e-01 1.049100e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 997 - CZ_BNZ_1 O_Lyso_127 1 1.050983e-03 1.275743e-06 ; 0.326609 2.164553e-01 1.084200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 998 - CZ_BNZ_1 N_Lyso_128 1 9.453072e-04 1.237070e-06 ; 0.330727 1.805891e-01 5.071000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 999 - CZ_BNZ_1 CA_Lyso_128 1 1.271551e-03 2.140816e-06 ; 0.344911 1.888114e-01 6.036000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1000 - CZ_BNZ_1 CB_Lyso_128 1 1.151707e-03 2.136464e-06 ; 0.350530 1.552131e-01 6.084000e-03 2.270000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1001 - CZ_BNZ_1 CG_Lyso_128 1 7.446171e-04 1.129200e-06 ; 0.338953 1.227539e-01 6.737000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1002 - CZ_BNZ_1 CD_Lyso_128 1 5.973814e-04 8.812033e-07 ; 0.337394 1.012435e-01 5.356000e-03 6.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1003 - CZ_BNZ_1 OE1_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1004 - CZ_BNZ_1 OE2_Lyso_128 1 3.144398e-04 3.221572e-07 ; 0.317508 7.672680e-02 3.806000e-03 7.490000e-04 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1005 - CZ_BNZ_1 C_Lyso_128 1 2.168732e-03 9.569376e-06 ; 0.404992 1.228763e-01 1.493000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1006 - CZ_BNZ_1 CA_Lyso_129 1 2.676208e-03 1.784621e-05 ; 0.433848 1.003307e-01 9.260000e-04 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1009 - CZ_BNZ_1 CB_Lyso_129 1 1.042927e-03 2.395007e-06 ; 0.363225 1.135381e-01 1.225000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1010 - CZ_BNZ_1 CA_Lyso_130 1 3.804526e-03 1.893504e-05 ; 0.413201 1.911062e-01 1.433400e-02 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1014 - CZ_BNZ_1 CB_Lyso_130 1 1.203417e-03 1.866800e-06 ; 0.340236 1.939433e-01 1.522200e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1015 - CZ_BNZ_1 C_Lyso_130 1 1.279486e-03 2.259242e-06 ; 0.347660 1.811541e-01 1.160900e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1016 - CZ_BNZ_1 O_Lyso_130 1 7.897131e-04 9.439763e-07 ; 0.325773 1.651649e-01 8.207000e-03 2.480000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1017 - CZ_BNZ_1 N_Lyso_131 1 1.330110e-03 2.053561e-06 ; 0.339967 2.153809e-01 1.059800e-02 7.500000e-05 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1018 - CZ_BNZ_1 CA_Lyso_131 1 1.515325e-03 3.732289e-06 ; 0.367489 1.538071e-01 2.060400e-02 7.920000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1019 - CZ_BNZ_1 CB_Lyso_131 1 1.534422e-03 4.353872e-06 ; 0.376260 1.351929e-01 2.570900e-02 1.466000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1020 - CZ_BNZ_1 CG1_Lyso_131 1 7.342407e-04 1.224717e-06 ; 0.344376 1.100477e-01 1.708800e-02 1.660000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1021 - CZ_BNZ_1 CG2_Lyso_131 1 8.444888e-04 1.277284e-06 ; 0.338804 1.395855e-01 1.930500e-02 1.003000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1022 - CZ_BNZ_1 C_Lyso_131 1 1.949373e-03 5.442304e-06 ; 0.375245 1.745610e-01 4.463000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1023 - CZ_BNZ_1 O_Lyso_131 1 6.927498e-04 7.017366e-07 ; 0.316908 1.709695e-01 4.136000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1024 - CZ_BNZ_1 N_Lyso_132 1 5.655159e-04 9.270896e-07 ; 0.343384 8.623984e-02 6.870000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1025 - CZ_BNZ_1 CA_Lyso_132 1 1.013230e-03 1.782538e-06 ; 0.347447 1.439849e-01 2.335000e-03 6.200000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1026 - CZ_BNZ_1 CB_Lyso_132 1 1.350018e-03 3.212938e-06 ; 0.365393 1.418133e-01 2.230000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1027 - CZ_BNZ_1 CG_Lyso_132 1 1.040283e-03 1.782757e-06 ; 0.345932 1.517576e-01 2.753000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1028 - CZ_BNZ_1 OD1_Lyso_132 1 4.005561e-04 2.736470e-07 ; 0.296771 1.465804e-01 2.467000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1029 - CZ_BNZ_1 ND2_Lyso_132 1 4.463309e-04 3.437383e-07 ; 0.302758 1.448859e-01 2.380000e-03 0.000000e+00 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1030 - CZ_BNZ_1 C_Lyso_132 1 1.261377e-03 3.859804e-06 ; 0.381025 1.030540e-01 9.810000e-04 4.100000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1031 - CZ_BNZ_1 O_Lyso_132 1 0.000000e+00 1.032663e-06 ; 0.317076 -1.032663e-06 1.066000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1032 - CZ_BNZ_1 N_Lyso_133 1 0.000000e+00 1.543997e-06 ; 0.327884 -1.543997e-06 8.900000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1033 - CZ_BNZ_1 CB_Lyso_133 1 2.206144e-03 9.920288e-06 ; 0.406270 1.226545e-01 1.486000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1035 - CZ_BNZ_1 CG_Lyso_133 1 6.817924e-03 3.933904e-05 ; 0.423508 2.954069e-01 5.775200e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1036 - CZ_BNZ_1 CD1_Lyso_133 1 2.608268e-03 5.173164e-06 ; 0.354460 3.287670e-01 1.170910e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1037 - CZ_BNZ_1 CD2_Lyso_133 1 2.260988e-03 4.516189e-06 ; 0.354878 2.829856e-01 4.438900e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1038 - CZ_BNZ_1 C_Lyso_133 1 0.000000e+00 2.926543e-06 ; 0.345830 -2.926543e-06 3.500000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1039 - CZ_BNZ_1 O_Lyso_133 1 0.000000e+00 9.968618e-07 ; 0.316145 -9.968618e-07 1.700000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1040 - CZ_BNZ_1 N_Lyso_134 1 0.000000e+00 1.828077e-06 ; 0.332532 -1.828077e-06 1.600000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1041 - CZ_BNZ_1 CA_Lyso_134 1 4.910015e-03 3.242527e-05 ; 0.433145 1.858755e-01 1.277900e-02 2.490000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1042 - CZ_BNZ_1 CB_Lyso_134 1 1.099600e-03 1.512023e-06 ; 0.333468 1.999176e-01 1.727600e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1043 - CZ_BNZ_1 C_Lyso_134 1 1.371831e-03 2.550746e-06 ; 0.350667 1.844479e-01 5.503000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1044 - CZ_BNZ_1 O_Lyso_134 1 5.989490e-04 4.973183e-07 ; 0.306578 1.803371e-01 5.044000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1045 - CZ_BNZ_1 N_Lyso_135 1 1.303957e-03 2.496678e-06 ; 0.352384 1.702566e-01 4.074000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1046 - CZ_BNZ_1 CA_Lyso_135 1 6.244965e-04 9.686432e-07 ; 0.340230 1.006552e-01 1.148200e-02 1.361000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1047 - CZ_BNZ_1 CB_Lyso_135 1 7.428030e-04 1.260988e-06 ; 0.345387 1.093897e-01 1.012100e-02 9.970000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1048 - CZ_BNZ_1 CG_Lyso_135 1 6.981466e-04 1.070351e-06 ; 0.339571 1.138432e-01 1.108900e-02 9.940000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1049 - CZ_BNZ_1 CD_Lyso_135 1 7.310331e-04 1.452908e-06 ; 0.354582 9.195511e-02 1.077000e-02 1.535000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1050 - CZ_BNZ_1 CE_Lyso_135 1 3.205009e-04 3.507533e-07 ; 0.321018 7.321443e-02 9.335000e-03 1.979000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1051 - CZ_BNZ_1 NZ_Lyso_135 1 2.505047e-04 2.189896e-07 ; 0.309220 7.163880e-02 6.752000e-03 1.480000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1052 - CZ_BNZ_1 C_Lyso_135 1 6.198656e-04 6.989984e-07 ; 0.322624 1.374228e-01 6.490000e-03 3.530000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1053 - CZ_BNZ_1 O_Lyso_135 1 3.148593e-04 2.608005e-07 ; 0.306454 9.503086e-02 6.313000e-03 8.430000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1054 - CZ_BNZ_1 N_Lyso_136 1 5.460152e-04 5.425388e-07 ; 0.315891 1.373785e-01 4.592000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1055 - CZ_BNZ_1 CA_Lyso_136 1 8.263199e-04 1.457790e-06 ; 0.347609 1.170959e-01 6.454000e-03 5.400000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1056 - CZ_BNZ_1 CB_Lyso_136 1 6.602961e-04 1.514983e-06 ; 0.363171 7.194649e-02 2.296000e-03 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1057 - CZ_BNZ_1 OG_Lyso_136 1 0.000000e+00 1.420938e-06 ; 0.325623 -1.420938e-06 2.700000e-05 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1058 - CZ_BNZ_1 C_Lyso_136 1 7.831576e-04 8.278763e-07 ; 0.319168 1.852136e-01 5.593000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1059 - CZ_BNZ_1 O_Lyso_136 1 6.196767e-04 5.364015e-07 ; 0.308712 1.789701e-01 4.900000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1060 - CZ_BNZ_1 N_Lyso_137 1 6.755303e-04 6.269939e-07 ; 0.312322 1.819560e-01 5.220000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1061 - CZ_BNZ_1 CA_Lyso_137 1 1.795726e-03 3.407660e-06 ; 0.351860 2.365724e-01 1.660400e-02 6.100000e-05 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1062 - CZ_BNZ_1 CB_Lyso_137 1 1.180022e-03 2.428672e-06 ; 0.356653 1.433347e-01 1.612900e-02 7.740000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1063 - CZ_BNZ_1 CG_Lyso_137 1 9.446577e-04 1.787380e-06 ; 0.351688 1.248165e-01 1.744000e-02 1.239000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1064 - CZ_BNZ_1 CD_Lyso_137 1 6.284232e-04 1.071514e-06 ; 0.345640 9.213970e-02 1.625000e-02 2.307000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1065 - CZ_BNZ_1 NE_Lyso_137 1 4.688804e-04 5.374617e-07 ; 0.323505 1.022626e-01 1.167900e-02 1.338000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1066 - CZ_BNZ_1 CZ_Lyso_137 1 4.820196e-04 6.114287e-07 ; 0.329013 9.499999e-02 1.365800e-02 1.825000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1067 - CZ_BNZ_1 NH1_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1068 - CZ_BNZ_1 NH2_Lyso_137 1 3.039347e-04 2.756133e-07 ; 0.311114 8.379159e-02 1.456000e-02 2.467000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1069 - CZ_BNZ_1 C_Lyso_137 1 1.835946e-03 3.857959e-06 ; 0.357890 2.184249e-01 1.130400e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1070 - CZ_BNZ_1 O_Lyso_137 1 9.653734e-04 1.181003e-06 ; 0.327034 1.972785e-01 7.222000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1071 - CZ_BNZ_1 N_Lyso_138 1 9.683128e-04 1.087486e-06 ; 0.322405 2.155499e-01 1.063600e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1072 - CZ_BNZ_1 CA_Lyso_138 1 1.168959e-03 1.445417e-06 ; 0.327616 2.363444e-01 1.652400e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1073 - CZ_BNZ_1 CB_Lyso_138 1 1.770601e-03 3.314606e-06 ; 0.351063 2.364557e-01 1.656300e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1074 - CZ_BNZ_1 CG_Lyso_138 1 3.182139e-03 1.108630e-05 ; 0.389354 2.283452e-01 1.394800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1075 - CZ_BNZ_1 CD1_Lyso_138 1 1.560489e-03 2.607391e-06 ; 0.344475 2.334830e-01 1.555200e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1076 - CZ_BNZ_1 CD2_Lyso_138 1 0.000000e+00 2.690747e-06 ; 0.343418 -2.690747e-06 8.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1077 - CZ_BNZ_1 NE1_Lyso_138 1 3.136710e-03 1.460219e-05 ; 0.408624 1.684499e-01 3.921000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 6 1078 - CZ_BNZ_1 CE2_Lyso_138 1 0.000000e+00 3.072248e-06 ; 0.347233 -3.072248e-06 2.100000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1079 - CZ_BNZ_1 CE3_Lyso_138 1 0.000000e+00 2.861270e-06 ; 0.345181 -2.861270e-06 4.400000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1080 - CZ_BNZ_1 CH2_Lyso_138 1 1.169127e-03 2.957613e-06 ; 0.369131 1.155372e-01 1.278000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1083 - CZ_BNZ_1 C_Lyso_138 1 3.459093e-03 1.524730e-05 ; 0.404922 1.961876e-01 7.057000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1084 - CZ_BNZ_1 O_Lyso_138 1 1.512568e-03 3.645375e-06 ; 0.366160 1.569017e-01 3.070000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1085 - CZ_BNZ_1 CG_Lyso_139 1 1.398080e-03 6.488522e-06 ; 0.408416 7.531093e-02 5.450000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1089 - CZ_BNZ_1 CD1_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1090 - CZ_BNZ_1 CD2_Lyso_139 1 1.340831e-03 2.787345e-06 ; 0.357248 1.612491e-01 4.721000e-03 1.550000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1091 - CZ_BNZ_1 CE1_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1092 - CZ_BNZ_1 CE2_Lyso_139 1 1.112034e-03 1.599457e-06 ; 0.335977 1.932876e-01 1.501200e-02 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1093 - CZ_BNZ_1 CZ_Lyso_139 1 1.740416e-03 3.741313e-06 ; 0.359249 2.024053e-01 1.588000e-02 2.180000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1094 - CZ_BNZ_1 OH_Lyso_139 1 4.501161e-04 3.028159e-07 ; 0.296012 1.672671e-01 1.730000e-02 5.000000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1095 - CZ_BNZ_1 C_Lyso_139 1 9.476299e-04 3.015987e-06 ; 0.383529 7.443685e-02 5.350000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1096 - CZ_BNZ_1 O_Lyso_139 1 4.068474e-04 4.620720e-07 ; 0.323008 8.955575e-02 7.370000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1097 - CZ_BNZ_1 N_Lyso_140 1 7.782355e-04 2.114126e-06 ; 0.373540 7.161951e-02 5.040000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1098 - CZ_BNZ_1 CA_Lyso_140 1 1.176599e-03 3.172231e-06 ; 0.373069 1.091019e-01 7.083000e-03 7.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1099 - CZ_BNZ_1 CB_Lyso_140 1 6.684503e-04 9.934658e-07 ; 0.337816 1.124412e-01 9.270000e-03 8.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1100 - CZ_BNZ_1 CG_Lyso_140 1 5.880539e-04 7.814575e-07 ; 0.331575 1.106290e-01 8.035000e-03 7.710000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1101 - CZ_BNZ_1 OD1_Lyso_140 1 2.563599e-04 1.944237e-07 ; 0.301983 8.450666e-02 4.494000e-03 7.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1102 - CZ_BNZ_1 ND2_Lyso_140 1 2.068982e-04 1.501967e-07 ; 0.299790 7.125135e-02 7.552000e-03 1.669000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1103 - CZ_BNZ_1 C_Lyso_140 1 8.386042e-04 1.306823e-06 ; 0.340494 1.345357e-01 4.289000e-03 2.480000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1104 - CZ_BNZ_1 O_Lyso_140 1 2.843212e-04 2.176104e-07 ; 0.302444 9.287069e-02 4.328000e-03 6.050000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1105 - CZ_BNZ_1 N_Lyso_141 1 8.505184e-04 1.190598e-06 ; 0.334462 1.518946e-01 2.761000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1106 - CZ_BNZ_1 CA_Lyso_141 1 9.124146e-04 1.685945e-06 ; 0.350301 1.234472e-01 1.699600e-02 1.243000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1107 - CZ_BNZ_1 CB_Lyso_141 1 9.587525e-04 1.514552e-06 ; 0.341269 1.517291e-01 1.867100e-02 7.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1108 - CZ_BNZ_1 CG_Lyso_141 1 1.268781e-03 2.324078e-06 ; 0.349793 1.731659e-01 1.960300e-02 5.000000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1109 - CZ_BNZ_1 CD_Lyso_141 1 8.955557e-04 1.232140e-06 ; 0.333499 1.627291e-01 1.511700e-02 4.810000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1110 - CZ_BNZ_1 OE1_Lyso_141 1 4.996688e-04 3.339369e-07 ; 0.295686 1.869133e-01 1.180400e-02 2.250000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1111 - CZ_BNZ_1 NE2_Lyso_141 1 3.198258e-04 2.468817e-07 ; 0.302874 1.035806e-01 1.153400e-02 1.285000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1112 - CZ_BNZ_1 C_Lyso_141 1 1.605650e-03 5.290468e-06 ; 0.385751 1.218282e-01 6.659000e-03 5.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1113 - CZ_BNZ_1 O_Lyso_141 1 0.000000e+00 4.640633e-07 ; 0.296630 -4.640633e-07 3.467000e-03 1.005000e-03 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1114 - CZ_BNZ_1 N_Lyso_142 1 1.838241e-03 6.044591e-06 ; 0.385621 1.397584e-01 2.135000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1115 - CZ_BNZ_1 CA_Lyso_142 1 2.571421e-03 1.707447e-05 ; 0.433540 9.681424e-02 5.094000e-03 6.550000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1116 - CZ_BNZ_1 CB_Lyso_142 1 3.587631e-03 2.260476e-05 ; 0.429766 1.423494e-01 1.020400e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1117 - CZ_BNZ_1 OG1_Lyso_142 1 9.050938e-04 1.078970e-06 ; 0.325626 1.898095e-01 6.165000e-03 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1118 - CZ_BNZ_1 CG2_Lyso_142 1 1.091441e-03 2.017331e-06 ; 0.350318 1.476261e-01 1.141100e-02 5.000000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1119 - CZ_BNZ_1 C_Lyso_142 1 0.000000e+00 2.697968e-06 ; 0.343494 -2.697968e-06 7.800000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1120 - CZ_BNZ_1 CA_Lyso_143 1 1.826044e-03 6.653050e-06 ; 0.392270 1.252974e-01 3.555000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1123 - CZ_BNZ_1 CB_Lyso_143 1 4.925185e-04 6.354387e-07 ; 0.329945 9.543582e-02 4.751000e-03 6.290000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 1124 - CZ_BNZ_1 CG_Lyso_143 1 0.000000e+00 1.597595e-06 ; 0.328818 -1.597595e-06 5.321000e-03 1.919000e-03 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 1125 - CZ_BNZ_1 CD_Lyso_143 1 5.649188e-04 8.721665e-07 ; 0.339966 9.147715e-02 2.681000e-03 3.860000e-04 0.000487 0.000111 5.570103e-06 0.529082 False md_ensemble 6 1126 - CZ_BNZ_1 C_Lyso_143 1 7.896195e-04 1.106833e-06 ; 0.334537 1.408295e-01 2.184000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1127 - CZ_BNZ_1 O_Lyso_143 1 4.105938e-04 3.127810e-07 ; 0.302207 1.347486e-01 1.920000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1128 - CZ_BNZ_1 N_Lyso_144 1 8.174256e-04 1.195817e-06 ; 0.336927 1.396921e-01 2.132000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1129 - CZ_BNZ_1 CA_Lyso_144 1 1.073965e-03 1.895208e-06 ; 0.347625 1.521469e-01 6.279000e-03 2.500000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1130 - CZ_BNZ_1 CB_Lyso_144 1 0.000000e+00 1.234886e-06 ; 0.321837 -1.234886e-06 5.865000e-03 1.552000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1131 - CZ_BNZ_1 CG_Lyso_144 1 3.700704e-04 4.702867e-07 ; 0.329114 7.280246e-02 6.654000e-03 1.423000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1132 - CZ_BNZ_1 OD1_Lyso_144 1 2.827356e-04 2.070503e-07 ; 0.300227 9.652177e-02 5.905000e-03 7.640000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1133 - CZ_BNZ_1 ND2_Lyso_144 1 0.000000e+00 3.826199e-07 ; 0.291898 -3.826199e-07 5.990000e-03 2.465000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1134 - CZ_BNZ_1 C_Lyso_144 1 2.055497e-03 7.074214e-06 ; 0.388562 1.493123e-01 2.614000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1135 - CZ_BNZ_1 O_Lyso_144 1 7.887918e-04 1.013291e-06 ; 0.329707 1.535078e-01 2.857000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1136 - CZ_BNZ_1 N_Lyso_145 1 0.000000e+00 1.632959e-06 ; 0.329418 -1.632959e-06 5.200000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1137 - CZ_BNZ_1 CA_Lyso_145 1 0.000000e+00 1.362653e-05 ; 0.393126 -1.362653e-05 7.400000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1138 - CZ_BNZ_1 CB_Lyso_145 1 0.000000e+00 7.134899e-06 ; 0.372491 -7.134899e-06 7.900000e-05 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1139 - CZ_BNZ_1 CG_Lyso_145 1 0.000000e+00 7.006630e-06 ; 0.371928 -7.006630e-06 4.200000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1140 - CZ_BNZ_1 CD_Lyso_145 1 0.000000e+00 6.928429e-06 ; 0.371580 -6.928429e-06 4.700000e-05 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1141 - CZ_BNZ_1 CZ_Lyso_145 1 0.000000e+00 2.888455e-06 ; 0.345453 -2.888455e-06 4.000000e-05 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1143 - CZ_BNZ_1 CA_Lyso_146 1 0.000000e+00 1.450788e-05 ; 0.395185 -1.450788e-05 4.000000e-05 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1149 - CZ_BNZ_1 CB_Lyso_146 1 0.000000e+00 5.240531e-06 ; 0.363035 -5.240531e-06 4.100000e-05 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1150 - CZ_BNZ_1 C_Lyso_146 1 0.000000e+00 2.618667e-06 ; 0.342642 -2.618667e-06 1.030000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1151 - CZ_BNZ_1 O_Lyso_146 1 0.000000e+00 9.147644e-07 ; 0.313889 -9.147644e-07 4.200000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1152 - CZ_BNZ_1 N_Lyso_147 1 4.566392e-04 6.620967e-07 ; 0.336427 7.873448e-02 5.860000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1153 - CZ_BNZ_1 CA_Lyso_147 1 2.203136e-03 5.177444e-06 ; 0.364624 2.343729e-01 1.584800e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1154 - CZ_BNZ_1 CB_Lyso_147 1 1.492400e-03 2.391327e-06 ; 0.342078 2.328475e-01 1.534400e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1155 - CZ_BNZ_1 CG_Lyso_147 1 1.171691e-03 2.010532e-06 ; 0.346005 1.707086e-01 1.697100e-02 4.560000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1156 - CZ_BNZ_1 CD_Lyso_147 1 9.229892e-04 1.616202e-06 ; 0.347176 1.317764e-01 1.577400e-02 9.670000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1157 - CZ_BNZ_1 CE_Lyso_147 1 6.115968e-04 9.162130e-07 ; 0.338264 1.020643e-01 1.377700e-02 1.585000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1158 - CZ_BNZ_1 NZ_Lyso_147 1 3.327498e-04 3.007855e-07 ; 0.310949 9.202773e-02 9.079000e-03 1.292000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1159 - CZ_BNZ_1 C_Lyso_147 1 1.856854e-03 3.989003e-06 ; 0.359209 2.160882e-01 1.075800e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1160 - CZ_BNZ_1 O_Lyso_147 1 9.292414e-04 1.021432e-06 ; 0.321253 2.113429e-01 9.729000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1161 - CZ_BNZ_1 N_Lyso_148 1 1.075800e-03 1.615981e-06 ; 0.338416 1.790471e-01 4.908000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1162 - CZ_BNZ_1 CA_Lyso_148 1 2.135585e-03 6.030015e-06 ; 0.375953 1.890843e-01 6.071000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1163 - CZ_BNZ_1 CB_Lyso_148 1 2.321918e-03 7.355858e-06 ; 0.383234 1.832316e-01 5.363000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1164 - CZ_BNZ_1 CG_Lyso_148 1 8.808398e-04 1.169820e-06 ; 0.331541 1.658116e-01 7.146000e-03 2.130000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1165 - CZ_BNZ_1 CD_Lyso_148 1 1.249210e-03 2.464785e-06 ; 0.354153 1.582821e-01 7.122000e-03 2.490000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1166 - CZ_BNZ_1 NE_Lyso_148 1 5.506977e-04 7.479715e-07 ; 0.332784 1.013635e-01 2.141000e-03 2.500000e-04 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1167 - CZ_BNZ_1 CZ_Lyso_148 1 6.616849e-04 1.071825e-06 ; 0.342698 1.021218e-01 2.898000e-03 3.330000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1168 - CZ_BNZ_1 NH1_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1169 - CZ_BNZ_1 NH2_Lyso_148 1 0.000000e+00 9.533325e-07 ; 0.314971 -9.533325e-07 3.656000e-03 1.319000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1170 - CZ_BNZ_1 O_Lyso_148 1 0.000000e+00 1.045027e-06 ; 0.317391 -1.045027e-06 1.000000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1172 - CZ_BNZ_1 CA_Lyso_149 1 1.193261e-02 1.452296e-04 ; 0.479608 2.451072e-01 1.989500e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1174 - CZ_BNZ_1 CB_Lyso_149 1 1.237831e-02 1.293298e-04 ; 0.467562 2.961858e-01 5.871300e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1175 - CZ_BNZ_1 CG1_Lyso_149 1 2.726749e-03 5.450211e-06 ; 0.354918 3.410491e-01 1.518920e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1176 - CZ_BNZ_1 C_Lyso_149 1 4.210744e-03 2.030471e-05 ; 0.411029 2.183036e-01 1.127500e-02 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1178 - CZ_BNZ_1 O_Lyso_149 1 1.973163e-03 3.983254e-06 ; 0.355505 2.443587e-01 1.958200e-02 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1179 - CZ_BNZ_1 CA_Lyso_150 1 4.171220e-03 1.852824e-05 ; 0.405442 2.347644e-01 1.598000e-02 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1181 - CZ_BNZ_1 CB_Lyso_150 1 2.879696e-03 1.000482e-05 ; 0.389174 2.072163e-01 1.330900e-02 1.650000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1182 - CZ_BNZ_1 CG1_Lyso_150 1 3.224353e-03 1.284100e-05 ; 0.398131 2.024073e-01 8.051000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1183 - CZ_BNZ_1 CG2_Lyso_150 1 1.092564e-03 1.543411e-06 ; 0.334970 1.933535e-01 1.503300e-02 2.500000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1184 - CZ_BNZ_1 CD_Lyso_150 1 2.774703e-03 6.983434e-06 ; 0.368815 2.756158e-01 3.797200e-02 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1185 - CZ_BNZ_1 C_Lyso_150 1 2.143724e-03 6.856962e-06 ; 0.383849 1.675506e-01 3.847000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1186 - CZ_BNZ_1 O_Lyso_150 1 7.927456e-04 1.568330e-06 ; 0.354310 1.001775e-01 9.230000e-04 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1187 - CZ_BNZ_1 N_Lyso_151 1 1.455819e-03 2.850831e-06 ; 0.353707 1.858590e-01 5.670000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1188 - CZ_BNZ_1 CA_Lyso_151 1 1.721120e-03 4.867065e-06 ; 0.376047 1.521582e-01 1.256100e-02 5.000000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1189 - CZ_BNZ_1 CB_Lyso_151 1 2.343984e-03 8.459909e-06 ; 0.391653 1.623618e-01 1.705800e-02 5.470000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1190 - CZ_BNZ_1 OG1_Lyso_151 1 6.053207e-04 4.742157e-07 ; 0.303621 1.931679e-01 1.497400e-02 2.500000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1191 - CZ_BNZ_1 CG2_Lyso_151 1 6.781050e-04 1.022817e-06 ; 0.338649 1.123921e-01 9.996000e-03 9.240000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1192 - CZ_BNZ_1 CB_Lyso_152 1 5.813280e-03 7.137521e-05 ; 0.480309 1.183682e-01 1.357000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1197 - CZ_BNZ_1 CG2_Lyso_152 1 0.000000e+00 4.772840e-06 ; 0.360217 -4.772840e-06 1.010000e-04 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1199 - CZ_BNZ_1 C_Lyso_152 1 2.090697e-03 1.054014e-05 ; 0.414088 1.036754e-01 9.940000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1200 - CZ_BNZ_1 O_Lyso_152 1 0.000000e+00 9.867659e-07 ; 0.315877 -9.867659e-07 1.900000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1201 - CZ_BNZ_1 N_Lyso_153 1 2.454114e-03 7.210300e-06 ; 0.378451 2.088219e-01 9.223000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1202 - CZ_BNZ_1 CA_Lyso_153 1 6.008530e-03 2.610232e-05 ; 0.403941 3.457781e-01 1.678990e-01 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1203 - CZ_BNZ_1 CB_Lyso_153 1 2.175314e-03 3.377584e-06 ; 0.340289 3.502498e-01 1.845840e-01 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1204 - CZ_BNZ_1 C_Lyso_153 1 2.033103e-03 1.040115e-05 ; 0.415101 9.935217e-02 9.070000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1205 - CZ_BNZ_1 O_Lyso_153 1 0.000000e+00 8.529346e-07 ; 0.312064 -8.529346e-07 8.300000e-05 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1206 - CZ_BNZ_1 N_Lyso_154 1 0.000000e+00 1.689297e-06 ; 0.330351 -1.689297e-06 3.700000e-05 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1207 - CZ_BNZ_1 CA_Lyso_154 1 4.231064e-03 3.380796e-05 ; 0.447124 1.323794e-01 1.826000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1208 - CZ_BNZ_1 CB_Lyso_154 1 2.223646e-03 6.618719e-06 ; 0.379273 1.867659e-01 5.780000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1209 - CZ_BNZ_1 CG_Lyso_154 1 2.327952e-03 6.058392e-06 ; 0.370878 2.236302e-01 1.262200e-02 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1210 - CZ_BNZ_1 CD_Lyso_154 1 1.019886e-03 1.281430e-06 ; 0.328491 2.029311e-01 1.841500e-02 2.500000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1211 - CZ_BNZ_1 NE_Lyso_154 1 8.758915e-04 8.191006e-07 ; 0.312714 2.341550e-01 1.577500e-02 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1212 - CZ_BNZ_1 CZ_Lyso_154 1 6.392783e-04 7.350622e-07 ; 0.323672 1.389939e-01 1.762000e-02 9.270000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1213 - CZ_BNZ_1 NH1_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1214 - CZ_BNZ_1 NH2_Lyso_154 1 3.764756e-04 3.422578e-07 ; 0.311245 1.035286e-01 1.872100e-02 2.088000e-03 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1215 - CZ_BNZ_1 C_Lyso_154 1 1.223869e-03 3.228740e-06 ; 0.371720 1.159783e-01 1.290000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1216 - CZ_BNZ_1 O_Lyso_154 1 3.185787e-04 2.170788e-07 ; 0.296643 1.168843e-01 1.315000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1217 - CZ_BNZ_1 N_Lyso_155 1 1.175507e-03 3.310992e-06 ; 0.375799 1.043355e-01 1.008000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1218 - CZ_BNZ_1 CA_Lyso_155 1 5.520788e-04 8.339231e-07 ; 0.338730 9.137264e-02 4.172000e-03 6.020000e-04 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1219 - CZ_BNZ_1 CB_Lyso_155 1 5.766726e-04 1.181805e-06 ; 0.356399 7.034817e-02 5.540000e-03 1.248000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1220 - CZ_BNZ_1 CG2_Lyso_155 1 5.184537e-04 6.956241e-07 ; 0.332107 9.660182e-02 6.186000e-03 7.990000e-04 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1222 - CZ_BNZ_1 C_Lyso_155 1 1.121336e-03 2.834702e-06 ; 0.369087 1.108931e-01 2.620000e-03 2.500000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1223 - CZ_BNZ_1 O_Lyso_155 1 2.554911e-04 1.921550e-07 ; 0.301564 8.492585e-02 3.059000e-03 5.060000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1224 - CZ_BNZ_1 CA_Lyso_156 1 7.522616e-04 1.465062e-06 ; 0.353385 9.656548e-02 8.550000e-04 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1226 - CZ_BNZ_1 C_Lyso_156 1 1.062994e-03 2.413131e-06 ; 0.362528 1.170634e-01 1.320000e-03 4.800000e-05 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1227 - CZ_BNZ_1 O_Lyso_156 1 3.082130e-04 2.588020e-07 ; 0.307152 9.176444e-02 1.747000e-03 2.500000e-04 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1228 - CZ_BNZ_1 CA_Lyso_157 1 1.554742e-03 4.227000e-06 ; 0.373590 1.429632e-01 2.285000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1230 - CZ_BNZ_1 CB_Lyso_157 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.207000e-03 1.639000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1231 - CZ_BNZ_1 OG1_Lyso_157 1 2.881984e-04 2.490760e-07 ; 0.308631 8.336642e-02 1.433000e-03 2.450000e-04 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1232 - CZ_BNZ_1 CG2_Lyso_157 1 0.000000e+00 9.658534e-07 ; 0.315314 -9.658534e-07 4.956000e-03 2.358000e-03 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1233 - CZ_BNZ_1 N_Lyso_158 1 4.678126e-04 6.629782e-07 ; 0.335149 8.252482e-02 6.350000e-04 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1236 - CE_Lyso_1 CA_Lyso_158 1 1.241059e-01 1.894499e-03 ; 0.498062 2.032500e+00 2.045704e-01 2.146820e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 6 1237 - CZ_BNZ_1 CA_Lyso_158 1 1.783312e-03 6.050005e-06 ; 0.387634 1.314132e-01 1.789000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1237 - CE_Lyso_1 CB_Lyso_158 1 3.940942e-02 2.275710e-04 ; 0.423564 1.706173e+00 5.235001e-01 1.141864e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1238 - CZ_BNZ_1 CB_Lyso_158 1 7.977063e-04 1.183413e-06 ; 0.337714 1.344280e-01 1.907000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1238 - CE_Lyso_1 CG_Lyso_158 1 2.755862e-02 1.157323e-04 ; 0.401667 1.640591e+00 3.918216e-01 9.900197e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1239 - CZ_BNZ_1 CG_Lyso_158 1 1.796187e-03 6.308618e-06 ; 0.389880 1.278524e-01 1.659000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1239 - CE_Lyso_1 CD1_Lyso_158 1 1.377770e-02 9.528402e-05 ; 0.436490 4.980505e-01 5.457428e-02 1.786635e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1240 - CZ_BNZ_1 CD1_Lyso_158 1 6.519115e-04 8.741112e-07 ; 0.332070 1.215488e-01 2.640000e-03 2.010000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1240 - CE_Lyso_1 CD2_Lyso_158 1 1.495254e-02 2.998036e-05 ; 0.355102 1.864374e+00 6.441858e-01 9.855270e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1241 - CE_Lyso_1 NE1_Lyso_158 1 6.952045e-03 3.994410e-05 ; 0.423211 3.024910e-01 4.060538e-02 2.060857e-02 0.001403 0.001199 3.598319e-06 0.510164 True md_ensemble 6 1242 - CZ_BNZ_1 NE1_Lyso_158 1 4.073826e-04 2.736761e-07 ; 0.295941 1.516031e-01 2.744000e-03 0.000000e+00 0.000487 0.000111 1.978471e-06 0.485358 False md_ensemble 6 1242 - CE_Lyso_1 CE2_Lyso_158 1 1.997608e-02 7.231245e-05 ; 0.391848 1.379582e+00 4.179626e-01 1.895996e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1243 - CZ_BNZ_1 CE2_Lyso_158 1 1.402219e-03 3.544970e-06 ; 0.369090 1.386626e-01 2.086000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1243 - CE_Lyso_1 CE3_Lyso_158 1 7.975531e-03 7.997982e-06 ; 0.316376 1.988286e+00 7.125355e-01 8.256787e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1244 - CZ_BNZ_1 CE3_Lyso_158 1 0.000000e+00 2.605147e-06 ; 0.342494 -2.605147e-06 1.080000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1244 - CE_Lyso_1 CZ2_Lyso_158 1 2.066128e-02 8.123968e-05 ; 0.397285 1.313669e+00 3.721114e-01 1.956825e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1245 - CZ_BNZ_1 CZ2_Lyso_158 1 7.648924e-04 9.904374e-07 ; 0.330145 1.476773e-01 2.525000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1245 - CE_Lyso_1 CZ3_Lyso_158 1 8.127331e-03 8.630762e-06 ; 0.319411 1.913316e+00 6.782812e-01 9.298490e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1246 - CE_Lyso_1 CH2_Lyso_158 1 1.590148e-02 3.825527e-05 ; 0.366052 1.652433e+00 5.631097e-01 1.385535e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1247 - CZ_BNZ_1 CH2_Lyso_158 1 5.616287e-04 6.026227e-07 ; 0.319963 1.308558e-01 1.768000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1247 - CE_Lyso_1 C_Lyso_158 1 3.526028e-03 2.930787e-05 ; 0.450073 1.060541e-01 1.521117e-03 2.501625e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1248 - CZ_BNZ_1 C_Lyso_158 1 6.254989e-04 8.452380e-07 ; 0.332500 1.157215e-01 1.283000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1248 - CE_Lyso_1 O_Lyso_158 1 1.253674e-02 4.516060e-05 ; 0.391528 8.700608e-01 8.434835e-03 4.178425e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 6 1249 - CZ_BNZ_1 O_Lyso_158 1 4.221959e-04 3.920895e-07 ; 0.312353 1.136535e-01 1.228000e-03 2.600000e-05 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1249 - CZ_BNZ_1 N_Lyso_159 1 5.027880e-04 6.003919e-07 ; 0.325718 1.052628e-01 1.028000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1250 - CE_Lyso_1 CA_Lyso_159 1 0.000000e+00 3.623375e-05 ; 0.426507 -3.623375e-05 3.477000e-05 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 6 1251 - CZ_BNZ_1 CA_Lyso_159 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 3.688000e-03 1.000000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1251 - CZ_BNZ_1 CB_Lyso_159 1 5.873266e-04 9.742627e-07 ; 0.344059 8.851631e-02 3.503000e-03 5.370000e-04 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1252 - CZ_BNZ_1 CG_Lyso_159 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 2.671000e-03 8.040000e-04 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1253 - CZ_BNZ_1 OD1_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1254 - CZ_BNZ_1 OD2_Lyso_159 1 0.000000e+00 4.891791e-07 ; 0.297936 -4.891791e-07 2.550000e-03 1.736000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1255 - CZ_BNZ_1 C_Lyso_159 1 1.341794e-03 2.707885e-06 ; 0.355487 1.662192e-01 3.740000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1256 - CZ_BNZ_1 O_Lyso_159 1 5.868889e-04 5.285176e-07 ; 0.310754 1.629267e-01 3.488000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1257 - CZ_BNZ_1 N_Lyso_160 1 1.115909e-03 2.024736e-06 ; 0.349239 1.537550e-01 2.872000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1258 - CZ_BNZ_1 CA_Lyso_160 1 9.323727e-04 1.123126e-06 ; 0.326192 1.935043e-01 6.667000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1259 - CZ_BNZ_1 CB_Lyso_160 1 1.017257e-03 1.384085e-06 ; 0.332881 1.869126e-01 5.798000e-03 0.000000e+00 0.000487 0.000111 4.726116e-06 0.521887 False md_ensemble 6 1260 - CZ_BNZ_1 C_Lyso_160 1 1.565893e-03 3.313502e-06 ; 0.358306 1.850022e-01 5.568000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1261 - CZ_BNZ_1 O_Lyso_160 1 6.273913e-04 5.234555e-07 ; 0.306825 1.879911e-01 5.932000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1262 - CE_Lyso_1 N_Lyso_161 1 0.000000e+00 3.286166e-06 ; 0.349187 -3.286166e-06 3.164975e-04 2.918750e-05 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 6 1263 - CZ_BNZ_1 N_Lyso_161 1 9.211140e-04 1.876531e-06 ; 0.356047 1.130345e-01 1.212000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1263 - CE_Lyso_1 CA_Lyso_161 1 5.401186e-02 3.744518e-04 ; 0.436668 1.947701e+00 9.427759e-01 1.196549e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 6 1264 - CZ_BNZ_1 CA_Lyso_161 1 1.139166e-03 1.979035e-06 ; 0.346719 1.639309e-01 3.563000e-03 0.000000e+00 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1264 - CE_Lyso_1 CB_Lyso_161 1 8.272809e-03 9.879094e-06 ; 0.325720 1.731924e+00 9.958566e-01 2.050317e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1265 - CZ_BNZ_1 CB_Lyso_161 1 1.443238e-03 3.480419e-06 ; 0.366198 1.496182e-01 2.631000e-03 0.000000e+00 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1265 - CE_Lyso_1 CG_Lyso_161 1 1.237309e-02 1.734317e-05 ; 0.334535 2.206824e+00 8.561252e-01 6.077870e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1266 - CZ_BNZ_1 CG_Lyso_161 1 1.192978e-03 3.281827e-06 ; 0.374324 1.084151e-01 1.099000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1266 - CE_Lyso_1 CD1_Lyso_161 1 1.415668e-02 2.228197e-05 ; 0.341061 2.248585e+00 6.502788e-01 4.203887e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1267 - CZ_BNZ_1 CD1_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1267 - CE_Lyso_1 CD2_Lyso_161 1 1.415668e-02 2.228197e-05 ; 0.341061 2.248585e+00 6.502788e-01 4.203887e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1268 - CZ_BNZ_1 CD2_Lyso_161 1 6.056350e-04 7.649548e-07 ; 0.328779 1.198743e-01 1.401000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1268 - CE_Lyso_1 CE1_Lyso_161 1 1.373816e-02 2.027942e-05 ; 0.337433 2.326705e+00 2.823967e-01 1.532305e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1269 - CZ_BNZ_1 CE1_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1269 - CE_Lyso_1 CE2_Lyso_161 1 1.373816e-02 2.027942e-05 ; 0.337433 2.326705e+00 2.823967e-01 1.532305e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1270 - CZ_BNZ_1 CE2_Lyso_161 1 6.355121e-04 1.101265e-06 ; 0.346573 9.168446e-02 7.710000e-04 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1270 - CE_Lyso_1 CZ_Lyso_161 1 1.097943e-02 1.396970e-05 ; 0.329181 2.157309e+00 1.511720e-01 5.510675e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1271 - CE_Lyso_1 OH_Lyso_161 1 1.092925e-02 1.843872e-05 ; 0.345030 1.619532e+00 4.527280e-02 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 6 1272 - CZ_BNZ_1 OH_Lyso_161 1 0.000000e+00 1.410235e-06 ; 0.325418 -1.410235e-06 1.300000e-05 0.000000e+00 0.000487 0.000111 1.141961e-06 0.463631 False md_ensemble 6 1272 - CE_Lyso_1 C_Lyso_161 1 1.811797e-02 4.494802e-05 ; 0.367931 1.825781e+00 4.784446e-01 7.981180e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1273 - CZ_BNZ_1 C_Lyso_161 1 8.045214e-04 1.016062e-06 ; 0.328774 1.592558e-01 3.227000e-03 0.000000e+00 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1273 - CE_Lyso_1 O_Lyso_161 1 5.532812e-03 4.577998e-06 ; 0.306400 1.671692e+00 4.630197e-01 1.091119e-02 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 6 1274 - CZ_BNZ_1 O_Lyso_161 1 5.083047e-04 4.198373e-07 ; 0.306309 1.538535e-01 2.878000e-03 0.000000e+00 0.000487 0.000111 8.269429e-07 0.451327 False md_ensemble 6 1274 - CE_Lyso_1 N_Lyso_162 1 1.286500e-02 2.244727e-05 ; 0.346970 1.843299e+00 8.541877e-02 1.370035e-03 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 6 1275 - CZ_BNZ_1 N_Lyso_162 1 6.518837e-04 7.413006e-07 ; 0.323076 1.433131e-01 2.302000e-03 0.000000e+00 0.000487 0.000111 1.508149e-06 0.474502 False md_ensemble 6 1275 - CE_Lyso_1 CA_Lyso_162 1 1.369263e-02 4.018131e-05 ; 0.378375 1.166513e+00 1.857031e-01 1.358264e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 6 1276 - CZ_BNZ_1 CA_Lyso_162 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 4.211000e-03 1.732000e-03 0.000487 0.000111 1.305186e-05 0.567990 False md_ensemble 6 1276 - CE_Lyso_1 CB_Lyso_162 1 2.181696e-02 8.034903e-05 ; 0.392975 1.480975e+00 1.012568e-01 3.659297e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1277 - CZ_BNZ_1 CB_Lyso_162 1 0.000000e+00 9.638182e-07 ; 0.315258 -9.638182e-07 3.541000e-03 1.525000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1277 - CE_Lyso_1 CG_Lyso_162 1 1.799536e-02 5.651903e-05 ; 0.382683 1.432407e+00 2.049213e-01 8.257555e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1278 - CZ_BNZ_1 CG_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.084000e-03 2.059000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1278 - CE_Lyso_1 CD_Lyso_162 1 1.537139e-02 4.842564e-05 ; 0.382878 1.219806e+00 1.655062e-01 1.074208e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1279 - CZ_BNZ_1 CD_Lyso_162 1 0.000000e+00 1.056647e-06 ; 0.317683 -1.056647e-06 4.534000e-03 2.360000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1279 - CE_Lyso_1 CE_Lyso_162 1 1.436169e-02 4.861223e-05 ; 0.387487 1.060731e+00 1.737507e-01 1.610986e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 6 1280 - CZ_BNZ_1 CE_Lyso_162 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 4.512000e-03 2.556000e-03 0.000487 0.000111 6.333961e-06 0.534779 False md_ensemble 6 1280 - CE_Lyso_1 NZ_Lyso_162 1 2.854968e-03 1.142407e-05 ; 0.398446 1.783699e-01 2.305537e-02 1.545586e-02 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 6 1281 - CZ_BNZ_1 NZ_Lyso_162 1 0.000000e+00 5.644006e-07 ; 0.301508 -5.644006e-07 4.034000e-03 2.043000e-03 0.000487 0.000111 2.597362e-06 0.496492 False md_ensemble 6 1281 - CE_Lyso_1 C_Lyso_162 1 3.733623e-03 4.425880e-06 ; 0.325321 7.874106e-01 4.074416e-02 6.972092e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 6 1282 - CZ_BNZ_1 C_Lyso_162 1 0.000000e+00 6.589880e-07 ; 0.305426 -6.589880e-07 1.991000e-03 2.097000e-03 0.000487 0.000111 2.598570e-06 0.496511 False md_ensemble 6 1282 - CE_Lyso_1 O1_Lyso_162 1 1.755039e-03 1.065069e-06 ; 0.290970 7.229956e-01 2.094902e-02 4.141735e-03 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 6 1283 - CZ_BNZ_1 O1_Lyso_162 1 0.000000e+00 5.634076e-07 ; 0.301464 -5.634076e-07 1.210000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1283 - CE_Lyso_1 O2_Lyso_162 1 1.824512e-03 1.107230e-06 ; 0.290970 7.516156e-01 2.094902e-02 3.884320e-03 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 6 1284 - CZ_BNZ_1 O2_Lyso_162 1 0.000000e+00 7.843436e-07 ; 0.309891 -7.843436e-07 1.084000e-03 3.006000e-03 0.000487 0.000111 6.694014e-07 0.443447 False md_ensemble 6 1284 - C_Lyso_1 CG_Lyso_2 1 0.000000e+00 3.396286e-06 ; 0.350147 -3.396286e-06 9.999968e-01 9.613425e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 7 12 - C_Lyso_1 OD1_Lyso_2 1 0.000000e+00 4.861848e-06 ; 0.360773 -4.861848e-06 6.846689e-01 4.771376e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 7 13 - C_Lyso_1 ND2_Lyso_2 1 0.000000e+00 5.205665e-06 ; 0.362833 -5.205665e-06 7.222895e-01 5.460735e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 7 14 - C_Lyso_1 O_Lyso_2 1 0.000000e+00 5.565083e-06 ; 0.364857 -5.565083e-06 9.999896e-01 9.044582e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 7 16 - C_Lyso_1 N_Lyso_3 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.162290e-01 9.489009e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 7 17 - C_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.424321e-05 ; 0.394579 -1.424321e-05 1.819160e-03 7.692660e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 7 18 - C_Lyso_1 CA_Lyso_5 1 6.334881e-03 9.655995e-05 ; 0.497939 1.039010e-01 1.014236e-02 3.719975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 7 37 - C_Lyso_1 CB_Lyso_5 1 9.003917e-03 6.492730e-05 ; 0.439541 3.121588e-01 5.819435e-01 4.961250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 7 38 - C_Lyso_1 CG_Lyso_5 1 8.605104e-03 7.253701e-05 ; 0.451129 2.552070e-01 1.922743e-01 5.211650e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 7 39 - C_Lyso_1 CD_Lyso_5 1 4.108538e-03 1.667113e-05 ; 0.399374 2.531334e-01 1.846758e-01 3.065950e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 7 40 - C_Lyso_1 OE1_Lyso_5 1 7.527865e-04 6.175271e-07 ; 0.305960 2.294181e-01 1.164483e-01 5.025000e-07 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 7 41 - C_Lyso_1 OE2_Lyso_5 1 7.527865e-04 6.175271e-07 ; 0.305960 2.294181e-01 1.164483e-01 5.025000e-07 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 7 42 - C_Lyso_1 CB_Lyso_6 1 0.000000e+00 1.298251e-05 ; 0.391543 -1.298251e-05 1.302500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 7 47 - C_Lyso_1 CB_Lyso_158 1 3.583316e-02 3.457048e-04 ; 0.461392 9.285490e-01 9.616712e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 7 1238 - C_Lyso_1 CG_Lyso_158 1 4.880763e-02 2.674669e-04 ; 0.419885 2.226617e+00 1.765859e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1239 - C_Lyso_1 CD1_Lyso_158 1 4.815182e-02 2.185675e-04 ; 0.406907 2.652039e+00 4.583423e-01 2.547975e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1240 - C_Lyso_1 CD2_Lyso_158 1 4.691867e-02 1.986687e-04 ; 0.402220 2.770141e+00 5.972913e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1241 - C_Lyso_1 NE1_Lyso_158 1 2.489080e-02 5.257038e-05 ; 0.358193 2.946298e+00 8.865639e-01 5.001000e-04 0.001403 0.001199 1.978471e-06 0.485358 True md_ensemble 7 1242 - C_Lyso_1 CE2_Lyso_158 1 2.504079e-02 5.251417e-05 ; 0.357771 2.985106e+00 9.671576e-01 1.031525e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1243 - C_Lyso_1 CE3_Lyso_158 1 3.758732e-02 1.680614e-04 ; 0.405886 2.101623e+00 1.334288e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1244 - C_Lyso_1 CZ2_Lyso_158 1 2.115750e-02 3.757520e-05 ; 0.347995 2.978294e+00 9.525004e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1245 - C_Lyso_1 CZ3_Lyso_158 1 3.801232e-02 1.636683e-04 ; 0.403342 2.207111e+00 1.690298e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1246 - C_Lyso_1 CH2_Lyso_158 1 3.754063e-02 1.260441e-04 ; 0.386964 2.795249e+00 6.318795e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 7 1247 - O_Lyso_1 O_Lyso_1 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 8 - O_Lyso_1 CB_Lyso_2 1 0.000000e+00 3.166437e-06 ; 0.348108 -3.166437e-06 9.999916e-01 9.998909e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 8 11 - O_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.133232e-06 ; 0.372484 -7.133232e-06 5.442195e-01 4.303836e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 8 12 - O_Lyso_1 OD1_Lyso_2 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.575246e-01 5.558365e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 8 13 - O_Lyso_1 ND2_Lyso_2 1 0.000000e+00 4.947705e-06 ; 0.361299 -4.947705e-06 1.179366e-01 2.304189e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 8 14 - O_Lyso_1 C_Lyso_2 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.866309e-01 9.845948e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 8 15 - O_Lyso_1 O_Lyso_2 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.657693e-01 8.822161e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 8 16 - O_Lyso_1 N_Lyso_3 1 0.000000e+00 1.634963e-06 ; 0.329452 -1.634963e-06 7.699425e-04 6.195377e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 8 17 - O_Lyso_1 CA_Lyso_3 1 0.000000e+00 6.207396e-06 ; 0.368193 -6.207396e-06 1.232850e-04 4.636618e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 8 18 - O_Lyso_1 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 24 - O_Lyso_1 O_Lyso_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 35 - O_Lyso_1 CD_Lyso_5 1 0.000000e+00 1.287636e-06 ; 0.322961 -1.287636e-06 3.381250e-05 4.956425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 8 40 - O_Lyso_1 OE1_Lyso_5 1 3.393636e-03 1.429638e-05 ; 0.401877 2.013931e-01 6.752452e-02 1.183455e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 8 41 - O_Lyso_1 OE2_Lyso_5 1 3.393636e-03 1.429638e-05 ; 0.401877 2.013931e-01 6.752452e-02 1.183455e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 8 42 - O_Lyso_1 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 44 - O_Lyso_1 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 52 - O_Lyso_1 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 60 - O_Lyso_1 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 71 - O_Lyso_1 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 79 - O_Lyso_1 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 84 - O_Lyso_1 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 85 - O_Lyso_1 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 87 - O_Lyso_1 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 93 - O_Lyso_1 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 94 - O_Lyso_1 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 96 - O_Lyso_1 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 100 - O_Lyso_1 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 108 - O_Lyso_1 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 119 - O_Lyso_1 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 127 - O_Lyso_1 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 136 - O_Lyso_1 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 144 - O_Lyso_1 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 156 - O_Lyso_1 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 165 - O_Lyso_1 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 170 - O_Lyso_1 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 171 - O_Lyso_1 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 173 - O_Lyso_1 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 180 - O_Lyso_1 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 186 - O_Lyso_1 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 187 - O_Lyso_1 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 189 - O_Lyso_1 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 193 - O_Lyso_1 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 205 - O_Lyso_1 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 217 - O_Lyso_1 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 224 - O_Lyso_1 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 232 - O_Lyso_1 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 236 - O_Lyso_1 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 244 - O_Lyso_1 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 248 - O_Lyso_1 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 258 - O_Lyso_1 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 266 - O_Lyso_1 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 274 - O_Lyso_1 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 281 - O_Lyso_1 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 290 - O_Lyso_1 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 296 - O_Lyso_1 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 303 - O_Lyso_1 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 309 - O_Lyso_1 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 317 - O_Lyso_1 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 322 - O_Lyso_1 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 325 - O_Lyso_1 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 330 - O_Lyso_1 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 335 - O_Lyso_1 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 344 - O_Lyso_1 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 350 - O_Lyso_1 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 356 - O_Lyso_1 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 357 - O_Lyso_1 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 359 - O_Lyso_1 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 367 - O_Lyso_1 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 372 - O_Lyso_1 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 373 - O_Lyso_1 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 375 - O_Lyso_1 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 384 - O_Lyso_1 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 389 - O_Lyso_1 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 397 - O_Lyso_1 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 401 - O_Lyso_1 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 412 - O_Lyso_1 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 417 - O_Lyso_1 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 420 - O_Lyso_1 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 427 - O_Lyso_1 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 432 - O_Lyso_1 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 435 - O_Lyso_1 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 439 - O_Lyso_1 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 446 - O_Lyso_1 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 454 - O_Lyso_1 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 461 - O_Lyso_1 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 470 - O_Lyso_1 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 475 - O_Lyso_1 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 476 - O_Lyso_1 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 478 - O_Lyso_1 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 484 - O_Lyso_1 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 485 - O_Lyso_1 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 487 - O_Lyso_1 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 492 - O_Lyso_1 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 498 - O_Lyso_1 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 499 - O_Lyso_1 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 501 - O_Lyso_1 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 510 - O_Lyso_1 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 518 - O_Lyso_1 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 529 - O_Lyso_1 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 534 - O_Lyso_1 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 537 - O_Lyso_1 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 543 - O_Lyso_1 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 546 - O_Lyso_1 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 551 - O_Lyso_1 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 552 - O_Lyso_1 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 554 - O_Lyso_1 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 561 - O_Lyso_1 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 566 - O_Lyso_1 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 567 - O_Lyso_1 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 569 - O_Lyso_1 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 574 - O_Lyso_1 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 579 - O_Lyso_1 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 586 - O_Lyso_1 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 597 - O_Lyso_1 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 601 - O_Lyso_1 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 609 - O_Lyso_1 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 617 - O_Lyso_1 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 628 - O_Lyso_1 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 633 - O_Lyso_1 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 636 - O_Lyso_1 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 641 - O_Lyso_1 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 650 - O_Lyso_1 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 658 - O_Lyso_1 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 667 - O_Lyso_1 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 674 - O_Lyso_1 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 681 - O_Lyso_1 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 693 - O_Lyso_1 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 698 - O_Lyso_1 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 699 - O_Lyso_1 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 701 - O_Lyso_1 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 707 - O_Lyso_1 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 715 - O_Lyso_1 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 720 - O_Lyso_1 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 721 - O_Lyso_1 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 723 - O_Lyso_1 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 728 - O_Lyso_1 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 735 - O_Lyso_1 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 746 - O_Lyso_1 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 757 - O_Lyso_1 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 762 - O_Lyso_1 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 767 - O_Lyso_1 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 772 - O_Lyso_1 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 780 - O_Lyso_1 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 785 - O_Lyso_1 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 788 - O_Lyso_1 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 796 - O_Lyso_1 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 803 - O_Lyso_1 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 814 - O_Lyso_1 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 820 - O_Lyso_1 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 823 - O_Lyso_1 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 831 - O_Lyso_1 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 835 - O_Lyso_1 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 841 - O_Lyso_1 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 842 - O_Lyso_1 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 844 - O_Lyso_1 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 851 - O_Lyso_1 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 855 - O_Lyso_1 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 862 - O_Lyso_1 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 867 - O_Lyso_1 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 871 - O_Lyso_1 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 882 - O_Lyso_1 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 889 - O_Lyso_1 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 894 - O_Lyso_1 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 897 - O_Lyso_1 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 903 - O_Lyso_1 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 911 - O_Lyso_1 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 922 - O_Lyso_1 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 930 - O_Lyso_1 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 938 - O_Lyso_1 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 944 - O_Lyso_1 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 947 - O_Lyso_1 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 953 - O_Lyso_1 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 956 - O_Lyso_1 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 965 - O_Lyso_1 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 976 - O_Lyso_1 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 990 - O_Lyso_1 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 995 - O_Lyso_1 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 996 - O_Lyso_1 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 998 - O_Lyso_1 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1004 - O_Lyso_1 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1005 - O_Lyso_1 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1007 - O_Lyso_1 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1012 - O_Lyso_1 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1017 - O_Lyso_1 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1024 - O_Lyso_1 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1029 - O_Lyso_1 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1032 - O_Lyso_1 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1040 - O_Lyso_1 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1045 - O_Lyso_1 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1054 - O_Lyso_1 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1060 - O_Lyso_1 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1071 - O_Lyso_1 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1085 - O_Lyso_1 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1097 - O_Lyso_1 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1102 - O_Lyso_1 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1105 - O_Lyso_1 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1111 - O_Lyso_1 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1114 - O_Lyso_1 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1121 - O_Lyso_1 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1128 - O_Lyso_1 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1133 - O_Lyso_1 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1136 - O_Lyso_1 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1147 - O_Lyso_1 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1152 - O_Lyso_1 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1161 - O_Lyso_1 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1172 - O_Lyso_1 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1179 - O_Lyso_1 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1187 - O_Lyso_1 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1194 - O_Lyso_1 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1201 - O_Lyso_1 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1206 - O_Lyso_1 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1217 - O_Lyso_1 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1224 - O_Lyso_1 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1228 - O_Lyso_1 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1235 - O_Lyso_1 CB_Lyso_158 1 0.000000e+00 2.049431e-06 ; 0.335714 -2.049431e-06 1.071400e-03 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 8 1238 - O_Lyso_1 CG_Lyso_158 1 1.944132e-02 5.448192e-05 ; 0.375481 1.734359e+00 5.856580e-02 2.067475e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1239 - O_Lyso_1 CD1_Lyso_158 1 1.932254e-02 3.578512e-05 ; 0.350434 2.608350e+00 4.155756e-01 7.873425e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1240 - O_Lyso_1 CD2_Lyso_158 1 1.928887e-02 3.981811e-05 ; 0.356831 2.336001e+00 2.256647e-01 1.803250e-05 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1241 - O_Lyso_1 NE1_Lyso_158 1 7.261752e-03 4.485679e-06 ; 0.291831 2.938966e+00 8.721107e-01 1.048520e-03 0.001403 0.001199 6.296088e-07 0.441188 True md_ensemble 8 1242 - O_Lyso_1 CE2_Lyso_158 1 1.057829e-02 9.493456e-06 ; 0.310576 2.946770e+00 8.875035e-01 9.744600e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1243 - O_Lyso_1 CE3_Lyso_158 1 5.920449e-03 8.128362e-06 ; 0.333381 1.078068e+00 1.344663e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1244 - O_Lyso_1 CZ2_Lyso_158 1 8.323177e-03 6.204810e-06 ; 0.301120 2.791192e+00 8.677698e-01 1.661952e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1245 - O_Lyso_1 CZ3_Lyso_158 1 9.645775e-03 1.983053e-05 ; 0.356588 1.172951e+00 1.663418e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1246 - O_Lyso_1 CH2_Lyso_158 1 1.911551e-02 3.728237e-05 ; 0.353470 2.450238e+00 2.915390e-01 4.332175e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 8 1247 - O_Lyso_1 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1249 - O_Lyso_1 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1254 - O_Lyso_1 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1255 - O_Lyso_1 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1257 - O_Lyso_1 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1262 - O_Lyso_1 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 8 1274 - O_Lyso_1 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1283 - O_Lyso_1 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 8 1284 - N_Lyso_2 OD1_Lyso_2 1 0.000000e+00 9.066962e-07 ; 0.313657 -9.066962e-07 9.955178e-01 7.648547e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 9 13 - N_Lyso_2 ND2_Lyso_2 1 0.000000e+00 4.980546e-06 ; 0.361498 -4.980546e-06 9.989163e-01 9.028358e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 9 14 - N_Lyso_2 CA_Lyso_3 1 0.000000e+00 2.609561e-05 ; 0.414999 -2.609561e-05 9.999923e-01 9.999877e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 9 18 - N_Lyso_2 N_Lyso_5 1 1.488746e-03 5.809281e-06 ; 0.396780 9.538040e-02 8.593737e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 9 36 - N_Lyso_2 CA_Lyso_5 1 1.114177e-02 9.381977e-05 ; 0.451049 3.307910e-01 8.360449e-01 3.151625e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 9 37 - N_Lyso_2 CB_Lyso_5 1 3.457302e-03 8.802664e-06 ; 0.369527 3.394693e-01 9.897326e-01 9.019250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 9 38 - N_Lyso_2 CG_Lyso_5 1 4.817952e-03 1.921252e-05 ; 0.398217 3.020513e-01 4.781036e-01 7.148275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 9 39 - N_Lyso_2 CD_Lyso_5 1 2.217581e-03 4.793008e-06 ; 0.359574 2.565021e-01 1.971780e-01 4.999825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 9 40 - N_Lyso_2 OE1_Lyso_5 1 2.971853e-04 9.741435e-08 ; 0.262583 2.266583e-01 1.103639e-01 3.959500e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 9 41 - N_Lyso_2 OE2_Lyso_5 1 2.971853e-04 9.741435e-08 ; 0.262583 2.266583e-01 1.103639e-01 3.959500e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 9 42 - N_Lyso_2 C_Lyso_5 1 0.000000e+00 3.630443e-06 ; 0.352098 -3.630443e-06 1.225000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 9 43 - N_Lyso_2 N_Lyso_6 1 0.000000e+00 9.954134e-07 ; 0.316107 -9.954134e-07 5.428175e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 9 45 - N_Lyso_2 CA_Lyso_6 1 0.000000e+00 8.243685e-06 ; 0.377002 -8.243685e-06 7.502825e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 9 46 - N_Lyso_2 CG_Lyso_6 1 0.000000e+00 4.300087e-06 ; 0.357100 -4.300087e-06 4.378200e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 9 48 - N_Lyso_2 CE_Lyso_6 1 0.000000e+00 4.706719e-06 ; 0.359799 -4.706719e-06 1.183000e-05 7.495550e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 9 50 - N_Lyso_2 CB_Lyso_158 1 0.000000e+00 6.347748e-06 ; 0.368880 -6.347748e-06 9.035000e-06 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 9 1238 - N_Lyso_2 CG_Lyso_158 1 0.000000e+00 1.543483e-06 ; 0.327875 -1.543483e-06 1.024378e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1239 - N_Lyso_2 CD1_Lyso_158 1 6.430616e-03 3.093345e-05 ; 0.410862 3.342079e-01 2.536975e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1240 - N_Lyso_2 CD2_Lyso_158 1 3.035788e-02 1.205761e-04 ; 0.397953 1.910828e+00 8.699056e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1241 - N_Lyso_2 NE1_Lyso_158 1 2.711879e-02 9.004205e-05 ; 0.386245 2.041903e+00 1.167080e-01 0.000000e+00 0.001403 0.001199 1.148258e-06 0.463843 True md_ensemble 9 1242 - N_Lyso_2 CE2_Lyso_158 1 3.262609e-02 9.658361e-05 ; 0.378928 2.755286e+00 5.777263e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1243 - N_Lyso_2 CE3_Lyso_158 1 2.266452e-02 7.378684e-05 ; 0.384980 1.740420e+00 5.936715e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1244 - N_Lyso_2 CZ2_Lyso_158 1 2.023859e-02 3.504344e-05 ; 0.346528 2.922092e+00 8.397321e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1245 - N_Lyso_2 CZ3_Lyso_158 1 2.326771e-02 5.938193e-05 ; 0.369672 2.279255e+00 1.987057e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1246 - N_Lyso_2 CH2_Lyso_158 1 2.310621e-02 4.766611e-05 ; 0.356791 2.800191e+00 6.389194e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 9 1247 - CA_Lyso_2 CB_Lyso_3 1 0.000000e+00 8.728424e-05 ; 0.458928 -8.728424e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 10 19 - CA_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.587444e-05 ; 0.434975 -4.587444e-05 6.070158e-01 8.923862e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 20 - CA_Lyso_2 CG2_Lyso_3 1 0.000000e+00 4.460981e-05 ; 0.433963 -4.460981e-05 4.457610e-01 4.748824e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 10 21 - CA_Lyso_2 CD_Lyso_3 1 0.000000e+00 7.337900e-05 ; 0.452339 -7.337900e-05 2.794703e-02 3.212456e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 10 22 - CA_Lyso_2 C_Lyso_3 1 0.000000e+00 1.172371e-05 ; 0.388230 -1.172371e-05 1.000000e+00 9.999956e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 23 - CA_Lyso_2 O_Lyso_3 1 0.000000e+00 7.835663e-05 ; 0.454820 -7.835663e-05 2.078021e-02 7.674063e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 10 24 - CA_Lyso_2 N_Lyso_4 1 0.000000e+00 4.313909e-06 ; 0.357195 -4.313909e-06 1.000000e+00 5.179587e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 10 25 - CA_Lyso_2 CA_Lyso_4 1 0.000000e+00 2.706642e-05 ; 0.416264 -2.706642e-05 1.000000e+00 5.082202e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 10 26 - CA_Lyso_2 CB_Lyso_4 1 7.129439e-03 1.431140e-04 ; 0.521320 8.879094e-02 8.027416e-01 1.428020e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 27 - CA_Lyso_2 CG_Lyso_4 1 0.000000e+00 9.692232e-06 ; 0.382122 -9.692232e-06 2.479775e-04 2.236516e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 28 - CA_Lyso_2 CD1_Lyso_4 1 0.000000e+00 9.399271e-05 ; 0.461769 -9.399271e-05 1.322309e-02 6.660182e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 29 - CA_Lyso_2 CD2_Lyso_4 1 0.000000e+00 9.399271e-05 ; 0.461769 -9.399271e-05 1.322309e-02 6.660182e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 30 - CA_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.336213e-05 ; 0.392485 -1.336213e-05 2.156150e-04 6.990988e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 31 - CA_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.336213e-05 ; 0.392485 -1.336213e-05 2.156150e-04 6.990988e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 32 - CA_Lyso_2 C_Lyso_4 1 7.651888e-03 1.134559e-04 ; 0.495652 1.290179e-01 3.802540e-01 3.093959e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 34 - CA_Lyso_2 N_Lyso_5 1 7.091999e-03 4.520036e-05 ; 0.430588 2.781861e-01 9.989422e-01 4.469432e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 10 36 - CA_Lyso_2 CA_Lyso_5 1 1.079366e-02 1.377280e-04 ; 0.483403 2.114731e-01 9.999967e-01 1.637208e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 10 37 - CA_Lyso_2 CB_Lyso_5 1 6.010196e-03 4.121541e-05 ; 0.435875 2.191077e-01 9.998945e-01 1.411188e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 38 - CA_Lyso_2 CG_Lyso_5 1 9.875798e-03 1.201657e-04 ; 0.479588 2.029102e-01 6.361511e-01 1.230209e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 39 - CA_Lyso_2 CD_Lyso_5 1 6.237683e-03 5.294941e-05 ; 0.451654 1.837069e-01 1.833603e-01 5.151060e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 40 - CA_Lyso_2 OE1_Lyso_5 1 1.937939e-03 5.484482e-06 ; 0.376096 1.711925e-01 7.970362e-02 2.855970e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 10 41 - CA_Lyso_2 OE2_Lyso_5 1 1.937939e-03 5.484482e-06 ; 0.376096 1.711925e-01 7.970362e-02 2.855970e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 10 42 - CA_Lyso_2 C_Lyso_5 1 1.295525e-02 2.005137e-04 ; 0.499210 2.092606e-01 7.868696e-02 8.720350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 10 43 - CA_Lyso_2 N_Lyso_6 1 1.314434e-02 1.316074e-04 ; 0.464255 3.281991e-01 7.949521e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 10 45 - CA_Lyso_2 CA_Lyso_6 1 3.637450e-02 9.826313e-04 ; 0.547771 3.366228e-01 9.364389e-01 5.795650e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 10 46 - CA_Lyso_2 CB_Lyso_6 1 2.161311e-02 3.461383e-04 ; 0.502060 3.373844e-01 9.504098e-01 6.814075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 47 - CA_Lyso_2 CG_Lyso_6 1 5.022790e-03 6.785405e-05 ; 0.488021 9.295102e-02 8.197207e-03 5.857175e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 10 48 - CA_Lyso_2 SD_Lyso_6 1 0.000000e+00 1.406987e-05 ; 0.394177 -1.406987e-05 1.103300e-03 1.565010e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 10 49 - CA_Lyso_2 CE_Lyso_6 1 0.000000e+00 2.778935e-05 ; 0.417180 -2.778935e-05 1.202927e-03 3.717890e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 10 50 - CA_Lyso_2 CA_Lyso_94 1 0.000000e+00 9.467241e-05 ; 0.462046 -9.467241e-05 6.046250e-05 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 10 730 - CA_Lyso_2 CG1_Lyso_94 1 0.000000e+00 4.240676e-05 ; 0.432135 -4.240676e-05 6.047500e-06 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 10 732 - CA_Lyso_2 CG2_Lyso_94 1 0.000000e+00 3.419380e-05 ; 0.424452 -3.419380e-05 6.197750e-05 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 10 733 - CA_Lyso_2 CA_Lyso_97 1 1.447455e-02 4.829708e-04 ; 0.567396 1.084500e-01 1.529310e-03 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 10 759 - CA_Lyso_2 CB_Lyso_97 1 1.409105e-01 2.356506e-03 ; 0.505694 2.106483e+00 1.348907e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 10 760 - CA_Lyso_2 CB_Lyso_158 1 0.000000e+00 4.421540e-05 ; 0.433642 -4.421540e-05 8.713250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 10 1238 - CA_Lyso_2 CG_Lyso_158 1 4.523510e-02 6.190461e-04 ; 0.489074 8.263578e-01 7.647560e-03 6.200000e-07 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1239 - CA_Lyso_2 CD1_Lyso_158 1 7.166074e-02 9.218032e-04 ; 0.484053 1.392722e+00 2.722651e-02 1.959150e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1240 - CA_Lyso_2 CD2_Lyso_158 1 1.096290e-01 1.147721e-03 ; 0.467719 2.617909e+00 4.245783e-01 2.410550e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1241 - CA_Lyso_2 NE1_Lyso_158 1 8.052352e-02 5.996798e-04 ; 0.441909 2.703125e+00 5.139636e-01 4.050850e-04 0.001403 0.001199 9.937288e-06 0.555231 True md_ensemble 10 1242 - CA_Lyso_2 CE2_Lyso_158 1 5.788585e-02 2.817490e-04 ; 0.411669 2.973189e+00 9.416597e-01 2.758425e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1243 - CA_Lyso_2 CE3_Lyso_158 1 8.782343e-02 7.661521e-04 ; 0.453716 2.516783e+00 3.384475e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1244 - CA_Lyso_2 CZ2_Lyso_158 1 1.839531e-02 2.821489e-05 ; 0.339595 2.998307e+00 9.962105e-01 1.029630e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1245 - CA_Lyso_2 CZ3_Lyso_158 1 4.516156e-02 1.771780e-04 ; 0.397137 2.877849e+00 7.604345e-01 3.031375e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1246 - CA_Lyso_2 CH2_Lyso_158 1 1.892552e-02 2.993199e-05 ; 0.341335 2.991576e+00 9.812906e-01 1.138952e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 10 1247 - CB_Lyso_2 CA_Lyso_3 1 0.000000e+00 1.709367e-05 ; 0.400623 -1.709367e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 11 18 - CB_Lyso_2 CB_Lyso_3 1 0.000000e+00 1.578675e-05 ; 0.397977 -1.578675e-05 1.000000e+00 8.829438e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 11 19 - CB_Lyso_2 CG1_Lyso_3 1 0.000000e+00 3.096534e-05 ; 0.420959 -3.096534e-05 5.425474e-01 2.404532e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 11 20 - CB_Lyso_2 CG2_Lyso_3 1 2.763656e-03 2.096325e-05 ; 0.443264 9.108550e-02 4.119596e-01 7.008669e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 11 21 - CB_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.128619e-06 ; 0.362382 -5.128619e-06 5.168732e-03 3.580559e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 11 22 - CB_Lyso_2 C_Lyso_3 1 0.000000e+00 6.158202e-06 ; 0.367949 -6.158202e-06 9.992684e-01 6.608346e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 23 - CB_Lyso_2 N_Lyso_4 1 1.671325e-03 6.130781e-06 ; 0.392714 1.139058e-01 9.993829e-01 1.090925e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 11 25 - CB_Lyso_2 CA_Lyso_4 1 4.332153e-03 5.128342e-05 ; 0.477396 9.148936e-02 9.995096e-01 1.687164e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 11 26 - CB_Lyso_2 CB_Lyso_4 1 5.042445e-03 5.340661e-05 ; 0.468625 1.190220e-01 9.355599e-01 9.245446e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 11 27 - CB_Lyso_2 CG_Lyso_4 1 0.000000e+00 1.559955e-05 ; 0.397581 -1.559955e-05 1.695912e-02 2.369532e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 28 - CB_Lyso_2 CD1_Lyso_4 1 0.000000e+00 1.532701e-05 ; 0.396998 -1.532701e-05 5.696516e-02 5.441208e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 29 - CB_Lyso_2 CD2_Lyso_4 1 0.000000e+00 1.532701e-05 ; 0.396998 -1.532701e-05 5.696516e-02 5.441208e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 30 - CB_Lyso_2 CE1_Lyso_4 1 0.000000e+00 7.080909e-05 ; 0.450997 -7.080909e-05 1.289338e-02 6.919810e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 31 - CB_Lyso_2 CE2_Lyso_4 1 0.000000e+00 7.080909e-05 ; 0.450997 -7.080909e-05 1.289338e-02 6.919810e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 32 - CB_Lyso_2 CZ_Lyso_4 1 0.000000e+00 8.996389e-06 ; 0.379757 -8.996389e-06 8.774750e-05 6.309066e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 33 - CB_Lyso_2 C_Lyso_4 1 0.000000e+00 2.744909e-06 ; 0.343989 -2.744909e-06 4.093605e-03 3.168048e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 34 - CB_Lyso_2 N_Lyso_5 1 6.802228e-03 4.837243e-05 ; 0.438522 2.391357e-01 6.645863e-01 6.353967e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 11 36 - CB_Lyso_2 CA_Lyso_5 1 1.388103e-02 2.599973e-04 ; 0.515337 1.852742e-01 9.176586e-01 2.500556e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 11 37 - CB_Lyso_2 CB_Lyso_5 1 8.488285e-03 8.837259e-05 ; 0.467286 2.038273e-01 9.119389e-01 1.732366e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 11 38 - CB_Lyso_2 CG_Lyso_5 1 6.755215e-03 7.057269e-05 ; 0.467555 1.616522e-01 4.366785e-01 1.883672e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 11 39 - CB_Lyso_2 CD_Lyso_5 1 3.621426e-03 2.455082e-05 ; 0.435042 1.335467e-01 1.312171e-01 9.776543e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 40 - CB_Lyso_2 OE1_Lyso_5 1 1.331046e-03 3.563513e-06 ; 0.372633 1.242933e-01 5.065297e-02 4.517992e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 11 41 - CB_Lyso_2 OE2_Lyso_5 1 1.331046e-03 3.563513e-06 ; 0.372633 1.242933e-01 5.065297e-02 4.517992e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 11 42 - CB_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.253835e-05 ; 0.409962 -2.253835e-05 6.432000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 11 496 - CB_Lyso_2 CD_Lyso_64 1 0.000000e+00 7.638461e-06 ; 0.374614 -7.638461e-06 3.446175e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 11 497 - CB_Lyso_2 OE1_Lyso_64 1 0.000000e+00 1.665913e-06 ; 0.329967 -1.665913e-06 1.170580e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 11 498 - CB_Lyso_2 OE2_Lyso_64 1 0.000000e+00 1.665913e-06 ; 0.329967 -1.665913e-06 1.170580e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 11 499 - CB_Lyso_2 CB_Lyso_97 1 0.000000e+00 1.980386e-05 ; 0.405567 -1.980386e-05 9.512500e-06 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 11 760 - CB_Lyso_2 CD2_Lyso_158 1 0.000000e+00 9.795779e-06 ; 0.382460 -9.795779e-06 3.036500e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 11 1241 - CB_Lyso_2 CE2_Lyso_158 1 3.724755e-02 3.575306e-04 ; 0.461002 9.701124e-01 1.055594e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 11 1243 - CB_Lyso_2 CZ2_Lyso_158 1 7.724957e-02 5.883350e-04 ; 0.443562 2.535756e+00 3.531553e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 11 1245 - CB_Lyso_2 CZ3_Lyso_158 1 3.261596e-02 3.046883e-04 ; 0.458921 8.728602e-01 8.487940e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 11 1246 - CB_Lyso_2 CH2_Lyso_158 1 7.067649e-02 5.502545e-04 ; 0.445193 2.269480e+00 1.943980e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 11 1247 - CG_Lyso_2 O_Lyso_2 1 0.000000e+00 3.233403e-06 ; 0.348716 -3.233403e-06 9.991844e-01 6.580032e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 12 16 - CG_Lyso_2 N_Lyso_3 1 0.000000e+00 1.999436e-06 ; 0.335024 -1.999436e-06 1.000000e+00 7.692800e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 12 17 - CG_Lyso_2 CA_Lyso_3 1 0.000000e+00 1.164712e-05 ; 0.388018 -1.164712e-05 1.000000e+00 3.726137e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 12 18 - CG_Lyso_2 CB_Lyso_3 1 0.000000e+00 2.242130e-05 ; 0.409784 -2.242130e-05 3.336886e-01 9.628356e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 12 19 - CG_Lyso_2 CG1_Lyso_3 1 0.000000e+00 5.098085e-06 ; 0.362202 -5.098085e-06 1.211820e-03 4.281293e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 12 20 - CG_Lyso_2 CG2_Lyso_3 1 2.050294e-03 1.191169e-05 ; 0.423994 8.822646e-02 9.442223e-02 1.698243e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 12 21 - CG_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.463487e-06 ; 0.364297 -5.463487e-06 8.847500e-06 8.401848e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 12 22 - CG_Lyso_2 C_Lyso_3 1 2.023337e-03 1.036132e-05 ; 0.415169 9.877821e-02 8.709037e-01 1.275810e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 23 - CG_Lyso_2 N_Lyso_4 1 1.400539e-03 2.408084e-06 ; 0.346122 2.036379e-01 9.963497e-01 1.899700e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 12 25 - CG_Lyso_2 CA_Lyso_4 1 2.806057e-03 1.156000e-05 ; 0.400384 1.702846e-01 9.983584e-01 3.641072e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 12 26 - CG_Lyso_2 CB_Lyso_4 1 1.781288e-03 4.498606e-06 ; 0.369026 1.763317e-01 9.979751e-01 3.235897e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 12 27 - CG_Lyso_2 CG_Lyso_4 1 3.990019e-03 1.968699e-05 ; 0.412605 2.021672e-01 1.384634e-01 2.716620e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 28 - CG_Lyso_2 CD1_Lyso_4 1 8.006546e-04 1.626186e-06 ; 0.355867 9.855082e-02 9.640046e-02 1.418454e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 29 - CG_Lyso_2 CD2_Lyso_4 1 8.006546e-04 1.626186e-06 ; 0.355867 9.855082e-02 9.640046e-02 1.418454e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 30 - CG_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.622352e-05 ; 0.398883 -1.622352e-05 1.726616e-02 1.917968e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 31 - CG_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.622352e-05 ; 0.398883 -1.622352e-05 1.726616e-02 1.917968e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 32 - CG_Lyso_2 C_Lyso_4 1 5.730761e-03 3.239333e-05 ; 0.422060 2.534597e-01 7.578039e-01 5.483830e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 34 - CG_Lyso_2 N_Lyso_5 1 2.792759e-03 5.745788e-06 ; 0.356631 3.393575e-01 9.875835e-01 4.203725e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 12 36 - CG_Lyso_2 CA_Lyso_5 1 7.291836e-03 4.892028e-05 ; 0.434286 2.717221e-01 9.852138e-01 4.998407e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 12 37 - CG_Lyso_2 CB_Lyso_5 1 3.286938e-03 1.007763e-05 ; 0.381149 2.680184e-01 9.840032e-01 5.365072e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 12 38 - CG_Lyso_2 CG_Lyso_5 1 2.081667e-03 4.692435e-06 ; 0.362102 2.308682e-01 5.352226e-01 6.009630e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 12 39 - CG_Lyso_2 CD_Lyso_5 1 1.584484e-03 2.905472e-06 ; 0.349855 2.160226e-01 2.223232e-01 3.331725e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 40 - CG_Lyso_2 OE1_Lyso_5 1 7.689898e-04 8.216929e-07 ; 0.319741 1.799168e-01 9.942255e-02 3.006657e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 12 41 - CG_Lyso_2 OE2_Lyso_5 1 7.689898e-04 8.216929e-07 ; 0.319741 1.799168e-01 9.942255e-02 3.006657e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 12 42 - CG_Lyso_2 NH1_Lyso_8 1 0.000000e+00 2.228609e-06 ; 0.338067 -2.228609e-06 5.715250e-05 4.471750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 12 68 - CG_Lyso_2 NH2_Lyso_8 1 0.000000e+00 2.228609e-06 ; 0.338067 -2.228609e-06 5.715250e-05 4.471750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 12 69 - CG_Lyso_2 CB_Lyso_64 1 0.000000e+00 1.195107e-05 ; 0.388852 -1.195107e-05 3.822500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 12 495 - CG_Lyso_2 CD_Lyso_64 1 3.314858e-03 1.841856e-05 ; 0.420854 1.491469e-01 2.444789e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 12 497 - CG_Lyso_2 OE1_Lyso_64 1 1.244376e-03 2.087931e-06 ; 0.344715 1.854075e-01 4.948378e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 12 498 - CG_Lyso_2 OE2_Lyso_64 1 1.244376e-03 2.087931e-06 ; 0.344715 1.854075e-01 4.948378e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 12 499 - CG_Lyso_2 OD1_Lyso_68 1 0.000000e+00 1.547036e-06 ; 0.327938 -1.547036e-06 4.250000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 12 534 - CG_Lyso_2 ND2_Lyso_68 1 0.000000e+00 4.930650e-06 ; 0.361195 -4.930650e-06 3.542500e-06 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 12 535 - CG_Lyso_2 CB_Lyso_97 1 0.000000e+00 6.630504e-06 ; 0.370222 -6.630504e-06 7.977000e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 12 760 - CG_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 2.954563e-06 ; 0.346105 -2.954563e-06 4.772200e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 12 1245 - CG_Lyso_2 CH2_Lyso_158 1 0.000000e+00 3.106755e-06 ; 0.347557 -3.106755e-06 3.218375e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 12 1247 - OD1_Lyso_2 OD1_Lyso_2 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 13 - OD1_Lyso_2 C_Lyso_2 1 0.000000e+00 1.922764e-07 ; 0.275630 -1.922764e-07 9.999982e-01 6.370809e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 15 - OD1_Lyso_2 O_Lyso_2 1 0.000000e+00 7.251179e-07 ; 0.307870 -7.251179e-07 1.000000e+00 4.967695e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 13 16 - OD1_Lyso_2 N_Lyso_3 1 1.883586e-04 1.155356e-07 ; 0.291489 7.677064e-02 9.955608e-01 2.237371e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 17 - OD1_Lyso_2 CA_Lyso_3 1 1.040938e-03 3.137702e-06 ; 0.380071 8.633327e-02 9.920769e-01 1.851224e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 13 18 - OD1_Lyso_2 CB_Lyso_3 1 0.000000e+00 5.615116e-06 ; 0.365129 -5.615116e-06 1.052639e-01 5.180393e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 13 19 - OD1_Lyso_2 CG1_Lyso_3 1 0.000000e+00 2.732784e-06 ; 0.343862 -2.732784e-06 2.537750e-04 3.295519e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 13 20 - OD1_Lyso_2 CG2_Lyso_3 1 0.000000e+00 1.685042e-06 ; 0.330281 -1.685042e-06 5.168419e-02 1.412183e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 13 21 - OD1_Lyso_2 C_Lyso_3 1 9.457540e-04 1.664317e-06 ; 0.347464 1.343570e-01 9.177950e-01 6.731281e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 23 - OD1_Lyso_2 O_Lyso_3 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.807995e-01 1.732410e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 13 24 - OD1_Lyso_2 N_Lyso_4 1 2.968536e-04 1.050227e-07 ; 0.265944 2.097691e-01 9.932217e-01 1.680898e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 25 - OD1_Lyso_2 CA_Lyso_4 1 6.884170e-04 6.692487e-07 ; 0.314743 1.770336e-01 9.962439e-01 3.186495e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 13 26 - OD1_Lyso_2 CB_Lyso_4 1 5.855986e-04 4.497297e-07 ; 0.302616 1.906288e-01 9.959850e-01 2.445616e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 13 27 - OD1_Lyso_2 CG_Lyso_4 1 1.485138e-03 2.730924e-06 ; 0.350018 2.019129e-01 3.578080e-01 7.054910e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 28 - OD1_Lyso_2 CD1_Lyso_4 1 4.747850e-04 4.144445e-07 ; 0.309145 1.359777e-01 1.590798e-01 1.130526e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 29 - OD1_Lyso_2 CD2_Lyso_4 1 4.747850e-04 4.144445e-07 ; 0.309145 1.359777e-01 1.590798e-01 1.130526e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 30 - OD1_Lyso_2 CE1_Lyso_4 1 0.000000e+00 8.891128e-06 ; 0.379385 -8.891128e-06 7.375767e-03 1.255750e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 31 - OD1_Lyso_2 CE2_Lyso_4 1 0.000000e+00 8.891128e-06 ; 0.379385 -8.891128e-06 7.375767e-03 1.255750e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 32 - OD1_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.120790e-06 ; 0.319247 -1.120790e-06 2.221250e-05 1.030704e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 33 - OD1_Lyso_2 C_Lyso_4 1 1.217410e-03 1.413068e-06 ; 0.324181 2.622108e-01 9.857156e-01 6.016935e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 34 - OD1_Lyso_2 O_Lyso_4 1 4.257612e-03 2.640320e-05 ; 0.428629 1.716388e-01 6.546541e-01 2.325509e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 13 35 - OD1_Lyso_2 N_Lyso_5 1 3.198906e-04 7.533537e-08 ; 0.248504 3.395816e-01 9.918963e-01 1.110132e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 36 - OD1_Lyso_2 CA_Lyso_5 1 1.654208e-03 2.289160e-06 ; 0.333822 2.988436e-01 9.843387e-01 2.947160e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 13 37 - OD1_Lyso_2 CB_Lyso_5 1 8.412263e-04 5.938506e-07 ; 0.298397 2.979124e-01 9.774133e-01 2.979900e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 13 38 - OD1_Lyso_2 CG_Lyso_5 1 7.530093e-04 5.299774e-07 ; 0.298247 2.674751e-01 6.530161e-01 3.598245e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 13 39 - OD1_Lyso_2 CD_Lyso_5 1 9.066530e-04 8.065712e-07 ; 0.310123 2.547883e-01 2.426858e-01 1.711400e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 40 - OD1_Lyso_2 OE1_Lyso_5 1 8.922941e-04 9.986934e-07 ; 0.322221 1.993076e-01 2.732668e-01 5.668000e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 13 41 - OD1_Lyso_2 OE2_Lyso_5 1 8.922941e-04 9.986934e-07 ; 0.322221 1.993076e-01 2.732668e-01 5.668000e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 13 42 - OD1_Lyso_2 C_Lyso_5 1 1.629497e-03 6.484865e-06 ; 0.398084 1.023638e-01 9.843670e-03 4.807500e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 43 - OD1_Lyso_2 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 44 - OD1_Lyso_2 N_Lyso_6 1 0.000000e+00 5.714949e-07 ; 0.301822 -5.714949e-07 3.810125e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 45 - OD1_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 52 - OD1_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 60 - OD1_Lyso_2 CZ_Lyso_8 1 0.000000e+00 1.704171e-06 ; 0.330592 -1.704171e-06 1.210000e-06 2.921225e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 67 - OD1_Lyso_2 NH1_Lyso_8 1 0.000000e+00 5.214252e-07 ; 0.299525 -5.214252e-07 7.594325e-04 7.229050e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 68 - OD1_Lyso_2 NH2_Lyso_8 1 0.000000e+00 5.214252e-07 ; 0.299525 -5.214252e-07 7.594325e-04 7.229050e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 13 69 - OD1_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 71 - OD1_Lyso_2 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 79 - OD1_Lyso_2 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 84 - OD1_Lyso_2 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 85 - OD1_Lyso_2 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 87 - OD1_Lyso_2 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 93 - OD1_Lyso_2 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 94 - OD1_Lyso_2 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 96 - OD1_Lyso_2 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 100 - OD1_Lyso_2 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 108 - OD1_Lyso_2 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 119 - OD1_Lyso_2 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 127 - OD1_Lyso_2 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 136 - OD1_Lyso_2 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 144 - OD1_Lyso_2 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 156 - OD1_Lyso_2 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 165 - OD1_Lyso_2 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 170 - OD1_Lyso_2 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 171 - OD1_Lyso_2 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 173 - OD1_Lyso_2 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 180 - OD1_Lyso_2 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 186 - OD1_Lyso_2 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 187 - OD1_Lyso_2 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 189 - OD1_Lyso_2 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 193 - OD1_Lyso_2 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 205 - OD1_Lyso_2 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 217 - OD1_Lyso_2 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 224 - OD1_Lyso_2 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 232 - OD1_Lyso_2 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 236 - OD1_Lyso_2 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 244 - OD1_Lyso_2 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 248 - OD1_Lyso_2 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 258 - OD1_Lyso_2 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 266 - OD1_Lyso_2 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 274 - OD1_Lyso_2 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 281 - OD1_Lyso_2 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 290 - OD1_Lyso_2 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 296 - OD1_Lyso_2 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 303 - OD1_Lyso_2 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 309 - OD1_Lyso_2 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 317 - OD1_Lyso_2 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 322 - OD1_Lyso_2 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 325 - OD1_Lyso_2 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 330 - OD1_Lyso_2 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 335 - OD1_Lyso_2 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 344 - OD1_Lyso_2 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 350 - OD1_Lyso_2 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 356 - OD1_Lyso_2 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 357 - OD1_Lyso_2 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 359 - OD1_Lyso_2 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 367 - OD1_Lyso_2 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 372 - OD1_Lyso_2 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 373 - OD1_Lyso_2 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 375 - OD1_Lyso_2 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 384 - OD1_Lyso_2 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 389 - OD1_Lyso_2 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 397 - OD1_Lyso_2 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 401 - OD1_Lyso_2 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 412 - OD1_Lyso_2 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 417 - OD1_Lyso_2 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 420 - OD1_Lyso_2 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 427 - OD1_Lyso_2 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 432 - OD1_Lyso_2 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 435 - OD1_Lyso_2 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 439 - OD1_Lyso_2 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 446 - OD1_Lyso_2 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 454 - OD1_Lyso_2 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 461 - OD1_Lyso_2 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 470 - OD1_Lyso_2 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 475 - OD1_Lyso_2 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 476 - OD1_Lyso_2 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 478 - OD1_Lyso_2 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 484 - OD1_Lyso_2 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 485 - OD1_Lyso_2 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 487 - OD1_Lyso_2 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 492 - OD1_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.733374e-06 ; 0.343868 -2.733374e-06 1.277325e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 13 496 - OD1_Lyso_2 OE1_Lyso_64 1 1.990147e-03 4.511558e-06 ; 0.362443 2.194743e-01 9.597498e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 13 498 - OD1_Lyso_2 OE2_Lyso_64 1 1.990147e-03 4.511558e-06 ; 0.362443 2.194743e-01 9.597498e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 13 499 - OD1_Lyso_2 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 501 - OD1_Lyso_2 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 510 - OD1_Lyso_2 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 518 - OD1_Lyso_2 CE1_Lyso_67 1 0.000000e+00 1.662752e-06 ; 0.329915 -1.662752e-06 1.685000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 525 - OD1_Lyso_2 CE2_Lyso_67 1 0.000000e+00 1.662752e-06 ; 0.329915 -1.662752e-06 1.685000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 13 526 - OD1_Lyso_2 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 529 - OD1_Lyso_2 OD1_Lyso_68 1 0.000000e+00 4.131387e-06 ; 0.355911 -4.131387e-06 1.111325e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 13 534 - OD1_Lyso_2 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 537 - OD1_Lyso_2 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 543 - OD1_Lyso_2 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 546 - OD1_Lyso_2 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 551 - OD1_Lyso_2 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 552 - OD1_Lyso_2 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 554 - OD1_Lyso_2 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 561 - OD1_Lyso_2 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 566 - OD1_Lyso_2 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 567 - OD1_Lyso_2 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 569 - OD1_Lyso_2 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 574 - OD1_Lyso_2 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 579 - OD1_Lyso_2 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 586 - OD1_Lyso_2 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 597 - OD1_Lyso_2 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 601 - OD1_Lyso_2 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 609 - OD1_Lyso_2 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 617 - OD1_Lyso_2 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 628 - OD1_Lyso_2 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 633 - OD1_Lyso_2 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 636 - OD1_Lyso_2 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 641 - OD1_Lyso_2 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 650 - OD1_Lyso_2 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 658 - OD1_Lyso_2 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 667 - OD1_Lyso_2 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 674 - OD1_Lyso_2 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 681 - OD1_Lyso_2 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 693 - OD1_Lyso_2 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 698 - OD1_Lyso_2 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 699 - OD1_Lyso_2 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 701 - OD1_Lyso_2 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 707 - OD1_Lyso_2 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 715 - OD1_Lyso_2 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 720 - OD1_Lyso_2 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 721 - OD1_Lyso_2 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 723 - OD1_Lyso_2 O_Lyso_93 1 0.000000e+00 4.565366e-06 ; 0.358886 -4.565366e-06 3.586750e-05 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 13 728 - OD1_Lyso_2 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 735 - OD1_Lyso_2 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 746 - OD1_Lyso_2 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 757 - OD1_Lyso_2 CA_Lyso_97 1 0.000000e+00 6.131080e-06 ; 0.367814 -6.131080e-06 4.876250e-05 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 13 759 - OD1_Lyso_2 CB_Lyso_97 1 0.000000e+00 1.778912e-06 ; 0.331777 -1.778912e-06 3.507025e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 13 760 - OD1_Lyso_2 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 762 - OD1_Lyso_2 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 767 - OD1_Lyso_2 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 772 - OD1_Lyso_2 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 780 - OD1_Lyso_2 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 785 - OD1_Lyso_2 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 788 - OD1_Lyso_2 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 796 - OD1_Lyso_2 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 803 - OD1_Lyso_2 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 814 - OD1_Lyso_2 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 820 - OD1_Lyso_2 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 823 - OD1_Lyso_2 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 831 - OD1_Lyso_2 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 835 - OD1_Lyso_2 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 841 - OD1_Lyso_2 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 842 - OD1_Lyso_2 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 844 - OD1_Lyso_2 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 851 - OD1_Lyso_2 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 855 - OD1_Lyso_2 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 862 - OD1_Lyso_2 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 867 - OD1_Lyso_2 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 871 - OD1_Lyso_2 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 882 - OD1_Lyso_2 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 889 - OD1_Lyso_2 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 894 - OD1_Lyso_2 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 897 - OD1_Lyso_2 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 903 - OD1_Lyso_2 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 911 - OD1_Lyso_2 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 922 - OD1_Lyso_2 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 930 - OD1_Lyso_2 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 938 - OD1_Lyso_2 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 944 - OD1_Lyso_2 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 947 - OD1_Lyso_2 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 953 - OD1_Lyso_2 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 956 - OD1_Lyso_2 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 965 - OD1_Lyso_2 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 976 - OD1_Lyso_2 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 990 - OD1_Lyso_2 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 995 - OD1_Lyso_2 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 996 - OD1_Lyso_2 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 998 - OD1_Lyso_2 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1004 - OD1_Lyso_2 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1005 - OD1_Lyso_2 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1007 - OD1_Lyso_2 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1012 - OD1_Lyso_2 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1017 - OD1_Lyso_2 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1024 - OD1_Lyso_2 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1029 - OD1_Lyso_2 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1032 - OD1_Lyso_2 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1040 - OD1_Lyso_2 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1045 - OD1_Lyso_2 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1054 - OD1_Lyso_2 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1060 - OD1_Lyso_2 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1071 - OD1_Lyso_2 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1085 - OD1_Lyso_2 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1097 - OD1_Lyso_2 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1102 - OD1_Lyso_2 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1105 - OD1_Lyso_2 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1111 - OD1_Lyso_2 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1114 - OD1_Lyso_2 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1121 - OD1_Lyso_2 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1128 - OD1_Lyso_2 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1133 - OD1_Lyso_2 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1136 - OD1_Lyso_2 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1147 - OD1_Lyso_2 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1152 - OD1_Lyso_2 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1161 - OD1_Lyso_2 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1172 - OD1_Lyso_2 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1179 - OD1_Lyso_2 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1187 - OD1_Lyso_2 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1194 - OD1_Lyso_2 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1201 - OD1_Lyso_2 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1206 - OD1_Lyso_2 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1217 - OD1_Lyso_2 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1224 - OD1_Lyso_2 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1228 - OD1_Lyso_2 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1235 - OD1_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 9.352864e-07 ; 0.314470 -9.352864e-07 4.968025e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 13 1245 - OD1_Lyso_2 CH2_Lyso_158 1 0.000000e+00 9.660030e-07 ; 0.315318 -9.660030e-07 3.869725e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 13 1247 - OD1_Lyso_2 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1249 - OD1_Lyso_2 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1254 - OD1_Lyso_2 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1255 - OD1_Lyso_2 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1257 - OD1_Lyso_2 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1262 - OD1_Lyso_2 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 13 1274 - OD1_Lyso_2 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1283 - OD1_Lyso_2 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 13 1284 - ND2_Lyso_2 C_Lyso_2 1 0.000000e+00 1.671739e-05 ; 0.399881 -1.671739e-05 9.999990e-01 9.335771e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 15 - ND2_Lyso_2 O_Lyso_2 1 0.000000e+00 1.227433e-05 ; 0.389717 -1.227433e-05 8.724006e-02 2.191072e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 14 16 - ND2_Lyso_2 N_Lyso_3 1 0.000000e+00 1.537927e-05 ; 0.397110 -1.537927e-05 3.185968e-01 3.253112e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 14 17 - ND2_Lyso_2 CA_Lyso_3 1 0.000000e+00 6.322395e-05 ; 0.446759 -6.322395e-05 2.080696e-01 2.325212e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 14 18 - ND2_Lyso_2 CB_Lyso_3 1 0.000000e+00 5.651588e-05 ; 0.442603 -5.651588e-05 6.962462e-03 7.033722e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 14 19 - ND2_Lyso_2 CG1_Lyso_3 1 0.000000e+00 1.026368e-05 ; 0.383951 -1.026368e-05 1.327525e-04 3.765128e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 20 - ND2_Lyso_2 CG2_Lyso_3 1 0.000000e+00 5.628693e-06 ; 0.365203 -5.628693e-06 9.665412e-03 1.384939e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 14 21 - ND2_Lyso_2 C_Lyso_3 1 0.000000e+00 2.124891e-05 ; 0.407954 -2.124891e-05 1.450229e-02 9.047083e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 23 - ND2_Lyso_2 N_Lyso_4 1 1.258379e-03 2.712347e-06 ; 0.359409 1.459545e-01 3.628388e-01 2.123855e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 14 25 - ND2_Lyso_2 CA_Lyso_4 1 3.824629e-03 2.531521e-05 ; 0.433310 1.444566e-01 8.885940e-01 5.355063e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 14 26 - ND2_Lyso_2 CB_Lyso_4 1 1.384241e-03 2.896021e-06 ; 0.357628 1.654100e-01 9.284729e-01 3.722872e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 27 - ND2_Lyso_2 CG_Lyso_4 1 2.454131e-03 1.122300e-05 ; 0.407413 1.341610e-01 1.744789e-01 1.284548e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 28 - ND2_Lyso_2 CD1_Lyso_4 1 7.291264e-04 1.313599e-06 ; 0.348827 1.011772e-01 1.384833e-01 1.936215e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 29 - ND2_Lyso_2 CD2_Lyso_4 1 7.291264e-04 1.313599e-06 ; 0.348827 1.011772e-01 1.384833e-01 1.936215e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 30 - ND2_Lyso_2 CE1_Lyso_4 1 0.000000e+00 3.646635e-05 ; 0.426734 -3.646635e-05 2.205384e-02 2.372418e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 31 - ND2_Lyso_2 CE2_Lyso_4 1 0.000000e+00 3.646635e-05 ; 0.426734 -3.646635e-05 2.205384e-02 2.372418e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 32 - ND2_Lyso_2 CZ_Lyso_4 1 0.000000e+00 3.727760e-06 ; 0.352875 -3.727760e-06 9.948250e-05 2.367252e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 33 - ND2_Lyso_2 C_Lyso_4 1 0.000000e+00 7.292600e-06 ; 0.373170 -7.292600e-06 3.040675e-02 1.091511e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 34 - ND2_Lyso_2 N_Lyso_5 1 1.927196e-03 3.456066e-06 ; 0.348559 2.686642e-01 3.278305e-01 1.765120e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 14 36 - ND2_Lyso_2 CA_Lyso_5 1 6.266794e-03 5.153751e-05 ; 0.449276 1.905055e-01 4.314352e-01 1.061922e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 14 37 - ND2_Lyso_2 CB_Lyso_5 1 2.125164e-03 5.010703e-06 ; 0.364825 2.253338e-01 6.037630e-01 7.549487e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 38 - ND2_Lyso_2 CG_Lyso_5 1 1.276101e-03 1.957726e-06 ; 0.339608 2.079496e-01 5.198728e-01 9.115023e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 39 - ND2_Lyso_2 CD_Lyso_5 1 6.334238e-04 5.647763e-07 ; 0.310239 1.776038e-01 2.323152e-01 7.348680e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 40 - ND2_Lyso_2 OE1_Lyso_5 1 2.371304e-04 8.709998e-08 ; 0.267612 1.613974e-01 1.196257e-01 5.185850e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 14 41 - ND2_Lyso_2 OE2_Lyso_5 1 2.371304e-04 8.709998e-08 ; 0.267612 1.613974e-01 1.196257e-01 5.185850e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 14 42 - ND2_Lyso_2 C_Lyso_5 1 0.000000e+00 3.894745e-06 ; 0.354166 -3.894745e-06 4.948500e-05 2.501550e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 43 - ND2_Lyso_2 NH1_Lyso_8 1 0.000000e+00 1.962380e-06 ; 0.334502 -1.962380e-06 1.828775e-04 6.679800e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 14 68 - ND2_Lyso_2 NH2_Lyso_8 1 0.000000e+00 1.962380e-06 ; 0.334502 -1.962380e-06 1.828775e-04 6.679800e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 14 69 - ND2_Lyso_2 NZ_Lyso_60 1 0.000000e+00 4.032646e-06 ; 0.355194 -4.032646e-06 3.467000e-05 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 14 468 - ND2_Lyso_2 CB_Lyso_64 1 0.000000e+00 7.829653e-06 ; 0.375386 -7.829653e-06 2.812000e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 495 - ND2_Lyso_2 CG_Lyso_64 1 5.557438e-03 3.459956e-05 ; 0.428910 2.231612e-01 1.031083e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 14 496 - ND2_Lyso_2 CD_Lyso_64 1 2.314458e-03 4.979607e-06 ; 0.359300 2.689326e-01 2.510928e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 497 - ND2_Lyso_2 OE1_Lyso_64 1 3.426463e-04 1.109149e-07 ; 0.262034 2.646319e-01 2.309481e-01 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 14 498 - ND2_Lyso_2 OE2_Lyso_64 1 3.426463e-04 1.109149e-07 ; 0.262034 2.646319e-01 2.309481e-01 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 14 499 - ND2_Lyso_2 CE1_Lyso_67 1 0.000000e+00 4.448723e-06 ; 0.358113 -4.448723e-06 1.208000e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 525 - ND2_Lyso_2 CE2_Lyso_67 1 0.000000e+00 4.448723e-06 ; 0.358113 -4.448723e-06 1.208000e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 526 - ND2_Lyso_2 CG_Lyso_68 1 0.000000e+00 3.398972e-06 ; 0.350170 -3.398972e-06 1.747975e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 14 533 - ND2_Lyso_2 OD1_Lyso_68 1 0.000000e+00 9.579137e-07 ; 0.315097 -9.579137e-07 4.703150e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 14 534 - ND2_Lyso_2 ND2_Lyso_68 1 0.000000e+00 2.853123e-06 ; 0.345099 -2.853123e-06 6.990175e-04 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 14 535 - ND2_Lyso_2 CB_Lyso_93 1 0.000000e+00 7.341167e-06 ; 0.373377 -7.341167e-06 2.887250e-05 0.000000e+00 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 14 726 - ND2_Lyso_2 CE2_Lyso_158 1 0.000000e+00 4.717212e-06 ; 0.359866 -4.717212e-06 4.952500e-06 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 14 1243 - ND2_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 3.476236e-06 ; 0.350827 -3.476236e-06 1.231625e-04 2.307000e-05 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 14 1245 - ND2_Lyso_2 CH2_Lyso_158 1 0.000000e+00 3.699181e-06 ; 0.352649 -3.699181e-06 6.914250e-05 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 14 1247 - C_Lyso_2 CG1_Lyso_3 1 0.000000e+00 2.283246e-05 ; 0.410405 -2.283246e-05 9.994239e-01 9.996999e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 20 - C_Lyso_2 CG2_Lyso_3 1 0.000000e+00 2.418799e-05 ; 0.412382 -2.418799e-05 9.947717e-01 9.785707e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 15 21 - C_Lyso_2 CD_Lyso_3 1 0.000000e+00 3.027712e-05 ; 0.420171 -3.027712e-05 7.552700e-02 3.578634e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 15 22 - C_Lyso_2 O_Lyso_3 1 0.000000e+00 4.652946e-06 ; 0.359455 -4.652946e-06 9.999995e-01 9.520470e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 15 24 - C_Lyso_2 N_Lyso_4 1 0.000000e+00 9.362338e-07 ; 0.314496 -9.362338e-07 9.999891e-01 9.850435e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 15 25 - C_Lyso_2 CA_Lyso_4 1 0.000000e+00 4.254428e-06 ; 0.356782 -4.254428e-06 9.999992e-01 8.945874e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 15 26 - C_Lyso_2 CB_Lyso_4 1 0.000000e+00 1.559054e-05 ; 0.397562 -1.559054e-05 7.342149e-01 2.445387e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 27 - C_Lyso_2 CG_Lyso_4 1 0.000000e+00 5.503090e-06 ; 0.364517 -5.503090e-06 7.000000e-08 5.290802e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 28 - C_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.259442e-06 ; 0.338454 -2.259442e-06 9.414525e-04 9.995342e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 29 - C_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.259442e-06 ; 0.338454 -2.259442e-06 9.414525e-04 9.995342e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 30 - C_Lyso_2 C_Lyso_4 1 3.269688e-03 1.593799e-05 ; 0.411770 1.676947e-01 9.833759e-01 3.771676e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 34 - C_Lyso_2 N_Lyso_5 1 1.836788e-03 3.425805e-06 ; 0.350847 2.462041e-01 9.999982e-01 8.332975e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 15 36 - C_Lyso_2 CA_Lyso_5 1 4.684470e-03 2.391379e-05 ; 0.414952 2.294101e-01 9.999964e-01 1.155114e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 15 37 - C_Lyso_2 CB_Lyso_5 1 4.446390e-03 1.969148e-05 ; 0.405240 2.510017e-01 9.971233e-01 7.568920e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 38 - C_Lyso_2 CG_Lyso_5 1 6.147800e-03 5.585575e-05 ; 0.456799 1.691654e-01 2.151723e-01 8.020112e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 39 - C_Lyso_2 CD_Lyso_5 1 0.000000e+00 2.890981e-06 ; 0.345478 -2.890981e-06 7.746175e-04 1.630005e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 40 - C_Lyso_2 OE1_Lyso_5 1 0.000000e+00 7.376131e-07 ; 0.308309 -7.376131e-07 6.856575e-04 2.339975e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 15 41 - C_Lyso_2 OE2_Lyso_5 1 0.000000e+00 7.376131e-07 ; 0.308309 -7.376131e-07 6.856575e-04 2.339975e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 15 42 - C_Lyso_2 C_Lyso_5 1 7.975267e-03 4.980059e-05 ; 0.429123 3.192979e-01 6.686057e-01 9.822250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 15 43 - C_Lyso_2 N_Lyso_6 1 3.109322e-03 7.109075e-06 ; 0.362959 3.399840e-01 9.996883e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 15 45 - C_Lyso_2 CA_Lyso_6 1 9.412135e-03 6.514202e-05 ; 0.436545 3.399814e-01 9.996375e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 15 46 - C_Lyso_2 CB_Lyso_6 1 4.298043e-03 1.358399e-05 ; 0.383083 3.399807e-01 9.996244e-01 3.965675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 47 - C_Lyso_2 CG_Lyso_6 1 5.272296e-03 3.084411e-05 ; 0.424485 2.253032e-01 1.074937e-01 3.037550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 15 48 - C_Lyso_2 CA_Lyso_97 1 0.000000e+00 1.378418e-05 ; 0.393503 -1.378418e-05 8.222450e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 15 759 - C_Lyso_2 CB_Lyso_97 1 5.242723e-02 3.675472e-04 ; 0.437481 1.869566e+00 7.930408e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 15 760 - C_Lyso_2 CD2_Lyso_158 1 1.100704e-02 7.138688e-05 ; 0.431842 4.242898e-01 3.104767e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1241 - C_Lyso_2 NE1_Lyso_158 1 0.000000e+00 2.149394e-06 ; 0.337049 -2.149394e-06 6.707175e-04 0.000000e+00 0.001403 0.001199 1.978471e-06 0.485358 True md_ensemble 15 1242 - C_Lyso_2 CE2_Lyso_158 1 4.709998e-02 2.584804e-04 ; 0.419986 2.145625e+00 1.472631e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1243 - C_Lyso_2 CE3_Lyso_158 1 3.301346e-02 1.579669e-04 ; 0.410499 1.724868e+00 5.733277e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1244 - C_Lyso_2 CZ2_Lyso_158 1 2.385965e-02 4.826079e-05 ; 0.355622 2.948992e+00 8.919359e-01 6.099500e-05 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1245 - C_Lyso_2 CZ3_Lyso_158 1 2.173071e-02 4.287438e-05 ; 0.354150 2.753532e+00 5.754579e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1246 - C_Lyso_2 CH2_Lyso_158 1 1.436163e-02 1.732908e-05 ; 0.326284 2.975583e+00 9.467280e-01 4.173750e-05 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 15 1247 - O_Lyso_2 O_Lyso_2 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 16 - O_Lyso_2 CB_Lyso_3 1 0.000000e+00 2.487686e-05 ; 0.413348 -2.487686e-05 9.999983e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 16 19 - O_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.310302e-01 5.194435e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 20 - O_Lyso_2 CG2_Lyso_3 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.744752e-03 2.483801e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 16 21 - O_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.866494e-06 ; 0.345233 -2.866494e-06 1.009957e-03 1.358082e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 16 22 - O_Lyso_2 C_Lyso_3 1 0.000000e+00 4.818280e-07 ; 0.297560 -4.818280e-07 9.999995e-01 9.953958e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 16 23 - O_Lyso_2 O_Lyso_3 1 0.000000e+00 2.435603e-06 ; 0.340578 -2.435603e-06 1.000000e+00 9.541573e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 16 24 - O_Lyso_2 N_Lyso_4 1 0.000000e+00 8.757859e-07 ; 0.312752 -8.757859e-07 9.999889e-01 8.084232e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 16 25 - O_Lyso_2 CA_Lyso_4 1 0.000000e+00 2.986912e-06 ; 0.346419 -2.986912e-06 9.998324e-01 6.294835e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 16 26 - O_Lyso_2 CB_Lyso_4 1 0.000000e+00 3.517188e-05 ; 0.425451 -3.517188e-05 3.434510e-02 2.537474e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 27 - O_Lyso_2 C_Lyso_4 1 1.418111e-03 2.740678e-06 ; 0.352932 1.834436e-01 9.763073e-01 2.756775e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 16 34 - O_Lyso_2 O_Lyso_4 1 2.108903e-03 1.305552e-05 ; 0.428505 8.516460e-02 5.384443e-01 1.027836e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 16 35 - O_Lyso_2 N_Lyso_5 1 4.240207e-04 1.921869e-07 ; 0.277155 2.338786e-01 9.999727e-01 1.058956e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 16 36 - O_Lyso_2 CA_Lyso_5 1 1.033469e-03 1.198339e-06 ; 0.324126 2.228206e-01 9.999981e-01 1.313030e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 16 37 - O_Lyso_2 CB_Lyso_5 1 1.050364e-03 1.176138e-06 ; 0.322245 2.345098e-01 9.997978e-01 1.045856e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 38 - O_Lyso_2 CG_Lyso_5 1 2.503493e-03 8.885710e-06 ; 0.390563 1.763359e-01 3.898762e-01 1.264056e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 39 - O_Lyso_2 CD_Lyso_5 1 0.000000e+00 1.083204e-06 ; 0.318341 -1.083204e-06 4.022950e-04 3.121280e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 16 40 - O_Lyso_2 OE1_Lyso_5 1 1.316706e-03 5.757464e-06 ; 0.404381 7.528113e-02 4.533767e-02 1.048838e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 16 41 - O_Lyso_2 OE2_Lyso_5 1 1.316706e-03 5.757464e-06 ; 0.404381 7.528113e-02 4.533767e-02 1.048838e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 16 42 - O_Lyso_2 C_Lyso_5 1 1.688853e-03 2.097277e-06 ; 0.327852 3.399913e-01 9.998304e-01 7.783500e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 16 43 - O_Lyso_2 O_Lyso_5 1 5.808330e-03 3.728679e-05 ; 0.431106 2.261974e-01 7.102280e-01 8.732850e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 16 44 - O_Lyso_2 N_Lyso_6 1 3.541800e-04 9.223784e-08 ; 0.252705 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 16 45 - O_Lyso_2 CA_Lyso_6 1 1.900836e-03 2.656763e-06 ; 0.334376 3.399983e-01 9.999668e-01 2.501200e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 16 46 - O_Lyso_2 CB_Lyso_6 1 9.388937e-04 6.481869e-07 ; 0.297290 3.399951e-01 9.999041e-01 7.571500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 47 - O_Lyso_2 CG_Lyso_6 1 1.886465e-03 2.906754e-06 ; 0.339855 3.060758e-01 5.170227e-01 1.140782e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 16 48 - O_Lyso_2 CE_Lyso_6 1 0.000000e+00 1.543591e-06 ; 0.327877 -1.543591e-06 2.077740e-03 2.472815e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 16 50 - O_Lyso_2 C_Lyso_6 1 0.000000e+00 1.100043e-06 ; 0.318750 -1.100043e-06 1.515075e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 16 51 - O_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 52 - O_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 60 - O_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 71 - O_Lyso_2 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 79 - O_Lyso_2 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 84 - O_Lyso_2 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 85 - O_Lyso_2 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 87 - O_Lyso_2 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 93 - O_Lyso_2 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 94 - O_Lyso_2 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 96 - O_Lyso_2 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 100 - O_Lyso_2 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 108 - O_Lyso_2 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 119 - O_Lyso_2 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 127 - O_Lyso_2 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 136 - O_Lyso_2 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 144 - O_Lyso_2 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 156 - O_Lyso_2 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 165 - O_Lyso_2 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 170 - O_Lyso_2 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 171 - O_Lyso_2 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 173 - O_Lyso_2 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 180 - O_Lyso_2 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 186 - O_Lyso_2 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 187 - O_Lyso_2 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 189 - O_Lyso_2 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 193 - O_Lyso_2 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 205 - O_Lyso_2 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 217 - O_Lyso_2 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 224 - O_Lyso_2 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 232 - O_Lyso_2 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 236 - O_Lyso_2 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 244 - O_Lyso_2 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 248 - O_Lyso_2 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 258 - O_Lyso_2 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 266 - O_Lyso_2 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 274 - O_Lyso_2 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 281 - O_Lyso_2 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 290 - O_Lyso_2 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 296 - O_Lyso_2 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 303 - O_Lyso_2 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 309 - O_Lyso_2 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 317 - O_Lyso_2 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 322 - O_Lyso_2 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 325 - O_Lyso_2 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 330 - O_Lyso_2 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 335 - O_Lyso_2 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 344 - O_Lyso_2 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 350 - O_Lyso_2 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 356 - O_Lyso_2 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 357 - O_Lyso_2 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 359 - O_Lyso_2 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 367 - O_Lyso_2 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 372 - O_Lyso_2 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 373 - O_Lyso_2 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 375 - O_Lyso_2 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 384 - O_Lyso_2 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 389 - O_Lyso_2 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 397 - O_Lyso_2 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 401 - O_Lyso_2 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 412 - O_Lyso_2 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 417 - O_Lyso_2 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 420 - O_Lyso_2 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 427 - O_Lyso_2 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 432 - O_Lyso_2 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 435 - O_Lyso_2 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 439 - O_Lyso_2 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 446 - O_Lyso_2 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 454 - O_Lyso_2 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 461 - O_Lyso_2 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 470 - O_Lyso_2 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 475 - O_Lyso_2 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 476 - O_Lyso_2 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 478 - O_Lyso_2 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 484 - O_Lyso_2 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 485 - O_Lyso_2 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 487 - O_Lyso_2 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 492 - O_Lyso_2 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 498 - O_Lyso_2 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 499 - O_Lyso_2 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 501 - O_Lyso_2 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 510 - O_Lyso_2 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 518 - O_Lyso_2 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 529 - O_Lyso_2 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 534 - O_Lyso_2 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 537 - O_Lyso_2 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 543 - O_Lyso_2 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 546 - O_Lyso_2 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 551 - O_Lyso_2 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 552 - O_Lyso_2 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 554 - O_Lyso_2 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 561 - O_Lyso_2 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 566 - O_Lyso_2 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 567 - O_Lyso_2 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 569 - O_Lyso_2 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 574 - O_Lyso_2 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 579 - O_Lyso_2 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 586 - O_Lyso_2 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 597 - O_Lyso_2 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 601 - O_Lyso_2 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 609 - O_Lyso_2 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 617 - O_Lyso_2 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 628 - O_Lyso_2 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 633 - O_Lyso_2 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 636 - O_Lyso_2 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 641 - O_Lyso_2 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 650 - O_Lyso_2 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 658 - O_Lyso_2 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 667 - O_Lyso_2 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 674 - O_Lyso_2 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 681 - O_Lyso_2 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 693 - O_Lyso_2 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 698 - O_Lyso_2 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 699 - O_Lyso_2 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 701 - O_Lyso_2 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 707 - O_Lyso_2 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 715 - O_Lyso_2 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 720 - O_Lyso_2 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 721 - O_Lyso_2 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 723 - O_Lyso_2 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 728 - O_Lyso_2 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 735 - O_Lyso_2 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 746 - O_Lyso_2 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 757 - O_Lyso_2 CB_Lyso_97 1 0.000000e+00 1.732266e-06 ; 0.331043 -1.732266e-06 4.320525e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 16 760 - O_Lyso_2 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 762 - O_Lyso_2 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 767 - O_Lyso_2 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 772 - O_Lyso_2 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 780 - O_Lyso_2 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 785 - O_Lyso_2 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 788 - O_Lyso_2 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 796 - O_Lyso_2 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 803 - O_Lyso_2 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 814 - O_Lyso_2 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 820 - O_Lyso_2 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 823 - O_Lyso_2 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 831 - O_Lyso_2 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 835 - O_Lyso_2 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 841 - O_Lyso_2 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 842 - O_Lyso_2 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 844 - O_Lyso_2 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 851 - O_Lyso_2 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 855 - O_Lyso_2 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 862 - O_Lyso_2 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 867 - O_Lyso_2 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 871 - O_Lyso_2 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 882 - O_Lyso_2 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 889 - O_Lyso_2 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 894 - O_Lyso_2 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 897 - O_Lyso_2 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 903 - O_Lyso_2 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 911 - O_Lyso_2 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 922 - O_Lyso_2 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 930 - O_Lyso_2 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 938 - O_Lyso_2 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 944 - O_Lyso_2 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 947 - O_Lyso_2 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 953 - O_Lyso_2 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 956 - O_Lyso_2 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 965 - O_Lyso_2 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 976 - O_Lyso_2 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 990 - O_Lyso_2 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 995 - O_Lyso_2 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 996 - O_Lyso_2 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 998 - O_Lyso_2 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1004 - O_Lyso_2 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1005 - O_Lyso_2 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1007 - O_Lyso_2 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1012 - O_Lyso_2 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1017 - O_Lyso_2 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1024 - O_Lyso_2 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1029 - O_Lyso_2 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1032 - O_Lyso_2 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1040 - O_Lyso_2 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1045 - O_Lyso_2 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1054 - O_Lyso_2 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1060 - O_Lyso_2 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1071 - O_Lyso_2 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1085 - O_Lyso_2 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1097 - O_Lyso_2 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1102 - O_Lyso_2 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1105 - O_Lyso_2 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1111 - O_Lyso_2 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1114 - O_Lyso_2 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1121 - O_Lyso_2 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1128 - O_Lyso_2 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1133 - O_Lyso_2 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1136 - O_Lyso_2 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1147 - O_Lyso_2 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1152 - O_Lyso_2 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1161 - O_Lyso_2 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1172 - O_Lyso_2 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1179 - O_Lyso_2 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1187 - O_Lyso_2 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1194 - O_Lyso_2 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1201 - O_Lyso_2 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1206 - O_Lyso_2 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1217 - O_Lyso_2 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1224 - O_Lyso_2 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1228 - O_Lyso_2 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1235 - O_Lyso_2 CD2_Lyso_158 1 0.000000e+00 1.593118e-06 ; 0.328741 -1.593118e-06 2.357500e-06 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1241 - O_Lyso_2 CE2_Lyso_158 1 4.960284e-03 1.814988e-05 ; 0.392550 3.389062e-01 2.563840e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1243 - O_Lyso_2 CE3_Lyso_158 1 1.572694e-02 4.785891e-05 ; 0.380674 1.292009e+00 2.172342e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1244 - O_Lyso_2 CZ2_Lyso_158 1 2.208895e-02 5.000437e-05 ; 0.362359 2.439396e+00 2.845373e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1245 - O_Lyso_2 CZ3_Lyso_158 1 1.570076e-02 2.372297e-05 ; 0.338746 2.597840e+00 4.058980e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1246 - O_Lyso_2 CH2_Lyso_158 1 1.414423e-02 1.748534e-05 ; 0.327604 2.860386e+00 7.312355e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 16 1247 - O_Lyso_2 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1249 - O_Lyso_2 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1254 - O_Lyso_2 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1255 - O_Lyso_2 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1257 - O_Lyso_2 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1262 - O_Lyso_2 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 16 1274 - O_Lyso_2 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1283 - O_Lyso_2 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 16 1284 - N_Lyso_3 CD_Lyso_3 1 0.000000e+00 1.075063e-05 ; 0.385436 -1.075063e-05 9.471025e-01 9.379564e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 17 22 - N_Lyso_3 CA_Lyso_4 1 0.000000e+00 4.054057e-06 ; 0.355351 -4.054057e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 17 26 - N_Lyso_3 CB_Lyso_4 1 0.000000e+00 5.432075e-06 ; 0.364122 -5.432075e-06 5.471153e-01 2.064996e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 17 27 - N_Lyso_3 CG_Lyso_4 1 0.000000e+00 1.008186e-06 ; 0.316443 -1.008186e-06 1.788000e-04 9.995230e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 28 - N_Lyso_3 CD1_Lyso_4 1 0.000000e+00 1.307201e-05 ; 0.391768 -1.307201e-05 7.858532e-03 2.658905e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 29 - N_Lyso_3 CD2_Lyso_4 1 0.000000e+00 1.307201e-05 ; 0.391768 -1.307201e-05 7.858532e-03 2.658905e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 30 - N_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.149784e-06 ; 0.347955 -3.149784e-06 3.522500e-06 4.702162e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 31 - N_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.149784e-06 ; 0.347955 -3.149784e-06 3.522500e-06 4.702162e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 32 - N_Lyso_3 C_Lyso_4 1 1.984098e-03 1.022741e-05 ; 0.415624 9.622774e-02 2.290505e-01 3.526029e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 34 - N_Lyso_3 N_Lyso_5 1 3.498101e-03 1.229253e-05 ; 0.389913 2.488647e-01 4.582042e-01 3.625692e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 17 36 - N_Lyso_3 CA_Lyso_5 1 1.234350e-02 1.372363e-04 ; 0.472431 2.775538e-01 3.634278e-01 1.646152e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 17 37 - N_Lyso_3 CG_Lyso_5 1 0.000000e+00 5.834006e-06 ; 0.366295 -5.834006e-06 2.774500e-05 8.384900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 17 39 - N_Lyso_3 N_Lyso_6 1 3.103995e-03 1.211007e-05 ; 0.396769 1.989003e-01 6.432951e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 17 45 - N_Lyso_3 CA_Lyso_6 1 1.313993e-02 1.380156e-04 ; 0.467975 3.127506e-01 5.886788e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 17 46 - N_Lyso_3 CB_Lyso_6 1 5.780033e-03 2.464414e-05 ; 0.402684 3.389120e-01 9.790664e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 17 47 - N_Lyso_3 CG_Lyso_6 1 1.733391e-03 7.063629e-06 ; 0.399658 1.063420e-01 1.063539e-02 7.776750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 17 48 - N_Lyso_3 CE1_Lyso_67 1 0.000000e+00 2.365866e-06 ; 0.339755 -2.365866e-06 3.131250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 525 - N_Lyso_3 CE2_Lyso_67 1 0.000000e+00 2.365866e-06 ; 0.339755 -2.365866e-06 3.131250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 17 526 - N_Lyso_3 CA_Lyso_97 1 5.735199e-02 5.636139e-04 ; 0.462813 1.459000e+00 3.158838e-02 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 17 759 - N_Lyso_3 CB_Lyso_97 1 3.903987e-02 1.499248e-04 ; 0.395726 2.541460e+00 3.577006e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 17 760 - N_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.591589e-06 ; 0.328715 -1.591589e-06 8.265775e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 17 1243 - N_Lyso_3 CE3_Lyso_158 1 0.000000e+00 1.600567e-06 ; 0.328869 -1.600567e-06 7.941350e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 17 1244 - N_Lyso_3 CZ2_Lyso_158 1 3.001353e-02 8.597503e-05 ; 0.376856 2.619399e+00 4.259992e-01 4.132500e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 17 1245 - N_Lyso_3 CZ3_Lyso_158 1 2.182602e-02 5.463591e-05 ; 0.368483 2.179772e+00 1.589802e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 17 1246 - N_Lyso_3 CH2_Lyso_158 1 1.872411e-02 3.056313e-05 ; 0.343136 2.867770e+00 7.434430e-01 2.834250e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 17 1247 - CA_Lyso_3 CB_Lyso_4 1 0.000000e+00 5.467426e-05 ; 0.441383 -5.467426e-05 1.000000e+00 9.999942e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 27 - CA_Lyso_3 CG_Lyso_4 1 0.000000e+00 3.485780e-05 ; 0.425133 -3.485780e-05 1.563301e-01 6.087759e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 28 - CA_Lyso_3 CD1_Lyso_4 1 0.000000e+00 4.329029e-05 ; 0.432878 -4.329029e-05 1.024795e-01 3.638100e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 29 - CA_Lyso_3 CD2_Lyso_4 1 0.000000e+00 4.329029e-05 ; 0.432878 -4.329029e-05 1.024795e-01 3.638100e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 30 - CA_Lyso_3 CE1_Lyso_4 1 0.000000e+00 6.935385e-05 ; 0.450218 -6.935385e-05 2.953512e-02 1.125753e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 31 - CA_Lyso_3 CE2_Lyso_4 1 0.000000e+00 6.935385e-05 ; 0.450218 -6.935385e-05 2.953512e-02 1.125753e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 32 - CA_Lyso_3 CZ_Lyso_4 1 0.000000e+00 5.672856e-06 ; 0.365441 -5.672856e-06 1.886237e-03 2.142466e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 33 - CA_Lyso_3 C_Lyso_4 1 0.000000e+00 8.761497e-06 ; 0.378921 -8.761497e-06 1.000000e+00 9.999905e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 34 - CA_Lyso_3 O_Lyso_4 1 0.000000e+00 3.412285e-05 ; 0.424379 -3.412285e-05 2.078886e-01 6.845655e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 18 35 - CA_Lyso_3 N_Lyso_5 1 0.000000e+00 3.306114e-06 ; 0.349363 -3.306114e-06 9.999980e-01 4.519850e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 18 36 - CA_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.069095e-05 ; 0.407051 -2.069095e-05 1.000000e+00 4.314672e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 18 37 - CA_Lyso_3 CB_Lyso_5 1 7.298880e-03 1.609416e-04 ; 0.529544 8.275307e-02 5.158587e-01 1.031999e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 38 - CA_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.551224e-05 ; 0.425793 -3.551224e-05 1.674250e-04 1.283058e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 39 - CA_Lyso_3 C_Lyso_5 1 1.055542e-02 1.293352e-04 ; 0.480146 2.153644e-01 8.976871e-01 1.362599e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 43 - CA_Lyso_3 N_Lyso_6 1 4.421681e-03 1.609798e-05 ; 0.392221 3.036291e-01 1.000000e+00 2.728005e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 18 45 - CA_Lyso_3 CA_Lyso_6 1 6.370899e-03 3.974763e-05 ; 0.429060 2.552879e-01 1.000000e+00 6.983740e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 18 46 - CA_Lyso_3 CB_Lyso_6 1 1.841446e-03 3.358698e-06 ; 0.349544 2.523987e-01 1.000000e+00 7.387327e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 47 - CA_Lyso_3 CG_Lyso_6 1 6.534761e-03 4.274331e-05 ; 0.432454 2.497648e-01 9.999395e-01 7.775067e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 48 - CA_Lyso_3 SD_Lyso_6 1 6.886913e-03 4.089649e-05 ; 0.425543 2.899367e-01 9.807777e-01 3.491795e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 18 49 - CA_Lyso_3 CE_Lyso_6 1 8.206468e-04 1.833663e-06 ; 0.361571 9.181909e-02 4.269382e-02 7.160622e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 18 50 - CA_Lyso_3 C_Lyso_6 1 1.694622e-02 2.211810e-04 ; 0.485228 3.245920e-01 7.411038e-01 5.137625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 51 - CA_Lyso_3 N_Lyso_7 1 1.135673e-02 9.574553e-05 ; 0.451140 3.367658e-01 9.390461e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 18 53 - CA_Lyso_3 CA_Lyso_7 1 3.665930e-02 1.000662e-03 ; 0.548720 3.357539e-01 9.207492e-01 2.497400e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 18 54 - CA_Lyso_3 CB_Lyso_7 1 2.552959e-02 5.001597e-04 ; 0.519211 3.257759e-01 7.583625e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 18 55 - CA_Lyso_3 CG_Lyso_7 1 2.438157e-02 4.449659e-04 ; 0.513110 3.339924e-01 8.897445e-01 1.230935e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 18 56 - CA_Lyso_3 CD1_Lyso_7 1 1.425229e-02 1.767628e-04 ; 0.481117 2.872886e-01 3.587986e-01 9.479225e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 18 57 - CA_Lyso_3 CD2_Lyso_7 1 1.127705e-02 1.114527e-04 ; 0.463250 2.852600e-01 4.939320e-01 1.925930e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 18 58 - CA_Lyso_3 CD1_Lyso_67 1 1.131864e-02 1.555240e-04 ; 0.489404 2.059355e-01 7.376021e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 523 - CA_Lyso_3 CD2_Lyso_67 1 1.131864e-02 1.555240e-04 ; 0.489404 2.059355e-01 7.376021e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 524 - CA_Lyso_3 CE1_Lyso_67 1 6.510853e-03 3.544046e-05 ; 0.419415 2.990312e-01 4.508348e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 525 - CA_Lyso_3 CE2_Lyso_67 1 6.510853e-03 3.544046e-05 ; 0.419415 2.990312e-01 4.508348e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 526 - CA_Lyso_3 CZ_Lyso_67 1 7.631408e-03 4.426060e-05 ; 0.423873 3.289517e-01 8.066715e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 18 527 - CA_Lyso_3 OD1_Lyso_68 1 0.000000e+00 7.834045e-06 ; 0.375404 -7.834045e-06 3.840000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 18 534 - CA_Lyso_3 CB_Lyso_71 1 1.119667e-02 3.700047e-04 ; 0.566482 8.470522e-02 6.982805e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 18 557 - CA_Lyso_3 CG1_Lyso_71 1 1.258970e-02 2.364418e-04 ; 0.515567 1.675894e-01 3.499358e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 18 558 - CA_Lyso_3 CG2_Lyso_71 1 1.756582e-02 3.224693e-04 ; 0.513614 2.392149e-01 1.408859e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 18 559 - CA_Lyso_3 N_Lyso_97 1 0.000000e+00 9.619922e-06 ; 0.381884 -9.619922e-06 1.951300e-04 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 18 758 - CA_Lyso_3 CA_Lyso_97 1 1.828773e-01 2.805465e-03 ; 0.498472 2.980264e+00 9.567160e-01 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 18 759 - CA_Lyso_3 CB_Lyso_97 1 6.303589e-02 3.315598e-04 ; 0.417025 2.996083e+00 9.912574e-01 1.572700e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 18 760 - CA_Lyso_3 C_Lyso_97 1 8.125082e-02 1.147973e-03 ; 0.491682 1.437685e+00 3.011429e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 761 - CA_Lyso_3 O_Lyso_97 1 1.133916e-02 9.182787e-05 ; 0.448125 3.500480e-01 2.628692e-03 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 18 762 - CA_Lyso_3 CB_Lyso_100 1 2.367107e-01 7.862724e-03 ; 0.566969 1.781570e+00 6.510487e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 18 775 - CA_Lyso_3 CG1_Lyso_100 1 0.000000e+00 6.535769e-05 ; 0.447997 -6.535769e-05 9.975000e-07 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 18 776 - CA_Lyso_3 CG2_Lyso_100 1 9.117368e-02 1.829046e-03 ; 0.521266 1.136199e+00 1.531848e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 18 777 - CA_Lyso_3 CD_Lyso_100 1 6.093945e-02 1.173035e-03 ; 0.517689 7.914547e-01 7.071927e-03 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 18 778 - CA_Lyso_3 CA_Lyso_101 1 0.000000e+00 8.632546e-05 ; 0.458506 -8.632546e-05 1.423700e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 18 782 - CA_Lyso_3 CB_Lyso_101 1 0.000000e+00 3.661367e-05 ; 0.426878 -3.661367e-05 4.346750e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 18 783 - CA_Lyso_3 ND2_Lyso_101 1 0.000000e+00 2.518927e-05 ; 0.413779 -2.518927e-05 2.290000e-06 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 18 786 - CA_Lyso_3 CE1_Lyso_104 1 0.000000e+00 3.076780e-05 ; 0.420734 -3.076780e-05 1.300000e-07 1.470750e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 810 - CA_Lyso_3 CE2_Lyso_104 1 0.000000e+00 3.076780e-05 ; 0.420734 -3.076780e-05 1.300000e-07 1.470750e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 811 - CA_Lyso_3 CE3_Lyso_158 1 4.535991e-02 6.153057e-04 ; 0.488356 8.359751e-01 7.814250e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 1244 - CA_Lyso_3 CZ2_Lyso_158 1 1.055728e-01 1.038788e-03 ; 0.462909 2.682361e+00 4.905857e-01 8.537250e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 1245 - CA_Lyso_3 CZ3_Lyso_158 1 8.496965e-02 6.760745e-04 ; 0.446809 2.669766e+00 4.769255e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 1246 - CA_Lyso_3 CH2_Lyso_158 1 5.955784e-02 2.987533e-04 ; 0.413741 2.968282e+00 9.313575e-01 7.997550e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 18 1247 - CB_Lyso_3 CA_Lyso_4 1 0.000000e+00 5.560600e-05 ; 0.442005 -5.560600e-05 1.000000e+00 9.999912e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 26 - CB_Lyso_3 CB_Lyso_4 1 0.000000e+00 2.948503e-05 ; 0.419244 -2.948503e-05 9.988905e-01 9.162964e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 19 27 - CB_Lyso_3 CG_Lyso_4 1 0.000000e+00 1.606215e-05 ; 0.398551 -1.606215e-05 1.501566e-01 8.282400e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 28 - CB_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.289125e-05 ; 0.423081 -3.289125e-05 1.118872e-01 7.089700e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 29 - CB_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.289125e-05 ; 0.423081 -3.289125e-05 1.118872e-01 7.089700e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 30 - CB_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.976938e-05 ; 0.429829 -3.976938e-05 7.831826e-02 3.022643e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 31 - CB_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.976938e-05 ; 0.429829 -3.976938e-05 7.831826e-02 3.022643e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 32 - CB_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.682662e-05 ; 0.427084 -3.682662e-05 5.194596e-02 1.481423e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 33 - CB_Lyso_3 C_Lyso_4 1 0.000000e+00 4.316736e-05 ; 0.432776 -4.316736e-05 6.948644e-01 7.649385e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 34 - CB_Lyso_3 N_Lyso_5 1 0.000000e+00 6.980753e-06 ; 0.371814 -6.980753e-06 7.726725e-04 1.390524e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 19 36 - CB_Lyso_3 CA_Lyso_5 1 0.000000e+00 6.301643e-05 ; 0.446637 -6.301643e-05 7.638550e-04 2.331167e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 37 - CB_Lyso_3 N_Lyso_6 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 7.939910e-03 3.236157e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 19 45 - CB_Lyso_3 CA_Lyso_6 1 2.061510e-02 5.191271e-04 ; 0.541396 2.046620e-01 9.092622e-01 1.699473e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 46 - CB_Lyso_3 CB_Lyso_6 1 7.645399e-03 6.379548e-05 ; 0.450365 2.290606e-01 9.976687e-01 1.160284e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 19 47 - CB_Lyso_3 CG_Lyso_6 1 1.314043e-02 2.259454e-04 ; 0.508041 1.910539e-01 6.127259e-01 1.492147e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 19 48 - CB_Lyso_3 SD_Lyso_6 1 8.111746e-03 7.199358e-05 ; 0.455019 2.284941e-01 6.947496e-01 8.169415e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 19 49 - CB_Lyso_3 CE_Lyso_6 1 0.000000e+00 1.168489e-05 ; 0.388122 -1.168489e-05 1.763409e-02 1.155905e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 19 50 - CB_Lyso_3 C_Lyso_6 1 0.000000e+00 2.215161e-05 ; 0.409371 -2.215161e-05 1.524000e-05 1.530585e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 51 - CB_Lyso_3 N_Lyso_7 1 0.000000e+00 8.191618e-06 ; 0.376803 -8.191618e-06 7.851650e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 19 53 - CB_Lyso_3 CA_Lyso_7 1 1.760806e-02 6.148184e-04 ; 0.571706 1.260713e-01 1.560872e-02 4.037600e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 54 - CB_Lyso_3 CB_Lyso_7 1 2.149547e-02 4.980012e-04 ; 0.533925 2.319548e-01 1.223365e-01 8.353250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 19 55 - CB_Lyso_3 CG_Lyso_7 1 2.106070e-02 4.299553e-04 ; 0.522787 2.579064e-01 7.483315e-01 4.966707e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 56 - CB_Lyso_3 CD1_Lyso_7 1 1.062462e-02 1.169531e-04 ; 0.471646 2.412989e-01 3.905311e-01 3.579987e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 19 57 - CB_Lyso_3 CD2_Lyso_7 1 1.087759e-02 1.155617e-04 ; 0.468864 2.559716e-01 4.698941e-01 3.238280e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 19 58 - CB_Lyso_3 CG_Lyso_67 1 0.000000e+00 2.577639e-05 ; 0.414574 -2.577639e-05 2.135000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 522 - CB_Lyso_3 CD1_Lyso_67 1 1.209934e-02 1.391375e-04 ; 0.475095 2.630387e-01 2.239030e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 523 - CB_Lyso_3 CD2_Lyso_67 1 1.209934e-02 1.391375e-04 ; 0.475095 2.630387e-01 2.239030e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 524 - CB_Lyso_3 CE1_Lyso_67 1 3.887470e-03 1.221505e-05 ; 0.382711 3.092992e-01 5.504670e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 525 - CB_Lyso_3 CE2_Lyso_67 1 3.887470e-03 1.221505e-05 ; 0.382711 3.092992e-01 5.504670e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 526 - CB_Lyso_3 CZ_Lyso_67 1 3.814627e-03 1.100505e-05 ; 0.377303 3.305616e-01 8.323244e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 527 - CB_Lyso_3 CA_Lyso_68 1 0.000000e+00 1.626718e-04 ; 0.483366 -1.626718e-04 7.500000e-08 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 531 - CB_Lyso_3 CG_Lyso_68 1 0.000000e+00 1.637523e-05 ; 0.399192 -1.637523e-05 2.497925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 19 533 - CB_Lyso_3 ND2_Lyso_68 1 0.000000e+00 1.644541e-05 ; 0.399335 -1.644541e-05 2.401350e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 19 535 - CB_Lyso_3 CA_Lyso_71 1 1.219671e-02 3.904447e-04 ; 0.563490 9.525025e-02 8.572015e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 556 - CB_Lyso_3 CB_Lyso_71 1 2.757436e-02 5.749992e-04 ; 0.524639 3.305854e-01 8.327089e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 19 557 - CB_Lyso_3 CG1_Lyso_71 1 1.221828e-02 1.154901e-04 ; 0.459821 3.231583e-01 7.207278e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 19 558 - CB_Lyso_3 CG2_Lyso_71 1 9.097234e-03 6.182481e-05 ; 0.435220 3.346539e-01 9.012649e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 19 559 - CB_Lyso_3 C_Lyso_96 1 0.000000e+00 1.553231e-05 ; 0.397438 -1.553231e-05 3.340075e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 756 - CB_Lyso_3 O_Lyso_96 1 0.000000e+00 8.015678e-06 ; 0.376122 -8.015678e-06 2.305000e-06 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 19 757 - CB_Lyso_3 N_Lyso_97 1 4.500142e-02 4.593829e-04 ; 0.465756 1.102092e+00 1.419074e-02 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 19 758 - CB_Lyso_3 CA_Lyso_97 1 8.418325e-02 5.906525e-04 ; 0.437540 2.999573e+00 9.990422e-01 7.413475e-04 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 19 759 - CB_Lyso_3 CB_Lyso_97 1 3.572229e-02 1.176429e-04 ; 0.385719 2.711769e+00 9.974837e-01 2.282727e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 19 760 - CB_Lyso_3 C_Lyso_97 1 1.268392e-01 1.544098e-03 ; 0.479627 2.604788e+00 4.122701e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 761 - CB_Lyso_3 O_Lyso_97 1 6.625354e-02 4.820001e-04 ; 0.440189 2.276727e+00 1.975827e-01 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 19 762 - CB_Lyso_3 CA_Lyso_98 1 0.000000e+00 1.193187e-04 ; 0.471041 -1.193187e-04 4.822500e-06 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 19 764 - CB_Lyso_3 CA_Lyso_100 1 2.500742e-01 8.181013e-03 ; 0.565531 1.911045e+00 8.703286e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 19 774 - CB_Lyso_3 CB_Lyso_100 1 1.873971e-01 2.946879e-03 ; 0.500534 2.979225e+00 9.544889e-01 2.498950e-04 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 19 775 - CB_Lyso_3 CG1_Lyso_100 1 1.768572e-01 3.393441e-03 ; 0.517412 2.304333e+00 2.101982e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 19 776 - CB_Lyso_3 CG2_Lyso_100 1 1.079881e-01 9.866592e-04 ; 0.457227 2.954774e+00 9.035736e-01 2.711800e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 19 777 - CB_Lyso_3 CD_Lyso_100 1 8.788181e-02 7.685420e-04 ; 0.453901 2.512293e+00 3.350577e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 19 778 - CB_Lyso_3 C_Lyso_100 1 0.000000e+00 2.017801e-05 ; 0.406200 -2.017801e-05 3.048000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 779 - CB_Lyso_3 N_Lyso_101 1 0.000000e+00 8.991649e-06 ; 0.379740 -8.991649e-06 3.408800e-04 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 19 781 - CB_Lyso_3 CA_Lyso_101 1 1.933159e-01 6.281284e-03 ; 0.564889 1.487396e+00 3.366482e-02 1.632600e-04 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 19 782 - CB_Lyso_3 CB_Lyso_101 1 8.489530e-02 1.924236e-03 ; 0.531981 9.363734e-01 9.786900e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 19 783 - CB_Lyso_3 ND2_Lyso_101 1 0.000000e+00 2.335365e-05 ; 0.411178 -2.335365e-05 5.900000e-06 2.350000e-07 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 19 786 - CB_Lyso_3 CD1_Lyso_104 1 0.000000e+00 2.333798e-06 ; 0.339369 -2.333798e-06 6.240300e-04 1.977767e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 808 - CB_Lyso_3 CD2_Lyso_104 1 0.000000e+00 2.333798e-06 ; 0.339369 -2.333798e-06 6.240300e-04 1.977767e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 809 - CB_Lyso_3 CE1_Lyso_104 1 0.000000e+00 2.326744e-05 ; 0.411051 -2.326744e-05 1.417632e-02 1.260446e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 810 - CB_Lyso_3 CE2_Lyso_104 1 0.000000e+00 2.326744e-05 ; 0.411051 -2.326744e-05 1.417632e-02 1.260446e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 811 - CB_Lyso_3 CZ_Lyso_104 1 0.000000e+00 6.891441e-06 ; 0.371415 -6.891441e-06 3.817375e-04 1.248023e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 812 - CB_Lyso_3 CE2_Lyso_158 1 0.000000e+00 2.890219e-05 ; 0.418547 -2.890219e-05 3.400000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 1243 - CB_Lyso_3 CE3_Lyso_158 1 0.000000e+00 1.899722e-05 ; 0.404164 -1.899722e-05 5.601250e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 1244 - CB_Lyso_3 CZ2_Lyso_158 1 8.987925e-02 1.108307e-03 ; 0.480655 1.822211e+00 7.131580e-02 1.213350e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 1245 - CB_Lyso_3 CZ3_Lyso_158 1 7.919774e-02 8.780712e-04 ; 0.472211 1.785812e+00 6.572711e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 1246 - CB_Lyso_3 CH2_Lyso_158 1 9.746509e-02 8.873118e-04 ; 0.456953 2.676467e+00 4.841456e-01 1.079120e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 19 1247 - CG1_Lyso_3 O_Lyso_3 1 0.000000e+00 2.842355e-06 ; 0.344990 -2.842355e-06 9.047167e-01 9.816233e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 20 24 - CG1_Lyso_3 N_Lyso_4 1 0.000000e+00 1.926275e-05 ; 0.404632 -1.926275e-05 9.998584e-01 9.879836e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 20 25 - CG1_Lyso_3 CA_Lyso_4 1 0.000000e+00 7.933942e-05 ; 0.455293 -7.933942e-05 8.692778e-01 6.799882e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 26 - CG1_Lyso_3 CB_Lyso_4 1 0.000000e+00 1.260597e-04 ; 0.473204 -1.260597e-04 1.813728e-02 1.250972e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 20 27 - CG1_Lyso_3 CG_Lyso_4 1 0.000000e+00 4.713723e-05 ; 0.435960 -4.713723e-05 8.079635e-03 2.350302e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 28 - CG1_Lyso_3 CD1_Lyso_4 1 0.000000e+00 8.181805e-05 ; 0.456461 -8.181805e-05 1.254859e-02 2.288704e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 29 - CG1_Lyso_3 CD2_Lyso_4 1 0.000000e+00 8.181805e-05 ; 0.456461 -8.181805e-05 1.254859e-02 2.288704e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 30 - CG1_Lyso_3 CE1_Lyso_4 1 0.000000e+00 4.517011e-06 ; 0.358568 -4.517011e-06 5.091330e-03 1.512678e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 31 - CG1_Lyso_3 CE2_Lyso_4 1 0.000000e+00 4.517011e-06 ; 0.358568 -4.517011e-06 5.091330e-03 1.512678e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 32 - CG1_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.656283e-06 ; 0.352306 -3.656283e-06 2.072112e-03 9.550670e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 33 - CG1_Lyso_3 N_Lyso_6 1 0.000000e+00 6.556954e-06 ; 0.369878 -6.556954e-06 1.026500e-05 1.826190e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 20 45 - CG1_Lyso_3 CA_Lyso_6 1 1.067426e-02 1.955562e-04 ; 0.513439 1.456611e-01 1.191617e-01 7.014965e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 46 - CG1_Lyso_3 CB_Lyso_6 1 6.714825e-03 4.756551e-05 ; 0.438238 2.369831e-01 4.802043e-01 4.787390e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 20 47 - CG1_Lyso_3 CG_Lyso_6 1 6.524381e-03 6.102476e-05 ; 0.459016 1.743864e-01 1.522151e-01 5.125790e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 20 48 - CG1_Lyso_3 SD_Lyso_6 1 3.690178e-03 1.491514e-05 ; 0.399114 2.282482e-01 3.345265e-01 3.952477e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 20 49 - CG1_Lyso_3 CE_Lyso_6 1 0.000000e+00 3.698436e-06 ; 0.352643 -3.698436e-06 2.141840e-02 8.638372e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 20 50 - CG1_Lyso_3 C_Lyso_6 1 0.000000e+00 7.938958e-06 ; 0.375820 -7.938958e-06 2.518350e-04 9.989850e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 51 - CG1_Lyso_3 N_Lyso_7 1 2.666082e-03 2.006100e-05 ; 0.442670 8.857975e-02 7.529227e-03 5.721500e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 20 53 - CG1_Lyso_3 CA_Lyso_7 1 1.795544e-02 3.959447e-04 ; 0.529549 2.035625e-01 7.043396e-02 5.030975e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 54 - CG1_Lyso_3 CB_Lyso_7 1 1.344918e-02 1.667598e-04 ; 0.481097 2.711694e-01 2.622551e-01 7.286150e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 20 55 - CG1_Lyso_3 CG_Lyso_7 1 5.284082e-03 3.036285e-05 ; 0.423216 2.298987e-01 4.144160e-01 4.741732e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 56 - CG1_Lyso_3 CD1_Lyso_7 1 2.144758e-03 4.858397e-06 ; 0.362398 2.367029e-01 2.515206e-01 2.521230e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 20 57 - CG1_Lyso_3 CD2_Lyso_7 1 1.962228e-03 4.639903e-06 ; 0.365000 2.074579e-01 2.171114e-01 3.843225e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 20 58 - CG1_Lyso_3 CD1_Lyso_67 1 5.441795e-03 5.026978e-05 ; 0.458065 1.472711e-01 2.357218e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 523 - CG1_Lyso_3 CD2_Lyso_67 1 5.441795e-03 5.026978e-05 ; 0.458065 1.472711e-01 2.357218e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 524 - CG1_Lyso_3 CE1_Lyso_67 1 3.587435e-03 1.177840e-05 ; 0.385523 2.731630e-01 2.726214e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 525 - CG1_Lyso_3 CE2_Lyso_67 1 3.587435e-03 1.177840e-05 ; 0.385523 2.731630e-01 2.726214e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 526 - CG1_Lyso_3 CZ_Lyso_67 1 3.514246e-03 1.053221e-05 ; 0.379706 2.931466e-01 4.020887e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 527 - CG1_Lyso_3 CG_Lyso_68 1 0.000000e+00 1.029452e-05 ; 0.384047 -1.029452e-05 2.154250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 20 533 - CG1_Lyso_3 OD1_Lyso_68 1 0.000000e+00 2.437157e-06 ; 0.340597 -2.437157e-06 3.374925e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 20 534 - CG1_Lyso_3 ND2_Lyso_68 1 0.000000e+00 9.382003e-06 ; 0.381087 -9.382003e-06 5.558750e-05 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 20 535 - CG1_Lyso_3 CA_Lyso_71 1 1.647031e-02 3.546752e-04 ; 0.527458 1.912109e-01 5.539527e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 556 - CG1_Lyso_3 CB_Lyso_71 1 1.532721e-02 1.896008e-04 ; 0.480909 3.097606e-01 5.554279e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 20 557 - CG1_Lyso_3 CG1_Lyso_71 1 4.571513e-03 1.657147e-05 ; 0.391938 3.152818e-01 6.183784e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 20 558 - CG1_Lyso_3 CG2_Lyso_71 1 5.179834e-03 2.072862e-05 ; 0.398452 3.235946e-01 7.268682e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 20 559 - CG1_Lyso_3 CG2_Lyso_75 1 0.000000e+00 1.610621e-05 ; 0.398642 -1.610621e-05 8.239750e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 20 584 - CG1_Lyso_3 CA_Lyso_93 1 0.000000e+00 5.104920e-05 ; 0.438866 -5.104920e-05 2.054500e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 725 - CG1_Lyso_3 O_Lyso_93 1 0.000000e+00 2.522910e-06 ; 0.341580 -2.522910e-06 2.206900e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 20 728 - CG1_Lyso_3 CA_Lyso_94 1 0.000000e+00 5.859480e-05 ; 0.443937 -5.859480e-05 4.167500e-06 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 730 - CG1_Lyso_3 CA_Lyso_96 1 0.000000e+00 4.064731e-05 ; 0.430612 -4.064731e-05 1.852675e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 748 - CG1_Lyso_3 CB_Lyso_96 1 0.000000e+00 2.130919e-05 ; 0.408051 -2.130919e-05 9.294250e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 20 749 - CG1_Lyso_3 CG_Lyso_96 1 0.000000e+00 3.826732e-05 ; 0.428452 -3.826732e-05 5.750000e-08 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 20 750 - CG1_Lyso_3 CD_Lyso_96 1 0.000000e+00 3.412153e-05 ; 0.424378 -3.412153e-05 3.500000e-07 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 20 751 - CG1_Lyso_3 C_Lyso_96 1 2.628735e-02 2.527830e-04 ; 0.461141 6.834169e-01 5.550617e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 756 - CG1_Lyso_3 O_Lyso_96 1 0.000000e+00 2.598367e-06 ; 0.342419 -2.598367e-06 1.715650e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 20 757 - CG1_Lyso_3 N_Lyso_97 1 5.063179e-02 3.127883e-04 ; 0.428356 2.048972e+00 1.185724e-01 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 20 758 - CG1_Lyso_3 CA_Lyso_97 1 2.792503e-02 8.238168e-05 ; 0.378709 2.366447e+00 9.971657e-01 4.949440e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 759 - CG1_Lyso_3 CB_Lyso_97 1 1.339071e-02 2.051035e-05 ; 0.339517 2.185617e+00 9.941579e-01 7.401477e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 20 760 - CG1_Lyso_3 C_Lyso_97 1 7.377765e-02 4.963950e-04 ; 0.434494 2.741336e+00 5.599361e-01 1.468325e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 761 - CG1_Lyso_3 O_Lyso_97 1 2.760550e-02 7.372300e-05 ; 0.372479 2.584213e+00 3.936839e-01 2.499350e-04 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 20 762 - CG1_Lyso_3 N_Lyso_98 1 0.000000e+00 4.858916e-06 ; 0.360754 -4.858916e-06 1.377175e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 20 763 - CG1_Lyso_3 CA_Lyso_98 1 0.000000e+00 3.340181e-05 ; 0.423624 -3.340181e-05 8.571850e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 764 - CG1_Lyso_3 CA_Lyso_100 1 1.470572e-01 2.124866e-03 ; 0.493523 2.544376e+00 3.600464e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 774 - CG1_Lyso_3 CB_Lyso_100 1 5.582906e-02 2.621814e-04 ; 0.409220 2.972068e+00 9.392966e-01 7.835275e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 775 - CG1_Lyso_3 CG1_Lyso_100 1 9.849663e-02 9.394876e-04 ; 0.460516 2.581616e+00 3.913988e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 20 776 - CG1_Lyso_3 CG2_Lyso_100 1 2.415598e-02 5.155829e-05 ; 0.358822 2.829377e+00 8.522167e-01 1.498248e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 20 777 - CG1_Lyso_3 CD_Lyso_100 1 4.816305e-02 2.189720e-04 ; 0.407017 2.648375e+00 4.545929e-01 9.894625e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 20 778 - CG1_Lyso_3 C_Lyso_100 1 7.168325e-02 6.522456e-04 ; 0.456912 1.969538e+00 9.922884e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 779 - CG1_Lyso_3 O_Lyso_100 1 0.000000e+00 3.673729e-06 ; 0.352446 -3.673729e-06 4.742500e-06 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 20 780 - CG1_Lyso_3 N_Lyso_101 1 5.276070e-02 3.347250e-04 ; 0.430259 2.079088e+00 1.268550e-01 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 20 781 - CG1_Lyso_3 CA_Lyso_101 1 1.506357e-01 2.265462e-03 ; 0.496827 2.504026e+00 3.289042e-01 2.512350e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 20 782 - CG1_Lyso_3 CB_Lyso_101 1 1.035110e-01 1.207241e-03 ; 0.476213 2.218805e+00 1.735202e-01 2.421375e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 20 783 - CG1_Lyso_3 ND2_Lyso_101 1 2.876899e-02 2.555233e-04 ; 0.455076 8.097643e-01 7.368275e-03 1.015585e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 20 786 - CG1_Lyso_3 CG_Lyso_104 1 0.000000e+00 1.113487e-05 ; 0.386566 -1.113487e-05 7.325000e-06 9.719025e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 807 - CG1_Lyso_3 CD1_Lyso_104 1 1.165119e-02 8.160821e-05 ; 0.437415 4.158598e-01 1.729855e-02 6.809052e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 808 - CG1_Lyso_3 CD2_Lyso_104 1 1.165119e-02 8.160821e-05 ; 0.437415 4.158598e-01 1.729855e-02 6.809052e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 809 - CG1_Lyso_3 CE1_Lyso_104 1 3.037858e-03 1.303326e-05 ; 0.403101 1.770198e-01 3.631267e-02 2.441709e-02 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 810 - CG1_Lyso_3 CE2_Lyso_104 1 3.037858e-03 1.303326e-05 ; 0.403101 1.770198e-01 3.631267e-02 2.441709e-02 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 811 - CG1_Lyso_3 CZ_Lyso_104 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.710865e-03 2.787552e-02 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 812 - CG1_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.075971e-05 ; 0.385464 -1.075971e-05 1.091000e-05 1.498825e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 1243 - CG1_Lyso_3 CE3_Lyso_158 1 0.000000e+00 1.144584e-05 ; 0.387454 -1.144584e-05 5.265000e-06 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 1244 - CG1_Lyso_3 CZ2_Lyso_158 1 4.356227e-02 3.235299e-04 ; 0.441707 1.466380e+00 8.735620e-02 3.261955e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 1245 - CG1_Lyso_3 CZ3_Lyso_158 1 4.204941e-02 3.233494e-04 ; 0.444275 1.367061e+00 2.570429e-02 3.134075e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 1246 - CG1_Lyso_3 CH2_Lyso_158 1 3.772915e-02 2.030677e-04 ; 0.418627 1.752480e+00 2.865409e-01 5.633720e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 20 1247 - CG2_Lyso_3 O_Lyso_3 1 0.000000e+00 3.634676e-06 ; 0.352132 -3.634676e-06 9.999978e-01 9.311455e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 21 24 - CG2_Lyso_3 N_Lyso_4 1 0.000000e+00 2.943002e-06 ; 0.345992 -2.943002e-06 9.998084e-01 9.872489e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 21 25 - CG2_Lyso_3 CA_Lyso_4 1 0.000000e+00 3.476609e-05 ; 0.425040 -3.476609e-05 9.950405e-01 8.393884e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 26 - CG2_Lyso_3 CB_Lyso_4 1 0.000000e+00 1.636702e-05 ; 0.399176 -1.636702e-05 4.022186e-01 2.133767e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 21 27 - CG2_Lyso_3 CG_Lyso_4 1 7.611927e-04 2.003835e-06 ; 0.371588 7.228817e-02 1.558867e-01 3.822380e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 28 - CG2_Lyso_3 CD1_Lyso_4 1 3.990334e-04 5.577481e-07 ; 0.334378 7.137077e-02 1.441810e-01 3.598987e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 29 - CG2_Lyso_3 CD2_Lyso_4 1 3.990334e-04 5.577481e-07 ; 0.334378 7.137077e-02 1.441810e-01 3.598987e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 30 - CG2_Lyso_3 CE1_Lyso_4 1 4.893648e-04 6.748208e-07 ; 0.333626 8.871909e-02 1.362770e-01 2.427660e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 31 - CG2_Lyso_3 CE2_Lyso_4 1 4.893648e-04 6.748208e-07 ; 0.333626 8.871909e-02 1.362770e-01 2.427660e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 32 - CG2_Lyso_3 CZ_Lyso_4 1 9.150215e-04 1.869639e-06 ; 0.356222 1.119553e-01 1.420995e-01 1.611118e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 33 - CG2_Lyso_3 C_Lyso_4 1 0.000000e+00 8.673406e-06 ; 0.378602 -8.673406e-06 1.447750e-05 4.103472e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 34 - CG2_Lyso_3 CA_Lyso_6 1 7.562811e-03 1.283729e-04 ; 0.506950 1.113866e-01 2.267289e-01 2.599227e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 46 - CG2_Lyso_3 CB_Lyso_6 1 3.782464e-03 1.989013e-05 ; 0.417007 1.798259e-01 5.309534e-01 1.608507e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 21 47 - CG2_Lyso_3 CG_Lyso_6 1 4.906626e-03 4.102551e-05 ; 0.450518 1.467074e-01 3.139466e-01 1.810960e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 21 48 - CG2_Lyso_3 SD_Lyso_6 1 2.083835e-03 5.779349e-06 ; 0.374831 1.878398e-01 4.224077e-01 1.095016e-02 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 21 49 - CG2_Lyso_3 CE_Lyso_6 1 0.000000e+00 3.850114e-06 ; 0.353826 -3.850114e-06 2.261541e-02 1.345977e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 50 - CG2_Lyso_3 C_Lyso_6 1 0.000000e+00 7.446329e-06 ; 0.373819 -7.446329e-06 6.137000e-05 2.758015e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 51 - CG2_Lyso_3 CA_Lyso_7 1 1.327650e-02 2.600460e-04 ; 0.519192 1.694561e-01 4.983725e-02 1.847115e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 54 - CG2_Lyso_3 CB_Lyso_7 1 1.163181e-02 1.347649e-04 ; 0.475687 2.509907e-01 2.335866e-01 1.773480e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 21 55 - CG2_Lyso_3 CG_Lyso_7 1 5.362762e-03 3.099599e-05 ; 0.423629 2.319592e-01 5.568457e-01 6.121170e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 56 - CG2_Lyso_3 CD1_Lyso_7 1 1.786314e-03 3.892267e-06 ; 0.360059 2.049524e-01 2.040101e-01 3.791615e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 57 - CG2_Lyso_3 CD2_Lyso_7 1 2.161034e-03 5.003181e-06 ; 0.363717 2.333550e-01 4.172463e-01 4.463800e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 58 - CG2_Lyso_3 CD_Lyso_29 1 0.000000e+00 1.747185e-05 ; 0.401355 -1.747185e-05 1.457500e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 242 - CG2_Lyso_3 CG_Lyso_67 1 0.000000e+00 6.942233e-06 ; 0.371642 -6.942233e-06 6.057750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 522 - CG2_Lyso_3 CD1_Lyso_67 1 6.225687e-03 4.441137e-05 ; 0.438751 2.181827e-01 9.359455e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 523 - CG2_Lyso_3 CD2_Lyso_67 1 6.225687e-03 4.441137e-05 ; 0.438751 2.181827e-01 9.359455e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 524 - CG2_Lyso_3 CE1_Lyso_67 1 2.879252e-03 6.762669e-06 ; 0.364591 3.064653e-01 5.209527e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 525 - CG2_Lyso_3 CE2_Lyso_67 1 2.879252e-03 6.762669e-06 ; 0.364591 3.064653e-01 5.209527e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 526 - CG2_Lyso_3 CZ_Lyso_67 1 2.609094e-03 5.195126e-06 ; 0.354692 3.275846e-01 7.855097e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 527 - CG2_Lyso_3 CB_Lyso_68 1 0.000000e+00 1.544493e-05 ; 0.397251 -1.544493e-05 1.413700e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 21 532 - CG2_Lyso_3 CG_Lyso_68 1 1.799336e-03 1.080634e-05 ; 0.426345 7.490065e-02 5.770722e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 21 533 - CG2_Lyso_3 OD1_Lyso_68 1 1.279995e-03 2.490922e-06 ; 0.353339 1.644357e-01 3.291211e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 21 534 - CG2_Lyso_3 CA_Lyso_71 1 1.234623e-02 2.355865e-04 ; 0.516935 1.617553e-01 3.124061e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 556 - CG2_Lyso_3 CB_Lyso_71 1 1.106909e-02 9.607048e-05 ; 0.453328 3.188409e-01 6.626911e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 21 557 - CG2_Lyso_3 CG1_Lyso_71 1 3.616297e-03 1.049852e-05 ; 0.377697 3.114155e-01 5.735918e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 558 - CG2_Lyso_3 CG2_Lyso_71 1 3.470904e-03 9.122422e-06 ; 0.371488 3.301528e-01 8.257336e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 21 559 - CG2_Lyso_3 CG2_Lyso_75 1 0.000000e+00 1.546762e-05 ; 0.397300 -1.546762e-05 5.540000e-06 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 21 584 - CG2_Lyso_3 C_Lyso_96 1 0.000000e+00 6.702806e-06 ; 0.370557 -6.702806e-06 7.197000e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 756 - CG2_Lyso_3 N_Lyso_97 1 1.045182e-02 6.051756e-05 ; 0.423755 4.512761e-01 3.298417e-03 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 21 758 - CG2_Lyso_3 CA_Lyso_97 1 4.566062e-02 1.798169e-04 ; 0.397388 2.898631e+00 7.967047e-01 5.002175e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 21 759 - CG2_Lyso_3 CB_Lyso_97 1 2.993808e-02 7.908999e-05 ; 0.371806 2.833129e+00 7.442200e-01 1.297422e-03 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 21 760 - CG2_Lyso_3 C_Lyso_97 1 4.528102e-02 2.037770e-04 ; 0.406325 2.515459e+00 3.374439e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 761 - CG2_Lyso_3 O_Lyso_97 1 1.681266e-02 2.758491e-05 ; 0.343431 2.561776e+00 3.743700e-01 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 21 762 - CG2_Lyso_3 N_Lyso_98 1 0.000000e+00 3.258752e-06 ; 0.348943 -3.258752e-06 3.385050e-04 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 21 763 - CG2_Lyso_3 CA_Lyso_98 1 2.830951e-02 5.551135e-04 ; 0.519288 3.609300e-01 2.693615e-03 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 21 764 - CG2_Lyso_3 CA_Lyso_100 1 1.493261e-01 2.158865e-03 ; 0.493569 2.582177e+00 3.918909e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 21 774 - CG2_Lyso_3 CB_Lyso_100 1 5.364049e-02 2.538975e-04 ; 0.409758 2.833133e+00 6.878938e-01 2.789800e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 21 775 - CG2_Lyso_3 CG1_Lyso_100 1 9.133487e-02 9.126365e-04 ; 0.464099 2.285154e+00 2.013509e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 21 776 - CG2_Lyso_3 CG2_Lyso_100 1 2.171201e-02 4.157310e-05 ; 0.352386 2.834833e+00 6.905209e-01 6.692850e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 21 777 - CG2_Lyso_3 CD_Lyso_100 1 6.493420e-02 4.518407e-04 ; 0.436937 2.332929e+00 2.241160e-01 2.141700e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 21 778 - CG2_Lyso_3 C_Lyso_100 1 5.937933e-02 4.744031e-04 ; 0.447114 1.858074e+00 7.728691e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 779 - CG2_Lyso_3 N_Lyso_101 1 4.379984e-02 2.208831e-04 ; 0.414109 2.171313e+00 1.559937e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 21 781 - CG2_Lyso_3 CA_Lyso_101 1 1.257827e-01 1.531595e-03 ; 0.479646 2.582487e+00 3.921634e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 21 782 - CG2_Lyso_3 CB_Lyso_101 1 8.320543e-02 7.376086e-04 ; 0.454931 2.346483e+00 2.310308e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 21 783 - CG2_Lyso_3 CG_Lyso_101 1 7.163984e-03 6.106118e-05 ; 0.451962 2.101281e-01 1.920877e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 784 - CG2_Lyso_3 ND2_Lyso_101 1 3.077158e-02 2.401233e-04 ; 0.445363 9.858375e-01 1.093474e-02 5.032325e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 21 786 - CG2_Lyso_3 CB_Lyso_104 1 0.000000e+00 1.600424e-05 ; 0.398431 -1.600424e-05 8.745250e-05 7.285650e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 21 806 - CG2_Lyso_3 CG_Lyso_104 1 0.000000e+00 1.336815e-06 ; 0.323971 -1.336815e-06 2.601550e-04 1.661345e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 807 - CG2_Lyso_3 CD1_Lyso_104 1 1.478307e-02 8.754275e-05 ; 0.425346 6.240927e-01 3.023363e-02 7.461235e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 808 - CG2_Lyso_3 CD2_Lyso_104 1 1.478307e-02 8.754275e-05 ; 0.425346 6.240927e-01 3.023363e-02 7.461235e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 809 - CG2_Lyso_3 CE1_Lyso_104 1 6.110221e-03 2.374859e-05 ; 0.396519 3.930212e-01 6.100147e-02 2.527291e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 810 - CG2_Lyso_3 CE2_Lyso_104 1 6.110221e-03 2.374859e-05 ; 0.396519 3.930212e-01 6.100147e-02 2.527291e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 811 - CG2_Lyso_3 CZ_Lyso_104 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 1.145302e-02 3.372501e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 812 - CG2_Lyso_3 CZ2_Lyso_158 1 2.213735e-03 1.169597e-05 ; 0.417335 1.047503e-01 1.516677e-03 1.207800e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 1245 - CG2_Lyso_3 CZ3_Lyso_158 1 9.850342e-03 6.215877e-05 ; 0.429875 3.902476e-01 2.876617e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 1246 - CG2_Lyso_3 CH2_Lyso_158 1 2.186812e-02 9.790871e-05 ; 0.405977 1.221073e+00 1.852923e-02 4.122375e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 21 1247 - CD_Lyso_3 C_Lyso_3 1 0.000000e+00 2.613022e-06 ; 0.342580 -2.613022e-06 8.471919e-01 9.521344e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 23 - CD_Lyso_3 O_Lyso_3 1 0.000000e+00 1.175830e-06 ; 0.320525 -1.175830e-06 3.958694e-01 2.313509e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 22 24 - CD_Lyso_3 N_Lyso_4 1 0.000000e+00 3.824160e-05 ; 0.428428 -3.824160e-05 2.571652e-01 2.395782e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 22 25 - CD_Lyso_3 CA_Lyso_4 1 0.000000e+00 9.048820e-05 ; 0.460309 -9.048820e-05 2.054041e-01 1.523218e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 26 - CD_Lyso_3 CB_Lyso_4 1 0.000000e+00 1.274673e-05 ; 0.390946 -1.274673e-05 3.483675e-04 2.185877e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 22 27 - CD_Lyso_3 CG_Lyso_4 1 0.000000e+00 6.654642e-06 ; 0.370334 -6.654642e-06 3.256200e-04 4.834697e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 28 - CD_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.725275e-06 ; 0.352855 -3.725275e-06 2.386525e-04 1.055747e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 29 - CD_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.725275e-06 ; 0.352855 -3.725275e-06 2.386525e-04 1.055747e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 30 - CD_Lyso_3 CE1_Lyso_4 1 0.000000e+00 6.610003e-06 ; 0.370126 -6.610003e-06 1.078850e-04 7.751102e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 31 - CD_Lyso_3 CE2_Lyso_4 1 0.000000e+00 6.610003e-06 ; 0.370126 -6.610003e-06 1.078850e-04 7.751102e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 32 - CD_Lyso_3 CZ_Lyso_4 1 0.000000e+00 7.552778e-06 ; 0.374262 -7.552778e-06 8.975250e-05 4.681215e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 33 - CD_Lyso_3 C_Lyso_4 1 0.000000e+00 8.131202e-06 ; 0.376570 -8.131202e-06 1.390000e-06 3.062909e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 34 - CD_Lyso_3 CA_Lyso_6 1 1.045157e-02 1.565500e-04 ; 0.496492 1.744416e-01 2.427229e-01 8.164845e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 46 - CD_Lyso_3 CB_Lyso_6 1 3.129968e-03 1.190455e-05 ; 0.395090 2.057344e-01 3.505700e-01 6.417170e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 22 47 - CD_Lyso_3 CG_Lyso_6 1 4.012424e-03 2.163671e-05 ; 0.418759 1.860212e-01 3.212477e-01 8.627542e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 22 48 - CD_Lyso_3 SD_Lyso_6 1 1.228608e-03 1.821050e-06 ; 0.337664 2.072264e-01 3.857114e-01 6.858527e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 22 49 - CD_Lyso_3 CE_Lyso_6 1 1.411629e-03 3.897765e-06 ; 0.374555 1.278102e-01 1.288131e-01 1.073000e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 22 50 - CD_Lyso_3 N_Lyso_7 1 4.543976e-03 2.837855e-05 ; 0.429133 1.818955e-01 4.621721e-02 8.319075e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 22 53 - CD_Lyso_3 CA_Lyso_7 1 1.509659e-02 2.500136e-04 ; 0.504871 2.278947e-01 1.750475e-01 2.082475e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 54 - CD_Lyso_3 CB_Lyso_7 1 8.468736e-03 7.467410e-05 ; 0.454526 2.401083e-01 2.523996e-01 2.367930e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 22 55 - CD_Lyso_3 CG_Lyso_7 1 2.272965e-03 6.088128e-06 ; 0.372662 2.121494e-01 3.858979e-01 6.235420e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 56 - CD_Lyso_3 CD1_Lyso_7 1 1.157558e-03 1.679236e-06 ; 0.336456 1.994866e-01 2.503192e-01 5.173985e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 22 57 - CD_Lyso_3 CD2_Lyso_7 1 1.439609e-03 2.337293e-06 ; 0.342829 2.216748e-01 3.370929e-01 4.525862e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 22 58 - CD_Lyso_3 CG_Lyso_67 1 0.000000e+00 7.250816e-06 ; 0.372991 -7.250816e-06 3.934000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 522 - CD_Lyso_3 CD1_Lyso_67 1 0.000000e+00 5.222955e-06 ; 0.362933 -5.222955e-06 6.711850e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 523 - CD_Lyso_3 CD2_Lyso_67 1 0.000000e+00 5.222955e-06 ; 0.362933 -5.222955e-06 6.711850e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 524 - CD_Lyso_3 CE1_Lyso_67 1 4.213612e-03 2.164401e-05 ; 0.415382 2.050744e-01 7.253550e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 525 - CD_Lyso_3 CE2_Lyso_67 1 4.213612e-03 2.164401e-05 ; 0.415382 2.050744e-01 7.253550e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 526 - CD_Lyso_3 CZ_Lyso_67 1 4.980860e-03 2.379335e-05 ; 0.410385 2.606712e-01 2.138291e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 527 - CD_Lyso_3 CA_Lyso_68 1 0.000000e+00 3.456591e-05 ; 0.424835 -3.456591e-05 6.591000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 531 - CD_Lyso_3 CB_Lyso_68 1 0.000000e+00 1.725853e-05 ; 0.400944 -1.725853e-05 4.992500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 22 532 - CD_Lyso_3 CG_Lyso_68 1 0.000000e+00 6.960186e-06 ; 0.371722 -6.960186e-06 5.907500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 22 533 - CD_Lyso_3 OD1_Lyso_68 1 0.000000e+00 1.685755e-06 ; 0.330293 -1.685755e-06 6.049000e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 22 534 - CD_Lyso_3 ND2_Lyso_68 1 0.000000e+00 6.304373e-06 ; 0.368669 -6.304373e-06 1.472500e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 22 535 - CD_Lyso_3 CA_Lyso_71 1 1.386918e-02 2.516197e-04 ; 0.512604 1.911158e-01 5.529294e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 556 - CD_Lyso_3 CB_Lyso_71 1 1.055253e-02 8.901296e-05 ; 0.451180 3.127516e-01 5.886902e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 22 557 - CD_Lyso_3 CG1_Lyso_71 1 3.177664e-03 7.993209e-06 ; 0.368781 3.158164e-01 6.248402e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 22 558 - CD_Lyso_3 CG2_Lyso_71 1 3.984380e-03 1.251624e-05 ; 0.382694 3.170938e-01 6.405558e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 22 559 - CD_Lyso_3 CG1_Lyso_75 1 0.000000e+00 9.475695e-06 ; 0.381403 -9.475695e-06 6.022750e-04 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 22 583 - CD_Lyso_3 CG2_Lyso_75 1 1.337742e-02 1.332732e-04 ; 0.463869 3.356928e-01 2.545435e-03 7.457100e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 22 584 - CD_Lyso_3 OH_Lyso_88 1 0.000000e+00 2.384665e-06 ; 0.339979 -2.384665e-06 4.426675e-04 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 22 691 - CD_Lyso_3 CA_Lyso_93 1 0.000000e+00 3.173594e-05 ; 0.421822 -3.173594e-05 1.243625e-04 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 725 - CD_Lyso_3 C_Lyso_93 1 0.000000e+00 6.891059e-06 ; 0.371413 -6.891059e-06 5.505500e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 727 - CD_Lyso_3 O_Lyso_93 1 3.942347e-03 1.546205e-05 ; 0.397117 2.512943e-01 2.106605e-03 2.227150e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 22 728 - CD_Lyso_3 CA_Lyso_94 1 0.000000e+00 4.076117e-05 ; 0.430712 -4.076117e-05 9.640000e-06 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 730 - CD_Lyso_3 CA_Lyso_96 1 7.448331e-02 1.398013e-03 ; 0.515516 9.920802e-01 1.108886e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 748 - CD_Lyso_3 CB_Lyso_96 1 3.385447e-02 4.240368e-04 ; 0.481908 6.757227e-01 5.455687e-03 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 749 - CD_Lyso_3 CG_Lyso_96 1 0.000000e+00 1.696074e-05 ; 0.400363 -1.696074e-05 5.003000e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 750 - CD_Lyso_3 CD_Lyso_96 1 0.000000e+00 1.696065e-05 ; 0.400363 -1.696065e-05 5.003250e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 751 - CD_Lyso_3 C_Lyso_96 1 5.776910e-02 4.186446e-04 ; 0.439904 1.992901e+00 1.045652e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 756 - CD_Lyso_3 O_Lyso_96 1 1.785690e-02 7.317331e-05 ; 0.400029 1.089430e+00 1.379356e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 22 757 - CD_Lyso_3 N_Lyso_97 1 4.359889e-02 1.874487e-04 ; 0.403244 2.535178e+00 3.526976e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 22 758 - CD_Lyso_3 CA_Lyso_97 1 1.365425e-02 2.453183e-05 ; 0.348667 1.899967e+00 9.969139e-01 1.408180e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 759 - CD_Lyso_3 CB_Lyso_97 1 1.093538e-02 1.718079e-05 ; 0.340959 1.740062e+00 9.923071e-01 2.006073e-02 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 22 760 - CD_Lyso_3 C_Lyso_97 1 2.992045e-02 7.909458e-05 ; 0.371846 2.829630e+00 6.825125e-01 2.126250e-05 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 761 - CD_Lyso_3 O_Lyso_97 1 8.018415e-03 5.928758e-06 ; 0.300709 2.711149e+00 5.232937e-01 3.136825e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 22 762 - CD_Lyso_3 N_Lyso_98 1 3.228878e-02 2.224269e-04 ; 0.436204 1.171807e+00 1.659156e-02 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 22 763 - CD_Lyso_3 CA_Lyso_98 1 1.523547e-01 2.837746e-03 ; 0.514857 2.044928e+00 1.175022e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 764 - CD_Lyso_3 N_Lyso_100 1 1.337528e-02 9.349313e-05 ; 0.437266 4.783720e-01 3.505007e-03 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 22 773 - CD_Lyso_3 CA_Lyso_100 1 8.886013e-02 7.007514e-04 ; 0.446145 2.817020e+00 6.634862e-01 2.501675e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 774 - CD_Lyso_3 CB_Lyso_100 1 1.665359e-02 3.753841e-05 ; 0.362100 1.847056e+00 9.919639e-01 1.577669e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 775 - CD_Lyso_3 CG1_Lyso_100 1 4.684006e-02 2.007040e-04 ; 0.403017 2.732869e+00 8.480033e-01 1.850975e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 776 - CD_Lyso_3 CG2_Lyso_100 1 9.814711e-03 1.525714e-05 ; 0.340355 1.578417e+00 9.726772e-01 2.825288e-02 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 22 777 - CD_Lyso_3 CD_Lyso_100 1 1.041099e-02 1.644223e-05 ; 0.341254 1.648022e+00 5.203534e-01 1.293057e-02 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 22 778 - CD_Lyso_3 C_Lyso_100 1 4.488548e-02 1.954259e-04 ; 0.404091 2.577328e+00 3.876541e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 779 - CD_Lyso_3 O_Lyso_100 1 1.246088e-02 5.802907e-05 ; 0.408648 6.689469e-01 5.373432e-03 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 22 780 - CD_Lyso_3 N_Lyso_101 1 1.968001e-02 3.732706e-05 ; 0.351830 2.593982e+00 4.024020e-01 1.482150e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 22 781 - CD_Lyso_3 CA_Lyso_101 1 3.435797e-02 1.307553e-04 ; 0.395129 2.257023e+00 4.120531e-01 2.613897e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 22 782 - CD_Lyso_3 CB_Lyso_101 1 2.920210e-02 8.500883e-05 ; 0.377869 2.507865e+00 3.898869e-01 1.409382e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 783 - CD_Lyso_3 CG_Lyso_101 1 5.326969e-02 3.223382e-04 ; 0.426879 2.200840e+00 1.666701e-01 1.180260e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 784 - CD_Lyso_3 OD1_Lyso_101 1 0.000000e+00 2.232042e-06 ; 0.338110 -2.232042e-06 4.622250e-05 1.020977e-03 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 22 785 - CD_Lyso_3 ND2_Lyso_101 1 2.847813e-02 1.274194e-04 ; 0.405933 1.591210e+00 1.938952e-01 5.472735e-03 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 22 786 - CD_Lyso_3 C_Lyso_101 1 0.000000e+00 5.858515e-06 ; 0.366423 -5.858515e-06 2.393250e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 787 - CD_Lyso_3 CB_Lyso_104 1 0.000000e+00 2.943659e-06 ; 0.345998 -2.943659e-06 1.134770e-03 4.620902e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 22 806 - CD_Lyso_3 CG_Lyso_104 1 0.000000e+00 1.887777e-06 ; 0.333423 -1.887777e-06 5.818000e-04 7.392362e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 807 - CD_Lyso_3 CD1_Lyso_104 1 0.000000e+00 1.624275e-05 ; 0.398922 -1.624275e-05 2.328568e-02 2.671831e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 808 - CD_Lyso_3 CD2_Lyso_104 1 0.000000e+00 1.624275e-05 ; 0.398922 -1.624275e-05 2.328568e-02 2.671831e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 809 - CD_Lyso_3 CE1_Lyso_104 1 0.000000e+00 4.842346e-05 ; 0.436940 -4.842346e-05 3.044156e-02 6.702352e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 810 - CD_Lyso_3 CE2_Lyso_104 1 0.000000e+00 4.842346e-05 ; 0.436940 -4.842346e-05 3.044156e-02 6.702352e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 811 - CD_Lyso_3 CZ_Lyso_104 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 5.056045e-03 7.820019e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 812 - CD_Lyso_3 CE2_Lyso_158 1 0.000000e+00 6.958626e-06 ; 0.371715 -6.958626e-06 5.000750e-05 4.229125e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 1243 - CD_Lyso_3 CZ2_Lyso_158 1 0.000000e+00 1.046944e-05 ; 0.384586 -1.046944e-05 4.738262e-03 6.839880e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 1245 - CD_Lyso_3 CZ3_Lyso_158 1 0.000000e+00 4.724939e-05 ; 0.436047 -4.724939e-05 1.591330e-03 2.379127e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 1246 - CD_Lyso_3 CH2_Lyso_158 1 3.310864e-03 1.419625e-05 ; 0.403062 1.930408e-01 1.701116e-02 1.103494e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 22 1247 - C_Lyso_3 CG_Lyso_4 1 0.000000e+00 1.076115e-05 ; 0.385468 -1.076115e-05 3.961590e-01 9.413757e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 28 - C_Lyso_3 CD1_Lyso_4 1 0.000000e+00 1.993118e-05 ; 0.405784 -1.993118e-05 1.296456e-01 5.023278e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 29 - C_Lyso_3 CD2_Lyso_4 1 0.000000e+00 1.993118e-05 ; 0.405784 -1.993118e-05 1.296456e-01 5.023278e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 30 - C_Lyso_3 CE1_Lyso_4 1 0.000000e+00 1.785899e-06 ; 0.331885 -1.785899e-06 1.665307e-03 8.551074e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 31 - C_Lyso_3 CE2_Lyso_4 1 0.000000e+00 1.785899e-06 ; 0.331885 -1.785899e-06 1.665307e-03 8.551074e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 32 - C_Lyso_3 O_Lyso_4 1 0.000000e+00 3.257231e-06 ; 0.348929 -3.257231e-06 1.000000e+00 8.914637e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 23 35 - C_Lyso_3 N_Lyso_5 1 0.000000e+00 7.324748e-07 ; 0.308129 -7.324748e-07 1.000000e+00 9.449578e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 23 36 - C_Lyso_3 CA_Lyso_5 1 0.000000e+00 3.696363e-06 ; 0.352626 -3.696363e-06 9.999969e-01 7.595693e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 23 37 - C_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.327590e-05 ; 0.392273 -1.327590e-05 3.258857e-01 1.777869e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 23 38 - C_Lyso_3 CG_Lyso_5 1 0.000000e+00 9.239698e-06 ; 0.380602 -9.239698e-06 3.077500e-05 1.753497e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 23 39 - C_Lyso_3 C_Lyso_5 1 3.407501e-03 1.465873e-05 ; 0.403283 1.980231e-01 9.930911e-01 2.111932e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 43 - C_Lyso_3 N_Lyso_6 1 1.844529e-03 2.585820e-06 ; 0.334543 3.289368e-01 1.000000e+00 1.667712e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 23 45 - C_Lyso_3 CA_Lyso_6 1 4.168499e-03 1.482718e-05 ; 0.390703 2.929820e-01 9.999993e-01 3.355520e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 23 46 - C_Lyso_3 CB_Lyso_6 1 2.484511e-03 4.937377e-06 ; 0.354576 3.125544e-01 9.999976e-01 2.293350e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 23 47 - C_Lyso_3 CG_Lyso_6 1 6.686557e-03 4.696859e-05 ; 0.437624 2.379784e-01 5.377100e-01 5.257937e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 23 48 - C_Lyso_3 SD_Lyso_6 1 2.099252e-03 1.263351e-05 ; 0.426491 8.720576e-02 1.265325e-02 2.321387e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 23 49 - C_Lyso_3 CE_Lyso_6 1 0.000000e+00 1.869838e-05 ; 0.403630 -1.869838e-05 7.827930e-03 2.466977e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 23 50 - C_Lyso_3 C_Lyso_6 1 7.694489e-03 4.491876e-05 ; 0.424334 3.295124e-01 8.155150e-01 4.994175e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 51 - C_Lyso_3 N_Lyso_7 1 3.302990e-03 8.022652e-06 ; 0.366636 3.399669e-01 9.993567e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 23 53 - C_Lyso_3 CA_Lyso_7 1 1.196254e-02 1.052754e-04 ; 0.454378 3.398285e-01 9.966708e-01 2.020000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 23 54 - C_Lyso_3 CB_Lyso_7 1 7.752859e-03 4.432970e-05 ; 0.422869 3.389760e-01 9.802858e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 23 55 - C_Lyso_3 CG_Lyso_7 1 9.646506e-03 6.928063e-05 ; 0.439245 3.357904e-01 9.214034e-01 3.900425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 23 56 - C_Lyso_3 CD1_Lyso_7 1 6.052350e-03 3.231698e-05 ; 0.418072 2.833722e-01 3.324890e-01 2.499725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 23 57 - C_Lyso_3 CD2_Lyso_7 1 5.674314e-03 2.680722e-05 ; 0.409628 3.002721e-01 4.618454e-01 4.257950e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 23 58 - C_Lyso_3 CD_Lyso_29 1 0.000000e+00 6.369752e-06 ; 0.368986 -6.369752e-06 1.349325e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 23 242 - C_Lyso_3 CG_Lyso_67 1 0.000000e+00 4.243162e-06 ; 0.356704 -4.243162e-06 2.048750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 522 - C_Lyso_3 CD1_Lyso_67 1 5.083941e-03 2.559142e-05 ; 0.413983 2.524914e-01 1.823845e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 523 - C_Lyso_3 CD2_Lyso_67 1 5.083941e-03 2.559142e-05 ; 0.413983 2.524914e-01 1.823845e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 524 - C_Lyso_3 CE1_Lyso_67 1 1.870218e-03 2.837631e-06 ; 0.338983 3.081544e-01 5.383483e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 525 - C_Lyso_3 CE2_Lyso_67 1 1.870218e-03 2.837631e-06 ; 0.338983 3.081544e-01 5.383483e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 526 - C_Lyso_3 CZ_Lyso_67 1 1.966903e-03 2.901857e-06 ; 0.337403 3.332957e-01 8.777718e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 23 527 - C_Lyso_3 CB_Lyso_71 1 0.000000e+00 2.181230e-05 ; 0.408845 -2.181230e-05 1.590250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 23 557 - C_Lyso_3 CG1_Lyso_71 1 0.000000e+00 5.051526e-06 ; 0.361925 -5.051526e-06 8.530850e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 23 558 - C_Lyso_3 CA_Lyso_97 1 0.000000e+00 1.727296e-05 ; 0.400972 -1.727296e-05 1.362025e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 23 759 - C_Lyso_3 CZ3_Lyso_158 1 0.000000e+00 4.418910e-06 ; 0.357912 -4.418910e-06 1.078000e-05 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 23 1246 - C_Lyso_3 CH2_Lyso_158 1 0.000000e+00 3.231158e-06 ; 0.348696 -3.231158e-06 2.332350e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 23 1247 - O_Lyso_3 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 24 - O_Lyso_3 CB_Lyso_4 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999854e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 24 27 - O_Lyso_3 CG_Lyso_4 1 0.000000e+00 2.445308e-06 ; 0.340691 -2.445308e-06 1.514897e-03 3.754056e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 28 - O_Lyso_3 CD1_Lyso_4 1 0.000000e+00 2.377153e-06 ; 0.339890 -2.377153e-06 3.376400e-04 2.040516e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 29 - O_Lyso_3 CD2_Lyso_4 1 0.000000e+00 2.377153e-06 ; 0.339890 -2.377153e-06 3.376400e-04 2.040516e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 30 - O_Lyso_3 C_Lyso_4 1 0.000000e+00 3.768917e-07 ; 0.291531 -3.768917e-07 9.999940e-01 9.775484e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 34 - O_Lyso_3 O_Lyso_4 1 0.000000e+00 1.620362e-06 ; 0.329206 -1.620362e-06 9.999960e-01 8.473832e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 24 35 - O_Lyso_3 N_Lyso_5 1 0.000000e+00 1.189554e-06 ; 0.320835 -1.189554e-06 9.999939e-01 5.974377e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 24 36 - O_Lyso_3 CA_Lyso_5 1 0.000000e+00 3.962574e-06 ; 0.354676 -3.962574e-06 9.998106e-01 4.562819e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 24 37 - O_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.599619e-06 ; 0.342433 -2.599619e-06 2.579050e-04 1.908985e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 24 38 - O_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 41 - O_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 42 - O_Lyso_3 C_Lyso_5 1 1.678313e-03 3.377759e-06 ; 0.355325 2.084766e-01 9.590491e-01 1.664376e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 43 - O_Lyso_3 O_Lyso_5 1 2.642326e-03 1.608663e-05 ; 0.427313 1.085045e-01 5.173194e-01 6.272433e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 24 44 - O_Lyso_3 N_Lyso_6 1 5.476164e-04 2.679758e-07 ; 0.280718 2.797676e-01 9.999620e-01 4.338505e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 24 45 - O_Lyso_3 CA_Lyso_6 1 1.076495e-03 1.135393e-06 ; 0.319048 2.551631e-01 1.000000e+00 7.000710e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 24 46 - O_Lyso_3 CB_Lyso_6 1 6.882097e-04 4.567334e-07 ; 0.295341 2.592501e-01 9.999928e-01 6.465830e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 24 47 - O_Lyso_3 CG_Lyso_6 1 2.063896e-03 4.299976e-06 ; 0.357380 2.476563e-01 8.336185e-01 6.753115e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 24 48 - O_Lyso_3 SD_Lyso_6 1 0.000000e+00 8.722261e-06 ; 0.378779 -8.722261e-06 1.312459e-02 3.820500e-03 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 24 49 - O_Lyso_3 CE_Lyso_6 1 0.000000e+00 2.828851e-06 ; 0.344853 -2.828851e-06 8.009702e-03 4.965345e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 50 - O_Lyso_3 C_Lyso_6 1 1.789269e-03 2.354145e-06 ; 0.331024 3.399835e-01 9.996784e-01 7.562050e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 51 - O_Lyso_3 O_Lyso_6 1 6.906825e-03 4.595929e-05 ; 0.433693 2.594918e-01 5.593969e-01 3.600030e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 24 52 - O_Lyso_3 N_Lyso_7 1 3.965203e-04 1.156091e-07 ; 0.257506 3.399999e-01 9.999971e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 24 53 - O_Lyso_3 CA_Lyso_7 1 2.279459e-03 3.820540e-06 ; 0.344653 3.399999e-01 9.999984e-01 4.766700e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 24 54 - O_Lyso_3 CB_Lyso_7 1 1.361453e-03 1.362911e-06 ; 0.316284 3.399991e-01 9.999823e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 24 55 - O_Lyso_3 CG_Lyso_7 1 1.785690e-03 2.345115e-06 ; 0.330923 3.399287e-01 9.986153e-01 5.037225e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 24 56 - O_Lyso_3 CD1_Lyso_7 1 1.486908e-03 1.864207e-06 ; 0.328374 2.964926e-01 4.291205e-01 2.498000e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 57 - O_Lyso_3 CD2_Lyso_7 1 1.191561e-03 1.142850e-06 ; 0.314036 3.105871e-01 5.644262e-01 4.614250e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 58 - O_Lyso_3 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 60 - O_Lyso_3 N_Lyso_8 1 0.000000e+00 6.923574e-07 ; 0.306686 -6.923574e-07 7.208750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 24 61 - O_Lyso_3 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 71 - O_Lyso_3 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 79 - O_Lyso_3 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 84 - O_Lyso_3 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 85 - O_Lyso_3 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 87 - O_Lyso_3 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 93 - O_Lyso_3 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 94 - O_Lyso_3 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 96 - O_Lyso_3 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 100 - O_Lyso_3 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 108 - O_Lyso_3 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 119 - O_Lyso_3 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 127 - O_Lyso_3 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 136 - O_Lyso_3 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 144 - O_Lyso_3 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 156 - O_Lyso_3 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 165 - O_Lyso_3 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 170 - O_Lyso_3 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 171 - O_Lyso_3 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 173 - O_Lyso_3 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 180 - O_Lyso_3 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 186 - O_Lyso_3 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 187 - O_Lyso_3 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 189 - O_Lyso_3 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 193 - O_Lyso_3 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 205 - O_Lyso_3 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 217 - O_Lyso_3 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 224 - O_Lyso_3 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 232 - O_Lyso_3 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 236 - O_Lyso_3 CD_Lyso_29 1 0.000000e+00 1.761894e-06 ; 0.331511 -1.761894e-06 4.328375e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 242 - O_Lyso_3 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 244 - O_Lyso_3 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 248 - O_Lyso_3 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 258 - O_Lyso_3 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 266 - O_Lyso_3 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 274 - O_Lyso_3 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 281 - O_Lyso_3 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 290 - O_Lyso_3 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 296 - O_Lyso_3 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 303 - O_Lyso_3 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 309 - O_Lyso_3 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 317 - O_Lyso_3 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 322 - O_Lyso_3 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 325 - O_Lyso_3 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 330 - O_Lyso_3 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 335 - O_Lyso_3 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 344 - O_Lyso_3 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 350 - O_Lyso_3 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 356 - O_Lyso_3 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 357 - O_Lyso_3 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 359 - O_Lyso_3 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 367 - O_Lyso_3 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 372 - O_Lyso_3 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 373 - O_Lyso_3 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 375 - O_Lyso_3 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 384 - O_Lyso_3 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 389 - O_Lyso_3 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 397 - O_Lyso_3 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 401 - O_Lyso_3 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 412 - O_Lyso_3 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 417 - O_Lyso_3 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 420 - O_Lyso_3 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 427 - O_Lyso_3 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 432 - O_Lyso_3 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 435 - O_Lyso_3 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 439 - O_Lyso_3 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 446 - O_Lyso_3 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 454 - O_Lyso_3 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 461 - O_Lyso_3 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 470 - O_Lyso_3 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 475 - O_Lyso_3 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 476 - O_Lyso_3 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 478 - O_Lyso_3 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 484 - O_Lyso_3 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 485 - O_Lyso_3 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 487 - O_Lyso_3 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 492 - O_Lyso_3 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 498 - O_Lyso_3 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 499 - O_Lyso_3 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 501 - O_Lyso_3 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 510 - O_Lyso_3 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 518 - O_Lyso_3 CD1_Lyso_67 1 1.382957e-03 4.798952e-06 ; 0.389096 9.963481e-02 9.334920e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 523 - O_Lyso_3 CD2_Lyso_67 1 1.382957e-03 4.798952e-06 ; 0.389096 9.963481e-02 9.334920e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 524 - O_Lyso_3 CE1_Lyso_67 1 1.778461e-03 2.703308e-06 ; 0.339085 2.925050e-01 3.971032e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 525 - O_Lyso_3 CE2_Lyso_67 1 1.778461e-03 2.703308e-06 ; 0.339085 2.925050e-01 3.971032e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 526 - O_Lyso_3 CZ_Lyso_67 1 1.492127e-03 1.683673e-06 ; 0.322658 3.305930e-01 8.328333e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 24 527 - O_Lyso_3 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 529 - O_Lyso_3 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 534 - O_Lyso_3 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 537 - O_Lyso_3 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 543 - O_Lyso_3 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 546 - O_Lyso_3 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 551 - O_Lyso_3 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 552 - O_Lyso_3 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 554 - O_Lyso_3 CG1_Lyso_71 1 0.000000e+00 2.647629e-06 ; 0.342956 -2.647629e-06 8.817500e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 558 - O_Lyso_3 CG2_Lyso_71 1 0.000000e+00 2.228915e-06 ; 0.338071 -2.228915e-06 5.555500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 24 559 - O_Lyso_3 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 561 - O_Lyso_3 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 566 - O_Lyso_3 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 567 - O_Lyso_3 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 569 - O_Lyso_3 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 574 - O_Lyso_3 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 579 - O_Lyso_3 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 586 - O_Lyso_3 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 597 - O_Lyso_3 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 601 - O_Lyso_3 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 609 - O_Lyso_3 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 617 - O_Lyso_3 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 628 - O_Lyso_3 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 633 - O_Lyso_3 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 636 - O_Lyso_3 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 641 - O_Lyso_3 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 650 - O_Lyso_3 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 658 - O_Lyso_3 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 667 - O_Lyso_3 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 674 - O_Lyso_3 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 681 - O_Lyso_3 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 693 - O_Lyso_3 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 698 - O_Lyso_3 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 699 - O_Lyso_3 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 701 - O_Lyso_3 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 707 - O_Lyso_3 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 715 - O_Lyso_3 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 720 - O_Lyso_3 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 721 - O_Lyso_3 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 723 - O_Lyso_3 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 728 - O_Lyso_3 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 735 - O_Lyso_3 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 746 - O_Lyso_3 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 757 - O_Lyso_3 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 762 - O_Lyso_3 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 767 - O_Lyso_3 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 772 - O_Lyso_3 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 780 - O_Lyso_3 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 785 - O_Lyso_3 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 788 - O_Lyso_3 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 796 - O_Lyso_3 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 803 - O_Lyso_3 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 814 - O_Lyso_3 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 820 - O_Lyso_3 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 823 - O_Lyso_3 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 831 - O_Lyso_3 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 835 - O_Lyso_3 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 841 - O_Lyso_3 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 842 - O_Lyso_3 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 844 - O_Lyso_3 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 851 - O_Lyso_3 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 855 - O_Lyso_3 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 862 - O_Lyso_3 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 867 - O_Lyso_3 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 871 - O_Lyso_3 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 882 - O_Lyso_3 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 889 - O_Lyso_3 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 894 - O_Lyso_3 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 897 - O_Lyso_3 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 903 - O_Lyso_3 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 911 - O_Lyso_3 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 922 - O_Lyso_3 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 930 - O_Lyso_3 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 938 - O_Lyso_3 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 944 - O_Lyso_3 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 947 - O_Lyso_3 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 953 - O_Lyso_3 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 956 - O_Lyso_3 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 965 - O_Lyso_3 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 976 - O_Lyso_3 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 990 - O_Lyso_3 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 995 - O_Lyso_3 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 996 - O_Lyso_3 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 998 - O_Lyso_3 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1004 - O_Lyso_3 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1005 - O_Lyso_3 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1007 - O_Lyso_3 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1012 - O_Lyso_3 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1017 - O_Lyso_3 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1024 - O_Lyso_3 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1029 - O_Lyso_3 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1032 - O_Lyso_3 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1040 - O_Lyso_3 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1045 - O_Lyso_3 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1054 - O_Lyso_3 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1060 - O_Lyso_3 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1071 - O_Lyso_3 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1085 - O_Lyso_3 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1097 - O_Lyso_3 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1102 - O_Lyso_3 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1105 - O_Lyso_3 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1111 - O_Lyso_3 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1114 - O_Lyso_3 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1121 - O_Lyso_3 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1128 - O_Lyso_3 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1133 - O_Lyso_3 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1136 - O_Lyso_3 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1147 - O_Lyso_3 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1152 - O_Lyso_3 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1161 - O_Lyso_3 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1172 - O_Lyso_3 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1179 - O_Lyso_3 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1187 - O_Lyso_3 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1194 - O_Lyso_3 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1201 - O_Lyso_3 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1206 - O_Lyso_3 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1217 - O_Lyso_3 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1224 - O_Lyso_3 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1228 - O_Lyso_3 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1235 - O_Lyso_3 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1249 - O_Lyso_3 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1254 - O_Lyso_3 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1255 - O_Lyso_3 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1257 - O_Lyso_3 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1262 - O_Lyso_3 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 24 1274 - O_Lyso_3 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1283 - O_Lyso_3 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 24 1284 - N_Lyso_4 CD1_Lyso_4 1 0.000000e+00 4.984378e-06 ; 0.361522 -4.984378e-06 6.467411e-01 8.291346e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 29 - N_Lyso_4 CD2_Lyso_4 1 0.000000e+00 4.984378e-06 ; 0.361522 -4.984378e-06 6.467411e-01 8.291346e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 30 - N_Lyso_4 CE1_Lyso_4 1 0.000000e+00 4.254378e-06 ; 0.356782 -4.254378e-06 1.004585e-01 2.453154e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 31 - N_Lyso_4 CE2_Lyso_4 1 0.000000e+00 4.254378e-06 ; 0.356782 -4.254378e-06 1.004585e-01 2.453154e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 32 - N_Lyso_4 CZ_Lyso_4 1 0.000000e+00 6.379501e-06 ; 0.369033 -6.379501e-06 8.856915e-03 2.144030e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 33 - N_Lyso_4 CA_Lyso_5 1 0.000000e+00 4.402447e-06 ; 0.357801 -4.402447e-06 9.999989e-01 9.998595e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 25 37 - N_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.899085e-06 ; 0.366633 -5.899085e-06 3.782291e-01 2.269043e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 38 - N_Lyso_4 CG_Lyso_5 1 0.000000e+00 3.154346e-06 ; 0.347997 -3.154346e-06 9.173950e-04 1.299669e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 39 - N_Lyso_4 C_Lyso_5 1 2.168123e-03 1.083601e-05 ; 0.413489 1.084522e-01 3.765962e-01 4.570824e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 43 - N_Lyso_4 N_Lyso_6 1 3.491141e-03 1.086838e-05 ; 0.382120 2.803561e-01 8.084353e-01 3.467622e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 25 45 - N_Lyso_4 CA_Lyso_6 1 1.284788e-02 1.287057e-04 ; 0.464295 3.206306e-01 8.271115e-01 1.621182e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 25 46 - N_Lyso_4 CB_Lyso_6 1 8.604298e-03 6.464091e-05 ; 0.442553 2.863277e-01 3.521572e-01 7.454450e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 47 - N_Lyso_4 CG_Lyso_6 1 0.000000e+00 4.038549e-06 ; 0.355237 -4.038549e-06 1.045860e-03 2.007192e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 48 - N_Lyso_4 CA_Lyso_7 1 5.958655e-03 7.144370e-05 ; 0.478413 1.242432e-01 1.506360e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 25 54 - N_Lyso_4 CB_Lyso_7 1 6.668943e-03 5.142520e-05 ; 0.444481 2.162112e-01 9.007422e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 55 - N_Lyso_4 CG_Lyso_7 1 8.061668e-03 8.590193e-05 ; 0.469097 1.891415e-01 5.321044e-02 5.848475e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 25 56 - N_Lyso_4 CD1_Lyso_7 1 2.145787e-03 1.375056e-05 ; 0.430978 8.371304e-02 6.849375e-03 4.303750e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 25 57 - N_Lyso_4 CD_Lyso_29 1 0.000000e+00 3.003066e-06 ; 0.346575 -3.003066e-06 7.184175e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 25 242 - N_Lyso_4 CG_Lyso_64 1 0.000000e+00 8.285631e-06 ; 0.377161 -8.285631e-06 3.375000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 496 - N_Lyso_4 OE1_Lyso_64 1 0.000000e+00 1.013186e-06 ; 0.316573 -1.013186e-06 3.250000e-08 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 25 498 - N_Lyso_4 OE2_Lyso_64 1 0.000000e+00 1.013186e-06 ; 0.316573 -1.013186e-06 3.250000e-08 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 25 499 - N_Lyso_4 CB_Lyso_67 1 0.000000e+00 6.621803e-06 ; 0.370181 -6.621803e-06 6.727500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 25 521 - N_Lyso_4 CG_Lyso_67 1 1.996729e-03 9.685830e-06 ; 0.411437 1.029062e-01 9.948037e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 522 - N_Lyso_4 CD1_Lyso_67 1 2.752000e-03 6.537579e-06 ; 0.365282 2.896143e-01 3.753978e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 523 - N_Lyso_4 CD2_Lyso_67 1 2.752000e-03 6.537579e-06 ; 0.365282 2.896143e-01 3.753978e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 524 - N_Lyso_4 CE1_Lyso_67 1 9.220806e-04 6.960704e-07 ; 0.301750 3.053688e-01 5.099629e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 525 - N_Lyso_4 CE2_Lyso_67 1 9.220806e-04 6.960704e-07 ; 0.301750 3.053688e-01 5.099629e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 526 - N_Lyso_4 CZ_Lyso_67 1 1.540481e-03 1.788740e-06 ; 0.324202 3.316694e-01 8.504479e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 25 527 - N_Lyso_4 OD1_Lyso_68 1 0.000000e+00 5.811471e-07 ; 0.302244 -5.811471e-07 3.335750e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 25 534 - N_Lyso_4 ND2_Lyso_68 1 0.000000e+00 1.847320e-06 ; 0.332822 -1.847320e-06 3.029150e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 25 535 - N_Lyso_4 CB_Lyso_71 1 0.000000e+00 1.383038e-05 ; 0.393613 -1.383038e-05 5.722500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 25 557 - N_Lyso_4 CG1_Lyso_71 1 0.000000e+00 3.352645e-06 ; 0.349770 -3.352645e-06 3.093400e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 25 558 - N_Lyso_4 CG2_Lyso_71 1 0.000000e+00 2.862176e-06 ; 0.345190 -2.862176e-06 1.008930e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 25 559 - CA_Lyso_4 CE1_Lyso_4 1 0.000000e+00 1.822495e-05 ; 0.402769 -1.822495e-05 9.999937e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 31 - CA_Lyso_4 CE2_Lyso_4 1 0.000000e+00 1.822495e-05 ; 0.402769 -1.822495e-05 9.999937e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 32 - CA_Lyso_4 CZ_Lyso_4 1 0.000000e+00 1.563729e-05 ; 0.397661 -1.563729e-05 9.999748e-01 9.994212e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 33 - CA_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.255135e-05 ; 0.439928 -5.255135e-05 1.000000e+00 9.999938e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 38 - CA_Lyso_4 CG_Lyso_5 1 0.000000e+00 7.151971e-05 ; 0.451373 -7.151971e-05 5.522177e-01 8.696505e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 39 - CA_Lyso_4 CD_Lyso_5 1 0.000000e+00 4.886671e-05 ; 0.437271 -4.886671e-05 4.214579e-02 5.596814e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 40 - CA_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.420535e-06 ; 0.340402 -2.420535e-06 4.887600e-04 9.695785e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 26 41 - CA_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.420535e-06 ; 0.340402 -2.420535e-06 4.887600e-04 9.695785e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 26 42 - CA_Lyso_4 C_Lyso_5 1 0.000000e+00 1.013156e-05 ; 0.383536 -1.013156e-05 1.000000e+00 9.999971e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 43 - CA_Lyso_4 O_Lyso_5 1 0.000000e+00 6.396444e-05 ; 0.447193 -6.396444e-05 3.930826e-02 7.213593e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 26 44 - CA_Lyso_4 N_Lyso_6 1 0.000000e+00 3.799817e-06 ; 0.353438 -3.799817e-06 9.999918e-01 4.024696e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 45 - CA_Lyso_4 CA_Lyso_6 1 0.000000e+00 2.288092e-05 ; 0.410478 -2.288092e-05 1.000000e+00 3.787384e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 46 - CA_Lyso_4 CB_Lyso_6 1 8.689413e-03 1.566660e-04 ; 0.512072 1.204886e-01 9.763207e-01 9.376991e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 47 - CA_Lyso_4 CG_Lyso_6 1 0.000000e+00 2.229642e-05 ; 0.409593 -2.229642e-05 2.964255e-03 1.201076e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 48 - CA_Lyso_4 CE_Lyso_6 1 0.000000e+00 5.405252e-05 ; 0.440962 -5.405252e-05 6.000000e-08 4.034622e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 50 - CA_Lyso_4 C_Lyso_6 1 1.018124e-02 1.449985e-04 ; 0.492335 1.787221e-01 5.777358e-01 1.788204e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 51 - CA_Lyso_4 N_Lyso_7 1 7.100582e-03 3.989595e-05 ; 0.421637 3.159360e-01 9.996150e-01 2.146577e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 53 - CA_Lyso_4 CA_Lyso_7 1 1.118406e-02 1.314391e-04 ; 0.476820 2.379109e-01 9.999935e-01 9.791167e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 54 - CA_Lyso_4 CB_Lyso_7 1 6.940194e-03 4.953852e-05 ; 0.438795 2.430749e-01 9.999265e-01 8.855130e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 55 - CA_Lyso_4 CG_Lyso_7 1 1.573918e-02 2.983691e-04 ; 0.516371 2.075632e-01 9.734445e-01 1.719630e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 56 - CA_Lyso_4 CD1_Lyso_7 1 1.074512e-02 1.522713e-04 ; 0.491928 1.895590e-01 2.587178e-01 6.486295e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 57 - CA_Lyso_4 CD2_Lyso_7 1 1.079273e-02 1.856497e-04 ; 0.508074 1.568587e-01 2.401083e-01 1.136925e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 58 - CA_Lyso_4 C_Lyso_7 1 1.608719e-02 2.401762e-04 ; 0.496221 2.693832e-01 2.533027e-01 1.024030e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 59 - CA_Lyso_4 N_Lyso_8 1 1.247924e-02 1.170560e-04 ; 0.459234 3.326004e-01 8.659839e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 61 - CA_Lyso_4 CA_Lyso_8 1 3.585299e-02 9.547042e-04 ; 0.546459 3.366061e-01 9.361349e-01 1.112800e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 62 - CA_Lyso_4 CB_Lyso_8 1 2.250958e-02 3.772577e-04 ; 0.505877 3.357658e-01 9.209633e-01 4.998650e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 63 - CA_Lyso_4 CG_Lyso_8 1 1.247775e-02 1.518186e-04 ; 0.479584 2.563819e-01 1.967176e-01 1.202442e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 64 - CA_Lyso_4 CD_Lyso_8 1 9.965399e-03 1.005621e-04 ; 0.464861 2.468853e-01 1.647070e-01 1.354442e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 65 - CA_Lyso_4 NE_Lyso_8 1 3.738541e-03 2.561095e-05 ; 0.435800 1.364327e-01 1.909281e-02 1.970250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 66 - CA_Lyso_4 CZ_Lyso_8 1 4.736354e-03 3.977929e-05 ; 0.450854 1.409844e-01 2.085975e-02 7.996550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 67 - CA_Lyso_4 NH1_Lyso_8 1 3.302153e-03 1.718731e-05 ; 0.416296 1.586084e-01 3.735774e-02 1.709735e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 68 - CA_Lyso_4 NH2_Lyso_8 1 3.302153e-03 1.718731e-05 ; 0.416296 1.586084e-01 3.735774e-02 1.709735e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 26 69 - CA_Lyso_4 CG_Lyso_13 1 0.000000e+00 9.952562e-05 ; 0.463975 -9.952562e-05 4.373500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 104 - CA_Lyso_4 CD1_Lyso_13 1 0.000000e+00 4.317349e-05 ; 0.432781 -4.317349e-05 5.995000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 105 - CA_Lyso_4 CD2_Lyso_13 1 0.000000e+00 3.301514e-05 ; 0.423213 -3.301514e-05 1.015150e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 106 - CA_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.580114e-04 ; 0.482196 -1.580114e-04 1.200000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 238 - CA_Lyso_4 CB_Lyso_29 1 2.393481e-02 7.042671e-04 ; 0.555629 2.033586e-01 7.015522e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 239 - CA_Lyso_4 CG1_Lyso_29 1 1.796772e-02 2.988466e-04 ; 0.505234 2.700707e-01 2.567116e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 240 - CA_Lyso_4 CG2_Lyso_29 1 7.034839e-03 1.164196e-04 ; 0.504811 1.062728e-01 1.062108e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 241 - CA_Lyso_4 CD_Lyso_29 1 7.194590e-03 3.989612e-05 ; 0.420714 3.243557e-01 7.377061e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 242 - CA_Lyso_4 CA_Lyso_64 1 2.782245e-02 8.598279e-04 ; 0.560191 2.250708e-01 1.070090e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 494 - CA_Lyso_4 CB_Lyso_64 1 1.326071e-02 3.019528e-04 ; 0.532389 1.455909e-01 2.281448e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 495 - CA_Lyso_4 CG_Lyso_64 1 2.141631e-02 3.836137e-04 ; 0.511515 2.989064e-01 4.497420e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 496 - CA_Lyso_4 CD_Lyso_64 1 9.446206e-03 1.188173e-04 ; 0.482248 1.877479e-01 5.178786e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 497 - CA_Lyso_4 OE1_Lyso_64 1 3.099848e-03 2.005728e-05 ; 0.431673 1.197702e-01 1.380875e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 26 498 - CA_Lyso_4 OE2_Lyso_64 1 3.099848e-03 2.005728e-05 ; 0.431673 1.197702e-01 1.380875e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 26 499 - CA_Lyso_4 CA_Lyso_67 1 1.637902e-02 5.490808e-04 ; 0.567838 1.221461e-01 1.446169e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 520 - CA_Lyso_4 CB_Lyso_67 1 2.013322e-02 3.156053e-04 ; 0.500271 3.210867e-01 6.922717e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 521 - CA_Lyso_4 CG_Lyso_67 1 7.045756e-03 3.737765e-05 ; 0.417619 3.320345e-01 8.565079e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 522 - CA_Lyso_4 CD1_Lyso_67 1 2.709655e-03 5.505815e-06 ; 0.355892 3.333852e-01 8.793016e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 523 - CA_Lyso_4 CD2_Lyso_67 1 2.709655e-03 5.505815e-06 ; 0.355892 3.333852e-01 8.793016e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 524 - CA_Lyso_4 CE1_Lyso_67 1 1.309624e-03 1.266427e-06 ; 0.314465 3.385735e-01 9.726420e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 525 - CA_Lyso_4 CE2_Lyso_67 1 1.309624e-03 1.266427e-06 ; 0.314465 3.385735e-01 9.726420e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 526 - CA_Lyso_4 CZ_Lyso_67 1 1.642543e-03 1.984237e-06 ; 0.326347 3.399224e-01 9.984922e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 26 527 - CA_Lyso_4 CA_Lyso_68 1 0.000000e+00 8.973889e-05 ; 0.459990 -8.973889e-05 1.173500e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 531 - CA_Lyso_4 CB_Lyso_68 1 0.000000e+00 6.942190e-05 ; 0.450254 -6.942190e-05 5.425000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 26 532 - CA_Lyso_4 OD1_Lyso_68 1 2.947304e-03 1.955010e-05 ; 0.433465 1.110812e-01 1.166208e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 26 534 - CA_Lyso_4 ND2_Lyso_68 1 5.579003e-03 6.344921e-05 ; 0.474218 1.226385e-01 1.460083e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 26 535 - CA_Lyso_4 CB_Lyso_71 1 2.088469e-02 6.199604e-04 ; 0.556446 1.758863e-01 4.112028e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 26 557 - CA_Lyso_4 CG1_Lyso_71 1 8.333481e-03 1.400789e-04 ; 0.506125 1.239425e-01 1.497578e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 558 - CA_Lyso_4 CG2_Lyso_71 1 1.297097e-02 1.802482e-04 ; 0.490324 2.333533e-01 1.257089e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 26 559 - CB_Lyso_4 CZ_Lyso_4 1 0.000000e+00 6.958921e-06 ; 0.371716 -6.958921e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 33 - CB_Lyso_4 CA_Lyso_5 1 0.000000e+00 2.521220e-05 ; 0.413810 -2.521220e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 37 - CB_Lyso_4 CB_Lyso_5 1 0.000000e+00 1.508183e-05 ; 0.396465 -1.508183e-05 9.920188e-01 5.173566e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 38 - CB_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.927040e-05 ; 0.418989 -2.927040e-05 5.032812e-01 1.618099e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 39 - CB_Lyso_4 CD_Lyso_5 1 0.000000e+00 1.744009e-05 ; 0.401294 -1.744009e-05 2.216918e-02 9.357947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 40 - CB_Lyso_4 OE1_Lyso_5 1 0.000000e+00 1.981922e-06 ; 0.334778 -1.981922e-06 7.150675e-04 2.956220e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 27 41 - CB_Lyso_4 OE2_Lyso_5 1 0.000000e+00 1.981922e-06 ; 0.334778 -1.981922e-06 7.150675e-04 2.956220e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 27 42 - CB_Lyso_4 C_Lyso_5 1 0.000000e+00 9.612136e-05 ; 0.462631 -9.612136e-05 2.386730e-02 5.493592e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 43 - CB_Lyso_4 CA_Lyso_7 1 0.000000e+00 2.240060e-05 ; 0.409753 -2.240060e-05 4.862725e-04 1.662369e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 54 - CB_Lyso_4 CB_Lyso_7 1 0.000000e+00 9.484291e-05 ; 0.462115 -9.484291e-05 1.038228e-02 9.846417e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 55 - CB_Lyso_4 CG_Lyso_7 1 0.000000e+00 3.828746e-05 ; 0.428471 -3.828746e-05 1.864250e-04 1.887497e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 56 - CB_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.690814e-05 ; 0.400259 -1.690814e-05 8.909500e-05 1.087795e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 57 - CB_Lyso_4 CA_Lyso_8 1 0.000000e+00 8.863879e-05 ; 0.459517 -8.863879e-05 1.000000e-08 9.175275e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 62 - CB_Lyso_4 CB_Lyso_8 1 6.100717e-03 1.010881e-04 ; 0.504917 9.204533e-02 8.054105e-03 5.498600e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 63 - CB_Lyso_4 CG_Lyso_8 1 1.198152e-02 1.639268e-04 ; 0.489054 2.189342e-01 9.497216e-02 1.255805e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 64 - CB_Lyso_4 CD_Lyso_8 1 7.074361e-03 5.849313e-05 ; 0.449679 2.138994e-01 1.300240e-01 2.030665e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 65 - CB_Lyso_4 NE_Lyso_8 1 2.298319e-03 1.038887e-05 ; 0.406624 1.271137e-01 1.592833e-02 8.446000e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 27 66 - CB_Lyso_4 CZ_Lyso_8 1 2.120366e-03 9.782728e-06 ; 0.408014 1.148952e-01 1.683473e-02 1.802660e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 67 - CB_Lyso_4 NH1_Lyso_8 1 1.195800e-03 2.287300e-06 ; 0.352325 1.562911e-01 3.942917e-02 1.887712e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 27 68 - CB_Lyso_4 NH2_Lyso_8 1 1.195800e-03 2.287300e-06 ; 0.352325 1.562911e-01 3.942917e-02 1.887712e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 27 69 - CB_Lyso_4 CD2_Lyso_13 1 0.000000e+00 1.724636e-05 ; 0.400920 -1.724636e-05 5.027500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 106 - CB_Lyso_4 CB_Lyso_29 1 0.000000e+00 3.234050e-05 ; 0.422486 -3.234050e-05 1.205430e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 239 - CB_Lyso_4 CG1_Lyso_29 1 8.082996e-03 1.096612e-04 ; 0.488368 1.489470e-01 2.435304e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 240 - CB_Lyso_4 CG2_Lyso_29 1 0.000000e+00 1.747905e-05 ; 0.401368 -1.747905e-05 4.399000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 241 - CB_Lyso_4 CD_Lyso_29 1 1.021488e-02 8.836428e-05 ; 0.453079 2.952089e-01 4.185408e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 242 - CB_Lyso_4 CE_Lyso_60 1 0.000000e+00 1.795941e-05 ; 0.402276 -1.795941e-05 4.570150e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 467 - CB_Lyso_4 NZ_Lyso_60 1 0.000000e+00 9.800747e-06 ; 0.382477 -9.800747e-06 3.589750e-05 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 27 468 - CB_Lyso_4 N_Lyso_64 1 0.000000e+00 5.970260e-06 ; 0.367000 -5.970260e-06 2.171500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 27 493 - CB_Lyso_4 CA_Lyso_64 1 1.529297e-02 1.823515e-04 ; 0.477973 3.206376e-01 6.862523e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 494 - CB_Lyso_4 CB_Lyso_64 1 1.083266e-02 9.296026e-05 ; 0.452474 3.155823e-01 6.220026e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 495 - CB_Lyso_4 CG_Lyso_64 1 4.143597e-03 1.299840e-05 ; 0.382606 3.302214e-01 8.268355e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 496 - CB_Lyso_4 CD_Lyso_64 1 3.978455e-03 1.226054e-05 ; 0.381475 3.227448e-01 7.149556e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 497 - CB_Lyso_4 OE1_Lyso_64 1 1.546128e-03 2.172142e-06 ; 0.334663 2.751331e-01 2.832683e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 27 498 - CB_Lyso_4 OE2_Lyso_64 1 1.546128e-03 2.172142e-06 ; 0.334663 2.751331e-01 2.832683e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 27 499 - CB_Lyso_4 CA_Lyso_67 1 1.460120e-02 3.272272e-04 ; 0.530978 1.628801e-01 3.193144e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 520 - CB_Lyso_4 CB_Lyso_67 1 1.155207e-02 1.033599e-04 ; 0.455633 3.227807e-01 7.154556e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 521 - CB_Lyso_4 CG_Lyso_67 1 5.627237e-03 2.398757e-05 ; 0.402669 3.300230e-01 8.236518e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 522 - CB_Lyso_4 CD1_Lyso_67 1 2.032211e-03 3.231432e-06 ; 0.341642 3.195085e-01 6.713497e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 523 - CB_Lyso_4 CD2_Lyso_67 1 2.032211e-03 3.231432e-06 ; 0.341642 3.195085e-01 6.713497e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 524 - CB_Lyso_4 CE1_Lyso_67 1 1.807946e-03 2.527901e-06 ; 0.334397 3.232591e-01 7.221426e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 525 - CB_Lyso_4 CE2_Lyso_67 1 1.807946e-03 2.527901e-06 ; 0.334397 3.232591e-01 7.221426e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 526 - CB_Lyso_4 CZ_Lyso_67 1 4.195092e-03 1.313661e-05 ; 0.382493 3.349190e-01 9.059219e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 527 - CB_Lyso_4 C_Lyso_67 1 0.000000e+00 1.244717e-05 ; 0.390172 -1.244717e-05 2.277500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 528 - CB_Lyso_4 N_Lyso_68 1 0.000000e+00 5.601853e-06 ; 0.365057 -5.601853e-06 4.212250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 27 530 - CB_Lyso_4 CA_Lyso_68 1 0.000000e+00 3.477195e-05 ; 0.425046 -3.477195e-05 7.272675e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 27 531 - CB_Lyso_4 CB_Lyso_68 1 0.000000e+00 2.154971e-05 ; 0.408432 -2.154971e-05 9.822250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 27 532 - CB_Lyso_4 CG_Lyso_68 1 5.051700e-03 3.954509e-05 ; 0.445597 1.613327e-01 3.098497e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 27 533 - CB_Lyso_4 OD1_Lyso_68 1 2.000955e-03 5.639040e-06 ; 0.375833 1.775046e-01 4.243488e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 27 534 - CB_Lyso_4 ND2_Lyso_68 1 5.187827e-03 2.714344e-05 ; 0.416658 2.478826e-01 1.667501e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 27 535 - CB_Lyso_4 CG1_Lyso_71 1 0.000000e+00 1.196223e-05 ; 0.388882 -1.196223e-05 1.043325e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 558 - CB_Lyso_4 CG2_Lyso_71 1 6.633053e-03 8.475163e-05 ; 0.483510 1.297833e-01 1.677705e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 27 559 - CG_Lyso_4 O_Lyso_4 1 0.000000e+00 2.134220e-06 ; 0.336850 -2.134220e-06 8.648979e-01 7.029647e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 28 35 - CG_Lyso_4 N_Lyso_5 1 0.000000e+00 3.460322e-06 ; 0.350692 -3.460322e-06 9.749180e-01 8.340861e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 28 36 - CG_Lyso_4 CA_Lyso_5 1 0.000000e+00 1.594890e-05 ; 0.398316 -1.594890e-05 8.420018e-01 4.697233e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 37 - CG_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.382788e-05 ; 0.411867 -2.382788e-05 3.005058e-02 4.925442e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 38 - CG_Lyso_4 CG_Lyso_5 1 2.616771e-03 2.174430e-05 ; 0.450053 7.872739e-02 1.724631e-01 3.731141e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 39 - CG_Lyso_4 CD_Lyso_5 1 2.843671e-03 1.781810e-05 ; 0.429369 1.134586e-01 1.234198e-02 1.359015e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 40 - CG_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.802044e-07 ; 0.309754 -7.802044e-07 4.502125e-04 9.567675e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 28 41 - CG_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.802044e-07 ; 0.309754 -7.802044e-07 4.502125e-04 9.567675e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 28 42 - CG_Lyso_4 CB_Lyso_7 1 0.000000e+00 9.475550e-06 ; 0.381403 -9.475550e-06 1.014125e-04 2.692990e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 55 - CG_Lyso_4 CA_Lyso_8 1 0.000000e+00 1.774460e-05 ; 0.401873 -1.774460e-05 1.248325e-04 5.622750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 62 - CG_Lyso_4 CB_Lyso_8 1 8.018904e-03 7.724960e-05 ; 0.461279 2.081008e-01 7.693225e-02 2.500525e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 63 - CG_Lyso_4 CG_Lyso_8 1 5.306082e-03 2.912671e-05 ; 0.420004 2.416553e-01 1.477329e-01 4.998875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 64 - CG_Lyso_4 CD_Lyso_8 1 2.363678e-03 5.649609e-06 ; 0.365655 2.472284e-01 1.646425e-01 7.230550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 65 - CG_Lyso_4 NE_Lyso_8 1 8.957183e-04 1.637593e-06 ; 0.349681 1.224833e-01 1.455683e-02 2.440775e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 28 66 - CG_Lyso_4 CZ_Lyso_8 1 2.604424e-03 1.174871e-05 ; 0.406487 1.443355e-01 2.226428e-02 5.491325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 67 - CG_Lyso_4 NH1_Lyso_8 1 9.354465e-04 1.186974e-06 ; 0.329031 1.843048e-01 5.074391e-02 1.409047e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 28 68 - CG_Lyso_4 NH2_Lyso_8 1 9.354465e-04 1.186974e-06 ; 0.329031 1.843048e-01 5.074391e-02 1.409047e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 28 69 - CG_Lyso_4 CG_Lyso_13 1 0.000000e+00 1.714410e-05 ; 0.400722 -1.714410e-05 1.692125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 104 - CG_Lyso_4 CD1_Lyso_13 1 0.000000e+00 4.880434e-06 ; 0.360887 -4.880434e-06 1.083772e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 28 105 - CG_Lyso_4 CG1_Lyso_29 1 7.034519e-03 5.525926e-05 ; 0.445856 2.238741e-01 1.045476e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 240 - CG_Lyso_4 CG2_Lyso_29 1 0.000000e+00 6.596924e-06 ; 0.370065 -6.596924e-06 9.819750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 28 241 - CG_Lyso_4 CD_Lyso_29 1 4.637961e-03 1.717276e-05 ; 0.393326 3.131513e-01 5.932830e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 28 242 - CG_Lyso_4 CG_Lyso_60 1 0.000000e+00 1.503737e-05 ; 0.396367 -1.503737e-05 1.525000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 465 - CG_Lyso_4 CD_Lyso_60 1 0.000000e+00 9.591514e-06 ; 0.381789 -9.591514e-06 4.487250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 466 - CG_Lyso_4 CE_Lyso_60 1 2.838454e-03 2.301434e-05 ; 0.448215 8.751959e-02 7.375600e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 467 - CG_Lyso_4 NZ_Lyso_60 1 0.000000e+00 2.826493e-06 ; 0.344829 -2.826493e-06 7.505750e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 28 468 - CG_Lyso_4 CA_Lyso_63 1 0.000000e+00 3.037828e-05 ; 0.420288 -3.037828e-05 2.075000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 489 - CG_Lyso_4 C_Lyso_63 1 0.000000e+00 2.650348e-06 ; 0.342985 -2.650348e-06 1.178907e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 491 - CG_Lyso_4 O_Lyso_63 1 0.000000e+00 1.243020e-06 ; 0.322013 -1.243020e-06 4.830500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 28 492 - CG_Lyso_4 N_Lyso_64 1 2.679744e-03 1.226763e-05 ; 0.407485 1.463411e-01 2.314973e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 28 493 - CG_Lyso_4 CA_Lyso_64 1 5.270597e-03 2.104576e-05 ; 0.398307 3.299857e-01 8.230546e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 494 - CG_Lyso_4 CB_Lyso_64 1 3.944181e-03 1.180942e-05 ; 0.379646 3.293254e-01 8.125553e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 495 - CG_Lyso_4 CG_Lyso_64 1 2.154323e-03 3.506135e-06 ; 0.342967 3.309276e-01 8.382695e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 496 - CG_Lyso_4 CD_Lyso_64 1 2.884416e-03 6.409707e-06 ; 0.361241 3.245023e-01 7.398122e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 497 - CG_Lyso_4 OE1_Lyso_64 1 1.620417e-03 2.549743e-06 ; 0.341045 2.574525e-01 2.008558e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 28 498 - CG_Lyso_4 OE2_Lyso_64 1 1.620417e-03 2.549743e-06 ; 0.341045 2.574525e-01 2.008558e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 28 499 - CG_Lyso_4 C_Lyso_64 1 2.134443e-03 1.385215e-05 ; 0.431889 8.222270e-02 6.653727e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 500 - CG_Lyso_4 O_Lyso_64 1 0.000000e+00 9.884677e-07 ; 0.315922 -9.884677e-07 3.696975e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 28 501 - CG_Lyso_4 CB_Lyso_67 1 7.608763e-03 4.460328e-05 ; 0.424628 3.244900e-01 7.396350e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 521 - CG_Lyso_4 CG_Lyso_67 1 4.840525e-03 1.817267e-05 ; 0.394234 3.223341e-01 7.092692e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 522 - CG_Lyso_4 CD1_Lyso_67 1 2.764759e-03 6.230129e-06 ; 0.362082 3.067310e-01 5.236518e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 523 - CG_Lyso_4 CD2_Lyso_67 1 2.764759e-03 6.230129e-06 ; 0.362082 3.067310e-01 5.236518e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 524 - CG_Lyso_4 CE1_Lyso_67 1 3.006216e-03 7.519406e-06 ; 0.368435 3.004670e-01 4.635998e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 525 - CG_Lyso_4 CE2_Lyso_67 1 3.006216e-03 7.519406e-06 ; 0.368435 3.004670e-01 4.635998e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 526 - CG_Lyso_4 CZ_Lyso_67 1 4.803853e-03 2.033943e-05 ; 0.402215 2.836485e-01 3.342801e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 28 527 - CG_Lyso_4 CB_Lyso_68 1 0.000000e+00 1.001627e-05 ; 0.383171 -1.001627e-05 2.880250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 28 532 - CG_Lyso_4 OD1_Lyso_68 1 1.308503e-03 3.469925e-06 ; 0.372041 1.233586e-01 1.480670e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 28 534 - CG_Lyso_4 ND2_Lyso_68 1 2.710983e-03 1.385430e-05 ; 0.415027 1.326200e-01 1.772847e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 28 535 - CG_Lyso_4 CB_Lyso_71 1 9.044655e-03 1.044353e-04 ; 0.475418 1.958288e-01 6.059983e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 28 557 - CG_Lyso_4 CG1_Lyso_71 1 4.264100e-03 2.926365e-05 ; 0.435930 1.553339e-01 2.757341e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 28 558 - CG_Lyso_4 CG2_Lyso_71 1 5.225521e-03 3.324376e-05 ; 0.430457 2.053473e-01 7.292143e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 28 559 - CD1_Lyso_4 C_Lyso_4 1 0.000000e+00 2.915282e-06 ; 0.345719 -2.915282e-06 9.857639e-01 8.947808e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 34 - CD1_Lyso_4 O_Lyso_4 1 0.000000e+00 4.085967e-06 ; 0.355583 -4.085967e-06 7.949703e-01 2.770053e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 29 35 - CD1_Lyso_4 N_Lyso_5 1 0.000000e+00 6.059182e-06 ; 0.367452 -6.059182e-06 5.849880e-01 3.776204e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 36 - CD1_Lyso_4 CA_Lyso_5 1 0.000000e+00 1.713013e-05 ; 0.400695 -1.713013e-05 4.962557e-01 2.936408e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 37 - CD1_Lyso_4 CB_Lyso_5 1 0.000000e+00 1.873819e-05 ; 0.403702 -1.873819e-05 1.235410e-01 5.197244e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 38 - CD1_Lyso_4 CG_Lyso_5 1 1.113708e-03 3.746294e-06 ; 0.387084 8.277142e-02 1.784195e-01 3.568090e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 39 - CD1_Lyso_4 CD_Lyso_5 1 1.282767e-03 2.970490e-06 ; 0.363731 1.384865e-01 8.215040e-02 5.560172e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 40 - CD1_Lyso_4 OE1_Lyso_5 1 6.063559e-04 6.899387e-07 ; 0.323108 1.332247e-01 2.872893e-02 2.153942e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 29 41 - CD1_Lyso_4 OE2_Lyso_5 1 6.063559e-04 6.899387e-07 ; 0.323108 1.332247e-01 2.872893e-02 2.153942e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 29 42 - CD1_Lyso_4 C_Lyso_5 1 0.000000e+00 4.275252e-06 ; 0.356928 -4.275252e-06 1.051250e-05 1.054278e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 43 - CD1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.775575e-05 ; 0.401894 -1.775575e-05 2.677975e-04 2.901505e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 54 - CD1_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.145779e-04 ; 0.469453 -1.145779e-04 7.300575e-03 3.536527e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 55 - CD1_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.190880e-05 ; 0.388737 -1.190880e-05 9.530750e-05 7.763965e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 56 - CD1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.521446e-06 ; 0.364618 -5.521446e-06 1.658125e-04 5.973795e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 57 - CD1_Lyso_4 N_Lyso_8 1 0.000000e+00 2.343174e-06 ; 0.339482 -2.343174e-06 3.458750e-05 3.509875e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 61 - CD1_Lyso_4 CA_Lyso_8 1 6.219856e-03 8.918621e-05 ; 0.492893 1.084434e-01 1.107896e-02 6.260925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 62 - CD1_Lyso_4 CB_Lyso_8 1 7.208274e-03 5.415898e-05 ; 0.442561 2.398458e-01 1.426249e-01 4.555775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 63 - CD1_Lyso_4 CG_Lyso_8 1 3.812629e-03 1.477186e-05 ; 0.396310 2.460107e-01 1.607896e-01 8.378950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 64 - CD1_Lyso_4 CD_Lyso_8 1 2.081019e-03 4.108920e-06 ; 0.354195 2.634902e-01 2.541736e-01 1.513387e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 65 - CD1_Lyso_4 NE_Lyso_8 1 9.931983e-04 1.320168e-06 ; 0.331588 1.868025e-01 5.084451e-02 5.060425e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 66 - CD1_Lyso_4 CZ_Lyso_8 1 2.185440e-03 6.022006e-06 ; 0.374427 1.982789e-01 6.355684e-02 1.303985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 67 - CD1_Lyso_4 NH1_Lyso_8 1 4.223637e-04 2.715763e-07 ; 0.293788 1.642182e-01 5.594003e-02 2.295600e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 68 - CD1_Lyso_4 NH2_Lyso_8 1 4.223637e-04 2.715763e-07 ; 0.293788 1.642182e-01 5.594003e-02 2.295600e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 69 - CD1_Lyso_4 CB_Lyso_13 1 0.000000e+00 1.046172e-05 ; 0.384562 -1.046172e-05 1.809250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 103 - CD1_Lyso_4 CG_Lyso_13 1 6.665436e-03 9.262475e-05 ; 0.490324 1.199140e-01 1.384743e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 104 - CD1_Lyso_4 CD1_Lyso_13 1 6.065341e-03 4.166299e-05 ; 0.435996 2.207496e-01 9.838480e-02 1.127500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 105 - CD1_Lyso_4 CD2_Lyso_13 1 5.004484e-03 3.328189e-05 ; 0.433652 1.881268e-01 5.217083e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 106 - CD1_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.460947e-05 ; 0.395415 -1.460947e-05 6.109875e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 238 - CD1_Lyso_4 CB_Lyso_29 1 1.052327e-02 1.049316e-04 ; 0.463937 2.638365e-01 2.274037e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 239 - CD1_Lyso_4 CG1_Lyso_29 1 3.285352e-03 9.222670e-06 ; 0.375589 2.925818e-01 3.976966e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 240 - CD1_Lyso_4 CD_Lyso_29 1 1.415220e-03 1.662760e-06 ; 0.324839 3.011328e-01 4.696408e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 242 - CD1_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.061975e-05 ; 0.406934 -2.061975e-05 2.909500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 463 - CD1_Lyso_4 CB_Lyso_60 1 0.000000e+00 1.010965e-05 ; 0.383467 -1.010965e-05 2.612750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 464 - CD1_Lyso_4 CG_Lyso_60 1 7.118379e-03 6.197635e-05 ; 0.453566 2.043978e-01 7.158738e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 465 - CD1_Lyso_4 CD_Lyso_60 1 5.221238e-03 4.279051e-05 ; 0.449017 1.592721e-01 2.976793e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 466 - CD1_Lyso_4 CE_Lyso_60 1 3.095443e-03 1.229488e-05 ; 0.397955 1.948324e-01 5.943695e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 467 - CD1_Lyso_4 NZ_Lyso_60 1 2.244025e-03 8.157676e-06 ; 0.392124 1.543224e-01 2.703639e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 29 468 - CD1_Lyso_4 C_Lyso_60 1 0.000000e+00 6.570065e-06 ; 0.369940 -6.570065e-06 5.500000e-08 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 469 - CD1_Lyso_4 CA_Lyso_63 1 8.524296e-03 1.166927e-04 ; 0.489100 1.556731e-01 2.775587e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 489 - CD1_Lyso_4 CB_Lyso_63 1 2.918578e-03 2.511593e-05 ; 0.452685 8.478780e-02 6.994027e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 490 - CD1_Lyso_4 C_Lyso_63 1 4.503844e-03 2.088413e-05 ; 0.408356 2.428233e-01 1.511265e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 491 - CD1_Lyso_4 O_Lyso_63 1 2.220174e-03 6.097483e-06 ; 0.374220 2.020987e-01 6.845743e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 29 492 - CD1_Lyso_4 N_Lyso_64 1 3.135918e-03 9.432413e-06 ; 0.379935 2.606433e-01 2.137129e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 493 - CD1_Lyso_4 CA_Lyso_64 1 2.786368e-03 5.883956e-06 ; 0.358183 3.298736e-01 8.212628e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 494 - CD1_Lyso_4 CB_Lyso_64 1 2.751190e-03 5.748642e-06 ; 0.357553 3.291667e-01 8.100511e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 495 - CD1_Lyso_4 CG_Lyso_64 1 1.819429e-03 2.505448e-06 ; 0.333548 3.303124e-01 8.283014e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 496 - CD1_Lyso_4 CD_Lyso_64 1 1.286944e-03 1.334930e-06 ; 0.318163 3.101707e-01 5.598753e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 497 - CD1_Lyso_4 OE1_Lyso_64 1 9.481060e-04 8.234983e-07 ; 0.308888 2.728922e-01 2.711897e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 29 498 - CD1_Lyso_4 OE2_Lyso_64 1 9.481060e-04 8.234983e-07 ; 0.308888 2.728922e-01 2.711897e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 29 499 - CD1_Lyso_4 C_Lyso_64 1 4.539765e-03 2.506227e-05 ; 0.420402 2.055826e-01 7.325582e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 500 - CD1_Lyso_4 O_Lyso_64 1 1.512622e-03 5.068382e-06 ; 0.386833 1.128578e-01 1.207199e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 29 501 - CD1_Lyso_4 CA_Lyso_67 1 1.260766e-02 1.393191e-04 ; 0.471950 2.852321e-01 3.447335e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 520 - CD1_Lyso_4 CB_Lyso_67 1 1.742546e-03 2.533731e-06 ; 0.336586 2.996043e-01 4.558870e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 521 - CD1_Lyso_4 CG_Lyso_67 1 1.154605e-03 1.108913e-06 ; 0.314107 3.005447e-01 4.643003e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 522 - CD1_Lyso_4 CD1_Lyso_67 1 1.218948e-03 1.237596e-06 ; 0.317029 3.001451e-01 4.607067e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 523 - CD1_Lyso_4 CD2_Lyso_67 1 1.218948e-03 1.237596e-06 ; 0.317029 3.001451e-01 4.607067e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 524 - CD1_Lyso_4 CE1_Lyso_67 1 1.856045e-03 2.953666e-06 ; 0.341687 2.915786e-01 3.900143e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 525 - CD1_Lyso_4 CE2_Lyso_67 1 1.856045e-03 2.953666e-06 ; 0.341687 2.915786e-01 3.900143e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 526 - CD1_Lyso_4 CZ_Lyso_67 1 2.273503e-03 4.560374e-06 ; 0.355127 2.833549e-01 3.323767e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 527 - CD1_Lyso_4 C_Lyso_67 1 2.433858e-03 1.325579e-05 ; 0.419455 1.117184e-01 1.180747e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 528 - CD1_Lyso_4 N_Lyso_68 1 1.415543e-03 6.499122e-06 ; 0.407682 7.707817e-02 6.020317e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 29 530 - CD1_Lyso_4 CA_Lyso_68 1 5.573357e-03 3.876337e-05 ; 0.436902 2.003329e-01 6.614669e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 531 - CD1_Lyso_4 CB_Lyso_68 1 4.079998e-03 3.179245e-05 ; 0.445257 1.308989e-01 1.714495e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 29 532 - CD1_Lyso_4 CG_Lyso_68 1 2.206792e-03 7.598360e-06 ; 0.388591 1.602296e-01 3.032741e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 533 - CD1_Lyso_4 OD1_Lyso_68 1 5.864460e-04 4.799241e-07 ; 0.305838 1.791528e-01 4.381690e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 29 534 - CD1_Lyso_4 ND2_Lyso_68 1 1.379454e-03 3.268180e-06 ; 0.365118 1.455621e-01 2.280171e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 29 535 - CD1_Lyso_4 C_Lyso_68 1 0.000000e+00 4.792617e-06 ; 0.360342 -4.792617e-06 5.062500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 29 536 - CD1_Lyso_4 O_Lyso_68 1 0.000000e+00 1.524048e-06 ; 0.327529 -1.524048e-06 5.107500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 29 537 - CD1_Lyso_4 CB_Lyso_71 1 3.971822e-03 1.817716e-05 ; 0.407464 2.169670e-01 9.140784e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 29 557 - CD1_Lyso_4 CG1_Lyso_71 1 3.389606e-03 1.362613e-05 ; 0.398753 2.107978e-01 8.107458e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 558 - CD1_Lyso_4 CG2_Lyso_71 1 1.783482e-03 3.727720e-06 ; 0.357571 2.133213e-01 8.515218e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 29 559 - CD2_Lyso_4 C_Lyso_4 1 0.000000e+00 2.915282e-06 ; 0.345719 -2.915282e-06 9.857639e-01 8.947808e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 34 - CD2_Lyso_4 O_Lyso_4 1 0.000000e+00 4.085967e-06 ; 0.355583 -4.085967e-06 7.949703e-01 2.770053e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 30 35 - CD2_Lyso_4 N_Lyso_5 1 0.000000e+00 6.059182e-06 ; 0.367452 -6.059182e-06 5.849880e-01 3.776204e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 36 - CD2_Lyso_4 CA_Lyso_5 1 0.000000e+00 1.713013e-05 ; 0.400695 -1.713013e-05 4.962557e-01 2.936408e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 37 - CD2_Lyso_4 CB_Lyso_5 1 0.000000e+00 1.873819e-05 ; 0.403702 -1.873819e-05 1.235410e-01 5.197244e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 38 - CD2_Lyso_4 CG_Lyso_5 1 1.113708e-03 3.746294e-06 ; 0.387084 8.277142e-02 1.784195e-01 3.568090e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 39 - CD2_Lyso_4 CD_Lyso_5 1 1.282767e-03 2.970490e-06 ; 0.363731 1.384865e-01 8.215040e-02 5.560172e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 40 - CD2_Lyso_4 OE1_Lyso_5 1 6.063559e-04 6.899387e-07 ; 0.323108 1.332247e-01 2.872893e-02 2.153942e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 30 41 - CD2_Lyso_4 OE2_Lyso_5 1 6.063559e-04 6.899387e-07 ; 0.323108 1.332247e-01 2.872893e-02 2.153942e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 30 42 - CD2_Lyso_4 C_Lyso_5 1 0.000000e+00 4.275252e-06 ; 0.356928 -4.275252e-06 1.051250e-05 1.054278e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 43 - CD2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.775575e-05 ; 0.401894 -1.775575e-05 2.677975e-04 2.901505e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 54 - CD2_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.145779e-04 ; 0.469453 -1.145779e-04 7.300575e-03 3.536527e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 55 - CD2_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.190880e-05 ; 0.388737 -1.190880e-05 9.530750e-05 7.763965e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 56 - CD2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.521446e-06 ; 0.364618 -5.521446e-06 1.658125e-04 5.973795e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 57 - CD2_Lyso_4 N_Lyso_8 1 0.000000e+00 2.343174e-06 ; 0.339482 -2.343174e-06 3.458750e-05 3.509875e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 61 - CD2_Lyso_4 CA_Lyso_8 1 6.219856e-03 8.918621e-05 ; 0.492893 1.084434e-01 1.107896e-02 6.260925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 62 - CD2_Lyso_4 CB_Lyso_8 1 7.208274e-03 5.415898e-05 ; 0.442561 2.398458e-01 1.426249e-01 4.555775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 63 - CD2_Lyso_4 CG_Lyso_8 1 3.812629e-03 1.477186e-05 ; 0.396310 2.460107e-01 1.607896e-01 8.378950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 64 - CD2_Lyso_4 CD_Lyso_8 1 2.081019e-03 4.108920e-06 ; 0.354195 2.634902e-01 2.541736e-01 1.513387e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 65 - CD2_Lyso_4 NE_Lyso_8 1 9.931983e-04 1.320168e-06 ; 0.331588 1.868025e-01 5.084451e-02 5.060425e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 66 - CD2_Lyso_4 CZ_Lyso_8 1 2.185440e-03 6.022006e-06 ; 0.374427 1.982789e-01 6.355684e-02 1.303985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 67 - CD2_Lyso_4 NH1_Lyso_8 1 4.223637e-04 2.715763e-07 ; 0.293788 1.642182e-01 5.594003e-02 2.295600e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 68 - CD2_Lyso_4 NH2_Lyso_8 1 4.223637e-04 2.715763e-07 ; 0.293788 1.642182e-01 5.594003e-02 2.295600e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 69 - CD2_Lyso_4 CB_Lyso_13 1 0.000000e+00 1.046172e-05 ; 0.384562 -1.046172e-05 1.809250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 103 - CD2_Lyso_4 CG_Lyso_13 1 6.665436e-03 9.262475e-05 ; 0.490324 1.199140e-01 1.384743e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 104 - CD2_Lyso_4 CD1_Lyso_13 1 6.065341e-03 4.166299e-05 ; 0.435996 2.207496e-01 9.838480e-02 1.127500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 105 - CD2_Lyso_4 CD2_Lyso_13 1 5.004484e-03 3.328189e-05 ; 0.433652 1.881268e-01 5.217083e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 106 - CD2_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.460947e-05 ; 0.395415 -1.460947e-05 6.109875e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 238 - CD2_Lyso_4 CB_Lyso_29 1 1.052327e-02 1.049316e-04 ; 0.463937 2.638365e-01 2.274037e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 239 - CD2_Lyso_4 CG1_Lyso_29 1 3.285352e-03 9.222670e-06 ; 0.375589 2.925818e-01 3.976966e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 240 - CD2_Lyso_4 CD_Lyso_29 1 1.415220e-03 1.662760e-06 ; 0.324839 3.011328e-01 4.696408e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 242 - CD2_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.061975e-05 ; 0.406934 -2.061975e-05 2.909500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 463 - CD2_Lyso_4 CB_Lyso_60 1 0.000000e+00 1.010965e-05 ; 0.383467 -1.010965e-05 2.612750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 464 - CD2_Lyso_4 CG_Lyso_60 1 7.118379e-03 6.197635e-05 ; 0.453566 2.043978e-01 7.158738e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 465 - CD2_Lyso_4 CD_Lyso_60 1 5.221238e-03 4.279051e-05 ; 0.449017 1.592721e-01 2.976793e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 466 - CD2_Lyso_4 CE_Lyso_60 1 3.095443e-03 1.229488e-05 ; 0.397955 1.948324e-01 5.943695e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 467 - CD2_Lyso_4 NZ_Lyso_60 1 2.244025e-03 8.157676e-06 ; 0.392124 1.543224e-01 2.703639e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 30 468 - CD2_Lyso_4 C_Lyso_60 1 0.000000e+00 6.570065e-06 ; 0.369940 -6.570065e-06 5.500000e-08 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 469 - CD2_Lyso_4 CA_Lyso_63 1 8.524296e-03 1.166927e-04 ; 0.489100 1.556731e-01 2.775587e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 489 - CD2_Lyso_4 CB_Lyso_63 1 2.918578e-03 2.511593e-05 ; 0.452685 8.478780e-02 6.994027e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 490 - CD2_Lyso_4 C_Lyso_63 1 4.503844e-03 2.088413e-05 ; 0.408356 2.428233e-01 1.511265e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 491 - CD2_Lyso_4 O_Lyso_63 1 2.220174e-03 6.097483e-06 ; 0.374220 2.020987e-01 6.845743e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 30 492 - CD2_Lyso_4 N_Lyso_64 1 3.135918e-03 9.432413e-06 ; 0.379935 2.606433e-01 2.137129e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 493 - CD2_Lyso_4 CA_Lyso_64 1 2.786368e-03 5.883956e-06 ; 0.358183 3.298736e-01 8.212628e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 494 - CD2_Lyso_4 CB_Lyso_64 1 2.751190e-03 5.748642e-06 ; 0.357553 3.291667e-01 8.100511e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 495 - CD2_Lyso_4 CG_Lyso_64 1 1.819429e-03 2.505448e-06 ; 0.333548 3.303124e-01 8.283014e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 496 - CD2_Lyso_4 CD_Lyso_64 1 1.286944e-03 1.334930e-06 ; 0.318163 3.101707e-01 5.598753e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 497 - CD2_Lyso_4 OE1_Lyso_64 1 9.481060e-04 8.234983e-07 ; 0.308888 2.728922e-01 2.711897e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 30 498 - CD2_Lyso_4 OE2_Lyso_64 1 9.481060e-04 8.234983e-07 ; 0.308888 2.728922e-01 2.711897e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 30 499 - CD2_Lyso_4 C_Lyso_64 1 4.539765e-03 2.506227e-05 ; 0.420402 2.055826e-01 7.325582e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 500 - CD2_Lyso_4 O_Lyso_64 1 1.512622e-03 5.068382e-06 ; 0.386833 1.128578e-01 1.207199e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 30 501 - CD2_Lyso_4 CA_Lyso_67 1 1.260766e-02 1.393191e-04 ; 0.471950 2.852321e-01 3.447335e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 520 - CD2_Lyso_4 CB_Lyso_67 1 1.742546e-03 2.533731e-06 ; 0.336586 2.996043e-01 4.558870e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 521 - CD2_Lyso_4 CG_Lyso_67 1 1.154605e-03 1.108913e-06 ; 0.314107 3.005447e-01 4.643003e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 522 - CD2_Lyso_4 CD1_Lyso_67 1 1.218948e-03 1.237596e-06 ; 0.317029 3.001451e-01 4.607067e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 523 - CD2_Lyso_4 CD2_Lyso_67 1 1.218948e-03 1.237596e-06 ; 0.317029 3.001451e-01 4.607067e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 524 - CD2_Lyso_4 CE1_Lyso_67 1 1.856045e-03 2.953666e-06 ; 0.341687 2.915786e-01 3.900143e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 525 - CD2_Lyso_4 CE2_Lyso_67 1 1.856045e-03 2.953666e-06 ; 0.341687 2.915786e-01 3.900143e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 526 - CD2_Lyso_4 CZ_Lyso_67 1 2.273503e-03 4.560374e-06 ; 0.355127 2.833549e-01 3.323767e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 527 - CD2_Lyso_4 C_Lyso_67 1 2.433858e-03 1.325579e-05 ; 0.419455 1.117184e-01 1.180747e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 528 - CD2_Lyso_4 N_Lyso_68 1 1.415543e-03 6.499122e-06 ; 0.407682 7.707817e-02 6.020317e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 30 530 - CD2_Lyso_4 CA_Lyso_68 1 5.573357e-03 3.876337e-05 ; 0.436902 2.003329e-01 6.614669e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 531 - CD2_Lyso_4 CB_Lyso_68 1 4.079998e-03 3.179245e-05 ; 0.445257 1.308989e-01 1.714495e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 30 532 - CD2_Lyso_4 CG_Lyso_68 1 2.206792e-03 7.598360e-06 ; 0.388591 1.602296e-01 3.032741e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 533 - CD2_Lyso_4 OD1_Lyso_68 1 5.864460e-04 4.799241e-07 ; 0.305838 1.791528e-01 4.381690e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 30 534 - CD2_Lyso_4 ND2_Lyso_68 1 1.379454e-03 3.268180e-06 ; 0.365118 1.455621e-01 2.280171e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 30 535 - CD2_Lyso_4 C_Lyso_68 1 0.000000e+00 4.792617e-06 ; 0.360342 -4.792617e-06 5.062500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 30 536 - CD2_Lyso_4 O_Lyso_68 1 0.000000e+00 1.524048e-06 ; 0.327529 -1.524048e-06 5.107500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 30 537 - CD2_Lyso_4 CB_Lyso_71 1 3.971822e-03 1.817716e-05 ; 0.407464 2.169670e-01 9.140784e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 30 557 - CD2_Lyso_4 CG1_Lyso_71 1 3.389606e-03 1.362613e-05 ; 0.398753 2.107978e-01 8.107458e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 558 - CD2_Lyso_4 CG2_Lyso_71 1 1.783482e-03 3.727720e-06 ; 0.357571 2.133213e-01 8.515218e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 30 559 - CE1_Lyso_4 C_Lyso_4 1 0.000000e+00 3.171932e-06 ; 0.348158 -3.171932e-06 6.095452e-01 2.297434e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 34 - CE1_Lyso_4 O_Lyso_4 1 0.000000e+00 3.064914e-06 ; 0.347164 -3.064914e-06 2.067759e-01 6.998983e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 35 - CE1_Lyso_4 N_Lyso_5 1 0.000000e+00 7.804420e-06 ; 0.375285 -7.804420e-06 3.554930e-02 9.860798e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 36 - CE1_Lyso_4 CA_Lyso_5 1 0.000000e+00 2.113482e-05 ; 0.407771 -2.113482e-05 1.171924e-01 1.246316e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 37 - CE1_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.444036e-06 ; 0.340677 -2.444036e-06 4.396870e-03 1.918453e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 38 - CE1_Lyso_4 CG_Lyso_5 1 0.000000e+00 1.800965e-05 ; 0.402370 -1.800965e-05 6.695204e-02 1.878728e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 39 - CE1_Lyso_4 CD_Lyso_5 1 1.246203e-03 3.211347e-06 ; 0.370268 1.209011e-01 4.910897e-02 4.678947e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 40 - CE1_Lyso_4 OE1_Lyso_5 1 5.094956e-04 5.597356e-07 ; 0.321223 1.159412e-01 2.153633e-02 2.259672e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 31 41 - CE1_Lyso_4 OE2_Lyso_5 1 5.094956e-04 5.597356e-07 ; 0.321223 1.159412e-01 2.153633e-02 2.259672e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 31 42 - CE1_Lyso_4 CB_Lyso_7 1 0.000000e+00 9.458716e-06 ; 0.381346 -9.458716e-06 1.381950e-04 3.605825e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 55 - CE1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 8.099412e-06 ; 0.376448 -8.099412e-06 7.747500e-06 8.277770e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 57 - CE1_Lyso_4 CA_Lyso_8 1 6.021167e-03 8.193565e-05 ; 0.488613 1.106187e-01 1.155765e-02 7.496875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 62 - CE1_Lyso_4 CB_Lyso_8 1 6.236783e-03 3.999013e-05 ; 0.431021 2.431692e-01 1.521464e-01 6.342925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 63 - CE1_Lyso_4 CG_Lyso_8 1 3.400701e-03 1.099915e-05 ; 0.384561 2.628560e-01 2.231089e-01 1.043510e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 64 - CE1_Lyso_4 CD_Lyso_8 1 1.463818e-03 2.101316e-06 ; 0.335867 2.549311e-01 3.508969e-01 2.467632e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 65 - CE1_Lyso_4 NE_Lyso_8 1 1.089224e-03 1.304003e-06 ; 0.325857 2.274551e-01 1.120872e-01 1.192357e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 66 - CE1_Lyso_4 CZ_Lyso_8 1 1.619658e-03 3.474012e-06 ; 0.359116 1.887797e-01 1.037552e-01 2.640955e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 67 - CE1_Lyso_4 NH1_Lyso_8 1 4.134288e-04 2.755080e-07 ; 0.295544 1.550984e-01 6.970952e-02 3.415725e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 68 - CE1_Lyso_4 NH2_Lyso_8 1 4.134288e-04 2.755080e-07 ; 0.295544 1.550984e-01 6.970952e-02 3.415725e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 69 - CE1_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.928707e-05 ; 0.404674 -1.928707e-05 5.714750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 102 - CE1_Lyso_4 CB_Lyso_13 1 6.118693e-03 5.868495e-05 ; 0.460940 1.594889e-01 2.989372e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 103 - CE1_Lyso_4 CG_Lyso_13 1 1.019805e-02 8.440202e-05 ; 0.449752 3.080501e-01 5.372571e-01 1.250825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 104 - CE1_Lyso_4 CD1_Lyso_13 1 2.536474e-03 5.179911e-06 ; 0.356190 3.105120e-01 5.636032e-01 1.249500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 105 - CE1_Lyso_4 CD2_Lyso_13 1 3.483412e-03 9.605714e-06 ; 0.374473 3.158059e-01 6.247121e-01 1.226675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 106 - CE1_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.830803e-06 ; 0.375391 -7.830803e-06 2.819325e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 234 - CE1_Lyso_4 C_Lyso_28 1 0.000000e+00 4.315581e-06 ; 0.357207 -4.315581e-06 1.704000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 235 - CE1_Lyso_4 N_Lyso_29 1 0.000000e+00 1.598803e-06 ; 0.328839 -1.598803e-06 9.038575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 237 - CE1_Lyso_4 CA_Lyso_29 1 7.210361e-03 9.599185e-05 ; 0.486832 1.354003e-01 1.871333e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 238 - CE1_Lyso_4 CB_Lyso_29 1 8.968235e-03 7.213757e-05 ; 0.447620 2.787356e-01 3.038233e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 239 - CE1_Lyso_4 CG1_Lyso_29 1 2.303952e-03 4.484195e-06 ; 0.353347 2.959390e-01 4.245260e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 240 - CE1_Lyso_4 CG2_Lyso_29 1 0.000000e+00 4.804429e-06 ; 0.360416 -4.804429e-06 1.205352e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 241 - CE1_Lyso_4 CD_Lyso_29 1 1.373338e-03 1.556734e-06 ; 0.322904 3.028868e-01 4.859346e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 242 - CE1_Lyso_4 CA_Lyso_60 1 1.122373e-02 1.275697e-04 ; 0.474171 2.468693e-01 1.634969e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 463 - CE1_Lyso_4 CB_Lyso_60 1 7.180077e-03 6.117157e-05 ; 0.451929 2.106923e-01 8.090839e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 464 - CE1_Lyso_4 CG_Lyso_60 1 2.659517e-03 6.312517e-06 ; 0.365230 2.801192e-01 3.121084e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 465 - CE1_Lyso_4 CD_Lyso_60 1 3.655670e-03 1.265077e-05 ; 0.388918 2.640930e-01 2.285409e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 466 - CE1_Lyso_4 CE_Lyso_60 1 1.580389e-03 2.600617e-06 ; 0.343599 2.400996e-01 1.433307e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 467 - CE1_Lyso_4 NZ_Lyso_60 1 2.085740e-03 5.096722e-06 ; 0.367005 2.133878e-01 8.526227e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 31 468 - CE1_Lyso_4 C_Lyso_60 1 4.500317e-03 2.428840e-05 ; 0.418819 2.084622e-01 7.747473e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 469 - CE1_Lyso_4 O_Lyso_60 1 1.757129e-03 2.832936e-06 ; 0.342430 2.724650e-01 2.689462e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 470 - CE1_Lyso_4 CA_Lyso_63 1 8.191981e-03 5.681607e-05 ; 0.436697 2.952886e-01 4.191902e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 489 - CE1_Lyso_4 CB_Lyso_63 1 4.290262e-03 1.568627e-05 ; 0.392500 2.933513e-01 4.036923e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 490 - CE1_Lyso_4 C_Lyso_63 1 2.054041e-03 3.487010e-06 ; 0.345388 3.024859e-01 4.821618e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 491 - CE1_Lyso_4 O_Lyso_63 1 1.503743e-03 2.005015e-06 ; 0.331760 2.819483e-01 3.234093e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 492 - CE1_Lyso_4 N_Lyso_64 1 1.494206e-03 1.757181e-06 ; 0.324888 3.176469e-01 6.474816e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 493 - CE1_Lyso_4 CA_Lyso_64 1 1.633556e-03 2.016762e-06 ; 0.327532 3.307906e-01 8.360392e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 494 - CE1_Lyso_4 CB_Lyso_64 1 1.760379e-03 2.342930e-06 ; 0.331659 3.306685e-01 8.340563e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 495 - CE1_Lyso_4 CG_Lyso_64 1 2.054366e-03 3.198869e-06 ; 0.340450 3.298369e-01 8.206767e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 496 - CE1_Lyso_4 CD_Lyso_64 1 1.607841e-03 2.141570e-06 ; 0.331702 3.017824e-01 4.756110e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 497 - CE1_Lyso_4 OE1_Lyso_64 1 1.003535e-03 9.928846e-07 ; 0.315666 2.535751e-01 1.862687e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 31 498 - CE1_Lyso_4 OE2_Lyso_64 1 1.003535e-03 9.928846e-07 ; 0.315666 2.535751e-01 1.862687e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 31 499 - CE1_Lyso_4 C_Lyso_64 1 5.184443e-03 2.857946e-05 ; 0.420299 2.351203e-01 1.301035e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 500 - CE1_Lyso_4 N_Lyso_67 1 0.000000e+00 3.992967e-06 ; 0.354902 -3.992967e-06 2.500000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 519 - CE1_Lyso_4 CA_Lyso_67 1 1.226381e-02 1.388406e-04 ; 0.473858 2.708159e-01 2.604587e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 520 - CE1_Lyso_4 CB_Lyso_67 1 2.121087e-03 3.764799e-06 ; 0.347961 2.987550e-01 4.484198e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 521 - CE1_Lyso_4 CG_Lyso_67 1 2.294567e-03 4.479864e-06 ; 0.353531 2.938167e-01 4.073628e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 522 - CE1_Lyso_4 CD1_Lyso_67 1 2.533134e-03 5.774484e-06 ; 0.362779 2.778070e-01 2.983860e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 523 - CE1_Lyso_4 CD2_Lyso_67 1 2.533134e-03 5.774484e-06 ; 0.362779 2.778070e-01 2.983860e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 524 - CE1_Lyso_4 CE1_Lyso_67 1 2.115741e-03 5.189791e-06 ; 0.367238 2.156329e-01 8.906702e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 525 - CE1_Lyso_4 CE2_Lyso_67 1 2.115741e-03 5.189791e-06 ; 0.367238 2.156329e-01 8.906702e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 526 - CE1_Lyso_4 CZ_Lyso_67 1 3.220219e-03 1.401265e-05 ; 0.404054 1.850080e-01 4.910088e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 527 - CE1_Lyso_4 C_Lyso_67 1 1.741113e-03 4.789307e-06 ; 0.374318 1.582417e-01 2.917746e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 528 - CE1_Lyso_4 O_Lyso_67 1 9.855211e-04 1.727213e-06 ; 0.347227 1.405808e-01 2.069665e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 529 - CE1_Lyso_4 N_Lyso_68 1 1.393884e-03 2.993979e-06 ; 0.359201 1.622350e-01 3.153340e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 530 - CE1_Lyso_4 CA_Lyso_68 1 1.625589e-03 3.085830e-06 ; 0.351879 2.140866e-01 8.642880e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 531 - CE1_Lyso_4 CB_Lyso_68 1 2.983560e-03 1.107459e-05 ; 0.393489 2.009472e-01 6.694161e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 31 532 - CE1_Lyso_4 CG_Lyso_68 1 1.391024e-03 2.394643e-06 ; 0.346193 2.020078e-01 6.833656e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 533 - CE1_Lyso_4 OD1_Lyso_68 1 4.393724e-04 2.324442e-07 ; 0.284390 2.076284e-01 7.622870e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 534 - CE1_Lyso_4 ND2_Lyso_68 1 5.770309e-04 4.920179e-07 ; 0.307938 1.691832e-01 3.609511e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 31 535 - CE1_Lyso_4 C_Lyso_68 1 2.745924e-03 1.350228e-05 ; 0.412369 1.396079e-01 2.030879e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 536 - CE1_Lyso_4 O_Lyso_68 1 9.504276e-04 2.482014e-06 ; 0.371091 9.098583e-02 7.889870e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 31 537 - CE1_Lyso_4 N_Lyso_71 1 0.000000e+00 2.114895e-06 ; 0.336595 -2.114895e-06 9.408750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 31 555 - CE1_Lyso_4 CA_Lyso_71 1 7.613160e-03 7.544878e-05 ; 0.463462 1.920515e-01 5.630821e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 556 - CE1_Lyso_4 CB_Lyso_71 1 1.492249e-03 2.411747e-06 ; 0.342569 2.308293e-01 1.196881e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 31 557 - CE1_Lyso_4 CG1_Lyso_71 1 1.438469e-03 2.222954e-06 ; 0.340020 2.327077e-01 1.241407e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 558 - CE1_Lyso_4 CG2_Lyso_71 1 1.043648e-03 1.241243e-06 ; 0.325500 2.193768e-01 9.579316e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 31 559 - CE1_Lyso_4 C_Lyso_71 1 0.000000e+00 4.942774e-06 ; 0.361269 -4.942774e-06 3.455000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 31 560 - CE1_Lyso_4 OD1_Lyso_72 1 0.000000e+00 1.134635e-06 ; 0.319574 -1.134635e-06 1.118750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 31 566 - CE1_Lyso_4 OD2_Lyso_72 1 0.000000e+00 1.134635e-06 ; 0.319574 -1.134635e-06 1.118750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 31 567 - CE2_Lyso_4 C_Lyso_4 1 0.000000e+00 3.171932e-06 ; 0.348158 -3.171932e-06 6.095452e-01 2.297434e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 34 - CE2_Lyso_4 O_Lyso_4 1 0.000000e+00 3.064914e-06 ; 0.347164 -3.064914e-06 2.067759e-01 6.998983e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 35 - CE2_Lyso_4 N_Lyso_5 1 0.000000e+00 7.804420e-06 ; 0.375285 -7.804420e-06 3.554930e-02 9.860798e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 36 - CE2_Lyso_4 CA_Lyso_5 1 0.000000e+00 2.113482e-05 ; 0.407771 -2.113482e-05 1.171924e-01 1.246316e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 37 - CE2_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.444036e-06 ; 0.340677 -2.444036e-06 4.396870e-03 1.918453e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 38 - CE2_Lyso_4 CG_Lyso_5 1 0.000000e+00 1.800965e-05 ; 0.402370 -1.800965e-05 6.695204e-02 1.878728e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 39 - CE2_Lyso_4 CD_Lyso_5 1 1.246203e-03 3.211347e-06 ; 0.370268 1.209011e-01 4.910897e-02 4.678947e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 40 - CE2_Lyso_4 OE1_Lyso_5 1 5.094956e-04 5.597356e-07 ; 0.321223 1.159412e-01 2.153633e-02 2.259672e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 32 41 - CE2_Lyso_4 OE2_Lyso_5 1 5.094956e-04 5.597356e-07 ; 0.321223 1.159412e-01 2.153633e-02 2.259672e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 32 42 - CE2_Lyso_4 CB_Lyso_7 1 0.000000e+00 9.458716e-06 ; 0.381346 -9.458716e-06 1.381950e-04 3.605825e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 55 - CE2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 8.099412e-06 ; 0.376448 -8.099412e-06 7.747500e-06 8.277770e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 57 - CE2_Lyso_4 CA_Lyso_8 1 6.021167e-03 8.193565e-05 ; 0.488613 1.106187e-01 1.155765e-02 7.496875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 62 - CE2_Lyso_4 CB_Lyso_8 1 6.236783e-03 3.999013e-05 ; 0.431021 2.431692e-01 1.521464e-01 6.342925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 63 - CE2_Lyso_4 CG_Lyso_8 1 3.400701e-03 1.099915e-05 ; 0.384561 2.628560e-01 2.231089e-01 1.043510e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 64 - CE2_Lyso_4 CD_Lyso_8 1 1.463818e-03 2.101316e-06 ; 0.335867 2.549311e-01 3.508969e-01 2.467632e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 65 - CE2_Lyso_4 NE_Lyso_8 1 1.089224e-03 1.304003e-06 ; 0.325857 2.274551e-01 1.120872e-01 1.192357e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 66 - CE2_Lyso_4 CZ_Lyso_8 1 1.619658e-03 3.474012e-06 ; 0.359116 1.887797e-01 1.037552e-01 2.640955e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 67 - CE2_Lyso_4 NH1_Lyso_8 1 4.134288e-04 2.755080e-07 ; 0.295544 1.550984e-01 6.970952e-02 3.415725e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 68 - CE2_Lyso_4 NH2_Lyso_8 1 4.134288e-04 2.755080e-07 ; 0.295544 1.550984e-01 6.970952e-02 3.415725e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 69 - CE2_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.928707e-05 ; 0.404674 -1.928707e-05 5.714750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 102 - CE2_Lyso_4 CB_Lyso_13 1 6.118693e-03 5.868495e-05 ; 0.460940 1.594889e-01 2.989372e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 103 - CE2_Lyso_4 CG_Lyso_13 1 1.019805e-02 8.440202e-05 ; 0.449752 3.080501e-01 5.372571e-01 1.250825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 104 - CE2_Lyso_4 CD1_Lyso_13 1 2.536474e-03 5.179911e-06 ; 0.356190 3.105120e-01 5.636032e-01 1.249500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 105 - CE2_Lyso_4 CD2_Lyso_13 1 3.483412e-03 9.605714e-06 ; 0.374473 3.158059e-01 6.247121e-01 1.226675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 106 - CE2_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.830803e-06 ; 0.375391 -7.830803e-06 2.819325e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 234 - CE2_Lyso_4 C_Lyso_28 1 0.000000e+00 4.315581e-06 ; 0.357207 -4.315581e-06 1.704000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 235 - CE2_Lyso_4 N_Lyso_29 1 0.000000e+00 1.598803e-06 ; 0.328839 -1.598803e-06 9.038575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 237 - CE2_Lyso_4 CA_Lyso_29 1 7.210361e-03 9.599185e-05 ; 0.486832 1.354003e-01 1.871333e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 238 - CE2_Lyso_4 CB_Lyso_29 1 8.968235e-03 7.213757e-05 ; 0.447620 2.787356e-01 3.038233e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 239 - CE2_Lyso_4 CG1_Lyso_29 1 2.303952e-03 4.484195e-06 ; 0.353347 2.959390e-01 4.245260e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 240 - CE2_Lyso_4 CG2_Lyso_29 1 0.000000e+00 4.804429e-06 ; 0.360416 -4.804429e-06 1.205352e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 241 - CE2_Lyso_4 CD_Lyso_29 1 1.373338e-03 1.556734e-06 ; 0.322904 3.028868e-01 4.859346e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 242 - CE2_Lyso_4 CA_Lyso_60 1 1.122373e-02 1.275697e-04 ; 0.474171 2.468693e-01 1.634969e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 463 - CE2_Lyso_4 CB_Lyso_60 1 7.180077e-03 6.117157e-05 ; 0.451929 2.106923e-01 8.090839e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 464 - CE2_Lyso_4 CG_Lyso_60 1 2.659517e-03 6.312517e-06 ; 0.365230 2.801192e-01 3.121084e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 465 - CE2_Lyso_4 CD_Lyso_60 1 3.655670e-03 1.265077e-05 ; 0.388918 2.640930e-01 2.285409e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 466 - CE2_Lyso_4 CE_Lyso_60 1 1.580389e-03 2.600617e-06 ; 0.343599 2.400996e-01 1.433307e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 467 - CE2_Lyso_4 NZ_Lyso_60 1 2.085740e-03 5.096722e-06 ; 0.367005 2.133878e-01 8.526227e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 32 468 - CE2_Lyso_4 C_Lyso_60 1 4.500317e-03 2.428840e-05 ; 0.418819 2.084622e-01 7.747473e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 469 - CE2_Lyso_4 O_Lyso_60 1 1.757129e-03 2.832936e-06 ; 0.342430 2.724650e-01 2.689462e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 470 - CE2_Lyso_4 CA_Lyso_63 1 8.191981e-03 5.681607e-05 ; 0.436697 2.952886e-01 4.191902e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 489 - CE2_Lyso_4 CB_Lyso_63 1 4.290262e-03 1.568627e-05 ; 0.392500 2.933513e-01 4.036923e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 490 - CE2_Lyso_4 C_Lyso_63 1 2.054041e-03 3.487010e-06 ; 0.345388 3.024859e-01 4.821618e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 491 - CE2_Lyso_4 O_Lyso_63 1 1.503743e-03 2.005015e-06 ; 0.331760 2.819483e-01 3.234093e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 492 - CE2_Lyso_4 N_Lyso_64 1 1.494206e-03 1.757181e-06 ; 0.324888 3.176469e-01 6.474816e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 493 - CE2_Lyso_4 CA_Lyso_64 1 1.633556e-03 2.016762e-06 ; 0.327532 3.307906e-01 8.360392e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 494 - CE2_Lyso_4 CB_Lyso_64 1 1.760379e-03 2.342930e-06 ; 0.331659 3.306685e-01 8.340563e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 495 - CE2_Lyso_4 CG_Lyso_64 1 2.054366e-03 3.198869e-06 ; 0.340450 3.298369e-01 8.206767e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 496 - CE2_Lyso_4 CD_Lyso_64 1 1.607841e-03 2.141570e-06 ; 0.331702 3.017824e-01 4.756110e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 497 - CE2_Lyso_4 OE1_Lyso_64 1 1.003535e-03 9.928846e-07 ; 0.315666 2.535751e-01 1.862687e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 32 498 - CE2_Lyso_4 OE2_Lyso_64 1 1.003535e-03 9.928846e-07 ; 0.315666 2.535751e-01 1.862687e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 32 499 - CE2_Lyso_4 C_Lyso_64 1 5.184443e-03 2.857946e-05 ; 0.420299 2.351203e-01 1.301035e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 500 - CE2_Lyso_4 N_Lyso_67 1 0.000000e+00 3.992967e-06 ; 0.354902 -3.992967e-06 2.500000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 519 - CE2_Lyso_4 CA_Lyso_67 1 1.226381e-02 1.388406e-04 ; 0.473858 2.708159e-01 2.604587e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 520 - CE2_Lyso_4 CB_Lyso_67 1 2.121087e-03 3.764799e-06 ; 0.347961 2.987550e-01 4.484198e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 521 - CE2_Lyso_4 CG_Lyso_67 1 2.294567e-03 4.479864e-06 ; 0.353531 2.938167e-01 4.073628e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 522 - CE2_Lyso_4 CD1_Lyso_67 1 2.533134e-03 5.774484e-06 ; 0.362779 2.778070e-01 2.983860e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 523 - CE2_Lyso_4 CD2_Lyso_67 1 2.533134e-03 5.774484e-06 ; 0.362779 2.778070e-01 2.983860e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 524 - CE2_Lyso_4 CE1_Lyso_67 1 2.115741e-03 5.189791e-06 ; 0.367238 2.156329e-01 8.906702e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 525 - CE2_Lyso_4 CE2_Lyso_67 1 2.115741e-03 5.189791e-06 ; 0.367238 2.156329e-01 8.906702e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 526 - CE2_Lyso_4 CZ_Lyso_67 1 3.220219e-03 1.401265e-05 ; 0.404054 1.850080e-01 4.910088e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 527 - CE2_Lyso_4 C_Lyso_67 1 1.741113e-03 4.789307e-06 ; 0.374318 1.582417e-01 2.917746e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 528 - CE2_Lyso_4 O_Lyso_67 1 9.855211e-04 1.727213e-06 ; 0.347227 1.405808e-01 2.069665e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 529 - CE2_Lyso_4 N_Lyso_68 1 1.393884e-03 2.993979e-06 ; 0.359201 1.622350e-01 3.153340e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 530 - CE2_Lyso_4 CA_Lyso_68 1 1.625589e-03 3.085830e-06 ; 0.351879 2.140866e-01 8.642880e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 531 - CE2_Lyso_4 CB_Lyso_68 1 2.983560e-03 1.107459e-05 ; 0.393489 2.009472e-01 6.694161e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 32 532 - CE2_Lyso_4 CG_Lyso_68 1 1.391024e-03 2.394643e-06 ; 0.346193 2.020078e-01 6.833656e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 533 - CE2_Lyso_4 OD1_Lyso_68 1 4.393724e-04 2.324442e-07 ; 0.284390 2.076284e-01 7.622870e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 534 - CE2_Lyso_4 ND2_Lyso_68 1 5.770309e-04 4.920179e-07 ; 0.307938 1.691832e-01 3.609511e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 32 535 - CE2_Lyso_4 C_Lyso_68 1 2.745924e-03 1.350228e-05 ; 0.412369 1.396079e-01 2.030879e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 536 - CE2_Lyso_4 O_Lyso_68 1 9.504276e-04 2.482014e-06 ; 0.371091 9.098583e-02 7.889870e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 32 537 - CE2_Lyso_4 N_Lyso_71 1 0.000000e+00 2.114895e-06 ; 0.336595 -2.114895e-06 9.408750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 32 555 - CE2_Lyso_4 CA_Lyso_71 1 7.613160e-03 7.544878e-05 ; 0.463462 1.920515e-01 5.630821e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 556 - CE2_Lyso_4 CB_Lyso_71 1 1.492249e-03 2.411747e-06 ; 0.342569 2.308293e-01 1.196881e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 32 557 - CE2_Lyso_4 CG1_Lyso_71 1 1.438469e-03 2.222954e-06 ; 0.340020 2.327077e-01 1.241407e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 558 - CE2_Lyso_4 CG2_Lyso_71 1 1.043648e-03 1.241243e-06 ; 0.325500 2.193768e-01 9.579316e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 32 559 - CE2_Lyso_4 C_Lyso_71 1 0.000000e+00 4.942774e-06 ; 0.361269 -4.942774e-06 3.455000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 32 560 - CE2_Lyso_4 OD1_Lyso_72 1 0.000000e+00 1.134635e-06 ; 0.319574 -1.134635e-06 1.118750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 32 566 - CE2_Lyso_4 OD2_Lyso_72 1 0.000000e+00 1.134635e-06 ; 0.319574 -1.134635e-06 1.118750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 32 567 - CZ_Lyso_4 C_Lyso_4 1 0.000000e+00 3.031428e-06 ; 0.346846 -3.031428e-06 5.454393e-02 2.327384e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 34 - CZ_Lyso_4 O_Lyso_4 1 0.000000e+00 5.087132e-06 ; 0.362137 -5.087132e-06 5.587497e-03 1.362023e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 35 - CZ_Lyso_4 N_Lyso_5 1 0.000000e+00 1.656987e-06 ; 0.329820 -1.656987e-06 2.196250e-05 1.692173e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 36 - CZ_Lyso_4 CA_Lyso_5 1 0.000000e+00 6.182620e-06 ; 0.368071 -6.182620e-06 3.550277e-03 4.374812e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 37 - CZ_Lyso_4 CG_Lyso_5 1 0.000000e+00 3.035264e-06 ; 0.346883 -3.035264e-06 1.543410e-03 1.065878e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 39 - CZ_Lyso_4 CD_Lyso_5 1 0.000000e+00 2.731113e-06 ; 0.343844 -2.731113e-06 2.345782e-03 3.286560e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 40 - CZ_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.704248e-07 ; 0.309429 -7.704248e-07 5.455200e-04 1.479575e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 33 41 - CZ_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.704248e-07 ; 0.309429 -7.704248e-07 5.455200e-04 1.479575e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 33 42 - CZ_Lyso_4 CB_Lyso_8 1 6.625204e-03 4.654729e-05 ; 0.437639 2.357458e-01 1.316956e-01 2.541650e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 63 - CZ_Lyso_4 CG_Lyso_8 1 3.895830e-03 1.419918e-05 ; 0.392293 2.672247e-01 2.428909e-01 7.733475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 64 - CZ_Lyso_4 CD_Lyso_8 1 1.663519e-03 2.552484e-06 ; 0.339617 2.710395e-01 4.026619e-01 2.070170e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 65 - CZ_Lyso_4 NE_Lyso_8 1 1.169042e-03 1.518913e-06 ; 0.330332 2.249402e-01 1.067376e-01 6.734650e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 66 - CZ_Lyso_4 CZ_Lyso_8 1 2.163851e-03 6.616445e-06 ; 0.380978 1.769172e-01 7.629098e-02 2.445700e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 67 - CZ_Lyso_4 NH1_Lyso_8 1 8.435255e-04 1.134116e-06 ; 0.332221 1.568480e-01 6.299163e-02 2.983307e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 68 - CZ_Lyso_4 NH2_Lyso_8 1 8.435255e-04 1.134116e-06 ; 0.332221 1.568480e-01 6.299163e-02 2.983307e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 69 - CZ_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.568499e-05 ; 0.397762 -1.568499e-05 3.543450e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 102 - CZ_Lyso_4 CB_Lyso_13 1 9.051323e-03 8.215198e-05 ; 0.456721 2.493137e-01 1.714558e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 103 - CZ_Lyso_4 CG_Lyso_13 1 6.551165e-03 3.262145e-05 ; 0.413235 3.289074e-01 8.059779e-01 1.997400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 104 - CZ_Lyso_4 CD1_Lyso_13 1 2.065549e-03 3.250215e-06 ; 0.341046 3.281702e-01 7.945060e-01 2.499000e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 105 - CZ_Lyso_4 CD2_Lyso_13 1 1.869629e-03 2.658163e-06 ; 0.335329 3.287527e-01 8.035568e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 106 - CZ_Lyso_4 CD2_Lyso_15 1 0.000000e+00 6.324154e-06 ; 0.368765 -6.324154e-06 1.438200e-04 4.536750e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 125 - CZ_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.643723e-06 ; 0.374635 -7.643723e-06 3.427300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 234 - CZ_Lyso_4 N_Lyso_29 1 0.000000e+00 2.208653e-06 ; 0.337814 -2.208653e-06 6.237750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 237 - CZ_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.561243e-05 ; 0.397609 -1.561243e-05 3.676100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 238 - CZ_Lyso_4 CB_Lyso_29 1 8.063460e-03 1.010711e-04 ; 0.481967 1.608259e-01 3.068109e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 239 - CZ_Lyso_4 CG1_Lyso_29 1 6.782175e-03 3.800847e-05 ; 0.421456 3.025503e-01 4.827657e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 240 - CZ_Lyso_4 CG2_Lyso_29 1 0.000000e+00 5.839854e-06 ; 0.366325 -5.839854e-06 2.831725e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 241 - CZ_Lyso_4 CD_Lyso_29 1 3.986423e-03 1.254821e-05 ; 0.382825 3.166102e-01 6.345601e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 242 - CZ_Lyso_4 CA_Lyso_60 1 1.183361e-02 1.133079e-04 ; 0.460812 3.089687e-01 5.469404e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 463 - CZ_Lyso_4 CB_Lyso_60 1 8.445210e-03 7.090623e-05 ; 0.450829 2.514644e-01 1.787784e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 464 - CZ_Lyso_4 CG_Lyso_60 1 3.306127e-03 8.848843e-06 ; 0.372616 3.088108e-01 5.452636e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 465 - CZ_Lyso_4 CD_Lyso_60 1 5.417328e-03 2.622133e-05 ; 0.411287 2.798050e-01 3.102074e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 466 - CZ_Lyso_4 CE_Lyso_60 1 2.446857e-03 6.275794e-06 ; 0.369979 2.385001e-01 1.389413e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 467 - CZ_Lyso_4 NZ_Lyso_60 1 2.749350e-03 1.178360e-05 ; 0.403034 1.603696e-01 3.041005e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 33 468 - CZ_Lyso_4 C_Lyso_60 1 5.641994e-03 2.879110e-05 ; 0.414926 2.764057e-01 2.903653e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 469 - CZ_Lyso_4 O_Lyso_60 1 1.574657e-03 1.937519e-06 ; 0.327348 3.199378e-01 6.769781e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 470 - CZ_Lyso_4 N_Lyso_63 1 0.000000e+00 2.499140e-06 ; 0.341310 -2.499140e-06 1.745750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 488 - CZ_Lyso_4 CA_Lyso_63 1 7.815421e-03 4.726258e-05 ; 0.426836 3.230928e-01 7.198106e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 489 - CZ_Lyso_4 CB_Lyso_63 1 3.231486e-03 8.070801e-06 ; 0.368343 3.234656e-01 7.250474e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 490 - CZ_Lyso_4 C_Lyso_63 1 2.434093e-03 4.553763e-06 ; 0.351026 3.252699e-01 7.509376e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 491 - CZ_Lyso_4 O_Lyso_63 1 2.091924e-03 3.952944e-06 ; 0.351611 2.767651e-01 2.924015e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 492 - CZ_Lyso_4 N_Lyso_64 1 1.304097e-03 1.291305e-06 ; 0.315709 3.292538e-01 8.114251e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 493 - CZ_Lyso_4 CA_Lyso_64 1 1.771950e-03 2.370101e-06 ; 0.331935 3.311893e-01 8.425464e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 494 - CZ_Lyso_4 CB_Lyso_64 1 1.714474e-03 2.219126e-06 ; 0.330123 3.311465e-01 8.418440e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 495 - CZ_Lyso_4 CG_Lyso_64 1 2.616900e-03 5.176681e-06 ; 0.354305 3.307219e-01 8.349227e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 496 - CZ_Lyso_4 CD_Lyso_64 1 3.898136e-03 1.270456e-05 ; 0.385050 2.990159e-01 4.507008e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 497 - CZ_Lyso_4 OE1_Lyso_64 1 1.376822e-03 2.660478e-06 ; 0.352923 1.781295e-01 4.295365e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 33 498 - CZ_Lyso_4 OE2_Lyso_64 1 1.376822e-03 2.660478e-06 ; 0.352923 1.781295e-01 4.295365e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 33 499 - CZ_Lyso_4 C_Lyso_64 1 5.001910e-03 3.196609e-05 ; 0.430783 1.956691e-01 6.041185e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 500 - CZ_Lyso_4 O_Lyso_64 1 0.000000e+00 8.336078e-07 ; 0.311468 -8.336078e-07 1.275118e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 501 - CZ_Lyso_4 CA_Lyso_67 1 4.072887e-03 4.306583e-05 ; 0.468495 9.629681e-02 8.748250e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 520 - CZ_Lyso_4 CB_Lyso_67 1 6.847484e-03 3.986499e-05 ; 0.424141 2.940427e-01 4.091570e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 521 - CZ_Lyso_4 CG_Lyso_67 1 2.859500e-03 1.082255e-05 ; 0.394766 1.888821e-01 5.294270e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 522 - CZ_Lyso_4 CD1_Lyso_67 1 5.924512e-04 7.564176e-07 ; 0.329371 1.160068e-01 1.283432e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 523 - CZ_Lyso_4 CD2_Lyso_67 1 5.924512e-04 7.564176e-07 ; 0.329371 1.160068e-01 1.283432e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 524 - CZ_Lyso_4 CZ_Lyso_67 1 0.000000e+00 2.640265e-06 ; 0.342876 -2.640265e-06 1.209542e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 527 - CZ_Lyso_4 C_Lyso_67 1 1.311043e-03 4.784954e-06 ; 0.392383 8.980404e-02 7.710625e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 528 - CZ_Lyso_4 N_Lyso_68 1 9.305679e-04 1.949058e-06 ; 0.357695 1.110737e-01 1.166037e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 530 - CZ_Lyso_4 CA_Lyso_68 1 2.484361e-03 6.754624e-06 ; 0.373592 2.284380e-01 1.142501e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 531 - CZ_Lyso_4 CB_Lyso_68 1 3.247737e-03 1.289563e-05 ; 0.397933 2.044840e-01 7.170746e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 33 532 - CZ_Lyso_4 CG_Lyso_68 1 1.670761e-03 3.281886e-06 ; 0.353890 2.126402e-01 8.403173e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 533 - CZ_Lyso_4 OD1_Lyso_68 1 5.519281e-04 3.415456e-07 ; 0.291918 2.229751e-01 1.027358e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 534 - CZ_Lyso_4 ND2_Lyso_68 1 5.361858e-04 4.170244e-07 ; 0.303255 1.723492e-01 3.838710e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 33 535 - CZ_Lyso_4 C_Lyso_68 1 2.288905e-03 1.110876e-05 ; 0.411471 1.179044e-01 1.331673e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 536 - CZ_Lyso_4 O_Lyso_68 1 1.022795e-03 2.627856e-06 ; 0.370086 9.952126e-02 9.314332e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 33 537 - CZ_Lyso_4 N_Lyso_71 1 0.000000e+00 3.323718e-06 ; 0.349517 -3.323718e-06 4.700000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 33 555 - CZ_Lyso_4 CA_Lyso_71 1 7.759942e-03 8.160920e-05 ; 0.468073 1.844666e-01 4.858669e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 556 - CZ_Lyso_4 CB_Lyso_71 1 1.948242e-03 3.924498e-06 ; 0.355378 2.417919e-01 1.481258e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 33 557 - CZ_Lyso_4 CG1_Lyso_71 1 1.330904e-03 1.835369e-06 ; 0.333628 2.412739e-01 1.466411e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 558 - CZ_Lyso_4 CG2_Lyso_71 1 1.884266e-03 3.845567e-06 ; 0.356153 2.308150e-01 1.196548e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 33 559 - CZ_Lyso_4 C_Lyso_71 1 0.000000e+00 3.484115e-06 ; 0.350893 -3.484115e-06 1.413200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 33 560 - CZ_Lyso_4 N_Lyso_72 1 0.000000e+00 2.397066e-06 ; 0.340126 -2.397066e-06 2.276000e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 33 562 - CZ_Lyso_4 CA_Lyso_72 1 0.000000e+00 1.976587e-05 ; 0.405502 -1.976587e-05 3.769250e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 33 563 - CZ_Lyso_4 CG_Lyso_72 1 0.000000e+00 5.701295e-06 ; 0.365593 -5.701295e-06 3.900000e-07 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 33 565 - CZ_Lyso_4 OD1_Lyso_72 1 0.000000e+00 8.823853e-07 ; 0.312948 -8.823853e-07 1.410875e-04 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 33 566 - CZ_Lyso_4 OD2_Lyso_72 1 0.000000e+00 8.823853e-07 ; 0.312948 -8.823853e-07 1.410875e-04 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 33 567 - C_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.874452e-05 ; 0.418356 -2.874452e-05 9.998996e-01 9.995001e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 39 - C_Lyso_4 CD_Lyso_5 1 0.000000e+00 4.617187e-06 ; 0.359224 -4.617187e-06 1.929144e-01 1.331095e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 40 - C_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.331270e-06 ; 0.339338 -2.331270e-06 2.409280e-02 1.694516e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 34 41 - C_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.331270e-06 ; 0.339338 -2.331270e-06 2.409280e-02 1.694516e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 34 42 - C_Lyso_4 O_Lyso_5 1 0.000000e+00 6.334351e-06 ; 0.368815 -6.334351e-06 9.998518e-01 9.179016e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 34 44 - C_Lyso_4 N_Lyso_6 1 0.000000e+00 9.600291e-07 ; 0.315155 -9.600291e-07 1.000000e+00 9.324955e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 45 - C_Lyso_4 CA_Lyso_6 1 0.000000e+00 4.285501e-06 ; 0.356999 -4.285501e-06 9.999956e-01 7.239099e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 46 - C_Lyso_4 CB_Lyso_6 1 2.830047e-03 2.585076e-05 ; 0.457207 7.745580e-02 7.684991e-01 1.704227e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 47 - C_Lyso_4 CG_Lyso_6 1 0.000000e+00 6.518595e-06 ; 0.369697 -6.518595e-06 5.665650e-04 1.629733e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 48 - C_Lyso_4 C_Lyso_6 1 3.701850e-03 1.851072e-05 ; 0.413524 1.850779e-01 9.336321e-01 2.553812e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 51 - C_Lyso_4 N_Lyso_7 1 2.300619e-03 4.341485e-06 ; 0.351533 3.047833e-01 9.993488e-01 2.665727e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 53 - C_Lyso_4 CA_Lyso_7 1 5.871206e-03 3.103164e-05 ; 0.417362 2.777090e-01 9.999011e-01 4.515422e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 54 - C_Lyso_4 CB_Lyso_7 1 6.061695e-03 3.197449e-05 ; 0.417223 2.872927e-01 9.801902e-01 3.673815e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 55 - C_Lyso_4 CG_Lyso_7 1 8.195112e-03 1.138083e-04 ; 0.490271 1.475284e-01 1.689045e-01 9.588712e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 56 - C_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.787013e-06 ; 0.366048 -5.787013e-06 4.653450e-04 2.052642e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 34 57 - C_Lyso_4 CD2_Lyso_7 1 0.000000e+00 6.315072e-06 ; 0.368721 -6.315072e-06 4.836150e-04 4.465347e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 34 58 - C_Lyso_4 C_Lyso_7 1 7.699140e-03 4.606713e-05 ; 0.426080 3.216868e-01 7.003981e-01 1.084775e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 59 - C_Lyso_4 N_Lyso_8 1 2.974424e-03 6.506334e-06 ; 0.360293 3.399455e-01 9.989408e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 61 - C_Lyso_4 CA_Lyso_8 1 9.454706e-03 6.573368e-05 ; 0.436874 3.399759e-01 9.995311e-01 2.475000e-07 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 62 - C_Lyso_4 CB_Lyso_8 1 4.640181e-03 1.583352e-05 ; 0.388008 3.399636e-01 9.992916e-01 1.929750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 63 - C_Lyso_4 CG_Lyso_8 1 3.336523e-03 1.045785e-05 ; 0.382553 2.661251e-01 2.377524e-01 6.911875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 64 - C_Lyso_4 CD_Lyso_8 1 2.675004e-03 6.930933e-06 ; 0.370605 2.581054e-01 2.034220e-01 7.110900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 65 - C_Lyso_4 NE_Lyso_8 1 1.266374e-03 2.481353e-06 ; 0.353743 1.615755e-01 3.113158e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 66 - C_Lyso_4 CZ_Lyso_8 1 2.006230e-03 5.280704e-06 ; 0.371580 1.905502e-01 5.468816e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 67 - C_Lyso_4 NH1_Lyso_8 1 9.780759e-04 1.250532e-06 ; 0.329448 1.912452e-01 5.543219e-02 5.119050e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 68 - C_Lyso_4 NH2_Lyso_8 1 9.780759e-04 1.250532e-06 ; 0.329448 1.912452e-01 5.543219e-02 5.119050e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 34 69 - C_Lyso_4 CG_Lyso_13 1 0.000000e+00 2.715402e-05 ; 0.416376 -2.715402e-05 1.062500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 104 - C_Lyso_4 CD2_Lyso_13 1 0.000000e+00 8.233664e-06 ; 0.376964 -8.233664e-06 9.947500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 34 106 - C_Lyso_4 CB_Lyso_29 1 0.000000e+00 1.779339e-05 ; 0.401965 -1.779339e-05 1.217850e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 34 239 - C_Lyso_4 CG1_Lyso_29 1 3.784709e-03 3.354361e-05 ; 0.454914 1.067567e-01 1.072149e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 34 240 - C_Lyso_4 CG2_Lyso_29 1 0.000000e+00 7.170060e-06 ; 0.372644 -7.170060e-06 4.404500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 34 241 - C_Lyso_4 CD_Lyso_29 1 5.575211e-03 2.489128e-05 ; 0.405787 3.121874e-01 5.822670e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 34 242 - C_Lyso_4 CG_Lyso_67 1 0.000000e+00 4.043174e-06 ; 0.355271 -4.043174e-06 3.407750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 522 - C_Lyso_4 CD1_Lyso_67 1 4.128565e-03 2.622309e-05 ; 0.430342 1.625004e-01 3.169653e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 523 - C_Lyso_4 CD2_Lyso_67 1 4.128565e-03 2.622309e-05 ; 0.430342 1.625004e-01 3.169653e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 524 - C_Lyso_4 CE1_Lyso_67 1 3.600523e-03 1.142018e-05 ; 0.383311 2.837908e-01 3.352059e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 525 - C_Lyso_4 CE2_Lyso_67 1 3.600523e-03 1.142018e-05 ; 0.383311 2.837908e-01 3.352059e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 526 - C_Lyso_4 CZ_Lyso_67 1 3.374320e-03 9.430974e-06 ; 0.375314 3.018255e-01 4.760095e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 34 527 - O_Lyso_4 O_Lyso_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 35 - O_Lyso_4 CB_Lyso_5 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999942e-01 9.999724e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 38 - O_Lyso_4 CG_Lyso_5 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.354629e-01 6.325006e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 39 - O_Lyso_4 CD_Lyso_5 1 0.000000e+00 6.178954e-07 ; 0.303792 -6.178954e-07 4.327632e-03 4.151052e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 40 - O_Lyso_4 OE1_Lyso_5 1 0.000000e+00 3.481942e-05 ; 0.425094 -3.481942e-05 1.329211e-01 6.853265e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 35 41 - O_Lyso_4 OE2_Lyso_5 1 0.000000e+00 3.481942e-05 ; 0.425094 -3.481942e-05 1.329211e-01 6.853265e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 35 42 - O_Lyso_4 C_Lyso_5 1 0.000000e+00 6.283979e-07 ; 0.304219 -6.283979e-07 9.999900e-01 9.791057e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 43 - O_Lyso_4 O_Lyso_5 1 0.000000e+00 4.030196e-06 ; 0.355176 -4.030196e-06 9.999969e-01 8.732402e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 35 44 - O_Lyso_4 N_Lyso_6 1 0.000000e+00 1.682123e-06 ; 0.330234 -1.682123e-06 9.971607e-01 5.939013e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 45 - O_Lyso_4 CA_Lyso_6 1 0.000000e+00 5.353365e-06 ; 0.363680 -5.353365e-06 9.845555e-01 4.395954e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 46 - O_Lyso_4 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 8.605430e-03 1.793755e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 47 - O_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.712501e-06 ; 0.365653 -5.712501e-06 1.077500e-06 1.838081e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 48 - O_Lyso_4 C_Lyso_6 1 1.828268e-03 4.205966e-06 ; 0.363333 1.986799e-01 7.819893e-01 1.641891e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 51 - O_Lyso_4 O_Lyso_6 1 1.947177e-03 1.263058e-05 ; 0.431853 7.504604e-02 2.788890e-01 6.481357e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 35 52 - O_Lyso_4 N_Lyso_7 1 6.408983e-04 3.665853e-07 ; 0.288114 2.801194e-01 9.896205e-01 4.264362e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 53 - O_Lyso_4 CA_Lyso_7 1 1.440116e-03 2.025954e-06 ; 0.334738 2.559206e-01 9.992615e-01 6.893252e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 54 - O_Lyso_4 CB_Lyso_7 1 1.699129e-03 2.655546e-06 ; 0.340660 2.717934e-01 9.836745e-01 4.983675e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 55 - O_Lyso_4 CG_Lyso_7 1 4.604391e-03 3.504689e-05 ; 0.443520 1.512289e-01 2.412398e-01 1.274434e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 56 - O_Lyso_4 CD1_Lyso_7 1 0.000000e+00 2.435239e-06 ; 0.340574 -2.435239e-06 8.509750e-05 5.102520e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 57 - O_Lyso_4 CD2_Lyso_7 1 0.000000e+00 2.281858e-06 ; 0.338733 -2.281858e-06 1.476250e-04 7.354217e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 58 - O_Lyso_4 C_Lyso_7 1 1.731152e-03 2.206966e-06 ; 0.329289 3.394804e-01 9.899475e-01 5.217025e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 59 - O_Lyso_4 O_Lyso_7 1 6.122161e-03 3.786955e-05 ; 0.428447 2.474340e-01 6.444420e-01 5.243220e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 35 60 - O_Lyso_4 N_Lyso_8 1 3.539219e-04 9.210437e-08 ; 0.252675 3.399967e-01 9.999364e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 61 - O_Lyso_4 CA_Lyso_8 1 1.865539e-03 2.558997e-06 ; 0.333332 3.400000e-01 1.000000e+00 3.911700e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 62 - O_Lyso_4 CB_Lyso_8 1 8.754554e-04 5.635457e-07 ; 0.293843 3.400000e-01 1.000000e+00 2.499225e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 63 - O_Lyso_4 CG_Lyso_8 1 1.096866e-03 9.468854e-07 ; 0.308573 3.176506e-01 6.475278e-01 7.499875e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 64 - O_Lyso_4 CD_Lyso_8 1 1.077393e-03 1.083423e-06 ; 0.316522 2.678491e-01 2.458576e-01 5.002125e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 65 - O_Lyso_4 NE_Lyso_8 1 3.495092e-04 1.954357e-07 ; 0.287028 1.562620e-01 2.807556e-02 4.144250e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 66 - O_Lyso_4 CZ_Lyso_8 1 9.006415e-04 1.265546e-06 ; 0.334673 1.602382e-01 3.033247e-02 3.081800e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 67 - O_Lyso_4 NH1_Lyso_8 1 5.238435e-04 4.193088e-07 ; 0.304711 1.636098e-01 3.238774e-02 8.867825e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 68 - O_Lyso_4 NH2_Lyso_8 1 5.238435e-04 4.193088e-07 ; 0.304711 1.636098e-01 3.238774e-02 8.867825e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 35 69 - O_Lyso_4 C_Lyso_8 1 0.000000e+00 9.987386e-07 ; 0.316195 -9.987386e-07 3.405525e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 70 - O_Lyso_4 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 71 - O_Lyso_4 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 79 - O_Lyso_4 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 84 - O_Lyso_4 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 85 - O_Lyso_4 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 87 - O_Lyso_4 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 93 - O_Lyso_4 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 94 - O_Lyso_4 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 96 - O_Lyso_4 O_Lyso_12 1 0.000000e+00 4.415941e-06 ; 0.357892 -4.415941e-06 5.936000e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 35 100 - O_Lyso_4 CG_Lyso_13 1 0.000000e+00 5.873587e-06 ; 0.366501 -5.873587e-06 8.701500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 104 - O_Lyso_4 CD1_Lyso_13 1 0.000000e+00 2.115938e-06 ; 0.336609 -2.115938e-06 9.128750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 105 - O_Lyso_4 CD2_Lyso_13 1 0.000000e+00 1.919139e-06 ; 0.333881 -1.919139e-06 2.168325e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 106 - O_Lyso_4 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 108 - O_Lyso_4 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 119 - O_Lyso_4 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 127 - O_Lyso_4 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 136 - O_Lyso_4 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 144 - O_Lyso_4 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 156 - O_Lyso_4 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 165 - O_Lyso_4 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 170 - O_Lyso_4 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 171 - O_Lyso_4 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 173 - O_Lyso_4 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 180 - O_Lyso_4 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 186 - O_Lyso_4 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 187 - O_Lyso_4 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 189 - O_Lyso_4 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 193 - O_Lyso_4 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 205 - O_Lyso_4 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 217 - O_Lyso_4 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 224 - O_Lyso_4 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 232 - O_Lyso_4 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 236 - O_Lyso_4 CB_Lyso_29 1 0.000000e+00 4.547494e-06 ; 0.358769 -4.547494e-06 7.183250e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 35 239 - O_Lyso_4 CG1_Lyso_29 1 3.149444e-03 1.238021e-05 ; 0.397267 2.002994e-01 6.610365e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 35 240 - O_Lyso_4 CG2_Lyso_29 1 0.000000e+00 1.769640e-06 ; 0.331632 -1.769640e-06 4.183475e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 241 - O_Lyso_4 CD_Lyso_29 1 1.288193e-03 1.277351e-06 ; 0.315783 3.247817e-01 7.438434e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 35 242 - O_Lyso_4 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 244 - O_Lyso_4 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 248 - O_Lyso_4 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 258 - O_Lyso_4 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 266 - O_Lyso_4 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 274 - O_Lyso_4 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 281 - O_Lyso_4 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 290 - O_Lyso_4 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 296 - O_Lyso_4 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 303 - O_Lyso_4 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 309 - O_Lyso_4 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 317 - O_Lyso_4 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 322 - O_Lyso_4 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 325 - O_Lyso_4 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 330 - O_Lyso_4 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 335 - O_Lyso_4 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 344 - O_Lyso_4 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 350 - O_Lyso_4 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 356 - O_Lyso_4 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 357 - O_Lyso_4 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 359 - O_Lyso_4 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 367 - O_Lyso_4 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 372 - O_Lyso_4 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 373 - O_Lyso_4 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 375 - O_Lyso_4 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 384 - O_Lyso_4 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 389 - O_Lyso_4 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 397 - O_Lyso_4 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 401 - O_Lyso_4 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 412 - O_Lyso_4 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 417 - O_Lyso_4 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 420 - O_Lyso_4 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 427 - O_Lyso_4 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 432 - O_Lyso_4 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 435 - O_Lyso_4 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 439 - O_Lyso_4 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 446 - O_Lyso_4 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 454 - O_Lyso_4 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 461 - O_Lyso_4 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 470 - O_Lyso_4 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 475 - O_Lyso_4 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 476 - O_Lyso_4 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 478 - O_Lyso_4 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 484 - O_Lyso_4 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 485 - O_Lyso_4 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 487 - O_Lyso_4 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 492 - O_Lyso_4 OE1_Lyso_64 1 0.000000e+00 4.031096e-06 ; 0.355183 -4.031096e-06 1.713250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 35 498 - O_Lyso_4 OE2_Lyso_64 1 0.000000e+00 4.031096e-06 ; 0.355183 -4.031096e-06 1.713250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 35 499 - O_Lyso_4 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 501 - O_Lyso_4 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 510 - O_Lyso_4 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 518 - O_Lyso_4 CE1_Lyso_67 1 7.614678e-04 6.664531e-07 ; 0.309281 2.175071e-01 9.237300e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 525 - O_Lyso_4 CE2_Lyso_67 1 7.614678e-04 6.664531e-07 ; 0.309281 2.175071e-01 9.237300e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 526 - O_Lyso_4 CZ_Lyso_67 1 7.979705e-04 6.218674e-07 ; 0.303355 2.559858e-01 1.952083e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 35 527 - O_Lyso_4 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 529 - O_Lyso_4 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 534 - O_Lyso_4 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 537 - O_Lyso_4 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 543 - O_Lyso_4 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 546 - O_Lyso_4 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 551 - O_Lyso_4 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 552 - O_Lyso_4 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 554 - O_Lyso_4 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 561 - O_Lyso_4 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 566 - O_Lyso_4 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 567 - O_Lyso_4 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 569 - O_Lyso_4 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 574 - O_Lyso_4 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 579 - O_Lyso_4 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 586 - O_Lyso_4 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 597 - O_Lyso_4 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 601 - O_Lyso_4 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 609 - O_Lyso_4 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 617 - O_Lyso_4 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 628 - O_Lyso_4 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 633 - O_Lyso_4 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 636 - O_Lyso_4 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 641 - O_Lyso_4 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 650 - O_Lyso_4 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 658 - O_Lyso_4 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 667 - O_Lyso_4 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 674 - O_Lyso_4 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 681 - O_Lyso_4 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 693 - O_Lyso_4 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 698 - O_Lyso_4 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 699 - O_Lyso_4 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 701 - O_Lyso_4 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 707 - O_Lyso_4 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 715 - O_Lyso_4 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 720 - O_Lyso_4 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 721 - O_Lyso_4 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 723 - O_Lyso_4 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 728 - O_Lyso_4 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 735 - O_Lyso_4 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 746 - O_Lyso_4 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 757 - O_Lyso_4 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 762 - O_Lyso_4 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 767 - O_Lyso_4 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 772 - O_Lyso_4 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 780 - O_Lyso_4 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 785 - O_Lyso_4 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 788 - O_Lyso_4 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 796 - O_Lyso_4 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 803 - O_Lyso_4 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 814 - O_Lyso_4 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 820 - O_Lyso_4 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 823 - O_Lyso_4 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 831 - O_Lyso_4 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 835 - O_Lyso_4 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 841 - O_Lyso_4 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 842 - O_Lyso_4 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 844 - O_Lyso_4 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 851 - O_Lyso_4 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 855 - O_Lyso_4 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 862 - O_Lyso_4 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 867 - O_Lyso_4 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 871 - O_Lyso_4 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 882 - O_Lyso_4 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 889 - O_Lyso_4 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 894 - O_Lyso_4 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 897 - O_Lyso_4 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 903 - O_Lyso_4 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 911 - O_Lyso_4 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 922 - O_Lyso_4 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 930 - O_Lyso_4 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 938 - O_Lyso_4 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 944 - O_Lyso_4 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 947 - O_Lyso_4 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 953 - O_Lyso_4 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 956 - O_Lyso_4 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 965 - O_Lyso_4 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 976 - O_Lyso_4 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 990 - O_Lyso_4 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 995 - O_Lyso_4 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 996 - O_Lyso_4 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 998 - O_Lyso_4 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1004 - O_Lyso_4 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1005 - O_Lyso_4 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1007 - O_Lyso_4 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1012 - O_Lyso_4 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1017 - O_Lyso_4 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1024 - O_Lyso_4 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1029 - O_Lyso_4 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1032 - O_Lyso_4 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1040 - O_Lyso_4 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1045 - O_Lyso_4 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1054 - O_Lyso_4 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1060 - O_Lyso_4 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1071 - O_Lyso_4 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1085 - O_Lyso_4 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1097 - O_Lyso_4 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1102 - O_Lyso_4 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1105 - O_Lyso_4 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1111 - O_Lyso_4 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1114 - O_Lyso_4 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1121 - O_Lyso_4 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1128 - O_Lyso_4 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1133 - O_Lyso_4 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1136 - O_Lyso_4 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1147 - O_Lyso_4 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1152 - O_Lyso_4 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1161 - O_Lyso_4 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1172 - O_Lyso_4 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1179 - O_Lyso_4 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1187 - O_Lyso_4 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1194 - O_Lyso_4 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1201 - O_Lyso_4 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1206 - O_Lyso_4 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1217 - O_Lyso_4 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1224 - O_Lyso_4 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1228 - O_Lyso_4 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1235 - O_Lyso_4 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1249 - O_Lyso_4 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1254 - O_Lyso_4 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1255 - O_Lyso_4 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1257 - O_Lyso_4 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1262 - O_Lyso_4 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 35 1274 - O_Lyso_4 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1283 - O_Lyso_4 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 35 1284 - N_Lyso_5 CD_Lyso_5 1 0.000000e+00 2.971093e-06 ; 0.346266 -2.971093e-06 6.674561e-01 6.896453e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 40 - N_Lyso_5 OE1_Lyso_5 1 4.463559e-04 6.622093e-07 ; 0.337717 7.521549e-02 1.656283e-01 3.836525e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 36 41 - N_Lyso_5 OE2_Lyso_5 1 4.463559e-04 6.622093e-07 ; 0.337717 7.521549e-02 1.656283e-01 3.836525e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 36 42 - N_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.673834e-06 ; 0.352447 -3.673834e-06 1.000000e+00 9.999062e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 36 46 - N_Lyso_5 CB_Lyso_6 1 2.007686e-03 1.397019e-05 ; 0.436936 7.213221e-02 8.109565e-01 1.994525e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 47 - N_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.699124e-06 ; 0.352648 -3.699124e-06 3.004525e-04 1.121752e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 48 - N_Lyso_5 C_Lyso_6 1 2.358823e-03 1.184514e-05 ; 0.413816 1.174330e-01 3.539568e-01 3.607661e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 51 - N_Lyso_5 N_Lyso_7 1 3.757402e-03 1.252839e-05 ; 0.386516 2.817215e-01 5.909811e-01 2.468477e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 36 53 - N_Lyso_5 CA_Lyso_7 1 1.245252e-02 1.347388e-04 ; 0.470297 2.877144e-01 4.412151e-01 1.640195e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 36 54 - N_Lyso_5 CB_Lyso_7 1 0.000000e+00 3.754164e-06 ; 0.353082 -3.754164e-06 1.168702e-03 3.197950e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 55 - N_Lyso_5 N_Lyso_8 1 3.618981e-03 1.366773e-05 ; 0.394625 2.395611e-01 1.418375e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 36 61 - N_Lyso_5 CA_Lyso_8 1 1.305179e-02 1.362916e-04 ; 0.467520 3.124721e-01 5.854988e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 36 62 - N_Lyso_5 CB_Lyso_8 1 6.468005e-03 3.114773e-05 ; 0.410938 3.357796e-01 9.212099e-01 7.822500e-06 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 63 - N_Lyso_5 CG_Lyso_8 1 4.526678e-03 2.079705e-05 ; 0.407728 2.463188e-01 1.617560e-01 2.745700e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 64 - N_Lyso_5 CD_Lyso_8 1 3.050205e-03 9.767871e-06 ; 0.383924 2.381213e-01 1.379215e-01 1.290975e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 36 65 - N_Lyso_5 NE_Lyso_8 1 1.195670e-03 2.416369e-06 ; 0.355570 1.479107e-01 2.386722e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 36 66 - N_Lyso_5 CZ_Lyso_8 1 1.760311e-03 3.831169e-06 ; 0.359990 2.022030e-01 6.859634e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 67 - N_Lyso_5 NH1_Lyso_8 1 8.727602e-04 9.699151e-07 ; 0.321840 1.963343e-01 6.119839e-02 3.614700e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 36 68 - N_Lyso_5 NH2_Lyso_8 1 8.727602e-04 9.699151e-07 ; 0.321840 1.963343e-01 6.119839e-02 3.614700e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 36 69 - N_Lyso_5 CD_Lyso_29 1 0.000000e+00 3.750967e-06 ; 0.353057 -3.750967e-06 1.184325e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 36 242 - N_Lyso_5 CE1_Lyso_67 1 0.000000e+00 2.378041e-06 ; 0.339900 -2.378041e-06 2.968500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 525 - N_Lyso_5 CE2_Lyso_67 1 0.000000e+00 2.378041e-06 ; 0.339900 -2.378041e-06 2.968500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 526 - N_Lyso_5 CZ_Lyso_67 1 0.000000e+00 3.372206e-06 ; 0.349939 -3.372206e-06 3.800000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 36 527 - CA_Lyso_5 OE1_Lyso_5 1 0.000000e+00 5.655427e-07 ; 0.301559 -5.655427e-07 9.825432e-01 9.791088e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 37 41 - CA_Lyso_5 OE2_Lyso_5 1 0.000000e+00 5.655427e-07 ; 0.301559 -5.655427e-07 9.825432e-01 9.791088e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 37 42 - CA_Lyso_5 CB_Lyso_6 1 0.000000e+00 5.219840e-05 ; 0.439681 -5.219840e-05 9.999995e-01 9.999983e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 47 - CA_Lyso_5 CG_Lyso_6 1 0.000000e+00 5.402544e-04 ; 0.534216 -5.402544e-04 6.467912e-02 8.588769e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 48 - CA_Lyso_5 C_Lyso_6 1 0.000000e+00 7.904672e-06 ; 0.375685 -7.904672e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 51 - CA_Lyso_5 O_Lyso_6 1 0.000000e+00 2.997822e-05 ; 0.419824 -2.997822e-05 2.771829e-01 6.864733e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 37 52 - CA_Lyso_5 N_Lyso_7 1 0.000000e+00 3.469633e-06 ; 0.350771 -3.469633e-06 9.999998e-01 4.297209e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 53 - CA_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.110889e-05 ; 0.407729 -2.110889e-05 9.999990e-01 3.982542e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 54 - CA_Lyso_5 CB_Lyso_7 1 6.523862e-03 1.463710e-04 ; 0.531078 7.269332e-02 4.036503e-01 9.819935e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 55 - CA_Lyso_5 CG_Lyso_7 1 0.000000e+00 7.098618e-05 ; 0.451091 -7.098618e-05 3.366550e-04 1.721707e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 56 - CA_Lyso_5 C_Lyso_7 1 9.162643e-03 1.044170e-04 ; 0.474379 2.010065e-01 9.360418e-01 1.878412e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 59 - CA_Lyso_5 N_Lyso_8 1 4.281636e-03 1.347973e-05 ; 0.382835 3.399997e-01 9.999934e-01 1.173435e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 61 - CA_Lyso_5 CA_Lyso_8 1 5.889732e-03 3.457357e-05 ; 0.424725 2.508343e-01 9.999977e-01 7.615487e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 62 - CA_Lyso_5 CB_Lyso_8 1 2.016342e-03 4.059843e-06 ; 0.355351 2.503565e-01 1.000000e+00 7.686587e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 63 - CA_Lyso_5 CG_Lyso_8 1 4.000458e-03 1.609230e-05 ; 0.398797 2.486230e-01 9.988830e-01 7.941232e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 64 - CA_Lyso_5 CD_Lyso_8 1 4.770980e-03 2.337791e-05 ; 0.412129 2.434162e-01 8.993520e-01 7.911785e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 65 - CA_Lyso_5 NE_Lyso_8 1 4.107098e-03 1.344741e-05 ; 0.385346 3.135967e-01 5.984445e-01 9.917200e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 66 - CA_Lyso_5 CZ_Lyso_8 1 2.624247e-03 6.610795e-06 ; 0.368871 2.604328e-01 3.434538e-01 2.170237e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 67 - CA_Lyso_5 NH1_Lyso_8 1 1.419838e-03 2.100031e-06 ; 0.337545 2.399892e-01 2.396171e-01 2.253220e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 68 - CA_Lyso_5 NH2_Lyso_8 1 1.419838e-03 2.100031e-06 ; 0.337545 2.399892e-01 2.396171e-01 2.253220e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 69 - CA_Lyso_5 C_Lyso_8 1 1.616936e-02 1.979178e-04 ; 0.480063 3.302487e-01 8.272750e-01 2.909975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 70 - CA_Lyso_5 N_Lyso_9 1 1.133835e-02 9.625627e-05 ; 0.451662 3.338959e-01 8.880768e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 37 72 - CA_Lyso_5 CA_Lyso_9 1 3.708335e-02 1.042919e-03 ; 0.551457 3.296455e-01 8.176287e-01 2.122250e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 73 - CA_Lyso_5 CB_Lyso_9 1 3.118471e-02 7.264009e-04 ; 0.534407 3.346933e-01 9.019548e-01 5.563350e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 74 - CA_Lyso_5 CG1_Lyso_9 1 1.857810e-02 2.571830e-04 ; 0.490012 3.355062e-01 9.163247e-01 1.256585e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 37 75 - CA_Lyso_5 CG2_Lyso_9 1 0.000000e+00 2.749465e-05 ; 0.416809 -2.749465e-05 4.723700e-04 5.516350e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 37 76 - CA_Lyso_5 CD_Lyso_9 1 1.311059e-02 1.483451e-04 ; 0.473815 2.896751e-01 6.689776e-01 2.393862e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 37 77 - CA_Lyso_5 CG_Lyso_13 1 0.000000e+00 1.563074e-04 ; 0.481761 -1.563074e-04 1.425000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 37 104 - CA_Lyso_5 CD1_Lyso_13 1 0.000000e+00 5.641518e-05 ; 0.442537 -5.641518e-05 1.500000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 37 105 - CA_Lyso_5 CD_Lyso_29 1 1.147079e-02 2.321417e-04 ; 0.522027 1.417011e-01 2.115248e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 37 242 - CA_Lyso_5 NZ_Lyso_60 1 0.000000e+00 1.464856e-05 ; 0.395503 -1.464856e-05 5.969425e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 37 468 - CA_Lyso_5 CE1_Lyso_67 1 0.000000e+00 1.840097e-05 ; 0.403091 -1.840097e-05 8.952250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 525 - CA_Lyso_5 CE2_Lyso_67 1 0.000000e+00 1.840097e-05 ; 0.403091 -1.840097e-05 8.952250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 526 - CA_Lyso_5 CZ_Lyso_67 1 0.000000e+00 2.118801e-05 ; 0.407857 -2.118801e-05 2.181750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 37 527 - CA_Lyso_5 CH2_Lyso_158 1 0.000000e+00 2.094604e-05 ; 0.407466 -2.094604e-05 2.051750e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 37 1247 - CA_Lyso_5 CB_Lyso_161 1 0.000000e+00 5.113106e-05 ; 0.438925 -5.113106e-05 2.019250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 37 1265 - CA_Lyso_5 CD1_Lyso_161 1 0.000000e+00 2.711845e-05 ; 0.416331 -2.711845e-05 8.525000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 37 1267 - CA_Lyso_5 CD2_Lyso_161 1 0.000000e+00 2.711845e-05 ; 0.416331 -2.711845e-05 8.525000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 37 1268 - CA_Lyso_5 CB_Lyso_162 1 0.000000e+00 4.684336e-05 ; 0.435733 -4.684336e-05 4.999000e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 37 1277 - CA_Lyso_5 CG_Lyso_162 1 0.000000e+00 4.356225e-05 ; 0.433104 -4.356225e-05 1.000350e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 37 1278 - CA_Lyso_5 CD_Lyso_162 1 0.000000e+00 3.625725e-05 ; 0.426530 -3.625725e-05 4.686950e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 37 1279 - CA_Lyso_5 CE_Lyso_162 1 9.362474e-02 1.785979e-03 ; 0.516909 1.227001e+00 1.877714e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 37 1280 - CA_Lyso_5 NZ_Lyso_162 1 1.367969e-02 1.454616e-04 ; 0.468934 3.216207e-01 2.466380e-03 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 37 1281 - CB_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.406639e-05 ; 0.424320 -3.406639e-05 9.999984e-01 9.999934e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 38 46 - CB_Lyso_5 CB_Lyso_6 1 0.000000e+00 2.340758e-05 ; 0.411257 -2.340758e-05 8.434164e-01 5.185333e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 47 - CB_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.568647e-05 ; 0.397765 -1.568647e-05 1.148287e-03 1.424236e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 48 - CB_Lyso_5 C_Lyso_6 1 0.000000e+00 9.030830e-05 ; 0.460233 -9.030830e-05 3.096007e-02 5.696352e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 38 51 - CB_Lyso_5 N_Lyso_7 1 0.000000e+00 6.794405e-06 ; 0.370976 -6.794405e-06 1.540000e-06 8.926334e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 38 53 - CB_Lyso_5 N_Lyso_8 1 0.000000e+00 4.079566e-06 ; 0.355537 -4.079566e-06 6.509375e-04 1.287050e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 38 61 - CB_Lyso_5 CA_Lyso_8 1 1.670252e-02 3.477143e-04 ; 0.524493 2.005772e-01 5.061699e-01 1.024276e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 38 62 - CB_Lyso_5 CB_Lyso_8 1 7.717490e-03 6.536997e-05 ; 0.451492 2.277791e-01 9.032036e-01 1.076927e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 63 - CB_Lyso_5 CG_Lyso_8 1 5.881127e-03 5.547296e-05 ; 0.459660 1.558762e-01 2.021071e-01 9.754467e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 64 - CB_Lyso_5 CD_Lyso_8 1 5.666185e-03 4.708817e-05 ; 0.450060 1.704550e-01 2.885977e-01 1.049052e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 65 - CB_Lyso_5 NE_Lyso_8 1 3.024070e-03 1.110594e-05 ; 0.392790 2.058584e-01 1.832206e-01 3.345767e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 38 66 - CB_Lyso_5 CZ_Lyso_8 1 2.508023e-03 6.879671e-06 ; 0.374144 2.285785e-01 2.655317e-01 3.117210e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 38 67 - CB_Lyso_5 NH1_Lyso_8 1 1.304039e-03 2.086442e-06 ; 0.341995 2.037580e-01 2.208591e-01 4.201207e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 38 68 - CB_Lyso_5 NH2_Lyso_8 1 1.304039e-03 2.086442e-06 ; 0.341995 2.037580e-01 2.208591e-01 4.201207e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 38 69 - CB_Lyso_5 CA_Lyso_9 1 0.000000e+00 5.601437e-05 ; 0.442274 -5.601437e-05 8.800000e-06 2.787625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 38 73 - CB_Lyso_5 CB_Lyso_9 1 1.604845e-02 3.805563e-04 ; 0.535999 1.691949e-01 3.610329e-02 1.321840e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 38 74 - CB_Lyso_5 CG1_Lyso_9 1 1.396200e-02 1.879621e-04 ; 0.487739 2.592778e-01 3.536726e-01 2.285570e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 75 - CB_Lyso_5 CD_Lyso_9 1 9.254011e-03 8.063867e-05 ; 0.453630 2.654952e-01 4.990656e-01 2.857887e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 38 77 - CB_Lyso_5 CE_Lyso_60 1 0.000000e+00 2.124314e-05 ; 0.407945 -2.124314e-05 1.120025e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 38 467 - CB_Lyso_5 NZ_Lyso_60 1 0.000000e+00 8.837774e-06 ; 0.379194 -8.837774e-06 9.813000e-05 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 38 468 - CB_Lyso_5 CB_Lyso_161 1 0.000000e+00 4.017916e-05 ; 0.430196 -4.017916e-05 2.500000e-08 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 38 1265 - CB_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.685164e-05 ; 0.435740 -4.685164e-05 4.990250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 38 1276 - CB_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.162339e-05 ; 0.408549 -2.162339e-05 8.105250e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 38 1277 - CB_Lyso_5 CG_Lyso_162 1 0.000000e+00 1.742250e-05 ; 0.401260 -1.742250e-05 5.053500e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 38 1278 - CB_Lyso_5 CD_Lyso_162 1 2.426747e-02 2.213552e-04 ; 0.457100 6.651189e-01 5.327512e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 38 1279 - CB_Lyso_5 CE_Lyso_162 1 5.974691e-02 4.485637e-04 ; 0.442505 1.989513e+00 1.037738e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 38 1280 - CB_Lyso_5 NZ_Lyso_162 1 2.603545e-02 1.181877e-04 ; 0.406913 1.433831e+00 2.985520e-02 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 38 1281 - CG_Lyso_5 O_Lyso_5 1 0.000000e+00 2.611026e-06 ; 0.342558 -2.611026e-06 9.973430e-01 9.702215e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 39 44 - CG_Lyso_5 N_Lyso_6 1 0.000000e+00 2.046457e-05 ; 0.406678 -2.046457e-05 9.992849e-01 9.923353e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 45 - CG_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.123819e-05 ; 0.456191 -8.123819e-05 6.892131e-01 8.191749e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 39 46 - CG_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.146382e-05 ; 0.387505 -1.146382e-05 3.637377e-03 1.483026e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 47 - CG_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.589394e-05 ; 0.426172 -3.589394e-05 9.375000e-07 6.256291e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 48 - CG_Lyso_5 C_Lyso_6 1 0.000000e+00 1.607223e-05 ; 0.398572 -1.607223e-05 5.750000e-08 2.687496e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 39 51 - CG_Lyso_5 N_Lyso_8 1 0.000000e+00 6.618086e-06 ; 0.370164 -6.618086e-06 1.751500e-05 3.478132e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 61 - CG_Lyso_5 CA_Lyso_8 1 1.199652e-02 2.318022e-04 ; 0.518017 1.552148e-01 2.597657e-01 1.269957e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 39 62 - CG_Lyso_5 CB_Lyso_8 1 7.089464e-03 5.512111e-05 ; 0.445093 2.279548e-01 7.153538e-01 8.500357e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 63 - CG_Lyso_5 CG_Lyso_8 1 5.357018e-03 4.477966e-05 ; 0.450498 1.602158e-01 2.628393e-01 1.165907e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 64 - CG_Lyso_5 CD_Lyso_8 1 4.676997e-03 2.920531e-05 ; 0.429124 1.872460e-01 4.256757e-01 1.116304e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 65 - CG_Lyso_5 NE_Lyso_8 1 3.454324e-03 1.187143e-05 ; 0.388469 2.512830e-01 4.794004e-01 3.619162e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 66 - CG_Lyso_5 CZ_Lyso_8 1 2.244177e-03 5.206066e-06 ; 0.363839 2.418492e-01 4.338223e-01 3.934502e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 39 67 - CG_Lyso_5 NH1_Lyso_8 1 1.261998e-03 1.706246e-06 ; 0.332530 2.333544e-01 4.127710e-01 4.415972e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 68 - CG_Lyso_5 NH2_Lyso_8 1 1.261998e-03 1.706246e-06 ; 0.332530 2.333544e-01 4.127710e-01 4.415972e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 69 - CG_Lyso_5 C_Lyso_8 1 0.000000e+00 7.286637e-06 ; 0.373145 -7.286637e-06 4.975375e-04 9.827550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 39 70 - CG_Lyso_5 N_Lyso_9 1 2.348259e-03 1.837705e-05 ; 0.445576 7.501636e-02 5.783720e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 39 72 - CG_Lyso_5 CA_Lyso_9 1 1.919168e-02 4.339416e-04 ; 0.531765 2.121947e-01 8.330703e-02 1.105987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 39 73 - CG_Lyso_5 CB_Lyso_9 1 1.739553e-02 2.824082e-04 ; 0.503199 2.678786e-01 3.978045e-01 2.174847e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 39 74 - CG_Lyso_5 CG1_Lyso_9 1 4.691057e-03 2.093530e-05 ; 0.405759 2.627860e-01 4.803945e-01 2.899777e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 75 - CG_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.554561e-05 ; 0.397467 -1.554561e-05 1.984850e-04 2.000580e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 39 76 - CG_Lyso_5 CD_Lyso_9 1 2.042361e-03 4.507431e-06 ; 0.360827 2.313533e-01 4.652168e-01 5.174535e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 39 77 - CG_Lyso_5 CG_Lyso_60 1 0.000000e+00 2.265246e-05 ; 0.410134 -2.265246e-05 6.125250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 465 - CG_Lyso_5 CD_Lyso_60 1 0.000000e+00 1.737025e-05 ; 0.401160 -1.737025e-05 5.881700e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 466 - CG_Lyso_5 CE_Lyso_60 1 4.308873e-03 3.836143e-05 ; 0.455255 1.209965e-01 1.414198e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 39 467 - CG_Lyso_5 NZ_Lyso_60 1 2.312866e-03 1.094953e-05 ; 0.409771 1.221365e-01 1.445898e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 39 468 - CG_Lyso_5 CD_Lyso_64 1 0.000000e+00 1.189687e-05 ; 0.388704 -1.189687e-05 4.045000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 39 497 - CG_Lyso_5 OE1_Lyso_64 1 0.000000e+00 2.428138e-06 ; 0.340491 -2.428138e-06 5.334250e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 39 498 - CG_Lyso_5 OE2_Lyso_64 1 0.000000e+00 2.428138e-06 ; 0.340491 -2.428138e-06 5.334250e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 39 499 - CG_Lyso_5 CA_Lyso_161 1 0.000000e+00 4.644066e-05 ; 0.435420 -4.644066e-05 5.443250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 39 1264 - CG_Lyso_5 CB_Lyso_161 1 0.000000e+00 1.579753e-05 ; 0.397999 -1.579753e-05 1.025755e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 39 1265 - CG_Lyso_5 O_Lyso_161 1 0.000000e+00 2.608660e-06 ; 0.342532 -2.608660e-06 1.657725e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 39 1274 - CG_Lyso_5 CA_Lyso_162 1 0.000000e+00 3.882637e-05 ; 0.428970 -3.882637e-05 2.722675e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 39 1276 - CG_Lyso_5 CG_Lyso_162 1 6.790793e-02 8.500472e-04 ; 0.481859 1.356244e+00 2.508845e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 39 1278 - CG_Lyso_5 CD_Lyso_162 1 4.997498e-02 3.497052e-04 ; 0.437346 1.785431e+00 6.567101e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 39 1279 - CG_Lyso_5 CE_Lyso_162 1 1.450478e-02 2.424140e-05 ; 0.344488 2.169724e+00 1.554389e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 39 1280 - CG_Lyso_5 NZ_Lyso_162 1 1.646541e-02 3.145265e-05 ; 0.352247 2.154905e+00 1.503593e-01 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 39 1281 - CG_Lyso_5 C_Lyso_162 1 0.000000e+00 8.773990e-06 ; 0.378966 -8.773990e-06 8.986750e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 39 1282 - CG_Lyso_5 O1_Lyso_162 1 0.000000e+00 2.474882e-06 ; 0.341033 -2.474882e-06 3.709250e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 39 1283 - CG_Lyso_5 O2_Lyso_162 1 0.000000e+00 2.474882e-06 ; 0.341033 -2.474882e-06 3.709250e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 39 1284 - CD_Lyso_5 C_Lyso_5 1 0.000000e+00 2.443765e-06 ; 0.340673 -2.443765e-06 7.900015e-01 7.151143e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 40 43 - CD_Lyso_5 O_Lyso_5 1 0.000000e+00 4.162238e-07 ; 0.293953 -4.162238e-07 2.114581e-01 1.130794e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 40 44 - CD_Lyso_5 N_Lyso_6 1 0.000000e+00 2.275844e-05 ; 0.410294 -2.275844e-05 1.005875e-02 1.059507e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 40 45 - CD_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.674440e-06 ; 0.378605 -8.674440e-06 1.666460e-03 6.986597e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 40 46 - CD_Lyso_5 CA_Lyso_8 1 5.593053e-03 7.254460e-05 ; 0.484722 1.078035e-01 6.002266e-02 7.377555e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 40 62 - CD_Lyso_5 CB_Lyso_8 1 3.725638e-03 1.607284e-05 ; 0.403474 2.158981e-01 3.581912e-01 5.380850e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 63 - CD_Lyso_5 CG_Lyso_8 1 4.232984e-03 2.472370e-05 ; 0.424370 1.811840e-01 2.658929e-01 7.845200e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 64 - CD_Lyso_5 CD_Lyso_8 1 2.224201e-03 6.546998e-06 ; 0.378569 1.889060e-01 3.852095e-01 9.780962e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 65 - CD_Lyso_5 NE_Lyso_8 1 8.463309e-04 7.425212e-07 ; 0.309406 2.411635e-01 3.653057e-01 3.357575e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 40 66 - CD_Lyso_5 CZ_Lyso_8 1 1.923484e-03 3.792887e-06 ; 0.354117 2.438637e-01 5.286425e-01 4.610282e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 40 67 - CD_Lyso_5 NH1_Lyso_8 1 6.149629e-04 4.477442e-07 ; 0.299937 2.111582e-01 3.318862e-01 5.467060e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 40 68 - CD_Lyso_5 NH2_Lyso_8 1 6.149629e-04 4.477442e-07 ; 0.299937 2.111582e-01 3.318862e-01 5.467060e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 40 69 - CD_Lyso_5 C_Lyso_8 1 0.000000e+00 3.947291e-06 ; 0.354562 -3.947291e-06 4.349250e-05 2.788250e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 40 70 - CD_Lyso_5 N_Lyso_9 1 0.000000e+00 1.775359e-06 ; 0.331722 -1.775359e-06 4.168325e-04 1.131325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 40 72 - CD_Lyso_5 CB_Lyso_9 1 6.898265e-03 9.085712e-05 ; 0.485963 1.309365e-01 3.649735e-02 2.860880e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 40 74 - CD_Lyso_5 CG1_Lyso_9 1 3.634525e-03 1.633056e-05 ; 0.406218 2.022248e-01 2.221427e-01 4.353510e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 75 - CD_Lyso_5 CD_Lyso_9 1 3.277656e-03 1.194856e-05 ; 0.392306 2.247767e-01 3.474216e-01 4.391500e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 40 77 - CD_Lyso_5 CG_Lyso_60 1 0.000000e+00 8.079360e-06 ; 0.376370 -8.079360e-06 2.175050e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 465 - CD_Lyso_5 CE_Lyso_60 1 1.487089e-03 3.769232e-06 ; 0.369249 1.466766e-01 2.330127e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 40 467 - CD_Lyso_5 NZ_Lyso_60 1 3.978971e-04 2.953493e-07 ; 0.300904 1.340125e-01 1.821509e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 40 468 - CD_Lyso_5 CA_Lyso_162 1 0.000000e+00 2.016342e-05 ; 0.406175 -2.016342e-05 3.071000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 40 1276 - CD_Lyso_5 CB_Lyso_162 1 0.000000e+00 8.028022e-06 ; 0.376170 -8.028022e-06 1.984400e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 40 1277 - CD_Lyso_5 CG_Lyso_162 1 2.754720e-02 2.171567e-04 ; 0.446118 8.736182e-01 8.502377e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 40 1278 - CD_Lyso_5 CD_Lyso_162 1 2.647189e-02 9.324078e-05 ; 0.390065 1.878901e+00 8.098144e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 40 1279 - CD_Lyso_5 CE_Lyso_162 1 1.080979e-02 1.349197e-05 ; 0.328128 2.165205e+00 1.538718e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 40 1280 - CD_Lyso_5 NZ_Lyso_162 1 6.258775e-03 4.532034e-06 ; 0.299664 2.160855e+00 1.523784e-01 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 40 1281 - CD_Lyso_5 O1_Lyso_162 1 0.000000e+00 1.101562e-06 ; 0.318787 -1.101562e-06 1.559750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 40 1283 - CD_Lyso_5 O2_Lyso_162 1 0.000000e+00 1.101562e-06 ; 0.318787 -1.101562e-06 1.559750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 40 1284 - OE1_Lyso_5 OE1_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 41 - OE1_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 42 - OE1_Lyso_5 C_Lyso_5 1 5.438930e-04 9.150313e-07 ; 0.344869 8.082226e-02 1.868786e-01 3.881627e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 41 43 - OE1_Lyso_5 O_Lyso_5 1 0.000000e+00 2.450058e-06 ; 0.340746 -2.450058e-06 2.715701e-01 1.091001e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 41 44 - OE1_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 52 - OE1_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 60 - OE1_Lyso_5 CA_Lyso_8 1 3.609136e-03 2.217044e-05 ; 0.427952 1.468832e-01 6.361383e-02 3.656952e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 41 62 - OE1_Lyso_5 CB_Lyso_8 1 8.008513e-04 7.913861e-07 ; 0.315602 2.026074e-01 1.997766e-01 3.886157e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 63 - OE1_Lyso_5 CG_Lyso_8 1 1.067370e-03 1.476361e-06 ; 0.333795 1.929202e-01 1.907229e-01 4.479067e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 64 - OE1_Lyso_5 CD_Lyso_8 1 7.102192e-04 6.816146e-07 ; 0.314069 1.850061e-01 2.409189e-01 6.599190e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 65 - OE1_Lyso_5 NE_Lyso_8 1 1.909368e-04 3.860816e-08 ; 0.242269 2.360697e-01 3.283505e-01 3.332142e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 41 66 - OE1_Lyso_5 CZ_Lyso_8 1 6.689432e-04 4.795776e-07 ; 0.299166 2.332704e-01 3.614235e-01 3.872960e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 41 67 - OE1_Lyso_5 NH1_Lyso_8 1 1.749879e-04 3.729790e-08 ; 0.244406 2.052446e-01 2.376984e-01 4.392695e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 41 68 - OE1_Lyso_5 NH2_Lyso_8 1 1.749879e-04 3.729790e-08 ; 0.244406 2.052446e-01 2.376984e-01 4.392695e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 41 69 - OE1_Lyso_5 C_Lyso_8 1 0.000000e+00 1.068211e-06 ; 0.317971 -1.068211e-06 2.618500e-05 2.404875e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 41 70 - OE1_Lyso_5 O_Lyso_8 1 0.000000e+00 5.148699e-06 ; 0.362500 -5.148699e-06 1.120000e-06 1.842853e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 41 71 - OE1_Lyso_5 N_Lyso_9 1 0.000000e+00 5.897174e-07 ; 0.302613 -5.897174e-07 4.381250e-05 2.492625e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 41 72 - OE1_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.513361e-06 ; 0.358543 -4.513361e-06 1.398350e-04 5.383025e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 41 73 - OE1_Lyso_5 CG1_Lyso_9 1 1.316214e-03 2.475937e-06 ; 0.351346 1.749256e-01 6.640178e-02 2.212732e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 75 - OE1_Lyso_5 CD_Lyso_9 1 1.107429e-03 1.791540e-06 ; 0.342625 1.711376e-01 1.144344e-01 4.104835e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 41 77 - OE1_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 79 - OE1_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 84 - OE1_Lyso_5 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 85 - OE1_Lyso_5 O_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 87 - OE1_Lyso_5 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 93 - OE1_Lyso_5 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 94 - OE1_Lyso_5 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 96 - OE1_Lyso_5 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 100 - OE1_Lyso_5 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 108 - OE1_Lyso_5 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 119 - OE1_Lyso_5 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 127 - OE1_Lyso_5 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 136 - OE1_Lyso_5 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 144 - OE1_Lyso_5 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 156 - OE1_Lyso_5 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 165 - OE1_Lyso_5 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 170 - OE1_Lyso_5 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 171 - OE1_Lyso_5 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 173 - OE1_Lyso_5 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 180 - OE1_Lyso_5 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 186 - OE1_Lyso_5 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 187 - OE1_Lyso_5 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 189 - OE1_Lyso_5 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 193 - OE1_Lyso_5 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 205 - OE1_Lyso_5 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 217 - OE1_Lyso_5 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 224 - OE1_Lyso_5 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 232 - OE1_Lyso_5 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 236 - OE1_Lyso_5 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 244 - OE1_Lyso_5 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 248 - OE1_Lyso_5 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 258 - OE1_Lyso_5 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 266 - OE1_Lyso_5 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 274 - OE1_Lyso_5 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 281 - OE1_Lyso_5 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 290 - OE1_Lyso_5 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 296 - OE1_Lyso_5 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 303 - OE1_Lyso_5 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 309 - OE1_Lyso_5 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 317 - OE1_Lyso_5 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 322 - OE1_Lyso_5 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 325 - OE1_Lyso_5 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 330 - OE1_Lyso_5 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 335 - OE1_Lyso_5 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 344 - OE1_Lyso_5 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 350 - OE1_Lyso_5 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 356 - OE1_Lyso_5 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 357 - OE1_Lyso_5 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 359 - OE1_Lyso_5 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 367 - OE1_Lyso_5 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 372 - OE1_Lyso_5 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 373 - OE1_Lyso_5 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 375 - OE1_Lyso_5 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 384 - OE1_Lyso_5 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 389 - OE1_Lyso_5 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 397 - OE1_Lyso_5 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 401 - OE1_Lyso_5 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 412 - OE1_Lyso_5 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 417 - OE1_Lyso_5 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 420 - OE1_Lyso_5 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 427 - OE1_Lyso_5 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 432 - OE1_Lyso_5 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 435 - OE1_Lyso_5 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 439 - OE1_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 446 - OE1_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 454 - OE1_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 461 - OE1_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.894788e-06 ; 0.333526 -1.894788e-06 4.630600e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 465 - OE1_Lyso_5 CD_Lyso_60 1 6.635746e-04 1.231165e-06 ; 0.350540 8.941353e-02 7.652295e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 466 - OE1_Lyso_5 CE_Lyso_60 1 4.306199e-04 3.216712e-07 ; 0.301222 1.441173e-01 2.217002e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 41 467 - OE1_Lyso_5 NZ_Lyso_60 1 8.441401e-05 1.248664e-08 ; 0.229970 1.426669e-01 2.155351e-02 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 41 468 - OE1_Lyso_5 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 470 - OE1_Lyso_5 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 475 - OE1_Lyso_5 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 476 - OE1_Lyso_5 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 478 - OE1_Lyso_5 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 484 - OE1_Lyso_5 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 485 - OE1_Lyso_5 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 487 - OE1_Lyso_5 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 492 - OE1_Lyso_5 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 498 - OE1_Lyso_5 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 499 - OE1_Lyso_5 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 501 - OE1_Lyso_5 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 510 - OE1_Lyso_5 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 518 - OE1_Lyso_5 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 529 - OE1_Lyso_5 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 534 - OE1_Lyso_5 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 537 - OE1_Lyso_5 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 543 - OE1_Lyso_5 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 546 - OE1_Lyso_5 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 551 - OE1_Lyso_5 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 552 - OE1_Lyso_5 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 554 - OE1_Lyso_5 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 561 - OE1_Lyso_5 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 566 - OE1_Lyso_5 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 567 - OE1_Lyso_5 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 569 - OE1_Lyso_5 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 574 - OE1_Lyso_5 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 579 - OE1_Lyso_5 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 586 - OE1_Lyso_5 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 597 - OE1_Lyso_5 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 601 - OE1_Lyso_5 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 609 - OE1_Lyso_5 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 617 - OE1_Lyso_5 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 628 - OE1_Lyso_5 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 633 - OE1_Lyso_5 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 636 - OE1_Lyso_5 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 641 - OE1_Lyso_5 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 650 - OE1_Lyso_5 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 658 - OE1_Lyso_5 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 667 - OE1_Lyso_5 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 674 - OE1_Lyso_5 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 681 - OE1_Lyso_5 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 693 - OE1_Lyso_5 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 698 - OE1_Lyso_5 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 699 - OE1_Lyso_5 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 701 - OE1_Lyso_5 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 707 - OE1_Lyso_5 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 715 - OE1_Lyso_5 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 720 - OE1_Lyso_5 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 721 - OE1_Lyso_5 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 723 - OE1_Lyso_5 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 728 - OE1_Lyso_5 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 735 - OE1_Lyso_5 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 746 - OE1_Lyso_5 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 757 - OE1_Lyso_5 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 762 - OE1_Lyso_5 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 767 - OE1_Lyso_5 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 772 - OE1_Lyso_5 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 780 - OE1_Lyso_5 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 785 - OE1_Lyso_5 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 788 - OE1_Lyso_5 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 796 - OE1_Lyso_5 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 803 - OE1_Lyso_5 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 814 - OE1_Lyso_5 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 820 - OE1_Lyso_5 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 823 - OE1_Lyso_5 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 831 - OE1_Lyso_5 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 835 - OE1_Lyso_5 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 841 - OE1_Lyso_5 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 842 - OE1_Lyso_5 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 844 - OE1_Lyso_5 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 851 - OE1_Lyso_5 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 855 - OE1_Lyso_5 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 862 - OE1_Lyso_5 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 867 - OE1_Lyso_5 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 871 - OE1_Lyso_5 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 882 - OE1_Lyso_5 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 889 - OE1_Lyso_5 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 894 - OE1_Lyso_5 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 897 - OE1_Lyso_5 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 903 - OE1_Lyso_5 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 911 - OE1_Lyso_5 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 922 - OE1_Lyso_5 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 930 - OE1_Lyso_5 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 938 - OE1_Lyso_5 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 944 - OE1_Lyso_5 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 947 - OE1_Lyso_5 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 953 - OE1_Lyso_5 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 956 - OE1_Lyso_5 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 965 - OE1_Lyso_5 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 976 - OE1_Lyso_5 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 990 - OE1_Lyso_5 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 995 - OE1_Lyso_5 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 996 - OE1_Lyso_5 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 998 - OE1_Lyso_5 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 1004 - OE1_Lyso_5 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 1005 - OE1_Lyso_5 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1007 - OE1_Lyso_5 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1012 - OE1_Lyso_5 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1017 - OE1_Lyso_5 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1024 - OE1_Lyso_5 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1029 - OE1_Lyso_5 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1032 - OE1_Lyso_5 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1040 - OE1_Lyso_5 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1045 - OE1_Lyso_5 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1054 - OE1_Lyso_5 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1060 - OE1_Lyso_5 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1071 - OE1_Lyso_5 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1085 - OE1_Lyso_5 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1097 - OE1_Lyso_5 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1102 - OE1_Lyso_5 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1105 - OE1_Lyso_5 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1111 - OE1_Lyso_5 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1114 - OE1_Lyso_5 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1121 - OE1_Lyso_5 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1128 - OE1_Lyso_5 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1133 - OE1_Lyso_5 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1136 - OE1_Lyso_5 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1147 - OE1_Lyso_5 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1152 - OE1_Lyso_5 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1161 - OE1_Lyso_5 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1172 - OE1_Lyso_5 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1179 - OE1_Lyso_5 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1187 - OE1_Lyso_5 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1194 - OE1_Lyso_5 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1201 - OE1_Lyso_5 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1206 - OE1_Lyso_5 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1217 - OE1_Lyso_5 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1224 - OE1_Lyso_5 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1228 - OE1_Lyso_5 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1235 - OE1_Lyso_5 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1249 - OE1_Lyso_5 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 1254 - OE1_Lyso_5 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 41 1255 - OE1_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1257 - OE1_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 41 1262 - OE1_Lyso_5 CB_Lyso_161 1 0.000000e+00 3.485688e-06 ; 0.350906 -3.485688e-06 5.750000e-07 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 41 1265 - OE1_Lyso_5 O_Lyso_161 1 8.124173e-03 3.570375e-05 ; 0.404721 4.621517e-01 3.379832e-03 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 41 1274 - OE1_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.753059e-06 ; 0.360093 -4.753059e-06 7.422000e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 41 1276 - OE1_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.527457e-06 ; 0.341631 -2.527457e-06 2.986500e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 41 1277 - OE1_Lyso_5 CG_Lyso_162 1 4.355723e-03 1.637410e-05 ; 0.394321 2.896696e-01 2.295880e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 41 1278 - OE1_Lyso_5 CD_Lyso_162 1 8.448357e-03 1.105857e-05 ; 0.330741 1.613562e+00 4.467084e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 41 1279 - OE1_Lyso_5 CE_Lyso_162 1 4.991361e-03 3.012475e-06 ; 0.290704 2.067543e+00 1.236136e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 41 1280 - OE1_Lyso_5 NZ_Lyso_162 1 1.113496e-03 1.487491e-07 ; 0.226097 2.083834e+00 1.282119e-01 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 41 1281 - OE1_Lyso_5 C_Lyso_162 1 0.000000e+00 9.709624e-07 ; 0.315452 -9.709624e-07 5.793750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 41 1282 - OE1_Lyso_5 O1_Lyso_162 1 5.665796e-03 1.528914e-05 ; 0.373124 5.249028e-01 3.890415e-03 0.000000e+00 0.001403 0.001199 1.965819e-06 0.485099 True md_ensemble 41 1283 - OE1_Lyso_5 O2_Lyso_162 1 5.665796e-03 1.528914e-05 ; 0.373124 5.249028e-01 3.890415e-03 0.000000e+00 0.001403 0.001199 1.965819e-06 0.485099 True md_ensemble 41 1284 - OE2_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 42 - OE2_Lyso_5 C_Lyso_5 1 5.438930e-04 9.150313e-07 ; 0.344869 8.082226e-02 1.868786e-01 3.881627e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 42 43 - OE2_Lyso_5 O_Lyso_5 1 0.000000e+00 2.450058e-06 ; 0.340746 -2.450058e-06 2.715701e-01 1.091001e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 42 44 - OE2_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 52 - OE2_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 60 - OE2_Lyso_5 CA_Lyso_8 1 3.609136e-03 2.217044e-05 ; 0.427952 1.468832e-01 6.361383e-02 3.656952e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 42 62 - OE2_Lyso_5 CB_Lyso_8 1 8.008513e-04 7.913861e-07 ; 0.315602 2.026074e-01 1.997766e-01 3.886157e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 63 - OE2_Lyso_5 CG_Lyso_8 1 1.067370e-03 1.476361e-06 ; 0.333795 1.929202e-01 1.907229e-01 4.479067e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 64 - OE2_Lyso_5 CD_Lyso_8 1 7.102192e-04 6.816146e-07 ; 0.314069 1.850061e-01 2.409189e-01 6.599190e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 65 - OE2_Lyso_5 NE_Lyso_8 1 1.909368e-04 3.860816e-08 ; 0.242269 2.360697e-01 3.283505e-01 3.332142e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 42 66 - OE2_Lyso_5 CZ_Lyso_8 1 6.689432e-04 4.795776e-07 ; 0.299166 2.332704e-01 3.614235e-01 3.872960e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 42 67 - OE2_Lyso_5 NH1_Lyso_8 1 1.749879e-04 3.729790e-08 ; 0.244406 2.052446e-01 2.376984e-01 4.392695e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 42 68 - OE2_Lyso_5 NH2_Lyso_8 1 1.749879e-04 3.729790e-08 ; 0.244406 2.052446e-01 2.376984e-01 4.392695e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 42 69 - OE2_Lyso_5 C_Lyso_8 1 0.000000e+00 1.068211e-06 ; 0.317971 -1.068211e-06 2.618500e-05 2.404875e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 42 70 - OE2_Lyso_5 O_Lyso_8 1 0.000000e+00 5.148699e-06 ; 0.362500 -5.148699e-06 1.120000e-06 1.842853e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 42 71 - OE2_Lyso_5 N_Lyso_9 1 0.000000e+00 5.897174e-07 ; 0.302613 -5.897174e-07 4.381250e-05 2.492625e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 42 72 - OE2_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.513361e-06 ; 0.358543 -4.513361e-06 1.398350e-04 5.383025e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 42 73 - OE2_Lyso_5 CG1_Lyso_9 1 1.316214e-03 2.475937e-06 ; 0.351346 1.749256e-01 6.640178e-02 2.212732e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 75 - OE2_Lyso_5 CD_Lyso_9 1 1.107429e-03 1.791540e-06 ; 0.342625 1.711376e-01 1.144344e-01 4.104835e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 42 77 - OE2_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 79 - OE2_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 84 - OE2_Lyso_5 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 85 - OE2_Lyso_5 O_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 87 - OE2_Lyso_5 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 93 - OE2_Lyso_5 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 94 - OE2_Lyso_5 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 96 - OE2_Lyso_5 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 100 - OE2_Lyso_5 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 108 - OE2_Lyso_5 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 119 - OE2_Lyso_5 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 127 - OE2_Lyso_5 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 136 - OE2_Lyso_5 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 144 - OE2_Lyso_5 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 156 - OE2_Lyso_5 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 165 - OE2_Lyso_5 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 170 - OE2_Lyso_5 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 171 - OE2_Lyso_5 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 173 - OE2_Lyso_5 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 180 - OE2_Lyso_5 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 186 - OE2_Lyso_5 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 187 - OE2_Lyso_5 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 189 - OE2_Lyso_5 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 193 - OE2_Lyso_5 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 205 - OE2_Lyso_5 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 217 - OE2_Lyso_5 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 224 - OE2_Lyso_5 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 232 - OE2_Lyso_5 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 236 - OE2_Lyso_5 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 244 - OE2_Lyso_5 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 248 - OE2_Lyso_5 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 258 - OE2_Lyso_5 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 266 - OE2_Lyso_5 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 274 - OE2_Lyso_5 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 281 - OE2_Lyso_5 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 290 - OE2_Lyso_5 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 296 - OE2_Lyso_5 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 303 - OE2_Lyso_5 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 309 - OE2_Lyso_5 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 317 - OE2_Lyso_5 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 322 - OE2_Lyso_5 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 325 - OE2_Lyso_5 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 330 - OE2_Lyso_5 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 335 - OE2_Lyso_5 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 344 - OE2_Lyso_5 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 350 - OE2_Lyso_5 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 356 - OE2_Lyso_5 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 357 - OE2_Lyso_5 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 359 - OE2_Lyso_5 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 367 - OE2_Lyso_5 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 372 - OE2_Lyso_5 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 373 - OE2_Lyso_5 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 375 - OE2_Lyso_5 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 384 - OE2_Lyso_5 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 389 - OE2_Lyso_5 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 397 - OE2_Lyso_5 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 401 - OE2_Lyso_5 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 412 - OE2_Lyso_5 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 417 - OE2_Lyso_5 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 420 - OE2_Lyso_5 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 427 - OE2_Lyso_5 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 432 - OE2_Lyso_5 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 435 - OE2_Lyso_5 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 439 - OE2_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 446 - OE2_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 454 - OE2_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 461 - OE2_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.894788e-06 ; 0.333526 -1.894788e-06 4.630600e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 465 - OE2_Lyso_5 CD_Lyso_60 1 6.635746e-04 1.231165e-06 ; 0.350540 8.941353e-02 7.652295e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 466 - OE2_Lyso_5 CE_Lyso_60 1 4.306199e-04 3.216712e-07 ; 0.301222 1.441173e-01 2.217002e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 42 467 - OE2_Lyso_5 NZ_Lyso_60 1 8.441401e-05 1.248664e-08 ; 0.229970 1.426669e-01 2.155351e-02 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 42 468 - OE2_Lyso_5 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 470 - OE2_Lyso_5 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 475 - OE2_Lyso_5 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 476 - OE2_Lyso_5 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 478 - OE2_Lyso_5 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 484 - OE2_Lyso_5 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 485 - OE2_Lyso_5 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 487 - OE2_Lyso_5 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 492 - OE2_Lyso_5 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 498 - OE2_Lyso_5 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 499 - OE2_Lyso_5 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 501 - OE2_Lyso_5 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 510 - OE2_Lyso_5 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 518 - OE2_Lyso_5 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 529 - OE2_Lyso_5 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 534 - OE2_Lyso_5 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 537 - OE2_Lyso_5 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 543 - OE2_Lyso_5 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 546 - OE2_Lyso_5 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 551 - OE2_Lyso_5 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 552 - OE2_Lyso_5 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 554 - OE2_Lyso_5 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 561 - OE2_Lyso_5 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 566 - OE2_Lyso_5 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 567 - OE2_Lyso_5 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 569 - OE2_Lyso_5 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 574 - OE2_Lyso_5 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 579 - OE2_Lyso_5 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 586 - OE2_Lyso_5 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 597 - OE2_Lyso_5 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 601 - OE2_Lyso_5 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 609 - OE2_Lyso_5 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 617 - OE2_Lyso_5 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 628 - OE2_Lyso_5 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 633 - OE2_Lyso_5 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 636 - OE2_Lyso_5 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 641 - OE2_Lyso_5 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 650 - OE2_Lyso_5 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 658 - OE2_Lyso_5 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 667 - OE2_Lyso_5 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 674 - OE2_Lyso_5 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 681 - OE2_Lyso_5 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 693 - OE2_Lyso_5 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 698 - OE2_Lyso_5 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 699 - OE2_Lyso_5 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 701 - OE2_Lyso_5 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 707 - OE2_Lyso_5 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 715 - OE2_Lyso_5 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 720 - OE2_Lyso_5 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 721 - OE2_Lyso_5 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 723 - OE2_Lyso_5 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 728 - OE2_Lyso_5 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 735 - OE2_Lyso_5 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 746 - OE2_Lyso_5 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 757 - OE2_Lyso_5 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 762 - OE2_Lyso_5 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 767 - OE2_Lyso_5 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 772 - OE2_Lyso_5 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 780 - OE2_Lyso_5 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 785 - OE2_Lyso_5 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 788 - OE2_Lyso_5 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 796 - OE2_Lyso_5 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 803 - OE2_Lyso_5 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 814 - OE2_Lyso_5 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 820 - OE2_Lyso_5 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 823 - OE2_Lyso_5 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 831 - OE2_Lyso_5 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 835 - OE2_Lyso_5 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 841 - OE2_Lyso_5 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 842 - OE2_Lyso_5 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 844 - OE2_Lyso_5 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 851 - OE2_Lyso_5 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 855 - OE2_Lyso_5 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 862 - OE2_Lyso_5 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 867 - OE2_Lyso_5 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 871 - OE2_Lyso_5 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 882 - OE2_Lyso_5 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 889 - OE2_Lyso_5 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 894 - OE2_Lyso_5 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 897 - OE2_Lyso_5 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 903 - OE2_Lyso_5 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 911 - OE2_Lyso_5 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 922 - OE2_Lyso_5 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 930 - OE2_Lyso_5 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 938 - OE2_Lyso_5 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 944 - OE2_Lyso_5 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 947 - OE2_Lyso_5 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 953 - OE2_Lyso_5 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 956 - OE2_Lyso_5 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 965 - OE2_Lyso_5 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 976 - OE2_Lyso_5 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 990 - OE2_Lyso_5 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 995 - OE2_Lyso_5 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 996 - OE2_Lyso_5 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 998 - OE2_Lyso_5 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 1004 - OE2_Lyso_5 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 1005 - OE2_Lyso_5 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1007 - OE2_Lyso_5 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1012 - OE2_Lyso_5 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1017 - OE2_Lyso_5 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1024 - OE2_Lyso_5 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1029 - OE2_Lyso_5 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1032 - OE2_Lyso_5 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1040 - OE2_Lyso_5 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1045 - OE2_Lyso_5 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1054 - OE2_Lyso_5 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1060 - OE2_Lyso_5 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1071 - OE2_Lyso_5 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1085 - OE2_Lyso_5 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1097 - OE2_Lyso_5 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1102 - OE2_Lyso_5 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1105 - OE2_Lyso_5 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1111 - OE2_Lyso_5 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1114 - OE2_Lyso_5 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1121 - OE2_Lyso_5 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1128 - OE2_Lyso_5 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1133 - OE2_Lyso_5 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1136 - OE2_Lyso_5 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1147 - OE2_Lyso_5 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1152 - OE2_Lyso_5 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1161 - OE2_Lyso_5 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1172 - OE2_Lyso_5 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1179 - OE2_Lyso_5 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1187 - OE2_Lyso_5 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1194 - OE2_Lyso_5 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1201 - OE2_Lyso_5 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1206 - OE2_Lyso_5 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1217 - OE2_Lyso_5 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1224 - OE2_Lyso_5 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1228 - OE2_Lyso_5 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1235 - OE2_Lyso_5 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1249 - OE2_Lyso_5 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 1254 - OE2_Lyso_5 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 42 1255 - OE2_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1257 - OE2_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 42 1262 - OE2_Lyso_5 CB_Lyso_161 1 0.000000e+00 3.485688e-06 ; 0.350906 -3.485688e-06 5.750000e-07 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 42 1265 - OE2_Lyso_5 O_Lyso_161 1 8.124173e-03 3.570375e-05 ; 0.404721 4.621517e-01 3.379832e-03 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 42 1274 - OE2_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.753059e-06 ; 0.360093 -4.753059e-06 7.422000e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 42 1276 - OE2_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.527457e-06 ; 0.341631 -2.527457e-06 2.986500e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 42 1277 - OE2_Lyso_5 CG_Lyso_162 1 4.355723e-03 1.637410e-05 ; 0.394321 2.896696e-01 2.295880e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 42 1278 - OE2_Lyso_5 CD_Lyso_162 1 8.448357e-03 1.105857e-05 ; 0.330741 1.613562e+00 4.467084e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 42 1279 - OE2_Lyso_5 CE_Lyso_162 1 4.991361e-03 3.012475e-06 ; 0.290704 2.067543e+00 1.236136e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 42 1280 - OE2_Lyso_5 NZ_Lyso_162 1 1.113496e-03 1.487491e-07 ; 0.226097 2.083834e+00 1.282119e-01 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 42 1281 - OE2_Lyso_5 C_Lyso_162 1 0.000000e+00 9.709624e-07 ; 0.315452 -9.709624e-07 5.793750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 42 1282 - OE2_Lyso_5 O1_Lyso_162 1 5.665796e-03 1.528914e-05 ; 0.373124 5.249028e-01 3.890415e-03 0.000000e+00 0.001403 0.001199 1.965819e-06 0.485099 True md_ensemble 42 1283 - OE2_Lyso_5 O2_Lyso_162 1 5.665796e-03 1.528914e-05 ; 0.373124 5.249028e-01 3.890415e-03 0.000000e+00 0.001403 0.001199 1.965819e-06 0.485099 True md_ensemble 42 1284 - C_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.992534e-01 9.998029e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 48 - C_Lyso_5 O_Lyso_6 1 0.000000e+00 3.401169e-06 ; 0.350189 -3.401169e-06 1.000000e+00 8.957937e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 43 52 - C_Lyso_5 N_Lyso_7 1 0.000000e+00 7.686784e-07 ; 0.309370 -7.686784e-07 1.000000e+00 9.366512e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 53 - C_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.652505e-06 ; 0.352276 -3.652505e-06 9.999943e-01 7.214553e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 43 54 - C_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.385288e-05 ; 0.393666 -1.385288e-05 1.882524e-01 1.404800e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 55 - C_Lyso_5 CG_Lyso_7 1 0.000000e+00 2.318027e-05 ; 0.410922 -2.318027e-05 5.217500e-06 2.084781e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 43 56 - C_Lyso_5 C_Lyso_7 1 3.127203e-03 1.327682e-05 ; 0.402398 1.841443e-01 9.913824e-01 2.761460e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 43 59 - C_Lyso_5 N_Lyso_8 1 1.590855e-03 2.029525e-06 ; 0.329327 3.117505e-01 9.999793e-01 2.329440e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 61 - C_Lyso_5 CA_Lyso_8 1 3.773761e-03 1.305101e-05 ; 0.388876 2.728004e-01 9.999958e-01 4.968132e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 43 62 - C_Lyso_5 CB_Lyso_8 1 2.631372e-03 6.170769e-06 ; 0.364496 2.805209e-01 9.999303e-01 4.275282e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 63 - C_Lyso_5 CG_Lyso_8 1 4.107970e-03 1.859622e-05 ; 0.406724 2.268663e-01 4.272724e-01 5.185782e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 64 - C_Lyso_5 CD_Lyso_8 1 6.522916e-03 5.069120e-05 ; 0.445056 2.098414e-01 1.206898e-01 2.039650e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 65 - C_Lyso_5 NE_Lyso_8 1 2.015954e-03 8.984977e-06 ; 0.405670 1.130796e-01 1.212418e-02 6.924950e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 66 - C_Lyso_5 CZ_Lyso_8 1 3.590066e-03 2.162542e-05 ; 0.426557 1.489979e-01 2.437717e-02 7.531225e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 43 67 - C_Lyso_5 NH1_Lyso_8 1 1.227072e-03 3.402216e-06 ; 0.374814 1.106416e-01 1.156280e-02 7.545750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 68 - C_Lyso_5 NH2_Lyso_8 1 1.227072e-03 3.402216e-06 ; 0.374814 1.106416e-01 1.156280e-02 7.545750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 69 - C_Lyso_5 C_Lyso_8 1 7.285870e-03 3.992266e-05 ; 0.419878 3.324171e-01 8.629039e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 43 70 - C_Lyso_5 N_Lyso_9 1 3.279320e-03 7.916510e-06 ; 0.366262 3.396049e-01 9.923460e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 43 72 - C_Lyso_5 CA_Lyso_9 1 1.222576e-02 1.103045e-04 ; 0.456268 3.387649e-01 9.762692e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 43 73 - C_Lyso_5 CB_Lyso_9 1 8.080851e-03 4.806063e-05 ; 0.425653 3.396759e-01 9.937180e-01 1.005525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 43 74 - C_Lyso_5 CG1_Lyso_9 1 5.845260e-03 2.520845e-05 ; 0.403451 3.388454e-01 9.777977e-01 3.368825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 43 75 - C_Lyso_5 CG2_Lyso_9 1 0.000000e+00 4.760003e-06 ; 0.360137 -4.760003e-06 1.282640e-03 2.496975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 43 76 - C_Lyso_5 CD_Lyso_9 1 4.376878e-03 1.475267e-05 ; 0.387214 3.246372e-01 7.417557e-01 2.092625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 43 77 - C_Lyso_5 CH2_Lyso_158 1 0.000000e+00 4.560878e-06 ; 0.358856 -4.560878e-06 7.465000e-06 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1247 - C_Lyso_5 CB_Lyso_161 1 0.000000e+00 7.424927e-06 ; 0.373730 -7.424927e-06 3.765000e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 43 1265 - C_Lyso_5 CG_Lyso_161 1 0.000000e+00 4.398323e-06 ; 0.357773 -4.398323e-06 1.137000e-05 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1266 - C_Lyso_5 CD1_Lyso_161 1 1.038510e-02 6.591147e-05 ; 0.430287 4.090726e-01 3.000627e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1267 - C_Lyso_5 CD2_Lyso_161 1 1.038510e-02 6.591147e-05 ; 0.430287 4.090726e-01 3.000627e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1268 - C_Lyso_5 CE1_Lyso_161 1 0.000000e+00 3.735835e-06 ; 0.352938 -3.735835e-06 6.316500e-05 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1269 - C_Lyso_5 CE2_Lyso_161 1 0.000000e+00 3.735835e-06 ; 0.352938 -3.735835e-06 6.316500e-05 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 43 1270 - C_Lyso_5 CB_Lyso_162 1 0.000000e+00 9.775681e-06 ; 0.382395 -9.775681e-06 3.102000e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 43 1277 - C_Lyso_5 CG_Lyso_162 1 0.000000e+00 1.009284e-05 ; 0.383414 -1.009284e-05 2.215000e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 43 1278 - C_Lyso_5 CD_Lyso_162 1 0.000000e+00 9.194058e-06 ; 0.380445 -9.194058e-06 5.752750e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 43 1279 - C_Lyso_5 CE_Lyso_162 1 0.000000e+00 6.603004e-06 ; 0.370094 -6.603004e-06 9.011975e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 43 1280 - C_Lyso_5 NZ_Lyso_162 1 0.000000e+00 4.608810e-06 ; 0.359169 -4.608810e-06 6.557500e-06 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 43 1281 - O_Lyso_5 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 44 - O_Lyso_5 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999598e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 47 - O_Lyso_5 CG_Lyso_6 1 0.000000e+00 4.831385e-06 ; 0.360584 -4.831385e-06 4.433675e-04 6.540260e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 48 - O_Lyso_5 C_Lyso_6 1 0.000000e+00 3.882134e-07 ; 0.292251 -3.882134e-07 1.000000e+00 9.783933e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 44 51 - O_Lyso_5 O_Lyso_6 1 0.000000e+00 1.745894e-06 ; 0.331259 -1.745894e-06 9.999956e-01 8.573226e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 44 52 - O_Lyso_5 N_Lyso_7 1 0.000000e+00 1.173637e-06 ; 0.320475 -1.173637e-06 9.997387e-01 5.668206e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 53 - O_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.102718e-06 ; 0.347519 -3.102718e-06 9.982860e-01 4.149081e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 44 54 - O_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.738017e-06 ; 0.343917 -2.738017e-06 1.039375e-04 1.358372e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 55 - O_Lyso_5 C_Lyso_7 1 1.667886e-03 3.366330e-06 ; 0.355494 2.065933e-01 9.403190e-01 1.692740e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 44 59 - O_Lyso_5 O_Lyso_7 1 2.380669e-03 1.526139e-05 ; 0.431005 9.284187e-02 4.392970e-01 7.222817e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 44 60 - O_Lyso_5 N_Lyso_8 1 4.999055e-04 2.161592e-07 ; 0.274988 2.890294e-01 9.990646e-01 3.620210e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 61 - O_Lyso_5 CA_Lyso_8 1 1.047018e-03 1.052238e-06 ; 0.316490 2.604561e-01 9.999582e-01 6.315745e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 44 62 - O_Lyso_5 CB_Lyso_8 1 8.168188e-04 6.702767e-07 ; 0.305976 2.488498e-01 9.995773e-01 7.911775e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 63 - O_Lyso_5 CG_Lyso_8 1 1.309456e-03 1.902943e-06 ; 0.336555 2.252663e-01 6.592772e-01 8.254477e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 64 - O_Lyso_5 CD_Lyso_8 1 1.428024e-03 3.389201e-06 ; 0.365225 1.504229e-01 8.750545e-02 4.695810e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 65 - O_Lyso_5 NE_Lyso_8 1 9.658497e-04 1.811040e-06 ; 0.351158 1.287748e-01 3.740818e-02 3.058160e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 66 - O_Lyso_5 CZ_Lyso_8 1 1.075690e-03 2.715885e-06 ; 0.369009 1.065131e-01 2.513693e-02 3.168160e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 44 67 - O_Lyso_5 NH1_Lyso_8 1 0.000000e+00 5.043916e-07 ; 0.298697 -5.043916e-07 6.370430e-03 2.237947e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 68 - O_Lyso_5 NH2_Lyso_8 1 0.000000e+00 5.043916e-07 ; 0.298697 -5.043916e-07 6.370430e-03 2.237947e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 69 - O_Lyso_5 C_Lyso_8 1 1.583767e-03 1.845288e-06 ; 0.324386 3.398275e-01 9.966511e-01 3.360475e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 44 70 - O_Lyso_5 O_Lyso_8 1 6.450834e-03 3.863288e-05 ; 0.426144 2.692866e-01 7.295313e-01 3.880725e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 44 71 - O_Lyso_5 N_Lyso_9 1 3.906776e-04 1.122301e-07 ; 0.256871 3.399911e-01 9.998269e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 72 - O_Lyso_5 CA_Lyso_9 1 2.404750e-03 4.252375e-06 ; 0.347744 3.399761e-01 9.995351e-01 1.849950e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 44 73 - O_Lyso_5 CB_Lyso_9 1 1.521424e-03 1.702051e-06 ; 0.322196 3.399913e-01 9.998300e-01 4.519500e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 44 74 - O_Lyso_5 CG1_Lyso_9 1 1.095878e-03 8.833957e-07 ; 0.305070 3.398669e-01 9.974145e-01 2.366625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 44 75 - O_Lyso_5 CG2_Lyso_9 1 1.018929e-03 1.853135e-06 ; 0.349377 1.400622e-01 2.048902e-02 2.497300e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 44 76 - O_Lyso_5 CD_Lyso_9 1 1.365263e-03 1.393341e-06 ; 0.317302 3.344379e-01 8.974874e-01 2.674900e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 44 77 - O_Lyso_5 C_Lyso_9 1 0.000000e+00 1.171522e-06 ; 0.320427 -1.171522e-06 8.555500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 44 78 - O_Lyso_5 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 79 - O_Lyso_5 N_Lyso_10 1 0.000000e+00 1.220365e-06 ; 0.321520 -1.220365e-06 5.000000e-08 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 44 80 - O_Lyso_5 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 84 - O_Lyso_5 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 85 - O_Lyso_5 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 87 - O_Lyso_5 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 93 - O_Lyso_5 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 94 - O_Lyso_5 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 96 - O_Lyso_5 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 100 - O_Lyso_5 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 108 - O_Lyso_5 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 119 - O_Lyso_5 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 127 - O_Lyso_5 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 136 - O_Lyso_5 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 144 - O_Lyso_5 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 156 - O_Lyso_5 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 165 - O_Lyso_5 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 170 - O_Lyso_5 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 171 - O_Lyso_5 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 173 - O_Lyso_5 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 180 - O_Lyso_5 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 186 - O_Lyso_5 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 187 - O_Lyso_5 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 189 - O_Lyso_5 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 193 - O_Lyso_5 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 205 - O_Lyso_5 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 217 - O_Lyso_5 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 224 - O_Lyso_5 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 232 - O_Lyso_5 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 236 - O_Lyso_5 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 244 - O_Lyso_5 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 248 - O_Lyso_5 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 258 - O_Lyso_5 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 266 - O_Lyso_5 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 274 - O_Lyso_5 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 281 - O_Lyso_5 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 290 - O_Lyso_5 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 296 - O_Lyso_5 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 303 - O_Lyso_5 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 309 - O_Lyso_5 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 317 - O_Lyso_5 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 322 - O_Lyso_5 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 325 - O_Lyso_5 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 330 - O_Lyso_5 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 335 - O_Lyso_5 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 344 - O_Lyso_5 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 350 - O_Lyso_5 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 356 - O_Lyso_5 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 357 - O_Lyso_5 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 359 - O_Lyso_5 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 367 - O_Lyso_5 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 372 - O_Lyso_5 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 373 - O_Lyso_5 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 375 - O_Lyso_5 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 384 - O_Lyso_5 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 389 - O_Lyso_5 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 397 - O_Lyso_5 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 401 - O_Lyso_5 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 412 - O_Lyso_5 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 417 - O_Lyso_5 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 420 - O_Lyso_5 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 427 - O_Lyso_5 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 432 - O_Lyso_5 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 435 - O_Lyso_5 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 439 - O_Lyso_5 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 446 - O_Lyso_5 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 454 - O_Lyso_5 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 461 - O_Lyso_5 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 470 - O_Lyso_5 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 475 - O_Lyso_5 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 476 - O_Lyso_5 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 478 - O_Lyso_5 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 484 - O_Lyso_5 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 485 - O_Lyso_5 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 487 - O_Lyso_5 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 492 - O_Lyso_5 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 498 - O_Lyso_5 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 499 - O_Lyso_5 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 501 - O_Lyso_5 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 510 - O_Lyso_5 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 518 - O_Lyso_5 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 529 - O_Lyso_5 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 534 - O_Lyso_5 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 537 - O_Lyso_5 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 543 - O_Lyso_5 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 546 - O_Lyso_5 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 551 - O_Lyso_5 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 552 - O_Lyso_5 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 554 - O_Lyso_5 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 561 - O_Lyso_5 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 566 - O_Lyso_5 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 567 - O_Lyso_5 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 569 - O_Lyso_5 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 574 - O_Lyso_5 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 579 - O_Lyso_5 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 586 - O_Lyso_5 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 597 - O_Lyso_5 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 601 - O_Lyso_5 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 609 - O_Lyso_5 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 617 - O_Lyso_5 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 628 - O_Lyso_5 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 633 - O_Lyso_5 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 636 - O_Lyso_5 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 641 - O_Lyso_5 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 650 - O_Lyso_5 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 658 - O_Lyso_5 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 667 - O_Lyso_5 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 674 - O_Lyso_5 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 681 - O_Lyso_5 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 693 - O_Lyso_5 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 698 - O_Lyso_5 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 699 - O_Lyso_5 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 701 - O_Lyso_5 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 707 - O_Lyso_5 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 715 - O_Lyso_5 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 720 - O_Lyso_5 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 721 - O_Lyso_5 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 723 - O_Lyso_5 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 728 - O_Lyso_5 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 735 - O_Lyso_5 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 746 - O_Lyso_5 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 757 - O_Lyso_5 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 762 - O_Lyso_5 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 767 - O_Lyso_5 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 772 - O_Lyso_5 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 780 - O_Lyso_5 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 785 - O_Lyso_5 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 788 - O_Lyso_5 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 796 - O_Lyso_5 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 803 - O_Lyso_5 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 814 - O_Lyso_5 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 820 - O_Lyso_5 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 823 - O_Lyso_5 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 831 - O_Lyso_5 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 835 - O_Lyso_5 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 841 - O_Lyso_5 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 842 - O_Lyso_5 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 844 - O_Lyso_5 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 851 - O_Lyso_5 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 855 - O_Lyso_5 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 862 - O_Lyso_5 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 867 - O_Lyso_5 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 871 - O_Lyso_5 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 882 - O_Lyso_5 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 889 - O_Lyso_5 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 894 - O_Lyso_5 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 897 - O_Lyso_5 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 903 - O_Lyso_5 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 911 - O_Lyso_5 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 922 - O_Lyso_5 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 930 - O_Lyso_5 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 938 - O_Lyso_5 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 944 - O_Lyso_5 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 947 - O_Lyso_5 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 953 - O_Lyso_5 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 956 - O_Lyso_5 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 965 - O_Lyso_5 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 976 - O_Lyso_5 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 990 - O_Lyso_5 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 995 - O_Lyso_5 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 996 - O_Lyso_5 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 998 - O_Lyso_5 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1004 - O_Lyso_5 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1005 - O_Lyso_5 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1007 - O_Lyso_5 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1012 - O_Lyso_5 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1017 - O_Lyso_5 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1024 - O_Lyso_5 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1029 - O_Lyso_5 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1032 - O_Lyso_5 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1040 - O_Lyso_5 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1045 - O_Lyso_5 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1054 - O_Lyso_5 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1060 - O_Lyso_5 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1071 - O_Lyso_5 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1085 - O_Lyso_5 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1097 - O_Lyso_5 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1102 - O_Lyso_5 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1105 - O_Lyso_5 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1111 - O_Lyso_5 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1114 - O_Lyso_5 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1121 - O_Lyso_5 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1128 - O_Lyso_5 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1133 - O_Lyso_5 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1136 - O_Lyso_5 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1147 - O_Lyso_5 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1152 - O_Lyso_5 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1161 - O_Lyso_5 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1172 - O_Lyso_5 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1179 - O_Lyso_5 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1187 - O_Lyso_5 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1194 - O_Lyso_5 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1201 - O_Lyso_5 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1206 - O_Lyso_5 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1217 - O_Lyso_5 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1224 - O_Lyso_5 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1228 - O_Lyso_5 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1235 - O_Lyso_5 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1249 - O_Lyso_5 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1254 - O_Lyso_5 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1255 - O_Lyso_5 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1257 - O_Lyso_5 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 44 1262 - O_Lyso_5 CA_Lyso_161 1 0.000000e+00 9.153730e-06 ; 0.380306 -9.153730e-06 3.650000e-07 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 44 1264 - O_Lyso_5 CB_Lyso_161 1 0.000000e+00 2.527801e-06 ; 0.341635 -2.527801e-06 2.171175e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 44 1265 - O_Lyso_5 CG_Lyso_161 1 0.000000e+00 1.605883e-06 ; 0.328960 -1.605883e-06 2.125000e-06 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 44 1266 - O_Lyso_5 CD1_Lyso_161 1 4.510920e-03 1.433415e-05 ; 0.383429 3.548938e-01 2.657407e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 44 1267 - O_Lyso_5 CD2_Lyso_161 1 4.510920e-03 1.433415e-05 ; 0.383429 3.548938e-01 2.657407e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 44 1268 - O_Lyso_5 CE1_Lyso_161 1 0.000000e+00 1.122716e-06 ; 0.319293 -1.122716e-06 1.081700e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 44 1269 - O_Lyso_5 CE2_Lyso_161 1 0.000000e+00 1.122716e-06 ; 0.319293 -1.122716e-06 1.081700e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 44 1270 - O_Lyso_5 O_Lyso_161 1 0.000000e+00 3.612561e-06 ; 0.351953 -3.612561e-06 3.037025e-04 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 44 1274 - O_Lyso_5 CG_Lyso_162 1 0.000000e+00 3.300547e-06 ; 0.349314 -3.300547e-06 1.647500e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 44 1278 - O_Lyso_5 CD_Lyso_162 1 0.000000e+00 3.035435e-06 ; 0.346885 -3.035435e-06 3.990500e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 44 1279 - O_Lyso_5 CE_Lyso_162 1 0.000000e+00 2.310820e-06 ; 0.339089 -2.310820e-06 4.478625e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 44 1280 - O_Lyso_5 NZ_Lyso_162 1 0.000000e+00 1.364162e-06 ; 0.324518 -1.364162e-06 1.510000e-05 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 44 1281 - O_Lyso_5 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1283 - O_Lyso_5 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 44 1284 - N_Lyso_6 SD_Lyso_6 1 0.000000e+00 5.616745e-06 ; 0.365138 -5.616745e-06 2.454017e-03 5.250274e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 45 49 - N_Lyso_6 CE_Lyso_6 1 0.000000e+00 3.987804e-06 ; 0.354863 -3.987804e-06 3.858175e-04 2.003051e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 45 50 - N_Lyso_6 CA_Lyso_7 1 0.000000e+00 4.399426e-06 ; 0.357780 -4.399426e-06 1.000000e+00 9.999783e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 45 54 - N_Lyso_6 CB_Lyso_7 1 0.000000e+00 6.057576e-06 ; 0.367444 -6.057576e-06 2.336659e-01 2.009403e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 45 55 - N_Lyso_6 CG_Lyso_7 1 0.000000e+00 1.052575e-04 ; 0.466145 -1.052575e-04 1.045170e-02 1.895205e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 45 56 - N_Lyso_6 CD1_Lyso_7 1 0.000000e+00 3.403594e-06 ; 0.350210 -3.403594e-06 1.885250e-05 1.300016e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 45 57 - N_Lyso_6 CD2_Lyso_7 1 0.000000e+00 2.078218e-06 ; 0.336104 -2.078218e-06 3.468125e-04 2.832066e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 45 58 - N_Lyso_6 C_Lyso_7 1 2.098263e-03 1.054719e-05 ; 0.413885 1.043573e-01 3.605599e-01 4.738898e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 45 59 - N_Lyso_6 N_Lyso_8 1 3.708793e-03 1.102404e-05 ; 0.379185 3.119352e-01 8.573538e-01 1.990035e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 45 61 - N_Lyso_6 CA_Lyso_8 1 1.299239e-02 1.279736e-04 ; 0.462990 3.297600e-01 8.194514e-01 5.879675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 45 62 - N_Lyso_6 CB_Lyso_8 1 7.588724e-03 5.835117e-05 ; 0.444270 2.467334e-01 1.630653e-01 3.256275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 45 63 - N_Lyso_6 CD_Lyso_8 1 0.000000e+00 9.020552e-06 ; 0.379842 -9.020552e-06 9.000000e-08 7.979750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 45 65 - N_Lyso_6 NH1_Lyso_8 1 0.000000e+00 1.567837e-06 ; 0.328303 -1.567837e-06 7.192500e-06 2.698700e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 45 68 - N_Lyso_6 NH2_Lyso_8 1 0.000000e+00 1.567837e-06 ; 0.328303 -1.567837e-06 7.192500e-06 2.698700e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 45 69 - N_Lyso_6 CA_Lyso_9 1 6.903003e-03 8.197881e-05 ; 0.477651 1.453164e-01 2.269302e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 45 73 - N_Lyso_6 CB_Lyso_9 1 1.187348e-02 1.099209e-04 ; 0.458230 3.206387e-01 6.862676e-01 2.795650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 45 74 - N_Lyso_6 CG1_Lyso_9 1 7.279514e-03 5.192829e-05 ; 0.438750 2.551178e-01 1.919412e-01 4.537700e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 45 75 - N_Lyso_6 CG2_Lyso_9 1 0.000000e+00 3.136715e-06 ; 0.347835 -3.136715e-06 5.205625e-04 2.547650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 45 76 - N_Lyso_6 CD_Lyso_9 1 5.293335e-03 2.524291e-05 ; 0.410269 2.774977e-01 2.965967e-01 1.222070e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 45 77 - N_Lyso_6 CZ3_Lyso_158 1 0.000000e+00 1.578018e-06 ; 0.328480 -1.578018e-06 8.781525e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1246 - N_Lyso_6 CH2_Lyso_158 1 0.000000e+00 1.832236e-06 ; 0.332595 -1.832236e-06 2.826050e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1247 - N_Lyso_6 CG_Lyso_161 1 0.000000e+00 1.968496e-06 ; 0.334589 -1.968496e-06 1.539075e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1266 - N_Lyso_6 CD1_Lyso_161 1 2.566610e-02 1.216397e-04 ; 0.409845 1.353894e+00 2.495660e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1267 - N_Lyso_6 CD2_Lyso_161 1 2.566610e-02 1.216397e-04 ; 0.409845 1.353894e+00 2.495660e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1268 - N_Lyso_6 CE1_Lyso_161 1 5.328289e-03 2.635692e-05 ; 0.412779 2.692904e-01 2.193340e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1269 - N_Lyso_6 CE2_Lyso_161 1 5.328289e-03 2.635692e-05 ; 0.412779 2.692904e-01 2.193340e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 45 1270 - N_Lyso_6 OH_Lyso_161 1 0.000000e+00 1.065044e-06 ; 0.317893 -1.065044e-06 2.022500e-05 0.000000e+00 0.001403 0.001199 6.627671e-07 0.443079 True md_ensemble 45 1272 - CA_Lyso_6 CE_Lyso_6 1 0.000000e+00 1.998192e-04 ; 0.491722 -1.998192e-04 1.000000e+00 9.999886e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 46 50 - CA_Lyso_6 CB_Lyso_7 1 0.000000e+00 4.801672e-05 ; 0.436632 -4.801672e-05 9.999980e-01 9.999859e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 55 - CA_Lyso_6 CG_Lyso_7 1 0.000000e+00 1.011646e-04 ; 0.464607 -1.011646e-04 1.000000e+00 9.972425e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 46 56 - CA_Lyso_6 CD1_Lyso_7 1 0.000000e+00 3.940368e-05 ; 0.429498 -3.940368e-05 1.235498e-01 2.072072e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 46 57 - CA_Lyso_6 CD2_Lyso_7 1 0.000000e+00 1.890819e-05 ; 0.404006 -1.890819e-05 7.648878e-01 5.102028e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 46 58 - CA_Lyso_6 C_Lyso_7 1 0.000000e+00 1.201136e-05 ; 0.389015 -1.201136e-05 1.000000e+00 9.999976e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 46 59 - CA_Lyso_6 O_Lyso_7 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 5.797170e-03 7.368643e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 46 60 - CA_Lyso_6 N_Lyso_8 1 0.000000e+00 3.472754e-06 ; 0.350797 -3.472754e-06 9.999901e-01 4.629695e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 46 61 - CA_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.341809e-05 ; 0.411272 -2.341809e-05 9.999990e-01 4.450758e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 46 62 - CA_Lyso_6 CB_Lyso_8 1 8.722167e-03 1.749889e-04 ; 0.521272 1.086871e-01 8.463970e-01 1.022607e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 63 - CA_Lyso_6 CG_Lyso_8 1 0.000000e+00 2.920432e-04 ; 0.507521 -2.920432e-04 1.527350e-02 1.278378e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 64 - CA_Lyso_6 CD_Lyso_8 1 0.000000e+00 3.014867e-05 ; 0.420022 -3.014867e-05 1.173175e-04 3.708161e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 65 - CA_Lyso_6 NH1_Lyso_8 1 0.000000e+00 8.549302e-06 ; 0.378147 -8.549302e-06 2.497000e-05 5.285092e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 46 68 - CA_Lyso_6 NH2_Lyso_8 1 0.000000e+00 8.549302e-06 ; 0.378147 -8.549302e-06 2.497000e-05 5.285092e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 46 69 - CA_Lyso_6 C_Lyso_8 1 9.741596e-03 1.391232e-04 ; 0.492563 1.705300e-01 5.748358e-01 2.086481e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 46 70 - CA_Lyso_6 N_Lyso_9 1 7.381377e-03 4.006338e-05 ; 0.419213 3.399908e-01 9.998218e-01 1.210115e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 46 72 - CA_Lyso_6 CA_Lyso_9 1 1.151146e-02 1.313483e-04 ; 0.474478 2.522184e-01 9.999524e-01 7.412925e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 46 73 - CA_Lyso_6 CB_Lyso_9 1 5.396846e-03 3.122016e-05 ; 0.423691 2.332303e-01 9.999912e-01 1.072411e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 46 74 - CA_Lyso_6 CG1_Lyso_9 1 8.115545e-03 7.216872e-05 ; 0.455168 2.281531e-01 9.941102e-01 1.176729e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 75 - CA_Lyso_6 CG2_Lyso_9 1 1.413141e-02 2.108929e-04 ; 0.496188 2.367276e-01 6.618296e-01 6.630965e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 46 76 - CA_Lyso_6 CD_Lyso_9 1 5.755351e-03 3.572157e-05 ; 0.428690 2.318212e-01 7.889754e-01 8.696180e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 46 77 - CA_Lyso_6 C_Lyso_9 1 1.120377e-02 1.739147e-04 ; 0.499454 1.804396e-01 4.492716e-02 3.819750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 46 78 - CA_Lyso_6 N_Lyso_10 1 1.300786e-02 1.379037e-04 ; 0.468700 3.067440e-01 5.237841e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 46 80 - CA_Lyso_6 CA_Lyso_10 1 3.896224e-02 1.185339e-03 ; 0.558727 3.201735e-01 6.800871e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 46 81 - CA_Lyso_6 CB_Lyso_10 1 2.480043e-02 4.792693e-04 ; 0.518028 3.208328e-01 6.888628e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 46 82 - CA_Lyso_6 CG_Lyso_10 1 1.462622e-02 1.660141e-04 ; 0.474062 3.221509e-01 7.067464e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 46 83 - CA_Lyso_6 OD1_Lyso_10 1 5.792444e-03 3.400804e-05 ; 0.424737 2.466506e-01 1.628030e-01 1.062425e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 46 84 - CA_Lyso_6 OD2_Lyso_10 1 5.792444e-03 3.400804e-05 ; 0.424737 2.466506e-01 1.628030e-01 1.062425e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 46 85 - CA_Lyso_6 CB_Lyso_97 1 0.000000e+00 4.744679e-05 ; 0.436198 -4.744679e-05 1.450000e-06 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 46 760 - CA_Lyso_6 CB_Lyso_101 1 0.000000e+00 3.239916e-05 ; 0.422550 -3.239916e-05 1.059588e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 46 783 - CA_Lyso_6 CG_Lyso_101 1 1.550956e-02 2.286222e-04 ; 0.495169 2.630394e-01 2.162815e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 784 - CA_Lyso_6 ND2_Lyso_101 1 1.134694e-01 1.090772e-03 ; 0.461115 2.950964e+00 8.958875e-01 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 46 786 - CA_Lyso_6 CE3_Lyso_158 1 1.016172e-01 1.474154e-03 ; 0.493851 1.751183e+00 6.081719e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1244 - CA_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 1.503221e-05 ; 0.396356 -1.503221e-05 4.321975e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1245 - CA_Lyso_6 CZ3_Lyso_158 1 1.074653e-01 1.000125e-03 ; 0.458632 2.886836e+00 7.759115e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1246 - CA_Lyso_6 CH2_Lyso_158 1 1.139698e-01 1.266957e-03 ; 0.472420 2.563055e+00 3.754447e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1247 - CA_Lyso_6 CA_Lyso_161 1 2.359751e-01 7.271125e-03 ; 0.559916 1.914568e+00 8.772318e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 46 1264 - CA_Lyso_6 CB_Lyso_161 1 1.423482e-01 1.747336e-03 ; 0.480291 2.899127e+00 7.975898e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 46 1265 - CA_Lyso_6 CG_Lyso_161 1 7.177450e-02 4.356351e-04 ; 0.427096 2.956361e+00 9.067935e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1266 - CA_Lyso_6 CD1_Lyso_161 1 2.582668e-02 5.811559e-05 ; 0.361996 2.869356e+00 7.460914e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1267 - CA_Lyso_6 CD2_Lyso_161 1 2.582668e-02 5.811559e-05 ; 0.361996 2.869356e+00 7.460914e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1268 - CA_Lyso_6 CE1_Lyso_161 1 2.728099e-02 6.407176e-05 ; 0.364587 2.903979e+00 8.063138e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1269 - CA_Lyso_6 CE2_Lyso_161 1 2.728099e-02 6.407176e-05 ; 0.364587 2.903979e+00 8.063138e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1270 - CA_Lyso_6 CZ_Lyso_161 1 7.065172e-02 4.166078e-04 ; 0.425044 2.995422e+00 9.897894e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 46 1271 - CA_Lyso_6 OH_Lyso_161 1 5.640119e-02 3.051191e-04 ; 0.418983 2.606437e+00 4.137968e-01 0.000000e+00 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 46 1272 - CA_Lyso_6 CG_Lyso_162 1 0.000000e+00 5.266410e-05 ; 0.440007 -5.266410e-05 1.460250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 46 1278 - CA_Lyso_6 CE_Lyso_162 1 0.000000e+00 4.501277e-05 ; 0.434288 -4.501277e-05 7.361500e-05 2.396850e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 46 1280 - CB_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.218975e-05 ; 0.409430 -2.218975e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 47 54 - CB_Lyso_6 CB_Lyso_7 1 0.000000e+00 1.257197e-05 ; 0.390496 -1.257197e-05 9.985182e-01 5.066704e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 47 55 - CB_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.750819e-05 ; 0.416826 -2.750819e-05 9.850646e-01 2.708857e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 47 56 - CB_Lyso_6 CD1_Lyso_7 1 0.000000e+00 6.135952e-06 ; 0.367838 -6.135952e-06 7.289486e-02 2.348135e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 47 57 - CB_Lyso_6 CD2_Lyso_7 1 1.989537e-03 8.214614e-06 ; 0.400534 1.204639e-01 6.560629e-01 6.304128e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 47 58 - CB_Lyso_6 C_Lyso_7 1 0.000000e+00 9.608959e-05 ; 0.462619 -9.608959e-05 2.738080e-02 6.089725e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 47 59 - CB_Lyso_6 CA_Lyso_9 1 0.000000e+00 2.207420e-05 ; 0.409252 -2.207420e-05 4.378275e-04 1.210739e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 47 73 - CB_Lyso_6 CB_Lyso_9 1 1.657545e-02 3.620886e-04 ; 0.528719 1.896950e-01 4.164829e-01 1.041402e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 47 74 - CB_Lyso_6 CG1_Lyso_9 1 0.000000e+00 8.224280e-06 ; 0.376928 -8.224280e-06 3.195478e-03 1.088071e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 47 75 - CB_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.607279e-05 ; 0.398573 -1.607279e-05 5.290575e-04 7.221647e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 47 76 - CB_Lyso_6 CD_Lyso_9 1 0.000000e+00 6.382343e-05 ; 0.447111 -6.382343e-05 3.898308e-02 1.069223e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 47 77 - CB_Lyso_6 CA_Lyso_10 1 0.000000e+00 6.507978e-05 ; 0.447838 -6.507978e-05 1.337500e-06 1.815125e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 47 81 - CB_Lyso_6 CG_Lyso_10 1 5.693915e-03 5.485451e-05 ; 0.461282 1.477575e-01 2.985605e-02 1.687395e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 47 83 - CB_Lyso_6 OD1_Lyso_10 1 2.294686e-03 8.550723e-06 ; 0.393743 1.539514e-01 3.486053e-02 1.746670e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 47 84 - CB_Lyso_6 OD2_Lyso_10 1 2.294686e-03 8.550723e-06 ; 0.393743 1.539514e-01 3.486053e-02 1.746670e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 47 85 - CB_Lyso_6 CA_Lyso_97 1 8.936891e-02 2.038512e-03 ; 0.532543 9.794893e-01 1.078021e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 47 759 - CB_Lyso_6 CB_Lyso_97 1 1.003689e-01 1.235511e-03 ; 0.480516 2.038412e+00 1.157981e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 47 760 - CB_Lyso_6 C_Lyso_97 1 0.000000e+00 9.390824e-06 ; 0.381117 -9.390824e-06 4.668000e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 761 - CB_Lyso_6 O_Lyso_97 1 0.000000e+00 5.727982e-06 ; 0.365735 -5.727982e-06 5.000000e-09 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 47 762 - CB_Lyso_6 CA_Lyso_98 1 0.000000e+00 4.599584e-05 ; 0.435071 -4.599584e-05 5.980000e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 47 764 - CB_Lyso_6 CA_Lyso_101 1 0.000000e+00 3.337435e-05 ; 0.423595 -3.337435e-05 8.621750e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 47 782 - CB_Lyso_6 CB_Lyso_101 1 1.278896e-01 1.837684e-03 ; 0.493067 2.225049e+00 1.759664e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 47 783 - CB_Lyso_6 CG_Lyso_101 1 6.949031e-02 6.405549e-04 ; 0.457901 1.884656e+00 8.203308e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 784 - CB_Lyso_6 ND2_Lyso_101 1 4.446689e-02 1.650733e-04 ; 0.393496 2.994586e+00 9.879343e-01 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 47 786 - CB_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.894104e-06 ; 0.375643 -7.894104e-06 2.287650e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1241 - CB_Lyso_6 CE2_Lyso_158 1 0.000000e+00 9.129073e-06 ; 0.380221 -9.129073e-06 6.163750e-05 1.165500e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1243 - CB_Lyso_6 CE3_Lyso_158 1 8.022041e-02 5.826258e-04 ; 0.440066 2.761341e+00 5.856218e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1244 - CB_Lyso_6 CZ2_Lyso_158 1 7.558154e-02 6.706378e-04 ; 0.455001 2.129528e+00 1.420434e-01 7.419550e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1245 - CB_Lyso_6 CZ3_Lyso_158 1 2.723468e-02 6.193286e-05 ; 0.362632 2.994079e+00 9.868130e-01 1.708250e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1246 - CB_Lyso_6 CH2_Lyso_158 1 3.399894e-02 9.786483e-05 ; 0.377161 2.952869e+00 8.997227e-01 8.434075e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1247 - CB_Lyso_6 CA_Lyso_161 1 3.079473e-02 6.957237e-04 ; 0.531692 3.407659e-01 2.574552e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 47 1264 - CB_Lyso_6 CB_Lyso_161 1 1.118210e-01 1.228109e-03 ; 0.471468 2.545363e+00 3.608439e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 47 1265 - CB_Lyso_6 CG_Lyso_161 1 6.382222e-02 3.575709e-04 ; 0.421436 2.847880e+00 7.110179e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1266 - CB_Lyso_6 CD1_Lyso_161 1 4.123867e-02 1.500861e-04 ; 0.392199 2.832753e+00 6.873075e-01 8.511750e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1267 - CB_Lyso_6 CD2_Lyso_161 1 4.123867e-02 1.500861e-04 ; 0.392199 2.832753e+00 6.873075e-01 8.511750e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1268 - CB_Lyso_6 CE1_Lyso_161 1 3.797821e-02 1.238123e-04 ; 0.385069 2.912361e+00 8.216106e-01 2.707500e-06 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1269 - CB_Lyso_6 CE2_Lyso_161 1 3.797821e-02 1.238123e-04 ; 0.385069 2.912361e+00 8.216106e-01 2.707500e-06 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1270 - CB_Lyso_6 CZ_Lyso_161 1 5.231160e-02 2.288753e-04 ; 0.404421 2.989077e+00 9.758074e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 47 1271 - CB_Lyso_6 OH_Lyso_161 1 4.478866e-02 1.941520e-04 ; 0.403796 2.583058e+00 3.926662e-01 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 47 1272 - CG_Lyso_6 O_Lyso_6 1 0.000000e+00 5.244586e-06 ; 0.363058 -5.244586e-06 9.997574e-01 9.696170e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 48 52 - CG_Lyso_6 N_Lyso_7 1 0.000000e+00 9.489735e-06 ; 0.381450 -9.489735e-06 1.000000e+00 9.926102e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 48 53 - CG_Lyso_6 CA_Lyso_7 1 0.000000e+00 4.167900e-05 ; 0.431512 -4.167900e-05 9.997135e-01 8.227194e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 48 54 - CG_Lyso_6 CB_Lyso_7 1 0.000000e+00 4.953055e-05 ; 0.437763 -4.953055e-05 3.405919e-01 1.723459e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 48 55 - CG_Lyso_6 CG_Lyso_7 1 5.060336e-03 6.220323e-05 ; 0.480403 1.029167e-01 8.558526e-01 1.156819e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 48 56 - CG_Lyso_6 CD1_Lyso_7 1 0.000000e+00 1.548069e-05 ; 0.397328 -1.548069e-05 7.666902e-02 2.562940e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 48 57 - CG_Lyso_6 CD2_Lyso_7 1 2.638252e-03 1.193249e-05 ; 0.406664 1.458282e-01 6.829334e-01 4.007341e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 48 58 - CG_Lyso_6 C_Lyso_7 1 0.000000e+00 1.047605e-05 ; 0.384606 -1.047605e-05 2.101250e-05 2.758275e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 48 59 - CG_Lyso_6 CB_Lyso_9 1 1.359218e-02 3.136663e-04 ; 0.533576 1.472485e-01 1.594365e-01 9.100627e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 48 74 - CG_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.010180e-05 ; 0.383442 -1.010180e-05 3.600025e-04 8.182227e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 48 75 - CG_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.124869e-05 ; 0.386894 -1.124869e-05 3.116575e-04 6.406882e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 48 76 - CG_Lyso_6 CD_Lyso_9 1 0.000000e+00 5.870315e-06 ; 0.366484 -5.870315e-06 2.851270e-03 7.369927e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 48 77 - CG_Lyso_6 CA_Lyso_10 1 0.000000e+00 3.553537e-05 ; 0.425816 -3.553537e-05 6.205725e-04 7.280675e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 48 81 - CG_Lyso_6 CB_Lyso_10 1 1.402993e-02 2.073074e-04 ; 0.495366 2.373757e-01 1.359362e-01 1.220030e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 48 82 - CG_Lyso_6 CG_Lyso_10 1 8.194323e-03 5.693257e-05 ; 0.436825 2.948529e-01 7.392444e-01 2.391930e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 48 83 - CG_Lyso_6 OD1_Lyso_10 1 2.108131e-03 4.033120e-06 ; 0.352336 2.754826e-01 4.272032e-01 2.014550e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 48 84 - CG_Lyso_6 OD2_Lyso_10 1 2.108131e-03 4.033120e-06 ; 0.352336 2.754826e-01 4.272032e-01 2.014550e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 48 85 - CG_Lyso_6 CA_Lyso_97 1 1.536339e-01 3.536958e-03 ; 0.533364 1.668339e+00 5.050803e-02 2.000000e-06 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 759 - CG_Lyso_6 CB_Lyso_97 1 1.139256e-01 1.411964e-03 ; 0.481061 2.298049e+00 2.072571e-01 2.500925e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 48 760 - CG_Lyso_6 C_Lyso_97 1 2.721261e-02 2.877009e-04 ; 0.468484 6.434861e-01 5.075287e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 761 - CG_Lyso_6 O_Lyso_97 1 0.000000e+00 2.548004e-06 ; 0.341861 -2.548004e-06 2.029625e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 48 762 - CG_Lyso_6 N_Lyso_98 1 0.000000e+00 6.265359e-06 ; 0.368479 -6.265359e-06 1.050500e-05 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 48 763 - CG_Lyso_6 CA_Lyso_98 1 1.871414e-01 4.179475e-03 ; 0.530671 2.094874e+00 1.314251e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 764 - CG_Lyso_6 CB_Lyso_98 1 0.000000e+00 1.653910e-05 ; 0.399524 -1.653910e-05 6.399500e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 48 765 - CG_Lyso_6 CA_Lyso_101 1 1.921285e-01 4.440631e-03 ; 0.533714 2.078160e+00 1.265913e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 782 - CG_Lyso_6 CB_Lyso_101 1 9.761218e-02 7.954458e-04 ; 0.448592 2.994591e+00 9.879452e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 783 - CG_Lyso_6 CG_Lyso_101 1 6.262268e-02 3.275751e-04 ; 0.416642 2.992902e+00 9.842111e-01 1.450250e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 784 - CG_Lyso_6 OD1_Lyso_101 1 0.000000e+00 2.079616e-06 ; 0.336123 -2.079616e-06 9.687375e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 48 785 - CG_Lyso_6 ND2_Lyso_101 1 1.107798e-02 1.022760e-05 ; 0.312046 2.999765e+00 9.994742e-01 1.123087e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 48 786 - CG_Lyso_6 CB_Lyso_148 1 0.000000e+00 3.870587e-05 ; 0.428859 -3.870587e-05 4.750000e-08 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 1164 - CG_Lyso_6 CG_Lyso_148 1 0.000000e+00 1.616998e-05 ; 0.398773 -1.616998e-05 8.721175e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 1165 - CG_Lyso_6 CD_Lyso_148 1 0.000000e+00 3.242633e-05 ; 0.422579 -3.242633e-05 7.325000e-07 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 1166 - CG_Lyso_6 CA_Lyso_149 1 0.000000e+00 4.317847e-05 ; 0.432785 -4.317847e-05 1.084900e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 1174 - CG_Lyso_6 CB_Lyso_149 1 0.000000e+00 5.507567e-05 ; 0.441652 -5.507567e-05 8.770000e-06 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 1175 - CG_Lyso_6 CG1_Lyso_149 1 0.000000e+00 1.226023e-05 ; 0.389680 -1.226023e-05 7.783025e-04 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 48 1176 - CG_Lyso_6 CG2_Lyso_149 1 8.243542e-02 1.123839e-03 ; 0.488763 1.511693e+00 3.554955e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 48 1177 - CG_Lyso_6 CB_Lyso_152 1 6.279831e-02 1.516489e-03 ; 0.537628 6.501249e-01 5.151395e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 1197 - CG_Lyso_6 CG2_Lyso_152 1 2.614261e-02 3.721421e-04 ; 0.492296 4.591231e-01 3.356960e-03 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 48 1199 - CG_Lyso_6 CA_Lyso_158 1 0.000000e+00 6.116084e-05 ; 0.445526 -6.116084e-05 2.422500e-06 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 1237 - CG_Lyso_6 CB_Lyso_158 1 0.000000e+00 3.274518e-05 ; 0.422924 -3.274518e-05 6.375000e-07 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 1238 - CG_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.981418e-06 ; 0.375987 -7.981418e-06 2.085075e-04 4.626000e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1241 - CG_Lyso_6 CE2_Lyso_158 1 0.000000e+00 3.469332e-06 ; 0.350768 -3.469332e-06 5.002750e-05 1.889605e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1243 - CG_Lyso_6 CE3_Lyso_158 1 8.058652e-02 5.629828e-04 ; 0.437225 2.883830e+00 7.707000e-01 5.304350e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1244 - CG_Lyso_6 CZ2_Lyso_158 1 2.880690e-02 2.792829e-04 ; 0.461769 7.428290e-01 3.785303e-02 7.158260e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1245 - CG_Lyso_6 CZ3_Lyso_158 1 1.964757e-02 3.863350e-05 ; 0.353950 2.498008e+00 9.901640e-01 3.659277e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1246 - CG_Lyso_6 CH2_Lyso_158 1 2.819701e-02 9.367908e-05 ; 0.386284 2.121796e+00 8.128744e-01 6.982797e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1247 - CG_Lyso_6 CA_Lyso_161 1 1.110098e-01 2.492148e-03 ; 0.531132 1.236200e+00 1.916843e-02 5.939250e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 48 1264 - CG_Lyso_6 CB_Lyso_161 1 7.918524e-02 7.068753e-04 ; 0.455459 2.217613e+00 6.228921e-01 4.316400e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 48 1265 - CG_Lyso_6 CG_Lyso_161 1 2.710231e-02 6.905634e-05 ; 0.369572 2.659189e+00 9.128995e-01 2.350547e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1266 - CG_Lyso_6 CD1_Lyso_161 1 1.628506e-02 2.690779e-05 ; 0.343833 2.463999e+00 9.325862e-01 3.719557e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1267 - CG_Lyso_6 CD2_Lyso_161 1 1.628506e-02 2.690779e-05 ; 0.343833 2.463999e+00 9.325862e-01 3.719557e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1268 - CG_Lyso_6 CE1_Lyso_161 1 8.800884e-03 7.862376e-06 ; 0.310340 2.462855e+00 9.891676e-01 3.955362e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1269 - CG_Lyso_6 CE2_Lyso_161 1 8.800884e-03 7.862376e-06 ; 0.310340 2.462855e+00 9.891676e-01 3.955362e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1270 - CG_Lyso_6 CZ_Lyso_161 1 9.025139e-03 6.868702e-06 ; 0.302160 2.964648e+00 9.997486e-01 1.297810e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 48 1271 - CG_Lyso_6 OH_Lyso_161 1 1.009252e-02 8.491956e-06 ; 0.307257 2.998687e+00 9.970611e-01 2.341650e-04 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 48 1272 - SD_Lyso_6 C_Lyso_6 1 0.000000e+00 2.610918e-05 ; 0.415017 -2.610918e-05 9.596469e-01 5.707387e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 49 51 - SD_Lyso_6 O_Lyso_6 1 0.000000e+00 5.008544e-06 ; 0.361667 -5.008544e-06 1.760670e-03 6.688121e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 49 52 - SD_Lyso_6 N_Lyso_7 1 0.000000e+00 5.798278e-06 ; 0.366107 -5.798278e-06 5.010891e-02 1.251682e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 49 53 - SD_Lyso_6 CA_Lyso_7 1 0.000000e+00 6.249254e-05 ; 0.446326 -6.249254e-05 4.741162e-02 8.647399e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 49 54 - SD_Lyso_6 CB_Lyso_7 1 0.000000e+00 4.537075e-06 ; 0.358700 -4.537075e-06 1.275720e-03 1.476277e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 49 55 - SD_Lyso_6 CG_Lyso_7 1 5.254807e-03 5.649459e-05 ; 0.469795 1.221931e-01 2.585037e-01 2.401835e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 49 56 - SD_Lyso_6 CD1_Lyso_7 1 1.479957e-03 5.424369e-06 ; 0.392660 1.009459e-01 4.844665e-02 6.804142e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 49 57 - SD_Lyso_6 CD2_Lyso_7 1 2.939668e-03 1.125433e-05 ; 0.395522 1.919627e-01 4.275702e-01 1.023005e-02 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 49 58 - SD_Lyso_6 CG_Lyso_10 1 0.000000e+00 4.721317e-06 ; 0.359892 -4.721317e-06 2.226000e-05 3.728195e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 49 83 - SD_Lyso_6 OD1_Lyso_10 1 0.000000e+00 1.370746e-05 ; 0.393320 -1.370746e-05 6.039937e-03 3.574572e-03 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 49 84 - SD_Lyso_6 OD2_Lyso_10 1 0.000000e+00 1.370746e-05 ; 0.393320 -1.370746e-05 6.039937e-03 3.574572e-03 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 49 85 - SD_Lyso_6 CG1_Lyso_94 1 0.000000e+00 6.140649e-06 ; 0.367862 -6.140649e-06 1.963600e-04 0.000000e+00 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 732 - SD_Lyso_6 CG2_Lyso_94 1 0.000000e+00 6.646844e-06 ; 0.370298 -6.646844e-06 9.715750e-05 1.581000e-05 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 733 - SD_Lyso_6 CA_Lyso_97 1 7.189517e-02 4.320762e-04 ; 0.426393 2.990743e+00 9.794597e-01 3.320325e-04 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 759 - SD_Lyso_6 CB_Lyso_97 1 2.730217e-02 7.102711e-05 ; 0.370855 2.623676e+00 9.735146e-01 2.714355e-03 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 760 - SD_Lyso_6 C_Lyso_97 1 2.655210e-02 5.887369e-05 ; 0.361108 2.993755e+00 9.860969e-01 0.000000e+00 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 761 - SD_Lyso_6 O_Lyso_97 1 1.787375e-02 2.687227e-05 ; 0.338466 2.972125e+00 9.394158e-01 0.000000e+00 0.001403 0.001199 8.466732e-07 0.452214 True md_ensemble 49 762 - SD_Lyso_6 N_Lyso_98 1 3.223697e-02 9.035561e-05 ; 0.375492 2.875367e+00 7.562143e-01 0.000000e+00 0.001403 0.001199 1.544132e-06 0.475436 True md_ensemble 49 763 - SD_Lyso_6 CA_Lyso_98 1 5.132925e-02 2.196947e-04 ; 0.402942 2.998129e+00 9.958132e-01 0.000000e+00 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 764 - SD_Lyso_6 CB_Lyso_98 1 6.389226e-02 4.433735e-04 ; 0.436737 2.301796e+00 2.090056e-01 0.000000e+00 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 765 - SD_Lyso_6 C_Lyso_98 1 5.210689e-03 3.497096e-05 ; 0.434312 1.940988e-01 1.853070e-03 0.000000e+00 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 766 - SD_Lyso_6 N_Lyso_101 1 0.000000e+00 1.755937e-06 ; 0.331418 -1.755937e-06 4.766700e-04 0.000000e+00 0.001403 0.001199 1.544132e-06 0.475436 True md_ensemble 49 781 - SD_Lyso_6 CA_Lyso_101 1 1.210001e-01 1.234497e-03 ; 0.465712 2.964977e+00 9.244812e-01 1.162500e-06 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 782 - SD_Lyso_6 CB_Lyso_101 1 2.268706e-02 4.290253e-05 ; 0.351656 2.999255e+00 9.983304e-01 6.812750e-05 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 49 783 - SD_Lyso_6 CG_Lyso_101 1 2.705391e-02 6.676843e-05 ; 0.367612 2.740494e+00 9.926132e-01 2.129897e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 784 - SD_Lyso_6 OD1_Lyso_101 1 0.000000e+00 1.134187e-06 ; 0.319563 -1.134187e-06 1.221650e-04 1.074230e-03 0.001403 0.001199 8.466732e-07 0.452214 True md_ensemble 49 785 - SD_Lyso_6 ND2_Lyso_101 1 5.021745e-03 3.236820e-06 ; 0.293907 1.947739e+00 9.993028e-01 1.268184e-02 0.001403 0.001199 2.659333e-06 0.497469 True md_ensemble 49 786 - SD_Lyso_6 CG_Lyso_148 1 0.000000e+00 9.884645e-06 ; 0.382748 -9.884645e-06 3.528750e-05 0.000000e+00 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 49 1165 - SD_Lyso_6 CA_Lyso_149 1 5.162592e-02 7.405586e-04 ; 0.492926 8.997382e-01 9.015160e-03 0.000000e+00 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 1174 - SD_Lyso_6 CB_Lyso_149 1 3.674254e-02 5.416759e-04 ; 0.495178 6.230729e-01 4.848242e-03 0.000000e+00 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 1175 - SD_Lyso_6 CG1_Lyso_149 1 2.950560e-03 1.879749e-05 ; 0.430559 1.157842e-01 1.554665e-03 0.000000e+00 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 1176 - SD_Lyso_6 CG2_Lyso_149 1 5.900699e-02 4.250498e-04 ; 0.439463 2.047893e+00 1.182857e-01 0.000000e+00 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 1177 - SD_Lyso_6 CB_Lyso_152 1 1.119789e-01 1.482550e-03 ; 0.486383 2.114479e+00 1.373308e-01 0.000000e+00 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 1197 - SD_Lyso_6 OG1_Lyso_152 1 2.746067e-03 1.151998e-05 ; 0.401597 1.636480e-01 1.730780e-03 0.000000e+00 0.001403 0.001199 1.169207e-06 0.464543 True md_ensemble 49 1198 - SD_Lyso_6 CG2_Lyso_152 1 6.236729e-02 4.527200e-04 ; 0.440026 2.147950e+00 1.480329e-01 0.000000e+00 0.001403 0.001199 4.838878e-06 0.522914 True md_ensemble 49 1199 - SD_Lyso_6 CA_Lyso_158 1 0.000000e+00 1.880729e-05 ; 0.403826 -1.880729e-05 7.742500e-05 0.000000e+00 0.001403 0.001199 1.336327e-05 0.569107 True md_ensemble 49 1237 - SD_Lyso_6 CD2_Lyso_158 1 0.000000e+00 1.162905e-06 ; 0.320230 -1.162905e-06 2.102175e-04 3.760217e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1241 - SD_Lyso_6 CE3_Lyso_158 1 2.649000e-02 1.186504e-04 ; 0.406005 1.478546e+00 2.571357e-01 9.343317e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1244 - SD_Lyso_6 CZ2_Lyso_158 1 4.144607e-03 2.690509e-05 ; 0.431909 1.596145e-01 3.873749e-02 2.708412e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1245 - SD_Lyso_6 CZ3_Lyso_158 1 1.038491e-02 1.673003e-05 ; 0.342386 1.611569e+00 9.871542e-01 2.661947e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1246 - SD_Lyso_6 CH2_Lyso_158 1 1.032397e-02 1.891865e-05 ; 0.349817 1.408456e+00 8.522940e-01 3.623890e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1247 - SD_Lyso_6 CB_Lyso_161 1 0.000000e+00 2.300193e-06 ; 0.338959 -2.300193e-06 1.233122e-03 1.142023e-02 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 49 1265 - SD_Lyso_6 CG_Lyso_161 1 1.406603e-02 8.159964e-05 ; 0.423890 6.061708e-01 2.394191e-02 6.150775e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1266 - SD_Lyso_6 CD1_Lyso_161 1 2.101002e-02 1.025151e-04 ; 0.411838 1.076478e+00 1.263055e-01 1.130458e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1267 - SD_Lyso_6 CD2_Lyso_161 1 2.101002e-02 1.025151e-04 ; 0.411838 1.076478e+00 1.263055e-01 1.130458e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1268 - SD_Lyso_6 CE1_Lyso_161 1 2.522469e-02 8.800013e-05 ; 0.389442 1.807625e+00 7.019822e-01 1.219665e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1269 - SD_Lyso_6 CE2_Lyso_161 1 2.522469e-02 8.800013e-05 ; 0.389442 1.807625e+00 7.019822e-01 1.219665e-02 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1270 - SD_Lyso_6 CZ_Lyso_161 1 2.841992e-02 9.275953e-05 ; 0.385144 2.176843e+00 9.428581e-01 7.158997e-03 0.001403 0.001199 2.660570e-06 0.497488 True md_ensemble 49 1271 - SD_Lyso_6 OH_Lyso_161 1 2.560564e-02 6.479120e-05 ; 0.369145 2.529853e+00 8.068095e-01 2.776202e-03 0.001403 0.001199 1.169207e-06 0.464543 True md_ensemble 49 1272 - CE_Lyso_6 C_Lyso_6 1 0.000000e+00 7.966375e-06 ; 0.375928 -7.966375e-06 9.882920e-03 2.490330e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 50 51 - CE_Lyso_6 O_Lyso_6 1 0.000000e+00 2.125663e-06 ; 0.336737 -2.125663e-06 7.040600e-04 5.789369e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 50 52 - CE_Lyso_6 N_Lyso_7 1 0.000000e+00 2.617690e-06 ; 0.342631 -2.617690e-06 6.313152e-03 5.522643e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 50 53 - CE_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.630039e-05 ; 0.415270 -2.630039e-05 6.765990e-03 7.003610e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 50 54 - CE_Lyso_6 CB_Lyso_7 1 0.000000e+00 4.135119e-06 ; 0.355938 -4.135119e-06 4.168427e-03 1.687328e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 50 55 - CE_Lyso_6 CG_Lyso_7 1 0.000000e+00 4.252020e-06 ; 0.356766 -4.252020e-06 9.437017e-03 2.820402e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 50 56 - CE_Lyso_6 CD1_Lyso_7 1 0.000000e+00 5.257666e-06 ; 0.363133 -5.257666e-06 6.699740e-03 1.313470e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 50 57 - CE_Lyso_6 CD2_Lyso_7 1 0.000000e+00 2.838045e-06 ; 0.344946 -2.838045e-06 2.328539e-02 1.503141e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 50 58 - CE_Lyso_6 CB_Lyso_10 1 0.000000e+00 1.865261e-05 ; 0.403548 -1.865261e-05 7.494250e-05 4.493407e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 50 82 - CE_Lyso_6 CG_Lyso_10 1 0.000000e+00 4.958346e-05 ; 0.437802 -4.958346e-05 8.377227e-03 6.793127e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 50 83 - CE_Lyso_6 OD1_Lyso_10 1 1.327462e-03 3.990858e-06 ; 0.379904 1.103869e-01 4.673600e-02 5.463002e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 50 84 - CE_Lyso_6 OD2_Lyso_10 1 1.327462e-03 3.990858e-06 ; 0.379904 1.103869e-01 4.673600e-02 5.463002e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 50 85 - CE_Lyso_6 CA_Lyso_94 1 6.652399e-02 1.085780e-03 ; 0.503648 1.018954e+00 1.177752e-02 7.305850e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 730 - CE_Lyso_6 CB_Lyso_94 1 5.835288e-02 8.918959e-04 ; 0.498167 9.544441e-01 1.019156e-02 2.500075e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 731 - CE_Lyso_6 CG1_Lyso_94 1 2.870801e-02 1.225754e-04 ; 0.402779 1.680904e+00 5.195121e-02 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 732 - CE_Lyso_6 CG2_Lyso_94 1 0.000000e+00 8.943272e-06 ; 0.379570 -8.943272e-06 9.135500e-04 5.708775e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 733 - CE_Lyso_6 C_Lyso_94 1 3.413474e-03 2.871268e-05 ; 0.450968 1.014518e-01 1.505502e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 734 - CE_Lyso_6 O_Lyso_94 1 1.988426e-02 7.418460e-05 ; 0.393823 1.332433e+00 2.378419e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 50 735 - CE_Lyso_6 N_Lyso_97 1 0.000000e+00 4.948764e-06 ; 0.361306 -4.948764e-06 5.367500e-06 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 50 758 - CE_Lyso_6 CA_Lyso_97 1 9.385440e-02 8.804110e-04 ; 0.459239 2.501289e+00 8.610628e-01 3.158842e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 759 - CE_Lyso_6 CB_Lyso_97 1 2.837197e-02 9.855541e-05 ; 0.389163 2.041918e+00 7.614560e-01 7.823972e-03 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 760 - CE_Lyso_6 C_Lyso_97 1 3.353772e-02 9.453260e-05 ; 0.375844 2.974579e+00 9.445996e-01 2.518775e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 761 - CE_Lyso_6 O_Lyso_97 1 1.979912e-02 3.446480e-05 ; 0.346834 2.843517e+00 7.040967e-01 6.717600e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 50 762 - CE_Lyso_6 N_Lyso_98 1 2.516278e-02 5.313925e-05 ; 0.358187 2.978802e+00 9.535859e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 50 763 - CE_Lyso_6 CA_Lyso_98 1 2.233090e-02 4.155949e-05 ; 0.350720 2.999731e+00 9.993980e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 764 - CE_Lyso_6 CB_Lyso_98 1 3.442238e-02 9.916095e-05 ; 0.377210 2.987316e+00 9.719629e-01 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 765 - CE_Lyso_6 C_Lyso_98 1 7.876459e-02 6.049734e-04 ; 0.444189 2.563692e+00 3.759813e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 766 - CE_Lyso_6 O_Lyso_98 1 2.158815e-02 1.034215e-04 ; 0.410581 1.126575e+00 1.499148e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 50 767 - CE_Lyso_6 CB_Lyso_100 1 2.532509e-02 3.140923e-04 ; 0.481117 5.104870e-01 3.766685e-03 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 775 - CE_Lyso_6 CG2_Lyso_100 1 2.994747e-03 1.875257e-05 ; 0.429322 1.195637e-01 1.567895e-03 1.079425e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 777 - CE_Lyso_6 C_Lyso_100 1 0.000000e+00 4.999663e-06 ; 0.361614 -4.999663e-06 8.125025e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 779 - CE_Lyso_6 N_Lyso_101 1 1.130935e-02 4.127329e-05 ; 0.392379 7.747229e-01 6.811550e-03 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 50 781 - CE_Lyso_6 CA_Lyso_101 1 1.373569e-01 1.709053e-03 ; 0.481376 2.759848e+00 6.967563e-01 1.431577e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 782 - CE_Lyso_6 CB_Lyso_101 1 1.942621e-02 3.878576e-05 ; 0.354852 2.432450e+00 9.902493e-01 4.239022e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 783 - CE_Lyso_6 CG_Lyso_101 1 1.736371e-02 3.881317e-05 ; 0.361595 1.941985e+00 9.541843e-01 1.226649e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 784 - CE_Lyso_6 OD1_Lyso_101 1 1.644734e-02 6.667553e-05 ; 0.399311 1.014296e+00 5.406570e-02 5.562897e-03 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 50 785 - CE_Lyso_6 ND2_Lyso_101 1 4.630593e-03 3.846744e-06 ; 0.306603 1.393542e+00 9.947924e-01 4.373607e-02 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 50 786 - CE_Lyso_6 C_Lyso_101 1 0.000000e+00 8.960014e-06 ; 0.379629 -8.960014e-06 2.897500e-06 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 787 - CE_Lyso_6 CA_Lyso_148 1 9.404890e-02 1.380612e-03 ; 0.494827 1.601680e+00 4.349658e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1163 - CE_Lyso_6 CB_Lyso_148 1 5.580939e-02 4.744974e-04 ; 0.451774 1.641046e+00 4.751006e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 1164 - CE_Lyso_6 CG_Lyso_148 1 1.811919e-02 6.895761e-05 ; 0.395131 1.190242e+00 1.729170e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 1165 - CE_Lyso_6 CD_Lyso_148 1 1.994006e-02 1.698296e-04 ; 0.451906 5.853013e-01 5.936902e-03 1.598275e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 1166 - CE_Lyso_6 NE_Lyso_148 1 0.000000e+00 4.789345e-06 ; 0.360321 -4.789345e-06 7.935000e-06 5.188525e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 50 1167 - CE_Lyso_6 C_Lyso_148 1 4.332001e-02 2.366310e-04 ; 0.419660 1.982647e+00 1.021887e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1171 - CE_Lyso_6 O_Lyso_148 1 1.921213e-02 5.768509e-05 ; 0.379823 1.599659e+00 4.329986e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 50 1172 - CE_Lyso_6 N_Lyso_149 1 3.551703e-02 1.543159e-04 ; 0.403951 2.043632e+00 1.171611e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 50 1173 - CE_Lyso_6 CA_Lyso_149 1 6.408503e-02 3.451551e-04 ; 0.418674 2.974670e+00 9.447924e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1174 - CE_Lyso_6 CB_Lyso_149 1 9.204812e-02 7.167647e-04 ; 0.445205 2.955244e+00 9.045250e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1175 - CE_Lyso_6 CG1_Lyso_149 1 6.682623e-02 4.248876e-04 ; 0.430415 2.627604e+00 4.339081e-01 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 1176 - CE_Lyso_6 CG2_Lyso_149 1 2.648226e-02 5.896963e-05 ; 0.361365 2.973184e+00 9.416490e-01 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 1177 - CE_Lyso_6 C_Lyso_149 1 4.045033e-02 3.457032e-04 ; 0.452165 1.183261e+00 1.702316e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1178 - CE_Lyso_6 CA_Lyso_152 1 1.743667e-01 2.961927e-03 ; 0.507012 2.566215e+00 3.781142e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1196 - CE_Lyso_6 CB_Lyso_152 1 3.858293e-02 1.242429e-04 ; 0.384278 2.995428e+00 9.898017e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1197 - CE_Lyso_6 OG1_Lyso_152 1 1.421871e-02 1.713837e-05 ; 0.326226 2.949110e+00 8.921707e-01 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 50 1198 - CE_Lyso_6 CG2_Lyso_152 1 2.760884e-02 6.364560e-05 ; 0.363457 2.994112e+00 9.868849e-01 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 1199 - CE_Lyso_6 CA_Lyso_158 1 3.592938e-02 5.953264e-04 ; 0.504914 5.421062e-01 4.145272e-03 1.229430e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1237 - CE_Lyso_6 CB_Lyso_158 1 0.000000e+00 5.393664e-06 ; 0.363907 -5.393664e-06 3.706425e-04 7.292910e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 1238 - CE_Lyso_6 CD2_Lyso_158 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.830565e-03 2.504301e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1241 - CE_Lyso_6 CE2_Lyso_158 1 0.000000e+00 3.293910e-06 ; 0.349255 -3.293910e-06 5.623875e-04 3.943496e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1243 - CE_Lyso_6 CE3_Lyso_158 1 1.710406e-02 5.973484e-05 ; 0.389513 1.224365e+00 5.855354e-01 3.761734e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1244 - CE_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 1.941613e-02 5.995096e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1245 - CE_Lyso_6 CZ3_Lyso_158 1 8.640689e-03 1.565800e-05 ; 0.349165 1.192067e+00 9.750116e-01 6.734316e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1246 - CE_Lyso_6 CH2_Lyso_158 1 1.216836e-02 3.892630e-05 ; 0.383856 9.509565e-01 6.626578e-01 7.858547e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1247 - CE_Lyso_6 CB_Lyso_160 1 0.000000e+00 1.055768e-05 ; 0.384855 -1.055768e-05 2.582825e-04 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 50 1260 - CE_Lyso_6 CA_Lyso_161 1 0.000000e+00 1.114962e-05 ; 0.386609 -1.114962e-05 7.091225e-04 1.540138e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 50 1264 - CE_Lyso_6 CB_Lyso_161 1 0.000000e+00 8.118371e-05 ; 0.456165 -8.118371e-05 5.270823e-02 5.720568e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 50 1265 - CE_Lyso_6 CG_Lyso_161 1 2.388508e-02 1.270023e-04 ; 0.417780 1.123006e+00 4.568819e-01 3.684109e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1266 - CE_Lyso_6 CD1_Lyso_161 1 1.069623e-02 2.471750e-05 ; 0.363604 1.157169e+00 6.229968e-01 4.653178e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1267 - CE_Lyso_6 CD2_Lyso_161 1 1.069623e-02 2.471750e-05 ; 0.363604 1.157169e+00 6.229968e-01 4.653178e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1268 - CE_Lyso_6 CE1_Lyso_161 1 4.631550e-03 4.055174e-06 ; 0.309300 1.322462e+00 9.374135e-01 4.833359e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1269 - CE_Lyso_6 CE2_Lyso_161 1 4.631550e-03 4.055174e-06 ; 0.309300 1.322462e+00 9.374135e-01 4.833359e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1270 - CE_Lyso_6 CZ_Lyso_161 1 6.522956e-03 7.315436e-06 ; 0.322329 1.454081e+00 9.903697e-01 3.801520e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 50 1271 - CE_Lyso_6 OH_Lyso_161 1 4.969648e-03 3.369075e-06 ; 0.296390 1.832655e+00 9.804565e-01 1.610538e-02 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 50 1272 - C_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.471024e-05 ; 0.413117 -2.471024e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 51 56 - C_Lyso_6 CD1_Lyso_7 1 0.000000e+00 9.414785e-06 ; 0.381198 -9.414785e-06 5.067185e-01 4.251399e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 51 57 - C_Lyso_6 CD2_Lyso_7 1 0.000000e+00 5.302541e-06 ; 0.363391 -5.302541e-06 9.299862e-01 6.426402e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 51 58 - C_Lyso_6 O_Lyso_7 1 0.000000e+00 8.300326e-06 ; 0.377217 -8.300326e-06 9.991096e-01 9.359532e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 51 60 - C_Lyso_6 N_Lyso_8 1 0.000000e+00 1.145403e-06 ; 0.319826 -1.145403e-06 1.000000e+00 9.645502e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 51 61 - C_Lyso_6 CA_Lyso_8 1 0.000000e+00 4.626498e-06 ; 0.359284 -4.626498e-06 1.000000e+00 8.095132e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 51 62 - C_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.335360e-05 ; 0.392464 -1.335360e-05 5.609545e-01 1.984852e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 51 63 - C_Lyso_6 CG_Lyso_8 1 0.000000e+00 6.200473e-06 ; 0.368159 -6.200473e-06 9.945600e-04 1.867692e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 51 64 - C_Lyso_6 C_Lyso_8 1 3.584371e-03 1.816066e-05 ; 0.414432 1.768619e-01 9.641102e-01 3.094024e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 51 70 - C_Lyso_6 N_Lyso_9 1 2.245449e-03 3.780379e-06 ; 0.344910 3.334349e-01 9.999898e-01 1.528025e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 51 72 - C_Lyso_6 CA_Lyso_9 1 5.236477e-03 2.463273e-05 ; 0.409335 2.782953e-01 9.999897e-01 4.464627e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 51 73 - C_Lyso_6 CB_Lyso_9 1 4.093673e-03 1.561526e-05 ; 0.395281 2.682978e-01 9.999312e-01 5.422375e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 51 74 - C_Lyso_6 CG1_Lyso_9 1 7.477340e-03 6.243462e-05 ; 0.450415 2.238766e-01 6.744390e-01 8.675605e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 51 75 - C_Lyso_6 CG2_Lyso_9 1 4.275318e-03 3.060545e-05 ; 0.439007 1.493063e-01 9.117404e-02 5.000070e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 51 76 - C_Lyso_6 CD_Lyso_9 1 5.123749e-03 3.891927e-05 ; 0.443366 1.686362e-01 1.429518e-01 5.383352e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 51 77 - C_Lyso_6 C_Lyso_9 1 7.750272e-03 4.880580e-05 ; 0.429727 3.076823e-01 5.334283e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 51 78 - C_Lyso_6 N_Lyso_10 1 3.483134e-03 8.939487e-06 ; 0.370019 3.392875e-01 9.862408e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 51 80 - C_Lyso_6 CA_Lyso_10 1 1.132006e-02 9.448147e-05 ; 0.450384 3.390710e-01 9.820973e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 51 81 - C_Lyso_6 CB_Lyso_10 1 6.125831e-03 2.767472e-05 ; 0.406587 3.389899e-01 9.805503e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 51 82 - C_Lyso_6 CG_Lyso_10 1 4.433330e-03 1.456637e-05 ; 0.385570 3.373252e-01 9.493167e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 51 83 - C_Lyso_6 OD1_Lyso_10 1 2.101898e-03 3.943857e-06 ; 0.351198 2.800544e-01 3.117151e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 51 84 - C_Lyso_6 OD2_Lyso_10 1 2.101898e-03 3.943857e-06 ; 0.351198 2.800544e-01 3.117151e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 51 85 - C_Lyso_6 CB_Lyso_101 1 0.000000e+00 9.105089e-06 ; 0.380137 -9.105089e-06 6.322750e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 51 783 - C_Lyso_6 ND2_Lyso_101 1 4.521559e-02 1.772969e-04 ; 0.397102 2.882805e+00 7.689311e-01 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 51 786 - C_Lyso_6 CB_Lyso_161 1 0.000000e+00 7.246795e-06 ; 0.372974 -7.246795e-06 4.549000e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 51 1265 - C_Lyso_6 CG_Lyso_161 1 1.465939e-02 9.583601e-05 ; 0.432416 5.605867e-01 4.214455e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1266 - C_Lyso_6 CD1_Lyso_161 1 3.880942e-02 1.473307e-04 ; 0.394966 2.555765e+00 3.693584e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1267 - C_Lyso_6 CD2_Lyso_161 1 3.880942e-02 1.473307e-04 ; 0.394966 2.555765e+00 3.693584e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1268 - C_Lyso_6 CE1_Lyso_161 1 2.667079e-02 6.697982e-05 ; 0.368682 2.655020e+00 4.614158e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1269 - C_Lyso_6 CE2_Lyso_161 1 2.667079e-02 6.697982e-05 ; 0.368682 2.655020e+00 4.614158e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1270 - C_Lyso_6 CZ_Lyso_161 1 6.122918e-02 3.737611e-04 ; 0.427503 2.507627e+00 3.315704e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 51 1271 - C_Lyso_6 OH_Lyso_161 1 1.089610e-02 2.998278e-05 ; 0.374340 9.899428e-01 1.103585e-02 0.000000e+00 0.001403 0.001199 1.141961e-06 0.463631 True md_ensemble 51 1272 - O_Lyso_6 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 52 - O_Lyso_6 CB_Lyso_7 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998669e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 52 55 - O_Lyso_6 CG_Lyso_7 1 0.000000e+00 4.515837e-05 ; 0.434405 -4.515837e-05 9.604796e-01 8.655949e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 52 56 - O_Lyso_6 CD1_Lyso_7 1 0.000000e+00 2.566797e-05 ; 0.414428 -2.566797e-05 9.118913e-02 2.259892e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 52 57 - O_Lyso_6 CD2_Lyso_7 1 0.000000e+00 1.351007e-05 ; 0.392845 -1.351007e-05 3.971445e-01 3.122913e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 52 58 - O_Lyso_6 C_Lyso_7 1 0.000000e+00 9.040574e-07 ; 0.313581 -9.040574e-07 1.000000e+00 9.851167e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 52 59 - O_Lyso_6 O_Lyso_7 1 0.000000e+00 7.124516e-06 ; 0.372446 -7.124516e-06 1.000000e+00 9.059845e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 52 60 - O_Lyso_6 N_Lyso_8 1 0.000000e+00 2.002630e-06 ; 0.335068 -2.002630e-06 9.996648e-01 6.871122e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 52 61 - O_Lyso_6 CA_Lyso_8 1 0.000000e+00 5.901447e-06 ; 0.366646 -5.901447e-06 9.973372e-01 5.422553e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 52 62 - O_Lyso_6 CB_Lyso_8 1 0.000000e+00 2.360130e-06 ; 0.339686 -2.360130e-06 2.426538e-03 2.174998e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 52 63 - O_Lyso_6 CG_Lyso_8 1 0.000000e+00 5.496848e-06 ; 0.364482 -5.496848e-06 1.900750e-05 2.235360e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 52 64 - O_Lyso_6 C_Lyso_8 1 1.879966e-03 4.709433e-06 ; 0.368527 1.876167e-01 8.578747e-01 2.233555e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 52 70 - O_Lyso_6 O_Lyso_8 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.136677e-01 8.154887e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 52 71 - O_Lyso_6 N_Lyso_9 1 5.253493e-04 2.619341e-07 ; 0.281594 2.634173e-01 9.997013e-01 5.960812e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 52 72 - O_Lyso_6 CA_Lyso_9 1 1.220917e-03 1.474805e-06 ; 0.326343 2.526839e-01 1.000000e+00 7.346468e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 52 73 - O_Lyso_6 CB_Lyso_9 1 9.533198e-04 9.575389e-07 ; 0.316461 2.372798e-01 9.999999e-01 9.912117e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 52 74 - O_Lyso_6 CG1_Lyso_9 1 3.100211e-03 1.138417e-05 ; 0.392782 2.110674e-01 7.354094e-01 1.213558e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 52 75 - O_Lyso_6 CG2_Lyso_9 1 2.315418e-03 5.694818e-06 ; 0.367402 2.353527e-01 7.553950e-01 7.773482e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 52 76 - O_Lyso_6 CD_Lyso_9 1 1.629477e-03 5.835982e-06 ; 0.391151 1.137424e-01 7.564219e-02 8.283367e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 52 77 - O_Lyso_6 C_Lyso_9 1 2.028689e-03 3.027700e-06 ; 0.338052 3.398272e-01 9.966451e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 52 78 - O_Lyso_6 O_Lyso_9 1 6.873180e-03 4.728330e-05 ; 0.436106 2.497743e-01 3.658578e-01 2.844220e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 52 79 - O_Lyso_6 N_Lyso_10 1 4.530850e-04 1.509457e-07 ; 0.263294 3.399997e-01 9.999938e-01 1.255225e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 52 80 - O_Lyso_6 CA_Lyso_10 1 2.430365e-03 4.343255e-06 ; 0.348357 3.399912e-01 9.998286e-01 8.569500e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 52 81 - O_Lyso_6 CB_Lyso_10 1 1.270336e-03 1.186752e-06 ; 0.312661 3.399516e-01 9.990585e-01 2.487925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 52 82 - O_Lyso_6 CG_Lyso_10 1 8.147078e-04 4.881643e-07 ; 0.290354 3.399208e-01 9.984618e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 52 83 - O_Lyso_6 OD1_Lyso_10 1 1.004833e-03 7.429263e-07 ; 0.300706 3.397674e-01 9.954877e-01 5.588725e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 52 84 - O_Lyso_6 OD2_Lyso_10 1 1.004833e-03 7.429263e-07 ; 0.300706 3.397674e-01 9.954877e-01 5.588725e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 52 85 - O_Lyso_6 C_Lyso_10 1 0.000000e+00 1.197288e-06 ; 0.321009 -1.197288e-06 6.962750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 52 86 - O_Lyso_6 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 87 - O_Lyso_6 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 93 - O_Lyso_6 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 94 - O_Lyso_6 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 96 - O_Lyso_6 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 100 - O_Lyso_6 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 108 - O_Lyso_6 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 119 - O_Lyso_6 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 127 - O_Lyso_6 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 136 - O_Lyso_6 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 144 - O_Lyso_6 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 156 - O_Lyso_6 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 165 - O_Lyso_6 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 170 - O_Lyso_6 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 171 - O_Lyso_6 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 173 - O_Lyso_6 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 180 - O_Lyso_6 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 186 - O_Lyso_6 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 187 - O_Lyso_6 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 189 - O_Lyso_6 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 193 - O_Lyso_6 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 205 - O_Lyso_6 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 217 - O_Lyso_6 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 224 - O_Lyso_6 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 232 - O_Lyso_6 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 236 - O_Lyso_6 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 244 - O_Lyso_6 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 248 - O_Lyso_6 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 258 - O_Lyso_6 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 266 - O_Lyso_6 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 274 - O_Lyso_6 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 281 - O_Lyso_6 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 290 - O_Lyso_6 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 296 - O_Lyso_6 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 303 - O_Lyso_6 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 309 - O_Lyso_6 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 317 - O_Lyso_6 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 322 - O_Lyso_6 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 325 - O_Lyso_6 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 330 - O_Lyso_6 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 335 - O_Lyso_6 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 344 - O_Lyso_6 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 350 - O_Lyso_6 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 356 - O_Lyso_6 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 357 - O_Lyso_6 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 359 - O_Lyso_6 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 367 - O_Lyso_6 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 372 - O_Lyso_6 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 373 - O_Lyso_6 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 375 - O_Lyso_6 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 384 - O_Lyso_6 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 389 - O_Lyso_6 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 397 - O_Lyso_6 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 401 - O_Lyso_6 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 412 - O_Lyso_6 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 417 - O_Lyso_6 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 420 - O_Lyso_6 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 427 - O_Lyso_6 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 432 - O_Lyso_6 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 435 - O_Lyso_6 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 439 - O_Lyso_6 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 446 - O_Lyso_6 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 454 - O_Lyso_6 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 461 - O_Lyso_6 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 470 - O_Lyso_6 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 475 - O_Lyso_6 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 476 - O_Lyso_6 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 478 - O_Lyso_6 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 484 - O_Lyso_6 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 485 - O_Lyso_6 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 487 - O_Lyso_6 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 492 - O_Lyso_6 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 498 - O_Lyso_6 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 499 - O_Lyso_6 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 501 - O_Lyso_6 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 510 - O_Lyso_6 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 518 - O_Lyso_6 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 529 - O_Lyso_6 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 534 - O_Lyso_6 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 537 - O_Lyso_6 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 543 - O_Lyso_6 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 546 - O_Lyso_6 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 551 - O_Lyso_6 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 552 - O_Lyso_6 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 554 - O_Lyso_6 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 561 - O_Lyso_6 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 566 - O_Lyso_6 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 567 - O_Lyso_6 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 569 - O_Lyso_6 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 574 - O_Lyso_6 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 579 - O_Lyso_6 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 586 - O_Lyso_6 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 597 - O_Lyso_6 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 601 - O_Lyso_6 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 609 - O_Lyso_6 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 617 - O_Lyso_6 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 628 - O_Lyso_6 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 633 - O_Lyso_6 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 636 - O_Lyso_6 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 641 - O_Lyso_6 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 650 - O_Lyso_6 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 658 - O_Lyso_6 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 667 - O_Lyso_6 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 674 - O_Lyso_6 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 681 - O_Lyso_6 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 693 - O_Lyso_6 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 698 - O_Lyso_6 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 699 - O_Lyso_6 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 701 - O_Lyso_6 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 707 - O_Lyso_6 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 715 - O_Lyso_6 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 720 - O_Lyso_6 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 721 - O_Lyso_6 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 723 - O_Lyso_6 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 728 - O_Lyso_6 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 735 - O_Lyso_6 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 746 - O_Lyso_6 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 757 - O_Lyso_6 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 762 - O_Lyso_6 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 767 - O_Lyso_6 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 772 - O_Lyso_6 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 780 - O_Lyso_6 CG_Lyso_101 1 0.000000e+00 1.100921e-06 ; 0.318772 -1.100921e-06 1.291500e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 784 - O_Lyso_6 OD1_Lyso_101 1 0.000000e+00 3.135902e-06 ; 0.347827 -3.135902e-06 8.842425e-04 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 52 785 - O_Lyso_6 ND2_Lyso_101 1 1.935147e-02 3.877875e-05 ; 0.355069 2.414204e+00 2.689117e-01 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 52 786 - O_Lyso_6 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 788 - O_Lyso_6 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 796 - O_Lyso_6 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 803 - O_Lyso_6 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 814 - O_Lyso_6 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 820 - O_Lyso_6 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 823 - O_Lyso_6 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 831 - O_Lyso_6 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 835 - O_Lyso_6 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 841 - O_Lyso_6 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 842 - O_Lyso_6 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 844 - O_Lyso_6 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 851 - O_Lyso_6 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 855 - O_Lyso_6 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 862 - O_Lyso_6 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 867 - O_Lyso_6 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 871 - O_Lyso_6 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 882 - O_Lyso_6 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 889 - O_Lyso_6 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 894 - O_Lyso_6 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 897 - O_Lyso_6 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 903 - O_Lyso_6 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 911 - O_Lyso_6 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 922 - O_Lyso_6 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 930 - O_Lyso_6 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 938 - O_Lyso_6 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 944 - O_Lyso_6 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 947 - O_Lyso_6 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 953 - O_Lyso_6 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 956 - O_Lyso_6 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 965 - O_Lyso_6 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 976 - O_Lyso_6 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 990 - O_Lyso_6 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 995 - O_Lyso_6 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 996 - O_Lyso_6 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 998 - O_Lyso_6 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1004 - O_Lyso_6 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1005 - O_Lyso_6 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1007 - O_Lyso_6 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1012 - O_Lyso_6 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1017 - O_Lyso_6 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1024 - O_Lyso_6 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1029 - O_Lyso_6 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1032 - O_Lyso_6 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1040 - O_Lyso_6 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1045 - O_Lyso_6 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1054 - O_Lyso_6 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1060 - O_Lyso_6 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1071 - O_Lyso_6 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1085 - O_Lyso_6 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1097 - O_Lyso_6 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1102 - O_Lyso_6 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1105 - O_Lyso_6 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1111 - O_Lyso_6 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1114 - O_Lyso_6 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1121 - O_Lyso_6 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1128 - O_Lyso_6 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1133 - O_Lyso_6 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1136 - O_Lyso_6 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1147 - O_Lyso_6 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1152 - O_Lyso_6 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1161 - O_Lyso_6 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1172 - O_Lyso_6 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1179 - O_Lyso_6 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1187 - O_Lyso_6 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1194 - O_Lyso_6 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1201 - O_Lyso_6 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1206 - O_Lyso_6 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1217 - O_Lyso_6 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1224 - O_Lyso_6 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1228 - O_Lyso_6 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1235 - O_Lyso_6 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1249 - O_Lyso_6 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1254 - O_Lyso_6 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1255 - O_Lyso_6 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1257 - O_Lyso_6 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1262 - O_Lyso_6 CB_Lyso_161 1 0.000000e+00 3.289301e-06 ; 0.349214 -3.289301e-06 1.710500e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 52 1265 - O_Lyso_6 CD1_Lyso_161 1 1.568742e-02 2.394357e-05 ; 0.339317 2.569532e+00 3.809367e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 1267 - O_Lyso_6 CD2_Lyso_161 1 1.568742e-02 2.394357e-05 ; 0.339317 2.569532e+00 3.809367e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 1268 - O_Lyso_6 CE1_Lyso_161 1 8.472806e-03 6.750443e-06 ; 0.304474 2.658657e+00 4.651937e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 1269 - O_Lyso_6 CE2_Lyso_161 1 8.472806e-03 6.750443e-06 ; 0.304474 2.658657e+00 4.651937e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 1270 - O_Lyso_6 CZ_Lyso_161 1 3.252700e-02 1.002916e-04 ; 0.381508 2.637325e+00 4.434691e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 52 1271 - O_Lyso_6 OH_Lyso_161 1 7.696214e-03 9.196579e-06 ; 0.325755 1.610156e+00 4.433101e-02 0.000000e+00 0.001403 0.001199 3.634061e-07 0.421438 True md_ensemble 52 1272 - O_Lyso_6 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 52 1274 - O_Lyso_6 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1283 - O_Lyso_6 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 52 1284 - N_Lyso_7 CD1_Lyso_7 1 0.000000e+00 4.940153e-06 ; 0.361253 -4.940153e-06 9.999851e-01 9.960978e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 53 57 - N_Lyso_7 CD2_Lyso_7 1 0.000000e+00 1.976534e-06 ; 0.334702 -1.976534e-06 9.989209e-01 8.850086e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 53 58 - N_Lyso_7 CA_Lyso_8 1 0.000000e+00 3.429803e-06 ; 0.350434 -3.429803e-06 9.999949e-01 9.999312e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 53 62 - N_Lyso_7 CB_Lyso_8 1 0.000000e+00 5.114093e-06 ; 0.362296 -5.114093e-06 6.726939e-01 1.865446e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 53 63 - N_Lyso_7 CG_Lyso_8 1 0.000000e+00 3.432485e-06 ; 0.350456 -3.432485e-06 3.897450e-04 1.034267e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 53 64 - N_Lyso_7 C_Lyso_8 1 2.416156e-03 1.209048e-05 ; 0.413574 1.207109e-01 3.790464e-01 3.624821e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 53 70 - N_Lyso_7 N_Lyso_9 1 3.960296e-03 1.224894e-05 ; 0.381706 3.201082e-01 7.986142e-01 1.581307e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 53 72 - N_Lyso_7 CA_Lyso_9 1 1.322226e-02 1.360165e-04 ; 0.466353 3.213362e-01 6.966367e-01 1.346837e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 53 73 - N_Lyso_7 CB_Lyso_9 1 1.176377e-02 1.283229e-04 ; 0.470934 2.696056e-01 3.237054e-01 1.711295e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 53 74 - N_Lyso_7 CG1_Lyso_9 1 0.000000e+00 8.183065e-06 ; 0.376770 -8.183065e-06 9.375000e-07 3.106550e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 53 75 - N_Lyso_7 CG2_Lyso_9 1 0.000000e+00 4.065838e-06 ; 0.355437 -4.065838e-06 5.544500e-05 7.895625e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 53 76 - N_Lyso_7 N_Lyso_10 1 3.262816e-03 1.242763e-05 ; 0.395184 2.141592e-01 8.655086e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 53 80 - N_Lyso_7 CA_Lyso_10 1 1.245790e-02 1.348844e-04 ; 0.470348 2.876523e-01 3.613456e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 53 81 - N_Lyso_7 CB_Lyso_10 1 7.602075e-03 4.542418e-05 ; 0.425983 3.180660e-01 6.527795e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 53 82 - N_Lyso_7 CG_Lyso_10 1 4.050037e-03 1.872534e-05 ; 0.408158 2.189920e-01 9.507910e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 53 83 - N_Lyso_7 OD1_Lyso_10 1 1.076093e-03 2.153319e-06 ; 0.354985 1.344407e-01 1.836739e-02 9.042500e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 53 84 - N_Lyso_7 OD2_Lyso_10 1 1.076093e-03 2.153319e-06 ; 0.354985 1.344407e-01 1.836739e-02 9.042500e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 53 85 - N_Lyso_7 CD_Lyso_29 1 3.794220e-03 2.632443e-05 ; 0.436723 1.367181e-01 1.919907e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 53 242 - N_Lyso_7 CE1_Lyso_67 1 0.000000e+00 2.579436e-06 ; 0.342211 -2.579436e-06 1.227750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 53 525 - N_Lyso_7 CE2_Lyso_67 1 0.000000e+00 2.579436e-06 ; 0.342211 -2.579436e-06 1.227750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 53 526 - N_Lyso_7 CB_Lyso_101 1 0.000000e+00 5.405171e-06 ; 0.363972 -5.405171e-06 5.069000e-05 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 53 783 - N_Lyso_7 CG_Lyso_101 1 0.000000e+00 1.764497e-06 ; 0.331552 -1.764497e-06 3.822800e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 53 784 - N_Lyso_7 ND2_Lyso_101 1 3.434591e-02 1.204175e-04 ; 0.389765 2.449066e+00 2.907736e-01 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 53 786 - N_Lyso_7 CD1_Lyso_161 1 0.000000e+00 2.795351e-06 ; 0.344511 -2.795351e-06 3.852500e-06 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 53 1267 - N_Lyso_7 CD2_Lyso_161 1 0.000000e+00 2.795351e-06 ; 0.344511 -2.795351e-06 3.852500e-06 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 53 1268 - N_Lyso_7 CE1_Lyso_161 1 0.000000e+00 2.165001e-06 ; 0.337252 -2.165001e-06 6.407000e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 53 1269 - N_Lyso_7 CE2_Lyso_161 1 0.000000e+00 2.165001e-06 ; 0.337252 -2.165001e-06 6.407000e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 53 1270 - CA_Lyso_7 CB_Lyso_8 1 0.000000e+00 5.561515e-05 ; 0.442011 -5.561515e-05 9.999960e-01 9.999764e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 63 - CA_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.613637e-04 ; 0.483041 -1.613637e-04 2.439412e-01 8.633022e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 64 - CA_Lyso_7 CD_Lyso_8 1 0.000000e+00 2.869654e-05 ; 0.418298 -2.869654e-05 1.523057e-03 2.928814e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 65 - CA_Lyso_7 C_Lyso_8 1 0.000000e+00 8.243194e-06 ; 0.377000 -8.243194e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 70 - CA_Lyso_7 O_Lyso_8 1 0.000000e+00 4.861801e-05 ; 0.437086 -4.861801e-05 9.169130e-02 7.079574e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 54 71 - CA_Lyso_7 N_Lyso_9 1 0.000000e+00 2.162192e-06 ; 0.337216 -2.162192e-06 1.000000e+00 4.286916e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 54 72 - CA_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.366934e-05 ; 0.393229 -1.366934e-05 9.999976e-01 4.032151e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 73 - CA_Lyso_7 CB_Lyso_9 1 7.504351e-03 1.488432e-04 ; 0.520279 9.458828e-02 9.993581e-01 1.588258e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 74 - CA_Lyso_7 CG1_Lyso_9 1 0.000000e+00 2.640605e-05 ; 0.415408 -2.640605e-05 1.637385e-03 1.598113e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 75 - CA_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.751720e-05 ; 0.401441 -1.751720e-05 1.202240e-03 6.726689e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 54 76 - CA_Lyso_7 CD_Lyso_9 1 0.000000e+00 2.833792e-05 ; 0.417860 -2.833792e-05 4.289250e-05 5.160703e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 54 77 - CA_Lyso_7 C_Lyso_9 1 8.470046e-03 8.438226e-05 ; 0.463868 2.125497e-01 9.840831e-01 1.577775e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 78 - CA_Lyso_7 N_Lyso_10 1 4.111919e-03 1.243227e-05 ; 0.380263 3.399999e-01 9.999988e-01 1.259412e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 54 80 - CA_Lyso_7 CA_Lyso_10 1 6.478095e-03 3.929960e-05 ; 0.427061 2.669602e-01 1.000000e+00 5.565637e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 81 - CA_Lyso_7 CB_Lyso_10 1 3.578217e-03 1.048953e-05 ; 0.378310 3.051529e-01 9.999996e-01 2.648360e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 82 - CA_Lyso_7 CG_Lyso_10 1 7.288545e-03 4.172067e-05 ; 0.422946 3.183247e-01 9.950791e-01 2.039850e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 83 - CA_Lyso_7 OD1_Lyso_10 1 3.952872e-03 1.415820e-05 ; 0.391155 2.759036e-01 3.823702e-01 1.788432e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 54 84 - CA_Lyso_7 OD2_Lyso_10 1 3.952872e-03 1.415820e-05 ; 0.391155 2.759036e-01 3.823702e-01 1.788432e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 54 85 - CA_Lyso_7 C_Lyso_10 1 1.434089e-02 1.526681e-04 ; 0.469024 3.367781e-01 9.392717e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 86 - CA_Lyso_7 N_Lyso_11 1 7.165777e-03 3.777221e-05 ; 0.417175 3.398555e-01 9.971935e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 54 88 - CA_Lyso_7 CA_Lyso_11 1 2.190354e-02 3.528338e-04 ; 0.502546 3.399371e-01 9.987779e-01 2.072250e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 89 - CA_Lyso_7 CB_Lyso_11 1 1.539529e-02 1.750549e-04 ; 0.474203 3.384865e-01 9.709983e-01 6.714625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 90 - CA_Lyso_7 CG_Lyso_11 1 1.443353e-02 1.619646e-04 ; 0.473160 3.215624e-01 6.987049e-01 7.929750e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 91 - CA_Lyso_7 CD_Lyso_11 1 4.693297e-03 6.298456e-05 ; 0.487483 8.743030e-02 7.362805e-03 1.062650e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 92 - CA_Lyso_7 OE1_Lyso_11 1 0.000000e+00 4.712130e-06 ; 0.359833 -4.712130e-06 9.459500e-05 1.249325e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 54 93 - CA_Lyso_7 OE2_Lyso_11 1 0.000000e+00 4.712130e-06 ; 0.359833 -4.712130e-06 9.459500e-05 1.249325e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 54 94 - CA_Lyso_7 O_Lyso_11 1 0.000000e+00 5.029154e-06 ; 0.361791 -5.029154e-06 3.336950e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 54 96 - CA_Lyso_7 N_Lyso_12 1 1.101066e-02 1.186185e-04 ; 0.469955 2.555135e-01 1.934237e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 54 97 - CA_Lyso_7 CA_Lyso_12 1 1.875689e-02 4.421973e-04 ; 0.535479 1.989049e-01 6.433526e-02 2.921325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 98 - CA_Lyso_7 C_Lyso_12 1 0.000000e+00 1.844850e-05 ; 0.403178 -1.844850e-05 8.739250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 99 - CA_Lyso_7 O_Lyso_12 1 3.538727e-03 2.958431e-05 ; 0.450508 1.058212e-01 1.052822e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 54 100 - CA_Lyso_7 CA_Lyso_29 1 0.000000e+00 8.680113e-05 ; 0.458716 -8.680113e-05 1.578175e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 238 - CA_Lyso_7 CB_Lyso_29 1 3.186893e-02 7.662738e-04 ; 0.537241 3.313531e-01 8.452336e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 54 239 - CA_Lyso_7 CG1_Lyso_29 1 2.110524e-02 3.405280e-04 ; 0.502682 3.270152e-01 7.768604e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 54 240 - CA_Lyso_7 CG2_Lyso_29 1 1.165652e-02 1.002881e-04 ; 0.452668 3.387104e-01 9.752344e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 54 241 - CA_Lyso_7 CD_Lyso_29 1 6.311852e-03 2.990447e-05 ; 0.409823 3.330562e-01 8.736938e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 54 242 - CA_Lyso_7 CD1_Lyso_67 1 0.000000e+00 1.513350e-05 ; 0.396578 -1.513350e-05 4.685425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 523 - CA_Lyso_7 CD2_Lyso_67 1 0.000000e+00 1.513350e-05 ; 0.396578 -1.513350e-05 4.685425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 524 - CA_Lyso_7 CE1_Lyso_67 1 1.094714e-02 1.056763e-04 ; 0.461437 2.835069e-01 3.333610e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 525 - CA_Lyso_7 CE2_Lyso_67 1 1.094714e-02 1.056763e-04 ; 0.461437 2.835069e-01 3.333610e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 526 - CA_Lyso_7 CZ_Lyso_67 1 9.133538e-03 6.604563e-05 ; 0.439745 3.157723e-01 6.243040e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 54 527 - CA_Lyso_7 CG2_Lyso_71 1 0.000000e+00 3.775528e-05 ; 0.427971 -3.775528e-05 2.711250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 54 559 - CA_Lyso_7 CA_Lyso_101 1 2.036006e-01 6.702951e-03 ; 0.566128 1.546080e+00 3.839877e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 54 782 - CA_Lyso_7 CB_Lyso_101 1 1.519238e-01 3.320433e-03 ; 0.528764 1.737788e+00 5.901779e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 54 783 - CA_Lyso_7 CG_Lyso_101 1 1.199306e-01 1.478528e-03 ; 0.480636 2.432040e+00 2.798831e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 784 - CA_Lyso_7 OD1_Lyso_101 1 3.228229e-02 2.438579e-04 ; 0.442958 1.068395e+00 1.315815e-02 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 54 785 - CA_Lyso_7 ND2_Lyso_101 1 7.674963e-02 4.946307e-04 ; 0.431387 2.977224e+00 9.502169e-01 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 54 786 - CA_Lyso_7 CB_Lyso_104 1 0.000000e+00 5.512446e-05 ; 0.441684 -5.512446e-05 8.680000e-06 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 54 806 - CA_Lyso_7 CD1_Lyso_104 1 0.000000e+00 1.444058e-05 ; 0.395032 -1.444058e-05 5.862650e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 808 - CA_Lyso_7 CD2_Lyso_104 1 0.000000e+00 1.444058e-05 ; 0.395032 -1.444058e-05 5.862650e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 809 - CA_Lyso_7 CE1_Lyso_104 1 3.373359e-02 4.482099e-04 ; 0.486672 6.347223e-01 4.976537e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 810 - CA_Lyso_7 CE2_Lyso_104 1 3.373359e-02 4.482099e-04 ; 0.486672 6.347223e-01 4.976537e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 811 - CA_Lyso_7 CZ_Lyso_104 1 6.032902e-03 8.831097e-05 ; 0.494593 1.030334e-01 1.510850e-03 7.681250e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 812 - CA_Lyso_7 CD_Lyso_145 1 0.000000e+00 7.176306e-05 ; 0.451501 -7.176306e-05 2.575000e-07 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 54 1141 - CA_Lyso_7 CZ_Lyso_145 1 1.256365e-02 1.882347e-04 ; 0.496513 2.096390e-01 1.918772e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 1143 - CA_Lyso_7 NH1_Lyso_145 1 5.345974e-02 5.779657e-04 ; 0.470232 1.236208e+00 1.916879e-02 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 54 1144 - CA_Lyso_7 NH2_Lyso_145 1 5.345974e-02 5.779657e-04 ; 0.470232 1.236208e+00 1.916879e-02 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 54 1145 - CA_Lyso_7 CD1_Lyso_161 1 0.000000e+00 2.010798e-05 ; 0.406082 -2.010798e-05 3.160000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 1267 - CA_Lyso_7 CD2_Lyso_161 1 0.000000e+00 2.010798e-05 ; 0.406082 -2.010798e-05 3.160000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 1268 - CA_Lyso_7 CE1_Lyso_161 1 3.080870e-02 4.626254e-04 ; 0.496698 5.129291e-01 3.787365e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 1269 - CA_Lyso_7 CE2_Lyso_161 1 3.080870e-02 4.626254e-04 ; 0.496698 5.129291e-01 3.787365e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 54 1270 - CB_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.113017e-05 ; 0.431036 -4.113017e-05 9.999996e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 62 - CB_Lyso_7 CB_Lyso_8 1 0.000000e+00 2.694143e-05 ; 0.416104 -2.694143e-05 6.393458e-01 4.982554e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 63 - CB_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.088272e-04 ; 0.467442 -1.088272e-04 5.610230e-02 1.428870e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 64 - CB_Lyso_7 CD_Lyso_8 1 0.000000e+00 2.139929e-05 ; 0.408194 -2.139929e-05 6.932500e-06 2.881847e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 65 - CB_Lyso_7 C_Lyso_8 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.254120e-03 5.817235e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 70 - CB_Lyso_7 CA_Lyso_9 1 0.000000e+00 4.525506e-05 ; 0.434482 -4.525506e-05 2.039500e-05 1.198709e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 73 - CB_Lyso_7 N_Lyso_10 1 0.000000e+00 3.742557e-06 ; 0.352991 -3.742557e-06 1.616817e-03 1.822147e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 55 80 - CB_Lyso_7 CA_Lyso_10 1 1.719440e-02 3.475824e-04 ; 0.521929 2.126455e-01 6.346911e-01 1.015703e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 81 - CB_Lyso_7 CB_Lyso_10 1 1.058677e-02 1.080233e-04 ; 0.465721 2.593876e-01 8.651341e-01 5.578912e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 82 - CB_Lyso_7 CG_Lyso_10 1 3.228381e-03 3.267326e-05 ; 0.465087 7.974752e-02 1.948682e-02 4.133057e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 83 - CB_Lyso_7 C_Lyso_10 1 0.000000e+00 7.080145e-06 ; 0.372252 -7.080145e-06 6.172100e-04 2.394350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 86 - CB_Lyso_7 N_Lyso_11 1 5.180787e-03 3.800250e-05 ; 0.440794 1.765709e-01 4.167139e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 55 88 - CB_Lyso_7 CA_Lyso_11 1 2.353379e-02 4.815697e-04 ; 0.522991 2.875177e-01 3.604009e-01 6.814950e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 89 - CB_Lyso_7 CB_Lyso_11 1 1.345615e-02 1.426383e-04 ; 0.468690 3.173550e-01 6.438170e-01 7.206350e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 90 - CB_Lyso_7 CG_Lyso_11 1 9.827601e-03 8.438023e-05 ; 0.452514 2.861504e-01 4.720661e-01 1.809075e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 91 - CB_Lyso_7 CD_Lyso_11 1 3.028602e-03 2.240814e-05 ; 0.441429 1.023337e-01 9.837910e-03 1.188043e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 92 - CB_Lyso_7 OE1_Lyso_11 1 0.000000e+00 1.734163e-06 ; 0.331073 -1.734163e-06 8.877675e-04 9.081850e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 55 93 - CB_Lyso_7 OE2_Lyso_11 1 0.000000e+00 1.734163e-06 ; 0.331073 -1.734163e-06 8.877675e-04 9.081850e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 55 94 - CB_Lyso_7 O_Lyso_12 1 0.000000e+00 2.460214e-06 ; 0.340864 -2.460214e-06 3.129100e-04 2.498450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 55 100 - CB_Lyso_7 CA_Lyso_29 1 1.887920e-02 4.229522e-04 ; 0.530947 2.106764e-01 8.088346e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 238 - CB_Lyso_7 CB_Lyso_29 1 1.095874e-02 8.946088e-05 ; 0.448723 3.356050e-01 9.180878e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 239 - CB_Lyso_7 CG1_Lyso_29 1 8.048356e-03 4.874930e-05 ; 0.426950 3.321896e-01 8.590942e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 55 240 - CB_Lyso_7 CG2_Lyso_29 1 2.735682e-03 5.512109e-06 ; 0.355393 3.394325e-01 9.890249e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 55 241 - CB_Lyso_7 CD_Lyso_29 1 2.333597e-03 4.088515e-06 ; 0.347208 3.329862e-01 8.725059e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 55 242 - CB_Lyso_7 CG_Lyso_67 1 4.081171e-03 4.220555e-05 ; 0.466764 9.865977e-02 9.159597e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 522 - CB_Lyso_7 CD1_Lyso_67 1 8.075765e-03 5.785794e-05 ; 0.439066 2.818022e-01 3.224917e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 523 - CB_Lyso_7 CD2_Lyso_67 1 8.075765e-03 5.785794e-05 ; 0.439066 2.818022e-01 3.224917e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 524 - CB_Lyso_7 CE1_Lyso_67 1 2.379333e-03 4.345153e-06 ; 0.349616 3.257207e-01 7.575494e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 525 - CB_Lyso_7 CE2_Lyso_67 1 2.379333e-03 4.345153e-06 ; 0.349616 3.257207e-01 7.575494e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 526 - CB_Lyso_7 CZ_Lyso_67 1 2.123825e-03 3.345791e-06 ; 0.341112 3.370378e-01 9.440268e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 55 527 - CB_Lyso_7 CB_Lyso_71 1 0.000000e+00 3.981650e-05 ; 0.429871 -3.981650e-05 2.549200e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 55 557 - CB_Lyso_7 CG1_Lyso_71 1 0.000000e+00 1.163439e-05 ; 0.387982 -1.163439e-05 1.259312e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 55 558 - CB_Lyso_7 CG2_Lyso_71 1 8.536896e-03 9.497001e-05 ; 0.472477 1.918463e-01 5.608402e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 55 559 - CB_Lyso_7 CA_Lyso_101 1 1.663272e-01 3.647931e-03 ; 0.529071 1.895920e+00 8.413117e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 55 782 - CB_Lyso_7 CB_Lyso_101 1 7.600204e-02 1.164350e-03 ; 0.498360 1.240244e+00 1.934301e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 55 783 - CB_Lyso_7 CG_Lyso_101 1 6.260679e-02 6.137777e-04 ; 0.462628 1.596511e+00 4.299535e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 784 - CB_Lyso_7 OD1_Lyso_101 1 3.416421e-03 1.861293e-05 ; 0.419476 1.567718e-01 1.704302e-03 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 55 785 - CB_Lyso_7 ND2_Lyso_101 1 8.014292e-02 6.243305e-04 ; 0.445237 2.571910e+00 3.829734e-01 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 55 786 - CB_Lyso_7 CB_Lyso_104 1 9.340800e-02 1.438099e-03 ; 0.498771 1.516769e+00 3.595642e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 55 806 - CB_Lyso_7 CG_Lyso_104 1 6.347287e-02 6.231389e-04 ; 0.462735 1.616335e+00 4.494945e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 807 - CB_Lyso_7 CD1_Lyso_104 1 7.045339e-02 5.842442e-04 ; 0.449899 2.123975e+00 1.402859e-01 2.282500e-06 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 808 - CB_Lyso_7 CD2_Lyso_104 1 7.045339e-02 5.842442e-04 ; 0.449899 2.123975e+00 1.402859e-01 2.282500e-06 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 809 - CB_Lyso_7 CE1_Lyso_104 1 5.812246e-02 4.046347e-04 ; 0.436972 2.087204e+00 1.291844e-01 5.019200e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 810 - CB_Lyso_7 CE2_Lyso_104 1 5.812246e-02 4.046347e-04 ; 0.436972 2.087204e+00 1.291844e-01 5.019200e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 811 - CB_Lyso_7 CZ_Lyso_104 1 5.331390e-02 3.656358e-04 ; 0.435881 1.943445e+00 9.359043e-02 3.709300e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 812 - CB_Lyso_7 CZ_Lyso_145 1 0.000000e+00 6.740528e-06 ; 0.370730 -6.740528e-06 7.787475e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 55 1143 - CB_Lyso_7 NH1_Lyso_145 1 2.124501e-02 1.431020e-04 ; 0.434575 7.885119e-01 7.025420e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 55 1144 - CB_Lyso_7 NH2_Lyso_145 1 2.124501e-02 1.431020e-04 ; 0.434575 7.885119e-01 7.025420e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 55 1145 - CG_Lyso_7 O_Lyso_7 1 0.000000e+00 2.343357e-05 ; 0.411295 -2.343357e-05 9.999963e-01 9.997437e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 56 60 - CG_Lyso_7 N_Lyso_8 1 0.000000e+00 1.361819e-04 ; 0.476259 -1.361819e-04 9.999963e-01 9.999845e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 56 61 - CG_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.729059e-04 ; 0.528321 -4.729059e-04 9.888695e-01 9.936202e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 62 - CG_Lyso_7 CB_Lyso_8 1 0.000000e+00 6.266977e-05 ; 0.446432 -6.266977e-05 9.600000e-07 1.897465e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 63 - CG_Lyso_7 N_Lyso_10 1 0.000000e+00 7.862328e-06 ; 0.375517 -7.862328e-06 1.046595e-03 9.999125e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 56 80 - CG_Lyso_7 CA_Lyso_10 1 2.185579e-02 5.868956e-04 ; 0.547225 2.034755e-01 6.260843e-01 1.197505e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 81 - CG_Lyso_7 CB_Lyso_10 1 1.088979e-02 1.105908e-04 ; 0.465354 2.680770e-01 9.699220e-01 5.282265e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 82 - CG_Lyso_7 CG_Lyso_10 1 8.942896e-03 1.068166e-04 ; 0.478109 1.871792e-01 2.808109e-01 7.373627e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 83 - CG_Lyso_7 OD1_Lyso_10 1 3.301462e-03 1.618627e-05 ; 0.412167 1.683472e-01 1.215089e-01 4.601632e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 56 84 - CG_Lyso_7 OD2_Lyso_10 1 3.301462e-03 1.618627e-05 ; 0.412167 1.683472e-01 1.215089e-01 4.601632e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 56 85 - CG_Lyso_7 C_Lyso_10 1 3.743961e-03 4.679283e-05 ; 0.481735 7.488992e-02 5.769517e-03 2.541725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 86 - CG_Lyso_7 O_Lyso_10 1 0.000000e+00 6.953796e-06 ; 0.371694 -6.953796e-06 1.559000e-05 4.439500e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 56 87 - CG_Lyso_7 N_Lyso_11 1 6.231683e-03 5.902673e-05 ; 0.459982 1.644758e-01 3.293779e-02 2.483250e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 56 88 - CG_Lyso_7 CA_Lyso_11 1 2.909724e-02 8.058206e-04 ; 0.550044 2.626667e-01 2.674029e-01 1.617855e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 89 - CG_Lyso_7 CB_Lyso_11 1 1.550411e-02 2.044542e-04 ; 0.486062 2.939256e-01 5.821266e-01 1.917825e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 90 - CG_Lyso_7 CG_Lyso_11 1 9.682143e-03 9.508318e-05 ; 0.462760 2.464787e-01 6.457596e-01 5.352455e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 91 - CG_Lyso_7 CD_Lyso_11 1 4.299237e-03 4.049119e-05 ; 0.459545 1.141201e-01 4.253777e-02 4.624105e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 92 - CG_Lyso_7 OE1_Lyso_11 1 0.000000e+00 2.509333e-05 ; 0.413647 -2.509333e-05 8.759185e-03 2.924540e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 56 93 - CG_Lyso_7 OE2_Lyso_11 1 0.000000e+00 2.509333e-05 ; 0.413647 -2.509333e-05 8.759185e-03 2.924540e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 56 94 - CG_Lyso_7 C_Lyso_11 1 0.000000e+00 2.091782e-05 ; 0.407421 -2.091782e-05 2.501750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 95 - CG_Lyso_7 N_Lyso_12 1 0.000000e+00 1.168781e-05 ; 0.388131 -1.168781e-05 3.713000e-05 1.482075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 56 97 - CG_Lyso_7 O_Lyso_12 1 0.000000e+00 7.182811e-06 ; 0.372699 -7.182811e-06 1.082750e-05 5.003325e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 56 100 - CG_Lyso_7 CA_Lyso_29 1 2.466394e-02 7.728607e-04 ; 0.561487 1.967721e-01 6.172161e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 238 - CG_Lyso_7 CB_Lyso_29 1 2.073245e-02 3.241557e-04 ; 0.500054 3.315030e-01 8.477005e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 239 - CG_Lyso_7 CG1_Lyso_29 1 1.884569e-02 2.943190e-04 ; 0.499959 3.016794e-01 4.746593e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 240 - CG_Lyso_7 CG2_Lyso_29 1 4.445077e-03 1.472076e-05 ; 0.386078 3.355586e-01 9.172598e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 56 241 - CG_Lyso_7 CD_Lyso_29 1 1.154126e-02 1.018060e-04 ; 0.454555 3.270946e-01 7.780608e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 56 242 - CG_Lyso_7 C_Lyso_29 1 0.000000e+00 2.125824e-05 ; 0.407969 -2.125824e-05 2.105500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 243 - CG_Lyso_7 O_Lyso_29 1 0.000000e+00 5.553560e-06 ; 0.364794 -5.553560e-06 1.448200e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 56 244 - CG_Lyso_7 CB_Lyso_67 1 0.000000e+00 5.329661e-05 ; 0.440445 -5.329661e-05 1.548000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 56 521 - CG_Lyso_7 CG_Lyso_67 1 5.269446e-03 7.631782e-05 ; 0.493716 9.095865e-02 7.885700e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 522 - CG_Lyso_7 CD1_Lyso_67 1 1.062360e-02 1.028481e-04 ; 0.461658 2.743390e-01 2.789277e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 523 - CG_Lyso_7 CD2_Lyso_67 1 1.062360e-02 1.028481e-04 ; 0.461658 2.743390e-01 2.789277e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 524 - CG_Lyso_7 CE1_Lyso_67 1 3.255502e-03 8.196726e-06 ; 0.368839 3.232478e-01 7.219840e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 525 - CG_Lyso_7 CE2_Lyso_67 1 3.255502e-03 8.196726e-06 ; 0.368839 3.232478e-01 7.219840e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 526 - CG_Lyso_7 CZ_Lyso_67 1 2.689220e-03 5.326246e-06 ; 0.354377 3.394466e-01 9.892958e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 56 527 - CG_Lyso_7 CA_Lyso_71 1 0.000000e+00 8.310348e-05 ; 0.457055 -8.310348e-05 2.291450e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 556 - CG_Lyso_7 CB_Lyso_71 1 1.869138e-02 5.946907e-04 ; 0.562913 1.468695e-01 2.338882e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 56 557 - CG_Lyso_7 CG1_Lyso_71 1 5.457807e-03 7.656540e-05 ; 0.491099 9.726215e-02 8.914017e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 56 558 - CG_Lyso_7 CG2_Lyso_71 1 1.037516e-02 1.181243e-04 ; 0.474305 2.278193e-01 1.128838e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 56 559 - CG_Lyso_7 CA_Lyso_100 1 4.774201e-02 1.645330e-03 ; 0.570460 3.463285e-01 2.606862e-03 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 56 774 - CG_Lyso_7 CB_Lyso_100 1 1.682762e-01 5.433833e-03 ; 0.564305 1.302804e+00 2.225558e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 56 775 - CG_Lyso_7 CG2_Lyso_100 1 1.263605e-01 2.150011e-03 ; 0.507152 1.856615e+00 7.703452e-02 1.596375e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 56 777 - CG_Lyso_7 C_Lyso_100 1 7.619241e-02 1.078015e-03 ; 0.491797 1.346290e+00 2.453474e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 779 - CG_Lyso_7 O_Lyso_100 1 0.000000e+00 4.477417e-06 ; 0.358305 -4.477417e-06 7.097200e-04 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 56 780 - CG_Lyso_7 N_Lyso_101 1 7.824757e-02 7.339240e-04 ; 0.459230 2.085598e+00 1.287200e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 56 781 - CG_Lyso_7 CA_Lyso_101 1 8.793090e-02 6.445674e-04 ; 0.440745 2.998850e+00 9.974243e-01 9.692500e-06 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 56 782 - CG_Lyso_7 CB_Lyso_101 1 8.466000e-02 6.007124e-04 ; 0.438360 2.982840e+00 9.622568e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 56 783 - CG_Lyso_7 CG_Lyso_101 1 4.634498e-02 1.794090e-04 ; 0.396254 2.992962e+00 9.843448e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 784 - CG_Lyso_7 OD1_Lyso_101 1 3.118936e-02 8.800210e-05 ; 0.375908 2.763503e+00 5.884679e-01 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 56 785 - CG_Lyso_7 ND2_Lyso_101 1 2.810251e-02 6.586294e-05 ; 0.364460 2.997707e+00 9.948732e-01 1.184322e-03 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 56 786 - CG_Lyso_7 C_Lyso_101 1 1.064537e-01 1.439338e-03 ; 0.488090 1.968335e+00 9.896169e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 787 - CG_Lyso_7 O_Lyso_101 1 3.512151e-02 2.955602e-04 ; 0.451002 1.043375e+00 1.244036e-02 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 56 788 - CG_Lyso_7 CA_Lyso_104 1 2.744619e-01 7.741646e-03 ; 0.551728 2.432601e+00 3.722324e-01 1.592902e-03 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 56 805 - CG_Lyso_7 CB_Lyso_104 1 5.540832e-02 3.744556e-04 ; 0.434815 2.049697e+00 9.880058e-01 9.976260e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 56 806 - CG_Lyso_7 CG_Lyso_104 1 4.248122e-02 2.116826e-04 ; 0.413283 2.131321e+00 9.181246e-01 7.720280e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 807 - CG_Lyso_7 CD1_Lyso_104 1 1.899702e-02 6.026338e-05 ; 0.383320 1.497123e+00 7.191804e-01 2.506615e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 808 - CG_Lyso_7 CD2_Lyso_104 1 1.899702e-02 6.026338e-05 ; 0.383320 1.497123e+00 7.191804e-01 2.506615e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 809 - CG_Lyso_7 CE1_Lyso_104 1 1.783000e-02 7.876298e-05 ; 0.405068 1.009069e+00 5.451834e-01 5.675600e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 810 - CG_Lyso_7 CE2_Lyso_104 1 1.783000e-02 7.876298e-05 ; 0.405068 1.009069e+00 5.451834e-01 5.675600e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 811 - CG_Lyso_7 CZ_Lyso_104 1 2.621337e-02 1.934629e-04 ; 0.441244 8.879492e-01 4.070034e-01 5.559058e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 812 - CG_Lyso_7 C_Lyso_104 1 0.000000e+00 1.937620e-05 ; 0.404830 -1.937620e-05 4.607500e-05 2.498325e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 813 - CG_Lyso_7 CG_Lyso_145 1 0.000000e+00 6.673819e-05 ; 0.448778 -6.673819e-05 7.450000e-07 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 56 1140 - CG_Lyso_7 CD_Lyso_145 1 4.044476e-02 8.875288e-04 ; 0.529119 4.607678e-01 3.369362e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 56 1141 - CG_Lyso_7 NE_Lyso_145 1 5.707752e-02 5.411306e-04 ; 0.460051 1.505110e+00 3.502872e-02 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 56 1142 - CG_Lyso_7 CZ_Lyso_145 1 1.007922e-01 9.649934e-04 ; 0.460804 2.631901e+00 4.381081e-01 5.059075e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 56 1143 - CG_Lyso_7 NH1_Lyso_145 1 3.866547e-02 1.437768e-04 ; 0.393605 2.599547e+00 5.062941e-01 1.490122e-03 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 56 1144 - CG_Lyso_7 NH2_Lyso_145 1 3.866547e-02 1.437768e-04 ; 0.393605 2.599547e+00 5.062941e-01 1.490122e-03 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 56 1145 - CD1_Lyso_7 C_Lyso_7 1 0.000000e+00 7.809770e-06 ; 0.375307 -7.809770e-06 9.612639e-01 9.550802e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 59 - CD1_Lyso_7 O_Lyso_7 1 0.000000e+00 3.523222e-06 ; 0.351219 -3.523222e-06 5.404800e-01 1.563034e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 57 60 - CD1_Lyso_7 N_Lyso_8 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 4.474368e-02 3.049423e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 57 61 - CD1_Lyso_7 CA_Lyso_8 1 0.000000e+00 3.404141e-04 ; 0.514044 -3.404141e-04 1.721554e-02 2.545117e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 62 - CD1_Lyso_7 N_Lyso_10 1 0.000000e+00 2.944420e-06 ; 0.346006 -2.944420e-06 8.275000e-04 8.814725e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 57 80 - CD1_Lyso_7 CA_Lyso_10 1 1.075120e-02 1.298348e-04 ; 0.478985 2.225682e-01 4.732411e-01 6.244375e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 81 - CD1_Lyso_7 CB_Lyso_10 1 3.332967e-03 1.076869e-05 ; 0.384493 2.578928e-01 5.662324e-01 3.759107e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 57 82 - CD1_Lyso_7 CG_Lyso_10 1 4.572514e-03 2.547116e-05 ; 0.421032 2.052113e-01 2.449185e-01 4.529052e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 83 - CD1_Lyso_7 OD1_Lyso_10 1 1.269742e-03 2.453043e-06 ; 0.352911 1.643106e-01 8.743338e-02 3.581547e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 57 84 - CD1_Lyso_7 OD2_Lyso_10 1 1.269742e-03 2.453043e-06 ; 0.352911 1.643106e-01 8.743338e-02 3.581547e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 57 85 - CD1_Lyso_7 C_Lyso_10 1 5.653265e-03 3.982404e-05 ; 0.437832 2.006288e-01 6.652842e-02 3.928400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 86 - CD1_Lyso_7 O_Lyso_10 1 0.000000e+00 2.079157e-06 ; 0.336117 -2.079157e-06 1.073075e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 57 87 - CD1_Lyso_7 N_Lyso_11 1 4.324994e-03 1.809257e-05 ; 0.401408 2.584704e-01 2.048711e-01 5.985050e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 57 88 - CD1_Lyso_7 CA_Lyso_11 1 1.112254e-02 1.133378e-04 ; 0.465617 2.728809e-01 3.919066e-01 1.944005e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 89 - CD1_Lyso_7 CB_Lyso_11 1 2.604971e-03 7.044324e-06 ; 0.373255 2.408277e-01 5.051342e-01 4.673172e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 57 90 - CD1_Lyso_7 CG_Lyso_11 1 1.525144e-03 2.726389e-06 ; 0.348374 2.132915e-01 5.175087e-01 8.178355e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 57 91 - CD1_Lyso_7 CD_Lyso_11 1 1.401410e-03 3.026396e-06 ; 0.359523 1.622350e-01 1.666392e-01 7.107207e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 92 - CD1_Lyso_7 OE1_Lyso_11 1 5.195336e-04 6.412195e-07 ; 0.327516 1.052351e-01 3.396511e-02 4.388545e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 57 93 - CD1_Lyso_7 OE2_Lyso_11 1 5.195336e-04 6.412195e-07 ; 0.327516 1.052351e-01 3.396511e-02 4.388545e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 57 94 - CD1_Lyso_7 C_Lyso_11 1 0.000000e+00 6.426801e-06 ; 0.369261 -6.426801e-06 1.245825e-04 2.501550e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 95 - CD1_Lyso_7 N_Lyso_12 1 0.000000e+00 3.809020e-06 ; 0.353510 -3.809020e-06 1.029675e-04 2.501650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 57 97 - CD1_Lyso_7 CA_Lyso_29 1 7.495301e-03 1.508504e-04 ; 0.521546 9.310468e-02 8.221737e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 238 - CD1_Lyso_7 CB_Lyso_29 1 1.483656e-02 1.806454e-04 ; 0.479640 3.046347e-01 5.027351e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 239 - CD1_Lyso_7 CG1_Lyso_29 1 8.960622e-03 9.593652e-05 ; 0.469470 2.092341e-01 7.864638e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 57 240 - CD1_Lyso_7 CG2_Lyso_29 1 2.975009e-03 6.770191e-06 ; 0.362676 3.268253e-01 7.739976e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 57 241 - CD1_Lyso_7 CD_Lyso_29 1 6.394082e-03 3.898405e-05 ; 0.427417 2.621859e-01 2.202209e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 57 242 - CD1_Lyso_7 C_Lyso_29 1 0.000000e+00 1.177683e-05 ; 0.388376 -1.177683e-05 7.000000e-08 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 243 - CD1_Lyso_7 O_Lyso_29 1 0.000000e+00 2.324021e-06 ; 0.339250 -2.324021e-06 3.657250e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 57 244 - CD1_Lyso_7 CA_Lyso_67 1 0.000000e+00 3.589941e-05 ; 0.426178 -3.589941e-05 4.546250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 520 - CD1_Lyso_7 CB_Lyso_67 1 0.000000e+00 1.657712e-05 ; 0.399600 -1.657712e-05 7.381750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 57 521 - CD1_Lyso_7 CD1_Lyso_67 1 5.174864e-03 2.858148e-05 ; 0.420434 2.342357e-01 1.278846e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 523 - CD1_Lyso_7 CD2_Lyso_67 1 5.174864e-03 2.858148e-05 ; 0.420434 2.342357e-01 1.278846e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 524 - CD1_Lyso_7 CE1_Lyso_67 1 1.778310e-03 2.698778e-06 ; 0.338995 2.929462e-01 4.005252e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 525 - CD1_Lyso_7 CE2_Lyso_67 1 1.778310e-03 2.698778e-06 ; 0.338995 2.929462e-01 4.005252e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 526 - CD1_Lyso_7 CZ_Lyso_67 1 2.256649e-03 4.059057e-06 ; 0.348733 3.136481e-01 5.990429e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 57 527 - CD1_Lyso_7 CA_Lyso_71 1 1.274872e-02 1.950881e-04 ; 0.498265 2.082774e-01 7.719683e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 556 - CD1_Lyso_7 CB_Lyso_71 1 9.139129e-03 9.128952e-05 ; 0.464073 2.287329e-01 1.149071e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 57 557 - CD1_Lyso_7 CG1_Lyso_71 1 2.420418e-03 7.535920e-06 ; 0.382127 1.943499e-01 5.888186e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 57 558 - CD1_Lyso_7 CG2_Lyso_71 1 1.652286e-03 2.817851e-06 ; 0.345652 2.422102e-01 1.493356e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 57 559 - CD1_Lyso_7 CB_Lyso_74 1 0.000000e+00 1.704487e-05 ; 0.400528 -1.704487e-05 1.612500e-06 0.000000e+00 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 57 577 - CD1_Lyso_7 O_Lyso_97 1 0.000000e+00 1.994983e-06 ; 0.334962 -1.994983e-06 1.334375e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 57 762 - CD1_Lyso_7 CA_Lyso_100 1 9.475192e-02 1.741735e-03 ; 0.513727 1.288647e+00 2.156027e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 57 774 - CD1_Lyso_7 CB_Lyso_100 1 1.205279e-01 1.925638e-03 ; 0.501858 1.885994e+00 8.227946e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 57 775 - CD1_Lyso_7 CG2_Lyso_100 1 5.209232e-02 2.983460e-04 ; 0.422984 2.273879e+00 1.963247e-01 4.825825e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 57 777 - CD1_Lyso_7 C_Lyso_100 1 5.075740e-02 3.584967e-04 ; 0.438024 1.796609e+00 6.733758e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 779 - CD1_Lyso_7 O_Lyso_100 1 1.788177e-02 7.533861e-05 ; 0.401884 1.061069e+00 1.294379e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 57 780 - CD1_Lyso_7 N_Lyso_101 1 4.063309e-02 2.012196e-04 ; 0.412856 2.051301e+00 1.191930e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 57 781 - CD1_Lyso_7 CA_Lyso_101 1 5.265834e-02 2.346577e-04 ; 0.405659 2.954197e+00 9.024059e-01 1.697950e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 57 782 - CD1_Lyso_7 CB_Lyso_101 1 4.253846e-02 1.598549e-04 ; 0.394298 2.829942e+00 6.829903e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 57 783 - CD1_Lyso_7 CG_Lyso_101 1 1.901694e-02 3.186340e-05 ; 0.344634 2.837456e+00 6.945931e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 784 - CD1_Lyso_7 OD1_Lyso_101 1 1.068317e-02 1.110238e-05 ; 0.318263 2.569947e+00 3.812913e-01 6.091750e-05 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 57 785 - CD1_Lyso_7 ND2_Lyso_101 1 1.358872e-02 1.623169e-05 ; 0.325735 2.844023e+00 7.048967e-01 1.137105e-03 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 57 786 - CD1_Lyso_7 C_Lyso_101 1 5.658928e-02 4.336203e-04 ; 0.444013 1.846285e+00 7.527080e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 787 - CD1_Lyso_7 O_Lyso_101 1 2.522130e-02 1.018929e-04 ; 0.399083 1.560742e+00 3.968199e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 57 788 - CD1_Lyso_7 CA_Lyso_104 1 1.409987e-01 2.090884e-03 ; 0.495662 2.377062e+00 4.799434e-01 2.326180e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 57 805 - CD1_Lyso_7 CB_Lyso_104 1 1.792888e-02 4.468415e-05 ; 0.368214 1.798428e+00 9.498700e-01 1.684744e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 57 806 - CD1_Lyso_7 CG_Lyso_104 1 8.881130e-03 1.250954e-05 ; 0.334808 1.576287e+00 7.760718e-01 2.265012e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 807 - CD1_Lyso_7 CD1_Lyso_104 1 5.869719e-03 7.517721e-06 ; 0.329543 1.145746e+00 6.529149e-01 5.003142e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 808 - CD1_Lyso_7 CD2_Lyso_104 1 5.869719e-03 7.517721e-06 ; 0.329543 1.145746e+00 6.529149e-01 5.003142e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 809 - CD1_Lyso_7 CE1_Lyso_104 1 5.271178e-03 1.036579e-05 ; 0.353956 6.701210e-01 4.680570e-01 1.041841e-01 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 810 - CD1_Lyso_7 CE2_Lyso_104 1 5.271178e-03 1.036579e-05 ; 0.353956 6.701210e-01 4.680570e-01 1.041841e-01 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 811 - CD1_Lyso_7 CZ_Lyso_104 1 5.424657e-03 1.514188e-05 ; 0.375233 4.858530e-01 3.723161e-01 1.252669e-01 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 812 - CD1_Lyso_7 C_Lyso_104 1 5.454794e-03 4.899152e-05 ; 0.455922 1.518364e-01 1.685547e-03 2.501850e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 813 - CD1_Lyso_7 O_Lyso_104 1 0.000000e+00 2.018917e-06 ; 0.335295 -2.018917e-06 1.198925e-04 3.153700e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 57 814 - CD1_Lyso_7 N_Lyso_105 1 0.000000e+00 3.973230e-06 ; 0.354755 -3.973230e-06 5.870500e-05 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 57 815 - CD1_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.634595e-05 ; 0.415330 -2.634595e-05 5.727450e-04 1.005800e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 57 816 - CD1_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.786704e-05 ; 0.402103 -1.786704e-05 2.947250e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 57 817 - CD1_Lyso_7 CG_Lyso_145 1 0.000000e+00 1.303389e-05 ; 0.391672 -1.303389e-05 4.954150e-04 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 57 1140 - CD1_Lyso_7 CD_Lyso_145 1 6.659560e-02 7.655634e-04 ; 0.475068 1.448271e+00 3.083759e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 57 1141 - CD1_Lyso_7 NE_Lyso_145 1 4.098094e-02 1.818590e-04 ; 0.405377 2.308708e+00 2.122700e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 57 1142 - CD1_Lyso_7 CZ_Lyso_145 1 2.824099e-02 7.273865e-05 ; 0.370238 2.741162e+00 5.597174e-01 2.663650e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 57 1143 - CD1_Lyso_7 NH1_Lyso_145 1 8.969204e-03 7.463801e-06 ; 0.306691 2.694559e+00 5.041878e-01 1.170265e-03 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 57 1144 - CD1_Lyso_7 NH2_Lyso_145 1 8.969204e-03 7.463801e-06 ; 0.306691 2.694559e+00 5.041878e-01 1.170265e-03 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 57 1145 - CD2_Lyso_7 C_Lyso_7 1 0.000000e+00 1.762021e-05 ; 0.401637 -1.762021e-05 9.995011e-01 9.987194e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 59 - CD2_Lyso_7 O_Lyso_7 1 0.000000e+00 1.425170e-05 ; 0.394599 -1.425170e-05 3.821436e-01 1.931252e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 58 60 - CD2_Lyso_7 N_Lyso_8 1 0.000000e+00 3.691876e-06 ; 0.352590 -3.691876e-06 1.741240e-03 5.369960e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 58 61 - CD2_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.551706e-05 ; 0.414225 -2.551706e-05 5.410750e-04 2.863825e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 62 - CD2_Lyso_7 N_Lyso_10 1 0.000000e+00 3.081595e-06 ; 0.347321 -3.081595e-06 5.945275e-04 2.761350e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 58 80 - CD2_Lyso_7 CA_Lyso_10 1 1.084431e-02 1.413928e-04 ; 0.485144 2.079298e-01 3.044352e-01 5.339780e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 81 - CD2_Lyso_7 CB_Lyso_10 1 4.099838e-03 1.364109e-05 ; 0.386379 3.080521e-01 6.416820e-01 1.606250e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 58 82 - CD2_Lyso_7 CG_Lyso_10 1 4.411414e-03 2.045473e-05 ; 0.408353 2.378493e-01 3.299836e-01 3.234817e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 83 - CD2_Lyso_7 OD1_Lyso_10 1 1.328174e-03 2.015203e-06 ; 0.338983 2.188424e-01 1.785544e-01 2.533040e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 58 84 - CD2_Lyso_7 OD2_Lyso_10 1 1.328174e-03 2.015203e-06 ; 0.338983 2.188424e-01 1.785544e-01 2.533040e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 58 85 - CD2_Lyso_7 C_Lyso_10 1 3.033547e-03 2.315737e-05 ; 0.443734 9.934644e-02 9.282722e-03 1.811075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 86 - CD2_Lyso_7 N_Lyso_11 1 2.736402e-03 1.256023e-05 ; 0.407665 1.490398e-01 2.439701e-02 4.863725e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 58 88 - CD2_Lyso_7 CA_Lyso_11 1 1.145819e-02 1.583758e-04 ; 0.489886 2.072446e-01 7.566191e-02 1.304970e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 89 - CD2_Lyso_7 CB_Lyso_11 1 4.864818e-03 2.584846e-05 ; 0.417729 2.288962e-01 1.943668e-01 2.267717e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 58 90 - CD2_Lyso_7 CG_Lyso_11 1 2.890865e-03 9.774771e-06 ; 0.387418 2.137416e-01 3.177699e-01 4.978060e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 58 91 - CD2_Lyso_7 CD_Lyso_11 1 2.501045e-03 1.105580e-05 ; 0.405115 1.414467e-01 6.810880e-02 4.351937e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 92 - CD2_Lyso_7 OE1_Lyso_11 1 5.934030e-04 8.405075e-07 ; 0.335119 1.047365e-01 2.231263e-02 2.911045e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 58 93 - CD2_Lyso_7 OE2_Lyso_11 1 5.934030e-04 8.405075e-07 ; 0.335119 1.047365e-01 2.231263e-02 2.911045e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 58 94 - CD2_Lyso_7 C_Lyso_11 1 0.000000e+00 8.200835e-06 ; 0.376838 -8.200835e-06 1.041500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 95 - CD2_Lyso_7 CB_Lyso_29 1 7.873984e-03 7.576830e-05 ; 0.461192 2.045698e-01 7.182720e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 239 - CD2_Lyso_7 CG1_Lyso_29 1 4.132235e-03 4.473146e-05 ; 0.470332 9.543265e-02 8.602472e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 58 240 - CD2_Lyso_7 CG2_Lyso_29 1 2.717640e-03 6.627498e-06 ; 0.366882 2.785956e-01 3.029972e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 58 241 - CD2_Lyso_7 CD_Lyso_29 1 4.723324e-03 3.441435e-05 ; 0.440300 1.620675e-01 3.143082e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 58 242 - CD2_Lyso_7 C_Lyso_29 1 0.000000e+00 6.014782e-06 ; 0.367227 -6.014782e-06 2.217050e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 243 - CD2_Lyso_7 O_Lyso_29 1 0.000000e+00 1.685522e-06 ; 0.330289 -1.685522e-06 6.055200e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 58 244 - CD2_Lyso_7 CG_Lyso_67 1 0.000000e+00 7.018923e-06 ; 0.371983 -7.018923e-06 5.441500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 522 - CD2_Lyso_7 CD1_Lyso_67 1 3.392808e-03 2.323566e-05 ; 0.435779 1.238522e-01 1.494950e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 523 - CD2_Lyso_7 CD2_Lyso_67 1 3.392808e-03 2.323566e-05 ; 0.435779 1.238522e-01 1.494950e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 524 - CD2_Lyso_7 CE1_Lyso_67 1 3.513629e-03 1.077901e-05 ; 0.381186 2.863342e-01 3.522012e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 525 - CD2_Lyso_7 CE2_Lyso_67 1 3.513629e-03 1.077901e-05 ; 0.381186 2.863342e-01 3.522012e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 526 - CD2_Lyso_7 CZ_Lyso_67 1 2.834248e-03 6.451480e-06 ; 0.362691 3.112838e-01 5.721250e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 58 527 - CD2_Lyso_7 CA_Lyso_71 1 0.000000e+00 3.025885e-05 ; 0.420150 -3.025885e-05 2.187400e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 556 - CD2_Lyso_7 CB_Lyso_71 1 0.000000e+00 2.821725e-05 ; 0.417711 -2.821725e-05 3.862575e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 58 557 - CD2_Lyso_7 CG1_Lyso_71 1 0.000000e+00 9.021999e-06 ; 0.379847 -9.021999e-06 9.688200e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 58 558 - CD2_Lyso_7 CG2_Lyso_71 1 0.000000e+00 9.330036e-06 ; 0.380911 -9.330036e-06 7.644425e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 58 559 - CD2_Lyso_7 CA_Lyso_97 1 0.000000e+00 3.351965e-05 ; 0.423749 -3.351965e-05 7.502250e-05 8.784500e-05 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 759 - CD2_Lyso_7 O_Lyso_97 1 0.000000e+00 1.546175e-06 ; 0.327923 -1.546175e-06 9.930425e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 58 762 - CD2_Lyso_7 CA_Lyso_100 1 6.968449e-02 1.335605e-03 ; 0.517317 9.089381e-01 9.203042e-03 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 774 - CD2_Lyso_7 CB_Lyso_100 1 1.016744e-01 1.775118e-03 ; 0.509334 1.455915e+00 3.137065e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 775 - CD2_Lyso_7 CG2_Lyso_100 1 6.343764e-02 5.234703e-04 ; 0.449529 1.921949e+00 8.918696e-02 2.501575e-04 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 58 777 - CD2_Lyso_7 C_Lyso_100 1 5.304834e-02 4.084834e-04 ; 0.444376 1.722302e+00 5.700388e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 779 - CD2_Lyso_7 O_Lyso_100 1 3.075251e-03 1.477627e-05 ; 0.410784 1.600060e-01 1.716705e-03 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 58 780 - CD2_Lyso_7 N_Lyso_101 1 4.478606e-02 2.038433e-04 ; 0.407092 2.459967e+00 2.979680e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 58 781 - CD2_Lyso_7 CA_Lyso_101 1 3.171644e-02 8.389651e-05 ; 0.371886 2.997540e+00 9.944997e-01 2.261200e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 782 - CD2_Lyso_7 CB_Lyso_101 1 2.772005e-02 6.435156e-05 ; 0.363882 2.985169e+00 9.672943e-01 7.012500e-06 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 58 783 - CD2_Lyso_7 CG_Lyso_101 1 1.348590e-02 1.521912e-05 ; 0.322665 2.987517e+00 9.724006e-01 4.324000e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 784 - CD2_Lyso_7 OD1_Lyso_101 1 9.961296e-03 8.597446e-06 ; 0.308562 2.885375e+00 7.733734e-01 7.788250e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 58 785 - CD2_Lyso_7 ND2_Lyso_101 1 8.183702e-03 6.644482e-06 ; 0.305435 2.519872e+00 9.641223e-01 3.392585e-03 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 58 786 - CD2_Lyso_7 C_Lyso_101 1 6.729796e-02 4.535840e-04 ; 0.434620 2.496239e+00 3.232118e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 787 - CD2_Lyso_7 O_Lyso_101 1 3.166613e-02 1.134481e-04 ; 0.391171 2.209697e+00 1.700126e-01 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 58 788 - CD2_Lyso_7 CA_Lyso_104 1 1.265680e-01 1.801568e-03 ; 0.492290 2.222987e+00 2.775565e-01 1.900322e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 805 - CD2_Lyso_7 CB_Lyso_104 1 2.172747e-02 6.174125e-05 ; 0.376352 1.911537e+00 8.865143e-01 1.220171e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 58 806 - CD2_Lyso_7 CG_Lyso_104 1 1.874198e-02 4.320580e-05 ; 0.363458 2.032492e+00 6.367799e-01 6.682675e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 807 - CD2_Lyso_7 CD1_Lyso_104 1 8.941383e-03 1.362696e-05 ; 0.339234 1.466731e+00 5.044944e-01 1.882345e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 808 - CD2_Lyso_7 CD2_Lyso_104 1 8.941383e-03 1.362696e-05 ; 0.339234 1.466731e+00 5.044944e-01 1.882345e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 809 - CD2_Lyso_7 CE1_Lyso_104 1 9.151465e-03 2.218498e-05 ; 0.366518 9.437615e-01 2.790278e-01 3.362840e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 810 - CD2_Lyso_7 CE2_Lyso_104 1 9.151465e-03 2.218498e-05 ; 0.366518 9.437615e-01 2.790278e-01 3.362840e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 811 - CD2_Lyso_7 CZ_Lyso_104 1 1.301353e-02 5.938198e-05 ; 0.407265 7.129768e-01 1.426727e-01 2.884794e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 812 - CD2_Lyso_7 C_Lyso_104 1 6.106571e-03 5.412593e-05 ; 0.454920 1.722382e-01 1.764437e-03 2.563650e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 813 - CD2_Lyso_7 O_Lyso_104 1 0.000000e+00 2.504167e-06 ; 0.341367 -2.504167e-06 1.368750e-05 1.026837e-03 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 58 814 - CD2_Lyso_7 N_Lyso_105 1 0.000000e+00 3.825663e-06 ; 0.353638 -3.825663e-06 8.430000e-05 1.914150e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 58 815 - CD2_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.468014e-05 ; 0.413075 -2.468014e-05 9.182275e-04 3.007950e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 58 816 - CD2_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.681960e-05 ; 0.400084 -1.681960e-05 5.432750e-05 2.285650e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 58 817 - CD2_Lyso_7 CG_Lyso_145 1 3.092414e-02 3.803577e-04 ; 0.480451 6.285548e-01 4.908197e-03 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 58 1140 - CD2_Lyso_7 CD_Lyso_145 1 6.814051e-02 6.845364e-04 ; 0.464514 1.695720e+00 5.370589e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 58 1141 - CD2_Lyso_7 NE_Lyso_145 1 3.082312e-02 9.897517e-05 ; 0.384098 2.399755e+00 2.603400e-01 2.497450e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 58 1142 - CD2_Lyso_7 CZ_Lyso_145 1 2.084715e-02 4.920663e-05 ; 0.364891 2.208054e+00 5.132505e-01 3.633672e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 58 1143 - CD2_Lyso_7 NH1_Lyso_145 1 5.277759e-03 3.823240e-06 ; 0.299684 1.821409e+00 4.622244e-01 7.786552e-03 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 58 1144 - CD2_Lyso_7 NH2_Lyso_145 1 5.277759e-03 3.823240e-06 ; 0.299684 1.821409e+00 4.622244e-01 7.786552e-03 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 58 1145 - C_Lyso_7 CG_Lyso_8 1 0.000000e+00 6.875058e-05 ; 0.449890 -6.875058e-05 9.996572e-01 9.996086e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 64 - C_Lyso_7 CD_Lyso_8 1 0.000000e+00 1.102437e-04 ; 0.467946 -1.102437e-04 2.396746e-02 4.065128e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 65 - C_Lyso_7 O_Lyso_8 1 0.000000e+00 5.358100e-06 ; 0.363706 -5.358100e-06 9.985406e-01 9.097733e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 59 71 - C_Lyso_7 N_Lyso_9 1 0.000000e+00 5.324070e-07 ; 0.300045 -5.324070e-07 9.999981e-01 9.399708e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 59 72 - C_Lyso_7 CA_Lyso_9 1 0.000000e+00 3.016429e-06 ; 0.346703 -3.016429e-06 1.000000e+00 7.358147e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 73 - C_Lyso_7 CB_Lyso_9 1 0.000000e+00 1.640253e-05 ; 0.399248 -1.640253e-05 9.784582e-01 2.626125e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 74 - C_Lyso_7 CG1_Lyso_9 1 0.000000e+00 9.518643e-06 ; 0.381547 -9.518643e-06 3.171750e-05 1.971226e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 75 - C_Lyso_7 CG2_Lyso_9 1 0.000000e+00 5.449466e-06 ; 0.364219 -5.449466e-06 1.389675e-04 9.367227e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 59 76 - C_Lyso_7 C_Lyso_9 1 2.830709e-03 1.054239e-05 ; 0.393708 1.900166e-01 9.982850e-01 2.480620e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 78 - C_Lyso_7 O_Lyso_9 1 0.000000e+00 9.833168e-07 ; 0.315785 -9.833168e-07 1.816500e-05 2.252149e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 59 79 - C_Lyso_7 N_Lyso_10 1 1.834851e-03 2.590267e-06 ; 0.334932 3.249356e-01 1.000000e+00 1.802652e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 59 80 - C_Lyso_7 CA_Lyso_10 1 4.839210e-03 1.965595e-05 ; 0.399442 2.978482e-01 1.000000e+00 3.052570e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 81 - C_Lyso_7 CB_Lyso_10 1 4.807078e-03 1.807305e-05 ; 0.394329 3.196471e-01 9.988195e-01 1.995537e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 82 - C_Lyso_7 CG_Lyso_10 1 5.409184e-03 3.432340e-05 ; 0.430272 2.131146e-01 8.481058e-02 7.655525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 83 - C_Lyso_7 OD1_Lyso_10 1 0.000000e+00 7.981769e-07 ; 0.310343 -7.981769e-07 3.769875e-04 1.341232e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 59 84 - C_Lyso_7 OD2_Lyso_10 1 0.000000e+00 7.981769e-07 ; 0.310343 -7.981769e-07 3.769875e-04 1.341232e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 59 85 - C_Lyso_7 C_Lyso_10 1 7.447218e-03 4.132535e-05 ; 0.420763 3.355147e-01 9.164772e-01 1.391600e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 86 - C_Lyso_7 N_Lyso_11 1 2.630287e-03 5.087134e-06 ; 0.352976 3.399955e-01 9.999129e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 59 88 - C_Lyso_7 CA_Lyso_11 1 8.408188e-03 5.198481e-05 ; 0.428413 3.399918e-01 9.998399e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 89 - C_Lyso_7 CB_Lyso_11 1 7.090975e-03 3.727506e-05 ; 0.416983 3.372358e-01 9.476674e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 90 - C_Lyso_7 CG_Lyso_11 1 6.557238e-03 3.705000e-05 ; 0.422031 2.901307e-01 3.791860e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 91 - C_Lyso_7 CD_Lyso_11 1 0.000000e+00 4.704951e-06 ; 0.359788 -4.704951e-06 6.327500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 92 - C_Lyso_7 C_Lyso_11 1 6.992298e-03 4.500098e-05 ; 0.431288 2.716176e-01 2.645509e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 95 - C_Lyso_7 O_Lyso_11 1 1.489303e-03 3.760224e-06 ; 0.369010 1.474662e-01 2.366181e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 59 96 - C_Lyso_7 N_Lyso_12 1 3.208978e-03 8.027969e-06 ; 0.368445 3.206770e-01 6.867782e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 59 97 - C_Lyso_7 CA_Lyso_12 1 8.253571e-03 5.479094e-05 ; 0.433522 3.108243e-01 5.670362e-01 2.501025e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 98 - C_Lyso_7 C_Lyso_12 1 5.676230e-03 3.385387e-05 ; 0.425851 2.379314e-01 1.374131e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 99 - C_Lyso_7 O_Lyso_12 1 2.425875e-03 5.733475e-06 ; 0.364971 2.566013e-01 1.975588e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 59 100 - C_Lyso_7 CA_Lyso_13 1 0.000000e+00 2.862243e-05 ; 0.418208 -2.862243e-05 5.050000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 102 - C_Lyso_7 CG_Lyso_13 1 0.000000e+00 2.666669e-05 ; 0.415749 -2.666669e-05 1.360000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 104 - C_Lyso_7 CD1_Lyso_13 1 0.000000e+00 8.341466e-06 ; 0.377372 -8.341466e-06 8.555000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 59 105 - C_Lyso_7 CD2_Lyso_13 1 0.000000e+00 8.695295e-06 ; 0.378681 -8.695295e-06 5.215000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 59 106 - C_Lyso_7 CA_Lyso_29 1 0.000000e+00 1.785622e-05 ; 0.402083 -1.785622e-05 1.179700e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 238 - C_Lyso_7 CB_Lyso_29 1 1.452481e-02 1.814718e-04 ; 0.481707 2.906377e-01 3.829432e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 59 239 - C_Lyso_7 CG1_Lyso_29 1 8.907625e-03 6.287645e-05 ; 0.437980 3.154829e-01 6.208017e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 59 240 - C_Lyso_7 CG2_Lyso_29 1 4.144959e-03 1.322809e-05 ; 0.383704 3.247008e-01 7.426739e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 59 241 - C_Lyso_7 CD_Lyso_29 1 2.294655e-03 3.947255e-06 ; 0.346149 3.334877e-01 8.810555e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 59 242 - C_Lyso_7 CE1_Lyso_67 1 3.295861e-03 1.670384e-05 ; 0.414452 1.625779e-01 3.174432e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 525 - C_Lyso_7 CE2_Lyso_67 1 3.295861e-03 1.670384e-05 ; 0.414452 1.625779e-01 3.174432e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 526 - C_Lyso_7 CZ_Lyso_67 1 3.055939e-03 1.026809e-05 ; 0.387012 2.273735e-01 1.119094e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 59 527 - C_Lyso_7 ND2_Lyso_101 1 0.000000e+00 3.690524e-06 ; 0.352580 -3.690524e-06 7.071000e-05 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 59 786 - C_Lyso_7 CE1_Lyso_104 1 0.000000e+00 5.134217e-06 ; 0.362415 -5.134217e-06 1.692500e-06 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 59 810 - C_Lyso_7 CE2_Lyso_104 1 0.000000e+00 5.134217e-06 ; 0.362415 -5.134217e-06 1.692500e-06 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 59 811 - O_Lyso_7 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 60 - O_Lyso_7 CB_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999163e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 63 - O_Lyso_7 CG_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.962074e-02 6.384044e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 64 - O_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.067088e-06 ; 0.355446 -4.067088e-06 6.637000e-05 1.570422e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 65 - O_Lyso_7 C_Lyso_8 1 0.000000e+00 5.741554e-07 ; 0.301939 -5.741554e-07 9.999989e-01 9.783673e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 70 - O_Lyso_7 O_Lyso_8 1 0.000000e+00 3.698503e-06 ; 0.352643 -3.698503e-06 9.999975e-01 8.714814e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 71 - O_Lyso_7 N_Lyso_9 1 0.000000e+00 8.889083e-07 ; 0.313140 -8.889083e-07 9.998998e-01 5.915300e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 60 72 - O_Lyso_7 CA_Lyso_9 1 0.000000e+00 3.004920e-06 ; 0.346593 -3.004920e-06 9.990739e-01 4.478782e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 73 - O_Lyso_7 CB_Lyso_9 1 0.000000e+00 4.362953e-05 ; 0.433160 -4.362953e-05 6.467210e-02 2.592373e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 74 - O_Lyso_7 C_Lyso_9 1 1.484135e-03 2.485706e-06 ; 0.344611 2.215323e-01 9.572889e-01 1.288836e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 78 - O_Lyso_7 O_Lyso_9 1 2.604414e-03 1.243501e-05 ; 0.410352 1.363684e-01 6.798314e-01 4.794762e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 79 - O_Lyso_7 N_Lyso_10 1 6.646504e-04 3.453079e-07 ; 0.283532 3.198306e-01 9.997817e-01 1.990345e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 60 80 - O_Lyso_7 CA_Lyso_10 1 1.504439e-03 1.988200e-06 ; 0.331269 2.845961e-01 1.000000e+00 3.949842e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 81 - O_Lyso_7 CB_Lyso_10 1 1.804925e-03 2.729034e-06 ; 0.338786 2.984347e-01 9.940332e-01 2.999945e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 82 - O_Lyso_7 CG_Lyso_10 1 2.001139e-03 7.004978e-06 ; 0.389662 1.429183e-01 2.911155e-02 1.807662e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 83 - O_Lyso_7 OD1_Lyso_10 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 2.509645e-02 7.464917e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 60 84 - O_Lyso_7 OD2_Lyso_10 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 2.509645e-02 7.464917e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 60 85 - O_Lyso_7 C_Lyso_10 1 1.740277e-03 2.226895e-06 ; 0.329494 3.399983e-01 9.999678e-01 2.500825e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 86 - O_Lyso_7 O_Lyso_10 1 7.647207e-03 4.943033e-05 ; 0.431600 2.957687e-01 6.938977e-01 2.205577e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 87 - O_Lyso_7 N_Lyso_11 1 3.129764e-04 7.202522e-08 ; 0.247550 3.399996e-01 9.999931e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 60 88 - O_Lyso_7 CA_Lyso_11 1 1.389232e-03 1.419093e-06 ; 0.317351 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 89 - O_Lyso_7 CB_Lyso_11 1 1.248987e-03 1.147119e-06 ; 0.311775 3.399752e-01 9.995176e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 90 - O_Lyso_7 CG_Lyso_11 1 1.705206e-03 2.229921e-06 ; 0.330688 3.259901e-01 7.615287e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 91 - O_Lyso_7 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 93 - O_Lyso_7 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 94 - O_Lyso_7 C_Lyso_11 1 1.987182e-03 2.946904e-06 ; 0.337692 3.350034e-01 9.074096e-01 7.521000e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 95 - O_Lyso_7 O_Lyso_11 1 1.243715e-03 1.363628e-06 ; 0.321116 2.835866e-01 3.338780e-01 2.501175e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 96 - O_Lyso_7 N_Lyso_12 1 4.831495e-04 1.748718e-07 ; 0.266956 3.337208e-01 8.850580e-01 2.501675e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 60 97 - O_Lyso_7 CA_Lyso_12 1 2.701626e-03 5.652594e-06 ; 0.357633 3.228069e-01 7.158205e-01 2.500475e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 98 - O_Lyso_7 C_Lyso_12 1 3.152965e-03 8.991523e-06 ; 0.376576 2.764044e-01 2.903579e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 99 - O_Lyso_7 O_Lyso_12 1 1.958138e-03 2.925366e-06 ; 0.338109 3.276775e-01 7.869298e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 100 - O_Lyso_7 N_Lyso_13 1 0.000000e+00 7.667707e-07 ; 0.309306 -7.667707e-07 2.586250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 60 101 - O_Lyso_7 CA_Lyso_13 1 0.000000e+00 9.209517e-06 ; 0.380499 -9.209517e-06 4.300000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 102 - O_Lyso_7 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 108 - O_Lyso_7 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 119 - O_Lyso_7 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 127 - O_Lyso_7 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 136 - O_Lyso_7 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 144 - O_Lyso_7 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 156 - O_Lyso_7 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 165 - O_Lyso_7 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 170 - O_Lyso_7 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 171 - O_Lyso_7 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 173 - O_Lyso_7 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 180 - O_Lyso_7 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 186 - O_Lyso_7 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 187 - O_Lyso_7 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 189 - O_Lyso_7 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 193 - O_Lyso_7 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 205 - O_Lyso_7 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 217 - O_Lyso_7 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 224 - O_Lyso_7 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 232 - O_Lyso_7 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 236 - O_Lyso_7 CA_Lyso_29 1 0.000000e+00 5.029065e-06 ; 0.361791 -5.029065e-06 3.337425e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 238 - O_Lyso_7 CB_Lyso_29 1 6.405531e-03 4.652330e-05 ; 0.440067 2.204853e-01 9.788045e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 60 239 - O_Lyso_7 CG1_Lyso_29 1 3.510592e-03 1.323451e-05 ; 0.394507 2.328053e-01 1.243766e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 60 240 - O_Lyso_7 CG2_Lyso_29 1 1.790500e-03 2.629447e-06 ; 0.337144 3.048063e-01 5.044158e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 60 241 - O_Lyso_7 CD_Lyso_29 1 2.021975e-03 3.225180e-06 ; 0.341819 3.169112e-01 6.382851e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 60 242 - O_Lyso_7 O_Lyso_29 1 0.000000e+00 4.042922e-06 ; 0.355270 -4.042922e-06 1.350550e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 60 244 - O_Lyso_7 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 248 - O_Lyso_7 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 258 - O_Lyso_7 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 266 - O_Lyso_7 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 274 - O_Lyso_7 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 281 - O_Lyso_7 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 290 - O_Lyso_7 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 296 - O_Lyso_7 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 303 - O_Lyso_7 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 309 - O_Lyso_7 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 317 - O_Lyso_7 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 322 - O_Lyso_7 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 325 - O_Lyso_7 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 330 - O_Lyso_7 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 335 - O_Lyso_7 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 344 - O_Lyso_7 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 350 - O_Lyso_7 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 356 - O_Lyso_7 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 357 - O_Lyso_7 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 359 - O_Lyso_7 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 367 - O_Lyso_7 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 372 - O_Lyso_7 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 373 - O_Lyso_7 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 375 - O_Lyso_7 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 384 - O_Lyso_7 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 389 - O_Lyso_7 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 397 - O_Lyso_7 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 401 - O_Lyso_7 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 412 - O_Lyso_7 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 417 - O_Lyso_7 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 420 - O_Lyso_7 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 427 - O_Lyso_7 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 432 - O_Lyso_7 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 435 - O_Lyso_7 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 439 - O_Lyso_7 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 446 - O_Lyso_7 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 454 - O_Lyso_7 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 461 - O_Lyso_7 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 470 - O_Lyso_7 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 475 - O_Lyso_7 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 476 - O_Lyso_7 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 478 - O_Lyso_7 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 484 - O_Lyso_7 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 485 - O_Lyso_7 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 487 - O_Lyso_7 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 492 - O_Lyso_7 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 498 - O_Lyso_7 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 499 - O_Lyso_7 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 501 - O_Lyso_7 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 510 - O_Lyso_7 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 518 - O_Lyso_7 CE1_Lyso_67 1 0.000000e+00 1.026311e-06 ; 0.316913 -1.026311e-06 2.731800e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 525 - O_Lyso_7 CE2_Lyso_67 1 0.000000e+00 1.026311e-06 ; 0.316913 -1.026311e-06 2.731800e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 60 526 - O_Lyso_7 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 529 - O_Lyso_7 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 534 - O_Lyso_7 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 537 - O_Lyso_7 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 543 - O_Lyso_7 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 546 - O_Lyso_7 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 551 - O_Lyso_7 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 552 - O_Lyso_7 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 554 - O_Lyso_7 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 561 - O_Lyso_7 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 566 - O_Lyso_7 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 567 - O_Lyso_7 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 569 - O_Lyso_7 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 574 - O_Lyso_7 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 579 - O_Lyso_7 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 586 - O_Lyso_7 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 597 - O_Lyso_7 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 601 - O_Lyso_7 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 609 - O_Lyso_7 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 617 - O_Lyso_7 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 628 - O_Lyso_7 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 633 - O_Lyso_7 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 636 - O_Lyso_7 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 641 - O_Lyso_7 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 650 - O_Lyso_7 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 658 - O_Lyso_7 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 667 - O_Lyso_7 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 674 - O_Lyso_7 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 681 - O_Lyso_7 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 693 - O_Lyso_7 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 698 - O_Lyso_7 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 699 - O_Lyso_7 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 701 - O_Lyso_7 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 707 - O_Lyso_7 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 715 - O_Lyso_7 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 720 - O_Lyso_7 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 721 - O_Lyso_7 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 723 - O_Lyso_7 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 728 - O_Lyso_7 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 735 - O_Lyso_7 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 746 - O_Lyso_7 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 757 - O_Lyso_7 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 762 - O_Lyso_7 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 767 - O_Lyso_7 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 772 - O_Lyso_7 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 780 - O_Lyso_7 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 785 - O_Lyso_7 ND2_Lyso_101 1 0.000000e+00 1.399217e-06 ; 0.325205 -1.399217e-06 1.135250e-05 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 60 786 - O_Lyso_7 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 788 - O_Lyso_7 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 796 - O_Lyso_7 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 803 - O_Lyso_7 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 814 - O_Lyso_7 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 820 - O_Lyso_7 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 823 - O_Lyso_7 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 831 - O_Lyso_7 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 835 - O_Lyso_7 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 841 - O_Lyso_7 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 842 - O_Lyso_7 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 844 - O_Lyso_7 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 851 - O_Lyso_7 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 855 - O_Lyso_7 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 862 - O_Lyso_7 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 867 - O_Lyso_7 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 871 - O_Lyso_7 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 882 - O_Lyso_7 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 889 - O_Lyso_7 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 894 - O_Lyso_7 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 897 - O_Lyso_7 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 903 - O_Lyso_7 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 911 - O_Lyso_7 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 922 - O_Lyso_7 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 930 - O_Lyso_7 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 938 - O_Lyso_7 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 944 - O_Lyso_7 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 947 - O_Lyso_7 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 953 - O_Lyso_7 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 956 - O_Lyso_7 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 965 - O_Lyso_7 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 976 - O_Lyso_7 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 990 - O_Lyso_7 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 995 - O_Lyso_7 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 996 - O_Lyso_7 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 998 - O_Lyso_7 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1004 - O_Lyso_7 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1005 - O_Lyso_7 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1007 - O_Lyso_7 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1012 - O_Lyso_7 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1017 - O_Lyso_7 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1024 - O_Lyso_7 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1029 - O_Lyso_7 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1032 - O_Lyso_7 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1040 - O_Lyso_7 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1045 - O_Lyso_7 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1054 - O_Lyso_7 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1060 - O_Lyso_7 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1071 - O_Lyso_7 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1085 - O_Lyso_7 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1097 - O_Lyso_7 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1102 - O_Lyso_7 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1105 - O_Lyso_7 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1111 - O_Lyso_7 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1114 - O_Lyso_7 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1121 - O_Lyso_7 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1128 - O_Lyso_7 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1133 - O_Lyso_7 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1136 - O_Lyso_7 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1147 - O_Lyso_7 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1152 - O_Lyso_7 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1161 - O_Lyso_7 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1172 - O_Lyso_7 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1179 - O_Lyso_7 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1187 - O_Lyso_7 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1194 - O_Lyso_7 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1201 - O_Lyso_7 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1206 - O_Lyso_7 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1217 - O_Lyso_7 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1224 - O_Lyso_7 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1228 - O_Lyso_7 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1235 - O_Lyso_7 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1249 - O_Lyso_7 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1254 - O_Lyso_7 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1255 - O_Lyso_7 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1257 - O_Lyso_7 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1262 - O_Lyso_7 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 60 1274 - O_Lyso_7 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1283 - O_Lyso_7 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 60 1284 - N_Lyso_8 CD_Lyso_8 1 0.000000e+00 4.445031e-05 ; 0.433833 -4.445031e-05 9.096053e-01 9.440840e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 65 - N_Lyso_8 NE_Lyso_8 1 0.000000e+00 1.066615e-06 ; 0.317932 -1.066615e-06 1.103050e-04 6.184318e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 61 66 - N_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.530609e-06 ; 0.351281 -3.530609e-06 9.999888e-01 9.999027e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 73 - N_Lyso_8 CB_Lyso_9 1 0.000000e+00 9.463408e-06 ; 0.381362 -9.463408e-06 9.856810e-01 3.001146e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 74 - N_Lyso_8 CG1_Lyso_9 1 0.000000e+00 2.977269e-06 ; 0.346326 -2.977269e-06 1.586170e-03 1.561052e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 75 - N_Lyso_8 CG2_Lyso_9 1 0.000000e+00 2.909898e-06 ; 0.345666 -2.909898e-06 9.631500e-05 5.472064e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 76 - N_Lyso_8 CD_Lyso_9 1 0.000000e+00 2.687800e-06 ; 0.343386 -2.687800e-06 6.805000e-05 1.384713e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 77 - N_Lyso_8 C_Lyso_9 1 2.566889e-03 1.228285e-05 ; 0.410502 1.341081e-01 5.729120e-01 4.222231e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 78 - N_Lyso_8 N_Lyso_10 1 3.648176e-03 1.145931e-05 ; 0.382690 2.903576e-01 7.294036e-01 2.575680e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 61 80 - N_Lyso_8 CA_Lyso_10 1 1.297078e-02 1.354456e-04 ; 0.467520 3.105325e-01 5.638278e-01 6.812900e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 81 - N_Lyso_8 CB_Lyso_10 1 3.540434e-03 2.835250e-05 ; 0.447290 1.105253e-01 1.153668e-02 2.089550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 82 - N_Lyso_8 N_Lyso_11 1 1.285918e-03 5.053006e-06 ; 0.397243 8.181199e-02 6.600800e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 61 88 - N_Lyso_8 CA_Lyso_11 1 8.658072e-03 1.008878e-04 ; 0.476142 1.857564e-01 4.982067e-02 2.404375e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 89 - N_Lyso_8 CB_Lyso_11 1 3.141570e-03 2.439926e-05 ; 0.445012 1.011246e-01 9.609305e-03 4.754650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 90 - N_Lyso_8 CG_Lyso_11 1 0.000000e+00 4.073877e-06 ; 0.355495 -4.073877e-06 6.576325e-04 2.738825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 91 - N_Lyso_8 C_Lyso_11 1 0.000000e+00 2.062089e-06 ; 0.335886 -2.062089e-06 1.185950e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 95 - N_Lyso_8 O_Lyso_11 1 1.029292e-03 2.406380e-06 ; 0.364310 1.100660e-01 1.143410e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 61 96 - N_Lyso_8 N_Lyso_12 1 3.595345e-03 1.195624e-05 ; 0.386345 2.702878e-01 2.577976e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 61 97 - N_Lyso_8 CA_Lyso_12 1 6.779638e-03 3.894663e-05 ; 0.423198 2.950416e-01 4.171816e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 98 - N_Lyso_8 C_Lyso_12 1 3.989189e-03 1.762294e-05 ; 0.405072 2.257517e-01 1.084352e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 99 - N_Lyso_8 O_Lyso_12 1 1.662957e-03 2.838594e-06 ; 0.345703 2.435560e-01 1.532950e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 61 100 - N_Lyso_8 N_Lyso_13 1 0.000000e+00 1.398371e-06 ; 0.325189 -1.398371e-06 2.587000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 61 101 - N_Lyso_8 CA_Lyso_13 1 0.000000e+00 9.103989e-06 ; 0.380133 -9.103989e-06 3.541000e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 102 - N_Lyso_8 CB_Lyso_13 1 0.000000e+00 4.319253e-06 ; 0.357232 -4.319253e-06 4.229850e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 103 - N_Lyso_8 CG_Lyso_13 1 0.000000e+00 8.696679e-06 ; 0.378686 -8.696679e-06 5.052625e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 104 - N_Lyso_8 CD1_Lyso_13 1 0.000000e+00 3.416937e-06 ; 0.350324 -3.416937e-06 2.649325e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 105 - N_Lyso_8 CD2_Lyso_13 1 0.000000e+00 2.944529e-06 ; 0.346007 -2.944529e-06 8.272825e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 106 - N_Lyso_8 CB_Lyso_29 1 7.548979e-03 7.760779e-05 ; 0.466304 1.835740e-01 4.775059e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 61 239 - N_Lyso_8 CG1_Lyso_29 1 6.801073e-03 3.995292e-05 ; 0.424778 2.894319e-01 3.740685e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 61 240 - N_Lyso_8 CG2_Lyso_29 1 2.495805e-03 6.196313e-06 ; 0.367977 2.513205e-01 1.782789e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 241 - N_Lyso_8 CD_Lyso_29 1 1.682304e-03 2.122334e-06 ; 0.328714 3.333766e-01 8.791552e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 61 242 - N_Lyso_8 CE1_Lyso_67 1 2.471811e-03 9.408817e-06 ; 0.395142 1.623437e-01 3.160013e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 525 - N_Lyso_8 CE2_Lyso_67 1 2.471811e-03 9.408817e-06 ; 0.395142 1.623437e-01 3.160013e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 526 - N_Lyso_8 CZ_Lyso_67 1 1.757279e-03 3.422997e-06 ; 0.353395 2.255354e-01 1.079802e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 61 527 - CA_Lyso_8 NE_Lyso_8 1 0.000000e+00 1.704475e-05 ; 0.400528 -1.704475e-05 9.999423e-01 9.996757e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 66 - CA_Lyso_8 CZ_Lyso_8 1 0.000000e+00 1.576644e-05 ; 0.397934 -1.576644e-05 5.590718e-01 5.187019e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 67 - CA_Lyso_8 NH1_Lyso_8 1 0.000000e+00 1.809265e-05 ; 0.402524 -1.809265e-05 1.301784e-01 8.572996e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 68 - CA_Lyso_8 NH2_Lyso_8 1 0.000000e+00 1.809265e-05 ; 0.402524 -1.809265e-05 1.301784e-01 8.572996e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 69 - CA_Lyso_8 CB_Lyso_9 1 0.000000e+00 9.326771e-05 ; 0.461471 -9.326771e-05 1.000000e+00 9.999958e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 74 - CA_Lyso_8 CG1_Lyso_9 1 0.000000e+00 7.571393e-05 ; 0.453522 -7.571393e-05 9.981958e-01 8.907994e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 75 - CA_Lyso_8 CG2_Lyso_9 1 0.000000e+00 2.694239e-05 ; 0.416105 -2.694239e-05 2.621617e-03 4.885242e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 76 - CA_Lyso_8 CD_Lyso_9 1 0.000000e+00 5.686790e-05 ; 0.442832 -5.686790e-05 1.866285e-01 2.987441e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 77 - CA_Lyso_8 C_Lyso_9 1 0.000000e+00 9.517108e-06 ; 0.381542 -9.517108e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 78 - CA_Lyso_8 O_Lyso_9 1 0.000000e+00 3.186204e-05 ; 0.421961 -3.186204e-05 2.549110e-01 7.730181e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 62 79 - CA_Lyso_8 N_Lyso_10 1 0.000000e+00 3.895632e-06 ; 0.354172 -3.895632e-06 1.000000e+00 5.152682e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 80 - CA_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.716187e-05 ; 0.416387 -2.716187e-05 1.000000e+00 4.955711e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 81 - CA_Lyso_8 CB_Lyso_10 1 0.000000e+00 5.166077e-05 ; 0.439302 -5.166077e-05 3.494798e-01 9.541297e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 82 - CA_Lyso_8 C_Lyso_10 1 8.497548e-03 1.154483e-04 ; 0.488482 1.563651e-01 4.097128e-01 1.958721e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 86 - CA_Lyso_8 N_Lyso_11 1 8.061184e-03 5.037785e-05 ; 0.429181 3.224764e-01 9.859119e-01 1.864307e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 88 - CA_Lyso_8 CA_Lyso_11 1 1.370011e-02 1.886644e-04 ; 0.489584 2.487129e-01 1.000000e+00 7.936232e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 89 - CA_Lyso_8 CB_Lyso_11 1 1.515604e-02 2.344808e-04 ; 0.499176 2.449086e-01 6.890543e-01 5.888363e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 90 - CA_Lyso_8 CG_Lyso_11 1 1.091964e-02 2.178006e-04 ; 0.520765 1.368665e-01 9.452632e-02 6.602555e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 91 - CA_Lyso_8 C_Lyso_11 1 1.133159e-02 9.514150e-05 ; 0.450830 3.374052e-01 9.507956e-01 1.881500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 95 - CA_Lyso_8 O_Lyso_11 1 4.994911e-04 3.671916e-07 ; 0.300419 1.698646e-01 3.657653e-02 3.029100e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 62 96 - CA_Lyso_8 N_Lyso_12 1 2.420492e-03 4.329662e-06 ; 0.348411 3.382933e-01 9.673571e-01 1.120050e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 97 - CA_Lyso_8 CA_Lyso_12 1 2.562188e-03 4.839798e-06 ; 0.351590 3.391055e-01 9.827560e-01 9.841375e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 98 - CA_Lyso_8 C_Lyso_12 1 2.985770e-03 6.602306e-06 ; 0.360944 3.375646e-01 9.537475e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 99 - CA_Lyso_8 O_Lyso_12 1 1.238494e-03 1.163866e-06 ; 0.312969 3.294766e-01 8.149473e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 62 100 - CA_Lyso_8 N_Lyso_13 1 6.497516e-03 3.226736e-05 ; 0.413050 3.270931e-01 7.780375e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 62 101 - CA_Lyso_8 CA_Lyso_13 1 1.899033e-02 2.713489e-04 ; 0.492606 3.322590e-01 8.602553e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 102 - CA_Lyso_8 CB_Lyso_13 1 1.241280e-02 1.170249e-04 ; 0.459623 3.291555e-01 8.098749e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 103 - CA_Lyso_8 CG_Lyso_13 1 2.646929e-02 5.761169e-04 ; 0.528398 3.040283e-01 4.968417e-01 3.000900e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 104 - CA_Lyso_8 CD1_Lyso_13 1 1.131363e-02 1.515308e-04 ; 0.487322 2.111754e-01 8.167205e-02 8.451275e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 105 - CA_Lyso_8 CD2_Lyso_13 1 8.249774e-03 8.252556e-05 ; 0.464185 2.061749e-01 7.410435e-02 4.943225e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 106 - CA_Lyso_8 CA_Lyso_29 1 2.207450e-02 6.034322e-04 ; 0.548853 2.018799e-01 6.816681e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 238 - CA_Lyso_8 CB_Lyso_29 1 2.318729e-02 4.320954e-04 ; 0.514898 3.110716e-01 5.697696e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 62 239 - CA_Lyso_8 CG1_Lyso_29 1 1.241318e-02 1.141686e-04 ; 0.457731 3.374111e-01 9.509032e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 240 - CA_Lyso_8 CG2_Lyso_29 1 3.360396e-03 9.591641e-06 ; 0.376632 2.943255e-01 4.114129e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 241 - CA_Lyso_8 CD_Lyso_29 1 2.898449e-03 6.201552e-06 ; 0.358968 3.386656e-01 9.743850e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 62 242 - CA_Lyso_8 CE_Lyso_60 1 0.000000e+00 4.772187e-05 ; 0.436408 -4.772187e-05 4.930750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 62 467 - CA_Lyso_8 CG_Lyso_67 1 0.000000e+00 2.022141e-05 ; 0.406273 -2.022141e-05 3.560000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 522 - CA_Lyso_8 CE1_Lyso_67 1 6.847236e-03 5.723717e-05 ; 0.450499 2.047823e-01 7.212467e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 525 - CA_Lyso_8 CE2_Lyso_67 1 6.847236e-03 5.723717e-05 ; 0.450499 2.047823e-01 7.212467e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 526 - CA_Lyso_8 CZ_Lyso_67 1 5.397408e-03 3.170908e-05 ; 0.424782 2.296819e-01 1.170473e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 62 527 - CB_Lyso_8 CZ_Lyso_8 1 0.000000e+00 6.992120e-06 ; 0.371864 -6.992120e-06 9.999503e-01 9.994858e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 67 - CB_Lyso_8 NH1_Lyso_8 1 0.000000e+00 3.125868e-06 ; 0.347734 -3.125868e-06 5.175395e-01 5.074985e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 63 68 - CB_Lyso_8 NH2_Lyso_8 1 0.000000e+00 3.125868e-06 ; 0.347734 -3.125868e-06 5.175395e-01 5.074985e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 63 69 - CB_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.523136e-05 ; 0.425511 -3.523136e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 73 - CB_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.815128e-05 ; 0.417630 -2.815128e-05 9.963503e-01 8.836537e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 74 - CB_Lyso_8 CG1_Lyso_9 1 3.165235e-03 3.563573e-05 ; 0.473420 7.028560e-02 8.569079e-01 2.184594e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 75 - CB_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.252069e-05 ; 0.390363 -1.252069e-05 1.675075e-04 6.779411e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 76 - CB_Lyso_8 CD_Lyso_9 1 0.000000e+00 3.604575e-05 ; 0.426322 -3.604575e-05 7.926284e-02 2.651326e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 77 - CB_Lyso_8 C_Lyso_9 1 0.000000e+00 1.172705e-04 ; 0.470362 -1.172705e-04 1.372347e-02 6.932159e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 78 - CB_Lyso_8 CA_Lyso_11 1 0.000000e+00 7.643359e-06 ; 0.374634 -7.643359e-06 4.989455e-03 9.426712e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 89 - CB_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.303426e-05 ; 0.391673 -1.303426e-05 4.183325e-04 6.418465e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 90 - CB_Lyso_8 O_Lyso_11 1 1.535703e-03 4.057582e-06 ; 0.371815 1.453072e-01 2.268900e-02 5.197550e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 63 96 - CB_Lyso_8 N_Lyso_12 1 6.912882e-03 4.506922e-05 ; 0.432219 2.650808e-01 2.329732e-01 2.505775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 63 97 - CB_Lyso_8 CA_Lyso_12 1 7.345833e-03 4.074567e-05 ; 0.420733 3.310859e-01 8.408529e-01 9.231075e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 98 - CB_Lyso_8 C_Lyso_12 1 4.891150e-03 1.858216e-05 ; 0.395016 3.218589e-01 7.027460e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 99 - CB_Lyso_8 O_Lyso_12 1 1.806029e-03 2.888174e-06 ; 0.341966 2.823360e-01 3.258564e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 63 100 - CB_Lyso_8 N_Lyso_13 1 3.982541e-03 1.375601e-05 ; 0.388796 2.882492e-01 3.655639e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 63 101 - CB_Lyso_8 CA_Lyso_13 1 1.466079e-02 1.653435e-04 ; 0.473556 3.249882e-01 7.468349e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 102 - CB_Lyso_8 CB_Lyso_13 1 5.919146e-03 2.664339e-05 ; 0.406339 3.287522e-01 8.035477e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 103 - CB_Lyso_8 CG_Lyso_13 1 1.288062e-02 1.301459e-04 ; 0.464960 3.187007e-01 6.608868e-01 9.526575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 104 - CB_Lyso_8 CD1_Lyso_13 1 6.319970e-03 4.104188e-05 ; 0.431935 2.433003e-01 1.525349e-01 1.123550e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 105 - CB_Lyso_8 CD2_Lyso_13 1 6.612299e-03 3.851858e-05 ; 0.424183 2.837754e-01 3.351056e-01 4.620825e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 106 - CB_Lyso_8 C_Lyso_13 1 0.000000e+00 1.129015e-05 ; 0.387012 -1.129015e-05 7.620000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 107 - CB_Lyso_8 CA_Lyso_29 1 0.000000e+00 3.390114e-05 ; 0.424148 -3.390114e-05 8.715425e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 238 - CB_Lyso_8 CB_Lyso_29 1 1.443679e-02 2.328970e-04 ; 0.502669 2.237266e-01 1.042481e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 63 239 - CB_Lyso_8 CG1_Lyso_29 1 1.149852e-02 1.065018e-04 ; 0.458268 3.103610e-01 5.619499e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 240 - CB_Lyso_8 CG2_Lyso_29 1 3.883906e-03 1.682211e-05 ; 0.403740 2.241801e-01 1.051716e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 241 - CB_Lyso_8 CD_Lyso_29 1 3.730440e-03 1.033001e-05 ; 0.374734 3.367903e-01 9.394941e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 63 242 - CB_Lyso_8 CG_Lyso_60 1 0.000000e+00 2.658857e-05 ; 0.415647 -2.658857e-05 1.135250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 465 - CB_Lyso_8 CD_Lyso_60 1 0.000000e+00 2.070305e-05 ; 0.407070 -2.070305e-05 1.411475e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 466 - CB_Lyso_8 CE_Lyso_60 1 3.283036e-03 3.760302e-05 ; 0.474779 7.165866e-02 5.418155e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 63 467 - CB_Lyso_8 CG_Lyso_67 1 0.000000e+00 9.235915e-06 ; 0.380589 -9.235915e-06 6.504000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 522 - CB_Lyso_8 CD1_Lyso_67 1 2.640592e-03 2.285093e-05 ; 0.453107 7.628493e-02 5.928167e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 523 - CB_Lyso_8 CD2_Lyso_67 1 2.640592e-03 2.285093e-05 ; 0.453107 7.628493e-02 5.928167e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 524 - CB_Lyso_8 CE1_Lyso_67 1 3.246845e-03 1.391437e-05 ; 0.403027 1.894086e-01 5.348750e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 525 - CB_Lyso_8 CE2_Lyso_67 1 3.246845e-03 1.391437e-05 ; 0.403027 1.894086e-01 5.348750e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 526 - CB_Lyso_8 CZ_Lyso_67 1 4.300025e-03 2.153548e-05 ; 0.413632 2.146483e-01 8.737797e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 63 527 - CG_Lyso_8 NH1_Lyso_8 1 0.000000e+00 5.414438e-06 ; 0.364024 -5.414438e-06 9.999273e-01 9.986090e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 64 68 - CG_Lyso_8 NH2_Lyso_8 1 0.000000e+00 5.414438e-06 ; 0.364024 -5.414438e-06 9.999273e-01 9.986090e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 64 69 - CG_Lyso_8 O_Lyso_8 1 0.000000e+00 2.175395e-06 ; 0.337387 -2.175395e-06 9.998181e-01 9.708514e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 64 71 - CG_Lyso_8 N_Lyso_9 1 0.000000e+00 1.241650e-05 ; 0.390092 -1.241650e-05 9.989136e-01 9.896595e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 64 72 - CG_Lyso_8 CA_Lyso_9 1 0.000000e+00 5.545280e-05 ; 0.441903 -5.545280e-05 8.894875e-01 8.002556e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 73 - CG_Lyso_8 CB_Lyso_9 1 0.000000e+00 7.660400e-05 ; 0.453964 -7.660400e-05 3.620789e-01 2.671914e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 74 - CG_Lyso_8 CG1_Lyso_9 1 0.000000e+00 6.807526e-05 ; 0.449520 -6.807526e-05 3.066370e-01 8.836797e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 75 - CG_Lyso_8 CD_Lyso_9 1 2.122533e-03 1.604971e-05 ; 0.443032 7.017490e-02 6.209148e-02 1.586366e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 64 77 - CG_Lyso_8 C_Lyso_9 1 0.000000e+00 1.287984e-05 ; 0.391284 -1.287984e-05 1.952500e-06 2.943575e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 78 - CG_Lyso_8 CA_Lyso_11 1 0.000000e+00 4.247373e-05 ; 0.432192 -4.247373e-05 5.231125e-04 4.794117e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 89 - CG_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.362725e-05 ; 0.411577 -2.362725e-05 8.526000e-05 2.841867e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 90 - CG_Lyso_8 C_Lyso_11 1 0.000000e+00 6.364100e-06 ; 0.368959 -6.364100e-06 1.303257e-03 4.821575e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 95 - CG_Lyso_8 O_Lyso_11 1 1.243769e-03 3.562173e-06 ; 0.376845 1.085687e-01 1.110599e-02 2.500450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 64 96 - CG_Lyso_8 N_Lyso_12 1 6.672371e-03 4.396917e-05 ; 0.432990 2.531350e-01 1.846813e-01 2.764500e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 64 97 - CG_Lyso_8 CA_Lyso_12 1 5.160646e-03 1.998256e-05 ; 0.396270 3.331940e-01 8.760378e-01 1.265990e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 98 - CG_Lyso_8 C_Lyso_12 1 3.775302e-03 1.080623e-05 ; 0.376808 3.297380e-01 8.191004e-01 5.430000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 99 - CG_Lyso_8 O_Lyso_12 1 2.055727e-03 3.686731e-06 ; 0.348561 2.865690e-01 3.538133e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 64 100 - CG_Lyso_8 N_Lyso_13 1 3.319450e-03 8.484130e-06 ; 0.369763 3.246871e-01 7.424760e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 64 101 - CG_Lyso_8 CA_Lyso_13 1 8.467468e-03 5.374544e-05 ; 0.430293 3.335074e-01 8.813942e-01 8.743500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 102 - CG_Lyso_8 CB_Lyso_13 1 2.593098e-03 5.006632e-06 ; 0.352875 3.357626e-01 9.209049e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 103 - CG_Lyso_8 CG_Lyso_13 1 7.161040e-03 3.842798e-05 ; 0.418419 3.336143e-01 8.832275e-01 4.843300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 104 - CG_Lyso_8 CD1_Lyso_13 1 4.381177e-03 1.632121e-05 ; 0.393726 2.940148e-01 4.089345e-01 7.980525e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 64 105 - CG_Lyso_8 CD2_Lyso_13 1 5.293131e-03 2.127454e-05 ; 0.398741 3.292344e-01 8.111186e-01 2.513700e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 64 106 - CG_Lyso_8 C_Lyso_13 1 0.000000e+00 7.374051e-06 ; 0.373516 -7.374051e-06 4.541500e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 107 - CG_Lyso_8 CB_Lyso_29 1 1.064045e-02 1.377351e-04 ; 0.484560 2.055019e-01 7.314093e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 64 239 - CG_Lyso_8 CG1_Lyso_29 1 5.948083e-03 3.054243e-05 ; 0.415357 2.895946e-01 3.752540e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 240 - CG_Lyso_8 CG2_Lyso_29 1 3.311050e-03 1.354833e-05 ; 0.399932 2.022953e-01 6.871967e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 64 241 - CG_Lyso_8 CD_Lyso_29 1 3.383725e-03 8.813234e-06 ; 0.370928 3.247842e-01 7.438793e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 64 242 - CG_Lyso_8 CD_Lyso_60 1 6.643387e-03 8.194650e-05 ; 0.480681 1.346445e-01 1.844032e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 466 - CG_Lyso_8 CE_Lyso_60 1 4.879852e-03 3.644761e-05 ; 0.442124 1.633369e-01 3.221633e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 467 - CG_Lyso_8 NZ_Lyso_60 1 1.609188e-03 5.305946e-06 ; 0.385797 1.220086e-01 1.442308e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 64 468 - CG_Lyso_8 CG_Lyso_64 1 0.000000e+00 2.307119e-05 ; 0.410761 -2.307119e-05 5.119750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 496 - CG_Lyso_8 OE1_Lyso_64 1 0.000000e+00 2.278635e-06 ; 0.338693 -2.278635e-06 9.776000e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 64 498 - CG_Lyso_8 OE2_Lyso_64 1 0.000000e+00 2.278635e-06 ; 0.338693 -2.278635e-06 9.776000e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 64 499 - CG_Lyso_8 CB_Lyso_67 1 0.000000e+00 2.774116e-05 ; 0.417119 -2.774116e-05 6.930000e-06 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 64 521 - CG_Lyso_8 CD1_Lyso_67 1 2.232044e-03 1.104418e-05 ; 0.412799 1.127748e-01 1.205253e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 523 - CG_Lyso_8 CD2_Lyso_67 1 2.232044e-03 1.104418e-05 ; 0.412799 1.127748e-01 1.205253e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 524 - CG_Lyso_8 CE1_Lyso_67 1 1.210580e-03 2.444111e-06 ; 0.355512 1.499016e-01 2.480931e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 525 - CG_Lyso_8 CE2_Lyso_67 1 1.210580e-03 2.444111e-06 ; 0.355512 1.499016e-01 2.480931e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 526 - CG_Lyso_8 CZ_Lyso_67 1 1.478135e-03 3.640635e-06 ; 0.367489 1.500344e-01 2.487346e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 64 527 - CD_Lyso_8 C_Lyso_8 1 0.000000e+00 9.573431e-07 ; 0.315081 -9.573431e-07 9.987952e-01 9.941901e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 70 - CD_Lyso_8 O_Lyso_8 1 0.000000e+00 6.456145e-07 ; 0.304905 -6.456145e-07 6.367509e-01 2.741597e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 65 71 - CD_Lyso_8 N_Lyso_9 1 0.000000e+00 2.671293e-06 ; 0.343210 -2.671293e-06 3.160108e-01 3.097914e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 65 72 - CD_Lyso_8 CA_Lyso_9 1 0.000000e+00 8.854742e-06 ; 0.379255 -8.854742e-06 2.804526e-01 2.599101e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 73 - CD_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.065885e-05 ; 0.406998 -2.065885e-05 1.184684e-01 4.858712e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 74 - CD_Lyso_8 CG1_Lyso_9 1 1.807508e-03 1.038612e-05 ; 0.423216 7.864066e-02 1.356637e-01 2.939961e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 75 - CD_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.925145e-05 ; 0.404612 -1.925145e-05 6.075000e-07 1.424732e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 76 - CD_Lyso_8 CD_Lyso_9 1 1.558071e-03 7.805485e-06 ; 0.413652 7.775255e-02 3.036078e-02 6.694080e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 77 - CD_Lyso_8 C_Lyso_9 1 0.000000e+00 5.299751e-06 ; 0.363375 -5.299751e-06 4.085575e-04 5.165097e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 78 - CD_Lyso_8 CA_Lyso_11 1 0.000000e+00 1.460868e-05 ; 0.395413 -1.460868e-05 8.653050e-04 5.379860e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 89 - CD_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.243323e-05 ; 0.409802 -2.243323e-05 2.317925e-04 4.633365e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 90 - CD_Lyso_8 C_Lyso_11 1 0.000000e+00 8.502459e-06 ; 0.377974 -8.502459e-06 1.398525e-04 3.664250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 95 - CD_Lyso_8 O_Lyso_11 1 0.000000e+00 3.969544e-06 ; 0.354728 -3.969544e-06 2.215000e-06 4.999150e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 65 96 - CD_Lyso_8 N_Lyso_12 1 3.830553e-03 2.177824e-05 ; 0.422468 1.684381e-01 3.557588e-02 4.029275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 65 97 - CD_Lyso_8 CA_Lyso_12 1 6.555133e-03 3.986960e-05 ; 0.427245 2.694395e-01 4.143082e-01 2.197360e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 98 - CD_Lyso_8 C_Lyso_12 1 3.454848e-03 1.046650e-05 ; 0.380390 2.850995e-01 3.438460e-01 1.854600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 99 - CD_Lyso_8 O_Lyso_12 1 1.071889e-03 1.258030e-06 ; 0.324781 2.283225e-01 1.139938e-01 2.314100e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 65 100 - CD_Lyso_8 N_Lyso_13 1 4.731984e-03 1.922788e-05 ; 0.399467 2.911355e-01 3.866683e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 65 101 - CD_Lyso_8 CA_Lyso_13 1 1.187720e-02 1.068325e-04 ; 0.456035 3.301147e-01 8.251231e-01 2.501600e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 102 - CD_Lyso_8 CB_Lyso_13 1 2.445125e-03 4.427409e-06 ; 0.349120 3.375921e-01 9.542569e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 103 - CD_Lyso_8 CG_Lyso_13 1 5.855824e-03 2.558369e-05 ; 0.404324 3.350834e-01 9.088223e-01 5.019900e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 104 - CD_Lyso_8 CD1_Lyso_13 1 3.147736e-03 8.507797e-06 ; 0.373224 2.911519e-01 5.026954e-01 1.747917e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 105 - CD_Lyso_8 CD2_Lyso_13 1 2.614011e-03 5.164883e-06 ; 0.354236 3.307457e-01 8.353095e-01 4.997000e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 106 - CD_Lyso_8 C_Lyso_13 1 0.000000e+00 9.950633e-06 ; 0.382961 -9.950633e-06 3.084500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 107 - CD_Lyso_8 CA_Lyso_29 1 1.281529e-02 2.555244e-04 ; 0.520736 1.606811e-01 3.059481e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 238 - CD_Lyso_8 CB_Lyso_29 1 8.031300e-03 7.405335e-05 ; 0.457924 2.177544e-01 9.281829e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 239 - CD_Lyso_8 CG1_Lyso_29 1 2.985880e-03 8.959912e-06 ; 0.379786 2.487602e-01 1.696203e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 240 - CD_Lyso_8 CG2_Lyso_29 1 2.989629e-03 1.049839e-05 ; 0.389868 2.128394e-01 8.435790e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 241 - CD_Lyso_8 CD_Lyso_29 1 2.821289e-03 6.752849e-06 ; 0.365741 2.946784e-01 4.142454e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 65 242 - CD_Lyso_8 CA_Lyso_60 1 0.000000e+00 5.001281e-05 ; 0.438117 -5.001281e-05 3.063000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 463 - CD_Lyso_8 CG_Lyso_60 1 9.553087e-03 9.353762e-05 ; 0.462531 2.439165e-01 1.543734e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 465 - CD_Lyso_8 CD_Lyso_60 1 5.093311e-03 2.400561e-05 ; 0.409467 2.701641e-01 2.571785e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 466 - CD_Lyso_8 CE_Lyso_60 1 3.627908e-03 1.328316e-05 ; 0.392591 2.477144e-01 1.662058e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 467 - CD_Lyso_8 NZ_Lyso_60 1 2.375060e-03 7.091452e-06 ; 0.379469 1.988630e-01 6.428284e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 65 468 - CD_Lyso_8 CA_Lyso_64 1 0.000000e+00 5.181423e-05 ; 0.439411 -5.181423e-05 2.106500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 65 494 - CD_Lyso_8 CB_Lyso_64 1 0.000000e+00 1.927714e-05 ; 0.404657 -1.927714e-05 2.599325e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 495 - CD_Lyso_8 CG_Lyso_64 1 3.943278e-03 5.268869e-05 ; 0.487128 7.377978e-02 5.646305e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 496 - CD_Lyso_8 CB_Lyso_67 1 0.000000e+00 2.024841e-05 ; 0.406318 -2.024841e-05 1.714850e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 65 521 - CD_Lyso_8 CD1_Lyso_67 1 1.612297e-03 6.082286e-06 ; 0.394551 1.068473e-01 1.074039e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 523 - CD_Lyso_8 CD2_Lyso_67 1 1.612297e-03 6.082286e-06 ; 0.394551 1.068473e-01 1.074039e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 524 - CD_Lyso_8 CE1_Lyso_67 1 1.129789e-03 2.305386e-06 ; 0.356143 1.384174e-01 1.984406e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 525 - CD_Lyso_8 CE2_Lyso_67 1 1.129789e-03 2.305386e-06 ; 0.356143 1.384174e-01 1.984406e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 526 - CD_Lyso_8 CZ_Lyso_67 1 2.336896e-03 1.097541e-05 ; 0.409226 1.243936e-01 1.510773e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 65 527 - NE_Lyso_8 C_Lyso_8 1 0.000000e+00 1.764562e-07 ; 0.273665 -1.764562e-07 2.689000e-01 8.940705e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 70 - NE_Lyso_8 O_Lyso_8 1 2.554414e-04 1.536731e-07 ; 0.290548 1.061511e-01 1.436019e-01 1.822684e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 66 71 - NE_Lyso_8 N_Lyso_9 1 5.725424e-04 8.591581e-07 ; 0.338359 9.538546e-02 1.110789e-01 1.738198e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 66 72 - NE_Lyso_8 CA_Lyso_9 1 1.940388e-03 8.677969e-06 ; 0.405902 1.084674e-01 1.206035e-01 1.463358e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 66 73 - NE_Lyso_8 CB_Lyso_9 1 4.854943e-03 4.016325e-05 ; 0.449719 1.467166e-01 7.902802e-02 4.557807e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 66 74 - NE_Lyso_8 CG1_Lyso_9 1 1.472620e-03 3.827130e-06 ; 0.370792 1.416604e-01 1.389588e-01 8.842217e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 75 - NE_Lyso_8 CD_Lyso_9 1 1.884774e-03 6.485225e-06 ; 0.388548 1.369410e-01 4.293668e-02 2.994737e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 66 77 - NE_Lyso_8 C_Lyso_9 1 0.000000e+00 1.041627e-06 ; 0.317304 -1.041627e-06 9.489250e-05 5.409685e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 78 - NE_Lyso_8 N_Lyso_12 1 0.000000e+00 1.253840e-06 ; 0.322245 -1.253840e-06 7.707500e-05 2.751075e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 66 97 - NE_Lyso_8 CA_Lyso_12 1 2.911901e-03 1.075365e-05 ; 0.393154 1.971229e-01 6.214411e-02 8.754850e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 98 - NE_Lyso_8 C_Lyso_12 1 1.715714e-03 3.564740e-06 ; 0.357216 2.064440e-01 7.449317e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 99 - NE_Lyso_8 O_Lyso_12 1 1.009542e-03 1.532500e-06 ; 0.339010 1.662602e-01 3.410074e-02 9.577500e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 66 100 - NE_Lyso_8 N_Lyso_13 1 1.434900e-03 2.515370e-06 ; 0.347240 2.046356e-01 7.191919e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 66 101 - NE_Lyso_8 CA_Lyso_13 1 5.610184e-03 2.979702e-05 ; 0.417701 2.640714e-01 2.284448e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 66 102 - NE_Lyso_8 CB_Lyso_13 1 1.618713e-03 2.191065e-06 ; 0.332594 2.989678e-01 4.502794e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 103 - NE_Lyso_8 CG_Lyso_13 1 4.922146e-03 2.049756e-05 ; 0.401105 2.954928e-01 4.208578e-01 5.616500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 66 104 - NE_Lyso_8 CD1_Lyso_13 1 1.411550e-03 2.425181e-06 ; 0.346079 2.053943e-01 7.298813e-02 5.991850e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 66 105 - NE_Lyso_8 CD2_Lyso_13 1 2.095497e-03 3.602772e-06 ; 0.346119 3.047035e-01 5.034080e-01 3.368200e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 66 106 - NE_Lyso_8 C_Lyso_13 1 0.000000e+00 2.578925e-06 ; 0.342205 -2.578925e-06 1.230500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 107 - NE_Lyso_8 O_Lyso_13 1 0.000000e+00 7.380068e-07 ; 0.308322 -7.380068e-07 3.843750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 66 108 - NE_Lyso_8 CG1_Lyso_29 1 2.512502e-03 8.893182e-06 ; 0.390384 1.774581e-01 4.239648e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 240 - NE_Lyso_8 CD_Lyso_29 1 1.420402e-03 2.604633e-06 ; 0.349856 1.936492e-01 5.808506e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 66 242 - NE_Lyso_8 CB_Lyso_60 1 0.000000e+00 4.341613e-06 ; 0.357386 -4.341613e-06 4.063125e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 464 - NE_Lyso_8 CG_Lyso_60 1 4.371294e-03 2.677288e-05 ; 0.427741 1.784288e-01 4.320435e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 465 - NE_Lyso_8 CD_Lyso_60 1 2.564459e-03 6.527312e-06 ; 0.369507 2.518820e-01 1.802359e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 466 - NE_Lyso_8 CE_Lyso_60 1 1.519366e-03 2.523982e-06 ; 0.344142 2.286539e-01 1.147308e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 467 - NE_Lyso_8 NZ_Lyso_60 1 1.301703e-03 2.331249e-06 ; 0.348481 1.817086e-01 4.604953e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 66 468 - NE_Lyso_8 CG_Lyso_64 1 0.000000e+00 4.354351e-06 ; 0.357473 -4.354351e-06 3.971100e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 66 496 - NE_Lyso_8 CD_Lyso_64 1 0.000000e+00 1.759602e-06 ; 0.331475 -1.759602e-06 4.466425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 497 - NE_Lyso_8 CD1_Lyso_67 1 0.000000e+00 1.721059e-06 ; 0.330864 -1.721059e-06 5.288600e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 523 - NE_Lyso_8 CD2_Lyso_67 1 0.000000e+00 1.721059e-06 ; 0.330864 -1.721059e-06 5.288600e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 524 - NE_Lyso_8 CZ_Lyso_67 1 0.000000e+00 2.018082e-06 ; 0.335283 -2.018082e-06 1.438300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 66 527 - NE_Lyso_8 NZ_Lyso_162 1 0.000000e+00 3.145638e-06 ; 0.347917 -3.145638e-06 8.025000e-07 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 66 1281 - CZ_Lyso_8 C_Lyso_8 1 1.835818e-03 4.887330e-06 ; 0.372283 1.723961e-01 2.155876e-01 7.546315e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 70 - CZ_Lyso_8 O_Lyso_8 1 1.007774e-03 1.584599e-06 ; 0.341004 1.602310e-01 1.193615e-01 5.293102e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 67 71 - CZ_Lyso_8 N_Lyso_9 1 1.330233e-03 3.012634e-06 ; 0.362385 1.468416e-01 1.082871e-01 6.230120e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 67 72 - CZ_Lyso_8 CA_Lyso_9 1 2.557057e-03 1.028633e-05 ; 0.398798 1.589133e-01 1.598285e-01 7.271560e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 73 - CZ_Lyso_8 CB_Lyso_9 1 4.385787e-03 2.947169e-05 ; 0.434403 1.631661e-01 1.328478e-01 5.564327e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 74 - CZ_Lyso_8 CG1_Lyso_9 1 8.962776e-04 1.244681e-06 ; 0.334018 1.613493e-01 1.816792e-01 7.883282e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 75 - CZ_Lyso_8 CG2_Lyso_9 1 0.000000e+00 6.116986e-06 ; 0.367743 -6.116986e-06 6.456850e-04 4.518882e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 76 - CZ_Lyso_8 CD_Lyso_9 1 1.944135e-03 5.026147e-06 ; 0.370469 1.879999e-01 1.506443e-01 3.893045e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 77 - CZ_Lyso_8 C_Lyso_9 1 0.000000e+00 3.293377e-06 ; 0.349250 -3.293377e-06 5.666700e-04 3.319420e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 78 - CZ_Lyso_8 O_Lyso_9 1 0.000000e+00 1.063120e-06 ; 0.317845 -1.063120e-06 4.453500e-05 1.156362e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 67 79 - CZ_Lyso_8 CA_Lyso_12 1 1.573384e-03 3.572675e-06 ; 0.362543 1.732272e-01 7.896848e-02 2.719857e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 98 - CZ_Lyso_8 C_Lyso_12 1 1.429602e-03 2.431225e-06 ; 0.345490 2.101575e-01 8.007142e-02 2.625175e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 99 - CZ_Lyso_8 O_Lyso_12 1 1.319121e-03 2.521271e-06 ; 0.352281 1.725399e-01 3.852970e-02 8.940675e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 67 100 - CZ_Lyso_8 N_Lyso_13 1 1.162131e-03 1.605605e-06 ; 0.333732 2.102865e-01 8.027253e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 67 101 - CZ_Lyso_8 CA_Lyso_13 1 4.841536e-03 2.406101e-05 ; 0.413100 2.435524e-01 1.532843e-01 4.840125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 102 - CZ_Lyso_8 CB_Lyso_13 1 1.720662e-03 2.654365e-06 ; 0.339921 2.788499e-01 3.044991e-01 4.628425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 103 - CZ_Lyso_8 CG_Lyso_13 1 6.284846e-03 3.497815e-05 ; 0.420969 2.823140e-01 3.257171e-01 8.302625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 104 - CZ_Lyso_8 CD1_Lyso_13 1 1.473871e-03 3.143660e-06 ; 0.358781 1.727520e-01 4.201959e-02 1.460687e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 105 - CZ_Lyso_8 CD2_Lyso_13 1 2.087383e-03 3.681928e-06 ; 0.347599 2.958481e-01 4.237762e-01 1.101147e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 106 - CZ_Lyso_8 C_Lyso_13 1 0.000000e+00 3.588558e-06 ; 0.351757 -3.588558e-06 1.083425e-04 2.500375e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 107 - CZ_Lyso_8 O_Lyso_13 1 0.000000e+00 1.068692e-06 ; 0.317983 -1.068692e-06 1.946675e-04 3.158800e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 67 108 - CZ_Lyso_8 CG_Lyso_15 1 0.000000e+00 2.289269e-05 ; 0.410495 -2.289269e-05 9.200000e-06 1.343838e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 123 - CZ_Lyso_8 CD1_Lyso_15 1 0.000000e+00 7.080770e-06 ; 0.372255 -7.080770e-06 4.990500e-05 7.869075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 124 - CZ_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.520423e-05 ; 0.396732 -1.520423e-05 4.520525e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 239 - CZ_Lyso_8 CG1_Lyso_29 1 2.528043e-03 1.347608e-05 ; 0.417955 1.185619e-01 1.348809e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 240 - CZ_Lyso_8 CG2_Lyso_29 1 0.000000e+00 6.540046e-06 ; 0.369798 -6.540046e-06 1.063300e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 241 - CZ_Lyso_8 CD_Lyso_29 1 1.143981e-03 2.360253e-06 ; 0.356799 1.386179e-01 1.992158e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 67 242 - CZ_Lyso_8 CA_Lyso_60 1 0.000000e+00 1.593547e-05 ; 0.398288 -1.593547e-05 3.121200e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 463 - CZ_Lyso_8 CB_Lyso_60 1 3.384685e-03 2.553310e-05 ; 0.442858 1.121690e-01 1.191138e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 464 - CZ_Lyso_8 CG_Lyso_60 1 5.573143e-03 3.086351e-05 ; 0.420621 2.515910e-01 1.792189e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 465 - CZ_Lyso_8 CD_Lyso_60 1 2.332453e-03 4.701342e-06 ; 0.355414 2.892970e-01 3.730887e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 466 - CZ_Lyso_8 CE_Lyso_60 1 1.877462e-03 3.191685e-06 ; 0.345468 2.760974e-01 2.886300e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 467 - CZ_Lyso_8 NZ_Lyso_60 1 2.046358e-03 4.379908e-06 ; 0.358989 2.390221e-01 1.403588e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 67 468 - CZ_Lyso_8 CA_Lyso_64 1 0.000000e+00 1.592555e-05 ; 0.398267 -1.592555e-05 3.136925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 67 494 - CZ_Lyso_8 CB_Lyso_64 1 0.000000e+00 6.438196e-06 ; 0.369315 -6.438196e-06 1.206260e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 495 - CZ_Lyso_8 CG_Lyso_64 1 2.399802e-03 1.184322e-05 ; 0.412619 1.215685e-01 1.430016e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 496 - CZ_Lyso_8 CD_Lyso_64 1 1.627059e-03 5.577473e-06 ; 0.388304 1.186613e-01 1.351419e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 497 - CZ_Lyso_8 OE1_Lyso_64 1 3.446840e-04 3.179799e-07 ; 0.312006 9.340770e-02 8.270325e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 67 498 - CZ_Lyso_8 OE2_Lyso_64 1 3.446840e-04 3.179799e-07 ; 0.312006 9.340770e-02 8.270325e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 67 499 - CZ_Lyso_8 CB_Lyso_67 1 0.000000e+00 1.056979e-05 ; 0.384892 -1.056979e-05 1.616250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 67 521 - CZ_Lyso_8 CG_Lyso_67 1 0.000000e+00 3.741772e-06 ; 0.352985 -3.741772e-06 7.336750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 522 - CZ_Lyso_8 CD1_Lyso_67 1 0.000000e+00 2.760169e-06 ; 0.344148 -2.760169e-06 8.915225e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 523 - CZ_Lyso_8 CD2_Lyso_67 1 0.000000e+00 2.760169e-06 ; 0.344148 -2.760169e-06 8.915225e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 524 - CZ_Lyso_8 CE1_Lyso_67 1 0.000000e+00 2.641840e-06 ; 0.342893 -2.641840e-06 1.204707e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 525 - CZ_Lyso_8 CE2_Lyso_67 1 0.000000e+00 2.641840e-06 ; 0.342893 -2.641840e-06 1.204707e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 526 - CZ_Lyso_8 CZ_Lyso_67 1 0.000000e+00 3.273502e-06 ; 0.349074 -3.273502e-06 2.415025e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 67 527 - CZ_Lyso_8 CD_Lyso_162 1 0.000000e+00 1.470684e-05 ; 0.395634 -1.470684e-05 1.650000e-07 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 67 1279 - CZ_Lyso_8 CE_Lyso_162 1 0.000000e+00 8.318495e-06 ; 0.377286 -8.318495e-06 1.457700e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 67 1280 - CZ_Lyso_8 NZ_Lyso_162 1 4.503796e-03 2.622106e-05 ; 0.424143 1.933959e-01 1.850152e-03 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 67 1281 - CZ_Lyso_8 O1_Lyso_162 1 0.000000e+00 1.055893e-06 ; 0.317664 -1.055893e-06 2.468000e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 67 1283 - CZ_Lyso_8 O2_Lyso_162 1 0.000000e+00 1.055893e-06 ; 0.317664 -1.055893e-06 2.468000e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 67 1284 - NH1_Lyso_8 C_Lyso_8 1 1.077513e-03 1.745891e-06 ; 0.342714 1.662523e-01 8.700452e-02 3.431922e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 70 - NH1_Lyso_8 O_Lyso_8 1 1.949870e-04 5.737741e-08 ; 0.257903 1.656572e-01 6.162057e-02 2.458937e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 68 71 - NH1_Lyso_8 N_Lyso_9 1 8.037271e-04 1.339601e-06 ; 0.344332 1.205540e-01 3.945604e-02 3.784707e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 68 72 - NH1_Lyso_8 CA_Lyso_9 1 1.590968e-03 3.821300e-06 ; 0.365953 1.655968e-01 1.424462e-01 5.690917e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 73 - NH1_Lyso_8 CB_Lyso_9 1 3.340381e-03 1.825043e-05 ; 0.419675 1.528477e-01 1.044820e-01 5.348590e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 74 - NH1_Lyso_8 CG1_Lyso_9 1 6.487101e-04 6.223710e-07 ; 0.314051 1.690410e-01 1.638215e-01 6.120910e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 75 - NH1_Lyso_8 CG2_Lyso_9 1 0.000000e+00 3.034402e-06 ; 0.346875 -3.034402e-06 1.782902e-03 3.599532e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 76 - NH1_Lyso_8 CD_Lyso_9 1 1.073306e-03 1.553134e-06 ; 0.336316 1.854291e-01 1.304506e-01 3.543995e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 77 - NH1_Lyso_8 C_Lyso_9 1 0.000000e+00 1.658664e-06 ; 0.329847 -1.658664e-06 1.836562e-03 3.552755e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 78 - NH1_Lyso_8 O_Lyso_9 1 0.000000e+00 5.289566e-07 ; 0.299883 -5.289566e-07 2.811475e-04 7.727170e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 68 79 - NH1_Lyso_8 C_Lyso_11 1 0.000000e+00 2.692397e-06 ; 0.343435 -2.692397e-06 7.482500e-06 8.982325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 95 - NH1_Lyso_8 N_Lyso_12 1 1.312795e-03 2.797678e-06 ; 0.358729 1.540054e-01 2.687022e-02 7.906550e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 68 97 - NH1_Lyso_8 CA_Lyso_12 1 4.505956e-04 3.140722e-07 ; 0.297765 1.616160e-01 5.833600e-02 2.518175e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 98 - NH1_Lyso_8 C_Lyso_12 1 6.008645e-04 4.730250e-07 ; 0.303868 1.908135e-01 5.496882e-02 6.487825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 99 - NH1_Lyso_8 O_Lyso_12 1 4.357069e-04 3.290861e-07 ; 0.301777 1.442180e-01 2.221347e-02 1.038590e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 68 100 - NH1_Lyso_8 N_Lyso_13 1 8.370260e-04 8.871943e-07 ; 0.319311 1.974236e-01 6.250857e-02 1.250675e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 68 101 - NH1_Lyso_8 CA_Lyso_13 1 4.156562e-03 1.970798e-05 ; 0.409875 2.191626e-01 9.539492e-02 9.230450e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 102 - NH1_Lyso_8 CB_Lyso_13 1 1.568437e-03 2.396759e-06 ; 0.339385 2.565959e-01 1.975380e-01 4.840200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 103 - NH1_Lyso_8 CG_Lyso_13 1 4.984348e-03 2.552439e-05 ; 0.415169 2.433332e-01 1.952888e-01 1.720772e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 104 - NH1_Lyso_8 CD1_Lyso_13 1 7.047635e-04 1.065799e-06 ; 0.338796 1.165068e-01 1.878879e-02 1.949827e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 105 - NH1_Lyso_8 CD2_Lyso_13 1 1.545868e-03 2.163983e-06 ; 0.334462 2.760776e-01 2.885186e-01 1.055577e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 106 - NH1_Lyso_8 C_Lyso_13 1 0.000000e+00 2.250545e-06 ; 0.338343 -2.250545e-06 5.191250e-05 2.505875e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 107 - NH1_Lyso_8 O_Lyso_13 1 0.000000e+00 5.978992e-07 ; 0.302960 -5.978992e-07 2.648325e-04 3.076200e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 68 108 - NH1_Lyso_8 CG_Lyso_15 1 0.000000e+00 9.778663e-06 ; 0.382405 -9.778663e-06 1.965125e-04 1.318335e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 123 - NH1_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.391834e-06 ; 0.350109 -3.391834e-06 2.814575e-04 1.138625e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 124 - NH1_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.068819e-05 ; 0.385249 -1.068819e-05 8.884500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 239 - NH1_Lyso_8 CG2_Lyso_29 1 0.000000e+00 5.838818e-06 ; 0.366320 -5.838818e-06 7.725000e-07 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 241 - NH1_Lyso_8 CD_Lyso_29 1 5.926946e-04 8.280536e-07 ; 0.334353 1.060580e-01 1.057681e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 68 242 - NH1_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.899271e-06 ; 0.375663 -7.899271e-06 1.013387e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 68 463 - NH1_Lyso_8 CB_Lyso_60 1 2.193947e-03 9.327470e-06 ; 0.402491 1.290115e-01 1.652712e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 464 - NH1_Lyso_8 CG_Lyso_60 1 2.628888e-03 7.167844e-06 ; 0.373769 2.410436e-01 1.459860e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 465 - NH1_Lyso_8 CD_Lyso_60 1 1.576127e-03 2.181702e-06 ; 0.333837 2.846603e-01 3.409219e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 466 - NH1_Lyso_8 CE_Lyso_60 1 1.423590e-03 1.834103e-06 ; 0.329868 2.762396e-01 2.894290e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 467 - NH1_Lyso_8 NZ_Lyso_60 1 1.116375e-03 1.278585e-06 ; 0.323459 2.436861e-01 1.536834e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 68 468 - NH1_Lyso_8 C_Lyso_60 1 0.000000e+00 2.571045e-06 ; 0.342118 -2.571045e-06 1.273750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 469 - NH1_Lyso_8 O_Lyso_60 1 0.000000e+00 7.560885e-07 ; 0.308945 -7.560885e-07 2.996250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 68 470 - NH1_Lyso_8 CG_Lyso_64 1 6.799187e-04 9.558527e-07 ; 0.334700 1.209102e-01 1.411829e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 496 - NH1_Lyso_8 CD_Lyso_64 1 4.385863e-04 4.001154e-07 ; 0.311426 1.201890e-01 1.392168e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 497 - NH1_Lyso_8 OE1_Lyso_64 1 8.759494e-05 1.891558e-08 ; 0.244938 1.014094e-01 9.662673e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 68 498 - NH1_Lyso_8 OE2_Lyso_64 1 8.759494e-05 1.891558e-08 ; 0.244938 1.014094e-01 9.662673e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 68 499 - NH1_Lyso_8 CB_Lyso_67 1 0.000000e+00 5.426791e-06 ; 0.364093 -5.426791e-06 5.771000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 68 521 - NH1_Lyso_8 CG_Lyso_67 1 0.000000e+00 2.163640e-06 ; 0.337235 -2.163640e-06 7.598500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 522 - NH1_Lyso_8 CD1_Lyso_67 1 0.000000e+00 1.596293e-06 ; 0.328796 -1.596293e-06 9.138575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 523 - NH1_Lyso_8 CD2_Lyso_67 1 0.000000e+00 1.596293e-06 ; 0.328796 -1.596293e-06 9.138575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 524 - NH1_Lyso_8 CE1_Lyso_67 1 0.000000e+00 1.613337e-06 ; 0.329087 -1.613337e-06 8.480650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 525 - NH1_Lyso_8 CE2_Lyso_67 1 0.000000e+00 1.613337e-06 ; 0.329087 -1.613337e-06 8.480650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 526 - NH1_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.908809e-06 ; 0.333731 -1.908809e-06 2.322150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 68 527 - NH1_Lyso_8 ND2_Lyso_68 1 0.000000e+00 3.044289e-06 ; 0.346969 -3.044289e-06 1.590000e-06 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 68 535 - NH1_Lyso_8 CA_Lyso_162 1 0.000000e+00 1.428680e-05 ; 0.394680 -1.428680e-05 3.095000e-06 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 68 1276 - NH1_Lyso_8 CG_Lyso_162 1 0.000000e+00 1.006766e-05 ; 0.383334 -1.006766e-05 1.000000e-08 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 68 1278 - NH1_Lyso_8 CD_Lyso_162 1 0.000000e+00 4.717956e-06 ; 0.359870 -4.717956e-06 1.782375e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 68 1279 - NH1_Lyso_8 CE_Lyso_162 1 9.789812e-03 4.720027e-05 ; 0.411019 5.076265e-01 3.742605e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 68 1280 - NH1_Lyso_8 NZ_Lyso_162 1 7.046296e-03 1.175125e-05 ; 0.344366 1.056277e+00 1.280546e-02 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 68 1281 - NH1_Lyso_8 C_Lyso_162 1 0.000000e+00 2.277620e-06 ; 0.338680 -2.277620e-06 3.877250e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 68 1282 - NH1_Lyso_8 O1_Lyso_162 1 0.000000e+00 5.363105e-07 ; 0.300228 -5.363105e-07 9.280500e-05 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 68 1283 - NH1_Lyso_8 O2_Lyso_162 1 0.000000e+00 5.363105e-07 ; 0.300228 -5.363105e-07 9.280500e-05 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 68 1284 - NH2_Lyso_8 C_Lyso_8 1 1.077513e-03 1.745891e-06 ; 0.342714 1.662523e-01 8.700452e-02 3.431922e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 70 - NH2_Lyso_8 O_Lyso_8 1 1.949870e-04 5.737741e-08 ; 0.257903 1.656572e-01 6.162057e-02 2.458937e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 69 71 - NH2_Lyso_8 N_Lyso_9 1 8.037271e-04 1.339601e-06 ; 0.344332 1.205540e-01 3.945604e-02 3.784707e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 69 72 - NH2_Lyso_8 CA_Lyso_9 1 1.590968e-03 3.821300e-06 ; 0.365953 1.655968e-01 1.424462e-01 5.690917e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 73 - NH2_Lyso_8 CB_Lyso_9 1 3.340381e-03 1.825043e-05 ; 0.419675 1.528477e-01 1.044820e-01 5.348590e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 74 - NH2_Lyso_8 CG1_Lyso_9 1 6.487101e-04 6.223710e-07 ; 0.314051 1.690410e-01 1.638215e-01 6.120910e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 75 - NH2_Lyso_8 CG2_Lyso_9 1 0.000000e+00 3.034402e-06 ; 0.346875 -3.034402e-06 1.782902e-03 3.599532e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 76 - NH2_Lyso_8 CD_Lyso_9 1 1.073306e-03 1.553134e-06 ; 0.336316 1.854291e-01 1.304506e-01 3.543995e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 77 - NH2_Lyso_8 C_Lyso_9 1 0.000000e+00 1.658664e-06 ; 0.329847 -1.658664e-06 1.836562e-03 3.552755e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 78 - NH2_Lyso_8 O_Lyso_9 1 0.000000e+00 5.289566e-07 ; 0.299883 -5.289566e-07 2.811475e-04 7.727170e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 69 79 - NH2_Lyso_8 C_Lyso_11 1 0.000000e+00 2.692397e-06 ; 0.343435 -2.692397e-06 7.482500e-06 8.982325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 95 - NH2_Lyso_8 N_Lyso_12 1 1.312795e-03 2.797678e-06 ; 0.358729 1.540054e-01 2.687022e-02 7.906550e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 69 97 - NH2_Lyso_8 CA_Lyso_12 1 4.505956e-04 3.140722e-07 ; 0.297765 1.616160e-01 5.833600e-02 2.518175e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 98 - NH2_Lyso_8 C_Lyso_12 1 6.008645e-04 4.730250e-07 ; 0.303868 1.908135e-01 5.496882e-02 6.487825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 99 - NH2_Lyso_8 O_Lyso_12 1 4.357069e-04 3.290861e-07 ; 0.301777 1.442180e-01 2.221347e-02 1.038590e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 69 100 - NH2_Lyso_8 N_Lyso_13 1 8.370260e-04 8.871943e-07 ; 0.319311 1.974236e-01 6.250857e-02 1.250675e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 69 101 - NH2_Lyso_8 CA_Lyso_13 1 4.156562e-03 1.970798e-05 ; 0.409875 2.191626e-01 9.539492e-02 9.230450e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 102 - NH2_Lyso_8 CB_Lyso_13 1 1.568437e-03 2.396759e-06 ; 0.339385 2.565959e-01 1.975380e-01 4.840200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 103 - NH2_Lyso_8 CG_Lyso_13 1 4.984348e-03 2.552439e-05 ; 0.415169 2.433332e-01 1.952888e-01 1.720772e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 104 - NH2_Lyso_8 CD1_Lyso_13 1 7.047635e-04 1.065799e-06 ; 0.338796 1.165068e-01 1.878879e-02 1.949827e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 105 - NH2_Lyso_8 CD2_Lyso_13 1 1.545868e-03 2.163983e-06 ; 0.334462 2.760776e-01 2.885186e-01 1.055577e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 106 - NH2_Lyso_8 C_Lyso_13 1 0.000000e+00 2.250545e-06 ; 0.338343 -2.250545e-06 5.191250e-05 2.505875e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 107 - NH2_Lyso_8 O_Lyso_13 1 0.000000e+00 5.978992e-07 ; 0.302960 -5.978992e-07 2.648325e-04 3.076200e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 69 108 - NH2_Lyso_8 CG_Lyso_15 1 0.000000e+00 9.778663e-06 ; 0.382405 -9.778663e-06 1.965125e-04 1.318335e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 123 - NH2_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.391834e-06 ; 0.350109 -3.391834e-06 2.814575e-04 1.138625e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 124 - NH2_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.068819e-05 ; 0.385249 -1.068819e-05 8.884500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 239 - NH2_Lyso_8 CG2_Lyso_29 1 0.000000e+00 5.838818e-06 ; 0.366320 -5.838818e-06 7.725000e-07 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 241 - NH2_Lyso_8 CD_Lyso_29 1 5.926946e-04 8.280536e-07 ; 0.334353 1.060580e-01 1.057681e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 69 242 - NH2_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.899271e-06 ; 0.375663 -7.899271e-06 1.013387e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 69 463 - NH2_Lyso_8 CB_Lyso_60 1 2.193947e-03 9.327470e-06 ; 0.402491 1.290115e-01 1.652712e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 464 - NH2_Lyso_8 CG_Lyso_60 1 2.628888e-03 7.167844e-06 ; 0.373769 2.410436e-01 1.459860e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 465 - NH2_Lyso_8 CD_Lyso_60 1 1.576127e-03 2.181702e-06 ; 0.333837 2.846603e-01 3.409219e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 466 - NH2_Lyso_8 CE_Lyso_60 1 1.423590e-03 1.834103e-06 ; 0.329868 2.762396e-01 2.894290e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 467 - NH2_Lyso_8 NZ_Lyso_60 1 1.116375e-03 1.278585e-06 ; 0.323459 2.436861e-01 1.536834e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 69 468 - NH2_Lyso_8 C_Lyso_60 1 0.000000e+00 2.571045e-06 ; 0.342118 -2.571045e-06 1.273750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 469 - NH2_Lyso_8 O_Lyso_60 1 0.000000e+00 7.560885e-07 ; 0.308945 -7.560885e-07 2.996250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 69 470 - NH2_Lyso_8 CG_Lyso_64 1 6.799187e-04 9.558527e-07 ; 0.334700 1.209102e-01 1.411829e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 496 - NH2_Lyso_8 CD_Lyso_64 1 4.385863e-04 4.001154e-07 ; 0.311426 1.201890e-01 1.392168e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 497 - NH2_Lyso_8 OE1_Lyso_64 1 8.759494e-05 1.891558e-08 ; 0.244938 1.014094e-01 9.662673e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 69 498 - NH2_Lyso_8 OE2_Lyso_64 1 8.759494e-05 1.891558e-08 ; 0.244938 1.014094e-01 9.662673e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 69 499 - NH2_Lyso_8 CB_Lyso_67 1 0.000000e+00 5.426791e-06 ; 0.364093 -5.426791e-06 5.771000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 69 521 - NH2_Lyso_8 CG_Lyso_67 1 0.000000e+00 2.163640e-06 ; 0.337235 -2.163640e-06 7.598500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 522 - NH2_Lyso_8 CD1_Lyso_67 1 0.000000e+00 1.596293e-06 ; 0.328796 -1.596293e-06 9.138575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 523 - NH2_Lyso_8 CD2_Lyso_67 1 0.000000e+00 1.596293e-06 ; 0.328796 -1.596293e-06 9.138575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 524 - NH2_Lyso_8 CE1_Lyso_67 1 0.000000e+00 1.613337e-06 ; 0.329087 -1.613337e-06 8.480650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 525 - NH2_Lyso_8 CE2_Lyso_67 1 0.000000e+00 1.613337e-06 ; 0.329087 -1.613337e-06 8.480650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 526 - NH2_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.908809e-06 ; 0.333731 -1.908809e-06 2.322150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 69 527 - NH2_Lyso_8 ND2_Lyso_68 1 0.000000e+00 3.044289e-06 ; 0.346969 -3.044289e-06 1.590000e-06 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 69 535 - NH2_Lyso_8 CA_Lyso_162 1 0.000000e+00 1.428680e-05 ; 0.394680 -1.428680e-05 3.095000e-06 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 69 1276 - NH2_Lyso_8 CG_Lyso_162 1 0.000000e+00 1.006766e-05 ; 0.383334 -1.006766e-05 1.000000e-08 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 69 1278 - NH2_Lyso_8 CD_Lyso_162 1 0.000000e+00 4.717956e-06 ; 0.359870 -4.717956e-06 1.782375e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 69 1279 - NH2_Lyso_8 CE_Lyso_162 1 9.789812e-03 4.720027e-05 ; 0.411019 5.076265e-01 3.742605e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 69 1280 - NH2_Lyso_8 NZ_Lyso_162 1 7.046296e-03 1.175125e-05 ; 0.344366 1.056277e+00 1.280546e-02 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 69 1281 - NH2_Lyso_8 C_Lyso_162 1 0.000000e+00 2.277620e-06 ; 0.338680 -2.277620e-06 3.877250e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 69 1282 - NH2_Lyso_8 O1_Lyso_162 1 0.000000e+00 5.363105e-07 ; 0.300228 -5.363105e-07 9.280500e-05 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 69 1283 - NH2_Lyso_8 O2_Lyso_162 1 0.000000e+00 5.363105e-07 ; 0.300228 -5.363105e-07 9.280500e-05 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 69 1284 - C_Lyso_8 CG1_Lyso_9 1 0.000000e+00 1.501083e-05 ; 0.396309 -1.501083e-05 1.000000e+00 9.996024e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 75 - C_Lyso_8 CG2_Lyso_9 1 0.000000e+00 8.777815e-05 ; 0.459144 -8.777815e-05 9.740769e-01 9.779508e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 76 - C_Lyso_8 CD_Lyso_9 1 0.000000e+00 7.099129e-06 ; 0.372335 -7.099129e-06 2.562195e-01 3.412347e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 77 - C_Lyso_8 O_Lyso_9 1 0.000000e+00 3.528882e-06 ; 0.351266 -3.528882e-06 9.999678e-01 9.487125e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 70 79 - C_Lyso_8 N_Lyso_10 1 0.000000e+00 1.066942e-06 ; 0.317940 -1.066942e-06 1.000000e+00 9.842997e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 70 80 - C_Lyso_8 CA_Lyso_10 1 0.000000e+00 6.483185e-06 ; 0.369529 -6.483185e-06 9.999961e-01 8.923501e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 70 81 - C_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.286631e-05 ; 0.410456 -2.286631e-05 8.969158e-02 1.411191e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 82 - C_Lyso_8 C_Lyso_10 1 3.138133e-03 1.738021e-05 ; 0.420627 1.416536e-01 5.373593e-01 3.419771e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 70 86 - C_Lyso_8 O_Lyso_10 1 0.000000e+00 1.862447e-06 ; 0.333048 -1.862447e-06 2.250000e-08 3.085042e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 70 87 - C_Lyso_8 N_Lyso_11 1 3.159557e-03 9.183331e-06 ; 0.377771 2.717641e-01 8.933173e-01 4.528475e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 70 88 - C_Lyso_8 CA_Lyso_11 1 9.807641e-03 9.296203e-05 ; 0.460034 2.586804e-01 9.709929e-01 6.348257e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 70 89 - C_Lyso_8 CB_Lyso_11 1 4.522191e-03 4.264009e-05 ; 0.459633 1.199001e-01 4.642449e-02 4.510117e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 90 - C_Lyso_8 CG_Lyso_11 1 0.000000e+00 9.352119e-06 ; 0.380986 -9.352119e-06 6.100000e-07 5.590377e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 91 - C_Lyso_8 C_Lyso_11 1 6.964314e-03 3.881634e-05 ; 0.421072 3.123791e-01 5.844418e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 70 95 - C_Lyso_8 O_Lyso_11 1 5.858039e-04 5.070895e-07 ; 0.308713 1.691843e-01 3.609585e-02 6.839750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 70 96 - C_Lyso_8 N_Lyso_12 1 1.925619e-03 2.741479e-06 ; 0.335405 3.381394e-01 9.644668e-01 9.262500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 70 97 - C_Lyso_8 CA_Lyso_12 1 2.623110e-03 5.086867e-06 ; 0.353134 3.381604e-01 9.648597e-01 5.363800e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 98 - C_Lyso_8 C_Lyso_12 1 5.272695e-03 2.161636e-05 ; 0.400060 3.215310e-01 6.982791e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 70 99 - C_Lyso_8 O_Lyso_12 1 2.494198e-03 6.201323e-06 ; 0.368066 2.507942e-01 1.764634e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 70 100 - C_Lyso_8 N_Lyso_13 1 2.436814e-03 1.146637e-05 ; 0.409355 1.294669e-01 1.667413e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 70 101 - C_Lyso_8 CA_Lyso_13 1 5.116719e-03 7.400562e-05 ; 0.493604 8.844197e-02 7.509082e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 70 102 - C_Lyso_8 CG_Lyso_13 1 0.000000e+00 1.311844e-05 ; 0.391883 -1.311844e-05 1.300312e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 70 104 - C_Lyso_8 CD1_Lyso_13 1 0.000000e+00 8.656935e-06 ; 0.378542 -8.656935e-06 5.502500e-06 2.497125e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 105 - C_Lyso_8 CD2_Lyso_13 1 0.000000e+00 6.866554e-06 ; 0.371303 -6.866554e-06 6.734250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 106 - C_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.515248e-05 ; 0.396619 -1.515248e-05 4.640600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 70 239 - C_Lyso_8 CG1_Lyso_29 1 0.000000e+00 6.354006e-06 ; 0.368910 -6.354006e-06 1.317060e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 70 240 - C_Lyso_8 CG2_Lyso_29 1 4.686343e-03 3.019623e-05 ; 0.431373 1.818257e-01 4.615458e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 241 - C_Lyso_8 CD_Lyso_29 1 6.319904e-03 4.693462e-05 ; 0.441703 2.127491e-01 8.420986e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 70 242 - O_Lyso_8 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 71 - O_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.305468e-05 ; 0.410736 -2.305468e-05 9.999945e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 74 - O_Lyso_8 CG1_Lyso_9 1 0.000000e+00 2.584632e-05 ; 0.414667 -2.584632e-05 7.489005e-01 5.064935e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 71 75 - O_Lyso_8 CG2_Lyso_9 1 0.000000e+00 4.024992e-06 ; 0.355138 -4.024992e-06 2.121225e-04 2.625396e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 71 76 - O_Lyso_8 CD_Lyso_9 1 0.000000e+00 1.551447e-05 ; 0.397400 -1.551447e-05 1.236476e-01 1.296387e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 71 77 - O_Lyso_8 C_Lyso_9 1 0.000000e+00 7.303794e-07 ; 0.308056 -7.303794e-07 9.999966e-01 9.944872e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 71 78 - O_Lyso_8 O_Lyso_9 1 0.000000e+00 2.098635e-06 ; 0.336378 -2.098635e-06 9.999991e-01 9.489818e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 71 79 - O_Lyso_8 N_Lyso_10 1 0.000000e+00 3.410633e-06 ; 0.350270 -3.410633e-06 9.551235e-01 8.023763e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 71 80 - O_Lyso_8 CA_Lyso_10 1 0.000000e+00 9.031528e-06 ; 0.379880 -9.031528e-06 8.152623e-01 6.293944e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 81 - O_Lyso_8 CB_Lyso_10 1 0.000000e+00 3.587406e-06 ; 0.351748 -3.587406e-06 8.977500e-06 1.767014e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 71 82 - O_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 84 - O_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 85 - O_Lyso_8 C_Lyso_10 1 1.429352e-03 3.750545e-06 ; 0.371386 1.361834e-01 2.650358e-01 1.876000e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 71 86 - O_Lyso_8 O_Lyso_10 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.752651e-02 6.773968e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 71 87 - O_Lyso_8 N_Lyso_11 1 1.126974e-03 1.285188e-06 ; 0.323228 2.470593e-01 5.835146e-01 4.782230e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 71 88 - O_Lyso_8 CA_Lyso_11 1 4.233629e-03 1.849912e-05 ; 0.404333 2.422225e-01 8.129112e-01 7.319287e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 89 - O_Lyso_8 CB_Lyso_11 1 1.373013e-03 6.605090e-06 ; 0.410866 7.135272e-02 2.617416e-02 6.535780e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 71 90 - O_Lyso_8 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 93 - O_Lyso_8 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 94 - O_Lyso_8 C_Lyso_11 1 2.578153e-03 5.038939e-06 ; 0.353594 3.297755e-01 8.196981e-01 7.606625e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 71 95 - O_Lyso_8 O_Lyso_11 1 5.558323e-04 3.571029e-07 ; 0.293748 2.162888e-01 3.150415e-01 4.696817e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 71 96 - O_Lyso_8 N_Lyso_12 1 4.523017e-04 1.512547e-07 ; 0.263459 3.381330e-01 9.643466e-01 2.755425e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 71 97 - O_Lyso_8 CA_Lyso_12 1 6.159336e-04 2.804010e-07 ; 0.277358 3.382426e-01 9.664038e-01 1.171727e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 71 98 - O_Lyso_8 C_Lyso_12 1 2.078447e-03 3.261140e-06 ; 0.340883 3.311681e-01 8.421981e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 71 99 - O_Lyso_8 O_Lyso_12 1 2.130856e-03 3.525742e-06 ; 0.343914 3.219570e-01 7.040867e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 71 100 - O_Lyso_8 N_Lyso_13 1 1.717399e-03 3.720768e-06 ; 0.359716 1.981755e-01 6.342911e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 71 101 - O_Lyso_8 CA_Lyso_13 1 3.002612e-03 2.309016e-05 ; 0.444278 9.761383e-02 8.975185e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 102 - O_Lyso_8 CG_Lyso_13 1 0.000000e+00 5.415295e-06 ; 0.364028 -5.415295e-06 1.804725e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 104 - O_Lyso_8 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 108 - O_Lyso_8 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 119 - O_Lyso_8 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 127 - O_Lyso_8 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 136 - O_Lyso_8 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 144 - O_Lyso_8 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 156 - O_Lyso_8 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 165 - O_Lyso_8 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 170 - O_Lyso_8 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 171 - O_Lyso_8 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 173 - O_Lyso_8 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 180 - O_Lyso_8 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 186 - O_Lyso_8 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 187 - O_Lyso_8 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 189 - O_Lyso_8 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 193 - O_Lyso_8 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 205 - O_Lyso_8 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 217 - O_Lyso_8 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 224 - O_Lyso_8 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 232 - O_Lyso_8 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 236 - O_Lyso_8 CB_Lyso_29 1 0.000000e+00 7.095974e-06 ; 0.372321 -7.095974e-06 1.243250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 71 239 - O_Lyso_8 CG1_Lyso_29 1 0.000000e+00 2.903100e-06 ; 0.345598 -2.903100e-06 7.320250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 71 240 - O_Lyso_8 CG2_Lyso_29 1 1.640754e-03 6.623244e-06 ; 0.399029 1.016146e-01 9.701305e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 71 241 - O_Lyso_8 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 244 - O_Lyso_8 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 248 - O_Lyso_8 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 258 - O_Lyso_8 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 266 - O_Lyso_8 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 274 - O_Lyso_8 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 281 - O_Lyso_8 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 290 - O_Lyso_8 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 296 - O_Lyso_8 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 303 - O_Lyso_8 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 309 - O_Lyso_8 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 317 - O_Lyso_8 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 322 - O_Lyso_8 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 325 - O_Lyso_8 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 330 - O_Lyso_8 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 335 - O_Lyso_8 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 344 - O_Lyso_8 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 350 - O_Lyso_8 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 356 - O_Lyso_8 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 357 - O_Lyso_8 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 359 - O_Lyso_8 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 367 - O_Lyso_8 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 372 - O_Lyso_8 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 373 - O_Lyso_8 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 375 - O_Lyso_8 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 384 - O_Lyso_8 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 389 - O_Lyso_8 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 397 - O_Lyso_8 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 401 - O_Lyso_8 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 412 - O_Lyso_8 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 417 - O_Lyso_8 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 420 - O_Lyso_8 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 427 - O_Lyso_8 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 432 - O_Lyso_8 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 435 - O_Lyso_8 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 439 - O_Lyso_8 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 446 - O_Lyso_8 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 454 - O_Lyso_8 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 461 - O_Lyso_8 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 470 - O_Lyso_8 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 475 - O_Lyso_8 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 476 - O_Lyso_8 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 478 - O_Lyso_8 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 484 - O_Lyso_8 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 485 - O_Lyso_8 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 487 - O_Lyso_8 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 492 - O_Lyso_8 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 498 - O_Lyso_8 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 499 - O_Lyso_8 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 501 - O_Lyso_8 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 510 - O_Lyso_8 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 518 - O_Lyso_8 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 529 - O_Lyso_8 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 534 - O_Lyso_8 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 537 - O_Lyso_8 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 543 - O_Lyso_8 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 546 - O_Lyso_8 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 551 - O_Lyso_8 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 552 - O_Lyso_8 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 554 - O_Lyso_8 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 561 - O_Lyso_8 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 566 - O_Lyso_8 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 567 - O_Lyso_8 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 569 - O_Lyso_8 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 574 - O_Lyso_8 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 579 - O_Lyso_8 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 586 - O_Lyso_8 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 597 - O_Lyso_8 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 601 - O_Lyso_8 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 609 - O_Lyso_8 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 617 - O_Lyso_8 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 628 - O_Lyso_8 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 633 - O_Lyso_8 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 636 - O_Lyso_8 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 641 - O_Lyso_8 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 650 - O_Lyso_8 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 658 - O_Lyso_8 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 667 - O_Lyso_8 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 674 - O_Lyso_8 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 681 - O_Lyso_8 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 693 - O_Lyso_8 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 698 - O_Lyso_8 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 699 - O_Lyso_8 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 701 - O_Lyso_8 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 707 - O_Lyso_8 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 715 - O_Lyso_8 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 720 - O_Lyso_8 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 721 - O_Lyso_8 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 723 - O_Lyso_8 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 728 - O_Lyso_8 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 735 - O_Lyso_8 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 746 - O_Lyso_8 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 757 - O_Lyso_8 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 762 - O_Lyso_8 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 767 - O_Lyso_8 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 772 - O_Lyso_8 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 780 - O_Lyso_8 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 785 - O_Lyso_8 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 788 - O_Lyso_8 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 796 - O_Lyso_8 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 803 - O_Lyso_8 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 814 - O_Lyso_8 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 820 - O_Lyso_8 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 823 - O_Lyso_8 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 831 - O_Lyso_8 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 835 - O_Lyso_8 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 841 - O_Lyso_8 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 842 - O_Lyso_8 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 844 - O_Lyso_8 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 851 - O_Lyso_8 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 855 - O_Lyso_8 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 862 - O_Lyso_8 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 867 - O_Lyso_8 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 871 - O_Lyso_8 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 882 - O_Lyso_8 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 889 - O_Lyso_8 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 894 - O_Lyso_8 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 897 - O_Lyso_8 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 903 - O_Lyso_8 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 911 - O_Lyso_8 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 922 - O_Lyso_8 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 930 - O_Lyso_8 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 938 - O_Lyso_8 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 944 - O_Lyso_8 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 947 - O_Lyso_8 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 953 - O_Lyso_8 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 956 - O_Lyso_8 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 965 - O_Lyso_8 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 976 - O_Lyso_8 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 990 - O_Lyso_8 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 995 - O_Lyso_8 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 996 - O_Lyso_8 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 998 - O_Lyso_8 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1004 - O_Lyso_8 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1005 - O_Lyso_8 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1007 - O_Lyso_8 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1012 - O_Lyso_8 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1017 - O_Lyso_8 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1024 - O_Lyso_8 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1029 - O_Lyso_8 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1032 - O_Lyso_8 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1040 - O_Lyso_8 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1045 - O_Lyso_8 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1054 - O_Lyso_8 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1060 - O_Lyso_8 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1071 - O_Lyso_8 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1085 - O_Lyso_8 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1097 - O_Lyso_8 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1102 - O_Lyso_8 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1105 - O_Lyso_8 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1111 - O_Lyso_8 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1114 - O_Lyso_8 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1121 - O_Lyso_8 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1128 - O_Lyso_8 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1133 - O_Lyso_8 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1136 - O_Lyso_8 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1147 - O_Lyso_8 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1152 - O_Lyso_8 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1161 - O_Lyso_8 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1172 - O_Lyso_8 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1179 - O_Lyso_8 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1187 - O_Lyso_8 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1194 - O_Lyso_8 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1201 - O_Lyso_8 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1206 - O_Lyso_8 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1217 - O_Lyso_8 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1224 - O_Lyso_8 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1228 - O_Lyso_8 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1235 - O_Lyso_8 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1249 - O_Lyso_8 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1254 - O_Lyso_8 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1255 - O_Lyso_8 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1257 - O_Lyso_8 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1262 - O_Lyso_8 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 71 1274 - O_Lyso_8 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1283 - O_Lyso_8 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 71 1284 - N_Lyso_9 CD_Lyso_9 1 0.000000e+00 6.357485e-06 ; 0.368927 -6.357485e-06 9.997061e-01 9.414491e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 72 77 - N_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.168644e-06 ; 0.356177 -4.168644e-06 1.000000e+00 9.999894e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 72 81 - N_Lyso_9 CB_Lyso_10 1 0.000000e+00 5.906449e-06 ; 0.366672 -5.906449e-06 3.330249e-01 1.272037e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 72 82 - N_Lyso_9 CG_Lyso_10 1 0.000000e+00 1.545040e-06 ; 0.327903 -1.545040e-06 4.660000e-05 2.436121e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 72 83 - N_Lyso_9 C_Lyso_10 1 0.000000e+00 1.863257e-06 ; 0.333060 -1.863257e-06 9.902624e-02 2.753063e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 72 86 - N_Lyso_9 N_Lyso_11 1 3.217726e-03 1.190926e-05 ; 0.393299 2.173468e-01 1.259176e-01 1.839027e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 72 88 - N_Lyso_9 CA_Lyso_11 1 5.731087e-03 6.665462e-05 ; 0.475991 1.231923e-01 1.475892e-02 2.972525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 72 89 - N_Lyso_9 C_Lyso_11 1 0.000000e+00 2.421762e-06 ; 0.340417 -2.421762e-06 2.450750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 72 95 - N_Lyso_9 N_Lyso_12 1 2.744840e-03 1.002134e-05 ; 0.392405 1.879525e-01 5.199428e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 72 97 - N_Lyso_9 CA_Lyso_12 1 7.421838e-03 5.297839e-05 ; 0.438798 2.599346e-01 2.107882e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 72 98 - CA_Lyso_9 CB_Lyso_10 1 0.000000e+00 4.083859e-05 ; 0.430780 -4.083859e-05 1.000000e+00 9.999813e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 73 82 - CA_Lyso_9 CG_Lyso_10 1 0.000000e+00 2.081840e-05 ; 0.407259 -2.081840e-05 9.917150e-01 7.491449e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 73 83 - CA_Lyso_9 OD1_Lyso_10 1 0.000000e+00 8.400693e-06 ; 0.377595 -8.400693e-06 2.939877e-01 2.744995e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 73 84 - CA_Lyso_9 OD2_Lyso_10 1 0.000000e+00 8.400693e-06 ; 0.377595 -8.400693e-06 2.939877e-01 2.744995e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 73 85 - CA_Lyso_9 C_Lyso_10 1 0.000000e+00 1.447288e-05 ; 0.395105 -1.447288e-05 9.999953e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 73 86 - CA_Lyso_9 O_Lyso_10 1 0.000000e+00 5.343765e-05 ; 0.440542 -5.343765e-05 7.305550e-02 7.947307e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 73 87 - CA_Lyso_9 N_Lyso_11 1 0.000000e+00 7.822856e-06 ; 0.375359 -7.822856e-06 9.991015e-01 4.171566e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 73 88 - CA_Lyso_9 CA_Lyso_11 1 0.000000e+00 5.891816e-05 ; 0.444141 -5.891816e-05 9.971269e-01 4.202944e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 73 89 - CA_Lyso_9 CB_Lyso_11 1 0.000000e+00 3.093284e-05 ; 0.420922 -3.093284e-05 2.961825e-04 1.133489e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 73 90 - CA_Lyso_9 C_Lyso_11 1 4.397852e-03 6.370963e-05 ; 0.493735 7.589554e-02 7.916940e-02 1.809747e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 73 95 - CA_Lyso_9 O_Lyso_11 1 0.000000e+00 9.713679e-06 ; 0.382192 -9.713679e-06 1.596928e-02 2.258064e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 73 96 - CA_Lyso_9 N_Lyso_12 1 8.288284e-03 6.973567e-05 ; 0.450988 2.462716e-01 6.961917e-01 5.793752e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 73 97 - CA_Lyso_9 CA_Lyso_12 1 1.462748e-02 2.388964e-04 ; 0.503702 2.239077e-01 8.320826e-01 1.069697e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 73 98 - CA_Lyso_9 C_Lyso_12 1 0.000000e+00 1.594114e-05 ; 0.398300 -1.594114e-05 3.112250e-04 4.997175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 73 99 - CA_Lyso_9 CD_Lyso_148 1 7.486233e-02 1.746476e-03 ; 0.534544 8.022397e-01 7.245012e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 73 1166 - CA_Lyso_9 NE_Lyso_148 1 3.972752e-02 4.529575e-04 ; 0.474418 8.710950e-01 8.454415e-03 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 73 1167 - CA_Lyso_9 CZ_Lyso_148 1 1.183904e-01 1.584983e-03 ; 0.487287 2.210795e+00 1.704316e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1168 - CA_Lyso_9 NH1_Lyso_148 1 7.854042e-02 6.864214e-04 ; 0.453854 2.246651e+00 1.846987e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 73 1169 - CA_Lyso_9 NH2_Lyso_148 1 7.854042e-02 6.864214e-04 ; 0.453854 2.246651e+00 1.846987e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 73 1170 - CA_Lyso_9 CA_Lyso_161 1 0.000000e+00 8.087518e-05 ; 0.456021 -8.087518e-05 2.490450e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 73 1264 - CA_Lyso_9 CB_Lyso_161 1 0.000000e+00 4.170847e-05 ; 0.431538 -4.170847e-05 1.480350e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 73 1265 - CA_Lyso_9 CG_Lyso_161 1 0.000000e+00 2.898975e-05 ; 0.418653 -2.898975e-05 3.250000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1266 - CA_Lyso_9 CD1_Lyso_161 1 1.123603e-01 1.226956e-03 ; 0.471016 2.572391e+00 3.833865e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1267 - CA_Lyso_9 CD2_Lyso_161 1 1.123603e-01 1.226956e-03 ; 0.471016 2.572391e+00 3.833865e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1268 - CA_Lyso_9 CE1_Lyso_161 1 1.108270e-01 1.176616e-03 ; 0.468811 2.609737e+00 4.168704e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1269 - CA_Lyso_9 CE2_Lyso_161 1 1.108270e-01 1.176616e-03 ; 0.468811 2.609737e+00 4.168704e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1270 - CA_Lyso_9 CZ_Lyso_161 1 0.000000e+00 1.924975e-05 ; 0.404609 -1.924975e-05 4.917750e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1271 - CA_Lyso_9 OH_Lyso_161 1 0.000000e+00 8.744113e-06 ; 0.378858 -8.744113e-06 3.522000e-05 0.000000e+00 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 73 1272 - CA_Lyso_9 CA_Lyso_162 1 0.000000e+00 9.267330e-05 ; 0.461225 -9.267330e-05 7.422750e-05 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 73 1276 - CA_Lyso_9 CG_Lyso_162 1 0.000000e+00 4.564202e-05 ; 0.434791 -4.564202e-05 6.444500e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 73 1278 - CA_Lyso_9 CD_Lyso_162 1 0.000000e+00 4.170320e-05 ; 0.431533 -4.170320e-05 1.482000e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 73 1279 - CA_Lyso_9 CE_Lyso_162 1 0.000000e+00 3.669297e-05 ; 0.426955 -3.669297e-05 4.274475e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 73 1280 - CA_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.699903e-05 ; 0.400438 -1.699903e-05 1.562150e-04 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 73 1281 - CA_Lyso_9 C_Lyso_162 1 0.000000e+00 1.940025e-05 ; 0.404872 -1.940025e-05 4.550750e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 73 1282 - CA_Lyso_9 O1_Lyso_162 1 0.000000e+00 5.705351e-06 ; 0.365615 -5.705351e-06 1.104500e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 73 1283 - CA_Lyso_9 O2_Lyso_162 1 0.000000e+00 5.705351e-06 ; 0.365615 -5.705351e-06 1.104500e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 73 1284 - CB_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.422620e-05 ; 0.433651 -4.422620e-05 9.999969e-01 9.999897e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 74 81 - CB_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.566291e-05 ; 0.397716 -1.566291e-05 9.999914e-01 8.883567e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 74 82 - CB_Lyso_9 CG_Lyso_10 1 4.484859e-03 4.100815e-05 ; 0.457285 1.226217e-01 9.602510e-01 8.847933e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 74 83 - CB_Lyso_9 OD1_Lyso_10 1 2.095110e-03 8.891665e-06 ; 0.402374 1.234157e-01 3.801714e-01 3.449300e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 74 84 - CB_Lyso_9 OD2_Lyso_10 1 2.095110e-03 8.891665e-06 ; 0.402374 1.234157e-01 3.801714e-01 3.449300e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 74 85 - CB_Lyso_9 C_Lyso_10 1 0.000000e+00 7.215897e-05 ; 0.451708 -7.215897e-05 4.771109e-01 8.782112e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 74 86 - CB_Lyso_9 N_Lyso_11 1 0.000000e+00 1.101129e-05 ; 0.386207 -1.101129e-05 4.092750e-05 1.474872e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 74 88 - CB_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.596093e-05 ; 0.414820 -2.596093e-05 3.477475e-04 2.593967e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 74 98 - CB_Lyso_9 CG_Lyso_148 1 0.000000e+00 4.502999e-05 ; 0.434302 -4.502999e-05 7.334750e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1165 - CB_Lyso_9 CD_Lyso_148 1 1.836458e-01 3.036711e-03 ; 0.504743 2.776506e+00 6.058757e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1166 - CB_Lyso_9 NE_Lyso_148 1 9.131767e-02 7.712716e-04 ; 0.451276 2.702977e+00 5.137935e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 74 1167 - CB_Lyso_9 CZ_Lyso_148 1 1.089553e-01 1.070523e-03 ; 0.462798 2.772301e+00 6.001910e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1168 - CB_Lyso_9 NH1_Lyso_148 1 7.341594e-02 5.481050e-04 ; 0.442092 2.458425e+00 2.969398e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 74 1169 - CB_Lyso_9 NH2_Lyso_148 1 7.341594e-02 5.481050e-04 ; 0.442092 2.458425e+00 2.969398e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 74 1170 - CB_Lyso_9 O_Lyso_160 1 0.000000e+00 7.087327e-06 ; 0.372283 -7.087327e-06 1.036500e-05 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 74 1262 - CB_Lyso_9 CA_Lyso_161 1 2.524473e-01 5.599122e-03 ; 0.530060 2.845520e+00 7.072651e-01 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 74 1264 - CB_Lyso_9 CB_Lyso_161 1 1.711350e-01 2.526305e-03 ; 0.495288 2.898224e+00 7.959778e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1265 - CB_Lyso_9 CG_Lyso_161 1 1.159673e-01 1.157341e-03 ; 0.464003 2.905023e+00 8.082042e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1266 - CB_Lyso_9 CD1_Lyso_161 1 2.090707e-02 4.090624e-05 ; 0.353657 2.671387e+00 4.786619e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1267 - CB_Lyso_9 CD2_Lyso_161 1 2.090707e-02 4.090624e-05 ; 0.353657 2.671387e+00 4.786619e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1268 - CB_Lyso_9 CE1_Lyso_161 1 2.897399e-02 7.816159e-05 ; 0.373105 2.685116e+00 4.936253e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1269 - CB_Lyso_9 CE2_Lyso_161 1 2.897399e-02 7.816159e-05 ; 0.373105 2.685116e+00 4.936253e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1270 - CB_Lyso_9 CZ_Lyso_161 1 1.368552e-01 1.762977e-03 ; 0.484170 2.655928e+00 4.623568e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1271 - CB_Lyso_9 OH_Lyso_161 1 5.756810e-03 3.798788e-05 ; 0.433089 2.181016e-01 1.955525e-03 0.000000e+00 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 74 1272 - CB_Lyso_9 C_Lyso_161 1 6.282018e-02 8.467675e-04 ; 0.487840 1.165130e+00 1.634501e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1273 - CB_Lyso_9 O_Lyso_161 1 3.293136e-02 2.175104e-04 ; 0.433157 1.246463e+00 1.961459e-02 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 74 1274 - CB_Lyso_9 N_Lyso_162 1 1.760274e-02 1.770359e-04 ; 0.464601 4.375619e-01 3.198542e-03 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 74 1275 - CB_Lyso_9 CA_Lyso_162 1 1.285893e-01 3.365915e-03 ; 0.544899 1.228136e+00 1.882497e-02 7.795750e-05 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 74 1276 - CB_Lyso_9 CB_Lyso_162 1 0.000000e+00 3.846709e-05 ; 0.428638 -3.846709e-05 2.937550e-04 2.501025e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1277 - CB_Lyso_9 CG_Lyso_162 1 1.072514e-02 1.267070e-04 ; 0.477236 2.269579e-01 1.994742e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1278 - CB_Lyso_9 CD_Lyso_162 1 1.126761e-02 1.322563e-04 ; 0.476721 2.399867e-01 2.053870e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1279 - CB_Lyso_9 CE_Lyso_162 1 3.401355e-02 4.728112e-04 ; 0.490350 6.117248e-01 4.726445e-03 8.707500e-06 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 74 1280 - CB_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.432491e-05 ; 0.394767 -1.432491e-05 6.201400e-04 2.504425e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 74 1281 - CB_Lyso_9 C_Lyso_162 1 3.502536e-02 3.757069e-04 ; 0.469618 8.163118e-01 7.477237e-03 2.501950e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 74 1282 - CB_Lyso_9 O1_Lyso_162 1 6.062152e-03 3.372719e-05 ; 0.420945 2.724040e-01 2.208705e-03 2.363350e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 74 1283 - CB_Lyso_9 O2_Lyso_162 1 6.062152e-03 3.372719e-05 ; 0.420945 2.724040e-01 2.208705e-03 3.801400e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 74 1284 - CG1_Lyso_9 O_Lyso_9 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.709046e-01 9.803043e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 75 79 - CG1_Lyso_9 N_Lyso_10 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.994839e-01 9.887212e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 75 80 - CG1_Lyso_9 CA_Lyso_10 1 0.000000e+00 3.578053e-04 ; 0.516183 -3.578053e-04 5.640660e-01 6.823649e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 75 81 - CG1_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.973393e-05 ; 0.405447 -1.973393e-05 6.651750e-05 1.320370e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 75 82 - CG1_Lyso_9 CG_Lyso_10 1 0.000000e+00 8.883278e-06 ; 0.379357 -8.883278e-06 5.282500e-05 3.873356e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 75 83 - CG1_Lyso_9 OD1_Lyso_10 1 0.000000e+00 3.720461e-06 ; 0.352817 -3.720461e-06 8.479250e-05 2.105644e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 75 84 - CG1_Lyso_9 OD2_Lyso_10 1 0.000000e+00 3.720461e-06 ; 0.352817 -3.720461e-06 8.479250e-05 2.105644e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 75 85 - CG1_Lyso_9 CD_Lyso_148 1 2.021526e-02 2.581595e-04 ; 0.483468 3.957404e-01 2.912262e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1166 - CG1_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.848981e-06 ; 0.353817 -3.848981e-06 8.739925e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 75 1167 - CG1_Lyso_9 CA_Lyso_161 1 1.719642e-01 2.705291e-03 ; 0.500567 2.732765e+00 5.492796e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 75 1264 - CG1_Lyso_9 CB_Lyso_161 1 1.240755e-01 1.392239e-03 ; 0.473156 2.764383e+00 5.896302e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1265 - CG1_Lyso_9 CG_Lyso_161 1 7.559036e-02 6.650236e-04 ; 0.454355 2.148008e+00 1.480520e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1266 - CG1_Lyso_9 CD1_Lyso_161 1 3.748304e-02 1.321081e-04 ; 0.390106 2.658766e+00 4.653073e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1267 - CG1_Lyso_9 CD2_Lyso_161 1 3.748304e-02 1.321081e-04 ; 0.390106 2.658766e+00 4.653073e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1268 - CG1_Lyso_9 CE1_Lyso_161 1 6.968044e-02 4.882342e-04 ; 0.437441 2.486186e+00 3.160083e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1269 - CG1_Lyso_9 CE2_Lyso_161 1 6.968044e-02 4.882342e-04 ; 0.437441 2.486186e+00 3.160083e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1270 - CG1_Lyso_9 CZ_Lyso_161 1 0.000000e+00 7.148900e-06 ; 0.372552 -7.148900e-06 5.047350e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1271 - CG1_Lyso_9 OH_Lyso_161 1 0.000000e+00 3.922563e-06 ; 0.354376 -3.922563e-06 7.647750e-05 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 75 1272 - CG1_Lyso_9 C_Lyso_161 1 5.220035e-02 4.017892e-04 ; 0.444346 1.695464e+00 5.367498e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1273 - CG1_Lyso_9 O_Lyso_161 1 2.060898e-02 5.563002e-05 ; 0.373143 1.908727e+00 8.658184e-02 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 75 1274 - CG1_Lyso_9 N_Lyso_162 1 3.056413e-02 1.896116e-04 ; 0.428656 1.231683e+00 1.897530e-02 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 75 1275 - CG1_Lyso_9 CA_Lyso_162 1 1.025671e-01 1.459290e-03 ; 0.492254 1.802248e+00 6.819431e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 75 1276 - CG1_Lyso_9 CB_Lyso_162 1 1.482177e-02 1.512357e-04 ; 0.465721 3.631500e-01 2.707055e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1277 - CG1_Lyso_9 CG_Lyso_162 1 1.186573e-02 4.308713e-05 ; 0.392051 8.169231e-01 7.487492e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1278 - CG1_Lyso_9 CD_Lyso_162 1 2.179898e-02 1.009910e-04 ; 0.408295 1.176332e+00 1.676073e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1279 - CG1_Lyso_9 CE_Lyso_162 1 5.364315e-02 3.873812e-04 ; 0.439647 1.857077e+00 7.711437e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 75 1280 - CG1_Lyso_9 NZ_Lyso_162 1 4.044608e-02 2.549738e-04 ; 0.429803 1.603974e+00 4.372087e-02 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 75 1281 - CG1_Lyso_9 C_Lyso_162 1 3.066715e-02 1.469465e-04 ; 0.410596 1.600028e+00 4.333575e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 75 1282 - CG1_Lyso_9 O1_Lyso_162 1 1.113030e-02 2.490132e-05 ; 0.361648 1.243746e+00 1.949548e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 75 1283 - CG1_Lyso_9 O2_Lyso_162 1 1.113030e-02 2.490132e-05 ; 0.361648 1.243746e+00 1.949548e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 75 1284 - CG2_Lyso_9 O_Lyso_9 1 0.000000e+00 2.670807e-06 ; 0.343205 -2.670807e-06 1.000000e+00 9.275125e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 76 79 - CG2_Lyso_9 N_Lyso_10 1 0.000000e+00 4.544773e-06 ; 0.358751 -4.544773e-06 1.000000e+00 9.887767e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 76 80 - CG2_Lyso_9 CA_Lyso_10 1 0.000000e+00 2.188886e-05 ; 0.408964 -2.188886e-05 1.000000e+00 8.365684e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 76 81 - CG2_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.905293e-05 ; 0.404263 -1.905293e-05 6.773452e-01 2.463749e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 76 82 - CG2_Lyso_9 CG_Lyso_10 1 3.456181e-03 2.130070e-05 ; 0.428186 1.401972e-01 5.811181e-01 3.804488e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 76 83 - CG2_Lyso_9 OD1_Lyso_10 1 1.065373e-03 1.946364e-06 ; 0.349639 1.457871e-01 3.511635e-01 2.062215e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 76 84 - CG2_Lyso_9 OD2_Lyso_10 1 1.065373e-03 1.946364e-06 ; 0.349639 1.457871e-01 3.511635e-01 2.062215e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 76 85 - CG2_Lyso_9 C_Lyso_10 1 0.000000e+00 6.286328e-06 ; 0.368581 -6.286328e-06 4.631875e-04 4.925492e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 76 86 - CG2_Lyso_9 ND2_Lyso_144 1 0.000000e+00 7.268442e-06 ; 0.373067 -7.268442e-06 3.202250e-05 0.000000e+00 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 76 1134 - CG2_Lyso_9 CB_Lyso_148 1 0.000000e+00 1.485063e-05 ; 0.395955 -1.485063e-05 1.715125e-04 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1164 - CG2_Lyso_9 CG_Lyso_148 1 8.741577e-02 1.161689e-03 ; 0.486687 1.644485e+00 4.787774e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1165 - CG2_Lyso_9 CD_Lyso_148 1 4.342665e-02 1.595761e-04 ; 0.392828 2.954506e+00 9.030299e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1166 - CG2_Lyso_9 NE_Lyso_148 1 1.884818e-02 3.009510e-05 ; 0.341878 2.951094e+00 8.961487e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 76 1167 - CG2_Lyso_9 CZ_Lyso_148 1 1.981913e-02 3.309845e-05 ; 0.344445 2.966890e+00 9.284552e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1168 - CG2_Lyso_9 NH1_Lyso_148 1 1.795368e-02 2.821710e-05 ; 0.340978 2.855843e+00 7.238258e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 76 1169 - CG2_Lyso_9 NH2_Lyso_148 1 1.795368e-02 2.821710e-05 ; 0.340978 2.855843e+00 7.238258e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 76 1170 - CG2_Lyso_9 C_Lyso_160 1 0.000000e+00 7.391307e-06 ; 0.373588 -7.391307e-06 2.701500e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1261 - CG2_Lyso_9 O_Lyso_160 1 0.000000e+00 1.637785e-06 ; 0.329499 -1.637785e-06 6.592350e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 76 1262 - CG2_Lyso_9 CA_Lyso_161 1 1.361642e-01 1.636685e-03 ; 0.478612 2.832046e+00 6.862200e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 76 1264 - CG2_Lyso_9 CB_Lyso_161 1 1.109337e-01 1.122242e-03 ; 0.465054 2.741451e+00 5.600809e-01 1.613500e-05 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1265 - CG2_Lyso_9 CG_Lyso_161 1 7.196725e-02 4.653289e-04 ; 0.431623 2.782594e+00 6.142020e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1266 - CG2_Lyso_9 CD1_Lyso_161 1 1.427332e-02 1.907707e-05 ; 0.331893 2.669799e+00 4.769617e-01 1.922750e-05 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1267 - CG2_Lyso_9 CD2_Lyso_161 1 1.427332e-02 1.907707e-05 ; 0.331893 2.669799e+00 4.769617e-01 1.922750e-05 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1268 - CG2_Lyso_9 CE1_Lyso_161 1 1.800846e-02 3.023315e-05 ; 0.344748 2.681697e+00 4.898557e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1269 - CG2_Lyso_9 CE2_Lyso_161 1 1.800846e-02 3.023315e-05 ; 0.344748 2.681697e+00 4.898557e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1270 - CG2_Lyso_9 CZ_Lyso_161 1 7.183895e-02 5.218733e-04 ; 0.440083 2.472264e+00 3.062973e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1271 - CG2_Lyso_9 OH_Lyso_161 1 5.148610e-04 8.292439e-07 ; 0.342372 7.991672e-02 1.434540e-03 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 76 1272 - CG2_Lyso_9 C_Lyso_161 1 3.763348e-02 2.738599e-04 ; 0.440209 1.292886e+00 2.176617e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1273 - CG2_Lyso_9 O_Lyso_161 1 1.409000e-02 3.747982e-05 ; 0.372233 1.324232e+00 2.335091e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 76 1274 - CG2_Lyso_9 N_Lyso_162 1 1.334510e-02 5.376426e-05 ; 0.398898 8.281134e-01 7.677722e-03 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 76 1275 - CG2_Lyso_9 CA_Lyso_162 1 5.324128e-02 6.065164e-04 ; 0.474350 1.168408e+00 1.646559e-02 8.779750e-05 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 76 1276 - CG2_Lyso_9 CB_Lyso_162 1 0.000000e+00 1.576279e-05 ; 0.397926 -1.576279e-05 1.006925e-04 2.496800e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1277 - CG2_Lyso_9 CD_Lyso_162 1 0.000000e+00 1.214280e-05 ; 0.389368 -1.214280e-05 8.335350e-04 2.500975e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1279 - CG2_Lyso_9 CE_Lyso_162 1 0.000000e+00 1.241114e-05 ; 0.390078 -1.241114e-05 7.126575e-04 7.500550e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 76 1280 - CG2_Lyso_9 NZ_Lyso_162 1 0.000000e+00 5.981792e-06 ; 0.367059 -5.981792e-06 2.000200e-04 8.545575e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 76 1281 - CG2_Lyso_9 C_Lyso_162 1 1.294564e-02 4.685685e-05 ; 0.391840 8.941579e-01 8.903072e-03 8.780075e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 76 1282 - CG2_Lyso_9 O1_Lyso_162 1 3.440171e-03 5.283045e-06 ; 0.339665 5.600357e-01 4.209252e-03 2.928125e-04 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 76 1283 - CG2_Lyso_9 O2_Lyso_162 1 3.440171e-03 5.283045e-06 ; 0.339665 5.600357e-01 4.209252e-03 5.014500e-04 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 76 1284 - CD_Lyso_9 C_Lyso_9 1 0.000000e+00 3.302879e-05 ; 0.423228 -3.302879e-05 7.349894e-01 9.508479e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 77 78 - CD_Lyso_9 O_Lyso_9 1 0.000000e+00 1.823665e-05 ; 0.402790 -1.823665e-05 8.089119e-02 2.359043e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 77 79 - CD_Lyso_9 N_Lyso_10 1 0.000000e+00 5.451264e-06 ; 0.364229 -5.451264e-06 6.538075e-04 2.420036e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 77 80 - CD_Lyso_9 CA_Lyso_10 1 0.000000e+00 2.646264e-05 ; 0.415483 -2.646264e-05 3.719350e-04 1.631174e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 77 81 - CD_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.598917e-06 ; 0.342425 -2.598917e-06 3.500000e-08 6.054802e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 77 84 - CD_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.598917e-06 ; 0.342425 -2.598917e-06 3.500000e-08 6.054802e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 77 85 - CD_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.025476e-05 ; 0.406328 -2.025476e-05 1.329250e-05 1.357388e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 77 98 - CD_Lyso_9 CG_Lyso_148 1 0.000000e+00 1.674609e-05 ; 0.399938 -1.674609e-05 5.671000e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1165 - CD_Lyso_9 CD_Lyso_148 1 4.707998e-03 2.064900e-05 ; 0.404586 2.683575e-01 2.188757e-03 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1166 - CD_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.318070e-06 ; 0.349468 -3.318070e-06 2.926800e-04 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 77 1167 - CD_Lyso_9 CZ_Lyso_148 1 0.000000e+00 5.078598e-06 ; 0.362086 -5.078598e-06 7.261675e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1168 - CD_Lyso_9 NH1_Lyso_148 1 0.000000e+00 2.918921e-06 ; 0.345755 -2.918921e-06 7.788800e-04 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 77 1169 - CD_Lyso_9 NH2_Lyso_148 1 0.000000e+00 2.918921e-06 ; 0.345755 -2.918921e-06 7.788800e-04 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 77 1170 - CD_Lyso_9 C_Lyso_160 1 0.000000e+00 7.022340e-06 ; 0.371998 -7.022340e-06 4.567250e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1261 - CD_Lyso_9 O_Lyso_160 1 0.000000e+00 1.918347e-06 ; 0.333870 -1.918347e-06 1.879850e-04 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 77 1262 - CD_Lyso_9 N_Lyso_161 1 0.000000e+00 2.977902e-06 ; 0.346332 -2.977902e-06 6.739975e-04 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 77 1263 - CD_Lyso_9 CA_Lyso_161 1 4.701783e-02 1.931498e-04 ; 0.400195 2.861349e+00 7.328172e-01 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 77 1264 - CD_Lyso_9 CB_Lyso_161 1 3.234497e-02 9.120951e-05 ; 0.375871 2.867566e+00 7.431031e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1265 - CD_Lyso_9 CG_Lyso_161 1 5.331134e-02 2.515473e-04 ; 0.409543 2.824617e+00 6.748845e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1266 - CD_Lyso_9 CD1_Lyso_161 1 1.817473e-02 3.187048e-05 ; 0.347259 2.591118e+00 3.998261e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1267 - CD_Lyso_9 CD2_Lyso_161 1 1.817473e-02 3.187048e-05 ; 0.347259 2.591118e+00 3.998261e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1268 - CD_Lyso_9 CE1_Lyso_161 1 3.305521e-02 1.107284e-04 ; 0.386815 2.466954e+00 3.026723e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1269 - CD_Lyso_9 CE2_Lyso_161 1 3.305521e-02 1.107284e-04 ; 0.386815 2.466954e+00 3.026723e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1270 - CD_Lyso_9 CZ_Lyso_161 1 3.039608e-02 1.843527e-04 ; 0.427043 1.252926e+00 1.990091e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1271 - CD_Lyso_9 OH_Lyso_161 1 0.000000e+00 2.204926e-06 ; 0.337766 -2.204926e-06 7.922675e-04 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 77 1272 - CD_Lyso_9 C_Lyso_161 1 2.730782e-02 6.756184e-05 ; 0.367764 2.759387e+00 5.830622e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1273 - CD_Lyso_9 O_Lyso_161 1 9.879687e-03 9.033213e-06 ; 0.311542 2.701370e+00 5.119457e-01 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 77 1274 - CD_Lyso_9 N_Lyso_162 1 1.283349e-02 1.919932e-05 ; 0.338187 2.144588e+00 1.469213e-01 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 77 1275 - CD_Lyso_9 CA_Lyso_162 1 4.509251e-02 2.111090e-04 ; 0.409010 2.407920e+00 2.651495e-01 1.079100e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 77 1276 - CD_Lyso_9 CB_Lyso_162 1 2.330434e-02 1.037059e-04 ; 0.405566 1.309212e+00 2.257765e-02 2.496275e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1277 - CD_Lyso_9 CG_Lyso_162 1 3.139766e-02 1.312134e-04 ; 0.401341 1.878263e+00 8.086552e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1278 - CD_Lyso_9 CD_Lyso_162 1 3.268033e-02 1.286263e-04 ; 0.397351 2.075788e+00 1.259198e-01 8.735250e-05 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1279 - CD_Lyso_9 CE_Lyso_162 1 1.881817e-02 4.111332e-05 ; 0.360220 2.153338e+00 1.498321e-01 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 77 1280 - CD_Lyso_9 NZ_Lyso_162 1 1.962132e-02 4.640085e-05 ; 0.365006 2.074296e+00 1.254993e-01 1.049850e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 77 1281 - CD_Lyso_9 C_Lyso_162 1 1.353208e-02 2.311688e-05 ; 0.345749 1.980340e+00 1.016614e-01 2.496650e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 77 1282 - CD_Lyso_9 O1_Lyso_162 1 7.302764e-03 7.739429e-06 ; 0.319303 1.722684e+00 5.705274e-02 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 77 1283 - CD_Lyso_9 O2_Lyso_162 1 7.302764e-03 7.739429e-06 ; 0.319303 1.722684e+00 5.705274e-02 2.548200e-04 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 77 1284 - C_Lyso_9 CG_Lyso_10 1 0.000000e+00 5.809653e-06 ; 0.366167 -5.809653e-06 9.999149e-01 9.165272e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 78 83 - C_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.844488e-06 ; 0.332779 -1.844488e-06 4.587751e-01 3.342519e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 78 84 - C_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.844488e-06 ; 0.332779 -1.844488e-06 4.587751e-01 3.342519e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 78 85 - C_Lyso_9 O_Lyso_10 1 0.000000e+00 6.097782e-06 ; 0.367647 -6.097782e-06 9.988007e-01 9.520475e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 78 87 - C_Lyso_9 N_Lyso_11 1 0.000000e+00 1.988291e-06 ; 0.334868 -1.988291e-06 9.999934e-01 9.814126e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 78 88 - C_Lyso_9 CA_Lyso_11 1 0.000000e+00 9.749399e-06 ; 0.382309 -9.749399e-06 9.999657e-01 8.861480e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 78 89 - C_Lyso_9 CB_Lyso_11 1 0.000000e+00 6.072567e-06 ; 0.367520 -6.072567e-06 8.598925e-04 2.503619e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 78 90 - C_Lyso_9 C_Lyso_11 1 2.377503e-03 1.402545e-05 ; 0.425075 1.007547e-01 2.444397e-01 3.445848e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 78 95 - C_Lyso_9 O_Lyso_11 1 0.000000e+00 3.069042e-06 ; 0.347203 -3.069042e-06 8.211235e-03 2.332754e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 78 96 - C_Lyso_9 N_Lyso_12 1 2.479206e-03 7.872901e-06 ; 0.383387 1.951779e-01 5.309054e-01 1.193262e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 78 97 - C_Lyso_9 CA_Lyso_12 1 5.938232e-03 4.947044e-05 ; 0.450244 1.782004e-01 2.488302e-01 7.780315e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 78 98 - C_Lyso_9 CD_Lyso_148 1 0.000000e+00 7.847309e-06 ; 0.375457 -7.847309e-06 2.404200e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 78 1166 - C_Lyso_9 NE_Lyso_148 1 1.738425e-02 8.448516e-05 ; 0.411564 8.942760e-01 8.905430e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 78 1167 - C_Lyso_9 CZ_Lyso_148 1 5.004029e-02 2.632487e-04 ; 0.417037 2.378008e+00 2.479513e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 78 1168 - C_Lyso_9 NH1_Lyso_148 1 2.172701e-02 4.676979e-05 ; 0.359331 2.523332e+00 3.434538e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 78 1169 - C_Lyso_9 NH2_Lyso_148 1 2.172701e-02 4.676979e-05 ; 0.359331 2.523332e+00 3.434538e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 78 1170 - C_Lyso_9 CD1_Lyso_161 1 0.000000e+00 3.323221e-06 ; 0.349513 -3.323221e-06 1.837825e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 78 1267 - C_Lyso_9 CD2_Lyso_161 1 0.000000e+00 3.323221e-06 ; 0.349513 -3.323221e-06 1.837825e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 78 1268 - C_Lyso_9 CE1_Lyso_161 1 2.931666e-02 1.976629e-04 ; 0.434645 1.087036e+00 1.371972e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 78 1269 - C_Lyso_9 CE2_Lyso_161 1 2.931666e-02 1.976629e-04 ; 0.434645 1.087036e+00 1.371972e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 78 1270 - O_Lyso_9 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 79 - O_Lyso_9 CB_Lyso_10 1 0.000000e+00 2.650841e-05 ; 0.415542 -2.650841e-05 1.000000e+00 9.998053e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 79 82 - O_Lyso_9 CG_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.910750e-02 2.049547e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 79 83 - O_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.222347e-05 ; 0.409482 -2.222347e-05 4.451067e-01 3.268106e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 79 84 - O_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.222347e-05 ; 0.409482 -2.222347e-05 4.451067e-01 3.268106e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 79 85 - O_Lyso_9 C_Lyso_10 1 0.000000e+00 7.680896e-07 ; 0.309351 -7.680896e-07 9.999989e-01 9.965902e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 79 86 - O_Lyso_9 O_Lyso_10 1 0.000000e+00 2.669016e-06 ; 0.343186 -2.669016e-06 1.000000e+00 9.622401e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 79 87 - O_Lyso_9 N_Lyso_11 1 0.000000e+00 3.039127e-06 ; 0.346920 -3.039127e-06 9.759344e-01 8.034211e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 79 88 - O_Lyso_9 CA_Lyso_11 1 0.000000e+00 8.742126e-06 ; 0.378851 -8.742126e-06 8.669397e-01 6.611978e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 79 89 - O_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 93 - O_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 94 - O_Lyso_9 C_Lyso_11 1 7.490441e-04 1.915273e-06 ; 0.369789 7.323593e-02 1.288265e-01 3.101174e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 79 95 - O_Lyso_9 O_Lyso_11 1 0.000000e+00 2.737034e-05 ; 0.416652 -2.737034e-05 8.796483e-02 8.555357e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 79 96 - O_Lyso_9 N_Lyso_12 1 5.296901e-04 5.140151e-07 ; 0.314649 1.364608e-01 2.163099e-01 1.522867e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 79 97 - O_Lyso_9 CA_Lyso_12 1 1.341526e-03 4.061884e-06 ; 0.380354 1.107671e-01 1.102352e-01 1.279056e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 79 98 - O_Lyso_9 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 100 - O_Lyso_9 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 108 - O_Lyso_9 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 119 - O_Lyso_9 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 127 - O_Lyso_9 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 136 - O_Lyso_9 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 144 - O_Lyso_9 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 156 - O_Lyso_9 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 165 - O_Lyso_9 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 170 - O_Lyso_9 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 171 - O_Lyso_9 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 173 - O_Lyso_9 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 180 - O_Lyso_9 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 186 - O_Lyso_9 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 187 - O_Lyso_9 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 189 - O_Lyso_9 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 193 - O_Lyso_9 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 205 - O_Lyso_9 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 217 - O_Lyso_9 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 224 - O_Lyso_9 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 232 - O_Lyso_9 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 236 - O_Lyso_9 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 244 - O_Lyso_9 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 248 - O_Lyso_9 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 258 - O_Lyso_9 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 266 - O_Lyso_9 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 274 - O_Lyso_9 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 281 - O_Lyso_9 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 290 - O_Lyso_9 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 296 - O_Lyso_9 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 303 - O_Lyso_9 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 309 - O_Lyso_9 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 317 - O_Lyso_9 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 322 - O_Lyso_9 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 325 - O_Lyso_9 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 330 - O_Lyso_9 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 335 - O_Lyso_9 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 344 - O_Lyso_9 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 350 - O_Lyso_9 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 356 - O_Lyso_9 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 357 - O_Lyso_9 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 359 - O_Lyso_9 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 367 - O_Lyso_9 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 372 - O_Lyso_9 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 373 - O_Lyso_9 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 375 - O_Lyso_9 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 384 - O_Lyso_9 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 389 - O_Lyso_9 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 397 - O_Lyso_9 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 401 - O_Lyso_9 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 412 - O_Lyso_9 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 417 - O_Lyso_9 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 420 - O_Lyso_9 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 427 - O_Lyso_9 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 432 - O_Lyso_9 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 435 - O_Lyso_9 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 439 - O_Lyso_9 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 446 - O_Lyso_9 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 454 - O_Lyso_9 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 461 - O_Lyso_9 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 470 - O_Lyso_9 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 475 - O_Lyso_9 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 476 - O_Lyso_9 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 478 - O_Lyso_9 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 484 - O_Lyso_9 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 485 - O_Lyso_9 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 487 - O_Lyso_9 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 492 - O_Lyso_9 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 498 - O_Lyso_9 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 499 - O_Lyso_9 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 501 - O_Lyso_9 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 510 - O_Lyso_9 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 518 - O_Lyso_9 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 529 - O_Lyso_9 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 534 - O_Lyso_9 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 537 - O_Lyso_9 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 543 - O_Lyso_9 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 546 - O_Lyso_9 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 551 - O_Lyso_9 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 552 - O_Lyso_9 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 554 - O_Lyso_9 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 561 - O_Lyso_9 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 566 - O_Lyso_9 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 567 - O_Lyso_9 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 569 - O_Lyso_9 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 574 - O_Lyso_9 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 579 - O_Lyso_9 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 586 - O_Lyso_9 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 597 - O_Lyso_9 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 601 - O_Lyso_9 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 609 - O_Lyso_9 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 617 - O_Lyso_9 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 628 - O_Lyso_9 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 633 - O_Lyso_9 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 636 - O_Lyso_9 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 641 - O_Lyso_9 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 650 - O_Lyso_9 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 658 - O_Lyso_9 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 667 - O_Lyso_9 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 674 - O_Lyso_9 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 681 - O_Lyso_9 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 693 - O_Lyso_9 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 698 - O_Lyso_9 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 699 - O_Lyso_9 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 701 - O_Lyso_9 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 707 - O_Lyso_9 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 715 - O_Lyso_9 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 720 - O_Lyso_9 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 721 - O_Lyso_9 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 723 - O_Lyso_9 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 728 - O_Lyso_9 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 735 - O_Lyso_9 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 746 - O_Lyso_9 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 757 - O_Lyso_9 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 762 - O_Lyso_9 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 767 - O_Lyso_9 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 772 - O_Lyso_9 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 780 - O_Lyso_9 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 785 - O_Lyso_9 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 788 - O_Lyso_9 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 796 - O_Lyso_9 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 803 - O_Lyso_9 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 814 - O_Lyso_9 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 820 - O_Lyso_9 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 823 - O_Lyso_9 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 831 - O_Lyso_9 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 835 - O_Lyso_9 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 841 - O_Lyso_9 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 842 - O_Lyso_9 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 844 - O_Lyso_9 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 851 - O_Lyso_9 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 855 - O_Lyso_9 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 862 - O_Lyso_9 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 867 - O_Lyso_9 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 871 - O_Lyso_9 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 882 - O_Lyso_9 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 889 - O_Lyso_9 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 894 - O_Lyso_9 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 897 - O_Lyso_9 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 903 - O_Lyso_9 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 911 - O_Lyso_9 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 922 - O_Lyso_9 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 930 - O_Lyso_9 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 938 - O_Lyso_9 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 944 - O_Lyso_9 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 947 - O_Lyso_9 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 953 - O_Lyso_9 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 956 - O_Lyso_9 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 965 - O_Lyso_9 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 976 - O_Lyso_9 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 990 - O_Lyso_9 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 995 - O_Lyso_9 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 996 - O_Lyso_9 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 998 - O_Lyso_9 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1004 - O_Lyso_9 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1005 - O_Lyso_9 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1007 - O_Lyso_9 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1012 - O_Lyso_9 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1017 - O_Lyso_9 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1024 - O_Lyso_9 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1029 - O_Lyso_9 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1032 - O_Lyso_9 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1040 - O_Lyso_9 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1045 - O_Lyso_9 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1054 - O_Lyso_9 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1060 - O_Lyso_9 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1071 - O_Lyso_9 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1085 - O_Lyso_9 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1097 - O_Lyso_9 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1102 - O_Lyso_9 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1105 - O_Lyso_9 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1111 - O_Lyso_9 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1114 - O_Lyso_9 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1121 - O_Lyso_9 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1128 - O_Lyso_9 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1133 - O_Lyso_9 ND2_Lyso_144 1 0.000000e+00 1.249231e-06 ; 0.322147 -1.249231e-06 3.847250e-05 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 79 1134 - O_Lyso_9 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1136 - O_Lyso_9 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1147 - O_Lyso_9 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1152 - O_Lyso_9 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1161 - O_Lyso_9 CD_Lyso_148 1 0.000000e+00 3.133871e-06 ; 0.347808 -3.133871e-06 2.873250e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 79 1166 - O_Lyso_9 NE_Lyso_148 1 0.000000e+00 5.132461e-07 ; 0.299130 -5.132461e-07 7.519200e-04 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 79 1167 - O_Lyso_9 CZ_Lyso_148 1 2.022017e-02 5.087876e-05 ; 0.368801 2.008968e+00 1.084005e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 79 1168 - O_Lyso_9 NH1_Lyso_148 1 7.909927e-03 6.595863e-06 ; 0.306796 2.371446e+00 2.443300e-01 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 79 1169 - O_Lyso_9 NH2_Lyso_148 1 7.909927e-03 6.595863e-06 ; 0.306796 2.371446e+00 2.443300e-01 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 79 1170 - O_Lyso_9 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1172 - O_Lyso_9 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1179 - O_Lyso_9 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1187 - O_Lyso_9 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1194 - O_Lyso_9 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1201 - O_Lyso_9 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1206 - O_Lyso_9 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1217 - O_Lyso_9 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1224 - O_Lyso_9 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1228 - O_Lyso_9 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1235 - O_Lyso_9 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1249 - O_Lyso_9 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1254 - O_Lyso_9 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1255 - O_Lyso_9 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1257 - O_Lyso_9 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1262 - O_Lyso_9 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 79 1274 - O_Lyso_9 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1283 - O_Lyso_9 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 79 1284 - N_Lyso_10 OD1_Lyso_10 1 0.000000e+00 1.348886e-06 ; 0.324214 -1.348886e-06 8.985313e-01 7.442504e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 80 84 - N_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.348886e-06 ; 0.324214 -1.348886e-06 8.985313e-01 7.442504e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 80 85 - N_Lyso_10 CA_Lyso_11 1 0.000000e+00 4.858280e-06 ; 0.360750 -4.858280e-06 1.000000e+00 9.998698e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 80 89 - N_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.771298e-05 ; 0.401813 -1.771298e-05 7.001420e-02 1.674848e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 80 90 - N_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.362622e-06 ; 0.339716 -2.362622e-06 2.677440e-03 9.445180e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 80 91 - N_Lyso_10 C_Lyso_11 1 0.000000e+00 1.971886e-06 ; 0.334637 -1.971886e-06 4.105252e-02 2.291454e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 80 95 - N_Lyso_10 O_Lyso_11 1 0.000000e+00 1.608414e-07 ; 0.271560 -1.608414e-07 1.695970e-03 8.746680e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 80 96 - N_Lyso_10 N_Lyso_12 1 2.300497e-03 8.165322e-06 ; 0.390564 1.620354e-01 1.110456e-01 4.754540e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 80 97 - N_Lyso_10 CA_Lyso_12 1 0.000000e+00 3.920897e-06 ; 0.354363 -3.920897e-06 8.659100e-04 3.767125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 80 98 - N_Lyso_10 CG_Lyso_145 1 0.000000e+00 7.080292e-06 ; 0.372252 -7.080292e-06 2.365000e-06 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 80 1140 - N_Lyso_10 CD_Lyso_148 1 0.000000e+00 6.515256e-06 ; 0.369681 -6.515256e-06 6.650000e-06 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 80 1166 - N_Lyso_10 NE_Lyso_148 1 6.110748e-03 2.283154e-05 ; 0.393919 4.088779e-01 2.999317e-03 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 80 1167 - N_Lyso_10 CZ_Lyso_148 1 3.586467e-02 1.626406e-04 ; 0.406843 1.977173e+00 1.009422e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 80 1168 - N_Lyso_10 NH1_Lyso_148 1 1.788213e-02 3.172506e-05 ; 0.347934 2.519859e+00 3.407893e-01 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 80 1169 - N_Lyso_10 NH2_Lyso_148 1 1.788213e-02 3.172506e-05 ; 0.347934 2.519859e+00 3.407893e-01 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 80 1170 - N_Lyso_10 CD1_Lyso_161 1 0.000000e+00 1.786517e-06 ; 0.331895 -1.786517e-06 3.465225e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 80 1267 - N_Lyso_10 CD2_Lyso_161 1 0.000000e+00 1.786517e-06 ; 0.331895 -1.786517e-06 3.465225e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 80 1268 - N_Lyso_10 CE1_Lyso_161 1 3.713270e-02 1.756715e-04 ; 0.409723 1.962238e+00 9.761813e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 80 1269 - N_Lyso_10 CE2_Lyso_161 1 3.713270e-02 1.756715e-04 ; 0.409723 1.962238e+00 9.761813e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 80 1270 - N_Lyso_10 OH_Lyso_161 1 0.000000e+00 1.375627e-06 ; 0.324744 -1.375627e-06 8.650000e-07 0.000000e+00 0.001403 0.001199 6.627671e-07 0.443079 True md_ensemble 80 1272 - CA_Lyso_10 CB_Lyso_11 1 0.000000e+00 3.258590e-05 ; 0.422752 -3.258590e-05 9.999969e-01 9.999927e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 81 90 - CA_Lyso_10 CG_Lyso_11 1 0.000000e+00 1.926136e-05 ; 0.404629 -1.926136e-05 9.239043e-01 8.645891e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 81 91 - CA_Lyso_10 CD_Lyso_11 1 4.900059e-03 5.156261e-05 ; 0.468118 1.164147e-01 4.999041e-01 5.197113e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 81 92 - CA_Lyso_10 OE1_Lyso_11 1 0.000000e+00 2.673742e-05 ; 0.415840 -2.673742e-05 2.128622e-02 9.069065e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 81 93 - CA_Lyso_10 OE2_Lyso_11 1 0.000000e+00 2.673742e-05 ; 0.415840 -2.673742e-05 2.128622e-02 9.069065e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 81 94 - CA_Lyso_10 C_Lyso_11 1 0.000000e+00 1.997469e-05 ; 0.405857 -1.997469e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 81 95 - CA_Lyso_10 O_Lyso_11 1 0.000000e+00 3.303652e-05 ; 0.423236 -3.303652e-05 3.820580e-02 6.281604e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 81 96 - CA_Lyso_10 N_Lyso_12 1 0.000000e+00 1.374826e-05 ; 0.393418 -1.374826e-05 9.591443e-01 4.836001e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 81 97 - CA_Lyso_10 CA_Lyso_12 1 0.000000e+00 5.661599e-05 ; 0.442668 -5.661599e-05 3.161324e-01 2.500607e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 81 98 - CA_Lyso_10 CG_Lyso_101 1 0.000000e+00 1.761673e-05 ; 0.401631 -1.761673e-05 1.140900e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 784 - CA_Lyso_10 OD1_Lyso_101 1 0.000000e+00 5.084004e-06 ; 0.362118 -5.084004e-06 2.657550e-04 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 81 785 - CA_Lyso_10 ND2_Lyso_101 1 8.478024e-02 1.201765e-03 ; 0.491950 1.495236e+00 3.426182e-02 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 81 786 - CA_Lyso_10 CA_Lyso_144 1 0.000000e+00 1.017806e-04 ; 0.464842 -1.017806e-04 2.915750e-05 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 81 1130 - CA_Lyso_10 CB_Lyso_144 1 0.000000e+00 3.722182e-05 ; 0.427464 -3.722182e-05 3.822300e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 81 1131 - CA_Lyso_10 CG_Lyso_144 1 0.000000e+00 1.441761e-05 ; 0.394979 -1.441761e-05 5.932450e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1132 - CA_Lyso_10 OD1_Lyso_144 1 0.000000e+00 4.840252e-06 ; 0.360639 -4.840252e-06 3.943750e-04 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 81 1133 - CA_Lyso_10 ND2_Lyso_144 1 1.832150e-02 1.856106e-04 ; 0.465165 4.521256e-01 3.304705e-03 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 81 1134 - CA_Lyso_10 C_Lyso_144 1 0.000000e+00 2.239676e-05 ; 0.409747 -2.239676e-05 9.715000e-06 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1135 - CA_Lyso_10 N_Lyso_145 1 2.256234e-02 2.439822e-04 ; 0.470250 5.216152e-01 3.861845e-03 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1137 - CA_Lyso_10 CA_Lyso_145 1 2.138095e-01 4.134693e-03 ; 0.518087 2.764082e+00 5.892318e-01 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 81 1138 - CA_Lyso_10 CB_Lyso_145 1 1.308203e-01 1.466977e-03 ; 0.473106 2.916533e+00 8.293323e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 81 1139 - CA_Lyso_10 CG_Lyso_145 1 1.093347e-01 1.001735e-03 ; 0.457438 2.983346e+00 9.633507e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 81 1140 - CA_Lyso_10 CD_Lyso_145 1 8.093501e-02 5.459196e-04 ; 0.434676 2.999743e+00 9.994250e-01 1.926850e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 81 1141 - CA_Lyso_10 NE_Lyso_145 1 8.463609e-02 6.093842e-04 ; 0.439430 2.938732e+00 8.716525e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1142 - CA_Lyso_10 CZ_Lyso_145 1 1.010645e-01 8.766593e-04 ; 0.453286 2.912773e+00 8.223691e-01 5.513575e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1143 - CA_Lyso_10 NH1_Lyso_145 1 7.856612e-02 6.155529e-04 ; 0.445661 2.506947e+00 3.310658e-01 9.094500e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1144 - CA_Lyso_10 NH2_Lyso_145 1 7.856612e-02 6.155529e-04 ; 0.445661 2.506947e+00 3.310658e-01 9.094500e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1145 - CA_Lyso_10 CD_Lyso_148 1 1.580564e-01 3.444107e-03 ; 0.528499 1.813373e+00 6.991669e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 81 1166 - CA_Lyso_10 NE_Lyso_148 1 8.925998e-02 7.029522e-04 ; 0.446044 2.833530e+00 6.885062e-01 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1167 - CA_Lyso_10 CZ_Lyso_148 1 6.962445e-02 4.075289e-04 ; 0.424521 2.973755e+00 9.428547e-01 1.028525e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1168 - CA_Lyso_10 NH1_Lyso_148 1 1.165456e-02 1.254394e-05 ; 0.320128 2.707058e+00 5.185164e-01 1.451250e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1169 - CA_Lyso_10 NH2_Lyso_148 1 1.165456e-02 1.254394e-05 ; 0.320128 2.707058e+00 5.185164e-01 1.451250e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 81 1170 - CA_Lyso_10 CD1_Lyso_161 1 1.217857e-02 1.548042e-04 ; 0.483093 2.395244e-01 2.051742e-03 1.951975e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1267 - CA_Lyso_10 CD2_Lyso_161 1 1.217857e-02 1.548042e-04 ; 0.483093 2.395244e-01 2.051742e-03 1.951975e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1268 - CA_Lyso_10 CE1_Lyso_161 1 1.217691e-01 1.455145e-03 ; 0.478147 2.547462e+00 3.625465e-01 1.385250e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1269 - CA_Lyso_10 CE2_Lyso_161 1 1.217691e-01 1.455145e-03 ; 0.478147 2.547462e+00 3.625465e-01 1.385250e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1270 - CA_Lyso_10 CZ_Lyso_161 1 3.339034e-02 5.115997e-04 ; 0.498370 5.448180e-01 4.068060e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 81 1271 - CA_Lyso_10 OH_Lyso_161 1 3.229112e-02 3.324242e-04 ; 0.466410 7.841763e-01 6.957460e-03 0.000000e+00 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 81 1272 - CB_Lyso_10 CA_Lyso_11 1 0.000000e+00 2.238335e-05 ; 0.409726 -2.238335e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 82 89 - CB_Lyso_10 CB_Lyso_11 1 0.000000e+00 5.428829e-06 ; 0.364104 -5.428829e-06 9.998271e-01 5.611117e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 82 90 - CB_Lyso_10 CG_Lyso_11 1 1.419272e-03 5.660230e-06 ; 0.398225 8.896866e-02 8.373246e-01 1.484402e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 82 91 - CB_Lyso_10 CD_Lyso_11 1 5.581678e-03 4.071776e-05 ; 0.440389 1.912871e-01 3.508541e-01 8.505557e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 82 92 - CB_Lyso_10 OE1_Lyso_11 1 1.693352e-03 6.385204e-06 ; 0.394522 1.122690e-01 1.995325e-02 2.248535e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 82 93 - CB_Lyso_10 OE2_Lyso_11 1 1.693352e-03 6.385204e-06 ; 0.394522 1.122690e-01 1.995325e-02 2.248535e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 82 94 - CB_Lyso_10 C_Lyso_11 1 0.000000e+00 1.214322e-04 ; 0.471731 -1.214322e-04 9.661317e-03 6.076656e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 82 95 - CB_Lyso_10 N_Lyso_12 1 0.000000e+00 7.120918e-06 ; 0.372430 -7.120918e-06 2.060000e-06 1.603742e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 82 97 - CB_Lyso_10 CB_Lyso_101 1 0.000000e+00 1.861072e-05 ; 0.403472 -1.861072e-05 3.011450e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 783 - CB_Lyso_10 CG_Lyso_101 1 8.689040e-02 7.262190e-04 ; 0.450487 2.599058e+00 4.070074e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 784 - CB_Lyso_10 OD1_Lyso_101 1 3.832095e-02 1.592017e-04 ; 0.400945 2.306029e+00 2.109989e-01 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 82 785 - CB_Lyso_10 ND2_Lyso_101 1 5.122831e-02 2.187280e-04 ; 0.402778 2.999547e+00 9.989848e-01 3.087375e-04 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 82 786 - CB_Lyso_10 ND2_Lyso_144 1 0.000000e+00 1.029394e-05 ; 0.384045 -1.029394e-05 1.780000e-05 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 82 1134 - CB_Lyso_10 N_Lyso_145 1 1.227968e-02 8.979668e-05 ; 0.440567 4.198111e-01 3.073747e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1137 - CB_Lyso_10 CA_Lyso_145 1 1.128674e-01 1.120371e-03 ; 0.463588 2.842596e+00 7.026443e-01 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 82 1138 - CB_Lyso_10 CB_Lyso_145 1 5.516975e-02 2.564231e-04 ; 0.408516 2.967460e+00 9.296426e-01 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1139 - CB_Lyso_10 CG_Lyso_145 1 2.838765e-02 6.717881e-05 ; 0.365048 2.998932e+00 9.976086e-01 1.834725e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1140 - CB_Lyso_10 CD_Lyso_145 1 1.836587e-02 3.026815e-05 ; 0.343686 2.785973e+00 9.999982e-01 1.937737e-03 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1141 - CB_Lyso_10 NE_Lyso_145 1 1.328683e-02 1.471179e-05 ; 0.321643 2.999972e+00 9.999364e-01 5.399975e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1142 - CB_Lyso_10 CZ_Lyso_145 1 1.470764e-02 2.220804e-05 ; 0.338710 2.435094e+00 9.980314e-01 4.247090e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1143 - CB_Lyso_10 NH1_Lyso_145 1 2.009302e-02 4.524701e-05 ; 0.362041 2.230696e+00 8.738119e-01 5.880135e-03 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1144 - CB_Lyso_10 NH2_Lyso_145 1 2.009302e-02 4.524701e-05 ; 0.362041 2.230696e+00 8.738119e-01 5.880135e-03 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1145 - CB_Lyso_10 C_Lyso_145 1 0.000000e+00 6.535162e-06 ; 0.369775 -6.535162e-06 9.685175e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1146 - CB_Lyso_10 CB_Lyso_148 1 0.000000e+00 2.383636e-05 ; 0.411879 -2.383636e-05 3.090750e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1164 - CB_Lyso_10 CG_Lyso_148 1 0.000000e+00 3.286528e-05 ; 0.423053 -3.286528e-05 6.050000e-07 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1165 - CB_Lyso_10 CD_Lyso_148 1 4.554629e-02 6.511124e-04 ; 0.492645 7.965077e-01 7.152500e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 82 1166 - CB_Lyso_10 NE_Lyso_148 1 6.865272e-02 5.027140e-04 ; 0.440667 2.343875e+00 2.296840e-01 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1167 - CB_Lyso_10 CZ_Lyso_148 1 9.501474e-02 8.087148e-04 ; 0.451857 2.790787e+00 6.255885e-01 2.500375e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1168 - CB_Lyso_10 NH1_Lyso_148 1 2.464453e-02 5.673277e-05 ; 0.363373 2.676377e+00 4.840473e-01 6.324275e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1169 - CB_Lyso_10 NH2_Lyso_148 1 2.464453e-02 5.673277e-05 ; 0.363373 2.676377e+00 4.840473e-01 6.324275e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 82 1170 - CB_Lyso_10 CG1_Lyso_149 1 0.000000e+00 1.693365e-05 ; 0.400309 -1.693365e-05 5.082750e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 82 1176 - CB_Lyso_10 CG2_Lyso_149 1 2.619606e-02 3.541874e-04 ; 0.488090 4.843720e-01 3.552475e-03 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 82 1177 - CB_Lyso_10 CD1_Lyso_161 1 0.000000e+00 6.660221e-06 ; 0.370360 -6.660221e-06 8.480725e-04 9.819900e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1267 - CB_Lyso_10 CD2_Lyso_161 1 0.000000e+00 6.660221e-06 ; 0.370360 -6.660221e-06 8.480725e-04 9.819900e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1268 - CB_Lyso_10 CE1_Lyso_161 1 7.786625e-02 5.876350e-04 ; 0.442887 2.579472e+00 3.895219e-01 8.653975e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1269 - CB_Lyso_10 CE2_Lyso_161 1 7.786625e-02 5.876350e-04 ; 0.442887 2.579472e+00 3.895219e-01 8.653975e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1270 - CB_Lyso_10 CZ_Lyso_161 1 8.677963e-02 9.045489e-04 ; 0.467379 2.081343e+00 1.274978e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 82 1271 - CB_Lyso_10 OH_Lyso_161 1 6.928451e-02 4.216708e-04 ; 0.427290 2.846025e+00 7.080672e-01 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 82 1272 - CG_Lyso_10 O_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.262841e-01 6.250280e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 83 87 - CG_Lyso_10 N_Lyso_11 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.786967e-01 7.923121e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 83 88 - CG_Lyso_10 CA_Lyso_11 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.475250e-03 3.516309e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 83 89 - CG_Lyso_10 CB_Lyso_11 1 0.000000e+00 9.085121e-06 ; 0.380068 -9.085121e-06 1.038000e-05 5.001576e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 83 90 - CG_Lyso_10 CG_Lyso_11 1 0.000000e+00 9.795745e-05 ; 0.463361 -9.795745e-05 7.962300e-03 2.868365e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 83 91 - CG_Lyso_10 CG_Lyso_101 1 6.428157e-02 3.506888e-04 ; 0.419571 2.945717e+00 8.854109e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 784 - CG_Lyso_10 OD1_Lyso_101 1 3.248132e-02 1.090377e-04 ; 0.386952 2.418971e+00 2.718013e-01 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 83 785 - CG_Lyso_10 ND2_Lyso_101 1 2.076874e-02 3.594532e-05 ; 0.346502 2.999977e+00 9.999493e-01 7.890900e-04 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 83 786 - CG_Lyso_10 C_Lyso_144 1 0.000000e+00 3.513955e-06 ; 0.351142 -3.513955e-06 1.121750e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1135 - CG_Lyso_10 N_Lyso_145 1 1.520585e-02 6.849446e-05 ; 0.406388 8.439295e-01 7.954860e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1137 - CG_Lyso_10 CA_Lyso_145 1 4.767752e-02 1.919169e-04 ; 0.398841 2.961108e+00 9.164965e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 83 1138 - CG_Lyso_10 CB_Lyso_145 1 3.402978e-02 9.724219e-05 ; 0.376703 2.977170e+00 9.501015e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1139 - CG_Lyso_10 CG_Lyso_145 1 1.578832e-02 2.078448e-05 ; 0.331055 2.998284e+00 9.961600e-01 3.439200e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1140 - CG_Lyso_10 CD_Lyso_145 1 1.447912e-02 1.786315e-05 ; 0.327493 2.934041e+00 9.998846e-01 1.390182e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1141 - CG_Lyso_10 NE_Lyso_145 1 1.068077e-02 9.541134e-06 ; 0.310337 2.989131e+00 9.759249e-01 6.292725e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1142 - CG_Lyso_10 CZ_Lyso_145 1 2.208647e-02 5.171779e-05 ; 0.364406 2.358048e+00 7.872195e-01 3.981650e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1143 - CG_Lyso_10 NH1_Lyso_145 1 2.247981e-02 7.355210e-05 ; 0.385301 1.717633e+00 2.650499e-01 5.634650e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1144 - CG_Lyso_10 NH2_Lyso_145 1 2.247981e-02 7.355210e-05 ; 0.385301 1.717633e+00 2.650499e-01 5.634650e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1145 - CG_Lyso_10 C_Lyso_145 1 3.178295e-02 1.862748e-04 ; 0.424613 1.355734e+00 2.505975e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1146 - CG_Lyso_10 O_Lyso_145 1 7.844581e-03 2.744335e-05 ; 0.389623 5.605862e-01 4.214450e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 83 1147 - CG_Lyso_10 CA_Lyso_148 1 0.000000e+00 1.742690e-05 ; 0.401268 -1.742690e-05 1.258150e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 83 1163 - CG_Lyso_10 CB_Lyso_148 1 7.413528e-02 6.602432e-04 ; 0.455281 2.081067e+00 1.274189e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1164 - CG_Lyso_10 CG_Lyso_148 1 5.457176e-02 5.326107e-04 ; 0.462282 1.397868e+00 2.754245e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1165 - CG_Lyso_10 CD_Lyso_148 1 7.625121e-02 5.451705e-04 ; 0.438916 2.666252e+00 4.731833e-01 8.493000e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 83 1166 - CG_Lyso_10 NE_Lyso_148 1 2.650786e-02 5.930834e-05 ; 0.361651 2.961922e+00 9.181707e-01 2.001250e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1167 - CG_Lyso_10 CZ_Lyso_148 1 4.458256e-02 1.666526e-04 ; 0.393950 2.981659e+00 9.597119e-01 6.870725e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1168 - CG_Lyso_10 NH1_Lyso_148 1 1.246969e-02 1.501273e-05 ; 0.326162 2.589356e+00 4.860446e-01 1.463587e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1169 - CG_Lyso_10 NH2_Lyso_148 1 1.246969e-02 1.501273e-05 ; 0.326162 2.589356e+00 4.860446e-01 1.463587e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 83 1170 - CG_Lyso_10 CB_Lyso_149 1 0.000000e+00 1.714036e-05 ; 0.400714 -1.714036e-05 1.458350e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 83 1175 - CG_Lyso_10 CG1_Lyso_149 1 0.000000e+00 5.138035e-06 ; 0.362437 -5.138035e-06 6.672675e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 83 1176 - CG_Lyso_10 CG2_Lyso_149 1 6.442458e-02 4.714043e-04 ; 0.440613 2.201150e+00 1.667860e-01 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 83 1177 - CG_Lyso_10 CD1_Lyso_161 1 3.880668e-02 2.449677e-04 ; 0.429900 1.536895e+00 1.285367e-01 4.097805e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1267 - CG_Lyso_10 CD2_Lyso_161 1 3.880668e-02 2.449677e-04 ; 0.429900 1.536895e+00 1.285367e-01 4.097805e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1268 - CG_Lyso_10 CE1_Lyso_161 1 1.204418e-02 1.635660e-05 ; 0.332777 2.217181e+00 4.678625e-01 3.245242e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1269 - CG_Lyso_10 CE2_Lyso_161 1 1.204418e-02 1.635660e-05 ; 0.332777 2.217181e+00 4.678625e-01 3.245242e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1270 - CG_Lyso_10 CZ_Lyso_161 1 2.517629e-02 5.334498e-05 ; 0.358385 2.970503e+00 9.360057e-01 4.566425e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 83 1271 - CG_Lyso_10 OH_Lyso_161 1 7.427741e-03 4.642601e-06 ; 0.292405 2.970928e+00 9.368976e-01 1.746350e-04 0.001403 0.001199 1.141961e-06 0.463631 True md_ensemble 83 1272 - OD1_Lyso_10 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 84 - OD1_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 85 - OD1_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 4.210006e-01 5.183301e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 84 86 - OD1_Lyso_10 O_Lyso_10 1 0.000000e+00 3.518670e-05 ; 0.425466 -3.518670e-05 3.960700e-01 3.794019e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 84 87 - OD1_Lyso_10 N_Lyso_11 1 0.000000e+00 1.677003e-06 ; 0.330150 -1.677003e-06 2.005000e-05 1.867567e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 84 88 - OD1_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 93 - OD1_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 94 - OD1_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 96 - OD1_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 100 - OD1_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 108 - OD1_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 119 - OD1_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 127 - OD1_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 136 - OD1_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 144 - OD1_Lyso_10 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 156 - OD1_Lyso_10 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 165 - OD1_Lyso_10 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 170 - OD1_Lyso_10 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 171 - OD1_Lyso_10 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 173 - OD1_Lyso_10 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 180 - OD1_Lyso_10 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 186 - OD1_Lyso_10 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 187 - OD1_Lyso_10 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 189 - OD1_Lyso_10 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 193 - OD1_Lyso_10 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 205 - OD1_Lyso_10 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 217 - OD1_Lyso_10 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 224 - OD1_Lyso_10 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 232 - OD1_Lyso_10 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 236 - OD1_Lyso_10 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 244 - OD1_Lyso_10 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 248 - OD1_Lyso_10 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 258 - OD1_Lyso_10 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 266 - OD1_Lyso_10 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 274 - OD1_Lyso_10 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 281 - OD1_Lyso_10 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 290 - OD1_Lyso_10 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 296 - OD1_Lyso_10 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 303 - OD1_Lyso_10 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 309 - OD1_Lyso_10 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 317 - OD1_Lyso_10 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 322 - OD1_Lyso_10 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 325 - OD1_Lyso_10 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 330 - OD1_Lyso_10 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 335 - OD1_Lyso_10 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 344 - OD1_Lyso_10 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 350 - OD1_Lyso_10 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 356 - OD1_Lyso_10 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 357 - OD1_Lyso_10 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 359 - OD1_Lyso_10 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 367 - OD1_Lyso_10 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 372 - OD1_Lyso_10 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 373 - OD1_Lyso_10 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 375 - OD1_Lyso_10 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 384 - OD1_Lyso_10 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 389 - OD1_Lyso_10 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 397 - OD1_Lyso_10 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 401 - OD1_Lyso_10 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 412 - OD1_Lyso_10 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 417 - OD1_Lyso_10 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 420 - OD1_Lyso_10 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 427 - OD1_Lyso_10 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 432 - OD1_Lyso_10 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 435 - OD1_Lyso_10 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 439 - OD1_Lyso_10 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 446 - OD1_Lyso_10 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 454 - OD1_Lyso_10 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 461 - OD1_Lyso_10 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 470 - OD1_Lyso_10 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 475 - OD1_Lyso_10 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 476 - OD1_Lyso_10 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 478 - OD1_Lyso_10 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 484 - OD1_Lyso_10 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 485 - OD1_Lyso_10 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 487 - OD1_Lyso_10 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 492 - OD1_Lyso_10 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 498 - OD1_Lyso_10 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 499 - OD1_Lyso_10 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 501 - OD1_Lyso_10 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 510 - OD1_Lyso_10 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 518 - OD1_Lyso_10 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 529 - OD1_Lyso_10 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 534 - OD1_Lyso_10 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 537 - OD1_Lyso_10 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 543 - OD1_Lyso_10 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 546 - OD1_Lyso_10 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 551 - OD1_Lyso_10 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 552 - OD1_Lyso_10 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 554 - OD1_Lyso_10 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 561 - OD1_Lyso_10 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 566 - OD1_Lyso_10 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 567 - OD1_Lyso_10 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 569 - OD1_Lyso_10 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 574 - OD1_Lyso_10 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 579 - OD1_Lyso_10 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 586 - OD1_Lyso_10 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 597 - OD1_Lyso_10 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 601 - OD1_Lyso_10 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 609 - OD1_Lyso_10 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 617 - OD1_Lyso_10 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 628 - OD1_Lyso_10 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 633 - OD1_Lyso_10 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 636 - OD1_Lyso_10 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 641 - OD1_Lyso_10 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 650 - OD1_Lyso_10 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 658 - OD1_Lyso_10 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 667 - OD1_Lyso_10 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 674 - OD1_Lyso_10 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 681 - OD1_Lyso_10 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 693 - OD1_Lyso_10 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 698 - OD1_Lyso_10 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 699 - OD1_Lyso_10 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 701 - OD1_Lyso_10 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 707 - OD1_Lyso_10 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 715 - OD1_Lyso_10 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 720 - OD1_Lyso_10 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 721 - OD1_Lyso_10 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 723 - OD1_Lyso_10 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 728 - OD1_Lyso_10 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 735 - OD1_Lyso_10 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 746 - OD1_Lyso_10 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 757 - OD1_Lyso_10 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 762 - OD1_Lyso_10 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 767 - OD1_Lyso_10 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 772 - OD1_Lyso_10 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 780 - OD1_Lyso_10 CB_Lyso_101 1 2.369515e-02 1.305375e-04 ; 0.420255 1.075285e+00 1.336300e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 783 - OD1_Lyso_10 CG_Lyso_101 1 1.041420e-02 1.007669e-05 ; 0.314496 2.690753e+00 4.999033e-01 2.455250e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 784 - OD1_Lyso_10 OD1_Lyso_101 1 8.101474e-03 6.089019e-06 ; 0.301530 2.694764e+00 5.044191e-01 2.390125e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 84 785 - OD1_Lyso_10 ND2_Lyso_101 1 2.014168e-03 3.756386e-07 ; 0.239026 2.699983e+00 5.103560e-01 5.028575e-04 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 84 786 - OD1_Lyso_10 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 788 - OD1_Lyso_10 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 796 - OD1_Lyso_10 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 803 - OD1_Lyso_10 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 814 - OD1_Lyso_10 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 820 - OD1_Lyso_10 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 823 - OD1_Lyso_10 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 831 - OD1_Lyso_10 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 835 - OD1_Lyso_10 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 841 - OD1_Lyso_10 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 842 - OD1_Lyso_10 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 844 - OD1_Lyso_10 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 851 - OD1_Lyso_10 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 855 - OD1_Lyso_10 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 862 - OD1_Lyso_10 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 867 - OD1_Lyso_10 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 871 - OD1_Lyso_10 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 882 - OD1_Lyso_10 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 889 - OD1_Lyso_10 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 894 - OD1_Lyso_10 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 897 - OD1_Lyso_10 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 903 - OD1_Lyso_10 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 911 - OD1_Lyso_10 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 922 - OD1_Lyso_10 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 930 - OD1_Lyso_10 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 938 - OD1_Lyso_10 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 944 - OD1_Lyso_10 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 947 - OD1_Lyso_10 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 953 - OD1_Lyso_10 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 956 - OD1_Lyso_10 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 965 - OD1_Lyso_10 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 976 - OD1_Lyso_10 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 990 - OD1_Lyso_10 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 995 - OD1_Lyso_10 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 996 - OD1_Lyso_10 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 998 - OD1_Lyso_10 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1004 - OD1_Lyso_10 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1005 - OD1_Lyso_10 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1007 - OD1_Lyso_10 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1012 - OD1_Lyso_10 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1017 - OD1_Lyso_10 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1024 - OD1_Lyso_10 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1029 - OD1_Lyso_10 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1032 - OD1_Lyso_10 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1040 - OD1_Lyso_10 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1045 - OD1_Lyso_10 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1054 - OD1_Lyso_10 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1060 - OD1_Lyso_10 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1071 - OD1_Lyso_10 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1085 - OD1_Lyso_10 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1097 - OD1_Lyso_10 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1102 - OD1_Lyso_10 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1105 - OD1_Lyso_10 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1111 - OD1_Lyso_10 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1114 - OD1_Lyso_10 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1121 - OD1_Lyso_10 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1128 - OD1_Lyso_10 CA_Lyso_144 1 0.000000e+00 5.834513e-06 ; 0.366297 -5.834513e-06 8.530000e-06 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 84 1130 - OD1_Lyso_10 OD1_Lyso_144 1 5.851831e-03 2.666499e-05 ; 0.407169 3.210570e-01 2.463265e-03 9.277500e-06 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 84 1133 - OD1_Lyso_10 C_Lyso_144 1 3.375464e-03 9.758237e-06 ; 0.377433 2.919010e-01 2.307395e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1135 - OD1_Lyso_10 O_Lyso_144 1 2.250389e-02 8.947876e-05 ; 0.398025 1.414931e+00 2.861654e-02 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 84 1136 - OD1_Lyso_10 N_Lyso_145 1 7.939105e-03 1.376981e-05 ; 0.346625 1.144340e+00 1.560063e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1137 - OD1_Lyso_10 CA_Lyso_145 1 1.422371e-02 1.833246e-05 ; 0.329889 2.758958e+00 5.825014e-01 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 84 1138 - OD1_Lyso_10 CB_Lyso_145 1 1.767290e-02 2.851274e-05 ; 0.342469 2.738523e+00 5.564166e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1139 - OD1_Lyso_10 CG_Lyso_145 1 1.358890e-02 1.551842e-05 ; 0.323304 2.974824e+00 9.451183e-01 2.652775e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1140 - OD1_Lyso_10 CD_Lyso_145 1 1.313331e-02 1.472328e-05 ; 0.322308 2.928763e+00 8.523860e-01 7.114400e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1141 - OD1_Lyso_10 NE_Lyso_145 1 4.026963e-03 1.494835e-06 ; 0.268083 2.712076e+00 5.243829e-01 3.756125e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1142 - OD1_Lyso_10 CZ_Lyso_145 1 9.899615e-03 1.162794e-05 ; 0.324823 2.107046e+00 3.001048e-01 2.664652e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1143 - OD1_Lyso_10 NH1_Lyso_145 1 5.836597e-03 6.098095e-06 ; 0.318546 1.396578e+00 8.996124e-02 3.928312e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1144 - OD1_Lyso_10 NH2_Lyso_145 1 5.836597e-03 6.098095e-06 ; 0.318546 1.396578e+00 8.996124e-02 3.928312e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1145 - OD1_Lyso_10 C_Lyso_145 1 9.730950e-03 2.758068e-05 ; 0.376191 8.583128e-01 8.215567e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1146 - OD1_Lyso_10 O_Lyso_145 1 3.697822e-02 1.550193e-04 ; 0.401550 2.205190e+00 1.683035e-01 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 84 1147 - OD1_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1152 - OD1_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1161 - OD1_Lyso_10 CA_Lyso_148 1 0.000000e+00 4.641610e-06 ; 0.359382 -4.641610e-06 9.275750e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 84 1163 - OD1_Lyso_10 CB_Lyso_148 1 3.207627e-02 1.173060e-04 ; 0.392515 2.192742e+00 1.636711e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1164 - OD1_Lyso_10 CG_Lyso_148 1 3.515946e-02 1.500138e-04 ; 0.402731 2.060124e+00 1.215744e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1165 - OD1_Lyso_10 CD_Lyso_148 1 1.448005e-02 1.981707e-05 ; 0.333205 2.645092e+00 4.512590e-01 8.390000e-06 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 84 1166 - OD1_Lyso_10 NE_Lyso_148 1 2.493824e-03 5.795402e-07 ; 0.247953 2.682799e+00 4.910669e-01 1.882250e-05 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1167 - OD1_Lyso_10 CZ_Lyso_148 1 5.871888e-03 3.217786e-06 ; 0.286064 2.678788e+00 4.866713e-01 6.355275e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1168 - OD1_Lyso_10 NH1_Lyso_148 1 1.454680e-03 2.326201e-07 ; 0.232977 2.274194e+00 2.498423e-01 1.525040e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1169 - OD1_Lyso_10 NH2_Lyso_148 1 1.454680e-03 2.326201e-07 ; 0.232977 2.274194e+00 2.498423e-01 1.525040e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1170 - OD1_Lyso_10 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1172 - OD1_Lyso_10 N_Lyso_149 1 0.000000e+00 8.690012e-07 ; 0.312549 -8.690012e-07 2.925000e-07 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 84 1173 - OD1_Lyso_10 CA_Lyso_149 1 0.000000e+00 4.827624e-06 ; 0.360560 -4.827624e-06 6.393500e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 84 1174 - OD1_Lyso_10 CB_Lyso_149 1 6.304551e-03 4.586001e-05 ; 0.440180 2.166777e-01 1.949292e-03 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 84 1175 - OD1_Lyso_10 CG1_Lyso_149 1 0.000000e+00 1.277002e-06 ; 0.322737 -1.277002e-06 8.630750e-04 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 84 1176 - OD1_Lyso_10 CG2_Lyso_149 1 2.114168e-02 4.779786e-05 ; 0.362280 2.337816e+00 2.265850e-01 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 84 1177 - OD1_Lyso_10 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1179 - OD1_Lyso_10 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1187 - OD1_Lyso_10 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1194 - OD1_Lyso_10 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1201 - OD1_Lyso_10 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1206 - OD1_Lyso_10 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1217 - OD1_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1224 - OD1_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1228 - OD1_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1235 - OD1_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1249 - OD1_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1254 - OD1_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1255 - OD1_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1257 - OD1_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1262 - OD1_Lyso_10 CD1_Lyso_161 1 1.522094e-02 4.728743e-05 ; 0.381989 1.224834e+00 4.688113e-02 3.008680e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1267 - OD1_Lyso_10 CD2_Lyso_161 1 1.522094e-02 4.728743e-05 ; 0.381989 1.224834e+00 4.688113e-02 3.008680e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1268 - OD1_Lyso_10 CE1_Lyso_161 1 6.447563e-03 4.220967e-06 ; 0.294670 2.462177e+00 4.485222e-01 1.796225e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1269 - OD1_Lyso_10 CE2_Lyso_161 1 6.447563e-03 4.220967e-06 ; 0.294670 2.462177e+00 4.485222e-01 1.796225e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1270 - OD1_Lyso_10 CZ_Lyso_161 1 1.116333e-02 1.051631e-05 ; 0.313097 2.962539e+00 9.194415e-01 1.031350e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 84 1271 - OD1_Lyso_10 OH_Lyso_161 1 2.126718e-03 3.807400e-07 ; 0.237403 2.969828e+00 9.345915e-01 2.359775e-04 0.001403 0.001199 2.941733e-07 0.414081 True md_ensemble 84 1272 - OD1_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 84 1274 - OD1_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1283 - OD1_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 84 1284 - OD2_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 85 - OD2_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 4.210006e-01 5.183301e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 85 86 - OD2_Lyso_10 O_Lyso_10 1 0.000000e+00 3.518670e-05 ; 0.425466 -3.518670e-05 3.960700e-01 3.794019e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 85 87 - OD2_Lyso_10 N_Lyso_11 1 0.000000e+00 1.677003e-06 ; 0.330150 -1.677003e-06 2.005000e-05 1.867567e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 85 88 - OD2_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 93 - OD2_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 94 - OD2_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 96 - OD2_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 100 - OD2_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 108 - OD2_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 119 - OD2_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 127 - OD2_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 136 - OD2_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 144 - OD2_Lyso_10 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 156 - OD2_Lyso_10 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 165 - OD2_Lyso_10 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 170 - OD2_Lyso_10 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 171 - OD2_Lyso_10 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 173 - OD2_Lyso_10 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 180 - OD2_Lyso_10 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 186 - OD2_Lyso_10 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 187 - OD2_Lyso_10 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 189 - OD2_Lyso_10 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 193 - OD2_Lyso_10 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 205 - OD2_Lyso_10 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 217 - OD2_Lyso_10 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 224 - OD2_Lyso_10 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 232 - OD2_Lyso_10 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 236 - OD2_Lyso_10 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 244 - OD2_Lyso_10 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 248 - OD2_Lyso_10 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 258 - OD2_Lyso_10 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 266 - OD2_Lyso_10 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 274 - OD2_Lyso_10 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 281 - OD2_Lyso_10 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 290 - OD2_Lyso_10 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 296 - OD2_Lyso_10 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 303 - OD2_Lyso_10 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 309 - OD2_Lyso_10 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 317 - OD2_Lyso_10 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 322 - OD2_Lyso_10 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 325 - OD2_Lyso_10 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 330 - OD2_Lyso_10 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 335 - OD2_Lyso_10 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 344 - OD2_Lyso_10 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 350 - OD2_Lyso_10 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 356 - OD2_Lyso_10 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 357 - OD2_Lyso_10 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 359 - OD2_Lyso_10 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 367 - OD2_Lyso_10 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 372 - OD2_Lyso_10 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 373 - OD2_Lyso_10 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 375 - OD2_Lyso_10 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 384 - OD2_Lyso_10 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 389 - OD2_Lyso_10 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 397 - OD2_Lyso_10 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 401 - OD2_Lyso_10 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 412 - OD2_Lyso_10 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 417 - OD2_Lyso_10 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 420 - OD2_Lyso_10 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 427 - OD2_Lyso_10 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 432 - OD2_Lyso_10 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 435 - OD2_Lyso_10 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 439 - OD2_Lyso_10 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 446 - OD2_Lyso_10 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 454 - OD2_Lyso_10 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 461 - OD2_Lyso_10 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 470 - OD2_Lyso_10 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 475 - OD2_Lyso_10 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 476 - OD2_Lyso_10 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 478 - OD2_Lyso_10 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 484 - OD2_Lyso_10 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 485 - OD2_Lyso_10 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 487 - OD2_Lyso_10 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 492 - OD2_Lyso_10 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 498 - OD2_Lyso_10 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 499 - OD2_Lyso_10 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 501 - OD2_Lyso_10 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 510 - OD2_Lyso_10 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 518 - OD2_Lyso_10 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 529 - OD2_Lyso_10 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 534 - OD2_Lyso_10 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 537 - OD2_Lyso_10 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 543 - OD2_Lyso_10 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 546 - OD2_Lyso_10 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 551 - OD2_Lyso_10 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 552 - OD2_Lyso_10 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 554 - OD2_Lyso_10 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 561 - OD2_Lyso_10 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 566 - OD2_Lyso_10 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 567 - OD2_Lyso_10 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 569 - OD2_Lyso_10 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 574 - OD2_Lyso_10 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 579 - OD2_Lyso_10 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 586 - OD2_Lyso_10 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 597 - OD2_Lyso_10 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 601 - OD2_Lyso_10 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 609 - OD2_Lyso_10 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 617 - OD2_Lyso_10 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 628 - OD2_Lyso_10 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 633 - OD2_Lyso_10 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 636 - OD2_Lyso_10 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 641 - OD2_Lyso_10 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 650 - OD2_Lyso_10 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 658 - OD2_Lyso_10 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 667 - OD2_Lyso_10 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 674 - OD2_Lyso_10 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 681 - OD2_Lyso_10 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 693 - OD2_Lyso_10 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 698 - OD2_Lyso_10 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 699 - OD2_Lyso_10 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 701 - OD2_Lyso_10 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 707 - OD2_Lyso_10 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 715 - OD2_Lyso_10 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 720 - OD2_Lyso_10 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 721 - OD2_Lyso_10 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 723 - OD2_Lyso_10 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 728 - OD2_Lyso_10 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 735 - OD2_Lyso_10 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 746 - OD2_Lyso_10 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 757 - OD2_Lyso_10 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 762 - OD2_Lyso_10 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 767 - OD2_Lyso_10 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 772 - OD2_Lyso_10 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 780 - OD2_Lyso_10 CB_Lyso_101 1 2.369515e-02 1.305375e-04 ; 0.420255 1.075285e+00 1.336300e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 783 - OD2_Lyso_10 CG_Lyso_101 1 1.041420e-02 1.007669e-05 ; 0.314496 2.690753e+00 4.999033e-01 2.455250e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 784 - OD2_Lyso_10 OD1_Lyso_101 1 8.101474e-03 6.089019e-06 ; 0.301530 2.694764e+00 5.044191e-01 2.390125e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 85 785 - OD2_Lyso_10 ND2_Lyso_101 1 2.014168e-03 3.756386e-07 ; 0.239026 2.699983e+00 5.103560e-01 5.028575e-04 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 85 786 - OD2_Lyso_10 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 788 - OD2_Lyso_10 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 796 - OD2_Lyso_10 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 803 - OD2_Lyso_10 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 814 - OD2_Lyso_10 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 820 - OD2_Lyso_10 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 823 - OD2_Lyso_10 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 831 - OD2_Lyso_10 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 835 - OD2_Lyso_10 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 841 - OD2_Lyso_10 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 842 - OD2_Lyso_10 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 844 - OD2_Lyso_10 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 851 - OD2_Lyso_10 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 855 - OD2_Lyso_10 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 862 - OD2_Lyso_10 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 867 - OD2_Lyso_10 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 871 - OD2_Lyso_10 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 882 - OD2_Lyso_10 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 889 - OD2_Lyso_10 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 894 - OD2_Lyso_10 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 897 - OD2_Lyso_10 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 903 - OD2_Lyso_10 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 911 - OD2_Lyso_10 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 922 - OD2_Lyso_10 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 930 - OD2_Lyso_10 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 938 - OD2_Lyso_10 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 944 - OD2_Lyso_10 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 947 - OD2_Lyso_10 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 953 - OD2_Lyso_10 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 956 - OD2_Lyso_10 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 965 - OD2_Lyso_10 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 976 - OD2_Lyso_10 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 990 - OD2_Lyso_10 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 995 - OD2_Lyso_10 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 996 - OD2_Lyso_10 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 998 - OD2_Lyso_10 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1004 - OD2_Lyso_10 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1005 - OD2_Lyso_10 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1007 - OD2_Lyso_10 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1012 - OD2_Lyso_10 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1017 - OD2_Lyso_10 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1024 - OD2_Lyso_10 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1029 - OD2_Lyso_10 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1032 - OD2_Lyso_10 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1040 - OD2_Lyso_10 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1045 - OD2_Lyso_10 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1054 - OD2_Lyso_10 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1060 - OD2_Lyso_10 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1071 - OD2_Lyso_10 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1085 - OD2_Lyso_10 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1097 - OD2_Lyso_10 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1102 - OD2_Lyso_10 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1105 - OD2_Lyso_10 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1111 - OD2_Lyso_10 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1114 - OD2_Lyso_10 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1121 - OD2_Lyso_10 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1128 - OD2_Lyso_10 CA_Lyso_144 1 0.000000e+00 5.834513e-06 ; 0.366297 -5.834513e-06 8.530000e-06 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 85 1130 - OD2_Lyso_10 OD1_Lyso_144 1 5.851831e-03 2.666499e-05 ; 0.407169 3.210570e-01 2.463265e-03 9.277500e-06 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 85 1133 - OD2_Lyso_10 C_Lyso_144 1 3.375464e-03 9.758237e-06 ; 0.377433 2.919010e-01 2.307395e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1135 - OD2_Lyso_10 O_Lyso_144 1 2.250389e-02 8.947876e-05 ; 0.398025 1.414931e+00 2.861654e-02 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 85 1136 - OD2_Lyso_10 N_Lyso_145 1 7.939105e-03 1.376981e-05 ; 0.346625 1.144340e+00 1.560063e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1137 - OD2_Lyso_10 CA_Lyso_145 1 1.422371e-02 1.833246e-05 ; 0.329889 2.758958e+00 5.825014e-01 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 85 1138 - OD2_Lyso_10 CB_Lyso_145 1 1.767290e-02 2.851274e-05 ; 0.342469 2.738523e+00 5.564166e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1139 - OD2_Lyso_10 CG_Lyso_145 1 1.358890e-02 1.551842e-05 ; 0.323304 2.974824e+00 9.451183e-01 2.652775e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1140 - OD2_Lyso_10 CD_Lyso_145 1 1.313331e-02 1.472328e-05 ; 0.322308 2.928763e+00 8.523860e-01 7.114400e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1141 - OD2_Lyso_10 NE_Lyso_145 1 4.026963e-03 1.494835e-06 ; 0.268083 2.712076e+00 5.243829e-01 3.756125e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1142 - OD2_Lyso_10 CZ_Lyso_145 1 9.899615e-03 1.162794e-05 ; 0.324823 2.107046e+00 3.001048e-01 2.664652e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1143 - OD2_Lyso_10 NH1_Lyso_145 1 5.836597e-03 6.098095e-06 ; 0.318546 1.396578e+00 8.996124e-02 3.928312e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1144 - OD2_Lyso_10 NH2_Lyso_145 1 5.836597e-03 6.098095e-06 ; 0.318546 1.396578e+00 8.996124e-02 3.928312e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1145 - OD2_Lyso_10 C_Lyso_145 1 9.730950e-03 2.758068e-05 ; 0.376191 8.583128e-01 8.215567e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1146 - OD2_Lyso_10 O_Lyso_145 1 3.697822e-02 1.550193e-04 ; 0.401550 2.205190e+00 1.683035e-01 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 85 1147 - OD2_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1152 - OD2_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1161 - OD2_Lyso_10 CA_Lyso_148 1 0.000000e+00 4.641610e-06 ; 0.359382 -4.641610e-06 9.275750e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 85 1163 - OD2_Lyso_10 CB_Lyso_148 1 3.207627e-02 1.173060e-04 ; 0.392515 2.192742e+00 1.636711e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1164 - OD2_Lyso_10 CG_Lyso_148 1 3.515946e-02 1.500138e-04 ; 0.402731 2.060124e+00 1.215744e-01 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1165 - OD2_Lyso_10 CD_Lyso_148 1 1.448005e-02 1.981707e-05 ; 0.333205 2.645092e+00 4.512590e-01 8.390000e-06 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 85 1166 - OD2_Lyso_10 NE_Lyso_148 1 2.493824e-03 5.795402e-07 ; 0.247953 2.682799e+00 4.910669e-01 1.882250e-05 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1167 - OD2_Lyso_10 CZ_Lyso_148 1 5.871888e-03 3.217786e-06 ; 0.286064 2.678788e+00 4.866713e-01 6.355275e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1168 - OD2_Lyso_10 NH1_Lyso_148 1 1.454680e-03 2.326201e-07 ; 0.232977 2.274194e+00 2.498423e-01 1.525040e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1169 - OD2_Lyso_10 NH2_Lyso_148 1 1.454680e-03 2.326201e-07 ; 0.232977 2.274194e+00 2.498423e-01 1.525040e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1170 - OD2_Lyso_10 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1172 - OD2_Lyso_10 N_Lyso_149 1 0.000000e+00 8.690012e-07 ; 0.312549 -8.690012e-07 2.925000e-07 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 85 1173 - OD2_Lyso_10 CA_Lyso_149 1 0.000000e+00 4.827624e-06 ; 0.360560 -4.827624e-06 6.393500e-05 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 85 1174 - OD2_Lyso_10 CB_Lyso_149 1 6.304551e-03 4.586001e-05 ; 0.440180 2.166777e-01 1.949292e-03 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 85 1175 - OD2_Lyso_10 CG1_Lyso_149 1 0.000000e+00 1.277002e-06 ; 0.322737 -1.277002e-06 8.630750e-04 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 85 1176 - OD2_Lyso_10 CG2_Lyso_149 1 2.114168e-02 4.779786e-05 ; 0.362280 2.337816e+00 2.265850e-01 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 85 1177 - OD2_Lyso_10 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1179 - OD2_Lyso_10 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1187 - OD2_Lyso_10 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1194 - OD2_Lyso_10 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1201 - OD2_Lyso_10 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1206 - OD2_Lyso_10 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1217 - OD2_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1224 - OD2_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1228 - OD2_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1235 - OD2_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1249 - OD2_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1254 - OD2_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1255 - OD2_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1257 - OD2_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1262 - OD2_Lyso_10 CD1_Lyso_161 1 1.522094e-02 4.728743e-05 ; 0.381989 1.224834e+00 4.688113e-02 3.008680e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1267 - OD2_Lyso_10 CD2_Lyso_161 1 1.522094e-02 4.728743e-05 ; 0.381989 1.224834e+00 4.688113e-02 3.008680e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1268 - OD2_Lyso_10 CE1_Lyso_161 1 6.447563e-03 4.220967e-06 ; 0.294670 2.462177e+00 4.485222e-01 1.796225e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1269 - OD2_Lyso_10 CE2_Lyso_161 1 6.447563e-03 4.220967e-06 ; 0.294670 2.462177e+00 4.485222e-01 1.796225e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1270 - OD2_Lyso_10 CZ_Lyso_161 1 1.116333e-02 1.051631e-05 ; 0.313097 2.962539e+00 9.194415e-01 1.031350e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 85 1271 - OD2_Lyso_10 OH_Lyso_161 1 2.126718e-03 3.807400e-07 ; 0.237403 2.969828e+00 9.345915e-01 2.359775e-04 0.001403 0.001199 2.941733e-07 0.414081 True md_ensemble 85 1272 - OD2_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 85 1274 - OD2_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1283 - OD2_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 85 1284 - C_Lyso_10 CG_Lyso_11 1 0.000000e+00 3.675775e-06 ; 0.352462 -3.675775e-06 1.000000e+00 9.994057e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 86 91 - C_Lyso_10 CD_Lyso_11 1 8.346237e-04 2.002990e-06 ; 0.365902 8.694462e-02 7.507963e-01 1.384436e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 86 92 - C_Lyso_10 OE1_Lyso_11 1 1.093206e-03 2.261989e-06 ; 0.356970 1.320850e-01 2.109900e-01 1.617340e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 86 93 - C_Lyso_10 OE2_Lyso_11 1 1.093206e-03 2.261989e-06 ; 0.356970 1.320850e-01 2.109900e-01 1.617340e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 86 94 - C_Lyso_10 O_Lyso_11 1 0.000000e+00 1.020538e-05 ; 0.383768 -1.020538e-05 7.198490e-01 8.828470e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 86 96 - C_Lyso_10 N_Lyso_12 1 0.000000e+00 4.961861e-06 ; 0.361385 -4.961861e-06 9.924647e-01 9.324785e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 86 97 - C_Lyso_10 CA_Lyso_12 1 0.000000e+00 1.374723e-05 ; 0.393415 -1.374723e-05 5.688393e-01 5.072970e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 86 98 - C_Lyso_10 CG_Lyso_144 1 0.000000e+00 4.021336e-06 ; 0.355111 -4.021336e-06 3.016750e-05 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 86 1132 - C_Lyso_10 ND2_Lyso_144 1 0.000000e+00 3.285876e-06 ; 0.349184 -3.285876e-06 2.016350e-04 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 86 1134 - C_Lyso_10 CA_Lyso_145 1 3.846767e-02 5.484708e-04 ; 0.492428 6.744942e-01 5.440680e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 86 1138 - C_Lyso_10 CB_Lyso_145 1 6.022310e-02 5.084953e-04 ; 0.451254 1.783114e+00 6.533075e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 86 1139 - C_Lyso_10 CG_Lyso_145 1 6.529297e-02 5.533043e-04 ; 0.451526 1.926233e+00 9.004764e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 86 1140 - C_Lyso_10 CD_Lyso_145 1 7.282310e-02 4.850623e-04 ; 0.433765 2.733259e+00 5.498879e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 86 1141 - C_Lyso_10 NE_Lyso_145 1 2.326841e-02 1.001116e-04 ; 0.403292 1.352038e+00 2.485295e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 86 1142 - C_Lyso_10 CZ_Lyso_145 1 4.445330e-02 2.296889e-04 ; 0.415789 2.150840e+00 1.489953e-01 5.629500e-05 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 86 1143 - C_Lyso_10 NH1_Lyso_145 1 2.683264e-02 8.898597e-05 ; 0.386168 2.022764e+00 1.118059e-01 6.848500e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 86 1144 - C_Lyso_10 NH2_Lyso_145 1 2.683264e-02 8.898597e-05 ; 0.386168 2.022764e+00 1.118059e-01 6.848500e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 86 1145 - C_Lyso_10 CZ_Lyso_148 1 0.000000e+00 2.784560e-06 ; 0.344400 -2.784560e-06 7.410075e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 86 1168 - C_Lyso_10 NH1_Lyso_148 1 3.274509e-02 1.202649e-04 ; 0.392795 2.228914e+00 1.774977e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 86 1169 - C_Lyso_10 NH2_Lyso_148 1 3.274509e-02 1.202649e-04 ; 0.392795 2.228914e+00 1.774977e-01 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 86 1170 - O_Lyso_10 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 87 - O_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.276627e-05 ; 0.390996 -1.276627e-05 9.999983e-01 9.999032e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 87 90 - O_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.141711e-06 ; 0.336948 -2.141711e-06 8.582428e-01 6.461946e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 87 91 - O_Lyso_10 CD_Lyso_11 1 5.328137e-04 5.577417e-07 ; 0.318647 1.272499e-01 5.062680e-01 4.263360e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 87 92 - O_Lyso_10 OE1_Lyso_11 1 4.714369e-04 5.429418e-07 ; 0.323759 1.023373e-01 5.482806e-01 7.494839e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 87 93 - O_Lyso_10 OE2_Lyso_11 1 4.714369e-04 5.429418e-07 ; 0.323759 1.023373e-01 5.482806e-01 7.494839e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 87 94 - O_Lyso_10 C_Lyso_11 1 0.000000e+00 3.520935e-06 ; 0.351200 -3.520935e-06 9.998985e-01 9.772981e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 87 95 - O_Lyso_10 O_Lyso_11 1 0.000000e+00 2.633434e-05 ; 0.415314 -2.633434e-05 9.815551e-01 8.517451e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 87 96 - O_Lyso_10 N_Lyso_12 1 0.000000e+00 7.209546e-06 ; 0.372814 -7.209546e-06 2.955786e-01 5.772059e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 87 97 - O_Lyso_10 CA_Lyso_12 1 0.000000e+00 2.493502e-05 ; 0.413429 -2.493502e-05 1.072813e-02 2.929972e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 87 98 - O_Lyso_10 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 100 - O_Lyso_10 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 108 - O_Lyso_10 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 119 - O_Lyso_10 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 127 - O_Lyso_10 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 136 - O_Lyso_10 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 144 - O_Lyso_10 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 156 - O_Lyso_10 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 165 - O_Lyso_10 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 170 - O_Lyso_10 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 171 - O_Lyso_10 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 173 - O_Lyso_10 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 180 - O_Lyso_10 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 186 - O_Lyso_10 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 187 - O_Lyso_10 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 189 - O_Lyso_10 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 193 - O_Lyso_10 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 205 - O_Lyso_10 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 217 - O_Lyso_10 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 224 - O_Lyso_10 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 232 - O_Lyso_10 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 236 - O_Lyso_10 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 244 - O_Lyso_10 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 248 - O_Lyso_10 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 258 - O_Lyso_10 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 266 - O_Lyso_10 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 274 - O_Lyso_10 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 281 - O_Lyso_10 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 290 - O_Lyso_10 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 296 - O_Lyso_10 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 303 - O_Lyso_10 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 309 - O_Lyso_10 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 317 - O_Lyso_10 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 322 - O_Lyso_10 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 325 - O_Lyso_10 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 330 - O_Lyso_10 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 335 - O_Lyso_10 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 344 - O_Lyso_10 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 350 - O_Lyso_10 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 356 - O_Lyso_10 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 357 - O_Lyso_10 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 359 - O_Lyso_10 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 367 - O_Lyso_10 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 372 - O_Lyso_10 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 373 - O_Lyso_10 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 375 - O_Lyso_10 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 384 - O_Lyso_10 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 389 - O_Lyso_10 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 397 - O_Lyso_10 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 401 - O_Lyso_10 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 412 - O_Lyso_10 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 417 - O_Lyso_10 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 420 - O_Lyso_10 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 427 - O_Lyso_10 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 432 - O_Lyso_10 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 435 - O_Lyso_10 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 439 - O_Lyso_10 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 446 - O_Lyso_10 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 454 - O_Lyso_10 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 461 - O_Lyso_10 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 470 - O_Lyso_10 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 475 - O_Lyso_10 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 476 - O_Lyso_10 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 478 - O_Lyso_10 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 484 - O_Lyso_10 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 485 - O_Lyso_10 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 487 - O_Lyso_10 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 492 - O_Lyso_10 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 498 - O_Lyso_10 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 499 - O_Lyso_10 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 501 - O_Lyso_10 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 510 - O_Lyso_10 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 518 - O_Lyso_10 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 529 - O_Lyso_10 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 534 - O_Lyso_10 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 537 - O_Lyso_10 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 543 - O_Lyso_10 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 546 - O_Lyso_10 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 551 - O_Lyso_10 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 552 - O_Lyso_10 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 554 - O_Lyso_10 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 561 - O_Lyso_10 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 566 - O_Lyso_10 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 567 - O_Lyso_10 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 569 - O_Lyso_10 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 574 - O_Lyso_10 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 579 - O_Lyso_10 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 586 - O_Lyso_10 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 597 - O_Lyso_10 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 601 - O_Lyso_10 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 609 - O_Lyso_10 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 617 - O_Lyso_10 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 628 - O_Lyso_10 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 633 - O_Lyso_10 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 636 - O_Lyso_10 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 641 - O_Lyso_10 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 650 - O_Lyso_10 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 658 - O_Lyso_10 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 667 - O_Lyso_10 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 674 - O_Lyso_10 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 681 - O_Lyso_10 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 693 - O_Lyso_10 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 698 - O_Lyso_10 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 699 - O_Lyso_10 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 701 - O_Lyso_10 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 707 - O_Lyso_10 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 715 - O_Lyso_10 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 720 - O_Lyso_10 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 721 - O_Lyso_10 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 723 - O_Lyso_10 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 728 - O_Lyso_10 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 735 - O_Lyso_10 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 746 - O_Lyso_10 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 757 - O_Lyso_10 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 762 - O_Lyso_10 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 767 - O_Lyso_10 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 772 - O_Lyso_10 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 780 - O_Lyso_10 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 785 - O_Lyso_10 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 788 - O_Lyso_10 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 796 - O_Lyso_10 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 803 - O_Lyso_10 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 814 - O_Lyso_10 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 820 - O_Lyso_10 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 823 - O_Lyso_10 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 831 - O_Lyso_10 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 835 - O_Lyso_10 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 841 - O_Lyso_10 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 842 - O_Lyso_10 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 844 - O_Lyso_10 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 851 - O_Lyso_10 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 855 - O_Lyso_10 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 862 - O_Lyso_10 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 867 - O_Lyso_10 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 871 - O_Lyso_10 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 882 - O_Lyso_10 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 889 - O_Lyso_10 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 894 - O_Lyso_10 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 897 - O_Lyso_10 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 903 - O_Lyso_10 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 911 - O_Lyso_10 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 922 - O_Lyso_10 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 930 - O_Lyso_10 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 938 - O_Lyso_10 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 944 - O_Lyso_10 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 947 - O_Lyso_10 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 953 - O_Lyso_10 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 956 - O_Lyso_10 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 965 - O_Lyso_10 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 976 - O_Lyso_10 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 990 - O_Lyso_10 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 995 - O_Lyso_10 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 996 - O_Lyso_10 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 998 - O_Lyso_10 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1004 - O_Lyso_10 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1005 - O_Lyso_10 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1007 - O_Lyso_10 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1012 - O_Lyso_10 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1017 - O_Lyso_10 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1024 - O_Lyso_10 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1029 - O_Lyso_10 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1032 - O_Lyso_10 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1040 - O_Lyso_10 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1045 - O_Lyso_10 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1054 - O_Lyso_10 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1060 - O_Lyso_10 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1071 - O_Lyso_10 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1085 - O_Lyso_10 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1097 - O_Lyso_10 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1102 - O_Lyso_10 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1105 - O_Lyso_10 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1111 - O_Lyso_10 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1114 - O_Lyso_10 CG2_Lyso_142 1 0.000000e+00 2.699755e-06 ; 0.343513 -2.699755e-06 5.707500e-06 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 87 1119 - O_Lyso_10 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1121 - O_Lyso_10 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1128 - O_Lyso_10 CG_Lyso_144 1 0.000000e+00 1.085770e-06 ; 0.318404 -1.085770e-06 1.460875e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 87 1132 - O_Lyso_10 OD1_Lyso_144 1 8.997247e-03 3.694303e-05 ; 0.400163 5.478060e-01 4.095405e-03 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 87 1133 - O_Lyso_10 ND2_Lyso_144 1 0.000000e+00 8.357977e-07 ; 0.311536 -8.357977e-07 1.112360e-03 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 87 1134 - O_Lyso_10 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1136 - O_Lyso_10 CA_Lyso_145 1 1.602901e-02 1.256766e-04 ; 0.445716 5.110917e-01 3.771795e-03 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 87 1138 - O_Lyso_10 CB_Lyso_145 1 2.689543e-02 1.038584e-04 ; 0.396090 1.741226e+00 5.947454e-02 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 87 1139 - O_Lyso_10 CG_Lyso_145 1 2.503407e-02 1.025001e-04 ; 0.399974 1.528547e+00 3.691861e-02 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 87 1140 - O_Lyso_10 CD_Lyso_145 1 2.455173e-02 6.354841e-05 ; 0.370542 2.371371e+00 2.442889e-01 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 87 1141 - O_Lyso_10 NE_Lyso_145 1 7.222012e-03 1.674804e-05 ; 0.363818 7.785606e-01 6.870412e-03 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 87 1142 - O_Lyso_10 CZ_Lyso_145 1 1.333153e-02 3.264298e-05 ; 0.367129 1.361163e+00 2.536667e-02 6.583500e-05 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 87 1143 - O_Lyso_10 NH1_Lyso_145 1 7.507274e-03 8.654362e-06 ; 0.323811 1.628057e+00 4.614640e-02 8.174250e-05 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 87 1144 - O_Lyso_10 NH2_Lyso_145 1 7.507274e-03 8.654362e-06 ; 0.323811 1.628057e+00 4.614640e-02 8.174250e-05 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 87 1145 - O_Lyso_10 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1147 - O_Lyso_10 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1152 - O_Lyso_10 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1161 - O_Lyso_10 CZ_Lyso_148 1 0.000000e+00 1.043473e-06 ; 0.317351 -1.043473e-06 2.060750e-04 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 87 1168 - O_Lyso_10 NH1_Lyso_148 1 1.322410e-02 2.512713e-05 ; 0.351935 1.739920e+00 5.930058e-02 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 87 1169 - O_Lyso_10 NH2_Lyso_148 1 1.322410e-02 2.512713e-05 ; 0.351935 1.739920e+00 5.930058e-02 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 87 1170 - O_Lyso_10 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1172 - O_Lyso_10 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1179 - O_Lyso_10 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1187 - O_Lyso_10 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1194 - O_Lyso_10 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1201 - O_Lyso_10 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1206 - O_Lyso_10 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1217 - O_Lyso_10 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1224 - O_Lyso_10 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1228 - O_Lyso_10 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1235 - O_Lyso_10 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1249 - O_Lyso_10 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1254 - O_Lyso_10 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1255 - O_Lyso_10 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1257 - O_Lyso_10 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1262 - O_Lyso_10 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 87 1274 - O_Lyso_10 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1283 - O_Lyso_10 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 87 1284 - N_Lyso_11 CD_Lyso_11 1 0.000000e+00 2.676913e-06 ; 0.343270 -2.676913e-06 9.694817e-01 6.821975e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 88 92 - N_Lyso_11 OE1_Lyso_11 1 6.724083e-04 1.023884e-06 ; 0.339185 1.103965e-01 2.871081e-01 3.355403e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 88 93 - N_Lyso_11 OE2_Lyso_11 1 6.724083e-04 1.023884e-06 ; 0.339185 1.103965e-01 2.871081e-01 3.355403e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 88 94 - N_Lyso_11 CA_Lyso_12 1 0.000000e+00 2.687678e-06 ; 0.343385 -2.687678e-06 9.981180e-01 9.643912e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 88 98 - N_Lyso_11 C_Lyso_12 1 0.000000e+00 7.853364e-07 ; 0.309924 -7.853364e-07 1.443660e-03 3.099269e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 88 99 - N_Lyso_11 O_Lyso_12 1 0.000000e+00 3.533236e-07 ; 0.289966 -3.533236e-07 6.977100e-04 2.760673e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 88 100 - N_Lyso_11 CA_Lyso_29 1 0.000000e+00 1.771681e-05 ; 0.401821 -1.771681e-05 1.925000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 88 238 - N_Lyso_11 CB_Lyso_29 1 0.000000e+00 1.515875e-05 ; 0.396633 -1.515875e-05 1.795000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 88 239 - N_Lyso_11 CG1_Lyso_29 1 0.000000e+00 6.900212e-06 ; 0.371454 -6.900212e-06 4.077500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 88 240 - N_Lyso_11 CG2_Lyso_29 1 2.340161e-03 1.588890e-05 ; 0.435152 8.616637e-02 7.184050e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 88 241 - N_Lyso_11 CG_Lyso_145 1 0.000000e+00 6.461487e-06 ; 0.369426 -6.461487e-06 7.337500e-06 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 88 1140 - N_Lyso_11 CD_Lyso_145 1 2.870676e-02 2.016852e-04 ; 0.437638 1.021490e+00 1.184469e-02 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 88 1141 - N_Lyso_11 NE_Lyso_145 1 0.000000e+00 1.007979e-06 ; 0.316437 -1.007979e-06 4.326025e-04 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 88 1142 - N_Lyso_11 CZ_Lyso_145 1 1.603807e-02 5.814420e-05 ; 0.391946 1.105955e+00 1.431421e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 88 1143 - N_Lyso_11 NH1_Lyso_145 1 1.054753e-02 2.368868e-05 ; 0.361880 1.174087e+00 1.667659e-02 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 88 1144 - N_Lyso_11 NH2_Lyso_145 1 1.054753e-02 2.368868e-05 ; 0.361880 1.174087e+00 1.667659e-02 0.000000e+00 0.001403 0.001199 8.752940e-07 0.453469 True md_ensemble 88 1145 - CA_Lyso_11 OE1_Lyso_11 1 0.000000e+00 5.520005e-07 ; 0.300950 -5.520005e-07 9.946450e-01 9.793848e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 89 93 - CA_Lyso_11 OE2_Lyso_11 1 0.000000e+00 5.520005e-07 ; 0.300950 -5.520005e-07 9.946450e-01 9.793848e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 89 94 - CA_Lyso_11 C_Lyso_12 1 0.000000e+00 1.263833e-05 ; 0.390668 -1.263833e-05 9.999954e-01 9.999817e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 99 - CA_Lyso_11 O_Lyso_12 1 0.000000e+00 3.907518e-06 ; 0.354262 -3.907518e-06 9.924048e-01 6.573074e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 89 100 - CA_Lyso_11 N_Lyso_13 1 0.000000e+00 1.132583e-04 ; 0.469000 -1.132583e-04 2.397937e-02 3.613875e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 89 101 - CA_Lyso_11 CA_Lyso_13 1 0.000000e+00 8.261851e-04 ; 0.553465 -8.261851e-04 2.902487e-02 3.585611e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 89 102 - CA_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.346669e-05 ; 0.411343 -2.346669e-05 2.989000e-04 1.519413e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 89 112 - CA_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.005360e-05 ; 0.383289 -1.005360e-05 2.393985e-03 1.086423e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 89 113 - CA_Lyso_11 NE_Lyso_14 1 0.000000e+00 1.206389e-04 ; 0.471473 -1.206389e-04 7.046845e-03 3.620102e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 89 114 - CA_Lyso_11 CZ_Lyso_14 1 6.203968e-03 6.381688e-05 ; 0.466349 1.507799e-01 1.244390e-01 6.631575e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 115 - CA_Lyso_11 NH1_Lyso_14 1 2.979687e-03 1.347641e-05 ; 0.406662 1.647051e-01 2.086528e-01 8.481757e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 89 116 - CA_Lyso_11 NH2_Lyso_14 1 2.979687e-03 1.347641e-05 ; 0.406662 1.647051e-01 2.086528e-01 8.481757e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 89 117 - CA_Lyso_11 CE1_Lyso_18 1 0.000000e+00 2.080306e-05 ; 0.407234 -2.080306e-05 2.651500e-05 4.665750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 151 - CA_Lyso_11 CE2_Lyso_18 1 0.000000e+00 2.080306e-05 ; 0.407234 -2.080306e-05 2.651500e-05 4.665750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 152 - CA_Lyso_11 CZ_Lyso_18 1 0.000000e+00 1.588385e-05 ; 0.398180 -1.588385e-05 3.203900e-04 5.221500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 153 - CA_Lyso_11 OH_Lyso_18 1 4.658120e-03 3.651313e-05 ; 0.445697 1.485635e-01 2.417213e-02 2.687250e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 89 154 - CA_Lyso_11 C_Lyso_28 1 0.000000e+00 2.497286e-05 ; 0.413481 -2.497286e-05 3.207500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 235 - CA_Lyso_11 O_Lyso_28 1 0.000000e+00 5.191880e-06 ; 0.362752 -5.191880e-06 2.575475e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 89 236 - CA_Lyso_11 CA_Lyso_29 1 1.486189e-02 2.275154e-04 ; 0.498298 2.427042e-01 1.507769e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 89 238 - CA_Lyso_11 CB_Lyso_29 1 2.930180e-02 7.580477e-04 ; 0.543835 2.831600e-01 3.311199e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 89 239 - CA_Lyso_11 CG1_Lyso_29 1 1.229295e-02 1.768768e-04 ; 0.493177 2.135903e-01 8.559873e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 89 240 - CA_Lyso_11 CG2_Lyso_29 1 1.183768e-02 1.105221e-04 ; 0.458878 3.169742e-01 6.390670e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 89 241 - CA_Lyso_11 CD_Lyso_29 1 8.966925e-03 8.626425e-05 ; 0.461174 2.330216e-01 1.249008e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 89 242 - CA_Lyso_11 C_Lyso_29 1 8.496905e-03 8.667032e-05 ; 0.465695 2.082529e-01 7.716016e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 243 - CA_Lyso_11 N_Lyso_30 1 6.462402e-03 5.071514e-05 ; 0.445783 2.058687e-01 7.366453e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 89 245 - CA_Lyso_11 CA_Lyso_30 1 1.022949e-02 1.200980e-04 ; 0.476739 2.178271e-01 9.294961e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 89 246 - CA_Lyso_11 C_Lyso_30 1 0.000000e+00 2.686102e-05 ; 0.416000 -2.686102e-05 1.232500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 89 247 - CA_Lyso_11 CE1_Lyso_104 1 0.000000e+00 3.073083e-05 ; 0.420692 -3.073083e-05 1.325000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 89 810 - CA_Lyso_11 CE2_Lyso_104 1 0.000000e+00 3.073083e-05 ; 0.420692 -3.073083e-05 1.325000e-07 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 89 811 - CA_Lyso_11 CB_Lyso_145 1 0.000000e+00 5.398048e-05 ; 0.440913 -5.398048e-05 1.105500e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 89 1139 - CA_Lyso_11 CG_Lyso_145 1 0.000000e+00 4.304416e-05 ; 0.432673 -4.304416e-05 1.116150e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 89 1140 - CA_Lyso_11 CD_Lyso_145 1 1.450690e-01 2.775550e-03 ; 0.517165 1.895572e+00 8.406551e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 89 1141 - CA_Lyso_11 NE_Lyso_145 1 2.494760e-02 2.595038e-04 ; 0.467218 5.995890e-01 4.599578e-03 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 89 1142 - CA_Lyso_11 CZ_Lyso_145 1 8.235036e-02 8.306732e-04 ; 0.464830 2.040989e+00 1.164691e-01 1.583500e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 89 1143 - CA_Lyso_11 NH1_Lyso_145 1 4.475656e-02 2.251753e-04 ; 0.413946 2.223990e+00 1.755489e-01 1.305050e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 89 1144 - CA_Lyso_11 NH2_Lyso_145 1 4.475656e-02 2.251753e-04 ; 0.413946 2.223990e+00 1.755489e-01 1.305050e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 89 1145 - CB_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.169523e-05 ; 0.388151 -1.169523e-05 1.000000e+00 9.999901e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 90 98 - CB_Lyso_11 C_Lyso_12 1 0.000000e+00 4.350981e-06 ; 0.357450 -4.350981e-06 9.203509e-01 4.697324e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 99 - CB_Lyso_11 O_Lyso_12 1 0.000000e+00 1.004540e-06 ; 0.316347 -1.004540e-06 8.390503e-01 2.830891e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 90 100 - CB_Lyso_11 N_Lyso_13 1 0.000000e+00 3.734268e-06 ; 0.352926 -3.734268e-06 9.480875e-04 1.602832e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 90 101 - CB_Lyso_11 CA_Lyso_13 1 0.000000e+00 4.818622e-04 ; 0.529148 -4.818622e-04 7.470895e-03 1.646103e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 90 102 - CB_Lyso_11 CG_Lyso_14 1 0.000000e+00 1.564091e-05 ; 0.397669 -1.564091e-05 7.606500e-05 1.236626e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 90 112 - CB_Lyso_11 CD_Lyso_14 1 0.000000e+00 6.600799e-06 ; 0.370083 -6.600799e-06 1.590167e-03 1.106149e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 90 113 - CB_Lyso_11 NE_Lyso_14 1 0.000000e+00 3.692142e-06 ; 0.352593 -3.692142e-06 3.930698e-03 4.045887e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 90 114 - CB_Lyso_11 CZ_Lyso_14 1 2.728284e-03 1.541274e-05 ; 0.422019 1.207367e-01 8.681608e-02 8.298055e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 115 - CB_Lyso_11 NH1_Lyso_14 1 1.208087e-03 2.478284e-06 ; 0.356458 1.472262e-01 1.541462e-01 8.802465e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 90 116 - CB_Lyso_11 NH2_Lyso_14 1 1.208087e-03 2.478284e-06 ; 0.356458 1.472262e-01 1.541462e-01 8.802465e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 90 117 - CB_Lyso_11 CE1_Lyso_18 1 0.000000e+00 1.293936e-05 ; 0.391435 -1.293936e-05 1.362500e-06 1.249250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 151 - CB_Lyso_11 CE2_Lyso_18 1 0.000000e+00 1.293936e-05 ; 0.391435 -1.293936e-05 1.362500e-06 1.249250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 152 - CB_Lyso_11 CZ_Lyso_18 1 0.000000e+00 7.269084e-06 ; 0.373070 -7.269084e-06 5.067375e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 153 - CB_Lyso_11 OH_Lyso_18 1 3.405418e-03 1.566798e-05 ; 0.407825 1.850409e-01 4.913233e-02 4.737225e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 90 154 - CB_Lyso_11 O_Lyso_28 1 1.301310e-03 5.431837e-06 ; 0.401262 7.793896e-02 6.121935e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 90 236 - CB_Lyso_11 CA_Lyso_29 1 6.026749e-03 2.936117e-05 ; 0.411732 3.092665e-01 5.501163e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 90 238 - CB_Lyso_11 CB_Lyso_29 1 1.097487e-02 9.375531e-05 ; 0.452133 3.211758e-01 6.934719e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 90 239 - CB_Lyso_11 CG1_Lyso_29 1 7.000573e-03 4.360272e-05 ; 0.428940 2.809918e-01 3.174491e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 90 240 - CB_Lyso_11 CG2_Lyso_29 1 2.314794e-03 4.038059e-06 ; 0.346958 3.317357e-01 8.515461e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 90 241 - CB_Lyso_11 CD_Lyso_29 1 4.069909e-03 1.573319e-05 ; 0.396161 2.632041e-01 2.246242e-01 1.860450e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 90 242 - CB_Lyso_11 C_Lyso_29 1 1.563463e-03 2.620073e-06 ; 0.344644 2.332395e-01 1.254311e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 243 - CB_Lyso_11 O_Lyso_29 1 1.738822e-03 3.579952e-06 ; 0.356673 2.111413e-01 8.161787e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 90 244 - CB_Lyso_11 N_Lyso_30 1 1.298894e-03 1.835352e-06 ; 0.334984 2.298096e-01 1.173382e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 90 245 - CB_Lyso_11 CA_Lyso_30 1 2.125543e-03 4.894674e-06 ; 0.363392 2.307576e-01 1.195213e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 90 246 - CB_Lyso_11 C_Lyso_30 1 4.473385e-03 4.220001e-05 ; 0.459670 1.185496e-01 1.348485e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 247 - CB_Lyso_11 O_Lyso_30 1 0.000000e+00 3.374913e-06 ; 0.349963 -3.374913e-06 1.557500e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 90 248 - CB_Lyso_11 CE1_Lyso_67 1 0.000000e+00 9.363379e-06 ; 0.381024 -9.363379e-06 5.693750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 525 - CB_Lyso_11 CE2_Lyso_67 1 0.000000e+00 9.363379e-06 ; 0.381024 -9.363379e-06 5.693750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 526 - CB_Lyso_11 CZ_Lyso_67 1 0.000000e+00 1.508568e-05 ; 0.396473 -1.508568e-05 1.450000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 90 527 - CB_Lyso_11 CB_Lyso_104 1 0.000000e+00 2.524148e-05 ; 0.413850 -2.524148e-05 1.675750e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 90 806 - CB_Lyso_11 CE1_Lyso_104 1 4.322900e-02 3.643960e-04 ; 0.451128 1.282085e+00 2.124539e-02 6.101250e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 90 810 - CB_Lyso_11 CE2_Lyso_104 1 4.322900e-02 3.643960e-04 ; 0.451128 1.282085e+00 2.124539e-02 6.101250e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 90 811 - CB_Lyso_11 CZ_Lyso_104 1 1.247396e-02 1.131809e-04 ; 0.456697 3.436970e-01 2.591527e-03 2.201650e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 90 812 - CB_Lyso_11 CG_Lyso_145 1 0.000000e+00 2.917672e-05 ; 0.418877 -2.917672e-05 3.017500e-06 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 90 1140 - CB_Lyso_11 CD_Lyso_145 1 8.578819e-02 1.127905e-03 ; 0.485819 1.631257e+00 4.647869e-02 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 90 1141 - CB_Lyso_11 NE_Lyso_145 1 2.309449e-02 1.611760e-04 ; 0.437152 8.272875e-01 7.663517e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 90 1142 - CB_Lyso_11 CZ_Lyso_145 1 5.018335e-02 2.790779e-04 ; 0.420915 2.255973e+00 1.885993e-01 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 90 1143 - CB_Lyso_11 NH1_Lyso_145 1 2.400381e-02 6.000992e-05 ; 0.368404 2.400366e+00 2.606967e-01 2.496800e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 90 1144 - CB_Lyso_11 NH2_Lyso_145 1 2.400381e-02 6.000992e-05 ; 0.368404 2.400366e+00 2.606967e-01 2.496800e-04 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 90 1145 - CG_Lyso_11 O_Lyso_11 1 0.000000e+00 4.509304e-06 ; 0.358516 -4.509304e-06 9.856520e-01 9.663822e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 91 96 - CG_Lyso_11 N_Lyso_12 1 0.000000e+00 1.911505e-05 ; 0.404372 -1.911505e-05 9.927283e-01 9.891493e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 97 - CG_Lyso_11 CA_Lyso_12 1 0.000000e+00 3.858830e-05 ; 0.428750 -3.858830e-05 2.201222e-01 5.514727e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 91 98 - CG_Lyso_11 C_Lyso_12 1 0.000000e+00 2.339544e-05 ; 0.411239 -2.339544e-05 1.124592e-01 1.967806e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 99 - CG_Lyso_11 O_Lyso_12 1 0.000000e+00 9.399436e-06 ; 0.381146 -9.399436e-06 1.279556e-01 1.650612e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 91 100 - CG_Lyso_11 N_Lyso_13 1 0.000000e+00 9.189051e-06 ; 0.380428 -9.189051e-06 9.700000e-07 5.412075e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 101 - CG_Lyso_11 CA_Lyso_13 1 0.000000e+00 4.706339e-05 ; 0.435903 -4.706339e-05 1.223025e-04 8.081939e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 91 102 - CG_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.158998e-05 ; 0.387859 -1.158998e-05 7.290550e-04 1.587004e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 91 113 - CG_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.474308e-06 ; 0.358284 -4.474308e-06 1.198027e-03 5.034357e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 114 - CG_Lyso_11 CZ_Lyso_14 1 2.513818e-03 1.494448e-05 ; 0.425622 1.057127e-01 6.880062e-02 8.807377e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 115 - CG_Lyso_11 NH1_Lyso_14 1 7.192998e-04 1.097723e-06 ; 0.339310 1.178331e-01 9.546138e-02 9.654387e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 116 - CG_Lyso_11 NH2_Lyso_14 1 7.192998e-04 1.097723e-06 ; 0.339310 1.178331e-01 9.546138e-02 9.654387e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 117 - CG_Lyso_11 CZ_Lyso_18 1 0.000000e+00 8.843204e-06 ; 0.379214 -8.843204e-06 9.799500e-05 3.770450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 153 - CG_Lyso_11 OH_Lyso_18 1 2.528162e-03 1.448784e-05 ; 0.423025 1.102925e-01 1.216838e-02 1.424985e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 91 154 - CG_Lyso_11 CB_Lyso_21 1 0.000000e+00 8.473666e-05 ; 0.457797 -8.473666e-05 2.250000e-08 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 91 176 - CG_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.718716e-05 ; 0.400806 -1.718716e-05 5.201250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 91 178 - CG_Lyso_11 C_Lyso_28 1 0.000000e+00 1.117564e-05 ; 0.386684 -1.117564e-05 8.587500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 235 - CG_Lyso_11 O_Lyso_28 1 0.000000e+00 2.602015e-06 ; 0.342459 -2.602015e-06 1.965275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 91 236 - CG_Lyso_11 N_Lyso_29 1 0.000000e+00 5.945227e-06 ; 0.366872 -5.945227e-06 2.271500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 237 - CG_Lyso_11 CA_Lyso_29 1 9.899563e-03 8.569831e-05 ; 0.453133 2.858906e-01 3.491762e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 91 238 - CG_Lyso_11 CB_Lyso_29 1 1.472429e-02 1.786659e-04 ; 0.479367 3.033659e-01 4.904830e-01 2.500775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 91 239 - CG_Lyso_11 CG1_Lyso_29 1 9.527865e-03 1.077145e-04 ; 0.473747 2.106963e-01 8.091468e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 91 240 - CG_Lyso_11 CG2_Lyso_29 1 3.063906e-03 7.213698e-06 ; 0.364737 3.253366e-01 7.519129e-01 9.967500e-06 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 91 241 - CG_Lyso_11 CD_Lyso_29 1 5.723277e-03 4.026903e-05 ; 0.437745 2.033567e-01 7.015262e-02 2.497900e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 91 242 - CG_Lyso_11 C_Lyso_29 1 2.408987e-03 6.057633e-06 ; 0.368761 2.395003e-01 1.416699e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 243 - CG_Lyso_11 O_Lyso_29 1 1.640479e-03 3.122384e-06 ; 0.352035 2.154742e-01 8.879255e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 91 244 - CG_Lyso_11 N_Lyso_30 1 2.021087e-03 4.334330e-06 ; 0.359106 2.356070e-01 1.313405e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 91 245 - CG_Lyso_11 CA_Lyso_30 1 1.983473e-03 4.053995e-06 ; 0.356240 2.426104e-01 1.505022e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 91 246 - CG_Lyso_11 C_Lyso_30 1 6.069435e-03 5.012147e-05 ; 0.449586 1.837438e-01 4.790855e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 247 - CG_Lyso_11 CE1_Lyso_67 1 0.000000e+00 7.139873e-06 ; 0.372513 -7.139873e-06 5.799050e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 525 - CG_Lyso_11 CE2_Lyso_67 1 0.000000e+00 7.139873e-06 ; 0.372513 -7.139873e-06 5.799050e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 91 526 - CG_Lyso_11 CA_Lyso_104 1 0.000000e+00 4.320394e-05 ; 0.432806 -4.320394e-05 1.079075e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 91 805 - CG_Lyso_11 CB_Lyso_104 1 1.737389e-02 2.046171e-04 ; 0.476988 3.688008e-01 2.741570e-03 3.246925e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 91 806 - CG_Lyso_11 CG_Lyso_104 1 2.327048e-02 2.192457e-04 ; 0.459573 6.174754e-01 4.787777e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 807 - CG_Lyso_11 CD1_Lyso_104 1 2.638154e-02 1.070894e-04 ; 0.399400 1.624777e+00 4.580829e-02 3.380675e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 808 - CG_Lyso_11 CD2_Lyso_104 1 2.638154e-02 1.070894e-04 ; 0.399400 1.624777e+00 4.580829e-02 3.380675e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 809 - CG_Lyso_11 CE1_Lyso_104 1 1.530747e-02 3.352871e-05 ; 0.360373 1.747149e+00 6.118472e-02 1.217425e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 810 - CG_Lyso_11 CE2_Lyso_104 1 1.530747e-02 3.352871e-05 ; 0.360373 1.747149e+00 6.118472e-02 1.217425e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 811 - CG_Lyso_11 CZ_Lyso_104 1 3.639308e-02 1.838603e-04 ; 0.414233 1.800900e+00 6.798852e-02 1.198000e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 812 - CG_Lyso_11 C_Lyso_104 1 0.000000e+00 1.068228e-05 ; 0.385232 -1.068228e-05 1.184500e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 813 - CG_Lyso_11 CA_Lyso_105 1 0.000000e+00 3.856293e-05 ; 0.428727 -3.856293e-05 2.878625e-04 2.499225e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 91 816 - CG_Lyso_11 CG_Lyso_105 1 0.000000e+00 2.489299e-05 ; 0.413371 -2.489299e-05 1.950500e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 91 818 - CG_Lyso_11 CB_Lyso_145 1 0.000000e+00 1.758166e-05 ; 0.401564 -1.758166e-05 4.714975e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 91 1139 - CG_Lyso_11 CG_Lyso_145 1 5.122183e-02 7.648148e-04 ; 0.496231 8.576181e-01 8.202780e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 91 1140 - CG_Lyso_11 CD_Lyso_145 1 7.778181e-02 6.160604e-04 ; 0.446469 2.455121e+00 2.947478e-01 7.375000e-07 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 91 1141 - CG_Lyso_11 NE_Lyso_145 1 4.470529e-02 2.315319e-04 ; 0.415951 2.157978e+00 1.513989e-01 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 91 1142 - CG_Lyso_11 CZ_Lyso_145 1 3.298739e-02 1.066818e-04 ; 0.384554 2.550031e+00 8.447511e-01 2.778185e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 91 1143 - CG_Lyso_11 NH1_Lyso_145 1 1.001466e-02 1.093771e-05 ; 0.320909 2.292378e+00 7.951087e-01 4.659470e-03 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 91 1144 - CG_Lyso_11 NH2_Lyso_145 1 1.001466e-02 1.093771e-05 ; 0.320909 2.292378e+00 7.951087e-01 4.659470e-03 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 91 1145 - CD_Lyso_11 C_Lyso_11 1 0.000000e+00 9.567356e-07 ; 0.315064 -9.567356e-07 9.176529e-01 7.221356e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 95 - CD_Lyso_11 O_Lyso_11 1 0.000000e+00 2.645764e-07 ; 0.283060 -2.645764e-07 3.013310e-01 1.275967e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 92 96 - CD_Lyso_11 N_Lyso_12 1 0.000000e+00 1.194063e-05 ; 0.388823 -1.194063e-05 5.145519e-02 1.170285e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 92 97 - CD_Lyso_11 CA_Lyso_12 1 0.000000e+00 2.189355e-06 ; 0.337567 -2.189355e-06 4.867987e-03 2.622942e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 92 98 - CD_Lyso_11 O_Lyso_12 1 0.000000e+00 8.194529e-07 ; 0.311024 -8.194529e-07 8.734750e-05 3.024691e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 92 100 - CD_Lyso_11 NE_Lyso_14 1 0.000000e+00 2.046814e-06 ; 0.335678 -2.046814e-06 3.690000e-06 6.585405e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 92 114 - CD_Lyso_11 CZ_Lyso_14 1 1.562265e-03 6.104624e-06 ; 0.396872 9.995180e-02 6.787597e-02 9.718985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 115 - CD_Lyso_11 NH1_Lyso_14 1 4.410065e-04 4.419043e-07 ; 0.316335 1.100276e-01 9.116668e-02 1.073125e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 92 116 - CD_Lyso_11 NH2_Lyso_14 1 4.410065e-04 4.419043e-07 ; 0.316335 1.100276e-01 9.116668e-02 1.073125e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 92 117 - CD_Lyso_11 CE1_Lyso_18 1 0.000000e+00 4.036059e-06 ; 0.355219 -4.036059e-06 3.470000e-05 4.950475e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 151 - CD_Lyso_11 CE2_Lyso_18 1 0.000000e+00 4.036059e-06 ; 0.355219 -4.036059e-06 3.470000e-05 4.950475e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 152 - CD_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.382503e-06 ; 0.350028 -3.382503e-06 1.830125e-04 9.700275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 153 - CD_Lyso_11 CG_Lyso_20 1 0.000000e+00 3.713135e-06 ; 0.352759 -3.713135e-06 7.891250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 169 - CD_Lyso_11 OD1_Lyso_20 1 0.000000e+00 9.444714e-07 ; 0.314726 -9.444714e-07 8.888250e-05 8.847750e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 92 170 - CD_Lyso_11 OD2_Lyso_20 1 0.000000e+00 9.444714e-07 ; 0.314726 -9.444714e-07 8.888250e-05 8.847750e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 92 171 - CD_Lyso_11 CB_Lyso_21 1 0.000000e+00 1.874612e-05 ; 0.403716 -1.874612e-05 7.516250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 92 176 - CD_Lyso_11 OG1_Lyso_21 1 0.000000e+00 1.706587e-06 ; 0.330631 -1.706587e-06 5.117000e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 92 177 - CD_Lyso_11 CG2_Lyso_21 1 0.000000e+00 5.604899e-06 ; 0.365074 -5.604899e-06 3.933650e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 92 178 - CD_Lyso_11 CA_Lyso_29 1 7.509873e-03 8.734745e-05 ; 0.475996 1.614191e-01 3.103705e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 92 238 - CD_Lyso_11 CB_Lyso_29 1 6.155906e-03 6.665816e-05 ; 0.470356 1.421251e-01 2.132759e-02 2.501875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 92 239 - CD_Lyso_11 CG1_Lyso_29 1 0.000000e+00 7.567971e-06 ; 0.374325 -7.567971e-06 3.709300e-04 2.501125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 92 240 - CD_Lyso_11 CG2_Lyso_29 1 2.443803e-03 6.111586e-06 ; 0.368424 2.442972e-01 1.555205e-01 1.439375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 92 241 - CD_Lyso_11 CD_Lyso_29 1 0.000000e+00 5.465570e-06 ; 0.364309 -5.465570e-06 4.780175e-04 2.848625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 92 242 - CD_Lyso_11 C_Lyso_29 1 3.440901e-03 1.707793e-05 ; 0.413010 1.733201e-01 3.911875e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 243 - CD_Lyso_11 N_Lyso_30 1 2.248577e-03 6.397599e-06 ; 0.376431 1.975781e-01 6.269654e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 92 245 - CD_Lyso_11 CA_Lyso_30 1 1.426616e-03 2.180246e-06 ; 0.339391 2.333720e-01 1.257546e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 92 246 - CD_Lyso_11 C_Lyso_30 1 2.977736e-03 1.595482e-05 ; 0.418313 1.389379e-01 2.004592e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 92 247 - CD_Lyso_11 CA_Lyso_104 1 0.000000e+00 1.456522e-05 ; 0.395315 -1.456522e-05 5.497925e-04 8.430250e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 92 805 - CD_Lyso_11 CB_Lyso_104 1 1.197507e-02 9.101688e-05 ; 0.443412 3.938892e-01 2.900200e-03 5.043425e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 92 806 - CD_Lyso_11 CG_Lyso_104 1 0.000000e+00 3.351643e-06 ; 0.349761 -3.351643e-06 1.707475e-04 1.554250e-05 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 807 - CD_Lyso_11 CD1_Lyso_104 1 1.835478e-02 6.080910e-05 ; 0.386103 1.385065e+00 2.676308e-02 1.045545e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 808 - CD_Lyso_11 CD2_Lyso_104 1 1.835478e-02 6.080910e-05 ; 0.386103 1.385065e+00 2.676308e-02 1.045545e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 809 - CD_Lyso_11 CE1_Lyso_104 1 9.541957e-03 2.094024e-05 ; 0.360488 1.087009e+00 3.555440e-02 3.107933e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 810 - CD_Lyso_11 CE2_Lyso_104 1 9.541957e-03 2.094024e-05 ; 0.360488 1.087009e+00 3.555440e-02 3.107933e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 811 - CD_Lyso_11 CZ_Lyso_104 1 1.233937e-02 6.910110e-05 ; 0.421404 5.508598e-01 8.725617e-03 2.537602e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 812 - CD_Lyso_11 C_Lyso_104 1 0.000000e+00 3.046596e-06 ; 0.346991 -3.046596e-06 3.760650e-04 7.652500e-06 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 813 - CD_Lyso_11 O_Lyso_104 1 0.000000e+00 9.511693e-07 ; 0.314911 -9.511693e-07 4.365950e-04 2.542950e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 92 814 - CD_Lyso_11 CA_Lyso_105 1 3.836210e-02 4.775138e-04 ; 0.481409 7.704753e-01 6.746990e-03 9.744750e-05 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 92 816 - CD_Lyso_11 CB_Lyso_105 1 0.000000e+00 7.225483e-06 ; 0.372883 -7.225483e-06 4.653125e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 92 817 - CD_Lyso_11 NE2_Lyso_105 1 0.000000e+00 3.800816e-06 ; 0.353446 -3.800816e-06 5.314250e-05 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 92 821 - CD_Lyso_11 CB_Lyso_142 1 0.000000e+00 1.572238e-05 ; 0.397841 -1.572238e-05 3.028425e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 92 1117 - CD_Lyso_11 CG2_Lyso_142 1 0.000000e+00 4.838905e-06 ; 0.360630 -4.838905e-06 1.021375e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 92 1119 - CD_Lyso_11 CB_Lyso_145 1 0.000000e+00 7.428190e-06 ; 0.373743 -7.428190e-06 3.751975e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 92 1139 - CD_Lyso_11 CG_Lyso_145 1 0.000000e+00 6.604092e-06 ; 0.370099 -6.604092e-06 9.001575e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 92 1140 - CD_Lyso_11 CD_Lyso_145 1 3.391670e-02 1.516192e-04 ; 0.405873 1.896762e+00 8.429004e-02 2.500100e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 92 1141 - CD_Lyso_11 NE_Lyso_145 1 2.151325e-02 9.976255e-05 ; 0.408360 1.159804e+00 1.615102e-02 2.501225e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 92 1142 - CD_Lyso_11 CZ_Lyso_145 1 2.796659e-02 8.119708e-05 ; 0.377703 2.408123e+00 6.155222e-01 2.782610e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 92 1143 - CD_Lyso_11 NH1_Lyso_145 1 6.611422e-03 5.184853e-06 ; 0.303674 2.107625e+00 5.995994e-01 5.316980e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 92 1144 - CD_Lyso_11 NH2_Lyso_145 1 6.611422e-03 5.184853e-06 ; 0.303674 2.107625e+00 5.995994e-01 5.316980e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 92 1145 - OE1_Lyso_11 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 93 - OE1_Lyso_11 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 94 - OE1_Lyso_11 C_Lyso_11 1 7.548545e-04 1.258495e-06 ; 0.344348 1.131918e-01 3.802699e-01 4.209057e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 95 - OE1_Lyso_11 O_Lyso_11 1 3.229191e-04 3.640287e-07 ; 0.322607 7.161300e-02 4.762196e-01 1.183134e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 93 96 - OE1_Lyso_11 N_Lyso_12 1 0.000000e+00 4.236273e-07 ; 0.294385 -4.236273e-07 7.006020e-03 1.766300e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 93 97 - OE1_Lyso_11 CA_Lyso_12 1 0.000000e+00 7.558876e-07 ; 0.308938 -7.558876e-07 7.628625e-04 5.794997e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 93 98 - OE1_Lyso_11 C_Lyso_12 1 0.000000e+00 1.064948e-06 ; 0.317890 -1.064948e-06 2.704250e-05 1.209145e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 99 - OE1_Lyso_11 O_Lyso_12 1 0.000000e+00 3.784514e-06 ; 0.353319 -3.784514e-06 4.410510e-03 4.719396e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 93 100 - OE1_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 108 - OE1_Lyso_11 CD_Lyso_14 1 0.000000e+00 3.346984e-06 ; 0.349721 -3.346984e-06 6.845000e-06 9.364600e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 93 113 - OE1_Lyso_11 NE_Lyso_14 1 0.000000e+00 6.348678e-07 ; 0.304479 -6.348678e-07 6.762750e-05 4.476200e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 93 114 - OE1_Lyso_11 CZ_Lyso_14 1 3.840856e-04 3.986881e-07 ; 0.318201 9.250447e-02 4.231672e-02 7.003412e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 115 - OE1_Lyso_11 NH1_Lyso_14 1 1.043716e-04 2.548816e-08 ; 0.250011 1.068480e-01 6.179326e-02 7.737620e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 93 116 - OE1_Lyso_11 NH2_Lyso_14 1 1.043716e-04 2.548816e-08 ; 0.250011 1.068480e-01 6.179326e-02 7.737620e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 93 117 - OE1_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 119 - OE1_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 127 - OE1_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 136 - OE1_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 144 - OE1_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.262720e-07 ; 0.314216 -9.262720e-07 1.063850e-04 3.017275e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 151 - OE1_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.262720e-07 ; 0.314216 -9.262720e-07 1.063850e-04 3.017275e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 152 - OE1_Lyso_11 CZ_Lyso_18 1 0.000000e+00 8.325228e-07 ; 0.311434 -8.325228e-07 2.685375e-04 4.091050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 153 - OE1_Lyso_11 OH_Lyso_18 1 1.446309e-04 6.794605e-08 ; 0.278816 7.696588e-02 6.007185e-03 9.845675e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 93 154 - OE1_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 156 - OE1_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 165 - OE1_Lyso_11 CG_Lyso_20 1 0.000000e+00 7.535368e-07 ; 0.308858 -7.535368e-07 5.858750e-04 1.311250e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 93 169 - OE1_Lyso_11 OD1_Lyso_20 1 7.305149e-04 1.597592e-06 ; 0.360279 8.350879e-02 6.822225e-03 6.248750e-05 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 93 170 - OE1_Lyso_11 OD2_Lyso_20 1 7.305149e-04 1.597592e-06 ; 0.360279 8.350879e-02 6.822225e-03 6.248750e-05 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 93 171 - OE1_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 173 - OE1_Lyso_11 CB_Lyso_21 1 0.000000e+00 4.836534e-06 ; 0.360616 -4.836534e-06 7.406750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 93 176 - OE1_Lyso_11 OG1_Lyso_21 1 0.000000e+00 4.083955e-07 ; 0.293488 -4.083955e-07 1.032325e-04 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 93 177 - OE1_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.463963e-06 ; 0.326433 -1.463963e-06 3.526500e-04 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 93 178 - OE1_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 180 - OE1_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 186 - OE1_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 187 - OE1_Lyso_11 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 189 - OE1_Lyso_11 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 193 - OE1_Lyso_11 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 205 - OE1_Lyso_11 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 217 - OE1_Lyso_11 CG2_Lyso_26 1 0.000000e+00 2.642793e-06 ; 0.342904 -2.642793e-06 5.850000e-07 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 93 222 - OE1_Lyso_11 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 224 - OE1_Lyso_11 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 232 - OE1_Lyso_11 O_Lyso_28 1 0.000000e+00 3.832834e-06 ; 0.353693 -3.832834e-06 2.939250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 93 236 - OE1_Lyso_11 CA_Lyso_29 1 1.866023e-03 7.901972e-06 ; 0.402226 1.101637e-01 1.145586e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 93 238 - OE1_Lyso_11 CB_Lyso_29 1 2.563050e-03 1.385780e-05 ; 0.418944 1.185113e-01 1.347482e-02 2.483625e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 93 239 - OE1_Lyso_11 CG1_Lyso_29 1 0.000000e+00 2.202970e-06 ; 0.337741 -2.202970e-06 1.328350e-04 1.248150e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 93 240 - OE1_Lyso_11 CG2_Lyso_29 1 5.882011e-04 4.911426e-07 ; 0.306865 1.761100e-01 4.129958e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 93 241 - OE1_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.628407e-06 ; 0.329342 -1.628407e-06 1.443825e-04 2.966025e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 93 242 - OE1_Lyso_11 O_Lyso_29 1 1.406614e-03 4.383385e-06 ; 0.382184 1.128444e-01 1.206885e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 93 244 - OE1_Lyso_11 N_Lyso_30 1 5.218314e-04 6.580561e-07 ; 0.328692 1.034517e-01 1.005412e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 93 245 - OE1_Lyso_11 CA_Lyso_30 1 7.500974e-04 6.597761e-07 ; 0.309537 2.131959e-01 8.494470e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 93 246 - OE1_Lyso_11 O_Lyso_30 1 1.705034e-03 5.277253e-06 ; 0.381750 1.377203e-01 1.957688e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 93 248 - OE1_Lyso_11 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 258 - OE1_Lyso_11 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 266 - OE1_Lyso_11 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 274 - OE1_Lyso_11 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 281 - OE1_Lyso_11 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 290 - OE1_Lyso_11 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 296 - OE1_Lyso_11 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 303 - OE1_Lyso_11 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 309 - OE1_Lyso_11 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 317 - OE1_Lyso_11 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 322 - OE1_Lyso_11 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 325 - OE1_Lyso_11 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 330 - OE1_Lyso_11 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 335 - OE1_Lyso_11 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 344 - OE1_Lyso_11 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 350 - OE1_Lyso_11 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 356 - OE1_Lyso_11 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 357 - OE1_Lyso_11 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 359 - OE1_Lyso_11 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 367 - OE1_Lyso_11 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 372 - OE1_Lyso_11 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 373 - OE1_Lyso_11 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 375 - OE1_Lyso_11 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 384 - OE1_Lyso_11 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 389 - OE1_Lyso_11 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 397 - OE1_Lyso_11 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 401 - OE1_Lyso_11 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 412 - OE1_Lyso_11 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 417 - OE1_Lyso_11 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 420 - OE1_Lyso_11 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 427 - OE1_Lyso_11 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 432 - OE1_Lyso_11 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 435 - OE1_Lyso_11 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 439 - OE1_Lyso_11 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 446 - OE1_Lyso_11 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 454 - OE1_Lyso_11 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 461 - OE1_Lyso_11 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 470 - OE1_Lyso_11 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 475 - OE1_Lyso_11 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 476 - OE1_Lyso_11 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 478 - OE1_Lyso_11 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 484 - OE1_Lyso_11 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 485 - OE1_Lyso_11 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 487 - OE1_Lyso_11 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 492 - OE1_Lyso_11 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 498 - OE1_Lyso_11 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 499 - OE1_Lyso_11 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 501 - OE1_Lyso_11 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 510 - OE1_Lyso_11 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 518 - OE1_Lyso_11 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 529 - OE1_Lyso_11 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 534 - OE1_Lyso_11 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 537 - OE1_Lyso_11 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 543 - OE1_Lyso_11 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 546 - OE1_Lyso_11 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 551 - OE1_Lyso_11 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 552 - OE1_Lyso_11 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 554 - OE1_Lyso_11 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 561 - OE1_Lyso_11 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 566 - OE1_Lyso_11 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 567 - OE1_Lyso_11 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 569 - OE1_Lyso_11 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 574 - OE1_Lyso_11 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 579 - OE1_Lyso_11 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 586 - OE1_Lyso_11 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 597 - OE1_Lyso_11 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 601 - OE1_Lyso_11 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 609 - OE1_Lyso_11 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 617 - OE1_Lyso_11 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 628 - OE1_Lyso_11 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 633 - OE1_Lyso_11 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 636 - OE1_Lyso_11 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 641 - OE1_Lyso_11 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 650 - OE1_Lyso_11 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 658 - OE1_Lyso_11 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 667 - OE1_Lyso_11 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 674 - OE1_Lyso_11 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 681 - OE1_Lyso_11 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 693 - OE1_Lyso_11 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 698 - OE1_Lyso_11 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 699 - OE1_Lyso_11 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 701 - OE1_Lyso_11 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 707 - OE1_Lyso_11 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 715 - OE1_Lyso_11 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 720 - OE1_Lyso_11 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 721 - OE1_Lyso_11 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 723 - OE1_Lyso_11 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 728 - OE1_Lyso_11 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 735 - OE1_Lyso_11 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 746 - OE1_Lyso_11 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 757 - OE1_Lyso_11 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 762 - OE1_Lyso_11 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 767 - OE1_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 772 - OE1_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 780 - OE1_Lyso_11 OD1_Lyso_101 1 0.000000e+00 3.764014e-06 ; 0.353160 -3.764014e-06 2.967750e-05 2.561675e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 93 785 - OE1_Lyso_11 O_Lyso_101 1 0.000000e+00 3.455497e-06 ; 0.350652 -3.455497e-06 6.974750e-05 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 93 788 - OE1_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 796 - OE1_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 803 - OE1_Lyso_11 CB_Lyso_104 1 5.325019e-03 1.471510e-05 ; 0.374605 4.817471e-01 3.531630e-03 1.058555e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 806 - OE1_Lyso_11 CG_Lyso_104 1 0.000000e+00 7.236810e-07 ; 0.307819 -7.236810e-07 6.950800e-04 3.047275e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 807 - OE1_Lyso_11 CD1_Lyso_104 1 3.868799e-03 3.257403e-06 ; 0.307291 1.148737e+00 1.575521e-02 1.171377e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 808 - OE1_Lyso_11 CD2_Lyso_104 1 3.868799e-03 3.257403e-06 ; 0.307291 1.148737e+00 1.575521e-02 1.171377e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 809 - OE1_Lyso_11 CE1_Lyso_104 1 2.808462e-03 2.211636e-06 ; 0.303884 8.915866e-01 1.641255e-02 2.223502e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 810 - OE1_Lyso_11 CE2_Lyso_104 1 2.808462e-03 2.211636e-06 ; 0.303884 8.915866e-01 1.641255e-02 2.223502e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 811 - OE1_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.341664e-08 ; 0.257101 -8.341664e-08 1.331135e-03 2.279425e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 812 - OE1_Lyso_11 C_Lyso_104 1 2.181742e-03 4.696022e-06 ; 0.359325 2.534059e-01 2.116602e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 813 - OE1_Lyso_11 O_Lyso_104 1 6.585160e-03 1.449927e-05 ; 0.360687 7.476984e-01 2.131718e-02 3.987450e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 93 814 - OE1_Lyso_11 N_Lyso_105 1 0.000000e+00 4.137782e-07 ; 0.293808 -4.137782e-07 7.742325e-04 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 93 815 - OE1_Lyso_11 CA_Lyso_105 1 2.530017e-02 1.091262e-04 ; 0.403460 1.466419e+00 3.211815e-02 1.151375e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 93 816 - OE1_Lyso_11 CB_Lyso_105 1 1.095430e-02 3.931501e-05 ; 0.391287 7.630466e-01 6.635547e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 817 - OE1_Lyso_11 CG_Lyso_105 1 1.856136e-02 6.868143e-05 ; 0.393283 1.254065e+00 1.995179e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 818 - OE1_Lyso_11 CD_Lyso_105 1 0.000000e+00 8.718654e-07 ; 0.312635 -8.718654e-07 1.568175e-04 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 819 - OE1_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.733414e-06 ; 0.343868 -2.733414e-06 5.153375e-04 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 93 820 - OE1_Lyso_11 NE2_Lyso_105 1 2.497577e-03 5.937607e-06 ; 0.365327 2.626433e-01 2.160895e-03 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 93 821 - OE1_Lyso_11 O_Lyso_105 1 0.000000e+00 3.593626e-06 ; 0.351799 -3.593626e-06 4.757500e-05 2.501525e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 93 823 - OE1_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 831 - OE1_Lyso_11 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 835 - OE1_Lyso_11 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 841 - OE1_Lyso_11 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 842 - OE1_Lyso_11 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 844 - OE1_Lyso_11 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 851 - OE1_Lyso_11 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 855 - OE1_Lyso_11 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 862 - OE1_Lyso_11 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 867 - OE1_Lyso_11 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 871 - OE1_Lyso_11 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 882 - OE1_Lyso_11 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 889 - OE1_Lyso_11 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 894 - OE1_Lyso_11 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 897 - OE1_Lyso_11 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 903 - OE1_Lyso_11 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 911 - OE1_Lyso_11 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 922 - OE1_Lyso_11 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 930 - OE1_Lyso_11 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 938 - OE1_Lyso_11 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 944 - OE1_Lyso_11 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 947 - OE1_Lyso_11 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 953 - OE1_Lyso_11 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 956 - OE1_Lyso_11 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 965 - OE1_Lyso_11 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 976 - OE1_Lyso_11 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 990 - OE1_Lyso_11 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 995 - OE1_Lyso_11 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 996 - OE1_Lyso_11 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 998 - OE1_Lyso_11 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1004 - OE1_Lyso_11 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1005 - OE1_Lyso_11 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1007 - OE1_Lyso_11 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1012 - OE1_Lyso_11 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1017 - OE1_Lyso_11 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1024 - OE1_Lyso_11 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1029 - OE1_Lyso_11 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1032 - OE1_Lyso_11 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1040 - OE1_Lyso_11 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1045 - OE1_Lyso_11 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1054 - OE1_Lyso_11 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1060 - OE1_Lyso_11 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1071 - OE1_Lyso_11 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1085 - OE1_Lyso_11 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1097 - OE1_Lyso_11 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1102 - OE1_Lyso_11 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1105 - OE1_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1111 - OE1_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1114 - OE1_Lyso_11 CB_Lyso_142 1 7.053302e-03 4.347544e-05 ; 0.428195 2.860757e-01 2.277455e-03 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 93 1117 - OE1_Lyso_11 OG1_Lyso_142 1 0.000000e+00 4.297525e-07 ; 0.294737 -4.297525e-07 5.402750e-05 0.000000e+00 0.001403 0.001199 2.941733e-07 0.414081 True md_ensemble 93 1118 - OE1_Lyso_11 CG2_Lyso_142 1 5.239111e-03 1.469912e-05 ; 0.375554 4.668355e-01 3.415512e-03 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 93 1119 - OE1_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1121 - OE1_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1128 - OE1_Lyso_11 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1133 - OE1_Lyso_11 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1136 - OE1_Lyso_11 CB_Lyso_145 1 5.819928e-03 2.764979e-05 ; 0.410011 3.062551e-01 2.382860e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 1139 - OE1_Lyso_11 CG_Lyso_145 1 1.310340e-02 6.092314e-05 ; 0.408539 7.045729e-01 5.820240e-03 1.209100e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 1140 - OE1_Lyso_11 CD_Lyso_145 1 5.072387e-03 4.189349e-06 ; 0.306306 1.535389e+00 3.748926e-02 2.347275e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 93 1141 - OE1_Lyso_11 NE_Lyso_145 1 8.367261e-03 1.462739e-05 ; 0.347081 1.196575e+00 1.753896e-02 2.496725e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 93 1142 - OE1_Lyso_11 CZ_Lyso_145 1 8.130682e-03 7.431000e-06 ; 0.311521 2.224061e+00 2.833345e-01 1.935215e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 93 1143 - OE1_Lyso_11 NH1_Lyso_145 1 1.827857e-03 4.197915e-07 ; 0.247466 1.989715e+00 3.660393e-01 4.228060e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 93 1144 - OE1_Lyso_11 NH2_Lyso_145 1 1.827857e-03 4.197915e-07 ; 0.247466 1.989715e+00 3.660393e-01 4.228060e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 93 1145 - OE1_Lyso_11 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1147 - OE1_Lyso_11 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1152 - OE1_Lyso_11 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1161 - OE1_Lyso_11 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1172 - OE1_Lyso_11 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1179 - OE1_Lyso_11 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1187 - OE1_Lyso_11 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1194 - OE1_Lyso_11 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1201 - OE1_Lyso_11 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1206 - OE1_Lyso_11 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1217 - OE1_Lyso_11 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1224 - OE1_Lyso_11 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1228 - OE1_Lyso_11 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1235 - OE1_Lyso_11 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1249 - OE1_Lyso_11 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1254 - OE1_Lyso_11 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1255 - OE1_Lyso_11 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1257 - OE1_Lyso_11 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1262 - OE1_Lyso_11 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 93 1274 - OE1_Lyso_11 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1283 - OE1_Lyso_11 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 93 1284 - OE2_Lyso_11 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 94 - OE2_Lyso_11 C_Lyso_11 1 7.548545e-04 1.258495e-06 ; 0.344348 1.131918e-01 3.802699e-01 4.209057e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 95 - OE2_Lyso_11 O_Lyso_11 1 3.229191e-04 3.640287e-07 ; 0.322607 7.161300e-02 4.762196e-01 1.183134e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 94 96 - OE2_Lyso_11 N_Lyso_12 1 0.000000e+00 4.236273e-07 ; 0.294385 -4.236273e-07 7.006020e-03 1.766300e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 94 97 - OE2_Lyso_11 CA_Lyso_12 1 0.000000e+00 7.558876e-07 ; 0.308938 -7.558876e-07 7.628625e-04 5.794997e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 94 98 - OE2_Lyso_11 C_Lyso_12 1 0.000000e+00 1.064948e-06 ; 0.317890 -1.064948e-06 2.704250e-05 1.209145e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 99 - OE2_Lyso_11 O_Lyso_12 1 0.000000e+00 3.784514e-06 ; 0.353319 -3.784514e-06 4.410510e-03 4.719396e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 94 100 - OE2_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 108 - OE2_Lyso_11 CD_Lyso_14 1 0.000000e+00 3.346984e-06 ; 0.349721 -3.346984e-06 6.845000e-06 9.364600e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 94 113 - OE2_Lyso_11 NE_Lyso_14 1 0.000000e+00 6.348678e-07 ; 0.304479 -6.348678e-07 6.762750e-05 4.476200e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 94 114 - OE2_Lyso_11 CZ_Lyso_14 1 3.840856e-04 3.986881e-07 ; 0.318201 9.250447e-02 4.231672e-02 7.003412e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 115 - OE2_Lyso_11 NH1_Lyso_14 1 1.043716e-04 2.548816e-08 ; 0.250011 1.068480e-01 6.179326e-02 7.737620e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 94 116 - OE2_Lyso_11 NH2_Lyso_14 1 1.043716e-04 2.548816e-08 ; 0.250011 1.068480e-01 6.179326e-02 7.737620e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 94 117 - OE2_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 119 - OE2_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 127 - OE2_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 136 - OE2_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 144 - OE2_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.262720e-07 ; 0.314216 -9.262720e-07 1.063850e-04 3.017275e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 151 - OE2_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.262720e-07 ; 0.314216 -9.262720e-07 1.063850e-04 3.017275e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 152 - OE2_Lyso_11 CZ_Lyso_18 1 0.000000e+00 8.325228e-07 ; 0.311434 -8.325228e-07 2.685375e-04 4.091050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 153 - OE2_Lyso_11 OH_Lyso_18 1 1.446309e-04 6.794605e-08 ; 0.278816 7.696588e-02 6.007185e-03 9.845675e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 94 154 - OE2_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 156 - OE2_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 165 - OE2_Lyso_11 CG_Lyso_20 1 0.000000e+00 7.535368e-07 ; 0.308858 -7.535368e-07 5.858750e-04 1.311250e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 94 169 - OE2_Lyso_11 OD1_Lyso_20 1 7.305149e-04 1.597592e-06 ; 0.360279 8.350879e-02 6.822225e-03 6.248750e-05 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 94 170 - OE2_Lyso_11 OD2_Lyso_20 1 7.305149e-04 1.597592e-06 ; 0.360279 8.350879e-02 6.822225e-03 6.248750e-05 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 94 171 - OE2_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 173 - OE2_Lyso_11 CB_Lyso_21 1 0.000000e+00 4.836534e-06 ; 0.360616 -4.836534e-06 7.406750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 94 176 - OE2_Lyso_11 OG1_Lyso_21 1 0.000000e+00 4.083955e-07 ; 0.293488 -4.083955e-07 1.032325e-04 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 94 177 - OE2_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.463963e-06 ; 0.326433 -1.463963e-06 3.526500e-04 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 94 178 - OE2_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 180 - OE2_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 186 - OE2_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 187 - OE2_Lyso_11 O_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 189 - OE2_Lyso_11 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 193 - OE2_Lyso_11 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 205 - OE2_Lyso_11 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 217 - OE2_Lyso_11 CG2_Lyso_26 1 0.000000e+00 2.642793e-06 ; 0.342904 -2.642793e-06 5.850000e-07 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 94 222 - OE2_Lyso_11 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 224 - OE2_Lyso_11 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 232 - OE2_Lyso_11 O_Lyso_28 1 0.000000e+00 3.832834e-06 ; 0.353693 -3.832834e-06 2.939250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 94 236 - OE2_Lyso_11 CA_Lyso_29 1 1.866023e-03 7.901972e-06 ; 0.402226 1.101637e-01 1.145586e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 94 238 - OE2_Lyso_11 CB_Lyso_29 1 2.563050e-03 1.385780e-05 ; 0.418944 1.185113e-01 1.347482e-02 2.483625e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 94 239 - OE2_Lyso_11 CG1_Lyso_29 1 0.000000e+00 2.202970e-06 ; 0.337741 -2.202970e-06 1.328350e-04 1.248150e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 94 240 - OE2_Lyso_11 CG2_Lyso_29 1 5.882011e-04 4.911426e-07 ; 0.306865 1.761100e-01 4.129958e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 94 241 - OE2_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.628407e-06 ; 0.329342 -1.628407e-06 1.443825e-04 2.966025e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 94 242 - OE2_Lyso_11 O_Lyso_29 1 1.406614e-03 4.383385e-06 ; 0.382184 1.128444e-01 1.206885e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 94 244 - OE2_Lyso_11 N_Lyso_30 1 5.218314e-04 6.580561e-07 ; 0.328692 1.034517e-01 1.005412e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 94 245 - OE2_Lyso_11 CA_Lyso_30 1 7.500974e-04 6.597761e-07 ; 0.309537 2.131959e-01 8.494470e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 94 246 - OE2_Lyso_11 O_Lyso_30 1 1.705034e-03 5.277253e-06 ; 0.381750 1.377203e-01 1.957688e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 94 248 - OE2_Lyso_11 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 258 - OE2_Lyso_11 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 266 - OE2_Lyso_11 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 274 - OE2_Lyso_11 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 281 - OE2_Lyso_11 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 290 - OE2_Lyso_11 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 296 - OE2_Lyso_11 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 303 - OE2_Lyso_11 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 309 - OE2_Lyso_11 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 317 - OE2_Lyso_11 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 322 - OE2_Lyso_11 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 325 - OE2_Lyso_11 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 330 - OE2_Lyso_11 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 335 - OE2_Lyso_11 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 344 - OE2_Lyso_11 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 350 - OE2_Lyso_11 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 356 - OE2_Lyso_11 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 357 - OE2_Lyso_11 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 359 - OE2_Lyso_11 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 367 - OE2_Lyso_11 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 372 - OE2_Lyso_11 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 373 - OE2_Lyso_11 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 375 - OE2_Lyso_11 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 384 - OE2_Lyso_11 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 389 - OE2_Lyso_11 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 397 - OE2_Lyso_11 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 401 - OE2_Lyso_11 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 412 - OE2_Lyso_11 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 417 - OE2_Lyso_11 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 420 - OE2_Lyso_11 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 427 - OE2_Lyso_11 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 432 - OE2_Lyso_11 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 435 - OE2_Lyso_11 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 439 - OE2_Lyso_11 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 446 - OE2_Lyso_11 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 454 - OE2_Lyso_11 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 461 - OE2_Lyso_11 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 470 - OE2_Lyso_11 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 475 - OE2_Lyso_11 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 476 - OE2_Lyso_11 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 478 - OE2_Lyso_11 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 484 - OE2_Lyso_11 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 485 - OE2_Lyso_11 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 487 - OE2_Lyso_11 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 492 - OE2_Lyso_11 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 498 - OE2_Lyso_11 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 499 - OE2_Lyso_11 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 501 - OE2_Lyso_11 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 510 - OE2_Lyso_11 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 518 - OE2_Lyso_11 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 529 - OE2_Lyso_11 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 534 - OE2_Lyso_11 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 537 - OE2_Lyso_11 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 543 - OE2_Lyso_11 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 546 - OE2_Lyso_11 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 551 - OE2_Lyso_11 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 552 - OE2_Lyso_11 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 554 - OE2_Lyso_11 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 561 - OE2_Lyso_11 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 566 - OE2_Lyso_11 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 567 - OE2_Lyso_11 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 569 - OE2_Lyso_11 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 574 - OE2_Lyso_11 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 579 - OE2_Lyso_11 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 586 - OE2_Lyso_11 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 597 - OE2_Lyso_11 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 601 - OE2_Lyso_11 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 609 - OE2_Lyso_11 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 617 - OE2_Lyso_11 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 628 - OE2_Lyso_11 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 633 - OE2_Lyso_11 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 636 - OE2_Lyso_11 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 641 - OE2_Lyso_11 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 650 - OE2_Lyso_11 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 658 - OE2_Lyso_11 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 667 - OE2_Lyso_11 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 674 - OE2_Lyso_11 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 681 - OE2_Lyso_11 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 693 - OE2_Lyso_11 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 698 - OE2_Lyso_11 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 699 - OE2_Lyso_11 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 701 - OE2_Lyso_11 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 707 - OE2_Lyso_11 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 715 - OE2_Lyso_11 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 720 - OE2_Lyso_11 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 721 - OE2_Lyso_11 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 723 - OE2_Lyso_11 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 728 - OE2_Lyso_11 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 735 - OE2_Lyso_11 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 746 - OE2_Lyso_11 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 757 - OE2_Lyso_11 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 762 - OE2_Lyso_11 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 767 - OE2_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 772 - OE2_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 780 - OE2_Lyso_11 OD1_Lyso_101 1 0.000000e+00 3.764014e-06 ; 0.353160 -3.764014e-06 2.967750e-05 2.561675e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 94 785 - OE2_Lyso_11 O_Lyso_101 1 0.000000e+00 3.455497e-06 ; 0.350652 -3.455497e-06 6.974750e-05 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 94 788 - OE2_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 796 - OE2_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 803 - OE2_Lyso_11 CB_Lyso_104 1 5.325019e-03 1.471510e-05 ; 0.374605 4.817471e-01 3.531630e-03 1.058555e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 806 - OE2_Lyso_11 CG_Lyso_104 1 0.000000e+00 7.236810e-07 ; 0.307819 -7.236810e-07 6.950800e-04 3.047275e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 807 - OE2_Lyso_11 CD1_Lyso_104 1 3.868799e-03 3.257403e-06 ; 0.307291 1.148737e+00 1.575521e-02 1.171377e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 808 - OE2_Lyso_11 CD2_Lyso_104 1 3.868799e-03 3.257403e-06 ; 0.307291 1.148737e+00 1.575521e-02 1.171377e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 809 - OE2_Lyso_11 CE1_Lyso_104 1 2.808462e-03 2.211636e-06 ; 0.303884 8.915866e-01 1.641255e-02 2.223502e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 810 - OE2_Lyso_11 CE2_Lyso_104 1 2.808462e-03 2.211636e-06 ; 0.303884 8.915866e-01 1.641255e-02 2.223502e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 811 - OE2_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.341664e-08 ; 0.257101 -8.341664e-08 1.331135e-03 2.279425e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 812 - OE2_Lyso_11 C_Lyso_104 1 2.181742e-03 4.696022e-06 ; 0.359325 2.534059e-01 2.116602e-03 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 813 - OE2_Lyso_11 O_Lyso_104 1 6.585160e-03 1.449927e-05 ; 0.360687 7.476984e-01 2.131718e-02 3.987450e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 94 814 - OE2_Lyso_11 N_Lyso_105 1 0.000000e+00 4.137782e-07 ; 0.293808 -4.137782e-07 7.742325e-04 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 94 815 - OE2_Lyso_11 CA_Lyso_105 1 2.530017e-02 1.091262e-04 ; 0.403460 1.466419e+00 3.211815e-02 1.151375e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 94 816 - OE2_Lyso_11 CB_Lyso_105 1 1.095430e-02 3.931501e-05 ; 0.391287 7.630466e-01 6.635547e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 817 - OE2_Lyso_11 CG_Lyso_105 1 1.856136e-02 6.868143e-05 ; 0.393283 1.254065e+00 1.995179e-02 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 818 - OE2_Lyso_11 CD_Lyso_105 1 0.000000e+00 8.718654e-07 ; 0.312635 -8.718654e-07 1.568175e-04 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 819 - OE2_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.733414e-06 ; 0.343868 -2.733414e-06 5.153375e-04 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 94 820 - OE2_Lyso_11 NE2_Lyso_105 1 2.497577e-03 5.937607e-06 ; 0.365327 2.626433e-01 2.160895e-03 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 94 821 - OE2_Lyso_11 O_Lyso_105 1 0.000000e+00 3.593626e-06 ; 0.351799 -3.593626e-06 4.757500e-05 2.501525e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 94 823 - OE2_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 831 - OE2_Lyso_11 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 835 - OE2_Lyso_11 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 841 - OE2_Lyso_11 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 842 - OE2_Lyso_11 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 844 - OE2_Lyso_11 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 851 - OE2_Lyso_11 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 855 - OE2_Lyso_11 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 862 - OE2_Lyso_11 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 867 - OE2_Lyso_11 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 871 - OE2_Lyso_11 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 882 - OE2_Lyso_11 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 889 - OE2_Lyso_11 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 894 - OE2_Lyso_11 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 897 - OE2_Lyso_11 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 903 - OE2_Lyso_11 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 911 - OE2_Lyso_11 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 922 - OE2_Lyso_11 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 930 - OE2_Lyso_11 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 938 - OE2_Lyso_11 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 944 - OE2_Lyso_11 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 947 - OE2_Lyso_11 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 953 - OE2_Lyso_11 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 956 - OE2_Lyso_11 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 965 - OE2_Lyso_11 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 976 - OE2_Lyso_11 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 990 - OE2_Lyso_11 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 995 - OE2_Lyso_11 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 996 - OE2_Lyso_11 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 998 - OE2_Lyso_11 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1004 - OE2_Lyso_11 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1005 - OE2_Lyso_11 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1007 - OE2_Lyso_11 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1012 - OE2_Lyso_11 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1017 - OE2_Lyso_11 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1024 - OE2_Lyso_11 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1029 - OE2_Lyso_11 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1032 - OE2_Lyso_11 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1040 - OE2_Lyso_11 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1045 - OE2_Lyso_11 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1054 - OE2_Lyso_11 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1060 - OE2_Lyso_11 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1071 - OE2_Lyso_11 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1085 - OE2_Lyso_11 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1097 - OE2_Lyso_11 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1102 - OE2_Lyso_11 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1105 - OE2_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1111 - OE2_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1114 - OE2_Lyso_11 CB_Lyso_142 1 7.053302e-03 4.347544e-05 ; 0.428195 2.860757e-01 2.277455e-03 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 94 1117 - OE2_Lyso_11 OG1_Lyso_142 1 0.000000e+00 4.297525e-07 ; 0.294737 -4.297525e-07 5.402750e-05 0.000000e+00 0.001403 0.001199 2.941733e-07 0.414081 True md_ensemble 94 1118 - OE2_Lyso_11 CG2_Lyso_142 1 5.239111e-03 1.469912e-05 ; 0.375554 4.668355e-01 3.415512e-03 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 94 1119 - OE2_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1121 - OE2_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1128 - OE2_Lyso_11 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1133 - OE2_Lyso_11 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1136 - OE2_Lyso_11 CB_Lyso_145 1 5.819928e-03 2.764979e-05 ; 0.410011 3.062551e-01 2.382860e-03 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 1139 - OE2_Lyso_11 CG_Lyso_145 1 1.310340e-02 6.092314e-05 ; 0.408539 7.045729e-01 5.820240e-03 1.209100e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 1140 - OE2_Lyso_11 CD_Lyso_145 1 5.072387e-03 4.189349e-06 ; 0.306306 1.535389e+00 3.748926e-02 2.347275e-04 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 94 1141 - OE2_Lyso_11 NE_Lyso_145 1 8.367261e-03 1.462739e-05 ; 0.347081 1.196575e+00 1.753896e-02 2.496725e-04 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 94 1142 - OE2_Lyso_11 CZ_Lyso_145 1 8.130682e-03 7.431000e-06 ; 0.311521 2.224061e+00 2.833345e-01 1.935215e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 94 1143 - OE2_Lyso_11 NH1_Lyso_145 1 1.827857e-03 4.197915e-07 ; 0.247466 1.989715e+00 3.660393e-01 4.228060e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 94 1144 - OE2_Lyso_11 NH2_Lyso_145 1 1.827857e-03 4.197915e-07 ; 0.247466 1.989715e+00 3.660393e-01 4.228060e-03 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 94 1145 - OE2_Lyso_11 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1147 - OE2_Lyso_11 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1152 - OE2_Lyso_11 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1161 - OE2_Lyso_11 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1172 - OE2_Lyso_11 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1179 - OE2_Lyso_11 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1187 - OE2_Lyso_11 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1194 - OE2_Lyso_11 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1201 - OE2_Lyso_11 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1206 - OE2_Lyso_11 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1217 - OE2_Lyso_11 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1224 - OE2_Lyso_11 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1228 - OE2_Lyso_11 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1235 - OE2_Lyso_11 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1249 - OE2_Lyso_11 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1254 - OE2_Lyso_11 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1255 - OE2_Lyso_11 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1257 - OE2_Lyso_11 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1262 - OE2_Lyso_11 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 94 1274 - OE2_Lyso_11 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1283 - OE2_Lyso_11 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 94 1284 - C_Lyso_11 O_Lyso_12 1 0.000000e+00 9.524456e-07 ; 0.314946 -9.524456e-07 9.999873e-01 8.644960e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 95 100 - C_Lyso_11 N_Lyso_13 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.678831e-01 9.349063e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 95 101 - C_Lyso_11 CA_Lyso_13 1 0.000000e+00 7.303186e-05 ; 0.452161 -7.303186e-05 3.534653e-01 6.505678e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 95 102 - C_Lyso_11 CB_Lyso_13 1 0.000000e+00 6.440107e-06 ; 0.369324 -6.440107e-06 3.753400e-04 1.612990e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 95 103 - C_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.186383e-06 ; 0.337529 -2.186383e-06 2.584257e-03 1.060193e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 95 112 - C_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.064591e-04 ; 0.466586 -1.064591e-04 8.987685e-03 4.265022e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 95 113 - C_Lyso_11 NE_Lyso_14 1 1.743197e-03 5.980523e-06 ; 0.388358 1.270263e-01 1.590128e-02 1.298445e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 95 114 - C_Lyso_11 CZ_Lyso_14 1 4.007686e-03 1.819405e-05 ; 0.406917 2.206978e-01 1.689786e-01 2.312243e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 95 115 - C_Lyso_11 NH1_Lyso_14 1 1.501551e-03 2.504556e-06 ; 0.344375 2.250554e-01 2.126756e-01 2.673742e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 95 116 - C_Lyso_11 NH2_Lyso_14 1 1.501551e-03 2.504556e-06 ; 0.344375 2.250554e-01 2.126756e-01 2.673742e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 95 117 - C_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.819160e-06 ; 0.353588 -3.819160e-06 6.025500e-05 8.882500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 95 153 - C_Lyso_11 O_Lyso_28 1 0.000000e+00 1.267802e-06 ; 0.322543 -1.267802e-06 3.962250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 95 236 - C_Lyso_11 CA_Lyso_29 1 8.758546e-03 9.090295e-05 ; 0.467044 2.109726e-01 8.135059e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 95 238 - C_Lyso_11 CB_Lyso_29 1 8.448128e-03 1.192695e-04 ; 0.491618 1.496000e-01 2.466426e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 95 239 - C_Lyso_11 CG1_Lyso_29 1 4.044694e-03 2.522232e-05 ; 0.429026 1.621534e-01 3.148341e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 95 240 - C_Lyso_11 CG2_Lyso_29 1 6.069244e-03 3.747483e-05 ; 0.428319 2.457365e-01 1.599346e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 95 241 - C_Lyso_11 CD_Lyso_29 1 2.602932e-03 8.726894e-06 ; 0.386871 1.940912e-01 5.858639e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 95 242 - C_Lyso_11 O_Lyso_29 1 0.000000e+00 1.241796e-06 ; 0.321986 -1.241796e-06 4.878000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 95 244 - C_Lyso_11 NH1_Lyso_145 1 0.000000e+00 2.716440e-06 ; 0.343690 -2.716440e-06 5.477500e-06 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 95 1144 - C_Lyso_11 NH2_Lyso_145 1 0.000000e+00 2.716440e-06 ; 0.343690 -2.716440e-06 5.477500e-06 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 95 1145 - O_Lyso_11 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 96 - O_Lyso_11 C_Lyso_12 1 0.000000e+00 1.371604e-06 ; 0.324665 -1.371604e-06 9.999189e-01 9.961942e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 99 - O_Lyso_11 O_Lyso_12 1 0.000000e+00 2.444297e-06 ; 0.340680 -2.444297e-06 9.989820e-01 9.595011e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 96 100 - O_Lyso_11 N_Lyso_13 1 0.000000e+00 2.613006e-06 ; 0.342580 -2.613006e-06 1.755151e-01 4.702811e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 96 101 - O_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.879230e-05 ; 0.403799 -1.879230e-05 7.528546e-02 2.749646e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 96 102 - O_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.198701e-06 ; 0.321040 -1.198701e-06 3.231590e-03 4.846976e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 96 103 - O_Lyso_11 O_Lyso_13 1 0.000000e+00 6.168028e-06 ; 0.367998 -6.168028e-06 2.148600e-04 1.467696e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 96 108 - O_Lyso_11 CB_Lyso_14 1 0.000000e+00 3.118390e-06 ; 0.347665 -3.118390e-06 2.424250e-05 1.472148e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 96 111 - O_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.034590e-05 ; 0.406481 -2.034590e-05 1.734883e-02 1.627395e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 96 112 - O_Lyso_11 CD_Lyso_14 1 8.517056e-04 2.546427e-06 ; 0.379554 7.121768e-02 4.496851e-02 1.125832e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 96 113 - O_Lyso_11 NE_Lyso_14 1 4.448562e-04 3.088325e-07 ; 0.297566 1.601977e-01 1.190086e-01 5.280870e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 96 114 - O_Lyso_11 CZ_Lyso_14 1 1.016470e-03 1.157446e-06 ; 0.323148 2.231661e-01 3.792236e-01 4.945980e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 115 - O_Lyso_11 NH1_Lyso_14 1 2.830064e-04 9.333083e-08 ; 0.262848 2.145395e-01 2.985840e-01 4.605485e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 96 116 - O_Lyso_11 NH2_Lyso_14 1 2.830064e-04 9.333083e-08 ; 0.262848 2.145395e-01 2.985840e-01 4.605485e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 96 117 - O_Lyso_11 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 119 - O_Lyso_11 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 127 - O_Lyso_11 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 136 - O_Lyso_11 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 144 - O_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.830792e-07 ; 0.315778 -9.830792e-07 3.859725e-04 1.250250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 151 - O_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.830792e-07 ; 0.315778 -9.830792e-07 3.859725e-04 1.250250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 152 - O_Lyso_11 CZ_Lyso_18 1 9.495688e-04 2.807736e-06 ; 0.378854 8.028541e-02 6.407735e-03 2.501700e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 153 - O_Lyso_11 OH_Lyso_18 1 7.529348e-04 8.945487e-07 ; 0.325443 1.584349e-01 2.928723e-02 5.038150e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 96 154 - O_Lyso_11 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 156 - O_Lyso_11 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 165 - O_Lyso_11 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 170 - O_Lyso_11 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 171 - O_Lyso_11 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 173 - O_Lyso_11 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 180 - O_Lyso_11 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 186 - O_Lyso_11 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 187 - O_Lyso_11 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 189 - O_Lyso_11 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 193 - O_Lyso_11 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 205 - O_Lyso_11 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 217 - O_Lyso_11 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 224 - O_Lyso_11 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 232 - O_Lyso_11 O_Lyso_28 1 3.460881e-03 1.748506e-05 ; 0.414235 1.712562e-01 3.757985e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 96 236 - O_Lyso_11 CA_Lyso_29 1 3.096801e-03 1.991654e-05 ; 0.431238 1.203796e-01 1.397335e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 96 238 - O_Lyso_11 CG1_Lyso_29 1 8.577257e-04 1.871013e-06 ; 0.360126 9.830149e-02 9.096005e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 96 240 - O_Lyso_11 CD_Lyso_29 1 5.263136e-04 4.540882e-07 ; 0.308543 1.525067e-01 2.609847e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 96 242 - O_Lyso_11 C_Lyso_29 1 0.000000e+00 1.049329e-06 ; 0.317499 -1.049329e-06 2.272600e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 96 243 - O_Lyso_11 O_Lyso_29 1 0.000000e+00 3.510723e-06 ; 0.351115 -3.510723e-06 4.363950e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 96 244 - O_Lyso_11 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 248 - O_Lyso_11 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 258 - O_Lyso_11 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 266 - O_Lyso_11 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 274 - O_Lyso_11 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 281 - O_Lyso_11 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 290 - O_Lyso_11 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 296 - O_Lyso_11 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 303 - O_Lyso_11 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 309 - O_Lyso_11 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 317 - O_Lyso_11 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 322 - O_Lyso_11 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 325 - O_Lyso_11 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 330 - O_Lyso_11 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 335 - O_Lyso_11 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 344 - O_Lyso_11 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 350 - O_Lyso_11 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 356 - O_Lyso_11 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 357 - O_Lyso_11 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 359 - O_Lyso_11 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 367 - O_Lyso_11 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 372 - O_Lyso_11 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 373 - O_Lyso_11 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 375 - O_Lyso_11 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 384 - O_Lyso_11 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 389 - O_Lyso_11 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 397 - O_Lyso_11 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 401 - O_Lyso_11 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 412 - O_Lyso_11 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 417 - O_Lyso_11 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 420 - O_Lyso_11 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 427 - O_Lyso_11 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 432 - O_Lyso_11 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 435 - O_Lyso_11 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 439 - O_Lyso_11 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 446 - O_Lyso_11 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 454 - O_Lyso_11 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 461 - O_Lyso_11 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 470 - O_Lyso_11 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 475 - O_Lyso_11 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 476 - O_Lyso_11 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 478 - O_Lyso_11 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 484 - O_Lyso_11 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 485 - O_Lyso_11 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 487 - O_Lyso_11 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 492 - O_Lyso_11 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 498 - O_Lyso_11 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 499 - O_Lyso_11 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 501 - O_Lyso_11 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 510 - O_Lyso_11 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 518 - O_Lyso_11 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 529 - O_Lyso_11 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 534 - O_Lyso_11 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 537 - O_Lyso_11 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 543 - O_Lyso_11 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 546 - O_Lyso_11 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 551 - O_Lyso_11 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 552 - O_Lyso_11 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 554 - O_Lyso_11 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 561 - O_Lyso_11 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 566 - O_Lyso_11 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 567 - O_Lyso_11 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 569 - O_Lyso_11 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 574 - O_Lyso_11 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 579 - O_Lyso_11 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 586 - O_Lyso_11 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 597 - O_Lyso_11 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 601 - O_Lyso_11 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 609 - O_Lyso_11 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 617 - O_Lyso_11 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 628 - O_Lyso_11 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 633 - O_Lyso_11 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 636 - O_Lyso_11 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 641 - O_Lyso_11 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 650 - O_Lyso_11 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 658 - O_Lyso_11 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 667 - O_Lyso_11 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 674 - O_Lyso_11 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 681 - O_Lyso_11 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 693 - O_Lyso_11 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 698 - O_Lyso_11 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 699 - O_Lyso_11 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 701 - O_Lyso_11 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 707 - O_Lyso_11 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 715 - O_Lyso_11 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 720 - O_Lyso_11 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 721 - O_Lyso_11 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 723 - O_Lyso_11 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 728 - O_Lyso_11 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 735 - O_Lyso_11 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 746 - O_Lyso_11 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 757 - O_Lyso_11 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 762 - O_Lyso_11 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 767 - O_Lyso_11 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 772 - O_Lyso_11 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 780 - O_Lyso_11 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 785 - O_Lyso_11 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 788 - O_Lyso_11 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 796 - O_Lyso_11 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 803 - O_Lyso_11 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 814 - O_Lyso_11 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 820 - O_Lyso_11 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 823 - O_Lyso_11 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 831 - O_Lyso_11 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 835 - O_Lyso_11 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 841 - O_Lyso_11 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 842 - O_Lyso_11 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 844 - O_Lyso_11 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 851 - O_Lyso_11 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 855 - O_Lyso_11 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 862 - O_Lyso_11 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 867 - O_Lyso_11 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 871 - O_Lyso_11 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 882 - O_Lyso_11 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 889 - O_Lyso_11 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 894 - O_Lyso_11 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 897 - O_Lyso_11 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 903 - O_Lyso_11 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 911 - O_Lyso_11 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 922 - O_Lyso_11 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 930 - O_Lyso_11 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 938 - O_Lyso_11 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 944 - O_Lyso_11 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 947 - O_Lyso_11 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 953 - O_Lyso_11 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 956 - O_Lyso_11 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 965 - O_Lyso_11 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 976 - O_Lyso_11 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 990 - O_Lyso_11 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 995 - O_Lyso_11 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 996 - O_Lyso_11 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 998 - O_Lyso_11 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1004 - O_Lyso_11 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1005 - O_Lyso_11 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1007 - O_Lyso_11 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1012 - O_Lyso_11 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1017 - O_Lyso_11 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1024 - O_Lyso_11 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1029 - O_Lyso_11 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1032 - O_Lyso_11 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1040 - O_Lyso_11 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1045 - O_Lyso_11 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1054 - O_Lyso_11 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1060 - O_Lyso_11 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1071 - O_Lyso_11 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1085 - O_Lyso_11 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1097 - O_Lyso_11 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1102 - O_Lyso_11 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1105 - O_Lyso_11 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1111 - O_Lyso_11 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1114 - O_Lyso_11 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1121 - O_Lyso_11 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1128 - O_Lyso_11 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1133 - O_Lyso_11 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1136 - O_Lyso_11 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1147 - O_Lyso_11 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1152 - O_Lyso_11 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1161 - O_Lyso_11 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1172 - O_Lyso_11 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1179 - O_Lyso_11 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1187 - O_Lyso_11 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1194 - O_Lyso_11 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1201 - O_Lyso_11 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1206 - O_Lyso_11 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1217 - O_Lyso_11 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1224 - O_Lyso_11 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1228 - O_Lyso_11 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1235 - O_Lyso_11 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1249 - O_Lyso_11 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1254 - O_Lyso_11 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1255 - O_Lyso_11 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1257 - O_Lyso_11 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1262 - O_Lyso_11 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 96 1274 - O_Lyso_11 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1283 - O_Lyso_11 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 96 1284 - N_Lyso_12 CA_Lyso_13 1 0.000000e+00 3.031267e-05 ; 0.420212 -3.031267e-05 9.999982e-01 9.999787e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 97 102 - N_Lyso_12 CB_Lyso_13 1 0.000000e+00 5.521142e-06 ; 0.364616 -5.521142e-06 2.321000e-05 2.761382e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 97 103 - N_Lyso_12 CG_Lyso_13 1 0.000000e+00 1.237499e-05 ; 0.389983 -1.237499e-05 9.397500e-06 1.924178e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 97 104 - N_Lyso_12 CD1_Lyso_13 1 0.000000e+00 3.236450e-06 ; 0.348743 -3.236450e-06 2.758000e-05 1.438790e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 97 105 - N_Lyso_12 CD2_Lyso_13 1 0.000000e+00 3.116530e-06 ; 0.347648 -3.116530e-06 4.555750e-05 2.148413e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 97 106 - N_Lyso_12 CG_Lyso_14 1 0.000000e+00 3.397170e-06 ; 0.350155 -3.397170e-06 2.542500e-05 5.580877e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 97 112 - N_Lyso_12 CZ_Lyso_14 1 1.557088e-03 5.167112e-06 ; 0.386209 1.173055e-01 1.316256e-02 1.194550e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 97 115 - N_Lyso_12 NH1_Lyso_14 1 9.588765e-04 1.458207e-06 ; 0.339112 1.576326e-01 4.442779e-02 2.072257e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 97 116 - N_Lyso_12 NH2_Lyso_14 1 9.588765e-04 1.458207e-06 ; 0.339112 1.576326e-01 4.442779e-02 2.072257e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 97 117 - N_Lyso_12 CA_Lyso_29 1 6.327674e-03 6.487927e-05 ; 0.466098 1.542845e-01 2.701645e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 97 238 - N_Lyso_12 CB_Lyso_29 1 5.882988e-03 6.069570e-05 ; 0.466581 1.425535e-01 2.150603e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 97 239 - N_Lyso_12 CG1_Lyso_29 1 2.284469e-03 7.268164e-06 ; 0.383507 1.795088e-01 4.412133e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 97 240 - N_Lyso_12 CG2_Lyso_29 1 4.094936e-03 1.798269e-05 ; 0.404670 2.331199e-01 1.251398e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 97 241 - N_Lyso_12 CD_Lyso_29 1 2.412385e-03 6.489790e-06 ; 0.372933 2.241829e-01 1.051774e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 97 242 - N_Lyso_12 C_Lyso_29 1 0.000000e+00 2.525534e-06 ; 0.341609 -2.525534e-06 1.555000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 97 243 - CA_Lyso_12 CB_Lyso_13 1 0.000000e+00 1.272179e-05 ; 0.390882 -1.272179e-05 9.999936e-01 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 98 103 - CA_Lyso_12 CG_Lyso_13 1 0.000000e+00 1.488346e-04 ; 0.479798 -1.488346e-04 5.783381e-01 8.979017e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 98 104 - CA_Lyso_12 CD1_Lyso_13 1 0.000000e+00 1.004442e-05 ; 0.383260 -1.004442e-05 2.626167e-03 1.058539e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 98 105 - CA_Lyso_12 CD2_Lyso_13 1 0.000000e+00 5.504536e-05 ; 0.441632 -5.504536e-05 2.267578e-02 3.326386e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 98 106 - CA_Lyso_12 C_Lyso_13 1 0.000000e+00 8.427304e-06 ; 0.377695 -8.427304e-06 1.000000e+00 9.999843e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 98 107 - CA_Lyso_12 O_Lyso_13 1 0.000000e+00 1.022050e-05 ; 0.383816 -1.022050e-05 1.400830e-01 4.521590e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 98 108 - CA_Lyso_12 N_Lyso_14 1 0.000000e+00 2.036753e-05 ; 0.406517 -2.036753e-05 1.053155e-01 2.889945e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 98 109 - CA_Lyso_12 CA_Lyso_14 1 0.000000e+00 1.964501e-04 ; 0.491026 -1.964501e-04 5.967917e-02 2.492226e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 98 110 - CA_Lyso_12 CB_Lyso_14 1 0.000000e+00 8.527051e-06 ; 0.378065 -8.527051e-06 2.533540e-03 5.906190e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 98 111 - CA_Lyso_12 CG_Lyso_14 1 0.000000e+00 3.699816e-05 ; 0.427250 -3.699816e-05 1.183007e-01 8.702502e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 98 112 - CA_Lyso_12 CD_Lyso_14 1 2.447264e-03 1.560870e-05 ; 0.430640 9.592569e-02 1.905426e-01 2.950513e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 98 113 - CA_Lyso_12 NE_Lyso_14 1 1.090521e-03 2.617569e-06 ; 0.365913 1.135821e-01 7.588342e-02 8.335730e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 98 114 - CA_Lyso_12 CZ_Lyso_14 1 1.886864e-03 6.006424e-06 ; 0.383542 1.481853e-01 1.604829e-01 8.994997e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 98 115 - CA_Lyso_12 NH1_Lyso_14 1 7.767492e-04 1.063331e-06 ; 0.333220 1.418512e-01 1.309992e-01 8.304852e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 98 116 - CA_Lyso_12 NH2_Lyso_14 1 7.767492e-04 1.063331e-06 ; 0.333220 1.418512e-01 1.309992e-01 8.304852e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 98 117 - CA_Lyso_12 C_Lyso_28 1 0.000000e+00 1.353393e-05 ; 0.392903 -1.353393e-05 7.325000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 98 235 - CA_Lyso_12 O_Lyso_28 1 0.000000e+00 2.043359e-06 ; 0.335631 -2.043359e-06 1.228090e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 98 236 - CA_Lyso_12 CA_Lyso_29 1 1.613784e-02 2.869655e-04 ; 0.510894 2.268826e-01 1.108463e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 98 238 - CA_Lyso_12 CB_Lyso_29 1 1.957225e-02 3.915594e-04 ; 0.521026 2.445818e-01 1.563835e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 98 239 - CA_Lyso_12 CG1_Lyso_29 1 8.962303e-03 7.155603e-05 ; 0.447065 2.806293e-01 3.152194e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 98 240 - CA_Lyso_12 CG2_Lyso_29 1 1.037436e-02 1.087709e-04 ; 0.467834 2.473719e-01 1.651024e-01 2.341200e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 98 241 - CA_Lyso_12 CD_Lyso_29 1 6.065865e-03 3.255140e-05 ; 0.418420 2.825893e-01 3.274655e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 98 242 - CA_Lyso_12 C_Lyso_29 1 0.000000e+00 1.093366e-05 ; 0.385979 -1.093366e-05 1.105500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 98 243 - CA_Lyso_12 O_Lyso_29 1 0.000000e+00 4.608369e-06 ; 0.359166 -4.608369e-06 2.725000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 98 244 - C_Lyso_12 CG_Lyso_13 1 0.000000e+00 5.057027e-05 ; 0.438522 -5.057027e-05 1.000000e+00 9.999878e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 99 104 - C_Lyso_12 CD1_Lyso_13 1 0.000000e+00 3.032108e-05 ; 0.420222 -3.032108e-05 6.984985e-01 4.774450e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 99 105 - C_Lyso_12 CD2_Lyso_13 1 0.000000e+00 1.311828e-05 ; 0.391883 -1.311828e-05 6.803124e-02 6.384926e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 99 106 - C_Lyso_12 O_Lyso_13 1 0.000000e+00 5.184101e-06 ; 0.362707 -5.184101e-06 9.520888e-01 9.213174e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 99 108 - C_Lyso_12 N_Lyso_14 1 0.000000e+00 6.237121e-06 ; 0.368340 -6.237121e-06 9.908697e-01 9.652737e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 99 109 - C_Lyso_12 CA_Lyso_14 1 0.000000e+00 3.124904e-05 ; 0.421279 -3.124904e-05 6.455215e-01 8.201203e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 99 110 - C_Lyso_12 CB_Lyso_14 1 0.000000e+00 2.533130e-05 ; 0.413972 -2.533130e-05 8.475112e-02 2.219859e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 99 111 - C_Lyso_12 CG_Lyso_14 1 0.000000e+00 1.144770e-05 ; 0.387460 -1.144770e-05 2.798221e-01 1.925209e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 99 112 - C_Lyso_12 CD_Lyso_14 1 1.077080e-03 3.173147e-06 ; 0.378623 9.139989e-02 2.389232e-01 4.040027e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 99 113 - C_Lyso_12 NE_Lyso_14 1 6.464714e-04 7.689575e-07 ; 0.325506 1.358740e-01 6.565957e-02 4.675622e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 99 114 - C_Lyso_12 CZ_Lyso_14 1 1.457968e-03 3.264063e-06 ; 0.361689 1.628086e-01 9.458826e-02 3.989472e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 99 115 - C_Lyso_12 NH1_Lyso_14 1 7.825239e-04 9.994027e-07 ; 0.329388 1.531774e-01 8.800025e-02 4.476075e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 99 116 - C_Lyso_12 NH2_Lyso_14 1 7.825239e-04 9.994027e-07 ; 0.329388 1.531774e-01 8.800025e-02 4.476075e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 99 117 - C_Lyso_12 OH_Lyso_18 1 0.000000e+00 1.553265e-06 ; 0.328048 -1.553265e-06 1.243150e-04 7.458750e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 99 154 - C_Lyso_12 CA_Lyso_28 1 0.000000e+00 8.900019e-06 ; 0.379416 -8.900019e-06 9.235250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 99 234 - C_Lyso_12 C_Lyso_28 1 4.214803e-03 2.529081e-05 ; 0.426283 1.756030e-01 4.089438e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 99 235 - C_Lyso_12 O_Lyso_28 1 2.421161e-03 5.801146e-06 ; 0.365804 2.526235e-01 1.828536e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 99 236 - C_Lyso_12 CA_Lyso_29 1 9.159827e-03 6.948956e-05 ; 0.443274 3.018527e-01 4.762608e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 99 238 - C_Lyso_12 CB_Lyso_29 1 1.150501e-02 1.049968e-04 ; 0.457139 3.151653e-01 6.169794e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 99 239 - C_Lyso_12 CG1_Lyso_29 1 3.929287e-03 1.158640e-05 ; 0.378680 3.331341e-01 8.750190e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 99 240 - C_Lyso_12 CG2_Lyso_29 1 6.025269e-03 3.163239e-05 ; 0.416894 2.869201e-01 3.562367e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 99 241 - C_Lyso_12 CD_Lyso_29 1 2.924533e-03 6.648166e-06 ; 0.362611 3.216261e-01 6.995712e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 99 242 - C_Lyso_12 C_Lyso_29 1 0.000000e+00 3.356313e-06 ; 0.349802 -3.356313e-06 1.956225e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 99 243 - C_Lyso_12 O_Lyso_29 1 0.000000e+00 1.627981e-06 ; 0.329335 -1.627981e-06 2.225000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 99 244 - C_Lyso_12 N_Lyso_30 1 0.000000e+00 2.508033e-06 ; 0.341411 -2.508033e-06 1.679000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 99 245 - O_Lyso_12 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 100 - O_Lyso_12 CB_Lyso_13 1 0.000000e+00 4.939858e-06 ; 0.361251 -4.939858e-06 1.000000e+00 9.999217e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 103 - O_Lyso_12 CG_Lyso_13 1 0.000000e+00 1.316879e-05 ; 0.392009 -1.316879e-05 8.532785e-01 8.881799e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 100 104 - O_Lyso_12 CD1_Lyso_13 1 0.000000e+00 9.779596e-06 ; 0.382408 -9.779596e-06 3.850973e-01 2.448585e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 100 105 - O_Lyso_12 CD2_Lyso_13 1 0.000000e+00 6.916050e-06 ; 0.371525 -6.916050e-06 4.506695e-02 3.400348e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 100 106 - O_Lyso_12 C_Lyso_13 1 0.000000e+00 2.245796e-06 ; 0.338284 -2.245796e-06 9.981405e-01 9.871199e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 107 - O_Lyso_12 O_Lyso_13 1 0.000000e+00 3.293433e-05 ; 0.423127 -3.293433e-05 7.830030e-01 9.001169e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 100 108 - O_Lyso_12 N_Lyso_14 1 0.000000e+00 8.255825e-07 ; 0.311217 -8.255825e-07 4.604122e-01 6.729742e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 100 109 - O_Lyso_12 CA_Lyso_14 1 0.000000e+00 8.906906e-06 ; 0.379441 -8.906906e-06 1.950517e-01 5.086220e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 100 110 - O_Lyso_12 CB_Lyso_14 1 0.000000e+00 6.935628e-06 ; 0.371613 -6.935628e-06 9.250195e-02 1.943830e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 111 - O_Lyso_12 CG_Lyso_14 1 0.000000e+00 4.746325e-06 ; 0.360050 -4.746325e-06 1.472712e-01 2.000241e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 112 - O_Lyso_12 CD_Lyso_14 1 0.000000e+00 3.650005e-07 ; 0.290753 -3.650005e-07 1.455492e-01 6.107159e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 113 - O_Lyso_12 NE_Lyso_14 1 8.843510e-05 2.492748e-08 ; 0.256060 7.843518e-02 6.121660e-02 1.331933e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 100 114 - O_Lyso_12 CZ_Lyso_14 1 4.532534e-04 4.809186e-07 ; 0.319366 1.067949e-01 6.602746e-02 8.276357e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 115 - O_Lyso_12 NH1_Lyso_14 1 1.848365e-04 6.925254e-08 ; 0.268498 1.233332e-01 6.551566e-02 5.953795e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 100 116 - O_Lyso_12 NH2_Lyso_14 1 1.848365e-04 6.925254e-08 ; 0.268498 1.233332e-01 6.551566e-02 5.953795e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 100 117 - O_Lyso_12 O_Lyso_14 1 0.000000e+00 8.815004e-06 ; 0.379113 -8.815004e-06 1.188000e-05 9.024644e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 100 119 - O_Lyso_12 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 127 - O_Lyso_12 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 136 - O_Lyso_12 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 144 - O_Lyso_12 CE1_Lyso_18 1 0.000000e+00 1.414296e-06 ; 0.325496 -1.414296e-06 1.228250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 151 - O_Lyso_12 CE2_Lyso_18 1 0.000000e+00 1.414296e-06 ; 0.325496 -1.414296e-06 1.228250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 152 - O_Lyso_12 CZ_Lyso_18 1 0.000000e+00 9.637620e-07 ; 0.315257 -9.637620e-07 4.504325e-04 1.603425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 153 - O_Lyso_12 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 156 - O_Lyso_12 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 165 - O_Lyso_12 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 170 - O_Lyso_12 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 171 - O_Lyso_12 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 173 - O_Lyso_12 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 180 - O_Lyso_12 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 186 - O_Lyso_12 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 187 - O_Lyso_12 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 189 - O_Lyso_12 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 193 - O_Lyso_12 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 205 - O_Lyso_12 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 217 - O_Lyso_12 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 224 - O_Lyso_12 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 232 - O_Lyso_12 C_Lyso_28 1 2.346477e-03 5.500408e-06 ; 0.364471 2.502520e-01 1.746127e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 235 - O_Lyso_12 O_Lyso_28 1 1.220826e-03 1.102339e-06 ; 0.310892 3.380124e-01 9.620882e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 100 236 - O_Lyso_12 N_Lyso_29 1 1.617230e-03 3.249197e-06 ; 0.355223 2.012368e-01 6.731967e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 100 237 - O_Lyso_12 CA_Lyso_29 1 1.614669e-03 1.958565e-06 ; 0.326570 3.327888e-01 8.691636e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 100 238 - O_Lyso_12 CB_Lyso_29 1 2.657667e-03 5.301820e-06 ; 0.354803 3.330553e-01 8.736784e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 100 239 - O_Lyso_12 CG1_Lyso_29 1 1.140782e-03 9.671539e-07 ; 0.307644 3.363953e-01 9.323050e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 240 - O_Lyso_12 CG2_Lyso_29 1 1.532247e-03 1.839144e-06 ; 0.325998 3.191405e-01 6.665627e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 100 241 - O_Lyso_12 CD_Lyso_29 1 1.003552e-03 7.568477e-07 ; 0.301702 3.326679e-01 8.671223e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 100 242 - O_Lyso_12 C_Lyso_29 1 1.854064e-03 5.348216e-06 ; 0.377295 1.606868e-01 3.059823e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 100 243 - O_Lyso_12 O_Lyso_29 1 7.943874e-04 1.784984e-06 ; 0.361910 8.838333e-02 7.500525e-03 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 100 244 - O_Lyso_12 CA_Lyso_30 1 0.000000e+00 2.932228e-06 ; 0.345886 -2.932228e-06 6.653250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 100 246 - O_Lyso_12 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 248 - O_Lyso_12 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 258 - O_Lyso_12 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 266 - O_Lyso_12 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 274 - O_Lyso_12 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 281 - O_Lyso_12 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 290 - O_Lyso_12 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 296 - O_Lyso_12 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 303 - O_Lyso_12 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 309 - O_Lyso_12 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 317 - O_Lyso_12 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 322 - O_Lyso_12 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 325 - O_Lyso_12 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 330 - O_Lyso_12 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 335 - O_Lyso_12 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 344 - O_Lyso_12 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 350 - O_Lyso_12 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 356 - O_Lyso_12 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 357 - O_Lyso_12 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 359 - O_Lyso_12 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 367 - O_Lyso_12 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 372 - O_Lyso_12 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 373 - O_Lyso_12 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 375 - O_Lyso_12 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 384 - O_Lyso_12 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 389 - O_Lyso_12 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 397 - O_Lyso_12 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 401 - O_Lyso_12 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 412 - O_Lyso_12 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 417 - O_Lyso_12 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 420 - O_Lyso_12 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 427 - O_Lyso_12 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 432 - O_Lyso_12 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 435 - O_Lyso_12 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 439 - O_Lyso_12 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 446 - O_Lyso_12 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 454 - O_Lyso_12 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 461 - O_Lyso_12 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 470 - O_Lyso_12 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 475 - O_Lyso_12 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 476 - O_Lyso_12 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 478 - O_Lyso_12 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 484 - O_Lyso_12 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 485 - O_Lyso_12 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 487 - O_Lyso_12 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 492 - O_Lyso_12 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 498 - O_Lyso_12 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 499 - O_Lyso_12 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 501 - O_Lyso_12 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 510 - O_Lyso_12 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 518 - O_Lyso_12 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 529 - O_Lyso_12 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 534 - O_Lyso_12 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 537 - O_Lyso_12 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 543 - O_Lyso_12 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 546 - O_Lyso_12 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 551 - O_Lyso_12 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 552 - O_Lyso_12 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 554 - O_Lyso_12 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 561 - O_Lyso_12 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 566 - O_Lyso_12 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 567 - O_Lyso_12 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 569 - O_Lyso_12 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 574 - O_Lyso_12 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 579 - O_Lyso_12 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 586 - O_Lyso_12 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 597 - O_Lyso_12 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 601 - O_Lyso_12 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 609 - O_Lyso_12 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 617 - O_Lyso_12 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 628 - O_Lyso_12 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 633 - O_Lyso_12 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 636 - O_Lyso_12 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 641 - O_Lyso_12 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 650 - O_Lyso_12 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 658 - O_Lyso_12 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 667 - O_Lyso_12 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 674 - O_Lyso_12 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 681 - O_Lyso_12 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 693 - O_Lyso_12 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 698 - O_Lyso_12 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 699 - O_Lyso_12 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 701 - O_Lyso_12 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 707 - O_Lyso_12 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 715 - O_Lyso_12 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 720 - O_Lyso_12 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 721 - O_Lyso_12 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 723 - O_Lyso_12 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 728 - O_Lyso_12 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 735 - O_Lyso_12 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 746 - O_Lyso_12 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 757 - O_Lyso_12 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 762 - O_Lyso_12 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 767 - O_Lyso_12 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 772 - O_Lyso_12 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 780 - O_Lyso_12 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 785 - O_Lyso_12 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 788 - O_Lyso_12 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 796 - O_Lyso_12 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 803 - O_Lyso_12 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 814 - O_Lyso_12 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 820 - O_Lyso_12 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 823 - O_Lyso_12 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 831 - O_Lyso_12 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 835 - O_Lyso_12 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 841 - O_Lyso_12 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 842 - O_Lyso_12 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 844 - O_Lyso_12 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 851 - O_Lyso_12 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 855 - O_Lyso_12 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 862 - O_Lyso_12 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 867 - O_Lyso_12 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 871 - O_Lyso_12 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 882 - O_Lyso_12 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 889 - O_Lyso_12 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 894 - O_Lyso_12 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 897 - O_Lyso_12 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 903 - O_Lyso_12 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 911 - O_Lyso_12 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 922 - O_Lyso_12 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 930 - O_Lyso_12 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 938 - O_Lyso_12 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 944 - O_Lyso_12 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 947 - O_Lyso_12 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 953 - O_Lyso_12 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 956 - O_Lyso_12 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 965 - O_Lyso_12 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 976 - O_Lyso_12 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 990 - O_Lyso_12 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 995 - O_Lyso_12 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 996 - O_Lyso_12 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 998 - O_Lyso_12 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1004 - O_Lyso_12 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1005 - O_Lyso_12 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1007 - O_Lyso_12 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1012 - O_Lyso_12 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1017 - O_Lyso_12 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1024 - O_Lyso_12 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1029 - O_Lyso_12 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1032 - O_Lyso_12 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1040 - O_Lyso_12 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1045 - O_Lyso_12 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1054 - O_Lyso_12 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1060 - O_Lyso_12 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1071 - O_Lyso_12 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1085 - O_Lyso_12 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1097 - O_Lyso_12 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1102 - O_Lyso_12 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1105 - O_Lyso_12 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1111 - O_Lyso_12 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1114 - O_Lyso_12 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1121 - O_Lyso_12 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1128 - O_Lyso_12 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1133 - O_Lyso_12 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1136 - O_Lyso_12 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1147 - O_Lyso_12 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1152 - O_Lyso_12 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1161 - O_Lyso_12 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1172 - O_Lyso_12 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1179 - O_Lyso_12 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1187 - O_Lyso_12 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1194 - O_Lyso_12 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1201 - O_Lyso_12 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1206 - O_Lyso_12 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1217 - O_Lyso_12 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1224 - O_Lyso_12 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1228 - O_Lyso_12 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1235 - O_Lyso_12 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1249 - O_Lyso_12 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1254 - O_Lyso_12 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1255 - O_Lyso_12 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1257 - O_Lyso_12 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1262 - O_Lyso_12 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 100 1274 - O_Lyso_12 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1283 - O_Lyso_12 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 100 1284 - N_Lyso_13 CD1_Lyso_13 1 0.000000e+00 2.753397e-05 ; 0.416859 -2.753397e-05 9.972137e-01 9.967258e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 101 105 - N_Lyso_13 CD2_Lyso_13 1 0.000000e+00 2.204333e-05 ; 0.409204 -2.204333e-05 6.709154e-01 8.892989e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 101 106 - N_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.281809e-05 ; 0.391128 -1.281809e-05 1.000000e+00 9.999300e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 101 110 - N_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.688324e-05 ; 0.400210 -1.688324e-05 9.251495e-02 2.366991e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 111 - N_Lyso_13 CG_Lyso_14 1 0.000000e+00 5.632321e-06 ; 0.365222 -5.632321e-06 3.956630e-01 1.436667e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 112 - N_Lyso_13 CD_Lyso_14 1 2.345199e-03 8.384895e-06 ; 0.391039 1.639842e-01 2.190834e-01 9.031492e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 113 - N_Lyso_13 NE_Lyso_14 1 1.225901e-03 2.659406e-06 ; 0.359795 1.412753e-01 2.097805e-02 7.662250e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 101 114 - N_Lyso_13 CZ_Lyso_14 1 8.648423e-04 1.348578e-06 ; 0.340531 1.386557e-01 1.993624e-02 7.381525e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 101 115 - N_Lyso_13 NH1_Lyso_14 1 6.371823e-04 6.839310e-07 ; 0.319981 1.484073e-01 2.491806e-02 1.390630e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 101 116 - N_Lyso_13 NH2_Lyso_14 1 6.371823e-04 6.839310e-07 ; 0.319981 1.484073e-01 2.491806e-02 1.390630e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 101 117 - N_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.245787e-06 ; 0.322073 -1.245787e-06 4.007500e-06 3.669200e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 101 154 - N_Lyso_13 CA_Lyso_28 1 0.000000e+00 5.679499e-06 ; 0.365476 -5.679499e-06 3.663250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 234 - N_Lyso_13 C_Lyso_28 1 1.460779e-03 7.131709e-06 ; 0.411878 7.480236e-02 5.759702e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 101 235 - N_Lyso_13 O_Lyso_28 1 1.812109e-03 3.737664e-06 ; 0.356782 2.196384e-01 9.628173e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 101 236 - N_Lyso_13 CA_Lyso_29 1 8.128466e-03 7.966135e-05 ; 0.462601 2.073526e-01 7.582108e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 101 238 - N_Lyso_13 CB_Lyso_29 1 7.368468e-03 7.576680e-05 ; 0.466320 1.791494e-01 4.381406e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 101 239 - N_Lyso_13 CG1_Lyso_29 1 4.590721e-03 1.763665e-05 ; 0.395751 2.987347e-01 4.482432e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 240 - N_Lyso_13 CD_Lyso_29 1 2.160537e-03 4.286699e-06 ; 0.354481 2.722329e-01 2.677349e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 101 242 - N_Lyso_13 CE_Lyso_60 1 0.000000e+00 6.134285e-06 ; 0.367830 -6.134285e-06 1.616750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 101 467 - CA_Lyso_13 CB_Lyso_14 1 0.000000e+00 3.529345e-05 ; 0.425573 -3.529345e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 111 - CA_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.554237e-05 ; 0.414259 -2.554237e-05 9.990400e-01 8.591509e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 112 - CA_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.300953e-06 ; 0.363382 -5.300953e-06 6.198015e-01 2.976337e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 113 - CA_Lyso_13 NE_Lyso_14 1 3.025367e-03 1.944555e-05 ; 0.431195 1.176728e-01 1.103308e-01 1.119303e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 102 114 - CA_Lyso_13 CZ_Lyso_14 1 2.515311e-03 1.598067e-05 ; 0.430362 9.897562e-02 4.231574e-02 6.175195e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 115 - CA_Lyso_13 NH1_Lyso_14 1 2.110897e-03 1.106507e-05 ; 0.416787 1.006746e-01 4.132059e-02 5.834017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 102 116 - CA_Lyso_13 NH2_Lyso_14 1 2.110897e-03 1.106507e-05 ; 0.416787 1.006746e-01 4.132059e-02 5.834017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 102 117 - CA_Lyso_13 C_Lyso_14 1 0.000000e+00 1.346828e-05 ; 0.392744 -1.346828e-05 9.999995e-01 9.999917e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 118 - CA_Lyso_13 O_Lyso_14 1 0.000000e+00 1.065446e-05 ; 0.385148 -1.065446e-05 6.436123e-01 6.828519e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 102 119 - CA_Lyso_13 N_Lyso_15 1 0.000000e+00 2.038952e-05 ; 0.406553 -2.038952e-05 6.052371e-01 4.564458e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 102 120 - CA_Lyso_13 CA_Lyso_15 1 0.000000e+00 1.078306e-04 ; 0.467084 -1.078306e-04 5.419459e-01 4.255884e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 121 - CA_Lyso_13 CB_Lyso_15 1 0.000000e+00 1.893476e-04 ; 0.489521 -1.893476e-04 2.451659e-02 1.085011e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 122 - CA_Lyso_13 CG_Lyso_15 1 6.155106e-03 1.120881e-04 ; 0.512925 8.449901e-02 9.184398e-01 1.776048e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 123 - CA_Lyso_13 CD1_Lyso_15 1 0.000000e+00 4.267797e-05 ; 0.432365 -4.267797e-05 3.284441e-02 3.040680e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 124 - CA_Lyso_13 CD2_Lyso_15 1 5.700488e-03 7.434999e-05 ; 0.485171 1.092655e-01 4.980285e-01 5.949826e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 125 - CA_Lyso_13 CE1_Lyso_18 1 0.000000e+00 1.861947e-05 ; 0.403488 -1.861947e-05 8.014250e-05 3.540700e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 151 - CA_Lyso_13 CE2_Lyso_18 1 0.000000e+00 1.861947e-05 ; 0.403488 -1.861947e-05 8.014250e-05 3.540700e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 152 - CA_Lyso_13 CZ_Lyso_18 1 0.000000e+00 1.601698e-05 ; 0.398457 -1.601698e-05 2.994950e-04 2.654050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 153 - CA_Lyso_13 OH_Lyso_18 1 0.000000e+00 5.986927e-06 ; 0.367085 -5.986927e-06 1.006810e-03 1.303762e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 102 154 - CA_Lyso_13 CA_Lyso_28 1 1.366750e-02 1.375672e-04 ; 0.464662 3.394717e-01 9.897791e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 234 - CA_Lyso_13 C_Lyso_28 1 5.526927e-03 2.248089e-05 ; 0.399535 3.396988e-01 9.941608e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 235 - CA_Lyso_13 O_Lyso_28 1 1.437102e-03 1.520689e-06 ; 0.319221 3.395275e-01 9.908540e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 102 236 - CA_Lyso_13 N_Lyso_29 1 9.370814e-03 7.065495e-05 ; 0.442820 3.107078e-01 5.657525e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 102 237 - CA_Lyso_13 CA_Lyso_29 1 1.693100e-02 2.114335e-04 ; 0.481669 3.389465e-01 9.797233e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 238 - CA_Lyso_13 CB_Lyso_29 1 1.997941e-02 2.957212e-04 ; 0.495507 3.374606e-01 9.518193e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 239 - CA_Lyso_13 CG1_Lyso_29 1 4.953358e-03 1.806784e-05 ; 0.392345 3.394949e-01 9.902253e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 240 - CA_Lyso_13 CG2_Lyso_29 1 1.246160e-02 1.431276e-04 ; 0.474998 2.712466e-01 2.626491e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 241 - CA_Lyso_13 CD_Lyso_29 1 3.925977e-03 1.142161e-05 ; 0.377830 3.373713e-01 9.501679e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 242 - CA_Lyso_13 C_Lyso_29 1 0.000000e+00 1.526150e-05 ; 0.396856 -1.526150e-05 4.391275e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 243 - CA_Lyso_13 CD_Lyso_58 1 0.000000e+00 4.885314e-05 ; 0.437261 -4.885314e-05 1.232500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 452 - CA_Lyso_13 CA_Lyso_60 1 0.000000e+00 8.926618e-05 ; 0.459788 -8.926618e-05 1.230800e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 463 - CA_Lyso_13 CD_Lyso_60 1 0.000000e+00 3.421463e-05 ; 0.424474 -3.421463e-05 8.165725e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 466 - CA_Lyso_13 CE_Lyso_60 1 0.000000e+00 3.295475e-05 ; 0.423149 -3.295475e-05 1.060972e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 102 467 - CA_Lyso_13 NZ_Lyso_60 1 0.000000e+00 1.914824e-05 ; 0.404431 -1.914824e-05 6.103500e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 102 468 - CA_Lyso_13 CA_Lyso_63 1 9.062506e-03 2.723160e-04 ; 0.557576 7.539863e-02 5.826873e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 489 - CA_Lyso_13 CB_Lyso_63 1 7.320308e-03 8.479137e-05 ; 0.475668 1.579964e-01 2.903858e-02 2.437500e-06 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 102 490 - CA_Lyso_13 C_Lyso_63 1 0.000000e+00 2.868195e-05 ; 0.418280 -2.868195e-05 4.900000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 102 491 - CA_Lyso_13 CA_Lyso_64 1 0.000000e+00 1.385994e-04 ; 0.476958 -1.385994e-04 8.500000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 102 494 - CB_Lyso_13 CA_Lyso_14 1 0.000000e+00 4.041013e-05 ; 0.430402 -4.041013e-05 9.999970e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 110 - CB_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.346889e-04 ; 0.475822 -1.346889e-04 9.512892e-02 5.146609e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 111 - CB_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.641377e-04 ; 0.503291 -2.641377e-04 8.881065e-03 1.625840e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 112 - CB_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.200431e-04 ; 0.471279 -1.200431e-04 2.005709e-02 3.338058e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 113 - CB_Lyso_13 CZ_Lyso_14 1 0.000000e+00 9.914641e-06 ; 0.382845 -9.914641e-06 6.540000e-05 2.746437e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 115 - CB_Lyso_13 NH1_Lyso_14 1 0.000000e+00 4.919362e-06 ; 0.361126 -4.919362e-06 1.853850e-04 1.734497e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 116 - CB_Lyso_13 NH2_Lyso_14 1 0.000000e+00 4.919362e-06 ; 0.361126 -4.919362e-06 1.853850e-04 1.734497e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 117 - CB_Lyso_13 C_Lyso_14 1 0.000000e+00 1.002270e-05 ; 0.383191 -1.002270e-05 5.791018e-01 5.256602e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 118 - CB_Lyso_13 O_Lyso_14 1 0.000000e+00 2.465852e-05 ; 0.413045 -2.465852e-05 7.931037e-03 1.994122e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 103 119 - CB_Lyso_13 N_Lyso_15 1 0.000000e+00 2.217489e-05 ; 0.409407 -2.217489e-05 2.671705e-02 9.122080e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 120 - CB_Lyso_13 CA_Lyso_15 1 0.000000e+00 1.143537e-04 ; 0.469376 -1.143537e-04 6.212097e-02 1.200373e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 121 - CB_Lyso_13 CB_Lyso_15 1 0.000000e+00 6.754408e-05 ; 0.449227 -6.754408e-05 2.500209e-02 6.040238e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 122 - CB_Lyso_13 CG_Lyso_15 1 3.785834e-03 3.209247e-05 ; 0.451551 1.116503e-01 9.157909e-01 1.044496e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 123 - CB_Lyso_13 CD1_Lyso_15 1 1.562538e-03 8.691189e-06 ; 0.420928 7.022992e-02 1.134290e-01 2.894882e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 103 124 - CB_Lyso_13 CD2_Lyso_15 1 3.119435e-03 1.797376e-05 ; 0.423409 1.353483e-01 6.909015e-01 4.970461e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 103 125 - CB_Lyso_13 N_Lyso_28 1 0.000000e+00 5.269309e-06 ; 0.363200 -5.269309e-06 7.660500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 233 - CB_Lyso_13 CA_Lyso_28 1 1.316326e-02 1.515510e-04 ; 0.475188 2.858303e-01 3.487675e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 234 - CB_Lyso_13 C_Lyso_28 1 7.070765e-03 4.180137e-05 ; 0.425227 2.990077e-01 4.506288e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 235 - CB_Lyso_13 O_Lyso_28 1 3.649505e-03 1.126952e-05 ; 0.381603 2.954627e-01 4.206116e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 103 236 - CB_Lyso_13 N_Lyso_29 1 2.431892e-03 9.856752e-06 ; 0.399299 1.500012e-01 2.485743e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 237 - CB_Lyso_13 CA_Lyso_29 1 1.896972e-02 3.176582e-04 ; 0.505805 2.832057e-01 3.314138e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 238 - CB_Lyso_13 CB_Lyso_29 1 2.000159e-02 3.340924e-04 ; 0.505592 2.993661e-01 4.537809e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 239 - CB_Lyso_13 CG1_Lyso_29 1 5.184059e-03 1.991910e-05 ; 0.395761 3.372952e-01 9.487638e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 240 - CB_Lyso_13 CD_Lyso_29 1 4.747145e-03 1.696711e-05 ; 0.391017 3.320451e-01 8.566845e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 103 242 - CB_Lyso_13 CD_Lyso_58 1 0.000000e+00 1.725583e-05 ; 0.400939 -1.725583e-05 5.000250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 103 452 - CB_Lyso_13 CA_Lyso_60 1 9.492458e-03 1.750053e-04 ; 0.513979 1.287200e-01 1.643372e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 463 - CB_Lyso_13 CG_Lyso_60 1 5.209218e-03 4.187674e-05 ; 0.447576 1.619989e-01 3.138897e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 465 - CB_Lyso_13 CD_Lyso_60 1 5.601270e-03 5.042634e-05 ; 0.456102 1.555448e-01 2.768676e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 466 - CB_Lyso_13 CE_Lyso_60 1 5.602646e-03 5.135653e-05 ; 0.457475 1.528026e-01 2.624904e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 467 - CB_Lyso_13 O_Lyso_60 1 0.000000e+00 3.908052e-06 ; 0.354266 -3.908052e-06 2.710000e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 103 470 - CB_Lyso_13 CA_Lyso_63 1 7.335983e-03 1.113149e-04 ; 0.497564 1.208657e-01 1.410608e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 489 - CB_Lyso_13 CB_Lyso_63 1 3.528146e-03 1.623306e-05 ; 0.407827 1.917046e-01 5.592965e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 103 490 - CB_Lyso_13 N_Lyso_64 1 0.000000e+00 6.320082e-06 ; 0.368746 -6.320082e-06 1.157500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 103 493 - CB_Lyso_13 CA_Lyso_64 1 0.000000e+00 3.242129e-05 ; 0.422574 -3.242129e-05 1.185362e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 103 494 - CB_Lyso_13 CB_Lyso_64 1 0.000000e+00 2.904649e-05 ; 0.418721 -2.904649e-05 3.962500e-06 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 495 - CB_Lyso_13 CB_Lyso_67 1 0.000000e+00 3.076905e-05 ; 0.420736 -3.076905e-05 1.895000e-06 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 103 521 - CB_Lyso_13 CG_Lyso_67 1 0.000000e+00 1.161521e-05 ; 0.387929 -1.161521e-05 5.427500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 522 - CB_Lyso_13 CD1_Lyso_67 1 0.000000e+00 8.342388e-06 ; 0.377376 -8.342388e-06 1.652850e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 523 - CB_Lyso_13 CD2_Lyso_67 1 0.000000e+00 8.342388e-06 ; 0.377376 -8.342388e-06 1.652850e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 524 - CB_Lyso_13 CE1_Lyso_67 1 0.000000e+00 8.842764e-06 ; 0.379212 -8.842764e-06 9.804000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 525 - CB_Lyso_13 CE2_Lyso_67 1 0.000000e+00 8.842764e-06 ; 0.379212 -8.842764e-06 9.804000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 526 - CB_Lyso_13 CZ_Lyso_67 1 0.000000e+00 1.408406e-05 ; 0.394210 -1.408406e-05 4.125000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 103 527 - CG_Lyso_13 O_Lyso_13 1 0.000000e+00 2.681772e-06 ; 0.343322 -2.681772e-06 1.000000e+00 9.996537e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 104 108 - CG_Lyso_13 N_Lyso_14 1 0.000000e+00 3.612499e-06 ; 0.351952 -3.612499e-06 9.999996e-01 9.999734e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 109 - CG_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.512703e-05 ; 0.396564 -1.512703e-05 9.997610e-01 9.875690e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 110 - CG_Lyso_13 CB_Lyso_14 1 0.000000e+00 8.582364e-05 ; 0.458283 -8.582364e-05 5.451473e-01 1.893477e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 111 - CG_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.491168e-05 ; 0.413397 -2.491168e-05 3.767070e-03 8.519757e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 112 - CG_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.907914e-05 ; 0.404309 -1.907914e-05 1.315815e-03 2.183845e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 113 - CG_Lyso_13 C_Lyso_14 1 1.532034e-03 7.620560e-06 ; 0.413161 7.699985e-02 9.334892e-01 2.088545e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 118 - CG_Lyso_13 O_Lyso_14 1 0.000000e+00 1.230654e-05 ; 0.389803 -1.230654e-05 5.414275e-01 1.443876e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 104 119 - CG_Lyso_13 N_Lyso_15 1 3.608833e-03 2.484210e-05 ; 0.436151 1.310645e-01 7.547705e-01 5.901629e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 120 - CG_Lyso_13 CA_Lyso_15 1 6.589553e-03 1.051482e-04 ; 0.501754 1.032405e-01 9.206659e-01 1.236613e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 121 - CG_Lyso_13 CB_Lyso_15 1 7.840329e-03 1.140584e-04 ; 0.494082 1.347353e-01 8.225284e-01 5.988362e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 122 - CG_Lyso_13 CG_Lyso_15 1 1.503156e-03 4.960382e-06 ; 0.385850 1.138762e-01 9.897736e-01 1.081058e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 123 - CG_Lyso_13 CD1_Lyso_15 1 3.692590e-03 2.143328e-05 ; 0.423929 1.590426e-01 8.985240e-01 4.077664e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 104 124 - CG_Lyso_13 CD2_Lyso_15 1 1.107539e-03 2.151764e-06 ; 0.353242 1.425158e-01 9.932270e-01 6.215830e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 104 125 - CG_Lyso_13 CA_Lyso_28 1 1.070759e-02 8.469535e-05 ; 0.446370 3.384259e-01 9.698544e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 234 - CG_Lyso_13 C_Lyso_28 1 8.319506e-03 5.142497e-05 ; 0.428397 3.364814e-01 9.338672e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 235 - CG_Lyso_13 O_Lyso_28 1 5.564889e-03 2.372211e-05 ; 0.402670 3.263620e-01 7.670562e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 104 236 - CG_Lyso_13 N_Lyso_29 1 8.174287e-03 6.255856e-05 ; 0.443921 2.670257e-01 2.419525e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 237 - CG_Lyso_13 CA_Lyso_29 1 3.220371e-02 8.099019e-04 ; 0.541279 3.201249e-01 6.794452e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 238 - CG_Lyso_13 CB_Lyso_29 1 3.148683e-02 7.615113e-04 ; 0.537763 3.254779e-01 7.539818e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 239 - CG_Lyso_13 CG1_Lyso_29 1 7.219711e-03 3.838046e-05 ; 0.417765 3.395232e-01 9.907722e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 240 - CG_Lyso_13 CD_Lyso_29 1 7.789394e-03 4.487350e-05 ; 0.423397 3.380316e-01 9.624479e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 104 242 - CG_Lyso_13 C_Lyso_29 1 0.000000e+00 2.997134e-05 ; 0.419816 -2.997134e-05 2.550000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 243 - CG_Lyso_13 CG1_Lyso_58 1 0.000000e+00 4.419049e-05 ; 0.433621 -4.419049e-05 1.027150e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 450 - CG_Lyso_13 C_Lyso_59 1 0.000000e+00 2.059463e-05 ; 0.406892 -2.059463e-05 2.946750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 460 - CG_Lyso_13 N_Lyso_60 1 0.000000e+00 9.557267e-06 ; 0.381676 -9.557267e-06 2.384025e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 462 - CG_Lyso_13 CA_Lyso_60 1 2.410595e-02 4.335448e-04 ; 0.511861 3.350846e-01 9.088442e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 463 - CG_Lyso_13 CB_Lyso_60 1 1.902908e-02 2.897068e-04 ; 0.497840 3.124760e-01 5.855439e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 464 - CG_Lyso_13 CG_Lyso_60 1 1.390233e-02 1.454523e-04 ; 0.467669 3.321963e-01 8.592065e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 465 - CG_Lyso_13 CD_Lyso_60 1 1.594721e-02 2.060891e-04 ; 0.484427 3.084993e-01 5.419711e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 466 - CG_Lyso_13 CE_Lyso_60 1 1.086071e-02 1.144999e-04 ; 0.468264 2.575441e-01 2.012139e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 467 - CG_Lyso_13 NZ_Lyso_60 1 5.142141e-03 5.430988e-05 ; 0.468406 1.217164e-01 1.434135e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 104 468 - CG_Lyso_13 O_Lyso_60 1 2.582760e-03 1.868076e-05 ; 0.439763 8.927160e-02 7.631205e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 104 470 - CG_Lyso_13 N_Lyso_63 1 0.000000e+00 1.656184e-05 ; 0.399570 -1.656184e-05 5.275000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 488 - CG_Lyso_13 CA_Lyso_63 1 2.906347e-02 6.619957e-04 ; 0.532416 3.189920e-01 6.646414e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 489 - CG_Lyso_13 CB_Lyso_63 1 6.415906e-03 3.031034e-05 ; 0.409627 3.395199e-01 9.907077e-01 2.501125e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 104 490 - CG_Lyso_13 C_Lyso_63 1 4.753844e-03 3.413185e-05 ; 0.439224 1.655274e-01 3.361826e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 491 - CG_Lyso_13 O_Lyso_63 1 2.538049e-03 1.546668e-05 ; 0.427382 1.041221e-01 1.018606e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 104 492 - CG_Lyso_13 N_Lyso_64 1 4.038585e-03 2.866138e-05 ; 0.438374 1.422661e-01 2.138617e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 104 493 - CG_Lyso_13 CA_Lyso_64 1 9.897866e-03 1.490754e-04 ; 0.496948 1.642923e-01 3.282044e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 494 - CG_Lyso_13 CB_Lyso_64 1 8.643863e-03 1.426192e-04 ; 0.504559 1.309718e-01 1.716927e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 495 - CG_Lyso_13 CG_Lyso_64 1 5.702269e-03 4.907688e-05 ; 0.452694 1.656374e-01 3.369023e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 496 - CG_Lyso_13 CD_Lyso_64 1 2.997794e-03 3.181467e-05 ; 0.468782 7.061814e-02 5.309630e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 497 - CG_Lyso_13 OE1_Lyso_64 1 0.000000e+00 3.417052e-06 ; 0.350325 -3.417052e-06 1.207417e-03 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 104 498 - CG_Lyso_13 OE2_Lyso_64 1 0.000000e+00 3.417052e-06 ; 0.350325 -3.417052e-06 1.207417e-03 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 104 499 - CG_Lyso_13 CA_Lyso_67 1 0.000000e+00 6.792741e-05 ; 0.449439 -6.792741e-05 1.058802e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 104 520 - CG_Lyso_13 CB_Lyso_67 1 7.281643e-03 9.872878e-05 ; 0.488318 1.342626e-01 1.830387e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 104 521 - CG_Lyso_13 CG_Lyso_67 1 4.124992e-03 4.318808e-05 ; 0.467724 9.849687e-02 9.130630e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 522 - CG_Lyso_13 CD1_Lyso_67 1 2.672299e-03 1.724617e-05 ; 0.431487 1.035184e-01 1.006718e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 523 - CG_Lyso_13 CD2_Lyso_67 1 2.672299e-03 1.724617e-05 ; 0.431487 1.035184e-01 1.006718e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 524 - CG_Lyso_13 CE1_Lyso_67 1 2.672386e-03 2.400197e-05 ; 0.455923 7.438606e-02 5.713265e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 525 - CG_Lyso_13 CE2_Lyso_67 1 2.672386e-03 2.400197e-05 ; 0.455923 7.438606e-02 5.713265e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 526 - CG_Lyso_13 CZ_Lyso_67 1 0.000000e+00 1.421769e-05 ; 0.394520 -1.421769e-05 7.451100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 104 527 - CD1_Lyso_13 C_Lyso_13 1 0.000000e+00 2.265806e-06 ; 0.338534 -2.265806e-06 9.967662e-01 9.528981e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 107 - CD1_Lyso_13 O_Lyso_13 1 4.911191e-04 8.395119e-07 ; 0.345785 7.182686e-02 6.974317e-01 1.725529e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 108 - CD1_Lyso_13 N_Lyso_14 1 0.000000e+00 1.835673e-06 ; 0.332646 -1.835673e-06 9.223684e-01 3.000829e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 109 - CD1_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.022865e-05 ; 0.383841 -1.022865e-05 9.151442e-01 2.500493e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 110 - CD1_Lyso_13 CB_Lyso_14 1 0.000000e+00 4.153224e-05 ; 0.431385 -4.153224e-05 4.360309e-02 3.440250e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 111 - CD1_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.781219e-05 ; 0.402000 -1.781219e-05 2.465000e-06 7.623947e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 113 - CD1_Lyso_13 C_Lyso_14 1 2.099169e-03 8.116036e-06 ; 0.396171 1.357347e-01 7.278890e-01 5.197362e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 118 - CD1_Lyso_13 O_Lyso_14 1 7.552357e-04 1.277398e-06 ; 0.345176 1.116294e-01 4.609807e-01 5.259807e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 119 - CD1_Lyso_13 N_Lyso_15 1 2.695668e-03 1.422014e-05 ; 0.417227 1.277524e-01 1.739562e-01 1.450668e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 120 - CD1_Lyso_13 CA_Lyso_15 1 8.232178e-03 1.095544e-04 ; 0.486802 1.546463e-01 5.533799e-01 2.735470e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 121 - CD1_Lyso_13 CB_Lyso_15 1 4.172029e-03 5.133583e-05 ; 0.480484 8.476450e-02 1.250711e-01 2.406129e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 122 - CD1_Lyso_13 CG_Lyso_15 1 3.280599e-03 1.639179e-05 ; 0.413471 1.641422e-01 9.265222e-01 3.807779e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 123 - CD1_Lyso_13 CD1_Lyso_15 1 2.465841e-03 1.188053e-05 ; 0.410972 1.279482e-01 2.144114e-01 1.781239e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 105 124 - CD1_Lyso_13 CD2_Lyso_15 1 1.442717e-03 2.623119e-06 ; 0.349360 1.983739e-01 9.572657e-01 2.021905e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 105 125 - CD1_Lyso_13 C_Lyso_27 1 0.000000e+00 7.047672e-06 ; 0.372109 -7.047672e-06 5.227000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 231 - CD1_Lyso_13 N_Lyso_28 1 5.688816e-03 3.055769e-05 ; 0.418488 2.647666e-01 2.315542e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 233 - CD1_Lyso_13 CA_Lyso_28 1 1.665918e-03 2.065324e-06 ; 0.327760 3.359380e-01 9.240521e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 234 - CD1_Lyso_13 C_Lyso_28 1 1.625715e-03 1.969062e-06 ; 0.326489 3.355596e-01 9.172780e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 235 - CD1_Lyso_13 O_Lyso_28 1 1.712991e-03 2.207995e-06 ; 0.329894 3.322401e-01 8.599381e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 236 - CD1_Lyso_13 N_Lyso_29 1 3.032588e-03 6.920468e-06 ; 0.362844 3.322242e-01 8.596727e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 237 - CD1_Lyso_13 CA_Lyso_29 1 1.119779e-02 9.364638e-05 ; 0.450533 3.347447e-01 9.028568e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 238 - CD1_Lyso_13 CB_Lyso_29 1 1.097952e-02 8.988814e-05 ; 0.448938 3.352776e-01 9.122621e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 239 - CD1_Lyso_13 CG1_Lyso_29 1 1.774407e-03 2.334742e-06 ; 0.331028 3.371377e-01 9.458629e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 240 - CD1_Lyso_13 CD_Lyso_29 1 2.589024e-03 4.973905e-06 ; 0.352582 3.369107e-01 9.416953e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 105 242 - CD1_Lyso_13 CD_Lyso_58 1 3.960733e-03 3.402913e-05 ; 0.452563 1.152498e-01 1.264677e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 105 452 - CD1_Lyso_13 CA_Lyso_59 1 0.000000e+00 4.836370e-05 ; 0.436895 -4.836370e-05 1.412500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 456 - CD1_Lyso_13 C_Lyso_59 1 0.000000e+00 6.384052e-06 ; 0.369055 -6.384052e-06 1.322600e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 460 - CD1_Lyso_13 O_Lyso_59 1 0.000000e+00 2.177022e-06 ; 0.337408 -2.177022e-06 6.979000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 461 - CD1_Lyso_13 N_Lyso_60 1 0.000000e+00 2.878647e-06 ; 0.345355 -2.878647e-06 9.696600e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 462 - CD1_Lyso_13 CA_Lyso_60 1 8.941807e-03 6.608212e-05 ; 0.441343 3.024869e-01 4.821714e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 463 - CD1_Lyso_13 CB_Lyso_60 1 2.875398e-03 8.719008e-06 ; 0.380448 2.370658e-01 1.351195e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 464 - CD1_Lyso_13 CG_Lyso_60 1 2.808543e-03 7.136179e-06 ; 0.369400 2.763354e-01 2.899686e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 465 - CD1_Lyso_13 CD_Lyso_60 1 1.942084e-03 4.161061e-06 ; 0.359051 2.266063e-01 1.102523e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 466 - CD1_Lyso_13 CE_Lyso_60 1 1.874577e-03 4.604526e-06 ; 0.367322 1.907927e-01 5.494660e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 467 - CD1_Lyso_13 NZ_Lyso_60 1 1.182091e-03 3.284330e-06 ; 0.374944 1.063641e-01 1.063995e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 105 468 - CD1_Lyso_13 C_Lyso_60 1 2.852414e-03 1.637142e-05 ; 0.423135 1.242449e-01 1.506412e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 469 - CD1_Lyso_13 O_Lyso_60 1 1.039367e-03 2.000143e-06 ; 0.352681 1.350258e-01 1.857756e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 470 - CD1_Lyso_13 CA_Lyso_61 1 0.000000e+00 3.541805e-05 ; 0.425698 -3.541805e-05 5.198500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 472 - CD1_Lyso_13 CA_Lyso_63 1 1.289870e-02 1.236424e-04 ; 0.460897 3.364067e-01 9.325124e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 489 - CD1_Lyso_13 CB_Lyso_63 1 1.854723e-03 2.535198e-06 ; 0.333136 3.392238e-01 9.850201e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 105 490 - CD1_Lyso_13 C_Lyso_63 1 3.963897e-03 1.731776e-05 ; 0.404323 2.268261e-01 1.107245e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 491 - CD1_Lyso_13 O_Lyso_63 1 1.048232e-03 2.108585e-06 ; 0.355295 1.302759e-01 1.693850e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 105 492 - CD1_Lyso_13 N_Lyso_64 1 1.768521e-03 5.117600e-06 ; 0.377493 1.527897e-01 2.624249e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 493 - CD1_Lyso_13 CA_Lyso_64 1 4.480807e-03 2.784212e-05 ; 0.428770 1.802811e-01 4.478888e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 494 - CD1_Lyso_13 CB_Lyso_64 1 2.626254e-03 1.242668e-05 ; 0.409735 1.387581e-01 1.997596e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 495 - CD1_Lyso_13 CG_Lyso_64 1 1.065327e-03 1.652821e-06 ; 0.340244 1.716642e-01 3.787917e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 496 - CD1_Lyso_13 CD_Lyso_64 1 1.174179e-03 2.766041e-06 ; 0.364771 1.246091e-01 1.517118e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 497 - CD1_Lyso_13 OE1_Lyso_64 1 3.259287e-04 3.616036e-07 ; 0.321750 7.344335e-02 5.609487e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 105 498 - CD1_Lyso_13 OE2_Lyso_64 1 3.259287e-04 3.616036e-07 ; 0.321750 7.344335e-02 5.609487e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 105 499 - CD1_Lyso_13 C_Lyso_64 1 0.000000e+00 7.160709e-06 ; 0.372603 -7.160709e-06 4.462500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 500 - CD1_Lyso_13 N_Lyso_67 1 0.000000e+00 4.372393e-06 ; 0.357597 -4.372393e-06 2.648250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 105 519 - CD1_Lyso_13 CA_Lyso_67 1 4.455786e-03 6.851480e-05 ; 0.498666 7.244429e-02 5.501563e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 105 520 - CD1_Lyso_13 CB_Lyso_67 1 2.314474e-03 9.844723e-06 ; 0.402524 1.360320e-01 1.894462e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 105 521 - CD1_Lyso_13 CG_Lyso_67 1 1.839577e-03 7.940670e-06 ; 0.403512 1.065415e-01 1.067671e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 522 - CD1_Lyso_13 CD1_Lyso_67 1 1.324910e-03 4.069993e-06 ; 0.381272 1.078249e-01 1.094652e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 523 - CD1_Lyso_13 CD2_Lyso_67 1 1.324910e-03 4.069993e-06 ; 0.381272 1.078249e-01 1.094652e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 524 - CD1_Lyso_13 CZ_Lyso_67 1 0.000000e+00 5.949096e-06 ; 0.366891 -5.949096e-06 2.430425e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 105 527 - CD2_Lyso_13 C_Lyso_13 1 0.000000e+00 2.767119e-06 ; 0.344220 -2.767119e-06 9.999547e-01 9.982039e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 107 - CD2_Lyso_13 O_Lyso_13 1 0.000000e+00 4.840354e-06 ; 0.360639 -4.840354e-06 4.896197e-01 2.296040e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 108 - CD2_Lyso_13 N_Lyso_14 1 0.000000e+00 2.575444e-06 ; 0.342167 -2.575444e-06 3.117243e-01 4.923970e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 109 - CD2_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.335087e-05 ; 0.392457 -1.335087e-05 3.548568e-01 2.667627e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 110 - CD2_Lyso_13 CB_Lyso_14 1 0.000000e+00 4.321043e-06 ; 0.357245 -4.321043e-06 3.068307e-03 1.725245e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 111 - CD2_Lyso_13 C_Lyso_14 1 0.000000e+00 1.255788e-06 ; 0.322287 -1.255788e-06 3.113047e-02 2.362414e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 118 - CD2_Lyso_13 O_Lyso_14 1 0.000000e+00 1.962497e-06 ; 0.334504 -1.962497e-06 1.362580e-02 3.279132e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 119 - CD2_Lyso_13 N_Lyso_15 1 0.000000e+00 1.942969e-06 ; 0.334225 -1.942969e-06 1.315836e-02 8.460117e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 120 - CD2_Lyso_13 CA_Lyso_15 1 0.000000e+00 2.923987e-05 ; 0.418952 -2.923987e-05 1.066105e-01 3.020225e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 121 - CD2_Lyso_13 CB_Lyso_15 1 3.442448e-03 4.051361e-05 ; 0.476931 7.312634e-02 1.173273e-01 2.830385e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 122 - CD2_Lyso_13 CG_Lyso_15 1 2.020088e-03 6.854513e-06 ; 0.387645 1.488346e-01 9.559329e-01 5.290730e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 123 - CD2_Lyso_13 CD1_Lyso_15 1 2.469282e-03 9.208322e-06 ; 0.393793 1.655393e-01 7.351880e-01 2.940462e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 124 - CD2_Lyso_13 CD2_Lyso_15 1 1.246705e-03 2.312478e-06 ; 0.350525 1.680312e-01 9.640957e-01 3.673612e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 125 - CD2_Lyso_13 C_Lyso_27 1 0.000000e+00 7.972723e-06 ; 0.375953 -7.972723e-06 1.433000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 231 - CD2_Lyso_13 CA_Lyso_28 1 1.690197e-03 3.300705e-06 ; 0.353545 2.163756e-01 9.036266e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 234 - CD2_Lyso_13 C_Lyso_28 1 1.297040e-03 2.083854e-06 ; 0.342231 2.018270e-01 6.809671e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 235 - CD2_Lyso_13 O_Lyso_28 1 1.103375e-03 1.717211e-06 ; 0.340421 1.772405e-01 4.221747e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 236 - CD2_Lyso_13 N_Lyso_29 1 1.452156e-03 2.830704e-06 ; 0.353438 1.862397e-01 5.029102e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 237 - CD2_Lyso_13 CA_Lyso_29 1 6.190758e-03 4.861773e-05 ; 0.445836 1.970756e-01 6.208700e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 238 - CD2_Lyso_13 CB_Lyso_29 1 5.324321e-03 3.487460e-05 ; 0.432554 2.032167e-01 6.996191e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 239 - CD2_Lyso_13 CG1_Lyso_29 1 2.265024e-03 4.421784e-06 ; 0.353526 2.900601e-01 3.786664e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 240 - CD2_Lyso_13 CG2_Lyso_29 1 0.000000e+00 9.300522e-06 ; 0.380811 -9.300522e-06 7.819950e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 241 - CD2_Lyso_13 CD_Lyso_29 1 2.489651e-03 5.582840e-06 ; 0.361787 2.775632e-01 2.969752e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 242 - CD2_Lyso_13 CG1_Lyso_58 1 0.000000e+00 1.517512e-05 ; 0.396668 -1.517512e-05 1.650475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 450 - CD2_Lyso_13 CD_Lyso_58 1 0.000000e+00 9.903288e-06 ; 0.382809 -9.903288e-06 4.918725e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 452 - CD2_Lyso_13 CA_Lyso_59 1 0.000000e+00 4.487722e-05 ; 0.434179 -4.487722e-05 3.730000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 456 - CD2_Lyso_13 O_Lyso_59 1 0.000000e+00 1.919985e-06 ; 0.333894 -1.919985e-06 2.160275e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 461 - CD2_Lyso_13 N_Lyso_60 1 3.485348e-03 2.095704e-05 ; 0.426430 1.449113e-01 2.251500e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 462 - CD2_Lyso_13 CA_Lyso_60 1 6.188941e-03 2.847618e-05 ; 0.407828 3.362722e-01 9.300765e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 463 - CD2_Lyso_13 CB_Lyso_60 1 4.149878e-03 1.290791e-05 ; 0.382065 3.335452e-01 8.820412e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 464 - CD2_Lyso_13 CG_Lyso_60 1 2.383213e-03 4.240984e-06 ; 0.348111 3.348104e-01 9.040102e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 465 - CD2_Lyso_13 CD_Lyso_60 1 2.835409e-03 6.077429e-06 ; 0.359074 3.307132e-01 8.347820e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 466 - CD2_Lyso_13 CE_Lyso_60 1 2.648248e-03 5.810059e-06 ; 0.360471 3.017705e-01 4.755005e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 467 - CD2_Lyso_13 NZ_Lyso_60 1 2.221628e-03 5.737914e-06 ; 0.370408 2.150447e-01 8.805415e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 106 468 - CD2_Lyso_13 C_Lyso_60 1 6.241922e-03 4.373459e-05 ; 0.437439 2.227161e-01 1.022198e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 469 - CD2_Lyso_13 O_Lyso_60 1 2.131845e-03 5.619096e-06 ; 0.371665 2.022016e-01 6.859459e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 470 - CD2_Lyso_13 N_Lyso_63 1 0.000000e+00 5.702691e-06 ; 0.365600 -5.702691e-06 1.072500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 488 - CD2_Lyso_13 CA_Lyso_63 1 1.170553e-02 1.241719e-04 ; 0.468747 2.758662e-01 2.873351e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 489 - CD2_Lyso_13 CB_Lyso_63 1 3.476188e-03 9.081105e-06 ; 0.371113 3.326656e-01 8.670834e-01 2.496575e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 106 490 - CD2_Lyso_13 C_Lyso_63 1 1.848078e-03 4.916298e-06 ; 0.372237 1.736771e-01 3.939123e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 491 - CD2_Lyso_13 O_Lyso_63 1 8.580183e-04 1.411345e-06 ; 0.343576 1.304067e-01 1.698164e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 106 492 - CD2_Lyso_13 N_Lyso_64 1 1.430431e-03 3.301885e-06 ; 0.363537 1.549216e-01 2.735323e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 493 - CD2_Lyso_13 CA_Lyso_64 1 3.116981e-03 1.427413e-05 ; 0.407508 1.701605e-01 3.678765e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 494 - CD2_Lyso_13 CB_Lyso_64 1 2.577096e-03 1.158072e-05 ; 0.406226 1.433725e-01 2.185126e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 495 - CD2_Lyso_13 CG_Lyso_64 1 1.622410e-03 3.694113e-06 ; 0.362709 1.781358e-01 4.295894e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 496 - CD2_Lyso_13 CD_Lyso_64 1 2.039017e-03 8.600175e-06 ; 0.401958 1.208578e-01 1.410389e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 497 - CD2_Lyso_13 C_Lyso_64 1 0.000000e+00 5.903438e-06 ; 0.366656 -5.903438e-06 2.590725e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 500 - CD2_Lyso_13 N_Lyso_67 1 0.000000e+00 4.750509e-06 ; 0.360077 -4.750509e-06 1.064500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 106 519 - CD2_Lyso_13 CA_Lyso_67 1 5.411343e-03 7.277384e-05 ; 0.487654 1.005946e-01 9.510785e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 106 520 - CD2_Lyso_13 CB_Lyso_67 1 1.525151e-03 4.247893e-06 ; 0.375097 1.368965e-01 1.926577e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 106 521 - CD2_Lyso_13 CG_Lyso_67 1 1.493292e-03 4.516955e-06 ; 0.380292 1.234194e-01 1.482424e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 522 - CD2_Lyso_13 CD1_Lyso_67 1 9.446229e-04 1.994367e-06 ; 0.358172 1.118541e-01 1.183866e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 523 - CD2_Lyso_13 CD2_Lyso_67 1 9.446229e-04 1.994367e-06 ; 0.358172 1.118541e-01 1.183866e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 524 - CD2_Lyso_13 CE1_Lyso_67 1 1.344253e-03 5.469825e-06 ; 0.399560 8.259023e-02 6.701450e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 525 - CD2_Lyso_13 CE2_Lyso_67 1 1.344253e-03 5.469825e-06 ; 0.399560 8.259023e-02 6.701450e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 106 526 - C_Lyso_13 CG_Lyso_14 1 0.000000e+00 3.413107e-06 ; 0.350291 -3.413107e-06 9.999930e-01 9.996489e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 112 - C_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.133670e-06 ; 0.319551 -1.133670e-06 8.510855e-01 4.189028e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 113 - C_Lyso_13 NE_Lyso_14 1 5.088603e-04 7.162188e-07 ; 0.334766 9.038397e-02 1.047642e-01 1.806834e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 114 - C_Lyso_13 CZ_Lyso_14 1 5.149965e-04 9.365424e-07 ; 0.349371 7.079801e-02 2.269294e-02 5.727960e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 107 115 - C_Lyso_13 NH1_Lyso_14 1 0.000000e+00 2.700854e-06 ; 0.343525 -2.700854e-06 1.445184e-02 4.447792e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 116 - C_Lyso_13 NH2_Lyso_14 1 0.000000e+00 2.700854e-06 ; 0.343525 -2.700854e-06 1.445184e-02 4.447792e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 117 - C_Lyso_13 O_Lyso_14 1 0.000000e+00 6.137149e-06 ; 0.367844 -6.137149e-06 9.859474e-01 8.987386e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 107 119 - C_Lyso_13 N_Lyso_15 1 0.000000e+00 4.125571e-06 ; 0.355869 -4.125571e-06 9.992302e-01 9.408657e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 120 - C_Lyso_13 CA_Lyso_15 1 0.000000e+00 2.030505e-05 ; 0.406412 -2.030505e-05 9.176695e-01 7.374956e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 107 121 - C_Lyso_13 CB_Lyso_15 1 0.000000e+00 1.497486e-05 ; 0.396230 -1.497486e-05 1.187336e-01 1.501108e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 122 - C_Lyso_13 CG_Lyso_15 1 1.977794e-03 1.348688e-05 ; 0.435467 7.250877e-02 9.030879e-01 2.204915e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 107 123 - C_Lyso_13 CD1_Lyso_15 1 0.000000e+00 5.173073e-06 ; 0.362643 -5.173073e-06 1.554761e-02 2.663732e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 107 124 - C_Lyso_13 CD2_Lyso_15 1 1.438953e-03 7.064817e-06 ; 0.412264 7.327107e-02 3.058759e-01 7.358164e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 107 125 - C_Lyso_13 CE1_Lyso_18 1 0.000000e+00 4.882512e-06 ; 0.360900 -4.882512e-06 4.027500e-06 2.965425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 107 151 - C_Lyso_13 CE2_Lyso_18 1 0.000000e+00 4.882512e-06 ; 0.360900 -4.882512e-06 4.027500e-06 2.965425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 107 152 - C_Lyso_13 CZ_Lyso_18 1 0.000000e+00 4.266122e-06 ; 0.356864 -4.266122e-06 1.932500e-05 3.390750e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 107 153 - C_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.816661e-06 ; 0.332358 -1.816661e-06 2.705500e-05 1.027725e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 107 154 - C_Lyso_13 N_Lyso_28 1 0.000000e+00 2.081177e-06 ; 0.336144 -2.081177e-06 1.090750e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 233 - C_Lyso_13 CA_Lyso_28 1 9.373616e-03 7.193345e-05 ; 0.444124 3.053680e-01 5.099547e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 234 - C_Lyso_13 C_Lyso_28 1 6.672846e-03 3.508248e-05 ; 0.416994 3.173014e-01 6.431461e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 107 235 - C_Lyso_13 O_Lyso_28 1 2.073311e-03 3.205575e-06 ; 0.340048 3.352455e-01 9.116913e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 107 236 - C_Lyso_13 N_Lyso_29 1 0.000000e+00 2.153669e-06 ; 0.337105 -2.153669e-06 7.938000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 107 237 - C_Lyso_13 CA_Lyso_29 1 6.356004e-03 9.596513e-05 ; 0.497151 1.052434e-01 1.041059e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 107 238 - C_Lyso_13 CB_Lyso_29 1 0.000000e+00 2.146488e-05 ; 0.408298 -2.146488e-05 1.896250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 107 239 - C_Lyso_13 CG1_Lyso_29 1 7.977621e-03 7.540025e-05 ; 0.459815 2.110153e-01 8.141823e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 240 - C_Lyso_13 CG2_Lyso_29 1 0.000000e+00 5.942414e-06 ; 0.366857 -5.942414e-06 2.453250e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 107 241 - C_Lyso_13 CD_Lyso_29 1 5.055220e-03 3.619244e-05 ; 0.439015 1.765234e-01 4.163285e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 107 242 - C_Lyso_13 CG_Lyso_60 1 0.000000e+00 1.305506e-05 ; 0.391725 -1.305506e-05 1.207500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 465 - C_Lyso_13 CD_Lyso_60 1 0.000000e+00 9.407672e-06 ; 0.381174 -9.407672e-06 5.436500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 466 - C_Lyso_13 CE_Lyso_60 1 0.000000e+00 8.761671e-06 ; 0.378921 -8.761671e-06 1.067000e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 107 467 - O_Lyso_13 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 108 - O_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.533075e-05 ; 0.397006 -1.533075e-05 9.999988e-01 9.998810e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 111 - O_Lyso_13 CG_Lyso_14 1 0.000000e+00 1.893150e-06 ; 0.333502 -1.893150e-06 9.837977e-01 6.576392e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 112 - O_Lyso_13 CD_Lyso_14 1 0.000000e+00 2.232135e-06 ; 0.338112 -2.232135e-06 3.518896e-01 1.520325e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 113 - O_Lyso_13 NE_Lyso_14 1 0.000000e+00 1.504184e-07 ; 0.270048 -1.504184e-07 2.642848e-02 1.845937e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 108 114 - O_Lyso_13 CZ_Lyso_14 1 0.000000e+00 3.554269e-07 ; 0.290110 -3.554269e-07 1.672296e-02 9.038092e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 108 115 - O_Lyso_13 NH1_Lyso_14 1 0.000000e+00 1.474526e-07 ; 0.269601 -1.474526e-07 9.258005e-03 5.736692e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 108 116 - O_Lyso_13 NH2_Lyso_14 1 0.000000e+00 1.474526e-07 ; 0.269601 -1.474526e-07 9.258005e-03 5.736692e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 108 117 - O_Lyso_13 C_Lyso_14 1 0.000000e+00 2.253582e-06 ; 0.338381 -2.253582e-06 1.000000e+00 9.812797e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 108 118 - O_Lyso_13 O_Lyso_14 1 0.000000e+00 5.479085e-05 ; 0.441461 -5.479085e-05 9.152741e-01 8.723440e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 108 119 - O_Lyso_13 N_Lyso_15 1 0.000000e+00 1.155046e-06 ; 0.320049 -1.155046e-06 7.253975e-01 5.896637e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 108 120 - O_Lyso_13 CA_Lyso_15 1 0.000000e+00 7.745578e-06 ; 0.375049 -7.745578e-06 3.280919e-01 4.422664e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 108 121 - O_Lyso_13 CB_Lyso_15 1 0.000000e+00 5.258616e-06 ; 0.363139 -5.258616e-06 1.327564e-01 1.501041e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 122 - O_Lyso_13 CG_Lyso_15 1 0.000000e+00 6.138822e-06 ; 0.367853 -6.138822e-06 5.521545e-01 2.289298e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 108 123 - O_Lyso_13 CD1_Lyso_15 1 0.000000e+00 5.006810e-06 ; 0.361657 -5.006810e-06 5.113768e-02 4.618193e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 108 124 - O_Lyso_13 CD2_Lyso_15 1 0.000000e+00 2.751528e-06 ; 0.344058 -2.751528e-06 1.362016e-01 1.033142e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 108 125 - O_Lyso_13 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 127 - O_Lyso_13 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 136 - O_Lyso_13 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 144 - O_Lyso_13 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 156 - O_Lyso_13 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 165 - O_Lyso_13 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 170 - O_Lyso_13 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 171 - O_Lyso_13 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 173 - O_Lyso_13 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 180 - O_Lyso_13 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 186 - O_Lyso_13 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 187 - O_Lyso_13 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 189 - O_Lyso_13 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 193 - O_Lyso_13 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 205 - O_Lyso_13 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 217 - O_Lyso_13 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 224 - O_Lyso_13 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 232 - O_Lyso_13 CA_Lyso_28 1 0.000000e+00 2.502861e-06 ; 0.341352 -2.502861e-06 2.720625e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 234 - O_Lyso_13 O_Lyso_28 1 7.261168e-03 4.892356e-05 ; 0.434596 2.694231e-01 2.534993e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 108 236 - O_Lyso_13 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 244 - O_Lyso_13 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 248 - O_Lyso_13 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 258 - O_Lyso_13 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 266 - O_Lyso_13 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 274 - O_Lyso_13 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 281 - O_Lyso_13 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 290 - O_Lyso_13 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 296 - O_Lyso_13 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 303 - O_Lyso_13 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 309 - O_Lyso_13 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 317 - O_Lyso_13 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 322 - O_Lyso_13 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 325 - O_Lyso_13 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 330 - O_Lyso_13 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 335 - O_Lyso_13 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 344 - O_Lyso_13 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 350 - O_Lyso_13 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 356 - O_Lyso_13 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 357 - O_Lyso_13 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 359 - O_Lyso_13 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 367 - O_Lyso_13 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 372 - O_Lyso_13 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 373 - O_Lyso_13 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 375 - O_Lyso_13 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 384 - O_Lyso_13 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 389 - O_Lyso_13 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 397 - O_Lyso_13 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 401 - O_Lyso_13 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 412 - O_Lyso_13 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 417 - O_Lyso_13 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 420 - O_Lyso_13 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 427 - O_Lyso_13 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 432 - O_Lyso_13 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 435 - O_Lyso_13 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 439 - O_Lyso_13 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 446 - O_Lyso_13 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 454 - O_Lyso_13 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 461 - O_Lyso_13 CG_Lyso_60 1 0.000000e+00 4.008002e-06 ; 0.355013 -4.008002e-06 1.952500e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 465 - O_Lyso_13 CD_Lyso_60 1 0.000000e+00 2.734205e-06 ; 0.343877 -2.734205e-06 1.273850e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 466 - O_Lyso_13 CE_Lyso_60 1 0.000000e+00 2.605945e-06 ; 0.342503 -2.605945e-06 1.940100e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 108 467 - O_Lyso_13 NZ_Lyso_60 1 0.000000e+00 1.225614e-06 ; 0.321635 -1.225614e-06 5.526500e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 108 468 - O_Lyso_13 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 470 - O_Lyso_13 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 475 - O_Lyso_13 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 476 - O_Lyso_13 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 478 - O_Lyso_13 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 484 - O_Lyso_13 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 485 - O_Lyso_13 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 487 - O_Lyso_13 CB_Lyso_63 1 0.000000e+00 1.886712e-06 ; 0.333408 -1.886712e-06 2.500525e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 108 490 - O_Lyso_13 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 492 - O_Lyso_13 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 498 - O_Lyso_13 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 499 - O_Lyso_13 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 501 - O_Lyso_13 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 510 - O_Lyso_13 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 518 - O_Lyso_13 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 529 - O_Lyso_13 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 534 - O_Lyso_13 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 537 - O_Lyso_13 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 543 - O_Lyso_13 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 546 - O_Lyso_13 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 551 - O_Lyso_13 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 552 - O_Lyso_13 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 554 - O_Lyso_13 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 561 - O_Lyso_13 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 566 - O_Lyso_13 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 567 - O_Lyso_13 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 569 - O_Lyso_13 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 574 - O_Lyso_13 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 579 - O_Lyso_13 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 586 - O_Lyso_13 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 597 - O_Lyso_13 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 601 - O_Lyso_13 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 609 - O_Lyso_13 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 617 - O_Lyso_13 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 628 - O_Lyso_13 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 633 - O_Lyso_13 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 636 - O_Lyso_13 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 641 - O_Lyso_13 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 650 - O_Lyso_13 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 658 - O_Lyso_13 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 667 - O_Lyso_13 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 674 - O_Lyso_13 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 681 - O_Lyso_13 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 693 - O_Lyso_13 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 698 - O_Lyso_13 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 699 - O_Lyso_13 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 701 - O_Lyso_13 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 707 - O_Lyso_13 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 715 - O_Lyso_13 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 720 - O_Lyso_13 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 721 - O_Lyso_13 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 723 - O_Lyso_13 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 728 - O_Lyso_13 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 735 - O_Lyso_13 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 746 - O_Lyso_13 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 757 - O_Lyso_13 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 762 - O_Lyso_13 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 767 - O_Lyso_13 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 772 - O_Lyso_13 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 780 - O_Lyso_13 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 785 - O_Lyso_13 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 788 - O_Lyso_13 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 796 - O_Lyso_13 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 803 - O_Lyso_13 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 814 - O_Lyso_13 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 820 - O_Lyso_13 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 823 - O_Lyso_13 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 831 - O_Lyso_13 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 835 - O_Lyso_13 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 841 - O_Lyso_13 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 842 - O_Lyso_13 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 844 - O_Lyso_13 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 851 - O_Lyso_13 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 855 - O_Lyso_13 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 862 - O_Lyso_13 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 867 - O_Lyso_13 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 871 - O_Lyso_13 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 882 - O_Lyso_13 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 889 - O_Lyso_13 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 894 - O_Lyso_13 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 897 - O_Lyso_13 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 903 - O_Lyso_13 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 911 - O_Lyso_13 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 922 - O_Lyso_13 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 930 - O_Lyso_13 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 938 - O_Lyso_13 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 944 - O_Lyso_13 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 947 - O_Lyso_13 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 953 - O_Lyso_13 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 956 - O_Lyso_13 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 965 - O_Lyso_13 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 976 - O_Lyso_13 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 990 - O_Lyso_13 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 995 - O_Lyso_13 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 996 - O_Lyso_13 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 998 - O_Lyso_13 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1004 - O_Lyso_13 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1005 - O_Lyso_13 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1007 - O_Lyso_13 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1012 - O_Lyso_13 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1017 - O_Lyso_13 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1024 - O_Lyso_13 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1029 - O_Lyso_13 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1032 - O_Lyso_13 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1040 - O_Lyso_13 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1045 - O_Lyso_13 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1054 - O_Lyso_13 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1060 - O_Lyso_13 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1071 - O_Lyso_13 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1085 - O_Lyso_13 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1097 - O_Lyso_13 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1102 - O_Lyso_13 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1105 - O_Lyso_13 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1111 - O_Lyso_13 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1114 - O_Lyso_13 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1121 - O_Lyso_13 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1128 - O_Lyso_13 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1133 - O_Lyso_13 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1136 - O_Lyso_13 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1147 - O_Lyso_13 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1152 - O_Lyso_13 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1161 - O_Lyso_13 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1172 - O_Lyso_13 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1179 - O_Lyso_13 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1187 - O_Lyso_13 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1194 - O_Lyso_13 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1201 - O_Lyso_13 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1206 - O_Lyso_13 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1217 - O_Lyso_13 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1224 - O_Lyso_13 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1228 - O_Lyso_13 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1235 - O_Lyso_13 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1249 - O_Lyso_13 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1254 - O_Lyso_13 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1255 - O_Lyso_13 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1257 - O_Lyso_13 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1262 - O_Lyso_13 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 108 1274 - O_Lyso_13 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1283 - O_Lyso_13 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 108 1284 - N_Lyso_14 CD_Lyso_14 1 0.000000e+00 1.099041e-06 ; 0.318726 -1.099041e-06 9.998317e-01 9.432331e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 109 113 - N_Lyso_14 NE_Lyso_14 1 0.000000e+00 2.991452e-07 ; 0.285972 -2.991452e-07 1.917094e-01 6.791325e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 109 114 - N_Lyso_14 CZ_Lyso_14 1 0.000000e+00 7.348285e-07 ; 0.308211 -7.348285e-07 1.572288e-02 5.865047e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 115 - N_Lyso_14 NH1_Lyso_14 1 0.000000e+00 8.048502e-06 ; 0.376250 -8.048502e-06 5.394410e-03 3.746677e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 109 116 - N_Lyso_14 NH2_Lyso_14 1 0.000000e+00 8.048502e-06 ; 0.376250 -8.048502e-06 5.394410e-03 3.746677e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 109 117 - N_Lyso_14 CA_Lyso_15 1 0.000000e+00 1.100602e-05 ; 0.386191 -1.100602e-05 1.000000e+00 9.999748e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 109 121 - N_Lyso_14 CB_Lyso_15 1 0.000000e+00 2.915594e-05 ; 0.418852 -2.915594e-05 3.217059e-02 1.964163e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 109 122 - N_Lyso_14 CG_Lyso_15 1 2.401482e-03 1.860364e-05 ; 0.444822 7.749984e-02 8.537834e-01 1.891733e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 109 123 - N_Lyso_14 CD1_Lyso_15 1 0.000000e+00 8.439137e-06 ; 0.377739 -8.439137e-06 6.098325e-03 1.419931e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 109 124 - N_Lyso_14 CD2_Lyso_15 1 2.059728e-03 1.058767e-05 ; 0.415431 1.001750e-01 1.832445e-01 2.612466e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 109 125 - N_Lyso_14 CD1_Lyso_18 1 0.000000e+00 1.633780e-06 ; 0.329432 -1.633780e-06 7.753675e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 149 - N_Lyso_14 CD2_Lyso_18 1 0.000000e+00 1.633780e-06 ; 0.329432 -1.633780e-06 7.753675e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 150 - N_Lyso_14 CE1_Lyso_18 1 3.165061e-03 1.376025e-05 ; 0.403993 1.820027e-01 4.631372e-02 1.250250e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 151 - N_Lyso_14 CE2_Lyso_18 1 3.165061e-03 1.376025e-05 ; 0.403993 1.820027e-01 4.631372e-02 1.250250e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 152 - N_Lyso_14 OH_Lyso_18 1 0.000000e+00 7.126597e-07 ; 0.307426 -7.126597e-07 8.176025e-04 7.242875e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 109 154 - N_Lyso_14 C_Lyso_27 1 0.000000e+00 3.072304e-06 ; 0.347234 -3.072304e-06 1.415000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 231 - N_Lyso_14 N_Lyso_28 1 3.468369e-03 1.176587e-05 ; 0.387629 2.556035e-01 1.937626e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 109 233 - N_Lyso_14 CA_Lyso_28 1 3.792819e-03 1.059536e-05 ; 0.375283 3.394285e-01 9.889483e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 109 234 - N_Lyso_14 C_Lyso_28 1 2.498508e-03 4.608113e-06 ; 0.350193 3.386712e-01 9.744925e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 109 235 - N_Lyso_14 O_Lyso_28 1 4.543369e-04 1.520370e-07 ; 0.263489 3.394272e-01 9.889238e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 109 236 - N_Lyso_14 CA_Lyso_29 1 8.729575e-03 9.931604e-05 ; 0.474247 1.918257e-01 5.606152e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 109 238 - N_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.193221e-05 ; 0.388800 -1.193221e-05 2.999750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 109 239 - N_Lyso_14 CG1_Lyso_29 1 4.183596e-03 3.115144e-05 ; 0.441897 1.404628e-01 2.064924e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 109 240 - N_Lyso_14 CG2_Lyso_29 1 0.000000e+00 3.947633e-06 ; 0.354564 -3.947633e-06 7.372250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 109 241 - N_Lyso_14 CD_Lyso_29 1 2.695017e-03 1.664113e-05 ; 0.428322 1.091139e-01 1.122437e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 109 242 - N_Lyso_14 CB_Lyso_63 1 0.000000e+00 5.143570e-06 ; 0.362470 -5.143570e-06 4.127500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 109 490 - CA_Lyso_14 NE_Lyso_14 1 0.000000e+00 4.421031e-06 ; 0.357926 -4.421031e-06 9.999702e-01 9.994444e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 114 - CA_Lyso_14 CZ_Lyso_14 1 0.000000e+00 7.412573e-06 ; 0.373678 -7.412573e-06 2.740544e-01 5.118702e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 115 - CA_Lyso_14 NH1_Lyso_14 1 0.000000e+00 1.991170e-05 ; 0.405750 -1.991170e-05 2.911837e-02 7.857038e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 116 - CA_Lyso_14 NH2_Lyso_14 1 0.000000e+00 1.991170e-05 ; 0.405750 -1.991170e-05 2.911837e-02 7.857038e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 117 - CA_Lyso_14 CB_Lyso_15 1 0.000000e+00 3.399091e-05 ; 0.424242 -3.399091e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 122 - CA_Lyso_14 CG_Lyso_15 1 0.000000e+00 2.970470e-05 ; 0.419503 -2.970470e-05 1.000000e+00 9.968913e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 123 - CA_Lyso_14 CD1_Lyso_15 1 0.000000e+00 5.990644e-05 ; 0.444757 -5.990644e-05 1.526412e-01 2.064113e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 110 124 - CA_Lyso_14 CD2_Lyso_15 1 0.000000e+00 2.034974e-05 ; 0.406487 -2.034974e-05 9.929337e-01 4.962131e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 110 125 - CA_Lyso_14 C_Lyso_15 1 0.000000e+00 1.744832e-05 ; 0.401310 -1.744832e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 126 - CA_Lyso_14 O_Lyso_15 1 0.000000e+00 8.240412e-06 ; 0.376989 -8.240412e-06 5.595000e-06 7.637186e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 110 127 - CA_Lyso_14 N_Lyso_16 1 0.000000e+00 3.343494e-06 ; 0.349690 -3.343494e-06 1.000000e+00 4.355739e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 128 - CA_Lyso_14 CA_Lyso_16 1 0.000000e+00 2.977051e-05 ; 0.419581 -2.977051e-05 9.999329e-01 4.225720e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 129 - CA_Lyso_14 CB_Lyso_16 1 0.000000e+00 5.106437e-05 ; 0.438877 -5.106437e-05 1.205501e-01 1.004376e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 130 - CA_Lyso_14 CG_Lyso_16 1 0.000000e+00 6.775686e-05 ; 0.449345 -6.775686e-05 3.579190e-02 1.253689e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 131 - CA_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.439150e-05 ; 0.394920 -1.439150e-05 2.779020e-03 3.007622e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 132 - CA_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.815047e-05 ; 0.402631 -1.815047e-05 2.132692e-03 4.112125e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 133 - CA_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.216583e-05 ; 0.389429 -1.216583e-05 2.331150e-04 2.696237e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 110 134 - CA_Lyso_14 C_Lyso_16 1 9.343078e-03 1.233993e-04 ; 0.486187 1.768509e-01 5.312317e-01 1.705195e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 135 - CA_Lyso_14 O_Lyso_16 1 3.952133e-03 1.976682e-05 ; 0.413540 1.975450e-01 9.228144e-01 1.980807e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 110 136 - CA_Lyso_14 CA_Lyso_17 1 0.000000e+00 5.812611e-05 ; 0.443640 -5.812611e-05 3.079250e-05 7.152780e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 138 - CA_Lyso_14 CA_Lyso_18 1 0.000000e+00 8.869752e-05 ; 0.459543 -8.869752e-05 1.303450e-04 2.452000e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 146 - CA_Lyso_14 CB_Lyso_18 1 2.170322e-02 4.654610e-04 ; 0.527100 2.529909e-01 1.841646e-01 6.160900e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 147 - CA_Lyso_14 CG_Lyso_18 1 1.489972e-02 2.016280e-04 ; 0.488160 2.752614e-01 2.839754e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 148 - CA_Lyso_14 CD1_Lyso_18 1 7.532501e-03 4.660853e-05 ; 0.428471 3.043357e-01 4.998210e-01 2.613400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 149 - CA_Lyso_14 CD2_Lyso_18 1 7.532501e-03 4.660853e-05 ; 0.428471 3.043357e-01 4.998210e-01 2.613400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 150 - CA_Lyso_14 CE1_Lyso_18 1 6.472720e-03 3.438344e-05 ; 0.417712 3.046242e-01 5.026326e-01 1.069177e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 151 - CA_Lyso_14 CE2_Lyso_18 1 6.472720e-03 3.438344e-05 ; 0.417712 3.046242e-01 5.026326e-01 1.069177e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 152 - CA_Lyso_14 CZ_Lyso_18 1 1.427320e-02 1.712280e-04 ; 0.478456 2.974459e-01 5.078605e-01 1.562455e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 153 - CA_Lyso_14 OH_Lyso_18 1 4.141187e-03 3.639234e-05 ; 0.454270 1.178093e-01 2.096551e-02 2.121305e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 110 154 - CA_Lyso_14 CA_Lyso_27 1 3.306614e-02 8.194783e-04 ; 0.539957 3.335565e-01 8.822359e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 226 - CA_Lyso_14 CB_Lyso_27 1 2.826424e-02 9.312376e-04 ; 0.566201 2.144638e-01 8.706511e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 227 - CA_Lyso_14 CG1_Lyso_27 1 2.193854e-02 4.093855e-04 ; 0.515016 2.939159e-01 4.081487e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 228 - CA_Lyso_14 CD_Lyso_27 1 1.715484e-02 2.688362e-04 ; 0.500246 2.736690e-01 2.753172e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 110 230 - CA_Lyso_14 C_Lyso_27 1 1.570664e-02 2.111063e-04 ; 0.487607 2.921496e-01 3.943686e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 231 - CA_Lyso_14 N_Lyso_28 1 6.729398e-03 3.331827e-05 ; 0.412842 3.397896e-01 9.959162e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 233 - CA_Lyso_14 CA_Lyso_28 1 7.626054e-03 4.276266e-05 ; 0.421497 3.399970e-01 9.999417e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 234 - CA_Lyso_14 C_Lyso_28 1 7.711397e-03 4.376535e-05 ; 0.422344 3.396845e-01 9.938832e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 110 235 - CA_Lyso_14 O_Lyso_28 1 2.196673e-03 3.550280e-06 ; 0.342570 3.397882e-01 9.958901e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 110 236 - CA_Lyso_14 N_Lyso_29 1 0.000000e+00 8.146294e-06 ; 0.376629 -8.146294e-06 8.168475e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 110 237 - CA_Lyso_14 CA_Lyso_29 1 3.143657e-02 1.068007e-03 ; 0.569102 2.313322e-01 1.208644e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 238 - CA_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.318882e-04 ; 0.474989 -1.318882e-04 1.672500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 110 239 - CA_Lyso_14 CD_Lyso_29 1 0.000000e+00 2.588249e-05 ; 0.414716 -2.588249e-05 7.400950e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 110 242 - CA_Lyso_14 CG1_Lyso_58 1 0.000000e+00 4.688818e-05 ; 0.435768 -4.688818e-05 5.863500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 450 - CA_Lyso_14 CD_Lyso_58 1 0.000000e+00 2.519745e-05 ; 0.413790 -2.519745e-05 8.956700e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 110 452 - CA_Lyso_14 CE_Lyso_60 1 0.000000e+00 5.004591e-05 ; 0.438141 -5.004591e-05 3.042000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 110 467 - CB_Lyso_14 CZ_Lyso_14 1 0.000000e+00 2.670395e-05 ; 0.415797 -2.670395e-05 9.998988e-01 9.996050e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 115 - CB_Lyso_14 NH1_Lyso_14 1 0.000000e+00 1.474638e-05 ; 0.395722 -1.474638e-05 2.394427e-01 5.033611e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 116 - CB_Lyso_14 NH2_Lyso_14 1 0.000000e+00 1.474638e-05 ; 0.395722 -1.474638e-05 2.394427e-01 5.033611e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 117 - CB_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.702316e-05 ; 0.435872 -4.702316e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 121 - CB_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.248768e-04 ; 0.472832 -1.248768e-04 9.174181e-02 4.990230e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 122 - CB_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.745010e-04 ; 0.486202 -1.745010e-04 1.950495e-01 2.718247e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 123 - CB_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.529301e-05 ; 0.396924 -1.529301e-05 2.288850e-04 2.816115e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 111 124 - CB_Lyso_14 CD2_Lyso_15 1 0.000000e+00 8.756716e-06 ; 0.378903 -8.756716e-06 1.758435e-03 5.431938e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 111 125 - CB_Lyso_14 C_Lyso_15 1 0.000000e+00 1.520097e-05 ; 0.396725 -1.520097e-05 5.142987e-01 6.074862e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 126 - CB_Lyso_14 N_Lyso_16 1 2.627841e-03 1.361485e-05 ; 0.415977 1.268018e-01 8.281799e-01 7.035267e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 128 - CB_Lyso_14 CA_Lyso_16 1 6.585863e-03 9.896080e-05 ; 0.496754 1.095727e-01 9.365131e-01 1.112168e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 129 - CB_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.400569e-04 ; 0.477374 -1.400569e-04 2.806984e-02 5.304477e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 130 - CB_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.327823e-05 ; 0.411067 -2.327823e-05 2.824538e-02 6.728486e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 131 - CB_Lyso_14 CD_Lyso_16 1 0.000000e+00 8.313389e-06 ; 0.377266 -8.313389e-06 2.645807e-03 3.182504e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 132 - CB_Lyso_14 CE_Lyso_16 1 0.000000e+00 9.445186e-06 ; 0.381301 -9.445186e-06 2.500332e-03 4.299291e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 133 - CB_Lyso_14 NZ_Lyso_16 1 0.000000e+00 9.395962e-06 ; 0.381135 -9.395962e-06 8.151000e-05 2.536064e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 111 134 - CB_Lyso_14 C_Lyso_16 1 5.646676e-03 4.441354e-05 ; 0.445951 1.794777e-01 5.820233e-01 1.775201e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 135 - CB_Lyso_14 O_Lyso_16 1 1.366175e-03 2.473442e-06 ; 0.349113 1.886474e-01 9.753053e-01 2.488910e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 111 136 - CB_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.154843e-04 ; 0.469761 -1.154843e-04 2.678142e-02 1.089248e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 138 - CB_Lyso_14 C_Lyso_17 1 0.000000e+00 8.775326e-06 ; 0.378970 -8.775326e-06 1.051900e-04 2.781875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 143 - CB_Lyso_14 N_Lyso_18 1 0.000000e+00 3.728241e-06 ; 0.352879 -3.728241e-06 1.224480e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 145 - CB_Lyso_14 CA_Lyso_18 1 2.325463e-02 4.670786e-04 ; 0.521371 2.894469e-01 3.741778e-01 1.007215e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 146 - CB_Lyso_14 CB_Lyso_18 1 8.173075e-03 4.928325e-05 ; 0.426631 3.388532e-01 9.779471e-01 1.313140e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 147 - CB_Lyso_14 CG_Lyso_18 1 3.775477e-03 1.048368e-05 ; 0.374907 3.399146e-01 9.983409e-01 1.408750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 148 - CB_Lyso_14 CD1_Lyso_18 1 1.338705e-03 1.339029e-06 ; 0.316241 3.345952e-01 9.002357e-01 8.206700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 149 - CB_Lyso_14 CD2_Lyso_18 1 1.338705e-03 1.339029e-06 ; 0.316241 3.345952e-01 9.002357e-01 8.206700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 150 - CB_Lyso_14 CE1_Lyso_18 1 1.301923e-03 1.372028e-06 ; 0.319004 3.088500e-01 8.793751e-01 2.167350e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 151 - CB_Lyso_14 CE2_Lyso_18 1 1.301923e-03 1.372028e-06 ; 0.319004 3.088500e-01 8.793751e-01 2.167350e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 152 - CB_Lyso_14 CZ_Lyso_18 1 3.508920e-03 1.017138e-05 ; 0.377602 3.026267e-01 9.955166e-01 2.769230e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 153 - CB_Lyso_14 OH_Lyso_18 1 4.437765e-03 2.006699e-05 ; 0.406649 2.453502e-01 4.046844e-01 3.428692e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 111 154 - CB_Lyso_14 C_Lyso_26 1 0.000000e+00 9.726567e-06 ; 0.382235 -9.726567e-06 3.897250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 223 - CB_Lyso_14 O_Lyso_26 1 0.000000e+00 3.019138e-06 ; 0.346729 -3.019138e-06 5.003000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 111 224 - CB_Lyso_14 N_Lyso_27 1 0.000000e+00 8.001602e-06 ; 0.376067 -8.001602e-06 5.625000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 225 - CB_Lyso_14 CA_Lyso_27 1 1.751425e-02 2.318959e-04 ; 0.486389 3.306968e-01 8.345160e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 226 - CB_Lyso_14 CB_Lyso_27 1 1.786602e-02 3.701581e-04 ; 0.524075 2.155800e-01 8.897556e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 227 - CB_Lyso_14 CG1_Lyso_27 1 1.231654e-02 1.537043e-04 ; 0.481615 2.467354e-01 1.630715e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 228 - CB_Lyso_14 CD_Lyso_27 1 9.552460e-03 9.540724e-05 ; 0.464064 2.391052e-01 1.405858e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 111 230 - CB_Lyso_14 C_Lyso_27 1 8.515038e-03 6.421566e-05 ; 0.442835 2.822749e-01 3.254695e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 231 - CB_Lyso_14 O_Lyso_27 1 0.000000e+00 2.808333e-06 ; 0.344644 -2.808333e-06 9.989000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 111 232 - CB_Lyso_14 N_Lyso_28 1 4.836713e-03 1.792254e-05 ; 0.393376 3.263179e-01 7.663987e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 233 - CB_Lyso_14 CA_Lyso_28 1 9.984677e-03 7.418957e-05 ; 0.441741 3.359427e-01 9.241357e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 111 234 - CB_Lyso_14 C_Lyso_28 1 7.593887e-03 4.417478e-05 ; 0.424084 3.263577e-01 7.669918e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 111 235 - CB_Lyso_14 O_Lyso_28 1 1.907429e-03 2.695047e-06 ; 0.334981 3.374975e-01 9.525038e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 111 236 - CB_Lyso_14 N_Lyso_29 1 0.000000e+00 6.065472e-06 ; 0.367484 -6.065472e-06 1.829750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 111 237 - CB_Lyso_14 CA_Lyso_29 1 1.388182e-02 3.289001e-04 ; 0.535924 1.464767e-01 2.321088e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 111 238 - CG_Lyso_14 NH1_Lyso_14 1 0.000000e+00 4.976521e-06 ; 0.361474 -4.976521e-06 9.999447e-01 9.984667e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 116 - CG_Lyso_14 NH2_Lyso_14 1 0.000000e+00 4.976521e-06 ; 0.361474 -4.976521e-06 9.999447e-01 9.984667e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 117 - CG_Lyso_14 O_Lyso_14 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.887141e-01 9.681277e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 112 119 - CG_Lyso_14 N_Lyso_15 1 0.000000e+00 6.371626e-05 ; 0.447048 -6.371626e-05 9.936486e-01 9.903783e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 120 - CG_Lyso_14 CA_Lyso_15 1 0.000000e+00 3.224597e-04 ; 0.511729 -3.224597e-04 5.814294e-01 8.007221e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 121 - CG_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.831136e-05 ; 0.402927 -1.831136e-05 1.745925e-04 1.532265e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 122 - CG_Lyso_14 CG_Lyso_15 1 0.000000e+00 4.617292e-05 ; 0.435210 -4.617292e-05 1.258550e-04 9.924797e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 123 - CG_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.786948e-05 ; 0.402108 -1.786948e-05 4.975000e-05 3.055233e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 112 125 - CG_Lyso_14 C_Lyso_15 1 0.000000e+00 6.136519e-06 ; 0.367841 -6.136519e-06 2.007785e-03 2.644621e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 126 - CG_Lyso_14 N_Lyso_16 1 0.000000e+00 1.514223e-05 ; 0.396597 -1.514223e-05 8.931765e-03 4.453655e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 128 - CG_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.258005e-04 ; 0.473122 -1.258005e-04 4.240313e-02 1.075231e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 129 - CG_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.005655e-05 ; 0.383299 -1.005655e-05 3.544485e-03 5.038296e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 130 - CG_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.540883e-05 ; 0.425689 -3.540883e-05 9.928085e-03 5.063702e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 131 - CG_Lyso_14 CD_Lyso_16 1 0.000000e+00 9.005578e-06 ; 0.379789 -9.005578e-06 2.122385e-03 3.236856e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 132 - CG_Lyso_14 CE_Lyso_16 1 0.000000e+00 9.253077e-06 ; 0.380648 -9.253077e-06 3.149255e-03 3.151902e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 133 - CG_Lyso_14 NZ_Lyso_16 1 0.000000e+00 6.659896e-06 ; 0.370358 -6.659896e-06 4.095150e-04 2.155523e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 112 134 - CG_Lyso_14 C_Lyso_16 1 0.000000e+00 2.290908e-05 ; 0.410520 -2.290908e-05 1.127034e-02 1.197647e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 135 - CG_Lyso_14 O_Lyso_16 1 1.227698e-03 2.980138e-06 ; 0.366599 1.264407e-01 1.913269e-01 1.636746e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 112 136 - CG_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.620765e-05 ; 0.398850 -1.620765e-05 7.161825e-04 7.789907e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 138 - CG_Lyso_14 C_Lyso_17 1 0.000000e+00 8.497199e-06 ; 0.377955 -8.497199e-06 1.406225e-04 3.018350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 143 - CG_Lyso_14 N_Lyso_18 1 0.000000e+00 4.907972e-06 ; 0.361057 -4.907972e-06 1.467200e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 145 - CG_Lyso_14 CA_Lyso_18 1 1.865634e-02 3.350190e-04 ; 0.511730 2.597308e-01 2.099545e-01 3.464150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 146 - CG_Lyso_14 CB_Lyso_18 1 6.432859e-03 3.084815e-05 ; 0.410649 3.353659e-01 9.138294e-01 6.970150e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 147 - CG_Lyso_14 CG_Lyso_18 1 2.981307e-03 6.564176e-06 ; 0.360686 3.385114e-01 9.714676e-01 5.225000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 148 - CG_Lyso_14 CD1_Lyso_18 1 2.144629e-03 3.449380e-06 ; 0.342293 3.333523e-01 8.787391e-01 1.003643e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 149 - CG_Lyso_14 CD2_Lyso_18 1 2.144629e-03 3.449380e-06 ; 0.342293 3.333523e-01 8.787391e-01 1.003643e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 150 - CG_Lyso_14 CE1_Lyso_18 1 2.337260e-03 4.487233e-06 ; 0.352543 3.043514e-01 8.489414e-01 2.283617e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 151 - CG_Lyso_14 CE2_Lyso_18 1 2.337260e-03 4.487233e-06 ; 0.352543 3.043514e-01 8.489414e-01 2.283617e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 152 - CG_Lyso_14 CZ_Lyso_18 1 3.253704e-03 8.956666e-06 ; 0.374365 2.954947e-01 9.000751e-01 2.876200e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 153 - CG_Lyso_14 OH_Lyso_18 1 3.438366e-03 1.418419e-05 ; 0.400475 2.083721e-01 2.363059e-01 4.109297e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 112 154 - CG_Lyso_14 O_Lyso_26 1 0.000000e+00 3.232478e-06 ; 0.348708 -3.232478e-06 2.485000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 112 224 - CG_Lyso_14 CA_Lyso_27 1 1.543183e-02 3.368950e-04 ; 0.528664 1.767177e-01 4.179050e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 112 226 - CG_Lyso_14 CG1_Lyso_27 1 0.000000e+00 2.583815e-05 ; 0.414656 -2.583815e-05 1.565500e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 228 - CG_Lyso_14 CD_Lyso_27 1 0.000000e+00 1.465718e-05 ; 0.395522 -1.465718e-05 2.221800e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 112 230 - CG_Lyso_14 C_Lyso_27 1 0.000000e+00 6.913792e-06 ; 0.371515 -6.913792e-06 7.342500e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 231 - CG_Lyso_14 N_Lyso_28 1 2.169568e-03 1.589606e-05 ; 0.440710 7.402821e-02 5.673647e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 112 233 - CG_Lyso_14 CA_Lyso_28 1 1.001632e-02 1.429644e-04 ; 0.492516 1.754401e-01 4.076502e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 112 234 - CG_Lyso_14 C_Lyso_28 1 6.570127e-03 5.683052e-05 ; 0.453073 1.898917e-01 5.399232e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 112 235 - CG_Lyso_14 O_Lyso_28 1 3.176161e-03 8.497577e-06 ; 0.372591 2.967905e-01 4.316134e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 112 236 - CG_Lyso_14 CD_Lyso_29 1 0.000000e+00 2.723835e-05 ; 0.416484 -2.723835e-05 1.625000e-07 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 112 242 - CD_Lyso_14 C_Lyso_14 1 0.000000e+00 4.269146e-05 ; 0.432376 -4.269146e-05 9.909667e-01 9.932716e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 118 - CD_Lyso_14 O_Lyso_14 1 0.000000e+00 3.037471e-06 ; 0.346904 -3.037471e-06 1.142155e-03 2.780118e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 113 119 - CD_Lyso_14 N_Lyso_15 1 0.000000e+00 4.534177e-05 ; 0.434552 -4.534177e-05 3.455236e-02 3.145362e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 120 - CD_Lyso_14 CA_Lyso_15 1 0.000000e+00 2.343751e-05 ; 0.411301 -2.343751e-05 4.582987e-03 2.613272e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 121 - CD_Lyso_14 CG_Lyso_15 1 0.000000e+00 4.673670e-05 ; 0.435650 -4.673670e-05 6.137500e-06 3.880478e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 123 - CD_Lyso_14 C_Lyso_15 1 0.000000e+00 8.455507e-06 ; 0.377800 -8.455507e-06 1.217000e-05 4.555617e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 126 - CD_Lyso_14 N_Lyso_16 1 0.000000e+00 1.354299e-06 ; 0.324322 -1.354299e-06 7.720400e-04 5.695640e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 128 - CD_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.474897e-05 ; 0.395728 -1.474897e-05 3.113360e-03 3.302661e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 129 - CD_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.008773e-05 ; 0.383398 -1.008773e-05 1.100665e-03 2.709772e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 130 - CD_Lyso_14 CG_Lyso_16 1 0.000000e+00 9.063541e-06 ; 0.379992 -9.063541e-06 3.439857e-03 3.172413e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 131 - CD_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.145076e-05 ; 0.387468 -1.145076e-05 1.241725e-03 2.827449e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 132 - CD_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.196548e-05 ; 0.388891 -1.196548e-05 2.168267e-03 3.492462e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 133 - CD_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.558257e-06 ; 0.378180 -8.558257e-06 3.449575e-04 2.594711e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 113 134 - CD_Lyso_14 C_Lyso_16 1 0.000000e+00 2.599661e-06 ; 0.342434 -2.599661e-06 1.231430e-03 7.315958e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 135 - CD_Lyso_14 O_Lyso_16 1 0.000000e+00 9.090900e-06 ; 0.380088 -9.090900e-06 2.995439e-02 1.208424e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 113 136 - CD_Lyso_14 CA_Lyso_17 1 0.000000e+00 2.740082e-05 ; 0.416691 -2.740082e-05 1.245200e-04 9.372680e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 138 - CD_Lyso_14 C_Lyso_17 1 0.000000e+00 8.327478e-06 ; 0.377320 -8.327478e-06 1.678775e-04 4.909125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 143 - CD_Lyso_14 N_Lyso_18 1 0.000000e+00 4.533877e-06 ; 0.358679 -4.533877e-06 2.875325e-04 2.496750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 145 - CD_Lyso_14 CA_Lyso_18 1 1.938167e-02 3.064304e-04 ; 0.500984 3.064718e-01 5.243125e-01 1.353410e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 146 - CD_Lyso_14 CB_Lyso_18 1 3.003263e-03 7.640220e-06 ; 0.369475 2.951352e-01 9.594555e-01 3.087463e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 147 - CD_Lyso_14 CG_Lyso_18 1 1.592980e-03 1.877596e-06 ; 0.325011 3.378768e-01 9.861238e-01 1.382147e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 148 - CD_Lyso_14 CD1_Lyso_18 1 1.573625e-03 2.015866e-06 ; 0.329554 3.071006e-01 9.780365e-01 2.493925e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 149 - CD_Lyso_14 CD2_Lyso_18 1 1.573625e-03 2.015866e-06 ; 0.329554 3.071006e-01 9.780365e-01 2.493925e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 150 - CD_Lyso_14 CE1_Lyso_18 1 1.560553e-03 2.219121e-06 ; 0.335339 2.743572e-01 9.554947e-01 4.605490e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 151 - CD_Lyso_14 CE2_Lyso_18 1 1.560553e-03 2.219121e-06 ; 0.335339 2.743572e-01 9.554947e-01 4.605490e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 152 - CD_Lyso_14 CZ_Lyso_18 1 1.450960e-03 1.993760e-06 ; 0.333429 2.639843e-01 9.415145e-01 5.552312e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 153 - CD_Lyso_14 OH_Lyso_18 1 1.922824e-03 4.132077e-06 ; 0.359229 2.236921e-01 5.149625e-01 6.647997e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 113 154 - CD_Lyso_14 CB_Lyso_20 1 0.000000e+00 2.287908e-05 ; 0.410475 -2.287908e-05 5.558750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 168 - CD_Lyso_14 C_Lyso_27 1 0.000000e+00 9.756529e-06 ; 0.382333 -9.756529e-06 3.777250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 231 - CD_Lyso_14 N_Lyso_28 1 0.000000e+00 4.449377e-06 ; 0.358117 -4.449377e-06 3.347250e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 233 - CD_Lyso_14 CA_Lyso_28 1 8.442774e-03 1.282593e-04 ; 0.497661 1.389382e-01 2.004603e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 234 - CD_Lyso_14 C_Lyso_28 1 7.345159e-03 6.024220e-05 ; 0.449073 2.238936e-01 1.045872e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 113 235 - CD_Lyso_14 O_Lyso_28 1 1.705045e-03 2.756437e-06 ; 0.342585 2.636716e-01 2.266758e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 113 236 - CD_Lyso_14 N_Lyso_29 1 0.000000e+00 5.056539e-06 ; 0.361955 -5.056539e-06 1.123175e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 237 - CD_Lyso_14 CA_Lyso_29 1 1.631166e-02 3.314437e-04 ; 0.522378 2.006904e-01 6.660816e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 238 - CD_Lyso_14 CB_Lyso_29 1 0.000000e+00 3.518478e-05 ; 0.425464 -3.518478e-05 6.674750e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 113 239 - CD_Lyso_14 CG1_Lyso_29 1 0.000000e+00 1.886868e-05 ; 0.403935 -1.886868e-05 3.096175e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 113 240 - CD_Lyso_14 CG2_Lyso_29 1 0.000000e+00 1.723988e-05 ; 0.400908 -1.723988e-05 5.046250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 113 241 - CD_Lyso_14 CD_Lyso_29 1 0.000000e+00 2.383633e-05 ; 0.411879 -2.383633e-05 1.145000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 113 242 - CD_Lyso_14 N_Lyso_30 1 0.000000e+00 6.201562e-06 ; 0.368164 -6.201562e-06 1.432500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 113 245 - NE_Lyso_14 C_Lyso_14 1 0.000000e+00 1.425626e-05 ; 0.394609 -1.425626e-05 7.787510e-03 7.870303e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 118 - NE_Lyso_14 N_Lyso_15 1 0.000000e+00 4.873896e-07 ; 0.297845 -4.873896e-07 8.932225e-04 1.484826e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 114 120 - NE_Lyso_14 CA_Lyso_15 1 0.000000e+00 1.483646e-05 ; 0.395923 -1.483646e-05 5.750000e-08 1.379366e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 114 121 - NE_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.110164e-05 ; 0.386470 -1.110164e-05 2.364225e-04 5.134137e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 114 129 - NE_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.128637e-06 ; 0.347760 -3.128637e-06 1.746975e-04 7.037080e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 130 - NE_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.187922e-06 ; 0.337548 -2.187922e-06 4.612600e-04 9.733297e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 131 - NE_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.707316e-06 ; 0.352713 -3.707316e-06 8.373750e-05 1.077639e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 132 - NE_Lyso_14 CE_Lyso_16 1 0.000000e+00 3.036108e-06 ; 0.346891 -3.036108e-06 3.162525e-04 1.377839e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 133 - NE_Lyso_14 C_Lyso_16 1 0.000000e+00 2.173917e-06 ; 0.337368 -2.173917e-06 7.263750e-05 6.096475e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 135 - NE_Lyso_14 O_Lyso_16 1 0.000000e+00 5.245535e-07 ; 0.299674 -5.245535e-07 1.661695e-03 3.072345e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 114 136 - NE_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.641964e-05 ; 0.399283 -1.641964e-05 6.875000e-07 1.548255e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 114 138 - NE_Lyso_14 C_Lyso_17 1 0.000000e+00 2.333521e-06 ; 0.339365 -2.333521e-06 3.608250e-05 1.331425e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 143 - NE_Lyso_14 O_Lyso_17 1 0.000000e+00 1.128394e-06 ; 0.319427 -1.128394e-06 1.775000e-07 4.308275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 114 144 - NE_Lyso_14 N_Lyso_18 1 0.000000e+00 2.087002e-06 ; 0.336223 -2.087002e-06 1.425000e-07 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 114 145 - NE_Lyso_14 CA_Lyso_18 1 7.951606e-03 6.899947e-05 ; 0.453313 2.290888e-01 1.157052e-01 2.573300e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 114 146 - NE_Lyso_14 CB_Lyso_18 1 1.900603e-03 2.865366e-06 ; 0.338622 3.151685e-01 6.170177e-01 7.500025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 147 - NE_Lyso_14 CG_Lyso_18 1 1.608973e-03 1.961901e-06 ; 0.326855 3.298832e-01 8.214172e-01 1.293450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 148 - NE_Lyso_14 CD1_Lyso_18 1 1.672305e-03 2.128452e-06 ; 0.329199 3.284787e-01 7.992861e-01 5.877550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 149 - NE_Lyso_14 CD2_Lyso_18 1 1.672305e-03 2.128452e-06 ; 0.329199 3.284787e-01 7.992861e-01 5.877550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 150 - NE_Lyso_14 CE1_Lyso_18 1 1.387996e-03 1.483644e-06 ; 0.319760 3.246287e-01 7.416324e-01 7.762175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 151 - NE_Lyso_14 CE2_Lyso_18 1 1.387996e-03 1.483644e-06 ; 0.319760 3.246287e-01 7.416324e-01 7.762175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 152 - NE_Lyso_14 CZ_Lyso_18 1 1.305805e-03 1.323950e-06 ; 0.316956 3.219772e-01 7.043644e-01 7.680900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 153 - NE_Lyso_14 OH_Lyso_18 1 1.160520e-03 1.352018e-06 ; 0.324381 2.490364e-01 2.918149e-01 2.301387e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 114 154 - NE_Lyso_14 CB_Lyso_20 1 0.000000e+00 6.870994e-06 ; 0.371323 -6.870994e-06 4.297500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 168 - NE_Lyso_14 C_Lyso_28 1 0.000000e+00 1.575629e-06 ; 0.328439 -1.575629e-06 1.000505e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 114 235 - NE_Lyso_14 O_Lyso_28 1 3.818078e-04 3.388311e-07 ; 0.309996 1.075589e-01 1.089005e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 114 236 - NE_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.070823e-05 ; 0.385310 -1.070823e-05 8.730500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 114 239 - NE_Lyso_14 CG1_Lyso_29 1 0.000000e+00 5.180667e-06 ; 0.362687 -5.180667e-06 8.984500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 114 240 - NE_Lyso_14 CG2_Lyso_29 1 0.000000e+00 4.367565e-06 ; 0.357564 -4.367565e-06 2.679250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 114 241 - NE_Lyso_14 O_Lyso_29 1 0.000000e+00 8.553844e-07 ; 0.312138 -8.553844e-07 7.630000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 114 244 - CZ_Lyso_14 C_Lyso_14 1 0.000000e+00 9.661949e-07 ; 0.315323 -9.661949e-07 1.101180e-03 7.813717e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 118 - CZ_Lyso_14 N_Lyso_15 1 0.000000e+00 2.200467e-06 ; 0.337709 -2.200467e-06 1.302900e-04 2.710127e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 115 120 - CZ_Lyso_14 N_Lyso_16 1 0.000000e+00 2.259427e-06 ; 0.338454 -2.259427e-06 4.993000e-05 3.996500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 115 128 - CZ_Lyso_14 CA_Lyso_16 1 0.000000e+00 8.733243e-06 ; 0.378819 -8.733243e-06 1.907025e-04 7.939487e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 129 - CZ_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.110172e-06 ; 0.355758 -4.110172e-06 4.270200e-04 8.253817e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 130 - CZ_Lyso_14 CG_Lyso_16 1 0.000000e+00 4.365876e-06 ; 0.357552 -4.365876e-06 5.753950e-04 1.221762e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 131 - CZ_Lyso_14 CD_Lyso_16 1 0.000000e+00 5.292065e-06 ; 0.363331 -5.292065e-06 5.585875e-04 1.626093e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 132 - CZ_Lyso_14 CE_Lyso_16 1 0.000000e+00 6.605677e-06 ; 0.370106 -6.605677e-06 4.856500e-04 1.975025e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 133 - CZ_Lyso_14 NZ_Lyso_16 1 0.000000e+00 4.391729e-06 ; 0.357728 -4.391729e-06 1.047775e-04 1.606682e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 115 134 - CZ_Lyso_14 C_Lyso_16 1 0.000000e+00 3.619825e-06 ; 0.352012 -3.619825e-06 1.000575e-04 8.839350e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 135 - CZ_Lyso_14 O_Lyso_16 1 0.000000e+00 1.163199e-06 ; 0.320237 -1.163199e-06 2.578225e-04 3.792008e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 115 136 - CZ_Lyso_14 CA_Lyso_17 1 0.000000e+00 2.127469e-05 ; 0.407995 -2.127469e-05 3.986750e-05 2.567892e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 138 - CZ_Lyso_14 C_Lyso_17 1 0.000000e+00 3.892428e-06 ; 0.354148 -3.892428e-06 5.000750e-05 2.501350e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 143 - CZ_Lyso_14 O_Lyso_17 1 0.000000e+00 1.238656e-06 ; 0.321918 -1.238656e-06 5.002000e-05 2.498750e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 115 144 - CZ_Lyso_14 N_Lyso_18 1 0.000000e+00 2.320021e-06 ; 0.339201 -2.320021e-06 3.828250e-05 2.464175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 115 145 - CZ_Lyso_14 CA_Lyso_18 1 8.745952e-03 7.277723e-05 ; 0.450158 2.627596e-01 2.226914e-01 7.388475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 146 - CZ_Lyso_14 CB_Lyso_18 1 1.513936e-03 1.864754e-06 ; 0.327405 3.072794e-01 5.292654e-01 1.064720e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 147 - CZ_Lyso_14 CG_Lyso_18 1 1.846680e-03 2.667624e-06 ; 0.336219 3.195940e-01 6.724665e-01 2.496625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 148 - CZ_Lyso_14 CD1_Lyso_18 1 1.312669e-03 1.347288e-06 ; 0.317603 3.197347e-01 6.743094e-01 1.088972e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 149 - CZ_Lyso_14 CD2_Lyso_18 1 1.312669e-03 1.347288e-06 ; 0.317603 3.197347e-01 6.743094e-01 1.088972e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 150 - CZ_Lyso_14 CE1_Lyso_18 1 9.911382e-04 8.600706e-07 ; 0.308840 2.855448e-01 6.444395e-01 2.498905e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 151 - CZ_Lyso_14 CE2_Lyso_18 1 9.911382e-04 8.600706e-07 ; 0.308840 2.855448e-01 6.444395e-01 2.498905e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 152 - CZ_Lyso_14 CZ_Lyso_18 1 1.557263e-03 1.984251e-06 ; 0.329260 3.055392e-01 6.373654e-01 1.675340e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 153 - CZ_Lyso_14 OH_Lyso_18 1 1.107564e-03 1.259673e-06 ; 0.323084 2.434557e-01 3.750159e-01 3.296560e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 115 154 - CZ_Lyso_14 CA_Lyso_19 1 0.000000e+00 2.562728e-05 ; 0.414373 -2.562728e-05 2.302500e-06 2.496675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 158 - CZ_Lyso_14 C_Lyso_19 1 0.000000e+00 4.346647e-06 ; 0.357421 -4.346647e-06 1.574500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 164 - CZ_Lyso_14 CA_Lyso_20 1 0.000000e+00 1.370947e-05 ; 0.393325 -1.370947e-05 9.638850e-04 2.501000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 167 - CZ_Lyso_14 CG_Lyso_20 1 0.000000e+00 2.632373e-06 ; 0.342791 -2.632373e-06 1.234075e-03 4.913200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 169 - CZ_Lyso_14 OD1_Lyso_20 1 0.000000e+00 7.647952e-07 ; 0.309240 -7.647952e-07 5.242200e-04 3.395600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 115 170 - CZ_Lyso_14 OD2_Lyso_20 1 0.000000e+00 7.647952e-07 ; 0.309240 -7.647952e-07 5.242200e-04 3.395600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 115 171 - CZ_Lyso_14 C_Lyso_28 1 0.000000e+00 2.791097e-06 ; 0.344467 -2.791097e-06 8.240600e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 235 - CZ_Lyso_14 N_Lyso_29 1 0.000000e+00 2.623632e-06 ; 0.342696 -2.623632e-06 1.011500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 115 237 - CZ_Lyso_14 CA_Lyso_29 1 2.004600e-03 1.353682e-05 ; 0.434759 7.421278e-02 5.694047e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 115 238 - CZ_Lyso_14 CG1_Lyso_29 1 0.000000e+00 7.897171e-06 ; 0.375655 -7.897171e-06 2.630625e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 240 - CZ_Lyso_14 C_Lyso_29 1 0.000000e+00 3.325070e-06 ; 0.349529 -3.325070e-06 2.118075e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 115 243 - CZ_Lyso_14 O_Lyso_29 1 0.000000e+00 1.145734e-06 ; 0.319833 -1.145734e-06 1.051450e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 115 244 - CZ_Lyso_14 N_Lyso_30 1 0.000000e+00 1.662304e-06 ; 0.329908 -1.662304e-06 6.842300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 115 245 - CZ_Lyso_14 CA_Lyso_30 1 0.000000e+00 8.154977e-06 ; 0.376662 -8.154977e-06 2.009975e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 115 246 - NH1_Lyso_14 C_Lyso_14 1 0.000000e+00 2.384696e-06 ; 0.339980 -2.384696e-06 6.611750e-05 3.084192e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 118 - NH1_Lyso_14 N_Lyso_15 1 0.000000e+00 1.281391e-06 ; 0.322830 -1.281391e-06 1.104150e-04 2.372390e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 120 - NH1_Lyso_14 CA_Lyso_15 1 0.000000e+00 1.356350e-05 ; 0.392974 -1.356350e-05 2.548000e-05 4.744010e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 121 - NH1_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.378814e-05 ; 0.393513 -1.378814e-05 2.080000e-05 4.711500e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 123 - NH1_Lyso_14 C_Lyso_15 1 0.000000e+00 2.979537e-06 ; 0.346348 -2.979537e-06 4.227500e-06 2.675492e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 126 - NH1_Lyso_14 N_Lyso_16 1 0.000000e+00 1.346235e-06 ; 0.324160 -1.346235e-06 3.835500e-05 7.165775e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 128 - NH1_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.702355e-06 ; 0.370555 -6.702355e-06 3.028875e-04 6.610845e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 129 - NH1_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.533070e-06 ; 0.351301 -3.533070e-06 4.774800e-04 7.907232e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 130 - NH1_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.477780e-06 ; 0.350840 -3.477780e-06 5.907925e-04 1.020592e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 131 - NH1_Lyso_14 CD_Lyso_16 1 0.000000e+00 5.957496e-06 ; 0.366935 -5.957496e-06 5.576925e-04 1.483118e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 132 - NH1_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.547215e-06 ; 0.358767 -4.547215e-06 7.595750e-04 1.727123e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 133 - NH1_Lyso_14 NZ_Lyso_16 1 0.000000e+00 3.956773e-06 ; 0.354632 -3.956773e-06 4.688775e-04 1.430255e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 116 134 - NH1_Lyso_14 C_Lyso_16 1 0.000000e+00 1.996464e-06 ; 0.334982 -1.996464e-06 1.581275e-04 1.138412e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 135 - NH1_Lyso_14 O_Lyso_16 1 0.000000e+00 6.394285e-07 ; 0.304660 -6.394285e-07 3.137525e-04 2.823347e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 116 136 - NH1_Lyso_14 N_Lyso_17 1 0.000000e+00 1.735802e-06 ; 0.331099 -1.735802e-06 2.022500e-06 5.475250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 137 - NH1_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 2.501500e-05 2.704620e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 138 - NH1_Lyso_14 C_Lyso_17 1 0.000000e+00 2.205278e-06 ; 0.337771 -2.205278e-06 6.330750e-05 5.416975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 143 - NH1_Lyso_14 O_Lyso_17 1 0.000000e+00 6.656452e-07 ; 0.305682 -6.656452e-07 1.041525e-04 4.744275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 116 144 - NH1_Lyso_14 N_Lyso_18 1 0.000000e+00 1.402384e-06 ; 0.325266 -1.402384e-06 2.509750e-05 3.729975e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 145 - NH1_Lyso_14 CA_Lyso_18 1 6.492819e-03 4.241231e-05 ; 0.432358 2.484933e-01 1.687423e-01 1.075455e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 146 - NH1_Lyso_14 CB_Lyso_18 1 1.209322e-03 1.346064e-06 ; 0.321924 2.716176e-01 3.877197e-01 1.971067e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 147 - NH1_Lyso_14 CG_Lyso_18 1 1.777885e-03 2.660277e-06 ; 0.338198 2.970436e-01 4.337431e-01 8.450225e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 148 - NH1_Lyso_14 CD1_Lyso_18 1 8.998652e-04 7.310886e-07 ; 0.305468 2.769013e-01 3.830288e-01 1.757090e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 149 - NH1_Lyso_14 CD2_Lyso_18 1 8.998652e-04 7.310886e-07 ; 0.305468 2.769013e-01 3.830288e-01 1.757090e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 150 - NH1_Lyso_14 CE1_Lyso_18 1 7.640588e-04 5.766381e-07 ; 0.301738 2.530989e-01 4.054463e-01 2.954660e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 151 - NH1_Lyso_14 CE2_Lyso_18 1 7.640588e-04 5.766381e-07 ; 0.301738 2.530989e-01 4.054463e-01 2.954660e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 152 - NH1_Lyso_14 CZ_Lyso_18 1 1.196834e-03 1.404373e-06 ; 0.324769 2.549916e-01 4.632995e-01 3.254262e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 153 - NH1_Lyso_14 OH_Lyso_18 1 5.956297e-04 4.023338e-07 ; 0.296211 2.204480e-01 2.514726e-01 3.457820e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 116 154 - NH1_Lyso_14 N_Lyso_19 1 0.000000e+00 1.465697e-06 ; 0.326465 -1.465697e-06 1.555750e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 157 - NH1_Lyso_14 CA_Lyso_19 1 0.000000e+00 1.012512e-05 ; 0.383516 -1.012512e-05 1.452325e-04 5.596875e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 158 - NH1_Lyso_14 C_Lyso_19 1 0.000000e+00 1.808076e-06 ; 0.332227 -1.808076e-06 3.611375e-04 4.617750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 164 - NH1_Lyso_14 O_Lyso_19 1 8.378216e-04 1.471456e-06 ; 0.347349 1.192603e-01 1.367250e-02 1.250800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 116 165 - NH1_Lyso_14 CA_Lyso_20 1 3.003700e-03 2.980780e-05 ; 0.463567 7.566994e-02 5.857695e-03 2.530850e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 167 - NH1_Lyso_14 CB_Lyso_20 1 0.000000e+00 3.684490e-06 ; 0.352532 -3.684490e-06 1.324722e-03 2.501025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 168 - NH1_Lyso_14 OD1_Lyso_20 1 0.000000e+00 3.983011e-07 ; 0.292876 -3.983011e-07 1.138390e-03 4.214100e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 116 170 - NH1_Lyso_14 OD2_Lyso_20 1 0.000000e+00 3.983011e-07 ; 0.292876 -3.983011e-07 1.138390e-03 4.214100e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 116 171 - NH1_Lyso_14 CA_Lyso_28 1 0.000000e+00 9.320245e-06 ; 0.380878 -9.320245e-06 5.250000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 234 - NH1_Lyso_14 C_Lyso_28 1 0.000000e+00 1.656425e-06 ; 0.329810 -1.656425e-06 7.020925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 235 - NH1_Lyso_14 N_Lyso_29 1 0.000000e+00 1.106006e-06 ; 0.318894 -1.106006e-06 2.354325e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 237 - NH1_Lyso_14 CA_Lyso_29 1 7.932389e-04 1.643703e-06 ; 0.357056 9.570283e-02 8.647787e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 116 238 - NH1_Lyso_14 CD_Lyso_29 1 0.000000e+00 4.038809e-06 ; 0.355239 -4.038809e-06 5.917750e-05 1.243300e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 116 242 - NH1_Lyso_14 C_Lyso_29 1 0.000000e+00 1.542923e-06 ; 0.327865 -1.542923e-06 1.154747e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 116 243 - NH1_Lyso_14 O_Lyso_29 1 0.000000e+00 5.864578e-07 ; 0.302473 -5.864578e-07 3.100425e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 116 244 - NH1_Lyso_14 N_Lyso_30 1 0.000000e+00 8.769533e-07 ; 0.312787 -8.769533e-07 1.328157e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 116 245 - NH1_Lyso_14 CA_Lyso_30 1 0.000000e+00 3.837484e-06 ; 0.353729 -3.837484e-06 1.006062e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 116 246 - NH2_Lyso_14 C_Lyso_14 1 0.000000e+00 2.384696e-06 ; 0.339980 -2.384696e-06 6.611750e-05 3.084192e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 118 - NH2_Lyso_14 N_Lyso_15 1 0.000000e+00 1.281391e-06 ; 0.322830 -1.281391e-06 1.104150e-04 2.372390e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 120 - NH2_Lyso_14 CA_Lyso_15 1 0.000000e+00 1.356350e-05 ; 0.392974 -1.356350e-05 2.548000e-05 4.744010e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 121 - NH2_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.378814e-05 ; 0.393513 -1.378814e-05 2.080000e-05 4.711500e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 123 - NH2_Lyso_14 C_Lyso_15 1 0.000000e+00 2.979537e-06 ; 0.346348 -2.979537e-06 4.227500e-06 2.675492e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 126 - NH2_Lyso_14 N_Lyso_16 1 0.000000e+00 1.346235e-06 ; 0.324160 -1.346235e-06 3.835500e-05 7.165775e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 128 - NH2_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.702355e-06 ; 0.370555 -6.702355e-06 3.028875e-04 6.610845e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 129 - NH2_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.533070e-06 ; 0.351301 -3.533070e-06 4.774800e-04 7.907232e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 130 - NH2_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.477780e-06 ; 0.350840 -3.477780e-06 5.907925e-04 1.020592e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 131 - NH2_Lyso_14 CD_Lyso_16 1 0.000000e+00 5.957496e-06 ; 0.366935 -5.957496e-06 5.576925e-04 1.483118e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 132 - NH2_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.547215e-06 ; 0.358767 -4.547215e-06 7.595750e-04 1.727123e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 133 - NH2_Lyso_14 NZ_Lyso_16 1 0.000000e+00 3.956773e-06 ; 0.354632 -3.956773e-06 4.688775e-04 1.430255e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 117 134 - NH2_Lyso_14 C_Lyso_16 1 0.000000e+00 1.996464e-06 ; 0.334982 -1.996464e-06 1.581275e-04 1.138412e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 135 - NH2_Lyso_14 O_Lyso_16 1 0.000000e+00 6.394285e-07 ; 0.304660 -6.394285e-07 3.137525e-04 2.823347e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 117 136 - NH2_Lyso_14 N_Lyso_17 1 0.000000e+00 1.735802e-06 ; 0.331099 -1.735802e-06 2.022500e-06 5.475250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 137 - NH2_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 2.501500e-05 2.704620e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 138 - NH2_Lyso_14 C_Lyso_17 1 0.000000e+00 2.205278e-06 ; 0.337771 -2.205278e-06 6.330750e-05 5.416975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 143 - NH2_Lyso_14 O_Lyso_17 1 0.000000e+00 6.656452e-07 ; 0.305682 -6.656452e-07 1.041525e-04 4.744275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 117 144 - NH2_Lyso_14 N_Lyso_18 1 0.000000e+00 1.402384e-06 ; 0.325266 -1.402384e-06 2.509750e-05 3.729975e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 145 - NH2_Lyso_14 CA_Lyso_18 1 6.492819e-03 4.241231e-05 ; 0.432358 2.484933e-01 1.687423e-01 1.075455e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 146 - NH2_Lyso_14 CB_Lyso_18 1 1.209322e-03 1.346064e-06 ; 0.321924 2.716176e-01 3.877197e-01 1.971067e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 147 - NH2_Lyso_14 CG_Lyso_18 1 1.777885e-03 2.660277e-06 ; 0.338198 2.970436e-01 4.337431e-01 8.450225e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 148 - NH2_Lyso_14 CD1_Lyso_18 1 8.998652e-04 7.310886e-07 ; 0.305468 2.769013e-01 3.830288e-01 1.757090e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 149 - NH2_Lyso_14 CD2_Lyso_18 1 8.998652e-04 7.310886e-07 ; 0.305468 2.769013e-01 3.830288e-01 1.757090e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 150 - NH2_Lyso_14 CE1_Lyso_18 1 7.640588e-04 5.766381e-07 ; 0.301738 2.530989e-01 4.054463e-01 2.954660e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 151 - NH2_Lyso_14 CE2_Lyso_18 1 7.640588e-04 5.766381e-07 ; 0.301738 2.530989e-01 4.054463e-01 2.954660e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 152 - NH2_Lyso_14 CZ_Lyso_18 1 1.196834e-03 1.404373e-06 ; 0.324769 2.549916e-01 4.632995e-01 3.254262e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 153 - NH2_Lyso_14 OH_Lyso_18 1 5.956297e-04 4.023338e-07 ; 0.296211 2.204480e-01 2.514726e-01 3.457820e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 117 154 - NH2_Lyso_14 N_Lyso_19 1 0.000000e+00 1.465697e-06 ; 0.326465 -1.465697e-06 1.555750e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 157 - NH2_Lyso_14 CA_Lyso_19 1 0.000000e+00 1.012512e-05 ; 0.383516 -1.012512e-05 1.452325e-04 5.596875e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 158 - NH2_Lyso_14 C_Lyso_19 1 0.000000e+00 1.808076e-06 ; 0.332227 -1.808076e-06 3.611375e-04 4.617750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 164 - NH2_Lyso_14 O_Lyso_19 1 8.378216e-04 1.471456e-06 ; 0.347349 1.192603e-01 1.367250e-02 1.250800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 117 165 - NH2_Lyso_14 CA_Lyso_20 1 3.003700e-03 2.980780e-05 ; 0.463567 7.566994e-02 5.857695e-03 2.530850e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 167 - NH2_Lyso_14 CB_Lyso_20 1 0.000000e+00 3.684490e-06 ; 0.352532 -3.684490e-06 1.324722e-03 2.501025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 168 - NH2_Lyso_14 OD1_Lyso_20 1 0.000000e+00 3.983011e-07 ; 0.292876 -3.983011e-07 1.138390e-03 4.214100e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 117 170 - NH2_Lyso_14 OD2_Lyso_20 1 0.000000e+00 3.983011e-07 ; 0.292876 -3.983011e-07 1.138390e-03 4.214100e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 117 171 - NH2_Lyso_14 CA_Lyso_28 1 0.000000e+00 9.320245e-06 ; 0.380878 -9.320245e-06 5.250000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 234 - NH2_Lyso_14 C_Lyso_28 1 0.000000e+00 1.656425e-06 ; 0.329810 -1.656425e-06 7.020925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 235 - NH2_Lyso_14 N_Lyso_29 1 0.000000e+00 1.106006e-06 ; 0.318894 -1.106006e-06 2.354325e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 237 - NH2_Lyso_14 CA_Lyso_29 1 7.932389e-04 1.643703e-06 ; 0.357056 9.570283e-02 8.647787e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 117 238 - NH2_Lyso_14 CD_Lyso_29 1 0.000000e+00 4.038809e-06 ; 0.355239 -4.038809e-06 5.917750e-05 1.243300e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 117 242 - NH2_Lyso_14 C_Lyso_29 1 0.000000e+00 1.542923e-06 ; 0.327865 -1.542923e-06 1.154747e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 117 243 - NH2_Lyso_14 O_Lyso_29 1 0.000000e+00 5.864578e-07 ; 0.302473 -5.864578e-07 3.100425e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 117 244 - NH2_Lyso_14 N_Lyso_30 1 0.000000e+00 8.769533e-07 ; 0.312787 -8.769533e-07 1.328157e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 117 245 - NH2_Lyso_14 CA_Lyso_30 1 0.000000e+00 3.837484e-06 ; 0.353729 -3.837484e-06 1.006062e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 117 246 - C_Lyso_14 CG_Lyso_15 1 0.000000e+00 7.535890e-06 ; 0.374192 -7.535890e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 118 123 - C_Lyso_14 CD1_Lyso_15 1 0.000000e+00 6.250860e-06 ; 0.368407 -6.250860e-06 1.836890e-01 4.179774e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 118 124 - C_Lyso_14 CD2_Lyso_15 1 0.000000e+00 4.066858e-06 ; 0.355444 -4.066858e-06 9.967965e-01 6.360235e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 118 125 - C_Lyso_14 O_Lyso_15 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.289078e-01 9.428952e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 118 127 - C_Lyso_14 N_Lyso_16 1 0.000000e+00 7.393173e-07 ; 0.308368 -7.393173e-07 1.000000e+00 9.641986e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 118 128 - C_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.682460e-06 ; 0.365492 -5.682460e-06 1.000000e+00 8.068453e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 118 129 - C_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.760656e-05 ; 0.416950 -2.760656e-05 9.712933e-02 2.043964e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 130 - C_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.585327e-05 ; 0.414677 -2.585327e-05 1.403948e-02 1.875471e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 131 - C_Lyso_14 CD_Lyso_16 1 0.000000e+00 4.655214e-06 ; 0.359469 -4.655214e-06 3.745475e-04 2.805763e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 132 - C_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.897383e-06 ; 0.366625 -5.897383e-06 1.072400e-04 2.412553e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 133 - C_Lyso_14 C_Lyso_16 1 3.756928e-03 1.997131e-05 ; 0.417762 1.766848e-01 7.235130e-01 2.329910e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 135 - C_Lyso_14 O_Lyso_16 1 1.680434e-03 3.516853e-06 ; 0.357648 2.007375e-01 8.742474e-01 1.763606e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 118 136 - C_Lyso_14 CA_Lyso_17 1 0.000000e+00 3.039123e-05 ; 0.420303 -3.039123e-05 7.075000e-07 4.615842e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 118 138 - C_Lyso_14 CG_Lyso_18 1 0.000000e+00 4.706196e-06 ; 0.359796 -4.706196e-06 6.307500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 148 - C_Lyso_14 CD1_Lyso_18 1 5.083103e-03 2.675868e-05 ; 0.417083 2.413977e-01 1.469945e-01 2.110000e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 149 - C_Lyso_14 CD2_Lyso_18 1 5.083103e-03 2.675868e-05 ; 0.417083 2.413977e-01 1.469945e-01 2.110000e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 150 - C_Lyso_14 CE1_Lyso_18 1 4.650037e-03 2.185180e-05 ; 0.409266 2.473806e-01 1.651303e-01 1.249425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 151 - C_Lyso_14 CE2_Lyso_18 1 4.650037e-03 2.185180e-05 ; 0.409266 2.473806e-01 1.651303e-01 1.249425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 152 - C_Lyso_14 CZ_Lyso_18 1 0.000000e+00 3.004552e-06 ; 0.346589 -3.004552e-06 4.787400e-04 3.768675e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 153 - C_Lyso_14 CA_Lyso_27 1 1.566175e-02 1.883059e-04 ; 0.478634 3.256541e-01 7.565695e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 118 226 - C_Lyso_14 CB_Lyso_27 1 1.420407e-02 2.022114e-04 ; 0.492303 2.494365e-01 1.718658e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 118 227 - C_Lyso_14 CG1_Lyso_27 1 6.924929e-03 3.754954e-05 ; 0.419146 3.192758e-01 6.683190e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 228 - C_Lyso_14 CD_Lyso_27 1 5.326462e-03 2.332453e-05 ; 0.404479 3.040919e-01 4.974567e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 118 230 - C_Lyso_14 C_Lyso_27 1 6.332841e-03 4.259955e-05 ; 0.434478 2.353598e-01 1.307106e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 231 - C_Lyso_14 N_Lyso_28 1 2.794346e-03 5.742163e-06 ; 0.356560 3.399578e-01 9.991792e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 118 233 - C_Lyso_14 CA_Lyso_28 1 3.852141e-03 1.091109e-05 ; 0.376150 3.399980e-01 9.999616e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 234 - C_Lyso_14 C_Lyso_28 1 6.911065e-03 3.602535e-05 ; 0.416400 3.314528e-01 8.468744e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 118 235 - C_Lyso_14 O_Lyso_28 1 3.126155e-03 7.416527e-06 ; 0.365201 3.294280e-01 8.141771e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 118 236 - C_Lyso_14 CG1_Lyso_58 1 7.436922e-03 7.072896e-05 ; 0.460293 1.954921e-01 6.020427e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 118 450 - C_Lyso_14 CD_Lyso_58 1 4.425221e-03 3.080318e-05 ; 0.436962 1.589331e-01 2.957236e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 118 452 - O_Lyso_14 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 119 - O_Lyso_14 CB_Lyso_15 1 0.000000e+00 3.302785e-05 ; 0.423227 -3.302785e-05 9.999930e-01 9.999838e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 122 - O_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.301338e-05 ; 0.391621 -1.301338e-05 9.984993e-01 8.659564e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 123 - O_Lyso_14 CD1_Lyso_15 1 0.000000e+00 5.005766e-06 ; 0.361651 -5.005766e-06 1.774880e-02 2.213579e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 124 - O_Lyso_14 CD2_Lyso_15 1 0.000000e+00 5.877696e-06 ; 0.366522 -5.877696e-06 8.716654e-01 3.114587e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 125 - O_Lyso_14 C_Lyso_15 1 0.000000e+00 2.099591e-06 ; 0.336391 -2.099591e-06 9.999983e-01 9.865043e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 126 - O_Lyso_14 O_Lyso_15 1 0.000000e+00 4.083405e-05 ; 0.430776 -4.083405e-05 9.986890e-01 9.086725e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 119 127 - O_Lyso_14 N_Lyso_16 1 0.000000e+00 8.877924e-07 ; 0.313107 -8.877924e-07 9.364491e-01 6.948854e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 119 128 - O_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.392039e-06 ; 0.369094 -6.392039e-06 8.193576e-01 5.536746e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 129 - O_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.913122e-06 ; 0.345698 -2.913122e-06 2.752650e-04 2.369909e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 130 - O_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.622281e-06 ; 0.352032 -3.622281e-06 3.862225e-04 2.328952e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 131 - O_Lyso_14 C_Lyso_16 1 1.711430e-03 4.765905e-06 ; 0.375086 1.536430e-01 3.147952e-01 1.586755e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 135 - O_Lyso_14 O_Lyso_16 1 6.970356e-04 8.747748e-07 ; 0.328428 1.388525e-01 9.715442e-01 6.529052e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 119 136 - O_Lyso_14 CA_Lyso_17 1 0.000000e+00 3.711304e-06 ; 0.352745 -3.711304e-06 5.866000e-05 8.626842e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 138 - O_Lyso_14 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 144 - O_Lyso_14 CG_Lyso_18 1 0.000000e+00 1.437780e-06 ; 0.325943 -1.437780e-06 1.018000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 148 - O_Lyso_14 CD1_Lyso_18 1 2.115949e-03 4.701752e-06 ; 0.361237 2.380623e-01 1.377635e-01 1.674800e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 149 - O_Lyso_14 CD2_Lyso_18 1 2.115949e-03 4.701752e-06 ; 0.361237 2.380623e-01 1.377635e-01 1.674800e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 150 - O_Lyso_14 CE1_Lyso_18 1 1.759200e-03 3.005849e-06 ; 0.345760 2.573968e-01 2.006385e-01 7.592125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 151 - O_Lyso_14 CE2_Lyso_18 1 1.759200e-03 3.005849e-06 ; 0.345760 2.573968e-01 2.006385e-01 7.592125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 152 - O_Lyso_14 OH_Lyso_18 1 0.000000e+00 5.960865e-07 ; 0.302884 -5.960865e-07 2.448000e-05 1.687495e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 119 154 - O_Lyso_14 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 156 - O_Lyso_14 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 165 - O_Lyso_14 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 170 - O_Lyso_14 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 171 - O_Lyso_14 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 173 - O_Lyso_14 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 180 - O_Lyso_14 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 186 - O_Lyso_14 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 187 - O_Lyso_14 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 189 - O_Lyso_14 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 193 - O_Lyso_14 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 205 - O_Lyso_14 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 217 - O_Lyso_14 O_Lyso_26 1 0.000000e+00 3.142429e-06 ; 0.347887 -3.142429e-06 9.825950e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 119 224 - O_Lyso_14 CA_Lyso_27 1 3.975111e-03 1.163854e-05 ; 0.378232 3.394221e-01 9.888249e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 226 - O_Lyso_14 CB_Lyso_27 1 6.238943e-03 2.974110e-05 ; 0.410243 3.271938e-01 7.795637e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 227 - O_Lyso_14 CG1_Lyso_27 1 1.432417e-03 1.517000e-06 ; 0.319266 3.381373e-01 9.644277e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 228 - O_Lyso_14 CG2_Lyso_27 1 0.000000e+00 1.862004e-06 ; 0.333042 -1.862004e-06 2.787425e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 229 - O_Lyso_14 CD_Lyso_27 1 1.469010e-03 1.670426e-06 ; 0.323073 3.229698e-01 7.180916e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 230 - O_Lyso_14 C_Lyso_27 1 2.562414e-03 4.841771e-06 ; 0.351608 3.390271e-01 9.812602e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 231 - O_Lyso_14 O_Lyso_27 1 7.856858e-03 5.397625e-05 ; 0.436006 2.859138e-01 3.493341e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 119 232 - O_Lyso_14 N_Lyso_28 1 3.547647e-04 9.254267e-08 ; 0.252775 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 119 233 - O_Lyso_14 CA_Lyso_28 1 6.587135e-04 3.190468e-07 ; 0.280238 3.399998e-01 9.999967e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 234 - O_Lyso_14 C_Lyso_28 1 2.283546e-03 3.842969e-06 ; 0.344886 3.392287e-01 9.851139e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 119 235 - O_Lyso_14 O_Lyso_28 1 1.356444e-03 1.352902e-06 ; 0.316090 3.399990e-01 9.999812e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 119 236 - O_Lyso_14 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 244 - O_Lyso_14 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 248 - O_Lyso_14 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 258 - O_Lyso_14 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 266 - O_Lyso_14 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 274 - O_Lyso_14 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 281 - O_Lyso_14 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 290 - O_Lyso_14 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 296 - O_Lyso_14 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 303 - O_Lyso_14 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 309 - O_Lyso_14 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 317 - O_Lyso_14 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 322 - O_Lyso_14 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 325 - O_Lyso_14 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 330 - O_Lyso_14 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 335 - O_Lyso_14 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 344 - O_Lyso_14 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 350 - O_Lyso_14 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 356 - O_Lyso_14 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 357 - O_Lyso_14 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 359 - O_Lyso_14 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 367 - O_Lyso_14 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 372 - O_Lyso_14 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 373 - O_Lyso_14 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 375 - O_Lyso_14 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 384 - O_Lyso_14 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 389 - O_Lyso_14 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 397 - O_Lyso_14 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 401 - O_Lyso_14 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 412 - O_Lyso_14 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 417 - O_Lyso_14 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 420 - O_Lyso_14 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 427 - O_Lyso_14 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 432 - O_Lyso_14 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 435 - O_Lyso_14 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 439 - O_Lyso_14 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 446 - O_Lyso_14 CB_Lyso_58 1 0.000000e+00 8.591507e-06 ; 0.378302 -8.591507e-06 1.150000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 449 - O_Lyso_14 CG1_Lyso_58 1 4.353571e-03 1.903881e-05 ; 0.404389 2.488808e-01 1.700186e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 119 450 - O_Lyso_14 CD_Lyso_58 1 2.717726e-03 7.569484e-06 ; 0.375097 2.439411e-01 1.544474e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 452 - O_Lyso_14 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 454 - O_Lyso_14 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 461 - O_Lyso_14 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 470 - O_Lyso_14 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 475 - O_Lyso_14 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 476 - O_Lyso_14 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 478 - O_Lyso_14 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 484 - O_Lyso_14 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 485 - O_Lyso_14 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 487 - O_Lyso_14 CA_Lyso_63 1 0.000000e+00 5.780998e-06 ; 0.366016 -5.780998e-06 1.008325e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 119 489 - O_Lyso_14 CB_Lyso_63 1 2.509633e-03 9.873397e-06 ; 0.397322 1.594754e-01 2.988586e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 119 490 - O_Lyso_14 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 492 - O_Lyso_14 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 498 - O_Lyso_14 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 499 - O_Lyso_14 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 501 - O_Lyso_14 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 510 - O_Lyso_14 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 518 - O_Lyso_14 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 529 - O_Lyso_14 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 534 - O_Lyso_14 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 537 - O_Lyso_14 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 543 - O_Lyso_14 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 546 - O_Lyso_14 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 551 - O_Lyso_14 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 552 - O_Lyso_14 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 554 - O_Lyso_14 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 561 - O_Lyso_14 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 566 - O_Lyso_14 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 567 - O_Lyso_14 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 569 - O_Lyso_14 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 574 - O_Lyso_14 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 579 - O_Lyso_14 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 586 - O_Lyso_14 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 597 - O_Lyso_14 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 601 - O_Lyso_14 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 609 - O_Lyso_14 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 617 - O_Lyso_14 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 628 - O_Lyso_14 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 633 - O_Lyso_14 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 636 - O_Lyso_14 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 641 - O_Lyso_14 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 650 - O_Lyso_14 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 658 - O_Lyso_14 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 667 - O_Lyso_14 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 674 - O_Lyso_14 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 681 - O_Lyso_14 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 693 - O_Lyso_14 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 698 - O_Lyso_14 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 699 - O_Lyso_14 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 701 - O_Lyso_14 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 707 - O_Lyso_14 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 715 - O_Lyso_14 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 720 - O_Lyso_14 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 721 - O_Lyso_14 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 723 - O_Lyso_14 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 728 - O_Lyso_14 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 735 - O_Lyso_14 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 746 - O_Lyso_14 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 757 - O_Lyso_14 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 762 - O_Lyso_14 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 767 - O_Lyso_14 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 772 - O_Lyso_14 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 780 - O_Lyso_14 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 785 - O_Lyso_14 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 788 - O_Lyso_14 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 796 - O_Lyso_14 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 803 - O_Lyso_14 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 814 - O_Lyso_14 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 820 - O_Lyso_14 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 823 - O_Lyso_14 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 831 - O_Lyso_14 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 835 - O_Lyso_14 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 841 - O_Lyso_14 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 842 - O_Lyso_14 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 844 - O_Lyso_14 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 851 - O_Lyso_14 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 855 - O_Lyso_14 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 862 - O_Lyso_14 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 867 - O_Lyso_14 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 871 - O_Lyso_14 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 882 - O_Lyso_14 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 889 - O_Lyso_14 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 894 - O_Lyso_14 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 897 - O_Lyso_14 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 903 - O_Lyso_14 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 911 - O_Lyso_14 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 922 - O_Lyso_14 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 930 - O_Lyso_14 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 938 - O_Lyso_14 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 944 - O_Lyso_14 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 947 - O_Lyso_14 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 953 - O_Lyso_14 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 956 - O_Lyso_14 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 965 - O_Lyso_14 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 976 - O_Lyso_14 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 990 - O_Lyso_14 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 995 - O_Lyso_14 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 996 - O_Lyso_14 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 998 - O_Lyso_14 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1004 - O_Lyso_14 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1005 - O_Lyso_14 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1007 - O_Lyso_14 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1012 - O_Lyso_14 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1017 - O_Lyso_14 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1024 - O_Lyso_14 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1029 - O_Lyso_14 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1032 - O_Lyso_14 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1040 - O_Lyso_14 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1045 - O_Lyso_14 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1054 - O_Lyso_14 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1060 - O_Lyso_14 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1071 - O_Lyso_14 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1085 - O_Lyso_14 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1097 - O_Lyso_14 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1102 - O_Lyso_14 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1105 - O_Lyso_14 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1111 - O_Lyso_14 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1114 - O_Lyso_14 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1121 - O_Lyso_14 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1128 - O_Lyso_14 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1133 - O_Lyso_14 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1136 - O_Lyso_14 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1147 - O_Lyso_14 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1152 - O_Lyso_14 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1161 - O_Lyso_14 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1172 - O_Lyso_14 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1179 - O_Lyso_14 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1187 - O_Lyso_14 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1194 - O_Lyso_14 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1201 - O_Lyso_14 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1206 - O_Lyso_14 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1217 - O_Lyso_14 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1224 - O_Lyso_14 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1228 - O_Lyso_14 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1235 - O_Lyso_14 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1249 - O_Lyso_14 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1254 - O_Lyso_14 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1255 - O_Lyso_14 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1257 - O_Lyso_14 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1262 - O_Lyso_14 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 119 1274 - O_Lyso_14 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1283 - O_Lyso_14 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 119 1284 - N_Lyso_15 CD1_Lyso_15 1 0.000000e+00 1.143061e-05 ; 0.387411 -1.143061e-05 9.999993e-01 9.944382e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 120 124 - N_Lyso_15 CD2_Lyso_15 1 0.000000e+00 4.499147e-06 ; 0.358449 -4.499147e-06 9.999747e-01 8.814674e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 120 125 - N_Lyso_15 CA_Lyso_16 1 0.000000e+00 2.912784e-06 ; 0.345694 -2.912784e-06 9.999996e-01 9.998723e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 120 129 - N_Lyso_15 CB_Lyso_16 1 0.000000e+00 4.570677e-06 ; 0.358921 -4.570677e-06 5.981461e-01 1.705080e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 130 - N_Lyso_15 CG_Lyso_16 1 0.000000e+00 5.405964e-06 ; 0.363976 -5.405964e-06 6.908943e-02 9.559679e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 131 - N_Lyso_15 CD_Lyso_16 1 0.000000e+00 3.735754e-06 ; 0.352938 -3.735754e-06 3.545480e-03 3.947152e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 132 - N_Lyso_15 CE_Lyso_16 1 0.000000e+00 4.822181e-06 ; 0.360526 -4.822181e-06 2.460525e-04 1.932952e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 133 - N_Lyso_15 NZ_Lyso_16 1 0.000000e+00 2.978396e-06 ; 0.346337 -2.978396e-06 4.657500e-06 2.950790e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 120 134 - N_Lyso_15 C_Lyso_16 1 2.451220e-03 1.116813e-05 ; 0.407161 1.345005e-01 4.008849e-01 2.931972e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 135 - N_Lyso_15 O_Lyso_16 1 1.554080e-03 3.393942e-06 ; 0.360196 1.779026e-01 3.097098e-01 9.740110e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 120 136 - N_Lyso_15 CD1_Lyso_18 1 0.000000e+00 2.386077e-06 ; 0.339996 -2.386077e-06 2.865750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 149 - N_Lyso_15 CD2_Lyso_18 1 0.000000e+00 2.386077e-06 ; 0.339996 -2.386077e-06 2.865750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 150 - N_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.406311e-06 ; 0.340235 -2.406311e-06 2.622500e-05 2.631500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 151 - N_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.406311e-06 ; 0.340235 -2.406311e-06 2.622500e-05 2.631500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 152 - N_Lyso_15 CG1_Lyso_27 1 7.106557e-03 5.087759e-05 ; 0.439014 2.481601e-01 1.676525e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 228 - N_Lyso_15 CD_Lyso_27 1 5.399413e-03 2.781442e-05 ; 0.415579 2.620373e-01 2.195852e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 120 230 - N_Lyso_15 CA_Lyso_28 1 7.094124e-03 5.155711e-05 ; 0.440114 2.440333e-01 1.547245e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 234 - N_Lyso_15 C_Lyso_28 1 0.000000e+00 3.378290e-06 ; 0.349992 -3.378290e-06 3.700000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 120 235 - N_Lyso_15 O_Lyso_28 1 0.000000e+00 8.016979e-07 ; 0.310457 -8.016979e-07 1.598500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 120 236 - N_Lyso_15 CG1_Lyso_58 1 5.456722e-03 3.982071e-05 ; 0.440416 1.869367e-01 5.097733e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 120 450 - N_Lyso_15 CD_Lyso_58 1 1.976148e-03 1.003787e-05 ; 0.414607 9.726075e-02 8.913775e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 120 452 - N_Lyso_15 CB_Lyso_63 1 0.000000e+00 4.337229e-06 ; 0.357356 -4.337229e-06 2.882500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 120 490 - CA_Lyso_15 CB_Lyso_16 1 0.000000e+00 3.664186e-05 ; 0.426905 -3.664186e-05 9.999998e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 130 - CA_Lyso_15 CG_Lyso_16 1 0.000000e+00 3.922212e-05 ; 0.429333 -3.922212e-05 5.950735e-01 8.641361e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 131 - CA_Lyso_15 CD_Lyso_16 1 0.000000e+00 6.095799e-05 ; 0.445402 -6.095799e-05 9.627633e-02 2.856917e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 132 - CA_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.268609e-04 ; 0.473453 -1.268609e-04 1.782013e-02 7.546835e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 133 - CA_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.110644e-06 ; 0.372385 -7.110644e-06 1.890185e-03 2.945639e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 121 134 - CA_Lyso_15 C_Lyso_16 1 0.000000e+00 1.402000e-05 ; 0.394060 -1.402000e-05 1.000000e+00 9.999979e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 135 - CA_Lyso_15 O_Lyso_16 1 0.000000e+00 4.729177e-06 ; 0.359942 -4.729177e-06 9.950061e-01 6.959861e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 121 136 - CA_Lyso_15 N_Lyso_17 1 0.000000e+00 9.784278e-05 ; 0.463316 -9.784278e-05 3.325031e-02 4.379735e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 121 137 - CA_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.026342e-04 ; 0.552132 -8.026342e-04 2.564567e-02 4.096021e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 138 - CA_Lyso_15 CD1_Lyso_18 1 0.000000e+00 2.077089e-05 ; 0.407181 -2.077089e-05 4.926250e-05 2.458330e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 149 - CA_Lyso_15 CD2_Lyso_18 1 0.000000e+00 2.077089e-05 ; 0.407181 -2.077089e-05 4.926250e-05 2.458330e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 150 - CA_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.136620e-05 ; 0.408141 -2.136620e-05 7.764500e-05 5.238435e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 151 - CA_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.136620e-05 ; 0.408141 -2.136620e-05 7.764500e-05 5.238435e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 152 - CA_Lyso_15 CA_Lyso_27 1 3.743006e-02 1.165890e-03 ; 0.560927 3.004163e-01 4.631431e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 226 - CA_Lyso_15 CB_Lyso_27 1 3.425494e-02 9.332205e-04 ; 0.548542 3.143418e-01 6.071774e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 227 - CA_Lyso_15 CG1_Lyso_27 1 8.932512e-03 5.870176e-05 ; 0.432792 3.398099e-01 9.963111e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 228 - CA_Lyso_15 CG2_Lyso_27 1 0.000000e+00 3.680755e-05 ; 0.427066 -3.680755e-05 3.530250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 229 - CA_Lyso_15 CD_Lyso_27 1 6.187812e-03 2.815600e-05 ; 0.407073 3.399721e-01 9.994578e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 230 - CA_Lyso_15 C_Lyso_27 1 0.000000e+00 1.331258e-05 ; 0.392363 -1.331258e-05 1.178520e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 231 - CA_Lyso_15 N_Lyso_28 1 1.183597e-02 1.098615e-04 ; 0.458431 3.187881e-01 6.620101e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 121 233 - CA_Lyso_15 CA_Lyso_28 1 1.855786e-02 2.538298e-04 ; 0.489030 3.391977e-01 9.845208e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 234 - CA_Lyso_15 C_Lyso_28 1 0.000000e+00 1.315590e-05 ; 0.391977 -1.315590e-05 1.275870e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 235 - CA_Lyso_15 O_Lyso_28 1 0.000000e+00 5.549743e-06 ; 0.364773 -5.549743e-06 1.457025e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 121 236 - CA_Lyso_15 O_Lyso_56 1 0.000000e+00 4.994276e-06 ; 0.361581 -4.994276e-06 3.527450e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 121 439 - CA_Lyso_15 CA_Lyso_57 1 2.088276e-02 3.207273e-04 ; 0.498568 3.399225e-01 9.984947e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 441 - CA_Lyso_15 CB_Lyso_57 1 2.952812e-02 6.535556e-04 ; 0.529876 3.335254e-01 8.817025e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 442 - CA_Lyso_15 CG1_Lyso_57 1 1.294765e-02 1.346208e-04 ; 0.467183 3.113218e-01 5.725483e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 443 - CA_Lyso_15 CG2_Lyso_57 1 9.369406e-03 7.883198e-05 ; 0.450988 2.783952e-01 3.018186e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 444 - CA_Lyso_15 C_Lyso_57 1 1.616815e-02 2.337669e-04 ; 0.493576 2.795618e-01 3.087435e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 445 - CA_Lyso_15 N_Lyso_58 1 7.944753e-03 4.643119e-05 ; 0.424413 3.398529e-01 9.971438e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 121 447 - CA_Lyso_15 CA_Lyso_58 1 1.571920e-02 1.816958e-04 ; 0.475502 3.399822e-01 9.996539e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 448 - CA_Lyso_15 CB_Lyso_58 1 1.777294e-02 2.322679e-04 ; 0.485331 3.399924e-01 9.998526e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 449 - CA_Lyso_15 CG1_Lyso_58 1 3.781274e-03 1.051326e-05 ; 0.374987 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 121 450 - CA_Lyso_15 CG2_Lyso_58 1 1.285863e-02 2.562963e-04 ; 0.520704 1.612823e-01 3.095461e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 451 - CA_Lyso_15 CD_Lyso_58 1 6.138225e-03 2.782052e-05 ; 0.406806 3.385793e-01 9.727525e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 452 - CA_Lyso_15 C_Lyso_58 1 1.256448e-02 1.162474e-04 ; 0.458184 3.395048e-01 9.904168e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 453 - CA_Lyso_15 O_Lyso_58 1 4.586201e-03 1.547315e-05 ; 0.387276 3.398343e-01 9.967833e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 121 454 - CA_Lyso_15 N_Lyso_59 1 0.000000e+00 9.703290e-06 ; 0.382158 -9.703290e-06 2.098750e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 121 455 - CA_Lyso_15 CA_Lyso_59 1 3.586035e-02 1.155638e-03 ; 0.564115 2.781938e-01 3.006387e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 121 456 - CA_Lyso_15 C_Lyso_59 1 0.000000e+00 1.349617e-05 ; 0.392812 -1.349617e-05 1.073865e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 121 460 - CA_Lyso_15 O_Lyso_59 1 0.000000e+00 6.062078e-06 ; 0.367467 -6.062078e-06 6.446000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 121 461 - CA_Lyso_15 CB_Lyso_63 1 1.998635e-02 3.536451e-04 ; 0.510472 2.823836e-01 3.261583e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 121 490 - CB_Lyso_15 CA_Lyso_16 1 0.000000e+00 5.565116e-05 ; 0.442035 -5.565116e-05 9.999982e-01 9.999806e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 129 - CB_Lyso_15 CB_Lyso_16 1 0.000000e+00 2.112794e-05 ; 0.407760 -2.112794e-05 8.788586e-01 4.940725e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 130 - CB_Lyso_15 CG_Lyso_16 1 0.000000e+00 2.607887e-05 ; 0.414977 -2.607887e-05 2.721348e-01 1.284501e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 131 - CB_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.151120e-05 ; 0.387638 -1.151120e-05 1.289885e-02 2.651676e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 132 - CB_Lyso_15 CE_Lyso_16 1 0.000000e+00 4.609148e-05 ; 0.435146 -4.609148e-05 1.102851e-02 1.566955e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 133 - CB_Lyso_15 NZ_Lyso_16 1 0.000000e+00 3.197724e-06 ; 0.348394 -3.197724e-06 2.458627e-03 9.131040e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 122 134 - CB_Lyso_15 C_Lyso_16 1 0.000000e+00 7.552802e-06 ; 0.374262 -7.552802e-06 4.294300e-04 5.922618e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 122 135 - CB_Lyso_15 CG1_Lyso_27 1 9.324999e-03 1.476941e-04 ; 0.501132 1.471887e-01 2.353445e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 228 - CB_Lyso_15 CD_Lyso_27 1 1.002073e-02 1.324120e-04 ; 0.486226 1.895882e-01 5.367463e-02 2.501875e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 230 - CB_Lyso_15 CA_Lyso_57 1 2.302602e-02 3.987030e-04 ; 0.508634 3.324514e-01 8.634789e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 441 - CB_Lyso_15 CB_Lyso_57 1 2.190862e-02 3.784547e-04 ; 0.508432 3.170706e-01 6.402667e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 442 - CB_Lyso_15 CG1_Lyso_57 1 6.411045e-03 3.350565e-05 ; 0.416580 3.066759e-01 5.230914e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 443 - CB_Lyso_15 CG2_Lyso_57 1 4.536620e-03 1.887825e-05 ; 0.401056 2.725481e-01 2.693810e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 444 - CB_Lyso_15 C_Lyso_57 1 6.796690e-03 7.076037e-05 ; 0.467285 1.632093e-01 3.213649e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 122 445 - CB_Lyso_15 N_Lyso_58 1 7.188828e-03 3.876475e-05 ; 0.418758 3.332876e-01 8.776350e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 122 447 - CB_Lyso_15 CA_Lyso_58 1 1.282098e-02 1.208816e-04 ; 0.459628 3.399558e-01 9.991408e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 448 - CB_Lyso_15 CB_Lyso_58 1 2.002910e-02 2.972057e-04 ; 0.495716 3.374470e-01 9.515685e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 449 - CB_Lyso_15 CG1_Lyso_58 1 6.335236e-03 2.952727e-05 ; 0.408705 3.398148e-01 9.964044e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 450 - CB_Lyso_15 CG2_Lyso_58 1 0.000000e+00 1.757053e-05 ; 0.401543 -1.757053e-05 4.174000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 451 - CB_Lyso_15 CD_Lyso_58 1 7.863725e-03 5.580932e-05 ; 0.438376 2.770065e-01 2.937775e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 452 - CB_Lyso_15 C_Lyso_58 1 6.162931e-03 2.794020e-05 ; 0.406824 3.398483e-01 9.970544e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 122 453 - CB_Lyso_15 O_Lyso_58 1 1.379221e-03 1.398787e-06 ; 0.316971 3.399821e-01 9.996518e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 122 454 - CB_Lyso_15 N_Lyso_59 1 4.152019e-03 3.185046e-05 ; 0.444095 1.353141e-01 1.868197e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 122 455 - CB_Lyso_15 CA_Lyso_59 1 2.149467e-02 3.429899e-04 ; 0.501755 3.367599e-01 9.389385e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 456 - CB_Lyso_15 CB_Lyso_59 1 0.000000e+00 4.876777e-05 ; 0.437198 -4.876777e-05 3.967500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 457 - CB_Lyso_15 C_Lyso_59 1 1.023812e-02 1.002995e-04 ; 0.462572 2.612654e-01 2.163140e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 122 460 - CB_Lyso_15 CA_Lyso_60 1 2.257414e-02 4.943568e-04 ; 0.528938 2.577044e-01 2.018420e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 463 - CB_Lyso_15 CB_Lyso_60 1 0.000000e+00 2.144397e-05 ; 0.408265 -2.144397e-05 1.027725e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 464 - CB_Lyso_15 CG_Lyso_60 1 4.687319e-03 7.536295e-05 ; 0.502388 7.288382e-02 5.548785e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 465 - CB_Lyso_15 CD_Lyso_60 1 0.000000e+00 2.261614e-05 ; 0.410080 -2.261614e-05 6.221250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 466 - CB_Lyso_15 CE_Lyso_60 1 0.000000e+00 2.096537e-05 ; 0.407498 -2.096537e-05 1.261500e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 122 467 - CB_Lyso_15 CA_Lyso_63 1 0.000000e+00 5.708982e-05 ; 0.442976 -5.708982e-05 7.037500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 122 489 - CB_Lyso_15 CB_Lyso_63 1 7.663500e-03 1.051200e-04 ; 0.489264 1.396718e-01 2.033407e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 122 490 - CG_Lyso_15 O_Lyso_15 1 0.000000e+00 4.523365e-05 ; 0.434465 -4.523365e-05 1.000000e+00 9.994053e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 123 127 - CG_Lyso_15 N_Lyso_16 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.000000e+00 9.999872e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 128 - CG_Lyso_15 CA_Lyso_16 1 0.000000e+00 6.218051e-04 ; 0.540511 -6.218051e-04 9.235909e-01 9.924397e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 129 - CG_Lyso_15 CB_Lyso_16 1 0.000000e+00 4.075452e-05 ; 0.430706 -4.075452e-05 1.009200e-04 1.967429e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 130 - CG_Lyso_15 CG_Lyso_16 1 0.000000e+00 5.163517e-04 ; 0.532205 -5.163517e-04 7.272850e-03 7.869774e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 131 - CG_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.385241e-05 ; 0.393665 -1.385241e-05 2.711157e-03 2.036752e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 132 - CG_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.868544e-05 ; 0.403607 -1.868544e-05 8.557925e-04 1.496164e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 133 - CG_Lyso_15 NZ_Lyso_16 1 0.000000e+00 9.706779e-06 ; 0.382170 -9.706779e-06 2.647250e-04 8.489162e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 123 134 - CG_Lyso_15 N_Lyso_28 1 0.000000e+00 9.422832e-06 ; 0.381225 -9.422832e-06 2.680825e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 233 - CG_Lyso_15 CA_Lyso_28 1 2.068272e-02 4.128124e-04 ; 0.520824 2.590612e-01 2.072384e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 234 - CG_Lyso_15 C_Lyso_28 1 0.000000e+00 1.812196e-05 ; 0.402578 -1.812196e-05 1.031125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 123 235 - CG_Lyso_15 O_Lyso_28 1 0.000000e+00 6.904690e-06 ; 0.371474 -6.904690e-06 1.685750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 123 236 - CG_Lyso_15 CA_Lyso_57 1 1.113745e-02 3.888596e-04 ; 0.571700 7.974786e-02 6.341105e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 441 - CG_Lyso_15 CB_Lyso_57 1 1.326233e-02 4.486444e-04 ; 0.568696 9.801161e-02 9.044877e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 442 - CG_Lyso_15 CG1_Lyso_57 1 1.516797e-02 2.480684e-04 ; 0.503818 2.318587e-01 1.221081e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 443 - CG_Lyso_15 CG2_Lyso_57 1 1.431287e-02 2.277631e-04 ; 0.501525 2.248590e-01 1.065692e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 444 - CG_Lyso_15 C_Lyso_57 1 0.000000e+00 2.067235e-05 ; 0.407020 -2.067235e-05 2.833000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 123 445 - CG_Lyso_15 N_Lyso_58 1 8.731935e-03 9.786735e-05 ; 0.473065 1.947705e-01 5.936545e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 447 - CG_Lyso_15 CA_Lyso_58 1 2.459049e-02 4.449263e-04 ; 0.512374 3.397711e-01 9.955588e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 448 - CG_Lyso_15 CB_Lyso_58 1 3.140829e-02 7.346584e-04 ; 0.534778 3.356937e-01 9.196717e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 449 - CG_Lyso_15 CG1_Lyso_58 1 1.107073e-02 9.022660e-05 ; 0.448600 3.395924e-01 9.921048e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 450 - CG_Lyso_15 CG2_Lyso_58 1 0.000000e+00 4.326140e-05 ; 0.432854 -4.326140e-05 5.850000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 451 - CG_Lyso_15 CD_Lyso_58 1 1.524698e-02 1.910383e-04 ; 0.481936 3.042194e-01 4.986913e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 452 - CG_Lyso_15 C_Lyso_58 1 8.896356e-03 5.822339e-05 ; 0.432495 3.398340e-01 9.967768e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 123 453 - CG_Lyso_15 O_Lyso_58 1 2.295168e-03 3.873556e-06 ; 0.345050 3.399845e-01 9.996987e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 123 454 - CG_Lyso_15 N_Lyso_59 1 1.089747e-02 1.090002e-04 ; 0.464177 2.723732e-01 2.684665e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 455 - CG_Lyso_15 CA_Lyso_59 1 1.443569e-02 1.532400e-04 ; 0.468802 3.399720e-01 9.994551e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 456 - CG_Lyso_15 CB_Lyso_59 1 3.073945e-02 9.883418e-04 ; 0.563900 2.390149e-01 1.403390e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 457 - CG_Lyso_15 CG2_Lyso_59 1 0.000000e+00 3.546795e-05 ; 0.425748 -3.546795e-05 5.126750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 459 - CG_Lyso_15 C_Lyso_59 1 7.463036e-03 4.100445e-05 ; 0.420068 3.395784e-01 9.918358e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 123 460 - CG_Lyso_15 O_Lyso_59 1 7.103039e-03 3.859250e-05 ; 0.419285 3.268327e-01 7.741085e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 123 461 - CG_Lyso_15 N_Lyso_60 1 7.298962e-03 3.948591e-05 ; 0.418983 3.373028e-01 9.489043e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 462 - CG_Lyso_15 CA_Lyso_60 1 1.110444e-02 9.069234e-05 ; 0.448758 3.399088e-01 9.982273e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 463 - CG_Lyso_15 CB_Lyso_60 1 1.609081e-02 1.928475e-04 ; 0.478380 3.356462e-01 9.188229e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 464 - CG_Lyso_15 CG_Lyso_60 1 9.924542e-03 7.900021e-05 ; 0.446841 3.116971e-01 5.767416e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 465 - CG_Lyso_15 CD_Lyso_60 1 1.582208e-02 2.426255e-04 ; 0.498439 2.579473e-01 2.027977e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 466 - CG_Lyso_15 CE_Lyso_60 1 9.778448e-03 1.056642e-04 ; 0.470193 2.262309e-01 1.094505e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 123 467 - CG_Lyso_15 N_Lyso_63 1 0.000000e+00 1.146007e-05 ; 0.387495 -1.146007e-05 4.529500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 123 488 - CG_Lyso_15 CA_Lyso_63 1 3.411302e-02 1.102624e-03 ; 0.564397 2.638474e-01 2.274521e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 123 489 - CG_Lyso_15 CB_Lyso_63 1 1.357082e-02 1.374400e-04 ; 0.465141 3.349955e-01 9.072710e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 123 490 - CD1_Lyso_15 C_Lyso_15 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 8.976286e-01 9.514471e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 124 126 - CD1_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.046099e-02 1.451276e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 124 127 - CD1_Lyso_15 N_Lyso_16 1 0.000000e+00 8.479622e-06 ; 0.377889 -8.479622e-06 1.980000e-06 3.041173e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 128 - CD1_Lyso_15 CD_Lyso_16 1 0.000000e+00 2.458322e-05 ; 0.412940 -2.458322e-05 2.410000e-06 4.345777e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 132 - CD1_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.790502e-05 ; 0.402175 -1.790502e-05 1.177825e-04 4.598227e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 133 - CD1_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.524055e-06 ; 0.374143 -7.524055e-06 6.250750e-05 3.147172e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 124 134 - CD1_Lyso_15 CG1_Lyso_27 1 0.000000e+00 1.723393e-05 ; 0.400896 -1.723393e-05 5.063500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 228 - CD1_Lyso_15 CD_Lyso_27 1 0.000000e+00 1.282791e-05 ; 0.391153 -1.282791e-05 5.186750e-05 5.073750e-05 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 124 230 - CD1_Lyso_15 N_Lyso_28 1 0.000000e+00 3.997345e-06 ; 0.354934 -3.997345e-06 6.539750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 233 - CD1_Lyso_15 CA_Lyso_28 1 2.970646e-03 2.827469e-05 ; 0.460353 7.802681e-02 6.132402e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 234 - CD1_Lyso_15 CB_Lyso_57 1 0.000000e+00 3.754004e-05 ; 0.427768 -3.754004e-05 2.878750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 442 - CD1_Lyso_15 CG1_Lyso_57 1 5.367089e-03 5.670643e-05 ; 0.468435 1.269946e-01 1.589150e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 124 443 - CD1_Lyso_15 CG2_Lyso_57 1 4.808152e-03 5.009321e-05 ; 0.467341 1.153766e-01 1.267798e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 124 444 - CD1_Lyso_15 N_Lyso_58 1 0.000000e+00 3.392575e-06 ; 0.350115 -3.392575e-06 2.809550e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 447 - CD1_Lyso_15 CA_Lyso_58 1 1.962388e-02 3.390090e-04 ; 0.508438 2.839870e-01 3.364877e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 448 - CD1_Lyso_15 CB_Lyso_58 1 7.446194e-03 8.893058e-05 ; 0.478101 1.558682e-01 2.786140e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 449 - CD1_Lyso_15 CG1_Lyso_58 1 4.903088e-03 2.557903e-05 ; 0.416456 2.349607e-01 1.297003e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 450 - CD1_Lyso_15 CD_Lyso_58 1 3.224412e-03 1.948084e-05 ; 0.426769 1.334238e-01 1.800776e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 124 452 - CD1_Lyso_15 C_Lyso_58 1 7.043397e-03 3.793547e-05 ; 0.418675 3.269331e-01 7.756212e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 124 453 - CD1_Lyso_15 O_Lyso_58 1 1.720447e-03 2.184326e-06 ; 0.329063 3.387700e-01 9.763663e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 124 454 - CD1_Lyso_15 N_Lyso_59 1 5.547912e-03 3.273009e-05 ; 0.425079 2.350996e-01 1.300511e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 455 - CD1_Lyso_15 CA_Lyso_59 1 6.578679e-03 3.188565e-05 ; 0.411380 3.393299e-01 9.870546e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 456 - CD1_Lyso_15 CB_Lyso_59 1 1.887192e-02 3.153064e-04 ; 0.505614 2.823835e-01 3.261574e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 457 - CD1_Lyso_15 C_Lyso_59 1 3.233758e-03 7.763213e-06 ; 0.365922 3.367547e-01 9.388433e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 124 460 - CD1_Lyso_15 O_Lyso_59 1 2.141087e-03 4.055571e-06 ; 0.351752 2.825900e-01 3.274695e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 124 461 - CD1_Lyso_15 N_Lyso_60 1 2.152773e-03 3.442627e-06 ; 0.341965 3.365476e-01 9.350698e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 462 - CD1_Lyso_15 CA_Lyso_60 1 4.563122e-03 1.534331e-05 ; 0.387058 3.392699e-01 9.859033e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 463 - CD1_Lyso_15 CB_Lyso_60 1 5.218550e-03 2.021985e-05 ; 0.396313 3.367144e-01 9.381088e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 464 - CD1_Lyso_15 CG_Lyso_60 1 2.959244e-03 6.876289e-06 ; 0.363939 3.183812e-01 6.567928e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 465 - CD1_Lyso_15 CD_Lyso_60 1 6.238785e-03 3.429327e-05 ; 0.420099 2.837469e-01 3.349204e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 466 - CD1_Lyso_15 CE_Lyso_60 1 2.949499e-03 8.791858e-06 ; 0.379363 2.473750e-01 1.651124e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 124 467 - CD1_Lyso_15 NZ_Lyso_60 1 1.836841e-03 5.802512e-06 ; 0.383052 1.453675e-01 2.271559e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 124 468 - CD1_Lyso_15 C_Lyso_60 1 3.546449e-03 2.984854e-05 ; 0.451012 1.053427e-01 1.043071e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 124 469 - CD1_Lyso_15 O_Lyso_60 1 0.000000e+00 2.197365e-06 ; 0.337670 -2.197365e-06 6.382000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 124 470 - CD1_Lyso_15 N_Lyso_63 1 0.000000e+00 3.027776e-06 ; 0.346812 -3.027776e-06 6.768775e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 124 488 - CD1_Lyso_15 CA_Lyso_63 1 5.240832e-03 5.276498e-05 ; 0.464684 1.301352e-01 1.689223e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 124 489 - CD1_Lyso_15 CB_Lyso_63 1 1.511553e-03 2.901764e-06 ; 0.352538 1.968451e-01 6.180928e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 124 490 - CD2_Lyso_15 C_Lyso_15 1 0.000000e+00 1.954464e-05 ; 0.405122 -1.954464e-05 9.997682e-01 9.979746e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 126 - CD2_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.312809e-01 1.784365e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 125 127 - CD2_Lyso_15 N_Lyso_16 1 0.000000e+00 5.947489e-06 ; 0.366883 -5.947489e-06 1.693450e-04 5.565294e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 128 - CD2_Lyso_15 CA_Lyso_27 1 0.000000e+00 3.803506e-05 ; 0.428235 -3.803506e-05 2.508000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 226 - CD2_Lyso_15 CB_Lyso_27 1 0.000000e+00 3.603501e-05 ; 0.426312 -3.603501e-05 4.377750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 227 - CD2_Lyso_15 CG1_Lyso_27 1 5.032719e-03 6.675547e-05 ; 0.486535 9.485462e-02 8.506322e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 228 - CD2_Lyso_15 C_Lyso_27 1 0.000000e+00 8.665758e-06 ; 0.378574 -8.665758e-06 5.435000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 231 - CD2_Lyso_15 N_Lyso_28 1 2.252696e-03 1.169629e-05 ; 0.416125 1.084668e-01 1.108402e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 233 - CD2_Lyso_15 CA_Lyso_28 1 8.453909e-03 5.735265e-05 ; 0.435094 3.115313e-01 5.748854e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 234 - CD2_Lyso_15 C_Lyso_28 1 2.059436e-03 1.425960e-05 ; 0.436576 7.435824e-02 5.710175e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 235 - CD2_Lyso_15 O_Lyso_28 1 0.000000e+00 1.786838e-06 ; 0.331900 -1.786838e-06 3.878850e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 125 236 - CD2_Lyso_15 N_Lyso_29 1 0.000000e+00 4.611207e-06 ; 0.359185 -4.611207e-06 1.489250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 237 - CD2_Lyso_15 CG1_Lyso_29 1 0.000000e+00 1.880945e-05 ; 0.403829 -1.880945e-05 2.050000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 240 - CD2_Lyso_15 CG1_Lyso_57 1 0.000000e+00 1.111234e-05 ; 0.386501 -1.111234e-05 1.940775e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 125 443 - CD2_Lyso_15 CG2_Lyso_57 1 0.000000e+00 1.136807e-05 ; 0.387234 -1.136807e-05 1.594225e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 125 444 - CD2_Lyso_15 N_Lyso_58 1 3.134194e-03 2.134319e-05 ; 0.435367 1.150622e-01 1.260071e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 447 - CD2_Lyso_15 CA_Lyso_58 1 1.339122e-02 1.325352e-04 ; 0.463360 3.382587e-01 9.667069e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 448 - CD2_Lyso_15 CB_Lyso_58 1 1.267606e-02 1.189658e-04 ; 0.459275 3.376651e-01 9.556115e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 449 - CD2_Lyso_15 CG1_Lyso_58 1 2.996942e-03 6.623283e-06 ; 0.360910 3.390185e-01 9.810961e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 450 - CD2_Lyso_15 CD_Lyso_58 1 3.932954e-03 1.154639e-05 ; 0.378403 3.349126e-01 9.058100e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 125 452 - CD2_Lyso_15 C_Lyso_58 1 4.393941e-03 1.426013e-05 ; 0.384779 3.384737e-01 9.707575e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 453 - CD2_Lyso_15 O_Lyso_58 1 1.557085e-03 1.791687e-06 ; 0.323712 3.383006e-01 9.674944e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 125 454 - CD2_Lyso_15 N_Lyso_59 1 5.753179e-03 2.666537e-05 ; 0.408326 3.103189e-01 5.614904e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 455 - CD2_Lyso_15 CA_Lyso_59 1 5.908938e-03 2.573496e-05 ; 0.404113 3.391841e-01 9.842592e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 456 - CD2_Lyso_15 CB_Lyso_59 1 1.912990e-02 3.451696e-04 ; 0.512138 2.650530e-01 2.328472e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 457 - CD2_Lyso_15 CG2_Lyso_59 1 0.000000e+00 1.336018e-05 ; 0.392480 -1.336018e-05 3.444250e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 125 459 - CD2_Lyso_15 C_Lyso_59 1 1.828954e-03 2.465436e-06 ; 0.332365 3.391968e-01 9.845019e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 460 - CD2_Lyso_15 O_Lyso_59 1 1.273938e-03 1.197277e-06 ; 0.312974 3.388770e-01 9.783999e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 125 461 - CD2_Lyso_15 N_Lyso_60 1 2.221923e-03 3.643857e-06 ; 0.343404 3.387167e-01 9.753538e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 462 - CD2_Lyso_15 CA_Lyso_60 1 3.104128e-03 7.089155e-06 ; 0.362891 3.398012e-01 9.961415e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 463 - CD2_Lyso_15 CB_Lyso_60 1 7.306838e-03 3.963202e-05 ; 0.419166 3.367851e-01 9.393981e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 464 - CD2_Lyso_15 CG_Lyso_60 1 5.026246e-03 1.998885e-05 ; 0.398038 3.159656e-01 6.266554e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 465 - CD2_Lyso_15 CD_Lyso_60 1 7.186026e-03 5.706262e-05 ; 0.446660 2.262382e-01 1.094659e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 466 - CD2_Lyso_15 CE_Lyso_60 1 3.273589e-03 1.484540e-05 ; 0.406844 1.804664e-01 4.495058e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 125 467 - CD2_Lyso_15 C_Lyso_60 1 8.698934e-03 6.868125e-05 ; 0.446233 2.754444e-01 2.849877e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 469 - CD2_Lyso_15 O_Lyso_60 1 1.607157e-03 7.811281e-06 ; 0.411570 8.266742e-02 6.711517e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 125 470 - CD2_Lyso_15 N_Lyso_63 1 5.551580e-03 3.745597e-05 ; 0.434694 2.057084e-01 7.343530e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 125 488 - CD2_Lyso_15 CA_Lyso_63 1 1.183417e-02 1.040612e-04 ; 0.454316 3.364549e-01 9.333870e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 125 489 - CD2_Lyso_15 CB_Lyso_63 1 1.592170e-03 1.869892e-06 ; 0.324816 3.389239e-01 9.792924e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 125 490 - CD2_Lyso_15 C_Lyso_63 1 0.000000e+00 8.228652e-06 ; 0.376944 -8.228652e-06 1.001750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 125 491 - C_Lyso_15 CG_Lyso_16 1 0.000000e+00 5.582657e-06 ; 0.364953 -5.582657e-06 1.000000e+00 9.995747e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 131 - C_Lyso_15 CD_Lyso_16 1 0.000000e+00 6.029223e-06 ; 0.367301 -6.029223e-06 2.495307e-01 4.108282e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 132 - C_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.508584e-05 ; 0.413637 -2.508584e-05 2.153922e-02 7.729658e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 133 - C_Lyso_15 NZ_Lyso_16 1 0.000000e+00 2.113182e-06 ; 0.336572 -2.113182e-06 2.079225e-04 1.636983e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 126 134 - C_Lyso_15 O_Lyso_16 1 0.000000e+00 2.827827e-06 ; 0.344843 -2.827827e-06 9.999986e-01 9.023646e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 126 136 - C_Lyso_15 N_Lyso_17 1 0.000000e+00 2.118123e-05 ; 0.407846 -2.118123e-05 9.154894e-01 9.412950e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 126 137 - C_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.344082e-05 ; 0.457209 -8.344082e-05 2.876442e-01 7.441036e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 138 - C_Lyso_15 CB_Lyso_27 1 1.390620e-02 1.979623e-04 ; 0.492299 2.442162e-01 1.552757e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 227 - C_Lyso_15 CG1_Lyso_27 1 4.244757e-03 1.334106e-05 ; 0.382727 3.376412e-01 9.551681e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 228 - C_Lyso_15 CD_Lyso_27 1 2.260465e-03 3.757319e-06 ; 0.344176 3.399834e-01 9.996777e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 126 230 - C_Lyso_15 N_Lyso_28 1 0.000000e+00 2.275883e-06 ; 0.338659 -2.275883e-06 4.645500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 126 233 - C_Lyso_15 CA_Lyso_28 1 0.000000e+00 7.904418e-06 ; 0.375684 -7.904418e-06 2.610800e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 234 - C_Lyso_15 C_Lyso_56 1 3.992008e-03 2.765942e-05 ; 0.436625 1.440389e-01 2.213625e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 126 438 - C_Lyso_15 O_Lyso_56 1 3.724247e-03 1.106545e-05 ; 0.379159 3.133630e-01 5.957311e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 126 439 - C_Lyso_15 N_Lyso_57 1 0.000000e+00 2.154814e-06 ; 0.337120 -2.154814e-06 7.898250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 126 440 - C_Lyso_15 CA_Lyso_57 1 4.632670e-03 1.578265e-05 ; 0.387904 3.399562e-01 9.991485e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 441 - C_Lyso_15 CB_Lyso_57 1 8.109933e-03 4.850437e-05 ; 0.426050 3.389952e-01 9.806516e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 442 - C_Lyso_15 CG1_Lyso_57 1 3.860828e-03 1.164769e-05 ; 0.380125 3.199346e-01 6.769355e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 126 443 - C_Lyso_15 CG2_Lyso_57 1 3.281146e-03 8.881090e-06 ; 0.373313 3.030574e-01 4.875496e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 126 444 - C_Lyso_15 C_Lyso_57 1 7.510148e-03 4.325280e-05 ; 0.423377 3.260039e-01 7.617331e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 126 445 - C_Lyso_15 N_Lyso_58 1 3.208529e-03 7.573262e-06 ; 0.364891 3.398357e-01 9.968101e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 126 447 - C_Lyso_15 CA_Lyso_58 1 1.115174e-02 9.148522e-05 ; 0.449091 3.398401e-01 9.968957e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 448 - C_Lyso_15 CB_Lyso_58 1 1.407126e-02 1.472955e-04 ; 0.467709 3.360600e-01 9.262463e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 126 449 - C_Lyso_15 CG1_Lyso_58 1 3.876463e-03 1.105148e-05 ; 0.376557 3.399311e-01 9.986615e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 126 450 - C_Lyso_15 CD_Lyso_58 1 4.758769e-03 2.066024e-05 ; 0.403900 2.740274e-01 2.772425e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 126 452 - C_Lyso_15 C_Lyso_58 1 5.154106e-03 3.511517e-05 ; 0.435402 1.891264e-01 5.319474e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 126 453 - C_Lyso_15 O_Lyso_58 1 3.685507e-03 1.219127e-05 ; 0.386004 2.785387e-01 3.026619e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 126 454 - O_Lyso_15 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 127 - O_Lyso_15 CB_Lyso_16 1 0.000000e+00 7.215975e-06 ; 0.372842 -7.215975e-06 9.999918e-01 9.999786e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 130 - O_Lyso_15 CG_Lyso_16 1 0.000000e+00 2.879158e-06 ; 0.345360 -2.879158e-06 5.259971e-01 6.380731e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 131 - O_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.310004e-05 ; 0.391838 -1.310004e-05 2.874535e-02 1.531848e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 132 - O_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.411919e-06 ; 0.340301 -2.411919e-06 2.318782e-03 4.094041e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 133 - O_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.863367e-06 ; 0.333062 -1.863367e-06 5.425000e-07 9.119600e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 127 134 - O_Lyso_15 C_Lyso_16 1 0.000000e+00 7.104719e-06 ; 0.372359 -7.104719e-06 9.994621e-01 9.802407e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 127 135 - O_Lyso_15 O_Lyso_16 1 0.000000e+00 5.469289e-05 ; 0.441395 -5.469289e-05 9.910749e-01 8.643390e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 127 136 - O_Lyso_15 N_Lyso_17 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 1.385849e-01 5.976423e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 127 137 - O_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 5.878585e-03 4.407711e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 138 - O_Lyso_15 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 144 - O_Lyso_15 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 156 - O_Lyso_15 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 165 - O_Lyso_15 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 170 - O_Lyso_15 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 171 - O_Lyso_15 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 173 - O_Lyso_15 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 180 - O_Lyso_15 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 186 - O_Lyso_15 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 187 - O_Lyso_15 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 189 - O_Lyso_15 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 193 - O_Lyso_15 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 205 - O_Lyso_15 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 217 - O_Lyso_15 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 224 - O_Lyso_15 CB_Lyso_27 1 3.037366e-03 2.562240e-05 ; 0.451184 9.001494e-02 7.742312e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 227 - O_Lyso_15 CG1_Lyso_27 1 2.961899e-03 6.725866e-06 ; 0.362546 3.260862e-01 7.629527e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 228 - O_Lyso_15 CD_Lyso_27 1 1.418944e-03 1.484833e-06 ; 0.318629 3.389950e-01 9.806470e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 230 - O_Lyso_15 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 232 - O_Lyso_15 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 236 - O_Lyso_15 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 244 - O_Lyso_15 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 248 - O_Lyso_15 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 258 - O_Lyso_15 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 266 - O_Lyso_15 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 274 - O_Lyso_15 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 281 - O_Lyso_15 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 290 - O_Lyso_15 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 296 - O_Lyso_15 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 303 - O_Lyso_15 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 309 - O_Lyso_15 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 317 - O_Lyso_15 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 322 - O_Lyso_15 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 325 - O_Lyso_15 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 330 - O_Lyso_15 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 335 - O_Lyso_15 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 344 - O_Lyso_15 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 350 - O_Lyso_15 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 356 - O_Lyso_15 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 357 - O_Lyso_15 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 359 - O_Lyso_15 CD2_Lyso_46 1 0.000000e+00 2.437633e-06 ; 0.340602 -2.437633e-06 2.219500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 365 - O_Lyso_15 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 367 - O_Lyso_15 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 372 - O_Lyso_15 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 373 - O_Lyso_15 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 375 - O_Lyso_15 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 384 - O_Lyso_15 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 389 - O_Lyso_15 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 397 - O_Lyso_15 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 401 - O_Lyso_15 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 412 - O_Lyso_15 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 417 - O_Lyso_15 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 420 - O_Lyso_15 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 427 - O_Lyso_15 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 432 - O_Lyso_15 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 435 - O_Lyso_15 C_Lyso_56 1 3.759455e-03 1.143628e-05 ; 0.380651 3.089619e-01 5.468677e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 127 438 - O_Lyso_15 O_Lyso_56 1 1.368426e-03 1.376922e-06 ; 0.316554 3.399957e-01 9.999163e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 127 439 - O_Lyso_15 N_Lyso_57 1 3.006264e-03 7.586101e-06 ; 0.368976 2.978349e-01 4.404688e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 127 440 - O_Lyso_15 CA_Lyso_57 1 7.475736e-04 4.109570e-07 ; 0.286214 3.399786e-01 9.995840e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 441 - O_Lyso_15 CB_Lyso_57 1 2.001901e-03 2.947367e-06 ; 0.337286 3.399310e-01 9.986596e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 442 - O_Lyso_15 CG1_Lyso_57 1 1.303268e-03 1.312843e-06 ; 0.316614 3.234405e-01 7.246939e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 443 - O_Lyso_15 CG2_Lyso_57 1 1.334987e-03 1.422741e-06 ; 0.319601 3.131614e-01 5.934003e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 444 - O_Lyso_15 C_Lyso_57 1 1.427188e-03 1.498050e-06 ; 0.318792 3.399195e-01 9.984359e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 127 445 - O_Lyso_15 O_Lyso_57 1 8.020511e-03 4.907845e-05 ; 0.427676 3.276824e-01 7.870059e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 127 446 - O_Lyso_15 N_Lyso_58 1 3.950897e-04 1.147885e-07 ; 0.257356 3.399641e-01 9.993015e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 127 447 - O_Lyso_15 CA_Lyso_58 1 2.701657e-03 5.367445e-06 ; 0.354560 3.399638e-01 9.992961e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 448 - O_Lyso_15 CB_Lyso_58 1 4.412991e-03 1.433648e-05 ; 0.384844 3.395967e-01 9.921877e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 127 449 - O_Lyso_15 CG1_Lyso_58 1 1.283606e-03 1.212040e-06 ; 0.313219 3.398493e-01 9.970730e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 127 450 - O_Lyso_15 CG2_Lyso_58 1 4.223734e-03 1.858803e-05 ; 0.404815 2.399384e-01 1.428820e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 451 - O_Lyso_15 CD_Lyso_58 1 1.708350e-03 2.684318e-06 ; 0.340965 2.718066e-01 2.655250e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 127 452 - O_Lyso_15 C_Lyso_58 1 3.784729e-03 1.130124e-05 ; 0.379474 3.168718e-01 6.377964e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 127 453 - O_Lyso_15 O_Lyso_58 1 1.863625e-03 2.553830e-06 ; 0.333277 3.399891e-01 9.997873e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 127 454 - O_Lyso_15 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 461 - O_Lyso_15 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 470 - O_Lyso_15 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 475 - O_Lyso_15 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 476 - O_Lyso_15 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 478 - O_Lyso_15 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 484 - O_Lyso_15 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 485 - O_Lyso_15 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 487 - O_Lyso_15 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 492 - O_Lyso_15 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 498 - O_Lyso_15 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 499 - O_Lyso_15 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 501 - O_Lyso_15 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 510 - O_Lyso_15 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 518 - O_Lyso_15 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 529 - O_Lyso_15 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 534 - O_Lyso_15 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 537 - O_Lyso_15 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 543 - O_Lyso_15 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 546 - O_Lyso_15 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 551 - O_Lyso_15 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 552 - O_Lyso_15 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 554 - O_Lyso_15 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 561 - O_Lyso_15 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 566 - O_Lyso_15 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 567 - O_Lyso_15 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 569 - O_Lyso_15 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 574 - O_Lyso_15 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 579 - O_Lyso_15 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 586 - O_Lyso_15 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 597 - O_Lyso_15 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 601 - O_Lyso_15 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 609 - O_Lyso_15 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 617 - O_Lyso_15 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 628 - O_Lyso_15 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 633 - O_Lyso_15 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 636 - O_Lyso_15 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 641 - O_Lyso_15 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 650 - O_Lyso_15 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 658 - O_Lyso_15 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 667 - O_Lyso_15 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 674 - O_Lyso_15 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 681 - O_Lyso_15 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 693 - O_Lyso_15 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 698 - O_Lyso_15 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 699 - O_Lyso_15 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 701 - O_Lyso_15 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 707 - O_Lyso_15 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 715 - O_Lyso_15 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 720 - O_Lyso_15 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 721 - O_Lyso_15 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 723 - O_Lyso_15 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 728 - O_Lyso_15 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 735 - O_Lyso_15 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 746 - O_Lyso_15 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 757 - O_Lyso_15 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 762 - O_Lyso_15 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 767 - O_Lyso_15 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 772 - O_Lyso_15 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 780 - O_Lyso_15 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 785 - O_Lyso_15 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 788 - O_Lyso_15 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 796 - O_Lyso_15 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 803 - O_Lyso_15 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 814 - O_Lyso_15 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 820 - O_Lyso_15 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 823 - O_Lyso_15 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 831 - O_Lyso_15 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 835 - O_Lyso_15 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 841 - O_Lyso_15 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 842 - O_Lyso_15 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 844 - O_Lyso_15 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 851 - O_Lyso_15 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 855 - O_Lyso_15 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 862 - O_Lyso_15 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 867 - O_Lyso_15 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 871 - O_Lyso_15 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 882 - O_Lyso_15 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 889 - O_Lyso_15 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 894 - O_Lyso_15 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 897 - O_Lyso_15 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 903 - O_Lyso_15 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 911 - O_Lyso_15 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 922 - O_Lyso_15 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 930 - O_Lyso_15 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 938 - O_Lyso_15 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 944 - O_Lyso_15 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 947 - O_Lyso_15 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 953 - O_Lyso_15 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 956 - O_Lyso_15 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 965 - O_Lyso_15 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 976 - O_Lyso_15 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 990 - O_Lyso_15 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 995 - O_Lyso_15 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 996 - O_Lyso_15 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 998 - O_Lyso_15 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1004 - O_Lyso_15 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1005 - O_Lyso_15 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1007 - O_Lyso_15 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1012 - O_Lyso_15 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1017 - O_Lyso_15 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1024 - O_Lyso_15 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1029 - O_Lyso_15 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1032 - O_Lyso_15 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1040 - O_Lyso_15 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1045 - O_Lyso_15 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1054 - O_Lyso_15 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1060 - O_Lyso_15 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1071 - O_Lyso_15 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1085 - O_Lyso_15 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1097 - O_Lyso_15 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1102 - O_Lyso_15 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1105 - O_Lyso_15 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1111 - O_Lyso_15 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1114 - O_Lyso_15 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1121 - O_Lyso_15 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1128 - O_Lyso_15 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1133 - O_Lyso_15 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1136 - O_Lyso_15 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1147 - O_Lyso_15 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1152 - O_Lyso_15 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1161 - O_Lyso_15 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1172 - O_Lyso_15 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1179 - O_Lyso_15 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1187 - O_Lyso_15 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1194 - O_Lyso_15 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1201 - O_Lyso_15 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1206 - O_Lyso_15 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1217 - O_Lyso_15 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1224 - O_Lyso_15 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1228 - O_Lyso_15 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1235 - O_Lyso_15 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1249 - O_Lyso_15 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1254 - O_Lyso_15 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1255 - O_Lyso_15 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1257 - O_Lyso_15 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1262 - O_Lyso_15 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 127 1274 - O_Lyso_15 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1283 - O_Lyso_15 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 127 1284 - N_Lyso_16 CD_Lyso_16 1 0.000000e+00 8.228019e-06 ; 0.376942 -8.228019e-06 9.378677e-01 9.425317e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 128 132 - N_Lyso_16 CE_Lyso_16 1 0.000000e+00 1.480503e-05 ; 0.395853 -1.480503e-05 7.107742e-02 2.738850e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 128 133 - N_Lyso_16 NZ_Lyso_16 1 0.000000e+00 8.940380e-07 ; 0.313290 -8.940380e-07 2.006832e-03 3.516626e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 128 134 - N_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.051406e-05 ; 0.406759 -2.051406e-05 9.999955e-01 9.999110e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 138 - N_Lyso_16 CB_Lyso_27 1 8.454212e-03 8.765500e-05 ; 0.466965 2.038495e-01 7.082814e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 227 - N_Lyso_16 CG1_Lyso_27 1 3.026953e-03 7.354220e-06 ; 0.366653 3.114689e-01 5.741883e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 128 228 - N_Lyso_16 CD_Lyso_27 1 2.275486e-03 3.816247e-06 ; 0.344689 3.391968e-01 9.845022e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 128 230 - N_Lyso_16 N_Lyso_28 1 0.000000e+00 1.790056e-06 ; 0.331950 -1.790056e-06 1.342500e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 128 233 - N_Lyso_16 C_Lyso_56 1 0.000000e+00 1.883272e-06 ; 0.333357 -1.883272e-06 2.597225e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 128 438 - N_Lyso_16 O_Lyso_56 1 2.986769e-03 7.112647e-06 ; 0.365431 3.135538e-01 5.979451e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 128 439 - N_Lyso_16 CA_Lyso_57 1 8.393671e-03 5.194558e-05 ; 0.428482 3.390746e-01 9.821669e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 441 - N_Lyso_16 CB_Lyso_57 1 9.520569e-03 7.162219e-05 ; 0.442654 3.163867e-01 6.318081e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 442 - N_Lyso_16 CG1_Lyso_57 1 3.773161e-03 1.265244e-05 ; 0.386882 2.813043e-01 3.193844e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 128 443 - N_Lyso_16 CG2_Lyso_57 1 3.869475e-03 1.333114e-05 ; 0.388630 2.807868e-01 3.161863e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 128 444 - N_Lyso_16 N_Lyso_58 1 0.000000e+00 1.121338e-06 ; 0.319260 -1.121338e-06 2.096875e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 128 447 - N_Lyso_16 CA_Lyso_58 1 0.000000e+00 1.081628e-05 ; 0.385632 -1.081628e-05 7.944750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 448 - N_Lyso_16 CB_Lyso_58 1 0.000000e+00 8.620965e-06 ; 0.378410 -8.620965e-06 5.397800e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 128 449 - N_Lyso_16 CG1_Lyso_58 1 5.167329e-03 3.182675e-05 ; 0.428142 2.097394e-01 7.942296e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 128 450 - CA_Lyso_16 CE_Lyso_16 1 0.000000e+00 7.936693e-05 ; 0.455306 -7.936693e-05 9.999943e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 133 - CA_Lyso_16 NZ_Lyso_16 1 0.000000e+00 6.239561e-05 ; 0.446268 -6.239561e-05 1.339604e-01 6.061793e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 129 134 - CA_Lyso_16 CB_Lyso_17 1 0.000000e+00 8.861632e-05 ; 0.459508 -8.861632e-05 9.999875e-01 9.999956e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 139 - CA_Lyso_16 CG1_Lyso_17 1 0.000000e+00 6.465741e-05 ; 0.447595 -6.465741e-05 9.725666e-01 8.919735e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 140 - CA_Lyso_16 CG2_Lyso_17 1 0.000000e+00 8.096627e-05 ; 0.456064 -8.096627e-05 4.152966e-02 4.875842e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 141 - CA_Lyso_16 CD_Lyso_17 1 0.000000e+00 4.258253e-04 ; 0.523724 -4.258253e-04 6.001110e-03 3.158288e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 142 - CA_Lyso_16 C_Lyso_17 1 0.000000e+00 1.006166e-05 ; 0.383315 -1.006166e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 129 143 - CA_Lyso_16 O_Lyso_17 1 0.000000e+00 4.826414e-06 ; 0.360553 -4.826414e-06 9.947757e-01 7.870621e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 129 144 - CA_Lyso_16 N_Lyso_18 1 0.000000e+00 2.410510e-05 ; 0.412264 -2.410510e-05 6.981455e-01 4.788061e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 129 145 - CA_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.140251e-04 ; 0.469263 -1.140251e-04 7.260121e-01 4.712641e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 146 - CA_Lyso_16 CB_Lyso_18 1 0.000000e+00 5.859174e-05 ; 0.443935 -5.859174e-05 1.294863e-01 1.304365e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 147 - CA_Lyso_16 CD1_Lyso_18 1 0.000000e+00 1.149082e-04 ; 0.469565 -1.149082e-04 1.336020e-02 5.415944e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 129 149 - CA_Lyso_16 CD2_Lyso_18 1 0.000000e+00 1.149082e-04 ; 0.469565 -1.149082e-04 1.336020e-02 5.415944e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 129 150 - CA_Lyso_16 CA_Lyso_27 1 3.490088e-02 9.666128e-04 ; 0.550051 3.150360e-01 6.154299e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 226 - CA_Lyso_16 CB_Lyso_27 1 2.487516e-02 4.745266e-04 ; 0.516911 3.259951e-01 7.616024e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 227 - CA_Lyso_16 CG1_Lyso_27 1 5.665861e-03 2.361667e-05 ; 0.401167 3.398233e-01 9.965703e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 228 - CA_Lyso_16 CG2_Lyso_27 1 0.000000e+00 5.093598e-05 ; 0.438785 -5.093598e-05 6.900000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 229 - CA_Lyso_16 CD_Lyso_27 1 2.404734e-03 4.252020e-06 ; 0.347740 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 230 - CA_Lyso_16 N_Lyso_28 1 0.000000e+00 1.506974e-05 ; 0.396438 -1.506974e-05 1.940000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 129 233 - CA_Lyso_16 CD2_Lyso_46 1 9.729395e-03 1.971866e-04 ; 0.522154 1.200147e-01 1.387456e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 365 - CA_Lyso_16 CA_Lyso_56 1 1.742320e-02 2.238228e-04 ; 0.483945 3.390715e-01 9.821069e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 437 - CA_Lyso_16 C_Lyso_56 1 4.242152e-03 1.323541e-05 ; 0.382260 3.399188e-01 9.984227e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 129 438 - CA_Lyso_16 O_Lyso_56 1 6.024269e-04 2.668576e-07 ; 0.276098 3.399924e-01 9.998527e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 129 439 - CA_Lyso_16 N_Lyso_57 1 8.778248e-03 5.685936e-05 ; 0.431750 3.388080e-01 9.770884e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 129 440 - CA_Lyso_16 CA_Lyso_57 1 5.282923e-03 2.052317e-05 ; 0.396486 3.399728e-01 9.994708e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 441 - CA_Lyso_16 CB_Lyso_57 1 8.260982e-03 5.018584e-05 ; 0.427161 3.399556e-01 9.991369e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 442 - CA_Lyso_16 CG1_Lyso_57 1 4.068283e-03 1.267201e-05 ; 0.382155 3.265253e-01 7.694948e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 443 - CA_Lyso_16 CG2_Lyso_57 1 5.122658e-03 1.982530e-05 ; 0.396236 3.309109e-01 8.379963e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 444 - CA_Lyso_16 C_Lyso_57 1 1.673274e-02 2.168809e-04 ; 0.484666 3.227398e-01 7.148873e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 129 445 - CA_Lyso_16 N_Lyso_58 1 1.262735e-02 1.291941e-04 ; 0.465931 3.085475e-01 5.424785e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 129 447 - CA_Lyso_16 CA_Lyso_58 1 3.500190e-02 1.161954e-03 ; 0.566913 2.635934e-01 2.263311e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 448 - CA_Lyso_16 CB_Lyso_58 1 2.580714e-02 8.490387e-04 ; 0.566063 1.961066e-01 6.092802e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 129 449 - CA_Lyso_16 CG1_Lyso_58 1 2.316699e-02 4.538405e-04 ; 0.519205 2.956487e-01 4.221363e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 129 450 - CA_Lyso_16 CG2_Lyso_58 1 0.000000e+00 2.487816e-05 ; 0.413350 -2.487816e-05 9.789700e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 451 - CA_Lyso_16 CD_Lyso_58 1 6.342233e-03 1.128198e-04 ; 0.510925 8.913308e-02 7.610677e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 129 452 - CB_Lyso_16 NZ_Lyso_16 1 0.000000e+00 1.788708e-05 ; 0.402141 -1.788708e-05 9.998396e-01 9.987528e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 130 134 - CB_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.747795e-05 ; 0.416788 -2.747795e-05 9.999962e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 130 138 - CB_Lyso_16 CB_Lyso_17 1 0.000000e+00 2.875464e-05 ; 0.418369 -2.875464e-05 9.997032e-01 8.976591e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 130 139 - CB_Lyso_16 CG1_Lyso_17 1 0.000000e+00 1.022209e-04 ; 0.465009 -1.022209e-04 1.321597e-01 2.390939e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 130 140 - CB_Lyso_16 CG2_Lyso_17 1 0.000000e+00 6.506771e-05 ; 0.447831 -6.506771e-05 2.280563e-02 7.179918e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 130 141 - CB_Lyso_16 CD_Lyso_17 1 0.000000e+00 1.145703e-05 ; 0.387486 -1.145703e-05 1.295275e-04 3.627333e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 130 142 - CB_Lyso_16 C_Lyso_17 1 0.000000e+00 5.879160e-06 ; 0.366530 -5.879160e-06 9.842100e-01 6.793781e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 130 143 - CB_Lyso_16 O_Lyso_17 1 0.000000e+00 2.990466e-06 ; 0.346453 -2.990466e-06 6.903164e-01 3.048782e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 130 144 - CB_Lyso_16 N_Lyso_18 1 0.000000e+00 3.602469e-06 ; 0.351871 -3.602469e-06 5.189750e-04 9.107625e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 130 145 - CB_Lyso_16 CA_Lyso_18 1 0.000000e+00 4.276341e-04 ; 0.523909 -4.276341e-04 8.306172e-03 1.433616e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 130 146 - CB_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.408371e-05 ; 0.394209 -1.408371e-05 7.861000e-04 8.139794e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 130 147 - CB_Lyso_16 CG1_Lyso_27 1 1.351130e-02 2.103928e-04 ; 0.499715 2.169219e-01 9.132771e-02 2.054750e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 130 228 - CB_Lyso_16 CD_Lyso_27 1 1.446833e-02 1.679227e-04 ; 0.475826 3.116504e-01 5.762179e-01 2.497125e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 130 230 - CB_Lyso_16 CA_Lyso_56 1 1.513786e-02 2.003479e-04 ; 0.486355 2.859462e-01 3.495543e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 130 437 - CB_Lyso_16 C_Lyso_56 1 6.393311e-03 3.027698e-05 ; 0.409793 3.375042e-01 9.526266e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 130 438 - CB_Lyso_16 O_Lyso_56 1 1.287482e-03 1.220085e-06 ; 0.313407 3.396507e-01 9.932307e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 130 439 - CB_Lyso_16 N_Lyso_57 1 5.991882e-03 3.506842e-05 ; 0.424514 2.559472e-01 1.950618e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 130 440 - CB_Lyso_16 CA_Lyso_57 1 7.736916e-03 4.403203e-05 ; 0.422539 3.398655e-01 9.973872e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 130 441 - CB_Lyso_16 CB_Lyso_57 1 6.506747e-03 3.115214e-05 ; 0.410539 3.397660e-01 9.954599e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 130 442 - CB_Lyso_16 CG1_Lyso_57 1 2.663122e-03 5.522745e-06 ; 0.357103 3.210460e-01 6.917249e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 130 443 - CB_Lyso_16 CG2_Lyso_57 1 3.099191e-03 7.279893e-06 ; 0.364597 3.298463e-01 8.208279e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 130 444 - CB_Lyso_16 C_Lyso_57 1 3.451473e-03 3.474522e-05 ; 0.464674 8.571443e-02 7.121192e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 130 445 - CB_Lyso_16 N_Lyso_58 1 0.000000e+00 4.303389e-06 ; 0.357123 -4.303389e-06 4.352275e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 130 447 - CG_Lyso_16 O_Lyso_16 1 0.000000e+00 6.685600e-06 ; 0.370477 -6.685600e-06 9.708461e-01 9.680147e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 131 136 - CG_Lyso_16 N_Lyso_17 1 0.000000e+00 1.760474e-06 ; 0.331489 -1.760474e-06 9.999661e-01 9.917181e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 131 137 - CG_Lyso_16 CA_Lyso_17 1 0.000000e+00 1.280038e-05 ; 0.391083 -1.280038e-05 9.623712e-01 8.086883e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 138 - CG_Lyso_16 CB_Lyso_17 1 0.000000e+00 1.413327e-05 ; 0.394324 -1.413327e-05 6.798152e-01 2.755433e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 139 - CG_Lyso_16 CG1_Lyso_17 1 0.000000e+00 1.058230e-04 ; 0.466353 -1.058230e-04 3.634427e-01 1.019355e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 131 140 - CG_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.131282e-06 ; 0.362398 -5.131282e-06 2.609128e-02 3.499501e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 131 141 - CG_Lyso_16 CD_Lyso_17 1 0.000000e+00 7.721008e-06 ; 0.374950 -7.721008e-06 1.911255e-03 2.343020e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 131 142 - CG_Lyso_16 C_Lyso_17 1 0.000000e+00 7.415023e-06 ; 0.373688 -7.415023e-06 7.027565e-01 2.885004e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 143 - CG_Lyso_16 O_Lyso_17 1 0.000000e+00 4.406895e-06 ; 0.357831 -4.406895e-06 6.709428e-01 2.198438e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 131 144 - CG_Lyso_16 N_Lyso_18 1 0.000000e+00 3.666569e-05 ; 0.426928 -3.666569e-05 5.352077e-03 5.241620e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 131 145 - CG_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.621962e-04 ; 0.483248 -1.621962e-04 4.259788e-02 1.315427e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 146 - CG_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.259998e-04 ; 0.473185 -1.259998e-04 1.858424e-02 7.506792e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 131 147 - CG_Lyso_16 CG_Lyso_18 1 0.000000e+00 6.161648e-06 ; 0.367966 -6.161648e-06 3.769000e-05 1.391037e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 148 - CG_Lyso_16 CD1_Lyso_18 1 0.000000e+00 6.980420e-06 ; 0.371812 -6.980420e-06 9.459500e-05 3.178132e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 149 - CG_Lyso_16 CD2_Lyso_18 1 0.000000e+00 6.980420e-06 ; 0.371812 -6.980420e-06 9.459500e-05 3.178132e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 150 - CG_Lyso_16 C_Lyso_55 1 0.000000e+00 7.751869e-06 ; 0.375074 -7.751869e-06 3.061450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 434 - CG_Lyso_16 N_Lyso_56 1 0.000000e+00 6.747375e-06 ; 0.370761 -6.747375e-06 5.367500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 131 436 - CG_Lyso_16 CA_Lyso_56 1 1.001766e-02 8.019946e-05 ; 0.447268 3.128248e-01 5.895288e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 131 437 - CG_Lyso_16 C_Lyso_56 1 4.533612e-03 1.566483e-05 ; 0.388818 3.280219e-01 7.922183e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 438 - CG_Lyso_16 O_Lyso_56 1 1.298002e-03 1.263533e-06 ; 0.314812 3.333529e-01 8.787489e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 131 439 - CG_Lyso_16 N_Lyso_57 1 6.385737e-03 3.631881e-05 ; 0.422494 2.806922e-01 3.156055e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 131 440 - CG_Lyso_16 CA_Lyso_57 1 7.007322e-03 3.653555e-05 ; 0.416416 3.359917e-01 9.250164e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 441 - CG_Lyso_16 CB_Lyso_57 1 4.131331e-03 1.267877e-05 ; 0.381210 3.365447e-01 9.350181e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 442 - CG_Lyso_16 CG1_Lyso_57 1 2.548033e-03 5.152500e-06 ; 0.355606 3.150157e-01 6.151868e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 131 443 - CG_Lyso_16 CG2_Lyso_57 1 2.317163e-03 4.090884e-06 ; 0.347651 3.281225e-01 7.937696e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 131 444 - CG_Lyso_16 C_Lyso_57 1 4.929083e-03 4.963712e-05 ; 0.464701 1.223674e-01 1.452405e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 131 445 - CG_Lyso_16 N_Lyso_58 1 0.000000e+00 3.979332e-06 ; 0.354800 -3.979332e-06 7.795250e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 131 447 - CG_Lyso_16 CA_Lyso_58 1 0.000000e+00 5.148430e-05 ; 0.439177 -5.148430e-05 2.256000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 131 448 - CD_Lyso_16 C_Lyso_16 1 0.000000e+00 6.483789e-06 ; 0.369532 -6.483789e-06 9.982321e-01 9.946316e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 132 135 - CD_Lyso_16 O_Lyso_16 1 0.000000e+00 6.113275e-06 ; 0.367725 -6.113275e-06 6.484299e-02 2.636345e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 132 136 - CD_Lyso_16 N_Lyso_17 1 0.000000e+00 7.057109e-06 ; 0.372151 -7.057109e-06 6.408421e-01 3.291742e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 132 137 - CD_Lyso_16 CA_Lyso_17 1 0.000000e+00 4.234420e-05 ; 0.432082 -4.234420e-05 5.940918e-01 2.695899e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 132 138 - CD_Lyso_16 CB_Lyso_17 1 0.000000e+00 5.550847e-05 ; 0.441940 -5.550847e-05 1.174982e-01 5.765924e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 132 139 - CD_Lyso_16 CG1_Lyso_17 1 0.000000e+00 8.760196e-06 ; 0.378916 -8.760196e-06 4.053115e-03 3.823879e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 132 140 - CD_Lyso_16 CG2_Lyso_17 1 0.000000e+00 1.937518e-05 ; 0.404828 -1.937518e-05 1.214558e-02 1.028099e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 132 141 - CD_Lyso_16 CD_Lyso_17 1 0.000000e+00 7.570189e-06 ; 0.374334 -7.570189e-06 2.907775e-04 9.632615e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 132 142 - CD_Lyso_16 C_Lyso_17 1 0.000000e+00 4.629497e-06 ; 0.359303 -4.629497e-06 3.644108e-02 4.546986e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 132 143 - CD_Lyso_16 O_Lyso_17 1 0.000000e+00 1.624567e-06 ; 0.329277 -1.624567e-06 1.511013e-01 6.861368e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 132 144 - CD_Lyso_16 N_Lyso_18 1 0.000000e+00 1.956654e-06 ; 0.334420 -1.956654e-06 4.704400e-04 6.511040e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 132 145 - CD_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.476024e-05 ; 0.395753 -1.476024e-05 4.059195e-03 4.554106e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 132 146 - CD_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.352076e-05 ; 0.392871 -1.352076e-05 1.761602e-03 4.663350e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 132 147 - CD_Lyso_16 CE_Lyso_43 1 0.000000e+00 3.008038e-05 ; 0.419943 -3.008038e-05 2.545000e-06 2.501725e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 132 341 - CD_Lyso_16 C_Lyso_55 1 0.000000e+00 8.865432e-06 ; 0.379293 -8.865432e-06 9.574750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 132 434 - CD_Lyso_16 N_Lyso_56 1 0.000000e+00 1.024225e-05 ; 0.383884 -1.024225e-05 1.000000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 132 436 - CD_Lyso_16 CA_Lyso_56 1 1.124677e-02 1.456060e-04 ; 0.484572 2.171784e-01 9.178432e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 132 437 - CD_Lyso_16 C_Lyso_56 1 8.161908e-03 6.582833e-05 ; 0.447820 2.529942e-01 1.841764e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 132 438 - CD_Lyso_16 O_Lyso_56 1 3.679651e-03 1.234092e-05 ; 0.386892 2.742873e-01 2.786471e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 132 439 - CD_Lyso_16 N_Lyso_57 1 2.326514e-03 1.513963e-05 ; 0.432084 8.937909e-02 7.647172e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 132 440 - CD_Lyso_16 CA_Lyso_57 1 1.700699e-02 2.323404e-04 ; 0.488933 3.112218e-01 5.714359e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 132 441 - CD_Lyso_16 CB_Lyso_57 1 8.749288e-03 5.796581e-05 ; 0.433378 3.301516e-01 8.257153e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 132 442 - CD_Lyso_16 CG1_Lyso_57 1 3.055148e-03 7.908126e-06 ; 0.370544 2.950740e-01 4.174443e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 132 443 - CD_Lyso_16 CG2_Lyso_57 1 3.092936e-03 7.357610e-06 ; 0.365366 3.250462e-01 7.476791e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 132 444 - CE_Lyso_16 C_Lyso_16 1 0.000000e+00 1.181436e-05 ; 0.388479 -1.181436e-05 2.366203e-01 3.338974e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 135 - CE_Lyso_16 O_Lyso_16 1 0.000000e+00 1.093614e-06 ; 0.318595 -1.093614e-06 5.151012e-03 4.624298e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 133 136 - CE_Lyso_16 N_Lyso_17 1 0.000000e+00 9.483773e-06 ; 0.381430 -9.483773e-06 3.581751e-02 5.691397e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 133 137 - CE_Lyso_16 CA_Lyso_17 1 0.000000e+00 4.444662e-05 ; 0.433830 -4.444662e-05 1.541063e-01 7.407608e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 138 - CE_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.365279e-05 ; 0.447011 -6.365279e-05 7.068358e-02 2.290120e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 139 - CE_Lyso_16 CG1_Lyso_17 1 0.000000e+00 1.575038e-05 ; 0.397900 -1.575038e-05 3.828582e-03 2.507857e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 133 140 - CE_Lyso_16 CG2_Lyso_17 1 0.000000e+00 4.204677e-05 ; 0.431828 -4.204677e-05 1.079335e-02 5.848352e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 141 - CE_Lyso_16 CD_Lyso_17 1 0.000000e+00 9.214475e-06 ; 0.380516 -9.214475e-06 6.885100e-04 8.610045e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 142 - CE_Lyso_16 C_Lyso_17 1 0.000000e+00 7.792072e-06 ; 0.375236 -7.792072e-06 1.838903e-02 2.380735e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 143 - CE_Lyso_16 O_Lyso_17 1 0.000000e+00 1.719563e-06 ; 0.330840 -1.719563e-06 9.209184e-02 5.136395e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 133 144 - CE_Lyso_16 N_Lyso_18 1 0.000000e+00 5.185006e-06 ; 0.362712 -5.185006e-06 3.402075e-04 5.132537e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 133 145 - CE_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.367199e-04 ; 0.476416 -1.367199e-04 6.657675e-03 4.385277e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 146 - CE_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.099098e-05 ; 0.386147 -1.099098e-05 3.639775e-03 4.510411e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 133 147 - CE_Lyso_16 CG_Lyso_18 1 0.000000e+00 5.815654e-06 ; 0.366198 -5.815654e-06 5.965000e-05 1.391193e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 148 - CE_Lyso_16 CG_Lyso_39 1 0.000000e+00 4.341698e-05 ; 0.432984 -4.341698e-05 1.206275e-04 2.500750e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 313 - CE_Lyso_16 CD1_Lyso_39 1 0.000000e+00 1.516430e-05 ; 0.396645 -1.516430e-05 1.660750e-04 2.501850e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 314 - CE_Lyso_16 CD2_Lyso_39 1 0.000000e+00 1.260552e-05 ; 0.390583 -1.260552e-05 7.212400e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 315 - CE_Lyso_16 NZ_Lyso_43 1 0.000000e+00 6.649875e-06 ; 0.370312 -6.649875e-06 9.640075e-04 7.722750e-05 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 133 342 - CE_Lyso_16 CB_Lyso_55 1 0.000000e+00 1.909055e-05 ; 0.404329 -1.909055e-05 2.815550e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 133 430 - CE_Lyso_16 CG_Lyso_55 1 0.000000e+00 8.664928e-06 ; 0.378571 -8.664928e-06 1.180375e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 431 - CE_Lyso_16 OD1_Lyso_55 1 0.000000e+00 3.169794e-06 ; 0.348139 -3.169794e-06 3.052250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 133 432 - CE_Lyso_16 ND2_Lyso_55 1 0.000000e+00 7.718001e-06 ; 0.374937 -7.718001e-06 3.159750e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 133 433 - CE_Lyso_16 C_Lyso_55 1 2.472763e-03 1.831309e-05 ; 0.441499 8.347252e-02 6.817415e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 434 - CE_Lyso_16 O_Lyso_55 1 1.352424e-03 2.600416e-06 ; 0.352632 1.758420e-01 4.108491e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 133 435 - CE_Lyso_16 N_Lyso_56 1 0.000000e+00 4.139545e-06 ; 0.355969 -4.139545e-06 5.843750e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 133 436 - CE_Lyso_16 CA_Lyso_56 1 8.501874e-03 8.096056e-05 ; 0.460391 2.232009e-01 1.031879e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 133 437 - CE_Lyso_16 C_Lyso_56 1 3.902352e-03 1.883989e-05 ; 0.411111 2.020760e-01 6.842718e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 133 438 - CE_Lyso_16 O_Lyso_56 1 1.103317e-03 1.865041e-06 ; 0.345142 1.631744e-01 3.211469e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 133 439 - CE_Lyso_16 N_Lyso_57 1 1.592269e-03 7.129808e-06 ; 0.405985 8.889865e-02 7.576062e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 133 440 - CE_Lyso_16 CA_Lyso_57 1 1.349913e-02 1.663718e-04 ; 0.480613 2.738244e-01 2.761503e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 441 - CE_Lyso_16 CB_Lyso_57 1 4.393758e-03 1.598019e-05 ; 0.392155 3.020162e-01 4.777777e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 133 442 - CE_Lyso_16 CG1_Lyso_57 1 2.094441e-03 3.804052e-06 ; 0.349298 2.882902e-01 3.658556e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 443 - CE_Lyso_16 CG2_Lyso_57 1 2.022958e-03 3.273094e-06 ; 0.342633 3.125759e-01 5.866822e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 133 444 - NZ_Lyso_16 C_Lyso_16 1 0.000000e+00 1.260570e-06 ; 0.322389 -1.260570e-06 2.911535e-03 3.093609e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 134 135 - NZ_Lyso_16 O_Lyso_16 1 0.000000e+00 1.444829e-06 ; 0.326075 -1.444829e-06 1.455625e-04 1.231655e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 134 136 - NZ_Lyso_16 N_Lyso_17 1 0.000000e+00 1.193762e-06 ; 0.320930 -1.193762e-06 6.783100e-04 1.144639e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 134 137 - NZ_Lyso_16 CA_Lyso_17 1 0.000000e+00 5.284780e-06 ; 0.363289 -5.284780e-06 3.884685e-03 2.358612e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 138 - NZ_Lyso_16 CB_Lyso_17 1 0.000000e+00 5.144971e-06 ; 0.362478 -5.144971e-06 3.052267e-03 9.807505e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 139 - NZ_Lyso_16 CG1_Lyso_17 1 0.000000e+00 7.227368e-06 ; 0.372891 -7.227368e-06 2.440425e-04 1.028791e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 140 - NZ_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.954034e-06 ; 0.366917 -5.954034e-06 7.236775e-04 4.047977e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 134 141 - NZ_Lyso_16 C_Lyso_17 1 0.000000e+00 1.380400e-06 ; 0.324838 -1.380400e-06 1.708780e-03 1.717368e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 134 143 - NZ_Lyso_16 O_Lyso_17 1 0.000000e+00 1.924933e-07 ; 0.275656 -1.924933e-07 2.202928e-02 3.033129e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 134 144 - NZ_Lyso_16 N_Lyso_18 1 0.000000e+00 2.109615e-06 ; 0.336525 -2.109615e-06 1.725200e-04 2.420010e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 134 145 - NZ_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.040559e-05 ; 0.384390 -1.040559e-05 1.214525e-03 2.700361e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 146 - NZ_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.410091e-05 ; 0.394249 -1.410091e-05 4.310250e-04 2.550609e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 147 - NZ_Lyso_16 CG_Lyso_39 1 0.000000e+00 1.897621e-05 ; 0.404127 -1.897621e-05 6.659500e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 313 - NZ_Lyso_16 CD1_Lyso_39 1 0.000000e+00 7.785169e-06 ; 0.375208 -7.785169e-06 1.853500e-05 2.500900e-04 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 134 314 - NZ_Lyso_16 CD2_Lyso_39 1 0.000000e+00 4.881151e-06 ; 0.360892 -4.881151e-06 1.079252e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 134 315 - NZ_Lyso_16 CD_Lyso_43 1 0.000000e+00 1.257542e-05 ; 0.390505 -1.257542e-05 1.980000e-06 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 340 - NZ_Lyso_16 CE_Lyso_43 1 0.000000e+00 7.331700e-06 ; 0.373336 -7.331700e-06 4.729900e-04 2.501875e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 341 - NZ_Lyso_16 NZ_Lyso_43 1 0.000000e+00 3.178030e-06 ; 0.348214 -3.178030e-06 3.055950e-04 4.999525e-04 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 134 342 - NZ_Lyso_16 CA_Lyso_55 1 0.000000e+00 1.722934e-05 ; 0.400887 -1.722934e-05 1.614050e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 429 - NZ_Lyso_16 CB_Lyso_55 1 0.000000e+00 8.559662e-06 ; 0.378185 -8.559662e-06 1.312000e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 430 - NZ_Lyso_16 CG_Lyso_55 1 0.000000e+00 3.635389e-06 ; 0.352138 -3.635389e-06 9.576000e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 134 431 - NZ_Lyso_16 OD1_Lyso_55 1 0.000000e+00 1.289294e-06 ; 0.322995 -1.289294e-06 3.320750e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 134 432 - NZ_Lyso_16 ND2_Lyso_55 1 0.000000e+00 3.348965e-06 ; 0.349738 -3.348965e-06 1.977400e-04 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 134 433 - NZ_Lyso_16 C_Lyso_55 1 0.000000e+00 2.717732e-06 ; 0.343703 -2.717732e-06 9.899800e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 134 434 - NZ_Lyso_16 O_Lyso_55 1 1.376401e-04 5.202702e-08 ; 0.268894 9.103344e-02 7.897177e-03 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 134 435 - NZ_Lyso_16 N_Lyso_56 1 0.000000e+00 2.268603e-06 ; 0.338568 -2.268603e-06 4.774000e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 134 436 - NZ_Lyso_16 CA_Lyso_56 1 2.085585e-03 1.278237e-05 ; 0.427790 8.507157e-02 7.032727e-03 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 134 437 - NZ_Lyso_16 O_Lyso_56 1 0.000000e+00 9.414170e-07 ; 0.314641 -9.414170e-07 5.366550e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 134 439 - NZ_Lyso_16 N_Lyso_57 1 0.000000e+00 1.923207e-06 ; 0.333940 -1.923207e-06 2.171575e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 134 440 - NZ_Lyso_16 CA_Lyso_57 1 3.550176e-03 4.097553e-05 ; 0.475385 7.689803e-02 5.999265e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 441 - NZ_Lyso_16 CB_Lyso_57 1 6.330802e-03 4.295390e-05 ; 0.435102 2.332678e-01 1.255002e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 134 442 - NZ_Lyso_16 CG1_Lyso_57 1 2.191469e-03 5.530101e-06 ; 0.368977 2.171088e-01 9.166032e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 134 443 - NZ_Lyso_16 CG2_Lyso_57 1 2.939069e-03 8.185743e-06 ; 0.375095 2.638163e-01 2.273143e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 134 444 - C_Lyso_16 CG1_Lyso_17 1 0.000000e+00 2.465760e-05 ; 0.413044 -2.465760e-05 9.999976e-01 9.995091e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 135 140 - C_Lyso_16 CG2_Lyso_17 1 0.000000e+00 6.566449e-05 ; 0.448171 -6.566449e-05 9.672656e-01 9.762712e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 141 - C_Lyso_16 CD_Lyso_17 1 0.000000e+00 6.095585e-06 ; 0.367636 -6.095585e-06 1.445390e-03 3.491972e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 142 - C_Lyso_16 O_Lyso_17 1 0.000000e+00 7.831896e-07 ; 0.309853 -7.831896e-07 1.000000e+00 9.548356e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 135 144 - C_Lyso_16 N_Lyso_18 1 0.000000e+00 3.452005e-06 ; 0.350622 -3.452005e-06 1.000000e+00 9.869617e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 135 145 - C_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.153516e-05 ; 0.387706 -1.153516e-05 1.000000e+00 8.849859e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 135 146 - C_Lyso_16 CB_Lyso_18 1 0.000000e+00 8.472828e-06 ; 0.377864 -8.472828e-06 9.346536e-01 2.469719e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 135 147 - C_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.587286e-06 ; 0.328641 -1.587286e-06 1.101725e-03 4.016701e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 148 - C_Lyso_16 CD1_Lyso_18 1 1.533141e-03 8.242904e-06 ; 0.418552 7.128928e-02 3.460438e-01 8.651502e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 149 - C_Lyso_16 CD2_Lyso_18 1 1.533141e-03 8.242904e-06 ; 0.418552 7.128928e-02 3.460438e-01 8.651502e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 150 - C_Lyso_16 CE1_Lyso_18 1 0.000000e+00 2.785038e-06 ; 0.344405 -2.785038e-06 1.138925e-04 5.374188e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 151 - C_Lyso_16 CE2_Lyso_18 1 0.000000e+00 2.785038e-06 ; 0.344405 -2.785038e-06 1.138925e-04 5.374188e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 152 - C_Lyso_16 C_Lyso_26 1 0.000000e+00 4.844851e-06 ; 0.360667 -4.844851e-06 4.432500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 223 - C_Lyso_16 O_Lyso_26 1 2.414661e-03 8.931421e-06 ; 0.393258 1.632044e-01 3.213345e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 135 224 - C_Lyso_16 CA_Lyso_27 1 1.332468e-02 1.351319e-04 ; 0.465247 3.284701e-01 7.991528e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 135 226 - C_Lyso_16 CB_Lyso_27 1 9.225525e-03 6.531697e-05 ; 0.438200 3.257588e-01 7.581110e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 135 227 - C_Lyso_16 CG1_Lyso_27 1 2.390123e-03 4.211459e-06 ; 0.347538 3.391157e-01 9.829514e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 135 228 - C_Lyso_16 CD_Lyso_27 1 1.073003e-03 8.465708e-07 ; 0.303979 3.399998e-01 9.999959e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 230 - C_Lyso_16 CD2_Lyso_46 1 0.000000e+00 7.351951e-06 ; 0.373422 -7.351951e-06 3.415000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 365 - C_Lyso_16 CA_Lyso_56 1 7.206815e-03 7.651249e-05 ; 0.468811 1.697049e-01 3.646315e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 135 437 - C_Lyso_16 C_Lyso_56 1 7.376234e-03 4.228188e-05 ; 0.423045 3.217029e-01 7.006175e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 135 438 - C_Lyso_16 O_Lyso_56 1 1.357156e-03 1.355719e-06 ; 0.316172 3.396485e-01 9.931888e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 135 439 - C_Lyso_16 CA_Lyso_57 1 1.627458e-02 2.109217e-04 ; 0.484658 3.139342e-01 6.023839e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 135 441 - C_Lyso_16 CB_Lyso_57 1 9.237991e-03 1.323166e-04 ; 0.492802 1.612429e-01 3.093089e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 135 442 - C_Lyso_16 CG1_Lyso_57 1 5.345989e-03 4.511334e-05 ; 0.451211 1.583766e-01 2.925410e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 443 - C_Lyso_16 CG2_Lyso_57 1 3.712788e-03 3.290657e-05 ; 0.454915 1.047268e-01 1.030653e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 135 444 - O_Lyso_16 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 136 - O_Lyso_16 CB_Lyso_17 1 0.000000e+00 3.169551e-05 ; 0.421777 -3.169551e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 136 139 - O_Lyso_16 CG1_Lyso_17 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.885992e-02 4.951721e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 136 140 - O_Lyso_16 CG2_Lyso_17 1 0.000000e+00 3.182182e-06 ; 0.348252 -3.182182e-06 7.556100e-04 2.531669e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 136 141 - O_Lyso_16 C_Lyso_17 1 0.000000e+00 3.319732e-07 ; 0.288464 -3.319732e-07 1.000000e+00 9.956001e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 143 - O_Lyso_16 O_Lyso_17 1 0.000000e+00 1.676234e-06 ; 0.330137 -1.676234e-06 1.000000e+00 9.549307e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 136 144 - O_Lyso_16 N_Lyso_18 1 0.000000e+00 8.707400e-07 ; 0.312601 -8.707400e-07 1.000000e+00 8.024547e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 136 145 - O_Lyso_16 CA_Lyso_18 1 0.000000e+00 2.613994e-06 ; 0.342591 -2.613994e-06 9.999783e-01 6.349914e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 136 146 - O_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.987835e-06 ; 0.334861 -1.987835e-06 9.990600e-01 2.595296e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 136 147 - O_Lyso_16 CG_Lyso_18 1 1.087098e-03 3.237682e-06 ; 0.379310 9.125226e-02 6.933113e-01 1.175712e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 148 - O_Lyso_16 CD1_Lyso_18 1 0.000000e+00 2.690292e-06 ; 0.343413 -2.690292e-06 4.965844e-01 1.423710e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 149 - O_Lyso_16 CD2_Lyso_18 1 0.000000e+00 2.690292e-06 ; 0.343413 -2.690292e-06 4.965844e-01 1.423710e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 150 - O_Lyso_16 CE1_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.829463e-02 1.161394e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 151 - O_Lyso_16 CE2_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.829463e-02 1.161394e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 152 - O_Lyso_16 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 156 - O_Lyso_16 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 165 - O_Lyso_16 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 170 - O_Lyso_16 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 171 - O_Lyso_16 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 173 - O_Lyso_16 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 180 - O_Lyso_16 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 186 - O_Lyso_16 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 187 - O_Lyso_16 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 189 - O_Lyso_16 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 193 - O_Lyso_16 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 205 - O_Lyso_16 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 217 - O_Lyso_16 C_Lyso_26 1 0.000000e+00 9.009627e-07 ; 0.313491 -9.009627e-07 7.441850e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 223 - O_Lyso_16 O_Lyso_26 1 4.044619e-03 1.209974e-05 ; 0.379591 3.380018e-01 9.618896e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 136 224 - O_Lyso_16 N_Lyso_27 1 0.000000e+00 7.022802e-07 ; 0.307050 -7.022802e-07 6.287750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 136 225 - O_Lyso_16 CA_Lyso_27 1 5.556286e-03 2.414023e-05 ; 0.403949 3.197185e-01 6.740972e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 136 226 - O_Lyso_16 CB_Lyso_27 1 5.225881e-03 2.272757e-05 ; 0.404016 3.004042e-01 4.630337e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 136 227 - O_Lyso_16 CG1_Lyso_27 1 1.688477e-03 2.285901e-06 ; 0.332604 3.117977e-01 5.778713e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 136 228 - O_Lyso_16 CD_Lyso_27 1 1.217755e-03 1.100890e-06 ; 0.310955 3.367565e-01 9.388773e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 136 230 - O_Lyso_16 C_Lyso_27 1 0.000000e+00 1.067249e-06 ; 0.317948 -1.067249e-06 1.969250e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 136 231 - O_Lyso_16 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 232 - O_Lyso_16 N_Lyso_28 1 0.000000e+00 6.028098e-07 ; 0.303167 -6.028098e-07 2.475100e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 136 233 - O_Lyso_16 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 236 - O_Lyso_16 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 244 - O_Lyso_16 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 248 - O_Lyso_16 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 258 - O_Lyso_16 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 266 - O_Lyso_16 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 274 - O_Lyso_16 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 281 - O_Lyso_16 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 290 - O_Lyso_16 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 296 - O_Lyso_16 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 303 - O_Lyso_16 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 309 - O_Lyso_16 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 317 - O_Lyso_16 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 322 - O_Lyso_16 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 325 - O_Lyso_16 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 330 - O_Lyso_16 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 335 - O_Lyso_16 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 344 - O_Lyso_16 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 350 - O_Lyso_16 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 356 - O_Lyso_16 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 357 - O_Lyso_16 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 359 - O_Lyso_16 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 367 - O_Lyso_16 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 372 - O_Lyso_16 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 373 - O_Lyso_16 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 375 - O_Lyso_16 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 384 - O_Lyso_16 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 389 - O_Lyso_16 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 397 - O_Lyso_16 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 401 - O_Lyso_16 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 412 - O_Lyso_16 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 417 - O_Lyso_16 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 420 - O_Lyso_16 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 427 - O_Lyso_16 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 432 - O_Lyso_16 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 435 - O_Lyso_16 O_Lyso_56 1 7.580957e-03 4.396577e-05 ; 0.423869 3.267935e-01 7.735181e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 136 439 - O_Lyso_16 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 446 - O_Lyso_16 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 454 - O_Lyso_16 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 461 - O_Lyso_16 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 470 - O_Lyso_16 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 475 - O_Lyso_16 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 476 - O_Lyso_16 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 478 - O_Lyso_16 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 484 - O_Lyso_16 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 485 - O_Lyso_16 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 487 - O_Lyso_16 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 492 - O_Lyso_16 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 498 - O_Lyso_16 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 499 - O_Lyso_16 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 501 - O_Lyso_16 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 510 - O_Lyso_16 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 518 - O_Lyso_16 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 529 - O_Lyso_16 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 534 - O_Lyso_16 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 537 - O_Lyso_16 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 543 - O_Lyso_16 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 546 - O_Lyso_16 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 551 - O_Lyso_16 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 552 - O_Lyso_16 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 554 - O_Lyso_16 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 561 - O_Lyso_16 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 566 - O_Lyso_16 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 567 - O_Lyso_16 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 569 - O_Lyso_16 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 574 - O_Lyso_16 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 579 - O_Lyso_16 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 586 - O_Lyso_16 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 597 - O_Lyso_16 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 601 - O_Lyso_16 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 609 - O_Lyso_16 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 617 - O_Lyso_16 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 628 - O_Lyso_16 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 633 - O_Lyso_16 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 636 - O_Lyso_16 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 641 - O_Lyso_16 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 650 - O_Lyso_16 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 658 - O_Lyso_16 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 667 - O_Lyso_16 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 674 - O_Lyso_16 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 681 - O_Lyso_16 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 693 - O_Lyso_16 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 698 - O_Lyso_16 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 699 - O_Lyso_16 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 701 - O_Lyso_16 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 707 - O_Lyso_16 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 715 - O_Lyso_16 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 720 - O_Lyso_16 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 721 - O_Lyso_16 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 723 - O_Lyso_16 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 728 - O_Lyso_16 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 735 - O_Lyso_16 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 746 - O_Lyso_16 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 757 - O_Lyso_16 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 762 - O_Lyso_16 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 767 - O_Lyso_16 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 772 - O_Lyso_16 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 780 - O_Lyso_16 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 785 - O_Lyso_16 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 788 - O_Lyso_16 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 796 - O_Lyso_16 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 803 - O_Lyso_16 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 814 - O_Lyso_16 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 820 - O_Lyso_16 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 823 - O_Lyso_16 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 831 - O_Lyso_16 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 835 - O_Lyso_16 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 841 - O_Lyso_16 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 842 - O_Lyso_16 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 844 - O_Lyso_16 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 851 - O_Lyso_16 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 855 - O_Lyso_16 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 862 - O_Lyso_16 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 867 - O_Lyso_16 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 871 - O_Lyso_16 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 882 - O_Lyso_16 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 889 - O_Lyso_16 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 894 - O_Lyso_16 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 897 - O_Lyso_16 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 903 - O_Lyso_16 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 911 - O_Lyso_16 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 922 - O_Lyso_16 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 930 - O_Lyso_16 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 938 - O_Lyso_16 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 944 - O_Lyso_16 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 947 - O_Lyso_16 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 953 - O_Lyso_16 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 956 - O_Lyso_16 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 965 - O_Lyso_16 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 976 - O_Lyso_16 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 990 - O_Lyso_16 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 995 - O_Lyso_16 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 996 - O_Lyso_16 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 998 - O_Lyso_16 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1004 - O_Lyso_16 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1005 - O_Lyso_16 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1007 - O_Lyso_16 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1012 - O_Lyso_16 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1017 - O_Lyso_16 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1024 - O_Lyso_16 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1029 - O_Lyso_16 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1032 - O_Lyso_16 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1040 - O_Lyso_16 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1045 - O_Lyso_16 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1054 - O_Lyso_16 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1060 - O_Lyso_16 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1071 - O_Lyso_16 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1085 - O_Lyso_16 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1097 - O_Lyso_16 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1102 - O_Lyso_16 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1105 - O_Lyso_16 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1111 - O_Lyso_16 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1114 - O_Lyso_16 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1121 - O_Lyso_16 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1128 - O_Lyso_16 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1133 - O_Lyso_16 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1136 - O_Lyso_16 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1147 - O_Lyso_16 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1152 - O_Lyso_16 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1161 - O_Lyso_16 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1172 - O_Lyso_16 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1179 - O_Lyso_16 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1187 - O_Lyso_16 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1194 - O_Lyso_16 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1201 - O_Lyso_16 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1206 - O_Lyso_16 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1217 - O_Lyso_16 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1224 - O_Lyso_16 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1228 - O_Lyso_16 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1235 - O_Lyso_16 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1249 - O_Lyso_16 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1254 - O_Lyso_16 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1255 - O_Lyso_16 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1257 - O_Lyso_16 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1262 - O_Lyso_16 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 136 1274 - O_Lyso_16 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1283 - O_Lyso_16 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 136 1284 - N_Lyso_17 CD_Lyso_17 1 0.000000e+00 4.490702e-05 ; 0.434203 -4.490702e-05 9.833443e-01 9.449579e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 137 142 - N_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.307363e-05 ; 0.391772 -1.307363e-05 1.000000e+00 9.999675e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 137 146 - N_Lyso_17 CB_Lyso_18 1 0.000000e+00 1.638113e-05 ; 0.399204 -1.638113e-05 8.666224e-02 1.912775e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 137 147 - N_Lyso_17 CD1_Lyso_18 1 0.000000e+00 8.952037e-07 ; 0.313324 -8.952037e-07 1.345452e-03 2.567870e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 137 149 - N_Lyso_17 CD2_Lyso_18 1 0.000000e+00 8.952037e-07 ; 0.313324 -8.952037e-07 1.345452e-03 2.567870e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 137 150 - N_Lyso_17 C_Lyso_26 1 0.000000e+00 3.518621e-06 ; 0.351181 -3.518621e-06 2.000000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 137 223 - N_Lyso_17 O_Lyso_26 1 2.490926e-03 6.772568e-06 ; 0.373593 2.290383e-01 1.155916e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 137 224 - N_Lyso_17 CA_Lyso_27 1 1.167194e-02 1.151054e-04 ; 0.463083 2.958901e-01 4.241222e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 137 226 - N_Lyso_17 CB_Lyso_27 1 7.875317e-03 4.814604e-05 ; 0.427611 3.220442e-01 7.052822e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 137 227 - N_Lyso_17 CG1_Lyso_27 1 2.771804e-03 5.726649e-06 ; 0.356881 3.354010e-01 9.144530e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 137 228 - N_Lyso_17 CD_Lyso_27 1 1.048317e-03 8.080660e-07 ; 0.302802 3.399994e-01 9.999886e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 137 230 - N_Lyso_17 CD2_Lyso_46 1 1.922119e-03 1.308761e-05 ; 0.435358 7.057328e-02 5.305000e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 137 365 - N_Lyso_17 CA_Lyso_56 1 7.250608e-03 3.977650e-05 ; 0.419961 3.304169e-01 8.299853e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 137 437 - N_Lyso_17 C_Lyso_56 1 3.697143e-03 1.014890e-05 ; 0.374190 3.367082e-01 9.379951e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 137 438 - N_Lyso_17 O_Lyso_56 1 4.745405e-04 1.656409e-07 ; 0.265348 3.398747e-01 9.975671e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 137 439 - N_Lyso_17 N_Lyso_57 1 0.000000e+00 1.765795e-06 ; 0.331572 -1.765795e-06 1.612500e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 137 440 - N_Lyso_17 CA_Lyso_57 1 1.110247e-02 1.194731e-04 ; 0.469867 2.579345e-01 2.027472e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 137 441 - N_Lyso_17 CB_Lyso_57 1 0.000000e+00 8.571503e-06 ; 0.378229 -8.571503e-06 5.635925e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 137 442 - N_Lyso_17 CG1_Lyso_57 1 0.000000e+00 2.823771e-06 ; 0.344801 -2.823771e-06 1.106785e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 137 443 - N_Lyso_17 CG2_Lyso_57 1 0.000000e+00 3.309252e-06 ; 0.349390 -3.309252e-06 3.434475e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 137 444 - CA_Lyso_17 CB_Lyso_18 1 0.000000e+00 2.726885e-05 ; 0.416523 -2.726885e-05 9.999931e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 147 - CA_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.986375e-05 ; 0.405669 -1.986375e-05 9.984952e-01 5.919539e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 148 - CA_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.273849e-05 ; 0.390925 -1.273849e-05 4.999546e-01 3.530166e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 149 - CA_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.273849e-05 ; 0.390925 -1.273849e-05 4.999546e-01 3.530166e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 150 - CA_Lyso_17 CE1_Lyso_18 1 0.000000e+00 4.069377e-05 ; 0.430653 -4.069377e-05 7.790660e-02 1.148691e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 151 - CA_Lyso_17 CE2_Lyso_18 1 0.000000e+00 4.069377e-05 ; 0.430653 -4.069377e-05 7.790660e-02 1.148691e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 152 - CA_Lyso_17 C_Lyso_18 1 0.000000e+00 1.899371e-05 ; 0.404158 -1.899371e-05 9.999916e-01 9.999935e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 155 - CA_Lyso_17 O_Lyso_18 1 0.000000e+00 5.273627e-06 ; 0.363225 -5.273627e-06 9.966941e-01 7.075826e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 138 156 - CA_Lyso_17 N_Lyso_19 1 0.000000e+00 1.221298e-05 ; 0.389555 -1.221298e-05 2.594500e-05 4.250811e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 138 157 - CA_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.156160e-04 ; 0.469806 -1.156160e-04 5.935000e-06 4.064600e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 158 - CA_Lyso_17 CA_Lyso_25 1 3.812206e-02 1.180773e-03 ; 0.560400 3.076993e-01 5.336050e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 207 - CA_Lyso_17 CB_Lyso_25 1 2.464041e-02 5.616662e-04 ; 0.532482 2.702450e-01 2.575832e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 208 - CA_Lyso_17 CG_Lyso_25 1 0.000000e+00 1.527485e-05 ; 0.396885 -1.527485e-05 4.361675e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 209 - CA_Lyso_17 CD1_Lyso_25 1 1.288753e-02 1.696261e-04 ; 0.485908 2.447862e-01 1.570063e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 210 - CA_Lyso_17 CD2_Lyso_25 1 1.288753e-02 1.696261e-04 ; 0.485908 2.447862e-01 1.570063e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 211 - CA_Lyso_17 CE1_Lyso_25 1 5.346619e-03 6.974455e-05 ; 0.485183 1.024680e-01 9.863632e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 212 - CA_Lyso_17 CE2_Lyso_25 1 5.346619e-03 6.974455e-05 ; 0.485183 1.024680e-01 9.863632e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 213 - CA_Lyso_17 CZ_Lyso_25 1 0.000000e+00 2.103025e-05 ; 0.407603 -2.103025e-05 2.363250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 214 - CA_Lyso_17 C_Lyso_25 1 0.000000e+00 1.334540e-05 ; 0.392444 -1.334540e-05 1.159087e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 216 - CA_Lyso_17 N_Lyso_26 1 1.147731e-02 1.204903e-04 ; 0.467935 2.733181e-01 2.734451e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 138 218 - CA_Lyso_17 CA_Lyso_26 1 2.507526e-02 4.625583e-04 ; 0.514028 3.398322e-01 9.967421e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 219 - CA_Lyso_17 CB_Lyso_26 1 2.895665e-02 9.753407e-04 ; 0.568287 2.149217e-01 8.784383e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 220 - CA_Lyso_17 CG2_Lyso_26 1 0.000000e+00 4.355545e-05 ; 0.433099 -4.355545e-05 5.390000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 222 - CA_Lyso_17 C_Lyso_26 1 6.826672e-03 3.426821e-05 ; 0.413790 3.399904e-01 9.998143e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 223 - CA_Lyso_17 O_Lyso_26 1 1.037263e-03 7.911141e-07 ; 0.302268 3.399997e-01 9.999943e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 138 224 - CA_Lyso_17 N_Lyso_27 1 1.239830e-02 1.225666e-04 ; 0.463271 3.135392e-01 5.977756e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 138 225 - CA_Lyso_17 CA_Lyso_27 1 1.129581e-02 9.382013e-05 ; 0.450018 3.399999e-01 9.999971e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 226 - CA_Lyso_17 CB_Lyso_27 1 7.998171e-03 4.703733e-05 ; 0.424856 3.399999e-01 9.999972e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 227 - CA_Lyso_17 CG1_Lyso_27 1 5.040877e-03 1.868415e-05 ; 0.393394 3.399998e-01 9.999968e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 228 - CA_Lyso_17 CG2_Lyso_27 1 1.896661e-02 3.526072e-04 ; 0.514695 2.550517e-01 1.916945e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 229 - CA_Lyso_17 CD_Lyso_27 1 1.997425e-03 2.933608e-06 ; 0.337149 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 230 - CA_Lyso_17 C_Lyso_27 1 0.000000e+00 2.025750e-05 ; 0.406333 -2.025750e-05 3.495500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 231 - CA_Lyso_17 CG_Lyso_33 1 3.423392e-02 1.098268e-03 ; 0.563692 2.667749e-01 2.407754e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 270 - CA_Lyso_17 CD1_Lyso_33 1 1.470486e-02 1.608263e-04 ; 0.471139 3.361281e-01 9.274747e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 271 - CA_Lyso_17 CD2_Lyso_33 1 7.573111e-03 1.025436e-04 ; 0.488209 1.398234e-01 2.039410e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 272 - CA_Lyso_17 CG_Lyso_39 1 1.835444e-02 6.074509e-04 ; 0.566624 1.386472e-01 1.993293e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 313 - CA_Lyso_17 CD1_Lyso_39 1 1.819973e-02 2.691820e-04 ; 0.495447 3.076266e-01 5.328509e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 314 - CA_Lyso_17 CD2_Lyso_39 1 7.372087e-03 1.093851e-04 ; 0.495710 1.242118e-01 1.505441e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 315 - CA_Lyso_17 CB_Lyso_42 1 0.000000e+00 2.628791e-05 ; 0.415253 -2.628791e-05 6.610700e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 333 - CA_Lyso_17 CG_Lyso_43 1 0.000000e+00 4.831852e-05 ; 0.436861 -4.831852e-05 4.355750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 339 - CA_Lyso_17 CE_Lyso_43 1 0.000000e+00 4.066639e-05 ; 0.430629 -4.066639e-05 2.136475e-04 1.720000e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 341 - CA_Lyso_17 CG_Lyso_46 1 1.021176e-02 3.377664e-04 ; 0.566569 7.718348e-02 6.032658e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 363 - CA_Lyso_17 CD1_Lyso_46 1 0.000000e+00 4.481046e-05 ; 0.434125 -4.481046e-05 3.800000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 364 - CA_Lyso_17 CD2_Lyso_46 1 2.068286e-02 3.450738e-04 ; 0.505495 3.099197e-01 5.571488e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 365 - CA_Lyso_17 CA_Lyso_56 1 1.705483e-02 2.149754e-04 ; 0.482418 3.382562e-01 9.666597e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 138 437 - CA_Lyso_17 C_Lyso_56 1 1.335997e-02 1.331545e-04 ; 0.463901 3.351159e-01 9.093966e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 138 438 - CA_Lyso_17 O_Lyso_56 1 3.525147e-03 9.145252e-06 ; 0.370683 3.397024e-01 9.942304e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 138 439 - CA_Lyso_17 CA_Lyso_57 1 2.507456e-02 8.425891e-04 ; 0.568064 1.865482e-01 5.059362e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 441 - CA_Lyso_17 CB_Lyso_57 1 0.000000e+00 1.075844e-04 ; 0.466995 -1.075844e-04 1.940250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 138 442 - CA_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.402443e-05 ; 0.433485 -4.402443e-05 4.730000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 443 - CA_Lyso_17 CG2_Lyso_57 1 0.000000e+00 4.505480e-05 ; 0.434322 -4.505480e-05 3.550000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 138 444 - CB_Lyso_17 CA_Lyso_18 1 0.000000e+00 6.362083e-05 ; 0.446992 -6.362083e-05 1.000000e+00 9.999917e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 146 - CB_Lyso_17 CB_Lyso_18 1 0.000000e+00 4.930531e-05 ; 0.437597 -4.930531e-05 9.774065e-01 9.166834e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 147 - CB_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.670399e-05 ; 0.399854 -1.670399e-05 3.755750e-05 7.425956e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 148 - CB_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.034201e-05 ; 0.384194 -1.034201e-05 2.921072e-03 6.884382e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 149 - CB_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.034201e-05 ; 0.384194 -1.034201e-05 2.921072e-03 6.884382e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 150 - CB_Lyso_17 CE1_Lyso_18 1 0.000000e+00 2.063255e-05 ; 0.406955 -2.063255e-05 2.717500e-06 2.794921e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 151 - CB_Lyso_17 CE2_Lyso_18 1 0.000000e+00 2.063255e-05 ; 0.406955 -2.063255e-05 2.717500e-06 2.794921e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 152 - CB_Lyso_17 C_Lyso_18 1 0.000000e+00 2.472659e-05 ; 0.413140 -2.472659e-05 9.668121e-01 7.863871e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 155 - CB_Lyso_17 O_Lyso_18 1 0.000000e+00 1.096077e-05 ; 0.386059 -1.096077e-05 6.754435e-01 3.724234e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 139 156 - CB_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.562129e-04 ; 0.481737 -1.562129e-04 7.000000e-08 2.334134e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 158 - CB_Lyso_17 CA_Lyso_25 1 3.184760e-02 7.585210e-04 ; 0.536391 3.342919e-01 8.949424e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 207 - CB_Lyso_17 CB_Lyso_25 1 1.838569e-02 2.503665e-04 ; 0.488670 3.375388e-01 9.532674e-01 2.259800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 208 - CB_Lyso_17 CG_Lyso_25 1 1.596082e-02 2.106460e-04 ; 0.486127 3.023412e-01 4.808065e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 209 - CB_Lyso_17 CD1_Lyso_25 1 9.331022e-03 7.194682e-05 ; 0.444475 3.025428e-01 4.826957e-01 1.232050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 210 - CB_Lyso_17 CD2_Lyso_25 1 9.331022e-03 7.194682e-05 ; 0.444475 3.025428e-01 4.826957e-01 1.232050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 211 - CB_Lyso_17 CE1_Lyso_25 1 1.167652e-02 1.313678e-04 ; 0.473365 2.594643e-01 2.088691e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 212 - CB_Lyso_17 CE2_Lyso_25 1 1.167652e-02 1.313678e-04 ; 0.473365 2.594643e-01 2.088691e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 213 - CB_Lyso_17 C_Lyso_25 1 9.483222e-03 1.408705e-04 ; 0.495805 1.595996e-01 2.995815e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 216 - CB_Lyso_17 N_Lyso_26 1 1.040755e-02 1.081129e-04 ; 0.467112 2.504725e-01 1.753630e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 139 218 - CB_Lyso_17 CA_Lyso_26 1 3.372901e-02 8.536627e-04 ; 0.541852 3.331661e-01 8.755628e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 219 - CB_Lyso_17 CB_Lyso_26 1 0.000000e+00 8.244648e-05 ; 0.456753 -8.244648e-05 2.448425e-04 1.062900e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 220 - CB_Lyso_17 C_Lyso_26 1 1.329375e-02 1.316009e-04 ; 0.463378 3.357191e-01 9.201268e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 223 - CB_Lyso_17 O_Lyso_26 1 3.245452e-03 7.745756e-06 ; 0.365565 3.399590e-01 9.992022e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 139 224 - CB_Lyso_17 CA_Lyso_27 1 2.892753e-02 6.174659e-04 ; 0.526684 3.388049e-01 9.770295e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 226 - CB_Lyso_17 CB_Lyso_27 1 1.733091e-02 2.209019e-04 ; 0.483314 3.399251e-01 9.985449e-01 1.072575e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 227 - CB_Lyso_17 CG1_Lyso_27 1 1.475116e-02 1.604159e-04 ; 0.470692 3.391132e-01 9.829039e-01 3.343250e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 228 - CB_Lyso_17 CG2_Lyso_27 1 1.021791e-02 2.002096e-04 ; 0.519223 1.303704e-01 1.696966e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 229 - CB_Lyso_17 CD_Lyso_27 1 6.124152e-03 2.757741e-05 ; 0.406367 3.399996e-01 9.999921e-01 2.497900e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 230 - CB_Lyso_17 CG_Lyso_33 1 3.399756e-02 8.762402e-04 ; 0.543495 3.297709e-01 8.196254e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 270 - CB_Lyso_17 CD1_Lyso_33 1 7.285462e-03 3.922770e-05 ; 0.418655 3.382683e-01 9.668874e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 271 - CB_Lyso_17 CD2_Lyso_33 1 4.368737e-03 3.036168e-05 ; 0.436846 1.571542e-01 2.856692e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 272 - CB_Lyso_17 CA_Lyso_39 1 1.652459e-02 5.617501e-04 ; 0.569161 1.215230e-01 1.428752e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 311 - CB_Lyso_17 CB_Lyso_39 1 0.000000e+00 3.256246e-05 ; 0.422727 -3.256246e-05 1.151090e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 312 - CB_Lyso_17 CG_Lyso_39 1 2.387763e-02 4.285334e-04 ; 0.511681 3.326119e-01 8.661779e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 313 - CB_Lyso_17 CD1_Lyso_39 1 4.501430e-03 1.499490e-05 ; 0.386455 3.378293e-01 9.586687e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 314 - CB_Lyso_17 CD2_Lyso_39 1 6.980096e-03 4.809066e-05 ; 0.436214 2.532806e-01 1.852051e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 315 - CB_Lyso_17 CA_Lyso_42 1 3.462072e-02 1.052472e-03 ; 0.558658 2.847093e-01 3.412471e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 332 - CB_Lyso_17 CB_Lyso_42 1 1.619207e-02 1.991044e-04 ; 0.480430 3.292030e-01 8.106231e-01 1.405000e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 333 - CB_Lyso_17 C_Lyso_42 1 7.307537e-03 1.104741e-04 ; 0.497258 1.208430e-01 1.409984e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 334 - CB_Lyso_17 O_Lyso_42 1 0.000000e+00 6.362633e-06 ; 0.368952 -6.362633e-06 3.995000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 139 335 - CB_Lyso_17 N_Lyso_43 1 0.000000e+00 8.949506e-06 ; 0.379592 -8.949506e-06 4.052125e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 139 336 - CB_Lyso_17 CA_Lyso_43 1 3.385939e-02 1.058453e-03 ; 0.561262 2.707862e-01 2.603083e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 337 - CB_Lyso_17 CG_Lyso_43 1 2.302891e-02 4.120078e-04 ; 0.511413 3.217966e-01 7.018941e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 339 - CB_Lyso_17 CD_Lyso_43 1 1.179689e-02 2.281990e-04 ; 0.518113 1.524619e-01 2.607576e-02 7.822500e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 340 - CB_Lyso_17 CE_Lyso_43 1 2.030281e-02 3.820542e-04 ; 0.515737 2.697289e-01 2.550109e-01 2.501575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 341 - CB_Lyso_17 NZ_Lyso_43 1 0.000000e+00 1.653869e-05 ; 0.399523 -1.653869e-05 2.290475e-04 2.501875e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 139 342 - CB_Lyso_17 CB_Lyso_46 1 1.336030e-02 2.952131e-04 ; 0.529728 1.511600e-01 2.542388e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 362 - CB_Lyso_17 CG_Lyso_46 1 3.301291e-02 9.977607e-04 ; 0.558115 2.730746e-01 2.721532e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 363 - CB_Lyso_17 CD2_Lyso_46 1 1.342116e-02 1.333273e-04 ; 0.463648 3.377546e-01 9.572765e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 365 - CB_Lyso_17 C_Lyso_55 1 0.000000e+00 1.796828e-05 ; 0.402293 -1.796828e-05 1.114600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 434 - CB_Lyso_17 O_Lyso_55 1 0.000000e+00 6.953293e-06 ; 0.371691 -6.953293e-06 1.560250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 139 435 - CB_Lyso_17 N_Lyso_56 1 4.680359e-03 4.993687e-05 ; 0.469199 1.096673e-01 1.134580e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 139 436 - CB_Lyso_17 CA_Lyso_56 1 6.970331e-03 3.573765e-05 ; 0.415252 3.398763e-01 9.975966e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 139 437 - CB_Lyso_17 C_Lyso_56 1 9.527627e-03 6.704220e-05 ; 0.437751 3.385020e-01 9.712913e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 139 438 - CB_Lyso_17 O_Lyso_56 1 2.950440e-03 6.407001e-06 ; 0.359855 3.396713e-01 9.936289e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 139 439 - CB_Lyso_17 CA_Lyso_57 1 1.896448e-02 6.033798e-04 ; 0.562913 1.490154e-01 2.438545e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 139 441 - CB_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.881690e-05 ; 0.437234 -4.881690e-05 1.245000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 443 - CB_Lyso_17 CG2_Lyso_57 1 0.000000e+00 5.036028e-05 ; 0.438370 -5.036028e-05 8.100000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 139 444 - CG1_Lyso_17 O_Lyso_17 1 0.000000e+00 2.269096e-05 ; 0.410193 -2.269096e-05 9.860404e-01 9.824216e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 144 - CG1_Lyso_17 N_Lyso_18 1 0.000000e+00 1.055885e-05 ; 0.384859 -1.055885e-05 9.988858e-01 9.888111e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 140 145 - CG1_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.320888e-04 ; 0.475049 -1.320888e-04 6.140953e-01 6.849636e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 146 - CG1_Lyso_17 CB_Lyso_18 1 0.000000e+00 2.228244e-04 ; 0.496208 -2.228244e-04 5.545147e-03 1.217596e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 147 - CG1_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.408359e-05 ; 0.394209 -1.408359e-05 1.497500e-06 2.670853e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 149 - CG1_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.408359e-05 ; 0.394209 -1.408359e-05 1.497500e-06 2.670853e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 150 - CG1_Lyso_17 C_Lyso_18 1 0.000000e+00 3.516976e-05 ; 0.425449 -3.516976e-05 3.050540e-02 1.961370e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 155 - CG1_Lyso_17 O_Lyso_18 1 0.000000e+00 1.398284e-05 ; 0.393973 -1.398284e-05 2.870803e-02 1.192205e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 156 - CG1_Lyso_17 CA_Lyso_25 1 7.563980e-03 7.577952e-05 ; 0.464302 1.887509e-01 5.280774e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 207 - CG1_Lyso_17 CB_Lyso_25 1 6.523270e-03 4.220299e-05 ; 0.431664 2.520736e-01 1.809089e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 208 - CG1_Lyso_17 CG_Lyso_25 1 3.173981e-03 1.544778e-05 ; 0.411665 1.630356e-01 3.202816e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 209 - CG1_Lyso_17 CD1_Lyso_25 1 1.123098e-03 2.254427e-06 ; 0.355170 1.398746e-01 2.041441e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 210 - CG1_Lyso_17 CD2_Lyso_25 1 1.123098e-03 2.254427e-06 ; 0.355170 1.398746e-01 2.041441e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 211 - CG1_Lyso_17 CE1_Lyso_25 1 1.942779e-03 8.055979e-06 ; 0.400820 1.171301e-01 1.311773e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 212 - CG1_Lyso_17 CE2_Lyso_25 1 1.942779e-03 8.055979e-06 ; 0.400820 1.171301e-01 1.311773e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 213 - CG1_Lyso_17 OH_Lyso_25 1 0.000000e+00 4.132976e-06 ; 0.355922 -4.132976e-06 5.453250e-05 2.498950e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 140 215 - CG1_Lyso_17 C_Lyso_25 1 3.542286e-03 2.301500e-05 ; 0.431971 1.363002e-01 1.904366e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 216 - CG1_Lyso_17 O_Lyso_25 1 0.000000e+00 2.549614e-06 ; 0.341879 -2.549614e-06 2.333825e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 217 - CG1_Lyso_17 N_Lyso_26 1 2.435029e-03 9.946743e-06 ; 0.399818 1.490278e-01 2.439134e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 140 218 - CG1_Lyso_17 CA_Lyso_26 1 1.615087e-02 2.704607e-04 ; 0.505807 2.411169e-01 1.461941e-01 2.477550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 219 - CG1_Lyso_17 CB_Lyso_26 1 0.000000e+00 3.269599e-05 ; 0.422871 -3.269599e-05 1.119587e-03 2.450050e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 220 - CG1_Lyso_17 C_Lyso_26 1 7.937802e-03 5.706157e-05 ; 0.439313 2.760558e-01 2.883962e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 223 - CG1_Lyso_17 O_Lyso_26 1 2.581292e-03 5.171219e-06 ; 0.355053 3.221228e-01 7.063610e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 224 - CG1_Lyso_17 CA_Lyso_27 1 2.186270e-02 3.626880e-04 ; 0.505016 3.294688e-01 8.148238e-01 5.805250e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 226 - CG1_Lyso_17 CB_Lyso_27 1 9.197705e-03 6.230598e-05 ; 0.434986 3.394449e-01 9.892642e-01 1.489750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 227 - CG1_Lyso_17 CG1_Lyso_27 1 7.684465e-03 4.357388e-05 ; 0.422282 3.387982e-01 9.769010e-01 2.498775e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 228 - CG1_Lyso_17 CG2_Lyso_27 1 1.190056e-02 1.442449e-04 ; 0.479279 2.454565e-01 1.590663e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 229 - CG1_Lyso_17 CD_Lyso_27 1 2.665103e-03 5.227965e-06 ; 0.353810 3.396529e-01 9.932735e-01 2.726650e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 230 - CG1_Lyso_17 CA_Lyso_33 1 0.000000e+00 6.853351e-05 ; 0.449771 -6.853351e-05 6.525000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 268 - CG1_Lyso_17 CB_Lyso_33 1 9.713039e-03 1.521202e-04 ; 0.500194 1.550470e-01 2.742000e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 269 - CG1_Lyso_17 CG_Lyso_33 1 1.629212e-02 1.963405e-04 ; 0.478820 3.379754e-01 9.613965e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 270 - CG1_Lyso_17 CD1_Lyso_33 1 2.146809e-03 3.408266e-06 ; 0.341552 3.380598e-01 9.629756e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 271 - CG1_Lyso_17 CD2_Lyso_33 1 1.715549e-03 3.936503e-06 ; 0.363177 1.869114e-01 5.095221e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 272 - CG1_Lyso_17 CA_Lyso_39 1 0.000000e+00 3.365791e-05 ; 0.423894 -3.365791e-05 9.167300e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 311 - CG1_Lyso_17 CB_Lyso_39 1 0.000000e+00 2.248833e-05 ; 0.409886 -2.248833e-05 6.571250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 312 - CG1_Lyso_17 CG_Lyso_39 1 2.181424e-02 4.397089e-04 ; 0.521680 2.705547e-01 2.591390e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 313 - CG1_Lyso_17 CD1_Lyso_39 1 8.308011e-03 5.211793e-05 ; 0.429452 3.310907e-01 8.409317e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 314 - CG1_Lyso_17 CD2_Lyso_39 1 4.215170e-03 2.961418e-05 ; 0.437637 1.499928e-01 2.485336e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 315 - CG1_Lyso_17 CA_Lyso_42 1 2.412630e-02 4.635062e-04 ; 0.517520 3.139540e-01 6.026160e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 332 - CG1_Lyso_17 CB_Lyso_42 1 1.145713e-02 9.961550e-05 ; 0.453463 3.294312e-01 8.142283e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 333 - CG1_Lyso_17 C_Lyso_42 1 1.035477e-02 9.175530e-05 ; 0.454899 2.921393e-01 3.942897e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 334 - CG1_Lyso_17 O_Lyso_42 1 4.063291e-03 2.124418e-05 ; 0.416607 1.942925e-01 5.881622e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 335 - CG1_Lyso_17 N_Lyso_43 1 6.320929e-03 4.746788e-05 ; 0.442524 2.104273e-01 8.049251e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 140 336 - CG1_Lyso_17 CA_Lyso_43 1 1.910739e-02 2.717206e-04 ; 0.492214 3.359078e-01 9.235088e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 337 - CG1_Lyso_17 CB_Lyso_43 1 1.239727e-02 1.960926e-04 ; 0.501021 1.959434e-01 6.073500e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 338 - CG1_Lyso_17 CG_Lyso_43 1 1.173552e-02 1.025482e-04 ; 0.453842 3.357503e-01 9.206844e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 339 - CG1_Lyso_17 CD_Lyso_43 1 1.046143e-02 1.509635e-04 ; 0.493416 1.812386e-01 4.563059e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 340 - CG1_Lyso_17 CE_Lyso_43 1 1.245455e-02 1.522929e-04 ; 0.479982 2.546339e-01 1.901436e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 341 - CG1_Lyso_17 NZ_Lyso_43 1 0.000000e+00 8.592384e-06 ; 0.378306 -8.592384e-06 1.267925e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 140 342 - CG1_Lyso_17 CA_Lyso_46 1 1.510968e-02 3.554463e-04 ; 0.535287 1.605745e-01 3.053148e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 361 - CG1_Lyso_17 CB_Lyso_46 1 1.152059e-02 9.905425e-05 ; 0.452619 3.349779e-01 9.069605e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 362 - CG1_Lyso_17 CG_Lyso_46 1 1.173105e-02 1.016142e-04 ; 0.453179 3.385784e-01 9.727359e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 363 - CG1_Lyso_17 CD1_Lyso_46 1 1.359760e-02 1.612189e-04 ; 0.477521 2.867136e-01 3.548092e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 364 - CG1_Lyso_17 CD2_Lyso_46 1 2.126370e-03 3.328127e-06 ; 0.340743 3.396391e-01 9.930072e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 140 365 - CG1_Lyso_17 CB_Lyso_54 1 0.000000e+00 6.119266e-05 ; 0.445545 -6.119266e-05 3.000000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 423 - CG1_Lyso_17 C_Lyso_55 1 0.000000e+00 6.438076e-06 ; 0.369314 -6.438076e-06 1.206410e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 434 - CG1_Lyso_17 O_Lyso_55 1 0.000000e+00 2.723684e-06 ; 0.343766 -2.723684e-06 1.318575e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 435 - CG1_Lyso_17 N_Lyso_56 1 7.655780e-03 5.045642e-05 ; 0.433000 2.904039e-01 3.812061e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 140 436 - CG1_Lyso_17 CA_Lyso_56 1 1.945091e-03 2.783486e-06 ; 0.335692 3.398057e-01 9.962285e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 140 437 - CG1_Lyso_17 C_Lyso_56 1 3.633570e-03 9.757097e-06 ; 0.372819 3.382879e-01 9.672548e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 140 438 - CG1_Lyso_17 O_Lyso_56 1 1.523099e-03 1.713559e-06 ; 0.322499 3.384519e-01 9.703454e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 140 439 - CG1_Lyso_17 N_Lyso_57 1 4.566880e-03 3.550485e-05 ; 0.445087 1.468560e-01 2.338268e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 140 440 - CG1_Lyso_17 CA_Lyso_57 1 2.148028e-02 4.982127e-04 ; 0.534026 2.315289e-01 1.213275e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 140 441 - CG2_Lyso_17 O_Lyso_17 1 0.000000e+00 4.338007e-06 ; 0.357361 -4.338007e-06 9.987961e-01 9.291629e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 144 - CG2_Lyso_17 N_Lyso_18 1 0.000000e+00 2.099709e-06 ; 0.336393 -2.099709e-06 1.000000e+00 9.888323e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 145 - CG2_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.276366e-05 ; 0.390989 -1.276366e-05 9.985607e-01 8.359369e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 146 - CG2_Lyso_17 CB_Lyso_18 1 0.000000e+00 4.297178e-05 ; 0.432612 -4.297178e-05 1.843312e-01 2.171945e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 147 - CG2_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.428697e-05 ; 0.394680 -1.428697e-05 1.800000e-07 3.319093e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 149 - CG2_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.428697e-05 ; 0.394680 -1.428697e-05 1.800000e-07 3.319093e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 150 - CG2_Lyso_17 C_Lyso_18 1 0.000000e+00 7.768980e-06 ; 0.375143 -7.768980e-06 9.572184e-01 4.231395e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 155 - CG2_Lyso_17 O_Lyso_18 1 0.000000e+00 6.273155e-06 ; 0.368517 -6.273155e-06 9.386447e-01 2.792283e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 156 - CG2_Lyso_17 N_Lyso_19 1 0.000000e+00 3.327375e-06 ; 0.349549 -3.327375e-06 5.881475e-04 1.174074e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 157 - CG2_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.034790e-05 ; 0.406484 -2.034790e-05 3.821497e-03 2.048697e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 158 - CG2_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.016166e-05 ; 0.406173 -2.016166e-05 5.112500e-05 1.043770e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 159 - CG2_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.605234e-05 ; 0.398530 -1.605234e-05 1.907870e-03 1.046775e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 160 - CG2_Lyso_17 CD_Lyso_19 1 0.000000e+00 2.074469e-05 ; 0.407139 -2.074469e-05 6.852500e-06 6.792400e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 161 - CG2_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.868360e-05 ; 0.403604 -1.868360e-05 1.226300e-04 6.250263e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 162 - CG2_Lyso_17 N_Lyso_25 1 0.000000e+00 4.299555e-06 ; 0.357096 -4.299555e-06 3.156500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 206 - CG2_Lyso_17 CA_Lyso_25 1 5.889833e-03 2.566363e-05 ; 0.404144 3.379309e-01 9.605644e-01 6.439000e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 207 - CG2_Lyso_17 CB_Lyso_25 1 2.471621e-03 4.517970e-06 ; 0.349672 3.380340e-01 9.624913e-01 2.496625e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 208 - CG2_Lyso_17 CG_Lyso_25 1 2.918811e-03 6.303748e-06 ; 0.359528 3.378727e-01 9.594778e-01 2.500400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 209 - CG2_Lyso_17 CD1_Lyso_25 1 1.210230e-03 1.144824e-06 ; 0.313313 3.198431e-01 6.757325e-01 1.250800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 210 - CG2_Lyso_17 CD2_Lyso_25 1 1.210230e-03 1.144824e-06 ; 0.313313 3.198431e-01 6.757325e-01 1.250800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 211 - CG2_Lyso_17 CE1_Lyso_25 1 2.826361e-03 6.604352e-06 ; 0.364279 3.023884e-01 4.812480e-01 2.370000e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 212 - CG2_Lyso_17 CE2_Lyso_25 1 2.826361e-03 6.604352e-06 ; 0.364279 3.023884e-01 4.812480e-01 2.370000e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 213 - CG2_Lyso_17 CZ_Lyso_25 1 7.235330e-03 5.085379e-05 ; 0.437667 2.573555e-01 2.004773e-01 2.060200e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 214 - CG2_Lyso_17 OH_Lyso_25 1 0.000000e+00 2.981004e-06 ; 0.346362 -2.981004e-06 7.565250e-05 5.001650e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 141 215 - CG2_Lyso_17 C_Lyso_25 1 6.560203e-03 3.320594e-05 ; 0.414365 3.240103e-01 7.327681e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 216 - CG2_Lyso_17 N_Lyso_26 1 4.106447e-03 1.288276e-05 ; 0.382611 3.272378e-01 7.802308e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 218 - CG2_Lyso_17 CA_Lyso_26 1 1.393333e-02 1.452360e-04 ; 0.467380 3.341764e-01 8.929348e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 219 - CG2_Lyso_17 CB_Lyso_26 1 1.079506e-02 2.184712e-04 ; 0.522029 1.333510e-01 1.798228e-02 2.612425e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 220 - CG2_Lyso_17 C_Lyso_26 1 6.627561e-03 3.353477e-05 ; 0.414340 3.274554e-01 7.835385e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 223 - CG2_Lyso_17 O_Lyso_26 1 1.654937e-03 2.028631e-06 ; 0.327142 3.375204e-01 9.529279e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 224 - CG2_Lyso_17 N_Lyso_27 1 1.846702e-03 1.175420e-05 ; 0.430493 7.253383e-02 5.511150e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 225 - CG2_Lyso_17 CA_Lyso_27 1 1.756152e-02 2.933723e-04 ; 0.505603 2.628119e-01 2.229179e-01 2.259600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 226 - CG2_Lyso_17 CB_Lyso_27 1 1.483460e-02 1.799423e-04 ; 0.479339 3.057444e-01 5.137011e-01 4.760250e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 227 - CG2_Lyso_17 CG1_Lyso_27 1 3.985533e-03 2.186334e-05 ; 0.419957 1.816336e-01 4.598250e-02 2.501675e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 228 - CG2_Lyso_17 CD_Lyso_27 1 4.716801e-03 2.119425e-05 ; 0.406220 2.624322e-01 2.212778e-01 5.002200e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 230 - CG2_Lyso_17 CB_Lyso_33 1 1.121401e-02 1.463405e-04 ; 0.485215 2.148314e-01 8.768973e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 269 - CG2_Lyso_17 CG_Lyso_33 1 1.672861e-02 2.171313e-04 ; 0.484779 3.222086e-01 7.075401e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 270 - CG2_Lyso_17 CD1_Lyso_33 1 3.105136e-03 7.167841e-06 ; 0.363539 3.362891e-01 9.303826e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 271 - CG2_Lyso_17 CD2_Lyso_33 1 1.268051e-03 2.745984e-06 ; 0.359689 1.463913e-01 2.317237e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 272 - CG2_Lyso_17 CA_Lyso_39 1 1.708939e-02 3.232950e-04 ; 0.516193 2.258365e-01 1.086142e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 311 - CG2_Lyso_17 CB_Lyso_39 1 4.296264e-03 5.998119e-05 ; 0.490705 7.693197e-02 6.003225e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 312 - CG2_Lyso_17 CG_Lyso_39 1 1.444500e-02 1.577764e-04 ; 0.471036 3.306230e-01 8.333188e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 313 - CG2_Lyso_17 CD1_Lyso_39 1 1.912290e-03 2.709555e-06 ; 0.335138 3.374035e-01 9.507636e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 314 - CG2_Lyso_17 CD2_Lyso_39 1 1.466493e-03 2.654946e-06 ; 0.349110 2.025091e-01 6.900590e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 315 - CG2_Lyso_17 O_Lyso_39 1 0.000000e+00 2.515810e-06 ; 0.341499 -2.515810e-06 1.574000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 317 - CG2_Lyso_17 CA_Lyso_42 1 1.845200e-02 2.706508e-04 ; 0.494760 3.144977e-01 6.090209e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 332 - CG2_Lyso_17 CB_Lyso_42 1 4.359331e-03 1.410384e-05 ; 0.384580 3.368545e-01 9.406684e-01 2.497875e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 333 - CG2_Lyso_17 C_Lyso_42 1 5.241921e-03 4.521245e-05 ; 0.452857 1.519368e-01 2.581083e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 334 - CG2_Lyso_17 O_Lyso_42 1 0.000000e+00 1.618212e-06 ; 0.329170 -1.618212e-06 8.140125e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 335 - CG2_Lyso_17 N_Lyso_43 1 0.000000e+00 3.301130e-06 ; 0.349319 -3.301130e-06 3.502375e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 336 - CG2_Lyso_17 CA_Lyso_43 1 8.628144e-03 1.606838e-04 ; 0.514844 1.158251e-01 1.278905e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 337 - CG2_Lyso_17 CG_Lyso_43 1 3.645818e-03 1.829425e-05 ; 0.413765 1.816416e-01 4.598963e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 339 - CG2_Lyso_17 CD_Lyso_43 1 3.154887e-03 1.772812e-05 ; 0.421645 1.403605e-01 2.060819e-02 2.501650e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 340 - CG2_Lyso_17 CE_Lyso_43 1 1.688103e-03 5.827475e-06 ; 0.388759 1.222525e-01 1.449163e-02 2.501725e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 341 - CG2_Lyso_17 CA_Lyso_46 1 0.000000e+00 3.008026e-05 ; 0.419943 -3.008026e-05 2.298950e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 361 - CG2_Lyso_17 CB_Lyso_46 1 2.691328e-03 2.070709e-05 ; 0.444316 8.744884e-02 7.365460e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 362 - CG2_Lyso_17 CG_Lyso_46 1 2.782495e-03 2.035475e-05 ; 0.440594 9.509183e-02 8.545650e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 363 - CG2_Lyso_17 CD2_Lyso_46 1 1.011364e-03 1.664126e-06 ; 0.343595 1.536629e-01 2.669185e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 365 - CG2_Lyso_17 O_Lyso_55 1 0.000000e+00 1.551941e-06 ; 0.328024 -1.551941e-06 1.089310e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 435 - CG2_Lyso_17 N_Lyso_56 1 2.639922e-03 1.490469e-05 ; 0.421977 1.168959e-01 1.305813e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 436 - CG2_Lyso_17 CA_Lyso_56 1 1.160824e-03 1.653362e-06 ; 0.335429 2.037535e-01 7.069606e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 141 437 - CG2_Lyso_17 C_Lyso_56 1 1.858351e-03 4.946962e-06 ; 0.372279 1.745246e-01 4.004580e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 141 438 - CG2_Lyso_17 O_Lyso_56 1 7.078418e-04 7.163474e-07 ; 0.316858 1.748593e-01 4.030725e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 141 439 - CG2_Lyso_17 N_Lyso_57 1 0.000000e+00 3.976906e-06 ; 0.354782 -3.976906e-06 6.870000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 141 440 - CG2_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.582766e-05 ; 0.414642 -2.582766e-05 7.514825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 141 441 - CG2_Lyso_17 CG1_Lyso_57 1 0.000000e+00 1.371592e-05 ; 0.393341 -1.371592e-05 2.619750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 443 - CG2_Lyso_17 CG2_Lyso_57 1 0.000000e+00 1.465370e-05 ; 0.395514 -1.465370e-05 1.273500e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 141 444 - CD_Lyso_17 C_Lyso_17 1 0.000000e+00 6.726400e-05 ; 0.449071 -6.726400e-05 7.380588e-01 9.517769e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 143 - CD_Lyso_17 O_Lyso_17 1 0.000000e+00 8.629389e-06 ; 0.378441 -8.629389e-06 5.885237e-03 2.280160e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 144 - CD_Lyso_17 N_Lyso_18 1 0.000000e+00 1.626612e-05 ; 0.398970 -1.626612e-05 1.899144e-02 2.514969e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 145 - CD_Lyso_17 CA_Lyso_18 1 0.000000e+00 2.024718e-04 ; 0.492263 -2.024718e-04 9.570580e-03 1.627484e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 146 - CD_Lyso_17 C_Lyso_18 1 0.000000e+00 3.742983e-06 ; 0.352995 -3.742983e-06 4.018525e-04 3.571852e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 155 - CD_Lyso_17 O_Lyso_18 1 0.000000e+00 1.311090e-06 ; 0.323447 -1.311090e-06 5.798575e-04 4.334267e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 156 - CD_Lyso_17 CA_Lyso_25 1 6.375132e-03 6.262486e-05 ; 0.462782 1.622451e-01 3.153958e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 207 - CD_Lyso_17 CB_Lyso_25 1 4.383511e-03 2.018871e-05 ; 0.407894 2.379444e-01 1.374480e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 208 - CD_Lyso_17 CG_Lyso_25 1 2.357144e-03 8.481660e-06 ; 0.391456 1.637689e-01 3.248810e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 209 - CD_Lyso_17 CD1_Lyso_25 1 1.167579e-03 2.383823e-06 ; 0.356176 1.429680e-01 2.168004e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 210 - CD_Lyso_17 CD2_Lyso_25 1 1.167579e-03 2.383823e-06 ; 0.356176 1.429680e-01 2.168004e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 211 - CD_Lyso_17 CE1_Lyso_25 1 1.686757e-03 6.720493e-06 ; 0.398160 1.058385e-01 1.053176e-02 2.002700e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 212 - CD_Lyso_17 CE2_Lyso_25 1 1.686757e-03 6.720493e-06 ; 0.398160 1.058385e-01 1.053176e-02 2.002700e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 213 - CD_Lyso_17 OH_Lyso_25 1 0.000000e+00 2.929256e-06 ; 0.345857 -2.929256e-06 8.920000e-05 4.968475e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 142 215 - CD_Lyso_17 C_Lyso_25 1 1.478850e-03 6.823862e-06 ; 0.408023 8.012320e-02 6.387555e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 216 - CD_Lyso_17 O_Lyso_25 1 0.000000e+00 1.769904e-06 ; 0.331637 -1.769904e-06 4.178625e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 217 - CD_Lyso_17 CA_Lyso_26 1 4.742446e-03 5.859595e-05 ; 0.480814 9.595712e-02 8.690655e-03 2.501300e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 219 - CD_Lyso_17 CB_Lyso_26 1 0.000000e+00 3.513701e-05 ; 0.425416 -3.513701e-05 5.621750e-05 2.307550e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 220 - CD_Lyso_17 O_Lyso_26 1 7.163607e-04 1.378492e-06 ; 0.352678 9.306779e-02 8.215840e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 224 - CD_Lyso_17 N_Lyso_27 1 0.000000e+00 3.433026e-06 ; 0.350461 -3.433026e-06 2.548550e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 225 - CD_Lyso_17 CB_Lyso_27 1 1.826542e-02 3.046895e-04 ; 0.505481 2.737421e-01 2.757089e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 227 - CD_Lyso_17 CG1_Lyso_27 1 9.211516e-03 1.147155e-04 ; 0.481447 1.849184e-01 4.901540e-02 5.000575e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 228 - CD_Lyso_17 CG2_Lyso_27 1 0.000000e+00 9.415345e-06 ; 0.381200 -9.415345e-06 7.158925e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 229 - CD_Lyso_17 CD_Lyso_27 1 1.103797e-02 9.651540e-05 ; 0.453891 3.155892e-01 6.220853e-01 2.501525e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 230 - CD_Lyso_17 CA_Lyso_33 1 0.000000e+00 2.514617e-05 ; 0.413719 -2.514617e-05 9.085550e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 268 - CD_Lyso_17 CB_Lyso_33 1 8.973121e-03 9.322168e-05 ; 0.467120 2.159286e-01 8.958065e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 269 - CD_Lyso_17 CG_Lyso_33 1 1.348673e-02 1.376324e-04 ; 0.465732 3.303944e-01 8.296220e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 270 - CD_Lyso_17 CD1_Lyso_33 1 1.993752e-03 2.939513e-06 ; 0.337366 3.380703e-01 9.631718e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 271 - CD_Lyso_17 CD2_Lyso_33 1 1.341193e-03 2.540942e-06 ; 0.351763 1.769815e-01 4.200537e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 272 - CD_Lyso_17 CA_Lyso_39 1 1.632663e-02 2.967106e-04 ; 0.512751 2.245948e-01 1.060232e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 311 - CD_Lyso_17 CG_Lyso_39 1 1.353234e-02 1.385327e-04 ; 0.465976 3.304710e-01 8.308592e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 313 - CD_Lyso_17 CD1_Lyso_39 1 3.121341e-03 7.229757e-06 ; 0.363745 3.368983e-01 9.414684e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 314 - CD_Lyso_17 CD2_Lyso_39 1 2.047919e-03 5.625527e-06 ; 0.374233 1.863814e-01 5.042979e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 315 - CD_Lyso_17 O_Lyso_39 1 3.947318e-03 1.711669e-05 ; 0.403819 2.275750e-01 1.123487e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 317 - CD_Lyso_17 N_Lyso_42 1 0.000000e+00 4.593417e-06 ; 0.359069 -4.593417e-06 1.554500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 331 - CD_Lyso_17 CA_Lyso_42 1 8.157816e-03 4.899803e-05 ; 0.426351 3.395543e-01 9.913698e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 332 - CD_Lyso_17 CB_Lyso_42 1 3.447758e-03 8.750467e-06 ; 0.369331 3.396116e-01 9.924751e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 333 - CD_Lyso_17 C_Lyso_42 1 2.464458e-03 4.472264e-06 ; 0.349248 3.395122e-01 9.905592e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 334 - CD_Lyso_17 O_Lyso_42 1 2.056208e-03 3.186134e-06 ; 0.340173 3.317492e-01 8.517684e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 335 - CD_Lyso_17 N_Lyso_43 1 2.054522e-03 3.108776e-06 ; 0.338828 3.394470e-01 9.893052e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 336 - CD_Lyso_17 CA_Lyso_43 1 2.785874e-03 5.707781e-06 ; 0.356384 3.399348e-01 9.987329e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 337 - CD_Lyso_17 CB_Lyso_43 1 5.810879e-03 2.486954e-05 ; 0.402937 3.394346e-01 9.890649e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 338 - CD_Lyso_17 CG_Lyso_43 1 1.571609e-03 1.816866e-06 ; 0.323964 3.398647e-01 9.973729e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 339 - CD_Lyso_17 CD_Lyso_43 1 7.910254e-03 4.658295e-05 ; 0.424952 3.358102e-01 9.217577e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 340 - CD_Lyso_17 CE_Lyso_43 1 5.877310e-03 2.676281e-05 ; 0.407123 3.226751e-01 7.139879e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 341 - CD_Lyso_17 NZ_Lyso_43 1 2.174824e-03 1.641498e-05 ; 0.442897 7.203576e-02 5.458032e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 142 342 - CD_Lyso_17 C_Lyso_43 1 8.217659e-03 6.568370e-05 ; 0.447148 2.570269e-01 1.992005e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 343 - CD_Lyso_17 N_Lyso_46 1 0.000000e+00 4.274934e-06 ; 0.356925 -4.274934e-06 3.349500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 360 - CD_Lyso_17 CA_Lyso_46 1 1.936388e-02 3.265648e-04 ; 0.506403 2.870486e-01 3.571285e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 361 - CD_Lyso_17 CB_Lyso_46 1 5.453939e-03 2.195027e-05 ; 0.398830 3.387823e-01 9.765988e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 362 - CD_Lyso_17 CG_Lyso_46 1 9.332664e-03 6.423375e-05 ; 0.436140 3.389908e-01 9.805678e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 363 - CD_Lyso_17 CD1_Lyso_46 1 9.934355e-03 1.085677e-04 ; 0.471079 2.272577e-01 1.116578e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 364 - CD_Lyso_17 CD2_Lyso_46 1 2.227765e-03 3.653211e-06 ; 0.343400 3.396284e-01 9.928005e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 142 365 - CD_Lyso_17 CB_Lyso_54 1 0.000000e+00 3.062191e-05 ; 0.420568 -3.062191e-05 1.977025e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 423 - CD_Lyso_17 OG1_Lyso_54 1 0.000000e+00 2.518704e-06 ; 0.341532 -2.518704e-06 3.295675e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 142 424 - CD_Lyso_17 C_Lyso_55 1 6.350668e-03 5.213476e-05 ; 0.449143 1.933978e-01 5.780173e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 434 - CD_Lyso_17 N_Lyso_56 1 4.857413e-03 1.800683e-05 ; 0.393404 3.275765e-01 7.853868e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 436 - CD_Lyso_17 CA_Lyso_56 1 1.296747e-03 1.237378e-06 ; 0.313767 3.397414e-01 9.949837e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 142 437 - CD_Lyso_17 C_Lyso_56 1 5.180795e-03 1.990145e-05 ; 0.395744 3.371694e-01 9.464459e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 142 438 - CD_Lyso_17 O_Lyso_56 1 3.437076e-03 8.923461e-06 ; 0.370730 3.309672e-01 8.389154e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 142 439 - CD_Lyso_17 N_Lyso_57 1 0.000000e+00 2.914304e-06 ; 0.345709 -2.914304e-06 8.898025e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 142 440 - CD_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.836244e-05 ; 0.417890 -2.836244e-05 3.709500e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 142 441 - C_Lyso_17 CG_Lyso_18 1 0.000000e+00 6.333468e-06 ; 0.368811 -6.333468e-06 1.000000e+00 9.405394e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 148 - C_Lyso_17 CD1_Lyso_18 1 0.000000e+00 7.140625e-06 ; 0.372516 -7.140625e-06 4.999249e-01 4.926451e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 149 - C_Lyso_17 CD2_Lyso_18 1 0.000000e+00 7.140625e-06 ; 0.372516 -7.140625e-06 4.999249e-01 4.926451e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 150 - C_Lyso_17 CE1_Lyso_18 1 0.000000e+00 1.933004e-06 ; 0.334082 -1.933004e-06 9.761475e-04 7.745850e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 151 - C_Lyso_17 CE2_Lyso_18 1 0.000000e+00 1.933004e-06 ; 0.334082 -1.933004e-06 9.761475e-04 7.745850e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 152 - C_Lyso_17 O_Lyso_18 1 0.000000e+00 3.320118e-06 ; 0.349486 -3.320118e-06 9.999907e-01 8.990116e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 143 156 - C_Lyso_17 N_Lyso_19 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.730401e-01 9.438668e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 143 157 - C_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.149147e-03 7.528352e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 158 - C_Lyso_17 CE_Lyso_19 1 0.000000e+00 7.962439e-06 ; 0.375913 -7.962439e-06 6.852500e-06 1.337702e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 143 162 - C_Lyso_17 CA_Lyso_25 1 5.109187e-03 7.837176e-05 ; 0.498465 8.326913e-02 6.790505e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 207 - C_Lyso_17 CB_Lyso_25 1 0.000000e+00 8.143334e-06 ; 0.376617 -8.143334e-06 2.034550e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 143 208 - C_Lyso_17 CG_Lyso_25 1 0.000000e+00 4.502626e-06 ; 0.358472 -4.502626e-06 1.058750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 209 - C_Lyso_17 CD1_Lyso_25 1 4.369061e-03 2.404820e-05 ; 0.420193 1.984420e-01 6.375867e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 210 - C_Lyso_17 CD2_Lyso_25 1 4.369061e-03 2.404820e-05 ; 0.420193 1.984420e-01 6.375867e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 211 - C_Lyso_17 CE1_Lyso_25 1 2.104174e-03 1.042591e-05 ; 0.412894 1.061670e-01 1.059924e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 212 - C_Lyso_17 CE2_Lyso_25 1 2.104174e-03 1.042591e-05 ; 0.412894 1.061670e-01 1.059924e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 213 - C_Lyso_17 CZ_Lyso_25 1 0.000000e+00 4.812727e-06 ; 0.360467 -4.812727e-06 4.810000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 214 - C_Lyso_17 N_Lyso_26 1 0.000000e+00 1.981907e-06 ; 0.334778 -1.981907e-06 1.685475e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 143 218 - C_Lyso_17 CA_Lyso_26 1 1.411938e-02 2.123691e-04 ; 0.496836 2.346821e-01 1.289994e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 219 - C_Lyso_17 CB_Lyso_26 1 0.000000e+00 2.106353e-05 ; 0.407656 -2.106353e-05 2.323750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 220 - C_Lyso_17 C_Lyso_26 1 7.625031e-03 4.796936e-05 ; 0.429656 3.030116e-01 4.871161e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 143 223 - C_Lyso_17 O_Lyso_26 1 1.634375e-03 1.964237e-06 ; 0.326067 3.399769e-01 9.995514e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 143 224 - C_Lyso_17 CA_Lyso_27 1 1.618219e-02 2.289178e-04 ; 0.491783 2.859796e-01 3.497812e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 226 - C_Lyso_17 CB_Lyso_27 1 1.475211e-02 2.039624e-04 ; 0.489910 2.667461e-01 2.406408e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 227 - C_Lyso_17 CG1_Lyso_27 1 9.261188e-03 8.810937e-05 ; 0.460319 2.433612e-01 1.527155e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 143 228 - C_Lyso_17 CD_Lyso_27 1 7.612532e-03 4.890166e-05 ; 0.431154 2.962611e-01 4.271929e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 143 230 - C_Lyso_17 CD1_Lyso_33 1 0.000000e+00 7.391101e-06 ; 0.373588 -7.391101e-06 3.233000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 143 271 - C_Lyso_17 CG_Lyso_39 1 0.000000e+00 2.052519e-05 ; 0.406778 -2.052519e-05 3.052250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 143 313 - C_Lyso_17 CD1_Lyso_39 1 4.780392e-03 3.931348e-05 ; 0.449276 1.453200e-01 2.269465e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 143 314 - C_Lyso_17 CD2_Lyso_39 1 0.000000e+00 4.836860e-06 ; 0.360618 -4.836860e-06 1.151890e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 143 315 - O_Lyso_17 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 144 - O_Lyso_17 CB_Lyso_18 1 0.000000e+00 8.307681e-06 ; 0.377245 -8.307681e-06 9.999927e-01 9.999508e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 144 147 - O_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.199444e-02 3.578452e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 144 148 - O_Lyso_17 CD1_Lyso_18 1 0.000000e+00 2.579081e-06 ; 0.342207 -2.579081e-06 2.452555e-03 1.899002e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 144 149 - O_Lyso_17 CD2_Lyso_18 1 0.000000e+00 2.579081e-06 ; 0.342207 -2.579081e-06 2.452555e-03 1.899002e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 144 150 - O_Lyso_17 C_Lyso_18 1 0.000000e+00 1.509213e-05 ; 0.396487 -1.509213e-05 9.996199e-01 9.779177e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 144 155 - O_Lyso_17 O_Lyso_18 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.976456e-01 8.572361e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 144 156 - O_Lyso_17 N_Lyso_19 1 0.000000e+00 1.388542e-06 ; 0.324997 -1.388542e-06 1.732197e-03 5.921049e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 144 157 - O_Lyso_17 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 165 - O_Lyso_17 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 170 - O_Lyso_17 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 171 - O_Lyso_17 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 173 - O_Lyso_17 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 180 - O_Lyso_17 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 186 - O_Lyso_17 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 187 - O_Lyso_17 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 189 - O_Lyso_17 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 193 - O_Lyso_17 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 205 - O_Lyso_17 CZ_Lyso_25 1 0.000000e+00 2.123040e-06 ; 0.336703 -2.123040e-06 4.250000e-08 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 144 214 - O_Lyso_17 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 217 - O_Lyso_17 O_Lyso_26 1 8.156393e-03 5.262506e-05 ; 0.431468 3.160412e-01 6.275771e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 144 224 - O_Lyso_17 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 232 - O_Lyso_17 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 236 - O_Lyso_17 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 244 - O_Lyso_17 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 248 - O_Lyso_17 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 258 - O_Lyso_17 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 266 - O_Lyso_17 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 274 - O_Lyso_17 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 281 - O_Lyso_17 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 290 - O_Lyso_17 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 296 - O_Lyso_17 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 303 - O_Lyso_17 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 309 - O_Lyso_17 CG_Lyso_39 1 0.000000e+00 5.843284e-06 ; 0.366343 -5.843284e-06 9.131500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 144 313 - O_Lyso_17 CD1_Lyso_39 1 1.955402e-03 8.087908e-06 ; 0.400651 1.181887e-01 1.339057e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 144 314 - O_Lyso_17 CD2_Lyso_39 1 0.000000e+00 1.584601e-06 ; 0.328594 -1.584601e-06 9.436250e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 144 315 - O_Lyso_17 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 317 - O_Lyso_17 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 322 - O_Lyso_17 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 325 - O_Lyso_17 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 330 - O_Lyso_17 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 335 - O_Lyso_17 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 344 - O_Lyso_17 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 350 - O_Lyso_17 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 356 - O_Lyso_17 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 357 - O_Lyso_17 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 359 - O_Lyso_17 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 367 - O_Lyso_17 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 372 - O_Lyso_17 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 373 - O_Lyso_17 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 375 - O_Lyso_17 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 384 - O_Lyso_17 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 389 - O_Lyso_17 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 397 - O_Lyso_17 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 401 - O_Lyso_17 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 412 - O_Lyso_17 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 417 - O_Lyso_17 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 420 - O_Lyso_17 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 427 - O_Lyso_17 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 432 - O_Lyso_17 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 435 - O_Lyso_17 O_Lyso_56 1 0.000000e+00 3.035035e-06 ; 0.346881 -3.035035e-06 1.244977e-03 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 144 439 - O_Lyso_17 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 446 - O_Lyso_17 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 454 - O_Lyso_17 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 461 - O_Lyso_17 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 470 - O_Lyso_17 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 475 - O_Lyso_17 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 476 - O_Lyso_17 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 478 - O_Lyso_17 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 484 - O_Lyso_17 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 485 - O_Lyso_17 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 487 - O_Lyso_17 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 492 - O_Lyso_17 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 498 - O_Lyso_17 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 499 - O_Lyso_17 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 501 - O_Lyso_17 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 510 - O_Lyso_17 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 518 - O_Lyso_17 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 529 - O_Lyso_17 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 534 - O_Lyso_17 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 537 - O_Lyso_17 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 543 - O_Lyso_17 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 546 - O_Lyso_17 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 551 - O_Lyso_17 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 552 - O_Lyso_17 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 554 - O_Lyso_17 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 561 - O_Lyso_17 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 566 - O_Lyso_17 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 567 - O_Lyso_17 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 569 - O_Lyso_17 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 574 - O_Lyso_17 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 579 - O_Lyso_17 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 586 - O_Lyso_17 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 597 - O_Lyso_17 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 601 - O_Lyso_17 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 609 - O_Lyso_17 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 617 - O_Lyso_17 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 628 - O_Lyso_17 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 633 - O_Lyso_17 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 636 - O_Lyso_17 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 641 - O_Lyso_17 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 650 - O_Lyso_17 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 658 - O_Lyso_17 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 667 - O_Lyso_17 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 674 - O_Lyso_17 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 681 - O_Lyso_17 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 693 - O_Lyso_17 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 698 - O_Lyso_17 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 699 - O_Lyso_17 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 701 - O_Lyso_17 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 707 - O_Lyso_17 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 715 - O_Lyso_17 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 720 - O_Lyso_17 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 721 - O_Lyso_17 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 723 - O_Lyso_17 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 728 - O_Lyso_17 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 735 - O_Lyso_17 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 746 - O_Lyso_17 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 757 - O_Lyso_17 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 762 - O_Lyso_17 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 767 - O_Lyso_17 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 772 - O_Lyso_17 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 780 - O_Lyso_17 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 785 - O_Lyso_17 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 788 - O_Lyso_17 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 796 - O_Lyso_17 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 803 - O_Lyso_17 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 814 - O_Lyso_17 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 820 - O_Lyso_17 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 823 - O_Lyso_17 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 831 - O_Lyso_17 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 835 - O_Lyso_17 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 841 - O_Lyso_17 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 842 - O_Lyso_17 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 844 - O_Lyso_17 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 851 - O_Lyso_17 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 855 - O_Lyso_17 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 862 - O_Lyso_17 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 867 - O_Lyso_17 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 871 - O_Lyso_17 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 882 - O_Lyso_17 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 889 - O_Lyso_17 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 894 - O_Lyso_17 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 897 - O_Lyso_17 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 903 - O_Lyso_17 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 911 - O_Lyso_17 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 922 - O_Lyso_17 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 930 - O_Lyso_17 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 938 - O_Lyso_17 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 944 - O_Lyso_17 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 947 - O_Lyso_17 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 953 - O_Lyso_17 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 956 - O_Lyso_17 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 965 - O_Lyso_17 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 976 - O_Lyso_17 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 990 - O_Lyso_17 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 995 - O_Lyso_17 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 996 - O_Lyso_17 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 998 - O_Lyso_17 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1004 - O_Lyso_17 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1005 - O_Lyso_17 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1007 - O_Lyso_17 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1012 - O_Lyso_17 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1017 - O_Lyso_17 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1024 - O_Lyso_17 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1029 - O_Lyso_17 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1032 - O_Lyso_17 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1040 - O_Lyso_17 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1045 - O_Lyso_17 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1054 - O_Lyso_17 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1060 - O_Lyso_17 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1071 - O_Lyso_17 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1085 - O_Lyso_17 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1097 - O_Lyso_17 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1102 - O_Lyso_17 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1105 - O_Lyso_17 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1111 - O_Lyso_17 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1114 - O_Lyso_17 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1121 - O_Lyso_17 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1128 - O_Lyso_17 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1133 - O_Lyso_17 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1136 - O_Lyso_17 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1147 - O_Lyso_17 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1152 - O_Lyso_17 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1161 - O_Lyso_17 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1172 - O_Lyso_17 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1179 - O_Lyso_17 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1187 - O_Lyso_17 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1194 - O_Lyso_17 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1201 - O_Lyso_17 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1206 - O_Lyso_17 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1217 - O_Lyso_17 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1224 - O_Lyso_17 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1228 - O_Lyso_17 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1235 - O_Lyso_17 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1249 - O_Lyso_17 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1254 - O_Lyso_17 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1255 - O_Lyso_17 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1257 - O_Lyso_17 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1262 - O_Lyso_17 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 144 1274 - O_Lyso_17 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1283 - O_Lyso_17 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 144 1284 - N_Lyso_18 CD1_Lyso_18 1 0.000000e+00 2.270870e-06 ; 0.338597 -2.270870e-06 9.987221e-01 8.225259e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 149 - N_Lyso_18 CD2_Lyso_18 1 0.000000e+00 2.270870e-06 ; 0.338597 -2.270870e-06 9.987221e-01 8.225259e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 150 - N_Lyso_18 CE1_Lyso_18 1 0.000000e+00 2.370775e-06 ; 0.339814 -2.370775e-06 4.267683e-01 2.431596e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 151 - N_Lyso_18 CE2_Lyso_18 1 0.000000e+00 2.370775e-06 ; 0.339814 -2.370775e-06 4.267683e-01 2.431596e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 152 - N_Lyso_18 CZ_Lyso_18 1 0.000000e+00 1.868896e-06 ; 0.333144 -1.868896e-06 7.770000e-06 1.895873e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 153 - N_Lyso_18 CA_Lyso_19 1 0.000000e+00 2.184158e-05 ; 0.408890 -2.184158e-05 1.000000e+00 9.999250e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 158 - N_Lyso_18 CB_Lyso_19 1 0.000000e+00 6.834264e-06 ; 0.371157 -6.834264e-06 1.545000e-06 2.084742e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 145 159 - N_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.867709e-06 ; 0.353960 -3.867709e-06 1.953300e-04 1.096152e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 145 160 - N_Lyso_18 CE_Lyso_19 1 0.000000e+00 6.234978e-06 ; 0.368329 -6.234978e-06 1.883750e-05 1.878112e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 145 162 - N_Lyso_18 CA_Lyso_25 1 1.198822e-02 1.294867e-04 ; 0.470159 2.774754e-01 2.964683e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 207 - N_Lyso_18 CG_Lyso_25 1 0.000000e+00 3.157264e-06 ; 0.348024 -3.157264e-06 9.750000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 209 - N_Lyso_18 CD1_Lyso_25 1 3.125040e-03 1.244699e-05 ; 0.398139 1.961493e-01 6.097863e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 210 - N_Lyso_18 CD2_Lyso_25 1 3.125040e-03 1.244699e-05 ; 0.398139 1.961493e-01 6.097863e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 211 - N_Lyso_18 C_Lyso_25 1 0.000000e+00 2.782765e-06 ; 0.344381 -2.782765e-06 5.035000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 216 - N_Lyso_18 N_Lyso_26 1 4.103774e-03 1.407430e-05 ; 0.388336 2.991439e-01 4.518236e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 145 218 - N_Lyso_18 CA_Lyso_26 1 9.030326e-03 5.999102e-05 ; 0.433575 3.398292e-01 9.966835e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 219 - N_Lyso_18 CB_Lyso_26 1 1.148708e-02 1.139614e-04 ; 0.463544 2.894687e-01 3.743362e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 220 - N_Lyso_18 OG1_Lyso_26 1 1.430656e-03 4.345956e-06 ; 0.380562 1.177403e-01 1.327431e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 145 221 - N_Lyso_18 CG2_Lyso_26 1 2.026707e-03 1.219601e-05 ; 0.426486 8.419849e-02 6.914337e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 145 222 - N_Lyso_18 C_Lyso_26 1 3.170894e-03 7.394430e-06 ; 0.364156 3.399373e-01 9.987807e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 145 223 - N_Lyso_18 O_Lyso_26 1 3.797922e-04 1.060604e-07 ; 0.255663 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 145 224 - N_Lyso_18 N_Lyso_27 1 0.000000e+00 1.110721e-06 ; 0.319007 -1.110721e-06 2.271950e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 145 225 - N_Lyso_18 CA_Lyso_27 1 1.212314e-02 1.117669e-04 ; 0.457913 3.287434e-01 8.034104e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 226 - N_Lyso_18 CB_Lyso_27 1 1.064791e-02 1.153030e-04 ; 0.470359 2.458264e-01 1.602144e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 145 227 - N_Lyso_18 CG1_Lyso_27 1 3.780713e-03 2.900319e-05 ; 0.444098 1.232088e-01 1.476363e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 145 228 - N_Lyso_18 CD_Lyso_27 1 5.511694e-03 3.281812e-05 ; 0.425734 2.314177e-01 1.210653e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 145 230 - N_Lyso_18 CD1_Lyso_33 1 0.000000e+00 4.313387e-06 ; 0.357192 -4.313387e-06 3.053000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 145 271 - N_Lyso_18 CD1_Lyso_39 1 0.000000e+00 4.065221e-06 ; 0.355432 -4.065221e-06 5.552750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 145 314 - CA_Lyso_18 CE1_Lyso_18 1 0.000000e+00 2.450933e-05 ; 0.412836 -2.450933e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 151 - CA_Lyso_18 CE2_Lyso_18 1 0.000000e+00 2.450933e-05 ; 0.412836 -2.450933e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 152 - CA_Lyso_18 CZ_Lyso_18 1 0.000000e+00 1.812109e-05 ; 0.402577 -1.812109e-05 9.998716e-01 9.995991e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 153 - CA_Lyso_18 CB_Lyso_19 1 0.000000e+00 4.111623e-05 ; 0.431024 -4.111623e-05 1.000000e+00 9.999962e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 159 - CA_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.119251e-05 ; 0.421215 -3.119251e-05 9.728749e-01 8.637160e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 160 - CA_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.120998e-04 ; 0.468598 -1.120998e-04 1.860878e-01 2.977876e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 161 - CA_Lyso_18 CE_Lyso_19 1 0.000000e+00 1.318527e-04 ; 0.474979 -1.318527e-04 1.448026e-02 7.182127e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 162 - CA_Lyso_18 NZ_Lyso_19 1 0.000000e+00 9.368011e-06 ; 0.381040 -9.368011e-06 4.946875e-04 2.879289e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 146 163 - CA_Lyso_18 C_Lyso_19 1 0.000000e+00 1.359412e-05 ; 0.393048 -1.359412e-05 1.000000e+00 9.999943e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 164 - CA_Lyso_18 O_Lyso_19 1 0.000000e+00 7.871203e-06 ; 0.375552 -7.871203e-06 9.511617e-01 7.156452e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 146 165 - CA_Lyso_18 N_Lyso_20 1 0.000000e+00 4.658468e-05 ; 0.435532 -4.658468e-05 1.806100e-01 4.106899e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 146 166 - CA_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.962750e-04 ; 0.520595 -3.962750e-04 1.131038e-01 3.844845e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 167 - CA_Lyso_18 CB_Lyso_20 1 0.000000e+00 3.321565e-05 ; 0.423427 -3.321565e-05 1.436550e-04 8.284724e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 168 - CA_Lyso_18 O_Lyso_24 1 0.000000e+00 5.484559e-06 ; 0.364414 -5.484559e-06 1.616325e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 146 205 - CA_Lyso_18 CA_Lyso_25 1 2.137513e-02 3.359549e-04 ; 0.500490 3.399980e-01 9.999617e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 207 - CA_Lyso_18 CB_Lyso_25 1 2.544166e-02 5.596693e-04 ; 0.529335 2.891341e-01 3.719089e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 208 - CA_Lyso_18 CG_Lyso_25 1 8.183295e-03 1.182949e-04 ; 0.493560 1.415240e-01 2.107978e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 209 - CA_Lyso_18 CD1_Lyso_25 1 9.098643e-03 6.918954e-05 ; 0.443449 2.991251e-01 4.516589e-01 9.364500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 210 - CA_Lyso_18 CD2_Lyso_25 1 9.098643e-03 6.918954e-05 ; 0.443449 2.991251e-01 4.516589e-01 9.364500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 211 - CA_Lyso_18 CE1_Lyso_25 1 1.016119e-02 9.999417e-05 ; 0.462919 2.581397e-01 2.035577e-01 1.912975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 212 - CA_Lyso_18 CE2_Lyso_25 1 1.016119e-02 9.999417e-05 ; 0.462919 2.581397e-01 2.035577e-01 1.912975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 213 - CA_Lyso_18 CZ_Lyso_25 1 0.000000e+00 1.389513e-05 ; 0.393766 -1.389513e-05 8.773650e-04 1.760125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 214 - CA_Lyso_18 C_Lyso_25 1 1.498085e-02 2.289137e-04 ; 0.498145 2.450987e-01 1.579635e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 216 - CA_Lyso_18 N_Lyso_26 1 8.697288e-03 5.562175e-05 ; 0.430834 3.399876e-01 9.997583e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 146 218 - CA_Lyso_18 CA_Lyso_26 1 1.559146e-02 1.787453e-04 ; 0.474852 3.399999e-01 9.999989e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 219 - CA_Lyso_18 CB_Lyso_26 1 1.904039e-02 2.665784e-04 ; 0.490936 3.399904e-01 9.998126e-01 2.498825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 220 - CA_Lyso_18 OG1_Lyso_26 1 5.845482e-03 2.714750e-05 ; 0.408462 3.146668e-01 6.110273e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 146 221 - CA_Lyso_18 CG2_Lyso_26 1 3.745801e-03 2.429244e-05 ; 0.431838 1.443971e-01 2.229096e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 146 222 - CA_Lyso_18 C_Lyso_26 1 8.963808e-03 5.908080e-05 ; 0.433004 3.399999e-01 9.999971e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 146 223 - CA_Lyso_18 O_Lyso_26 1 2.155112e-03 3.415080e-06 ; 0.341446 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 146 224 - CA_Lyso_18 CA_Lyso_27 1 3.639590e-02 9.876793e-04 ; 0.548185 3.352965e-01 9.125959e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 226 - CA_Lyso_18 CB_Lyso_27 1 2.701942e-02 9.228410e-04 ; 0.569607 1.977721e-01 6.293356e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 227 - CA_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.334386e-05 ; 0.423563 -3.334386e-05 9.785550e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 146 228 - CA_Lyso_18 CD_Lyso_27 1 1.055978e-02 2.117194e-04 ; 0.521216 1.316708e-01 1.740424e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 146 230 - CA_Lyso_18 CD1_Lyso_33 1 0.000000e+00 6.533708e-05 ; 0.447985 -6.533708e-05 1.250000e-08 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 146 271 - CA_Lyso_18 CG_Lyso_39 1 0.000000e+00 1.072367e-04 ; 0.466869 -1.072367e-04 2.009500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 146 313 - CA_Lyso_18 CD1_Lyso_39 1 0.000000e+00 2.547133e-05 ; 0.414163 -2.547133e-05 8.298900e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 146 314 - CA_Lyso_18 CD2_Lyso_39 1 0.000000e+00 3.272220e-05 ; 0.422899 -3.272220e-05 1.101450e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 146 315 - CB_Lyso_18 CZ_Lyso_18 1 0.000000e+00 6.994986e-06 ; 0.371877 -6.994986e-06 1.000000e+00 9.999882e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 153 - CB_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.523413e-05 ; 0.396797 -1.523413e-05 9.999981e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 158 - CB_Lyso_18 CB_Lyso_19 1 0.000000e+00 2.174009e-05 ; 0.408732 -2.174009e-05 9.559464e-01 5.166256e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 159 - CB_Lyso_18 CG_Lyso_19 1 0.000000e+00 1.081753e-04 ; 0.467208 -1.081753e-04 8.962036e-02 1.504467e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 160 - CB_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.527690e-05 ; 0.396889 -1.527690e-05 8.632750e-05 2.900828e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 161 - CB_Lyso_18 CE_Lyso_19 1 0.000000e+00 1.532846e-05 ; 0.397001 -1.532846e-05 5.001750e-05 1.383809e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 162 - CB_Lyso_18 C_Lyso_19 1 0.000000e+00 3.526961e-06 ; 0.351250 -3.526961e-06 9.990416e-01 5.624417e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 164 - CB_Lyso_18 O_Lyso_19 1 0.000000e+00 2.936036e-06 ; 0.345924 -2.936036e-06 8.436209e-01 2.340791e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 147 165 - CB_Lyso_18 N_Lyso_20 1 0.000000e+00 3.654154e-05 ; 0.426808 -3.654154e-05 1.611950e-02 9.358815e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 147 166 - CB_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.628176e-04 ; 0.483402 -1.628176e-04 5.763493e-02 1.215875e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 167 - CB_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.461260e-05 ; 0.395422 -1.461260e-05 4.278925e-04 5.255746e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 168 - CB_Lyso_18 CA_Lyso_25 1 0.000000e+00 5.209283e-05 ; 0.439607 -5.209283e-05 1.988000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 207 - CB_Lyso_18 CD1_Lyso_25 1 0.000000e+00 1.061221e-05 ; 0.385020 -1.061221e-05 1.546250e-05 3.058000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 210 - CB_Lyso_18 CD2_Lyso_25 1 0.000000e+00 1.061221e-05 ; 0.385020 -1.061221e-05 1.546250e-05 3.058000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 211 - CB_Lyso_18 CE1_Lyso_25 1 0.000000e+00 1.288969e-05 ; 0.391309 -1.288969e-05 1.435000e-06 6.277750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 212 - CB_Lyso_18 CE2_Lyso_25 1 0.000000e+00 1.288969e-05 ; 0.391309 -1.288969e-05 1.435000e-06 6.277750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 213 - CB_Lyso_18 N_Lyso_26 1 0.000000e+00 5.009855e-06 ; 0.361675 -5.009855e-06 1.221550e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 147 218 - CB_Lyso_18 CA_Lyso_26 1 2.504022e-02 4.661744e-04 ; 0.514816 3.362543e-01 9.297526e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 219 - CB_Lyso_18 CB_Lyso_26 1 2.056970e-02 3.187000e-04 ; 0.499297 3.319051e-01 8.543558e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 220 - CB_Lyso_18 OG1_Lyso_26 1 5.296982e-03 2.362138e-05 ; 0.405707 2.969558e-01 4.330032e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 147 221 - CB_Lyso_18 CG2_Lyso_26 1 3.505126e-03 2.307848e-05 ; 0.432930 1.330884e-01 1.789069e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 147 222 - CB_Lyso_18 C_Lyso_26 1 1.182080e-02 1.089897e-04 ; 0.457920 3.205150e-01 6.846192e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 147 223 - CB_Lyso_18 O_Lyso_26 1 4.293897e-03 1.359343e-05 ; 0.383189 3.390893e-01 9.824465e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 147 224 - CB_Lyso_18 CA_Lyso_27 1 2.564286e-02 5.616787e-04 ; 0.528957 2.926745e-01 3.984147e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 226 - CB_Lyso_18 CB_Lyso_27 1 0.000000e+00 4.043693e-05 ; 0.430426 -4.043693e-05 2.240825e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 147 227 - CB_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.741614e-05 ; 0.427650 -3.741614e-05 1.100000e-07 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 147 228 - CB_Lyso_18 CD_Lyso_27 1 0.000000e+00 1.342950e-05 ; 0.392649 -1.342950e-05 4.494725e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 147 230 - CG_Lyso_18 OH_Lyso_18 1 0.000000e+00 1.323041e-06 ; 0.323691 -1.323041e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 148 154 - CG_Lyso_18 O_Lyso_18 1 0.000000e+00 2.704036e-06 ; 0.343559 -2.704036e-06 1.000000e+00 6.993607e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 148 156 - CG_Lyso_18 N_Lyso_19 1 0.000000e+00 1.430772e-06 ; 0.325810 -1.430772e-06 9.999970e-01 8.500303e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 148 157 - CG_Lyso_18 CA_Lyso_19 1 0.000000e+00 6.696953e-06 ; 0.370530 -6.696953e-06 9.999839e-01 4.990461e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 148 158 - CG_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.975670e-06 ; 0.367028 -5.975670e-06 1.595900e-04 4.642194e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 148 159 - CG_Lyso_18 C_Lyso_19 1 1.816382e-03 7.900459e-06 ; 0.404024 1.044003e-01 9.526162e-01 1.250993e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 148 164 - CG_Lyso_18 O_Lyso_19 1 1.014286e-03 3.076159e-06 ; 0.380459 8.360877e-02 5.506118e-01 1.083347e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 148 165 - CG_Lyso_18 N_Lyso_20 1 1.356601e-03 6.361648e-06 ; 0.409122 7.232272e-02 2.828379e-02 6.930597e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 148 166 - CG_Lyso_18 CA_Lyso_20 1 5.294889e-03 6.942741e-05 ; 0.485600 1.009538e-01 1.298328e-01 1.823170e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 148 167 - CG_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.580783e-06 ; 0.328528 -1.580783e-06 3.539650e-03 1.054088e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 148 168 - CG_Lyso_18 CA_Lyso_26 1 1.055907e-02 8.201871e-05 ; 0.445022 3.398430e-01 9.969518e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 148 219 - CG_Lyso_18 CB_Lyso_26 1 6.024636e-03 2.669259e-05 ; 0.405269 3.399468e-01 9.989659e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 148 220 - CG_Lyso_18 OG1_Lyso_26 1 1.184252e-03 1.102876e-06 ; 0.312498 3.179083e-01 6.507814e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 148 221 - CG_Lyso_18 CG2_Lyso_26 1 3.656621e-03 1.228708e-05 ; 0.387015 2.720515e-01 2.667922e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 148 222 - CG_Lyso_18 C_Lyso_26 1 4.946711e-03 1.802639e-05 ; 0.392282 3.393628e-01 9.876858e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 148 223 - CG_Lyso_18 O_Lyso_26 1 1.734099e-03 2.213884e-06 ; 0.329367 3.395730e-01 9.917319e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 148 224 - CG_Lyso_18 N_Lyso_27 1 3.419566e-03 1.692618e-05 ; 0.412824 1.727121e-01 3.865898e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 148 225 - CG_Lyso_18 CA_Lyso_27 1 1.332406e-02 1.318887e-04 ; 0.463371 3.365156e-01 9.344883e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 148 226 - CG_Lyso_18 CG1_Lyso_27 1 0.000000e+00 1.209479e-05 ; 0.389239 -1.209479e-05 3.290000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 148 228 - CG_Lyso_18 CD_Lyso_27 1 0.000000e+00 5.456491e-06 ; 0.364258 -5.456491e-06 4.841275e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 148 230 - CG_Lyso_18 C_Lyso_27 1 0.000000e+00 4.640105e-06 ; 0.359372 -4.640105e-06 7.462500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 148 231 - CD1_Lyso_18 C_Lyso_18 1 0.000000e+00 3.310136e-06 ; 0.349398 -3.310136e-06 1.000000e+00 9.064765e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 155 - CD1_Lyso_18 O_Lyso_18 1 0.000000e+00 1.150414e-05 ; 0.387619 -1.150414e-05 8.266933e-01 2.876340e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 149 156 - CD1_Lyso_18 N_Lyso_19 1 0.000000e+00 1.857711e-06 ; 0.332977 -1.857711e-06 7.218131e-01 3.965977e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 149 157 - CD1_Lyso_18 CA_Lyso_19 1 0.000000e+00 4.509664e-06 ; 0.358519 -4.509664e-06 6.983983e-01 3.165655e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 158 - CD1_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.848501e-05 ; 0.443868 -5.848501e-05 2.974213e-02 5.055477e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 149 159 - CD1_Lyso_18 C_Lyso_19 1 3.921591e-04 5.084950e-07 ; 0.330221 7.560979e-02 4.998133e-01 1.148898e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 164 - CD1_Lyso_18 O_Lyso_19 1 2.161594e-04 1.509806e-07 ; 0.297868 7.736908e-02 4.944491e-01 1.098343e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 149 165 - CD1_Lyso_18 N_Lyso_20 1 1.339529e-03 2.971576e-06 ; 0.361137 1.509585e-01 3.875692e-01 2.058266e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 149 166 - CD1_Lyso_18 CA_Lyso_20 1 2.193950e-03 1.053430e-05 ; 0.410736 1.142320e-01 4.698909e-01 5.096892e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 167 - CD1_Lyso_18 CB_Lyso_20 1 2.166120e-03 1.161327e-05 ; 0.418355 1.010068e-01 1.384628e-01 1.942355e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 149 168 - CD1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.111199e-06 ; 0.319019 -1.111199e-06 4.512742e-03 1.902260e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 169 - CD1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.130586e-06 ; 0.319479 -1.130586e-06 3.818225e-04 1.463267e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 149 170 - CD1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.130586e-06 ; 0.319479 -1.130586e-06 3.818225e-04 1.463267e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 149 171 - CD1_Lyso_18 C_Lyso_20 1 0.000000e+00 4.290351e-06 ; 0.357032 -4.290351e-06 4.603250e-05 3.407297e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 172 - CD1_Lyso_18 N_Lyso_26 1 2.497758e-03 1.286789e-05 ; 0.415585 1.212086e-01 1.420044e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 149 218 - CD1_Lyso_18 CA_Lyso_26 1 7.382006e-03 4.046952e-05 ; 0.419913 3.366361e-01 9.366815e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 219 - CD1_Lyso_18 CB_Lyso_26 1 4.046112e-03 1.203975e-05 ; 0.379254 3.399368e-01 9.987726e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 220 - CD1_Lyso_18 OG1_Lyso_26 1 8.009529e-04 5.021910e-07 ; 0.292557 3.193633e-01 6.694572e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 149 221 - CD1_Lyso_18 CG2_Lyso_26 1 2.743513e-03 6.583597e-06 ; 0.365897 2.858187e-01 3.486888e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 149 222 - CD1_Lyso_18 C_Lyso_26 1 1.674827e-03 2.200907e-06 ; 0.330957 3.186239e-01 6.598999e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 223 - CD1_Lyso_18 O_Lyso_26 1 6.003522e-04 2.872644e-07 ; 0.279670 3.136682e-01 5.992770e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 149 224 - CD1_Lyso_18 N_Lyso_27 1 2.485698e-03 5.081249e-06 ; 0.356249 3.039950e-01 4.965199e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 149 225 - CD1_Lyso_18 CA_Lyso_27 1 2.382799e-03 4.600736e-06 ; 0.352877 3.085231e-01 5.422214e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 226 - CD1_Lyso_18 CB_Lyso_27 1 1.100995e-02 1.013667e-04 ; 0.457810 2.989617e-01 4.502264e-01 5.094000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 149 227 - CD1_Lyso_18 CG1_Lyso_27 1 8.117051e-03 6.652464e-05 ; 0.449018 2.476019e-01 1.658427e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 149 228 - CD1_Lyso_18 CD_Lyso_27 1 5.650913e-03 3.377231e-05 ; 0.425997 2.363831e-01 1.333378e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 149 230 - CD1_Lyso_18 C_Lyso_27 1 4.743195e-03 1.862882e-05 ; 0.397209 3.019233e-01 4.769158e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 231 - CD1_Lyso_18 N_Lyso_28 1 4.447055e-03 1.926991e-05 ; 0.403770 2.565697e-01 1.974374e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 149 233 - CD1_Lyso_18 CA_Lyso_28 1 3.794522e-03 4.014123e-05 ; 0.468532 8.967337e-02 7.691057e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 149 234 - CD1_Lyso_18 C_Lyso_28 1 0.000000e+00 3.254752e-06 ; 0.348907 -3.254752e-06 2.533025e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 149 235 - CD1_Lyso_18 O_Lyso_28 1 1.141121e-03 4.228736e-06 ; 0.393381 7.698265e-02 6.009145e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 149 236 - CD1_Lyso_18 CA_Lyso_30 1 0.000000e+00 9.334540e-06 ; 0.380926 -9.334540e-06 5.867750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 149 246 - CD2_Lyso_18 C_Lyso_18 1 0.000000e+00 3.310136e-06 ; 0.349398 -3.310136e-06 1.000000e+00 9.064765e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 155 - CD2_Lyso_18 O_Lyso_18 1 0.000000e+00 1.150414e-05 ; 0.387619 -1.150414e-05 8.266933e-01 2.876340e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 150 156 - CD2_Lyso_18 N_Lyso_19 1 0.000000e+00 1.857711e-06 ; 0.332977 -1.857711e-06 7.218131e-01 3.965977e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 150 157 - CD2_Lyso_18 CA_Lyso_19 1 0.000000e+00 4.509664e-06 ; 0.358519 -4.509664e-06 6.983983e-01 3.165655e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 158 - CD2_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.848501e-05 ; 0.443868 -5.848501e-05 2.974213e-02 5.055477e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 150 159 - CD2_Lyso_18 C_Lyso_19 1 3.921591e-04 5.084950e-07 ; 0.330221 7.560979e-02 4.998133e-01 1.148898e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 164 - CD2_Lyso_18 O_Lyso_19 1 2.161594e-04 1.509806e-07 ; 0.297868 7.736908e-02 4.944491e-01 1.098343e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 150 165 - CD2_Lyso_18 N_Lyso_20 1 1.339529e-03 2.971576e-06 ; 0.361137 1.509585e-01 3.875692e-01 2.058266e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 150 166 - CD2_Lyso_18 CA_Lyso_20 1 2.193950e-03 1.053430e-05 ; 0.410736 1.142320e-01 4.698909e-01 5.096892e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 167 - CD2_Lyso_18 CB_Lyso_20 1 2.166120e-03 1.161327e-05 ; 0.418355 1.010068e-01 1.384628e-01 1.942355e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 150 168 - CD2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.111199e-06 ; 0.319019 -1.111199e-06 4.512742e-03 1.902260e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 169 - CD2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.130586e-06 ; 0.319479 -1.130586e-06 3.818225e-04 1.463267e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 150 170 - CD2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.130586e-06 ; 0.319479 -1.130586e-06 3.818225e-04 1.463267e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 150 171 - CD2_Lyso_18 C_Lyso_20 1 0.000000e+00 4.290351e-06 ; 0.357032 -4.290351e-06 4.603250e-05 3.407297e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 172 - CD2_Lyso_18 N_Lyso_26 1 2.497758e-03 1.286789e-05 ; 0.415585 1.212086e-01 1.420044e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 150 218 - CD2_Lyso_18 CA_Lyso_26 1 7.382006e-03 4.046952e-05 ; 0.419913 3.366361e-01 9.366815e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 219 - CD2_Lyso_18 CB_Lyso_26 1 4.046112e-03 1.203975e-05 ; 0.379254 3.399368e-01 9.987726e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 220 - CD2_Lyso_18 OG1_Lyso_26 1 8.009529e-04 5.021910e-07 ; 0.292557 3.193633e-01 6.694572e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 150 221 - CD2_Lyso_18 CG2_Lyso_26 1 2.743513e-03 6.583597e-06 ; 0.365897 2.858187e-01 3.486888e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 150 222 - CD2_Lyso_18 C_Lyso_26 1 1.674827e-03 2.200907e-06 ; 0.330957 3.186239e-01 6.598999e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 223 - CD2_Lyso_18 O_Lyso_26 1 6.003522e-04 2.872644e-07 ; 0.279670 3.136682e-01 5.992770e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 150 224 - CD2_Lyso_18 N_Lyso_27 1 2.485698e-03 5.081249e-06 ; 0.356249 3.039950e-01 4.965199e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 150 225 - CD2_Lyso_18 CA_Lyso_27 1 2.382799e-03 4.600736e-06 ; 0.352877 3.085231e-01 5.422214e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 226 - CD2_Lyso_18 CB_Lyso_27 1 1.100995e-02 1.013667e-04 ; 0.457810 2.989617e-01 4.502264e-01 5.094000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 150 227 - CD2_Lyso_18 CG1_Lyso_27 1 8.117051e-03 6.652464e-05 ; 0.449018 2.476019e-01 1.658427e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 150 228 - CD2_Lyso_18 CD_Lyso_27 1 5.650913e-03 3.377231e-05 ; 0.425997 2.363831e-01 1.333378e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 150 230 - CD2_Lyso_18 C_Lyso_27 1 4.743195e-03 1.862882e-05 ; 0.397209 3.019233e-01 4.769158e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 231 - CD2_Lyso_18 N_Lyso_28 1 4.447055e-03 1.926991e-05 ; 0.403770 2.565697e-01 1.974374e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 150 233 - CD2_Lyso_18 CA_Lyso_28 1 3.794522e-03 4.014123e-05 ; 0.468532 8.967337e-02 7.691057e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 150 234 - CD2_Lyso_18 C_Lyso_28 1 0.000000e+00 3.254752e-06 ; 0.348907 -3.254752e-06 2.533025e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 150 235 - CD2_Lyso_18 O_Lyso_28 1 1.141121e-03 4.228736e-06 ; 0.393381 7.698265e-02 6.009145e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 150 236 - CD2_Lyso_18 CA_Lyso_30 1 0.000000e+00 9.334540e-06 ; 0.380926 -9.334540e-06 5.867750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 150 246 - CE1_Lyso_18 C_Lyso_18 1 0.000000e+00 3.430788e-06 ; 0.350442 -3.430788e-06 6.482835e-01 2.368414e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 155 - CE1_Lyso_18 O_Lyso_18 1 0.000000e+00 3.868785e-06 ; 0.353968 -3.868785e-06 4.476237e-02 7.631978e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 156 - CE1_Lyso_18 N_Lyso_19 1 0.000000e+00 2.742350e-06 ; 0.343962 -2.742350e-06 2.307720e-01 1.023035e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 157 - CE1_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.049245e-05 ; 0.384657 -1.049245e-05 4.769118e-01 1.276620e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 158 - CE1_Lyso_18 C_Lyso_19 1 1.247170e-03 3.550687e-06 ; 0.376471 1.095164e-01 4.691408e-01 5.577440e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 164 - CE1_Lyso_18 O_Lyso_19 1 4.598062e-04 6.573269e-07 ; 0.335635 8.040967e-02 3.921788e-01 8.211503e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 165 - CE1_Lyso_18 N_Lyso_20 1 1.781205e-03 4.566524e-06 ; 0.369952 1.736929e-01 2.703241e-01 9.226650e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 166 - CE1_Lyso_18 CA_Lyso_20 1 1.801003e-03 6.878360e-06 ; 0.395362 1.178919e-01 4.709259e-01 4.757216e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 167 - CE1_Lyso_18 CB_Lyso_20 1 1.752876e-03 5.743466e-06 ; 0.385393 1.337422e-01 2.658313e-01 1.973106e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 151 168 - CE1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.377228e-06 ; 0.324776 -1.377228e-06 1.817331e-02 2.159827e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 169 - CE1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.961350e-06 ; 0.334487 -1.961350e-06 4.847132e-03 1.650588e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 151 170 - CE1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.961350e-06 ; 0.334487 -1.961350e-06 4.847132e-03 1.650588e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 151 171 - CE1_Lyso_18 C_Lyso_20 1 0.000000e+00 3.482941e-06 ; 0.350883 -3.482941e-06 3.792000e-04 3.597988e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 172 - CE1_Lyso_18 N_Lyso_26 1 0.000000e+00 1.608042e-06 ; 0.328997 -1.608042e-06 8.679800e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 218 - CE1_Lyso_18 CA_Lyso_26 1 6.355037e-03 2.988240e-05 ; 0.409307 3.378786e-01 9.595873e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 219 - CE1_Lyso_18 CB_Lyso_26 1 2.200739e-03 3.561293e-06 ; 0.342641 3.399925e-01 9.998533e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 220 - CE1_Lyso_18 OG1_Lyso_26 1 5.606148e-04 2.424901e-07 ; 0.275004 3.240225e-01 7.329418e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 151 221 - CE1_Lyso_18 CG2_Lyso_26 1 1.556765e-03 1.954334e-06 ; 0.328445 3.100184e-01 5.582196e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 151 222 - CE1_Lyso_18 C_Lyso_26 1 1.616121e-03 2.040631e-06 ; 0.328762 3.199804e-01 6.775383e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 223 - CE1_Lyso_18 O_Lyso_26 1 1.140650e-03 1.058188e-06 ; 0.312297 3.073846e-01 5.303494e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 224 - CE1_Lyso_18 N_Lyso_27 1 1.352208e-03 1.494044e-06 ; 0.321529 3.059590e-01 5.158491e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 225 - CE1_Lyso_18 CA_Lyso_27 1 1.389311e-03 1.521032e-06 ; 0.321038 3.172493e-01 6.424948e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 226 - CE1_Lyso_18 CB_Lyso_27 1 9.786875e-03 7.912188e-05 ; 0.447997 3.026436e-01 4.836425e-01 6.842250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 227 - CE1_Lyso_18 CG1_Lyso_27 1 8.069998e-03 6.863391e-05 ; 0.451798 2.372183e-01 1.355209e-01 5.345000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 151 228 - CE1_Lyso_18 CD_Lyso_27 1 4.692607e-03 2.821333e-05 ; 0.426422 1.951254e-01 5.977658e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 151 230 - CE1_Lyso_18 C_Lyso_27 1 1.486106e-03 1.813092e-06 ; 0.326885 3.045229e-01 5.016432e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 231 - CE1_Lyso_18 O_Lyso_27 1 2.415418e-03 4.917687e-06 ; 0.356009 2.965950e-01 4.299756e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 232 - CE1_Lyso_18 N_Lyso_28 1 2.110544e-03 3.667199e-06 ; 0.346729 3.036648e-01 4.933424e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 233 - CE1_Lyso_18 CA_Lyso_28 1 7.692810e-03 4.952651e-05 ; 0.431313 2.987255e-01 4.481629e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 151 234 - CE1_Lyso_18 C_Lyso_28 1 4.837244e-03 1.981631e-05 ; 0.400010 2.951978e-01 4.184512e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 235 - CE1_Lyso_18 O_Lyso_28 1 1.617518e-03 2.191948e-06 ; 0.332657 2.984064e-01 4.453911e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 236 - CE1_Lyso_18 N_Lyso_29 1 0.000000e+00 1.515743e-06 ; 0.327380 -1.515743e-06 1.300870e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 237 - CE1_Lyso_18 CA_Lyso_29 1 1.209201e-02 1.533913e-04 ; 0.482929 2.383067e-01 1.384197e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 151 238 - CE1_Lyso_18 C_Lyso_29 1 0.000000e+00 2.882341e-06 ; 0.345392 -2.882341e-06 6.533375e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 243 - CE1_Lyso_18 O_Lyso_29 1 0.000000e+00 1.233284e-06 ; 0.321802 -1.233284e-06 5.221500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 151 244 - CE1_Lyso_18 N_Lyso_30 1 4.118117e-03 1.664302e-05 ; 0.399107 2.547448e-01 1.905538e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 245 - CE1_Lyso_18 CA_Lyso_30 1 9.359274e-03 7.277692e-05 ; 0.445101 3.009059e-01 4.675726e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 151 246 - CE1_Lyso_18 C_Lyso_30 1 0.000000e+00 2.948217e-06 ; 0.346043 -2.948217e-06 5.525200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 151 247 - CE1_Lyso_18 N_Lyso_31 1 0.000000e+00 2.683137e-06 ; 0.343337 -2.683137e-06 7.792500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 151 249 - CE2_Lyso_18 C_Lyso_18 1 0.000000e+00 3.430788e-06 ; 0.350442 -3.430788e-06 6.482835e-01 2.368414e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 155 - CE2_Lyso_18 O_Lyso_18 1 0.000000e+00 3.868785e-06 ; 0.353968 -3.868785e-06 4.476237e-02 7.631978e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 156 - CE2_Lyso_18 N_Lyso_19 1 0.000000e+00 2.742350e-06 ; 0.343962 -2.742350e-06 2.307720e-01 1.023035e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 157 - CE2_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.049245e-05 ; 0.384657 -1.049245e-05 4.769118e-01 1.276620e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 158 - CE2_Lyso_18 C_Lyso_19 1 1.247170e-03 3.550687e-06 ; 0.376471 1.095164e-01 4.691408e-01 5.577440e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 164 - CE2_Lyso_18 O_Lyso_19 1 4.598062e-04 6.573269e-07 ; 0.335635 8.040967e-02 3.921788e-01 8.211503e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 165 - CE2_Lyso_18 N_Lyso_20 1 1.781205e-03 4.566524e-06 ; 0.369952 1.736929e-01 2.703241e-01 9.226650e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 166 - CE2_Lyso_18 CA_Lyso_20 1 1.801003e-03 6.878360e-06 ; 0.395362 1.178919e-01 4.709259e-01 4.757216e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 167 - CE2_Lyso_18 CB_Lyso_20 1 1.752876e-03 5.743466e-06 ; 0.385393 1.337422e-01 2.658313e-01 1.973106e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 152 168 - CE2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.377228e-06 ; 0.324776 -1.377228e-06 1.817331e-02 2.159827e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 169 - CE2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.961350e-06 ; 0.334487 -1.961350e-06 4.847132e-03 1.650588e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 152 170 - CE2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.961350e-06 ; 0.334487 -1.961350e-06 4.847132e-03 1.650588e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 152 171 - CE2_Lyso_18 C_Lyso_20 1 0.000000e+00 3.482941e-06 ; 0.350883 -3.482941e-06 3.792000e-04 3.597988e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 172 - CE2_Lyso_18 N_Lyso_26 1 0.000000e+00 1.608042e-06 ; 0.328997 -1.608042e-06 8.679800e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 218 - CE2_Lyso_18 CA_Lyso_26 1 6.355037e-03 2.988240e-05 ; 0.409307 3.378786e-01 9.595873e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 219 - CE2_Lyso_18 CB_Lyso_26 1 2.200739e-03 3.561293e-06 ; 0.342641 3.399925e-01 9.998533e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 220 - CE2_Lyso_18 OG1_Lyso_26 1 5.606148e-04 2.424901e-07 ; 0.275004 3.240225e-01 7.329418e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 152 221 - CE2_Lyso_18 CG2_Lyso_26 1 1.556765e-03 1.954334e-06 ; 0.328445 3.100184e-01 5.582196e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 152 222 - CE2_Lyso_18 C_Lyso_26 1 1.616121e-03 2.040631e-06 ; 0.328762 3.199804e-01 6.775383e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 223 - CE2_Lyso_18 O_Lyso_26 1 1.140650e-03 1.058188e-06 ; 0.312297 3.073846e-01 5.303494e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 224 - CE2_Lyso_18 N_Lyso_27 1 1.352208e-03 1.494044e-06 ; 0.321529 3.059590e-01 5.158491e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 225 - CE2_Lyso_18 CA_Lyso_27 1 1.389311e-03 1.521032e-06 ; 0.321038 3.172493e-01 6.424948e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 226 - CE2_Lyso_18 CB_Lyso_27 1 9.786875e-03 7.912188e-05 ; 0.447997 3.026436e-01 4.836425e-01 6.842250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 227 - CE2_Lyso_18 CG1_Lyso_27 1 8.069998e-03 6.863391e-05 ; 0.451798 2.372183e-01 1.355209e-01 5.345000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 152 228 - CE2_Lyso_18 CD_Lyso_27 1 4.692607e-03 2.821333e-05 ; 0.426422 1.951254e-01 5.977658e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 152 230 - CE2_Lyso_18 C_Lyso_27 1 1.486106e-03 1.813092e-06 ; 0.326885 3.045229e-01 5.016432e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 231 - CE2_Lyso_18 O_Lyso_27 1 2.415418e-03 4.917687e-06 ; 0.356009 2.965950e-01 4.299756e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 232 - CE2_Lyso_18 N_Lyso_28 1 2.110544e-03 3.667199e-06 ; 0.346729 3.036648e-01 4.933424e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 233 - CE2_Lyso_18 CA_Lyso_28 1 7.692810e-03 4.952651e-05 ; 0.431313 2.987255e-01 4.481629e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 152 234 - CE2_Lyso_18 C_Lyso_28 1 4.837244e-03 1.981631e-05 ; 0.400010 2.951978e-01 4.184512e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 235 - CE2_Lyso_18 O_Lyso_28 1 1.617518e-03 2.191948e-06 ; 0.332657 2.984064e-01 4.453911e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 236 - CE2_Lyso_18 N_Lyso_29 1 0.000000e+00 1.515743e-06 ; 0.327380 -1.515743e-06 1.300870e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 237 - CE2_Lyso_18 CA_Lyso_29 1 1.209201e-02 1.533913e-04 ; 0.482929 2.383067e-01 1.384197e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 152 238 - CE2_Lyso_18 C_Lyso_29 1 0.000000e+00 2.882341e-06 ; 0.345392 -2.882341e-06 6.533375e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 243 - CE2_Lyso_18 O_Lyso_29 1 0.000000e+00 1.233284e-06 ; 0.321802 -1.233284e-06 5.221500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 152 244 - CE2_Lyso_18 N_Lyso_30 1 4.118117e-03 1.664302e-05 ; 0.399107 2.547448e-01 1.905538e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 245 - CE2_Lyso_18 CA_Lyso_30 1 9.359274e-03 7.277692e-05 ; 0.445101 3.009059e-01 4.675726e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 152 246 - CE2_Lyso_18 C_Lyso_30 1 0.000000e+00 2.948217e-06 ; 0.346043 -2.948217e-06 5.525200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 152 247 - CE2_Lyso_18 N_Lyso_31 1 0.000000e+00 2.683137e-06 ; 0.343337 -2.683137e-06 7.792500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 152 249 - CZ_Lyso_18 C_Lyso_18 1 0.000000e+00 3.310630e-06 ; 0.349402 -3.310630e-06 3.036487e-02 2.943047e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 155 - CZ_Lyso_18 O_Lyso_18 1 0.000000e+00 4.137619e-07 ; 0.293807 -4.137619e-07 1.284162e-03 2.038566e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 153 156 - CZ_Lyso_18 N_Lyso_19 1 0.000000e+00 9.052058e-07 ; 0.313614 -9.052058e-07 4.465300e-04 1.589370e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 157 - CZ_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.957252e-05 ; 0.405170 -1.957252e-05 5.600726e-02 4.327471e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 158 - CZ_Lyso_18 C_Lyso_19 1 0.000000e+00 4.586669e-06 ; 0.359025 -4.586669e-06 2.500876e-02 2.434511e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 164 - CZ_Lyso_18 O_Lyso_19 1 0.000000e+00 4.199208e-06 ; 0.356394 -4.199208e-06 5.331527e-03 6.008287e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 153 165 - CZ_Lyso_18 N_Lyso_20 1 1.526973e-03 6.467497e-06 ; 0.402239 9.012935e-02 8.615585e-03 1.493277e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 166 - CZ_Lyso_18 CA_Lyso_20 1 4.290709e-03 4.451445e-05 ; 0.467013 1.033944e-01 2.765163e-01 3.702991e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 167 - CZ_Lyso_18 CB_Lyso_20 1 2.256378e-03 1.218881e-05 ; 0.418882 1.044245e-01 1.083398e-01 1.422069e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 153 168 - CZ_Lyso_18 CG_Lyso_20 1 0.000000e+00 3.458664e-06 ; 0.350678 -3.458664e-06 1.368745e-02 1.332479e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 169 - CZ_Lyso_18 OD1_Lyso_20 1 0.000000e+00 7.957974e-07 ; 0.310266 -7.957974e-07 2.233035e-03 1.264257e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 153 170 - CZ_Lyso_18 OD2_Lyso_20 1 0.000000e+00 7.957974e-07 ; 0.310266 -7.957974e-07 2.233035e-03 1.264257e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 153 171 - CZ_Lyso_18 C_Lyso_20 1 0.000000e+00 4.859692e-06 ; 0.360759 -4.859692e-06 8.260000e-06 2.602690e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 172 - CZ_Lyso_18 CA_Lyso_26 1 7.928460e-03 4.623568e-05 ; 0.424259 3.398916e-01 9.978945e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 219 - CZ_Lyso_18 CB_Lyso_26 1 1.966309e-03 2.842919e-06 ; 0.336268 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 220 - CZ_Lyso_18 OG1_Lyso_26 1 5.759399e-04 2.563966e-07 ; 0.276326 3.234313e-01 7.245646e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 153 221 - CZ_Lyso_18 CG2_Lyso_26 1 1.112605e-03 9.569668e-07 ; 0.308385 3.233887e-01 7.239643e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 153 222 - CZ_Lyso_18 C_Lyso_26 1 4.159268e-03 1.277239e-05 ; 0.381249 3.386116e-01 9.733625e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 223 - CZ_Lyso_18 O_Lyso_26 1 2.965583e-03 7.652844e-06 ; 0.370356 2.873011e-01 3.588858e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 153 224 - CZ_Lyso_18 N_Lyso_27 1 3.711762e-03 1.053156e-05 ; 0.376258 3.270451e-01 7.773123e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 225 - CZ_Lyso_18 CA_Lyso_27 1 5.823434e-03 2.494212e-05 ; 0.402988 3.399108e-01 9.982673e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 226 - CZ_Lyso_18 CB_Lyso_27 1 9.229795e-03 1.278005e-04 ; 0.490031 1.666448e-01 3.435668e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 227 - CZ_Lyso_18 CG1_Lyso_27 1 0.000000e+00 9.435429e-06 ; 0.381268 -9.435429e-06 5.281250e-05 1.082375e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 153 228 - CZ_Lyso_18 CD_Lyso_27 1 0.000000e+00 5.974399e-06 ; 0.367021 -5.974399e-06 2.345900e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 153 230 - CZ_Lyso_18 C_Lyso_27 1 4.711437e-03 1.662584e-05 ; 0.390186 3.337822e-01 8.861156e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 231 - CZ_Lyso_18 O_Lyso_27 1 2.984673e-03 8.458090e-06 ; 0.376180 2.633062e-01 2.250708e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 153 232 - CZ_Lyso_18 N_Lyso_28 1 3.952534e-03 1.578563e-05 ; 0.398319 2.474169e-01 1.652469e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 233 - CZ_Lyso_18 CA_Lyso_28 1 8.355531e-03 7.783232e-05 ; 0.458702 2.242478e-01 1.053101e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 153 234 - CZ_Lyso_18 C_Lyso_28 1 6.087231e-03 3.210713e-05 ; 0.417219 2.885214e-01 3.675042e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 235 - CZ_Lyso_18 O_Lyso_28 1 2.339383e-03 4.321353e-06 ; 0.350284 3.166086e-01 6.345404e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 153 236 - CZ_Lyso_18 CA_Lyso_29 1 1.317736e-02 1.434999e-04 ; 0.470801 3.025140e-01 4.824255e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 238 - CZ_Lyso_18 CB_Lyso_29 1 0.000000e+00 1.633486e-05 ; 0.399110 -1.633486e-05 2.549525e-04 2.293775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 153 239 - CZ_Lyso_18 CG2_Lyso_29 1 0.000000e+00 8.021223e-06 ; 0.376143 -8.021223e-06 1.339000e-05 2.562225e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 153 241 - CZ_Lyso_18 C_Lyso_29 1 4.130509e-03 2.658672e-05 ; 0.431297 1.604288e-01 3.044508e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 243 - CZ_Lyso_18 N_Lyso_30 1 3.595745e-03 9.664113e-06 ; 0.372874 3.344689e-01 8.980273e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 245 - CZ_Lyso_18 CA_Lyso_30 1 5.243678e-03 2.028873e-05 ; 0.396220 3.388107e-01 9.771395e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 153 246 - CZ_Lyso_18 C_Lyso_30 1 3.725147e-03 2.475728e-05 ; 0.433604 1.401277e-01 2.051511e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 153 247 - CZ_Lyso_18 N_Lyso_31 1 0.000000e+00 2.394943e-06 ; 0.340101 -2.394943e-06 2.756500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 153 249 - OH_Lyso_18 O_Lyso_19 1 0.000000e+00 3.065420e-07 ; 0.286555 -3.065420e-07 5.000500e-05 7.371982e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 165 - OH_Lyso_18 N_Lyso_20 1 0.000000e+00 1.205370e-06 ; 0.321189 -1.205370e-06 5.997500e-06 1.754650e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 166 - OH_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.902568e-05 ; 0.404214 -1.902568e-05 2.260798e-02 8.601925e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 167 - OH_Lyso_18 CB_Lyso_20 1 1.029594e-03 3.203557e-06 ; 0.382086 8.272550e-02 3.698287e-02 7.402560e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 154 168 - OH_Lyso_18 CG_Lyso_20 1 0.000000e+00 8.552659e-07 ; 0.312134 -8.552659e-07 1.165812e-02 7.162932e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 169 - OH_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.268698e-07 ; 0.288092 -3.268698e-07 3.649550e-03 7.700160e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 154 170 - OH_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.268698e-07 ; 0.288092 -3.268698e-07 3.649550e-03 7.700160e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 154 171 - OH_Lyso_18 C_Lyso_20 1 0.000000e+00 2.171889e-06 ; 0.337342 -2.171889e-06 3.460000e-06 1.264445e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 172 - OH_Lyso_18 CA_Lyso_26 1 9.625534e-03 7.654404e-05 ; 0.446767 3.026066e-01 4.832942e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 219 - OH_Lyso_18 CB_Lyso_26 1 2.723475e-03 5.456389e-06 ; 0.355056 3.398455e-01 9.970006e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 220 - OH_Lyso_18 OG1_Lyso_26 1 1.082623e-03 9.307273e-07 ; 0.308360 3.148270e-01 6.129338e-01 0.000000e+00 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 154 221 - OH_Lyso_18 CG2_Lyso_26 1 7.623642e-04 4.750692e-07 ; 0.292258 3.058498e-01 5.147548e-01 6.062625e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 154 222 - OH_Lyso_18 C_Lyso_26 1 3.157500e-03 1.174270e-05 ; 0.393614 2.122554e-01 8.340539e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 223 - OH_Lyso_18 O_Lyso_26 1 0.000000e+00 4.976394e-07 ; 0.298362 -4.976394e-07 1.169775e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 224 - OH_Lyso_18 N_Lyso_27 1 2.158233e-03 5.059145e-06 ; 0.364471 2.301758e-01 1.181768e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 225 - OH_Lyso_18 CA_Lyso_27 1 6.303851e-03 3.044222e-05 ; 0.411129 3.263440e-01 7.667868e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 226 - OH_Lyso_18 CB_Lyso_27 1 0.000000e+00 6.347240e-06 ; 0.368877 -6.347240e-06 6.646225e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 227 - OH_Lyso_18 CD_Lyso_27 1 0.000000e+00 3.940263e-06 ; 0.354509 -3.940263e-06 3.570000e-06 2.500050e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 154 230 - OH_Lyso_18 C_Lyso_27 1 2.263981e-03 4.143164e-06 ; 0.349738 3.092811e-01 5.502727e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 231 - OH_Lyso_18 O_Lyso_27 1 1.173669e-03 1.211084e-06 ; 0.317886 2.843524e-01 3.388871e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 232 - OH_Lyso_18 N_Lyso_28 1 1.684912e-03 3.449510e-06 ; 0.356339 2.057487e-01 7.349286e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 233 - OH_Lyso_18 CA_Lyso_28 1 4.759387e-03 2.335682e-05 ; 0.412234 2.424534e-01 1.500434e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 154 234 - OH_Lyso_18 C_Lyso_28 1 1.961224e-03 3.025514e-06 ; 0.339922 3.178303e-01 6.497956e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 235 - OH_Lyso_18 O_Lyso_28 1 4.633033e-04 1.642136e-07 ; 0.266026 3.267847e-01 7.733859e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 236 - OH_Lyso_18 N_Lyso_29 1 1.914591e-03 3.900659e-06 ; 0.356049 2.349385e-01 1.296442e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 237 - OH_Lyso_18 CA_Lyso_29 1 3.191537e-03 7.558019e-06 ; 0.365091 3.369239e-01 9.419380e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 238 - OH_Lyso_18 CB_Lyso_29 1 6.551929e-03 5.278031e-05 ; 0.447731 2.033324e-01 7.011949e-02 2.497700e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 239 - OH_Lyso_18 CG1_Lyso_29 1 0.000000e+00 3.742578e-06 ; 0.352991 -3.742578e-06 1.378375e-04 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 154 240 - OH_Lyso_18 CG2_Lyso_29 1 1.763725e-03 7.940380e-06 ; 0.406351 9.794008e-02 9.032305e-03 2.499375e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 154 241 - OH_Lyso_18 CD_Lyso_29 1 0.000000e+00 3.565696e-06 ; 0.351570 -3.565696e-06 1.176250e-05 4.417025e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 154 242 - OH_Lyso_18 C_Lyso_29 1 2.629251e-03 5.208178e-06 ; 0.354385 3.318319e-01 8.531398e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 243 - OH_Lyso_18 O_Lyso_29 1 1.449694e-04 5.856100e-08 ; 0.271887 8.971900e-02 7.697885e-03 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 244 - OH_Lyso_18 N_Lyso_30 1 4.289263e-04 1.353713e-07 ; 0.260930 3.397651e-01 9.954424e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 245 - OH_Lyso_18 CA_Lyso_30 1 7.531315e-04 4.171926e-07 ; 0.286579 3.398952e-01 9.979643e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 154 246 - OH_Lyso_18 C_Lyso_30 1 3.530974e-03 9.953022e-06 ; 0.375846 3.131657e-01 5.934494e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 154 247 - OH_Lyso_18 O_Lyso_30 1 0.000000e+00 3.791681e-07 ; 0.291677 -3.791681e-07 1.009615e-03 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 154 248 - OH_Lyso_18 N_Lyso_31 1 1.993255e-03 5.928692e-06 ; 0.379227 1.675355e-01 3.495694e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 154 249 - OH_Lyso_18 CA_Lyso_31 1 0.000000e+00 6.289593e-06 ; 0.368597 -6.289593e-06 7.102850e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 154 250 - C_Lyso_18 CG_Lyso_19 1 0.000000e+00 4.084206e-06 ; 0.355570 -4.084206e-06 9.999984e-01 9.993658e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 155 160 - C_Lyso_18 CD_Lyso_19 1 0.000000e+00 2.393477e-05 ; 0.412021 -2.393477e-05 6.533530e-01 4.123616e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 155 161 - C_Lyso_18 CE_Lyso_19 1 0.000000e+00 8.485295e-06 ; 0.377910 -8.485295e-06 1.761948e-02 7.758434e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 155 162 - C_Lyso_18 NZ_Lyso_19 1 0.000000e+00 2.363297e-06 ; 0.339724 -2.363297e-06 7.496000e-05 1.202961e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 155 163 - C_Lyso_18 O_Lyso_19 1 0.000000e+00 4.768137e-06 ; 0.360188 -4.768137e-06 9.995475e-01 9.092429e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 155 165 - C_Lyso_18 N_Lyso_20 1 0.000000e+00 1.204109e-05 ; 0.389095 -1.204109e-05 9.858064e-01 9.365839e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 155 166 - C_Lyso_18 CA_Lyso_20 1 0.000000e+00 4.439201e-05 ; 0.433786 -4.439201e-05 5.477481e-01 7.296443e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 155 167 - C_Lyso_18 CB_Lyso_20 1 0.000000e+00 5.457580e-06 ; 0.364264 -5.457580e-06 5.839875e-04 9.523449e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 155 168 - C_Lyso_18 CA_Lyso_24 1 0.000000e+00 2.568823e-05 ; 0.414455 -2.568823e-05 2.232500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 155 195 - C_Lyso_18 C_Lyso_24 1 6.289187e-03 4.133676e-05 ; 0.432803 2.392173e-01 1.408926e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 204 - C_Lyso_18 O_Lyso_24 1 3.610663e-03 1.013358e-05 ; 0.375574 3.216260e-01 6.995701e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 155 205 - C_Lyso_18 N_Lyso_25 1 1.516724e-03 8.015047e-06 ; 0.417350 7.175415e-02 5.428225e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 155 206 - C_Lyso_18 CA_Lyso_25 1 5.102208e-03 1.914160e-05 ; 0.394188 3.399994e-01 9.999890e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 155 207 - C_Lyso_18 CB_Lyso_25 1 1.107587e-02 9.621779e-05 ; 0.453398 3.187430e-01 6.614304e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 155 208 - C_Lyso_18 CG_Lyso_25 1 5.208032e-03 3.311275e-05 ; 0.430415 2.047821e-01 7.212430e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 209 - C_Lyso_18 CD1_Lyso_25 1 3.190661e-03 8.434982e-06 ; 0.371850 3.017291e-01 4.751175e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 210 - C_Lyso_18 CD2_Lyso_25 1 3.190661e-03 8.434982e-06 ; 0.371850 3.017291e-01 4.751175e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 211 - C_Lyso_18 CE1_Lyso_25 1 4.562666e-03 2.064534e-05 ; 0.406693 2.520899e-01 1.809661e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 212 - C_Lyso_18 CE2_Lyso_25 1 4.562666e-03 2.064534e-05 ; 0.406693 2.520899e-01 1.809661e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 213 - C_Lyso_18 CZ_Lyso_25 1 0.000000e+00 3.471034e-06 ; 0.350783 -3.471034e-06 1.461025e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 214 - C_Lyso_18 C_Lyso_25 1 7.483230e-03 4.191391e-05 ; 0.421416 3.340104e-01 8.900573e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 216 - C_Lyso_18 N_Lyso_26 1 2.478708e-03 4.517642e-06 ; 0.349500 3.399999e-01 9.999983e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 155 218 - C_Lyso_18 CA_Lyso_26 1 7.095471e-03 3.701890e-05 ; 0.416460 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 155 219 - C_Lyso_18 CB_Lyso_26 1 7.425235e-03 4.054666e-05 ; 0.419637 3.399425e-01 9.988818e-01 2.267225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 155 220 - C_Lyso_18 OG1_Lyso_26 1 1.436127e-03 1.622929e-06 ; 0.322739 3.177066e-01 6.482343e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 155 221 - C_Lyso_18 CG2_Lyso_26 1 1.025723e-03 1.865176e-06 ; 0.349367 1.410197e-01 2.087408e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 155 222 - C_Lyso_18 C_Lyso_26 1 6.791983e-03 3.425073e-05 ; 0.414107 3.367157e-01 9.381324e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 155 223 - C_Lyso_18 O_Lyso_26 1 2.236397e-03 3.678855e-06 ; 0.343580 3.398796e-01 9.976612e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 155 224 - C_Lyso_18 CD1_Lyso_39 1 0.000000e+00 8.322502e-06 ; 0.377301 -8.322502e-06 8.785000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 155 314 - O_Lyso_18 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 156 - O_Lyso_18 CB_Lyso_19 1 0.000000e+00 1.249164e-05 ; 0.390288 -1.249164e-05 1.000000e+00 9.999868e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 159 - O_Lyso_18 CG_Lyso_19 1 0.000000e+00 2.769050e-06 ; 0.344240 -2.769050e-06 9.652620e-01 6.458562e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 160 - O_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.054373e-05 ; 0.384813 -1.054373e-05 5.876265e-02 1.496306e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 161 - O_Lyso_18 CE_Lyso_19 1 0.000000e+00 2.992387e-06 ; 0.346472 -2.992387e-06 1.208100e-03 3.460579e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 162 - O_Lyso_18 C_Lyso_19 1 0.000000e+00 3.906421e-06 ; 0.354254 -3.906421e-06 9.999319e-01 9.800176e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 164 - O_Lyso_18 O_Lyso_19 1 0.000000e+00 5.561660e-05 ; 0.442012 -5.561660e-05 9.912590e-01 8.751180e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 156 165 - O_Lyso_18 N_Lyso_20 1 0.000000e+00 5.727132e-06 ; 0.365731 -5.727132e-06 4.702786e-01 5.905765e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 156 166 - O_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.406472e-05 ; 0.424319 -3.406472e-05 7.701105e-02 4.303875e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 156 167 - O_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.795828e-06 ; 0.332039 -1.795828e-06 1.115000e-03 1.020604e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 168 - O_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 170 - O_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 171 - O_Lyso_18 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 173 - O_Lyso_18 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 180 - O_Lyso_18 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 186 - O_Lyso_18 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 187 - O_Lyso_18 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 189 - O_Lyso_18 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 193 - O_Lyso_18 C_Lyso_24 1 3.380008e-03 8.745481e-06 ; 0.370519 3.265817e-01 7.703397e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 204 - O_Lyso_18 O_Lyso_24 1 1.081729e-03 8.603977e-07 ; 0.304390 3.399993e-01 9.999870e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 156 205 - O_Lyso_18 N_Lyso_25 1 2.806538e-03 6.208276e-06 ; 0.360966 3.171836e-01 6.416750e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 156 206 - O_Lyso_18 CA_Lyso_25 1 7.664553e-04 4.319515e-07 ; 0.287403 3.399999e-01 9.999974e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 156 207 - O_Lyso_18 CB_Lyso_25 1 2.788306e-03 5.723397e-06 ; 0.356494 3.395995e-01 9.922419e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 156 208 - O_Lyso_18 CG_Lyso_25 1 3.641151e-03 1.052856e-05 ; 0.377446 3.148100e-01 6.127311e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 209 - O_Lyso_18 CD1_Lyso_25 1 1.244488e-03 1.278169e-06 ; 0.317638 3.029235e-01 4.862819e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 210 - O_Lyso_18 CD2_Lyso_25 1 1.244488e-03 1.278169e-06 ; 0.317638 3.029235e-01 4.862819e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 211 - O_Lyso_18 CE1_Lyso_25 1 2.896355e-03 9.138755e-06 ; 0.382977 2.294862e-01 1.166026e-01 1.250425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 212 - O_Lyso_18 CE2_Lyso_25 1 2.896355e-03 9.138755e-06 ; 0.382977 2.294862e-01 1.166026e-01 1.250425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 213 - O_Lyso_18 C_Lyso_25 1 1.315611e-03 1.272672e-06 ; 0.314484 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 216 - O_Lyso_18 O_Lyso_25 1 7.857508e-03 4.592940e-05 ; 0.424425 3.360616e-01 9.262745e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 156 217 - O_Lyso_18 N_Lyso_26 1 3.071027e-04 6.934717e-08 ; 0.246769 3.399996e-01 9.999930e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 156 218 - O_Lyso_18 CA_Lyso_26 1 1.727507e-03 2.194323e-06 ; 0.329089 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 156 219 - O_Lyso_18 CB_Lyso_26 1 2.161628e-03 3.435768e-06 ; 0.341618 3.399994e-01 9.999878e-01 2.500975e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 156 220 - O_Lyso_18 OG1_Lyso_26 1 6.404668e-04 3.137106e-07 ; 0.280762 3.268918e-01 7.749993e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 156 221 - O_Lyso_18 CG2_Lyso_26 1 7.695999e-04 7.227694e-07 ; 0.312936 2.048662e-01 7.224232e-02 2.337075e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 156 222 - O_Lyso_18 C_Lyso_26 1 2.249544e-03 3.721776e-06 ; 0.343908 3.399215e-01 9.984742e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 156 223 - O_Lyso_18 O_Lyso_26 1 7.238831e-04 3.852991e-07 ; 0.284679 3.400000e-01 9.999999e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 156 224 - O_Lyso_18 N_Lyso_27 1 0.000000e+00 9.003388e-07 ; 0.313473 -9.003388e-07 4.107500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 156 225 - O_Lyso_18 CA_Lyso_27 1 0.000000e+00 6.708068e-06 ; 0.370581 -6.708068e-06 2.305250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 156 226 - O_Lyso_18 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 232 - O_Lyso_18 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 236 - O_Lyso_18 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 244 - O_Lyso_18 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 248 - O_Lyso_18 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 258 - O_Lyso_18 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 266 - O_Lyso_18 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 274 - O_Lyso_18 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 281 - O_Lyso_18 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 290 - O_Lyso_18 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 296 - O_Lyso_18 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 303 - O_Lyso_18 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 309 - O_Lyso_18 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 317 - O_Lyso_18 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 322 - O_Lyso_18 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 325 - O_Lyso_18 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 330 - O_Lyso_18 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 335 - O_Lyso_18 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 344 - O_Lyso_18 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 350 - O_Lyso_18 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 356 - O_Lyso_18 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 357 - O_Lyso_18 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 359 - O_Lyso_18 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 367 - O_Lyso_18 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 372 - O_Lyso_18 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 373 - O_Lyso_18 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 375 - O_Lyso_18 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 384 - O_Lyso_18 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 389 - O_Lyso_18 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 397 - O_Lyso_18 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 401 - O_Lyso_18 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 412 - O_Lyso_18 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 417 - O_Lyso_18 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 420 - O_Lyso_18 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 427 - O_Lyso_18 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 432 - O_Lyso_18 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 435 - O_Lyso_18 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 439 - O_Lyso_18 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 446 - O_Lyso_18 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 454 - O_Lyso_18 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 461 - O_Lyso_18 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 470 - O_Lyso_18 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 475 - O_Lyso_18 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 476 - O_Lyso_18 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 478 - O_Lyso_18 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 484 - O_Lyso_18 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 485 - O_Lyso_18 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 487 - O_Lyso_18 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 492 - O_Lyso_18 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 498 - O_Lyso_18 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 499 - O_Lyso_18 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 501 - O_Lyso_18 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 510 - O_Lyso_18 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 518 - O_Lyso_18 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 529 - O_Lyso_18 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 534 - O_Lyso_18 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 537 - O_Lyso_18 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 543 - O_Lyso_18 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 546 - O_Lyso_18 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 551 - O_Lyso_18 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 552 - O_Lyso_18 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 554 - O_Lyso_18 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 561 - O_Lyso_18 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 566 - O_Lyso_18 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 567 - O_Lyso_18 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 569 - O_Lyso_18 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 574 - O_Lyso_18 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 579 - O_Lyso_18 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 586 - O_Lyso_18 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 597 - O_Lyso_18 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 601 - O_Lyso_18 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 609 - O_Lyso_18 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 617 - O_Lyso_18 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 628 - O_Lyso_18 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 633 - O_Lyso_18 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 636 - O_Lyso_18 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 641 - O_Lyso_18 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 650 - O_Lyso_18 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 658 - O_Lyso_18 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 667 - O_Lyso_18 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 674 - O_Lyso_18 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 681 - O_Lyso_18 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 693 - O_Lyso_18 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 698 - O_Lyso_18 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 699 - O_Lyso_18 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 701 - O_Lyso_18 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 707 - O_Lyso_18 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 715 - O_Lyso_18 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 720 - O_Lyso_18 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 721 - O_Lyso_18 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 723 - O_Lyso_18 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 728 - O_Lyso_18 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 735 - O_Lyso_18 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 746 - O_Lyso_18 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 757 - O_Lyso_18 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 762 - O_Lyso_18 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 767 - O_Lyso_18 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 772 - O_Lyso_18 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 780 - O_Lyso_18 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 785 - O_Lyso_18 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 788 - O_Lyso_18 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 796 - O_Lyso_18 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 803 - O_Lyso_18 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 814 - O_Lyso_18 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 820 - O_Lyso_18 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 823 - O_Lyso_18 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 831 - O_Lyso_18 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 835 - O_Lyso_18 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 841 - O_Lyso_18 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 842 - O_Lyso_18 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 844 - O_Lyso_18 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 851 - O_Lyso_18 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 855 - O_Lyso_18 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 862 - O_Lyso_18 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 867 - O_Lyso_18 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 871 - O_Lyso_18 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 882 - O_Lyso_18 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 889 - O_Lyso_18 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 894 - O_Lyso_18 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 897 - O_Lyso_18 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 903 - O_Lyso_18 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 911 - O_Lyso_18 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 922 - O_Lyso_18 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 930 - O_Lyso_18 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 938 - O_Lyso_18 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 944 - O_Lyso_18 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 947 - O_Lyso_18 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 953 - O_Lyso_18 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 956 - O_Lyso_18 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 965 - O_Lyso_18 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 976 - O_Lyso_18 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 990 - O_Lyso_18 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 995 - O_Lyso_18 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 996 - O_Lyso_18 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 998 - O_Lyso_18 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1004 - O_Lyso_18 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1005 - O_Lyso_18 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1007 - O_Lyso_18 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1012 - O_Lyso_18 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1017 - O_Lyso_18 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1024 - O_Lyso_18 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1029 - O_Lyso_18 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1032 - O_Lyso_18 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1040 - O_Lyso_18 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1045 - O_Lyso_18 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1054 - O_Lyso_18 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1060 - O_Lyso_18 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1071 - O_Lyso_18 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1085 - O_Lyso_18 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1097 - O_Lyso_18 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1102 - O_Lyso_18 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1105 - O_Lyso_18 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1111 - O_Lyso_18 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1114 - O_Lyso_18 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1121 - O_Lyso_18 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1128 - O_Lyso_18 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1133 - O_Lyso_18 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1136 - O_Lyso_18 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1147 - O_Lyso_18 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1152 - O_Lyso_18 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1161 - O_Lyso_18 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1172 - O_Lyso_18 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1179 - O_Lyso_18 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1187 - O_Lyso_18 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1194 - O_Lyso_18 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1201 - O_Lyso_18 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1206 - O_Lyso_18 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1217 - O_Lyso_18 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1224 - O_Lyso_18 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1228 - O_Lyso_18 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1235 - O_Lyso_18 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1249 - O_Lyso_18 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1254 - O_Lyso_18 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1255 - O_Lyso_18 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1257 - O_Lyso_18 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1262 - O_Lyso_18 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 156 1274 - O_Lyso_18 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1283 - O_Lyso_18 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 156 1284 - N_Lyso_19 CD_Lyso_19 1 0.000000e+00 1.990341e-05 ; 0.405736 -1.990341e-05 9.931474e-01 9.396277e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 157 161 - N_Lyso_19 CE_Lyso_19 1 0.000000e+00 4.234615e-06 ; 0.356644 -4.234615e-06 1.001302e-01 2.680444e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 157 162 - N_Lyso_19 NZ_Lyso_19 1 0.000000e+00 9.583417e-07 ; 0.315108 -9.583417e-07 9.748800e-04 3.192549e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 157 163 - N_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.844460e-05 ; 0.403171 -1.844460e-05 1.000000e+00 9.999677e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 157 167 - N_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.035263e-06 ; 0.346883 -3.035263e-06 1.058755e-03 1.470110e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 157 168 - N_Lyso_19 CA_Lyso_24 1 0.000000e+00 1.197969e-05 ; 0.388929 -1.197969e-05 2.878000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 157 195 - N_Lyso_19 C_Lyso_24 1 2.714282e-03 1.419021e-05 ; 0.416603 1.297959e-01 1.678114e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 204 - N_Lyso_19 O_Lyso_24 1 3.058133e-03 7.398941e-06 ; 0.366397 3.159972e-01 6.270406e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 157 205 - N_Lyso_19 N_Lyso_25 1 0.000000e+00 1.721543e-06 ; 0.330872 -1.721543e-06 2.252500e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 157 206 - N_Lyso_19 CA_Lyso_25 1 1.009890e-02 7.521282e-05 ; 0.441912 3.389975e-01 9.806956e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 157 207 - N_Lyso_19 CB_Lyso_25 1 0.000000e+00 3.906558e-06 ; 0.354255 -3.906558e-06 8.885300e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 157 208 - N_Lyso_19 CG_Lyso_25 1 0.000000e+00 1.551809e-06 ; 0.328022 -1.551809e-06 1.110630e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 209 - N_Lyso_19 CD1_Lyso_25 1 2.919183e-03 8.738586e-06 ; 0.379632 2.437931e-01 1.540036e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 210 - N_Lyso_19 CD2_Lyso_25 1 2.919183e-03 8.738586e-06 ; 0.379632 2.437931e-01 1.540036e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 211 - N_Lyso_19 CE1_Lyso_25 1 2.000109e-03 5.709032e-06 ; 0.376633 1.751802e-01 4.055957e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 212 - N_Lyso_19 CE2_Lyso_25 1 2.000109e-03 5.709032e-06 ; 0.376633 1.751802e-01 4.055957e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 213 - N_Lyso_19 CZ_Lyso_25 1 0.000000e+00 1.924546e-06 ; 0.333960 -1.924546e-06 2.167350e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 214 - N_Lyso_19 C_Lyso_25 1 0.000000e+00 2.001146e-06 ; 0.335048 -2.001146e-06 1.549150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 216 - N_Lyso_19 N_Lyso_26 1 2.906863e-03 1.010351e-05 ; 0.389202 2.090822e-01 7.841450e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 157 218 - N_Lyso_19 CA_Lyso_26 1 1.081056e-02 1.096980e-04 ; 0.465291 2.663409e-01 2.387521e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 157 219 - N_Lyso_19 CB_Lyso_26 1 1.007008e-02 8.354218e-05 ; 0.449931 3.034588e-01 4.913698e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 157 220 - N_Lyso_19 OG1_Lyso_26 1 1.306215e-03 1.492970e-06 ; 0.323350 2.857053e-01 3.479203e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 157 221 - N_Lyso_19 CG2_Lyso_26 1 1.468932e-03 4.146069e-06 ; 0.375929 1.301089e-01 1.688360e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 157 222 - N_Lyso_19 C_Lyso_26 1 0.000000e+00 2.829208e-06 ; 0.344857 -2.829208e-06 4.107500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 157 223 - N_Lyso_19 O_Lyso_26 1 0.000000e+00 6.408171e-07 ; 0.304715 -6.408171e-07 1.466250e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 157 224 - CA_Lyso_19 CE_Lyso_19 1 0.000000e+00 7.689957e-05 ; 0.454109 -7.689957e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 158 162 - CA_Lyso_19 NZ_Lyso_19 1 0.000000e+00 8.712922e-05 ; 0.458860 -8.712922e-05 4.787844e-02 6.262440e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 158 163 - CA_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.731920e-05 ; 0.427557 -3.731920e-05 9.999964e-01 9.999912e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 158 168 - CA_Lyso_19 CG_Lyso_20 1 0.000000e+00 3.292656e-05 ; 0.423119 -3.292656e-05 8.381873e-01 7.770761e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 169 - CA_Lyso_19 OD1_Lyso_20 1 0.000000e+00 1.781190e-05 ; 0.402000 -1.781190e-05 1.727954e-01 2.978690e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 158 170 - CA_Lyso_19 OD2_Lyso_20 1 0.000000e+00 1.781190e-05 ; 0.402000 -1.781190e-05 1.727954e-01 2.978690e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 158 171 - CA_Lyso_19 C_Lyso_20 1 0.000000e+00 1.128827e-05 ; 0.387007 -1.128827e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 172 - CA_Lyso_19 O_Lyso_20 1 0.000000e+00 1.989863e-06 ; 0.334890 -1.989863e-06 9.978756e-01 7.896095e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 158 173 - CA_Lyso_19 N_Lyso_21 1 0.000000e+00 8.742808e-05 ; 0.458991 -8.742808e-05 2.464374e-02 4.696664e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 158 174 - CA_Lyso_19 CA_Lyso_21 1 0.000000e+00 6.546521e-04 ; 0.542835 -6.546521e-04 3.483055e-02 4.587134e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 175 - CA_Lyso_19 CB_Lyso_21 1 0.000000e+00 8.068688e-05 ; 0.455932 -8.068688e-05 1.145525e-04 1.809657e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 176 - CA_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.205125e-05 ; 0.422170 -3.205125e-05 3.392750e-05 9.806228e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 158 178 - CA_Lyso_19 N_Lyso_23 1 9.258631e-03 1.022185e-04 ; 0.471879 2.096545e-01 7.929202e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 158 190 - CA_Lyso_19 CA_Lyso_23 1 1.273352e-02 1.203756e-04 ; 0.459831 3.367426e-01 9.386237e-01 2.902500e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 158 191 - CA_Lyso_19 C_Lyso_23 1 8.225304e-03 5.014694e-05 ; 0.427414 3.372869e-01 9.486100e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 192 - CA_Lyso_19 O_Lyso_23 1 6.270292e-03 3.440598e-05 ; 0.419976 2.856812e-01 3.477574e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 158 193 - CA_Lyso_19 N_Lyso_24 1 6.963881e-03 3.580673e-05 ; 0.415450 3.385930e-01 9.730112e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 158 194 - CA_Lyso_19 CA_Lyso_24 1 1.083313e-02 8.629356e-05 ; 0.446894 3.399929e-01 9.998620e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 195 - CA_Lyso_19 CB_Lyso_24 1 2.435592e-02 5.724325e-04 ; 0.535205 2.590747e-01 2.072926e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 158 196 - CA_Lyso_19 CD1_Lyso_24 1 0.000000e+00 3.071456e-05 ; 0.420674 -3.071456e-05 1.750000e-07 1.250725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 198 - CA_Lyso_19 CD2_Lyso_24 1 0.000000e+00 3.071456e-05 ; 0.420674 -3.071456e-05 1.750000e-07 1.250725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 199 - CA_Lyso_19 C_Lyso_24 1 2.915751e-03 6.251217e-06 ; 0.359089 3.399981e-01 9.999624e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 204 - CA_Lyso_19 O_Lyso_24 1 5.859979e-04 2.524954e-07 ; 0.274827 3.399998e-01 9.999960e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 158 205 - CA_Lyso_19 N_Lyso_25 1 6.667443e-03 3.270157e-05 ; 0.412194 3.398521e-01 9.971291e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 158 206 - CA_Lyso_19 CA_Lyso_25 1 6.306503e-03 2.924413e-05 ; 0.408359 3.399997e-01 9.999944e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 207 - CA_Lyso_19 CB_Lyso_25 1 2.251989e-02 3.761959e-04 ; 0.505601 3.370221e-01 9.437376e-01 2.496825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 158 208 - CA_Lyso_19 CG_Lyso_25 1 1.430974e-02 1.740933e-04 ; 0.479577 2.940503e-01 4.092170e-01 2.498625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 209 - CA_Lyso_19 CD1_Lyso_25 1 7.048008e-03 4.093786e-05 ; 0.423978 3.033526e-01 4.903561e-01 1.944075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 210 - CA_Lyso_19 CD2_Lyso_25 1 7.048008e-03 4.093786e-05 ; 0.423978 3.033526e-01 4.903561e-01 1.944075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 211 - CA_Lyso_19 CE1_Lyso_25 1 9.004579e-03 7.266896e-05 ; 0.447865 2.789446e-01 3.050602e-01 3.278100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 212 - CA_Lyso_19 CE2_Lyso_25 1 9.004579e-03 7.266896e-05 ; 0.447865 2.789446e-01 3.050602e-01 3.278100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 213 - CA_Lyso_19 CZ_Lyso_25 1 7.101997e-03 8.394262e-05 ; 0.477273 1.502168e-01 2.496184e-02 2.401475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 214 - CA_Lyso_19 OH_Lyso_25 1 0.000000e+00 7.688149e-06 ; 0.374816 -7.688149e-06 1.416825e-04 7.498925e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 158 215 - CA_Lyso_19 C_Lyso_25 1 1.210917e-02 1.081907e-04 ; 0.455525 3.388274e-01 9.774562e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 216 - CA_Lyso_19 O_Lyso_25 1 0.000000e+00 6.946883e-06 ; 0.371663 -6.946883e-06 1.576250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 158 217 - CA_Lyso_19 N_Lyso_26 1 6.627954e-03 3.231571e-05 ; 0.411787 3.398484e-01 9.970568e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 158 218 - CA_Lyso_19 CA_Lyso_26 1 1.961627e-02 2.829802e-04 ; 0.493390 3.399516e-01 9.990590e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 219 - CA_Lyso_19 CB_Lyso_26 1 1.221305e-02 1.097105e-04 ; 0.455936 3.398915e-01 9.978916e-01 2.101225e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 158 220 - CA_Lyso_19 OG1_Lyso_26 1 1.930542e-03 2.786375e-06 ; 0.336171 3.343945e-01 8.967301e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 158 221 - CA_Lyso_19 CG2_Lyso_26 1 9.146662e-03 6.844040e-05 ; 0.442257 3.055996e-01 5.122569e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 158 222 - CA_Lyso_19 C_Lyso_26 1 8.346893e-03 1.255332e-04 ; 0.496827 1.387494e-01 1.997259e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 158 223 - CB_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.970247e-05 ; 0.405393 -1.970247e-05 9.998343e-01 9.988915e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 159 163 - CB_Lyso_19 CA_Lyso_20 1 0.000000e+00 2.564652e-05 ; 0.414399 -2.564652e-05 1.000000e+00 9.999992e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 167 - CB_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.394611e-05 ; 0.412037 -2.394611e-05 5.850182e-01 4.885469e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 159 168 - CB_Lyso_19 CG_Lyso_20 1 0.000000e+00 4.068946e-06 ; 0.355460 -4.068946e-06 2.793202e-03 7.421962e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 169 - CB_Lyso_19 OD1_Lyso_20 1 0.000000e+00 9.776120e-07 ; 0.315632 -9.776120e-07 4.460052e-03 3.161229e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 159 170 - CB_Lyso_19 OD2_Lyso_20 1 0.000000e+00 9.776120e-07 ; 0.315632 -9.776120e-07 4.460052e-03 3.161229e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 159 171 - CB_Lyso_19 C_Lyso_20 1 0.000000e+00 4.363645e-06 ; 0.357537 -4.363645e-06 9.819868e-01 7.207245e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 172 - CB_Lyso_19 O_Lyso_20 1 0.000000e+00 1.514834e-06 ; 0.327364 -1.514834e-06 9.813996e-01 3.780058e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 159 173 - CB_Lyso_19 N_Lyso_21 1 0.000000e+00 3.156859e-06 ; 0.348020 -3.156859e-06 1.695295e-03 1.091087e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 159 174 - CB_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.862244e-04 ; 0.506670 -2.862244e-04 9.263772e-03 1.556839e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 175 - CB_Lyso_19 CB_Lyso_21 1 0.000000e+00 4.586533e-05 ; 0.434968 -4.586533e-05 7.360250e-05 1.080705e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 176 - CB_Lyso_19 CG2_Lyso_21 1 0.000000e+00 2.095925e-05 ; 0.407488 -2.095925e-05 4.996750e-05 6.951937e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 159 178 - CB_Lyso_19 C_Lyso_21 1 0.000000e+00 1.182393e-05 ; 0.388505 -1.182393e-05 1.875000e-07 2.066690e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 179 - CB_Lyso_19 CA_Lyso_22 1 0.000000e+00 4.533481e-05 ; 0.434546 -4.533481e-05 1.822250e-05 9.671285e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 182 - CB_Lyso_19 C_Lyso_22 1 0.000000e+00 9.478846e-06 ; 0.381414 -9.478846e-06 5.047250e-05 4.960700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 188 - CB_Lyso_19 N_Lyso_23 1 7.187625e-03 4.629993e-05 ; 0.431353 2.789527e-01 3.051082e-01 6.739250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 159 190 - CB_Lyso_19 CA_Lyso_23 1 3.912097e-03 1.131249e-05 ; 0.377449 3.382214e-01 9.660058e-01 5.589850e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 159 191 - CB_Lyso_19 C_Lyso_23 1 3.100931e-03 7.104834e-06 ; 0.363087 3.383533e-01 9.684860e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 192 - CB_Lyso_19 O_Lyso_23 1 2.574168e-03 5.084933e-06 ; 0.354221 3.257832e-01 7.584708e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 159 193 - CB_Lyso_19 N_Lyso_24 1 4.308247e-03 1.380061e-05 ; 0.383943 3.362349e-01 9.294021e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 159 194 - CB_Lyso_19 CA_Lyso_24 1 9.423851e-03 6.533580e-05 ; 0.436670 3.398174e-01 9.964561e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 195 - CB_Lyso_19 C_Lyso_24 1 3.724090e-03 1.020098e-05 ; 0.374056 3.398900e-01 9.978633e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 204 - CB_Lyso_19 O_Lyso_24 1 1.299043e-03 1.240962e-06 ; 0.313826 3.399603e-01 9.992286e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 159 205 - CB_Lyso_19 N_Lyso_25 1 6.521683e-03 3.362246e-05 ; 0.415635 3.162495e-01 6.301252e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 159 206 - CB_Lyso_19 CA_Lyso_25 1 1.092043e-02 8.770414e-05 ; 0.447504 3.399380e-01 9.987946e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 207 - CB_Lyso_19 CB_Lyso_25 1 1.154150e-02 1.496575e-04 ; 0.484700 2.225183e-01 1.018273e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 159 208 - CB_Lyso_19 CG_Lyso_25 1 5.841379e-03 3.827933e-05 ; 0.432588 2.228469e-01 1.024800e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 209 - CB_Lyso_19 CD1_Lyso_25 1 4.877126e-03 1.988536e-05 ; 0.399695 2.990435e-01 4.509428e-01 1.176975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 210 - CB_Lyso_19 CD2_Lyso_25 1 4.877126e-03 1.988536e-05 ; 0.399695 2.990435e-01 4.509428e-01 1.176975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 211 - CB_Lyso_19 CE1_Lyso_25 1 4.091264e-03 1.466771e-05 ; 0.391217 2.852940e-01 3.451488e-01 5.289600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 212 - CB_Lyso_19 CE2_Lyso_25 1 4.091264e-03 1.466771e-05 ; 0.391217 2.852940e-01 3.451488e-01 5.289600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 213 - CB_Lyso_19 CZ_Lyso_25 1 4.227837e-03 2.232605e-05 ; 0.417301 2.001542e-01 6.591723e-02 2.824975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 214 - CB_Lyso_19 OH_Lyso_25 1 1.983101e-03 1.031373e-05 ; 0.416241 9.532663e-02 8.584757e-03 8.029600e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 159 215 - CB_Lyso_19 C_Lyso_25 1 3.850453e-03 3.577411e-05 ; 0.458504 1.036084e-01 1.008480e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 159 216 - CB_Lyso_19 CB_Lyso_26 1 1.712933e-02 3.877736e-04 ; 0.531871 1.891658e-01 5.323554e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 159 220 - CB_Lyso_19 OG1_Lyso_26 1 3.997504e-03 2.502449e-05 ; 0.429302 1.596440e-01 2.998399e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 159 221 - CB_Lyso_19 CG2_Lyso_26 1 3.670342e-03 4.649363e-05 ; 0.482815 7.243688e-02 5.500770e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 159 222 - CG_Lyso_19 O_Lyso_19 1 0.000000e+00 1.304877e-05 ; 0.391710 -1.304877e-05 9.499576e-01 9.658985e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 160 165 - CG_Lyso_19 N_Lyso_20 1 0.000000e+00 1.379188e-05 ; 0.393522 -1.379188e-05 9.998665e-01 9.945000e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 166 - CG_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.122988e-04 ; 0.468667 -1.122988e-04 9.251031e-01 8.266697e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 167 - CG_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.201872e-04 ; 0.471326 -1.201872e-04 2.327490e-02 1.748057e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 160 168 - CG_Lyso_19 CG_Lyso_20 1 0.000000e+00 5.803218e-06 ; 0.366133 -5.803218e-06 4.480875e-04 3.585714e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 169 - CG_Lyso_19 OD1_Lyso_20 1 0.000000e+00 1.883529e-06 ; 0.333361 -1.883529e-06 1.216877e-03 1.755194e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 160 170 - CG_Lyso_19 OD2_Lyso_20 1 0.000000e+00 1.883529e-06 ; 0.333361 -1.883529e-06 1.216877e-03 1.755194e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 160 171 - CG_Lyso_19 C_Lyso_20 1 0.000000e+00 1.655476e-05 ; 0.399555 -1.655476e-05 7.170123e-02 3.085103e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 172 - CG_Lyso_19 O_Lyso_20 1 0.000000e+00 4.014287e-06 ; 0.355059 -4.014287e-06 1.003094e-01 2.457488e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 160 173 - CG_Lyso_19 N_Lyso_21 1 0.000000e+00 3.281911e-06 ; 0.349149 -3.281911e-06 6.389625e-04 5.056245e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 174 - CG_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.230222e-05 ; 0.409602 -2.230222e-05 3.012110e-03 1.266497e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 175 - CG_Lyso_19 C_Lyso_22 1 0.000000e+00 1.261952e-05 ; 0.390619 -1.261952e-05 1.902500e-06 3.255900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 188 - CG_Lyso_19 N_Lyso_23 1 4.063025e-03 2.286623e-05 ; 0.421752 1.804864e-01 4.496807e-02 2.538250e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 190 - CG_Lyso_19 CA_Lyso_23 1 4.528040e-03 1.519719e-05 ; 0.386939 3.372852e-01 9.485788e-01 4.299975e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 160 191 - CG_Lyso_19 C_Lyso_23 1 2.499726e-03 4.609093e-06 ; 0.350177 3.389295e-01 9.793980e-01 1.073475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 192 - CG_Lyso_19 O_Lyso_23 1 1.461465e-03 1.593723e-06 ; 0.320827 3.350456e-01 9.081544e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 160 193 - CG_Lyso_19 N_Lyso_24 1 3.669091e-03 1.008024e-05 ; 0.374242 3.338767e-01 8.877461e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 194 - CG_Lyso_19 CA_Lyso_24 1 6.797639e-03 3.401682e-05 ; 0.413577 3.395960e-01 9.921753e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 195 - CG_Lyso_19 CB_Lyso_24 1 1.007427e-02 1.585041e-04 ; 0.500577 1.600763e-01 3.023709e-02 9.616500e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 160 196 - CG_Lyso_19 C_Lyso_24 1 2.658262e-03 5.205807e-06 ; 0.353711 3.393498e-01 9.874357e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 204 - CG_Lyso_19 O_Lyso_24 1 1.595203e-03 1.877249e-06 ; 0.324926 3.388830e-01 9.785138e-01 1.363250e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 160 205 - CG_Lyso_19 N_Lyso_25 1 3.580034e-03 9.554771e-06 ; 0.372439 3.353467e-01 9.134875e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 206 - CG_Lyso_19 CA_Lyso_25 1 5.377482e-03 2.128764e-05 ; 0.397733 3.396021e-01 9.922927e-01 2.499725e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 207 - CG_Lyso_19 CB_Lyso_25 1 1.162588e-02 1.014790e-04 ; 0.453759 3.329781e-01 8.723679e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 160 208 - CG_Lyso_19 CG_Lyso_25 1 4.914430e-03 1.791413e-05 ; 0.392302 3.370471e-01 9.441978e-01 1.975000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 209 - CG_Lyso_19 CD1_Lyso_25 1 1.700606e-03 2.224229e-06 ; 0.330696 3.250634e-01 7.479284e-01 4.443700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 210 - CG_Lyso_19 CD2_Lyso_25 1 1.700606e-03 2.224229e-06 ; 0.330696 3.250634e-01 7.479284e-01 4.443700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 211 - CG_Lyso_19 CE1_Lyso_25 1 1.639635e-03 2.065512e-06 ; 0.328635 3.253917e-01 7.527180e-01 5.082250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 212 - CG_Lyso_19 CE2_Lyso_25 1 1.639635e-03 2.065512e-06 ; 0.328635 3.253917e-01 7.527180e-01 5.082250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 213 - CG_Lyso_19 CZ_Lyso_25 1 4.281878e-03 1.363158e-05 ; 0.383547 3.362501e-01 9.296771e-01 3.705925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 214 - CG_Lyso_19 OH_Lyso_25 1 4.866391e-03 2.120253e-05 ; 0.404138 2.792328e-01 3.067748e-01 4.996800e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 160 215 - CG_Lyso_19 C_Lyso_25 1 7.928679e-03 7.793262e-05 ; 0.462828 2.016612e-01 6.787754e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 160 216 - CG_Lyso_19 N_Lyso_26 1 2.603583e-03 2.026883e-05 ; 0.445187 8.360919e-02 6.835557e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 160 218 - CG_Lyso_19 CA_Lyso_26 1 0.000000e+00 3.603371e-05 ; 0.426310 -3.603371e-05 5.595200e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 219 - CG_Lyso_19 CB_Lyso_26 1 0.000000e+00 3.424088e-05 ; 0.424501 -3.424088e-05 8.121300e-04 2.501775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 220 - CG_Lyso_19 OG1_Lyso_26 1 0.000000e+00 4.070923e-06 ; 0.355474 -4.070923e-06 6.319250e-05 2.499925e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 160 221 - CG_Lyso_19 CG2_Lyso_26 1 0.000000e+00 1.774203e-05 ; 0.401868 -1.774203e-05 3.782750e-05 1.049600e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 160 222 - CG_Lyso_19 CA_Lyso_37 1 0.000000e+00 4.820930e-05 ; 0.436778 -4.820930e-05 4.455750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 160 298 - CD_Lyso_19 C_Lyso_19 1 0.000000e+00 4.098487e-05 ; 0.430909 -4.098487e-05 9.965171e-01 9.941847e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 164 - CD_Lyso_19 O_Lyso_19 1 0.000000e+00 1.209227e-05 ; 0.389232 -1.209227e-05 1.903962e-02 2.640817e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 161 165 - CD_Lyso_19 N_Lyso_20 1 0.000000e+00 3.543421e-05 ; 0.425715 -3.543421e-05 5.134188e-02 3.398551e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 166 - CD_Lyso_19 CA_Lyso_20 1 0.000000e+00 2.085070e-04 ; 0.493469 -2.085070e-04 4.464010e-02 2.883834e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 161 167 - CD_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.686781e-05 ; 0.400180 -1.686781e-05 3.890750e-05 3.019814e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 161 168 - CD_Lyso_19 C_Lyso_20 1 0.000000e+00 2.770935e-06 ; 0.344259 -2.770935e-06 5.157105e-03 5.287110e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 172 - CD_Lyso_19 O_Lyso_20 1 0.000000e+00 5.915675e-06 ; 0.366719 -5.915675e-06 3.361475e-02 8.864631e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 161 173 - CD_Lyso_19 N_Lyso_21 1 0.000000e+00 5.344780e-06 ; 0.363631 -5.344780e-06 1.067500e-06 7.417060e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 174 - CD_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.438590e-05 ; 0.412662 -2.438590e-05 4.852575e-04 4.126388e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 161 175 - CD_Lyso_19 C_Lyso_22 1 0.000000e+00 1.102331e-05 ; 0.386242 -1.102331e-05 1.006750e-05 2.515000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 188 - CD_Lyso_19 N_Lyso_23 1 4.968272e-03 3.454182e-05 ; 0.436874 1.786510e-01 4.339143e-02 4.556200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 190 - CD_Lyso_19 CA_Lyso_23 1 3.633077e-03 9.749900e-06 ; 0.372781 3.384457e-01 9.702288e-01 8.640825e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 161 191 - CD_Lyso_19 C_Lyso_23 1 2.726363e-03 5.479962e-06 ; 0.355249 3.391017e-01 9.826837e-01 2.497925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 192 - CD_Lyso_19 O_Lyso_23 1 1.113018e-03 9.160355e-07 ; 0.306127 3.380896e-01 9.635323e-01 4.087500e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 161 193 - CD_Lyso_19 N_Lyso_24 1 5.489931e-03 2.378542e-05 ; 0.403761 3.167838e-01 6.367058e-01 4.702750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 194 - CD_Lyso_19 CA_Lyso_24 1 1.076491e-02 8.586198e-05 ; 0.446991 3.374116e-01 9.509138e-01 7.475925e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 161 195 - CD_Lyso_19 CB_Lyso_24 1 4.663962e-03 6.872122e-05 ; 0.495134 7.913326e-02 6.265772e-03 4.082975e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 161 196 - CD_Lyso_19 C_Lyso_24 1 4.276129e-03 1.408418e-05 ; 0.385727 3.245712e-01 7.408048e-01 1.929750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 204 - CD_Lyso_19 O_Lyso_24 1 1.577554e-03 2.328947e-06 ; 0.337439 2.671462e-01 2.425205e-01 2.515150e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 161 205 - CD_Lyso_19 N_Lyso_25 1 3.639164e-03 1.241180e-05 ; 0.387977 2.667525e-01 2.406707e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 206 - CD_Lyso_19 CA_Lyso_25 1 1.400169e-02 1.500416e-04 ; 0.469539 3.266547e-01 7.714332e-01 5.011550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 161 207 - CD_Lyso_19 CB_Lyso_25 1 1.019083e-02 1.123651e-04 ; 0.471777 2.310617e-01 1.202303e-01 2.497650e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 161 208 - CD_Lyso_19 CG_Lyso_25 1 6.345554e-03 3.323493e-05 ; 0.416729 3.028896e-01 4.859613e-01 2.295250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 209 - CD_Lyso_19 CD1_Lyso_25 1 3.716840e-03 1.100644e-05 ; 0.378947 3.137912e-01 6.007120e-01 6.790550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 210 - CD_Lyso_19 CD2_Lyso_25 1 3.716840e-03 1.100644e-05 ; 0.378947 3.137912e-01 6.007120e-01 6.790550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 211 - CD_Lyso_19 CE1_Lyso_25 1 2.476822e-03 4.728415e-06 ; 0.352211 3.243499e-01 7.376236e-01 8.969300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 212 - CD_Lyso_19 CE2_Lyso_25 1 2.476822e-03 4.728415e-06 ; 0.352211 3.243499e-01 7.376236e-01 8.969300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 213 - CD_Lyso_19 CZ_Lyso_25 1 3.438229e-03 8.769057e-06 ; 0.369632 3.370209e-01 9.437157e-01 8.054625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 214 - CD_Lyso_19 OH_Lyso_25 1 3.124803e-03 7.891054e-06 ; 0.369022 3.093501e-01 6.378312e-01 1.556815e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 161 215 - CD_Lyso_19 N_Lyso_26 1 0.000000e+00 5.519040e-06 ; 0.364604 -5.519040e-06 4.888750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 161 218 - CD_Lyso_19 CB_Lyso_37 1 0.000000e+00 1.692343e-05 ; 0.400289 -1.692343e-05 2.636225e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 161 299 - CD_Lyso_19 CG_Lyso_37 1 0.000000e+00 2.034035e-05 ; 0.406471 -2.034035e-05 4.993000e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 161 300 - CD_Lyso_19 CD_Lyso_37 1 0.000000e+00 2.474708e-05 ; 0.413168 -2.474708e-05 5.840000e-06 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 161 301 - CD_Lyso_19 C_Lyso_37 1 0.000000e+00 8.942845e-06 ; 0.379568 -8.942845e-06 8.831500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 161 302 - CD_Lyso_19 O_Lyso_37 1 0.000000e+00 2.780601e-06 ; 0.344359 -2.780601e-06 1.094025e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 161 303 - CD_Lyso_19 CD1_Lyso_39 1 0.000000e+00 2.269844e-05 ; 0.410204 -2.269844e-05 2.200000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 161 314 - CE_Lyso_19 C_Lyso_19 1 0.000000e+00 3.526831e-05 ; 0.425548 -3.526831e-05 5.960763e-02 3.427863e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 164 - CE_Lyso_19 O_Lyso_19 1 0.000000e+00 1.512469e-06 ; 0.327321 -1.512469e-06 2.057450e-03 5.252563e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 165 - CE_Lyso_19 N_Lyso_20 1 0.000000e+00 2.495864e-06 ; 0.341273 -2.495864e-06 2.301955e-03 6.636765e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 166 - CE_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.757941e-05 ; 0.401560 -1.757941e-05 4.500600e-03 9.185100e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 167 - CE_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.604737e-05 ; 0.398520 -1.604737e-05 2.677250e-05 1.467509e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 162 168 - CE_Lyso_19 C_Lyso_20 1 0.000000e+00 2.916699e-06 ; 0.345733 -2.916699e-06 2.709815e-03 2.783142e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 172 - CE_Lyso_19 O_Lyso_20 1 0.000000e+00 1.040557e-06 ; 0.317277 -1.040557e-06 1.353894e-02 6.278834e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 173 - CE_Lyso_19 N_Lyso_21 1 0.000000e+00 5.815750e-06 ; 0.366199 -5.815750e-06 9.379000e-05 4.399520e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 174 - CE_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.882094e-05 ; 0.403850 -1.882094e-05 1.719647e-03 4.241076e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 175 - CE_Lyso_19 CB_Lyso_21 1 0.000000e+00 5.271857e-05 ; 0.440045 -5.271857e-05 1.532000e-05 3.988968e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 176 - CE_Lyso_19 C_Lyso_21 1 0.000000e+00 9.243363e-06 ; 0.380615 -9.243363e-06 1.602675e-04 3.339902e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 179 - CE_Lyso_19 O_Lyso_21 1 0.000000e+00 3.562608e-06 ; 0.351545 -3.562608e-06 2.004500e-05 7.716767e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 180 - CE_Lyso_19 CA_Lyso_22 1 0.000000e+00 2.174656e-05 ; 0.408742 -2.174656e-05 1.365300e-04 5.852782e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 182 - CE_Lyso_19 C_Lyso_22 1 0.000000e+00 7.265744e-06 ; 0.373055 -7.265744e-06 5.085075e-04 1.682625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 188 - CE_Lyso_19 O_Lyso_22 1 0.000000e+00 4.475050e-06 ; 0.358289 -4.475050e-06 4.900000e-07 1.561740e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 189 - CE_Lyso_19 N_Lyso_23 1 3.408812e-03 1.906145e-05 ; 0.421301 1.524019e-01 2.604531e-02 3.845375e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 190 - CE_Lyso_19 CA_Lyso_23 1 2.671071e-03 6.286130e-06 ; 0.364712 2.837446e-01 7.766196e-01 3.118740e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 162 191 - CE_Lyso_19 C_Lyso_23 1 2.545565e-03 4.910541e-06 ; 0.352824 3.298976e-01 8.216461e-01 3.313525e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 192 - CE_Lyso_19 O_Lyso_23 1 8.074346e-04 4.911559e-07 ; 0.291084 3.318450e-01 8.533574e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 193 - CE_Lyso_19 N_Lyso_24 1 3.200617e-03 9.629594e-06 ; 0.379952 2.659497e-01 2.369428e-01 5.912250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 194 - CE_Lyso_19 CA_Lyso_24 1 8.668516e-03 5.807189e-05 ; 0.434180 3.234920e-01 7.254206e-01 3.896800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 195 - CE_Lyso_19 CB_Lyso_24 1 5.109085e-03 6.454267e-05 ; 0.482596 1.011066e-01 9.605935e-03 8.078450e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 162 196 - CE_Lyso_19 CD1_Lyso_24 1 0.000000e+00 9.995785e-06 ; 0.383105 -9.995785e-06 2.942500e-05 1.297697e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 198 - CE_Lyso_19 CD2_Lyso_24 1 0.000000e+00 9.995785e-06 ; 0.383105 -9.995785e-06 2.942500e-05 1.297697e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 199 - CE_Lyso_19 C_Lyso_24 1 3.036547e-03 8.025483e-06 ; 0.371834 2.872294e-01 3.583861e-01 3.030500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 204 - CE_Lyso_19 O_Lyso_24 1 6.970526e-04 7.183671e-07 ; 0.317819 1.690927e-01 3.603161e-02 1.042250e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 205 - CE_Lyso_19 N_Lyso_25 1 2.957562e-03 8.610714e-06 ; 0.377877 2.539619e-01 1.876751e-01 2.501775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 206 - CE_Lyso_19 CA_Lyso_25 1 1.462620e-02 1.725659e-04 ; 0.477131 3.099187e-01 5.571375e-01 7.878575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 207 - CE_Lyso_19 CB_Lyso_25 1 1.141862e-02 1.242035e-04 ; 0.470710 2.624422e-01 2.213212e-01 1.249910e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 162 208 - CE_Lyso_19 CG_Lyso_25 1 4.346056e-03 1.477563e-05 ; 0.387771 3.195838e-01 6.723334e-01 5.003050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 209 - CE_Lyso_19 CD1_Lyso_25 1 2.784406e-03 5.969620e-06 ; 0.359089 3.246822e-01 7.424056e-01 1.134742e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 210 - CE_Lyso_19 CD2_Lyso_25 1 2.784406e-03 5.969620e-06 ; 0.359089 3.246822e-01 7.424056e-01 1.134742e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 211 - CE_Lyso_19 CE1_Lyso_25 1 1.134347e-03 9.658829e-07 ; 0.307867 3.330483e-01 8.735593e-01 1.278977e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 212 - CE_Lyso_19 CE2_Lyso_25 1 1.134347e-03 9.658829e-07 ; 0.307867 3.330483e-01 8.735593e-01 1.278977e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 213 - CE_Lyso_19 CZ_Lyso_25 1 1.056195e-03 8.317576e-07 ; 0.303885 3.352983e-01 9.126294e-01 1.020995e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 214 - CE_Lyso_19 OH_Lyso_25 1 8.144253e-04 5.477072e-07 ; 0.295994 3.027569e-01 8.521850e-01 2.364532e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 162 215 - CE_Lyso_19 C_Lyso_25 1 0.000000e+00 9.473358e-06 ; 0.381395 -9.473358e-06 5.076250e-05 1.883700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 216 - CE_Lyso_19 CA_Lyso_36 1 0.000000e+00 5.465096e-05 ; 0.441367 -5.465096e-05 1.168250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 292 - CE_Lyso_19 C_Lyso_36 1 0.000000e+00 8.453729e-06 ; 0.377793 -8.453729e-06 1.471500e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 162 295 - CE_Lyso_19 O_Lyso_36 1 0.000000e+00 2.436820e-06 ; 0.340593 -2.436820e-06 3.378650e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 296 - CE_Lyso_19 N_Lyso_37 1 0.000000e+00 4.884569e-06 ; 0.360913 -4.884569e-06 1.530275e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 162 297 - CE_Lyso_19 CA_Lyso_37 1 1.342345e-02 1.861154e-04 ; 0.490140 2.420392e-01 1.488398e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 298 - CE_Lyso_19 CB_Lyso_37 1 4.024384e-03 3.749220e-05 ; 0.458712 1.079936e-01 1.098248e-02 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 162 299 - CE_Lyso_19 CG_Lyso_37 1 0.000000e+00 1.586580e-05 ; 0.398142 -1.586580e-05 4.412175e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 162 300 - CE_Lyso_19 CD_Lyso_37 1 0.000000e+00 1.831291e-05 ; 0.402930 -1.831291e-05 1.340075e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 162 301 - CE_Lyso_19 O_Lyso_37 1 1.915260e-03 7.680528e-06 ; 0.398591 1.194000e-01 1.370971e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 162 303 - CE_Lyso_19 CA_Lyso_38 1 0.000000e+00 5.603217e-05 ; 0.442286 -5.603217e-05 8.767500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 305 - CE_Lyso_19 CA_Lyso_39 1 0.000000e+00 8.114113e-05 ; 0.456146 -8.114113e-05 4.750000e-08 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 311 - CE_Lyso_19 CG_Lyso_39 1 0.000000e+00 3.602447e-05 ; 0.426301 -3.602447e-05 5.605950e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 162 313 - CE_Lyso_19 CD1_Lyso_39 1 0.000000e+00 1.571215e-05 ; 0.397820 -1.571215e-05 1.212700e-04 9.132500e-06 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 162 314 - CE_Lyso_19 CD2_Lyso_39 1 0.000000e+00 1.513907e-05 ; 0.396590 -1.513907e-05 1.684975e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 162 315 - NZ_Lyso_19 C_Lyso_19 1 0.000000e+00 1.817725e-06 ; 0.332374 -1.817725e-06 8.103900e-04 3.562685e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 164 - NZ_Lyso_19 O_Lyso_19 1 0.000000e+00 1.003136e-06 ; 0.316310 -1.003136e-06 1.413075e-04 1.826949e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 165 - NZ_Lyso_19 N_Lyso_20 1 0.000000e+00 1.214208e-06 ; 0.321384 -1.214208e-06 1.775100e-04 1.460995e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 163 166 - NZ_Lyso_19 CA_Lyso_20 1 0.000000e+00 9.464291e-06 ; 0.381365 -9.464291e-06 6.256775e-04 3.160881e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 167 - NZ_Lyso_19 C_Lyso_20 1 0.000000e+00 1.793532e-06 ; 0.332003 -1.793532e-06 7.618400e-04 2.196227e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 172 - NZ_Lyso_19 O_Lyso_20 1 0.000000e+00 1.505856e-06 ; 0.327202 -1.505856e-06 1.785857e-03 4.076526e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 173 - NZ_Lyso_19 N_Lyso_21 1 0.000000e+00 2.065876e-06 ; 0.335938 -2.065876e-06 3.402050e-04 3.939182e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 163 174 - NZ_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.174014e-05 ; 0.388275 -1.174014e-05 7.769800e-04 2.897743e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 175 - NZ_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.468955e-05 ; 0.395595 -1.468955e-05 1.349125e-04 2.647016e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 176 - NZ_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.218880e-05 ; 0.389490 -1.218880e-05 4.998500e-05 2.152270e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 163 178 - NZ_Lyso_19 C_Lyso_21 1 0.000000e+00 2.980757e-06 ; 0.346360 -2.980757e-06 5.068275e-04 1.187347e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 179 - NZ_Lyso_19 O_Lyso_21 1 0.000000e+00 1.144613e-06 ; 0.319807 -1.144613e-06 3.029625e-04 3.856995e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 180 - NZ_Lyso_19 N_Lyso_22 1 0.000000e+00 2.897264e-06 ; 0.345541 -2.897264e-06 3.030000e-06 9.967875e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 163 181 - NZ_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.908972e-05 ; 0.404328 -1.908972e-05 1.901600e-04 4.067752e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 182 - NZ_Lyso_19 C_Lyso_22 1 0.000000e+00 3.157699e-06 ; 0.348028 -3.157699e-06 3.230400e-04 9.213575e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 188 - NZ_Lyso_19 O_Lyso_22 1 0.000000e+00 1.515496e-06 ; 0.327376 -1.515496e-06 8.242500e-06 2.038435e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 189 - NZ_Lyso_19 CA_Lyso_23 1 3.244515e-03 1.008563e-05 ; 0.382025 2.609375e-01 3.859561e-01 2.414990e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 163 191 - NZ_Lyso_19 C_Lyso_23 1 2.456158e-03 5.380722e-06 ; 0.360383 2.802929e-01 3.131644e-01 2.604125e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 192 - NZ_Lyso_19 O_Lyso_23 1 3.833012e-04 1.179263e-07 ; 0.259823 3.114653e-01 5.741485e-01 2.501725e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 193 - NZ_Lyso_19 N_Lyso_24 1 1.737488e-03 5.850141e-06 ; 0.387145 1.290082e-01 1.652607e-02 1.935200e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 163 194 - NZ_Lyso_19 CA_Lyso_24 1 4.678852e-03 2.719529e-05 ; 0.424026 2.012449e-01 6.733024e-02 5.424700e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 195 - NZ_Lyso_19 CB_Lyso_24 1 0.000000e+00 7.219720e-06 ; 0.372858 -7.219720e-06 5.316650e-04 9.784975e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 163 196 - NZ_Lyso_19 CD1_Lyso_24 1 0.000000e+00 3.855159e-06 ; 0.353864 -3.855159e-06 6.957750e-05 1.709730e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 198 - NZ_Lyso_19 CD2_Lyso_24 1 0.000000e+00 3.855159e-06 ; 0.353864 -3.855159e-06 6.957750e-05 1.709730e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 199 - NZ_Lyso_19 C_Lyso_24 1 1.657212e-03 6.104957e-06 ; 0.392992 1.124640e-01 1.197990e-02 5.530000e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 204 - NZ_Lyso_19 O_Lyso_24 1 0.000000e+00 8.604986e-07 ; 0.312293 -8.604986e-07 1.025157e-03 1.267450e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 205 - NZ_Lyso_19 CA_Lyso_25 1 3.509958e-03 3.492341e-05 ; 0.463770 8.819158e-02 7.472610e-03 7.492700e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 207 - NZ_Lyso_19 CG_Lyso_25 1 1.623720e-03 5.118256e-06 ; 0.382915 1.287776e-01 1.645212e-02 8.993800e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 209 - NZ_Lyso_19 CD1_Lyso_25 1 1.865527e-03 4.407948e-06 ; 0.364955 1.973815e-01 6.245734e-02 1.035018e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 210 - NZ_Lyso_19 CD2_Lyso_25 1 1.865527e-03 4.407948e-06 ; 0.364955 1.973815e-01 6.245734e-02 1.035018e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 211 - NZ_Lyso_19 CE1_Lyso_25 1 2.238854e-03 4.104137e-06 ; 0.349837 3.053302e-01 5.095806e-01 1.319910e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 212 - NZ_Lyso_19 CE2_Lyso_25 1 2.238854e-03 4.104137e-06 ; 0.349837 3.053302e-01 5.095806e-01 1.319910e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 213 - NZ_Lyso_19 CZ_Lyso_25 1 2.282440e-03 4.239770e-06 ; 0.350610 3.071824e-01 7.461152e-01 1.899520e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 214 - NZ_Lyso_19 OH_Lyso_25 1 8.448137e-04 5.659821e-07 ; 0.295806 3.152529e-01 7.276965e-01 1.583552e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 163 215 - NZ_Lyso_19 O_Lyso_35 1 0.000000e+00 1.306404e-06 ; 0.323350 -1.306404e-06 2.896000e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 290 - NZ_Lyso_19 CA_Lyso_36 1 0.000000e+00 2.256201e-05 ; 0.409998 -2.256201e-05 1.082000e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 292 - NZ_Lyso_19 C_Lyso_36 1 0.000000e+00 3.322380e-06 ; 0.349506 -3.322380e-06 2.124250e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 295 - NZ_Lyso_19 O_Lyso_36 1 0.000000e+00 9.324279e-07 ; 0.314389 -9.324279e-07 5.766625e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 296 - NZ_Lyso_19 N_Lyso_37 1 0.000000e+00 1.931004e-06 ; 0.334053 -1.931004e-06 2.098575e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 163 297 - NZ_Lyso_19 CA_Lyso_37 1 5.793700e-03 3.662422e-05 ; 0.430000 2.291308e-01 1.157997e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 298 - NZ_Lyso_19 CB_Lyso_37 1 3.180365e-03 1.548207e-05 ; 0.411679 1.633297e-01 3.221180e-02 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 163 299 - NZ_Lyso_19 CG_Lyso_37 1 0.000000e+00 5.711442e-06 ; 0.365647 -5.711442e-06 1.133612e-03 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 163 300 - NZ_Lyso_19 CD_Lyso_37 1 0.000000e+00 7.424916e-06 ; 0.373730 -7.424916e-06 1.481775e-04 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 163 301 - NZ_Lyso_19 C_Lyso_37 1 1.431275e-03 7.071973e-06 ; 0.412702 7.241782e-02 5.498732e-03 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 163 302 - NZ_Lyso_19 O_Lyso_37 1 6.859484e-04 9.716370e-07 ; 0.335121 1.210651e-01 1.416086e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 163 303 - NZ_Lyso_19 CA_Lyso_38 1 0.000000e+00 2.447203e-05 ; 0.412784 -2.447203e-05 4.110000e-06 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 305 - NZ_Lyso_19 CG_Lyso_39 1 0.000000e+00 1.897569e-05 ; 0.404126 -1.897569e-05 6.661250e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 163 313 - NZ_Lyso_19 CD1_Lyso_39 1 0.000000e+00 6.638072e-06 ; 0.370257 -6.638072e-06 9.230500e-05 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 163 314 - NZ_Lyso_19 CD2_Lyso_39 1 0.000000e+00 7.159664e-06 ; 0.372598 -7.159664e-06 4.448250e-05 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 163 315 - C_Lyso_19 CG_Lyso_20 1 0.000000e+00 1.340540e-05 ; 0.392591 -1.340540e-05 9.341500e-01 9.299988e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 164 169 - C_Lyso_19 OD1_Lyso_20 1 0.000000e+00 6.323834e-06 ; 0.368764 -6.323834e-06 2.211873e-01 3.538368e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 164 170 - C_Lyso_19 OD2_Lyso_20 1 0.000000e+00 6.323834e-06 ; 0.368764 -6.323834e-06 2.211873e-01 3.538368e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 164 171 - C_Lyso_19 O_Lyso_20 1 0.000000e+00 4.882865e-07 ; 0.297890 -4.882865e-07 9.992202e-01 9.549365e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 164 173 - C_Lyso_19 N_Lyso_21 1 0.000000e+00 2.585211e-05 ; 0.414675 -2.585211e-05 9.829030e-01 9.845160e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 164 174 - C_Lyso_19 CA_Lyso_21 1 0.000000e+00 6.146141e-05 ; 0.445708 -6.146141e-05 6.233378e-01 8.930323e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 175 - C_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.533699e-05 ; 0.397019 -1.533699e-05 2.933900e-04 3.308921e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 176 - C_Lyso_19 CG2_Lyso_21 1 0.000000e+00 6.687126e-06 ; 0.370484 -6.687126e-06 3.613000e-05 1.528606e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 164 178 - C_Lyso_19 C_Lyso_21 1 0.000000e+00 3.860311e-06 ; 0.353904 -3.860311e-06 3.320000e-06 3.752365e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 164 179 - C_Lyso_19 CA_Lyso_23 1 9.172458e-03 6.931144e-05 ; 0.442982 3.034635e-01 4.914155e-01 2.977250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 164 191 - C_Lyso_19 C_Lyso_23 1 5.872497e-03 3.454447e-05 ; 0.424873 2.495784e-01 1.723406e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 164 192 - C_Lyso_19 O_Lyso_23 1 0.000000e+00 9.994236e-07 ; 0.316213 -9.994236e-07 3.386925e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 164 193 - C_Lyso_19 N_Lyso_24 1 4.740994e-03 2.161630e-05 ; 0.407210 2.599546e-01 2.108700e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 164 194 - C_Lyso_19 CA_Lyso_24 1 1.589152e-02 1.904952e-04 ; 0.478395 3.314261e-01 8.464340e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 195 - C_Lyso_19 CB_Lyso_24 1 0.000000e+00 1.571726e-05 ; 0.397830 -1.571726e-05 7.500000e-08 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 164 196 - C_Lyso_19 C_Lyso_24 1 6.484385e-03 3.116817e-05 ; 0.410809 3.372612e-01 9.481359e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 164 204 - C_Lyso_19 O_Lyso_24 1 1.247742e-03 1.145740e-06 ; 0.311765 3.397062e-01 9.943032e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 164 205 - C_Lyso_19 N_Lyso_25 1 0.000000e+00 2.431848e-06 ; 0.340535 -2.431848e-06 2.344750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 164 206 - C_Lyso_19 CA_Lyso_25 1 1.676773e-02 2.253532e-04 ; 0.487601 3.119069e-01 5.790994e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 207 - C_Lyso_19 C_Lyso_25 1 0.000000e+00 4.226541e-06 ; 0.356587 -4.226541e-06 2.137250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 164 216 - C_Lyso_19 N_Lyso_26 1 2.023533e-03 1.022725e-05 ; 0.414262 1.000925e-01 9.418380e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 164 218 - C_Lyso_19 CA_Lyso_26 1 1.374189e-02 1.889754e-04 ; 0.489470 2.498203e-01 1.731531e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 219 - C_Lyso_19 CB_Lyso_26 1 9.906982e-03 7.348498e-05 ; 0.441614 3.339059e-01 8.882505e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 164 220 - C_Lyso_19 OG1_Lyso_26 1 1.199592e-03 1.125538e-06 ; 0.312887 3.196295e-01 6.729317e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 164 221 - C_Lyso_19 CG2_Lyso_26 1 3.188332e-03 9.744639e-06 ; 0.380949 2.607962e-01 2.143492e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 164 222 - O_Lyso_19 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 165 - O_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.227502e-05 ; 0.389719 -1.227502e-05 9.999962e-01 9.997673e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 165 168 - O_Lyso_19 CG_Lyso_20 1 0.000000e+00 8.357037e-07 ; 0.311533 -8.357037e-07 3.452742e-03 2.142174e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 165 169 - O_Lyso_19 OD1_Lyso_20 1 0.000000e+00 1.240619e-05 ; 0.390065 -1.240619e-05 2.471597e-02 3.324078e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 165 170 - O_Lyso_19 OD2_Lyso_20 1 0.000000e+00 1.240619e-05 ; 0.390065 -1.240619e-05 2.471597e-02 3.324078e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 165 171 - O_Lyso_19 C_Lyso_20 1 0.000000e+00 1.340873e-06 ; 0.324053 -1.340873e-06 1.000000e+00 9.974868e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 165 172 - O_Lyso_19 O_Lyso_20 1 0.000000e+00 1.275036e-06 ; 0.322696 -1.275036e-06 9.997845e-01 9.650224e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 165 173 - O_Lyso_19 N_Lyso_21 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.193454e-01 8.236626e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 165 174 - O_Lyso_19 CA_Lyso_21 1 0.000000e+00 3.651036e-05 ; 0.426777 -3.651036e-05 1.264818e-01 6.698701e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 165 175 - O_Lyso_19 CB_Lyso_21 1 0.000000e+00 4.533812e-06 ; 0.358678 -4.533812e-06 1.308607e-03 3.569564e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 165 176 - O_Lyso_19 OG1_Lyso_21 1 0.000000e+00 8.941996e-07 ; 0.313295 -8.941996e-07 6.065500e-05 1.134335e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 165 177 - O_Lyso_19 CG2_Lyso_21 1 0.000000e+00 2.958475e-06 ; 0.346143 -2.958475e-06 5.968800e-04 2.257889e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 165 178 - O_Lyso_19 O_Lyso_21 1 0.000000e+00 9.380107e-06 ; 0.381081 -9.380107e-06 4.999250e-05 7.478792e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 165 180 - O_Lyso_19 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 186 - O_Lyso_19 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 187 - O_Lyso_19 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 189 - O_Lyso_19 CA_Lyso_23 1 0.000000e+00 2.408692e-06 ; 0.340263 -2.408692e-06 5.407925e-04 1.962960e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 165 191 - O_Lyso_19 O_Lyso_23 1 0.000000e+00 4.493555e-06 ; 0.358412 -4.493555e-06 5.002750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 165 193 - O_Lyso_19 O_Lyso_24 1 7.635018e-03 4.361012e-05 ; 0.422795 3.341742e-01 8.928960e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 165 205 - O_Lyso_19 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 217 - O_Lyso_19 CB_Lyso_26 1 4.638480e-03 3.412492e-05 ; 0.441011 1.576231e-01 2.882855e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 165 220 - O_Lyso_19 OG1_Lyso_26 1 1.194408e-03 1.567329e-06 ; 0.330878 2.275545e-01 1.123040e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 165 221 - O_Lyso_19 CG2_Lyso_26 1 1.018410e-03 2.426716e-06 ; 0.365468 1.068479e-01 1.074053e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 165 222 - O_Lyso_19 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 224 - O_Lyso_19 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 232 - O_Lyso_19 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 236 - O_Lyso_19 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 244 - O_Lyso_19 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 248 - O_Lyso_19 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 258 - O_Lyso_19 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 266 - O_Lyso_19 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 274 - O_Lyso_19 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 281 - O_Lyso_19 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 290 - O_Lyso_19 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 296 - O_Lyso_19 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 303 - O_Lyso_19 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 309 - O_Lyso_19 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 317 - O_Lyso_19 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 322 - O_Lyso_19 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 325 - O_Lyso_19 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 330 - O_Lyso_19 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 335 - O_Lyso_19 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 344 - O_Lyso_19 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 350 - O_Lyso_19 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 356 - O_Lyso_19 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 357 - O_Lyso_19 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 359 - O_Lyso_19 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 367 - O_Lyso_19 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 372 - O_Lyso_19 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 373 - O_Lyso_19 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 375 - O_Lyso_19 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 384 - O_Lyso_19 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 389 - O_Lyso_19 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 397 - O_Lyso_19 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 401 - O_Lyso_19 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 412 - O_Lyso_19 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 417 - O_Lyso_19 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 420 - O_Lyso_19 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 427 - O_Lyso_19 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 432 - O_Lyso_19 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 435 - O_Lyso_19 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 439 - O_Lyso_19 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 446 - O_Lyso_19 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 454 - O_Lyso_19 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 461 - O_Lyso_19 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 470 - O_Lyso_19 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 475 - O_Lyso_19 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 476 - O_Lyso_19 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 478 - O_Lyso_19 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 484 - O_Lyso_19 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 485 - O_Lyso_19 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 487 - O_Lyso_19 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 492 - O_Lyso_19 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 498 - O_Lyso_19 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 499 - O_Lyso_19 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 501 - O_Lyso_19 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 510 - O_Lyso_19 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 518 - O_Lyso_19 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 529 - O_Lyso_19 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 534 - O_Lyso_19 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 537 - O_Lyso_19 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 543 - O_Lyso_19 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 546 - O_Lyso_19 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 551 - O_Lyso_19 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 552 - O_Lyso_19 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 554 - O_Lyso_19 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 561 - O_Lyso_19 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 566 - O_Lyso_19 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 567 - O_Lyso_19 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 569 - O_Lyso_19 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 574 - O_Lyso_19 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 579 - O_Lyso_19 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 586 - O_Lyso_19 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 597 - O_Lyso_19 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 601 - O_Lyso_19 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 609 - O_Lyso_19 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 617 - O_Lyso_19 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 628 - O_Lyso_19 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 633 - O_Lyso_19 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 636 - O_Lyso_19 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 641 - O_Lyso_19 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 650 - O_Lyso_19 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 658 - O_Lyso_19 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 667 - O_Lyso_19 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 674 - O_Lyso_19 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 681 - O_Lyso_19 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 693 - O_Lyso_19 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 698 - O_Lyso_19 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 699 - O_Lyso_19 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 701 - O_Lyso_19 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 707 - O_Lyso_19 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 715 - O_Lyso_19 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 720 - O_Lyso_19 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 721 - O_Lyso_19 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 723 - O_Lyso_19 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 728 - O_Lyso_19 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 735 - O_Lyso_19 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 746 - O_Lyso_19 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 757 - O_Lyso_19 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 762 - O_Lyso_19 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 767 - O_Lyso_19 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 772 - O_Lyso_19 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 780 - O_Lyso_19 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 785 - O_Lyso_19 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 788 - O_Lyso_19 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 796 - O_Lyso_19 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 803 - O_Lyso_19 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 814 - O_Lyso_19 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 820 - O_Lyso_19 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 823 - O_Lyso_19 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 831 - O_Lyso_19 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 835 - O_Lyso_19 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 841 - O_Lyso_19 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 842 - O_Lyso_19 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 844 - O_Lyso_19 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 851 - O_Lyso_19 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 855 - O_Lyso_19 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 862 - O_Lyso_19 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 867 - O_Lyso_19 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 871 - O_Lyso_19 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 882 - O_Lyso_19 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 889 - O_Lyso_19 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 894 - O_Lyso_19 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 897 - O_Lyso_19 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 903 - O_Lyso_19 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 911 - O_Lyso_19 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 922 - O_Lyso_19 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 930 - O_Lyso_19 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 938 - O_Lyso_19 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 944 - O_Lyso_19 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 947 - O_Lyso_19 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 953 - O_Lyso_19 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 956 - O_Lyso_19 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 965 - O_Lyso_19 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 976 - O_Lyso_19 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 990 - O_Lyso_19 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 995 - O_Lyso_19 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 996 - O_Lyso_19 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 998 - O_Lyso_19 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1004 - O_Lyso_19 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1005 - O_Lyso_19 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1007 - O_Lyso_19 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1012 - O_Lyso_19 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1017 - O_Lyso_19 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1024 - O_Lyso_19 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1029 - O_Lyso_19 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1032 - O_Lyso_19 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1040 - O_Lyso_19 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1045 - O_Lyso_19 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1054 - O_Lyso_19 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1060 - O_Lyso_19 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1071 - O_Lyso_19 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1085 - O_Lyso_19 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1097 - O_Lyso_19 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1102 - O_Lyso_19 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1105 - O_Lyso_19 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1111 - O_Lyso_19 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1114 - O_Lyso_19 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1121 - O_Lyso_19 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1128 - O_Lyso_19 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1133 - O_Lyso_19 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1136 - O_Lyso_19 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1147 - O_Lyso_19 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1152 - O_Lyso_19 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1161 - O_Lyso_19 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1172 - O_Lyso_19 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1179 - O_Lyso_19 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1187 - O_Lyso_19 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1194 - O_Lyso_19 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1201 - O_Lyso_19 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1206 - O_Lyso_19 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1217 - O_Lyso_19 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1224 - O_Lyso_19 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1228 - O_Lyso_19 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1235 - O_Lyso_19 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1249 - O_Lyso_19 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1254 - O_Lyso_19 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1255 - O_Lyso_19 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1257 - O_Lyso_19 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1262 - O_Lyso_19 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 165 1274 - O_Lyso_19 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1283 - O_Lyso_19 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 165 1284 - N_Lyso_20 OD1_Lyso_20 1 0.000000e+00 1.449822e-06 ; 0.326169 -1.449822e-06 6.269993e-01 7.691581e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 166 170 - N_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.449822e-06 ; 0.326169 -1.449822e-06 6.269993e-01 7.691581e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 166 171 - N_Lyso_20 CA_Lyso_21 1 0.000000e+00 2.058109e-05 ; 0.406870 -2.058109e-05 9.999956e-01 9.998013e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 175 - N_Lyso_20 CB_Lyso_21 1 0.000000e+00 6.429013e-06 ; 0.369271 -6.429013e-06 1.580702e-03 2.218605e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 176 - N_Lyso_20 CG2_Lyso_21 1 0.000000e+00 3.133282e-06 ; 0.347803 -3.133282e-06 5.870500e-05 6.077247e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 166 178 - N_Lyso_20 C_Lyso_21 1 0.000000e+00 1.894517e-06 ; 0.333522 -1.894517e-06 7.382500e-06 2.143302e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 179 - N_Lyso_20 N_Lyso_22 1 0.000000e+00 1.342954e-06 ; 0.324095 -1.342954e-06 3.931750e-05 1.068725e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 166 181 - N_Lyso_20 CA_Lyso_22 1 0.000000e+00 9.426728e-06 ; 0.381238 -9.426728e-06 2.671725e-04 4.717175e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 182 - N_Lyso_20 CB_Lyso_22 1 0.000000e+00 5.159641e-06 ; 0.362564 -5.159641e-06 9.330750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 166 183 - N_Lyso_20 CG_Lyso_22 1 0.000000e+00 6.905147e-06 ; 0.371476 -6.905147e-06 4.187500e-06 1.393502e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 166 184 - N_Lyso_20 N_Lyso_23 1 3.488165e-03 1.172848e-05 ; 0.387056 2.593536e-01 2.084198e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 166 190 - N_Lyso_20 CA_Lyso_23 1 6.196450e-03 2.971022e-05 ; 0.410639 3.230874e-01 7.197357e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 166 191 - N_Lyso_20 C_Lyso_23 1 4.563535e-03 1.721727e-05 ; 0.394558 3.023977e-01 4.813353e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 192 - N_Lyso_20 O_Lyso_23 1 0.000000e+00 5.388499e-07 ; 0.300346 -5.388499e-07 5.973700e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 166 193 - N_Lyso_20 N_Lyso_24 1 2.770254e-03 5.739239e-06 ; 0.357045 3.342911e-01 8.949286e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 166 194 - N_Lyso_20 CA_Lyso_24 1 7.018285e-03 3.631691e-05 ; 0.415891 3.390729e-01 9.821341e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 195 - N_Lyso_20 CB_Lyso_24 1 4.499746e-03 3.502033e-05 ; 0.445166 1.445426e-01 2.235413e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 166 196 - N_Lyso_20 CG_Lyso_24 1 0.000000e+00 3.287862e-06 ; 0.349202 -3.287862e-06 5.500000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 197 - N_Lyso_20 CE1_Lyso_24 1 0.000000e+00 2.013175e-06 ; 0.335215 -2.013175e-06 1.469575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 200 - N_Lyso_20 CE2_Lyso_24 1 0.000000e+00 2.013175e-06 ; 0.335215 -2.013175e-06 1.469575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 201 - N_Lyso_20 C_Lyso_24 1 2.948193e-03 6.405925e-06 ; 0.359891 3.392110e-01 9.847744e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 204 - N_Lyso_20 O_Lyso_24 1 3.720420e-04 1.018644e-07 ; 0.254823 3.397047e-01 9.942743e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 166 205 - N_Lyso_20 N_Lyso_25 1 0.000000e+00 1.301042e-06 ; 0.323239 -1.301042e-06 5.396000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 166 206 - N_Lyso_20 CA_Lyso_25 1 1.214795e-02 1.250125e-04 ; 0.466382 2.951161e-01 4.177865e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 207 - N_Lyso_20 C_Lyso_25 1 0.000000e+00 1.910198e-06 ; 0.333751 -1.910198e-06 2.308050e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 166 216 - N_Lyso_20 CA_Lyso_26 1 1.100639e-02 1.195089e-04 ; 0.470572 2.534132e-01 1.856833e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 219 - N_Lyso_20 CB_Lyso_26 1 5.983763e-03 2.651325e-05 ; 0.405273 3.376182e-01 9.547408e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 166 220 - N_Lyso_20 OG1_Lyso_26 1 8.765161e-04 5.753005e-07 ; 0.294797 3.338605e-01 8.874663e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 166 221 - N_Lyso_20 CG2_Lyso_26 1 2.795086e-03 6.288430e-06 ; 0.361986 3.105904e-01 5.644623e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 166 222 - N_Lyso_20 CD2_Lyso_32 1 0.000000e+00 4.623147e-06 ; 0.359262 -4.623147e-06 1.447000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 166 264 - CA_Lyso_20 CB_Lyso_21 1 0.000000e+00 7.441359e-05 ; 0.452867 -7.441359e-05 9.999958e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 176 - CA_Lyso_20 OG1_Lyso_21 1 0.000000e+00 7.319948e-06 ; 0.373287 -7.319948e-06 9.580975e-01 7.614230e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 167 177 - CA_Lyso_20 CG2_Lyso_21 1 0.000000e+00 4.761155e-05 ; 0.436324 -4.761155e-05 6.691536e-01 7.110879e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 167 178 - CA_Lyso_20 C_Lyso_21 1 0.000000e+00 1.197197e-05 ; 0.388908 -1.197197e-05 9.999993e-01 9.999953e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 179 - CA_Lyso_20 O_Lyso_21 1 0.000000e+00 7.682264e-05 ; 0.454071 -7.682264e-05 1.236187e-02 7.358437e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 167 180 - CA_Lyso_20 N_Lyso_22 1 0.000000e+00 3.870384e-06 ; 0.353981 -3.870384e-06 9.994879e-01 5.248935e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 167 181 - CA_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.624579e-05 ; 0.415198 -2.624579e-05 9.988551e-01 5.243495e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 182 - CA_Lyso_20 CB_Lyso_22 1 0.000000e+00 4.764297e-05 ; 0.436348 -4.764297e-05 6.152270e-01 1.758935e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 167 183 - CA_Lyso_20 CG_Lyso_22 1 0.000000e+00 2.949950e-04 ; 0.507946 -2.949950e-04 1.875602e-02 1.769163e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 167 184 - CA_Lyso_20 CD_Lyso_22 1 0.000000e+00 1.073798e-05 ; 0.385399 -1.073798e-05 1.370275e-04 1.842184e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 185 - CA_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.631243e-06 ; 0.329390 -1.631243e-06 5.559575e-04 5.841947e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 167 186 - CA_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.631243e-06 ; 0.329390 -1.631243e-06 5.559575e-04 5.841947e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 167 187 - CA_Lyso_20 C_Lyso_22 1 7.714883e-03 1.014642e-04 ; 0.485844 1.466512e-01 7.290672e-01 4.210123e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 188 - CA_Lyso_20 O_Lyso_22 1 0.000000e+00 8.081462e-06 ; 0.376378 -8.081462e-06 4.575000e-07 4.298633e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 167 189 - CA_Lyso_20 N_Lyso_23 1 4.025903e-03 1.909270e-05 ; 0.409890 2.122263e-01 9.952067e-01 1.605674e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 167 190 - CA_Lyso_20 CA_Lyso_23 1 7.391286e-03 7.069508e-05 ; 0.460728 1.931928e-01 9.947693e-01 2.323835e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 167 191 - CA_Lyso_20 C_Lyso_23 1 1.384120e-02 1.512070e-04 ; 0.471049 3.167490e-01 8.649415e-01 1.828245e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 192 - CA_Lyso_20 O_Lyso_23 1 0.000000e+00 5.179822e-06 ; 0.362682 -5.179822e-06 3.072400e-04 1.573900e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 167 193 - CA_Lyso_20 N_Lyso_24 1 7.371442e-03 4.010240e-05 ; 0.419375 3.387463e-01 9.759167e-01 1.306200e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 167 194 - CA_Lyso_20 CA_Lyso_24 1 1.794491e-02 2.371832e-04 ; 0.486247 3.394211e-01 9.888053e-01 1.140960e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 195 - CA_Lyso_20 CB_Lyso_24 1 2.407436e-02 4.694255e-04 ; 0.518802 3.086619e-01 6.491349e-01 1.605752e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 167 196 - CA_Lyso_20 CG_Lyso_24 1 8.133791e-03 9.697006e-05 ; 0.477959 1.705644e-01 3.707768e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 197 - CA_Lyso_20 CD1_Lyso_24 1 5.388843e-03 4.359204e-05 ; 0.448042 1.665421e-01 3.428813e-02 4.669075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 198 - CA_Lyso_20 CD2_Lyso_24 1 5.388843e-03 4.359204e-05 ; 0.448042 1.665421e-01 3.428813e-02 4.669075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 199 - CA_Lyso_20 CE1_Lyso_24 1 5.084830e-03 4.144143e-05 ; 0.448600 1.559761e-01 3.274665e-02 1.577412e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 200 - CA_Lyso_20 CE2_Lyso_24 1 5.084830e-03 4.144143e-05 ; 0.448600 1.559761e-01 3.274665e-02 1.577412e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 201 - CA_Lyso_20 CZ_Lyso_24 1 6.791250e-03 7.266471e-05 ; 0.469421 1.586777e-01 2.942586e-02 3.134875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 202 - CA_Lyso_20 OH_Lyso_24 1 0.000000e+00 6.126703e-06 ; 0.367792 -6.126703e-06 8.569900e-04 1.075267e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 167 203 - CA_Lyso_20 C_Lyso_24 1 1.163945e-02 9.998052e-05 ; 0.452547 3.387579e-01 9.761355e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 204 - CA_Lyso_20 O_Lyso_24 1 2.672841e-03 5.259801e-06 ; 0.353997 3.395603e-01 9.914867e-01 2.190475e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 167 205 - CA_Lyso_20 N_Lyso_25 1 0.000000e+00 9.754163e-06 ; 0.382325 -9.754163e-06 2.007600e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 167 206 - CA_Lyso_20 CA_Lyso_25 1 3.274811e-02 1.051119e-03 ; 0.563738 2.550705e-01 1.917648e-01 3.183750e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 207 - CA_Lyso_20 C_Lyso_25 1 0.000000e+00 1.780371e-05 ; 0.401984 -1.780371e-05 1.211500e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 167 216 - CA_Lyso_20 CA_Lyso_26 1 3.790288e-02 1.151060e-03 ; 0.558561 3.120230e-01 5.804083e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 219 - CA_Lyso_20 CB_Lyso_26 1 1.338208e-02 1.319748e-04 ; 0.463086 3.392313e-01 9.851632e-01 6.069525e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 220 - CA_Lyso_20 OG1_Lyso_26 1 3.693175e-03 1.009420e-05 ; 0.373920 3.378063e-01 9.582400e-01 2.498325e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 167 221 - CA_Lyso_20 CG2_Lyso_26 1 8.531421e-03 5.429683e-05 ; 0.430486 3.351261e-01 9.095774e-01 3.663950e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 167 222 - CA_Lyso_20 CG_Lyso_32 1 0.000000e+00 7.758361e-05 ; 0.454444 -7.758361e-05 3.998325e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 167 262 - CA_Lyso_20 CD1_Lyso_32 1 0.000000e+00 2.576142e-05 ; 0.414554 -2.576142e-05 7.654750e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 167 263 - CB_Lyso_20 CA_Lyso_21 1 0.000000e+00 1.534146e-05 ; 0.397029 -1.534146e-05 9.999984e-01 9.999940e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 175 - CB_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.038791e-05 ; 0.384336 -1.038791e-05 9.999774e-01 8.989793e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 176 - CB_Lyso_20 OG1_Lyso_21 1 1.863708e-03 6.890074e-06 ; 0.393225 1.260295e-01 5.383194e-01 4.642142e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 168 177 - CB_Lyso_20 CG2_Lyso_21 1 0.000000e+00 2.153277e-05 ; 0.408406 -2.153277e-05 2.284876e-01 1.096604e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 168 178 - CB_Lyso_20 C_Lyso_21 1 0.000000e+00 5.794521e-06 ; 0.366087 -5.794521e-06 9.840409e-01 7.614791e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 179 - CB_Lyso_20 N_Lyso_22 1 1.080721e-03 3.205150e-06 ; 0.379044 9.110012e-02 9.833025e-01 1.672417e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 168 181 - CB_Lyso_20 CA_Lyso_22 1 3.178181e-03 3.298939e-05 ; 0.467053 7.654608e-02 9.767748e-01 2.204759e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 182 - CB_Lyso_20 CB_Lyso_22 1 3.593570e-03 3.627984e-05 ; 0.464897 8.898706e-02 7.239701e-01 1.282989e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 183 - CB_Lyso_20 CG_Lyso_22 1 0.000000e+00 1.195248e-04 ; 0.471109 -1.195248e-04 9.094552e-02 1.211001e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 184 - CB_Lyso_20 CD_Lyso_22 1 0.000000e+00 5.156049e-06 ; 0.362543 -5.156049e-06 1.612065e-03 3.793895e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 185 - CB_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.543174e-06 ; 0.327870 -1.543174e-06 2.174467e-03 1.588410e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 168 186 - CB_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.543174e-06 ; 0.327870 -1.543174e-06 2.174467e-03 1.588410e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 168 187 - CB_Lyso_20 C_Lyso_22 1 0.000000e+00 1.261826e-05 ; 0.390616 -1.261826e-05 7.660667e-02 5.431790e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 188 - CB_Lyso_20 O_Lyso_22 1 0.000000e+00 6.252599e-06 ; 0.368416 -6.252599e-06 3.286400e-04 5.729008e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 168 189 - CB_Lyso_20 N_Lyso_23 1 4.248991e-03 2.353497e-05 ; 0.420634 1.917776e-01 8.006774e-01 1.922611e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 168 190 - CB_Lyso_20 CA_Lyso_23 1 8.210118e-03 1.120765e-04 ; 0.488871 1.503573e-01 5.824986e-01 3.129856e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 191 - CB_Lyso_20 C_Lyso_23 1 4.663331e-03 3.750047e-05 ; 0.447600 1.449759e-01 8.289830e-02 4.945620e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 192 - CB_Lyso_20 N_Lyso_24 1 5.308086e-03 2.152382e-05 ; 0.399328 3.272628e-01 9.185970e-01 1.582645e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 168 194 - CB_Lyso_20 CA_Lyso_24 1 1.036651e-02 8.931685e-05 ; 0.452776 3.007955e-01 9.690596e-01 2.793352e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 195 - CB_Lyso_20 CB_Lyso_24 1 9.173609e-03 7.006203e-05 ; 0.443769 3.002878e-01 8.508921e-01 2.477063e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 196 - CB_Lyso_20 CG_Lyso_24 1 2.350700e-03 6.787538e-06 ; 0.377357 2.035271e-01 7.038553e-02 8.641700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 197 - CB_Lyso_20 CD1_Lyso_24 1 1.028212e-03 1.442935e-06 ; 0.334601 1.831719e-01 6.604060e-02 1.874650e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 198 - CB_Lyso_20 CD2_Lyso_24 1 1.028212e-03 1.442935e-06 ; 0.334601 1.831719e-01 6.604060e-02 1.874650e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 199 - CB_Lyso_20 CE1_Lyso_24 1 6.229623e-04 6.210098e-07 ; 0.316062 1.562303e-01 4.991303e-02 2.392467e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 200 - CB_Lyso_20 CE2_Lyso_24 1 6.229623e-04 6.210098e-07 ; 0.316062 1.562303e-01 4.991303e-02 2.392467e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 201 - CB_Lyso_20 CZ_Lyso_24 1 1.014921e-03 1.519291e-06 ; 0.338222 1.694977e-01 5.325959e-02 1.972360e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 202 - CB_Lyso_20 OH_Lyso_24 1 1.381931e-03 3.475707e-06 ; 0.368773 1.373630e-01 3.851690e-02 2.664510e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 168 203 - CB_Lyso_20 C_Lyso_24 1 8.049407e-03 4.856309e-05 ; 0.426668 3.335504e-01 8.821312e-01 4.319475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 168 204 - CB_Lyso_20 O_Lyso_24 1 1.920333e-03 2.719302e-06 ; 0.335104 3.390279e-01 9.812750e-01 5.496825e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 168 205 - CB_Lyso_20 CA_Lyso_25 1 1.582661e-02 3.293451e-04 ; 0.524458 1.901360e-01 5.424947e-02 7.500300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 207 - CB_Lyso_20 CA_Lyso_26 1 2.465886e-02 4.918704e-04 ; 0.520770 3.090547e-01 5.478555e-01 4.908675e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 219 - CB_Lyso_20 CB_Lyso_26 1 6.779851e-03 3.457129e-05 ; 0.414874 3.324028e-01 9.854864e-01 1.536392e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 220 - CB_Lyso_20 OG1_Lyso_26 1 1.868148e-03 2.587994e-06 ; 0.333881 3.371315e-01 9.457485e-01 5.719350e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 168 221 - CB_Lyso_20 CG2_Lyso_26 1 2.918750e-03 6.293874e-06 ; 0.359435 3.383885e-01 9.691497e-01 1.333510e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 168 222 - CB_Lyso_20 N_Lyso_30 1 0.000000e+00 5.016022e-06 ; 0.361712 -5.016022e-06 1.208075e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 168 245 - CB_Lyso_20 CA_Lyso_30 1 6.577577e-03 6.262956e-05 ; 0.460383 1.727001e-01 3.864991e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 246 - CB_Lyso_20 O_Lyso_30 1 0.000000e+00 2.276802e-06 ; 0.338670 -2.276802e-06 5.710700e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 168 248 - CB_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.862027e-05 ; 0.437087 -4.862027e-05 4.091000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 260 - CB_Lyso_20 CB_Lyso_32 1 0.000000e+00 2.579748e-05 ; 0.414602 -2.579748e-05 1.593000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 168 261 - CB_Lyso_20 CG_Lyso_32 1 1.018429e-02 1.819415e-04 ; 0.511289 1.425180e-01 2.149118e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 168 262 - CB_Lyso_20 CD1_Lyso_32 1 6.639029e-03 6.423808e-05 ; 0.461616 1.715365e-01 3.778526e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 168 263 - CB_Lyso_20 CD2_Lyso_32 1 3.887252e-03 2.407760e-05 ; 0.428544 1.568961e-01 2.842391e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 168 264 - CB_Lyso_20 NE2_Lyso_141 1 0.000000e+00 9.468633e-06 ; 0.381379 -9.468633e-06 4.277750e-05 0.000000e+00 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 168 1112 - CG_Lyso_20 O_Lyso_20 1 0.000000e+00 2.560376e-06 ; 0.341999 -2.560376e-06 9.712203e-01 6.154392e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 169 173 - CG_Lyso_20 N_Lyso_21 1 0.000000e+00 9.964708e-07 ; 0.316135 -9.964708e-07 1.000000e+00 7.547997e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 174 - CG_Lyso_20 CA_Lyso_21 1 0.000000e+00 8.105638e-06 ; 0.376472 -8.105638e-06 9.991351e-01 3.129562e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 175 - CG_Lyso_20 CB_Lyso_21 1 3.035468e-03 2.345906e-05 ; 0.444646 9.819304e-02 6.857490e-01 1.016068e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 176 - CG_Lyso_20 OG1_Lyso_21 1 9.251010e-04 1.738254e-06 ; 0.351280 1.230850e-01 1.822929e-01 1.664617e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 169 177 - CG_Lyso_20 CG2_Lyso_21 1 0.000000e+00 7.094791e-06 ; 0.372316 -7.094791e-06 3.807102e-02 2.140324e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 169 178 - CG_Lyso_20 C_Lyso_21 1 1.843828e-03 8.490049e-06 ; 0.407879 1.001084e-01 8.613779e-01 1.229634e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 179 - CG_Lyso_20 N_Lyso_22 1 9.545160e-04 1.141665e-06 ; 0.325806 1.995114e-01 9.347277e-01 1.931108e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 181 - CG_Lyso_20 CA_Lyso_22 1 2.317982e-03 8.131018e-06 ; 0.389798 1.652019e-01 9.317034e-01 3.750970e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 182 - CG_Lyso_20 CB_Lyso_22 1 1.855785e-03 4.696326e-06 ; 0.369152 1.833314e-01 9.251266e-01 2.617961e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 183 - CG_Lyso_20 CG_Lyso_22 1 2.542622e-03 1.192431e-05 ; 0.409127 1.355409e-01 4.467553e-01 3.202019e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 184 - CG_Lyso_20 CD_Lyso_22 1 0.000000e+00 2.232261e-06 ; 0.338113 -2.232261e-06 9.811515e-03 8.787227e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 185 - CG_Lyso_20 OE1_Lyso_22 1 0.000000e+00 6.785834e-07 ; 0.306173 -6.785834e-07 4.772175e-03 5.225180e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 169 186 - CG_Lyso_20 OE2_Lyso_22 1 0.000000e+00 6.785834e-07 ; 0.306173 -6.785834e-07 4.772175e-03 5.225180e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 169 187 - CG_Lyso_20 C_Lyso_22 1 5.316956e-03 2.550591e-05 ; 0.410673 2.770929e-01 8.177001e-01 3.737132e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 188 - CG_Lyso_20 N_Lyso_23 1 2.353867e-03 4.867404e-06 ; 0.356932 2.845815e-01 8.708382e-01 3.440650e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 190 - CG_Lyso_20 CA_Lyso_23 1 6.367687e-03 4.256012e-05 ; 0.434014 2.381774e-01 8.544884e-01 8.323242e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 191 - CG_Lyso_20 C_Lyso_23 1 6.956720e-03 3.751362e-05 ; 0.418759 3.225226e-01 7.635016e-01 1.442447e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 192 - CG_Lyso_20 N_Lyso_24 1 1.625765e-03 1.985686e-06 ; 0.326946 3.327706e-01 8.688555e-01 3.684750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 194 - CG_Lyso_20 CA_Lyso_24 1 3.545029e-03 9.930129e-06 ; 0.375453 3.163915e-01 8.840025e-01 1.881570e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 195 - CG_Lyso_20 CB_Lyso_24 1 2.802806e-03 5.930868e-06 ; 0.358306 3.311371e-01 8.819177e-01 1.409185e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 196 - CG_Lyso_20 CG_Lyso_24 1 5.565068e-03 2.419471e-05 ; 0.403994 3.200078e-01 6.779003e-01 3.050875e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 197 - CG_Lyso_20 CD1_Lyso_24 1 3.109693e-03 8.174125e-06 ; 0.371496 2.957560e-01 4.230179e-01 8.849625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 198 - CG_Lyso_20 CD2_Lyso_24 1 3.109693e-03 8.174125e-06 ; 0.371496 2.957560e-01 4.230179e-01 8.849625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 199 - CG_Lyso_20 CE1_Lyso_24 1 8.180452e-04 8.394501e-07 ; 0.317592 1.992965e-01 6.590445e-02 1.367260e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 200 - CG_Lyso_20 CE2_Lyso_24 1 8.180452e-04 8.394501e-07 ; 0.317592 1.992965e-01 6.590445e-02 1.367260e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 201 - CG_Lyso_20 CZ_Lyso_24 1 6.636841e-04 5.966681e-07 ; 0.310667 1.845568e-01 4.867196e-02 1.246565e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 202 - CG_Lyso_20 OH_Lyso_24 1 5.969816e-04 5.081111e-07 ; 0.307846 1.753490e-01 4.220204e-02 1.394785e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 169 203 - CG_Lyso_20 C_Lyso_24 1 4.294136e-03 1.387708e-05 ; 0.384507 3.321952e-01 8.591888e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 204 - CG_Lyso_20 O_Lyso_24 1 1.345008e-03 1.360206e-06 ; 0.316821 3.324951e-01 8.642138e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 169 205 - CG_Lyso_20 N_Lyso_25 1 0.000000e+00 2.099492e-06 ; 0.336390 -2.099492e-06 1.006600e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 206 - CG_Lyso_20 C_Lyso_25 1 0.000000e+00 4.949949e-06 ; 0.361313 -4.949949e-06 3.392500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 216 - CG_Lyso_20 CB_Lyso_26 1 1.148005e-02 1.014734e-04 ; 0.454710 3.246947e-01 7.425859e-01 9.473225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 220 - CG_Lyso_20 OG1_Lyso_26 1 2.039950e-03 3.504508e-06 ; 0.346073 2.968602e-01 4.321983e-01 5.001700e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 169 221 - CG_Lyso_20 CG2_Lyso_26 1 3.013398e-03 7.271478e-06 ; 0.366236 3.121982e-01 6.496067e-01 1.500132e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 169 222 - CG_Lyso_20 N_Lyso_30 1 0.000000e+00 1.968230e-06 ; 0.334585 -1.968230e-06 1.789625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 169 245 - CG_Lyso_20 CA_Lyso_30 1 2.495884e-03 1.169855e-05 ; 0.409089 1.331242e-01 1.790313e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 246 - CG_Lyso_20 C_Lyso_30 1 0.000000e+00 3.140475e-06 ; 0.347869 -3.140475e-06 3.387750e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 169 247 - CG_Lyso_20 O_Lyso_30 1 0.000000e+00 1.155086e-06 ; 0.320050 -1.155086e-06 9.757000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 169 248 - CG_Lyso_20 CB_Lyso_32 1 0.000000e+00 9.382369e-06 ; 0.381089 -9.382369e-06 5.582000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 261 - CG_Lyso_20 CG_Lyso_32 1 7.906038e-03 8.573376e-05 ; 0.470470 1.822661e-01 4.655150e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 169 262 - CG_Lyso_20 CD1_Lyso_32 1 5.940316e-03 3.583957e-05 ; 0.426670 2.461480e-01 1.612195e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 169 263 - CG_Lyso_20 CD2_Lyso_32 1 2.470690e-03 8.729868e-06 ; 0.390270 1.748110e-01 4.026942e-02 1.355250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 169 264 - CG_Lyso_20 CE_Lyso_35 1 0.000000e+00 9.554862e-06 ; 0.381668 -9.554862e-06 4.662250e-05 6.530000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 169 287 - CG_Lyso_20 NE2_Lyso_141 1 0.000000e+00 3.591931e-06 ; 0.351785 -3.591931e-06 9.127750e-05 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 169 1112 - OD1_Lyso_20 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 170 - OD1_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 171 - OD1_Lyso_20 C_Lyso_20 1 0.000000e+00 2.514630e-07 ; 0.281864 -2.514630e-07 8.333796e-01 4.899763e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 172 - OD1_Lyso_20 O_Lyso_20 1 0.000000e+00 9.591048e-07 ; 0.315129 -9.591048e-07 6.116605e-01 3.590088e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 173 - OD1_Lyso_20 N_Lyso_21 1 0.000000e+00 4.414664e-07 ; 0.295398 -4.414664e-07 5.760461e-01 1.622546e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 174 - OD1_Lyso_20 CA_Lyso_21 1 6.918216e-04 1.558933e-06 ; 0.362081 7.675398e-02 5.433024e-01 1.221385e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 175 - OD1_Lyso_20 CB_Lyso_21 1 0.000000e+00 9.509112e-07 ; 0.314904 -9.509112e-07 1.163252e-01 4.103311e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 176 - OD1_Lyso_20 OG1_Lyso_21 1 1.518646e-04 7.442248e-08 ; 0.280785 7.747278e-02 6.395637e-02 1.417831e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 170 177 - OD1_Lyso_20 CG2_Lyso_21 1 0.000000e+00 9.858168e-07 ; 0.315852 -9.858168e-07 2.246774e-02 1.222984e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 170 178 - OD1_Lyso_20 C_Lyso_21 1 8.380634e-04 1.498651e-06 ; 0.348394 1.171637e-01 4.228786e-01 4.332768e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 179 - OD1_Lyso_20 O_Lyso_21 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 8.366538e-02 1.383984e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 180 - OD1_Lyso_20 N_Lyso_22 1 2.401289e-04 7.189128e-08 ; 0.258646 2.005177e-01 5.545566e-01 1.123490e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 181 - OD1_Lyso_20 CA_Lyso_22 1 7.118267e-04 7.007729e-07 ; 0.315404 1.807637e-01 7.374801e-01 2.193799e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 182 - OD1_Lyso_20 CB_Lyso_22 1 7.828864e-04 7.777833e-07 ; 0.315883 1.970057e-01 7.899860e-01 1.713569e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 183 - OD1_Lyso_20 CG_Lyso_22 1 8.688042e-04 1.301342e-06 ; 0.338256 1.450082e-01 2.731287e-01 1.628434e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 184 - OD1_Lyso_20 CD_Lyso_22 1 0.000000e+00 1.570420e-06 ; 0.328348 -1.570420e-06 5.537610e-03 5.261412e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 185 - OD1_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.205629e-05 ; 0.389136 -1.205629e-05 5.777402e-02 1.797357e-02 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 170 186 - OD1_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.205629e-05 ; 0.389136 -1.205629e-05 5.777402e-02 1.797357e-02 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 170 187 - OD1_Lyso_20 C_Lyso_22 1 8.878887e-04 7.311201e-07 ; 0.306153 2.695680e-01 4.423431e-01 2.340192e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 188 - OD1_Lyso_20 O_Lyso_22 1 2.539916e-03 1.001447e-05 ; 0.397467 1.610463e-01 3.843547e-01 1.677616e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 189 - OD1_Lyso_20 N_Lyso_23 1 2.367157e-04 4.938634e-08 ; 0.243536 2.836529e-01 4.363974e-01 1.755605e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 190 - OD1_Lyso_20 CA_Lyso_23 1 1.078582e-03 1.216214e-06 ; 0.322621 2.391311e-01 4.328525e-01 4.138785e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 191 - OD1_Lyso_20 C_Lyso_23 1 1.292770e-03 1.407109e-06 ; 0.320726 2.969302e-01 4.327877e-01 9.422125e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 192 - OD1_Lyso_20 O_Lyso_23 1 5.672737e-03 3.278925e-05 ; 0.423633 2.453544e-01 2.983497e-01 2.527567e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 193 - OD1_Lyso_20 N_Lyso_24 1 2.499586e-04 5.039335e-08 ; 0.242150 3.099582e-01 5.575658e-01 3.843325e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 194 - OD1_Lyso_20 CA_Lyso_24 1 1.621806e-03 1.991627e-06 ; 0.327241 3.301641e-01 8.259160e-01 1.094002e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 195 - OD1_Lyso_20 CB_Lyso_24 1 1.602843e-03 1.938595e-06 ; 0.326412 3.313103e-01 8.445301e-01 8.986225e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 196 - OD1_Lyso_20 CG_Lyso_24 1 2.475524e-03 5.019963e-06 ; 0.355772 3.051924e-01 5.082166e-01 1.249600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 197 - OD1_Lyso_20 CD1_Lyso_24 1 1.287265e-03 1.438588e-06 ; 0.322140 2.879648e-01 3.635482e-01 4.820050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 198 - OD1_Lyso_20 CD2_Lyso_24 1 1.287265e-03 1.438588e-06 ; 0.322140 2.879648e-01 3.635482e-01 4.820050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 199 - OD1_Lyso_20 CE1_Lyso_24 1 5.941155e-04 5.012885e-07 ; 0.307399 1.760330e-01 4.123772e-02 8.286525e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 200 - OD1_Lyso_20 CE2_Lyso_24 1 5.941155e-04 5.012885e-07 ; 0.307399 1.760330e-01 4.123772e-02 8.286525e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 201 - OD1_Lyso_20 CZ_Lyso_24 1 5.738408e-04 4.896631e-07 ; 0.307977 1.681223e-01 3.535814e-02 5.612950e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 202 - OD1_Lyso_20 OH_Lyso_24 1 2.623319e-04 1.074326e-07 ; 0.272509 1.601423e-01 3.027596e-02 9.973350e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 170 203 - OD1_Lyso_20 C_Lyso_24 1 2.349160e-03 4.611611e-06 ; 0.353853 2.991661e-01 4.520191e-01 1.338625e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 204 - OD1_Lyso_20 O_Lyso_24 1 1.210930e-03 1.107559e-06 ; 0.311560 3.309869e-01 8.392356e-01 9.085275e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 205 - OD1_Lyso_20 N_Lyso_25 1 0.000000e+00 7.830350e-07 ; 0.309848 -7.830350e-07 1.632500e-06 1.728950e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 206 - OD1_Lyso_20 CA_Lyso_25 1 0.000000e+00 5.305772e-06 ; 0.363409 -5.305772e-06 2.943750e-05 5.027050e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 207 - OD1_Lyso_20 O_Lyso_25 1 0.000000e+00 3.055166e-06 ; 0.347072 -3.055166e-06 2.441825e-04 4.427550e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 217 - OD1_Lyso_20 CA_Lyso_26 1 0.000000e+00 4.902300e-06 ; 0.361022 -4.902300e-06 6.508250e-05 9.168500e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 219 - OD1_Lyso_20 CB_Lyso_26 1 4.707047e-03 2.500121e-05 ; 0.417704 2.215522e-01 9.993230e-02 4.882650e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 220 - OD1_Lyso_20 OG1_Lyso_26 1 1.114468e-03 1.355064e-06 ; 0.326700 2.291476e-01 1.158374e-01 6.551500e-05 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 170 221 - OD1_Lyso_20 CG2_Lyso_26 1 1.027839e-03 9.975583e-07 ; 0.314656 2.647599e-01 2.315239e-01 9.598475e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 170 222 - OD1_Lyso_20 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 224 - OD1_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 232 - OD1_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 236 - OD1_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 244 - OD1_Lyso_20 N_Lyso_30 1 0.000000e+00 4.617320e-07 ; 0.296505 -4.617320e-07 3.868075e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 170 245 - OD1_Lyso_20 CA_Lyso_30 1 4.456583e-04 4.414588e-07 ; 0.315729 1.124744e-01 1.198234e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 246 - OD1_Lyso_20 C_Lyso_30 1 0.000000e+00 7.324986e-07 ; 0.308130 -7.324986e-07 7.211825e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 170 247 - OD1_Lyso_20 O_Lyso_30 1 2.009340e-03 7.176623e-06 ; 0.390971 1.406458e-01 2.072286e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 170 248 - OD1_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 258 - OD1_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.419566e-06 ; 0.357916 -4.419566e-06 1.681575e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 260 - OD1_Lyso_20 CG_Lyso_32 1 2.699718e-03 9.709164e-06 ; 0.391421 1.876700e-01 5.170948e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 170 262 - OD1_Lyso_20 CD1_Lyso_32 1 1.523718e-03 2.425151e-06 ; 0.341695 2.393375e-01 1.412222e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 170 263 - OD1_Lyso_20 CD2_Lyso_32 1 6.873916e-04 7.597467e-07 ; 0.321547 1.554818e-01 2.765286e-02 1.249375e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 170 264 - OD1_Lyso_20 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 266 - OD1_Lyso_20 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 274 - OD1_Lyso_20 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 281 - OD1_Lyso_20 CE_Lyso_35 1 0.000000e+00 2.141625e-06 ; 0.336947 -2.141625e-06 1.703200e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 170 287 - OD1_Lyso_20 NZ_Lyso_35 1 0.000000e+00 1.000075e-06 ; 0.316230 -1.000075e-06 5.108750e-05 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 170 288 - OD1_Lyso_20 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 290 - OD1_Lyso_20 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 296 - OD1_Lyso_20 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 303 - OD1_Lyso_20 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 309 - OD1_Lyso_20 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 317 - OD1_Lyso_20 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 322 - OD1_Lyso_20 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 325 - OD1_Lyso_20 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 330 - OD1_Lyso_20 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 335 - OD1_Lyso_20 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 344 - OD1_Lyso_20 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 350 - OD1_Lyso_20 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 356 - OD1_Lyso_20 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 357 - OD1_Lyso_20 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 359 - OD1_Lyso_20 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 367 - OD1_Lyso_20 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 372 - OD1_Lyso_20 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 373 - OD1_Lyso_20 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 375 - OD1_Lyso_20 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 384 - OD1_Lyso_20 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 389 - OD1_Lyso_20 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 397 - OD1_Lyso_20 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 401 - OD1_Lyso_20 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 412 - OD1_Lyso_20 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 417 - OD1_Lyso_20 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 420 - OD1_Lyso_20 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 427 - OD1_Lyso_20 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 432 - OD1_Lyso_20 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 435 - OD1_Lyso_20 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 439 - OD1_Lyso_20 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 446 - OD1_Lyso_20 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 454 - OD1_Lyso_20 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 461 - OD1_Lyso_20 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 470 - OD1_Lyso_20 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 475 - OD1_Lyso_20 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 476 - OD1_Lyso_20 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 478 - OD1_Lyso_20 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 484 - OD1_Lyso_20 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 485 - OD1_Lyso_20 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 487 - OD1_Lyso_20 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 492 - OD1_Lyso_20 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 498 - OD1_Lyso_20 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 499 - OD1_Lyso_20 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 501 - OD1_Lyso_20 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 510 - OD1_Lyso_20 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 518 - OD1_Lyso_20 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 529 - OD1_Lyso_20 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 534 - OD1_Lyso_20 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 537 - OD1_Lyso_20 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 543 - OD1_Lyso_20 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 546 - OD1_Lyso_20 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 551 - OD1_Lyso_20 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 552 - OD1_Lyso_20 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 554 - OD1_Lyso_20 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 561 - OD1_Lyso_20 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 566 - OD1_Lyso_20 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 567 - OD1_Lyso_20 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 569 - OD1_Lyso_20 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 574 - OD1_Lyso_20 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 579 - OD1_Lyso_20 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 586 - OD1_Lyso_20 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 597 - OD1_Lyso_20 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 601 - OD1_Lyso_20 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 609 - OD1_Lyso_20 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 617 - OD1_Lyso_20 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 628 - OD1_Lyso_20 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 633 - OD1_Lyso_20 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 636 - OD1_Lyso_20 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 641 - OD1_Lyso_20 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 650 - OD1_Lyso_20 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 658 - OD1_Lyso_20 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 667 - OD1_Lyso_20 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 674 - OD1_Lyso_20 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 681 - OD1_Lyso_20 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 693 - OD1_Lyso_20 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 698 - OD1_Lyso_20 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 699 - OD1_Lyso_20 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 701 - OD1_Lyso_20 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 707 - OD1_Lyso_20 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 715 - OD1_Lyso_20 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 720 - OD1_Lyso_20 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 721 - OD1_Lyso_20 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 723 - OD1_Lyso_20 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 728 - OD1_Lyso_20 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 735 - OD1_Lyso_20 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 746 - OD1_Lyso_20 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 757 - OD1_Lyso_20 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 762 - OD1_Lyso_20 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 767 - OD1_Lyso_20 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 772 - OD1_Lyso_20 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 780 - OD1_Lyso_20 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 785 - OD1_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 788 - OD1_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 796 - OD1_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 803 - OD1_Lyso_20 O_Lyso_104 1 0.000000e+00 3.852413e-06 ; 0.353843 -3.852413e-06 2.323250e-05 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 170 814 - OD1_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 820 - OD1_Lyso_20 O_Lyso_105 1 0.000000e+00 2.582767e-06 ; 0.342248 -2.582767e-06 7.821650e-04 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 170 823 - OD1_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 831 - OD1_Lyso_20 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 835 - OD1_Lyso_20 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 841 - OD1_Lyso_20 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 842 - OD1_Lyso_20 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 844 - OD1_Lyso_20 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 851 - OD1_Lyso_20 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 855 - OD1_Lyso_20 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 862 - OD1_Lyso_20 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 867 - OD1_Lyso_20 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 871 - OD1_Lyso_20 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 882 - OD1_Lyso_20 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 889 - OD1_Lyso_20 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 894 - OD1_Lyso_20 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 897 - OD1_Lyso_20 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 903 - OD1_Lyso_20 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 911 - OD1_Lyso_20 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 922 - OD1_Lyso_20 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 930 - OD1_Lyso_20 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 938 - OD1_Lyso_20 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 944 - OD1_Lyso_20 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 947 - OD1_Lyso_20 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 953 - OD1_Lyso_20 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 956 - OD1_Lyso_20 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 965 - OD1_Lyso_20 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 976 - OD1_Lyso_20 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 990 - OD1_Lyso_20 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 995 - OD1_Lyso_20 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 996 - OD1_Lyso_20 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 998 - OD1_Lyso_20 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1004 - OD1_Lyso_20 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1005 - OD1_Lyso_20 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1007 - OD1_Lyso_20 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1012 - OD1_Lyso_20 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1017 - OD1_Lyso_20 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1024 - OD1_Lyso_20 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1029 - OD1_Lyso_20 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1032 - OD1_Lyso_20 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1040 - OD1_Lyso_20 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1045 - OD1_Lyso_20 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1054 - OD1_Lyso_20 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1060 - OD1_Lyso_20 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1071 - OD1_Lyso_20 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1085 - OD1_Lyso_20 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1097 - OD1_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1102 - OD1_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1105 - OD1_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1111 - OD1_Lyso_20 NE2_Lyso_141 1 0.000000e+00 1.239322e-06 ; 0.321933 -1.239322e-06 3.885000e-06 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 170 1112 - OD1_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1114 - OD1_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1121 - OD1_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1128 - OD1_Lyso_20 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1133 - OD1_Lyso_20 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1136 - OD1_Lyso_20 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1147 - OD1_Lyso_20 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1152 - OD1_Lyso_20 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1161 - OD1_Lyso_20 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1172 - OD1_Lyso_20 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1179 - OD1_Lyso_20 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1187 - OD1_Lyso_20 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1194 - OD1_Lyso_20 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1201 - OD1_Lyso_20 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1206 - OD1_Lyso_20 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1217 - OD1_Lyso_20 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1224 - OD1_Lyso_20 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1228 - OD1_Lyso_20 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1235 - OD1_Lyso_20 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1249 - OD1_Lyso_20 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1254 - OD1_Lyso_20 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1255 - OD1_Lyso_20 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1257 - OD1_Lyso_20 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1262 - OD1_Lyso_20 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 170 1274 - OD1_Lyso_20 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1283 - OD1_Lyso_20 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 170 1284 - OD2_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 171 - OD2_Lyso_20 C_Lyso_20 1 0.000000e+00 2.514630e-07 ; 0.281864 -2.514630e-07 8.333796e-01 4.899763e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 172 - OD2_Lyso_20 O_Lyso_20 1 0.000000e+00 9.591048e-07 ; 0.315129 -9.591048e-07 6.116605e-01 3.590088e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 173 - OD2_Lyso_20 N_Lyso_21 1 0.000000e+00 4.414664e-07 ; 0.295398 -4.414664e-07 5.760461e-01 1.622546e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 174 - OD2_Lyso_20 CA_Lyso_21 1 6.918216e-04 1.558933e-06 ; 0.362081 7.675398e-02 5.433024e-01 1.221385e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 175 - OD2_Lyso_20 CB_Lyso_21 1 0.000000e+00 9.509112e-07 ; 0.314904 -9.509112e-07 1.163252e-01 4.103311e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 176 - OD2_Lyso_20 OG1_Lyso_21 1 1.518646e-04 7.442248e-08 ; 0.280785 7.747278e-02 6.395637e-02 1.417831e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 171 177 - OD2_Lyso_20 CG2_Lyso_21 1 0.000000e+00 9.858168e-07 ; 0.315852 -9.858168e-07 2.246774e-02 1.222984e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 171 178 - OD2_Lyso_20 C_Lyso_21 1 8.380634e-04 1.498651e-06 ; 0.348394 1.171637e-01 4.228786e-01 4.332768e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 179 - OD2_Lyso_20 O_Lyso_21 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 8.366538e-02 1.383984e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 180 - OD2_Lyso_20 N_Lyso_22 1 2.401289e-04 7.189128e-08 ; 0.258646 2.005177e-01 5.545566e-01 1.123490e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 181 - OD2_Lyso_20 CA_Lyso_22 1 7.118267e-04 7.007729e-07 ; 0.315404 1.807637e-01 7.374801e-01 2.193799e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 182 - OD2_Lyso_20 CB_Lyso_22 1 7.828864e-04 7.777833e-07 ; 0.315883 1.970057e-01 7.899860e-01 1.713569e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 183 - OD2_Lyso_20 CG_Lyso_22 1 8.688042e-04 1.301342e-06 ; 0.338256 1.450082e-01 2.731287e-01 1.628434e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 184 - OD2_Lyso_20 CD_Lyso_22 1 0.000000e+00 1.570420e-06 ; 0.328348 -1.570420e-06 5.537610e-03 5.261412e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 185 - OD2_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.205629e-05 ; 0.389136 -1.205629e-05 5.777402e-02 1.797357e-02 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 171 186 - OD2_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.205629e-05 ; 0.389136 -1.205629e-05 5.777402e-02 1.797357e-02 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 171 187 - OD2_Lyso_20 C_Lyso_22 1 8.878887e-04 7.311201e-07 ; 0.306153 2.695680e-01 4.423431e-01 2.340192e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 188 - OD2_Lyso_20 O_Lyso_22 1 2.539916e-03 1.001447e-05 ; 0.397467 1.610463e-01 3.843547e-01 1.677616e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 189 - OD2_Lyso_20 N_Lyso_23 1 2.367157e-04 4.938634e-08 ; 0.243536 2.836529e-01 4.363974e-01 1.755605e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 190 - OD2_Lyso_20 CA_Lyso_23 1 1.078582e-03 1.216214e-06 ; 0.322621 2.391311e-01 4.328525e-01 4.138785e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 191 - OD2_Lyso_20 C_Lyso_23 1 1.292770e-03 1.407109e-06 ; 0.320726 2.969302e-01 4.327877e-01 9.422125e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 192 - OD2_Lyso_20 O_Lyso_23 1 5.672737e-03 3.278925e-05 ; 0.423633 2.453544e-01 2.983497e-01 2.527567e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 193 - OD2_Lyso_20 N_Lyso_24 1 2.499586e-04 5.039335e-08 ; 0.242150 3.099582e-01 5.575658e-01 3.843325e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 194 - OD2_Lyso_20 CA_Lyso_24 1 1.621806e-03 1.991627e-06 ; 0.327241 3.301641e-01 8.259160e-01 1.094002e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 195 - OD2_Lyso_20 CB_Lyso_24 1 1.602843e-03 1.938595e-06 ; 0.326412 3.313103e-01 8.445301e-01 8.986225e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 196 - OD2_Lyso_20 CG_Lyso_24 1 2.475524e-03 5.019963e-06 ; 0.355772 3.051924e-01 5.082166e-01 1.249600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 197 - OD2_Lyso_20 CD1_Lyso_24 1 1.287265e-03 1.438588e-06 ; 0.322140 2.879648e-01 3.635482e-01 4.820050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 198 - OD2_Lyso_20 CD2_Lyso_24 1 1.287265e-03 1.438588e-06 ; 0.322140 2.879648e-01 3.635482e-01 4.820050e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 199 - OD2_Lyso_20 CE1_Lyso_24 1 5.941155e-04 5.012885e-07 ; 0.307399 1.760330e-01 4.123772e-02 8.286525e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 200 - OD2_Lyso_20 CE2_Lyso_24 1 5.941155e-04 5.012885e-07 ; 0.307399 1.760330e-01 4.123772e-02 8.286525e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 201 - OD2_Lyso_20 CZ_Lyso_24 1 5.738408e-04 4.896631e-07 ; 0.307977 1.681223e-01 3.535814e-02 5.612950e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 202 - OD2_Lyso_20 OH_Lyso_24 1 2.623319e-04 1.074326e-07 ; 0.272509 1.601423e-01 3.027596e-02 9.973350e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 171 203 - OD2_Lyso_20 C_Lyso_24 1 2.349160e-03 4.611611e-06 ; 0.353853 2.991661e-01 4.520191e-01 1.338625e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 204 - OD2_Lyso_20 O_Lyso_24 1 1.210930e-03 1.107559e-06 ; 0.311560 3.309869e-01 8.392356e-01 9.085275e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 205 - OD2_Lyso_20 N_Lyso_25 1 0.000000e+00 7.830350e-07 ; 0.309848 -7.830350e-07 1.632500e-06 1.728950e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 206 - OD2_Lyso_20 CA_Lyso_25 1 0.000000e+00 5.305772e-06 ; 0.363409 -5.305772e-06 2.943750e-05 5.027050e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 207 - OD2_Lyso_20 O_Lyso_25 1 0.000000e+00 3.055166e-06 ; 0.347072 -3.055166e-06 2.441825e-04 4.427550e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 217 - OD2_Lyso_20 CA_Lyso_26 1 0.000000e+00 4.902300e-06 ; 0.361022 -4.902300e-06 6.508250e-05 9.168500e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 219 - OD2_Lyso_20 CB_Lyso_26 1 4.707047e-03 2.500121e-05 ; 0.417704 2.215522e-01 9.993230e-02 4.882650e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 220 - OD2_Lyso_20 OG1_Lyso_26 1 1.114468e-03 1.355064e-06 ; 0.326700 2.291476e-01 1.158374e-01 6.551500e-05 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 171 221 - OD2_Lyso_20 CG2_Lyso_26 1 1.027839e-03 9.975583e-07 ; 0.314656 2.647599e-01 2.315239e-01 9.598475e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 171 222 - OD2_Lyso_20 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 224 - OD2_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 232 - OD2_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 236 - OD2_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 244 - OD2_Lyso_20 N_Lyso_30 1 0.000000e+00 4.617320e-07 ; 0.296505 -4.617320e-07 3.868075e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 171 245 - OD2_Lyso_20 CA_Lyso_30 1 4.456583e-04 4.414588e-07 ; 0.315729 1.124744e-01 1.198234e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 246 - OD2_Lyso_20 C_Lyso_30 1 0.000000e+00 7.324986e-07 ; 0.308130 -7.324986e-07 7.211825e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 171 247 - OD2_Lyso_20 O_Lyso_30 1 2.009340e-03 7.176623e-06 ; 0.390971 1.406458e-01 2.072286e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 171 248 - OD2_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 258 - OD2_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.419566e-06 ; 0.357916 -4.419566e-06 1.681575e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 260 - OD2_Lyso_20 CG_Lyso_32 1 2.699718e-03 9.709164e-06 ; 0.391421 1.876700e-01 5.170948e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 171 262 - OD2_Lyso_20 CD1_Lyso_32 1 1.523718e-03 2.425151e-06 ; 0.341695 2.393375e-01 1.412222e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 171 263 - OD2_Lyso_20 CD2_Lyso_32 1 6.873916e-04 7.597467e-07 ; 0.321547 1.554818e-01 2.765286e-02 1.249375e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 171 264 - OD2_Lyso_20 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 266 - OD2_Lyso_20 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 274 - OD2_Lyso_20 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 281 - OD2_Lyso_20 CE_Lyso_35 1 0.000000e+00 2.141625e-06 ; 0.336947 -2.141625e-06 1.703200e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 171 287 - OD2_Lyso_20 NZ_Lyso_35 1 0.000000e+00 1.000075e-06 ; 0.316230 -1.000075e-06 5.108750e-05 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 171 288 - OD2_Lyso_20 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 290 - OD2_Lyso_20 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 296 - OD2_Lyso_20 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 303 - OD2_Lyso_20 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 309 - OD2_Lyso_20 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 317 - OD2_Lyso_20 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 322 - OD2_Lyso_20 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 325 - OD2_Lyso_20 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 330 - OD2_Lyso_20 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 335 - OD2_Lyso_20 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 344 - OD2_Lyso_20 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 350 - OD2_Lyso_20 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 356 - OD2_Lyso_20 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 357 - OD2_Lyso_20 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 359 - OD2_Lyso_20 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 367 - OD2_Lyso_20 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 372 - OD2_Lyso_20 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 373 - OD2_Lyso_20 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 375 - OD2_Lyso_20 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 384 - OD2_Lyso_20 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 389 - OD2_Lyso_20 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 397 - OD2_Lyso_20 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 401 - OD2_Lyso_20 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 412 - OD2_Lyso_20 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 417 - OD2_Lyso_20 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 420 - OD2_Lyso_20 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 427 - OD2_Lyso_20 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 432 - OD2_Lyso_20 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 435 - OD2_Lyso_20 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 439 - OD2_Lyso_20 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 446 - OD2_Lyso_20 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 454 - OD2_Lyso_20 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 461 - OD2_Lyso_20 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 470 - OD2_Lyso_20 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 475 - OD2_Lyso_20 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 476 - OD2_Lyso_20 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 478 - OD2_Lyso_20 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 484 - OD2_Lyso_20 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 485 - OD2_Lyso_20 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 487 - OD2_Lyso_20 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 492 - OD2_Lyso_20 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 498 - OD2_Lyso_20 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 499 - OD2_Lyso_20 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 501 - OD2_Lyso_20 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 510 - OD2_Lyso_20 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 518 - OD2_Lyso_20 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 529 - OD2_Lyso_20 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 534 - OD2_Lyso_20 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 537 - OD2_Lyso_20 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 543 - OD2_Lyso_20 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 546 - OD2_Lyso_20 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 551 - OD2_Lyso_20 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 552 - OD2_Lyso_20 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 554 - OD2_Lyso_20 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 561 - OD2_Lyso_20 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 566 - OD2_Lyso_20 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 567 - OD2_Lyso_20 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 569 - OD2_Lyso_20 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 574 - OD2_Lyso_20 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 579 - OD2_Lyso_20 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 586 - OD2_Lyso_20 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 597 - OD2_Lyso_20 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 601 - OD2_Lyso_20 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 609 - OD2_Lyso_20 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 617 - OD2_Lyso_20 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 628 - OD2_Lyso_20 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 633 - OD2_Lyso_20 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 636 - OD2_Lyso_20 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 641 - OD2_Lyso_20 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 650 - OD2_Lyso_20 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 658 - OD2_Lyso_20 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 667 - OD2_Lyso_20 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 674 - OD2_Lyso_20 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 681 - OD2_Lyso_20 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 693 - OD2_Lyso_20 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 698 - OD2_Lyso_20 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 699 - OD2_Lyso_20 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 701 - OD2_Lyso_20 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 707 - OD2_Lyso_20 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 715 - OD2_Lyso_20 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 720 - OD2_Lyso_20 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 721 - OD2_Lyso_20 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 723 - OD2_Lyso_20 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 728 - OD2_Lyso_20 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 735 - OD2_Lyso_20 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 746 - OD2_Lyso_20 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 757 - OD2_Lyso_20 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 762 - OD2_Lyso_20 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 767 - OD2_Lyso_20 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 772 - OD2_Lyso_20 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 780 - OD2_Lyso_20 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 785 - OD2_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 788 - OD2_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 796 - OD2_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 803 - OD2_Lyso_20 O_Lyso_104 1 0.000000e+00 3.852413e-06 ; 0.353843 -3.852413e-06 2.323250e-05 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 171 814 - OD2_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 820 - OD2_Lyso_20 O_Lyso_105 1 0.000000e+00 2.582767e-06 ; 0.342248 -2.582767e-06 7.821650e-04 0.000000e+00 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 171 823 - OD2_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 831 - OD2_Lyso_20 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 835 - OD2_Lyso_20 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 841 - OD2_Lyso_20 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 842 - OD2_Lyso_20 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 844 - OD2_Lyso_20 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 851 - OD2_Lyso_20 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 855 - OD2_Lyso_20 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 862 - OD2_Lyso_20 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 867 - OD2_Lyso_20 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 871 - OD2_Lyso_20 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 882 - OD2_Lyso_20 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 889 - OD2_Lyso_20 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 894 - OD2_Lyso_20 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 897 - OD2_Lyso_20 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 903 - OD2_Lyso_20 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 911 - OD2_Lyso_20 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 922 - OD2_Lyso_20 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 930 - OD2_Lyso_20 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 938 - OD2_Lyso_20 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 944 - OD2_Lyso_20 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 947 - OD2_Lyso_20 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 953 - OD2_Lyso_20 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 956 - OD2_Lyso_20 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 965 - OD2_Lyso_20 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 976 - OD2_Lyso_20 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 990 - OD2_Lyso_20 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 995 - OD2_Lyso_20 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 996 - OD2_Lyso_20 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 998 - OD2_Lyso_20 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1004 - OD2_Lyso_20 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1005 - OD2_Lyso_20 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1007 - OD2_Lyso_20 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1012 - OD2_Lyso_20 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1017 - OD2_Lyso_20 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1024 - OD2_Lyso_20 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1029 - OD2_Lyso_20 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1032 - OD2_Lyso_20 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1040 - OD2_Lyso_20 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1045 - OD2_Lyso_20 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1054 - OD2_Lyso_20 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1060 - OD2_Lyso_20 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1071 - OD2_Lyso_20 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1085 - OD2_Lyso_20 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1097 - OD2_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1102 - OD2_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1105 - OD2_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1111 - OD2_Lyso_20 NE2_Lyso_141 1 0.000000e+00 1.239322e-06 ; 0.321933 -1.239322e-06 3.885000e-06 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 171 1112 - OD2_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1114 - OD2_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1121 - OD2_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1128 - OD2_Lyso_20 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1133 - OD2_Lyso_20 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1136 - OD2_Lyso_20 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1147 - OD2_Lyso_20 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1152 - OD2_Lyso_20 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1161 - OD2_Lyso_20 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1172 - OD2_Lyso_20 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1179 - OD2_Lyso_20 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1187 - OD2_Lyso_20 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1194 - OD2_Lyso_20 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1201 - OD2_Lyso_20 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1206 - OD2_Lyso_20 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1217 - OD2_Lyso_20 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1224 - OD2_Lyso_20 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1228 - OD2_Lyso_20 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1235 - OD2_Lyso_20 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1249 - OD2_Lyso_20 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1254 - OD2_Lyso_20 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1255 - OD2_Lyso_20 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1257 - OD2_Lyso_20 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1262 - OD2_Lyso_20 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 171 1274 - OD2_Lyso_20 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1283 - OD2_Lyso_20 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 171 1284 - C_Lyso_20 OG1_Lyso_21 1 0.000000e+00 5.166192e-06 ; 0.362603 -5.166192e-06 9.969551e-01 8.419502e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 172 177 - C_Lyso_20 CG2_Lyso_21 1 0.000000e+00 1.514566e-05 ; 0.396604 -1.514566e-05 9.922789e-01 9.874385e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 172 178 - C_Lyso_20 O_Lyso_21 1 0.000000e+00 8.256160e-06 ; 0.377049 -8.256160e-06 9.892310e-01 9.348989e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 172 180 - C_Lyso_20 N_Lyso_22 1 0.000000e+00 9.488516e-07 ; 0.314847 -9.488516e-07 9.999965e-01 9.925582e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 172 181 - C_Lyso_20 CA_Lyso_22 1 0.000000e+00 4.290838e-06 ; 0.357036 -4.290838e-06 9.996787e-01 9.266091e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 172 182 - C_Lyso_20 CB_Lyso_22 1 0.000000e+00 1.318016e-05 ; 0.392037 -1.318016e-05 5.468325e-01 2.950419e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 172 183 - C_Lyso_20 CG_Lyso_22 1 0.000000e+00 5.086153e-06 ; 0.362131 -5.086153e-06 4.226620e-03 2.426306e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 172 184 - C_Lyso_20 CD_Lyso_22 1 0.000000e+00 2.708052e-06 ; 0.343601 -2.708052e-06 1.336250e-05 8.849285e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 185 - C_Lyso_20 OE1_Lyso_22 1 0.000000e+00 9.377917e-07 ; 0.314540 -9.377917e-07 1.983350e-04 2.809467e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 172 186 - C_Lyso_20 OE2_Lyso_22 1 0.000000e+00 9.377917e-07 ; 0.314540 -9.377917e-07 1.983350e-04 2.809467e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 172 187 - C_Lyso_20 C_Lyso_22 1 2.526521e-03 1.138695e-05 ; 0.406425 1.401452e-01 9.808240e-01 6.427787e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 188 - C_Lyso_20 N_Lyso_23 1 1.092212e-03 1.527369e-06 ; 0.334405 1.952584e-01 9.980055e-01 2.239606e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 172 190 - C_Lyso_20 CA_Lyso_23 1 3.562587e-03 1.502929e-05 ; 0.401972 2.111215e-01 9.942938e-01 1.639037e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 172 191 - C_Lyso_20 C_Lyso_23 1 6.238367e-03 3.991503e-05 ; 0.430868 2.437504e-01 1.538757e-01 2.030625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 192 - C_Lyso_20 N_Lyso_24 1 4.738830e-03 2.062901e-05 ; 0.404080 2.721472e-01 2.672895e-01 2.932500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 172 194 - C_Lyso_20 CA_Lyso_24 1 1.223821e-02 1.636034e-04 ; 0.487168 2.288671e-01 1.152074e-01 9.377250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 172 195 - C_Lyso_20 CG_Lyso_24 1 0.000000e+00 3.858760e-06 ; 0.353892 -3.858760e-06 5.448000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 197 - C_Lyso_20 CD1_Lyso_24 1 0.000000e+00 3.130412e-06 ; 0.347776 -3.130412e-06 3.475600e-04 1.832625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 198 - C_Lyso_20 CD2_Lyso_24 1 0.000000e+00 3.130412e-06 ; 0.347776 -3.130412e-06 3.475600e-04 1.832625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 199 - C_Lyso_20 CE1_Lyso_24 1 0.000000e+00 3.334094e-06 ; 0.349608 -3.334094e-06 2.070000e-04 9.133575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 200 - C_Lyso_20 CE2_Lyso_24 1 0.000000e+00 3.334094e-06 ; 0.349608 -3.334094e-06 2.070000e-04 9.133575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 201 - C_Lyso_20 CZ_Lyso_24 1 0.000000e+00 3.485717e-06 ; 0.350906 -3.485717e-06 1.407450e-04 2.528050e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 202 - C_Lyso_20 OH_Lyso_24 1 0.000000e+00 1.832304e-06 ; 0.332596 -1.832304e-06 2.471250e-05 9.072200e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 172 203 - C_Lyso_20 C_Lyso_24 1 0.000000e+00 2.656198e-06 ; 0.343048 -2.656198e-06 1.161490e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 172 204 - C_Lyso_20 O_Lyso_24 1 2.139377e-03 6.854407e-06 ; 0.383955 1.669340e-01 3.455049e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 172 205 - C_Lyso_20 CB_Lyso_26 1 0.000000e+00 1.933559e-05 ; 0.404759 -1.933559e-05 5.576000e-05 4.502900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 172 220 - C_Lyso_20 CG2_Lyso_26 1 0.000000e+00 5.739817e-06 ; 0.365798 -5.739817e-06 3.257075e-04 2.741875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 172 222 - O_Lyso_20 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 173 - O_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.254998e-05 ; 0.390439 -1.254998e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 173 176 - O_Lyso_20 OG1_Lyso_21 1 0.000000e+00 2.313305e-06 ; 0.339119 -2.313305e-06 1.570312e-03 6.499569e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 173 177 - O_Lyso_20 CG2_Lyso_21 1 0.000000e+00 1.697235e-05 ; 0.400386 -1.697235e-05 1.382386e-01 3.004018e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 173 178 - O_Lyso_20 C_Lyso_21 1 0.000000e+00 5.503992e-07 ; 0.300878 -5.503992e-07 1.000000e+00 9.989256e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 179 - O_Lyso_20 O_Lyso_21 1 0.000000e+00 4.052889e-06 ; 0.355342 -4.052889e-06 9.999917e-01 9.691966e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 173 180 - O_Lyso_20 N_Lyso_22 1 0.000000e+00 8.221917e-07 ; 0.311110 -8.221917e-07 9.987467e-01 8.665028e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 173 181 - O_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.659033e-06 ; 0.343079 -2.659033e-06 9.978793e-01 7.169465e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 173 182 - O_Lyso_20 CB_Lyso_22 1 0.000000e+00 1.351402e-05 ; 0.392855 -1.351402e-05 2.194285e-02 3.079845e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 173 183 - O_Lyso_20 CG_Lyso_22 1 0.000000e+00 4.778198e-06 ; 0.360251 -4.778198e-06 9.196500e-05 2.859296e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 173 184 - O_Lyso_20 OE1_Lyso_22 1 0.000000e+00 6.185045e-06 ; 0.368083 -6.185045e-06 4.841250e-05 7.363464e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 173 186 - O_Lyso_20 OE2_Lyso_22 1 0.000000e+00 6.185045e-06 ; 0.368083 -6.185045e-06 4.841250e-05 7.363464e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 173 187 - O_Lyso_20 C_Lyso_22 1 1.119575e-03 2.015366e-06 ; 0.348779 1.554864e-01 9.696317e-01 4.715420e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 188 - O_Lyso_20 O_Lyso_22 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.703660e-01 1.331550e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 173 189 - O_Lyso_20 N_Lyso_23 1 2.376113e-04 7.384039e-08 ; 0.260258 1.911525e-01 9.969664e-01 2.423221e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 173 190 - O_Lyso_20 CA_Lyso_23 1 7.226405e-04 6.518541e-07 ; 0.310841 2.002784e-01 9.964071e-01 2.028061e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 173 191 - O_Lyso_20 C_Lyso_23 1 2.726008e-03 6.442452e-06 ; 0.364967 2.883653e-01 6.008145e-01 2.205407e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 192 - O_Lyso_20 O_Lyso_23 1 2.673123e-03 1.596051e-05 ; 0.425930 1.119260e-01 7.821721e-02 8.873295e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 173 193 - O_Lyso_20 N_Lyso_24 1 8.654956e-04 6.603067e-07 ; 0.302283 2.836116e-01 3.340403e-01 7.306800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 173 194 - O_Lyso_20 CA_Lyso_24 1 3.576423e-03 1.531540e-05 ; 0.402977 2.087900e-01 7.797014e-02 8.733900e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 173 195 - O_Lyso_20 CG_Lyso_24 1 0.000000e+00 9.425620e-07 ; 0.314673 -9.425620e-07 5.336300e-04 5.304275e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 197 - O_Lyso_20 CD1_Lyso_24 1 0.000000e+00 9.804698e-07 ; 0.315708 -9.804698e-07 4.480350e-04 1.528930e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 198 - O_Lyso_20 CD2_Lyso_24 1 0.000000e+00 9.804698e-07 ; 0.315708 -9.804698e-07 4.480350e-04 1.528930e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 199 - O_Lyso_20 CE1_Lyso_24 1 0.000000e+00 1.256595e-06 ; 0.322304 -1.256595e-06 5.614500e-05 1.742395e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 200 - O_Lyso_20 CE2_Lyso_24 1 0.000000e+00 1.256595e-06 ; 0.322304 -1.256595e-06 5.614500e-05 1.742395e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 201 - O_Lyso_20 CZ_Lyso_24 1 0.000000e+00 1.473698e-06 ; 0.326613 -1.473698e-06 8.737500e-06 1.538325e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 202 - O_Lyso_20 C_Lyso_24 1 8.987722e-04 2.728009e-06 ; 0.380510 7.402755e-02 5.673575e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 173 204 - O_Lyso_20 O_Lyso_24 1 3.767522e-03 1.139436e-05 ; 0.380282 3.114310e-01 5.737657e-01 4.987725e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 173 205 - O_Lyso_20 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 217 - O_Lyso_20 CG2_Lyso_26 1 0.000000e+00 2.060733e-06 ; 0.335868 -2.060733e-06 1.163600e-04 5.000125e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 173 222 - O_Lyso_20 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 224 - O_Lyso_20 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 232 - O_Lyso_20 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 236 - O_Lyso_20 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 244 - O_Lyso_20 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 248 - O_Lyso_20 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 258 - O_Lyso_20 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 266 - O_Lyso_20 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 274 - O_Lyso_20 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 281 - O_Lyso_20 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 290 - O_Lyso_20 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 296 - O_Lyso_20 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 303 - O_Lyso_20 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 309 - O_Lyso_20 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 317 - O_Lyso_20 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 322 - O_Lyso_20 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 325 - O_Lyso_20 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 330 - O_Lyso_20 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 335 - O_Lyso_20 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 344 - O_Lyso_20 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 350 - O_Lyso_20 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 356 - O_Lyso_20 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 357 - O_Lyso_20 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 359 - O_Lyso_20 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 367 - O_Lyso_20 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 372 - O_Lyso_20 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 373 - O_Lyso_20 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 375 - O_Lyso_20 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 384 - O_Lyso_20 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 389 - O_Lyso_20 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 397 - O_Lyso_20 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 401 - O_Lyso_20 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 412 - O_Lyso_20 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 417 - O_Lyso_20 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 420 - O_Lyso_20 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 427 - O_Lyso_20 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 432 - O_Lyso_20 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 435 - O_Lyso_20 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 439 - O_Lyso_20 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 446 - O_Lyso_20 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 454 - O_Lyso_20 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 461 - O_Lyso_20 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 470 - O_Lyso_20 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 475 - O_Lyso_20 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 476 - O_Lyso_20 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 478 - O_Lyso_20 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 484 - O_Lyso_20 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 485 - O_Lyso_20 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 487 - O_Lyso_20 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 492 - O_Lyso_20 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 498 - O_Lyso_20 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 499 - O_Lyso_20 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 501 - O_Lyso_20 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 510 - O_Lyso_20 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 518 - O_Lyso_20 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 529 - O_Lyso_20 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 534 - O_Lyso_20 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 537 - O_Lyso_20 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 543 - O_Lyso_20 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 546 - O_Lyso_20 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 551 - O_Lyso_20 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 552 - O_Lyso_20 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 554 - O_Lyso_20 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 561 - O_Lyso_20 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 566 - O_Lyso_20 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 567 - O_Lyso_20 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 569 - O_Lyso_20 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 574 - O_Lyso_20 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 579 - O_Lyso_20 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 586 - O_Lyso_20 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 597 - O_Lyso_20 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 601 - O_Lyso_20 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 609 - O_Lyso_20 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 617 - O_Lyso_20 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 628 - O_Lyso_20 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 633 - O_Lyso_20 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 636 - O_Lyso_20 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 641 - O_Lyso_20 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 650 - O_Lyso_20 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 658 - O_Lyso_20 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 667 - O_Lyso_20 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 674 - O_Lyso_20 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 681 - O_Lyso_20 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 693 - O_Lyso_20 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 698 - O_Lyso_20 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 699 - O_Lyso_20 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 701 - O_Lyso_20 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 707 - O_Lyso_20 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 715 - O_Lyso_20 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 720 - O_Lyso_20 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 721 - O_Lyso_20 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 723 - O_Lyso_20 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 728 - O_Lyso_20 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 735 - O_Lyso_20 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 746 - O_Lyso_20 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 757 - O_Lyso_20 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 762 - O_Lyso_20 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 767 - O_Lyso_20 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 772 - O_Lyso_20 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 780 - O_Lyso_20 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 785 - O_Lyso_20 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 788 - O_Lyso_20 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 796 - O_Lyso_20 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 803 - O_Lyso_20 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 814 - O_Lyso_20 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 820 - O_Lyso_20 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 823 - O_Lyso_20 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 831 - O_Lyso_20 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 835 - O_Lyso_20 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 841 - O_Lyso_20 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 842 - O_Lyso_20 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 844 - O_Lyso_20 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 851 - O_Lyso_20 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 855 - O_Lyso_20 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 862 - O_Lyso_20 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 867 - O_Lyso_20 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 871 - O_Lyso_20 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 882 - O_Lyso_20 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 889 - O_Lyso_20 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 894 - O_Lyso_20 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 897 - O_Lyso_20 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 903 - O_Lyso_20 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 911 - O_Lyso_20 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 922 - O_Lyso_20 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 930 - O_Lyso_20 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 938 - O_Lyso_20 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 944 - O_Lyso_20 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 947 - O_Lyso_20 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 953 - O_Lyso_20 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 956 - O_Lyso_20 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 965 - O_Lyso_20 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 976 - O_Lyso_20 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 990 - O_Lyso_20 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 995 - O_Lyso_20 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 996 - O_Lyso_20 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 998 - O_Lyso_20 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1004 - O_Lyso_20 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1005 - O_Lyso_20 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1007 - O_Lyso_20 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1012 - O_Lyso_20 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1017 - O_Lyso_20 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1024 - O_Lyso_20 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1029 - O_Lyso_20 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1032 - O_Lyso_20 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1040 - O_Lyso_20 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1045 - O_Lyso_20 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1054 - O_Lyso_20 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1060 - O_Lyso_20 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1071 - O_Lyso_20 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1085 - O_Lyso_20 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1097 - O_Lyso_20 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1102 - O_Lyso_20 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1105 - O_Lyso_20 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1111 - O_Lyso_20 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1114 - O_Lyso_20 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1121 - O_Lyso_20 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1128 - O_Lyso_20 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1133 - O_Lyso_20 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1136 - O_Lyso_20 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1147 - O_Lyso_20 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1152 - O_Lyso_20 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1161 - O_Lyso_20 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1172 - O_Lyso_20 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1179 - O_Lyso_20 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1187 - O_Lyso_20 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1194 - O_Lyso_20 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1201 - O_Lyso_20 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1206 - O_Lyso_20 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1217 - O_Lyso_20 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1224 - O_Lyso_20 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1228 - O_Lyso_20 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1235 - O_Lyso_20 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1249 - O_Lyso_20 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1254 - O_Lyso_20 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1255 - O_Lyso_20 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1257 - O_Lyso_20 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1262 - O_Lyso_20 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 173 1274 - O_Lyso_20 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1283 - O_Lyso_20 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 173 1284 - N_Lyso_21 CA_Lyso_22 1 0.000000e+00 4.217872e-06 ; 0.356526 -4.217872e-06 9.999903e-01 9.998968e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 174 182 - N_Lyso_21 CB_Lyso_22 1 0.000000e+00 5.601347e-06 ; 0.365055 -5.601347e-06 4.094917e-01 2.186245e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 174 183 - N_Lyso_21 CG_Lyso_22 1 0.000000e+00 2.991129e-05 ; 0.419746 -2.991129e-05 1.684845e-02 1.209657e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 174 184 - N_Lyso_21 C_Lyso_22 1 1.701785e-03 8.635991e-06 ; 0.414541 8.383728e-02 1.746326e-01 3.420721e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 174 188 - N_Lyso_21 N_Lyso_23 1 2.810008e-03 8.829494e-06 ; 0.382711 2.235730e-01 6.618203e-01 8.563700e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 174 190 - N_Lyso_21 CA_Lyso_23 1 5.526846e-03 4.219722e-05 ; 0.443746 1.809718e-01 4.896716e-02 1.450755e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 174 191 - N_Lyso_21 CE1_Lyso_24 1 0.000000e+00 2.417611e-06 ; 0.340368 -2.417611e-06 2.495750e-05 2.177975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 174 200 - N_Lyso_21 CE2_Lyso_24 1 0.000000e+00 2.417611e-06 ; 0.340368 -2.417611e-06 2.495750e-05 2.177975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 174 201 - N_Lyso_21 CZ_Lyso_24 1 0.000000e+00 2.763237e-06 ; 0.344179 -2.763237e-06 5.485000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 174 202 - N_Lyso_21 NE2_Lyso_141 1 0.000000e+00 3.404792e-06 ; 0.350220 -3.404792e-06 2.525000e-07 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 174 1112 - CA_Lyso_21 CB_Lyso_22 1 0.000000e+00 4.961020e-05 ; 0.437822 -4.961020e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 175 183 - CA_Lyso_21 CG_Lyso_22 1 0.000000e+00 4.385691e-05 ; 0.433348 -4.385691e-05 6.881409e-01 8.435528e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 175 184 - CA_Lyso_21 CD_Lyso_22 1 0.000000e+00 7.197278e-06 ; 0.372761 -7.197278e-06 1.805053e-01 5.224630e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 185 - CA_Lyso_21 OE1_Lyso_22 1 0.000000e+00 1.651643e-06 ; 0.329731 -1.651643e-06 2.804501e-02 8.786537e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 175 186 - CA_Lyso_21 OE2_Lyso_22 1 0.000000e+00 1.651643e-06 ; 0.329731 -1.651643e-06 2.804501e-02 8.786537e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 175 187 - CA_Lyso_21 C_Lyso_22 1 0.000000e+00 1.188544e-05 ; 0.388673 -1.188544e-05 1.000000e+00 9.999814e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 188 - CA_Lyso_21 O_Lyso_22 1 0.000000e+00 6.543278e-05 ; 0.448039 -6.543278e-05 2.239930e-02 6.257820e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 175 189 - CA_Lyso_21 N_Lyso_23 1 0.000000e+00 4.082722e-06 ; 0.355560 -4.082722e-06 9.999945e-01 4.835071e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 175 190 - CA_Lyso_21 CA_Lyso_23 1 4.101327e-03 5.877940e-05 ; 0.492852 7.154243e-02 9.751545e-01 2.426029e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 175 191 - CA_Lyso_21 C_Lyso_23 1 0.000000e+00 9.782680e-06 ; 0.382418 -9.782680e-06 1.219250e-04 1.222300e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 192 - CA_Lyso_21 N_Lyso_24 1 0.000000e+00 1.102179e-05 ; 0.386237 -1.102179e-05 2.473200e-04 5.009230e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 175 194 - CA_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.258202e-05 ; 0.432284 -4.258202e-05 4.463825e-04 1.817800e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 175 195 - CA_Lyso_21 CB_Lyso_24 1 0.000000e+00 2.775240e-05 ; 0.417133 -2.775240e-05 3.414625e-04 2.358392e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 175 196 - CA_Lyso_21 CG_Lyso_24 1 0.000000e+00 2.952498e-05 ; 0.419291 -2.952498e-05 1.162500e-06 4.890437e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 197 - CA_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.503202e-05 ; 0.396355 -1.503202e-05 3.238425e-04 8.429137e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 198 - CA_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.503202e-05 ; 0.396355 -1.503202e-05 3.238425e-04 8.429137e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 199 - CA_Lyso_21 CE1_Lyso_24 1 0.000000e+00 1.894691e-05 ; 0.404075 -1.894691e-05 6.159725e-04 5.798597e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 200 - CA_Lyso_21 CE2_Lyso_24 1 0.000000e+00 1.894691e-05 ; 0.404075 -1.894691e-05 6.159725e-04 5.798597e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 201 - CA_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.660525e-05 ; 0.399657 -1.660525e-05 6.981150e-04 4.223217e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 175 202 - CA_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.829268e-06 ; 0.371134 -6.829268e-06 4.716575e-04 1.663595e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 175 203 - CA_Lyso_21 CG2_Lyso_26 1 0.000000e+00 5.326767e-05 ; 0.440425 -5.326767e-05 5.400000e-07 2.015002e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 175 222 - CA_Lyso_21 CA_Lyso_141 1 0.000000e+00 7.114662e-05 ; 0.451176 -7.114662e-05 6.757300e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 175 1107 - CA_Lyso_21 CG_Lyso_141 1 5.089634e-02 5.609399e-04 ; 0.471742 1.154508e+00 1.596036e-02 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 175 1109 - CA_Lyso_21 CD_Lyso_141 1 2.861572e-02 1.920347e-04 ; 0.434306 1.066031e+00 1.308858e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 175 1110 - CA_Lyso_21 OE1_Lyso_141 1 7.074976e-03 2.055138e-05 ; 0.377734 6.089042e-01 4.696650e-03 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 175 1111 - CA_Lyso_21 NE2_Lyso_141 1 2.602789e-02 1.335922e-04 ; 0.415327 1.267759e+00 2.057387e-02 2.501575e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 175 1112 - CA_Lyso_21 C_Lyso_141 1 0.000000e+00 3.345788e-05 ; 0.423683 -3.345788e-05 3.250000e-08 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 175 1113 - CA_Lyso_21 O_Lyso_141 1 0.000000e+00 4.976479e-06 ; 0.361474 -4.976479e-06 3.163025e-04 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 175 1114 - CA_Lyso_21 CA_Lyso_142 1 0.000000e+00 1.367669e-04 ; 0.476429 -1.367669e-04 8.050000e-07 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 175 1116 - CA_Lyso_21 CB_Lyso_142 1 0.000000e+00 6.733883e-05 ; 0.449113 -6.733883e-05 9.987225e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 175 1117 - CA_Lyso_21 CG2_Lyso_142 1 8.275766e-02 1.160785e-03 ; 0.491086 1.475043e+00 3.274526e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 175 1119 - CB_Lyso_21 CA_Lyso_22 1 0.000000e+00 5.852248e-05 ; 0.443892 -5.852248e-05 9.999952e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 176 182 - CB_Lyso_21 CB_Lyso_22 1 0.000000e+00 2.264336e-05 ; 0.410121 -2.264336e-05 9.973181e-01 9.180989e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 176 183 - CB_Lyso_21 CG_Lyso_22 1 0.000000e+00 1.559830e-05 ; 0.397579 -1.559830e-05 6.089272e-01 3.294488e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 176 184 - CB_Lyso_21 CD_Lyso_22 1 1.991273e-03 8.469860e-06 ; 0.402523 1.170376e-01 1.869098e-01 1.919760e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 185 - CB_Lyso_21 OE1_Lyso_22 1 6.075734e-04 6.911754e-07 ; 0.323096 1.335209e-01 5.494871e-02 4.096100e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 176 186 - CB_Lyso_21 OE2_Lyso_22 1 6.075734e-04 6.911754e-07 ; 0.323096 1.335209e-01 5.494871e-02 4.096100e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 176 187 - CB_Lyso_21 C_Lyso_22 1 0.000000e+00 7.947562e-05 ; 0.455358 -7.947562e-05 3.303926e-01 7.593608e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 188 - CB_Lyso_21 N_Lyso_23 1 0.000000e+00 1.260581e-04 ; 0.473203 -1.260581e-04 1.471235e-02 2.137493e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 176 190 - CB_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.886458e-05 ; 0.429005 -3.886458e-05 1.327850e-04 1.626853e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 176 191 - CB_Lyso_21 N_Lyso_24 1 0.000000e+00 7.363305e-06 ; 0.373470 -7.363305e-06 2.080250e-05 5.745942e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 176 194 - CB_Lyso_21 CA_Lyso_24 1 0.000000e+00 5.484232e-05 ; 0.441496 -5.484232e-05 3.502700e-04 3.511574e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 176 195 - CB_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.511786e-05 ; 0.425397 -3.511786e-05 6.166300e-04 3.323563e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 176 196 - CB_Lyso_21 CG_Lyso_24 1 0.000000e+00 8.983742e-06 ; 0.379712 -8.983742e-06 3.023950e-04 1.028368e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 197 - CB_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.060593e-05 ; 0.385001 -1.060593e-05 7.962400e-04 1.382492e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 198 - CB_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.060593e-05 ; 0.385001 -1.060593e-05 7.962400e-04 1.382492e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 199 - CB_Lyso_21 CE1_Lyso_24 1 0.000000e+00 9.310041e-06 ; 0.380843 -9.310041e-06 1.580292e-03 9.727112e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 200 - CB_Lyso_21 CE2_Lyso_24 1 0.000000e+00 9.310041e-06 ; 0.380843 -9.310041e-06 1.580292e-03 9.727112e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 201 - CB_Lyso_21 CZ_Lyso_24 1 0.000000e+00 5.482437e-06 ; 0.364402 -5.482437e-06 1.693190e-03 6.700260e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 176 202 - CB_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.784163e-06 ; 0.370929 -6.784163e-06 1.545342e-03 5.174465e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 176 203 - CB_Lyso_21 CB_Lyso_26 1 0.000000e+00 7.525398e-05 ; 0.453291 -7.525398e-05 1.423250e-05 6.676012e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 176 220 - CB_Lyso_21 CG2_Lyso_26 1 0.000000e+00 3.292772e-05 ; 0.423120 -3.292772e-05 2.494500e-04 6.974518e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 176 222 - CB_Lyso_21 CD1_Lyso_32 1 0.000000e+00 3.959268e-05 ; 0.429670 -3.959268e-05 1.625250e-05 2.501950e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 176 263 - CB_Lyso_21 CG_Lyso_105 1 0.000000e+00 3.492920e-05 ; 0.425206 -3.492920e-05 6.206275e-04 1.041640e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 176 818 - CB_Lyso_21 CD_Lyso_105 1 0.000000e+00 1.768912e-05 ; 0.401768 -1.768912e-05 1.099125e-04 3.662500e-06 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 176 819 - CB_Lyso_21 NE2_Lyso_105 1 2.797934e-02 3.110457e-04 ; 0.472423 6.292030e-01 4.915335e-03 4.496000e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 176 821 - CB_Lyso_21 O_Lyso_105 1 0.000000e+00 5.456274e-06 ; 0.364257 -5.456274e-06 1.454350e-04 1.448125e-04 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 176 823 - CB_Lyso_21 CA_Lyso_106 1 0.000000e+00 1.222088e-04 ; 0.471982 -1.222088e-04 3.585000e-06 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 176 825 - CB_Lyso_21 CZ_Lyso_137 1 0.000000e+00 2.559416e-05 ; 0.414329 -2.559416e-05 1.870000e-06 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 176 1067 - CB_Lyso_21 NH1_Lyso_137 1 0.000000e+00 1.193326e-05 ; 0.388803 -1.193326e-05 2.501750e-05 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 176 1068 - CB_Lyso_21 NH2_Lyso_137 1 0.000000e+00 1.193326e-05 ; 0.388803 -1.193326e-05 2.501750e-05 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 176 1069 - CB_Lyso_21 CA_Lyso_141 1 9.891111e-02 1.840054e-03 ; 0.514751 1.329228e+00 2.361391e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 176 1107 - CB_Lyso_21 CB_Lyso_141 1 5.204928e-02 4.903489e-04 ; 0.459567 1.381225e+00 2.653367e-02 2.498825e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 176 1108 - CB_Lyso_21 CG_Lyso_141 1 1.621733e-02 4.608092e-05 ; 0.376349 1.426848e+00 2.939144e-02 4.944700e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 176 1109 - CB_Lyso_21 CD_Lyso_141 1 1.097721e-02 2.217653e-05 ; 0.355550 1.358409e+00 2.521048e-02 4.601675e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 176 1110 - CB_Lyso_21 OE1_Lyso_141 1 3.536909e-03 3.043569e-06 ; 0.308409 1.027554e+00 1.200681e-02 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 176 1111 - CB_Lyso_21 NE2_Lyso_141 1 1.138509e-02 2.192326e-05 ; 0.352718 1.478114e+00 3.297149e-02 7.947250e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 176 1112 - CB_Lyso_21 C_Lyso_141 1 4.558148e-02 4.428084e-04 ; 0.461925 1.173008e+00 1.663630e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 176 1113 - CB_Lyso_21 O_Lyso_141 1 1.440226e-02 3.935588e-05 ; 0.373907 1.317625e+00 2.300752e-02 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 176 1114 - CB_Lyso_21 N_Lyso_142 1 0.000000e+00 9.634152e-06 ; 0.381931 -9.634152e-06 1.926800e-04 0.000000e+00 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 176 1115 - CB_Lyso_21 CA_Lyso_142 1 1.398813e-01 3.449828e-03 ; 0.539518 1.417952e+00 2.881105e-02 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 176 1116 - CB_Lyso_21 CB_Lyso_142 1 1.180290e-01 2.024436e-03 ; 0.507831 1.720338e+00 5.675342e-02 1.021462e-03 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 176 1117 - CB_Lyso_21 OG1_Lyso_142 1 0.000000e+00 1.075227e-05 ; 0.385441 -1.075227e-05 3.342500e-06 0.000000e+00 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 176 1118 - CB_Lyso_21 CG2_Lyso_142 1 1.567889e-02 3.886819e-05 ; 0.367886 1.581161e+00 7.781442e-02 2.246375e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 176 1119 - OG1_Lyso_21 O_Lyso_21 1 0.000000e+00 6.076056e-06 ; 0.367538 -6.076056e-06 5.896529e-01 7.538540e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 177 180 - OG1_Lyso_21 N_Lyso_22 1 0.000000e+00 9.908215e-07 ; 0.315985 -9.908215e-07 7.648451e-01 6.576875e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 177 181 - OG1_Lyso_21 CA_Lyso_22 1 0.000000e+00 8.052925e-06 ; 0.376267 -8.052925e-06 6.058677e-01 4.836313e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 177 182 - OG1_Lyso_21 CB_Lyso_22 1 0.000000e+00 4.803140e-06 ; 0.360407 -4.803140e-06 1.983794e-01 6.101604e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 177 183 - OG1_Lyso_21 CG_Lyso_22 1 8.817892e-04 2.171335e-06 ; 0.367474 8.952466e-02 2.815077e-01 4.936880e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 177 184 - OG1_Lyso_21 CD_Lyso_22 1 4.291422e-04 3.966006e-07 ; 0.312099 1.160885e-01 4.332263e-02 4.532577e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 185 - OG1_Lyso_21 OE1_Lyso_22 1 9.396095e-05 1.949332e-08 ; 0.243308 1.132268e-01 1.829446e-02 2.023565e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 177 186 - OG1_Lyso_21 OE2_Lyso_22 1 9.396095e-05 1.949332e-08 ; 0.243308 1.132268e-01 1.829446e-02 2.023565e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 177 187 - OG1_Lyso_21 C_Lyso_22 1 0.000000e+00 1.616528e-06 ; 0.329141 -1.616528e-06 1.886500e-05 8.236486e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 188 - OG1_Lyso_21 N_Lyso_23 1 0.000000e+00 1.700647e-06 ; 0.330535 -1.700647e-06 3.675000e-07 3.374251e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 177 190 - OG1_Lyso_21 N_Lyso_24 1 0.000000e+00 1.100439e-06 ; 0.318760 -1.100439e-06 2.369500e-05 1.865460e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 177 194 - OG1_Lyso_21 CA_Lyso_24 1 0.000000e+00 3.653366e-06 ; 0.352283 -3.653366e-06 3.004550e-04 8.970600e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 177 195 - OG1_Lyso_21 CB_Lyso_24 1 0.000000e+00 8.340613e-06 ; 0.377369 -8.340613e-06 6.500025e-04 1.119220e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 177 196 - OG1_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.485472e-06 ; 0.326830 -1.485472e-06 6.279025e-04 4.587802e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 197 - OG1_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.423439e-06 ; 0.325670 -1.423439e-06 9.883275e-04 5.042432e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 198 - OG1_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.423439e-06 ; 0.325670 -1.423439e-06 9.883275e-04 5.042432e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 199 - OG1_Lyso_21 CE1_Lyso_24 1 0.000000e+00 1.280039e-06 ; 0.322801 -1.280039e-06 1.708852e-03 3.800870e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 200 - OG1_Lyso_21 CE2_Lyso_24 1 0.000000e+00 1.280039e-06 ; 0.322801 -1.280039e-06 1.708852e-03 3.800870e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 201 - OG1_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.154952e-06 ; 0.320047 -1.154952e-06 1.714545e-03 1.848475e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 177 202 - OG1_Lyso_21 OH_Lyso_24 1 0.000000e+00 5.182763e-07 ; 0.299374 -5.182763e-07 1.618635e-03 2.009892e-03 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 177 203 - OG1_Lyso_21 CG2_Lyso_26 1 0.000000e+00 2.819202e-06 ; 0.344755 -2.819202e-06 2.676925e-04 2.843265e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 177 222 - OG1_Lyso_21 CD1_Lyso_32 1 0.000000e+00 3.041654e-06 ; 0.346944 -3.041654e-06 6.237000e-05 2.500500e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 177 263 - OG1_Lyso_21 CD2_Lyso_32 1 0.000000e+00 4.268676e-06 ; 0.356882 -4.268676e-06 1.255000e-06 2.497300e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 177 264 - OG1_Lyso_21 CG_Lyso_105 1 0.000000e+00 3.175125e-06 ; 0.348188 -3.175125e-06 4.655000e-04 9.284025e-04 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 177 818 - OG1_Lyso_21 CD_Lyso_105 1 0.000000e+00 1.607679e-06 ; 0.328990 -1.607679e-06 7.719750e-05 0.000000e+00 0.001403 0.001199 1.141961e-06 0.463631 True md_ensemble 177 819 - OG1_Lyso_21 NE2_Lyso_105 1 5.388800e-03 1.670646e-05 ; 0.381855 4.345499e-01 3.177015e-03 2.504850e-04 0.001403 0.001199 1.141430e-06 0.463613 True md_ensemble 177 821 - OG1_Lyso_21 O_Lyso_105 1 0.000000e+00 4.505121e-07 ; 0.295898 -4.505121e-07 2.391825e-04 2.496250e-04 0.001403 0.001199 3.634061e-07 0.421438 True md_ensemble 177 823 - OG1_Lyso_21 CB_Lyso_141 1 2.679266e-03 4.846693e-06 ; 0.349064 3.702764e-01 2.750655e-03 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 177 1108 - OG1_Lyso_21 CG_Lyso_141 1 3.609480e-03 3.436839e-06 ; 0.313655 9.476983e-01 1.003858e-02 0.000000e+00 0.001403 0.001199 2.783506e-06 0.499364 True md_ensemble 177 1109 - OG1_Lyso_21 CD_Lyso_141 1 2.744438e-03 2.088211e-06 ; 0.302148 9.017217e-01 9.055340e-03 0.000000e+00 0.001403 0.001199 1.141961e-06 0.463631 True md_ensemble 177 1110 - OG1_Lyso_21 OE1_Lyso_141 1 4.923131e-04 9.830654e-08 ; 0.241763 6.163685e-01 4.775910e-03 0.000000e+00 0.001403 0.001199 3.634061e-07 0.421438 True md_ensemble 177 1111 - OG1_Lyso_21 NE2_Lyso_141 1 1.501184e-03 6.024857e-07 ; 0.271593 9.351065e-01 9.759142e-03 1.250825e-04 0.001403 0.001199 1.141430e-06 0.463613 True md_ensemble 177 1112 - OG1_Lyso_21 C_Lyso_141 1 0.000000e+00 1.181616e-06 ; 0.320656 -1.181616e-06 9.494225e-04 0.000000e+00 0.001403 0.001199 1.141961e-06 0.463631 True md_ensemble 177 1113 - OG1_Lyso_21 O_Lyso_141 1 1.986355e-04 8.471804e-08 ; 0.274359 1.164335e-01 1.556930e-03 0.000000e+00 0.001403 0.001199 3.634061e-07 0.421438 True md_ensemble 177 1114 - OG1_Lyso_21 N_Lyso_142 1 0.000000e+00 1.156250e-06 ; 0.320077 -1.156250e-06 8.015000e-06 0.000000e+00 0.001403 0.001199 6.627671e-07 0.443079 True md_ensemble 177 1115 - OG1_Lyso_21 CB_Lyso_142 1 3.616740e-02 2.553268e-04 ; 0.437989 1.280791e+00 2.118385e-02 1.187500e-06 0.001403 0.001199 5.735738e-06 0.530376 True md_ensemble 177 1117 - OG1_Lyso_21 CG2_Lyso_142 1 5.997818e-03 5.137918e-06 ; 0.308176 1.750408e+00 6.071161e-02 5.000500e-04 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 177 1119 - CG2_Lyso_21 O_Lyso_21 1 0.000000e+00 2.487358e-06 ; 0.341176 -2.487358e-06 9.940169e-01 9.163593e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 178 180 - CG2_Lyso_21 N_Lyso_22 1 0.000000e+00 1.799258e-05 ; 0.402338 -1.799258e-05 9.404713e-01 9.700139e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 178 181 - CG2_Lyso_21 CA_Lyso_22 1 0.000000e+00 6.756169e-05 ; 0.449237 -6.756169e-05 4.146448e-01 6.611073e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 178 182 - CG2_Lyso_21 CB_Lyso_22 1 0.000000e+00 5.556175e-05 ; 0.441975 -5.556175e-05 4.013989e-02 1.202376e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 178 183 - CG2_Lyso_21 CG_Lyso_22 1 0.000000e+00 5.134272e-05 ; 0.439076 -5.134272e-05 7.866452e-02 5.427187e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 178 184 - CG2_Lyso_21 CD_Lyso_22 1 0.000000e+00 3.307286e-06 ; 0.349373 -3.307286e-06 2.166163e-02 1.129802e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 185 - CG2_Lyso_21 OE1_Lyso_22 1 0.000000e+00 4.106254e-06 ; 0.355730 -4.106254e-06 9.499310e-03 2.830625e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 178 186 - CG2_Lyso_21 OE2_Lyso_22 1 0.000000e+00 4.106254e-06 ; 0.355730 -4.106254e-06 9.499310e-03 2.830625e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 178 187 - CG2_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.242648e-05 ; 0.390118 -1.242648e-05 2.650000e-07 1.012635e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 198 - CG2_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.242648e-05 ; 0.390118 -1.242648e-05 2.650000e-07 1.012635e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 199 - CG2_Lyso_21 CE1_Lyso_24 1 0.000000e+00 6.794928e-06 ; 0.370978 -6.794928e-06 4.328750e-05 7.992337e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 200 - CG2_Lyso_21 CE2_Lyso_24 1 0.000000e+00 6.794928e-06 ; 0.370978 -6.794928e-06 4.328750e-05 7.992337e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 201 - CG2_Lyso_21 CZ_Lyso_24 1 0.000000e+00 4.919482e-06 ; 0.361127 -4.919482e-06 3.936925e-04 5.699260e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 178 202 - CG2_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.688874e-06 ; 0.343398 -2.688874e-06 5.849725e-04 4.103372e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 178 203 - CG2_Lyso_21 CG2_Lyso_26 1 0.000000e+00 1.119931e-05 ; 0.386752 -1.119931e-05 9.655500e-05 6.091297e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 178 222 - CG2_Lyso_21 CA_Lyso_30 1 0.000000e+00 1.831319e-05 ; 0.402931 -1.831319e-05 2.725500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 178 246 - CG2_Lyso_21 O_Lyso_30 1 0.000000e+00 2.728850e-06 ; 0.343820 -2.728850e-06 6.170000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 178 248 - CG2_Lyso_21 CA_Lyso_105 1 0.000000e+00 3.495293e-05 ; 0.425230 -3.495293e-05 4.998250e-05 2.496450e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 178 816 - CG2_Lyso_21 CG_Lyso_105 1 0.000000e+00 1.505593e-05 ; 0.396408 -1.505593e-05 1.521375e-04 4.509500e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 178 818 - CG2_Lyso_21 CD_Lyso_105 1 0.000000e+00 7.383483e-06 ; 0.373555 -7.383483e-06 2.731750e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 178 819 - CG2_Lyso_21 NE2_Lyso_105 1 0.000000e+00 4.835134e-06 ; 0.360607 -4.835134e-06 1.023590e-03 7.479575e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 178 821 - CG2_Lyso_21 C_Lyso_105 1 0.000000e+00 6.959293e-06 ; 0.371718 -6.959293e-06 4.996000e-05 1.504500e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 178 822 - CG2_Lyso_21 O_Lyso_105 1 0.000000e+00 2.214343e-06 ; 0.337886 -2.214343e-06 5.003000e-05 1.474550e-04 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 178 823 - CG2_Lyso_21 CA_Lyso_106 1 0.000000e+00 4.178501e-05 ; 0.431604 -4.178501e-05 7.212500e-06 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 178 825 - CG2_Lyso_21 NH1_Lyso_137 1 0.000000e+00 5.005969e-06 ; 0.361652 -5.005969e-06 4.665000e-06 1.250875e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 178 1068 - CG2_Lyso_21 NH2_Lyso_137 1 0.000000e+00 5.005969e-06 ; 0.361652 -5.005969e-06 4.665000e-06 1.250875e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 178 1069 - CG2_Lyso_21 CA_Lyso_141 1 4.302975e-02 3.484010e-04 ; 0.448110 1.328612e+00 2.358134e-02 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 178 1107 - CG2_Lyso_21 CB_Lyso_141 1 1.886919e-02 6.944363e-05 ; 0.392928 1.281781e+00 2.123094e-02 2.127000e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 178 1108 - CG2_Lyso_21 CG_Lyso_141 1 1.301880e-02 2.995881e-05 ; 0.363350 1.414351e+00 2.857936e-02 2.139075e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 178 1109 - CG2_Lyso_21 CD_Lyso_141 1 1.032663e-02 2.109887e-05 ; 0.356219 1.263567e+00 2.038139e-02 2.501300e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 178 1110 - CG2_Lyso_21 OE1_Lyso_141 1 3.990366e-03 4.663085e-06 ; 0.324546 8.536740e-01 8.130565e-03 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 178 1111 - CG2_Lyso_21 NE2_Lyso_141 1 7.400048e-03 1.039859e-05 ; 0.334675 1.316542e+00 2.295176e-02 7.222100e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 178 1112 - CG2_Lyso_21 C_Lyso_141 1 2.164879e-02 8.975626e-05 ; 0.400810 1.305396e+00 2.238530e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 178 1113 - CG2_Lyso_21 O_Lyso_141 1 6.604531e-03 7.630791e-06 ; 0.323933 1.429073e+00 2.953841e-02 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 178 1114 - CG2_Lyso_21 CA_Lyso_142 1 7.924936e-02 1.101127e-03 ; 0.490313 1.425916e+00 2.933010e-02 1.040500e-05 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 178 1116 - CG2_Lyso_21 CB_Lyso_142 1 7.748899e-02 8.836183e-04 ; 0.474429 1.698851e+00 5.408419e-02 8.718600e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 178 1117 - CG2_Lyso_21 OG1_Lyso_142 1 0.000000e+00 3.194861e-06 ; 0.348368 -3.194861e-06 3.210500e-05 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 178 1118 - CG2_Lyso_21 CG2_Lyso_142 1 1.110698e-02 1.972118e-05 ; 0.347981 1.563865e+00 7.302263e-02 2.191395e-03 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 178 1119 - CG2_Lyso_21 CD_Lyso_143 1 0.000000e+00 1.926027e-05 ; 0.404627 -1.926027e-05 2.795000e-06 0.000000e+00 0.001403 0.001199 1.013055e-05 0.556123 True md_ensemble 178 1126 - CG2_Lyso_21 NH1_Lyso_145 1 0.000000e+00 5.393190e-06 ; 0.363904 -5.393190e-06 1.805000e-06 6.530350e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 178 1144 - CG2_Lyso_21 NH2_Lyso_145 1 0.000000e+00 5.393190e-06 ; 0.363904 -5.393190e-06 1.805000e-06 6.530350e-04 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 178 1145 - C_Lyso_21 CG_Lyso_22 1 0.000000e+00 9.084049e-06 ; 0.380064 -9.084049e-06 9.999387e-01 9.994784e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 179 184 - C_Lyso_21 CD_Lyso_22 1 0.000000e+00 7.592279e-07 ; 0.309052 -7.592279e-07 3.465368e-01 1.387150e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 185 - C_Lyso_21 OE1_Lyso_22 1 4.888402e-04 5.873766e-07 ; 0.326056 1.017085e-01 1.078690e-01 1.492678e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 179 186 - C_Lyso_21 OE2_Lyso_22 1 4.888402e-04 5.873766e-07 ; 0.326056 1.017085e-01 1.078690e-01 1.492678e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 179 187 - C_Lyso_21 O_Lyso_22 1 0.000000e+00 8.268635e-06 ; 0.377097 -8.268635e-06 8.202329e-01 8.867706e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 179 189 - C_Lyso_21 N_Lyso_23 1 0.000000e+00 1.231485e-06 ; 0.321763 -1.231485e-06 1.000000e+00 9.401928e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 179 190 - C_Lyso_21 CA_Lyso_23 1 0.000000e+00 4.496159e-06 ; 0.358429 -4.496159e-06 9.875629e-01 5.183018e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 179 191 - C_Lyso_21 C_Lyso_23 1 0.000000e+00 3.296733e-06 ; 0.349280 -3.296733e-06 8.115000e-06 2.459310e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 192 - C_Lyso_21 N_Lyso_24 1 0.000000e+00 1.339336e-06 ; 0.324022 -1.339336e-06 4.107000e-05 8.093037e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 179 194 - C_Lyso_21 CD1_Lyso_24 1 0.000000e+00 4.320314e-06 ; 0.357240 -4.320314e-06 5.073250e-05 4.052645e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 198 - C_Lyso_21 CD2_Lyso_24 1 0.000000e+00 4.320314e-06 ; 0.357240 -4.320314e-06 5.073250e-05 4.052645e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 199 - C_Lyso_21 CE1_Lyso_24 1 0.000000e+00 4.031852e-06 ; 0.355188 -4.031852e-06 8.693500e-05 3.333570e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 200 - C_Lyso_21 CE2_Lyso_24 1 0.000000e+00 4.031852e-06 ; 0.355188 -4.031852e-06 8.693500e-05 3.333570e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 201 - C_Lyso_21 CZ_Lyso_24 1 0.000000e+00 3.991607e-06 ; 0.354892 -3.991607e-06 3.885500e-05 8.068675e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 179 202 - C_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.173771e-06 ; 0.337366 -2.173771e-06 3.422500e-06 4.247700e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 179 203 - C_Lyso_21 CA_Lyso_141 1 0.000000e+00 2.240226e-05 ; 0.409755 -2.240226e-05 9.687500e-06 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 179 1107 - C_Lyso_21 CB_Lyso_141 1 0.000000e+00 7.859699e-06 ; 0.375506 -7.859699e-06 2.372775e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 179 1108 - C_Lyso_21 CG_Lyso_141 1 1.975660e-02 1.138895e-04 ; 0.423443 8.568025e-01 8.187795e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 179 1109 - C_Lyso_21 CD_Lyso_141 1 8.995817e-03 2.089160e-05 ; 0.363905 9.683885e-01 1.051522e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 179 1110 - C_Lyso_21 OE1_Lyso_141 1 2.192249e-03 2.294354e-06 ; 0.318636 5.236723e-01 3.879697e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 179 1111 - C_Lyso_21 NE2_Lyso_141 1 6.282278e-03 7.890120e-06 ; 0.328469 1.250520e+00 1.979385e-02 4.821500e-05 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 179 1112 - C_Lyso_21 CG2_Lyso_142 1 0.000000e+00 5.028324e-06 ; 0.361786 -5.028324e-06 7.800275e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 179 1119 - O_Lyso_21 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 180 - O_Lyso_21 CB_Lyso_22 1 0.000000e+00 2.678458e-05 ; 0.415901 -2.678458e-05 1.000000e+00 9.999839e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 180 183 - O_Lyso_21 CG_Lyso_22 1 0.000000e+00 6.400316e-06 ; 0.369133 -6.400316e-06 5.739565e-01 6.383463e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 180 184 - O_Lyso_21 CD_Lyso_22 1 3.648086e-04 4.424849e-07 ; 0.326567 7.519203e-02 1.706141e-01 3.953817e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 180 185 - O_Lyso_21 OE1_Lyso_22 1 0.000000e+00 4.708830e-06 ; 0.359812 -4.708830e-06 2.721495e-01 7.088901e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 180 186 - O_Lyso_21 OE2_Lyso_22 1 0.000000e+00 4.708830e-06 ; 0.359812 -4.708830e-06 2.721495e-01 7.088901e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 180 187 - O_Lyso_21 C_Lyso_22 1 0.000000e+00 1.129891e-06 ; 0.319462 -1.129891e-06 9.999907e-01 9.815896e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 180 188 - O_Lyso_21 O_Lyso_22 1 0.000000e+00 8.007886e-06 ; 0.376091 -8.007886e-06 9.909803e-01 8.580450e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 180 189 - O_Lyso_21 N_Lyso_23 1 0.000000e+00 1.674225e-06 ; 0.330104 -1.674225e-06 9.042407e-01 5.844037e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 180 190 - O_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.515467e-06 ; 0.351155 -3.515467e-06 4.286340e-01 2.906351e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 180 191 - O_Lyso_21 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 193 - O_Lyso_21 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 205 - O_Lyso_21 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 217 - O_Lyso_21 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 224 - O_Lyso_21 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 232 - O_Lyso_21 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 236 - O_Lyso_21 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 244 - O_Lyso_21 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 248 - O_Lyso_21 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 258 - O_Lyso_21 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 266 - O_Lyso_21 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 274 - O_Lyso_21 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 281 - O_Lyso_21 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 290 - O_Lyso_21 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 296 - O_Lyso_21 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 303 - O_Lyso_21 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 309 - O_Lyso_21 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 317 - O_Lyso_21 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 322 - O_Lyso_21 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 325 - O_Lyso_21 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 330 - O_Lyso_21 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 335 - O_Lyso_21 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 344 - O_Lyso_21 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 350 - O_Lyso_21 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 356 - O_Lyso_21 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 357 - O_Lyso_21 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 359 - O_Lyso_21 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 367 - O_Lyso_21 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 372 - O_Lyso_21 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 373 - O_Lyso_21 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 375 - O_Lyso_21 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 384 - O_Lyso_21 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 389 - O_Lyso_21 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 397 - O_Lyso_21 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 401 - O_Lyso_21 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 412 - O_Lyso_21 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 417 - O_Lyso_21 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 420 - O_Lyso_21 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 427 - O_Lyso_21 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 432 - O_Lyso_21 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 435 - O_Lyso_21 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 439 - O_Lyso_21 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 446 - O_Lyso_21 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 454 - O_Lyso_21 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 461 - O_Lyso_21 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 470 - O_Lyso_21 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 475 - O_Lyso_21 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 476 - O_Lyso_21 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 478 - O_Lyso_21 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 484 - O_Lyso_21 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 485 - O_Lyso_21 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 487 - O_Lyso_21 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 492 - O_Lyso_21 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 498 - O_Lyso_21 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 499 - O_Lyso_21 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 501 - O_Lyso_21 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 510 - O_Lyso_21 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 518 - O_Lyso_21 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 529 - O_Lyso_21 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 534 - O_Lyso_21 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 537 - O_Lyso_21 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 543 - O_Lyso_21 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 546 - O_Lyso_21 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 551 - O_Lyso_21 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 552 - O_Lyso_21 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 554 - O_Lyso_21 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 561 - O_Lyso_21 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 566 - O_Lyso_21 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 567 - O_Lyso_21 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 569 - O_Lyso_21 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 574 - O_Lyso_21 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 579 - O_Lyso_21 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 586 - O_Lyso_21 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 597 - O_Lyso_21 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 601 - O_Lyso_21 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 609 - O_Lyso_21 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 617 - O_Lyso_21 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 628 - O_Lyso_21 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 633 - O_Lyso_21 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 636 - O_Lyso_21 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 641 - O_Lyso_21 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 650 - O_Lyso_21 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 658 - O_Lyso_21 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 667 - O_Lyso_21 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 674 - O_Lyso_21 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 681 - O_Lyso_21 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 693 - O_Lyso_21 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 698 - O_Lyso_21 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 699 - O_Lyso_21 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 701 - O_Lyso_21 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 707 - O_Lyso_21 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 715 - O_Lyso_21 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 720 - O_Lyso_21 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 721 - O_Lyso_21 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 723 - O_Lyso_21 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 728 - O_Lyso_21 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 735 - O_Lyso_21 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 746 - O_Lyso_21 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 757 - O_Lyso_21 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 762 - O_Lyso_21 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 767 - O_Lyso_21 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 772 - O_Lyso_21 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 780 - O_Lyso_21 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 785 - O_Lyso_21 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 788 - O_Lyso_21 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 796 - O_Lyso_21 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 803 - O_Lyso_21 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 814 - O_Lyso_21 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 820 - O_Lyso_21 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 823 - O_Lyso_21 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 831 - O_Lyso_21 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 835 - O_Lyso_21 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 841 - O_Lyso_21 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 842 - O_Lyso_21 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 844 - O_Lyso_21 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 851 - O_Lyso_21 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 855 - O_Lyso_21 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 862 - O_Lyso_21 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 867 - O_Lyso_21 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 871 - O_Lyso_21 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 882 - O_Lyso_21 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 889 - O_Lyso_21 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 894 - O_Lyso_21 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 897 - O_Lyso_21 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 903 - O_Lyso_21 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 911 - O_Lyso_21 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 922 - O_Lyso_21 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 930 - O_Lyso_21 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 938 - O_Lyso_21 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 944 - O_Lyso_21 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 947 - O_Lyso_21 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 953 - O_Lyso_21 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 956 - O_Lyso_21 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 965 - O_Lyso_21 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 976 - O_Lyso_21 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 990 - O_Lyso_21 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 995 - O_Lyso_21 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 996 - O_Lyso_21 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 998 - O_Lyso_21 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1004 - O_Lyso_21 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1005 - O_Lyso_21 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1007 - O_Lyso_21 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1012 - O_Lyso_21 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1017 - O_Lyso_21 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1024 - O_Lyso_21 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1029 - O_Lyso_21 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1032 - O_Lyso_21 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1040 - O_Lyso_21 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1045 - O_Lyso_21 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1054 - O_Lyso_21 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1060 - O_Lyso_21 NH1_Lyso_137 1 0.000000e+00 8.919659e-07 ; 0.313229 -8.919659e-07 3.725000e-06 1.248250e-04 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 180 1068 - O_Lyso_21 NH2_Lyso_137 1 0.000000e+00 8.919659e-07 ; 0.313229 -8.919659e-07 3.725000e-06 1.248250e-04 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 180 1069 - O_Lyso_21 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1071 - O_Lyso_21 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1085 - O_Lyso_21 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1097 - O_Lyso_21 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1102 - O_Lyso_21 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1105 - O_Lyso_21 CB_Lyso_141 1 0.000000e+00 2.652666e-06 ; 0.343010 -2.652666e-06 1.431325e-04 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 180 1108 - O_Lyso_21 CG_Lyso_141 1 7.028792e-03 1.676742e-05 ; 0.365537 7.366060e-01 6.253620e-03 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 180 1109 - O_Lyso_21 CD_Lyso_141 1 3.946112e-03 4.393116e-06 ; 0.321934 8.861478e-01 8.744610e-03 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 180 1110 - O_Lyso_21 OE1_Lyso_141 1 5.050681e-03 6.608259e-06 ; 0.330717 9.650566e-01 1.043696e-02 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 180 1111 - O_Lyso_21 NE2_Lyso_141 1 1.792766e-03 6.703981e-07 ; 0.268412 1.198545e+00 1.761661e-02 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 180 1112 - O_Lyso_21 O_Lyso_141 1 0.000000e+00 3.385298e-06 ; 0.350052 -3.385298e-06 5.055150e-04 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 180 1114 - O_Lyso_21 CG2_Lyso_142 1 0.000000e+00 1.923491e-06 ; 0.333944 -1.923491e-06 1.837100e-04 7.956500e-05 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 180 1119 - O_Lyso_21 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1121 - O_Lyso_21 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1128 - O_Lyso_21 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1133 - O_Lyso_21 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1136 - O_Lyso_21 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1147 - O_Lyso_21 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1152 - O_Lyso_21 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1161 - O_Lyso_21 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1172 - O_Lyso_21 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1179 - O_Lyso_21 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1187 - O_Lyso_21 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1194 - O_Lyso_21 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1201 - O_Lyso_21 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1206 - O_Lyso_21 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1217 - O_Lyso_21 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1224 - O_Lyso_21 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1228 - O_Lyso_21 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1235 - O_Lyso_21 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1249 - O_Lyso_21 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1254 - O_Lyso_21 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1255 - O_Lyso_21 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1257 - O_Lyso_21 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1262 - O_Lyso_21 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 180 1274 - O_Lyso_21 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1283 - O_Lyso_21 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 180 1284 - N_Lyso_22 CD_Lyso_22 1 0.000000e+00 8.096240e-07 ; 0.310711 -8.096240e-07 7.986972e-01 6.837308e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 185 - N_Lyso_22 OE1_Lyso_22 1 1.832472e-04 8.873348e-08 ; 0.280226 9.460786e-02 2.264090e-01 3.596899e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 181 186 - N_Lyso_22 OE2_Lyso_22 1 1.832472e-04 8.873348e-08 ; 0.280226 9.460786e-02 2.264090e-01 3.596899e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 181 187 - N_Lyso_22 CA_Lyso_23 1 0.000000e+00 2.248591e-06 ; 0.338319 -2.248591e-06 1.000000e+00 9.683315e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 181 191 - N_Lyso_22 C_Lyso_23 1 0.000000e+00 9.044524e-07 ; 0.313592 -9.044524e-07 9.633525e-04 3.543612e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 192 - N_Lyso_22 N_Lyso_24 1 0.000000e+00 4.011033e-06 ; 0.355035 -4.011033e-06 5.271442e-03 1.374545e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 181 194 - N_Lyso_22 CA_Lyso_24 1 0.000000e+00 5.043751e-06 ; 0.361879 -5.043751e-06 1.755250e-04 8.989397e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 181 195 - N_Lyso_22 CB_Lyso_24 1 0.000000e+00 2.519177e-06 ; 0.341537 -2.519177e-06 1.401725e-04 5.919520e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 181 196 - N_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.875450e-06 ; 0.333241 -1.875450e-06 2.687825e-04 8.240225e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 197 - N_Lyso_22 CD1_Lyso_24 1 0.000000e+00 1.571758e-06 ; 0.328372 -1.571758e-06 2.490680e-03 3.291700e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 198 - N_Lyso_22 CD2_Lyso_24 1 0.000000e+00 1.571758e-06 ; 0.328372 -1.571758e-06 2.490680e-03 3.291700e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 199 - N_Lyso_22 CZ_Lyso_24 1 0.000000e+00 1.514588e-06 ; 0.327359 -1.514588e-06 1.307472e-03 3.577675e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 181 202 - N_Lyso_22 OH_Lyso_24 1 0.000000e+00 9.845065e-07 ; 0.315817 -9.845065e-07 5.430250e-05 1.709850e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 181 203 - N_Lyso_22 CB_Lyso_141 1 0.000000e+00 5.759545e-06 ; 0.365903 -5.759545e-06 2.650500e-05 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 181 1108 - N_Lyso_22 CG_Lyso_141 1 0.000000e+00 3.756823e-06 ; 0.353103 -3.756823e-06 1.034520e-03 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 181 1109 - N_Lyso_22 CD_Lyso_141 1 5.482671e-03 1.378611e-05 ; 0.368758 5.451081e-01 4.070707e-03 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 181 1110 - N_Lyso_22 OE1_Lyso_141 1 1.169530e-03 1.090060e-06 ; 0.312541 3.136986e-01 2.422960e-03 0.000000e+00 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 181 1111 - N_Lyso_22 NE2_Lyso_141 1 6.877505e-03 1.189217e-05 ; 0.346448 9.943534e-01 1.114552e-02 0.000000e+00 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 181 1112 - CA_Lyso_22 OE1_Lyso_22 1 0.000000e+00 6.596421e-07 ; 0.305452 -6.596421e-07 9.883176e-01 9.795280e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 182 186 - CA_Lyso_22 OE2_Lyso_22 1 0.000000e+00 6.596421e-07 ; 0.305452 -6.596421e-07 9.883176e-01 9.795280e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 182 187 - CA_Lyso_22 C_Lyso_23 1 0.000000e+00 2.093425e-05 ; 0.407447 -2.093425e-05 9.999947e-01 9.999834e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 192 - CA_Lyso_22 O_Lyso_23 1 0.000000e+00 6.504187e-06 ; 0.369629 -6.504187e-06 1.398850e-04 6.980317e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 182 193 - CA_Lyso_22 N_Lyso_24 1 0.000000e+00 1.598169e-05 ; 0.398384 -1.598169e-05 9.988646e-01 3.282955e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 182 194 - CA_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.231743e-04 ; 0.472291 -1.231743e-04 9.590684e-01 3.269554e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 182 195 - CA_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.089231e-05 ; 0.438754 -5.089231e-05 4.910967e-01 1.611811e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 182 196 - CA_Lyso_22 CG_Lyso_24 1 7.080933e-03 7.959819e-05 ; 0.473299 1.574772e-01 5.669076e-01 2.652244e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 197 - CA_Lyso_22 CD1_Lyso_24 1 3.058352e-03 1.806646e-05 ; 0.425172 1.294321e-01 5.335093e-01 4.306110e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 198 - CA_Lyso_22 CD2_Lyso_24 1 3.058352e-03 1.806646e-05 ; 0.425172 1.294321e-01 5.335093e-01 4.306110e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 199 - CA_Lyso_22 CE1_Lyso_24 1 3.497004e-03 2.047552e-05 ; 0.424544 1.493129e-01 5.218363e-01 2.861434e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 200 - CA_Lyso_22 CE2_Lyso_24 1 3.497004e-03 2.047552e-05 ; 0.424544 1.493129e-01 5.218363e-01 2.861434e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 201 - CA_Lyso_22 CZ_Lyso_24 1 7.404327e-03 6.898063e-05 ; 0.458712 1.986937e-01 4.742804e-01 9.955490e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 182 202 - CA_Lyso_22 OH_Lyso_24 1 5.700601e-03 4.345572e-05 ; 0.443630 1.869538e-01 5.099432e-02 8.969175e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 182 203 - CA_Lyso_22 O_Lyso_24 1 0.000000e+00 6.441219e-06 ; 0.369330 -6.441219e-06 4.150000e-06 4.719644e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 182 205 - CA_Lyso_22 CG2_Lyso_26 1 0.000000e+00 2.188964e-05 ; 0.408965 -2.188964e-05 5.001750e-05 5.778525e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 182 222 - CA_Lyso_22 CE_Lyso_35 1 0.000000e+00 5.591961e-05 ; 0.442212 -5.591961e-05 8.975000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 182 287 - CA_Lyso_22 CZ_Lyso_137 1 0.000000e+00 2.120952e-05 ; 0.407891 -2.120952e-05 1.791250e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 182 1067 - CA_Lyso_22 NH1_Lyso_137 1 0.000000e+00 7.889605e-06 ; 0.375625 -7.889605e-06 9.069350e-04 1.250975e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 182 1068 - CA_Lyso_22 NH2_Lyso_137 1 0.000000e+00 7.889605e-06 ; 0.375625 -7.889605e-06 9.069350e-04 1.250975e-04 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 182 1069 - CA_Lyso_22 CB_Lyso_141 1 0.000000e+00 4.214926e-05 ; 0.431916 -4.214926e-05 1.348625e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 182 1108 - CA_Lyso_22 CG_Lyso_141 1 4.271543e-02 6.631373e-04 ; 0.499463 6.878695e-01 5.606305e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 182 1109 - CA_Lyso_22 CD_Lyso_141 1 2.084095e-02 1.072603e-04 ; 0.415515 1.012363e+00 1.160477e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 182 1110 - CA_Lyso_22 OE1_Lyso_141 1 6.756746e-03 1.489516e-05 ; 0.360760 7.662491e-01 6.683362e-03 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 182 1111 - CA_Lyso_22 NE2_Lyso_141 1 1.189105e-02 2.483533e-05 ; 0.357527 1.423345e+00 2.916150e-02 0.000000e+00 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 182 1112 - CA_Lyso_22 CG2_Lyso_142 1 0.000000e+00 3.243432e-05 ; 0.422588 -3.243432e-05 1.020350e-04 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 182 1119 - CB_Lyso_22 CA_Lyso_23 1 0.000000e+00 1.891971e-05 ; 0.404026 -1.891971e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 183 191 - CB_Lyso_22 C_Lyso_23 1 0.000000e+00 1.144349e-05 ; 0.387448 -1.144349e-05 4.678544e-01 4.811355e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 192 - CB_Lyso_22 N_Lyso_24 1 0.000000e+00 1.137847e-05 ; 0.387264 -1.137847e-05 5.284601e-01 1.472687e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 183 194 - CB_Lyso_22 CA_Lyso_24 1 0.000000e+00 9.105839e-05 ; 0.460550 -9.105839e-05 5.331519e-01 1.499884e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 183 195 - CB_Lyso_22 CB_Lyso_24 1 4.264682e-03 4.913651e-05 ; 0.475247 9.253563e-02 4.887181e-01 8.083379e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 183 196 - CB_Lyso_22 CG_Lyso_24 1 3.660804e-03 1.835213e-05 ; 0.413700 1.825604e-01 7.667484e-01 2.202554e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 197 - CB_Lyso_22 CD1_Lyso_24 1 9.988877e-04 1.581962e-06 ; 0.341413 1.576802e-01 5.972702e-01 2.783285e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 198 - CB_Lyso_22 CD2_Lyso_24 1 9.988877e-04 1.581962e-06 ; 0.341413 1.576802e-01 5.972702e-01 2.783285e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 199 - CB_Lyso_22 CE1_Lyso_24 1 8.114488e-04 9.452529e-07 ; 0.324375 1.741463e-01 6.345603e-01 2.146860e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 200 - CB_Lyso_22 CE2_Lyso_24 1 8.114488e-04 9.452529e-07 ; 0.324375 1.741463e-01 6.345603e-01 2.146860e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 201 - CB_Lyso_22 CZ_Lyso_24 1 1.855438e-03 4.146610e-06 ; 0.361583 2.075581e-01 7.921022e-01 1.399422e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 202 - CB_Lyso_22 OH_Lyso_24 1 1.576334e-03 2.768284e-06 ; 0.347344 2.244015e-01 3.158076e-01 4.021120e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 183 203 - CB_Lyso_22 C_Lyso_24 1 0.000000e+00 9.899709e-06 ; 0.382797 -9.899709e-06 2.270000e-06 3.711777e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 183 204 - CB_Lyso_22 O_Lyso_24 1 0.000000e+00 3.352852e-06 ; 0.349772 -3.352852e-06 3.513250e-05 4.935812e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 183 205 - CB_Lyso_22 CB_Lyso_26 1 0.000000e+00 5.200324e-05 ; 0.439544 -5.200324e-05 4.994250e-05 3.316347e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 183 220 - CB_Lyso_22 CG2_Lyso_26 1 0.000000e+00 1.002221e-05 ; 0.383190 -1.002221e-05 4.994750e-05 6.471595e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 183 222 - CB_Lyso_22 CG_Lyso_32 1 0.000000e+00 4.658814e-05 ; 0.435535 -4.658814e-05 6.240750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 183 262 - CB_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.480652e-05 ; 0.395856 -1.480652e-05 2.039300e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 183 263 - CB_Lyso_22 CD2_Lyso_32 1 0.000000e+00 2.307738e-05 ; 0.410770 -2.307738e-05 1.770000e-06 1.067250e-05 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 183 264 - CB_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.696048e-05 ; 0.400362 -1.696048e-05 5.003750e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 183 829 - CB_Lyso_22 CZ_Lyso_137 1 0.000000e+00 1.058296e-05 ; 0.384932 -1.058296e-05 1.316250e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 183 1067 - CB_Lyso_22 NH1_Lyso_137 1 0.000000e+00 4.442563e-06 ; 0.358071 -4.442563e-06 2.950075e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 183 1068 - CB_Lyso_22 NH2_Lyso_137 1 0.000000e+00 4.442563e-06 ; 0.358071 -4.442563e-06 2.950075e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 183 1069 - CB_Lyso_22 CA_Lyso_141 1 0.000000e+00 6.091823e-05 ; 0.445378 -6.091823e-05 2.550000e-06 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 183 1107 - CB_Lyso_22 CB_Lyso_141 1 0.000000e+00 3.222399e-05 ; 0.422359 -3.222399e-05 8.000000e-07 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 183 1108 - CB_Lyso_22 CG_Lyso_141 1 1.292757e-02 1.504637e-04 ; 0.476050 2.776781e-01 2.234977e-03 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 183 1109 - CB_Lyso_22 CD_Lyso_141 1 1.587494e-02 8.160545e-05 ; 0.415433 7.720488e-01 6.770835e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 183 1110 - CB_Lyso_22 OE1_Lyso_141 1 3.506447e-03 6.288832e-06 ; 0.348565 4.887699e-01 3.587677e-03 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 183 1111 - CB_Lyso_22 NE2_Lyso_141 1 1.633030e-02 5.032777e-05 ; 0.381477 1.324710e+00 2.337592e-02 1.122000e-05 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 183 1112 - CB_Lyso_22 O_Lyso_141 1 0.000000e+00 4.241780e-06 ; 0.356694 -4.241780e-06 7.125000e-07 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 183 1114 - CB_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.614128e-05 ; 0.398714 -1.614128e-05 8.072750e-05 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 183 1119 - CG_Lyso_22 O_Lyso_22 1 0.000000e+00 2.718255e-06 ; 0.343709 -2.718255e-06 9.984975e-01 9.684621e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 184 189 - CG_Lyso_22 N_Lyso_23 1 0.000000e+00 2.615236e-05 ; 0.415074 -2.615236e-05 9.634163e-01 9.897772e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 184 190 - CG_Lyso_22 CA_Lyso_23 1 0.000000e+00 5.014018e-05 ; 0.438210 -5.014018e-05 3.701533e-01 5.386806e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 184 191 - CG_Lyso_22 C_Lyso_23 1 0.000000e+00 6.231480e-05 ; 0.446220 -6.231480e-05 2.188762e-02 1.949458e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 192 - CG_Lyso_22 N_Lyso_24 1 0.000000e+00 3.000437e-05 ; 0.419854 -3.000437e-05 1.967195e-02 5.092279e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 184 194 - CG_Lyso_22 CA_Lyso_24 1 0.000000e+00 2.694854e-04 ; 0.504132 -2.694854e-04 3.185399e-02 7.830882e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 184 195 - CG_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.585016e-04 ; 0.482321 -1.585016e-04 4.938934e-02 5.446693e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 184 196 - CG_Lyso_22 CG_Lyso_24 1 3.502912e-03 2.283137e-05 ; 0.432199 1.343589e-01 2.294675e-01 1.682895e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 197 - CG_Lyso_22 CD1_Lyso_24 1 1.657887e-03 4.306067e-06 ; 0.370756 1.595766e-01 4.603949e-01 2.067771e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 198 - CG_Lyso_22 CD2_Lyso_24 1 1.657887e-03 4.306067e-06 ; 0.370756 1.595766e-01 4.603949e-01 2.067771e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 199 - CG_Lyso_22 CE1_Lyso_24 1 9.892755e-04 1.378982e-06 ; 0.334226 1.774254e-01 5.637016e-01 1.789318e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 200 - CG_Lyso_22 CE2_Lyso_24 1 9.892755e-04 1.378982e-06 ; 0.334226 1.774254e-01 5.637016e-01 1.789318e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 201 - CG_Lyso_22 CZ_Lyso_24 1 1.545972e-03 2.831821e-06 ; 0.349793 2.109975e-01 5.523973e-01 9.127947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 184 202 - CG_Lyso_22 OH_Lyso_24 1 1.328370e-03 1.936661e-06 ; 0.336736 2.277846e-01 3.381564e-01 4.031545e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 184 203 - CG_Lyso_22 CB_Lyso_26 1 0.000000e+00 5.218595e-05 ; 0.439673 -5.218595e-05 5.001250e-05 3.449522e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 184 220 - CG_Lyso_22 CG2_Lyso_26 1 0.000000e+00 9.494731e-06 ; 0.381467 -9.494731e-06 5.108750e-05 5.674110e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 184 222 - CG_Lyso_22 CA_Lyso_30 1 0.000000e+00 2.604262e-05 ; 0.414929 -2.604262e-05 1.434250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 184 246 - CG_Lyso_22 CG_Lyso_32 1 0.000000e+00 6.019653e-05 ; 0.444936 -6.019653e-05 3.690000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 184 262 - CG_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.530633e-05 ; 0.396953 -1.530633e-05 1.530750e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 184 263 - CG_Lyso_22 CD_Lyso_35 1 0.000000e+00 2.028305e-05 ; 0.406376 -2.028305e-05 1.689600e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 184 286 - CG_Lyso_22 NE2_Lyso_105 1 0.000000e+00 1.058522e-05 ; 0.384939 -1.058522e-05 1.306250e-05 1.192402e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 184 821 - CG_Lyso_22 O_Lyso_105 1 0.000000e+00 2.866238e-06 ; 0.345231 -2.866238e-06 7.018250e-05 1.086695e-03 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 184 823 - CG_Lyso_22 CA_Lyso_106 1 0.000000e+00 4.293866e-05 ; 0.432584 -4.293866e-05 1.141325e-04 6.507900e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 184 825 - CG_Lyso_22 SD_Lyso_106 1 0.000000e+00 9.355017e-06 ; 0.380996 -9.355017e-06 6.112000e-05 0.000000e+00 0.001403 0.001199 6.485086e-06 0.535831 True md_ensemble 184 828 - CG_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.471896e-05 ; 0.395661 -1.471896e-05 1.852175e-04 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 184 829 - CG_Lyso_22 CG_Lyso_137 1 0.000000e+00 2.381198e-05 ; 0.411844 -2.381198e-05 3.123750e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 184 1064 - CG_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.977293e-05 ; 0.405514 -1.977293e-05 1.815025e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 184 1065 - CG_Lyso_22 NE_Lyso_137 1 0.000000e+00 4.169895e-06 ; 0.356186 -4.169895e-06 4.858500e-04 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 184 1066 - CG_Lyso_22 CZ_Lyso_137 1 1.523217e-02 1.084917e-04 ; 0.438638 5.346468e-01 3.976342e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 184 1067 - CG_Lyso_22 NH1_Lyso_137 1 1.355326e-02 4.061002e-05 ; 0.379692 1.130822e+00 1.513490e-02 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 184 1068 - CG_Lyso_22 NH2_Lyso_137 1 1.355326e-02 4.061002e-05 ; 0.379692 1.130822e+00 1.513490e-02 0.000000e+00 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 184 1069 - CG_Lyso_22 CA_Lyso_141 1 0.000000e+00 3.469802e-05 ; 0.424970 -3.469802e-05 6.517150e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 184 1107 - CG_Lyso_22 CB_Lyso_141 1 5.077548e-03 6.324932e-05 ; 0.481468 1.019042e-01 1.507030e-03 2.367500e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 184 1108 - CG_Lyso_22 CG_Lyso_141 1 1.444676e-02 5.610329e-05 ; 0.396463 9.300206e-01 9.648492e-03 2.498300e-04 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 184 1109 - CG_Lyso_22 CD_Lyso_141 1 1.389547e-02 3.689660e-05 ; 0.372122 1.308278e+00 2.253039e-02 5.201550e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 184 1110 - CG_Lyso_22 OE1_Lyso_141 1 4.053048e-03 3.989298e-06 ; 0.315393 1.029454e+00 1.205808e-02 2.501325e-04 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 184 1111 - CG_Lyso_22 NE2_Lyso_141 1 8.062419e-03 1.011350e-05 ; 0.328402 1.606827e+00 4.400137e-02 1.108610e-03 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 184 1112 - CG_Lyso_22 C_Lyso_141 1 0.000000e+00 8.648869e-06 ; 0.378512 -8.648869e-06 1.026375e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 184 1113 - CG_Lyso_22 O_Lyso_141 1 0.000000e+00 2.805199e-06 ; 0.344612 -2.805199e-06 8.603750e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 184 1114 - CG_Lyso_22 CB_Lyso_142 1 0.000000e+00 4.311675e-05 ; 0.432733 -4.311675e-05 1.099150e-04 1.576875e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 184 1117 - CG_Lyso_22 CG2_Lyso_142 1 0.000000e+00 2.442492e-06 ; 0.340659 -2.442492e-06 4.020675e-04 1.547755e-03 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 184 1119 - CD_Lyso_22 C_Lyso_22 1 0.000000e+00 1.258247e-06 ; 0.322340 -1.258247e-06 7.816264e-01 7.187885e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 188 - CD_Lyso_22 O_Lyso_22 1 0.000000e+00 3.146004e-07 ; 0.287175 -3.146004e-07 2.728455e-01 1.263998e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 185 189 - CD_Lyso_22 N_Lyso_23 1 0.000000e+00 2.333990e-05 ; 0.411158 -2.333990e-05 1.554201e-02 1.090930e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 185 190 - CD_Lyso_22 CA_Lyso_23 1 0.000000e+00 4.036069e-06 ; 0.355219 -4.036069e-06 7.109675e-04 2.286080e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 185 191 - CD_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.332757e-06 ; 0.363563 -5.332757e-06 4.762675e-04 2.527494e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 185 196 - CD_Lyso_22 CG_Lyso_24 1 0.000000e+00 4.957162e-05 ; 0.437794 -4.957162e-05 8.226692e-03 4.893655e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 197 - CD_Lyso_22 CD1_Lyso_24 1 1.270103e-03 3.010474e-06 ; 0.365146 1.339625e-01 1.385987e-01 1.024338e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 198 - CD_Lyso_22 CD2_Lyso_24 1 1.270103e-03 3.010474e-06 ; 0.365146 1.339625e-01 1.385987e-01 1.024338e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 199 - CD_Lyso_22 CE1_Lyso_24 1 7.368734e-04 8.198132e-07 ; 0.321900 1.655811e-01 2.662647e-01 1.064087e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 200 - CD_Lyso_22 CE2_Lyso_24 1 7.368734e-04 8.198132e-07 ; 0.321900 1.655811e-01 2.662647e-01 1.064087e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 201 - CD_Lyso_22 CZ_Lyso_24 1 1.680300e-03 3.784836e-06 ; 0.362057 1.864948e-01 2.397555e-01 6.379927e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 185 202 - CD_Lyso_22 OH_Lyso_24 1 6.314406e-04 5.298701e-07 ; 0.307119 1.881203e-01 1.504739e-01 3.879550e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 185 203 - CD_Lyso_22 CG_Lyso_32 1 0.000000e+00 1.925189e-05 ; 0.404613 -1.925189e-05 5.817500e-05 2.744775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 185 262 - CD_Lyso_22 CD1_Lyso_32 1 0.000000e+00 6.054100e-06 ; 0.367427 -6.054100e-06 2.098400e-04 2.498000e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 185 263 - CD_Lyso_22 CD2_Lyso_32 1 0.000000e+00 6.918328e-06 ; 0.371535 -6.918328e-06 6.263750e-05 1.563650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 185 264 - CD_Lyso_22 CG_Lyso_35 1 0.000000e+00 9.579896e-06 ; 0.381751 -9.579896e-06 4.542000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 185 285 - CD_Lyso_22 CD_Lyso_35 1 0.000000e+00 7.151140e-06 ; 0.372561 -7.151140e-06 5.731250e-04 2.499175e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 185 286 - CD_Lyso_22 CE_Lyso_35 1 1.797247e-03 7.199159e-06 ; 0.398516 1.121692e-01 1.191143e-02 2.501725e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 185 287 - CD_Lyso_22 NZ_Lyso_35 1 6.370443e-04 8.560896e-07 ; 0.332194 1.185114e-01 1.347484e-02 1.610250e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 185 288 - CD_Lyso_22 NE2_Lyso_105 1 0.000000e+00 1.700238e-06 ; 0.330529 -1.700238e-06 2.927250e-05 2.101312e-03 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 185 821 - CD_Lyso_22 O_Lyso_105 1 0.000000e+00 1.294730e-06 ; 0.323108 -1.294730e-06 3.107000e-05 1.395585e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 185 823 - CD_Lyso_22 CA_Lyso_106 1 0.000000e+00 1.750307e-05 ; 0.401414 -1.750307e-05 1.209725e-04 8.294400e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 185 825 - CD_Lyso_22 CE_Lyso_106 1 0.000000e+00 6.206500e-06 ; 0.368189 -6.206500e-06 1.458500e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 185 829 - CD_Lyso_22 CG_Lyso_137 1 0.000000e+00 7.694912e-06 ; 0.374844 -7.694912e-06 2.826525e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 185 1064 - CD_Lyso_22 CD_Lyso_137 1 0.000000e+00 7.067770e-06 ; 0.372198 -7.067770e-06 5.501475e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 185 1065 - CD_Lyso_22 CZ_Lyso_137 1 1.139276e-02 2.461846e-05 ; 0.359560 1.318067e+00 2.303033e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 185 1067 - CD_Lyso_22 NH1_Lyso_137 1 4.288118e-03 3.498628e-06 ; 0.305683 1.313940e+00 2.281826e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 185 1068 - CD_Lyso_22 NH2_Lyso_137 1 4.288118e-03 3.498628e-06 ; 0.305683 1.313940e+00 2.281826e-02 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 185 1069 - CD_Lyso_22 CA_Lyso_141 1 0.000000e+00 1.455848e-05 ; 0.395300 -1.455848e-05 5.517050e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 185 1107 - CD_Lyso_22 CB_Lyso_141 1 1.241876e-02 7.899301e-05 ; 0.430446 4.880988e-01 3.582283e-03 7.972750e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 185 1108 - CD_Lyso_22 CG_Lyso_141 1 1.876948e-02 8.384084e-05 ; 0.405820 1.050483e+00 1.264020e-02 2.498225e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 185 1109 - CD_Lyso_22 CD_Lyso_141 1 1.509850e-02 3.875655e-05 ; 0.370029 1.470491e+00 3.241276e-02 6.188650e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 185 1110 - CD_Lyso_22 OE1_Lyso_141 1 3.958428e-03 3.646812e-06 ; 0.311936 1.074168e+00 1.332956e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 185 1111 - CD_Lyso_22 NE2_Lyso_141 1 4.555657e-03 3.271114e-06 ; 0.299243 1.586158e+00 4.692525e-02 1.339565e-03 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 185 1112 - CD_Lyso_22 O_Lyso_141 1 0.000000e+00 1.501052e-06 ; 0.327114 -1.501052e-06 4.985000e-06 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 185 1114 - CD_Lyso_22 CB_Lyso_142 1 0.000000e+00 1.968174e-05 ; 0.405358 -1.968174e-05 3.936250e-05 7.193075e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 185 1117 - CD_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.944616e-06 ; 0.334249 -1.944616e-06 1.819850e-04 2.067015e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 185 1119 - OE1_Lyso_22 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 186 - OE1_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 187 - OE1_Lyso_22 C_Lyso_22 1 6.250052e-04 1.129608e-06 ; 0.349012 8.645291e-02 2.089646e-01 3.890236e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 188 - OE1_Lyso_22 O_Lyso_22 1 0.000000e+00 1.488381e-06 ; 0.326883 -1.488381e-06 3.240577e-01 1.187426e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 186 189 - OE1_Lyso_22 N_Lyso_23 1 0.000000e+00 8.198737e-07 ; 0.311037 -8.198737e-07 1.307250e-05 1.615008e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 186 190 - OE1_Lyso_22 CA_Lyso_23 1 0.000000e+00 2.484292e-06 ; 0.341141 -2.484292e-06 1.437500e-06 6.290115e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 186 191 - OE1_Lyso_22 O_Lyso_23 1 0.000000e+00 4.596595e-06 ; 0.359090 -4.596595e-06 1.104500e-05 4.764071e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 186 193 - OE1_Lyso_22 CB_Lyso_24 1 0.000000e+00 2.924983e-06 ; 0.345815 -2.924983e-06 1.931500e-05 1.223106e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 186 196 - OE1_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.137313e-06 ; 0.319637 -1.137313e-06 3.506250e-05 3.563592e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 197 - OE1_Lyso_22 CD1_Lyso_24 1 6.372174e-04 9.073138e-07 ; 0.335412 1.118813e-01 5.100694e-02 5.791470e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 198 - OE1_Lyso_22 CD2_Lyso_24 1 6.372174e-04 9.073138e-07 ; 0.335412 1.118813e-01 5.100694e-02 5.791470e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 199 - OE1_Lyso_22 CE1_Lyso_24 1 5.630377e-04 4.809453e-07 ; 0.308030 1.647856e-01 1.382305e-01 5.610295e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 200 - OE1_Lyso_22 CE2_Lyso_24 1 5.630377e-04 4.809453e-07 ; 0.308030 1.647856e-01 1.382305e-01 5.610295e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 201 - OE1_Lyso_22 CZ_Lyso_24 1 5.761725e-04 5.768091e-07 ; 0.316286 1.438842e-01 7.407985e-02 4.514350e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 186 202 - OE1_Lyso_22 OH_Lyso_24 1 1.293162e-04 2.656170e-08 ; 0.242904 1.573946e-01 7.245345e-02 3.395145e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 186 203 - OE1_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 205 - OE1_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 217 - OE1_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 224 - OE1_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 232 - OE1_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 236 - OE1_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 244 - OE1_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 248 - OE1_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 258 - OE1_Lyso_22 CG_Lyso_32 1 0.000000e+00 5.249414e-06 ; 0.363086 -5.249414e-06 3.288750e-05 3.681925e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 186 262 - OE1_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.609241e-06 ; 0.329017 -1.609241e-06 1.602200e-04 2.501675e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 186 263 - OE1_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.582801e-06 ; 0.328563 -1.582801e-06 1.849575e-04 1.762400e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 186 264 - OE1_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 266 - OE1_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 274 - OE1_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 281 - OE1_Lyso_22 CG_Lyso_35 1 0.000000e+00 2.607996e-06 ; 0.342525 -2.607996e-06 2.573750e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 186 285 - OE1_Lyso_22 CD_Lyso_35 1 0.000000e+00 1.937013e-06 ; 0.334139 -1.937013e-06 3.902400e-04 1.289200e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 186 286 - OE1_Lyso_22 CE_Lyso_35 1 5.501858e-04 7.793186e-07 ; 0.335120 9.710547e-02 8.886900e-03 2.501075e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 186 287 - OE1_Lyso_22 NZ_Lyso_35 1 1.122685e-04 2.816236e-08 ; 0.251132 1.118889e-01 1.184668e-02 1.081375e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 186 288 - OE1_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 290 - OE1_Lyso_22 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 296 - OE1_Lyso_22 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 303 - OE1_Lyso_22 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 309 - OE1_Lyso_22 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 317 - OE1_Lyso_22 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 322 - OE1_Lyso_22 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 325 - OE1_Lyso_22 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 330 - OE1_Lyso_22 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 335 - OE1_Lyso_22 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 344 - OE1_Lyso_22 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 350 - OE1_Lyso_22 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 356 - OE1_Lyso_22 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 357 - OE1_Lyso_22 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 359 - OE1_Lyso_22 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 367 - OE1_Lyso_22 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 372 - OE1_Lyso_22 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 373 - OE1_Lyso_22 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 375 - OE1_Lyso_22 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 384 - OE1_Lyso_22 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 389 - OE1_Lyso_22 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 397 - OE1_Lyso_22 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 401 - OE1_Lyso_22 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 412 - OE1_Lyso_22 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 417 - OE1_Lyso_22 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 420 - OE1_Lyso_22 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 427 - OE1_Lyso_22 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 432 - OE1_Lyso_22 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 435 - OE1_Lyso_22 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 439 - OE1_Lyso_22 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 446 - OE1_Lyso_22 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 454 - OE1_Lyso_22 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 461 - OE1_Lyso_22 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 470 - OE1_Lyso_22 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 475 - OE1_Lyso_22 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 476 - OE1_Lyso_22 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 478 - OE1_Lyso_22 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 484 - OE1_Lyso_22 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 485 - OE1_Lyso_22 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 487 - OE1_Lyso_22 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 492 - OE1_Lyso_22 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 498 - OE1_Lyso_22 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 499 - OE1_Lyso_22 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 501 - OE1_Lyso_22 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 510 - OE1_Lyso_22 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 518 - OE1_Lyso_22 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 529 - OE1_Lyso_22 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 534 - OE1_Lyso_22 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 537 - OE1_Lyso_22 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 543 - OE1_Lyso_22 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 546 - OE1_Lyso_22 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 551 - OE1_Lyso_22 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 552 - OE1_Lyso_22 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 554 - OE1_Lyso_22 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 561 - OE1_Lyso_22 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 566 - OE1_Lyso_22 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 567 - OE1_Lyso_22 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 569 - OE1_Lyso_22 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 574 - OE1_Lyso_22 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 579 - OE1_Lyso_22 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 586 - OE1_Lyso_22 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 597 - OE1_Lyso_22 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 601 - OE1_Lyso_22 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 609 - OE1_Lyso_22 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 617 - OE1_Lyso_22 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 628 - OE1_Lyso_22 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 633 - OE1_Lyso_22 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 636 - OE1_Lyso_22 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 641 - OE1_Lyso_22 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 650 - OE1_Lyso_22 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 658 - OE1_Lyso_22 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 667 - OE1_Lyso_22 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 674 - OE1_Lyso_22 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 681 - OE1_Lyso_22 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 693 - OE1_Lyso_22 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 698 - OE1_Lyso_22 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 699 - OE1_Lyso_22 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 701 - OE1_Lyso_22 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 707 - OE1_Lyso_22 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 715 - OE1_Lyso_22 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 720 - OE1_Lyso_22 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 721 - OE1_Lyso_22 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 723 - OE1_Lyso_22 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 728 - OE1_Lyso_22 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 735 - OE1_Lyso_22 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 746 - OE1_Lyso_22 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 757 - OE1_Lyso_22 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 762 - OE1_Lyso_22 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 767 - OE1_Lyso_22 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 772 - OE1_Lyso_22 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 780 - OE1_Lyso_22 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 785 - OE1_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 788 - OE1_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 796 - OE1_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 803 - OE1_Lyso_22 O_Lyso_104 1 0.000000e+00 2.187935e-06 ; 0.337549 -2.187935e-06 2.446000e-05 1.476027e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 186 814 - OE1_Lyso_22 CG_Lyso_105 1 0.000000e+00 1.215294e-06 ; 0.321408 -1.215294e-06 2.580750e-05 3.091055e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 818 - OE1_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 820 - OE1_Lyso_22 NE2_Lyso_105 1 0.000000e+00 3.241390e-07 ; 0.287891 -3.241390e-07 7.453500e-05 1.425862e-03 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 186 821 - OE1_Lyso_22 O_Lyso_105 1 0.000000e+00 1.194959e-06 ; 0.320956 -1.194959e-06 1.393210e-03 6.509822e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 186 823 - OE1_Lyso_22 CA_Lyso_106 1 0.000000e+00 4.604929e-06 ; 0.359144 -4.604929e-06 9.982000e-05 4.248350e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 186 825 - OE1_Lyso_22 CB_Lyso_106 1 0.000000e+00 2.762205e-06 ; 0.344169 -2.762205e-06 1.134750e-05 2.582500e-06 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 826 - OE1_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.638318e-06 ; 0.342855 -2.638318e-06 1.891000e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 827 - OE1_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.798604e-06 ; 0.332081 -1.798604e-06 4.836750e-05 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 186 829 - OE1_Lyso_22 C_Lyso_106 1 0.000000e+00 1.326951e-06 ; 0.323771 -1.326951e-06 1.620000e-06 4.739000e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 186 830 - OE1_Lyso_22 O_Lyso_106 1 0.000000e+00 3.070765e-06 ; 0.347219 -3.070765e-06 2.024450e-04 1.021327e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 186 831 - OE1_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 835 - OE1_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 841 - OE1_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 842 - OE1_Lyso_22 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 844 - OE1_Lyso_22 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 851 - OE1_Lyso_22 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 855 - OE1_Lyso_22 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 862 - OE1_Lyso_22 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 867 - OE1_Lyso_22 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 871 - OE1_Lyso_22 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 882 - OE1_Lyso_22 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 889 - OE1_Lyso_22 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 894 - OE1_Lyso_22 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 897 - OE1_Lyso_22 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 903 - OE1_Lyso_22 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 911 - OE1_Lyso_22 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 922 - OE1_Lyso_22 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 930 - OE1_Lyso_22 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 938 - OE1_Lyso_22 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 944 - OE1_Lyso_22 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 947 - OE1_Lyso_22 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 953 - OE1_Lyso_22 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 956 - OE1_Lyso_22 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 965 - OE1_Lyso_22 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 976 - OE1_Lyso_22 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 990 - OE1_Lyso_22 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 995 - OE1_Lyso_22 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 996 - OE1_Lyso_22 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 998 - OE1_Lyso_22 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1004 - OE1_Lyso_22 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1005 - OE1_Lyso_22 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1007 - OE1_Lyso_22 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1012 - OE1_Lyso_22 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1017 - OE1_Lyso_22 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1024 - OE1_Lyso_22 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1029 - OE1_Lyso_22 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1032 - OE1_Lyso_22 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1040 - OE1_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1045 - OE1_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1054 - OE1_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1060 - OE1_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.954745e-06 ; 0.334393 -1.954745e-06 3.165725e-04 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 1064 - OE1_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.858790e-06 ; 0.332994 -1.858790e-06 4.701750e-04 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 1065 - OE1_Lyso_22 NE_Lyso_137 1 0.000000e+00 3.965136e-07 ; 0.292767 -3.965136e-07 1.043952e-03 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 186 1066 - OE1_Lyso_22 CZ_Lyso_137 1 4.543187e-03 4.032496e-06 ; 0.310005 1.279638e+00 2.112918e-02 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 186 1067 - OE1_Lyso_22 NH1_Lyso_137 1 1.115513e-03 2.410827e-07 ; 0.244971 1.290397e+00 2.164503e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 186 1068 - OE1_Lyso_22 NH2_Lyso_137 1 1.115513e-03 2.410827e-07 ; 0.244971 1.290397e+00 2.164503e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 186 1069 - OE1_Lyso_22 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1071 - OE1_Lyso_22 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1085 - OE1_Lyso_22 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1097 - OE1_Lyso_22 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1102 - OE1_Lyso_22 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1105 - OE1_Lyso_22 CA_Lyso_141 1 0.000000e+00 3.752084e-06 ; 0.353066 -3.752084e-06 5.497600e-04 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 186 1107 - OE1_Lyso_22 CB_Lyso_141 1 2.523920e-03 3.493094e-06 ; 0.333828 4.559117e-01 3.332877e-03 7.439250e-05 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 1108 - OE1_Lyso_22 CG_Lyso_141 1 3.716892e-03 4.293317e-06 ; 0.323918 8.044649e-01 7.281247e-03 4.970000e-05 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 186 1109 - OE1_Lyso_22 CD_Lyso_141 1 5.789708e-03 6.788536e-06 ; 0.324728 1.234460e+00 1.909382e-02 2.181975e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 186 1110 - OE1_Lyso_22 OE1_Lyso_141 1 4.677452e-03 4.054134e-06 ; 0.308779 1.349151e+00 2.469263e-02 6.315975e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 186 1111 - OE1_Lyso_22 NE2_Lyso_141 1 1.518511e-03 3.770566e-07 ; 0.250706 1.528865e+00 3.694495e-02 9.204275e-04 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 186 1112 - OE1_Lyso_22 C_Lyso_141 1 0.000000e+00 9.988987e-07 ; 0.316199 -9.988987e-07 4.375750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 186 1113 - OE1_Lyso_22 O_Lyso_141 1 0.000000e+00 2.702403e-06 ; 0.343541 -2.702403e-06 5.615575e-04 2.619150e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 186 1114 - OE1_Lyso_22 CB_Lyso_142 1 0.000000e+00 4.953373e-06 ; 0.361334 -4.953373e-06 4.971500e-05 5.551600e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 186 1117 - OE1_Lyso_22 CG2_Lyso_142 1 0.000000e+00 5.548148e-07 ; 0.301078 -5.548148e-07 1.893275e-04 1.973815e-03 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 186 1119 - OE1_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1121 - OE1_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1128 - OE1_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1133 - OE1_Lyso_22 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1136 - OE1_Lyso_22 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1147 - OE1_Lyso_22 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1152 - OE1_Lyso_22 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1161 - OE1_Lyso_22 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1172 - OE1_Lyso_22 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1179 - OE1_Lyso_22 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1187 - OE1_Lyso_22 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1194 - OE1_Lyso_22 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1201 - OE1_Lyso_22 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1206 - OE1_Lyso_22 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1217 - OE1_Lyso_22 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1224 - OE1_Lyso_22 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1228 - OE1_Lyso_22 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1235 - OE1_Lyso_22 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1249 - OE1_Lyso_22 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1254 - OE1_Lyso_22 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1255 - OE1_Lyso_22 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1257 - OE1_Lyso_22 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1262 - OE1_Lyso_22 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 186 1274 - OE1_Lyso_22 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1283 - OE1_Lyso_22 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 186 1284 - OE2_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 187 - OE2_Lyso_22 C_Lyso_22 1 6.250052e-04 1.129608e-06 ; 0.349012 8.645291e-02 2.089646e-01 3.890236e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 188 - OE2_Lyso_22 O_Lyso_22 1 0.000000e+00 1.488381e-06 ; 0.326883 -1.488381e-06 3.240577e-01 1.187426e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 187 189 - OE2_Lyso_22 N_Lyso_23 1 0.000000e+00 8.198737e-07 ; 0.311037 -8.198737e-07 1.307250e-05 1.615008e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 187 190 - OE2_Lyso_22 CA_Lyso_23 1 0.000000e+00 2.484292e-06 ; 0.341141 -2.484292e-06 1.437500e-06 6.290115e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 187 191 - OE2_Lyso_22 O_Lyso_23 1 0.000000e+00 4.596595e-06 ; 0.359090 -4.596595e-06 1.104500e-05 4.764071e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 187 193 - OE2_Lyso_22 CB_Lyso_24 1 0.000000e+00 2.924983e-06 ; 0.345815 -2.924983e-06 1.931500e-05 1.223106e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 187 196 - OE2_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.137313e-06 ; 0.319637 -1.137313e-06 3.506250e-05 3.563592e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 197 - OE2_Lyso_22 CD1_Lyso_24 1 6.372174e-04 9.073138e-07 ; 0.335412 1.118813e-01 5.100694e-02 5.791470e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 198 - OE2_Lyso_22 CD2_Lyso_24 1 6.372174e-04 9.073138e-07 ; 0.335412 1.118813e-01 5.100694e-02 5.791470e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 199 - OE2_Lyso_22 CE1_Lyso_24 1 5.630377e-04 4.809453e-07 ; 0.308030 1.647856e-01 1.382305e-01 5.610295e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 200 - OE2_Lyso_22 CE2_Lyso_24 1 5.630377e-04 4.809453e-07 ; 0.308030 1.647856e-01 1.382305e-01 5.610295e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 201 - OE2_Lyso_22 CZ_Lyso_24 1 5.761725e-04 5.768091e-07 ; 0.316286 1.438842e-01 7.407985e-02 4.514350e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 187 202 - OE2_Lyso_22 OH_Lyso_24 1 1.293162e-04 2.656170e-08 ; 0.242904 1.573946e-01 7.245345e-02 3.395145e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 187 203 - OE2_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 205 - OE2_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 217 - OE2_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 224 - OE2_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 232 - OE2_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 236 - OE2_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 244 - OE2_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 248 - OE2_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 258 - OE2_Lyso_22 CG_Lyso_32 1 0.000000e+00 5.249414e-06 ; 0.363086 -5.249414e-06 3.288750e-05 3.681925e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 187 262 - OE2_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.609241e-06 ; 0.329017 -1.609241e-06 1.602200e-04 2.501675e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 187 263 - OE2_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.582801e-06 ; 0.328563 -1.582801e-06 1.849575e-04 1.762400e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 187 264 - OE2_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 266 - OE2_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 274 - OE2_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 281 - OE2_Lyso_22 CG_Lyso_35 1 0.000000e+00 2.607996e-06 ; 0.342525 -2.607996e-06 2.573750e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 187 285 - OE2_Lyso_22 CD_Lyso_35 1 0.000000e+00 1.937013e-06 ; 0.334139 -1.937013e-06 3.902400e-04 1.289200e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 187 286 - OE2_Lyso_22 CE_Lyso_35 1 5.501858e-04 7.793186e-07 ; 0.335120 9.710547e-02 8.886900e-03 2.501075e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 187 287 - OE2_Lyso_22 NZ_Lyso_35 1 1.122685e-04 2.816236e-08 ; 0.251132 1.118889e-01 1.184668e-02 1.081375e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 187 288 - OE2_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 290 - OE2_Lyso_22 O_Lyso_36 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 296 - OE2_Lyso_22 O_Lyso_37 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 303 - OE2_Lyso_22 O_Lyso_38 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 309 - OE2_Lyso_22 O_Lyso_39 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 317 - OE2_Lyso_22 OD1_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 322 - OE2_Lyso_22 O_Lyso_40 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 325 - OE2_Lyso_22 O_Lyso_41 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 330 - OE2_Lyso_22 O_Lyso_42 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 335 - OE2_Lyso_22 O_Lyso_43 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 344 - OE2_Lyso_22 O_Lyso_44 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 350 - OE2_Lyso_22 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 356 - OE2_Lyso_22 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 357 - OE2_Lyso_22 O_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 359 - OE2_Lyso_22 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 367 - OE2_Lyso_22 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 372 - OE2_Lyso_22 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 373 - OE2_Lyso_22 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 375 - OE2_Lyso_22 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 384 - OE2_Lyso_22 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 389 - OE2_Lyso_22 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 397 - OE2_Lyso_22 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 401 - OE2_Lyso_22 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 412 - OE2_Lyso_22 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 417 - OE2_Lyso_22 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 420 - OE2_Lyso_22 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 427 - OE2_Lyso_22 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 432 - OE2_Lyso_22 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 435 - OE2_Lyso_22 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 439 - OE2_Lyso_22 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 446 - OE2_Lyso_22 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 454 - OE2_Lyso_22 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 461 - OE2_Lyso_22 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 470 - OE2_Lyso_22 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 475 - OE2_Lyso_22 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 476 - OE2_Lyso_22 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 478 - OE2_Lyso_22 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 484 - OE2_Lyso_22 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 485 - OE2_Lyso_22 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 487 - OE2_Lyso_22 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 492 - OE2_Lyso_22 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 498 - OE2_Lyso_22 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 499 - OE2_Lyso_22 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 501 - OE2_Lyso_22 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 510 - OE2_Lyso_22 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 518 - OE2_Lyso_22 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 529 - OE2_Lyso_22 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 534 - OE2_Lyso_22 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 537 - OE2_Lyso_22 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 543 - OE2_Lyso_22 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 546 - OE2_Lyso_22 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 551 - OE2_Lyso_22 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 552 - OE2_Lyso_22 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 554 - OE2_Lyso_22 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 561 - OE2_Lyso_22 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 566 - OE2_Lyso_22 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 567 - OE2_Lyso_22 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 569 - OE2_Lyso_22 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 574 - OE2_Lyso_22 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 579 - OE2_Lyso_22 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 586 - OE2_Lyso_22 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 597 - OE2_Lyso_22 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 601 - OE2_Lyso_22 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 609 - OE2_Lyso_22 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 617 - OE2_Lyso_22 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 628 - OE2_Lyso_22 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 633 - OE2_Lyso_22 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 636 - OE2_Lyso_22 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 641 - OE2_Lyso_22 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 650 - OE2_Lyso_22 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 658 - OE2_Lyso_22 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 667 - OE2_Lyso_22 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 674 - OE2_Lyso_22 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 681 - OE2_Lyso_22 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 693 - OE2_Lyso_22 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 698 - OE2_Lyso_22 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 699 - OE2_Lyso_22 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 701 - OE2_Lyso_22 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 707 - OE2_Lyso_22 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 715 - OE2_Lyso_22 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 720 - OE2_Lyso_22 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 721 - OE2_Lyso_22 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 723 - OE2_Lyso_22 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 728 - OE2_Lyso_22 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 735 - OE2_Lyso_22 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 746 - OE2_Lyso_22 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 757 - OE2_Lyso_22 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 762 - OE2_Lyso_22 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 767 - OE2_Lyso_22 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 772 - OE2_Lyso_22 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 780 - OE2_Lyso_22 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 785 - OE2_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 788 - OE2_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 796 - OE2_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 803 - OE2_Lyso_22 O_Lyso_104 1 0.000000e+00 2.187935e-06 ; 0.337549 -2.187935e-06 2.446000e-05 1.476027e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 187 814 - OE2_Lyso_22 CG_Lyso_105 1 0.000000e+00 1.215294e-06 ; 0.321408 -1.215294e-06 2.580750e-05 3.091055e-03 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 818 - OE2_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 820 - OE2_Lyso_22 NE2_Lyso_105 1 0.000000e+00 3.241390e-07 ; 0.287891 -3.241390e-07 7.453500e-05 1.425862e-03 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 187 821 - OE2_Lyso_22 O_Lyso_105 1 0.000000e+00 1.194959e-06 ; 0.320956 -1.194959e-06 1.393210e-03 6.509822e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 187 823 - OE2_Lyso_22 CA_Lyso_106 1 0.000000e+00 4.604929e-06 ; 0.359144 -4.604929e-06 9.982000e-05 4.248350e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 187 825 - OE2_Lyso_22 CB_Lyso_106 1 0.000000e+00 2.762205e-06 ; 0.344169 -2.762205e-06 1.134750e-05 2.582500e-06 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 826 - OE2_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.638318e-06 ; 0.342855 -2.638318e-06 1.891000e-05 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 827 - OE2_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.798604e-06 ; 0.332081 -1.798604e-06 4.836750e-05 0.000000e+00 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 187 829 - OE2_Lyso_22 C_Lyso_106 1 0.000000e+00 1.326951e-06 ; 0.323771 -1.326951e-06 1.620000e-06 4.739000e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 187 830 - OE2_Lyso_22 O_Lyso_106 1 0.000000e+00 3.070765e-06 ; 0.347219 -3.070765e-06 2.024450e-04 1.021327e-03 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 187 831 - OE2_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 835 - OE2_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 841 - OE2_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 842 - OE2_Lyso_22 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 844 - OE2_Lyso_22 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 851 - OE2_Lyso_22 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 855 - OE2_Lyso_22 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 862 - OE2_Lyso_22 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 867 - OE2_Lyso_22 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 871 - OE2_Lyso_22 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 882 - OE2_Lyso_22 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 889 - OE2_Lyso_22 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 894 - OE2_Lyso_22 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 897 - OE2_Lyso_22 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 903 - OE2_Lyso_22 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 911 - OE2_Lyso_22 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 922 - OE2_Lyso_22 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 930 - OE2_Lyso_22 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 938 - OE2_Lyso_22 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 944 - OE2_Lyso_22 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 947 - OE2_Lyso_22 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 953 - OE2_Lyso_22 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 956 - OE2_Lyso_22 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 965 - OE2_Lyso_22 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 976 - OE2_Lyso_22 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 990 - OE2_Lyso_22 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 995 - OE2_Lyso_22 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 996 - OE2_Lyso_22 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 998 - OE2_Lyso_22 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1004 - OE2_Lyso_22 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1005 - OE2_Lyso_22 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1007 - OE2_Lyso_22 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1012 - OE2_Lyso_22 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1017 - OE2_Lyso_22 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1024 - OE2_Lyso_22 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1029 - OE2_Lyso_22 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1032 - OE2_Lyso_22 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1040 - OE2_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1045 - OE2_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1054 - OE2_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1060 - OE2_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.954745e-06 ; 0.334393 -1.954745e-06 3.165725e-04 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 1064 - OE2_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.858790e-06 ; 0.332994 -1.858790e-06 4.701750e-04 0.000000e+00 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 1065 - OE2_Lyso_22 NE_Lyso_137 1 0.000000e+00 3.965136e-07 ; 0.292767 -3.965136e-07 1.043952e-03 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 187 1066 - OE2_Lyso_22 CZ_Lyso_137 1 4.543187e-03 4.032496e-06 ; 0.310005 1.279638e+00 2.112918e-02 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 187 1067 - OE2_Lyso_22 NH1_Lyso_137 1 1.115513e-03 2.410827e-07 ; 0.244971 1.290397e+00 2.164503e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 187 1068 - OE2_Lyso_22 NH2_Lyso_137 1 1.115513e-03 2.410827e-07 ; 0.244971 1.290397e+00 2.164503e-02 0.000000e+00 0.001403 0.001199 3.885048e-07 0.423790 True md_ensemble 187 1069 - OE2_Lyso_22 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1071 - OE2_Lyso_22 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1085 - OE2_Lyso_22 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1097 - OE2_Lyso_22 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1102 - OE2_Lyso_22 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1105 - OE2_Lyso_22 CA_Lyso_141 1 0.000000e+00 3.752084e-06 ; 0.353066 -3.752084e-06 5.497600e-04 0.000000e+00 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 187 1107 - OE2_Lyso_22 CB_Lyso_141 1 2.523920e-03 3.493094e-06 ; 0.333828 4.559117e-01 3.332877e-03 7.439250e-05 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 1108 - OE2_Lyso_22 CG_Lyso_141 1 3.716892e-03 4.293317e-06 ; 0.323918 8.044649e-01 7.281247e-03 4.970000e-05 0.001403 0.001199 1.631652e-06 0.477625 True md_ensemble 187 1109 - OE2_Lyso_22 CD_Lyso_141 1 5.789708e-03 6.788536e-06 ; 0.324728 1.234460e+00 1.909382e-02 2.181975e-04 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 187 1110 - OE2_Lyso_22 OE1_Lyso_141 1 4.677452e-03 4.054134e-06 ; 0.308779 1.349151e+00 2.469263e-02 6.315975e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 187 1111 - OE2_Lyso_22 NE2_Lyso_141 1 1.518511e-03 3.770566e-07 ; 0.250706 1.528865e+00 3.694495e-02 9.204275e-04 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 187 1112 - OE2_Lyso_22 C_Lyso_141 1 0.000000e+00 9.988987e-07 ; 0.316199 -9.988987e-07 4.375750e-05 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 187 1113 - OE2_Lyso_22 O_Lyso_141 1 0.000000e+00 2.702403e-06 ; 0.343541 -2.702403e-06 5.615575e-04 2.619150e-04 0.001403 0.001199 2.428469e-06 0.493718 True md_ensemble 187 1114 - OE2_Lyso_22 CB_Lyso_142 1 0.000000e+00 4.953373e-06 ; 0.361334 -4.953373e-06 4.971500e-05 5.551600e-04 0.001403 0.001199 3.362209e-06 0.507287 True md_ensemble 187 1117 - OE2_Lyso_22 CG2_Lyso_142 1 0.000000e+00 5.548148e-07 ; 0.301078 -5.548148e-07 1.893275e-04 1.973815e-03 0.001403 0.001199 1.217465e-06 0.466111 True md_ensemble 187 1119 - OE2_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1121 - OE2_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1128 - OE2_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1133 - OE2_Lyso_22 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1136 - OE2_Lyso_22 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1147 - OE2_Lyso_22 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1152 - OE2_Lyso_22 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1161 - OE2_Lyso_22 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1172 - OE2_Lyso_22 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1179 - OE2_Lyso_22 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1187 - OE2_Lyso_22 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1194 - OE2_Lyso_22 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1201 - OE2_Lyso_22 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1206 - OE2_Lyso_22 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1217 - OE2_Lyso_22 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1224 - OE2_Lyso_22 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1228 - OE2_Lyso_22 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1235 - OE2_Lyso_22 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1249 - OE2_Lyso_22 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1254 - OE2_Lyso_22 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1255 - OE2_Lyso_22 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1257 - OE2_Lyso_22 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1262 - OE2_Lyso_22 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 187 1274 - OE2_Lyso_22 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1283 - OE2_Lyso_22 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 187 1284 - C_Lyso_22 O_Lyso_23 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.088001e-01 8.845246e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 188 193 - C_Lyso_22 N_Lyso_24 1 0.000000e+00 3.044957e-06 ; 0.346975 -3.044957e-06 1.000000e+00 9.317305e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 188 194 - C_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.875979e-05 ; 0.403741 -1.875979e-05 9.861054e-01 6.362707e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 188 195 - C_Lyso_22 CB_Lyso_24 1 0.000000e+00 9.622747e-06 ; 0.381893 -9.622747e-06 3.713807e-01 1.489528e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 188 196 - C_Lyso_22 CG_Lyso_24 1 3.062874e-03 1.442301e-05 ; 0.409406 1.626081e-01 4.953148e-01 2.097260e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 197 - C_Lyso_22 CD1_Lyso_24 1 1.379804e-03 3.758259e-06 ; 0.373704 1.266451e-01 4.642607e-01 3.955865e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 198 - C_Lyso_22 CD2_Lyso_24 1 1.379804e-03 3.758259e-06 ; 0.373704 1.266451e-01 4.642607e-01 3.955865e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 199 - C_Lyso_22 CE1_Lyso_24 1 1.850661e-03 5.440400e-06 ; 0.378487 1.573848e-01 3.840588e-01 1.800029e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 200 - C_Lyso_22 CE2_Lyso_24 1 1.850661e-03 5.440400e-06 ; 0.378487 1.573848e-01 3.840588e-01 1.800029e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 201 - C_Lyso_22 CZ_Lyso_24 1 3.888203e-03 1.726176e-05 ; 0.405405 2.189540e-01 2.710542e-01 3.836940e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 202 - C_Lyso_22 OH_Lyso_24 1 1.059951e-03 3.780477e-06 ; 0.390880 7.429589e-02 5.703257e-03 2.588100e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 188 203 - C_Lyso_22 C_Lyso_24 1 0.000000e+00 3.476793e-06 ; 0.350831 -3.476793e-06 1.094750e-05 5.072232e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 188 204 - C_Lyso_22 O_Lyso_24 1 0.000000e+00 1.240755e-06 ; 0.321964 -1.240755e-06 4.512500e-06 4.052352e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 188 205 - C_Lyso_22 NE2_Lyso_141 1 0.000000e+00 2.624927e-06 ; 0.342710 -2.624927e-06 1.116597e-03 0.000000e+00 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 188 1112 - O_Lyso_22 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 189 - O_Lyso_22 C_Lyso_23 1 0.000000e+00 1.622300e-06 ; 0.329239 -1.622300e-06 9.997724e-01 9.972542e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 192 - O_Lyso_22 O_Lyso_23 1 0.000000e+00 3.970734e-05 ; 0.429773 -3.970734e-05 9.544404e-01 9.650483e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 189 193 - O_Lyso_22 N_Lyso_24 1 0.000000e+00 1.338104e-06 ; 0.323997 -1.338104e-06 4.514585e-01 4.527922e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 189 194 - O_Lyso_22 CA_Lyso_24 1 0.000000e+00 8.086919e-06 ; 0.376399 -8.086919e-06 2.249614e-01 2.770009e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 189 195 - O_Lyso_22 CB_Lyso_24 1 0.000000e+00 4.999613e-06 ; 0.361614 -4.999613e-06 5.241737e-02 5.367729e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 189 196 - O_Lyso_22 CG_Lyso_24 1 7.664845e-04 1.501090e-06 ; 0.353713 9.784531e-02 1.602955e-01 2.391198e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 197 - O_Lyso_22 CD1_Lyso_24 1 3.665193e-04 4.020849e-07 ; 0.321147 8.352490e-02 2.178592e-01 4.293449e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 198 - O_Lyso_22 CD2_Lyso_24 1 3.665193e-04 4.020849e-07 ; 0.321147 8.352490e-02 2.178592e-01 4.293449e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 199 - O_Lyso_22 CE1_Lyso_24 1 3.777474e-04 3.341194e-07 ; 0.309825 1.067681e-01 2.631581e-01 3.300336e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 200 - O_Lyso_22 CE2_Lyso_24 1 3.777474e-04 3.341194e-07 ; 0.309825 1.067681e-01 2.631581e-01 3.300336e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 201 - O_Lyso_22 CZ_Lyso_24 1 6.733328e-04 8.390765e-07 ; 0.328041 1.350822e-01 2.646119e-01 1.913540e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 189 202 - O_Lyso_22 OH_Lyso_24 1 7.277619e-04 1.104649e-06 ; 0.339005 1.198655e-01 3.812741e-02 3.706552e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 189 203 - O_Lyso_22 O_Lyso_24 1 0.000000e+00 6.848123e-06 ; 0.371220 -6.848123e-06 1.015475e-04 1.296079e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 189 205 - O_Lyso_22 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 217 - O_Lyso_22 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 224 - O_Lyso_22 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 232 - O_Lyso_22 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 236 - O_Lyso_22 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 244 - O_Lyso_22 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 248 - O_Lyso_22 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 258 - O_Lyso_22 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 266 - O_Lyso_22 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 274 - O_Lyso_22 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 281 - O_Lyso_22 CG_Lyso_35 1 0.000000e+00 2.932193e-06 ; 0.345886 -2.932193e-06 6.654000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 189 285 - O_Lyso_22 CD_Lyso_35 1 0.000000e+00 4.294664e-06 ; 0.357062 -4.294664e-06 7.625000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 189 286 - O_Lyso_22 CE_Lyso_35 1 0.000000e+00 2.761502e-06 ; 0.344161 -2.761502e-06 1.164750e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 189 287 - O_Lyso_22 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 290 - O_Lyso_22 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 296 - O_Lyso_22 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 303 - O_Lyso_22 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 309 - O_Lyso_22 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 317 - O_Lyso_22 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 322 - O_Lyso_22 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 325 - O_Lyso_22 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 330 - O_Lyso_22 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 335 - O_Lyso_22 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 344 - O_Lyso_22 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 350 - O_Lyso_22 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 356 - O_Lyso_22 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 357 - O_Lyso_22 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 359 - O_Lyso_22 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 367 - O_Lyso_22 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 372 - O_Lyso_22 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 373 - O_Lyso_22 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 375 - O_Lyso_22 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 384 - O_Lyso_22 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 389 - O_Lyso_22 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 397 - O_Lyso_22 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 401 - O_Lyso_22 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 412 - O_Lyso_22 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 417 - O_Lyso_22 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 420 - O_Lyso_22 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 427 - O_Lyso_22 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 432 - O_Lyso_22 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 435 - O_Lyso_22 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 439 - O_Lyso_22 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 446 - O_Lyso_22 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 454 - O_Lyso_22 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 461 - O_Lyso_22 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 470 - O_Lyso_22 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 475 - O_Lyso_22 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 476 - O_Lyso_22 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 478 - O_Lyso_22 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 484 - O_Lyso_22 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 485 - O_Lyso_22 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 487 - O_Lyso_22 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 492 - O_Lyso_22 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 498 - O_Lyso_22 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 499 - O_Lyso_22 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 501 - O_Lyso_22 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 510 - O_Lyso_22 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 518 - O_Lyso_22 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 529 - O_Lyso_22 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 534 - O_Lyso_22 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 537 - O_Lyso_22 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 543 - O_Lyso_22 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 546 - O_Lyso_22 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 551 - O_Lyso_22 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 552 - O_Lyso_22 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 554 - O_Lyso_22 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 561 - O_Lyso_22 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 566 - O_Lyso_22 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 567 - O_Lyso_22 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 569 - O_Lyso_22 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 574 - O_Lyso_22 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 579 - O_Lyso_22 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 586 - O_Lyso_22 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 597 - O_Lyso_22 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 601 - O_Lyso_22 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 609 - O_Lyso_22 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 617 - O_Lyso_22 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 628 - O_Lyso_22 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 633 - O_Lyso_22 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 636 - O_Lyso_22 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 641 - O_Lyso_22 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 650 - O_Lyso_22 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 658 - O_Lyso_22 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 667 - O_Lyso_22 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 674 - O_Lyso_22 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 681 - O_Lyso_22 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 693 - O_Lyso_22 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 698 - O_Lyso_22 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 699 - O_Lyso_22 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 701 - O_Lyso_22 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 707 - O_Lyso_22 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 715 - O_Lyso_22 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 720 - O_Lyso_22 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 721 - O_Lyso_22 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 723 - O_Lyso_22 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 728 - O_Lyso_22 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 735 - O_Lyso_22 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 746 - O_Lyso_22 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 757 - O_Lyso_22 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 762 - O_Lyso_22 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 767 - O_Lyso_22 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 772 - O_Lyso_22 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 780 - O_Lyso_22 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 785 - O_Lyso_22 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 788 - O_Lyso_22 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 796 - O_Lyso_22 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 803 - O_Lyso_22 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 814 - O_Lyso_22 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 820 - O_Lyso_22 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 823 - O_Lyso_22 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 831 - O_Lyso_22 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 835 - O_Lyso_22 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 841 - O_Lyso_22 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 842 - O_Lyso_22 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 844 - O_Lyso_22 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 851 - O_Lyso_22 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 855 - O_Lyso_22 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 862 - O_Lyso_22 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 867 - O_Lyso_22 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 871 - O_Lyso_22 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 882 - O_Lyso_22 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 889 - O_Lyso_22 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 894 - O_Lyso_22 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 897 - O_Lyso_22 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 903 - O_Lyso_22 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 911 - O_Lyso_22 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 922 - O_Lyso_22 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 930 - O_Lyso_22 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 938 - O_Lyso_22 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 944 - O_Lyso_22 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 947 - O_Lyso_22 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 953 - O_Lyso_22 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 956 - O_Lyso_22 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 965 - O_Lyso_22 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 976 - O_Lyso_22 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 990 - O_Lyso_22 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 995 - O_Lyso_22 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 996 - O_Lyso_22 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 998 - O_Lyso_22 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1004 - O_Lyso_22 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1005 - O_Lyso_22 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1007 - O_Lyso_22 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1012 - O_Lyso_22 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1017 - O_Lyso_22 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1024 - O_Lyso_22 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1029 - O_Lyso_22 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1032 - O_Lyso_22 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1040 - O_Lyso_22 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1045 - O_Lyso_22 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1054 - O_Lyso_22 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1060 - O_Lyso_22 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1071 - O_Lyso_22 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1085 - O_Lyso_22 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1097 - O_Lyso_22 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1102 - O_Lyso_22 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1105 - O_Lyso_22 OE1_Lyso_141 1 0.000000e+00 6.034863e-06 ; 0.367329 -6.034863e-06 1.330000e-06 0.000000e+00 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 189 1111 - O_Lyso_22 NE2_Lyso_141 1 0.000000e+00 1.080641e-06 ; 0.318278 -1.080641e-06 1.516900e-04 0.000000e+00 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 189 1112 - O_Lyso_22 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1114 - O_Lyso_22 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1121 - O_Lyso_22 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1128 - O_Lyso_22 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1133 - O_Lyso_22 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1136 - O_Lyso_22 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1147 - O_Lyso_22 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1152 - O_Lyso_22 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1161 - O_Lyso_22 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1172 - O_Lyso_22 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1179 - O_Lyso_22 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1187 - O_Lyso_22 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1194 - O_Lyso_22 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1201 - O_Lyso_22 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1206 - O_Lyso_22 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1217 - O_Lyso_22 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1224 - O_Lyso_22 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1228 - O_Lyso_22 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1235 - O_Lyso_22 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1249 - O_Lyso_22 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1254 - O_Lyso_22 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1255 - O_Lyso_22 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1257 - O_Lyso_22 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1262 - O_Lyso_22 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 189 1274 - O_Lyso_22 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1283 - O_Lyso_22 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 189 1284 - N_Lyso_23 CA_Lyso_24 1 0.000000e+00 5.156849e-06 ; 0.362548 -5.156849e-06 9.999965e-01 9.998783e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 190 195 - N_Lyso_23 CB_Lyso_24 1 0.000000e+00 4.208524e-06 ; 0.356460 -4.208524e-06 8.880941e-01 2.443691e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 190 196 - N_Lyso_23 CG_Lyso_24 1 2.362486e-03 9.104071e-06 ; 0.395954 1.532649e-01 4.928502e-01 2.502587e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 197 - N_Lyso_23 CD1_Lyso_24 1 1.092824e-03 2.722855e-06 ; 0.368196 1.096519e-01 3.150183e-01 3.735278e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 198 - N_Lyso_23 CD2_Lyso_24 1 1.092824e-03 2.722855e-06 ; 0.368196 1.096519e-01 3.150183e-01 3.735278e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 199 - N_Lyso_23 CE1_Lyso_24 1 1.804613e-03 5.888263e-06 ; 0.385124 1.382678e-01 9.118283e-02 6.197810e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 200 - N_Lyso_23 CE2_Lyso_24 1 1.804613e-03 5.888263e-06 ; 0.385124 1.382678e-01 9.118283e-02 6.197810e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 201 - N_Lyso_23 CZ_Lyso_24 1 2.290517e-03 9.631185e-06 ; 0.401752 1.361844e-01 1.900085e-02 4.422525e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 202 - N_Lyso_23 OH_Lyso_24 1 0.000000e+00 1.312984e-06 ; 0.323486 -1.312984e-06 2.050000e-06 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 190 203 - N_Lyso_23 C_Lyso_24 1 0.000000e+00 9.273452e-07 ; 0.314246 -9.273452e-07 1.411482e-03 5.770755e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 190 204 - N_Lyso_23 O_Lyso_24 1 0.000000e+00 3.040349e-07 ; 0.286359 -3.040349e-07 5.227100e-04 2.025040e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 190 205 - CA_Lyso_23 CB_Lyso_24 1 0.000000e+00 1.989050e-05 ; 0.405714 -1.989050e-05 9.999997e-01 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 191 196 - CA_Lyso_23 CG_Lyso_24 1 0.000000e+00 3.891713e-06 ; 0.354143 -3.891713e-06 9.839226e-01 5.718702e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 197 - CA_Lyso_23 CD1_Lyso_24 1 0.000000e+00 8.637891e-06 ; 0.378472 -8.637891e-06 7.390858e-01 3.229827e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 198 - CA_Lyso_23 CD2_Lyso_24 1 0.000000e+00 8.637891e-06 ; 0.378472 -8.637891e-06 7.390858e-01 3.229827e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 199 - CA_Lyso_23 CE1_Lyso_24 1 0.000000e+00 5.321483e-06 ; 0.363499 -5.321483e-06 2.736431e-01 9.355241e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 200 - CA_Lyso_23 CE2_Lyso_24 1 0.000000e+00 5.321483e-06 ; 0.363499 -5.321483e-06 2.736431e-01 9.355241e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 201 - CA_Lyso_23 CZ_Lyso_24 1 2.939923e-03 2.233420e-05 ; 0.443376 9.674787e-02 1.195269e-01 1.821494e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 202 - CA_Lyso_23 OH_Lyso_24 1 0.000000e+00 3.210054e-06 ; 0.348505 -3.210054e-06 4.883025e-04 3.634275e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 191 203 - CA_Lyso_23 C_Lyso_24 1 0.000000e+00 8.176958e-06 ; 0.376747 -8.176958e-06 1.000000e+00 9.999449e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 204 - CA_Lyso_23 O_Lyso_24 1 0.000000e+00 3.188641e-06 ; 0.348311 -3.188641e-06 5.587252e-01 4.151098e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 191 205 - CA_Lyso_23 N_Lyso_25 1 0.000000e+00 4.338311e-06 ; 0.357363 -4.338311e-06 3.725625e-04 2.988104e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 191 206 - CA_Lyso_23 CA_Lyso_25 1 0.000000e+00 3.610956e-05 ; 0.426385 -3.610956e-05 2.445975e-04 2.519507e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 191 207 - CA_Lyso_23 CD1_Lyso_25 1 0.000000e+00 9.775043e-06 ; 0.382393 -9.775043e-06 3.244500e-05 5.341584e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 210 - CA_Lyso_23 CD2_Lyso_25 1 0.000000e+00 9.775043e-06 ; 0.382393 -9.775043e-06 3.244500e-05 5.341584e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 211 - CA_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.061318e-05 ; 0.385023 -1.061318e-05 1.307650e-04 5.425571e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 212 - CA_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.061318e-05 ; 0.385023 -1.061318e-05 1.307650e-04 5.425571e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 213 - CA_Lyso_23 CZ_Lyso_25 1 0.000000e+00 7.525713e-06 ; 0.374150 -7.525713e-06 7.120500e-05 3.870833e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 214 - CA_Lyso_23 CA_Lyso_35 1 0.000000e+00 3.315873e-05 ; 0.423366 -3.315873e-05 1.016937e-03 2.218175e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 191 283 - CA_Lyso_23 CB_Lyso_35 1 0.000000e+00 1.763480e-05 ; 0.401665 -1.763480e-05 5.251725e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 191 284 - CA_Lyso_23 CG_Lyso_35 1 0.000000e+00 2.409270e-05 ; 0.412247 -2.409270e-05 3.305750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 191 285 - CA_Lyso_23 C_Lyso_35 1 0.000000e+00 1.519030e-05 ; 0.396702 -1.519030e-05 1.300000e-07 2.039725e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 191 289 - CA_Lyso_23 O_Lyso_35 1 0.000000e+00 3.106784e-06 ; 0.347557 -3.106784e-06 3.753000e-05 2.495950e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 191 290 - CA_Lyso_23 CA_Lyso_36 1 0.000000e+00 4.558644e-05 ; 0.434747 -4.558644e-05 7.685000e-05 2.500800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 191 292 - CA_Lyso_23 CA_Lyso_37 1 0.000000e+00 3.406356e-05 ; 0.424317 -3.406356e-05 8.426150e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 191 298 - CA_Lyso_23 CB_Lyso_37 1 0.000000e+00 1.507053e-05 ; 0.396440 -1.507053e-05 6.498875e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 191 299 - CA_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.802915e-05 ; 0.402406 -1.802915e-05 1.538650e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 191 300 - CA_Lyso_23 CD_Lyso_37 1 0.000000e+00 1.891405e-05 ; 0.404016 -1.891405e-05 1.000000e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 191 301 - C_Lyso_23 CG_Lyso_24 1 0.000000e+00 1.763461e-06 ; 0.331536 -1.763461e-06 1.000000e+00 9.578130e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 197 - C_Lyso_23 CD1_Lyso_24 1 0.000000e+00 3.134064e-06 ; 0.347810 -3.134064e-06 9.324591e-01 5.648373e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 198 - C_Lyso_23 CD2_Lyso_24 1 0.000000e+00 3.134064e-06 ; 0.347810 -3.134064e-06 9.324591e-01 5.648373e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 199 - C_Lyso_23 CE1_Lyso_24 1 0.000000e+00 2.738543e-06 ; 0.343922 -2.738543e-06 4.267392e-01 1.535701e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 200 - C_Lyso_23 CE2_Lyso_24 1 0.000000e+00 2.738543e-06 ; 0.343922 -2.738543e-06 4.267392e-01 1.535701e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 201 - C_Lyso_23 CZ_Lyso_24 1 0.000000e+00 2.843724e-06 ; 0.345004 -2.843724e-06 1.051382e-01 2.866424e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 202 - C_Lyso_23 O_Lyso_24 1 0.000000e+00 1.955970e-06 ; 0.334411 -1.955970e-06 9.999893e-01 8.774256e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 192 205 - C_Lyso_23 N_Lyso_25 1 0.000000e+00 2.528837e-05 ; 0.413914 -2.528837e-05 9.702322e-01 9.481461e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 192 206 - C_Lyso_23 CA_Lyso_25 1 0.000000e+00 5.680995e-05 ; 0.442794 -5.680995e-05 5.617828e-01 7.626474e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 192 207 - C_Lyso_23 CB_Lyso_25 1 0.000000e+00 9.417561e-06 ; 0.381208 -9.417561e-06 2.186500e-05 1.859078e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 192 208 - C_Lyso_23 CG_Lyso_25 1 0.000000e+00 2.154384e-06 ; 0.337114 -2.154384e-06 3.692450e-04 4.633990e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 209 - C_Lyso_23 CD1_Lyso_25 1 0.000000e+00 2.962264e-06 ; 0.346180 -2.962264e-06 8.667300e-04 8.119544e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 210 - C_Lyso_23 CD2_Lyso_25 1 0.000000e+00 2.962264e-06 ; 0.346180 -2.962264e-06 8.667300e-04 8.119544e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 211 - C_Lyso_23 CE1_Lyso_25 1 0.000000e+00 2.582102e-06 ; 0.342240 -2.582102e-06 6.927200e-04 5.113953e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 212 - C_Lyso_23 CE2_Lyso_25 1 0.000000e+00 2.582102e-06 ; 0.342240 -2.582102e-06 6.927200e-04 5.113953e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 213 - C_Lyso_23 CZ_Lyso_25 1 0.000000e+00 1.838117e-06 ; 0.332683 -1.838117e-06 3.751925e-04 1.995236e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 214 - C_Lyso_23 O_Lyso_34 1 0.000000e+00 1.238719e-06 ; 0.321920 -1.238719e-06 4.999500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 192 281 - C_Lyso_23 CA_Lyso_35 1 2.650332e-03 1.920169e-05 ; 0.439886 9.145370e-02 7.961978e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 192 283 - C_Lyso_23 CG_Lyso_35 1 0.000000e+00 7.603154e-06 ; 0.374469 -7.603154e-06 3.575550e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 192 285 - C_Lyso_23 CD_Lyso_35 1 0.000000e+00 9.487139e-06 ; 0.381441 -9.487139e-06 5.003750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 192 286 - C_Lyso_23 C_Lyso_35 1 0.000000e+00 2.927837e-06 ; 0.345843 -2.927837e-06 5.819250e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 289 - C_Lyso_23 O_Lyso_35 1 0.000000e+00 8.551023e-07 ; 0.312130 -8.551023e-07 1.073785e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 192 290 - C_Lyso_23 N_Lyso_36 1 0.000000e+00 2.259085e-06 ; 0.338450 -2.259085e-06 5.000500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 192 291 - C_Lyso_23 CA_Lyso_36 1 0.000000e+00 1.818232e-05 ; 0.402690 -1.818232e-05 1.000075e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 192 292 - C_Lyso_23 C_Lyso_36 1 0.000000e+00 3.576782e-06 ; 0.351661 -3.576782e-06 1.116375e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 192 295 - C_Lyso_23 O_Lyso_36 1 0.000000e+00 1.238844e-06 ; 0.321923 -1.238844e-06 4.994500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 192 296 - C_Lyso_23 N_Lyso_37 1 0.000000e+00 2.186290e-06 ; 0.337527 -2.186290e-06 6.880250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 192 297 - C_Lyso_23 CA_Lyso_37 1 0.000000e+00 1.309615e-05 ; 0.391828 -1.309615e-05 1.315077e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 192 298 - C_Lyso_23 CB_Lyso_37 1 0.000000e+00 6.135553e-06 ; 0.367836 -6.135553e-06 6.874025e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 192 299 - C_Lyso_23 CG_Lyso_37 1 0.000000e+00 6.961418e-06 ; 0.371728 -6.961418e-06 2.579225e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 192 300 - C_Lyso_23 CD_Lyso_37 1 0.000000e+00 7.555241e-06 ; 0.374272 -7.555241e-06 1.274625e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 192 301 - O_Lyso_23 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 193 - O_Lyso_23 CB_Lyso_24 1 0.000000e+00 1.569905e-05 ; 0.397792 -1.569905e-05 1.000000e+00 9.999961e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 196 - O_Lyso_23 CG_Lyso_24 1 0.000000e+00 5.231400e-06 ; 0.362982 -5.231400e-06 7.882370e-01 4.760995e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 197 - O_Lyso_23 CD1_Lyso_24 1 0.000000e+00 2.771128e-06 ; 0.344261 -2.771128e-06 4.491230e-01 2.618862e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 198 - O_Lyso_23 CD2_Lyso_24 1 0.000000e+00 2.771128e-06 ; 0.344261 -2.771128e-06 4.491230e-01 2.618862e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 199 - O_Lyso_23 CE1_Lyso_24 1 0.000000e+00 2.019779e-06 ; 0.335307 -2.019779e-06 1.180196e-01 5.982479e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 200 - O_Lyso_23 CE2_Lyso_24 1 0.000000e+00 2.019779e-06 ; 0.335307 -2.019779e-06 1.180196e-01 5.982479e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 201 - O_Lyso_23 CZ_Lyso_24 1 0.000000e+00 4.221126e-06 ; 0.356549 -4.221126e-06 6.314572e-03 1.883218e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 202 - O_Lyso_23 C_Lyso_24 1 0.000000e+00 2.436107e-06 ; 0.340584 -2.436107e-06 9.998788e-01 9.795657e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 204 - O_Lyso_23 O_Lyso_24 1 0.000000e+00 1.286866e-05 ; 0.391256 -1.286866e-05 9.988690e-01 8.574182e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 193 205 - O_Lyso_23 N_Lyso_25 1 0.000000e+00 8.426814e-06 ; 0.377693 -8.426814e-06 5.138169e-01 5.782390e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 193 206 - O_Lyso_23 CA_Lyso_25 1 0.000000e+00 2.962362e-05 ; 0.419408 -2.962362e-05 1.477126e-01 4.165287e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 193 207 - O_Lyso_23 CB_Lyso_25 1 0.000000e+00 2.493971e-06 ; 0.341251 -2.493971e-06 6.173800e-04 1.446037e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 208 - O_Lyso_23 CG_Lyso_25 1 0.000000e+00 5.958704e-07 ; 0.302874 -5.958704e-07 3.274242e-03 6.975572e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 209 - O_Lyso_23 CD1_Lyso_25 1 0.000000e+00 1.942190e-06 ; 0.334214 -1.942190e-06 5.246190e-03 8.853520e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 210 - O_Lyso_23 CD2_Lyso_25 1 0.000000e+00 1.942190e-06 ; 0.334214 -1.942190e-06 5.246190e-03 8.853520e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 211 - O_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.135311e-06 ; 0.319590 -1.135311e-06 5.240887e-03 6.987685e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 212 - O_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.135311e-06 ; 0.319590 -1.135311e-06 5.240887e-03 6.987685e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 213 - O_Lyso_23 CZ_Lyso_25 1 0.000000e+00 6.656125e-07 ; 0.305681 -6.656125e-07 4.037655e-03 4.196469e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 214 - O_Lyso_23 OH_Lyso_25 1 0.000000e+00 2.474867e-07 ; 0.281490 -2.474867e-07 1.861900e-04 5.658467e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 193 215 - O_Lyso_23 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 217 - O_Lyso_23 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 224 - O_Lyso_23 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 232 - O_Lyso_23 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 236 - O_Lyso_23 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 244 - O_Lyso_23 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 248 - O_Lyso_23 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 258 - O_Lyso_23 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 266 - O_Lyso_23 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 274 - O_Lyso_23 C_Lyso_34 1 0.000000e+00 1.243526e-06 ; 0.322024 -1.243526e-06 4.811000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 280 - O_Lyso_23 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 281 - O_Lyso_23 N_Lyso_35 1 0.000000e+00 1.002898e-06 ; 0.316304 -1.002898e-06 1.000000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 193 282 - O_Lyso_23 CA_Lyso_35 1 6.061438e-04 9.064237e-07 ; 0.338163 1.013351e-01 9.648725e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 193 283 - O_Lyso_23 CG_Lyso_35 1 0.000000e+00 2.190669e-06 ; 0.337584 -2.190669e-06 7.575075e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 285 - O_Lyso_23 CD_Lyso_35 1 0.000000e+00 2.664872e-06 ; 0.343141 -2.664872e-06 1.599125e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 286 - O_Lyso_23 CE_Lyso_35 1 0.000000e+00 2.780120e-06 ; 0.344354 -2.780120e-06 1.095750e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 287 - O_Lyso_23 O_Lyso_35 1 8.245611e-04 1.001768e-06 ; 0.326656 1.696754e-01 3.644220e-02 2.871750e-05 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 193 290 - O_Lyso_23 N_Lyso_36 1 0.000000e+00 6.736486e-07 ; 0.305987 -6.736486e-07 9.328000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 193 291 - O_Lyso_23 CA_Lyso_36 1 0.000000e+00 5.363195e-06 ; 0.363735 -5.363195e-06 1.960775e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 193 292 - O_Lyso_23 CB_Lyso_36 1 0.000000e+00 3.047923e-06 ; 0.347003 -3.047923e-06 4.552250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 193 293 - O_Lyso_23 C_Lyso_36 1 0.000000e+00 1.010560e-06 ; 0.316505 -1.010560e-06 3.098400e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 193 295 - O_Lyso_23 O_Lyso_36 1 8.118902e-04 2.163346e-06 ; 0.372339 7.617432e-02 5.915430e-03 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 193 296 - O_Lyso_23 N_Lyso_37 1 0.000000e+00 5.974170e-07 ; 0.302940 -5.974170e-07 2.665975e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 193 297 - O_Lyso_23 CA_Lyso_37 1 8.863812e-04 2.595414e-06 ; 0.378237 7.567885e-02 5.858710e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 193 298 - O_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.970540e-06 ; 0.334618 -1.970540e-06 6.427125e-04 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 193 300 - O_Lyso_23 CD_Lyso_37 1 0.000000e+00 2.225372e-06 ; 0.338026 -2.225372e-06 2.484425e-04 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 193 301 - O_Lyso_23 O_Lyso_37 1 0.000000e+00 3.429031e-06 ; 0.350427 -3.429031e-06 5.224775e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 193 303 - O_Lyso_23 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 309 - O_Lyso_23 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 317 - O_Lyso_23 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 322 - O_Lyso_23 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 325 - O_Lyso_23 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 330 - O_Lyso_23 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 335 - O_Lyso_23 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 344 - O_Lyso_23 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 350 - O_Lyso_23 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 356 - O_Lyso_23 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 357 - O_Lyso_23 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 359 - O_Lyso_23 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 367 - O_Lyso_23 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 372 - O_Lyso_23 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 373 - O_Lyso_23 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 375 - O_Lyso_23 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 384 - O_Lyso_23 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 389 - O_Lyso_23 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 397 - O_Lyso_23 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 401 - O_Lyso_23 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 412 - O_Lyso_23 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 417 - O_Lyso_23 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 420 - O_Lyso_23 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 427 - O_Lyso_23 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 432 - O_Lyso_23 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 435 - O_Lyso_23 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 439 - O_Lyso_23 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 446 - O_Lyso_23 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 454 - O_Lyso_23 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 461 - O_Lyso_23 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 470 - O_Lyso_23 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 475 - O_Lyso_23 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 476 - O_Lyso_23 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 478 - O_Lyso_23 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 484 - O_Lyso_23 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 485 - O_Lyso_23 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 487 - O_Lyso_23 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 492 - O_Lyso_23 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 498 - O_Lyso_23 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 499 - O_Lyso_23 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 501 - O_Lyso_23 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 510 - O_Lyso_23 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 518 - O_Lyso_23 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 529 - O_Lyso_23 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 534 - O_Lyso_23 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 537 - O_Lyso_23 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 543 - O_Lyso_23 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 546 - O_Lyso_23 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 551 - O_Lyso_23 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 552 - O_Lyso_23 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 554 - O_Lyso_23 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 561 - O_Lyso_23 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 566 - O_Lyso_23 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 567 - O_Lyso_23 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 569 - O_Lyso_23 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 574 - O_Lyso_23 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 579 - O_Lyso_23 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 586 - O_Lyso_23 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 597 - O_Lyso_23 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 601 - O_Lyso_23 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 609 - O_Lyso_23 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 617 - O_Lyso_23 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 628 - O_Lyso_23 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 633 - O_Lyso_23 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 636 - O_Lyso_23 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 641 - O_Lyso_23 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 650 - O_Lyso_23 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 658 - O_Lyso_23 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 667 - O_Lyso_23 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 674 - O_Lyso_23 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 681 - O_Lyso_23 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 693 - O_Lyso_23 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 698 - O_Lyso_23 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 699 - O_Lyso_23 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 701 - O_Lyso_23 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 707 - O_Lyso_23 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 715 - O_Lyso_23 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 720 - O_Lyso_23 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 721 - O_Lyso_23 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 723 - O_Lyso_23 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 728 - O_Lyso_23 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 735 - O_Lyso_23 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 746 - O_Lyso_23 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 757 - O_Lyso_23 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 762 - O_Lyso_23 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 767 - O_Lyso_23 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 772 - O_Lyso_23 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 780 - O_Lyso_23 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 785 - O_Lyso_23 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 788 - O_Lyso_23 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 796 - O_Lyso_23 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 803 - O_Lyso_23 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 814 - O_Lyso_23 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 820 - O_Lyso_23 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 823 - O_Lyso_23 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 831 - O_Lyso_23 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 835 - O_Lyso_23 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 841 - O_Lyso_23 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 842 - O_Lyso_23 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 844 - O_Lyso_23 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 851 - O_Lyso_23 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 855 - O_Lyso_23 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 862 - O_Lyso_23 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 867 - O_Lyso_23 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 871 - O_Lyso_23 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 882 - O_Lyso_23 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 889 - O_Lyso_23 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 894 - O_Lyso_23 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 897 - O_Lyso_23 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 903 - O_Lyso_23 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 911 - O_Lyso_23 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 922 - O_Lyso_23 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 930 - O_Lyso_23 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 938 - O_Lyso_23 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 944 - O_Lyso_23 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 947 - O_Lyso_23 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 953 - O_Lyso_23 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 956 - O_Lyso_23 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 965 - O_Lyso_23 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 976 - O_Lyso_23 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 990 - O_Lyso_23 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 995 - O_Lyso_23 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 996 - O_Lyso_23 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 998 - O_Lyso_23 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1004 - O_Lyso_23 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1005 - O_Lyso_23 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1007 - O_Lyso_23 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1012 - O_Lyso_23 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1017 - O_Lyso_23 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1024 - O_Lyso_23 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1029 - O_Lyso_23 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1032 - O_Lyso_23 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1040 - O_Lyso_23 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1045 - O_Lyso_23 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1054 - O_Lyso_23 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1060 - O_Lyso_23 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1071 - O_Lyso_23 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1085 - O_Lyso_23 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1097 - O_Lyso_23 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1102 - O_Lyso_23 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1105 - O_Lyso_23 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1111 - O_Lyso_23 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1114 - O_Lyso_23 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1121 - O_Lyso_23 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1128 - O_Lyso_23 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1133 - O_Lyso_23 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1136 - O_Lyso_23 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1147 - O_Lyso_23 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1152 - O_Lyso_23 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1161 - O_Lyso_23 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1172 - O_Lyso_23 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1179 - O_Lyso_23 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1187 - O_Lyso_23 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1194 - O_Lyso_23 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1201 - O_Lyso_23 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1206 - O_Lyso_23 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1217 - O_Lyso_23 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1224 - O_Lyso_23 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1228 - O_Lyso_23 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1235 - O_Lyso_23 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1249 - O_Lyso_23 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1254 - O_Lyso_23 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1255 - O_Lyso_23 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1257 - O_Lyso_23 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1262 - O_Lyso_23 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 193 1274 - O_Lyso_23 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1283 - O_Lyso_23 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 193 1284 - N_Lyso_24 CD1_Lyso_24 1 0.000000e+00 3.303583e-06 ; 0.349340 -3.303583e-06 9.999916e-01 8.534430e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 198 - N_Lyso_24 CD2_Lyso_24 1 0.000000e+00 3.303583e-06 ; 0.349340 -3.303583e-06 9.999916e-01 8.534430e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 199 - N_Lyso_24 CE1_Lyso_24 1 0.000000e+00 2.296474e-06 ; 0.338913 -2.296474e-06 6.477773e-01 2.857224e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 200 - N_Lyso_24 CE2_Lyso_24 1 0.000000e+00 2.296474e-06 ; 0.338913 -2.296474e-06 6.477773e-01 2.857224e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 201 - N_Lyso_24 CZ_Lyso_24 1 0.000000e+00 1.979976e-06 ; 0.334751 -1.979976e-06 3.182618e-02 3.079073e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 202 - N_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.562276e-05 ; 0.414367 -2.562276e-05 9.999955e-01 9.999974e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 194 207 - N_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.220793e-06 ; 0.337968 -2.220793e-06 2.452500e-05 6.168527e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 210 - N_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.220793e-06 ; 0.337968 -2.220793e-06 2.452500e-05 6.168527e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 211 - N_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.082729e-06 ; 0.318329 -1.082729e-06 3.600000e-07 5.421160e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 194 221 - N_Lyso_24 CG2_Lyso_26 1 0.000000e+00 6.314232e-06 ; 0.368717 -6.314232e-06 6.759250e-05 8.344102e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 194 222 - N_Lyso_24 CD1_Lyso_32 1 0.000000e+00 4.006923e-06 ; 0.355005 -4.006923e-06 6.390500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 194 263 - N_Lyso_24 CD2_Lyso_32 1 0.000000e+00 4.087002e-06 ; 0.355591 -4.087002e-06 5.268750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 194 264 - N_Lyso_24 O_Lyso_34 1 0.000000e+00 7.158700e-07 ; 0.307541 -7.158700e-07 5.214250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 194 281 - N_Lyso_24 CA_Lyso_35 1 3.145276e-03 2.401693e-05 ; 0.443755 1.029769e-01 9.961735e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 194 283 - N_Lyso_24 CG_Lyso_35 1 0.000000e+00 5.142320e-06 ; 0.362463 -5.142320e-06 9.626000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 194 285 - N_Lyso_24 C_Lyso_35 1 0.000000e+00 2.585651e-06 ; 0.342279 -2.585651e-06 1.194750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 289 - N_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.055193e-05 ; 0.384838 -1.055193e-05 1.000650e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 194 292 - N_Lyso_24 C_Lyso_36 1 0.000000e+00 2.260022e-06 ; 0.338462 -2.260022e-06 4.980000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 194 295 - N_Lyso_24 O_Lyso_36 1 0.000000e+00 7.536175e-07 ; 0.308861 -7.536175e-07 3.100000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 194 296 - N_Lyso_24 CB_Lyso_37 1 0.000000e+00 4.842139e-06 ; 0.360650 -4.842139e-06 5.003250e-05 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 194 299 - N_Lyso_24 CG_Lyso_37 1 0.000000e+00 5.472104e-06 ; 0.364345 -5.472104e-06 1.379500e-05 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 194 300 - CA_Lyso_24 CE1_Lyso_24 1 0.000000e+00 1.671264e-05 ; 0.399871 -1.671264e-05 9.999981e-01 9.999911e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 200 - CA_Lyso_24 CE2_Lyso_24 1 0.000000e+00 1.671264e-05 ; 0.399871 -1.671264e-05 9.999981e-01 9.999911e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 201 - CA_Lyso_24 CZ_Lyso_24 1 0.000000e+00 1.489381e-05 ; 0.396050 -1.489381e-05 9.999858e-01 9.994993e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 202 - CA_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.756315e-05 ; 0.436287 -4.756315e-05 9.999996e-01 9.999995e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 208 - CA_Lyso_24 CG_Lyso_25 1 0.000000e+00 2.009382e-05 ; 0.406058 -2.009382e-05 9.988891e-01 6.466128e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 209 - CA_Lyso_24 CD1_Lyso_25 1 0.000000e+00 5.809664e-05 ; 0.443621 -5.809664e-05 6.273584e-01 3.987588e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 210 - CA_Lyso_24 CD2_Lyso_25 1 0.000000e+00 5.809664e-05 ; 0.443621 -5.809664e-05 6.273584e-01 3.987588e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 211 - CA_Lyso_24 CE1_Lyso_25 1 0.000000e+00 8.760876e-05 ; 0.459070 -8.760876e-05 2.543847e-02 1.474368e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 212 - CA_Lyso_24 CE2_Lyso_25 1 0.000000e+00 8.760876e-05 ; 0.459070 -8.760876e-05 2.543847e-02 1.474368e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 213 - CA_Lyso_24 CZ_Lyso_25 1 0.000000e+00 6.852795e-06 ; 0.371241 -6.852795e-06 1.410450e-03 2.739442e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 214 - CA_Lyso_24 C_Lyso_25 1 0.000000e+00 1.009851e-05 ; 0.383432 -1.009851e-05 1.000000e+00 9.999971e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 216 - CA_Lyso_24 O_Lyso_25 1 0.000000e+00 6.978229e-06 ; 0.371802 -6.978229e-06 9.541314e-01 6.914887e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 195 217 - CA_Lyso_24 N_Lyso_26 1 0.000000e+00 2.370112e-05 ; 0.411684 -2.370112e-05 7.364120e-01 4.871219e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 195 218 - CA_Lyso_24 CA_Lyso_26 1 0.000000e+00 1.082417e-04 ; 0.467232 -1.082417e-04 7.487695e-01 4.546582e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 219 - CA_Lyso_24 CB_Lyso_26 1 7.293903e-03 1.831942e-04 ; 0.541159 7.260195e-02 7.542778e-01 1.838257e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 220 - CA_Lyso_24 OG1_Lyso_26 1 2.373542e-03 1.396919e-05 ; 0.424909 1.008237e-01 3.229368e-01 4.546311e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 195 221 - CA_Lyso_24 CG2_Lyso_26 1 4.663437e-03 6.086020e-05 ; 0.485219 8.933445e-02 5.579689e-01 9.821518e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 195 222 - CA_Lyso_24 CB_Lyso_32 1 0.000000e+00 3.477276e-05 ; 0.425047 -3.477276e-05 7.271450e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 261 - CA_Lyso_24 CG_Lyso_32 1 2.888844e-02 6.524724e-04 ; 0.531667 3.197613e-01 6.746587e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 262 - CA_Lyso_24 CD1_Lyso_32 1 8.546840e-03 5.469351e-05 ; 0.430879 3.338992e-01 8.881339e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 195 263 - CA_Lyso_24 CD2_Lyso_32 1 7.268956e-03 5.456151e-05 ; 0.442489 2.421017e-01 1.490206e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 195 264 - CA_Lyso_24 N_Lyso_34 1 0.000000e+00 1.023580e-05 ; 0.383863 -1.023580e-05 1.318600e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 195 275 - CA_Lyso_24 CA_Lyso_34 1 3.080616e-02 9.595652e-04 ; 0.560927 2.472524e-01 1.647194e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 276 - CA_Lyso_24 CB_Lyso_34 1 0.000000e+00 7.695578e-05 ; 0.454137 -7.695578e-05 4.259675e-04 5.002225e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 277 - CA_Lyso_24 CG2_Lyso_34 1 0.000000e+00 3.314992e-05 ; 0.423357 -3.314992e-05 9.777500e-05 2.499625e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 195 279 - CA_Lyso_24 C_Lyso_34 1 1.329798e-02 1.374049e-04 ; 0.466698 3.217429e-01 7.011625e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 280 - CA_Lyso_24 O_Lyso_34 1 3.341385e-03 8.218920e-06 ; 0.367408 3.396082e-01 9.924111e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 195 281 - CA_Lyso_24 N_Lyso_35 1 7.006196e-03 5.905687e-05 ; 0.451126 2.077946e-01 7.647548e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 195 282 - CA_Lyso_24 CA_Lyso_35 1 1.228852e-02 1.111620e-04 ; 0.456467 3.396117e-01 9.924776e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 283 - CA_Lyso_24 CB_Lyso_35 1 1.686689e-02 2.439700e-04 ; 0.493610 2.915235e-01 3.895964e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 284 - CA_Lyso_24 CG_Lyso_35 1 1.975172e-02 3.214133e-04 ; 0.503396 3.034491e-01 4.912777e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 285 - CA_Lyso_24 CD_Lyso_35 1 1.348326e-02 2.355159e-04 ; 0.509375 1.929788e-01 5.733275e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 286 - CA_Lyso_24 CE_Lyso_35 1 1.133492e-02 2.305691e-04 ; 0.522473 1.393079e-01 2.019069e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 287 - CA_Lyso_24 NZ_Lyso_35 1 0.000000e+00 2.098019e-05 ; 0.407522 -2.098019e-05 2.412000e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 195 288 - CA_Lyso_24 C_Lyso_35 1 1.226959e-02 1.379218e-04 ; 0.473297 2.728771e-01 2.711101e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 289 - CA_Lyso_24 O_Lyso_35 1 4.571782e-03 2.648832e-05 ; 0.423801 1.972680e-01 6.231967e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 195 290 - CA_Lyso_24 N_Lyso_36 1 0.000000e+00 8.226340e-06 ; 0.376936 -8.226340e-06 7.617275e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 195 291 - CA_Lyso_24 CB_Lyso_36 1 0.000000e+00 4.562116e-05 ; 0.434774 -4.562116e-05 7.629750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 195 293 - CA_Lyso_24 C_Lyso_36 1 0.000000e+00 1.475456e-05 ; 0.395741 -1.475456e-05 5.676925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 295 - CA_Lyso_24 N_Lyso_37 1 0.000000e+00 1.018500e-05 ; 0.383704 -1.018500e-05 1.378375e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 195 297 - CA_Lyso_24 CA_Lyso_37 1 9.271218e-03 2.259512e-04 ; 0.538451 9.510402e-02 8.547675e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 195 298 - CA_Lyso_24 CB_Lyso_37 1 0.000000e+00 2.978663e-05 ; 0.419600 -2.978663e-05 8.769400e-04 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 195 299 - CA_Lyso_24 CG_Lyso_37 1 0.000000e+00 3.344196e-05 ; 0.423667 -3.344196e-05 3.696750e-04 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 195 300 - CA_Lyso_24 CD_Lyso_37 1 0.000000e+00 3.618855e-05 ; 0.426463 -3.618855e-05 1.931675e-04 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 195 301 - CA_Lyso_24 C_Lyso_37 1 0.000000e+00 2.679409e-05 ; 0.415914 -2.679409e-05 1.275000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 195 302 - CA_Lyso_24 O_Lyso_37 1 0.000000e+00 8.620863e-06 ; 0.378410 -8.620863e-06 1.097500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 195 303 - CB_Lyso_24 CZ_Lyso_24 1 0.000000e+00 6.824141e-06 ; 0.371111 -6.824141e-06 9.999963e-01 9.999870e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 202 - CB_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.215116e-05 ; 0.409370 -2.215116e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 207 - CB_Lyso_24 CB_Lyso_25 1 0.000000e+00 2.483672e-05 ; 0.413293 -2.483672e-05 9.149161e-01 5.649041e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 208 - CB_Lyso_24 CG_Lyso_25 1 0.000000e+00 7.057276e-06 ; 0.372151 -7.057276e-06 1.128475e-04 8.582174e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 209 - CB_Lyso_24 CD1_Lyso_25 1 0.000000e+00 7.819438e-06 ; 0.375346 -7.819438e-06 4.788475e-04 7.183008e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 210 - CB_Lyso_24 CD2_Lyso_25 1 0.000000e+00 7.819438e-06 ; 0.375346 -7.819438e-06 4.788475e-04 7.183008e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 211 - CB_Lyso_24 CE1_Lyso_25 1 0.000000e+00 8.383102e-06 ; 0.377529 -8.383102e-06 2.419250e-05 3.612521e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 212 - CB_Lyso_24 CE2_Lyso_25 1 0.000000e+00 8.383102e-06 ; 0.377529 -8.383102e-06 2.419250e-05 3.612521e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 213 - CB_Lyso_24 C_Lyso_25 1 0.000000e+00 4.853066e-06 ; 0.360718 -4.853066e-06 9.958477e-01 5.153012e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 216 - CB_Lyso_24 O_Lyso_25 1 0.000000e+00 4.012446e-06 ; 0.355046 -4.012446e-06 6.309540e-01 2.211429e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 196 217 - CB_Lyso_24 N_Lyso_26 1 0.000000e+00 2.204357e-06 ; 0.337759 -2.204357e-06 4.965285e-03 8.495012e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 196 218 - CB_Lyso_24 CA_Lyso_26 1 0.000000e+00 1.390766e-04 ; 0.477095 -1.390766e-04 7.198943e-02 1.176133e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 219 - CB_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.046143e-04 ; 0.465907 -1.046143e-04 2.688298e-01 8.335122e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 220 - CB_Lyso_24 OG1_Lyso_26 1 1.652165e-03 7.114044e-06 ; 0.403345 9.592463e-02 2.287162e-01 3.541696e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 196 221 - CB_Lyso_24 CG2_Lyso_26 1 3.380652e-03 2.698183e-05 ; 0.447039 1.058936e-01 4.216042e-01 5.378130e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 196 222 - CB_Lyso_24 CA_Lyso_32 1 2.129166e-02 4.607529e-04 ; 0.527890 2.459751e-01 1.606785e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 260 - CB_Lyso_24 CB_Lyso_32 1 1.291788e-02 1.795320e-04 ; 0.490334 2.323704e-01 1.233291e-01 2.392500e-06 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 261 - CB_Lyso_24 CG_Lyso_32 1 6.668721e-03 3.285317e-05 ; 0.412499 3.384136e-01 9.696226e-01 1.761750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 262 - CB_Lyso_24 CD1_Lyso_32 1 1.410626e-03 1.473554e-06 ; 0.318536 3.375962e-01 9.543322e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 196 263 - CB_Lyso_24 CD2_Lyso_32 1 2.486798e-03 4.895393e-06 ; 0.354017 3.158156e-01 6.248304e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 196 264 - CB_Lyso_24 N_Lyso_34 1 0.000000e+00 4.305078e-06 ; 0.357134 -4.305078e-06 4.339075e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 196 275 - CB_Lyso_24 CA_Lyso_34 1 2.538696e-02 5.155374e-04 ; 0.522326 3.125370e-01 5.862383e-01 4.014775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 276 - CB_Lyso_24 CB_Lyso_34 1 0.000000e+00 5.187226e-05 ; 0.439452 -5.187226e-05 2.081250e-05 7.534700e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 277 - CB_Lyso_24 C_Lyso_34 1 6.582455e-03 3.208013e-05 ; 0.411757 3.376601e-01 9.555191e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 280 - CB_Lyso_24 O_Lyso_34 1 1.761572e-03 2.283004e-06 ; 0.330193 3.398083e-01 9.962793e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 196 281 - CB_Lyso_24 N_Lyso_35 1 5.966142e-03 2.891980e-05 ; 0.411387 3.077031e-01 5.336445e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 196 282 - CB_Lyso_24 CA_Lyso_35 1 3.621816e-03 9.647015e-06 ; 0.372315 3.399381e-01 9.987962e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 283 - CB_Lyso_24 CB_Lyso_35 1 5.924689e-03 2.641257e-05 ; 0.405687 3.322466e-01 8.600473e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 284 - CB_Lyso_24 CG_Lyso_35 1 4.109445e-03 1.258969e-05 ; 0.381100 3.353445e-01 9.134488e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 285 - CB_Lyso_24 CD_Lyso_35 1 5.563870e-03 2.561558e-05 ; 0.407869 3.021272e-01 4.788102e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 286 - CB_Lyso_24 CE_Lyso_35 1 8.287739e-03 6.003381e-05 ; 0.439872 2.860330e-01 3.501448e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 196 287 - CB_Lyso_24 NZ_Lyso_35 1 3.486359e-03 2.248062e-05 ; 0.431426 1.351686e-01 1.862922e-02 1.877225e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 196 288 - CB_Lyso_24 C_Lyso_35 1 8.191578e-03 5.620060e-05 ; 0.435909 2.984930e-01 4.461417e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 289 - CB_Lyso_24 O_Lyso_35 1 2.417582e-03 7.538788e-06 ; 0.382226 1.938211e-01 5.827950e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 196 290 - CB_Lyso_24 N_Lyso_36 1 0.000000e+00 3.901107e-06 ; 0.354214 -3.901107e-06 8.972850e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 196 291 - CB_Lyso_24 CA_Lyso_36 1 0.000000e+00 3.403712e-05 ; 0.424290 -3.403712e-05 8.472575e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 292 - CB_Lyso_24 C_Lyso_36 1 0.000000e+00 8.885732e-06 ; 0.379365 -8.885732e-06 9.374000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 196 295 - CB_Lyso_24 O_Lyso_36 1 0.000000e+00 2.595591e-06 ; 0.342389 -2.595591e-06 2.007125e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 196 296 - CB_Lyso_24 CA_Lyso_37 1 0.000000e+00 3.453643e-05 ; 0.424805 -3.453643e-05 7.637500e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 196 298 - CB_Lyso_24 CB_Lyso_37 1 0.000000e+00 2.031521e-05 ; 0.406429 -2.031521e-05 5.054500e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 196 299 - CB_Lyso_24 CG_Lyso_37 1 0.000000e+00 1.980494e-05 ; 0.405569 -1.980494e-05 6.480250e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 196 300 - CB_Lyso_24 CD_Lyso_37 1 0.000000e+00 2.033603e-05 ; 0.406464 -2.033603e-05 5.003500e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 196 301 - CG_Lyso_24 OH_Lyso_24 1 0.000000e+00 1.310172e-06 ; 0.323428 -1.310172e-06 1.000000e+00 9.999927e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 197 203 - CG_Lyso_24 O_Lyso_24 1 0.000000e+00 5.722685e-06 ; 0.365707 -5.722685e-06 1.951561e-01 6.826426e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 197 205 - CG_Lyso_24 N_Lyso_25 1 0.000000e+00 2.316159e-05 ; 0.410895 -2.316159e-05 9.083204e-01 7.856378e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 197 206 - CG_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.362387e-05 ; 0.452465 -7.362387e-05 7.841472e-02 4.125848e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 207 - CG_Lyso_24 C_Lyso_25 1 0.000000e+00 1.465216e-06 ; 0.326456 -1.465216e-06 4.112365e-03 9.237203e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 197 216 - CG_Lyso_24 O_Lyso_25 1 0.000000e+00 7.354406e-07 ; 0.308233 -7.354406e-07 1.154635e-03 7.728843e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 197 217 - CG_Lyso_24 CB_Lyso_26 1 0.000000e+00 5.817727e-06 ; 0.366209 -5.817727e-06 1.303237e-03 1.162967e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 220 - CG_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.793705e-05 ; 0.402234 -1.793705e-05 1.996567e-02 1.409452e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 197 222 - CG_Lyso_24 CA_Lyso_32 1 0.000000e+00 1.334344e-05 ; 0.392439 -1.334344e-05 1.160240e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 260 - CG_Lyso_24 CG_Lyso_32 1 8.926667e-03 6.522984e-05 ; 0.440514 3.054023e-01 5.102956e-01 6.053000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 262 - CG_Lyso_24 CD1_Lyso_32 1 3.116480e-03 7.258156e-06 ; 0.364077 3.345357e-01 8.991947e-01 5.026250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 197 263 - CG_Lyso_24 CD2_Lyso_32 1 3.305566e-03 1.038894e-05 ; 0.382726 2.629423e-01 2.234840e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 197 264 - CG_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.689842e-05 ; 0.400240 -1.689842e-05 1.916375e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 276 - CG_Lyso_24 C_Lyso_34 1 6.204016e-03 3.861107e-05 ; 0.428884 2.492148e-01 1.711265e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 197 280 - CG_Lyso_24 O_Lyso_34 1 3.159623e-03 8.254237e-06 ; 0.371114 3.023665e-01 4.810432e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 197 281 - CG_Lyso_24 N_Lyso_35 1 4.179728e-03 1.997834e-05 ; 0.410426 2.186133e-01 9.438153e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 197 282 - CG_Lyso_24 CA_Lyso_35 1 3.217865e-03 7.618807e-06 ; 0.365079 3.397730e-01 9.955950e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 283 - CG_Lyso_24 CB_Lyso_35 1 3.754762e-03 1.047158e-05 ; 0.375179 3.365832e-01 9.357182e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 197 284 - CG_Lyso_24 CG_Lyso_35 1 2.300398e-03 3.917397e-06 ; 0.345567 3.377134e-01 9.565101e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 197 285 - CG_Lyso_24 CD_Lyso_35 1 3.117659e-03 7.369347e-06 ; 0.364978 3.297374e-01 8.190909e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 197 286 - CG_Lyso_24 CE_Lyso_35 1 3.486459e-03 9.588753e-06 ; 0.374308 3.169180e-01 6.383695e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 197 287 - CG_Lyso_24 NZ_Lyso_35 1 1.865590e-03 4.948575e-06 ; 0.372058 1.758297e-01 4.107504e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 197 288 - CG_Lyso_24 C_Lyso_35 1 6.373350e-03 3.505658e-05 ; 0.420146 2.896717e-01 3.758168e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 197 289 - CG_Lyso_24 O_Lyso_35 1 2.769471e-03 8.604855e-06 ; 0.381995 2.228384e-01 1.024632e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 197 290 - CG_Lyso_24 N_Lyso_36 1 0.000000e+00 1.782561e-06 ; 0.331834 -1.782561e-06 4.038775e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 197 291 - CG_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.580150e-05 ; 0.398008 -1.580150e-05 3.340375e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 292 - CG_Lyso_24 C_Lyso_36 1 0.000000e+00 3.553766e-06 ; 0.351472 -3.553766e-06 1.183700e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 197 295 - CG_Lyso_24 O_Lyso_36 1 0.000000e+00 1.204465e-06 ; 0.321168 -1.204465e-06 6.574500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 197 296 - CG_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.535101e-05 ; 0.397050 -1.535101e-05 4.196600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 197 298 - CG_Lyso_24 CB_Lyso_37 1 0.000000e+00 7.834100e-06 ; 0.375404 -7.834100e-06 9.154500e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 197 299 - CG_Lyso_24 CG_Lyso_37 1 0.000000e+00 7.433446e-06 ; 0.373765 -7.433446e-06 1.472875e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 197 300 - CG_Lyso_24 CD_Lyso_37 1 0.000000e+00 7.994775e-06 ; 0.376040 -7.994775e-06 7.565000e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 197 301 - CD1_Lyso_24 C_Lyso_24 1 0.000000e+00 5.827872e-06 ; 0.366263 -5.827872e-06 8.455073e-01 8.841587e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 204 - CD1_Lyso_24 O_Lyso_24 1 0.000000e+00 2.371527e-06 ; 0.339823 -2.371527e-06 3.479285e-02 2.533706e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 198 205 - CD1_Lyso_24 N_Lyso_25 1 0.000000e+00 9.253207e-06 ; 0.380649 -9.253207e-06 5.769897e-02 3.145225e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 206 - CD1_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.329393e-05 ; 0.423510 -3.329393e-05 3.086701e-02 2.442457e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 207 - CD1_Lyso_24 CB_Lyso_25 1 0.000000e+00 9.575942e-06 ; 0.381738 -9.575942e-06 2.618000e-05 4.021910e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 208 - CD1_Lyso_24 CD1_Lyso_25 1 0.000000e+00 4.171320e-06 ; 0.356196 -4.171320e-06 1.116000e-05 1.366915e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 210 - CD1_Lyso_24 CD2_Lyso_25 1 0.000000e+00 4.171320e-06 ; 0.356196 -4.171320e-06 1.116000e-05 1.366915e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 211 - CD1_Lyso_24 CE1_Lyso_25 1 0.000000e+00 4.309794e-06 ; 0.357167 -4.309794e-06 1.230750e-05 1.008144e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 212 - CD1_Lyso_24 CE2_Lyso_25 1 0.000000e+00 4.309794e-06 ; 0.357167 -4.309794e-06 1.230750e-05 1.008144e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 213 - CD1_Lyso_24 C_Lyso_25 1 0.000000e+00 7.059261e-06 ; 0.372160 -7.059261e-06 2.503774e-02 8.979086e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 216 - CD1_Lyso_24 O_Lyso_25 1 0.000000e+00 5.888144e-06 ; 0.366577 -5.888144e-06 1.865396e-02 8.324312e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 198 217 - CD1_Lyso_24 N_Lyso_26 1 0.000000e+00 7.561357e-07 ; 0.308947 -7.561357e-07 1.326857e-03 1.566463e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 218 - CD1_Lyso_24 CA_Lyso_26 1 0.000000e+00 7.327789e-05 ; 0.452287 -7.327789e-05 1.280307e-02 4.308748e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 219 - CD1_Lyso_24 CB_Lyso_26 1 0.000000e+00 3.088988e-05 ; 0.420873 -3.088988e-05 2.658197e-02 2.924690e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 220 - CD1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 2.046755e-06 ; 0.335677 -2.046755e-06 3.157225e-04 1.345388e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 198 221 - CD1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.683764e-06 ; 0.343343 -2.683764e-06 3.137855e-02 2.252244e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 198 222 - CD1_Lyso_24 C_Lyso_31 1 0.000000e+00 4.350158e-06 ; 0.357445 -4.350158e-06 1.560500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 257 - CD1_Lyso_24 N_Lyso_32 1 0.000000e+00 2.411880e-06 ; 0.340301 -2.411880e-06 2.559250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 259 - CD1_Lyso_24 CA_Lyso_32 1 4.175031e-03 3.142082e-05 ; 0.442683 1.386890e-01 1.994913e-02 7.522750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 260 - CD1_Lyso_24 CB_Lyso_32 1 3.083701e-03 1.772395e-05 ; 0.423235 1.341294e-01 1.825653e-02 1.250000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 261 - CD1_Lyso_24 CG_Lyso_32 1 3.874747e-03 1.378873e-05 ; 0.390733 2.722091e-01 2.676112e-01 2.823200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 262 - CD1_Lyso_24 CD1_Lyso_32 1 1.779252e-03 2.556522e-06 ; 0.335920 3.095747e-01 5.534235e-01 5.399925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 198 263 - CD1_Lyso_24 CD2_Lyso_32 1 2.219437e-03 4.739898e-06 ; 0.358857 2.598105e-01 2.102799e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 198 264 - CD1_Lyso_24 C_Lyso_32 1 0.000000e+00 4.189368e-06 ; 0.356325 -4.189368e-06 2.349250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 265 - CD1_Lyso_24 N_Lyso_33 1 0.000000e+00 2.825900e-06 ; 0.344823 -2.825900e-06 4.167500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 267 - CD1_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.482404e-05 ; 0.395895 -1.482404e-05 5.480600e-04 5.915000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 276 - CD1_Lyso_24 C_Lyso_34 1 5.380336e-03 2.937867e-05 ; 0.419634 2.463353e-01 1.618079e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 280 - CD1_Lyso_24 O_Lyso_34 1 2.075424e-03 4.009135e-06 ; 0.352905 2.685982e-01 2.494653e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 198 281 - CD1_Lyso_24 N_Lyso_35 1 4.360748e-03 1.812246e-05 ; 0.400968 2.623281e-01 2.208306e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 282 - CD1_Lyso_24 CA_Lyso_35 1 1.468888e-03 1.605665e-06 ; 0.320955 3.359405e-01 9.240964e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 283 - CD1_Lyso_24 CB_Lyso_35 1 2.014607e-03 3.056757e-06 ; 0.338983 3.319401e-01 8.549365e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 284 - CD1_Lyso_24 CG_Lyso_35 1 2.176901e-03 3.514593e-06 ; 0.342510 3.370873e-01 9.449359e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 285 - CD1_Lyso_24 CD_Lyso_35 1 2.826038e-03 5.996373e-06 ; 0.358469 3.329718e-01 8.722610e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 286 - CD1_Lyso_24 CE_Lyso_35 1 2.216078e-03 3.845942e-06 ; 0.346659 3.192326e-01 6.677577e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 198 287 - CD1_Lyso_24 NZ_Lyso_35 1 1.273821e-03 1.713721e-06 ; 0.332255 2.367100e-01 1.341879e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 198 288 - CD1_Lyso_24 C_Lyso_35 1 2.187824e-03 3.983765e-06 ; 0.349446 3.003801e-01 4.628168e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 198 289 - CD1_Lyso_24 O_Lyso_35 1 9.506910e-04 7.547777e-07 ; 0.304296 2.993641e-01 4.537629e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 198 290 - CD1_Lyso_24 N_Lyso_36 1 5.878100e-04 1.061699e-06 ; 0.348975 8.136026e-02 6.543072e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 291 - CD1_Lyso_24 CA_Lyso_36 1 4.584019e-03 4.416088e-05 ; 0.461281 1.189584e-01 1.359248e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 198 292 - CD1_Lyso_24 O_Lyso_36 1 0.000000e+00 9.291234e-07 ; 0.314296 -9.291234e-07 5.941575e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 198 296 - CD1_Lyso_24 N_Lyso_37 1 0.000000e+00 1.687004e-06 ; 0.330314 -1.687004e-06 6.140125e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 198 297 - CD1_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.712945e-06 ; 0.365655 -5.712945e-06 1.135165e-03 4.505750e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 198 299 - CD1_Lyso_24 CG_Lyso_37 1 0.000000e+00 5.682808e-06 ; 0.365494 -5.682808e-06 1.176507e-03 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 198 300 - CD1_Lyso_24 CD_Lyso_37 1 0.000000e+00 5.794172e-06 ; 0.366086 -5.794172e-06 1.030832e-03 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 198 301 - CD2_Lyso_24 C_Lyso_24 1 0.000000e+00 5.827872e-06 ; 0.366263 -5.827872e-06 8.455073e-01 8.841587e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 204 - CD2_Lyso_24 O_Lyso_24 1 0.000000e+00 2.371527e-06 ; 0.339823 -2.371527e-06 3.479285e-02 2.533706e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 199 205 - CD2_Lyso_24 N_Lyso_25 1 0.000000e+00 9.253207e-06 ; 0.380649 -9.253207e-06 5.769897e-02 3.145225e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 206 - CD2_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.329393e-05 ; 0.423510 -3.329393e-05 3.086701e-02 2.442457e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 207 - CD2_Lyso_24 CB_Lyso_25 1 0.000000e+00 9.575942e-06 ; 0.381738 -9.575942e-06 2.618000e-05 4.021910e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 208 - CD2_Lyso_24 CD1_Lyso_25 1 0.000000e+00 4.171320e-06 ; 0.356196 -4.171320e-06 1.116000e-05 1.366915e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 210 - CD2_Lyso_24 CD2_Lyso_25 1 0.000000e+00 4.171320e-06 ; 0.356196 -4.171320e-06 1.116000e-05 1.366915e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 211 - CD2_Lyso_24 CE1_Lyso_25 1 0.000000e+00 4.309794e-06 ; 0.357167 -4.309794e-06 1.230750e-05 1.008144e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 212 - CD2_Lyso_24 CE2_Lyso_25 1 0.000000e+00 4.309794e-06 ; 0.357167 -4.309794e-06 1.230750e-05 1.008144e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 213 - CD2_Lyso_24 C_Lyso_25 1 0.000000e+00 7.059261e-06 ; 0.372160 -7.059261e-06 2.503774e-02 8.979086e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 216 - CD2_Lyso_24 O_Lyso_25 1 0.000000e+00 5.888144e-06 ; 0.366577 -5.888144e-06 1.865396e-02 8.324312e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 199 217 - CD2_Lyso_24 N_Lyso_26 1 0.000000e+00 7.561357e-07 ; 0.308947 -7.561357e-07 1.326857e-03 1.566463e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 218 - CD2_Lyso_24 CA_Lyso_26 1 0.000000e+00 7.327789e-05 ; 0.452287 -7.327789e-05 1.280307e-02 4.308748e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 219 - CD2_Lyso_24 CB_Lyso_26 1 0.000000e+00 3.088988e-05 ; 0.420873 -3.088988e-05 2.658197e-02 2.924690e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 220 - CD2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 2.046755e-06 ; 0.335677 -2.046755e-06 3.157225e-04 1.345388e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 199 221 - CD2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.683764e-06 ; 0.343343 -2.683764e-06 3.137855e-02 2.252244e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 199 222 - CD2_Lyso_24 C_Lyso_31 1 0.000000e+00 4.350158e-06 ; 0.357445 -4.350158e-06 1.560500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 257 - CD2_Lyso_24 N_Lyso_32 1 0.000000e+00 2.411880e-06 ; 0.340301 -2.411880e-06 2.559250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 259 - CD2_Lyso_24 CA_Lyso_32 1 4.175031e-03 3.142082e-05 ; 0.442683 1.386890e-01 1.994913e-02 7.522750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 260 - CD2_Lyso_24 CB_Lyso_32 1 3.083701e-03 1.772395e-05 ; 0.423235 1.341294e-01 1.825653e-02 1.250000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 261 - CD2_Lyso_24 CG_Lyso_32 1 3.874747e-03 1.378873e-05 ; 0.390733 2.722091e-01 2.676112e-01 2.823200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 262 - CD2_Lyso_24 CD1_Lyso_32 1 1.779252e-03 2.556522e-06 ; 0.335920 3.095747e-01 5.534235e-01 5.399925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 199 263 - CD2_Lyso_24 CD2_Lyso_32 1 2.219437e-03 4.739898e-06 ; 0.358857 2.598105e-01 2.102799e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 199 264 - CD2_Lyso_24 C_Lyso_32 1 0.000000e+00 4.189368e-06 ; 0.356325 -4.189368e-06 2.349250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 265 - CD2_Lyso_24 N_Lyso_33 1 0.000000e+00 2.825900e-06 ; 0.344823 -2.825900e-06 4.167500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 267 - CD2_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.482404e-05 ; 0.395895 -1.482404e-05 5.480600e-04 5.915000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 276 - CD2_Lyso_24 C_Lyso_34 1 5.380336e-03 2.937867e-05 ; 0.419634 2.463353e-01 1.618079e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 280 - CD2_Lyso_24 O_Lyso_34 1 2.075424e-03 4.009135e-06 ; 0.352905 2.685982e-01 2.494653e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 199 281 - CD2_Lyso_24 N_Lyso_35 1 4.360748e-03 1.812246e-05 ; 0.400968 2.623281e-01 2.208306e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 282 - CD2_Lyso_24 CA_Lyso_35 1 1.468888e-03 1.605665e-06 ; 0.320955 3.359405e-01 9.240964e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 283 - CD2_Lyso_24 CB_Lyso_35 1 2.014607e-03 3.056757e-06 ; 0.338983 3.319401e-01 8.549365e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 284 - CD2_Lyso_24 CG_Lyso_35 1 2.176901e-03 3.514593e-06 ; 0.342510 3.370873e-01 9.449359e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 285 - CD2_Lyso_24 CD_Lyso_35 1 2.826038e-03 5.996373e-06 ; 0.358469 3.329718e-01 8.722610e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 286 - CD2_Lyso_24 CE_Lyso_35 1 2.216078e-03 3.845942e-06 ; 0.346659 3.192326e-01 6.677577e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 199 287 - CD2_Lyso_24 NZ_Lyso_35 1 1.273821e-03 1.713721e-06 ; 0.332255 2.367100e-01 1.341879e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 199 288 - CD2_Lyso_24 C_Lyso_35 1 2.187824e-03 3.983765e-06 ; 0.349446 3.003801e-01 4.628168e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 199 289 - CD2_Lyso_24 O_Lyso_35 1 9.506910e-04 7.547777e-07 ; 0.304296 2.993641e-01 4.537629e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 199 290 - CD2_Lyso_24 N_Lyso_36 1 5.878100e-04 1.061699e-06 ; 0.348975 8.136026e-02 6.543072e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 291 - CD2_Lyso_24 CA_Lyso_36 1 4.584019e-03 4.416088e-05 ; 0.461281 1.189584e-01 1.359248e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 199 292 - CD2_Lyso_24 O_Lyso_36 1 0.000000e+00 9.291234e-07 ; 0.314296 -9.291234e-07 5.941575e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 199 296 - CD2_Lyso_24 N_Lyso_37 1 0.000000e+00 1.687004e-06 ; 0.330314 -1.687004e-06 6.140125e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 199 297 - CD2_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.712945e-06 ; 0.365655 -5.712945e-06 1.135165e-03 4.505750e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 199 299 - CD2_Lyso_24 CG_Lyso_37 1 0.000000e+00 5.682808e-06 ; 0.365494 -5.682808e-06 1.176507e-03 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 199 300 - CD2_Lyso_24 CD_Lyso_37 1 0.000000e+00 5.794172e-06 ; 0.366086 -5.794172e-06 1.030832e-03 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 199 301 - CE1_Lyso_24 C_Lyso_24 1 0.000000e+00 1.106686e-05 ; 0.386369 -1.106686e-05 2.899409e-02 1.896243e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 204 - CE1_Lyso_24 O_Lyso_24 1 0.000000e+00 4.777467e-06 ; 0.360247 -4.777467e-06 1.464817e-02 6.766775e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 205 - CE1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.328863e-06 ; 0.323810 -1.328863e-06 5.646000e-04 7.347036e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 200 206 - CE1_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.965410e-06 ; 0.375925 -7.965410e-06 3.563077e-03 9.296057e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 207 - CE1_Lyso_24 C_Lyso_25 1 0.000000e+00 1.421572e-06 ; 0.325635 -1.421572e-06 2.519867e-03 3.887434e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 216 - CE1_Lyso_24 O_Lyso_25 1 0.000000e+00 1.138912e-06 ; 0.319674 -1.138912e-06 2.440835e-03 5.691188e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 217 - CE1_Lyso_24 CA_Lyso_26 1 0.000000e+00 8.706660e-06 ; 0.378722 -8.706660e-06 4.593692e-03 3.735358e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 219 - CE1_Lyso_24 CB_Lyso_26 1 0.000000e+00 2.769144e-05 ; 0.417057 -2.769144e-05 2.111091e-02 2.723625e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 220 - CE1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 2.305448e-06 ; 0.339023 -2.305448e-06 6.730850e-04 1.102885e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 200 221 - CE1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 3.056377e-02 2.244729e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 200 222 - CE1_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.551634e-05 ; 0.397404 -1.551634e-05 9.250000e-08 5.623175e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 246 - CE1_Lyso_24 C_Lyso_30 1 0.000000e+00 4.161129e-06 ; 0.356124 -4.161129e-06 2.524250e-05 2.012300e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 247 - CE1_Lyso_24 O_Lyso_30 1 0.000000e+00 1.121323e-06 ; 0.319260 -1.121323e-06 1.278050e-04 1.340100e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 248 - CE1_Lyso_24 CA_Lyso_31 1 0.000000e+00 2.091802e-05 ; 0.407421 -2.091802e-05 2.501500e-05 3.696600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 250 - CE1_Lyso_24 C_Lyso_31 1 0.000000e+00 4.164648e-06 ; 0.356149 -4.164648e-06 2.501750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 257 - CE1_Lyso_24 O_Lyso_31 1 0.000000e+00 1.742941e-06 ; 0.331213 -1.742941e-06 8.875000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 258 - CE1_Lyso_24 N_Lyso_32 1 0.000000e+00 1.946887e-06 ; 0.334281 -1.946887e-06 1.965150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 200 259 - CE1_Lyso_24 CA_Lyso_32 1 3.031936e-03 1.732301e-05 ; 0.422815 1.326651e-01 1.774401e-02 1.250350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 260 - CE1_Lyso_24 CB_Lyso_32 1 2.180481e-03 8.503590e-06 ; 0.396742 1.397791e-01 2.037653e-02 2.948700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 261 - CE1_Lyso_24 CG_Lyso_32 1 1.882949e-03 4.557060e-06 ; 0.366416 1.945057e-01 5.906050e-02 8.863050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 262 - CE1_Lyso_24 CD1_Lyso_32 1 1.371558e-03 2.009710e-06 ; 0.337018 2.340104e-01 1.273255e-01 1.133437e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 200 263 - CE1_Lyso_24 CD2_Lyso_32 1 1.253021e-03 2.093518e-06 ; 0.344471 1.874907e-01 5.152946e-02 5.404725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 200 264 - CE1_Lyso_24 C_Lyso_32 1 0.000000e+00 4.491192e-06 ; 0.358396 -4.491192e-06 1.090000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 265 - CE1_Lyso_24 N_Lyso_35 1 2.161671e-03 1.028740e-05 ; 0.410128 1.135570e-01 1.223724e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 200 282 - CE1_Lyso_24 CA_Lyso_35 1 2.356741e-03 4.223135e-06 ; 0.348514 3.287976e-01 8.042589e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 200 283 - CE1_Lyso_24 CB_Lyso_35 1 1.853263e-03 2.595077e-06 ; 0.334479 3.308748e-01 8.374093e-01 1.202500e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 284 - CE1_Lyso_24 CG_Lyso_35 1 2.131723e-03 3.377117e-06 ; 0.341431 3.363995e-01 9.323814e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 285 - CE1_Lyso_24 CD_Lyso_35 1 2.269774e-03 3.828384e-06 ; 0.345016 3.364261e-01 9.328631e-01 3.047400e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 286 - CE1_Lyso_24 CE_Lyso_35 1 1.654481e-03 2.082215e-06 ; 0.328582 3.286532e-01 8.020030e-01 2.494475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 287 - CE1_Lyso_24 NZ_Lyso_35 1 1.338556e-03 1.582079e-06 ; 0.325161 2.831294e-01 3.309228e-01 8.810750e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 200 288 - CE1_Lyso_24 C_Lyso_35 1 2.772768e-03 6.480832e-06 ; 0.364295 2.965761e-01 4.298180e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 289 - CE1_Lyso_24 O_Lyso_35 1 9.160094e-04 7.045115e-07 ; 0.302690 2.977500e-01 4.397419e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 290 - CE1_Lyso_24 CB_Lyso_36 1 0.000000e+00 1.052111e-05 ; 0.384744 -1.052111e-05 1.700500e-05 1.249300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 200 293 - CE1_Lyso_24 C_Lyso_36 1 0.000000e+00 2.745823e-06 ; 0.343998 -2.745823e-06 9.246650e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 200 295 - CE1_Lyso_24 O_Lyso_36 1 0.000000e+00 1.027344e-06 ; 0.316939 -1.027344e-06 2.709325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 200 296 - CE1_Lyso_24 N_Lyso_37 1 0.000000e+00 1.678213e-06 ; 0.330170 -1.678213e-06 6.381375e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 200 297 - CE2_Lyso_24 C_Lyso_24 1 0.000000e+00 1.106686e-05 ; 0.386369 -1.106686e-05 2.899409e-02 1.896243e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 204 - CE2_Lyso_24 O_Lyso_24 1 0.000000e+00 4.777467e-06 ; 0.360247 -4.777467e-06 1.464817e-02 6.766775e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 205 - CE2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.328863e-06 ; 0.323810 -1.328863e-06 5.646000e-04 7.347036e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 201 206 - CE2_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.965410e-06 ; 0.375925 -7.965410e-06 3.563077e-03 9.296057e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 207 - CE2_Lyso_24 C_Lyso_25 1 0.000000e+00 1.421572e-06 ; 0.325635 -1.421572e-06 2.519867e-03 3.887434e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 216 - CE2_Lyso_24 O_Lyso_25 1 0.000000e+00 1.138912e-06 ; 0.319674 -1.138912e-06 2.440835e-03 5.691188e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 217 - CE2_Lyso_24 CA_Lyso_26 1 0.000000e+00 8.706660e-06 ; 0.378722 -8.706660e-06 4.593692e-03 3.735358e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 219 - CE2_Lyso_24 CB_Lyso_26 1 0.000000e+00 2.769144e-05 ; 0.417057 -2.769144e-05 2.111091e-02 2.723625e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 220 - CE2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 2.305448e-06 ; 0.339023 -2.305448e-06 6.730850e-04 1.102885e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 201 221 - CE2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 3.056377e-02 2.244729e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 201 222 - CE2_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.551634e-05 ; 0.397404 -1.551634e-05 9.250000e-08 5.623175e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 246 - CE2_Lyso_24 C_Lyso_30 1 0.000000e+00 4.161129e-06 ; 0.356124 -4.161129e-06 2.524250e-05 2.012300e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 247 - CE2_Lyso_24 O_Lyso_30 1 0.000000e+00 1.121323e-06 ; 0.319260 -1.121323e-06 1.278050e-04 1.340100e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 248 - CE2_Lyso_24 CA_Lyso_31 1 0.000000e+00 2.091802e-05 ; 0.407421 -2.091802e-05 2.501500e-05 3.696600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 250 - CE2_Lyso_24 C_Lyso_31 1 0.000000e+00 4.164648e-06 ; 0.356149 -4.164648e-06 2.501750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 257 - CE2_Lyso_24 O_Lyso_31 1 0.000000e+00 1.742941e-06 ; 0.331213 -1.742941e-06 8.875000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 258 - CE2_Lyso_24 N_Lyso_32 1 0.000000e+00 1.946887e-06 ; 0.334281 -1.946887e-06 1.965150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 201 259 - CE2_Lyso_24 CA_Lyso_32 1 3.031936e-03 1.732301e-05 ; 0.422815 1.326651e-01 1.774401e-02 1.250350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 260 - CE2_Lyso_24 CB_Lyso_32 1 2.180481e-03 8.503590e-06 ; 0.396742 1.397791e-01 2.037653e-02 2.948700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 261 - CE2_Lyso_24 CG_Lyso_32 1 1.882949e-03 4.557060e-06 ; 0.366416 1.945057e-01 5.906050e-02 8.863050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 262 - CE2_Lyso_24 CD1_Lyso_32 1 1.371558e-03 2.009710e-06 ; 0.337018 2.340104e-01 1.273255e-01 1.133437e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 201 263 - CE2_Lyso_24 CD2_Lyso_32 1 1.253021e-03 2.093518e-06 ; 0.344471 1.874907e-01 5.152946e-02 5.404725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 201 264 - CE2_Lyso_24 C_Lyso_32 1 0.000000e+00 4.491192e-06 ; 0.358396 -4.491192e-06 1.090000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 265 - CE2_Lyso_24 N_Lyso_35 1 2.161671e-03 1.028740e-05 ; 0.410128 1.135570e-01 1.223724e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 201 282 - CE2_Lyso_24 CA_Lyso_35 1 2.356741e-03 4.223135e-06 ; 0.348514 3.287976e-01 8.042589e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 201 283 - CE2_Lyso_24 CB_Lyso_35 1 1.853263e-03 2.595077e-06 ; 0.334479 3.308748e-01 8.374093e-01 1.202500e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 284 - CE2_Lyso_24 CG_Lyso_35 1 2.131723e-03 3.377117e-06 ; 0.341431 3.363995e-01 9.323814e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 285 - CE2_Lyso_24 CD_Lyso_35 1 2.269774e-03 3.828384e-06 ; 0.345016 3.364261e-01 9.328631e-01 3.047400e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 286 - CE2_Lyso_24 CE_Lyso_35 1 1.654481e-03 2.082215e-06 ; 0.328582 3.286532e-01 8.020030e-01 2.494475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 287 - CE2_Lyso_24 NZ_Lyso_35 1 1.338556e-03 1.582079e-06 ; 0.325161 2.831294e-01 3.309228e-01 8.810750e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 201 288 - CE2_Lyso_24 C_Lyso_35 1 2.772768e-03 6.480832e-06 ; 0.364295 2.965761e-01 4.298180e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 289 - CE2_Lyso_24 O_Lyso_35 1 9.160094e-04 7.045115e-07 ; 0.302690 2.977500e-01 4.397419e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 290 - CE2_Lyso_24 CB_Lyso_36 1 0.000000e+00 1.052111e-05 ; 0.384744 -1.052111e-05 1.700500e-05 1.249300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 201 293 - CE2_Lyso_24 C_Lyso_36 1 0.000000e+00 2.745823e-06 ; 0.343998 -2.745823e-06 9.246650e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 201 295 - CE2_Lyso_24 O_Lyso_36 1 0.000000e+00 1.027344e-06 ; 0.316939 -1.027344e-06 2.709325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 201 296 - CE2_Lyso_24 N_Lyso_37 1 0.000000e+00 1.678213e-06 ; 0.330170 -1.678213e-06 6.381375e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 201 297 - CZ_Lyso_24 C_Lyso_24 1 0.000000e+00 2.180783e-06 ; 0.337456 -2.180783e-06 1.229675e-04 2.161455e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 202 204 - CZ_Lyso_24 O_Lyso_24 1 0.000000e+00 9.062761e-07 ; 0.313645 -9.062761e-07 1.592500e-05 1.240894e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 202 205 - CZ_Lyso_24 CB_Lyso_26 1 0.000000e+00 8.923814e-06 ; 0.379501 -8.923814e-06 1.708317e-03 1.866140e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 202 220 - CZ_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.567652e-05 ; 0.397744 -1.567652e-05 2.541932e-02 1.671161e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 202 222 - CZ_Lyso_24 O_Lyso_30 1 0.000000e+00 1.238725e-06 ; 0.321920 -1.238725e-06 4.999250e-05 8.587250e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 202 248 - CZ_Lyso_24 N_Lyso_32 1 0.000000e+00 3.951378e-06 ; 0.354592 -3.951378e-06 3.000000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 202 259 - CZ_Lyso_24 CB_Lyso_32 1 2.773915e-03 1.957026e-05 ; 0.437943 9.829462e-02 9.094790e-03 2.863650e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 202 261 - CZ_Lyso_24 CG_Lyso_32 1 3.550375e-03 1.872839e-05 ; 0.417226 1.682627e-01 3.545480e-02 1.249155e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 202 262 - CZ_Lyso_24 CD1_Lyso_32 1 1.524161e-03 2.969446e-06 ; 0.353406 1.955808e-01 6.042468e-02 1.347505e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 202 263 - CZ_Lyso_24 CD2_Lyso_32 1 1.372579e-03 3.527673e-06 ; 0.370105 1.335139e-01 1.803934e-02 1.025885e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 202 264 - CZ_Lyso_24 N_Lyso_35 1 0.000000e+00 2.272387e-06 ; 0.338616 -2.272387e-06 4.717250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 202 282 - CZ_Lyso_24 CA_Lyso_35 1 6.984182e-03 3.650849e-05 ; 0.416594 3.340237e-01 8.902868e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 202 283 - CZ_Lyso_24 CB_Lyso_35 1 3.247061e-03 7.884390e-06 ; 0.366617 3.343126e-01 8.953020e-01 3.617875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 202 284 - CZ_Lyso_24 CG_Lyso_35 1 2.293394e-03 3.908915e-06 ; 0.345618 3.363885e-01 9.321826e-01 3.925000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 202 285 - CZ_Lyso_24 CD_Lyso_35 1 2.067762e-03 3.171401e-06 ; 0.339593 3.370466e-01 9.441872e-01 5.001075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 202 286 - CZ_Lyso_24 CE_Lyso_35 1 1.637964e-03 2.006776e-06 ; 0.327114 3.342335e-01 8.939273e-01 1.417450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 202 287 - CZ_Lyso_24 NZ_Lyso_35 1 2.618381e-03 5.737381e-06 ; 0.360396 2.987390e-01 4.482809e-01 7.925000e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 202 288 - CZ_Lyso_24 C_Lyso_35 1 3.514059e-03 1.613416e-05 ; 0.407683 1.913426e-01 5.553732e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 202 289 - CZ_Lyso_24 O_Lyso_35 1 1.677544e-03 3.237990e-06 ; 0.352858 2.172762e-01 9.195907e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 202 290 - CZ_Lyso_24 N_Lyso_36 1 0.000000e+00 1.835786e-06 ; 0.332648 -1.835786e-06 3.198275e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 202 291 - CZ_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.486891e-05 ; 0.395995 -1.486891e-05 5.357425e-04 1.189900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 202 292 - CZ_Lyso_24 C_Lyso_36 1 0.000000e+00 3.706321e-06 ; 0.352705 -3.706321e-06 8.029250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 202 295 - CZ_Lyso_24 N_Lyso_37 1 0.000000e+00 2.511869e-06 ; 0.341455 -2.511869e-06 1.651000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 202 297 - CZ_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.585861e-05 ; 0.398127 -1.585861e-05 3.245125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 202 298 - CZ_Lyso_24 CB_Lyso_37 1 0.000000e+00 6.987711e-06 ; 0.371844 -6.987711e-06 2.499975e-04 2.496175e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 202 299 - CZ_Lyso_24 CG_Lyso_37 1 0.000000e+00 6.306049e-06 ; 0.368677 -6.306049e-06 5.614650e-04 6.583500e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 202 300 - CZ_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.476201e-06 ; 0.369496 -6.476201e-06 4.587875e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 202 301 - OH_Lyso_24 CB_Lyso_26 1 0.000000e+00 2.458464e-05 ; 0.412942 -2.458464e-05 2.127000e-05 8.558052e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 220 - OH_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.661946e-06 ; 0.343110 -2.661946e-06 2.482057e-03 8.809532e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 203 222 - OH_Lyso_24 C_Lyso_30 1 0.000000e+00 2.046457e-06 ; 0.335673 -2.046457e-06 7.152500e-06 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 203 247 - OH_Lyso_24 O_Lyso_30 1 0.000000e+00 5.443228e-07 ; 0.300599 -5.443228e-07 5.003250e-05 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 203 248 - OH_Lyso_24 CA_Lyso_32 1 0.000000e+00 7.628682e-06 ; 0.374574 -7.628682e-06 1.517350e-04 1.178225e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 260 - OH_Lyso_24 CG_Lyso_32 1 2.475478e-03 1.569676e-05 ; 0.430221 9.759959e-02 8.972700e-03 1.251572e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 262 - OH_Lyso_24 CD1_Lyso_32 1 9.131978e-04 1.968598e-06 ; 0.359417 1.059041e-01 1.176024e-02 1.499870e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 203 263 - OH_Lyso_24 CA_Lyso_35 1 6.964215e-03 5.146910e-05 ; 0.441346 2.355796e-01 1.312706e-01 2.210200e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 283 - OH_Lyso_24 CB_Lyso_35 1 4.098522e-03 1.387941e-05 ; 0.387517 3.025683e-01 4.829349e-01 4.997575e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 203 284 - OH_Lyso_24 CG_Lyso_35 1 3.435486e-03 9.397406e-06 ; 0.373970 3.139847e-01 6.029762e-01 2.500125e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 203 285 - OH_Lyso_24 CD_Lyso_35 1 2.155083e-03 3.530504e-06 ; 0.343343 3.288754e-01 8.054761e-01 4.997475e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 203 286 - OH_Lyso_24 CE_Lyso_35 1 1.164630e-03 1.067151e-06 ; 0.311654 3.177533e-01 6.488228e-01 6.058725e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 203 287 - OH_Lyso_24 NZ_Lyso_35 1 6.308480e-04 3.593263e-07 ; 0.287913 2.768856e-01 2.930878e-01 4.995100e-04 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 203 288 - OH_Lyso_24 C_Lyso_35 1 0.000000e+00 1.178133e-06 ; 0.320577 -1.178133e-06 1.090792e-03 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 203 289 - OH_Lyso_24 CA_Lyso_36 1 0.000000e+00 7.836414e-06 ; 0.375413 -7.836414e-06 1.194250e-04 1.672700e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 292 - OH_Lyso_24 CA_Lyso_37 1 0.000000e+00 9.526021e-06 ; 0.381572 -9.526021e-06 1.703250e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 203 298 - OH_Lyso_24 CB_Lyso_37 1 0.000000e+00 3.491957e-06 ; 0.350958 -3.491957e-06 8.015250e-05 7.039325e-04 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 203 299 - OH_Lyso_24 CG_Lyso_37 1 0.000000e+00 3.652459e-06 ; 0.352275 -3.652459e-06 5.195750e-05 6.050100e-04 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 203 300 - OH_Lyso_24 CD_Lyso_37 1 0.000000e+00 3.163443e-06 ; 0.348081 -3.163443e-06 1.946550e-04 0.000000e+00 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 203 301 - C_Lyso_24 CG_Lyso_25 1 0.000000e+00 7.397445e-06 ; 0.373614 -7.397445e-06 1.000000e+00 9.495568e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 209 - C_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.690247e-05 ; 0.416054 -2.690247e-05 8.155422e-01 5.356140e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 210 - C_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.690247e-05 ; 0.416054 -2.690247e-05 8.155422e-01 5.356140e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 211 - C_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.906361e-05 ; 0.418741 -2.906361e-05 6.656430e-03 1.107794e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 212 - C_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.906361e-05 ; 0.418741 -2.906361e-05 6.656430e-03 1.107794e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 213 - C_Lyso_24 CZ_Lyso_25 1 0.000000e+00 2.242945e-06 ; 0.338248 -2.242945e-06 5.807250e-05 1.198152e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 214 - C_Lyso_24 O_Lyso_25 1 0.000000e+00 1.999400e-06 ; 0.335023 -1.999400e-06 1.000000e+00 8.919534e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 204 217 - C_Lyso_24 N_Lyso_26 1 0.000000e+00 3.552657e-06 ; 0.351463 -3.552657e-06 1.000000e+00 9.486826e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 204 218 - C_Lyso_24 CA_Lyso_26 1 0.000000e+00 1.201627e-05 ; 0.389028 -1.201627e-05 9.994615e-01 7.653003e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 219 - C_Lyso_24 CB_Lyso_26 1 0.000000e+00 6.509845e-06 ; 0.369656 -6.509845e-06 9.890708e-01 2.571354e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 220 - C_Lyso_24 OG1_Lyso_26 1 6.162058e-04 8.605709e-07 ; 0.334331 1.103075e-01 3.891449e-01 4.555775e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 204 221 - C_Lyso_24 CG2_Lyso_26 1 1.437574e-03 6.029055e-06 ; 0.401578 8.569412e-02 6.457831e-01 1.220107e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 204 222 - C_Lyso_24 CA_Lyso_32 1 0.000000e+00 2.105104e-05 ; 0.407636 -2.105104e-05 2.338500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 260 - C_Lyso_24 CG_Lyso_32 1 8.794617e-03 9.231962e-05 ; 0.467929 2.094498e-01 7.897695e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 262 - C_Lyso_24 CD1_Lyso_32 1 6.129822e-03 2.924453e-05 ; 0.410298 3.212115e-01 6.939541e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 204 263 - C_Lyso_24 CD2_Lyso_32 1 4.266966e-03 2.098591e-05 ; 0.412384 2.168955e-01 9.128084e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 204 264 - C_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.485656e-05 ; 0.395968 -1.485656e-05 5.391050e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 276 - C_Lyso_24 C_Lyso_34 1 3.451408e-03 2.204021e-05 ; 0.430728 1.351191e-01 1.861128e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 280 - C_Lyso_24 O_Lyso_34 1 2.789032e-03 6.367855e-06 ; 0.362875 3.053894e-01 5.101670e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 204 281 - C_Lyso_24 N_Lyso_35 1 0.000000e+00 3.200262e-06 ; 0.348417 -3.200262e-06 8.075000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 204 282 - C_Lyso_24 CA_Lyso_35 1 1.119712e-02 1.430548e-04 ; 0.483503 2.191039e-01 9.528615e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 283 - C_Lyso_24 CB_Lyso_35 1 0.000000e+00 8.830385e-06 ; 0.379168 -8.830385e-06 9.931500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 204 284 - C_Lyso_24 C_Lyso_35 1 0.000000e+00 4.151706e-06 ; 0.356056 -4.151706e-06 2.585500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 289 - C_Lyso_24 N_Lyso_36 1 0.000000e+00 2.257177e-06 ; 0.338426 -2.257177e-06 5.042500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 204 291 - C_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.818109e-05 ; 0.402688 -1.818109e-05 1.000700e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 292 - C_Lyso_24 C_Lyso_36 1 0.000000e+00 3.620071e-06 ; 0.352014 -3.620071e-06 9.999500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 204 295 - C_Lyso_24 O_Lyso_36 1 0.000000e+00 1.125252e-06 ; 0.319353 -1.125252e-06 1.238525e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 204 296 - C_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.771505e-05 ; 0.401817 -1.771505e-05 1.267150e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 204 298 - C_Lyso_24 CB_Lyso_37 1 0.000000e+00 8.343226e-06 ; 0.377379 -8.343226e-06 5.002500e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 204 299 - O_Lyso_24 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 205 - O_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999933e-01 9.998285e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 205 208 - O_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.297203e-02 3.938112e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 209 - O_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.593536e-02 2.163305e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 210 - O_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.593536e-02 2.163305e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 211 - O_Lyso_24 CE1_Lyso_25 1 0.000000e+00 8.919318e-07 ; 0.313228 -8.919318e-07 1.552150e-04 4.239665e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 212 - O_Lyso_24 CE2_Lyso_25 1 0.000000e+00 8.919318e-07 ; 0.313228 -8.919318e-07 1.552150e-04 4.239665e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 213 - O_Lyso_24 C_Lyso_25 1 0.000000e+00 8.168098e-07 ; 0.310940 -8.168098e-07 1.000000e+00 9.820723e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 205 216 - O_Lyso_24 O_Lyso_25 1 0.000000e+00 1.154743e-05 ; 0.387740 -1.154743e-05 9.999779e-01 8.654755e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 205 217 - O_Lyso_24 N_Lyso_26 1 0.000000e+00 1.505783e-06 ; 0.327200 -1.505783e-06 9.993917e-01 6.053535e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 205 218 - O_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.170739e-06 ; 0.356192 -4.170739e-06 9.905152e-01 4.674764e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 205 219 - O_Lyso_24 CB_Lyso_26 1 4.978300e-04 8.847042e-07 ; 0.348032 7.003322e-02 9.902579e-01 2.536975e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 205 220 - O_Lyso_24 OG1_Lyso_26 1 1.475598e-04 4.454108e-08 ; 0.258999 1.222125e-01 7.914625e-01 7.350946e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 205 221 - O_Lyso_24 CG2_Lyso_26 1 3.950301e-04 5.444478e-07 ; 0.333596 7.165461e-02 6.508275e-01 1.615627e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 205 222 - O_Lyso_24 O_Lyso_26 1 0.000000e+00 7.544637e-06 ; 0.374228 -7.544637e-06 4.275250e-05 4.566037e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 205 224 - O_Lyso_24 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 232 - O_Lyso_24 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 236 - O_Lyso_24 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 244 - O_Lyso_24 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 248 - O_Lyso_24 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 258 - O_Lyso_24 CG_Lyso_32 1 2.922342e-03 2.149084e-05 ; 0.440982 9.934565e-02 9.282580e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 205 262 - O_Lyso_24 CD1_Lyso_32 1 2.871966e-03 9.599526e-06 ; 0.386674 2.148072e-01 8.764839e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 205 263 - O_Lyso_24 CD2_Lyso_32 1 1.441890e-03 4.035720e-06 ; 0.375403 1.287904e-01 1.645622e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 205 264 - O_Lyso_24 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 266 - O_Lyso_24 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 274 - O_Lyso_24 O_Lyso_34 1 4.995366e-03 3.433182e-05 ; 0.436035 1.817096e-01 4.605044e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 205 281 - O_Lyso_24 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 290 - O_Lyso_24 O_Lyso_36 1 0.000000e+00 4.179509e-06 ; 0.356255 -4.179509e-06 9.995000e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 205 296 - O_Lyso_24 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 303 - O_Lyso_24 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 309 - O_Lyso_24 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 317 - O_Lyso_24 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 322 - O_Lyso_24 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 325 - O_Lyso_24 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 330 - O_Lyso_24 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 335 - O_Lyso_24 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 344 - O_Lyso_24 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 350 - O_Lyso_24 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 356 - O_Lyso_24 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 357 - O_Lyso_24 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 359 - O_Lyso_24 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 367 - O_Lyso_24 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 372 - O_Lyso_24 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 373 - O_Lyso_24 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 375 - O_Lyso_24 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 384 - O_Lyso_24 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 389 - O_Lyso_24 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 397 - O_Lyso_24 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 401 - O_Lyso_24 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 412 - O_Lyso_24 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 417 - O_Lyso_24 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 420 - O_Lyso_24 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 427 - O_Lyso_24 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 432 - O_Lyso_24 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 435 - O_Lyso_24 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 439 - O_Lyso_24 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 446 - O_Lyso_24 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 454 - O_Lyso_24 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 461 - O_Lyso_24 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 470 - O_Lyso_24 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 475 - O_Lyso_24 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 476 - O_Lyso_24 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 478 - O_Lyso_24 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 484 - O_Lyso_24 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 485 - O_Lyso_24 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 487 - O_Lyso_24 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 492 - O_Lyso_24 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 498 - O_Lyso_24 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 499 - O_Lyso_24 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 501 - O_Lyso_24 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 510 - O_Lyso_24 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 518 - O_Lyso_24 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 529 - O_Lyso_24 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 534 - O_Lyso_24 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 537 - O_Lyso_24 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 543 - O_Lyso_24 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 546 - O_Lyso_24 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 551 - O_Lyso_24 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 552 - O_Lyso_24 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 554 - O_Lyso_24 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 561 - O_Lyso_24 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 566 - O_Lyso_24 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 567 - O_Lyso_24 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 569 - O_Lyso_24 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 574 - O_Lyso_24 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 579 - O_Lyso_24 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 586 - O_Lyso_24 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 597 - O_Lyso_24 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 601 - O_Lyso_24 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 609 - O_Lyso_24 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 617 - O_Lyso_24 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 628 - O_Lyso_24 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 633 - O_Lyso_24 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 636 - O_Lyso_24 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 641 - O_Lyso_24 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 650 - O_Lyso_24 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 658 - O_Lyso_24 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 667 - O_Lyso_24 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 674 - O_Lyso_24 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 681 - O_Lyso_24 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 693 - O_Lyso_24 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 698 - O_Lyso_24 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 699 - O_Lyso_24 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 701 - O_Lyso_24 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 707 - O_Lyso_24 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 715 - O_Lyso_24 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 720 - O_Lyso_24 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 721 - O_Lyso_24 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 723 - O_Lyso_24 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 728 - O_Lyso_24 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 735 - O_Lyso_24 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 746 - O_Lyso_24 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 757 - O_Lyso_24 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 762 - O_Lyso_24 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 767 - O_Lyso_24 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 772 - O_Lyso_24 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 780 - O_Lyso_24 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 785 - O_Lyso_24 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 788 - O_Lyso_24 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 796 - O_Lyso_24 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 803 - O_Lyso_24 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 814 - O_Lyso_24 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 820 - O_Lyso_24 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 823 - O_Lyso_24 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 831 - O_Lyso_24 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 835 - O_Lyso_24 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 841 - O_Lyso_24 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 842 - O_Lyso_24 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 844 - O_Lyso_24 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 851 - O_Lyso_24 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 855 - O_Lyso_24 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 862 - O_Lyso_24 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 867 - O_Lyso_24 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 871 - O_Lyso_24 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 882 - O_Lyso_24 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 889 - O_Lyso_24 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 894 - O_Lyso_24 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 897 - O_Lyso_24 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 903 - O_Lyso_24 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 911 - O_Lyso_24 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 922 - O_Lyso_24 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 930 - O_Lyso_24 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 938 - O_Lyso_24 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 944 - O_Lyso_24 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 947 - O_Lyso_24 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 953 - O_Lyso_24 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 956 - O_Lyso_24 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 965 - O_Lyso_24 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 976 - O_Lyso_24 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 990 - O_Lyso_24 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 995 - O_Lyso_24 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 996 - O_Lyso_24 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 998 - O_Lyso_24 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1004 - O_Lyso_24 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1005 - O_Lyso_24 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1007 - O_Lyso_24 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1012 - O_Lyso_24 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1017 - O_Lyso_24 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1024 - O_Lyso_24 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1029 - O_Lyso_24 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1032 - O_Lyso_24 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1040 - O_Lyso_24 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1045 - O_Lyso_24 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1054 - O_Lyso_24 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1060 - O_Lyso_24 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1071 - O_Lyso_24 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1085 - O_Lyso_24 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1097 - O_Lyso_24 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1102 - O_Lyso_24 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1105 - O_Lyso_24 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1111 - O_Lyso_24 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1114 - O_Lyso_24 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1121 - O_Lyso_24 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1128 - O_Lyso_24 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1133 - O_Lyso_24 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1136 - O_Lyso_24 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1147 - O_Lyso_24 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1152 - O_Lyso_24 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1161 - O_Lyso_24 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1172 - O_Lyso_24 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1179 - O_Lyso_24 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1187 - O_Lyso_24 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1194 - O_Lyso_24 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1201 - O_Lyso_24 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1206 - O_Lyso_24 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1217 - O_Lyso_24 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1224 - O_Lyso_24 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1228 - O_Lyso_24 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1235 - O_Lyso_24 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1249 - O_Lyso_24 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1254 - O_Lyso_24 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1255 - O_Lyso_24 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1257 - O_Lyso_24 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1262 - O_Lyso_24 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 205 1274 - O_Lyso_24 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1283 - O_Lyso_24 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 205 1284 - N_Lyso_25 CD1_Lyso_25 1 0.000000e+00 6.895603e-06 ; 0.371433 -6.895603e-06 1.000000e+00 8.442600e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 210 - N_Lyso_25 CD2_Lyso_25 1 0.000000e+00 6.895603e-06 ; 0.371433 -6.895603e-06 1.000000e+00 8.442600e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 211 - N_Lyso_25 CE1_Lyso_25 1 0.000000e+00 3.155005e-06 ; 0.348003 -3.155005e-06 3.241817e-01 2.670051e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 212 - N_Lyso_25 CE2_Lyso_25 1 0.000000e+00 3.155005e-06 ; 0.348003 -3.155005e-06 3.241817e-01 2.670051e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 213 - N_Lyso_25 CZ_Lyso_25 1 0.000000e+00 6.448962e-07 ; 0.304877 -6.448962e-07 1.964530e-03 2.299447e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 214 - N_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.529939e-05 ; 0.396938 -1.529939e-05 1.000000e+00 9.999934e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 219 - N_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.201056e-05 ; 0.389013 -1.201056e-05 8.400757e-01 2.946107e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 220 - N_Lyso_25 OG1_Lyso_26 1 1.089368e-03 2.955019e-06 ; 0.373449 1.003988e-01 2.175351e-01 3.087869e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 206 221 - N_Lyso_25 CG2_Lyso_26 1 1.677917e-03 9.754301e-06 ; 0.424037 7.215808e-02 3.485051e-01 8.567074e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 206 222 - N_Lyso_25 CG_Lyso_32 1 5.946379e-03 5.720180e-05 ; 0.461168 1.545381e-01 2.715000e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 262 - N_Lyso_25 CD1_Lyso_32 1 5.189944e-03 2.233165e-05 ; 0.403298 3.015397e-01 4.733715e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 206 263 - N_Lyso_25 CD2_Lyso_32 1 3.686544e-03 1.783923e-05 ; 0.411269 1.904595e-01 5.459177e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 206 264 - N_Lyso_25 CA_Lyso_33 1 0.000000e+00 1.346020e-05 ; 0.392724 -1.346020e-05 7.905000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 268 - N_Lyso_25 CB_Lyso_33 1 0.000000e+00 5.592916e-06 ; 0.365009 -5.592916e-06 4.280500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 206 269 - N_Lyso_25 CA_Lyso_34 1 9.332109e-03 9.193824e-05 ; 0.463005 2.368118e-01 1.344540e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 276 - N_Lyso_25 CB_Lyso_34 1 0.000000e+00 8.310748e-06 ; 0.377256 -8.310748e-06 7.076275e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 277 - N_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.019773e-06 ; 0.316744 -1.019773e-06 3.819750e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 206 278 - N_Lyso_25 CG2_Lyso_34 1 2.732093e-03 1.829173e-05 ; 0.434137 1.020179e-01 9.777682e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 206 279 - N_Lyso_25 C_Lyso_34 1 3.713929e-03 1.282309e-05 ; 0.388770 2.689147e-01 2.510054e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 280 - N_Lyso_25 O_Lyso_34 1 6.836216e-04 3.474673e-07 ; 0.282499 3.362464e-01 9.296098e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 206 281 - N_Lyso_25 N_Lyso_35 1 0.000000e+00 1.500928e-06 ; 0.327112 -1.500928e-06 1.192250e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 206 282 - N_Lyso_25 CA_Lyso_35 1 8.890669e-03 8.313131e-05 ; 0.458992 2.377082e-01 1.368182e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 283 - N_Lyso_25 C_Lyso_35 1 0.000000e+00 2.282332e-06 ; 0.338739 -2.282332e-06 4.516000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 289 - N_Lyso_25 N_Lyso_36 1 0.000000e+00 1.318503e-06 ; 0.323599 -1.318503e-06 4.729250e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 206 291 - N_Lyso_25 CA_Lyso_36 1 0.000000e+00 1.055362e-05 ; 0.384843 -1.055362e-05 9.991750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 292 - N_Lyso_25 C_Lyso_36 1 0.000000e+00 2.100895e-06 ; 0.336409 -2.100895e-06 1.000425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 206 295 - N_Lyso_25 O_Lyso_36 1 0.000000e+00 5.911596e-07 ; 0.302674 -5.911596e-07 2.905975e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 206 296 - N_Lyso_25 CA_Lyso_37 1 0.000000e+00 1.118612e-05 ; 0.386714 -1.118612e-05 5.753000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 206 298 - N_Lyso_25 CB_Lyso_37 1 0.000000e+00 4.842114e-06 ; 0.360650 -4.842114e-06 5.003500e-05 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 206 299 - N_Lyso_25 CB_Lyso_42 1 0.000000e+00 4.732211e-06 ; 0.359961 -4.732211e-06 1.112500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 206 333 - CA_Lyso_25 CE1_Lyso_25 1 0.000000e+00 1.545450e-05 ; 0.397272 -1.545450e-05 9.999936e-01 9.999987e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 212 - CA_Lyso_25 CE2_Lyso_25 1 0.000000e+00 1.545450e-05 ; 0.397272 -1.545450e-05 9.999936e-01 9.999987e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 213 - CA_Lyso_25 CZ_Lyso_25 1 0.000000e+00 1.386870e-05 ; 0.393704 -1.386870e-05 9.999985e-01 9.997381e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 214 - CA_Lyso_25 CB_Lyso_26 1 0.000000e+00 3.392212e-05 ; 0.424170 -3.392212e-05 1.000000e+00 9.999945e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 220 - CA_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.977273e-06 ; 0.334713 -1.977273e-06 9.774182e-01 7.543275e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 207 221 - CA_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.475426e-05 ; 0.395740 -1.475426e-05 8.860510e-01 7.174412e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 222 - CA_Lyso_25 C_Lyso_26 1 0.000000e+00 2.254776e-05 ; 0.409976 -2.254776e-05 9.999942e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 223 - CA_Lyso_25 O_Lyso_26 1 0.000000e+00 7.813555e-06 ; 0.375322 -7.813555e-06 9.970240e-01 7.822133e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 207 224 - CA_Lyso_25 N_Lyso_27 1 0.000000e+00 1.469250e-05 ; 0.395602 -1.469250e-05 5.412500e-06 4.880749e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 207 225 - CA_Lyso_25 CA_Lyso_32 1 3.663306e-02 1.011633e-03 ; 0.549783 3.316374e-01 8.499188e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 260 - CA_Lyso_25 CG_Lyso_32 1 3.176673e-02 8.751260e-04 ; 0.549562 2.882799e-01 3.657822e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 262 - CA_Lyso_25 CD1_Lyso_32 1 1.420390e-02 1.537730e-04 ; 0.470340 3.280010e-01 7.918953e-01 2.585025e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 263 - CA_Lyso_25 CD2_Lyso_32 1 1.085454e-02 1.277339e-04 ; 0.476924 2.305987e-01 1.191527e-01 2.501250e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 264 - CA_Lyso_25 C_Lyso_32 1 0.000000e+00 1.520050e-05 ; 0.396724 -1.520050e-05 4.529075e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 265 - CA_Lyso_25 N_Lyso_33 1 1.265325e-02 1.224462e-04 ; 0.461626 3.268879e-01 7.749405e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 207 267 - CA_Lyso_25 CA_Lyso_33 1 2.209538e-02 3.590053e-04 ; 0.503269 3.399711e-01 9.994377e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 268 - CA_Lyso_25 CB_Lyso_33 1 1.081097e-02 8.593999e-05 ; 0.446740 3.399962e-01 9.999263e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 207 269 - CA_Lyso_25 CG_Lyso_33 1 1.827855e-02 2.457631e-04 ; 0.487636 3.398652e-01 9.973813e-01 3.257000e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 270 - CA_Lyso_25 CD1_Lyso_33 1 1.396178e-02 1.455076e-04 ; 0.467366 3.349162e-01 9.058731e-01 5.436000e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 271 - CA_Lyso_25 CD2_Lyso_33 1 6.148237e-03 6.084385e-05 ; 0.463352 1.553190e-01 2.756543e-02 7.833750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 272 - CA_Lyso_25 C_Lyso_33 1 1.217451e-02 1.776823e-04 ; 0.494347 2.085446e-01 7.759907e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 273 - CA_Lyso_25 N_Lyso_34 1 1.037119e-02 8.446091e-05 ; 0.448543 3.183769e-01 6.567384e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 207 275 - CA_Lyso_25 CA_Lyso_34 1 2.748087e-02 5.620683e-04 ; 0.522950 3.359014e-01 9.233941e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 276 - CA_Lyso_25 CB_Lyso_34 1 3.392798e-02 9.726297e-04 ; 0.553220 2.958751e-01 4.239988e-01 2.501800e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 277 - CA_Lyso_25 OG1_Lyso_34 1 1.878409e-03 1.232636e-05 ; 0.432687 7.156253e-02 5.408037e-03 2.449550e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 207 278 - CA_Lyso_25 CG2_Lyso_34 1 1.713303e-02 2.301567e-04 ; 0.487564 3.188488e-01 6.627927e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 279 - CA_Lyso_25 C_Lyso_34 1 1.274239e-02 1.286234e-04 ; 0.464884 3.155887e-01 6.220797e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 280 - CA_Lyso_25 O_Lyso_34 1 3.100254e-03 7.094606e-06 ; 0.363013 3.386930e-01 9.749051e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 207 281 - CA_Lyso_25 N_Lyso_35 1 0.000000e+00 1.472110e-05 ; 0.395666 -1.472110e-05 2.630000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 207 282 - CA_Lyso_25 CA_Lyso_35 1 2.991348e-02 9.238057e-04 ; 0.560126 2.421549e-01 1.491751e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 283 - CA_Lyso_25 C_Lyso_35 1 0.000000e+00 2.440918e-05 ; 0.412695 -2.440918e-05 4.267500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 289 - CA_Lyso_25 N_Lyso_36 1 0.000000e+00 1.392150e-05 ; 0.393829 -1.392150e-05 5.285000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 207 291 - CA_Lyso_25 CA_Lyso_36 1 0.000000e+00 9.154560e-05 ; 0.460755 -9.154560e-05 9.780250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 292 - CA_Lyso_25 C_Lyso_36 1 0.000000e+00 1.837001e-05 ; 0.403035 -1.837001e-05 9.093750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 207 295 - CA_Lyso_25 O_Lyso_36 1 0.000000e+00 4.818732e-06 ; 0.360505 -4.818732e-06 4.664600e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 207 296 - CA_Lyso_25 CA_Lyso_37 1 0.000000e+00 8.410838e-05 ; 0.457513 -8.410838e-05 2.070600e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 298 - CA_Lyso_25 CB_Lyso_37 1 0.000000e+00 4.190709e-05 ; 0.431709 -4.190709e-05 5.000750e-05 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 207 299 - CA_Lyso_25 CA_Lyso_39 1 0.000000e+00 7.706644e-05 ; 0.454191 -7.706644e-05 4.212400e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 311 - CA_Lyso_25 CG_Lyso_39 1 0.000000e+00 9.901258e-05 ; 0.463775 -9.901258e-05 4.605750e-05 2.501825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 313 - CA_Lyso_25 CD1_Lyso_39 1 8.588276e-03 1.661624e-04 ; 0.518129 1.109735e-01 1.163767e-02 2.500300e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 314 - CA_Lyso_25 CD2_Lyso_39 1 0.000000e+00 2.453217e-05 ; 0.412868 -2.453217e-05 1.078002e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 315 - CA_Lyso_25 CA_Lyso_42 1 3.844579e-02 1.164690e-03 ; 0.558333 3.172688e-01 6.427392e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 207 332 - CA_Lyso_25 CB_Lyso_42 1 1.168258e-02 1.003901e-04 ; 0.452577 3.398806e-01 9.976810e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 207 333 - CB_Lyso_25 CZ_Lyso_25 1 0.000000e+00 6.892898e-06 ; 0.371421 -6.892898e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 214 - CB_Lyso_25 CA_Lyso_26 1 0.000000e+00 4.024826e-05 ; 0.430258 -4.024826e-05 9.999965e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 219 - CB_Lyso_25 CB_Lyso_26 1 0.000000e+00 5.104481e-05 ; 0.438863 -5.104481e-05 9.808417e-01 8.837339e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 220 - CB_Lyso_25 OG1_Lyso_26 1 0.000000e+00 3.082166e-06 ; 0.347327 -3.082166e-06 7.238500e-05 5.057372e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 208 221 - CB_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.897616e-04 ; 0.489610 -1.897616e-04 5.790110e-03 1.207232e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 222 - CB_Lyso_25 C_Lyso_26 1 0.000000e+00 3.446231e-05 ; 0.424729 -3.446231e-05 2.739144e-01 6.917568e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 223 - CB_Lyso_25 O_Lyso_26 1 0.000000e+00 2.406006e-05 ; 0.412200 -2.406006e-05 2.822289e-02 3.287640e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 208 224 - CB_Lyso_25 CA_Lyso_32 1 0.000000e+00 3.794259e-05 ; 0.428148 -3.794259e-05 3.762975e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 260 - CB_Lyso_25 CG_Lyso_32 1 0.000000e+00 3.633695e-05 ; 0.426608 -3.633695e-05 5.253475e-04 1.709825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 262 - CB_Lyso_25 CD1_Lyso_32 1 6.071061e-03 8.323383e-05 ; 0.489222 1.107055e-01 1.157719e-02 6.581225e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 263 - CB_Lyso_25 N_Lyso_33 1 5.739778e-03 4.382295e-05 ; 0.443746 1.879441e-01 5.198575e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 267 - CB_Lyso_25 CA_Lyso_33 1 1.689796e-02 2.106091e-04 ; 0.481512 3.389466e-01 9.797245e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 268 - CB_Lyso_25 CB_Lyso_33 1 5.460753e-03 2.192767e-05 ; 0.398679 3.399794e-01 9.996000e-01 3.150650e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 208 269 - CB_Lyso_25 CG_Lyso_33 1 1.190750e-02 1.044488e-04 ; 0.454130 3.393736e-01 9.878925e-01 9.484425e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 270 - CB_Lyso_25 CD1_Lyso_33 1 6.654962e-03 3.294290e-05 ; 0.412828 3.361007e-01 9.269798e-01 1.050130e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 271 - CB_Lyso_25 CD2_Lyso_33 1 3.811182e-03 2.353349e-05 ; 0.428323 1.543025e-01 2.702594e-02 5.002150e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 272 - CB_Lyso_25 C_Lyso_33 1 8.830602e-03 8.415245e-05 ; 0.460447 2.316615e-01 1.216407e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 273 - CB_Lyso_25 N_Lyso_34 1 6.235603e-03 3.124502e-05 ; 0.413667 3.111115e-01 5.702114e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 275 - CB_Lyso_25 CA_Lyso_34 1 1.730363e-02 2.248824e-04 ; 0.484882 3.328582e-01 8.703363e-01 1.072575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 276 - CB_Lyso_25 CB_Lyso_34 1 1.942064e-02 2.909255e-04 ; 0.496501 3.241047e-01 7.341140e-01 5.766325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 277 - CB_Lyso_25 OG1_Lyso_34 1 6.233448e-04 1.002670e-06 ; 0.342298 9.688106e-02 8.848205e-03 2.500250e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 208 278 - CB_Lyso_25 CG2_Lyso_34 1 5.297168e-03 2.081602e-05 ; 0.397246 3.369999e-01 9.433316e-01 2.500550e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 279 - CB_Lyso_25 C_Lyso_34 1 8.788464e-03 6.478464e-05 ; 0.441157 2.980532e-01 4.423426e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 280 - CB_Lyso_25 O_Lyso_34 1 2.488037e-03 4.664616e-06 ; 0.351150 3.317706e-01 8.521234e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 208 281 - CB_Lyso_25 CA_Lyso_35 1 1.079188e-02 2.583338e-04 ; 0.536843 1.127075e-01 1.203676e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 283 - CB_Lyso_25 CA_Lyso_36 1 0.000000e+00 4.316463e-05 ; 0.432774 -4.316463e-05 1.271225e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 292 - CB_Lyso_25 OG_Lyso_36 1 0.000000e+00 4.836503e-06 ; 0.360615 -4.836503e-06 1.025500e-05 2.501525e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 208 294 - CB_Lyso_25 C_Lyso_36 1 0.000000e+00 8.414722e-06 ; 0.377648 -8.414722e-06 1.532650e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 295 - CB_Lyso_25 O_Lyso_36 1 1.901316e-03 5.689915e-06 ; 0.379614 1.588338e-01 2.951531e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 208 296 - CB_Lyso_25 N_Lyso_37 1 0.000000e+00 6.592230e-06 ; 0.370043 -6.592230e-06 7.095000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 297 - CB_Lyso_25 CA_Lyso_37 1 0.000000e+00 3.257181e-05 ; 0.422737 -3.257181e-05 1.148857e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 298 - CB_Lyso_25 CB_Lyso_37 1 0.000000e+00 2.033614e-05 ; 0.406464 -2.033614e-05 5.003250e-05 1.426750e-05 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 208 299 - CB_Lyso_25 C_Lyso_37 1 0.000000e+00 9.906772e-06 ; 0.382820 -9.906772e-06 3.229000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 302 - CB_Lyso_25 O_Lyso_37 1 0.000000e+00 3.019687e-06 ; 0.346734 -3.019687e-06 4.994000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 208 303 - CB_Lyso_25 N_Lyso_38 1 0.000000e+00 6.688223e-06 ; 0.370489 -6.688223e-06 5.970000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 304 - CB_Lyso_25 CA_Lyso_38 1 0.000000e+00 3.708853e-05 ; 0.427336 -3.708853e-05 4.493800e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 305 - CB_Lyso_25 O_Lyso_38 1 1.892241e-03 1.006494e-05 ; 0.417804 8.893685e-02 7.581692e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 208 309 - CB_Lyso_25 N_Lyso_39 1 0.000000e+00 4.966905e-06 ; 0.361416 -4.966905e-06 1.319650e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 310 - CB_Lyso_25 CA_Lyso_39 1 2.219175e-02 4.274247e-04 ; 0.517740 2.880471e-01 3.641302e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 311 - CB_Lyso_25 CG_Lyso_39 1 1.350265e-02 2.900095e-04 ; 0.527229 1.571685e-01 2.857486e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 313 - CB_Lyso_25 CD1_Lyso_39 1 1.095688e-02 1.030049e-04 ; 0.459404 2.913774e-01 3.884914e-01 2.497100e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 314 - CB_Lyso_25 CD2_Lyso_39 1 4.068061e-03 3.226183e-05 ; 0.446564 1.282407e-01 1.628127e-02 3.192500e-05 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 315 - CB_Lyso_25 N_Lyso_42 1 0.000000e+00 4.018777e-06 ; 0.355092 -4.018777e-06 7.261400e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 208 331 - CB_Lyso_25 CA_Lyso_42 1 1.004460e-02 7.418710e-05 ; 0.441299 3.399986e-01 9.999719e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 208 332 - CB_Lyso_25 CB_Lyso_42 1 1.408342e-03 1.458401e-06 ; 0.318074 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 208 333 - CB_Lyso_25 C_Lyso_42 1 0.000000e+00 7.347182e-06 ; 0.373402 -7.347182e-06 4.670675e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 208 334 - CG_Lyso_25 OH_Lyso_25 1 0.000000e+00 1.312377e-06 ; 0.323473 -1.312377e-06 9.999982e-01 1.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 209 215 - CG_Lyso_25 O_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.533295e-01 6.914001e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 209 217 - CG_Lyso_25 N_Lyso_26 1 0.000000e+00 2.780117e-05 ; 0.417195 -2.780117e-05 8.645712e-01 8.038688e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 218 - CG_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 8.282597e-03 4.370680e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 219 - CG_Lyso_25 CA_Lyso_33 1 0.000000e+00 2.748719e-05 ; 0.416800 -2.748719e-05 8.975000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 268 - CG_Lyso_25 CB_Lyso_33 1 6.225204e-03 6.313055e-05 ; 0.465244 1.534644e-01 2.658903e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 209 269 - CG_Lyso_25 CD1_Lyso_33 1 4.381847e-03 3.890496e-05 ; 0.455049 1.233813e-01 1.481325e-02 9.277175e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 271 - CG_Lyso_25 CD2_Lyso_33 1 0.000000e+00 5.771240e-06 ; 0.365965 -5.771240e-06 3.117000e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 272 - CG_Lyso_25 N_Lyso_34 1 0.000000e+00 3.052994e-06 ; 0.347051 -3.052994e-06 1.540000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 275 - CG_Lyso_25 CB_Lyso_34 1 5.441591e-03 8.001230e-05 ; 0.494962 9.251987e-02 8.128770e-03 4.999525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 277 - CG_Lyso_25 CG2_Lyso_34 1 7.141329e-03 4.369918e-05 ; 0.427677 2.917593e-01 3.913872e-01 2.452050e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 279 - CG_Lyso_25 C_Lyso_34 1 0.000000e+00 3.360185e-06 ; 0.349835 -3.360185e-06 1.937050e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 209 280 - CG_Lyso_25 O_Lyso_34 1 2.468347e-03 7.654880e-06 ; 0.381876 1.989820e-01 6.443179e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 209 281 - CG_Lyso_25 CA_Lyso_36 1 0.000000e+00 2.352385e-05 ; 0.411427 -2.352385e-05 6.682500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 292 - CG_Lyso_25 C_Lyso_36 1 0.000000e+00 3.891486e-06 ; 0.354141 -3.891486e-06 5.012750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 209 295 - CG_Lyso_25 O_Lyso_36 1 2.235883e-03 6.731099e-06 ; 0.379991 1.856744e-01 4.974128e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 209 296 - CG_Lyso_25 N_Lyso_37 1 0.000000e+00 2.352462e-06 ; 0.339594 -2.352462e-06 3.320750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 297 - CG_Lyso_25 CA_Lyso_37 1 3.729202e-03 4.017403e-05 ; 0.469954 8.654190e-02 7.236702e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 298 - CG_Lyso_25 CB_Lyso_37 1 0.000000e+00 8.255876e-06 ; 0.377048 -8.255876e-06 5.549000e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 209 299 - CG_Lyso_25 C_Lyso_37 1 0.000000e+00 3.861802e-06 ; 0.353915 -3.861802e-06 5.406000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 209 302 - CG_Lyso_25 O_Lyso_37 1 0.000000e+00 1.222060e-06 ; 0.321557 -1.222060e-06 5.711750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 209 303 - CG_Lyso_25 N_Lyso_38 1 0.000000e+00 2.071935e-06 ; 0.336020 -2.071935e-06 1.135850e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 304 - CG_Lyso_25 CA_Lyso_38 1 5.750574e-03 7.978708e-05 ; 0.490197 1.036167e-01 1.008644e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 305 - CG_Lyso_25 C_Lyso_38 1 4.601758e-03 2.711615e-05 ; 0.424995 1.952358e-01 5.990503e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 209 308 - CG_Lyso_25 O_Lyso_38 1 2.533561e-03 8.560723e-06 ; 0.387373 1.874529e-01 5.149160e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 209 309 - CG_Lyso_25 N_Lyso_39 1 2.256323e-03 1.006013e-05 ; 0.405696 1.265141e-01 1.574371e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 310 - CG_Lyso_25 CA_Lyso_39 1 1.071017e-02 8.571695e-05 ; 0.447245 3.345541e-01 8.995172e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 311 - CG_Lyso_25 CB_Lyso_39 1 8.453978e-03 7.399774e-05 ; 0.453969 2.414592e-01 1.471706e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 209 312 - CG_Lyso_25 CG_Lyso_39 1 1.256153e-02 1.438132e-04 ; 0.474744 2.743002e-01 2.787172e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 313 - CG_Lyso_25 CD1_Lyso_39 1 4.761368e-03 1.725921e-05 ; 0.391936 3.283844e-01 7.978215e-01 2.497325e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 314 - CG_Lyso_25 CD2_Lyso_39 1 1.673595e-03 4.356212e-06 ; 0.370888 1.607430e-01 3.063164e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 315 - CG_Lyso_25 C_Lyso_39 1 0.000000e+00 4.440041e-06 ; 0.358054 -4.440041e-06 1.241500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 209 316 - CG_Lyso_25 N_Lyso_42 1 0.000000e+00 3.450164e-06 ; 0.350607 -3.450164e-06 2.700000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 209 331 - CG_Lyso_25 CA_Lyso_42 1 1.263033e-02 1.190397e-04 ; 0.459600 3.350250e-01 9.077920e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 209 332 - CG_Lyso_25 CB_Lyso_42 1 1.660666e-03 2.027816e-06 ; 0.326932 3.399977e-01 9.999557e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 209 333 - CD1_Lyso_25 C_Lyso_25 1 0.000000e+00 4.751714e-05 ; 0.436252 -4.751714e-05 7.528132e-01 8.944904e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 216 - CD1_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.125505e-01 3.425578e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 218 - CD1_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.106267e-03 2.649402e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 219 - CD1_Lyso_25 O_Lyso_26 1 0.000000e+00 3.265965e-06 ; 0.349007 -3.265965e-06 7.775000e-07 1.191593e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 224 - CD1_Lyso_25 CB_Lyso_33 1 0.000000e+00 9.082035e-06 ; 0.380057 -9.082035e-06 7.637250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 210 269 - CD1_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.463045e-05 ; 0.413006 -2.463045e-05 3.815000e-06 3.749950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 270 - CD1_Lyso_25 CD1_Lyso_33 1 0.000000e+00 5.556064e-06 ; 0.364808 -5.556064e-06 4.211775e-04 7.804725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 271 - CD1_Lyso_25 CD2_Lyso_33 1 0.000000e+00 7.709475e-06 ; 0.374903 -7.709475e-06 2.071000e-05 1.249850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 272 - CD1_Lyso_25 N_Lyso_34 1 0.000000e+00 2.469526e-06 ; 0.340971 -2.469526e-06 1.987750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 275 - CD1_Lyso_25 CA_Lyso_34 1 8.762443e-03 1.194111e-04 ; 0.488731 1.607481e-01 3.063472e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 276 - CD1_Lyso_25 CB_Lyso_34 1 1.100661e-02 1.370205e-04 ; 0.481418 2.210354e-01 9.893301e-02 4.592750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 277 - CD1_Lyso_25 CG2_Lyso_34 1 3.374624e-03 9.911582e-06 ; 0.378431 2.872420e-01 3.584736e-01 1.696000e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 279 - CD1_Lyso_25 C_Lyso_34 1 2.773067e-03 1.708464e-05 ; 0.428161 1.125265e-01 1.199448e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 280 - CD1_Lyso_25 O_Lyso_34 1 1.845619e-03 3.964573e-06 ; 0.359205 2.147967e-01 8.763059e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 281 - CD1_Lyso_25 C_Lyso_35 1 0.000000e+00 3.709048e-06 ; 0.352727 -3.709048e-06 7.973750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 289 - CD1_Lyso_25 N_Lyso_36 1 0.000000e+00 3.489233e-06 ; 0.350936 -3.489233e-06 2.275000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 291 - CD1_Lyso_25 CA_Lyso_36 1 1.153581e-02 1.612263e-04 ; 0.490793 2.063481e-01 7.435435e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 292 - CD1_Lyso_25 CB_Lyso_36 1 0.000000e+00 6.349766e-06 ; 0.368890 -6.349766e-06 1.322902e-03 2.078900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 210 293 - CD1_Lyso_25 OG_Lyso_36 1 0.000000e+00 1.699989e-06 ; 0.330525 -1.699989e-06 5.316250e-05 2.500875e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 210 294 - CD1_Lyso_25 C_Lyso_36 1 5.406992e-03 2.704304e-05 ; 0.413539 2.702688e-01 2.577025e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 295 - CD1_Lyso_25 O_Lyso_36 1 9.825070e-04 8.006498e-07 ; 0.305622 3.014177e-01 4.722495e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 296 - CD1_Lyso_25 N_Lyso_37 1 0.000000e+00 1.857388e-06 ; 0.332973 -1.857388e-06 2.909300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 297 - CD1_Lyso_25 CA_Lyso_37 1 9.196756e-03 7.054989e-05 ; 0.444096 2.997181e-01 4.568974e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 298 - CD1_Lyso_25 CB_Lyso_37 1 0.000000e+00 6.122530e-06 ; 0.367771 -6.122530e-06 6.981100e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 210 299 - CD1_Lyso_25 C_Lyso_37 1 5.330345e-03 2.479498e-05 ; 0.408571 2.864751e-01 3.531678e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 302 - CD1_Lyso_25 O_Lyso_37 1 2.192311e-03 5.080816e-06 ; 0.363780 2.364889e-01 1.336123e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 303 - CD1_Lyso_25 N_Lyso_38 1 2.902934e-03 8.739003e-06 ; 0.379989 2.410751e-01 1.460755e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 304 - CD1_Lyso_25 CA_Lyso_38 1 9.101915e-03 6.931961e-05 ; 0.443562 2.987786e-01 4.486259e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 305 - CD1_Lyso_25 CB_Lyso_38 1 0.000000e+00 1.057127e-05 ; 0.384896 -1.057127e-05 1.613750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 210 306 - CD1_Lyso_25 C_Lyso_38 1 2.644625e-03 5.767008e-06 ; 0.360107 3.031918e-01 4.888260e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 308 - CD1_Lyso_25 O_Lyso_38 1 1.362631e-03 1.539261e-06 ; 0.322717 3.015673e-01 4.736251e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 309 - CD1_Lyso_25 N_Lyso_39 1 2.852100e-03 7.022251e-06 ; 0.367467 2.895964e-01 3.752674e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 310 - CD1_Lyso_25 CA_Lyso_39 1 5.033603e-03 1.895963e-05 ; 0.394450 3.340936e-01 8.914973e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 311 - CD1_Lyso_25 CB_Lyso_39 1 7.641385e-03 4.911014e-05 ; 0.431188 2.972439e-01 4.354356e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 210 312 - CD1_Lyso_25 CG_Lyso_39 1 1.120992e-02 1.015309e-04 ; 0.456562 3.094187e-01 5.517471e-01 1.250825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 313 - CD1_Lyso_25 CD1_Lyso_39 1 2.942855e-03 6.567001e-06 ; 0.361493 3.296937e-01 8.183944e-01 2.499400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 314 - CD1_Lyso_25 CD2_Lyso_39 1 1.289746e-03 2.374820e-06 ; 0.350096 1.751128e-01 4.050645e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 315 - CD1_Lyso_25 C_Lyso_39 1 1.893108e-03 1.265620e-05 ; 0.434032 7.079250e-02 5.327662e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 210 316 - CD1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.358013e-06 ; 0.324396 -1.358013e-06 1.926250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 210 317 - CD1_Lyso_25 N_Lyso_42 1 2.172213e-03 1.083149e-05 ; 0.413331 1.089072e-01 1.117934e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 210 331 - CD1_Lyso_25 CA_Lyso_42 1 9.192502e-03 6.932304e-05 ; 0.442834 3.047403e-01 5.037685e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 210 332 - CD1_Lyso_25 CB_Lyso_42 1 1.668592e-03 2.058169e-06 ; 0.327483 3.381889e-01 9.653954e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 210 333 - CD2_Lyso_25 C_Lyso_25 1 0.000000e+00 4.751714e-05 ; 0.436252 -4.751714e-05 7.528132e-01 8.944904e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 216 - CD2_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.125505e-01 3.425578e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 218 - CD2_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.106267e-03 2.649402e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 219 - CD2_Lyso_25 O_Lyso_26 1 0.000000e+00 3.265965e-06 ; 0.349007 -3.265965e-06 7.775000e-07 1.191593e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 224 - CD2_Lyso_25 CB_Lyso_33 1 0.000000e+00 9.082035e-06 ; 0.380057 -9.082035e-06 7.637250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 211 269 - CD2_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.463045e-05 ; 0.413006 -2.463045e-05 3.815000e-06 3.749950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 270 - CD2_Lyso_25 CD1_Lyso_33 1 0.000000e+00 5.556064e-06 ; 0.364808 -5.556064e-06 4.211775e-04 7.804725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 271 - CD2_Lyso_25 CD2_Lyso_33 1 0.000000e+00 7.709475e-06 ; 0.374903 -7.709475e-06 2.071000e-05 1.249850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 272 - CD2_Lyso_25 N_Lyso_34 1 0.000000e+00 2.469526e-06 ; 0.340971 -2.469526e-06 1.987750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 275 - CD2_Lyso_25 CA_Lyso_34 1 8.762443e-03 1.194111e-04 ; 0.488731 1.607481e-01 3.063472e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 276 - CD2_Lyso_25 CB_Lyso_34 1 1.100661e-02 1.370205e-04 ; 0.481418 2.210354e-01 9.893301e-02 4.592750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 277 - CD2_Lyso_25 CG2_Lyso_34 1 3.374624e-03 9.911582e-06 ; 0.378431 2.872420e-01 3.584736e-01 1.696000e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 279 - CD2_Lyso_25 C_Lyso_34 1 2.773067e-03 1.708464e-05 ; 0.428161 1.125265e-01 1.199448e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 280 - CD2_Lyso_25 O_Lyso_34 1 1.845619e-03 3.964573e-06 ; 0.359205 2.147967e-01 8.763059e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 281 - CD2_Lyso_25 C_Lyso_35 1 0.000000e+00 3.709048e-06 ; 0.352727 -3.709048e-06 7.973750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 289 - CD2_Lyso_25 N_Lyso_36 1 0.000000e+00 3.489233e-06 ; 0.350936 -3.489233e-06 2.275000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 291 - CD2_Lyso_25 CA_Lyso_36 1 1.153581e-02 1.612263e-04 ; 0.490793 2.063481e-01 7.435435e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 292 - CD2_Lyso_25 CB_Lyso_36 1 0.000000e+00 6.349766e-06 ; 0.368890 -6.349766e-06 1.322902e-03 2.078900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 211 293 - CD2_Lyso_25 OG_Lyso_36 1 0.000000e+00 1.699989e-06 ; 0.330525 -1.699989e-06 5.316250e-05 2.500875e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 211 294 - CD2_Lyso_25 C_Lyso_36 1 5.406992e-03 2.704304e-05 ; 0.413539 2.702688e-01 2.577025e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 295 - CD2_Lyso_25 O_Lyso_36 1 9.825070e-04 8.006498e-07 ; 0.305622 3.014177e-01 4.722495e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 296 - CD2_Lyso_25 N_Lyso_37 1 0.000000e+00 1.857388e-06 ; 0.332973 -1.857388e-06 2.909300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 297 - CD2_Lyso_25 CA_Lyso_37 1 9.196756e-03 7.054989e-05 ; 0.444096 2.997181e-01 4.568974e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 298 - CD2_Lyso_25 CB_Lyso_37 1 0.000000e+00 6.122530e-06 ; 0.367771 -6.122530e-06 6.981100e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 211 299 - CD2_Lyso_25 C_Lyso_37 1 5.330345e-03 2.479498e-05 ; 0.408571 2.864751e-01 3.531678e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 302 - CD2_Lyso_25 O_Lyso_37 1 2.192311e-03 5.080816e-06 ; 0.363780 2.364889e-01 1.336123e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 303 - CD2_Lyso_25 N_Lyso_38 1 2.902934e-03 8.739003e-06 ; 0.379989 2.410751e-01 1.460755e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 304 - CD2_Lyso_25 CA_Lyso_38 1 9.101915e-03 6.931961e-05 ; 0.443562 2.987786e-01 4.486259e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 305 - CD2_Lyso_25 CB_Lyso_38 1 0.000000e+00 1.057127e-05 ; 0.384896 -1.057127e-05 1.613750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 211 306 - CD2_Lyso_25 C_Lyso_38 1 2.644625e-03 5.767008e-06 ; 0.360107 3.031918e-01 4.888260e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 308 - CD2_Lyso_25 O_Lyso_38 1 1.362631e-03 1.539261e-06 ; 0.322717 3.015673e-01 4.736251e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 309 - CD2_Lyso_25 N_Lyso_39 1 2.852100e-03 7.022251e-06 ; 0.367467 2.895964e-01 3.752674e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 310 - CD2_Lyso_25 CA_Lyso_39 1 5.033603e-03 1.895963e-05 ; 0.394450 3.340936e-01 8.914973e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 311 - CD2_Lyso_25 CB_Lyso_39 1 7.641385e-03 4.911014e-05 ; 0.431188 2.972439e-01 4.354356e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 211 312 - CD2_Lyso_25 CG_Lyso_39 1 1.120992e-02 1.015309e-04 ; 0.456562 3.094187e-01 5.517471e-01 1.250825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 313 - CD2_Lyso_25 CD1_Lyso_39 1 2.942855e-03 6.567001e-06 ; 0.361493 3.296937e-01 8.183944e-01 2.499400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 314 - CD2_Lyso_25 CD2_Lyso_39 1 1.289746e-03 2.374820e-06 ; 0.350096 1.751128e-01 4.050645e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 315 - CD2_Lyso_25 C_Lyso_39 1 1.893108e-03 1.265620e-05 ; 0.434032 7.079250e-02 5.327662e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 211 316 - CD2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.358013e-06 ; 0.324396 -1.358013e-06 1.926250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 211 317 - CD2_Lyso_25 N_Lyso_42 1 2.172213e-03 1.083149e-05 ; 0.413331 1.089072e-01 1.117934e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 211 331 - CD2_Lyso_25 CA_Lyso_42 1 9.192502e-03 6.932304e-05 ; 0.442834 3.047403e-01 5.037685e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 211 332 - CD2_Lyso_25 CB_Lyso_42 1 1.668592e-03 2.058169e-06 ; 0.327483 3.381889e-01 9.653954e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 211 333 - CE1_Lyso_25 CA_Lyso_34 1 0.000000e+00 3.063172e-05 ; 0.420579 -3.063172e-05 1.825000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 276 - CE1_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.641148e-05 ; 0.399266 -1.641148e-05 2.452475e-04 2.753125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 277 - CE1_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.288644e-06 ; 0.322982 -1.288644e-06 5.752775e-04 2.501800e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 212 278 - CE1_Lyso_25 CG2_Lyso_34 1 5.790371e-03 4.056927e-05 ; 0.437437 2.066120e-01 7.473700e-02 2.982250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 212 279 - CE1_Lyso_25 O_Lyso_34 1 0.000000e+00 1.245643e-06 ; 0.322069 -1.245643e-06 4.730250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 212 281 - CE1_Lyso_25 CA_Lyso_35 1 0.000000e+00 2.674818e-05 ; 0.415854 -2.674818e-05 1.305000e-06 1.241025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 283 - CE1_Lyso_25 CA_Lyso_36 1 1.065942e-02 1.534110e-04 ; 0.493197 1.851615e-01 4.924761e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 292 - CE1_Lyso_25 CB_Lyso_36 1 0.000000e+00 7.111041e-06 ; 0.372387 -7.111041e-06 5.976225e-04 1.248950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 212 293 - CE1_Lyso_25 OG_Lyso_36 1 0.000000e+00 1.830479e-06 ; 0.332568 -1.830479e-06 2.497500e-05 1.372000e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 212 294 - CE1_Lyso_25 C_Lyso_36 1 4.117958e-03 1.629438e-05 ; 0.397703 2.601752e-01 2.117766e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 212 295 - CE1_Lyso_25 O_Lyso_36 1 8.495016e-04 6.239399e-07 ; 0.300375 2.891516e-01 3.720356e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 212 296 - CE1_Lyso_25 N_Lyso_37 1 3.495299e-03 1.698228e-05 ; 0.411546 1.798510e-01 4.441583e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 212 297 - CE1_Lyso_25 CA_Lyso_37 1 4.118929e-03 1.397548e-05 ; 0.387642 3.034883e-01 4.916521e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 298 - CE1_Lyso_25 CB_Lyso_37 1 4.741286e-03 3.921695e-05 ; 0.449707 1.433040e-01 2.182219e-02 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 212 299 - CE1_Lyso_25 CG_Lyso_37 1 0.000000e+00 1.014770e-05 ; 0.383587 -1.014770e-05 5.875000e-06 1.250300e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 212 300 - CE1_Lyso_25 C_Lyso_37 1 1.718247e-03 2.440170e-06 ; 0.335266 3.024760e-01 4.820690e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 212 302 - CE1_Lyso_25 O_Lyso_37 1 7.648724e-04 5.038192e-07 ; 0.294972 2.902975e-01 3.804179e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 212 303 - CE1_Lyso_25 N_Lyso_38 1 2.219047e-03 4.179216e-06 ; 0.351416 2.945629e-01 4.133166e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 212 304 - CE1_Lyso_25 CA_Lyso_38 1 4.108206e-03 1.385320e-05 ; 0.387242 3.045749e-01 5.021511e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 305 - CE1_Lyso_25 C_Lyso_38 1 1.242811e-03 1.262654e-06 ; 0.317064 3.058200e-01 5.144566e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 212 308 - CE1_Lyso_25 O_Lyso_38 1 1.018471e-03 8.602675e-07 ; 0.307454 3.014418e-01 4.724706e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 212 309 - CE1_Lyso_25 N_Lyso_39 1 1.158220e-03 1.080312e-06 ; 0.312579 3.104364e-01 5.627749e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 212 310 - CE1_Lyso_25 CA_Lyso_39 1 2.435313e-03 4.372171e-06 ; 0.348624 3.391193e-01 9.830203e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 311 - CE1_Lyso_25 CB_Lyso_39 1 3.773138e-03 1.056503e-05 ; 0.375429 3.368795e-01 9.411247e-01 5.695000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 212 312 - CE1_Lyso_25 CG_Lyso_39 1 6.295275e-03 2.946211e-05 ; 0.408986 3.362835e-01 9.302810e-01 1.250475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 313 - CE1_Lyso_25 CD1_Lyso_39 1 1.805326e-03 2.423622e-06 ; 0.332138 3.361912e-01 9.286129e-01 2.499625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 212 314 - CE1_Lyso_25 CD2_Lyso_39 1 1.684153e-03 2.738334e-06 ; 0.342913 2.589504e-01 2.067924e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 212 315 - CE1_Lyso_25 C_Lyso_39 1 4.989719e-03 3.218969e-05 ; 0.431460 1.933639e-01 5.776371e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 212 316 - CE1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.356256e-06 ; 0.324361 -1.356256e-06 1.953500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 212 317 - CE1_Lyso_25 N_Lyso_42 1 0.000000e+00 1.855223e-06 ; 0.332940 -1.855223e-06 2.937050e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 212 331 - CE1_Lyso_25 CA_Lyso_42 1 1.190837e-02 1.456110e-04 ; 0.479981 2.434726e-01 1.530468e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 212 332 - CE1_Lyso_25 CB_Lyso_42 1 4.210548e-03 1.403156e-05 ; 0.386481 3.158721e-01 6.255173e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 212 333 - CE2_Lyso_25 CA_Lyso_34 1 0.000000e+00 3.063172e-05 ; 0.420579 -3.063172e-05 1.825000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 276 - CE2_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.641148e-05 ; 0.399266 -1.641148e-05 2.452475e-04 2.753125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 277 - CE2_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.288644e-06 ; 0.322982 -1.288644e-06 5.752775e-04 2.501800e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 213 278 - CE2_Lyso_25 CG2_Lyso_34 1 5.790371e-03 4.056927e-05 ; 0.437437 2.066120e-01 7.473700e-02 2.982250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 213 279 - CE2_Lyso_25 O_Lyso_34 1 0.000000e+00 1.245643e-06 ; 0.322069 -1.245643e-06 4.730250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 213 281 - CE2_Lyso_25 CA_Lyso_35 1 0.000000e+00 2.674818e-05 ; 0.415854 -2.674818e-05 1.305000e-06 1.241025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 283 - CE2_Lyso_25 CA_Lyso_36 1 1.065942e-02 1.534110e-04 ; 0.493197 1.851615e-01 4.924761e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 292 - CE2_Lyso_25 CB_Lyso_36 1 0.000000e+00 7.111041e-06 ; 0.372387 -7.111041e-06 5.976225e-04 1.248950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 213 293 - CE2_Lyso_25 OG_Lyso_36 1 0.000000e+00 1.830479e-06 ; 0.332568 -1.830479e-06 2.497500e-05 1.372000e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 213 294 - CE2_Lyso_25 C_Lyso_36 1 4.117958e-03 1.629438e-05 ; 0.397703 2.601752e-01 2.117766e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 213 295 - CE2_Lyso_25 O_Lyso_36 1 8.495016e-04 6.239399e-07 ; 0.300375 2.891516e-01 3.720356e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 213 296 - CE2_Lyso_25 N_Lyso_37 1 3.495299e-03 1.698228e-05 ; 0.411546 1.798510e-01 4.441583e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 213 297 - CE2_Lyso_25 CA_Lyso_37 1 4.118929e-03 1.397548e-05 ; 0.387642 3.034883e-01 4.916521e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 298 - CE2_Lyso_25 CB_Lyso_37 1 4.741286e-03 3.921695e-05 ; 0.449707 1.433040e-01 2.182219e-02 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 213 299 - CE2_Lyso_25 CG_Lyso_37 1 0.000000e+00 1.014770e-05 ; 0.383587 -1.014770e-05 5.875000e-06 1.250300e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 213 300 - CE2_Lyso_25 C_Lyso_37 1 1.718247e-03 2.440170e-06 ; 0.335266 3.024760e-01 4.820690e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 213 302 - CE2_Lyso_25 O_Lyso_37 1 7.648724e-04 5.038192e-07 ; 0.294972 2.902975e-01 3.804179e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 213 303 - CE2_Lyso_25 N_Lyso_38 1 2.219047e-03 4.179216e-06 ; 0.351416 2.945629e-01 4.133166e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 213 304 - CE2_Lyso_25 CA_Lyso_38 1 4.108206e-03 1.385320e-05 ; 0.387242 3.045749e-01 5.021511e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 305 - CE2_Lyso_25 C_Lyso_38 1 1.242811e-03 1.262654e-06 ; 0.317064 3.058200e-01 5.144566e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 213 308 - CE2_Lyso_25 O_Lyso_38 1 1.018471e-03 8.602675e-07 ; 0.307454 3.014418e-01 4.724706e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 213 309 - CE2_Lyso_25 N_Lyso_39 1 1.158220e-03 1.080312e-06 ; 0.312579 3.104364e-01 5.627749e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 213 310 - CE2_Lyso_25 CA_Lyso_39 1 2.435313e-03 4.372171e-06 ; 0.348624 3.391193e-01 9.830203e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 311 - CE2_Lyso_25 CB_Lyso_39 1 3.773138e-03 1.056503e-05 ; 0.375429 3.368795e-01 9.411247e-01 5.695000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 213 312 - CE2_Lyso_25 CG_Lyso_39 1 6.295275e-03 2.946211e-05 ; 0.408986 3.362835e-01 9.302810e-01 1.250475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 313 - CE2_Lyso_25 CD1_Lyso_39 1 1.805326e-03 2.423622e-06 ; 0.332138 3.361912e-01 9.286129e-01 2.499625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 213 314 - CE2_Lyso_25 CD2_Lyso_39 1 1.684153e-03 2.738334e-06 ; 0.342913 2.589504e-01 2.067924e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 213 315 - CE2_Lyso_25 C_Lyso_39 1 4.989719e-03 3.218969e-05 ; 0.431460 1.933639e-01 5.776371e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 213 316 - CE2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.356256e-06 ; 0.324361 -1.356256e-06 1.953500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 213 317 - CE2_Lyso_25 N_Lyso_42 1 0.000000e+00 1.855223e-06 ; 0.332940 -1.855223e-06 2.937050e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 213 331 - CE2_Lyso_25 CA_Lyso_42 1 1.190837e-02 1.456110e-04 ; 0.479981 2.434726e-01 1.530468e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 213 332 - CE2_Lyso_25 CB_Lyso_42 1 4.210548e-03 1.403156e-05 ; 0.386481 3.158721e-01 6.255173e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 213 333 - CZ_Lyso_25 CG2_Lyso_34 1 0.000000e+00 8.467964e-06 ; 0.377846 -8.467964e-06 7.167500e-06 1.161975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 214 279 - CZ_Lyso_25 C_Lyso_36 1 0.000000e+00 3.874566e-06 ; 0.354012 -3.874566e-06 5.233250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 214 295 - CZ_Lyso_25 O_Lyso_36 1 2.817021e-03 1.006521e-05 ; 0.390996 1.971048e-01 6.212223e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 214 296 - CZ_Lyso_25 N_Lyso_37 1 0.000000e+00 3.352108e-06 ; 0.349765 -3.352108e-06 4.150000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 214 297 - CZ_Lyso_25 CA_Lyso_37 1 9.293105e-03 7.060954e-05 ; 0.443388 3.057724e-01 5.139813e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 214 298 - CZ_Lyso_25 CB_Lyso_37 1 0.000000e+00 5.715972e-06 ; 0.365671 -5.715972e-06 1.131095e-03 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 214 299 - CZ_Lyso_25 C_Lyso_37 1 3.667986e-03 1.128192e-05 ; 0.381352 2.981346e-01 4.430432e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 214 302 - CZ_Lyso_25 O_Lyso_37 1 1.154748e-03 1.079157e-06 ; 0.312680 3.089085e-01 5.463003e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 214 303 - CZ_Lyso_25 N_Lyso_38 1 3.697106e-03 1.654976e-05 ; 0.405965 2.064772e-01 7.454129e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 214 304 - CZ_Lyso_25 CA_Lyso_38 1 1.034603e-02 8.300368e-05 ; 0.447425 3.223963e-01 7.101278e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 214 305 - CZ_Lyso_25 CB_Lyso_38 1 0.000000e+00 1.046238e-05 ; 0.384565 -1.046238e-05 1.808000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 214 306 - CZ_Lyso_25 C_Lyso_38 1 3.496739e-03 9.327777e-06 ; 0.372408 3.277089e-01 7.874105e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 214 308 - CZ_Lyso_25 O_Lyso_38 1 2.779113e-03 7.080734e-06 ; 0.369569 2.726931e-01 2.701416e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 214 309 - CZ_Lyso_25 N_Lyso_39 1 1.996457e-03 2.971125e-06 ; 0.337891 3.353814e-01 9.141044e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 214 310 - CZ_Lyso_25 CA_Lyso_39 1 2.654027e-03 5.179787e-06 ; 0.353510 3.399686e-01 9.993890e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 214 311 - CZ_Lyso_25 CB_Lyso_39 1 2.813413e-03 5.823855e-06 ; 0.356996 3.397789e-01 9.957094e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 214 312 - CZ_Lyso_25 CG_Lyso_39 1 4.728308e-03 1.644951e-05 ; 0.389261 3.397807e-01 9.957439e-01 8.390500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 214 313 - CZ_Lyso_25 CD1_Lyso_39 1 2.033922e-03 3.049697e-06 ; 0.338314 3.391189e-01 9.830120e-01 2.500725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 214 314 - CZ_Lyso_25 CD2_Lyso_39 1 2.169119e-03 4.053473e-06 ; 0.350960 2.901880e-01 3.796094e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 214 315 - CZ_Lyso_25 C_Lyso_39 1 3.236970e-03 2.172216e-05 ; 0.434304 1.205909e-01 1.403088e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 214 316 - CZ_Lyso_25 CA_Lyso_42 1 4.272484e-03 6.064040e-05 ; 0.492055 7.525560e-02 5.810690e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 214 332 - CZ_Lyso_25 CB_Lyso_42 1 6.733361e-03 3.931583e-05 ; 0.424348 2.882945e-01 3.658860e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 214 333 - OH_Lyso_25 O_Lyso_36 1 0.000000e+00 7.572322e-07 ; 0.308984 -7.572322e-07 1.040000e-06 1.905600e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 215 296 - OH_Lyso_25 CA_Lyso_37 1 5.611700e-03 2.736825e-05 ; 0.411805 2.876616e-01 3.614105e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 215 298 - OH_Lyso_25 C_Lyso_37 1 1.752009e-03 2.653626e-06 ; 0.338884 2.891831e-01 3.722629e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 215 302 - OH_Lyso_25 O_Lyso_37 1 2.467300e-04 5.055165e-08 ; 0.242802 3.010570e-01 4.689492e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 215 303 - OH_Lyso_25 N_Lyso_38 1 1.856917e-03 4.792565e-06 ; 0.370364 1.798693e-01 4.443166e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 215 304 - OH_Lyso_25 CA_Lyso_38 1 5.027023e-03 2.076414e-05 ; 0.400560 3.042620e-01 4.991049e-01 1.281575e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 215 305 - OH_Lyso_25 CB_Lyso_38 1 0.000000e+00 3.285865e-06 ; 0.349184 -3.285865e-06 4.078375e-04 2.236025e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 215 306 - OH_Lyso_25 C_Lyso_38 1 1.966655e-03 3.252738e-06 ; 0.343890 2.972674e-01 4.356349e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 215 308 - OH_Lyso_25 O_Lyso_38 1 1.150423e-03 2.212113e-06 ; 0.352635 1.495711e-01 2.465038e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 215 309 - OH_Lyso_25 N_Lyso_39 1 9.714759e-04 7.339302e-07 ; 0.301789 3.214765e-01 6.975397e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 215 310 - OH_Lyso_25 CA_Lyso_39 1 2.186565e-03 3.526121e-06 ; 0.342444 3.389751e-01 9.802673e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 215 311 - OH_Lyso_25 CB_Lyso_39 1 1.796981e-03 2.380642e-06 ; 0.331405 3.391040e-01 9.827283e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 215 312 - OH_Lyso_25 CG_Lyso_39 1 3.497240e-03 9.068668e-06 ; 0.370655 3.371687e-01 9.464331e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 215 313 - OH_Lyso_25 CD1_Lyso_39 1 2.106520e-03 3.360245e-06 ; 0.341823 3.301416e-01 8.255543e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 215 314 - OH_Lyso_25 CD2_Lyso_39 1 2.086672e-03 3.765013e-06 ; 0.348914 2.891226e-01 3.718257e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 215 315 - OH_Lyso_25 C_Lyso_39 1 0.000000e+00 1.347686e-06 ; 0.324190 -1.347686e-06 4.087175e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 215 316 - OH_Lyso_25 CB_Lyso_42 1 0.000000e+00 2.247666e-06 ; 0.338307 -2.247666e-06 7.809950e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 215 333 - C_Lyso_25 OG1_Lyso_26 1 0.000000e+00 4.077427e-07 ; 0.293449 -4.077427e-07 9.963341e-01 8.374524e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 216 221 - C_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.465816e-06 ; 0.326468 -1.465816e-06 1.000000e+00 9.876327e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 222 - C_Lyso_25 O_Lyso_26 1 0.000000e+00 6.040990e-06 ; 0.367360 -6.040990e-06 9.999952e-01 9.510196e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 216 224 - C_Lyso_25 N_Lyso_27 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.087639e-01 9.908097e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 216 225 - C_Lyso_25 CA_Lyso_27 1 0.000000e+00 1.310585e-05 ; 0.391852 -1.310585e-05 4.244185e-03 9.235846e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 226 - C_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.931088e-05 ; 0.404716 -1.931088e-05 4.572000e-05 3.919903e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 227 - C_Lyso_25 C_Lyso_31 1 0.000000e+00 2.843362e-06 ; 0.345000 -2.843362e-06 7.214525e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 216 257 - C_Lyso_25 O_Lyso_31 1 3.627557e-03 1.286534e-05 ; 0.390512 2.557098e-01 1.941635e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 216 258 - C_Lyso_25 CA_Lyso_32 1 8.842825e-03 5.750637e-05 ; 0.432037 3.399430e-01 9.988924e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 260 - C_Lyso_25 CB_Lyso_32 1 6.374119e-03 6.338400e-05 ; 0.463724 1.602510e-01 3.034000e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 216 261 - C_Lyso_25 CG_Lyso_32 1 1.330907e-02 1.470948e-04 ; 0.471963 3.010493e-01 4.688789e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 262 - C_Lyso_25 CD1_Lyso_32 1 5.338335e-03 2.172396e-05 ; 0.399566 3.279539e-01 7.911709e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 263 - C_Lyso_25 CD2_Lyso_32 1 4.053586e-03 1.785455e-05 ; 0.404872 2.300752e-01 1.179458e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 264 - C_Lyso_25 C_Lyso_32 1 7.537153e-03 4.869181e-05 ; 0.431560 2.916747e-01 3.907433e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 216 265 - C_Lyso_25 N_Lyso_33 1 2.863772e-03 6.031453e-06 ; 0.358025 3.399342e-01 9.987217e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 216 267 - C_Lyso_25 CA_Lyso_33 1 7.081155e-03 3.686983e-05 ; 0.416321 3.399986e-01 9.999730e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 268 - C_Lyso_25 CB_Lyso_33 1 3.520152e-03 9.111376e-06 ; 0.370542 3.399999e-01 9.999986e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 216 269 - C_Lyso_25 CG_Lyso_33 1 4.786087e-03 1.684489e-05 ; 0.390015 3.399640e-01 9.993006e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 270 - C_Lyso_25 CD1_Lyso_33 1 5.014610e-03 1.869591e-05 ; 0.393778 3.362541e-01 9.297496e-01 4.071400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 271 - C_Lyso_25 CD2_Lyso_33 1 1.332846e-03 2.732127e-06 ; 0.356413 1.625546e-01 3.172997e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 272 - C_Lyso_25 C_Lyso_33 1 4.855226e-03 3.189013e-05 ; 0.432754 1.848003e-01 4.890292e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 216 273 - C_Lyso_25 N_Lyso_34 1 4.623305e-03 1.871073e-05 ; 0.399199 2.855974e-01 3.471915e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 216 275 - C_Lyso_25 CA_Lyso_34 1 1.425361e-02 1.882927e-04 ; 0.486204 2.697468e-01 2.550997e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 276 - C_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.448583e-05 ; 0.395135 -1.448583e-05 6.504750e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 277 - C_Lyso_25 OG1_Lyso_34 1 0.000000e+00 2.903726e-06 ; 0.345605 -2.903726e-06 5.000000e-08 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 216 278 - C_Lyso_25 CG2_Lyso_34 1 2.909453e-03 2.568343e-05 ; 0.454611 8.239666e-02 6.676273e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 279 - C_Lyso_25 C_Lyso_34 1 3.410129e-03 2.289008e-05 ; 0.434323 1.270089e-01 1.589592e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 216 280 - C_Lyso_25 O_Lyso_34 1 3.221878e-03 9.166419e-06 ; 0.376428 2.831121e-01 3.308115e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 216 281 - C_Lyso_25 CA_Lyso_42 1 0.000000e+00 2.100144e-05 ; 0.407556 -2.100144e-05 2.398000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 216 332 - C_Lyso_25 CB_Lyso_42 1 7.432786e-03 6.298601e-05 ; 0.451525 2.192801e-01 9.561311e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 216 333 - O_Lyso_25 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 217 - O_Lyso_25 CB_Lyso_26 1 0.000000e+00 2.122653e-06 ; 0.336698 -2.122653e-06 1.000000e+00 9.999900e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 220 - O_Lyso_25 OG1_Lyso_26 1 1.832309e-04 9.923771e-08 ; 0.285505 8.457864e-02 3.455752e-01 6.672277e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 217 221 - O_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.397318e-06 ; 0.325168 -1.397318e-06 7.593582e-01 3.112159e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 222 - O_Lyso_25 C_Lyso_26 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.994446e-01 9.985781e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 217 223 - O_Lyso_25 O_Lyso_26 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.927464e-01 9.741793e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 217 224 - O_Lyso_25 N_Lyso_27 1 0.000000e+00 1.639926e-06 ; 0.329535 -1.639926e-06 5.403625e-04 8.711794e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 217 225 - O_Lyso_25 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 232 - O_Lyso_25 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 236 - O_Lyso_25 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 244 - O_Lyso_25 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 248 - O_Lyso_25 C_Lyso_31 1 2.469128e-03 9.000121e-06 ; 0.392299 1.693475e-01 3.621063e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 217 257 - O_Lyso_25 O_Lyso_31 1 2.714311e-03 5.418818e-06 ; 0.354847 3.399028e-01 9.981111e-01 2.498900e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 217 258 - O_Lyso_25 N_Lyso_32 1 1.165190e-03 3.328138e-06 ; 0.376676 1.019840e-01 9.771247e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 217 259 - O_Lyso_25 CA_Lyso_32 1 1.904511e-03 2.667052e-06 ; 0.334483 3.399973e-01 9.999481e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 260 - O_Lyso_25 CB_Lyso_32 1 5.385290e-03 2.371646e-05 ; 0.404862 3.057091e-01 5.133487e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 217 261 - O_Lyso_25 CG_Lyso_32 1 4.430544e-03 1.453080e-05 ; 0.385454 3.377261e-01 9.567463e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 262 - O_Lyso_25 CD1_Lyso_32 1 1.446528e-03 1.577303e-06 ; 0.320822 3.316488e-01 8.501075e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 263 - O_Lyso_25 CD2_Lyso_32 1 1.096063e-03 1.240725e-06 ; 0.322830 2.420668e-01 1.489195e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 264 - O_Lyso_25 C_Lyso_32 1 2.013265e-03 2.981427e-06 ; 0.337614 3.398737e-01 9.975463e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 217 265 - O_Lyso_25 O_Lyso_32 1 8.055486e-03 5.420738e-05 ; 0.434505 2.992713e-01 4.529449e-01 1.754800e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 217 266 - O_Lyso_25 N_Lyso_33 1 3.558461e-04 9.310776e-08 ; 0.252903 3.399996e-01 9.999931e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 217 267 - O_Lyso_25 CA_Lyso_33 1 1.488148e-03 1.628372e-06 ; 0.321010 3.399998e-01 9.999966e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 268 - O_Lyso_25 CB_Lyso_33 1 1.039760e-03 7.949279e-07 ; 0.302389 3.399998e-01 9.999954e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 217 269 - O_Lyso_25 CG_Lyso_33 1 1.962721e-03 2.832773e-06 ; 0.336170 3.399737e-01 9.994878e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 270 - O_Lyso_25 CD1_Lyso_33 1 3.394170e-03 8.875659e-06 ; 0.371174 3.244940e-01 7.396930e-01 2.365400e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 271 - O_Lyso_25 CD2_Lyso_33 1 7.611030e-04 8.864446e-07 ; 0.324366 1.633711e-01 3.223777e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 272 - O_Lyso_25 C_Lyso_33 1 3.130598e-03 7.353560e-06 ; 0.364596 3.331939e-01 8.760369e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 217 273 - O_Lyso_25 O_Lyso_33 1 3.929879e-03 2.838632e-05 ; 0.439665 1.360158e-01 1.893863e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 217 274 - O_Lyso_25 N_Lyso_34 1 1.164678e-03 1.002155e-06 ; 0.308405 3.383893e-01 9.691643e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 217 275 - O_Lyso_25 CA_Lyso_34 1 6.911666e-03 3.633342e-05 ; 0.416985 3.286996e-01 8.027276e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 276 - O_Lyso_25 CB_Lyso_34 1 4.262056e-03 3.526689e-05 ; 0.449736 1.287689e-01 1.644936e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 217 277 - O_Lyso_25 CG2_Lyso_34 1 2.248073e-03 1.037070e-05 ; 0.408006 1.218295e-01 1.437293e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 279 - O_Lyso_25 C_Lyso_34 1 3.152195e-03 1.001924e-05 ; 0.383445 2.479313e-01 1.669082e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 217 280 - O_Lyso_25 O_Lyso_34 1 1.826478e-03 2.453242e-06 ; 0.332165 3.399604e-01 9.992311e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 217 281 - O_Lyso_25 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 290 - O_Lyso_25 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 296 - O_Lyso_25 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 303 - O_Lyso_25 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 309 - O_Lyso_25 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 317 - O_Lyso_25 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 322 - O_Lyso_25 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 325 - O_Lyso_25 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 330 - O_Lyso_25 CB_Lyso_42 1 1.415932e-03 6.804829e-06 ; 0.410799 7.365596e-02 5.632727e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 217 333 - O_Lyso_25 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 335 - O_Lyso_25 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 344 - O_Lyso_25 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 350 - O_Lyso_25 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 356 - O_Lyso_25 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 357 - O_Lyso_25 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 359 - O_Lyso_25 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 367 - O_Lyso_25 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 372 - O_Lyso_25 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 373 - O_Lyso_25 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 375 - O_Lyso_25 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 384 - O_Lyso_25 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 389 - O_Lyso_25 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 397 - O_Lyso_25 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 401 - O_Lyso_25 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 412 - O_Lyso_25 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 417 - O_Lyso_25 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 420 - O_Lyso_25 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 427 - O_Lyso_25 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 432 - O_Lyso_25 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 435 - O_Lyso_25 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 439 - O_Lyso_25 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 446 - O_Lyso_25 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 454 - O_Lyso_25 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 461 - O_Lyso_25 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 470 - O_Lyso_25 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 475 - O_Lyso_25 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 476 - O_Lyso_25 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 478 - O_Lyso_25 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 484 - O_Lyso_25 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 485 - O_Lyso_25 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 487 - O_Lyso_25 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 492 - O_Lyso_25 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 498 - O_Lyso_25 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 499 - O_Lyso_25 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 501 - O_Lyso_25 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 510 - O_Lyso_25 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 518 - O_Lyso_25 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 529 - O_Lyso_25 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 534 - O_Lyso_25 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 537 - O_Lyso_25 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 543 - O_Lyso_25 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 546 - O_Lyso_25 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 551 - O_Lyso_25 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 552 - O_Lyso_25 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 554 - O_Lyso_25 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 561 - O_Lyso_25 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 566 - O_Lyso_25 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 567 - O_Lyso_25 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 569 - O_Lyso_25 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 574 - O_Lyso_25 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 579 - O_Lyso_25 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 586 - O_Lyso_25 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 597 - O_Lyso_25 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 601 - O_Lyso_25 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 609 - O_Lyso_25 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 617 - O_Lyso_25 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 628 - O_Lyso_25 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 633 - O_Lyso_25 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 636 - O_Lyso_25 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 641 - O_Lyso_25 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 650 - O_Lyso_25 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 658 - O_Lyso_25 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 667 - O_Lyso_25 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 674 - O_Lyso_25 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 681 - O_Lyso_25 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 693 - O_Lyso_25 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 698 - O_Lyso_25 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 699 - O_Lyso_25 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 701 - O_Lyso_25 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 707 - O_Lyso_25 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 715 - O_Lyso_25 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 720 - O_Lyso_25 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 721 - O_Lyso_25 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 723 - O_Lyso_25 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 728 - O_Lyso_25 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 735 - O_Lyso_25 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 746 - O_Lyso_25 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 757 - O_Lyso_25 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 762 - O_Lyso_25 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 767 - O_Lyso_25 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 772 - O_Lyso_25 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 780 - O_Lyso_25 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 785 - O_Lyso_25 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 788 - O_Lyso_25 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 796 - O_Lyso_25 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 803 - O_Lyso_25 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 814 - O_Lyso_25 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 820 - O_Lyso_25 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 823 - O_Lyso_25 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 831 - O_Lyso_25 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 835 - O_Lyso_25 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 841 - O_Lyso_25 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 842 - O_Lyso_25 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 844 - O_Lyso_25 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 851 - O_Lyso_25 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 855 - O_Lyso_25 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 862 - O_Lyso_25 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 867 - O_Lyso_25 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 871 - O_Lyso_25 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 882 - O_Lyso_25 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 889 - O_Lyso_25 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 894 - O_Lyso_25 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 897 - O_Lyso_25 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 903 - O_Lyso_25 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 911 - O_Lyso_25 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 922 - O_Lyso_25 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 930 - O_Lyso_25 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 938 - O_Lyso_25 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 944 - O_Lyso_25 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 947 - O_Lyso_25 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 953 - O_Lyso_25 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 956 - O_Lyso_25 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 965 - O_Lyso_25 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 976 - O_Lyso_25 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 990 - O_Lyso_25 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 995 - O_Lyso_25 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 996 - O_Lyso_25 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 998 - O_Lyso_25 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1004 - O_Lyso_25 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1005 - O_Lyso_25 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1007 - O_Lyso_25 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1012 - O_Lyso_25 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1017 - O_Lyso_25 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1024 - O_Lyso_25 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1029 - O_Lyso_25 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1032 - O_Lyso_25 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1040 - O_Lyso_25 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1045 - O_Lyso_25 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1054 - O_Lyso_25 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1060 - O_Lyso_25 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1071 - O_Lyso_25 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1085 - O_Lyso_25 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1097 - O_Lyso_25 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1102 - O_Lyso_25 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1105 - O_Lyso_25 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1111 - O_Lyso_25 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1114 - O_Lyso_25 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1121 - O_Lyso_25 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1128 - O_Lyso_25 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1133 - O_Lyso_25 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1136 - O_Lyso_25 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1147 - O_Lyso_25 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1152 - O_Lyso_25 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1161 - O_Lyso_25 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1172 - O_Lyso_25 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1179 - O_Lyso_25 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1187 - O_Lyso_25 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1194 - O_Lyso_25 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1201 - O_Lyso_25 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1206 - O_Lyso_25 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1217 - O_Lyso_25 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1224 - O_Lyso_25 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1228 - O_Lyso_25 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1235 - O_Lyso_25 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1249 - O_Lyso_25 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1254 - O_Lyso_25 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1255 - O_Lyso_25 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1257 - O_Lyso_25 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1262 - O_Lyso_25 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 217 1274 - O_Lyso_25 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1283 - O_Lyso_25 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 217 1284 - N_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.911570e-05 ; 0.404373 -1.911570e-05 1.000000e+00 9.998149e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 226 - N_Lyso_26 CB_Lyso_27 1 0.000000e+00 2.169752e-05 ; 0.408665 -2.169752e-05 2.161038e-01 2.502355e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 227 - N_Lyso_26 C_Lyso_31 1 0.000000e+00 1.884697e-06 ; 0.333378 -1.884697e-06 2.581050e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 218 257 - N_Lyso_26 O_Lyso_31 1 3.111503e-03 8.001856e-06 ; 0.370143 3.024751e-01 4.820603e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 218 258 - N_Lyso_26 CA_Lyso_32 1 1.190965e-02 1.070026e-04 ; 0.455949 3.313931e-01 8.458919e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 260 - N_Lyso_26 CB_Lyso_32 1 0.000000e+00 6.430220e-06 ; 0.369277 -6.430220e-06 9.495000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 218 261 - N_Lyso_26 CG_Lyso_32 1 3.893633e-03 4.146963e-05 ; 0.469061 9.139448e-02 7.952815e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 262 - N_Lyso_26 CD1_Lyso_32 1 4.151505e-03 2.304414e-05 ; 0.420784 1.869781e-01 5.101834e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 218 263 - N_Lyso_26 CD2_Lyso_32 1 2.328319e-03 1.395788e-05 ; 0.426216 9.709694e-02 8.885427e-03 8.297500e-06 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 218 264 - N_Lyso_26 C_Lyso_32 1 0.000000e+00 2.284795e-06 ; 0.338769 -2.284795e-06 4.467500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 218 265 - N_Lyso_26 N_Lyso_33 1 3.642976e-03 1.282429e-05 ; 0.390028 2.587137e-01 2.058426e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 218 267 - N_Lyso_26 CA_Lyso_33 1 1.178299e-02 1.147501e-04 ; 0.462115 3.024808e-01 4.821141e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 268 - N_Lyso_26 CB_Lyso_33 1 6.245906e-03 2.974792e-05 ; 0.410182 3.278494e-01 7.895646e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 218 269 - N_Lyso_26 CG_Lyso_33 1 5.374879e-03 2.136270e-05 ; 0.397998 3.380815e-01 9.633806e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 218 270 - N_Lyso_26 CD1_Lyso_33 1 4.126275e-03 1.306515e-05 ; 0.383200 3.257931e-01 7.586164e-01 2.689500e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 218 271 - N_Lyso_26 CD2_Lyso_33 1 8.825664e-04 1.352942e-06 ; 0.339564 1.439314e-01 2.209003e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 218 272 - N_Lyso_26 CB_Lyso_42 1 0.000000e+00 4.900662e-06 ; 0.361012 -4.900662e-06 7.412500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 218 333 - CA_Lyso_26 CB_Lyso_27 1 0.000000e+00 3.939104e-05 ; 0.429487 -3.939104e-05 9.999974e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 227 - CA_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.037305e-04 ; 0.509183 -3.037305e-04 8.936316e-01 8.790608e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 219 228 - CA_Lyso_26 CG2_Lyso_27 1 0.000000e+00 4.119346e-05 ; 0.431091 -4.119346e-05 9.996065e-01 4.990528e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 229 - CA_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.503372e-04 ; 0.480200 -1.503372e-04 1.269549e-01 2.797631e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 230 - CA_Lyso_26 C_Lyso_27 1 0.000000e+00 2.395550e-05 ; 0.412050 -2.395550e-05 9.999995e-01 9.999960e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 231 - CA_Lyso_26 O_Lyso_27 1 0.000000e+00 7.826873e-06 ; 0.375375 -7.826873e-06 9.886677e-01 6.831043e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 219 232 - CA_Lyso_26 N_Lyso_28 1 0.000000e+00 1.904321e-05 ; 0.404245 -1.904321e-05 1.700000e-07 5.787382e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 219 233 - CA_Lyso_26 CA_Lyso_30 1 1.333200e-02 1.868808e-04 ; 0.491034 2.377750e-01 7.968620e-01 7.822902e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 219 246 - CA_Lyso_26 C_Lyso_30 1 1.098760e-02 9.090739e-05 ; 0.449727 3.320063e-01 8.560387e-01 7.499175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 247 - CA_Lyso_26 O_Lyso_30 1 7.084885e-03 4.865314e-05 ; 0.435976 2.579258e-01 2.027129e-01 5.727650e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 219 248 - CA_Lyso_26 N_Lyso_31 1 9.138286e-03 6.203061e-05 ; 0.435135 3.365607e-01 9.353095e-01 2.750925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 219 249 - CA_Lyso_26 CA_Lyso_31 1 1.181328e-02 1.053441e-04 ; 0.455379 3.311851e-01 9.999884e-01 1.596355e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 250 - CA_Lyso_26 CB_Lyso_31 1 2.491361e-02 4.716496e-04 ; 0.516254 3.289986e-01 8.422659e-01 1.402972e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 219 251 - CA_Lyso_26 ND1_Lyso_31 1 0.000000e+00 1.874501e-05 ; 0.403714 -1.874501e-05 3.835000e-06 1.311375e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 219 253 - CA_Lyso_26 CD2_Lyso_31 1 0.000000e+00 1.744994e-05 ; 0.401313 -1.744994e-05 1.449275e-04 7.559250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 254 - CA_Lyso_26 C_Lyso_31 1 3.071653e-03 6.937539e-06 ; 0.362220 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 257 - CA_Lyso_26 O_Lyso_31 1 5.199539e-04 1.987884e-07 ; 0.269404 3.399997e-01 9.999949e-01 7.386250e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 219 258 - CA_Lyso_26 N_Lyso_32 1 6.964336e-03 3.566419e-05 ; 0.415169 3.399908e-01 9.998208e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 219 259 - CA_Lyso_26 CA_Lyso_32 1 5.868987e-03 2.532721e-05 ; 0.403494 3.400000e-01 1.000000e+00 4.219950e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 260 - CA_Lyso_26 CB_Lyso_32 1 2.279334e-02 3.874547e-04 ; 0.507071 3.352241e-01 9.113121e-01 4.549150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 219 261 - CA_Lyso_26 CG_Lyso_32 1 3.207282e-02 7.836980e-04 ; 0.538685 3.281448e-01 7.941140e-01 1.036017e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 262 - CA_Lyso_26 CD1_Lyso_32 1 1.512652e-02 1.866984e-04 ; 0.480729 3.063919e-01 7.129622e-01 1.843232e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 263 - CA_Lyso_26 CD2_Lyso_32 1 1.046333e-02 1.239148e-04 ; 0.477429 2.208802e-01 9.863498e-02 6.237600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 264 - CA_Lyso_26 C_Lyso_32 1 1.005334e-02 7.432720e-05 ; 0.441373 3.399482e-01 9.989931e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 265 - CA_Lyso_26 O_Lyso_32 1 0.000000e+00 8.559556e-06 ; 0.378185 -8.559556e-06 1.210000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 219 266 - CA_Lyso_26 N_Lyso_33 1 4.610074e-03 1.562705e-05 ; 0.387580 3.399999e-01 9.999986e-01 2.153500e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 219 267 - CA_Lyso_26 CA_Lyso_33 1 1.535756e-02 1.734227e-04 ; 0.473657 3.399997e-01 9.999948e-01 2.500775e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 268 - CA_Lyso_26 CB_Lyso_33 1 8.811629e-03 5.709184e-05 ; 0.431771 3.399996e-01 9.999926e-01 2.501500e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 219 269 - CA_Lyso_26 CG_Lyso_33 1 4.711588e-03 1.632326e-05 ; 0.388991 3.399913e-01 9.998316e-01 7.494175e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 270 - CA_Lyso_26 CD1_Lyso_33 1 5.735329e-03 2.428232e-05 ; 0.402212 3.386620e-01 9.743180e-01 8.831675e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 271 - CA_Lyso_26 CD2_Lyso_33 1 5.620983e-03 2.483036e-05 ; 0.405068 3.181131e-01 6.533784e-01 2.600775e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 219 272 - CA_Lyso_26 C_Lyso_33 1 0.000000e+00 1.352354e-05 ; 0.392878 -1.352354e-05 1.059080e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 219 273 - CA_Lyso_26 N_Lyso_34 1 0.000000e+00 1.038159e-05 ; 0.384316 -1.038159e-05 1.161050e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 219 275 - CA_Lyso_26 CA_Lyso_34 1 0.000000e+00 1.299430e-04 ; 0.474402 -1.299430e-04 2.035000e-06 1.736275e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 219 276 - CB_Lyso_26 CA_Lyso_27 1 0.000000e+00 3.100093e-05 ; 0.420999 -3.100093e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 226 - CB_Lyso_26 CB_Lyso_27 1 0.000000e+00 4.447730e-05 ; 0.433855 -4.447730e-05 1.000000e+00 9.991019e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 227 - CB_Lyso_26 CG1_Lyso_27 1 0.000000e+00 5.361226e-05 ; 0.440662 -5.361226e-05 1.602000e-05 4.770452e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 220 228 - CB_Lyso_26 CG2_Lyso_27 1 0.000000e+00 6.366283e-05 ; 0.447017 -6.366283e-05 2.044268e-01 1.269862e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 229 - CB_Lyso_26 CD_Lyso_27 1 0.000000e+00 4.759849e-05 ; 0.436314 -4.759849e-05 1.775000e-07 4.180277e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 230 - CB_Lyso_26 C_Lyso_27 1 0.000000e+00 1.320561e-05 ; 0.392100 -1.320561e-05 9.996727e-01 8.756064e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 220 231 - CB_Lyso_26 O_Lyso_27 1 0.000000e+00 7.417762e-06 ; 0.373700 -7.417762e-06 9.167456e-01 4.260249e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 220 232 - CB_Lyso_26 N_Lyso_28 1 0.000000e+00 1.388116e-05 ; 0.393733 -1.388116e-05 1.325250e-05 2.760788e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 220 233 - CB_Lyso_26 CA_Lyso_29 1 0.000000e+00 3.542980e-05 ; 0.425710 -3.542980e-05 1.783185e-03 3.220809e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 238 - CB_Lyso_26 C_Lyso_29 1 0.000000e+00 1.347782e-05 ; 0.392767 -1.347782e-05 4.014840e-03 4.981682e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 220 243 - CB_Lyso_26 N_Lyso_30 1 6.787321e-03 4.892913e-05 ; 0.439520 2.353799e-01 5.344812e-01 5.497235e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 220 245 - CB_Lyso_26 CA_Lyso_30 1 2.166266e-03 6.684186e-06 ; 0.381554 1.755153e-01 9.990890e-01 3.291345e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 220 246 - CB_Lyso_26 C_Lyso_30 1 2.327128e-03 5.013426e-06 ; 0.359379 2.700511e-01 9.988178e-01 5.234783e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 220 247 - CB_Lyso_26 O_Lyso_30 1 2.062424e-03 4.233802e-06 ; 0.356499 2.511687e-01 7.511371e-01 5.683212e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 220 248 - CB_Lyso_26 N_Lyso_31 1 4.065432e-03 1.216218e-05 ; 0.379592 3.397364e-01 9.948875e-01 8.468525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 220 249 - CB_Lyso_26 CA_Lyso_31 1 6.669796e-03 4.484409e-05 ; 0.434442 2.480047e-01 9.999967e-01 8.046247e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 250 - CB_Lyso_26 CB_Lyso_31 1 1.799257e-02 3.326966e-04 ; 0.514232 2.432642e-01 6.020278e-01 5.311835e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 220 251 - CB_Lyso_26 C_Lyso_31 1 2.971501e-03 6.492519e-06 ; 0.360224 3.399997e-01 9.999938e-01 9.532250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 220 257 - CB_Lyso_26 O_Lyso_31 1 9.193275e-04 6.214436e-07 ; 0.296248 3.399999e-01 9.999976e-01 9.998800e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 220 258 - CB_Lyso_26 N_Lyso_32 1 6.085932e-03 2.726465e-05 ; 0.406018 3.396207e-01 9.926520e-01 2.499675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 220 259 - CB_Lyso_26 CA_Lyso_32 1 6.495500e-03 3.279538e-05 ; 0.414190 3.216270e-01 1.000000e+00 1.922442e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 260 - CB_Lyso_26 CB_Lyso_32 1 1.939030e-02 2.824557e-04 ; 0.494190 3.327810e-01 9.004484e-01 1.393530e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 220 261 - CB_Lyso_26 CG_Lyso_32 1 2.252130e-02 4.839621e-04 ; 0.527274 2.620086e-01 7.384098e-01 4.525108e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 262 - CB_Lyso_26 CD1_Lyso_32 1 1.115415e-02 1.186782e-04 ; 0.468982 2.620849e-01 6.913786e-01 4.230615e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 263 - CB_Lyso_26 CD2_Lyso_32 1 4.868131e-03 3.652258e-05 ; 0.442452 1.622195e-01 9.296617e-02 3.966227e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 264 - CB_Lyso_26 C_Lyso_32 1 1.578918e-02 1.980603e-04 ; 0.482029 3.146748e-01 6.111220e-01 2.504075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 220 265 - CB_Lyso_26 N_Lyso_33 1 1.164369e-02 1.070963e-04 ; 0.457735 3.164803e-01 6.329588e-01 2.499700e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 220 267 - CB_Lyso_26 CA_Lyso_33 1 3.695795e-02 1.121065e-03 ; 0.558454 3.045967e-01 5.023642e-01 2.875100e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 268 - CB_Lyso_26 CB_Lyso_33 1 2.263692e-02 4.938809e-04 ; 0.528609 2.593895e-01 2.085655e-01 7.541550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 220 269 - CB_Lyso_26 CG_Lyso_33 1 2.427334e-02 4.775736e-04 ; 0.519579 3.084314e-01 9.232531e-01 2.294090e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 220 270 - CB_Lyso_26 CD1_Lyso_33 1 1.521148e-02 2.813774e-04 ; 0.514264 2.055863e-01 1.995948e-01 3.664112e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 271 - CB_Lyso_26 CD2_Lyso_33 1 6.902367e-03 8.450770e-05 ; 0.480083 1.409418e-01 2.239782e-02 1.445270e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 220 272 - OG1_Lyso_26 O_Lyso_26 1 0.000000e+00 4.803078e-06 ; 0.360407 -4.803078e-06 6.669133e-01 7.532147e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 221 224 - OG1_Lyso_26 N_Lyso_27 1 0.000000e+00 1.198815e-06 ; 0.321043 -1.198815e-06 7.408178e-01 6.573146e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 221 225 - OG1_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.135079e-05 ; 0.387185 -1.135079e-05 6.347012e-01 4.765070e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 226 - OG1_Lyso_26 CB_Lyso_27 1 0.000000e+00 3.349205e-06 ; 0.349740 -3.349205e-06 3.784592e-03 8.425864e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 227 - OG1_Lyso_26 C_Lyso_27 1 0.000000e+00 7.181486e-06 ; 0.372693 -7.181486e-06 1.286943e-02 1.118255e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 221 231 - OG1_Lyso_26 O_Lyso_27 1 0.000000e+00 2.322881e-06 ; 0.339236 -2.322881e-06 1.433087e-02 7.687534e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 221 232 - OG1_Lyso_26 C_Lyso_29 1 0.000000e+00 1.998781e-06 ; 0.335015 -1.998781e-06 1.366250e-05 1.949355e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 221 243 - OG1_Lyso_26 N_Lyso_30 1 8.428675e-04 1.531289e-06 ; 0.349314 1.159849e-01 1.689255e-02 1.770925e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 221 245 - OG1_Lyso_26 CA_Lyso_30 1 7.660237e-04 7.911217e-07 ; 0.317931 1.854305e-01 3.910258e-01 1.062284e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 221 246 - OG1_Lyso_26 C_Lyso_30 1 4.784083e-04 2.617362e-07 ; 0.285986 2.186118e-01 1.214682e-01 1.730937e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 221 247 - OG1_Lyso_26 O_Lyso_30 1 4.061845e-04 2.972732e-07 ; 0.300196 1.387494e-01 1.997257e-02 8.187725e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 221 248 - OG1_Lyso_26 N_Lyso_31 1 2.451831e-04 1.115776e-07 ; 0.277341 1.346927e-01 1.845760e-02 7.502550e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 221 249 - OG1_Lyso_26 CA_Lyso_31 1 9.234424e-04 1.561200e-06 ; 0.345150 1.365529e-01 2.496846e-02 1.754685e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 250 - OG1_Lyso_26 CB_Lyso_31 1 2.224291e-03 1.357196e-05 ; 0.427473 9.113407e-02 7.912645e-03 1.288405e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 221 251 - OG1_Lyso_26 C_Lyso_31 1 6.325584e-04 4.506479e-07 ; 0.298852 2.219749e-01 1.007570e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 221 257 - OG1_Lyso_26 O_Lyso_31 1 3.151902e-04 1.104340e-07 ; 0.265515 2.248966e-01 1.066471e-01 2.210200e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 221 258 - OG1_Lyso_26 N_Lyso_32 1 8.228722e-04 8.542143e-07 ; 0.318204 1.981700e-01 6.342240e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 221 259 - OG1_Lyso_26 CA_Lyso_32 1 2.036086e-03 3.635521e-06 ; 0.348307 2.850791e-01 3.437100e-01 1.684750e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 260 - OG1_Lyso_26 CB_Lyso_32 1 3.521098e-03 1.270887e-05 ; 0.391656 2.438874e-01 1.542863e-01 5.684600e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 221 261 - OG1_Lyso_26 CG_Lyso_32 1 3.555836e-03 1.316513e-05 ; 0.393321 2.401034e-01 1.561892e-01 1.465455e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 262 - OG1_Lyso_26 CD1_Lyso_32 1 1.457016e-03 2.162676e-06 ; 0.337744 2.454016e-01 2.350052e-01 1.989095e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 221 263 - OG1_Lyso_26 CD2_Lyso_32 1 5.982460e-04 9.118901e-07 ; 0.339243 9.811991e-02 9.063945e-03 1.310928e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 221 264 - OG1_Lyso_26 C_Lyso_32 1 1.171433e-03 4.219635e-06 ; 0.391525 8.130183e-02 6.535642e-03 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 221 265 - OG1_Lyso_26 CA_Lyso_33 1 0.000000e+00 7.188347e-06 ; 0.372723 -7.188347e-06 2.520675e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 268 - OG1_Lyso_26 CG_Lyso_33 1 0.000000e+00 7.765462e-06 ; 0.375129 -7.765462e-06 1.296025e-04 4.600100e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 221 270 - CG2_Lyso_26 O_Lyso_26 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.771779e-01 9.079406e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 224 - CG2_Lyso_26 N_Lyso_27 1 0.000000e+00 1.950639e-06 ; 0.334335 -1.950639e-06 9.999934e-01 9.734458e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 225 - CG2_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.875059e-05 ; 0.403724 -1.875059e-05 9.625374e-01 6.669877e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 226 - CG2_Lyso_26 CB_Lyso_27 1 0.000000e+00 5.744766e-05 ; 0.443206 -5.744766e-05 3.232094e-01 2.257741e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 227 - CG2_Lyso_26 CG2_Lyso_27 1 0.000000e+00 1.162644e-05 ; 0.387960 -1.162644e-05 8.761500e-05 2.475735e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 222 229 - CG2_Lyso_26 C_Lyso_27 1 0.000000e+00 6.553502e-06 ; 0.369862 -6.553502e-06 3.323748e-01 2.828148e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 231 - CG2_Lyso_26 O_Lyso_27 1 0.000000e+00 1.214659e-05 ; 0.389378 -1.214659e-05 3.300556e-01 1.767282e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 232 - CG2_Lyso_26 N_Lyso_28 1 0.000000e+00 5.434394e-06 ; 0.364135 -5.434394e-06 1.951650e-04 1.091323e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 233 - CG2_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.608559e-05 ; 0.414986 -2.608559e-05 1.022500e-06 1.203838e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 222 234 - CG2_Lyso_26 C_Lyso_28 1 0.000000e+00 6.156991e-06 ; 0.367943 -6.156991e-06 3.167750e-05 3.574346e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 235 - CG2_Lyso_26 O_Lyso_28 1 0.000000e+00 1.581189e-05 ; 0.398030 -1.581189e-05 1.824425e-04 4.465012e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 236 - CG2_Lyso_26 CA_Lyso_29 1 0.000000e+00 1.557825e-04 ; 0.481626 -1.557825e-04 8.923762e-03 2.389129e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 238 - CG2_Lyso_26 C_Lyso_29 1 2.478743e-03 2.156064e-05 ; 0.453494 7.124283e-02 2.716496e-02 6.797697e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 243 - CG2_Lyso_26 O_Lyso_29 1 0.000000e+00 1.456546e-06 ; 0.326295 -1.456546e-06 1.699575e-04 6.234752e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 244 - CG2_Lyso_26 N_Lyso_30 1 2.145208e-03 5.883185e-06 ; 0.374131 1.955538e-01 3.428340e-01 7.649402e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 245 - CG2_Lyso_26 CA_Lyso_30 1 9.171158e-04 1.157339e-06 ; 0.328730 1.816887e-01 9.942044e-01 2.904765e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 222 246 - CG2_Lyso_26 C_Lyso_30 1 9.999488e-04 9.497871e-07 ; 0.313527 2.631899e-01 9.872263e-01 5.912512e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 247 - CG2_Lyso_26 O_Lyso_30 1 9.350941e-04 8.371345e-07 ; 0.310449 2.611292e-01 9.504506e-01 5.924995e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 248 - CG2_Lyso_26 N_Lyso_31 1 1.598804e-03 1.945329e-06 ; 0.326738 3.285015e-01 9.440770e-01 1.587835e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 249 - CG2_Lyso_26 CA_Lyso_31 1 3.857949e-03 1.542505e-05 ; 0.398393 2.412273e-01 9.844470e-01 9.036960e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 250 - CG2_Lyso_26 CB_Lyso_31 1 9.100931e-03 1.059387e-04 ; 0.476060 1.954596e-01 2.760729e-01 6.171105e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 222 251 - CG2_Lyso_26 C_Lyso_31 1 1.875414e-03 2.592657e-06 ; 0.333765 3.391480e-01 9.835699e-01 9.197675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 257 - CG2_Lyso_26 O_Lyso_31 1 9.928979e-04 7.266696e-07 ; 0.300196 3.391660e-01 9.839125e-01 7.501000e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 222 258 - CG2_Lyso_26 N_Lyso_32 1 2.658225e-03 5.212740e-06 ; 0.353790 3.388890e-01 9.786278e-01 4.447275e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 259 - CG2_Lyso_26 CA_Lyso_32 1 2.531519e-03 4.716520e-06 ; 0.350784 3.396885e-01 9.939603e-01 1.289717e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 260 - CG2_Lyso_26 CB_Lyso_32 1 5.295102e-03 2.145307e-05 ; 0.399272 3.267377e-01 8.546132e-01 1.487518e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 222 261 - CG2_Lyso_26 CG_Lyso_32 1 5.922452e-03 3.091959e-05 ; 0.416507 2.836021e-01 6.974847e-01 2.808722e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 262 - CG2_Lyso_26 CD1_Lyso_32 1 2.271117e-03 4.959948e-06 ; 0.360197 2.599812e-01 5.996365e-01 3.822442e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 222 263 - CG2_Lyso_26 CD2_Lyso_32 1 1.171752e-03 1.633263e-06 ; 0.334223 2.101625e-01 1.193290e-01 2.004100e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 222 264 - CG2_Lyso_26 C_Lyso_32 1 8.709369e-03 6.255626e-05 ; 0.439252 3.031396e-01 4.883294e-01 4.995625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 222 265 - CG2_Lyso_26 N_Lyso_33 1 6.526750e-03 3.831681e-05 ; 0.424732 2.779359e-01 2.991350e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 222 267 - CG2_Lyso_26 CA_Lyso_33 1 1.469188e-02 2.966872e-04 ; 0.521839 1.818845e-01 4.620738e-02 3.529275e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 268 - CG2_Lyso_26 CB_Lyso_33 1 0.000000e+00 1.432022e-05 ; 0.394756 -1.432022e-05 2.695825e-04 9.722800e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 222 269 - CG2_Lyso_26 CG_Lyso_33 1 1.332302e-02 2.590313e-04 ; 0.518551 1.713140e-01 6.278700e-02 2.244497e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 222 270 - CG2_Lyso_26 CD2_Lyso_33 1 0.000000e+00 1.084564e-05 ; 0.385719 -1.084564e-05 3.153825e-04 1.780182e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 222 272 - C_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.292793e-05 ; 0.423120 -3.292793e-05 1.000000e+00 9.995353e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 223 228 - C_Lyso_26 CG2_Lyso_27 1 0.000000e+00 9.416301e-06 ; 0.381203 -9.416301e-06 9.999933e-01 9.784088e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 223 229 - C_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.423686e-05 ; 0.394564 -1.423686e-05 6.088104e-01 3.231213e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 223 230 - C_Lyso_26 O_Lyso_27 1 0.000000e+00 6.133317e-06 ; 0.367825 -6.133317e-06 9.999961e-01 9.389002e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 223 232 - C_Lyso_26 N_Lyso_28 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.243387e-01 9.849063e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 223 233 - C_Lyso_26 CA_Lyso_30 1 7.048552e-03 6.956300e-05 ; 0.463141 1.785507e-01 4.330689e-02 1.021133e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 223 246 - C_Lyso_26 C_Lyso_30 1 3.053781e-03 2.083367e-05 ; 0.435500 1.119052e-01 1.185043e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 223 247 - C_Lyso_26 N_Lyso_31 1 3.699143e-03 1.861969e-05 ; 0.413979 1.837256e-01 4.789157e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 223 249 - C_Lyso_26 CA_Lyso_31 1 1.528894e-02 1.731101e-04 ; 0.473868 3.375767e-01 9.539702e-01 5.177750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 223 250 - C_Lyso_26 CB_Lyso_31 1 6.094522e-03 6.501706e-05 ; 0.469189 1.428210e-01 2.161816e-02 3.466800e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 223 251 - C_Lyso_26 C_Lyso_31 1 6.269474e-03 2.895502e-05 ; 0.408083 3.393738e-01 9.878964e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 223 257 - C_Lyso_26 O_Lyso_31 1 1.135482e-03 9.480345e-07 ; 0.306860 3.399979e-01 9.999601e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 223 258 - C_Lyso_26 N_Lyso_32 1 0.000000e+00 3.098317e-06 ; 0.347478 -3.098317e-06 1.262500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 223 259 - C_Lyso_26 CA_Lyso_32 1 1.683997e-02 2.317187e-04 ; 0.489519 3.059579e-01 5.158386e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 223 260 - C_Lyso_26 C_Lyso_32 1 0.000000e+00 5.259094e-06 ; 0.363142 -5.259094e-06 1.545000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 223 265 - C_Lyso_26 N_Lyso_33 1 1.468231e-03 7.548931e-06 ; 0.415447 7.139099e-02 5.390027e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 223 267 - C_Lyso_26 CA_Lyso_33 1 1.158606e-02 1.639174e-04 ; 0.491792 2.047322e-01 7.205443e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 223 268 - C_Lyso_26 CB_Lyso_33 1 9.389981e-03 7.349226e-05 ; 0.445584 2.999355e-01 4.588328e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 223 269 - C_Lyso_26 CG_Lyso_33 1 4.449064e-03 1.456869e-05 ; 0.385353 3.396697e-01 9.935987e-01 4.953225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 223 270 - C_Lyso_26 CD1_Lyso_33 1 3.266824e-03 7.889911e-06 ; 0.366289 3.381577e-01 9.648100e-01 9.566400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 223 271 - C_Lyso_26 CD2_Lyso_33 1 2.134247e-03 4.343213e-06 ; 0.355982 2.621914e-01 2.202442e-01 3.067500e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 223 272 - O_Lyso_26 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 224 - O_Lyso_26 CB_Lyso_27 1 0.000000e+00 1.239254e-06 ; 0.321931 -1.239254e-06 1.000000e+00 9.999989e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 224 227 - O_Lyso_26 CG1_Lyso_27 1 0.000000e+00 6.542549e-06 ; 0.369810 -6.542549e-06 9.938228e-01 4.955459e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 224 228 - O_Lyso_26 CG2_Lyso_27 1 0.000000e+00 2.975008e-05 ; 0.419557 -2.975008e-05 6.829001e-01 2.629624e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 224 229 - O_Lyso_26 CD_Lyso_27 1 5.335802e-04 8.829783e-07 ; 0.343921 8.061008e-02 5.889007e-01 1.228254e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 224 230 - O_Lyso_26 C_Lyso_27 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.974094e-01 9.960310e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 224 231 - O_Lyso_26 O_Lyso_27 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.647125e-01 9.538959e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 224 232 - O_Lyso_26 N_Lyso_28 1 0.000000e+00 1.907500e-06 ; 0.333712 -1.907500e-06 9.357250e-05 8.185341e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 224 233 - O_Lyso_26 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 236 - O_Lyso_26 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 244 - O_Lyso_26 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 248 - O_Lyso_26 O_Lyso_31 1 7.000053e-03 3.617092e-05 ; 0.415792 3.386750e-01 9.745635e-01 2.116850e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 224 258 - O_Lyso_26 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 266 - O_Lyso_26 CA_Lyso_33 1 0.000000e+00 6.671478e-06 ; 0.370412 -6.671478e-06 2.443500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 224 268 - O_Lyso_26 CG_Lyso_33 1 6.396751e-03 3.209767e-05 ; 0.413764 3.187024e-01 6.609090e-01 2.585050e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 224 270 - O_Lyso_26 CD1_Lyso_33 1 2.695442e-03 5.560381e-06 ; 0.356790 3.266596e-01 7.715080e-01 7.494475e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 224 271 - O_Lyso_26 CD2_Lyso_33 1 1.043127e-03 1.984428e-06 ; 0.352006 1.370817e-01 1.933528e-02 4.688225e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 224 272 - O_Lyso_26 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 274 - O_Lyso_26 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 281 - O_Lyso_26 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 290 - O_Lyso_26 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 296 - O_Lyso_26 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 303 - O_Lyso_26 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 309 - O_Lyso_26 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 317 - O_Lyso_26 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 322 - O_Lyso_26 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 325 - O_Lyso_26 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 330 - O_Lyso_26 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 335 - O_Lyso_26 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 344 - O_Lyso_26 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 350 - O_Lyso_26 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 356 - O_Lyso_26 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 357 - O_Lyso_26 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 359 - O_Lyso_26 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 367 - O_Lyso_26 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 372 - O_Lyso_26 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 373 - O_Lyso_26 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 375 - O_Lyso_26 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 384 - O_Lyso_26 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 389 - O_Lyso_26 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 397 - O_Lyso_26 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 401 - O_Lyso_26 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 412 - O_Lyso_26 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 417 - O_Lyso_26 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 420 - O_Lyso_26 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 427 - O_Lyso_26 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 432 - O_Lyso_26 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 435 - O_Lyso_26 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 439 - O_Lyso_26 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 446 - O_Lyso_26 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 454 - O_Lyso_26 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 461 - O_Lyso_26 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 470 - O_Lyso_26 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 475 - O_Lyso_26 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 476 - O_Lyso_26 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 478 - O_Lyso_26 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 484 - O_Lyso_26 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 485 - O_Lyso_26 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 487 - O_Lyso_26 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 492 - O_Lyso_26 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 498 - O_Lyso_26 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 499 - O_Lyso_26 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 501 - O_Lyso_26 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 510 - O_Lyso_26 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 518 - O_Lyso_26 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 529 - O_Lyso_26 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 534 - O_Lyso_26 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 537 - O_Lyso_26 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 543 - O_Lyso_26 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 546 - O_Lyso_26 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 551 - O_Lyso_26 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 552 - O_Lyso_26 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 554 - O_Lyso_26 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 561 - O_Lyso_26 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 566 - O_Lyso_26 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 567 - O_Lyso_26 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 569 - O_Lyso_26 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 574 - O_Lyso_26 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 579 - O_Lyso_26 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 586 - O_Lyso_26 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 597 - O_Lyso_26 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 601 - O_Lyso_26 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 609 - O_Lyso_26 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 617 - O_Lyso_26 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 628 - O_Lyso_26 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 633 - O_Lyso_26 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 636 - O_Lyso_26 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 641 - O_Lyso_26 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 650 - O_Lyso_26 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 658 - O_Lyso_26 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 667 - O_Lyso_26 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 674 - O_Lyso_26 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 681 - O_Lyso_26 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 693 - O_Lyso_26 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 698 - O_Lyso_26 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 699 - O_Lyso_26 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 701 - O_Lyso_26 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 707 - O_Lyso_26 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 715 - O_Lyso_26 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 720 - O_Lyso_26 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 721 - O_Lyso_26 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 723 - O_Lyso_26 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 728 - O_Lyso_26 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 735 - O_Lyso_26 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 746 - O_Lyso_26 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 757 - O_Lyso_26 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 762 - O_Lyso_26 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 767 - O_Lyso_26 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 772 - O_Lyso_26 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 780 - O_Lyso_26 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 785 - O_Lyso_26 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 788 - O_Lyso_26 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 796 - O_Lyso_26 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 803 - O_Lyso_26 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 814 - O_Lyso_26 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 820 - O_Lyso_26 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 823 - O_Lyso_26 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 831 - O_Lyso_26 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 835 - O_Lyso_26 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 841 - O_Lyso_26 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 842 - O_Lyso_26 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 844 - O_Lyso_26 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 851 - O_Lyso_26 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 855 - O_Lyso_26 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 862 - O_Lyso_26 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 867 - O_Lyso_26 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 871 - O_Lyso_26 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 882 - O_Lyso_26 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 889 - O_Lyso_26 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 894 - O_Lyso_26 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 897 - O_Lyso_26 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 903 - O_Lyso_26 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 911 - O_Lyso_26 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 922 - O_Lyso_26 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 930 - O_Lyso_26 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 938 - O_Lyso_26 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 944 - O_Lyso_26 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 947 - O_Lyso_26 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 953 - O_Lyso_26 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 956 - O_Lyso_26 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 965 - O_Lyso_26 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 976 - O_Lyso_26 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 990 - O_Lyso_26 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 995 - O_Lyso_26 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 996 - O_Lyso_26 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 998 - O_Lyso_26 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1004 - O_Lyso_26 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1005 - O_Lyso_26 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1007 - O_Lyso_26 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1012 - O_Lyso_26 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1017 - O_Lyso_26 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1024 - O_Lyso_26 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1029 - O_Lyso_26 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1032 - O_Lyso_26 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1040 - O_Lyso_26 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1045 - O_Lyso_26 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1054 - O_Lyso_26 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1060 - O_Lyso_26 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1071 - O_Lyso_26 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1085 - O_Lyso_26 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1097 - O_Lyso_26 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1102 - O_Lyso_26 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1105 - O_Lyso_26 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1111 - O_Lyso_26 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1114 - O_Lyso_26 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1121 - O_Lyso_26 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1128 - O_Lyso_26 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1133 - O_Lyso_26 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1136 - O_Lyso_26 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1147 - O_Lyso_26 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1152 - O_Lyso_26 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1161 - O_Lyso_26 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1172 - O_Lyso_26 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1179 - O_Lyso_26 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1187 - O_Lyso_26 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1194 - O_Lyso_26 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1201 - O_Lyso_26 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1206 - O_Lyso_26 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1217 - O_Lyso_26 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1224 - O_Lyso_26 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1228 - O_Lyso_26 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1235 - O_Lyso_26 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1249 - O_Lyso_26 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1254 - O_Lyso_26 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1255 - O_Lyso_26 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1257 - O_Lyso_26 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1262 - O_Lyso_26 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 224 1274 - O_Lyso_26 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1283 - O_Lyso_26 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 224 1284 - N_Lyso_27 CD_Lyso_27 1 0.000000e+00 3.466135e-05 ; 0.424933 -3.466135e-05 8.777065e-01 9.390739e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 225 230 - N_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.363170e-05 ; 0.393139 -1.363170e-05 8.996864e-01 9.674599e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 225 234 - N_Lyso_27 C_Lyso_28 1 0.000000e+00 2.336890e-06 ; 0.339406 -2.336890e-06 1.420000e-06 2.880571e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 225 235 - N_Lyso_27 CA_Lyso_30 1 6.813373e-03 4.393648e-05 ; 0.431430 2.641430e-01 2.287630e-01 1.735775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 225 246 - N_Lyso_27 C_Lyso_30 1 4.687203e-03 2.059938e-05 ; 0.404722 2.666327e-01 2.401106e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 225 247 - N_Lyso_27 N_Lyso_31 1 3.104344e-03 7.176556e-06 ; 0.363628 3.357095e-01 9.199543e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 225 249 - N_Lyso_27 CA_Lyso_31 1 5.201397e-03 1.989304e-05 ; 0.395455 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 225 250 - N_Lyso_27 CB_Lyso_31 1 6.177048e-03 2.814506e-05 ; 0.407165 3.389221e-01 9.792572e-01 9.716500e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 225 251 - N_Lyso_27 CG_Lyso_31 1 0.000000e+00 2.592433e-06 ; 0.342354 -2.592433e-06 1.159750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 225 252 - N_Lyso_27 CD2_Lyso_31 1 0.000000e+00 1.983363e-06 ; 0.334799 -1.983363e-06 1.674750e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 225 254 - N_Lyso_27 C_Lyso_31 1 2.711841e-03 5.407446e-06 ; 0.354776 3.399978e-01 9.999574e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 225 257 - N_Lyso_27 O_Lyso_31 1 3.959525e-04 1.152783e-07 ; 0.257445 3.399997e-01 9.999944e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 225 258 - N_Lyso_27 N_Lyso_32 1 0.000000e+00 1.234928e-06 ; 0.321838 -1.234928e-06 8.891000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 225 259 - N_Lyso_27 CA_Lyso_32 1 1.106039e-02 1.223500e-04 ; 0.472033 2.499636e-01 1.736364e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 225 260 - N_Lyso_27 N_Lyso_33 1 0.000000e+00 1.350836e-06 ; 0.324253 -1.350836e-06 3.704500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 225 267 - N_Lyso_27 CB_Lyso_33 1 3.086182e-03 1.626912e-05 ; 0.417180 1.463589e-01 2.315775e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 225 269 - N_Lyso_27 CG_Lyso_33 1 5.103509e-03 1.920679e-05 ; 0.394395 3.390182e-01 9.810887e-01 2.499625e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 225 270 - N_Lyso_27 CD1_Lyso_33 1 4.768152e-03 1.702892e-05 ; 0.390966 3.337745e-01 8.859838e-01 2.501600e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 225 271 - N_Lyso_27 CD2_Lyso_33 1 2.438438e-03 5.620412e-06 ; 0.363448 2.644816e-01 2.302743e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 225 272 - CA_Lyso_27 C_Lyso_28 1 0.000000e+00 1.105170e-05 ; 0.386325 -1.105170e-05 1.000000e+00 9.999949e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 235 - CA_Lyso_27 O_Lyso_28 1 0.000000e+00 1.291816e-05 ; 0.391381 -1.291816e-05 9.144472e-01 7.542439e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 226 236 - CA_Lyso_27 N_Lyso_29 1 0.000000e+00 4.071887e-05 ; 0.430675 -4.071887e-05 7.242533e-01 2.632871e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 226 237 - CA_Lyso_27 CA_Lyso_29 1 0.000000e+00 1.403507e-04 ; 0.477457 -1.403507e-04 8.852598e-01 2.631276e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 238 - CA_Lyso_27 C_Lyso_29 1 0.000000e+00 1.911846e-05 ; 0.404378 -1.911846e-05 2.238066e-02 1.560224e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 243 - CA_Lyso_27 N_Lyso_30 1 8.255660e-03 8.170581e-05 ; 0.463358 2.085406e-01 4.137049e-01 7.170682e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 226 245 - CA_Lyso_27 CA_Lyso_30 1 1.638572e-02 2.811339e-04 ; 0.507857 2.387579e-01 7.973107e-01 7.679127e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 226 246 - CA_Lyso_27 C_Lyso_30 1 1.624044e-02 2.147302e-04 ; 0.486276 3.070736e-01 5.271515e-01 1.621725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 247 - CA_Lyso_27 N_Lyso_31 1 7.869729e-03 4.554504e-05 ; 0.423721 3.399527e-01 9.990799e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 226 249 - CA_Lyso_27 CA_Lyso_31 1 1.255055e-02 1.158208e-04 ; 0.457988 3.399999e-01 9.999976e-01 6.696400e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 250 - CA_Lyso_27 CB_Lyso_31 1 7.950445e-03 5.597220e-05 ; 0.437788 2.823258e-01 9.999950e-01 4.128102e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 226 251 - CA_Lyso_27 CG_Lyso_31 1 1.122457e-02 1.685180e-04 ; 0.496683 1.869103e-01 5.095113e-02 1.081362e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 252 - CA_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.204943e-05 ; 0.389117 -1.204943e-05 3.299175e-04 1.302555e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 226 253 - CA_Lyso_27 CD2_Lyso_31 1 7.460173e-03 1.092037e-04 ; 0.494593 1.274091e-01 4.534277e-02 3.806582e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 254 - CA_Lyso_27 C_Lyso_31 1 1.083488e-02 8.632397e-05 ; 0.446908 3.399826e-01 9.996613e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 226 257 - CA_Lyso_27 O_Lyso_31 1 2.984801e-03 6.550761e-06 ; 0.360492 3.400000e-01 1.000000e+00 2.799775e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 226 258 - CA_Lyso_27 CA_Lyso_32 1 2.243676e-02 7.835826e-04 ; 0.571725 1.606111e-01 3.055318e-02 4.191250e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 260 - CA_Lyso_27 CA_Lyso_33 1 1.049219e-02 3.286860e-04 ; 0.561460 8.373201e-02 6.851902e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 268 - CA_Lyso_27 CB_Lyso_33 1 1.302069e-02 2.400327e-04 ; 0.513972 1.765783e-01 4.167739e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 226 269 - CA_Lyso_27 CG_Lyso_33 1 1.367919e-02 1.408848e-04 ; 0.466445 3.320449e-01 9.969903e-01 1.565180e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 270 - CA_Lyso_27 CD1_Lyso_33 1 9.321341e-03 7.097705e-05 ; 0.443547 3.060404e-01 9.720826e-01 2.530375e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 271 - CA_Lyso_27 CD2_Lyso_33 1 1.263165e-02 1.386053e-04 ; 0.471397 2.877931e-01 6.623098e-01 2.458342e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 272 - CA_Lyso_27 CG_Lyso_46 1 2.123763e-02 7.319114e-04 ; 0.570460 1.540614e-01 2.689949e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 363 - CA_Lyso_27 CD1_Lyso_46 1 1.913106e-02 3.403943e-04 ; 0.510945 2.688040e-01 2.504658e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 364 - CA_Lyso_27 CD2_Lyso_46 1 1.556005e-02 2.996112e-04 ; 0.517715 2.020245e-01 6.835869e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 365 - CA_Lyso_27 CB_Lyso_58 1 0.000000e+00 1.117341e-04 ; 0.468470 -1.117341e-04 1.276750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 449 - CA_Lyso_27 CG1_Lyso_58 1 2.355433e-02 5.333673e-04 ; 0.531895 2.600489e-01 2.112571e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 226 450 - CA_Lyso_27 CG2_Lyso_58 1 0.000000e+00 4.073531e-05 ; 0.430689 -4.073531e-05 1.182250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 451 - CA_Lyso_27 CD_Lyso_58 1 1.927771e-02 2.797573e-04 ; 0.493880 3.321005e-01 8.576067e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 452 - CA_Lyso_27 CA_Lyso_63 1 0.000000e+00 1.430519e-04 ; 0.478216 -1.430519e-04 5.425000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 489 - CA_Lyso_27 CB_Lyso_63 1 0.000000e+00 4.528450e-05 ; 0.434506 -4.528450e-05 3.330000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 490 - CA_Lyso_27 CG_Lyso_66 1 0.000000e+00 7.571510e-05 ; 0.453522 -7.571510e-05 4.827450e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 226 514 - CA_Lyso_27 CD1_Lyso_66 1 1.900281e-02 3.407206e-04 ; 0.511599 2.649582e-01 2.324181e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 515 - CA_Lyso_27 CD2_Lyso_66 1 1.575430e-02 2.620987e-04 ; 0.505255 2.367410e-01 1.342688e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 226 516 - CB_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.620547e-05 ; 0.398846 -1.620547e-05 1.000000e+00 9.999775e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 234 - CB_Lyso_27 C_Lyso_28 1 0.000000e+00 3.385198e-05 ; 0.424097 -3.385198e-05 8.341701e-01 6.750139e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 227 235 - CB_Lyso_27 O_Lyso_28 1 0.000000e+00 8.135252e-06 ; 0.376586 -8.135252e-06 5.920000e-06 4.148841e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 227 236 - CB_Lyso_27 CA_Lyso_30 1 0.000000e+00 4.046363e-05 ; 0.430449 -4.046363e-05 2.830500e-05 1.780679e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 246 - CB_Lyso_27 N_Lyso_31 1 8.623107e-03 1.000041e-04 ; 0.475765 1.858872e-01 4.994757e-02 3.377625e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 227 249 - CB_Lyso_27 CA_Lyso_31 1 1.896271e-02 3.260403e-04 ; 0.508037 2.757208e-01 9.996179e-01 4.692085e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 250 - CB_Lyso_27 CB_Lyso_31 1 9.615261e-03 8.980920e-05 ; 0.458909 2.573602e-01 9.993002e-01 6.703225e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 251 - CB_Lyso_27 CG_Lyso_31 1 1.322435e-02 1.860528e-04 ; 0.491334 2.349915e-01 1.596420e-01 1.654392e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 227 252 - CB_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.096655e-05 ; 0.386076 -1.096655e-05 2.025210e-03 4.016690e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 227 253 - CB_Lyso_27 CD2_Lyso_31 1 1.089562e-02 1.296625e-04 ; 0.477816 2.288913e-01 3.188810e-01 3.720802e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 227 254 - CB_Lyso_27 CE1_Lyso_31 1 0.000000e+00 2.367725e-05 ; 0.411650 -2.367725e-05 1.825500e-05 3.970840e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 227 255 - CB_Lyso_27 NE2_Lyso_31 1 0.000000e+00 1.886593e-05 ; 0.403930 -1.886593e-05 7.500000e-06 2.850540e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 227 256 - CB_Lyso_27 C_Lyso_31 1 1.601015e-02 1.990504e-04 ; 0.481313 3.219348e-01 7.037831e-01 4.998300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 227 257 - CB_Lyso_27 O_Lyso_31 1 5.168729e-03 1.966331e-05 ; 0.395105 3.396650e-01 9.935063e-01 9.572825e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 227 258 - CB_Lyso_27 CA_Lyso_32 1 0.000000e+00 7.017607e-05 ; 0.450660 -7.017607e-05 8.439650e-04 1.223117e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 260 - CB_Lyso_27 N_Lyso_33 1 0.000000e+00 1.035207e-05 ; 0.384225 -1.035207e-05 1.191350e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 227 267 - CB_Lyso_27 CA_Lyso_33 1 2.885411e-02 8.978800e-04 ; 0.560835 2.318126e-01 1.219986e-01 2.498600e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 268 - CB_Lyso_27 CB_Lyso_33 1 2.228692e-02 3.955718e-04 ; 0.510735 3.139169e-01 6.021821e-01 3.491175e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 269 - CB_Lyso_27 CG_Lyso_33 1 5.292412e-03 2.233809e-05 ; 0.402006 3.134738e-01 9.999652e-01 2.252640e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 270 - CB_Lyso_27 CD1_Lyso_33 1 2.945658e-03 6.830357e-06 ; 0.363812 3.175859e-01 9.951989e-01 2.069615e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 271 - CB_Lyso_27 CD2_Lyso_33 1 4.927251e-03 2.027367e-05 ; 0.400302 2.993760e-01 9.946144e-01 2.947255e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 272 - CB_Lyso_27 CA_Lyso_46 1 2.068203e-02 7.085265e-04 ; 0.569894 1.509282e-01 2.530953e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 361 - CB_Lyso_27 CB_Lyso_46 1 2.401610e-02 5.069026e-04 ; 0.525699 2.844594e-01 3.395927e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 362 - CB_Lyso_27 CG_Lyso_46 1 1.771357e-02 2.307282e-04 ; 0.485064 3.399785e-01 9.995817e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 363 - CB_Lyso_27 CD1_Lyso_46 1 5.192857e-03 1.982845e-05 ; 0.395349 3.399883e-01 9.997727e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 364 - CB_Lyso_27 CD2_Lyso_46 1 8.969412e-03 5.916884e-05 ; 0.433067 3.399186e-01 9.984178e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 365 - CB_Lyso_27 CG1_Lyso_50 1 0.000000e+00 4.522543e-05 ; 0.434459 -4.522543e-05 8.283750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 393 - CB_Lyso_27 CD_Lyso_50 1 0.000000e+00 2.828323e-05 ; 0.417793 -2.828323e-05 3.792250e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 395 - CB_Lyso_27 CA_Lyso_56 1 0.000000e+00 5.111936e-05 ; 0.438917 -5.111936e-05 2.433750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 437 - CB_Lyso_27 O_Lyso_56 1 0.000000e+00 6.127608e-06 ; 0.367796 -6.127608e-06 5.807500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 227 439 - CB_Lyso_27 CA_Lyso_57 1 0.000000e+00 1.662084e-04 ; 0.484233 -1.662084e-04 5.250000e-08 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 441 - CB_Lyso_27 CA_Lyso_58 1 0.000000e+00 1.033596e-04 ; 0.465439 -1.033596e-04 2.971000e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 448 - CB_Lyso_27 CB_Lyso_58 1 3.654330e-02 1.068115e-03 ; 0.555011 3.125628e-01 5.865327e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 449 - CB_Lyso_27 CG1_Lyso_58 1 1.493346e-02 1.641918e-04 ; 0.471554 3.395543e-01 9.913697e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 227 450 - CB_Lyso_27 CG2_Lyso_58 1 1.888751e-02 3.130995e-04 ; 0.504953 2.848439e-01 3.421416e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 451 - CB_Lyso_27 CD_Lyso_58 1 6.882298e-03 3.483000e-05 ; 0.414353 3.399801e-01 9.996126e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 452 - CB_Lyso_27 CA_Lyso_63 1 0.000000e+00 6.869269e-05 ; 0.449858 -6.869269e-05 9.801575e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 489 - CB_Lyso_27 CB_Lyso_63 1 0.000000e+00 3.050441e-05 ; 0.420433 -3.050441e-05 2.042800e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 490 - CB_Lyso_27 CG_Lyso_66 1 3.447481e-02 1.088131e-03 ; 0.562164 2.730629e-01 2.720912e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 227 514 - CB_Lyso_27 CD1_Lyso_66 1 1.137839e-02 1.010202e-04 ; 0.455045 3.204006e-01 6.830970e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 515 - CB_Lyso_27 CD2_Lyso_66 1 9.325976e-03 8.142103e-05 ; 0.453775 2.670497e-01 2.420654e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 227 516 - CG1_Lyso_27 O_Lyso_27 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.996773e-01 9.837254e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 228 232 - CG1_Lyso_27 N_Lyso_28 1 0.000000e+00 1.085895e-06 ; 0.318407 -1.085895e-06 1.000000e+00 9.883586e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 228 233 - CG1_Lyso_27 CA_Lyso_28 1 0.000000e+00 6.064550e-06 ; 0.367480 -6.064550e-06 9.999919e-01 4.645521e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 234 - CG1_Lyso_27 C_Lyso_28 1 0.000000e+00 1.089354e-04 ; 0.467481 -1.089354e-04 8.471232e-03 1.634623e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 228 235 - CG1_Lyso_27 CA_Lyso_33 1 0.000000e+00 5.688240e-05 ; 0.442841 -5.688240e-05 7.347500e-06 2.500250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 268 - CG1_Lyso_27 CB_Lyso_33 1 0.000000e+00 1.610993e-05 ; 0.398649 -1.610993e-05 1.009010e-03 2.499050e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 269 - CG1_Lyso_27 CG_Lyso_33 1 1.906364e-02 2.952961e-04 ; 0.499277 3.076764e-01 8.258427e-01 2.082397e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 270 - CG1_Lyso_27 CD1_Lyso_33 1 9.412296e-03 6.859757e-05 ; 0.440320 3.228661e-01 9.077737e-01 1.703595e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 271 - CG1_Lyso_27 CD2_Lyso_33 1 1.139239e-02 1.224799e-04 ; 0.469795 2.649139e-01 2.797892e-01 1.620420e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 272 - CG1_Lyso_27 CA_Lyso_46 1 0.000000e+00 4.227438e-05 ; 0.432023 -4.227438e-05 1.529575e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 361 - CG1_Lyso_27 CB_Lyso_46 1 1.410942e-02 2.185082e-04 ; 0.499260 2.277667e-01 1.127684e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 362 - CG1_Lyso_27 CG_Lyso_46 1 1.092368e-02 8.812704e-05 ; 0.447841 3.385076e-01 9.713973e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 363 - CG1_Lyso_27 CD1_Lyso_46 1 3.400560e-03 8.546703e-06 ; 0.368730 3.382536e-01 9.666099e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 364 - CG1_Lyso_27 CD2_Lyso_46 1 3.758652e-03 1.039106e-05 ; 0.374632 3.398945e-01 9.979504e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 365 - CG1_Lyso_27 CG1_Lyso_50 1 0.000000e+00 1.969658e-05 ; 0.405383 -1.969658e-05 2.171975e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 393 - CG1_Lyso_27 CD_Lyso_50 1 0.000000e+00 1.216843e-05 ; 0.389436 -1.216843e-05 9.268825e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 395 - CG1_Lyso_27 CA_Lyso_56 1 0.000000e+00 1.592883e-05 ; 0.398274 -1.592883e-05 1.090377e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 437 - CG1_Lyso_27 C_Lyso_56 1 4.598190e-03 4.767333e-05 ; 0.466962 1.108762e-01 1.161567e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 228 438 - CG1_Lyso_27 O_Lyso_56 1 5.022817e-03 2.501365e-05 ; 0.413242 2.521492e-01 1.811749e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 228 439 - CG1_Lyso_27 CA_Lyso_57 1 2.239493e-02 4.879150e-04 ; 0.528485 2.569777e-01 1.990098e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 441 - CG1_Lyso_27 C_Lyso_57 1 0.000000e+00 8.485199e-06 ; 0.377910 -8.485199e-06 1.423950e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 228 445 - CG1_Lyso_27 N_Lyso_58 1 3.505638e-03 2.734838e-05 ; 0.445342 1.123421e-01 1.195154e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 228 447 - CG1_Lyso_27 CA_Lyso_58 1 2.490743e-02 5.191220e-04 ; 0.524594 2.987640e-01 4.484990e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 448 - CG1_Lyso_27 CB_Lyso_58 1 1.219175e-02 1.093228e-04 ; 0.455800 3.399078e-01 9.982083e-01 1.084750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 449 - CG1_Lyso_27 CG1_Lyso_58 1 2.679370e-03 5.278704e-06 ; 0.354065 3.399994e-01 9.999892e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 450 - CG1_Lyso_27 CG2_Lyso_58 1 6.859999e-03 3.512717e-05 ; 0.415164 3.349230e-01 9.059933e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 451 - CG1_Lyso_27 CD_Lyso_58 1 1.666522e-03 2.042131e-06 ; 0.327124 3.399997e-01 9.999947e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 452 - CG1_Lyso_27 CA_Lyso_63 1 9.751228e-03 2.202960e-04 ; 0.531689 1.079076e-01 1.096414e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 489 - CG1_Lyso_27 CB_Lyso_66 1 0.000000e+00 2.094188e-05 ; 0.407460 -2.094188e-05 1.274250e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 228 513 - CG1_Lyso_27 CG_Lyso_66 1 1.256208e-02 2.677683e-04 ; 0.526562 1.473343e-01 2.360117e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 228 514 - CG1_Lyso_27 CD1_Lyso_66 1 8.611237e-03 6.488237e-05 ; 0.442769 2.857225e-01 3.480368e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 515 - CG1_Lyso_27 CD2_Lyso_66 1 8.387468e-03 7.511746e-05 ; 0.455706 2.341320e-01 1.276270e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 228 516 - CG2_Lyso_27 O_Lyso_27 1 0.000000e+00 3.845237e-06 ; 0.353788 -3.845237e-06 9.999967e-01 9.373512e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 229 232 - CG2_Lyso_27 N_Lyso_28 1 0.000000e+00 4.932371e-06 ; 0.361206 -4.932371e-06 9.999988e-01 9.852785e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 229 233 - CG2_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.032597e-05 ; 0.384144 -1.032597e-05 9.999936e-01 6.956305e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 234 - CG2_Lyso_27 C_Lyso_28 1 0.000000e+00 4.863069e-06 ; 0.360780 -4.863069e-06 1.789237e-03 3.197209e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 235 - CG2_Lyso_27 N_Lyso_31 1 5.930407e-03 3.971708e-05 ; 0.434159 2.213766e-01 9.959155e-02 9.615175e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 229 249 - CG2_Lyso_27 CA_Lyso_31 1 7.250696e-03 5.092694e-05 ; 0.437617 2.580785e-01 9.990555e-01 6.608622e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 250 - CG2_Lyso_27 CB_Lyso_31 1 2.136413e-03 4.560007e-06 ; 0.358823 2.502332e-01 9.999531e-01 7.704687e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 251 - CG2_Lyso_27 CG_Lyso_31 1 4.093089e-03 1.564833e-05 ; 0.395430 2.676545e-01 8.656629e-01 4.753362e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 252 - CG2_Lyso_27 ND1_Lyso_31 1 0.000000e+00 3.317044e-06 ; 0.349459 -3.317044e-06 1.333160e-02 6.279177e-03 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 229 253 - CG2_Lyso_27 CD2_Lyso_31 1 2.438511e-03 5.811707e-06 ; 0.365480 2.557913e-01 8.797023e-01 6.083765e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 254 - CG2_Lyso_27 CE1_Lyso_31 1 0.000000e+00 5.060661e-06 ; 0.361979 -5.060661e-06 3.099197e-03 8.298095e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 255 - CG2_Lyso_27 NE2_Lyso_31 1 3.832423e-03 2.576555e-05 ; 0.434438 1.425107e-01 8.638170e-02 5.406492e-03 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 229 256 - CG2_Lyso_27 C_Lyso_31 1 7.172725e-03 3.967340e-05 ; 0.420535 3.241970e-01 7.354334e-01 1.238582e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 257 - CG2_Lyso_27 O_Lyso_31 1 2.221169e-03 3.664847e-06 ; 0.343752 3.365482e-01 9.400807e-01 1.352097e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 229 258 - CG2_Lyso_27 N_Lyso_32 1 0.000000e+00 4.157163e-06 ; 0.356095 -4.157163e-06 4.449000e-05 5.082800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 229 259 - CG2_Lyso_27 CA_Lyso_32 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 5.788705e-03 2.487490e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 260 - CG2_Lyso_27 C_Lyso_32 1 0.000000e+00 5.655135e-06 ; 0.365345 -5.655135e-06 3.666700e-04 2.500975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 229 265 - CG2_Lyso_27 N_Lyso_33 1 0.000000e+00 3.025246e-06 ; 0.346787 -3.025246e-06 6.810175e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 229 267 - CG2_Lyso_27 CA_Lyso_33 1 1.608832e-02 2.742523e-04 ; 0.507310 2.359452e-01 1.322072e-01 2.497675e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 268 - CG2_Lyso_27 CB_Lyso_33 1 1.000143e-02 9.035126e-05 ; 0.456365 2.767772e-01 2.924703e-01 6.373900e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 269 - CG2_Lyso_27 CG_Lyso_33 1 3.027679e-03 7.454766e-06 ; 0.367469 3.074154e-01 9.999844e-01 2.534332e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 270 - CG2_Lyso_27 CD1_Lyso_33 1 2.768798e-03 5.940400e-06 ; 0.359132 3.226317e-01 9.958330e-01 1.877392e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 271 - CG2_Lyso_27 CD2_Lyso_33 1 2.268374e-03 4.308570e-06 ; 0.351914 2.985631e-01 9.984297e-01 3.005700e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 272 - CG2_Lyso_27 CA_Lyso_46 1 8.645035e-03 1.802170e-04 ; 0.524612 1.036759e-01 1.009805e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 361 - CG2_Lyso_27 CB_Lyso_46 1 1.151781e-02 1.584647e-04 ; 0.489509 2.092893e-01 7.873085e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 362 - CG2_Lyso_27 CG_Lyso_46 1 1.310593e-02 1.263678e-04 ; 0.461347 3.398123e-01 9.963566e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 363 - CG2_Lyso_27 CD1_Lyso_46 1 2.584609e-03 4.911916e-06 ; 0.351946 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 364 - CG2_Lyso_27 CD2_Lyso_46 1 8.373143e-03 5.344386e-05 ; 0.430693 3.279587e-01 7.912454e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 365 - CG2_Lyso_27 CB_Lyso_49 1 0.000000e+00 1.265293e-05 ; 0.390705 -1.265293e-05 5.934000e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 387 - CG2_Lyso_27 CD_Lyso_50 1 4.163223e-03 4.308861e-05 ; 0.466826 1.005627e-01 9.504875e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 395 - CG2_Lyso_27 CB_Lyso_58 1 1.906496e-02 3.407790e-04 ; 0.511336 2.666482e-01 2.401833e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 449 - CG2_Lyso_27 CG1_Lyso_58 1 1.011495e-02 7.983922e-05 ; 0.446213 3.203696e-01 6.826856e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 450 - CG2_Lyso_27 CG2_Lyso_58 1 1.011212e-02 9.876442e-05 ; 0.462338 2.588356e-01 2.063312e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 451 - CG2_Lyso_27 CD_Lyso_58 1 2.865293e-03 6.058029e-06 ; 0.358256 3.388025e-01 9.769835e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 452 - CG2_Lyso_27 CA_Lyso_63 1 1.055595e-02 2.054743e-04 ; 0.518653 1.355744e-01 1.877677e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 489 - CG2_Lyso_27 CB_Lyso_63 1 0.000000e+00 1.026013e-05 ; 0.383939 -1.026013e-05 3.738100e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 490 - CG2_Lyso_27 CA_Lyso_66 1 0.000000e+00 3.539842e-05 ; 0.425679 -3.539842e-05 5.227000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 512 - CG2_Lyso_27 CB_Lyso_66 1 1.256271e-02 1.376536e-04 ; 0.471285 2.866285e-01 3.542229e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 229 513 - CG2_Lyso_27 CG_Lyso_66 1 1.245803e-02 1.153378e-04 ; 0.458234 3.364084e-01 9.325437e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 229 514 - CG2_Lyso_27 CD1_Lyso_66 1 1.448632e-03 1.609331e-06 ; 0.321821 3.259949e-01 7.615994e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 515 - CG2_Lyso_27 CD2_Lyso_66 1 1.291058e-03 1.484671e-06 ; 0.323679 2.806736e-01 3.154910e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 229 516 - CD_Lyso_27 C_Lyso_27 1 0.000000e+00 4.689677e-06 ; 0.359690 -4.689677e-06 1.000000e+00 9.553637e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 230 231 - CD_Lyso_27 O_Lyso_27 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.969387e-03 2.398787e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 230 232 - CD_Lyso_27 N_Lyso_28 1 3.605977e-04 4.504304e-07 ; 0.328171 7.217024e-02 9.949964e-01 2.445357e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 230 233 - CD_Lyso_27 CA_Lyso_28 1 2.875028e-03 1.970970e-05 ; 0.435853 1.048442e-01 5.818993e-01 7.575940e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 230 234 - CD_Lyso_27 C_Lyso_28 1 0.000000e+00 6.538842e-06 ; 0.369793 -6.538842e-06 5.405000e-06 2.402196e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 230 235 - CD_Lyso_27 CG_Lyso_33 1 1.698535e-02 2.927464e-04 ; 0.508241 2.463754e-01 3.120790e-01 2.591902e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 270 - CD_Lyso_27 CD1_Lyso_33 1 8.148507e-03 5.550525e-05 ; 0.435388 2.990625e-01 7.150168e-01 2.131702e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 271 - CD_Lyso_27 CD2_Lyso_33 1 6.610836e-03 6.497551e-05 ; 0.462824 1.681524e-01 4.327340e-02 1.645017e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 272 - CD_Lyso_27 CA_Lyso_46 1 0.000000e+00 3.582438e-05 ; 0.426103 -3.582438e-05 4.642250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 361 - CD_Lyso_27 CB_Lyso_46 1 1.315349e-02 1.693748e-04 ; 0.484137 2.553720e-01 1.928923e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 230 362 - CD_Lyso_27 CG_Lyso_46 1 7.353430e-03 3.998911e-05 ; 0.419349 3.380479e-01 9.627513e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 363 - CD_Lyso_27 CD1_Lyso_46 1 3.247410e-03 7.866172e-06 ; 0.366469 3.351589e-01 9.101581e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 364 - CD_Lyso_27 CD2_Lyso_46 1 1.590772e-03 1.861128e-06 ; 0.324610 3.399221e-01 9.984863e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 365 - CD_Lyso_27 CG1_Lyso_50 1 0.000000e+00 2.072580e-05 ; 0.407108 -2.072580e-05 6.825000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 230 393 - CD_Lyso_27 CD_Lyso_50 1 0.000000e+00 1.402198e-05 ; 0.394065 -1.402198e-05 2.070250e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 395 - CD_Lyso_27 CB_Lyso_54 1 0.000000e+00 2.830166e-05 ; 0.417815 -2.830166e-05 3.772825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 423 - CD_Lyso_27 CA_Lyso_56 1 1.060057e-02 9.340034e-05 ; 0.454468 3.007805e-01 4.664339e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 230 437 - CD_Lyso_27 C_Lyso_56 1 4.714022e-03 1.721265e-05 ; 0.392412 3.227568e-01 7.151233e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 230 438 - CD_Lyso_27 O_Lyso_56 1 1.349288e-03 1.358468e-06 ; 0.316585 3.350427e-01 9.081046e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 230 439 - CD_Lyso_27 N_Lyso_57 1 5.823506e-03 3.222623e-05 ; 0.420569 2.630871e-01 2.241140e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 230 440 - CD_Lyso_27 CA_Lyso_57 1 1.117672e-02 9.373111e-05 ; 0.450742 3.331849e-01 8.758829e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 441 - CD_Lyso_27 CB_Lyso_57 1 1.294027e-02 2.539721e-04 ; 0.519366 1.648316e-01 3.316647e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 442 - CD_Lyso_27 CG1_Lyso_57 1 0.000000e+00 1.530867e-05 ; 0.396958 -1.530867e-05 7.695000e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 443 - CD_Lyso_27 C_Lyso_57 1 7.585196e-03 5.255168e-05 ; 0.436620 2.737078e-01 2.755247e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 230 445 - CD_Lyso_27 O_Lyso_57 1 0.000000e+00 2.270210e-06 ; 0.338588 -2.270210e-06 4.633250e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 230 446 - CD_Lyso_27 N_Lyso_58 1 5.140573e-03 2.218350e-05 ; 0.403493 2.978058e-01 4.402189e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 230 447 - CD_Lyso_27 CA_Lyso_58 1 1.514837e-02 1.806112e-04 ; 0.477965 3.176343e-01 6.473230e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 448 - CD_Lyso_27 CB_Lyso_58 1 7.909610e-03 4.614029e-05 ; 0.424282 3.389767e-01 9.802984e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 449 - CD_Lyso_27 CG1_Lyso_58 1 2.495550e-03 4.579242e-06 ; 0.349895 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 230 450 - CD_Lyso_27 CG2_Lyso_58 1 3.449676e-03 9.058285e-06 ; 0.371431 3.284360e-01 7.986227e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 451 - CD_Lyso_27 CD_Lyso_58 1 2.678431e-03 5.275657e-06 ; 0.354051 3.399572e-01 9.991675e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 452 - CD_Lyso_27 CA_Lyso_63 1 0.000000e+00 5.692898e-05 ; 0.442872 -5.692898e-05 1.300000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 489 - CD_Lyso_27 CB_Lyso_63 1 0.000000e+00 1.883069e-05 ; 0.403867 -1.883069e-05 5.125000e-07 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 490 - CD_Lyso_27 CG_Lyso_66 1 0.000000e+00 4.912538e-05 ; 0.437464 -4.912538e-05 1.142500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 230 514 - CD_Lyso_27 CD1_Lyso_66 1 5.483060e-03 6.009459e-05 ; 0.471305 1.250693e-01 1.530753e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 515 - CD_Lyso_27 CD2_Lyso_66 1 0.000000e+00 1.007680e-05 ; 0.383363 -1.007680e-05 4.304200e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 230 516 - C_Lyso_27 O_Lyso_28 1 0.000000e+00 2.407422e-06 ; 0.340248 -2.407422e-06 9.999969e-01 8.927719e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 231 236 - C_Lyso_27 N_Lyso_29 1 0.000000e+00 3.635687e-06 ; 0.352140 -3.635687e-06 1.000000e+00 9.228752e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 231 237 - C_Lyso_27 CA_Lyso_29 1 0.000000e+00 7.469055e-06 ; 0.373914 -7.469055e-06 1.000000e+00 6.088586e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 238 - C_Lyso_27 CB_Lyso_29 1 0.000000e+00 1.481939e-05 ; 0.395885 -1.481939e-05 1.890625e-04 1.623739e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 239 - C_Lyso_27 C_Lyso_29 1 3.533494e-03 1.852762e-05 ; 0.416808 1.684725e-01 8.556131e-01 3.232389e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 231 243 - C_Lyso_27 O_Lyso_29 1 0.000000e+00 8.022339e-07 ; 0.310474 -8.022339e-07 8.063000e-05 2.509177e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 231 244 - C_Lyso_27 N_Lyso_30 1 2.694009e-03 7.925750e-06 ; 0.378536 2.289274e-01 9.374625e-01 1.093093e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 231 245 - C_Lyso_27 CA_Lyso_30 1 7.152913e-03 5.109111e-05 ; 0.438844 2.503575e-01 8.643405e-01 6.643707e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 231 246 - C_Lyso_27 C_Lyso_30 1 7.448112e-03 4.683770e-05 ; 0.429627 2.960989e-01 4.258477e-01 4.828500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 231 247 - C_Lyso_27 N_Lyso_31 1 3.107475e-03 7.101085e-06 ; 0.362927 3.399622e-01 9.992652e-01 1.156175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 231 249 - C_Lyso_27 CA_Lyso_31 1 7.245398e-03 3.859988e-05 ; 0.417914 3.399997e-01 9.999945e-01 7.164750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 250 - C_Lyso_27 CB_Lyso_31 1 3.911986e-03 1.296393e-05 ; 0.386121 2.951194e-01 9.999531e-01 3.218767e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 231 251 - C_Lyso_27 CG_Lyso_31 1 0.000000e+00 3.319643e-06 ; 0.349482 -3.319643e-06 2.147525e-04 3.625350e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 231 252 - C_Lyso_27 CD2_Lyso_31 1 0.000000e+00 5.537069e-06 ; 0.364704 -5.537069e-06 1.137500e-06 2.008470e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 231 254 - C_Lyso_27 C_Lyso_31 1 7.189312e-03 4.752677e-05 ; 0.433220 2.718795e-01 2.659013e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 231 257 - C_Lyso_27 O_Lyso_31 1 3.921586e-03 1.216203e-05 ; 0.381877 3.161239e-01 6.285880e-01 2.636750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 231 258 - C_Lyso_27 CG_Lyso_33 1 0.000000e+00 1.974659e-05 ; 0.405469 -1.974659e-05 4.528000e-05 5.280925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 270 - C_Lyso_27 CD2_Lyso_33 1 0.000000e+00 6.814443e-06 ; 0.371067 -6.814443e-06 7.243500e-05 7.939100e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 231 272 - C_Lyso_27 CG1_Lyso_58 1 0.000000e+00 7.368834e-06 ; 0.373494 -7.368834e-06 4.566300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 231 450 - C_Lyso_27 CD_Lyso_58 1 8.397261e-03 6.329306e-05 ; 0.442795 2.785218e-01 3.025627e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 231 452 - C_Lyso_27 CA_Lyso_63 1 0.000000e+00 2.241519e-05 ; 0.409775 -2.241519e-05 1.171750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 489 - C_Lyso_27 CB_Lyso_63 1 0.000000e+00 6.322577e-06 ; 0.368758 -6.322577e-06 1.441375e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 231 490 - C_Lyso_27 CG_Lyso_66 1 0.000000e+00 1.662853e-05 ; 0.399703 -1.662853e-05 2.197125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 231 514 - C_Lyso_27 CD1_Lyso_66 1 5.747315e-03 4.597726e-05 ; 0.447212 1.796085e-01 4.420692e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 231 515 - C_Lyso_27 CD2_Lyso_66 1 5.766402e-03 4.149365e-05 ; 0.439386 2.003402e-01 6.615615e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 231 516 - O_Lyso_27 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 232 - O_Lyso_27 C_Lyso_28 1 0.000000e+00 2.816875e-07 ; 0.284543 -2.816875e-07 1.000000e+00 9.963228e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 235 - O_Lyso_27 O_Lyso_28 1 0.000000e+00 5.831427e-06 ; 0.366281 -5.831427e-06 1.000000e+00 9.584027e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 232 236 - O_Lyso_27 N_Lyso_29 1 0.000000e+00 4.365644e-07 ; 0.295124 -4.365644e-07 9.999979e-01 4.123348e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 232 237 - O_Lyso_27 CA_Lyso_29 1 6.969663e-04 1.571732e-06 ; 0.362127 7.726542e-02 9.999990e-01 2.225827e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 232 238 - O_Lyso_27 CB_Lyso_29 1 0.000000e+00 4.212391e-05 ; 0.431894 -4.212391e-05 1.698428e-02 6.539961e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 232 239 - O_Lyso_27 C_Lyso_29 1 1.004317e-03 1.237043e-06 ; 0.327405 2.038435e-01 9.990151e-01 1.897184e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 243 - O_Lyso_27 O_Lyso_29 1 1.176357e-03 3.110990e-06 ; 0.371872 1.112038e-01 9.812598e-01 1.128927e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 232 244 - O_Lyso_27 N_Lyso_30 1 5.231717e-04 3.097292e-07 ; 0.289772 2.209257e-01 9.994787e-01 1.361604e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 232 245 - O_Lyso_27 CA_Lyso_30 1 1.530526e-03 2.709711e-06 ; 0.347814 2.161217e-01 9.985620e-01 1.493558e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 232 246 - O_Lyso_27 C_Lyso_30 1 2.021449e-03 3.005320e-06 ; 0.337835 3.399184e-01 9.984137e-01 7.338625e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 247 - O_Lyso_27 O_Lyso_30 1 4.254696e-03 2.798544e-05 ; 0.432857 1.617130e-01 5.339080e-01 2.300366e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 232 248 - O_Lyso_27 N_Lyso_31 1 3.658598e-04 9.842160e-08 ; 0.254075 3.400000e-01 1.000000e+00 7.544400e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 232 249 - O_Lyso_27 CA_Lyso_31 1 1.396199e-03 1.487429e-06 ; 0.319581 3.276410e-01 1.000000e+00 1.710270e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 232 250 - O_Lyso_27 CB_Lyso_31 1 7.120357e-04 4.727252e-07 ; 0.295360 2.681234e-01 1.000000e+00 5.441162e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 232 251 - O_Lyso_27 CG_Lyso_31 1 2.436415e-03 9.390233e-06 ; 0.395963 1.580397e-01 4.994971e-02 2.311447e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 252 - O_Lyso_27 CD2_Lyso_31 1 0.000000e+00 1.278703e-06 ; 0.322773 -1.278703e-06 6.419000e-05 2.377207e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 254 - O_Lyso_27 C_Lyso_31 1 3.346472e-03 8.304394e-06 ; 0.367948 3.371370e-01 9.458487e-01 4.357125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 232 257 - O_Lyso_27 O_Lyso_31 1 1.505371e-03 1.958781e-06 ; 0.330413 2.892285e-01 9.999938e-01 3.609575e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 232 258 - O_Lyso_27 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 266 - O_Lyso_27 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 274 - O_Lyso_27 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 281 - O_Lyso_27 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 290 - O_Lyso_27 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 296 - O_Lyso_27 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 303 - O_Lyso_27 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 309 - O_Lyso_27 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 317 - O_Lyso_27 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 322 - O_Lyso_27 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 325 - O_Lyso_27 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 330 - O_Lyso_27 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 335 - O_Lyso_27 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 344 - O_Lyso_27 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 350 - O_Lyso_27 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 356 - O_Lyso_27 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 357 - O_Lyso_27 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 359 - O_Lyso_27 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 367 - O_Lyso_27 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 372 - O_Lyso_27 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 373 - O_Lyso_27 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 375 - O_Lyso_27 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 384 - O_Lyso_27 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 389 - O_Lyso_27 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 397 - O_Lyso_27 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 401 - O_Lyso_27 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 412 - O_Lyso_27 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 417 - O_Lyso_27 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 420 - O_Lyso_27 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 427 - O_Lyso_27 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 432 - O_Lyso_27 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 435 - O_Lyso_27 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 439 - O_Lyso_27 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 446 - O_Lyso_27 CD_Lyso_58 1 0.000000e+00 2.879988e-06 ; 0.345368 -2.879988e-06 3.175000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 232 452 - O_Lyso_27 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 454 - O_Lyso_27 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 461 - O_Lyso_27 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 470 - O_Lyso_27 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 475 - O_Lyso_27 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 476 - O_Lyso_27 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 478 - O_Lyso_27 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 484 - O_Lyso_27 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 485 - O_Lyso_27 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 487 - O_Lyso_27 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 492 - O_Lyso_27 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 498 - O_Lyso_27 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 499 - O_Lyso_27 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 501 - O_Lyso_27 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 510 - O_Lyso_27 CG_Lyso_66 1 0.000000e+00 4.772021e-06 ; 0.360212 -4.772021e-06 5.024650e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 232 514 - O_Lyso_27 CD1_Lyso_66 1 1.596952e-03 7.163212e-06 ; 0.406103 8.900528e-02 7.591787e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 232 515 - O_Lyso_27 CD2_Lyso_66 1 2.305115e-03 8.295012e-06 ; 0.391460 1.601431e-01 3.027642e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 232 516 - O_Lyso_27 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 518 - O_Lyso_27 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 529 - O_Lyso_27 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 534 - O_Lyso_27 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 537 - O_Lyso_27 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 543 - O_Lyso_27 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 546 - O_Lyso_27 OD1_Lyso_70 1 0.000000e+00 4.954992e-06 ; 0.361344 -4.954992e-06 1.385000e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 232 551 - O_Lyso_27 OD2_Lyso_70 1 0.000000e+00 4.954992e-06 ; 0.361344 -4.954992e-06 1.385000e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 232 552 - O_Lyso_27 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 554 - O_Lyso_27 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 561 - O_Lyso_27 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 566 - O_Lyso_27 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 567 - O_Lyso_27 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 569 - O_Lyso_27 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 574 - O_Lyso_27 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 579 - O_Lyso_27 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 586 - O_Lyso_27 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 597 - O_Lyso_27 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 601 - O_Lyso_27 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 609 - O_Lyso_27 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 617 - O_Lyso_27 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 628 - O_Lyso_27 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 633 - O_Lyso_27 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 636 - O_Lyso_27 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 641 - O_Lyso_27 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 650 - O_Lyso_27 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 658 - O_Lyso_27 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 667 - O_Lyso_27 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 674 - O_Lyso_27 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 681 - O_Lyso_27 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 693 - O_Lyso_27 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 698 - O_Lyso_27 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 699 - O_Lyso_27 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 701 - O_Lyso_27 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 707 - O_Lyso_27 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 715 - O_Lyso_27 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 720 - O_Lyso_27 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 721 - O_Lyso_27 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 723 - O_Lyso_27 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 728 - O_Lyso_27 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 735 - O_Lyso_27 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 746 - O_Lyso_27 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 757 - O_Lyso_27 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 762 - O_Lyso_27 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 767 - O_Lyso_27 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 772 - O_Lyso_27 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 780 - O_Lyso_27 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 785 - O_Lyso_27 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 788 - O_Lyso_27 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 796 - O_Lyso_27 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 803 - O_Lyso_27 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 814 - O_Lyso_27 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 820 - O_Lyso_27 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 823 - O_Lyso_27 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 831 - O_Lyso_27 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 835 - O_Lyso_27 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 841 - O_Lyso_27 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 842 - O_Lyso_27 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 844 - O_Lyso_27 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 851 - O_Lyso_27 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 855 - O_Lyso_27 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 862 - O_Lyso_27 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 867 - O_Lyso_27 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 871 - O_Lyso_27 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 882 - O_Lyso_27 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 889 - O_Lyso_27 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 894 - O_Lyso_27 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 897 - O_Lyso_27 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 903 - O_Lyso_27 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 911 - O_Lyso_27 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 922 - O_Lyso_27 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 930 - O_Lyso_27 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 938 - O_Lyso_27 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 944 - O_Lyso_27 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 947 - O_Lyso_27 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 953 - O_Lyso_27 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 956 - O_Lyso_27 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 965 - O_Lyso_27 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 976 - O_Lyso_27 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 990 - O_Lyso_27 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 995 - O_Lyso_27 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 996 - O_Lyso_27 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 998 - O_Lyso_27 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1004 - O_Lyso_27 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1005 - O_Lyso_27 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1007 - O_Lyso_27 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1012 - O_Lyso_27 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1017 - O_Lyso_27 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1024 - O_Lyso_27 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1029 - O_Lyso_27 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1032 - O_Lyso_27 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1040 - O_Lyso_27 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1045 - O_Lyso_27 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1054 - O_Lyso_27 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1060 - O_Lyso_27 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1071 - O_Lyso_27 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1085 - O_Lyso_27 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1097 - O_Lyso_27 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1102 - O_Lyso_27 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1105 - O_Lyso_27 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1111 - O_Lyso_27 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1114 - O_Lyso_27 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1121 - O_Lyso_27 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1128 - O_Lyso_27 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1133 - O_Lyso_27 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1136 - O_Lyso_27 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1147 - O_Lyso_27 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1152 - O_Lyso_27 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1161 - O_Lyso_27 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1172 - O_Lyso_27 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1179 - O_Lyso_27 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1187 - O_Lyso_27 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1194 - O_Lyso_27 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1201 - O_Lyso_27 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1206 - O_Lyso_27 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1217 - O_Lyso_27 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1224 - O_Lyso_27 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1228 - O_Lyso_27 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1235 - O_Lyso_27 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1249 - O_Lyso_27 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1254 - O_Lyso_27 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1255 - O_Lyso_27 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1257 - O_Lyso_27 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1262 - O_Lyso_27 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 232 1274 - O_Lyso_27 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1283 - O_Lyso_27 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 232 1284 - N_Lyso_28 CA_Lyso_29 1 0.000000e+00 1.183367e-05 ; 0.388532 -1.183367e-05 1.000000e+00 9.997761e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 233 238 - N_Lyso_28 CB_Lyso_29 1 0.000000e+00 1.119783e-05 ; 0.386748 -1.119783e-05 3.524500e-05 2.588425e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 233 239 - N_Lyso_28 C_Lyso_29 1 0.000000e+00 3.950694e-06 ; 0.354587 -3.950694e-06 2.804051e-02 4.006959e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 233 243 - N_Lyso_28 N_Lyso_30 1 1.269560e-03 4.709052e-06 ; 0.393441 8.556837e-02 5.150021e-02 9.753988e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 233 245 - N_Lyso_28 N_Lyso_31 1 0.000000e+00 1.804361e-06 ; 0.332170 -1.804361e-06 1.205000e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 233 249 - N_Lyso_28 CB_Lyso_31 1 5.322139e-03 4.018604e-05 ; 0.442926 1.762127e-01 9.993208e-02 3.247767e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 233 251 - N_Lyso_28 CG1_Lyso_58 1 6.431964e-03 4.598750e-05 ; 0.438917 2.248990e-01 1.066521e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 233 450 - N_Lyso_28 CD_Lyso_58 1 4.541121e-03 1.587830e-05 ; 0.389589 3.246850e-01 7.424449e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 233 452 - N_Lyso_28 CA_Lyso_63 1 6.688462e-03 7.524495e-05 ; 0.473360 1.486330e-01 2.420478e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 233 489 - N_Lyso_28 CB_Lyso_63 1 5.866030e-03 3.577262e-05 ; 0.427433 2.404793e-01 1.443928e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 233 490 - N_Lyso_28 CD2_Lyso_66 1 2.199483e-03 1.305149e-05 ; 0.425491 9.266612e-02 8.151920e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 233 516 - CA_Lyso_28 CB_Lyso_29 1 0.000000e+00 3.526494e-05 ; 0.425545 -3.526494e-05 9.999948e-01 9.999974e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 234 239 - CA_Lyso_28 CG1_Lyso_29 1 0.000000e+00 1.346563e-05 ; 0.392737 -1.346563e-05 1.000000e+00 8.215658e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 240 - CA_Lyso_28 CG2_Lyso_29 1 0.000000e+00 1.225367e-05 ; 0.389663 -1.225367e-05 1.537525e-03 4.445972e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 241 - CA_Lyso_28 CD_Lyso_29 1 0.000000e+00 9.169434e-06 ; 0.380360 -9.169434e-06 1.695934e-01 1.681214e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 242 - CA_Lyso_28 C_Lyso_29 1 0.000000e+00 5.087001e-06 ; 0.362136 -5.087001e-06 1.000000e+00 9.999785e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 234 243 - CA_Lyso_28 O_Lyso_29 1 0.000000e+00 2.075173e-05 ; 0.407150 -2.075173e-05 3.501736e-02 4.351242e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 234 244 - CA_Lyso_28 N_Lyso_30 1 0.000000e+00 6.165142e-06 ; 0.367984 -6.165142e-06 9.666436e-01 3.533529e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 234 245 - CA_Lyso_28 CA_Lyso_30 1 0.000000e+00 2.293539e-05 ; 0.410559 -2.293539e-05 2.581454e-01 1.458528e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 246 - CA_Lyso_28 C_Lyso_30 1 0.000000e+00 1.026675e-05 ; 0.383960 -1.026675e-05 1.925000e-07 5.621782e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 234 247 - CA_Lyso_28 N_Lyso_31 1 3.275621e-03 2.583559e-05 ; 0.446157 1.038267e-01 5.439036e-02 7.222762e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 234 249 - CA_Lyso_28 CA_Lyso_31 1 1.361342e-02 3.017758e-04 ; 0.530013 1.535290e-01 4.052317e-01 2.047141e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 234 250 - CA_Lyso_28 CB_Lyso_31 1 8.647805e-03 1.086109e-04 ; 0.482127 1.721387e-01 7.110607e-01 2.501450e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 251 - CA_Lyso_28 CG1_Lyso_58 1 1.460363e-02 1.719468e-04 ; 0.476968 3.100757e-01 5.588415e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 450 - CA_Lyso_28 CD_Lyso_58 1 5.353808e-03 2.119763e-05 ; 0.397744 3.380480e-01 9.627537e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 452 - CA_Lyso_28 N_Lyso_63 1 0.000000e+00 5.396876e-06 ; 0.363925 -5.396876e-06 6.090000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 234 488 - CA_Lyso_28 CA_Lyso_63 1 1.003821e-02 7.410756e-05 ; 0.441267 3.399304e-01 9.986467e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 234 489 - CA_Lyso_28 CB_Lyso_63 1 3.155789e-03 7.324166e-06 ; 0.363866 3.399364e-01 9.987632e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 490 - CA_Lyso_28 C_Lyso_63 1 8.389161e-03 8.182088e-05 ; 0.462229 2.150369e-01 8.804073e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 234 491 - CA_Lyso_28 O_Lyso_63 1 2.699639e-03 1.456152e-05 ; 0.418778 1.251252e-01 1.532420e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 234 492 - CA_Lyso_28 CB_Lyso_66 1 7.689952e-03 1.225137e-04 ; 0.501622 1.206709e-01 1.405274e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 513 - CA_Lyso_28 CG_Lyso_66 1 1.400849e-02 3.011640e-04 ; 0.527313 1.628995e-01 3.194350e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 234 514 - CA_Lyso_28 CD1_Lyso_66 1 9.826051e-03 1.079006e-04 ; 0.471456 2.237043e-01 1.042030e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 515 - CA_Lyso_28 CD2_Lyso_66 1 7.942771e-03 7.150943e-05 ; 0.456105 2.205570e-01 9.801691e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 234 516 - CA_Lyso_28 CA_Lyso_67 1 0.000000e+00 4.718718e-05 ; 0.435999 -4.718718e-05 5.510250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 234 520 - CA_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.907338e-05 ; 0.404299 -1.907338e-05 2.836325e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 234 521 - C_Lyso_28 CG1_Lyso_29 1 0.000000e+00 3.325124e-06 ; 0.349530 -3.325124e-06 9.999992e-01 9.995993e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 235 240 - C_Lyso_28 CG2_Lyso_29 1 0.000000e+00 5.867396e-05 ; 0.443987 -5.867396e-05 9.990990e-01 9.816263e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 235 241 - C_Lyso_28 CD_Lyso_29 1 0.000000e+00 6.251493e-06 ; 0.368410 -6.251493e-06 7.569392e-01 3.754407e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 235 242 - C_Lyso_28 O_Lyso_29 1 0.000000e+00 1.243440e-05 ; 0.390138 -1.243440e-05 8.996329e-01 9.231070e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 235 244 - C_Lyso_28 N_Lyso_30 1 0.000000e+00 2.183957e-06 ; 0.337497 -2.183957e-06 9.999982e-01 9.844579e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 235 245 - C_Lyso_28 CA_Lyso_30 1 0.000000e+00 8.619169e-06 ; 0.378404 -8.619169e-06 9.390886e-01 6.923277e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 235 246 - C_Lyso_28 C_Lyso_30 1 0.000000e+00 1.662583e-06 ; 0.329912 -1.662583e-06 9.962200e-04 4.297959e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 235 247 - C_Lyso_28 N_Lyso_31 1 0.000000e+00 4.401256e-06 ; 0.357793 -4.401256e-06 3.441647e-02 2.254939e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 235 249 - C_Lyso_28 CA_Lyso_31 1 0.000000e+00 9.383867e-05 ; 0.461706 -9.383867e-05 9.237620e-03 2.916390e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 235 250 - C_Lyso_28 CB_Lyso_31 1 0.000000e+00 5.168369e-05 ; 0.439318 -5.168369e-05 1.379526e-02 2.735162e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 235 251 - C_Lyso_28 CA_Lyso_63 1 1.158939e-02 1.512024e-04 ; 0.485195 2.220765e-01 1.009563e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 235 489 - C_Lyso_28 CB_Lyso_63 1 7.215401e-03 4.420213e-05 ; 0.427757 2.944542e-01 4.124434e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 235 490 - C_Lyso_28 C_Lyso_63 1 0.000000e+00 3.571832e-06 ; 0.351621 -3.571832e-06 1.130525e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 235 491 - C_Lyso_28 O_Lyso_63 1 0.000000e+00 1.197639e-06 ; 0.321016 -1.197639e-06 6.943250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 235 492 - C_Lyso_28 CD2_Lyso_66 1 0.000000e+00 6.816420e-06 ; 0.371076 -6.816420e-06 7.223500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 235 516 - C_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.190998e-05 ; 0.388740 -1.190998e-05 3.990000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 235 521 - O_Lyso_28 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 236 - O_Lyso_28 CB_Lyso_29 1 0.000000e+00 1.001570e-05 ; 0.383169 -1.001570e-05 1.000000e+00 9.999899e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 236 239 - O_Lyso_28 CG1_Lyso_29 1 0.000000e+00 2.049012e-06 ; 0.335708 -2.049012e-06 9.961053e-01 5.578384e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 236 240 - O_Lyso_28 CG2_Lyso_29 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.652971e-01 2.838157e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 236 241 - O_Lyso_28 CD_Lyso_29 1 0.000000e+00 2.814042e-06 ; 0.344702 -2.814042e-06 1.724539e-01 1.507957e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 236 242 - O_Lyso_28 C_Lyso_29 1 0.000000e+00 4.670601e-06 ; 0.359568 -4.670601e-06 9.999963e-01 9.940312e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 236 243 - O_Lyso_28 O_Lyso_29 1 0.000000e+00 5.035391e-05 ; 0.438365 -5.035391e-05 7.139708e-01 9.366603e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 236 244 - O_Lyso_28 N_Lyso_30 1 0.000000e+00 1.332729e-06 ; 0.323888 -1.332729e-06 9.471832e-01 7.753168e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 236 245 - O_Lyso_28 CA_Lyso_30 1 0.000000e+00 7.111369e-06 ; 0.372388 -7.111369e-06 2.166055e-01 4.035839e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 236 246 - O_Lyso_28 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 248 - O_Lyso_28 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 258 - O_Lyso_28 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 266 - O_Lyso_28 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 274 - O_Lyso_28 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 281 - O_Lyso_28 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 290 - O_Lyso_28 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 296 - O_Lyso_28 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 303 - O_Lyso_28 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 309 - O_Lyso_28 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 317 - O_Lyso_28 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 322 - O_Lyso_28 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 325 - O_Lyso_28 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 330 - O_Lyso_28 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 335 - O_Lyso_28 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 344 - O_Lyso_28 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 350 - O_Lyso_28 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 356 - O_Lyso_28 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 357 - O_Lyso_28 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 359 - O_Lyso_28 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 367 - O_Lyso_28 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 372 - O_Lyso_28 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 373 - O_Lyso_28 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 375 - O_Lyso_28 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 384 - O_Lyso_28 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 389 - O_Lyso_28 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 397 - O_Lyso_28 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 401 - O_Lyso_28 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 412 - O_Lyso_28 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 417 - O_Lyso_28 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 420 - O_Lyso_28 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 427 - O_Lyso_28 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 432 - O_Lyso_28 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 435 - O_Lyso_28 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 439 - O_Lyso_28 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 446 - O_Lyso_28 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 454 - O_Lyso_28 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 461 - O_Lyso_28 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 470 - O_Lyso_28 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 475 - O_Lyso_28 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 476 - O_Lyso_28 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 478 - O_Lyso_28 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 484 - O_Lyso_28 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 485 - O_Lyso_28 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 487 - O_Lyso_28 CA_Lyso_63 1 0.000000e+00 6.409087e-06 ; 0.369176 -6.409087e-06 3.710250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 236 489 - O_Lyso_28 CB_Lyso_63 1 0.000000e+00 1.613346e-06 ; 0.329087 -1.613346e-06 8.316150e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 236 490 - O_Lyso_28 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 492 - O_Lyso_28 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 498 - O_Lyso_28 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 499 - O_Lyso_28 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 501 - O_Lyso_28 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 510 - O_Lyso_28 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 518 - O_Lyso_28 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 529 - O_Lyso_28 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 534 - O_Lyso_28 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 537 - O_Lyso_28 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 543 - O_Lyso_28 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 546 - O_Lyso_28 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 551 - O_Lyso_28 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 552 - O_Lyso_28 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 554 - O_Lyso_28 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 561 - O_Lyso_28 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 566 - O_Lyso_28 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 567 - O_Lyso_28 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 569 - O_Lyso_28 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 574 - O_Lyso_28 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 579 - O_Lyso_28 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 586 - O_Lyso_28 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 597 - O_Lyso_28 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 601 - O_Lyso_28 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 609 - O_Lyso_28 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 617 - O_Lyso_28 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 628 - O_Lyso_28 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 633 - O_Lyso_28 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 636 - O_Lyso_28 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 641 - O_Lyso_28 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 650 - O_Lyso_28 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 658 - O_Lyso_28 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 667 - O_Lyso_28 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 674 - O_Lyso_28 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 681 - O_Lyso_28 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 693 - O_Lyso_28 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 698 - O_Lyso_28 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 699 - O_Lyso_28 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 701 - O_Lyso_28 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 707 - O_Lyso_28 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 715 - O_Lyso_28 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 720 - O_Lyso_28 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 721 - O_Lyso_28 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 723 - O_Lyso_28 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 728 - O_Lyso_28 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 735 - O_Lyso_28 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 746 - O_Lyso_28 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 757 - O_Lyso_28 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 762 - O_Lyso_28 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 767 - O_Lyso_28 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 772 - O_Lyso_28 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 780 - O_Lyso_28 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 785 - O_Lyso_28 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 788 - O_Lyso_28 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 796 - O_Lyso_28 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 803 - O_Lyso_28 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 814 - O_Lyso_28 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 820 - O_Lyso_28 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 823 - O_Lyso_28 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 831 - O_Lyso_28 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 835 - O_Lyso_28 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 841 - O_Lyso_28 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 842 - O_Lyso_28 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 844 - O_Lyso_28 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 851 - O_Lyso_28 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 855 - O_Lyso_28 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 862 - O_Lyso_28 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 867 - O_Lyso_28 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 871 - O_Lyso_28 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 882 - O_Lyso_28 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 889 - O_Lyso_28 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 894 - O_Lyso_28 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 897 - O_Lyso_28 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 903 - O_Lyso_28 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 911 - O_Lyso_28 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 922 - O_Lyso_28 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 930 - O_Lyso_28 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 938 - O_Lyso_28 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 944 - O_Lyso_28 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 947 - O_Lyso_28 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 953 - O_Lyso_28 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 956 - O_Lyso_28 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 965 - O_Lyso_28 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 976 - O_Lyso_28 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 990 - O_Lyso_28 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 995 - O_Lyso_28 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 996 - O_Lyso_28 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 998 - O_Lyso_28 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1004 - O_Lyso_28 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1005 - O_Lyso_28 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1007 - O_Lyso_28 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1012 - O_Lyso_28 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1017 - O_Lyso_28 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1024 - O_Lyso_28 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1029 - O_Lyso_28 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1032 - O_Lyso_28 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1040 - O_Lyso_28 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1045 - O_Lyso_28 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1054 - O_Lyso_28 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1060 - O_Lyso_28 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1071 - O_Lyso_28 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1085 - O_Lyso_28 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1097 - O_Lyso_28 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1102 - O_Lyso_28 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1105 - O_Lyso_28 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1111 - O_Lyso_28 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1114 - O_Lyso_28 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1121 - O_Lyso_28 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1128 - O_Lyso_28 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1133 - O_Lyso_28 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1136 - O_Lyso_28 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1147 - O_Lyso_28 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1152 - O_Lyso_28 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1161 - O_Lyso_28 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1172 - O_Lyso_28 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1179 - O_Lyso_28 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1187 - O_Lyso_28 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1194 - O_Lyso_28 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1201 - O_Lyso_28 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1206 - O_Lyso_28 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1217 - O_Lyso_28 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1224 - O_Lyso_28 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1228 - O_Lyso_28 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1235 - O_Lyso_28 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1249 - O_Lyso_28 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1254 - O_Lyso_28 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1255 - O_Lyso_28 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1257 - O_Lyso_28 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1262 - O_Lyso_28 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 236 1274 - O_Lyso_28 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1283 - O_Lyso_28 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 236 1284 - N_Lyso_29 CD_Lyso_29 1 0.000000e+00 4.121914e-06 ; 0.355843 -4.121914e-06 9.999984e-01 9.399796e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 237 242 - N_Lyso_29 CA_Lyso_30 1 0.000000e+00 4.027845e-06 ; 0.355159 -4.027845e-06 9.999983e-01 9.761266e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 237 246 - N_Lyso_29 C_Lyso_30 1 0.000000e+00 3.954368e-06 ; 0.354614 -3.954368e-06 2.694189e-02 3.854099e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 237 247 - N_Lyso_29 N_Lyso_31 1 2.233069e-03 7.926104e-06 ; 0.390565 1.572840e-01 2.944440e-01 1.382725e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 237 249 - N_Lyso_29 CA_Lyso_31 1 5.664378e-03 6.421639e-05 ; 0.473968 1.249104e-01 1.030786e-01 9.084427e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 237 250 - N_Lyso_29 CB_Lyso_31 1 4.303858e-03 3.203839e-05 ; 0.441878 1.445390e-01 1.046096e-01 6.294137e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 237 251 - N_Lyso_29 CA_Lyso_63 1 6.851846e-03 6.681096e-05 ; 0.462211 1.756740e-01 4.095088e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 237 489 - N_Lyso_29 CB_Lyso_63 1 4.464164e-03 2.278151e-05 ; 0.414929 2.186944e-01 9.453045e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 237 490 - N_Lyso_29 C_Lyso_63 1 0.000000e+00 1.824780e-06 ; 0.332482 -1.824780e-06 3.356375e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 237 491 - N_Lyso_29 O_Lyso_63 1 0.000000e+00 5.345704e-07 ; 0.300147 -5.345704e-07 6.336450e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 237 492 - N_Lyso_29 CD2_Lyso_66 1 0.000000e+00 4.505969e-06 ; 0.358494 -4.505969e-06 1.919250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 237 516 - N_Lyso_29 CA_Lyso_67 1 0.000000e+00 8.978143e-06 ; 0.379693 -8.978143e-06 3.952100e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 237 520 - N_Lyso_29 CB_Lyso_67 1 3.956593e-03 2.916659e-05 ; 0.441158 1.341828e-01 1.827551e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 237 521 - N_Lyso_29 CG_Lyso_67 1 0.000000e+00 2.391514e-06 ; 0.340060 -2.391514e-06 2.798250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 237 522 - N_Lyso_29 CD1_Lyso_67 1 0.000000e+00 1.517408e-06 ; 0.327410 -1.517408e-06 1.291410e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 237 523 - N_Lyso_29 CD2_Lyso_67 1 0.000000e+00 1.517408e-06 ; 0.327410 -1.517408e-06 1.291410e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 237 524 - CA_Lyso_29 C_Lyso_30 1 0.000000e+00 1.577361e-05 ; 0.397949 -1.577361e-05 1.000000e+00 9.999965e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 247 - CA_Lyso_29 O_Lyso_30 1 0.000000e+00 6.804163e-06 ; 0.371020 -6.804163e-06 8.560750e-05 7.261134e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 238 248 - CA_Lyso_29 N_Lyso_31 1 0.000000e+00 1.063499e-05 ; 0.385089 -1.063499e-05 9.998995e-01 2.882936e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 238 249 - CA_Lyso_29 CA_Lyso_31 1 0.000000e+00 8.067339e-05 ; 0.455926 -8.067339e-05 9.972565e-01 2.865257e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 238 250 - CA_Lyso_29 CB_Lyso_31 1 7.320098e-03 1.387405e-04 ; 0.516354 9.655408e-02 8.204752e-01 1.255059e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 238 251 - CA_Lyso_29 CA_Lyso_63 1 1.971173e-02 6.014083e-04 ; 0.558994 1.615176e-01 3.109656e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 238 489 - CA_Lyso_29 CB_Lyso_63 1 1.215529e-02 2.124045e-04 ; 0.509409 1.739029e-01 3.956457e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 238 490 - CA_Lyso_29 C_Lyso_63 1 0.000000e+00 1.418227e-05 ; 0.394438 -1.418227e-05 7.586000e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 491 - CA_Lyso_29 CA_Lyso_64 1 0.000000e+00 1.185547e-04 ; 0.470789 -1.185547e-04 6.417500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 238 494 - CA_Lyso_29 CG_Lyso_66 1 0.000000e+00 1.570289e-04 ; 0.481946 -1.570289e-04 1.325000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 238 514 - CA_Lyso_29 CA_Lyso_67 1 3.309318e-02 9.483955e-04 ; 0.553191 2.886871e-01 3.686903e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 238 520 - CA_Lyso_29 CB_Lyso_67 1 1.911113e-02 2.918193e-04 ; 0.498086 3.128950e-01 5.903334e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 238 521 - CA_Lyso_29 CG_Lyso_67 1 1.154167e-02 1.281561e-04 ; 0.472330 2.598591e-01 2.104788e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 522 - CA_Lyso_29 CD1_Lyso_67 1 1.004423e-02 8.390660e-05 ; 0.450450 3.005919e-01 4.647271e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 523 - CA_Lyso_29 CD2_Lyso_67 1 1.004423e-02 8.390660e-05 ; 0.450450 3.005919e-01 4.647271e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 524 - CA_Lyso_29 CE1_Lyso_67 1 1.187758e-02 1.356052e-04 ; 0.474524 2.600877e-01 2.114165e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 525 - CA_Lyso_29 CE2_Lyso_67 1 1.187758e-02 1.356052e-04 ; 0.474524 2.600877e-01 2.114165e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 526 - CA_Lyso_29 CZ_Lyso_67 1 5.470308e-03 7.629913e-05 ; 0.490627 9.804919e-02 9.051490e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 238 527 - CA_Lyso_29 OD1_Lyso_70 1 0.000000e+00 5.714327e-06 ; 0.365662 -5.714327e-06 1.318250e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 238 551 - CA_Lyso_29 OD2_Lyso_70 1 0.000000e+00 5.714327e-06 ; 0.365662 -5.714327e-06 1.318250e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 238 552 - CA_Lyso_29 CD1_Lyso_104 1 5.810955e-02 7.989612e-04 ; 0.489455 1.056597e+00 1.281465e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 238 808 - CA_Lyso_29 CD2_Lyso_104 1 5.810955e-02 7.989612e-04 ; 0.489455 1.056597e+00 1.281465e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 238 809 - CA_Lyso_29 CE1_Lyso_104 1 8.738619e-02 9.934500e-04 ; 0.474188 1.921674e+00 8.913183e-02 1.248175e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 238 810 - CA_Lyso_29 CE2_Lyso_104 1 8.738619e-02 9.934500e-04 ; 0.474188 1.921674e+00 8.913183e-02 1.248175e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 238 811 - CA_Lyso_29 CZ_Lyso_104 1 8.351863e-02 9.233181e-04 ; 0.471985 1.888667e+00 8.277409e-02 8.446350e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 238 812 - CB_Lyso_29 CA_Lyso_30 1 0.000000e+00 6.029637e-05 ; 0.444998 -6.029637e-05 9.999909e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 239 246 - CB_Lyso_29 C_Lyso_30 1 0.000000e+00 1.269440e-04 ; 0.473479 -1.269440e-04 1.183875e-01 6.766638e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 247 - CB_Lyso_29 N_Lyso_31 1 0.000000e+00 6.040500e-06 ; 0.367358 -6.040500e-06 4.922197e-03 1.511999e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 239 249 - CB_Lyso_29 CA_Lyso_31 1 0.000000e+00 1.079949e-03 ; 0.565957 -1.079949e-03 1.029349e-02 1.616084e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 239 250 - CB_Lyso_29 CB_Lyso_31 1 0.000000e+00 2.664497e-05 ; 0.415720 -2.664497e-05 1.838015e-03 8.919437e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 239 251 - CB_Lyso_29 CA_Lyso_63 1 2.042638e-02 5.512980e-04 ; 0.547687 1.892066e-01 5.327777e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 239 489 - CB_Lyso_29 CB_Lyso_63 1 1.149883e-02 1.801094e-04 ; 0.500204 1.835315e-01 4.771117e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 239 490 - CB_Lyso_29 C_Lyso_63 1 7.268578e-03 9.168209e-05 ; 0.482472 1.440636e-01 2.214691e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 491 - CB_Lyso_29 O_Lyso_63 1 4.161745e-03 2.592219e-05 ; 0.428943 1.670395e-01 3.462144e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 239 492 - CB_Lyso_29 N_Lyso_64 1 0.000000e+00 1.091216e-05 ; 0.385916 -1.091216e-05 7.307000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 239 493 - CB_Lyso_29 CA_Lyso_64 1 1.876672e-02 5.611359e-04 ; 0.557117 1.569093e-01 2.843116e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 239 494 - CB_Lyso_29 CA_Lyso_67 1 2.270382e-02 3.890476e-04 ; 0.507751 3.312343e-01 8.432838e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 239 520 - CB_Lyso_29 CB_Lyso_67 1 6.854046e-03 3.468345e-05 ; 0.414345 3.386194e-01 9.735108e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 239 521 - CB_Lyso_29 CG_Lyso_67 1 4.330656e-03 1.389656e-05 ; 0.384054 3.373962e-01 9.506284e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 522 - CB_Lyso_29 CD1_Lyso_67 1 2.372282e-03 4.433599e-06 ; 0.350966 3.173336e-01 6.435497e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 523 - CB_Lyso_29 CD2_Lyso_67 1 2.372282e-03 4.433599e-06 ; 0.350966 3.173336e-01 6.435497e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 524 - CB_Lyso_29 CE1_Lyso_67 1 3.715078e-03 1.100806e-05 ; 0.378987 3.134479e-01 5.967146e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 525 - CB_Lyso_29 CE2_Lyso_67 1 3.715078e-03 1.100806e-05 ; 0.378987 3.134479e-01 5.967146e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 526 - CB_Lyso_29 CZ_Lyso_67 1 7.874171e-03 4.989399e-05 ; 0.430170 3.106715e-01 5.653537e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 527 - CB_Lyso_29 C_Lyso_67 1 0.000000e+00 2.909496e-05 ; 0.418779 -2.909496e-05 3.975000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 239 528 - CB_Lyso_29 CB_Lyso_70 1 0.000000e+00 4.391289e-05 ; 0.433394 -4.391289e-05 1.088150e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 239 549 - CB_Lyso_29 OD1_Lyso_70 1 0.000000e+00 5.031938e-06 ; 0.361808 -5.031938e-06 5.043750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 239 551 - CB_Lyso_29 OD2_Lyso_70 1 0.000000e+00 5.031938e-06 ; 0.361808 -5.031938e-06 5.043750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 239 552 - CB_Lyso_29 CB_Lyso_104 1 0.000000e+00 3.978912e-05 ; 0.429847 -3.978912e-05 2.221250e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 239 806 - CB_Lyso_29 CG_Lyso_104 1 0.000000e+00 1.401968e-05 ; 0.394059 -1.401968e-05 7.282725e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 807 - CB_Lyso_29 CD1_Lyso_104 1 7.551292e-02 7.149287e-04 ; 0.459946 1.993976e+00 1.048174e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 808 - CB_Lyso_29 CD2_Lyso_104 1 7.551292e-02 7.149287e-04 ; 0.459946 1.993976e+00 1.048174e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 809 - CB_Lyso_29 CE1_Lyso_104 1 5.727549e-02 3.525702e-04 ; 0.428101 2.326120e+00 2.207203e-01 2.092200e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 810 - CB_Lyso_29 CE2_Lyso_104 1 5.727549e-02 3.525702e-04 ; 0.428101 2.326120e+00 2.207203e-01 2.092200e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 811 - CB_Lyso_29 CZ_Lyso_104 1 5.859433e-02 3.814779e-04 ; 0.432118 2.249996e+00 1.860889e-01 9.313975e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 239 812 - CG1_Lyso_29 O_Lyso_29 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.994860e-01 9.795859e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 240 244 - CG1_Lyso_29 N_Lyso_30 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.166705e-01 9.873729e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 240 245 - CG1_Lyso_29 CA_Lyso_30 1 0.000000e+00 2.083417e-05 ; 0.407285 -2.083417e-05 5.978000e-04 4.371620e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 240 246 - CG1_Lyso_29 CE_Lyso_60 1 0.000000e+00 2.509674e-05 ; 0.413652 -2.509674e-05 2.150500e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 240 467 - CG1_Lyso_29 CA_Lyso_63 1 1.264765e-02 1.858607e-04 ; 0.494914 2.151653e-01 8.826095e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 240 489 - CG1_Lyso_29 CB_Lyso_63 1 6.475090e-03 4.411509e-05 ; 0.435402 2.375989e-01 1.365277e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 240 490 - CG1_Lyso_29 C_Lyso_63 1 5.029785e-03 3.390252e-05 ; 0.434624 1.865550e-01 5.060038e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 491 - CG1_Lyso_29 O_Lyso_63 1 2.371645e-03 8.276909e-06 ; 0.389466 1.698913e-01 3.659558e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 240 492 - CG1_Lyso_29 CA_Lyso_64 1 1.336728e-02 2.249208e-04 ; 0.506210 1.986079e-01 6.396475e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 240 494 - CG1_Lyso_29 CB_Lyso_64 1 0.000000e+00 1.604642e-05 ; 0.398518 -1.604642e-05 1.036830e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 240 495 - CG1_Lyso_29 CG_Lyso_64 1 7.241647e-03 8.105058e-05 ; 0.472955 1.617553e-01 3.124064e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 240 496 - CG1_Lyso_29 CD_Lyso_64 1 0.000000e+00 1.013945e-05 ; 0.383561 -1.013945e-05 2.532750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 497 - CG1_Lyso_29 OE1_Lyso_64 1 0.000000e+00 2.371327e-06 ; 0.339820 -2.371327e-06 6.715000e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 240 498 - CG1_Lyso_29 OE2_Lyso_64 1 0.000000e+00 2.371327e-06 ; 0.339820 -2.371327e-06 6.715000e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 240 499 - CG1_Lyso_29 N_Lyso_67 1 0.000000e+00 5.675981e-06 ; 0.365457 -5.675981e-06 3.686500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 240 519 - CG1_Lyso_29 CA_Lyso_67 1 1.891399e-02 3.237580e-04 ; 0.507660 2.762396e-01 2.894291e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 240 520 - CG1_Lyso_29 CB_Lyso_67 1 6.608487e-03 3.313485e-05 ; 0.413711 3.295028e-01 8.153626e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 240 521 - CG1_Lyso_29 CG_Lyso_67 1 3.881795e-03 1.165687e-05 ; 0.379832 3.231643e-01 7.208122e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 522 - CG1_Lyso_29 CD1_Lyso_67 1 3.131745e-03 7.814204e-06 ; 0.368284 3.137821e-01 6.006055e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 523 - CG1_Lyso_29 CD2_Lyso_67 1 3.131745e-03 7.814204e-06 ; 0.368284 3.137821e-01 6.006055e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 524 - CG1_Lyso_29 CE1_Lyso_67 1 4.160277e-03 1.426749e-05 ; 0.388333 3.032751e-01 4.896184e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 525 - CG1_Lyso_29 CE2_Lyso_67 1 4.160277e-03 1.426749e-05 ; 0.388333 3.032751e-01 4.896184e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 526 - CG1_Lyso_29 CZ_Lyso_67 1 3.127423e-03 9.666958e-06 ; 0.381666 2.529434e-01 1.839945e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 240 527 - CG1_Lyso_29 CD1_Lyso_104 1 0.000000e+00 7.974309e-06 ; 0.375960 -7.974309e-06 2.100875e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 240 808 - CG1_Lyso_29 CD2_Lyso_104 1 0.000000e+00 7.974309e-06 ; 0.375960 -7.974309e-06 2.100875e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 240 809 - CG1_Lyso_29 CE1_Lyso_104 1 1.230694e-02 9.995323e-05 ; 0.448340 3.788290e-01 2.803908e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 240 810 - CG1_Lyso_29 CE2_Lyso_104 1 1.230694e-02 9.995323e-05 ; 0.448340 3.788290e-01 2.803908e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 240 811 - CG1_Lyso_29 CZ_Lyso_104 1 8.643973e-03 8.112912e-05 ; 0.459280 2.302449e-01 2.009497e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 240 812 - CG2_Lyso_29 O_Lyso_29 1 0.000000e+00 2.658083e-06 ; 0.343068 -2.658083e-06 1.000000e+00 9.459014e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 241 244 - CG2_Lyso_29 N_Lyso_30 1 0.000000e+00 1.740811e-05 ; 0.401232 -1.740811e-05 9.998463e-01 9.781288e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 241 245 - CG2_Lyso_29 CA_Lyso_30 1 0.000000e+00 3.175010e-05 ; 0.421838 -3.175010e-05 9.937903e-01 7.127932e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 241 246 - CG2_Lyso_29 C_Lyso_30 1 0.000000e+00 7.720646e-06 ; 0.374948 -7.720646e-06 3.132000e-05 3.376951e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 247 - CG2_Lyso_29 CA_Lyso_67 1 1.472870e-02 2.653687e-04 ; 0.512013 2.043710e-01 7.155008e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 241 520 - CG2_Lyso_29 CB_Lyso_67 1 8.047176e-03 6.074813e-05 ; 0.442909 2.664981e-01 2.394830e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 241 521 - CG2_Lyso_29 CG_Lyso_67 1 3.253581e-03 9.426282e-06 ; 0.377569 2.807520e-01 3.159727e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 522 - CG2_Lyso_29 CD1_Lyso_67 1 2.043195e-03 3.401188e-06 ; 0.344260 3.068520e-01 5.248850e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 523 - CG2_Lyso_29 CD2_Lyso_67 1 2.043195e-03 3.401188e-06 ; 0.344260 3.068520e-01 5.248850e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 524 - CG2_Lyso_29 CE1_Lyso_67 1 1.871755e-03 2.849515e-06 ; 0.339172 3.073739e-01 5.302391e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 525 - CG2_Lyso_29 CE2_Lyso_67 1 1.871755e-03 2.849515e-06 ; 0.339172 3.073739e-01 5.302391e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 526 - CG2_Lyso_29 CZ_Lyso_67 1 2.410545e-03 5.075310e-06 ; 0.358007 2.862252e-01 3.514559e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 241 527 - CG2_Lyso_29 CA_Lyso_104 1 0.000000e+00 2.815031e-05 ; 0.417629 -2.815031e-05 3.434975e-04 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 241 805 - CG2_Lyso_29 CB_Lyso_104 1 6.108691e-02 6.893391e-04 ; 0.473603 1.353329e+00 2.492501e-02 0.000000e+00 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 241 806 - CG2_Lyso_29 CG_Lyso_104 1 4.291682e-02 2.916449e-04 ; 0.435216 1.578850e+00 4.132615e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 807 - CG2_Lyso_29 CD1_Lyso_104 1 2.262618e-02 5.721815e-05 ; 0.369108 2.236809e+00 1.806675e-01 1.250450e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 808 - CG2_Lyso_29 CD2_Lyso_104 1 2.262618e-02 5.721815e-05 ; 0.369108 2.236809e+00 1.806675e-01 1.250450e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 809 - CG2_Lyso_29 CE1_Lyso_104 1 1.996474e-02 4.244713e-05 ; 0.358589 2.347572e+00 2.315954e-01 7.360675e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 810 - CG2_Lyso_29 CE2_Lyso_104 1 1.996474e-02 4.244713e-05 ; 0.358589 2.347572e+00 2.315954e-01 7.360675e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 811 - CG2_Lyso_29 CZ_Lyso_104 1 2.096514e-02 5.289490e-05 ; 0.368966 2.077408e+00 1.891045e-01 1.794437e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 241 812 - CG2_Lyso_29 O_Lyso_104 1 0.000000e+00 2.462719e-06 ; 0.340893 -2.462719e-06 1.647500e-05 0.000000e+00 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 241 814 - CD_Lyso_29 C_Lyso_29 1 0.000000e+00 5.329498e-05 ; 0.440444 -5.329498e-05 6.400823e-01 9.508877e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 243 - CD_Lyso_29 O_Lyso_29 1 0.000000e+00 3.120770e-06 ; 0.347687 -3.120770e-06 3.884747e-03 2.284695e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 242 244 - CD_Lyso_29 N_Lyso_30 1 0.000000e+00 4.532614e-06 ; 0.358671 -4.532614e-06 3.514622e-03 2.473694e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 242 245 - CD_Lyso_29 CA_Lyso_60 1 0.000000e+00 4.322325e-05 ; 0.432822 -4.322325e-05 5.912500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 242 463 - CD_Lyso_29 CG_Lyso_60 1 0.000000e+00 1.465779e-05 ; 0.395524 -1.465779e-05 2.221025e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 465 - CD_Lyso_29 CD_Lyso_60 1 0.000000e+00 2.363195e-05 ; 0.411584 -2.363195e-05 1.287500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 466 - CD_Lyso_29 CE_Lyso_60 1 0.000000e+00 1.477041e-05 ; 0.395776 -1.477041e-05 2.082000e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 467 - CD_Lyso_29 NZ_Lyso_60 1 0.000000e+00 8.280236e-06 ; 0.377141 -8.280236e-06 9.270000e-06 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 242 468 - CD_Lyso_29 O_Lyso_60 1 0.000000e+00 2.871549e-06 ; 0.345284 -2.871549e-06 3.295000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 242 470 - CD_Lyso_29 CA_Lyso_63 1 5.577100e-03 3.875287e-05 ; 0.436833 2.006564e-01 6.656409e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 242 489 - CD_Lyso_29 CB_Lyso_63 1 2.325487e-03 6.644750e-06 ; 0.376699 2.034647e-01 7.030022e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 242 490 - CD_Lyso_29 C_Lyso_63 1 1.929623e-03 4.620101e-06 ; 0.365760 2.014807e-01 6.763965e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 491 - CD_Lyso_29 O_Lyso_63 1 1.087144e-03 1.555168e-06 ; 0.335672 1.899927e-01 5.409848e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 242 492 - CD_Lyso_29 N_Lyso_64 1 2.219396e-03 6.703490e-06 ; 0.380199 1.836998e-01 4.786757e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 242 493 - CD_Lyso_29 CA_Lyso_64 1 4.432168e-03 2.236620e-05 ; 0.414155 2.195737e-01 9.616060e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 242 494 - CD_Lyso_29 CB_Lyso_64 1 5.887782e-03 4.574552e-05 ; 0.445040 1.894501e-01 5.353072e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 495 - CD_Lyso_29 CG_Lyso_64 1 2.135065e-03 5.446416e-06 ; 0.369644 2.092432e-01 7.866040e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 496 - CD_Lyso_29 CD_Lyso_64 1 2.871394e-03 1.666820e-05 ; 0.423935 1.236622e-01 1.489437e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 497 - CD_Lyso_29 C_Lyso_64 1 0.000000e+00 4.988554e-06 ; 0.361547 -4.988554e-06 9.316450e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 500 - CD_Lyso_29 N_Lyso_67 1 0.000000e+00 4.119546e-06 ; 0.355826 -4.119546e-06 4.871250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 242 519 - CD_Lyso_29 CA_Lyso_67 1 1.336483e-02 1.809901e-04 ; 0.488220 2.467243e-01 1.630365e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 242 520 - CD_Lyso_29 CB_Lyso_67 1 3.798110e-03 1.137046e-05 ; 0.379637 3.171736e-01 6.415503e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 242 521 - CD_Lyso_29 CG_Lyso_67 1 2.665632e-03 5.517117e-06 ; 0.356987 3.219794e-01 7.043937e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 522 - CD_Lyso_29 CD1_Lyso_67 1 1.871438e-03 2.778689e-06 ; 0.337762 3.151017e-01 6.162170e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 523 - CD_Lyso_29 CD2_Lyso_67 1 1.871438e-03 2.778689e-06 ; 0.337762 3.151017e-01 6.162170e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 524 - CD_Lyso_29 CE1_Lyso_67 1 2.366466e-03 4.529408e-06 ; 0.352363 3.091001e-01 5.483397e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 525 - CD_Lyso_29 CE2_Lyso_67 1 2.366466e-03 4.529408e-06 ; 0.352363 3.091001e-01 5.483397e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 526 - CD_Lyso_29 CZ_Lyso_67 1 2.731335e-03 6.016288e-06 ; 0.360711 3.099997e-01 5.580158e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 242 527 - CD_Lyso_29 CD1_Lyso_104 1 0.000000e+00 6.023586e-06 ; 0.367272 -6.023586e-06 1.892175e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 242 808 - CD_Lyso_29 CD2_Lyso_104 1 0.000000e+00 6.023586e-06 ; 0.367272 -6.023586e-06 1.892175e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 242 809 - CD_Lyso_29 CE1_Lyso_104 1 0.000000e+00 4.970962e-06 ; 0.361440 -4.970962e-06 8.463775e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 242 810 - CD_Lyso_29 CE2_Lyso_104 1 0.000000e+00 4.970962e-06 ; 0.361440 -4.970962e-06 8.463775e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 242 811 - CD_Lyso_29 CZ_Lyso_104 1 0.000000e+00 5.200533e-06 ; 0.362803 -5.200533e-06 6.104800e-04 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 242 812 - C_Lyso_29 O_Lyso_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.227262e-01 8.866675e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 243 248 - C_Lyso_29 N_Lyso_31 1 0.000000e+00 1.163470e-06 ; 0.320243 -1.163470e-06 1.000000e+00 9.304988e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 243 249 - C_Lyso_29 CA_Lyso_31 1 0.000000e+00 6.064601e-06 ; 0.367480 -6.064601e-06 9.969689e-01 6.250622e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 243 250 - C_Lyso_29 CB_Lyso_31 1 2.772891e-03 1.834266e-05 ; 0.433266 1.047957e-01 9.222008e-01 1.201777e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 243 251 - C_Lyso_29 CB_Lyso_67 1 4.674084e-03 4.375547e-05 ; 0.459081 1.248247e-01 1.523491e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 243 521 - C_Lyso_29 CD1_Lyso_67 1 4.336241e-03 2.375937e-05 ; 0.419875 1.978481e-01 6.302666e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 243 523 - C_Lyso_29 CD2_Lyso_67 1 4.336241e-03 2.375937e-05 ; 0.419875 1.978481e-01 6.302666e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 243 524 - C_Lyso_29 CE1_Lyso_67 1 2.230101e-03 1.308557e-05 ; 0.424696 9.501589e-02 8.533040e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 243 525 - C_Lyso_29 CE2_Lyso_67 1 2.230101e-03 1.308557e-05 ; 0.424696 9.501589e-02 8.533040e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 243 526 - C_Lyso_29 CG_Lyso_70 1 0.000000e+00 5.045923e-06 ; 0.361892 -5.045923e-06 2.657500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 243 550 - C_Lyso_29 OD1_Lyso_70 1 0.000000e+00 9.141295e-07 ; 0.313871 -9.141295e-07 1.199400e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 243 551 - C_Lyso_29 OD2_Lyso_70 1 0.000000e+00 9.141295e-07 ; 0.313871 -9.141295e-07 1.199400e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 243 552 - C_Lyso_29 CD1_Lyso_104 1 2.205549e-02 1.304365e-04 ; 0.425253 9.323402e-01 9.698802e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 243 808 - C_Lyso_29 CD2_Lyso_104 1 2.205549e-02 1.304365e-04 ; 0.425253 9.323402e-01 9.698802e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 243 809 - C_Lyso_29 CE1_Lyso_104 1 3.466434e-02 1.521161e-04 ; 0.404621 1.974835e+00 1.004144e-01 4.176625e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 243 810 - C_Lyso_29 CE2_Lyso_104 1 3.466434e-02 1.521161e-04 ; 0.404621 1.974835e+00 1.004144e-01 4.176625e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 243 811 - C_Lyso_29 CZ_Lyso_104 1 2.955156e-02 1.259161e-04 ; 0.402640 1.733882e+00 1.297423e-01 2.659495e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 243 812 - O_Lyso_29 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 244 - O_Lyso_29 C_Lyso_30 1 0.000000e+00 3.769005e-07 ; 0.291532 -3.769005e-07 9.998997e-01 9.971782e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 247 - O_Lyso_29 O_Lyso_30 1 0.000000e+00 1.292575e-05 ; 0.391400 -1.292575e-05 9.957539e-01 9.603248e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 244 248 - O_Lyso_29 N_Lyso_31 1 0.000000e+00 3.587875e-07 ; 0.290337 -3.587875e-07 9.915015e-01 4.393793e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 244 249 - O_Lyso_29 CA_Lyso_31 1 7.501151e-04 2.000952e-06 ; 0.372407 7.030063e-02 9.851891e-01 2.510899e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 244 250 - O_Lyso_29 CB_Lyso_31 1 1.567942e-03 4.475725e-06 ; 0.376636 1.373209e-01 6.936850e-01 4.802685e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 244 251 - O_Lyso_29 CG_Lyso_31 1 0.000000e+00 1.272923e-06 ; 0.322651 -1.272923e-06 3.152500e-06 2.025485e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 252 - O_Lyso_29 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 258 - O_Lyso_29 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 266 - O_Lyso_29 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 274 - O_Lyso_29 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 281 - O_Lyso_29 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 290 - O_Lyso_29 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 296 - O_Lyso_29 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 303 - O_Lyso_29 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 309 - O_Lyso_29 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 317 - O_Lyso_29 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 322 - O_Lyso_29 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 325 - O_Lyso_29 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 330 - O_Lyso_29 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 335 - O_Lyso_29 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 344 - O_Lyso_29 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 350 - O_Lyso_29 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 356 - O_Lyso_29 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 357 - O_Lyso_29 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 359 - O_Lyso_29 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 367 - O_Lyso_29 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 372 - O_Lyso_29 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 373 - O_Lyso_29 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 375 - O_Lyso_29 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 384 - O_Lyso_29 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 389 - O_Lyso_29 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 397 - O_Lyso_29 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 401 - O_Lyso_29 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 412 - O_Lyso_29 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 417 - O_Lyso_29 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 420 - O_Lyso_29 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 427 - O_Lyso_29 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 432 - O_Lyso_29 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 435 - O_Lyso_29 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 439 - O_Lyso_29 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 446 - O_Lyso_29 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 454 - O_Lyso_29 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 461 - O_Lyso_29 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 470 - O_Lyso_29 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 475 - O_Lyso_29 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 476 - O_Lyso_29 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 478 - O_Lyso_29 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 484 - O_Lyso_29 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 485 - O_Lyso_29 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 487 - O_Lyso_29 O_Lyso_63 1 0.000000e+00 4.319436e-06 ; 0.357234 -4.319436e-06 7.342750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 244 492 - O_Lyso_29 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 498 - O_Lyso_29 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 499 - O_Lyso_29 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 501 - O_Lyso_29 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 510 - O_Lyso_29 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 518 - O_Lyso_29 N_Lyso_67 1 0.000000e+00 7.990668e-07 ; 0.310372 -7.990668e-07 1.657500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 244 519 - O_Lyso_29 CA_Lyso_67 1 4.429756e-03 2.875509e-05 ; 0.431906 1.706023e-01 3.710502e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 244 520 - O_Lyso_29 CB_Lyso_67 1 2.549826e-03 1.011998e-05 ; 0.397904 1.606133e-01 3.055452e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 244 521 - O_Lyso_29 CG_Lyso_67 1 1.355919e-03 4.117072e-06 ; 0.380533 1.116397e-01 1.178942e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 522 - O_Lyso_29 CD1_Lyso_67 1 1.658803e-03 2.799692e-06 ; 0.345053 2.457079e-01 1.598459e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 523 - O_Lyso_29 CD2_Lyso_67 1 1.658803e-03 2.799692e-06 ; 0.345053 2.457079e-01 1.598459e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 524 - O_Lyso_29 CE1_Lyso_67 1 1.671110e-03 3.852062e-06 ; 0.363453 1.812411e-01 4.563287e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 525 - O_Lyso_29 CE2_Lyso_67 1 1.671110e-03 3.852062e-06 ; 0.363453 1.812411e-01 4.563287e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 526 - O_Lyso_29 CZ_Lyso_67 1 0.000000e+00 1.432458e-06 ; 0.325842 -1.432458e-06 1.062250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 244 527 - O_Lyso_29 O_Lyso_67 1 0.000000e+00 4.965785e-06 ; 0.361409 -4.965785e-06 1.767000e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 244 529 - O_Lyso_29 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 534 - O_Lyso_29 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 537 - O_Lyso_29 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 543 - O_Lyso_29 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 546 - O_Lyso_29 OD1_Lyso_70 1 3.337497e-03 9.368651e-06 ; 0.375586 2.972383e-01 4.353877e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 244 551 - O_Lyso_29 OD2_Lyso_70 1 3.337497e-03 9.368651e-06 ; 0.375586 2.972383e-01 4.353877e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 244 552 - O_Lyso_29 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 554 - O_Lyso_29 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 561 - O_Lyso_29 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 566 - O_Lyso_29 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 567 - O_Lyso_29 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 569 - O_Lyso_29 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 574 - O_Lyso_29 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 579 - O_Lyso_29 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 586 - O_Lyso_29 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 597 - O_Lyso_29 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 601 - O_Lyso_29 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 609 - O_Lyso_29 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 617 - O_Lyso_29 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 628 - O_Lyso_29 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 633 - O_Lyso_29 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 636 - O_Lyso_29 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 641 - O_Lyso_29 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 650 - O_Lyso_29 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 658 - O_Lyso_29 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 667 - O_Lyso_29 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 674 - O_Lyso_29 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 681 - O_Lyso_29 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 693 - O_Lyso_29 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 698 - O_Lyso_29 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 699 - O_Lyso_29 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 701 - O_Lyso_29 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 707 - O_Lyso_29 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 715 - O_Lyso_29 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 720 - O_Lyso_29 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 721 - O_Lyso_29 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 723 - O_Lyso_29 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 728 - O_Lyso_29 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 735 - O_Lyso_29 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 746 - O_Lyso_29 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 757 - O_Lyso_29 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 762 - O_Lyso_29 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 767 - O_Lyso_29 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 772 - O_Lyso_29 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 780 - O_Lyso_29 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 785 - O_Lyso_29 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 788 - O_Lyso_29 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 796 - O_Lyso_29 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 803 - O_Lyso_29 CD1_Lyso_104 1 1.475354e-02 3.421988e-05 ; 0.363829 1.590208e+00 4.239201e-02 9.025000e-07 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 244 808 - O_Lyso_29 CD2_Lyso_104 1 1.475354e-02 3.421988e-05 ; 0.363829 1.590208e+00 4.239201e-02 9.025000e-07 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 244 809 - O_Lyso_29 CE1_Lyso_104 1 1.004639e-02 1.196656e-05 ; 0.325582 2.108585e+00 2.202165e-01 1.948585e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 244 810 - O_Lyso_29 CE2_Lyso_104 1 1.004639e-02 1.196656e-05 ; 0.325582 2.108585e+00 2.202165e-01 1.948585e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 244 811 - O_Lyso_29 CZ_Lyso_104 1 6.040768e-03 5.449887e-06 ; 0.310849 1.673928e+00 2.020729e-01 4.738085e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 244 812 - O_Lyso_29 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 814 - O_Lyso_29 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 820 - O_Lyso_29 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 823 - O_Lyso_29 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 831 - O_Lyso_29 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 835 - O_Lyso_29 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 841 - O_Lyso_29 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 842 - O_Lyso_29 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 844 - O_Lyso_29 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 851 - O_Lyso_29 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 855 - O_Lyso_29 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 862 - O_Lyso_29 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 867 - O_Lyso_29 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 871 - O_Lyso_29 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 882 - O_Lyso_29 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 889 - O_Lyso_29 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 894 - O_Lyso_29 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 897 - O_Lyso_29 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 903 - O_Lyso_29 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 911 - O_Lyso_29 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 922 - O_Lyso_29 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 930 - O_Lyso_29 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 938 - O_Lyso_29 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 944 - O_Lyso_29 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 947 - O_Lyso_29 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 953 - O_Lyso_29 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 956 - O_Lyso_29 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 965 - O_Lyso_29 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 976 - O_Lyso_29 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 990 - O_Lyso_29 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 995 - O_Lyso_29 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 996 - O_Lyso_29 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 998 - O_Lyso_29 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1004 - O_Lyso_29 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1005 - O_Lyso_29 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1007 - O_Lyso_29 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1012 - O_Lyso_29 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1017 - O_Lyso_29 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1024 - O_Lyso_29 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1029 - O_Lyso_29 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1032 - O_Lyso_29 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1040 - O_Lyso_29 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1045 - O_Lyso_29 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1054 - O_Lyso_29 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1060 - O_Lyso_29 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1071 - O_Lyso_29 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1085 - O_Lyso_29 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1097 - O_Lyso_29 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1102 - O_Lyso_29 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1105 - O_Lyso_29 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1111 - O_Lyso_29 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1114 - O_Lyso_29 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1121 - O_Lyso_29 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1128 - O_Lyso_29 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1133 - O_Lyso_29 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1136 - O_Lyso_29 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1147 - O_Lyso_29 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1152 - O_Lyso_29 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1161 - O_Lyso_29 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1172 - O_Lyso_29 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1179 - O_Lyso_29 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1187 - O_Lyso_29 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1194 - O_Lyso_29 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1201 - O_Lyso_29 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1206 - O_Lyso_29 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1217 - O_Lyso_29 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1224 - O_Lyso_29 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1228 - O_Lyso_29 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1235 - O_Lyso_29 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1249 - O_Lyso_29 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1254 - O_Lyso_29 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1255 - O_Lyso_29 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1257 - O_Lyso_29 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1262 - O_Lyso_29 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 244 1274 - O_Lyso_29 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1283 - O_Lyso_29 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 244 1284 - N_Lyso_30 CA_Lyso_31 1 0.000000e+00 5.816437e-06 ; 0.366203 -5.816437e-06 9.999991e-01 9.998719e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 245 250 - N_Lyso_30 CB_Lyso_31 1 0.000000e+00 5.320740e-06 ; 0.363494 -5.320740e-06 7.469898e-01 2.125404e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 245 251 - N_Lyso_30 C_Lyso_31 1 0.000000e+00 1.811617e-06 ; 0.332281 -1.811617e-06 2.296250e-05 4.580437e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 245 257 - N_Lyso_30 CD1_Lyso_104 1 0.000000e+00 2.356633e-06 ; 0.339644 -2.356633e-06 2.725750e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 245 808 - N_Lyso_30 CD2_Lyso_104 1 0.000000e+00 2.356633e-06 ; 0.339644 -2.356633e-06 2.725750e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 245 809 - N_Lyso_30 CE1_Lyso_104 1 1.216331e-02 5.304589e-05 ; 0.404203 6.972554e-01 5.725532e-03 8.092500e-06 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 245 810 - N_Lyso_30 CE2_Lyso_104 1 1.216331e-02 5.304589e-05 ; 0.404203 6.972554e-01 5.725532e-03 8.092500e-06 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 245 811 - N_Lyso_30 CZ_Lyso_104 1 8.643455e-03 3.304040e-05 ; 0.395421 5.652875e-01 4.259107e-03 8.679850e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 245 812 - CA_Lyso_30 CB_Lyso_31 1 0.000000e+00 2.725180e-05 ; 0.416501 -2.725180e-05 9.999851e-01 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 246 251 - CA_Lyso_30 C_Lyso_31 1 0.000000e+00 5.715799e-06 ; 0.365670 -5.715799e-06 9.999954e-01 9.998727e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 246 257 - CA_Lyso_30 O_Lyso_31 1 0.000000e+00 6.216807e-06 ; 0.368240 -6.216807e-06 2.773516e-01 4.269972e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 246 258 - CA_Lyso_30 N_Lyso_32 1 0.000000e+00 1.402623e-05 ; 0.394075 -1.402623e-05 2.581817e-01 2.915550e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 246 259 - CA_Lyso_30 CA_Lyso_32 1 0.000000e+00 9.029042e-05 ; 0.460225 -9.029042e-05 1.862910e-01 2.396974e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 246 260 - CA_Lyso_30 CB_Lyso_32 1 0.000000e+00 1.842507e-05 ; 0.403135 -1.842507e-05 3.673000e-05 5.877967e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 246 261 - CA_Lyso_30 CG_Lyso_32 1 0.000000e+00 2.349454e-05 ; 0.411384 -2.349454e-05 2.617800e-03 1.206297e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 246 262 - CA_Lyso_30 CD1_Lyso_32 1 0.000000e+00 1.295277e-05 ; 0.391469 -1.295277e-05 3.603525e-04 2.644928e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 246 263 - CA_Lyso_30 CD2_Lyso_32 1 0.000000e+00 9.087195e-06 ; 0.380075 -9.087195e-06 1.448985e-03 3.015890e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 246 264 - CA_Lyso_30 CB_Lyso_70 1 0.000000e+00 2.416716e-05 ; 0.412353 -2.416716e-05 3.202000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 246 549 - CA_Lyso_30 CG_Lyso_70 1 0.000000e+00 8.345320e-06 ; 0.377387 -8.345320e-06 1.647800e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 246 550 - CA_Lyso_30 CA_Lyso_104 1 0.000000e+00 4.694545e-05 ; 0.435812 -4.694545e-05 4.892250e-05 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 246 805 - CA_Lyso_30 CB_Lyso_104 1 0.000000e+00 2.346643e-05 ; 0.411343 -2.346643e-05 3.631250e-05 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 246 806 - CA_Lyso_30 CD1_Lyso_104 1 3.372771e-02 2.604486e-04 ; 0.444586 1.091922e+00 1.387085e-02 3.698600e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 246 808 - CA_Lyso_30 CD2_Lyso_104 1 3.372771e-02 2.604486e-04 ; 0.444586 1.091922e+00 1.387085e-02 3.698600e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 246 809 - CA_Lyso_30 CE1_Lyso_104 1 1.741134e-02 5.892105e-05 ; 0.387471 1.286275e+00 6.721623e-02 3.758607e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 246 810 - CA_Lyso_30 CE2_Lyso_104 1 1.741134e-02 5.892105e-05 ; 0.387471 1.286275e+00 6.721623e-02 3.758607e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 246 811 - CA_Lyso_30 CZ_Lyso_104 1 1.591698e-02 5.969925e-05 ; 0.394171 1.060945e+00 8.813297e-02 8.167627e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 246 812 - CA_Lyso_30 O_Lyso_104 1 0.000000e+00 2.593460e-06 ; 0.342365 -2.593460e-06 1.743975e-04 1.689525e-04 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 246 814 - C_Lyso_30 CG_Lyso_31 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 6.631339e-01 9.606270e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 247 252 - C_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.217567e-06 ; 0.362902 -5.217567e-06 1.195925e-04 4.970579e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 247 253 - C_Lyso_30 O_Lyso_31 1 0.000000e+00 2.452750e-06 ; 0.340778 -2.452750e-06 9.999837e-01 8.764441e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 247 258 - C_Lyso_30 N_Lyso_32 1 0.000000e+00 3.593842e-06 ; 0.351801 -3.593842e-06 9.999984e-01 9.477491e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 247 259 - C_Lyso_30 CA_Lyso_32 1 0.000000e+00 1.194244e-05 ; 0.388828 -1.194244e-05 9.999617e-01 7.498063e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 247 260 - C_Lyso_30 CB_Lyso_32 1 0.000000e+00 1.634332e-05 ; 0.399128 -1.634332e-05 1.547076e-01 1.685324e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 247 261 - C_Lyso_30 CG_Lyso_32 1 0.000000e+00 7.447284e-05 ; 0.452897 -7.447284e-05 1.867646e-02 2.222561e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 247 262 - C_Lyso_30 CD1_Lyso_32 1 0.000000e+00 5.557043e-06 ; 0.364813 -5.557043e-06 1.104877e-03 3.560651e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 247 263 - C_Lyso_30 CD2_Lyso_32 1 0.000000e+00 1.835197e-05 ; 0.403002 -1.835197e-05 5.515522e-03 6.635753e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 247 264 - C_Lyso_30 CB_Lyso_70 1 0.000000e+00 8.079360e-06 ; 0.376370 -8.079360e-06 2.175050e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 247 549 - C_Lyso_30 CG_Lyso_70 1 2.694295e-03 1.556320e-05 ; 0.423587 1.166088e-01 1.298542e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 247 550 - C_Lyso_30 OD1_Lyso_70 1 1.463521e-03 2.758360e-06 ; 0.351460 1.941274e-01 5.862765e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 247 551 - C_Lyso_30 OD2_Lyso_70 1 1.463521e-03 2.758360e-06 ; 0.351460 1.941274e-01 5.862765e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 247 552 - C_Lyso_30 CE1_Lyso_104 1 1.572202e-02 4.431306e-05 ; 0.375841 1.394521e+00 3.458652e-02 1.517262e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 247 810 - C_Lyso_30 CE2_Lyso_104 1 1.572202e-02 4.431306e-05 ; 0.375841 1.394521e+00 3.458652e-02 1.517262e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 247 811 - C_Lyso_30 CZ_Lyso_104 1 1.317115e-02 3.973367e-05 ; 0.380122 1.091513e+00 4.984191e-02 4.313080e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 247 812 - O_Lyso_30 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 248 - O_Lyso_30 CB_Lyso_31 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999989e-01 9.999622e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 248 251 - O_Lyso_30 CG_Lyso_31 1 0.000000e+00 2.126969e-06 ; 0.336755 -2.126969e-06 5.631000e-05 4.619048e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 248 252 - O_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.792917e-06 ; 0.366079 -5.792917e-06 3.705000e-06 1.989569e-01 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 248 253 - O_Lyso_30 C_Lyso_31 1 0.000000e+00 6.629376e-07 ; 0.305578 -6.629376e-07 9.999972e-01 9.831851e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 248 257 - O_Lyso_30 O_Lyso_31 1 0.000000e+00 1.315423e-05 ; 0.391972 -1.315423e-05 9.999508e-01 8.589334e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 248 258 - O_Lyso_30 N_Lyso_32 1 0.000000e+00 9.603239e-07 ; 0.315163 -9.603239e-07 9.999042e-01 5.752185e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 248 259 - O_Lyso_30 CA_Lyso_32 1 0.000000e+00 3.320888e-06 ; 0.349492 -3.320888e-06 9.935313e-01 4.127039e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 248 260 - O_Lyso_30 CB_Lyso_32 1 1.261004e-03 5.072804e-06 ; 0.398800 7.836547e-02 6.244284e-01 1.360456e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 248 261 - O_Lyso_30 CG_Lyso_32 1 0.000000e+00 9.154797e-06 ; 0.380310 -9.154797e-06 3.367455e-02 2.085663e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 248 262 - O_Lyso_30 CD1_Lyso_32 1 0.000000e+00 3.944451e-06 ; 0.354540 -3.944451e-06 2.845707e-03 4.483177e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 248 263 - O_Lyso_30 CD2_Lyso_32 1 0.000000e+00 2.282542e-06 ; 0.338741 -2.282542e-06 1.209175e-02 7.970474e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 248 264 - O_Lyso_30 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 266 - O_Lyso_30 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 274 - O_Lyso_30 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 281 - O_Lyso_30 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 290 - O_Lyso_30 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 296 - O_Lyso_30 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 303 - O_Lyso_30 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 309 - O_Lyso_30 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 317 - O_Lyso_30 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 322 - O_Lyso_30 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 325 - O_Lyso_30 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 330 - O_Lyso_30 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 335 - O_Lyso_30 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 344 - O_Lyso_30 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 350 - O_Lyso_30 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 356 - O_Lyso_30 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 357 - O_Lyso_30 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 359 - O_Lyso_30 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 367 - O_Lyso_30 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 372 - O_Lyso_30 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 373 - O_Lyso_30 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 375 - O_Lyso_30 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 384 - O_Lyso_30 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 389 - O_Lyso_30 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 397 - O_Lyso_30 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 401 - O_Lyso_30 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 412 - O_Lyso_30 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 417 - O_Lyso_30 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 420 - O_Lyso_30 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 427 - O_Lyso_30 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 432 - O_Lyso_30 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 435 - O_Lyso_30 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 439 - O_Lyso_30 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 446 - O_Lyso_30 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 454 - O_Lyso_30 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 461 - O_Lyso_30 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 470 - O_Lyso_30 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 475 - O_Lyso_30 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 476 - O_Lyso_30 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 478 - O_Lyso_30 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 484 - O_Lyso_30 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 485 - O_Lyso_30 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 487 - O_Lyso_30 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 492 - O_Lyso_30 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 498 - O_Lyso_30 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 499 - O_Lyso_30 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 501 - O_Lyso_30 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 510 - O_Lyso_30 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 518 - O_Lyso_30 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 529 - O_Lyso_30 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 534 - O_Lyso_30 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 537 - O_Lyso_30 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 543 - O_Lyso_30 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 546 - O_Lyso_30 CB_Lyso_70 1 0.000000e+00 2.554838e-06 ; 0.341938 -2.554838e-06 2.294175e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 248 549 - O_Lyso_30 CG_Lyso_70 1 9.225529e-04 2.972579e-06 ; 0.384318 7.157958e-02 5.409830e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 248 550 - O_Lyso_30 OD1_Lyso_70 1 1.963560e-03 3.841330e-06 ; 0.353649 2.509267e-01 1.769188e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 248 551 - O_Lyso_30 OD2_Lyso_70 1 1.963560e-03 3.841330e-06 ; 0.353649 2.509267e-01 1.769188e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 248 552 - O_Lyso_30 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 554 - O_Lyso_30 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 561 - O_Lyso_30 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 566 - O_Lyso_30 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 567 - O_Lyso_30 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 569 - O_Lyso_30 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 574 - O_Lyso_30 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 579 - O_Lyso_30 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 586 - O_Lyso_30 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 597 - O_Lyso_30 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 601 - O_Lyso_30 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 609 - O_Lyso_30 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 617 - O_Lyso_30 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 628 - O_Lyso_30 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 633 - O_Lyso_30 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 636 - O_Lyso_30 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 641 - O_Lyso_30 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 650 - O_Lyso_30 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 658 - O_Lyso_30 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 667 - O_Lyso_30 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 674 - O_Lyso_30 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 681 - O_Lyso_30 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 693 - O_Lyso_30 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 698 - O_Lyso_30 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 699 - O_Lyso_30 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 701 - O_Lyso_30 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 707 - O_Lyso_30 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 715 - O_Lyso_30 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 720 - O_Lyso_30 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 721 - O_Lyso_30 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 723 - O_Lyso_30 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 728 - O_Lyso_30 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 735 - O_Lyso_30 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 746 - O_Lyso_30 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 757 - O_Lyso_30 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 762 - O_Lyso_30 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 767 - O_Lyso_30 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 772 - O_Lyso_30 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 780 - O_Lyso_30 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 785 - O_Lyso_30 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 788 - O_Lyso_30 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 796 - O_Lyso_30 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 803 - O_Lyso_30 CA_Lyso_104 1 0.000000e+00 7.343095e-06 ; 0.373385 -7.343095e-06 6.850000e-06 0.000000e+00 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 248 805 - O_Lyso_30 CG_Lyso_104 1 0.000000e+00 1.506795e-06 ; 0.327219 -1.506795e-06 4.757500e-06 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 807 - O_Lyso_30 CD1_Lyso_104 1 5.947163e-03 1.657364e-05 ; 0.375133 5.335089e-01 3.966210e-03 1.273625e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 808 - O_Lyso_30 CD2_Lyso_104 1 5.947163e-03 1.657364e-05 ; 0.375133 5.335089e-01 3.966210e-03 1.273625e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 809 - O_Lyso_30 CE1_Lyso_104 1 4.800357e-03 5.004748e-06 ; 0.318433 1.151078e+00 2.916640e-02 2.208397e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 810 - O_Lyso_30 CE2_Lyso_104 1 4.800357e-03 5.004748e-06 ; 0.318433 1.151078e+00 2.916640e-02 2.208397e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 811 - O_Lyso_30 CZ_Lyso_104 1 4.233758e-03 5.252318e-06 ; 0.327796 8.531809e-01 3.383017e-02 4.995297e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 248 812 - O_Lyso_30 O_Lyso_104 1 1.320241e-02 6.993113e-05 ; 0.417513 6.231263e-01 4.848822e-03 5.725050e-04 0.001403 0.001199 3.000001e-06 0.502491 True md_ensemble 248 814 - O_Lyso_30 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 820 - O_Lyso_30 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 823 - O_Lyso_30 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 831 - O_Lyso_30 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 835 - O_Lyso_30 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 841 - O_Lyso_30 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 842 - O_Lyso_30 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 844 - O_Lyso_30 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 851 - O_Lyso_30 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 855 - O_Lyso_30 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 862 - O_Lyso_30 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 867 - O_Lyso_30 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 871 - O_Lyso_30 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 882 - O_Lyso_30 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 889 - O_Lyso_30 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 894 - O_Lyso_30 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 897 - O_Lyso_30 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 903 - O_Lyso_30 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 911 - O_Lyso_30 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 922 - O_Lyso_30 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 930 - O_Lyso_30 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 938 - O_Lyso_30 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 944 - O_Lyso_30 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 947 - O_Lyso_30 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 953 - O_Lyso_30 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 956 - O_Lyso_30 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 965 - O_Lyso_30 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 976 - O_Lyso_30 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 990 - O_Lyso_30 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 995 - O_Lyso_30 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 996 - O_Lyso_30 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 998 - O_Lyso_30 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1004 - O_Lyso_30 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1005 - O_Lyso_30 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1007 - O_Lyso_30 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1012 - O_Lyso_30 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1017 - O_Lyso_30 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1024 - O_Lyso_30 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1029 - O_Lyso_30 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1032 - O_Lyso_30 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1040 - O_Lyso_30 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1045 - O_Lyso_30 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1054 - O_Lyso_30 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1060 - O_Lyso_30 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1071 - O_Lyso_30 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1085 - O_Lyso_30 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1097 - O_Lyso_30 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1102 - O_Lyso_30 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1105 - O_Lyso_30 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1111 - O_Lyso_30 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1114 - O_Lyso_30 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1121 - O_Lyso_30 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1128 - O_Lyso_30 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1133 - O_Lyso_30 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1136 - O_Lyso_30 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1147 - O_Lyso_30 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1152 - O_Lyso_30 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1161 - O_Lyso_30 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1172 - O_Lyso_30 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1179 - O_Lyso_30 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1187 - O_Lyso_30 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1194 - O_Lyso_30 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1201 - O_Lyso_30 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1206 - O_Lyso_30 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1217 - O_Lyso_30 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1224 - O_Lyso_30 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1228 - O_Lyso_30 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1235 - O_Lyso_30 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1249 - O_Lyso_30 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1254 - O_Lyso_30 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1255 - O_Lyso_30 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1257 - O_Lyso_30 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1262 - O_Lyso_30 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 248 1274 - O_Lyso_30 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1283 - O_Lyso_30 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 248 1284 - N_Lyso_31 ND1_Lyso_31 1 0.000000e+00 2.296516e-05 ; 0.410603 -2.296516e-05 5.562572e-01 8.067415e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 249 253 - N_Lyso_31 CD2_Lyso_31 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.014935e-01 8.370272e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 249 254 - N_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.546235e-05 ; 0.397289 -1.546235e-05 9.999917e-01 9.998760e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 249 260 - N_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.623283e-06 ; 0.352040 -3.623283e-06 6.258800e-04 2.486119e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 249 261 - N_Lyso_31 CG_Lyso_32 1 0.000000e+00 6.462469e-06 ; 0.369431 -6.462469e-06 1.827537e-03 2.139601e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 249 262 - N_Lyso_31 CD1_Lyso_32 1 0.000000e+00 4.611032e-06 ; 0.359184 -4.611032e-06 1.826225e-04 2.029172e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 249 263 - N_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.409137e-06 ; 0.340269 -2.409137e-06 3.798400e-04 3.345831e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 249 264 - N_Lyso_31 CD2_Lyso_66 1 0.000000e+00 5.950631e-06 ; 0.366899 -5.950631e-06 5.900000e-07 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 249 516 - N_Lyso_31 CB_Lyso_70 1 0.000000e+00 5.601787e-06 ; 0.365057 -5.601787e-06 4.212750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 249 549 - N_Lyso_31 CG_Lyso_70 1 2.738073e-03 1.196182e-05 ; 0.404320 1.566869e-01 2.830852e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 249 550 - N_Lyso_31 OD1_Lyso_70 1 1.102330e-03 1.296122e-06 ; 0.324880 2.343781e-01 1.282392e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 249 551 - N_Lyso_31 OD2_Lyso_70 1 1.102330e-03 1.296122e-06 ; 0.324880 2.343781e-01 1.282392e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 249 552 - N_Lyso_31 CE1_Lyso_104 1 0.000000e+00 1.635643e-06 ; 0.329464 -1.635643e-06 6.791375e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 249 810 - N_Lyso_31 CE2_Lyso_104 1 0.000000e+00 1.635643e-06 ; 0.329464 -1.635643e-06 6.791375e-04 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 249 811 - N_Lyso_31 CZ_Lyso_104 1 4.298083e-03 1.684819e-05 ; 0.397082 2.741172e-01 2.217205e-03 1.229250e-05 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 249 812 - CA_Lyso_31 CE1_Lyso_31 1 0.000000e+00 1.509013e-05 ; 0.396483 -1.509013e-05 9.999943e-01 9.999796e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 250 255 - CA_Lyso_31 NE2_Lyso_31 1 0.000000e+00 1.249107e-05 ; 0.390286 -1.249107e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 250 256 - CA_Lyso_31 CB_Lyso_32 1 0.000000e+00 4.052103e-05 ; 0.430500 -4.052103e-05 9.999950e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 250 261 - CA_Lyso_31 CG_Lyso_32 1 0.000000e+00 5.250665e-04 ; 0.532948 -5.250665e-04 9.809287e-01 9.966226e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 262 - CA_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.323990e-05 ; 0.411010 -2.323990e-05 2.608597e-03 2.110643e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 263 - CA_Lyso_31 CD2_Lyso_32 1 0.000000e+00 1.361121e-04 ; 0.476239 -1.361121e-04 1.432974e-02 4.944792e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 264 - CA_Lyso_31 C_Lyso_32 1 0.000000e+00 1.044732e-05 ; 0.384518 -1.044732e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 250 265 - CA_Lyso_31 O_Lyso_32 1 0.000000e+00 8.483211e-06 ; 0.377903 -8.483211e-06 8.940810e-01 7.165368e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 250 266 - CA_Lyso_31 N_Lyso_33 1 0.000000e+00 2.186839e-05 ; 0.408932 -2.186839e-05 8.728795e-01 4.643365e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 250 267 - CA_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.086636e-04 ; 0.467384 -1.086636e-04 8.302507e-01 4.415253e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 268 - CA_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.701264e-05 ; 0.400465 -1.701264e-05 5.082770e-03 1.013455e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 250 269 - CA_Lyso_31 CG_Lyso_33 1 8.024874e-03 2.021094e-04 ; 0.541408 7.965810e-02 9.092712e-01 1.931875e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 270 - CA_Lyso_31 CD1_Lyso_33 1 0.000000e+00 1.752365e-05 ; 0.401454 -1.752365e-05 1.871550e-03 3.526760e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 271 - CA_Lyso_31 CD2_Lyso_33 1 0.000000e+00 5.579064e-05 ; 0.442127 -5.579064e-05 2.281839e-01 6.452619e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 272 - CA_Lyso_31 CA_Lyso_66 1 2.501802e-02 8.256375e-04 ; 0.566356 1.895205e-01 5.360406e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 512 - CA_Lyso_31 CB_Lyso_66 1 2.192706e-02 4.142382e-04 ; 0.516074 2.901688e-01 3.794675e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 250 513 - CA_Lyso_31 CG_Lyso_66 1 2.952535e-02 7.433498e-04 ; 0.541377 2.931816e-01 4.023629e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 514 - CA_Lyso_31 CD1_Lyso_66 1 1.828863e-02 3.166470e-04 ; 0.508627 2.640748e-01 2.284601e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 515 - CA_Lyso_31 CD2_Lyso_66 1 1.331297e-02 1.697375e-04 ; 0.483337 2.610429e-01 2.153800e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 250 516 - CA_Lyso_31 O_Lyso_66 1 0.000000e+00 4.343836e-06 ; 0.357401 -4.343836e-06 9.933675e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 250 518 - CA_Lyso_31 CA_Lyso_67 1 1.462809e-02 4.794447e-04 ; 0.565707 1.115776e-01 1.177518e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 250 520 - CA_Lyso_31 CB_Lyso_67 1 0.000000e+00 4.765909e-05 ; 0.436361 -4.765909e-05 4.995500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 250 521 - CA_Lyso_31 CB_Lyso_70 1 2.127913e-02 4.032735e-04 ; 0.516346 2.807036e-01 3.156752e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 250 549 - CA_Lyso_31 CG_Lyso_70 1 6.870495e-03 3.537932e-05 ; 0.415553 3.335543e-01 8.821977e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 250 550 - CA_Lyso_31 OD1_Lyso_70 1 1.214371e-03 1.160392e-06 ; 0.313840 3.177150e-01 6.483404e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 250 551 - CA_Lyso_31 OD2_Lyso_70 1 1.214371e-03 1.160392e-06 ; 0.313840 3.177150e-01 6.483404e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 250 552 - CA_Lyso_31 CD1_Lyso_104 1 0.000000e+00 2.056532e-05 ; 0.406844 -2.056532e-05 2.496500e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 250 808 - CA_Lyso_31 CD2_Lyso_104 1 0.000000e+00 2.056532e-05 ; 0.406844 -2.056532e-05 2.496500e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 250 809 - CA_Lyso_31 CE1_Lyso_104 1 2.935346e-02 3.726721e-04 ; 0.482997 5.780052e-01 4.382297e-03 1.350125e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 250 810 - CA_Lyso_31 CE2_Lyso_104 1 2.935346e-02 3.726721e-04 ; 0.482997 5.780052e-01 4.382297e-03 1.350125e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 250 811 - CA_Lyso_31 CZ_Lyso_104 1 4.572906e-02 4.911480e-04 ; 0.469717 1.064418e+00 1.483736e-02 1.364370e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 250 812 - CB_Lyso_31 CA_Lyso_32 1 0.000000e+00 4.980195e-05 ; 0.437963 -4.980195e-05 1.000000e+00 9.999868e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 260 - CB_Lyso_31 CB_Lyso_32 1 0.000000e+00 1.625869e-04 ; 0.483345 -1.625869e-04 5.949858e-02 5.150633e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 251 261 - CB_Lyso_31 CG_Lyso_32 1 0.000000e+00 3.528123e-05 ; 0.425561 -3.528123e-05 7.547675e-04 2.827227e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 262 - CB_Lyso_31 C_Lyso_32 1 0.000000e+00 9.692618e-06 ; 0.382123 -9.692618e-06 9.158836e-01 5.592320e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 251 265 - CB_Lyso_31 O_Lyso_32 1 0.000000e+00 1.544273e-05 ; 0.397247 -1.544273e-05 6.684234e-02 2.417669e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 251 266 - CB_Lyso_31 N_Lyso_33 1 0.000000e+00 4.576404e-05 ; 0.434888 -4.576404e-05 8.035907e-03 9.013545e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 251 267 - CB_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.653914e-04 ; 0.484034 -1.653914e-04 5.968807e-02 1.213418e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 268 - CB_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.205731e-05 ; 0.389139 -1.205731e-05 1.677082e-03 5.650174e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 251 269 - CB_Lyso_31 CG_Lyso_33 1 6.956003e-03 1.317346e-04 ; 0.516286 9.182473e-02 6.388280e-01 1.071327e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 270 - CB_Lyso_31 CD1_Lyso_33 1 0.000000e+00 1.095724e-05 ; 0.386048 -1.095724e-05 2.717537e-03 3.069541e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 251 271 - CB_Lyso_31 CD2_Lyso_33 1 4.338276e-03 4.993611e-05 ; 0.475171 9.422359e-02 3.387098e-01 5.421350e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 251 272 - CB_Lyso_31 CA_Lyso_66 1 1.624911e-02 2.081645e-04 ; 0.483722 3.170973e-01 6.405988e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 512 - CB_Lyso_31 CB_Lyso_66 1 5.116531e-03 1.961771e-05 ; 0.395621 3.336129e-01 8.832043e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 251 513 - CB_Lyso_31 CG_Lyso_66 1 7.345381e-03 3.974464e-05 ; 0.418997 3.393830e-01 9.880744e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 514 - CB_Lyso_31 CD1_Lyso_66 1 5.148768e-03 1.981558e-05 ; 0.395868 3.344566e-01 8.978137e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 251 515 - CB_Lyso_31 CD2_Lyso_66 1 2.769727e-03 6.032197e-06 ; 0.360031 3.179351e-01 6.511210e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 251 516 - CB_Lyso_31 C_Lyso_66 1 8.250139e-03 6.265480e-05 ; 0.443352 2.715865e-01 2.643908e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 251 517 - CB_Lyso_31 O_Lyso_66 1 3.579014e-03 1.528892e-05 ; 0.402812 2.094547e-01 7.898446e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 251 518 - CB_Lyso_31 N_Lyso_67 1 2.648610e-03 1.957909e-05 ; 0.441363 8.957434e-02 7.676262e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 251 519 - CB_Lyso_31 CA_Lyso_67 1 2.037077e-02 4.237473e-04 ; 0.524425 2.448205e-01 1.571111e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 520 - CB_Lyso_31 CB_Lyso_67 1 0.000000e+00 1.936113e-05 ; 0.404803 -1.936113e-05 2.507500e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 251 521 - CB_Lyso_31 NE2_Lyso_69 1 0.000000e+00 1.378906e-05 ; 0.393515 -1.378906e-05 5.575000e-07 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 251 544 - CB_Lyso_31 CA_Lyso_70 1 0.000000e+00 4.461176e-05 ; 0.433964 -4.461176e-05 9.410500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 251 548 - CB_Lyso_31 CB_Lyso_70 1 1.378418e-02 2.100367e-04 ; 0.497912 2.261554e-01 1.092899e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 251 549 - CB_Lyso_31 CG_Lyso_70 1 6.160278e-03 2.806238e-05 ; 0.407150 3.380774e-01 9.633042e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 251 550 - CB_Lyso_31 OD1_Lyso_70 1 1.229457e-03 1.197052e-06 ; 0.314823 3.156847e-01 6.232423e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 251 551 - CB_Lyso_31 OD2_Lyso_70 1 1.229457e-03 1.197052e-06 ; 0.314823 3.156847e-01 6.232423e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 251 552 - CB_Lyso_31 CE1_Lyso_104 1 0.000000e+00 9.665372e-06 ; 0.382034 -9.665372e-06 3.487500e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 251 810 - CB_Lyso_31 CE2_Lyso_104 1 0.000000e+00 9.665372e-06 ; 0.382034 -9.665372e-06 3.487500e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 251 811 - CB_Lyso_31 CZ_Lyso_104 1 0.000000e+00 7.587531e-06 ; 0.374405 -7.587531e-06 3.167925e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 251 812 - CG_Lyso_31 O_Lyso_31 1 0.000000e+00 2.995873e-06 ; 0.346506 -2.995873e-06 1.000000e+00 6.989013e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 252 258 - CG_Lyso_31 N_Lyso_32 1 0.000000e+00 1.997243e-06 ; 0.334993 -1.997243e-06 9.999993e-01 7.905794e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 252 259 - CG_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.194116e-05 ; 0.388825 -1.194116e-05 1.000000e+00 4.304071e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 260 - CG_Lyso_31 CB_Lyso_32 1 0.000000e+00 6.893939e-05 ; 0.449993 -6.893939e-05 5.767157e-03 4.818285e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 252 261 - CG_Lyso_31 C_Lyso_32 1 1.972291e-03 9.689118e-06 ; 0.412305 1.003686e-01 7.848633e-01 1.114754e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 252 265 - CG_Lyso_31 O_Lyso_32 1 8.318120e-04 2.271920e-06 ; 0.373876 7.613728e-02 4.110498e-01 9.352193e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 252 266 - CG_Lyso_31 N_Lyso_33 1 0.000000e+00 1.573750e-06 ; 0.328406 -1.573750e-06 1.164850e-02 7.473057e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 252 267 - CG_Lyso_31 CA_Lyso_33 1 4.229441e-03 5.206602e-05 ; 0.480520 8.589178e-02 9.653323e-02 1.816849e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 268 - CG_Lyso_31 CB_Lyso_33 1 0.000000e+00 2.242539e-06 ; 0.338243 -2.242539e-06 1.862252e-03 1.172069e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 252 269 - CG_Lyso_31 CG_Lyso_33 1 5.547779e-03 6.820718e-05 ; 0.480417 1.128102e-01 2.591408e-01 2.889691e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 270 - CG_Lyso_31 CD1_Lyso_33 1 0.000000e+00 3.163714e-05 ; 0.421712 -3.163714e-05 5.357997e-03 7.559830e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 271 - CG_Lyso_31 CD2_Lyso_33 1 4.461008e-03 3.335675e-05 ; 0.442206 1.491497e-01 3.468537e-01 1.907980e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 272 - CG_Lyso_31 CD1_Lyso_46 1 0.000000e+00 8.450233e-06 ; 0.377780 -8.450233e-06 7.347500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 364 - CG_Lyso_31 CB_Lyso_49 1 0.000000e+00 7.252863e-06 ; 0.373000 -7.252863e-06 3.922750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 387 - CG_Lyso_31 CA_Lyso_66 1 8.481480e-03 5.697998e-05 ; 0.434385 3.156174e-01 6.224275e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 512 - CG_Lyso_31 CB_Lyso_66 1 2.854494e-03 6.178053e-06 ; 0.359656 3.297210e-01 8.188299e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 252 513 - CG_Lyso_31 CG_Lyso_66 1 3.744975e-03 1.032640e-05 ; 0.374470 3.395385e-01 9.910663e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 514 - CG_Lyso_31 CD1_Lyso_66 1 3.269604e-03 7.934500e-06 ; 0.366582 3.368300e-01 9.402200e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 515 - CG_Lyso_31 CD2_Lyso_66 1 2.325422e-03 4.030730e-06 ; 0.346588 3.353975e-01 9.143906e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 252 516 - CG_Lyso_31 C_Lyso_66 1 5.251788e-03 2.543032e-05 ; 0.411315 2.711456e-01 2.621339e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 252 517 - CG_Lyso_31 O_Lyso_66 1 2.581269e-03 6.733436e-06 ; 0.371023 2.473829e-01 1.651379e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 252 518 - CG_Lyso_31 N_Lyso_67 1 0.000000e+00 1.964365e-06 ; 0.334530 -1.964365e-06 1.820200e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 252 519 - CG_Lyso_31 CA_Lyso_67 1 4.505428e-03 6.603705e-05 ; 0.494700 7.684657e-02 5.993265e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 520 - CG_Lyso_31 CB_Lyso_69 1 0.000000e+00 8.163090e-06 ; 0.376693 -8.163090e-06 1.993025e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 252 540 - CG_Lyso_31 CG_Lyso_69 1 0.000000e+00 6.672881e-06 ; 0.370419 -6.672881e-06 9.441775e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 252 541 - CG_Lyso_31 CD_Lyso_69 1 0.000000e+00 3.723775e-06 ; 0.352843 -3.723775e-06 7.680500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 252 542 - CG_Lyso_31 OE1_Lyso_69 1 0.000000e+00 1.829286e-06 ; 0.332550 -1.829286e-06 4.450000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 252 543 - CG_Lyso_31 NE2_Lyso_69 1 0.000000e+00 2.730981e-06 ; 0.343843 -2.730981e-06 9.571500e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 252 544 - CG_Lyso_31 CA_Lyso_70 1 0.000000e+00 1.912323e-05 ; 0.404387 -1.912323e-05 6.209250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 252 548 - CG_Lyso_31 CG_Lyso_70 1 4.564182e-03 1.536638e-05 ; 0.387140 3.389178e-01 9.791767e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 252 550 - CG_Lyso_31 OD1_Lyso_70 1 1.489040e-03 1.689817e-06 ; 0.322965 3.280299e-01 7.923409e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 252 551 - CG_Lyso_31 OD2_Lyso_70 1 1.489040e-03 1.689817e-06 ; 0.322965 3.280299e-01 7.923409e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 252 552 - ND1_Lyso_31 C_Lyso_31 1 0.000000e+00 5.336706e-06 ; 0.363585 -5.336706e-06 9.999869e-01 7.838305e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 257 - ND1_Lyso_31 O_Lyso_31 1 0.000000e+00 1.650095e-06 ; 0.329705 -1.650095e-06 1.722275e-02 2.451468e-01 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 253 258 - ND1_Lyso_31 N_Lyso_32 1 0.000000e+00 9.932042e-06 ; 0.382901 -9.932042e-06 6.679755e-01 2.852529e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 253 259 - ND1_Lyso_31 CA_Lyso_32 1 0.000000e+00 3.463841e-05 ; 0.424910 -3.463841e-05 3.436781e-01 2.417626e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 260 - ND1_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.351700e-06 ; 0.349762 -3.351700e-06 2.349557e-03 4.072354e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 261 - ND1_Lyso_31 C_Lyso_32 1 0.000000e+00 1.567185e-06 ; 0.328292 -1.567185e-06 2.862140e-02 9.034391e-02 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 265 - ND1_Lyso_31 O_Lyso_32 1 0.000000e+00 4.437513e-07 ; 0.295526 -4.437513e-07 3.225524e-02 8.720346e-02 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 253 266 - ND1_Lyso_31 N_Lyso_33 1 0.000000e+00 4.377341e-07 ; 0.295189 -4.377341e-07 4.143875e-03 1.571474e-02 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 253 267 - ND1_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.558967e-05 ; 0.397560 -1.558967e-05 7.308200e-03 3.982969e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 268 - ND1_Lyso_31 CB_Lyso_33 1 0.000000e+00 2.977183e-06 ; 0.346325 -2.977183e-06 1.726047e-03 2.034802e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 269 - ND1_Lyso_31 CG_Lyso_33 1 0.000000e+00 5.695960e-06 ; 0.365564 -5.695960e-06 4.837377e-03 4.232998e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 270 - ND1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 5.439539e-06 ; 0.364164 -5.439539e-06 1.991500e-05 1.641935e-02 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 253 271 - ND1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 3.325239e-06 ; 0.349531 -3.325239e-06 4.835540e-03 2.931085e-02 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 253 272 - ND1_Lyso_31 CB_Lyso_49 1 0.000000e+00 4.160702e-06 ; 0.356121 -4.160702e-06 4.785575e-04 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 253 387 - ND1_Lyso_31 CA_Lyso_66 1 4.059906e-03 1.258202e-05 ; 0.381832 3.275077e-01 7.843369e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 512 - ND1_Lyso_31 CB_Lyso_66 1 2.243785e-03 3.795351e-06 ; 0.345180 3.316274e-01 8.497548e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 513 - ND1_Lyso_31 CG_Lyso_66 1 2.892495e-03 6.170127e-06 ; 0.358787 3.389932e-01 9.806131e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 514 - ND1_Lyso_31 CD1_Lyso_66 1 2.643703e-03 5.335840e-06 ; 0.355494 3.274631e-01 7.836562e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 253 515 - ND1_Lyso_31 CD2_Lyso_66 1 2.837760e-03 5.984525e-06 ; 0.358104 3.364043e-01 9.324694e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 253 516 - ND1_Lyso_31 C_Lyso_66 1 2.080706e-03 3.537912e-06 ; 0.345480 3.059248e-01 5.155061e-01 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 517 - ND1_Lyso_31 O_Lyso_66 1 5.757229e-04 2.733904e-07 ; 0.279315 3.030984e-01 4.879388e-01 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 253 518 - ND1_Lyso_31 N_Lyso_67 1 2.905468e-03 1.127321e-05 ; 0.396404 1.872081e-01 5.124709e-02 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 253 519 - ND1_Lyso_31 CA_Lyso_67 1 1.013740e-02 1.033385e-04 ; 0.465646 2.486173e-01 1.691496e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 520 - ND1_Lyso_31 CA_Lyso_69 1 7.379788e-03 9.030764e-05 ; 0.480043 1.507660e-01 2.522983e-02 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 539 - ND1_Lyso_31 CB_Lyso_69 1 5.819506e-03 3.448549e-05 ; 0.425394 2.455138e-01 1.592436e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 540 - ND1_Lyso_31 CG_Lyso_69 1 3.736671e-03 1.830407e-05 ; 0.412107 1.907049e-01 5.485291e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 541 - ND1_Lyso_31 CD_Lyso_69 1 2.389965e-03 1.019069e-05 ; 0.402688 1.401262e-01 2.051452e-02 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 542 - ND1_Lyso_31 OE1_Lyso_69 1 9.738174e-04 2.496746e-06 ; 0.369955 9.495562e-02 8.523045e-03 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 253 543 - ND1_Lyso_31 NE2_Lyso_69 1 2.137498e-03 6.225715e-06 ; 0.377903 1.834689e-01 4.765310e-02 0.000000e+00 0.005246 0.001345 1.977551e-06 0.485339 True md_ensemble 253 544 - ND1_Lyso_31 C_Lyso_69 1 0.000000e+00 2.476243e-06 ; 0.341048 -2.476243e-06 2.548525e-04 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 545 - ND1_Lyso_31 N_Lyso_70 1 1.877181e-03 8.037094e-06 ; 0.402963 1.096108e-01 1.133334e-02 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 253 547 - ND1_Lyso_31 CA_Lyso_70 1 1.255527e-02 1.466679e-04 ; 0.476341 2.686932e-01 2.499266e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 253 548 - ND1_Lyso_31 CB_Lyso_70 1 7.954574e-03 4.693064e-05 ; 0.425083 3.370679e-01 9.445800e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 253 549 - ND1_Lyso_31 CG_Lyso_70 1 8.633908e-04 5.490199e-07 ; 0.293245 3.394429e-01 9.892259e-01 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 253 550 - ND1_Lyso_31 OD1_Lyso_70 1 2.817760e-04 5.848605e-08 ; 0.243328 3.393875e-01 9.881595e-01 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 253 551 - ND1_Lyso_31 OD2_Lyso_70 1 2.817760e-04 5.848605e-08 ; 0.243328 3.393875e-01 9.881595e-01 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 253 552 - CD2_Lyso_31 C_Lyso_31 1 0.000000e+00 1.038580e-06 ; 0.317227 -1.038580e-06 1.000000e+00 8.702214e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 257 - CD2_Lyso_31 O_Lyso_31 1 2.372628e-04 2.010428e-07 ; 0.307617 7.000205e-02 9.937183e-01 2.547384e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 254 258 - CD2_Lyso_31 N_Lyso_32 1 0.000000e+00 3.783164e-06 ; 0.353309 -3.783164e-06 9.965904e-01 2.915493e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 254 259 - CD2_Lyso_31 CA_Lyso_32 1 1.228254e-03 5.137353e-06 ; 0.401398 7.341372e-02 9.966494e-01 2.390903e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 260 - CD2_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.303931e-05 ; 0.423239 -3.303931e-05 9.421640e-02 5.073028e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 261 - CD2_Lyso_31 C_Lyso_32 1 9.007535e-04 1.660110e-06 ; 0.350151 1.221842e-01 9.890615e-01 9.191255e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 265 - CD2_Lyso_31 O_Lyso_32 1 3.605811e-04 2.679931e-07 ; 0.300968 1.212892e-01 9.439640e-01 8.926170e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 254 266 - CD2_Lyso_31 N_Lyso_33 1 1.959365e-03 5.267300e-06 ; 0.372888 1.822143e-01 4.974419e-01 1.438594e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 254 267 - CD2_Lyso_31 CA_Lyso_33 1 3.282771e-03 1.698860e-05 ; 0.415897 1.585856e-01 9.254077e-01 4.237157e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 268 - CD2_Lyso_31 CB_Lyso_33 1 3.018072e-03 1.919396e-05 ; 0.430433 1.186410e-01 1.952856e-01 1.944217e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 269 - CD2_Lyso_31 CG_Lyso_33 1 2.911158e-03 1.291631e-05 ; 0.405364 1.640337e-01 9.284961e-01 3.823949e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 270 - CD2_Lyso_31 CD1_Lyso_33 1 0.000000e+00 5.349706e-06 ; 0.363659 -5.349706e-06 5.199673e-02 1.486748e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 271 - CD2_Lyso_31 CD2_Lyso_33 1 1.201937e-03 2.099152e-06 ; 0.347025 1.720521e-01 9.537510e-01 3.360868e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 272 - CD2_Lyso_31 C_Lyso_33 1 0.000000e+00 3.167459e-06 ; 0.348118 -3.167459e-06 9.573025e-04 4.070492e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 273 - CD2_Lyso_31 CG_Lyso_45 1 0.000000e+00 8.025212e-06 ; 0.376159 -8.025212e-06 2.301525e-04 2.317300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 354 - CD2_Lyso_31 CA_Lyso_46 1 0.000000e+00 1.972103e-05 ; 0.405425 -1.972103e-05 4.587000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 361 - CD2_Lyso_31 CG_Lyso_46 1 0.000000e+00 1.777191e-05 ; 0.401925 -1.777191e-05 1.231175e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 363 - CD2_Lyso_31 CD1_Lyso_46 1 2.632166e-03 1.733008e-05 ; 0.432927 9.994611e-02 9.391600e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 364 - CD2_Lyso_31 CA_Lyso_49 1 0.000000e+00 1.440951e-05 ; 0.394961 -1.440951e-05 6.761175e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 386 - CD2_Lyso_31 CB_Lyso_49 1 5.556155e-03 3.666108e-05 ; 0.433084 2.105152e-01 8.063023e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 387 - CD2_Lyso_31 CA_Lyso_66 1 1.116026e-02 1.083830e-04 ; 0.461900 2.872948e-01 3.588423e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 512 - CD2_Lyso_31 CB_Lyso_66 1 4.213256e-03 1.387363e-05 ; 0.385711 3.198788e-01 6.762012e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 513 - CD2_Lyso_31 CG_Lyso_66 1 4.080469e-03 1.227937e-05 ; 0.379966 3.389879e-01 9.805124e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 514 - CD2_Lyso_31 CD1_Lyso_66 1 2.436984e-03 4.406456e-06 ; 0.349038 3.369425e-01 9.422778e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 515 - CD2_Lyso_31 CD2_Lyso_66 1 2.307688e-03 3.948876e-06 ; 0.345846 3.371480e-01 9.460517e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 254 516 - CD2_Lyso_31 C_Lyso_66 1 1.664395e-03 9.742724e-06 ; 0.424526 7.108410e-02 5.357957e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 517 - CD2_Lyso_31 O_Lyso_66 1 0.000000e+00 8.493321e-07 ; 0.311953 -8.493321e-07 1.124482e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 254 518 - CD2_Lyso_31 N_Lyso_67 1 0.000000e+00 2.259176e-06 ; 0.338451 -2.259176e-06 4.998500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 254 519 - CD2_Lyso_31 CA_Lyso_67 1 0.000000e+00 1.955044e-05 ; 0.405132 -1.955044e-05 5.001000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 520 - CD2_Lyso_31 CB_Lyso_69 1 0.000000e+00 1.176179e-05 ; 0.388335 -1.176179e-05 4.657500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 540 - CD2_Lyso_31 CG_Lyso_69 1 0.000000e+00 8.263934e-06 ; 0.377079 -8.263934e-06 1.793900e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 541 - CD2_Lyso_31 CD_Lyso_69 1 0.000000e+00 3.503468e-06 ; 0.351055 -3.503468e-06 1.345300e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 542 - CD2_Lyso_31 OE1_Lyso_69 1 0.000000e+00 1.160767e-06 ; 0.320181 -1.160767e-06 9.323750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 254 543 - CD2_Lyso_31 CA_Lyso_70 1 0.000000e+00 2.766547e-05 ; 0.417024 -2.766547e-05 8.200000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 254 548 - CD2_Lyso_31 CB_Lyso_70 1 0.000000e+00 7.212381e-06 ; 0.372826 -7.212381e-06 5.376350e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 254 549 - CD2_Lyso_31 CG_Lyso_70 1 9.046114e-04 2.264958e-06 ; 0.368496 9.032417e-02 7.789007e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 254 550 - CD2_Lyso_31 OD1_Lyso_70 1 2.965776e-04 2.744782e-07 ; 0.312173 8.011410e-02 6.386425e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 254 551 - CD2_Lyso_31 OD2_Lyso_70 1 2.965776e-04 2.744782e-07 ; 0.312173 8.011410e-02 6.386425e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 254 552 - CE1_Lyso_31 C_Lyso_31 1 0.000000e+00 4.383406e-06 ; 0.357671 -4.383406e-06 6.329759e-01 2.784077e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 257 - CE1_Lyso_31 O_Lyso_31 1 0.000000e+00 5.948060e-07 ; 0.302829 -5.948060e-07 2.484897e-03 9.060212e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 255 258 - CE1_Lyso_31 N_Lyso_32 1 0.000000e+00 2.814920e-06 ; 0.344711 -2.814920e-06 1.744784e-01 1.003807e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 255 259 - CE1_Lyso_31 CA_Lyso_32 1 0.000000e+00 2.134862e-05 ; 0.408113 -2.134862e-05 2.238756e-01 1.217103e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 260 - CE1_Lyso_31 CB_Lyso_32 1 0.000000e+00 4.002060e-06 ; 0.354969 -4.002060e-06 1.126535e-03 2.193516e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 261 - CE1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.757322e-05 ; 0.401548 -1.757322e-05 1.810500e-05 2.177148e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 262 - CE1_Lyso_31 C_Lyso_32 1 0.000000e+00 2.651526e-06 ; 0.342998 -2.651526e-06 7.558299e-02 4.933871e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 265 - CE1_Lyso_31 O_Lyso_32 1 0.000000e+00 1.220431e-06 ; 0.321521 -1.220431e-06 1.861007e-01 7.454171e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 255 266 - CE1_Lyso_31 N_Lyso_33 1 0.000000e+00 4.067243e-07 ; 0.293388 -4.067243e-07 3.107980e-03 9.133325e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 255 267 - CE1_Lyso_31 CA_Lyso_33 1 0.000000e+00 2.209227e-05 ; 0.409280 -2.209227e-05 3.232003e-02 3.842117e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 268 - CE1_Lyso_31 CB_Lyso_33 1 0.000000e+00 5.671695e-06 ; 0.365434 -5.671695e-06 1.050810e-03 2.374449e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 269 - CE1_Lyso_31 CG_Lyso_33 1 0.000000e+00 6.840334e-05 ; 0.449700 -6.840334e-05 8.749555e-03 4.599397e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 270 - CE1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 4.532048e-06 ; 0.358667 -4.532048e-06 1.499367e-03 2.341975e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 255 271 - CE1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 1.511057e-05 ; 0.396528 -1.511057e-05 3.588206e-02 3.848529e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 255 272 - CE1_Lyso_31 C_Lyso_33 1 0.000000e+00 1.909221e-06 ; 0.333737 -1.909221e-06 1.146800e-04 6.494310e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 273 - CE1_Lyso_31 CG_Lyso_45 1 0.000000e+00 8.423545e-06 ; 0.377681 -8.423545e-06 1.518600e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 354 - CE1_Lyso_31 CB_Lyso_49 1 4.462287e-03 2.626456e-05 ; 0.424915 1.895331e-01 5.361710e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 255 387 - CE1_Lyso_31 CA_Lyso_66 1 4.921697e-03 1.880118e-05 ; 0.395377 3.220955e-01 7.059855e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 512 - CE1_Lyso_31 CB_Lyso_66 1 3.246013e-03 8.079474e-06 ; 0.368134 3.260300e-01 7.621189e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 513 - CE1_Lyso_31 CG_Lyso_66 1 3.749872e-03 1.037182e-05 ; 0.374662 3.389361e-01 9.795249e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 514 - CE1_Lyso_31 CD1_Lyso_66 1 2.210464e-03 3.734880e-06 ; 0.345116 3.270622e-01 7.775709e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 255 515 - CE1_Lyso_31 CD2_Lyso_66 1 2.260419e-03 3.776246e-06 ; 0.344465 3.382654e-01 9.668319e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 255 516 - CE1_Lyso_31 C_Lyso_66 1 3.194902e-03 8.899035e-06 ; 0.375100 2.867557e-01 3.551003e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 517 - CE1_Lyso_31 O_Lyso_66 1 1.020639e-03 8.976483e-07 ; 0.309532 2.901205e-01 3.791112e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 255 518 - CE1_Lyso_31 CA_Lyso_67 1 6.821587e-03 9.390324e-05 ; 0.489552 1.238883e-01 1.496001e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 520 - CE1_Lyso_31 CA_Lyso_69 1 1.127143e-02 1.328003e-04 ; 0.477020 2.391655e-01 1.407507e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 539 - CE1_Lyso_31 CB_Lyso_69 1 3.878183e-03 1.344535e-05 ; 0.389037 2.796562e-01 3.093109e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 540 - CE1_Lyso_31 CG_Lyso_69 1 3.552281e-03 1.187708e-05 ; 0.386694 2.656102e-01 2.353837e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 541 - CE1_Lyso_31 CD_Lyso_69 1 2.023926e-03 4.000536e-06 ; 0.354259 2.559831e-01 1.951979e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 542 - CE1_Lyso_31 OE1_Lyso_69 1 7.718966e-04 6.430348e-07 ; 0.306746 2.316454e-01 1.216027e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 255 543 - CE1_Lyso_31 NE2_Lyso_69 1 1.054852e-03 1.110405e-06 ; 0.318944 2.505194e-01 1.755232e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 255 544 - CE1_Lyso_31 C_Lyso_69 1 1.754445e-03 1.069373e-05 ; 0.427397 7.195991e-02 5.449987e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 545 - CE1_Lyso_31 N_Lyso_70 1 2.117186e-03 9.735214e-06 ; 0.407785 1.151099e-01 1.261241e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 255 547 - CE1_Lyso_31 CA_Lyso_70 1 1.148842e-02 1.548465e-04 ; 0.487836 2.130881e-01 8.476683e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 255 548 - CE1_Lyso_31 CB_Lyso_70 1 9.050281e-03 8.214444e-05 ; 0.456723 2.492792e-01 1.713407e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 255 549 - CE1_Lyso_31 CG_Lyso_70 1 2.659740e-03 5.215160e-06 ; 0.353784 3.391180e-01 9.829954e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 255 550 - CE1_Lyso_31 OD1_Lyso_70 1 8.761490e-04 5.715545e-07 ; 0.294496 3.357672e-01 9.209879e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 255 551 - CE1_Lyso_31 OD2_Lyso_70 1 8.761490e-04 5.715545e-07 ; 0.294496 3.357672e-01 9.209879e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 255 552 - NE2_Lyso_31 C_Lyso_31 1 1.224494e-03 4.766752e-06 ; 0.396623 7.863772e-02 9.277828e-01 2.010708e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 257 - NE2_Lyso_31 O_Lyso_31 1 0.000000e+00 4.633542e-06 ; 0.359329 -4.633542e-06 1.138515e-02 5.814756e-02 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 256 258 - NE2_Lyso_31 N_Lyso_32 1 1.179945e-03 4.058954e-06 ; 0.388531 8.575306e-02 3.949439e-01 7.453305e-02 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 256 259 - NE2_Lyso_31 CA_Lyso_32 1 3.980640e-03 3.669015e-05 ; 0.457895 1.079683e-01 7.018841e-01 8.599452e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 260 - NE2_Lyso_31 CB_Lyso_32 1 0.000000e+00 2.438422e-06 ; 0.340611 -2.438422e-06 1.628725e-03 1.641293e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 261 - NE2_Lyso_31 C_Lyso_32 1 1.916550e-03 6.143990e-06 ; 0.383992 1.494617e-01 5.967080e-01 3.262532e-02 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 265 - NE2_Lyso_31 O_Lyso_32 1 5.314157e-04 5.246370e-07 ; 0.315552 1.345705e-01 7.766704e-01 5.672650e-02 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 256 266 - NE2_Lyso_31 N_Lyso_33 1 1.453416e-03 3.814182e-06 ; 0.371394 1.384582e-01 4.448193e-02 3.012320e-03 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 256 267 - NE2_Lyso_31 CA_Lyso_33 1 2.480174e-03 1.075801e-05 ; 0.403839 1.429461e-01 4.314194e-01 2.677422e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 268 - NE2_Lyso_31 CB_Lyso_33 1 0.000000e+00 2.301519e-05 ; 0.410678 -2.301519e-05 2.033928e-02 1.459263e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 269 - NE2_Lyso_31 CG_Lyso_33 1 3.230657e-03 2.334392e-05 ; 0.439691 1.117758e-01 3.106368e-01 3.534303e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 270 - NE2_Lyso_31 CD1_Lyso_33 1 0.000000e+00 1.539094e-05 ; 0.397136 -1.539094e-05 2.052463e-02 1.685159e-02 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 256 271 - NE2_Lyso_31 CD2_Lyso_33 1 1.468572e-03 3.577019e-06 ; 0.366807 1.507332e-01 5.963652e-01 3.181022e-02 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 256 272 - NE2_Lyso_31 C_Lyso_33 1 0.000000e+00 2.272874e-06 ; 0.338622 -2.272874e-06 1.379752e-03 3.690297e-03 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 273 - NE2_Lyso_31 O_Lyso_33 1 0.000000e+00 1.118988e-06 ; 0.319204 -1.118988e-06 1.264100e-04 7.913815e-03 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 256 274 - NE2_Lyso_31 CD_Lyso_45 1 0.000000e+00 3.102145e-06 ; 0.347514 -3.102145e-06 3.147250e-05 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 355 - NE2_Lyso_31 OE1_Lyso_45 1 0.000000e+00 7.548721e-07 ; 0.308903 -7.548721e-07 5.587750e-05 2.734750e-05 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 256 356 - NE2_Lyso_31 OE2_Lyso_45 1 0.000000e+00 7.548721e-07 ; 0.308903 -7.548721e-07 5.587750e-05 2.734750e-05 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 256 357 - NE2_Lyso_31 CA_Lyso_46 1 0.000000e+00 1.202713e-05 ; 0.389057 -1.202713e-05 3.348475e-04 2.484475e-04 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 361 - NE2_Lyso_31 CG_Lyso_46 1 0.000000e+00 1.670080e-05 ; 0.399848 -1.670080e-05 1.494250e-05 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 363 - NE2_Lyso_31 CA_Lyso_49 1 6.251872e-03 6.917464e-05 ; 0.472052 1.412581e-01 2.097104e-02 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 386 - NE2_Lyso_31 CB_Lyso_49 1 3.822426e-03 1.328029e-05 ; 0.389175 2.750492e-01 2.828065e-01 2.979750e-05 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 256 387 - NE2_Lyso_31 CA_Lyso_66 1 8.383004e-03 6.077999e-05 ; 0.439940 2.890538e-01 3.713287e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 512 - NE2_Lyso_31 CB_Lyso_66 1 4.342483e-03 1.514587e-05 ; 0.389427 3.112590e-01 5.718496e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 513 - NE2_Lyso_31 CG_Lyso_66 1 4.318382e-03 1.379980e-05 ; 0.383788 3.378388e-01 9.588450e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 514 - NE2_Lyso_31 CD1_Lyso_66 1 2.944238e-03 6.537801e-06 ; 0.361196 3.314775e-01 8.472800e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 256 515 - NE2_Lyso_31 CD2_Lyso_66 1 2.004458e-03 2.978081e-06 ; 0.337798 3.372855e-01 9.485837e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 256 516 - NE2_Lyso_31 C_Lyso_66 1 2.579746e-03 1.336481e-05 ; 0.415972 1.244891e-01 1.513580e-02 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 517 - NE2_Lyso_31 O_Lyso_66 1 1.242391e-03 3.396485e-06 ; 0.373934 1.136127e-01 1.225051e-02 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 256 518 - NE2_Lyso_31 CA_Lyso_67 1 0.000000e+00 1.818876e-05 ; 0.402702 -1.818876e-05 5.552500e-06 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 520 - NE2_Lyso_31 CA_Lyso_69 1 0.000000e+00 1.360650e-05 ; 0.393078 -1.360650e-05 1.170850e-04 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 539 - NE2_Lyso_31 CB_Lyso_69 1 5.003933e-03 3.859070e-05 ; 0.444490 1.622110e-01 3.151869e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 540 - NE2_Lyso_31 CG_Lyso_69 1 4.280436e-03 2.924597e-05 ; 0.435608 1.566210e-01 2.827225e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 541 - NE2_Lyso_31 CD_Lyso_69 1 2.835016e-03 1.039634e-05 ; 0.392694 1.932727e-01 5.766138e-02 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 542 - NE2_Lyso_31 OE1_Lyso_69 1 1.155942e-03 1.723758e-06 ; 0.338005 1.937920e-01 5.824659e-02 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 256 543 - NE2_Lyso_31 NE2_Lyso_69 1 7.768574e-04 6.652149e-07 ; 0.308156 2.268092e-01 1.106882e-01 0.000000e+00 0.005246 0.001345 1.977551e-06 0.485339 True md_ensemble 256 544 - NE2_Lyso_31 CA_Lyso_70 1 0.000000e+00 1.581826e-05 ; 0.398043 -1.581826e-05 2.688000e-05 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 256 548 - NE2_Lyso_31 CB_Lyso_70 1 0.000000e+00 6.163430e-06 ; 0.367975 -6.163430e-06 2.139400e-04 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 256 549 - NE2_Lyso_31 CG_Lyso_70 1 2.138897e-03 1.129073e-05 ; 0.417275 1.012973e-01 9.641620e-03 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 256 550 - NE2_Lyso_31 OD1_Lyso_70 1 1.237573e-03 2.693914e-06 ; 0.360000 1.421340e-01 2.133131e-02 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 256 551 - NE2_Lyso_31 OD2_Lyso_70 1 1.237573e-03 2.693914e-06 ; 0.360000 1.421340e-01 2.133131e-02 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 256 552 - C_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.388063e-04 ; 0.477017 -1.388063e-04 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 257 262 - C_Lyso_31 CD1_Lyso_32 1 0.000000e+00 6.792224e-05 ; 0.449436 -6.792224e-05 1.480359e-01 4.359216e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 257 263 - C_Lyso_31 CD2_Lyso_32 1 0.000000e+00 3.697563e-05 ; 0.427228 -3.697563e-05 5.338502e-02 6.211214e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 257 264 - C_Lyso_31 O_Lyso_32 1 0.000000e+00 2.143505e-06 ; 0.336972 -2.143505e-06 9.999886e-01 9.250353e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 257 266 - C_Lyso_31 N_Lyso_33 1 0.000000e+00 3.524085e-06 ; 0.351226 -3.524085e-06 1.000000e+00 9.639684e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 257 267 - C_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.163019e-05 ; 0.387971 -1.163019e-05 9.999672e-01 8.001937e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 257 268 - C_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.349963e-05 ; 0.392820 -1.349963e-05 1.718942e-01 1.614281e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 257 269 - C_Lyso_31 CG_Lyso_33 1 0.000000e+00 1.224645e-05 ; 0.389644 -1.224645e-05 9.784499e-01 2.557224e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 257 270 - C_Lyso_31 CD1_Lyso_33 1 0.000000e+00 3.029368e-06 ; 0.346827 -3.029368e-06 4.137665e-03 3.079722e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 257 271 - C_Lyso_31 CD2_Lyso_33 1 2.028648e-03 1.329383e-05 ; 0.432587 7.739328e-02 3.742475e-01 8.309425e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 257 272 - C_Lyso_31 CD2_Lyso_66 1 0.000000e+00 1.060125e-05 ; 0.384987 -1.060125e-05 3.625000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 257 516 - C_Lyso_31 CG_Lyso_70 1 0.000000e+00 3.150816e-06 ; 0.347965 -3.150816e-06 3.299775e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 257 550 - C_Lyso_31 OD1_Lyso_70 1 1.013683e-03 3.094645e-06 ; 0.380877 8.301061e-02 6.756455e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 257 551 - C_Lyso_31 OD2_Lyso_70 1 1.013683e-03 3.094645e-06 ; 0.380877 8.301061e-02 6.756455e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 257 552 - O_Lyso_31 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 258 - O_Lyso_31 CB_Lyso_32 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999580e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 258 261 - O_Lyso_31 CG_Lyso_32 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.392881e-01 8.812204e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 258 262 - O_Lyso_31 CD1_Lyso_32 1 0.000000e+00 3.054266e-06 ; 0.347063 -3.054266e-06 1.578895e-03 2.392068e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 258 263 - O_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.953941e-06 ; 0.346099 -2.953941e-06 3.728222e-03 3.080279e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 258 264 - O_Lyso_31 C_Lyso_32 1 0.000000e+00 7.628476e-07 ; 0.309174 -7.628476e-07 1.000000e+00 9.834809e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 258 265 - O_Lyso_31 O_Lyso_32 1 0.000000e+00 1.046064e-05 ; 0.384559 -1.046064e-05 1.000000e+00 8.956074e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 258 266 - O_Lyso_31 N_Lyso_33 1 0.000000e+00 1.100008e-06 ; 0.318750 -1.100008e-06 9.999588e-01 6.723620e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 258 267 - O_Lyso_31 CA_Lyso_33 1 0.000000e+00 4.236918e-06 ; 0.356660 -4.236918e-06 9.991178e-01 5.249102e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 258 268 - O_Lyso_31 CB_Lyso_33 1 1.226692e-03 5.029782e-06 ; 0.400070 7.479316e-02 7.340726e-01 1.714388e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 258 269 - O_Lyso_31 CG_Lyso_33 1 0.000000e+00 3.272469e-06 ; 0.349065 -3.272469e-06 9.878667e-01 2.840329e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 258 270 - O_Lyso_31 CD1_Lyso_33 1 0.000000e+00 2.265389e-05 ; 0.410137 -2.265389e-05 1.661135e-01 5.413481e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 258 271 - O_Lyso_31 CD2_Lyso_33 1 5.931306e-04 1.030680e-06 ; 0.346733 8.533296e-02 6.445359e-01 1.226333e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 258 272 - O_Lyso_31 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 274 - O_Lyso_31 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 281 - O_Lyso_31 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 290 - O_Lyso_31 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 296 - O_Lyso_31 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 303 - O_Lyso_31 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 309 - O_Lyso_31 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 317 - O_Lyso_31 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 322 - O_Lyso_31 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 325 - O_Lyso_31 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 330 - O_Lyso_31 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 335 - O_Lyso_31 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 344 - O_Lyso_31 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 350 - O_Lyso_31 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 356 - O_Lyso_31 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 357 - O_Lyso_31 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 359 - O_Lyso_31 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 367 - O_Lyso_31 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 372 - O_Lyso_31 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 373 - O_Lyso_31 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 375 - O_Lyso_31 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 384 - O_Lyso_31 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 389 - O_Lyso_31 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 397 - O_Lyso_31 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 401 - O_Lyso_31 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 412 - O_Lyso_31 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 417 - O_Lyso_31 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 420 - O_Lyso_31 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 427 - O_Lyso_31 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 432 - O_Lyso_31 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 435 - O_Lyso_31 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 439 - O_Lyso_31 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 446 - O_Lyso_31 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 454 - O_Lyso_31 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 461 - O_Lyso_31 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 470 - O_Lyso_31 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 475 - O_Lyso_31 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 476 - O_Lyso_31 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 478 - O_Lyso_31 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 484 - O_Lyso_31 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 485 - O_Lyso_31 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 487 - O_Lyso_31 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 492 - O_Lyso_31 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 498 - O_Lyso_31 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 499 - O_Lyso_31 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 501 - O_Lyso_31 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 510 - O_Lyso_31 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 518 - O_Lyso_31 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 529 - O_Lyso_31 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 534 - O_Lyso_31 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 537 - O_Lyso_31 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 543 - O_Lyso_31 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 546 - O_Lyso_31 OD1_Lyso_70 1 0.000000e+00 4.772298e-06 ; 0.360214 -4.772298e-06 2.277500e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 258 551 - O_Lyso_31 OD2_Lyso_70 1 0.000000e+00 4.772298e-06 ; 0.360214 -4.772298e-06 2.277500e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 258 552 - O_Lyso_31 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 554 - O_Lyso_31 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 561 - O_Lyso_31 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 566 - O_Lyso_31 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 567 - O_Lyso_31 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 569 - O_Lyso_31 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 574 - O_Lyso_31 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 579 - O_Lyso_31 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 586 - O_Lyso_31 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 597 - O_Lyso_31 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 601 - O_Lyso_31 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 609 - O_Lyso_31 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 617 - O_Lyso_31 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 628 - O_Lyso_31 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 633 - O_Lyso_31 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 636 - O_Lyso_31 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 641 - O_Lyso_31 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 650 - O_Lyso_31 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 658 - O_Lyso_31 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 667 - O_Lyso_31 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 674 - O_Lyso_31 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 681 - O_Lyso_31 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 693 - O_Lyso_31 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 698 - O_Lyso_31 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 699 - O_Lyso_31 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 701 - O_Lyso_31 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 707 - O_Lyso_31 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 715 - O_Lyso_31 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 720 - O_Lyso_31 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 721 - O_Lyso_31 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 723 - O_Lyso_31 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 728 - O_Lyso_31 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 735 - O_Lyso_31 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 746 - O_Lyso_31 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 757 - O_Lyso_31 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 762 - O_Lyso_31 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 767 - O_Lyso_31 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 772 - O_Lyso_31 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 780 - O_Lyso_31 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 785 - O_Lyso_31 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 788 - O_Lyso_31 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 796 - O_Lyso_31 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 803 - O_Lyso_31 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 814 - O_Lyso_31 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 820 - O_Lyso_31 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 823 - O_Lyso_31 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 831 - O_Lyso_31 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 835 - O_Lyso_31 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 841 - O_Lyso_31 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 842 - O_Lyso_31 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 844 - O_Lyso_31 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 851 - O_Lyso_31 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 855 - O_Lyso_31 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 862 - O_Lyso_31 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 867 - O_Lyso_31 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 871 - O_Lyso_31 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 882 - O_Lyso_31 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 889 - O_Lyso_31 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 894 - O_Lyso_31 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 897 - O_Lyso_31 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 903 - O_Lyso_31 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 911 - O_Lyso_31 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 922 - O_Lyso_31 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 930 - O_Lyso_31 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 938 - O_Lyso_31 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 944 - O_Lyso_31 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 947 - O_Lyso_31 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 953 - O_Lyso_31 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 956 - O_Lyso_31 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 965 - O_Lyso_31 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 976 - O_Lyso_31 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 990 - O_Lyso_31 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 995 - O_Lyso_31 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 996 - O_Lyso_31 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 998 - O_Lyso_31 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1004 - O_Lyso_31 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1005 - O_Lyso_31 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1007 - O_Lyso_31 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1012 - O_Lyso_31 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1017 - O_Lyso_31 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1024 - O_Lyso_31 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1029 - O_Lyso_31 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1032 - O_Lyso_31 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1040 - O_Lyso_31 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1045 - O_Lyso_31 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1054 - O_Lyso_31 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1060 - O_Lyso_31 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1071 - O_Lyso_31 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1085 - O_Lyso_31 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1097 - O_Lyso_31 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1102 - O_Lyso_31 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1105 - O_Lyso_31 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1111 - O_Lyso_31 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1114 - O_Lyso_31 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1121 - O_Lyso_31 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1128 - O_Lyso_31 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1133 - O_Lyso_31 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1136 - O_Lyso_31 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1147 - O_Lyso_31 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1152 - O_Lyso_31 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1161 - O_Lyso_31 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1172 - O_Lyso_31 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1179 - O_Lyso_31 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1187 - O_Lyso_31 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1194 - O_Lyso_31 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1201 - O_Lyso_31 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1206 - O_Lyso_31 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1217 - O_Lyso_31 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1224 - O_Lyso_31 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1228 - O_Lyso_31 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1235 - O_Lyso_31 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1249 - O_Lyso_31 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1254 - O_Lyso_31 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1255 - O_Lyso_31 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1257 - O_Lyso_31 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1262 - O_Lyso_31 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 258 1274 - O_Lyso_31 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1283 - O_Lyso_31 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 258 1284 - N_Lyso_32 CD1_Lyso_32 1 0.000000e+00 3.783375e-05 ; 0.428046 -3.783375e-05 9.826409e-01 9.960429e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 259 263 - N_Lyso_32 CD2_Lyso_32 1 0.000000e+00 2.745916e-05 ; 0.416764 -2.745916e-05 6.973003e-01 8.720705e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 259 264 - N_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.212652e-05 ; 0.389324 -1.212652e-05 9.999992e-01 9.998458e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 259 268 - N_Lyso_32 CB_Lyso_33 1 0.000000e+00 3.039893e-06 ; 0.346927 -3.039893e-06 1.194645e-03 1.764362e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 259 269 - N_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.548427e-05 ; 0.397336 -1.548427e-05 4.093059e-01 1.829921e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 259 270 - N_Lyso_32 CD1_Lyso_33 1 0.000000e+00 2.531892e-06 ; 0.341681 -2.531892e-06 2.074000e-04 1.682826e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 259 271 - N_Lyso_32 CD2_Lyso_33 1 0.000000e+00 2.472080e-05 ; 0.413132 -2.472080e-05 6.940702e-03 2.528900e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 259 272 - N_Lyso_32 CG_Lyso_70 1 0.000000e+00 2.306810e-06 ; 0.339040 -2.306810e-06 4.056500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 259 550 - N_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.159257e-07 ; 0.293935 -4.159257e-07 8.434000e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 259 551 - N_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.159257e-07 ; 0.293935 -4.159257e-07 8.434000e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 259 552 - CA_Lyso_32 CB_Lyso_33 1 0.000000e+00 4.110570e-05 ; 0.431014 -4.110570e-05 9.999941e-01 9.999999e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 260 269 - CA_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.982190e-05 ; 0.437977 -4.982190e-05 9.999470e-01 9.961286e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 260 270 - CA_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.812418e-04 ; 0.487740 -1.812418e-04 4.736316e-02 2.014588e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 260 271 - CA_Lyso_32 CD2_Lyso_33 1 0.000000e+00 4.754511e-05 ; 0.436273 -4.754511e-05 8.605228e-01 4.934690e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 260 272 - CA_Lyso_32 C_Lyso_33 1 0.000000e+00 1.165491e-05 ; 0.388039 -1.165491e-05 9.999981e-01 9.999839e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 260 273 - CA_Lyso_32 O_Lyso_33 1 0.000000e+00 3.642544e-05 ; 0.426695 -3.642544e-05 1.567616e-01 7.232475e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 260 274 - CA_Lyso_32 N_Lyso_34 1 0.000000e+00 5.695280e-06 ; 0.365561 -5.695280e-06 9.997547e-01 5.017374e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 260 275 - CA_Lyso_32 CA_Lyso_34 1 0.000000e+00 4.271268e-05 ; 0.432394 -4.271268e-05 9.992531e-01 4.795681e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 260 276 - CA_Lyso_32 CB_Lyso_34 1 0.000000e+00 8.061149e-05 ; 0.455897 -8.061149e-05 1.010700e-04 1.809158e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 260 277 - CA_Lyso_32 C_Lyso_34 1 0.000000e+00 2.143034e-05 ; 0.408243 -2.143034e-05 2.270404e-02 2.075698e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 260 280 - CA_Lyso_32 O_Lyso_34 1 0.000000e+00 2.364680e-06 ; 0.339741 -2.364680e-06 1.712020e-03 3.326490e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 260 281 - CA_Lyso_32 CA_Lyso_35 1 0.000000e+00 7.042050e-05 ; 0.450791 -7.042050e-05 1.103500e-05 7.706120e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 260 283 - CA_Lyso_32 CG_Lyso_35 1 0.000000e+00 5.059585e-05 ; 0.438540 -5.059585e-05 9.523000e-05 4.719987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 260 285 - CA_Lyso_32 CD_Lyso_35 1 0.000000e+00 4.838045e-05 ; 0.436907 -4.838045e-05 5.064750e-05 1.584080e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 260 286 - CA_Lyso_32 CE_Lyso_35 1 0.000000e+00 4.163540e-05 ; 0.431475 -4.163540e-05 3.208750e-04 2.470512e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 260 287 - CA_Lyso_32 NZ_Lyso_35 1 0.000000e+00 2.110556e-05 ; 0.407724 -2.110556e-05 5.508000e-05 3.272685e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 260 288 - CA_Lyso_32 CG_Lyso_45 1 0.000000e+00 5.966904e-05 ; 0.444610 -5.966904e-05 4.117500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 260 354 - CA_Lyso_32 CG_Lyso_70 1 0.000000e+00 2.732368e-05 ; 0.416593 -2.732368e-05 9.750000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 260 550 - CA_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.875272e-06 ; 0.360855 -4.875272e-06 6.863500e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 260 551 - CA_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.875272e-06 ; 0.360855 -4.875272e-06 6.863500e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 260 552 - CB_Lyso_32 CA_Lyso_33 1 0.000000e+00 4.611251e-05 ; 0.435163 -4.611251e-05 1.000000e+00 9.999810e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 261 268 - CB_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.156512e-04 ; 0.494857 -2.156512e-04 2.391536e-02 4.760064e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 261 269 - CB_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.313370e-04 ; 0.524286 -4.313370e-04 3.016196e-02 2.533273e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 261 270 - CB_Lyso_32 CD2_Lyso_33 1 0.000000e+00 2.021692e-05 ; 0.406265 -2.021692e-05 3.697500e-06 4.723800e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 261 272 - CB_Lyso_32 C_Lyso_33 1 0.000000e+00 9.762005e-06 ; 0.382350 -9.762005e-06 8.636208e-01 6.206240e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 261 273 - CB_Lyso_32 N_Lyso_34 1 2.291206e-03 1.576268e-05 ; 0.436108 8.326032e-02 5.051512e-01 1.000659e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 261 275 - CB_Lyso_32 CA_Lyso_34 1 6.661666e-03 1.255555e-04 ; 0.515872 8.836291e-02 8.208270e-01 1.472397e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 261 276 - CB_Lyso_32 C_Lyso_34 1 0.000000e+00 2.224425e-06 ; 0.338014 -2.224425e-06 5.056620e-03 2.468553e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 261 280 - CB_Lyso_32 O_Lyso_34 1 0.000000e+00 2.658420e-06 ; 0.343072 -2.658420e-06 4.219825e-04 3.966560e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 261 281 - CB_Lyso_32 N_Lyso_35 1 0.000000e+00 7.384689e-06 ; 0.373561 -7.384689e-06 3.085000e-06 2.432025e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 261 282 - CB_Lyso_32 CA_Lyso_35 1 0.000000e+00 2.106809e-05 ; 0.407664 -2.106809e-05 2.686000e-04 1.003547e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 261 283 - CB_Lyso_32 CG_Lyso_35 1 0.000000e+00 7.120520e-05 ; 0.451207 -7.120520e-05 1.032388e-02 5.460310e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 261 285 - CB_Lyso_32 CD_Lyso_35 1 0.000000e+00 1.697277e-05 ; 0.400386 -1.697277e-05 1.814512e-03 3.499672e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 261 286 - CB_Lyso_32 CE_Lyso_35 1 5.245685e-03 7.073800e-05 ; 0.487875 9.725046e-02 3.605494e-02 5.441047e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 261 287 - CB_Lyso_32 NZ_Lyso_35 1 0.000000e+00 7.795126e-06 ; 0.375248 -7.795126e-06 9.867125e-04 4.552072e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 261 288 - CG_Lyso_32 O_Lyso_32 1 0.000000e+00 2.784986e-06 ; 0.344404 -2.784986e-06 9.999919e-01 9.995763e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 262 266 - CG_Lyso_32 N_Lyso_33 1 0.000000e+00 5.154790e-06 ; 0.362536 -5.154790e-06 9.999954e-01 9.999757e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 262 267 - CG_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.949028e-05 ; 0.405028 -1.949028e-05 9.998845e-01 9.915844e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 262 268 - CG_Lyso_32 CB_Lyso_33 1 0.000000e+00 6.959537e-05 ; 0.450348 -6.959537e-05 6.714995e-01 2.063918e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 262 269 - CG_Lyso_32 CG_Lyso_33 1 0.000000e+00 3.947845e-04 ; 0.520431 -3.947845e-04 1.031260e-01 1.368614e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 262 270 - CG_Lyso_32 C_Lyso_33 1 1.260577e-03 5.479327e-06 ; 0.403980 7.250223e-02 9.701302e-01 2.368902e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 262 273 - CG_Lyso_32 O_Lyso_33 1 0.000000e+00 3.154983e-05 ; 0.421615 -3.154983e-05 2.702980e-01 1.830187e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 262 274 - CG_Lyso_32 N_Lyso_34 1 1.394749e-03 3.503575e-06 ; 0.368697 1.388101e-01 9.756598e-01 6.562119e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 262 275 - CG_Lyso_32 CA_Lyso_34 1 2.041178e-03 1.107876e-05 ; 0.419213 9.401795e-02 9.848191e-01 1.582606e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 262 276 - CG_Lyso_32 CB_Lyso_34 1 1.071921e-02 2.937134e-04 ; 0.549069 9.780063e-02 6.506039e-01 9.713778e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 262 277 - CG_Lyso_32 CG2_Lyso_34 1 0.000000e+00 4.204416e-05 ; 0.431826 -4.204416e-05 3.995000e-06 6.617609e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 262 279 - CG_Lyso_32 C_Lyso_34 1 4.003666e-03 1.747186e-05 ; 0.404247 2.293594e-01 9.733945e-01 1.125495e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 262 280 - CG_Lyso_32 O_Lyso_34 1 2.827862e-03 1.073632e-05 ; 0.394972 1.862090e-01 8.524599e-01 2.281048e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 262 281 - CG_Lyso_32 N_Lyso_35 1 9.033333e-03 6.222005e-05 ; 0.436195 3.278730e-01 7.899281e-01 8.483100e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 262 282 - CG_Lyso_32 CA_Lyso_35 1 1.678768e-02 2.994968e-04 ; 0.511172 2.352497e-01 9.444097e-01 9.738040e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 262 283 - CG_Lyso_32 CB_Lyso_35 1 1.811393e-02 3.487649e-04 ; 0.517710 2.351975e-01 5.847598e-01 6.035730e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 262 284 - CG_Lyso_32 CG_Lyso_35 1 6.195455e-03 3.968967e-05 ; 0.430957 2.417736e-01 9.516818e-01 8.643872e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 262 285 - CG_Lyso_32 CD_Lyso_35 1 1.237514e-02 1.547838e-04 ; 0.481795 2.473514e-01 7.587527e-01 6.183187e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 262 286 - CG_Lyso_32 CE_Lyso_35 1 5.676247e-03 3.850950e-05 ; 0.435095 2.091678e-01 7.475439e-01 1.280001e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 262 287 - CG_Lyso_32 NZ_Lyso_35 1 3.661465e-03 2.795782e-05 ; 0.443753 1.198800e-01 9.218648e-02 8.959387e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 262 288 - CD1_Lyso_32 C_Lyso_32 1 0.000000e+00 2.187748e-06 ; 0.337546 -2.187748e-06 9.989536e-01 9.509539e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 263 265 - CD1_Lyso_32 O_Lyso_32 1 3.839002e-04 4.769740e-07 ; 0.327878 7.724705e-02 7.337749e-01 1.633841e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 263 266 - CD1_Lyso_32 N_Lyso_33 1 0.000000e+00 3.756046e-06 ; 0.353097 -3.756046e-06 8.921217e-01 2.994981e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 263 267 - CD1_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.331185e-05 ; 0.392362 -1.331185e-05 8.876366e-01 2.542817e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 263 268 - CD1_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.705483e-05 ; 0.416250 -2.705483e-05 1.252782e-01 4.232198e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 263 269 - CD1_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.469282e-05 ; 0.395602 -1.469282e-05 1.696647e-03 2.968886e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 263 270 - CD1_Lyso_32 C_Lyso_33 1 1.830082e-03 6.648431e-06 ; 0.392080 1.259395e-01 7.623336e-01 6.585416e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 263 273 - CD1_Lyso_32 O_Lyso_33 1 0.000000e+00 6.126552e-06 ; 0.367791 -6.126552e-06 3.960861e-02 6.514563e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 263 274 - CD1_Lyso_32 N_Lyso_34 1 1.443796e-03 2.214263e-06 ; 0.339589 2.353546e-01 8.719440e-01 8.972507e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 263 275 - CD1_Lyso_32 CA_Lyso_34 1 2.364429e-03 7.487607e-06 ; 0.383209 1.866592e-01 9.035510e-01 2.396690e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 263 276 - CD1_Lyso_32 CB_Lyso_34 1 8.230365e-03 1.366868e-04 ; 0.505108 1.238944e-01 3.296521e-01 2.963228e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 263 277 - CD1_Lyso_32 C_Lyso_34 1 1.849270e-03 3.025414e-06 ; 0.343266 2.825895e-01 8.908209e-01 3.658605e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 263 280 - CD1_Lyso_32 O_Lyso_34 1 8.787962e-04 8.780290e-07 ; 0.316182 2.198910e-01 8.636355e-01 1.200455e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 263 281 - CD1_Lyso_32 N_Lyso_35 1 3.719276e-03 1.070855e-05 ; 0.377177 3.229434e-01 7.177230e-01 1.317477e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 263 282 - CD1_Lyso_32 CA_Lyso_35 1 7.904153e-03 6.055970e-05 ; 0.444005 2.579092e-01 9.021106e-01 5.987017e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 263 283 - CD1_Lyso_32 CB_Lyso_35 1 9.912292e-03 9.885868e-05 ; 0.463952 2.484696e-01 5.422882e-01 4.324128e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 263 284 - CD1_Lyso_32 CG_Lyso_35 1 3.190871e-03 9.478687e-06 ; 0.379146 2.685409e-01 9.236939e-01 4.985335e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 263 285 - CD1_Lyso_32 CD_Lyso_35 1 4.824342e-03 2.486864e-05 ; 0.415626 2.339721e-01 5.569886e-01 5.887712e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 263 286 - CD1_Lyso_32 CE_Lyso_35 1 1.946694e-03 4.582043e-06 ; 0.364721 2.067646e-01 5.992092e-01 1.075096e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 263 287 - CD1_Lyso_32 NZ_Lyso_35 1 1.392306e-03 4.149014e-06 ; 0.379346 1.168059e-01 7.771949e-02 8.018655e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 263 288 - CD1_Lyso_32 C_Lyso_35 1 0.000000e+00 7.085873e-06 ; 0.372277 -7.085873e-06 4.955000e-05 6.963050e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 263 289 - CD2_Lyso_32 C_Lyso_32 1 0.000000e+00 1.643060e-06 ; 0.329588 -1.643060e-06 9.999776e-01 9.983664e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 264 265 - CD2_Lyso_32 O_Lyso_32 1 0.000000e+00 1.929943e-06 ; 0.334038 -1.929943e-06 6.198443e-01 2.043142e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 264 266 - CD2_Lyso_32 N_Lyso_33 1 0.000000e+00 2.701043e-06 ; 0.343527 -2.701043e-06 3.247762e-01 5.358882e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 264 267 - CD2_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.079391e-05 ; 0.385566 -1.079391e-05 3.858924e-01 2.832022e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 264 268 - CD2_Lyso_32 CB_Lyso_33 1 0.000000e+00 4.100849e-05 ; 0.430929 -4.100849e-05 4.190780e-02 1.715939e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 264 269 - CD2_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.975000e-05 ; 0.405475 -1.975000e-05 5.452825e-04 3.424251e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 264 270 - CD2_Lyso_32 C_Lyso_33 1 9.869791e-04 2.632642e-06 ; 0.372404 9.250477e-02 1.550009e-01 2.565248e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 264 273 - CD2_Lyso_32 O_Lyso_33 1 0.000000e+00 9.525754e-06 ; 0.381571 -9.525754e-06 2.245589e-02 4.013492e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 264 274 - CD2_Lyso_32 N_Lyso_34 1 7.415141e-04 8.535881e-07 ; 0.323734 1.610388e-01 2.426678e-01 1.059342e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 264 275 - CD2_Lyso_32 CA_Lyso_34 1 2.382155e-03 8.627640e-06 ; 0.391881 1.644326e-01 8.607130e-01 3.517394e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 264 276 - CD2_Lyso_32 CB_Lyso_34 1 0.000000e+00 5.945080e-05 ; 0.444474 -5.945080e-05 9.754002e-02 4.440803e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 264 277 - CD2_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.468461e-05 ; 0.395584 -1.468461e-05 1.400000e-05 3.374432e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 264 279 - CD2_Lyso_32 C_Lyso_34 1 1.389053e-03 1.932099e-06 ; 0.334107 2.496597e-01 5.262794e-01 4.100482e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 264 280 - CD2_Lyso_32 O_Lyso_34 1 4.397951e-04 3.453181e-07 ; 0.303735 1.400301e-01 1.602652e-01 1.052645e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 264 281 - CD2_Lyso_32 N_Lyso_35 1 2.510079e-03 5.685436e-06 ; 0.362393 2.770455e-01 2.940006e-01 3.041775e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 264 282 - CD2_Lyso_32 CA_Lyso_35 1 9.308501e-03 8.276754e-05 ; 0.455159 2.617215e-01 6.527673e-01 4.022670e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 264 283 - CD2_Lyso_32 CB_Lyso_35 1 1.029581e-02 9.936572e-05 ; 0.461420 2.667006e-01 4.803225e-01 2.686830e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 264 284 - CD2_Lyso_32 CG_Lyso_35 1 2.889469e-03 7.181164e-06 ; 0.368041 2.906572e-01 9.409258e-01 3.303305e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 264 285 - CD2_Lyso_32 CD_Lyso_35 1 4.561828e-03 1.946407e-05 ; 0.402732 2.672910e-01 8.582630e-01 4.746155e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 264 286 - CD2_Lyso_32 CE_Lyso_35 1 1.515587e-03 2.464947e-06 ; 0.342929 2.329669e-01 8.183626e-01 8.821350e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 264 287 - CD2_Lyso_32 NZ_Lyso_35 1 1.700598e-03 3.445742e-06 ; 0.355724 2.098266e-01 3.794359e-01 6.414277e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 264 288 - CD2_Lyso_32 C_Lyso_35 1 0.000000e+00 7.841603e-06 ; 0.375434 -7.841603e-06 1.721500e-05 7.398650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 264 289 - C_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.221319e-05 ; 0.389555 -1.221319e-05 1.000000e+00 9.999893e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 265 270 - C_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.513549e-05 ; 0.396582 -1.513549e-05 9.201048e-02 4.280089e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 265 271 - C_Lyso_32 CD2_Lyso_33 1 0.000000e+00 8.282974e-06 ; 0.377151 -8.282974e-06 9.827147e-01 6.301599e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 265 272 - C_Lyso_32 O_Lyso_33 1 0.000000e+00 4.534187e-06 ; 0.358681 -4.534187e-06 9.985506e-01 9.360167e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 265 274 - C_Lyso_32 N_Lyso_34 1 0.000000e+00 1.874519e-06 ; 0.333227 -1.874519e-06 9.999994e-01 9.715762e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 265 275 - C_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.065709e-05 ; 0.385156 -1.065709e-05 9.998326e-01 8.251655e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 265 276 - C_Lyso_32 CB_Lyso_34 1 0.000000e+00 2.381651e-04 ; 0.498969 -2.381651e-04 5.480002e-03 2.978641e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 265 277 - C_Lyso_32 C_Lyso_34 1 0.000000e+00 1.965692e-05 ; 0.405315 -1.965692e-05 6.242180e-03 3.335560e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 265 280 - C_Lyso_32 O_Lyso_34 1 0.000000e+00 7.529764e-07 ; 0.308839 -7.529764e-07 2.006625e-04 3.098405e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 265 281 - O_Lyso_32 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 266 - O_Lyso_32 CB_Lyso_33 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999917e-01 9.999156e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 266 269 - O_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.651157e-05 ; 0.399468 -1.651157e-05 9.833462e-01 8.745741e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 266 270 - O_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.011877e-05 ; 0.383496 -1.011877e-05 1.672538e-02 2.223751e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 266 271 - O_Lyso_32 CD2_Lyso_33 1 0.000000e+00 1.238778e-05 ; 0.390016 -1.238778e-05 6.215287e-01 3.151182e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 266 272 - O_Lyso_32 C_Lyso_33 1 0.000000e+00 1.176376e-06 ; 0.320538 -1.176376e-06 9.999982e-01 9.853660e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 266 273 - O_Lyso_32 O_Lyso_33 1 0.000000e+00 4.418819e-06 ; 0.357911 -4.418819e-06 1.000000e+00 9.094178e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 266 274 - O_Lyso_32 N_Lyso_34 1 0.000000e+00 4.376020e-06 ; 0.357621 -4.376020e-06 7.727052e-01 7.050335e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 266 275 - O_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.391847e-05 ; 0.393821 -1.391847e-05 4.548843e-01 5.609780e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 266 276 - O_Lyso_32 CB_Lyso_34 1 0.000000e+00 6.808204e-06 ; 0.371039 -6.808204e-06 3.441500e-05 3.058315e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 266 277 - O_Lyso_32 C_Lyso_34 1 0.000000e+00 7.359052e-07 ; 0.308249 -7.359052e-07 1.230075e-04 2.055157e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 266 280 - O_Lyso_32 O_Lyso_34 1 0.000000e+00 6.141266e-06 ; 0.367865 -6.141266e-06 1.104170e-03 6.371529e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 266 281 - O_Lyso_32 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 290 - O_Lyso_32 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 296 - O_Lyso_32 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 303 - O_Lyso_32 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 309 - O_Lyso_32 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 317 - O_Lyso_32 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 322 - O_Lyso_32 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 325 - O_Lyso_32 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 330 - O_Lyso_32 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 335 - O_Lyso_32 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 344 - O_Lyso_32 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 350 - O_Lyso_32 CD_Lyso_45 1 0.000000e+00 1.242890e-06 ; 0.322010 -1.242890e-06 4.835500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 266 355 - O_Lyso_32 OE1_Lyso_45 1 0.000000e+00 2.447366e-06 ; 0.340715 -2.447366e-06 1.277467e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 266 356 - O_Lyso_32 OE2_Lyso_45 1 0.000000e+00 2.447366e-06 ; 0.340715 -2.447366e-06 1.277467e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 266 357 - O_Lyso_32 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 359 - O_Lyso_32 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 367 - O_Lyso_32 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 372 - O_Lyso_32 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 373 - O_Lyso_32 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 375 - O_Lyso_32 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 384 - O_Lyso_32 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 389 - O_Lyso_32 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 397 - O_Lyso_32 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 401 - O_Lyso_32 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 412 - O_Lyso_32 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 417 - O_Lyso_32 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 420 - O_Lyso_32 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 427 - O_Lyso_32 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 432 - O_Lyso_32 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 435 - O_Lyso_32 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 439 - O_Lyso_32 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 446 - O_Lyso_32 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 454 - O_Lyso_32 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 461 - O_Lyso_32 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 470 - O_Lyso_32 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 475 - O_Lyso_32 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 476 - O_Lyso_32 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 478 - O_Lyso_32 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 484 - O_Lyso_32 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 485 - O_Lyso_32 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 487 - O_Lyso_32 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 492 - O_Lyso_32 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 498 - O_Lyso_32 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 499 - O_Lyso_32 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 501 - O_Lyso_32 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 510 - O_Lyso_32 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 518 - O_Lyso_32 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 529 - O_Lyso_32 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 534 - O_Lyso_32 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 537 - O_Lyso_32 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 543 - O_Lyso_32 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 546 - O_Lyso_32 OD1_Lyso_70 1 0.000000e+00 3.332339e-06 ; 0.349593 -3.332339e-06 1.148150e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 266 551 - O_Lyso_32 OD2_Lyso_70 1 0.000000e+00 3.332339e-06 ; 0.349593 -3.332339e-06 1.148150e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 266 552 - O_Lyso_32 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 554 - O_Lyso_32 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 561 - O_Lyso_32 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 566 - O_Lyso_32 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 567 - O_Lyso_32 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 569 - O_Lyso_32 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 574 - O_Lyso_32 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 579 - O_Lyso_32 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 586 - O_Lyso_32 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 597 - O_Lyso_32 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 601 - O_Lyso_32 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 609 - O_Lyso_32 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 617 - O_Lyso_32 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 628 - O_Lyso_32 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 633 - O_Lyso_32 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 636 - O_Lyso_32 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 641 - O_Lyso_32 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 650 - O_Lyso_32 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 658 - O_Lyso_32 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 667 - O_Lyso_32 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 674 - O_Lyso_32 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 681 - O_Lyso_32 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 693 - O_Lyso_32 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 698 - O_Lyso_32 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 699 - O_Lyso_32 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 701 - O_Lyso_32 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 707 - O_Lyso_32 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 715 - O_Lyso_32 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 720 - O_Lyso_32 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 721 - O_Lyso_32 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 723 - O_Lyso_32 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 728 - O_Lyso_32 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 735 - O_Lyso_32 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 746 - O_Lyso_32 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 757 - O_Lyso_32 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 762 - O_Lyso_32 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 767 - O_Lyso_32 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 772 - O_Lyso_32 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 780 - O_Lyso_32 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 785 - O_Lyso_32 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 788 - O_Lyso_32 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 796 - O_Lyso_32 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 803 - O_Lyso_32 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 814 - O_Lyso_32 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 820 - O_Lyso_32 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 823 - O_Lyso_32 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 831 - O_Lyso_32 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 835 - O_Lyso_32 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 841 - O_Lyso_32 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 842 - O_Lyso_32 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 844 - O_Lyso_32 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 851 - O_Lyso_32 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 855 - O_Lyso_32 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 862 - O_Lyso_32 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 867 - O_Lyso_32 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 871 - O_Lyso_32 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 882 - O_Lyso_32 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 889 - O_Lyso_32 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 894 - O_Lyso_32 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 897 - O_Lyso_32 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 903 - O_Lyso_32 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 911 - O_Lyso_32 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 922 - O_Lyso_32 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 930 - O_Lyso_32 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 938 - O_Lyso_32 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 944 - O_Lyso_32 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 947 - O_Lyso_32 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 953 - O_Lyso_32 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 956 - O_Lyso_32 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 965 - O_Lyso_32 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 976 - O_Lyso_32 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 990 - O_Lyso_32 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 995 - O_Lyso_32 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 996 - O_Lyso_32 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 998 - O_Lyso_32 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1004 - O_Lyso_32 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1005 - O_Lyso_32 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1007 - O_Lyso_32 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1012 - O_Lyso_32 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1017 - O_Lyso_32 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1024 - O_Lyso_32 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1029 - O_Lyso_32 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1032 - O_Lyso_32 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1040 - O_Lyso_32 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1045 - O_Lyso_32 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1054 - O_Lyso_32 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1060 - O_Lyso_32 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1071 - O_Lyso_32 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1085 - O_Lyso_32 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1097 - O_Lyso_32 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1102 - O_Lyso_32 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1105 - O_Lyso_32 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1111 - O_Lyso_32 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1114 - O_Lyso_32 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1121 - O_Lyso_32 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1128 - O_Lyso_32 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1133 - O_Lyso_32 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1136 - O_Lyso_32 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1147 - O_Lyso_32 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1152 - O_Lyso_32 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1161 - O_Lyso_32 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1172 - O_Lyso_32 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1179 - O_Lyso_32 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1187 - O_Lyso_32 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1194 - O_Lyso_32 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1201 - O_Lyso_32 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1206 - O_Lyso_32 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1217 - O_Lyso_32 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1224 - O_Lyso_32 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1228 - O_Lyso_32 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1235 - O_Lyso_32 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1249 - O_Lyso_32 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1254 - O_Lyso_32 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1255 - O_Lyso_32 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1257 - O_Lyso_32 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1262 - O_Lyso_32 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 266 1274 - O_Lyso_32 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1283 - O_Lyso_32 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 266 1284 - N_Lyso_33 CD1_Lyso_33 1 0.000000e+00 2.207697e-05 ; 0.409256 -2.207697e-05 9.999904e-01 9.966783e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 267 271 - N_Lyso_33 CD2_Lyso_33 1 0.000000e+00 5.978885e-06 ; 0.367044 -5.978885e-06 9.978830e-01 8.803401e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 267 272 - N_Lyso_33 CA_Lyso_34 1 0.000000e+00 4.043527e-06 ; 0.355274 -4.043527e-06 1.000000e+00 9.999797e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 267 276 - N_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.544022e-05 ; 0.397241 -1.544022e-05 6.824618e-01 2.827551e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 267 277 - N_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.327480e-06 ; 0.339292 -2.327480e-06 5.010225e-04 7.898107e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 267 279 - N_Lyso_33 C_Lyso_34 1 0.000000e+00 2.175830e-06 ; 0.337392 -2.175830e-06 5.522024e-02 3.906487e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 267 280 - N_Lyso_33 O_Lyso_34 1 0.000000e+00 2.060042e-07 ; 0.277219 -2.060042e-07 2.335357e-03 1.956296e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 267 281 - N_Lyso_33 CB_Lyso_45 1 0.000000e+00 6.898511e-06 ; 0.371447 -6.898511e-06 4.090000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 267 353 - CA_Lyso_33 CB_Lyso_34 1 0.000000e+00 3.132688e-05 ; 0.421366 -3.132688e-05 9.999992e-01 9.999836e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 277 - CA_Lyso_33 OG1_Lyso_34 1 0.000000e+00 4.407829e-05 ; 0.433530 -4.407829e-05 9.110162e-03 7.472236e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 268 278 - CA_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.403767e-05 ; 0.394101 -1.403767e-05 1.000000e+00 7.288381e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 268 279 - CA_Lyso_33 C_Lyso_34 1 0.000000e+00 2.896162e-05 ; 0.418619 -2.896162e-05 9.999988e-01 9.999902e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 268 280 - CA_Lyso_33 O_Lyso_34 1 0.000000e+00 1.237731e-05 ; 0.389989 -1.237731e-05 9.295762e-01 7.456376e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 268 281 - CA_Lyso_33 N_Lyso_35 1 0.000000e+00 1.226179e-05 ; 0.389684 -1.226179e-05 5.777500e-05 5.012808e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 268 282 - CA_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.222185e-04 ; 0.471985 -1.222185e-04 4.530000e-06 5.022872e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 283 - CA_Lyso_33 C_Lyso_41 1 0.000000e+00 1.981490e-05 ; 0.405586 -1.981490e-05 4.374000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 268 329 - CA_Lyso_33 O_Lyso_41 1 0.000000e+00 5.786301e-06 ; 0.366044 -5.786301e-06 9.998500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 268 330 - CA_Lyso_33 N_Lyso_42 1 0.000000e+00 9.063109e-06 ; 0.379991 -9.063109e-06 3.669625e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 268 331 - CA_Lyso_33 CA_Lyso_42 1 1.878332e-02 2.601799e-04 ; 0.490061 3.390088e-01 9.809096e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 332 - CA_Lyso_33 CB_Lyso_42 1 1.667885e-02 2.141259e-04 ; 0.483894 3.247902e-01 7.439658e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 268 333 - CA_Lyso_33 C_Lyso_42 1 1.128099e-02 1.592149e-04 ; 0.491593 1.998254e-01 6.549715e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 268 334 - CA_Lyso_33 O_Lyso_42 1 7.008137e-03 5.516101e-05 ; 0.446003 2.225938e-01 1.019769e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 268 335 - CA_Lyso_33 CA_Lyso_45 1 3.043406e-02 6.933118e-04 ; 0.532429 3.339882e-01 8.896732e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 352 - CA_Lyso_33 CB_Lyso_45 1 7.331310e-03 3.954619e-05 ; 0.418781 3.397806e-01 9.957425e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 268 353 - CA_Lyso_33 CG_Lyso_45 1 9.123303e-03 6.158962e-05 ; 0.434736 3.378599e-01 9.592394e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 268 354 - CA_Lyso_33 CD_Lyso_45 1 1.024706e-02 1.185108e-04 ; 0.475547 2.215037e-01 9.983812e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 268 355 - CA_Lyso_33 C_Lyso_45 1 1.239534e-02 1.756264e-04 ; 0.491913 2.187092e-01 9.455758e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 268 358 - CA_Lyso_33 O_Lyso_45 1 0.000000e+00 4.862104e-06 ; 0.360774 -4.862104e-06 4.353425e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 268 359 - CA_Lyso_33 N_Lyso_46 1 4.297902e-03 4.910687e-05 ; 0.474585 9.403959e-02 8.372572e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 268 360 - CA_Lyso_33 CA_Lyso_46 1 3.478293e-02 1.086102e-03 ; 0.561157 2.784849e-01 3.023457e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 361 - CA_Lyso_33 CB_Lyso_46 1 1.043399e-02 2.492871e-04 ; 0.536671 1.091794e-01 1.123868e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 268 362 - CA_Lyso_33 CG_Lyso_46 1 0.000000e+00 1.233920e-04 ; 0.472361 -1.233920e-04 3.940000e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 268 363 - CA_Lyso_33 CD1_Lyso_46 1 0.000000e+00 3.492799e-05 ; 0.425204 -3.492799e-05 5.958750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 268 364 - CA_Lyso_33 CB_Lyso_49 1 0.000000e+00 2.919604e-05 ; 0.418900 -2.919604e-05 2.940925e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 268 387 - CB_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.126154e-05 ; 0.407974 -2.126154e-05 1.000000e+00 9.999950e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 276 - CB_Lyso_33 CB_Lyso_34 1 0.000000e+00 5.265519e-06 ; 0.363178 -5.265519e-06 9.999975e-01 8.771085e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 277 - CB_Lyso_33 OG1_Lyso_34 1 0.000000e+00 9.304916e-06 ; 0.380826 -9.304916e-06 7.696317e-03 4.802340e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 269 278 - CB_Lyso_33 CG2_Lyso_34 1 1.819420e-03 7.356775e-06 ; 0.399140 1.124912e-01 9.996336e-01 1.121631e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 269 279 - CB_Lyso_33 C_Lyso_34 1 0.000000e+00 3.825100e-05 ; 0.428437 -3.825100e-05 2.488514e-01 7.081201e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 269 280 - CB_Lyso_33 O_Lyso_34 1 0.000000e+00 3.035658e-05 ; 0.420263 -3.035658e-05 1.234929e-02 3.091638e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 269 281 - CB_Lyso_33 C_Lyso_41 1 0.000000e+00 7.159442e-06 ; 0.372597 -7.159442e-06 5.681800e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 269 329 - CB_Lyso_33 O_Lyso_41 1 0.000000e+00 2.641935e-06 ; 0.342894 -2.641935e-06 1.724075e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 269 330 - CB_Lyso_33 N_Lyso_42 1 3.958652e-03 2.923379e-05 ; 0.441289 1.340138e-01 1.821554e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 269 331 - CB_Lyso_33 CA_Lyso_42 1 4.410907e-03 1.430923e-05 ; 0.384752 3.399223e-01 9.984908e-01 2.501200e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 332 - CB_Lyso_33 CB_Lyso_42 1 3.563321e-03 9.347679e-06 ; 0.371371 3.395831e-01 9.919268e-01 2.501900e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 269 333 - CB_Lyso_33 C_Lyso_42 1 7.260308e-03 3.928482e-05 ; 0.418998 3.354481e-01 9.152908e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 269 334 - CB_Lyso_33 O_Lyso_42 1 3.266142e-03 7.911663e-06 ; 0.366470 3.370873e-01 9.449362e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 269 335 - CB_Lyso_33 N_Lyso_43 1 0.000000e+00 5.697430e-06 ; 0.365572 -5.697430e-06 3.547000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 269 336 - CB_Lyso_33 CA_Lyso_43 1 0.000000e+00 3.884462e-05 ; 0.428987 -3.884462e-05 3.119750e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 337 - CB_Lyso_33 CA_Lyso_45 1 2.007740e-02 3.018342e-04 ; 0.496795 3.338772e-01 8.877546e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 352 - CB_Lyso_33 CB_Lyso_45 1 5.152260e-03 1.954689e-05 ; 0.394924 3.395141e-01 9.905955e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 269 353 - CB_Lyso_33 CG_Lyso_45 1 8.541194e-03 5.575957e-05 ; 0.432315 3.270828e-01 7.778826e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 269 354 - CB_Lyso_33 C_Lyso_45 1 9.470680e-03 8.597023e-05 ; 0.456732 2.608280e-01 2.144820e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 269 358 - CB_Lyso_33 O_Lyso_45 1 0.000000e+00 2.343090e-06 ; 0.339481 -2.343090e-06 4.594750e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 269 359 - CB_Lyso_33 N_Lyso_46 1 7.385371e-03 5.150645e-05 ; 0.437101 2.647421e-01 2.314438e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 269 360 - CB_Lyso_33 CA_Lyso_46 1 2.234211e-02 3.754334e-04 ; 0.506098 3.323959e-01 8.625476e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 361 - CB_Lyso_33 CB_Lyso_46 1 1.678930e-02 2.235191e-04 ; 0.486833 3.152757e-01 6.183048e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 269 362 - CB_Lyso_33 CG_Lyso_46 1 1.885348e-02 4.462432e-04 ; 0.535834 1.991367e-01 6.462582e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 269 363 - CB_Lyso_33 CD1_Lyso_46 1 8.255580e-03 1.129968e-04 ; 0.489087 1.507888e-01 2.524102e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 269 364 - CB_Lyso_33 CD2_Lyso_46 1 0.000000e+00 1.837965e-05 ; 0.403052 -1.837965e-05 2.623500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 269 365 - CB_Lyso_33 CB_Lyso_49 1 0.000000e+00 1.986977e-05 ; 0.405679 -1.986977e-05 1.115500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 269 387 - CG_Lyso_33 O_Lyso_33 1 0.000000e+00 1.995144e-05 ; 0.405818 -1.995144e-05 1.000000e+00 9.992896e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 270 274 - CG_Lyso_33 N_Lyso_34 1 0.000000e+00 7.184406e-05 ; 0.451543 -7.184406e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 270 275 - CG_Lyso_33 CA_Lyso_34 1 0.000000e+00 3.054951e-04 ; 0.509429 -3.054951e-04 9.997703e-01 9.914607e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 276 - CG_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.343679e-04 ; 0.475727 -1.343679e-04 7.079082e-01 3.430102e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 277 - CG_Lyso_33 OG1_Lyso_34 1 0.000000e+00 7.820109e-06 ; 0.375348 -7.820109e-06 1.716250e-05 4.743987e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 270 278 - CG_Lyso_33 CG2_Lyso_34 1 4.395884e-03 6.096798e-05 ; 0.490165 7.923747e-02 3.388380e-01 7.258217e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 279 - CG_Lyso_33 C_Lyso_34 1 0.000000e+00 2.144896e-05 ; 0.408273 -2.144896e-05 2.877250e-05 2.568761e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 270 280 - CG_Lyso_33 N_Lyso_42 1 0.000000e+00 8.631756e-06 ; 0.378450 -8.631756e-06 5.347200e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 270 331 - CG_Lyso_33 CA_Lyso_42 1 1.206874e-02 1.071153e-04 ; 0.455021 3.399479e-01 9.989869e-01 4.999375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 332 - CG_Lyso_33 CB_Lyso_42 1 9.643935e-03 6.865164e-05 ; 0.438597 3.386863e-01 9.747779e-01 5.001725e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 333 - CG_Lyso_33 C_Lyso_42 1 1.109149e-02 9.176147e-05 ; 0.449723 3.351654e-01 9.102733e-01 4.761000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 270 334 - CG_Lyso_33 O_Lyso_42 1 3.755188e-03 1.039690e-05 ; 0.374724 3.390778e-01 9.822273e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 270 335 - CG_Lyso_33 CA_Lyso_43 1 2.263004e-02 7.181875e-04 ; 0.562676 1.782677e-01 4.306924e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 337 - CG_Lyso_33 N_Lyso_45 1 0.000000e+00 9.782957e-06 ; 0.382419 -9.782957e-06 1.957775e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 270 351 - CG_Lyso_33 CA_Lyso_45 1 2.785954e-02 5.833830e-04 ; 0.525005 3.326091e-01 8.661319e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 352 - CG_Lyso_33 CB_Lyso_45 1 1.102015e-02 8.968605e-05 ; 0.448494 3.385247e-01 9.717198e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 270 353 - CG_Lyso_33 CG_Lyso_45 1 1.147181e-02 1.165216e-04 ; 0.465367 2.823563e-01 3.259848e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 270 354 - CG_Lyso_33 CD_Lyso_45 1 0.000000e+00 1.320252e-05 ; 0.392092 -1.320252e-05 1.246090e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 270 355 - CG_Lyso_33 OE1_Lyso_45 1 0.000000e+00 6.350931e-06 ; 0.368895 -6.350931e-06 3.770000e-06 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 270 356 - CG_Lyso_33 OE2_Lyso_45 1 0.000000e+00 6.350931e-06 ; 0.368895 -6.350931e-06 3.770000e-06 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 270 357 - CG_Lyso_33 C_Lyso_45 1 1.275628e-02 1.292976e-04 ; 0.465205 3.146281e-01 6.105680e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 270 358 - CG_Lyso_33 O_Lyso_45 1 3.814037e-03 2.628911e-05 ; 0.436246 1.383356e-01 1.981251e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 270 359 - CG_Lyso_33 N_Lyso_46 1 8.183422e-03 5.013670e-05 ; 0.427763 3.339291e-01 8.886501e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 270 360 - CG_Lyso_33 CA_Lyso_46 1 1.125442e-02 9.313378e-05 ; 0.449743 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 361 - CG_Lyso_33 CB_Lyso_46 1 7.772930e-03 4.442536e-05 ; 0.422838 3.399997e-01 9.999942e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 270 362 - CG_Lyso_33 CG_Lyso_46 1 1.549151e-02 1.764610e-04 ; 0.474343 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 363 - CG_Lyso_33 CD1_Lyso_46 1 7.984498e-03 4.687781e-05 ; 0.424737 3.399914e-01 9.998327e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 364 - CG_Lyso_33 CD2_Lyso_46 1 1.805254e-02 2.442022e-04 ; 0.488130 3.336317e-01 8.835264e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 365 - CG_Lyso_33 CA_Lyso_49 1 0.000000e+00 7.957990e-05 ; 0.455408 -7.957990e-05 3.269200e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 386 - CG_Lyso_33 CB_Lyso_49 1 1.154025e-02 1.958518e-04 ; 0.506935 1.699977e-01 3.667132e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 387 - CG_Lyso_33 CG_Lyso_66 1 0.000000e+00 6.811678e-05 ; 0.449543 -6.811678e-05 1.038772e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 270 514 - CG_Lyso_33 CD1_Lyso_66 1 1.253359e-02 2.264919e-04 ; 0.512267 1.733958e-01 3.917633e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 515 - CG_Lyso_33 CD2_Lyso_66 1 6.820961e-03 1.165580e-04 ; 0.507516 9.979050e-02 9.363225e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 270 516 - CD1_Lyso_33 C_Lyso_33 1 0.000000e+00 3.385226e-05 ; 0.424097 -3.385226e-05 9.452831e-01 9.565462e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 271 273 - CD1_Lyso_33 O_Lyso_33 1 0.000000e+00 2.779586e-06 ; 0.344349 -2.779586e-06 2.713181e-02 1.598767e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 271 274 - CD1_Lyso_33 N_Lyso_34 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 1.017641e-02 3.009392e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 275 - CD1_Lyso_33 CA_Lyso_34 1 0.000000e+00 3.711520e-04 ; 0.517761 -3.711520e-04 5.781865e-03 2.536677e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 276 - CD1_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.886785e-04 ; 0.489377 -1.886785e-04 6.008640e-03 9.706857e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 277 - CD1_Lyso_33 CG2_Lyso_34 1 0.000000e+00 4.530444e-06 ; 0.358656 -4.530444e-06 4.307762e-03 2.528889e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 279 - CD1_Lyso_33 N_Lyso_42 1 0.000000e+00 4.982193e-06 ; 0.361508 -4.982193e-06 6.090000e-06 2.297450e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 331 - CD1_Lyso_33 CA_Lyso_42 1 6.506223e-03 3.118737e-05 ; 0.410621 3.393275e-01 9.870087e-01 5.001375e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 332 - CD1_Lyso_33 CB_Lyso_42 1 3.718760e-03 1.022984e-05 ; 0.374322 3.379618e-01 9.611410e-01 5.002550e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 333 - CD1_Lyso_33 C_Lyso_42 1 4.685064e-03 1.625212e-05 ; 0.389074 3.376456e-01 9.552492e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 271 334 - CD1_Lyso_33 O_Lyso_42 1 1.768693e-03 2.305662e-06 ; 0.330515 3.391948e-01 9.844636e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 271 335 - CD1_Lyso_33 N_Lyso_43 1 4.747479e-03 3.148290e-05 ; 0.433446 1.789746e-01 4.366535e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 336 - CD1_Lyso_33 CA_Lyso_43 1 2.087445e-02 3.732830e-04 ; 0.511372 2.918313e-01 3.919349e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 337 - CD1_Lyso_33 CG_Lyso_43 1 0.000000e+00 1.634091e-05 ; 0.399123 -1.634091e-05 8.453500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 271 339 - CD1_Lyso_33 N_Lyso_45 1 0.000000e+00 6.185448e-06 ; 0.368085 -6.185448e-06 3.350000e-07 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 351 - CD1_Lyso_33 CA_Lyso_45 1 1.093844e-02 1.211079e-04 ; 0.472102 2.469893e-01 1.638787e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 352 - CD1_Lyso_33 CB_Lyso_45 1 5.846433e-03 2.994830e-05 ; 0.415190 2.853315e-01 3.454011e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 271 353 - CD1_Lyso_33 CG_Lyso_45 1 2.507151e-03 9.009977e-06 ; 0.391373 1.744124e-01 3.995850e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 271 354 - CD1_Lyso_33 CD_Lyso_45 1 0.000000e+00 5.049794e-06 ; 0.361915 -5.049794e-06 8.551550e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 271 355 - CD1_Lyso_33 C_Lyso_45 1 2.508970e-03 7.248949e-06 ; 0.377395 2.170981e-01 9.164119e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 271 358 - CD1_Lyso_33 O_Lyso_45 1 1.163497e-03 2.368651e-06 ; 0.356005 1.428793e-01 2.164269e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 271 359 - CD1_Lyso_33 N_Lyso_46 1 3.385862e-03 9.235220e-06 ; 0.373792 3.103354e-01 5.616712e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 360 - CD1_Lyso_33 CA_Lyso_46 1 5.881706e-03 2.544774e-05 ; 0.403668 3.398580e-01 9.972418e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 361 - CD1_Lyso_33 CB_Lyso_46 1 3.093179e-03 7.035167e-06 ; 0.362642 3.399975e-01 9.999509e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 271 362 - CD1_Lyso_33 CG_Lyso_46 1 6.190329e-03 2.817707e-05 ; 0.407096 3.399943e-01 9.998896e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 363 - CD1_Lyso_33 CD1_Lyso_46 1 3.904713e-03 1.122399e-05 ; 0.377074 3.396027e-01 9.923046e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 364 - CD1_Lyso_33 CD2_Lyso_46 1 4.947120e-03 1.804706e-05 ; 0.392352 3.390304e-01 9.813222e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 365 - CD1_Lyso_33 C_Lyso_46 1 2.940300e-03 2.352541e-05 ; 0.447223 9.187262e-02 8.027102e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 271 366 - CD1_Lyso_33 O_Lyso_46 1 0.000000e+00 2.262689e-06 ; 0.338495 -2.262689e-06 4.789000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 271 367 - CD1_Lyso_33 N_Lyso_49 1 0.000000e+00 4.518254e-06 ; 0.358576 -4.518254e-06 1.863250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 271 385 - CD1_Lyso_33 CA_Lyso_49 1 4.345931e-03 6.247846e-05 ; 0.493107 7.557451e-02 5.846835e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 386 - CD1_Lyso_33 CB_Lyso_49 1 1.497144e-03 3.853211e-06 ; 0.370192 1.454268e-01 2.274180e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 387 - CD1_Lyso_33 CA_Lyso_56 1 0.000000e+00 2.284718e-05 ; 0.410427 -2.284718e-05 2.020000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 271 437 - CD1_Lyso_33 CG_Lyso_66 1 0.000000e+00 3.132589e-05 ; 0.421365 -3.132589e-05 1.625025e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 271 514 - CD1_Lyso_33 CD2_Lyso_66 1 0.000000e+00 1.049549e-05 ; 0.384666 -1.049549e-05 3.119100e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 271 516 - CD2_Lyso_33 C_Lyso_33 1 0.000000e+00 1.569904e-05 ; 0.397792 -1.569904e-05 9.999944e-01 9.984334e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 272 273 - CD2_Lyso_33 O_Lyso_33 1 0.000000e+00 1.141981e-05 ; 0.387381 -1.141981e-05 5.181820e-01 1.953500e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 272 274 - CD2_Lyso_33 N_Lyso_34 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.587360e-03 5.234579e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 272 275 - CD2_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.152411e-05 ; 0.408392 -2.152411e-05 1.758600e-03 2.810709e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 276 - CD2_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.450584e-05 ; 0.395180 -1.450584e-05 4.432272e-03 5.525218e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 277 - CD2_Lyso_33 CG2_Lyso_34 1 0.000000e+00 3.605031e-05 ; 0.426327 -3.605031e-05 5.965445e-03 2.093550e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 279 - CD2_Lyso_33 N_Lyso_42 1 0.000000e+00 4.897595e-06 ; 0.360993 -4.897595e-06 7.467500e-06 6.663500e-05 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 272 331 - CD2_Lyso_33 CA_Lyso_42 1 1.289839e-02 1.349023e-04 ; 0.467643 3.083127e-01 5.400077e-01 2.498400e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 332 - CD2_Lyso_33 CB_Lyso_42 1 2.789249e-03 9.935096e-06 ; 0.390794 1.957684e-01 6.052865e-02 2.499400e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 333 - CD2_Lyso_33 C_Lyso_42 1 4.595021e-03 2.152117e-05 ; 0.409037 2.452727e-01 1.584987e-01 2.496300e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 272 334 - CD2_Lyso_33 O_Lyso_42 1 2.186616e-03 3.814750e-06 ; 0.346962 3.133421e-01 5.954890e-01 2.496825e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 272 335 - CD2_Lyso_33 CA_Lyso_43 1 6.985746e-03 1.146641e-04 ; 0.504122 1.063991e-01 1.064720e-02 1.384325e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 337 - CD2_Lyso_33 N_Lyso_45 1 0.000000e+00 3.637722e-06 ; 0.352157 -3.637722e-06 1.556025e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 272 351 - CD2_Lyso_33 CA_Lyso_45 1 1.124335e-02 9.543508e-05 ; 0.451650 3.311492e-01 8.418892e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 352 - CD2_Lyso_33 CB_Lyso_45 1 4.667077e-03 1.628091e-05 ; 0.389439 3.344655e-01 8.979678e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 272 353 - CD2_Lyso_33 CG_Lyso_45 1 3.035171e-03 8.531764e-06 ; 0.375672 2.699402e-01 2.560609e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 272 354 - CD2_Lyso_33 CD_Lyso_45 1 3.172253e-03 2.537581e-05 ; 0.447207 9.914154e-02 9.245810e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 272 355 - CD2_Lyso_33 OE1_Lyso_45 1 0.000000e+00 1.979804e-06 ; 0.334748 -1.979804e-06 2.141750e-05 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 272 356 - CD2_Lyso_33 OE2_Lyso_45 1 0.000000e+00 1.979804e-06 ; 0.334748 -1.979804e-06 2.141750e-05 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 272 357 - CD2_Lyso_33 C_Lyso_45 1 3.731655e-03 1.048269e-05 ; 0.375631 3.321009e-01 8.576149e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 272 358 - CD2_Lyso_33 O_Lyso_45 1 2.831848e-03 6.995442e-06 ; 0.367669 2.865924e-01 3.539741e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 272 359 - CD2_Lyso_33 N_Lyso_46 1 2.268158e-03 3.815653e-06 ; 0.344865 3.370681e-01 9.445835e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 272 360 - CD2_Lyso_33 CA_Lyso_46 1 2.803721e-03 5.781321e-06 ; 0.356765 3.399245e-01 9.985328e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 361 - CD2_Lyso_33 CB_Lyso_46 1 2.916193e-03 6.253466e-06 ; 0.359102 3.399787e-01 9.995854e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 272 362 - CD2_Lyso_33 CG_Lyso_46 1 6.480223e-03 3.087880e-05 ; 0.410215 3.399847e-01 9.997030e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 363 - CD2_Lyso_33 CD1_Lyso_46 1 2.230196e-03 3.657652e-06 ; 0.343408 3.399566e-01 9.991573e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 364 - CD2_Lyso_33 CD2_Lyso_46 1 9.417280e-03 6.897370e-05 ; 0.440683 3.214455e-01 6.971193e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 365 - CD2_Lyso_33 C_Lyso_46 1 7.495034e-03 6.471005e-05 ; 0.452932 2.170278e-01 9.151609e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 272 366 - CD2_Lyso_33 O_Lyso_46 1 0.000000e+00 2.326444e-06 ; 0.339280 -2.326444e-06 3.618500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 272 367 - CD2_Lyso_33 CA_Lyso_49 1 1.261901e-02 2.244237e-04 ; 0.510905 1.773871e-01 4.233803e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 386 - CD2_Lyso_33 CB_Lyso_49 1 6.843690e-03 3.828031e-05 ; 0.421322 3.058759e-01 5.150166e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 387 - CD2_Lyso_33 CG1_Lyso_50 1 0.000000e+00 2.510603e-05 ; 0.413664 -2.510603e-05 5.525000e-07 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 272 393 - CD2_Lyso_33 CG_Lyso_66 1 1.100638e-02 1.972374e-04 ; 0.511553 1.535465e-01 2.663155e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 272 514 - CD2_Lyso_33 CD1_Lyso_66 1 8.340227e-03 6.559082e-05 ; 0.445941 2.651262e-01 2.331789e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 515 - CD2_Lyso_33 CD2_Lyso_66 1 5.928432e-03 4.522843e-05 ; 0.443689 1.942711e-01 5.879175e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 272 516 - C_Lyso_33 OG1_Lyso_34 1 0.000000e+00 1.769183e-05 ; 0.401773 -1.769183e-05 9.176353e-01 8.337978e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 273 278 - C_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.757354e-06 ; 0.331440 -1.757354e-06 1.000000e+00 9.878860e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 273 279 - C_Lyso_33 O_Lyso_34 1 0.000000e+00 1.161694e-05 ; 0.387934 -1.161694e-05 9.998027e-01 9.411768e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 273 281 - C_Lyso_33 N_Lyso_35 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.246323e-01 9.928527e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 273 282 - C_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.954305e-05 ; 0.405119 -1.954305e-05 1.809150e-04 9.233837e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 273 283 - C_Lyso_33 C_Lyso_41 1 0.000000e+00 3.782177e-06 ; 0.353301 -3.782177e-06 6.620000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 273 329 - C_Lyso_33 O_Lyso_41 1 0.000000e+00 1.136473e-06 ; 0.319617 -1.136473e-06 1.132250e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 273 330 - C_Lyso_33 N_Lyso_42 1 0.000000e+00 1.844729e-06 ; 0.332783 -1.844729e-06 3.075325e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 273 331 - C_Lyso_33 CA_Lyso_42 1 1.211636e-02 1.141625e-04 ; 0.459577 3.214854e-01 6.976606e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 273 332 - C_Lyso_33 CB_Lyso_42 1 6.924003e-03 5.264386e-05 ; 0.443437 2.276705e-01 1.125576e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 273 333 - C_Lyso_33 C_Lyso_42 1 0.000000e+00 4.235327e-06 ; 0.356649 -4.235327e-06 2.090000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 273 334 - C_Lyso_33 O_Lyso_42 1 0.000000e+00 1.495539e-06 ; 0.327014 -1.495539e-06 6.415000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 273 335 - C_Lyso_33 CA_Lyso_45 1 1.405439e-02 2.017701e-04 ; 0.492993 2.447412e-01 1.568690e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 273 352 - C_Lyso_33 CB_Lyso_45 1 4.609976e-03 1.566469e-05 ; 0.387737 3.391685e-01 9.839620e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 273 353 - C_Lyso_33 CG_Lyso_45 1 5.109028e-03 1.929437e-05 ; 0.394623 3.382096e-01 9.657839e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 273 354 - C_Lyso_33 CD_Lyso_45 1 4.485779e-03 2.246781e-05 ; 0.413638 2.239005e-01 1.046013e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 273 355 - C_Lyso_33 C_Lyso_45 1 0.000000e+00 6.808301e-06 ; 0.371039 -6.808301e-06 3.000000e-08 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 273 358 - O_Lyso_33 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 274 - O_Lyso_33 CB_Lyso_34 1 0.000000e+00 4.153495e-07 ; 0.293901 -4.153495e-07 1.000000e+00 9.999990e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 274 277 - O_Lyso_33 OG1_Lyso_34 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 1.949865e-01 6.409689e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 274 278 - O_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.058948e-06 ; 0.335844 -2.058948e-06 9.960651e-01 3.230932e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 274 279 - O_Lyso_33 C_Lyso_34 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.646264e-01 9.982912e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 274 280 - O_Lyso_33 O_Lyso_34 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.891308e-01 9.671603e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 274 281 - O_Lyso_33 N_Lyso_35 1 0.000000e+00 1.955540e-06 ; 0.334405 -1.955540e-06 3.862250e-05 8.598578e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 274 282 - O_Lyso_33 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 290 - O_Lyso_33 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 296 - O_Lyso_33 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 303 - O_Lyso_33 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 309 - O_Lyso_33 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 317 - O_Lyso_33 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 322 - O_Lyso_33 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 325 - O_Lyso_33 CA_Lyso_41 1 0.000000e+00 6.612619e-06 ; 0.370139 -6.612619e-06 2.683500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 274 327 - O_Lyso_33 C_Lyso_41 1 0.000000e+00 8.648606e-07 ; 0.312425 -8.648606e-07 9.931950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 274 329 - O_Lyso_33 O_Lyso_41 1 2.310307e-03 8.130023e-06 ; 0.390005 1.641298e-01 3.271691e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 274 330 - O_Lyso_33 N_Lyso_42 1 0.000000e+00 5.465081e-07 ; 0.300700 -5.465081e-07 5.375600e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 274 331 - O_Lyso_33 CA_Lyso_42 1 3.827192e-03 1.645809e-05 ; 0.403258 2.224954e-01 1.017821e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 274 332 - O_Lyso_33 C_Lyso_42 1 0.000000e+00 1.112729e-06 ; 0.319055 -1.112729e-06 1.368950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 274 334 - O_Lyso_33 O_Lyso_42 1 3.245326e-03 1.901555e-05 ; 0.424595 1.384675e-01 1.986340e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 274 335 - O_Lyso_33 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 344 - O_Lyso_33 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 350 - O_Lyso_33 CA_Lyso_45 1 7.985476e-03 5.506126e-05 ; 0.436272 2.895313e-01 3.747923e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 274 352 - O_Lyso_33 CB_Lyso_45 1 1.197151e-03 1.056805e-06 ; 0.309724 3.390337e-01 9.813857e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 274 353 - O_Lyso_33 CG_Lyso_45 1 1.312481e-03 1.268673e-06 ; 0.314444 3.394506e-01 9.893743e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 274 354 - O_Lyso_33 CD_Lyso_45 1 1.436954e-03 1.675999e-06 ; 0.324443 3.080011e-01 5.367454e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 274 355 - O_Lyso_33 OE1_Lyso_45 1 1.824569e-03 2.757735e-06 ; 0.338765 3.017923e-01 4.757020e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 274 356 - O_Lyso_33 OE2_Lyso_45 1 1.824569e-03 2.757735e-06 ; 0.338765 3.017923e-01 4.757020e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 274 357 - O_Lyso_33 C_Lyso_45 1 0.000000e+00 1.150987e-06 ; 0.319955 -1.150987e-06 1.008200e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 274 358 - O_Lyso_33 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 359 - O_Lyso_33 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 367 - O_Lyso_33 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 372 - O_Lyso_33 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 373 - O_Lyso_33 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 375 - O_Lyso_33 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 384 - O_Lyso_33 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 389 - O_Lyso_33 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 397 - O_Lyso_33 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 401 - O_Lyso_33 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 412 - O_Lyso_33 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 417 - O_Lyso_33 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 420 - O_Lyso_33 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 427 - O_Lyso_33 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 432 - O_Lyso_33 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 435 - O_Lyso_33 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 439 - O_Lyso_33 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 446 - O_Lyso_33 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 454 - O_Lyso_33 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 461 - O_Lyso_33 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 470 - O_Lyso_33 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 475 - O_Lyso_33 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 476 - O_Lyso_33 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 478 - O_Lyso_33 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 484 - O_Lyso_33 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 485 - O_Lyso_33 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 487 - O_Lyso_33 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 492 - O_Lyso_33 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 498 - O_Lyso_33 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 499 - O_Lyso_33 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 501 - O_Lyso_33 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 510 - O_Lyso_33 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 518 - O_Lyso_33 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 529 - O_Lyso_33 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 534 - O_Lyso_33 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 537 - O_Lyso_33 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 543 - O_Lyso_33 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 546 - O_Lyso_33 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 551 - O_Lyso_33 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 552 - O_Lyso_33 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 554 - O_Lyso_33 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 561 - O_Lyso_33 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 566 - O_Lyso_33 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 567 - O_Lyso_33 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 569 - O_Lyso_33 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 574 - O_Lyso_33 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 579 - O_Lyso_33 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 586 - O_Lyso_33 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 597 - O_Lyso_33 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 601 - O_Lyso_33 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 609 - O_Lyso_33 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 617 - O_Lyso_33 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 628 - O_Lyso_33 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 633 - O_Lyso_33 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 636 - O_Lyso_33 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 641 - O_Lyso_33 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 650 - O_Lyso_33 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 658 - O_Lyso_33 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 667 - O_Lyso_33 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 674 - O_Lyso_33 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 681 - O_Lyso_33 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 693 - O_Lyso_33 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 698 - O_Lyso_33 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 699 - O_Lyso_33 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 701 - O_Lyso_33 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 707 - O_Lyso_33 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 715 - O_Lyso_33 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 720 - O_Lyso_33 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 721 - O_Lyso_33 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 723 - O_Lyso_33 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 728 - O_Lyso_33 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 735 - O_Lyso_33 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 746 - O_Lyso_33 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 757 - O_Lyso_33 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 762 - O_Lyso_33 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 767 - O_Lyso_33 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 772 - O_Lyso_33 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 780 - O_Lyso_33 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 785 - O_Lyso_33 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 788 - O_Lyso_33 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 796 - O_Lyso_33 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 803 - O_Lyso_33 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 814 - O_Lyso_33 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 820 - O_Lyso_33 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 823 - O_Lyso_33 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 831 - O_Lyso_33 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 835 - O_Lyso_33 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 841 - O_Lyso_33 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 842 - O_Lyso_33 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 844 - O_Lyso_33 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 851 - O_Lyso_33 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 855 - O_Lyso_33 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 862 - O_Lyso_33 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 867 - O_Lyso_33 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 871 - O_Lyso_33 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 882 - O_Lyso_33 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 889 - O_Lyso_33 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 894 - O_Lyso_33 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 897 - O_Lyso_33 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 903 - O_Lyso_33 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 911 - O_Lyso_33 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 922 - O_Lyso_33 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 930 - O_Lyso_33 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 938 - O_Lyso_33 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 944 - O_Lyso_33 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 947 - O_Lyso_33 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 953 - O_Lyso_33 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 956 - O_Lyso_33 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 965 - O_Lyso_33 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 976 - O_Lyso_33 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 990 - O_Lyso_33 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 995 - O_Lyso_33 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 996 - O_Lyso_33 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 998 - O_Lyso_33 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1004 - O_Lyso_33 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1005 - O_Lyso_33 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1007 - O_Lyso_33 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1012 - O_Lyso_33 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1017 - O_Lyso_33 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1024 - O_Lyso_33 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1029 - O_Lyso_33 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1032 - O_Lyso_33 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1040 - O_Lyso_33 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1045 - O_Lyso_33 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1054 - O_Lyso_33 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1060 - O_Lyso_33 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1071 - O_Lyso_33 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1085 - O_Lyso_33 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1097 - O_Lyso_33 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1102 - O_Lyso_33 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1105 - O_Lyso_33 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1111 - O_Lyso_33 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1114 - O_Lyso_33 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1121 - O_Lyso_33 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1128 - O_Lyso_33 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1133 - O_Lyso_33 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1136 - O_Lyso_33 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1147 - O_Lyso_33 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1152 - O_Lyso_33 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1161 - O_Lyso_33 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1172 - O_Lyso_33 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1179 - O_Lyso_33 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1187 - O_Lyso_33 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1194 - O_Lyso_33 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1201 - O_Lyso_33 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1206 - O_Lyso_33 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1217 - O_Lyso_33 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1224 - O_Lyso_33 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1228 - O_Lyso_33 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1235 - O_Lyso_33 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1249 - O_Lyso_33 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1254 - O_Lyso_33 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1255 - O_Lyso_33 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1257 - O_Lyso_33 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1262 - O_Lyso_33 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 274 1274 - O_Lyso_33 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1283 - O_Lyso_33 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 274 1284 - N_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.866928e-05 ; 0.403578 -1.866928e-05 1.000000e+00 9.999355e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 275 283 - N_Lyso_34 CG_Lyso_35 1 0.000000e+00 4.521512e-06 ; 0.358597 -4.521512e-06 4.363750e-05 8.701423e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 275 285 - N_Lyso_34 CD_Lyso_35 1 0.000000e+00 6.887456e-06 ; 0.371397 -6.887456e-06 9.062500e-06 2.921342e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 275 286 - N_Lyso_34 CA_Lyso_42 1 1.073488e-02 1.001558e-04 ; 0.458824 2.876457e-01 3.612993e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 275 332 - N_Lyso_34 CB_Lyso_42 1 4.930683e-03 3.007615e-05 ; 0.427451 2.020840e-01 6.843784e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 275 333 - N_Lyso_34 CB_Lyso_45 1 6.765310e-03 4.916862e-05 ; 0.440116 2.327167e-01 1.241623e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 275 353 - N_Lyso_34 CG_Lyso_45 1 6.711589e-03 4.450845e-05 ; 0.433447 2.530162e-01 1.842553e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 275 354 - N_Lyso_34 CD_Lyso_45 1 0.000000e+00 1.942384e-06 ; 0.334217 -1.942384e-06 2.004325e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 275 355 - CA_Lyso_34 CB_Lyso_35 1 0.000000e+00 4.641836e-05 ; 0.435402 -4.641836e-05 9.999996e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 284 - CA_Lyso_34 CG_Lyso_35 1 0.000000e+00 3.682446e-05 ; 0.427082 -3.682446e-05 9.912688e-01 8.304748e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 285 - CA_Lyso_34 CD_Lyso_35 1 0.000000e+00 9.860377e-05 ; 0.463615 -9.860377e-05 8.721501e-02 2.534895e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 286 - CA_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.647395e-04 ; 0.503386 -2.647395e-04 6.295855e-03 6.017943e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 287 - CA_Lyso_34 NZ_Lyso_35 1 0.000000e+00 9.535447e-06 ; 0.381603 -9.535447e-06 4.188025e-04 2.410221e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 276 288 - CA_Lyso_34 C_Lyso_35 1 0.000000e+00 9.624181e-06 ; 0.381898 -9.624181e-06 1.000000e+00 9.999877e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 276 289 - CA_Lyso_34 O_Lyso_35 1 0.000000e+00 4.886596e-06 ; 0.360925 -4.886596e-06 8.286425e-04 6.709856e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 276 290 - CA_Lyso_34 N_Lyso_36 1 0.000000e+00 1.750600e-06 ; 0.331334 -1.750600e-06 9.999935e-01 4.594606e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 276 291 - CA_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.703599e-05 ; 0.400511 -1.703599e-05 9.999948e-01 4.331554e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 292 - CA_Lyso_34 CB_Lyso_36 1 5.751830e-03 7.288806e-05 ; 0.482846 1.134738e-01 9.948787e-01 1.095169e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 293 - CA_Lyso_34 OG_Lyso_36 1 0.000000e+00 7.916621e-06 ; 0.375732 -7.916621e-06 7.380482e-02 3.248008e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 276 294 - CA_Lyso_34 C_Lyso_36 1 4.458966e-03 6.595648e-05 ; 0.495455 7.536174e-02 7.916673e-02 1.828568e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 276 295 - CA_Lyso_34 O_Lyso_36 1 2.564955e-03 1.932199e-05 ; 0.442753 8.512317e-02 1.533498e-01 2.929653e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 276 296 - CA_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.447495e-04 ; 0.478687 -1.447495e-04 1.395000e-06 4.104137e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 298 - CA_Lyso_34 N_Lyso_38 1 0.000000e+00 1.407248e-05 ; 0.394183 -1.407248e-05 4.632500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 276 304 - CA_Lyso_34 CA_Lyso_38 1 0.000000e+00 9.820861e-05 ; 0.463460 -9.820861e-05 4.994750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 305 - CA_Lyso_34 CB_Lyso_38 1 0.000000e+00 4.766054e-05 ; 0.436362 -4.766054e-05 4.994000e-05 4.702250e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 306 - CA_Lyso_34 C_Lyso_38 1 0.000000e+00 2.120231e-05 ; 0.407880 -2.120231e-05 2.166000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 276 308 - CA_Lyso_34 O_Lyso_38 1 0.000000e+00 6.722122e-06 ; 0.370646 -6.722122e-06 2.254250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 276 309 - CA_Lyso_34 CA_Lyso_41 1 1.002261e-02 3.304918e-04 ; 0.566278 7.598726e-02 5.893952e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 327 - CA_Lyso_34 CB_Lyso_41 1 9.315789e-03 1.754899e-04 ; 0.515829 1.236310e-01 1.488534e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 276 328 - CA_Lyso_34 O_Lyso_41 1 0.000000e+00 4.441460e-06 ; 0.358064 -4.441460e-06 8.503975e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 276 330 - CA_Lyso_34 CA_Lyso_42 1 2.705627e-02 5.404398e-04 ; 0.520891 3.386324e-01 9.737567e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 332 - CA_Lyso_34 CB_Lyso_42 1 2.112684e-02 3.686569e-04 ; 0.509289 3.026822e-01 4.840056e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 276 333 - CA_Lyso_34 CA_Lyso_45 1 0.000000e+00 7.195093e-05 ; 0.451599 -7.195093e-05 7.056450e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 276 352 - CA_Lyso_34 CB_Lyso_45 1 2.169951e-02 3.600114e-04 ; 0.505023 3.269819e-01 7.763578e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 353 - CA_Lyso_34 CG_Lyso_45 1 1.452875e-02 1.576137e-04 ; 0.470501 3.348131e-01 9.040593e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 276 354 - CA_Lyso_34 CD_Lyso_45 1 1.046352e-02 1.232069e-04 ; 0.476972 2.221571e-01 1.011146e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 276 355 - CA_Lyso_34 OE1_Lyso_45 1 2.813933e-03 1.557734e-05 ; 0.420594 1.270791e-01 1.591764e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 276 356 - CA_Lyso_34 OE2_Lyso_45 1 2.813933e-03 1.557734e-05 ; 0.420594 1.270791e-01 1.591764e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 276 357 - CB_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.084931e-05 ; 0.420827 -3.084931e-05 9.999984e-01 9.999898e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 283 - CB_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.448381e-05 ; 0.424751 -3.448381e-05 9.999768e-01 9.203513e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 284 - CB_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.391685e-04 ; 0.477121 -1.391685e-04 4.187230e-01 2.936933e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 285 - CB_Lyso_34 CD_Lyso_35 1 0.000000e+00 2.390520e-05 ; 0.411978 -2.390520e-05 6.562525e-04 4.449677e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 286 - CB_Lyso_34 C_Lyso_35 1 0.000000e+00 4.588693e-06 ; 0.359038 -4.588693e-06 9.999932e-01 7.723371e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 289 - CB_Lyso_34 O_Lyso_35 1 0.000000e+00 4.586642e-06 ; 0.359025 -4.586642e-06 8.302875e-04 3.407988e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 277 290 - CB_Lyso_34 N_Lyso_36 1 5.703302e-04 9.344873e-07 ; 0.343353 8.702006e-02 1.000000e+00 1.841254e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 291 - CB_Lyso_34 CA_Lyso_36 1 0.000000e+00 6.555574e-06 ; 0.369872 -6.555574e-06 9.999989e-01 2.701742e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 292 - CB_Lyso_34 CB_Lyso_36 1 1.510242e-03 5.186872e-06 ; 0.388427 1.099328e-01 1.000000e+00 1.179274e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 293 - CB_Lyso_34 OG_Lyso_36 1 7.272755e-04 1.368290e-06 ; 0.351355 9.664064e-02 3.354182e-01 5.122173e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 277 294 - CB_Lyso_34 C_Lyso_36 1 6.406679e-03 6.437157e-05 ; 0.464526 1.594086e-01 9.265275e-01 4.174926e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 295 - CB_Lyso_34 O_Lyso_36 1 1.965163e-03 6.829744e-06 ; 0.389195 1.413620e-01 8.460980e-01 5.415207e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 277 296 - CB_Lyso_34 N_Lyso_37 1 0.000000e+00 1.109116e-05 ; 0.386439 -1.109116e-05 1.726100e-04 3.714240e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 297 - CB_Lyso_34 CA_Lyso_37 1 0.000000e+00 2.913496e-05 ; 0.418827 -2.913496e-05 2.516793e-03 2.049445e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 298 - CB_Lyso_34 C_Lyso_37 1 0.000000e+00 1.955044e-05 ; 0.405132 -1.955044e-05 5.001000e-05 5.708000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 302 - CB_Lyso_34 N_Lyso_38 1 0.000000e+00 9.403570e-06 ; 0.381160 -9.403570e-06 2.726275e-04 1.940925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 304 - CB_Lyso_34 CA_Lyso_38 1 6.825908e-03 1.657459e-04 ; 0.538122 7.027781e-02 1.112986e-02 2.837867e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 305 - CB_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.425081e-05 ; 0.424511 -3.425081e-05 3.109222e-03 5.159585e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 306 - CB_Lyso_34 OG_Lyso_38 1 0.000000e+00 9.299779e-06 ; 0.380808 -9.299779e-06 5.001750e-05 3.042840e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 277 307 - CB_Lyso_34 O_Lyso_38 1 3.948750e-03 2.603504e-05 ; 0.433028 1.497273e-01 2.472539e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 277 309 - CB_Lyso_34 N_Lyso_39 1 0.000000e+00 1.272057e-05 ; 0.390879 -1.272057e-05 1.507500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 310 - CB_Lyso_34 CA_Lyso_39 1 0.000000e+00 9.820067e-05 ; 0.463457 -9.820067e-05 4.998750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 311 - CB_Lyso_34 N_Lyso_41 1 0.000000e+00 1.206061e-05 ; 0.389147 -1.206061e-05 2.681750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 326 - CB_Lyso_34 CA_Lyso_41 1 2.499895e-02 4.676626e-04 ; 0.515231 3.340804e-01 8.912690e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 327 - CB_Lyso_34 CB_Lyso_41 1 1.077054e-02 8.679518e-05 ; 0.447758 3.341328e-01 8.921776e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 277 328 - CB_Lyso_34 C_Lyso_41 1 1.032927e-02 7.980967e-05 ; 0.444629 3.342135e-01 8.935785e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 329 - CB_Lyso_34 O_Lyso_41 1 5.806110e-03 2.866217e-05 ; 0.412639 2.940366e-01 4.091084e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 277 330 - CB_Lyso_34 N_Lyso_42 1 8.463399e-03 5.381177e-05 ; 0.430416 3.327763e-01 8.689516e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 277 331 - CB_Lyso_34 CA_Lyso_42 1 9.480019e-03 6.608243e-05 ; 0.437065 3.399949e-01 9.999002e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 332 - CB_Lyso_34 CB_Lyso_42 1 1.299393e-02 1.249573e-04 ; 0.461144 3.377997e-01 9.581158e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 277 333 - CB_Lyso_34 C_Lyso_42 1 6.899193e-03 1.032758e-04 ; 0.496440 1.152227e-01 1.264010e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 334 - CB_Lyso_34 O_Lyso_42 1 0.000000e+00 6.151167e-06 ; 0.367914 -6.151167e-06 5.593750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 277 335 - CB_Lyso_34 CA_Lyso_45 1 3.470014e-02 1.032359e-03 ; 0.556651 2.915894e-01 3.900959e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 277 352 - CB_Lyso_34 CB_Lyso_45 1 1.000179e-02 7.381364e-05 ; 0.441242 3.388119e-01 9.771620e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 353 - CB_Lyso_34 CG_Lyso_45 1 4.345206e-03 1.395761e-05 ; 0.384120 3.381813e-01 9.652534e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 277 354 - CB_Lyso_34 CD_Lyso_45 1 8.441035e-03 5.630125e-05 ; 0.433864 3.163831e-01 6.317644e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 277 355 - CB_Lyso_34 OE1_Lyso_45 1 1.735676e-03 3.337985e-06 ; 0.352644 2.256281e-01 1.081749e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 277 356 - CB_Lyso_34 OE2_Lyso_45 1 1.735676e-03 3.337985e-06 ; 0.352644 2.256281e-01 1.081749e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 277 357 - OG1_Lyso_34 O_Lyso_34 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 9.984653e-01 7.602216e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 278 281 - OG1_Lyso_34 N_Lyso_35 1 0.000000e+00 3.234619e-07 ; 0.287841 -3.234619e-07 9.999623e-01 6.673331e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 282 - OG1_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.256302e-06 ; 0.322298 -1.256302e-06 9.996450e-01 4.922225e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 283 - OG1_Lyso_34 CB_Lyso_35 1 2.573006e-03 1.623083e-05 ; 0.429850 1.019720e-01 4.231228e-01 5.825197e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 284 - OG1_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.480474e-06 ; 0.341097 -2.480474e-06 3.922215e-03 4.500717e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 285 - OG1_Lyso_34 CD_Lyso_35 1 0.000000e+00 3.874606e-06 ; 0.354013 -3.874606e-06 3.090000e-06 1.095628e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 286 - OG1_Lyso_34 C_Lyso_35 1 8.268659e-04 1.351808e-06 ; 0.343226 1.264431e-01 9.918268e-01 8.484400e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 289 - OG1_Lyso_34 O_Lyso_35 1 0.000000e+00 6.515653e-07 ; 0.305138 -6.515653e-07 2.229625e-04 6.859616e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 278 290 - OG1_Lyso_34 N_Lyso_36 1 2.033761e-04 5.674713e-08 ; 0.255627 1.822200e-01 9.964427e-01 2.881379e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 291 - OG1_Lyso_34 CA_Lyso_36 1 7.819637e-04 9.590522e-07 ; 0.327172 1.593936e-01 9.995061e-01 4.505084e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 292 - OG1_Lyso_34 CB_Lyso_36 1 3.999303e-04 2.268643e-07 ; 0.287716 1.762555e-01 9.969828e-01 3.237474e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 293 - OG1_Lyso_34 OG_Lyso_36 1 1.800834e-04 5.137196e-08 ; 0.256572 1.578196e-01 3.368732e-01 1.565583e-02 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 278 294 - OG1_Lyso_34 C_Lyso_36 1 2.613513e-03 9.221117e-06 ; 0.390175 1.851850e-01 3.962232e-01 1.081554e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 295 - OG1_Lyso_34 O_Lyso_36 1 2.020030e-04 1.013147e-07 ; 0.281872 1.006893e-01 1.497414e-01 2.113581e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 278 296 - OG1_Lyso_34 N_Lyso_37 1 0.000000e+00 1.286855e-06 ; 0.322944 -1.286855e-06 3.045000e-06 1.539305e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 297 - OG1_Lyso_34 CA_Lyso_37 1 0.000000e+00 8.260550e-06 ; 0.377066 -8.260550e-06 2.716450e-04 4.987940e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 298 - OG1_Lyso_34 C_Lyso_37 1 0.000000e+00 1.776486e-06 ; 0.331739 -1.776486e-06 3.414000e-05 5.273750e-05 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 302 - OG1_Lyso_34 N_Lyso_38 1 0.000000e+00 8.517024e-07 ; 0.312026 -8.517024e-07 2.042525e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 304 - OG1_Lyso_34 CA_Lyso_38 1 0.000000e+00 6.066303e-06 ; 0.367488 -6.066303e-06 9.187800e-04 1.922850e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 305 - OG1_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.604754e-06 ; 0.351889 -3.604754e-06 1.912225e-04 1.223832e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 306 - OG1_Lyso_34 OG_Lyso_38 1 0.000000e+00 8.436306e-07 ; 0.311778 -8.436306e-07 2.321250e-05 2.095407e-03 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 278 307 - OG1_Lyso_34 C_Lyso_38 1 0.000000e+00 1.286480e-06 ; 0.322936 -1.286480e-06 5.825300e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 308 - OG1_Lyso_34 N_Lyso_39 1 0.000000e+00 9.928015e-07 ; 0.316037 -9.928015e-07 4.999000e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 310 - OG1_Lyso_34 CA_Lyso_39 1 0.000000e+00 8.592974e-06 ; 0.378308 -8.592974e-06 4.993000e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 311 - OG1_Lyso_34 CA_Lyso_41 1 4.814566e-03 3.732002e-05 ; 0.444868 1.552789e-01 2.754396e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 327 - OG1_Lyso_34 CB_Lyso_41 1 3.614266e-03 1.213252e-05 ; 0.386950 2.691716e-01 2.522623e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 278 328 - OG1_Lyso_34 C_Lyso_41 1 8.665252e-04 2.034215e-06 ; 0.364560 9.227958e-02 8.090877e-03 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 329 - OG1_Lyso_34 O_Lyso_41 1 0.000000e+00 3.911461e-07 ; 0.292434 -3.911461e-07 8.119250e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 278 330 - OG1_Lyso_34 N_Lyso_42 1 3.106190e-04 2.472588e-07 ; 0.304430 9.755383e-02 8.964720e-03 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 278 331 - OG1_Lyso_34 CA_Lyso_42 1 7.934548e-04 1.045232e-06 ; 0.331092 1.505815e-01 2.513948e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 278 332 - OG1_Lyso_34 CB_Lyso_42 1 3.031109e-04 2.297130e-07 ; 0.301947 9.999024e-02 9.399662e-03 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 278 333 - OG1_Lyso_34 C_Lyso_42 1 0.000000e+00 1.550276e-06 ; 0.327995 -1.550276e-06 1.264850e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 278 334 - OG1_Lyso_34 CG_Lyso_45 1 5.734466e-03 2.931731e-05 ; 0.415055 2.804154e-01 3.139109e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 278 354 - OG1_Lyso_34 OE1_Lyso_45 1 1.156472e-04 4.367304e-08 ; 0.268852 7.655914e-02 5.959860e-03 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 278 356 - OG1_Lyso_34 OE2_Lyso_45 1 1.156472e-04 4.367304e-08 ; 0.268852 7.655914e-02 5.959860e-03 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 278 357 - CG2_Lyso_34 O_Lyso_34 1 0.000000e+00 2.575984e-06 ; 0.342173 -2.575984e-06 9.982987e-01 9.079854e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 279 281 - CG2_Lyso_34 N_Lyso_35 1 0.000000e+00 1.521772e-05 ; 0.396761 -1.521772e-05 9.999963e-01 9.703247e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 282 - CG2_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.427827e-05 ; 0.424540 -3.427827e-05 9.992123e-01 6.581705e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 283 - CG2_Lyso_34 CB_Lyso_35 1 0.000000e+00 1.615983e-05 ; 0.398752 -1.615983e-05 2.884500e-05 1.147017e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 279 284 - CG2_Lyso_34 C_Lyso_35 1 1.660504e-03 9.604497e-06 ; 0.423681 7.177035e-02 8.932804e-01 2.212512e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 289 - CG2_Lyso_34 N_Lyso_36 1 9.592309e-04 1.665130e-06 ; 0.346674 1.381460e-01 9.929169e-01 6.764988e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 291 - CG2_Lyso_34 CA_Lyso_36 1 1.681306e-03 6.186814e-06 ; 0.392919 1.142265e-01 9.987083e-01 1.083412e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 292 - CG2_Lyso_34 CB_Lyso_36 1 1.171996e-03 2.426832e-06 ; 0.357014 1.414987e-01 9.975383e-01 6.367516e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 279 293 - CG2_Lyso_34 OG_Lyso_36 1 4.484202e-04 4.493483e-07 ; 0.316337 1.118735e-01 2.861539e-01 3.249566e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 279 294 - CG2_Lyso_34 C_Lyso_36 1 3.374238e-03 1.465724e-05 ; 0.403936 1.941956e-01 9.115296e-01 2.088260e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 295 - CG2_Lyso_34 O_Lyso_36 1 8.550385e-04 1.005787e-06 ; 0.324903 1.817211e-01 9.436471e-01 2.755312e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 279 296 - CG2_Lyso_34 N_Lyso_37 1 0.000000e+00 5.868825e-06 ; 0.366476 -5.868825e-06 1.685000e-06 3.153585e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 297 - CG2_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.446725e-04 ; 0.478666 -1.446725e-04 6.859922e-03 1.115939e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 298 - CG2_Lyso_34 C_Lyso_37 1 0.000000e+00 6.911626e-06 ; 0.371505 -6.911626e-06 6.322750e-05 2.009250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 302 - CG2_Lyso_34 N_Lyso_38 1 2.254934e-03 1.295380e-05 ; 0.423198 9.813196e-02 9.066070e-03 3.612500e-06 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 304 - CG2_Lyso_34 CA_Lyso_38 1 1.471644e-02 2.299517e-04 ; 0.500003 2.354555e-01 1.309543e-01 1.013650e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 305 - CG2_Lyso_34 CB_Lyso_38 1 2.750002e-03 2.661501e-05 ; 0.461635 7.103617e-02 1.619650e-02 4.069295e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 279 306 - CG2_Lyso_34 OG_Lyso_38 1 0.000000e+00 3.369660e-06 ; 0.349917 -3.369660e-06 5.684750e-05 3.482487e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 279 307 - CG2_Lyso_34 C_Lyso_38 1 5.751859e-03 3.937569e-05 ; 0.435749 2.100527e-01 7.990842e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 308 - CG2_Lyso_34 O_Lyso_38 1 2.609242e-03 5.528366e-06 ; 0.358383 3.078733e-01 5.354140e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 279 309 - CG2_Lyso_34 N_Lyso_39 1 0.000000e+00 4.218506e-06 ; 0.356530 -4.218506e-06 3.837500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 310 - CG2_Lyso_34 CA_Lyso_39 1 6.087402e-03 1.209812e-04 ; 0.520452 7.657485e-02 5.961682e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 311 - CG2_Lyso_34 N_Lyso_41 1 0.000000e+00 3.774960e-06 ; 0.353245 -3.774960e-06 1.117775e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 326 - CG2_Lyso_34 CA_Lyso_41 1 9.364228e-03 6.460914e-05 ; 0.436319 3.393048e-01 9.865723e-01 2.501600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 327 - CG2_Lyso_34 CB_Lyso_41 1 4.085338e-03 1.233507e-05 ; 0.380177 3.382630e-01 9.667883e-01 2.498825e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 279 328 - CG2_Lyso_34 C_Lyso_41 1 2.816494e-03 5.836697e-06 ; 0.357062 3.397744e-01 9.956226e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 329 - CG2_Lyso_34 O_Lyso_41 1 2.328654e-03 4.232681e-06 ; 0.349343 3.202834e-01 6.815430e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 279 330 - CG2_Lyso_34 N_Lyso_42 1 1.611938e-03 1.910654e-06 ; 0.325316 3.399812e-01 9.996352e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 331 - CG2_Lyso_34 CA_Lyso_42 1 1.666168e-03 2.041263e-06 ; 0.327112 3.399997e-01 9.999940e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 332 - CG2_Lyso_34 CB_Lyso_42 1 1.948667e-03 2.792336e-06 ; 0.335767 3.399755e-01 9.995230e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 279 333 - CG2_Lyso_34 C_Lyso_42 1 8.838172e-03 6.454244e-05 ; 0.440467 3.025656e-01 4.829091e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 334 - CG2_Lyso_34 O_Lyso_42 1 1.648119e-03 7.428509e-06 ; 0.406430 9.141457e-02 7.955922e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 279 335 - CG2_Lyso_34 N_Lyso_45 1 0.000000e+00 4.107336e-06 ; 0.355738 -4.107336e-06 5.016750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 279 351 - CG2_Lyso_34 CA_Lyso_45 1 1.554855e-02 2.692564e-04 ; 0.508643 2.244675e-01 1.057610e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 279 352 - CG2_Lyso_34 CB_Lyso_45 1 6.439696e-03 3.175286e-05 ; 0.412559 3.265036e-01 7.691706e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 279 353 - CG2_Lyso_34 CG_Lyso_45 1 3.876669e-03 1.134711e-05 ; 0.378214 3.311100e-01 8.412474e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 279 354 - CG2_Lyso_34 CD_Lyso_45 1 4.966759e-03 2.861599e-05 ; 0.423405 2.155150e-01 8.886301e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 279 355 - CG2_Lyso_34 OE1_Lyso_45 1 6.213802e-04 1.320037e-06 ; 0.358540 7.312548e-02 5.574922e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 279 356 - CG2_Lyso_34 OE2_Lyso_45 1 6.213802e-04 1.320037e-06 ; 0.358540 7.312548e-02 5.574922e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 279 357 - C_Lyso_34 CG_Lyso_35 1 0.000000e+00 8.549858e-06 ; 0.378149 -8.549858e-06 9.999992e-01 9.993881e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 280 285 - C_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.256122e-05 ; 0.390468 -1.256122e-05 2.708673e-01 3.877473e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 280 286 - C_Lyso_34 CE_Lyso_35 1 0.000000e+00 4.031986e-05 ; 0.430322 -4.031986e-05 1.399437e-02 7.023778e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 280 287 - C_Lyso_34 NZ_Lyso_35 1 0.000000e+00 2.323378e-06 ; 0.339242 -2.323378e-06 8.954250e-05 1.403289e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 280 288 - C_Lyso_34 O_Lyso_35 1 0.000000e+00 1.644342e-05 ; 0.399331 -1.644342e-05 8.340213e-01 9.019419e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 280 290 - C_Lyso_34 N_Lyso_36 1 0.000000e+00 7.873027e-07 ; 0.309988 -7.873027e-07 9.999961e-01 9.365393e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 280 291 - C_Lyso_34 CA_Lyso_36 1 0.000000e+00 5.539752e-06 ; 0.364718 -5.539752e-06 9.999945e-01 7.401910e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 280 292 - C_Lyso_34 CB_Lyso_36 1 2.745142e-03 2.303873e-05 ; 0.450798 8.177323e-02 8.071295e-01 1.645760e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 280 293 - C_Lyso_34 OG_Lyso_36 1 0.000000e+00 7.756349e-07 ; 0.309603 -7.756349e-07 1.647367e-03 4.536915e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 280 294 - C_Lyso_34 C_Lyso_36 1 2.738391e-03 1.786204e-05 ; 0.432254 1.049542e-01 2.044516e-01 2.656134e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 280 295 - C_Lyso_34 O_Lyso_36 1 1.440814e-03 4.534418e-06 ; 0.382812 1.144549e-01 2.693958e-01 2.909489e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 280 296 - C_Lyso_34 CB_Lyso_42 1 0.000000e+00 9.947237e-06 ; 0.382950 -9.947237e-06 9.050000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 280 333 - O_Lyso_34 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 281 - O_Lyso_34 CB_Lyso_35 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999751e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 281 284 - O_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.534582e-05 ; 0.397038 -1.534582e-05 9.381713e-01 6.243105e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 281 285 - O_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.386145e-05 ; 0.393687 -1.386145e-05 4.503200e-02 1.453152e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 281 286 - O_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.545081e-06 ; 0.341829 -2.545081e-06 1.060890e-03 3.353610e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 281 287 - O_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.306714e-06 ; 0.323357 -1.306714e-06 1.183000e-05 9.590992e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 281 288 - O_Lyso_34 C_Lyso_35 1 0.000000e+00 1.867626e-06 ; 0.333125 -1.867626e-06 9.999943e-01 9.774879e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 281 289 - O_Lyso_34 O_Lyso_35 1 0.000000e+00 3.751109e-05 ; 0.427740 -3.751109e-05 9.983738e-01 8.615595e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 281 290 - O_Lyso_34 N_Lyso_36 1 0.000000e+00 2.813265e-06 ; 0.344694 -2.813265e-06 9.955279e-01 5.883174e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 281 291 - O_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.171901e-05 ; 0.388217 -1.171901e-05 9.066716e-01 4.446603e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 281 292 - O_Lyso_34 CB_Lyso_36 1 0.000000e+00 3.056217e-05 ; 0.420499 -3.056217e-05 8.449662e-03 1.614245e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 281 293 - O_Lyso_34 OG_Lyso_36 1 0.000000e+00 6.548609e-07 ; 0.305266 -6.548609e-07 1.003725e-04 7.710087e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 281 294 - O_Lyso_34 C_Lyso_36 1 0.000000e+00 2.341119e-06 ; 0.339457 -2.341119e-06 4.294294e-02 1.470285e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 281 295 - O_Lyso_34 O_Lyso_36 1 1.158113e-03 2.483784e-06 ; 0.359110 1.349983e-01 9.936246e-01 7.197121e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 281 296 - O_Lyso_34 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 303 - O_Lyso_34 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 309 - O_Lyso_34 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 317 - O_Lyso_34 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 322 - O_Lyso_34 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 325 - O_Lyso_34 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 330 - O_Lyso_34 CA_Lyso_42 1 0.000000e+00 9.069331e-06 ; 0.380013 -9.069331e-06 5.375000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 281 332 - O_Lyso_34 CB_Lyso_42 1 0.000000e+00 1.966601e-06 ; 0.334562 -1.966601e-06 1.760000e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 281 333 - O_Lyso_34 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 335 - O_Lyso_34 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 344 - O_Lyso_34 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 350 - O_Lyso_34 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 356 - O_Lyso_34 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 357 - O_Lyso_34 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 359 - O_Lyso_34 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 367 - O_Lyso_34 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 372 - O_Lyso_34 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 373 - O_Lyso_34 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 375 - O_Lyso_34 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 384 - O_Lyso_34 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 389 - O_Lyso_34 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 397 - O_Lyso_34 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 401 - O_Lyso_34 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 412 - O_Lyso_34 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 417 - O_Lyso_34 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 420 - O_Lyso_34 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 427 - O_Lyso_34 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 432 - O_Lyso_34 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 435 - O_Lyso_34 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 439 - O_Lyso_34 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 446 - O_Lyso_34 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 454 - O_Lyso_34 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 461 - O_Lyso_34 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 470 - O_Lyso_34 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 475 - O_Lyso_34 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 476 - O_Lyso_34 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 478 - O_Lyso_34 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 484 - O_Lyso_34 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 485 - O_Lyso_34 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 487 - O_Lyso_34 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 492 - O_Lyso_34 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 498 - O_Lyso_34 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 499 - O_Lyso_34 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 501 - O_Lyso_34 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 510 - O_Lyso_34 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 518 - O_Lyso_34 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 529 - O_Lyso_34 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 534 - O_Lyso_34 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 537 - O_Lyso_34 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 543 - O_Lyso_34 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 546 - O_Lyso_34 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 551 - O_Lyso_34 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 552 - O_Lyso_34 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 554 - O_Lyso_34 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 561 - O_Lyso_34 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 566 - O_Lyso_34 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 567 - O_Lyso_34 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 569 - O_Lyso_34 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 574 - O_Lyso_34 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 579 - O_Lyso_34 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 586 - O_Lyso_34 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 597 - O_Lyso_34 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 601 - O_Lyso_34 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 609 - O_Lyso_34 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 617 - O_Lyso_34 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 628 - O_Lyso_34 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 633 - O_Lyso_34 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 636 - O_Lyso_34 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 641 - O_Lyso_34 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 650 - O_Lyso_34 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 658 - O_Lyso_34 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 667 - O_Lyso_34 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 674 - O_Lyso_34 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 681 - O_Lyso_34 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 693 - O_Lyso_34 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 698 - O_Lyso_34 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 699 - O_Lyso_34 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 701 - O_Lyso_34 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 707 - O_Lyso_34 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 715 - O_Lyso_34 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 720 - O_Lyso_34 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 721 - O_Lyso_34 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 723 - O_Lyso_34 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 728 - O_Lyso_34 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 735 - O_Lyso_34 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 746 - O_Lyso_34 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 757 - O_Lyso_34 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 762 - O_Lyso_34 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 767 - O_Lyso_34 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 772 - O_Lyso_34 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 780 - O_Lyso_34 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 785 - O_Lyso_34 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 788 - O_Lyso_34 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 796 - O_Lyso_34 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 803 - O_Lyso_34 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 814 - O_Lyso_34 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 820 - O_Lyso_34 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 823 - O_Lyso_34 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 831 - O_Lyso_34 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 835 - O_Lyso_34 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 841 - O_Lyso_34 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 842 - O_Lyso_34 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 844 - O_Lyso_34 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 851 - O_Lyso_34 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 855 - O_Lyso_34 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 862 - O_Lyso_34 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 867 - O_Lyso_34 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 871 - O_Lyso_34 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 882 - O_Lyso_34 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 889 - O_Lyso_34 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 894 - O_Lyso_34 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 897 - O_Lyso_34 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 903 - O_Lyso_34 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 911 - O_Lyso_34 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 922 - O_Lyso_34 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 930 - O_Lyso_34 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 938 - O_Lyso_34 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 944 - O_Lyso_34 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 947 - O_Lyso_34 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 953 - O_Lyso_34 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 956 - O_Lyso_34 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 965 - O_Lyso_34 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 976 - O_Lyso_34 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 990 - O_Lyso_34 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 995 - O_Lyso_34 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 996 - O_Lyso_34 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 998 - O_Lyso_34 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1004 - O_Lyso_34 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1005 - O_Lyso_34 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1007 - O_Lyso_34 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1012 - O_Lyso_34 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1017 - O_Lyso_34 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1024 - O_Lyso_34 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1029 - O_Lyso_34 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1032 - O_Lyso_34 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1040 - O_Lyso_34 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1045 - O_Lyso_34 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1054 - O_Lyso_34 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1060 - O_Lyso_34 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1071 - O_Lyso_34 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1085 - O_Lyso_34 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1097 - O_Lyso_34 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1102 - O_Lyso_34 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1105 - O_Lyso_34 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1111 - O_Lyso_34 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1114 - O_Lyso_34 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1121 - O_Lyso_34 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1128 - O_Lyso_34 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1133 - O_Lyso_34 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1136 - O_Lyso_34 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1147 - O_Lyso_34 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1152 - O_Lyso_34 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1161 - O_Lyso_34 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1172 - O_Lyso_34 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1179 - O_Lyso_34 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1187 - O_Lyso_34 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1194 - O_Lyso_34 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1201 - O_Lyso_34 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1206 - O_Lyso_34 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1217 - O_Lyso_34 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1224 - O_Lyso_34 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1228 - O_Lyso_34 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1235 - O_Lyso_34 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1249 - O_Lyso_34 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1254 - O_Lyso_34 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1255 - O_Lyso_34 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1257 - O_Lyso_34 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1262 - O_Lyso_34 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 281 1274 - O_Lyso_34 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1283 - O_Lyso_34 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 281 1284 - N_Lyso_35 CD_Lyso_35 1 0.000000e+00 1.004699e-05 ; 0.383268 -1.004699e-05 9.994640e-01 9.356628e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 282 286 - N_Lyso_35 CE_Lyso_35 1 0.000000e+00 1.180761e-05 ; 0.388460 -1.180761e-05 1.274635e-01 2.503286e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 282 287 - N_Lyso_35 NZ_Lyso_35 1 0.000000e+00 8.201333e-07 ; 0.311045 -8.201333e-07 1.980387e-03 3.021390e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 282 288 - N_Lyso_35 CA_Lyso_36 1 0.000000e+00 3.811029e-06 ; 0.353525 -3.811029e-06 9.999953e-01 9.999502e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 282 292 - N_Lyso_35 CB_Lyso_36 1 2.056746e-03 1.361544e-05 ; 0.433320 7.767293e-02 8.811509e-01 1.945811e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 282 293 - N_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.970138e-07 ; 0.285802 -2.970138e-07 2.063675e-03 2.313461e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 282 294 - N_Lyso_35 C_Lyso_36 1 0.000000e+00 3.078998e-06 ; 0.347297 -3.078998e-06 3.570639e-02 4.234027e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 282 295 - N_Lyso_35 O_Lyso_36 1 0.000000e+00 2.901440e-06 ; 0.345582 -2.901440e-06 5.539005e-03 2.045931e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 282 296 - CA_Lyso_35 CE_Lyso_35 1 0.000000e+00 6.941082e-05 ; 0.450248 -6.941082e-05 9.999993e-01 9.999894e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 283 287 - CA_Lyso_35 NZ_Lyso_35 1 0.000000e+00 7.739605e-05 ; 0.454353 -7.739605e-05 9.984849e-02 6.172839e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 283 288 - CA_Lyso_35 CB_Lyso_36 1 0.000000e+00 5.118554e-05 ; 0.438964 -5.118554e-05 1.000000e+00 9.999911e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 283 293 - CA_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.463627e-05 ; 0.413014 -2.463627e-05 2.281480e-01 6.483459e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 283 294 - CA_Lyso_35 C_Lyso_36 1 0.000000e+00 1.105151e-05 ; 0.386324 -1.105151e-05 9.999945e-01 9.999925e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 283 295 - CA_Lyso_35 O_Lyso_36 1 0.000000e+00 4.103764e-06 ; 0.355712 -4.103764e-06 9.988460e-01 9.018735e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 283 296 - CA_Lyso_35 N_Lyso_37 1 0.000000e+00 1.604078e-05 ; 0.398507 -1.604078e-05 2.348100e-01 3.098152e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 283 297 - CA_Lyso_35 CA_Lyso_37 1 0.000000e+00 7.192911e-05 ; 0.451588 -7.192911e-05 2.749187e-01 2.652516e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 283 298 - CA_Lyso_35 CB_Lyso_37 1 0.000000e+00 4.133475e-05 ; 0.431214 -4.133475e-05 5.725000e-05 4.704500e-05 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 283 299 - CA_Lyso_35 CG_Lyso_37 1 0.000000e+00 9.606772e-06 ; 0.381840 -9.606772e-06 1.765597e-03 1.206389e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 283 300 - CA_Lyso_35 CD_Lyso_37 1 0.000000e+00 5.866517e-05 ; 0.443982 -5.866517e-05 5.897685e-01 6.660326e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 283 301 - CB_Lyso_35 NZ_Lyso_35 1 0.000000e+00 3.016199e-05 ; 0.420038 -3.016199e-05 9.995606e-01 9.985154e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 284 288 - CB_Lyso_35 CA_Lyso_36 1 0.000000e+00 5.594562e-05 ; 0.442229 -5.594562e-05 9.999934e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 284 292 - CB_Lyso_35 CB_Lyso_36 1 0.000000e+00 8.972420e-05 ; 0.459984 -8.972420e-05 1.590577e-01 4.867005e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 284 293 - CB_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.775991e-06 ; 0.331732 -1.775991e-06 2.529770e-03 5.492604e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 284 294 - CB_Lyso_35 C_Lyso_36 1 0.000000e+00 5.790604e-06 ; 0.366067 -5.790604e-06 2.858310e-03 6.174984e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 284 295 - CB_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.744268e-05 ; 0.401299 -1.744268e-05 2.402500e-05 5.791656e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 284 301 - CG_Lyso_35 O_Lyso_35 1 0.000000e+00 1.018932e-05 ; 0.383718 -1.018932e-05 9.996966e-01 9.690891e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 285 290 - CG_Lyso_35 N_Lyso_36 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.124163e-01 9.921709e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 285 291 - CG_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.402818e-04 ; 0.499337 -2.402818e-04 9.109903e-02 8.179323e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 285 292 - CG_Lyso_35 CB_Lyso_36 1 0.000000e+00 1.144411e-05 ; 0.387450 -1.144411e-05 3.650002e-03 1.745848e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 285 293 - CG_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.571305e-06 ; 0.342121 -2.571305e-06 4.919075e-04 3.370571e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 285 294 - CG_Lyso_35 CD_Lyso_37 1 0.000000e+00 2.230303e-05 ; 0.409603 -2.230303e-05 4.010000e-06 4.752286e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 285 301 - CD_Lyso_35 C_Lyso_35 1 0.000000e+00 2.381342e-05 ; 0.411846 -2.381342e-05 9.875610e-01 9.946722e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 286 289 - CD_Lyso_35 O_Lyso_35 1 0.000000e+00 3.460938e-06 ; 0.350698 -3.460938e-06 6.697671e-02 2.981369e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 286 290 - CD_Lyso_35 N_Lyso_36 1 0.000000e+00 5.824364e-06 ; 0.366244 -5.824364e-06 2.506985e-03 3.482748e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 286 291 - CD_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.779288e-05 ; 0.417184 -2.779288e-05 2.258392e-03 3.010534e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 286 292 - CD_Lyso_35 CB_Lyso_36 1 0.000000e+00 1.356176e-05 ; 0.392970 -1.356176e-05 2.185925e-04 3.236659e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 286 293 - CD_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.252971e-05 ; 0.390387 -1.252971e-05 4.443500e-05 1.073782e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 286 301 - CE_Lyso_35 C_Lyso_35 1 0.000000e+00 3.766172e-05 ; 0.427883 -3.766172e-05 3.888791e-02 3.674873e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 287 289 - CE_Lyso_35 O_Lyso_35 1 0.000000e+00 1.306486e-06 ; 0.323352 -1.306486e-06 4.693602e-03 5.943791e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 287 290 - CE_Lyso_35 N_Lyso_36 1 0.000000e+00 4.161862e-06 ; 0.356129 -4.161862e-06 1.315000e-04 6.826268e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 287 291 - CE_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.946923e-05 ; 0.419225 -2.946923e-05 4.636950e-04 9.826278e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 287 292 - CE_Lyso_35 O_Lyso_106 1 0.000000e+00 3.431784e-06 ; 0.350450 -3.431784e-06 1.063250e-05 0.000000e+00 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 287 831 - NZ_Lyso_35 C_Lyso_35 1 0.000000e+00 2.287045e-06 ; 0.338797 -2.287045e-06 2.592300e-04 3.829949e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 288 289 - NZ_Lyso_35 O_Lyso_35 1 0.000000e+00 8.994518e-07 ; 0.313448 -8.994518e-07 2.717100e-04 1.612501e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 288 290 - NZ_Lyso_35 CA_Lyso_36 1 0.000000e+00 1.409109e-05 ; 0.394226 -1.409109e-05 6.706000e-05 3.818361e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 288 292 - NZ_Lyso_35 CA_Lyso_106 1 0.000000e+00 1.863634e-05 ; 0.403518 -1.863634e-05 6.716000e-05 2.501550e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 288 825 - NZ_Lyso_35 C_Lyso_106 1 0.000000e+00 3.770804e-06 ; 0.353213 -3.770804e-06 5.743750e-05 2.501875e-04 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 288 830 - NZ_Lyso_35 O_Lyso_106 1 0.000000e+00 1.069025e-06 ; 0.317992 -1.069025e-06 1.667275e-04 1.845000e-05 0.001403 0.001199 8.265583e-07 0.451309 True md_ensemble 288 831 - NZ_Lyso_35 CA_Lyso_107 1 0.000000e+00 8.535918e-06 ; 0.378098 -8.535918e-06 1.152300e-04 2.459950e-04 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 288 833 - NZ_Lyso_35 CB_Lyso_109 1 0.000000e+00 1.805215e-05 ; 0.402449 -1.805215e-05 9.076500e-05 2.499875e-04 0.001403 0.001199 1.304580e-05 0.567968 True md_ensemble 288 847 - NZ_Lyso_35 OG1_Lyso_109 1 0.000000e+00 1.680768e-06 ; 0.330212 -1.680768e-06 4.996250e-05 1.509750e-05 0.001403 0.001199 1.141430e-06 0.463613 True md_ensemble 288 848 - NZ_Lyso_35 CG2_Lyso_109 1 0.000000e+00 7.045875e-06 ; 0.372101 -7.045875e-06 4.396250e-05 5.725900e-04 0.001403 0.001199 4.723918e-06 0.521867 True md_ensemble 288 849 - C_Lyso_35 OG_Lyso_36 1 0.000000e+00 7.732842e-06 ; 0.374997 -7.732842e-06 3.221929e-01 7.810116e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 289 294 - C_Lyso_35 O_Lyso_36 1 0.000000e+00 1.064568e-06 ; 0.317881 -1.064568e-06 9.999870e-01 9.884762e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 289 296 - C_Lyso_35 N_Lyso_37 1 0.000000e+00 1.938845e-06 ; 0.334166 -1.938845e-06 9.990124e-01 9.619962e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 289 297 - C_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.462049e-05 ; 0.395440 -1.462049e-05 9.805270e-01 7.742277e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 289 298 - C_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.376290e-06 ; 0.324757 -1.376290e-06 2.772265e-03 1.043745e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 289 299 - C_Lyso_35 CG_Lyso_37 1 0.000000e+00 1.296998e-05 ; 0.391512 -1.296998e-05 9.614687e-02 1.490665e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 289 300 - C_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.192665e-05 ; 0.388785 -1.192665e-05 9.998954e-01 9.922026e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 289 301 - O_Lyso_35 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 290 - O_Lyso_35 CB_Lyso_36 1 0.000000e+00 2.507484e-05 ; 0.413622 -2.507484e-05 9.999988e-01 9.997894e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 290 293 - O_Lyso_35 OG_Lyso_36 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 1.005864e-02 1.459792e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 290 294 - O_Lyso_35 C_Lyso_36 1 0.000000e+00 6.764634e-07 ; 0.306093 -6.764634e-07 1.000000e+00 9.909940e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 290 295 - O_Lyso_35 O_Lyso_36 1 0.000000e+00 3.077864e-06 ; 0.347286 -3.077864e-06 9.998058e-01 9.333334e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 290 296 - O_Lyso_35 N_Lyso_37 1 0.000000e+00 9.634533e-07 ; 0.315248 -9.634533e-07 9.813853e-01 7.323627e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 290 297 - O_Lyso_35 CA_Lyso_37 1 0.000000e+00 6.663061e-06 ; 0.370373 -6.663061e-06 9.078971e-01 5.589374e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 290 298 - O_Lyso_35 CB_Lyso_37 1 0.000000e+00 3.889645e-06 ; 0.354127 -3.889645e-06 3.891771e-02 5.925592e-02 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 290 299 - O_Lyso_35 CG_Lyso_37 1 0.000000e+00 2.353146e-06 ; 0.339602 -2.353146e-06 3.459213e-01 2.915134e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 290 300 - O_Lyso_35 CD_Lyso_37 1 0.000000e+00 5.900481e-06 ; 0.366641 -5.900481e-06 9.963901e-01 9.079733e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 290 301 - O_Lyso_35 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 303 - O_Lyso_35 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 309 - O_Lyso_35 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 317 - O_Lyso_35 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 322 - O_Lyso_35 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 325 - O_Lyso_35 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 330 - O_Lyso_35 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 335 - O_Lyso_35 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 344 - O_Lyso_35 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 350 - O_Lyso_35 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 356 - O_Lyso_35 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 357 - O_Lyso_35 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 359 - O_Lyso_35 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 367 - O_Lyso_35 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 372 - O_Lyso_35 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 373 - O_Lyso_35 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 375 - O_Lyso_35 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 384 - O_Lyso_35 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 389 - O_Lyso_35 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 397 - O_Lyso_35 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 401 - O_Lyso_35 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 412 - O_Lyso_35 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 417 - O_Lyso_35 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 420 - O_Lyso_35 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 427 - O_Lyso_35 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 432 - O_Lyso_35 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 435 - O_Lyso_35 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 439 - O_Lyso_35 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 446 - O_Lyso_35 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 454 - O_Lyso_35 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 461 - O_Lyso_35 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 470 - O_Lyso_35 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 475 - O_Lyso_35 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 476 - O_Lyso_35 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 478 - O_Lyso_35 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 484 - O_Lyso_35 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 485 - O_Lyso_35 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 487 - O_Lyso_35 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 492 - O_Lyso_35 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 498 - O_Lyso_35 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 499 - O_Lyso_35 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 501 - O_Lyso_35 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 510 - O_Lyso_35 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 518 - O_Lyso_35 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 529 - O_Lyso_35 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 534 - O_Lyso_35 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 537 - O_Lyso_35 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 543 - O_Lyso_35 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 546 - O_Lyso_35 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 551 - O_Lyso_35 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 552 - O_Lyso_35 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 554 - O_Lyso_35 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 561 - O_Lyso_35 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 566 - O_Lyso_35 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 567 - O_Lyso_35 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 569 - O_Lyso_35 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 574 - O_Lyso_35 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 579 - O_Lyso_35 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 586 - O_Lyso_35 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 597 - O_Lyso_35 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 601 - O_Lyso_35 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 609 - O_Lyso_35 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 617 - O_Lyso_35 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 628 - O_Lyso_35 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 633 - O_Lyso_35 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 636 - O_Lyso_35 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 641 - O_Lyso_35 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 650 - O_Lyso_35 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 658 - O_Lyso_35 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 667 - O_Lyso_35 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 674 - O_Lyso_35 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 681 - O_Lyso_35 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 693 - O_Lyso_35 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 698 - O_Lyso_35 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 699 - O_Lyso_35 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 701 - O_Lyso_35 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 707 - O_Lyso_35 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 715 - O_Lyso_35 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 720 - O_Lyso_35 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 721 - O_Lyso_35 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 723 - O_Lyso_35 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 728 - O_Lyso_35 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 735 - O_Lyso_35 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 746 - O_Lyso_35 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 757 - O_Lyso_35 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 762 - O_Lyso_35 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 767 - O_Lyso_35 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 772 - O_Lyso_35 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 780 - O_Lyso_35 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 785 - O_Lyso_35 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 788 - O_Lyso_35 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 796 - O_Lyso_35 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 803 - O_Lyso_35 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 814 - O_Lyso_35 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 820 - O_Lyso_35 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 823 - O_Lyso_35 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 831 - O_Lyso_35 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 835 - O_Lyso_35 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 841 - O_Lyso_35 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 842 - O_Lyso_35 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 844 - O_Lyso_35 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 851 - O_Lyso_35 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 855 - O_Lyso_35 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 862 - O_Lyso_35 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 867 - O_Lyso_35 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 871 - O_Lyso_35 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 882 - O_Lyso_35 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 889 - O_Lyso_35 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 894 - O_Lyso_35 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 897 - O_Lyso_35 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 903 - O_Lyso_35 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 911 - O_Lyso_35 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 922 - O_Lyso_35 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 930 - O_Lyso_35 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 938 - O_Lyso_35 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 944 - O_Lyso_35 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 947 - O_Lyso_35 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 953 - O_Lyso_35 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 956 - O_Lyso_35 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 965 - O_Lyso_35 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 976 - O_Lyso_35 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 990 - O_Lyso_35 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 995 - O_Lyso_35 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 996 - O_Lyso_35 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 998 - O_Lyso_35 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1004 - O_Lyso_35 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1005 - O_Lyso_35 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1007 - O_Lyso_35 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1012 - O_Lyso_35 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1017 - O_Lyso_35 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1024 - O_Lyso_35 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1029 - O_Lyso_35 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1032 - O_Lyso_35 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1040 - O_Lyso_35 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1045 - O_Lyso_35 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1054 - O_Lyso_35 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1060 - O_Lyso_35 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1071 - O_Lyso_35 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1085 - O_Lyso_35 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1097 - O_Lyso_35 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1102 - O_Lyso_35 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1105 - O_Lyso_35 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1111 - O_Lyso_35 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1114 - O_Lyso_35 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1121 - O_Lyso_35 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1128 - O_Lyso_35 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1133 - O_Lyso_35 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1136 - O_Lyso_35 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1147 - O_Lyso_35 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1152 - O_Lyso_35 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1161 - O_Lyso_35 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1172 - O_Lyso_35 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1179 - O_Lyso_35 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1187 - O_Lyso_35 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1194 - O_Lyso_35 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1201 - O_Lyso_35 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1206 - O_Lyso_35 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1217 - O_Lyso_35 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1224 - O_Lyso_35 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1228 - O_Lyso_35 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1235 - O_Lyso_35 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1249 - O_Lyso_35 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1254 - O_Lyso_35 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1255 - O_Lyso_35 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1257 - O_Lyso_35 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1262 - O_Lyso_35 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 290 1274 - O_Lyso_35 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1283 - O_Lyso_35 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 290 1284 - N_Lyso_36 CA_Lyso_37 1 0.000000e+00 8.970977e-06 ; 0.379667 -8.970977e-06 9.999993e-01 9.999253e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 291 298 - N_Lyso_36 CB_Lyso_37 1 0.000000e+00 5.135776e-06 ; 0.362424 -5.135776e-06 3.241250e-05 1.588397e-03 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 291 299 - N_Lyso_36 CG_Lyso_37 1 0.000000e+00 2.128891e-05 ; 0.408018 -2.128891e-05 1.328427e-02 6.005465e-02 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 291 300 - N_Lyso_36 CD_Lyso_37 1 0.000000e+00 8.587918e-06 ; 0.378289 -8.587918e-06 9.999997e-01 1.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 291 301 - N_Lyso_36 CB_Lyso_41 1 0.000000e+00 4.577769e-06 ; 0.358967 -4.577769e-06 1.614250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 291 328 - CA_Lyso_36 CB_Lyso_37 1 0.000000e+00 2.869553e-05 ; 0.418297 -2.869553e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 292 299 - CA_Lyso_36 CG_Lyso_37 1 0.000000e+00 2.677996e-05 ; 0.415895 -2.677996e-05 9.999990e-01 9.999929e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 292 300 - CA_Lyso_36 C_Lyso_37 1 0.000000e+00 1.420775e-05 ; 0.394497 -1.420775e-05 1.000000e+00 9.999876e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 292 302 - CA_Lyso_36 O_Lyso_37 1 0.000000e+00 1.239865e-05 ; 0.390045 -1.239865e-05 6.983110e-03 9.103922e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 292 303 - CA_Lyso_36 N_Lyso_38 1 0.000000e+00 2.100596e-06 ; 0.336405 -2.100596e-06 9.949995e-01 3.362135e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 292 304 - CA_Lyso_36 CA_Lyso_38 1 0.000000e+00 1.994364e-05 ; 0.405805 -1.994364e-05 9.947436e-01 3.649405e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 292 305 - CA_Lyso_36 CB_Lyso_38 1 7.395860e-03 1.105902e-04 ; 0.496350 1.236519e-01 7.807976e-01 7.051730e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 292 306 - CA_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.629690e-06 ; 0.342762 -2.629690e-06 3.230900e-03 2.512203e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 292 307 - CA_Lyso_36 C_Lyso_38 1 6.670738e-03 9.743055e-05 ; 0.494410 1.141807e-01 1.175824e-01 1.276686e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 292 308 - CA_Lyso_36 O_Lyso_38 1 2.749170e-03 2.232899e-05 ; 0.448344 8.462021e-02 8.441790e-02 1.628602e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 292 309 - CA_Lyso_36 CA_Lyso_41 1 2.901657e-02 9.302271e-04 ; 0.563625 2.262785e-01 1.095518e-01 6.904975e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 292 327 - CA_Lyso_36 CB_Lyso_41 1 1.478081e-02 1.681588e-04 ; 0.474246 3.248005e-01 7.441153e-01 2.779075e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 292 328 - CA_Lyso_36 C_Lyso_41 1 0.000000e+00 2.110235e-05 ; 0.407719 -2.110235e-05 2.278500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 292 329 - CA_Lyso_36 N_Lyso_42 1 0.000000e+00 1.552621e-05 ; 0.397425 -1.552621e-05 1.302500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 292 331 - CA_Lyso_36 CA_Lyso_42 1 0.000000e+00 6.655875e-05 ; 0.448677 -6.655875e-05 1.215517e-03 1.054200e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 292 332 - CA_Lyso_36 CB_Lyso_42 1 0.000000e+00 3.121778e-05 ; 0.421244 -3.121778e-05 1.674700e-04 2.500300e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 292 333 - CA_Lyso_36 OE1_Lyso_45 1 0.000000e+00 5.915390e-06 ; 0.366718 -5.915390e-06 8.877500e-06 1.250500e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 292 356 - CA_Lyso_36 OE2_Lyso_45 1 0.000000e+00 5.915390e-06 ; 0.366718 -5.915390e-06 8.877500e-06 1.250500e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 292 357 - CB_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.446216e-05 ; 0.412770 -2.446216e-05 1.000000e+00 9.999968e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 293 298 - CB_Lyso_36 CB_Lyso_37 1 0.000000e+00 1.395597e-05 ; 0.393910 -1.395597e-05 7.822326e-01 5.442777e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 293 299 - CB_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.072755e-05 ; 0.385367 -1.072755e-05 9.988539e-01 9.390373e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 293 300 - CB_Lyso_36 CD_Lyso_37 1 0.000000e+00 1.039258e-05 ; 0.384350 -1.039258e-05 1.000000e+00 9.999834e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 293 301 - CB_Lyso_36 C_Lyso_37 1 0.000000e+00 5.469470e-06 ; 0.364330 -5.469470e-06 9.487837e-01 9.178815e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 293 302 - CB_Lyso_36 O_Lyso_37 1 0.000000e+00 1.927306e-06 ; 0.334000 -1.927306e-06 5.032735e-03 6.275368e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 293 303 - CB_Lyso_36 N_Lyso_38 1 1.230512e-03 2.656901e-06 ; 0.359513 1.424742e-01 9.731698e-01 6.095235e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 293 304 - CB_Lyso_36 CA_Lyso_38 1 3.381941e-03 2.491083e-05 ; 0.441100 1.147846e-01 9.656800e-01 1.036274e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 293 305 - CB_Lyso_36 CB_Lyso_38 1 2.990220e-03 1.573559e-05 ; 0.417058 1.420572e-01 8.320204e-01 5.253611e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 293 306 - CB_Lyso_36 OG_Lyso_38 1 0.000000e+00 4.216097e-06 ; 0.356513 -4.216097e-06 1.117977e-02 2.697928e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 293 307 - CB_Lyso_36 C_Lyso_38 1 4.930520e-03 4.190245e-05 ; 0.451743 1.450394e-01 2.790536e-01 1.662748e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 293 308 - CB_Lyso_36 O_Lyso_38 1 2.166444e-03 8.464341e-06 ; 0.396863 1.386251e-01 3.055055e-01 2.062183e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 293 309 - CB_Lyso_36 CA_Lyso_39 1 0.000000e+00 6.949531e-05 ; 0.450294 -6.949531e-05 1.980000e-06 4.984060e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 293 311 - CB_Lyso_36 N_Lyso_41 1 0.000000e+00 5.656421e-06 ; 0.365352 -5.656421e-06 3.818500e-05 2.123250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 293 326 - CB_Lyso_36 CA_Lyso_41 1 1.702902e-02 2.236536e-04 ; 0.485733 3.241479e-01 7.347321e-01 1.148042e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 293 327 - CB_Lyso_36 CB_Lyso_41 1 2.468690e-03 4.672481e-06 ; 0.351706 3.260810e-01 9.695875e-01 1.709330e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 293 328 - CB_Lyso_36 C_Lyso_41 1 6.383352e-03 5.953899e-05 ; 0.458802 1.710945e-01 3.746189e-02 6.786000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 293 329 - CB_Lyso_36 O_Lyso_41 1 0.000000e+00 2.728385e-06 ; 0.343816 -2.728385e-06 1.298400e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 293 330 - CB_Lyso_36 N_Lyso_42 1 2.265478e-03 1.619346e-05 ; 0.438898 7.923555e-02 6.278247e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 293 331 - CB_Lyso_36 CA_Lyso_42 1 1.309135e-02 2.762406e-04 ; 0.525675 1.551035e-01 2.745018e-02 7.455025e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 293 332 - CB_Lyso_36 CB_Lyso_42 1 0.000000e+00 1.184790e-05 ; 0.388571 -1.184790e-05 1.114082e-03 5.000725e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 293 333 - CB_Lyso_36 CG_Lyso_45 1 0.000000e+00 1.882043e-05 ; 0.403849 -1.882043e-05 3.160825e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 293 354 - CB_Lyso_36 CD_Lyso_45 1 0.000000e+00 9.412398e-06 ; 0.381190 -9.412398e-06 5.409750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 293 355 - CB_Lyso_36 OE1_Lyso_45 1 0.000000e+00 2.363282e-06 ; 0.339724 -2.363282e-06 6.937500e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 293 356 - CB_Lyso_36 OE2_Lyso_45 1 0.000000e+00 2.363282e-06 ; 0.339724 -2.363282e-06 6.937500e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 293 357 - OG_Lyso_36 O_Lyso_36 1 0.000000e+00 2.643936e-06 ; 0.342916 -2.643936e-06 7.723303e-01 6.417528e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 294 296 - OG_Lyso_36 N_Lyso_37 1 0.000000e+00 3.517251e-07 ; 0.289857 -3.517251e-07 8.403380e-01 6.252413e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 294 297 - OG_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.304600e-06 ; 0.339013 -2.304600e-06 7.581043e-01 4.669428e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 294 298 - OG_Lyso_36 CB_Lyso_37 1 2.070983e-03 1.151722e-05 ; 0.420916 9.309904e-02 2.424794e-01 3.966901e-02 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 294 299 - OG_Lyso_36 CG_Lyso_37 1 1.070317e-03 3.605113e-06 ; 0.387169 7.944125e-02 5.573310e-01 1.189132e-01 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 294 300 - OG_Lyso_36 CD_Lyso_37 1 0.000000e+00 1.400391e-06 ; 0.325228 -1.400391e-06 9.911216e-01 8.030101e-01 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 294 301 - OG_Lyso_36 C_Lyso_37 1 0.000000e+00 8.036293e-07 ; 0.310519 -8.036293e-07 5.717505e-01 1.775344e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 294 302 - OG_Lyso_36 O_Lyso_37 1 0.000000e+00 5.675081e-07 ; 0.301646 -5.675081e-07 1.146377e-03 2.215471e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 294 303 - OG_Lyso_36 N_Lyso_38 1 2.813412e-04 1.035869e-07 ; 0.267719 1.910301e-01 6.703830e-01 1.633313e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 294 304 - OG_Lyso_36 CA_Lyso_38 1 1.065661e-03 1.718034e-06 ; 0.342428 1.652519e-01 6.814492e-01 2.740801e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 294 305 - OG_Lyso_36 CB_Lyso_38 1 5.689711e-04 4.565186e-07 ; 0.304833 1.772809e-01 6.783088e-01 2.159168e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 294 306 - OG_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.433387e-07 ; 0.281094 -2.433387e-07 2.135241e-02 1.419801e-02 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 294 307 - OG_Lyso_36 C_Lyso_38 1 2.520372e-03 8.919940e-06 ; 0.390376 1.780359e-01 1.983199e-01 6.220845e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 294 308 - OG_Lyso_36 O_Lyso_38 1 8.848733e-04 1.482514e-06 ; 0.344630 1.320393e-01 1.249555e-01 9.586950e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 294 309 - OG_Lyso_36 CA_Lyso_39 1 0.000000e+00 1.196157e-05 ; 0.388880 -1.196157e-05 1.227500e-06 1.605715e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 294 311 - OG_Lyso_36 OD1_Lyso_40 1 0.000000e+00 7.045894e-07 ; 0.307134 -7.045894e-07 2.710000e-06 5.113900e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 294 322 - OG_Lyso_36 CA_Lyso_41 1 8.018971e-03 5.919542e-05 ; 0.441260 2.715746e-01 2.643299e-01 2.521975e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 294 327 - OG_Lyso_36 CB_Lyso_41 1 1.262740e-03 1.217275e-06 ; 0.314301 3.274755e-01 7.838459e-01 6.324100e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 294 328 - OG_Lyso_36 C_Lyso_41 1 0.000000e+00 1.147378e-06 ; 0.319871 -1.147378e-06 1.303380e-03 1.960500e-05 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 294 329 - OG_Lyso_36 O_Lyso_41 1 0.000000e+00 5.125361e-07 ; 0.299096 -5.125361e-07 8.920750e-05 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 294 330 - OG_Lyso_36 N_Lyso_42 1 0.000000e+00 7.410028e-07 ; 0.308426 -7.410028e-07 6.162425e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 294 331 - OG_Lyso_36 CA_Lyso_42 1 0.000000e+00 5.952371e-06 ; 0.366908 -5.952371e-06 1.047722e-03 2.941500e-05 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 294 332 - OG_Lyso_36 CB_Lyso_42 1 0.000000e+00 2.497933e-06 ; 0.341296 -2.497933e-06 3.520950e-04 7.221650e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 294 333 - OG_Lyso_36 CG_Lyso_45 1 0.000000e+00 4.366478e-06 ; 0.357556 -4.366478e-06 3.131750e-05 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 294 354 - OG_Lyso_36 CD_Lyso_45 1 0.000000e+00 1.752350e-06 ; 0.331361 -1.752350e-06 3.926000e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 294 355 - OG_Lyso_36 OE1_Lyso_45 1 0.000000e+00 4.711171e-07 ; 0.297003 -4.711171e-07 2.521250e-05 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 294 356 - OG_Lyso_36 OE2_Lyso_45 1 0.000000e+00 4.711171e-07 ; 0.297003 -4.711171e-07 2.521250e-05 0.000000e+00 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 294 357 - C_Lyso_36 O_Lyso_37 1 0.000000e+00 7.687406e-06 ; 0.374813 -7.687406e-06 9.063686e-01 9.872652e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 295 303 - C_Lyso_36 N_Lyso_38 1 0.000000e+00 4.947762e-07 ; 0.298218 -4.947762e-07 1.000000e+00 9.947449e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 295 304 - C_Lyso_36 CA_Lyso_38 1 0.000000e+00 4.018315e-06 ; 0.355089 -4.018315e-06 9.995497e-01 9.322114e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 295 305 - C_Lyso_36 CB_Lyso_38 1 2.078914e-03 1.533542e-05 ; 0.441208 7.045593e-02 7.803121e-01 1.982743e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 295 306 - C_Lyso_36 OG_Lyso_38 1 0.000000e+00 8.240281e-07 ; 0.311168 -8.240281e-07 1.704512e-03 6.255397e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 295 307 - C_Lyso_36 C_Lyso_38 1 3.588152e-03 2.172110e-05 ; 0.426909 1.481835e-01 4.577311e-01 2.565652e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 295 308 - C_Lyso_36 O_Lyso_38 1 1.486409e-03 5.196889e-06 ; 0.389584 1.062853e-01 1.711079e-01 2.166150e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 295 309 - C_Lyso_36 CA_Lyso_41 1 0.000000e+00 1.490943e-05 ; 0.396085 -1.490943e-05 5.248600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 295 327 - C_Lyso_36 CB_Lyso_41 1 6.142966e-03 4.100709e-05 ; 0.433924 2.300580e-01 1.179063e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 295 328 - C_Lyso_36 CA_Lyso_42 1 0.000000e+00 2.628212e-05 ; 0.415246 -2.628212e-05 1.652500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 295 332 - C_Lyso_36 CB_Lyso_42 1 0.000000e+00 9.024588e-06 ; 0.379856 -9.024588e-06 3.290000e-06 2.498850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 295 333 - O_Lyso_36 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 296 - O_Lyso_36 CB_Lyso_37 1 0.000000e+00 1.828272e-06 ; 0.332535 -1.828272e-06 1.000000e+00 9.998322e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 296 299 - O_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.629122e-06 ; 0.329354 -1.629122e-06 9.797364e-01 8.757826e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 296 300 - O_Lyso_36 C_Lyso_37 1 0.000000e+00 1.277472e-06 ; 0.322747 -1.277472e-06 9.999978e-01 1.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 296 302 - O_Lyso_36 O_Lyso_37 1 0.000000e+00 2.298644e-05 ; 0.410635 -2.298644e-05 9.999455e-01 9.977904e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 296 303 - O_Lyso_36 N_Lyso_38 1 0.000000e+00 3.146098e-07 ; 0.287176 -3.146098e-07 9.994369e-01 8.944311e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 296 304 - O_Lyso_36 CA_Lyso_38 1 0.000000e+00 3.360249e-06 ; 0.349836 -3.360249e-06 9.972484e-01 7.899283e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 296 305 - O_Lyso_36 CB_Lyso_38 1 0.000000e+00 1.333348e-05 ; 0.392415 -1.333348e-05 1.738548e-01 2.945202e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 296 306 - O_Lyso_36 OG_Lyso_38 1 0.000000e+00 8.859229e-07 ; 0.313052 -8.859229e-07 2.762200e-04 1.512971e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 296 307 - O_Lyso_36 C_Lyso_38 1 1.904646e-03 5.474074e-06 ; 0.377065 1.656753e-01 6.596810e-01 2.631492e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 296 308 - O_Lyso_36 O_Lyso_38 1 9.799105e-04 1.571595e-06 ; 0.342131 1.527469e-01 9.990318e-01 5.124231e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 296 309 - O_Lyso_36 N_Lyso_39 1 0.000000e+00 1.207816e-06 ; 0.321243 -1.207816e-06 1.875000e-07 4.242780e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 296 310 - O_Lyso_36 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 317 - O_Lyso_36 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 322 - O_Lyso_36 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 325 - O_Lyso_36 CA_Lyso_41 1 0.000000e+00 4.200457e-06 ; 0.356403 -4.200457e-06 1.248037e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 296 327 - O_Lyso_36 CB_Lyso_41 1 2.181121e-03 6.204616e-06 ; 0.376420 1.916835e-01 5.590667e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 296 328 - O_Lyso_36 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 330 - O_Lyso_36 N_Lyso_42 1 0.000000e+00 7.272774e-07 ; 0.307946 -7.272774e-07 4.456000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 296 331 - O_Lyso_36 CA_Lyso_42 1 0.000000e+00 4.578696e-06 ; 0.358973 -4.578696e-06 6.835200e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 296 332 - O_Lyso_36 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 335 - O_Lyso_36 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 344 - O_Lyso_36 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 350 - O_Lyso_36 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 356 - O_Lyso_36 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 357 - O_Lyso_36 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 359 - O_Lyso_36 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 367 - O_Lyso_36 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 372 - O_Lyso_36 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 373 - O_Lyso_36 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 375 - O_Lyso_36 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 384 - O_Lyso_36 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 389 - O_Lyso_36 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 397 - O_Lyso_36 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 401 - O_Lyso_36 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 412 - O_Lyso_36 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 417 - O_Lyso_36 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 420 - O_Lyso_36 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 427 - O_Lyso_36 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 432 - O_Lyso_36 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 435 - O_Lyso_36 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 439 - O_Lyso_36 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 446 - O_Lyso_36 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 454 - O_Lyso_36 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 461 - O_Lyso_36 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 470 - O_Lyso_36 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 475 - O_Lyso_36 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 476 - O_Lyso_36 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 478 - O_Lyso_36 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 484 - O_Lyso_36 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 485 - O_Lyso_36 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 487 - O_Lyso_36 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 492 - O_Lyso_36 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 498 - O_Lyso_36 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 499 - O_Lyso_36 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 501 - O_Lyso_36 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 510 - O_Lyso_36 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 518 - O_Lyso_36 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 529 - O_Lyso_36 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 534 - O_Lyso_36 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 537 - O_Lyso_36 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 543 - O_Lyso_36 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 546 - O_Lyso_36 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 551 - O_Lyso_36 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 552 - O_Lyso_36 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 554 - O_Lyso_36 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 561 - O_Lyso_36 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 566 - O_Lyso_36 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 567 - O_Lyso_36 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 569 - O_Lyso_36 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 574 - O_Lyso_36 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 579 - O_Lyso_36 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 586 - O_Lyso_36 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 597 - O_Lyso_36 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 601 - O_Lyso_36 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 609 - O_Lyso_36 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 617 - O_Lyso_36 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 628 - O_Lyso_36 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 633 - O_Lyso_36 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 636 - O_Lyso_36 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 641 - O_Lyso_36 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 650 - O_Lyso_36 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 658 - O_Lyso_36 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 667 - O_Lyso_36 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 674 - O_Lyso_36 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 681 - O_Lyso_36 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 693 - O_Lyso_36 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 698 - O_Lyso_36 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 699 - O_Lyso_36 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 701 - O_Lyso_36 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 707 - O_Lyso_36 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 715 - O_Lyso_36 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 720 - O_Lyso_36 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 721 - O_Lyso_36 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 723 - O_Lyso_36 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 728 - O_Lyso_36 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 735 - O_Lyso_36 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 746 - O_Lyso_36 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 757 - O_Lyso_36 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 762 - O_Lyso_36 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 767 - O_Lyso_36 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 772 - O_Lyso_36 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 780 - O_Lyso_36 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 785 - O_Lyso_36 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 788 - O_Lyso_36 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 796 - O_Lyso_36 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 803 - O_Lyso_36 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 814 - O_Lyso_36 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 820 - O_Lyso_36 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 823 - O_Lyso_36 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 831 - O_Lyso_36 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 835 - O_Lyso_36 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 841 - O_Lyso_36 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 842 - O_Lyso_36 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 844 - O_Lyso_36 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 851 - O_Lyso_36 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 855 - O_Lyso_36 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 862 - O_Lyso_36 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 867 - O_Lyso_36 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 871 - O_Lyso_36 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 882 - O_Lyso_36 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 889 - O_Lyso_36 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 894 - O_Lyso_36 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 897 - O_Lyso_36 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 903 - O_Lyso_36 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 911 - O_Lyso_36 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 922 - O_Lyso_36 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 930 - O_Lyso_36 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 938 - O_Lyso_36 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 944 - O_Lyso_36 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 947 - O_Lyso_36 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 953 - O_Lyso_36 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 956 - O_Lyso_36 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 965 - O_Lyso_36 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 976 - O_Lyso_36 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 990 - O_Lyso_36 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 995 - O_Lyso_36 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 996 - O_Lyso_36 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 998 - O_Lyso_36 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1004 - O_Lyso_36 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1005 - O_Lyso_36 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1007 - O_Lyso_36 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1012 - O_Lyso_36 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1017 - O_Lyso_36 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1024 - O_Lyso_36 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1029 - O_Lyso_36 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1032 - O_Lyso_36 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1040 - O_Lyso_36 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1045 - O_Lyso_36 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1054 - O_Lyso_36 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1060 - O_Lyso_36 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1071 - O_Lyso_36 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1085 - O_Lyso_36 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1097 - O_Lyso_36 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1102 - O_Lyso_36 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1105 - O_Lyso_36 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1111 - O_Lyso_36 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1114 - O_Lyso_36 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1121 - O_Lyso_36 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1128 - O_Lyso_36 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1133 - O_Lyso_36 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1136 - O_Lyso_36 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1147 - O_Lyso_36 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1152 - O_Lyso_36 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1161 - O_Lyso_36 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1172 - O_Lyso_36 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1179 - O_Lyso_36 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1187 - O_Lyso_36 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1194 - O_Lyso_36 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1201 - O_Lyso_36 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1206 - O_Lyso_36 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1217 - O_Lyso_36 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1224 - O_Lyso_36 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1228 - O_Lyso_36 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1235 - O_Lyso_36 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1249 - O_Lyso_36 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1254 - O_Lyso_36 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1255 - O_Lyso_36 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1257 - O_Lyso_36 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1262 - O_Lyso_36 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 296 1274 - O_Lyso_36 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1283 - O_Lyso_36 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 296 1284 - N_Lyso_37 CA_Lyso_38 1 0.000000e+00 2.363907e-06 ; 0.339732 -2.363907e-06 1.000000e+00 9.997923e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 297 305 - N_Lyso_37 CB_Lyso_38 1 3.121202e-03 1.969675e-05 ; 0.429878 1.236486e-01 7.231830e-01 6.531804e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 297 306 - N_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.698748e-07 ; 0.272800 -1.698748e-07 1.759655e-03 6.351647e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 297 307 - N_Lyso_37 C_Lyso_38 1 1.512191e-03 8.033561e-06 ; 0.417718 7.116155e-02 1.687785e-02 4.230155e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 297 308 - N_Lyso_37 O_Lyso_38 1 0.000000e+00 7.872912e-07 ; 0.309988 -7.872912e-07 2.544250e-05 1.755292e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 297 309 - N_Lyso_37 CB_Lyso_41 1 0.000000e+00 2.872189e-06 ; 0.345290 -2.872189e-06 9.848725e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 297 328 - CA_Lyso_37 CB_Lyso_38 1 0.000000e+00 3.456426e-05 ; 0.424834 -3.456426e-05 1.000000e+00 9.999850e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 298 306 - CA_Lyso_37 OG_Lyso_38 1 0.000000e+00 2.095882e-05 ; 0.407487 -2.095882e-05 4.716718e-02 6.643302e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 298 307 - CA_Lyso_37 C_Lyso_38 1 0.000000e+00 1.460341e-05 ; 0.395401 -1.460341e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 298 308 - CA_Lyso_37 O_Lyso_38 1 0.000000e+00 1.269206e-05 ; 0.390806 -1.269206e-05 7.542406e-01 6.743093e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 298 309 - CA_Lyso_37 N_Lyso_39 1 0.000000e+00 3.516718e-05 ; 0.425446 -3.516718e-05 4.657640e-01 4.709586e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 298 310 - CA_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.796746e-04 ; 0.505694 -2.796746e-04 2.692948e-01 4.579357e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 298 311 - CA_Lyso_37 CB_Lyso_39 1 0.000000e+00 4.398429e-05 ; 0.433452 -4.398429e-05 2.844750e-05 1.457342e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 298 312 - CA_Lyso_37 CG_Lyso_39 1 0.000000e+00 8.218302e-05 ; 0.456631 -8.218302e-05 1.408375e-04 2.036859e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 298 313 - CA_Lyso_37 CA_Lyso_41 1 0.000000e+00 1.117501e-04 ; 0.468476 -1.117501e-04 3.013000e-05 3.178987e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 298 327 - CA_Lyso_37 CB_Lyso_41 1 0.000000e+00 4.729359e-04 ; 0.528324 -4.729359e-04 9.066612e-03 3.433320e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 298 328 - CA_Lyso_37 CB_Lyso_42 1 0.000000e+00 5.102821e-05 ; 0.438851 -5.102821e-05 6.725000e-07 7.414675e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 298 333 - CB_Lyso_37 CA_Lyso_38 1 0.000000e+00 3.370262e-05 ; 0.423941 -3.370262e-05 9.999975e-01 9.999994e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 299 305 - CB_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.318889e-05 ; 0.392058 -1.318889e-05 7.055574e-01 4.160121e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 299 306 - CB_Lyso_37 OG_Lyso_38 1 0.000000e+00 2.460462e-06 ; 0.340867 -2.460462e-06 1.194573e-02 2.165740e-02 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 299 307 - CB_Lyso_37 C_Lyso_38 1 0.000000e+00 5.816655e-06 ; 0.366204 -5.816655e-06 1.291820e-03 6.842300e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 299 308 - CG_Lyso_37 O_Lyso_37 1 0.000000e+00 4.725255e-06 ; 0.359917 -4.725255e-06 9.937956e-01 9.957833e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 300 303 - CG_Lyso_37 N_Lyso_38 1 0.000000e+00 1.853817e-06 ; 0.332919 -1.853817e-06 9.998102e-01 9.939466e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 300 304 - CG_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.881409e-05 ; 0.403838 -1.881409e-05 9.581542e-01 6.671967e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 300 305 - CG_Lyso_37 CB_Lyso_38 1 5.957367e-03 7.113985e-05 ; 0.478090 1.247199e-01 2.603237e-01 2.302773e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 300 306 - CG_Lyso_37 OG_Lyso_38 1 0.000000e+00 3.221168e-06 ; 0.348606 -3.221168e-06 5.899687e-03 8.711990e-03 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 300 307 - CD_Lyso_37 O_Lyso_37 1 0.000000e+00 1.382000e-05 ; 0.393588 -1.382000e-05 9.319251e-01 9.887226e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 301 303 - CD_Lyso_37 N_Lyso_38 1 0.000000e+00 1.288897e-06 ; 0.322987 -1.288897e-06 9.999948e-01 9.881647e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 301 304 - CD_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.064190e-05 ; 0.385110 -1.064190e-05 9.985195e-01 5.459088e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 301 305 - CD_Lyso_37 CB_Lyso_38 1 7.650181e-03 9.658313e-05 ; 0.482545 1.514894e-01 5.505435e-01 2.893747e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 301 306 - CD_Lyso_37 OG_Lyso_38 1 0.000000e+00 5.070577e-07 ; 0.298828 -5.070577e-07 4.385932e-03 9.498392e-03 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 301 307 - CD_Lyso_37 CB_Lyso_41 1 0.000000e+00 1.235922e-05 ; 0.389941 -1.235922e-05 3.140650e-04 8.303875e-04 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 301 328 - C_Lyso_37 OG_Lyso_38 1 0.000000e+00 3.590551e-06 ; 0.351774 -3.590551e-06 2.435707e-01 7.906212e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 302 307 - C_Lyso_37 O_Lyso_38 1 0.000000e+00 3.271056e-06 ; 0.349052 -3.271056e-06 9.953293e-01 8.813719e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 302 309 - C_Lyso_37 N_Lyso_39 1 0.000000e+00 6.235668e-06 ; 0.368333 -6.235668e-06 9.893843e-01 9.560089e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 302 310 - C_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.373709e-05 ; 0.411736 -2.373709e-05 7.743536e-01 8.115152e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 302 311 - C_Lyso_37 CB_Lyso_39 1 0.000000e+00 4.248588e-06 ; 0.356742 -4.248588e-06 4.255662e-03 1.885242e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 302 312 - C_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.262338e-05 ; 0.390629 -1.262338e-05 1.310295e-03 2.358014e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 302 313 - C_Lyso_37 CD2_Lyso_39 1 0.000000e+00 5.591004e-06 ; 0.364998 -5.591004e-06 6.705750e-05 7.230333e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 302 315 - C_Lyso_37 CA_Lyso_41 1 0.000000e+00 1.546059e-05 ; 0.397285 -1.546059e-05 5.341175e-04 1.809415e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 302 327 - O_Lyso_37 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 303 - O_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.481987e-06 ; 0.326766 -1.481987e-06 1.000000e+00 9.999490e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 303 306 - O_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.469484e-06 ; 0.326536 -1.469484e-06 2.149634e-02 1.658080e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 303 307 - O_Lyso_37 C_Lyso_38 1 0.000000e+00 9.343262e-07 ; 0.314443 -9.343262e-07 9.995818e-01 9.908304e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 303 308 - O_Lyso_37 O_Lyso_38 1 0.000000e+00 5.822965e-06 ; 0.366237 -5.822965e-06 9.288043e-01 9.067842e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 303 309 - O_Lyso_37 N_Lyso_39 1 0.000000e+00 7.920593e-07 ; 0.310144 -7.920593e-07 7.671262e-01 6.896834e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 303 310 - O_Lyso_37 CA_Lyso_39 1 0.000000e+00 6.605020e-06 ; 0.370103 -6.605020e-06 6.480408e-01 5.196469e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 303 311 - O_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.407399e-05 ; 0.394186 -1.407399e-05 9.441914e-02 1.767897e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 303 312 - O_Lyso_37 CG_Lyso_39 1 0.000000e+00 5.966526e-05 ; 0.444608 -5.966526e-05 5.601575e-03 2.446124e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 303 313 - O_Lyso_37 CD2_Lyso_39 1 0.000000e+00 2.643552e-06 ; 0.342912 -2.643552e-06 3.676075e-04 1.054485e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 303 315 - O_Lyso_37 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 317 - O_Lyso_37 OD1_Lyso_40 1 0.000000e+00 1.069927e-05 ; 0.385283 -1.069927e-05 2.292530e-03 2.025787e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 303 322 - O_Lyso_37 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 325 - O_Lyso_37 N_Lyso_41 1 0.000000e+00 7.559071e-07 ; 0.308939 -7.559071e-07 3.003750e-05 5.307700e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 303 326 - O_Lyso_37 CA_Lyso_41 1 0.000000e+00 4.330086e-06 ; 0.357307 -4.330086e-06 1.824892e-03 2.417210e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 303 327 - O_Lyso_37 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 330 - O_Lyso_37 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 335 - O_Lyso_37 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 344 - O_Lyso_37 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 350 - O_Lyso_37 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 356 - O_Lyso_37 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 357 - O_Lyso_37 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 359 - O_Lyso_37 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 367 - O_Lyso_37 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 372 - O_Lyso_37 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 373 - O_Lyso_37 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 375 - O_Lyso_37 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 384 - O_Lyso_37 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 389 - O_Lyso_37 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 397 - O_Lyso_37 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 401 - O_Lyso_37 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 412 - O_Lyso_37 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 417 - O_Lyso_37 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 420 - O_Lyso_37 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 427 - O_Lyso_37 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 432 - O_Lyso_37 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 435 - O_Lyso_37 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 439 - O_Lyso_37 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 446 - O_Lyso_37 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 454 - O_Lyso_37 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 461 - O_Lyso_37 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 470 - O_Lyso_37 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 475 - O_Lyso_37 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 476 - O_Lyso_37 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 478 - O_Lyso_37 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 484 - O_Lyso_37 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 485 - O_Lyso_37 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 487 - O_Lyso_37 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 492 - O_Lyso_37 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 498 - O_Lyso_37 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 499 - O_Lyso_37 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 501 - O_Lyso_37 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 510 - O_Lyso_37 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 518 - O_Lyso_37 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 529 - O_Lyso_37 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 534 - O_Lyso_37 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 537 - O_Lyso_37 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 543 - O_Lyso_37 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 546 - O_Lyso_37 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 551 - O_Lyso_37 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 552 - O_Lyso_37 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 554 - O_Lyso_37 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 561 - O_Lyso_37 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 566 - O_Lyso_37 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 567 - O_Lyso_37 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 569 - O_Lyso_37 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 574 - O_Lyso_37 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 579 - O_Lyso_37 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 586 - O_Lyso_37 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 597 - O_Lyso_37 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 601 - O_Lyso_37 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 609 - O_Lyso_37 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 617 - O_Lyso_37 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 628 - O_Lyso_37 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 633 - O_Lyso_37 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 636 - O_Lyso_37 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 641 - O_Lyso_37 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 650 - O_Lyso_37 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 658 - O_Lyso_37 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 667 - O_Lyso_37 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 674 - O_Lyso_37 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 681 - O_Lyso_37 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 693 - O_Lyso_37 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 698 - O_Lyso_37 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 699 - O_Lyso_37 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 701 - O_Lyso_37 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 707 - O_Lyso_37 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 715 - O_Lyso_37 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 720 - O_Lyso_37 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 721 - O_Lyso_37 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 723 - O_Lyso_37 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 728 - O_Lyso_37 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 735 - O_Lyso_37 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 746 - O_Lyso_37 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 757 - O_Lyso_37 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 762 - O_Lyso_37 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 767 - O_Lyso_37 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 772 - O_Lyso_37 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 780 - O_Lyso_37 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 785 - O_Lyso_37 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 788 - O_Lyso_37 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 796 - O_Lyso_37 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 803 - O_Lyso_37 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 814 - O_Lyso_37 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 820 - O_Lyso_37 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 823 - O_Lyso_37 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 831 - O_Lyso_37 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 835 - O_Lyso_37 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 841 - O_Lyso_37 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 842 - O_Lyso_37 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 844 - O_Lyso_37 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 851 - O_Lyso_37 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 855 - O_Lyso_37 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 862 - O_Lyso_37 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 867 - O_Lyso_37 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 871 - O_Lyso_37 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 882 - O_Lyso_37 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 889 - O_Lyso_37 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 894 - O_Lyso_37 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 897 - O_Lyso_37 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 903 - O_Lyso_37 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 911 - O_Lyso_37 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 922 - O_Lyso_37 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 930 - O_Lyso_37 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 938 - O_Lyso_37 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 944 - O_Lyso_37 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 947 - O_Lyso_37 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 953 - O_Lyso_37 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 956 - O_Lyso_37 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 965 - O_Lyso_37 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 976 - O_Lyso_37 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 990 - O_Lyso_37 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 995 - O_Lyso_37 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 996 - O_Lyso_37 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 998 - O_Lyso_37 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1004 - O_Lyso_37 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1005 - O_Lyso_37 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1007 - O_Lyso_37 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1012 - O_Lyso_37 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1017 - O_Lyso_37 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1024 - O_Lyso_37 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1029 - O_Lyso_37 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1032 - O_Lyso_37 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1040 - O_Lyso_37 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1045 - O_Lyso_37 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1054 - O_Lyso_37 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1060 - O_Lyso_37 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1071 - O_Lyso_37 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1085 - O_Lyso_37 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1097 - O_Lyso_37 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1102 - O_Lyso_37 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1105 - O_Lyso_37 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1111 - O_Lyso_37 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1114 - O_Lyso_37 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1121 - O_Lyso_37 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1128 - O_Lyso_37 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1133 - O_Lyso_37 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1136 - O_Lyso_37 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1147 - O_Lyso_37 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1152 - O_Lyso_37 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1161 - O_Lyso_37 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1172 - O_Lyso_37 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1179 - O_Lyso_37 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1187 - O_Lyso_37 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1194 - O_Lyso_37 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1201 - O_Lyso_37 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1206 - O_Lyso_37 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1217 - O_Lyso_37 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1224 - O_Lyso_37 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1228 - O_Lyso_37 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1235 - O_Lyso_37 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1249 - O_Lyso_37 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1254 - O_Lyso_37 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1255 - O_Lyso_37 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1257 - O_Lyso_37 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1262 - O_Lyso_37 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 303 1274 - O_Lyso_37 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1283 - O_Lyso_37 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 303 1284 - N_Lyso_38 CA_Lyso_39 1 0.000000e+00 1.892949e-05 ; 0.404044 -1.892949e-05 1.000000e+00 9.999700e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 304 311 - N_Lyso_38 CB_Lyso_39 1 0.000000e+00 5.583064e-06 ; 0.364955 -5.583064e-06 1.699500e-05 2.329495e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 304 312 - N_Lyso_38 CG_Lyso_39 1 0.000000e+00 1.242574e-05 ; 0.390116 -1.242574e-05 8.882500e-06 1.995192e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 304 313 - N_Lyso_38 CA_Lyso_41 1 7.024760e-03 7.884374e-05 ; 0.473176 1.564717e-01 2.819027e-02 2.302575e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 304 327 - N_Lyso_38 CB_Lyso_41 1 6.322287e-03 3.346588e-05 ; 0.417466 2.985974e-01 4.470484e-01 1.153510e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 304 328 - CA_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.200592e-05 ; 0.431793 -4.200592e-05 1.000000e+00 9.999909e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 305 312 - CA_Lyso_38 CG_Lyso_39 1 0.000000e+00 5.790616e-04 ; 0.537313 -5.790616e-04 9.823638e-01 9.975036e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 305 313 - CA_Lyso_38 CD1_Lyso_39 1 0.000000e+00 2.801012e-05 ; 0.417455 -2.801012e-05 4.125475e-04 2.114667e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 305 314 - CA_Lyso_38 CD2_Lyso_39 1 0.000000e+00 3.179045e-04 ; 0.511122 -3.179045e-04 5.250210e-03 4.903282e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 305 315 - CA_Lyso_38 C_Lyso_39 1 0.000000e+00 7.778534e-06 ; 0.375182 -7.778534e-06 1.000000e+00 9.999954e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 305 316 - CA_Lyso_38 O_Lyso_39 1 0.000000e+00 4.748073e-05 ; 0.436224 -4.748073e-05 1.095744e-01 6.703749e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 305 317 - CA_Lyso_38 N_Lyso_40 1 0.000000e+00 2.607777e-06 ; 0.342523 -2.607777e-06 1.000000e+00 5.085853e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 305 318 - CA_Lyso_38 CA_Lyso_40 1 0.000000e+00 1.662508e-05 ; 0.399696 -1.662508e-05 1.000000e+00 4.865030e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 305 319 - CA_Lyso_38 CB_Lyso_40 1 5.959740e-03 9.116413e-05 ; 0.498233 9.740264e-02 9.590999e-01 1.443100e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 305 320 - CA_Lyso_38 CG_Lyso_40 1 0.000000e+00 1.555912e-05 ; 0.397495 -1.555912e-05 4.140497e-02 5.018376e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 305 321 - CA_Lyso_38 OD1_Lyso_40 1 0.000000e+00 3.494216e-06 ; 0.350977 -3.494216e-06 3.981370e-02 4.554132e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 305 322 - CA_Lyso_38 ND2_Lyso_40 1 0.000000e+00 5.570941e-05 ; 0.442073 -5.570941e-05 1.559924e-02 6.399446e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 305 323 - CA_Lyso_38 C_Lyso_40 1 7.972131e-03 9.545487e-05 ; 0.478304 1.664527e-01 9.131586e-01 3.587977e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 305 324 - CA_Lyso_38 N_Lyso_41 1 4.028660e-03 1.641672e-05 ; 0.399657 2.471582e-01 9.977102e-01 8.161085e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 305 326 - CA_Lyso_38 CA_Lyso_41 1 6.425404e-03 5.902370e-05 ; 0.457637 1.748697e-01 9.996590e-01 3.334829e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 305 327 - CA_Lyso_38 CB_Lyso_41 1 3.095926e-03 1.333337e-05 ; 0.403359 1.797136e-01 9.992257e-01 3.033738e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 305 328 - CA_Lyso_38 C_Lyso_41 1 1.374832e-02 2.086504e-04 ; 0.497579 2.264748e-01 1.646740e-01 2.013912e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 305 329 - CA_Lyso_38 N_Lyso_42 1 1.296911e-02 1.353663e-04 ; 0.467484 3.106347e-01 5.649491e-01 3.825000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 305 331 - CA_Lyso_38 CA_Lyso_42 1 3.423074e-02 1.083049e-03 ; 0.562391 2.704732e-01 5.464193e-01 2.840362e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 305 332 - CA_Lyso_38 CB_Lyso_42 1 1.853064e-02 3.607482e-04 ; 0.518663 2.379670e-01 2.254419e-01 2.204945e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 305 333 - CB_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.382446e-05 ; 0.424068 -3.382446e-05 9.999994e-01 9.999989e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 306 311 - CB_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.495448e-05 ; 0.434241 -4.495448e-05 4.181911e-01 5.735625e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 306 312 - CB_Lyso_38 CG_Lyso_39 1 0.000000e+00 3.420538e-05 ; 0.424464 -3.420538e-05 9.807750e-04 3.234786e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 306 313 - CB_Lyso_38 C_Lyso_39 1 0.000000e+00 5.187476e-06 ; 0.362727 -5.187476e-06 9.979987e-01 5.891291e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 306 316 - CB_Lyso_38 N_Lyso_40 1 1.172834e-03 3.350685e-06 ; 0.376689 1.026313e-01 9.989641e-01 1.357771e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 306 318 - CB_Lyso_38 CA_Lyso_40 1 2.454642e-03 1.697730e-05 ; 0.436496 8.872532e-02 9.996716e-01 1.780615e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 306 319 - CB_Lyso_38 CB_Lyso_40 1 3.233873e-03 2.127146e-05 ; 0.432858 1.229104e-01 9.847147e-01 9.022559e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 306 320 - CB_Lyso_38 CG_Lyso_40 1 0.000000e+00 3.172632e-06 ; 0.348165 -3.172632e-06 7.007113e-02 4.542642e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 306 321 - CB_Lyso_38 OD1_Lyso_40 1 0.000000e+00 1.534056e-06 ; 0.327708 -1.534056e-06 4.626885e-02 4.301831e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 306 322 - CB_Lyso_38 ND2_Lyso_40 1 0.000000e+00 7.525660e-06 ; 0.374150 -7.525660e-06 5.155138e-02 5.499357e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 306 323 - CB_Lyso_38 C_Lyso_40 1 4.243587e-03 2.770243e-05 ; 0.432312 1.625131e-01 9.439380e-01 4.004208e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 306 324 - CB_Lyso_38 N_Lyso_41 1 1.564402e-03 2.498328e-06 ; 0.341888 2.448992e-01 9.901047e-01 8.462562e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 306 326 - CB_Lyso_38 CA_Lyso_41 1 2.715308e-03 1.095225e-05 ; 0.398977 1.682965e-01 9.943574e-01 3.769421e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 306 327 - CB_Lyso_38 CB_Lyso_41 1 9.365754e-04 1.242017e-06 ; 0.331460 1.765623e-01 9.946358e-01 3.210642e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 306 328 - CB_Lyso_38 C_Lyso_41 1 7.513805e-03 7.849151e-05 ; 0.467549 1.798197e-01 1.514769e-01 4.589500e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 306 329 - CB_Lyso_38 N_Lyso_42 1 5.288816e-03 4.189537e-05 ; 0.446479 1.669133e-01 3.453653e-02 1.262110e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 306 331 - CB_Lyso_38 CA_Lyso_42 1 0.000000e+00 1.383897e-05 ; 0.393633 -1.383897e-05 1.707332e-03 6.104880e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 306 332 - CB_Lyso_38 CB_Lyso_42 1 0.000000e+00 2.217834e-05 ; 0.409412 -2.217834e-05 1.097500e-05 4.977812e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 306 333 - OG_Lyso_38 O_Lyso_38 1 0.000000e+00 1.638138e-06 ; 0.329505 -1.638138e-06 9.800629e-01 6.525149e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 307 309 - OG_Lyso_38 N_Lyso_39 1 0.000000e+00 1.406729e-06 ; 0.325350 -1.406729e-06 9.830815e-01 6.716935e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 307 310 - OG_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.937750e-06 ; 0.354490 -3.937750e-06 9.738162e-01 4.760424e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 307 311 - OG_Lyso_38 CB_Lyso_39 1 0.000000e+00 1.438781e-05 ; 0.394911 -1.438781e-05 4.123091e-02 6.570225e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 307 312 - OG_Lyso_38 C_Lyso_39 1 8.550753e-04 1.726154e-06 ; 0.355505 1.058935e-01 9.308030e-01 1.187367e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 307 316 - OG_Lyso_38 O_Lyso_39 1 0.000000e+00 9.466644e-07 ; 0.314787 -9.466644e-07 3.757500e-06 8.941936e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 307 317 - OG_Lyso_38 N_Lyso_40 1 3.039369e-04 1.395058e-07 ; 0.277738 1.655445e-01 9.647462e-01 3.858213e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 307 318 - OG_Lyso_38 CA_Lyso_40 1 6.975163e-04 8.185101e-07 ; 0.324772 1.486020e-01 9.724980e-01 5.406817e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 307 319 - OG_Lyso_38 CB_Lyso_40 1 6.236491e-04 5.788007e-07 ; 0.312319 1.679931e-01 9.676400e-01 3.689845e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 307 320 - OG_Lyso_38 CG_Lyso_40 1 5.544621e-04 5.333818e-07 ; 0.314191 1.440939e-01 3.224598e-01 1.957039e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 307 321 - OG_Lyso_38 OD1_Lyso_40 1 0.000000e+00 3.345180e-07 ; 0.288648 -3.345180e-07 5.698282e-02 2.275860e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 307 322 - OG_Lyso_38 ND2_Lyso_40 1 0.000000e+00 8.226691e-07 ; 0.311125 -8.226691e-07 9.955978e-02 2.615029e-02 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 307 323 - OG_Lyso_38 C_Lyso_40 1 1.147876e-03 1.578153e-06 ; 0.333459 2.087281e-01 9.417419e-01 1.626368e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 307 324 - OG_Lyso_38 O_Lyso_40 1 0.000000e+00 1.586683e-06 ; 0.328630 -1.586683e-06 1.550000e-06 2.313952e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 307 325 - OG_Lyso_38 N_Lyso_41 1 3.333148e-04 9.983316e-08 ; 0.258664 2.782111e-01 9.624508e-01 4.304075e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 307 326 - OG_Lyso_38 CA_Lyso_41 1 1.441489e-03 2.497116e-06 ; 0.346554 2.080290e-01 9.586768e-01 1.678274e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 307 327 - OG_Lyso_38 CB_Lyso_41 1 7.041868e-04 5.936248e-07 ; 0.307353 2.088352e-01 9.519764e-01 1.640621e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 307 328 - OG_Lyso_38 N_Lyso_42 1 0.000000e+00 8.997712e-07 ; 0.313457 -8.997712e-07 1.264500e-04 3.107800e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 307 331 - C_Lyso_38 CG_Lyso_39 1 0.000000e+00 1.582337e-04 ; 0.482253 -1.582337e-04 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 308 313 - C_Lyso_38 CD1_Lyso_39 1 0.000000e+00 5.709650e-05 ; 0.442980 -5.709650e-05 2.388341e-01 4.566939e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 308 314 - C_Lyso_38 CD2_Lyso_39 1 0.000000e+00 5.741562e-05 ; 0.443186 -5.741562e-05 2.790062e-02 6.318920e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 308 315 - C_Lyso_38 O_Lyso_39 1 0.000000e+00 5.010210e-06 ; 0.361677 -5.010210e-06 9.999940e-01 9.161456e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 308 317 - C_Lyso_38 N_Lyso_40 1 0.000000e+00 9.481772e-07 ; 0.314829 -9.481772e-07 1.000000e+00 9.645406e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 308 318 - C_Lyso_38 CA_Lyso_40 1 0.000000e+00 3.904563e-06 ; 0.354240 -3.904563e-06 9.999984e-01 8.095648e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 308 319 - C_Lyso_38 CB_Lyso_40 1 0.000000e+00 1.123670e-05 ; 0.386859 -1.123670e-05 7.470595e-01 2.099568e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 308 320 - C_Lyso_38 CG_Lyso_40 1 0.000000e+00 8.004506e-06 ; 0.376078 -8.004506e-06 2.192099e-02 6.132120e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 308 321 - C_Lyso_38 OD1_Lyso_40 1 0.000000e+00 8.486396e-07 ; 0.311932 -8.486396e-07 2.960589e-02 5.597004e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 308 322 - C_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.149239e-06 ; 0.337047 -2.149239e-06 1.969687e-03 7.217844e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 308 323 - C_Lyso_38 C_Lyso_40 1 2.680347e-03 1.176781e-05 ; 0.404654 1.526254e-01 9.906847e-01 5.093437e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 308 324 - C_Lyso_38 N_Lyso_41 1 1.341735e-03 1.982061e-06 ; 0.337475 2.270681e-01 9.999454e-01 1.208874e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 308 326 - C_Lyso_38 CA_Lyso_41 1 3.418450e-03 1.446885e-05 ; 0.402193 2.019130e-01 9.999510e-01 1.971600e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 308 327 - C_Lyso_38 CB_Lyso_41 1 2.645636e-03 8.236559e-06 ; 0.382122 2.124489e-01 9.991019e-01 1.604996e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 308 328 - C_Lyso_38 C_Lyso_41 1 7.742553e-03 4.758761e-05 ; 0.427991 3.149304e-01 6.141667e-01 4.694600e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 308 329 - C_Lyso_38 N_Lyso_42 1 3.535080e-03 9.221127e-06 ; 0.371020 3.388087e-01 9.771005e-01 8.589500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 308 331 - C_Lyso_38 CA_Lyso_42 1 1.227715e-02 1.114304e-04 ; 0.456721 3.381674e-01 9.649917e-01 9.595425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 308 332 - C_Lyso_38 CB_Lyso_42 1 6.793941e-03 3.434117e-05 ; 0.414269 3.360226e-01 9.255727e-01 1.246317e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 308 333 - O_Lyso_38 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 309 - O_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999956e-01 9.998915e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 309 312 - O_Lyso_38 CG_Lyso_39 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.498062e-01 8.841571e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 309 313 - O_Lyso_38 CD1_Lyso_39 1 0.000000e+00 3.386173e-06 ; 0.350060 -3.386173e-06 1.313935e-03 2.428266e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 309 314 - O_Lyso_38 CD2_Lyso_39 1 0.000000e+00 2.613937e-06 ; 0.342590 -2.613937e-06 2.531392e-03 3.333965e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 309 315 - O_Lyso_38 C_Lyso_39 1 0.000000e+00 7.315100e-07 ; 0.308095 -7.315100e-07 1.000000e+00 9.853556e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 309 316 - O_Lyso_38 O_Lyso_39 1 0.000000e+00 4.077406e-06 ; 0.355521 -4.077406e-06 1.000000e+00 8.974854e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 309 317 - O_Lyso_38 N_Lyso_40 1 0.000000e+00 1.429986e-06 ; 0.325795 -1.429986e-06 9.998278e-01 6.689565e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 309 318 - O_Lyso_38 CA_Lyso_40 1 0.000000e+00 4.315709e-06 ; 0.357208 -4.315709e-06 9.990799e-01 5.177224e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 309 319 - O_Lyso_38 CB_Lyso_40 1 0.000000e+00 2.431596e-05 ; 0.412564 -2.431596e-05 1.481072e-02 1.940937e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 309 320 - O_Lyso_38 CG_Lyso_40 1 0.000000e+00 9.813244e-06 ; 0.382517 -9.813244e-06 5.813987e-03 1.050930e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 309 321 - O_Lyso_38 OD1_Lyso_40 1 0.000000e+00 2.360068e-06 ; 0.339686 -2.360068e-06 3.227502e-02 2.328394e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 309 322 - O_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.746288e-06 ; 0.344003 -2.746288e-06 3.752000e-04 9.944698e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 309 323 - O_Lyso_38 C_Lyso_40 1 1.557557e-03 3.472668e-06 ; 0.361440 1.746484e-01 9.210725e-01 3.085915e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 309 324 - O_Lyso_38 O_Lyso_40 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.808357e-01 1.053079e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 309 325 - O_Lyso_38 N_Lyso_41 1 3.956796e-04 1.842916e-07 ; 0.278416 2.123840e-01 9.998518e-01 1.608230e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 309 326 - O_Lyso_38 CA_Lyso_41 1 8.798899e-04 9.979358e-07 ; 0.322933 1.939519e-01 1.000000e+00 2.301823e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 309 327 - O_Lyso_38 CB_Lyso_41 1 6.547928e-04 5.374036e-07 ; 0.305985 1.994561e-01 9.999056e-01 2.067988e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 309 328 - O_Lyso_38 C_Lyso_41 1 1.808308e-03 2.598725e-06 ; 0.335929 3.145750e-01 9.946487e-01 2.193192e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 309 329 - O_Lyso_38 O_Lyso_41 1 5.062198e-03 3.406103e-05 ; 0.434497 1.880878e-01 4.128172e-01 1.065007e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 309 330 - O_Lyso_38 N_Lyso_42 1 4.652873e-04 1.592020e-07 ; 0.264467 3.399647e-01 9.993130e-01 3.718800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 309 331 - O_Lyso_38 CA_Lyso_42 1 2.597103e-03 5.136589e-06 ; 0.354294 3.282794e-01 9.961319e-01 1.682637e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 309 332 - O_Lyso_38 CB_Lyso_42 1 1.399916e-03 1.481290e-06 ; 0.319220 3.307531e-01 9.882578e-01 1.590937e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 309 333 - O_Lyso_38 C_Lyso_42 1 0.000000e+00 1.907823e-06 ; 0.333717 -1.907823e-06 2.375000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 309 334 - O_Lyso_38 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 335 - O_Lyso_38 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 344 - O_Lyso_38 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 350 - O_Lyso_38 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 356 - O_Lyso_38 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 357 - O_Lyso_38 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 359 - O_Lyso_38 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 367 - O_Lyso_38 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 372 - O_Lyso_38 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 373 - O_Lyso_38 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 375 - O_Lyso_38 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 384 - O_Lyso_38 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 389 - O_Lyso_38 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 397 - O_Lyso_38 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 401 - O_Lyso_38 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 412 - O_Lyso_38 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 417 - O_Lyso_38 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 420 - O_Lyso_38 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 427 - O_Lyso_38 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 432 - O_Lyso_38 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 435 - O_Lyso_38 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 439 - O_Lyso_38 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 446 - O_Lyso_38 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 454 - O_Lyso_38 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 461 - O_Lyso_38 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 470 - O_Lyso_38 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 475 - O_Lyso_38 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 476 - O_Lyso_38 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 478 - O_Lyso_38 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 484 - O_Lyso_38 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 485 - O_Lyso_38 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 487 - O_Lyso_38 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 492 - O_Lyso_38 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 498 - O_Lyso_38 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 499 - O_Lyso_38 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 501 - O_Lyso_38 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 510 - O_Lyso_38 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 518 - O_Lyso_38 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 529 - O_Lyso_38 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 534 - O_Lyso_38 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 537 - O_Lyso_38 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 543 - O_Lyso_38 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 546 - O_Lyso_38 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 551 - O_Lyso_38 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 552 - O_Lyso_38 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 554 - O_Lyso_38 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 561 - O_Lyso_38 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 566 - O_Lyso_38 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 567 - O_Lyso_38 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 569 - O_Lyso_38 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 574 - O_Lyso_38 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 579 - O_Lyso_38 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 586 - O_Lyso_38 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 597 - O_Lyso_38 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 601 - O_Lyso_38 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 609 - O_Lyso_38 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 617 - O_Lyso_38 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 628 - O_Lyso_38 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 633 - O_Lyso_38 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 636 - O_Lyso_38 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 641 - O_Lyso_38 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 650 - O_Lyso_38 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 658 - O_Lyso_38 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 667 - O_Lyso_38 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 674 - O_Lyso_38 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 681 - O_Lyso_38 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 693 - O_Lyso_38 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 698 - O_Lyso_38 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 699 - O_Lyso_38 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 701 - O_Lyso_38 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 707 - O_Lyso_38 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 715 - O_Lyso_38 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 720 - O_Lyso_38 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 721 - O_Lyso_38 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 723 - O_Lyso_38 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 728 - O_Lyso_38 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 735 - O_Lyso_38 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 746 - O_Lyso_38 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 757 - O_Lyso_38 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 762 - O_Lyso_38 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 767 - O_Lyso_38 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 772 - O_Lyso_38 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 780 - O_Lyso_38 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 785 - O_Lyso_38 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 788 - O_Lyso_38 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 796 - O_Lyso_38 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 803 - O_Lyso_38 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 814 - O_Lyso_38 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 820 - O_Lyso_38 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 823 - O_Lyso_38 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 831 - O_Lyso_38 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 835 - O_Lyso_38 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 841 - O_Lyso_38 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 842 - O_Lyso_38 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 844 - O_Lyso_38 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 851 - O_Lyso_38 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 855 - O_Lyso_38 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 862 - O_Lyso_38 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 867 - O_Lyso_38 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 871 - O_Lyso_38 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 882 - O_Lyso_38 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 889 - O_Lyso_38 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 894 - O_Lyso_38 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 897 - O_Lyso_38 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 903 - O_Lyso_38 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 911 - O_Lyso_38 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 922 - O_Lyso_38 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 930 - O_Lyso_38 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 938 - O_Lyso_38 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 944 - O_Lyso_38 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 947 - O_Lyso_38 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 953 - O_Lyso_38 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 956 - O_Lyso_38 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 965 - O_Lyso_38 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 976 - O_Lyso_38 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 990 - O_Lyso_38 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 995 - O_Lyso_38 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 996 - O_Lyso_38 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 998 - O_Lyso_38 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1004 - O_Lyso_38 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1005 - O_Lyso_38 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1007 - O_Lyso_38 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1012 - O_Lyso_38 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1017 - O_Lyso_38 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1024 - O_Lyso_38 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1029 - O_Lyso_38 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1032 - O_Lyso_38 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1040 - O_Lyso_38 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1045 - O_Lyso_38 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1054 - O_Lyso_38 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1060 - O_Lyso_38 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1071 - O_Lyso_38 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1085 - O_Lyso_38 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1097 - O_Lyso_38 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1102 - O_Lyso_38 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1105 - O_Lyso_38 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1111 - O_Lyso_38 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1114 - O_Lyso_38 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1121 - O_Lyso_38 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1128 - O_Lyso_38 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1133 - O_Lyso_38 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1136 - O_Lyso_38 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1147 - O_Lyso_38 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1152 - O_Lyso_38 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1161 - O_Lyso_38 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1172 - O_Lyso_38 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1179 - O_Lyso_38 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1187 - O_Lyso_38 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1194 - O_Lyso_38 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1201 - O_Lyso_38 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1206 - O_Lyso_38 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1217 - O_Lyso_38 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1224 - O_Lyso_38 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1228 - O_Lyso_38 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1235 - O_Lyso_38 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1249 - O_Lyso_38 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1254 - O_Lyso_38 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1255 - O_Lyso_38 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1257 - O_Lyso_38 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1262 - O_Lyso_38 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 309 1274 - O_Lyso_38 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1283 - O_Lyso_38 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 309 1284 - N_Lyso_39 CD1_Lyso_39 1 0.000000e+00 4.201041e-05 ; 0.431797 -4.201041e-05 9.995306e-01 9.951292e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 310 314 - N_Lyso_39 CD2_Lyso_39 1 0.000000e+00 4.633526e-05 ; 0.435337 -4.633526e-05 6.548179e-01 8.765958e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 310 315 - N_Lyso_39 CA_Lyso_40 1 0.000000e+00 3.944199e-06 ; 0.354538 -3.944199e-06 9.999970e-01 9.999230e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 310 319 - N_Lyso_39 CB_Lyso_40 1 0.000000e+00 5.146663e-06 ; 0.362488 -5.146663e-06 6.673154e-01 2.359650e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 310 320 - N_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.373786e-05 ; 0.393393 -1.373786e-05 5.423960e-03 3.164753e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 310 321 - N_Lyso_39 OD1_Lyso_40 1 0.000000e+00 3.488821e-06 ; 0.350932 -3.488821e-06 1.477535e-02 2.933060e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 310 322 - N_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.077851e-06 ; 0.318210 -1.077851e-06 1.020267e-03 3.487160e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 310 323 - N_Lyso_39 C_Lyso_40 1 2.104358e-03 1.043249e-05 ; 0.412932 1.061185e-01 4.278215e-01 5.433619e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 310 324 - N_Lyso_39 N_Lyso_41 1 3.024775e-03 9.533302e-06 ; 0.382906 2.399290e-01 7.652504e-01 7.204398e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 310 326 - N_Lyso_39 CA_Lyso_41 1 1.070647e-02 1.112014e-04 ; 0.467101 2.577047e-01 6.853184e-01 4.566367e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 310 327 - N_Lyso_39 CB_Lyso_41 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 7.904737e-03 2.168642e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 310 328 - N_Lyso_39 N_Lyso_42 1 2.600144e-03 1.017360e-05 ; 0.396960 1.661346e-01 3.401753e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 310 331 - N_Lyso_39 CA_Lyso_42 1 1.154422e-02 1.297533e-04 ; 0.473288 2.567738e-01 1.982225e-01 4.992475e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 310 332 - N_Lyso_39 CB_Lyso_42 1 6.957349e-03 4.013287e-05 ; 0.423490 3.015278e-01 4.732614e-01 6.759650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 310 333 - CA_Lyso_39 CB_Lyso_40 1 0.000000e+00 5.568611e-05 ; 0.442058 -5.568611e-05 9.999956e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 311 320 - CA_Lyso_39 CG_Lyso_40 1 0.000000e+00 3.279678e-05 ; 0.422979 -3.279678e-05 6.871742e-01 6.323077e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 311 321 - CA_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.273140e-05 ; 0.390907 -1.273140e-05 3.254839e-01 3.310297e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 311 322 - CA_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.000837e-04 ; 0.464191 -1.000837e-04 4.283177e-02 3.496065e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 311 323 - CA_Lyso_39 C_Lyso_40 1 0.000000e+00 8.720512e-06 ; 0.378773 -8.720512e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 311 324 - CA_Lyso_39 O_Lyso_40 1 0.000000e+00 4.281904e-05 ; 0.432484 -4.281904e-05 1.321979e-01 6.818989e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 311 325 - CA_Lyso_39 N_Lyso_41 1 0.000000e+00 3.403114e-06 ; 0.350206 -3.403114e-06 1.000000e+00 4.836806e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 311 326 - CA_Lyso_39 CA_Lyso_41 1 0.000000e+00 2.016966e-05 ; 0.406186 -2.016966e-05 1.000000e+00 4.655200e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 311 327 - CA_Lyso_39 CB_Lyso_41 1 7.302321e-03 1.345071e-04 ; 0.513902 9.910984e-02 7.253238e-01 1.055716e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 311 328 - CA_Lyso_39 C_Lyso_41 1 9.150152e-03 1.074334e-04 ; 0.476744 1.948306e-01 9.578345e-01 2.167414e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 311 329 - CA_Lyso_39 N_Lyso_42 1 4.169604e-03 1.524885e-05 ; 0.392516 2.850312e-01 1.000000e+00 3.916562e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 311 331 - CA_Lyso_39 CA_Lyso_42 1 6.436326e-03 4.576817e-05 ; 0.438518 2.262833e-01 9.999974e-01 1.227528e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 311 332 - CA_Lyso_39 CB_Lyso_42 1 2.443000e-03 6.719136e-06 ; 0.374310 2.220616e-01 1.000000e+00 1.332555e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 311 333 - CA_Lyso_39 C_Lyso_42 1 1.727081e-02 2.309514e-04 ; 0.487193 3.228827e-01 7.168759e-01 5.839075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 311 334 - CA_Lyso_39 N_Lyso_43 1 1.118344e-02 9.234641e-05 ; 0.449580 3.385875e-01 9.729076e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 311 336 - CA_Lyso_39 CA_Lyso_43 1 3.487973e-02 8.971307e-04 ; 0.543309 3.390242e-01 9.812032e-01 7.757750e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 311 337 - CA_Lyso_39 CB_Lyso_43 1 2.419598e-02 4.341970e-04 ; 0.511671 3.370852e-01 9.448973e-01 1.298275e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 311 338 - CA_Lyso_39 CG_Lyso_43 1 1.651777e-02 2.008936e-04 ; 0.479552 3.395290e-01 9.908827e-01 3.312500e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 311 339 - CA_Lyso_39 CD_Lyso_43 1 1.835699e-02 2.514147e-04 ; 0.489138 3.350830e-01 9.088158e-01 4.913100e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 311 340 - CA_Lyso_39 CE_Lyso_43 1 1.567776e-02 1.897058e-04 ; 0.479144 3.239124e-01 7.313742e-01 1.134527e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 311 341 - CA_Lyso_39 NZ_Lyso_43 1 9.476754e-03 1.174929e-04 ; 0.481089 1.910943e-01 5.526983e-02 9.989000e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 311 342 - CB_Lyso_39 CA_Lyso_40 1 0.000000e+00 3.298163e-05 ; 0.423178 -3.298163e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 312 319 - CB_Lyso_39 CB_Lyso_40 1 0.000000e+00 2.777121e-05 ; 0.417157 -2.777121e-05 8.628950e-01 5.289163e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 312 320 - CB_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.979231e-05 ; 0.405547 -1.979231e-05 1.131585e-01 9.488126e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 312 321 - CB_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.068145e-05 ; 0.385229 -1.068145e-05 1.186613e-01 5.778576e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 312 322 - CB_Lyso_39 ND2_Lyso_40 1 0.000000e+00 7.640897e-05 ; 0.453867 -7.640897e-05 1.415089e-02 5.709772e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 312 323 - CB_Lyso_39 C_Lyso_40 1 0.000000e+00 1.033859e-04 ; 0.465449 -1.033859e-04 1.815852e-02 5.304033e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 312 324 - CB_Lyso_39 N_Lyso_42 1 0.000000e+00 8.507363e-06 ; 0.377992 -8.507363e-06 4.675000e-07 2.775815e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 312 331 - CB_Lyso_39 CA_Lyso_42 1 1.403450e-02 3.227461e-04 ; 0.533266 1.525713e-01 2.831492e-01 1.457294e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 312 332 - CB_Lyso_39 CB_Lyso_42 1 8.503923e-03 9.064128e-05 ; 0.469121 1.994586e-01 7.249054e-01 1.499165e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 312 333 - CB_Lyso_39 CA_Lyso_43 1 0.000000e+00 4.313463e-05 ; 0.432748 -4.313463e-05 1.279175e-04 4.631825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 312 337 - CB_Lyso_39 CB_Lyso_43 1 5.003392e-03 8.255773e-05 ; 0.504563 7.580734e-02 5.873367e-03 5.755350e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 312 338 - CB_Lyso_39 CG_Lyso_43 1 1.669577e-02 2.158106e-04 ; 0.484445 3.229091e-01 7.172443e-01 5.000000e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 312 339 - CB_Lyso_39 CD_Lyso_43 1 1.347932e-02 1.397820e-04 ; 0.466979 3.249564e-01 7.463734e-01 5.389950e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 312 340 - CB_Lyso_39 CE_Lyso_43 1 8.770919e-03 6.508660e-05 ; 0.441646 2.954872e-01 7.769414e-01 2.483090e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 312 341 - CB_Lyso_39 NZ_Lyso_43 1 7.397518e-03 5.258774e-05 ; 0.438497 2.601522e-01 2.116820e-01 1.140335e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 312 342 - CG_Lyso_39 O_Lyso_39 1 0.000000e+00 1.716040e-06 ; 0.330784 -1.716040e-06 1.000000e+00 9.997718e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 313 317 - CG_Lyso_39 N_Lyso_40 1 0.000000e+00 1.344576e-05 ; 0.392689 -1.344576e-05 1.000000e+00 9.999975e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 313 318 - CG_Lyso_39 CA_Lyso_40 1 0.000000e+00 5.010939e-05 ; 0.438187 -5.010939e-05 9.999845e-01 9.907265e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 313 319 - CG_Lyso_39 CB_Lyso_40 1 0.000000e+00 8.175036e-05 ; 0.456430 -8.175036e-05 3.364836e-01 2.059287e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 320 - CG_Lyso_39 CG_Lyso_40 1 0.000000e+00 5.499915e-05 ; 0.441601 -5.499915e-05 6.345321e-02 3.324599e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 313 321 - CG_Lyso_39 OD1_Lyso_40 1 1.920389e-03 1.063614e-05 ; 0.420629 8.668310e-02 1.414663e-01 2.621877e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 313 322 - CG_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.028169e-04 ; 0.465235 -1.028169e-04 7.591772e-03 3.171086e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 313 323 - CG_Lyso_39 C_Lyso_40 1 0.000000e+00 1.051439e-05 ; 0.384723 -1.051439e-05 5.037360e-03 2.257016e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 313 324 - CG_Lyso_39 N_Lyso_42 1 0.000000e+00 1.337054e-05 ; 0.392506 -1.337054e-05 1.826750e-05 2.873997e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 313 331 - CG_Lyso_39 CA_Lyso_42 1 2.119939e-02 5.887937e-04 ; 0.550309 1.908198e-01 7.901751e-01 1.933062e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 313 332 - CG_Lyso_39 CB_Lyso_42 1 9.339571e-03 1.055775e-04 ; 0.473741 2.065487e-01 9.416004e-01 1.696516e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 313 333 - CG_Lyso_39 C_Lyso_42 1 0.000000e+00 1.459171e-05 ; 0.395375 -1.459171e-05 6.519000e-04 1.422112e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 313 334 - CG_Lyso_39 N_Lyso_43 1 1.030934e-02 1.148748e-04 ; 0.472606 2.313007e-01 1.207902e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 313 336 - CG_Lyso_39 CA_Lyso_43 1 3.621811e-02 1.006453e-03 ; 0.550357 3.258354e-01 7.592405e-01 9.367375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 313 337 - CG_Lyso_39 CB_Lyso_43 1 1.958801e-02 2.858393e-04 ; 0.494336 3.355821e-01 9.176789e-01 9.782225e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 338 - CG_Lyso_39 CG_Lyso_43 1 5.684146e-03 2.447597e-05 ; 0.403347 3.300126e-01 9.790583e-01 1.598987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 339 - CG_Lyso_39 CD_Lyso_43 1 3.968921e-03 1.261977e-05 ; 0.383469 3.120565e-01 9.823130e-01 2.274707e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 340 - CG_Lyso_39 CE_Lyso_43 1 2.052884e-03 3.940134e-06 ; 0.352526 2.673979e-01 9.742093e-01 5.376150e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 341 - CG_Lyso_39 NZ_Lyso_43 1 3.562411e-03 1.097133e-05 ; 0.381434 2.891803e-01 8.691798e-01 3.140330e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 313 342 - CG_Lyso_39 CA_Lyso_56 1 0.000000e+00 4.139979e-05 ; 0.431271 -4.139979e-05 1.834450e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 313 437 - CD1_Lyso_39 C_Lyso_39 1 0.000000e+00 3.357967e-06 ; 0.349816 -3.357967e-06 9.992204e-01 9.544905e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 314 316 - CD1_Lyso_39 O_Lyso_39 1 3.072195e-04 2.665422e-07 ; 0.308830 8.852615e-02 9.660374e-01 1.727383e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 314 317 - CD1_Lyso_39 N_Lyso_40 1 0.000000e+00 3.325849e-05 ; 0.423472 -3.325849e-05 6.188515e-01 3.028968e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 314 318 - CD1_Lyso_39 CA_Lyso_40 1 0.000000e+00 1.055867e-04 ; 0.466266 -1.055867e-04 4.145922e-01 2.468200e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 314 319 - CD1_Lyso_39 CB_Lyso_40 1 0.000000e+00 7.475713e-06 ; 0.373942 -7.475713e-06 1.614475e-03 3.640869e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 320 - CD1_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.004638e-06 ; 0.335096 -2.004638e-06 1.463515e-03 8.252987e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 314 321 - CD1_Lyso_39 OD1_Lyso_40 1 0.000000e+00 3.459467e-06 ; 0.350685 -3.459467e-06 1.848283e-03 7.628270e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 314 322 - CD1_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.714614e-06 ; 0.352771 -3.714614e-06 2.532900e-04 9.546605e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 314 323 - CD1_Lyso_39 N_Lyso_42 1 0.000000e+00 4.644397e-06 ; 0.359399 -4.644397e-06 1.374750e-05 1.013645e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 314 331 - CD1_Lyso_39 CA_Lyso_42 1 1.261762e-02 1.818101e-04 ; 0.493295 2.189156e-01 7.587268e-01 1.074827e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 314 332 - CD1_Lyso_39 CB_Lyso_42 1 3.464204e-03 1.301987e-05 ; 0.394306 2.304307e-01 9.427668e-01 1.067609e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 314 333 - CD1_Lyso_39 C_Lyso_42 1 4.458812e-03 3.974575e-05 ; 0.455350 1.250511e-01 1.580762e-02 1.389335e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 314 334 - CD1_Lyso_39 N_Lyso_43 1 5.761452e-03 3.632043e-05 ; 0.429803 2.284825e-01 1.143489e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 314 336 - CD1_Lyso_39 CA_Lyso_43 1 1.994738e-02 3.453337e-04 ; 0.508619 2.880533e-01 3.641738e-01 1.057515e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 314 337 - CD1_Lyso_39 CB_Lyso_43 1 1.315777e-02 1.503614e-04 ; 0.474598 2.878512e-01 3.627454e-01 1.250120e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 338 - CD1_Lyso_39 CG_Lyso_43 1 4.405304e-03 1.615565e-05 ; 0.392697 3.003083e-01 9.424811e-01 2.742600e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 339 - CD1_Lyso_39 CD_Lyso_43 1 5.111800e-03 2.243249e-05 ; 0.404623 2.912127e-01 8.884523e-01 3.085580e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 340 - CD1_Lyso_39 CE_Lyso_43 1 2.812648e-03 7.453195e-06 ; 0.371996 2.653555e-01 8.579974e-01 4.926660e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 341 - CD1_Lyso_39 NZ_Lyso_43 1 4.607483e-03 2.355048e-05 ; 0.415039 2.253552e-01 3.262539e-01 4.077800e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 314 342 - CD1_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.208459e-05 ; 0.389212 -1.208459e-05 9.725700e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 314 437 - CD2_Lyso_39 C_Lyso_39 1 0.000000e+00 1.282809e-05 ; 0.391153 -1.282809e-05 9.999994e-01 9.985087e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 315 316 - CD2_Lyso_39 O_Lyso_39 1 0.000000e+00 3.412752e-06 ; 0.350288 -3.412752e-06 3.690313e-01 2.273393e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 315 317 - CD2_Lyso_39 N_Lyso_40 1 0.000000e+00 4.672165e-05 ; 0.435639 -4.672165e-05 1.432632e-01 5.146410e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 315 318 - CD2_Lyso_39 CA_Lyso_40 1 0.000000e+00 1.598704e-04 ; 0.482667 -1.598704e-04 7.243702e-02 2.719856e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 315 319 - CD2_Lyso_39 CB_Lyso_40 1 0.000000e+00 9.616075e-06 ; 0.381871 -9.616075e-06 1.590800e-04 1.980852e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 320 - CD2_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.170548e-06 ; 0.337324 -2.170548e-06 7.273600e-04 7.293213e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 315 321 - CD2_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.671733e-06 ; 0.359575 -4.671733e-06 5.518815e-03 9.201942e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 315 322 - CD2_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.502851e-06 ; 0.351050 -3.502851e-06 5.168050e-04 1.303662e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 315 323 - CD2_Lyso_39 N_Lyso_42 1 0.000000e+00 5.256192e-06 ; 0.363125 -5.256192e-06 4.562500e-06 1.950300e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 315 331 - CD2_Lyso_39 CA_Lyso_42 1 0.000000e+00 6.155860e-05 ; 0.445766 -6.155860e-05 2.001113e-02 1.267431e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 315 332 - CD2_Lyso_39 CB_Lyso_42 1 0.000000e+00 1.349836e-05 ; 0.392817 -1.349836e-05 3.433632e-02 1.100467e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 315 333 - CD2_Lyso_39 C_Lyso_42 1 0.000000e+00 5.871826e-06 ; 0.366492 -5.871826e-06 3.165775e-04 1.572337e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 315 334 - CD2_Lyso_39 CA_Lyso_43 1 0.000000e+00 3.647361e-04 ; 0.517009 -3.647361e-04 5.738195e-03 2.025910e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 315 337 - CD2_Lyso_39 CB_Lyso_43 1 3.160855e-03 3.111717e-05 ; 0.462948 8.026924e-02 6.405720e-03 1.002857e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 338 - CD2_Lyso_39 CG_Lyso_43 1 9.250022e-03 7.273448e-05 ; 0.445930 2.940934e-01 5.896928e-01 1.936425e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 339 - CD2_Lyso_39 CD_Lyso_43 1 5.851248e-03 3.064049e-05 ; 0.416717 2.793453e-01 8.647276e-01 3.782705e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 340 - CD2_Lyso_39 CE_Lyso_43 1 2.216191e-03 4.549458e-06 ; 0.356499 2.698949e-01 8.873924e-01 4.664957e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 341 - CD2_Lyso_39 NZ_Lyso_43 1 2.134541e-03 3.914351e-06 ; 0.349859 2.909975e-01 7.655602e-01 2.669927e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 315 342 - CD2_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.597690e-05 ; 0.398374 -1.597690e-05 1.041750e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 315 437 - C_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.070823e-05 ; 0.385310 -1.070823e-05 8.689199e-01 9.378956e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 316 321 - C_Lyso_39 OD1_Lyso_40 1 0.000000e+00 3.871322e-06 ; 0.353988 -3.871322e-06 6.148243e-01 4.101559e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 316 322 - C_Lyso_39 ND2_Lyso_40 1 0.000000e+00 2.995438e-05 ; 0.419796 -2.995438e-05 7.969543e-02 4.968587e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 316 323 - C_Lyso_39 O_Lyso_40 1 0.000000e+00 4.079864e-06 ; 0.355539 -4.079864e-06 9.999695e-01 9.121797e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 316 325 - C_Lyso_39 N_Lyso_41 1 0.000000e+00 1.006885e-06 ; 0.316409 -1.006885e-06 9.999943e-01 9.477885e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 316 326 - C_Lyso_39 CA_Lyso_41 1 0.000000e+00 3.987050e-06 ; 0.354858 -3.987050e-06 9.999995e-01 7.692227e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 316 327 - C_Lyso_39 CB_Lyso_41 1 0.000000e+00 9.773816e-06 ; 0.382389 -9.773816e-06 3.677597e-01 1.737666e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 316 328 - C_Lyso_39 C_Lyso_41 1 2.860070e-03 1.159268e-05 ; 0.399302 1.764046e-01 9.991281e-01 3.235048e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 316 329 - C_Lyso_39 N_Lyso_42 1 1.501076e-03 2.105953e-06 ; 0.334586 2.674833e-01 1.000000e+00 5.509317e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 316 331 - C_Lyso_39 CA_Lyso_42 1 3.898191e-03 1.479155e-05 ; 0.394935 2.568340e-01 9.999969e-01 6.776877e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 316 332 - C_Lyso_39 CB_Lyso_42 1 2.840104e-03 7.744405e-06 ; 0.373774 2.603878e-01 9.999747e-01 6.324242e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 316 333 - C_Lyso_39 C_Lyso_42 1 7.578041e-03 4.289649e-05 ; 0.422160 3.346819e-01 9.017543e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 316 334 - C_Lyso_39 N_Lyso_43 1 2.914709e-03 6.246749e-06 ; 0.359068 3.399979e-01 9.999596e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 316 336 - C_Lyso_39 CA_Lyso_43 1 9.943940e-03 7.270834e-05 ; 0.440559 3.399952e-01 9.999062e-01 8.337250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 316 337 - C_Lyso_39 CB_Lyso_43 1 5.462023e-03 2.193688e-05 ; 0.398691 3.399947e-01 9.998965e-01 2.496100e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 316 338 - C_Lyso_39 CG_Lyso_43 1 4.714165e-03 1.635577e-05 ; 0.389085 3.396869e-01 9.939296e-01 1.294000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 316 339 - C_Lyso_39 CD_Lyso_43 1 5.229692e-03 2.022015e-05 ; 0.396173 3.381487e-01 9.646417e-01 2.875000e-07 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 316 340 - C_Lyso_39 CE_Lyso_43 1 3.174794e-03 7.953865e-06 ; 0.368534 3.168056e-01 6.369759e-01 2.364050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 316 341 - C_Lyso_39 NZ_Lyso_43 1 2.963572e-03 1.128999e-05 ; 0.395196 1.944811e-01 5.903225e-02 7.947775e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 316 342 - O_Lyso_39 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 317 - O_Lyso_39 CB_Lyso_40 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999942e-01 9.997824e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 317 320 - O_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.364825e-02 3.860590e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 317 321 - O_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.044635e-05 ; 0.430434 -4.044635e-05 6.056715e-01 4.976442e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 317 322 - O_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.751524e-06 ; 0.331348 -1.751524e-06 6.458075e-04 1.901397e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 317 323 - O_Lyso_39 C_Lyso_40 1 0.000000e+00 4.270256e-07 ; 0.294581 -4.270256e-07 1.000000e+00 9.841139e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 317 324 - O_Lyso_39 O_Lyso_40 1 0.000000e+00 2.320597e-06 ; 0.339208 -2.320597e-06 1.000000e+00 8.810943e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 317 325 - O_Lyso_39 N_Lyso_41 1 0.000000e+00 1.622101e-06 ; 0.329235 -1.622101e-06 9.999929e-01 6.234474e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 317 326 - O_Lyso_39 CA_Lyso_41 1 0.000000e+00 3.759042e-06 ; 0.353121 -3.759042e-06 9.999658e-01 4.864588e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 317 327 - O_Lyso_39 CB_Lyso_41 1 0.000000e+00 1.521713e-06 ; 0.327487 -1.521713e-06 1.374405e-03 1.797400e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 317 328 - O_Lyso_39 C_Lyso_41 1 1.491796e-03 2.709616e-06 ; 0.349301 2.053295e-01 9.906242e-01 1.827666e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 317 329 - O_Lyso_39 O_Lyso_41 1 2.661639e-03 1.542548e-05 ; 0.423820 1.148153e-01 7.029737e-01 7.539132e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 317 330 - O_Lyso_39 N_Lyso_42 1 4.441022e-04 1.966482e-07 ; 0.276080 2.507356e-01 9.999972e-01 7.630120e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 317 331 - O_Lyso_39 CA_Lyso_42 1 9.785051e-04 9.875431e-07 ; 0.316713 2.423875e-01 9.999998e-01 8.974960e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 317 332 - O_Lyso_39 CB_Lyso_42 1 8.074161e-04 6.766197e-07 ; 0.307049 2.408741e-01 9.999980e-01 9.242977e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 317 333 - O_Lyso_39 C_Lyso_42 1 1.557196e-03 1.782985e-06 ; 0.323445 3.399998e-01 9.999968e-01 3.408175e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 317 334 - O_Lyso_39 O_Lyso_42 1 6.506692e-03 4.064442e-05 ; 0.429148 2.604112e-01 8.138906e-01 5.145032e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 317 335 - O_Lyso_39 N_Lyso_43 1 3.314813e-04 8.079403e-08 ; 0.249931 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 317 336 - O_Lyso_39 CA_Lyso_43 1 1.892626e-03 2.633848e-06 ; 0.334134 3.400000e-01 1.000000e+00 2.501525e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 317 337 - O_Lyso_39 CB_Lyso_43 1 1.045786e-03 8.041674e-07 ; 0.302680 3.400000e-01 1.000000e+00 2.500850e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 317 338 - O_Lyso_39 CG_Lyso_43 1 9.887523e-04 7.191502e-07 ; 0.299885 3.398564e-01 9.972109e-01 5.666500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 317 339 - O_Lyso_39 CD_Lyso_43 1 1.931257e-03 2.747184e-06 ; 0.335357 3.394161e-01 9.887103e-01 1.000330e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 317 340 - O_Lyso_39 CE_Lyso_43 1 1.113279e-03 1.056477e-06 ; 0.313480 2.932837e-01 6.224607e-01 2.076463e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 317 341 - O_Lyso_39 NZ_Lyso_43 1 2.764079e-04 1.345456e-07 ; 0.280470 1.419618e-01 2.360501e-02 1.493255e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 317 342 - O_Lyso_39 C_Lyso_43 1 0.000000e+00 8.924653e-07 ; 0.313244 -8.924653e-07 7.965000e-04 2.501625e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 317 343 - O_Lyso_39 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 344 - O_Lyso_39 N_Lyso_44 1 0.000000e+00 8.618739e-07 ; 0.312335 -8.618739e-07 6.977500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 317 345 - O_Lyso_39 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 350 - O_Lyso_39 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 356 - O_Lyso_39 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 357 - O_Lyso_39 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 359 - O_Lyso_39 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 367 - O_Lyso_39 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 372 - O_Lyso_39 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 373 - O_Lyso_39 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 375 - O_Lyso_39 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 384 - O_Lyso_39 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 389 - O_Lyso_39 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 397 - O_Lyso_39 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 401 - O_Lyso_39 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 412 - O_Lyso_39 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 417 - O_Lyso_39 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 420 - O_Lyso_39 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 427 - O_Lyso_39 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 432 - O_Lyso_39 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 435 - O_Lyso_39 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 439 - O_Lyso_39 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 446 - O_Lyso_39 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 454 - O_Lyso_39 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 461 - O_Lyso_39 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 470 - O_Lyso_39 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 475 - O_Lyso_39 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 476 - O_Lyso_39 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 478 - O_Lyso_39 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 484 - O_Lyso_39 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 485 - O_Lyso_39 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 487 - O_Lyso_39 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 492 - O_Lyso_39 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 498 - O_Lyso_39 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 499 - O_Lyso_39 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 501 - O_Lyso_39 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 510 - O_Lyso_39 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 518 - O_Lyso_39 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 529 - O_Lyso_39 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 534 - O_Lyso_39 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 537 - O_Lyso_39 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 543 - O_Lyso_39 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 546 - O_Lyso_39 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 551 - O_Lyso_39 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 552 - O_Lyso_39 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 554 - O_Lyso_39 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 561 - O_Lyso_39 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 566 - O_Lyso_39 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 567 - O_Lyso_39 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 569 - O_Lyso_39 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 574 - O_Lyso_39 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 579 - O_Lyso_39 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 586 - O_Lyso_39 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 597 - O_Lyso_39 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 601 - O_Lyso_39 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 609 - O_Lyso_39 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 617 - O_Lyso_39 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 628 - O_Lyso_39 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 633 - O_Lyso_39 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 636 - O_Lyso_39 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 641 - O_Lyso_39 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 650 - O_Lyso_39 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 658 - O_Lyso_39 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 667 - O_Lyso_39 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 674 - O_Lyso_39 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 681 - O_Lyso_39 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 693 - O_Lyso_39 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 698 - O_Lyso_39 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 699 - O_Lyso_39 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 701 - O_Lyso_39 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 707 - O_Lyso_39 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 715 - O_Lyso_39 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 720 - O_Lyso_39 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 721 - O_Lyso_39 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 723 - O_Lyso_39 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 728 - O_Lyso_39 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 735 - O_Lyso_39 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 746 - O_Lyso_39 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 757 - O_Lyso_39 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 762 - O_Lyso_39 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 767 - O_Lyso_39 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 772 - O_Lyso_39 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 780 - O_Lyso_39 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 785 - O_Lyso_39 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 788 - O_Lyso_39 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 796 - O_Lyso_39 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 803 - O_Lyso_39 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 814 - O_Lyso_39 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 820 - O_Lyso_39 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 823 - O_Lyso_39 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 831 - O_Lyso_39 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 835 - O_Lyso_39 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 841 - O_Lyso_39 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 842 - O_Lyso_39 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 844 - O_Lyso_39 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 851 - O_Lyso_39 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 855 - O_Lyso_39 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 862 - O_Lyso_39 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 867 - O_Lyso_39 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 871 - O_Lyso_39 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 882 - O_Lyso_39 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 889 - O_Lyso_39 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 894 - O_Lyso_39 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 897 - O_Lyso_39 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 903 - O_Lyso_39 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 911 - O_Lyso_39 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 922 - O_Lyso_39 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 930 - O_Lyso_39 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 938 - O_Lyso_39 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 944 - O_Lyso_39 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 947 - O_Lyso_39 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 953 - O_Lyso_39 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 956 - O_Lyso_39 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 965 - O_Lyso_39 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 976 - O_Lyso_39 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 990 - O_Lyso_39 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 995 - O_Lyso_39 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 996 - O_Lyso_39 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 998 - O_Lyso_39 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1004 - O_Lyso_39 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1005 - O_Lyso_39 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1007 - O_Lyso_39 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1012 - O_Lyso_39 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1017 - O_Lyso_39 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1024 - O_Lyso_39 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1029 - O_Lyso_39 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1032 - O_Lyso_39 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1040 - O_Lyso_39 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1045 - O_Lyso_39 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1054 - O_Lyso_39 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1060 - O_Lyso_39 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1071 - O_Lyso_39 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1085 - O_Lyso_39 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1097 - O_Lyso_39 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1102 - O_Lyso_39 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1105 - O_Lyso_39 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1111 - O_Lyso_39 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1114 - O_Lyso_39 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1121 - O_Lyso_39 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1128 - O_Lyso_39 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1133 - O_Lyso_39 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1136 - O_Lyso_39 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1147 - O_Lyso_39 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1152 - O_Lyso_39 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1161 - O_Lyso_39 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1172 - O_Lyso_39 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1179 - O_Lyso_39 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1187 - O_Lyso_39 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1194 - O_Lyso_39 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1201 - O_Lyso_39 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1206 - O_Lyso_39 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1217 - O_Lyso_39 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1224 - O_Lyso_39 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1228 - O_Lyso_39 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1235 - O_Lyso_39 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1249 - O_Lyso_39 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1254 - O_Lyso_39 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1255 - O_Lyso_39 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1257 - O_Lyso_39 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1262 - O_Lyso_39 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 317 1274 - O_Lyso_39 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1283 - O_Lyso_39 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 317 1284 - N_Lyso_40 OD1_Lyso_40 1 0.000000e+00 1.078698e-06 ; 0.318230 -1.078698e-06 8.325151e-01 7.072876e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 318 322 - N_Lyso_40 ND2_Lyso_40 1 0.000000e+00 8.494169e-06 ; 0.377943 -8.494169e-06 8.999147e-01 8.773267e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 318 323 - N_Lyso_40 CA_Lyso_41 1 0.000000e+00 4.193178e-06 ; 0.356352 -4.193178e-06 9.999979e-01 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 318 327 - N_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.338884e-06 ; 0.357367 -4.338884e-06 2.655868e-01 1.856540e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 318 328 - N_Lyso_40 C_Lyso_41 1 2.444030e-03 1.202450e-05 ; 0.412408 1.241898e-01 4.740423e-01 4.236739e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 318 329 - N_Lyso_40 N_Lyso_42 1 3.115579e-03 9.891544e-06 ; 0.383372 2.453317e-01 7.724781e-01 6.547190e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 318 331 - N_Lyso_40 CA_Lyso_42 1 1.114295e-02 1.149424e-04 ; 0.466566 2.700596e-01 7.370592e-01 3.862272e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 318 332 - N_Lyso_40 CB_Lyso_42 1 2.772713e-03 1.974082e-05 ; 0.438608 9.736095e-02 1.888595e-02 2.843960e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 318 333 - N_Lyso_40 N_Lyso_43 1 2.560874e-03 1.013886e-05 ; 0.397741 1.617063e-01 3.121089e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 318 336 - N_Lyso_40 CA_Lyso_43 1 1.238899e-02 1.400665e-04 ; 0.473751 2.739540e-01 2.768472e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 318 337 - N_Lyso_40 CB_Lyso_43 1 7.867826e-03 4.703925e-05 ; 0.426024 3.289948e-01 8.073488e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 318 338 - N_Lyso_40 CG_Lyso_43 1 7.878795e-03 4.982660e-05 ; 0.430031 3.114572e-01 5.740579e-01 1.752000e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 318 339 - N_Lyso_40 CD_Lyso_43 1 5.827754e-03 2.748581e-05 ; 0.409513 3.089114e-01 5.463313e-01 2.498325e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 318 340 - N_Lyso_40 CE_Lyso_43 1 2.054740e-03 4.225243e-06 ; 0.356601 2.498056e-01 1.731037e-01 1.904800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 318 341 - N_Lyso_40 NZ_Lyso_43 1 2.185576e-03 7.494619e-06 ; 0.388327 1.593391e-01 2.980675e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 318 342 - CA_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.279061e-05 ; 0.432460 -4.279061e-05 1.000000e+00 9.999909e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 319 328 - CA_Lyso_40 C_Lyso_41 1 0.000000e+00 8.504572e-06 ; 0.377982 -8.504572e-06 9.999980e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 319 329 - CA_Lyso_40 O_Lyso_41 1 0.000000e+00 3.767286e-05 ; 0.427894 -3.767286e-05 1.961261e-01 6.706120e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 319 330 - CA_Lyso_40 N_Lyso_42 1 0.000000e+00 4.641519e-06 ; 0.359381 -4.641519e-06 1.000000e+00 4.492821e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 319 331 - CA_Lyso_40 CA_Lyso_42 1 0.000000e+00 2.518788e-05 ; 0.413777 -2.518788e-05 9.999993e-01 4.407459e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 319 332 - CA_Lyso_40 CB_Lyso_42 1 6.510993e-03 1.233388e-04 ; 0.516308 8.592800e-02 6.035463e-01 1.135133e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 319 333 - CA_Lyso_40 C_Lyso_42 1 9.758607e-03 1.245688e-04 ; 0.483434 1.911200e-01 8.448651e-01 2.054823e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 319 334 - CA_Lyso_40 N_Lyso_43 1 5.339220e-03 2.239757e-05 ; 0.401594 3.181960e-01 9.999879e-01 2.055052e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 319 336 - CA_Lyso_40 CA_Lyso_43 1 8.033965e-03 6.309975e-05 ; 0.445844 2.557244e-01 1.000000e+00 6.924707e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 319 337 - CA_Lyso_40 CB_Lyso_43 1 3.201574e-03 9.648747e-06 ; 0.380059 2.655806e-01 9.999925e-01 5.716932e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 319 338 - CA_Lyso_40 CG_Lyso_43 1 6.136643e-03 3.695362e-05 ; 0.426535 2.547679e-01 9.991763e-01 7.048902e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 319 339 - CA_Lyso_40 CD_Lyso_43 1 5.404310e-03 2.626116e-05 ; 0.411556 2.780395e-01 9.932190e-01 4.456510e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 319 340 - CA_Lyso_40 CE_Lyso_43 1 3.195213e-03 9.828047e-06 ; 0.381354 2.597002e-01 7.735108e-01 4.957837e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 319 341 - CA_Lyso_40 NZ_Lyso_43 1 3.830099e-03 1.951003e-05 ; 0.414802 1.879759e-01 2.022900e-01 5.230145e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 319 342 - CA_Lyso_40 C_Lyso_43 1 1.706941e-02 2.348578e-04 ; 0.489513 3.101502e-01 5.596516e-01 7.286425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 319 343 - CA_Lyso_40 N_Lyso_44 1 1.164728e-02 1.013309e-04 ; 0.453509 3.346935e-01 9.019588e-01 2.488975e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 319 345 - CA_Lyso_40 CA_Lyso_44 1 3.602209e-02 9.691484e-04 ; 0.547398 3.347244e-01 9.025012e-01 8.535550e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 319 346 - CA_Lyso_40 CB_Lyso_44 1 2.374676e-02 4.439748e-04 ; 0.515180 3.175341e-01 7.733090e-01 1.609795e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 319 347 - CA_Lyso_40 OG_Lyso_44 1 9.123704e-03 7.265762e-05 ; 0.446874 2.864186e-01 3.527800e-01 7.563950e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 319 348 - CB_Lyso_40 CA_Lyso_41 1 0.000000e+00 3.037934e-05 ; 0.420289 -3.037934e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 320 327 - CB_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.852176e-05 ; 0.403311 -1.852176e-05 7.331991e-01 3.623056e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 320 328 - CB_Lyso_40 C_Lyso_41 1 0.000000e+00 8.804651e-05 ; 0.459261 -8.804651e-05 3.055913e-02 5.321850e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 320 329 - CB_Lyso_40 N_Lyso_43 1 0.000000e+00 7.037834e-06 ; 0.372066 -7.037834e-06 4.007500e-06 1.693032e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 320 336 - CB_Lyso_40 CA_Lyso_43 1 1.223600e-02 2.787904e-04 ; 0.532443 1.342582e-01 1.298309e-01 9.540350e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 320 337 - CB_Lyso_40 CB_Lyso_43 1 1.075197e-02 1.257136e-04 ; 0.476412 2.298973e-01 6.486211e-01 7.421705e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 320 338 - CB_Lyso_40 CG_Lyso_43 1 8.084336e-03 1.167367e-04 ; 0.493470 1.399656e-01 1.184247e-01 7.788060e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 320 339 - CB_Lyso_40 CD_Lyso_43 1 9.263678e-03 1.009090e-04 ; 0.470823 2.126068e-01 3.912602e-01 6.266087e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 320 340 - CB_Lyso_40 CE_Lyso_43 1 3.765775e-03 2.162868e-05 ; 0.423184 1.639151e-01 1.549808e-01 6.397520e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 320 341 - CB_Lyso_40 NZ_Lyso_43 1 2.843186e-03 1.598976e-05 ; 0.421702 1.263888e-01 5.260252e-02 4.504540e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 320 342 - CB_Lyso_40 CA_Lyso_44 1 0.000000e+00 4.593455e-05 ; 0.435022 -4.593455e-05 8.616000e-05 1.620960e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 320 346 - CB_Lyso_40 OG_Lyso_44 1 2.318777e-03 1.540885e-05 ; 0.433596 8.723439e-02 1.130999e-02 2.073795e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 320 348 - CG_Lyso_40 O_Lyso_40 1 0.000000e+00 1.198876e-06 ; 0.321044 -1.198876e-06 7.161333e-01 7.164458e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 321 325 - CG_Lyso_40 N_Lyso_41 1 0.000000e+00 2.791811e-06 ; 0.344475 -2.791811e-06 7.304050e-01 8.005617e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 321 326 - CG_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.201539e-05 ; 0.409161 -2.201539e-05 3.129260e-01 4.586243e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 321 327 - CG_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.269653e-05 ; 0.390817 -1.269653e-05 2.697062e-02 4.455822e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 321 328 - CG_Lyso_40 CA_Lyso_43 1 0.000000e+00 1.383313e-05 ; 0.393620 -1.383313e-05 1.962070e-03 2.914652e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 321 337 - CG_Lyso_40 CB_Lyso_43 1 5.729799e-03 4.519714e-05 ; 0.446165 1.815967e-01 8.610902e-02 2.520350e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 321 338 - CG_Lyso_40 CG_Lyso_43 1 2.906465e-03 2.688139e-05 ; 0.458157 7.856305e-02 1.585253e-02 3.440582e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 321 339 - CG_Lyso_40 CD_Lyso_43 1 5.737456e-03 3.452296e-05 ; 0.426479 2.383805e-01 2.534497e-01 2.459027e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 321 340 - CG_Lyso_40 CE_Lyso_43 1 2.031163e-03 5.819592e-06 ; 0.376870 1.772299e-01 1.313473e-01 4.185145e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 321 341 - CG_Lyso_40 NZ_Lyso_43 1 1.180375e-03 2.029409e-06 ; 0.346119 1.716367e-01 7.298878e-02 2.592867e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 321 342 - CG_Lyso_40 N_Lyso_44 1 0.000000e+00 3.231227e-06 ; 0.348696 -3.231227e-06 7.050000e-07 2.497450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 321 345 - CG_Lyso_40 CA_Lyso_44 1 0.000000e+00 1.456620e-05 ; 0.395317 -1.456620e-05 6.245250e-04 8.350275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 321 346 - CG_Lyso_40 CB_Lyso_44 1 3.992240e-03 3.651703e-05 ; 0.457313 1.091133e-01 2.243233e-02 2.687880e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 321 347 - CG_Lyso_40 OG_Lyso_44 1 1.887746e-03 5.181764e-06 ; 0.374187 1.719292e-01 5.116027e-02 1.807120e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 321 348 - OD1_Lyso_40 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 322 - OD1_Lyso_40 C_Lyso_40 1 0.000000e+00 7.165423e-07 ; 0.307565 -7.165423e-07 9.054226e-01 6.839718e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 322 324 - OD1_Lyso_40 O_Lyso_40 1 0.000000e+00 1.398291e-06 ; 0.325187 -1.398291e-06 8.459044e-01 5.569366e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 322 325 - OD1_Lyso_40 N_Lyso_41 1 0.000000e+00 5.328358e-07 ; 0.300066 -5.328358e-07 1.690063e-01 2.870223e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 322 326 - OD1_Lyso_40 CA_Lyso_41 1 0.000000e+00 5.630728e-06 ; 0.365214 -5.630728e-06 1.473426e-01 2.443023e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 322 327 - OD1_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.546139e-06 ; 0.358760 -4.546139e-06 3.482194e-02 2.818504e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 322 328 - OD1_Lyso_40 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 330 - OD1_Lyso_40 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 335 - OD1_Lyso_40 CA_Lyso_43 1 0.000000e+00 6.959967e-05 ; 0.450350 -6.959967e-05 5.790787e-03 2.208690e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 322 337 - OD1_Lyso_40 CB_Lyso_43 1 1.892044e-03 4.583283e-06 ; 0.366472 1.952657e-01 1.157414e-01 2.596962e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 322 338 - OD1_Lyso_40 CG_Lyso_43 1 2.949335e-03 1.243509e-05 ; 0.401933 1.748797e-01 6.737956e-02 2.247320e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 322 339 - OD1_Lyso_40 CD_Lyso_43 1 1.584416e-03 2.376114e-06 ; 0.338324 2.641262e-01 4.107269e-01 2.415470e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 322 340 - OD1_Lyso_40 CE_Lyso_43 1 5.543614e-04 3.391378e-07 ; 0.291360 2.265426e-01 2.285154e-01 2.790992e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 322 341 - OD1_Lyso_40 NZ_Lyso_43 1 2.005403e-04 4.289689e-08 ; 0.244552 2.343784e-01 1.875103e-01 1.966502e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 322 342 - OD1_Lyso_40 C_Lyso_43 1 0.000000e+00 1.285109e-06 ; 0.322908 -1.285109e-06 3.450250e-05 8.075850e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 322 343 - OD1_Lyso_40 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 344 - OD1_Lyso_40 N_Lyso_44 1 0.000000e+00 6.412690e-07 ; 0.304733 -6.412690e-07 1.457150e-04 2.501675e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 322 345 - OD1_Lyso_40 CB_Lyso_44 1 2.331377e-03 9.563519e-06 ; 0.400099 1.420847e-01 2.249767e-02 1.419805e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 322 347 - OD1_Lyso_40 OG_Lyso_44 1 4.468115e-04 2.984657e-07 ; 0.295662 1.672223e-01 4.385263e-02 1.697460e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 322 348 - OD1_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 350 - OD1_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 356 - OD1_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 357 - OD1_Lyso_40 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 359 - OD1_Lyso_40 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 367 - OD1_Lyso_40 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 372 - OD1_Lyso_40 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 373 - OD1_Lyso_40 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 375 - OD1_Lyso_40 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 384 - OD1_Lyso_40 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 389 - OD1_Lyso_40 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 397 - OD1_Lyso_40 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 401 - OD1_Lyso_40 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 412 - OD1_Lyso_40 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 417 - OD1_Lyso_40 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 420 - OD1_Lyso_40 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 427 - OD1_Lyso_40 OD1_Lyso_55 1 0.000000e+00 4.965978e-06 ; 0.361410 -4.965978e-06 1.766250e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 322 432 - OD1_Lyso_40 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 435 - OD1_Lyso_40 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 439 - OD1_Lyso_40 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 446 - OD1_Lyso_40 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 454 - OD1_Lyso_40 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 461 - OD1_Lyso_40 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 470 - OD1_Lyso_40 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 475 - OD1_Lyso_40 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 476 - OD1_Lyso_40 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 478 - OD1_Lyso_40 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 484 - OD1_Lyso_40 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 485 - OD1_Lyso_40 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 487 - OD1_Lyso_40 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 492 - OD1_Lyso_40 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 498 - OD1_Lyso_40 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 499 - OD1_Lyso_40 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 501 - OD1_Lyso_40 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 510 - OD1_Lyso_40 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 518 - OD1_Lyso_40 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 529 - OD1_Lyso_40 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 534 - OD1_Lyso_40 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 537 - OD1_Lyso_40 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 543 - OD1_Lyso_40 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 546 - OD1_Lyso_40 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 551 - OD1_Lyso_40 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 552 - OD1_Lyso_40 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 554 - OD1_Lyso_40 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 561 - OD1_Lyso_40 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 566 - OD1_Lyso_40 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 567 - OD1_Lyso_40 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 569 - OD1_Lyso_40 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 574 - OD1_Lyso_40 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 579 - OD1_Lyso_40 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 586 - OD1_Lyso_40 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 597 - OD1_Lyso_40 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 601 - OD1_Lyso_40 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 609 - OD1_Lyso_40 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 617 - OD1_Lyso_40 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 628 - OD1_Lyso_40 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 633 - OD1_Lyso_40 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 636 - OD1_Lyso_40 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 641 - OD1_Lyso_40 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 650 - OD1_Lyso_40 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 658 - OD1_Lyso_40 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 667 - OD1_Lyso_40 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 674 - OD1_Lyso_40 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 681 - OD1_Lyso_40 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 693 - OD1_Lyso_40 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 698 - OD1_Lyso_40 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 699 - OD1_Lyso_40 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 701 - OD1_Lyso_40 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 707 - OD1_Lyso_40 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 715 - OD1_Lyso_40 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 720 - OD1_Lyso_40 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 721 - OD1_Lyso_40 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 723 - OD1_Lyso_40 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 728 - OD1_Lyso_40 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 735 - OD1_Lyso_40 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 746 - OD1_Lyso_40 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 757 - OD1_Lyso_40 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 762 - OD1_Lyso_40 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 767 - OD1_Lyso_40 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 772 - OD1_Lyso_40 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 780 - OD1_Lyso_40 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 785 - OD1_Lyso_40 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 788 - OD1_Lyso_40 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 796 - OD1_Lyso_40 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 803 - OD1_Lyso_40 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 814 - OD1_Lyso_40 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 820 - OD1_Lyso_40 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 823 - OD1_Lyso_40 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 831 - OD1_Lyso_40 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 835 - OD1_Lyso_40 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 841 - OD1_Lyso_40 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 842 - OD1_Lyso_40 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 844 - OD1_Lyso_40 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 851 - OD1_Lyso_40 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 855 - OD1_Lyso_40 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 862 - OD1_Lyso_40 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 867 - OD1_Lyso_40 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 871 - OD1_Lyso_40 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 882 - OD1_Lyso_40 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 889 - OD1_Lyso_40 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 894 - OD1_Lyso_40 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 897 - OD1_Lyso_40 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 903 - OD1_Lyso_40 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 911 - OD1_Lyso_40 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 922 - OD1_Lyso_40 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 930 - OD1_Lyso_40 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 938 - OD1_Lyso_40 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 944 - OD1_Lyso_40 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 947 - OD1_Lyso_40 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 953 - OD1_Lyso_40 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 956 - OD1_Lyso_40 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 965 - OD1_Lyso_40 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 976 - OD1_Lyso_40 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 990 - OD1_Lyso_40 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 995 - OD1_Lyso_40 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 996 - OD1_Lyso_40 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 998 - OD1_Lyso_40 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1004 - OD1_Lyso_40 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1005 - OD1_Lyso_40 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1007 - OD1_Lyso_40 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1012 - OD1_Lyso_40 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1017 - OD1_Lyso_40 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1024 - OD1_Lyso_40 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1029 - OD1_Lyso_40 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1032 - OD1_Lyso_40 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1040 - OD1_Lyso_40 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1045 - OD1_Lyso_40 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1054 - OD1_Lyso_40 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1060 - OD1_Lyso_40 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1071 - OD1_Lyso_40 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1085 - OD1_Lyso_40 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1097 - OD1_Lyso_40 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1102 - OD1_Lyso_40 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1105 - OD1_Lyso_40 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1111 - OD1_Lyso_40 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1114 - OD1_Lyso_40 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1121 - OD1_Lyso_40 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1128 - OD1_Lyso_40 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1133 - OD1_Lyso_40 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1136 - OD1_Lyso_40 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1147 - OD1_Lyso_40 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1152 - OD1_Lyso_40 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1161 - OD1_Lyso_40 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1172 - OD1_Lyso_40 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1179 - OD1_Lyso_40 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1187 - OD1_Lyso_40 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1194 - OD1_Lyso_40 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1201 - OD1_Lyso_40 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1206 - OD1_Lyso_40 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1217 - OD1_Lyso_40 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1224 - OD1_Lyso_40 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1228 - OD1_Lyso_40 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1235 - OD1_Lyso_40 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1249 - OD1_Lyso_40 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1254 - OD1_Lyso_40 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1255 - OD1_Lyso_40 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1257 - OD1_Lyso_40 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1262 - OD1_Lyso_40 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 322 1274 - OD1_Lyso_40 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1283 - OD1_Lyso_40 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 322 1284 - ND2_Lyso_40 C_Lyso_40 1 0.000000e+00 2.885717e-06 ; 0.345426 -2.885717e-06 7.908700e-01 9.441214e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 323 324 - ND2_Lyso_40 O_Lyso_40 1 0.000000e+00 2.321904e-06 ; 0.339224 -2.321904e-06 2.529731e-01 2.623812e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 323 325 - ND2_Lyso_40 N_Lyso_41 1 0.000000e+00 2.302739e-06 ; 0.338990 -2.302739e-06 1.888913e-01 3.940145e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 323 326 - ND2_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.003605e-05 ; 0.405961 -2.003605e-05 1.544641e-01 2.955179e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 323 327 - ND2_Lyso_40 CB_Lyso_41 1 0.000000e+00 2.702567e-05 ; 0.416212 -2.702567e-05 1.462443e-02 3.682041e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 323 328 - ND2_Lyso_40 CA_Lyso_43 1 0.000000e+00 4.587177e-06 ; 0.359028 -4.587177e-06 2.073885e-03 7.263345e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 323 337 - ND2_Lyso_40 CB_Lyso_43 1 2.004405e-03 9.940573e-06 ; 0.412957 1.010415e-01 3.753302e-02 5.261577e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 323 338 - ND2_Lyso_40 CG_Lyso_43 1 0.000000e+00 2.409175e-05 ; 0.412245 -2.409175e-05 1.539149e-02 7.889725e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 323 339 - ND2_Lyso_40 CD_Lyso_43 1 1.119110e-03 2.575406e-06 ; 0.363353 1.215738e-01 5.119466e-02 4.814275e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 323 340 - ND2_Lyso_40 CE_Lyso_43 1 8.228050e-04 1.563532e-06 ; 0.351940 1.082498e-01 5.568859e-02 6.785695e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 323 341 - ND2_Lyso_40 NZ_Lyso_43 1 7.459061e-04 1.087405e-06 ; 0.336732 1.279137e-01 4.838080e-02 4.021972e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 323 342 - ND2_Lyso_40 C_Lyso_43 1 0.000000e+00 3.903637e-06 ; 0.354233 -3.903637e-06 4.837750e-05 1.075452e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 323 343 - ND2_Lyso_40 N_Lyso_44 1 0.000000e+00 1.975403e-06 ; 0.334686 -1.975403e-06 1.727250e-04 6.807550e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 323 345 - ND2_Lyso_40 CA_Lyso_44 1 0.000000e+00 2.407515e-04 ; 0.499418 -2.407515e-04 7.445597e-03 3.620895e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 323 346 - ND2_Lyso_40 CB_Lyso_44 1 3.177519e-03 2.122419e-05 ; 0.433967 1.189283e-01 4.823147e-02 4.775057e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 323 347 - ND2_Lyso_40 OG_Lyso_44 1 7.182221e-04 8.887335e-07 ; 0.327657 1.451062e-01 6.297670e-02 3.747615e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 323 348 - C_Lyso_40 O_Lyso_41 1 0.000000e+00 4.932311e-06 ; 0.361205 -4.932311e-06 9.998825e-01 8.581772e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 324 330 - C_Lyso_40 N_Lyso_42 1 0.000000e+00 1.503261e-06 ; 0.327154 -1.503261e-06 1.000000e+00 9.217382e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 324 331 - C_Lyso_40 CA_Lyso_42 1 0.000000e+00 5.216447e-06 ; 0.362895 -5.216447e-06 9.999974e-01 7.418330e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 324 332 - C_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.169239e-05 ; 0.388143 -1.169239e-05 2.251895e-01 1.623764e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 324 333 - C_Lyso_40 C_Lyso_42 1 3.377602e-03 1.574603e-05 ; 0.408721 1.811280e-01 9.784595e-01 2.890099e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 324 334 - C_Lyso_40 N_Lyso_43 1 1.883506e-03 3.088724e-06 ; 0.343401 2.871408e-01 9.999559e-01 3.758987e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 324 336 - C_Lyso_40 CA_Lyso_43 1 4.862614e-03 2.055460e-05 ; 0.402105 2.875879e-01 9.999922e-01 3.726577e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 324 337 - C_Lyso_40 CB_Lyso_43 1 3.804405e-03 1.110996e-05 ; 0.378069 3.256874e-01 9.998462e-01 1.776215e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 324 338 - C_Lyso_40 CG_Lyso_43 1 8.587304e-03 7.198051e-05 ; 0.450706 2.561172e-01 7.217291e-01 4.959737e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 324 339 - C_Lyso_40 CD_Lyso_43 1 8.637236e-03 7.711966e-05 ; 0.455476 2.418380e-01 2.329280e-01 2.112977e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 324 340 - C_Lyso_40 CE_Lyso_43 1 5.492141e-03 3.515396e-05 ; 0.430896 2.145108e-01 1.031847e-01 1.592455e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 324 341 - C_Lyso_40 NZ_Lyso_43 1 0.000000e+00 2.895362e-06 ; 0.345522 -2.895362e-06 7.704025e-04 1.644932e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 324 342 - C_Lyso_40 C_Lyso_43 1 7.706350e-03 4.566146e-05 ; 0.425386 3.251529e-01 7.492309e-01 4.999625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 324 343 - C_Lyso_40 N_Lyso_44 1 3.164355e-03 7.365761e-06 ; 0.364045 3.398544e-01 9.971726e-01 2.501250e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 324 345 - C_Lyso_40 CA_Lyso_44 1 1.085955e-02 8.678374e-05 ; 0.447134 3.397234e-01 9.946359e-01 4.995775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 324 346 - C_Lyso_40 CB_Lyso_44 1 6.260199e-03 2.886034e-05 ; 0.407961 3.394804e-01 9.899479e-01 7.593475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 324 347 - C_Lyso_40 OG_Lyso_44 1 2.411621e-03 4.437282e-06 ; 0.350054 3.276732e-01 7.868644e-01 4.130850e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 324 348 - O_Lyso_40 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 325 - O_Lyso_40 CB_Lyso_41 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999868e-01 9.991904e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 325 328 - O_Lyso_40 C_Lyso_41 1 0.000000e+00 5.307279e-07 ; 0.299966 -5.307279e-07 9.999939e-01 9.833036e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 325 329 - O_Lyso_40 O_Lyso_41 1 0.000000e+00 2.184999e-06 ; 0.337511 -2.184999e-06 9.999953e-01 8.556163e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 325 330 - O_Lyso_40 N_Lyso_42 1 0.000000e+00 2.942979e-06 ; 0.345992 -2.942979e-06 9.995521e-01 5.810947e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 325 331 - O_Lyso_40 CA_Lyso_42 1 0.000000e+00 6.609550e-06 ; 0.370124 -6.609550e-06 9.974343e-01 4.531329e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 325 332 - O_Lyso_40 CB_Lyso_42 1 0.000000e+00 2.490823e-06 ; 0.341215 -2.490823e-06 8.147000e-05 1.656403e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 325 333 - O_Lyso_40 C_Lyso_42 1 1.764030e-03 4.028660e-06 ; 0.362891 1.931039e-01 8.790249e-01 2.057000e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 325 334 - O_Lyso_40 O_Lyso_42 1 1.926829e-03 1.238009e-05 ; 0.431168 7.497261e-02 3.324969e-01 7.738241e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 325 335 - O_Lyso_40 N_Lyso_43 1 6.127991e-04 3.529260e-07 ; 0.288444 2.660068e-01 9.984693e-01 5.661112e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 325 336 - O_Lyso_40 CA_Lyso_43 1 1.311698e-03 1.647807e-06 ; 0.328482 2.610366e-01 9.999567e-01 6.244843e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 325 337 - O_Lyso_40 CB_Lyso_43 1 1.071134e-03 1.058367e-06 ; 0.315596 2.710139e-01 9.996327e-01 5.141885e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 325 338 - O_Lyso_40 CG_Lyso_43 1 4.279620e-03 2.073930e-05 ; 0.411369 2.207783e-01 5.179574e-01 7.076467e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 325 339 - O_Lyso_40 CD_Lyso_43 1 2.845901e-03 1.520193e-05 ; 0.418100 1.331928e-01 4.295543e-02 3.222565e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 325 340 - O_Lyso_40 CE_Lyso_43 1 2.246848e-03 9.540333e-06 ; 0.402406 1.322891e-01 3.785975e-02 2.890637e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 325 341 - O_Lyso_40 NZ_Lyso_43 1 0.000000e+00 1.085498e-06 ; 0.318397 -1.085498e-06 2.466600e-04 1.957075e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 325 342 - O_Lyso_40 C_Lyso_43 1 1.832318e-03 2.470091e-06 ; 0.332368 3.398044e-01 9.962036e-01 1.163785e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 325 343 - O_Lyso_40 O_Lyso_43 1 6.042506e-03 3.978069e-05 ; 0.432922 2.294573e-01 5.365044e-01 6.191575e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 325 344 - O_Lyso_40 N_Lyso_44 1 3.840811e-04 1.084703e-07 ; 0.256142 3.399971e-01 9.999434e-01 4.970975e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 325 345 - O_Lyso_40 CA_Lyso_44 1 2.068951e-03 3.147489e-06 ; 0.339132 3.399979e-01 9.999582e-01 8.188550e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 325 346 - O_Lyso_40 CB_Lyso_44 1 1.078572e-03 8.553886e-07 ; 0.304242 3.399969e-01 9.999396e-01 1.037160e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 325 347 - O_Lyso_40 OG_Lyso_44 1 3.710837e-04 1.028617e-07 ; 0.255347 3.346803e-01 9.017271e-01 2.722725e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 325 348 - O_Lyso_40 C_Lyso_44 1 0.000000e+00 9.056854e-07 ; 0.313628 -9.056854e-07 7.166100e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 325 349 - O_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 350 - O_Lyso_40 N_Lyso_45 1 0.000000e+00 8.593436e-07 ; 0.312258 -8.593436e-07 7.225000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 325 351 - O_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 356 - O_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 357 - O_Lyso_40 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 359 - O_Lyso_40 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 367 - O_Lyso_40 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 372 - O_Lyso_40 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 373 - O_Lyso_40 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 375 - O_Lyso_40 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 384 - O_Lyso_40 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 389 - O_Lyso_40 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 397 - O_Lyso_40 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 401 - O_Lyso_40 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 412 - O_Lyso_40 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 417 - O_Lyso_40 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 420 - O_Lyso_40 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 427 - O_Lyso_40 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 432 - O_Lyso_40 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 435 - O_Lyso_40 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 439 - O_Lyso_40 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 446 - O_Lyso_40 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 454 - O_Lyso_40 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 461 - O_Lyso_40 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 470 - O_Lyso_40 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 475 - O_Lyso_40 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 476 - O_Lyso_40 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 478 - O_Lyso_40 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 484 - O_Lyso_40 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 485 - O_Lyso_40 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 487 - O_Lyso_40 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 492 - O_Lyso_40 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 498 - O_Lyso_40 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 499 - O_Lyso_40 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 501 - O_Lyso_40 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 510 - O_Lyso_40 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 518 - O_Lyso_40 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 529 - O_Lyso_40 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 534 - O_Lyso_40 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 537 - O_Lyso_40 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 543 - O_Lyso_40 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 546 - O_Lyso_40 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 551 - O_Lyso_40 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 552 - O_Lyso_40 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 554 - O_Lyso_40 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 561 - O_Lyso_40 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 566 - O_Lyso_40 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 567 - O_Lyso_40 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 569 - O_Lyso_40 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 574 - O_Lyso_40 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 579 - O_Lyso_40 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 586 - O_Lyso_40 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 597 - O_Lyso_40 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 601 - O_Lyso_40 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 609 - O_Lyso_40 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 617 - O_Lyso_40 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 628 - O_Lyso_40 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 633 - O_Lyso_40 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 636 - O_Lyso_40 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 641 - O_Lyso_40 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 650 - O_Lyso_40 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 658 - O_Lyso_40 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 667 - O_Lyso_40 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 674 - O_Lyso_40 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 681 - O_Lyso_40 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 693 - O_Lyso_40 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 698 - O_Lyso_40 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 699 - O_Lyso_40 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 701 - O_Lyso_40 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 707 - O_Lyso_40 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 715 - O_Lyso_40 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 720 - O_Lyso_40 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 721 - O_Lyso_40 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 723 - O_Lyso_40 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 728 - O_Lyso_40 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 735 - O_Lyso_40 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 746 - O_Lyso_40 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 757 - O_Lyso_40 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 762 - O_Lyso_40 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 767 - O_Lyso_40 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 772 - O_Lyso_40 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 780 - O_Lyso_40 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 785 - O_Lyso_40 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 788 - O_Lyso_40 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 796 - O_Lyso_40 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 803 - O_Lyso_40 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 814 - O_Lyso_40 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 820 - O_Lyso_40 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 823 - O_Lyso_40 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 831 - O_Lyso_40 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 835 - O_Lyso_40 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 841 - O_Lyso_40 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 842 - O_Lyso_40 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 844 - O_Lyso_40 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 851 - O_Lyso_40 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 855 - O_Lyso_40 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 862 - O_Lyso_40 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 867 - O_Lyso_40 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 871 - O_Lyso_40 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 882 - O_Lyso_40 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 889 - O_Lyso_40 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 894 - O_Lyso_40 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 897 - O_Lyso_40 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 903 - O_Lyso_40 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 911 - O_Lyso_40 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 922 - O_Lyso_40 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 930 - O_Lyso_40 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 938 - O_Lyso_40 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 944 - O_Lyso_40 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 947 - O_Lyso_40 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 953 - O_Lyso_40 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 956 - O_Lyso_40 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 965 - O_Lyso_40 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 976 - O_Lyso_40 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 990 - O_Lyso_40 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 995 - O_Lyso_40 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 996 - O_Lyso_40 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 998 - O_Lyso_40 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1004 - O_Lyso_40 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1005 - O_Lyso_40 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1007 - O_Lyso_40 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1012 - O_Lyso_40 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1017 - O_Lyso_40 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1024 - O_Lyso_40 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1029 - O_Lyso_40 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1032 - O_Lyso_40 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1040 - O_Lyso_40 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1045 - O_Lyso_40 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1054 - O_Lyso_40 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1060 - O_Lyso_40 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1071 - O_Lyso_40 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1085 - O_Lyso_40 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1097 - O_Lyso_40 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1102 - O_Lyso_40 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1105 - O_Lyso_40 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1111 - O_Lyso_40 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1114 - O_Lyso_40 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1121 - O_Lyso_40 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1128 - O_Lyso_40 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1133 - O_Lyso_40 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1136 - O_Lyso_40 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1147 - O_Lyso_40 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1152 - O_Lyso_40 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1161 - O_Lyso_40 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1172 - O_Lyso_40 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1179 - O_Lyso_40 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1187 - O_Lyso_40 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1194 - O_Lyso_40 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1201 - O_Lyso_40 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1206 - O_Lyso_40 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1217 - O_Lyso_40 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1224 - O_Lyso_40 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1228 - O_Lyso_40 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1235 - O_Lyso_40 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1249 - O_Lyso_40 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1254 - O_Lyso_40 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1255 - O_Lyso_40 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1257 - O_Lyso_40 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1262 - O_Lyso_40 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 325 1274 - O_Lyso_40 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1283 - O_Lyso_40 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 325 1284 - N_Lyso_41 CA_Lyso_42 1 0.000000e+00 4.792994e-06 ; 0.360344 -4.792994e-06 9.999993e-01 9.999000e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 326 332 - N_Lyso_41 CB_Lyso_42 1 0.000000e+00 4.650019e-06 ; 0.359436 -4.650019e-06 2.935714e-01 1.965185e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 326 333 - N_Lyso_41 C_Lyso_42 1 2.325737e-03 1.171283e-05 ; 0.414016 1.154514e-01 3.456129e-01 3.661004e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 326 334 - N_Lyso_41 N_Lyso_43 1 3.375477e-03 1.103433e-05 ; 0.385243 2.581455e-01 6.739798e-01 4.452485e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 326 336 - N_Lyso_41 CA_Lyso_43 1 1.238391e-02 1.289953e-04 ; 0.467325 2.972223e-01 6.600392e-01 2.039485e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 326 337 - N_Lyso_41 CB_Lyso_43 1 6.273567e-03 4.918954e-05 ; 0.445718 2.000305e-01 6.575893e-02 9.586900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 326 338 - N_Lyso_41 N_Lyso_44 1 2.286281e-03 9.021948e-06 ; 0.397523 1.448434e-01 2.248529e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 326 345 - N_Lyso_41 CA_Lyso_44 1 1.098148e-02 1.256515e-04 ; 0.474698 2.399352e-01 1.428732e-01 3.774275e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 326 346 - N_Lyso_41 CB_Lyso_44 1 7.887362e-03 5.158801e-05 ; 0.432450 3.014775e-01 4.727987e-01 1.169260e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 326 347 - N_Lyso_41 OG_Lyso_44 1 2.466779e-03 5.440160e-06 ; 0.360784 2.796333e-01 3.091734e-01 6.172750e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 326 348 - CA_Lyso_41 CB_Lyso_42 1 0.000000e+00 4.033058e-05 ; 0.430331 -4.033058e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 327 333 - CA_Lyso_41 C_Lyso_42 1 0.000000e+00 9.288348e-06 ; 0.380769 -9.288348e-06 9.999991e-01 9.999920e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 327 334 - CA_Lyso_41 O_Lyso_42 1 0.000000e+00 5.030000e-05 ; 0.438326 -5.030000e-05 1.087965e-01 6.602598e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 327 335 - CA_Lyso_41 N_Lyso_43 1 0.000000e+00 5.894768e-06 ; 0.366611 -5.894768e-06 9.999974e-01 4.412213e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 327 336 - CA_Lyso_41 CA_Lyso_43 1 0.000000e+00 2.907467e-05 ; 0.418755 -2.907467e-05 1.000000e+00 4.290408e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 327 337 - CA_Lyso_41 CB_Lyso_43 1 7.375956e-03 1.451087e-04 ; 0.519572 9.373099e-02 8.693709e-01 1.404898e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 327 338 - CA_Lyso_41 CG_Lyso_43 1 0.000000e+00 4.353811e-05 ; 0.433084 -4.353811e-05 4.615750e-05 1.394815e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 327 339 - CA_Lyso_41 C_Lyso_43 1 8.073741e-03 1.034244e-04 ; 0.483717 1.575675e-01 8.338272e-01 3.894173e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 327 343 - CA_Lyso_41 N_Lyso_44 1 4.240178e-03 1.815323e-05 ; 0.402960 2.476020e-01 9.999561e-01 8.109167e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 327 345 - CA_Lyso_41 CA_Lyso_44 1 6.303942e-03 5.460144e-05 ; 0.453174 1.819535e-01 9.999938e-01 2.906673e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 327 346 - CA_Lyso_41 CB_Lyso_44 1 2.842438e-03 1.089637e-05 ; 0.395608 1.853704e-01 9.999954e-01 2.719822e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 327 347 - CA_Lyso_41 OG_Lyso_44 1 8.034546e-04 7.601751e-07 ; 0.313323 2.122995e-01 8.974715e-01 1.445928e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 327 348 - CA_Lyso_41 C_Lyso_44 1 1.571052e-02 2.219919e-04 ; 0.491690 2.779611e-01 4.556995e-01 2.047817e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 327 349 - CA_Lyso_41 N_Lyso_45 1 1.202325e-02 1.088694e-04 ; 0.456542 3.319539e-01 8.551656e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 327 351 - CA_Lyso_41 CA_Lyso_45 1 3.675556e-02 1.013546e-03 ; 0.549651 3.332288e-01 8.766318e-01 8.163175e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 327 352 - CA_Lyso_41 CB_Lyso_45 1 2.461583e-02 4.637249e-04 ; 0.515831 3.266695e-01 7.716560e-01 7.497550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 327 353 - CA_Lyso_41 CG_Lyso_45 1 1.426505e-02 1.676518e-04 ; 0.476821 3.034440e-01 8.366717e-01 2.290677e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 327 354 - CA_Lyso_41 OE1_Lyso_45 1 0.000000e+00 3.699441e-06 ; 0.352651 -3.699441e-06 1.204685e-03 2.338125e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 327 356 - CA_Lyso_41 OE2_Lyso_45 1 0.000000e+00 3.699441e-06 ; 0.352651 -3.699441e-06 1.204685e-03 2.338125e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 327 357 - CB_Lyso_41 CA_Lyso_42 1 0.000000e+00 2.409536e-05 ; 0.412250 -2.409536e-05 1.000000e+00 9.999888e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 328 332 - CB_Lyso_41 CB_Lyso_42 1 0.000000e+00 1.319445e-05 ; 0.392072 -1.319445e-05 5.848216e-01 2.684582e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 328 333 - CB_Lyso_41 C_Lyso_42 1 0.000000e+00 4.419498e-06 ; 0.357916 -4.419498e-06 1.930180e-03 4.924353e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 328 334 - CB_Lyso_41 CA_Lyso_44 1 0.000000e+00 2.026087e-04 ; 0.492291 -2.026087e-04 1.667974e-02 2.951506e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 328 346 - CB_Lyso_41 CB_Lyso_44 1 5.563612e-03 6.661407e-05 ; 0.478301 1.161683e-01 2.612078e-01 2.728613e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 328 347 - CB_Lyso_41 OG_Lyso_44 1 2.204197e-03 8.459404e-06 ; 0.395684 1.435824e-01 2.613908e-01 1.602264e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 328 348 - CB_Lyso_41 CA_Lyso_45 1 0.000000e+00 5.266587e-05 ; 0.440008 -5.266587e-05 4.450000e-07 1.404265e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 328 352 - CB_Lyso_41 CB_Lyso_45 1 0.000000e+00 1.360365e-05 ; 0.393071 -1.360365e-05 6.788800e-04 2.244860e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 328 353 - CB_Lyso_41 CG_Lyso_45 1 9.995915e-03 1.162587e-04 ; 0.475993 2.148620e-01 3.355175e-01 5.142817e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 328 354 - CB_Lyso_41 CD_Lyso_45 1 0.000000e+00 6.489989e-06 ; 0.369562 -6.489989e-06 3.727875e-04 4.396290e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 328 355 - CB_Lyso_41 OE1_Lyso_45 1 0.000000e+00 1.518891e-06 ; 0.327437 -1.518891e-06 5.381300e-04 2.765542e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 328 356 - CB_Lyso_41 OE2_Lyso_45 1 0.000000e+00 1.518891e-06 ; 0.327437 -1.518891e-06 5.381300e-04 2.765542e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 328 357 - C_Lyso_41 O_Lyso_42 1 0.000000e+00 5.626173e-06 ; 0.365189 -5.626173e-06 9.999940e-01 8.561972e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 329 335 - C_Lyso_41 N_Lyso_43 1 0.000000e+00 1.628571e-06 ; 0.329345 -1.628571e-06 9.999916e-01 9.203320e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 329 336 - C_Lyso_41 CA_Lyso_43 1 0.000000e+00 4.647124e-06 ; 0.359417 -4.647124e-06 9.999858e-01 7.440686e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 329 337 - C_Lyso_41 CB_Lyso_43 1 0.000000e+00 1.236965e-05 ; 0.389969 -1.236965e-05 6.359642e-01 1.728041e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 329 338 - C_Lyso_41 C_Lyso_43 1 2.781436e-03 1.229916e-05 ; 0.405136 1.572544e-01 9.790226e-01 4.600189e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 329 343 - C_Lyso_41 N_Lyso_44 1 1.440455e-03 2.222491e-06 ; 0.339930 2.333993e-01 9.997931e-01 1.068680e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 329 345 - C_Lyso_41 CA_Lyso_44 1 3.762401e-03 1.649992e-05 ; 0.404578 2.144808e-01 9.999617e-01 1.544147e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 329 346 - C_Lyso_41 CB_Lyso_44 1 2.913914e-03 9.813214e-06 ; 0.387159 2.163129e-01 9.982898e-01 1.487612e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 329 347 - C_Lyso_41 OG_Lyso_44 1 9.017656e-04 9.750788e-07 ; 0.320374 2.084911e-01 5.115934e-01 8.875907e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 329 348 - C_Lyso_41 C_Lyso_44 1 7.704520e-03 4.641018e-05 ; 0.426558 3.197555e-01 6.745815e-01 4.933525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 329 349 - C_Lyso_41 N_Lyso_45 1 3.307773e-03 8.052324e-06 ; 0.366773 3.396957e-01 9.941011e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 329 351 - C_Lyso_41 CA_Lyso_45 1 1.117043e-02 9.182956e-05 ; 0.449247 3.397013e-01 9.942090e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 329 352 - C_Lyso_41 CB_Lyso_45 1 6.340507e-03 2.959090e-05 ; 0.408795 3.396486e-01 9.931900e-01 2.501350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 329 353 - C_Lyso_41 CG_Lyso_45 1 4.628155e-03 1.615001e-05 ; 0.389458 3.315760e-01 8.489055e-01 2.561100e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 329 354 - C_Lyso_41 OE1_Lyso_45 1 0.000000e+00 7.524013e-07 ; 0.308819 -7.524013e-07 5.924825e-04 1.272350e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 329 356 - C_Lyso_41 OE2_Lyso_45 1 0.000000e+00 7.524013e-07 ; 0.308819 -7.524013e-07 5.924825e-04 1.272350e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 329 357 - O_Lyso_41 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 330 - O_Lyso_41 CB_Lyso_42 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999959e-01 9.992254e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 330 333 - O_Lyso_41 C_Lyso_42 1 0.000000e+00 4.291408e-07 ; 0.294702 -4.291408e-07 9.999977e-01 9.831375e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 330 334 - O_Lyso_41 O_Lyso_42 1 0.000000e+00 2.482247e-06 ; 0.341117 -2.482247e-06 1.000000e+00 8.698381e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 330 335 - O_Lyso_41 N_Lyso_43 1 0.000000e+00 1.831927e-06 ; 0.332590 -1.831927e-06 9.988657e-01 5.915277e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 330 336 - O_Lyso_41 CA_Lyso_43 1 0.000000e+00 3.587686e-06 ; 0.351750 -3.587686e-06 9.942107e-01 4.457145e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 330 337 - O_Lyso_41 CB_Lyso_43 1 0.000000e+00 3.754562e-05 ; 0.427773 -3.754562e-05 6.600157e-03 1.574407e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 330 338 - O_Lyso_41 C_Lyso_43 1 1.375129e-03 2.668778e-06 ; 0.353179 1.771391e-01 9.182050e-01 2.930868e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 330 343 - O_Lyso_41 O_Lyso_43 1 2.176322e-03 1.324029e-05 ; 0.427263 8.943113e-02 5.099067e-01 8.958656e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 330 344 - O_Lyso_41 N_Lyso_44 1 4.046027e-04 1.863373e-07 ; 0.277894 2.196330e-01 9.940531e-01 1.388685e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 330 345 - O_Lyso_41 CA_Lyso_44 1 9.207047e-04 1.044607e-06 ; 0.322953 2.028747e-01 9.996000e-01 1.934393e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 330 346 - O_Lyso_41 CB_Lyso_44 1 7.772336e-04 7.361825e-07 ; 0.313381 2.051435e-01 9.973708e-01 1.846782e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 330 347 - O_Lyso_41 OG_Lyso_44 1 2.333264e-04 6.896296e-08 ; 0.258092 1.973567e-01 5.309040e-01 1.143758e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 330 348 - O_Lyso_41 C_Lyso_44 1 1.670255e-03 2.151514e-06 ; 0.329858 3.241614e-01 9.869502e-01 1.806115e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 330 349 - O_Lyso_41 O_Lyso_44 1 5.318264e-03 3.418061e-05 ; 0.431190 2.068712e-01 5.632591e-01 1.008501e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 330 350 - O_Lyso_41 N_Lyso_45 1 3.837075e-04 1.082630e-07 ; 0.256102 3.399855e-01 9.997185e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 330 351 - O_Lyso_41 CA_Lyso_45 1 2.167778e-03 3.455366e-06 ; 0.341780 3.399973e-01 9.999470e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 330 352 - O_Lyso_41 CB_Lyso_45 1 1.165039e-03 9.980435e-07 ; 0.308178 3.399942e-01 9.998877e-01 3.222250e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 330 353 - O_Lyso_41 CG_Lyso_45 1 9.514297e-04 6.746483e-07 ; 0.298619 3.354408e-01 9.151613e-01 2.707525e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 330 354 - O_Lyso_41 CD_Lyso_45 1 2.054263e-03 4.597608e-06 ; 0.361670 2.294670e-01 1.165591e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 330 355 - O_Lyso_41 OE1_Lyso_45 1 2.033083e-03 4.332351e-06 ; 0.358725 2.385209e-01 1.389975e-01 1.300715e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 330 356 - O_Lyso_41 OE2_Lyso_45 1 2.033083e-03 4.332351e-06 ; 0.358725 2.385209e-01 1.389975e-01 1.300715e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 330 357 - O_Lyso_41 C_Lyso_45 1 0.000000e+00 9.200927e-07 ; 0.314041 -9.200927e-07 6.386425e-04 5.570000e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 330 358 - O_Lyso_41 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 359 - O_Lyso_41 N_Lyso_46 1 0.000000e+00 8.169265e-07 ; 0.310944 -8.169265e-07 1.296000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 330 360 - O_Lyso_41 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 367 - O_Lyso_41 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 372 - O_Lyso_41 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 373 - O_Lyso_41 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 375 - O_Lyso_41 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 384 - O_Lyso_41 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 389 - O_Lyso_41 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 397 - O_Lyso_41 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 401 - O_Lyso_41 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 412 - O_Lyso_41 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 417 - O_Lyso_41 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 420 - O_Lyso_41 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 427 - O_Lyso_41 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 432 - O_Lyso_41 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 435 - O_Lyso_41 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 439 - O_Lyso_41 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 446 - O_Lyso_41 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 454 - O_Lyso_41 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 461 - O_Lyso_41 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 470 - O_Lyso_41 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 475 - O_Lyso_41 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 476 - O_Lyso_41 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 478 - O_Lyso_41 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 484 - O_Lyso_41 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 485 - O_Lyso_41 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 487 - O_Lyso_41 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 492 - O_Lyso_41 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 498 - O_Lyso_41 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 499 - O_Lyso_41 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 501 - O_Lyso_41 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 510 - O_Lyso_41 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 518 - O_Lyso_41 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 529 - O_Lyso_41 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 534 - O_Lyso_41 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 537 - O_Lyso_41 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 543 - O_Lyso_41 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 546 - O_Lyso_41 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 551 - O_Lyso_41 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 552 - O_Lyso_41 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 554 - O_Lyso_41 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 561 - O_Lyso_41 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 566 - O_Lyso_41 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 567 - O_Lyso_41 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 569 - O_Lyso_41 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 574 - O_Lyso_41 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 579 - O_Lyso_41 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 586 - O_Lyso_41 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 597 - O_Lyso_41 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 601 - O_Lyso_41 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 609 - O_Lyso_41 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 617 - O_Lyso_41 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 628 - O_Lyso_41 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 633 - O_Lyso_41 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 636 - O_Lyso_41 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 641 - O_Lyso_41 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 650 - O_Lyso_41 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 658 - O_Lyso_41 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 667 - O_Lyso_41 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 674 - O_Lyso_41 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 681 - O_Lyso_41 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 693 - O_Lyso_41 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 698 - O_Lyso_41 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 699 - O_Lyso_41 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 701 - O_Lyso_41 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 707 - O_Lyso_41 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 715 - O_Lyso_41 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 720 - O_Lyso_41 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 721 - O_Lyso_41 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 723 - O_Lyso_41 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 728 - O_Lyso_41 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 735 - O_Lyso_41 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 746 - O_Lyso_41 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 757 - O_Lyso_41 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 762 - O_Lyso_41 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 767 - O_Lyso_41 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 772 - O_Lyso_41 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 780 - O_Lyso_41 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 785 - O_Lyso_41 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 788 - O_Lyso_41 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 796 - O_Lyso_41 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 803 - O_Lyso_41 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 814 - O_Lyso_41 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 820 - O_Lyso_41 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 823 - O_Lyso_41 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 831 - O_Lyso_41 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 835 - O_Lyso_41 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 841 - O_Lyso_41 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 842 - O_Lyso_41 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 844 - O_Lyso_41 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 851 - O_Lyso_41 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 855 - O_Lyso_41 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 862 - O_Lyso_41 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 867 - O_Lyso_41 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 871 - O_Lyso_41 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 882 - O_Lyso_41 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 889 - O_Lyso_41 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 894 - O_Lyso_41 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 897 - O_Lyso_41 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 903 - O_Lyso_41 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 911 - O_Lyso_41 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 922 - O_Lyso_41 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 930 - O_Lyso_41 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 938 - O_Lyso_41 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 944 - O_Lyso_41 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 947 - O_Lyso_41 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 953 - O_Lyso_41 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 956 - O_Lyso_41 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 965 - O_Lyso_41 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 976 - O_Lyso_41 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 990 - O_Lyso_41 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 995 - O_Lyso_41 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 996 - O_Lyso_41 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 998 - O_Lyso_41 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1004 - O_Lyso_41 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1005 - O_Lyso_41 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1007 - O_Lyso_41 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1012 - O_Lyso_41 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1017 - O_Lyso_41 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1024 - O_Lyso_41 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1029 - O_Lyso_41 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1032 - O_Lyso_41 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1040 - O_Lyso_41 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1045 - O_Lyso_41 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1054 - O_Lyso_41 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1060 - O_Lyso_41 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1071 - O_Lyso_41 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1085 - O_Lyso_41 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1097 - O_Lyso_41 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1102 - O_Lyso_41 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1105 - O_Lyso_41 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1111 - O_Lyso_41 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1114 - O_Lyso_41 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1121 - O_Lyso_41 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1128 - O_Lyso_41 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1133 - O_Lyso_41 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1136 - O_Lyso_41 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1147 - O_Lyso_41 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1152 - O_Lyso_41 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1161 - O_Lyso_41 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1172 - O_Lyso_41 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1179 - O_Lyso_41 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1187 - O_Lyso_41 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1194 - O_Lyso_41 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1201 - O_Lyso_41 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1206 - O_Lyso_41 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1217 - O_Lyso_41 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1224 - O_Lyso_41 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1228 - O_Lyso_41 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1235 - O_Lyso_41 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1249 - O_Lyso_41 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1254 - O_Lyso_41 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1255 - O_Lyso_41 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1257 - O_Lyso_41 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1262 - O_Lyso_41 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 330 1274 - O_Lyso_41 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1283 - O_Lyso_41 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 330 1284 - N_Lyso_42 CA_Lyso_43 1 0.000000e+00 5.032325e-06 ; 0.361810 -5.032325e-06 1.000000e+00 9.995889e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 331 337 - N_Lyso_42 CB_Lyso_43 1 0.000000e+00 6.285563e-06 ; 0.368577 -6.285563e-06 5.967263e-01 2.411156e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 331 338 - N_Lyso_42 CG_Lyso_43 1 0.000000e+00 4.244267e-06 ; 0.356711 -4.244267e-06 1.471425e-04 1.344560e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 331 339 - N_Lyso_42 C_Lyso_43 1 1.952480e-03 9.832538e-06 ; 0.414012 9.692767e-02 3.568909e-01 5.419749e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 331 343 - N_Lyso_42 N_Lyso_44 1 2.934326e-03 9.630078e-06 ; 0.385496 2.235254e-01 6.675970e-01 8.646447e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 331 345 - N_Lyso_42 CA_Lyso_44 1 1.009902e-02 1.079525e-04 ; 0.469345 2.361923e-01 5.154822e-01 5.218727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 331 346 - N_Lyso_42 CB_Lyso_44 1 3.362440e-03 2.681337e-05 ; 0.446975 1.054138e-01 2.285571e-02 2.942880e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 331 347 - N_Lyso_42 N_Lyso_45 1 1.584441e-03 6.334569e-06 ; 0.398389 9.907754e-02 9.234310e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 331 351 - N_Lyso_42 CA_Lyso_45 1 1.057841e-02 1.223622e-04 ; 0.475559 2.286303e-01 1.146781e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 331 352 - N_Lyso_42 CB_Lyso_45 1 8.161584e-03 5.429396e-05 ; 0.433673 3.067167e-01 5.235061e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 331 353 - N_Lyso_42 CG_Lyso_45 1 7.373484e-03 4.658111e-05 ; 0.429955 2.917935e-01 3.916474e-01 7.564950e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 331 354 - CA_Lyso_42 CB_Lyso_43 1 0.000000e+00 5.201347e-05 ; 0.439551 -5.201347e-05 1.000000e+00 9.999766e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 338 - CA_Lyso_42 CG_Lyso_43 1 0.000000e+00 7.911185e-05 ; 0.455184 -7.911185e-05 9.950685e-01 8.667983e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 339 - CA_Lyso_42 CD_Lyso_43 1 0.000000e+00 2.368108e-05 ; 0.411655 -2.368108e-05 4.491832e-03 3.062305e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 340 - CA_Lyso_42 CE_Lyso_43 1 0.000000e+00 3.145529e-05 ; 0.421510 -3.145529e-05 1.914850e-04 8.109087e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 341 - CA_Lyso_42 C_Lyso_43 1 0.000000e+00 9.177464e-06 ; 0.380388 -9.177464e-06 1.000000e+00 9.999919e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 332 343 - CA_Lyso_42 O_Lyso_43 1 0.000000e+00 4.518002e-05 ; 0.434422 -4.518002e-05 1.134619e-01 6.392241e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 332 344 - CA_Lyso_42 N_Lyso_44 1 0.000000e+00 4.968708e-06 ; 0.361427 -4.968708e-06 9.999930e-01 5.123404e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 332 345 - CA_Lyso_42 CA_Lyso_44 1 0.000000e+00 2.974200e-05 ; 0.419547 -2.974200e-05 1.000000e+00 4.911372e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 332 346 - CA_Lyso_42 CB_Lyso_44 1 0.000000e+00 5.419300e-05 ; 0.441058 -5.419300e-05 5.835530e-01 1.502977e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 347 - CA_Lyso_42 OG_Lyso_44 1 0.000000e+00 2.857642e-05 ; 0.418152 -2.857642e-05 3.273510e-02 5.891579e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 332 348 - CA_Lyso_42 C_Lyso_44 1 8.398029e-03 1.134920e-04 ; 0.488050 1.553565e-01 7.208678e-01 3.514521e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 332 349 - CA_Lyso_42 N_Lyso_45 1 5.012686e-03 2.312762e-05 ; 0.408016 2.716127e-01 9.999874e-01 5.084160e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 332 351 - CA_Lyso_42 CA_Lyso_45 1 7.843374e-03 6.966080e-05 ; 0.455073 2.207788e-01 1.000000e+00 1.366212e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 332 352 - CA_Lyso_42 CB_Lyso_45 1 3.576035e-03 1.380537e-05 ; 0.396072 2.315772e-01 1.000000e+00 1.107454e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 353 - CA_Lyso_42 CG_Lyso_45 1 6.151744e-03 4.063556e-05 ; 0.433163 2.328254e-01 9.787595e-01 1.057939e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 354 - CA_Lyso_42 CD_Lyso_45 1 0.000000e+00 2.369408e-04 ; 0.498754 -2.369408e-04 6.354262e-03 3.604335e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 332 355 - CA_Lyso_42 OE1_Lyso_45 1 0.000000e+00 5.546523e-06 ; 0.364755 -5.546523e-06 3.151500e-05 2.311578e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 332 356 - CA_Lyso_42 OE2_Lyso_45 1 0.000000e+00 5.546523e-06 ; 0.364755 -5.546523e-06 3.151500e-05 2.311578e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 332 357 - CA_Lyso_42 C_Lyso_45 1 1.697851e-02 2.429317e-04 ; 0.492717 2.966572e-01 4.304962e-01 6.686625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 332 358 - CA_Lyso_42 N_Lyso_46 1 1.240238e-02 1.153648e-04 ; 0.458594 3.333318e-01 8.783889e-01 1.615975e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 332 360 - CA_Lyso_42 CA_Lyso_46 1 3.727704e-02 1.033145e-03 ; 0.550115 3.362493e-01 9.296623e-01 2.657775e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 332 361 - CA_Lyso_42 CB_Lyso_46 1 2.478167e-02 4.585039e-04 ; 0.514283 3.348562e-01 9.048162e-01 8.385600e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 332 362 - CA_Lyso_42 CG_Lyso_46 1 0.000000e+00 8.572106e-05 ; 0.458238 -8.572106e-05 6.405300e-04 4.895197e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 332 363 - CA_Lyso_42 CD2_Lyso_46 1 0.000000e+00 4.371929e-05 ; 0.433234 -4.371929e-05 1.488750e-05 3.888162e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 332 365 - CB_Lyso_42 CA_Lyso_43 1 0.000000e+00 2.496011e-05 ; 0.413464 -2.496011e-05 9.999974e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 333 337 - CB_Lyso_42 CB_Lyso_43 1 0.000000e+00 1.840799e-05 ; 0.403104 -1.840799e-05 8.741209e-01 4.657863e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 338 - CB_Lyso_42 CG_Lyso_43 1 3.462422e-03 4.018157e-05 ; 0.475818 7.458870e-02 7.434426e-01 1.743188e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 339 - CB_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.214192e-05 ; 0.389365 -1.214192e-05 9.551500e-05 3.119002e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 340 - CB_Lyso_42 CE_Lyso_43 1 0.000000e+00 1.452572e-05 ; 0.395225 -1.452572e-05 7.087500e-06 1.435642e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 341 - CB_Lyso_42 C_Lyso_43 1 0.000000e+00 4.555556e-06 ; 0.358821 -4.555556e-06 1.557012e-03 4.914766e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 333 343 - CB_Lyso_42 CA_Lyso_45 1 0.000000e+00 1.819732e-04 ; 0.487904 -1.819732e-04 8.689137e-03 1.595503e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 333 352 - CB_Lyso_42 CB_Lyso_45 1 8.127059e-03 1.018671e-04 ; 0.481966 1.620962e-01 2.547819e-01 1.089589e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 353 - CB_Lyso_42 CG_Lyso_45 1 0.000000e+00 1.461380e-04 ; 0.479068 -1.461380e-04 2.841741e-02 1.237200e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 354 - CB_Lyso_42 CB_Lyso_46 1 0.000000e+00 1.785454e-05 ; 0.402080 -1.785454e-05 7.034000e-05 2.667665e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 333 362 - C_Lyso_42 CG_Lyso_43 1 0.000000e+00 2.875088e-05 ; 0.418364 -2.875088e-05 9.999988e-01 9.998039e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 339 - C_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.578392e-03 4.259516e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 340 - C_Lyso_42 CE_Lyso_43 1 0.000000e+00 7.618983e-06 ; 0.374534 -7.618983e-06 5.276000e-05 8.337799e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 341 - C_Lyso_42 O_Lyso_43 1 0.000000e+00 4.182483e-06 ; 0.356276 -4.182483e-06 9.999958e-01 8.836573e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 334 344 - C_Lyso_42 N_Lyso_44 1 0.000000e+00 1.496610e-06 ; 0.327034 -1.496610e-06 1.000000e+00 9.463389e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 334 345 - C_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.472207e-06 ; 0.364346 -5.472207e-06 1.000000e+00 7.711519e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 334 346 - C_Lyso_42 CB_Lyso_44 1 0.000000e+00 1.421421e-05 ; 0.394512 -1.421421e-05 3.346692e-01 1.911397e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 347 - C_Lyso_42 OG_Lyso_44 1 0.000000e+00 8.275912e-07 ; 0.311280 -8.275912e-07 1.554197e-03 6.412525e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 334 348 - C_Lyso_42 C_Lyso_44 1 3.192095e-03 1.565311e-05 ; 0.412181 1.627387e-01 9.703079e-01 4.098050e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 334 349 - C_Lyso_42 N_Lyso_45 1 1.809574e-03 3.018987e-06 ; 0.344388 2.711636e-01 1.000000e+00 5.128820e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 334 351 - C_Lyso_42 CA_Lyso_45 1 4.583659e-03 2.026862e-05 ; 0.405137 2.591435e-01 1.000000e+00 6.479290e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 334 352 - C_Lyso_42 CB_Lyso_45 1 3.710639e-03 1.240330e-05 ; 0.386677 2.775238e-01 9.999450e-01 4.531912e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 353 - C_Lyso_42 CG_Lyso_45 1 7.484659e-03 6.051686e-05 ; 0.448006 2.314236e-01 6.123712e-01 6.802012e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 354 - C_Lyso_42 C_Lyso_45 1 7.783276e-03 4.670392e-05 ; 0.426283 3.242736e-01 7.365294e-01 4.393250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 334 358 - C_Lyso_42 N_Lyso_46 1 3.208166e-03 7.568634e-06 ; 0.364860 3.399665e-01 9.993487e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 334 360 - C_Lyso_42 CA_Lyso_46 1 1.060737e-02 8.274091e-05 ; 0.445334 3.399659e-01 9.993377e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 334 361 - C_Lyso_42 CB_Lyso_46 1 5.591407e-03 2.298890e-05 ; 0.400251 3.399883e-01 9.997724e-01 1.580000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 334 362 - C_Lyso_42 CG_Lyso_46 1 1.402994e-02 2.083433e-04 ; 0.495778 2.361959e-01 1.328532e-01 2.167600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 334 363 - O_Lyso_42 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 335 - O_Lyso_42 CB_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999717e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 338 - O_Lyso_42 CG_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.961877e-01 6.540441e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 339 - O_Lyso_42 CD_Lyso_43 1 0.000000e+00 5.759110e-06 ; 0.365900 -5.759110e-06 5.400000e-07 1.515772e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 340 - O_Lyso_42 C_Lyso_43 1 0.000000e+00 4.621881e-07 ; 0.296530 -4.621881e-07 1.000000e+00 9.791451e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 335 343 - O_Lyso_42 O_Lyso_43 1 0.000000e+00 2.573917e-06 ; 0.342150 -2.573917e-06 1.000000e+00 8.586435e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 335 344 - O_Lyso_42 N_Lyso_44 1 0.000000e+00 4.217164e-06 ; 0.356521 -4.217164e-06 9.999177e-01 6.153578e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 335 345 - O_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.778775e-06 ; 0.366004 -5.778775e-06 9.991089e-01 4.623301e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 335 346 - O_Lyso_42 CB_Lyso_44 1 0.000000e+00 2.391618e-06 ; 0.340062 -2.391618e-06 6.842225e-04 1.749736e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 347 - O_Lyso_42 OG_Lyso_44 1 0.000000e+00 6.632754e-07 ; 0.305591 -6.632754e-07 5.192500e-05 9.997032e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 335 348 - O_Lyso_42 C_Lyso_44 1 1.816193e-03 4.335186e-06 ; 0.365573 1.902200e-01 8.960357e-01 2.217754e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 335 349 - O_Lyso_42 O_Lyso_44 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.434624e-01 8.623481e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 335 350 - O_Lyso_42 N_Lyso_45 1 5.956441e-04 3.272302e-07 ; 0.286183 2.710568e-01 9.997223e-01 5.138057e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 335 351 - O_Lyso_42 CA_Lyso_45 1 1.257165e-03 1.564759e-06 ; 0.327976 2.525092e-01 1.000000e+00 7.371475e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 335 352 - O_Lyso_42 CB_Lyso_45 1 1.066808e-03 1.110607e-06 ; 0.318356 2.561838e-01 9.999550e-01 6.862817e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 353 - O_Lyso_42 CG_Lyso_45 1 3.588223e-03 1.512436e-05 ; 0.401914 2.128246e-01 5.333275e-01 8.505215e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 354 - O_Lyso_42 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 356 - O_Lyso_42 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 357 - O_Lyso_42 C_Lyso_45 1 1.809491e-03 2.407751e-06 ; 0.331647 3.399704e-01 9.994255e-01 2.503025e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 335 358 - O_Lyso_42 O_Lyso_45 1 6.173203e-03 4.013345e-05 ; 0.432015 2.373857e-01 5.894436e-01 5.830617e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 335 359 - O_Lyso_42 N_Lyso_46 1 3.948524e-04 1.146386e-07 ; 0.257325 3.400000e-01 9.999992e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 335 360 - O_Lyso_42 CA_Lyso_46 1 2.067789e-03 3.143937e-06 ; 0.339100 3.399998e-01 9.999966e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 335 361 - O_Lyso_42 CB_Lyso_46 1 1.014742e-03 7.571343e-07 ; 0.301164 3.399998e-01 9.999969e-01 2.438725e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 335 362 - O_Lyso_42 CG_Lyso_46 1 8.318066e-03 5.206745e-05 ; 0.429296 3.322144e-01 8.595086e-01 1.176265e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 335 363 - O_Lyso_42 CD1_Lyso_46 1 0.000000e+00 2.543763e-06 ; 0.341814 -2.543763e-06 1.392000e-05 2.783675e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 335 364 - O_Lyso_42 CD2_Lyso_46 1 3.247833e-03 1.597773e-05 ; 0.412401 1.650489e-01 3.330686e-02 1.216865e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 335 365 - O_Lyso_42 C_Lyso_46 1 0.000000e+00 1.299368e-06 ; 0.323205 -1.299368e-06 3.078500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 335 366 - O_Lyso_42 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 367 - O_Lyso_42 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 372 - O_Lyso_42 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 373 - O_Lyso_42 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 375 - O_Lyso_42 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 384 - O_Lyso_42 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 389 - O_Lyso_42 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 397 - O_Lyso_42 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 401 - O_Lyso_42 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 412 - O_Lyso_42 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 417 - O_Lyso_42 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 420 - O_Lyso_42 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 427 - O_Lyso_42 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 432 - O_Lyso_42 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 435 - O_Lyso_42 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 439 - O_Lyso_42 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 446 - O_Lyso_42 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 454 - O_Lyso_42 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 461 - O_Lyso_42 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 470 - O_Lyso_42 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 475 - O_Lyso_42 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 476 - O_Lyso_42 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 478 - O_Lyso_42 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 484 - O_Lyso_42 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 485 - O_Lyso_42 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 487 - O_Lyso_42 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 492 - O_Lyso_42 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 498 - O_Lyso_42 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 499 - O_Lyso_42 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 501 - O_Lyso_42 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 510 - O_Lyso_42 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 518 - O_Lyso_42 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 529 - O_Lyso_42 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 534 - O_Lyso_42 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 537 - O_Lyso_42 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 543 - O_Lyso_42 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 546 - O_Lyso_42 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 551 - O_Lyso_42 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 552 - O_Lyso_42 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 554 - O_Lyso_42 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 561 - O_Lyso_42 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 566 - O_Lyso_42 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 567 - O_Lyso_42 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 569 - O_Lyso_42 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 574 - O_Lyso_42 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 579 - O_Lyso_42 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 586 - O_Lyso_42 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 597 - O_Lyso_42 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 601 - O_Lyso_42 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 609 - O_Lyso_42 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 617 - O_Lyso_42 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 628 - O_Lyso_42 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 633 - O_Lyso_42 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 636 - O_Lyso_42 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 641 - O_Lyso_42 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 650 - O_Lyso_42 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 658 - O_Lyso_42 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 667 - O_Lyso_42 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 674 - O_Lyso_42 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 681 - O_Lyso_42 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 693 - O_Lyso_42 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 698 - O_Lyso_42 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 699 - O_Lyso_42 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 701 - O_Lyso_42 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 707 - O_Lyso_42 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 715 - O_Lyso_42 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 720 - O_Lyso_42 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 721 - O_Lyso_42 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 723 - O_Lyso_42 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 728 - O_Lyso_42 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 735 - O_Lyso_42 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 746 - O_Lyso_42 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 757 - O_Lyso_42 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 762 - O_Lyso_42 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 767 - O_Lyso_42 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 772 - O_Lyso_42 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 780 - O_Lyso_42 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 785 - O_Lyso_42 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 788 - O_Lyso_42 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 796 - O_Lyso_42 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 803 - O_Lyso_42 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 814 - O_Lyso_42 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 820 - O_Lyso_42 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 823 - O_Lyso_42 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 831 - O_Lyso_42 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 835 - O_Lyso_42 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 841 - O_Lyso_42 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 842 - O_Lyso_42 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 844 - O_Lyso_42 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 851 - O_Lyso_42 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 855 - O_Lyso_42 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 862 - O_Lyso_42 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 867 - O_Lyso_42 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 871 - O_Lyso_42 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 882 - O_Lyso_42 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 889 - O_Lyso_42 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 894 - O_Lyso_42 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 897 - O_Lyso_42 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 903 - O_Lyso_42 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 911 - O_Lyso_42 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 922 - O_Lyso_42 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 930 - O_Lyso_42 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 938 - O_Lyso_42 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 944 - O_Lyso_42 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 947 - O_Lyso_42 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 953 - O_Lyso_42 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 956 - O_Lyso_42 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 965 - O_Lyso_42 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 976 - O_Lyso_42 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 990 - O_Lyso_42 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 995 - O_Lyso_42 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 996 - O_Lyso_42 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 998 - O_Lyso_42 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1004 - O_Lyso_42 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1005 - O_Lyso_42 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1007 - O_Lyso_42 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1012 - O_Lyso_42 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1017 - O_Lyso_42 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1024 - O_Lyso_42 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1029 - O_Lyso_42 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1032 - O_Lyso_42 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1040 - O_Lyso_42 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1045 - O_Lyso_42 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1054 - O_Lyso_42 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1060 - O_Lyso_42 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1071 - O_Lyso_42 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1085 - O_Lyso_42 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1097 - O_Lyso_42 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1102 - O_Lyso_42 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1105 - O_Lyso_42 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1111 - O_Lyso_42 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1114 - O_Lyso_42 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1121 - O_Lyso_42 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1128 - O_Lyso_42 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1133 - O_Lyso_42 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1136 - O_Lyso_42 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1147 - O_Lyso_42 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1152 - O_Lyso_42 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1161 - O_Lyso_42 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1172 - O_Lyso_42 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1179 - O_Lyso_42 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1187 - O_Lyso_42 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1194 - O_Lyso_42 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1201 - O_Lyso_42 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1206 - O_Lyso_42 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1217 - O_Lyso_42 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1224 - O_Lyso_42 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1228 - O_Lyso_42 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1235 - O_Lyso_42 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1249 - O_Lyso_42 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1254 - O_Lyso_42 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1255 - O_Lyso_42 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1257 - O_Lyso_42 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1262 - O_Lyso_42 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 335 1274 - O_Lyso_42 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1283 - O_Lyso_42 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 335 1284 - N_Lyso_43 CD_Lyso_43 1 0.000000e+00 2.462463e-05 ; 0.412998 -2.462463e-05 9.992218e-01 9.460820e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 340 - N_Lyso_43 CE_Lyso_43 1 0.000000e+00 1.162087e-05 ; 0.387945 -1.162087e-05 1.327589e-01 2.803981e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 341 - N_Lyso_43 NZ_Lyso_43 1 0.000000e+00 1.706413e-06 ; 0.330629 -1.706413e-06 7.143250e-05 3.999150e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 336 342 - N_Lyso_43 CA_Lyso_44 1 0.000000e+00 5.243690e-06 ; 0.363053 -5.243690e-06 9.999920e-01 9.999731e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 336 346 - N_Lyso_43 CB_Lyso_44 1 0.000000e+00 6.245407e-06 ; 0.368381 -6.245407e-06 3.319687e-01 2.348407e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 347 - N_Lyso_43 OG_Lyso_44 1 0.000000e+00 5.560753e-07 ; 0.301135 -5.560753e-07 2.235850e-04 3.363185e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 336 348 - N_Lyso_43 C_Lyso_44 1 1.503592e-03 7.713252e-06 ; 0.415290 7.327617e-02 2.348993e-01 5.650187e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 336 349 - N_Lyso_43 N_Lyso_45 1 3.254829e-03 1.077678e-05 ; 0.386065 2.457579e-01 6.519938e-01 5.480402e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 336 351 - N_Lyso_43 CA_Lyso_45 1 1.197427e-02 1.273287e-04 ; 0.468935 2.815217e-01 5.973163e-01 2.504650e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 336 352 - N_Lyso_43 CB_Lyso_45 1 4.703839e-03 3.721511e-05 ; 0.446387 1.486366e-01 2.420648e-02 1.124160e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 353 - N_Lyso_43 CG_Lyso_45 1 0.000000e+00 6.718457e-06 ; 0.370629 -6.718457e-06 9.505000e-06 2.260922e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 354 - N_Lyso_43 N_Lyso_46 1 2.385072e-03 9.434721e-06 ; 0.397684 1.507349e-01 2.521462e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 336 360 - N_Lyso_43 CA_Lyso_46 1 1.192514e-02 1.362801e-04 ; 0.474600 2.608763e-01 2.146836e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 336 361 - N_Lyso_43 CB_Lyso_46 1 8.179423e-03 5.097116e-05 ; 0.428977 3.281412e-01 7.940586e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 362 - N_Lyso_43 CG_Lyso_46 1 0.000000e+00 8.992408e-06 ; 0.379743 -8.992408e-06 3.903200e-04 7.150500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 336 363 - N_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.734981e-06 ; 0.352932 -3.734981e-06 1.230850e-04 4.274800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 336 365 - N_Lyso_43 CA_Lyso_56 1 0.000000e+00 5.523035e-06 ; 0.364626 -5.523035e-06 4.853750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 336 437 - CA_Lyso_43 CE_Lyso_43 1 0.000000e+00 7.895915e-05 ; 0.455111 -7.895915e-05 9.999933e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 341 - CA_Lyso_43 NZ_Lyso_43 1 0.000000e+00 8.594380e-05 ; 0.458337 -8.594380e-05 2.299642e-02 6.130626e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 337 342 - CA_Lyso_43 CB_Lyso_44 1 0.000000e+00 5.110043e-05 ; 0.438903 -5.110043e-05 1.000000e+00 9.999945e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 347 - CA_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.571893e-05 ; 0.397834 -1.571893e-05 6.539961e-01 6.572488e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 337 348 - CA_Lyso_43 C_Lyso_44 1 0.000000e+00 1.096858e-05 ; 0.386082 -1.096858e-05 9.999950e-01 9.999887e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 349 - CA_Lyso_43 O_Lyso_44 1 0.000000e+00 6.787722e-05 ; 0.449411 -6.787722e-05 4.060013e-02 7.340979e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 337 350 - CA_Lyso_43 N_Lyso_45 1 0.000000e+00 4.907630e-06 ; 0.361054 -4.907630e-06 1.000000e+00 4.293801e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 337 351 - CA_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.579581e-05 ; 0.414600 -2.579581e-05 9.999975e-01 4.218415e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 352 - CA_Lyso_43 CB_Lyso_45 1 7.728316e-03 1.617366e-04 ; 0.524953 9.232122e-02 7.503931e-01 1.246333e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 353 - CA_Lyso_43 CG_Lyso_45 1 0.000000e+00 3.485413e-05 ; 0.425129 -3.485413e-05 2.745200e-04 1.392632e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 354 - CA_Lyso_43 C_Lyso_45 1 9.707985e-03 1.265323e-04 ; 0.485116 1.862074e-01 8.422844e-01 2.253892e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 358 - CA_Lyso_43 N_Lyso_46 1 5.741324e-03 2.423736e-05 ; 0.402018 3.399999e-01 9.999977e-01 1.214455e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 337 360 - CA_Lyso_43 CA_Lyso_46 1 8.358157e-03 6.834668e-05 ; 0.448850 2.555310e-01 1.000000e+00 6.950802e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 361 - CA_Lyso_43 CB_Lyso_46 1 3.588210e-03 1.181905e-05 ; 0.385731 2.723410e-01 1.000000e+00 5.012727e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 362 - CA_Lyso_43 CG_Lyso_46 1 1.307980e-02 1.822922e-04 ; 0.490563 2.346248e-01 9.998654e-01 1.043590e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 363 - CA_Lyso_43 CD1_Lyso_46 1 0.000000e+00 3.485055e-05 ; 0.425126 -3.485055e-05 1.770825e-04 3.911530e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 337 364 - CA_Lyso_43 CD2_Lyso_46 1 1.191379e-02 1.415050e-04 ; 0.477662 2.507657e-01 9.411958e-01 7.177248e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 337 365 - CA_Lyso_43 C_Lyso_46 1 1.716258e-02 2.471254e-04 ; 0.493237 2.979805e-01 4.417173e-01 4.053450e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 366 - CA_Lyso_43 N_Lyso_47 1 1.221234e-02 1.117063e-04 ; 0.457313 3.337797e-01 8.860735e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 337 368 - CA_Lyso_43 CA_Lyso_47 1 3.742301e-02 1.047564e-03 ; 0.551028 3.342234e-01 8.937505e-01 2.497925e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 369 - CA_Lyso_43 CB_Lyso_47 1 2.548184e-02 4.984949e-04 ; 0.519085 3.256423e-01 7.563961e-01 3.422500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 370 - CA_Lyso_43 CG_Lyso_47 1 1.278391e-02 1.219888e-04 ; 0.460549 3.349250e-01 9.060280e-01 1.545775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 371 - CA_Lyso_43 OD1_Lyso_47 1 7.062647e-03 4.541150e-05 ; 0.431221 2.746055e-01 2.803767e-01 2.298800e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 337 372 - CA_Lyso_43 OD2_Lyso_47 1 7.062647e-03 4.541150e-05 ; 0.431221 2.746055e-01 2.803767e-01 2.298800e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 337 373 - CA_Lyso_43 CA_Lyso_54 1 0.000000e+00 1.063668e-04 ; 0.466553 -1.063668e-04 2.193750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 422 - CA_Lyso_43 CB_Lyso_54 1 2.747638e-02 8.975979e-04 ; 0.565397 2.102699e-01 8.024661e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 423 - CA_Lyso_43 OG1_Lyso_54 1 8.765945e-03 7.429386e-05 ; 0.451536 2.585738e-01 2.052836e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 337 424 - CA_Lyso_43 N_Lyso_55 1 0.000000e+00 1.157730e-05 ; 0.387823 -1.157730e-05 4.089000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 337 428 - CA_Lyso_43 CA_Lyso_55 1 3.163280e-02 8.479792e-04 ; 0.547068 2.950054e-01 4.168886e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 337 429 - CA_Lyso_43 CB_Lyso_55 1 0.000000e+00 4.791960e-05 ; 0.436559 -4.791960e-05 4.732250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 430 - CA_Lyso_43 OD1_Lyso_55 1 0.000000e+00 6.417740e-06 ; 0.369217 -6.417740e-06 3.659500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 337 432 - CA_Lyso_43 ND2_Lyso_55 1 0.000000e+00 1.757371e-05 ; 0.401549 -1.757371e-05 1.355575e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 337 433 - CA_Lyso_43 C_Lyso_55 1 9.537108e-03 1.227111e-04 ; 0.484073 1.853060e-01 4.938622e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 434 - CA_Lyso_43 O_Lyso_55 1 0.000000e+00 5.492056e-06 ; 0.364456 -5.492056e-06 1.597150e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 337 435 - CA_Lyso_43 N_Lyso_56 1 1.068959e-02 9.571372e-05 ; 0.455689 2.984611e-01 4.458643e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 337 436 - CA_Lyso_43 CA_Lyso_56 1 1.805627e-02 2.436060e-04 ; 0.487914 3.345863e-01 9.000809e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 337 437 - CA_Lyso_43 C_Lyso_56 1 0.000000e+00 1.856481e-05 ; 0.403389 -1.856481e-05 8.239250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 337 438 - CB_Lyso_43 NZ_Lyso_43 1 0.000000e+00 2.601415e-05 ; 0.414891 -2.601415e-05 9.997327e-01 9.983800e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 338 342 - CB_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.677324e-05 ; 0.415887 -2.677324e-05 1.000000e+00 9.999963e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 338 346 - CB_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.827656e-05 ; 0.402863 -1.827656e-05 9.661024e-01 4.875075e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 338 347 - CB_Lyso_43 OG_Lyso_44 1 0.000000e+00 7.475434e-06 ; 0.373941 -7.475434e-06 6.212117e-02 5.320784e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 338 348 - CB_Lyso_43 C_Lyso_44 1 0.000000e+00 1.021089e-04 ; 0.464967 -1.021089e-04 2.017056e-02 5.735036e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 338 349 - CB_Lyso_43 CA_Lyso_46 1 9.367057e-03 2.227528e-04 ; 0.536253 9.847437e-02 6.015551e-02 8.864560e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 338 361 - CB_Lyso_43 CB_Lyso_46 1 1.257375e-02 1.699473e-04 ; 0.488062 2.325708e-01 6.057957e-01 6.580530e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 338 362 - CB_Lyso_43 CG_Lyso_46 1 0.000000e+00 2.047913e-04 ; 0.492730 -2.047913e-04 3.890260e-02 1.319723e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 338 363 - CB_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.227521e-04 ; 0.472156 -1.227521e-04 2.254938e-02 1.062812e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 338 365 - CB_Lyso_43 CA_Lyso_47 1 0.000000e+00 5.738048e-05 ; 0.443163 -5.738048e-05 6.625000e-06 9.535925e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 338 369 - CB_Lyso_43 CG_Lyso_47 1 9.678145e-03 8.839675e-05 ; 0.457201 2.649036e-01 2.321719e-01 9.875350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 338 371 - CB_Lyso_43 OD1_Lyso_47 1 3.105382e-03 1.365677e-05 ; 0.404767 1.765315e-01 4.163943e-02 7.095775e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 338 372 - CB_Lyso_43 OD2_Lyso_47 1 3.105382e-03 1.365677e-05 ; 0.404767 1.765315e-01 4.163943e-02 7.095775e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 338 373 - CB_Lyso_43 ND2_Lyso_53 1 0.000000e+00 1.098937e-05 ; 0.386143 -1.098937e-05 1.037500e-05 2.496525e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 338 418 - CB_Lyso_43 OG1_Lyso_54 1 3.031831e-03 1.956405e-05 ; 0.431478 1.174604e-01 1.320225e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 338 424 - CB_Lyso_43 CA_Lyso_55 1 1.755919e-02 2.382734e-04 ; 0.488384 3.234995e-01 7.255263e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 338 429 - CB_Lyso_43 CG_Lyso_55 1 0.000000e+00 7.179699e-06 ; 0.372685 -7.179699e-06 5.562925e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 338 431 - CB_Lyso_43 C_Lyso_55 1 7.972517e-03 6.037145e-05 ; 0.443138 2.632082e-01 2.246421e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 338 434 - CB_Lyso_43 N_Lyso_56 1 6.667289e-03 3.677148e-05 ; 0.420333 3.022230e-01 4.797029e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 338 436 - CB_Lyso_43 CA_Lyso_56 1 1.325668e-02 1.353624e-04 ; 0.465776 3.245723e-01 7.408204e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 338 437 - CB_Lyso_43 C_Lyso_56 1 0.000000e+00 1.255502e-05 ; 0.390452 -1.255502e-05 2.035000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 338 438 - CG_Lyso_43 O_Lyso_43 1 0.000000e+00 2.815677e-05 ; 0.417637 -2.815677e-05 9.945503e-01 9.671571e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 339 344 - CG_Lyso_43 N_Lyso_44 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.995918e-01 9.845005e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 339 345 - CG_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.385554e-04 ; 0.513810 -3.385554e-04 5.687901e-01 7.818024e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 346 - CG_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.672001e-05 ; 0.399886 -1.672001e-05 3.170525e-04 1.479130e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 339 347 - CG_Lyso_43 OG_Lyso_44 1 0.000000e+00 3.904587e-06 ; 0.354240 -3.904587e-06 1.781000e-05 2.794481e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 339 348 - CG_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.298661e-05 ; 0.391554 -1.298661e-05 1.165637e-03 7.960490e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 361 - CG_Lyso_43 CB_Lyso_46 1 9.770959e-03 1.393881e-04 ; 0.492472 1.712334e-01 1.530338e-01 5.479202e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 339 362 - CG_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.173203e-04 ; 0.470379 -1.173203e-04 3.978162e-02 1.049039e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 363 - CG_Lyso_43 CD2_Lyso_46 1 6.289338e-03 6.954664e-05 ; 0.472003 1.421915e-01 1.100082e-01 6.928107e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 339 365 - CG_Lyso_43 CA_Lyso_47 1 0.000000e+00 4.143487e-05 ; 0.431301 -4.143487e-05 1.821125e-04 1.060302e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 369 - CG_Lyso_43 CB_Lyso_47 1 0.000000e+00 1.663612e-05 ; 0.399719 -1.663612e-05 1.208555e-03 2.018010e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 339 370 - CG_Lyso_43 CG_Lyso_47 1 0.000000e+00 3.317524e-05 ; 0.423384 -3.317524e-05 5.558467e-03 2.049583e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 339 371 - CG_Lyso_43 ND2_Lyso_53 1 0.000000e+00 9.295426e-06 ; 0.380793 -9.295426e-06 6.084750e-05 2.501800e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 339 418 - CG_Lyso_43 CB_Lyso_54 1 7.599511e-03 1.495637e-04 ; 0.519605 9.653510e-02 8.788880e-03 2.501875e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 423 - CG_Lyso_43 OG1_Lyso_54 1 2.376062e-03 1.028338e-05 ; 0.403688 1.372523e-01 1.939952e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 339 424 - CG_Lyso_43 C_Lyso_54 1 0.000000e+00 8.702693e-06 ; 0.378708 -8.702693e-06 1.134750e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 339 426 - CG_Lyso_43 N_Lyso_55 1 3.630656e-03 2.410818e-05 ; 0.433541 1.366928e-01 1.918963e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 339 428 - CG_Lyso_43 CA_Lyso_55 1 1.030336e-02 7.869980e-05 ; 0.443778 3.372283e-01 9.475304e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 339 429 - CG_Lyso_43 CB_Lyso_55 1 1.050702e-02 1.488648e-04 ; 0.491910 1.853988e-01 4.947545e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 339 430 - CG_Lyso_43 CG_Lyso_55 1 3.784350e-03 3.261254e-05 ; 0.452792 1.097837e-01 1.137152e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 339 431 - CG_Lyso_43 OD1_Lyso_55 1 3.432419e-03 1.438108e-05 ; 0.401512 2.048090e-01 7.216209e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 339 432 - CG_Lyso_43 C_Lyso_55 1 4.610422e-03 1.600220e-05 ; 0.389111 3.320791e-01 8.572510e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 339 434 - CG_Lyso_43 O_Lyso_55 1 2.813166e-03 7.579801e-06 ; 0.373030 2.610195e-01 2.152820e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 339 435 - CG_Lyso_43 N_Lyso_56 1 2.836101e-03 5.948870e-06 ; 0.357782 3.380251e-01 9.623260e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 339 436 - CG_Lyso_43 CA_Lyso_56 1 3.937329e-03 1.140659e-05 ; 0.377566 3.397720e-01 9.955753e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 339 437 - CG_Lyso_43 C_Lyso_56 1 6.296419e-03 6.354379e-05 ; 0.464868 1.559747e-01 2.791916e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 339 438 - CG_Lyso_43 O_Lyso_56 1 0.000000e+00 4.250970e-06 ; 0.356758 -4.250970e-06 8.800000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 339 439 - CD_Lyso_43 C_Lyso_43 1 0.000000e+00 7.307969e-05 ; 0.452185 -7.307969e-05 9.947293e-01 9.941857e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 343 - CD_Lyso_43 O_Lyso_43 1 0.000000e+00 3.411138e-06 ; 0.350274 -3.411138e-06 2.544082e-03 2.808277e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 340 344 - CD_Lyso_43 N_Lyso_44 1 0.000000e+00 5.365642e-06 ; 0.363749 -5.365642e-06 1.011080e-03 2.927827e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 340 345 - CD_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.154922e-05 ; 0.421615 -3.154922e-05 7.827675e-04 2.444163e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 340 346 - CD_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.836632e-05 ; 0.403028 -1.836632e-05 4.974000e-05 2.337370e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 340 347 - CD_Lyso_43 OG_Lyso_44 1 0.000000e+00 2.596384e-06 ; 0.342398 -2.596384e-06 5.002250e-05 7.569815e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 340 348 - CD_Lyso_43 CB_Lyso_46 1 0.000000e+00 2.521094e-05 ; 0.413808 -2.521094e-05 7.701000e-05 5.057530e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 340 362 - CD_Lyso_43 CG_Lyso_46 1 0.000000e+00 3.908886e-05 ; 0.429211 -3.908886e-05 1.547500e-05 1.258870e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 340 363 - CD_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.359436e-05 ; 0.393049 -1.359436e-05 9.867225e-04 9.781317e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 340 365 - CD_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.952349e-06 ; 0.375873 -7.952349e-06 7.803100e-04 4.225847e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 371 - CD_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.234346e-06 ; 0.338139 -2.234346e-06 3.163700e-04 3.637377e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 340 372 - CD_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.234346e-06 ; 0.338139 -2.234346e-06 3.163700e-04 3.637377e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 340 373 - CD_Lyso_43 ND2_Lyso_53 1 0.000000e+00 9.482871e-06 ; 0.381427 -9.482871e-06 5.003000e-05 2.500175e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 340 418 - CD_Lyso_43 CA_Lyso_54 1 0.000000e+00 3.701213e-05 ; 0.427263 -3.701213e-05 4.565725e-04 7.918750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 340 422 - CD_Lyso_43 CB_Lyso_54 1 0.000000e+00 3.304303e-05 ; 0.423243 -3.304303e-05 1.041685e-03 2.501850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 340 423 - CD_Lyso_43 OG1_Lyso_54 1 0.000000e+00 2.790821e-06 ; 0.344464 -2.790821e-06 1.321740e-03 1.741750e-05 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 340 424 - CD_Lyso_43 C_Lyso_54 1 0.000000e+00 8.597553e-06 ; 0.378325 -8.597553e-06 1.266375e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 426 - CD_Lyso_43 N_Lyso_55 1 4.667071e-03 2.947194e-05 ; 0.429926 1.847652e-01 4.886956e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 340 428 - CD_Lyso_43 CA_Lyso_55 1 5.715604e-03 2.422358e-05 ; 0.402281 3.371521e-01 9.461278e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 340 429 - CD_Lyso_43 CB_Lyso_55 1 1.095915e-02 1.061137e-04 ; 0.461671 2.829582e-01 3.298227e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 340 430 - CD_Lyso_43 CG_Lyso_55 1 4.819437e-03 2.285959e-05 ; 0.409901 2.540178e-01 1.878792e-01 3.550000e-07 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 431 - CD_Lyso_43 OD1_Lyso_55 1 1.036644e-03 1.003525e-06 ; 0.314521 2.677138e-01 2.452117e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 340 432 - CD_Lyso_43 ND2_Lyso_55 1 1.220288e-03 2.407538e-06 ; 0.354148 1.546292e-01 2.719817e-02 2.501550e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 340 433 - CD_Lyso_43 C_Lyso_55 1 2.863467e-03 6.190845e-06 ; 0.359592 3.311117e-01 8.412753e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 434 - CD_Lyso_43 O_Lyso_55 1 2.026284e-03 3.457868e-06 ; 0.345688 2.968467e-01 4.320849e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 340 435 - CD_Lyso_43 N_Lyso_56 1 2.834738e-03 6.101996e-06 ; 0.359330 3.292258e-01 8.109834e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 340 436 - CD_Lyso_43 CA_Lyso_56 1 5.638911e-03 2.372568e-05 ; 0.401794 3.350517e-01 9.082625e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 340 437 - CD_Lyso_43 C_Lyso_56 1 3.259051e-03 3.203537e-05 ; 0.462832 8.288820e-02 6.740392e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 340 438 - CE_Lyso_43 C_Lyso_43 1 0.000000e+00 5.022179e-05 ; 0.438269 -5.022179e-05 5.050495e-02 3.319404e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 343 - CE_Lyso_43 O_Lyso_43 1 0.000000e+00 2.504558e-06 ; 0.341372 -2.504558e-06 5.522750e-05 5.785767e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 341 344 - CE_Lyso_43 N_Lyso_44 1 0.000000e+00 2.754336e-06 ; 0.344087 -2.754336e-06 7.547525e-04 4.968004e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 341 345 - CE_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.337308e-05 ; 0.411206 -2.337308e-05 9.653175e-04 6.792709e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 341 346 - CE_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.541412e-05 ; 0.397185 -1.541412e-05 2.816000e-05 1.128972e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 341 347 - CE_Lyso_43 OG_Lyso_44 1 0.000000e+00 2.720924e-06 ; 0.343737 -2.720924e-06 3.512250e-05 7.533765e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 341 348 - CE_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.486698e-05 ; 0.395991 -1.486698e-05 2.535250e-05 1.143268e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 341 365 - CE_Lyso_43 CG_Lyso_47 1 0.000000e+00 9.035003e-06 ; 0.379892 -9.035003e-06 2.654775e-04 4.451052e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 371 - CE_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.276626e-06 ; 0.338668 -2.276626e-06 3.056475e-04 4.170777e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 341 372 - CE_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.276626e-06 ; 0.338668 -2.276626e-06 3.056475e-04 4.170777e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 341 373 - CE_Lyso_43 CG_Lyso_53 1 0.000000e+00 9.488193e-06 ; 0.381445 -9.488193e-06 4.998250e-05 2.501875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 416 - CE_Lyso_43 OD1_Lyso_53 1 0.000000e+00 2.423583e-06 ; 0.340438 -2.423583e-06 3.528575e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 341 417 - CE_Lyso_43 ND2_Lyso_53 1 0.000000e+00 7.711997e-06 ; 0.374913 -7.711997e-06 3.179625e-04 2.501850e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 341 418 - CE_Lyso_43 CA_Lyso_54 1 0.000000e+00 5.720224e-05 ; 0.443048 -5.720224e-05 6.875000e-06 2.058475e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 341 422 - CE_Lyso_43 C_Lyso_54 1 0.000000e+00 9.990995e-06 ; 0.383090 -9.990995e-06 2.957250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 426 - CE_Lyso_43 N_Lyso_55 1 4.051517e-03 2.375695e-05 ; 0.424648 1.727367e-01 3.867745e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 341 428 - CE_Lyso_43 CA_Lyso_55 1 5.150625e-03 1.983370e-05 ; 0.395905 3.343921e-01 8.966870e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 341 429 - CE_Lyso_43 CB_Lyso_55 1 9.781850e-03 8.141943e-05 ; 0.450178 2.938015e-01 4.072418e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 341 430 - CE_Lyso_43 CG_Lyso_55 1 3.475391e-03 1.143571e-05 ; 0.385665 2.640488e-01 2.283446e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 431 - CE_Lyso_43 OD1_Lyso_55 1 7.051613e-04 4.559265e-07 ; 0.294059 2.726605e-01 2.699704e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 341 432 - CE_Lyso_43 ND2_Lyso_55 1 1.986307e-03 4.446043e-06 ; 0.361677 2.218499e-01 1.005124e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 341 433 - CE_Lyso_43 C_Lyso_55 1 2.192899e-03 3.653000e-06 ; 0.344301 3.290998e-01 8.089986e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 434 - CE_Lyso_43 O_Lyso_55 1 1.090837e-03 9.509351e-07 ; 0.309076 3.128302e-01 5.895905e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 341 435 - CE_Lyso_43 N_Lyso_56 1 2.658198e-03 5.464601e-06 ; 0.356584 3.232632e-01 7.222003e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 341 436 - CE_Lyso_43 CA_Lyso_56 1 3.826623e-03 1.109247e-05 ; 0.377603 3.300223e-01 8.236419e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 341 437 - CE_Lyso_43 C_Lyso_56 1 7.086940e-03 6.541752e-05 ; 0.458007 1.919391e-01 5.618523e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 341 438 - CE_Lyso_43 O_Lyso_56 1 0.000000e+00 2.738052e-06 ; 0.343917 -2.738052e-06 1.257875e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 341 439 - NZ_Lyso_43 C_Lyso_43 1 0.000000e+00 1.955905e-06 ; 0.334410 -1.955905e-06 8.707950e-04 3.385448e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 343 - NZ_Lyso_43 O_Lyso_43 1 0.000000e+00 1.866232e-06 ; 0.333104 -1.866232e-06 7.000000e-08 1.671679e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 342 344 - NZ_Lyso_43 N_Lyso_44 1 0.000000e+00 1.878222e-06 ; 0.333282 -1.878222e-06 1.141000e-05 1.145157e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 342 345 - NZ_Lyso_43 CA_Lyso_44 1 0.000000e+00 1.195150e-05 ; 0.388853 -1.195150e-05 2.006050e-04 2.868576e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 342 346 - NZ_Lyso_43 CG_Lyso_47 1 0.000000e+00 1.834402e-06 ; 0.332627 -1.834402e-06 6.427675e-04 5.466347e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 371 - NZ_Lyso_43 OD1_Lyso_47 1 0.000000e+00 8.626770e-07 ; 0.312359 -8.626770e-07 6.353050e-04 4.302625e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 342 372 - NZ_Lyso_43 OD2_Lyso_47 1 0.000000e+00 8.626770e-07 ; 0.312359 -8.626770e-07 6.353050e-04 4.302625e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 342 373 - NZ_Lyso_43 CG_Lyso_53 1 0.000000e+00 4.192300e-06 ; 0.356345 -4.192300e-06 2.320250e-05 2.500950e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 416 - NZ_Lyso_43 OD1_Lyso_53 1 0.000000e+00 9.342976e-07 ; 0.314442 -9.342976e-07 5.681025e-04 7.615000e-06 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 342 417 - NZ_Lyso_43 ND2_Lyso_53 1 0.000000e+00 3.924609e-06 ; 0.354391 -3.924609e-06 4.565000e-05 2.498050e-04 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 342 418 - NZ_Lyso_43 N_Lyso_55 1 0.000000e+00 1.717866e-06 ; 0.330813 -1.717866e-06 5.344400e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 342 428 - NZ_Lyso_43 CA_Lyso_55 1 6.026648e-03 2.904836e-05 ; 0.410999 3.125863e-01 5.868013e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 342 429 - NZ_Lyso_43 CB_Lyso_55 1 6.196104e-03 3.538140e-05 ; 0.422775 2.712703e-01 2.627704e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 342 430 - NZ_Lyso_43 CG_Lyso_55 1 1.228182e-03 1.469832e-06 ; 0.325837 2.565654e-01 1.974207e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 431 - NZ_Lyso_43 OD1_Lyso_55 1 1.679093e-04 2.606927e-08 ; 0.231833 2.703714e-01 2.582171e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 342 432 - NZ_Lyso_43 ND2_Lyso_55 1 2.027361e-03 4.173757e-06 ; 0.356670 2.461927e-01 1.613598e-01 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 342 433 - NZ_Lyso_43 C_Lyso_55 1 2.628522e-03 5.794888e-06 ; 0.360763 2.980700e-01 4.424867e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 434 - NZ_Lyso_43 O_Lyso_55 1 4.492216e-04 1.757476e-07 ; 0.270440 2.870595e-01 3.572042e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 342 435 - NZ_Lyso_43 N_Lyso_56 1 2.690160e-03 8.033182e-06 ; 0.379477 2.252209e-01 1.073217e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 342 436 - NZ_Lyso_43 CA_Lyso_56 1 5.848529e-03 3.279612e-05 ; 0.421498 2.607419e-01 2.141232e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 342 437 - NZ_Lyso_43 C_Lyso_56 1 0.000000e+00 3.568879e-06 ; 0.351596 -3.568879e-06 1.134250e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 342 438 - C_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.321839e-05 ; 0.392131 -1.321839e-05 9.024198e-01 7.867143e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 343 348 - C_Lyso_43 O_Lyso_44 1 0.000000e+00 6.970331e-06 ; 0.371767 -6.970331e-06 9.999004e-01 9.020302e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 343 350 - C_Lyso_43 N_Lyso_45 1 0.000000e+00 1.232720e-06 ; 0.321790 -1.232720e-06 9.999970e-01 9.569691e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 343 351 - C_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.457736e-06 ; 0.358173 -4.457736e-06 9.999898e-01 8.186514e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 352 - C_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.301319e-05 ; 0.391620 -1.301319e-05 4.867729e-01 2.174870e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 343 353 - C_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.111619e-05 ; 0.386512 -1.111619e-05 5.700000e-06 1.874409e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 343 354 - C_Lyso_43 C_Lyso_45 1 3.082826e-03 1.380326e-05 ; 0.405981 1.721299e-01 9.921261e-01 3.490809e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 343 358 - C_Lyso_43 N_Lyso_46 1 1.807948e-03 2.680386e-06 ; 0.337677 3.048697e-01 9.999973e-01 2.662975e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 343 360 - C_Lyso_43 CA_Lyso_46 1 4.722306e-03 1.927499e-05 ; 0.399767 2.892372e-01 1.000000e+00 3.608987e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 361 - C_Lyso_43 CB_Lyso_46 1 3.490609e-03 1.018422e-05 ; 0.378011 2.990987e-01 9.999904e-01 2.979205e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 343 362 - C_Lyso_43 CG_Lyso_46 1 1.210348e-02 1.596467e-04 ; 0.486081 2.294038e-01 6.209133e-01 7.173162e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 363 - C_Lyso_43 CD2_Lyso_46 1 0.000000e+00 4.799227e-06 ; 0.360383 -4.799227e-06 3.360972e-03 3.722915e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 343 365 - C_Lyso_43 C_Lyso_46 1 7.860000e-03 4.774149e-05 ; 0.427149 3.235110e-01 7.256888e-01 1.329650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 343 366 - C_Lyso_43 N_Lyso_47 1 3.316938e-03 8.092186e-06 ; 0.366906 3.398982e-01 9.980221e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 343 368 - C_Lyso_43 CA_Lyso_47 1 1.121935e-02 9.260435e-05 ; 0.449549 3.398160e-01 9.964276e-01 2.477650e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 369 - C_Lyso_43 CB_Lyso_47 1 6.481594e-03 3.092198e-05 ; 0.410296 3.396537e-01 9.932894e-01 5.346900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 343 370 - C_Lyso_43 CG_Lyso_47 1 3.373981e-03 8.381421e-06 ; 0.368012 3.395530e-01 9.913463e-01 2.094450e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 343 371 - C_Lyso_43 OD1_Lyso_47 1 2.368237e-03 4.597194e-06 ; 0.353192 3.049984e-01 5.063031e-01 4.558075e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 343 372 - C_Lyso_43 OD2_Lyso_47 1 2.368237e-03 4.597194e-06 ; 0.353192 3.049984e-01 5.063031e-01 4.558075e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 343 373 - C_Lyso_43 CB_Lyso_54 1 0.000000e+00 2.099281e-05 ; 0.407542 -2.099281e-05 2.408500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 423 - C_Lyso_43 CA_Lyso_55 1 0.000000e+00 1.452956e-05 ; 0.395234 -1.452956e-05 6.362250e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 343 429 - C_Lyso_43 C_Lyso_55 1 0.000000e+00 4.062469e-06 ; 0.355412 -4.062469e-06 3.244500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 343 434 - C_Lyso_43 N_Lyso_56 1 0.000000e+00 2.007318e-06 ; 0.335134 -2.007318e-06 1.507800e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 343 436 - C_Lyso_43 CA_Lyso_56 1 0.000000e+00 7.215554e-06 ; 0.372840 -7.215554e-06 5.358575e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 343 437 - O_Lyso_43 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 344 - O_Lyso_43 CB_Lyso_44 1 0.000000e+00 3.334371e-05 ; 0.423563 -3.334371e-05 1.000000e+00 9.999233e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 344 347 - O_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.454531e-06 ; 0.326257 -1.454531e-06 9.295350e-04 1.631090e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 344 348 - O_Lyso_43 C_Lyso_44 1 0.000000e+00 6.466941e-07 ; 0.304947 -6.466941e-07 9.999978e-01 9.911912e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 344 349 - O_Lyso_43 O_Lyso_44 1 0.000000e+00 3.912480e-06 ; 0.354300 -3.912480e-06 9.999936e-01 9.133175e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 344 350 - O_Lyso_43 N_Lyso_45 1 0.000000e+00 1.659055e-06 ; 0.329854 -1.659055e-06 9.998570e-01 7.006718e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 344 351 - O_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.429248e-06 ; 0.357982 -4.429248e-06 9.991170e-01 5.425383e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 352 - O_Lyso_43 CB_Lyso_45 1 0.000000e+00 2.193007e-06 ; 0.337614 -2.193007e-06 1.654587e-03 2.211771e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 344 353 - O_Lyso_43 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 356 - O_Lyso_43 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 357 - O_Lyso_43 C_Lyso_45 1 1.540651e-03 3.203502e-06 ; 0.357262 1.852352e-01 9.490135e-01 2.587956e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 344 358 - O_Lyso_43 O_Lyso_45 1 1.985443e-03 1.256387e-05 ; 0.430075 7.843891e-02 4.061231e-01 8.835667e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 344 359 - O_Lyso_43 N_Lyso_46 1 5.032668e-04 2.381342e-07 ; 0.279150 2.658979e-01 9.997635e-01 5.680465e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 344 360 - O_Lyso_43 CA_Lyso_46 1 1.129982e-03 1.266319e-06 ; 0.322289 2.520808e-01 9.999472e-01 7.432745e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 361 - O_Lyso_43 CB_Lyso_46 1 9.543175e-04 8.685040e-07 ; 0.311301 2.621525e-01 9.999542e-01 6.110780e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 344 362 - O_Lyso_43 CG_Lyso_46 1 4.805205e-03 2.669337e-05 ; 0.420838 2.162522e-01 9.383720e-01 1.399976e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 363 - O_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.025687e-03 7.398302e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 344 365 - O_Lyso_43 C_Lyso_46 1 1.815481e-03 2.423988e-06 ; 0.331836 3.399327e-01 9.986914e-01 6.037650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 344 366 - O_Lyso_43 O_Lyso_46 1 6.471457e-03 4.336462e-05 ; 0.434199 2.414397e-01 5.358992e-01 4.899140e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 344 367 - O_Lyso_43 N_Lyso_47 1 3.904330e-04 1.120875e-07 ; 0.256843 3.399976e-01 9.999528e-01 3.928500e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 344 368 - O_Lyso_43 CA_Lyso_47 1 2.178966e-03 3.491110e-06 ; 0.342073 3.399989e-01 9.999780e-01 7.561450e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 369 - O_Lyso_43 CB_Lyso_47 1 1.238706e-03 1.128230e-06 ; 0.311342 3.400000e-01 1.000000e+00 7.500750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 344 370 - O_Lyso_43 CG_Lyso_47 1 6.123269e-04 2.756948e-07 ; 0.276848 3.399994e-01 9.999879e-01 1.303837e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 344 371 - O_Lyso_43 OD1_Lyso_47 1 7.061278e-04 4.212926e-07 ; 0.290146 2.958849e-01 9.994210e-01 3.169525e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 344 372 - O_Lyso_43 OD2_Lyso_47 1 7.061278e-04 4.212926e-07 ; 0.290146 2.958849e-01 9.994210e-01 3.169525e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 344 373 - O_Lyso_43 C_Lyso_47 1 0.000000e+00 1.032041e-06 ; 0.317060 -1.032041e-06 2.609475e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 344 374 - O_Lyso_43 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 375 - O_Lyso_43 N_Lyso_48 1 0.000000e+00 1.088505e-06 ; 0.318470 -1.088505e-06 3.075000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 344 376 - O_Lyso_43 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 384 - O_Lyso_43 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 389 - O_Lyso_43 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 397 - O_Lyso_43 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 401 - O_Lyso_43 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 412 - O_Lyso_43 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 417 - O_Lyso_43 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 420 - O_Lyso_43 CB_Lyso_54 1 3.829679e-03 3.211218e-05 ; 0.450731 1.141813e-01 1.238671e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 423 - O_Lyso_43 OG1_Lyso_54 1 1.911189e-03 3.678757e-06 ; 0.352695 2.482254e-01 1.678655e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 344 424 - O_Lyso_43 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 427 - O_Lyso_43 CA_Lyso_55 1 0.000000e+00 5.064787e-06 ; 0.362004 -5.064787e-06 3.152950e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 344 429 - O_Lyso_43 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 432 - O_Lyso_43 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 435 - O_Lyso_43 N_Lyso_56 1 0.000000e+00 6.538861e-07 ; 0.305229 -6.538861e-07 1.224675e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 344 436 - O_Lyso_43 CA_Lyso_56 1 0.000000e+00 2.632889e-06 ; 0.342796 -2.632889e-06 1.776000e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 344 437 - O_Lyso_43 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 439 - O_Lyso_43 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 446 - O_Lyso_43 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 454 - O_Lyso_43 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 461 - O_Lyso_43 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 470 - O_Lyso_43 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 475 - O_Lyso_43 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 476 - O_Lyso_43 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 478 - O_Lyso_43 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 484 - O_Lyso_43 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 485 - O_Lyso_43 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 487 - O_Lyso_43 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 492 - O_Lyso_43 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 498 - O_Lyso_43 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 499 - O_Lyso_43 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 501 - O_Lyso_43 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 510 - O_Lyso_43 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 518 - O_Lyso_43 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 529 - O_Lyso_43 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 534 - O_Lyso_43 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 537 - O_Lyso_43 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 543 - O_Lyso_43 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 546 - O_Lyso_43 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 551 - O_Lyso_43 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 552 - O_Lyso_43 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 554 - O_Lyso_43 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 561 - O_Lyso_43 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 566 - O_Lyso_43 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 567 - O_Lyso_43 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 569 - O_Lyso_43 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 574 - O_Lyso_43 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 579 - O_Lyso_43 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 586 - O_Lyso_43 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 597 - O_Lyso_43 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 601 - O_Lyso_43 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 609 - O_Lyso_43 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 617 - O_Lyso_43 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 628 - O_Lyso_43 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 633 - O_Lyso_43 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 636 - O_Lyso_43 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 641 - O_Lyso_43 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 650 - O_Lyso_43 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 658 - O_Lyso_43 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 667 - O_Lyso_43 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 674 - O_Lyso_43 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 681 - O_Lyso_43 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 693 - O_Lyso_43 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 698 - O_Lyso_43 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 699 - O_Lyso_43 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 701 - O_Lyso_43 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 707 - O_Lyso_43 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 715 - O_Lyso_43 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 720 - O_Lyso_43 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 721 - O_Lyso_43 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 723 - O_Lyso_43 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 728 - O_Lyso_43 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 735 - O_Lyso_43 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 746 - O_Lyso_43 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 757 - O_Lyso_43 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 762 - O_Lyso_43 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 767 - O_Lyso_43 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 772 - O_Lyso_43 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 780 - O_Lyso_43 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 785 - O_Lyso_43 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 788 - O_Lyso_43 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 796 - O_Lyso_43 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 803 - O_Lyso_43 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 814 - O_Lyso_43 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 820 - O_Lyso_43 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 823 - O_Lyso_43 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 831 - O_Lyso_43 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 835 - O_Lyso_43 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 841 - O_Lyso_43 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 842 - O_Lyso_43 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 844 - O_Lyso_43 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 851 - O_Lyso_43 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 855 - O_Lyso_43 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 862 - O_Lyso_43 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 867 - O_Lyso_43 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 871 - O_Lyso_43 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 882 - O_Lyso_43 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 889 - O_Lyso_43 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 894 - O_Lyso_43 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 897 - O_Lyso_43 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 903 - O_Lyso_43 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 911 - O_Lyso_43 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 922 - O_Lyso_43 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 930 - O_Lyso_43 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 938 - O_Lyso_43 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 944 - O_Lyso_43 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 947 - O_Lyso_43 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 953 - O_Lyso_43 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 956 - O_Lyso_43 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 965 - O_Lyso_43 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 976 - O_Lyso_43 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 990 - O_Lyso_43 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 995 - O_Lyso_43 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 996 - O_Lyso_43 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 998 - O_Lyso_43 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1004 - O_Lyso_43 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1005 - O_Lyso_43 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1007 - O_Lyso_43 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1012 - O_Lyso_43 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1017 - O_Lyso_43 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1024 - O_Lyso_43 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1029 - O_Lyso_43 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1032 - O_Lyso_43 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1040 - O_Lyso_43 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1045 - O_Lyso_43 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1054 - O_Lyso_43 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1060 - O_Lyso_43 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1071 - O_Lyso_43 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1085 - O_Lyso_43 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1097 - O_Lyso_43 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1102 - O_Lyso_43 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1105 - O_Lyso_43 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1111 - O_Lyso_43 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1114 - O_Lyso_43 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1121 - O_Lyso_43 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1128 - O_Lyso_43 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1133 - O_Lyso_43 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1136 - O_Lyso_43 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1147 - O_Lyso_43 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1152 - O_Lyso_43 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1161 - O_Lyso_43 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1172 - O_Lyso_43 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1179 - O_Lyso_43 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1187 - O_Lyso_43 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1194 - O_Lyso_43 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1201 - O_Lyso_43 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1206 - O_Lyso_43 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1217 - O_Lyso_43 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1224 - O_Lyso_43 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1228 - O_Lyso_43 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1235 - O_Lyso_43 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1249 - O_Lyso_43 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1254 - O_Lyso_43 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1255 - O_Lyso_43 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1257 - O_Lyso_43 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1262 - O_Lyso_43 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 344 1274 - O_Lyso_43 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1283 - O_Lyso_43 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 344 1284 - N_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.899665e-06 ; 0.354203 -3.899665e-06 1.000000e+00 9.998875e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 345 352 - N_Lyso_44 CB_Lyso_45 1 0.000000e+00 5.938801e-06 ; 0.366838 -5.938801e-06 5.116672e-01 2.000268e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 345 353 - N_Lyso_44 CG_Lyso_45 1 0.000000e+00 3.401719e-06 ; 0.350194 -3.401719e-06 6.755925e-04 1.190496e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 345 354 - N_Lyso_44 C_Lyso_45 1 2.729901e-03 1.348049e-05 ; 0.412661 1.382064e-01 4.328307e-01 2.945520e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 345 358 - N_Lyso_44 N_Lyso_46 1 3.779056e-03 1.161622e-05 ; 0.381312 3.073562e-01 8.118420e-01 2.059877e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 345 360 - N_Lyso_44 CA_Lyso_46 1 1.328997e-02 1.365595e-04 ; 0.466265 3.233448e-01 7.233470e-01 8.207525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 345 361 - N_Lyso_44 CB_Lyso_46 1 6.106307e-03 4.849984e-05 ; 0.446677 1.922016e-01 5.647278e-02 3.560200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 345 362 - N_Lyso_44 N_Lyso_47 1 1.745770e-03 6.940412e-06 ; 0.398015 1.097814e-01 1.137101e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 345 368 - N_Lyso_44 CA_Lyso_47 1 1.077173e-02 1.243031e-04 ; 0.475371 2.333613e-01 1.257285e-01 5.066750e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 345 369 - N_Lyso_44 CB_Lyso_47 1 8.189218e-03 5.413690e-05 ; 0.433220 3.096931e-01 5.546988e-01 2.470650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 345 370 - N_Lyso_44 CG_Lyso_47 1 4.693821e-03 1.942099e-05 ; 0.400674 2.836101e-01 3.340302e-01 6.912500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 345 371 - N_Lyso_44 OD1_Lyso_47 1 1.274277e-03 2.148866e-06 ; 0.345004 1.889115e-01 5.297297e-02 2.899225e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 345 372 - N_Lyso_44 OD2_Lyso_47 1 1.274277e-03 2.148866e-06 ; 0.345004 1.889115e-01 5.297297e-02 2.899225e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 345 373 - CA_Lyso_44 CB_Lyso_45 1 0.000000e+00 5.699379e-05 ; 0.442914 -5.699379e-05 9.999934e-01 9.999802e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 353 - CA_Lyso_44 CG_Lyso_45 1 0.000000e+00 7.665113e-05 ; 0.453987 -7.665113e-05 8.711371e-01 8.648526e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 354 - CA_Lyso_44 CD_Lyso_45 1 0.000000e+00 3.590842e-05 ; 0.426187 -3.590842e-05 1.298096e-01 6.407602e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 346 355 - CA_Lyso_44 OE1_Lyso_45 1 0.000000e+00 2.678092e-05 ; 0.415897 -2.678092e-05 7.593070e-03 1.196335e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 346 356 - CA_Lyso_44 OE2_Lyso_45 1 0.000000e+00 2.678092e-05 ; 0.415897 -2.678092e-05 7.593070e-03 1.196335e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 346 357 - CA_Lyso_44 C_Lyso_45 1 0.000000e+00 8.521455e-06 ; 0.378044 -8.521455e-06 1.000000e+00 9.999958e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 346 358 - CA_Lyso_44 O_Lyso_45 1 0.000000e+00 4.545853e-05 ; 0.434645 -4.545853e-05 1.047913e-01 6.670264e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 346 359 - CA_Lyso_44 N_Lyso_46 1 0.000000e+00 3.472732e-06 ; 0.350797 -3.472732e-06 1.000000e+00 4.472492e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 346 360 - CA_Lyso_44 CA_Lyso_46 1 0.000000e+00 2.160795e-05 ; 0.408524 -2.160795e-05 9.999996e-01 4.187113e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 346 361 - CA_Lyso_44 CB_Lyso_46 1 8.543787e-03 1.690909e-04 ; 0.520090 1.079247e-01 8.903975e-01 1.091837e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 362 - CA_Lyso_44 CG_Lyso_46 1 0.000000e+00 8.849116e-05 ; 0.459454 -8.849116e-05 6.272250e-05 1.899008e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 346 363 - CA_Lyso_44 C_Lyso_46 1 9.708393e-03 1.249578e-04 ; 0.484101 1.885695e-01 8.008040e-01 2.046692e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 346 366 - CA_Lyso_44 N_Lyso_47 1 4.843654e-03 2.195308e-05 ; 0.406806 2.671718e-01 9.997418e-01 5.541352e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 346 368 - CA_Lyso_44 CA_Lyso_47 1 6.969660e-03 5.963500e-05 ; 0.452253 2.036395e-01 1.000000e+00 1.906602e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 346 369 - CA_Lyso_44 CB_Lyso_47 1 2.846486e-03 9.877898e-06 ; 0.389098 2.050659e-01 1.000000e+00 1.854445e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 370 - CA_Lyso_44 CG_Lyso_47 1 3.543024e-03 1.389196e-05 ; 0.397099 2.259044e-01 9.984051e-01 1.234637e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 346 371 - CA_Lyso_44 OD1_Lyso_47 1 1.403095e-03 2.375167e-06 ; 0.345224 2.072145e-01 4.838846e-01 8.606185e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 346 372 - CA_Lyso_44 OD2_Lyso_47 1 1.403095e-03 2.375167e-06 ; 0.345224 2.072145e-01 4.838846e-01 8.606185e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 346 373 - CA_Lyso_44 C_Lyso_47 1 1.560047e-02 2.204776e-04 ; 0.491705 2.759630e-01 3.982255e-01 1.860440e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 346 374 - CA_Lyso_44 N_Lyso_48 1 1.209241e-02 1.110431e-04 ; 0.457611 3.292108e-01 8.107467e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 346 376 - CA_Lyso_44 CA_Lyso_48 1 3.696517e-02 1.029999e-03 ; 0.550606 3.316565e-01 8.502353e-01 1.163572e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 346 377 - CA_Lyso_44 CB_Lyso_48 1 2.428618e-02 4.486690e-04 ; 0.514155 3.286492e-01 8.019402e-01 5.000000e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 378 - CA_Lyso_44 CG_Lyso_48 1 1.504562e-02 2.096212e-04 ; 0.490536 2.699759e-01 2.951497e-01 1.549137e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 379 - CA_Lyso_44 CD_Lyso_48 1 1.339988e-02 1.737262e-04 ; 0.484686 2.583903e-01 2.269066e-01 1.491885e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 380 - CA_Lyso_44 CE_Lyso_48 1 5.753049e-03 3.934858e-05 ; 0.435684 2.102844e-01 1.910543e-01 3.201107e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 346 381 - CA_Lyso_44 NZ_Lyso_48 1 4.099939e-03 2.358544e-05 ; 0.423296 1.781766e-01 8.787261e-02 2.748830e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 346 382 - CA_Lyso_44 ND2_Lyso_53 1 0.000000e+00 2.419270e-05 ; 0.412389 -2.419270e-05 4.735000e-06 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 346 418 - CA_Lyso_44 CA_Lyso_55 1 0.000000e+00 1.305327e-04 ; 0.474581 -1.305327e-04 1.917500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 346 429 - CB_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.236372e-05 ; 0.422511 -3.236372e-05 9.999960e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 347 352 - CB_Lyso_44 CB_Lyso_45 1 0.000000e+00 2.044226e-05 ; 0.406641 -2.044226e-05 8.649823e-01 5.679522e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 353 - CB_Lyso_44 CG_Lyso_45 1 3.274077e-03 3.796979e-05 ; 0.475764 7.057967e-02 6.770001e-01 1.716097e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 354 - CB_Lyso_44 CD_Lyso_45 1 2.807883e-03 2.504528e-05 ; 0.455398 7.869954e-02 3.882956e-02 8.405105e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 347 355 - CB_Lyso_44 OE1_Lyso_45 1 7.676155e-04 1.966990e-06 ; 0.369922 7.489026e-02 8.903645e-03 2.075477e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 347 356 - CB_Lyso_44 OE2_Lyso_45 1 7.676155e-04 1.966990e-06 ; 0.369922 7.489026e-02 8.903645e-03 2.075477e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 347 357 - CB_Lyso_44 C_Lyso_45 1 0.000000e+00 9.301942e-05 ; 0.461368 -9.301942e-05 2.903476e-02 5.909993e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 347 358 - CB_Lyso_44 N_Lyso_47 1 0.000000e+00 4.249903e-06 ; 0.356751 -4.249903e-06 7.920000e-06 7.813600e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 347 368 - CB_Lyso_44 CA_Lyso_47 1 6.491388e-03 1.495046e-04 ; 0.533400 7.046291e-02 1.038862e-01 2.639350e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 347 369 - CB_Lyso_44 CB_Lyso_47 1 8.239784e-03 9.964168e-05 ; 0.479094 1.703455e-01 5.835874e-01 2.125859e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 370 - CB_Lyso_44 CG_Lyso_47 1 2.564406e-03 2.258485e-05 ; 0.454435 7.279413e-02 8.063897e-02 1.957929e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 347 371 - CB_Lyso_44 OD1_Lyso_47 1 0.000000e+00 2.193683e-05 ; 0.409039 -2.193683e-05 3.289835e-02 1.371438e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 347 372 - CB_Lyso_44 OD2_Lyso_47 1 0.000000e+00 2.193683e-05 ; 0.409039 -2.193683e-05 3.289835e-02 1.371438e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 347 373 - CB_Lyso_44 CA_Lyso_48 1 0.000000e+00 5.185092e-05 ; 0.439437 -5.185092e-05 2.090500e-05 1.321172e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 347 377 - CB_Lyso_44 CG_Lyso_48 1 8.265520e-03 1.106605e-04 ; 0.487290 1.543433e-01 9.961665e-02 4.953355e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 379 - CB_Lyso_44 CD_Lyso_48 1 6.685304e-03 6.466410e-05 ; 0.461591 1.727902e-01 1.516704e-01 5.268462e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 380 - CB_Lyso_44 CE_Lyso_48 1 2.879247e-03 1.225108e-05 ; 0.402546 1.691701e-01 1.790392e-01 6.672725e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 347 381 - CB_Lyso_44 NZ_Lyso_48 1 1.807361e-03 5.273989e-06 ; 0.378021 1.548427e-01 1.160507e-01 5.714752e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 347 382 - OG_Lyso_44 O_Lyso_44 1 0.000000e+00 3.115801e-06 ; 0.347641 -3.115801e-06 5.389121e-01 6.430817e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 348 350 - OG_Lyso_44 N_Lyso_45 1 0.000000e+00 1.188520e-06 ; 0.320812 -1.188520e-06 6.112893e-01 6.678387e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 348 351 - OG_Lyso_44 CA_Lyso_45 1 0.000000e+00 8.017572e-06 ; 0.376129 -8.017572e-06 5.057126e-01 4.772425e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 348 352 - OG_Lyso_44 CB_Lyso_45 1 0.000000e+00 6.129225e-06 ; 0.367805 -6.129225e-06 1.086510e-01 5.874683e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 353 - OG_Lyso_44 CG_Lyso_45 1 1.336610e-03 5.506228e-06 ; 0.400382 8.111385e-02 2.079270e-01 4.294401e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 354 - OG_Lyso_44 CD_Lyso_45 1 0.000000e+00 2.461958e-06 ; 0.340884 -2.461958e-06 1.067574e-02 5.735060e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 348 355 - OG_Lyso_44 CB_Lyso_47 1 0.000000e+00 5.522112e-06 ; 0.364621 -5.522112e-06 2.259695e-03 8.879445e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 370 - OG_Lyso_44 CG_Lyso_47 1 0.000000e+00 1.185373e-06 ; 0.320741 -1.185373e-06 2.436725e-04 8.689320e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 348 371 - OG_Lyso_44 OD1_Lyso_47 1 0.000000e+00 5.039672e-07 ; 0.298676 -5.039672e-07 2.882365e-03 6.703932e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 348 372 - OG_Lyso_44 OD2_Lyso_47 1 0.000000e+00 5.039672e-07 ; 0.298676 -5.039672e-07 2.882365e-03 6.703932e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 348 373 - OG_Lyso_44 CB_Lyso_48 1 0.000000e+00 3.847500e-06 ; 0.353806 -3.847500e-06 1.074325e-04 7.667800e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 378 - OG_Lyso_44 CG_Lyso_48 1 2.343282e-03 1.039976e-05 ; 0.405384 1.319975e-01 2.014471e-02 1.546817e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 379 - OG_Lyso_44 CD_Lyso_48 1 1.185286e-03 2.348134e-06 ; 0.354391 1.495765e-01 3.166627e-02 1.727507e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 380 - OG_Lyso_44 CE_Lyso_48 1 4.628781e-04 3.848994e-07 ; 0.306653 1.391637e-01 6.507214e-02 4.346647e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 348 381 - OG_Lyso_44 NZ_Lyso_48 1 1.798325e-04 5.902174e-08 ; 0.262638 1.369823e-01 4.342173e-02 3.026135e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 348 382 - C_Lyso_44 CG_Lyso_45 1 0.000000e+00 2.701192e-05 ; 0.416194 -2.701192e-05 9.999755e-01 9.996698e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 354 - C_Lyso_44 CD_Lyso_45 1 1.281099e-03 5.609920e-06 ; 0.404479 7.313894e-02 6.217611e-01 1.499559e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 349 355 - C_Lyso_44 OE1_Lyso_45 1 0.000000e+00 1.762270e-06 ; 0.331517 -1.762270e-06 7.551643e-02 1.967186e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 349 356 - C_Lyso_44 OE2_Lyso_45 1 0.000000e+00 1.762270e-06 ; 0.331517 -1.762270e-06 7.551643e-02 1.967186e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 349 357 - C_Lyso_44 O_Lyso_45 1 0.000000e+00 5.148492e-06 ; 0.362499 -5.148492e-06 9.999315e-01 8.966079e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 349 359 - C_Lyso_44 N_Lyso_46 1 0.000000e+00 9.641724e-07 ; 0.315268 -9.641724e-07 9.999963e-01 9.385031e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 349 360 - C_Lyso_44 CA_Lyso_46 1 0.000000e+00 4.401938e-06 ; 0.357797 -4.401938e-06 9.999959e-01 7.329091e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 349 361 - C_Lyso_44 CB_Lyso_46 1 0.000000e+00 1.351132e-05 ; 0.392848 -1.351132e-05 4.882038e-01 1.546311e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 362 - C_Lyso_44 C_Lyso_46 1 3.541804e-03 1.726441e-05 ; 0.411770 1.816509e-01 9.549780e-01 2.792208e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 349 366 - C_Lyso_44 N_Lyso_47 1 2.063864e-03 3.905023e-06 ; 0.351688 2.726960e-01 9.993439e-01 4.974980e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 349 368 - C_Lyso_44 CA_Lyso_47 1 4.766080e-03 2.245364e-05 ; 0.409437 2.529158e-01 9.999774e-01 7.313252e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 349 369 - C_Lyso_44 CB_Lyso_47 1 3.405179e-03 1.127709e-05 ; 0.386079 2.570532e-01 9.995713e-01 6.745180e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 370 - C_Lyso_44 CG_Lyso_47 1 5.607432e-03 3.090767e-05 ; 0.420291 2.543325e-01 4.352699e-01 3.096815e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 349 371 - C_Lyso_44 OD1_Lyso_47 1 0.000000e+00 9.036999e-06 ; 0.379899 -9.036999e-06 9.419512e-03 3.624307e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 349 372 - C_Lyso_44 OD2_Lyso_47 1 0.000000e+00 9.036999e-06 ; 0.379899 -9.036999e-06 9.419512e-03 3.624307e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 349 373 - C_Lyso_44 C_Lyso_47 1 7.661223e-03 4.742631e-05 ; 0.428503 3.093975e-01 5.515201e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 349 374 - C_Lyso_44 N_Lyso_48 1 3.437107e-03 8.700858e-06 ; 0.369172 3.394408e-01 9.891857e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 349 376 - C_Lyso_44 CA_Lyso_48 1 1.123103e-02 9.290491e-05 ; 0.449714 3.394226e-01 9.888343e-01 1.930000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 349 377 - C_Lyso_44 CB_Lyso_48 1 5.817272e-03 2.492300e-05 ; 0.403008 3.394520e-01 9.894012e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 378 - C_Lyso_44 CG_Lyso_48 1 4.504020e-03 1.799033e-05 ; 0.398327 2.819042e-01 3.231316e-01 2.848600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 379 - C_Lyso_44 CD_Lyso_48 1 3.973912e-03 1.444986e-05 ; 0.392140 2.732203e-01 2.729253e-01 1.865500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 380 - C_Lyso_44 CE_Lyso_48 1 1.706629e-03 2.785840e-06 ; 0.343139 2.613738e-01 2.167704e-01 1.066780e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 349 381 - C_Lyso_44 NZ_Lyso_48 1 1.238331e-03 1.760244e-06 ; 0.335317 2.177913e-01 9.288479e-02 5.517975e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 349 382 - O_Lyso_44 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 350 - O_Lyso_44 CB_Lyso_45 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999930e-01 9.999827e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 353 - O_Lyso_44 CG_Lyso_45 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.562479e-01 6.568596e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 354 - O_Lyso_44 CD_Lyso_45 1 0.000000e+00 3.775216e-06 ; 0.353247 -3.775216e-06 3.981783e-02 4.456408e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 355 - O_Lyso_44 OE1_Lyso_45 1 0.000000e+00 1.835364e-05 ; 0.403005 -1.835364e-05 2.711594e-01 7.519144e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 350 356 - O_Lyso_44 OE2_Lyso_45 1 0.000000e+00 1.835364e-05 ; 0.403005 -1.835364e-05 2.711594e-01 7.519144e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 350 357 - O_Lyso_44 C_Lyso_45 1 0.000000e+00 5.826150e-07 ; 0.302307 -5.826150e-07 1.000000e+00 9.802416e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 358 - O_Lyso_44 O_Lyso_45 1 0.000000e+00 3.770911e-06 ; 0.353213 -3.770911e-06 9.999963e-01 8.565718e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 350 359 - O_Lyso_44 N_Lyso_46 1 0.000000e+00 1.903859e-06 ; 0.333659 -1.903859e-06 9.989189e-01 5.768676e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 350 360 - O_Lyso_44 CA_Lyso_46 1 0.000000e+00 5.153171e-06 ; 0.362526 -5.153171e-06 9.905882e-01 4.307345e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 350 361 - O_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.459627e-06 ; 0.340857 -2.459627e-06 5.312250e-04 1.537914e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 362 - O_Lyso_44 C_Lyso_46 1 1.947975e-03 4.773405e-06 ; 0.367176 1.987369e-01 7.829230e-01 1.642033e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 366 - O_Lyso_44 O_Lyso_46 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.708338e-01 7.208702e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 350 367 - O_Lyso_44 N_Lyso_47 1 7.374822e-04 5.298492e-07 ; 0.299272 2.566202e-01 9.888399e-01 6.729185e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 350 368 - O_Lyso_44 CA_Lyso_47 1 1.420045e-03 2.109702e-06 ; 0.337795 2.389590e-01 9.996254e-01 9.590100e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 350 369 - O_Lyso_44 CB_Lyso_47 1 1.186016e-03 1.350372e-06 ; 0.323142 2.604158e-01 9.985527e-01 6.311812e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 370 - O_Lyso_44 CG_Lyso_47 1 2.493618e-03 7.674767e-06 ; 0.381393 2.025511e-01 2.548747e-01 4.963385e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 371 - O_Lyso_44 OD1_Lyso_47 1 1.830856e-03 6.994550e-06 ; 0.395383 1.198088e-01 1.740769e-01 1.694155e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 350 372 - O_Lyso_44 OD2_Lyso_47 1 1.830856e-03 6.994550e-06 ; 0.395383 1.198088e-01 1.740769e-01 1.694155e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 350 373 - O_Lyso_44 C_Lyso_47 1 2.136238e-03 3.366876e-06 ; 0.341138 3.388537e-01 9.779564e-01 9.474825e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 374 - O_Lyso_44 O_Lyso_47 1 5.932092e-03 4.035760e-05 ; 0.435298 2.179869e-01 3.177993e-01 4.584040e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 350 375 - O_Lyso_44 N_Lyso_48 1 4.458679e-04 1.461838e-07 ; 0.262592 3.399800e-01 9.996108e-01 2.496150e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 350 376 - O_Lyso_44 CA_Lyso_48 1 2.227826e-03 3.649559e-06 ; 0.343342 3.399869e-01 9.997448e-01 2.501900e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 350 377 - O_Lyso_44 CB_Lyso_48 1 9.923719e-04 7.241405e-07 ; 0.300048 3.399900e-01 9.998056e-01 2.432425e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 378 - O_Lyso_44 CG_Lyso_48 1 1.048240e-03 8.715114e-07 ; 0.306645 3.152014e-01 6.174118e-01 2.880625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 379 - O_Lyso_44 CD_Lyso_48 1 1.308378e-03 1.483935e-06 ; 0.322934 2.883978e-01 3.666216e-01 5.910000e-06 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 380 - O_Lyso_44 CE_Lyso_48 1 6.395041e-04 3.792855e-07 ; 0.289859 2.695631e-01 2.541901e-01 6.105625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 350 381 - O_Lyso_44 NZ_Lyso_48 1 2.399841e-04 7.016589e-08 ; 0.257627 2.052008e-01 7.271396e-02 8.122425e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 350 382 - O_Lyso_44 C_Lyso_48 1 0.000000e+00 1.067389e-06 ; 0.317951 -1.067389e-06 1.967050e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 350 383 - O_Lyso_44 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 384 - O_Lyso_44 N_Lyso_49 1 0.000000e+00 8.785225e-07 ; 0.312833 -8.785225e-07 5.547500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 350 385 - O_Lyso_44 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 389 - O_Lyso_44 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 397 - O_Lyso_44 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 401 - O_Lyso_44 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 412 - O_Lyso_44 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 417 - O_Lyso_44 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 420 - O_Lyso_44 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 427 - O_Lyso_44 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 432 - O_Lyso_44 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 435 - O_Lyso_44 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 439 - O_Lyso_44 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 446 - O_Lyso_44 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 454 - O_Lyso_44 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 461 - O_Lyso_44 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 470 - O_Lyso_44 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 475 - O_Lyso_44 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 476 - O_Lyso_44 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 478 - O_Lyso_44 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 484 - O_Lyso_44 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 485 - O_Lyso_44 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 487 - O_Lyso_44 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 492 - O_Lyso_44 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 498 - O_Lyso_44 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 499 - O_Lyso_44 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 501 - O_Lyso_44 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 510 - O_Lyso_44 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 518 - O_Lyso_44 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 529 - O_Lyso_44 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 534 - O_Lyso_44 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 537 - O_Lyso_44 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 543 - O_Lyso_44 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 546 - O_Lyso_44 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 551 - O_Lyso_44 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 552 - O_Lyso_44 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 554 - O_Lyso_44 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 561 - O_Lyso_44 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 566 - O_Lyso_44 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 567 - O_Lyso_44 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 569 - O_Lyso_44 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 574 - O_Lyso_44 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 579 - O_Lyso_44 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 586 - O_Lyso_44 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 597 - O_Lyso_44 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 601 - O_Lyso_44 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 609 - O_Lyso_44 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 617 - O_Lyso_44 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 628 - O_Lyso_44 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 633 - O_Lyso_44 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 636 - O_Lyso_44 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 641 - O_Lyso_44 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 650 - O_Lyso_44 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 658 - O_Lyso_44 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 667 - O_Lyso_44 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 674 - O_Lyso_44 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 681 - O_Lyso_44 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 693 - O_Lyso_44 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 698 - O_Lyso_44 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 699 - O_Lyso_44 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 701 - O_Lyso_44 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 707 - O_Lyso_44 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 715 - O_Lyso_44 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 720 - O_Lyso_44 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 721 - O_Lyso_44 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 723 - O_Lyso_44 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 728 - O_Lyso_44 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 735 - O_Lyso_44 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 746 - O_Lyso_44 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 757 - O_Lyso_44 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 762 - O_Lyso_44 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 767 - O_Lyso_44 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 772 - O_Lyso_44 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 780 - O_Lyso_44 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 785 - O_Lyso_44 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 788 - O_Lyso_44 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 796 - O_Lyso_44 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 803 - O_Lyso_44 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 814 - O_Lyso_44 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 820 - O_Lyso_44 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 823 - O_Lyso_44 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 831 - O_Lyso_44 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 835 - O_Lyso_44 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 841 - O_Lyso_44 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 842 - O_Lyso_44 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 844 - O_Lyso_44 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 851 - O_Lyso_44 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 855 - O_Lyso_44 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 862 - O_Lyso_44 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 867 - O_Lyso_44 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 871 - O_Lyso_44 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 882 - O_Lyso_44 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 889 - O_Lyso_44 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 894 - O_Lyso_44 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 897 - O_Lyso_44 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 903 - O_Lyso_44 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 911 - O_Lyso_44 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 922 - O_Lyso_44 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 930 - O_Lyso_44 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 938 - O_Lyso_44 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 944 - O_Lyso_44 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 947 - O_Lyso_44 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 953 - O_Lyso_44 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 956 - O_Lyso_44 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 965 - O_Lyso_44 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 976 - O_Lyso_44 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 990 - O_Lyso_44 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 995 - O_Lyso_44 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 996 - O_Lyso_44 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 998 - O_Lyso_44 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1004 - O_Lyso_44 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1005 - O_Lyso_44 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1007 - O_Lyso_44 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1012 - O_Lyso_44 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1017 - O_Lyso_44 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1024 - O_Lyso_44 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1029 - O_Lyso_44 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1032 - O_Lyso_44 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1040 - O_Lyso_44 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1045 - O_Lyso_44 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1054 - O_Lyso_44 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1060 - O_Lyso_44 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1071 - O_Lyso_44 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1085 - O_Lyso_44 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1097 - O_Lyso_44 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1102 - O_Lyso_44 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1105 - O_Lyso_44 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1111 - O_Lyso_44 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1114 - O_Lyso_44 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1121 - O_Lyso_44 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1128 - O_Lyso_44 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1133 - O_Lyso_44 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1136 - O_Lyso_44 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1147 - O_Lyso_44 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1152 - O_Lyso_44 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1161 - O_Lyso_44 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1172 - O_Lyso_44 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1179 - O_Lyso_44 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1187 - O_Lyso_44 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1194 - O_Lyso_44 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1201 - O_Lyso_44 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1206 - O_Lyso_44 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1217 - O_Lyso_44 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1224 - O_Lyso_44 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1228 - O_Lyso_44 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1235 - O_Lyso_44 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1249 - O_Lyso_44 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1254 - O_Lyso_44 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1255 - O_Lyso_44 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1257 - O_Lyso_44 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1262 - O_Lyso_44 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 350 1274 - O_Lyso_44 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1283 - O_Lyso_44 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 350 1284 - N_Lyso_45 CD_Lyso_45 1 0.000000e+00 3.006785e-06 ; 0.346611 -3.006785e-06 9.979072e-01 6.970507e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 351 355 - N_Lyso_45 OE1_Lyso_45 1 5.362882e-04 6.156436e-07 ; 0.323585 1.167904e-01 3.770119e-01 3.890968e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 351 356 - N_Lyso_45 OE2_Lyso_45 1 5.362882e-04 6.156436e-07 ; 0.323585 1.167904e-01 3.770119e-01 3.890968e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 351 357 - N_Lyso_45 CA_Lyso_46 1 0.000000e+00 4.187732e-06 ; 0.356313 -4.187732e-06 9.999930e-01 9.999618e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 351 361 - N_Lyso_45 CB_Lyso_46 1 0.000000e+00 5.681322e-06 ; 0.365486 -5.681322e-06 6.100611e-01 2.070013e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 362 - N_Lyso_45 C_Lyso_46 1 2.000604e-03 1.011880e-05 ; 0.414312 9.888563e-02 3.087929e-01 4.514150e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 351 366 - N_Lyso_45 N_Lyso_47 1 2.905953e-03 9.959809e-06 ; 0.388294 2.119660e-01 5.069343e-01 8.220422e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 351 368 - N_Lyso_45 CA_Lyso_47 1 1.020333e-02 1.091943e-04 ; 0.469436 2.383549e-01 5.174269e-01 5.022692e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 351 369 - N_Lyso_45 CB_Lyso_47 1 4.159625e-03 3.272077e-05 ; 0.445959 1.321980e-01 3.311066e-02 2.532520e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 370 - N_Lyso_45 N_Lyso_48 1 2.081099e-03 8.186358e-06 ; 0.397313 1.322619e-01 1.760544e-02 1.197250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 351 376 - N_Lyso_45 CA_Lyso_48 1 1.116784e-02 1.269001e-04 ; 0.474150 2.457065e-01 1.598414e-01 1.236275e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 351 377 - N_Lyso_45 CB_Lyso_48 1 7.820094e-03 4.850892e-05 ; 0.428649 3.151682e-01 6.170138e-01 2.499675e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 378 - N_Lyso_45 CG_Lyso_48 1 5.485819e-03 3.307301e-05 ; 0.426618 2.274831e-01 1.121483e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 379 - N_Lyso_45 CD_Lyso_48 1 4.228298e-03 1.931440e-05 ; 0.407336 2.314142e-01 1.210571e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 380 - N_Lyso_45 CE_Lyso_48 1 2.025445e-03 4.370706e-06 ; 0.359478 2.346546e-01 1.289306e-01 1.357300e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 351 381 - N_Lyso_45 NZ_Lyso_48 1 1.583152e-03 3.692729e-06 ; 0.364170 1.696827e-01 3.644740e-02 2.164500e-05 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 351 382 - CA_Lyso_45 OE1_Lyso_45 1 0.000000e+00 5.417323e-07 ; 0.300480 -5.417323e-07 9.999536e-01 9.797065e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 352 356 - CA_Lyso_45 OE2_Lyso_45 1 0.000000e+00 5.417323e-07 ; 0.300480 -5.417323e-07 9.999536e-01 9.797065e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 352 357 - CA_Lyso_45 CB_Lyso_46 1 0.000000e+00 4.949394e-05 ; 0.437736 -4.949394e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 362 - CA_Lyso_45 CG_Lyso_46 1 0.000000e+00 7.364527e-04 ; 0.548187 -7.364527e-04 9.578498e-01 9.959081e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 352 363 - CA_Lyso_45 CD1_Lyso_46 1 0.000000e+00 3.639584e-05 ; 0.426666 -3.639584e-05 5.713250e-05 2.233589e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 352 364 - CA_Lyso_45 C_Lyso_46 1 0.000000e+00 9.998489e-06 ; 0.383114 -9.998489e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 352 366 - CA_Lyso_45 O_Lyso_46 1 0.000000e+00 4.043585e-05 ; 0.430425 -4.043585e-05 1.640573e-01 7.102529e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 352 367 - CA_Lyso_45 N_Lyso_47 1 0.000000e+00 4.916672e-06 ; 0.361110 -4.916672e-06 9.999994e-01 4.782770e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 352 368 - CA_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.573480e-05 ; 0.414518 -2.573480e-05 1.000000e+00 4.543059e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 352 369 - CA_Lyso_45 CB_Lyso_47 1 8.647968e-03 1.775149e-04 ; 0.523263 1.053254e-01 7.713772e-01 9.949267e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 370 - CA_Lyso_45 C_Lyso_47 1 9.728430e-03 1.290223e-04 ; 0.486523 1.833836e-01 7.502916e-01 2.121051e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 352 374 - CA_Lyso_45 N_Lyso_48 1 5.506591e-03 2.419245e-05 ; 0.404700 3.133472e-01 9.999090e-01 2.258065e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 352 376 - CA_Lyso_45 CA_Lyso_48 1 8.555104e-03 7.107510e-05 ; 0.450037 2.574383e-01 1.000000e+00 6.697732e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 352 377 - CA_Lyso_45 CB_Lyso_48 1 3.607403e-03 1.192878e-05 ; 0.385982 2.727302e-01 1.000000e+00 4.974932e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 378 - CA_Lyso_45 CG_Lyso_48 1 6.763892e-03 4.241656e-05 ; 0.429427 2.696485e-01 9.591355e-01 5.066320e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 379 - CA_Lyso_45 CD_Lyso_48 1 7.114126e-03 4.581512e-05 ; 0.431335 2.761686e-01 7.683527e-01 3.575287e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 380 - CA_Lyso_45 CE_Lyso_48 1 2.900325e-03 9.116720e-06 ; 0.382735 2.306718e-01 4.140516e-01 4.666870e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 352 381 - CA_Lyso_45 NZ_Lyso_48 1 3.799829e-03 1.691351e-05 ; 0.405582 2.134196e-01 2.306368e-01 3.635760e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 352 382 - CA_Lyso_45 C_Lyso_48 1 1.712042e-02 2.393533e-04 ; 0.490818 3.061467e-01 5.177359e-01 1.788750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 352 383 - CA_Lyso_45 N_Lyso_49 1 1.179228e-02 1.033127e-04 ; 0.454039 3.364972e-01 9.341548e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 352 385 - CA_Lyso_45 CA_Lyso_49 1 3.478453e-02 8.947348e-04 ; 0.543315 3.380788e-01 9.633315e-01 6.065125e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 352 386 - CA_Lyso_45 CB_Lyso_49 1 2.126519e-02 3.428972e-04 ; 0.502631 3.296968e-01 8.454624e-01 1.389305e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 352 387 - CB_Lyso_45 CA_Lyso_46 1 0.000000e+00 2.839899e-05 ; 0.417935 -2.839899e-05 9.999931e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 353 361 - CB_Lyso_45 CB_Lyso_46 1 0.000000e+00 2.026172e-05 ; 0.406340 -2.026172e-05 9.536833e-01 5.160630e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 353 362 - CB_Lyso_45 CG_Lyso_46 1 0.000000e+00 4.772529e-05 ; 0.436411 -4.772529e-05 6.128750e-05 2.730179e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 353 363 - CB_Lyso_45 C_Lyso_46 1 0.000000e+00 9.694666e-05 ; 0.462961 -9.694666e-05 2.482648e-02 5.850722e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 353 366 - CB_Lyso_45 N_Lyso_48 1 0.000000e+00 6.803173e-06 ; 0.371016 -6.803173e-06 4.855000e-06 1.140955e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 353 376 - CB_Lyso_45 CA_Lyso_48 1 1.242581e-02 2.907370e-04 ; 0.534806 1.327666e-01 8.968750e-02 6.784455e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 353 377 - CB_Lyso_45 CB_Lyso_48 1 1.190560e-02 1.496245e-04 ; 0.482179 2.368316e-01 5.549441e-01 5.548825e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 353 378 - CB_Lyso_45 CG_Lyso_48 1 4.904354e-03 5.238999e-05 ; 0.469293 1.147771e-01 4.656409e-02 4.997535e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 353 379 - CB_Lyso_45 CD_Lyso_48 1 8.381159e-03 9.507946e-05 ; 0.474020 1.846977e-01 1.394361e-01 3.842370e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 353 380 - CB_Lyso_45 CE_Lyso_48 1 6.493320e-03 5.325764e-05 ; 0.449075 1.979209e-01 1.965120e-01 4.187382e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 353 381 - CB_Lyso_45 NZ_Lyso_48 1 4.163620e-03 2.877967e-05 ; 0.436451 1.505901e-01 7.589772e-02 4.059680e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 353 382 - CB_Lyso_45 CA_Lyso_49 1 0.000000e+00 4.778539e-05 ; 0.436457 -4.778539e-05 7.448000e-05 2.058505e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 353 386 - CB_Lyso_45 CB_Lyso_49 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 7.785892e-03 2.007457e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 353 387 - CG_Lyso_45 O_Lyso_45 1 0.000000e+00 7.019551e-06 ; 0.371985 -7.019551e-06 9.959293e-01 9.668983e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 354 359 - CG_Lyso_45 N_Lyso_46 1 0.000000e+00 3.683927e-05 ; 0.427096 -3.683927e-05 9.991318e-01 9.909034e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 354 360 - CG_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.450704e-04 ; 0.478775 -1.450704e-04 5.614261e-01 8.125667e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 354 361 - CG_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.923356e-04 ; 0.490160 -1.923356e-04 1.010160e-02 1.581165e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 354 362 - CG_Lyso_45 CG_Lyso_46 1 0.000000e+00 6.381244e-05 ; 0.447104 -6.381244e-05 1.539000e-05 1.059168e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 354 363 - CG_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.813082e-05 ; 0.402595 -1.813082e-05 9.305000e-06 2.535167e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 354 364 - CG_Lyso_45 C_Lyso_46 1 0.000000e+00 1.319147e-05 ; 0.392065 -1.319147e-05 1.067500e-06 2.572657e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 354 366 - CG_Lyso_45 CA_Lyso_48 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 1.473808e-02 4.577112e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 354 377 - CG_Lyso_45 CB_Lyso_48 1 9.460025e-03 1.188105e-04 ; 0.482126 1.883084e-01 1.837842e-01 4.721062e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 354 378 - CG_Lyso_45 CG_Lyso_48 1 4.402727e-03 4.846793e-05 ; 0.471652 9.998367e-02 4.066700e-02 5.819395e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 354 379 - CG_Lyso_45 CD_Lyso_48 1 6.774943e-03 6.406594e-05 ; 0.459854 1.791118e-01 2.139579e-01 6.572420e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 354 380 - CG_Lyso_45 CE_Lyso_48 1 4.113621e-03 2.473913e-05 ; 0.426442 1.710032e-01 2.598868e-01 9.346700e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 354 381 - CG_Lyso_45 NZ_Lyso_48 1 2.899571e-03 1.275688e-05 ; 0.404795 1.647643e-01 1.893947e-01 7.690065e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 354 382 - CG_Lyso_45 N_Lyso_49 1 0.000000e+00 4.304249e-06 ; 0.357129 -4.304249e-06 4.345550e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 354 385 - CG_Lyso_45 CA_Lyso_49 1 1.165385e-02 2.486308e-04 ; 0.526641 1.365600e-01 3.424114e-02 2.406000e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 354 386 - CG_Lyso_45 CB_Lyso_49 1 6.599694e-03 6.424964e-05 ; 0.462088 1.694794e-01 7.333424e-02 2.716750e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 354 387 - CD_Lyso_45 C_Lyso_45 1 0.000000e+00 1.818215e-06 ; 0.332382 -1.818215e-06 9.984597e-01 7.073205e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 355 358 - CD_Lyso_45 O_Lyso_45 1 0.000000e+00 3.443476e-07 ; 0.289345 -3.443476e-07 3.340113e-01 1.202901e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 355 359 - CD_Lyso_45 N_Lyso_46 1 0.000000e+00 1.793932e-05 ; 0.402239 -1.793932e-05 1.169294e-02 1.047151e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 355 360 - CD_Lyso_45 CA_Lyso_46 1 0.000000e+00 6.134908e-06 ; 0.367833 -6.134908e-06 4.903087e-03 6.396410e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 355 361 - CD_Lyso_45 CA_Lyso_48 1 4.941625e-03 6.599565e-05 ; 0.487088 9.250479e-02 1.420321e-02 2.350615e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 355 377 - CD_Lyso_45 CB_Lyso_48 1 6.917284e-03 4.229489e-05 ; 0.427621 2.828286e-01 3.642657e-01 1.489102e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 355 378 - CD_Lyso_45 CG_Lyso_48 1 5.486149e-03 3.432208e-05 ; 0.429257 2.192308e-01 2.006525e-01 2.825110e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 355 379 - CD_Lyso_45 CD_Lyso_48 1 2.822848e-03 7.737616e-06 ; 0.374099 2.574588e-01 5.226282e-01 3.499030e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 355 380 - CD_Lyso_45 CE_Lyso_48 1 1.107852e-03 1.466974e-06 ; 0.331378 2.091614e-01 3.965405e-01 6.790707e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 355 381 - CD_Lyso_45 NZ_Lyso_48 1 5.624534e-04 3.834409e-07 ; 0.296667 2.062598e-01 3.150631e-01 5.708590e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 355 382 - CD_Lyso_45 C_Lyso_48 1 0.000000e+00 5.329992e-06 ; 0.363547 -5.329992e-06 1.290000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 355 383 - CD_Lyso_45 N_Lyso_49 1 0.000000e+00 1.725799e-06 ; 0.330940 -1.725799e-06 5.179850e-04 1.562550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 355 385 - CD_Lyso_45 CA_Lyso_49 1 0.000000e+00 2.386451e-04 ; 0.499052 -2.386451e-04 9.160495e-03 2.504820e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 355 386 - CD_Lyso_45 CB_Lyso_49 1 1.936698e-03 1.289286e-05 ; 0.433725 7.273012e-02 1.425558e-02 3.465592e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 355 387 - OE1_Lyso_45 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 356 - OE1_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 357 - OE1_Lyso_45 C_Lyso_45 1 9.952316e-04 2.099085e-06 ; 0.358111 1.179664e-01 4.095293e-01 4.131011e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 356 358 - OE1_Lyso_45 O_Lyso_45 1 5.970528e-04 1.087161e-06 ; 0.349446 8.197312e-02 5.509935e-01 1.119133e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 356 359 - OE1_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 367 - OE1_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 372 - OE1_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 373 - OE1_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 375 - OE1_Lyso_45 CA_Lyso_48 1 2.104230e-03 1.476944e-05 ; 0.437568 7.494840e-02 5.776082e-03 1.101862e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 356 377 - OE1_Lyso_45 CB_Lyso_48 1 2.272733e-03 5.033939e-06 ; 0.361044 2.565245e-01 2.341664e-01 1.596503e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 356 378 - OE1_Lyso_45 CG_Lyso_48 1 1.992277e-03 4.411379e-06 ; 0.361025 2.249392e-01 1.502478e-01 1.893177e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 356 379 - OE1_Lyso_45 CD_Lyso_48 1 1.214756e-03 1.420670e-06 ; 0.324589 2.596720e-01 4.083287e-01 2.618630e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 356 380 - OE1_Lyso_45 CE_Lyso_48 1 4.811324e-04 2.668884e-07 ; 0.286645 2.168400e-01 3.433835e-01 5.064780e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 356 381 - OE1_Lyso_45 NZ_Lyso_48 1 1.432814e-04 2.266534e-08 ; 0.232557 2.264422e-01 2.901362e-01 3.550525e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 356 382 - OE1_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 384 - OE1_Lyso_45 N_Lyso_49 1 0.000000e+00 5.384489e-07 ; 0.300328 -5.384489e-07 1.048350e-04 1.430250e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 356 385 - OE1_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 389 - OE1_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 397 - OE1_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 401 - OE1_Lyso_45 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 412 - OE1_Lyso_45 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 417 - OE1_Lyso_45 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 420 - OE1_Lyso_45 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 427 - OE1_Lyso_45 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 432 - OE1_Lyso_45 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 435 - OE1_Lyso_45 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 439 - OE1_Lyso_45 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 446 - OE1_Lyso_45 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 454 - OE1_Lyso_45 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 461 - OE1_Lyso_45 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 470 - OE1_Lyso_45 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 475 - OE1_Lyso_45 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 476 - OE1_Lyso_45 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 478 - OE1_Lyso_45 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 484 - OE1_Lyso_45 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 485 - OE1_Lyso_45 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 487 - OE1_Lyso_45 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 492 - OE1_Lyso_45 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 498 - OE1_Lyso_45 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 499 - OE1_Lyso_45 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 501 - OE1_Lyso_45 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 510 - OE1_Lyso_45 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 518 - OE1_Lyso_45 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 529 - OE1_Lyso_45 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 534 - OE1_Lyso_45 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 537 - OE1_Lyso_45 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 543 - OE1_Lyso_45 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 546 - OE1_Lyso_45 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 551 - OE1_Lyso_45 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 552 - OE1_Lyso_45 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 554 - OE1_Lyso_45 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 561 - OE1_Lyso_45 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 566 - OE1_Lyso_45 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 567 - OE1_Lyso_45 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 569 - OE1_Lyso_45 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 574 - OE1_Lyso_45 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 579 - OE1_Lyso_45 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 586 - OE1_Lyso_45 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 597 - OE1_Lyso_45 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 601 - OE1_Lyso_45 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 609 - OE1_Lyso_45 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 617 - OE1_Lyso_45 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 628 - OE1_Lyso_45 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 633 - OE1_Lyso_45 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 636 - OE1_Lyso_45 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 641 - OE1_Lyso_45 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 650 - OE1_Lyso_45 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 658 - OE1_Lyso_45 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 667 - OE1_Lyso_45 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 674 - OE1_Lyso_45 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 681 - OE1_Lyso_45 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 693 - OE1_Lyso_45 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 698 - OE1_Lyso_45 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 699 - OE1_Lyso_45 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 701 - OE1_Lyso_45 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 707 - OE1_Lyso_45 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 715 - OE1_Lyso_45 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 720 - OE1_Lyso_45 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 721 - OE1_Lyso_45 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 723 - OE1_Lyso_45 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 728 - OE1_Lyso_45 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 735 - OE1_Lyso_45 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 746 - OE1_Lyso_45 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 757 - OE1_Lyso_45 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 762 - OE1_Lyso_45 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 767 - OE1_Lyso_45 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 772 - OE1_Lyso_45 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 780 - OE1_Lyso_45 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 785 - OE1_Lyso_45 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 788 - OE1_Lyso_45 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 796 - OE1_Lyso_45 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 803 - OE1_Lyso_45 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 814 - OE1_Lyso_45 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 820 - OE1_Lyso_45 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 823 - OE1_Lyso_45 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 831 - OE1_Lyso_45 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 835 - OE1_Lyso_45 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 841 - OE1_Lyso_45 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 842 - OE1_Lyso_45 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 844 - OE1_Lyso_45 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 851 - OE1_Lyso_45 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 855 - OE1_Lyso_45 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 862 - OE1_Lyso_45 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 867 - OE1_Lyso_45 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 871 - OE1_Lyso_45 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 882 - OE1_Lyso_45 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 889 - OE1_Lyso_45 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 894 - OE1_Lyso_45 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 897 - OE1_Lyso_45 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 903 - OE1_Lyso_45 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 911 - OE1_Lyso_45 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 922 - OE1_Lyso_45 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 930 - OE1_Lyso_45 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 938 - OE1_Lyso_45 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 944 - OE1_Lyso_45 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 947 - OE1_Lyso_45 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 953 - OE1_Lyso_45 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 956 - OE1_Lyso_45 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 965 - OE1_Lyso_45 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 976 - OE1_Lyso_45 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 990 - OE1_Lyso_45 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 995 - OE1_Lyso_45 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 996 - OE1_Lyso_45 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 998 - OE1_Lyso_45 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1004 - OE1_Lyso_45 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1005 - OE1_Lyso_45 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1007 - OE1_Lyso_45 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1012 - OE1_Lyso_45 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1017 - OE1_Lyso_45 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1024 - OE1_Lyso_45 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1029 - OE1_Lyso_45 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1032 - OE1_Lyso_45 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1040 - OE1_Lyso_45 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1045 - OE1_Lyso_45 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1054 - OE1_Lyso_45 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1060 - OE1_Lyso_45 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1071 - OE1_Lyso_45 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1085 - OE1_Lyso_45 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1097 - OE1_Lyso_45 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1102 - OE1_Lyso_45 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1105 - OE1_Lyso_45 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1111 - OE1_Lyso_45 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1114 - OE1_Lyso_45 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1121 - OE1_Lyso_45 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1128 - OE1_Lyso_45 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1133 - OE1_Lyso_45 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1136 - OE1_Lyso_45 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1147 - OE1_Lyso_45 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1152 - OE1_Lyso_45 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1161 - OE1_Lyso_45 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1172 - OE1_Lyso_45 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1179 - OE1_Lyso_45 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1187 - OE1_Lyso_45 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1194 - OE1_Lyso_45 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1201 - OE1_Lyso_45 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1206 - OE1_Lyso_45 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1217 - OE1_Lyso_45 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1224 - OE1_Lyso_45 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1228 - OE1_Lyso_45 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1235 - OE1_Lyso_45 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1249 - OE1_Lyso_45 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1254 - OE1_Lyso_45 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1255 - OE1_Lyso_45 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1257 - OE1_Lyso_45 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1262 - OE1_Lyso_45 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 356 1274 - OE1_Lyso_45 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1283 - OE1_Lyso_45 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 356 1284 - OE2_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 357 - OE2_Lyso_45 C_Lyso_45 1 9.952316e-04 2.099085e-06 ; 0.358111 1.179664e-01 4.095293e-01 4.131011e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 357 358 - OE2_Lyso_45 O_Lyso_45 1 5.970528e-04 1.087161e-06 ; 0.349446 8.197312e-02 5.509935e-01 1.119133e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 357 359 - OE2_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 367 - OE2_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 372 - OE2_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 373 - OE2_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 375 - OE2_Lyso_45 CA_Lyso_48 1 2.104230e-03 1.476944e-05 ; 0.437568 7.494840e-02 5.776082e-03 1.101862e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 357 377 - OE2_Lyso_45 CB_Lyso_48 1 2.272733e-03 5.033939e-06 ; 0.361044 2.565245e-01 2.341664e-01 1.596503e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 357 378 - OE2_Lyso_45 CG_Lyso_48 1 1.992277e-03 4.411379e-06 ; 0.361025 2.249392e-01 1.502478e-01 1.893177e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 357 379 - OE2_Lyso_45 CD_Lyso_48 1 1.214756e-03 1.420670e-06 ; 0.324589 2.596720e-01 4.083287e-01 2.618630e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 357 380 - OE2_Lyso_45 CE_Lyso_48 1 4.811324e-04 2.668884e-07 ; 0.286645 2.168400e-01 3.433835e-01 5.064780e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 357 381 - OE2_Lyso_45 NZ_Lyso_48 1 1.432814e-04 2.266534e-08 ; 0.232557 2.264422e-01 2.901362e-01 3.550525e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 357 382 - OE2_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 384 - OE2_Lyso_45 N_Lyso_49 1 0.000000e+00 5.384489e-07 ; 0.300328 -5.384489e-07 1.048350e-04 1.430250e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 357 385 - OE2_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 389 - OE2_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 397 - OE2_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 401 - OE2_Lyso_45 O_Lyso_52 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 412 - OE2_Lyso_45 OD1_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 417 - OE2_Lyso_45 O_Lyso_53 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 420 - OE2_Lyso_45 O_Lyso_54 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 427 - OE2_Lyso_45 OD1_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 432 - OE2_Lyso_45 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 435 - OE2_Lyso_45 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 439 - OE2_Lyso_45 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 446 - OE2_Lyso_45 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 454 - OE2_Lyso_45 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 461 - OE2_Lyso_45 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 470 - OE2_Lyso_45 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 475 - OE2_Lyso_45 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 476 - OE2_Lyso_45 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 478 - OE2_Lyso_45 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 484 - OE2_Lyso_45 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 485 - OE2_Lyso_45 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 487 - OE2_Lyso_45 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 492 - OE2_Lyso_45 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 498 - OE2_Lyso_45 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 499 - OE2_Lyso_45 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 501 - OE2_Lyso_45 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 510 - OE2_Lyso_45 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 518 - OE2_Lyso_45 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 529 - OE2_Lyso_45 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 534 - OE2_Lyso_45 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 537 - OE2_Lyso_45 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 543 - OE2_Lyso_45 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 546 - OE2_Lyso_45 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 551 - OE2_Lyso_45 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 552 - OE2_Lyso_45 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 554 - OE2_Lyso_45 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 561 - OE2_Lyso_45 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 566 - OE2_Lyso_45 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 567 - OE2_Lyso_45 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 569 - OE2_Lyso_45 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 574 - OE2_Lyso_45 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 579 - OE2_Lyso_45 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 586 - OE2_Lyso_45 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 597 - OE2_Lyso_45 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 601 - OE2_Lyso_45 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 609 - OE2_Lyso_45 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 617 - OE2_Lyso_45 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 628 - OE2_Lyso_45 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 633 - OE2_Lyso_45 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 636 - OE2_Lyso_45 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 641 - OE2_Lyso_45 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 650 - OE2_Lyso_45 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 658 - OE2_Lyso_45 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 667 - OE2_Lyso_45 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 674 - OE2_Lyso_45 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 681 - OE2_Lyso_45 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 693 - OE2_Lyso_45 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 698 - OE2_Lyso_45 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 699 - OE2_Lyso_45 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 701 - OE2_Lyso_45 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 707 - OE2_Lyso_45 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 715 - OE2_Lyso_45 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 720 - OE2_Lyso_45 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 721 - OE2_Lyso_45 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 723 - OE2_Lyso_45 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 728 - OE2_Lyso_45 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 735 - OE2_Lyso_45 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 746 - OE2_Lyso_45 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 757 - OE2_Lyso_45 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 762 - OE2_Lyso_45 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 767 - OE2_Lyso_45 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 772 - OE2_Lyso_45 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 780 - OE2_Lyso_45 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 785 - OE2_Lyso_45 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 788 - OE2_Lyso_45 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 796 - OE2_Lyso_45 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 803 - OE2_Lyso_45 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 814 - OE2_Lyso_45 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 820 - OE2_Lyso_45 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 823 - OE2_Lyso_45 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 831 - OE2_Lyso_45 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 835 - OE2_Lyso_45 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 841 - OE2_Lyso_45 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 842 - OE2_Lyso_45 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 844 - OE2_Lyso_45 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 851 - OE2_Lyso_45 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 855 - OE2_Lyso_45 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 862 - OE2_Lyso_45 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 867 - OE2_Lyso_45 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 871 - OE2_Lyso_45 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 882 - OE2_Lyso_45 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 889 - OE2_Lyso_45 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 894 - OE2_Lyso_45 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 897 - OE2_Lyso_45 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 903 - OE2_Lyso_45 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 911 - OE2_Lyso_45 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 922 - OE2_Lyso_45 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 930 - OE2_Lyso_45 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 938 - OE2_Lyso_45 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 944 - OE2_Lyso_45 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 947 - OE2_Lyso_45 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 953 - OE2_Lyso_45 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 956 - OE2_Lyso_45 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 965 - OE2_Lyso_45 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 976 - OE2_Lyso_45 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 990 - OE2_Lyso_45 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 995 - OE2_Lyso_45 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 996 - OE2_Lyso_45 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 998 - OE2_Lyso_45 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1004 - OE2_Lyso_45 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1005 - OE2_Lyso_45 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1007 - OE2_Lyso_45 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1012 - OE2_Lyso_45 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1017 - OE2_Lyso_45 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1024 - OE2_Lyso_45 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1029 - OE2_Lyso_45 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1032 - OE2_Lyso_45 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1040 - OE2_Lyso_45 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1045 - OE2_Lyso_45 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1054 - OE2_Lyso_45 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1060 - OE2_Lyso_45 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1071 - OE2_Lyso_45 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1085 - OE2_Lyso_45 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1097 - OE2_Lyso_45 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1102 - OE2_Lyso_45 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1105 - OE2_Lyso_45 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1111 - OE2_Lyso_45 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1114 - OE2_Lyso_45 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1121 - OE2_Lyso_45 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1128 - OE2_Lyso_45 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1133 - OE2_Lyso_45 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1136 - OE2_Lyso_45 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1147 - OE2_Lyso_45 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1152 - OE2_Lyso_45 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1161 - OE2_Lyso_45 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1172 - OE2_Lyso_45 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1179 - OE2_Lyso_45 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1187 - OE2_Lyso_45 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1194 - OE2_Lyso_45 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1201 - OE2_Lyso_45 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1206 - OE2_Lyso_45 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1217 - OE2_Lyso_45 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1224 - OE2_Lyso_45 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1228 - OE2_Lyso_45 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1235 - OE2_Lyso_45 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1249 - OE2_Lyso_45 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1254 - OE2_Lyso_45 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1255 - OE2_Lyso_45 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1257 - OE2_Lyso_45 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1262 - OE2_Lyso_45 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 357 1274 - OE2_Lyso_45 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1283 - OE2_Lyso_45 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 357 1284 - C_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.839570e-04 ; 0.488345 -1.839570e-04 9.999960e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 358 363 - C_Lyso_45 CD1_Lyso_46 1 0.000000e+00 9.304993e-05 ; 0.461381 -9.304993e-05 3.322625e-01 4.526036e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 358 364 - C_Lyso_45 O_Lyso_46 1 0.000000e+00 4.129836e-06 ; 0.355900 -4.129836e-06 9.999915e-01 9.207371e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 358 367 - C_Lyso_45 N_Lyso_47 1 0.000000e+00 1.338561e-06 ; 0.324006 -1.338561e-06 1.000000e+00 9.692657e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 358 368 - C_Lyso_45 CA_Lyso_47 1 0.000000e+00 4.823824e-06 ; 0.360537 -4.823824e-06 9.999998e-01 8.073565e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 358 369 - C_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.316824e-05 ; 0.392007 -1.316824e-05 4.540543e-01 1.303476e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 358 370 - C_Lyso_45 C_Lyso_47 1 3.302310e-03 1.564904e-05 ; 0.409837 1.742160e-01 9.766778e-01 3.299846e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 358 374 - C_Lyso_45 N_Lyso_48 1 1.717923e-03 2.680246e-06 ; 0.340561 2.752789e-01 9.999647e-01 4.734217e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 358 376 - C_Lyso_45 CA_Lyso_48 1 4.371287e-03 1.789933e-05 ; 0.399980 2.668836e-01 1.000000e+00 5.573940e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 358 377 - C_Lyso_45 CB_Lyso_48 1 3.334907e-03 9.737515e-06 ; 0.378060 2.855350e-01 9.992713e-01 3.875553e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 358 378 - C_Lyso_45 CG_Lyso_48 1 4.873698e-03 2.360995e-05 ; 0.411345 2.515140e-01 3.506381e-01 2.635227e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 358 379 - C_Lyso_45 CD_Lyso_48 1 7.013359e-03 5.528221e-05 ; 0.446111 2.224368e-01 1.016662e-01 1.079540e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 358 380 - C_Lyso_45 CE_Lyso_48 1 6.024622e-03 3.999565e-05 ; 0.433525 2.268751e-01 1.108301e-01 1.343762e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 358 381 - C_Lyso_45 C_Lyso_48 1 7.604502e-03 4.384101e-05 ; 0.423450 3.297623e-01 8.194879e-01 1.701500e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 358 383 - C_Lyso_45 N_Lyso_49 1 2.971593e-03 6.493781e-06 ; 0.360234 3.399548e-01 9.991211e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 358 385 - C_Lyso_45 CA_Lyso_49 1 9.857009e-03 7.145580e-05 ; 0.439928 3.399326e-01 9.986899e-01 2.646775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 358 386 - C_Lyso_45 CB_Lyso_49 1 5.020903e-03 1.854750e-05 ; 0.393173 3.397961e-01 9.960432e-01 5.349400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 358 387 - O_Lyso_45 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 359 - O_Lyso_45 CB_Lyso_46 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999766e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 362 - O_Lyso_45 CG_Lyso_46 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.334762e-01 8.808343e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 359 363 - O_Lyso_45 CD1_Lyso_46 1 0.000000e+00 4.727267e-06 ; 0.359930 -4.727267e-06 2.178830e-03 2.493586e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 359 364 - O_Lyso_45 C_Lyso_46 1 0.000000e+00 6.047264e-07 ; 0.303247 -6.047264e-07 1.000000e+00 9.854900e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 359 366 - O_Lyso_45 O_Lyso_46 1 0.000000e+00 2.679663e-06 ; 0.343300 -2.679663e-06 1.000000e+00 8.910803e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 359 367 - O_Lyso_45 N_Lyso_47 1 0.000000e+00 2.488988e-06 ; 0.341194 -2.488988e-06 9.984479e-01 6.641909e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 359 368 - O_Lyso_45 CA_Lyso_47 1 0.000000e+00 5.593741e-06 ; 0.365013 -5.593741e-06 9.947016e-01 5.127971e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 359 369 - O_Lyso_45 CB_Lyso_47 1 0.000000e+00 2.035750e-06 ; 0.335527 -2.035750e-06 1.833342e-03 1.445355e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 370 - O_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 372 - O_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 373 - O_Lyso_45 C_Lyso_47 1 1.828643e-03 4.313083e-06 ; 0.364846 1.938251e-01 8.593254e-01 1.982898e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 359 374 - O_Lyso_45 O_Lyso_47 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.563191e-01 6.746696e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 359 375 - O_Lyso_45 N_Lyso_48 1 5.509017e-04 2.830108e-07 ; 0.283001 2.680929e-01 9.980222e-01 5.433622e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 359 376 - O_Lyso_45 CA_Lyso_48 1 1.194843e-03 1.407768e-06 ; 0.324990 2.535306e-01 9.998951e-01 7.225752e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 359 377 - O_Lyso_45 CB_Lyso_48 1 1.040687e-03 9.906069e-07 ; 0.313639 2.733246e-01 9.990534e-01 4.913107e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 378 - O_Lyso_45 CG_Lyso_48 1 1.447394e-03 2.111295e-06 ; 0.336765 2.480645e-01 5.740724e-01 4.613780e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 379 - O_Lyso_45 CD_Lyso_48 1 1.856962e-03 4.952998e-06 ; 0.372401 1.740516e-01 6.933170e-02 2.349970e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 380 - O_Lyso_45 CE_Lyso_48 1 1.627600e-03 4.079962e-06 ; 0.368568 1.623228e-01 6.477964e-02 2.758157e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 359 381 - O_Lyso_45 C_Lyso_48 1 1.725710e-03 2.190475e-06 ; 0.329050 3.398893e-01 9.978503e-01 1.191490e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 359 383 - O_Lyso_45 O_Lyso_48 1 6.361127e-03 4.073281e-05 ; 0.430925 2.483497e-01 6.288319e-01 5.025920e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 359 384 - O_Lyso_45 N_Lyso_49 1 3.592038e-04 9.487379e-08 ; 0.253299 3.399975e-01 9.999505e-01 2.493025e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 359 385 - O_Lyso_45 CA_Lyso_49 1 1.882533e-03 2.605835e-06 ; 0.333837 3.399995e-01 9.999912e-01 9.363025e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 359 386 - O_Lyso_45 CB_Lyso_49 1 8.829512e-04 5.732373e-07 ; 0.294261 3.400000e-01 1.000000e+00 1.200440e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 359 387 - O_Lyso_45 C_Lyso_49 1 0.000000e+00 9.794629e-07 ; 0.315681 -9.794629e-07 3.972950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 359 388 - O_Lyso_45 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 389 - O_Lyso_45 N_Lyso_50 1 0.000000e+00 8.963837e-07 ; 0.313358 -8.963837e-07 4.337500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 359 390 - O_Lyso_45 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 397 - O_Lyso_45 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 401 - O_Lyso_45 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 412 - O_Lyso_45 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 417 - O_Lyso_45 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 420 - O_Lyso_45 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 427 - O_Lyso_45 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 432 - O_Lyso_45 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 435 - O_Lyso_45 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 439 - O_Lyso_45 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 446 - O_Lyso_45 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 454 - O_Lyso_45 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 461 - O_Lyso_45 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 470 - O_Lyso_45 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 475 - O_Lyso_45 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 476 - O_Lyso_45 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 478 - O_Lyso_45 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 484 - O_Lyso_45 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 485 - O_Lyso_45 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 487 - O_Lyso_45 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 492 - O_Lyso_45 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 498 - O_Lyso_45 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 499 - O_Lyso_45 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 501 - O_Lyso_45 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 510 - O_Lyso_45 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 518 - O_Lyso_45 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 529 - O_Lyso_45 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 534 - O_Lyso_45 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 537 - O_Lyso_45 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 543 - O_Lyso_45 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 546 - O_Lyso_45 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 551 - O_Lyso_45 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 552 - O_Lyso_45 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 554 - O_Lyso_45 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 561 - O_Lyso_45 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 566 - O_Lyso_45 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 567 - O_Lyso_45 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 569 - O_Lyso_45 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 574 - O_Lyso_45 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 579 - O_Lyso_45 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 586 - O_Lyso_45 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 597 - O_Lyso_45 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 601 - O_Lyso_45 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 609 - O_Lyso_45 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 617 - O_Lyso_45 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 628 - O_Lyso_45 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 633 - O_Lyso_45 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 636 - O_Lyso_45 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 641 - O_Lyso_45 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 650 - O_Lyso_45 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 658 - O_Lyso_45 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 667 - O_Lyso_45 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 674 - O_Lyso_45 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 681 - O_Lyso_45 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 693 - O_Lyso_45 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 698 - O_Lyso_45 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 699 - O_Lyso_45 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 701 - O_Lyso_45 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 707 - O_Lyso_45 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 715 - O_Lyso_45 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 720 - O_Lyso_45 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 721 - O_Lyso_45 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 723 - O_Lyso_45 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 728 - O_Lyso_45 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 735 - O_Lyso_45 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 746 - O_Lyso_45 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 757 - O_Lyso_45 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 762 - O_Lyso_45 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 767 - O_Lyso_45 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 772 - O_Lyso_45 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 780 - O_Lyso_45 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 785 - O_Lyso_45 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 788 - O_Lyso_45 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 796 - O_Lyso_45 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 803 - O_Lyso_45 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 814 - O_Lyso_45 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 820 - O_Lyso_45 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 823 - O_Lyso_45 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 831 - O_Lyso_45 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 835 - O_Lyso_45 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 841 - O_Lyso_45 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 842 - O_Lyso_45 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 844 - O_Lyso_45 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 851 - O_Lyso_45 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 855 - O_Lyso_45 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 862 - O_Lyso_45 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 867 - O_Lyso_45 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 871 - O_Lyso_45 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 882 - O_Lyso_45 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 889 - O_Lyso_45 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 894 - O_Lyso_45 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 897 - O_Lyso_45 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 903 - O_Lyso_45 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 911 - O_Lyso_45 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 922 - O_Lyso_45 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 930 - O_Lyso_45 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 938 - O_Lyso_45 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 944 - O_Lyso_45 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 947 - O_Lyso_45 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 953 - O_Lyso_45 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 956 - O_Lyso_45 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 965 - O_Lyso_45 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 976 - O_Lyso_45 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 990 - O_Lyso_45 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 995 - O_Lyso_45 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 996 - O_Lyso_45 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 998 - O_Lyso_45 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1004 - O_Lyso_45 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1005 - O_Lyso_45 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1007 - O_Lyso_45 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1012 - O_Lyso_45 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1017 - O_Lyso_45 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1024 - O_Lyso_45 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1029 - O_Lyso_45 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1032 - O_Lyso_45 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1040 - O_Lyso_45 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1045 - O_Lyso_45 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1054 - O_Lyso_45 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1060 - O_Lyso_45 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1071 - O_Lyso_45 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1085 - O_Lyso_45 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1097 - O_Lyso_45 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1102 - O_Lyso_45 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1105 - O_Lyso_45 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1111 - O_Lyso_45 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1114 - O_Lyso_45 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1121 - O_Lyso_45 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1128 - O_Lyso_45 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1133 - O_Lyso_45 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1136 - O_Lyso_45 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1147 - O_Lyso_45 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1152 - O_Lyso_45 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1161 - O_Lyso_45 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1172 - O_Lyso_45 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1179 - O_Lyso_45 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1187 - O_Lyso_45 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1194 - O_Lyso_45 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1201 - O_Lyso_45 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1206 - O_Lyso_45 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1217 - O_Lyso_45 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1224 - O_Lyso_45 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1228 - O_Lyso_45 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1235 - O_Lyso_45 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1249 - O_Lyso_45 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1254 - O_Lyso_45 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1255 - O_Lyso_45 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1257 - O_Lyso_45 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1262 - O_Lyso_45 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 359 1274 - O_Lyso_45 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1283 - O_Lyso_45 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 359 1284 - N_Lyso_46 CD1_Lyso_46 1 0.000000e+00 4.369951e-05 ; 0.433218 -4.369951e-05 1.000000e+00 9.961141e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 360 364 - N_Lyso_46 CD2_Lyso_46 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.779666e-01 8.733533e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 360 365 - N_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.114109e-06 ; 0.355787 -4.114109e-06 9.999942e-01 9.999916e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 360 369 - N_Lyso_46 CB_Lyso_47 1 0.000000e+00 5.730310e-06 ; 0.365748 -5.730310e-06 5.469942e-01 1.557875e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 360 370 - N_Lyso_46 CG_Lyso_47 1 0.000000e+00 2.423169e-06 ; 0.340433 -2.423169e-06 1.300000e-06 3.043141e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 360 371 - N_Lyso_46 C_Lyso_47 1 2.338274e-03 1.153763e-05 ; 0.412607 1.184716e-01 4.459597e-01 4.454518e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 360 374 - N_Lyso_46 N_Lyso_48 1 3.529627e-03 1.067472e-05 ; 0.380281 2.917703e-01 8.203599e-01 2.818370e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 360 376 - N_Lyso_46 CA_Lyso_48 1 1.296596e-02 1.284878e-04 ; 0.463457 3.271053e-01 7.782221e-01 1.342140e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 360 377 - N_Lyso_46 CB_Lyso_48 1 6.784620e-03 5.224488e-05 ; 0.444378 2.202659e-01 9.746374e-02 2.657775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 360 378 - N_Lyso_46 N_Lyso_49 1 3.100635e-03 1.202413e-05 ; 0.396370 1.998884e-01 6.557746e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 360 385 - N_Lyso_46 CA_Lyso_49 1 1.241726e-02 1.376493e-04 ; 0.472199 2.800384e-01 3.116185e-01 2.569200e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 360 386 - N_Lyso_46 CB_Lyso_49 1 6.965159e-03 3.831279e-05 ; 0.420148 3.165616e-01 6.339606e-01 5.638775e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 360 387 - CA_Lyso_46 CB_Lyso_47 1 0.000000e+00 4.420394e-05 ; 0.433632 -4.420394e-05 9.999862e-01 9.999945e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 370 - CA_Lyso_46 CG_Lyso_47 1 0.000000e+00 2.996715e-05 ; 0.419811 -2.996715e-05 9.889143e-01 7.689648e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 361 371 - CA_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.114889e-05 ; 0.386607 -1.114889e-05 2.859547e-01 2.910610e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 361 372 - CA_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.114889e-05 ; 0.386607 -1.114889e-05 2.859547e-01 2.910610e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 361 373 - CA_Lyso_46 C_Lyso_47 1 0.000000e+00 9.668869e-06 ; 0.382045 -9.668869e-06 1.000000e+00 9.999940e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 361 374 - CA_Lyso_46 O_Lyso_47 1 0.000000e+00 4.954249e-05 ; 0.437772 -4.954249e-05 1.313069e-01 7.715936e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 361 375 - CA_Lyso_46 N_Lyso_48 1 0.000000e+00 3.877856e-06 ; 0.354038 -3.877856e-06 1.000000e+00 4.471014e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 361 376 - CA_Lyso_46 CA_Lyso_48 1 0.000000e+00 2.120203e-05 ; 0.407879 -2.120203e-05 1.000000e+00 4.465729e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 377 - CA_Lyso_46 CB_Lyso_48 1 7.830197e-03 1.504481e-04 ; 0.517530 1.018823e-01 8.633149e-01 1.190615e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 378 - CA_Lyso_46 CG_Lyso_48 1 0.000000e+00 2.356378e-04 ; 0.498525 -2.356378e-04 1.598514e-02 1.150612e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 379 - CA_Lyso_46 CD_Lyso_48 1 0.000000e+00 3.511023e-05 ; 0.425389 -3.511023e-05 3.690500e-05 3.185032e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 380 - CA_Lyso_46 CE_Lyso_48 1 0.000000e+00 3.378326e-05 ; 0.424025 -3.378326e-05 5.945000e-05 3.372363e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 381 - CA_Lyso_46 C_Lyso_48 1 8.304522e-03 9.967170e-05 ; 0.478494 1.729806e-01 9.306523e-01 3.220791e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 361 383 - CA_Lyso_46 N_Lyso_49 1 4.325606e-03 1.697160e-05 ; 0.397142 2.756202e-01 9.999989e-01 4.703065e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 361 385 - CA_Lyso_46 CA_Lyso_49 1 6.461766e-03 5.058198e-05 ; 0.445595 2.063701e-01 1.000000e+00 1.808008e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 386 - CA_Lyso_46 CB_Lyso_49 1 2.664047e-03 8.269773e-06 ; 0.381937 2.145508e-01 9.999948e-01 1.542095e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 387 - CA_Lyso_46 C_Lyso_49 1 1.728158e-02 2.390443e-04 ; 0.489947 3.123405e-01 5.840033e-01 6.766125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 361 388 - CA_Lyso_46 N_Lyso_50 1 1.163014e-02 1.003699e-04 ; 0.452901 3.369040e-01 9.415730e-01 3.775000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 361 390 - CA_Lyso_46 CA_Lyso_50 1 3.458738e-02 8.838936e-04 ; 0.542726 3.383572e-01 9.685591e-01 5.248200e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 391 - CA_Lyso_46 CB_Lyso_50 1 2.301462e-02 3.897090e-04 ; 0.506745 3.397873e-01 9.958718e-01 6.013100e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 392 - CA_Lyso_46 CG1_Lyso_50 1 1.267460e-02 1.188221e-04 ; 0.459191 3.379959e-01 9.617794e-01 6.322075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 393 - CA_Lyso_46 CG2_Lyso_50 1 7.985029e-03 1.071282e-04 ; 0.487459 1.487952e-01 2.449481e-02 1.356735e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 394 - CA_Lyso_46 CD_Lyso_50 1 1.803518e-02 3.298336e-04 ; 0.513290 2.465393e-01 1.624511e-01 6.997875e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 395 - CA_Lyso_46 CA_Lyso_54 1 2.163400e-02 7.460606e-04 ; 0.570523 1.568338e-01 2.838946e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 422 - CA_Lyso_46 CB_Lyso_54 1 2.153062e-02 3.411694e-04 ; 0.501171 3.396901e-01 9.939917e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 423 - CA_Lyso_46 OG1_Lyso_54 1 5.740829e-03 2.450527e-05 ; 0.402761 3.362248e-01 9.292204e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 361 424 - CA_Lyso_46 CG2_Lyso_54 1 1.410449e-02 1.472624e-04 ; 0.467508 3.377249e-01 9.567241e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 425 - CA_Lyso_46 CA_Lyso_56 1 0.000000e+00 3.483789e-05 ; 0.425113 -3.483789e-05 7.173700e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 361 437 - CA_Lyso_46 CG2_Lyso_58 1 7.678609e-03 1.583220e-04 ; 0.523652 9.310301e-02 8.221470e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 451 - CA_Lyso_46 CG_Lyso_66 1 0.000000e+00 8.249336e-05 ; 0.456774 -8.249336e-05 2.436875e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 361 514 - CA_Lyso_46 CD1_Lyso_66 1 9.498422e-03 1.830239e-04 ; 0.517777 1.232353e-01 1.477125e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 361 515 - CB_Lyso_46 CA_Lyso_47 1 0.000000e+00 2.804302e-05 ; 0.417496 -2.804302e-05 9.999949e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 369 - CB_Lyso_46 CB_Lyso_47 1 0.000000e+00 1.812717e-05 ; 0.402588 -1.812717e-05 9.500458e-01 4.544045e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 362 370 - CB_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.798243e-05 ; 0.402319 -1.798243e-05 2.936856e-01 8.348364e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 362 371 - CB_Lyso_46 OD1_Lyso_47 1 1.397305e-03 6.236565e-06 ; 0.405766 7.826667e-02 1.595575e-01 3.483000e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 362 372 - CB_Lyso_46 OD2_Lyso_47 1 1.397305e-03 6.236565e-06 ; 0.405766 7.826667e-02 1.595575e-01 3.483000e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 362 373 - CB_Lyso_46 C_Lyso_47 1 0.000000e+00 8.614879e-05 ; 0.458428 -8.614879e-05 4.523605e-02 6.871367e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 362 374 - CB_Lyso_46 N_Lyso_48 1 0.000000e+00 8.018358e-06 ; 0.376132 -8.018358e-06 3.500000e-07 1.187290e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 362 376 - CB_Lyso_46 CA_Lyso_49 1 0.000000e+00 1.666643e-04 ; 0.484344 -1.666643e-04 9.350350e-02 2.493158e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 386 - CB_Lyso_46 CB_Lyso_49 1 7.468010e-03 8.785729e-05 ; 0.476902 1.586982e-01 4.225697e-01 1.930584e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 387 - CB_Lyso_46 CA_Lyso_50 1 0.000000e+00 5.677553e-05 ; 0.442772 -5.677553e-05 7.512500e-06 1.054347e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 391 - CB_Lyso_46 CB_Lyso_50 1 2.484272e-02 5.444825e-04 ; 0.529010 2.833703e-01 3.324763e-01 1.148265e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 392 - CB_Lyso_46 CG1_Lyso_50 1 1.528580e-02 1.820562e-04 ; 0.477881 3.208567e-01 7.021559e-01 1.370225e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 362 393 - CB_Lyso_46 CG2_Lyso_50 1 0.000000e+00 2.159066e-04 ; 0.494905 -2.159066e-04 5.353392e-03 2.240025e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 394 - CB_Lyso_46 CA_Lyso_54 1 2.280842e-02 5.102281e-04 ; 0.530817 2.548977e-01 1.911215e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 422 - CB_Lyso_46 CB_Lyso_54 1 9.427194e-03 6.535097e-05 ; 0.436662 3.399796e-01 9.996029e-01 6.383750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 362 423 - CB_Lyso_46 OG1_Lyso_54 1 1.842054e-03 2.495621e-06 ; 0.332644 3.399116e-01 9.982829e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 362 424 - CB_Lyso_46 CG2_Lyso_54 1 9.234179e-03 6.304276e-05 ; 0.435551 3.381437e-01 9.645481e-01 1.414975e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 425 - CB_Lyso_46 CA_Lyso_56 1 1.515208e-02 1.832856e-04 ; 0.479118 3.131528e-01 5.933006e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 362 437 - CB_Lyso_46 CG2_Lyso_58 1 1.326424e-02 1.783475e-04 ; 0.487638 2.466255e-01 1.627235e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 451 - CB_Lyso_46 CD1_Lyso_66 1 0.000000e+00 1.416401e-05 ; 0.394396 -1.416401e-05 2.948675e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 515 - CB_Lyso_46 CD2_Lyso_66 1 0.000000e+00 1.913360e-05 ; 0.404405 -1.913360e-05 1.702000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 362 516 - CG_Lyso_46 O_Lyso_46 1 0.000000e+00 2.457799e-06 ; 0.340836 -2.457799e-06 1.000000e+00 9.993285e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 363 367 - CG_Lyso_46 N_Lyso_47 1 0.000000e+00 9.524023e-06 ; 0.381565 -9.524023e-06 9.999930e-01 9.999767e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 363 368 - CG_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.305269e-05 ; 0.432680 -4.305269e-05 1.000000e+00 9.924649e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 369 - CG_Lyso_46 CB_Lyso_47 1 0.000000e+00 6.560452e-05 ; 0.448137 -6.560452e-05 4.960799e-01 2.060977e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 363 370 - CG_Lyso_46 CG_Lyso_47 1 0.000000e+00 3.660892e-05 ; 0.426873 -3.660892e-05 1.222195e-01 3.691578e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 371 - CG_Lyso_46 OD1_Lyso_47 1 2.731466e-03 1.551122e-05 ; 0.422385 1.202502e-01 1.784204e-01 1.721588e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 363 372 - CG_Lyso_46 OD2_Lyso_47 1 2.731466e-03 1.551122e-05 ; 0.422385 1.202502e-01 1.784204e-01 1.721588e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 363 373 - CG_Lyso_46 C_Lyso_47 1 0.000000e+00 2.543479e-04 ; 0.501710 -2.543479e-04 1.004499e-02 2.542164e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 374 - CG_Lyso_46 CA_Lyso_49 1 1.791143e-02 5.612612e-04 ; 0.561486 1.429011e-01 3.559049e-01 2.210706e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 386 - CG_Lyso_46 CB_Lyso_49 1 1.112870e-02 1.652637e-04 ; 0.495780 1.873491e-01 6.337532e-01 1.658644e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 387 - CG_Lyso_46 C_Lyso_49 1 0.000000e+00 1.958519e-05 ; 0.405192 -1.958519e-05 4.913750e-05 1.033542e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 388 - CG_Lyso_46 N_Lyso_50 1 6.073587e-03 6.981231e-05 ; 0.475059 1.320987e-01 1.754966e-02 2.876925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 363 390 - CG_Lyso_46 CA_Lyso_50 1 3.735333e-02 1.092822e-03 ; 0.555099 3.191898e-01 6.672017e-01 9.234075e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 391 - CG_Lyso_46 CB_Lyso_50 1 1.335512e-02 1.553092e-04 ; 0.475983 2.871034e-01 9.983850e-01 3.755807e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 392 - CG_Lyso_46 CG1_Lyso_50 1 4.049243e-03 1.459260e-05 ; 0.391555 2.809021e-01 9.793585e-01 4.156397e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 363 393 - CG_Lyso_46 CG2_Lyso_50 1 6.961791e-03 6.669920e-05 ; 0.460857 1.816608e-01 1.162513e-01 3.398350e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 394 - CG_Lyso_46 CD_Lyso_50 1 1.040388e-02 1.074172e-04 ; 0.466638 2.519168e-01 7.951896e-01 5.929637e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 395 - CG_Lyso_46 N_Lyso_54 1 0.000000e+00 1.324540e-05 ; 0.392198 -1.324540e-05 9.535000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 363 421 - CG_Lyso_46 CA_Lyso_54 1 2.284385e-02 3.837794e-04 ; 0.506079 3.399359e-01 9.987538e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 422 - CG_Lyso_46 CB_Lyso_54 1 3.543934e-03 9.234903e-06 ; 0.370958 3.400000e-01 1.000000e+00 4.174200e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 423 - CG_Lyso_46 OG1_Lyso_54 1 1.030258e-03 7.804643e-07 ; 0.301926 3.399999e-01 9.999990e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 363 424 - CG_Lyso_46 CG2_Lyso_54 1 3.046227e-03 6.823449e-06 ; 0.361721 3.399856e-01 9.997195e-01 6.557275e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 425 - CG_Lyso_46 C_Lyso_54 1 6.870989e-03 1.018620e-04 ; 0.495639 1.158687e-01 1.279990e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 426 - CG_Lyso_46 O_Lyso_54 1 0.000000e+00 6.049463e-06 ; 0.367403 -6.049463e-06 6.576750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 363 427 - CG_Lyso_46 CA_Lyso_55 1 0.000000e+00 7.002661e-05 ; 0.450580 -7.002661e-05 8.567825e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 429 - CG_Lyso_46 N_Lyso_56 1 1.147508e-02 1.145360e-04 ; 0.464014 2.874153e-01 3.596839e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 363 436 - CG_Lyso_46 CA_Lyso_56 1 1.189530e-02 1.045446e-04 ; 0.454277 3.383681e-01 9.687661e-01 2.497875e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 363 437 - CG_Lyso_46 C_Lyso_56 1 1.363433e-02 1.423763e-04 ; 0.467520 3.264149e-01 7.678456e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 438 - CG_Lyso_46 O_Lyso_56 1 5.978132e-03 4.741138e-05 ; 0.446567 1.884466e-01 5.249627e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 363 439 - CG_Lyso_46 N_Lyso_57 1 1.010434e-02 1.057693e-04 ; 0.467708 2.413219e-01 1.467781e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 363 440 - CG_Lyso_46 CA_Lyso_57 1 3.517917e-02 1.018930e-03 ; 0.554170 3.036454e-01 4.931559e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 441 - CG_Lyso_46 C_Lyso_57 1 1.029927e-02 1.464518e-04 ; 0.492207 1.810749e-01 4.548558e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 363 445 - CG_Lyso_46 CA_Lyso_58 1 3.612708e-02 1.117232e-03 ; 0.560254 2.920535e-01 3.936326e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 448 - CG_Lyso_46 CB_Lyso_58 1 2.259041e-02 3.754154e-04 ; 0.505163 3.398415e-01 9.969219e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 449 - CG_Lyso_46 CG1_Lyso_58 1 2.084732e-02 3.544236e-04 ; 0.507083 3.065617e-01 5.219308e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 363 450 - CG_Lyso_46 CG2_Lyso_58 1 3.835824e-03 1.081879e-05 ; 0.375884 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 451 - CG_Lyso_46 CD_Lyso_58 1 1.731263e-02 2.481319e-04 ; 0.492856 3.019837e-01 4.774763e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 452 - CG_Lyso_46 CG_Lyso_66 1 2.043365e-02 6.694091e-04 ; 0.565663 1.559338e-01 2.789698e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 363 514 - CG_Lyso_46 CD1_Lyso_66 1 1.658460e-02 2.467421e-04 ; 0.495933 2.786807e-01 3.034987e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 515 - CG_Lyso_46 CD2_Lyso_66 1 9.758931e-03 1.600084e-04 ; 0.504030 1.487996e-01 2.428335e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 363 516 - CD1_Lyso_46 C_Lyso_46 1 0.000000e+00 2.777920e-06 ; 0.344331 -2.777920e-06 9.999973e-01 9.506102e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 364 366 - CD1_Lyso_46 O_Lyso_46 1 3.669924e-04 3.719352e-07 ; 0.316934 9.052883e-02 1.000000e+00 1.719816e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 364 367 - CD1_Lyso_46 N_Lyso_47 1 0.000000e+00 5.133274e-05 ; 0.439069 -5.133274e-05 8.081907e-01 3.092204e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 364 368 - CD1_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.219297e-04 ; 0.471892 -1.219297e-04 4.883483e-01 2.562960e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 369 - CD1_Lyso_46 N_Lyso_49 1 0.000000e+00 5.215101e-06 ; 0.362887 -5.215101e-06 4.387500e-06 1.698637e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 364 385 - CD1_Lyso_46 CA_Lyso_49 1 1.207229e-02 2.070379e-04 ; 0.507820 1.759824e-01 3.886165e-01 1.268662e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 386 - CD1_Lyso_46 CB_Lyso_49 1 5.041437e-03 2.904221e-05 ; 0.423395 2.187857e-01 8.081163e-01 1.147687e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 387 - CD1_Lyso_46 N_Lyso_50 1 4.152479e-03 2.751849e-05 ; 0.433397 1.566500e-01 2.828819e-02 4.998350e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 364 390 - CD1_Lyso_46 CA_Lyso_50 1 2.010904e-02 3.615699e-04 ; 0.511839 2.795957e-01 4.247052e-01 1.848825e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 391 - CD1_Lyso_46 CB_Lyso_50 1 9.102646e-03 7.344723e-05 ; 0.447852 2.820330e-01 9.822624e-01 4.078052e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 392 - CD1_Lyso_46 CG1_Lyso_50 1 1.710435e-03 2.668103e-06 ; 0.340551 2.741264e-01 9.854515e-01 4.771247e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 364 393 - CD1_Lyso_46 CG2_Lyso_50 1 2.083214e-03 8.553753e-06 ; 0.400163 1.268385e-01 4.142007e-02 3.516067e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 394 - CD1_Lyso_46 CD_Lyso_50 1 3.312739e-03 1.071673e-05 ; 0.384573 2.560071e-01 9.297591e-01 6.403015e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 395 - CD1_Lyso_46 CA_Lyso_54 1 0.000000e+00 3.429112e-05 ; 0.424553 -3.429112e-05 7.115250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 422 - CD1_Lyso_46 CB_Lyso_54 1 1.449779e-02 1.549904e-04 ; 0.469354 3.390307e-01 9.813289e-01 5.786175e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 423 - CD1_Lyso_46 OG1_Lyso_54 1 6.018874e-03 2.973597e-05 ; 0.412694 3.045708e-01 5.021111e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 364 424 - CD1_Lyso_46 CG2_Lyso_54 1 8.454795e-03 5.307109e-05 ; 0.429496 3.367349e-01 9.384822e-01 5.087850e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 425 - CD1_Lyso_46 CA_Lyso_56 1 4.442513e-03 6.419235e-05 ; 0.493525 7.686245e-02 5.995115e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 364 437 - CD1_Lyso_46 C_Lyso_56 1 0.000000e+00 8.345236e-06 ; 0.377387 -8.345236e-06 8.510000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 364 438 - CD1_Lyso_46 CA_Lyso_57 1 0.000000e+00 3.252095e-05 ; 0.422682 -3.252095e-05 1.164950e-04 2.501675e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 441 - CD1_Lyso_46 CA_Lyso_58 1 1.221352e-02 2.515222e-04 ; 0.523547 1.482672e-01 2.403323e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 448 - CD1_Lyso_46 CB_Lyso_58 1 1.501649e-02 1.662554e-04 ; 0.472101 3.390793e-01 9.822562e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 449 - CD1_Lyso_46 CG1_Lyso_58 1 1.201602e-02 1.138929e-04 ; 0.460033 3.169310e-01 6.385313e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 364 450 - CD1_Lyso_46 CG2_Lyso_58 1 2.586391e-03 4.918738e-06 ; 0.351987 3.399968e-01 9.999376e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 451 - CD1_Lyso_46 CD_Lyso_58 1 7.396221e-03 4.130638e-05 ; 0.421212 3.310874e-01 8.408779e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 452 - CD1_Lyso_46 CB_Lyso_66 1 0.000000e+00 1.625647e-05 ; 0.398950 -1.625647e-05 8.873250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 364 513 - CD1_Lyso_46 CG_Lyso_66 1 1.499604e-02 1.858735e-04 ; 0.481068 3.024654e-01 4.819697e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 364 514 - CD1_Lyso_46 CD1_Lyso_66 1 3.222722e-03 8.036538e-06 ; 0.368249 3.230850e-01 7.197009e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 515 - CD1_Lyso_46 CD2_Lyso_66 1 4.809857e-03 2.088010e-05 ; 0.403893 2.769949e-01 2.937111e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 364 516 - CD2_Lyso_46 C_Lyso_46 1 0.000000e+00 2.330842e-05 ; 0.411111 -2.330842e-05 9.999999e-01 9.987115e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 366 - CD2_Lyso_46 O_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.128914e-01 2.028797e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 365 367 - CD2_Lyso_46 N_Lyso_47 1 0.000000e+00 3.795979e-05 ; 0.428164 -3.795979e-05 3.244962e-01 5.288323e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 365 368 - CD2_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.565009e-04 ; 0.481811 -1.565009e-04 1.118234e-01 2.858095e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 369 - CD2_Lyso_46 CG_Lyso_47 1 0.000000e+00 4.581220e-06 ; 0.358990 -4.581220e-06 4.255500e-05 1.192483e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 371 - CD2_Lyso_46 OD1_Lyso_47 1 0.000000e+00 9.659663e-07 ; 0.315317 -9.659663e-07 1.538525e-03 8.348335e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 365 372 - CD2_Lyso_46 OD2_Lyso_47 1 0.000000e+00 9.659663e-07 ; 0.315317 -9.659663e-07 1.538525e-03 8.348335e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 365 373 - CD2_Lyso_46 CB_Lyso_50 1 1.034168e-02 2.040512e-04 ; 0.519826 1.310336e-01 3.410655e-02 2.668430e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 392 - CD2_Lyso_46 CG1_Lyso_50 1 1.102552e-02 1.180120e-04 ; 0.469448 2.575206e-01 4.674131e-01 3.125603e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 365 393 - CD2_Lyso_46 CG2_Lyso_50 1 0.000000e+00 8.930441e-06 ; 0.379524 -8.930441e-06 2.295600e-03 2.970030e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 394 - CD2_Lyso_46 CD_Lyso_50 1 0.000000e+00 1.149210e-04 ; 0.469570 -1.149210e-04 7.851055e-03 4.472145e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 395 - CD2_Lyso_46 CA_Lyso_54 1 1.778493e-02 2.361716e-04 ; 0.486627 3.348240e-01 9.042497e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 422 - CD2_Lyso_46 CB_Lyso_54 1 3.008602e-03 6.655652e-06 ; 0.360970 3.400000e-01 1.000000e+00 5.001750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 423 - CD2_Lyso_46 OG1_Lyso_54 1 8.380911e-04 5.165629e-07 ; 0.291724 3.399376e-01 9.987875e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 365 424 - CD2_Lyso_46 CG2_Lyso_54 1 4.752640e-03 1.662085e-05 ; 0.389601 3.397477e-01 9.951062e-01 5.001525e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 425 - CD2_Lyso_46 C_Lyso_54 1 5.931984e-03 4.934803e-05 ; 0.450137 1.782667e-01 4.306838e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 426 - CD2_Lyso_46 O_Lyso_54 1 0.000000e+00 1.521935e-06 ; 0.327491 -1.521935e-06 1.242902e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 365 427 - CD2_Lyso_46 N_Lyso_55 1 0.000000e+00 3.713935e-06 ; 0.352766 -3.713935e-06 1.294900e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 365 428 - CD2_Lyso_46 CA_Lyso_55 1 1.206591e-02 2.425724e-04 ; 0.521451 1.500441e-01 2.487815e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 429 - CD2_Lyso_46 C_Lyso_55 1 5.735222e-03 5.105407e-05 ; 0.455247 1.610683e-01 3.082606e-02 2.471975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 434 - CD2_Lyso_46 N_Lyso_56 1 3.731410e-03 1.042664e-05 ; 0.375300 3.338425e-01 8.871552e-01 2.900000e-07 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 365 436 - CD2_Lyso_46 CA_Lyso_56 1 1.613731e-03 1.915137e-06 ; 0.325383 3.399403e-01 9.988391e-01 2.499275e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 365 437 - CD2_Lyso_46 C_Lyso_56 1 1.981441e-03 2.888788e-06 ; 0.336736 3.397711e-01 9.955581e-01 2.501925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 438 - CD2_Lyso_46 O_Lyso_56 1 2.109503e-03 3.333031e-06 ; 0.341279 3.337804e-01 8.860846e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 365 439 - CD2_Lyso_46 N_Lyso_57 1 3.587248e-03 9.597959e-06 ; 0.372594 3.351845e-01 9.106112e-01 2.366100e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 365 440 - CD2_Lyso_46 CA_Lyso_57 1 1.232628e-02 1.122709e-04 ; 0.456989 3.383269e-01 9.679890e-01 2.501900e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 441 - CD2_Lyso_46 CB_Lyso_57 1 6.130646e-03 1.242249e-04 ; 0.522136 7.563865e-02 5.854132e-03 1.356750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 442 - CD2_Lyso_46 C_Lyso_57 1 7.793544e-03 5.135360e-05 ; 0.432985 2.956917e-01 4.224891e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 365 445 - CD2_Lyso_46 O_Lyso_57 1 2.483832e-03 9.258556e-06 ; 0.393765 1.665870e-01 3.431811e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 365 446 - CD2_Lyso_46 N_Lyso_58 1 4.913182e-03 3.033174e-05 ; 0.428308 1.989611e-01 6.440562e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 365 447 - CD2_Lyso_46 CA_Lyso_58 1 2.119417e-02 3.774027e-04 ; 0.511012 2.975555e-01 4.380815e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 448 - CD2_Lyso_46 CB_Lyso_58 1 1.470776e-02 1.599440e-04 ; 0.470692 3.381155e-01 9.640188e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 365 449 - CD2_Lyso_46 CG1_Lyso_58 1 9.939306e-03 8.159897e-05 ; 0.449147 3.026686e-01 4.838780e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 365 450 - CD2_Lyso_46 CG2_Lyso_58 1 2.730038e-03 5.480416e-06 ; 0.355174 3.399882e-01 9.997714e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 451 - CD2_Lyso_46 CD_Lyso_58 1 8.640411e-03 7.053366e-05 ; 0.448722 2.646137e-01 2.308667e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 452 - CD2_Lyso_46 CD2_Lyso_66 1 0.000000e+00 1.153407e-05 ; 0.387702 -1.153407e-05 1.403125e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 365 516 - C_Lyso_46 CG_Lyso_47 1 0.000000e+00 8.610316e-06 ; 0.378371 -8.610316e-06 9.999739e-01 9.220448e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 366 371 - C_Lyso_46 OD1_Lyso_47 1 0.000000e+00 3.008468e-06 ; 0.346627 -3.008468e-06 4.660207e-01 3.517864e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 366 372 - C_Lyso_46 OD2_Lyso_47 1 0.000000e+00 3.008468e-06 ; 0.346627 -3.008468e-06 4.660207e-01 3.517864e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 366 373 - C_Lyso_46 O_Lyso_47 1 0.000000e+00 6.058933e-06 ; 0.367451 -6.058933e-06 9.999727e-01 9.519252e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 366 375 - C_Lyso_46 N_Lyso_48 1 0.000000e+00 1.038506e-06 ; 0.317225 -1.038506e-06 9.999994e-01 9.804466e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 366 376 - C_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.806470e-06 ; 0.353490 -3.806470e-06 1.000000e+00 8.828613e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 377 - C_Lyso_46 CB_Lyso_48 1 0.000000e+00 1.221860e-05 ; 0.389570 -1.221860e-05 6.759109e-01 2.391390e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 366 378 - C_Lyso_46 CG_Lyso_48 1 0.000000e+00 5.125230e-06 ; 0.362362 -5.125230e-06 2.580737e-03 1.904909e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 366 379 - C_Lyso_46 C_Lyso_48 1 2.462086e-03 9.983806e-06 ; 0.399330 1.517925e-01 9.978311e-01 5.213944e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 366 383 - C_Lyso_46 N_Lyso_49 1 1.434661e-03 2.110288e-06 ; 0.337235 2.438355e-01 9.999939e-01 8.725725e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 366 385 - C_Lyso_46 CA_Lyso_49 1 3.759443e-03 1.595066e-05 ; 0.402355 2.215177e-01 9.999996e-01 1.346723e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 386 - C_Lyso_46 CB_Lyso_49 1 2.902814e-03 9.013102e-06 ; 0.381952 2.337245e-01 9.983276e-01 1.060387e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 366 387 - C_Lyso_46 C_Lyso_49 1 7.899218e-03 4.836344e-05 ; 0.427716 3.225455e-01 7.121910e-01 3.264750e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 366 388 - C_Lyso_46 N_Lyso_50 1 3.349384e-03 8.249869e-06 ; 0.367491 3.399560e-01 9.991456e-01 3.993500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 366 390 - C_Lyso_46 CA_Lyso_50 1 1.106280e-02 9.001058e-05 ; 0.448475 3.399198e-01 9.984410e-01 3.863275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 391 - C_Lyso_46 CB_Lyso_50 1 6.836911e-03 3.437861e-05 ; 0.413909 3.399159e-01 9.983669e-01 4.742375e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 392 - C_Lyso_46 CG1_Lyso_50 1 5.511801e-03 2.249535e-05 ; 0.399761 3.376247e-01 9.548614e-01 4.999725e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 366 393 - C_Lyso_46 CG2_Lyso_50 1 2.263462e-03 8.085909e-06 ; 0.390984 1.584008e-01 2.926787e-02 4.347800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 366 394 - C_Lyso_46 CD_Lyso_50 1 2.954823e-03 1.840213e-05 ; 0.428933 1.186137e-01 1.350167e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 366 395 - C_Lyso_46 N_Lyso_51 1 0.000000e+00 3.305087e-06 ; 0.349354 -3.305087e-06 5.100000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 366 398 - C_Lyso_46 CA_Lyso_54 1 8.266238e-03 1.241958e-04 ; 0.496745 1.375463e-01 1.951074e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 422 - C_Lyso_46 CB_Lyso_54 1 9.237524e-03 6.305863e-05 ; 0.435543 3.383036e-01 9.675510e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 366 423 - C_Lyso_46 OG1_Lyso_54 1 1.830352e-03 2.564798e-06 ; 0.334518 3.265547e-01 7.699346e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 366 424 - C_Lyso_46 CG2_Lyso_54 1 3.858360e-03 1.098629e-05 ; 0.376480 3.387619e-01 9.762113e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 366 425 - C_Lyso_46 CG2_Lyso_58 1 0.000000e+00 7.732271e-06 ; 0.374995 -7.732271e-06 2.006000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 366 451 - O_Lyso_46 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 367 - O_Lyso_46 CB_Lyso_47 1 0.000000e+00 2.850294e-05 ; 0.418062 -2.850294e-05 9.999973e-01 9.999308e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 367 370 - O_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.545142e-06 ; 0.327904 -1.545142e-06 1.153550e-04 2.159106e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 367 371 - O_Lyso_46 OD1_Lyso_47 1 0.000000e+00 4.701043e-05 ; 0.435863 -4.701043e-05 3.560074e-01 3.350317e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 367 372 - O_Lyso_46 OD2_Lyso_47 1 0.000000e+00 4.701043e-05 ; 0.435863 -4.701043e-05 3.560074e-01 3.350317e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 367 373 - O_Lyso_46 C_Lyso_47 1 0.000000e+00 4.888115e-07 ; 0.297917 -4.888115e-07 1.000000e+00 9.974562e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 367 374 - O_Lyso_46 O_Lyso_47 1 0.000000e+00 2.611973e-06 ; 0.342568 -2.611973e-06 1.000000e+00 9.688636e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 367 375 - O_Lyso_46 N_Lyso_48 1 0.000000e+00 1.281555e-06 ; 0.322833 -1.281555e-06 9.999905e-01 8.079157e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 367 376 - O_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.294657e-06 ; 0.349262 -3.294657e-06 9.999522e-01 6.561716e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 377 - O_Lyso_46 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.384092e-03 2.634626e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 367 378 - O_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.885568e-06 ; 0.360919 -4.885568e-06 4.933250e-05 2.446592e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 367 379 - O_Lyso_46 C_Lyso_48 1 1.128866e-03 1.930771e-06 ; 0.345818 1.650038e-01 9.905190e-01 4.003153e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 367 383 - O_Lyso_46 O_Lyso_48 1 2.074071e-03 1.134196e-05 ; 0.419737 9.481985e-02 7.003569e-01 1.108061e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 367 384 - O_Lyso_46 N_Lyso_49 1 4.013539e-04 1.761354e-07 ; 0.275668 2.286379e-01 9.999931e-01 1.172586e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 367 385 - O_Lyso_46 CA_Lyso_49 1 9.264319e-04 1.048064e-06 ; 0.322797 2.047290e-01 1.000000e+00 1.866634e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 386 - O_Lyso_46 CB_Lyso_49 1 8.224830e-04 7.995274e-07 ; 0.314739 2.115244e-01 9.996872e-01 1.635068e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 367 387 - O_Lyso_46 C_Lyso_49 1 1.710338e-03 2.231287e-06 ; 0.330556 3.277545e-01 9.998299e-01 1.706207e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 367 388 - O_Lyso_46 O_Lyso_49 1 5.759808e-03 3.771168e-05 ; 0.432525 2.199278e-01 6.179975e-01 8.584032e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 367 389 - O_Lyso_46 N_Lyso_50 1 3.810326e-04 1.067543e-07 ; 0.255802 3.400000e-01 1.000000e+00 4.539150e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 367 390 - O_Lyso_46 CA_Lyso_50 1 2.043141e-03 3.069430e-06 ; 0.338423 3.400000e-01 1.000000e+00 9.239025e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 391 - O_Lyso_46 CB_Lyso_50 1 1.221053e-03 1.096303e-06 ; 0.310598 3.399998e-01 9.999959e-01 7.047725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 392 - O_Lyso_46 CG1_Lyso_50 1 1.073970e-03 8.518137e-07 ; 0.304246 3.385165e-01 9.715644e-01 9.441975e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 367 393 - O_Lyso_46 CG2_Lyso_50 1 1.125123e-03 1.334370e-06 ; 0.325346 2.371723e-01 1.353997e-01 8.790450e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 367 394 - O_Lyso_46 CD_Lyso_50 1 3.108011e-03 8.048326e-06 ; 0.370570 3.000540e-01 4.598915e-01 1.101345e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 367 395 - O_Lyso_46 C_Lyso_50 1 2.838155e-03 1.068241e-05 ; 0.394402 1.885138e-01 5.256488e-02 3.354650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 367 396 - O_Lyso_46 O_Lyso_50 1 0.000000e+00 5.099761e-06 ; 0.362212 -5.099761e-06 1.315250e-05 9.964050e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 367 397 - O_Lyso_46 N_Lyso_51 1 1.934785e-03 5.322653e-06 ; 0.374325 1.758236e-01 4.107021e-02 6.480500e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 367 398 - O_Lyso_46 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 401 - O_Lyso_46 O_Lyso_52 1 6.924721e-03 3.811848e-05 ; 0.420200 3.144916e-01 6.089492e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 367 412 - O_Lyso_46 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 417 - O_Lyso_46 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 420 - O_Lyso_46 CA_Lyso_54 1 0.000000e+00 5.711012e-06 ; 0.365645 -5.711012e-06 1.127150e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 422 - O_Lyso_46 CB_Lyso_54 1 6.684882e-03 3.787612e-05 ; 0.422226 2.949593e-01 4.165146e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 367 423 - O_Lyso_46 OG1_Lyso_54 1 1.102703e-03 1.343460e-06 ; 0.326809 2.262729e-01 1.095398e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 367 424 - O_Lyso_46 CG2_Lyso_54 1 2.309224e-03 4.008955e-06 ; 0.346679 3.325378e-01 8.649316e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 367 425 - O_Lyso_46 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 427 - O_Lyso_46 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 432 - O_Lyso_46 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 435 - O_Lyso_46 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 439 - O_Lyso_46 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 446 - O_Lyso_46 CG2_Lyso_58 1 0.000000e+00 2.297997e-06 ; 0.338932 -2.297997e-06 4.100500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 367 451 - O_Lyso_46 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 454 - O_Lyso_46 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 461 - O_Lyso_46 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 470 - O_Lyso_46 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 475 - O_Lyso_46 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 476 - O_Lyso_46 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 478 - O_Lyso_46 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 484 - O_Lyso_46 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 485 - O_Lyso_46 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 487 - O_Lyso_46 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 492 - O_Lyso_46 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 498 - O_Lyso_46 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 499 - O_Lyso_46 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 501 - O_Lyso_46 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 510 - O_Lyso_46 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 518 - O_Lyso_46 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 529 - O_Lyso_46 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 534 - O_Lyso_46 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 537 - O_Lyso_46 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 543 - O_Lyso_46 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 546 - O_Lyso_46 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 551 - O_Lyso_46 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 552 - O_Lyso_46 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 554 - O_Lyso_46 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 561 - O_Lyso_46 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 566 - O_Lyso_46 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 567 - O_Lyso_46 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 569 - O_Lyso_46 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 574 - O_Lyso_46 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 579 - O_Lyso_46 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 586 - O_Lyso_46 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 597 - O_Lyso_46 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 601 - O_Lyso_46 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 609 - O_Lyso_46 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 617 - O_Lyso_46 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 628 - O_Lyso_46 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 633 - O_Lyso_46 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 636 - O_Lyso_46 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 641 - O_Lyso_46 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 650 - O_Lyso_46 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 658 - O_Lyso_46 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 667 - O_Lyso_46 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 674 - O_Lyso_46 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 681 - O_Lyso_46 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 693 - O_Lyso_46 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 698 - O_Lyso_46 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 699 - O_Lyso_46 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 701 - O_Lyso_46 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 707 - O_Lyso_46 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 715 - O_Lyso_46 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 720 - O_Lyso_46 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 721 - O_Lyso_46 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 723 - O_Lyso_46 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 728 - O_Lyso_46 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 735 - O_Lyso_46 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 746 - O_Lyso_46 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 757 - O_Lyso_46 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 762 - O_Lyso_46 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 767 - O_Lyso_46 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 772 - O_Lyso_46 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 780 - O_Lyso_46 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 785 - O_Lyso_46 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 788 - O_Lyso_46 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 796 - O_Lyso_46 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 803 - O_Lyso_46 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 814 - O_Lyso_46 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 820 - O_Lyso_46 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 823 - O_Lyso_46 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 831 - O_Lyso_46 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 835 - O_Lyso_46 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 841 - O_Lyso_46 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 842 - O_Lyso_46 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 844 - O_Lyso_46 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 851 - O_Lyso_46 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 855 - O_Lyso_46 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 862 - O_Lyso_46 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 867 - O_Lyso_46 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 871 - O_Lyso_46 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 882 - O_Lyso_46 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 889 - O_Lyso_46 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 894 - O_Lyso_46 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 897 - O_Lyso_46 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 903 - O_Lyso_46 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 911 - O_Lyso_46 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 922 - O_Lyso_46 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 930 - O_Lyso_46 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 938 - O_Lyso_46 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 944 - O_Lyso_46 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 947 - O_Lyso_46 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 953 - O_Lyso_46 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 956 - O_Lyso_46 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 965 - O_Lyso_46 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 976 - O_Lyso_46 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 990 - O_Lyso_46 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 995 - O_Lyso_46 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 996 - O_Lyso_46 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 998 - O_Lyso_46 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1004 - O_Lyso_46 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1005 - O_Lyso_46 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1007 - O_Lyso_46 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1012 - O_Lyso_46 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1017 - O_Lyso_46 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1024 - O_Lyso_46 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1029 - O_Lyso_46 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1032 - O_Lyso_46 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1040 - O_Lyso_46 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1045 - O_Lyso_46 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1054 - O_Lyso_46 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1060 - O_Lyso_46 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1071 - O_Lyso_46 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1085 - O_Lyso_46 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1097 - O_Lyso_46 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1102 - O_Lyso_46 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1105 - O_Lyso_46 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1111 - O_Lyso_46 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1114 - O_Lyso_46 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1121 - O_Lyso_46 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1128 - O_Lyso_46 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1133 - O_Lyso_46 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1136 - O_Lyso_46 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1147 - O_Lyso_46 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1152 - O_Lyso_46 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1161 - O_Lyso_46 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1172 - O_Lyso_46 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1179 - O_Lyso_46 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1187 - O_Lyso_46 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1194 - O_Lyso_46 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1201 - O_Lyso_46 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1206 - O_Lyso_46 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1217 - O_Lyso_46 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1224 - O_Lyso_46 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1228 - O_Lyso_46 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1235 - O_Lyso_46 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1249 - O_Lyso_46 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1254 - O_Lyso_46 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1255 - O_Lyso_46 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1257 - O_Lyso_46 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1262 - O_Lyso_46 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 367 1274 - O_Lyso_46 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1283 - O_Lyso_46 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 367 1284 - N_Lyso_47 OD1_Lyso_47 1 0.000000e+00 1.054160e-06 ; 0.317621 -1.054160e-06 7.860198e-01 7.602072e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 368 372 - N_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.054160e-06 ; 0.317621 -1.054160e-06 7.860198e-01 7.602072e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 368 373 - N_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.670123e-06 ; 0.352417 -3.670123e-06 9.999925e-01 9.999056e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 377 - N_Lyso_47 CB_Lyso_48 1 0.000000e+00 5.390363e-06 ; 0.363888 -5.390363e-06 5.134679e-01 1.692138e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 368 378 - N_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.308157e-06 ; 0.349381 -3.308157e-06 4.642600e-04 7.797786e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 368 379 - N_Lyso_47 C_Lyso_48 1 2.618297e-03 1.311522e-05 ; 0.413643 1.306780e-01 3.726296e-01 2.935613e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 368 383 - N_Lyso_47 N_Lyso_49 1 3.880370e-03 1.296455e-05 ; 0.386646 2.903546e-01 6.366578e-01 2.248302e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 368 385 - N_Lyso_47 CA_Lyso_49 1 1.240943e-02 1.355612e-04 ; 0.471047 2.839934e-01 4.710485e-01 1.882502e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 386 - N_Lyso_47 N_Lyso_50 1 0.000000e+00 8.961095e-07 ; 0.313350 -8.961095e-07 1.149237e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 368 390 - N_Lyso_47 CA_Lyso_50 1 7.253919e-03 8.571619e-05 ; 0.477253 1.534697e-01 2.659177e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 391 - N_Lyso_47 CB_Lyso_50 1 1.215871e-02 1.192512e-04 ; 0.462661 3.099218e-01 5.571712e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 392 - N_Lyso_47 CG1_Lyso_50 1 5.215819e-03 4.034393e-05 ; 0.444709 1.685803e-01 3.567443e-02 1.527100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 368 393 - N_Lyso_47 CG2_Lyso_50 1 2.245196e-03 1.107894e-05 ; 0.412611 1.137498e-01 1.228321e-02 2.488600e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 368 394 - N_Lyso_47 CD_Lyso_50 1 0.000000e+00 3.310210e-06 ; 0.349399 -3.310210e-06 3.426550e-04 1.524500e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 368 395 - N_Lyso_47 C_Lyso_52 1 0.000000e+00 2.674520e-06 ; 0.343245 -2.674520e-06 8.092500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 368 411 - N_Lyso_47 O_Lyso_52 1 3.007597e-03 7.731404e-06 ; 0.370118 2.924967e-01 3.970395e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 368 412 - N_Lyso_47 N_Lyso_54 1 0.000000e+00 1.339243e-06 ; 0.324020 -1.339243e-06 4.043500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 368 421 - N_Lyso_47 CA_Lyso_54 1 8.887644e-03 9.966657e-05 ; 0.473108 1.981362e-01 6.338070e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 422 - N_Lyso_47 CB_Lyso_54 1 7.562483e-03 4.234008e-05 ; 0.421387 3.376892e-01 9.560600e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 368 423 - N_Lyso_47 OG1_Lyso_54 1 1.204369e-03 1.096334e-06 ; 0.311313 3.307624e-01 8.355807e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 368 424 - N_Lyso_47 CG2_Lyso_54 1 3.628447e-03 9.800757e-06 ; 0.373184 3.358319e-01 9.221467e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 368 425 - CA_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.942050e-05 ; 0.437682 -4.942050e-05 1.000000e+00 9.999924e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 378 - CA_Lyso_47 CG_Lyso_48 1 0.000000e+00 9.845795e-05 ; 0.463558 -9.845795e-05 4.065620e-01 8.533731e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 379 - CA_Lyso_47 CD_Lyso_48 1 0.000000e+00 1.719215e-04 ; 0.485599 -1.719215e-04 2.712074e-02 2.888430e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 380 - CA_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.872602e-05 ; 0.403680 -1.872602e-05 2.486980e-03 7.241365e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 381 - CA_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.100750e-05 ; 0.386196 -1.100750e-05 2.424875e-04 3.008039e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 369 382 - CA_Lyso_47 C_Lyso_48 1 0.000000e+00 9.186614e-06 ; 0.380420 -9.186614e-06 9.999941e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 383 - CA_Lyso_47 O_Lyso_48 1 0.000000e+00 3.741762e-05 ; 0.427651 -3.741762e-05 1.544672e-01 6.672206e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 369 384 - CA_Lyso_47 N_Lyso_49 1 0.000000e+00 4.565084e-06 ; 0.358884 -4.565084e-06 9.999992e-01 4.910736e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 385 - CA_Lyso_47 CA_Lyso_49 1 0.000000e+00 3.060514e-05 ; 0.420549 -3.060514e-05 1.000000e+00 4.668008e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 386 - CA_Lyso_47 CB_Lyso_49 1 0.000000e+00 3.984269e-05 ; 0.429895 -3.984269e-05 3.172055e-01 1.036117e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 369 387 - CA_Lyso_47 C_Lyso_49 1 8.658730e-03 1.243767e-04 ; 0.493038 1.506986e-01 4.018442e-01 2.144888e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 388 - CA_Lyso_47 N_Lyso_50 1 7.507819e-03 4.455282e-05 ; 0.425494 3.162951e-01 9.991931e-01 2.130740e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 390 - CA_Lyso_47 CA_Lyso_50 1 1.242589e-02 1.545071e-04 ; 0.481323 2.498314e-01 1.000000e+00 7.765480e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 391 - CA_Lyso_47 CB_Lyso_50 1 8.636858e-03 7.955889e-05 ; 0.457849 2.344028e-01 9.988219e-01 1.047011e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 392 - CA_Lyso_47 CG1_Lyso_50 1 1.399240e-02 2.237954e-04 ; 0.501949 2.187123e-01 8.548284e-01 1.215762e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 393 - CA_Lyso_47 CG2_Lyso_50 1 6.053460e-03 5.384649e-05 ; 0.455190 1.701335e-01 1.782944e-01 6.521630e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 369 394 - CA_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.147858e-05 ; 0.387547 -1.147858e-05 2.233255e-03 9.083037e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 369 395 - CA_Lyso_47 C_Lyso_50 1 1.701199e-02 2.375396e-04 ; 0.490716 3.045890e-01 5.022886e-01 5.455175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 396 - CA_Lyso_47 N_Lyso_51 1 8.908962e-03 5.838954e-05 ; 0.432598 3.398280e-01 9.966615e-01 4.999750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 398 - CA_Lyso_47 CA_Lyso_51 1 2.034933e-02 3.047981e-04 ; 0.496490 3.396471e-01 9.931605e-01 1.055265e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 399 - CA_Lyso_47 C_Lyso_51 1 1.647034e-02 2.178059e-04 ; 0.486289 3.113693e-01 5.730769e-01 3.649100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 400 - CA_Lyso_47 O_Lyso_51 1 2.908405e-03 1.875922e-05 ; 0.431446 1.127288e-01 1.204175e-02 2.498725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 369 401 - CA_Lyso_47 N_Lyso_52 1 7.253212e-03 3.887936e-05 ; 0.418342 3.382841e-01 9.671851e-01 8.058500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 402 - CA_Lyso_47 CA_Lyso_52 1 1.348447e-02 1.337031e-04 ; 0.463502 3.399900e-01 9.998064e-01 4.956025e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 403 - CA_Lyso_47 CB_Lyso_52 1 2.209045e-02 5.194468e-04 ; 0.535249 2.348594e-01 1.294451e-01 2.452050e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 404 - CA_Lyso_47 CG_Lyso_52 1 2.593675e-02 5.785870e-04 ; 0.530569 2.906715e-01 3.831947e-01 4.663850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 405 - CA_Lyso_47 CD_Lyso_52 1 0.000000e+00 4.080804e-05 ; 0.430753 -4.080804e-05 2.074500e-04 7.433150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 406 - CA_Lyso_47 C_Lyso_52 1 4.090404e-03 1.230251e-05 ; 0.379931 3.399998e-01 9.999956e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 411 - CA_Lyso_47 O_Lyso_52 1 6.163583e-04 2.793367e-07 ; 0.277151 3.399997e-01 9.999950e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 369 412 - CA_Lyso_47 N_Lyso_53 1 1.057947e-02 8.443842e-05 ; 0.447040 3.313813e-01 8.456972e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 413 - CA_Lyso_47 CA_Lyso_53 1 1.204323e-02 1.066468e-04 ; 0.454849 3.399995e-01 9.999906e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 414 - CA_Lyso_47 CB_Lyso_53 1 2.078185e-02 4.455154e-04 ; 0.527064 2.423514e-01 1.497460e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 369 415 - CA_Lyso_47 CG_Lyso_53 1 6.089364e-03 8.401614e-05 ; 0.489739 1.103370e-01 1.149452e-02 2.669250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 416 - CA_Lyso_47 OD1_Lyso_53 1 2.908642e-03 1.887400e-05 ; 0.431879 1.120615e-01 1.188652e-02 2.043725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 369 417 - CA_Lyso_47 ND2_Lyso_53 1 8.279193e-03 8.422498e-05 ; 0.465488 2.034582e-01 7.029127e-02 4.327450e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 369 418 - CA_Lyso_47 C_Lyso_53 1 1.652461e-02 2.127111e-04 ; 0.484109 3.209313e-01 6.901834e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 419 - CA_Lyso_47 N_Lyso_54 1 8.769129e-03 5.659386e-05 ; 0.431488 3.396907e-01 9.940034e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 421 - CA_Lyso_47 CA_Lyso_54 1 2.145525e-02 3.384839e-04 ; 0.500804 3.399922e-01 9.998493e-01 2.486275e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 422 - CA_Lyso_47 CB_Lyso_54 1 1.031953e-02 7.830352e-05 ; 0.443289 3.399998e-01 9.999965e-01 2.500800e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 423 - CA_Lyso_47 OG1_Lyso_54 1 3.140480e-03 7.261161e-06 ; 0.363637 3.395673e-01 9.916214e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 369 424 - CA_Lyso_47 CG2_Lyso_54 1 4.087422e-03 1.228611e-05 ; 0.379893 3.399575e-01 9.991743e-01 5.312775e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 369 425 - CA_Lyso_47 C_Lyso_54 1 0.000000e+00 1.796718e-05 ; 0.402291 -1.796718e-05 1.115225e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 369 426 - CA_Lyso_47 N_Lyso_55 1 0.000000e+00 1.106705e-05 ; 0.386369 -1.106705e-05 6.383000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 369 428 - CA_Lyso_47 CA_Lyso_55 1 0.000000e+00 9.463261e-05 ; 0.462030 -9.463261e-05 7.163750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 369 429 - CB_Lyso_47 CA_Lyso_48 1 0.000000e+00 2.684434e-05 ; 0.415979 -2.684434e-05 9.999969e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 377 - CB_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.611127e-05 ; 0.398652 -1.611127e-05 9.836097e-01 5.666274e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 378 - CB_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.289615e-05 ; 0.423086 -3.289615e-05 2.760772e-01 1.625083e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 379 - CB_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.182111e-05 ; 0.421916 -3.182111e-05 1.038609e-02 3.234016e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 380 - CB_Lyso_47 CE_Lyso_48 1 0.000000e+00 5.992057e-06 ; 0.367112 -5.992057e-06 2.525115e-03 1.494914e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 381 - CB_Lyso_47 NZ_Lyso_48 1 0.000000e+00 4.753455e-06 ; 0.360095 -4.753455e-06 9.128775e-04 7.651020e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 370 382 - CB_Lyso_47 C_Lyso_48 1 0.000000e+00 8.318064e-05 ; 0.457090 -8.318064e-05 4.446225e-02 6.160633e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 383 - CB_Lyso_47 CA_Lyso_50 1 0.000000e+00 1.861131e-05 ; 0.403473 -1.861131e-05 6.936325e-04 1.523753e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 391 - CB_Lyso_47 CB_Lyso_50 1 0.000000e+00 2.523562e-04 ; 0.501381 -2.523562e-04 3.413753e-02 1.341276e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 392 - CB_Lyso_47 CG1_Lyso_50 1 0.000000e+00 2.803954e-05 ; 0.417491 -2.803954e-05 8.500000e-07 1.280347e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 393 - CB_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.579922e-05 ; 0.398003 -1.579922e-05 2.447347e-03 7.642832e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 370 394 - CB_Lyso_47 CD_Lyso_50 1 0.000000e+00 3.538482e-05 ; 0.425665 -3.538482e-05 9.840000e-06 1.205251e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 370 395 - CB_Lyso_47 N_Lyso_51 1 0.000000e+00 4.703468e-06 ; 0.359778 -4.703468e-06 2.119450e-04 6.626125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 370 398 - CB_Lyso_47 C_Lyso_51 1 2.842523e-03 2.761637e-05 ; 0.461931 7.314446e-02 5.576980e-03 5.002475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 400 - CB_Lyso_47 N_Lyso_52 1 7.775630e-03 5.741161e-05 ; 0.441276 2.632761e-01 2.249391e-01 3.720450e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 370 402 - CB_Lyso_47 CA_Lyso_52 1 1.598606e-02 1.882280e-04 ; 0.476969 3.394208e-01 9.888009e-01 4.996250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 403 - CB_Lyso_47 CG_Lyso_52 1 0.000000e+00 3.534100e-05 ; 0.425621 -3.534100e-05 2.675000e-07 3.103450e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 405 - CB_Lyso_47 C_Lyso_52 1 3.561583e-03 9.328471e-06 ; 0.371274 3.399505e-01 9.990384e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 411 - CB_Lyso_47 O_Lyso_52 1 7.583504e-04 4.228729e-07 ; 0.286895 3.399930e-01 9.998643e-01 1.459725e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 370 412 - CB_Lyso_47 N_Lyso_53 1 5.778989e-03 2.503877e-05 ; 0.403763 3.334500e-01 8.804101e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 370 413 - CB_Lyso_47 CA_Lyso_53 1 4.786423e-03 1.684561e-05 ; 0.390013 3.399972e-01 9.999453e-01 3.107375e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 414 - CB_Lyso_47 CB_Lyso_53 1 1.265299e-02 1.251812e-04 ; 0.463331 3.197330e-01 6.742871e-01 2.501900e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 370 415 - CB_Lyso_47 CG_Lyso_53 1 5.514490e-03 3.074028e-05 ; 0.421082 2.473107e-01 1.649061e-01 4.202175e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 416 - CB_Lyso_47 OD1_Lyso_53 1 1.394131e-03 2.277468e-06 ; 0.343182 2.133512e-01 8.520168e-02 4.999925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 370 417 - CB_Lyso_47 ND2_Lyso_53 1 1.943581e-03 3.605094e-06 ; 0.350525 2.619563e-01 2.192396e-01 1.250245e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 370 418 - CB_Lyso_47 C_Lyso_53 1 1.093269e-02 9.193497e-05 ; 0.450947 3.250227e-01 7.473361e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 419 - CB_Lyso_47 N_Lyso_54 1 6.828138e-03 3.437176e-05 ; 0.413984 3.391117e-01 9.828750e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 370 421 - CB_Lyso_47 CA_Lyso_54 1 2.346404e-02 4.057711e-04 ; 0.508526 3.392067e-01 9.846920e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 422 - CB_Lyso_47 CB_Lyso_54 1 1.784108e-02 2.341488e-04 ; 0.485674 3.398523e-01 9.971319e-01 3.160800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 423 - CB_Lyso_47 OG1_Lyso_54 1 6.373449e-03 3.115882e-05 ; 0.411972 3.259177e-01 7.604569e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 370 424 - CB_Lyso_47 CG2_Lyso_54 1 1.121792e-02 9.401081e-05 ; 0.450690 3.346471e-01 9.011450e-01 7.382375e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 370 425 - CB_Lyso_47 C_Lyso_54 1 0.000000e+00 1.597181e-05 ; 0.398363 -1.597181e-05 5.750000e-08 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 370 426 - CB_Lyso_47 N_Lyso_55 1 0.000000e+00 5.436217e-06 ; 0.364145 -5.436217e-06 5.674000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 370 428 - CB_Lyso_47 CA_Lyso_55 1 0.000000e+00 4.223093e-05 ; 0.431986 -4.223093e-05 1.543450e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 370 429 - CG_Lyso_47 O_Lyso_47 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.275697e-01 6.176037e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 371 375 - CG_Lyso_47 N_Lyso_48 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.277824e-01 7.837236e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 371 376 - CG_Lyso_47 CA_Lyso_48 1 0.000000e+00 1.552623e-05 ; 0.397425 -1.552623e-05 1.059575e-03 3.355126e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 377 - CG_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.049650e-05 ; 0.384669 -1.049650e-05 1.032500e-06 3.308515e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 371 394 - CG_Lyso_47 CA_Lyso_52 1 1.579455e-02 2.157248e-04 ; 0.488914 2.891042e-01 3.716923e-01 5.727400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 403 - CG_Lyso_47 C_Lyso_52 1 3.771912e-03 1.048394e-05 ; 0.374968 3.392645e-01 9.858000e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 371 411 - CG_Lyso_47 O_Lyso_52 1 8.215455e-04 4.963719e-07 ; 0.290756 3.399352e-01 9.987409e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 371 412 - CG_Lyso_47 N_Lyso_53 1 3.854528e-03 1.125793e-05 ; 0.378078 3.299317e-01 8.221914e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 371 413 - CG_Lyso_47 CA_Lyso_53 1 1.489327e-03 1.630965e-06 ; 0.321052 3.399974e-01 9.999496e-01 5.037975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 414 - CG_Lyso_47 CB_Lyso_53 1 5.021142e-03 1.870630e-05 ; 0.393729 3.369437e-01 9.423001e-01 9.989475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 371 415 - CG_Lyso_47 CG_Lyso_53 1 4.413738e-03 1.548018e-05 ; 0.389788 3.146134e-01 6.103931e-01 4.999850e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 371 416 - CG_Lyso_47 OD1_Lyso_53 1 1.936349e-03 3.116430e-06 ; 0.342331 3.007808e-01 4.664371e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 371 417 - CG_Lyso_47 ND2_Lyso_53 1 1.199455e-03 1.303475e-06 ; 0.320642 2.759337e-01 2.877127e-01 1.158477e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 371 418 - CG_Lyso_47 C_Lyso_53 1 3.541353e-03 9.224456e-06 ; 0.370933 3.398895e-01 9.978542e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 371 419 - CG_Lyso_47 O_Lyso_53 1 0.000000e+00 1.395034e-06 ; 0.325124 -1.395034e-06 1.432750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 371 420 - CG_Lyso_47 N_Lyso_54 1 1.455604e-03 1.557941e-06 ; 0.319829 3.399975e-01 9.999515e-01 7.352500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 371 421 - CG_Lyso_47 CA_Lyso_54 1 7.355852e-03 3.978657e-05 ; 0.418971 3.399926e-01 9.998559e-01 3.952000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 422 - CG_Lyso_47 CB_Lyso_54 1 7.104655e-03 3.711728e-05 ; 0.416555 3.399773e-01 9.995586e-01 6.004775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 423 - CG_Lyso_47 OG1_Lyso_54 1 2.304853e-03 3.912918e-06 ; 0.345390 3.394110e-01 9.886118e-01 2.500625e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 371 424 - CG_Lyso_47 CG2_Lyso_54 1 6.936037e-03 3.609291e-05 ; 0.416280 3.332276e-01 8.766108e-01 9.191175e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 371 425 - CG_Lyso_47 C_Lyso_54 1 2.560619e-03 1.712322e-05 ; 0.434050 9.572923e-02 8.652227e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 371 426 - CG_Lyso_47 N_Lyso_55 1 3.874960e-03 1.659141e-05 ; 0.402967 2.262514e-01 1.094941e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 371 428 - CG_Lyso_47 CA_Lyso_55 1 1.166399e-02 1.543394e-04 ; 0.486338 2.203727e-01 9.766627e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 371 429 - CG_Lyso_47 CB_Lyso_55 1 0.000000e+00 9.566595e-06 ; 0.381707 -9.566595e-06 4.605500e-05 1.722550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 371 430 - CG_Lyso_47 OD1_Lyso_55 1 0.000000e+00 1.213261e-06 ; 0.321363 -1.213261e-06 6.128000e-05 2.300000e-07 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 371 432 - CG_Lyso_47 ND2_Lyso_55 1 0.000000e+00 5.279553e-06 ; 0.363259 -5.279553e-06 1.457500e-06 2.931925e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 371 433 - OD1_Lyso_47 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 372 - OD1_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 373 - OD1_Lyso_47 C_Lyso_47 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 3.222206e-01 5.086751e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 374 - OD1_Lyso_47 O_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 1.828233e-01 3.728437e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 375 - OD1_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 384 - OD1_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 389 - OD1_Lyso_47 CG2_Lyso_50 1 0.000000e+00 2.274840e-06 ; 0.338646 -2.274840e-06 6.635000e-06 2.068172e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 372 394 - OD1_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 397 - OD1_Lyso_47 O_Lyso_51 1 0.000000e+00 3.939202e-06 ; 0.354501 -3.939202e-06 2.200250e-05 1.077072e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 401 - OD1_Lyso_47 CA_Lyso_52 1 0.000000e+00 4.064452e-06 ; 0.355427 -4.064452e-06 3.380500e-04 5.069300e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 372 403 - OD1_Lyso_47 C_Lyso_52 1 2.830218e-03 6.811034e-06 ; 0.366071 2.940131e-01 4.089211e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 411 - OD1_Lyso_47 O_Lyso_52 1 7.552622e-04 4.214255e-07 ; 0.286926 3.383878e-01 9.691358e-01 2.907150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 412 - OD1_Lyso_47 N_Lyso_53 1 2.118403e-03 4.483842e-06 ; 0.358322 2.502112e-01 1.744742e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 372 413 - OD1_Lyso_47 CA_Lyso_53 1 1.018988e-03 7.638853e-07 ; 0.301400 3.398209e-01 9.965239e-01 1.268525e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 372 414 - OD1_Lyso_47 CB_Lyso_53 1 1.873388e-03 2.794816e-06 ; 0.338029 3.139366e-01 6.024128e-01 5.487875e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 372 415 - OD1_Lyso_47 CG_Lyso_53 1 1.238489e-03 1.358305e-06 ; 0.321132 2.823103e-01 3.256937e-01 1.739000e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 416 - OD1_Lyso_47 OD1_Lyso_53 1 9.482583e-04 6.978017e-07 ; 0.300470 3.221523e-01 7.067667e-01 9.000150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 417 - OD1_Lyso_47 ND2_Lyso_53 1 2.612390e-04 6.432989e-08 ; 0.250359 2.652181e-01 2.335958e-01 5.400375e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 372 418 - OD1_Lyso_47 C_Lyso_53 1 1.379585e-03 1.490551e-06 ; 0.320332 3.192202e-01 6.675966e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 419 - OD1_Lyso_47 O_Lyso_53 1 6.417784e-03 3.581927e-05 ; 0.421168 2.874706e-01 3.600708e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 420 - OD1_Lyso_47 N_Lyso_54 1 2.636380e-04 5.340395e-08 ; 0.242341 3.253737e-01 7.524558e-01 1.248625e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 372 421 - OD1_Lyso_47 CA_Lyso_54 1 1.319838e-03 1.399225e-06 ; 0.319321 3.112387e-01 5.716233e-01 1.249325e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 372 422 - OD1_Lyso_47 CB_Lyso_54 1 9.906174e-04 8.045238e-07 ; 0.305449 3.049391e-01 5.057193e-01 4.756600e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 372 423 - OD1_Lyso_47 OG1_Lyso_54 1 1.957123e-04 3.146722e-08 ; 0.233188 3.043110e-01 4.995807e-01 2.682225e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 372 424 - OD1_Lyso_47 CG2_Lyso_54 1 1.253346e-03 1.294520e-06 ; 0.317936 3.033707e-01 4.905287e-01 4.677075e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 372 425 - OD1_Lyso_47 C_Lyso_54 1 2.923033e-03 7.580681e-06 ; 0.370663 2.817729e-01 3.223081e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 426 - OD1_Lyso_47 O_Lyso_54 1 0.000000e+00 2.500482e-06 ; 0.341325 -2.500482e-06 1.105472e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 427 - OD1_Lyso_47 N_Lyso_55 1 1.038244e-03 9.360110e-07 ; 0.310811 2.879106e-01 3.631651e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 372 428 - OD1_Lyso_47 CA_Lyso_55 1 5.726348e-03 3.291455e-05 ; 0.423238 2.490621e-01 1.706189e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 372 429 - OD1_Lyso_47 CB_Lyso_55 1 0.000000e+00 2.402665e-06 ; 0.340192 -2.402665e-06 5.914250e-05 1.249325e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 372 430 - OD1_Lyso_47 OD1_Lyso_55 1 1.081177e-03 3.998439e-06 ; 0.393247 7.308756e-02 5.570812e-03 5.494675e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 372 432 - OD1_Lyso_47 ND2_Lyso_55 1 0.000000e+00 1.133902e-06 ; 0.319557 -1.133902e-06 1.361500e-05 5.272975e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 372 433 - OD1_Lyso_47 C_Lyso_55 1 0.000000e+00 1.344046e-06 ; 0.324117 -1.344046e-06 1.717500e-06 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 372 434 - OD1_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 435 - OD1_Lyso_47 N_Lyso_56 1 0.000000e+00 5.688656e-07 ; 0.301706 -5.688656e-07 6.247500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 372 436 - OD1_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 439 - OD1_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 446 - OD1_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 454 - OD1_Lyso_47 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 461 - OD1_Lyso_47 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 470 - OD1_Lyso_47 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 475 - OD1_Lyso_47 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 476 - OD1_Lyso_47 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 478 - OD1_Lyso_47 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 484 - OD1_Lyso_47 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 485 - OD1_Lyso_47 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 487 - OD1_Lyso_47 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 492 - OD1_Lyso_47 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 498 - OD1_Lyso_47 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 499 - OD1_Lyso_47 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 501 - OD1_Lyso_47 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 510 - OD1_Lyso_47 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 518 - OD1_Lyso_47 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 529 - OD1_Lyso_47 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 534 - OD1_Lyso_47 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 537 - OD1_Lyso_47 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 543 - OD1_Lyso_47 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 546 - OD1_Lyso_47 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 551 - OD1_Lyso_47 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 552 - OD1_Lyso_47 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 554 - OD1_Lyso_47 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 561 - OD1_Lyso_47 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 566 - OD1_Lyso_47 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 567 - OD1_Lyso_47 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 569 - OD1_Lyso_47 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 574 - OD1_Lyso_47 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 579 - OD1_Lyso_47 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 586 - OD1_Lyso_47 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 597 - OD1_Lyso_47 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 601 - OD1_Lyso_47 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 609 - OD1_Lyso_47 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 617 - OD1_Lyso_47 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 628 - OD1_Lyso_47 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 633 - OD1_Lyso_47 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 636 - OD1_Lyso_47 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 641 - OD1_Lyso_47 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 650 - OD1_Lyso_47 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 658 - OD1_Lyso_47 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 667 - OD1_Lyso_47 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 674 - OD1_Lyso_47 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 681 - OD1_Lyso_47 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 693 - OD1_Lyso_47 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 698 - OD1_Lyso_47 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 699 - OD1_Lyso_47 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 701 - OD1_Lyso_47 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 707 - OD1_Lyso_47 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 715 - OD1_Lyso_47 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 720 - OD1_Lyso_47 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 721 - OD1_Lyso_47 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 723 - OD1_Lyso_47 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 728 - OD1_Lyso_47 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 735 - OD1_Lyso_47 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 746 - OD1_Lyso_47 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 757 - OD1_Lyso_47 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 762 - OD1_Lyso_47 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 767 - OD1_Lyso_47 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 772 - OD1_Lyso_47 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 780 - OD1_Lyso_47 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 785 - OD1_Lyso_47 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 788 - OD1_Lyso_47 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 796 - OD1_Lyso_47 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 803 - OD1_Lyso_47 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 814 - OD1_Lyso_47 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 820 - OD1_Lyso_47 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 823 - OD1_Lyso_47 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 831 - OD1_Lyso_47 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 835 - OD1_Lyso_47 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 841 - OD1_Lyso_47 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 842 - OD1_Lyso_47 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 844 - OD1_Lyso_47 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 851 - OD1_Lyso_47 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 855 - OD1_Lyso_47 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 862 - OD1_Lyso_47 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 867 - OD1_Lyso_47 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 871 - OD1_Lyso_47 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 882 - OD1_Lyso_47 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 889 - OD1_Lyso_47 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 894 - OD1_Lyso_47 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 897 - OD1_Lyso_47 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 903 - OD1_Lyso_47 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 911 - OD1_Lyso_47 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 922 - OD1_Lyso_47 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 930 - OD1_Lyso_47 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 938 - OD1_Lyso_47 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 944 - OD1_Lyso_47 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 947 - OD1_Lyso_47 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 953 - OD1_Lyso_47 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 956 - OD1_Lyso_47 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 965 - OD1_Lyso_47 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 976 - OD1_Lyso_47 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 990 - OD1_Lyso_47 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 995 - OD1_Lyso_47 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 996 - OD1_Lyso_47 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 998 - OD1_Lyso_47 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1004 - OD1_Lyso_47 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1005 - OD1_Lyso_47 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1007 - OD1_Lyso_47 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1012 - OD1_Lyso_47 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1017 - OD1_Lyso_47 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1024 - OD1_Lyso_47 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1029 - OD1_Lyso_47 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1032 - OD1_Lyso_47 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1040 - OD1_Lyso_47 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1045 - OD1_Lyso_47 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1054 - OD1_Lyso_47 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1060 - OD1_Lyso_47 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1071 - OD1_Lyso_47 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1085 - OD1_Lyso_47 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1097 - OD1_Lyso_47 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1102 - OD1_Lyso_47 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1105 - OD1_Lyso_47 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1111 - OD1_Lyso_47 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1114 - OD1_Lyso_47 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1121 - OD1_Lyso_47 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1128 - OD1_Lyso_47 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1133 - OD1_Lyso_47 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1136 - OD1_Lyso_47 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1147 - OD1_Lyso_47 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1152 - OD1_Lyso_47 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1161 - OD1_Lyso_47 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1172 - OD1_Lyso_47 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1179 - OD1_Lyso_47 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1187 - OD1_Lyso_47 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1194 - OD1_Lyso_47 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1201 - OD1_Lyso_47 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1206 - OD1_Lyso_47 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1217 - OD1_Lyso_47 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1224 - OD1_Lyso_47 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1228 - OD1_Lyso_47 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1235 - OD1_Lyso_47 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1249 - OD1_Lyso_47 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1254 - OD1_Lyso_47 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1255 - OD1_Lyso_47 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1257 - OD1_Lyso_47 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1262 - OD1_Lyso_47 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 372 1274 - OD1_Lyso_47 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1283 - OD1_Lyso_47 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 372 1284 - OD2_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 373 - OD2_Lyso_47 C_Lyso_47 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 3.222206e-01 5.086751e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 374 - OD2_Lyso_47 O_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 1.828233e-01 3.728437e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 375 - OD2_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 384 - OD2_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 389 - OD2_Lyso_47 CG2_Lyso_50 1 0.000000e+00 2.274840e-06 ; 0.338646 -2.274840e-06 6.635000e-06 2.068172e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 373 394 - OD2_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 397 - OD2_Lyso_47 O_Lyso_51 1 0.000000e+00 3.939202e-06 ; 0.354501 -3.939202e-06 2.200250e-05 1.077072e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 401 - OD2_Lyso_47 CA_Lyso_52 1 0.000000e+00 4.064452e-06 ; 0.355427 -4.064452e-06 3.380500e-04 5.069300e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 373 403 - OD2_Lyso_47 C_Lyso_52 1 2.830218e-03 6.811034e-06 ; 0.366071 2.940131e-01 4.089211e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 411 - OD2_Lyso_47 O_Lyso_52 1 7.552622e-04 4.214255e-07 ; 0.286926 3.383878e-01 9.691358e-01 2.907150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 412 - OD2_Lyso_47 N_Lyso_53 1 2.118403e-03 4.483842e-06 ; 0.358322 2.502112e-01 1.744742e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 373 413 - OD2_Lyso_47 CA_Lyso_53 1 1.018988e-03 7.638853e-07 ; 0.301400 3.398209e-01 9.965239e-01 1.268525e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 373 414 - OD2_Lyso_47 CB_Lyso_53 1 1.873388e-03 2.794816e-06 ; 0.338029 3.139366e-01 6.024128e-01 5.487875e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 373 415 - OD2_Lyso_47 CG_Lyso_53 1 1.238489e-03 1.358305e-06 ; 0.321132 2.823103e-01 3.256937e-01 1.739000e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 416 - OD2_Lyso_47 OD1_Lyso_53 1 9.482583e-04 6.978017e-07 ; 0.300470 3.221523e-01 7.067667e-01 9.000150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 417 - OD2_Lyso_47 ND2_Lyso_53 1 2.612390e-04 6.432989e-08 ; 0.250359 2.652181e-01 2.335958e-01 5.400375e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 373 418 - OD2_Lyso_47 C_Lyso_53 1 1.379585e-03 1.490551e-06 ; 0.320332 3.192202e-01 6.675966e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 419 - OD2_Lyso_47 O_Lyso_53 1 6.417784e-03 3.581927e-05 ; 0.421168 2.874706e-01 3.600708e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 420 - OD2_Lyso_47 N_Lyso_54 1 2.636380e-04 5.340395e-08 ; 0.242341 3.253737e-01 7.524558e-01 1.248625e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 373 421 - OD2_Lyso_47 CA_Lyso_54 1 1.319838e-03 1.399225e-06 ; 0.319321 3.112387e-01 5.716233e-01 1.249325e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 373 422 - OD2_Lyso_47 CB_Lyso_54 1 9.906174e-04 8.045238e-07 ; 0.305449 3.049391e-01 5.057193e-01 4.756600e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 373 423 - OD2_Lyso_47 OG1_Lyso_54 1 1.957123e-04 3.146722e-08 ; 0.233188 3.043110e-01 4.995807e-01 2.682225e-04 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 373 424 - OD2_Lyso_47 CG2_Lyso_54 1 1.253346e-03 1.294520e-06 ; 0.317936 3.033707e-01 4.905287e-01 4.677075e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 373 425 - OD2_Lyso_47 C_Lyso_54 1 2.923033e-03 7.580681e-06 ; 0.370663 2.817729e-01 3.223081e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 426 - OD2_Lyso_47 O_Lyso_54 1 0.000000e+00 2.500482e-06 ; 0.341325 -2.500482e-06 1.105472e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 427 - OD2_Lyso_47 N_Lyso_55 1 1.038244e-03 9.360110e-07 ; 0.310811 2.879106e-01 3.631651e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 373 428 - OD2_Lyso_47 CA_Lyso_55 1 5.726348e-03 3.291455e-05 ; 0.423238 2.490621e-01 1.706189e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 373 429 - OD2_Lyso_47 CB_Lyso_55 1 0.000000e+00 2.402665e-06 ; 0.340192 -2.402665e-06 5.914250e-05 1.249325e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 373 430 - OD2_Lyso_47 OD1_Lyso_55 1 1.081177e-03 3.998439e-06 ; 0.393247 7.308756e-02 5.570812e-03 5.494675e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 373 432 - OD2_Lyso_47 ND2_Lyso_55 1 0.000000e+00 1.133902e-06 ; 0.319557 -1.133902e-06 1.361500e-05 5.272975e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 373 433 - OD2_Lyso_47 C_Lyso_55 1 0.000000e+00 1.344046e-06 ; 0.324117 -1.344046e-06 1.717500e-06 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 373 434 - OD2_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 435 - OD2_Lyso_47 N_Lyso_56 1 0.000000e+00 5.688656e-07 ; 0.301706 -5.688656e-07 6.247500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 373 436 - OD2_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 439 - OD2_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 446 - OD2_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 454 - OD2_Lyso_47 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 461 - OD2_Lyso_47 O_Lyso_60 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 470 - OD2_Lyso_47 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 475 - OD2_Lyso_47 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 476 - OD2_Lyso_47 O_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 478 - OD2_Lyso_47 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 484 - OD2_Lyso_47 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 485 - OD2_Lyso_47 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 487 - OD2_Lyso_47 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 492 - OD2_Lyso_47 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 498 - OD2_Lyso_47 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 499 - OD2_Lyso_47 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 501 - OD2_Lyso_47 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 510 - OD2_Lyso_47 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 518 - OD2_Lyso_47 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 529 - OD2_Lyso_47 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 534 - OD2_Lyso_47 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 537 - OD2_Lyso_47 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 543 - OD2_Lyso_47 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 546 - OD2_Lyso_47 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 551 - OD2_Lyso_47 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 552 - OD2_Lyso_47 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 554 - OD2_Lyso_47 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 561 - OD2_Lyso_47 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 566 - OD2_Lyso_47 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 567 - OD2_Lyso_47 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 569 - OD2_Lyso_47 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 574 - OD2_Lyso_47 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 579 - OD2_Lyso_47 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 586 - OD2_Lyso_47 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 597 - OD2_Lyso_47 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 601 - OD2_Lyso_47 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 609 - OD2_Lyso_47 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 617 - OD2_Lyso_47 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 628 - OD2_Lyso_47 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 633 - OD2_Lyso_47 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 636 - OD2_Lyso_47 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 641 - OD2_Lyso_47 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 650 - OD2_Lyso_47 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 658 - OD2_Lyso_47 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 667 - OD2_Lyso_47 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 674 - OD2_Lyso_47 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 681 - OD2_Lyso_47 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 693 - OD2_Lyso_47 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 698 - OD2_Lyso_47 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 699 - OD2_Lyso_47 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 701 - OD2_Lyso_47 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 707 - OD2_Lyso_47 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 715 - OD2_Lyso_47 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 720 - OD2_Lyso_47 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 721 - OD2_Lyso_47 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 723 - OD2_Lyso_47 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 728 - OD2_Lyso_47 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 735 - OD2_Lyso_47 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 746 - OD2_Lyso_47 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 757 - OD2_Lyso_47 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 762 - OD2_Lyso_47 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 767 - OD2_Lyso_47 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 772 - OD2_Lyso_47 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 780 - OD2_Lyso_47 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 785 - OD2_Lyso_47 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 788 - OD2_Lyso_47 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 796 - OD2_Lyso_47 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 803 - OD2_Lyso_47 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 814 - OD2_Lyso_47 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 820 - OD2_Lyso_47 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 823 - OD2_Lyso_47 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 831 - OD2_Lyso_47 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 835 - OD2_Lyso_47 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 841 - OD2_Lyso_47 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 842 - OD2_Lyso_47 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 844 - OD2_Lyso_47 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 851 - OD2_Lyso_47 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 855 - OD2_Lyso_47 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 862 - OD2_Lyso_47 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 867 - OD2_Lyso_47 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 871 - OD2_Lyso_47 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 882 - OD2_Lyso_47 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 889 - OD2_Lyso_47 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 894 - OD2_Lyso_47 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 897 - OD2_Lyso_47 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 903 - OD2_Lyso_47 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 911 - OD2_Lyso_47 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 922 - OD2_Lyso_47 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 930 - OD2_Lyso_47 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 938 - OD2_Lyso_47 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 944 - OD2_Lyso_47 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 947 - OD2_Lyso_47 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 953 - OD2_Lyso_47 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 956 - OD2_Lyso_47 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 965 - OD2_Lyso_47 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 976 - OD2_Lyso_47 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 990 - OD2_Lyso_47 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 995 - OD2_Lyso_47 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 996 - OD2_Lyso_47 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 998 - OD2_Lyso_47 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1004 - OD2_Lyso_47 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1005 - OD2_Lyso_47 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1007 - OD2_Lyso_47 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1012 - OD2_Lyso_47 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1017 - OD2_Lyso_47 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1024 - OD2_Lyso_47 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1029 - OD2_Lyso_47 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1032 - OD2_Lyso_47 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1040 - OD2_Lyso_47 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1045 - OD2_Lyso_47 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1054 - OD2_Lyso_47 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1060 - OD2_Lyso_47 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1071 - OD2_Lyso_47 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1085 - OD2_Lyso_47 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1097 - OD2_Lyso_47 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1102 - OD2_Lyso_47 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1105 - OD2_Lyso_47 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1111 - OD2_Lyso_47 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1114 - OD2_Lyso_47 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1121 - OD2_Lyso_47 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1128 - OD2_Lyso_47 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1133 - OD2_Lyso_47 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1136 - OD2_Lyso_47 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1147 - OD2_Lyso_47 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1152 - OD2_Lyso_47 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1161 - OD2_Lyso_47 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1172 - OD2_Lyso_47 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1179 - OD2_Lyso_47 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1187 - OD2_Lyso_47 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1194 - OD2_Lyso_47 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1201 - OD2_Lyso_47 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1206 - OD2_Lyso_47 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1217 - OD2_Lyso_47 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1224 - OD2_Lyso_47 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1228 - OD2_Lyso_47 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1235 - OD2_Lyso_47 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1249 - OD2_Lyso_47 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1254 - OD2_Lyso_47 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1255 - OD2_Lyso_47 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1257 - OD2_Lyso_47 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1262 - OD2_Lyso_47 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 373 1274 - OD2_Lyso_47 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1283 - OD2_Lyso_47 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 373 1284 - C_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.973037e-05 ; 0.429794 -3.973037e-05 9.998509e-01 9.994998e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 374 379 - C_Lyso_47 CD_Lyso_48 1 0.000000e+00 2.144544e-05 ; 0.408267 -2.144544e-05 9.858665e-02 4.122128e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 374 380 - C_Lyso_47 CE_Lyso_48 1 0.000000e+00 3.194273e-05 ; 0.422050 -3.194273e-05 5.884047e-03 7.735162e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 374 381 - C_Lyso_47 NZ_Lyso_48 1 0.000000e+00 2.073758e-06 ; 0.336044 -2.073758e-06 2.193800e-04 1.612285e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 374 382 - C_Lyso_47 O_Lyso_48 1 0.000000e+00 3.563359e-06 ; 0.351551 -3.563359e-06 9.995755e-01 8.982071e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 374 384 - C_Lyso_47 N_Lyso_49 1 0.000000e+00 1.194016e-06 ; 0.320935 -1.194016e-06 1.000000e+00 9.450287e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 374 385 - C_Lyso_47 CA_Lyso_49 1 0.000000e+00 5.935721e-06 ; 0.366823 -5.935721e-06 9.999900e-01 7.636953e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 386 - C_Lyso_47 CB_Lyso_49 1 0.000000e+00 1.711408e-05 ; 0.400663 -1.711408e-05 1.110469e-01 1.630766e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 374 387 - C_Lyso_47 C_Lyso_49 1 3.827717e-03 2.100697e-05 ; 0.419988 1.743638e-01 7.935360e-01 2.673380e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 374 388 - C_Lyso_47 N_Lyso_50 1 2.615791e-03 5.780676e-06 ; 0.360908 2.959153e-01 9.980388e-01 3.163272e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 374 390 - C_Lyso_47 CA_Lyso_50 1 7.779334e-03 5.187049e-05 ; 0.433840 2.916786e-01 9.998389e-01 3.441105e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 391 - C_Lyso_47 CB_Lyso_50 1 9.094797e-03 7.500053e-05 ; 0.449482 2.757158e-01 9.775210e-01 4.588808e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 392 - C_Lyso_47 CG1_Lyso_50 1 0.000000e+00 1.770584e-05 ; 0.401800 -1.770584e-05 1.640029e-02 7.737447e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 374 393 - C_Lyso_47 CG2_Lyso_50 1 1.620744e-03 9.057382e-06 ; 0.421258 7.250468e-02 1.866811e-02 4.558235e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 374 394 - C_Lyso_47 CD_Lyso_50 1 0.000000e+00 6.011964e-06 ; 0.367213 -6.011964e-06 5.832000e-04 3.523895e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 374 395 - C_Lyso_47 C_Lyso_50 1 7.952900e-03 5.102736e-05 ; 0.431068 3.098760e-01 5.566759e-01 7.087250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 374 396 - C_Lyso_47 N_Lyso_51 1 2.720763e-03 5.443163e-06 ; 0.354971 3.399930e-01 9.998647e-01 2.501825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 374 398 - C_Lyso_47 CA_Lyso_51 1 6.619430e-03 3.222474e-05 ; 0.411682 3.399317e-01 9.986732e-01 3.373750e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 374 399 - C_Lyso_47 C_Lyso_51 1 7.126643e-03 4.302126e-05 ; 0.426710 2.951392e-01 4.179741e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 374 400 - C_Lyso_47 O_Lyso_51 1 9.618412e-04 3.057124e-06 ; 0.383444 7.565432e-02 5.855917e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 374 401 - C_Lyso_47 N_Lyso_52 1 4.277464e-03 1.385822e-05 ; 0.384669 3.300695e-01 8.243977e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 374 402 - C_Lyso_47 CA_Lyso_52 1 1.322481e-02 1.307222e-04 ; 0.463262 3.344794e-01 8.982107e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 403 - C_Lyso_47 C_Lyso_52 1 6.493990e-03 3.227865e-05 ; 0.413112 3.266238e-01 7.709700e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 374 411 - C_Lyso_47 O_Lyso_52 1 1.759364e-03 2.279590e-06 ; 0.330180 3.394649e-01 9.896491e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 374 412 - C_Lyso_47 N_Lyso_53 1 0.000000e+00 2.081303e-06 ; 0.336146 -2.081303e-06 1.090150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 374 413 - C_Lyso_47 CA_Lyso_53 1 1.014792e-02 1.484769e-04 ; 0.494554 1.733944e-01 3.917528e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 414 - C_Lyso_47 OD1_Lyso_53 1 0.000000e+00 1.575407e-06 ; 0.328435 -1.575407e-06 3.387500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 374 417 - C_Lyso_47 ND2_Lyso_53 1 0.000000e+00 4.583585e-06 ; 0.359005 -4.583585e-06 8.570000e-06 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 374 418 - C_Lyso_47 CA_Lyso_54 1 0.000000e+00 2.280919e-05 ; 0.410370 -2.280919e-05 9.597500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 422 - C_Lyso_47 CB_Lyso_54 1 4.914982e-03 6.888431e-05 ; 0.491021 8.767255e-02 7.397570e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 374 423 - C_Lyso_47 OG1_Lyso_54 1 0.000000e+00 1.212437e-06 ; 0.321345 -1.212437e-06 8.943125e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 374 424 - C_Lyso_47 CG2_Lyso_54 1 7.973776e-03 6.223609e-05 ; 0.445379 2.554029e-01 1.930080e-01 2.498325e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 374 425 - O_Lyso_47 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 375 - O_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999974e-01 9.999945e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 378 - O_Lyso_47 CG_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.413612e-01 6.363849e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 379 - O_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.920699e-05 ; 0.429319 -3.920699e-05 1.373347e-02 1.413936e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 380 - O_Lyso_47 CE_Lyso_48 1 0.000000e+00 2.130192e-06 ; 0.336797 -2.130192e-06 8.639425e-04 3.738927e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 381 - O_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.201809e-06 ; 0.321109 -1.201809e-06 1.085250e-05 9.592833e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 375 382 - O_Lyso_47 C_Lyso_48 1 0.000000e+00 5.616070e-07 ; 0.301383 -5.616070e-07 9.999923e-01 9.807256e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 375 383 - O_Lyso_47 O_Lyso_48 1 0.000000e+00 2.515361e-06 ; 0.341494 -2.515361e-06 9.999999e-01 8.708812e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 384 - O_Lyso_47 N_Lyso_49 1 0.000000e+00 2.796331e-06 ; 0.344521 -2.796331e-06 9.961686e-01 6.039397e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 375 385 - O_Lyso_47 CA_Lyso_49 1 0.000000e+00 7.453742e-06 ; 0.373850 -7.453742e-06 9.705694e-01 4.541743e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 386 - O_Lyso_47 CB_Lyso_49 1 0.000000e+00 2.182419e-06 ; 0.337478 -2.182419e-06 9.669250e-05 1.741973e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 375 387 - O_Lyso_47 C_Lyso_49 1 1.973459e-03 5.108514e-06 ; 0.370548 1.905907e-01 5.681866e-01 1.396202e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 375 388 - O_Lyso_47 O_Lyso_49 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.106483e-01 7.406701e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 389 - O_Lyso_47 N_Lyso_50 1 8.615741e-04 6.344979e-07 ; 0.300508 2.924793e-01 9.679966e-01 3.280047e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 375 390 - O_Lyso_47 CA_Lyso_50 1 2.566436e-03 5.919090e-06 ; 0.363486 2.781927e-01 9.989990e-01 4.469112e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 391 - O_Lyso_47 CB_Lyso_50 1 3.743910e-03 1.358738e-05 ; 0.392014 2.579021e-01 9.516877e-01 6.316917e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 392 - O_Lyso_47 CG1_Lyso_50 1 0.000000e+00 2.631538e-05 ; 0.415289 -2.631538e-05 7.215115e-03 7.900160e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 393 - O_Lyso_47 CG2_Lyso_50 1 0.000000e+00 4.091442e-06 ; 0.355623 -4.091442e-06 2.003446e-02 5.354585e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 375 394 - O_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.018675e-06 ; 0.316716 -1.018675e-06 4.502650e-04 5.733090e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 375 395 - O_Lyso_47 C_Lyso_50 1 2.319317e-03 3.958971e-06 ; 0.345703 3.396861e-01 9.939145e-01 1.618200e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 375 396 - O_Lyso_47 O_Lyso_50 1 7.101325e-03 4.887196e-05 ; 0.436134 2.579639e-01 3.631767e-01 2.407725e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 397 - O_Lyso_47 N_Lyso_51 1 3.447197e-04 8.737628e-08 ; 0.251568 3.399998e-01 9.999957e-01 1.885500e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 375 398 - O_Lyso_47 CA_Lyso_51 1 9.508721e-04 6.648219e-07 ; 0.297918 3.400000e-01 1.000000e+00 4.996250e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 399 - O_Lyso_47 C_Lyso_51 1 1.662317e-03 2.032888e-06 ; 0.327014 3.398243e-01 9.965896e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 375 400 - O_Lyso_47 O_Lyso_51 1 2.270464e-03 4.111275e-06 ; 0.349122 3.134675e-01 5.969428e-01 5.015025e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 401 - O_Lyso_47 N_Lyso_52 1 6.957200e-04 3.576368e-07 ; 0.283031 3.383505e-01 9.684336e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 375 402 - O_Lyso_47 CA_Lyso_52 1 4.333905e-03 1.387778e-05 ; 0.383919 3.383598e-01 9.686092e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 403 - O_Lyso_47 CB_Lyso_52 1 0.000000e+00 2.383970e-06 ; 0.339971 -2.383970e-06 4.018175e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 404 - O_Lyso_47 CG_Lyso_52 1 0.000000e+00 3.204063e-06 ; 0.348451 -3.204063e-06 2.727750e-05 2.501025e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 375 405 - O_Lyso_47 C_Lyso_52 1 2.937507e-03 6.558750e-06 ; 0.361527 3.289096e-01 8.060121e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 375 411 - O_Lyso_47 O_Lyso_52 1 8.908195e-04 5.835021e-07 ; 0.294697 3.399985e-01 9.999707e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 412 - O_Lyso_47 N_Lyso_53 1 0.000000e+00 6.927411e-07 ; 0.306700 -6.927411e-07 7.170750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 375 413 - O_Lyso_47 CA_Lyso_53 1 0.000000e+00 4.356574e-06 ; 0.357489 -4.356574e-06 9.734275e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 414 - O_Lyso_47 OD1_Lyso_53 1 0.000000e+00 3.089697e-06 ; 0.347397 -3.089697e-06 1.103682e-03 2.497575e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 375 417 - O_Lyso_47 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 420 - O_Lyso_47 CB_Lyso_54 1 0.000000e+00 5.304602e-06 ; 0.363402 -5.304602e-06 2.152450e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 375 423 - O_Lyso_47 OG1_Lyso_54 1 0.000000e+00 4.392865e-07 ; 0.295277 -4.392865e-07 3.381850e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 375 424 - O_Lyso_47 CG2_Lyso_54 1 2.187571e-03 1.019343e-05 ; 0.408689 1.173664e-01 1.317815e-02 2.500775e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 375 425 - O_Lyso_47 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 427 - O_Lyso_47 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 432 - O_Lyso_47 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 435 - O_Lyso_47 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 439 - O_Lyso_47 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 446 - O_Lyso_47 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 454 - O_Lyso_47 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 461 - O_Lyso_47 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 470 - O_Lyso_47 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 475 - O_Lyso_47 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 476 - O_Lyso_47 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 478 - O_Lyso_47 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 484 - O_Lyso_47 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 485 - O_Lyso_47 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 487 - O_Lyso_47 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 492 - O_Lyso_47 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 498 - O_Lyso_47 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 499 - O_Lyso_47 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 501 - O_Lyso_47 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 510 - O_Lyso_47 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 518 - O_Lyso_47 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 529 - O_Lyso_47 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 534 - O_Lyso_47 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 537 - O_Lyso_47 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 543 - O_Lyso_47 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 546 - O_Lyso_47 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 551 - O_Lyso_47 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 552 - O_Lyso_47 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 554 - O_Lyso_47 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 561 - O_Lyso_47 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 566 - O_Lyso_47 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 567 - O_Lyso_47 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 569 - O_Lyso_47 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 574 - O_Lyso_47 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 579 - O_Lyso_47 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 586 - O_Lyso_47 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 597 - O_Lyso_47 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 601 - O_Lyso_47 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 609 - O_Lyso_47 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 617 - O_Lyso_47 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 628 - O_Lyso_47 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 633 - O_Lyso_47 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 636 - O_Lyso_47 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 641 - O_Lyso_47 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 650 - O_Lyso_47 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 658 - O_Lyso_47 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 667 - O_Lyso_47 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 674 - O_Lyso_47 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 681 - O_Lyso_47 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 693 - O_Lyso_47 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 698 - O_Lyso_47 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 699 - O_Lyso_47 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 701 - O_Lyso_47 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 707 - O_Lyso_47 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 715 - O_Lyso_47 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 720 - O_Lyso_47 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 721 - O_Lyso_47 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 723 - O_Lyso_47 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 728 - O_Lyso_47 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 735 - O_Lyso_47 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 746 - O_Lyso_47 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 757 - O_Lyso_47 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 762 - O_Lyso_47 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 767 - O_Lyso_47 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 772 - O_Lyso_47 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 780 - O_Lyso_47 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 785 - O_Lyso_47 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 788 - O_Lyso_47 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 796 - O_Lyso_47 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 803 - O_Lyso_47 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 814 - O_Lyso_47 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 820 - O_Lyso_47 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 823 - O_Lyso_47 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 831 - O_Lyso_47 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 835 - O_Lyso_47 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 841 - O_Lyso_47 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 842 - O_Lyso_47 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 844 - O_Lyso_47 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 851 - O_Lyso_47 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 855 - O_Lyso_47 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 862 - O_Lyso_47 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 867 - O_Lyso_47 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 871 - O_Lyso_47 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 882 - O_Lyso_47 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 889 - O_Lyso_47 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 894 - O_Lyso_47 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 897 - O_Lyso_47 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 903 - O_Lyso_47 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 911 - O_Lyso_47 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 922 - O_Lyso_47 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 930 - O_Lyso_47 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 938 - O_Lyso_47 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 944 - O_Lyso_47 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 947 - O_Lyso_47 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 953 - O_Lyso_47 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 956 - O_Lyso_47 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 965 - O_Lyso_47 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 976 - O_Lyso_47 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 990 - O_Lyso_47 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 995 - O_Lyso_47 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 996 - O_Lyso_47 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 998 - O_Lyso_47 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1004 - O_Lyso_47 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1005 - O_Lyso_47 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1007 - O_Lyso_47 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1012 - O_Lyso_47 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1017 - O_Lyso_47 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1024 - O_Lyso_47 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1029 - O_Lyso_47 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1032 - O_Lyso_47 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1040 - O_Lyso_47 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1045 - O_Lyso_47 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1054 - O_Lyso_47 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1060 - O_Lyso_47 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1071 - O_Lyso_47 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1085 - O_Lyso_47 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1097 - O_Lyso_47 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1102 - O_Lyso_47 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1105 - O_Lyso_47 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1111 - O_Lyso_47 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1114 - O_Lyso_47 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1121 - O_Lyso_47 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1128 - O_Lyso_47 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1133 - O_Lyso_47 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1136 - O_Lyso_47 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1147 - O_Lyso_47 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1152 - O_Lyso_47 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1161 - O_Lyso_47 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1172 - O_Lyso_47 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1179 - O_Lyso_47 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1187 - O_Lyso_47 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1194 - O_Lyso_47 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1201 - O_Lyso_47 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1206 - O_Lyso_47 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1217 - O_Lyso_47 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1224 - O_Lyso_47 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1228 - O_Lyso_47 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1235 - O_Lyso_47 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1249 - O_Lyso_47 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1254 - O_Lyso_47 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1255 - O_Lyso_47 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1257 - O_Lyso_47 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1262 - O_Lyso_47 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 375 1274 - O_Lyso_47 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1283 - O_Lyso_47 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 375 1284 - N_Lyso_48 CD_Lyso_48 1 0.000000e+00 1.087064e-05 ; 0.385793 -1.087064e-05 9.341935e-01 9.421517e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 376 380 - N_Lyso_48 CE_Lyso_48 1 0.000000e+00 7.876538e-06 ; 0.375573 -7.876538e-06 1.457723e-01 2.724075e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 376 381 - N_Lyso_48 NZ_Lyso_48 1 0.000000e+00 9.645552e-07 ; 0.315278 -9.645552e-07 1.205227e-03 3.592803e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 376 382 - N_Lyso_48 CA_Lyso_49 1 0.000000e+00 5.036361e-06 ; 0.361834 -5.036361e-06 9.999972e-01 9.999734e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 376 386 - N_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.390506e-06 ; 0.357720 -4.390506e-06 2.597570e-01 1.996615e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 376 387 - N_Lyso_48 C_Lyso_49 1 0.000000e+00 2.057105e-06 ; 0.335819 -2.057105e-06 1.436748e-01 4.296167e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 376 388 - N_Lyso_48 N_Lyso_50 1 3.141437e-03 1.107875e-05 ; 0.390146 2.226926e-01 3.959861e-01 5.212377e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 376 390 - N_Lyso_48 CA_Lyso_50 1 9.459572e-03 1.084536e-04 ; 0.474856 2.062715e-01 1.330814e-01 2.410740e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 376 391 - N_Lyso_48 CB_Lyso_50 1 0.000000e+00 7.821060e-06 ; 0.375352 -7.821060e-06 2.747997e-03 3.406335e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 376 392 - N_Lyso_48 N_Lyso_51 1 2.618128e-03 9.895597e-06 ; 0.394677 1.731728e-01 3.900681e-02 2.523675e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 376 398 - N_Lyso_48 CA_Lyso_51 1 5.506473e-03 4.219688e-05 ; 0.444019 1.796415e-01 4.423530e-02 2.497100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 376 399 - N_Lyso_48 O_Lyso_52 1 0.000000e+00 8.722579e-07 ; 0.312647 -8.722579e-07 6.047500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 376 412 - CA_Lyso_48 CE_Lyso_48 1 0.000000e+00 2.034883e-05 ; 0.406485 -2.034883e-05 1.000000e+00 9.999878e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 377 381 - CA_Lyso_48 NZ_Lyso_48 1 0.000000e+00 3.098394e-05 ; 0.420980 -3.098394e-05 3.025266e-01 6.198004e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 377 382 - CA_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.069882e-05 ; 0.430657 -4.069882e-05 1.000000e+00 9.999873e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 377 387 - CA_Lyso_48 C_Lyso_49 1 0.000000e+00 1.091841e-05 ; 0.385934 -1.091841e-05 9.999964e-01 9.999900e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 377 388 - CA_Lyso_48 O_Lyso_49 1 0.000000e+00 6.201882e-05 ; 0.446043 -6.201882e-05 4.881340e-02 7.154985e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 377 389 - CA_Lyso_48 N_Lyso_50 1 0.000000e+00 5.175188e-06 ; 0.362655 -5.175188e-06 9.999925e-01 3.906847e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 377 390 - CA_Lyso_48 CA_Lyso_50 1 0.000000e+00 3.552806e-05 ; 0.425808 -3.552806e-05 1.000000e+00 3.751168e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 377 391 - CA_Lyso_48 CB_Lyso_50 1 0.000000e+00 1.382779e-04 ; 0.476866 -1.382779e-04 5.726579e-01 1.818725e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 377 392 - CA_Lyso_48 CG1_Lyso_50 1 0.000000e+00 7.034064e-05 ; 0.450748 -7.034064e-05 2.200000e-07 1.574186e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 377 393 - CA_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.701075e-05 ; 0.416193 -2.701075e-05 8.544750e-05 6.385280e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 377 394 - CA_Lyso_48 C_Lyso_50 1 9.525167e-03 1.297228e-04 ; 0.488679 1.748513e-01 4.714583e-01 1.573332e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 377 396 - CA_Lyso_48 N_Lyso_51 1 5.395509e-03 2.827211e-05 ; 0.416762 2.574226e-01 9.935823e-01 6.656780e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 377 398 - CA_Lyso_48 CA_Lyso_51 1 9.975396e-03 9.980367e-05 ; 0.464197 2.492607e-01 9.938599e-01 7.803930e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 377 399 - CA_Lyso_48 C_Lyso_51 1 1.040538e-02 1.536231e-04 ; 0.495298 1.761974e-01 4.136981e-02 6.396075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 377 400 - CA_Lyso_48 O_Lyso_51 1 0.000000e+00 6.324760e-06 ; 0.368768 -6.324760e-06 4.243250e-05 8.401325e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 377 401 - CA_Lyso_48 N_Lyso_52 1 3.474960e-03 4.070228e-05 ; 0.476553 7.416873e-02 5.689172e-03 1.940950e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 377 402 - CB_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.257312e-05 ; 0.390499 -1.257312e-05 9.997989e-01 9.992130e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 378 382 - CB_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.657749e-05 ; 0.415632 -2.657749e-05 9.999981e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 378 386 - CB_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.626007e-05 ; 0.398958 -1.626007e-05 8.634287e-01 3.526003e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 378 387 - CB_Lyso_48 C_Lyso_49 1 0.000000e+00 1.012405e-04 ; 0.464636 -1.012405e-04 1.838596e-02 5.204406e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 378 388 - CB_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.187483e-06 ; 0.380423 -9.187483e-06 5.947550e-04 8.690170e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 378 399 - CG_Lyso_48 O_Lyso_48 1 0.000000e+00 3.242848e-06 ; 0.348801 -3.242848e-06 9.975900e-01 9.735862e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 379 384 - CG_Lyso_48 N_Lyso_49 1 0.000000e+00 8.505995e-06 ; 0.377987 -8.505995e-06 9.995285e-01 9.912201e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 379 385 - CG_Lyso_48 CA_Lyso_49 1 0.000000e+00 3.936515e-05 ; 0.429463 -3.936515e-05 8.790566e-01 8.050440e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 379 386 - CG_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.417139e-05 ; 0.433606 -4.417139e-05 1.056150e-01 1.173835e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 379 387 - CG_Lyso_48 C_Lyso_49 1 0.000000e+00 8.315707e-06 ; 0.377275 -8.315707e-06 1.595775e-04 2.424390e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 379 388 - CG_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.724968e-05 ; 0.400927 -1.724968e-05 3.079000e-05 5.669207e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 379 399 - CD_Lyso_48 C_Lyso_48 1 0.000000e+00 3.422142e-06 ; 0.350368 -3.422142e-06 9.980155e-01 9.941024e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 380 383 - CD_Lyso_48 O_Lyso_48 1 0.000000e+00 1.250743e-06 ; 0.322179 -1.250743e-06 3.883960e-01 2.942032e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 380 384 - CD_Lyso_48 N_Lyso_49 1 0.000000e+00 5.388364e-06 ; 0.363877 -5.388364e-06 3.557435e-01 3.192617e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 380 385 - CD_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.574800e-05 ; 0.414536 -2.574800e-05 3.253223e-01 2.713314e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 380 386 - CD_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.716080e-05 ; 0.400754 -1.716080e-05 8.645502e-03 1.863841e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 380 387 - CD_Lyso_48 C_Lyso_49 1 0.000000e+00 4.395703e-06 ; 0.357755 -4.395703e-06 6.360750e-04 3.628017e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 380 388 - CD_Lyso_48 CA_Lyso_51 1 0.000000e+00 7.764684e-06 ; 0.375126 -7.764684e-06 1.625037e-03 5.754087e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 380 399 - CE_Lyso_48 C_Lyso_48 1 0.000000e+00 2.481081e-06 ; 0.341104 -2.481081e-06 4.166058e-01 3.531035e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 381 383 - CE_Lyso_48 O_Lyso_48 1 0.000000e+00 7.305771e-07 ; 0.308063 -7.305771e-07 9.726451e-02 5.761901e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 381 384 - CE_Lyso_48 N_Lyso_49 1 0.000000e+00 1.146344e-06 ; 0.319847 -1.146344e-06 2.988198e-02 5.379542e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 381 385 - CE_Lyso_48 CA_Lyso_49 1 0.000000e+00 1.652910e-05 ; 0.399504 -1.652910e-05 5.904643e-02 7.875098e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 381 386 - CE_Lyso_48 CB_Lyso_49 1 0.000000e+00 2.658797e-06 ; 0.343076 -2.658797e-06 4.146337e-03 1.017682e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 381 387 - CE_Lyso_48 C_Lyso_49 1 0.000000e+00 4.878698e-06 ; 0.360877 -4.878698e-06 2.643525e-04 2.186089e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 381 388 - CE_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.330953e-05 ; 0.392356 -1.330953e-05 3.324575e-04 8.767500e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 381 399 - NZ_Lyso_48 C_Lyso_48 1 0.000000e+00 7.613105e-06 ; 0.374510 -7.613105e-06 1.634306e-02 3.866633e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 382 383 - NZ_Lyso_48 O_Lyso_48 1 0.000000e+00 7.827480e-07 ; 0.309838 -7.827480e-07 1.188947e-02 1.934657e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 382 384 - NZ_Lyso_48 N_Lyso_49 1 0.000000e+00 7.596562e-07 ; 0.309066 -7.596562e-07 1.528667e-03 1.468814e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 382 385 - NZ_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.767963e-05 ; 0.417042 -2.767963e-05 9.842965e-03 3.064284e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 382 386 - NZ_Lyso_48 CB_Lyso_49 1 0.000000e+00 2.585687e-06 ; 0.342280 -2.585687e-06 6.949200e-04 6.512105e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 382 387 - NZ_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.572826e-06 ; 0.381727 -9.572826e-06 1.649000e-05 5.898177e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 382 399 - C_Lyso_48 O_Lyso_49 1 0.000000e+00 6.611288e-06 ; 0.370132 -6.611288e-06 9.991995e-01 8.748658e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 383 389 - C_Lyso_48 N_Lyso_50 1 0.000000e+00 1.057408e-06 ; 0.317702 -1.057408e-06 1.000000e+00 9.113070e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 383 390 - C_Lyso_48 CA_Lyso_50 1 0.000000e+00 5.266533e-06 ; 0.363184 -5.266533e-06 1.000000e+00 7.155197e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 383 391 - C_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.707759e-05 ; 0.416279 -2.707759e-05 5.378337e-01 2.362470e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 383 392 - C_Lyso_48 C_Lyso_50 1 3.428325e-03 1.708942e-05 ; 0.413308 1.719399e-01 7.785742e-01 2.749566e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 383 396 - C_Lyso_48 O_Lyso_50 1 0.000000e+00 1.005994e-06 ; 0.316385 -1.005994e-06 2.006000e-05 1.927623e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 383 397 - C_Lyso_48 N_Lyso_51 1 1.905755e-03 3.703349e-06 ; 0.353255 2.451767e-01 9.774026e-01 8.309035e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 383 398 - C_Lyso_48 CA_Lyso_51 1 5.877080e-03 3.387277e-05 ; 0.423430 2.549250e-01 8.852600e-01 6.226207e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 383 399 - C_Lyso_48 C_Lyso_51 1 0.000000e+00 7.240102e-06 ; 0.372946 -7.240102e-06 1.000000e-08 4.312400e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 383 400 - O_Lyso_48 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 384 - O_Lyso_48 CB_Lyso_49 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999910e-01 9.990120e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 384 387 - O_Lyso_48 C_Lyso_49 1 0.000000e+00 5.666150e-07 ; 0.301606 -5.666150e-07 9.999999e-01 9.826811e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 384 388 - O_Lyso_48 O_Lyso_49 1 0.000000e+00 3.100155e-06 ; 0.347495 -3.100155e-06 1.000000e+00 8.619531e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 384 389 - O_Lyso_48 N_Lyso_50 1 0.000000e+00 1.356305e-06 ; 0.324362 -1.356305e-06 9.935724e-01 5.680803e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 384 390 - O_Lyso_48 CA_Lyso_50 1 0.000000e+00 4.464684e-06 ; 0.358220 -4.464684e-06 9.598134e-01 4.298337e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 384 391 - O_Lyso_48 CB_Lyso_50 1 0.000000e+00 7.627368e-05 ; 0.453800 -7.627368e-05 8.157317e-03 2.208029e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 384 392 - O_Lyso_48 C_Lyso_50 1 1.474592e-03 3.045329e-06 ; 0.356857 1.785046e-01 6.177818e-01 1.920260e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 384 396 - O_Lyso_48 O_Lyso_50 1 1.596243e-03 8.366243e-06 ; 0.416778 7.613903e-02 2.446493e-01 5.566064e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 384 397 - O_Lyso_48 N_Lyso_51 1 5.806247e-04 3.565427e-07 ; 0.291543 2.363847e-01 8.793093e-01 8.868852e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 384 398 - O_Lyso_48 CA_Lyso_51 1 1.792441e-03 3.362751e-06 ; 0.351190 2.388553e-01 8.252934e-01 7.933592e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 384 399 - O_Lyso_48 C_Lyso_51 1 0.000000e+00 1.123975e-06 ; 0.319323 -1.123975e-06 1.621125e-04 1.742492e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 384 400 - O_Lyso_48 O_Lyso_51 1 0.000000e+00 1.106676e-05 ; 0.386368 -1.106676e-05 9.400000e-07 6.186865e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 384 401 - O_Lyso_48 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 412 - O_Lyso_48 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 417 - O_Lyso_48 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 420 - O_Lyso_48 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 427 - O_Lyso_48 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 432 - O_Lyso_48 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 435 - O_Lyso_48 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 439 - O_Lyso_48 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 446 - O_Lyso_48 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 454 - O_Lyso_48 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 461 - O_Lyso_48 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 470 - O_Lyso_48 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 475 - O_Lyso_48 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 476 - O_Lyso_48 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 478 - O_Lyso_48 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 484 - O_Lyso_48 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 485 - O_Lyso_48 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 487 - O_Lyso_48 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 492 - O_Lyso_48 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 498 - O_Lyso_48 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 499 - O_Lyso_48 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 501 - O_Lyso_48 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 510 - O_Lyso_48 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 518 - O_Lyso_48 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 529 - O_Lyso_48 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 534 - O_Lyso_48 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 537 - O_Lyso_48 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 543 - O_Lyso_48 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 546 - O_Lyso_48 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 551 - O_Lyso_48 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 552 - O_Lyso_48 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 554 - O_Lyso_48 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 561 - O_Lyso_48 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 566 - O_Lyso_48 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 567 - O_Lyso_48 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 569 - O_Lyso_48 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 574 - O_Lyso_48 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 579 - O_Lyso_48 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 586 - O_Lyso_48 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 597 - O_Lyso_48 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 601 - O_Lyso_48 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 609 - O_Lyso_48 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 617 - O_Lyso_48 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 628 - O_Lyso_48 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 633 - O_Lyso_48 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 636 - O_Lyso_48 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 641 - O_Lyso_48 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 650 - O_Lyso_48 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 658 - O_Lyso_48 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 667 - O_Lyso_48 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 674 - O_Lyso_48 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 681 - O_Lyso_48 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 693 - O_Lyso_48 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 698 - O_Lyso_48 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 699 - O_Lyso_48 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 701 - O_Lyso_48 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 707 - O_Lyso_48 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 715 - O_Lyso_48 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 720 - O_Lyso_48 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 721 - O_Lyso_48 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 723 - O_Lyso_48 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 728 - O_Lyso_48 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 735 - O_Lyso_48 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 746 - O_Lyso_48 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 757 - O_Lyso_48 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 762 - O_Lyso_48 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 767 - O_Lyso_48 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 772 - O_Lyso_48 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 780 - O_Lyso_48 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 785 - O_Lyso_48 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 788 - O_Lyso_48 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 796 - O_Lyso_48 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 803 - O_Lyso_48 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 814 - O_Lyso_48 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 820 - O_Lyso_48 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 823 - O_Lyso_48 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 831 - O_Lyso_48 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 835 - O_Lyso_48 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 841 - O_Lyso_48 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 842 - O_Lyso_48 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 844 - O_Lyso_48 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 851 - O_Lyso_48 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 855 - O_Lyso_48 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 862 - O_Lyso_48 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 867 - O_Lyso_48 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 871 - O_Lyso_48 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 882 - O_Lyso_48 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 889 - O_Lyso_48 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 894 - O_Lyso_48 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 897 - O_Lyso_48 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 903 - O_Lyso_48 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 911 - O_Lyso_48 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 922 - O_Lyso_48 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 930 - O_Lyso_48 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 938 - O_Lyso_48 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 944 - O_Lyso_48 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 947 - O_Lyso_48 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 953 - O_Lyso_48 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 956 - O_Lyso_48 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 965 - O_Lyso_48 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 976 - O_Lyso_48 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 990 - O_Lyso_48 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 995 - O_Lyso_48 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 996 - O_Lyso_48 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 998 - O_Lyso_48 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1004 - O_Lyso_48 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1005 - O_Lyso_48 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1007 - O_Lyso_48 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1012 - O_Lyso_48 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1017 - O_Lyso_48 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1024 - O_Lyso_48 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1029 - O_Lyso_48 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1032 - O_Lyso_48 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1040 - O_Lyso_48 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1045 - O_Lyso_48 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1054 - O_Lyso_48 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1060 - O_Lyso_48 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1071 - O_Lyso_48 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1085 - O_Lyso_48 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1097 - O_Lyso_48 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1102 - O_Lyso_48 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1105 - O_Lyso_48 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1111 - O_Lyso_48 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1114 - O_Lyso_48 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1121 - O_Lyso_48 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1128 - O_Lyso_48 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1133 - O_Lyso_48 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1136 - O_Lyso_48 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1147 - O_Lyso_48 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1152 - O_Lyso_48 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1161 - O_Lyso_48 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1172 - O_Lyso_48 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1179 - O_Lyso_48 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1187 - O_Lyso_48 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1194 - O_Lyso_48 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1201 - O_Lyso_48 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1206 - O_Lyso_48 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1217 - O_Lyso_48 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1224 - O_Lyso_48 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1228 - O_Lyso_48 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1235 - O_Lyso_48 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1249 - O_Lyso_48 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1254 - O_Lyso_48 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1255 - O_Lyso_48 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1257 - O_Lyso_48 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1262 - O_Lyso_48 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 384 1274 - O_Lyso_48 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1283 - O_Lyso_48 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 384 1284 - N_Lyso_49 CA_Lyso_50 1 0.000000e+00 4.722456e-06 ; 0.359899 -4.722456e-06 9.999927e-01 9.999042e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 385 391 - N_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.465440e-05 ; 0.395516 -1.465440e-05 9.333371e-01 2.846385e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 385 392 - N_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.626213e-05 ; 0.426535 -3.626213e-05 2.719706e-02 1.682194e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 385 393 - N_Lyso_49 CG2_Lyso_50 1 0.000000e+00 3.563829e-06 ; 0.351555 -3.563829e-06 2.154250e-05 6.051193e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 385 394 - N_Lyso_49 CD_Lyso_50 1 0.000000e+00 2.520004e-06 ; 0.341547 -2.520004e-06 7.082250e-05 1.579179e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 385 395 - N_Lyso_49 C_Lyso_50 1 1.774794e-03 8.963489e-06 ; 0.414211 8.785349e-02 1.762054e-01 3.192233e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 385 396 - N_Lyso_49 N_Lyso_51 1 2.684466e-03 8.861871e-06 ; 0.385873 2.032967e-01 4.100405e-01 7.870125e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 385 398 - N_Lyso_49 CA_Lyso_51 1 3.584885e-03 2.820782e-05 ; 0.445980 1.138993e-01 1.231897e-02 8.633025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 385 399 - CA_Lyso_49 CB_Lyso_50 1 0.000000e+00 7.295599e-05 ; 0.452121 -7.295599e-05 1.000000e+00 9.999950e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 386 392 - CA_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.384754e-05 ; 0.424092 -3.384754e-05 9.961789e-01 8.897457e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 393 - CA_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.115526e-04 ; 0.468407 -1.115526e-04 3.598167e-02 5.012809e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 386 394 - CA_Lyso_49 CD_Lyso_50 1 0.000000e+00 1.886403e-05 ; 0.403927 -1.886403e-05 9.814841e-01 3.062083e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 386 395 - CA_Lyso_49 C_Lyso_50 1 0.000000e+00 1.495037e-05 ; 0.396176 -1.495037e-05 9.999990e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 386 396 - CA_Lyso_49 O_Lyso_50 1 0.000000e+00 7.276765e-05 ; 0.452024 -7.276765e-05 1.931155e-02 6.688813e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 386 397 - CA_Lyso_49 N_Lyso_51 1 0.000000e+00 8.974073e-06 ; 0.379678 -8.974073e-06 9.998938e-01 5.968217e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 386 398 - CA_Lyso_49 CA_Lyso_51 1 0.000000e+00 4.714257e-05 ; 0.435964 -4.714257e-05 8.164876e-01 3.112263e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 399 - CA_Lyso_49 CG_Lyso_65 1 0.000000e+00 5.486144e-05 ; 0.441508 -5.486144e-05 1.118250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 505 - CA_Lyso_49 CE_Lyso_65 1 9.382611e-03 1.557602e-04 ; 0.505075 1.412963e-01 2.098665e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 507 - CA_Lyso_49 NZ_Lyso_65 1 2.600236e-03 1.516757e-05 ; 0.424278 1.114421e-01 1.174421e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 386 508 - CA_Lyso_49 CB_Lyso_66 1 0.000000e+00 4.513067e-05 ; 0.434383 -4.513067e-05 8.448500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 513 - CA_Lyso_49 CG_Lyso_66 1 2.985981e-02 7.492724e-04 ; 0.541077 2.974913e-01 4.375352e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 386 514 - CA_Lyso_49 CD1_Lyso_66 1 1.151620e-02 1.196677e-04 ; 0.467137 2.770647e-01 2.941102e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 386 515 - CA_Lyso_49 CD2_Lyso_66 1 1.126632e-02 1.001063e-04 ; 0.455107 3.169879e-01 6.392378e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 386 516 - CA_Lyso_49 CG_Lyso_69 1 0.000000e+00 4.702026e-05 ; 0.435870 -4.702026e-05 5.704750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 386 541 - CA_Lyso_49 NE2_Lyso_69 1 3.690512e-03 3.150840e-05 ; 0.452088 1.080654e-01 1.099784e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 386 544 - CB_Lyso_49 CA_Lyso_50 1 0.000000e+00 2.065060e-05 ; 0.406984 -2.065060e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 387 391 - CB_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.146115e-05 ; 0.387498 -1.146115e-05 9.999425e-01 7.991724e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 387 392 - CB_Lyso_49 CG1_Lyso_50 1 1.510235e-03 7.662360e-06 ; 0.414527 7.441607e-02 9.688819e-01 2.279426e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 387 393 - CB_Lyso_49 CG2_Lyso_50 1 0.000000e+00 5.324816e-06 ; 0.363518 -5.324816e-06 5.158042e-03 6.480844e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 387 394 - CB_Lyso_49 CD_Lyso_50 1 3.813389e-03 2.013591e-05 ; 0.417295 1.805473e-01 8.942304e-01 2.671307e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 387 395 - CB_Lyso_49 C_Lyso_50 1 0.000000e+00 5.247753e-06 ; 0.363076 -5.247753e-06 7.987075e-04 6.294267e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 387 396 - CB_Lyso_49 CD_Lyso_65 1 0.000000e+00 1.517747e-05 ; 0.396674 -1.517747e-05 1.648250e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 387 506 - CB_Lyso_49 CA_Lyso_66 1 0.000000e+00 3.080875e-05 ; 0.420781 -3.080875e-05 1.876775e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 387 512 - CB_Lyso_49 CG_Lyso_66 1 1.354680e-02 1.416888e-04 ; 0.467645 3.238007e-01 7.297877e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 387 514 - CB_Lyso_49 CD1_Lyso_66 1 4.344015e-03 1.506118e-05 ; 0.389040 3.132302e-01 5.941943e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 387 515 - CB_Lyso_49 CD2_Lyso_66 1 3.348762e-03 8.528407e-06 ; 0.369542 3.287310e-01 8.032169e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 387 516 - CB_Lyso_49 CG_Lyso_69 1 0.000000e+00 1.791794e-05 ; 0.402199 -1.791794e-05 3.419500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 387 541 - CB_Lyso_49 NE2_Lyso_69 1 1.804712e-03 8.219740e-06 ; 0.407138 9.905991e-02 9.231145e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 387 544 - C_Lyso_49 CG1_Lyso_50 1 0.000000e+00 7.475628e-06 ; 0.373942 -7.475628e-06 9.999930e-01 9.995137e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 388 393 - C_Lyso_49 CG2_Lyso_50 1 0.000000e+00 2.630871e-05 ; 0.415281 -2.630871e-05 9.917270e-01 9.814199e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 388 394 - C_Lyso_49 CD_Lyso_50 1 0.000000e+00 3.530394e-06 ; 0.351279 -3.530394e-06 9.949240e-01 3.533538e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 388 395 - C_Lyso_49 O_Lyso_50 1 0.000000e+00 7.264449e-06 ; 0.373050 -7.264449e-06 9.630121e-01 9.307590e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 388 397 - C_Lyso_49 N_Lyso_51 1 0.000000e+00 2.595355e-06 ; 0.342386 -2.595355e-06 9.999967e-01 9.843720e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 388 398 - C_Lyso_49 CA_Lyso_51 1 0.000000e+00 8.148880e-06 ; 0.376639 -8.148880e-06 9.692994e-01 7.091356e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 388 399 - C_Lyso_49 CG_Lyso_65 1 0.000000e+00 7.781948e-06 ; 0.375195 -7.781948e-06 2.966825e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 388 505 - C_Lyso_49 CD_Lyso_65 1 3.352884e-03 2.651921e-05 ; 0.446365 1.059782e-01 1.056041e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 388 506 - C_Lyso_49 CE_Lyso_65 1 2.929775e-03 1.275318e-05 ; 0.404077 1.682635e-01 3.545535e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 388 507 - C_Lyso_49 NZ_Lyso_65 1 1.126346e-03 2.251505e-06 ; 0.354922 1.408676e-01 2.081240e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 388 508 - C_Lyso_49 CG_Lyso_66 1 1.132446e-02 1.352688e-04 ; 0.478112 2.370160e-01 1.349889e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 388 514 - C_Lyso_49 CD1_Lyso_66 1 4.990109e-03 2.715741e-05 ; 0.419401 2.292301e-01 1.160234e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 388 515 - C_Lyso_49 CD2_Lyso_66 1 5.417070e-03 2.553220e-05 ; 0.409469 2.873298e-01 3.590864e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 388 516 - C_Lyso_49 CD_Lyso_69 1 0.000000e+00 3.278090e-06 ; 0.349115 -3.278090e-06 2.387000e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 388 542 - C_Lyso_49 OE1_Lyso_69 1 0.000000e+00 1.097332e-06 ; 0.318685 -1.097332e-06 1.548275e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 388 543 - C_Lyso_49 NE2_Lyso_69 1 0.000000e+00 2.604671e-06 ; 0.342489 -2.604671e-06 1.320115e-03 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 388 544 - O_Lyso_49 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 389 - O_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.485752e-05 ; 0.395970 -1.485752e-05 9.999949e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 389 392 - O_Lyso_49 CG1_Lyso_50 1 0.000000e+00 8.318308e-06 ; 0.377285 -8.318308e-06 9.183043e-01 5.134517e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 393 - O_Lyso_49 CG2_Lyso_50 1 0.000000e+00 2.599896e-06 ; 0.342436 -2.599896e-06 6.339595e-03 2.675547e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 389 394 - O_Lyso_49 CD_Lyso_50 1 6.827964e-04 1.218527e-06 ; 0.348276 9.565049e-02 8.741344e-01 1.360842e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 389 395 - O_Lyso_49 C_Lyso_50 1 0.000000e+00 1.332719e-06 ; 0.323888 -1.332719e-06 1.000000e+00 9.953607e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 389 396 - O_Lyso_49 O_Lyso_50 1 0.000000e+00 4.804722e-06 ; 0.360417 -4.804722e-06 9.991478e-01 9.505076e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 389 397 - O_Lyso_49 N_Lyso_51 1 0.000000e+00 5.215929e-06 ; 0.362892 -5.215929e-06 8.718458e-01 8.008045e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 389 398 - O_Lyso_49 CA_Lyso_51 1 0.000000e+00 1.014232e-05 ; 0.383570 -1.014232e-05 1.854741e-01 4.375031e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 399 - O_Lyso_49 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 401 - O_Lyso_49 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 412 - O_Lyso_49 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 417 - O_Lyso_49 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 420 - O_Lyso_49 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 427 - O_Lyso_49 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 432 - O_Lyso_49 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 435 - O_Lyso_49 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 439 - O_Lyso_49 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 446 - O_Lyso_49 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 454 - O_Lyso_49 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 461 - O_Lyso_49 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 470 - O_Lyso_49 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 475 - O_Lyso_49 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 476 - O_Lyso_49 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 478 - O_Lyso_49 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 484 - O_Lyso_49 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 485 - O_Lyso_49 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 487 - O_Lyso_49 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 492 - O_Lyso_49 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 498 - O_Lyso_49 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 499 - O_Lyso_49 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 501 - O_Lyso_49 CB_Lyso_65 1 0.000000e+00 3.342625e-06 ; 0.349683 -3.342625e-06 1.731500e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 504 - O_Lyso_49 CD_Lyso_65 1 1.493449e-03 3.599770e-06 ; 0.366168 1.548981e-01 2.734075e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 506 - O_Lyso_49 CE_Lyso_65 1 6.309984e-04 5.109477e-07 ; 0.305299 1.948140e-01 5.941564e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 507 - O_Lyso_49 NZ_Lyso_65 1 1.803011e-04 4.271700e-08 ; 0.248752 1.902549e-01 5.437498e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 389 508 - O_Lyso_49 O_Lyso_65 1 0.000000e+00 4.868452e-06 ; 0.360813 -4.868452e-06 2.189750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 389 510 - O_Lyso_49 CA_Lyso_66 1 0.000000e+00 6.045226e-06 ; 0.367382 -6.045226e-06 6.621250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 389 512 - O_Lyso_49 CB_Lyso_66 1 0.000000e+00 2.898933e-06 ; 0.345557 -2.898933e-06 7.421000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 389 513 - O_Lyso_49 CG_Lyso_66 1 4.911922e-03 2.919408e-05 ; 0.425605 2.066085e-01 7.473189e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 389 514 - O_Lyso_49 CD1_Lyso_66 1 1.544266e-03 2.916791e-06 ; 0.351585 2.043990e-01 7.158909e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 389 515 - O_Lyso_49 CD2_Lyso_66 1 1.949776e-03 3.589371e-06 ; 0.350084 2.647837e-01 2.316310e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 389 516 - O_Lyso_49 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 518 - O_Lyso_49 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 529 - O_Lyso_49 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 534 - O_Lyso_49 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 537 - O_Lyso_49 CD_Lyso_69 1 0.000000e+00 9.490791e-07 ; 0.314854 -9.490791e-07 5.065375e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 389 542 - O_Lyso_49 OE1_Lyso_69 1 2.668058e-03 9.540660e-06 ; 0.391048 1.865315e-01 5.057722e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 389 543 - O_Lyso_49 NE2_Lyso_69 1 1.710876e-04 1.035982e-07 ; 0.290863 7.063585e-02 5.311458e-03 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 389 544 - O_Lyso_49 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 546 - O_Lyso_49 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 551 - O_Lyso_49 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 552 - O_Lyso_49 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 554 - O_Lyso_49 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 561 - O_Lyso_49 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 566 - O_Lyso_49 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 567 - O_Lyso_49 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 569 - O_Lyso_49 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 574 - O_Lyso_49 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 579 - O_Lyso_49 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 586 - O_Lyso_49 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 597 - O_Lyso_49 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 601 - O_Lyso_49 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 609 - O_Lyso_49 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 617 - O_Lyso_49 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 628 - O_Lyso_49 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 633 - O_Lyso_49 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 636 - O_Lyso_49 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 641 - O_Lyso_49 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 650 - O_Lyso_49 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 658 - O_Lyso_49 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 667 - O_Lyso_49 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 674 - O_Lyso_49 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 681 - O_Lyso_49 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 693 - O_Lyso_49 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 698 - O_Lyso_49 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 699 - O_Lyso_49 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 701 - O_Lyso_49 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 707 - O_Lyso_49 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 715 - O_Lyso_49 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 720 - O_Lyso_49 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 721 - O_Lyso_49 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 723 - O_Lyso_49 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 728 - O_Lyso_49 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 735 - O_Lyso_49 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 746 - O_Lyso_49 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 757 - O_Lyso_49 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 762 - O_Lyso_49 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 767 - O_Lyso_49 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 772 - O_Lyso_49 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 780 - O_Lyso_49 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 785 - O_Lyso_49 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 788 - O_Lyso_49 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 796 - O_Lyso_49 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 803 - O_Lyso_49 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 814 - O_Lyso_49 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 820 - O_Lyso_49 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 823 - O_Lyso_49 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 831 - O_Lyso_49 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 835 - O_Lyso_49 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 841 - O_Lyso_49 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 842 - O_Lyso_49 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 844 - O_Lyso_49 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 851 - O_Lyso_49 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 855 - O_Lyso_49 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 862 - O_Lyso_49 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 867 - O_Lyso_49 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 871 - O_Lyso_49 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 882 - O_Lyso_49 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 889 - O_Lyso_49 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 894 - O_Lyso_49 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 897 - O_Lyso_49 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 903 - O_Lyso_49 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 911 - O_Lyso_49 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 922 - O_Lyso_49 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 930 - O_Lyso_49 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 938 - O_Lyso_49 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 944 - O_Lyso_49 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 947 - O_Lyso_49 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 953 - O_Lyso_49 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 956 - O_Lyso_49 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 965 - O_Lyso_49 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 976 - O_Lyso_49 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 990 - O_Lyso_49 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 995 - O_Lyso_49 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 996 - O_Lyso_49 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 998 - O_Lyso_49 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1004 - O_Lyso_49 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1005 - O_Lyso_49 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1007 - O_Lyso_49 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1012 - O_Lyso_49 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1017 - O_Lyso_49 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1024 - O_Lyso_49 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1029 - O_Lyso_49 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1032 - O_Lyso_49 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1040 - O_Lyso_49 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1045 - O_Lyso_49 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1054 - O_Lyso_49 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1060 - O_Lyso_49 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1071 - O_Lyso_49 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1085 - O_Lyso_49 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1097 - O_Lyso_49 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1102 - O_Lyso_49 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1105 - O_Lyso_49 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1111 - O_Lyso_49 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1114 - O_Lyso_49 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1121 - O_Lyso_49 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1128 - O_Lyso_49 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1133 - O_Lyso_49 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1136 - O_Lyso_49 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1147 - O_Lyso_49 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1152 - O_Lyso_49 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1161 - O_Lyso_49 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1172 - O_Lyso_49 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1179 - O_Lyso_49 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1187 - O_Lyso_49 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1194 - O_Lyso_49 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1201 - O_Lyso_49 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1206 - O_Lyso_49 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1217 - O_Lyso_49 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1224 - O_Lyso_49 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1228 - O_Lyso_49 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1235 - O_Lyso_49 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1249 - O_Lyso_49 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1254 - O_Lyso_49 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1255 - O_Lyso_49 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1257 - O_Lyso_49 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1262 - O_Lyso_49 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 389 1274 - O_Lyso_49 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1283 - O_Lyso_49 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 389 1284 - N_Lyso_50 CD_Lyso_50 1 0.000000e+00 2.958299e-06 ; 0.346141 -2.958299e-06 9.999558e-01 9.442937e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 390 395 - N_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.700643e-06 ; 0.343523 -2.700643e-06 1.000000e+00 9.721068e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 390 399 - N_Lyso_50 C_Lyso_51 1 0.000000e+00 2.049719e-06 ; 0.335718 -2.049719e-06 7.167500e-06 4.099838e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 390 400 - N_Lyso_50 N_Lyso_52 1 0.000000e+00 9.487238e-07 ; 0.314844 -9.487238e-07 1.347750e-05 1.129113e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 390 402 - N_Lyso_50 CD_Lyso_65 1 0.000000e+00 3.800550e-06 ; 0.353444 -3.800550e-06 1.075160e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 390 506 - N_Lyso_50 CE_Lyso_65 1 2.486026e-03 1.362990e-05 ; 0.419918 1.133597e-01 1.219040e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 390 507 - N_Lyso_50 NZ_Lyso_65 1 1.388255e-03 5.467188e-06 ; 0.397389 8.812817e-02 7.463402e-03 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 390 508 - N_Lyso_50 CG_Lyso_66 1 3.433324e-03 3.646673e-05 ; 0.468846 8.081142e-02 6.473612e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 390 514 - N_Lyso_50 CD1_Lyso_66 1 2.023107e-03 1.207353e-05 ; 0.425895 8.475073e-02 6.988987e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 390 515 - N_Lyso_50 CD2_Lyso_66 1 3.828755e-03 2.138987e-05 ; 0.421236 1.713354e-01 3.763775e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 390 516 - CA_Lyso_50 C_Lyso_51 1 0.000000e+00 1.543588e-05 ; 0.397232 -1.543588e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 391 400 - CA_Lyso_50 O_Lyso_51 1 0.000000e+00 4.347420e-06 ; 0.357426 -4.347420e-06 4.054462e-03 7.246197e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 391 401 - CA_Lyso_50 N_Lyso_52 1 0.000000e+00 9.678603e-06 ; 0.382077 -9.678603e-06 9.999795e-01 2.946767e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 391 402 - CA_Lyso_50 CA_Lyso_52 1 0.000000e+00 7.074346e-05 ; 0.450963 -7.074346e-05 9.995116e-01 2.946705e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 403 - CA_Lyso_50 CB_Lyso_52 1 5.763145e-03 1.130219e-04 ; 0.519299 7.346771e-02 4.953194e-01 1.186995e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 404 - CA_Lyso_50 CG_Lyso_52 1 6.976259e-03 9.492729e-05 ; 0.488609 1.281723e-01 9.501913e-01 7.859472e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 405 - CA_Lyso_50 CD_Lyso_52 1 1.117399e-02 2.377045e-04 ; 0.526387 1.313165e-01 2.550737e-01 1.984700e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 406 - CA_Lyso_50 NE_Lyso_52 1 0.000000e+00 8.823743e-06 ; 0.379144 -8.823743e-06 7.256900e-04 2.158192e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 391 407 - CA_Lyso_50 C_Lyso_52 1 0.000000e+00 3.891594e-06 ; 0.354142 -3.891594e-06 4.641515e-03 2.301534e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 391 411 - CA_Lyso_50 O_Lyso_52 1 0.000000e+00 1.019532e-05 ; 0.383737 -1.019532e-05 4.536691e-02 3.359227e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 391 412 - CA_Lyso_50 CB_Lyso_54 1 2.119825e-02 7.118028e-04 ; 0.567993 1.578267e-01 8.458442e-02 3.930432e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 423 - CA_Lyso_50 CG2_Lyso_54 1 1.188572e-02 1.310337e-04 ; 0.471766 2.695304e-01 9.652502e-01 5.110340e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 391 425 - CA_Lyso_50 CB_Lyso_58 1 0.000000e+00 7.900121e-05 ; 0.455131 -7.900121e-05 3.465675e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 449 - CA_Lyso_50 CG2_Lyso_58 1 1.220435e-02 2.440655e-04 ; 0.520993 1.525677e-01 2.612944e-02 2.464275e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 391 451 - CA_Lyso_50 CA_Lyso_62 1 1.629419e-02 5.536314e-04 ; 0.569112 1.198905e-01 1.384109e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 480 - CA_Lyso_50 CB_Lyso_62 1 2.151068e-02 4.903797e-04 ; 0.532492 2.358935e-01 1.320743e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 481 - CA_Lyso_50 CG_Lyso_62 1 2.530699e-02 5.114097e-04 ; 0.521901 3.130776e-01 5.924337e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 482 - CA_Lyso_50 CD_Lyso_62 1 1.166470e-02 1.735673e-04 ; 0.495944 1.959833e-01 6.078216e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 391 483 - CA_Lyso_50 OE1_Lyso_62 1 0.000000e+00 4.212399e-06 ; 0.356487 -4.212399e-06 2.527175e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 391 484 - CA_Lyso_50 OE2_Lyso_62 1 0.000000e+00 4.212399e-06 ; 0.356487 -4.212399e-06 2.527175e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 391 485 - CA_Lyso_50 CG_Lyso_65 1 9.717488e-03 1.708114e-04 ; 0.509910 1.382074e-01 1.976317e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 505 - CA_Lyso_50 CD_Lyso_65 1 8.260032e-03 7.701359e-05 ; 0.458773 2.214808e-01 9.979357e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 506 - CA_Lyso_50 CE_Lyso_65 1 4.210055e-03 1.941705e-05 ; 0.407990 2.282088e-01 1.137419e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 507 - CA_Lyso_50 NZ_Lyso_65 1 3.194667e-03 1.159565e-05 ; 0.392023 2.200371e-01 9.703110e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 391 508 - CA_Lyso_50 CA_Lyso_66 1 0.000000e+00 9.379208e-05 ; 0.461687 -9.379208e-05 7.797500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 512 - CA_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.291229e-05 ; 0.423103 -3.291229e-05 1.070375e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 391 513 - CA_Lyso_50 CG_Lyso_66 1 3.021848e-02 8.011862e-04 ; 0.546064 2.849390e-01 3.427746e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 391 514 - CA_Lyso_50 CD1_Lyso_66 1 1.469278e-02 2.328086e-04 ; 0.501167 2.318189e-01 1.220137e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 391 515 - CA_Lyso_50 CD2_Lyso_66 1 1.600329e-02 2.343889e-04 ; 0.494639 2.731628e-01 2.726205e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 391 516 - CA_Lyso_50 NE2_Lyso_69 1 0.000000e+00 1.765586e-05 ; 0.401705 -1.765586e-05 1.300300e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 391 544 - CB_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.538339e-05 ; 0.414043 -2.538339e-05 9.999940e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 399 - CB_Lyso_50 C_Lyso_51 1 0.000000e+00 1.024261e-05 ; 0.383885 -1.024261e-05 9.892194e-01 6.505067e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 392 400 - CB_Lyso_50 O_Lyso_51 1 0.000000e+00 4.592130e-06 ; 0.359061 -4.592130e-06 1.501587e-03 3.741589e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 392 401 - CB_Lyso_50 N_Lyso_52 1 1.652460e-03 6.931376e-06 ; 0.401589 9.848782e-02 9.916808e-01 1.460966e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 392 402 - CB_Lyso_50 CA_Lyso_52 1 5.116620e-03 6.807890e-05 ; 0.486786 9.613772e-02 9.959632e-01 1.535883e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 403 - CB_Lyso_50 CB_Lyso_52 1 5.664267e-03 6.362284e-05 ; 0.473236 1.260708e-01 9.357323e-01 8.062714e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 404 - CB_Lyso_50 CG_Lyso_52 1 2.929555e-03 1.394794e-05 ; 0.410158 1.538273e-01 9.904358e-01 4.974524e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 405 - CB_Lyso_50 CD_Lyso_52 1 7.355612e-03 7.433570e-05 ; 0.464975 1.819618e-01 9.449483e-01 2.746230e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 406 - CB_Lyso_50 NE_Lyso_52 1 6.493614e-03 4.480424e-05 ; 0.436320 2.352848e-01 7.452399e-01 7.679110e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 392 407 - CB_Lyso_50 CZ_Lyso_52 1 9.665672e-03 1.210841e-04 ; 0.481921 1.928933e-01 3.681417e-01 8.650215e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 392 408 - CB_Lyso_50 NH1_Lyso_52 1 3.802937e-03 3.922471e-05 ; 0.466559 9.217615e-02 4.458625e-02 7.426280e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 392 409 - CB_Lyso_50 NH2_Lyso_52 1 3.802937e-03 3.922471e-05 ; 0.466559 9.217615e-02 4.458625e-02 7.426280e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 392 410 - CB_Lyso_50 C_Lyso_52 1 5.797277e-03 7.500628e-05 ; 0.484521 1.120187e-01 3.787186e-01 4.288607e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 392 411 - CB_Lyso_50 O_Lyso_52 1 2.772911e-03 1.522969e-05 ; 0.420042 1.262178e-01 6.380036e-01 5.481644e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 392 412 - CB_Lyso_50 CA_Lyso_53 1 0.000000e+00 5.276646e-05 ; 0.440078 -5.276646e-05 1.721700e-04 2.000141e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 414 - CB_Lyso_50 CA_Lyso_54 1 3.244340e-02 1.009138e-03 ; 0.560795 2.607606e-01 4.597710e-01 2.886772e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 422 - CB_Lyso_50 CB_Lyso_54 1 1.302273e-02 1.685686e-04 ; 0.484558 2.515169e-01 9.908460e-01 7.446290e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 423 - CB_Lyso_50 OG1_Lyso_54 1 1.104613e-03 2.641919e-06 ; 0.365694 1.154625e-01 2.979955e-02 3.155925e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 392 424 - CB_Lyso_50 CG2_Lyso_54 1 1.722332e-03 3.089533e-06 ; 0.348575 2.400384e-01 9.990645e-01 9.385635e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 392 425 - CB_Lyso_50 CA_Lyso_58 1 2.305930e-02 7.700624e-04 ; 0.567475 1.726261e-01 3.859432e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 448 - CB_Lyso_50 CB_Lyso_58 1 3.066648e-02 7.025645e-04 ; 0.532930 3.346429e-01 9.010710e-01 3.413400e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 449 - CB_Lyso_50 CG2_Lyso_58 1 9.564152e-03 6.733291e-05 ; 0.437788 3.396296e-01 9.928234e-01 5.095375e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 392 451 - CB_Lyso_50 CD_Lyso_58 1 1.070943e-02 1.809369e-04 ; 0.506555 1.584695e-01 2.930697e-02 9.924600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 392 452 - CB_Lyso_50 CA_Lyso_62 1 3.400627e-02 9.617516e-04 ; 0.551972 3.006043e-01 4.648387e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 480 - CB_Lyso_50 CB_Lyso_62 1 1.692197e-02 2.113654e-04 ; 0.481686 3.386944e-01 9.749325e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 481 - CB_Lyso_50 CG_Lyso_62 1 1.201005e-02 1.061120e-04 ; 0.454677 3.398327e-01 9.967530e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 482 - CB_Lyso_50 CD_Lyso_62 1 8.951521e-03 5.898234e-05 ; 0.432983 3.396344e-01 9.929164e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 392 483 - CB_Lyso_50 OE1_Lyso_62 1 6.994175e-03 4.038606e-05 ; 0.423561 3.028179e-01 4.852841e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 392 484 - CB_Lyso_50 OE2_Lyso_62 1 6.994175e-03 4.038606e-05 ; 0.423561 3.028179e-01 4.852841e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 392 485 - CB_Lyso_50 C_Lyso_62 1 0.000000e+00 1.356000e-05 ; 0.392966 -1.356000e-05 1.039697e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 392 486 - CB_Lyso_50 O_Lyso_62 1 0.000000e+00 4.533800e-06 ; 0.358678 -4.533800e-06 7.341550e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 392 487 - CB_Lyso_50 CD_Lyso_65 1 1.046891e-02 1.537852e-04 ; 0.494883 1.781673e-01 4.298519e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 506 - CB_Lyso_50 CE_Lyso_65 1 6.671224e-03 5.980302e-05 ; 0.455778 1.860493e-01 5.010519e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 507 - CB_Lyso_50 NZ_Lyso_65 1 4.780840e-03 3.760652e-05 ; 0.445957 1.519446e-01 2.581476e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 392 508 - CB_Lyso_50 CA_Lyso_66 1 0.000000e+00 8.284772e-05 ; 0.456937 -8.284772e-05 2.351325e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 512 - CB_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.187641e-05 ; 0.421977 -3.187641e-05 1.327480e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 392 513 - CB_Lyso_50 CG_Lyso_66 1 2.778867e-02 6.700561e-04 ; 0.537494 2.881140e-01 3.646043e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 392 514 - CB_Lyso_50 CD1_Lyso_66 1 1.270299e-02 1.638503e-04 ; 0.484273 2.462095e-01 1.614126e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 392 515 - CB_Lyso_50 CD2_Lyso_66 1 1.258594e-02 1.713623e-04 ; 0.488658 2.310978e-01 1.203146e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 392 516 - CG1_Lyso_50 O_Lyso_50 1 0.000000e+00 1.025173e-05 ; 0.383913 -1.025173e-05 9.682703e-01 9.791339e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 393 397 - CG1_Lyso_50 N_Lyso_51 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.916398e-01 9.882078e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 398 - CG1_Lyso_50 CA_Lyso_51 1 0.000000e+00 1.978908e-04 ; 0.491325 -1.978908e-04 2.034148e-02 4.590205e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 399 - CG1_Lyso_50 C_Lyso_51 1 0.000000e+00 6.051102e-06 ; 0.367412 -6.051102e-06 1.001562e-03 1.522593e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 393 400 - CG1_Lyso_50 N_Lyso_52 1 0.000000e+00 3.403697e-06 ; 0.350211 -3.403697e-06 2.176865e-03 3.434080e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 402 - CG1_Lyso_50 CA_Lyso_52 1 0.000000e+00 2.370829e-04 ; 0.498779 -2.370829e-04 1.215230e-02 5.317843e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 403 - CG1_Lyso_50 CB_Lyso_52 1 0.000000e+00 1.441065e-04 ; 0.478509 -1.441065e-04 1.386819e-02 3.221581e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 404 - CG1_Lyso_50 CG_Lyso_52 1 6.244896e-03 6.796216e-05 ; 0.470750 1.434575e-01 3.661431e-01 2.249826e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 405 - CG1_Lyso_50 CD_Lyso_52 1 4.035920e-03 5.317469e-05 ; 0.485990 7.658084e-02 6.527628e-02 1.472409e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 406 - CG1_Lyso_50 NE_Lyso_52 1 2.415907e-03 1.439165e-05 ; 0.425767 1.013888e-01 3.783770e-02 5.268590e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 407 - CG1_Lyso_50 CZ_Lyso_52 1 0.000000e+00 1.410477e-05 ; 0.394258 -1.410477e-05 1.481458e-02 6.512045e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 393 408 - CG1_Lyso_50 NH1_Lyso_52 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.337527e-03 5.483115e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 409 - CG1_Lyso_50 NH2_Lyso_52 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.337527e-03 5.483115e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 410 - CG1_Lyso_50 C_Lyso_52 1 0.000000e+00 4.665730e-06 ; 0.359537 -4.665730e-06 6.007800e-04 1.601197e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 393 411 - CG1_Lyso_50 O_Lyso_52 1 0.000000e+00 2.610266e-06 ; 0.342550 -2.610266e-06 1.570020e-03 2.128994e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 393 412 - CG1_Lyso_50 CA_Lyso_54 1 1.289768e-02 3.084594e-04 ; 0.536761 1.348234e-01 1.850457e-02 7.687325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 422 - CG1_Lyso_50 CB_Lyso_54 1 1.290898e-02 1.498935e-04 ; 0.475863 2.779337e-01 9.061750e-01 4.074330e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 423 - CG1_Lyso_50 OG1_Lyso_54 1 1.217719e-03 3.209561e-06 ; 0.371663 1.155018e-01 1.270890e-02 1.146870e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 393 424 - CG1_Lyso_50 CG2_Lyso_54 1 2.209305e-03 4.367355e-06 ; 0.354264 2.794041e-01 9.857435e-01 4.307147e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 393 425 - CG1_Lyso_50 CA_Lyso_58 1 2.469010e-02 5.192029e-04 ; 0.525375 2.935274e-01 4.050773e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 448 - CG1_Lyso_50 CB_Lyso_58 1 1.064793e-02 8.340984e-05 ; 0.445648 3.398235e-01 9.965741e-01 1.454225e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 449 - CG1_Lyso_50 CG1_Lyso_58 1 1.542384e-02 2.178510e-04 ; 0.491656 2.730018e-01 2.717680e-01 5.071500e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 450 - CG1_Lyso_50 CG2_Lyso_58 1 2.366774e-03 4.119456e-06 ; 0.346828 3.399489e-01 9.990066e-01 3.501375e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 393 451 - CG1_Lyso_50 CD_Lyso_58 1 1.007785e-02 8.122862e-05 ; 0.447772 3.125840e-01 5.867740e-01 7.503500e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 393 452 - CG1_Lyso_50 CA_Lyso_62 1 1.593780e-02 1.962418e-04 ; 0.480537 3.235975e-01 7.269093e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 480 - CG1_Lyso_50 CB_Lyso_62 1 5.531993e-03 2.253794e-05 ; 0.399643 3.394603e-01 9.895597e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 481 - CG1_Lyso_50 CG_Lyso_62 1 4.453218e-03 1.466156e-05 ; 0.385701 3.381488e-01 9.646421e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 482 - CG1_Lyso_50 CD_Lyso_62 1 4.286206e-03 1.376254e-05 ; 0.384094 3.337240e-01 8.851144e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 393 483 - CG1_Lyso_50 OE1_Lyso_62 1 2.006688e-03 3.992387e-06 ; 0.354644 2.521546e-01 1.811939e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 393 484 - CG1_Lyso_50 OE2_Lyso_62 1 2.006688e-03 3.992387e-06 ; 0.354644 2.521546e-01 1.811939e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 393 485 - CG1_Lyso_50 C_Lyso_62 1 6.983296e-03 5.790441e-05 ; 0.449892 2.105471e-01 8.068030e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 393 486 - CG1_Lyso_50 O_Lyso_62 1 2.797685e-03 1.166842e-05 ; 0.401207 1.676972e-01 3.506700e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 393 487 - CG1_Lyso_50 N_Lyso_63 1 0.000000e+00 5.796520e-06 ; 0.366098 -5.796520e-06 2.968000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 488 - CG1_Lyso_50 CA_Lyso_63 1 0.000000e+00 3.692295e-05 ; 0.427177 -3.692295e-05 4.651125e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 489 - CG1_Lyso_50 CA_Lyso_65 1 0.000000e+00 4.358865e-05 ; 0.433126 -4.358865e-05 1.164000e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 503 - CG1_Lyso_50 CB_Lyso_65 1 4.027992e-03 5.249208e-05 ; 0.485103 7.727223e-02 6.043077e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 504 - CG1_Lyso_50 CG_Lyso_65 1 4.152014e-03 5.602238e-05 ; 0.487922 7.693006e-02 6.003002e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 505 - CG1_Lyso_50 CD_Lyso_65 1 7.902734e-03 9.212243e-05 ; 0.476173 1.694843e-01 3.630704e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 506 - CG1_Lyso_50 CE_Lyso_65 1 5.537886e-03 4.874375e-05 ; 0.454390 1.572929e-01 2.864403e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 507 - CG1_Lyso_50 N_Lyso_66 1 0.000000e+00 6.289931e-06 ; 0.368599 -6.289931e-06 1.222000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 393 511 - CG1_Lyso_50 CB_Lyso_66 1 9.350348e-03 1.229342e-04 ; 0.485819 1.777963e-01 4.267622e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 393 513 - CG1_Lyso_50 CG_Lyso_66 1 1.114488e-02 9.370042e-05 ; 0.450932 3.313977e-01 8.459668e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 393 514 - CG1_Lyso_50 CD1_Lyso_66 1 6.528760e-03 3.236843e-05 ; 0.412935 3.292151e-01 8.108144e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 393 515 - CG1_Lyso_50 CD2_Lyso_66 1 8.588118e-03 5.816729e-05 ; 0.434974 3.169985e-01 6.393693e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 393 516 - CG2_Lyso_50 O_Lyso_50 1 0.000000e+00 1.707977e-06 ; 0.330654 -1.707977e-06 9.999947e-01 9.407100e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 394 397 - CG2_Lyso_50 N_Lyso_51 1 0.000000e+00 9.266791e-06 ; 0.380695 -9.266791e-06 9.982110e-01 9.825606e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 398 - CG2_Lyso_50 CA_Lyso_51 1 0.000000e+00 1.938330e-05 ; 0.404842 -1.938330e-05 9.937572e-01 6.944900e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 399 - CG2_Lyso_50 C_Lyso_51 1 0.000000e+00 1.021826e-05 ; 0.383809 -1.021826e-05 7.259904e-01 3.073510e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 394 400 - CG2_Lyso_50 O_Lyso_51 1 0.000000e+00 3.259362e-06 ; 0.348948 -3.259362e-06 3.813792e-03 2.400506e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 394 401 - CG2_Lyso_50 N_Lyso_52 1 1.299768e-03 3.735986e-06 ; 0.377071 1.130489e-01 8.460138e-01 9.390249e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 402 - CG2_Lyso_50 CA_Lyso_52 1 3.709125e-03 3.226620e-05 ; 0.453502 1.065946e-01 9.713628e-01 1.222328e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 403 - CG2_Lyso_50 CB_Lyso_52 1 1.827791e-03 6.355985e-06 ; 0.389233 1.314045e-01 9.736887e-01 7.563209e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 404 - CG2_Lyso_50 CG_Lyso_52 1 9.715450e-04 1.559932e-06 ; 0.342195 1.512726e-01 9.954478e-01 5.254338e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 405 - CG2_Lyso_50 CD_Lyso_52 1 1.555062e-03 3.403300e-06 ; 0.360323 1.776377e-01 9.932835e-01 3.139925e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 406 - CG2_Lyso_50 NE_Lyso_52 1 1.232445e-03 1.625070e-06 ; 0.331144 2.336702e-01 9.885941e-01 1.051158e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 407 - CG2_Lyso_50 CZ_Lyso_52 1 4.098774e-03 1.829182e-05 ; 0.405758 2.296102e-01 8.851334e-01 1.018463e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 394 408 - CG2_Lyso_50 NH1_Lyso_52 1 2.983821e-03 1.263462e-05 ; 0.402221 1.761664e-01 2.793190e-01 9.085965e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 409 - CG2_Lyso_50 NH2_Lyso_52 1 2.983821e-03 1.263462e-05 ; 0.402221 1.761664e-01 2.793190e-01 9.085965e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 410 - CG2_Lyso_50 C_Lyso_52 1 0.000000e+00 1.824622e-05 ; 0.402808 -1.824622e-05 8.184324e-02 4.846967e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 394 411 - CG2_Lyso_50 O_Lyso_52 1 0.000000e+00 1.322423e-05 ; 0.392146 -1.322423e-05 1.013725e-01 5.191613e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 394 412 - CG2_Lyso_50 CA_Lyso_53 1 0.000000e+00 2.240653e-05 ; 0.409762 -2.240653e-05 2.377800e-04 2.688588e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 414 - CG2_Lyso_50 N_Lyso_54 1 0.000000e+00 8.217446e-06 ; 0.376902 -8.217446e-06 2.500000e-09 4.629800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 421 - CG2_Lyso_50 CA_Lyso_54 1 1.084517e-02 2.064030e-04 ; 0.516710 1.424613e-01 7.155350e-02 4.482727e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 422 - CG2_Lyso_50 CB_Lyso_54 1 1.132364e-02 1.394650e-04 ; 0.480559 2.298513e-01 7.782038e-01 8.912382e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 423 - CG2_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.142999e-06 ; 0.336965 -2.142999e-06 4.086947e-03 5.043627e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 394 424 - CG2_Lyso_50 CG2_Lyso_54 1 1.460356e-03 2.272076e-06 ; 0.340403 2.346577e-01 9.949617e-01 1.037808e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 394 425 - CG2_Lyso_50 CA_Lyso_58 1 1.574593e-02 2.901510e-04 ; 0.513936 2.136252e-01 8.565679e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 448 - CG2_Lyso_50 CB_Lyso_58 1 1.685211e-02 2.252683e-04 ; 0.487163 3.151725e-01 6.170655e-01 4.117350e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 449 - CG2_Lyso_50 CG1_Lyso_58 1 0.000000e+00 1.228250e-05 ; 0.389739 -1.228250e-05 8.681450e-04 2.501650e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 450 - CG2_Lyso_50 CG2_Lyso_58 1 6.155198e-03 2.863941e-05 ; 0.408589 3.307196e-01 8.348859e-01 2.501800e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 394 451 - CG2_Lyso_50 CA_Lyso_62 1 1.827328e-02 2.643441e-04 ; 0.493619 3.157936e-01 6.245633e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 480 - CG2_Lyso_50 CB_Lyso_62 1 5.678516e-03 2.378319e-05 ; 0.401488 3.389532e-01 9.798502e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 481 - CG2_Lyso_50 CG_Lyso_62 1 2.453552e-03 4.430303e-06 ; 0.348958 3.397011e-01 9.942053e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 482 - CG2_Lyso_50 CD_Lyso_62 1 1.260829e-03 1.169879e-06 ; 0.312306 3.397125e-01 9.944258e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 394 483 - CG2_Lyso_50 OE1_Lyso_62 1 9.229840e-04 6.323267e-07 ; 0.296910 3.368114e-01 9.398802e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 394 484 - CG2_Lyso_50 OE2_Lyso_62 1 9.229840e-04 6.323267e-07 ; 0.296910 3.368114e-01 9.398802e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 394 485 - CG2_Lyso_50 CA_Lyso_63 1 0.000000e+00 3.527221e-05 ; 0.425552 -3.527221e-05 5.414000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 489 - CG2_Lyso_50 CA_Lyso_65 1 0.000000e+00 2.507398e-05 ; 0.413620 -2.507398e-05 9.270075e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 394 503 - CG2_Lyso_50 CD_Lyso_65 1 3.436966e-03 2.084969e-05 ; 0.427059 1.416416e-01 2.112802e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 506 - CG2_Lyso_50 CE_Lyso_65 1 2.977646e-03 1.391274e-05 ; 0.408874 1.593212e-01 2.979637e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 394 507 - CG2_Lyso_50 NZ_Lyso_65 1 2.112727e-03 8.253911e-06 ; 0.396859 1.351970e-01 1.863948e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 394 508 - CG2_Lyso_50 C_Lyso_65 1 0.000000e+00 6.627772e-06 ; 0.370209 -6.627772e-06 9.405000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 394 509 - CG2_Lyso_50 N_Lyso_66 1 0.000000e+00 3.251275e-06 ; 0.348876 -3.251275e-06 3.949575e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 394 511 - CD_Lyso_50 C_Lyso_50 1 0.000000e+00 8.691750e-06 ; 0.378668 -8.691750e-06 9.984952e-01 9.547158e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 396 - CD_Lyso_50 O_Lyso_50 1 0.000000e+00 5.159248e-06 ; 0.362562 -5.159248e-06 2.945353e-01 2.390047e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 395 397 - CD_Lyso_50 N_Lyso_51 1 0.000000e+00 4.511042e-06 ; 0.358528 -4.511042e-06 3.810005e-03 2.486156e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 398 - CD_Lyso_50 CA_Lyso_51 1 0.000000e+00 9.036671e-06 ; 0.379898 -9.036671e-06 1.641510e-03 7.177185e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 399 - CD_Lyso_50 C_Lyso_51 1 0.000000e+00 2.522619e-06 ; 0.341576 -2.522619e-06 1.148297e-03 2.080619e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 400 - CD_Lyso_50 N_Lyso_52 1 0.000000e+00 1.512683e-06 ; 0.327325 -1.512683e-06 1.763350e-03 1.151393e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 402 - CD_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.323220e-05 ; 0.392165 -1.323220e-05 2.720320e-03 2.735425e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 403 - CD_Lyso_50 CB_Lyso_52 1 0.000000e+00 8.513883e-06 ; 0.378016 -8.513883e-06 2.764597e-03 2.273833e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 404 - CD_Lyso_50 CG_Lyso_52 1 0.000000e+00 8.515921e-06 ; 0.378024 -8.515921e-06 4.162977e-03 1.739432e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 405 - CD_Lyso_50 CD_Lyso_52 1 0.000000e+00 5.544099e-06 ; 0.364742 -5.544099e-06 3.970645e-03 1.503369e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 406 - CD_Lyso_50 NE_Lyso_52 1 0.000000e+00 1.567430e-06 ; 0.328296 -1.567430e-06 4.046203e-03 6.179937e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 407 - CD_Lyso_50 CZ_Lyso_52 1 0.000000e+00 2.075076e-06 ; 0.336062 -2.075076e-06 3.688790e-03 9.069765e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 408 - CD_Lyso_50 NH1_Lyso_52 1 0.000000e+00 4.066880e-06 ; 0.355444 -4.066880e-06 2.166315e-03 9.573895e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 409 - CD_Lyso_50 NH2_Lyso_52 1 0.000000e+00 4.066880e-06 ; 0.355444 -4.066880e-06 2.166315e-03 9.573895e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 410 - CD_Lyso_50 C_Lyso_52 1 0.000000e+00 2.407145e-06 ; 0.340245 -2.407145e-06 1.153682e-03 9.079192e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 411 - CD_Lyso_50 O_Lyso_52 1 0.000000e+00 2.720459e-06 ; 0.343732 -2.720459e-06 1.480740e-03 1.709806e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 395 412 - CD_Lyso_50 CB_Lyso_54 1 0.000000e+00 1.683893e-05 ; 0.400122 -1.683893e-05 9.032125e-03 6.450900e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 423 - CD_Lyso_50 OG1_Lyso_54 1 0.000000e+00 3.194631e-06 ; 0.348365 -3.194631e-06 9.624750e-05 3.377482e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 395 424 - CD_Lyso_50 CG2_Lyso_54 1 2.962378e-03 1.095272e-05 ; 0.393230 2.003084e-01 3.593824e-01 7.310512e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 395 425 - CD_Lyso_50 CA_Lyso_58 1 1.550470e-02 2.756261e-04 ; 0.510869 2.180451e-01 9.334438e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 448 - CD_Lyso_50 CB_Lyso_58 1 1.011236e-02 7.580082e-05 ; 0.442388 3.372649e-01 9.482045e-01 3.170250e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 449 - CD_Lyso_50 CG1_Lyso_58 1 1.220192e-02 1.326392e-04 ; 0.470660 2.806237e-01 3.151855e-01 7.500575e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 450 - CD_Lyso_50 CG2_Lyso_58 1 3.123069e-03 7.215813e-06 ; 0.363594 3.379232e-01 9.604199e-01 1.921025e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 395 451 - CD_Lyso_50 CD_Lyso_58 1 5.816778e-03 2.607842e-05 ; 0.406069 3.243573e-01 7.421591e-01 1.352982e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 395 452 - CD_Lyso_50 N_Lyso_62 1 0.000000e+00 3.948126e-06 ; 0.354568 -3.948126e-06 7.363500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 479 - CD_Lyso_50 CA_Lyso_62 1 6.201590e-03 2.831294e-05 ; 0.407299 3.395949e-01 9.921531e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 480 - CD_Lyso_50 CB_Lyso_62 1 2.838572e-03 5.925466e-06 ; 0.357495 3.399517e-01 9.990615e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 481 - CD_Lyso_50 CG_Lyso_62 1 4.079439e-03 1.225469e-05 ; 0.379854 3.394989e-01 9.903029e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 482 - CD_Lyso_50 CD_Lyso_62 1 4.211437e-03 1.350290e-05 ; 0.384001 3.283776e-01 7.977159e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 483 - CD_Lyso_50 OE1_Lyso_62 1 1.215212e-03 1.856258e-06 ; 0.339363 1.988866e-01 6.431238e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 395 484 - CD_Lyso_50 OE2_Lyso_62 1 1.215212e-03 1.856258e-06 ; 0.339363 1.988866e-01 6.431238e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 395 485 - CD_Lyso_50 C_Lyso_62 1 5.440166e-03 2.229787e-05 ; 0.400045 3.318188e-01 8.529224e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 395 486 - CD_Lyso_50 O_Lyso_62 1 2.109576e-03 3.421128e-06 ; 0.342764 3.252080e-01 7.500344e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 395 487 - CD_Lyso_50 N_Lyso_63 1 3.318925e-03 2.154670e-05 ; 0.431914 1.278068e-01 1.614448e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 488 - CD_Lyso_50 CA_Lyso_63 1 1.665817e-02 2.956792e-04 ; 0.510739 2.346247e-01 1.288557e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 489 - CD_Lyso_50 CA_Lyso_65 1 1.198716e-02 1.909815e-04 ; 0.501625 1.880968e-01 5.214036e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 503 - CD_Lyso_50 CB_Lyso_65 1 6.409212e-03 3.994284e-05 ; 0.428982 2.571049e-01 1.995027e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 504 - CD_Lyso_50 CG_Lyso_65 1 5.080564e-03 2.696165e-05 ; 0.417644 2.393412e-01 1.412324e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 505 - CD_Lyso_50 CD_Lyso_65 1 3.492687e-03 1.194196e-05 ; 0.388138 2.553781e-01 1.929152e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 506 - CD_Lyso_50 CE_Lyso_65 1 2.448080e-03 6.590915e-06 ; 0.372981 2.273241e-01 1.118019e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 507 - CD_Lyso_50 NZ_Lyso_65 1 2.916417e-03 1.219606e-05 ; 0.401386 1.743490e-01 3.990925e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 395 508 - CD_Lyso_50 O_Lyso_65 1 0.000000e+00 2.529396e-06 ; 0.341653 -2.529396e-06 1.482750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 395 510 - CD_Lyso_50 N_Lyso_66 1 3.413894e-03 1.978565e-05 ; 0.423822 1.472616e-01 2.356787e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 395 511 - CD_Lyso_50 CA_Lyso_66 1 1.667050e-02 2.442930e-04 ; 0.494683 2.843978e-01 3.391859e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 512 - CD_Lyso_50 CB_Lyso_66 1 7.334166e-03 4.200198e-05 ; 0.422980 3.201634e-01 6.799541e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 395 513 - CD_Lyso_50 CG_Lyso_66 1 2.834532e-03 5.915970e-06 ; 0.357485 3.395288e-01 9.908789e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 395 514 - CD_Lyso_50 CD1_Lyso_66 1 2.204728e-03 3.588951e-06 ; 0.342980 3.385964e-01 9.730762e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 395 515 - CD_Lyso_50 CD2_Lyso_66 1 2.982808e-03 6.569136e-06 ; 0.360701 3.385965e-01 9.730774e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 395 516 - CD_Lyso_50 OE1_Lyso_69 1 0.000000e+00 3.014202e-06 ; 0.346682 -3.014202e-06 1.760000e-06 2.372325e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 395 543 - CD_Lyso_50 NE2_Lyso_69 1 0.000000e+00 5.699879e-06 ; 0.365585 -5.699879e-06 3.431475e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 395 544 - C_Lyso_50 O_Lyso_51 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.634742e-01 8.836259e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 396 401 - C_Lyso_50 N_Lyso_52 1 0.000000e+00 2.106554e-06 ; 0.336484 -2.106554e-06 9.999991e-01 9.296194e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 396 402 - C_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.197113e-05 ; 0.388906 -1.197113e-05 9.998878e-01 6.246577e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 396 403 - C_Lyso_50 CB_Lyso_52 1 2.575237e-03 2.071214e-05 ; 0.447612 8.004780e-02 5.545433e-01 1.169311e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 404 - C_Lyso_50 CG_Lyso_52 1 3.090693e-03 1.984549e-05 ; 0.431123 1.203344e-01 7.546846e-01 7.270075e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 405 - C_Lyso_50 CD_Lyso_52 1 3.669186e-03 3.511037e-05 ; 0.460763 9.586146e-02 4.445124e-02 6.891785e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 406 - C_Lyso_50 C_Lyso_52 1 0.000000e+00 1.184328e-06 ; 0.320718 -1.184328e-06 2.542597e-03 3.568449e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 396 411 - C_Lyso_50 O_Lyso_52 1 0.000000e+00 4.974320e-06 ; 0.361461 -4.974320e-06 5.339022e-03 2.972817e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 396 412 - C_Lyso_50 OG1_Lyso_54 1 0.000000e+00 1.847724e-06 ; 0.332828 -1.847724e-06 3.027750e-05 1.801642e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 396 424 - C_Lyso_50 CG2_Lyso_54 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 7.965105e-03 2.958585e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 396 425 - C_Lyso_50 CG_Lyso_62 1 0.000000e+00 1.016406e-05 ; 0.383639 -1.016406e-05 2.468500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 482 - C_Lyso_50 CG_Lyso_65 1 0.000000e+00 1.027438e-05 ; 0.383984 -1.027438e-05 2.200000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 505 - C_Lyso_50 CD_Lyso_65 1 3.048965e-03 2.051649e-05 ; 0.434502 1.132770e-01 1.217081e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 506 - C_Lyso_50 CE_Lyso_65 1 2.519450e-03 9.609497e-06 ; 0.395275 1.651394e-01 3.336555e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 396 507 - C_Lyso_50 NZ_Lyso_65 1 1.079511e-03 1.772337e-06 ; 0.343468 1.643797e-01 3.287625e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 396 508 - O_Lyso_50 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 397 - O_Lyso_50 C_Lyso_51 1 0.000000e+00 1.803354e-06 ; 0.332154 -1.803354e-06 1.000000e+00 9.972612e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 397 400 - O_Lyso_50 O_Lyso_51 1 0.000000e+00 2.291562e-05 ; 0.410529 -2.291562e-05 9.727572e-01 9.598895e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 397 401 - O_Lyso_50 N_Lyso_52 1 0.000000e+00 1.328512e-06 ; 0.323803 -1.328512e-06 7.358158e-01 4.306442e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 397 402 - O_Lyso_50 CA_Lyso_52 1 0.000000e+00 6.768478e-06 ; 0.370858 -6.768478e-06 2.799891e-01 2.428214e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 397 403 - O_Lyso_50 CB_Lyso_52 1 0.000000e+00 2.533454e-06 ; 0.341698 -2.533454e-06 1.070806e-01 4.581770e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 404 - O_Lyso_50 CG_Lyso_52 1 0.000000e+00 3.868310e-06 ; 0.353965 -3.868310e-06 1.784116e-01 5.169991e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 405 - O_Lyso_50 CD_Lyso_52 1 0.000000e+00 3.170898e-06 ; 0.348149 -3.170898e-06 3.747827e-02 1.335540e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 406 - O_Lyso_50 NE_Lyso_52 1 0.000000e+00 6.980821e-07 ; 0.306897 -6.980821e-07 1.457425e-04 2.942170e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 397 407 - O_Lyso_50 O_Lyso_52 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.417202e-03 1.221714e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 397 412 - O_Lyso_50 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 417 - O_Lyso_50 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 420 - O_Lyso_50 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 427 - O_Lyso_50 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 432 - O_Lyso_50 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 435 - O_Lyso_50 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 439 - O_Lyso_50 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 446 - O_Lyso_50 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 454 - O_Lyso_50 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 461 - O_Lyso_50 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 470 - O_Lyso_50 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 475 - O_Lyso_50 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 476 - O_Lyso_50 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 478 - O_Lyso_50 CG_Lyso_62 1 0.000000e+00 2.315110e-06 ; 0.339142 -2.315110e-06 5.036400e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 482 - O_Lyso_50 CD_Lyso_62 1 0.000000e+00 1.673601e-06 ; 0.330094 -1.673601e-06 1.545000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 397 483 - O_Lyso_50 OE1_Lyso_62 1 3.119034e-03 1.457507e-05 ; 0.408882 1.668666e-01 3.450523e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 397 484 - O_Lyso_50 OE2_Lyso_62 1 3.119034e-03 1.457507e-05 ; 0.408882 1.668666e-01 3.450523e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 397 485 - O_Lyso_50 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 487 - O_Lyso_50 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 492 - O_Lyso_50 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 498 - O_Lyso_50 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 499 - O_Lyso_50 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 501 - O_Lyso_50 CG_Lyso_65 1 0.000000e+00 2.943809e-06 ; 0.346000 -2.943809e-06 6.405250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 505 - O_Lyso_50 CD_Lyso_65 1 1.175729e-03 2.727790e-06 ; 0.363846 1.266904e-01 1.579778e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 506 - O_Lyso_50 CE_Lyso_65 1 7.176127e-04 7.429831e-07 ; 0.318064 1.732772e-01 3.908607e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 397 507 - O_Lyso_50 NZ_Lyso_65 1 1.922284e-04 4.808482e-08 ; 0.251014 1.921175e-01 5.638051e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 397 508 - O_Lyso_50 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 510 - O_Lyso_50 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 518 - O_Lyso_50 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 529 - O_Lyso_50 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 534 - O_Lyso_50 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 537 - O_Lyso_50 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 543 - O_Lyso_50 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 546 - O_Lyso_50 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 551 - O_Lyso_50 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 552 - O_Lyso_50 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 554 - O_Lyso_50 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 561 - O_Lyso_50 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 566 - O_Lyso_50 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 567 - O_Lyso_50 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 569 - O_Lyso_50 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 574 - O_Lyso_50 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 579 - O_Lyso_50 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 586 - O_Lyso_50 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 597 - O_Lyso_50 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 601 - O_Lyso_50 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 609 - O_Lyso_50 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 617 - O_Lyso_50 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 628 - O_Lyso_50 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 633 - O_Lyso_50 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 636 - O_Lyso_50 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 641 - O_Lyso_50 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 650 - O_Lyso_50 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 658 - O_Lyso_50 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 667 - O_Lyso_50 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 674 - O_Lyso_50 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 681 - O_Lyso_50 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 693 - O_Lyso_50 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 698 - O_Lyso_50 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 699 - O_Lyso_50 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 701 - O_Lyso_50 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 707 - O_Lyso_50 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 715 - O_Lyso_50 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 720 - O_Lyso_50 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 721 - O_Lyso_50 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 723 - O_Lyso_50 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 728 - O_Lyso_50 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 735 - O_Lyso_50 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 746 - O_Lyso_50 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 757 - O_Lyso_50 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 762 - O_Lyso_50 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 767 - O_Lyso_50 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 772 - O_Lyso_50 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 780 - O_Lyso_50 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 785 - O_Lyso_50 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 788 - O_Lyso_50 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 796 - O_Lyso_50 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 803 - O_Lyso_50 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 814 - O_Lyso_50 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 820 - O_Lyso_50 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 823 - O_Lyso_50 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 831 - O_Lyso_50 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 835 - O_Lyso_50 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 841 - O_Lyso_50 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 842 - O_Lyso_50 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 844 - O_Lyso_50 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 851 - O_Lyso_50 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 855 - O_Lyso_50 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 862 - O_Lyso_50 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 867 - O_Lyso_50 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 871 - O_Lyso_50 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 882 - O_Lyso_50 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 889 - O_Lyso_50 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 894 - O_Lyso_50 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 897 - O_Lyso_50 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 903 - O_Lyso_50 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 911 - O_Lyso_50 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 922 - O_Lyso_50 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 930 - O_Lyso_50 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 938 - O_Lyso_50 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 944 - O_Lyso_50 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 947 - O_Lyso_50 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 953 - O_Lyso_50 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 956 - O_Lyso_50 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 965 - O_Lyso_50 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 976 - O_Lyso_50 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 990 - O_Lyso_50 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 995 - O_Lyso_50 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 996 - O_Lyso_50 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 998 - O_Lyso_50 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1004 - O_Lyso_50 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1005 - O_Lyso_50 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1007 - O_Lyso_50 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1012 - O_Lyso_50 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1017 - O_Lyso_50 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1024 - O_Lyso_50 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1029 - O_Lyso_50 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1032 - O_Lyso_50 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1040 - O_Lyso_50 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1045 - O_Lyso_50 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1054 - O_Lyso_50 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1060 - O_Lyso_50 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1071 - O_Lyso_50 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1085 - O_Lyso_50 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1097 - O_Lyso_50 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1102 - O_Lyso_50 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1105 - O_Lyso_50 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1111 - O_Lyso_50 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1114 - O_Lyso_50 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1121 - O_Lyso_50 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1128 - O_Lyso_50 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1133 - O_Lyso_50 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1136 - O_Lyso_50 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1147 - O_Lyso_50 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1152 - O_Lyso_50 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1161 - O_Lyso_50 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1172 - O_Lyso_50 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1179 - O_Lyso_50 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1187 - O_Lyso_50 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1194 - O_Lyso_50 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1201 - O_Lyso_50 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1206 - O_Lyso_50 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1217 - O_Lyso_50 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1224 - O_Lyso_50 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1228 - O_Lyso_50 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1235 - O_Lyso_50 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1249 - O_Lyso_50 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1254 - O_Lyso_50 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1255 - O_Lyso_50 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1257 - O_Lyso_50 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1262 - O_Lyso_50 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 397 1274 - O_Lyso_50 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1283 - O_Lyso_50 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 397 1284 - N_Lyso_51 CA_Lyso_52 1 0.000000e+00 4.629547e-06 ; 0.359304 -4.629547e-06 1.000000e+00 9.998031e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 398 403 - N_Lyso_51 CB_Lyso_52 1 0.000000e+00 4.492721e-06 ; 0.358406 -4.492721e-06 7.824826e-01 2.143340e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 398 404 - N_Lyso_51 CG_Lyso_52 1 2.211986e-03 1.372068e-05 ; 0.428646 8.915156e-02 5.371318e-01 9.488422e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 398 405 - N_Lyso_51 CD_Lyso_52 1 0.000000e+00 5.638475e-06 ; 0.365256 -5.638475e-06 7.069750e-05 2.410942e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 398 406 - N_Lyso_51 C_Lyso_52 1 0.000000e+00 1.487069e-06 ; 0.326859 -1.487069e-06 8.074842e-02 4.667546e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 398 411 - N_Lyso_51 O_Lyso_52 1 5.820917e-04 1.153982e-06 ; 0.354433 7.340470e-02 7.742801e-02 1.857778e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 398 412 - N_Lyso_51 CG2_Lyso_54 1 0.000000e+00 3.860195e-06 ; 0.353903 -3.860195e-06 2.909100e-04 4.298540e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 398 425 - N_Lyso_51 CE_Lyso_65 1 0.000000e+00 4.399100e-06 ; 0.357778 -4.399100e-06 3.664025e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 398 507 - CA_Lyso_51 CB_Lyso_52 1 0.000000e+00 1.321017e-05 ; 0.392111 -1.321017e-05 9.999962e-01 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 399 404 - CA_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.785201e-05 ; 0.417258 -2.785201e-05 9.681058e-01 6.733339e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 399 405 - CA_Lyso_51 CD_Lyso_52 1 0.000000e+00 1.143399e-04 ; 0.469371 -1.143399e-04 3.279328e-02 1.331608e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 399 406 - CA_Lyso_51 C_Lyso_52 1 0.000000e+00 1.065919e-05 ; 0.385162 -1.065919e-05 1.000000e+00 9.999756e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 399 411 - CA_Lyso_51 O_Lyso_52 1 0.000000e+00 3.240392e-06 ; 0.348779 -3.240392e-06 5.357019e-01 4.219720e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 399 412 - CA_Lyso_51 N_Lyso_53 1 0.000000e+00 4.889541e-06 ; 0.360943 -4.889541e-06 1.347275e-04 2.742933e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 399 413 - CA_Lyso_51 CA_Lyso_53 1 0.000000e+00 3.983574e-05 ; 0.429889 -3.983574e-05 1.020875e-04 2.259888e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 399 414 - CA_Lyso_51 CE_Lyso_65 1 0.000000e+00 1.850104e-05 ; 0.403273 -1.850104e-05 3.624100e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 399 507 - C_Lyso_51 CG_Lyso_52 1 0.000000e+00 1.302244e-05 ; 0.391644 -1.302244e-05 9.999989e-01 9.996732e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 400 405 - C_Lyso_51 CD_Lyso_52 1 0.000000e+00 3.512384e-05 ; 0.425403 -3.512384e-05 6.791533e-01 4.702782e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 400 406 - C_Lyso_51 O_Lyso_52 1 0.000000e+00 1.850610e-06 ; 0.332871 -1.850610e-06 1.000000e+00 8.846910e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 400 412 - C_Lyso_51 N_Lyso_53 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.963414e-01 9.388739e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 400 413 - C_Lyso_51 CA_Lyso_53 1 0.000000e+00 1.495838e-04 ; 0.479999 -1.495838e-04 3.347535e-02 7.315679e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 400 414 - C_Lyso_51 OD1_Lyso_53 1 0.000000e+00 1.379989e-06 ; 0.324830 -1.379989e-06 5.572500e-06 4.556985e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 400 417 - O_Lyso_51 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 401 - O_Lyso_51 CB_Lyso_52 1 0.000000e+00 2.602595e-06 ; 0.342466 -2.602595e-06 9.999960e-01 1.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 401 404 - O_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.164391e-05 ; 0.408581 -2.164391e-05 8.652373e-01 6.982029e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 401 405 - O_Lyso_51 CD_Lyso_52 1 0.000000e+00 3.627464e-05 ; 0.426547 -3.627464e-05 2.613799e-02 1.887578e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 401 406 - O_Lyso_51 C_Lyso_52 1 0.000000e+00 2.907192e-06 ; 0.345639 -2.907192e-06 9.778119e-01 9.787439e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 401 411 - O_Lyso_51 O_Lyso_52 1 0.000000e+00 1.266168e-05 ; 0.390728 -1.266168e-05 9.252720e-01 8.501680e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 401 412 - O_Lyso_51 N_Lyso_53 1 0.000000e+00 8.488344e-06 ; 0.377922 -8.488344e-06 3.129948e-02 5.543802e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 401 413 - O_Lyso_51 CA_Lyso_53 1 0.000000e+00 5.747794e-05 ; 0.443226 -5.747794e-05 1.044330e-02 3.917530e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 401 414 - O_Lyso_51 CG_Lyso_53 1 0.000000e+00 1.173970e-06 ; 0.320483 -1.173970e-06 2.416250e-05 7.282611e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 401 416 - O_Lyso_51 OD1_Lyso_53 1 0.000000e+00 8.530679e-06 ; 0.378078 -8.530679e-06 4.338280e-03 2.031097e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 401 417 - O_Lyso_51 ND2_Lyso_53 1 0.000000e+00 3.485213e-06 ; 0.350902 -3.485213e-06 1.813500e-05 7.524764e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 401 418 - O_Lyso_51 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 420 - O_Lyso_51 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 427 - O_Lyso_51 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 432 - O_Lyso_51 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 435 - O_Lyso_51 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 439 - O_Lyso_51 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 446 - O_Lyso_51 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 454 - O_Lyso_51 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 461 - O_Lyso_51 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 470 - O_Lyso_51 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 475 - O_Lyso_51 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 476 - O_Lyso_51 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 478 - O_Lyso_51 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 484 - O_Lyso_51 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 485 - O_Lyso_51 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 487 - O_Lyso_51 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 492 - O_Lyso_51 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 498 - O_Lyso_51 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 499 - O_Lyso_51 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 501 - O_Lyso_51 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 510 - O_Lyso_51 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 518 - O_Lyso_51 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 529 - O_Lyso_51 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 534 - O_Lyso_51 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 537 - O_Lyso_51 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 543 - O_Lyso_51 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 546 - O_Lyso_51 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 551 - O_Lyso_51 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 552 - O_Lyso_51 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 554 - O_Lyso_51 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 561 - O_Lyso_51 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 566 - O_Lyso_51 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 567 - O_Lyso_51 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 569 - O_Lyso_51 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 574 - O_Lyso_51 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 579 - O_Lyso_51 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 586 - O_Lyso_51 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 597 - O_Lyso_51 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 601 - O_Lyso_51 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 609 - O_Lyso_51 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 617 - O_Lyso_51 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 628 - O_Lyso_51 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 633 - O_Lyso_51 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 636 - O_Lyso_51 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 641 - O_Lyso_51 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 650 - O_Lyso_51 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 658 - O_Lyso_51 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 667 - O_Lyso_51 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 674 - O_Lyso_51 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 681 - O_Lyso_51 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 693 - O_Lyso_51 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 698 - O_Lyso_51 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 699 - O_Lyso_51 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 701 - O_Lyso_51 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 707 - O_Lyso_51 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 715 - O_Lyso_51 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 720 - O_Lyso_51 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 721 - O_Lyso_51 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 723 - O_Lyso_51 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 728 - O_Lyso_51 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 735 - O_Lyso_51 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 746 - O_Lyso_51 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 757 - O_Lyso_51 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 762 - O_Lyso_51 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 767 - O_Lyso_51 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 772 - O_Lyso_51 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 780 - O_Lyso_51 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 785 - O_Lyso_51 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 788 - O_Lyso_51 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 796 - O_Lyso_51 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 803 - O_Lyso_51 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 814 - O_Lyso_51 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 820 - O_Lyso_51 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 823 - O_Lyso_51 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 831 - O_Lyso_51 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 835 - O_Lyso_51 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 841 - O_Lyso_51 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 842 - O_Lyso_51 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 844 - O_Lyso_51 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 851 - O_Lyso_51 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 855 - O_Lyso_51 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 862 - O_Lyso_51 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 867 - O_Lyso_51 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 871 - O_Lyso_51 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 882 - O_Lyso_51 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 889 - O_Lyso_51 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 894 - O_Lyso_51 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 897 - O_Lyso_51 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 903 - O_Lyso_51 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 911 - O_Lyso_51 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 922 - O_Lyso_51 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 930 - O_Lyso_51 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 938 - O_Lyso_51 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 944 - O_Lyso_51 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 947 - O_Lyso_51 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 953 - O_Lyso_51 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 956 - O_Lyso_51 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 965 - O_Lyso_51 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 976 - O_Lyso_51 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 990 - O_Lyso_51 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 995 - O_Lyso_51 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 996 - O_Lyso_51 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 998 - O_Lyso_51 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1004 - O_Lyso_51 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1005 - O_Lyso_51 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1007 - O_Lyso_51 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1012 - O_Lyso_51 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1017 - O_Lyso_51 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1024 - O_Lyso_51 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1029 - O_Lyso_51 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1032 - O_Lyso_51 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1040 - O_Lyso_51 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1045 - O_Lyso_51 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1054 - O_Lyso_51 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1060 - O_Lyso_51 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1071 - O_Lyso_51 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1085 - O_Lyso_51 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1097 - O_Lyso_51 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1102 - O_Lyso_51 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1105 - O_Lyso_51 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1111 - O_Lyso_51 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1114 - O_Lyso_51 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1121 - O_Lyso_51 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1128 - O_Lyso_51 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1133 - O_Lyso_51 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1136 - O_Lyso_51 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1147 - O_Lyso_51 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1152 - O_Lyso_51 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1161 - O_Lyso_51 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1172 - O_Lyso_51 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1179 - O_Lyso_51 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1187 - O_Lyso_51 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1194 - O_Lyso_51 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1201 - O_Lyso_51 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1206 - O_Lyso_51 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1217 - O_Lyso_51 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1224 - O_Lyso_51 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1228 - O_Lyso_51 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1235 - O_Lyso_51 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1249 - O_Lyso_51 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1254 - O_Lyso_51 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1255 - O_Lyso_51 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1257 - O_Lyso_51 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1262 - O_Lyso_51 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 401 1274 - O_Lyso_51 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1283 - O_Lyso_51 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 401 1284 - N_Lyso_52 CD_Lyso_52 1 0.000000e+00 2.892643e-05 ; 0.418576 -2.892643e-05 9.932301e-01 9.444443e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 402 406 - N_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.509334e-05 ; 0.413647 -2.509334e-05 9.999990e-01 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 402 414 - N_Lyso_52 C_Lyso_53 1 0.000000e+00 2.262217e-06 ; 0.338489 -2.262217e-06 4.347500e-06 6.057066e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 402 419 - N_Lyso_52 N_Lyso_54 1 0.000000e+00 1.662531e-06 ; 0.329912 -1.662531e-06 7.250000e-08 1.101879e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 402 421 - N_Lyso_52 CA_Lyso_54 1 0.000000e+00 7.071915e-06 ; 0.372216 -7.071915e-06 2.525000e-05 7.849847e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 402 422 - N_Lyso_52 CB_Lyso_54 1 0.000000e+00 4.959568e-06 ; 0.361371 -4.959568e-06 3.322150e-04 1.230500e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 402 423 - N_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.947120e-07 ; 0.292656 -3.947120e-07 1.022678e-03 6.590027e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 402 424 - N_Lyso_52 CG2_Lyso_54 1 2.719865e-03 1.797503e-05 ; 0.433199 1.028881e-01 9.544572e-02 1.290816e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 402 425 - CA_Lyso_52 NE_Lyso_52 1 0.000000e+00 1.179541e-04 ; 0.470590 -1.179541e-04 9.996279e-01 9.994257e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 403 407 - CA_Lyso_52 CZ_Lyso_52 1 0.000000e+00 7.952210e-05 ; 0.455380 -7.952210e-05 2.286449e-01 5.236631e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 403 408 - CA_Lyso_52 NH1_Lyso_52 1 0.000000e+00 1.059137e-04 ; 0.466387 -1.059137e-04 2.310534e-02 8.851120e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 403 409 - CA_Lyso_52 NH2_Lyso_52 1 0.000000e+00 1.059137e-04 ; 0.466387 -1.059137e-04 2.310534e-02 8.851120e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 403 410 - CA_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.017535e-05 ; 0.438235 -5.017535e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 403 415 - CA_Lyso_52 CG_Lyso_53 1 0.000000e+00 3.900076e-05 ; 0.429131 -3.900076e-05 2.856028e-01 6.768574e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 403 416 - CA_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.511109e-05 ; 0.396529 -1.511109e-05 1.549542e-01 3.605635e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 403 417 - CA_Lyso_52 ND2_Lyso_53 1 0.000000e+00 8.199085e-05 ; 0.456542 -8.199085e-05 8.168989e-02 3.596291e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 403 418 - CA_Lyso_52 C_Lyso_53 1 0.000000e+00 6.776933e-06 ; 0.370897 -6.776933e-06 9.999952e-01 9.999985e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 403 419 - CA_Lyso_52 O_Lyso_53 1 0.000000e+00 5.236109e-06 ; 0.363009 -5.236109e-06 8.959622e-01 7.229953e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 403 420 - CA_Lyso_52 N_Lyso_54 1 0.000000e+00 9.459069e-06 ; 0.381347 -9.459069e-06 9.950338e-01 4.624989e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 403 421 - CA_Lyso_52 CA_Lyso_54 1 0.000000e+00 4.367458e-05 ; 0.433197 -4.367458e-05 9.996079e-01 4.341685e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 403 422 - CA_Lyso_52 CB_Lyso_54 1 8.881564e-03 2.264625e-04 ; 0.542523 8.708083e-02 9.658637e-01 1.776300e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 403 423 - CA_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.527389e-06 ; 0.351254 -3.527389e-06 2.481953e-03 4.625024e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 403 424 - CA_Lyso_52 CG2_Lyso_54 1 4.327735e-03 4.013401e-05 ; 0.458362 1.166672e-01 9.975993e-01 1.032046e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 403 425 - CA_Lyso_52 OE1_Lyso_62 1 0.000000e+00 5.424296e-06 ; 0.364079 -5.424296e-06 2.331750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 403 484 - CA_Lyso_52 OE2_Lyso_62 1 0.000000e+00 5.424296e-06 ; 0.364079 -5.424296e-06 2.331750e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 403 485 - CB_Lyso_52 CZ_Lyso_52 1 0.000000e+00 3.568763e-05 ; 0.425968 -3.568763e-05 9.999941e-01 9.993900e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 404 408 - CB_Lyso_52 NH1_Lyso_52 1 0.000000e+00 1.493015e-05 ; 0.396131 -1.493015e-05 4.924576e-01 5.041748e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 404 409 - CB_Lyso_52 NH2_Lyso_52 1 0.000000e+00 1.493015e-05 ; 0.396131 -1.493015e-05 4.924576e-01 5.041748e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 404 410 - CB_Lyso_52 CA_Lyso_53 1 0.000000e+00 1.454529e-05 ; 0.395270 -1.454529e-05 9.999954e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 404 414 - CB_Lyso_52 CB_Lyso_53 1 0.000000e+00 1.927746e-05 ; 0.404657 -1.927746e-05 9.777826e-01 5.435322e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 404 415 - CB_Lyso_52 CG_Lyso_53 1 0.000000e+00 5.166761e-05 ; 0.439307 -5.166761e-05 9.972832e-03 9.644878e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 404 416 - CB_Lyso_52 OD1_Lyso_53 1 0.000000e+00 8.892215e-06 ; 0.379389 -8.892215e-06 1.494781e-02 5.964302e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 404 417 - CB_Lyso_52 ND2_Lyso_53 1 0.000000e+00 6.466223e-06 ; 0.369449 -6.466223e-06 1.005065e-03 5.919732e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 404 418 - CB_Lyso_52 C_Lyso_53 1 0.000000e+00 1.848630e-06 ; 0.332842 -1.848630e-06 1.000000e+00 5.361470e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 404 419 - CB_Lyso_52 O_Lyso_53 1 0.000000e+00 1.393160e-06 ; 0.325087 -1.393160e-06 7.851125e-01 2.350446e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 404 420 - CB_Lyso_52 N_Lyso_54 1 2.681285e-03 1.763191e-05 ; 0.432839 1.019358e-01 5.387680e-01 7.422530e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 404 421 - CB_Lyso_52 CA_Lyso_54 1 7.003671e-03 1.114957e-04 ; 0.501559 1.099850e-01 9.492952e-01 1.118345e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 404 422 - CB_Lyso_52 CB_Lyso_54 1 8.023213e-03 1.653446e-04 ; 0.523609 9.733001e-02 5.170709e-01 7.791051e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 404 423 - CB_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.341688e-06 ; 0.339464 -2.341688e-06 1.612707e-03 2.981252e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 404 424 - CB_Lyso_52 CG2_Lyso_54 1 3.984804e-03 2.828728e-05 ; 0.438393 1.403339e-01 9.456017e-01 6.174263e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 404 425 - CB_Lyso_52 CG_Lyso_62 1 0.000000e+00 2.297032e-05 ; 0.410611 -2.297032e-05 5.345750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 404 482 - CB_Lyso_52 CD_Lyso_62 1 3.567802e-03 3.279485e-05 ; 0.457686 9.703665e-02 8.875015e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 404 483 - CB_Lyso_52 OE1_Lyso_62 1 1.357385e-03 4.124188e-06 ; 0.380574 1.116883e-01 1.180055e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 404 484 - CB_Lyso_52 OE2_Lyso_62 1 1.357385e-03 4.124188e-06 ; 0.380574 1.116883e-01 1.180055e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 404 485 - CG_Lyso_52 NH1_Lyso_52 1 0.000000e+00 2.358856e-06 ; 0.339671 -2.358856e-06 9.999909e-01 9.985690e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 405 409 - CG_Lyso_52 NH2_Lyso_52 1 0.000000e+00 2.358856e-06 ; 0.339671 -2.358856e-06 9.999909e-01 9.985690e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 405 410 - CG_Lyso_52 O_Lyso_52 1 0.000000e+00 2.501161e-06 ; 0.341333 -2.501161e-06 1.000000e+00 9.640997e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 405 412 - CG_Lyso_52 N_Lyso_53 1 0.000000e+00 3.622779e-06 ; 0.352036 -3.622779e-06 9.999954e-01 9.893810e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 405 413 - CG_Lyso_52 CA_Lyso_53 1 0.000000e+00 1.100835e-05 ; 0.386198 -1.100835e-05 1.000000e+00 8.092393e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 405 414 - CG_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.349834e-05 ; 0.433051 -4.349834e-05 4.626702e-01 1.661261e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 405 415 - CG_Lyso_52 CG_Lyso_53 1 0.000000e+00 5.602715e-06 ; 0.365062 -5.602715e-06 9.131325e-04 4.900521e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 405 416 - CG_Lyso_52 OD1_Lyso_53 1 0.000000e+00 2.672700e-06 ; 0.343225 -2.672700e-06 3.241850e-03 3.776829e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 405 417 - CG_Lyso_52 ND2_Lyso_53 1 0.000000e+00 9.509027e-06 ; 0.381515 -9.509027e-06 2.999125e-04 3.734503e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 405 418 - CG_Lyso_52 C_Lyso_53 1 6.529205e-04 1.463277e-06 ; 0.361752 7.283396e-02 9.998861e-01 2.425862e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 405 419 - CG_Lyso_52 O_Lyso_53 1 5.371003e-04 7.955260e-07 ; 0.337624 9.065596e-02 9.371388e-01 1.607727e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 405 420 - CG_Lyso_52 N_Lyso_54 1 2.005912e-03 6.325730e-06 ; 0.382942 1.590205e-01 9.649567e-01 4.381033e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 405 421 - CG_Lyso_52 CA_Lyso_54 1 2.399074e-03 1.219257e-05 ; 0.414644 1.180136e-01 9.995297e-01 1.007321e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 405 422 - CG_Lyso_52 CB_Lyso_54 1 4.002984e-03 2.828907e-05 ; 0.438066 1.416084e-01 9.954445e-01 6.340611e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 405 423 - CG_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.173336e-06 ; 0.348171 -3.173336e-06 1.727532e-03 2.402122e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 405 424 - CG_Lyso_52 CG2_Lyso_54 1 9.869480e-04 1.655660e-06 ; 0.344704 1.470813e-01 9.993428e-01 5.722817e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 405 425 - CG_Lyso_52 C_Lyso_54 1 0.000000e+00 3.255580e-06 ; 0.348915 -3.255580e-06 5.947500e-04 7.628932e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 405 426 - CG_Lyso_52 CG2_Lyso_58 1 0.000000e+00 2.039752e-05 ; 0.406566 -2.039752e-05 8.240000e-06 6.425575e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 405 451 - CG_Lyso_52 CD_Lyso_62 1 9.943370e-03 8.699854e-05 ; 0.453938 2.841157e-01 3.373309e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 405 483 - CG_Lyso_52 OE1_Lyso_62 1 2.835217e-03 6.918364e-06 ; 0.366918 2.904753e-01 3.817361e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 405 484 - CG_Lyso_52 OE2_Lyso_62 1 2.835217e-03 6.918364e-06 ; 0.366918 2.904753e-01 3.817361e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 405 485 - CD_Lyso_52 C_Lyso_52 1 0.000000e+00 3.247049e-06 ; 0.348838 -3.247049e-06 9.999885e-01 9.940345e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 406 411 - CD_Lyso_52 O_Lyso_52 1 0.000000e+00 4.426209e-06 ; 0.357961 -4.426209e-06 4.838322e-01 3.006831e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 406 412 - CD_Lyso_52 N_Lyso_53 1 0.000000e+00 9.444861e-06 ; 0.381300 -9.444861e-06 8.308735e-01 3.254807e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 406 413 - CD_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.600862e-05 ; 0.414884 -2.600862e-05 9.831532e-01 2.747028e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 406 414 - CD_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.347115e-05 ; 0.440565 -5.347115e-05 1.039180e-02 3.003118e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 406 415 - CD_Lyso_52 CG_Lyso_53 1 0.000000e+00 4.818740e-06 ; 0.360505 -4.818740e-06 2.019275e-04 1.647101e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 406 416 - CD_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.801403e-06 ; 0.332124 -1.801403e-06 2.785000e-04 1.934555e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 406 417 - CD_Lyso_52 ND2_Lyso_53 1 0.000000e+00 8.295672e-06 ; 0.377199 -8.295672e-06 4.922250e-05 1.834521e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 406 418 - CD_Lyso_52 C_Lyso_53 1 2.519197e-03 9.962070e-06 ; 0.397662 1.592629e-01 8.304715e-01 3.752717e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 406 419 - CD_Lyso_52 O_Lyso_53 1 6.398138e-04 8.200085e-07 ; 0.329580 1.248041e-01 6.009568e-01 5.307256e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 406 420 - CD_Lyso_52 N_Lyso_54 1 3.526684e-03 1.732256e-05 ; 0.412295 1.794985e-01 1.507560e-01 4.596270e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 406 421 - CD_Lyso_52 CA_Lyso_54 1 6.920723e-03 6.741938e-05 ; 0.462139 1.776062e-01 9.887348e-01 3.127456e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 406 422 - CD_Lyso_52 CB_Lyso_54 1 9.463928e-03 1.355292e-04 ; 0.492788 1.652151e-01 9.460369e-01 3.807698e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 406 423 - CD_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.120593e-06 ; 0.347685 -3.120593e-06 1.456595e-03 1.687305e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 406 424 - CD_Lyso_52 CG2_Lyso_54 1 3.255007e-03 1.592997e-05 ; 0.412044 1.662758e-01 9.919294e-01 3.910914e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 406 425 - CD_Lyso_52 C_Lyso_54 1 0.000000e+00 8.198772e-06 ; 0.376830 -8.198772e-06 5.809075e-04 4.068760e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 406 426 - CD_Lyso_52 CA_Lyso_58 1 0.000000e+00 6.791176e-05 ; 0.449430 -6.791176e-05 7.425000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 406 448 - CD_Lyso_52 CB_Lyso_58 1 0.000000e+00 5.262328e-05 ; 0.439979 -5.262328e-05 1.780500e-05 1.086440e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 406 449 - CD_Lyso_52 CG2_Lyso_58 1 0.000000e+00 1.529679e-05 ; 0.396933 -1.529679e-05 1.539150e-04 1.077912e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 406 451 - CD_Lyso_52 CG2_Lyso_59 1 0.000000e+00 1.182919e-05 ; 0.388520 -1.182919e-05 1.126105e-03 2.501625e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 406 459 - CD_Lyso_52 CG_Lyso_62 1 1.586694e-02 2.541690e-04 ; 0.502078 2.476302e-01 1.659340e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 406 482 - CD_Lyso_52 CD_Lyso_62 1 6.247994e-03 2.871437e-05 ; 0.407749 3.398771e-01 9.976133e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 406 483 - CD_Lyso_52 OE1_Lyso_62 1 1.343470e-03 1.420064e-06 ; 0.319164 3.177519e-01 6.488053e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 406 484 - CD_Lyso_52 OE2_Lyso_62 1 1.343470e-03 1.420064e-06 ; 0.319164 3.177519e-01 6.488053e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 406 485 - NE_Lyso_52 C_Lyso_52 1 0.000000e+00 1.044693e-05 ; 0.384517 -1.044693e-05 1.250977e-02 8.957313e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 407 411 - NE_Lyso_52 O_Lyso_52 1 0.000000e+00 2.391869e-07 ; 0.280691 -2.391869e-07 1.676847e-03 2.016378e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 407 412 - NE_Lyso_52 N_Lyso_53 1 0.000000e+00 8.995399e-07 ; 0.313450 -8.995399e-07 5.347750e-05 1.603036e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 407 413 - NE_Lyso_52 CA_Lyso_53 1 0.000000e+00 1.928050e-06 ; 0.334010 -1.928050e-06 4.621480e-03 1.608329e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 407 414 - NE_Lyso_52 C_Lyso_53 1 1.417621e-03 6.019194e-06 ; 0.402405 8.346835e-02 2.112787e-02 4.168345e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 407 419 - NE_Lyso_52 O_Lyso_53 1 7.443986e-04 1.669623e-06 ; 0.361800 8.297222e-02 6.235782e-02 1.242192e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 407 420 - NE_Lyso_52 CA_Lyso_54 1 6.409067e-03 3.910719e-05 ; 0.427475 2.625869e-01 9.138605e-01 5.537680e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 407 422 - NE_Lyso_52 CB_Lyso_54 1 6.389688e-03 4.481316e-05 ; 0.437510 2.277685e-01 8.823860e-01 1.052321e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 407 423 - NE_Lyso_52 OG1_Lyso_54 1 0.000000e+00 5.638451e-07 ; 0.301483 -5.638451e-07 8.109525e-04 6.927195e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 407 424 - NE_Lyso_52 CG2_Lyso_54 1 1.919182e-03 4.468582e-06 ; 0.364062 2.060643e-01 9.859519e-01 1.793240e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 407 425 - NE_Lyso_52 C_Lyso_54 1 0.000000e+00 2.550835e-06 ; 0.341893 -2.550835e-06 1.391750e-05 5.805100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 407 426 - NE_Lyso_52 CA_Lyso_58 1 9.492599e-03 1.079251e-04 ; 0.474194 2.087314e-01 7.788134e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 407 448 - NE_Lyso_52 CG2_Lyso_58 1 3.171347e-03 2.072018e-05 ; 0.432373 1.213483e-01 1.423908e-02 2.501900e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 407 451 - NE_Lyso_52 CB_Lyso_59 1 0.000000e+00 1.029628e-05 ; 0.384052 -1.029628e-05 1.250800e-04 1.543250e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 407 457 - NE_Lyso_52 CG2_Lyso_59 1 3.985184e-03 2.376822e-05 ; 0.425851 1.670476e-01 3.462683e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 407 459 - NE_Lyso_52 CG_Lyso_62 1 9.027332e-03 6.172217e-05 ; 0.435659 3.300788e-01 8.245468e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 407 482 - NE_Lyso_52 CD_Lyso_62 1 1.161226e-03 9.916411e-07 ; 0.308016 3.399533e-01 9.990923e-01 6.977500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 407 483 - NE_Lyso_52 OE1_Lyso_62 1 2.701797e-04 5.368720e-08 ; 0.241566 3.399184e-01 9.984143e-01 1.002250e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 407 484 - NE_Lyso_52 OE2_Lyso_62 1 2.701797e-04 5.368720e-08 ; 0.241566 3.399184e-01 9.984143e-01 1.002250e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 407 485 - CZ_Lyso_52 C_Lyso_52 1 0.000000e+00 1.205944e-06 ; 0.321201 -1.205944e-06 9.026800e-04 1.010664e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 408 411 - CZ_Lyso_52 O_Lyso_52 1 0.000000e+00 1.052127e-06 ; 0.317570 -1.052127e-06 5.425000e-06 5.392457e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 408 412 - CZ_Lyso_52 N_Lyso_53 1 0.000000e+00 4.184135e-06 ; 0.356287 -4.184135e-06 3.750000e-08 4.663805e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 408 413 - CZ_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.135879e-05 ; 0.408130 -2.135879e-05 1.177315e-02 8.286795e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 414 - CZ_Lyso_52 C_Lyso_53 1 5.996798e-03 3.389368e-05 ; 0.422053 2.652529e-01 4.427981e-01 2.547647e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 408 419 - CZ_Lyso_52 O_Lyso_53 1 1.898098e-03 4.338932e-06 ; 0.362948 2.075843e-01 5.001912e-01 8.832467e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 408 420 - CZ_Lyso_52 N_Lyso_54 1 4.791169e-03 2.158655e-05 ; 0.406403 2.658519e-01 2.364925e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 408 421 - CZ_Lyso_52 CA_Lyso_54 1 2.141123e-03 4.818983e-06 ; 0.362009 2.378306e-01 9.996942e-01 9.803535e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 422 - CZ_Lyso_52 CB_Lyso_54 1 2.638418e-03 8.118038e-06 ; 0.381374 2.143760e-01 9.993379e-01 1.546330e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 423 - CZ_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.309839e-06 ; 0.339077 -2.309839e-06 1.119472e-03 9.276745e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 408 424 - CZ_Lyso_52 CG2_Lyso_54 1 1.299786e-03 2.050651e-06 ; 0.341196 2.059644e-01 9.995009e-01 1.821417e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 408 425 - CZ_Lyso_52 C_Lyso_54 1 6.002422e-03 3.331269e-05 ; 0.420772 2.703854e-01 2.582876e-01 7.180950e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 408 426 - CZ_Lyso_52 O_Lyso_54 1 2.019106e-03 5.965568e-06 ; 0.378805 1.708466e-01 7.153288e-02 2.580492e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 408 427 - CZ_Lyso_52 ND2_Lyso_55 1 0.000000e+00 4.993647e-06 ; 0.361578 -4.993647e-06 1.134500e-05 5.056242e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 408 433 - CZ_Lyso_52 CA_Lyso_57 1 0.000000e+00 1.675359e-05 ; 0.399953 -1.675359e-05 2.062250e-04 5.528375e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 441 - CZ_Lyso_52 CB_Lyso_57 1 0.000000e+00 2.124303e-05 ; 0.407945 -2.124303e-05 2.271750e-05 1.439963e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 442 - CZ_Lyso_52 CG1_Lyso_57 1 0.000000e+00 7.345180e-06 ; 0.373394 -7.345180e-06 3.447500e-05 5.029450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 408 443 - CZ_Lyso_52 CG2_Lyso_57 1 0.000000e+00 7.721200e-06 ; 0.374950 -7.721200e-06 2.671500e-05 1.763562e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 408 444 - CZ_Lyso_52 C_Lyso_57 1 6.866530e-03 4.321749e-05 ; 0.429688 2.727439e-01 2.704090e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 408 445 - CZ_Lyso_52 O_Lyso_57 1 2.072343e-03 3.213660e-06 ; 0.340217 3.340898e-01 8.914327e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 408 446 - CZ_Lyso_52 N_Lyso_58 1 0.000000e+00 2.347200e-06 ; 0.339531 -2.347200e-06 3.398250e-05 4.109000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 408 447 - CZ_Lyso_52 CA_Lyso_58 1 9.113268e-03 6.120711e-05 ; 0.434365 3.392239e-01 9.850217e-01 3.389250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 448 - CZ_Lyso_52 CB_Lyso_58 1 1.515175e-02 1.819463e-04 ; 0.478535 3.154441e-01 6.203333e-01 2.050525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 449 - CZ_Lyso_52 CG2_Lyso_58 1 8.135760e-03 5.512176e-05 ; 0.434998 3.002018e-01 4.612145e-01 6.283775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 408 451 - CZ_Lyso_52 CA_Lyso_59 1 0.000000e+00 1.348358e-05 ; 0.392781 -1.348358e-05 1.080735e-03 6.951200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 456 - CZ_Lyso_52 CB_Lyso_59 1 5.722857e-03 8.349400e-05 ; 0.494319 9.806422e-02 1.086682e-02 1.614165e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 408 457 - CZ_Lyso_52 OG1_Lyso_59 1 0.000000e+00 2.005623e-06 ; 0.335110 -2.005623e-06 9.060000e-06 1.249765e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 408 458 - CZ_Lyso_52 CG2_Lyso_59 1 7.471120e-03 5.028060e-05 ; 0.434513 2.775306e-01 2.967870e-01 8.045425e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 408 459 - CZ_Lyso_52 CG_Lyso_62 1 1.057471e-02 1.148882e-04 ; 0.470617 2.433331e-01 1.526322e-01 3.955000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 408 482 - CZ_Lyso_52 CD_Lyso_62 1 2.496177e-03 4.581582e-06 ; 0.349910 3.399971e-01 9.999437e-01 4.032925e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 408 483 - CZ_Lyso_52 OE1_Lyso_62 1 1.131642e-03 9.417057e-07 ; 0.306691 3.399718e-01 9.994527e-01 2.520175e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 408 484 - CZ_Lyso_52 OE2_Lyso_62 1 1.131642e-03 9.417057e-07 ; 0.306691 3.399718e-01 9.994527e-01 2.520175e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 408 485 - NH1_Lyso_52 C_Lyso_52 1 0.000000e+00 1.989035e-06 ; 0.334878 -1.989035e-06 5.461200e-04 4.496025e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 411 - NH1_Lyso_52 N_Lyso_53 1 0.000000e+00 1.314413e-06 ; 0.323515 -1.314413e-06 1.268975e-04 3.498932e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 409 413 - NH1_Lyso_52 CA_Lyso_53 1 7.565195e-03 7.503485e-05 ; 0.463526 1.906853e-01 2.226372e-01 5.460797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 414 - NH1_Lyso_52 CB_Lyso_53 1 0.000000e+00 8.702808e-06 ; 0.378708 -8.702808e-06 3.875000e-07 3.269930e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 409 415 - NH1_Lyso_52 C_Lyso_53 1 2.239919e-03 4.501537e-06 ; 0.355240 2.786403e-01 4.732088e-01 2.098597e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 419 - NH1_Lyso_52 O_Lyso_53 1 3.686368e-04 1.539953e-07 ; 0.273412 2.206123e-01 4.798326e-01 6.576785e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 409 420 - NH1_Lyso_52 N_Lyso_54 1 2.553796e-03 5.587070e-06 ; 0.360302 2.918288e-01 3.919162e-01 4.351650e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 409 421 - NH1_Lyso_52 CA_Lyso_54 1 9.031169e-04 8.166713e-07 ; 0.310969 2.496782e-01 9.936651e-01 7.739307e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 422 - NH1_Lyso_52 CB_Lyso_54 1 2.174255e-03 5.260460e-06 ; 0.366397 2.246660e-01 9.949418e-01 1.260342e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 423 - NH1_Lyso_52 OG1_Lyso_54 1 0.000000e+00 9.380401e-07 ; 0.314547 -9.380401e-07 4.719700e-04 6.715095e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 409 424 - NH1_Lyso_52 CG2_Lyso_54 1 1.542017e-03 2.742414e-06 ; 0.348076 2.167631e-01 9.886720e-01 1.460437e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 409 425 - NH1_Lyso_52 C_Lyso_54 1 2.545061e-03 5.497788e-06 ; 0.359541 2.945429e-01 4.131557e-01 8.662700e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 426 - NH1_Lyso_52 O_Lyso_54 1 1.015693e-03 9.941553e-07 ; 0.315100 2.594241e-01 2.850975e-01 1.837177e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 409 427 - NH1_Lyso_52 N_Lyso_55 1 0.000000e+00 1.092271e-06 ; 0.318562 -1.092271e-06 2.611700e-04 4.325625e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 409 428 - NH1_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.117949e-05 ; 0.386695 -1.117949e-05 9.577750e-05 2.226130e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 429 - NH1_Lyso_52 CB_Lyso_55 1 0.000000e+00 5.759076e-06 ; 0.365900 -5.759076e-06 4.570000e-05 1.935965e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 409 430 - NH1_Lyso_52 CG_Lyso_55 1 0.000000e+00 2.955098e-06 ; 0.346110 -2.955098e-06 5.587500e-06 3.176940e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 431 - NH1_Lyso_52 OD1_Lyso_55 1 0.000000e+00 7.114094e-07 ; 0.307381 -7.114094e-07 1.354400e-04 3.285197e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 409 432 - NH1_Lyso_52 ND2_Lyso_55 1 0.000000e+00 5.793782e-06 ; 0.366084 -5.793782e-06 1.307175e-03 5.335025e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 409 433 - NH1_Lyso_52 CA_Lyso_57 1 1.081967e-02 1.138421e-04 ; 0.468110 2.570781e-01 1.993988e-01 8.828900e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 441 - NH1_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.179768e-06 ; 0.348230 -3.179768e-06 4.692500e-04 1.227782e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 409 443 - NH1_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.445253e-06 ; 0.350565 -3.445253e-06 4.224800e-04 2.296177e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 409 444 - NH1_Lyso_52 C_Lyso_57 1 2.362401e-03 4.619699e-06 ; 0.353625 3.020184e-01 4.777985e-01 2.327775e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 445 - NH1_Lyso_52 O_Lyso_57 1 4.263256e-04 1.363800e-07 ; 0.261518 3.331748e-01 8.757119e-01 1.250875e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 409 446 - NH1_Lyso_52 N_Lyso_58 1 3.004988e-03 7.924165e-06 ; 0.371694 2.848866e-01 3.424256e-01 1.387225e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 409 447 - NH1_Lyso_52 CA_Lyso_58 1 1.288528e-03 1.324493e-06 ; 0.317682 3.133850e-01 5.959854e-01 2.928975e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 448 - NH1_Lyso_52 CB_Lyso_58 1 3.641645e-03 1.090435e-05 ; 0.379650 3.040433e-01 4.969871e-01 1.117175e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 449 - NH1_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.537277e-06 ; 0.364705 -5.537277e-06 4.731000e-05 1.334345e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 409 450 - NH1_Lyso_52 CG2_Lyso_58 1 2.479444e-03 5.096057e-06 ; 0.356572 3.015883e-01 4.738184e-01 8.156950e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 409 451 - NH1_Lyso_52 C_Lyso_58 1 3.002355e-03 7.494616e-06 ; 0.368311 3.006870e-01 4.655870e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 453 - NH1_Lyso_52 O_Lyso_58 1 0.000000e+00 5.790843e-07 ; 0.302154 -5.790843e-07 3.431900e-04 1.249725e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 409 454 - NH1_Lyso_52 N_Lyso_59 1 2.430565e-03 5.004287e-06 ; 0.356675 2.951292e-01 4.178930e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 409 455 - NH1_Lyso_52 CA_Lyso_59 1 9.833332e-03 9.096909e-05 ; 0.458176 2.657343e-01 2.359523e-01 1.079085e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 456 - NH1_Lyso_52 CB_Lyso_59 1 8.519675e-03 7.535858e-05 ; 0.454763 2.407983e-01 2.222796e-01 2.057562e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 409 457 - NH1_Lyso_52 OG1_Lyso_59 1 0.000000e+00 6.801245e-07 ; 0.306231 -6.801245e-07 1.157962e-03 1.376867e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 409 458 - NH1_Lyso_52 CG2_Lyso_59 1 3.205539e-03 8.754132e-06 ; 0.373868 2.934466e-01 4.044413e-01 1.309397e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 409 459 - NH1_Lyso_52 CB_Lyso_62 1 0.000000e+00 3.709515e-06 ; 0.352731 -3.709515e-06 1.266422e-03 1.262800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 409 481 - NH1_Lyso_52 CG_Lyso_62 1 8.163707e-03 5.610079e-05 ; 0.436027 2.969927e-01 4.333140e-01 3.691500e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 409 482 - NH1_Lyso_52 CD_Lyso_62 1 9.367568e-04 7.207994e-07 ; 0.302713 3.043542e-01 5.000005e-01 4.520350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 409 483 - NH1_Lyso_52 OE1_Lyso_62 1 2.209842e-04 4.011314e-08 ; 0.237951 3.043516e-01 4.999754e-01 3.493375e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 409 484 - NH1_Lyso_52 OE2_Lyso_62 1 2.209842e-04 4.011314e-08 ; 0.237951 3.043516e-01 4.999754e-01 3.493375e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 409 485 - NH2_Lyso_52 C_Lyso_52 1 0.000000e+00 1.989035e-06 ; 0.334878 -1.989035e-06 5.461200e-04 4.496025e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 411 - NH2_Lyso_52 N_Lyso_53 1 0.000000e+00 1.314413e-06 ; 0.323515 -1.314413e-06 1.268975e-04 3.498932e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 410 413 - NH2_Lyso_52 CA_Lyso_53 1 7.565195e-03 7.503485e-05 ; 0.463526 1.906853e-01 2.226372e-01 5.460797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 414 - NH2_Lyso_52 CB_Lyso_53 1 0.000000e+00 8.702808e-06 ; 0.378708 -8.702808e-06 3.875000e-07 3.269930e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 410 415 - NH2_Lyso_52 C_Lyso_53 1 2.239919e-03 4.501537e-06 ; 0.355240 2.786403e-01 4.732088e-01 2.098597e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 419 - NH2_Lyso_52 O_Lyso_53 1 3.686368e-04 1.539953e-07 ; 0.273412 2.206123e-01 4.798326e-01 6.576785e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 410 420 - NH2_Lyso_52 N_Lyso_54 1 2.553796e-03 5.587070e-06 ; 0.360302 2.918288e-01 3.919162e-01 4.351650e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 410 421 - NH2_Lyso_52 CA_Lyso_54 1 9.031169e-04 8.166713e-07 ; 0.310969 2.496782e-01 9.936651e-01 7.739307e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 422 - NH2_Lyso_52 CB_Lyso_54 1 2.174255e-03 5.260460e-06 ; 0.366397 2.246660e-01 9.949418e-01 1.260342e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 423 - NH2_Lyso_52 OG1_Lyso_54 1 0.000000e+00 9.380401e-07 ; 0.314547 -9.380401e-07 4.719700e-04 6.715095e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 410 424 - NH2_Lyso_52 CG2_Lyso_54 1 1.542017e-03 2.742414e-06 ; 0.348076 2.167631e-01 9.886720e-01 1.460437e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 410 425 - NH2_Lyso_52 C_Lyso_54 1 2.545061e-03 5.497788e-06 ; 0.359541 2.945429e-01 4.131557e-01 8.662700e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 426 - NH2_Lyso_52 O_Lyso_54 1 1.015693e-03 9.941553e-07 ; 0.315100 2.594241e-01 2.850975e-01 1.837177e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 410 427 - NH2_Lyso_52 N_Lyso_55 1 0.000000e+00 1.092271e-06 ; 0.318562 -1.092271e-06 2.611700e-04 4.325625e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 410 428 - NH2_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.117949e-05 ; 0.386695 -1.117949e-05 9.577750e-05 2.226130e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 429 - NH2_Lyso_52 CB_Lyso_55 1 0.000000e+00 5.759076e-06 ; 0.365900 -5.759076e-06 4.570000e-05 1.935965e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 410 430 - NH2_Lyso_52 CG_Lyso_55 1 0.000000e+00 2.955098e-06 ; 0.346110 -2.955098e-06 5.587500e-06 3.176940e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 431 - NH2_Lyso_52 OD1_Lyso_55 1 0.000000e+00 7.114094e-07 ; 0.307381 -7.114094e-07 1.354400e-04 3.285197e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 410 432 - NH2_Lyso_52 ND2_Lyso_55 1 0.000000e+00 5.793782e-06 ; 0.366084 -5.793782e-06 1.307175e-03 5.335025e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 410 433 - NH2_Lyso_52 CA_Lyso_57 1 1.081967e-02 1.138421e-04 ; 0.468110 2.570781e-01 1.993988e-01 8.828900e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 441 - NH2_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.179768e-06 ; 0.348230 -3.179768e-06 4.692500e-04 1.227782e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 410 443 - NH2_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.445253e-06 ; 0.350565 -3.445253e-06 4.224800e-04 2.296177e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 410 444 - NH2_Lyso_52 C_Lyso_57 1 2.362401e-03 4.619699e-06 ; 0.353625 3.020184e-01 4.777985e-01 2.327775e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 445 - NH2_Lyso_52 O_Lyso_57 1 4.263256e-04 1.363800e-07 ; 0.261518 3.331748e-01 8.757119e-01 1.250875e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 410 446 - NH2_Lyso_52 N_Lyso_58 1 3.004988e-03 7.924165e-06 ; 0.371694 2.848866e-01 3.424256e-01 1.387225e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 410 447 - NH2_Lyso_52 CA_Lyso_58 1 1.288528e-03 1.324493e-06 ; 0.317682 3.133850e-01 5.959854e-01 2.928975e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 448 - NH2_Lyso_52 CB_Lyso_58 1 3.641645e-03 1.090435e-05 ; 0.379650 3.040433e-01 4.969871e-01 1.117175e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 449 - NH2_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.537277e-06 ; 0.364705 -5.537277e-06 4.731000e-05 1.334345e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 410 450 - NH2_Lyso_52 CG2_Lyso_58 1 2.479444e-03 5.096057e-06 ; 0.356572 3.015883e-01 4.738184e-01 8.156950e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 410 451 - NH2_Lyso_52 C_Lyso_58 1 3.002355e-03 7.494616e-06 ; 0.368311 3.006870e-01 4.655870e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 453 - NH2_Lyso_52 O_Lyso_58 1 0.000000e+00 5.790843e-07 ; 0.302154 -5.790843e-07 3.431900e-04 1.249725e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 410 454 - NH2_Lyso_52 N_Lyso_59 1 2.430565e-03 5.004287e-06 ; 0.356675 2.951292e-01 4.178930e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 410 455 - NH2_Lyso_52 CA_Lyso_59 1 9.833332e-03 9.096909e-05 ; 0.458176 2.657343e-01 2.359523e-01 1.079085e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 456 - NH2_Lyso_52 CB_Lyso_59 1 8.519675e-03 7.535858e-05 ; 0.454763 2.407983e-01 2.222796e-01 2.057562e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 410 457 - NH2_Lyso_52 OG1_Lyso_59 1 0.000000e+00 6.801245e-07 ; 0.306231 -6.801245e-07 1.157962e-03 1.376867e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 410 458 - NH2_Lyso_52 CG2_Lyso_59 1 3.205539e-03 8.754132e-06 ; 0.373868 2.934466e-01 4.044413e-01 1.309397e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 410 459 - NH2_Lyso_52 CB_Lyso_62 1 0.000000e+00 3.709515e-06 ; 0.352731 -3.709515e-06 1.266422e-03 1.262800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 410 481 - NH2_Lyso_52 CG_Lyso_62 1 8.163707e-03 5.610079e-05 ; 0.436027 2.969927e-01 4.333140e-01 3.691500e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 410 482 - NH2_Lyso_52 CD_Lyso_62 1 9.367568e-04 7.207994e-07 ; 0.302713 3.043542e-01 5.000005e-01 4.520350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 410 483 - NH2_Lyso_52 OE1_Lyso_62 1 2.209842e-04 4.011314e-08 ; 0.237951 3.043516e-01 4.999754e-01 3.493375e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 410 484 - NH2_Lyso_52 OE2_Lyso_62 1 2.209842e-04 4.011314e-08 ; 0.237951 3.043516e-01 4.999754e-01 3.493375e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 410 485 - C_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.169443e-05 ; 0.388149 -1.169443e-05 6.687327e-01 9.490962e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 411 416 - C_Lyso_52 OD1_Lyso_53 1 0.000000e+00 3.283682e-06 ; 0.349165 -3.283682e-06 2.142074e-01 4.583118e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 411 417 - C_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.845372e-05 ; 0.403187 -1.845372e-05 1.366549e-01 5.113749e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 411 418 - C_Lyso_52 O_Lyso_53 1 0.000000e+00 2.267160e-06 ; 0.338551 -2.267160e-06 9.998203e-01 9.201285e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 411 420 - C_Lyso_52 N_Lyso_54 1 0.000000e+00 1.383510e-06 ; 0.324899 -1.383510e-06 1.000000e+00 9.527030e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 411 421 - C_Lyso_52 CA_Lyso_54 1 0.000000e+00 5.787762e-06 ; 0.366052 -5.787762e-06 9.999953e-01 7.662907e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 411 422 - C_Lyso_52 CB_Lyso_54 1 0.000000e+00 1.037949e-05 ; 0.384310 -1.037949e-05 9.995819e-01 2.729181e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 411 423 - C_Lyso_52 OG1_Lyso_54 1 0.000000e+00 1.762288e-06 ; 0.331517 -1.762288e-06 6.513407e-03 4.716010e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 411 424 - C_Lyso_52 CG2_Lyso_54 1 1.379955e-03 4.681266e-06 ; 0.387629 1.016966e-01 9.981226e-01 1.381510e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 411 425 - O_Lyso_52 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 412 - O_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999933e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 412 415 - O_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.505327e-02 4.120620e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 412 416 - O_Lyso_52 OD1_Lyso_53 1 0.000000e+00 2.734452e-05 ; 0.416619 -2.734452e-05 2.336342e-01 5.296465e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 412 417 - O_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 3.111897e-02 2.148992e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 412 418 - O_Lyso_52 C_Lyso_53 1 0.000000e+00 8.465241e-07 ; 0.311867 -8.465241e-07 1.000000e+00 9.836739e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 412 419 - O_Lyso_52 O_Lyso_53 1 0.000000e+00 2.072475e-05 ; 0.407106 -2.072475e-05 1.000000e+00 8.895561e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 412 420 - O_Lyso_52 N_Lyso_54 1 0.000000e+00 4.568918e-07 ; 0.296245 -4.568918e-07 9.999901e-01 6.329321e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 412 421 - O_Lyso_52 CA_Lyso_54 1 0.000000e+00 2.210787e-06 ; 0.337841 -2.210787e-06 9.999355e-01 4.781900e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 412 422 - O_Lyso_52 CB_Lyso_54 1 0.000000e+00 2.433720e-06 ; 0.340557 -2.433720e-06 9.996160e-01 2.662309e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 412 423 - O_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.246740e-07 ; 0.279230 -2.246740e-07 9.958298e-02 7.574788e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 412 424 - O_Lyso_52 CG2_Lyso_54 1 2.915268e-04 2.342208e-07 ; 0.304900 9.071340e-02 9.982687e-01 1.710688e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 412 425 - O_Lyso_52 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 427 - O_Lyso_52 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 432 - O_Lyso_52 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 435 - O_Lyso_52 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 439 - O_Lyso_52 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 446 - O_Lyso_52 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 454 - O_Lyso_52 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 461 - O_Lyso_52 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 470 - O_Lyso_52 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 475 - O_Lyso_52 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 476 - O_Lyso_52 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 478 - O_Lyso_52 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 484 - O_Lyso_52 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 485 - O_Lyso_52 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 487 - O_Lyso_52 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 492 - O_Lyso_52 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 498 - O_Lyso_52 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 499 - O_Lyso_52 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 501 - O_Lyso_52 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 510 - O_Lyso_52 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 518 - O_Lyso_52 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 529 - O_Lyso_52 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 534 - O_Lyso_52 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 537 - O_Lyso_52 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 543 - O_Lyso_52 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 546 - O_Lyso_52 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 551 - O_Lyso_52 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 552 - O_Lyso_52 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 554 - O_Lyso_52 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 561 - O_Lyso_52 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 566 - O_Lyso_52 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 567 - O_Lyso_52 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 569 - O_Lyso_52 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 574 - O_Lyso_52 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 579 - O_Lyso_52 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 586 - O_Lyso_52 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 597 - O_Lyso_52 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 601 - O_Lyso_52 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 609 - O_Lyso_52 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 617 - O_Lyso_52 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 628 - O_Lyso_52 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 633 - O_Lyso_52 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 636 - O_Lyso_52 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 641 - O_Lyso_52 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 650 - O_Lyso_52 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 658 - O_Lyso_52 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 667 - O_Lyso_52 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 674 - O_Lyso_52 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 681 - O_Lyso_52 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 693 - O_Lyso_52 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 698 - O_Lyso_52 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 699 - O_Lyso_52 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 701 - O_Lyso_52 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 707 - O_Lyso_52 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 715 - O_Lyso_52 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 720 - O_Lyso_52 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 721 - O_Lyso_52 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 723 - O_Lyso_52 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 728 - O_Lyso_52 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 735 - O_Lyso_52 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 746 - O_Lyso_52 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 757 - O_Lyso_52 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 762 - O_Lyso_52 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 767 - O_Lyso_52 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 772 - O_Lyso_52 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 780 - O_Lyso_52 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 785 - O_Lyso_52 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 788 - O_Lyso_52 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 796 - O_Lyso_52 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 803 - O_Lyso_52 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 814 - O_Lyso_52 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 820 - O_Lyso_52 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 823 - O_Lyso_52 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 831 - O_Lyso_52 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 835 - O_Lyso_52 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 841 - O_Lyso_52 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 842 - O_Lyso_52 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 844 - O_Lyso_52 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 851 - O_Lyso_52 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 855 - O_Lyso_52 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 862 - O_Lyso_52 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 867 - O_Lyso_52 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 871 - O_Lyso_52 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 882 - O_Lyso_52 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 889 - O_Lyso_52 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 894 - O_Lyso_52 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 897 - O_Lyso_52 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 903 - O_Lyso_52 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 911 - O_Lyso_52 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 922 - O_Lyso_52 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 930 - O_Lyso_52 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 938 - O_Lyso_52 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 944 - O_Lyso_52 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 947 - O_Lyso_52 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 953 - O_Lyso_52 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 956 - O_Lyso_52 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 965 - O_Lyso_52 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 976 - O_Lyso_52 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 990 - O_Lyso_52 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 995 - O_Lyso_52 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 996 - O_Lyso_52 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 998 - O_Lyso_52 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1004 - O_Lyso_52 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1005 - O_Lyso_52 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1007 - O_Lyso_52 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1012 - O_Lyso_52 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1017 - O_Lyso_52 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1024 - O_Lyso_52 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1029 - O_Lyso_52 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1032 - O_Lyso_52 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1040 - O_Lyso_52 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1045 - O_Lyso_52 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1054 - O_Lyso_52 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1060 - O_Lyso_52 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1071 - O_Lyso_52 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1085 - O_Lyso_52 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1097 - O_Lyso_52 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1102 - O_Lyso_52 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1105 - O_Lyso_52 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1111 - O_Lyso_52 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1114 - O_Lyso_52 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1121 - O_Lyso_52 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1128 - O_Lyso_52 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1133 - O_Lyso_52 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1136 - O_Lyso_52 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1147 - O_Lyso_52 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1152 - O_Lyso_52 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1161 - O_Lyso_52 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1172 - O_Lyso_52 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1179 - O_Lyso_52 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1187 - O_Lyso_52 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1194 - O_Lyso_52 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1201 - O_Lyso_52 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1206 - O_Lyso_52 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1217 - O_Lyso_52 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1224 - O_Lyso_52 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1228 - O_Lyso_52 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1235 - O_Lyso_52 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1249 - O_Lyso_52 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1254 - O_Lyso_52 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1255 - O_Lyso_52 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1257 - O_Lyso_52 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1262 - O_Lyso_52 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 412 1274 - O_Lyso_52 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1283 - O_Lyso_52 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 412 1284 - N_Lyso_53 OD1_Lyso_53 1 0.000000e+00 1.153144e-06 ; 0.320005 -1.153144e-06 6.125466e-01 7.425179e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 413 417 - N_Lyso_53 ND2_Lyso_53 1 0.000000e+00 5.578549e-06 ; 0.364930 -5.578549e-06 6.301044e-01 8.882457e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 413 418 - N_Lyso_53 CA_Lyso_54 1 0.000000e+00 8.605302e-06 ; 0.378353 -8.605302e-06 9.999980e-01 9.998420e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 413 422 - N_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.638216e-05 ; 0.399206 -1.638216e-05 6.042779e-01 2.904030e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 413 423 - N_Lyso_53 OG1_Lyso_54 1 0.000000e+00 4.742646e-07 ; 0.297168 -4.742646e-07 5.147325e-04 2.827592e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 413 424 - N_Lyso_53 CG2_Lyso_54 1 1.893633e-03 1.218945e-05 ; 0.431302 7.354409e-02 3.531584e-01 8.450611e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 413 425 - CA_Lyso_53 CB_Lyso_54 1 0.000000e+00 6.647099e-05 ; 0.448628 -6.647099e-05 9.999938e-01 9.999927e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 414 423 - CA_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.313951e-05 ; 0.391936 -1.313951e-05 8.344531e-01 7.603118e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 414 424 - CA_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.098499e-05 ; 0.407530 -2.098499e-05 9.985838e-01 7.288097e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 414 425 - CA_Lyso_53 C_Lyso_54 1 0.000000e+00 1.828163e-05 ; 0.402873 -1.828163e-05 9.999997e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 414 426 - CA_Lyso_53 O_Lyso_54 1 0.000000e+00 6.383964e-06 ; 0.369055 -6.383964e-06 1.047575e-04 7.225836e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 414 427 - CA_Lyso_53 N_Lyso_55 1 0.000000e+00 8.801262e-06 ; 0.379064 -8.801262e-06 9.999959e-01 5.011008e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 414 428 - CA_Lyso_53 CA_Lyso_55 1 0.000000e+00 7.320394e-05 ; 0.452249 -7.320394e-05 9.915729e-01 5.007870e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 414 429 - CA_Lyso_53 CB_Lyso_55 1 0.000000e+00 6.238356e-05 ; 0.446261 -6.238356e-05 1.496805e-01 1.668853e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 414 430 - CA_Lyso_53 CG_Lyso_55 1 0.000000e+00 1.574307e-05 ; 0.397885 -1.574307e-05 1.793950e-01 4.599028e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 414 431 - CA_Lyso_53 OD1_Lyso_55 1 0.000000e+00 4.531353e-06 ; 0.358662 -4.531353e-06 6.431860e-02 4.155390e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 414 432 - CA_Lyso_53 ND2_Lyso_55 1 2.173773e-03 1.584840e-05 ; 0.440347 7.453887e-02 2.643537e-01 6.204446e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 414 433 - CB_Lyso_53 CA_Lyso_54 1 0.000000e+00 6.112071e-05 ; 0.445501 -6.112071e-05 1.000000e+00 9.999953e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 415 422 - CB_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.285934e-04 ; 0.473989 -1.285934e-04 5.440425e-01 8.892109e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 415 423 - CB_Lyso_53 CG2_Lyso_54 1 0.000000e+00 1.277118e-05 ; 0.391008 -1.277118e-05 2.088675e-04 1.106372e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 415 425 - CB_Lyso_53 C_Lyso_54 1 0.000000e+00 3.777151e-05 ; 0.427987 -3.777151e-05 2.429469e-01 7.023862e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 415 426 - CB_Lyso_53 N_Lyso_55 1 0.000000e+00 1.610178e-05 ; 0.398633 -1.610178e-05 3.092430e-01 1.574757e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 415 428 - CB_Lyso_53 CA_Lyso_55 1 0.000000e+00 1.039579e-04 ; 0.465663 -1.039579e-04 2.791576e-01 1.978606e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 415 429 - CB_Lyso_53 CB_Lyso_55 1 0.000000e+00 1.308664e-04 ; 0.474682 -1.308664e-04 2.816105e-02 1.098261e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 415 430 - CB_Lyso_53 CG_Lyso_55 1 0.000000e+00 1.647997e-05 ; 0.399405 -1.647997e-05 1.746495e-01 4.652083e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 415 431 - CB_Lyso_53 OD1_Lyso_55 1 0.000000e+00 1.587484e-05 ; 0.398161 -1.587484e-05 9.757947e-02 3.853250e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 415 432 - CB_Lyso_53 ND2_Lyso_55 1 1.308837e-03 4.906277e-06 ; 0.394134 8.728888e-02 2.971837e-01 5.443378e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 415 433 - CG_Lyso_53 O_Lyso_53 1 0.000000e+00 7.548321e-07 ; 0.308902 -7.548321e-07 9.136243e-01 6.766150e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 416 420 - CG_Lyso_53 N_Lyso_54 1 0.000000e+00 2.618702e-06 ; 0.342642 -2.618702e-06 8.134200e-01 7.923996e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 416 421 - CG_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.572813e-05 ; 0.397853 -1.572813e-05 7.243314e-01 4.138441e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 416 422 - CG_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.685275e-04 ; 0.484792 -1.685275e-04 6.739125e-03 1.135917e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 416 423 - CG_Lyso_53 C_Lyso_54 1 0.000000e+00 4.067255e-06 ; 0.355447 -4.067255e-06 2.616916e-01 1.439266e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 416 426 - CG_Lyso_53 N_Lyso_55 1 1.611177e-03 4.100036e-06 ; 0.369494 1.582847e-01 5.314481e-01 2.447615e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 416 428 - CG_Lyso_53 CA_Lyso_55 1 4.430001e-03 3.636433e-05 ; 0.449137 1.349187e-01 5.901554e-01 4.281296e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 416 429 - CG_Lyso_53 CB_Lyso_55 1 3.041075e-03 1.974605e-05 ; 0.431926 1.170884e-01 3.446798e-01 3.536727e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 416 430 - CG_Lyso_53 CG_Lyso_55 1 1.621362e-03 3.676355e-06 ; 0.362457 1.787650e-01 3.963185e-01 1.225660e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 416 431 - CG_Lyso_53 OD1_Lyso_55 1 6.103158e-04 5.947646e-07 ; 0.314870 1.565684e-01 3.432328e-01 1.634425e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 416 432 - CG_Lyso_53 ND2_Lyso_55 1 6.282250e-04 6.768437e-07 ; 0.320181 1.457746e-01 3.768522e-01 2.213609e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 416 433 - OD1_Lyso_53 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 417 - OD1_Lyso_53 C_Lyso_53 1 0.000000e+00 3.135915e-07 ; 0.287098 -3.135915e-07 8.646683e-01 6.572308e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 417 419 - OD1_Lyso_53 O_Lyso_53 1 0.000000e+00 1.764684e-06 ; 0.331555 -1.764684e-06 7.844684e-01 5.144762e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 417 420 - OD1_Lyso_53 N_Lyso_54 1 0.000000e+00 6.753563e-07 ; 0.306051 -6.753563e-07 5.965391e-01 2.496439e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 417 421 - OD1_Lyso_53 CA_Lyso_54 1 0.000000e+00 3.414043e-06 ; 0.350299 -3.414043e-06 5.508160e-01 2.098021e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 417 422 - OD1_Lyso_53 CB_Lyso_54 1 0.000000e+00 2.706590e-05 ; 0.416264 -2.706590e-05 3.407685e-02 6.356345e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 417 423 - OD1_Lyso_53 OG1_Lyso_54 1 0.000000e+00 6.924589e-07 ; 0.306690 -6.924589e-07 2.325000e-07 1.956908e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 417 424 - OD1_Lyso_53 C_Lyso_54 1 6.747558e-04 1.399592e-06 ; 0.357116 8.132645e-02 3.359007e-01 6.908873e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 417 426 - OD1_Lyso_53 O_Lyso_54 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.296677e-02 2.021832e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 417 427 - OD1_Lyso_53 N_Lyso_55 1 2.971912e-04 1.270585e-07 ; 0.274470 1.737833e-01 5.044238e-01 1.718668e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 417 428 - OD1_Lyso_53 CA_Lyso_55 1 1.119586e-03 2.145941e-06 ; 0.352447 1.460283e-01 5.551238e-01 3.244725e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 417 429 - OD1_Lyso_53 CB_Lyso_55 1 1.096301e-03 2.091799e-06 ; 0.352180 1.436414e-01 4.160996e-01 2.547668e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 417 430 - OD1_Lyso_53 CG_Lyso_55 1 6.243265e-04 5.322347e-07 ; 0.307928 1.830882e-01 3.881189e-01 1.103521e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 417 431 - OD1_Lyso_53 OD1_Lyso_55 1 2.381694e-04 1.120160e-07 ; 0.278868 1.265994e-01 4.725378e-01 4.029968e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 417 432 - OD1_Lyso_53 ND2_Lyso_55 1 1.956816e-04 6.406285e-08 ; 0.262528 1.494286e-01 3.293009e-01 1.801628e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 417 433 - OD1_Lyso_53 C_Lyso_55 1 0.000000e+00 1.247986e-06 ; 0.322120 -1.247986e-06 3.312500e-06 5.322142e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 417 434 - OD1_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 435 - OD1_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 439 - OD1_Lyso_53 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 446 - OD1_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 454 - OD1_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 461 - OD1_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 470 - OD1_Lyso_53 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 475 - OD1_Lyso_53 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 476 - OD1_Lyso_53 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 478 - OD1_Lyso_53 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 484 - OD1_Lyso_53 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 485 - OD1_Lyso_53 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 487 - OD1_Lyso_53 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 492 - OD1_Lyso_53 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 498 - OD1_Lyso_53 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 499 - OD1_Lyso_53 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 501 - OD1_Lyso_53 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 510 - OD1_Lyso_53 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 518 - OD1_Lyso_53 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 529 - OD1_Lyso_53 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 534 - OD1_Lyso_53 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 537 - OD1_Lyso_53 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 543 - OD1_Lyso_53 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 546 - OD1_Lyso_53 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 551 - OD1_Lyso_53 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 552 - OD1_Lyso_53 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 554 - OD1_Lyso_53 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 561 - OD1_Lyso_53 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 566 - OD1_Lyso_53 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 567 - OD1_Lyso_53 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 569 - OD1_Lyso_53 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 574 - OD1_Lyso_53 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 579 - OD1_Lyso_53 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 586 - OD1_Lyso_53 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 597 - OD1_Lyso_53 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 601 - OD1_Lyso_53 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 609 - OD1_Lyso_53 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 617 - OD1_Lyso_53 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 628 - OD1_Lyso_53 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 633 - OD1_Lyso_53 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 636 - OD1_Lyso_53 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 641 - OD1_Lyso_53 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 650 - OD1_Lyso_53 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 658 - OD1_Lyso_53 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 667 - OD1_Lyso_53 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 674 - OD1_Lyso_53 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 681 - OD1_Lyso_53 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 693 - OD1_Lyso_53 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 698 - OD1_Lyso_53 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 699 - OD1_Lyso_53 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 701 - OD1_Lyso_53 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 707 - OD1_Lyso_53 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 715 - OD1_Lyso_53 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 720 - OD1_Lyso_53 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 721 - OD1_Lyso_53 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 723 - OD1_Lyso_53 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 728 - OD1_Lyso_53 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 735 - OD1_Lyso_53 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 746 - OD1_Lyso_53 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 757 - OD1_Lyso_53 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 762 - OD1_Lyso_53 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 767 - OD1_Lyso_53 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 772 - OD1_Lyso_53 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 780 - OD1_Lyso_53 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 785 - OD1_Lyso_53 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 788 - OD1_Lyso_53 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 796 - OD1_Lyso_53 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 803 - OD1_Lyso_53 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 814 - OD1_Lyso_53 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 820 - OD1_Lyso_53 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 823 - OD1_Lyso_53 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 831 - OD1_Lyso_53 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 835 - OD1_Lyso_53 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 841 - OD1_Lyso_53 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 842 - OD1_Lyso_53 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 844 - OD1_Lyso_53 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 851 - OD1_Lyso_53 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 855 - OD1_Lyso_53 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 862 - OD1_Lyso_53 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 867 - OD1_Lyso_53 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 871 - OD1_Lyso_53 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 882 - OD1_Lyso_53 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 889 - OD1_Lyso_53 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 894 - OD1_Lyso_53 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 897 - OD1_Lyso_53 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 903 - OD1_Lyso_53 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 911 - OD1_Lyso_53 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 922 - OD1_Lyso_53 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 930 - OD1_Lyso_53 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 938 - OD1_Lyso_53 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 944 - OD1_Lyso_53 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 947 - OD1_Lyso_53 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 953 - OD1_Lyso_53 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 956 - OD1_Lyso_53 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 965 - OD1_Lyso_53 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 976 - OD1_Lyso_53 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 990 - OD1_Lyso_53 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 995 - OD1_Lyso_53 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 996 - OD1_Lyso_53 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 998 - OD1_Lyso_53 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1004 - OD1_Lyso_53 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1005 - OD1_Lyso_53 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1007 - OD1_Lyso_53 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1012 - OD1_Lyso_53 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1017 - OD1_Lyso_53 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1024 - OD1_Lyso_53 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1029 - OD1_Lyso_53 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1032 - OD1_Lyso_53 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1040 - OD1_Lyso_53 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1045 - OD1_Lyso_53 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1054 - OD1_Lyso_53 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1060 - OD1_Lyso_53 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1071 - OD1_Lyso_53 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1085 - OD1_Lyso_53 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1097 - OD1_Lyso_53 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1102 - OD1_Lyso_53 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1105 - OD1_Lyso_53 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1111 - OD1_Lyso_53 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1114 - OD1_Lyso_53 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1121 - OD1_Lyso_53 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1128 - OD1_Lyso_53 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1133 - OD1_Lyso_53 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1136 - OD1_Lyso_53 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1147 - OD1_Lyso_53 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1152 - OD1_Lyso_53 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1161 - OD1_Lyso_53 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1172 - OD1_Lyso_53 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1179 - OD1_Lyso_53 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1187 - OD1_Lyso_53 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1194 - OD1_Lyso_53 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1201 - OD1_Lyso_53 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1206 - OD1_Lyso_53 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1217 - OD1_Lyso_53 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1224 - OD1_Lyso_53 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1228 - OD1_Lyso_53 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1235 - OD1_Lyso_53 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1249 - OD1_Lyso_53 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1254 - OD1_Lyso_53 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1255 - OD1_Lyso_53 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1257 - OD1_Lyso_53 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1262 - OD1_Lyso_53 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 417 1274 - OD1_Lyso_53 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1283 - OD1_Lyso_53 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 417 1284 - ND2_Lyso_53 C_Lyso_53 1 0.000000e+00 2.118112e-06 ; 0.336637 -2.118112e-06 9.470293e-01 9.386311e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 418 419 - ND2_Lyso_53 O_Lyso_53 1 0.000000e+00 1.995998e-06 ; 0.334976 -1.995998e-06 5.322934e-01 2.337368e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 418 420 - ND2_Lyso_53 N_Lyso_54 1 0.000000e+00 2.275517e-06 ; 0.338654 -2.275517e-06 3.265652e-01 3.565034e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 418 421 - ND2_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.606114e-05 ; 0.398549 -1.606114e-05 3.021873e-01 2.531038e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 418 422 - ND2_Lyso_53 CB_Lyso_54 1 0.000000e+00 7.897673e-05 ; 0.455119 -7.897673e-05 3.349350e-02 8.467227e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 418 423 - ND2_Lyso_53 OG1_Lyso_54 1 0.000000e+00 2.540517e-06 ; 0.341778 -2.540517e-06 1.430000e-06 2.177220e-02 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 418 424 - ND2_Lyso_53 C_Lyso_54 1 0.000000e+00 5.050159e-06 ; 0.361917 -5.050159e-06 1.385143e-01 1.026340e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 418 426 - ND2_Lyso_53 O_Lyso_54 1 0.000000e+00 2.762198e-06 ; 0.344169 -2.762198e-06 2.200000e-05 1.085991e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 418 427 - ND2_Lyso_53 N_Lyso_55 1 5.881817e-04 7.117743e-07 ; 0.326441 1.215124e-01 2.523367e-01 2.375775e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 418 428 - ND2_Lyso_53 CA_Lyso_55 1 1.900683e-03 9.425200e-06 ; 0.412949 9.582280e-02 3.875839e-01 6.013677e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 418 429 - ND2_Lyso_53 CB_Lyso_55 1 1.840554e-03 8.251991e-06 ; 0.406071 1.026309e-01 3.326922e-01 4.521911e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 418 430 - ND2_Lyso_53 CG_Lyso_55 1 5.365578e-04 5.385683e-07 ; 0.316425 1.336387e-01 3.865567e-01 2.874959e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 418 431 - ND2_Lyso_53 OD1_Lyso_55 1 1.642812e-04 4.767839e-08 ; 0.257309 1.415124e-01 3.468623e-01 2.213513e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 418 432 - ND2_Lyso_53 ND2_Lyso_55 1 3.234561e-04 2.002023e-07 ; 0.291928 1.306477e-01 3.922090e-01 3.091685e-02 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 418 433 - ND2_Lyso_53 C_Lyso_55 1 0.000000e+00 2.395492e-06 ; 0.340108 -2.395492e-06 6.154000e-05 9.071442e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 418 434 - C_Lyso_53 OG1_Lyso_54 1 0.000000e+00 9.121916e-06 ; 0.380196 -9.121916e-06 9.965736e-01 8.416324e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 419 424 - C_Lyso_53 CG2_Lyso_54 1 0.000000e+00 5.398774e-06 ; 0.363936 -5.398774e-06 9.999988e-01 9.880938e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 419 425 - C_Lyso_53 O_Lyso_54 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.174000e-01 9.314187e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 419 427 - C_Lyso_53 N_Lyso_55 1 0.000000e+00 2.130938e-06 ; 0.336807 -2.130938e-06 9.999980e-01 9.912687e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 419 428 - C_Lyso_53 CA_Lyso_55 1 0.000000e+00 1.327408e-05 ; 0.392269 -1.327408e-05 9.997452e-01 9.211473e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 419 429 - C_Lyso_53 CB_Lyso_55 1 0.000000e+00 9.906670e-06 ; 0.382819 -9.906670e-06 4.089994e-01 2.615549e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 419 430 - C_Lyso_53 CG_Lyso_55 1 0.000000e+00 2.535111e-06 ; 0.341717 -2.535111e-06 2.443197e-01 6.777223e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 419 431 - C_Lyso_53 OD1_Lyso_55 1 0.000000e+00 6.049288e-07 ; 0.303256 -6.049288e-07 7.444920e-02 5.117836e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 419 432 - C_Lyso_53 ND2_Lyso_55 1 0.000000e+00 1.456895e-06 ; 0.326301 -1.456895e-06 2.869031e-01 8.226686e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 419 433 - O_Lyso_53 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 420 - O_Lyso_53 CB_Lyso_54 1 0.000000e+00 8.522587e-06 ; 0.378049 -8.522587e-06 9.999993e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 420 423 - O_Lyso_53 OG1_Lyso_54 1 0.000000e+00 9.217669e-07 ; 0.314088 -9.217669e-07 2.284700e-04 6.699960e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 420 424 - O_Lyso_53 CG2_Lyso_54 1 0.000000e+00 1.616712e-05 ; 0.398767 -1.616712e-05 7.397064e-01 3.230693e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 420 425 - O_Lyso_53 C_Lyso_54 1 0.000000e+00 1.578701e-06 ; 0.328492 -1.578701e-06 9.999927e-01 9.981595e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 420 426 - O_Lyso_53 O_Lyso_54 1 0.000000e+00 1.854708e-05 ; 0.403357 -1.854708e-05 9.999734e-01 9.665671e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 420 427 - O_Lyso_53 N_Lyso_55 1 0.000000e+00 2.192422e-06 ; 0.337606 -2.192422e-06 8.948724e-01 8.523220e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 420 428 - O_Lyso_53 CA_Lyso_55 1 0.000000e+00 1.305335e-05 ; 0.391721 -1.305335e-05 4.767729e-01 6.886827e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 420 429 - O_Lyso_53 CB_Lyso_55 1 0.000000e+00 7.088551e-06 ; 0.372289 -7.088551e-06 1.526070e-01 2.482684e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 420 430 - O_Lyso_53 CG_Lyso_55 1 0.000000e+00 1.618817e-06 ; 0.329180 -1.618817e-06 1.424337e-01 1.350558e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 420 431 - O_Lyso_53 OD1_Lyso_55 1 0.000000e+00 3.603520e-06 ; 0.351879 -3.603520e-06 2.676148e-01 2.851094e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 420 432 - O_Lyso_53 ND2_Lyso_55 1 0.000000e+00 1.111198e-06 ; 0.319019 -1.111198e-06 2.640478e-01 1.297931e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 420 433 - O_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 435 - O_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 439 - O_Lyso_53 O_Lyso_57 1 0.000000e+00 5.266373e-06 ; 0.363183 -5.266373e-06 1.607750e-05 2.373382e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 420 446 - O_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 454 - O_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 461 - O_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 470 - O_Lyso_53 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 475 - O_Lyso_53 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 476 - O_Lyso_53 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 478 - O_Lyso_53 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 484 - O_Lyso_53 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 485 - O_Lyso_53 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 487 - O_Lyso_53 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 492 - O_Lyso_53 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 498 - O_Lyso_53 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 499 - O_Lyso_53 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 501 - O_Lyso_53 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 510 - O_Lyso_53 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 518 - O_Lyso_53 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 529 - O_Lyso_53 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 534 - O_Lyso_53 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 537 - O_Lyso_53 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 543 - O_Lyso_53 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 546 - O_Lyso_53 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 551 - O_Lyso_53 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 552 - O_Lyso_53 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 554 - O_Lyso_53 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 561 - O_Lyso_53 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 566 - O_Lyso_53 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 567 - O_Lyso_53 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 569 - O_Lyso_53 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 574 - O_Lyso_53 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 579 - O_Lyso_53 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 586 - O_Lyso_53 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 597 - O_Lyso_53 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 601 - O_Lyso_53 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 609 - O_Lyso_53 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 617 - O_Lyso_53 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 628 - O_Lyso_53 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 633 - O_Lyso_53 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 636 - O_Lyso_53 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 641 - O_Lyso_53 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 650 - O_Lyso_53 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 658 - O_Lyso_53 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 667 - O_Lyso_53 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 674 - O_Lyso_53 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 681 - O_Lyso_53 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 693 - O_Lyso_53 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 698 - O_Lyso_53 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 699 - O_Lyso_53 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 701 - O_Lyso_53 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 707 - O_Lyso_53 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 715 - O_Lyso_53 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 720 - O_Lyso_53 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 721 - O_Lyso_53 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 723 - O_Lyso_53 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 728 - O_Lyso_53 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 735 - O_Lyso_53 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 746 - O_Lyso_53 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 757 - O_Lyso_53 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 762 - O_Lyso_53 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 767 - O_Lyso_53 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 772 - O_Lyso_53 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 780 - O_Lyso_53 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 785 - O_Lyso_53 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 788 - O_Lyso_53 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 796 - O_Lyso_53 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 803 - O_Lyso_53 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 814 - O_Lyso_53 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 820 - O_Lyso_53 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 823 - O_Lyso_53 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 831 - O_Lyso_53 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 835 - O_Lyso_53 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 841 - O_Lyso_53 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 842 - O_Lyso_53 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 844 - O_Lyso_53 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 851 - O_Lyso_53 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 855 - O_Lyso_53 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 862 - O_Lyso_53 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 867 - O_Lyso_53 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 871 - O_Lyso_53 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 882 - O_Lyso_53 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 889 - O_Lyso_53 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 894 - O_Lyso_53 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 897 - O_Lyso_53 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 903 - O_Lyso_53 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 911 - O_Lyso_53 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 922 - O_Lyso_53 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 930 - O_Lyso_53 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 938 - O_Lyso_53 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 944 - O_Lyso_53 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 947 - O_Lyso_53 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 953 - O_Lyso_53 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 956 - O_Lyso_53 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 965 - O_Lyso_53 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 976 - O_Lyso_53 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 990 - O_Lyso_53 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 995 - O_Lyso_53 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 996 - O_Lyso_53 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 998 - O_Lyso_53 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1004 - O_Lyso_53 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1005 - O_Lyso_53 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1007 - O_Lyso_53 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1012 - O_Lyso_53 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1017 - O_Lyso_53 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1024 - O_Lyso_53 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1029 - O_Lyso_53 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1032 - O_Lyso_53 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1040 - O_Lyso_53 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1045 - O_Lyso_53 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1054 - O_Lyso_53 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1060 - O_Lyso_53 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1071 - O_Lyso_53 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1085 - O_Lyso_53 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1097 - O_Lyso_53 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1102 - O_Lyso_53 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1105 - O_Lyso_53 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1111 - O_Lyso_53 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1114 - O_Lyso_53 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1121 - O_Lyso_53 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1128 - O_Lyso_53 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1133 - O_Lyso_53 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1136 - O_Lyso_53 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1147 - O_Lyso_53 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1152 - O_Lyso_53 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1161 - O_Lyso_53 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1172 - O_Lyso_53 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1179 - O_Lyso_53 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1187 - O_Lyso_53 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1194 - O_Lyso_53 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1201 - O_Lyso_53 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1206 - O_Lyso_53 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1217 - O_Lyso_53 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1224 - O_Lyso_53 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1228 - O_Lyso_53 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1235 - O_Lyso_53 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1249 - O_Lyso_53 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1254 - O_Lyso_53 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1255 - O_Lyso_53 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1257 - O_Lyso_53 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1262 - O_Lyso_53 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 420 1274 - O_Lyso_53 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1283 - O_Lyso_53 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 420 1284 - N_Lyso_54 CA_Lyso_55 1 0.000000e+00 4.294633e-06 ; 0.357062 -4.294633e-06 1.000000e+00 9.999383e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 421 429 - N_Lyso_54 CB_Lyso_55 1 0.000000e+00 4.899404e-06 ; 0.361004 -4.899404e-06 5.328960e-01 2.220467e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 421 430 - N_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.909520e-06 ; 0.333742 -1.909520e-06 7.933541e-02 2.639435e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 421 431 - N_Lyso_54 OD1_Lyso_55 1 0.000000e+00 1.122637e-06 ; 0.319291 -1.122637e-06 1.579586e-02 2.333982e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 421 432 - N_Lyso_54 ND2_Lyso_55 1 8.688210e-04 2.669195e-06 ; 0.381278 7.070016e-02 1.275728e-01 3.226218e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 421 433 - N_Lyso_54 C_Lyso_55 1 0.000000e+00 1.234892e-06 ; 0.321837 -1.234892e-06 2.032650e-04 3.246270e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 421 434 - N_Lyso_54 N_Lyso_56 1 0.000000e+00 2.746027e-07 ; 0.283939 -2.746027e-07 2.108680e-03 1.073760e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 421 436 - CA_Lyso_54 CB_Lyso_55 1 0.000000e+00 2.729465e-05 ; 0.416556 -2.729465e-05 9.999955e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 422 430 - CA_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.251544e-05 ; 0.390350 -1.251544e-05 6.105249e-01 6.475018e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 422 431 - CA_Lyso_54 OD1_Lyso_55 1 0.000000e+00 8.679691e-06 ; 0.378624 -8.679691e-06 1.935155e-01 3.261571e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 422 432 - CA_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.078687e-05 ; 0.385545 -1.078687e-05 4.334966e-01 3.540079e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 422 433 - CA_Lyso_54 C_Lyso_55 1 0.000000e+00 7.972220e-06 ; 0.375951 -7.972220e-06 9.999990e-01 9.999940e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 422 434 - CA_Lyso_54 O_Lyso_55 1 0.000000e+00 6.353973e-05 ; 0.446945 -6.353973e-05 3.402209e-02 6.471244e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 422 435 - CA_Lyso_54 N_Lyso_56 1 0.000000e+00 2.048229e-06 ; 0.335698 -2.048229e-06 9.999899e-01 4.734977e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 422 436 - CA_Lyso_54 CA_Lyso_56 1 2.861450e-03 2.827032e-05 ; 0.463224 7.240718e-02 9.998796e-01 2.446062e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 422 437 - CA_Lyso_54 C_Lyso_56 1 1.113804e-02 1.283093e-04 ; 0.475235 2.417128e-01 8.500158e-01 7.729598e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 422 438 - CA_Lyso_54 N_Lyso_57 1 5.757662e-03 2.727134e-05 ; 0.409805 3.038966e-01 9.977192e-01 2.707665e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 422 440 - CA_Lyso_54 CA_Lyso_57 1 1.086795e-02 1.344044e-04 ; 0.480888 2.196958e-01 9.998797e-01 1.395121e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 422 441 - CA_Lyso_54 CB_Lyso_57 1 1.424044e-02 3.276264e-04 ; 0.533305 1.547418e-01 8.631595e-01 4.258856e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 422 442 - CA_Lyso_54 CG1_Lyso_57 1 7.125785e-03 1.195131e-04 ; 0.505938 1.062160e-01 1.840727e-01 2.333421e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 422 443 - CA_Lyso_54 CG2_Lyso_57 1 0.000000e+00 1.247307e-04 ; 0.472786 -1.247307e-04 1.359053e-01 4.539577e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 422 444 - CA_Lyso_54 C_Lyso_57 1 9.978575e-03 7.326132e-05 ; 0.440860 3.397836e-01 9.958001e-01 6.747800e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 422 445 - CA_Lyso_54 O_Lyso_57 1 2.349551e-03 4.358649e-06 ; 0.350532 3.166344e-01 9.993180e-01 2.116993e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 422 446 - CA_Lyso_54 CA_Lyso_58 1 3.785617e-02 1.104104e-03 ; 0.554812 3.244915e-01 7.396569e-01 9.935825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 422 448 - CA_Lyso_54 CB_Lyso_58 1 2.313543e-02 7.585501e-04 ; 0.565741 1.764050e-01 1.687530e-01 5.463962e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 422 449 - CA_Lyso_54 CG2_Lyso_58 1 1.282047e-02 1.748976e-04 ; 0.488817 2.349437e-01 7.482052e-01 7.760962e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 422 451 - CB_Lyso_54 CA_Lyso_55 1 0.000000e+00 4.574955e-05 ; 0.434876 -4.574955e-05 9.999942e-01 9.999983e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 423 429 - CB_Lyso_54 CB_Lyso_55 1 0.000000e+00 4.179950e-05 ; 0.431616 -4.179950e-05 9.996034e-01 9.323670e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 423 430 - CB_Lyso_54 CG_Lyso_55 1 0.000000e+00 9.867088e-06 ; 0.382692 -9.867088e-06 2.551070e-03 1.361107e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 423 431 - CB_Lyso_54 OD1_Lyso_55 1 0.000000e+00 5.872298e-06 ; 0.366494 -5.872298e-06 5.766000e-05 7.993164e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 423 432 - CB_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.834209e-04 ; 0.488226 -1.834209e-04 1.018360e-02 8.971624e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 423 433 - CB_Lyso_54 C_Lyso_55 1 0.000000e+00 5.298529e-06 ; 0.363368 -5.298529e-06 1.000000e+00 7.505732e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 423 434 - CB_Lyso_54 O_Lyso_55 1 0.000000e+00 4.002256e-06 ; 0.354970 -4.002256e-06 2.590245e-03 3.208819e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 423 435 - CB_Lyso_54 N_Lyso_56 1 5.628202e-04 9.536746e-07 ; 0.345280 8.303842e-02 1.000000e+00 1.989476e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 423 436 - CB_Lyso_54 CA_Lyso_56 1 1.742766e-03 8.138633e-06 ; 0.408839 9.329678e-02 9.999563e-01 1.629625e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 423 437 - CB_Lyso_54 C_Lyso_56 1 3.836860e-03 2.040457e-05 ; 0.417791 1.803701e-01 9.922146e-01 2.974243e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 423 438 - CB_Lyso_54 O_Lyso_56 1 0.000000e+00 5.760860e-05 ; 0.443310 -5.760860e-05 1.348899e-02 4.465390e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 423 439 - CB_Lyso_54 N_Lyso_57 1 2.512594e-03 5.649204e-06 ; 0.361946 2.793813e-01 9.994287e-01 4.368882e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 423 440 - CB_Lyso_54 CA_Lyso_57 1 5.391700e-03 3.878181e-05 ; 0.439357 1.873973e-01 9.999908e-01 2.614697e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 423 441 - CB_Lyso_54 CB_Lyso_57 1 1.282825e-02 2.744289e-04 ; 0.526878 1.499150e-01 8.997627e-01 4.876320e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 423 442 - CB_Lyso_54 CG1_Lyso_57 1 0.000000e+00 2.398160e-04 ; 0.499256 -2.398160e-04 9.645926e-02 2.703489e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 423 443 - CB_Lyso_54 CG2_Lyso_57 1 0.000000e+00 3.461916e-04 ; 0.514766 -3.461916e-04 6.850270e-02 4.444636e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 423 444 - CB_Lyso_54 C_Lyso_57 1 4.239308e-03 1.480145e-05 ; 0.389495 3.035469e-01 9.995713e-01 2.731200e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 423 445 - CB_Lyso_54 O_Lyso_57 1 1.009801e-03 9.991173e-07 ; 0.315668 2.551496e-01 9.993657e-01 6.998100e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 423 446 - CB_Lyso_54 N_Lyso_58 1 1.128285e-02 9.956752e-05 ; 0.454586 3.196394e-01 6.730604e-01 9.322375e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 423 447 - CB_Lyso_54 CA_Lyso_58 1 1.205933e-02 1.650419e-04 ; 0.489078 2.202886e-01 9.989977e-01 1.377915e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 423 448 - CB_Lyso_54 CB_Lyso_58 1 1.195372e-02 1.833588e-04 ; 0.498463 1.948250e-01 9.944708e-01 2.250559e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 423 449 - CB_Lyso_54 CG1_Lyso_58 1 0.000000e+00 4.078761e-04 ; 0.521848 -4.078761e-04 1.121353e-02 2.805529e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 423 450 - CB_Lyso_54 CG2_Lyso_58 1 2.245797e-03 6.534396e-06 ; 0.377838 1.929637e-01 9.999193e-01 2.346294e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 423 451 - CB_Lyso_54 CD_Lyso_62 1 0.000000e+00 1.570737e-05 ; 0.397810 -1.570737e-05 3.503500e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 423 483 - CB_Lyso_54 OE1_Lyso_62 1 0.000000e+00 3.686560e-06 ; 0.352548 -3.686560e-06 7.107200e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 423 484 - CB_Lyso_54 OE2_Lyso_62 1 0.000000e+00 3.686560e-06 ; 0.352548 -3.686560e-06 7.107200e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 423 485 - OG1_Lyso_54 O_Lyso_54 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 9.906092e-01 7.565609e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 424 427 - OG1_Lyso_54 N_Lyso_55 1 0.000000e+00 9.490768e-07 ; 0.314853 -9.490768e-07 9.986186e-01 6.734299e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 424 428 - OG1_Lyso_54 CA_Lyso_55 1 0.000000e+00 2.882917e-06 ; 0.345398 -2.882917e-06 9.967772e-01 5.030838e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 424 429 - OG1_Lyso_54 CB_Lyso_55 1 0.000000e+00 3.303867e-06 ; 0.349343 -3.303867e-06 5.925750e-05 6.334856e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 424 430 - OG1_Lyso_54 C_Lyso_55 1 9.953438e-04 2.242120e-06 ; 0.362060 1.104657e-01 7.219451e-01 8.425954e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 424 434 - OG1_Lyso_54 N_Lyso_56 1 2.543335e-04 9.976790e-08 ; 0.270561 1.620900e-01 9.548449e-01 4.083937e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 424 436 - OG1_Lyso_54 CA_Lyso_56 1 8.776077e-04 1.161175e-06 ; 0.331334 1.658224e-01 8.949444e-01 3.559770e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 424 437 - OG1_Lyso_54 C_Lyso_56 1 2.317261e-03 5.966451e-06 ; 0.370217 2.249955e-01 5.357030e-01 6.742667e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 424 438 - OG1_Lyso_54 O_Lyso_56 1 0.000000e+00 6.389687e-07 ; 0.304642 -6.389687e-07 4.176500e-05 1.400044e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 424 439 - OG1_Lyso_54 N_Lyso_57 1 2.022072e-03 3.343458e-06 ; 0.343874 3.057294e-01 5.135515e-01 9.975500e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 424 440 - OG1_Lyso_54 CA_Lyso_57 1 7.132307e-03 5.587645e-05 ; 0.445656 2.275994e-01 3.129941e-01 3.745017e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 424 441 - OG1_Lyso_54 CB_Lyso_57 1 0.000000e+00 8.761475e-06 ; 0.378921 -8.761475e-06 5.098675e-04 1.152802e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 424 442 - OG1_Lyso_54 C_Lyso_57 1 1.052624e-03 2.219836e-06 ; 0.358103 1.247860e-01 1.522344e-02 7.521850e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 424 445 - OG1_Lyso_54 O_Lyso_57 1 1.579572e-04 6.103400e-08 ; 0.269881 1.021991e-01 2.252872e-02 3.087895e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 424 446 - OG1_Lyso_54 N_Lyso_58 1 0.000000e+00 8.335525e-07 ; 0.311466 -8.335525e-07 2.447925e-04 1.274875e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 424 447 - OG1_Lyso_54 CA_Lyso_58 1 0.000000e+00 5.972664e-06 ; 0.367012 -5.972664e-06 2.249530e-03 2.955950e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 424 448 - OG1_Lyso_54 CB_Lyso_58 1 0.000000e+00 3.821082e-06 ; 0.353603 -3.821082e-06 2.460482e-03 6.921620e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 424 449 - OG1_Lyso_54 CG2_Lyso_58 1 2.438480e-03 8.543502e-06 ; 0.389720 1.739973e-01 2.986771e-01 1.013423e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 424 451 - CG2_Lyso_54 O_Lyso_54 1 0.000000e+00 2.148592e-05 ; 0.408331 -2.148592e-05 9.917379e-01 9.105431e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 425 427 - CG2_Lyso_54 N_Lyso_55 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.686216e-01 9.674336e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 425 428 - CG2_Lyso_54 CA_Lyso_55 1 0.000000e+00 3.753084e-04 ; 0.518242 -3.753084e-04 2.749205e-01 6.522798e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 425 429 - CG2_Lyso_54 C_Lyso_55 1 0.000000e+00 5.498528e-06 ; 0.364491 -5.498528e-06 4.400550e-04 2.219493e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 425 434 - CG2_Lyso_54 N_Lyso_56 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 3.162833e-02 7.815996e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 425 436 - CG2_Lyso_54 CA_Lyso_56 1 0.000000e+00 1.297522e-04 ; 0.474343 -1.297522e-04 1.141290e-01 7.967977e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 425 437 - CG2_Lyso_54 C_Lyso_56 1 0.000000e+00 2.318812e-05 ; 0.410934 -2.318812e-05 5.366517e-03 2.162309e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 425 438 - CG2_Lyso_54 O_Lyso_56 1 0.000000e+00 4.069793e-06 ; 0.355466 -4.069793e-06 5.580000e-06 2.879838e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 425 439 - CG2_Lyso_54 N_Lyso_57 1 3.626876e-03 1.931799e-05 ; 0.417899 1.702329e-01 7.019009e-02 2.562450e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 425 440 - CG2_Lyso_54 CA_Lyso_57 1 1.151546e-02 1.916597e-04 ; 0.505291 1.729704e-01 4.555598e-01 1.576908e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 425 441 - CG2_Lyso_54 CB_Lyso_57 1 0.000000e+00 2.227583e-05 ; 0.409562 -2.227583e-05 7.849825e-04 2.613819e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 425 442 - CG2_Lyso_54 CG1_Lyso_57 1 0.000000e+00 1.654334e-05 ; 0.399532 -1.654334e-05 3.730250e-05 1.669774e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 425 443 - CG2_Lyso_54 C_Lyso_57 1 6.772086e-03 4.188871e-05 ; 0.428446 2.737083e-01 5.823868e-01 2.842752e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 425 445 - CG2_Lyso_54 O_Lyso_57 1 1.769333e-03 2.935168e-06 ; 0.344062 2.666406e-01 8.236059e-01 4.612472e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 425 446 - CG2_Lyso_54 N_Lyso_58 1 3.143046e-03 1.841417e-05 ; 0.424587 1.341188e-01 1.825275e-02 5.999650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 425 447 - CG2_Lyso_54 CA_Lyso_58 1 1.120396e-02 1.355215e-04 ; 0.479115 2.315661e-01 8.952134e-01 9.916203e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 425 448 - CG2_Lyso_54 CB_Lyso_58 1 8.609866e-03 9.181128e-05 ; 0.469155 2.018537e-01 9.373962e-01 1.850394e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 425 449 - CG2_Lyso_54 CG1_Lyso_58 1 0.000000e+00 2.146719e-05 ; 0.408302 -2.146719e-05 2.958500e-04 2.222077e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 425 450 - CG2_Lyso_54 CG2_Lyso_58 1 1.334437e-03 2.188725e-06 ; 0.343412 2.033971e-01 9.994262e-01 1.914510e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 425 451 - CG2_Lyso_54 CB_Lyso_62 1 0.000000e+00 2.252698e-05 ; 0.409945 -2.252698e-05 2.427500e-06 2.497650e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 425 481 - CG2_Lyso_54 CG_Lyso_62 1 0.000000e+00 1.516210e-05 ; 0.396640 -1.516210e-05 1.662850e-04 2.499425e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 425 482 - CG2_Lyso_54 CD_Lyso_62 1 5.486093e-03 4.436390e-05 ; 0.448017 1.696042e-01 3.639182e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 425 483 - CG2_Lyso_54 OE1_Lyso_62 1 1.805742e-03 6.671146e-06 ; 0.393179 1.221943e-01 1.447524e-02 2.436750e-05 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 425 484 - CG2_Lyso_54 OE2_Lyso_62 1 1.805742e-03 6.671146e-06 ; 0.393179 1.221943e-01 1.447524e-02 2.436750e-05 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 425 485 - C_Lyso_54 CG_Lyso_55 1 0.000000e+00 2.247730e-06 ; 0.338308 -2.247730e-06 9.959003e-01 9.462042e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 426 431 - C_Lyso_54 OD1_Lyso_55 1 0.000000e+00 9.676143e-07 ; 0.315361 -9.676143e-07 3.522939e-01 4.214172e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 426 432 - C_Lyso_54 ND2_Lyso_55 1 0.000000e+00 2.127224e-06 ; 0.336758 -2.127224e-06 5.554350e-01 5.061092e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 426 433 - C_Lyso_54 O_Lyso_55 1 0.000000e+00 6.172023e-06 ; 0.368018 -6.172023e-06 9.986577e-01 9.060686e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 426 435 - C_Lyso_54 N_Lyso_56 1 0.000000e+00 6.295371e-07 ; 0.304265 -6.295371e-07 1.000000e+00 9.375762e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 426 436 - C_Lyso_54 CA_Lyso_56 1 0.000000e+00 2.077225e-06 ; 0.336091 -2.077225e-06 9.999930e-01 5.225819e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 426 437 - C_Lyso_54 C_Lyso_56 1 3.315515e-03 1.492367e-05 ; 0.406338 1.841477e-01 9.776229e-01 2.722951e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 426 438 - C_Lyso_54 N_Lyso_57 1 1.508809e-03 2.301794e-06 ; 0.339291 2.472533e-01 9.998029e-01 8.163093e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 426 440 - C_Lyso_54 CA_Lyso_57 1 5.246161e-03 3.049463e-05 ; 0.424030 2.256315e-01 9.998122e-01 1.242954e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 426 441 - C_Lyso_54 CB_Lyso_57 1 6.315153e-03 5.646451e-05 ; 0.455581 1.765762e-01 9.065496e-01 2.925509e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 426 442 - C_Lyso_54 CG1_Lyso_57 1 2.969769e-03 1.604701e-05 ; 0.418901 1.374015e-01 2.418673e-01 1.671932e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 426 443 - C_Lyso_54 CG2_Lyso_57 1 2.119041e-03 1.174115e-05 ; 0.420657 9.561104e-02 2.266271e-01 3.530811e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 426 444 - C_Lyso_54 C_Lyso_57 1 7.172243e-03 3.880336e-05 ; 0.418989 3.314215e-01 8.463587e-01 2.026125e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 426 445 - C_Lyso_54 O_Lyso_57 1 2.422527e-03 4.323672e-06 ; 0.348282 3.393319e-01 9.870929e-01 4.879175e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 426 446 - C_Lyso_54 CA_Lyso_58 1 0.000000e+00 2.161432e-05 ; 0.408534 -2.161432e-05 1.758000e-05 2.125950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 426 448 - C_Lyso_54 CG2_Lyso_58 1 0.000000e+00 5.282775e-06 ; 0.363278 -5.282775e-06 9.615675e-04 2.094947e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 426 451 - O_Lyso_54 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 427 - O_Lyso_54 CB_Lyso_55 1 0.000000e+00 2.045539e-06 ; 0.335661 -2.045539e-06 9.999911e-01 9.999932e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 427 430 - O_Lyso_54 CG_Lyso_55 1 0.000000e+00 8.840664e-07 ; 0.312997 -8.840664e-07 5.991899e-01 3.999319e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 427 431 - O_Lyso_54 OD1_Lyso_55 1 0.000000e+00 1.976252e-06 ; 0.334698 -1.976252e-06 3.342695e-01 5.181985e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 427 432 - O_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.983310e-06 ; 0.334798 -1.983310e-06 2.874962e-01 2.060217e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 427 433 - O_Lyso_54 C_Lyso_55 1 0.000000e+00 4.427933e-07 ; 0.295472 -4.427933e-07 9.999960e-01 9.808856e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 427 434 - O_Lyso_54 O_Lyso_55 1 0.000000e+00 3.870593e-06 ; 0.353982 -3.870593e-06 1.000000e+00 8.771805e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 427 435 - O_Lyso_54 N_Lyso_56 1 0.000000e+00 9.614791e-07 ; 0.315194 -9.614791e-07 9.999530e-01 6.019426e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 427 436 - O_Lyso_54 CA_Lyso_56 1 0.000000e+00 1.784561e-06 ; 0.331865 -1.784561e-06 9.939032e-01 3.107916e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 427 437 - O_Lyso_54 C_Lyso_56 1 1.366308e-03 2.680646e-06 ; 0.353820 1.740996e-01 9.542606e-01 3.231411e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 427 438 - O_Lyso_54 O_Lyso_56 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.260734e-01 1.318411e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 427 439 - O_Lyso_54 N_Lyso_57 1 2.821733e-04 9.417824e-08 ; 0.263374 2.113593e-01 9.995981e-01 1.640179e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 427 440 - O_Lyso_54 CA_Lyso_57 1 1.033893e-03 1.397124e-06 ; 0.332501 1.912741e-01 9.999028e-01 2.424621e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 427 441 - O_Lyso_54 CB_Lyso_57 1 1.131543e-03 1.851669e-06 ; 0.343280 1.728695e-01 9.984188e-01 3.462789e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 427 442 - O_Lyso_54 CG1_Lyso_57 1 4.637621e-04 3.807067e-07 ; 0.305996 1.412342e-01 2.896135e-01 1.858200e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 427 443 - O_Lyso_54 CG2_Lyso_57 1 5.255103e-04 5.014848e-07 ; 0.313771 1.376717e-01 5.110567e-01 3.514215e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 427 444 - O_Lyso_54 C_Lyso_57 1 2.020779e-03 3.006179e-06 ; 0.337870 3.395961e-01 9.921770e-01 7.566800e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 427 445 - O_Lyso_54 O_Lyso_57 1 3.623091e-04 1.435250e-07 ; 0.271003 2.286499e-01 1.000000e+00 1.172320e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 427 446 - O_Lyso_54 N_Lyso_58 1 0.000000e+00 6.761866e-07 ; 0.306083 -6.761866e-07 9.007500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 427 447 - O_Lyso_54 CA_Lyso_58 1 0.000000e+00 4.183674e-06 ; 0.356284 -4.183674e-06 1.281827e-03 2.518575e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 427 448 - O_Lyso_54 CB_Lyso_58 1 0.000000e+00 7.860355e-06 ; 0.375509 -7.860355e-06 3.682500e-06 1.149047e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 427 449 - O_Lyso_54 CG2_Lyso_58 1 0.000000e+00 1.763288e-06 ; 0.331533 -1.763288e-06 9.695525e-04 3.031105e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 427 451 - O_Lyso_54 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 454 - O_Lyso_54 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 461 - O_Lyso_54 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 470 - O_Lyso_54 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 475 - O_Lyso_54 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 476 - O_Lyso_54 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 478 - O_Lyso_54 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 484 - O_Lyso_54 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 485 - O_Lyso_54 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 487 - O_Lyso_54 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 492 - O_Lyso_54 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 498 - O_Lyso_54 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 499 - O_Lyso_54 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 501 - O_Lyso_54 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 510 - O_Lyso_54 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 518 - O_Lyso_54 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 529 - O_Lyso_54 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 534 - O_Lyso_54 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 537 - O_Lyso_54 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 543 - O_Lyso_54 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 546 - O_Lyso_54 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 551 - O_Lyso_54 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 552 - O_Lyso_54 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 554 - O_Lyso_54 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 561 - O_Lyso_54 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 566 - O_Lyso_54 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 567 - O_Lyso_54 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 569 - O_Lyso_54 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 574 - O_Lyso_54 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 579 - O_Lyso_54 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 586 - O_Lyso_54 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 597 - O_Lyso_54 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 601 - O_Lyso_54 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 609 - O_Lyso_54 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 617 - O_Lyso_54 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 628 - O_Lyso_54 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 633 - O_Lyso_54 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 636 - O_Lyso_54 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 641 - O_Lyso_54 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 650 - O_Lyso_54 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 658 - O_Lyso_54 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 667 - O_Lyso_54 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 674 - O_Lyso_54 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 681 - O_Lyso_54 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 693 - O_Lyso_54 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 698 - O_Lyso_54 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 699 - O_Lyso_54 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 701 - O_Lyso_54 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 707 - O_Lyso_54 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 715 - O_Lyso_54 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 720 - O_Lyso_54 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 721 - O_Lyso_54 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 723 - O_Lyso_54 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 728 - O_Lyso_54 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 735 - O_Lyso_54 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 746 - O_Lyso_54 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 757 - O_Lyso_54 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 762 - O_Lyso_54 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 767 - O_Lyso_54 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 772 - O_Lyso_54 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 780 - O_Lyso_54 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 785 - O_Lyso_54 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 788 - O_Lyso_54 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 796 - O_Lyso_54 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 803 - O_Lyso_54 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 814 - O_Lyso_54 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 820 - O_Lyso_54 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 823 - O_Lyso_54 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 831 - O_Lyso_54 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 835 - O_Lyso_54 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 841 - O_Lyso_54 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 842 - O_Lyso_54 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 844 - O_Lyso_54 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 851 - O_Lyso_54 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 855 - O_Lyso_54 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 862 - O_Lyso_54 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 867 - O_Lyso_54 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 871 - O_Lyso_54 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 882 - O_Lyso_54 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 889 - O_Lyso_54 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 894 - O_Lyso_54 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 897 - O_Lyso_54 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 903 - O_Lyso_54 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 911 - O_Lyso_54 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 922 - O_Lyso_54 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 930 - O_Lyso_54 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 938 - O_Lyso_54 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 944 - O_Lyso_54 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 947 - O_Lyso_54 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 953 - O_Lyso_54 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 956 - O_Lyso_54 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 965 - O_Lyso_54 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 976 - O_Lyso_54 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 990 - O_Lyso_54 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 995 - O_Lyso_54 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 996 - O_Lyso_54 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 998 - O_Lyso_54 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1004 - O_Lyso_54 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1005 - O_Lyso_54 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1007 - O_Lyso_54 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1012 - O_Lyso_54 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1017 - O_Lyso_54 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1024 - O_Lyso_54 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1029 - O_Lyso_54 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1032 - O_Lyso_54 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1040 - O_Lyso_54 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1045 - O_Lyso_54 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1054 - O_Lyso_54 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1060 - O_Lyso_54 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1071 - O_Lyso_54 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1085 - O_Lyso_54 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1097 - O_Lyso_54 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1102 - O_Lyso_54 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1105 - O_Lyso_54 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1111 - O_Lyso_54 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1114 - O_Lyso_54 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1121 - O_Lyso_54 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1128 - O_Lyso_54 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1133 - O_Lyso_54 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1136 - O_Lyso_54 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1147 - O_Lyso_54 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1152 - O_Lyso_54 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1161 - O_Lyso_54 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1172 - O_Lyso_54 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1179 - O_Lyso_54 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1187 - O_Lyso_54 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1194 - O_Lyso_54 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1201 - O_Lyso_54 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1206 - O_Lyso_54 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1217 - O_Lyso_54 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1224 - O_Lyso_54 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1228 - O_Lyso_54 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1235 - O_Lyso_54 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1249 - O_Lyso_54 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1254 - O_Lyso_54 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1255 - O_Lyso_54 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1257 - O_Lyso_54 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1262 - O_Lyso_54 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 427 1274 - O_Lyso_54 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1283 - O_Lyso_54 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 427 1284 - N_Lyso_55 OD1_Lyso_55 1 0.000000e+00 1.634896e-06 ; 0.329451 -1.634896e-06 9.270938e-01 7.107447e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 428 432 - N_Lyso_55 ND2_Lyso_55 1 0.000000e+00 2.742173e-06 ; 0.343960 -2.742173e-06 7.168126e-01 8.803508e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 428 433 - N_Lyso_55 CA_Lyso_56 1 0.000000e+00 2.309972e-06 ; 0.339079 -2.309972e-06 1.000000e+00 9.643227e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 428 437 - N_Lyso_55 C_Lyso_56 1 0.000000e+00 1.916249e-06 ; 0.333839 -1.916249e-06 8.093416e-02 2.848644e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 428 438 - N_Lyso_55 N_Lyso_57 1 2.703319e-03 9.441944e-06 ; 0.389518 1.934965e-01 5.257901e-01 1.221041e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 428 440 - N_Lyso_55 CA_Lyso_57 1 5.715464e-03 6.630439e-05 ; 0.475790 1.231688e-01 8.977628e-02 8.184617e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 428 441 - N_Lyso_55 CB_Lyso_57 1 0.000000e+00 3.052588e-05 ; 0.420458 -3.052588e-05 1.096063e-02 1.739862e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 428 442 - N_Lyso_55 CG1_Lyso_57 1 0.000000e+00 1.632789e-05 ; 0.399096 -1.632789e-05 5.426230e-03 8.335762e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 428 443 - N_Lyso_55 CG2_Lyso_57 1 0.000000e+00 1.227101e-06 ; 0.321667 -1.227101e-06 4.877992e-03 2.442248e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 428 444 - N_Lyso_55 O_Lyso_57 1 0.000000e+00 1.074099e-06 ; 0.318117 -1.074099e-06 3.750000e-07 6.678275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 428 446 - CA_Lyso_55 C_Lyso_56 1 0.000000e+00 1.495715e-05 ; 0.396191 -1.495715e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 429 438 - CA_Lyso_55 O_Lyso_56 1 0.000000e+00 8.038319e-06 ; 0.376210 -8.038319e-06 1.160250e-05 6.640556e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 429 439 - CA_Lyso_55 N_Lyso_57 1 0.000000e+00 7.719357e-06 ; 0.374943 -7.719357e-06 9.999871e-01 3.553161e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 429 440 - CA_Lyso_55 CA_Lyso_57 1 0.000000e+00 5.958828e-05 ; 0.444560 -5.958828e-05 9.999943e-01 3.553114e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 429 441 - CA_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.121805e-05 ; 0.451214 -7.121805e-05 9.869490e-01 2.801481e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 429 442 - CA_Lyso_55 CG1_Lyso_57 1 0.000000e+00 2.659369e-05 ; 0.415654 -2.659369e-05 2.738675e-01 8.734067e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 429 443 - CA_Lyso_55 CG2_Lyso_57 1 0.000000e+00 4.537473e-05 ; 0.434578 -4.537473e-05 5.763734e-01 1.890789e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 429 444 - CA_Lyso_55 C_Lyso_57 1 0.000000e+00 1.221120e-05 ; 0.389550 -1.221120e-05 1.102250e-04 3.553397e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 429 445 - CA_Lyso_55 O_Lyso_57 1 0.000000e+00 3.885912e-06 ; 0.354099 -3.885912e-06 1.896925e-04 4.495178e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 429 446 - CB_Lyso_55 CA_Lyso_56 1 0.000000e+00 4.557940e-05 ; 0.434741 -4.557940e-05 9.999989e-01 9.999976e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 430 437 - CB_Lyso_55 C_Lyso_56 1 0.000000e+00 6.008212e-05 ; 0.444866 -6.008212e-05 6.426023e-02 4.708577e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 430 438 - CB_Lyso_55 N_Lyso_57 1 0.000000e+00 1.845982e-05 ; 0.403199 -1.845982e-05 2.567982e-01 1.516767e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 430 440 - CB_Lyso_55 CA_Lyso_57 1 0.000000e+00 1.137432e-04 ; 0.469167 -1.137432e-04 3.526102e-01 1.538548e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 430 441 - CB_Lyso_55 CB_Lyso_57 1 5.037156e-03 8.289144e-05 ; 0.504337 7.652460e-02 5.686340e-01 1.284047e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 430 442 - CB_Lyso_55 CG1_Lyso_57 1 1.886627e-03 1.103496e-05 ; 0.424470 8.063824e-02 2.205883e-01 4.598231e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 430 443 - CB_Lyso_55 CG2_Lyso_57 1 1.789697e-03 1.134533e-05 ; 0.430203 7.058003e-02 3.629763e-01 9.200858e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 430 444 - CG_Lyso_55 O_Lyso_55 1 0.000000e+00 4.369339e-07 ; 0.295144 -4.369339e-07 9.673596e-01 6.953211e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 431 435 - CG_Lyso_55 N_Lyso_56 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.762462e-01 8.002390e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 431 436 - CG_Lyso_55 CA_Lyso_56 1 0.000000e+00 1.001985e-04 ; 0.464236 -1.001985e-04 1.739941e-02 3.566499e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 431 437 - CG_Lyso_55 C_Lyso_56 1 0.000000e+00 3.626945e-06 ; 0.352070 -3.626945e-06 1.497250e-05 7.945602e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 431 438 - CG_Lyso_55 N_Lyso_57 1 0.000000e+00 8.500227e-07 ; 0.311975 -8.500227e-07 9.567400e-04 1.575754e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 431 440 - CG_Lyso_55 CA_Lyso_57 1 0.000000e+00 5.304018e-06 ; 0.363399 -5.304018e-06 3.185825e-03 2.286890e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 431 441 - CG_Lyso_55 CB_Lyso_57 1 0.000000e+00 5.149174e-05 ; 0.439182 -5.149174e-05 6.827795e-03 3.418953e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 431 442 - CG_Lyso_55 CG1_Lyso_57 1 0.000000e+00 2.312986e-05 ; 0.410848 -2.312986e-05 6.476672e-03 1.859423e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 431 443 - CG_Lyso_55 CG2_Lyso_57 1 0.000000e+00 2.626241e-05 ; 0.415220 -2.626241e-05 1.548144e-02 4.305377e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 431 444 - OD1_Lyso_55 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 432 - OD1_Lyso_55 C_Lyso_55 1 0.000000e+00 1.279133e-06 ; 0.322782 -1.279133e-06 7.197150e-01 6.801490e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 432 434 - OD1_Lyso_55 O_Lyso_55 1 0.000000e+00 9.989859e-07 ; 0.316201 -9.989859e-07 7.541069e-01 5.470768e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 432 435 - OD1_Lyso_55 N_Lyso_56 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 8.564998e-02 2.753513e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 432 436 - OD1_Lyso_55 CA_Lyso_56 1 0.000000e+00 1.927351e-06 ; 0.334000 -1.927351e-06 2.743680e-03 1.713235e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 432 437 - OD1_Lyso_55 C_Lyso_56 1 0.000000e+00 9.218847e-07 ; 0.314092 -9.218847e-07 7.177500e-05 4.163183e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 432 438 - OD1_Lyso_55 O_Lyso_56 1 0.000000e+00 1.402942e-05 ; 0.394082 -1.402942e-05 3.500000e-05 1.282340e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 432 439 - OD1_Lyso_55 N_Lyso_57 1 0.000000e+00 5.794734e-07 ; 0.302171 -5.794734e-07 1.502525e-04 8.582357e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 432 440 - OD1_Lyso_55 CA_Lyso_57 1 0.000000e+00 2.890449e-06 ; 0.345473 -2.890449e-06 3.406750e-04 1.237556e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 432 441 - OD1_Lyso_55 CB_Lyso_57 1 0.000000e+00 3.676987e-06 ; 0.352472 -3.676987e-06 1.524227e-03 1.736015e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 432 442 - OD1_Lyso_55 CG1_Lyso_57 1 0.000000e+00 1.665686e-06 ; 0.329964 -1.665686e-06 2.483975e-04 7.858237e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 432 443 - OD1_Lyso_55 CG2_Lyso_57 1 0.000000e+00 4.772241e-06 ; 0.360214 -4.772241e-06 1.580487e-03 1.590761e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 432 444 - OD1_Lyso_55 C_Lyso_57 1 0.000000e+00 1.882720e-06 ; 0.333349 -1.882720e-06 5.950000e-07 2.756660e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 432 445 - OD1_Lyso_55 O_Lyso_57 1 0.000000e+00 7.180545e-06 ; 0.372689 -7.180545e-06 7.750975e-04 2.364561e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 432 446 - OD1_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 454 - OD1_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 461 - OD1_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 470 - OD1_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 475 - OD1_Lyso_55 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 476 - OD1_Lyso_55 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 478 - OD1_Lyso_55 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 484 - OD1_Lyso_55 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 485 - OD1_Lyso_55 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 487 - OD1_Lyso_55 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 492 - OD1_Lyso_55 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 498 - OD1_Lyso_55 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 499 - OD1_Lyso_55 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 501 - OD1_Lyso_55 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 510 - OD1_Lyso_55 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 518 - OD1_Lyso_55 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 529 - OD1_Lyso_55 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 534 - OD1_Lyso_55 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 537 - OD1_Lyso_55 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 543 - OD1_Lyso_55 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 546 - OD1_Lyso_55 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 551 - OD1_Lyso_55 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 552 - OD1_Lyso_55 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 554 - OD1_Lyso_55 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 561 - OD1_Lyso_55 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 566 - OD1_Lyso_55 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 567 - OD1_Lyso_55 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 569 - OD1_Lyso_55 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 574 - OD1_Lyso_55 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 579 - OD1_Lyso_55 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 586 - OD1_Lyso_55 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 597 - OD1_Lyso_55 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 601 - OD1_Lyso_55 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 609 - OD1_Lyso_55 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 617 - OD1_Lyso_55 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 628 - OD1_Lyso_55 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 633 - OD1_Lyso_55 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 636 - OD1_Lyso_55 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 641 - OD1_Lyso_55 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 650 - OD1_Lyso_55 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 658 - OD1_Lyso_55 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 667 - OD1_Lyso_55 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 674 - OD1_Lyso_55 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 681 - OD1_Lyso_55 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 693 - OD1_Lyso_55 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 698 - OD1_Lyso_55 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 699 - OD1_Lyso_55 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 701 - OD1_Lyso_55 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 707 - OD1_Lyso_55 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 715 - OD1_Lyso_55 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 720 - OD1_Lyso_55 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 721 - OD1_Lyso_55 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 723 - OD1_Lyso_55 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 728 - OD1_Lyso_55 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 735 - OD1_Lyso_55 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 746 - OD1_Lyso_55 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 757 - OD1_Lyso_55 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 762 - OD1_Lyso_55 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 767 - OD1_Lyso_55 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 772 - OD1_Lyso_55 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 780 - OD1_Lyso_55 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 785 - OD1_Lyso_55 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 788 - OD1_Lyso_55 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 796 - OD1_Lyso_55 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 803 - OD1_Lyso_55 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 814 - OD1_Lyso_55 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 820 - OD1_Lyso_55 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 823 - OD1_Lyso_55 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 831 - OD1_Lyso_55 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 835 - OD1_Lyso_55 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 841 - OD1_Lyso_55 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 842 - OD1_Lyso_55 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 844 - OD1_Lyso_55 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 851 - OD1_Lyso_55 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 855 - OD1_Lyso_55 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 862 - OD1_Lyso_55 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 867 - OD1_Lyso_55 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 871 - OD1_Lyso_55 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 882 - OD1_Lyso_55 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 889 - OD1_Lyso_55 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 894 - OD1_Lyso_55 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 897 - OD1_Lyso_55 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 903 - OD1_Lyso_55 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 911 - OD1_Lyso_55 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 922 - OD1_Lyso_55 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 930 - OD1_Lyso_55 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 938 - OD1_Lyso_55 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 944 - OD1_Lyso_55 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 947 - OD1_Lyso_55 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 953 - OD1_Lyso_55 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 956 - OD1_Lyso_55 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 965 - OD1_Lyso_55 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 976 - OD1_Lyso_55 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 990 - OD1_Lyso_55 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 995 - OD1_Lyso_55 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 996 - OD1_Lyso_55 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 998 - OD1_Lyso_55 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1004 - OD1_Lyso_55 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1005 - OD1_Lyso_55 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1007 - OD1_Lyso_55 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1012 - OD1_Lyso_55 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1017 - OD1_Lyso_55 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1024 - OD1_Lyso_55 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1029 - OD1_Lyso_55 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1032 - OD1_Lyso_55 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1040 - OD1_Lyso_55 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1045 - OD1_Lyso_55 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1054 - OD1_Lyso_55 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1060 - OD1_Lyso_55 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1071 - OD1_Lyso_55 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1085 - OD1_Lyso_55 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1097 - OD1_Lyso_55 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1102 - OD1_Lyso_55 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1105 - OD1_Lyso_55 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1111 - OD1_Lyso_55 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1114 - OD1_Lyso_55 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1121 - OD1_Lyso_55 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1128 - OD1_Lyso_55 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1133 - OD1_Lyso_55 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1136 - OD1_Lyso_55 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1147 - OD1_Lyso_55 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1152 - OD1_Lyso_55 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1161 - OD1_Lyso_55 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1172 - OD1_Lyso_55 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1179 - OD1_Lyso_55 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1187 - OD1_Lyso_55 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1194 - OD1_Lyso_55 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1201 - OD1_Lyso_55 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1206 - OD1_Lyso_55 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1217 - OD1_Lyso_55 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1224 - OD1_Lyso_55 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1228 - OD1_Lyso_55 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1235 - OD1_Lyso_55 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1249 - OD1_Lyso_55 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1254 - OD1_Lyso_55 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1255 - OD1_Lyso_55 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1257 - OD1_Lyso_55 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1262 - OD1_Lyso_55 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 432 1274 - OD1_Lyso_55 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1283 - OD1_Lyso_55 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 432 1284 - ND2_Lyso_55 C_Lyso_55 1 0.000000e+00 1.021907e-05 ; 0.383811 -1.021907e-05 8.638472e-01 9.371736e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 433 434 - ND2_Lyso_55 O_Lyso_55 1 0.000000e+00 1.237377e-06 ; 0.321891 -1.237377e-06 3.781142e-01 2.573613e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 433 435 - ND2_Lyso_55 N_Lyso_56 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 1.031745e-02 3.867665e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 433 436 - ND2_Lyso_55 CA_Lyso_56 1 0.000000e+00 5.345583e-06 ; 0.363635 -5.345583e-06 4.756402e-03 2.074336e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 433 437 - ND2_Lyso_55 C_Lyso_56 1 0.000000e+00 2.235778e-06 ; 0.338158 -2.235778e-06 1.119375e-03 6.498081e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 433 438 - ND2_Lyso_55 N_Lyso_57 1 0.000000e+00 6.288666e-07 ; 0.304238 -6.288666e-07 4.726890e-03 1.890517e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 433 440 - ND2_Lyso_55 CA_Lyso_57 1 0.000000e+00 2.915629e-05 ; 0.418852 -2.915629e-05 6.652977e-03 3.371798e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 433 441 - ND2_Lyso_55 CB_Lyso_57 1 0.000000e+00 1.013001e-05 ; 0.383531 -1.013001e-05 1.025388e-02 3.482851e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 433 442 - ND2_Lyso_55 CG1_Lyso_57 1 0.000000e+00 6.010535e-05 ; 0.444880 -6.010535e-05 1.026095e-02 1.511948e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 433 443 - ND2_Lyso_55 CG2_Lyso_57 1 0.000000e+00 2.787763e-06 ; 0.344433 -2.787763e-06 2.383732e-02 4.023932e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 433 444 - ND2_Lyso_55 C_Lyso_57 1 0.000000e+00 2.718606e-06 ; 0.343713 -2.718606e-06 6.968000e-05 9.868040e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 433 445 - ND2_Lyso_55 O_Lyso_57 1 0.000000e+00 2.209489e-06 ; 0.337824 -2.209489e-06 6.077250e-05 1.639134e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 433 446 - C_Lyso_55 O_Lyso_56 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.713323e-01 8.777488e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 434 439 - C_Lyso_55 N_Lyso_57 1 0.000000e+00 1.221691e-06 ; 0.321549 -1.221691e-06 9.999939e-01 9.354057e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 434 440 - C_Lyso_55 CA_Lyso_57 1 0.000000e+00 7.502671e-06 ; 0.374054 -7.502671e-06 1.000000e+00 6.610691e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 434 441 - C_Lyso_55 CB_Lyso_57 1 1.950703e-03 1.356273e-05 ; 0.436877 7.014153e-02 9.972448e-01 2.549500e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 434 442 - C_Lyso_55 CG1_Lyso_57 1 1.398215e-03 6.036621e-06 ; 0.403525 8.096444e-02 3.282585e-01 6.799383e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 434 443 - C_Lyso_55 CG2_Lyso_57 1 1.199850e-03 4.600754e-06 ; 0.395625 7.822848e-02 6.926883e-01 1.513201e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 434 444 - C_Lyso_55 C_Lyso_57 1 0.000000e+00 2.399573e-06 ; 0.340156 -2.399573e-06 1.832450e-04 5.292336e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 434 445 - C_Lyso_55 O_Lyso_57 1 0.000000e+00 1.019610e-06 ; 0.316740 -1.019610e-06 2.482250e-05 4.275110e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 434 446 - O_Lyso_55 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 435 - O_Lyso_55 C_Lyso_56 1 0.000000e+00 8.566205e-07 ; 0.312176 -8.566205e-07 9.999853e-01 9.977785e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 435 438 - O_Lyso_55 O_Lyso_56 1 0.000000e+00 3.814117e-05 ; 0.428334 -3.814117e-05 9.992945e-01 9.661109e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 435 439 - O_Lyso_55 N_Lyso_57 1 0.000000e+00 6.598884e-07 ; 0.305461 -6.598884e-07 9.967217e-01 4.701058e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 435 440 - O_Lyso_55 CA_Lyso_57 1 0.000000e+00 3.628266e-06 ; 0.352080 -3.628266e-06 9.383087e-01 2.940082e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 435 441 - O_Lyso_55 CB_Lyso_57 1 1.680528e-03 6.007315e-06 ; 0.391026 1.175306e-01 9.054237e-01 9.210927e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 435 442 - O_Lyso_55 CG1_Lyso_57 1 8.016877e-04 1.483155e-06 ; 0.350373 1.083338e-01 3.214669e-01 3.910702e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 435 443 - O_Lyso_55 CG2_Lyso_57 1 6.183322e-04 8.494442e-07 ; 0.333415 1.125250e-01 6.759794e-01 7.579799e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 435 444 - O_Lyso_55 C_Lyso_57 1 0.000000e+00 9.472263e-07 ; 0.314802 -9.472263e-07 2.719750e-05 2.982481e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 435 445 - O_Lyso_55 O_Lyso_57 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.501760e-03 1.657577e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 435 446 - O_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 454 - O_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 461 - O_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 470 - O_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 475 - O_Lyso_55 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 476 - O_Lyso_55 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 478 - O_Lyso_55 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 484 - O_Lyso_55 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 485 - O_Lyso_55 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 487 - O_Lyso_55 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 492 - O_Lyso_55 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 498 - O_Lyso_55 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 499 - O_Lyso_55 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 501 - O_Lyso_55 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 510 - O_Lyso_55 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 518 - O_Lyso_55 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 529 - O_Lyso_55 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 534 - O_Lyso_55 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 537 - O_Lyso_55 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 543 - O_Lyso_55 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 546 - O_Lyso_55 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 551 - O_Lyso_55 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 552 - O_Lyso_55 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 554 - O_Lyso_55 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 561 - O_Lyso_55 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 566 - O_Lyso_55 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 567 - O_Lyso_55 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 569 - O_Lyso_55 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 574 - O_Lyso_55 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 579 - O_Lyso_55 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 586 - O_Lyso_55 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 597 - O_Lyso_55 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 601 - O_Lyso_55 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 609 - O_Lyso_55 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 617 - O_Lyso_55 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 628 - O_Lyso_55 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 633 - O_Lyso_55 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 636 - O_Lyso_55 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 641 - O_Lyso_55 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 650 - O_Lyso_55 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 658 - O_Lyso_55 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 667 - O_Lyso_55 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 674 - O_Lyso_55 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 681 - O_Lyso_55 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 693 - O_Lyso_55 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 698 - O_Lyso_55 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 699 - O_Lyso_55 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 701 - O_Lyso_55 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 707 - O_Lyso_55 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 715 - O_Lyso_55 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 720 - O_Lyso_55 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 721 - O_Lyso_55 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 723 - O_Lyso_55 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 728 - O_Lyso_55 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 735 - O_Lyso_55 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 746 - O_Lyso_55 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 757 - O_Lyso_55 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 762 - O_Lyso_55 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 767 - O_Lyso_55 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 772 - O_Lyso_55 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 780 - O_Lyso_55 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 785 - O_Lyso_55 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 788 - O_Lyso_55 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 796 - O_Lyso_55 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 803 - O_Lyso_55 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 814 - O_Lyso_55 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 820 - O_Lyso_55 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 823 - O_Lyso_55 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 831 - O_Lyso_55 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 835 - O_Lyso_55 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 841 - O_Lyso_55 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 842 - O_Lyso_55 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 844 - O_Lyso_55 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 851 - O_Lyso_55 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 855 - O_Lyso_55 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 862 - O_Lyso_55 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 867 - O_Lyso_55 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 871 - O_Lyso_55 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 882 - O_Lyso_55 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 889 - O_Lyso_55 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 894 - O_Lyso_55 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 897 - O_Lyso_55 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 903 - O_Lyso_55 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 911 - O_Lyso_55 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 922 - O_Lyso_55 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 930 - O_Lyso_55 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 938 - O_Lyso_55 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 944 - O_Lyso_55 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 947 - O_Lyso_55 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 953 - O_Lyso_55 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 956 - O_Lyso_55 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 965 - O_Lyso_55 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 976 - O_Lyso_55 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 990 - O_Lyso_55 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 995 - O_Lyso_55 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 996 - O_Lyso_55 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 998 - O_Lyso_55 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1004 - O_Lyso_55 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1005 - O_Lyso_55 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1007 - O_Lyso_55 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1012 - O_Lyso_55 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1017 - O_Lyso_55 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1024 - O_Lyso_55 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1029 - O_Lyso_55 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1032 - O_Lyso_55 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1040 - O_Lyso_55 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1045 - O_Lyso_55 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1054 - O_Lyso_55 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1060 - O_Lyso_55 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1071 - O_Lyso_55 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1085 - O_Lyso_55 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1097 - O_Lyso_55 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1102 - O_Lyso_55 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1105 - O_Lyso_55 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1111 - O_Lyso_55 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1114 - O_Lyso_55 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1121 - O_Lyso_55 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1128 - O_Lyso_55 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1133 - O_Lyso_55 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1136 - O_Lyso_55 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1147 - O_Lyso_55 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1152 - O_Lyso_55 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1161 - O_Lyso_55 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1172 - O_Lyso_55 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1179 - O_Lyso_55 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1187 - O_Lyso_55 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1194 - O_Lyso_55 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1201 - O_Lyso_55 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1206 - O_Lyso_55 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1217 - O_Lyso_55 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1224 - O_Lyso_55 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1228 - O_Lyso_55 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1235 - O_Lyso_55 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1249 - O_Lyso_55 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1254 - O_Lyso_55 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1255 - O_Lyso_55 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1257 - O_Lyso_55 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1262 - O_Lyso_55 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 435 1274 - O_Lyso_55 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1283 - O_Lyso_55 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 435 1284 - N_Lyso_56 CA_Lyso_57 1 0.000000e+00 6.077497e-06 ; 0.367545 -6.077497e-06 1.000000e+00 9.999021e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 436 441 - N_Lyso_56 CB_Lyso_57 1 0.000000e+00 1.109428e-05 ; 0.386448 -1.109428e-05 9.927810e-01 3.483021e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 436 442 - N_Lyso_56 CG1_Lyso_57 1 0.000000e+00 4.743956e-06 ; 0.360035 -4.743956e-06 1.232296e-01 8.644019e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 436 443 - N_Lyso_56 CG2_Lyso_57 1 0.000000e+00 5.819034e-06 ; 0.366216 -5.819034e-06 4.215269e-01 2.017851e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 436 444 - N_Lyso_56 C_Lyso_57 1 0.000000e+00 6.687930e-07 ; 0.305802 -6.687930e-07 4.170650e-03 5.535869e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 436 445 - N_Lyso_56 O_Lyso_57 1 0.000000e+00 3.395965e-07 ; 0.289010 -3.395965e-07 2.432550e-04 1.655564e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 436 446 - CA_Lyso_56 CB_Lyso_57 1 0.000000e+00 2.661405e-05 ; 0.415680 -2.661405e-05 9.999977e-01 9.999992e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 437 442 - CA_Lyso_56 CG1_Lyso_57 1 0.000000e+00 1.229708e-05 ; 0.389778 -1.229708e-05 4.324196e-01 5.171945e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 437 443 - CA_Lyso_56 CG2_Lyso_57 1 0.000000e+00 7.255886e-06 ; 0.373013 -7.255886e-06 7.319378e-01 8.132991e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 437 444 - CA_Lyso_56 C_Lyso_57 1 0.000000e+00 1.293718e-05 ; 0.391429 -1.293718e-05 9.999892e-01 9.999884e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 437 445 - CA_Lyso_56 O_Lyso_57 1 0.000000e+00 2.369233e-05 ; 0.411671 -2.369233e-05 3.493063e-02 5.068402e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 437 446 - CA_Lyso_56 N_Lyso_58 1 0.000000e+00 3.376097e-06 ; 0.349973 -3.376097e-06 1.876357e-03 2.597469e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 437 447 - CA_Lyso_56 CA_Lyso_58 1 0.000000e+00 3.171777e-05 ; 0.421802 -3.171777e-05 5.370425e-04 2.241810e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 437 448 - CA_Lyso_56 CB_Lyso_58 1 0.000000e+00 2.861235e-05 ; 0.418196 -2.861235e-05 5.240000e-04 1.076507e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 437 449 - CA_Lyso_56 CG1_Lyso_58 1 0.000000e+00 2.374989e-05 ; 0.411755 -2.374989e-05 1.769000e-05 1.095280e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 437 450 - CA_Lyso_56 CG2_Lyso_58 1 0.000000e+00 4.300125e-05 ; 0.432637 -4.300125e-05 2.922126e-02 4.061739e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 437 451 - C_Lyso_56 CG1_Lyso_57 1 0.000000e+00 3.757963e-06 ; 0.353112 -3.757963e-06 9.998893e-01 9.872569e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 438 443 - C_Lyso_56 CG2_Lyso_57 1 0.000000e+00 2.344077e-06 ; 0.339493 -2.344077e-06 1.000000e+00 9.970462e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 438 444 - C_Lyso_56 O_Lyso_57 1 0.000000e+00 9.524651e-06 ; 0.381567 -9.524651e-06 9.924950e-01 9.335914e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 438 446 - C_Lyso_56 N_Lyso_58 1 0.000000e+00 2.163544e-05 ; 0.408568 -2.163544e-05 9.895466e-01 9.830923e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 438 447 - C_Lyso_56 CA_Lyso_58 1 0.000000e+00 7.137204e-05 ; 0.451295 -7.137204e-05 4.749306e-01 8.708146e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 438 448 - C_Lyso_56 CB_Lyso_58 1 0.000000e+00 1.074131e-04 ; 0.466933 -1.074131e-04 5.386377e-02 3.486688e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 438 449 - C_Lyso_56 CG1_Lyso_58 1 0.000000e+00 6.460002e-06 ; 0.369419 -6.460002e-06 1.788012e-03 2.648697e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 438 450 - C_Lyso_56 CG2_Lyso_58 1 0.000000e+00 1.075367e-05 ; 0.385446 -1.075367e-05 1.984092e-01 1.164928e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 438 451 - O_Lyso_56 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 439 - O_Lyso_56 CB_Lyso_57 1 0.000000e+00 4.063959e-06 ; 0.355423 -4.063959e-06 1.000000e+00 9.999887e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 439 442 - O_Lyso_56 CG1_Lyso_57 1 0.000000e+00 3.095974e-06 ; 0.347456 -3.095974e-06 4.913493e-01 3.313736e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 439 443 - O_Lyso_56 CG2_Lyso_57 1 0.000000e+00 1.570963e-06 ; 0.328358 -1.570963e-06 8.037318e-01 4.309451e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 439 444 - O_Lyso_56 C_Lyso_57 1 0.000000e+00 1.120662e-05 ; 0.386773 -1.120662e-05 9.999408e-01 9.960126e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 439 445 - O_Lyso_56 O_Lyso_57 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.936408e-01 9.398860e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 439 446 - O_Lyso_56 N_Lyso_58 1 0.000000e+00 8.353721e-06 ; 0.377419 -8.353721e-06 2.753691e-01 7.714928e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 439 447 - O_Lyso_56 CA_Lyso_58 1 0.000000e+00 6.253027e-05 ; 0.446349 -6.253027e-05 1.237297e-02 5.767522e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 439 448 - O_Lyso_56 CB_Lyso_58 1 0.000000e+00 5.774171e-05 ; 0.443395 -5.774171e-05 5.374485e-03 3.216663e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 439 449 - O_Lyso_56 CG1_Lyso_58 1 0.000000e+00 4.625337e-06 ; 0.359276 -4.625337e-06 2.344037e-03 2.853178e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 439 450 - O_Lyso_56 CG2_Lyso_58 1 0.000000e+00 1.740994e-05 ; 0.401236 -1.740994e-05 1.401076e-02 1.422682e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 439 451 - O_Lyso_56 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 454 - O_Lyso_56 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 461 - O_Lyso_56 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 470 - O_Lyso_56 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 475 - O_Lyso_56 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 476 - O_Lyso_56 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 478 - O_Lyso_56 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 484 - O_Lyso_56 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 485 - O_Lyso_56 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 487 - O_Lyso_56 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 492 - O_Lyso_56 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 498 - O_Lyso_56 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 499 - O_Lyso_56 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 501 - O_Lyso_56 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 510 - O_Lyso_56 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 518 - O_Lyso_56 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 529 - O_Lyso_56 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 534 - O_Lyso_56 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 537 - O_Lyso_56 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 543 - O_Lyso_56 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 546 - O_Lyso_56 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 551 - O_Lyso_56 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 552 - O_Lyso_56 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 554 - O_Lyso_56 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 561 - O_Lyso_56 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 566 - O_Lyso_56 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 567 - O_Lyso_56 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 569 - O_Lyso_56 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 574 - O_Lyso_56 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 579 - O_Lyso_56 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 586 - O_Lyso_56 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 597 - O_Lyso_56 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 601 - O_Lyso_56 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 609 - O_Lyso_56 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 617 - O_Lyso_56 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 628 - O_Lyso_56 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 633 - O_Lyso_56 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 636 - O_Lyso_56 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 641 - O_Lyso_56 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 650 - O_Lyso_56 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 658 - O_Lyso_56 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 667 - O_Lyso_56 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 674 - O_Lyso_56 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 681 - O_Lyso_56 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 693 - O_Lyso_56 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 698 - O_Lyso_56 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 699 - O_Lyso_56 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 701 - O_Lyso_56 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 707 - O_Lyso_56 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 715 - O_Lyso_56 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 720 - O_Lyso_56 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 721 - O_Lyso_56 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 723 - O_Lyso_56 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 728 - O_Lyso_56 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 735 - O_Lyso_56 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 746 - O_Lyso_56 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 757 - O_Lyso_56 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 762 - O_Lyso_56 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 767 - O_Lyso_56 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 772 - O_Lyso_56 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 780 - O_Lyso_56 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 785 - O_Lyso_56 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 788 - O_Lyso_56 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 796 - O_Lyso_56 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 803 - O_Lyso_56 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 814 - O_Lyso_56 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 820 - O_Lyso_56 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 823 - O_Lyso_56 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 831 - O_Lyso_56 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 835 - O_Lyso_56 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 841 - O_Lyso_56 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 842 - O_Lyso_56 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 844 - O_Lyso_56 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 851 - O_Lyso_56 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 855 - O_Lyso_56 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 862 - O_Lyso_56 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 867 - O_Lyso_56 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 871 - O_Lyso_56 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 882 - O_Lyso_56 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 889 - O_Lyso_56 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 894 - O_Lyso_56 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 897 - O_Lyso_56 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 903 - O_Lyso_56 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 911 - O_Lyso_56 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 922 - O_Lyso_56 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 930 - O_Lyso_56 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 938 - O_Lyso_56 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 944 - O_Lyso_56 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 947 - O_Lyso_56 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 953 - O_Lyso_56 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 956 - O_Lyso_56 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 965 - O_Lyso_56 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 976 - O_Lyso_56 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 990 - O_Lyso_56 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 995 - O_Lyso_56 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 996 - O_Lyso_56 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 998 - O_Lyso_56 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1004 - O_Lyso_56 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1005 - O_Lyso_56 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1007 - O_Lyso_56 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1012 - O_Lyso_56 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1017 - O_Lyso_56 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1024 - O_Lyso_56 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1029 - O_Lyso_56 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1032 - O_Lyso_56 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1040 - O_Lyso_56 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1045 - O_Lyso_56 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1054 - O_Lyso_56 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1060 - O_Lyso_56 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1071 - O_Lyso_56 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1085 - O_Lyso_56 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1097 - O_Lyso_56 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1102 - O_Lyso_56 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1105 - O_Lyso_56 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1111 - O_Lyso_56 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1114 - O_Lyso_56 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1121 - O_Lyso_56 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1128 - O_Lyso_56 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1133 - O_Lyso_56 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1136 - O_Lyso_56 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1147 - O_Lyso_56 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1152 - O_Lyso_56 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1161 - O_Lyso_56 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1172 - O_Lyso_56 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1179 - O_Lyso_56 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1187 - O_Lyso_56 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1194 - O_Lyso_56 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1201 - O_Lyso_56 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1206 - O_Lyso_56 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1217 - O_Lyso_56 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1224 - O_Lyso_56 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1228 - O_Lyso_56 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1235 - O_Lyso_56 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1249 - O_Lyso_56 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1254 - O_Lyso_56 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1255 - O_Lyso_56 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1257 - O_Lyso_56 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1262 - O_Lyso_56 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 439 1274 - O_Lyso_56 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1283 - O_Lyso_56 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 439 1284 - N_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.466125e-05 ; 0.395531 -1.466125e-05 9.999989e-01 9.999557e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 440 448 - N_Lyso_57 CB_Lyso_58 1 0.000000e+00 1.601130e-05 ; 0.398445 -1.601130e-05 4.484536e-01 2.934455e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 440 449 - N_Lyso_57 CG1_Lyso_58 1 0.000000e+00 3.648986e-06 ; 0.352247 -3.648986e-06 7.074100e-04 1.645880e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 440 450 - N_Lyso_57 CG2_Lyso_58 1 2.366336e-03 1.247949e-05 ; 0.417209 1.121750e-01 5.131380e-01 5.793140e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 440 451 - CA_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.087197e-05 ; 0.438739 -5.087197e-05 1.000000e+00 9.999924e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 441 449 - CA_Lyso_57 CG1_Lyso_58 1 0.000000e+00 5.386735e-05 ; 0.440836 -5.386735e-05 1.000000e+00 8.894055e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 441 450 - CA_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.019298e-05 ; 0.383729 -1.019298e-05 9.999988e-01 4.714256e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 441 451 - CA_Lyso_57 CD_Lyso_58 1 0.000000e+00 2.028829e-04 ; 0.492346 -2.028829e-04 1.588949e-02 3.092590e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 441 452 - CA_Lyso_57 C_Lyso_58 1 0.000000e+00 1.948136e-05 ; 0.405012 -1.948136e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 441 453 - CA_Lyso_57 O_Lyso_58 1 0.000000e+00 5.338105e-06 ; 0.363593 -5.338105e-06 9.976185e-01 7.891627e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 441 454 - CA_Lyso_57 N_Lyso_59 1 0.000000e+00 1.000661e-05 ; 0.383140 -1.000661e-05 2.073050e-04 5.333241e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 441 455 - CA_Lyso_57 CA_Lyso_59 1 0.000000e+00 9.126673e-05 ; 0.460638 -9.126673e-05 8.565500e-05 5.125796e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 441 456 - CB_Lyso_57 CA_Lyso_58 1 0.000000e+00 5.977821e-05 ; 0.444678 -5.977821e-05 1.000000e+00 9.999854e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 442 448 - CB_Lyso_57 CB_Lyso_58 1 0.000000e+00 8.933200e-05 ; 0.459816 -8.933200e-05 1.000000e+00 9.989624e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 442 449 - CB_Lyso_57 CG1_Lyso_58 1 0.000000e+00 2.138378e-04 ; 0.494508 -2.138378e-04 1.939623e-01 4.601252e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 442 450 - CB_Lyso_57 CG2_Lyso_58 1 0.000000e+00 6.797199e-05 ; 0.449463 -6.797199e-05 3.800431e-01 1.308715e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 442 451 - CB_Lyso_57 CD_Lyso_58 1 0.000000e+00 2.922917e-05 ; 0.418940 -2.922917e-05 9.431500e-05 4.607907e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 442 452 - CB_Lyso_57 C_Lyso_58 1 0.000000e+00 2.118747e-05 ; 0.407856 -2.118747e-05 9.815724e-01 8.565023e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 442 453 - CB_Lyso_57 O_Lyso_58 1 0.000000e+00 9.291764e-06 ; 0.380781 -9.291764e-06 7.887362e-01 4.707945e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 442 454 - CB_Lyso_57 N_Lyso_59 1 0.000000e+00 1.119331e-05 ; 0.386735 -1.119331e-05 2.601000e-05 1.696366e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 442 455 - CB_Lyso_57 CA_Lyso_59 1 0.000000e+00 8.602108e-05 ; 0.458371 -8.602108e-05 1.032800e-04 3.154039e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 442 456 - CG1_Lyso_57 O_Lyso_57 1 0.000000e+00 3.369563e-06 ; 0.349917 -3.369563e-06 9.685453e-01 9.272735e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 443 446 - CG1_Lyso_57 N_Lyso_58 1 0.000000e+00 2.613754e-06 ; 0.342588 -2.613754e-06 9.999149e-01 9.816056e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 443 447 - CG1_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.827292e-05 ; 0.402857 -1.827292e-05 9.452992e-01 7.737123e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 443 448 - CG1_Lyso_57 CB_Lyso_58 1 0.000000e+00 6.300602e-05 ; 0.446631 -6.300602e-05 3.843643e-01 3.335081e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 443 449 - CG1_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.305282e-05 ; 0.391720 -1.305282e-05 3.573620e-03 9.622930e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 443 450 - CG1_Lyso_57 C_Lyso_58 1 0.000000e+00 5.802605e-06 ; 0.366130 -5.802605e-06 5.541233e-01 4.172471e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 443 453 - CG1_Lyso_57 O_Lyso_58 1 0.000000e+00 2.202497e-06 ; 0.337735 -2.202497e-06 5.525337e-01 2.984243e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 443 454 - CG1_Lyso_57 N_Lyso_59 1 0.000000e+00 2.657042e-06 ; 0.343057 -2.657042e-06 1.798002e-03 1.027820e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 443 455 - CG1_Lyso_57 CA_Lyso_59 1 0.000000e+00 2.935085e-04 ; 0.507733 -2.935085e-04 1.882820e-02 2.111658e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 443 456 - CG1_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.410212e-05 ; 0.412260 -2.410212e-05 1.034000e-05 8.632079e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 443 459 - CG2_Lyso_57 O_Lyso_57 1 0.000000e+00 5.837258e-06 ; 0.366312 -5.837258e-06 9.826524e-01 9.606067e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 444 446 - CG2_Lyso_57 N_Lyso_58 1 0.000000e+00 3.064632e-06 ; 0.347161 -3.064632e-06 9.750875e-01 9.492753e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 444 447 - CG2_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.910760e-05 ; 0.404359 -1.910760e-05 5.275701e-01 5.812770e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 444 448 - CG2_Lyso_57 CB_Lyso_58 1 0.000000e+00 8.458336e-05 ; 0.457728 -8.458336e-05 1.997308e-01 1.949186e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 444 449 - CG2_Lyso_57 CG1_Lyso_58 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 5.303547e-03 8.539420e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 444 450 - CG2_Lyso_57 C_Lyso_58 1 0.000000e+00 5.946312e-06 ; 0.366877 -5.946312e-06 2.616289e-01 2.189284e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 444 453 - CG2_Lyso_57 O_Lyso_58 1 0.000000e+00 2.122032e-06 ; 0.336689 -2.122032e-06 2.629921e-01 1.526143e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 444 454 - CG2_Lyso_57 N_Lyso_59 1 0.000000e+00 4.163049e-06 ; 0.356137 -4.163049e-06 5.713000e-05 5.143504e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 444 455 - CG2_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.912276e-05 ; 0.404386 -1.912276e-05 1.988410e-03 1.135749e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 444 456 - C_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.889403e-05 ; 0.403980 -1.889403e-05 1.000000e+00 9.994833e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 445 450 - C_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.108514e-06 ; 0.318954 -1.108514e-06 9.999957e-01 9.766232e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 445 451 - C_Lyso_57 CD_Lyso_58 1 0.000000e+00 6.434524e-05 ; 0.447414 -6.434524e-05 1.580581e-02 3.505175e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 445 452 - C_Lyso_57 O_Lyso_58 1 0.000000e+00 2.247347e-06 ; 0.338303 -2.247347e-06 9.999968e-01 9.547306e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 445 454 - C_Lyso_57 N_Lyso_59 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.901756e-01 9.848530e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 445 455 - C_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.779271e-04 ; 0.486990 -1.779271e-04 6.654822e-02 9.010970e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 445 456 - C_Lyso_57 CG2_Lyso_59 1 0.000000e+00 8.046471e-06 ; 0.376242 -8.046471e-06 5.310000e-06 1.721351e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 445 459 - C_Lyso_57 OE1_Lyso_62 1 0.000000e+00 1.242011e-06 ; 0.321991 -1.242011e-06 4.705000e-06 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 445 484 - C_Lyso_57 OE2_Lyso_62 1 0.000000e+00 1.242011e-06 ; 0.321991 -1.242011e-06 4.705000e-06 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 445 485 - O_Lyso_57 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 446 - O_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.728145e-06 ; 0.365736 -5.728145e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 446 449 - O_Lyso_57 CG1_Lyso_58 1 0.000000e+00 3.687153e-05 ; 0.427128 -3.687153e-05 3.033910e-01 5.062293e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 446 450 - O_Lyso_57 CG2_Lyso_58 1 2.332666e-04 1.918423e-07 ; 0.306090 7.090892e-02 9.995955e-01 2.517659e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 446 451 - O_Lyso_57 C_Lyso_58 1 0.000000e+00 7.548747e-06 ; 0.374245 -7.548747e-06 9.999897e-01 9.965781e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 446 453 - O_Lyso_57 O_Lyso_58 1 0.000000e+00 2.524771e-05 ; 0.413858 -2.524771e-05 9.998200e-01 9.561611e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 446 454 - O_Lyso_57 N_Lyso_59 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.505611e-02 8.197330e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 446 455 - O_Lyso_57 CA_Lyso_59 1 0.000000e+00 5.469046e-06 ; 0.364328 -5.469046e-06 7.180025e-04 6.562456e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 446 456 - O_Lyso_57 CG2_Lyso_59 1 0.000000e+00 3.253612e-06 ; 0.348897 -3.253612e-06 3.524250e-05 2.440554e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 446 459 - O_Lyso_57 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 461 - O_Lyso_57 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 470 - O_Lyso_57 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 475 - O_Lyso_57 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 476 - O_Lyso_57 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 478 - O_Lyso_57 OE1_Lyso_62 1 5.334090e-03 2.451299e-05 ; 0.407746 2.901780e-01 3.795350e-01 5.394750e-05 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 446 484 - O_Lyso_57 OE2_Lyso_62 1 5.334090e-03 2.451299e-05 ; 0.407746 2.901780e-01 3.795350e-01 5.394750e-05 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 446 485 - O_Lyso_57 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 487 - O_Lyso_57 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 492 - O_Lyso_57 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 498 - O_Lyso_57 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 499 - O_Lyso_57 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 501 - O_Lyso_57 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 510 - O_Lyso_57 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 518 - O_Lyso_57 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 529 - O_Lyso_57 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 534 - O_Lyso_57 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 537 - O_Lyso_57 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 543 - O_Lyso_57 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 546 - O_Lyso_57 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 551 - O_Lyso_57 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 552 - O_Lyso_57 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 554 - O_Lyso_57 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 561 - O_Lyso_57 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 566 - O_Lyso_57 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 567 - O_Lyso_57 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 569 - O_Lyso_57 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 574 - O_Lyso_57 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 579 - O_Lyso_57 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 586 - O_Lyso_57 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 597 - O_Lyso_57 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 601 - O_Lyso_57 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 609 - O_Lyso_57 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 617 - O_Lyso_57 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 628 - O_Lyso_57 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 633 - O_Lyso_57 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 636 - O_Lyso_57 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 641 - O_Lyso_57 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 650 - O_Lyso_57 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 658 - O_Lyso_57 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 667 - O_Lyso_57 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 674 - O_Lyso_57 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 681 - O_Lyso_57 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 693 - O_Lyso_57 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 698 - O_Lyso_57 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 699 - O_Lyso_57 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 701 - O_Lyso_57 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 707 - O_Lyso_57 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 715 - O_Lyso_57 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 720 - O_Lyso_57 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 721 - O_Lyso_57 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 723 - O_Lyso_57 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 728 - O_Lyso_57 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 735 - O_Lyso_57 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 746 - O_Lyso_57 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 757 - O_Lyso_57 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 762 - O_Lyso_57 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 767 - O_Lyso_57 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 772 - O_Lyso_57 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 780 - O_Lyso_57 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 785 - O_Lyso_57 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 788 - O_Lyso_57 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 796 - O_Lyso_57 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 803 - O_Lyso_57 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 814 - O_Lyso_57 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 820 - O_Lyso_57 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 823 - O_Lyso_57 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 831 - O_Lyso_57 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 835 - O_Lyso_57 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 841 - O_Lyso_57 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 842 - O_Lyso_57 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 844 - O_Lyso_57 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 851 - O_Lyso_57 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 855 - O_Lyso_57 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 862 - O_Lyso_57 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 867 - O_Lyso_57 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 871 - O_Lyso_57 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 882 - O_Lyso_57 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 889 - O_Lyso_57 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 894 - O_Lyso_57 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 897 - O_Lyso_57 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 903 - O_Lyso_57 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 911 - O_Lyso_57 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 922 - O_Lyso_57 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 930 - O_Lyso_57 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 938 - O_Lyso_57 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 944 - O_Lyso_57 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 947 - O_Lyso_57 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 953 - O_Lyso_57 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 956 - O_Lyso_57 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 965 - O_Lyso_57 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 976 - O_Lyso_57 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 990 - O_Lyso_57 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 995 - O_Lyso_57 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 996 - O_Lyso_57 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 998 - O_Lyso_57 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1004 - O_Lyso_57 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1005 - O_Lyso_57 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1007 - O_Lyso_57 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1012 - O_Lyso_57 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1017 - O_Lyso_57 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1024 - O_Lyso_57 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1029 - O_Lyso_57 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1032 - O_Lyso_57 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1040 - O_Lyso_57 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1045 - O_Lyso_57 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1054 - O_Lyso_57 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1060 - O_Lyso_57 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1071 - O_Lyso_57 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1085 - O_Lyso_57 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1097 - O_Lyso_57 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1102 - O_Lyso_57 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1105 - O_Lyso_57 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1111 - O_Lyso_57 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1114 - O_Lyso_57 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1121 - O_Lyso_57 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1128 - O_Lyso_57 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1133 - O_Lyso_57 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1136 - O_Lyso_57 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1147 - O_Lyso_57 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1152 - O_Lyso_57 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1161 - O_Lyso_57 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1172 - O_Lyso_57 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1179 - O_Lyso_57 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1187 - O_Lyso_57 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1194 - O_Lyso_57 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1201 - O_Lyso_57 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1206 - O_Lyso_57 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1217 - O_Lyso_57 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1224 - O_Lyso_57 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1228 - O_Lyso_57 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1235 - O_Lyso_57 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1249 - O_Lyso_57 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1254 - O_Lyso_57 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1255 - O_Lyso_57 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1257 - O_Lyso_57 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1262 - O_Lyso_57 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 446 1274 - O_Lyso_57 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1283 - O_Lyso_57 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 446 1284 - N_Lyso_58 CD_Lyso_58 1 0.000000e+00 2.608560e-05 ; 0.414986 -2.608560e-05 9.999021e-01 9.469062e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 447 452 - N_Lyso_58 CA_Lyso_59 1 0.000000e+00 1.874342e-05 ; 0.403711 -1.874342e-05 1.000000e+00 9.999798e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 447 456 - CA_Lyso_58 CB_Lyso_59 1 0.000000e+00 7.672680e-05 ; 0.454024 -7.672680e-05 9.999939e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 448 457 - CA_Lyso_58 OG1_Lyso_59 1 0.000000e+00 2.359002e-05 ; 0.411523 -2.359002e-05 4.862303e-01 7.584669e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 448 458 - CA_Lyso_58 CG2_Lyso_59 1 0.000000e+00 2.270233e-05 ; 0.410210 -2.270233e-05 1.000000e+00 7.136189e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 448 459 - CA_Lyso_58 C_Lyso_59 1 0.000000e+00 1.212888e-05 ; 0.389330 -1.212888e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 448 460 - CA_Lyso_58 O_Lyso_59 1 0.000000e+00 2.729216e-06 ; 0.343824 -2.729216e-06 9.999993e-01 7.887618e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 448 461 - CA_Lyso_58 N_Lyso_60 1 0.000000e+00 6.541363e-06 ; 0.369805 -6.541363e-06 5.003782e-03 4.586311e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 448 462 - CA_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.171639e-03 ; 0.569814 -1.171639e-03 9.410087e-03 4.546541e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 448 463 - CA_Lyso_58 CA_Lyso_62 1 3.283330e-02 7.950155e-04 ; 0.537869 3.389951e-01 9.806495e-01 1.435900e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 448 480 - CA_Lyso_58 CB_Lyso_62 1 7.930886e-03 4.624924e-05 ; 0.424258 3.399999e-01 9.999972e-01 2.000000e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 448 481 - CA_Lyso_58 CG_Lyso_62 1 1.535144e-02 1.732890e-04 ; 0.473628 3.399907e-01 9.998192e-01 3.542775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 448 482 - CA_Lyso_58 CD_Lyso_62 1 6.020653e-03 2.665314e-05 ; 0.405214 3.400000e-01 1.000000e+00 6.720250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 448 483 - CA_Lyso_58 OE1_Lyso_62 1 7.417890e-04 4.511580e-07 ; 0.291077 3.049103e-01 5.054371e-01 1.645350e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 448 484 - CA_Lyso_58 OE2_Lyso_62 1 7.417890e-04 4.511580e-07 ; 0.291077 3.049103e-01 5.054371e-01 1.645350e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 448 485 - CA_Lyso_58 N_Lyso_63 1 3.318684e-03 3.898095e-05 ; 0.476776 7.063492e-02 5.311362e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 448 488 - CA_Lyso_58 CA_Lyso_63 1 3.313508e-02 1.097111e-03 ; 0.566666 2.501874e-01 1.743937e-01 2.510250e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 448 489 - CA_Lyso_58 CB_Lyso_63 1 1.141015e-02 2.335229e-04 ; 0.523006 1.393776e-01 2.021804e-02 2.501550e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 448 490 - CB_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.510319e-05 ; 0.413661 -2.510319e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 456 - CB_Lyso_58 CB_Lyso_59 1 0.000000e+00 3.372928e-05 ; 0.423969 -3.372928e-05 9.999933e-01 9.982088e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 457 - CB_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.323685e-05 ; 0.392177 -1.323685e-05 1.099163e-01 7.150752e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 449 458 - CB_Lyso_58 CG2_Lyso_59 1 5.202411e-03 9.182496e-05 ; 0.510261 7.368662e-02 7.860613e-01 1.875734e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 449 459 - CB_Lyso_58 C_Lyso_59 1 0.000000e+00 5.213131e-06 ; 0.362876 -5.213131e-06 9.999996e-01 9.060455e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 449 460 - CB_Lyso_58 O_Lyso_59 1 0.000000e+00 1.115169e-06 ; 0.319113 -1.115169e-06 1.000000e+00 5.343936e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 449 461 - CB_Lyso_58 N_Lyso_60 1 0.000000e+00 7.899178e-06 ; 0.375663 -7.899178e-06 6.474900e-04 1.647037e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 449 462 - CB_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.487394e-04 ; 0.542424 -6.487394e-04 4.603075e-02 2.859751e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 463 - CB_Lyso_58 CA_Lyso_62 1 1.297701e-02 1.238257e-04 ; 0.460546 3.399998e-01 9.999959e-01 6.727650e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 480 - CB_Lyso_58 CB_Lyso_62 1 2.631573e-03 5.169371e-06 ; 0.353892 3.349139e-01 9.999935e-01 1.484710e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 449 481 - CB_Lyso_58 CG_Lyso_62 1 7.491257e-03 4.730160e-05 ; 0.429919 2.966017e-01 1.000000e+00 3.127465e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 449 482 - CB_Lyso_58 CD_Lyso_62 1 4.433410e-03 1.579407e-05 ; 0.390804 3.111157e-01 1.000000e+00 2.358420e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 449 483 - CB_Lyso_58 OE1_Lyso_62 1 7.579431e-04 4.861552e-07 ; 0.293668 2.954189e-01 5.098345e-01 1.631585e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 449 484 - CB_Lyso_58 OE2_Lyso_62 1 7.579431e-04 4.861552e-07 ; 0.293668 2.954189e-01 5.098345e-01 1.631585e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 449 485 - CB_Lyso_58 C_Lyso_62 1 1.187640e-02 1.040571e-04 ; 0.454044 3.388738e-01 9.783388e-01 2.492850e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 449 486 - CB_Lyso_58 O_Lyso_62 1 2.647296e-03 2.284712e-05 ; 0.452903 7.668554e-02 5.974527e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 449 487 - CB_Lyso_58 N_Lyso_63 1 8.517050e-03 5.348117e-05 ; 0.429522 3.390920e-01 9.824980e-01 2.499075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 449 488 - CB_Lyso_58 CA_Lyso_63 1 1.907476e-02 2.675398e-04 ; 0.491083 3.399929e-01 9.998620e-01 1.265862e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 489 - CB_Lyso_58 CB_Lyso_63 1 1.704682e-02 2.252212e-04 ; 0.486214 3.225652e-01 9.215099e-01 1.739520e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 449 490 - CB_Lyso_58 CG_Lyso_66 1 2.532839e-02 8.279597e-04 ; 0.565458 1.937074e-01 5.815078e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 449 514 - CB_Lyso_58 CD1_Lyso_66 1 1.770869e-02 2.888232e-04 ; 0.503587 2.714442e-01 2.636605e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 449 515 - CB_Lyso_58 CD2_Lyso_66 1 6.730930e-03 1.206125e-04 ; 0.511548 9.390695e-02 8.351005e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 449 516 - CG1_Lyso_58 O_Lyso_58 1 0.000000e+00 7.189762e-06 ; 0.372729 -7.189762e-06 1.000000e+00 9.821041e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 450 454 - CG1_Lyso_58 N_Lyso_59 1 0.000000e+00 6.103688e-06 ; 0.367677 -6.103688e-06 1.000000e+00 9.869898e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 450 455 - CG1_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.242360e-05 ; 0.409788 -2.242360e-05 1.000000e+00 6.646096e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 456 - CG1_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.154061e-04 ; 0.469734 -1.154061e-04 4.432124e-01 1.842481e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 457 - CG1_Lyso_58 C_Lyso_59 1 1.595289e-03 8.120019e-06 ; 0.414750 7.835412e-02 9.946273e-01 2.167495e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 450 460 - CG1_Lyso_58 O_Lyso_59 1 6.073079e-04 9.766144e-07 ; 0.342283 9.441365e-02 9.991760e-01 1.593370e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 450 461 - CG1_Lyso_58 N_Lyso_60 1 0.000000e+00 4.596936e-06 ; 0.359092 -4.596936e-06 9.919000e-05 4.771300e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 450 462 - CG1_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.909950e-04 ; 0.489875 -1.909950e-04 6.267189e-02 1.025631e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 463 - CG1_Lyso_58 CA_Lyso_62 1 1.803674e-02 2.398235e-04 ; 0.486731 3.391286e-01 9.831978e-01 7.674400e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 480 - CG1_Lyso_58 CB_Lyso_62 1 6.137134e-03 2.948869e-05 ; 0.410785 3.193124e-01 9.999107e-01 2.010765e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 450 481 - CG1_Lyso_58 CG_Lyso_62 1 1.469223e-02 2.215590e-04 ; 0.497050 2.435713e-01 3.120113e-01 2.736560e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 450 482 - CG1_Lyso_58 CD_Lyso_62 1 6.728795e-03 7.140004e-05 ; 0.468770 1.585317e-01 3.396615e-02 1.556835e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 450 483 - CG1_Lyso_58 OE1_Lyso_62 1 4.756273e-03 2.200243e-05 ; 0.408195 2.570413e-01 2.363795e-01 1.595475e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 450 484 - CG1_Lyso_58 OE2_Lyso_62 1 4.756273e-03 2.200243e-05 ; 0.408195 2.570413e-01 2.363795e-01 1.595475e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 450 485 - CG1_Lyso_58 C_Lyso_62 1 9.394350e-03 6.729742e-05 ; 0.439058 3.278499e-01 7.895727e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 450 486 - CG1_Lyso_58 O_Lyso_62 1 0.000000e+00 2.030119e-06 ; 0.335449 -2.030119e-06 1.282595e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 450 487 - CG1_Lyso_58 N_Lyso_63 1 4.743760e-03 1.660369e-05 ; 0.389655 3.388292e-01 9.774913e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 450 488 - CG1_Lyso_58 CA_Lyso_63 1 7.374047e-03 3.998279e-05 ; 0.419142 3.399999e-01 9.999974e-01 7.585975e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 489 - CG1_Lyso_58 CB_Lyso_63 1 4.947065e-03 1.799700e-05 ; 0.392171 3.399658e-01 9.993346e-01 1.310695e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 450 490 - CG1_Lyso_58 C_Lyso_63 1 0.000000e+00 1.113229e-05 ; 0.386559 -1.113229e-05 8.985000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 450 491 - CG1_Lyso_58 CB_Lyso_66 1 0.000000e+00 2.590395e-05 ; 0.414744 -2.590395e-05 1.522000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 450 513 - CG1_Lyso_58 CG_Lyso_66 1 1.664769e-02 3.806889e-04 ; 0.532765 1.820026e-01 4.631358e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 450 514 - CG1_Lyso_58 CD1_Lyso_66 1 1.190458e-02 1.245467e-04 ; 0.467667 2.844697e-01 3.396608e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 450 515 - CG1_Lyso_58 CD2_Lyso_66 1 6.932911e-03 8.454199e-05 ; 0.479762 1.421343e-01 2.133141e-02 5.001575e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 450 516 - CG2_Lyso_58 O_Lyso_58 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.866774e-01 9.316408e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 451 454 - CG2_Lyso_58 N_Lyso_59 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 1.000000e+00 9.881246e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 451 455 - CG2_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.985457e-04 ; 0.508453 -2.985457e-04 9.115381e-01 8.335826e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 451 456 - CG2_Lyso_58 CB_Lyso_59 1 0.000000e+00 3.306784e-05 ; 0.423270 -3.306784e-05 1.021775e-04 4.245120e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 451 457 - CG2_Lyso_58 C_Lyso_59 1 0.000000e+00 1.143341e-05 ; 0.387419 -1.143341e-05 3.750000e-07 5.081481e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 451 460 - CG2_Lyso_58 O_Lyso_59 1 0.000000e+00 3.257242e-06 ; 0.348929 -3.257242e-06 4.726525e-04 3.938697e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 451 461 - CG2_Lyso_58 CA_Lyso_62 1 2.039988e-02 3.307254e-04 ; 0.503083 3.145777e-01 6.099690e-01 1.178545e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 451 480 - CG2_Lyso_58 CB_Lyso_62 1 4.887593e-03 1.884448e-05 ; 0.395988 3.169172e-01 9.995477e-01 2.105865e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 451 481 - CG2_Lyso_58 CG_Lyso_62 1 9.176195e-03 7.886172e-05 ; 0.452585 2.669310e-01 8.916687e-01 4.965522e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 451 482 - CG2_Lyso_58 CD_Lyso_62 1 4.939902e-03 2.082889e-05 ; 0.401937 2.928941e-01 9.600105e-01 3.226852e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 451 483 - CG2_Lyso_58 OE1_Lyso_62 1 1.061192e-03 1.014385e-06 ; 0.313859 2.775396e-01 4.993626e-01 2.262495e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 451 484 - CG2_Lyso_58 OE2_Lyso_62 1 1.061192e-03 1.014385e-06 ; 0.313859 2.775396e-01 4.993626e-01 2.262495e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 451 485 - CG2_Lyso_58 C_Lyso_62 1 4.930240e-03 4.138217e-05 ; 0.450807 1.468463e-01 2.337827e-02 1.582550e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 451 486 - CG2_Lyso_58 O_Lyso_62 1 0.000000e+00 2.550985e-06 ; 0.341895 -2.550985e-06 1.348500e-05 2.509700e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 451 487 - CG2_Lyso_58 CA_Lyso_63 1 1.442467e-02 2.783952e-04 ; 0.517916 1.868488e-01 5.089024e-02 1.041267e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 451 489 - CG2_Lyso_58 CB_Lyso_63 1 0.000000e+00 1.227677e-05 ; 0.389724 -1.227677e-05 1.022900e-04 1.735895e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 451 490 - CG2_Lyso_58 CG_Lyso_66 1 1.137607e-02 2.107134e-04 ; 0.514379 1.535439e-01 2.663017e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 451 514 - CG2_Lyso_58 CD1_Lyso_66 1 8.674530e-03 7.401921e-05 ; 0.452046 2.541485e-01 1.883571e-01 2.144550e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 451 515 - CG2_Lyso_58 CD2_Lyso_66 1 3.140944e-03 3.052025e-05 ; 0.461943 8.081134e-02 6.473602e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 451 516 - CD_Lyso_58 C_Lyso_58 1 0.000000e+00 6.123480e-06 ; 0.367776 -6.123480e-06 1.000000e+00 9.548444e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 452 453 - CD_Lyso_58 O_Lyso_58 1 0.000000e+00 7.961729e-06 ; 0.375910 -7.961729e-06 6.034689e-02 2.332093e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 452 454 - CD_Lyso_58 N_Lyso_59 1 0.000000e+00 2.802785e-05 ; 0.417477 -2.802785e-05 7.136224e-01 2.418349e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 452 455 - CD_Lyso_58 CA_Lyso_59 1 5.299001e-03 8.063357e-05 ; 0.497799 8.705870e-02 8.266325e-01 1.520897e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 456 - CD_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.686825e-05 ; 0.400180 -1.686825e-05 1.240735e-03 4.716901e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 457 - CD_Lyso_58 C_Lyso_59 1 3.015282e-03 2.138294e-05 ; 0.438319 1.062988e-01 2.993002e-01 3.788008e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 452 460 - CD_Lyso_58 O_Lyso_59 1 1.292204e-03 2.915045e-06 ; 0.362148 1.432046e-01 9.427642e-01 5.821525e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 452 461 - CD_Lyso_58 N_Lyso_60 1 0.000000e+00 2.021724e-06 ; 0.335333 -2.021724e-06 2.731775e-04 8.890487e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 452 462 - CD_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.584648e-04 ; 0.482312 -1.584648e-04 1.008418e-02 3.121241e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 463 - CD_Lyso_58 N_Lyso_62 1 0.000000e+00 4.862203e-06 ; 0.360775 -4.862203e-06 8.132500e-06 1.164327e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 452 479 - CD_Lyso_58 CA_Lyso_62 1 8.996168e-03 7.064939e-05 ; 0.445836 2.863827e-01 9.946728e-01 3.794655e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 480 - CD_Lyso_58 CB_Lyso_62 1 3.939351e-03 1.445905e-05 ; 0.392753 2.683179e-01 9.987591e-01 5.413902e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 452 481 - CD_Lyso_58 CG_Lyso_62 1 9.139841e-03 1.198391e-04 ; 0.485598 1.742685e-01 1.742725e-01 5.882035e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 452 482 - CD_Lyso_58 CD_Lyso_62 1 0.000000e+00 3.558322e-06 ; 0.351510 -3.558322e-06 3.722225e-04 5.992660e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 452 483 - CD_Lyso_58 OE1_Lyso_62 1 0.000000e+00 1.644791e-06 ; 0.329617 -1.644791e-06 4.356900e-04 4.436045e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 452 484 - CD_Lyso_58 OE2_Lyso_62 1 0.000000e+00 1.644791e-06 ; 0.329617 -1.644791e-06 4.356900e-04 4.436045e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 452 485 - CD_Lyso_58 C_Lyso_62 1 3.533739e-03 9.191101e-06 ; 0.370842 3.396577e-01 9.933658e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 452 486 - CD_Lyso_58 O_Lyso_62 1 4.048064e-03 1.341804e-05 ; 0.386136 3.053132e-01 5.094124e-01 2.480975e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 452 487 - CD_Lyso_58 N_Lyso_63 1 1.687690e-03 2.094432e-06 ; 0.327815 3.399844e-01 9.996965e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 452 488 - CD_Lyso_58 CA_Lyso_63 1 1.809290e-03 2.506656e-06 ; 0.333886 3.264836e-01 9.999984e-01 1.749195e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 489 - CD_Lyso_58 CB_Lyso_63 1 1.719315e-03 2.334654e-06 ; 0.332770 3.165397e-01 9.999961e-01 2.122332e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 452 490 - CD_Lyso_58 C_Lyso_63 1 9.449129e-03 7.852123e-05 ; 0.450055 2.842736e-01 3.383678e-01 1.716750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 452 491 - CD_Lyso_58 O_Lyso_63 1 0.000000e+00 2.339179e-06 ; 0.339434 -2.339179e-06 3.421500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 452 492 - CD_Lyso_58 CA_Lyso_66 1 0.000000e+00 2.870744e-05 ; 0.418311 -2.870744e-05 3.369650e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 512 - CD_Lyso_58 CB_Lyso_66 1 1.326060e-02 1.493532e-04 ; 0.473451 2.943418e-01 4.115430e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 452 513 - CD_Lyso_58 CG_Lyso_66 1 1.091203e-02 8.992756e-05 ; 0.449433 3.310231e-01 8.398274e-01 2.501025e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 452 514 - CD_Lyso_58 CD1_Lyso_66 1 2.147970e-03 3.562796e-06 ; 0.344054 3.237469e-01 7.290250e-01 8.191000e-05 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 452 515 - CD_Lyso_58 CD2_Lyso_66 1 3.268750e-03 1.013129e-05 ; 0.381839 2.636566e-01 2.266096e-01 4.893500e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 452 516 - C_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.650501e-05 ; 0.399455 -1.650501e-05 9.703548e-01 8.402666e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 453 458 - C_Lyso_58 CG2_Lyso_59 1 0.000000e+00 3.684182e-06 ; 0.352529 -3.684182e-06 1.000000e+00 9.868187e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 453 459 - C_Lyso_58 O_Lyso_59 1 0.000000e+00 9.301479e-07 ; 0.314325 -9.301479e-07 9.999961e-01 9.504998e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 453 461 - C_Lyso_58 N_Lyso_60 1 0.000000e+00 2.660034e-05 ; 0.415662 -2.660034e-05 9.861791e-01 9.882270e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 453 462 - C_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.491339e-05 ; 0.447742 -6.491339e-05 6.097850e-01 9.129002e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 453 463 - C_Lyso_58 CA_Lyso_62 1 1.472136e-02 2.211925e-04 ; 0.496749 2.449432e-01 1.574865e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 453 480 - C_Lyso_58 CB_Lyso_62 1 7.480313e-03 4.116584e-05 ; 0.420181 3.398150e-01 9.964098e-01 1.101350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 453 481 - C_Lyso_58 CG_Lyso_62 1 1.213028e-02 1.196641e-04 ; 0.463108 3.074100e-01 5.306116e-01 2.497500e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 453 482 - C_Lyso_58 CD_Lyso_62 1 6.919148e-03 3.579057e-05 ; 0.415865 3.344079e-01 8.969639e-01 1.606050e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 453 483 - C_Lyso_58 OE1_Lyso_62 1 1.150043e-03 1.086498e-06 ; 0.313246 3.043259e-01 4.997258e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 453 484 - C_Lyso_58 OE2_Lyso_62 1 1.150043e-03 1.086498e-06 ; 0.313246 3.043259e-01 4.997258e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 453 485 - C_Lyso_58 N_Lyso_63 1 0.000000e+00 2.902790e-06 ; 0.345595 -2.902790e-06 2.975000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 453 488 - C_Lyso_58 CA_Lyso_63 1 0.000000e+00 1.686677e-05 ; 0.400177 -1.686677e-05 1.947350e-04 7.239750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 453 489 - C_Lyso_58 CB_Lyso_63 1 0.000000e+00 5.730268e-06 ; 0.365747 -5.730268e-06 3.300875e-04 2.893750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 453 490 - O_Lyso_58 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 454 - O_Lyso_58 CB_Lyso_59 1 0.000000e+00 6.402612e-06 ; 0.369145 -6.402612e-06 9.999916e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 454 457 - O_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.009008e-06 ; 0.316464 -1.009008e-06 3.900000e-06 6.652413e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 454 458 - O_Lyso_58 CG2_Lyso_59 1 0.000000e+00 8.592293e-06 ; 0.378305 -8.592293e-06 9.113282e-01 3.060281e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 454 459 - O_Lyso_58 C_Lyso_59 1 0.000000e+00 2.190812e-06 ; 0.337585 -2.190812e-06 9.999971e-01 9.985247e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 454 460 - O_Lyso_58 O_Lyso_59 1 0.000000e+00 5.572750e-06 ; 0.364899 -5.572750e-06 9.999995e-01 9.711316e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 454 461 - O_Lyso_58 N_Lyso_60 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.688196e-01 8.506024e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 454 462 - O_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.058174e-05 ; 0.445173 -6.058174e-05 7.316836e-02 6.949242e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 454 463 - O_Lyso_58 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 470 - O_Lyso_58 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 475 - O_Lyso_58 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 476 - O_Lyso_58 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 478 - O_Lyso_58 OE1_Lyso_62 1 6.059176e-03 3.289535e-05 ; 0.419231 2.790182e-01 3.605027e-01 1.587060e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 454 484 - O_Lyso_58 OE2_Lyso_62 1 6.059176e-03 3.289535e-05 ; 0.419231 2.790182e-01 3.605027e-01 1.587060e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 454 485 - O_Lyso_58 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 487 - O_Lyso_58 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 492 - O_Lyso_58 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 498 - O_Lyso_58 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 499 - O_Lyso_58 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 501 - O_Lyso_58 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 510 - O_Lyso_58 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 518 - O_Lyso_58 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 529 - O_Lyso_58 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 534 - O_Lyso_58 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 537 - O_Lyso_58 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 543 - O_Lyso_58 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 546 - O_Lyso_58 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 551 - O_Lyso_58 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 552 - O_Lyso_58 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 554 - O_Lyso_58 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 561 - O_Lyso_58 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 566 - O_Lyso_58 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 567 - O_Lyso_58 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 569 - O_Lyso_58 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 574 - O_Lyso_58 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 579 - O_Lyso_58 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 586 - O_Lyso_58 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 597 - O_Lyso_58 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 601 - O_Lyso_58 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 609 - O_Lyso_58 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 617 - O_Lyso_58 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 628 - O_Lyso_58 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 633 - O_Lyso_58 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 636 - O_Lyso_58 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 641 - O_Lyso_58 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 650 - O_Lyso_58 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 658 - O_Lyso_58 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 667 - O_Lyso_58 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 674 - O_Lyso_58 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 681 - O_Lyso_58 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 693 - O_Lyso_58 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 698 - O_Lyso_58 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 699 - O_Lyso_58 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 701 - O_Lyso_58 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 707 - O_Lyso_58 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 715 - O_Lyso_58 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 720 - O_Lyso_58 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 721 - O_Lyso_58 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 723 - O_Lyso_58 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 728 - O_Lyso_58 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 735 - O_Lyso_58 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 746 - O_Lyso_58 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 757 - O_Lyso_58 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 762 - O_Lyso_58 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 767 - O_Lyso_58 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 772 - O_Lyso_58 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 780 - O_Lyso_58 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 785 - O_Lyso_58 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 788 - O_Lyso_58 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 796 - O_Lyso_58 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 803 - O_Lyso_58 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 814 - O_Lyso_58 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 820 - O_Lyso_58 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 823 - O_Lyso_58 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 831 - O_Lyso_58 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 835 - O_Lyso_58 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 841 - O_Lyso_58 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 842 - O_Lyso_58 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 844 - O_Lyso_58 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 851 - O_Lyso_58 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 855 - O_Lyso_58 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 862 - O_Lyso_58 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 867 - O_Lyso_58 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 871 - O_Lyso_58 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 882 - O_Lyso_58 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 889 - O_Lyso_58 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 894 - O_Lyso_58 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 897 - O_Lyso_58 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 903 - O_Lyso_58 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 911 - O_Lyso_58 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 922 - O_Lyso_58 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 930 - O_Lyso_58 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 938 - O_Lyso_58 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 944 - O_Lyso_58 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 947 - O_Lyso_58 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 953 - O_Lyso_58 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 956 - O_Lyso_58 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 965 - O_Lyso_58 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 976 - O_Lyso_58 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 990 - O_Lyso_58 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 995 - O_Lyso_58 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 996 - O_Lyso_58 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 998 - O_Lyso_58 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1004 - O_Lyso_58 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1005 - O_Lyso_58 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1007 - O_Lyso_58 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1012 - O_Lyso_58 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1017 - O_Lyso_58 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1024 - O_Lyso_58 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1029 - O_Lyso_58 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1032 - O_Lyso_58 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1040 - O_Lyso_58 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1045 - O_Lyso_58 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1054 - O_Lyso_58 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1060 - O_Lyso_58 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1071 - O_Lyso_58 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1085 - O_Lyso_58 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1097 - O_Lyso_58 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1102 - O_Lyso_58 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1105 - O_Lyso_58 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1111 - O_Lyso_58 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1114 - O_Lyso_58 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1121 - O_Lyso_58 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1128 - O_Lyso_58 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1133 - O_Lyso_58 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1136 - O_Lyso_58 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1147 - O_Lyso_58 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1152 - O_Lyso_58 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1161 - O_Lyso_58 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1172 - O_Lyso_58 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1179 - O_Lyso_58 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1187 - O_Lyso_58 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1194 - O_Lyso_58 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1201 - O_Lyso_58 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1206 - O_Lyso_58 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1217 - O_Lyso_58 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1224 - O_Lyso_58 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1228 - O_Lyso_58 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1235 - O_Lyso_58 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1249 - O_Lyso_58 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1254 - O_Lyso_58 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1255 - O_Lyso_58 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1257 - O_Lyso_58 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1262 - O_Lyso_58 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 454 1274 - O_Lyso_58 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1283 - O_Lyso_58 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 454 1284 - N_Lyso_59 CA_Lyso_60 1 0.000000e+00 1.897624e-05 ; 0.404127 -1.897624e-05 1.000000e+00 9.998834e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 455 463 - N_Lyso_59 OD1_Lyso_61 1 0.000000e+00 5.537476e-07 ; 0.301030 -5.537476e-07 8.080500e-05 2.794175e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 455 475 - N_Lyso_59 OD2_Lyso_61 1 0.000000e+00 5.537476e-07 ; 0.301030 -5.537476e-07 8.080500e-05 2.794175e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 455 476 - N_Lyso_59 N_Lyso_62 1 2.541177e-03 9.962446e-06 ; 0.397090 1.620481e-01 3.141898e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 455 479 - N_Lyso_59 CA_Lyso_62 1 9.088011e-03 6.077654e-05 ; 0.434055 3.397361e-01 9.948811e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 455 480 - N_Lyso_59 CB_Lyso_62 1 2.083977e-03 3.193354e-06 ; 0.339541 3.400000e-01 9.999996e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 455 481 - N_Lyso_59 CG_Lyso_62 1 4.107711e-03 1.240698e-05 ; 0.380199 3.399960e-01 9.999213e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 455 482 - N_Lyso_59 CD_Lyso_62 1 1.999683e-03 2.940278e-06 ; 0.337213 3.399960e-01 9.999222e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 455 483 - N_Lyso_59 OE1_Lyso_62 1 2.817628e-04 6.519007e-08 ; 0.247771 3.044570e-01 5.010008e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 455 484 - N_Lyso_59 OE2_Lyso_62 1 2.817628e-04 6.519007e-08 ; 0.247771 3.044570e-01 5.010008e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 455 485 - N_Lyso_59 C_Lyso_62 1 0.000000e+00 3.481834e-06 ; 0.350874 -3.481834e-06 2.350000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 455 486 - N_Lyso_59 N_Lyso_63 1 0.000000e+00 1.180075e-06 ; 0.320621 -1.180075e-06 1.345525e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 455 488 - N_Lyso_59 CA_Lyso_63 1 0.000000e+00 1.185237e-05 ; 0.388583 -1.185237e-05 3.216250e-05 2.484950e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 455 489 - N_Lyso_59 CB_Lyso_63 1 0.000000e+00 5.092561e-06 ; 0.362169 -5.092561e-06 4.667500e-06 4.789400e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 455 490 - CA_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.795538e-05 ; 0.436586 -4.795538e-05 9.999939e-01 9.999927e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 464 - CA_Lyso_59 CG_Lyso_60 1 0.000000e+00 9.791154e-05 ; 0.463343 -9.791154e-05 4.012208e-01 8.433291e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 465 - CA_Lyso_59 CD_Lyso_60 1 0.000000e+00 2.688564e-04 ; 0.504034 -2.688564e-04 5.465800e-03 2.603633e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 466 - CA_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.831657e-05 ; 0.402937 -1.831657e-05 2.423437e-03 5.918920e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 467 - CA_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.120209e-05 ; 0.386760 -1.120209e-05 2.164800e-04 2.861486e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 456 468 - CA_Lyso_59 C_Lyso_60 1 0.000000e+00 7.801390e-06 ; 0.375273 -7.801390e-06 9.999958e-01 9.999952e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 456 469 - CA_Lyso_59 O_Lyso_60 1 0.000000e+00 4.593243e-05 ; 0.435021 -4.593243e-05 1.103324e-01 6.756070e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 456 470 - CA_Lyso_59 N_Lyso_61 1 0.000000e+00 2.670388e-06 ; 0.343200 -2.670388e-06 9.999963e-01 4.346130e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 456 471 - CA_Lyso_59 CA_Lyso_61 1 0.000000e+00 1.723969e-05 ; 0.400907 -1.723969e-05 1.000000e+00 4.074088e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 456 472 - CA_Lyso_59 CB_Lyso_61 1 8.297944e-03 1.484902e-04 ; 0.511432 1.159266e-01 8.090894e-01 8.491681e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 473 - CA_Lyso_59 CG_Lyso_61 1 0.000000e+00 1.235271e-05 ; 0.389924 -1.235271e-05 1.022735e-01 3.489972e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 456 474 - CA_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.928119e-06 ; 0.345846 -2.928119e-06 5.517992e-02 2.230617e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 456 475 - CA_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.928119e-06 ; 0.345846 -2.928119e-06 5.517992e-02 2.230617e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 456 476 - CA_Lyso_59 C_Lyso_61 1 1.000029e-02 1.219112e-04 ; 0.479739 2.050791e-01 9.035238e-01 1.675104e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 456 477 - CA_Lyso_59 N_Lyso_62 1 4.875470e-03 1.940121e-05 ; 0.398078 3.062980e-01 9.999916e-01 2.590017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 456 479 - CA_Lyso_59 CA_Lyso_62 1 7.870201e-03 6.292678e-05 ; 0.447172 2.460799e-01 9.999989e-01 8.353130e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 456 480 - CA_Lyso_59 CB_Lyso_62 1 3.347671e-03 1.118787e-05 ; 0.386664 2.504254e-01 1.000000e+00 7.676300e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 481 - CA_Lyso_59 CG_Lyso_62 1 5.866291e-03 3.450754e-05 ; 0.424872 2.493178e-01 9.999928e-01 7.843365e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 456 482 - CA_Lyso_59 CD_Lyso_62 1 6.218657e-03 2.843523e-05 ; 0.407405 3.399981e-01 9.999627e-01 1.273412e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 456 483 - CA_Lyso_59 OE1_Lyso_62 1 2.030104e-03 3.373314e-06 ; 0.344157 3.054357e-01 5.106271e-01 6.640525e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 456 484 - CA_Lyso_59 OE2_Lyso_62 1 2.030104e-03 3.373314e-06 ; 0.344157 3.054357e-01 5.106271e-01 6.640525e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 456 485 - CA_Lyso_59 C_Lyso_62 1 1.786831e-02 2.579656e-04 ; 0.493454 3.094179e-01 5.517384e-01 4.112350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 456 486 - CA_Lyso_59 N_Lyso_63 1 1.225698e-02 1.114936e-04 ; 0.456889 3.368659e-01 9.408769e-01 5.060175e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 456 488 - CA_Lyso_59 CA_Lyso_63 1 3.566169e-02 9.902688e-04 ; 0.550290 3.210633e-01 9.486129e-01 1.843752e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 456 489 - CA_Lyso_59 CB_Lyso_63 1 2.060633e-02 3.718406e-04 ; 0.512145 2.854858e-01 6.626343e-01 2.572410e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 456 490 - CB_Lyso_59 CA_Lyso_60 1 0.000000e+00 2.677616e-05 ; 0.415891 -2.677616e-05 9.999937e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 457 463 - CB_Lyso_59 CB_Lyso_60 1 0.000000e+00 1.467358e-05 ; 0.395559 -1.467358e-05 1.000000e+00 9.227408e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 464 - CB_Lyso_59 CG_Lyso_60 1 0.000000e+00 5.582348e-05 ; 0.442148 -5.582348e-05 2.642695e-01 2.958057e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 465 - CB_Lyso_59 CD_Lyso_60 1 0.000000e+00 1.503305e-05 ; 0.396358 -1.503305e-05 3.714950e-03 3.831341e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 466 - CB_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.370932e-05 ; 0.393325 -1.370932e-05 1.800777e-03 1.639392e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 467 - CB_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.321467e-05 ; 0.392122 -1.321467e-05 1.870450e-04 9.701872e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 457 468 - CB_Lyso_59 C_Lyso_60 1 0.000000e+00 5.142567e-06 ; 0.362464 -5.142567e-06 9.999974e-01 7.931584e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 457 469 - CB_Lyso_59 O_Lyso_60 1 0.000000e+00 4.833265e-06 ; 0.360595 -4.833265e-06 7.765600e-04 3.770380e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 457 470 - CB_Lyso_59 N_Lyso_61 1 8.188657e-04 1.914705e-06 ; 0.364319 8.755145e-02 9.999967e-01 1.822320e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 457 471 - CB_Lyso_59 CA_Lyso_61 1 0.000000e+00 1.002100e-05 ; 0.383186 -1.002100e-05 1.000000e+00 2.710805e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 457 472 - CB_Lyso_59 CB_Lyso_61 1 3.314886e-03 2.293749e-05 ; 0.436529 1.197654e-01 9.958424e-01 9.699948e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 473 - CB_Lyso_59 CG_Lyso_61 1 1.791493e-03 7.440450e-06 ; 0.400926 1.078378e-01 4.845830e-01 5.952171e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 457 474 - CB_Lyso_59 OD1_Lyso_61 1 0.000000e+00 9.435568e-07 ; 0.314700 -9.435568e-07 1.432951e-01 4.041606e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 457 475 - CB_Lyso_59 OD2_Lyso_61 1 0.000000e+00 9.435568e-07 ; 0.314700 -9.435568e-07 1.432951e-01 4.041606e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 457 476 - CB_Lyso_59 C_Lyso_61 1 5.731899e-03 5.106044e-05 ; 0.455300 1.608616e-01 9.523572e-01 4.171765e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 457 477 - CB_Lyso_59 N_Lyso_62 1 3.322659e-03 1.004949e-05 ; 0.380285 2.746423e-01 9.993127e-01 4.790063e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 457 479 - CB_Lyso_59 CA_Lyso_62 1 6.917742e-03 5.820632e-05 ; 0.450991 2.055410e-01 9.999879e-01 1.837368e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 457 480 - CB_Lyso_59 CB_Lyso_62 1 3.436416e-03 1.330580e-05 ; 0.396268 2.218761e-01 1.000000e+00 1.337370e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 481 - CB_Lyso_59 CG_Lyso_62 1 3.233255e-03 1.213590e-05 ; 0.394220 2.153515e-01 9.999666e-01 1.518228e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 457 482 - CB_Lyso_59 CD_Lyso_62 1 2.765187e-03 7.765109e-06 ; 0.375610 2.461736e-01 9.999071e-01 8.337162e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 457 483 - CB_Lyso_59 OE1_Lyso_62 1 1.750650e-03 2.905979e-06 ; 0.344098 2.636611e-01 7.986748e-01 4.739650e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 457 484 - CB_Lyso_59 OE2_Lyso_62 1 1.750650e-03 2.905979e-06 ; 0.344098 2.636611e-01 7.986748e-01 4.739650e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 457 485 - CB_Lyso_59 C_Lyso_62 1 5.133214e-03 8.162040e-05 ; 0.501458 8.070864e-02 7.291480e-03 1.517852e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 457 486 - CB_Lyso_59 CA_Lyso_63 1 0.000000e+00 9.693088e-05 ; 0.462955 -9.693088e-05 1.771275e-04 4.192767e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 457 489 - OG1_Lyso_59 O_Lyso_59 1 0.000000e+00 2.674904e-06 ; 0.343249 -2.674904e-06 9.998977e-01 7.534111e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 458 461 - OG1_Lyso_59 N_Lyso_60 1 0.000000e+00 1.925761e-06 ; 0.333977 -1.925761e-06 9.999678e-01 6.560220e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 458 462 - OG1_Lyso_59 CA_Lyso_60 1 0.000000e+00 5.253790e-06 ; 0.363111 -5.253790e-06 9.940210e-01 4.790128e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 458 463 - OG1_Lyso_59 CB_Lyso_60 1 0.000000e+00 1.324492e-06 ; 0.323721 -1.324492e-06 4.472020e-03 4.488357e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 464 - OG1_Lyso_59 CG_Lyso_60 1 0.000000e+00 3.308718e-06 ; 0.349386 -3.308718e-06 6.158825e-04 3.710798e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 465 - OG1_Lyso_59 CD_Lyso_60 1 0.000000e+00 6.180024e-06 ; 0.368058 -6.180024e-06 4.994750e-05 9.751532e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 466 - OG1_Lyso_59 C_Lyso_60 1 1.239010e-03 3.334375e-06 ; 0.372955 1.151000e-01 8.390214e-01 8.948524e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 458 469 - OG1_Lyso_59 N_Lyso_61 1 5.188215e-04 3.713881e-07 ; 0.299090 1.811957e-01 9.617374e-01 2.836968e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 458 471 - OG1_Lyso_59 CA_Lyso_61 1 1.132848e-03 1.954867e-06 ; 0.346331 1.641218e-01 9.901597e-01 4.070925e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 458 472 - OG1_Lyso_59 CB_Lyso_61 1 1.074668e-03 1.522860e-06 ; 0.335144 1.895957e-01 9.634457e-01 2.413723e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 473 - OG1_Lyso_59 CG_Lyso_61 1 3.825346e-04 2.318905e-07 ; 0.290917 1.577606e-01 2.897617e-01 1.348185e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 458 474 - OG1_Lyso_59 OD1_Lyso_61 1 7.314170e-05 1.233950e-08 ; 0.235065 1.083859e-01 1.095742e-01 1.331641e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 458 475 - OG1_Lyso_59 OD2_Lyso_61 1 7.314170e-05 1.233950e-08 ; 0.235065 1.083859e-01 1.095742e-01 1.331641e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 458 476 - OG1_Lyso_59 C_Lyso_61 1 1.609903e-03 2.791831e-06 ; 0.346616 2.320866e-01 9.275099e-01 1.017050e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 458 477 - OG1_Lyso_59 N_Lyso_62 1 4.653205e-04 1.594774e-07 ; 0.264540 3.394259e-01 9.888992e-01 1.177667e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 458 479 - OG1_Lyso_59 CA_Lyso_62 1 1.849561e-03 3.102933e-06 ; 0.344707 2.756162e-01 9.969489e-01 4.689080e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 458 480 - OG1_Lyso_59 CB_Lyso_62 1 8.773530e-04 6.627636e-07 ; 0.301785 2.903555e-01 9.997843e-01 3.530592e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 481 - OG1_Lyso_59 CG_Lyso_62 1 6.212264e-04 3.620439e-07 ; 0.289014 2.664886e-01 9.999219e-01 5.616480e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 458 482 - OG1_Lyso_59 CD_Lyso_62 1 7.394086e-04 4.675901e-07 ; 0.292975 2.923100e-01 9.998896e-01 3.399287e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 458 483 - OG1_Lyso_59 OE1_Lyso_62 1 3.874174e-04 1.287675e-07 ; 0.263191 2.914017e-01 6.642836e-01 2.298580e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 458 484 - OG1_Lyso_59 OE2_Lyso_62 1 3.874174e-04 1.287675e-07 ; 0.263191 2.914017e-01 6.642836e-01 2.298580e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 458 485 - OG1_Lyso_59 N_Lyso_63 1 0.000000e+00 1.333087e-06 ; 0.323895 -1.333087e-06 1.677500e-06 2.105600e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 458 488 - CG2_Lyso_59 O_Lyso_59 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 4.908386e-01 9.045944e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 459 461 - CG2_Lyso_59 N_Lyso_60 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.999843e-01 9.765104e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 459 462 - CG2_Lyso_59 CA_Lyso_60 1 0.000000e+00 2.607285e-04 ; 0.502746 -2.607285e-04 8.109236e-01 6.742237e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 459 463 - CG2_Lyso_59 CB_Lyso_60 1 0.000000e+00 3.140975e-05 ; 0.421459 -3.140975e-05 5.000000e-09 1.198959e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 464 - CG2_Lyso_59 CG_Lyso_60 1 0.000000e+00 1.959559e-05 ; 0.405210 -1.959559e-05 6.340000e-06 4.420661e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 465 - CG2_Lyso_59 CD_Lyso_60 1 0.000000e+00 1.905001e-05 ; 0.404257 -1.905001e-05 9.400000e-07 1.304988e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 466 - CG2_Lyso_59 N_Lyso_61 1 0.000000e+00 2.803976e-06 ; 0.344599 -2.803976e-06 7.950900e-04 6.521039e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 459 471 - CG2_Lyso_59 CA_Lyso_61 1 0.000000e+00 1.374322e-04 ; 0.476622 -1.374322e-04 1.012112e-01 1.174481e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 459 472 - CG2_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.205717e-04 ; 0.471452 -1.205717e-04 7.736527e-02 4.885657e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 473 - CG2_Lyso_59 CG_Lyso_61 1 0.000000e+00 1.488620e-05 ; 0.396034 -1.488620e-05 4.212114e-02 3.689589e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 459 474 - CG2_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.539342e-02 2.558854e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 459 475 - CG2_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.539342e-02 2.558854e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 459 476 - CG2_Lyso_59 N_Lyso_62 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 7.496475e-03 2.127887e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 459 479 - CG2_Lyso_59 CA_Lyso_62 1 1.418757e-02 2.727977e-04 ; 0.517593 1.844657e-01 3.502995e-01 9.696677e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 459 480 - CG2_Lyso_59 CB_Lyso_62 1 8.227529e-03 7.098058e-05 ; 0.452875 2.384182e-01 8.945712e-01 8.672975e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 481 - CG2_Lyso_59 CG_Lyso_62 1 4.872614e-03 2.512264e-05 ; 0.415640 2.362646e-01 9.639206e-01 9.744990e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 459 482 - CG2_Lyso_59 CD_Lyso_62 1 2.149788e-03 4.349935e-06 ; 0.355643 2.656125e-01 9.810773e-01 5.605307e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 459 483 - CG2_Lyso_59 OE1_Lyso_62 1 1.369595e-03 1.648015e-06 ; 0.326133 2.845529e-01 7.694306e-01 3.041680e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 459 484 - CG2_Lyso_59 OE2_Lyso_62 1 1.369595e-03 1.648015e-06 ; 0.326133 2.845529e-01 7.694306e-01 3.041680e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 459 485 - C_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.578014e-05 ; 0.434900 -4.578014e-05 9.998805e-01 9.994748e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 465 - C_Lyso_59 CD_Lyso_60 1 0.000000e+00 5.249264e-05 ; 0.439887 -5.249264e-05 7.444737e-03 3.933716e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 466 - C_Lyso_59 CE_Lyso_60 1 0.000000e+00 5.415180e-06 ; 0.364028 -5.415180e-06 4.381350e-04 6.532834e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 467 - C_Lyso_59 O_Lyso_60 1 0.000000e+00 4.761404e-06 ; 0.360145 -4.761404e-06 9.999781e-01 8.897159e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 460 470 - C_Lyso_59 N_Lyso_61 1 0.000000e+00 6.453724e-07 ; 0.304895 -6.453724e-07 9.999981e-01 9.435816e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 460 471 - C_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.255598e-06 ; 0.348915 -3.255598e-06 9.999966e-01 7.338965e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 460 472 - C_Lyso_59 CB_Lyso_61 1 3.448591e-03 3.200424e-05 ; 0.458417 9.290002e-02 5.562740e-01 9.135789e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 473 - C_Lyso_59 CG_Lyso_61 1 0.000000e+00 5.541990e-06 ; 0.364731 -5.541990e-06 3.468730e-02 4.647405e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 460 474 - C_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.973826e-07 ; 0.285831 -2.973826e-07 2.515600e-02 2.479295e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 460 475 - C_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.973826e-07 ; 0.285831 -2.973826e-07 2.515600e-02 2.479295e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 460 476 - C_Lyso_59 C_Lyso_61 1 3.134014e-03 1.367619e-05 ; 0.404244 1.795465e-01 9.961260e-01 3.034174e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 460 477 - C_Lyso_59 N_Lyso_62 1 1.713677e-03 2.544286e-06 ; 0.337758 2.885571e-01 9.999989e-01 3.657027e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 460 479 - C_Lyso_59 CA_Lyso_62 1 4.419142e-03 1.785050e-05 ; 0.399073 2.735052e-01 1.000000e+00 4.900522e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 460 480 - C_Lyso_59 CB_Lyso_62 1 3.353077e-03 9.639554e-06 ; 0.377082 2.915884e-01 9.999880e-01 3.447660e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 481 - C_Lyso_59 CG_Lyso_62 1 8.918806e-03 7.109644e-05 ; 0.446948 2.797085e-01 9.461952e-01 4.109950e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 460 482 - C_Lyso_59 CD_Lyso_62 1 3.848293e-03 2.688082e-05 ; 0.437216 1.377317e-01 1.958121e-02 2.620600e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 460 483 - C_Lyso_59 OE1_Lyso_62 1 1.509452e-03 4.914323e-06 ; 0.384982 1.159084e-01 1.280977e-02 4.617500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 460 484 - C_Lyso_59 OE2_Lyso_62 1 1.509452e-03 4.914323e-06 ; 0.384982 1.159084e-01 1.280977e-02 4.617500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 460 485 - C_Lyso_59 C_Lyso_62 1 7.823884e-03 4.618629e-05 ; 0.425124 3.313383e-01 8.449911e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 460 486 - C_Lyso_59 N_Lyso_63 1 3.064180e-03 6.903929e-06 ; 0.362074 3.399949e-01 9.999006e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 460 488 - C_Lyso_59 CA_Lyso_63 1 1.038682e-02 7.933158e-05 ; 0.443773 3.399846e-01 9.997014e-01 2.501275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 460 489 - C_Lyso_59 CB_Lyso_63 1 5.649364e-03 2.347771e-05 ; 0.400968 3.398469e-01 9.970283e-01 1.155310e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 460 490 - O_Lyso_59 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 461 - O_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999934e-01 9.999630e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 464 - O_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.135952e-02 6.369105e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 465 - O_Lyso_59 CD_Lyso_60 1 0.000000e+00 4.043069e-06 ; 0.355271 -4.043069e-06 7.043250e-05 1.439807e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 466 - O_Lyso_59 C_Lyso_60 1 0.000000e+00 3.751132e-07 ; 0.291416 -3.751132e-07 1.000000e+00 9.764999e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 469 - O_Lyso_59 O_Lyso_60 1 0.000000e+00 2.622918e-06 ; 0.342688 -2.622918e-06 9.999985e-01 8.467611e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 461 470 - O_Lyso_59 N_Lyso_61 1 0.000000e+00 1.193623e-06 ; 0.320927 -1.193623e-06 9.999961e-01 5.795793e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 461 471 - O_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.371909e-06 ; 0.349937 -3.371909e-06 9.999718e-01 4.242905e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 461 472 - O_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.332418e-06 ; 0.323882 -1.332418e-06 4.052412e-03 9.455102e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 473 - O_Lyso_59 CG_Lyso_61 1 0.000000e+00 8.801518e-07 ; 0.312881 -8.801518e-07 5.512125e-04 9.385084e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 474 - O_Lyso_59 OD1_Lyso_61 1 0.000000e+00 9.544957e-06 ; 0.381635 -9.544957e-06 2.485226e-02 1.992699e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 461 475 - O_Lyso_59 OD2_Lyso_61 1 0.000000e+00 9.544957e-06 ; 0.381635 -9.544957e-06 2.485226e-02 1.992699e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 461 476 - O_Lyso_59 C_Lyso_61 1 1.723329e-03 3.591181e-06 ; 0.357392 2.067468e-01 9.733153e-01 1.746916e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 477 - O_Lyso_59 O_Lyso_61 1 2.490449e-03 1.586009e-05 ; 0.430531 9.776636e-02 4.365455e-01 6.522145e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 461 478 - O_Lyso_59 N_Lyso_62 1 5.354334e-04 2.640663e-07 ; 0.281083 2.714176e-01 9.999613e-01 5.103355e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 461 479 - O_Lyso_59 CA_Lyso_62 1 1.151868e-03 1.306317e-06 ; 0.322929 2.539203e-01 1.000000e+00 7.171960e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 461 480 - O_Lyso_59 CB_Lyso_62 1 9.874171e-04 9.031268e-07 ; 0.311560 2.698936e-01 9.999957e-01 5.257037e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 481 - O_Lyso_59 CG_Lyso_62 1 4.592720e-03 2.046406e-05 ; 0.405652 2.576844e-01 7.967692e-01 5.311070e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 461 482 - O_Lyso_59 CD_Lyso_62 1 0.000000e+00 8.835986e-07 ; 0.312983 -8.835986e-07 1.634825e-03 2.571527e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 483 - O_Lyso_59 OE1_Lyso_62 1 3.977445e-03 1.703496e-05 ; 0.402986 2.321706e-01 4.503488e-01 4.930180e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 461 484 - O_Lyso_59 OE2_Lyso_62 1 3.977445e-03 1.703496e-05 ; 0.402986 2.321706e-01 4.503488e-01 4.930180e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 461 485 - O_Lyso_59 C_Lyso_62 1 1.715076e-03 2.162869e-06 ; 0.328694 3.399981e-01 9.999640e-01 9.124450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 486 - O_Lyso_59 O_Lyso_62 1 6.791024e-03 4.438273e-05 ; 0.432394 2.597745e-01 6.982682e-01 4.469107e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 461 487 - O_Lyso_59 N_Lyso_63 1 3.607253e-04 9.567847e-08 ; 0.253478 3.400000e-01 1.000000e+00 1.790000e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 461 488 - O_Lyso_59 CA_Lyso_63 1 1.969123e-03 2.851064e-06 ; 0.336348 3.400000e-01 1.000000e+00 5.904925e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 461 489 - O_Lyso_59 CB_Lyso_63 1 1.010482e-03 7.507891e-07 ; 0.300953 3.399999e-01 9.999985e-01 7.416650e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 461 490 - O_Lyso_59 C_Lyso_63 1 0.000000e+00 1.042200e-06 ; 0.317319 -1.042200e-06 2.405900e-04 2.480250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 461 491 - O_Lyso_59 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 492 - O_Lyso_59 N_Lyso_64 1 0.000000e+00 9.284155e-07 ; 0.314276 -9.284155e-07 2.790000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 461 493 - O_Lyso_59 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 498 - O_Lyso_59 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 499 - O_Lyso_59 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 501 - O_Lyso_59 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 510 - O_Lyso_59 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 518 - O_Lyso_59 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 529 - O_Lyso_59 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 534 - O_Lyso_59 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 537 - O_Lyso_59 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 543 - O_Lyso_59 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 546 - O_Lyso_59 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 551 - O_Lyso_59 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 552 - O_Lyso_59 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 554 - O_Lyso_59 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 561 - O_Lyso_59 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 566 - O_Lyso_59 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 567 - O_Lyso_59 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 569 - O_Lyso_59 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 574 - O_Lyso_59 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 579 - O_Lyso_59 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 586 - O_Lyso_59 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 597 - O_Lyso_59 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 601 - O_Lyso_59 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 609 - O_Lyso_59 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 617 - O_Lyso_59 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 628 - O_Lyso_59 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 633 - O_Lyso_59 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 636 - O_Lyso_59 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 641 - O_Lyso_59 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 650 - O_Lyso_59 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 658 - O_Lyso_59 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 667 - O_Lyso_59 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 674 - O_Lyso_59 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 681 - O_Lyso_59 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 693 - O_Lyso_59 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 698 - O_Lyso_59 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 699 - O_Lyso_59 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 701 - O_Lyso_59 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 707 - O_Lyso_59 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 715 - O_Lyso_59 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 720 - O_Lyso_59 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 721 - O_Lyso_59 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 723 - O_Lyso_59 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 728 - O_Lyso_59 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 735 - O_Lyso_59 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 746 - O_Lyso_59 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 757 - O_Lyso_59 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 762 - O_Lyso_59 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 767 - O_Lyso_59 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 772 - O_Lyso_59 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 780 - O_Lyso_59 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 785 - O_Lyso_59 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 788 - O_Lyso_59 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 796 - O_Lyso_59 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 803 - O_Lyso_59 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 814 - O_Lyso_59 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 820 - O_Lyso_59 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 823 - O_Lyso_59 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 831 - O_Lyso_59 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 835 - O_Lyso_59 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 841 - O_Lyso_59 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 842 - O_Lyso_59 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 844 - O_Lyso_59 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 851 - O_Lyso_59 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 855 - O_Lyso_59 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 862 - O_Lyso_59 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 867 - O_Lyso_59 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 871 - O_Lyso_59 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 882 - O_Lyso_59 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 889 - O_Lyso_59 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 894 - O_Lyso_59 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 897 - O_Lyso_59 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 903 - O_Lyso_59 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 911 - O_Lyso_59 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 922 - O_Lyso_59 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 930 - O_Lyso_59 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 938 - O_Lyso_59 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 944 - O_Lyso_59 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 947 - O_Lyso_59 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 953 - O_Lyso_59 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 956 - O_Lyso_59 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 965 - O_Lyso_59 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 976 - O_Lyso_59 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 990 - O_Lyso_59 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 995 - O_Lyso_59 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 996 - O_Lyso_59 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 998 - O_Lyso_59 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1004 - O_Lyso_59 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1005 - O_Lyso_59 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1007 - O_Lyso_59 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1012 - O_Lyso_59 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1017 - O_Lyso_59 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1024 - O_Lyso_59 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1029 - O_Lyso_59 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1032 - O_Lyso_59 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1040 - O_Lyso_59 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1045 - O_Lyso_59 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1054 - O_Lyso_59 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1060 - O_Lyso_59 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1071 - O_Lyso_59 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1085 - O_Lyso_59 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1097 - O_Lyso_59 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1102 - O_Lyso_59 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1105 - O_Lyso_59 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1111 - O_Lyso_59 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1114 - O_Lyso_59 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1121 - O_Lyso_59 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1128 - O_Lyso_59 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1133 - O_Lyso_59 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1136 - O_Lyso_59 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1147 - O_Lyso_59 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1152 - O_Lyso_59 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1161 - O_Lyso_59 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1172 - O_Lyso_59 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1179 - O_Lyso_59 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1187 - O_Lyso_59 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1194 - O_Lyso_59 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1201 - O_Lyso_59 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1206 - O_Lyso_59 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1217 - O_Lyso_59 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1224 - O_Lyso_59 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1228 - O_Lyso_59 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1235 - O_Lyso_59 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1249 - O_Lyso_59 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1254 - O_Lyso_59 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1255 - O_Lyso_59 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1257 - O_Lyso_59 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1262 - O_Lyso_59 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 461 1274 - O_Lyso_59 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1283 - O_Lyso_59 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 461 1284 - N_Lyso_60 CD_Lyso_60 1 0.000000e+00 2.668978e-05 ; 0.415779 -2.668978e-05 8.961744e-01 9.382584e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 462 466 - N_Lyso_60 CE_Lyso_60 1 0.000000e+00 1.435183e-05 ; 0.394829 -1.435183e-05 7.828141e-02 2.600697e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 462 467 - N_Lyso_60 NZ_Lyso_60 1 0.000000e+00 7.555380e-07 ; 0.308926 -7.555380e-07 2.990020e-03 3.532260e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 462 468 - N_Lyso_60 CA_Lyso_61 1 0.000000e+00 4.210847e-06 ; 0.356476 -4.210847e-06 9.999957e-01 9.999766e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 462 472 - N_Lyso_60 CB_Lyso_61 1 0.000000e+00 5.796773e-06 ; 0.366099 -5.796773e-06 4.610558e-01 1.641029e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 462 473 - N_Lyso_60 CG_Lyso_61 1 0.000000e+00 5.717518e-06 ; 0.365680 -5.717518e-06 1.599069e-02 3.357321e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 462 474 - N_Lyso_60 OD1_Lyso_61 1 0.000000e+00 5.982317e-07 ; 0.302974 -5.982317e-07 2.707796e-02 1.842300e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 462 475 - N_Lyso_60 OD2_Lyso_61 1 0.000000e+00 5.982317e-07 ; 0.302974 -5.982317e-07 2.707796e-02 1.842300e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 462 476 - N_Lyso_60 C_Lyso_61 1 2.016763e-03 1.012222e-05 ; 0.413781 1.004556e-01 3.533990e-01 5.010894e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 462 477 - N_Lyso_60 N_Lyso_62 1 3.186653e-03 1.028065e-05 ; 0.384398 2.469387e-01 7.350620e-01 6.038392e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 462 479 - N_Lyso_60 CA_Lyso_62 1 1.136251e-02 1.198530e-04 ; 0.468305 2.693018e-01 6.857750e-01 3.646882e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 462 480 - N_Lyso_60 CB_Lyso_62 1 5.535040e-03 4.449017e-05 ; 0.447566 1.721541e-01 3.824177e-02 8.199350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 462 481 - N_Lyso_60 CG_Lyso_62 1 0.000000e+00 7.465587e-06 ; 0.373900 -7.465587e-06 1.475000e-06 1.091590e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 462 482 - N_Lyso_60 N_Lyso_63 1 2.367833e-03 9.388835e-06 ; 0.397842 1.492899e-01 2.451598e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 462 488 - N_Lyso_60 CA_Lyso_63 1 1.200233e-02 1.363778e-04 ; 0.474147 2.640752e-01 2.284616e-01 1.904825e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 462 489 - N_Lyso_60 CB_Lyso_63 1 7.265735e-03 4.219826e-05 ; 0.423971 3.127553e-01 5.887318e-01 1.070272e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 462 490 - CA_Lyso_60 CE_Lyso_60 1 0.000000e+00 4.029152e-05 ; 0.430296 -4.029152e-05 9.999971e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 467 - CA_Lyso_60 NZ_Lyso_60 1 0.000000e+00 2.889328e-05 ; 0.418536 -2.889328e-05 3.898837e-01 6.255865e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 463 468 - CA_Lyso_60 CB_Lyso_61 1 0.000000e+00 4.697546e-05 ; 0.435835 -4.697546e-05 1.000000e+00 9.999952e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 473 - CA_Lyso_60 CG_Lyso_61 1 0.000000e+00 2.584587e-05 ; 0.414667 -2.584587e-05 8.451387e-01 7.656975e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 463 474 - CA_Lyso_60 OD1_Lyso_61 1 0.000000e+00 7.113230e-06 ; 0.372396 -7.113230e-06 2.526688e-01 2.924054e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 463 475 - CA_Lyso_60 OD2_Lyso_61 1 0.000000e+00 7.113230e-06 ; 0.372396 -7.113230e-06 2.526688e-01 2.924054e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 463 476 - CA_Lyso_60 C_Lyso_61 1 0.000000e+00 1.117727e-05 ; 0.386689 -1.117727e-05 9.999973e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 463 477 - CA_Lyso_60 O_Lyso_61 1 0.000000e+00 5.605628e-05 ; 0.442302 -5.605628e-05 8.353428e-02 7.853658e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 463 478 - CA_Lyso_60 N_Lyso_62 1 0.000000e+00 4.748772e-06 ; 0.360066 -4.748772e-06 1.000000e+00 4.413589e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 463 479 - CA_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.470386e-05 ; 0.413108 -2.470386e-05 9.999963e-01 4.401724e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 463 480 - CA_Lyso_60 CB_Lyso_62 1 8.130921e-03 1.638191e-04 ; 0.521640 1.008916e-01 9.070999e-01 1.275333e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 481 - CA_Lyso_60 CG_Lyso_62 1 0.000000e+00 3.502901e-05 ; 0.425307 -3.502901e-05 2.154025e-04 1.234800e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 482 - CA_Lyso_60 C_Lyso_62 1 9.045934e-03 1.167581e-04 ; 0.484327 1.752104e-01 8.481722e-01 2.810792e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 463 486 - CA_Lyso_60 N_Lyso_63 1 5.056515e-03 2.116877e-05 ; 0.401459 3.019583e-01 9.999905e-01 2.818067e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 463 488 - CA_Lyso_60 CA_Lyso_63 1 6.509272e-03 5.108234e-05 ; 0.445783 2.073643e-01 9.999936e-01 1.773377e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 463 489 - CA_Lyso_60 CB_Lyso_63 1 2.705599e-03 8.119199e-06 ; 0.379788 2.253998e-01 9.999983e-01 1.248799e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 463 490 - CA_Lyso_60 C_Lyso_63 1 1.731518e-02 2.408370e-04 ; 0.490399 3.112224e-01 5.714422e-01 2.902200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 463 491 - CA_Lyso_60 N_Lyso_64 1 1.199842e-02 1.075375e-04 ; 0.455763 3.346786e-01 9.016973e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 463 493 - CA_Lyso_60 CA_Lyso_64 1 3.685460e-02 1.012665e-03 ; 0.549325 3.353185e-01 9.129874e-01 4.997550e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 463 494 - CA_Lyso_60 CB_Lyso_64 1 2.502743e-02 4.735246e-04 ; 0.516204 3.306966e-01 8.345127e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 495 - CA_Lyso_60 CG_Lyso_64 1 1.213193e-02 1.550580e-04 ; 0.483534 2.373044e-01 1.357481e-01 2.944000e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 463 496 - CA_Lyso_60 CD_Lyso_64 1 8.820186e-03 1.012016e-04 ; 0.474918 1.921799e-01 5.644901e-02 2.323400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 463 497 - CB_Lyso_60 NZ_Lyso_60 1 0.000000e+00 9.649498e-06 ; 0.381981 -9.649498e-06 9.998185e-01 9.990942e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 464 468 - CB_Lyso_60 CA_Lyso_61 1 0.000000e+00 3.363792e-05 ; 0.423873 -3.363792e-05 1.000000e+00 9.999902e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 464 472 - CB_Lyso_60 CB_Lyso_61 1 0.000000e+00 1.937261e-05 ; 0.404823 -1.937261e-05 8.281299e-01 4.836476e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 464 473 - CB_Lyso_60 CG_Lyso_61 1 0.000000e+00 1.242451e-05 ; 0.390113 -1.242451e-05 2.447934e-01 7.940314e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 464 474 - CB_Lyso_60 OD1_Lyso_61 1 0.000000e+00 4.590676e-06 ; 0.359051 -4.590676e-06 1.236722e-01 3.340798e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 464 475 - CB_Lyso_60 OD2_Lyso_61 1 0.000000e+00 4.590676e-06 ; 0.359051 -4.590676e-06 1.236722e-01 3.340798e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 464 476 - CB_Lyso_60 C_Lyso_61 1 0.000000e+00 1.265834e-04 ; 0.473367 -1.265834e-04 9.566930e-03 6.896036e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 464 477 - CB_Lyso_60 N_Lyso_63 1 0.000000e+00 7.361449e-06 ; 0.373462 -7.361449e-06 5.927500e-06 4.481587e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 464 488 - CB_Lyso_60 CA_Lyso_63 1 8.743667e-03 2.016459e-04 ; 0.533518 9.478463e-02 1.231247e-01 1.949337e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 464 489 - CB_Lyso_60 CB_Lyso_63 1 8.129537e-03 8.941079e-05 ; 0.471579 1.847914e-01 5.210064e-01 1.433098e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 464 490 - CB_Lyso_60 CA_Lyso_64 1 0.000000e+00 5.421325e-05 ; 0.441071 -5.421325e-05 1.279500e-05 3.095000e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 464 494 - CB_Lyso_60 CG_Lyso_64 1 1.088022e-02 1.490986e-04 ; 0.489184 1.984914e-01 6.381999e-02 9.908750e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 464 496 - CB_Lyso_60 CD_Lyso_64 1 5.660140e-03 4.906508e-05 ; 0.453236 1.632382e-01 3.215459e-02 8.064625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 464 497 - CB_Lyso_60 OE1_Lyso_64 1 1.346870e-03 5.801630e-06 ; 0.403370 7.817022e-02 6.149527e-03 6.570075e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 464 498 - CB_Lyso_60 OE2_Lyso_64 1 1.346870e-03 5.801630e-06 ; 0.403370 7.817022e-02 6.149527e-03 6.570075e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 464 499 - CG_Lyso_60 O_Lyso_60 1 0.000000e+00 2.754691e-06 ; 0.344091 -2.754691e-06 9.969301e-01 9.636085e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 465 470 - CG_Lyso_60 N_Lyso_61 1 0.000000e+00 6.346687e-06 ; 0.368875 -6.346687e-06 9.996941e-01 9.931031e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 465 471 - CG_Lyso_60 CA_Lyso_61 1 0.000000e+00 4.624420e-05 ; 0.435266 -4.624420e-05 8.758305e-01 8.335550e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 465 472 - CG_Lyso_60 CB_Lyso_61 1 0.000000e+00 2.775286e-05 ; 0.417134 -2.775286e-05 1.171078e-01 1.731938e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 465 473 - CG_Lyso_60 CG_Lyso_61 1 0.000000e+00 1.127659e-05 ; 0.386974 -1.127659e-05 7.629861e-02 3.750052e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 465 474 - CG_Lyso_60 OD1_Lyso_61 1 0.000000e+00 3.616091e-06 ; 0.351982 -3.616091e-06 6.302953e-02 2.042358e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 465 475 - CG_Lyso_60 OD2_Lyso_61 1 0.000000e+00 3.616091e-06 ; 0.351982 -3.616091e-06 6.302953e-02 2.042358e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 465 476 - CG_Lyso_60 C_Lyso_61 1 0.000000e+00 1.001664e-05 ; 0.383172 -1.001664e-05 3.479000e-05 3.016297e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 465 477 - CG_Lyso_60 CA_Lyso_63 1 7.977155e-03 1.811647e-04 ; 0.532154 8.781377e-02 6.643387e-02 1.204482e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 465 489 - CG_Lyso_60 CB_Lyso_63 1 7.770699e-03 8.352875e-05 ; 0.469782 1.807275e-01 3.327390e-01 9.905042e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 465 490 - CG_Lyso_60 N_Lyso_64 1 0.000000e+00 4.223895e-06 ; 0.356568 -4.223895e-06 5.021200e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 465 493 - CG_Lyso_60 CA_Lyso_64 1 1.679449e-02 3.887009e-04 ; 0.533836 1.814087e-01 4.578183e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 465 494 - CG_Lyso_60 CB_Lyso_64 1 1.436811e-02 1.952702e-04 ; 0.488509 2.643038e-01 2.294794e-01 3.339500e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 465 495 - CG_Lyso_60 CG_Lyso_64 1 4.434800e-03 2.131653e-05 ; 0.410809 2.306596e-01 1.192939e-01 4.711950e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 465 496 - CG_Lyso_60 CD_Lyso_64 1 2.107739e-03 4.941940e-06 ; 0.364485 2.247378e-01 1.063184e-01 9.210125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 465 497 - CG_Lyso_60 OE1_Lyso_64 1 7.920447e-04 8.099825e-07 ; 0.317410 1.936260e-01 5.805885e-02 9.059300e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 465 498 - CG_Lyso_60 OE2_Lyso_64 1 7.920447e-04 8.099825e-07 ; 0.317410 1.936260e-01 5.805885e-02 9.059300e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 465 499 - CD_Lyso_60 C_Lyso_60 1 0.000000e+00 1.417934e-06 ; 0.325565 -1.417934e-06 9.984900e-01 9.945751e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 466 469 - CD_Lyso_60 O_Lyso_60 1 0.000000e+00 1.199587e-06 ; 0.321060 -1.199587e-06 3.957148e-01 2.932029e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 466 470 - CD_Lyso_60 N_Lyso_61 1 0.000000e+00 2.404393e-06 ; 0.340213 -2.404393e-06 2.374786e-01 3.349779e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 466 471 - CD_Lyso_60 CA_Lyso_61 1 0.000000e+00 1.191586e-05 ; 0.388756 -1.191586e-05 1.742087e-01 2.849480e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 466 472 - CD_Lyso_60 CB_Lyso_61 1 0.000000e+00 9.580505e-06 ; 0.381753 -9.580505e-06 3.598531e-02 2.440836e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 466 473 - CD_Lyso_60 CG_Lyso_61 1 0.000000e+00 2.342216e-06 ; 0.339471 -2.342216e-06 3.755266e-02 1.078741e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 466 474 - CD_Lyso_60 OD1_Lyso_61 1 0.000000e+00 3.845931e-07 ; 0.292023 -3.845931e-07 3.063864e-02 8.316400e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 466 475 - CD_Lyso_60 OD2_Lyso_61 1 0.000000e+00 3.845931e-07 ; 0.292023 -3.845931e-07 3.063864e-02 8.316400e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 466 476 - CD_Lyso_60 C_Lyso_61 1 0.000000e+00 4.374282e-06 ; 0.357609 -4.374282e-06 8.574650e-04 4.749687e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 466 477 - CD_Lyso_60 CA_Lyso_63 1 0.000000e+00 2.936065e-05 ; 0.419096 -2.936065e-05 4.775975e-04 1.152530e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 466 489 - CD_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.240915e-05 ; 0.390072 -1.240915e-05 3.291567e-03 1.094397e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 466 490 - CD_Lyso_60 N_Lyso_64 1 0.000000e+00 5.126742e-06 ; 0.362371 -5.126742e-06 9.899500e-05 2.499825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 466 493 - CD_Lyso_60 CA_Lyso_64 1 1.052749e-02 2.075572e-04 ; 0.519759 1.334908e-01 1.803124e-02 7.499400e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 466 494 - CD_Lyso_60 CB_Lyso_64 1 5.314158e-03 3.877941e-05 ; 0.440414 1.820572e-01 4.636276e-02 1.232482e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 466 495 - CD_Lyso_60 CG_Lyso_64 1 4.002325e-03 2.122712e-05 ; 0.417603 1.886573e-01 8.790923e-02 2.242950e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 466 496 - CD_Lyso_60 CD_Lyso_64 1 1.717904e-03 4.000399e-06 ; 0.364069 1.844312e-01 1.014220e-01 2.809357e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 466 497 - CD_Lyso_60 OE1_Lyso_64 1 7.539066e-04 8.109374e-07 ; 0.320095 1.752217e-01 5.855924e-02 1.940192e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 466 498 - CD_Lyso_60 OE2_Lyso_64 1 7.539066e-04 8.109374e-07 ; 0.320095 1.752217e-01 5.855924e-02 1.940192e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 466 499 - CE_Lyso_60 C_Lyso_60 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.245856e-01 3.598756e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 467 469 - CE_Lyso_60 O_Lyso_60 1 0.000000e+00 2.015656e-07 ; 0.276716 -2.015656e-07 5.269593e-02 5.748816e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 467 470 - CE_Lyso_60 N_Lyso_61 1 0.000000e+00 4.519018e-07 ; 0.295974 -4.519018e-07 7.503136e-02 5.878594e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 467 471 - CE_Lyso_60 CA_Lyso_61 1 0.000000e+00 3.181365e-06 ; 0.348245 -3.181365e-06 1.031138e-01 8.223666e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 467 472 - CE_Lyso_60 CB_Lyso_61 1 0.000000e+00 6.124421e-06 ; 0.367781 -6.124421e-06 2.542877e-02 1.263251e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 467 473 - CE_Lyso_60 CG_Lyso_61 1 9.640646e-04 3.246285e-06 ; 0.387151 7.157571e-02 3.845012e-02 9.559590e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 467 474 - CE_Lyso_60 OD1_Lyso_61 1 3.173896e-04 2.828657e-07 ; 0.310216 8.903181e-02 4.071172e-02 7.208482e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 467 475 - CE_Lyso_60 OD2_Lyso_61 1 3.173896e-04 2.828657e-07 ; 0.310216 8.903181e-02 4.071172e-02 7.208482e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 467 476 - CE_Lyso_60 C_Lyso_61 1 0.000000e+00 4.212153e-05 ; 0.431892 -4.212153e-05 5.497585e-03 2.536587e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 467 477 - CE_Lyso_60 O_Lyso_61 1 0.000000e+00 3.380486e-06 ; 0.350011 -3.380486e-06 1.657250e-05 5.504446e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 467 478 - CE_Lyso_60 CA_Lyso_63 1 0.000000e+00 4.461462e-05 ; 0.433967 -4.461462e-05 5.652250e-05 1.314277e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 467 489 - CE_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.070201e-05 ; 0.385291 -1.070201e-05 3.596475e-04 1.485553e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 467 490 - CE_Lyso_60 CA_Lyso_64 1 5.109739e-03 6.278326e-05 ; 0.480368 1.039665e-01 1.715487e-02 2.271892e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 467 494 - CE_Lyso_60 CB_Lyso_64 1 2.085325e-03 7.010268e-06 ; 0.387044 1.550790e-01 3.759265e-02 1.842712e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 467 495 - CE_Lyso_60 CG_Lyso_64 1 4.184412e-03 2.542526e-05 ; 0.427174 1.721644e-01 9.432078e-02 3.316462e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 467 496 - CE_Lyso_60 CD_Lyso_64 1 1.317321e-03 2.509666e-06 ; 0.352090 1.728650e-01 1.077859e-01 3.738633e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 467 497 - CE_Lyso_60 OE1_Lyso_64 1 4.398806e-04 2.869607e-07 ; 0.294497 1.685727e-01 6.888565e-02 2.597338e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 467 498 - CE_Lyso_60 OE2_Lyso_64 1 4.398806e-04 2.869607e-07 ; 0.294497 1.685727e-01 6.888565e-02 2.597338e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 467 499 - NZ_Lyso_60 C_Lyso_60 1 0.000000e+00 5.406745e-06 ; 0.363980 -5.406745e-06 8.233112e-02 3.950377e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 468 469 - NZ_Lyso_60 O_Lyso_60 1 0.000000e+00 8.418248e-06 ; 0.377661 -8.418248e-06 1.125424e-02 1.943198e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 468 470 - NZ_Lyso_60 N_Lyso_61 1 0.000000e+00 1.609059e-06 ; 0.329014 -1.609059e-06 1.697899e-02 1.449349e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 468 471 - NZ_Lyso_60 CA_Lyso_61 1 0.000000e+00 3.565510e-06 ; 0.351569 -3.565510e-06 5.021554e-02 2.941079e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 468 472 - NZ_Lyso_60 CB_Lyso_61 1 0.000000e+00 4.533557e-06 ; 0.358677 -4.533557e-06 1.536444e-02 7.368422e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 468 473 - NZ_Lyso_60 CG_Lyso_61 1 4.192488e-04 5.150858e-07 ; 0.327266 8.531083e-02 2.244939e-02 4.273195e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 468 474 - NZ_Lyso_60 OD1_Lyso_61 1 8.327977e-05 1.447592e-08 ; 0.236239 1.197769e-01 3.920470e-02 3.817857e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 468 475 - NZ_Lyso_60 OD2_Lyso_61 1 8.327977e-05 1.447592e-08 ; 0.236239 1.197769e-01 3.920470e-02 3.817857e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 468 476 - NZ_Lyso_60 C_Lyso_61 1 0.000000e+00 2.583807e-06 ; 0.342259 -2.583807e-06 6.243250e-05 2.083756e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 468 477 - NZ_Lyso_60 CB_Lyso_64 1 2.615816e-03 1.037394e-05 ; 0.397853 1.648962e-01 3.320816e-02 1.216142e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 468 495 - NZ_Lyso_60 CG_Lyso_64 1 3.348644e-03 1.568899e-05 ; 0.409061 1.786829e-01 7.952649e-02 2.463375e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 468 496 - NZ_Lyso_60 CD_Lyso_64 1 5.210675e-04 3.920896e-07 ; 0.301589 1.731181e-01 1.039425e-01 3.587622e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 468 497 - NZ_Lyso_60 OE1_Lyso_64 1 9.802376e-05 1.331044e-08 ; 0.226713 1.804721e-01 9.178460e-02 2.745862e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 468 498 - NZ_Lyso_60 OE2_Lyso_64 1 9.802376e-05 1.331044e-08 ; 0.226713 1.804721e-01 9.178460e-02 2.745862e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 468 499 - C_Lyso_60 CG_Lyso_61 1 0.000000e+00 7.285401e-06 ; 0.373139 -7.285401e-06 9.062410e-01 9.222273e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 469 474 - C_Lyso_60 OD1_Lyso_61 1 0.000000e+00 2.058263e-06 ; 0.335834 -2.058263e-06 3.729684e-01 3.470474e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 469 475 - C_Lyso_60 OD2_Lyso_61 1 0.000000e+00 2.058263e-06 ; 0.335834 -2.058263e-06 3.729684e-01 3.470474e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 469 476 - C_Lyso_60 O_Lyso_61 1 0.000000e+00 6.167156e-06 ; 0.367994 -6.167156e-06 9.995936e-01 9.530957e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 469 478 - C_Lyso_60 N_Lyso_62 1 0.000000e+00 1.467640e-06 ; 0.326501 -1.467640e-06 9.999995e-01 9.803488e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 469 479 - C_Lyso_60 CA_Lyso_62 1 0.000000e+00 5.196298e-06 ; 0.362778 -5.196298e-06 1.000000e+00 8.809457e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 469 480 - C_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.380458e-05 ; 0.393552 -1.380458e-05 5.435419e-01 2.545935e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 469 481 - C_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.059169e-05 ; 0.384958 -1.059169e-05 1.063000e-05 1.947652e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 469 482 - C_Lyso_60 C_Lyso_62 1 2.972909e-03 1.378218e-05 ; 0.408341 1.603191e-01 9.807662e-01 4.341775e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 469 486 - C_Lyso_60 N_Lyso_63 1 1.526687e-03 2.423686e-06 ; 0.341550 2.404162e-01 9.999871e-01 9.325552e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 469 488 - C_Lyso_60 CA_Lyso_63 1 3.635731e-03 1.482227e-05 ; 0.399687 2.229506e-01 1.000000e+00 1.309717e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 469 489 - C_Lyso_60 CB_Lyso_63 1 2.723394e-03 7.645027e-06 ; 0.375588 2.425392e-01 9.998645e-01 8.947305e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 469 490 - C_Lyso_60 C_Lyso_63 1 7.630729e-03 4.427731e-05 ; 0.423906 3.287690e-01 8.038110e-01 1.896325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 469 491 - C_Lyso_60 N_Lyso_64 1 3.080026e-03 6.977522e-06 ; 0.362402 3.398973e-01 9.980044e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 469 493 - C_Lyso_60 CA_Lyso_64 1 1.050018e-02 8.110293e-05 ; 0.444604 3.398579e-01 9.972406e-01 8.221750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 469 494 - C_Lyso_60 CB_Lyso_64 1 5.784297e-03 2.461227e-05 ; 0.402547 3.398517e-01 9.971212e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 469 495 - C_Lyso_60 CG_Lyso_64 1 3.754415e-03 1.467055e-05 ; 0.396872 2.402028e-01 1.436186e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 469 496 - C_Lyso_60 CD_Lyso_64 1 3.455625e-03 1.412385e-05 ; 0.399857 2.113685e-01 8.197926e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 469 497 - C_Lyso_60 OE1_Lyso_64 1 9.007399e-04 1.861966e-06 ; 0.356913 1.089349e-01 1.118537e-02 3.662500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 469 498 - C_Lyso_60 OE2_Lyso_64 1 9.007399e-04 1.861966e-06 ; 0.356913 1.089349e-01 1.118537e-02 3.662500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 469 499 - O_Lyso_60 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 470 - O_Lyso_60 CB_Lyso_61 1 0.000000e+00 2.549662e-05 ; 0.414197 -2.549662e-05 1.000000e+00 9.999252e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 470 473 - O_Lyso_60 CG_Lyso_61 1 0.000000e+00 1.182382e-05 ; 0.388505 -1.182382e-05 1.275870e-02 2.114860e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 474 - O_Lyso_60 OD1_Lyso_61 1 0.000000e+00 3.641921e-05 ; 0.426688 -3.641921e-05 3.068757e-01 3.359779e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 470 475 - O_Lyso_60 OD2_Lyso_61 1 0.000000e+00 3.641921e-05 ; 0.426688 -3.641921e-05 3.068757e-01 3.359779e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 470 476 - O_Lyso_60 C_Lyso_61 1 0.000000e+00 7.313505e-07 ; 0.308090 -7.313505e-07 9.999938e-01 9.968131e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 477 - O_Lyso_60 O_Lyso_61 1 0.000000e+00 3.146360e-06 ; 0.347924 -3.146360e-06 9.999985e-01 9.690926e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 470 478 - O_Lyso_60 N_Lyso_62 1 0.000000e+00 3.062452e-06 ; 0.347141 -3.062452e-06 9.982501e-01 8.054359e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 470 479 - O_Lyso_60 CA_Lyso_62 1 0.000000e+00 6.242188e-06 ; 0.368365 -6.242188e-06 9.928893e-01 6.549666e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 470 480 - O_Lyso_60 CB_Lyso_62 1 0.000000e+00 2.529203e-06 ; 0.341650 -2.529203e-06 8.715525e-04 2.818964e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 470 481 - O_Lyso_60 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 484 - O_Lyso_60 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 485 - O_Lyso_60 C_Lyso_62 1 1.490334e-03 3.353374e-06 ; 0.361993 1.655866e-01 8.569419e-01 3.424278e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 486 - O_Lyso_60 O_Lyso_62 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.439587e-01 9.989085e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 470 487 - O_Lyso_60 N_Lyso_63 1 4.824992e-04 2.683511e-07 ; 0.286770 2.168851e-01 9.978477e-01 1.470498e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 470 488 - O_Lyso_60 CA_Lyso_63 1 9.481598e-04 1.117181e-06 ; 0.324993 2.011776e-01 1.000000e+00 2.000094e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 470 489 - O_Lyso_60 CB_Lyso_63 1 7.739485e-04 7.086950e-07 ; 0.311619 2.113026e-01 9.996955e-01 1.642150e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 470 490 - O_Lyso_60 C_Lyso_63 1 1.666206e-03 2.115529e-06 ; 0.329065 3.280789e-01 9.964483e-01 1.689745e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 491 - O_Lyso_60 O_Lyso_63 1 6.013803e-03 3.813198e-05 ; 0.430219 2.371095e-01 6.140517e-01 6.106747e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 470 492 - O_Lyso_60 N_Lyso_64 1 3.727788e-04 1.021797e-07 ; 0.254870 3.399993e-01 9.999863e-01 2.481200e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 470 493 - O_Lyso_60 CA_Lyso_64 1 2.058937e-03 3.117079e-06 ; 0.338858 3.399994e-01 9.999891e-01 5.363450e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 470 494 - O_Lyso_60 CB_Lyso_64 1 1.071797e-03 8.446677e-07 ; 0.303922 3.400000e-01 9.999992e-01 7.395125e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 470 495 - O_Lyso_60 CG_Lyso_64 1 1.141382e-03 1.109036e-06 ; 0.314716 2.936677e-01 4.061842e-01 3.726250e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 470 496 - O_Lyso_60 CD_Lyso_64 1 1.321595e-03 1.898483e-06 ; 0.335906 2.300011e-01 1.177761e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 497 - O_Lyso_60 OE1_Lyso_64 1 2.781088e-03 6.762587e-06 ; 0.366705 2.859279e-01 3.494299e-01 8.422150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 470 498 - O_Lyso_60 OE2_Lyso_64 1 2.781088e-03 6.762587e-06 ; 0.366705 2.859279e-01 3.494299e-01 8.422150e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 470 499 - O_Lyso_60 C_Lyso_64 1 0.000000e+00 1.019039e-06 ; 0.316725 -1.019039e-06 2.895325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 470 500 - O_Lyso_60 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 501 - O_Lyso_60 N_Lyso_65 1 0.000000e+00 8.785225e-07 ; 0.312833 -8.785225e-07 5.547500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 470 502 - O_Lyso_60 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 510 - O_Lyso_60 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 518 - O_Lyso_60 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 529 - O_Lyso_60 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 534 - O_Lyso_60 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 537 - O_Lyso_60 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 543 - O_Lyso_60 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 546 - O_Lyso_60 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 551 - O_Lyso_60 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 552 - O_Lyso_60 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 554 - O_Lyso_60 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 561 - O_Lyso_60 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 566 - O_Lyso_60 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 567 - O_Lyso_60 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 569 - O_Lyso_60 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 574 - O_Lyso_60 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 579 - O_Lyso_60 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 586 - O_Lyso_60 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 597 - O_Lyso_60 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 601 - O_Lyso_60 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 609 - O_Lyso_60 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 617 - O_Lyso_60 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 628 - O_Lyso_60 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 633 - O_Lyso_60 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 636 - O_Lyso_60 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 641 - O_Lyso_60 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 650 - O_Lyso_60 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 658 - O_Lyso_60 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 667 - O_Lyso_60 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 674 - O_Lyso_60 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 681 - O_Lyso_60 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 693 - O_Lyso_60 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 698 - O_Lyso_60 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 699 - O_Lyso_60 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 701 - O_Lyso_60 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 707 - O_Lyso_60 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 715 - O_Lyso_60 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 720 - O_Lyso_60 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 721 - O_Lyso_60 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 723 - O_Lyso_60 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 728 - O_Lyso_60 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 735 - O_Lyso_60 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 746 - O_Lyso_60 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 757 - O_Lyso_60 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 762 - O_Lyso_60 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 767 - O_Lyso_60 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 772 - O_Lyso_60 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 780 - O_Lyso_60 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 785 - O_Lyso_60 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 788 - O_Lyso_60 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 796 - O_Lyso_60 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 803 - O_Lyso_60 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 814 - O_Lyso_60 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 820 - O_Lyso_60 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 823 - O_Lyso_60 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 831 - O_Lyso_60 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 835 - O_Lyso_60 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 841 - O_Lyso_60 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 842 - O_Lyso_60 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 844 - O_Lyso_60 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 851 - O_Lyso_60 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 855 - O_Lyso_60 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 862 - O_Lyso_60 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 867 - O_Lyso_60 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 871 - O_Lyso_60 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 882 - O_Lyso_60 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 889 - O_Lyso_60 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 894 - O_Lyso_60 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 897 - O_Lyso_60 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 903 - O_Lyso_60 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 911 - O_Lyso_60 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 922 - O_Lyso_60 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 930 - O_Lyso_60 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 938 - O_Lyso_60 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 944 - O_Lyso_60 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 947 - O_Lyso_60 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 953 - O_Lyso_60 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 956 - O_Lyso_60 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 965 - O_Lyso_60 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 976 - O_Lyso_60 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 990 - O_Lyso_60 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 995 - O_Lyso_60 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 996 - O_Lyso_60 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 998 - O_Lyso_60 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1004 - O_Lyso_60 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1005 - O_Lyso_60 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1007 - O_Lyso_60 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1012 - O_Lyso_60 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1017 - O_Lyso_60 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1024 - O_Lyso_60 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1029 - O_Lyso_60 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1032 - O_Lyso_60 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1040 - O_Lyso_60 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1045 - O_Lyso_60 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1054 - O_Lyso_60 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1060 - O_Lyso_60 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1071 - O_Lyso_60 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1085 - O_Lyso_60 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1097 - O_Lyso_60 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1102 - O_Lyso_60 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1105 - O_Lyso_60 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1111 - O_Lyso_60 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1114 - O_Lyso_60 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1121 - O_Lyso_60 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1128 - O_Lyso_60 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1133 - O_Lyso_60 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1136 - O_Lyso_60 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1147 - O_Lyso_60 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1152 - O_Lyso_60 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1161 - O_Lyso_60 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1172 - O_Lyso_60 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1179 - O_Lyso_60 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1187 - O_Lyso_60 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1194 - O_Lyso_60 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1201 - O_Lyso_60 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1206 - O_Lyso_60 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1217 - O_Lyso_60 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1224 - O_Lyso_60 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1228 - O_Lyso_60 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1235 - O_Lyso_60 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1249 - O_Lyso_60 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1254 - O_Lyso_60 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1255 - O_Lyso_60 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1257 - O_Lyso_60 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1262 - O_Lyso_60 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 470 1274 - O_Lyso_60 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1283 - O_Lyso_60 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 470 1284 - N_Lyso_61 OD1_Lyso_61 1 0.000000e+00 6.938224e-07 ; 0.306740 -6.938224e-07 7.479491e-01 7.559304e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 471 475 - N_Lyso_61 OD2_Lyso_61 1 0.000000e+00 6.938224e-07 ; 0.306740 -6.938224e-07 7.479491e-01 7.559304e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 471 476 - N_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.430005e-06 ; 0.350435 -3.430005e-06 9.999993e-01 9.999045e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 471 480 - N_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.007312e-06 ; 0.361660 -5.007312e-06 6.155382e-01 1.734122e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 471 481 - N_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.645934e-06 ; 0.342937 -2.645934e-06 1.267787e-03 8.290652e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 471 482 - N_Lyso_61 C_Lyso_62 1 2.895118e-03 1.433361e-05 ; 0.412840 1.461897e-01 4.167372e-01 2.428212e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 471 486 - N_Lyso_61 N_Lyso_63 1 3.838967e-03 1.198988e-05 ; 0.382326 3.072939e-01 7.674708e-01 1.949655e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 471 488 - N_Lyso_61 CA_Lyso_63 1 1.245110e-02 1.256283e-04 ; 0.464850 3.085093e-01 7.533359e-01 1.869050e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 471 489 - N_Lyso_61 CB_Lyso_63 1 4.712960e-03 3.266628e-05 ; 0.436651 1.699918e-01 3.666714e-02 1.019067e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 471 490 - N_Lyso_61 C_Lyso_63 1 0.000000e+00 2.866370e-06 ; 0.345232 -2.866370e-06 3.490000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 471 491 - N_Lyso_61 N_Lyso_64 1 2.979151e-03 1.150015e-05 ; 0.396067 1.929397e-01 5.728914e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 471 493 - N_Lyso_61 CA_Lyso_64 1 1.223334e-02 1.361856e-04 ; 0.472532 2.747254e-01 2.810314e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 471 494 - N_Lyso_61 CB_Lyso_64 1 7.770723e-03 4.676910e-05 ; 0.426497 3.227780e-01 7.154177e-01 1.315000e-06 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 471 495 - N_Lyso_61 CG_Lyso_64 1 4.754715e-03 3.085343e-05 ; 0.431880 1.831831e-01 4.738904e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 471 496 - N_Lyso_61 CD_Lyso_64 1 1.541166e-03 6.358238e-06 ; 0.400480 9.339039e-02 8.267542e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 471 497 - CA_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.229836e-05 ; 0.439752 -5.229836e-05 9.999994e-01 9.999960e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 481 - CA_Lyso_61 CG_Lyso_62 1 0.000000e+00 6.872167e-05 ; 0.449874 -6.872167e-05 9.999420e-01 8.527135e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 482 - CA_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.096188e-05 ; 0.407492 -2.096188e-05 3.147500e-06 5.299721e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 472 483 - CA_Lyso_61 C_Lyso_62 1 0.000000e+00 8.614313e-06 ; 0.378386 -8.614313e-06 1.000000e+00 9.999867e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 472 486 - CA_Lyso_61 O_Lyso_62 1 0.000000e+00 4.153477e-05 ; 0.431388 -4.153477e-05 1.357564e-01 6.552453e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 472 487 - CA_Lyso_61 N_Lyso_63 1 0.000000e+00 3.852494e-06 ; 0.353844 -3.852494e-06 9.999911e-01 4.835865e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 472 488 - CA_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.181881e-05 ; 0.408855 -2.181881e-05 9.999964e-01 4.551677e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 472 489 - CA_Lyso_61 CB_Lyso_63 1 7.215091e-03 1.316788e-04 ; 0.513112 9.883429e-02 6.810381e-01 9.965834e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 472 490 - CA_Lyso_61 C_Lyso_63 1 9.037380e-03 1.113749e-04 ; 0.480608 1.833318e-01 8.748764e-01 2.475744e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 472 491 - CA_Lyso_61 N_Lyso_64 1 4.647858e-03 1.772679e-05 ; 0.395272 3.046600e-01 9.999982e-01 2.673860e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 472 493 - CA_Lyso_61 CA_Lyso_64 1 7.108897e-03 5.300141e-05 ; 0.441992 2.383730e-01 9.999922e-01 9.703565e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 472 494 - CA_Lyso_61 CB_Lyso_64 1 2.887875e-03 8.461010e-06 ; 0.378275 2.464192e-01 1.000000e+00 8.298205e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 495 - CA_Lyso_61 CG_Lyso_64 1 9.792014e-03 9.583162e-05 ; 0.462494 2.501354e-01 9.528708e-01 7.355882e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 496 - CA_Lyso_61 CD_Lyso_64 1 1.069534e-02 1.008577e-04 ; 0.459641 2.835436e-01 4.865929e-01 1.961705e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 472 497 - CA_Lyso_61 OE1_Lyso_64 1 3.108880e-03 8.739455e-06 ; 0.375676 2.764799e-01 2.907847e-01 9.176225e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 472 498 - CA_Lyso_61 OE2_Lyso_64 1 3.108880e-03 8.739455e-06 ; 0.375676 2.764799e-01 2.907847e-01 9.176225e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 472 499 - CA_Lyso_61 C_Lyso_64 1 1.689245e-02 2.274054e-04 ; 0.487736 3.137072e-01 5.997312e-01 6.834750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 472 500 - CA_Lyso_61 N_Lyso_65 1 1.182701e-02 1.047321e-04 ; 0.454849 3.338953e-01 8.880666e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 472 502 - CA_Lyso_61 CA_Lyso_65 1 3.706674e-02 1.029685e-03 ; 0.550326 3.335834e-01 8.826968e-01 4.089250e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 472 503 - CA_Lyso_61 CB_Lyso_65 1 2.518393e-02 4.877813e-04 ; 0.518223 3.250587e-01 7.478602e-01 1.577450e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 504 - CA_Lyso_61 CG_Lyso_65 1 1.467376e-02 2.063053e-04 ; 0.491279 2.609229e-01 2.148782e-01 8.625075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 505 - CA_Lyso_61 CD_Lyso_65 1 1.198842e-02 1.516770e-04 ; 0.482717 2.368885e-01 1.569993e-01 1.568082e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 506 - CA_Lyso_61 CE_Lyso_65 1 5.735538e-03 4.473688e-05 ; 0.445330 1.838326e-01 1.385779e-01 3.883502e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 472 507 - CA_Lyso_61 NZ_Lyso_65 1 4.121737e-03 2.374289e-05 ; 0.423392 1.788821e-01 6.943831e-02 2.142575e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 472 508 - CB_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.110280e-05 ; 0.421114 -3.110280e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 473 480 - CB_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.919070e-05 ; 0.404505 -1.919070e-05 9.066990e-01 5.735351e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 481 - CB_Lyso_61 CG_Lyso_62 1 3.860242e-03 4.374140e-05 ; 0.473929 8.516798e-02 8.336697e-01 1.591287e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 482 - CB_Lyso_61 CD_Lyso_62 1 0.000000e+00 5.317298e-06 ; 0.363475 -5.317298e-06 1.032400e-04 8.933707e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 473 483 - CB_Lyso_61 C_Lyso_62 1 0.000000e+00 8.668202e-05 ; 0.458663 -8.668202e-05 3.887159e-02 6.098497e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 473 486 - CB_Lyso_61 N_Lyso_64 1 0.000000e+00 5.234065e-06 ; 0.362997 -5.234065e-06 1.950725e-04 3.214422e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 473 493 - CB_Lyso_61 CA_Lyso_64 1 1.153358e-02 2.522554e-04 ; 0.528826 1.318342e-01 1.932647e-01 1.488710e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 473 494 - CB_Lyso_61 CB_Lyso_64 1 9.060487e-03 9.780258e-05 ; 0.470110 2.098422e-01 6.581670e-01 1.112280e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 495 - CB_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.063069e-04 ; 0.466531 -1.063069e-04 2.338077e-02 1.382246e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 496 - CB_Lyso_61 CD_Lyso_64 1 0.000000e+00 1.708748e-05 ; 0.400611 -1.708748e-05 1.116556e-02 5.397107e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 473 497 - CB_Lyso_61 OE1_Lyso_64 1 1.273012e-03 4.021059e-06 ; 0.383046 1.007545e-01 2.376571e-02 3.350247e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 473 498 - CB_Lyso_61 OE2_Lyso_64 1 1.273012e-03 4.021059e-06 ; 0.383046 1.007545e-01 2.376571e-02 3.350247e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 473 499 - CB_Lyso_61 CA_Lyso_65 1 0.000000e+00 5.112777e-05 ; 0.438923 -5.112777e-05 2.429500e-05 5.631325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 473 503 - CB_Lyso_61 CG_Lyso_65 1 1.109663e-02 1.505567e-04 ; 0.488373 2.044664e-01 7.429048e-02 1.393830e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 505 - CB_Lyso_61 CD_Lyso_65 1 6.976882e-03 6.658603e-05 ; 0.460561 1.827594e-01 1.095706e-01 3.135357e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 506 - CB_Lyso_61 CE_Lyso_65 1 2.733084e-03 1.212863e-05 ; 0.405378 1.539694e-01 1.349534e-01 6.759417e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 473 507 - CB_Lyso_61 NZ_Lyso_65 1 1.453904e-03 3.673134e-06 ; 0.369049 1.438715e-01 9.141921e-02 5.572367e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 473 508 - CG_Lyso_61 O_Lyso_61 1 0.000000e+00 1.204420e-06 ; 0.321167 -1.204420e-06 4.628736e-01 6.139407e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 474 478 - CG_Lyso_61 N_Lyso_62 1 0.000000e+00 2.786142e-06 ; 0.344416 -2.786142e-06 7.275682e-01 7.920546e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 474 479 - CG_Lyso_61 CA_Lyso_62 1 0.000000e+00 2.120585e-05 ; 0.407885 -2.120585e-05 2.522449e-01 3.367452e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 474 480 - CG_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.055562e-05 ; 0.384849 -1.055562e-05 6.726708e-02 4.986142e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 481 - CG_Lyso_61 CG_Lyso_62 1 0.000000e+00 1.592435e-05 ; 0.398265 -1.592435e-05 1.039350e-01 2.888800e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 482 - CG_Lyso_61 CD_Lyso_62 1 0.000000e+00 3.012250e-06 ; 0.346663 -3.012250e-06 1.022682e-03 2.929810e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 474 483 - CG_Lyso_61 CA_Lyso_64 1 0.000000e+00 1.855944e-05 ; 0.403379 -1.855944e-05 2.138275e-04 3.480865e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 474 494 - CG_Lyso_61 CB_Lyso_64 1 3.232117e-03 3.024905e-05 ; 0.459061 8.633809e-02 2.007297e-02 3.745282e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 495 - CG_Lyso_61 CG_Lyso_64 1 0.000000e+00 8.255048e-06 ; 0.377045 -8.255048e-06 6.952725e-04 5.164415e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 496 - CG_Lyso_61 CD_Lyso_64 1 0.000000e+00 3.078730e-06 ; 0.347294 -3.078730e-06 7.625150e-04 2.587047e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 474 497 - CG_Lyso_61 OE1_Lyso_64 1 6.940068e-04 1.615602e-06 ; 0.364051 7.453034e-02 5.729317e-03 1.333340e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 474 498 - CG_Lyso_61 OE2_Lyso_64 1 6.940068e-04 1.615602e-06 ; 0.364051 7.453034e-02 5.729317e-03 1.333340e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 474 499 - CG_Lyso_61 CA_Lyso_65 1 0.000000e+00 1.742715e-05 ; 0.401269 -1.742715e-05 1.466100e-04 5.569200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 474 503 - CG_Lyso_61 CG_Lyso_65 1 3.805841e-03 2.124594e-05 ; 0.421183 1.704375e-01 5.077418e-02 1.846265e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 505 - CG_Lyso_61 CD_Lyso_65 1 1.540786e-03 3.907766e-06 ; 0.369287 1.518784e-01 5.456745e-02 2.846542e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 506 - CG_Lyso_61 CE_Lyso_65 1 8.229270e-04 1.272759e-06 ; 0.340067 1.330199e-01 6.789886e-02 5.111012e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 474 507 - CG_Lyso_61 NZ_Lyso_65 1 3.502560e-04 2.515764e-07 ; 0.299259 1.219105e-01 5.466591e-02 5.107160e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 474 508 - OD1_Lyso_61 OD1_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 475 - OD1_Lyso_61 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 476 - OD1_Lyso_61 C_Lyso_61 1 0.000000e+00 1.159643e-06 ; 0.320155 -1.159643e-06 4.438858e-01 5.076334e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 475 477 - OD1_Lyso_61 O_Lyso_61 1 0.000000e+00 2.449532e-06 ; 0.340740 -2.449532e-06 3.574157e-01 3.730105e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 475 478 - OD1_Lyso_61 N_Lyso_62 1 0.000000e+00 3.684199e-07 ; 0.290979 -3.684199e-07 1.126382e-01 1.780492e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 475 479 - OD1_Lyso_61 CA_Lyso_62 1 0.000000e+00 5.240871e-06 ; 0.363036 -5.240871e-06 8.184268e-02 1.403849e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 475 480 - OD1_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.019907e-06 ; 0.361736 -5.019907e-06 2.999515e-02 1.997020e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 481 - OD1_Lyso_61 CG_Lyso_62 1 0.000000e+00 8.530212e-06 ; 0.378077 -8.530212e-06 5.570998e-02 1.746995e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 482 - OD1_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.971642e-06 ; 0.334633 -1.971642e-06 4.069277e-03 4.149750e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 475 484 - OD1_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.971642e-06 ; 0.334633 -1.971642e-06 4.069277e-03 4.149750e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 475 485 - OD1_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 487 - OD1_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 492 - OD1_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.488551e-06 ; 0.358379 -4.488551e-06 3.187800e-04 2.919982e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 475 494 - OD1_Lyso_61 CB_Lyso_64 1 1.160849e-03 4.053413e-06 ; 0.389500 8.311337e-02 1.172678e-02 2.329617e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 495 - OD1_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.869683e-06 ; 0.333156 -1.869683e-06 1.346555e-03 3.532640e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 496 - OD1_Lyso_61 OE1_Lyso_64 1 1.599598e-03 3.911402e-06 ; 0.367046 1.635419e-01 1.391151e-01 5.784412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 475 498 - OD1_Lyso_61 OE2_Lyso_64 1 1.599598e-03 3.911402e-06 ; 0.367046 1.635419e-01 1.391151e-01 5.784412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 475 499 - OD1_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 501 - OD1_Lyso_61 N_Lyso_65 1 0.000000e+00 8.590850e-07 ; 0.312250 -8.590850e-07 4.475000e-07 1.580200e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 475 502 - OD1_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.694276e-06 ; 0.359720 -4.694276e-06 9.797500e-05 2.496150e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 475 503 - OD1_Lyso_61 CG_Lyso_65 1 1.409961e-03 3.200600e-06 ; 0.362525 1.552827e-01 2.754596e-02 1.263632e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 505 - OD1_Lyso_61 CD_Lyso_65 1 8.391231e-04 1.018492e-06 ; 0.326604 1.728358e-01 4.197383e-02 1.456720e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 506 - OD1_Lyso_61 CE_Lyso_65 1 3.662039e-04 2.332512e-07 ; 0.293326 1.437348e-01 5.061305e-02 3.093277e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 475 507 - OD1_Lyso_61 NZ_Lyso_65 1 8.103494e-05 1.219645e-08 ; 0.230636 1.346019e-01 4.165269e-02 3.040372e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 475 508 - OD1_Lyso_61 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 510 - OD1_Lyso_61 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 518 - OD1_Lyso_61 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 529 - OD1_Lyso_61 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 534 - OD1_Lyso_61 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 537 - OD1_Lyso_61 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 543 - OD1_Lyso_61 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 546 - OD1_Lyso_61 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 551 - OD1_Lyso_61 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 552 - OD1_Lyso_61 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 554 - OD1_Lyso_61 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 561 - OD1_Lyso_61 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 566 - OD1_Lyso_61 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 567 - OD1_Lyso_61 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 569 - OD1_Lyso_61 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 574 - OD1_Lyso_61 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 579 - OD1_Lyso_61 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 586 - OD1_Lyso_61 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 597 - OD1_Lyso_61 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 601 - OD1_Lyso_61 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 609 - OD1_Lyso_61 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 617 - OD1_Lyso_61 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 628 - OD1_Lyso_61 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 633 - OD1_Lyso_61 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 636 - OD1_Lyso_61 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 641 - OD1_Lyso_61 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 650 - OD1_Lyso_61 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 658 - OD1_Lyso_61 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 667 - OD1_Lyso_61 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 674 - OD1_Lyso_61 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 681 - OD1_Lyso_61 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 693 - OD1_Lyso_61 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 698 - OD1_Lyso_61 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 699 - OD1_Lyso_61 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 701 - OD1_Lyso_61 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 707 - OD1_Lyso_61 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 715 - OD1_Lyso_61 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 720 - OD1_Lyso_61 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 721 - OD1_Lyso_61 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 723 - OD1_Lyso_61 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 728 - OD1_Lyso_61 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 735 - OD1_Lyso_61 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 746 - OD1_Lyso_61 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 757 - OD1_Lyso_61 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 762 - OD1_Lyso_61 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 767 - OD1_Lyso_61 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 772 - OD1_Lyso_61 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 780 - OD1_Lyso_61 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 785 - OD1_Lyso_61 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 788 - OD1_Lyso_61 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 796 - OD1_Lyso_61 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 803 - OD1_Lyso_61 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 814 - OD1_Lyso_61 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 820 - OD1_Lyso_61 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 823 - OD1_Lyso_61 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 831 - OD1_Lyso_61 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 835 - OD1_Lyso_61 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 841 - OD1_Lyso_61 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 842 - OD1_Lyso_61 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 844 - OD1_Lyso_61 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 851 - OD1_Lyso_61 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 855 - OD1_Lyso_61 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 862 - OD1_Lyso_61 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 867 - OD1_Lyso_61 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 871 - OD1_Lyso_61 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 882 - OD1_Lyso_61 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 889 - OD1_Lyso_61 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 894 - OD1_Lyso_61 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 897 - OD1_Lyso_61 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 903 - OD1_Lyso_61 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 911 - OD1_Lyso_61 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 922 - OD1_Lyso_61 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 930 - OD1_Lyso_61 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 938 - OD1_Lyso_61 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 944 - OD1_Lyso_61 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 947 - OD1_Lyso_61 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 953 - OD1_Lyso_61 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 956 - OD1_Lyso_61 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 965 - OD1_Lyso_61 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 976 - OD1_Lyso_61 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 990 - OD1_Lyso_61 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 995 - OD1_Lyso_61 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 996 - OD1_Lyso_61 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 998 - OD1_Lyso_61 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1004 - OD1_Lyso_61 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1005 - OD1_Lyso_61 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1007 - OD1_Lyso_61 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1012 - OD1_Lyso_61 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1017 - OD1_Lyso_61 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1024 - OD1_Lyso_61 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1029 - OD1_Lyso_61 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1032 - OD1_Lyso_61 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1040 - OD1_Lyso_61 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1045 - OD1_Lyso_61 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1054 - OD1_Lyso_61 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1060 - OD1_Lyso_61 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1071 - OD1_Lyso_61 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1085 - OD1_Lyso_61 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1097 - OD1_Lyso_61 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1102 - OD1_Lyso_61 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1105 - OD1_Lyso_61 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1111 - OD1_Lyso_61 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1114 - OD1_Lyso_61 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1121 - OD1_Lyso_61 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1128 - OD1_Lyso_61 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1133 - OD1_Lyso_61 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1136 - OD1_Lyso_61 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1147 - OD1_Lyso_61 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1152 - OD1_Lyso_61 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1161 - OD1_Lyso_61 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1172 - OD1_Lyso_61 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1179 - OD1_Lyso_61 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1187 - OD1_Lyso_61 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1194 - OD1_Lyso_61 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1201 - OD1_Lyso_61 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1206 - OD1_Lyso_61 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1217 - OD1_Lyso_61 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1224 - OD1_Lyso_61 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1228 - OD1_Lyso_61 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1235 - OD1_Lyso_61 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1249 - OD1_Lyso_61 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1254 - OD1_Lyso_61 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1255 - OD1_Lyso_61 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1257 - OD1_Lyso_61 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1262 - OD1_Lyso_61 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 475 1274 - OD1_Lyso_61 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1283 - OD1_Lyso_61 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 475 1284 - OD2_Lyso_61 OD2_Lyso_61 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 476 - OD2_Lyso_61 C_Lyso_61 1 0.000000e+00 1.159643e-06 ; 0.320155 -1.159643e-06 4.438858e-01 5.076334e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 476 477 - OD2_Lyso_61 O_Lyso_61 1 0.000000e+00 2.449532e-06 ; 0.340740 -2.449532e-06 3.574157e-01 3.730105e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 476 478 - OD2_Lyso_61 N_Lyso_62 1 0.000000e+00 3.684199e-07 ; 0.290979 -3.684199e-07 1.126382e-01 1.780492e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 476 479 - OD2_Lyso_61 CA_Lyso_62 1 0.000000e+00 5.240871e-06 ; 0.363036 -5.240871e-06 8.184268e-02 1.403849e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 476 480 - OD2_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.019907e-06 ; 0.361736 -5.019907e-06 2.999515e-02 1.997020e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 481 - OD2_Lyso_61 CG_Lyso_62 1 0.000000e+00 8.530212e-06 ; 0.378077 -8.530212e-06 5.570998e-02 1.746995e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 482 - OD2_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.971642e-06 ; 0.334633 -1.971642e-06 4.069277e-03 4.149750e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 476 484 - OD2_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.971642e-06 ; 0.334633 -1.971642e-06 4.069277e-03 4.149750e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 476 485 - OD2_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 487 - OD2_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 492 - OD2_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.488551e-06 ; 0.358379 -4.488551e-06 3.187800e-04 2.919982e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 476 494 - OD2_Lyso_61 CB_Lyso_64 1 1.160849e-03 4.053413e-06 ; 0.389500 8.311337e-02 1.172678e-02 2.329617e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 495 - OD2_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.869683e-06 ; 0.333156 -1.869683e-06 1.346555e-03 3.532640e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 496 - OD2_Lyso_61 OE1_Lyso_64 1 1.599598e-03 3.911402e-06 ; 0.367046 1.635419e-01 1.391151e-01 5.784412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 476 498 - OD2_Lyso_61 OE2_Lyso_64 1 1.599598e-03 3.911402e-06 ; 0.367046 1.635419e-01 1.391151e-01 5.784412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 476 499 - OD2_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 501 - OD2_Lyso_61 N_Lyso_65 1 0.000000e+00 8.590850e-07 ; 0.312250 -8.590850e-07 4.475000e-07 1.580200e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 476 502 - OD2_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.694276e-06 ; 0.359720 -4.694276e-06 9.797500e-05 2.496150e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 476 503 - OD2_Lyso_61 CG_Lyso_65 1 1.409961e-03 3.200600e-06 ; 0.362525 1.552827e-01 2.754596e-02 1.263632e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 505 - OD2_Lyso_61 CD_Lyso_65 1 8.391231e-04 1.018492e-06 ; 0.326604 1.728358e-01 4.197383e-02 1.456720e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 506 - OD2_Lyso_61 CE_Lyso_65 1 3.662039e-04 2.332512e-07 ; 0.293326 1.437348e-01 5.061305e-02 3.093277e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 476 507 - OD2_Lyso_61 NZ_Lyso_65 1 8.103494e-05 1.219645e-08 ; 0.230636 1.346019e-01 4.165269e-02 3.040372e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 476 508 - OD2_Lyso_61 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 510 - OD2_Lyso_61 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 518 - OD2_Lyso_61 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 529 - OD2_Lyso_61 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 534 - OD2_Lyso_61 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 537 - OD2_Lyso_61 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 543 - OD2_Lyso_61 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 546 - OD2_Lyso_61 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 551 - OD2_Lyso_61 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 552 - OD2_Lyso_61 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 554 - OD2_Lyso_61 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 561 - OD2_Lyso_61 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 566 - OD2_Lyso_61 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 567 - OD2_Lyso_61 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 569 - OD2_Lyso_61 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 574 - OD2_Lyso_61 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 579 - OD2_Lyso_61 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 586 - OD2_Lyso_61 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 597 - OD2_Lyso_61 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 601 - OD2_Lyso_61 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 609 - OD2_Lyso_61 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 617 - OD2_Lyso_61 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 628 - OD2_Lyso_61 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 633 - OD2_Lyso_61 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 636 - OD2_Lyso_61 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 641 - OD2_Lyso_61 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 650 - OD2_Lyso_61 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 658 - OD2_Lyso_61 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 667 - OD2_Lyso_61 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 674 - OD2_Lyso_61 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 681 - OD2_Lyso_61 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 693 - OD2_Lyso_61 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 698 - OD2_Lyso_61 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 699 - OD2_Lyso_61 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 701 - OD2_Lyso_61 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 707 - OD2_Lyso_61 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 715 - OD2_Lyso_61 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 720 - OD2_Lyso_61 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 721 - OD2_Lyso_61 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 723 - OD2_Lyso_61 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 728 - OD2_Lyso_61 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 735 - OD2_Lyso_61 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 746 - OD2_Lyso_61 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 757 - OD2_Lyso_61 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 762 - OD2_Lyso_61 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 767 - OD2_Lyso_61 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 772 - OD2_Lyso_61 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 780 - OD2_Lyso_61 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 785 - OD2_Lyso_61 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 788 - OD2_Lyso_61 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 796 - OD2_Lyso_61 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 803 - OD2_Lyso_61 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 814 - OD2_Lyso_61 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 820 - OD2_Lyso_61 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 823 - OD2_Lyso_61 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 831 - OD2_Lyso_61 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 835 - OD2_Lyso_61 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 841 - OD2_Lyso_61 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 842 - OD2_Lyso_61 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 844 - OD2_Lyso_61 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 851 - OD2_Lyso_61 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 855 - OD2_Lyso_61 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 862 - OD2_Lyso_61 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 867 - OD2_Lyso_61 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 871 - OD2_Lyso_61 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 882 - OD2_Lyso_61 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 889 - OD2_Lyso_61 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 894 - OD2_Lyso_61 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 897 - OD2_Lyso_61 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 903 - OD2_Lyso_61 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 911 - OD2_Lyso_61 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 922 - OD2_Lyso_61 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 930 - OD2_Lyso_61 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 938 - OD2_Lyso_61 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 944 - OD2_Lyso_61 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 947 - OD2_Lyso_61 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 953 - OD2_Lyso_61 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 956 - OD2_Lyso_61 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 965 - OD2_Lyso_61 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 976 - OD2_Lyso_61 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 990 - OD2_Lyso_61 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 995 - OD2_Lyso_61 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 996 - OD2_Lyso_61 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 998 - OD2_Lyso_61 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1004 - OD2_Lyso_61 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1005 - OD2_Lyso_61 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1007 - OD2_Lyso_61 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1012 - OD2_Lyso_61 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1017 - OD2_Lyso_61 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1024 - OD2_Lyso_61 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1029 - OD2_Lyso_61 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1032 - OD2_Lyso_61 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1040 - OD2_Lyso_61 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1045 - OD2_Lyso_61 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1054 - OD2_Lyso_61 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1060 - OD2_Lyso_61 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1071 - OD2_Lyso_61 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1085 - OD2_Lyso_61 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1097 - OD2_Lyso_61 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1102 - OD2_Lyso_61 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1105 - OD2_Lyso_61 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1111 - OD2_Lyso_61 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1114 - OD2_Lyso_61 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1121 - OD2_Lyso_61 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1128 - OD2_Lyso_61 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1133 - OD2_Lyso_61 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1136 - OD2_Lyso_61 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1147 - OD2_Lyso_61 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1152 - OD2_Lyso_61 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1161 - OD2_Lyso_61 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1172 - OD2_Lyso_61 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1179 - OD2_Lyso_61 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1187 - OD2_Lyso_61 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1194 - OD2_Lyso_61 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1201 - OD2_Lyso_61 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1206 - OD2_Lyso_61 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1217 - OD2_Lyso_61 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1224 - OD2_Lyso_61 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1228 - OD2_Lyso_61 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1235 - OD2_Lyso_61 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1249 - OD2_Lyso_61 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1254 - OD2_Lyso_61 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1255 - OD2_Lyso_61 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1257 - OD2_Lyso_61 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1262 - OD2_Lyso_61 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 476 1274 - OD2_Lyso_61 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1283 - OD2_Lyso_61 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 476 1284 - C_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.434738e-05 ; 0.412608 -2.434738e-05 1.000000e+00 9.997027e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 482 - C_Lyso_61 CD_Lyso_62 1 0.000000e+00 5.354978e-06 ; 0.363689 -5.354978e-06 4.850000e-07 1.351039e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 477 483 - C_Lyso_61 O_Lyso_62 1 0.000000e+00 4.154948e-06 ; 0.356080 -4.154948e-06 1.000000e+00 8.891444e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 477 487 - C_Lyso_61 N_Lyso_63 1 0.000000e+00 1.308042e-06 ; 0.323384 -1.308042e-06 1.000000e+00 9.445427e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 477 488 - C_Lyso_61 CA_Lyso_63 1 0.000000e+00 4.577647e-06 ; 0.358966 -4.577647e-06 1.000000e+00 7.504118e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 477 489 - C_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.104423e-05 ; 0.386303 -1.104423e-05 2.987327e-01 1.546678e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 477 490 - C_Lyso_61 C_Lyso_63 1 3.199833e-03 1.444071e-05 ; 0.406515 1.772580e-01 9.881537e-01 3.146854e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 477 491 - C_Lyso_61 N_Lyso_64 1 1.628324e-03 2.373557e-06 ; 0.336726 2.792686e-01 1.000000e+00 4.380975e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 477 493 - C_Lyso_61 CA_Lyso_64 1 4.212413e-03 1.645200e-05 ; 0.396839 2.696393e-01 1.000000e+00 5.283112e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 477 494 - C_Lyso_61 CB_Lyso_64 1 3.229519e-03 9.044023e-06 ; 0.375437 2.883063e-01 9.997079e-01 3.673837e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 495 - C_Lyso_61 CG_Lyso_64 1 5.619420e-03 4.000406e-05 ; 0.438600 1.973418e-01 1.661405e-01 3.580305e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 496 - C_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.655545e-06 ; 0.343041 -2.655545e-06 1.163422e-03 1.815650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 477 497 - C_Lyso_61 OE1_Lyso_64 1 0.000000e+00 7.723502e-07 ; 0.309493 -7.723502e-07 4.865275e-04 4.947500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 477 498 - C_Lyso_61 OE2_Lyso_64 1 0.000000e+00 7.723502e-07 ; 0.309493 -7.723502e-07 4.865275e-04 4.947500e-06 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 477 499 - C_Lyso_61 C_Lyso_64 1 7.487720e-03 4.247761e-05 ; 0.422314 3.299735e-01 8.228608e-01 2.527275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 477 500 - C_Lyso_61 N_Lyso_65 1 3.088242e-03 7.014626e-06 ; 0.362562 3.399055e-01 9.981646e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 477 502 - C_Lyso_61 CA_Lyso_65 1 1.092078e-02 8.775510e-05 ; 0.447545 3.397620e-01 9.953818e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 477 503 - C_Lyso_61 CB_Lyso_65 1 6.165813e-03 2.799038e-05 ; 0.406914 3.395563e-01 9.914094e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 504 - C_Lyso_61 CG_Lyso_65 1 4.125861e-03 1.603123e-05 ; 0.396499 2.654621e-01 2.347069e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 505 - C_Lyso_61 CD_Lyso_65 1 3.758528e-03 1.379667e-05 ; 0.392759 2.559772e-01 1.951757e-01 2.320125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 506 - C_Lyso_61 CE_Lyso_65 1 1.733254e-03 3.130835e-06 ; 0.348979 2.398857e-01 1.427358e-01 7.502575e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 477 507 - C_Lyso_61 NZ_Lyso_65 1 9.925277e-04 1.316387e-06 ; 0.331467 1.870862e-01 5.112573e-02 2.500725e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 477 508 - O_Lyso_61 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 478 - O_Lyso_61 CB_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999231e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 481 - O_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.432681e-01 6.378440e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 482 - O_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 484 - O_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 485 - O_Lyso_61 C_Lyso_62 1 0.000000e+00 4.985092e-07 ; 0.298405 -4.985092e-07 9.999957e-01 9.789527e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 478 486 - O_Lyso_61 O_Lyso_62 1 0.000000e+00 2.661004e-06 ; 0.343100 -2.661004e-06 9.999955e-01 8.576913e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 478 487 - O_Lyso_61 N_Lyso_63 1 0.000000e+00 2.816776e-06 ; 0.344730 -2.816776e-06 9.986609e-01 5.940622e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 478 488 - O_Lyso_61 CA_Lyso_63 1 0.000000e+00 5.689965e-06 ; 0.365532 -5.689965e-06 9.951578e-01 4.489453e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 478 489 - O_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.918087e-06 ; 0.333866 -1.918087e-06 1.014025e-03 1.598219e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 478 490 - O_Lyso_61 C_Lyso_63 1 1.837151e-03 4.193182e-06 ; 0.362855 2.012269e-01 8.781127e-01 1.754627e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 478 491 - O_Lyso_61 O_Lyso_63 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.638149e-01 7.122876e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 478 492 - O_Lyso_61 N_Lyso_64 1 5.343398e-04 2.664925e-07 ; 0.281608 2.678490e-01 9.983565e-01 5.461285e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 478 493 - O_Lyso_61 CA_Lyso_64 1 1.137064e-03 1.288012e-06 ; 0.322866 2.509515e-01 9.999829e-01 7.598040e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 478 494 - O_Lyso_61 CB_Lyso_64 1 9.574093e-04 8.716470e-07 ; 0.311320 2.629025e-01 9.995394e-01 6.019810e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 495 - O_Lyso_61 CG_Lyso_64 1 2.294441e-03 5.963957e-06 ; 0.370803 2.206782e-01 4.692235e-01 6.423147e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 496 - O_Lyso_61 CD_Lyso_64 1 0.000000e+00 8.620798e-07 ; 0.312341 -8.620798e-07 1.206367e-03 1.597650e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 478 497 - O_Lyso_61 OE1_Lyso_64 1 2.566754e-03 1.122717e-05 ; 0.404403 1.467027e-01 9.025898e-02 5.206940e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 478 498 - O_Lyso_61 OE2_Lyso_64 1 2.566754e-03 1.122717e-05 ; 0.404403 1.467027e-01 9.025898e-02 5.206940e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 478 499 - O_Lyso_61 C_Lyso_64 1 1.708842e-03 2.147798e-06 ; 0.328510 3.398994e-01 9.980454e-01 4.998875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 478 500 - O_Lyso_61 O_Lyso_64 1 6.252648e-03 3.966664e-05 ; 0.430256 2.464011e-01 6.327768e-01 5.252767e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 478 501 - O_Lyso_61 N_Lyso_65 1 3.875757e-04 1.104523e-07 ; 0.256529 3.399996e-01 9.999917e-01 7.948750e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 478 502 - O_Lyso_61 CA_Lyso_65 1 2.186747e-03 3.516078e-06 ; 0.342276 3.399998e-01 9.999967e-01 9.107500e-06 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 478 503 - O_Lyso_61 CB_Lyso_65 1 1.146627e-03 9.667503e-07 ; 0.307361 3.399931e-01 9.998650e-01 3.472000e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 504 - O_Lyso_61 CG_Lyso_65 1 1.109897e-03 1.032110e-06 ; 0.312421 2.983866e-01 4.452189e-01 2.394550e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 505 - O_Lyso_61 CD_Lyso_65 1 1.257107e-03 1.487767e-06 ; 0.325232 2.655520e-01 2.351176e-01 4.998925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 506 - O_Lyso_61 CE_Lyso_65 1 6.874149e-04 4.861572e-07 ; 0.298488 2.429972e-01 1.516383e-01 9.006575e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 478 507 - O_Lyso_61 NZ_Lyso_65 1 2.315004e-04 7.953700e-08 ; 0.264649 1.684512e-01 3.558498e-02 7.682025e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 478 508 - O_Lyso_61 C_Lyso_65 1 0.000000e+00 1.196733e-06 ; 0.320996 -1.196733e-06 6.993750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 478 509 - O_Lyso_61 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 510 - O_Lyso_61 N_Lyso_66 1 0.000000e+00 1.052493e-06 ; 0.317579 -1.052493e-06 5.050000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 478 511 - O_Lyso_61 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 518 - O_Lyso_61 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 529 - O_Lyso_61 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 534 - O_Lyso_61 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 537 - O_Lyso_61 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 543 - O_Lyso_61 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 546 - O_Lyso_61 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 551 - O_Lyso_61 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 552 - O_Lyso_61 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 554 - O_Lyso_61 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 561 - O_Lyso_61 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 566 - O_Lyso_61 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 567 - O_Lyso_61 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 569 - O_Lyso_61 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 574 - O_Lyso_61 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 579 - O_Lyso_61 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 586 - O_Lyso_61 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 597 - O_Lyso_61 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 601 - O_Lyso_61 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 609 - O_Lyso_61 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 617 - O_Lyso_61 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 628 - O_Lyso_61 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 633 - O_Lyso_61 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 636 - O_Lyso_61 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 641 - O_Lyso_61 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 650 - O_Lyso_61 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 658 - O_Lyso_61 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 667 - O_Lyso_61 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 674 - O_Lyso_61 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 681 - O_Lyso_61 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 693 - O_Lyso_61 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 698 - O_Lyso_61 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 699 - O_Lyso_61 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 701 - O_Lyso_61 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 707 - O_Lyso_61 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 715 - O_Lyso_61 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 720 - O_Lyso_61 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 721 - O_Lyso_61 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 723 - O_Lyso_61 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 728 - O_Lyso_61 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 735 - O_Lyso_61 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 746 - O_Lyso_61 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 757 - O_Lyso_61 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 762 - O_Lyso_61 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 767 - O_Lyso_61 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 772 - O_Lyso_61 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 780 - O_Lyso_61 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 785 - O_Lyso_61 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 788 - O_Lyso_61 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 796 - O_Lyso_61 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 803 - O_Lyso_61 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 814 - O_Lyso_61 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 820 - O_Lyso_61 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 823 - O_Lyso_61 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 831 - O_Lyso_61 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 835 - O_Lyso_61 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 841 - O_Lyso_61 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 842 - O_Lyso_61 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 844 - O_Lyso_61 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 851 - O_Lyso_61 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 855 - O_Lyso_61 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 862 - O_Lyso_61 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 867 - O_Lyso_61 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 871 - O_Lyso_61 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 882 - O_Lyso_61 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 889 - O_Lyso_61 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 894 - O_Lyso_61 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 897 - O_Lyso_61 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 903 - O_Lyso_61 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 911 - O_Lyso_61 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 922 - O_Lyso_61 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 930 - O_Lyso_61 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 938 - O_Lyso_61 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 944 - O_Lyso_61 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 947 - O_Lyso_61 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 953 - O_Lyso_61 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 956 - O_Lyso_61 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 965 - O_Lyso_61 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 976 - O_Lyso_61 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 990 - O_Lyso_61 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 995 - O_Lyso_61 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 996 - O_Lyso_61 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 998 - O_Lyso_61 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1004 - O_Lyso_61 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1005 - O_Lyso_61 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1007 - O_Lyso_61 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1012 - O_Lyso_61 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1017 - O_Lyso_61 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1024 - O_Lyso_61 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1029 - O_Lyso_61 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1032 - O_Lyso_61 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1040 - O_Lyso_61 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1045 - O_Lyso_61 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1054 - O_Lyso_61 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1060 - O_Lyso_61 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1071 - O_Lyso_61 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1085 - O_Lyso_61 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1097 - O_Lyso_61 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1102 - O_Lyso_61 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1105 - O_Lyso_61 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1111 - O_Lyso_61 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1114 - O_Lyso_61 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1121 - O_Lyso_61 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1128 - O_Lyso_61 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1133 - O_Lyso_61 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1136 - O_Lyso_61 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1147 - O_Lyso_61 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1152 - O_Lyso_61 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1161 - O_Lyso_61 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1172 - O_Lyso_61 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1179 - O_Lyso_61 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1187 - O_Lyso_61 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1194 - O_Lyso_61 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1201 - O_Lyso_61 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1206 - O_Lyso_61 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1217 - O_Lyso_61 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1224 - O_Lyso_61 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1228 - O_Lyso_61 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1235 - O_Lyso_61 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1249 - O_Lyso_61 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1254 - O_Lyso_61 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1255 - O_Lyso_61 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1257 - O_Lyso_61 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1262 - O_Lyso_61 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 478 1274 - O_Lyso_61 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1283 - O_Lyso_61 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 478 1284 - N_Lyso_62 CD_Lyso_62 1 0.000000e+00 1.177810e-05 ; 0.388379 -1.177810e-05 9.983993e-01 6.629379e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 479 483 - N_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.119677e-06 ; 0.319221 -1.119677e-06 5.077775e-04 3.392376e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 479 484 - N_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.119677e-06 ; 0.319221 -1.119677e-06 5.077775e-04 3.392376e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 479 485 - N_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.083053e-06 ; 0.355562 -4.083053e-06 9.999964e-01 9.999127e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 479 489 - N_Lyso_62 CB_Lyso_63 1 0.000000e+00 4.123411e-06 ; 0.355854 -4.123411e-06 3.807869e-01 1.845432e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 479 490 - N_Lyso_62 C_Lyso_63 1 2.411218e-03 1.190588e-05 ; 0.412655 1.220819e-01 4.484268e-01 4.175486e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 479 491 - N_Lyso_62 N_Lyso_64 1 3.297515e-03 9.913452e-06 ; 0.379903 2.742133e-01 8.285196e-01 4.004655e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 479 493 - N_Lyso_62 CA_Lyso_64 1 1.243131e-02 1.230646e-04 ; 0.463379 3.139355e-01 7.750244e-01 1.730307e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 479 494 - N_Lyso_62 CB_Lyso_64 1 6.768125e-03 5.230245e-05 ; 0.444640 2.189549e-01 9.501054e-02 7.517075e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 495 - N_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.484062e-06 ; 0.358349 -4.484062e-06 3.203150e-04 1.369850e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 496 - N_Lyso_62 N_Lyso_65 1 2.926519e-03 1.127900e-05 ; 0.395962 1.898332e-01 5.393092e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 479 502 - N_Lyso_62 CA_Lyso_65 1 1.167886e-02 1.313408e-04 ; 0.473333 2.596220e-01 2.095106e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 479 503 - N_Lyso_62 CB_Lyso_65 1 7.844923e-03 4.849993e-05 ; 0.428409 3.172315e-01 6.422732e-01 6.377500e-06 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 504 - N_Lyso_62 CG_Lyso_65 1 5.290155e-03 3.032717e-05 ; 0.423052 2.306986e-01 1.193842e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 505 - N_Lyso_62 CD_Lyso_65 1 4.061706e-03 1.820126e-05 ; 0.406037 2.265977e-01 1.102339e-01 4.743000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 506 - N_Lyso_62 CE_Lyso_65 1 1.632370e-03 3.343295e-06 ; 0.356363 1.992520e-01 6.477088e-02 2.750125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 479 507 - N_Lyso_62 NZ_Lyso_65 1 1.293635e-03 3.139829e-06 ; 0.366591 1.332471e-01 1.794599e-02 2.501875e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 479 508 - CA_Lyso_62 OE1_Lyso_62 1 0.000000e+00 3.965807e-05 ; 0.429729 -3.965807e-05 9.579940e-01 9.786626e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 480 484 - CA_Lyso_62 OE2_Lyso_62 1 0.000000e+00 3.965807e-05 ; 0.429729 -3.965807e-05 9.579940e-01 9.786626e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 480 485 - CA_Lyso_62 CB_Lyso_63 1 0.000000e+00 3.937998e-05 ; 0.429477 -3.937998e-05 9.999946e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 480 490 - CA_Lyso_62 C_Lyso_63 1 0.000000e+00 8.890529e-06 ; 0.379383 -8.890529e-06 1.000000e+00 9.999963e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 480 491 - CA_Lyso_62 O_Lyso_63 1 0.000000e+00 5.943207e-05 ; 0.444462 -5.943207e-05 6.648831e-02 7.061967e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 480 492 - CA_Lyso_62 N_Lyso_64 1 0.000000e+00 3.890145e-06 ; 0.354131 -3.890145e-06 9.999986e-01 3.965953e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 480 493 - CA_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.186772e-05 ; 0.408931 -2.186772e-05 1.000000e+00 3.775747e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 480 494 - CA_Lyso_62 CB_Lyso_64 1 8.106499e-03 1.587308e-04 ; 0.519164 1.035012e-01 8.544193e-01 1.141829e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 495 - CA_Lyso_62 CG_Lyso_64 1 0.000000e+00 2.506046e-05 ; 0.413602 -2.506046e-05 1.583517e-03 1.164734e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 496 - CA_Lyso_62 C_Lyso_64 1 9.733919e-03 1.206624e-04 ; 0.481076 1.963104e-01 8.862396e-01 1.948521e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 480 500 - CA_Lyso_62 N_Lyso_65 1 4.797091e-03 1.899798e-05 ; 0.397760 3.028227e-01 1.000000e+00 2.771120e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 480 502 - CA_Lyso_62 CA_Lyso_65 1 7.855750e-03 6.307373e-05 ; 0.447483 2.446058e-01 1.000000e+00 8.596040e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 480 503 - CA_Lyso_62 CB_Lyso_65 1 3.190454e-03 9.912589e-06 ; 0.381993 2.567190e-01 9.999973e-01 6.792060e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 504 - CA_Lyso_62 CG_Lyso_65 1 5.874031e-03 3.268804e-05 ; 0.420961 2.638905e-01 9.597288e-01 5.670062e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 505 - CA_Lyso_62 CD_Lyso_65 1 6.663497e-03 4.152965e-05 ; 0.428986 2.672922e-01 7.370098e-01 4.075537e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 506 - CA_Lyso_62 CE_Lyso_65 1 2.318777e-03 7.419577e-06 ; 0.383872 1.811669e-01 2.677217e-01 7.901777e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 507 - CA_Lyso_62 NZ_Lyso_65 1 3.320254e-03 1.776504e-05 ; 0.418215 1.551373e-01 9.120576e-02 4.465647e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 480 508 - CA_Lyso_62 C_Lyso_65 1 1.654440e-02 2.377366e-04 ; 0.493069 2.878365e-01 3.626422e-01 6.482725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 480 509 - CA_Lyso_62 N_Lyso_66 1 1.255534e-02 1.216620e-04 ; 0.461730 3.239232e-01 7.315276e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 480 511 - CA_Lyso_62 CA_Lyso_66 1 3.827028e-02 1.139142e-03 ; 0.556698 3.214292e-01 6.968973e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 480 512 - CA_Lyso_62 CB_Lyso_66 1 2.411600e-02 4.763312e-04 ; 0.519917 3.052402e-01 5.086891e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 480 513 - CA_Lyso_62 CG_Lyso_66 1 2.126833e-02 3.718002e-04 ; 0.509444 3.041566e-01 7.667543e-01 2.070365e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 480 514 - CA_Lyso_62 CD1_Lyso_66 1 1.683379e-02 2.673083e-04 ; 0.501347 2.650277e-01 2.579278e-01 1.490505e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 480 515 - CA_Lyso_62 CD2_Lyso_66 1 0.000000e+00 4.122090e-04 ; 0.522308 -4.122090e-04 5.527995e-03 1.484422e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 480 516 - CB_Lyso_62 CA_Lyso_63 1 0.000000e+00 2.511373e-05 ; 0.413675 -2.511373e-05 9.999933e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 481 489 - CB_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.707115e-05 ; 0.400579 -1.707115e-05 9.273699e-01 3.511972e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 481 490 - CB_Lyso_62 C_Lyso_63 1 0.000000e+00 8.001710e-05 ; 0.455616 -8.001710e-05 4.301366e-02 5.347466e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 481 491 - CB_Lyso_62 CA_Lyso_65 1 1.056667e-02 2.476551e-04 ; 0.534956 1.127117e-01 8.988558e-02 1.004240e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 481 503 - CB_Lyso_62 CB_Lyso_65 1 1.148019e-02 1.426608e-04 ; 0.481274 2.309585e-01 5.960079e-01 6.680402e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 481 504 - CB_Lyso_62 CG_Lyso_65 1 4.200814e-03 4.030816e-05 ; 0.460974 1.094496e-01 5.609679e-02 6.677810e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 481 505 - CB_Lyso_62 CD_Lyso_65 1 6.558444e-03 7.051083e-05 ; 0.469796 1.525056e-01 1.402761e-01 7.228870e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 481 506 - CB_Lyso_62 CE_Lyso_65 1 2.553567e-03 1.431934e-05 ; 0.421498 1.138444e-01 7.553273e-02 8.255000e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 481 507 - CB_Lyso_62 NZ_Lyso_65 1 2.232088e-03 1.594721e-05 ; 0.438863 7.810481e-02 2.423521e-02 5.307010e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 481 508 - CB_Lyso_62 CB_Lyso_66 1 0.000000e+00 1.636481e-05 ; 0.399171 -1.636481e-05 9.046750e-04 2.488350e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 481 513 - CB_Lyso_62 CG_Lyso_66 1 2.007674e-02 4.023159e-04 ; 0.521170 2.504720e-01 4.202106e-01 3.222740e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 481 514 - CB_Lyso_62 CD1_Lyso_66 1 8.469645e-03 1.023756e-04 ; 0.479059 1.751757e-01 7.032385e-02 2.332062e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 481 515 - CB_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.346810e-05 ; 0.392743 -1.346810e-05 1.057357e-03 3.234692e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 481 516 - CG_Lyso_62 O_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.929477e-01 9.730594e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 482 487 - CG_Lyso_62 N_Lyso_63 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.999672e-01 9.895242e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 482 488 - CG_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.235996e-04 ; 0.523496 -4.235996e-04 6.400430e-01 8.126278e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 482 489 - CG_Lyso_62 CA_Lyso_65 1 0.000000e+00 2.304932e-05 ; 0.410729 -2.304932e-05 1.750050e-04 7.037197e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 482 503 - CG_Lyso_62 CB_Lyso_65 1 9.846867e-03 1.417904e-04 ; 0.493240 1.709579e-01 1.505317e-01 5.418570e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 482 504 - CG_Lyso_62 CG_Lyso_65 1 3.641318e-03 4.012905e-05 ; 0.471737 8.260349e-02 3.966519e-02 7.958317e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 482 505 - CG_Lyso_62 CD_Lyso_65 1 6.539666e-03 5.764057e-05 ; 0.454495 1.854910e-01 2.070308e-01 5.617707e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 482 506 - CG_Lyso_62 CE_Lyso_65 1 1.498205e-03 4.396079e-06 ; 0.378369 1.276489e-01 1.168406e-01 9.763292e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 482 507 - CG_Lyso_62 NZ_Lyso_65 1 1.262247e-03 3.765631e-06 ; 0.379416 1.057769e-01 6.793956e-02 8.686295e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 482 508 - CG_Lyso_62 CG_Lyso_66 1 0.000000e+00 1.813722e-05 ; 0.402607 -1.813722e-05 2.809675e-04 5.679742e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 482 514 - CG_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.797837e-05 ; 0.402312 -1.797837e-05 1.199225e-04 4.883087e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 482 515 - CG_Lyso_62 CD2_Lyso_66 1 0.000000e+00 2.005270e-05 ; 0.405989 -2.005270e-05 1.954000e-05 2.616637e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 482 516 - CD_Lyso_62 C_Lyso_62 1 0.000000e+00 4.159498e-05 ; 0.431440 -4.159498e-05 1.261543e-01 7.280715e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 483 486 - CD_Lyso_62 CD_Lyso_65 1 0.000000e+00 4.676942e-06 ; 0.359609 -4.676942e-06 1.181425e-04 6.802972e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 483 506 - CD_Lyso_62 CE_Lyso_65 1 0.000000e+00 6.752860e-05 ; 0.449218 -6.752860e-05 7.922452e-03 8.529247e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 483 507 - CD_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.291716e-06 ; 0.323046 -1.291716e-06 3.090887e-03 7.923225e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 483 508 - OE1_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 484 - OE1_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 485 - OE1_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 487 - OE1_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 492 - OE1_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 498 - OE1_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 499 - OE1_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 501 - OE1_Lyso_62 CE_Lyso_65 1 0.000000e+00 8.383550e-06 ; 0.377531 -8.383550e-06 1.188050e-04 6.022027e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 484 507 - OE1_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.908144e-06 ; 0.333722 -1.908144e-06 9.147250e-05 5.337822e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 484 508 - OE1_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 510 - OE1_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 518 - OE1_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 529 - OE1_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 534 - OE1_Lyso_62 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 537 - OE1_Lyso_62 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 543 - OE1_Lyso_62 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 546 - OE1_Lyso_62 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 551 - OE1_Lyso_62 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 552 - OE1_Lyso_62 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 554 - OE1_Lyso_62 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 561 - OE1_Lyso_62 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 566 - OE1_Lyso_62 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 567 - OE1_Lyso_62 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 569 - OE1_Lyso_62 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 574 - OE1_Lyso_62 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 579 - OE1_Lyso_62 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 586 - OE1_Lyso_62 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 597 - OE1_Lyso_62 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 601 - OE1_Lyso_62 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 609 - OE1_Lyso_62 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 617 - OE1_Lyso_62 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 628 - OE1_Lyso_62 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 633 - OE1_Lyso_62 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 636 - OE1_Lyso_62 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 641 - OE1_Lyso_62 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 650 - OE1_Lyso_62 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 658 - OE1_Lyso_62 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 667 - OE1_Lyso_62 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 674 - OE1_Lyso_62 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 681 - OE1_Lyso_62 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 693 - OE1_Lyso_62 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 698 - OE1_Lyso_62 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 699 - OE1_Lyso_62 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 701 - OE1_Lyso_62 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 707 - OE1_Lyso_62 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 715 - OE1_Lyso_62 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 720 - OE1_Lyso_62 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 721 - OE1_Lyso_62 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 723 - OE1_Lyso_62 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 728 - OE1_Lyso_62 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 735 - OE1_Lyso_62 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 746 - OE1_Lyso_62 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 757 - OE1_Lyso_62 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 762 - OE1_Lyso_62 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 767 - OE1_Lyso_62 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 772 - OE1_Lyso_62 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 780 - OE1_Lyso_62 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 785 - OE1_Lyso_62 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 788 - OE1_Lyso_62 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 796 - OE1_Lyso_62 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 803 - OE1_Lyso_62 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 814 - OE1_Lyso_62 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 820 - OE1_Lyso_62 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 823 - OE1_Lyso_62 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 831 - OE1_Lyso_62 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 835 - OE1_Lyso_62 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 841 - OE1_Lyso_62 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 842 - OE1_Lyso_62 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 844 - OE1_Lyso_62 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 851 - OE1_Lyso_62 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 855 - OE1_Lyso_62 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 862 - OE1_Lyso_62 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 867 - OE1_Lyso_62 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 871 - OE1_Lyso_62 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 882 - OE1_Lyso_62 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 889 - OE1_Lyso_62 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 894 - OE1_Lyso_62 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 897 - OE1_Lyso_62 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 903 - OE1_Lyso_62 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 911 - OE1_Lyso_62 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 922 - OE1_Lyso_62 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 930 - OE1_Lyso_62 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 938 - OE1_Lyso_62 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 944 - OE1_Lyso_62 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 947 - OE1_Lyso_62 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 953 - OE1_Lyso_62 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 956 - OE1_Lyso_62 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 965 - OE1_Lyso_62 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 976 - OE1_Lyso_62 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 990 - OE1_Lyso_62 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 995 - OE1_Lyso_62 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 996 - OE1_Lyso_62 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 998 - OE1_Lyso_62 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1004 - OE1_Lyso_62 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1005 - OE1_Lyso_62 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1007 - OE1_Lyso_62 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1012 - OE1_Lyso_62 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1017 - OE1_Lyso_62 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1024 - OE1_Lyso_62 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1029 - OE1_Lyso_62 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1032 - OE1_Lyso_62 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1040 - OE1_Lyso_62 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1045 - OE1_Lyso_62 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1054 - OE1_Lyso_62 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1060 - OE1_Lyso_62 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1071 - OE1_Lyso_62 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1085 - OE1_Lyso_62 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1097 - OE1_Lyso_62 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1102 - OE1_Lyso_62 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1105 - OE1_Lyso_62 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1111 - OE1_Lyso_62 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1114 - OE1_Lyso_62 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1121 - OE1_Lyso_62 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1128 - OE1_Lyso_62 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1133 - OE1_Lyso_62 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1136 - OE1_Lyso_62 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1147 - OE1_Lyso_62 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1152 - OE1_Lyso_62 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1161 - OE1_Lyso_62 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1172 - OE1_Lyso_62 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1179 - OE1_Lyso_62 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1187 - OE1_Lyso_62 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1194 - OE1_Lyso_62 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1201 - OE1_Lyso_62 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1206 - OE1_Lyso_62 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1217 - OE1_Lyso_62 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1224 - OE1_Lyso_62 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1228 - OE1_Lyso_62 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1235 - OE1_Lyso_62 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1249 - OE1_Lyso_62 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1254 - OE1_Lyso_62 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1255 - OE1_Lyso_62 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1257 - OE1_Lyso_62 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1262 - OE1_Lyso_62 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 484 1274 - OE1_Lyso_62 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1283 - OE1_Lyso_62 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 484 1284 - OE2_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 485 - OE2_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 487 - OE2_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 492 - OE2_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 498 - OE2_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 499 - OE2_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 501 - OE2_Lyso_62 CE_Lyso_65 1 0.000000e+00 8.383550e-06 ; 0.377531 -8.383550e-06 1.188050e-04 6.022027e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 485 507 - OE2_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.908144e-06 ; 0.333722 -1.908144e-06 9.147250e-05 5.337822e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 485 508 - OE2_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 510 - OE2_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 518 - OE2_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 529 - OE2_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 534 - OE2_Lyso_62 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 537 - OE2_Lyso_62 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 543 - OE2_Lyso_62 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 546 - OE2_Lyso_62 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 551 - OE2_Lyso_62 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 552 - OE2_Lyso_62 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 554 - OE2_Lyso_62 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 561 - OE2_Lyso_62 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 566 - OE2_Lyso_62 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 567 - OE2_Lyso_62 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 569 - OE2_Lyso_62 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 574 - OE2_Lyso_62 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 579 - OE2_Lyso_62 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 586 - OE2_Lyso_62 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 597 - OE2_Lyso_62 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 601 - OE2_Lyso_62 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 609 - OE2_Lyso_62 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 617 - OE2_Lyso_62 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 628 - OE2_Lyso_62 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 633 - OE2_Lyso_62 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 636 - OE2_Lyso_62 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 641 - OE2_Lyso_62 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 650 - OE2_Lyso_62 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 658 - OE2_Lyso_62 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 667 - OE2_Lyso_62 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 674 - OE2_Lyso_62 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 681 - OE2_Lyso_62 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 693 - OE2_Lyso_62 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 698 - OE2_Lyso_62 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 699 - OE2_Lyso_62 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 701 - OE2_Lyso_62 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 707 - OE2_Lyso_62 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 715 - OE2_Lyso_62 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 720 - OE2_Lyso_62 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 721 - OE2_Lyso_62 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 723 - OE2_Lyso_62 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 728 - OE2_Lyso_62 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 735 - OE2_Lyso_62 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 746 - OE2_Lyso_62 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 757 - OE2_Lyso_62 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 762 - OE2_Lyso_62 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 767 - OE2_Lyso_62 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 772 - OE2_Lyso_62 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 780 - OE2_Lyso_62 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 785 - OE2_Lyso_62 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 788 - OE2_Lyso_62 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 796 - OE2_Lyso_62 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 803 - OE2_Lyso_62 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 814 - OE2_Lyso_62 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 820 - OE2_Lyso_62 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 823 - OE2_Lyso_62 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 831 - OE2_Lyso_62 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 835 - OE2_Lyso_62 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 841 - OE2_Lyso_62 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 842 - OE2_Lyso_62 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 844 - OE2_Lyso_62 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 851 - OE2_Lyso_62 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 855 - OE2_Lyso_62 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 862 - OE2_Lyso_62 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 867 - OE2_Lyso_62 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 871 - OE2_Lyso_62 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 882 - OE2_Lyso_62 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 889 - OE2_Lyso_62 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 894 - OE2_Lyso_62 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 897 - OE2_Lyso_62 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 903 - OE2_Lyso_62 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 911 - OE2_Lyso_62 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 922 - OE2_Lyso_62 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 930 - OE2_Lyso_62 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 938 - OE2_Lyso_62 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 944 - OE2_Lyso_62 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 947 - OE2_Lyso_62 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 953 - OE2_Lyso_62 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 956 - OE2_Lyso_62 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 965 - OE2_Lyso_62 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 976 - OE2_Lyso_62 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 990 - OE2_Lyso_62 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 995 - OE2_Lyso_62 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 996 - OE2_Lyso_62 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 998 - OE2_Lyso_62 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1004 - OE2_Lyso_62 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1005 - OE2_Lyso_62 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1007 - OE2_Lyso_62 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1012 - OE2_Lyso_62 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1017 - OE2_Lyso_62 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1024 - OE2_Lyso_62 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1029 - OE2_Lyso_62 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1032 - OE2_Lyso_62 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1040 - OE2_Lyso_62 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1045 - OE2_Lyso_62 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1054 - OE2_Lyso_62 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1060 - OE2_Lyso_62 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1071 - OE2_Lyso_62 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1085 - OE2_Lyso_62 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1097 - OE2_Lyso_62 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1102 - OE2_Lyso_62 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1105 - OE2_Lyso_62 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1111 - OE2_Lyso_62 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1114 - OE2_Lyso_62 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1121 - OE2_Lyso_62 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1128 - OE2_Lyso_62 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1133 - OE2_Lyso_62 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1136 - OE2_Lyso_62 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1147 - OE2_Lyso_62 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1152 - OE2_Lyso_62 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1161 - OE2_Lyso_62 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1172 - OE2_Lyso_62 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1179 - OE2_Lyso_62 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1187 - OE2_Lyso_62 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1194 - OE2_Lyso_62 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1201 - OE2_Lyso_62 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1206 - OE2_Lyso_62 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1217 - OE2_Lyso_62 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1224 - OE2_Lyso_62 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1228 - OE2_Lyso_62 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1235 - OE2_Lyso_62 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1249 - OE2_Lyso_62 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1254 - OE2_Lyso_62 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1255 - OE2_Lyso_62 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1257 - OE2_Lyso_62 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1262 - OE2_Lyso_62 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 485 1274 - OE2_Lyso_62 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1283 - OE2_Lyso_62 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 485 1284 - C_Lyso_62 O_Lyso_63 1 0.000000e+00 6.225483e-06 ; 0.368283 -6.225483e-06 9.999913e-01 8.786142e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 486 492 - C_Lyso_62 N_Lyso_64 1 0.000000e+00 1.063421e-06 ; 0.317852 -1.063421e-06 1.000000e+00 9.174567e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 486 493 - C_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.906030e-06 ; 0.354251 -3.906030e-06 9.999993e-01 7.227620e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 486 494 - C_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.223551e-05 ; 0.389615 -1.223551e-05 5.930408e-01 1.682221e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 495 - C_Lyso_62 CG_Lyso_64 1 0.000000e+00 7.313502e-06 ; 0.373259 -7.313502e-06 2.122050e-04 1.514468e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 496 - C_Lyso_62 C_Lyso_64 1 3.137551e-03 1.370919e-05 ; 0.404331 1.795187e-01 9.913010e-01 3.021107e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 486 500 - C_Lyso_62 N_Lyso_65 1 1.655079e-03 2.388302e-06 ; 0.336159 2.867401e-01 9.999713e-01 3.788447e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 486 502 - C_Lyso_62 CA_Lyso_65 1 4.320063e-03 1.756701e-05 ; 0.399516 2.655966e-01 1.000000e+00 5.715197e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 486 503 - C_Lyso_62 CB_Lyso_65 1 2.993619e-03 8.301615e-06 ; 0.374824 2.698798e-01 9.997343e-01 5.257070e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 504 - C_Lyso_62 CG_Lyso_65 1 4.247253e-03 1.865504e-05 ; 0.404683 2.417465e-01 3.101321e-01 2.818332e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 505 - C_Lyso_62 CD_Lyso_65 1 7.080254e-03 5.654509e-05 ; 0.447086 2.216373e-01 1.035801e-01 1.391697e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 506 - C_Lyso_62 CE_Lyso_65 1 4.841166e-03 3.212755e-05 ; 0.433499 1.823737e-01 4.664904e-02 1.185475e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 507 - C_Lyso_62 NZ_Lyso_65 1 0.000000e+00 3.022801e-06 ; 0.346764 -3.022801e-06 4.645425e-04 1.371945e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 486 508 - C_Lyso_62 C_Lyso_65 1 7.742250e-03 4.737041e-05 ; 0.427668 3.163495e-01 6.313516e-01 1.108700e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 486 509 - C_Lyso_62 N_Lyso_66 1 3.573120e-03 9.400535e-06 ; 0.371550 3.395335e-01 9.909690e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 486 511 - C_Lyso_62 CA_Lyso_66 1 1.235927e-02 1.126452e-04 ; 0.457039 3.390103e-01 9.809389e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 486 512 - C_Lyso_62 CB_Lyso_66 1 6.924434e-03 3.542608e-05 ; 0.415104 3.383650e-01 9.687078e-01 6.540000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 486 513 - C_Lyso_62 CG_Lyso_66 1 6.536030e-03 3.230686e-05 ; 0.412728 3.305776e-01 8.325826e-01 7.931775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 486 514 - C_Lyso_62 CD1_Lyso_66 1 6.556042e-03 3.495057e-05 ; 0.417961 3.074462e-01 5.309855e-01 9.251525e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 486 515 - C_Lyso_62 CD2_Lyso_66 1 3.364452e-03 2.200632e-05 ; 0.432453 1.285942e-01 1.639355e-02 5.029275e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 486 516 - O_Lyso_62 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 487 - O_Lyso_62 CB_Lyso_63 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999967e-01 9.992877e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 487 490 - O_Lyso_62 C_Lyso_63 1 0.000000e+00 4.836847e-07 ; 0.297655 -4.836847e-07 9.999989e-01 9.858379e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 487 491 - O_Lyso_62 O_Lyso_63 1 0.000000e+00 3.141513e-06 ; 0.347879 -3.141513e-06 9.999939e-01 8.765397e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 487 492 - O_Lyso_62 N_Lyso_64 1 0.000000e+00 1.826913e-06 ; 0.332514 -1.826913e-06 9.999724e-01 5.768615e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 487 493 - O_Lyso_62 CA_Lyso_64 1 0.000000e+00 4.538233e-06 ; 0.358708 -4.538233e-06 9.993983e-01 4.370533e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 487 494 - O_Lyso_62 CB_Lyso_64 1 0.000000e+00 2.220750e-06 ; 0.337968 -2.220750e-06 1.553342e-03 1.739400e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 495 - O_Lyso_62 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 498 - O_Lyso_62 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 499 - O_Lyso_62 C_Lyso_64 1 1.561694e-03 3.246188e-06 ; 0.357242 1.878270e-01 9.551773e-01 2.476740e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 487 500 - O_Lyso_62 O_Lyso_64 1 2.379270e-03 1.530490e-05 ; 0.431252 9.246919e-02 4.444301e-01 7.360361e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 487 501 - O_Lyso_62 N_Lyso_65 1 4.838500e-04 2.236198e-07 ; 0.278057 2.617287e-01 9.996493e-01 6.159462e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 487 502 - O_Lyso_62 CA_Lyso_65 1 1.068821e-03 1.176366e-06 ; 0.321321 2.427772e-01 9.999893e-01 8.907112e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 487 503 - O_Lyso_62 CB_Lyso_65 1 8.022056e-04 6.441078e-07 ; 0.304868 2.497772e-01 9.998602e-01 7.772580e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 504 - O_Lyso_62 CG_Lyso_65 1 1.170451e-03 1.453650e-06 ; 0.327857 2.356063e-01 6.406081e-01 6.559820e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 505 - O_Lyso_62 CD_Lyso_65 1 2.470227e-03 8.846167e-06 ; 0.391144 1.724482e-01 8.702686e-02 3.043160e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 506 - O_Lyso_62 CE_Lyso_65 1 1.977501e-03 8.387629e-06 ; 0.402334 1.165559e-01 2.671198e-02 2.769420e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 507 - O_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.265982e-06 ; 0.322504 -1.265982e-06 1.040450e-04 3.496997e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 487 508 - O_Lyso_62 C_Lyso_65 1 1.880386e-03 2.601113e-06 ; 0.333799 3.398403e-01 9.968992e-01 8.139300e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 487 509 - O_Lyso_62 O_Lyso_65 1 5.544534e-03 3.701274e-05 ; 0.433925 2.076437e-01 4.597127e-01 8.108312e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 487 510 - O_Lyso_62 N_Lyso_66 1 4.338865e-04 1.384246e-07 ; 0.261400 3.400000e-01 9.999998e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 487 511 - O_Lyso_62 CA_Lyso_66 1 2.490682e-03 4.561450e-06 ; 0.349782 3.399959e-01 9.999207e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 487 512 - O_Lyso_62 CB_Lyso_66 1 1.256898e-03 1.161648e-06 ; 0.312101 3.399895e-01 9.997962e-01 2.500100e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 487 513 - O_Lyso_62 CG_Lyso_66 1 1.461264e-03 1.574747e-06 ; 0.320194 3.389900e-01 9.805509e-01 7.140300e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 487 514 - O_Lyso_62 CD1_Lyso_66 1 2.116036e-03 3.469289e-06 ; 0.343389 3.226603e-01 7.137826e-01 6.462125e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 487 515 - O_Lyso_62 CD2_Lyso_66 1 3.798112e-03 1.301650e-05 ; 0.388288 2.770647e-01 2.941103e-01 6.561700e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 487 516 - O_Lyso_62 C_Lyso_66 1 0.000000e+00 1.259439e-06 ; 0.322365 -1.259439e-06 4.236250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 487 517 - O_Lyso_62 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 518 - O_Lyso_62 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 529 - O_Lyso_62 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 534 - O_Lyso_62 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 537 - O_Lyso_62 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 543 - O_Lyso_62 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 546 - O_Lyso_62 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 551 - O_Lyso_62 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 552 - O_Lyso_62 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 554 - O_Lyso_62 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 561 - O_Lyso_62 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 566 - O_Lyso_62 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 567 - O_Lyso_62 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 569 - O_Lyso_62 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 574 - O_Lyso_62 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 579 - O_Lyso_62 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 586 - O_Lyso_62 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 597 - O_Lyso_62 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 601 - O_Lyso_62 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 609 - O_Lyso_62 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 617 - O_Lyso_62 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 628 - O_Lyso_62 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 633 - O_Lyso_62 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 636 - O_Lyso_62 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 641 - O_Lyso_62 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 650 - O_Lyso_62 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 658 - O_Lyso_62 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 667 - O_Lyso_62 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 674 - O_Lyso_62 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 681 - O_Lyso_62 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 693 - O_Lyso_62 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 698 - O_Lyso_62 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 699 - O_Lyso_62 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 701 - O_Lyso_62 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 707 - O_Lyso_62 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 715 - O_Lyso_62 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 720 - O_Lyso_62 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 721 - O_Lyso_62 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 723 - O_Lyso_62 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 728 - O_Lyso_62 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 735 - O_Lyso_62 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 746 - O_Lyso_62 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 757 - O_Lyso_62 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 762 - O_Lyso_62 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 767 - O_Lyso_62 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 772 - O_Lyso_62 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 780 - O_Lyso_62 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 785 - O_Lyso_62 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 788 - O_Lyso_62 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 796 - O_Lyso_62 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 803 - O_Lyso_62 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 814 - O_Lyso_62 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 820 - O_Lyso_62 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 823 - O_Lyso_62 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 831 - O_Lyso_62 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 835 - O_Lyso_62 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 841 - O_Lyso_62 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 842 - O_Lyso_62 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 844 - O_Lyso_62 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 851 - O_Lyso_62 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 855 - O_Lyso_62 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 862 - O_Lyso_62 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 867 - O_Lyso_62 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 871 - O_Lyso_62 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 882 - O_Lyso_62 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 889 - O_Lyso_62 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 894 - O_Lyso_62 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 897 - O_Lyso_62 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 903 - O_Lyso_62 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 911 - O_Lyso_62 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 922 - O_Lyso_62 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 930 - O_Lyso_62 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 938 - O_Lyso_62 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 944 - O_Lyso_62 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 947 - O_Lyso_62 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 953 - O_Lyso_62 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 956 - O_Lyso_62 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 965 - O_Lyso_62 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 976 - O_Lyso_62 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 990 - O_Lyso_62 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 995 - O_Lyso_62 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 996 - O_Lyso_62 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 998 - O_Lyso_62 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1004 - O_Lyso_62 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1005 - O_Lyso_62 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1007 - O_Lyso_62 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1012 - O_Lyso_62 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1017 - O_Lyso_62 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1024 - O_Lyso_62 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1029 - O_Lyso_62 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1032 - O_Lyso_62 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1040 - O_Lyso_62 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1045 - O_Lyso_62 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1054 - O_Lyso_62 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1060 - O_Lyso_62 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1071 - O_Lyso_62 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1085 - O_Lyso_62 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1097 - O_Lyso_62 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1102 - O_Lyso_62 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1105 - O_Lyso_62 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1111 - O_Lyso_62 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1114 - O_Lyso_62 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1121 - O_Lyso_62 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1128 - O_Lyso_62 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1133 - O_Lyso_62 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1136 - O_Lyso_62 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1147 - O_Lyso_62 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1152 - O_Lyso_62 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1161 - O_Lyso_62 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1172 - O_Lyso_62 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1179 - O_Lyso_62 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1187 - O_Lyso_62 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1194 - O_Lyso_62 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1201 - O_Lyso_62 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1206 - O_Lyso_62 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1217 - O_Lyso_62 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1224 - O_Lyso_62 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1228 - O_Lyso_62 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1235 - O_Lyso_62 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1249 - O_Lyso_62 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1254 - O_Lyso_62 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1255 - O_Lyso_62 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1257 - O_Lyso_62 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1262 - O_Lyso_62 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 487 1274 - O_Lyso_62 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1283 - O_Lyso_62 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 487 1284 - N_Lyso_63 CA_Lyso_64 1 0.000000e+00 4.135163e-06 ; 0.355938 -4.135163e-06 9.999990e-01 9.999181e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 488 494 - N_Lyso_63 CB_Lyso_64 1 0.000000e+00 6.066865e-06 ; 0.367491 -6.066865e-06 5.625981e-01 2.066125e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 488 495 - N_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.358816e-06 ; 0.357504 -4.358816e-06 1.013375e-04 1.144876e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 488 496 - N_Lyso_63 C_Lyso_64 1 2.508357e-03 1.256809e-05 ; 0.413663 1.251553e-01 3.896421e-01 3.417639e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 488 500 - N_Lyso_63 N_Lyso_65 1 3.821610e-03 1.207653e-05 ; 0.383074 3.023365e-01 7.606399e-01 2.127850e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 488 502 - N_Lyso_63 CA_Lyso_65 1 1.289487e-02 1.345883e-04 ; 0.467482 3.088635e-01 6.627251e-01 1.632955e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 488 503 - N_Lyso_63 CB_Lyso_65 1 6.285497e-03 4.934813e-05 ; 0.445816 2.001468e-01 6.590772e-02 7.107000e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 488 504 - N_Lyso_63 N_Lyso_66 1 1.212771e-03 4.855409e-06 ; 0.398481 7.573071e-02 5.864622e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 488 511 - N_Lyso_63 CA_Lyso_66 1 9.486812e-03 1.097725e-04 ; 0.475586 2.049685e-01 7.238620e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 488 512 - N_Lyso_63 CB_Lyso_66 1 7.649580e-03 5.001422e-05 ; 0.432424 2.924972e-01 3.970433e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 488 513 - N_Lyso_63 CG_Lyso_66 1 1.049199e-02 8.873955e-05 ; 0.451381 3.101261e-01 5.593897e-01 1.045220e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 488 514 - N_Lyso_63 CD1_Lyso_66 1 4.846348e-03 2.512863e-05 ; 0.416031 2.336687e-01 1.264823e-01 1.258030e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 488 515 - CA_Lyso_63 CB_Lyso_64 1 0.000000e+00 5.429951e-05 ; 0.441130 -5.429951e-05 9.999949e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 495 - CA_Lyso_63 CG_Lyso_64 1 0.000000e+00 1.442927e-04 ; 0.478561 -1.442927e-04 2.221009e-01 8.592342e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 496 - CA_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.744719e-05 ; 0.416749 -2.744719e-05 1.150000e-07 5.921327e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 497 - CA_Lyso_63 C_Lyso_64 1 0.000000e+00 9.361904e-06 ; 0.381019 -9.361904e-06 9.999957e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 500 - CA_Lyso_63 O_Lyso_64 1 0.000000e+00 5.463268e-05 ; 0.441355 -5.463268e-05 7.035777e-02 6.771244e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 489 501 - CA_Lyso_63 N_Lyso_65 1 0.000000e+00 4.020994e-06 ; 0.355109 -4.020994e-06 9.999894e-01 4.503108e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 489 502 - CA_Lyso_63 CA_Lyso_65 1 0.000000e+00 2.441514e-05 ; 0.412704 -2.441514e-05 1.000000e+00 4.292018e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 489 503 - CA_Lyso_63 CB_Lyso_65 1 8.040271e-03 1.589933e-04 ; 0.520018 1.016489e-01 8.457453e-01 1.171690e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 504 - CA_Lyso_63 CG_Lyso_65 1 0.000000e+00 2.683058e-04 ; 0.503948 -2.683058e-04 1.461987e-02 1.338943e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 505 - CA_Lyso_63 CD_Lyso_65 1 0.000000e+00 4.199428e-05 ; 0.431783 -4.199428e-05 1.479750e-05 4.973251e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 506 - CA_Lyso_63 C_Lyso_65 1 9.228138e-03 1.241213e-04 ; 0.487665 1.715229e-01 7.764645e-01 2.764441e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 509 - CA_Lyso_63 N_Lyso_66 1 4.926014e-03 2.316987e-05 ; 0.409328 2.618230e-01 9.999806e-01 6.150222e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 489 511 - CA_Lyso_63 CA_Lyso_66 1 7.575327e-03 6.922919e-05 ; 0.457244 2.072304e-01 1.000000e+00 1.778012e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 489 512 - CA_Lyso_63 CB_Lyso_66 1 3.295280e-03 1.278378e-05 ; 0.396395 2.123564e-01 1.000000e+00 1.609331e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 513 - CA_Lyso_63 CG_Lyso_66 1 5.388917e-03 3.938465e-05 ; 0.440525 1.843385e-01 9.998486e-01 2.774545e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 489 514 - CA_Lyso_63 CD1_Lyso_66 1 4.801995e-03 2.756939e-05 ; 0.423156 2.091010e-01 7.631883e-01 1.308485e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 489 515 - CA_Lyso_63 CD2_Lyso_66 1 6.293477e-03 6.425899e-05 ; 0.465773 1.540946e-01 2.650347e-01 1.324252e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 489 516 - CA_Lyso_63 C_Lyso_66 1 1.558662e-02 2.260480e-04 ; 0.493827 2.686849e-01 3.822717e-01 2.057415e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 517 - CA_Lyso_63 N_Lyso_67 1 1.213515e-02 1.094152e-04 ; 0.456218 3.364750e-01 9.337510e-01 1.533925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 489 519 - CA_Lyso_63 CA_Lyso_67 1 3.524038e-02 9.161166e-04 ; 0.544275 3.388991e-01 9.788199e-01 7.835300e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 489 520 - CA_Lyso_63 CB_Lyso_67 1 2.258092e-02 3.764981e-04 ; 0.505441 3.385792e-01 9.727507e-01 7.248525e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 489 521 - CA_Lyso_63 CD1_Lyso_67 1 0.000000e+00 2.332651e-05 ; 0.411138 -2.332651e-05 7.385000e-06 4.986825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 523 - CA_Lyso_63 CD2_Lyso_67 1 0.000000e+00 2.332651e-05 ; 0.411138 -2.332651e-05 7.385000e-06 4.986825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 489 524 - CB_Lyso_63 CA_Lyso_64 1 0.000000e+00 2.685737e-05 ; 0.415995 -2.685737e-05 1.000000e+00 9.999894e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 490 494 - CB_Lyso_63 CB_Lyso_64 1 0.000000e+00 1.719736e-05 ; 0.400825 -1.719736e-05 8.439203e-01 4.549323e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 490 495 - CB_Lyso_63 CG_Lyso_64 1 0.000000e+00 3.857244e-05 ; 0.428736 -3.857244e-05 1.114188e-01 1.533890e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 490 496 - CB_Lyso_63 C_Lyso_64 1 0.000000e+00 4.917908e-06 ; 0.361117 -4.917908e-06 1.002610e-03 5.236386e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 490 500 - CB_Lyso_63 CA_Lyso_66 1 0.000000e+00 2.529694e-04 ; 0.501482 -2.529694e-04 5.951052e-03 2.190772e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 490 512 - CB_Lyso_63 CB_Lyso_66 1 7.032172e-03 8.852736e-05 ; 0.482316 1.396502e-01 2.727997e-01 1.805075e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 490 513 - CB_Lyso_63 CG_Lyso_66 1 6.239059e-03 1.134631e-04 ; 0.512809 8.576767e-02 1.681976e-01 3.173291e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 490 514 - CB_Lyso_63 CD1_Lyso_66 1 3.230511e-03 3.079561e-05 ; 0.460472 8.472148e-02 8.534938e-02 1.643333e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 490 515 - CB_Lyso_63 CD2_Lyso_66 1 0.000000e+00 1.106323e-04 ; 0.468084 -1.106323e-04 7.887645e-03 2.044836e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 490 516 - CB_Lyso_63 CB_Lyso_67 1 0.000000e+00 1.223166e-05 ; 0.389604 -1.223166e-05 1.194722e-03 1.797610e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 490 521 - C_Lyso_63 CG_Lyso_64 1 0.000000e+00 6.603511e-05 ; 0.448382 -6.603511e-05 9.998561e-01 9.994614e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 491 496 - C_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.728214e-06 ; 0.343814 -2.728214e-06 4.642300e-04 1.441416e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 497 - C_Lyso_63 OE1_Lyso_64 1 0.000000e+00 7.302280e-07 ; 0.308050 -7.302280e-07 7.582500e-05 1.907854e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 491 498 - C_Lyso_63 OE2_Lyso_64 1 0.000000e+00 7.302280e-07 ; 0.308050 -7.302280e-07 7.582500e-05 1.907854e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 491 499 - C_Lyso_63 O_Lyso_64 1 0.000000e+00 4.776479e-06 ; 0.360240 -4.776479e-06 9.999505e-01 8.871103e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 491 501 - C_Lyso_63 N_Lyso_65 1 0.000000e+00 9.645859e-07 ; 0.315279 -9.645859e-07 1.000000e+00 9.357939e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 491 502 - C_Lyso_63 CA_Lyso_65 1 0.000000e+00 4.400444e-06 ; 0.357787 -4.400444e-06 1.000000e+00 7.375766e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 491 503 - C_Lyso_63 CB_Lyso_65 1 0.000000e+00 1.342707e-05 ; 0.392644 -1.342707e-05 5.314860e-01 1.688216e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 491 504 - C_Lyso_63 CG_Lyso_65 1 0.000000e+00 5.742424e-06 ; 0.365812 -5.742424e-06 1.291692e-03 1.644713e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 491 505 - C_Lyso_63 C_Lyso_65 1 3.413599e-03 1.639261e-05 ; 0.410745 1.777121e-01 9.815908e-01 3.098474e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 509 - C_Lyso_63 N_Lyso_66 1 1.927911e-03 3.302580e-06 ; 0.345908 2.813590e-01 9.999927e-01 4.206435e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 491 511 - C_Lyso_63 CA_Lyso_66 1 4.666391e-03 2.077425e-05 ; 0.405593 2.620457e-01 1.000000e+00 6.123765e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 491 512 - C_Lyso_63 CB_Lyso_66 1 3.561703e-03 1.155677e-05 ; 0.384766 2.744220e-01 9.999467e-01 4.813675e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 491 513 - C_Lyso_63 CG_Lyso_66 1 8.136832e-03 7.328577e-05 ; 0.456136 2.258557e-01 8.750450e-01 1.083114e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 491 514 - C_Lyso_63 CD1_Lyso_66 1 5.163343e-03 4.006108e-05 ; 0.444937 1.663717e-01 1.001305e-01 3.940525e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 491 515 - C_Lyso_63 C_Lyso_66 1 7.841316e-03 4.696670e-05 ; 0.426154 3.272863e-01 7.809669e-01 4.672275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 517 - C_Lyso_63 N_Lyso_67 1 2.952529e-03 6.409918e-06 ; 0.359840 3.399976e-01 9.999542e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 491 519 - C_Lyso_63 CA_Lyso_67 1 9.332880e-03 6.404652e-05 ; 0.435927 3.399976e-01 9.999524e-01 1.758675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 491 520 - C_Lyso_63 CB_Lyso_67 1 4.594940e-03 1.552469e-05 ; 0.387368 3.399983e-01 9.999664e-01 2.619125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 491 521 - C_Lyso_63 CG_Lyso_67 1 0.000000e+00 3.760815e-06 ; 0.353135 -3.760815e-06 6.989750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 522 - C_Lyso_63 CD1_Lyso_67 1 0.000000e+00 3.589075e-06 ; 0.351762 -3.589075e-06 1.082000e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 523 - C_Lyso_63 CD2_Lyso_67 1 0.000000e+00 3.589075e-06 ; 0.351762 -3.589075e-06 1.082000e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 524 - C_Lyso_63 CE1_Lyso_67 1 0.000000e+00 4.531803e-06 ; 0.358665 -4.531803e-06 9.830000e-06 4.874075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 525 - C_Lyso_63 CE2_Lyso_67 1 0.000000e+00 4.531803e-06 ; 0.358665 -4.531803e-06 9.830000e-06 4.874075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 491 526 - O_Lyso_63 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 492 - O_Lyso_63 CB_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999977e-01 9.998852e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 492 495 - O_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.538870e-02 6.345281e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 492 496 - O_Lyso_63 OE1_Lyso_64 1 0.000000e+00 5.846277e-06 ; 0.366359 -5.846277e-06 3.345125e-04 6.728969e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 492 498 - O_Lyso_63 OE2_Lyso_64 1 0.000000e+00 5.846277e-06 ; 0.366359 -5.846277e-06 3.345125e-04 6.728969e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 492 499 - O_Lyso_63 C_Lyso_64 1 0.000000e+00 5.843340e-07 ; 0.302381 -5.843340e-07 1.000000e+00 9.794035e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 500 - O_Lyso_63 O_Lyso_64 1 0.000000e+00 3.693077e-06 ; 0.352600 -3.693077e-06 9.999938e-01 8.629907e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 492 501 - O_Lyso_63 N_Lyso_65 1 0.000000e+00 2.789202e-06 ; 0.344448 -2.789202e-06 9.995659e-01 5.803218e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 492 502 - O_Lyso_63 CA_Lyso_65 1 0.000000e+00 5.455820e-06 ; 0.364255 -5.455820e-06 9.976141e-01 4.249956e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 492 503 - O_Lyso_63 CB_Lyso_65 1 0.000000e+00 2.603268e-06 ; 0.342473 -2.603268e-06 7.016750e-04 1.693880e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 492 504 - O_Lyso_63 C_Lyso_65 1 1.991691e-03 4.886643e-06 ; 0.367253 2.029427e-01 8.743676e-01 1.689813e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 509 - O_Lyso_63 O_Lyso_65 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.624560e-01 7.020041e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 492 510 - O_Lyso_63 N_Lyso_66 1 6.833674e-04 4.158930e-07 ; 0.291108 2.807158e-01 9.993008e-01 4.256425e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 492 511 - O_Lyso_63 CA_Lyso_66 1 1.358000e-03 1.764338e-06 ; 0.330329 2.613112e-01 9.999991e-01 6.211845e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 492 512 - O_Lyso_63 CB_Lyso_66 1 1.007850e-03 1.023389e-06 ; 0.317035 2.481365e-01 9.999875e-01 8.025572e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 492 513 - O_Lyso_63 CG_Lyso_66 1 4.293384e-03 2.062578e-05 ; 0.410773 2.234236e-01 9.147067e-01 1.187039e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 492 514 - O_Lyso_63 CD1_Lyso_66 1 2.157725e-03 9.464650e-06 ; 0.404593 1.229780e-01 4.851373e-02 4.439280e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 492 515 - O_Lyso_63 CD2_Lyso_66 1 0.000000e+00 2.308755e-05 ; 0.410785 -2.308755e-05 6.548980e-03 6.276602e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 492 516 - O_Lyso_63 C_Lyso_66 1 1.847175e-03 2.509082e-06 ; 0.332788 3.399707e-01 9.994305e-01 2.098125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 517 - O_Lyso_63 O_Lyso_66 1 5.890299e-03 3.906488e-05 ; 0.433453 2.220385e-01 5.734289e-01 7.644690e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 492 518 - O_Lyso_63 N_Lyso_67 1 3.679507e-04 9.954978e-08 ; 0.254317 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 492 519 - O_Lyso_63 CA_Lyso_67 1 1.813502e-03 2.418227e-06 ; 0.331764 3.400000e-01 1.000000e+00 1.253250e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 492 520 - O_Lyso_63 CB_Lyso_67 1 8.448249e-04 5.248008e-07 ; 0.292104 3.400000e-01 1.000000e+00 4.606200e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 492 521 - O_Lyso_63 CG_Lyso_67 1 3.161148e-03 1.196826e-05 ; 0.394788 2.087366e-01 7.788921e-02 5.952500e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 522 - O_Lyso_63 CD1_Lyso_67 1 0.000000e+00 1.097179e-06 ; 0.318681 -1.097179e-06 1.550175e-04 4.497925e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 523 - O_Lyso_63 CD2_Lyso_67 1 0.000000e+00 1.097179e-06 ; 0.318681 -1.097179e-06 1.550175e-04 4.497925e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 524 - O_Lyso_63 CE1_Lyso_67 1 0.000000e+00 1.372385e-06 ; 0.324681 -1.372385e-06 1.721500e-05 1.348310e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 525 - O_Lyso_63 CE2_Lyso_67 1 0.000000e+00 1.372385e-06 ; 0.324681 -1.372385e-06 1.721500e-05 1.348310e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 526 - O_Lyso_63 C_Lyso_67 1 0.000000e+00 1.044774e-06 ; 0.317384 -1.044774e-06 2.356900e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 492 528 - O_Lyso_63 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 529 - O_Lyso_63 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 534 - O_Lyso_63 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 537 - O_Lyso_63 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 543 - O_Lyso_63 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 546 - O_Lyso_63 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 551 - O_Lyso_63 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 552 - O_Lyso_63 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 554 - O_Lyso_63 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 561 - O_Lyso_63 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 566 - O_Lyso_63 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 567 - O_Lyso_63 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 569 - O_Lyso_63 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 574 - O_Lyso_63 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 579 - O_Lyso_63 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 586 - O_Lyso_63 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 597 - O_Lyso_63 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 601 - O_Lyso_63 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 609 - O_Lyso_63 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 617 - O_Lyso_63 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 628 - O_Lyso_63 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 633 - O_Lyso_63 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 636 - O_Lyso_63 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 641 - O_Lyso_63 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 650 - O_Lyso_63 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 658 - O_Lyso_63 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 667 - O_Lyso_63 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 674 - O_Lyso_63 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 681 - O_Lyso_63 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 693 - O_Lyso_63 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 698 - O_Lyso_63 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 699 - O_Lyso_63 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 701 - O_Lyso_63 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 707 - O_Lyso_63 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 715 - O_Lyso_63 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 720 - O_Lyso_63 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 721 - O_Lyso_63 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 723 - O_Lyso_63 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 728 - O_Lyso_63 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 735 - O_Lyso_63 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 746 - O_Lyso_63 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 757 - O_Lyso_63 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 762 - O_Lyso_63 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 767 - O_Lyso_63 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 772 - O_Lyso_63 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 780 - O_Lyso_63 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 785 - O_Lyso_63 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 788 - O_Lyso_63 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 796 - O_Lyso_63 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 803 - O_Lyso_63 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 814 - O_Lyso_63 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 820 - O_Lyso_63 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 823 - O_Lyso_63 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 831 - O_Lyso_63 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 835 - O_Lyso_63 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 841 - O_Lyso_63 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 842 - O_Lyso_63 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 844 - O_Lyso_63 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 851 - O_Lyso_63 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 855 - O_Lyso_63 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 862 - O_Lyso_63 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 867 - O_Lyso_63 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 871 - O_Lyso_63 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 882 - O_Lyso_63 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 889 - O_Lyso_63 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 894 - O_Lyso_63 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 897 - O_Lyso_63 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 903 - O_Lyso_63 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 911 - O_Lyso_63 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 922 - O_Lyso_63 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 930 - O_Lyso_63 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 938 - O_Lyso_63 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 944 - O_Lyso_63 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 947 - O_Lyso_63 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 953 - O_Lyso_63 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 956 - O_Lyso_63 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 965 - O_Lyso_63 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 976 - O_Lyso_63 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 990 - O_Lyso_63 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 995 - O_Lyso_63 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 996 - O_Lyso_63 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 998 - O_Lyso_63 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1004 - O_Lyso_63 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1005 - O_Lyso_63 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1007 - O_Lyso_63 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1012 - O_Lyso_63 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1017 - O_Lyso_63 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1024 - O_Lyso_63 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1029 - O_Lyso_63 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1032 - O_Lyso_63 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1040 - O_Lyso_63 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1045 - O_Lyso_63 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1054 - O_Lyso_63 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1060 - O_Lyso_63 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1071 - O_Lyso_63 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1085 - O_Lyso_63 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1097 - O_Lyso_63 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1102 - O_Lyso_63 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1105 - O_Lyso_63 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1111 - O_Lyso_63 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1114 - O_Lyso_63 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1121 - O_Lyso_63 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1128 - O_Lyso_63 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1133 - O_Lyso_63 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1136 - O_Lyso_63 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1147 - O_Lyso_63 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1152 - O_Lyso_63 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1161 - O_Lyso_63 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1172 - O_Lyso_63 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1179 - O_Lyso_63 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1187 - O_Lyso_63 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1194 - O_Lyso_63 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1201 - O_Lyso_63 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1206 - O_Lyso_63 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1217 - O_Lyso_63 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1224 - O_Lyso_63 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1228 - O_Lyso_63 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1235 - O_Lyso_63 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1249 - O_Lyso_63 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1254 - O_Lyso_63 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1255 - O_Lyso_63 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1257 - O_Lyso_63 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1262 - O_Lyso_63 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 492 1274 - O_Lyso_63 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1283 - O_Lyso_63 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 492 1284 - N_Lyso_64 CD_Lyso_64 1 0.000000e+00 2.628182e-05 ; 0.415245 -2.628182e-05 1.530638e-01 6.965414e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 497 - N_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.241054e-06 ; 0.321970 -1.241054e-06 8.250450e-04 3.881617e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 493 498 - N_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.241054e-06 ; 0.321970 -1.241054e-06 8.250450e-04 3.881617e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 493 499 - N_Lyso_64 CA_Lyso_65 1 0.000000e+00 4.321364e-06 ; 0.357247 -4.321364e-06 9.999997e-01 9.998927e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 493 503 - N_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.477400e-06 ; 0.364374 -5.477400e-06 5.933273e-01 2.236591e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 493 504 - N_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.081154e-06 ; 0.347317 -3.081154e-06 1.054297e-03 1.341290e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 493 505 - N_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.407109e-06 ; 0.357832 -4.407109e-06 7.140000e-06 8.416062e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 493 506 - N_Lyso_64 C_Lyso_65 1 2.038959e-03 1.021420e-05 ; 0.413650 1.017543e-01 3.744786e-01 5.177379e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 509 - N_Lyso_64 N_Lyso_66 1 2.936591e-03 9.565042e-06 ; 0.385012 2.253928e-01 6.820648e-01 8.518802e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 493 511 - N_Lyso_64 CA_Lyso_66 1 1.054997e-02 1.102371e-04 ; 0.467569 2.524144e-01 6.559325e-01 4.844112e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 493 512 - N_Lyso_64 CB_Lyso_66 1 4.510641e-03 3.542373e-05 ; 0.445837 1.435894e-01 4.099222e-02 2.512385e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 493 513 - N_Lyso_64 CG_Lyso_66 1 0.000000e+00 4.841702e-06 ; 0.360648 -4.841702e-06 1.991100e-04 6.544920e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 493 514 - N_Lyso_64 N_Lyso_67 1 3.359668e-03 1.295276e-05 ; 0.395984 2.178566e-01 9.300280e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 493 519 - N_Lyso_64 CA_Lyso_67 1 1.322659e-02 1.416147e-04 ; 0.469472 3.088355e-01 5.455252e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 493 520 - N_Lyso_64 CB_Lyso_67 1 6.720060e-03 3.354132e-05 ; 0.413397 3.365938e-01 9.359107e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 493 521 - N_Lyso_64 CD1_Lyso_67 1 0.000000e+00 2.106721e-06 ; 0.336486 -2.106721e-06 9.752000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 523 - N_Lyso_64 CD2_Lyso_67 1 0.000000e+00 2.106721e-06 ; 0.336486 -2.106721e-06 9.752000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 524 - N_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.419769e-06 ; 0.340393 -2.419769e-06 2.472250e-05 1.171100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 525 - N_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.419769e-06 ; 0.340393 -2.419769e-06 2.472250e-05 1.171100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 493 526 - CA_Lyso_64 OE1_Lyso_64 1 0.000000e+00 8.794956e-06 ; 0.379041 -8.794956e-06 9.739506e-01 9.789205e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 494 498 - CA_Lyso_64 OE2_Lyso_64 1 0.000000e+00 8.794956e-06 ; 0.379041 -8.794956e-06 9.739506e-01 9.789205e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 494 499 - CA_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.314334e-05 ; 0.440339 -5.314334e-05 9.999985e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 504 - CA_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.365539e-04 ; 0.476367 -1.365539e-04 3.031421e-01 8.763630e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 505 - CA_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.484150e-04 ; 0.479685 -1.484150e-04 1.834850e-02 3.079308e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 506 - CA_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.030527e-05 ; 0.406413 -2.030527e-05 1.904135e-03 7.673560e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 507 - CA_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.061971e-05 ; 0.385043 -1.061971e-05 3.045300e-04 2.941143e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 494 508 - CA_Lyso_64 C_Lyso_65 1 0.000000e+00 8.684568e-06 ; 0.378642 -8.684568e-06 1.000000e+00 9.999964e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 509 - CA_Lyso_64 O_Lyso_65 1 0.000000e+00 3.922157e-05 ; 0.429332 -3.922157e-05 1.660306e-01 7.047929e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 494 510 - CA_Lyso_64 N_Lyso_66 1 0.000000e+00 3.886508e-06 ; 0.354103 -3.886508e-06 9.999948e-01 4.375462e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 494 511 - CA_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.145203e-05 ; 0.408278 -2.145203e-05 1.000000e+00 4.101525e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 494 512 - CA_Lyso_64 CB_Lyso_66 1 8.226694e-03 1.646157e-04 ; 0.521044 1.027826e-01 8.363354e-01 1.133390e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 513 - CA_Lyso_64 CG_Lyso_66 1 0.000000e+00 5.717356e-04 ; 0.536743 -5.717356e-04 4.205286e-02 1.814502e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 494 514 - CA_Lyso_64 C_Lyso_66 1 9.213666e-03 1.078872e-04 ; 0.476529 1.967139e-01 9.376963e-01 2.045544e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 517 - CA_Lyso_64 N_Lyso_67 1 4.565565e-03 1.611815e-05 ; 0.390215 3.233062e-01 9.999957e-01 1.860675e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 494 519 - CA_Lyso_64 CA_Lyso_67 1 6.335176e-03 4.062052e-05 ; 0.431020 2.470085e-01 9.999909e-01 8.203580e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 494 520 - CA_Lyso_64 CB_Lyso_67 1 2.175115e-03 4.912355e-06 ; 0.362216 2.407768e-01 9.999928e-01 9.260445e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 521 - CA_Lyso_64 CG_Lyso_67 1 1.175517e-02 1.038869e-04 ; 0.454697 3.325346e-01 9.111951e-01 1.416932e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 522 - CA_Lyso_64 CD1_Lyso_67 1 7.657278e-03 5.905349e-05 ; 0.444490 2.482237e-01 3.832456e-01 3.070595e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 523 - CA_Lyso_64 CD2_Lyso_67 1 7.657278e-03 5.905349e-05 ; 0.444490 2.482237e-01 3.832456e-01 3.070595e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 524 - CA_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.372251e-05 ; 0.393356 -1.372251e-05 3.256812e-03 4.574340e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 525 - CA_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.372251e-05 ; 0.393356 -1.372251e-05 3.256812e-03 4.574340e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 526 - CA_Lyso_64 CZ_Lyso_67 1 0.000000e+00 2.019336e-05 ; 0.406226 -2.019336e-05 1.204050e-04 4.484532e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 527 - CA_Lyso_64 C_Lyso_67 1 1.663653e-02 2.086408e-04 ; 0.482010 3.316394e-01 8.499520e-01 2.453275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 528 - CA_Lyso_64 N_Lyso_68 1 1.033937e-02 7.881990e-05 ; 0.443633 3.390720e-01 9.821160e-01 5.356500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 494 530 - CA_Lyso_64 CA_Lyso_68 1 3.323028e-02 8.143602e-04 ; 0.538948 3.389935e-01 9.806186e-01 5.640300e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 494 531 - CA_Lyso_64 CB_Lyso_68 1 2.340751e-02 4.163316e-04 ; 0.510913 3.290114e-01 9.191337e-01 1.530630e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 494 532 - CA_Lyso_64 CG_Lyso_68 1 1.322031e-02 1.369626e-04 ; 0.466903 3.190223e-01 6.650331e-01 8.351875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 494 533 - CA_Lyso_64 OD1_Lyso_68 1 6.142241e-03 3.880529e-05 ; 0.429959 2.430540e-01 1.518060e-01 1.164892e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 494 534 - CA_Lyso_64 ND2_Lyso_68 1 6.337337e-03 3.257428e-05 ; 0.415427 3.082327e-01 8.235725e-01 2.054328e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 494 535 - CB_Lyso_64 CA_Lyso_65 1 0.000000e+00 3.092444e-05 ; 0.420912 -3.092444e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 495 503 - CB_Lyso_64 CB_Lyso_65 1 0.000000e+00 2.195714e-05 ; 0.409070 -2.195714e-05 9.096841e-01 5.222785e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 504 - CB_Lyso_64 CG_Lyso_65 1 0.000000e+00 5.351917e-05 ; 0.440598 -5.351917e-05 1.512090e-01 1.706376e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 505 - CB_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.944394e-05 ; 0.419195 -2.944394e-05 7.518920e-03 3.221933e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 506 - CB_Lyso_64 CE_Lyso_65 1 0.000000e+00 6.203803e-06 ; 0.368175 -6.203803e-06 2.148227e-03 1.422985e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 507 - CB_Lyso_64 NZ_Lyso_65 1 0.000000e+00 4.549981e-06 ; 0.358785 -4.549981e-06 1.166667e-03 8.395405e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 495 508 - CB_Lyso_64 C_Lyso_65 1 0.000000e+00 9.620411e-05 ; 0.462664 -9.620411e-05 2.422955e-02 5.528099e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 509 - CB_Lyso_64 CA_Lyso_66 1 0.000000e+00 6.453530e-05 ; 0.447524 -6.453530e-05 4.575000e-07 1.197493e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 495 512 - CB_Lyso_64 N_Lyso_67 1 0.000000e+00 5.874926e-06 ; 0.366508 -5.874926e-06 3.105500e-05 1.620320e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 495 519 - CB_Lyso_64 CA_Lyso_67 1 1.649161e-02 3.608731e-04 ; 0.528870 1.884134e-01 3.480719e-01 8.923060e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 495 520 - CB_Lyso_64 CB_Lyso_67 1 9.353903e-03 9.243631e-05 ; 0.463242 2.366372e-01 8.677264e-01 8.709155e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 521 - CB_Lyso_64 CG_Lyso_67 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.328180e-03 2.923142e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 522 - CB_Lyso_64 CD1_Lyso_67 1 3.878543e-03 3.175131e-05 ; 0.448934 1.184447e-01 4.008919e-02 4.006445e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 523 - CB_Lyso_64 CD2_Lyso_67 1 3.878543e-03 3.175131e-05 ; 0.448934 1.184447e-01 4.008919e-02 4.006445e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 524 - CB_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.639562e-06 ; 0.359368 -4.639562e-06 1.674500e-04 6.956505e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 525 - CB_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.639562e-06 ; 0.359368 -4.639562e-06 1.674500e-04 6.956505e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 526 - CB_Lyso_64 CZ_Lyso_67 1 0.000000e+00 6.171606e-06 ; 0.368016 -6.171606e-06 5.000500e-05 5.397740e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 527 - CB_Lyso_64 N_Lyso_68 1 0.000000e+00 6.693839e-06 ; 0.370515 -6.693839e-06 5.910000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 495 530 - CB_Lyso_64 CA_Lyso_68 1 0.000000e+00 3.401269e-05 ; 0.424265 -3.401269e-05 8.515700e-04 1.000230e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 495 531 - CB_Lyso_64 CB_Lyso_68 1 5.516514e-03 8.903317e-05 ; 0.502707 8.545108e-02 9.767132e-03 1.854090e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 495 532 - CB_Lyso_64 CG_Lyso_68 1 8.855875e-03 7.853882e-05 ; 0.454962 2.496425e-01 1.742165e-01 1.357852e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 495 533 - CB_Lyso_64 OD1_Lyso_68 1 2.600207e-03 1.152664e-05 ; 0.405305 1.466403e-01 3.496909e-02 2.019780e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 495 534 - CB_Lyso_64 ND2_Lyso_68 1 6.232273e-03 3.085413e-05 ; 0.412836 3.147166e-01 7.617913e-01 1.675125e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 495 535 - CG_Lyso_64 O_Lyso_64 1 0.000000e+00 2.682001e-06 ; 0.343325 -2.682001e-06 9.998694e-01 9.664517e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 496 501 - CG_Lyso_64 N_Lyso_65 1 0.000000e+00 1.382395e-05 ; 0.393598 -1.382395e-05 9.996902e-01 9.923981e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 496 502 - CG_Lyso_64 CA_Lyso_65 1 0.000000e+00 5.495804e-05 ; 0.441573 -5.495804e-05 9.233152e-01 8.213737e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 496 503 - CG_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.153688e-04 ; 0.469722 -1.153688e-04 4.434909e-02 1.651532e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 504 - CG_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.823529e-04 ; 0.487988 -1.823529e-04 2.835488e-02 7.502832e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 505 - CG_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.992102e-06 ; 0.376029 -7.992102e-06 4.951610e-03 2.703293e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 506 - CG_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.096381e-05 ; 0.386068 -1.096381e-05 1.857432e-03 1.603168e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 507 - CG_Lyso_64 NZ_Lyso_65 1 0.000000e+00 5.625142e-06 ; 0.365183 -5.625142e-06 1.572307e-03 7.934630e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 496 508 - CG_Lyso_64 C_Lyso_65 1 0.000000e+00 1.052793e-05 ; 0.384765 -1.052793e-05 1.925000e-05 2.598714e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 509 - CG_Lyso_64 CA_Lyso_67 1 1.417884e-02 2.962214e-04 ; 0.524803 1.696699e-01 2.390953e-01 8.824807e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 496 520 - CG_Lyso_64 CB_Lyso_67 1 8.332340e-03 7.667678e-05 ; 0.457772 2.263654e-01 7.681349e-01 9.414050e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 521 - CG_Lyso_64 CG_Lyso_67 1 6.618237e-03 5.845738e-05 ; 0.454656 1.873205e-01 7.928819e-02 2.076265e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 522 - CG_Lyso_64 CD1_Lyso_67 1 4.342545e-03 2.474978e-05 ; 0.422641 1.904834e-01 1.935574e-01 4.766207e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 523 - CG_Lyso_64 CD2_Lyso_67 1 4.342545e-03 2.474978e-05 ; 0.422641 1.904834e-01 1.935574e-01 4.766207e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 524 - CG_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.219694e-05 ; 0.389512 -1.219694e-05 1.417982e-02 7.931337e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 525 - CG_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.219694e-05 ; 0.389512 -1.219694e-05 1.417982e-02 7.931337e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 526 - CG_Lyso_64 CZ_Lyso_67 1 0.000000e+00 5.298737e-06 ; 0.363369 -5.298737e-06 1.007875e-04 7.682055e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 527 - CG_Lyso_64 C_Lyso_67 1 0.000000e+00 8.225400e-06 ; 0.376932 -8.225400e-06 1.867525e-04 6.941925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 528 - CG_Lyso_64 N_Lyso_68 1 3.844284e-03 2.949584e-05 ; 0.444110 1.252594e-01 1.536422e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 496 530 - CG_Lyso_64 CA_Lyso_68 1 2.230258e-02 4.774720e-04 ; 0.526945 2.604368e-01 2.140574e-01 1.352495e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 496 531 - CG_Lyso_64 CB_Lyso_68 1 1.497818e-02 1.910827e-04 ; 0.483386 2.935193e-01 5.241484e-01 1.740512e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 496 532 - CG_Lyso_64 CG_Lyso_68 1 4.359685e-03 1.636191e-05 ; 0.394212 2.904130e-01 7.638932e-01 2.694562e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 496 533 - CG_Lyso_64 OD1_Lyso_68 1 1.625934e-03 2.636182e-06 ; 0.342751 2.507093e-01 3.078101e-01 2.349835e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 496 534 - CG_Lyso_64 ND2_Lyso_68 1 1.173233e-03 1.325773e-06 ; 0.322736 2.595608e-01 8.061052e-01 5.180782e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 496 535 - CD_Lyso_64 C_Lyso_64 1 0.000000e+00 2.090941e-06 ; 0.336275 -2.090941e-06 8.953298e-01 7.257110e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 500 - CD_Lyso_64 O_Lyso_64 1 0.000000e+00 1.208366e-06 ; 0.321255 -1.208366e-06 3.222733e-02 1.140508e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 497 501 - CD_Lyso_64 N_Lyso_65 1 0.000000e+00 2.989493e-06 ; 0.346444 -2.989493e-06 9.490340e-03 1.058619e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 497 502 - CD_Lyso_64 CA_Lyso_65 1 0.000000e+00 2.652938e-05 ; 0.415570 -2.652938e-05 6.916695e-03 6.768808e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 497 503 - CD_Lyso_64 CB_Lyso_65 1 0.000000e+00 2.943935e-06 ; 0.346001 -2.943935e-06 4.286175e-04 5.836832e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 497 504 - CD_Lyso_64 CG_Lyso_65 1 0.000000e+00 4.394417e-06 ; 0.357746 -4.394417e-06 3.796200e-04 1.418916e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 497 505 - CD_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.826044e-06 ; 0.344825 -2.826044e-06 5.375075e-04 6.134930e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 497 506 - CD_Lyso_64 CE_Lyso_65 1 0.000000e+00 3.844195e-06 ; 0.353780 -3.844195e-06 3.445250e-04 6.266062e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 497 507 - CD_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.314997e-06 ; 0.349441 -3.314997e-06 5.959600e-04 3.702900e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 497 508 - CD_Lyso_64 CA_Lyso_67 1 0.000000e+00 2.042246e-05 ; 0.406608 -2.042246e-05 9.746250e-05 4.076707e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 497 520 - CD_Lyso_64 CB_Lyso_67 1 0.000000e+00 7.649693e-06 ; 0.374660 -7.649693e-06 1.244320e-03 4.913362e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 497 521 - CD_Lyso_64 CG_Lyso_67 1 0.000000e+00 3.374611e-06 ; 0.349960 -3.374611e-06 2.577050e-04 1.856155e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 522 - CD_Lyso_64 CD1_Lyso_67 1 0.000000e+00 2.879571e-06 ; 0.345364 -2.879571e-06 1.873207e-03 3.828947e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 523 - CD_Lyso_64 CD2_Lyso_67 1 0.000000e+00 2.879571e-06 ; 0.345364 -2.879571e-06 1.873207e-03 3.828947e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 524 - CD_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.892215e-06 ; 0.333489 -1.892215e-06 2.746800e-04 6.436872e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 525 - CD_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.892215e-06 ; 0.333489 -1.892215e-06 2.746800e-04 6.436872e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 526 - CD_Lyso_64 CA_Lyso_68 1 0.000000e+00 1.501572e-05 ; 0.396320 -1.501572e-05 4.973475e-04 3.752850e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 497 531 - CD_Lyso_64 CG_Lyso_68 1 3.455843e-03 1.674744e-05 ; 0.411370 1.782787e-01 5.554846e-02 1.734220e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 497 533 - CD_Lyso_64 OD1_Lyso_68 1 1.699768e-03 5.116483e-06 ; 0.379983 1.411717e-01 3.353058e-02 2.153987e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 497 534 - CD_Lyso_64 ND2_Lyso_68 1 1.487987e-03 2.220558e-06 ; 0.338047 2.492735e-01 6.336423e-01 4.974212e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 497 535 - OE1_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 498 - OE1_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 499 - OE1_Lyso_64 C_Lyso_64 1 0.000000e+00 3.624097e-07 ; 0.290581 -3.624097e-07 5.174272e-03 3.815785e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 500 - OE1_Lyso_64 O_Lyso_64 1 0.000000e+00 1.786722e-06 ; 0.331898 -1.786722e-06 1.126316e-02 1.057136e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 498 501 - OE1_Lyso_64 N_Lyso_65 1 0.000000e+00 3.478908e-07 ; 0.289592 -3.478908e-07 2.311460e-03 1.646917e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 498 502 - OE1_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.477412e-06 ; 0.326682 -1.477412e-06 2.408835e-03 1.061720e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 498 503 - OE1_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.777564e-06 ; 0.331756 -1.777564e-06 8.157100e-04 1.473345e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 504 - OE1_Lyso_64 CG_Lyso_65 1 0.000000e+00 2.202541e-06 ; 0.337736 -2.202541e-06 4.255375e-04 4.300925e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 505 - OE1_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.331971e-06 ; 0.339347 -2.331971e-06 1.172375e-04 2.001965e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 506 - OE1_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.553974e-06 ; 0.341928 -2.553974e-06 7.809250e-05 3.278452e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 507 - OE1_Lyso_64 NZ_Lyso_65 1 0.000000e+00 8.974365e-07 ; 0.313389 -8.974365e-07 2.833925e-04 2.705860e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 498 508 - OE1_Lyso_64 O_Lyso_65 1 0.000000e+00 5.874980e-06 ; 0.366508 -5.874980e-06 1.595000e-06 4.439318e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 498 510 - OE1_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 518 - OE1_Lyso_64 CB_Lyso_67 1 0.000000e+00 2.062950e-06 ; 0.335898 -2.062950e-06 5.232250e-04 3.003770e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 521 - OE1_Lyso_64 CG_Lyso_67 1 0.000000e+00 9.249517e-07 ; 0.314179 -9.249517e-07 1.422575e-04 1.775105e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 522 - OE1_Lyso_64 CD1_Lyso_67 1 0.000000e+00 7.949112e-07 ; 0.310237 -7.949112e-07 7.202400e-04 2.487912e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 523 - OE1_Lyso_64 CD2_Lyso_67 1 0.000000e+00 7.949112e-07 ; 0.310237 -7.949112e-07 7.202400e-04 2.487912e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 524 - OE1_Lyso_64 CE1_Lyso_67 1 0.000000e+00 9.938698e-07 ; 0.316066 -9.938698e-07 1.999200e-04 4.927427e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 525 - OE1_Lyso_64 CE2_Lyso_67 1 0.000000e+00 9.938698e-07 ; 0.316066 -9.938698e-07 1.999200e-04 4.927427e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 526 - OE1_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 529 - OE1_Lyso_64 CA_Lyso_68 1 0.000000e+00 4.741409e-06 ; 0.360019 -4.741409e-06 8.930250e-05 7.124900e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 498 531 - OE1_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.830718e-06 ; 0.332572 -1.830718e-06 8.070250e-04 1.807980e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 498 532 - OE1_Lyso_64 CG_Lyso_68 1 0.000000e+00 3.580643e-06 ; 0.351693 -3.580643e-06 6.044567e-03 1.616337e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 498 533 - OE1_Lyso_64 OD1_Lyso_68 1 1.755100e-03 4.795881e-06 ; 0.373905 1.605740e-01 1.168219e-01 5.146040e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 498 534 - OE1_Lyso_64 ND2_Lyso_68 1 3.706972e-04 1.801708e-07 ; 0.280400 1.906752e-01 1.387966e-01 3.405042e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 498 535 - OE1_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 537 - OE1_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 543 - OE1_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 546 - OE1_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 551 - OE1_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 552 - OE1_Lyso_64 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 554 - OE1_Lyso_64 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 561 - OE1_Lyso_64 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 566 - OE1_Lyso_64 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 567 - OE1_Lyso_64 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 569 - OE1_Lyso_64 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 574 - OE1_Lyso_64 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 579 - OE1_Lyso_64 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 586 - OE1_Lyso_64 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 597 - OE1_Lyso_64 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 601 - OE1_Lyso_64 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 609 - OE1_Lyso_64 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 617 - OE1_Lyso_64 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 628 - OE1_Lyso_64 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 633 - OE1_Lyso_64 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 636 - OE1_Lyso_64 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 641 - OE1_Lyso_64 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 650 - OE1_Lyso_64 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 658 - OE1_Lyso_64 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 667 - OE1_Lyso_64 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 674 - OE1_Lyso_64 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 681 - OE1_Lyso_64 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 693 - OE1_Lyso_64 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 698 - OE1_Lyso_64 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 699 - OE1_Lyso_64 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 701 - OE1_Lyso_64 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 707 - OE1_Lyso_64 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 715 - OE1_Lyso_64 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 720 - OE1_Lyso_64 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 721 - OE1_Lyso_64 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 723 - OE1_Lyso_64 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 728 - OE1_Lyso_64 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 735 - OE1_Lyso_64 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 746 - OE1_Lyso_64 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 757 - OE1_Lyso_64 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 762 - OE1_Lyso_64 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 767 - OE1_Lyso_64 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 772 - OE1_Lyso_64 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 780 - OE1_Lyso_64 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 785 - OE1_Lyso_64 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 788 - OE1_Lyso_64 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 796 - OE1_Lyso_64 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 803 - OE1_Lyso_64 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 814 - OE1_Lyso_64 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 820 - OE1_Lyso_64 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 823 - OE1_Lyso_64 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 831 - OE1_Lyso_64 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 835 - OE1_Lyso_64 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 841 - OE1_Lyso_64 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 842 - OE1_Lyso_64 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 844 - OE1_Lyso_64 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 851 - OE1_Lyso_64 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 855 - OE1_Lyso_64 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 862 - OE1_Lyso_64 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 867 - OE1_Lyso_64 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 871 - OE1_Lyso_64 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 882 - OE1_Lyso_64 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 889 - OE1_Lyso_64 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 894 - OE1_Lyso_64 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 897 - OE1_Lyso_64 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 903 - OE1_Lyso_64 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 911 - OE1_Lyso_64 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 922 - OE1_Lyso_64 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 930 - OE1_Lyso_64 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 938 - OE1_Lyso_64 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 944 - OE1_Lyso_64 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 947 - OE1_Lyso_64 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 953 - OE1_Lyso_64 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 956 - OE1_Lyso_64 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 965 - OE1_Lyso_64 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 976 - OE1_Lyso_64 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 990 - OE1_Lyso_64 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 995 - OE1_Lyso_64 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 996 - OE1_Lyso_64 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 998 - OE1_Lyso_64 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1004 - OE1_Lyso_64 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1005 - OE1_Lyso_64 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1007 - OE1_Lyso_64 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1012 - OE1_Lyso_64 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1017 - OE1_Lyso_64 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1024 - OE1_Lyso_64 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1029 - OE1_Lyso_64 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1032 - OE1_Lyso_64 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1040 - OE1_Lyso_64 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1045 - OE1_Lyso_64 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1054 - OE1_Lyso_64 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1060 - OE1_Lyso_64 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1071 - OE1_Lyso_64 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1085 - OE1_Lyso_64 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1097 - OE1_Lyso_64 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1102 - OE1_Lyso_64 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1105 - OE1_Lyso_64 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1111 - OE1_Lyso_64 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1114 - OE1_Lyso_64 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1121 - OE1_Lyso_64 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1128 - OE1_Lyso_64 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1133 - OE1_Lyso_64 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1136 - OE1_Lyso_64 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1147 - OE1_Lyso_64 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1152 - OE1_Lyso_64 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1161 - OE1_Lyso_64 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1172 - OE1_Lyso_64 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1179 - OE1_Lyso_64 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1187 - OE1_Lyso_64 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1194 - OE1_Lyso_64 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1201 - OE1_Lyso_64 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1206 - OE1_Lyso_64 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1217 - OE1_Lyso_64 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1224 - OE1_Lyso_64 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1228 - OE1_Lyso_64 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1235 - OE1_Lyso_64 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1249 - OE1_Lyso_64 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1254 - OE1_Lyso_64 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1255 - OE1_Lyso_64 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1257 - OE1_Lyso_64 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1262 - OE1_Lyso_64 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 498 1274 - OE1_Lyso_64 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1283 - OE1_Lyso_64 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 498 1284 - OE2_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 499 - OE2_Lyso_64 C_Lyso_64 1 0.000000e+00 3.624097e-07 ; 0.290581 -3.624097e-07 5.174272e-03 3.815785e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 500 - OE2_Lyso_64 O_Lyso_64 1 0.000000e+00 1.786722e-06 ; 0.331898 -1.786722e-06 1.126316e-02 1.057136e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 499 501 - OE2_Lyso_64 N_Lyso_65 1 0.000000e+00 3.478908e-07 ; 0.289592 -3.478908e-07 2.311460e-03 1.646917e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 499 502 - OE2_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.477412e-06 ; 0.326682 -1.477412e-06 2.408835e-03 1.061720e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 499 503 - OE2_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.777564e-06 ; 0.331756 -1.777564e-06 8.157100e-04 1.473345e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 504 - OE2_Lyso_64 CG_Lyso_65 1 0.000000e+00 2.202541e-06 ; 0.337736 -2.202541e-06 4.255375e-04 4.300925e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 505 - OE2_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.331971e-06 ; 0.339347 -2.331971e-06 1.172375e-04 2.001965e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 506 - OE2_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.553974e-06 ; 0.341928 -2.553974e-06 7.809250e-05 3.278452e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 507 - OE2_Lyso_64 NZ_Lyso_65 1 0.000000e+00 8.974365e-07 ; 0.313389 -8.974365e-07 2.833925e-04 2.705860e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 499 508 - OE2_Lyso_64 O_Lyso_65 1 0.000000e+00 5.874980e-06 ; 0.366508 -5.874980e-06 1.595000e-06 4.439318e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 499 510 - OE2_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 518 - OE2_Lyso_64 CB_Lyso_67 1 0.000000e+00 2.062950e-06 ; 0.335898 -2.062950e-06 5.232250e-04 3.003770e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 521 - OE2_Lyso_64 CG_Lyso_67 1 0.000000e+00 9.249517e-07 ; 0.314179 -9.249517e-07 1.422575e-04 1.775105e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 522 - OE2_Lyso_64 CD1_Lyso_67 1 0.000000e+00 7.949112e-07 ; 0.310237 -7.949112e-07 7.202400e-04 2.487912e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 523 - OE2_Lyso_64 CD2_Lyso_67 1 0.000000e+00 7.949112e-07 ; 0.310237 -7.949112e-07 7.202400e-04 2.487912e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 524 - OE2_Lyso_64 CE1_Lyso_67 1 0.000000e+00 9.938698e-07 ; 0.316066 -9.938698e-07 1.999200e-04 4.927427e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 525 - OE2_Lyso_64 CE2_Lyso_67 1 0.000000e+00 9.938698e-07 ; 0.316066 -9.938698e-07 1.999200e-04 4.927427e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 526 - OE2_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 529 - OE2_Lyso_64 CA_Lyso_68 1 0.000000e+00 4.741409e-06 ; 0.360019 -4.741409e-06 8.930250e-05 7.124900e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 499 531 - OE2_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.830718e-06 ; 0.332572 -1.830718e-06 8.070250e-04 1.807980e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 499 532 - OE2_Lyso_64 CG_Lyso_68 1 0.000000e+00 3.580643e-06 ; 0.351693 -3.580643e-06 6.044567e-03 1.616337e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 499 533 - OE2_Lyso_64 OD1_Lyso_68 1 1.755100e-03 4.795881e-06 ; 0.373905 1.605740e-01 1.168219e-01 5.146040e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 499 534 - OE2_Lyso_64 ND2_Lyso_68 1 3.706972e-04 1.801708e-07 ; 0.280400 1.906752e-01 1.387966e-01 3.405042e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 499 535 - OE2_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 537 - OE2_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 543 - OE2_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 546 - OE2_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 551 - OE2_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 552 - OE2_Lyso_64 O_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 554 - OE2_Lyso_64 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 561 - OE2_Lyso_64 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 566 - OE2_Lyso_64 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 567 - OE2_Lyso_64 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 569 - OE2_Lyso_64 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 574 - OE2_Lyso_64 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 579 - OE2_Lyso_64 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 586 - OE2_Lyso_64 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 597 - OE2_Lyso_64 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 601 - OE2_Lyso_64 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 609 - OE2_Lyso_64 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 617 - OE2_Lyso_64 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 628 - OE2_Lyso_64 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 633 - OE2_Lyso_64 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 636 - OE2_Lyso_64 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 641 - OE2_Lyso_64 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 650 - OE2_Lyso_64 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 658 - OE2_Lyso_64 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 667 - OE2_Lyso_64 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 674 - OE2_Lyso_64 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 681 - OE2_Lyso_64 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 693 - OE2_Lyso_64 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 698 - OE2_Lyso_64 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 699 - OE2_Lyso_64 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 701 - OE2_Lyso_64 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 707 - OE2_Lyso_64 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 715 - OE2_Lyso_64 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 720 - OE2_Lyso_64 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 721 - OE2_Lyso_64 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 723 - OE2_Lyso_64 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 728 - OE2_Lyso_64 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 735 - OE2_Lyso_64 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 746 - OE2_Lyso_64 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 757 - OE2_Lyso_64 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 762 - OE2_Lyso_64 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 767 - OE2_Lyso_64 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 772 - OE2_Lyso_64 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 780 - OE2_Lyso_64 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 785 - OE2_Lyso_64 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 788 - OE2_Lyso_64 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 796 - OE2_Lyso_64 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 803 - OE2_Lyso_64 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 814 - OE2_Lyso_64 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 820 - OE2_Lyso_64 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 823 - OE2_Lyso_64 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 831 - OE2_Lyso_64 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 835 - OE2_Lyso_64 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 841 - OE2_Lyso_64 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 842 - OE2_Lyso_64 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 844 - OE2_Lyso_64 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 851 - OE2_Lyso_64 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 855 - OE2_Lyso_64 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 862 - OE2_Lyso_64 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 867 - OE2_Lyso_64 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 871 - OE2_Lyso_64 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 882 - OE2_Lyso_64 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 889 - OE2_Lyso_64 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 894 - OE2_Lyso_64 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 897 - OE2_Lyso_64 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 903 - OE2_Lyso_64 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 911 - OE2_Lyso_64 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 922 - OE2_Lyso_64 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 930 - OE2_Lyso_64 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 938 - OE2_Lyso_64 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 944 - OE2_Lyso_64 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 947 - OE2_Lyso_64 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 953 - OE2_Lyso_64 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 956 - OE2_Lyso_64 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 965 - OE2_Lyso_64 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 976 - OE2_Lyso_64 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 990 - OE2_Lyso_64 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 995 - OE2_Lyso_64 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 996 - OE2_Lyso_64 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 998 - OE2_Lyso_64 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1004 - OE2_Lyso_64 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1005 - OE2_Lyso_64 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1007 - OE2_Lyso_64 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1012 - OE2_Lyso_64 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1017 - OE2_Lyso_64 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1024 - OE2_Lyso_64 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1029 - OE2_Lyso_64 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1032 - OE2_Lyso_64 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1040 - OE2_Lyso_64 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1045 - OE2_Lyso_64 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1054 - OE2_Lyso_64 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1060 - OE2_Lyso_64 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1071 - OE2_Lyso_64 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1085 - OE2_Lyso_64 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1097 - OE2_Lyso_64 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1102 - OE2_Lyso_64 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1105 - OE2_Lyso_64 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1111 - OE2_Lyso_64 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1114 - OE2_Lyso_64 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1121 - OE2_Lyso_64 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1128 - OE2_Lyso_64 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1133 - OE2_Lyso_64 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1136 - OE2_Lyso_64 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1147 - OE2_Lyso_64 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1152 - OE2_Lyso_64 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1161 - OE2_Lyso_64 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1172 - OE2_Lyso_64 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1179 - OE2_Lyso_64 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1187 - OE2_Lyso_64 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1194 - OE2_Lyso_64 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1201 - OE2_Lyso_64 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1206 - OE2_Lyso_64 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1217 - OE2_Lyso_64 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1224 - OE2_Lyso_64 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1228 - OE2_Lyso_64 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1235 - OE2_Lyso_64 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1249 - OE2_Lyso_64 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1254 - OE2_Lyso_64 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1255 - OE2_Lyso_64 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1257 - OE2_Lyso_64 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1262 - OE2_Lyso_64 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 499 1274 - OE2_Lyso_64 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1283 - OE2_Lyso_64 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 499 1284 - C_Lyso_64 CG_Lyso_65 1 0.000000e+00 6.181183e-05 ; 0.445919 -6.181183e-05 9.997826e-01 9.998329e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 505 - C_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.684095e-05 ; 0.415974 -2.684095e-05 9.890373e-02 4.249435e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 506 - C_Lyso_64 CE_Lyso_65 1 0.000000e+00 3.476036e-06 ; 0.350825 -3.476036e-06 4.023392e-03 7.701661e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 507 - C_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.757610e-06 ; 0.331444 -1.757610e-06 2.977550e-04 1.289423e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 500 508 - C_Lyso_64 O_Lyso_65 1 0.000000e+00 4.102490e-06 ; 0.355703 -4.102490e-06 9.999734e-01 9.066626e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 500 510 - C_Lyso_64 N_Lyso_66 1 0.000000e+00 1.037488e-06 ; 0.317199 -1.037488e-06 9.999994e-01 9.397227e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 500 511 - C_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.969231e-06 ; 0.354725 -3.969231e-06 1.000000e+00 7.370514e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 500 512 - C_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.337393e-05 ; 0.392514 -1.337393e-05 5.414268e-01 1.683357e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 513 - C_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.231850e-05 ; 0.389834 -1.231850e-05 1.518812e-03 2.223573e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 500 514 - C_Lyso_64 C_Lyso_66 1 2.972316e-03 1.223986e-05 ; 0.400357 1.804486e-01 9.964874e-01 2.982493e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 517 - C_Lyso_64 N_Lyso_67 1 1.784264e-03 2.499059e-06 ; 0.334492 3.184797e-01 9.999994e-01 2.043767e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 500 519 - C_Lyso_64 CA_Lyso_67 1 4.316416e-03 1.582342e-05 ; 0.392672 2.943650e-01 1.000000e+00 3.266487e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 500 520 - C_Lyso_64 CB_Lyso_67 1 2.737506e-03 6.817338e-06 ; 0.368166 2.748117e-01 9.999920e-01 4.777552e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 521 - C_Lyso_64 CG_Lyso_67 1 4.124567e-03 2.769793e-05 ; 0.434355 1.535498e-01 2.663326e-02 1.925075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 522 - C_Lyso_64 CD1_Lyso_67 1 3.102324e-03 1.718997e-05 ; 0.420660 1.399714e-01 2.045285e-02 1.057948e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 523 - C_Lyso_64 CD2_Lyso_67 1 3.102324e-03 1.718997e-05 ; 0.420660 1.399714e-01 2.045285e-02 1.057948e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 524 - C_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.111122e-06 ; 0.355765 -4.111122e-06 7.182500e-05 3.369615e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 525 - C_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.111122e-06 ; 0.355765 -4.111122e-06 7.182500e-05 3.369615e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 526 - C_Lyso_64 C_Lyso_67 1 7.418571e-03 4.103008e-05 ; 0.420530 3.353344e-01 9.132700e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 528 - C_Lyso_64 N_Lyso_68 1 2.893638e-03 6.158050e-06 ; 0.358646 3.399266e-01 9.985741e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 500 530 - C_Lyso_64 CA_Lyso_68 1 1.026739e-02 7.754595e-05 ; 0.442945 3.398607e-01 9.972957e-01 5.018300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 500 531 - C_Lyso_64 CB_Lyso_68 1 5.969334e-03 2.621956e-05 ; 0.404685 3.397555e-01 9.952563e-01 9.518250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 500 532 - C_Lyso_64 CG_Lyso_68 1 4.184666e-03 1.322086e-05 ; 0.383060 3.311325e-01 8.416161e-01 2.502625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 500 533 - C_Lyso_64 OD1_Lyso_68 1 2.212934e-03 5.075860e-06 ; 0.363153 2.411943e-01 1.464145e-01 3.798875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 500 534 - C_Lyso_64 ND2_Lyso_68 1 2.276669e-03 3.907674e-06 ; 0.346021 3.316052e-01 8.493877e-01 2.501525e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 500 535 - O_Lyso_64 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 501 - O_Lyso_64 CB_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999967e-01 9.999577e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 504 - O_Lyso_64 CG_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.638392e-02 6.534065e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 505 - O_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.918437e-03 1.536508e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 506 - O_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.875332e-06 ; 0.333240 -1.875332e-06 5.092225e-04 3.638201e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 507 - O_Lyso_64 C_Lyso_65 1 0.000000e+00 4.472282e-07 ; 0.295718 -4.472282e-07 1.000000e+00 9.832645e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 509 - O_Lyso_64 O_Lyso_65 1 0.000000e+00 2.141011e-06 ; 0.336939 -2.141011e-06 1.000000e+00 8.757580e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 501 510 - O_Lyso_64 N_Lyso_66 1 0.000000e+00 1.698740e-06 ; 0.330504 -1.698740e-06 9.998904e-01 6.022794e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 501 511 - O_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.818941e-06 ; 0.353586 -3.818941e-06 9.993702e-01 4.580788e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 501 512 - O_Lyso_64 CB_Lyso_66 1 0.000000e+00 2.087633e-06 ; 0.336231 -2.087633e-06 1.356407e-03 1.623123e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 513 - O_Lyso_64 C_Lyso_66 1 1.528031e-03 2.889858e-06 ; 0.351661 2.019890e-01 9.660790e-01 1.902003e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 517 - O_Lyso_64 O_Lyso_66 1 2.232197e-03 1.253550e-05 ; 0.421601 9.937187e-02 5.991657e-01 8.676594e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 501 518 - O_Lyso_64 N_Lyso_67 1 6.090045e-04 3.002760e-07 ; 0.281071 3.087880e-01 9.999018e-01 2.467380e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 501 519 - O_Lyso_64 CA_Lyso_67 1 1.194402e-03 1.302340e-06 ; 0.320821 2.738525e-01 9.999887e-01 4.867490e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 501 520 - O_Lyso_64 CB_Lyso_67 1 9.300987e-04 8.406368e-07 ; 0.310942 2.572703e-01 1.000000e+00 6.719647e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 521 - O_Lyso_64 CG_Lyso_67 1 3.614939e-03 1.219980e-05 ; 0.387295 2.677868e-01 2.455604e-01 7.185650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 522 - O_Lyso_64 CD1_Lyso_67 1 1.671994e-03 4.086582e-06 ; 0.367018 1.710208e-01 1.277652e-01 4.593437e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 523 - O_Lyso_64 CD2_Lyso_67 1 1.671994e-03 4.086582e-06 ; 0.367018 1.710208e-01 1.277652e-01 4.593437e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 524 - O_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.512143e-06 ; 0.341458 -2.512143e-06 8.510750e-05 5.968017e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 525 - O_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.512143e-06 ; 0.341458 -2.512143e-06 8.510750e-05 5.968017e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 526 - O_Lyso_64 CZ_Lyso_67 1 0.000000e+00 2.439258e-06 ; 0.340621 -2.439258e-06 2.575000e-07 5.724932e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 527 - O_Lyso_64 C_Lyso_67 1 1.604276e-03 1.892528e-06 ; 0.325058 3.399820e-01 9.996491e-01 2.247425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 528 - O_Lyso_64 O_Lyso_67 1 6.616939e-03 4.165228e-05 ; 0.429698 2.627940e-01 7.638027e-01 4.609775e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 501 529 - O_Lyso_64 N_Lyso_68 1 3.326724e-04 8.137611e-08 ; 0.250081 3.399982e-01 9.999646e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 501 530 - O_Lyso_64 CA_Lyso_68 1 1.897867e-03 2.648502e-06 ; 0.334289 3.399940e-01 9.998841e-01 2.955800e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 501 531 - O_Lyso_64 CB_Lyso_68 1 1.048284e-03 8.080554e-07 ; 0.302803 3.399830e-01 9.996686e-01 7.813150e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 501 532 - O_Lyso_64 CG_Lyso_68 1 7.593413e-04 4.309356e-07 ; 0.287737 3.345043e-01 8.986455e-01 5.712850e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 533 - O_Lyso_64 OD1_Lyso_68 1 8.819827e-04 6.161587e-07 ; 0.297878 3.156222e-01 8.545139e-01 1.846217e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 501 534 - O_Lyso_64 ND2_Lyso_68 1 4.077922e-04 1.249330e-07 ; 0.259641 3.327674e-01 8.688011e-01 4.879700e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 501 535 - O_Lyso_64 C_Lyso_68 1 0.000000e+00 9.078154e-07 ; 0.313689 -9.078154e-07 7.045100e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 501 536 - O_Lyso_64 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 537 - O_Lyso_64 N_Lyso_69 1 0.000000e+00 7.540991e-07 ; 0.308877 -7.540991e-07 3.079500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 501 538 - O_Lyso_64 OE1_Lyso_69 1 0.000000e+00 4.762570e-06 ; 0.360153 -4.762570e-06 2.765250e-05 3.873100e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 501 543 - O_Lyso_64 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 546 - O_Lyso_64 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 551 - O_Lyso_64 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 552 - O_Lyso_64 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 554 - O_Lyso_64 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 561 - O_Lyso_64 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 566 - O_Lyso_64 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 567 - O_Lyso_64 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 569 - O_Lyso_64 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 574 - O_Lyso_64 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 579 - O_Lyso_64 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 586 - O_Lyso_64 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 597 - O_Lyso_64 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 601 - O_Lyso_64 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 609 - O_Lyso_64 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 617 - O_Lyso_64 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 628 - O_Lyso_64 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 633 - O_Lyso_64 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 636 - O_Lyso_64 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 641 - O_Lyso_64 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 650 - O_Lyso_64 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 658 - O_Lyso_64 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 667 - O_Lyso_64 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 674 - O_Lyso_64 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 681 - O_Lyso_64 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 693 - O_Lyso_64 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 698 - O_Lyso_64 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 699 - O_Lyso_64 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 701 - O_Lyso_64 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 707 - O_Lyso_64 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 715 - O_Lyso_64 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 720 - O_Lyso_64 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 721 - O_Lyso_64 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 723 - O_Lyso_64 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 728 - O_Lyso_64 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 735 - O_Lyso_64 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 746 - O_Lyso_64 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 757 - O_Lyso_64 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 762 - O_Lyso_64 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 767 - O_Lyso_64 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 772 - O_Lyso_64 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 780 - O_Lyso_64 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 785 - O_Lyso_64 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 788 - O_Lyso_64 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 796 - O_Lyso_64 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 803 - O_Lyso_64 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 814 - O_Lyso_64 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 820 - O_Lyso_64 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 823 - O_Lyso_64 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 831 - O_Lyso_64 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 835 - O_Lyso_64 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 841 - O_Lyso_64 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 842 - O_Lyso_64 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 844 - O_Lyso_64 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 851 - O_Lyso_64 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 855 - O_Lyso_64 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 862 - O_Lyso_64 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 867 - O_Lyso_64 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 871 - O_Lyso_64 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 882 - O_Lyso_64 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 889 - O_Lyso_64 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 894 - O_Lyso_64 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 897 - O_Lyso_64 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 903 - O_Lyso_64 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 911 - O_Lyso_64 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 922 - O_Lyso_64 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 930 - O_Lyso_64 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 938 - O_Lyso_64 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 944 - O_Lyso_64 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 947 - O_Lyso_64 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 953 - O_Lyso_64 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 956 - O_Lyso_64 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 965 - O_Lyso_64 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 976 - O_Lyso_64 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 990 - O_Lyso_64 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 995 - O_Lyso_64 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 996 - O_Lyso_64 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 998 - O_Lyso_64 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1004 - O_Lyso_64 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1005 - O_Lyso_64 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1007 - O_Lyso_64 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1012 - O_Lyso_64 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1017 - O_Lyso_64 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1024 - O_Lyso_64 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1029 - O_Lyso_64 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1032 - O_Lyso_64 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1040 - O_Lyso_64 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1045 - O_Lyso_64 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1054 - O_Lyso_64 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1060 - O_Lyso_64 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1071 - O_Lyso_64 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1085 - O_Lyso_64 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1097 - O_Lyso_64 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1102 - O_Lyso_64 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1105 - O_Lyso_64 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1111 - O_Lyso_64 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1114 - O_Lyso_64 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1121 - O_Lyso_64 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1128 - O_Lyso_64 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1133 - O_Lyso_64 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1136 - O_Lyso_64 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1147 - O_Lyso_64 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1152 - O_Lyso_64 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1161 - O_Lyso_64 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1172 - O_Lyso_64 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1179 - O_Lyso_64 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1187 - O_Lyso_64 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1194 - O_Lyso_64 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1201 - O_Lyso_64 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1206 - O_Lyso_64 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1217 - O_Lyso_64 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1224 - O_Lyso_64 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1228 - O_Lyso_64 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1235 - O_Lyso_64 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1249 - O_Lyso_64 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1254 - O_Lyso_64 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1255 - O_Lyso_64 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1257 - O_Lyso_64 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1262 - O_Lyso_64 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 501 1274 - O_Lyso_64 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1283 - O_Lyso_64 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 501 1284 - N_Lyso_65 CD_Lyso_65 1 0.000000e+00 9.002228e-06 ; 0.379777 -9.002228e-06 9.255209e-01 9.535703e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 502 506 - N_Lyso_65 CE_Lyso_65 1 0.000000e+00 1.107467e-05 ; 0.386391 -1.107467e-05 7.623656e-02 2.831367e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 502 507 - N_Lyso_65 NZ_Lyso_65 1 0.000000e+00 1.188703e-06 ; 0.320816 -1.188703e-06 1.201080e-03 3.505969e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 502 508 - N_Lyso_65 CA_Lyso_66 1 0.000000e+00 4.091972e-06 ; 0.355627 -4.091972e-06 9.999950e-01 9.998895e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 502 512 - N_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.524582e-06 ; 0.364635 -5.524582e-06 5.201673e-01 2.055787e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 502 513 - N_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.747368e-05 ; 0.436219 -4.747368e-05 6.589204e-02 1.900229e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 502 514 - N_Lyso_65 CD1_Lyso_66 1 0.000000e+00 3.916443e-06 ; 0.354330 -3.916443e-06 4.457500e-06 1.447252e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 502 515 - N_Lyso_65 C_Lyso_66 1 2.368672e-03 1.152265e-05 ; 0.411631 1.217299e-01 5.030032e-01 4.715836e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 502 517 - N_Lyso_65 N_Lyso_67 1 3.384861e-03 1.032456e-05 ; 0.380822 2.774279e-01 8.235396e-01 3.739382e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 502 519 - N_Lyso_65 CA_Lyso_67 1 1.240918e-02 1.238123e-04 ; 0.463985 3.109297e-01 8.073019e-01 1.910857e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 502 520 - N_Lyso_65 CB_Lyso_67 1 7.012061e-03 5.425988e-05 ; 0.444739 2.265440e-01 1.438854e-01 1.757307e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 502 521 - N_Lyso_65 N_Lyso_68 1 2.265844e-03 8.936012e-06 ; 0.397483 1.436336e-01 2.196250e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 502 530 - N_Lyso_65 CA_Lyso_68 1 1.064975e-02 1.229217e-04 ; 0.475388 2.306694e-01 1.193166e-01 2.498800e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 502 531 - N_Lyso_65 CB_Lyso_68 1 8.103525e-03 5.406740e-05 ; 0.433887 3.036355e-01 4.930610e-01 5.012425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 502 532 - N_Lyso_65 CG_Lyso_68 1 3.628355e-03 1.536260e-05 ; 0.402216 2.142372e-01 8.668230e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 502 533 - N_Lyso_65 ND2_Lyso_68 1 3.547211e-03 1.069913e-05 ; 0.380111 2.940123e-01 4.089148e-01 9.666250e-05 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 502 535 - CA_Lyso_65 CE_Lyso_65 1 0.000000e+00 2.228380e-05 ; 0.409574 -2.228380e-05 1.000000e+00 9.999910e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 507 - CA_Lyso_65 NZ_Lyso_65 1 0.000000e+00 3.050022e-05 ; 0.420428 -3.050022e-05 3.597521e-01 6.121003e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 503 508 - CA_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.147235e-05 ; 0.439168 -5.147235e-05 9.999966e-01 9.999937e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 513 - CA_Lyso_65 CG_Lyso_66 1 0.000000e+00 1.224662e-04 ; 0.472065 -1.224662e-04 9.925153e-01 9.962373e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 503 514 - CA_Lyso_65 CD1_Lyso_66 1 0.000000e+00 4.988535e-05 ; 0.438024 -4.988535e-05 3.736711e-02 2.106563e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 503 515 - CA_Lyso_65 CD2_Lyso_66 1 0.000000e+00 8.377901e-05 ; 0.457363 -8.377901e-05 4.481538e-01 4.966959e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 503 516 - CA_Lyso_65 C_Lyso_66 1 0.000000e+00 9.242214e-06 ; 0.380611 -9.242214e-06 9.999977e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 503 517 - CA_Lyso_65 O_Lyso_66 1 0.000000e+00 3.991322e-05 ; 0.429958 -3.991322e-05 1.713786e-01 7.377536e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 503 518 - CA_Lyso_65 N_Lyso_67 1 0.000000e+00 3.294295e-06 ; 0.349258 -3.294295e-06 9.999891e-01 4.387693e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 503 519 - CA_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.065673e-05 ; 0.406994 -2.065673e-05 9.999912e-01 4.167621e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 503 520 - CA_Lyso_65 CB_Lyso_67 1 8.473724e-03 1.654759e-04 ; 0.518932 1.084810e-01 8.903483e-01 1.080029e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 521 - CA_Lyso_65 C_Lyso_67 1 1.003651e-02 1.323350e-04 ; 0.486051 1.902965e-01 7.366163e-01 1.820467e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 503 528 - CA_Lyso_65 N_Lyso_68 1 5.549705e-03 2.622093e-05 ; 0.409634 2.936512e-01 9.990623e-01 3.309037e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 503 530 - CA_Lyso_65 CA_Lyso_68 1 8.487357e-03 8.219446e-05 ; 0.461684 2.191000e-01 9.999942e-01 1.411540e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 503 531 - CA_Lyso_65 CB_Lyso_68 1 3.663218e-03 1.533643e-05 ; 0.401461 2.187465e-01 9.998870e-01 1.421125e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 532 - CA_Lyso_65 CG_Lyso_68 1 6.311705e-03 3.545810e-05 ; 0.421627 2.808781e-01 8.622908e-01 3.661270e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 503 533 - CA_Lyso_65 OD1_Lyso_68 1 5.760919e-04 6.485609e-07 ; 0.322535 1.279301e-01 5.088069e-02 4.228440e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 503 534 - CA_Lyso_65 ND2_Lyso_68 1 2.088788e-03 4.225427e-06 ; 0.355628 2.581418e-01 8.728208e-01 5.766495e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 503 535 - CA_Lyso_65 C_Lyso_68 1 1.492045e-02 2.167102e-04 ; 0.493950 2.568176e-01 1.983912e-01 1.001777e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 503 536 - CA_Lyso_65 N_Lyso_69 1 1.201470e-02 1.221494e-04 ; 0.465439 2.954434e-01 4.204538e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 503 538 - CA_Lyso_65 CA_Lyso_69 1 3.666543e-02 1.138073e-03 ; 0.560599 2.953135e-01 4.193931e-01 6.333025e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 503 539 - CA_Lyso_65 CB_Lyso_69 1 2.376965e-02 4.992726e-04 ; 0.525274 2.829098e-01 3.295127e-01 5.002350e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 540 - CA_Lyso_65 CG_Lyso_69 1 1.966574e-02 3.182750e-04 ; 0.502939 3.037793e-01 4.944419e-01 1.012292e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 503 541 - CA_Lyso_65 CD_Lyso_69 1 1.198112e-02 1.477220e-04 ; 0.480645 2.429349e-01 1.514547e-01 5.899550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 503 542 - CA_Lyso_65 OE1_Lyso_69 1 3.504833e-03 1.908852e-05 ; 0.419454 1.608801e-01 3.071345e-02 6.258675e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 503 543 - CA_Lyso_65 NE2_Lyso_69 1 5.400370e-03 2.726649e-05 ; 0.414191 2.673978e-01 2.437095e-01 1.173562e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 503 544 - CB_Lyso_65 NZ_Lyso_65 1 0.000000e+00 3.179176e-05 ; 0.421884 -3.179176e-05 9.996727e-01 9.993859e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 504 508 - CB_Lyso_65 CA_Lyso_66 1 0.000000e+00 2.965459e-05 ; 0.419444 -2.965459e-05 1.000000e+00 9.999836e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 504 512 - CB_Lyso_65 CB_Lyso_66 1 0.000000e+00 1.857473e-05 ; 0.403407 -1.857473e-05 9.185840e-01 5.091480e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 504 513 - CB_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.181108e-05 ; 0.431626 -4.181108e-05 7.667801e-01 2.699013e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 504 514 - CB_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.447001e-05 ; 0.395099 -1.447001e-05 3.488422e-02 2.491776e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 504 515 - CB_Lyso_65 CD2_Lyso_66 1 0.000000e+00 3.963533e-05 ; 0.429708 -3.963533e-05 1.733298e-01 5.680081e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 504 516 - CB_Lyso_65 C_Lyso_66 1 0.000000e+00 9.544626e-05 ; 0.462360 -9.544626e-05 2.770248e-02 5.996689e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 504 517 - CB_Lyso_65 N_Lyso_68 1 0.000000e+00 8.080847e-06 ; 0.376376 -8.080847e-06 1.482500e-06 4.087532e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 504 530 - CB_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.159378e-04 ; 0.469914 -1.159378e-04 2.213333e-02 1.832720e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 504 531 - CB_Lyso_65 CB_Lyso_68 1 8.080524e-03 1.100146e-04 ; 0.488654 1.483777e-01 2.754037e-01 1.537859e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 504 532 - CB_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.257534e-05 ; 0.390505 -1.257534e-05 1.549149e-02 8.359262e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 504 533 - CB_Lyso_65 OD1_Lyso_68 1 0.000000e+00 4.322733e-06 ; 0.357256 -4.322733e-06 4.504685e-03 5.878172e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 504 534 - CB_Lyso_65 ND2_Lyso_68 1 2.058134e-03 9.353438e-06 ; 0.406989 1.132181e-01 8.173179e-02 9.041940e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 504 535 - CB_Lyso_65 CB_Lyso_69 1 0.000000e+00 2.206754e-05 ; 0.409241 -2.206754e-05 7.868750e-05 4.685750e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 504 540 - CB_Lyso_65 CG_Lyso_69 1 1.108524e-02 1.658200e-04 ; 0.496381 1.852651e-01 4.934695e-02 1.274592e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 504 541 - CB_Lyso_65 CD_Lyso_69 1 5.710867e-03 5.077044e-05 ; 0.455147 1.605954e-01 3.054388e-02 9.202550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 504 542 - CB_Lyso_65 OE1_Lyso_69 1 1.807771e-03 6.200784e-06 ; 0.388345 1.317590e-01 1.743412e-02 9.246450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 504 543 - CB_Lyso_65 NE2_Lyso_69 1 4.287319e-03 1.931062e-05 ; 0.406383 2.379663e-01 2.195722e-01 2.147567e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 504 544 - CG_Lyso_65 O_Lyso_65 1 0.000000e+00 3.559540e-06 ; 0.351520 -3.559540e-06 9.975900e-01 9.663226e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 505 510 - CG_Lyso_65 N_Lyso_66 1 0.000000e+00 8.755147e-06 ; 0.378898 -8.755147e-06 9.996296e-01 9.913237e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 505 511 - CG_Lyso_65 CA_Lyso_66 1 0.000000e+00 4.331722e-05 ; 0.432901 -4.331722e-05 8.951882e-01 8.008756e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 505 512 - CG_Lyso_65 CB_Lyso_66 1 0.000000e+00 4.605378e-05 ; 0.435116 -4.605378e-05 1.132385e-01 1.472623e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 505 513 - CG_Lyso_65 CG_Lyso_66 1 4.138655e-03 5.860513e-05 ; 0.491865 7.306724e-02 4.004377e-01 9.671203e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 505 514 - CG_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.706890e-05 ; 0.400575 -1.706890e-05 2.818464e-02 1.597720e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 505 515 - CG_Lyso_65 CD2_Lyso_66 1 2.955482e-03 2.590837e-05 ; 0.454083 8.428622e-02 1.499185e-01 2.911094e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 505 516 - CG_Lyso_65 C_Lyso_66 1 0.000000e+00 9.991083e-06 ; 0.383090 -9.991083e-06 3.298000e-05 2.440559e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 505 517 - CG_Lyso_65 CA_Lyso_68 1 0.000000e+00 9.439856e-05 ; 0.461935 -9.439856e-05 9.697350e-03 1.076192e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 505 531 - CG_Lyso_65 CB_Lyso_68 1 6.955395e-03 8.952759e-05 ; 0.484105 1.350911e-01 1.473047e-01 1.065048e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 505 532 - CG_Lyso_65 CG_Lyso_68 1 0.000000e+00 6.521583e-05 ; 0.447915 -6.521583e-05 1.233656e-02 5.021775e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 505 533 - CG_Lyso_65 OD1_Lyso_68 1 0.000000e+00 7.125282e-07 ; 0.307421 -7.125282e-07 4.292367e-03 6.066310e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 505 534 - CG_Lyso_65 ND2_Lyso_68 1 1.220327e-03 3.523138e-06 ; 0.377348 1.056727e-01 6.058124e-02 7.761222e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 505 535 - CG_Lyso_65 N_Lyso_69 1 0.000000e+00 9.471445e-06 ; 0.381389 -9.471445e-06 4.000000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 505 538 - CG_Lyso_65 CB_Lyso_69 1 1.036793e-02 1.537271e-04 ; 0.495652 1.748129e-01 4.027088e-02 2.878625e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 505 540 - CG_Lyso_65 CG_Lyso_69 1 8.964845e-03 7.164568e-05 ; 0.447138 2.804372e-01 3.140441e-01 1.000810e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 505 541 - CG_Lyso_65 CD_Lyso_69 1 4.201197e-03 1.683963e-05 ; 0.398560 2.620315e-01 2.447309e-01 1.499087e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 505 542 - CG_Lyso_65 OE1_Lyso_69 1 9.574308e-04 1.133812e-06 ; 0.325266 2.021220e-01 6.848839e-02 1.023117e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 505 543 - CG_Lyso_65 NE2_Lyso_69 1 1.295445e-03 1.756117e-06 ; 0.332677 2.389045e-01 2.756199e-01 2.647017e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 505 544 - CD_Lyso_65 C_Lyso_65 1 0.000000e+00 1.896746e-06 ; 0.333555 -1.896746e-06 9.984991e-01 9.952248e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 506 509 - CD_Lyso_65 O_Lyso_65 1 0.000000e+00 8.981508e-07 ; 0.313410 -8.981508e-07 4.306757e-01 2.606022e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 506 510 - CD_Lyso_65 N_Lyso_66 1 0.000000e+00 5.776394e-06 ; 0.365992 -5.776394e-06 3.838614e-01 3.130615e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 506 511 - CD_Lyso_65 CA_Lyso_66 1 0.000000e+00 2.242034e-05 ; 0.409783 -2.242034e-05 2.882388e-01 2.600152e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 506 512 - CD_Lyso_65 CB_Lyso_66 1 0.000000e+00 2.288770e-05 ; 0.410488 -2.288770e-05 1.617037e-02 2.453253e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 506 513 - CD_Lyso_65 CG_Lyso_66 1 0.000000e+00 2.158431e-05 ; 0.408487 -2.158431e-05 9.252252e-02 3.955803e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 506 514 - CD_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.204730e-05 ; 0.389112 -1.204730e-05 1.756726e-02 9.368027e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 506 515 - CD_Lyso_65 CD2_Lyso_66 1 1.620495e-03 8.137953e-06 ; 0.413820 8.067151e-02 4.649797e-02 9.686375e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 506 516 - CD_Lyso_65 C_Lyso_66 1 0.000000e+00 5.682676e-06 ; 0.365493 -5.682676e-06 2.124250e-04 4.193265e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 506 517 - CD_Lyso_65 CA_Lyso_68 1 0.000000e+00 6.952159e-05 ; 0.450308 -6.952159e-05 3.640710e-02 9.760087e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 506 531 - CD_Lyso_65 CB_Lyso_68 1 3.889409e-03 2.888251e-05 ; 0.441698 1.309400e-01 1.232075e-01 9.657087e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 506 532 - CD_Lyso_65 CG_Lyso_68 1 0.000000e+00 5.930095e-06 ; 0.366794 -5.930095e-06 1.754232e-02 7.394115e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 506 533 - CD_Lyso_65 OD1_Lyso_68 1 0.000000e+00 1.964593e-06 ; 0.334533 -1.964593e-06 4.941577e-03 7.532167e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 506 534 - CD_Lyso_65 ND2_Lyso_68 1 0.000000e+00 4.843488e-06 ; 0.360659 -4.843488e-06 3.361897e-02 1.058340e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 506 535 - CD_Lyso_65 C_Lyso_68 1 0.000000e+00 8.391420e-06 ; 0.377560 -8.391420e-06 2.625500e-04 2.248527e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 506 536 - CD_Lyso_65 N_Lyso_69 1 0.000000e+00 3.689596e-06 ; 0.352572 -3.689596e-06 1.312612e-03 3.617500e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 506 538 - CD_Lyso_65 CA_Lyso_69 1 0.000000e+00 5.977565e-04 ; 0.538737 -5.977565e-04 1.257131e-02 3.273377e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 506 539 - CD_Lyso_65 CB_Lyso_69 1 6.049005e-03 7.115386e-05 ; 0.476891 1.285611e-01 2.837115e-02 2.329035e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 506 540 - CD_Lyso_65 CG_Lyso_69 1 5.263574e-03 3.000173e-05 ; 0.422647 2.308634e-01 1.391151e-01 1.562167e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 506 541 - CD_Lyso_65 CD_Lyso_69 1 3.318561e-03 1.324371e-05 ; 0.398269 2.078882e-01 1.434793e-01 2.518657e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 506 542 - CD_Lyso_65 OE1_Lyso_69 1 8.193581e-04 1.009702e-06 ; 0.327431 1.662241e-01 4.679092e-02 1.846695e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 506 543 - CD_Lyso_65 NE2_Lyso_69 1 1.433888e-03 2.589841e-06 ; 0.348974 1.984711e-01 2.415988e-01 5.093332e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 506 544 - CE_Lyso_65 C_Lyso_65 1 0.000000e+00 2.163405e-06 ; 0.337232 -2.163405e-06 3.880061e-01 3.442461e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 507 509 - CE_Lyso_65 O_Lyso_65 1 0.000000e+00 3.231668e-07 ; 0.287819 -3.231668e-07 1.390408e-01 5.338300e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 507 510 - CE_Lyso_65 N_Lyso_66 1 0.000000e+00 3.964585e-06 ; 0.354691 -3.964585e-06 1.821407e-02 6.103012e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 507 511 - CE_Lyso_65 CA_Lyso_66 1 0.000000e+00 3.887340e-05 ; 0.429014 -3.887340e-05 3.523140e-02 8.208631e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 507 512 - CE_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.715099e-06 ; 0.365667 -5.715099e-06 2.337130e-03 1.189710e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 507 513 - CE_Lyso_65 CG_Lyso_66 1 0.000000e+00 1.002772e-04 ; 0.464266 -1.002772e-04 2.877246e-02 2.151465e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 507 514 - CE_Lyso_65 CD1_Lyso_66 1 0.000000e+00 6.719777e-06 ; 0.370635 -6.719777e-06 9.047922e-03 7.779237e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 507 515 - CE_Lyso_65 CD2_Lyso_66 1 0.000000e+00 5.039032e-06 ; 0.361850 -5.039032e-06 2.628820e-02 9.212350e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 507 516 - CE_Lyso_65 C_Lyso_66 1 0.000000e+00 6.255870e-06 ; 0.368432 -6.255870e-06 5.747000e-05 2.205500e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 507 517 - CE_Lyso_65 N_Lyso_68 1 0.000000e+00 5.342825e-06 ; 0.363620 -5.342825e-06 6.711750e-05 1.173370e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 507 530 - CE_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.408865e-05 ; 0.394220 -1.408865e-05 4.291305e-03 8.741100e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 507 531 - CE_Lyso_65 CB_Lyso_68 1 0.000000e+00 8.656768e-06 ; 0.378541 -8.656768e-06 2.876496e-02 8.688465e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 507 532 - CE_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.882846e-06 ; 0.333351 -1.882846e-06 4.494877e-03 7.922065e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 507 533 - CE_Lyso_65 OD1_Lyso_68 1 0.000000e+00 3.207177e-06 ; 0.348479 -3.207177e-06 3.403562e-03 7.449807e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 507 534 - CE_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.171215e-05 ; 0.388198 -1.171215e-05 1.483841e-02 1.328538e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 507 535 - CE_Lyso_65 C_Lyso_68 1 0.000000e+00 6.944792e-06 ; 0.371654 -6.944792e-06 1.010627e-03 1.912020e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 507 536 - CE_Lyso_65 CA_Lyso_69 1 5.027431e-03 8.415858e-05 ; 0.505777 7.508167e-02 1.520381e-02 3.530905e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 507 539 - CE_Lyso_65 CB_Lyso_69 1 4.858266e-03 4.039660e-05 ; 0.450102 1.460689e-01 3.639457e-02 2.125600e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 507 540 - CE_Lyso_65 CG_Lyso_69 1 2.846402e-03 9.693154e-06 ; 0.387878 2.089620e-01 1.586155e-01 2.726822e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 507 541 - CE_Lyso_65 CD_Lyso_69 1 1.801592e-03 3.850460e-06 ; 0.358902 2.107368e-01 1.826447e-01 3.033402e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 507 542 - CE_Lyso_65 OE1_Lyso_69 1 6.380879e-04 5.475548e-07 ; 0.308265 1.858974e-01 8.771574e-02 2.361400e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 507 543 - CE_Lyso_65 NE2_Lyso_69 1 9.118391e-04 1.027615e-06 ; 0.322591 2.022767e-01 2.460841e-01 4.817840e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 507 544 - NZ_Lyso_65 C_Lyso_65 1 0.000000e+00 5.828518e-06 ; 0.366266 -5.828518e-06 1.136094e-02 2.921400e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 508 509 - NZ_Lyso_65 O_Lyso_65 1 0.000000e+00 3.057866e-07 ; 0.286496 -3.057866e-07 1.061266e-02 1.488926e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 508 510 - NZ_Lyso_65 N_Lyso_66 1 0.000000e+00 9.579705e-07 ; 0.315098 -9.579705e-07 3.712100e-04 1.129383e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 508 511 - NZ_Lyso_65 CA_Lyso_66 1 0.000000e+00 5.391943e-06 ; 0.363897 -5.391943e-06 3.705465e-03 2.549747e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 508 512 - NZ_Lyso_65 CB_Lyso_66 1 0.000000e+00 8.065498e-06 ; 0.376316 -8.065498e-06 6.492250e-05 6.076775e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 508 513 - NZ_Lyso_65 CG_Lyso_66 1 0.000000e+00 1.535336e-05 ; 0.397055 -1.535336e-05 4.174130e-03 9.848012e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 508 514 - NZ_Lyso_65 CD1_Lyso_66 1 0.000000e+00 5.473617e-06 ; 0.364353 -5.473617e-06 1.680285e-03 4.798077e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 508 515 - NZ_Lyso_65 CD2_Lyso_66 1 0.000000e+00 2.732067e-06 ; 0.343854 -2.732067e-06 8.955427e-03 5.961930e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 508 516 - NZ_Lyso_65 CA_Lyso_68 1 0.000000e+00 9.228545e-06 ; 0.380564 -9.228545e-06 1.548080e-03 5.314282e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 508 531 - NZ_Lyso_65 CB_Lyso_68 1 0.000000e+00 1.866336e-05 ; 0.403567 -1.866336e-05 1.092510e-02 4.915635e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 508 532 - NZ_Lyso_65 CG_Lyso_68 1 0.000000e+00 2.807128e-06 ; 0.344632 -2.807128e-06 2.775000e-03 4.733182e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 508 533 - NZ_Lyso_65 OD1_Lyso_68 1 0.000000e+00 8.899903e-07 ; 0.313171 -8.899903e-07 2.851452e-03 4.736055e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 508 534 - NZ_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.581226e-06 ; 0.328536 -1.581226e-06 8.792865e-03 1.049760e-02 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 508 535 - NZ_Lyso_65 C_Lyso_68 1 0.000000e+00 3.172109e-06 ; 0.348160 -3.172109e-06 3.114050e-04 9.361150e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 508 536 - NZ_Lyso_65 N_Lyso_69 1 0.000000e+00 1.713851e-06 ; 0.330748 -1.713851e-06 5.439325e-04 5.099700e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 508 538 - NZ_Lyso_65 CB_Lyso_69 1 1.535530e-03 6.801033e-06 ; 0.405247 8.667253e-02 9.294837e-03 1.723020e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 508 540 - NZ_Lyso_65 CG_Lyso_69 1 2.041702e-03 6.041102e-06 ; 0.378897 1.725077e-01 7.718332e-02 2.695830e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 508 541 - NZ_Lyso_65 CD_Lyso_69 1 7.947351e-04 1.008034e-06 ; 0.329010 1.566425e-01 7.403540e-02 3.520387e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 508 542 - NZ_Lyso_65 OE1_Lyso_69 1 9.233987e-05 1.538243e-08 ; 0.234570 1.385778e-01 3.904033e-02 2.637672e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 508 543 - NZ_Lyso_65 NE2_Lyso_69 1 5.129050e-04 3.811364e-07 ; 0.300959 1.725573e-01 1.221778e-01 4.263263e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 508 544 - NZ_Lyso_65 OD1_Lyso_72 1 0.000000e+00 1.209796e-06 ; 0.321287 -1.209796e-06 5.227500e-06 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 508 566 - NZ_Lyso_65 OD2_Lyso_72 1 0.000000e+00 1.209796e-06 ; 0.321287 -1.209796e-06 5.227500e-06 0.000000e+00 0.001403 0.001199 6.690901e-07 0.443430 True md_ensemble 508 567 - C_Lyso_65 CG_Lyso_66 1 0.000000e+00 3.304541e-05 ; 0.423246 -3.304541e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 509 514 - C_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.029802e-05 ; 0.384057 -1.029802e-05 1.051414e-01 4.408569e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 509 515 - C_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.828579e-05 ; 0.402880 -1.828579e-05 7.190525e-01 6.289201e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 509 516 - C_Lyso_65 O_Lyso_66 1 0.000000e+00 4.282534e-06 ; 0.356978 -4.282534e-06 9.999930e-01 9.279465e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 509 518 - C_Lyso_65 N_Lyso_67 1 0.000000e+00 8.944595e-07 ; 0.313302 -8.944595e-07 1.000000e+00 9.635361e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 509 519 - C_Lyso_65 CA_Lyso_67 1 0.000000e+00 4.138263e-06 ; 0.355960 -4.138263e-06 9.999988e-01 7.975273e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 509 520 - C_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.465832e-05 ; 0.395525 -1.465832e-05 5.710395e-01 1.899291e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 509 521 - C_Lyso_65 C_Lyso_67 1 3.448757e-03 1.636542e-05 ; 0.409931 1.816929e-01 9.184972e-01 2.683350e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 509 528 - C_Lyso_65 N_Lyso_68 1 1.982006e-03 3.457897e-06 ; 0.346964 2.840128e-01 9.967704e-01 3.981992e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 509 530 - C_Lyso_65 CA_Lyso_68 1 4.988345e-03 2.467471e-05 ; 0.412777 2.521162e-01 9.991195e-01 7.421477e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 509 531 - C_Lyso_65 CB_Lyso_68 1 3.638078e-03 1.312338e-05 ; 0.391618 2.521379e-01 9.886713e-01 7.340770e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 509 532 - C_Lyso_65 CG_Lyso_68 1 3.737133e-03 1.613290e-05 ; 0.403517 2.164237e-01 1.057026e-01 1.571748e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 509 533 - C_Lyso_65 OD1_Lyso_68 1 3.725085e-04 4.047395e-07 ; 0.320632 8.571106e-02 9.430908e-03 1.781237e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 509 534 - C_Lyso_65 ND2_Lyso_68 1 1.523338e-03 3.224946e-06 ; 0.358334 1.798913e-01 9.462111e-02 2.862870e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 509 535 - C_Lyso_65 C_Lyso_68 1 7.126930e-03 4.442957e-05 ; 0.429004 2.858070e-01 3.486093e-01 4.046475e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 509 536 - C_Lyso_65 N_Lyso_69 1 4.008509e-03 1.212966e-05 ; 0.380316 3.311745e-01 8.423038e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 509 538 - C_Lyso_65 CA_Lyso_69 1 1.351236e-02 1.389338e-04 ; 0.466315 3.285446e-01 8.003113e-01 2.730550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 509 539 - C_Lyso_65 CB_Lyso_69 1 7.727724e-03 4.552465e-05 ; 0.424977 3.279417e-01 7.909832e-01 4.077825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 509 540 - C_Lyso_65 CG_Lyso_69 1 5.954804e-03 2.819959e-05 ; 0.409791 3.143635e-01 6.074340e-01 2.809275e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 509 541 - C_Lyso_65 CD_Lyso_69 1 4.361770e-03 1.716285e-05 ; 0.397333 2.771253e-01 2.944571e-01 3.350950e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 509 542 - C_Lyso_65 OE1_Lyso_69 1 9.634639e-04 1.162062e-06 ; 0.326261 1.997016e-01 6.533968e-02 2.506575e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 509 543 - C_Lyso_65 NE2_Lyso_69 1 1.098720e-03 1.118787e-06 ; 0.317183 2.697533e-01 2.551320e-01 6.397275e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 509 544 - O_Lyso_65 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 510 - O_Lyso_65 CB_Lyso_66 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998653e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 510 513 - O_Lyso_65 CG_Lyso_66 1 0.000000e+00 6.755347e-05 ; 0.449232 -6.755347e-05 7.095189e-01 8.782990e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 510 514 - O_Lyso_65 CD1_Lyso_66 1 0.000000e+00 2.911632e-05 ; 0.418805 -2.911632e-05 1.702201e-02 2.404984e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 510 515 - O_Lyso_65 CD2_Lyso_66 1 0.000000e+00 2.971580e-05 ; 0.419516 -2.971580e-05 1.316628e-01 3.258771e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 510 516 - O_Lyso_65 C_Lyso_66 1 0.000000e+00 4.919774e-07 ; 0.298077 -4.919774e-07 9.999981e-01 9.845099e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 517 - O_Lyso_65 O_Lyso_66 1 0.000000e+00 2.666176e-06 ; 0.343155 -2.666176e-06 9.999984e-01 8.949488e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 510 518 - O_Lyso_65 N_Lyso_67 1 0.000000e+00 2.834061e-06 ; 0.344906 -2.834061e-06 9.975514e-01 6.607842e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 510 519 - O_Lyso_65 CA_Lyso_67 1 0.000000e+00 5.041622e-06 ; 0.361866 -5.041622e-06 9.832068e-01 5.014360e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 510 520 - O_Lyso_65 CB_Lyso_67 1 0.000000e+00 2.329806e-06 ; 0.339320 -2.329806e-06 2.055010e-03 1.985987e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 510 521 - O_Lyso_65 C_Lyso_67 1 1.685983e-03 3.732064e-06 ; 0.361007 1.904132e-01 7.782807e-01 1.919076e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 528 - O_Lyso_65 O_Lyso_67 1 1.806469e-03 1.146774e-05 ; 0.430303 7.114152e-02 3.040685e-01 7.623944e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 510 529 - O_Lyso_65 N_Lyso_68 1 5.684491e-04 3.183701e-07 ; 0.287105 2.537411e-01 9.748913e-01 7.016282e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 510 530 - O_Lyso_65 CA_Lyso_68 1 1.295899e-03 1.786180e-06 ; 0.333600 2.350484e-01 9.956204e-01 1.030634e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 510 531 - O_Lyso_65 CB_Lyso_68 1 9.952496e-04 1.044245e-06 ; 0.318771 2.371383e-01 9.847868e-01 9.788225e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 510 532 - O_Lyso_65 CG_Lyso_68 1 8.735421e-04 1.031176e-06 ; 0.325093 1.850014e-01 8.489093e-02 2.325523e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 533 - O_Lyso_65 OD1_Lyso_68 1 0.000000e+00 1.324591e-06 ; 0.323723 -1.324591e-06 4.324182e-02 1.608804e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 510 534 - O_Lyso_65 ND2_Lyso_68 1 2.255565e-04 1.250692e-07 ; 0.286626 1.016952e-01 3.936244e-02 5.448337e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 510 535 - O_Lyso_65 C_Lyso_68 1 1.984380e-03 3.057531e-06 ; 0.339853 3.219726e-01 8.857408e-01 1.691380e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 536 - O_Lyso_65 O_Lyso_68 1 5.046354e-03 3.245878e-05 ; 0.431247 1.961387e-01 2.791142e-01 6.157240e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 510 537 - O_Lyso_65 N_Lyso_69 1 5.228002e-04 2.015401e-07 ; 0.269777 3.390393e-01 9.814928e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 510 538 - O_Lyso_65 CA_Lyso_69 1 3.024789e-03 6.756529e-06 ; 0.361553 3.385374e-01 9.719603e-01 5.675350e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 510 539 - O_Lyso_65 CB_Lyso_69 1 1.554470e-03 1.786906e-06 ; 0.323658 3.380672e-01 9.631139e-01 7.509100e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 510 540 - O_Lyso_65 CG_Lyso_69 1 1.194604e-03 1.106346e-06 ; 0.312208 3.224758e-01 7.142317e-01 1.350590e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 510 541 - O_Lyso_65 CD_Lyso_69 1 1.407698e-03 1.693864e-06 ; 0.326133 2.924694e-01 3.968289e-01 8.805950e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 542 - O_Lyso_65 OE1_Lyso_69 1 1.033056e-03 1.041771e-06 ; 0.316671 2.561035e-01 4.283068e-01 2.944120e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 510 543 - O_Lyso_65 NE2_Lyso_69 1 3.287044e-04 9.852147e-08 ; 0.258695 2.741702e-01 2.780133e-01 1.250060e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 510 544 - O_Lyso_65 C_Lyso_69 1 0.000000e+00 1.533652e-06 ; 0.327701 -1.533652e-06 4.730000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 510 545 - O_Lyso_65 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 546 - O_Lyso_65 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 551 - O_Lyso_65 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 552 - O_Lyso_65 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 554 - O_Lyso_65 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 561 - O_Lyso_65 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 566 - O_Lyso_65 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 567 - O_Lyso_65 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 569 - O_Lyso_65 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 574 - O_Lyso_65 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 579 - O_Lyso_65 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 586 - O_Lyso_65 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 597 - O_Lyso_65 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 601 - O_Lyso_65 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 609 - O_Lyso_65 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 617 - O_Lyso_65 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 628 - O_Lyso_65 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 633 - O_Lyso_65 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 636 - O_Lyso_65 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 641 - O_Lyso_65 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 650 - O_Lyso_65 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 658 - O_Lyso_65 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 667 - O_Lyso_65 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 674 - O_Lyso_65 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 681 - O_Lyso_65 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 693 - O_Lyso_65 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 698 - O_Lyso_65 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 699 - O_Lyso_65 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 701 - O_Lyso_65 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 707 - O_Lyso_65 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 715 - O_Lyso_65 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 720 - O_Lyso_65 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 721 - O_Lyso_65 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 723 - O_Lyso_65 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 728 - O_Lyso_65 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 735 - O_Lyso_65 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 746 - O_Lyso_65 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 757 - O_Lyso_65 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 762 - O_Lyso_65 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 767 - O_Lyso_65 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 772 - O_Lyso_65 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 780 - O_Lyso_65 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 785 - O_Lyso_65 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 788 - O_Lyso_65 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 796 - O_Lyso_65 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 803 - O_Lyso_65 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 814 - O_Lyso_65 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 820 - O_Lyso_65 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 823 - O_Lyso_65 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 831 - O_Lyso_65 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 835 - O_Lyso_65 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 841 - O_Lyso_65 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 842 - O_Lyso_65 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 844 - O_Lyso_65 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 851 - O_Lyso_65 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 855 - O_Lyso_65 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 862 - O_Lyso_65 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 867 - O_Lyso_65 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 871 - O_Lyso_65 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 882 - O_Lyso_65 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 889 - O_Lyso_65 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 894 - O_Lyso_65 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 897 - O_Lyso_65 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 903 - O_Lyso_65 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 911 - O_Lyso_65 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 922 - O_Lyso_65 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 930 - O_Lyso_65 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 938 - O_Lyso_65 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 944 - O_Lyso_65 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 947 - O_Lyso_65 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 953 - O_Lyso_65 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 956 - O_Lyso_65 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 965 - O_Lyso_65 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 976 - O_Lyso_65 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 990 - O_Lyso_65 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 995 - O_Lyso_65 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 996 - O_Lyso_65 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 998 - O_Lyso_65 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1004 - O_Lyso_65 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1005 - O_Lyso_65 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1007 - O_Lyso_65 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1012 - O_Lyso_65 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1017 - O_Lyso_65 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1024 - O_Lyso_65 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1029 - O_Lyso_65 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1032 - O_Lyso_65 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1040 - O_Lyso_65 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1045 - O_Lyso_65 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1054 - O_Lyso_65 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1060 - O_Lyso_65 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1071 - O_Lyso_65 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1085 - O_Lyso_65 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1097 - O_Lyso_65 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1102 - O_Lyso_65 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1105 - O_Lyso_65 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1111 - O_Lyso_65 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1114 - O_Lyso_65 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1121 - O_Lyso_65 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1128 - O_Lyso_65 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1133 - O_Lyso_65 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1136 - O_Lyso_65 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1147 - O_Lyso_65 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1152 - O_Lyso_65 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1161 - O_Lyso_65 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1172 - O_Lyso_65 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1179 - O_Lyso_65 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1187 - O_Lyso_65 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1194 - O_Lyso_65 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1201 - O_Lyso_65 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1206 - O_Lyso_65 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1217 - O_Lyso_65 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1224 - O_Lyso_65 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1228 - O_Lyso_65 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1235 - O_Lyso_65 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1249 - O_Lyso_65 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1254 - O_Lyso_65 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1255 - O_Lyso_65 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1257 - O_Lyso_65 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1262 - O_Lyso_65 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 510 1274 - O_Lyso_65 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1283 - O_Lyso_65 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 510 1284 - N_Lyso_66 CD1_Lyso_66 1 0.000000e+00 5.973519e-06 ; 0.367017 -5.973519e-06 9.997741e-01 9.951710e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 511 515 - N_Lyso_66 CD2_Lyso_66 1 0.000000e+00 7.904779e-06 ; 0.375685 -7.904779e-06 9.356702e-01 8.721247e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 511 516 - N_Lyso_66 CA_Lyso_67 1 0.000000e+00 3.764548e-06 ; 0.353164 -3.764548e-06 9.999918e-01 9.999425e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 511 520 - N_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.144203e-06 ; 0.362474 -5.144203e-06 6.454602e-01 2.042515e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 511 521 - N_Lyso_66 C_Lyso_67 1 2.078182e-03 1.049424e-05 ; 0.414201 1.028860e-01 2.904524e-01 3.928265e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 511 528 - N_Lyso_66 N_Lyso_68 1 3.232463e-03 1.081225e-05 ; 0.386720 2.415966e-01 5.344613e-01 4.871105e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 511 530 - N_Lyso_66 CA_Lyso_68 1 1.039864e-02 1.126037e-04 ; 0.470359 2.400715e-01 3.972300e-01 3.729350e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 511 531 - N_Lyso_66 CB_Lyso_68 1 3.680096e-03 2.892299e-05 ; 0.445893 1.170618e-01 2.205703e-02 2.264425e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 511 532 - N_Lyso_66 CG_Lyso_68 1 0.000000e+00 3.089023e-06 ; 0.347391 -3.089023e-06 1.315000e-06 6.685950e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 511 533 - N_Lyso_66 OD1_Lyso_68 1 0.000000e+00 6.212658e-07 ; 0.303930 -6.212658e-07 1.919450e-04 5.700750e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 511 534 - N_Lyso_66 ND2_Lyso_68 1 0.000000e+00 1.550504e-06 ; 0.327999 -1.550504e-06 1.223255e-03 1.477505e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 511 535 - N_Lyso_66 CA_Lyso_69 1 7.227907e-03 8.417842e-05 ; 0.476100 1.551545e-01 2.747740e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 511 539 - N_Lyso_66 CB_Lyso_69 1 7.116294e-03 4.867622e-05 ; 0.435690 2.600944e-01 2.114439e-01 4.360425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 511 540 - N_Lyso_66 CG_Lyso_69 1 5.902112e-03 3.530945e-05 ; 0.426070 2.466402e-01 1.627701e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 511 541 - N_Lyso_66 CD_Lyso_69 1 2.919261e-03 1.173252e-05 ; 0.398737 1.815911e-01 4.594447e-02 2.499675e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 511 542 - N_Lyso_66 OE1_Lyso_69 1 8.753533e-04 1.204248e-06 ; 0.333495 1.590709e-01 2.965172e-02 2.794750e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 511 543 - N_Lyso_66 NE2_Lyso_69 1 1.449860e-03 2.061615e-06 ; 0.335336 2.549086e-01 1.911617e-01 4.935675e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 511 544 - CA_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.174716e-05 ; 0.439363 -5.174716e-05 1.000000e+00 9.999965e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 512 521 - CA_Lyso_66 CG_Lyso_67 1 0.000000e+00 2.454520e-05 ; 0.412886 -2.454520e-05 7.827500e-06 6.188536e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 522 - CA_Lyso_66 C_Lyso_67 1 0.000000e+00 9.511696e-06 ; 0.381524 -9.511696e-06 9.999940e-01 9.999902e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 528 - CA_Lyso_66 O_Lyso_67 1 0.000000e+00 4.870476e-05 ; 0.437150 -4.870476e-05 9.787693e-02 6.730330e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 512 529 - CA_Lyso_66 N_Lyso_68 1 0.000000e+00 4.251668e-06 ; 0.356763 -4.251668e-06 9.999946e-01 4.498224e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 512 530 - CA_Lyso_66 CA_Lyso_68 1 0.000000e+00 2.689593e-05 ; 0.416045 -2.689593e-05 9.999961e-01 4.248568e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 512 531 - CA_Lyso_66 CB_Lyso_68 1 7.013026e-03 1.432343e-04 ; 0.522826 8.584281e-02 6.247774e-01 1.177012e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 512 532 - CA_Lyso_66 CG_Lyso_68 1 0.000000e+00 8.499724e-06 ; 0.377964 -8.499724e-06 6.989650e-04 2.858381e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 533 - CA_Lyso_66 OD1_Lyso_68 1 0.000000e+00 3.045762e-06 ; 0.346983 -3.045762e-06 8.189625e-04 3.329130e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 512 534 - CA_Lyso_66 ND2_Lyso_68 1 0.000000e+00 8.905290e-06 ; 0.379435 -8.905290e-06 2.508842e-03 4.404814e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 512 535 - CA_Lyso_66 C_Lyso_68 1 8.428218e-03 1.161995e-04 ; 0.489679 1.528296e-01 5.202468e-01 2.664161e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 536 - CA_Lyso_66 N_Lyso_69 1 6.929080e-03 3.532222e-05 ; 0.414854 3.398155e-01 9.964185e-01 9.282750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 512 538 - CA_Lyso_66 CA_Lyso_69 1 1.026520e-02 1.080106e-04 ; 0.468112 2.438982e-01 9.993081e-01 8.709107e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 512 539 - CA_Lyso_66 CB_Lyso_69 1 4.607574e-03 2.071653e-05 ; 0.406263 2.561932e-01 9.985640e-01 6.852027e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 512 540 - CA_Lyso_66 CG_Lyso_69 1 4.351860e-03 1.858397e-05 ; 0.402789 2.547718e-01 9.004102e-01 6.351652e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 512 541 - CA_Lyso_66 CD_Lyso_69 1 5.681449e-03 2.799776e-05 ; 0.412519 2.882272e-01 5.290714e-01 1.947285e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 542 - CA_Lyso_66 OE1_Lyso_69 1 1.393953e-03 2.076515e-06 ; 0.337946 2.339383e-01 2.468181e-01 2.610735e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 512 543 - CA_Lyso_66 NE2_Lyso_69 1 1.481901e-03 2.304691e-06 ; 0.340381 2.382131e-01 3.961454e-01 3.856025e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 512 544 - CA_Lyso_66 C_Lyso_69 1 1.414159e-02 2.089123e-04 ; 0.495349 2.393166e-01 1.411647e-01 5.391725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 545 - CA_Lyso_66 N_Lyso_70 1 1.226411e-02 1.268210e-04 ; 0.466759 2.964976e-01 4.291624e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 512 547 - CA_Lyso_66 CA_Lyso_70 1 3.709970e-02 1.140834e-03 ; 0.559726 3.016187e-01 4.740991e-01 5.925550e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 512 548 - CA_Lyso_66 CB_Lyso_70 1 2.394437e-02 4.922545e-04 ; 0.523397 2.911772e-01 3.869813e-01 4.874325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 512 549 - CA_Lyso_66 CG_Lyso_70 1 1.322029e-02 1.392264e-04 ; 0.468181 3.138341e-01 6.012135e-01 9.897225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 512 550 - CA_Lyso_66 OD1_Lyso_70 1 5.707865e-03 3.427867e-05 ; 0.426342 2.376093e-01 1.365552e-01 5.395175e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 512 551 - CA_Lyso_66 OD2_Lyso_70 1 5.707865e-03 3.427867e-05 ; 0.426342 2.376093e-01 1.365552e-01 5.395175e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 512 552 - CB_Lyso_66 CA_Lyso_67 1 0.000000e+00 2.479628e-05 ; 0.413237 -2.479628e-05 9.999974e-01 9.999996e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 513 520 - CB_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.718064e-05 ; 0.400793 -1.718064e-05 9.772244e-01 5.302591e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 513 521 - CB_Lyso_66 C_Lyso_67 1 0.000000e+00 7.879387e-05 ; 0.455031 -7.879387e-05 4.810214e-02 5.730703e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 513 528 - CB_Lyso_66 N_Lyso_69 1 0.000000e+00 7.631843e-06 ; 0.374587 -7.631843e-06 2.335000e-06 2.871085e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 513 538 - CB_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.070513e-04 ; 0.466802 -1.070513e-04 2.244887e-02 1.601920e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 513 539 - CB_Lyso_66 CB_Lyso_69 1 9.196764e-03 1.227141e-04 ; 0.487016 1.723120e-01 2.557964e-01 8.968415e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 513 540 - CB_Lyso_66 CG_Lyso_69 1 4.685791e-03 4.313018e-05 ; 0.457790 1.272696e-01 1.020318e-01 8.588970e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 513 541 - CB_Lyso_66 CD_Lyso_69 1 4.939127e-03 4.264205e-05 ; 0.452930 1.430218e-01 5.529137e-02 3.426375e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 513 542 - CB_Lyso_66 OE1_Lyso_69 1 1.863239e-03 6.867949e-06 ; 0.393031 1.263717e-01 3.337908e-02 2.859317e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 513 543 - CB_Lyso_66 NE2_Lyso_69 1 3.846961e-03 2.172444e-05 ; 0.421993 1.703048e-01 1.458470e-01 5.317032e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 513 544 - CB_Lyso_66 CA_Lyso_70 1 0.000000e+00 5.903747e-05 ; 0.444216 -5.903747e-05 4.695000e-06 9.168650e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 513 548 - CB_Lyso_66 CG_Lyso_70 1 8.007452e-03 6.947997e-05 ; 0.453309 2.307114e-01 1.253216e-01 1.411442e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 513 550 - CB_Lyso_66 OD1_Lyso_70 1 2.733749e-03 1.009862e-05 ; 0.393173 1.850100e-01 4.910279e-02 1.211540e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 513 551 - CB_Lyso_66 OD2_Lyso_70 1 2.733749e-03 1.009862e-05 ; 0.393173 1.850100e-01 4.910279e-02 1.211540e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 513 552 - CG_Lyso_66 O_Lyso_66 1 0.000000e+00 7.697032e-06 ; 0.374852 -7.697032e-06 1.000000e+00 9.995546e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 514 518 - CG_Lyso_66 N_Lyso_67 1 0.000000e+00 3.122963e-05 ; 0.421257 -3.122963e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 514 519 - CG_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.608298e-04 ; 0.482907 -1.608298e-04 9.995493e-01 9.933931e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 514 520 - CG_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.565310e-04 ; 0.481818 -1.565310e-04 1.069643e-01 2.090854e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 514 521 - CG_Lyso_66 C_Lyso_67 1 0.000000e+00 1.632685e-05 ; 0.399094 -1.632685e-05 3.277625e-04 2.337218e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 514 528 - CG_Lyso_66 CA_Lyso_69 1 0.000000e+00 2.494697e-04 ; 0.500901 -2.494697e-04 2.462736e-02 1.943660e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 514 539 - CG_Lyso_66 CB_Lyso_69 1 1.145058e-02 2.099317e-04 ; 0.513502 1.561410e-01 2.293422e-01 1.101209e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 514 540 - CG_Lyso_66 CG_Lyso_69 1 6.030599e-03 8.379923e-05 ; 0.490320 1.084978e-01 1.276938e-01 1.548473e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 514 541 - CG_Lyso_66 CD_Lyso_69 1 6.099580e-03 5.809307e-05 ; 0.460402 1.601089e-01 1.422392e-01 6.322600e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 514 542 - CG_Lyso_66 OE1_Lyso_69 1 2.050810e-03 6.605849e-06 ; 0.384297 1.591704e-01 1.103506e-01 4.995480e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 514 543 - CG_Lyso_66 NE2_Lyso_69 1 4.337813e-03 2.690559e-05 ; 0.428643 1.748393e-01 2.539015e-01 8.475070e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 514 544 - CG_Lyso_66 N_Lyso_70 1 0.000000e+00 1.167188e-05 ; 0.388086 -1.167188e-05 3.765000e-05 1.281075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 514 547 - CG_Lyso_66 CA_Lyso_70 1 0.000000e+00 1.311115e-03 ; 0.575179 -1.311115e-03 5.971227e-03 2.510982e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 514 548 - CG_Lyso_66 CB_Lyso_70 1 1.266887e-02 2.629575e-04 ; 0.524233 1.525915e-01 3.654935e-02 1.880362e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 514 549 - CG_Lyso_66 CG_Lyso_70 1 6.649291e-03 5.321895e-05 ; 0.447248 2.076942e-01 1.768475e-01 3.116137e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 514 550 - CG_Lyso_66 OD1_Lyso_70 1 2.821962e-03 1.101389e-05 ; 0.396794 1.807598e-01 1.051064e-01 3.126862e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 514 551 - CG_Lyso_66 OD2_Lyso_70 1 2.821962e-03 1.101389e-05 ; 0.396794 1.807598e-01 1.051064e-01 3.126862e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 514 552 - CD1_Lyso_66 C_Lyso_66 1 0.000000e+00 9.851003e-06 ; 0.382640 -9.851003e-06 9.640675e-01 9.542999e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 515 517 - CD1_Lyso_66 O_Lyso_66 1 0.000000e+00 8.440217e-06 ; 0.377743 -8.440217e-06 2.178870e-01 1.612337e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 515 518 - CD1_Lyso_66 N_Lyso_67 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.183924e-02 3.100545e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 515 519 - CD1_Lyso_66 CA_Lyso_67 1 0.000000e+00 2.442447e-04 ; 0.500018 -2.442447e-04 3.830204e-02 2.590552e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 515 520 - CD1_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.174605e-05 ; 0.388291 -1.174605e-05 8.758000e-05 4.265219e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 515 521 - CD1_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.256862e-04 ; 0.473087 -1.256862e-04 1.488814e-02 1.321674e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 515 539 - CD1_Lyso_66 CB_Lyso_69 1 3.858146e-03 2.754248e-05 ; 0.438804 1.351121e-01 1.053547e-01 7.614282e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 515 540 - CD1_Lyso_66 CG_Lyso_69 1 1.565308e-03 6.957195e-06 ; 0.405483 8.804518e-02 5.606954e-02 1.012007e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 515 541 - CD1_Lyso_66 CD_Lyso_69 1 1.375201e-03 3.426467e-06 ; 0.368197 1.379830e-01 8.072446e-02 5.517415e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 515 542 - CD1_Lyso_66 OE1_Lyso_69 1 5.817875e-04 6.460899e-07 ; 0.321802 1.309712e-01 6.366353e-02 4.986962e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 515 543 - CD1_Lyso_66 NE2_Lyso_69 1 8.403549e-04 1.294329e-06 ; 0.339832 1.364020e-01 9.488592e-02 6.687810e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 515 544 - CD1_Lyso_66 C_Lyso_69 1 0.000000e+00 8.293685e-06 ; 0.377192 -8.293685e-06 1.329000e-05 1.954197e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 515 545 - CD1_Lyso_66 N_Lyso_70 1 0.000000e+00 4.845333e-06 ; 0.360670 -4.845333e-06 8.470000e-06 2.671750e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 515 547 - CD1_Lyso_66 CA_Lyso_70 1 0.000000e+00 3.064325e-05 ; 0.420592 -3.064325e-05 4.297300e-04 2.940740e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 515 548 - CD1_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.251469e-05 ; 0.390348 -1.251469e-05 1.228702e-03 2.174802e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 515 549 - CD1_Lyso_66 CG_Lyso_70 1 2.399541e-03 1.331699e-05 ; 0.420771 1.080913e-01 3.745999e-02 4.578620e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 515 550 - CD1_Lyso_66 OD1_Lyso_70 1 8.420366e-04 2.071096e-06 ; 0.367405 8.558579e-02 1.775498e-02 3.361602e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 515 551 - CD1_Lyso_66 OD2_Lyso_70 1 8.420366e-04 2.071096e-06 ; 0.367405 8.558579e-02 1.775498e-02 3.361602e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 515 552 - CD2_Lyso_66 C_Lyso_66 1 0.000000e+00 1.439476e-05 ; 0.394927 -1.439476e-05 9.991216e-01 9.976666e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 516 517 - CD2_Lyso_66 O_Lyso_66 1 0.000000e+00 1.781306e-05 ; 0.402002 -1.781306e-05 4.410196e-01 1.988188e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 516 518 - CD2_Lyso_66 N_Lyso_67 1 0.000000e+00 2.337850e-05 ; 0.411214 -2.337850e-05 7.134875e-02 5.545813e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 516 519 - CD2_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.565724e-04 ; 0.481829 -1.565724e-04 3.783957e-02 2.996557e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 516 520 - CD2_Lyso_66 CB_Lyso_67 1 0.000000e+00 8.560022e-06 ; 0.378187 -8.560022e-06 4.816350e-04 2.343472e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 516 521 - CD2_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.539146e-04 ; 0.481142 -1.539146e-04 6.004432e-03 1.139836e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 516 539 - CD2_Lyso_66 CB_Lyso_69 1 5.393455e-03 4.542123e-05 ; 0.451058 1.601088e-01 2.040152e-01 9.068595e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 516 540 - CD2_Lyso_66 CG_Lyso_69 1 3.323977e-03 1.934144e-05 ; 0.424103 1.428129e-01 1.818630e-01 1.131583e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 516 541 - CD2_Lyso_66 CD_Lyso_69 1 1.829454e-03 4.738884e-06 ; 0.370589 1.765659e-01 2.447275e-01 7.899137e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 516 542 - CD2_Lyso_66 OE1_Lyso_69 1 6.911148e-04 6.734933e-07 ; 0.314869 1.772993e-01 1.869062e-01 5.947397e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 516 543 - CD2_Lyso_66 NE2_Lyso_69 1 1.121331e-03 1.686397e-06 ; 0.338484 1.864010e-01 2.782345e-01 7.417380e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 516 544 - CD2_Lyso_66 CA_Lyso_70 1 0.000000e+00 3.516681e-05 ; 0.425446 -3.516681e-05 8.555500e-05 2.063815e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 516 548 - CD2_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.458609e-05 ; 0.395362 -1.458609e-05 2.314325e-04 1.036247e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 516 549 - CD2_Lyso_66 CG_Lyso_70 1 0.000000e+00 4.818521e-06 ; 0.360503 -4.818521e-06 3.155085e-03 3.590470e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 516 550 - C_Lyso_66 CG_Lyso_67 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.065972e-01 9.503744e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 522 - C_Lyso_66 CD1_Lyso_67 1 0.000000e+00 4.766209e-06 ; 0.360176 -4.766209e-06 5.350925e-04 5.160716e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 523 - C_Lyso_66 CD2_Lyso_67 1 0.000000e+00 4.766209e-06 ; 0.360176 -4.766209e-06 5.350925e-04 5.160716e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 524 - C_Lyso_66 O_Lyso_67 1 0.000000e+00 4.438966e-06 ; 0.358047 -4.438966e-06 9.999940e-01 8.934832e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 517 529 - C_Lyso_66 N_Lyso_68 1 0.000000e+00 9.699897e-07 ; 0.315426 -9.699897e-07 1.000000e+00 9.414202e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 517 530 - C_Lyso_66 CA_Lyso_68 1 0.000000e+00 4.320376e-06 ; 0.357240 -4.320376e-06 1.000000e+00 7.502990e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 517 531 - C_Lyso_66 CB_Lyso_68 1 0.000000e+00 1.357933e-05 ; 0.393013 -1.357933e-05 4.583465e-01 1.751260e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 517 532 - C_Lyso_66 CG_Lyso_68 1 0.000000e+00 2.386639e-06 ; 0.340003 -2.386639e-06 1.769725e-04 4.676399e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 533 - C_Lyso_66 OD1_Lyso_68 1 0.000000e+00 7.464317e-07 ; 0.308614 -7.464317e-07 4.381525e-04 4.266321e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 517 534 - C_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.444421e-06 ; 0.340681 -2.444421e-06 7.291775e-04 5.929564e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 517 535 - C_Lyso_66 C_Lyso_68 1 3.377628e-03 1.680951e-05 ; 0.413197 1.696714e-01 9.555560e-01 3.526775e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 536 - C_Lyso_66 N_Lyso_69 1 2.112491e-03 3.406241e-06 ; 0.342437 3.275325e-01 9.993811e-01 1.712820e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 517 538 - C_Lyso_66 CA_Lyso_69 1 5.353453e-03 2.452016e-05 ; 0.407519 2.922030e-01 9.994952e-01 3.405025e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 517 539 - C_Lyso_66 CB_Lyso_69 1 3.831233e-03 1.259001e-05 ; 0.385580 2.914681e-01 9.946593e-01 3.437317e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 517 540 - C_Lyso_66 CG_Lyso_69 1 3.336236e-03 1.104938e-05 ; 0.386083 2.518348e-01 4.987846e-01 3.725310e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 517 541 - C_Lyso_66 CD_Lyso_69 1 4.380923e-03 2.413774e-05 ; 0.420264 1.987809e-01 6.418028e-02 4.457525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 542 - C_Lyso_66 OE1_Lyso_69 1 1.219578e-03 3.454226e-06 ; 0.376146 1.076487e-01 1.090907e-02 2.501675e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 517 543 - C_Lyso_66 NE2_Lyso_69 1 2.766109e-03 8.658225e-06 ; 0.382466 2.209274e-01 1.303219e-01 1.775335e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 517 544 - C_Lyso_66 C_Lyso_69 1 7.480955e-03 4.607172e-05 ; 0.428134 3.036824e-01 4.935115e-01 9.136500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 545 - C_Lyso_66 N_Lyso_70 1 3.734430e-03 1.034902e-05 ; 0.374782 3.368909e-01 9.413338e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 517 547 - C_Lyso_66 CA_Lyso_70 1 1.268123e-02 1.197991e-04 ; 0.459779 3.355900e-01 9.178193e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 517 548 - C_Lyso_66 CB_Lyso_70 1 7.501571e-03 4.200918e-05 ; 0.421404 3.348886e-01 9.053861e-01 4.240500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 517 549 - C_Lyso_66 CG_Lyso_70 1 4.024385e-03 1.204244e-05 ; 0.379608 3.362210e-01 9.291509e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 517 550 - C_Lyso_66 OD1_Lyso_70 1 2.012806e-03 3.550764e-06 ; 0.347606 2.852475e-01 3.448373e-01 6.734250e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 517 551 - C_Lyso_66 OD2_Lyso_70 1 2.012806e-03 3.550764e-06 ; 0.347606 2.852475e-01 3.448373e-01 6.734250e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 517 552 - O_Lyso_66 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 518 - O_Lyso_66 CB_Lyso_67 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999978e-01 9.999692e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 518 521 - O_Lyso_66 CD1_Lyso_67 1 0.000000e+00 3.197921e-06 ; 0.348395 -3.197921e-06 1.670500e-05 2.055347e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 523 - O_Lyso_66 CD2_Lyso_67 1 0.000000e+00 3.197921e-06 ; 0.348395 -3.197921e-06 1.670500e-05 2.055347e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 524 - O_Lyso_66 C_Lyso_67 1 0.000000e+00 4.328086e-07 ; 0.294911 -4.328086e-07 9.999927e-01 9.788574e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 528 - O_Lyso_66 O_Lyso_67 1 0.000000e+00 3.105007e-06 ; 0.347540 -3.105007e-06 1.000000e+00 8.546973e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 518 529 - O_Lyso_66 N_Lyso_68 1 0.000000e+00 1.845295e-06 ; 0.332791 -1.845295e-06 9.997498e-01 5.948667e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 518 530 - O_Lyso_66 CA_Lyso_68 1 0.000000e+00 3.979388e-06 ; 0.354801 -3.979388e-06 9.980666e-01 4.462802e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 518 531 - O_Lyso_66 CB_Lyso_68 1 0.000000e+00 3.693146e-05 ; 0.427185 -3.693146e-05 2.200455e-02 1.706208e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 518 532 - O_Lyso_66 CG_Lyso_68 1 0.000000e+00 1.186638e-06 ; 0.320770 -1.186638e-06 8.248750e-05 9.085462e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 533 - O_Lyso_66 OD1_Lyso_68 1 0.000000e+00 8.815834e-06 ; 0.379116 -8.815834e-06 2.167092e-03 2.052781e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 518 534 - O_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.669284e-06 ; 0.343189 -2.669284e-06 7.705000e-06 8.868332e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 518 535 - O_Lyso_66 C_Lyso_68 1 1.696730e-03 3.742140e-06 ; 0.360787 1.923294e-01 9.108988e-01 2.163933e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 536 - O_Lyso_66 O_Lyso_68 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.255881e-01 8.888153e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 518 537 - O_Lyso_66 N_Lyso_69 1 4.699323e-04 1.933020e-07 ; 0.272709 2.856106e-01 9.988723e-01 3.868320e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 518 538 - O_Lyso_66 CA_Lyso_69 1 1.136085e-03 1.255753e-06 ; 0.321550 2.569551e-01 9.997571e-01 6.759320e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 518 539 - O_Lyso_66 CB_Lyso_69 1 8.335799e-04 6.693341e-07 ; 0.304871 2.595324e-01 9.990722e-01 6.424515e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 518 540 - O_Lyso_66 CG_Lyso_69 1 7.460519e-04 6.069413e-07 ; 0.305536 2.292616e-01 6.855600e-01 7.941927e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 518 541 - O_Lyso_66 CD_Lyso_69 1 1.659755e-03 3.738282e-06 ; 0.362052 1.842281e-01 7.918232e-02 2.202002e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 542 - O_Lyso_66 OE1_Lyso_69 1 2.495742e-03 9.484754e-06 ; 0.395037 1.641773e-01 1.747150e-01 7.175445e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 518 543 - O_Lyso_66 NE2_Lyso_69 1 2.900414e-04 1.463222e-07 ; 0.282147 1.437308e-01 6.545435e-02 4.000632e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 518 544 - O_Lyso_66 C_Lyso_69 1 1.868796e-03 2.572069e-06 ; 0.333519 3.394544e-01 9.894467e-01 4.935500e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 545 - O_Lyso_66 O_Lyso_69 1 6.488580e-03 4.149589e-05 ; 0.430833 2.536496e-01 4.628618e-01 3.337140e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 518 546 - O_Lyso_66 N_Lyso_70 1 4.681156e-04 1.611662e-07 ; 0.264740 3.399165e-01 9.983771e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 518 547 - O_Lyso_66 CA_Lyso_70 1 2.797978e-03 5.761444e-06 ; 0.356682 3.397013e-01 9.942076e-01 2.499900e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 518 548 - O_Lyso_66 CB_Lyso_70 1 1.670439e-03 2.057086e-06 ; 0.327394 3.391163e-01 9.829627e-01 2.501750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 518 549 - O_Lyso_66 CG_Lyso_70 1 7.997987e-04 4.710233e-07 ; 0.289519 3.395150e-01 9.906142e-01 1.496075e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 550 - O_Lyso_66 OD1_Lyso_70 1 9.866811e-04 7.171578e-07 ; 0.299852 3.393743e-01 9.879063e-01 1.317617e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 518 551 - O_Lyso_66 OD2_Lyso_70 1 9.866811e-04 7.171578e-07 ; 0.299852 3.393743e-01 9.879063e-01 1.317617e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 518 552 - O_Lyso_66 C_Lyso_70 1 0.000000e+00 1.492362e-06 ; 0.326956 -1.492362e-06 6.580000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 518 553 - O_Lyso_66 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 554 - O_Lyso_66 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 561 - O_Lyso_66 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 566 - O_Lyso_66 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 567 - O_Lyso_66 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 569 - O_Lyso_66 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 574 - O_Lyso_66 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 579 - O_Lyso_66 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 586 - O_Lyso_66 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 597 - O_Lyso_66 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 601 - O_Lyso_66 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 609 - O_Lyso_66 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 617 - O_Lyso_66 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 628 - O_Lyso_66 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 633 - O_Lyso_66 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 636 - O_Lyso_66 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 641 - O_Lyso_66 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 650 - O_Lyso_66 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 658 - O_Lyso_66 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 667 - O_Lyso_66 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 674 - O_Lyso_66 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 681 - O_Lyso_66 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 693 - O_Lyso_66 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 698 - O_Lyso_66 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 699 - O_Lyso_66 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 701 - O_Lyso_66 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 707 - O_Lyso_66 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 715 - O_Lyso_66 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 720 - O_Lyso_66 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 721 - O_Lyso_66 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 723 - O_Lyso_66 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 728 - O_Lyso_66 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 735 - O_Lyso_66 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 746 - O_Lyso_66 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 757 - O_Lyso_66 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 762 - O_Lyso_66 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 767 - O_Lyso_66 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 772 - O_Lyso_66 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 780 - O_Lyso_66 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 785 - O_Lyso_66 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 788 - O_Lyso_66 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 796 - O_Lyso_66 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 803 - O_Lyso_66 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 814 - O_Lyso_66 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 820 - O_Lyso_66 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 823 - O_Lyso_66 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 831 - O_Lyso_66 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 835 - O_Lyso_66 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 841 - O_Lyso_66 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 842 - O_Lyso_66 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 844 - O_Lyso_66 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 851 - O_Lyso_66 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 855 - O_Lyso_66 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 862 - O_Lyso_66 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 867 - O_Lyso_66 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 871 - O_Lyso_66 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 882 - O_Lyso_66 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 889 - O_Lyso_66 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 894 - O_Lyso_66 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 897 - O_Lyso_66 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 903 - O_Lyso_66 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 911 - O_Lyso_66 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 922 - O_Lyso_66 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 930 - O_Lyso_66 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 938 - O_Lyso_66 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 944 - O_Lyso_66 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 947 - O_Lyso_66 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 953 - O_Lyso_66 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 956 - O_Lyso_66 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 965 - O_Lyso_66 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 976 - O_Lyso_66 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 990 - O_Lyso_66 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 995 - O_Lyso_66 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 996 - O_Lyso_66 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 998 - O_Lyso_66 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1004 - O_Lyso_66 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1005 - O_Lyso_66 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1007 - O_Lyso_66 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1012 - O_Lyso_66 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1017 - O_Lyso_66 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1024 - O_Lyso_66 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1029 - O_Lyso_66 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1032 - O_Lyso_66 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1040 - O_Lyso_66 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1045 - O_Lyso_66 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1054 - O_Lyso_66 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1060 - O_Lyso_66 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1071 - O_Lyso_66 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1085 - O_Lyso_66 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1097 - O_Lyso_66 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1102 - O_Lyso_66 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1105 - O_Lyso_66 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1111 - O_Lyso_66 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1114 - O_Lyso_66 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1121 - O_Lyso_66 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1128 - O_Lyso_66 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1133 - O_Lyso_66 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1136 - O_Lyso_66 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1147 - O_Lyso_66 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1152 - O_Lyso_66 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1161 - O_Lyso_66 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1172 - O_Lyso_66 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1179 - O_Lyso_66 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1187 - O_Lyso_66 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1194 - O_Lyso_66 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1201 - O_Lyso_66 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1206 - O_Lyso_66 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1217 - O_Lyso_66 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1224 - O_Lyso_66 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1228 - O_Lyso_66 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1235 - O_Lyso_66 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1249 - O_Lyso_66 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1254 - O_Lyso_66 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1255 - O_Lyso_66 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1257 - O_Lyso_66 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1262 - O_Lyso_66 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 518 1274 - O_Lyso_66 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1283 - O_Lyso_66 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 518 1284 - N_Lyso_67 CD1_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.362329e-01 8.314346e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 519 523 - N_Lyso_67 CD2_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.362329e-01 8.314346e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 519 524 - N_Lyso_67 CA_Lyso_68 1 0.000000e+00 4.664591e-06 ; 0.359529 -4.664591e-06 1.000000e+00 9.999960e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 519 531 - N_Lyso_67 CB_Lyso_68 1 0.000000e+00 5.798777e-06 ; 0.366110 -5.798777e-06 4.646065e-01 2.383167e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 519 532 - N_Lyso_67 OD1_Lyso_68 1 0.000000e+00 8.626133e-07 ; 0.312357 -8.626133e-07 1.262500e-06 2.875245e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 519 534 - N_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.620077e-06 ; 0.329201 -1.620077e-06 6.096000e-05 2.789724e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 519 535 - N_Lyso_67 C_Lyso_68 1 1.513194e-03 7.744542e-06 ; 0.415129 7.391520e-02 2.347332e-01 5.576465e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 519 536 - N_Lyso_67 N_Lyso_69 1 3.702795e-03 1.193219e-05 ; 0.384325 2.872627e-01 7.176439e-01 2.691342e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 519 538 - N_Lyso_67 CA_Lyso_69 1 1.291126e-02 1.360046e-04 ; 0.468199 3.064248e-01 5.798017e-01 1.498012e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 519 539 - N_Lyso_67 CB_Lyso_69 1 5.395630e-03 4.197965e-05 ; 0.445143 1.733746e-01 3.916020e-02 1.126677e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 519 540 - N_Lyso_67 CG_Lyso_69 1 3.868714e-03 2.819585e-05 ; 0.440321 1.327053e-01 1.775790e-02 8.788900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 519 541 - N_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.998037e-06 ; 0.335004 -1.998037e-06 1.564025e-04 6.646650e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 519 544 - N_Lyso_67 N_Lyso_70 1 2.066249e-03 8.189153e-06 ; 0.397810 1.303366e-01 1.695851e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 519 547 - N_Lyso_67 CA_Lyso_70 1 1.067356e-02 1.216230e-04 ; 0.474371 2.341761e-01 1.277365e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 519 548 - N_Lyso_67 CB_Lyso_70 1 7.824421e-03 5.183007e-05 ; 0.433366 2.952994e-01 4.192785e-01 1.439250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 519 549 - N_Lyso_67 CG_Lyso_70 1 4.428654e-03 1.906198e-05 ; 0.403320 2.572263e-01 1.999745e-01 3.615425e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 519 550 - N_Lyso_67 OD1_Lyso_70 1 1.179187e-03 1.848842e-06 ; 0.340842 1.880206e-01 5.206316e-02 3.112875e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 519 551 - N_Lyso_67 OD2_Lyso_70 1 1.179187e-03 1.848842e-06 ; 0.340842 1.880206e-01 5.206316e-02 3.112875e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 519 552 - CA_Lyso_67 CE1_Lyso_67 1 0.000000e+00 1.632794e-05 ; 0.399096 -1.632794e-05 1.000000e+00 9.999988e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 525 - CA_Lyso_67 CE2_Lyso_67 1 0.000000e+00 1.632794e-05 ; 0.399096 -1.632794e-05 1.000000e+00 9.999988e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 526 - CA_Lyso_67 CZ_Lyso_67 1 0.000000e+00 1.307094e-05 ; 0.391765 -1.307094e-05 1.000000e+00 9.994525e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 527 - CA_Lyso_67 CB_Lyso_68 1 0.000000e+00 5.374946e-05 ; 0.440756 -5.374946e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 520 532 - CA_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.160723e-05 ; 0.421679 -3.160723e-05 8.651627e-01 6.278744e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 533 - CA_Lyso_67 OD1_Lyso_68 1 0.000000e+00 2.509642e-05 ; 0.413651 -2.509642e-05 1.726406e-01 3.321977e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 520 534 - CA_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.596416e-05 ; 0.426242 -3.596416e-05 3.654735e-01 3.295075e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 520 535 - CA_Lyso_67 C_Lyso_68 1 0.000000e+00 9.632048e-06 ; 0.381924 -9.632048e-06 9.999957e-01 9.999995e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 536 - CA_Lyso_67 O_Lyso_68 1 0.000000e+00 6.309407e-05 ; 0.446683 -6.309407e-05 4.490160e-02 7.390094e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 520 537 - CA_Lyso_67 N_Lyso_69 1 0.000000e+00 2.915853e-06 ; 0.345725 -2.915853e-06 9.999978e-01 4.021487e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 520 538 - CA_Lyso_67 CA_Lyso_69 1 0.000000e+00 1.884873e-05 ; 0.403900 -1.884873e-05 1.000000e+00 3.833427e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 520 539 - CA_Lyso_67 CB_Lyso_69 1 8.725585e-03 1.701821e-04 ; 0.518824 1.118447e-01 8.089053e-01 9.191087e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 520 540 - CA_Lyso_67 CG_Lyso_69 1 0.000000e+00 9.760774e-05 ; 0.463223 -9.760774e-05 5.791243e-02 1.179390e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 520 541 - CA_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.458666e-05 ; 0.412944 -2.458666e-05 4.250000e-08 7.381530e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 542 - CA_Lyso_67 NE2_Lyso_69 1 0.000000e+00 7.746877e-06 ; 0.375054 -7.746877e-06 9.817750e-04 1.681018e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 520 544 - CA_Lyso_67 C_Lyso_69 1 9.718749e-03 1.213417e-04 ; 0.481652 1.946035e-01 9.182274e-01 2.086986e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 545 - CA_Lyso_67 N_Lyso_70 1 5.067209e-03 1.982250e-05 ; 0.396946 3.238315e-01 1.000000e+00 1.841770e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 520 547 - CA_Lyso_67 CA_Lyso_70 1 7.552363e-03 5.862223e-05 ; 0.444969 2.432447e-01 1.000000e+00 8.826595e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 520 548 - CA_Lyso_67 CB_Lyso_70 1 3.800228e-03 1.357171e-05 ; 0.390965 2.660263e-01 9.999939e-01 5.667602e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 520 549 - CA_Lyso_67 CG_Lyso_70 1 5.022002e-03 2.273571e-05 ; 0.406729 2.773226e-01 9.967219e-01 4.535010e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 550 - CA_Lyso_67 OD1_Lyso_70 1 1.722386e-03 2.974113e-06 ; 0.346368 2.493695e-01 4.903585e-01 3.842222e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 520 551 - CA_Lyso_67 OD2_Lyso_70 1 1.722386e-03 2.974113e-06 ; 0.346368 2.493695e-01 4.903585e-01 3.842222e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 520 552 - CA_Lyso_67 C_Lyso_70 1 1.741585e-02 2.398653e-04 ; 0.489595 3.161272e-01 6.286285e-01 2.500000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 520 553 - CA_Lyso_67 N_Lyso_71 1 1.187045e-02 1.047085e-04 ; 0.454554 3.364281e-01 9.329010e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 520 555 - CA_Lyso_67 CA_Lyso_71 1 3.697362e-02 1.016460e-03 ; 0.549372 3.362279e-01 9.292757e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 520 556 - CA_Lyso_67 CB_Lyso_71 1 2.872208e-02 6.080701e-04 ; 0.525964 3.391706e-01 9.840007e-01 7.494900e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 520 557 - CA_Lyso_67 CG1_Lyso_71 1 1.420840e-02 2.112391e-04 ; 0.495874 2.389219e-01 1.400854e-01 8.468750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 520 558 - CA_Lyso_67 CG2_Lyso_71 1 1.650919e-02 2.044969e-04 ; 0.481017 3.331998e-01 8.761367e-01 1.334615e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 520 559 - CA_Lyso_67 CE1_Lyso_104 1 9.418625e-02 1.167774e-03 ; 0.481092 1.899137e+00 8.474011e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 520 810 - CA_Lyso_67 CE2_Lyso_104 1 9.418625e-02 1.167774e-03 ; 0.481092 1.899137e+00 8.474011e-02 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 520 811 - CA_Lyso_67 CZ_Lyso_104 1 1.128065e-01 1.282802e-03 ; 0.474210 2.479981e+00 3.116429e-01 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 520 812 - CB_Lyso_67 CZ_Lyso_67 1 0.000000e+00 6.711899e-06 ; 0.370599 -6.711899e-06 9.999938e-01 9.999962e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 521 527 - CB_Lyso_67 CA_Lyso_68 1 0.000000e+00 2.569802e-05 ; 0.414469 -2.569802e-05 9.999974e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 521 531 - CB_Lyso_67 CB_Lyso_68 1 0.000000e+00 1.896308e-05 ; 0.404103 -1.896308e-05 9.693233e-01 5.310459e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 521 532 - CB_Lyso_67 CG_Lyso_68 1 0.000000e+00 1.545590e-05 ; 0.397275 -1.545590e-05 3.107707e-01 8.355515e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 521 533 - CB_Lyso_67 OD1_Lyso_68 1 0.000000e+00 1.019676e-05 ; 0.383741 -1.019676e-05 8.619771e-02 4.911189e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 521 534 - CB_Lyso_67 ND2_Lyso_68 1 2.252594e-03 1.405519e-05 ; 0.429068 9.025457e-02 3.138236e-01 5.426050e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 521 535 - CB_Lyso_67 C_Lyso_68 1 0.000000e+00 8.372579e-05 ; 0.457339 -8.372579e-05 3.860198e-02 5.492185e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 521 536 - CB_Lyso_67 N_Lyso_69 1 0.000000e+00 7.570887e-06 ; 0.374337 -7.570887e-06 4.375000e-07 7.756870e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 521 538 - CB_Lyso_67 CA_Lyso_70 1 1.118673e-02 2.590518e-04 ; 0.533884 1.207702e-01 1.676526e-01 1.601414e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 521 548 - CB_Lyso_67 CB_Lyso_70 1 1.182942e-02 1.534892e-04 ; 0.484751 2.279236e-01 6.209071e-01 7.382552e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 521 549 - CB_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.652602e-05 ; 0.415565 -2.652602e-05 2.524582e-02 8.165660e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 521 550 - CB_Lyso_67 OD1_Lyso_70 1 0.000000e+00 2.413173e-05 ; 0.412302 -2.413173e-05 1.442747e-02 5.924672e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 521 551 - CB_Lyso_67 OD2_Lyso_70 1 0.000000e+00 2.413173e-05 ; 0.412302 -2.413173e-05 1.442747e-02 5.924672e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 521 552 - CB_Lyso_67 N_Lyso_71 1 0.000000e+00 8.872302e-06 ; 0.379318 -8.872302e-06 1.175000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 521 555 - CB_Lyso_67 CA_Lyso_71 1 0.000000e+00 3.886762e-05 ; 0.429008 -3.886762e-05 3.104875e-04 1.217150e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 521 556 - CB_Lyso_67 CB_Lyso_71 1 1.798093e-02 3.897589e-04 ; 0.528037 2.073806e-01 1.402175e-01 2.485813e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 521 557 - CB_Lyso_67 CG1_Lyso_71 1 5.918275e-03 7.802943e-05 ; 0.486046 1.122204e-01 2.518099e-02 2.840332e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 521 558 - CB_Lyso_67 CG2_Lyso_71 1 1.147022e-02 1.395817e-04 ; 0.479597 2.356434e-01 4.148691e-01 4.245192e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 521 559 - CB_Lyso_67 CE1_Lyso_104 1 2.072332e-02 2.061646e-04 ; 0.463759 5.207684e-01 3.854520e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 521 810 - CB_Lyso_67 CE2_Lyso_104 1 2.072332e-02 2.061646e-04 ; 0.463759 5.207684e-01 3.854520e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 521 811 - CB_Lyso_67 CZ_Lyso_104 1 5.250874e-02 4.961810e-04 ; 0.459799 1.389195e+00 2.701206e-02 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 521 812 - CG_Lyso_67 O_Lyso_67 1 0.000000e+00 1.135269e-06 ; 0.319589 -1.135269e-06 1.000000e+00 6.987142e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 522 529 - CG_Lyso_67 N_Lyso_68 1 0.000000e+00 3.327587e-06 ; 0.349551 -3.327587e-06 9.999988e-01 8.217348e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 522 530 - CG_Lyso_67 CA_Lyso_68 1 0.000000e+00 1.371001e-05 ; 0.393326 -1.371001e-05 9.995856e-01 4.663170e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 522 531 - CG_Lyso_67 CB_Lyso_68 1 0.000000e+00 2.874639e-05 ; 0.418359 -2.874639e-05 2.366371e-02 4.867240e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 522 532 - CG_Lyso_67 CG_Lyso_68 1 0.000000e+00 4.616078e-06 ; 0.359216 -4.616078e-06 2.068768e-02 1.206720e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 522 533 - CG_Lyso_67 OD1_Lyso_68 1 0.000000e+00 1.918434e-06 ; 0.333871 -1.918434e-06 2.002099e-02 1.086019e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 522 534 - CG_Lyso_67 ND2_Lyso_68 1 2.301311e-03 1.255691e-05 ; 0.419583 1.054406e-01 9.165378e-02 1.179511e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 522 535 - CG_Lyso_67 CA_Lyso_70 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.198522e-03 2.789182e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 522 548 - CG_Lyso_67 CB_Lyso_70 1 7.205254e-03 6.206661e-05 ; 0.452760 2.091128e-01 1.286022e-01 2.204380e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 522 549 - CG_Lyso_67 CG_Lyso_70 1 0.000000e+00 3.021159e-06 ; 0.346748 -3.021159e-06 6.588175e-04 1.930667e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 522 550 - CG_Lyso_67 OD1_Lyso_70 1 0.000000e+00 8.226384e-07 ; 0.311124 -8.226384e-07 3.766300e-04 1.710822e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 522 551 - CG_Lyso_67 OD2_Lyso_70 1 0.000000e+00 8.226384e-07 ; 0.311124 -8.226384e-07 3.766300e-04 1.710822e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 522 552 - CG_Lyso_67 N_Lyso_71 1 0.000000e+00 1.782039e-06 ; 0.331826 -1.782039e-06 4.048025e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 522 555 - CG_Lyso_67 CA_Lyso_71 1 7.872042e-03 1.127239e-04 ; 0.492782 1.374355e-01 1.946875e-02 9.722750e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 522 556 - CG_Lyso_67 CB_Lyso_71 1 1.302108e-02 1.391068e-04 ; 0.469300 3.047095e-01 5.034669e-01 1.049160e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 522 557 - CG_Lyso_67 CG1_Lyso_71 1 4.661996e-03 2.456358e-05 ; 0.417145 2.212035e-01 1.232282e-01 1.669712e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 522 558 - CG_Lyso_67 CG2_Lyso_71 1 4.794051e-03 1.945715e-05 ; 0.399389 2.953018e-01 8.234838e-01 2.641345e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 522 559 - CG_Lyso_67 CD1_Lyso_104 1 0.000000e+00 5.498044e-06 ; 0.364489 -5.498044e-06 6.600000e-07 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 522 808 - CG_Lyso_67 CD2_Lyso_104 1 0.000000e+00 5.498044e-06 ; 0.364489 -5.498044e-06 6.600000e-07 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 522 809 - CG_Lyso_67 CE1_Lyso_104 1 3.913514e-02 2.184758e-04 ; 0.421185 1.752551e+00 6.100389e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 522 810 - CG_Lyso_67 CE2_Lyso_104 1 3.913514e-02 2.184758e-04 ; 0.421185 1.752551e+00 6.100389e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 522 811 - CG_Lyso_67 CZ_Lyso_104 1 4.493441e-02 2.185342e-04 ; 0.411614 2.309823e+00 2.128014e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 522 812 - CD1_Lyso_67 C_Lyso_67 1 0.000000e+00 1.502331e-06 ; 0.327138 -1.502331e-06 9.999871e-01 8.940482e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 523 528 - CD1_Lyso_67 O_Lyso_67 1 0.000000e+00 3.034883e-06 ; 0.346879 -3.034883e-06 9.584882e-01 2.773432e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 523 529 - CD1_Lyso_67 N_Lyso_68 1 0.000000e+00 4.406454e-06 ; 0.357828 -4.406454e-06 6.557270e-01 3.654033e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 523 530 - CD1_Lyso_67 CA_Lyso_68 1 0.000000e+00 1.034469e-05 ; 0.384202 -1.034469e-05 6.032016e-01 2.897174e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 523 531 - CD1_Lyso_67 CB_Lyso_68 1 0.000000e+00 2.850584e-05 ; 0.418066 -2.850584e-05 2.002265e-01 5.343015e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 523 532 - CD1_Lyso_67 CG_Lyso_68 1 1.635499e-03 5.069272e-06 ; 0.381841 1.319153e-01 2.231174e-01 1.715954e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 523 533 - CD1_Lyso_67 OD1_Lyso_68 1 6.218082e-04 7.348851e-07 ; 0.325158 1.315326e-01 1.899574e-01 1.471839e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 523 534 - CD1_Lyso_67 ND2_Lyso_68 1 9.230401e-04 1.708678e-06 ; 0.350407 1.246582e-01 1.653906e-01 1.464769e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 523 535 - CD1_Lyso_67 C_Lyso_68 1 0.000000e+00 4.570644e-06 ; 0.358920 -4.570644e-06 5.045000e-06 1.054827e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 523 536 - CD1_Lyso_67 N_Lyso_70 1 0.000000e+00 3.266121e-06 ; 0.349009 -3.266121e-06 6.050000e-07 4.964900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 523 547 - CD1_Lyso_67 CA_Lyso_70 1 5.296523e-03 6.437395e-05 ; 0.479498 1.089461e-01 3.842548e-02 4.619207e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 523 548 - CD1_Lyso_67 CB_Lyso_70 1 4.313187e-03 2.116461e-05 ; 0.412226 2.197487e-01 2.591460e-01 3.612120e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 523 549 - CD1_Lyso_67 CG_Lyso_70 1 1.257580e-03 5.439306e-06 ; 0.403647 7.268885e-02 1.060617e-02 2.580475e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 523 550 - CD1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.967925e-06 ; 0.346235 -2.967925e-06 5.254975e-04 4.281675e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 523 553 - CD1_Lyso_67 CA_Lyso_71 1 1.149181e-02 1.507106e-04 ; 0.485616 2.190650e-01 9.521409e-02 7.784975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 523 556 - CD1_Lyso_67 CB_Lyso_71 1 7.190493e-03 4.574908e-05 ; 0.430464 2.825368e-01 6.124939e-01 2.518097e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 523 557 - CD1_Lyso_67 CG1_Lyso_71 1 2.072562e-03 5.285446e-06 ; 0.369626 2.031765e-01 1.252724e-01 2.410047e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 523 558 - CD1_Lyso_67 CG2_Lyso_71 1 1.915404e-03 3.332083e-06 ; 0.346797 2.752611e-01 8.003057e-01 3.790270e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 523 559 - CD1_Lyso_67 CG_Lyso_104 1 0.000000e+00 3.087796e-06 ; 0.347379 -3.087796e-06 3.380250e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 807 - CD1_Lyso_67 CD1_Lyso_104 1 3.525281e-02 1.866737e-04 ; 0.417492 1.664349e+00 5.005825e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 808 - CD1_Lyso_67 CD2_Lyso_104 1 3.525281e-02 1.866737e-04 ; 0.417492 1.664349e+00 5.005825e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 809 - CD1_Lyso_67 CE1_Lyso_104 1 1.787648e-02 3.276110e-05 ; 0.349821 2.438627e+00 2.840470e-01 2.388475e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 810 - CD1_Lyso_67 CE2_Lyso_104 1 1.787648e-02 3.276110e-05 ; 0.349821 2.438627e+00 2.840470e-01 2.388475e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 811 - CD1_Lyso_67 CZ_Lyso_104 1 1.528861e-02 2.400180e-05 ; 0.340915 2.434627e+00 4.568208e-01 1.946020e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 523 812 - CD2_Lyso_67 C_Lyso_67 1 0.000000e+00 1.502331e-06 ; 0.327138 -1.502331e-06 9.999871e-01 8.940482e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 524 528 - CD2_Lyso_67 O_Lyso_67 1 0.000000e+00 3.034883e-06 ; 0.346879 -3.034883e-06 9.584882e-01 2.773432e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 524 529 - CD2_Lyso_67 N_Lyso_68 1 0.000000e+00 4.406454e-06 ; 0.357828 -4.406454e-06 6.557270e-01 3.654033e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 524 530 - CD2_Lyso_67 CA_Lyso_68 1 0.000000e+00 1.034469e-05 ; 0.384202 -1.034469e-05 6.032016e-01 2.897174e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 524 531 - CD2_Lyso_67 CB_Lyso_68 1 0.000000e+00 2.850584e-05 ; 0.418066 -2.850584e-05 2.002265e-01 5.343015e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 524 532 - CD2_Lyso_67 CG_Lyso_68 1 1.635499e-03 5.069272e-06 ; 0.381841 1.319153e-01 2.231174e-01 1.715954e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 524 533 - CD2_Lyso_67 OD1_Lyso_68 1 6.218082e-04 7.348851e-07 ; 0.325158 1.315326e-01 1.899574e-01 1.471839e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 524 534 - CD2_Lyso_67 ND2_Lyso_68 1 9.230401e-04 1.708678e-06 ; 0.350407 1.246582e-01 1.653906e-01 1.464769e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 524 535 - CD2_Lyso_67 C_Lyso_68 1 0.000000e+00 4.570644e-06 ; 0.358920 -4.570644e-06 5.045000e-06 1.054827e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 524 536 - CD2_Lyso_67 N_Lyso_70 1 0.000000e+00 3.266121e-06 ; 0.349009 -3.266121e-06 6.050000e-07 4.964900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 524 547 - CD2_Lyso_67 CA_Lyso_70 1 5.296523e-03 6.437395e-05 ; 0.479498 1.089461e-01 3.842548e-02 4.619207e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 524 548 - CD2_Lyso_67 CB_Lyso_70 1 4.313187e-03 2.116461e-05 ; 0.412226 2.197487e-01 2.591460e-01 3.612120e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 524 549 - CD2_Lyso_67 CG_Lyso_70 1 1.257580e-03 5.439306e-06 ; 0.403647 7.268885e-02 1.060617e-02 2.580475e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 524 550 - CD2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.967925e-06 ; 0.346235 -2.967925e-06 5.254975e-04 4.281675e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 524 553 - CD2_Lyso_67 CA_Lyso_71 1 1.149181e-02 1.507106e-04 ; 0.485616 2.190650e-01 9.521409e-02 7.784975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 524 556 - CD2_Lyso_67 CB_Lyso_71 1 7.190493e-03 4.574908e-05 ; 0.430464 2.825368e-01 6.124939e-01 2.518097e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 524 557 - CD2_Lyso_67 CG1_Lyso_71 1 2.072562e-03 5.285446e-06 ; 0.369626 2.031765e-01 1.252724e-01 2.410047e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 524 558 - CD2_Lyso_67 CG2_Lyso_71 1 1.915404e-03 3.332083e-06 ; 0.346797 2.752611e-01 8.003057e-01 3.790270e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 524 559 - CD2_Lyso_67 CG_Lyso_104 1 0.000000e+00 3.087796e-06 ; 0.347379 -3.087796e-06 3.380250e-04 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 807 - CD2_Lyso_67 CD1_Lyso_104 1 3.525281e-02 1.866737e-04 ; 0.417492 1.664349e+00 5.005825e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 808 - CD2_Lyso_67 CD2_Lyso_104 1 3.525281e-02 1.866737e-04 ; 0.417492 1.664349e+00 5.005825e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 809 - CD2_Lyso_67 CE1_Lyso_104 1 1.787648e-02 3.276110e-05 ; 0.349821 2.438627e+00 2.840470e-01 2.388475e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 810 - CD2_Lyso_67 CE2_Lyso_104 1 1.787648e-02 3.276110e-05 ; 0.349821 2.438627e+00 2.840470e-01 2.388475e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 811 - CD2_Lyso_67 CZ_Lyso_104 1 1.528861e-02 2.400180e-05 ; 0.340915 2.434627e+00 4.568208e-01 1.946020e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 524 812 - CE1_Lyso_67 C_Lyso_67 1 0.000000e+00 1.959063e-06 ; 0.334455 -1.959063e-06 8.323184e-01 2.216169e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 525 528 - CE1_Lyso_67 O_Lyso_67 1 1.124870e-03 2.924009e-06 ; 0.370805 1.081847e-01 5.646473e-01 6.888980e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 525 529 - CE1_Lyso_67 N_Lyso_68 1 0.000000e+00 4.039391e-06 ; 0.355244 -4.039391e-06 1.121533e-01 9.407527e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 525 530 - CE1_Lyso_67 CA_Lyso_68 1 0.000000e+00 1.845184e-05 ; 0.403184 -1.845184e-05 3.058678e-01 1.196041e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 525 531 - CE1_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.406669e-05 ; 0.424321 -3.406669e-05 8.830867e-03 1.973786e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 525 532 - CE1_Lyso_67 CG_Lyso_68 1 1.510257e-03 5.969604e-06 ; 0.397633 9.552036e-02 5.063512e-02 7.902787e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 525 533 - CE1_Lyso_67 OD1_Lyso_68 1 5.803509e-04 7.486009e-07 ; 0.329934 1.124789e-01 7.317505e-02 8.212517e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 525 534 - CE1_Lyso_67 ND2_Lyso_68 1 1.367639e-03 4.765717e-06 ; 0.389367 9.811938e-02 5.879336e-02 8.723845e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 525 535 - CE1_Lyso_67 CA_Lyso_70 1 0.000000e+00 3.647582e-05 ; 0.426744 -3.647582e-05 7.270105e-03 5.689840e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 525 548 - CE1_Lyso_67 CB_Lyso_70 1 2.986964e-03 1.625953e-05 ; 0.419417 1.371804e-01 5.223107e-02 3.626082e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 525 549 - CE1_Lyso_67 CG_Lyso_70 1 0.000000e+00 3.100915e-06 ; 0.347502 -3.100915e-06 1.139027e-03 4.088873e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 525 550 - CE1_Lyso_67 OD1_Lyso_70 1 0.000000e+00 8.978396e-07 ; 0.313401 -8.978396e-07 3.785700e-04 3.614110e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 525 551 - CE1_Lyso_67 OD2_Lyso_70 1 0.000000e+00 8.978396e-07 ; 0.313401 -8.978396e-07 3.785700e-04 3.614110e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 525 552 - CE1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.894817e-06 ; 0.345516 -2.894817e-06 6.329250e-04 6.156850e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 525 553 - CE1_Lyso_67 CA_Lyso_71 1 1.066511e-02 1.191377e-04 ; 0.472804 2.386828e-01 2.031931e-01 1.959872e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 525 556 - CE1_Lyso_67 CB_Lyso_71 1 3.546830e-03 1.179360e-05 ; 0.386338 2.666700e-01 7.075901e-01 3.960475e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 525 557 - CE1_Lyso_67 CG1_Lyso_71 1 8.947626e-04 1.022251e-06 ; 0.323327 1.957934e-01 1.616425e-01 3.589847e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 525 558 - CE1_Lyso_67 CG2_Lyso_71 1 9.600146e-04 8.430614e-07 ; 0.309455 2.732981e-01 8.934185e-01 4.395890e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 525 559 - CE1_Lyso_67 CG2_Lyso_100 1 1.116694e-02 8.806991e-05 ; 0.446151 3.539815e-01 2.651977e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 525 777 - CE1_Lyso_67 CB_Lyso_104 1 1.706623e-02 1.642065e-04 ; 0.461185 4.434298e-01 3.240900e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 525 806 - CE1_Lyso_67 CG_Lyso_104 1 3.838795e-02 1.859747e-04 ; 0.411348 1.980961e+00 1.018030e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 807 - CE1_Lyso_67 CD1_Lyso_104 1 2.650273e-02 7.366478e-05 ; 0.374969 2.383754e+00 2.511658e-01 3.075550e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 808 - CE1_Lyso_67 CD2_Lyso_104 1 2.650273e-02 7.366478e-05 ; 0.374969 2.383754e+00 2.511658e-01 3.075550e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 809 - CE1_Lyso_67 CE1_Lyso_104 1 7.932448e-03 8.082090e-06 ; 0.317214 1.946394e+00 4.690198e-01 5.970155e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 810 - CE1_Lyso_67 CE2_Lyso_104 1 7.932448e-03 8.082090e-06 ; 0.317214 1.946394e+00 4.690198e-01 5.970155e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 811 - CE1_Lyso_67 CZ_Lyso_104 1 6.312997e-03 5.824401e-06 ; 0.312011 1.710645e+00 5.909448e-01 1.276117e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 525 812 - CE2_Lyso_67 C_Lyso_67 1 0.000000e+00 1.959063e-06 ; 0.334455 -1.959063e-06 8.323184e-01 2.216169e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 526 528 - CE2_Lyso_67 O_Lyso_67 1 1.124870e-03 2.924009e-06 ; 0.370805 1.081847e-01 5.646473e-01 6.888980e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 526 529 - CE2_Lyso_67 N_Lyso_68 1 0.000000e+00 4.039391e-06 ; 0.355244 -4.039391e-06 1.121533e-01 9.407527e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 526 530 - CE2_Lyso_67 CA_Lyso_68 1 0.000000e+00 1.845184e-05 ; 0.403184 -1.845184e-05 3.058678e-01 1.196041e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 526 531 - CE2_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.406669e-05 ; 0.424321 -3.406669e-05 8.830867e-03 1.973786e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 526 532 - CE2_Lyso_67 CG_Lyso_68 1 1.510257e-03 5.969604e-06 ; 0.397633 9.552036e-02 5.063512e-02 7.902787e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 526 533 - CE2_Lyso_67 OD1_Lyso_68 1 5.803509e-04 7.486009e-07 ; 0.329934 1.124789e-01 7.317505e-02 8.212517e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 526 534 - CE2_Lyso_67 ND2_Lyso_68 1 1.367639e-03 4.765717e-06 ; 0.389367 9.811938e-02 5.879336e-02 8.723845e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 526 535 - CE2_Lyso_67 CA_Lyso_70 1 0.000000e+00 3.647582e-05 ; 0.426744 -3.647582e-05 7.270105e-03 5.689840e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 526 548 - CE2_Lyso_67 CB_Lyso_70 1 2.986964e-03 1.625953e-05 ; 0.419417 1.371804e-01 5.223107e-02 3.626082e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 526 549 - CE2_Lyso_67 CG_Lyso_70 1 0.000000e+00 3.100915e-06 ; 0.347502 -3.100915e-06 1.139027e-03 4.088873e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 526 550 - CE2_Lyso_67 OD1_Lyso_70 1 0.000000e+00 8.978396e-07 ; 0.313401 -8.978396e-07 3.785700e-04 3.614110e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 526 551 - CE2_Lyso_67 OD2_Lyso_70 1 0.000000e+00 8.978396e-07 ; 0.313401 -8.978396e-07 3.785700e-04 3.614110e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 526 552 - CE2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.894817e-06 ; 0.345516 -2.894817e-06 6.329250e-04 6.156850e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 526 553 - CE2_Lyso_67 CA_Lyso_71 1 1.066511e-02 1.191377e-04 ; 0.472804 2.386828e-01 2.031931e-01 1.959872e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 526 556 - CE2_Lyso_67 CB_Lyso_71 1 3.546830e-03 1.179360e-05 ; 0.386338 2.666700e-01 7.075901e-01 3.960475e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 526 557 - CE2_Lyso_67 CG1_Lyso_71 1 8.947626e-04 1.022251e-06 ; 0.323327 1.957934e-01 1.616425e-01 3.589847e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 526 558 - CE2_Lyso_67 CG2_Lyso_71 1 9.600146e-04 8.430614e-07 ; 0.309455 2.732981e-01 8.934185e-01 4.395890e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 526 559 - CE2_Lyso_67 CG2_Lyso_100 1 1.116694e-02 8.806991e-05 ; 0.446151 3.539815e-01 2.651977e-03 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 526 777 - CE2_Lyso_67 CB_Lyso_104 1 1.706623e-02 1.642065e-04 ; 0.461185 4.434298e-01 3.240900e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 526 806 - CE2_Lyso_67 CG_Lyso_104 1 3.838795e-02 1.859747e-04 ; 0.411348 1.980961e+00 1.018030e-01 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 807 - CE2_Lyso_67 CD1_Lyso_104 1 2.650273e-02 7.366478e-05 ; 0.374969 2.383754e+00 2.511658e-01 3.075550e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 808 - CE2_Lyso_67 CD2_Lyso_104 1 2.650273e-02 7.366478e-05 ; 0.374969 2.383754e+00 2.511658e-01 3.075550e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 809 - CE2_Lyso_67 CE1_Lyso_104 1 7.932448e-03 8.082090e-06 ; 0.317214 1.946394e+00 4.690198e-01 5.970155e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 810 - CE2_Lyso_67 CE2_Lyso_104 1 7.932448e-03 8.082090e-06 ; 0.317214 1.946394e+00 4.690198e-01 5.970155e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 811 - CE2_Lyso_67 CZ_Lyso_104 1 6.312997e-03 5.824401e-06 ; 0.312011 1.710645e+00 5.909448e-01 1.276117e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 526 812 - CZ_Lyso_67 C_Lyso_67 1 3.088354e-03 1.920092e-05 ; 0.428811 1.241858e-01 2.767427e-01 2.473571e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 527 528 - CZ_Lyso_67 O_Lyso_67 1 1.440735e-03 4.954423e-06 ; 0.388509 1.047407e-01 1.058466e-01 1.380828e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 527 529 - CZ_Lyso_67 N_Lyso_68 1 0.000000e+00 1.103863e-06 ; 0.318843 -1.103863e-06 2.250525e-04 1.786530e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 527 530 - CZ_Lyso_67 CA_Lyso_68 1 0.000000e+00 5.385591e-05 ; 0.440828 -5.385591e-05 1.703755e-02 4.183458e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 527 531 - CZ_Lyso_67 CB_Lyso_68 1 0.000000e+00 7.614995e-06 ; 0.374518 -7.614995e-06 6.630000e-06 8.331735e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 527 532 - CZ_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.526744e-06 ; 0.351249 -3.526744e-06 3.915150e-04 4.152795e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 527 533 - CZ_Lyso_67 OD1_Lyso_68 1 0.000000e+00 9.837774e-07 ; 0.315797 -9.837774e-07 1.420210e-03 4.976370e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 527 534 - CZ_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.566801e-06 ; 0.351579 -3.566801e-06 3.604400e-04 4.251285e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 527 535 - CZ_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.901361e-05 ; 0.404193 -1.901361e-05 1.657575e-04 3.396340e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 527 548 - CZ_Lyso_67 CB_Lyso_70 1 0.000000e+00 6.407482e-06 ; 0.369168 -6.407482e-06 3.099725e-03 3.346967e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 527 549 - CZ_Lyso_67 C_Lyso_70 1 0.000000e+00 4.194081e-06 ; 0.356358 -4.194081e-06 2.321250e-05 5.225500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 527 553 - CZ_Lyso_67 CA_Lyso_71 1 1.023029e-02 1.022255e-04 ; 0.464100 2.559509e-01 1.964299e-01 1.354242e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 527 556 - CZ_Lyso_67 CB_Lyso_71 1 3.524271e-03 1.094944e-05 ; 0.381992 2.835874e-01 8.244146e-01 3.320810e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 527 557 - CZ_Lyso_67 CG1_Lyso_71 1 7.017514e-04 6.518217e-07 ; 0.312362 1.888764e-01 1.608897e-01 4.087545e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 527 558 - CZ_Lyso_67 CG2_Lyso_71 1 1.030393e-03 9.617087e-07 ; 0.312613 2.759958e-01 9.557316e-01 4.462158e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 527 559 - CZ_Lyso_67 CB_Lyso_100 1 0.000000e+00 1.836113e-05 ; 0.403018 -1.836113e-05 7.774000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 527 775 - CZ_Lyso_67 CG2_Lyso_100 1 4.512447e-02 3.232657e-04 ; 0.439061 1.574724e+00 4.094568e-02 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 527 777 - CZ_Lyso_67 CB_Lyso_104 1 1.664545e-02 1.414226e-04 ; 0.451721 4.897925e-01 3.595912e-03 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 527 806 - CZ_Lyso_67 CG_Lyso_104 1 3.167128e-02 1.478106e-04 ; 0.408796 1.696547e+00 5.380548e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 807 - CZ_Lyso_67 CD1_Lyso_104 1 2.800744e-02 8.421174e-05 ; 0.379912 2.328703e+00 2.220023e-01 2.494700e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 808 - CZ_Lyso_67 CD2_Lyso_104 1 2.800744e-02 8.421174e-05 ; 0.379912 2.328703e+00 2.220023e-01 2.494700e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 809 - CZ_Lyso_67 CE1_Lyso_104 1 9.715877e-03 1.236443e-05 ; 0.329192 1.908667e+00 5.279661e-01 7.313677e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 810 - CZ_Lyso_67 CE2_Lyso_104 1 9.715877e-03 1.236443e-05 ; 0.329192 1.908667e+00 5.279661e-01 7.313677e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 811 - CZ_Lyso_67 CZ_Lyso_104 1 9.178652e-03 1.285510e-05 ; 0.334490 1.638409e+00 7.491718e-01 1.902222e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 527 812 - C_Lyso_67 CG_Lyso_68 1 0.000000e+00 8.877630e-06 ; 0.379337 -8.877630e-06 9.527821e-01 9.444326e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 528 533 - C_Lyso_67 OD1_Lyso_68 1 0.000000e+00 5.543767e-06 ; 0.364740 -5.543767e-06 4.512926e-01 4.098618e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 528 534 - C_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.616466e-05 ; 0.398762 -1.616466e-05 3.958441e-01 4.915446e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 528 535 - C_Lyso_67 O_Lyso_68 1 0.000000e+00 6.049050e-06 ; 0.367401 -6.049050e-06 9.996499e-01 9.295352e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 528 537 - C_Lyso_67 N_Lyso_69 1 0.000000e+00 5.907685e-07 ; 0.302658 -5.907685e-07 9.999985e-01 9.354593e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 528 538 - C_Lyso_67 CA_Lyso_69 1 0.000000e+00 3.046524e-06 ; 0.346990 -3.046524e-06 9.999980e-01 7.342400e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 528 539 - C_Lyso_67 CB_Lyso_69 1 2.614701e-03 2.431952e-05 ; 0.458587 7.027956e-02 6.834456e-01 1.742575e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 528 540 - C_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.701176e-05 ; 0.442925 -5.701176e-05 2.084488e-02 1.675653e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 528 541 - C_Lyso_67 NE2_Lyso_69 1 0.000000e+00 2.807108e-06 ; 0.344631 -2.807108e-06 1.835750e-05 1.012197e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 528 544 - C_Lyso_67 C_Lyso_69 1 3.123285e-03 1.292676e-05 ; 0.400694 1.886573e-01 9.992216e-01 2.549453e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 528 545 - C_Lyso_67 N_Lyso_70 1 1.757831e-03 2.315959e-06 ; 0.331100 3.335518e-01 9.999988e-01 1.524570e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 528 547 - C_Lyso_67 CA_Lyso_70 1 4.307025e-03 1.597040e-05 ; 0.393420 2.903881e-01 1.000000e+00 3.529115e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 528 548 - C_Lyso_67 CB_Lyso_70 1 4.148132e-03 1.303391e-05 ; 0.382710 3.300429e-01 9.998505e-01 1.631982e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 528 549 - C_Lyso_67 CG_Lyso_70 1 6.794114e-03 3.794326e-05 ; 0.421212 3.041383e-01 5.379665e-01 1.453117e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 528 550 - C_Lyso_67 OD1_Lyso_70 1 1.111244e-03 2.551965e-06 ; 0.363227 1.209717e-01 1.689307e-02 1.607310e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 528 551 - C_Lyso_67 OD2_Lyso_70 1 1.111244e-03 2.551965e-06 ; 0.363227 1.209717e-01 1.689307e-02 1.607310e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 528 552 - C_Lyso_67 C_Lyso_70 1 7.442213e-03 4.133485e-05 ; 0.420826 3.349870e-01 9.071203e-01 1.040575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 528 553 - C_Lyso_67 N_Lyso_71 1 2.970782e-03 6.489793e-06 ; 0.360214 3.399780e-01 9.995718e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 528 555 - C_Lyso_67 CA_Lyso_71 1 1.058622e-02 8.241940e-05 ; 0.445193 3.399320e-01 9.986793e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 528 556 - C_Lyso_67 CB_Lyso_71 1 6.664294e-03 3.265731e-05 ; 0.412133 3.399913e-01 9.998318e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 528 557 - C_Lyso_67 CG1_Lyso_71 1 3.230299e-03 1.063307e-05 ; 0.385688 2.453392e-01 1.587037e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 528 558 - C_Lyso_67 CG2_Lyso_71 1 4.369873e-03 1.425764e-05 ; 0.385120 3.348343e-01 9.044308e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 528 559 - C_Lyso_67 CE1_Lyso_104 1 0.000000e+00 2.640689e-06 ; 0.342881 -2.640689e-06 1.075352e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 528 810 - C_Lyso_67 CE2_Lyso_104 1 0.000000e+00 2.640689e-06 ; 0.342881 -2.640689e-06 1.075352e-03 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 528 811 - C_Lyso_67 CZ_Lyso_104 1 2.965350e-02 1.863935e-04 ; 0.429595 1.179400e+00 1.687642e-02 0.000000e+00 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 528 812 - O_Lyso_67 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 529 - O_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999795e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 529 532 - O_Lyso_67 CG_Lyso_68 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.683452e-02 3.832694e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 533 - O_Lyso_67 OD1_Lyso_68 1 0.000000e+00 5.293970e-05 ; 0.440198 -5.293970e-05 5.196131e-01 5.037889e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 529 534 - O_Lyso_67 ND2_Lyso_68 1 0.000000e+00 2.436761e-06 ; 0.340592 -2.436761e-06 1.366867e-03 2.065924e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 529 535 - O_Lyso_67 C_Lyso_68 1 0.000000e+00 4.060645e-07 ; 0.293348 -4.060645e-07 9.999989e-01 9.806860e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 536 - O_Lyso_67 O_Lyso_68 1 0.000000e+00 3.696813e-06 ; 0.352630 -3.696813e-06 1.000000e+00 8.835538e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 529 537 - O_Lyso_67 N_Lyso_69 1 0.000000e+00 7.621672e-07 ; 0.309151 -7.621672e-07 9.999927e-01 5.988366e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 529 538 - O_Lyso_67 CA_Lyso_69 1 0.000000e+00 2.463568e-06 ; 0.340903 -2.463568e-06 9.999802e-01 4.538644e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 529 539 - O_Lyso_67 CB_Lyso_69 1 0.000000e+00 2.880020e-05 ; 0.418424 -2.880020e-05 1.733513e-02 1.884520e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 529 540 - O_Lyso_67 CG_Lyso_69 1 0.000000e+00 3.713711e-06 ; 0.352764 -3.713711e-06 4.235650e-04 1.901793e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 529 541 - O_Lyso_67 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 543 - O_Lyso_67 C_Lyso_69 1 1.418307e-03 2.416350e-06 ; 0.345593 2.081234e-01 9.962333e-01 1.740822e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 545 - O_Lyso_67 O_Lyso_69 1 2.896553e-03 1.764872e-05 ; 0.427371 1.188474e-01 6.512219e-01 6.457435e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 529 546 - O_Lyso_67 N_Lyso_70 1 4.070187e-04 1.390512e-07 ; 0.264399 2.978476e-01 9.999964e-01 3.052590e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 529 547 - O_Lyso_67 CA_Lyso_70 1 9.048724e-04 7.616744e-07 ; 0.307277 2.687480e-01 1.000000e+00 5.375477e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 529 548 - O_Lyso_67 CB_Lyso_70 1 9.922276e-04 8.451929e-07 ; 0.307887 2.912103e-01 9.999930e-01 3.473117e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 529 549 - O_Lyso_67 CG_Lyso_70 1 2.851172e-03 7.817822e-06 ; 0.374120 2.599566e-01 5.763938e-01 3.676035e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 550 - O_Lyso_67 OD1_Lyso_70 1 2.135017e-03 6.887807e-06 ; 0.384397 1.654480e-01 3.399796e-01 1.362199e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 529 551 - O_Lyso_67 OD2_Lyso_70 1 2.135017e-03 6.887807e-06 ; 0.384397 1.654480e-01 3.399796e-01 1.362199e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 529 552 - O_Lyso_67 C_Lyso_70 1 1.390935e-03 1.422580e-06 ; 0.317416 3.399984e-01 9.999691e-01 7.745750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 553 - O_Lyso_67 O_Lyso_70 1 6.948716e-03 4.056919e-05 ; 0.424341 2.975451e-01 8.966729e-01 2.753337e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 529 554 - O_Lyso_67 N_Lyso_71 1 3.297835e-04 7.996849e-08 ; 0.249717 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 529 555 - O_Lyso_67 CA_Lyso_71 1 2.106450e-03 3.262602e-06 ; 0.340149 3.399996e-01 9.999922e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 529 556 - O_Lyso_67 CB_Lyso_71 1 1.454132e-03 1.554779e-06 ; 0.319775 3.400000e-01 1.000000e+00 7.915000e-06 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 529 557 - O_Lyso_67 CG1_Lyso_71 1 9.072570e-04 8.101321e-07 ; 0.310316 2.540065e-01 1.878378e-01 1.302500e-06 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 529 558 - O_Lyso_67 CG2_Lyso_71 1 1.080215e-03 8.696566e-07 ; 0.305005 3.354381e-01 9.151137e-01 1.027625e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 529 559 - O_Lyso_67 C_Lyso_71 1 0.000000e+00 8.596757e-07 ; 0.312268 -8.596757e-07 1.035232e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 529 560 - O_Lyso_67 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 561 - O_Lyso_67 N_Lyso_72 1 0.000000e+00 7.283198e-07 ; 0.307983 -7.283198e-07 3.691000e-05 1.206300e-04 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 529 562 - O_Lyso_67 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 566 - O_Lyso_67 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 567 - O_Lyso_67 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 569 - O_Lyso_67 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 574 - O_Lyso_67 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 579 - O_Lyso_67 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 586 - O_Lyso_67 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 597 - O_Lyso_67 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 601 - O_Lyso_67 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 609 - O_Lyso_67 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 617 - O_Lyso_67 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 628 - O_Lyso_67 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 633 - O_Lyso_67 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 636 - O_Lyso_67 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 641 - O_Lyso_67 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 650 - O_Lyso_67 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 658 - O_Lyso_67 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 667 - O_Lyso_67 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 674 - O_Lyso_67 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 681 - O_Lyso_67 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 693 - O_Lyso_67 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 698 - O_Lyso_67 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 699 - O_Lyso_67 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 701 - O_Lyso_67 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 707 - O_Lyso_67 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 715 - O_Lyso_67 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 720 - O_Lyso_67 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 721 - O_Lyso_67 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 723 - O_Lyso_67 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 728 - O_Lyso_67 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 735 - O_Lyso_67 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 746 - O_Lyso_67 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 757 - O_Lyso_67 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 762 - O_Lyso_67 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 767 - O_Lyso_67 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 772 - O_Lyso_67 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 780 - O_Lyso_67 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 785 - O_Lyso_67 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 788 - O_Lyso_67 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 796 - O_Lyso_67 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 803 - O_Lyso_67 CE1_Lyso_104 1 1.524144e-02 4.451130e-05 ; 0.378072 1.304734e+00 2.235208e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 529 810 - O_Lyso_67 CE2_Lyso_104 1 1.524144e-02 4.451130e-05 ; 0.378072 1.304734e+00 2.235208e-02 0.000000e+00 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 529 811 - O_Lyso_67 CZ_Lyso_104 1 2.319484e-02 6.017849e-05 ; 0.370688 2.235021e+00 1.799448e-01 2.465625e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 529 812 - O_Lyso_67 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 814 - O_Lyso_67 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 820 - O_Lyso_67 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 823 - O_Lyso_67 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 831 - O_Lyso_67 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 835 - O_Lyso_67 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 841 - O_Lyso_67 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 842 - O_Lyso_67 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 844 - O_Lyso_67 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 851 - O_Lyso_67 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 855 - O_Lyso_67 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 862 - O_Lyso_67 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 867 - O_Lyso_67 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 871 - O_Lyso_67 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 882 - O_Lyso_67 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 889 - O_Lyso_67 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 894 - O_Lyso_67 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 897 - O_Lyso_67 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 903 - O_Lyso_67 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 911 - O_Lyso_67 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 922 - O_Lyso_67 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 930 - O_Lyso_67 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 938 - O_Lyso_67 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 944 - O_Lyso_67 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 947 - O_Lyso_67 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 953 - O_Lyso_67 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 956 - O_Lyso_67 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 965 - O_Lyso_67 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 976 - O_Lyso_67 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 990 - O_Lyso_67 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 995 - O_Lyso_67 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 996 - O_Lyso_67 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 998 - O_Lyso_67 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1004 - O_Lyso_67 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1005 - O_Lyso_67 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1007 - O_Lyso_67 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1012 - O_Lyso_67 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1017 - O_Lyso_67 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1024 - O_Lyso_67 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1029 - O_Lyso_67 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1032 - O_Lyso_67 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1040 - O_Lyso_67 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1045 - O_Lyso_67 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1054 - O_Lyso_67 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1060 - O_Lyso_67 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1071 - O_Lyso_67 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1085 - O_Lyso_67 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1097 - O_Lyso_67 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1102 - O_Lyso_67 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1105 - O_Lyso_67 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1111 - O_Lyso_67 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1114 - O_Lyso_67 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1121 - O_Lyso_67 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1128 - O_Lyso_67 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1133 - O_Lyso_67 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1136 - O_Lyso_67 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1147 - O_Lyso_67 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1152 - O_Lyso_67 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1161 - O_Lyso_67 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1172 - O_Lyso_67 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1179 - O_Lyso_67 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1187 - O_Lyso_67 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1194 - O_Lyso_67 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1201 - O_Lyso_67 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1206 - O_Lyso_67 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1217 - O_Lyso_67 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1224 - O_Lyso_67 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1228 - O_Lyso_67 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1235 - O_Lyso_67 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1249 - O_Lyso_67 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1254 - O_Lyso_67 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1255 - O_Lyso_67 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1257 - O_Lyso_67 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1262 - O_Lyso_67 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 529 1274 - O_Lyso_67 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1283 - O_Lyso_67 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 529 1284 - N_Lyso_68 OD1_Lyso_68 1 0.000000e+00 1.866665e-06 ; 0.333111 -1.866665e-06 9.203249e-01 7.087022e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 530 534 - N_Lyso_68 ND2_Lyso_68 1 0.000000e+00 3.529979e-06 ; 0.351275 -3.529979e-06 9.631891e-01 8.714899e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 530 535 - N_Lyso_68 CA_Lyso_69 1 0.000000e+00 3.594299e-06 ; 0.351804 -3.594299e-06 9.999982e-01 9.998800e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 530 539 - N_Lyso_68 CB_Lyso_69 1 0.000000e+00 5.498577e-06 ; 0.364492 -5.498577e-06 4.957427e-01 1.940181e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 530 540 - N_Lyso_68 CG_Lyso_69 1 0.000000e+00 3.627002e-05 ; 0.426543 -3.627002e-05 1.126419e-02 1.133541e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 530 541 - N_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.215550e-06 ; 0.337902 -2.215550e-06 6.052000e-05 9.516350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 530 542 - N_Lyso_68 NE2_Lyso_69 1 0.000000e+00 1.778174e-06 ; 0.331765 -1.778174e-06 9.288225e-04 3.045077e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 530 544 - N_Lyso_68 C_Lyso_69 1 2.466940e-03 1.243230e-05 ; 0.414062 1.223787e-01 3.608637e-01 3.340816e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 530 545 - N_Lyso_68 N_Lyso_70 1 3.730211e-03 1.167385e-05 ; 0.382455 2.979838e-01 8.092337e-01 2.463735e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 530 547 - N_Lyso_68 CA_Lyso_70 1 1.223874e-02 1.256367e-04 ; 0.466190 2.980553e-01 7.424500e-01 2.257270e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 530 548 - N_Lyso_68 CB_Lyso_70 1 3.935088e-03 3.165937e-05 ; 0.447636 1.222775e-01 1.449869e-02 1.101770e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 530 549 - N_Lyso_68 N_Lyso_71 1 2.969778e-03 1.155929e-05 ; 0.396614 1.907466e-01 5.489735e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 530 555 - N_Lyso_68 CA_Lyso_71 1 1.221391e-02 1.352220e-04 ; 0.472098 2.758051e-01 2.869939e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 530 556 - N_Lyso_68 CB_Lyso_71 1 9.007046e-03 6.058383e-05 ; 0.434473 3.347712e-01 9.033217e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 530 557 - N_Lyso_68 CG1_Lyso_71 1 2.876783e-03 9.536277e-06 ; 0.386140 2.169578e-01 9.139155e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 530 558 - N_Lyso_68 CG2_Lyso_71 1 5.382604e-03 2.352866e-05 ; 0.404359 3.078418e-01 5.350861e-01 2.489575e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 530 559 - CA_Lyso_68 CB_Lyso_69 1 0.000000e+00 5.675600e-05 ; 0.442759 -5.675600e-05 1.000000e+00 9.999910e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 531 540 - CA_Lyso_68 CG_Lyso_69 1 0.000000e+00 7.422820e-05 ; 0.452773 -7.422820e-05 7.269669e-01 8.719626e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 531 541 - CA_Lyso_68 CD_Lyso_69 1 0.000000e+00 1.157883e-05 ; 0.387828 -1.157883e-05 8.612622e-02 4.704216e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 531 542 - CA_Lyso_68 OE1_Lyso_69 1 1.392616e-03 5.813195e-06 ; 0.401264 8.340422e-02 4.822200e-02 9.525652e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 531 543 - CA_Lyso_68 NE2_Lyso_69 1 0.000000e+00 8.457967e-06 ; 0.377809 -8.457967e-06 4.290746e-02 2.603704e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 531 544 - CA_Lyso_68 C_Lyso_69 1 0.000000e+00 9.116041e-06 ; 0.380175 -9.116041e-06 9.999934e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 531 545 - CA_Lyso_68 O_Lyso_69 1 0.000000e+00 5.265060e-05 ; 0.439998 -5.265060e-05 6.339245e-02 6.885500e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 531 546 - CA_Lyso_68 N_Lyso_70 1 0.000000e+00 3.163900e-06 ; 0.348085 -3.163900e-06 1.000000e+00 4.309530e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 531 547 - CA_Lyso_68 CA_Lyso_70 1 0.000000e+00 2.008364e-05 ; 0.406041 -2.008364e-05 1.000000e+00 3.979994e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 531 548 - CA_Lyso_68 CB_Lyso_70 1 9.301177e-03 1.966396e-04 ; 0.525842 1.099879e-01 7.478640e-01 8.809928e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 531 549 - CA_Lyso_68 C_Lyso_70 1 9.738558e-03 1.174366e-04 ; 0.478871 2.018952e-01 8.485788e-01 1.673720e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 531 553 - CA_Lyso_68 N_Lyso_71 1 5.106836e-03 1.917741e-05 ; 0.394251 3.399804e-01 9.996188e-01 8.958950e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 531 555 - CA_Lyso_68 CA_Lyso_71 1 7.862143e-03 5.736047e-05 ; 0.440398 2.694071e-01 9.998837e-01 5.306402e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 531 556 - CA_Lyso_68 CB_Lyso_71 1 3.016614e-03 8.839320e-06 ; 0.378283 2.573717e-01 9.999885e-01 6.706337e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 531 557 - CA_Lyso_68 CG1_Lyso_71 1 2.896979e-03 7.739423e-06 ; 0.372501 2.710954e-01 9.153045e-01 4.700658e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 531 558 - CA_Lyso_68 CG2_Lyso_71 1 2.260736e-03 5.199642e-06 ; 0.363318 2.457345e-01 9.234526e-01 7.765707e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 531 559 - CA_Lyso_68 C_Lyso_71 1 1.645688e-02 2.165441e-04 ; 0.485885 3.126719e-01 5.877786e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 531 560 - CA_Lyso_68 N_Lyso_72 1 1.115780e-02 9.320571e-05 ; 0.450447 3.339294e-01 8.886560e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 531 562 - CA_Lyso_68 CA_Lyso_72 1 3.560047e-02 9.469695e-04 ; 0.546361 3.345919e-01 9.001774e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 531 563 - CA_Lyso_68 CB_Lyso_72 1 2.459088e-02 4.611036e-04 ; 0.515431 3.278610e-01 7.897425e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 531 564 - CA_Lyso_68 CG_Lyso_72 1 1.101273e-02 1.094042e-04 ; 0.463650 2.771380e-01 2.945298e-01 2.045150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 531 565 - CA_Lyso_68 OD1_Lyso_72 1 4.943610e-03 3.107375e-05 ; 0.429594 1.966232e-01 6.154313e-02 1.870275e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 531 566 - CA_Lyso_68 OD2_Lyso_72 1 4.943610e-03 3.107375e-05 ; 0.429594 1.966232e-01 6.154313e-02 1.870275e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 531 567 - CB_Lyso_68 CA_Lyso_69 1 0.000000e+00 3.471188e-05 ; 0.424985 -3.471188e-05 9.999984e-01 9.999989e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 532 539 - CB_Lyso_68 CB_Lyso_69 1 0.000000e+00 2.136556e-05 ; 0.408140 -2.136556e-05 7.814552e-01 5.203619e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 532 540 - CB_Lyso_68 CG_Lyso_69 1 0.000000e+00 3.443963e-05 ; 0.424706 -3.443963e-05 4.838880e-01 1.501545e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 532 541 - CB_Lyso_68 CD_Lyso_69 1 1.773299e-03 8.420669e-06 ; 0.409978 9.335920e-02 4.184915e-02 6.811867e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 532 542 - CB_Lyso_68 OE1_Lyso_69 1 8.296299e-04 1.084953e-06 ; 0.330690 1.585981e-01 3.563285e-02 1.631122e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 532 543 - CB_Lyso_68 NE2_Lyso_69 1 9.426284e-04 2.196085e-06 ; 0.364098 1.011514e-01 3.583745e-02 5.013155e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 532 544 - CB_Lyso_68 C_Lyso_69 1 0.000000e+00 1.207782e-04 ; 0.471519 -1.207782e-04 9.605175e-03 5.716379e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 532 545 - CB_Lyso_68 N_Lyso_71 1 0.000000e+00 4.896260e-06 ; 0.360985 -4.896260e-06 1.676500e-04 1.504730e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 532 555 - CB_Lyso_68 CA_Lyso_71 1 1.420442e-02 2.969222e-04 ; 0.524852 1.698808e-01 2.588579e-01 9.515115e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 532 556 - CB_Lyso_68 CB_Lyso_71 1 9.776229e-03 1.040636e-04 ; 0.469016 2.296063e-01 8.394022e-01 9.659175e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 532 557 - CB_Lyso_68 CG1_Lyso_71 1 4.283647e-03 2.705403e-05 ; 0.429935 1.695647e-01 1.768476e-01 6.540662e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 532 558 - CB_Lyso_68 CG2_Lyso_71 1 4.748902e-03 3.141009e-05 ; 0.433257 1.794970e-01 3.006022e-01 9.165070e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 532 559 - CB_Lyso_68 CA_Lyso_72 1 0.000000e+00 4.256852e-05 ; 0.432272 -4.256852e-05 1.438875e-04 2.817475e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 532 563 - CB_Lyso_68 CG_Lyso_72 1 7.031237e-03 6.181818e-05 ; 0.454305 1.999343e-01 6.563596e-02 1.179142e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 532 565 - CB_Lyso_68 OD1_Lyso_72 1 1.855140e-03 7.591364e-06 ; 0.399936 1.133375e-01 1.218513e-02 1.196718e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 532 566 - CB_Lyso_68 OD2_Lyso_72 1 1.855140e-03 7.591364e-06 ; 0.399936 1.133375e-01 1.218513e-02 1.196718e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 532 567 - CG_Lyso_68 O_Lyso_68 1 0.000000e+00 1.468392e-06 ; 0.326515 -1.468392e-06 8.070938e-01 6.958210e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 533 537 - CG_Lyso_68 N_Lyso_69 1 0.000000e+00 5.361088e-06 ; 0.363723 -5.361088e-06 5.023655e-01 8.284016e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 533 538 - CG_Lyso_68 CA_Lyso_69 1 0.000000e+00 3.415505e-05 ; 0.424412 -3.415505e-05 1.164225e-01 4.685700e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 533 539 - CG_Lyso_68 CB_Lyso_69 1 0.000000e+00 3.353368e-05 ; 0.423763 -3.353368e-05 1.302946e-02 5.725284e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 533 540 - CG_Lyso_68 CG_Lyso_69 1 0.000000e+00 1.106109e-05 ; 0.386352 -1.106109e-05 2.673603e-02 3.880121e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 533 541 - CG_Lyso_68 CD_Lyso_69 1 0.000000e+00 3.230579e-05 ; 0.422448 -3.230579e-05 8.404405e-03 2.532467e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 533 542 - CG_Lyso_68 OE1_Lyso_69 1 4.508800e-04 6.302367e-07 ; 0.334380 8.064144e-02 6.452250e-03 6.724775e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 533 543 - CG_Lyso_68 NE2_Lyso_69 1 0.000000e+00 3.990290e-06 ; 0.354882 -3.990290e-06 9.270862e-03 3.210445e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 533 544 - CG_Lyso_68 CB_Lyso_71 1 8.288882e-03 6.912222e-05 ; 0.450319 2.484931e-01 3.944547e-01 3.143892e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 533 557 - CG_Lyso_68 CG1_Lyso_71 1 2.915126e-03 1.239156e-05 ; 0.402480 1.714466e-01 1.056700e-01 3.767745e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 533 558 - CG_Lyso_68 CG2_Lyso_71 1 3.403764e-03 1.500500e-05 ; 0.404930 1.930292e-01 1.864503e-01 4.369457e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 533 559 - CG_Lyso_68 N_Lyso_72 1 0.000000e+00 2.875710e-06 ; 0.345326 -2.875710e-06 3.350000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 533 562 - CG_Lyso_68 CA_Lyso_72 1 0.000000e+00 1.841424e-05 ; 0.403115 -1.841424e-05 8.892250e-05 4.285000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 533 563 - CG_Lyso_68 CG_Lyso_72 1 2.523945e-03 1.139421e-05 ; 0.406538 1.397706e-01 2.037315e-02 8.624100e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 533 565 - CG_Lyso_68 OD1_Lyso_72 1 6.568064e-04 1.198749e-06 ; 0.349582 8.996768e-02 7.735200e-03 1.075260e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 533 566 - CG_Lyso_68 OD2_Lyso_72 1 6.568064e-04 1.198749e-06 ; 0.349582 8.996768e-02 7.735200e-03 1.075260e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 533 567 - OD1_Lyso_68 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 534 - OD1_Lyso_68 C_Lyso_68 1 0.000000e+00 1.269327e-06 ; 0.322575 -1.269327e-06 9.310331e-01 6.814397e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 534 536 - OD1_Lyso_68 O_Lyso_68 1 0.000000e+00 2.858366e-06 ; 0.345152 -2.858366e-06 9.458141e-01 5.505031e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 534 537 - OD1_Lyso_68 N_Lyso_69 1 0.000000e+00 1.097896e-06 ; 0.318699 -1.097896e-06 4.771205e-02 2.991046e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 534 538 - OD1_Lyso_68 CA_Lyso_69 1 0.000000e+00 7.176645e-06 ; 0.372672 -7.176645e-06 4.271833e-02 2.493135e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 534 539 - OD1_Lyso_68 CB_Lyso_69 1 0.000000e+00 7.400074e-06 ; 0.373625 -7.400074e-06 1.603600e-02 3.319758e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 534 540 - OD1_Lyso_68 CG_Lyso_69 1 0.000000e+00 2.454247e-06 ; 0.340795 -2.454247e-06 2.153800e-02 2.723126e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 534 541 - OD1_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.382009e-06 ; 0.339948 -2.382009e-06 7.474425e-03 3.695352e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 534 542 - OD1_Lyso_68 OE1_Lyso_69 1 0.000000e+00 2.429284e-06 ; 0.340505 -2.429284e-06 1.322654e-02 6.225587e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 534 543 - OD1_Lyso_68 NE2_Lyso_69 1 0.000000e+00 8.444443e-08 ; 0.257364 -8.444443e-08 6.751547e-03 3.511392e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 534 544 - OD1_Lyso_68 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 546 - OD1_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 551 - OD1_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 552 - OD1_Lyso_68 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 554 - OD1_Lyso_68 CA_Lyso_71 1 2.557075e-03 2.011298e-05 ; 0.445953 8.127380e-02 7.041872e-03 1.449870e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 534 556 - OD1_Lyso_68 CB_Lyso_71 1 3.177714e-03 9.054902e-06 ; 0.376526 2.787956e-01 3.926022e-01 1.735872e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 534 557 - OD1_Lyso_68 CG1_Lyso_71 1 1.169633e-03 1.541948e-06 ; 0.331134 2.218040e-01 1.864684e-01 2.497272e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 534 558 - OD1_Lyso_68 CG2_Lyso_71 1 1.027725e-03 1.249165e-06 ; 0.326681 2.113848e-01 2.269996e-01 3.722850e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 534 559 - OD1_Lyso_68 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 561 - OD1_Lyso_68 N_Lyso_72 1 0.000000e+00 7.881870e-07 ; 0.310017 -7.881870e-07 1.925500e-05 1.384450e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 534 562 - OD1_Lyso_68 CA_Lyso_72 1 0.000000e+00 5.328843e-06 ; 0.363540 -5.328843e-06 2.070975e-04 2.499825e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 534 563 - OD1_Lyso_68 CG_Lyso_72 1 1.134048e-03 3.149500e-06 ; 0.374917 1.020848e-01 9.790417e-03 2.501650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 534 565 - OD1_Lyso_68 OD1_Lyso_72 1 1.126799e-03 2.400446e-06 ; 0.358708 1.322333e-01 4.440813e-02 3.394295e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 534 566 - OD1_Lyso_68 OD2_Lyso_72 1 1.126799e-03 2.400446e-06 ; 0.358708 1.322333e-01 4.440813e-02 3.394295e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 534 567 - OD1_Lyso_68 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 569 - OD1_Lyso_68 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 574 - OD1_Lyso_68 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 579 - OD1_Lyso_68 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 586 - OD1_Lyso_68 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 597 - OD1_Lyso_68 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 601 - OD1_Lyso_68 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 609 - OD1_Lyso_68 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 617 - OD1_Lyso_68 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 628 - OD1_Lyso_68 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 633 - OD1_Lyso_68 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 636 - OD1_Lyso_68 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 641 - OD1_Lyso_68 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 650 - OD1_Lyso_68 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 658 - OD1_Lyso_68 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 667 - OD1_Lyso_68 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 674 - OD1_Lyso_68 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 681 - OD1_Lyso_68 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 693 - OD1_Lyso_68 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 698 - OD1_Lyso_68 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 699 - OD1_Lyso_68 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 701 - OD1_Lyso_68 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 707 - OD1_Lyso_68 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 715 - OD1_Lyso_68 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 720 - OD1_Lyso_68 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 721 - OD1_Lyso_68 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 723 - OD1_Lyso_68 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 728 - OD1_Lyso_68 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 735 - OD1_Lyso_68 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 746 - OD1_Lyso_68 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 757 - OD1_Lyso_68 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 762 - OD1_Lyso_68 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 767 - OD1_Lyso_68 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 772 - OD1_Lyso_68 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 780 - OD1_Lyso_68 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 785 - OD1_Lyso_68 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 788 - OD1_Lyso_68 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 796 - OD1_Lyso_68 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 803 - OD1_Lyso_68 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 814 - OD1_Lyso_68 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 820 - OD1_Lyso_68 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 823 - OD1_Lyso_68 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 831 - OD1_Lyso_68 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 835 - OD1_Lyso_68 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 841 - OD1_Lyso_68 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 842 - OD1_Lyso_68 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 844 - OD1_Lyso_68 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 851 - OD1_Lyso_68 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 855 - OD1_Lyso_68 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 862 - OD1_Lyso_68 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 867 - OD1_Lyso_68 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 871 - OD1_Lyso_68 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 882 - OD1_Lyso_68 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 889 - OD1_Lyso_68 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 894 - OD1_Lyso_68 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 897 - OD1_Lyso_68 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 903 - OD1_Lyso_68 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 911 - OD1_Lyso_68 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 922 - OD1_Lyso_68 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 930 - OD1_Lyso_68 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 938 - OD1_Lyso_68 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 944 - OD1_Lyso_68 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 947 - OD1_Lyso_68 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 953 - OD1_Lyso_68 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 956 - OD1_Lyso_68 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 965 - OD1_Lyso_68 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 976 - OD1_Lyso_68 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 990 - OD1_Lyso_68 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 995 - OD1_Lyso_68 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 996 - OD1_Lyso_68 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 998 - OD1_Lyso_68 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1004 - OD1_Lyso_68 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1005 - OD1_Lyso_68 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1007 - OD1_Lyso_68 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1012 - OD1_Lyso_68 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1017 - OD1_Lyso_68 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1024 - OD1_Lyso_68 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1029 - OD1_Lyso_68 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1032 - OD1_Lyso_68 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1040 - OD1_Lyso_68 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1045 - OD1_Lyso_68 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1054 - OD1_Lyso_68 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1060 - OD1_Lyso_68 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1071 - OD1_Lyso_68 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1085 - OD1_Lyso_68 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1097 - OD1_Lyso_68 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1102 - OD1_Lyso_68 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1105 - OD1_Lyso_68 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1111 - OD1_Lyso_68 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1114 - OD1_Lyso_68 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1121 - OD1_Lyso_68 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1128 - OD1_Lyso_68 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1133 - OD1_Lyso_68 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1136 - OD1_Lyso_68 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1147 - OD1_Lyso_68 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1152 - OD1_Lyso_68 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1161 - OD1_Lyso_68 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1172 - OD1_Lyso_68 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1179 - OD1_Lyso_68 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1187 - OD1_Lyso_68 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1194 - OD1_Lyso_68 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1201 - OD1_Lyso_68 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1206 - OD1_Lyso_68 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1217 - OD1_Lyso_68 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1224 - OD1_Lyso_68 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1228 - OD1_Lyso_68 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1235 - OD1_Lyso_68 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1249 - OD1_Lyso_68 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1254 - OD1_Lyso_68 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1255 - OD1_Lyso_68 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1257 - OD1_Lyso_68 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1262 - OD1_Lyso_68 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 534 1274 - OD1_Lyso_68 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1283 - OD1_Lyso_68 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 534 1284 - ND2_Lyso_68 C_Lyso_68 1 0.000000e+00 4.264298e-06 ; 0.356851 -4.264298e-06 7.916650e-01 9.440752e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 535 536 - ND2_Lyso_68 O_Lyso_68 1 0.000000e+00 1.247324e-06 ; 0.322106 -1.247324e-06 1.011089e-01 2.551651e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 535 537 - ND2_Lyso_68 N_Lyso_69 1 0.000000e+00 3.445220e-06 ; 0.350565 -3.445220e-06 6.993611e-02 4.077362e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 535 538 - ND2_Lyso_68 CA_Lyso_69 1 0.000000e+00 3.216830e-05 ; 0.422298 -3.216830e-05 6.093687e-02 3.042147e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 535 539 - ND2_Lyso_68 CB_Lyso_69 1 0.000000e+00 2.813137e-05 ; 0.417605 -2.813137e-05 9.258240e-03 4.292564e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 535 540 - ND2_Lyso_68 CG_Lyso_69 1 0.000000e+00 2.398448e-05 ; 0.412092 -2.398448e-05 2.136970e-02 3.069078e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 535 541 - ND2_Lyso_68 CD_Lyso_69 1 0.000000e+00 1.489637e-06 ; 0.326906 -1.489637e-06 1.000170e-02 6.978237e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 535 542 - ND2_Lyso_68 OE1_Lyso_69 1 0.000000e+00 1.337982e-07 ; 0.267426 -1.337982e-07 8.173997e-03 2.426940e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 535 543 - ND2_Lyso_68 NE2_Lyso_69 1 0.000000e+00 8.671320e-07 ; 0.312493 -8.671320e-07 1.085315e-02 5.115152e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 535 544 - ND2_Lyso_68 CA_Lyso_71 1 0.000000e+00 7.682760e-06 ; 0.374794 -7.682760e-06 2.333030e-03 6.550340e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 535 556 - ND2_Lyso_68 CB_Lyso_71 1 1.606456e-03 7.099607e-06 ; 0.405099 9.087474e-02 3.872868e-02 6.615970e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 535 557 - ND2_Lyso_68 CG1_Lyso_71 1 0.000000e+00 7.555196e-06 ; 0.374272 -7.555196e-06 2.068871e-02 5.381925e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 535 558 - ND2_Lyso_68 CG2_Lyso_71 1 8.625866e-04 2.502557e-06 ; 0.377656 7.432954e-02 2.820028e-02 6.645670e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 535 559 - ND2_Lyso_68 C_Lyso_71 1 0.000000e+00 4.156557e-06 ; 0.356091 -4.156557e-06 2.541250e-05 4.491375e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 535 560 - ND2_Lyso_68 N_Lyso_72 1 0.000000e+00 1.764580e-06 ; 0.331553 -1.764580e-06 4.354325e-04 2.499225e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 535 562 - ND2_Lyso_68 CB_Lyso_72 1 3.074349e-03 2.124627e-05 ; 0.436437 1.112151e-01 1.169247e-02 1.280965e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 535 564 - ND2_Lyso_68 CG_Lyso_72 1 4.862099e-04 6.586977e-07 ; 0.332642 8.972252e-02 2.534806e-02 4.428290e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 535 565 - ND2_Lyso_68 OD1_Lyso_72 1 1.602619e-04 7.046246e-08 ; 0.275754 9.112607e-02 1.832299e-02 3.114832e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 535 566 - ND2_Lyso_68 OD2_Lyso_72 1 1.602619e-04 7.046246e-08 ; 0.275754 9.112607e-02 1.832299e-02 3.114832e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 535 567 - C_Lyso_68 CG_Lyso_69 1 0.000000e+00 2.491382e-05 ; 0.413400 -2.491382e-05 9.999572e-01 9.995608e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 536 541 - C_Lyso_68 CD_Lyso_69 1 0.000000e+00 1.147738e-06 ; 0.319880 -1.147738e-06 2.100680e-01 1.196239e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 536 542 - C_Lyso_68 OE1_Lyso_69 1 5.574302e-04 6.721016e-07 ; 0.326243 1.155809e-01 1.344727e-01 1.420859e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 536 543 - C_Lyso_68 NE2_Lyso_69 1 0.000000e+00 4.717475e-07 ; 0.297036 -4.717475e-07 7.244693e-02 3.772782e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 536 544 - C_Lyso_68 O_Lyso_69 1 0.000000e+00 5.553942e-06 ; 0.364796 -5.553942e-06 9.985184e-01 8.907722e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 536 546 - C_Lyso_68 N_Lyso_70 1 0.000000e+00 8.832361e-07 ; 0.312973 -8.832361e-07 1.000000e+00 9.309302e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 536 547 - C_Lyso_68 CA_Lyso_70 1 0.000000e+00 4.204200e-06 ; 0.356429 -4.204200e-06 1.000000e+00 7.080649e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 536 548 - C_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.265602e-05 ; 0.390713 -1.265602e-05 2.593696e-01 1.022046e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 536 549 - C_Lyso_68 C_Lyso_70 1 3.446780e-03 1.647648e-05 ; 0.410433 1.802613e-01 9.389210e-01 2.820449e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 536 553 - C_Lyso_68 N_Lyso_71 1 2.133233e-03 3.471865e-06 ; 0.342968 3.276829e-01 9.985275e-01 1.706360e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 536 555 - C_Lyso_68 CA_Lyso_71 1 5.172555e-03 2.206928e-05 ; 0.402730 3.030833e-01 9.995895e-01 2.755982e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 536 556 - C_Lyso_68 CB_Lyso_71 1 3.639086e-03 1.149269e-05 ; 0.383035 2.880734e-01 9.993787e-01 3.689300e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 536 557 - C_Lyso_68 CG1_Lyso_71 1 2.688878e-03 7.580743e-06 ; 0.375858 2.384352e-01 2.804073e-01 2.717682e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 536 558 - C_Lyso_68 CG2_Lyso_71 1 3.029778e-03 9.543471e-06 ; 0.382868 2.404668e-01 6.194915e-01 5.771490e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 536 559 - C_Lyso_68 C_Lyso_71 1 7.463508e-03 4.350562e-05 ; 0.424229 3.200963e-01 6.790673e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 536 560 - C_Lyso_68 N_Lyso_72 1 3.131840e-03 7.225977e-06 ; 0.363510 3.393458e-01 9.873598e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 536 562 - C_Lyso_68 CA_Lyso_72 1 1.070400e-02 8.439661e-05 ; 0.446132 3.393962e-01 9.883274e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 536 563 - C_Lyso_68 CB_Lyso_72 1 5.879752e-03 2.546524e-05 ; 0.403737 3.393989e-01 9.883788e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 536 564 - C_Lyso_68 CG_Lyso_72 1 3.160486e-03 8.640355e-06 ; 0.373935 2.890123e-01 3.710286e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 536 565 - C_Lyso_68 OD1_Lyso_72 1 1.901576e-03 3.779217e-06 ; 0.354580 2.392025e-01 1.408519e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 536 566 - C_Lyso_68 OD2_Lyso_72 1 1.901576e-03 3.779217e-06 ; 0.354580 2.392025e-01 1.408519e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 536 567 - O_Lyso_68 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 537 - O_Lyso_68 CB_Lyso_69 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999387e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 537 540 - O_Lyso_68 CG_Lyso_69 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 4.051235e-01 6.611569e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 537 541 - O_Lyso_68 CD_Lyso_69 1 0.000000e+00 1.481366e-06 ; 0.326755 -1.481366e-06 6.833558e-02 3.346767e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 542 - O_Lyso_68 OE1_Lyso_69 1 0.000000e+00 2.964704e-06 ; 0.346204 -2.964704e-06 2.349874e-01 6.297168e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 537 543 - O_Lyso_68 NE2_Lyso_69 1 0.000000e+00 2.242988e-07 ; 0.279192 -2.242988e-07 3.826215e-02 2.362608e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 537 544 - O_Lyso_68 C_Lyso_69 1 0.000000e+00 6.234630e-07 ; 0.304019 -6.234630e-07 9.999942e-01 9.770657e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 545 - O_Lyso_68 O_Lyso_69 1 0.000000e+00 4.212954e-06 ; 0.356491 -4.212954e-06 9.999977e-01 8.525650e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 537 546 - O_Lyso_68 N_Lyso_70 1 0.000000e+00 2.059225e-06 ; 0.335847 -2.059225e-06 9.905188e-01 5.517754e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 537 547 - O_Lyso_68 CA_Lyso_70 1 0.000000e+00 5.745158e-06 ; 0.365827 -5.745158e-06 9.673884e-01 4.023624e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 537 548 - O_Lyso_68 CB_Lyso_70 1 0.000000e+00 2.750948e-06 ; 0.344052 -2.750948e-06 5.787250e-05 1.008175e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 537 549 - O_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 551 - O_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 552 - O_Lyso_68 C_Lyso_70 1 1.930300e-03 4.806140e-06 ; 0.368153 1.938177e-01 7.130345e-01 1.645568e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 553 - O_Lyso_68 O_Lyso_70 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.510586e-01 6.388846e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 537 554 - O_Lyso_68 N_Lyso_71 1 8.730764e-04 5.630477e-07 ; 0.293933 3.384537e-01 9.703801e-01 1.209087e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 537 555 - O_Lyso_68 CA_Lyso_71 1 1.660717e-03 2.316074e-06 ; 0.334254 2.977001e-01 9.948740e-01 3.045677e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 537 556 - O_Lyso_68 CB_Lyso_71 1 1.327869e-03 1.536432e-06 ; 0.324011 2.869043e-01 9.937928e-01 3.753035e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 537 557 - O_Lyso_68 CG1_Lyso_71 1 1.348333e-03 1.901777e-06 ; 0.334883 2.389873e-01 5.819029e-01 5.579525e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 537 558 - O_Lyso_68 CG2_Lyso_71 1 9.003609e-04 8.795812e-07 ; 0.315000 2.304079e-01 4.156283e-01 4.708747e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 537 559 - O_Lyso_68 C_Lyso_71 1 1.970096e-03 2.873435e-06 ; 0.336759 3.376864e-01 9.560073e-01 5.482500e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 560 - O_Lyso_68 O_Lyso_71 1 7.801826e-03 5.230247e-05 ; 0.434231 2.909446e-01 3.852356e-01 5.437150e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 537 561 - O_Lyso_68 N_Lyso_72 1 4.063189e-04 1.214453e-07 ; 0.258574 3.398548e-01 9.971812e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 537 562 - O_Lyso_68 CA_Lyso_72 1 2.119175e-03 3.302945e-06 ; 0.340504 3.399165e-01 9.983774e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 537 563 - O_Lyso_68 CB_Lyso_72 1 1.015633e-03 7.585655e-07 ; 0.301215 3.399540e-01 9.991065e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 537 564 - O_Lyso_68 CG_Lyso_72 1 5.323331e-04 2.393638e-07 ; 0.276787 2.959706e-01 4.247864e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 565 - O_Lyso_68 OD1_Lyso_72 1 7.319381e-04 4.561008e-07 ; 0.292257 2.936486e-01 4.060331e-01 8.636775e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 537 566 - O_Lyso_68 OD2_Lyso_72 1 7.319381e-04 4.561008e-07 ; 0.292257 2.936486e-01 4.060331e-01 8.636775e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 537 567 - O_Lyso_68 C_Lyso_72 1 0.000000e+00 9.217165e-07 ; 0.314087 -9.217165e-07 6.304050e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 537 568 - O_Lyso_68 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 569 - O_Lyso_68 N_Lyso_73 1 0.000000e+00 6.836829e-07 ; 0.306364 -6.836829e-07 8.123750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 537 570 - O_Lyso_68 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 574 - O_Lyso_68 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 579 - O_Lyso_68 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 586 - O_Lyso_68 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 597 - O_Lyso_68 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 601 - O_Lyso_68 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 609 - O_Lyso_68 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 617 - O_Lyso_68 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 628 - O_Lyso_68 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 633 - O_Lyso_68 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 636 - O_Lyso_68 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 641 - O_Lyso_68 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 650 - O_Lyso_68 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 658 - O_Lyso_68 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 667 - O_Lyso_68 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 674 - O_Lyso_68 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 681 - O_Lyso_68 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 693 - O_Lyso_68 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 698 - O_Lyso_68 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 699 - O_Lyso_68 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 701 - O_Lyso_68 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 707 - O_Lyso_68 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 715 - O_Lyso_68 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 720 - O_Lyso_68 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 721 - O_Lyso_68 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 723 - O_Lyso_68 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 728 - O_Lyso_68 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 735 - O_Lyso_68 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 746 - O_Lyso_68 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 757 - O_Lyso_68 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 762 - O_Lyso_68 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 767 - O_Lyso_68 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 772 - O_Lyso_68 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 780 - O_Lyso_68 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 785 - O_Lyso_68 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 788 - O_Lyso_68 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 796 - O_Lyso_68 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 803 - O_Lyso_68 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 814 - O_Lyso_68 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 820 - O_Lyso_68 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 823 - O_Lyso_68 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 831 - O_Lyso_68 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 835 - O_Lyso_68 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 841 - O_Lyso_68 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 842 - O_Lyso_68 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 844 - O_Lyso_68 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 851 - O_Lyso_68 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 855 - O_Lyso_68 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 862 - O_Lyso_68 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 867 - O_Lyso_68 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 871 - O_Lyso_68 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 882 - O_Lyso_68 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 889 - O_Lyso_68 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 894 - O_Lyso_68 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 897 - O_Lyso_68 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 903 - O_Lyso_68 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 911 - O_Lyso_68 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 922 - O_Lyso_68 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 930 - O_Lyso_68 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 938 - O_Lyso_68 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 944 - O_Lyso_68 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 947 - O_Lyso_68 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 953 - O_Lyso_68 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 956 - O_Lyso_68 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 965 - O_Lyso_68 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 976 - O_Lyso_68 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 990 - O_Lyso_68 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 995 - O_Lyso_68 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 996 - O_Lyso_68 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 998 - O_Lyso_68 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1004 - O_Lyso_68 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1005 - O_Lyso_68 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1007 - O_Lyso_68 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1012 - O_Lyso_68 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1017 - O_Lyso_68 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1024 - O_Lyso_68 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1029 - O_Lyso_68 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1032 - O_Lyso_68 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1040 - O_Lyso_68 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1045 - O_Lyso_68 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1054 - O_Lyso_68 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1060 - O_Lyso_68 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1071 - O_Lyso_68 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1085 - O_Lyso_68 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1097 - O_Lyso_68 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1102 - O_Lyso_68 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1105 - O_Lyso_68 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1111 - O_Lyso_68 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1114 - O_Lyso_68 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1121 - O_Lyso_68 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1128 - O_Lyso_68 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1133 - O_Lyso_68 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1136 - O_Lyso_68 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1147 - O_Lyso_68 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1152 - O_Lyso_68 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1161 - O_Lyso_68 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1172 - O_Lyso_68 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1179 - O_Lyso_68 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1187 - O_Lyso_68 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1194 - O_Lyso_68 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1201 - O_Lyso_68 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1206 - O_Lyso_68 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1217 - O_Lyso_68 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1224 - O_Lyso_68 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1228 - O_Lyso_68 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1235 - O_Lyso_68 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1249 - O_Lyso_68 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1254 - O_Lyso_68 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1255 - O_Lyso_68 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1257 - O_Lyso_68 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1262 - O_Lyso_68 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 537 1274 - O_Lyso_68 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1283 - O_Lyso_68 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 537 1284 - N_Lyso_69 CD_Lyso_69 1 0.000000e+00 8.115554e-07 ; 0.310773 -8.115554e-07 7.966632e-01 6.733163e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 538 542 - N_Lyso_69 OE1_Lyso_69 1 3.040466e-04 2.104723e-07 ; 0.297424 1.098058e-01 2.351119e-01 2.779471e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 538 543 - N_Lyso_69 NE2_Lyso_69 1 0.000000e+00 6.058121e-07 ; 0.303292 -6.058121e-07 2.776042e-01 1.352006e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 538 544 - N_Lyso_69 CA_Lyso_70 1 0.000000e+00 3.996086e-06 ; 0.354925 -3.996086e-06 9.999955e-01 9.999682e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 538 548 - N_Lyso_69 CB_Lyso_70 1 0.000000e+00 6.139807e-06 ; 0.367857 -6.139807e-06 4.481119e-01 1.688222e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 538 549 - N_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.601330e-06 ; 0.328882 -1.601330e-06 5.303500e-05 3.474423e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 538 550 - N_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.501112e-07 ; 0.308741 -7.501112e-07 2.075000e-07 1.980455e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 538 551 - N_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.501112e-07 ; 0.308741 -7.501112e-07 2.075000e-07 1.980455e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 538 552 - N_Lyso_69 C_Lyso_70 1 2.112341e-03 1.050641e-05 ; 0.413157 1.061729e-01 3.652779e-01 4.634374e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 538 553 - N_Lyso_69 N_Lyso_71 1 3.524130e-03 1.096172e-05 ; 0.382065 2.832469e-01 7.129225e-01 2.890787e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 538 555 - N_Lyso_69 CA_Lyso_71 1 1.266060e-02 1.265816e-04 ; 0.464144 3.165759e-01 6.341365e-01 9.778750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 538 556 - N_Lyso_69 CB_Lyso_71 1 1.097247e-02 1.090357e-04 ; 0.463672 2.760453e-01 4.249398e-01 1.982067e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 538 557 - N_Lyso_69 CG1_Lyso_71 1 2.815600e-03 1.814444e-05 ; 0.431382 1.092291e-01 1.469977e-02 1.757390e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 538 558 - N_Lyso_69 CG2_Lyso_71 1 1.934005e-03 1.254793e-05 ; 0.431869 7.452176e-02 1.527996e-02 3.587437e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 538 559 - N_Lyso_69 N_Lyso_72 1 2.855575e-03 1.079482e-05 ; 0.394688 1.888477e-01 5.290731e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 538 562 - N_Lyso_69 CA_Lyso_72 1 1.162481e-02 1.287437e-04 ; 0.472125 2.624134e-01 2.211970e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 538 563 - N_Lyso_69 CB_Lyso_72 1 7.643707e-03 4.612469e-05 ; 0.426683 3.166756e-01 6.353670e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 538 564 - N_Lyso_69 CG_Lyso_72 1 3.422214e-03 1.387269e-05 ; 0.399309 2.110541e-01 8.147960e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 538 565 - N_Lyso_69 OD1_Lyso_72 1 8.622306e-04 1.434258e-06 ; 0.344218 1.295864e-01 1.671294e-02 5.607500e-06 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 538 566 - N_Lyso_69 OD2_Lyso_72 1 8.622306e-04 1.434258e-06 ; 0.344218 1.295864e-01 1.671294e-02 5.607500e-06 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 538 567 - CA_Lyso_69 OE1_Lyso_69 1 0.000000e+00 5.708104e-07 ; 0.301792 -5.708104e-07 9.999566e-01 9.935631e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 539 543 - CA_Lyso_69 NE2_Lyso_69 1 0.000000e+00 2.049277e-06 ; 0.335712 -2.049277e-06 1.000000e+00 9.999995e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 539 544 - CA_Lyso_69 CB_Lyso_70 1 0.000000e+00 4.729421e-05 ; 0.436081 -4.729421e-05 9.999982e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 539 549 - CA_Lyso_69 CG_Lyso_70 1 0.000000e+00 2.450285e-05 ; 0.412827 -2.450285e-05 9.929354e-01 7.712281e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 539 550 - CA_Lyso_69 OD1_Lyso_70 1 0.000000e+00 1.052777e-05 ; 0.384764 -1.052777e-05 2.754975e-01 2.901628e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 539 551 - CA_Lyso_69 OD2_Lyso_70 1 0.000000e+00 1.052777e-05 ; 0.384764 -1.052777e-05 2.754975e-01 2.901628e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 539 552 - CA_Lyso_69 C_Lyso_70 1 0.000000e+00 1.174957e-05 ; 0.388301 -1.174957e-05 9.999980e-01 9.999845e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 539 553 - CA_Lyso_69 O_Lyso_70 1 0.000000e+00 6.870353e-05 ; 0.449864 -6.870353e-05 4.456363e-02 7.930939e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 539 554 - CA_Lyso_69 N_Lyso_71 1 0.000000e+00 3.922555e-06 ; 0.354376 -3.922555e-06 9.999972e-01 4.386044e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 539 555 - CA_Lyso_69 CA_Lyso_71 1 0.000000e+00 2.214748e-05 ; 0.409365 -2.214748e-05 1.000000e+00 4.373891e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 539 556 - CA_Lyso_69 CB_Lyso_71 1 7.447166e-03 1.629111e-04 ; 0.528843 8.510818e-02 9.528001e-01 1.820796e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 539 557 - CA_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.091001e-04 ; 0.467540 -1.091001e-04 4.928318e-02 9.656445e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 539 558 - CA_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.386582e-04 ; 0.476975 -1.386582e-04 4.838036e-02 1.348573e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 539 559 - CA_Lyso_69 C_Lyso_71 1 9.081756e-03 1.116681e-04 ; 0.480426 1.846505e-01 7.770749e-01 2.143310e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 539 560 - CA_Lyso_69 N_Lyso_72 1 5.051541e-03 2.026490e-05 ; 0.398615 3.148062e-01 9.993257e-01 2.193622e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 539 562 - CA_Lyso_69 CA_Lyso_72 1 7.978068e-03 6.150525e-05 ; 0.444463 2.587160e-01 9.999489e-01 6.533045e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 539 563 - CA_Lyso_69 CB_Lyso_72 1 3.209151e-03 8.935414e-06 ; 0.375077 2.881414e-01 9.999364e-01 3.686477e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 539 564 - CA_Lyso_69 CG_Lyso_72 1 6.300310e-03 3.023180e-05 ; 0.410693 3.282463e-01 8.416263e-01 1.422565e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 539 565 - CA_Lyso_69 OD1_Lyso_72 1 1.490157e-03 2.149634e-06 ; 0.336141 2.582497e-01 2.119377e-01 1.397280e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 539 566 - CA_Lyso_69 OD2_Lyso_72 1 1.490157e-03 2.149634e-06 ; 0.336141 2.582497e-01 2.119377e-01 1.397280e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 539 567 - CA_Lyso_69 C_Lyso_72 1 1.627179e-02 2.207312e-04 ; 0.488358 2.998797e-01 4.583352e-01 3.064000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 539 568 - CA_Lyso_69 N_Lyso_73 1 1.184950e-02 1.067345e-04 ; 0.456143 3.288781e-01 8.055180e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 539 570 - CA_Lyso_69 CA_Lyso_73 1 3.707230e-02 1.041104e-03 ; 0.551325 3.300237e-01 8.236630e-01 7.008500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 539 571 - CA_Lyso_69 CB_Lyso_73 1 2.208742e-02 3.965452e-04 ; 0.511711 3.075653e-01 5.322161e-01 5.772625e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 539 572 - CA_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.009624e-05 ; 0.383425 -1.009624e-05 1.433125e-04 2.457522e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 539 593 - CA_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.086417e-02 5.879888e-02 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 539 594 - CA_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.086417e-02 5.879888e-02 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 539 595 - CB_Lyso_69 CA_Lyso_70 1 0.000000e+00 3.532983e-05 ; 0.425610 -3.532983e-05 9.999957e-01 9.999832e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 540 548 - CB_Lyso_69 CB_Lyso_70 1 0.000000e+00 1.954292e-05 ; 0.405119 -1.954292e-05 8.058705e-01 5.039935e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 540 549 - CB_Lyso_69 CG_Lyso_70 1 2.711348e-03 2.373916e-05 ; 0.453990 7.741858e-02 3.644027e-01 8.086860e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 540 550 - CB_Lyso_69 OD1_Lyso_70 1 0.000000e+00 5.960299e-06 ; 0.366949 -5.960299e-06 1.242134e-01 3.580441e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 540 551 - CB_Lyso_69 OD2_Lyso_70 1 0.000000e+00 5.960299e-06 ; 0.366949 -5.960299e-06 1.242134e-01 3.580441e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 540 552 - CB_Lyso_69 C_Lyso_70 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.107637e-03 6.886003e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 540 553 - CB_Lyso_69 N_Lyso_72 1 0.000000e+00 5.530035e-06 ; 0.364665 -5.530035e-06 7.989500e-05 2.241827e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 540 562 - CB_Lyso_69 CA_Lyso_72 1 1.355817e-02 2.925629e-04 ; 0.527638 1.570808e-01 1.827499e-01 8.616007e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 540 563 - CB_Lyso_69 CB_Lyso_72 1 1.073511e-02 1.069811e-04 ; 0.463892 2.693061e-01 6.297074e-01 3.348445e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 540 564 - CB_Lyso_69 CG_Lyso_72 1 4.072834e-03 3.065132e-05 ; 0.442682 1.352958e-01 3.791277e-02 2.730297e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 540 565 - CB_Lyso_69 OD1_Lyso_72 1 1.168353e-03 2.824441e-06 ; 0.366347 1.208247e-01 1.623946e-02 1.549545e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 540 566 - CB_Lyso_69 OD2_Lyso_72 1 1.168353e-03 2.824441e-06 ; 0.366347 1.208247e-01 1.623946e-02 1.549545e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 540 567 - CB_Lyso_69 N_Lyso_73 1 0.000000e+00 6.604111e-06 ; 0.370099 -6.604111e-06 6.945000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 540 570 - CB_Lyso_69 CA_Lyso_73 1 0.000000e+00 4.794304e-05 ; 0.436577 -4.794304e-05 4.709250e-05 5.201150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 540 571 - CB_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.475755e-05 ; 0.395747 -1.475755e-05 3.655925e-04 2.344247e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 540 572 - CB_Lyso_69 CZ_Lyso_76 1 0.000000e+00 5.563512e-06 ; 0.364848 -5.563512e-06 1.626250e-05 5.600557e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 540 593 - CB_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.531383e-06 ; 0.327660 -1.531383e-06 1.326182e-03 1.884496e-02 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 540 594 - CB_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.531383e-06 ; 0.327660 -1.531383e-06 1.326182e-03 1.884496e-02 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 540 595 - CG_Lyso_69 O_Lyso_69 1 0.000000e+00 3.836941e-06 ; 0.353725 -3.836941e-06 9.926988e-01 9.665610e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 541 546 - CG_Lyso_69 N_Lyso_70 1 0.000000e+00 1.548276e-05 ; 0.397332 -1.548276e-05 9.966627e-01 9.928323e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 541 547 - CG_Lyso_69 CA_Lyso_70 1 0.000000e+00 9.487693e-05 ; 0.462129 -9.487693e-05 5.986667e-01 8.303752e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 541 548 - CG_Lyso_69 CB_Lyso_70 1 0.000000e+00 6.377148e-05 ; 0.447080 -6.377148e-05 5.627116e-02 1.837891e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 541 549 - CG_Lyso_69 CG_Lyso_70 1 0.000000e+00 2.934045e-05 ; 0.419072 -2.934045e-05 5.485724e-02 4.391930e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 541 550 - CG_Lyso_69 OD1_Lyso_70 1 0.000000e+00 1.205857e-05 ; 0.389142 -1.205857e-05 3.350672e-02 2.403929e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 541 551 - CG_Lyso_69 OD2_Lyso_70 1 0.000000e+00 1.205857e-05 ; 0.389142 -1.205857e-05 3.350672e-02 2.403929e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 541 552 - CG_Lyso_69 N_Lyso_72 1 0.000000e+00 5.556681e-06 ; 0.364811 -5.556681e-06 4.568750e-05 2.202275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 541 562 - CG_Lyso_69 CA_Lyso_72 1 7.257585e-03 1.475696e-04 ; 0.522437 8.923337e-02 3.983067e-02 7.024895e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 541 563 - CG_Lyso_69 CB_Lyso_72 1 8.420195e-03 7.029981e-05 ; 0.450407 2.521333e-01 3.392170e-01 2.518875e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 541 564 - CG_Lyso_69 CG_Lyso_72 1 4.371222e-03 2.956808e-05 ; 0.434881 1.615558e-01 4.698860e-02 2.030722e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 541 565 - CG_Lyso_69 OD1_Lyso_72 1 9.447546e-04 1.834807e-06 ; 0.353220 1.216151e-01 2.567551e-02 2.412552e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 541 566 - CG_Lyso_69 OD2_Lyso_72 1 9.447546e-04 1.834807e-06 ; 0.353220 1.216151e-01 2.567551e-02 2.412552e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 541 567 - CG_Lyso_69 C_Lyso_72 1 0.000000e+00 1.128733e-05 ; 0.387004 -1.128733e-05 7.642500e-06 4.926750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 541 568 - CG_Lyso_69 N_Lyso_73 1 0.000000e+00 4.877690e-06 ; 0.360870 -4.877690e-06 1.549325e-04 3.808225e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 541 570 - CG_Lyso_69 CA_Lyso_73 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 5.817015e-03 1.569135e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 541 571 - CG_Lyso_69 CB_Lyso_73 1 5.316715e-03 6.680860e-05 ; 0.482168 1.057778e-01 1.980946e-02 2.532660e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 541 572 - CG_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.912953e-06 ; 0.333792 -1.912953e-06 1.163315e-03 8.213692e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 541 593 - CG_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.067283e-05 ; 0.385203 -1.067283e-05 1.286722e-02 1.978220e-02 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 541 594 - CG_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.067283e-05 ; 0.385203 -1.067283e-05 1.286722e-02 1.978220e-02 0.001403 0.001199 3.676082e-06 0.511074 True md_ensemble 541 595 - CD_Lyso_69 C_Lyso_69 1 0.000000e+00 7.198642e-07 ; 0.307684 -7.198642e-07 6.658680e-01 7.041511e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 542 545 - CD_Lyso_69 O_Lyso_69 1 0.000000e+00 2.651461e-07 ; 0.283111 -2.651461e-07 2.033244e-01 1.086430e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 542 546 - CD_Lyso_69 N_Lyso_70 1 0.000000e+00 1.196664e-06 ; 0.320995 -1.196664e-06 1.453377e-02 8.763718e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 542 547 - CD_Lyso_69 CA_Lyso_70 1 0.000000e+00 2.777177e-05 ; 0.417158 -2.777177e-05 5.271990e-03 6.142695e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 542 548 - CD_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.685500e-06 ; 0.374806 -7.685500e-06 7.207525e-04 2.954372e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 542 549 - CD_Lyso_69 CG_Lyso_70 1 0.000000e+00 3.256622e-06 ; 0.348924 -3.256622e-06 9.528225e-04 5.083132e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 542 550 - CD_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.893398e-07 ; 0.310055 -7.893398e-07 1.211550e-03 3.960965e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 542 551 - CD_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.893398e-07 ; 0.310055 -7.893398e-07 1.211550e-03 3.960965e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 542 552 - CD_Lyso_69 CA_Lyso_72 1 6.553883e-03 7.707886e-05 ; 0.476877 1.393163e-01 6.119745e-02 4.075715e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 542 563 - CD_Lyso_69 CB_Lyso_72 1 2.491750e-03 6.335003e-06 ; 0.369437 2.450204e-01 2.200790e-01 1.876617e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 542 564 - CD_Lyso_69 CG_Lyso_72 1 2.396085e-03 6.598579e-06 ; 0.374390 2.175175e-01 1.138645e-01 1.657480e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 542 565 - CD_Lyso_69 OD1_Lyso_72 1 8.163324e-04 9.693288e-07 ; 0.325412 1.718711e-01 4.861305e-02 1.719085e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 542 566 - CD_Lyso_69 OD2_Lyso_72 1 8.163324e-04 9.693288e-07 ; 0.325412 1.718711e-01 4.861305e-02 1.719085e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 542 567 - CD_Lyso_69 C_Lyso_72 1 0.000000e+00 3.549375e-06 ; 0.351436 -3.549375e-06 1.197000e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 542 568 - CD_Lyso_69 N_Lyso_73 1 0.000000e+00 1.725062e-06 ; 0.330928 -1.725062e-06 5.196600e-04 9.676750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 542 570 - CD_Lyso_69 CB_Lyso_73 1 0.000000e+00 5.132097e-06 ; 0.362403 -5.132097e-06 2.090430e-03 3.688805e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 542 572 - CD_Lyso_69 CD_Lyso_76 1 0.000000e+00 1.056314e-05 ; 0.384872 -1.056314e-05 1.344250e-05 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 542 591 - CD_Lyso_69 NE_Lyso_76 1 0.000000e+00 2.691663e-06 ; 0.343427 -2.691663e-06 6.117500e-06 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 542 592 - CD_Lyso_69 CZ_Lyso_76 1 6.676402e-03 2.637675e-05 ; 0.397600 4.224776e-01 4.583757e-03 1.777685e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 542 593 - CD_Lyso_69 NH1_Lyso_76 1 2.558776e-03 3.873371e-06 ; 0.338852 4.225864e-01 2.026116e-02 7.855822e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 542 594 - CD_Lyso_69 NH2_Lyso_76 1 2.558776e-03 3.873371e-06 ; 0.338852 4.225864e-01 2.026116e-02 7.855822e-03 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 542 595 - OE1_Lyso_69 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 543 - OE1_Lyso_69 C_Lyso_69 1 2.958924e-04 2.471579e-07 ; 0.306883 8.855911e-02 1.974864e-01 3.529015e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 543 545 - OE1_Lyso_69 O_Lyso_69 1 0.000000e+00 7.342363e-07 ; 0.308191 -7.342363e-07 2.737243e-01 1.154626e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 543 546 - OE1_Lyso_69 N_Lyso_70 1 0.000000e+00 5.692815e-07 ; 0.301725 -5.692815e-07 1.884072e-03 1.060652e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 543 547 - OE1_Lyso_69 CA_Lyso_70 1 0.000000e+00 1.633181e-06 ; 0.329422 -1.633181e-06 1.918090e-03 7.823667e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 543 548 - OE1_Lyso_69 CB_Lyso_70 1 0.000000e+00 3.059880e-06 ; 0.347117 -3.059880e-06 5.624500e-05 1.728157e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 543 549 - OE1_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.204552e-06 ; 0.321170 -1.204552e-06 1.008175e-04 2.063805e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 543 550 - OE1_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.976248e-06 ; 0.346316 -2.976248e-06 4.937645e-03 1.063255e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 543 551 - OE1_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.976248e-06 ; 0.346316 -2.976248e-06 4.937645e-03 1.063255e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 543 552 - OE1_Lyso_69 O_Lyso_70 1 0.000000e+00 5.964429e-06 ; 0.366970 -5.964429e-06 1.300000e-05 6.873914e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 543 554 - OE1_Lyso_69 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 561 - OE1_Lyso_69 CA_Lyso_72 1 4.056086e-03 2.626078e-05 ; 0.431718 1.566198e-01 5.235960e-02 2.490800e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 543 563 - OE1_Lyso_69 CB_Lyso_72 1 8.860133e-04 7.563707e-07 ; 0.307999 2.594692e-01 2.088891e-01 1.283760e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 543 564 - OE1_Lyso_69 CG_Lyso_72 1 8.233254e-04 7.352743e-07 ; 0.310322 2.304802e-01 1.188784e-01 1.185738e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 543 565 - OE1_Lyso_69 OD1_Lyso_72 1 4.845090e-04 3.891248e-07 ; 0.304882 1.508185e-01 1.504489e-01 8.011670e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 543 566 - OE1_Lyso_69 OD2_Lyso_72 1 4.845090e-04 3.891248e-07 ; 0.304882 1.508185e-01 1.504489e-01 8.011670e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 543 567 - OE1_Lyso_69 C_Lyso_72 1 0.000000e+00 9.856369e-07 ; 0.315847 -9.856369e-07 3.781600e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 543 568 - OE1_Lyso_69 O_Lyso_72 1 0.000000e+00 4.256914e-06 ; 0.356800 -4.256914e-06 8.427500e-05 9.893875e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 543 569 - OE1_Lyso_69 N_Lyso_73 1 0.000000e+00 5.360811e-07 ; 0.300217 -5.360811e-07 6.205950e-04 2.500350e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 543 570 - OE1_Lyso_69 CA_Lyso_73 1 0.000000e+00 4.240473e-06 ; 0.356685 -4.240473e-06 1.171020e-03 8.717750e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 543 571 - OE1_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.605170e-06 ; 0.328948 -1.605170e-06 1.734250e-03 2.705660e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 543 572 - OE1_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 574 - OE1_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 579 - OE1_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 586 - OE1_Lyso_69 NE_Lyso_76 1 0.000000e+00 8.412016e-07 ; 0.311703 -8.412016e-07 7.587500e-06 2.449625e-04 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 543 592 - OE1_Lyso_69 CZ_Lyso_76 1 0.000000e+00 9.564649e-08 ; 0.260049 -9.564649e-08 4.554430e-03 4.533220e-03 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 543 593 - OE1_Lyso_69 NH1_Lyso_76 1 0.000000e+00 8.375686e-08 ; 0.257189 -8.375686e-08 9.132587e-03 9.108178e-03 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 543 594 - OE1_Lyso_69 NH2_Lyso_76 1 0.000000e+00 8.375686e-08 ; 0.257189 -8.375686e-08 9.132587e-03 9.108178e-03 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 543 595 - OE1_Lyso_69 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 597 - OE1_Lyso_69 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 601 - OE1_Lyso_69 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 609 - OE1_Lyso_69 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 617 - OE1_Lyso_69 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 628 - OE1_Lyso_69 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 633 - OE1_Lyso_69 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 636 - OE1_Lyso_69 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 641 - OE1_Lyso_69 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 650 - OE1_Lyso_69 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 658 - OE1_Lyso_69 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 667 - OE1_Lyso_69 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 674 - OE1_Lyso_69 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 681 - OE1_Lyso_69 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 693 - OE1_Lyso_69 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 698 - OE1_Lyso_69 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 699 - OE1_Lyso_69 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 701 - OE1_Lyso_69 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 707 - OE1_Lyso_69 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 715 - OE1_Lyso_69 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 720 - OE1_Lyso_69 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 721 - OE1_Lyso_69 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 723 - OE1_Lyso_69 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 728 - OE1_Lyso_69 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 735 - OE1_Lyso_69 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 746 - OE1_Lyso_69 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 757 - OE1_Lyso_69 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 762 - OE1_Lyso_69 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 767 - OE1_Lyso_69 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 772 - OE1_Lyso_69 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 780 - OE1_Lyso_69 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 785 - OE1_Lyso_69 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 788 - OE1_Lyso_69 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 796 - OE1_Lyso_69 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 803 - OE1_Lyso_69 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 814 - OE1_Lyso_69 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 820 - OE1_Lyso_69 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 823 - OE1_Lyso_69 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 831 - OE1_Lyso_69 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 835 - OE1_Lyso_69 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 841 - OE1_Lyso_69 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 842 - OE1_Lyso_69 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 844 - OE1_Lyso_69 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 851 - OE1_Lyso_69 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 855 - OE1_Lyso_69 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 862 - OE1_Lyso_69 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 867 - OE1_Lyso_69 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 871 - OE1_Lyso_69 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 882 - OE1_Lyso_69 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 889 - OE1_Lyso_69 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 894 - OE1_Lyso_69 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 897 - OE1_Lyso_69 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 903 - OE1_Lyso_69 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 911 - OE1_Lyso_69 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 922 - OE1_Lyso_69 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 930 - OE1_Lyso_69 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 938 - OE1_Lyso_69 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 944 - OE1_Lyso_69 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 947 - OE1_Lyso_69 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 953 - OE1_Lyso_69 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 956 - OE1_Lyso_69 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 965 - OE1_Lyso_69 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 976 - OE1_Lyso_69 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 990 - OE1_Lyso_69 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 995 - OE1_Lyso_69 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 996 - OE1_Lyso_69 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 998 - OE1_Lyso_69 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1004 - OE1_Lyso_69 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1005 - OE1_Lyso_69 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1007 - OE1_Lyso_69 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1012 - OE1_Lyso_69 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1017 - OE1_Lyso_69 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1024 - OE1_Lyso_69 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1029 - OE1_Lyso_69 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1032 - OE1_Lyso_69 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1040 - OE1_Lyso_69 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1045 - OE1_Lyso_69 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1054 - OE1_Lyso_69 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1060 - OE1_Lyso_69 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1071 - OE1_Lyso_69 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1085 - OE1_Lyso_69 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1097 - OE1_Lyso_69 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1102 - OE1_Lyso_69 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1105 - OE1_Lyso_69 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1111 - OE1_Lyso_69 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1114 - OE1_Lyso_69 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1121 - OE1_Lyso_69 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1128 - OE1_Lyso_69 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1133 - OE1_Lyso_69 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1136 - OE1_Lyso_69 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1147 - OE1_Lyso_69 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1152 - OE1_Lyso_69 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1161 - OE1_Lyso_69 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1172 - OE1_Lyso_69 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1179 - OE1_Lyso_69 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1187 - OE1_Lyso_69 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1194 - OE1_Lyso_69 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1201 - OE1_Lyso_69 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1206 - OE1_Lyso_69 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1217 - OE1_Lyso_69 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1224 - OE1_Lyso_69 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1228 - OE1_Lyso_69 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1235 - OE1_Lyso_69 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1249 - OE1_Lyso_69 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1254 - OE1_Lyso_69 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1255 - OE1_Lyso_69 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1257 - OE1_Lyso_69 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1262 - OE1_Lyso_69 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 543 1274 - OE1_Lyso_69 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1283 - OE1_Lyso_69 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 543 1284 - NE2_Lyso_69 C_Lyso_69 1 0.000000e+00 5.019686e-07 ; 0.298577 -5.019686e-07 2.611047e-01 2.006430e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 544 545 - NE2_Lyso_69 O_Lyso_69 1 0.000000e+00 1.083104e-07 ; 0.262758 -1.083104e-07 1.066991e-01 2.874294e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 544 546 - NE2_Lyso_69 N_Lyso_70 1 0.000000e+00 3.780951e-07 ; 0.291608 -3.780951e-07 7.666997e-03 2.110928e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 544 547 - NE2_Lyso_69 CA_Lyso_70 1 0.000000e+00 6.802649e-06 ; 0.371014 -6.802649e-06 9.519445e-03 2.494668e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 544 548 - NE2_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.764044e-06 ; 0.375123 -7.764044e-06 1.059657e-03 4.732460e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 544 549 - NE2_Lyso_69 CG_Lyso_70 1 0.000000e+00 3.075485e-06 ; 0.347264 -3.075485e-06 1.450582e-03 4.898845e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 544 550 - NE2_Lyso_69 N_Lyso_72 1 0.000000e+00 2.098261e-06 ; 0.336373 -2.098261e-06 1.007725e-04 2.120675e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 544 562 - NE2_Lyso_69 CA_Lyso_72 1 4.243629e-03 3.372392e-05 ; 0.446718 1.334986e-01 7.546097e-02 5.627607e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 544 563 - NE2_Lyso_69 CB_Lyso_72 1 1.081568e-03 1.475821e-06 ; 0.333040 1.981589e-01 1.749829e-01 3.711412e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 544 564 - NE2_Lyso_69 CG_Lyso_72 1 7.936442e-04 9.746987e-07 ; 0.327246 1.615553e-01 1.393248e-01 6.021297e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 544 565 - NE2_Lyso_69 OD1_Lyso_72 1 1.529363e-04 4.425687e-08 ; 0.257185 1.321236e-01 7.319829e-02 5.606792e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 544 566 - NE2_Lyso_69 OD2_Lyso_72 1 1.529363e-04 4.425687e-08 ; 0.257185 1.321236e-01 7.319829e-02 5.606792e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 544 567 - NE2_Lyso_69 C_Lyso_72 1 1.928798e-03 9.246834e-06 ; 0.410630 1.005820e-01 9.508452e-03 4.466975e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 544 568 - NE2_Lyso_69 N_Lyso_73 1 1.268638e-03 3.299719e-06 ; 0.370843 1.219378e-01 1.440323e-02 7.624650e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 544 570 - NE2_Lyso_69 CA_Lyso_73 1 2.536621e-03 2.085199e-05 ; 0.449244 7.714425e-02 2.105455e-02 4.697438e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 544 571 - NE2_Lyso_69 CB_Lyso_73 1 0.000000e+00 2.541109e-05 ; 0.414081 -2.541109e-05 1.506211e-02 6.783320e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 544 572 - NE2_Lyso_69 CG_Lyso_76 1 0.000000e+00 9.546944e-06 ; 0.381641 -9.546944e-06 3.936250e-05 1.505900e-04 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 544 590 - NE2_Lyso_69 CD_Lyso_76 1 0.000000e+00 6.986643e-06 ; 0.371840 -6.986643e-06 5.975775e-04 7.690550e-04 0.001403 0.001199 6.331016e-06 0.534758 True md_ensemble 544 591 - NE2_Lyso_69 NE_Lyso_76 1 2.690343e-03 6.765425e-06 ; 0.368763 2.674609e-01 2.184362e-03 8.431275e-04 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 544 592 - NE2_Lyso_69 CZ_Lyso_76 1 7.642000e-03 2.309010e-05 ; 0.380221 6.323074e-01 3.162975e-02 7.663330e-03 0.001403 0.001199 2.597362e-06 0.496492 True md_ensemble 544 593 - NE2_Lyso_69 NH1_Lyso_76 1 9.752706e-04 5.581730e-07 ; 0.288142 4.260115e-01 3.652434e-02 1.405318e-02 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 544 594 - NE2_Lyso_69 NH2_Lyso_76 1 9.752706e-04 5.581730e-07 ; 0.288142 4.260115e-01 3.652434e-02 1.405318e-02 0.001403 0.001199 1.507448e-06 0.474484 True md_ensemble 544 595 - C_Lyso_69 CG_Lyso_70 1 0.000000e+00 5.840105e-06 ; 0.366327 -5.840105e-06 9.996890e-01 9.259068e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 545 550 - C_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.007140e-06 ; 0.335131 -2.007140e-06 4.781436e-01 3.522839e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 545 551 - C_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.007140e-06 ; 0.335131 -2.007140e-06 4.781436e-01 3.522839e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 545 552 - C_Lyso_69 O_Lyso_70 1 0.000000e+00 8.212224e-06 ; 0.376882 -8.212224e-06 9.995205e-01 9.519687e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 545 554 - C_Lyso_69 N_Lyso_71 1 0.000000e+00 1.372339e-06 ; 0.324680 -1.372339e-06 1.000000e+00 9.787940e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 545 555 - C_Lyso_69 CA_Lyso_71 1 0.000000e+00 5.453183e-06 ; 0.364240 -5.453183e-06 9.999982e-01 8.728475e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 545 556 - C_Lyso_69 CB_Lyso_71 1 0.000000e+00 2.192486e-05 ; 0.409020 -2.192486e-05 8.337201e-01 3.552209e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 545 557 - C_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.212747e-06 ; 0.348530 -3.212747e-06 5.046890e-03 1.582867e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 545 558 - C_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.742027e-06 ; 0.352987 -3.742027e-06 3.978452e-03 2.080359e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 545 559 - C_Lyso_69 C_Lyso_71 1 3.124886e-03 1.478337e-05 ; 0.409723 1.651335e-01 9.465480e-01 3.815812e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 545 560 - C_Lyso_69 N_Lyso_72 1 1.932791e-03 3.189083e-06 ; 0.343753 2.928490e-01 9.991483e-01 3.361347e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 545 562 - C_Lyso_69 CA_Lyso_72 1 4.533355e-03 1.899730e-05 ; 0.401524 2.704503e-01 9.998271e-01 5.199550e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 545 563 - C_Lyso_69 CB_Lyso_72 1 3.263682e-03 9.000052e-06 ; 0.374475 2.958767e-01 9.985198e-01 3.167170e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 545 564 - C_Lyso_69 CG_Lyso_72 1 4.551881e-03 2.136066e-05 ; 0.409170 2.424974e-01 1.501717e-01 4.350475e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 545 565 - C_Lyso_69 OD1_Lyso_72 1 5.571884e-04 9.467366e-07 ; 0.345439 8.198134e-02 6.622572e-03 5.807150e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 545 566 - C_Lyso_69 OD2_Lyso_72 1 5.571884e-04 9.467366e-07 ; 0.345439 8.198134e-02 6.622572e-03 5.807150e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 545 567 - C_Lyso_69 C_Lyso_72 1 7.478843e-03 4.379479e-05 ; 0.424552 3.192908e-01 6.685134e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 545 568 - C_Lyso_69 N_Lyso_73 1 3.204475e-03 7.562031e-06 ; 0.364877 3.394809e-01 9.899564e-01 1.126000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 545 570 - C_Lyso_69 CA_Lyso_73 1 1.095989e-02 8.848780e-05 ; 0.447898 3.393664e-01 9.877544e-01 1.514225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 545 571 - C_Lyso_69 CB_Lyso_73 1 5.823168e-03 2.502811e-05 ; 0.403223 3.387119e-01 9.752642e-01 3.818750e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 545 572 - C_Lyso_69 NH1_Lyso_76 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.639212e-03 2.646616e-02 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 545 594 - C_Lyso_69 NH2_Lyso_76 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.639212e-03 2.646616e-02 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 545 595 - O_Lyso_69 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 546 - O_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.208554e-05 ; 0.409269 -2.208554e-05 9.999988e-01 9.998818e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 546 549 - O_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.437174e-05 ; 0.394875 -1.437174e-05 6.205653e-02 2.227074e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 550 - O_Lyso_69 OD1_Lyso_70 1 0.000000e+00 1.961579e-05 ; 0.405245 -1.961579e-05 4.714633e-01 3.461219e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 546 551 - O_Lyso_69 OD2_Lyso_70 1 0.000000e+00 1.961579e-05 ; 0.405245 -1.961579e-05 4.714633e-01 3.461219e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 546 552 - O_Lyso_69 C_Lyso_70 1 0.000000e+00 9.740158e-07 ; 0.315535 -9.740158e-07 1.000000e+00 9.967262e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 553 - O_Lyso_69 O_Lyso_70 1 0.000000e+00 5.426756e-06 ; 0.364092 -5.426756e-06 1.000000e+00 9.615232e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 546 554 - O_Lyso_69 N_Lyso_71 1 0.000000e+00 2.976101e-06 ; 0.346314 -2.976101e-06 9.923622e-01 7.925822e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 546 555 - O_Lyso_69 CA_Lyso_71 1 0.000000e+00 6.961929e-06 ; 0.371730 -6.961929e-06 9.681229e-01 6.452343e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 546 556 - O_Lyso_69 CB_Lyso_71 1 0.000000e+00 7.549660e-05 ; 0.453413 -7.549660e-05 1.499658e-02 3.756486e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 546 557 - O_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.494450e-06 ; 0.350979 -3.494450e-06 1.296075e-04 2.037501e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 546 558 - O_Lyso_69 CG2_Lyso_71 1 0.000000e+00 5.523237e-06 ; 0.364628 -5.523237e-06 2.203000e-04 2.692225e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 546 559 - O_Lyso_69 C_Lyso_71 1 1.748264e-03 4.359919e-06 ; 0.368252 1.752572e-01 7.195281e-01 2.382304e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 560 - O_Lyso_69 O_Lyso_71 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.177573e-01 7.280471e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 546 561 - O_Lyso_69 N_Lyso_72 1 6.590172e-04 4.200629e-07 ; 0.293361 2.584754e-01 9.853374e-01 6.467765e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 546 562 - O_Lyso_69 CA_Lyso_72 1 1.359262e-03 1.851409e-06 ; 0.332940 2.494847e-01 9.992741e-01 7.812335e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 546 563 - O_Lyso_69 CB_Lyso_72 1 1.051627e-03 1.035630e-06 ; 0.315421 2.669678e-01 9.972893e-01 5.549737e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 546 564 - O_Lyso_69 CG_Lyso_72 1 1.169867e-03 1.553343e-06 ; 0.331529 2.202649e-01 2.085822e-01 2.878295e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 565 - O_Lyso_69 OD1_Lyso_72 1 7.382496e-04 8.089433e-07 ; 0.321084 1.684335e-01 2.601337e-01 9.834952e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 546 566 - O_Lyso_69 OD2_Lyso_72 1 7.382496e-04 8.089433e-07 ; 0.321084 1.684335e-01 2.601337e-01 9.834952e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 546 567 - O_Lyso_69 C_Lyso_72 1 2.003587e-03 2.961791e-06 ; 0.337513 3.388456e-01 9.778029e-01 6.956425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 568 - O_Lyso_69 O_Lyso_72 1 6.167074e-03 4.112240e-05 ; 0.433844 2.312171e-01 3.766128e-01 4.200122e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 546 569 - O_Lyso_69 N_Lyso_73 1 4.263119e-04 1.336446e-07 ; 0.260638 3.399722e-01 9.994599e-01 2.699175e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 546 570 - O_Lyso_69 CA_Lyso_73 1 2.225350e-03 3.641588e-06 ; 0.343280 3.399740e-01 9.994951e-01 2.496575e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 546 571 - O_Lyso_69 CB_Lyso_73 1 1.031597e-03 7.825721e-07 ; 0.301997 3.399660e-01 9.993386e-01 4.494925e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 546 572 - O_Lyso_69 C_Lyso_73 1 0.000000e+00 1.194166e-06 ; 0.320939 -1.194166e-06 7.138750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 546 573 - O_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 574 - O_Lyso_69 N_Lyso_74 1 0.000000e+00 8.422167e-07 ; 0.311735 -8.422167e-07 9.147500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 546 575 - O_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 579 - O_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 586 - O_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.587155e-03 3.573685e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 546 593 - O_Lyso_69 NH1_Lyso_76 1 0.000000e+00 4.875039e-06 ; 0.360854 -4.875039e-06 4.189534e-02 8.804751e-02 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 546 594 - O_Lyso_69 NH2_Lyso_76 1 0.000000e+00 4.875039e-06 ; 0.360854 -4.875039e-06 4.189534e-02 8.804751e-02 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 546 595 - O_Lyso_69 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 597 - O_Lyso_69 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 601 - O_Lyso_69 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 609 - O_Lyso_69 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 617 - O_Lyso_69 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 628 - O_Lyso_69 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 633 - O_Lyso_69 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 636 - O_Lyso_69 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 641 - O_Lyso_69 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 650 - O_Lyso_69 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 658 - O_Lyso_69 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 667 - O_Lyso_69 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 674 - O_Lyso_69 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 681 - O_Lyso_69 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 693 - O_Lyso_69 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 698 - O_Lyso_69 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 699 - O_Lyso_69 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 701 - O_Lyso_69 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 707 - O_Lyso_69 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 715 - O_Lyso_69 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 720 - O_Lyso_69 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 721 - O_Lyso_69 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 723 - O_Lyso_69 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 728 - O_Lyso_69 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 735 - O_Lyso_69 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 746 - O_Lyso_69 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 757 - O_Lyso_69 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 762 - O_Lyso_69 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 767 - O_Lyso_69 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 772 - O_Lyso_69 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 780 - O_Lyso_69 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 785 - O_Lyso_69 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 788 - O_Lyso_69 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 796 - O_Lyso_69 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 803 - O_Lyso_69 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 814 - O_Lyso_69 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 820 - O_Lyso_69 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 823 - O_Lyso_69 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 831 - O_Lyso_69 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 835 - O_Lyso_69 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 841 - O_Lyso_69 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 842 - O_Lyso_69 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 844 - O_Lyso_69 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 851 - O_Lyso_69 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 855 - O_Lyso_69 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 862 - O_Lyso_69 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 867 - O_Lyso_69 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 871 - O_Lyso_69 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 882 - O_Lyso_69 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 889 - O_Lyso_69 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 894 - O_Lyso_69 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 897 - O_Lyso_69 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 903 - O_Lyso_69 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 911 - O_Lyso_69 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 922 - O_Lyso_69 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 930 - O_Lyso_69 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 938 - O_Lyso_69 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 944 - O_Lyso_69 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 947 - O_Lyso_69 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 953 - O_Lyso_69 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 956 - O_Lyso_69 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 965 - O_Lyso_69 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 976 - O_Lyso_69 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 990 - O_Lyso_69 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 995 - O_Lyso_69 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 996 - O_Lyso_69 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 998 - O_Lyso_69 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1004 - O_Lyso_69 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1005 - O_Lyso_69 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1007 - O_Lyso_69 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1012 - O_Lyso_69 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1017 - O_Lyso_69 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1024 - O_Lyso_69 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1029 - O_Lyso_69 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1032 - O_Lyso_69 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1040 - O_Lyso_69 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1045 - O_Lyso_69 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1054 - O_Lyso_69 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1060 - O_Lyso_69 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1071 - O_Lyso_69 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1085 - O_Lyso_69 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1097 - O_Lyso_69 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1102 - O_Lyso_69 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1105 - O_Lyso_69 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1111 - O_Lyso_69 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1114 - O_Lyso_69 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1121 - O_Lyso_69 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1128 - O_Lyso_69 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1133 - O_Lyso_69 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1136 - O_Lyso_69 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1147 - O_Lyso_69 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1152 - O_Lyso_69 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1161 - O_Lyso_69 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1172 - O_Lyso_69 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1179 - O_Lyso_69 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1187 - O_Lyso_69 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1194 - O_Lyso_69 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1201 - O_Lyso_69 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1206 - O_Lyso_69 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1217 - O_Lyso_69 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1224 - O_Lyso_69 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1228 - O_Lyso_69 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1235 - O_Lyso_69 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1249 - O_Lyso_69 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1254 - O_Lyso_69 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1255 - O_Lyso_69 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1257 - O_Lyso_69 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1262 - O_Lyso_69 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 546 1274 - O_Lyso_69 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1283 - O_Lyso_69 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 546 1284 - N_Lyso_70 OD1_Lyso_70 1 0.000000e+00 1.384222e-06 ; 0.324913 -1.384222e-06 8.990267e-01 7.597597e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 547 551 - N_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.384222e-06 ; 0.324913 -1.384222e-06 8.990267e-01 7.597597e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 547 552 - N_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.296099e-06 ; 0.349274 -3.296099e-06 9.999998e-01 9.998573e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 547 556 - N_Lyso_70 CB_Lyso_71 1 2.435173e-03 2.106708e-05 ; 0.453084 7.037128e-02 9.644717e-01 2.454723e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 547 557 - N_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.794352e-06 ; 0.332016 -1.794352e-06 1.347427e-03 5.971142e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 547 558 - N_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.735174e-06 ; 0.331089 -1.735174e-06 3.428057e-03 1.124966e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 547 559 - N_Lyso_70 C_Lyso_71 1 2.898928e-03 1.399753e-05 ; 0.411120 1.500941e-01 4.817031e-01 2.601547e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 547 560 - N_Lyso_70 N_Lyso_72 1 3.950130e-03 1.199625e-05 ; 0.380545 3.251751e-01 7.495542e-01 4.715900e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 547 562 - N_Lyso_70 CA_Lyso_72 1 1.270776e-02 1.243715e-04 ; 0.462497 3.246063e-01 7.413105e-01 2.400250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 547 563 - N_Lyso_70 CB_Lyso_72 1 7.140421e-03 5.323064e-05 ; 0.441984 2.394561e-01 1.415483e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 547 564 - N_Lyso_70 CG_Lyso_72 1 0.000000e+00 3.222498e-06 ; 0.348618 -3.222498e-06 7.325000e-07 8.439250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 547 565 - N_Lyso_70 OD1_Lyso_72 1 0.000000e+00 8.050447e-07 ; 0.310564 -8.050447e-07 1.122500e-06 1.316150e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 547 566 - N_Lyso_70 OD2_Lyso_72 1 0.000000e+00 8.050447e-07 ; 0.310564 -8.050447e-07 1.122500e-06 1.316150e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 547 567 - N_Lyso_70 C_Lyso_72 1 0.000000e+00 3.916214e-06 ; 0.354328 -3.916214e-06 3.500000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 547 568 - N_Lyso_70 N_Lyso_73 1 3.069433e-03 1.157014e-05 ; 0.394500 2.035719e-01 7.044686e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 547 570 - N_Lyso_70 CA_Lyso_73 1 1.193122e-02 1.310325e-04 ; 0.471464 2.716008e-01 2.644645e-01 4.542500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 547 571 - N_Lyso_70 CB_Lyso_73 1 6.929358e-03 3.896155e-05 ; 0.421687 3.080987e-01 5.377652e-01 9.919925e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 547 572 - N_Lyso_70 CE1_Lyso_104 1 0.000000e+00 2.397091e-06 ; 0.340126 -2.397091e-06 2.275750e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 547 810 - N_Lyso_70 CE2_Lyso_104 1 0.000000e+00 2.397091e-06 ; 0.340126 -2.397091e-06 2.275750e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 547 811 - N_Lyso_70 CZ_Lyso_104 1 0.000000e+00 2.391520e-06 ; 0.340060 -2.391520e-06 2.333000e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 547 812 - CA_Lyso_70 CB_Lyso_71 1 0.000000e+00 9.379898e-05 ; 0.461689 -9.379898e-05 1.000000e+00 9.999917e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 548 557 - CA_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.021508e-04 ; 0.464983 -1.021508e-04 1.687575e-01 5.777779e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 548 558 - CA_Lyso_70 CG2_Lyso_71 1 0.000000e+00 7.738369e-05 ; 0.454347 -7.738369e-05 9.127503e-01 8.369630e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 548 559 - CA_Lyso_70 C_Lyso_71 1 0.000000e+00 8.430370e-06 ; 0.377706 -8.430370e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 548 560 - CA_Lyso_70 O_Lyso_71 1 0.000000e+00 3.140298e-05 ; 0.421451 -3.140298e-05 2.680822e-01 7.400020e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 548 561 - CA_Lyso_70 N_Lyso_72 1 0.000000e+00 3.485035e-06 ; 0.350900 -3.485035e-06 1.000000e+00 5.106579e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 548 562 - CA_Lyso_70 CA_Lyso_72 1 0.000000e+00 1.970054e-05 ; 0.405390 -1.970054e-05 9.999995e-01 4.861117e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 548 563 - CA_Lyso_70 CB_Lyso_72 1 8.118070e-03 1.493884e-04 ; 0.513820 1.102881e-01 8.873618e-01 1.039238e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 548 564 - CA_Lyso_70 CG_Lyso_72 1 0.000000e+00 1.226377e-05 ; 0.389689 -1.226377e-05 1.326650e-04 3.941620e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 548 565 - CA_Lyso_70 OD1_Lyso_72 1 0.000000e+00 3.675936e-06 ; 0.352463 -3.675936e-06 7.116750e-05 2.382606e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 548 566 - CA_Lyso_70 OD2_Lyso_72 1 0.000000e+00 3.675936e-06 ; 0.352463 -3.675936e-06 7.116750e-05 2.382606e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 548 567 - CA_Lyso_70 C_Lyso_72 1 8.970464e-03 1.072178e-04 ; 0.478162 1.876303e-01 8.998715e-01 2.342276e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 548 568 - CA_Lyso_70 N_Lyso_73 1 3.742049e-03 1.394879e-05 ; 0.393766 2.509704e-01 9.999775e-01 7.595210e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 548 570 - CA_Lyso_70 CA_Lyso_73 1 6.043524e-03 4.412274e-05 ; 0.440449 2.069465e-01 9.999987e-01 1.787854e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 548 571 - CA_Lyso_70 CB_Lyso_73 1 2.388635e-03 6.656021e-06 ; 0.375126 2.143014e-01 9.999955e-01 1.549595e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 548 572 - CA_Lyso_70 C_Lyso_73 1 1.695174e-02 2.263194e-04 ; 0.487062 3.174293e-01 6.447481e-01 9.197800e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 548 573 - CA_Lyso_70 N_Lyso_74 1 1.151962e-02 9.851953e-05 ; 0.452218 3.367393e-01 9.385621e-01 2.446650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 548 575 - CA_Lyso_70 CA_Lyso_74 1 3.521552e-02 9.346149e-04 ; 0.546156 3.317229e-01 9.471195e-01 1.496227e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 548 576 - CA_Lyso_70 CB_Lyso_74 1 2.259204e-02 3.980629e-04 ; 0.510113 3.205526e-01 6.851200e-01 1.126537e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 548 577 - CA_Lyso_70 NH1_Lyso_76 1 0.000000e+00 5.637500e-06 ; 0.365250 -5.637500e-06 2.190250e-05 3.069537e-03 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 548 594 - CA_Lyso_70 NH2_Lyso_76 1 0.000000e+00 5.637500e-06 ; 0.365250 -5.637500e-06 2.190250e-05 3.069537e-03 0.001403 0.001199 7.574995e-06 0.542813 True md_ensemble 548 595 - CA_Lyso_70 CA_Lyso_104 1 0.000000e+00 7.352736e-05 ; 0.452415 -7.352736e-05 5.292850e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 548 805 - CA_Lyso_70 CB_Lyso_104 1 0.000000e+00 4.141758e-05 ; 0.431286 -4.141758e-05 1.574250e-04 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 548 806 - CA_Lyso_70 CG_Lyso_104 1 4.343053e-02 6.355261e-04 ; 0.494565 7.419882e-01 6.329540e-03 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 807 - CA_Lyso_70 CD1_Lyso_104 1 3.738363e-02 2.528105e-04 ; 0.434863 1.381999e+00 8.132470e-02 3.669177e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 808 - CA_Lyso_70 CD2_Lyso_104 1 3.738363e-02 2.528105e-04 ; 0.434863 1.381999e+00 8.132470e-02 3.669177e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 809 - CA_Lyso_70 CE1_Lyso_104 1 2.314919e-02 1.355576e-04 ; 0.424552 9.882977e-01 6.719969e-01 7.329276e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 810 - CA_Lyso_70 CE2_Lyso_104 1 2.314919e-02 1.355576e-04 ; 0.424552 9.882977e-01 6.719969e-01 7.329276e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 811 - CA_Lyso_70 CZ_Lyso_104 1 1.493550e-02 6.482200e-05 ; 0.403878 8.603139e-01 9.414858e-01 1.368124e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 548 812 - CB_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.584511e-05 ; 0.426124 -3.584511e-05 9.999972e-01 9.999997e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 549 556 - CB_Lyso_70 CB_Lyso_71 1 0.000000e+00 3.006545e-05 ; 0.419926 -3.006545e-05 9.994218e-01 9.085939e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 549 557 - CB_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.128001e-05 ; 0.421314 -3.128001e-05 6.172210e-02 8.274872e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 549 558 - CB_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.788119e-05 ; 0.428090 -3.788119e-05 5.436321e-01 2.031363e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 549 559 - CB_Lyso_70 C_Lyso_71 1 0.000000e+00 9.921253e-05 ; 0.463853 -9.921253e-05 2.991337e-02 7.281025e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 549 560 - CB_Lyso_70 N_Lyso_72 1 0.000000e+00 8.697563e-06 ; 0.378689 -8.697563e-06 1.125000e-07 1.449882e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 549 562 - CB_Lyso_70 CA_Lyso_72 1 0.000000e+00 5.872916e-05 ; 0.444022 -5.872916e-05 2.640000e-06 2.013446e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 549 563 - CB_Lyso_70 N_Lyso_73 1 0.000000e+00 3.432275e-06 ; 0.350455 -3.432275e-06 9.876000e-05 9.979762e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 549 570 - CB_Lyso_70 CA_Lyso_73 1 1.069991e-02 2.362496e-04 ; 0.529662 1.211517e-01 2.279252e-01 2.161043e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 549 571 - CB_Lyso_70 CB_Lyso_73 1 7.242044e-03 7.322922e-05 ; 0.465019 1.790515e-01 6.065357e-01 1.865361e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 549 572 - CB_Lyso_70 N_Lyso_74 1 0.000000e+00 8.976047e-06 ; 0.379685 -8.976047e-06 9.750000e-08 2.513850e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 549 575 - CB_Lyso_70 CA_Lyso_74 1 0.000000e+00 5.353949e-05 ; 0.440612 -5.353949e-05 2.232250e-05 2.039790e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 549 576 - CB_Lyso_70 CB_Lyso_74 1 0.000000e+00 1.335610e-05 ; 0.392470 -1.335610e-05 7.921800e-04 2.272577e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 549 577 - CB_Lyso_70 CA_Lyso_104 1 0.000000e+00 3.220104e-05 ; 0.422334 -3.220104e-05 1.104912e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 549 805 - CB_Lyso_70 CB_Lyso_104 1 0.000000e+00 1.630319e-05 ; 0.399046 -1.630319e-05 8.229450e-04 0.000000e+00 0.001403 0.001199 1.543890e-05 0.575996 True md_ensemble 549 806 - CB_Lyso_70 CG_Lyso_104 1 5.663022e-02 4.930931e-04 ; 0.453573 1.625951e+00 4.592907e-02 2.762125e-04 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 807 - CB_Lyso_70 CD1_Lyso_104 1 2.050388e-02 7.532637e-05 ; 0.392812 1.395291e+00 2.097178e-01 9.184150e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 808 - CB_Lyso_70 CD2_Lyso_104 1 2.050388e-02 7.532637e-05 ; 0.392812 1.395291e+00 2.097178e-01 9.184150e-03 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 809 - CB_Lyso_70 CE1_Lyso_104 1 6.163148e-03 9.606935e-06 ; 0.340510 9.884627e-01 8.271759e-01 9.018430e-02 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 810 - CB_Lyso_70 CE2_Lyso_104 1 6.163148e-03 9.606935e-06 ; 0.340510 9.884627e-01 8.271759e-01 9.018430e-02 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 811 - CB_Lyso_70 CZ_Lyso_104 1 4.478984e-03 6.102940e-06 ; 0.332961 8.217882e-01 9.858775e-01 1.561878e-01 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 549 812 - CG_Lyso_70 O_Lyso_70 1 0.000000e+00 1.332655e-05 ; 0.392398 -1.332655e-05 3.435156e-01 6.041058e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 550 554 - CG_Lyso_70 N_Lyso_71 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.380973e-01 7.870479e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 550 555 - CG_Lyso_70 CA_Lyso_71 1 0.000000e+00 1.598639e-05 ; 0.398394 -1.598639e-05 7.924225e-04 3.232740e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 550 556 - CG_Lyso_70 CA_Lyso_73 1 0.000000e+00 8.248027e-06 ; 0.377018 -8.248027e-06 3.197975e-04 5.705907e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 550 571 - CG_Lyso_70 CB_Lyso_73 1 0.000000e+00 1.560270e-05 ; 0.397588 -1.560270e-05 1.377689e-02 6.984028e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 550 572 - CG_Lyso_70 CD1_Lyso_104 1 7.312697e-03 3.729988e-05 ; 0.414895 3.584163e-01 2.678477e-03 3.060800e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 550 808 - CG_Lyso_70 CD2_Lyso_104 1 7.312697e-03 3.729988e-05 ; 0.414895 3.584163e-01 2.678477e-03 3.060800e-04 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 550 809 - CG_Lyso_70 CE1_Lyso_104 1 2.009529e-02 7.854021e-05 ; 0.396886 1.285395e+00 1.372857e-01 7.691930e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 550 810 - CG_Lyso_70 CE2_Lyso_104 1 2.009529e-02 7.854021e-05 ; 0.396886 1.285395e+00 1.372857e-01 7.691930e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 550 811 - CG_Lyso_70 CZ_Lyso_104 1 2.714098e-02 1.282057e-04 ; 0.409619 1.436427e+00 3.415193e-01 1.363844e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 550 812 - OD1_Lyso_70 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 551 - OD1_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 552 - OD1_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 3.386258e-01 5.040362e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 551 553 - OD1_Lyso_70 O_Lyso_70 1 0.000000e+00 3.769424e-05 ; 0.427914 -3.769424e-05 2.985502e-01 3.661377e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 551 554 - OD1_Lyso_70 N_Lyso_71 1 0.000000e+00 1.708339e-06 ; 0.330660 -1.708339e-06 1.120000e-06 1.653715e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 551 555 - OD1_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 561 - OD1_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 566 - OD1_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 567 - OD1_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 569 - OD1_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.601526e-06 ; 0.359122 -4.601526e-06 2.310300e-04 2.642637e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 551 571 - OD1_Lyso_70 CB_Lyso_73 1 0.000000e+00 3.450857e-06 ; 0.350612 -3.450857e-06 8.585255e-03 3.078707e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 551 572 - OD1_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 574 - OD1_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 579 - OD1_Lyso_70 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 586 - OD1_Lyso_70 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 597 - OD1_Lyso_70 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 601 - OD1_Lyso_70 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 609 - OD1_Lyso_70 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 617 - OD1_Lyso_70 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 628 - OD1_Lyso_70 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 633 - OD1_Lyso_70 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 636 - OD1_Lyso_70 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 641 - OD1_Lyso_70 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 650 - OD1_Lyso_70 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 658 - OD1_Lyso_70 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 667 - OD1_Lyso_70 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 674 - OD1_Lyso_70 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 681 - OD1_Lyso_70 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 693 - OD1_Lyso_70 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 698 - OD1_Lyso_70 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 699 - OD1_Lyso_70 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 701 - OD1_Lyso_70 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 707 - OD1_Lyso_70 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 715 - OD1_Lyso_70 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 720 - OD1_Lyso_70 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 721 - OD1_Lyso_70 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 723 - OD1_Lyso_70 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 728 - OD1_Lyso_70 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 735 - OD1_Lyso_70 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 746 - OD1_Lyso_70 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 757 - OD1_Lyso_70 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 762 - OD1_Lyso_70 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 767 - OD1_Lyso_70 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 772 - OD1_Lyso_70 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 780 - OD1_Lyso_70 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 785 - OD1_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 788 - OD1_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 796 - OD1_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 803 - OD1_Lyso_70 CG_Lyso_104 1 0.000000e+00 1.369399e-06 ; 0.324622 -1.369399e-06 1.057500e-06 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 807 - OD1_Lyso_70 CD1_Lyso_104 1 0.000000e+00 8.765215e-07 ; 0.312774 -8.765215e-07 1.496500e-04 6.471500e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 808 - OD1_Lyso_70 CD2_Lyso_104 1 0.000000e+00 8.765215e-07 ; 0.312774 -8.765215e-07 1.496500e-04 6.471500e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 809 - OD1_Lyso_70 CE1_Lyso_104 1 5.204656e-03 8.093018e-06 ; 0.340371 8.367842e-01 1.162659e-02 1.781045e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 810 - OD1_Lyso_70 CE2_Lyso_104 1 5.204656e-03 8.093018e-06 ; 0.340371 8.367842e-01 1.162659e-02 1.781045e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 811 - OD1_Lyso_70 CZ_Lyso_104 1 9.444985e-03 1.829679e-05 ; 0.353071 1.218899e+00 3.833365e-02 2.493087e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 551 812 - OD1_Lyso_70 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 814 - OD1_Lyso_70 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 820 - OD1_Lyso_70 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 823 - OD1_Lyso_70 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 831 - OD1_Lyso_70 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 835 - OD1_Lyso_70 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 841 - OD1_Lyso_70 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 842 - OD1_Lyso_70 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 844 - OD1_Lyso_70 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 851 - OD1_Lyso_70 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 855 - OD1_Lyso_70 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 862 - OD1_Lyso_70 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 867 - OD1_Lyso_70 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 871 - OD1_Lyso_70 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 882 - OD1_Lyso_70 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 889 - OD1_Lyso_70 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 894 - OD1_Lyso_70 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 897 - OD1_Lyso_70 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 903 - OD1_Lyso_70 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 911 - OD1_Lyso_70 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 922 - OD1_Lyso_70 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 930 - OD1_Lyso_70 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 938 - OD1_Lyso_70 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 944 - OD1_Lyso_70 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 947 - OD1_Lyso_70 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 953 - OD1_Lyso_70 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 956 - OD1_Lyso_70 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 965 - OD1_Lyso_70 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 976 - OD1_Lyso_70 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 990 - OD1_Lyso_70 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 995 - OD1_Lyso_70 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 996 - OD1_Lyso_70 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 998 - OD1_Lyso_70 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1004 - OD1_Lyso_70 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1005 - OD1_Lyso_70 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1007 - OD1_Lyso_70 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1012 - OD1_Lyso_70 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1017 - OD1_Lyso_70 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1024 - OD1_Lyso_70 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1029 - OD1_Lyso_70 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1032 - OD1_Lyso_70 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1040 - OD1_Lyso_70 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1045 - OD1_Lyso_70 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1054 - OD1_Lyso_70 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1060 - OD1_Lyso_70 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1071 - OD1_Lyso_70 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1085 - OD1_Lyso_70 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1097 - OD1_Lyso_70 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1102 - OD1_Lyso_70 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1105 - OD1_Lyso_70 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1111 - OD1_Lyso_70 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1114 - OD1_Lyso_70 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1121 - OD1_Lyso_70 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1128 - OD1_Lyso_70 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1133 - OD1_Lyso_70 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1136 - OD1_Lyso_70 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1147 - OD1_Lyso_70 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1152 - OD1_Lyso_70 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1161 - OD1_Lyso_70 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1172 - OD1_Lyso_70 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1179 - OD1_Lyso_70 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1187 - OD1_Lyso_70 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1194 - OD1_Lyso_70 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1201 - OD1_Lyso_70 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1206 - OD1_Lyso_70 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1217 - OD1_Lyso_70 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1224 - OD1_Lyso_70 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1228 - OD1_Lyso_70 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1235 - OD1_Lyso_70 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1249 - OD1_Lyso_70 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1254 - OD1_Lyso_70 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1255 - OD1_Lyso_70 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1257 - OD1_Lyso_70 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1262 - OD1_Lyso_70 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 551 1274 - OD1_Lyso_70 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1283 - OD1_Lyso_70 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 551 1284 - OD2_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 552 - OD2_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 3.386258e-01 5.040362e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 552 553 - OD2_Lyso_70 O_Lyso_70 1 0.000000e+00 3.769424e-05 ; 0.427914 -3.769424e-05 2.985502e-01 3.661377e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 552 554 - OD2_Lyso_70 N_Lyso_71 1 0.000000e+00 1.708339e-06 ; 0.330660 -1.708339e-06 1.120000e-06 1.653715e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 552 555 - OD2_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 561 - OD2_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 566 - OD2_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 567 - OD2_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 569 - OD2_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.601526e-06 ; 0.359122 -4.601526e-06 2.310300e-04 2.642637e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 552 571 - OD2_Lyso_70 CB_Lyso_73 1 0.000000e+00 3.450857e-06 ; 0.350612 -3.450857e-06 8.585255e-03 3.078707e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 552 572 - OD2_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 574 - OD2_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 579 - OD2_Lyso_70 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 586 - OD2_Lyso_70 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 597 - OD2_Lyso_70 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 601 - OD2_Lyso_70 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 609 - OD2_Lyso_70 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 617 - OD2_Lyso_70 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 628 - OD2_Lyso_70 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 633 - OD2_Lyso_70 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 636 - OD2_Lyso_70 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 641 - OD2_Lyso_70 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 650 - OD2_Lyso_70 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 658 - OD2_Lyso_70 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 667 - OD2_Lyso_70 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 674 - OD2_Lyso_70 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 681 - OD2_Lyso_70 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 693 - OD2_Lyso_70 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 698 - OD2_Lyso_70 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 699 - OD2_Lyso_70 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 701 - OD2_Lyso_70 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 707 - OD2_Lyso_70 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 715 - OD2_Lyso_70 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 720 - OD2_Lyso_70 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 721 - OD2_Lyso_70 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 723 - OD2_Lyso_70 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 728 - OD2_Lyso_70 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 735 - OD2_Lyso_70 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 746 - OD2_Lyso_70 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 757 - OD2_Lyso_70 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 762 - OD2_Lyso_70 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 767 - OD2_Lyso_70 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 772 - OD2_Lyso_70 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 780 - OD2_Lyso_70 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 785 - OD2_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 788 - OD2_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 796 - OD2_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 803 - OD2_Lyso_70 CG_Lyso_104 1 0.000000e+00 1.369399e-06 ; 0.324622 -1.369399e-06 1.057500e-06 0.000000e+00 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 807 - OD2_Lyso_70 CD1_Lyso_104 1 0.000000e+00 8.765215e-07 ; 0.312774 -8.765215e-07 1.496500e-04 6.471500e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 808 - OD2_Lyso_70 CD2_Lyso_104 1 0.000000e+00 8.765215e-07 ; 0.312774 -8.765215e-07 1.496500e-04 6.471500e-05 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 809 - OD2_Lyso_70 CE1_Lyso_104 1 5.204656e-03 8.093018e-06 ; 0.340371 8.367842e-01 1.162659e-02 1.781045e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 810 - OD2_Lyso_70 CE2_Lyso_104 1 5.204656e-03 8.093018e-06 ; 0.340371 8.367842e-01 1.162659e-02 1.781045e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 811 - OD2_Lyso_70 CZ_Lyso_104 1 9.444985e-03 1.829679e-05 ; 0.353071 1.218899e+00 3.833365e-02 2.493087e-03 0.001403 0.001199 6.694014e-07 0.443447 True md_ensemble 552 812 - OD2_Lyso_70 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 814 - OD2_Lyso_70 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 820 - OD2_Lyso_70 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 823 - OD2_Lyso_70 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 831 - OD2_Lyso_70 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 835 - OD2_Lyso_70 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 841 - OD2_Lyso_70 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 842 - OD2_Lyso_70 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 844 - OD2_Lyso_70 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 851 - OD2_Lyso_70 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 855 - OD2_Lyso_70 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 862 - OD2_Lyso_70 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 867 - OD2_Lyso_70 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 871 - OD2_Lyso_70 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 882 - OD2_Lyso_70 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 889 - OD2_Lyso_70 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 894 - OD2_Lyso_70 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 897 - OD2_Lyso_70 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 903 - OD2_Lyso_70 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 911 - OD2_Lyso_70 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 922 - OD2_Lyso_70 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 930 - OD2_Lyso_70 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 938 - OD2_Lyso_70 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 944 - OD2_Lyso_70 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 947 - OD2_Lyso_70 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 953 - OD2_Lyso_70 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 956 - OD2_Lyso_70 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 965 - OD2_Lyso_70 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 976 - OD2_Lyso_70 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 990 - OD2_Lyso_70 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 995 - OD2_Lyso_70 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 996 - OD2_Lyso_70 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 998 - OD2_Lyso_70 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1004 - OD2_Lyso_70 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1005 - OD2_Lyso_70 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1007 - OD2_Lyso_70 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1012 - OD2_Lyso_70 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1017 - OD2_Lyso_70 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1024 - OD2_Lyso_70 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1029 - OD2_Lyso_70 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1032 - OD2_Lyso_70 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1040 - OD2_Lyso_70 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1045 - OD2_Lyso_70 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1054 - OD2_Lyso_70 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1060 - OD2_Lyso_70 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1071 - OD2_Lyso_70 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1085 - OD2_Lyso_70 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1097 - OD2_Lyso_70 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1102 - OD2_Lyso_70 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1105 - OD2_Lyso_70 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1111 - OD2_Lyso_70 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1114 - OD2_Lyso_70 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1121 - OD2_Lyso_70 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1128 - OD2_Lyso_70 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1133 - OD2_Lyso_70 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1136 - OD2_Lyso_70 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1147 - OD2_Lyso_70 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1152 - OD2_Lyso_70 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1161 - OD2_Lyso_70 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1172 - OD2_Lyso_70 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1179 - OD2_Lyso_70 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1187 - OD2_Lyso_70 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1194 - OD2_Lyso_70 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1201 - OD2_Lyso_70 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1206 - OD2_Lyso_70 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1217 - OD2_Lyso_70 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1224 - OD2_Lyso_70 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1228 - OD2_Lyso_70 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1235 - OD2_Lyso_70 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1249 - OD2_Lyso_70 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1254 - OD2_Lyso_70 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1255 - OD2_Lyso_70 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1257 - OD2_Lyso_70 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1262 - OD2_Lyso_70 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 552 1274 - OD2_Lyso_70 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1283 - OD2_Lyso_70 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 552 1284 - C_Lyso_70 CG1_Lyso_71 1 0.000000e+00 4.034115e-05 ; 0.430341 -4.034115e-05 9.710737e-01 9.874601e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 553 558 - C_Lyso_70 CG2_Lyso_71 1 0.000000e+00 2.234413e-05 ; 0.409666 -2.234413e-05 9.998194e-01 9.946151e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 553 559 - C_Lyso_70 O_Lyso_71 1 0.000000e+00 3.240117e-06 ; 0.348776 -3.240117e-06 9.998359e-01 9.358472e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 553 561 - C_Lyso_70 N_Lyso_72 1 0.000000e+00 1.037427e-06 ; 0.317198 -1.037427e-06 1.000000e+00 9.838941e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 553 562 - C_Lyso_70 CA_Lyso_72 1 0.000000e+00 4.203077e-06 ; 0.356422 -4.203077e-06 9.999993e-01 8.803755e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 553 563 - C_Lyso_70 CB_Lyso_72 1 2.796548e-03 2.670893e-05 ; 0.460616 7.320287e-02 5.627827e-01 1.355629e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 553 564 - C_Lyso_70 CG_Lyso_72 1 0.000000e+00 4.081160e-06 ; 0.355548 -4.081160e-06 2.905000e-06 5.659782e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 553 565 - C_Lyso_70 OD1_Lyso_72 1 0.000000e+00 8.176472e-07 ; 0.310967 -8.176472e-07 2.495500e-05 3.314495e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 553 566 - C_Lyso_70 OD2_Lyso_72 1 0.000000e+00 8.176472e-07 ; 0.310967 -8.176472e-07 2.495500e-05 3.314495e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 553 567 - C_Lyso_70 C_Lyso_72 1 2.868433e-03 1.269557e-05 ; 0.405199 1.620233e-01 9.916347e-01 4.246797e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 553 568 - C_Lyso_70 N_Lyso_73 1 1.351496e-03 2.004305e-06 ; 0.337695 2.278273e-01 1.000000e+00 1.191224e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 553 570 - C_Lyso_70 CA_Lyso_73 1 3.466644e-03 1.350762e-05 ; 0.396684 2.224229e-01 9.999983e-01 1.323222e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 553 571 - C_Lyso_70 CB_Lyso_73 1 2.500747e-03 6.820116e-06 ; 0.373784 2.292386e-01 9.998081e-01 1.158756e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 553 572 - C_Lyso_70 C_Lyso_73 1 7.478592e-03 4.210358e-05 ; 0.421777 3.320938e-01 8.574952e-01 5.338000e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 553 573 - C_Lyso_70 N_Lyso_74 1 2.939450e-03 6.353514e-06 ; 0.359577 3.399837e-01 9.996826e-01 4.993750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 553 575 - C_Lyso_70 CA_Lyso_74 1 1.012256e-02 7.535256e-05 ; 0.441877 3.399562e-01 9.991487e-01 1.002862e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 553 576 - C_Lyso_70 CB_Lyso_74 1 5.499412e-03 2.255607e-05 ; 0.400090 3.352040e-01 9.953553e-01 1.469512e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 553 577 - C_Lyso_70 CD_Lyso_100 1 0.000000e+00 8.401277e-06 ; 0.377597 -8.401277e-06 6.417500e-06 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 553 778 - C_Lyso_70 CA_Lyso_104 1 0.000000e+00 1.710369e-05 ; 0.400643 -1.710369e-05 1.486175e-04 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 553 805 - C_Lyso_70 CB_Lyso_104 1 0.000000e+00 6.972712e-06 ; 0.371778 -6.972712e-06 6.085800e-04 0.000000e+00 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 553 806 - C_Lyso_70 CG_Lyso_104 1 1.887398e-02 1.238396e-04 ; 0.432679 7.191297e-01 6.013327e-03 2.305000e-06 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 807 - C_Lyso_70 CD1_Lyso_104 1 1.230792e-02 2.601927e-05 ; 0.358249 1.455506e+00 8.615105e-02 3.296350e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 808 - C_Lyso_70 CD2_Lyso_104 1 1.230792e-02 2.601927e-05 ; 0.358249 1.455506e+00 8.615105e-02 3.296350e-03 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 809 - C_Lyso_70 CE1_Lyso_104 1 6.769663e-03 1.361596e-05 ; 0.355288 8.414450e-01 5.883822e-01 8.919569e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 810 - C_Lyso_70 CE2_Lyso_104 1 6.769663e-03 1.361596e-05 ; 0.355288 8.414450e-01 5.883822e-01 8.919569e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 811 - C_Lyso_70 CZ_Lyso_104 1 3.848401e-03 5.797672e-06 ; 0.338581 6.386267e-01 8.510963e-01 2.033047e-01 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 553 812 - O_Lyso_70 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 554 - O_Lyso_70 CB_Lyso_71 1 0.000000e+00 2.356282e-05 ; 0.411483 -2.356282e-05 9.999982e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 554 557 - O_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.055982e-02 3.264399e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 554 558 - O_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.173637e-01 4.015634e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 554 559 - O_Lyso_70 C_Lyso_71 1 0.000000e+00 5.231068e-07 ; 0.299605 -5.231068e-07 1.000000e+00 9.955957e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 554 560 - O_Lyso_70 O_Lyso_71 1 0.000000e+00 1.698297e-06 ; 0.330497 -1.698297e-06 1.000000e+00 9.471309e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 554 561 - O_Lyso_70 N_Lyso_72 1 0.000000e+00 2.555750e-06 ; 0.341948 -2.555750e-06 9.996514e-01 7.880094e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 554 562 - O_Lyso_70 CA_Lyso_72 1 0.000000e+00 4.849684e-06 ; 0.360697 -4.849684e-06 9.984073e-01 6.012696e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 554 563 - O_Lyso_70 CB_Lyso_72 1 0.000000e+00 1.787729e-06 ; 0.331914 -1.787729e-06 1.953090e-03 1.534948e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 554 564 - O_Lyso_70 OD1_Lyso_72 1 0.000000e+00 8.250474e-06 ; 0.377028 -8.250474e-06 5.691750e-05 2.682360e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 554 566 - O_Lyso_70 OD2_Lyso_72 1 0.000000e+00 8.250474e-06 ; 0.377028 -8.250474e-06 5.691750e-05 2.682360e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 554 567 - O_Lyso_70 C_Lyso_72 1 1.702450e-03 3.967267e-06 ; 0.364113 1.826407e-01 9.020975e-01 2.587312e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 554 568 - O_Lyso_70 O_Lyso_72 1 1.831892e-03 1.194202e-05 ; 0.432211 7.025253e-02 3.235984e-01 8.255097e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 554 569 - O_Lyso_70 N_Lyso_73 1 5.081496e-04 2.812974e-07 ; 0.286547 2.294867e-01 9.997113e-01 1.153067e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 554 570 - O_Lyso_70 CA_Lyso_73 1 1.018725e-03 1.194650e-06 ; 0.324736 2.171766e-01 9.999979e-01 1.465337e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 554 571 - O_Lyso_70 CB_Lyso_73 1 8.172024e-04 7.468143e-07 ; 0.311516 2.235562e-01 9.998872e-01 1.294238e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 554 572 - O_Lyso_70 C_Lyso_73 1 1.566426e-03 1.970209e-06 ; 0.328549 3.113489e-01 9.998038e-01 2.347287e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 554 573 - O_Lyso_70 O_Lyso_73 1 5.819328e-03 3.701777e-05 ; 0.430450 2.287049e-01 6.696501e-01 7.842057e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 554 574 - O_Lyso_70 N_Lyso_74 1 3.695157e-04 1.003984e-07 ; 0.254497 3.400000e-01 1.000000e+00 7.502800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 554 575 - O_Lyso_70 CA_Lyso_74 1 1.991005e-03 2.914779e-06 ; 0.336968 3.400000e-01 9.999992e-01 1.220610e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 554 576 - O_Lyso_70 CB_Lyso_74 1 9.621027e-04 7.237775e-07 ; 0.301576 3.197259e-01 9.999900e-01 1.994818e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 554 577 - O_Lyso_70 C_Lyso_74 1 0.000000e+00 1.206276e-06 ; 0.321209 -1.206276e-06 6.480000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 554 578 - O_Lyso_70 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 579 - O_Lyso_70 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 586 - O_Lyso_70 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 597 - O_Lyso_70 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 601 - O_Lyso_70 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 609 - O_Lyso_70 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 617 - O_Lyso_70 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 628 - O_Lyso_70 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 633 - O_Lyso_70 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 636 - O_Lyso_70 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 641 - O_Lyso_70 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 650 - O_Lyso_70 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 658 - O_Lyso_70 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 667 - O_Lyso_70 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 674 - O_Lyso_70 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 681 - O_Lyso_70 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 693 - O_Lyso_70 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 698 - O_Lyso_70 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 699 - O_Lyso_70 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 701 - O_Lyso_70 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 707 - O_Lyso_70 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 715 - O_Lyso_70 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 720 - O_Lyso_70 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 721 - O_Lyso_70 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 723 - O_Lyso_70 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 728 - O_Lyso_70 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 735 - O_Lyso_70 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 746 - O_Lyso_70 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 757 - O_Lyso_70 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 762 - O_Lyso_70 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 767 - O_Lyso_70 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 772 - O_Lyso_70 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 780 - O_Lyso_70 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 785 - O_Lyso_70 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 788 - O_Lyso_70 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 796 - O_Lyso_70 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 803 - O_Lyso_70 CA_Lyso_104 1 1.784406e-02 1.449534e-04 ; 0.448355 5.491599e-01 4.107855e-03 8.105750e-05 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 554 805 - O_Lyso_70 CB_Lyso_104 1 5.598575e-03 3.192047e-05 ; 0.422667 2.454854e-01 2.079347e-03 1.198500e-05 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 554 806 - O_Lyso_70 CG_Lyso_104 1 6.520155e-03 2.368358e-05 ; 0.392071 4.487542e-01 3.279820e-03 2.810325e-04 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 807 - O_Lyso_70 CD1_Lyso_104 1 3.874582e-03 5.009780e-06 ; 0.330065 7.491541e-01 6.895480e-02 1.285620e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 808 - O_Lyso_70 CD2_Lyso_104 1 3.874582e-03 5.009780e-06 ; 0.330065 7.491541e-01 6.895480e-02 1.285620e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 809 - O_Lyso_70 CE1_Lyso_104 1 2.105484e-03 2.613599e-06 ; 0.327829 4.240382e-01 3.951154e-01 1.526995e-01 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 810 - O_Lyso_70 CE2_Lyso_104 1 2.105484e-03 2.613599e-06 ; 0.327829 4.240382e-01 3.951154e-01 1.526995e-01 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 811 - O_Lyso_70 CZ_Lyso_104 1 1.978366e-03 2.575572e-06 ; 0.330441 3.799088e-01 6.465289e-01 2.758484e-01 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 554 812 - O_Lyso_70 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 814 - O_Lyso_70 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 820 - O_Lyso_70 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 823 - O_Lyso_70 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 831 - O_Lyso_70 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 835 - O_Lyso_70 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 841 - O_Lyso_70 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 842 - O_Lyso_70 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 844 - O_Lyso_70 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 851 - O_Lyso_70 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 855 - O_Lyso_70 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 862 - O_Lyso_70 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 867 - O_Lyso_70 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 871 - O_Lyso_70 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 882 - O_Lyso_70 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 889 - O_Lyso_70 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 894 - O_Lyso_70 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 897 - O_Lyso_70 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 903 - O_Lyso_70 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 911 - O_Lyso_70 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 922 - O_Lyso_70 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 930 - O_Lyso_70 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 938 - O_Lyso_70 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 944 - O_Lyso_70 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 947 - O_Lyso_70 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 953 - O_Lyso_70 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 956 - O_Lyso_70 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 965 - O_Lyso_70 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 976 - O_Lyso_70 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 990 - O_Lyso_70 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 995 - O_Lyso_70 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 996 - O_Lyso_70 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 998 - O_Lyso_70 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1004 - O_Lyso_70 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1005 - O_Lyso_70 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1007 - O_Lyso_70 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1012 - O_Lyso_70 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1017 - O_Lyso_70 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1024 - O_Lyso_70 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1029 - O_Lyso_70 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1032 - O_Lyso_70 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1040 - O_Lyso_70 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1045 - O_Lyso_70 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1054 - O_Lyso_70 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1060 - O_Lyso_70 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1071 - O_Lyso_70 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1085 - O_Lyso_70 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1097 - O_Lyso_70 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1102 - O_Lyso_70 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1105 - O_Lyso_70 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1111 - O_Lyso_70 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1114 - O_Lyso_70 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1121 - O_Lyso_70 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1128 - O_Lyso_70 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1133 - O_Lyso_70 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1136 - O_Lyso_70 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1147 - O_Lyso_70 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1152 - O_Lyso_70 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1161 - O_Lyso_70 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1172 - O_Lyso_70 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1179 - O_Lyso_70 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1187 - O_Lyso_70 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1194 - O_Lyso_70 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1201 - O_Lyso_70 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1206 - O_Lyso_70 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1217 - O_Lyso_70 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1224 - O_Lyso_70 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1228 - O_Lyso_70 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1235 - O_Lyso_70 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1249 - O_Lyso_70 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1254 - O_Lyso_70 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1255 - O_Lyso_70 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1257 - O_Lyso_70 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1262 - O_Lyso_70 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 554 1274 - O_Lyso_70 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1283 - O_Lyso_70 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 554 1284 - N_Lyso_71 CA_Lyso_72 1 0.000000e+00 3.781263e-06 ; 0.353294 -3.781263e-06 1.000000e+00 9.999129e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 555 563 - N_Lyso_71 CB_Lyso_72 1 0.000000e+00 5.688476e-06 ; 0.365524 -5.688476e-06 5.598271e-01 1.493114e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 555 564 - N_Lyso_71 CG_Lyso_72 1 0.000000e+00 1.995175e-06 ; 0.334964 -1.995175e-06 5.647500e-06 2.298044e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 555 565 - N_Lyso_71 OD1_Lyso_72 1 0.000000e+00 5.201732e-07 ; 0.299465 -5.201732e-07 7.022500e-06 1.323994e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 555 566 - N_Lyso_71 OD2_Lyso_72 1 0.000000e+00 5.201732e-07 ; 0.299465 -5.201732e-07 7.022500e-06 1.323994e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 555 567 - N_Lyso_71 C_Lyso_72 1 2.672292e-03 1.310568e-05 ; 0.412189 1.362224e-01 4.676693e-01 3.307789e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 555 568 - N_Lyso_71 N_Lyso_73 1 2.966815e-03 9.102526e-06 ; 0.381193 2.417458e-01 7.846862e-01 7.130948e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 555 570 - N_Lyso_71 CA_Lyso_73 1 1.161920e-02 1.156328e-04 ; 0.463786 2.918846e-01 7.757618e-01 2.659232e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 555 571 - N_Lyso_71 CB_Lyso_73 1 4.779436e-03 3.338211e-05 ; 0.437209 1.710722e-01 3.744564e-02 9.801700e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 555 572 - N_Lyso_71 N_Lyso_74 1 3.189357e-03 1.230594e-05 ; 0.396037 2.066482e-01 7.478952e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 555 575 - N_Lyso_71 CA_Lyso_74 1 1.255133e-02 1.390221e-04 ; 0.472134 2.832928e-01 3.319761e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 555 576 - N_Lyso_71 CB_Lyso_74 1 7.146564e-03 4.025674e-05 ; 0.421816 3.171728e-01 6.415405e-01 3.757975e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 555 577 - N_Lyso_71 CG2_Lyso_100 1 0.000000e+00 3.995226e-06 ; 0.354918 -3.995226e-06 5.562250e-05 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 555 777 - N_Lyso_71 CD_Lyso_100 1 0.000000e+00 4.038439e-06 ; 0.355237 -4.038439e-06 5.003000e-05 0.000000e+00 0.001403 0.001199 2.742926e-06 0.498753 True md_ensemble 555 778 - N_Lyso_71 CG_Lyso_104 1 0.000000e+00 2.492471e-06 ; 0.341234 -2.492471e-06 1.487250e-05 0.000000e+00 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 807 - N_Lyso_71 CD1_Lyso_104 1 1.498877e-02 3.290181e-05 ; 0.360503 1.707074e+00 5.509052e-02 2.029900e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 808 - N_Lyso_71 CD2_Lyso_104 1 1.498877e-02 3.290181e-05 ; 0.360503 1.707074e+00 5.509052e-02 2.029900e-04 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 809 - N_Lyso_71 CE1_Lyso_104 1 1.156901e-02 2.217700e-05 ; 0.352453 1.508793e+00 4.466832e-01 1.516653e-02 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 810 - N_Lyso_71 CE2_Lyso_104 1 1.156901e-02 2.217700e-05 ; 0.352453 1.508793e+00 4.466832e-01 1.516653e-02 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 811 - N_Lyso_71 CZ_Lyso_104 1 6.136537e-03 8.866659e-06 ; 0.336232 1.061761e+00 7.843588e-01 7.255666e-02 0.001403 0.001199 1.508149e-06 0.474502 True md_ensemble 555 812 - CA_Lyso_71 CB_Lyso_72 1 0.000000e+00 4.307049e-05 ; 0.432695 -4.307049e-05 1.000000e+00 9.999881e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 556 564 - CA_Lyso_71 CG_Lyso_72 1 0.000000e+00 4.752937e-05 ; 0.436261 -4.752937e-05 3.750318e-01 7.437153e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 556 565 - CA_Lyso_71 OD1_Lyso_72 1 0.000000e+00 2.058300e-05 ; 0.406873 -2.058300e-05 8.007346e-02 2.707815e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 556 566 - CA_Lyso_71 OD2_Lyso_72 1 0.000000e+00 2.058300e-05 ; 0.406873 -2.058300e-05 8.007346e-02 2.707815e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 556 567 - CA_Lyso_71 C_Lyso_72 1 0.000000e+00 9.449334e-06 ; 0.381315 -9.449334e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 556 568 - CA_Lyso_71 O_Lyso_72 1 0.000000e+00 4.200860e-05 ; 0.431796 -4.200860e-05 1.828694e-01 7.453302e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 556 569 - CA_Lyso_71 N_Lyso_73 1 0.000000e+00 3.969699e-06 ; 0.354729 -3.969699e-06 9.999980e-01 4.825074e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 556 570 - CA_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.125434e-05 ; 0.407963 -2.125434e-05 1.000000e+00 4.857079e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 556 571 - CA_Lyso_71 CB_Lyso_73 1 6.715595e-03 1.230065e-04 ; 0.513421 9.166022e-02 6.821302e-01 1.147611e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 556 572 - CA_Lyso_71 C_Lyso_73 1 9.850492e-03 1.190943e-04 ; 0.479077 2.036877e-01 9.326110e-01 1.776452e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 556 573 - CA_Lyso_71 N_Lyso_74 1 4.275804e-03 1.587770e-05 ; 0.393515 2.878644e-01 1.000000e+00 3.706625e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 556 575 - CA_Lyso_71 CA_Lyso_74 1 6.655411e-03 4.847515e-05 ; 0.440275 2.284392e-01 1.000000e+00 1.177134e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 556 576 - CA_Lyso_71 CB_Lyso_74 1 2.733537e-03 7.604520e-06 ; 0.375023 2.456507e-01 9.999933e-01 8.423090e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 556 577 - CA_Lyso_71 C_Lyso_74 1 1.728339e-02 2.372080e-04 ; 0.489309 3.148247e-01 6.129061e-01 4.591025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 556 578 - CA_Lyso_71 N_Lyso_75 1 1.154220e-02 9.912758e-05 ; 0.452534 3.359869e-01 9.249315e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 556 580 - CA_Lyso_71 CA_Lyso_75 1 3.588960e-02 9.597527e-04 ; 0.546846 3.355196e-01 9.165640e-01 2.496875e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 556 581 - CA_Lyso_71 CB_Lyso_75 1 2.703675e-02 5.395514e-04 ; 0.520810 3.387008e-01 9.750527e-01 2.845400e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 556 582 - CA_Lyso_71 CG1_Lyso_75 1 1.053557e-02 1.555905e-04 ; 0.495322 1.783499e-01 4.313815e-02 4.999575e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 556 583 - CA_Lyso_71 CG2_Lyso_75 1 1.522354e-02 1.725349e-04 ; 0.473944 3.358104e-01 9.217618e-01 7.867125e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 556 584 - CA_Lyso_71 CA_Lyso_100 1 0.000000e+00 7.826996e-05 ; 0.454778 -7.826996e-05 3.253600e-04 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 556 774 - CA_Lyso_71 CB_Lyso_100 1 2.091620e-01 5.942009e-03 ; 0.552385 1.840655e+00 4.834276e-01 7.799810e-03 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 556 775 - CA_Lyso_71 CG1_Lyso_100 1 1.695710e-01 3.429787e-03 ; 0.521978 2.095927e+00 2.391347e-01 2.176890e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 556 776 - CA_Lyso_71 CG2_Lyso_100 1 3.108137e-02 2.593922e-04 ; 0.450377 9.310723e-01 9.717451e-01 1.204943e-01 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 556 777 - CA_Lyso_71 CD_Lyso_100 1 5.260980e-02 6.352893e-04 ; 0.478980 1.089185e+00 3.654248e-01 3.178758e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 556 778 - CA_Lyso_71 CA_Lyso_104 1 9.785721e-02 3.248584e-03 ; 0.566914 7.369391e-01 6.258292e-03 2.395900e-04 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 556 805 - CA_Lyso_71 CB_Lyso_104 1 1.276715e-01 2.519754e-03 ; 0.519849 1.617222e+00 4.503888e-02 2.678750e-04 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 556 806 - CA_Lyso_71 CG_Lyso_104 1 8.140192e-02 1.035083e-03 ; 0.483122 1.600421e+00 4.337396e-02 4.415425e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 807 - CA_Lyso_71 CD1_Lyso_104 1 2.493845e-02 1.329362e-04 ; 0.417954 1.169596e+00 3.035049e-01 2.204598e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 808 - CA_Lyso_71 CD2_Lyso_104 1 2.493845e-02 1.329362e-04 ; 0.417954 1.169596e+00 3.035049e-01 2.204598e-02 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 809 - CA_Lyso_71 CE1_Lyso_104 1 4.470209e-03 1.251759e-05 ; 0.375433 3.990938e-01 7.221367e-01 2.951355e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 810 - CA_Lyso_71 CE2_Lyso_104 1 4.470209e-03 1.251759e-05 ; 0.375433 3.990938e-01 7.221367e-01 2.951355e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 811 - CA_Lyso_71 CZ_Lyso_104 1 1.962839e-03 4.702723e-06 ; 0.365800 2.048142e-01 8.471811e-01 5.352399e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 556 812 - CB_Lyso_71 CA_Lyso_72 1 0.000000e+00 5.220166e-05 ; 0.439684 -5.220166e-05 9.999964e-01 9.999878e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 557 563 - CB_Lyso_71 CB_Lyso_72 1 0.000000e+00 2.352664e-05 ; 0.411431 -2.352664e-05 9.982856e-01 8.994973e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 557 564 - CB_Lyso_71 CG_Lyso_72 1 0.000000e+00 2.684248e-05 ; 0.415976 -2.684248e-05 2.701604e-01 1.142052e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 557 565 - CB_Lyso_71 OD1_Lyso_72 1 0.000000e+00 8.378966e-06 ; 0.377514 -8.378966e-06 1.006727e-01 4.671885e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 557 566 - CB_Lyso_71 OD2_Lyso_72 1 0.000000e+00 8.378966e-06 ; 0.377514 -8.378966e-06 1.006727e-01 4.671885e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 557 567 - CB_Lyso_71 C_Lyso_72 1 0.000000e+00 4.654950e-05 ; 0.435505 -4.654950e-05 7.754537e-01 8.597515e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 557 568 - CB_Lyso_71 N_Lyso_73 1 0.000000e+00 5.833539e-06 ; 0.366292 -5.833539e-06 5.060840e-03 1.867983e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 557 570 - CB_Lyso_71 CA_Lyso_73 1 0.000000e+00 5.156754e-05 ; 0.439236 -5.156754e-05 4.348457e-03 2.943851e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 557 571 - CB_Lyso_71 N_Lyso_74 1 0.000000e+00 1.413251e-05 ; 0.394323 -1.413251e-05 9.138985e-03 6.029307e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 557 575 - CB_Lyso_71 CA_Lyso_74 1 2.055861e-02 5.694676e-04 ; 0.550063 1.855490e-01 7.892549e-01 2.139204e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 557 576 - CB_Lyso_71 CB_Lyso_74 1 9.565455e-03 1.072118e-04 ; 0.473067 2.133578e-01 9.303149e-01 1.468313e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 557 577 - CB_Lyso_71 C_Lyso_74 1 0.000000e+00 1.719312e-05 ; 0.400817 -1.719312e-05 1.650625e-04 7.494425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 557 578 - CB_Lyso_71 N_Lyso_75 1 0.000000e+00 7.624333e-06 ; 0.374556 -7.624333e-06 1.288222e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 557 580 - CB_Lyso_71 CA_Lyso_75 1 1.895351e-02 6.607092e-04 ; 0.571549 1.359281e-01 1.890637e-02 6.499700e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 557 581 - CB_Lyso_71 CB_Lyso_75 1 3.187790e-02 9.012524e-04 ; 0.551941 2.818857e-01 6.242781e-01 2.599243e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 557 582 - CB_Lyso_71 CG1_Lyso_75 1 7.379882e-03 1.141787e-04 ; 0.499179 1.192488e-01 2.276520e-02 2.239820e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 557 583 - CB_Lyso_71 CG2_Lyso_75 1 1.346047e-02 1.763269e-04 ; 0.485523 2.568870e-01 7.817209e-01 5.292185e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 557 584 - CB_Lyso_71 CA_Lyso_100 1 9.192085e-02 3.030741e-03 ; 0.566269 6.969783e-01 5.721975e-03 0.000000e+00 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 557 774 - CB_Lyso_71 CB_Lyso_100 1 1.934104e-01 4.632033e-03 ; 0.536886 2.018962e+00 6.305686e-01 6.821312e-03 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 557 775 - CB_Lyso_71 CG1_Lyso_100 1 1.720093e-01 3.039129e-03 ; 0.510348 2.433854e+00 3.367062e-01 1.436830e-03 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 557 776 - CB_Lyso_71 CG2_Lyso_100 1 2.968418e-02 1.783873e-04 ; 0.426389 1.234884e+00 9.835448e-01 6.171440e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 557 777 - CB_Lyso_71 CD_Lyso_100 1 6.023694e-02 7.438358e-04 ; 0.480768 1.219520e+00 4.498671e-01 2.921709e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 557 778 - CB_Lyso_71 C_Lyso_100 1 0.000000e+00 2.371995e-05 ; 0.411711 -2.371995e-05 4.912500e-06 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 779 - CB_Lyso_71 CA_Lyso_104 1 0.000000e+00 1.080785e-04 ; 0.467174 -1.080785e-04 1.528000e-05 3.736750e-05 0.001403 0.001199 6.555574e-05 0.649759 True md_ensemble 557 805 - CB_Lyso_71 CB_Lyso_104 1 5.469656e-02 1.209677e-03 ; 0.529808 6.182877e-01 4.796505e-03 0.000000e+00 0.001403 0.001199 3.181365e-05 0.611767 True md_ensemble 557 806 - CB_Lyso_71 CG_Lyso_104 1 3.104976e-02 4.389284e-04 ; 0.491725 5.491145e-01 4.107437e-03 2.616125e-04 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 807 - CB_Lyso_71 CD1_Lyso_104 1 5.431170e-02 4.544153e-04 ; 0.450568 1.622833e+00 1.373363e-01 3.611035e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 808 - CB_Lyso_71 CD2_Lyso_104 1 5.431170e-02 4.544153e-04 ; 0.450568 1.622833e+00 1.373363e-01 3.611035e-03 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 809 - CB_Lyso_71 CE1_Lyso_104 1 1.261153e-02 6.170306e-05 ; 0.412025 6.444195e-01 5.506177e-01 1.298310e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 810 - CB_Lyso_71 CE2_Lyso_104 1 1.261153e-02 6.170306e-05 ; 0.412025 6.444195e-01 5.506177e-01 1.298310e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 811 - CB_Lyso_71 CZ_Lyso_104 1 6.563167e-03 2.811119e-05 ; 0.402990 3.830785e-01 7.932291e-01 3.360430e-01 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 557 812 - CG1_Lyso_71 O_Lyso_71 1 0.000000e+00 3.164636e-06 ; 0.348092 -3.164636e-06 9.993453e-01 9.260454e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 558 561 - CG1_Lyso_71 N_Lyso_72 1 0.000000e+00 3.684255e-06 ; 0.352530 -3.684255e-06 9.953123e-01 9.843068e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 558 562 - CG1_Lyso_71 CA_Lyso_72 1 0.000000e+00 2.472018e-05 ; 0.413131 -2.472018e-05 9.245867e-01 7.672441e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 558 563 - CG1_Lyso_71 CB_Lyso_72 1 0.000000e+00 1.950152e-05 ; 0.405047 -1.950152e-05 3.098053e-01 1.980778e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 558 564 - CG1_Lyso_71 CG_Lyso_72 1 0.000000e+00 1.467807e-05 ; 0.395569 -1.467807e-05 6.651290e-02 4.080186e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 558 565 - CG1_Lyso_71 OD1_Lyso_72 1 0.000000e+00 5.387864e-06 ; 0.363874 -5.387864e-06 6.133326e-02 2.200860e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 558 566 - CG1_Lyso_71 OD2_Lyso_72 1 0.000000e+00 5.387864e-06 ; 0.363874 -5.387864e-06 6.133326e-02 2.200860e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 558 567 - CG1_Lyso_71 C_Lyso_72 1 0.000000e+00 7.164764e-06 ; 0.372621 -7.164764e-06 9.765500e-05 4.029628e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 558 568 - CG1_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.783327e-04 ; 0.487083 -1.783327e-04 2.617273e-02 1.922468e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 558 576 - CG1_Lyso_71 CB_Lyso_74 1 4.745464e-03 4.131407e-05 ; 0.453562 1.362697e-01 1.847347e-01 1.305412e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 558 577 - CG1_Lyso_71 N_Lyso_75 1 0.000000e+00 2.839000e-06 ; 0.344956 -2.839000e-06 1.066895e-03 2.780575e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 558 580 - CG1_Lyso_71 CA_Lyso_75 1 1.621181e-02 3.189875e-04 ; 0.519585 2.059821e-01 9.796402e-02 1.784610e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 558 581 - CG1_Lyso_71 CB_Lyso_75 1 1.190058e-02 1.393386e-04 ; 0.476523 2.541000e-01 7.242864e-01 5.176425e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 558 582 - CG1_Lyso_71 CG1_Lyso_75 1 2.074050e-03 8.690741e-06 ; 0.401519 1.237433e-01 3.225398e-02 2.907825e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 558 583 - CG1_Lyso_71 CG2_Lyso_75 1 3.020743e-03 9.077932e-06 ; 0.379879 2.512931e-01 7.854086e-01 5.928160e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 558 584 - CG1_Lyso_71 OH_Lyso_88 1 0.000000e+00 4.408717e-06 ; 0.357843 -4.408717e-06 6.300000e-07 0.000000e+00 0.001403 0.001199 2.076926e-06 0.487326 True md_ensemble 558 691 - CG1_Lyso_71 CA_Lyso_100 1 4.666891e-02 9.427779e-04 ; 0.521872 5.775452e-01 4.377780e-03 7.415000e-06 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 558 774 - CG1_Lyso_71 CB_Lyso_100 1 5.849920e-02 6.842039e-04 ; 0.476437 1.250416e+00 6.830727e-01 4.139389e-02 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 558 775 - CG1_Lyso_71 CG1_Lyso_100 1 3.817906e-02 2.423635e-04 ; 0.430302 1.503569e+00 5.345424e-01 1.836353e-02 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 558 776 - CG1_Lyso_71 CG2_Lyso_100 1 8.470209e-03 2.211780e-05 ; 0.371086 8.109357e-01 8.607418e-01 1.397218e-01 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 558 777 - CG1_Lyso_71 CD_Lyso_100 1 1.015642e-02 3.515443e-05 ; 0.388932 7.335689e-01 5.863368e-01 1.132063e-01 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 558 778 - CG1_Lyso_71 C_Lyso_100 1 0.000000e+00 7.932677e-06 ; 0.375796 -7.932677e-06 1.250250e-05 0.000000e+00 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 779 - CG1_Lyso_71 CA_Lyso_101 1 0.000000e+00 4.632068e-05 ; 0.435326 -4.632068e-05 1.995000e-06 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 558 782 - CG1_Lyso_71 CA_Lyso_104 1 0.000000e+00 2.620890e-05 ; 0.415149 -2.620890e-05 5.954250e-04 2.501900e-04 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 558 805 - CG1_Lyso_71 CB_Lyso_104 1 3.033199e-02 2.525948e-04 ; 0.450216 9.105782e-01 9.236945e-03 2.117650e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 558 806 - CG1_Lyso_71 CG_Lyso_104 1 2.523860e-02 1.391395e-04 ; 0.420305 1.144511e+00 1.560664e-02 2.306450e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 807 - CG1_Lyso_71 CD1_Lyso_104 1 8.621999e-03 1.898007e-05 ; 0.360674 9.791701e-01 3.688563e-02 4.106185e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 808 - CG1_Lyso_71 CD2_Lyso_104 1 8.621999e-03 1.898007e-05 ; 0.360674 9.791701e-01 3.688563e-02 4.106185e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 809 - CG1_Lyso_71 CE1_Lyso_104 1 0.000000e+00 1.310694e-06 ; 0.323439 -1.310694e-06 9.476370e-02 8.916536e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 810 - CG1_Lyso_71 CE2_Lyso_104 1 0.000000e+00 1.310694e-06 ; 0.323439 -1.310694e-06 9.476370e-02 8.916536e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 811 - CG1_Lyso_71 CZ_Lyso_104 1 0.000000e+00 5.498553e-06 ; 0.364491 -5.498553e-06 9.839360e-02 2.033290e-01 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 558 812 - CG2_Lyso_71 O_Lyso_71 1 0.000000e+00 6.899718e-06 ; 0.371452 -6.899718e-06 9.423945e-01 9.598273e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 559 561 - CG2_Lyso_71 N_Lyso_72 1 0.000000e+00 9.010804e-06 ; 0.379808 -9.010804e-06 9.965290e-01 9.588672e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 559 562 - CG2_Lyso_71 CA_Lyso_72 1 0.000000e+00 7.279156e-05 ; 0.452036 -7.279156e-05 2.964199e-01 6.078289e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 559 563 - CG2_Lyso_71 CB_Lyso_72 1 0.000000e+00 5.038594e-05 ; 0.438388 -5.038594e-05 5.445284e-02 1.449921e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 559 564 - CG2_Lyso_71 CG_Lyso_72 1 0.000000e+00 3.813916e-05 ; 0.428332 -3.813916e-05 1.629735e-02 4.717951e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 559 565 - CG2_Lyso_71 OD1_Lyso_72 1 0.000000e+00 1.049204e-05 ; 0.384655 -1.049204e-05 7.891252e-03 2.545586e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 559 566 - CG2_Lyso_71 OD2_Lyso_72 1 0.000000e+00 1.049204e-05 ; 0.384655 -1.049204e-05 7.891252e-03 2.545586e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 559 567 - CG2_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.165986e-04 ; 0.470137 -1.165986e-04 3.724680e-02 1.332745e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 559 576 - CG2_Lyso_71 CB_Lyso_74 1 3.605169e-03 2.396552e-05 ; 0.433621 1.355827e-01 1.375165e-01 9.848172e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 559 577 - CG2_Lyso_71 C_Lyso_74 1 0.000000e+00 8.443455e-06 ; 0.377755 -8.443455e-06 7.417500e-06 3.406150e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 559 578 - CG2_Lyso_71 N_Lyso_75 1 0.000000e+00 3.025190e-06 ; 0.346787 -3.025190e-06 6.811100e-04 2.570475e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 559 580 - CG2_Lyso_71 CA_Lyso_75 1 6.050099e-03 1.181556e-04 ; 0.518938 7.744806e-02 6.063775e-03 1.144547e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 559 581 - CG2_Lyso_71 CB_Lyso_75 1 8.790504e-03 1.314726e-04 ; 0.496368 1.469374e-01 4.509947e-02 2.589895e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 559 582 - CG2_Lyso_71 CG1_Lyso_75 1 0.000000e+00 3.893997e-05 ; 0.429075 -3.893997e-05 6.023547e-03 2.594892e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 559 583 - CG2_Lyso_71 CG2_Lyso_75 1 2.848970e-03 1.277046e-05 ; 0.406056 1.588946e-01 7.085257e-02 3.224685e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 559 584 - CG2_Lyso_71 CA_Lyso_100 1 5.797840e-02 1.143334e-03 ; 0.519778 7.350201e-01 6.231425e-03 2.251500e-05 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 559 774 - CG2_Lyso_71 CB_Lyso_100 1 1.286561e-01 1.545800e-03 ; 0.478579 2.676994e+00 4.847173e-01 1.161317e-03 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 559 775 - CG2_Lyso_71 CG1_Lyso_100 1 5.499247e-02 3.525581e-04 ; 0.431011 2.144449e+00 1.468755e-01 1.614625e-04 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 559 776 - CG2_Lyso_71 CG2_Lyso_100 1 1.774235e-02 4.124181e-05 ; 0.363961 1.908204e+00 8.616119e-01 1.194792e-02 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 559 777 - CG2_Lyso_71 CD_Lyso_100 1 2.764693e-02 1.057044e-04 ; 0.395434 1.807760e+00 1.421419e-01 2.468905e-03 0.001403 0.001199 8.595562e-06 0.548560 True md_ensemble 559 778 - CG2_Lyso_71 CA_Lyso_104 1 0.000000e+00 3.683693e-05 ; 0.427094 -3.683693e-05 2.930750e-05 0.000000e+00 0.001403 0.001199 2.373791e-05 0.597019 True md_ensemble 559 805 - CG2_Lyso_71 CB_Lyso_104 1 4.582777e-02 5.523130e-04 ; 0.478824 9.506313e-01 1.010481e-02 8.135000e-05 0.001403 0.001199 1.151981e-05 0.562111 True md_ensemble 559 806 - CG2_Lyso_71 CG_Lyso_104 1 4.149151e-02 3.005772e-04 ; 0.439879 1.431866e+00 2.972398e-02 2.226150e-04 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 807 - CG2_Lyso_71 CD1_Lyso_104 1 2.415309e-02 7.763068e-05 ; 0.384158 1.878677e+00 2.589581e-01 3.836722e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 808 - CG2_Lyso_71 CD2_Lyso_104 1 2.415309e-02 7.763068e-05 ; 0.384158 1.878677e+00 2.589581e-01 3.836722e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 809 - CG2_Lyso_71 CE1_Lyso_104 1 5.610525e-03 9.579880e-06 ; 0.345721 8.214610e-01 6.226734e-01 9.871954e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 810 - CG2_Lyso_71 CE2_Lyso_104 1 5.610525e-03 9.579880e-06 ; 0.345721 8.214610e-01 6.226734e-01 9.871954e-02 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 811 - CG2_Lyso_71 CZ_Lyso_104 1 3.156814e-03 4.920981e-06 ; 0.340513 5.062747e-01 8.256902e-01 2.653732e-01 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 559 812 - C_Lyso_71 CG_Lyso_72 1 0.000000e+00 1.164159e-05 ; 0.388002 -1.164159e-05 5.763198e-01 9.150440e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 560 565 - C_Lyso_71 OD1_Lyso_72 1 0.000000e+00 3.697085e-06 ; 0.352632 -3.697085e-06 1.691647e-01 3.292483e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 560 566 - C_Lyso_71 OD2_Lyso_72 1 0.000000e+00 3.697085e-06 ; 0.352632 -3.697085e-06 1.691647e-01 3.292483e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 560 567 - C_Lyso_71 O_Lyso_72 1 0.000000e+00 5.622828e-06 ; 0.365171 -5.622828e-06 9.999929e-01 9.414046e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 560 569 - C_Lyso_71 N_Lyso_73 1 0.000000e+00 1.250318e-06 ; 0.322170 -1.250318e-06 9.999981e-01 9.845534e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 560 570 - C_Lyso_71 CA_Lyso_73 1 0.000000e+00 4.484132e-06 ; 0.358349 -4.484132e-06 1.000000e+00 8.936023e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 560 571 - C_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.064784e-05 ; 0.385128 -1.064784e-05 4.050170e-01 2.280431e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 560 572 - C_Lyso_71 C_Lyso_73 1 2.760077e-03 1.148230e-05 ; 0.401037 1.658645e-01 9.957359e-01 3.957442e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 560 573 - C_Lyso_71 N_Lyso_74 1 1.393782e-03 1.922603e-06 ; 0.333643 2.526039e-01 9.999841e-01 7.357800e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 560 575 - C_Lyso_71 CA_Lyso_74 1 3.578329e-03 1.370681e-05 ; 0.395557 2.335416e-01 1.000000e+00 1.065949e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 560 576 - C_Lyso_71 CB_Lyso_74 1 2.841997e-03 7.776536e-06 ; 0.373990 2.596576e-01 9.999722e-01 6.414657e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 560 577 - C_Lyso_71 C_Lyso_74 1 7.701886e-03 4.499594e-05 ; 0.424388 3.295800e-01 8.165880e-01 2.814875e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 560 578 - C_Lyso_71 N_Lyso_75 1 3.142029e-03 7.261860e-06 ; 0.363613 3.398697e-01 9.974692e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 560 580 - C_Lyso_71 CA_Lyso_75 1 1.088947e-02 8.725612e-05 ; 0.447334 3.397485e-01 9.951215e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 560 581 - C_Lyso_71 CB_Lyso_75 1 6.574251e-03 3.178312e-05 ; 0.411205 3.399664e-01 9.993470e-01 1.232025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 560 582 - C_Lyso_71 CG1_Lyso_75 1 3.276162e-03 1.383531e-05 ; 0.402041 1.939465e-01 5.842182e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 560 583 - C_Lyso_71 CG2_Lyso_75 1 4.751668e-03 1.669901e-05 ; 0.389919 3.380192e-01 9.622148e-01 6.220900e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 560 584 - C_Lyso_71 CB_Lyso_100 1 0.000000e+00 2.215570e-05 ; 0.409377 -2.215570e-05 1.100000e-05 0.000000e+00 0.001403 0.001199 1.305186e-05 0.567990 True md_ensemble 560 775 - C_Lyso_71 CG1_Lyso_100 1 0.000000e+00 7.686546e-06 ; 0.374810 -7.686546e-06 2.851750e-04 2.862000e-05 0.001403 0.001199 6.333961e-06 0.534779 True md_ensemble 560 776 - C_Lyso_71 CG2_Lyso_100 1 3.446763e-02 2.791223e-04 ; 0.448123 1.064066e+00 5.160262e-02 4.748870e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 560 777 - C_Lyso_71 CD_Lyso_100 1 2.469774e-02 1.846526e-04 ; 0.442198 8.258460e-01 3.745979e-02 5.880827e-03 0.001403 0.001199 4.726116e-06 0.521887 True md_ensemble 560 778 - C_Lyso_71 CD1_Lyso_104 1 0.000000e+00 3.266265e-06 ; 0.349010 -3.266265e-06 2.129750e-04 6.375000e-07 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 560 808 - C_Lyso_71 CD2_Lyso_104 1 0.000000e+00 3.266265e-06 ; 0.349010 -3.266265e-06 2.129750e-04 6.375000e-07 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 560 809 - C_Lyso_71 CE1_Lyso_104 1 7.618882e-03 4.910165e-05 ; 0.431387 2.955469e-01 2.148416e-02 1.107501e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 560 810 - C_Lyso_71 CE2_Lyso_104 1 7.618882e-03 4.910165e-05 ; 0.431387 2.955469e-01 2.148416e-02 1.107501e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 560 811 - C_Lyso_71 CZ_Lyso_104 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 2.153062e-02 5.632808e-02 0.001403 0.001199 2.598570e-06 0.496511 True md_ensemble 560 812 - O_Lyso_71 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 561 - O_Lyso_71 CB_Lyso_72 1 0.000000e+00 2.556140e-05 ; 0.414285 -2.556140e-05 1.000000e+00 9.999046e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 561 564 - O_Lyso_71 CG_Lyso_72 1 0.000000e+00 1.038755e-06 ; 0.317231 -1.038755e-06 1.921437e-03 2.077618e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 561 565 - O_Lyso_71 OD1_Lyso_72 1 0.000000e+00 4.194963e-05 ; 0.431745 -4.194963e-05 1.531395e-01 3.225127e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 561 566 - O_Lyso_71 OD2_Lyso_72 1 0.000000e+00 4.194963e-05 ; 0.431745 -4.194963e-05 1.531395e-01 3.225127e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 561 567 - O_Lyso_71 C_Lyso_72 1 0.000000e+00 4.894357e-07 ; 0.297949 -4.894357e-07 1.000000e+00 9.968214e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 561 568 - O_Lyso_71 O_Lyso_72 1 0.000000e+00 2.033929e-06 ; 0.335502 -2.033929e-06 1.000000e+00 9.619732e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 561 569 - O_Lyso_71 N_Lyso_73 1 0.000000e+00 2.280566e-06 ; 0.338717 -2.280566e-06 9.998165e-01 8.065056e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 561 570 - O_Lyso_71 CA_Lyso_73 1 0.000000e+00 4.388218e-06 ; 0.357704 -4.388218e-06 9.990391e-01 6.678156e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 561 571 - O_Lyso_71 CB_Lyso_73 1 0.000000e+00 2.184670e-06 ; 0.337507 -2.184670e-06 1.449860e-03 2.549217e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 561 572 - O_Lyso_71 C_Lyso_73 1 1.235078e-03 2.225637e-06 ; 0.348840 1.713462e-01 9.639782e-01 3.443855e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 561 573 - O_Lyso_71 O_Lyso_73 1 2.246800e-03 1.362279e-05 ; 0.427022 9.264093e-02 5.975770e-01 9.863684e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 561 574 - O_Lyso_71 N_Lyso_74 1 3.767441e-04 1.530601e-07 ; 0.272146 2.318307e-01 9.997361e-01 1.101717e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 561 575 - O_Lyso_71 CA_Lyso_74 1 8.230776e-04 8.024455e-07 ; 0.314893 2.110600e-01 9.999779e-01 1.650379e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 561 576 - O_Lyso_71 CB_Lyso_74 1 7.257485e-04 5.898765e-07 ; 0.305489 2.232293e-01 9.998940e-01 1.302499e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 561 577 - O_Lyso_71 C_Lyso_74 1 1.604682e-03 1.896434e-06 ; 0.325156 3.394535e-01 9.977344e-01 1.356197e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 561 578 - O_Lyso_71 O_Lyso_74 1 6.545760e-03 4.168892e-05 ; 0.430537 2.569447e-01 6.909438e-01 4.672392e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 561 579 - O_Lyso_71 N_Lyso_75 1 3.529152e-04 9.158040e-08 ; 0.252555 3.399995e-01 9.999903e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 561 580 - O_Lyso_71 CA_Lyso_75 1 2.106664e-03 3.263292e-06 ; 0.340155 3.399967e-01 9.999367e-01 4.622800e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 561 581 - O_Lyso_71 CB_Lyso_75 1 1.305353e-03 1.252906e-06 ; 0.314074 3.399985e-01 9.999705e-01 4.450075e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 561 582 - O_Lyso_71 CG1_Lyso_75 1 1.079169e-03 1.276404e-06 ; 0.325199 2.281030e-01 1.135083e-01 2.549075e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 561 583 - O_Lyso_71 CG2_Lyso_75 1 1.009050e-03 7.520721e-07 ; 0.301110 3.384588e-01 9.704752e-01 1.314417e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 561 584 - O_Lyso_71 C_Lyso_75 1 0.000000e+00 8.315358e-07 ; 0.311403 -8.315358e-07 1.296417e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 561 585 - O_Lyso_71 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 586 - O_Lyso_71 N_Lyso_76 1 0.000000e+00 7.382884e-07 ; 0.308332 -7.382884e-07 3.209750e-05 6.015675e-04 0.001403 0.001199 4.799381e-07 0.431321 True md_ensemble 561 587 - O_Lyso_71 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 597 - O_Lyso_71 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 601 - O_Lyso_71 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 609 - O_Lyso_71 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 617 - O_Lyso_71 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 628 - O_Lyso_71 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 633 - O_Lyso_71 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 636 - O_Lyso_71 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 641 - O_Lyso_71 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 650 - O_Lyso_71 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 658 - O_Lyso_71 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 667 - O_Lyso_71 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 674 - O_Lyso_71 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 681 - O_Lyso_71 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 693 - O_Lyso_71 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 698 - O_Lyso_71 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 699 - O_Lyso_71 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 701 - O_Lyso_71 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 707 - O_Lyso_71 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 715 - O_Lyso_71 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 720 - O_Lyso_71 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 721 - O_Lyso_71 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 723 - O_Lyso_71 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 728 - O_Lyso_71 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 735 - O_Lyso_71 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 746 - O_Lyso_71 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 757 - O_Lyso_71 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 762 - O_Lyso_71 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 767 - O_Lyso_71 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 772 - O_Lyso_71 CB_Lyso_100 1 0.000000e+00 4.495293e-06 ; 0.358424 -4.495293e-06 6.894700e-04 7.532625e-04 0.001403 0.001199 4.153495e-06 0.516300 True md_ensemble 561 775 - O_Lyso_71 CG1_Lyso_100 1 1.335992e-02 7.278866e-05 ; 0.419479 6.130331e-01 5.962050e-03 1.508290e-03 0.001403 0.001199 2.015656e-06 0.486112 True md_ensemble 561 776 - O_Lyso_71 CG2_Lyso_100 1 5.749121e-03 2.030322e-05 ; 0.390236 4.069847e-01 9.852393e-02 3.956038e-02 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 561 777 - O_Lyso_71 CD_Lyso_100 1 7.609559e-03 2.339090e-05 ; 0.381313 6.188880e-01 1.535665e-01 3.834288e-02 0.001403 0.001199 1.503992e-06 0.474393 True md_ensemble 561 778 - O_Lyso_71 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 780 - O_Lyso_71 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 785 - O_Lyso_71 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 788 - O_Lyso_71 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 796 - O_Lyso_71 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 803 - O_Lyso_71 CE1_Lyso_104 1 0.000000e+00 5.632255e-07 ; 0.301456 -5.632255e-07 2.274000e-04 1.465168e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 561 810 - O_Lyso_71 CE2_Lyso_104 1 0.000000e+00 5.632255e-07 ; 0.301456 -5.632255e-07 2.274000e-04 1.465168e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 561 811 - O_Lyso_71 CZ_Lyso_104 1 0.000000e+00 7.886611e-07 ; 0.310033 -7.886611e-07 1.114425e-04 4.840944e-02 0.001403 0.001199 8.269429e-07 0.451327 True md_ensemble 561 812 - O_Lyso_71 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 814 - O_Lyso_71 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 820 - O_Lyso_71 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 823 - O_Lyso_71 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 831 - O_Lyso_71 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 835 - O_Lyso_71 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 841 - O_Lyso_71 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 842 - O_Lyso_71 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 844 - O_Lyso_71 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 851 - O_Lyso_71 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 855 - O_Lyso_71 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 862 - O_Lyso_71 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 867 - O_Lyso_71 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 871 - O_Lyso_71 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 882 - O_Lyso_71 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 889 - O_Lyso_71 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 894 - O_Lyso_71 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 897 - O_Lyso_71 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 903 - O_Lyso_71 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 911 - O_Lyso_71 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 922 - O_Lyso_71 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 930 - O_Lyso_71 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 938 - O_Lyso_71 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 944 - O_Lyso_71 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 947 - O_Lyso_71 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 953 - O_Lyso_71 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 956 - O_Lyso_71 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 965 - O_Lyso_71 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 976 - O_Lyso_71 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 990 - O_Lyso_71 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 995 - O_Lyso_71 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 996 - O_Lyso_71 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 998 - O_Lyso_71 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1004 - O_Lyso_71 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1005 - O_Lyso_71 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1007 - O_Lyso_71 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1012 - O_Lyso_71 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1017 - O_Lyso_71 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1024 - O_Lyso_71 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1029 - O_Lyso_71 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1032 - O_Lyso_71 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1040 - O_Lyso_71 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1045 - O_Lyso_71 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1054 - O_Lyso_71 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1060 - O_Lyso_71 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1071 - O_Lyso_71 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1085 - O_Lyso_71 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1097 - O_Lyso_71 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1102 - O_Lyso_71 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1105 - O_Lyso_71 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1111 - O_Lyso_71 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1114 - O_Lyso_71 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1121 - O_Lyso_71 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1128 - O_Lyso_71 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1133 - O_Lyso_71 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1136 - O_Lyso_71 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1147 - O_Lyso_71 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1152 - O_Lyso_71 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1161 - O_Lyso_71 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1172 - O_Lyso_71 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1179 - O_Lyso_71 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1187 - O_Lyso_71 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1194 - O_Lyso_71 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1201 - O_Lyso_71 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1206 - O_Lyso_71 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1217 - O_Lyso_71 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1224 - O_Lyso_71 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1228 - O_Lyso_71 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1235 - O_Lyso_71 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1249 - O_Lyso_71 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1254 - O_Lyso_71 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1255 - O_Lyso_71 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1257 - O_Lyso_71 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1262 - O_Lyso_71 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 561 1274 - O_Lyso_71 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1283 - O_Lyso_71 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 561 1284 - N_Lyso_72 OD1_Lyso_72 1 0.000000e+00 1.269131e-06 ; 0.322571 -1.269131e-06 3.747974e-01 7.357443e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 562 566 - N_Lyso_72 OD2_Lyso_72 1 0.000000e+00 1.269131e-06 ; 0.322571 -1.269131e-06 3.747974e-01 7.357443e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 562 567 - N_Lyso_72 CA_Lyso_73 1 0.000000e+00 3.705146e-06 ; 0.352696 -3.705146e-06 1.000000e+00 9.999361e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 562 571 - N_Lyso_72 CB_Lyso_73 1 0.000000e+00 3.887785e-06 ; 0.354113 -3.887785e-06 3.128296e-01 1.560477e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 562 572 - N_Lyso_72 C_Lyso_73 1 2.990672e-03 1.496750e-05 ; 0.413584 1.493923e-01 3.971064e-01 2.174129e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 562 573 - N_Lyso_72 N_Lyso_74 1 3.732318e-03 1.181001e-05 ; 0.383159 2.948812e-01 7.779086e-01 2.515650e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 562 575 - N_Lyso_72 CA_Lyso_74 1 1.338237e-02 1.390818e-04 ; 0.467150 3.219108e-01 7.034556e-01 1.200297e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 562 576 - N_Lyso_72 CB_Lyso_74 1 3.808553e-03 2.693967e-05 ; 0.438132 1.346070e-01 1.842688e-02 1.037945e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 562 577 - N_Lyso_72 N_Lyso_75 1 1.633856e-03 6.521880e-06 ; 0.398284 1.023281e-01 9.836830e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 562 580 - N_Lyso_72 CA_Lyso_75 1 1.074740e-02 1.240001e-04 ; 0.475357 2.328762e-01 1.245481e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 562 581 - N_Lyso_72 CB_Lyso_75 1 1.017289e-02 7.786440e-05 ; 0.443931 3.322692e-01 8.604262e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 562 582 - N_Lyso_72 CG1_Lyso_75 1 2.606781e-03 1.128311e-05 ; 0.403696 1.505637e-01 2.513082e-02 2.080650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 562 583 - N_Lyso_72 CG2_Lyso_75 1 5.870054e-03 3.116569e-05 ; 0.417676 2.764061e-01 2.903673e-01 2.754875e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 562 584 - N_Lyso_72 NH1_Lyso_76 1 0.000000e+00 1.838302e-06 ; 0.332686 -1.838302e-06 9.325000e-07 1.043650e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 562 594 - N_Lyso_72 NH2_Lyso_76 1 0.000000e+00 1.838302e-06 ; 0.332686 -1.838302e-06 9.325000e-07 1.043650e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 562 595 - CA_Lyso_72 CB_Lyso_73 1 0.000000e+00 3.872936e-05 ; 0.428881 -3.872936e-05 9.999947e-01 9.999913e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 563 572 - CA_Lyso_72 C_Lyso_73 1 0.000000e+00 9.072009e-06 ; 0.380022 -9.072009e-06 9.999989e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 563 573 - CA_Lyso_72 O_Lyso_73 1 0.000000e+00 5.690515e-05 ; 0.442856 -5.690515e-05 6.952264e-02 6.686963e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 563 574 - CA_Lyso_72 N_Lyso_74 1 0.000000e+00 4.598681e-06 ; 0.359103 -4.598681e-06 9.999963e-01 4.553067e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 575 - CA_Lyso_72 CA_Lyso_74 1 0.000000e+00 2.675090e-05 ; 0.415858 -2.675090e-05 9.999953e-01 4.425960e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 563 576 - CA_Lyso_72 CB_Lyso_74 1 6.221258e-03 1.183233e-04 ; 0.516653 8.177606e-02 5.788865e-01 1.180301e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 563 577 - CA_Lyso_72 C_Lyso_74 1 9.936746e-03 1.324162e-04 ; 0.486911 1.864177e-01 7.734410e-01 2.061224e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 563 578 - CA_Lyso_72 N_Lyso_75 1 6.011052e-03 2.862339e-05 ; 0.410168 3.155876e-01 9.999749e-01 2.161947e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 580 - CA_Lyso_72 CA_Lyso_75 1 9.008762e-03 8.257767e-05 ; 0.457474 2.457014e-01 1.000000e+00 8.414843e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 563 581 - CA_Lyso_72 CB_Lyso_75 1 3.778932e-03 1.625120e-05 ; 0.403261 2.196811e-01 1.000000e+00 1.395687e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 563 582 - CA_Lyso_72 CG1_Lyso_75 1 4.914752e-03 2.618001e-05 ; 0.417905 2.306606e-01 8.271011e-01 9.324482e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 563 583 - CA_Lyso_72 CG2_Lyso_75 1 3.505650e-03 1.426732e-05 ; 0.399573 2.153450e-01 9.661974e-01 1.467143e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 563 584 - CA_Lyso_72 C_Lyso_75 1 1.708443e-02 2.439094e-04 ; 0.492536 2.991662e-01 4.520197e-01 4.999300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 563 585 - CA_Lyso_72 N_Lyso_76 1 1.154962e-02 9.893506e-05 ; 0.452339 3.370742e-01 9.446950e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 587 - CA_Lyso_72 CA_Lyso_76 1 3.453665e-02 8.815545e-04 ; 0.542619 3.382605e-01 9.667395e-01 2.171125e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 563 588 - CA_Lyso_72 CB_Lyso_76 1 2.247688e-02 3.755727e-04 ; 0.505622 3.362931e-01 9.304541e-01 7.502825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 563 589 - CA_Lyso_72 CG_Lyso_76 1 1.524279e-02 1.895078e-04 ; 0.481312 3.065078e-01 5.213843e-01 1.185700e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 563 590 - CA_Lyso_72 CD_Lyso_76 1 1.478448e-02 1.874175e-04 ; 0.482874 2.915693e-01 4.267460e-01 1.471838e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 563 591 - CA_Lyso_72 NE_Lyso_76 1 7.688579e-03 5.144564e-05 ; 0.434094 2.872656e-01 3.586384e-01 8.060250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 592 - CA_Lyso_72 CZ_Lyso_76 1 1.071930e-02 9.367931e-05 ; 0.453851 3.066405e-01 5.227307e-01 9.847050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 563 593 - CA_Lyso_72 NH1_Lyso_76 1 5.205359e-03 2.387189e-05 ; 0.407605 2.837622e-01 3.872432e-01 1.554555e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 594 - CA_Lyso_72 NH2_Lyso_76 1 5.205359e-03 2.387189e-05 ; 0.407605 2.837622e-01 3.872432e-01 1.554555e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 563 595 - CA_Lyso_72 CD_Lyso_100 1 0.000000e+00 5.566219e-05 ; 0.442042 -5.566219e-05 1.850000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 563 778 - CB_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.792244e-05 ; 0.417346 -2.792244e-05 1.000000e+00 9.999918e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 564 571 - CB_Lyso_72 CB_Lyso_73 1 0.000000e+00 1.493666e-05 ; 0.396145 -1.493666e-05 8.788049e-01 3.841076e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 564 572 - CB_Lyso_72 C_Lyso_73 1 0.000000e+00 8.806718e-05 ; 0.459270 -8.806718e-05 3.535710e-02 5.867523e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 564 573 - CB_Lyso_72 CA_Lyso_75 1 0.000000e+00 8.304096e-05 ; 0.457026 -8.304096e-05 3.537778e-02 1.403261e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 564 581 - CB_Lyso_72 CB_Lyso_75 1 1.331920e-02 2.268328e-04 ; 0.507230 1.955197e-01 7.240992e-01 1.616701e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 564 582 - CB_Lyso_72 CG1_Lyso_75 1 0.000000e+00 5.161166e-05 ; 0.439267 -5.161166e-05 3.356626e-02 1.212849e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 564 583 - CB_Lyso_72 CG2_Lyso_75 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 4.844775e-02 1.604158e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 564 584 - CB_Lyso_72 CA_Lyso_76 1 0.000000e+00 4.717606e-05 ; 0.435990 -4.717606e-05 5.523000e-05 1.295200e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 564 588 - CB_Lyso_72 CB_Lyso_76 1 7.193909e-03 1.165529e-04 ; 0.503029 1.110060e-01 1.164504e-02 1.097565e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 564 589 - CB_Lyso_72 CG_Lyso_76 1 1.358100e-02 1.824145e-04 ; 0.487552 2.527809e-01 2.424692e-01 1.777935e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 564 590 - CB_Lyso_72 CD_Lyso_76 1 8.932253e-03 8.356391e-05 ; 0.459032 2.386949e-01 2.785149e-01 2.685742e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 564 591 - CB_Lyso_72 NE_Lyso_76 1 5.125810e-03 2.302450e-05 ; 0.406198 2.852824e-01 3.450710e-01 2.499825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 564 592 - CB_Lyso_72 CZ_Lyso_76 1 4.358106e-03 1.696927e-05 ; 0.396638 2.798159e-01 4.638562e-01 2.010627e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 564 593 - CB_Lyso_72 NH1_Lyso_76 1 1.759114e-03 3.162004e-06 ; 0.348694 2.446616e-01 3.961640e-01 3.401752e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 564 594 - CB_Lyso_72 NH2_Lyso_76 1 1.759114e-03 3.162004e-06 ; 0.348694 2.446616e-01 3.961640e-01 3.401752e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 564 595 - CG_Lyso_72 O_Lyso_72 1 0.000000e+00 9.447303e-07 ; 0.314733 -9.447303e-07 7.393508e-01 6.442471e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 565 569 - CG_Lyso_72 N_Lyso_73 1 0.000000e+00 4.858124e-06 ; 0.360749 -4.858124e-06 8.469937e-01 7.730958e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 565 570 - CG_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.038616e-05 ; 0.406547 -2.038616e-05 5.982837e-01 3.637782e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 565 571 - CG_Lyso_72 CB_Lyso_73 1 0.000000e+00 4.606198e-05 ; 0.435123 -4.606198e-05 5.599217e-03 3.770907e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 565 572 - CG_Lyso_72 CA_Lyso_75 1 0.000000e+00 1.778281e-05 ; 0.401945 -1.778281e-05 1.704725e-04 1.872515e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 565 581 - CG_Lyso_72 CB_Lyso_75 1 6.764501e-03 8.257385e-05 ; 0.479845 1.385380e-01 7.218610e-02 4.880867e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 565 582 - CG_Lyso_72 CG1_Lyso_75 1 1.690232e-03 1.013533e-05 ; 0.426234 7.046851e-02 1.550803e-02 3.939567e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 565 583 - CG_Lyso_72 CG2_Lyso_75 1 0.000000e+00 1.795967e-05 ; 0.402277 -1.795967e-05 1.903692e-02 7.406965e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 565 584 - CG_Lyso_72 CA_Lyso_76 1 0.000000e+00 1.394300e-05 ; 0.393879 -1.394300e-05 8.563475e-04 1.418800e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 565 588 - CG_Lyso_72 CB_Lyso_76 1 7.621088e-03 7.148125e-05 ; 0.459229 2.031336e-01 6.984900e-02 9.934300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 565 589 - CG_Lyso_72 CG_Lyso_76 1 4.658946e-03 2.132683e-05 ; 0.407480 2.544421e-01 3.478010e-01 2.469232e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 565 590 - CG_Lyso_72 CD_Lyso_76 1 2.118715e-03 4.615795e-06 ; 0.360050 2.431301e-01 3.620294e-01 3.202617e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 565 591 - CG_Lyso_72 NE_Lyso_76 1 9.510841e-04 7.903499e-07 ; 0.306620 2.861267e-01 3.507833e-01 5.674925e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 565 592 - CG_Lyso_72 CZ_Lyso_76 1 2.541834e-03 5.876416e-06 ; 0.363631 2.748664e-01 4.654007e-01 2.221130e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 565 593 - CG_Lyso_72 NH1_Lyso_76 1 8.105234e-04 6.884633e-07 ; 0.307741 2.385560e-01 2.854512e-01 2.760077e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 565 594 - CG_Lyso_72 NH2_Lyso_76 1 8.105234e-04 6.884633e-07 ; 0.307741 2.385560e-01 2.854512e-01 2.760077e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 565 595 - OD1_Lyso_72 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 566 - OD1_Lyso_72 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 567 - OD1_Lyso_72 C_Lyso_72 1 0.000000e+00 9.425488e-07 ; 0.314672 -9.425488e-07 7.373664e-01 5.259032e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 566 568 - OD1_Lyso_72 O_Lyso_72 1 0.000000e+00 1.711588e-06 ; 0.330712 -1.711588e-06 7.165231e-01 3.986012e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 566 569 - OD1_Lyso_72 N_Lyso_73 1 0.000000e+00 2.892114e-06 ; 0.345489 -2.892114e-06 2.456494e-01 1.861435e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 566 570 - OD1_Lyso_72 CA_Lyso_73 1 0.000000e+00 9.513232e-06 ; 0.381529 -9.513232e-06 2.053586e-01 1.446844e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 566 571 - OD1_Lyso_72 CB_Lyso_73 1 0.000000e+00 8.052175e-07 ; 0.310570 -8.052175e-07 2.588250e-03 1.682222e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 566 572 - OD1_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 574 - OD1_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 579 - OD1_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.134412e-06 ; 0.355933 -4.134412e-06 3.383825e-04 1.544772e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 566 581 - OD1_Lyso_72 CB_Lyso_75 1 2.153249e-03 9.151286e-06 ; 0.402468 1.266621e-01 3.312951e-02 2.821962e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 566 582 - OD1_Lyso_72 CG1_Lyso_75 1 3.855474e-04 5.084874e-07 ; 0.331157 7.308282e-02 1.140950e-02 2.754740e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 566 583 - OD1_Lyso_72 CG2_Lyso_75 1 0.000000e+00 2.993415e-06 ; 0.346482 -2.993415e-06 9.212817e-03 3.960282e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 566 584 - OD1_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 586 - OD1_Lyso_72 N_Lyso_76 1 0.000000e+00 6.945017e-07 ; 0.306765 -6.945017e-07 7.365000e-06 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 566 587 - OD1_Lyso_72 CA_Lyso_76 1 0.000000e+00 3.722996e-06 ; 0.352837 -3.722996e-06 6.615800e-04 2.978450e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 566 588 - OD1_Lyso_72 CB_Lyso_76 1 2.228563e-03 8.746992e-06 ; 0.397166 1.419486e-01 2.125454e-02 4.166325e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 566 589 - OD1_Lyso_72 CG_Lyso_76 1 1.919907e-03 3.573963e-06 ; 0.350734 2.578401e-01 2.306466e-01 1.532787e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 566 590 - OD1_Lyso_72 CD_Lyso_76 1 9.000957e-04 8.384746e-07 ; 0.312512 2.415614e-01 2.895878e-01 2.641127e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 566 591 - OD1_Lyso_72 NE_Lyso_76 1 2.426109e-04 5.318650e-08 ; 0.245555 2.766682e-01 2.918511e-01 3.469600e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 566 592 - OD1_Lyso_72 CZ_Lyso_76 1 7.478002e-04 5.241077e-07 ; 0.298039 2.667415e-01 2.865374e-01 1.601560e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 566 593 - OD1_Lyso_72 NH1_Lyso_76 1 1.931476e-04 4.153547e-08 ; 0.244768 2.245430e-01 1.911347e-01 2.426995e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 566 594 - OD1_Lyso_72 NH2_Lyso_76 1 1.931476e-04 4.153547e-08 ; 0.244768 2.245430e-01 1.911347e-01 2.426995e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 566 595 - OD1_Lyso_72 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 597 - OD1_Lyso_72 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 601 - OD1_Lyso_72 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 609 - OD1_Lyso_72 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 617 - OD1_Lyso_72 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 628 - OD1_Lyso_72 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 633 - OD1_Lyso_72 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 636 - OD1_Lyso_72 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 641 - OD1_Lyso_72 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 650 - OD1_Lyso_72 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 658 - OD1_Lyso_72 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 667 - OD1_Lyso_72 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 674 - OD1_Lyso_72 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 681 - OD1_Lyso_72 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 693 - OD1_Lyso_72 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 698 - OD1_Lyso_72 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 699 - OD1_Lyso_72 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 701 - OD1_Lyso_72 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 707 - OD1_Lyso_72 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 715 - OD1_Lyso_72 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 720 - OD1_Lyso_72 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 721 - OD1_Lyso_72 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 723 - OD1_Lyso_72 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 728 - OD1_Lyso_72 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 735 - OD1_Lyso_72 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 746 - OD1_Lyso_72 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 757 - OD1_Lyso_72 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 762 - OD1_Lyso_72 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 767 - OD1_Lyso_72 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 772 - OD1_Lyso_72 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 780 - OD1_Lyso_72 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 785 - OD1_Lyso_72 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 788 - OD1_Lyso_72 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 796 - OD1_Lyso_72 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 803 - OD1_Lyso_72 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 814 - OD1_Lyso_72 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 820 - OD1_Lyso_72 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 823 - OD1_Lyso_72 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 831 - OD1_Lyso_72 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 835 - OD1_Lyso_72 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 841 - OD1_Lyso_72 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 842 - OD1_Lyso_72 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 844 - OD1_Lyso_72 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 851 - OD1_Lyso_72 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 855 - OD1_Lyso_72 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 862 - OD1_Lyso_72 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 867 - OD1_Lyso_72 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 871 - OD1_Lyso_72 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 882 - OD1_Lyso_72 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 889 - OD1_Lyso_72 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 894 - OD1_Lyso_72 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 897 - OD1_Lyso_72 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 903 - OD1_Lyso_72 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 911 - OD1_Lyso_72 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 922 - OD1_Lyso_72 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 930 - OD1_Lyso_72 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 938 - OD1_Lyso_72 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 944 - OD1_Lyso_72 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 947 - OD1_Lyso_72 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 953 - OD1_Lyso_72 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 956 - OD1_Lyso_72 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 965 - OD1_Lyso_72 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 976 - OD1_Lyso_72 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 990 - OD1_Lyso_72 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 995 - OD1_Lyso_72 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 996 - OD1_Lyso_72 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 998 - OD1_Lyso_72 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1004 - OD1_Lyso_72 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1005 - OD1_Lyso_72 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1007 - OD1_Lyso_72 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1012 - OD1_Lyso_72 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1017 - OD1_Lyso_72 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1024 - OD1_Lyso_72 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1029 - OD1_Lyso_72 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1032 - OD1_Lyso_72 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1040 - OD1_Lyso_72 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1045 - OD1_Lyso_72 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1054 - OD1_Lyso_72 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1060 - OD1_Lyso_72 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1071 - OD1_Lyso_72 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1085 - OD1_Lyso_72 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1097 - OD1_Lyso_72 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1102 - OD1_Lyso_72 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1105 - OD1_Lyso_72 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1111 - OD1_Lyso_72 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1114 - OD1_Lyso_72 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1121 - OD1_Lyso_72 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1128 - OD1_Lyso_72 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1133 - OD1_Lyso_72 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1136 - OD1_Lyso_72 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1147 - OD1_Lyso_72 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1152 - OD1_Lyso_72 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1161 - OD1_Lyso_72 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1172 - OD1_Lyso_72 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1179 - OD1_Lyso_72 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1187 - OD1_Lyso_72 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1194 - OD1_Lyso_72 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1201 - OD1_Lyso_72 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1206 - OD1_Lyso_72 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1217 - OD1_Lyso_72 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1224 - OD1_Lyso_72 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1228 - OD1_Lyso_72 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1235 - OD1_Lyso_72 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1249 - OD1_Lyso_72 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1254 - OD1_Lyso_72 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1255 - OD1_Lyso_72 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1257 - OD1_Lyso_72 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1262 - OD1_Lyso_72 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 566 1274 - OD1_Lyso_72 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1283 - OD1_Lyso_72 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 566 1284 - OD2_Lyso_72 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 567 - OD2_Lyso_72 C_Lyso_72 1 0.000000e+00 9.425488e-07 ; 0.314672 -9.425488e-07 7.373664e-01 5.259032e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 567 568 - OD2_Lyso_72 O_Lyso_72 1 0.000000e+00 1.711588e-06 ; 0.330712 -1.711588e-06 7.165231e-01 3.986012e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 567 569 - OD2_Lyso_72 N_Lyso_73 1 0.000000e+00 2.892114e-06 ; 0.345489 -2.892114e-06 2.456494e-01 1.861435e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 567 570 - OD2_Lyso_72 CA_Lyso_73 1 0.000000e+00 9.513232e-06 ; 0.381529 -9.513232e-06 2.053586e-01 1.446844e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 567 571 - OD2_Lyso_72 CB_Lyso_73 1 0.000000e+00 8.052175e-07 ; 0.310570 -8.052175e-07 2.588250e-03 1.682222e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 567 572 - OD2_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 574 - OD2_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 579 - OD2_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.134412e-06 ; 0.355933 -4.134412e-06 3.383825e-04 1.544772e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 567 581 - OD2_Lyso_72 CB_Lyso_75 1 2.153249e-03 9.151286e-06 ; 0.402468 1.266621e-01 3.312951e-02 2.821962e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 567 582 - OD2_Lyso_72 CG1_Lyso_75 1 3.855474e-04 5.084874e-07 ; 0.331157 7.308282e-02 1.140950e-02 2.754740e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 567 583 - OD2_Lyso_72 CG2_Lyso_75 1 0.000000e+00 2.993415e-06 ; 0.346482 -2.993415e-06 9.212817e-03 3.960282e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 567 584 - OD2_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 586 - OD2_Lyso_72 N_Lyso_76 1 0.000000e+00 6.945017e-07 ; 0.306765 -6.945017e-07 7.365000e-06 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 567 587 - OD2_Lyso_72 CA_Lyso_76 1 0.000000e+00 3.722996e-06 ; 0.352837 -3.722996e-06 6.615800e-04 2.978450e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 567 588 - OD2_Lyso_72 CB_Lyso_76 1 2.228563e-03 8.746992e-06 ; 0.397166 1.419486e-01 2.125454e-02 4.166325e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 567 589 - OD2_Lyso_72 CG_Lyso_76 1 1.919907e-03 3.573963e-06 ; 0.350734 2.578401e-01 2.306466e-01 1.532787e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 567 590 - OD2_Lyso_72 CD_Lyso_76 1 9.000957e-04 8.384746e-07 ; 0.312512 2.415614e-01 2.895878e-01 2.641127e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 567 591 - OD2_Lyso_72 NE_Lyso_76 1 2.426109e-04 5.318650e-08 ; 0.245555 2.766682e-01 2.918511e-01 3.469600e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 567 592 - OD2_Lyso_72 CZ_Lyso_76 1 7.478002e-04 5.241077e-07 ; 0.298039 2.667415e-01 2.865374e-01 1.601560e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 567 593 - OD2_Lyso_72 NH1_Lyso_76 1 1.931476e-04 4.153547e-08 ; 0.244768 2.245430e-01 1.911347e-01 2.426995e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 567 594 - OD2_Lyso_72 NH2_Lyso_76 1 1.931476e-04 4.153547e-08 ; 0.244768 2.245430e-01 1.911347e-01 2.426995e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 567 595 - OD2_Lyso_72 O_Lyso_76 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 597 - OD2_Lyso_72 O_Lyso_77 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 601 - OD2_Lyso_72 O_Lyso_78 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 609 - OD2_Lyso_72 O_Lyso_79 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 617 - OD2_Lyso_72 O_Lyso_80 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 628 - OD2_Lyso_72 OD1_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 633 - OD2_Lyso_72 O_Lyso_81 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 636 - OD2_Lyso_72 O_Lyso_82 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 641 - OD2_Lyso_72 O_Lyso_83 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 650 - OD2_Lyso_72 O_Lyso_84 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 658 - OD2_Lyso_72 O_Lyso_85 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 667 - OD2_Lyso_72 O_Lyso_86 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 674 - OD2_Lyso_72 O_Lyso_87 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 681 - OD2_Lyso_72 O_Lyso_88 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 693 - OD2_Lyso_72 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 698 - OD2_Lyso_72 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 699 - OD2_Lyso_72 O_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 701 - OD2_Lyso_72 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 707 - OD2_Lyso_72 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 715 - OD2_Lyso_72 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 720 - OD2_Lyso_72 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 721 - OD2_Lyso_72 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 723 - OD2_Lyso_72 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 728 - OD2_Lyso_72 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 735 - OD2_Lyso_72 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 746 - OD2_Lyso_72 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 757 - OD2_Lyso_72 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 762 - OD2_Lyso_72 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 767 - OD2_Lyso_72 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 772 - OD2_Lyso_72 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 780 - OD2_Lyso_72 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 785 - OD2_Lyso_72 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 788 - OD2_Lyso_72 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 796 - OD2_Lyso_72 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 803 - OD2_Lyso_72 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 814 - OD2_Lyso_72 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 820 - OD2_Lyso_72 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 823 - OD2_Lyso_72 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 831 - OD2_Lyso_72 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 835 - OD2_Lyso_72 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 841 - OD2_Lyso_72 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 842 - OD2_Lyso_72 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 844 - OD2_Lyso_72 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 851 - OD2_Lyso_72 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 855 - OD2_Lyso_72 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 862 - OD2_Lyso_72 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 867 - OD2_Lyso_72 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 871 - OD2_Lyso_72 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 882 - OD2_Lyso_72 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 889 - OD2_Lyso_72 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 894 - OD2_Lyso_72 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 897 - OD2_Lyso_72 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 903 - OD2_Lyso_72 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 911 - OD2_Lyso_72 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 922 - OD2_Lyso_72 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 930 - OD2_Lyso_72 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 938 - OD2_Lyso_72 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 944 - OD2_Lyso_72 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 947 - OD2_Lyso_72 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 953 - OD2_Lyso_72 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 956 - OD2_Lyso_72 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 965 - OD2_Lyso_72 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 976 - OD2_Lyso_72 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 990 - OD2_Lyso_72 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 995 - OD2_Lyso_72 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 996 - OD2_Lyso_72 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 998 - OD2_Lyso_72 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1004 - OD2_Lyso_72 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1005 - OD2_Lyso_72 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1007 - OD2_Lyso_72 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1012 - OD2_Lyso_72 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1017 - OD2_Lyso_72 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1024 - OD2_Lyso_72 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1029 - OD2_Lyso_72 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1032 - OD2_Lyso_72 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1040 - OD2_Lyso_72 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1045 - OD2_Lyso_72 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1054 - OD2_Lyso_72 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1060 - OD2_Lyso_72 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1071 - OD2_Lyso_72 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1085 - OD2_Lyso_72 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1097 - OD2_Lyso_72 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1102 - OD2_Lyso_72 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1105 - OD2_Lyso_72 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1111 - OD2_Lyso_72 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1114 - OD2_Lyso_72 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1121 - OD2_Lyso_72 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1128 - OD2_Lyso_72 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1133 - OD2_Lyso_72 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1136 - OD2_Lyso_72 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1147 - OD2_Lyso_72 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1152 - OD2_Lyso_72 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1161 - OD2_Lyso_72 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1172 - OD2_Lyso_72 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1179 - OD2_Lyso_72 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1187 - OD2_Lyso_72 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1194 - OD2_Lyso_72 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1201 - OD2_Lyso_72 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1206 - OD2_Lyso_72 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1217 - OD2_Lyso_72 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1224 - OD2_Lyso_72 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1228 - OD2_Lyso_72 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1235 - OD2_Lyso_72 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1249 - OD2_Lyso_72 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1254 - OD2_Lyso_72 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1255 - OD2_Lyso_72 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1257 - OD2_Lyso_72 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1262 - OD2_Lyso_72 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 567 1274 - OD2_Lyso_72 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1283 - OD2_Lyso_72 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 567 1284 - C_Lyso_72 O_Lyso_73 1 0.000000e+00 6.793519e-06 ; 0.370972 -6.793519e-06 9.999748e-01 8.612974e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 568 574 - C_Lyso_72 N_Lyso_74 1 0.000000e+00 1.372551e-06 ; 0.324684 -1.372551e-06 9.999947e-01 9.265271e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 575 - C_Lyso_72 CA_Lyso_74 1 0.000000e+00 5.171977e-06 ; 0.362636 -5.171977e-06 1.000000e+00 7.556878e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 568 576 - C_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.138339e-05 ; 0.387278 -1.138339e-05 2.482788e-01 1.695125e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 568 577 - C_Lyso_72 C_Lyso_74 1 3.408720e-03 1.617628e-05 ; 0.409935 1.795743e-01 9.771962e-01 2.974906e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 568 578 - C_Lyso_72 N_Lyso_75 1 2.104569e-03 3.783189e-06 ; 0.348698 2.926902e-01 9.999318e-01 3.374390e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 580 - C_Lyso_72 CA_Lyso_75 1 5.405442e-03 2.535624e-05 ; 0.409143 2.880830e-01 9.999946e-01 3.690887e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 568 581 - C_Lyso_72 CB_Lyso_75 1 3.959155e-03 1.518566e-05 ; 0.395645 2.580545e-01 9.999937e-01 6.617920e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 568 582 - C_Lyso_72 CG1_Lyso_75 1 2.041344e-03 6.778027e-06 ; 0.386246 1.536983e-01 1.184389e-01 5.963605e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 568 583 - C_Lyso_72 CG2_Lyso_75 1 2.817127e-03 1.059680e-05 ; 0.394362 1.872313e-01 3.878177e-01 1.017315e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 568 584 - C_Lyso_72 C_Lyso_75 1 7.794054e-03 4.695834e-05 ; 0.426571 3.234105e-01 7.242718e-01 5.990000e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 568 585 - C_Lyso_72 N_Lyso_76 1 3.012128e-03 6.672041e-06 ; 0.361047 3.399602e-01 9.992271e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 587 - C_Lyso_72 CA_Lyso_76 1 9.774096e-03 7.025252e-05 ; 0.439303 3.399627e-01 9.992756e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 568 588 - C_Lyso_72 CB_Lyso_76 1 4.967195e-03 1.814499e-05 ; 0.392441 3.399427e-01 9.988869e-01 2.499875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 568 589 - C_Lyso_72 CG_Lyso_76 1 4.412259e-03 1.573528e-05 ; 0.390873 3.093055e-01 5.505341e-01 2.501700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 568 590 - C_Lyso_72 CD_Lyso_76 1 4.271933e-03 1.494178e-05 ; 0.389610 3.053419e-01 5.096968e-01 1.741250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 568 591 - C_Lyso_72 NE_Lyso_76 1 2.143152e-03 3.879615e-06 ; 0.349105 2.959765e-01 4.248356e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 592 - C_Lyso_72 CZ_Lyso_76 1 3.024909e-03 7.147807e-06 ; 0.364958 3.200309e-01 6.782036e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 568 593 - C_Lyso_72 NH1_Lyso_76 1 1.758840e-03 2.562138e-06 ; 0.336689 3.018494e-01 4.762305e-01 7.388300e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 594 - C_Lyso_72 NH2_Lyso_76 1 1.758840e-03 2.562138e-06 ; 0.336689 3.018494e-01 4.762305e-01 7.388300e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 568 595 - O_Lyso_72 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 569 - O_Lyso_72 CB_Lyso_73 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999910e-01 9.992477e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 569 572 - O_Lyso_72 C_Lyso_73 1 0.000000e+00 5.699982e-07 ; 0.301756 -5.699982e-07 9.999990e-01 9.850366e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 569 573 - O_Lyso_72 O_Lyso_73 1 0.000000e+00 3.074348e-06 ; 0.347253 -3.074348e-06 9.999934e-01 8.587738e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 569 574 - O_Lyso_72 N_Lyso_74 1 0.000000e+00 2.425869e-06 ; 0.340465 -2.425869e-06 9.996613e-01 6.020544e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 575 - O_Lyso_72 CA_Lyso_74 1 0.000000e+00 5.878223e-06 ; 0.366525 -5.878223e-06 9.980072e-01 4.730167e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 569 576 - O_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.674167e-06 ; 0.330103 -1.674167e-06 7.934200e-04 1.770942e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 569 577 - O_Lyso_72 C_Lyso_74 1 1.728399e-03 3.847590e-06 ; 0.361347 1.941061e-01 9.016470e-01 2.069219e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 569 578 - O_Lyso_72 O_Lyso_74 1 2.227136e-03 1.412925e-05 ; 0.430258 8.776362e-02 3.901081e-01 7.079772e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 569 579 - O_Lyso_72 N_Lyso_75 1 6.339665e-04 3.747686e-07 ; 0.289701 2.681077e-01 9.983675e-01 5.433937e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 580 - O_Lyso_72 CA_Lyso_75 1 1.387069e-03 1.847304e-06 ; 0.331696 2.603742e-01 9.999335e-01 6.325657e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 569 581 - O_Lyso_72 CB_Lyso_75 1 1.173564e-03 1.453813e-06 ; 0.327718 2.368347e-01 9.998846e-01 9.997137e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 569 582 - O_Lyso_72 CG1_Lyso_75 1 1.159646e-03 1.503952e-06 ; 0.330231 2.235408e-01 4.858812e-01 6.291055e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 569 583 - O_Lyso_72 CG2_Lyso_75 1 6.427981e-04 6.236275e-07 ; 0.314636 1.656395e-01 3.118458e-01 1.244832e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 569 584 - O_Lyso_72 C_Lyso_75 1 1.834639e-03 2.475845e-06 ; 0.332426 3.398738e-01 9.975492e-01 5.038750e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 569 585 - O_Lyso_72 O_Lyso_75 1 7.034408e-03 4.665615e-05 ; 0.433458 2.651467e-01 5.537717e-01 3.192720e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 569 586 - O_Lyso_72 N_Lyso_76 1 3.568453e-04 9.363198e-08 ; 0.253021 3.399975e-01 9.999508e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 587 - O_Lyso_72 CA_Lyso_76 1 1.862954e-03 2.551929e-06 ; 0.333256 3.399976e-01 9.999534e-01 4.850050e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 569 588 - O_Lyso_72 CB_Lyso_76 1 8.793565e-04 5.685844e-07 ; 0.294062 3.399969e-01 9.999399e-01 3.320700e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 569 589 - O_Lyso_72 CG_Lyso_76 1 1.049391e-03 8.316756e-07 ; 0.304207 3.310249e-01 8.398563e-01 2.501650e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 569 590 - O_Lyso_72 CD_Lyso_76 1 1.496951e-03 1.790864e-06 ; 0.325819 3.128184e-01 5.894554e-01 4.277875e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 569 591 - O_Lyso_72 NE_Lyso_76 1 8.428252e-04 5.986766e-07 ; 0.298705 2.966353e-01 4.303123e-01 7.605250e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 592 - O_Lyso_72 CZ_Lyso_76 1 1.877619e-03 2.840425e-06 ; 0.338815 3.102926e-01 5.612040e-01 7.381325e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 569 593 - O_Lyso_72 NH1_Lyso_76 1 9.605021e-04 8.328657e-07 ; 0.308802 2.769247e-01 2.933104e-01 9.431925e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 594 - O_Lyso_72 NH2_Lyso_76 1 9.605021e-04 8.328657e-07 ; 0.308802 2.769247e-01 2.933104e-01 9.431925e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 595 - O_Lyso_72 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 597 - O_Lyso_72 N_Lyso_77 1 0.000000e+00 5.977691e-07 ; 0.302955 -5.977691e-07 2.653075e-04 1.977500e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 569 598 - O_Lyso_72 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 601 - O_Lyso_72 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 609 - O_Lyso_72 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 617 - O_Lyso_72 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 628 - O_Lyso_72 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 633 - O_Lyso_72 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 636 - O_Lyso_72 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 641 - O_Lyso_72 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 650 - O_Lyso_72 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 658 - O_Lyso_72 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 667 - O_Lyso_72 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 674 - O_Lyso_72 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 681 - O_Lyso_72 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 693 - O_Lyso_72 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 698 - O_Lyso_72 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 699 - O_Lyso_72 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 701 - O_Lyso_72 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 707 - O_Lyso_72 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 715 - O_Lyso_72 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 720 - O_Lyso_72 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 721 - O_Lyso_72 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 723 - O_Lyso_72 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 728 - O_Lyso_72 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 735 - O_Lyso_72 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 746 - O_Lyso_72 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 757 - O_Lyso_72 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 762 - O_Lyso_72 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 767 - O_Lyso_72 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 772 - O_Lyso_72 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 780 - O_Lyso_72 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 785 - O_Lyso_72 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 788 - O_Lyso_72 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 796 - O_Lyso_72 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 803 - O_Lyso_72 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 814 - O_Lyso_72 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 820 - O_Lyso_72 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 823 - O_Lyso_72 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 831 - O_Lyso_72 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 835 - O_Lyso_72 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 841 - O_Lyso_72 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 842 - O_Lyso_72 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 844 - O_Lyso_72 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 851 - O_Lyso_72 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 855 - O_Lyso_72 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 862 - O_Lyso_72 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 867 - O_Lyso_72 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 871 - O_Lyso_72 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 882 - O_Lyso_72 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 889 - O_Lyso_72 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 894 - O_Lyso_72 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 897 - O_Lyso_72 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 903 - O_Lyso_72 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 911 - O_Lyso_72 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 922 - O_Lyso_72 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 930 - O_Lyso_72 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 938 - O_Lyso_72 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 944 - O_Lyso_72 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 947 - O_Lyso_72 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 953 - O_Lyso_72 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 956 - O_Lyso_72 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 965 - O_Lyso_72 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 976 - O_Lyso_72 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 990 - O_Lyso_72 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 995 - O_Lyso_72 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 996 - O_Lyso_72 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 998 - O_Lyso_72 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1004 - O_Lyso_72 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1005 - O_Lyso_72 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1007 - O_Lyso_72 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1012 - O_Lyso_72 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1017 - O_Lyso_72 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1024 - O_Lyso_72 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1029 - O_Lyso_72 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1032 - O_Lyso_72 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1040 - O_Lyso_72 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1045 - O_Lyso_72 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1054 - O_Lyso_72 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1060 - O_Lyso_72 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1071 - O_Lyso_72 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1085 - O_Lyso_72 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1097 - O_Lyso_72 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1102 - O_Lyso_72 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1105 - O_Lyso_72 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1111 - O_Lyso_72 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1114 - O_Lyso_72 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1121 - O_Lyso_72 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1128 - O_Lyso_72 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1133 - O_Lyso_72 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1136 - O_Lyso_72 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1147 - O_Lyso_72 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1152 - O_Lyso_72 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1161 - O_Lyso_72 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1172 - O_Lyso_72 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1179 - O_Lyso_72 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1187 - O_Lyso_72 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1194 - O_Lyso_72 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1201 - O_Lyso_72 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1206 - O_Lyso_72 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1217 - O_Lyso_72 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1224 - O_Lyso_72 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1228 - O_Lyso_72 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1235 - O_Lyso_72 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1249 - O_Lyso_72 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1254 - O_Lyso_72 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1255 - O_Lyso_72 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1257 - O_Lyso_72 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1262 - O_Lyso_72 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 569 1274 - O_Lyso_72 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1283 - O_Lyso_72 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 569 1284 - N_Lyso_73 CA_Lyso_74 1 0.000000e+00 4.867721e-06 ; 0.360809 -4.867721e-06 1.000000e+00 9.999409e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 570 576 - N_Lyso_73 CB_Lyso_74 1 0.000000e+00 4.717507e-06 ; 0.359868 -4.717507e-06 2.655001e-01 1.988363e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 570 577 - N_Lyso_73 C_Lyso_74 1 2.208107e-03 1.121437e-05 ; 0.414597 1.086939e-01 3.085668e-01 3.727575e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 570 578 - N_Lyso_73 N_Lyso_75 1 3.124191e-03 1.070057e-05 ; 0.388250 2.280385e-01 5.411189e-01 6.419520e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 570 580 - N_Lyso_73 CA_Lyso_75 1 1.116252e-02 1.200932e-04 ; 0.469850 2.593855e-01 4.802926e-01 3.097345e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 570 581 - N_Lyso_73 CB_Lyso_75 1 8.709948e-03 9.399627e-05 ; 0.470092 2.017718e-01 2.276403e-01 4.500715e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 570 582 - N_Lyso_73 CG1_Lyso_75 1 0.000000e+00 3.317375e-06 ; 0.349462 -3.317375e-06 9.727475e-04 3.884502e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 570 583 - N_Lyso_73 CG2_Lyso_75 1 0.000000e+00 9.245704e-07 ; 0.314168 -9.245704e-07 3.078175e-03 8.604715e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 570 584 - N_Lyso_73 N_Lyso_76 1 2.708240e-03 1.052909e-05 ; 0.396537 1.741499e-01 3.975504e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 570 587 - N_Lyso_73 CA_Lyso_76 1 1.249980e-02 1.384591e-04 ; 0.472139 2.821137e-01 3.244509e-01 1.149000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 570 588 - N_Lyso_73 CB_Lyso_76 1 7.328784e-03 4.078972e-05 ; 0.420972 3.291950e-01 8.104970e-01 2.498000e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 570 589 - N_Lyso_73 CG_Lyso_76 1 5.941293e-03 3.249257e-05 ; 0.419743 2.715926e-01 2.644222e-01 6.359925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 570 590 - N_Lyso_73 CD_Lyso_76 1 3.906473e-03 1.518472e-05 ; 0.396525 2.512482e-01 1.780283e-01 4.538225e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 570 591 - N_Lyso_73 NE_Lyso_76 1 2.352005e-03 5.005606e-06 ; 0.358649 2.762866e-01 2.896935e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 570 592 - N_Lyso_73 CZ_Lyso_76 1 2.238775e-03 3.932298e-06 ; 0.347354 3.186504e-01 6.602410e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 570 593 - N_Lyso_73 NH1_Lyso_76 1 1.158008e-03 1.097576e-06 ; 0.313415 3.054421e-01 5.106904e-01 2.770000e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 570 594 - N_Lyso_73 NH2_Lyso_76 1 1.158008e-03 1.097576e-06 ; 0.313415 3.054421e-01 5.106904e-01 2.770000e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 570 595 - CA_Lyso_73 CB_Lyso_74 1 0.000000e+00 4.168106e-05 ; 0.431514 -4.168106e-05 9.999965e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 571 577 - CA_Lyso_73 C_Lyso_74 1 0.000000e+00 9.274935e-06 ; 0.380723 -9.274935e-06 9.999928e-01 9.999964e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 571 578 - CA_Lyso_73 O_Lyso_74 1 0.000000e+00 4.111490e-05 ; 0.431022 -4.111490e-05 1.738802e-01 6.666509e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 571 579 - CA_Lyso_73 N_Lyso_75 1 0.000000e+00 6.268633e-06 ; 0.368495 -6.268633e-06 9.999987e-01 4.454936e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 580 - CA_Lyso_73 CA_Lyso_75 1 0.000000e+00 3.089909e-05 ; 0.420884 -3.089909e-05 1.000000e+00 4.280104e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 571 581 - CA_Lyso_73 CB_Lyso_75 1 6.871410e-03 1.651525e-04 ; 0.537205 7.147375e-02 9.611829e-01 2.394466e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 571 582 - CA_Lyso_73 CG1_Lyso_75 1 0.000000e+00 2.681735e-04 ; 0.503927 -2.681735e-04 1.012527e-02 9.626194e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 571 583 - CA_Lyso_73 CG2_Lyso_75 1 0.000000e+00 3.351451e-04 ; 0.513377 -3.351451e-04 1.882409e-02 1.726462e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 571 584 - CA_Lyso_73 C_Lyso_75 1 8.785789e-03 1.121025e-04 ; 0.483399 1.721418e-01 8.290810e-01 2.916455e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 571 585 - CA_Lyso_73 N_Lyso_76 1 4.478425e-03 1.872294e-05 ; 0.401367 2.678038e-01 9.998339e-01 5.474182e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 587 - CA_Lyso_73 CA_Lyso_76 1 6.789466e-03 5.181978e-05 ; 0.443721 2.223902e-01 9.999759e-01 1.324035e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 571 588 - CA_Lyso_73 CB_Lyso_76 1 2.758812e-03 7.718147e-06 ; 0.375375 2.465309e-01 9.999128e-01 8.279490e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 571 589 - CA_Lyso_73 CG_Lyso_76 1 4.049687e-03 1.733447e-05 ; 0.402947 2.365224e-01 9.949845e-01 1.000874e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 571 590 - CA_Lyso_73 CD_Lyso_76 1 5.232255e-03 2.753080e-05 ; 0.417050 2.485988e-01 9.380447e-01 7.461070e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 571 591 - CA_Lyso_73 NE_Lyso_76 1 2.819584e-03 6.247858e-06 ; 0.361070 3.181113e-01 7.912623e-01 1.628785e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 592 - CA_Lyso_73 CZ_Lyso_76 1 1.574814e-03 2.062203e-06 ; 0.330763 3.006542e-01 7.863342e-01 2.272877e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 571 593 - CA_Lyso_73 NH1_Lyso_76 1 1.002305e-03 9.400291e-07 ; 0.312865 2.671768e-01 7.531030e-01 4.173880e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 594 - CA_Lyso_73 NH2_Lyso_76 1 1.002305e-03 9.400291e-07 ; 0.312865 2.671768e-01 7.531030e-01 4.173880e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 595 - CA_Lyso_73 C_Lyso_76 1 1.690214e-02 2.289760e-04 ; 0.488249 3.119130e-01 6.124980e-01 1.422305e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 571 596 - CA_Lyso_73 N_Lyso_77 1 1.171188e-02 1.028248e-04 ; 0.454198 3.334996e-01 8.812598e-01 3.853825e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 598 - CA_Lyso_73 CA_Lyso_77 1 2.559219e-02 5.765143e-04 ; 0.531435 2.840174e-01 3.366865e-01 8.324800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 571 599 - CA_Lyso_73 NH1_Lyso_80 1 3.416336e-03 2.986627e-05 ; 0.453875 9.769679e-02 8.989675e-03 6.701350e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 625 - CA_Lyso_73 NH2_Lyso_80 1 3.416336e-03 2.986627e-05 ; 0.453875 9.769679e-02 8.989675e-03 6.701350e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 571 626 - CA_Lyso_73 OE1_Lyso_108 1 0.000000e+00 5.316112e-06 ; 0.363468 -5.316112e-06 2.884500e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 571 841 - CA_Lyso_73 OE2_Lyso_108 1 0.000000e+00 5.316112e-06 ; 0.363468 -5.316112e-06 2.884500e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 571 842 - CB_Lyso_73 CA_Lyso_74 1 0.000000e+00 2.513060e-05 ; 0.413698 -2.513060e-05 1.000000e+00 9.999954e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 572 576 - CB_Lyso_73 CB_Lyso_74 1 0.000000e+00 1.554287e-05 ; 0.397461 -1.554287e-05 5.127141e-01 2.701753e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 572 577 - CB_Lyso_73 C_Lyso_74 1 0.000000e+00 4.496023e-06 ; 0.358428 -4.496023e-06 1.673572e-03 4.807965e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 572 578 - CB_Lyso_73 CA_Lyso_76 1 0.000000e+00 8.452465e-05 ; 0.457701 -8.452465e-05 4.145436e-02 1.408852e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 572 588 - CB_Lyso_73 CB_Lyso_76 1 8.964583e-03 9.873352e-05 ; 0.471689 2.034865e-01 5.235777e-01 1.001228e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 572 589 - CB_Lyso_73 CG_Lyso_76 1 2.726641e-03 2.236846e-05 ; 0.449091 8.309211e-02 6.301988e-02 1.252457e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 572 590 - CB_Lyso_73 CD_Lyso_76 1 5.034342e-03 4.595987e-05 ; 0.457165 1.378627e-01 1.459955e-01 1.000198e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 572 591 - CB_Lyso_73 NE_Lyso_76 1 3.340769e-03 1.288511e-05 ; 0.396011 2.165433e-01 3.138156e-01 4.655445e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 572 592 - CB_Lyso_73 CZ_Lyso_76 1 2.042245e-03 4.378792e-06 ; 0.359094 2.381231e-01 7.046767e-01 6.871240e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 572 593 - CB_Lyso_73 NH1_Lyso_76 1 9.357618e-04 9.396491e-07 ; 0.316446 2.329726e-01 6.228056e-01 6.712642e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 572 594 - CB_Lyso_73 NH2_Lyso_76 1 9.357618e-04 9.396491e-07 ; 0.316446 2.329726e-01 6.228056e-01 6.712642e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 572 595 - CB_Lyso_73 CZ_Lyso_80 1 0.000000e+00 7.451694e-06 ; 0.373842 -7.451694e-06 2.970250e-05 1.060140e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 572 624 - CB_Lyso_73 NH1_Lyso_80 1 0.000000e+00 3.020632e-06 ; 0.346743 -3.020632e-06 6.886350e-04 9.784825e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 572 625 - CB_Lyso_73 NH2_Lyso_80 1 0.000000e+00 3.020632e-06 ; 0.346743 -3.020632e-06 6.886350e-04 9.784825e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 572 626 - C_Lyso_73 O_Lyso_74 1 0.000000e+00 4.580151e-06 ; 0.358983 -4.580151e-06 1.000000e+00 8.660555e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 573 579 - C_Lyso_73 N_Lyso_75 1 0.000000e+00 1.643178e-06 ; 0.329590 -1.643178e-06 1.000000e+00 9.275166e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 580 - C_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.265912e-06 ; 0.363181 -5.265912e-06 9.999963e-01 7.424899e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 573 581 - C_Lyso_73 CB_Lyso_75 1 0.000000e+00 2.433971e-05 ; 0.412597 -2.433971e-05 8.779656e-01 2.778020e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 573 582 - C_Lyso_73 CG1_Lyso_75 1 0.000000e+00 4.987881e-06 ; 0.361543 -4.987881e-06 3.745250e-04 1.021181e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 573 583 - C_Lyso_73 CG2_Lyso_75 1 0.000000e+00 6.100696e-06 ; 0.367662 -6.100696e-06 1.067287e-03 1.737637e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 573 584 - C_Lyso_73 C_Lyso_75 1 2.956468e-03 1.333803e-05 ; 0.406493 1.638304e-01 9.809868e-01 4.056128e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 573 585 - C_Lyso_73 N_Lyso_76 1 1.671437e-03 2.651740e-06 ; 0.341513 2.633839e-01 9.997905e-01 5.965215e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 587 - C_Lyso_73 CA_Lyso_76 1 4.128180e-03 1.660007e-05 ; 0.398773 2.566536e-01 9.999054e-01 6.800072e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 573 588 - C_Lyso_73 CB_Lyso_76 1 3.346945e-03 8.945506e-06 ; 0.372528 3.130633e-01 9.989245e-01 2.268330e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 573 589 - C_Lyso_73 CG_Lyso_76 1 3.924593e-03 1.655250e-05 ; 0.401956 2.326299e-01 5.302595e-01 5.753385e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 573 590 - C_Lyso_73 CD_Lyso_76 1 5.851193e-03 4.249251e-05 ; 0.440059 2.014265e-01 1.214554e-01 2.417497e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 573 591 - C_Lyso_73 NE_Lyso_76 1 3.299414e-03 1.481002e-05 ; 0.406150 1.837629e-01 4.792633e-02 5.106750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 592 - C_Lyso_73 CZ_Lyso_76 1 6.208758e-03 3.366105e-05 ; 0.419135 2.863004e-01 3.519699e-01 7.482650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 573 593 - C_Lyso_73 NH1_Lyso_76 1 3.737814e-03 1.559672e-05 ; 0.401239 2.239454e-01 1.401967e-01 1.801002e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 594 - C_Lyso_73 NH2_Lyso_76 1 3.737814e-03 1.559672e-05 ; 0.401239 2.239454e-01 1.401967e-01 1.801002e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 595 - C_Lyso_73 C_Lyso_76 1 7.510080e-03 4.296867e-05 ; 0.422913 3.281536e-01 7.942501e-01 2.470350e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 573 596 - C_Lyso_73 N_Lyso_77 1 3.095460e-03 7.048972e-06 ; 0.362716 3.398322e-01 9.967422e-01 2.084775e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 573 598 - C_Lyso_73 CA_Lyso_77 1 9.995161e-03 7.447441e-05 ; 0.441946 3.353610e-01 9.137416e-01 5.000825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 573 599 - C_Lyso_73 CZ_Lyso_80 1 0.000000e+00 3.457230e-06 ; 0.350666 -3.457230e-06 1.513250e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 573 624 - C_Lyso_73 CG_Lyso_108 1 0.000000e+00 9.330101e-06 ; 0.380911 -9.330101e-06 5.895000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 573 839 - C_Lyso_73 CD_Lyso_108 1 0.000000e+00 3.570080e-06 ; 0.351606 -3.570080e-06 1.135575e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 573 840 - C_Lyso_73 OE1_Lyso_108 1 0.000000e+00 6.843049e-07 ; 0.306387 -6.843049e-07 1.160822e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 573 841 - C_Lyso_73 OE2_Lyso_108 1 0.000000e+00 6.843049e-07 ; 0.306387 -6.843049e-07 1.160822e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 573 842 - O_Lyso_73 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 574 - O_Lyso_73 CB_Lyso_74 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999936e-01 9.992520e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 574 577 - O_Lyso_73 C_Lyso_74 1 0.000000e+00 4.831488e-07 ; 0.297628 -4.831488e-07 9.999907e-01 9.861059e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 578 - O_Lyso_73 O_Lyso_74 1 0.000000e+00 2.177300e-06 ; 0.337411 -2.177300e-06 1.000000e+00 8.699152e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 574 579 - O_Lyso_73 N_Lyso_75 1 0.000000e+00 2.169512e-06 ; 0.337311 -2.169512e-06 9.992319e-01 5.923135e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 580 - O_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.780437e-06 ; 0.366013 -5.780437e-06 9.955680e-01 4.457843e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 574 581 - O_Lyso_73 CB_Lyso_75 1 0.000000e+00 7.149536e-05 ; 0.451360 -7.149536e-05 1.910537e-02 2.312648e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 574 582 - O_Lyso_73 C_Lyso_75 1 1.714384e-03 3.901574e-06 ; 0.362679 1.883286e-01 8.876885e-01 2.279405e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 585 - O_Lyso_73 O_Lyso_75 1 2.107594e-03 1.335774e-05 ; 0.430187 8.313443e-02 4.392769e-01 8.723007e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 574 586 - O_Lyso_73 N_Lyso_76 1 6.110947e-04 3.604622e-07 ; 0.289596 2.589985e-01 9.964313e-01 6.474392e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 587 - O_Lyso_73 CA_Lyso_76 1 1.219268e-03 1.484843e-06 ; 0.326786 2.502981e-01 9.997983e-01 7.693775e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 574 588 - O_Lyso_73 CB_Lyso_76 1 9.618081e-04 8.615394e-07 ; 0.310478 2.684366e-01 9.980771e-01 5.397727e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 574 589 - O_Lyso_73 CG_Lyso_76 1 1.064636e-03 1.329752e-06 ; 0.328167 2.130942e-01 5.904926e-01 9.367612e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 574 590 - O_Lyso_73 CD_Lyso_76 1 2.073938e-03 7.786137e-06 ; 0.394234 1.381051e-01 7.757001e-02 5.289242e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 574 591 - O_Lyso_73 NE_Lyso_76 1 1.056856e-03 1.990538e-06 ; 0.351419 1.402817e-01 2.502436e-02 1.635615e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 592 - O_Lyso_73 CZ_Lyso_76 1 1.276022e-03 2.690710e-06 ; 0.358098 1.512828e-01 5.610491e-02 2.960837e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 593 - O_Lyso_73 NH1_Lyso_76 1 5.558583e-04 9.410763e-07 ; 0.345231 8.208113e-02 1.650156e-02 3.344630e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 594 - O_Lyso_73 NH2_Lyso_76 1 5.558583e-04 9.410763e-07 ; 0.345231 8.208113e-02 1.650156e-02 3.344630e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 595 - O_Lyso_73 C_Lyso_76 1 1.674667e-03 2.175369e-06 ; 0.330319 3.223027e-01 9.958434e-01 1.889460e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 596 - O_Lyso_73 O_Lyso_76 1 5.674512e-03 3.602804e-05 ; 0.430314 2.234377e-01 5.979998e-01 7.758272e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 574 597 - O_Lyso_73 N_Lyso_77 1 3.907611e-04 1.122798e-07 ; 0.256881 3.399860e-01 9.997271e-01 3.723075e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 598 - O_Lyso_73 CA_Lyso_77 1 1.915368e-03 2.697939e-06 ; 0.334809 3.399478e-01 9.989851e-01 5.351700e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 574 599 - O_Lyso_73 C_Lyso_77 1 0.000000e+00 8.744303e-07 ; 0.312711 -8.744303e-07 9.200400e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 600 - O_Lyso_73 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 601 - O_Lyso_73 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 609 - O_Lyso_73 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 617 - O_Lyso_73 CZ_Lyso_80 1 1.192992e-03 3.402040e-06 ; 0.376574 1.045865e-01 1.027846e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 624 - O_Lyso_73 NH1_Lyso_80 1 6.306897e-04 6.606290e-07 ; 0.318682 1.505268e-01 2.511277e-02 3.950175e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 625 - O_Lyso_73 NH2_Lyso_80 1 6.306897e-04 6.606290e-07 ; 0.318682 1.505268e-01 2.511277e-02 3.950175e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 574 626 - O_Lyso_73 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 628 - O_Lyso_73 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 633 - O_Lyso_73 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 636 - O_Lyso_73 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 641 - O_Lyso_73 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 650 - O_Lyso_73 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 658 - O_Lyso_73 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 667 - O_Lyso_73 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 674 - O_Lyso_73 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 681 - O_Lyso_73 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 693 - O_Lyso_73 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 698 - O_Lyso_73 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 699 - O_Lyso_73 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 701 - O_Lyso_73 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 707 - O_Lyso_73 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 715 - O_Lyso_73 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 720 - O_Lyso_73 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 721 - O_Lyso_73 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 723 - O_Lyso_73 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 728 - O_Lyso_73 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 735 - O_Lyso_73 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 746 - O_Lyso_73 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 757 - O_Lyso_73 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 762 - O_Lyso_73 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 767 - O_Lyso_73 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 772 - O_Lyso_73 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 780 - O_Lyso_73 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 785 - O_Lyso_73 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 788 - O_Lyso_73 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 796 - O_Lyso_73 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 803 - O_Lyso_73 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 814 - O_Lyso_73 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 820 - O_Lyso_73 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 823 - O_Lyso_73 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 831 - O_Lyso_73 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 835 - O_Lyso_73 CG_Lyso_108 1 0.000000e+00 2.706518e-06 ; 0.343585 -2.706518e-06 1.394950e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 574 839 - O_Lyso_73 CD_Lyso_108 1 0.000000e+00 8.927325e-07 ; 0.313252 -8.927325e-07 7.948000e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 574 840 - O_Lyso_73 OE1_Lyso_108 1 2.282284e-03 5.810439e-06 ; 0.369522 2.241148e-01 1.050382e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 574 841 - O_Lyso_73 OE2_Lyso_108 1 2.282284e-03 5.810439e-06 ; 0.369522 2.241148e-01 1.050382e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 574 842 - O_Lyso_73 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 844 - O_Lyso_73 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 851 - O_Lyso_73 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 855 - O_Lyso_73 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 862 - O_Lyso_73 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 867 - O_Lyso_73 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 871 - O_Lyso_73 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 882 - O_Lyso_73 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 889 - O_Lyso_73 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 894 - O_Lyso_73 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 897 - O_Lyso_73 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 903 - O_Lyso_73 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 911 - O_Lyso_73 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 922 - O_Lyso_73 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 930 - O_Lyso_73 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 938 - O_Lyso_73 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 944 - O_Lyso_73 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 947 - O_Lyso_73 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 953 - O_Lyso_73 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 956 - O_Lyso_73 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 965 - O_Lyso_73 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 976 - O_Lyso_73 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 990 - O_Lyso_73 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 995 - O_Lyso_73 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 996 - O_Lyso_73 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 998 - O_Lyso_73 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1004 - O_Lyso_73 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1005 - O_Lyso_73 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1007 - O_Lyso_73 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1012 - O_Lyso_73 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1017 - O_Lyso_73 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1024 - O_Lyso_73 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1029 - O_Lyso_73 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1032 - O_Lyso_73 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1040 - O_Lyso_73 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1045 - O_Lyso_73 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1054 - O_Lyso_73 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1060 - O_Lyso_73 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1071 - O_Lyso_73 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1085 - O_Lyso_73 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1097 - O_Lyso_73 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1102 - O_Lyso_73 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1105 - O_Lyso_73 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1111 - O_Lyso_73 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1114 - O_Lyso_73 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1121 - O_Lyso_73 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1128 - O_Lyso_73 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1133 - O_Lyso_73 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1136 - O_Lyso_73 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1147 - O_Lyso_73 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1152 - O_Lyso_73 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1161 - O_Lyso_73 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1172 - O_Lyso_73 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1179 - O_Lyso_73 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1187 - O_Lyso_73 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1194 - O_Lyso_73 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1201 - O_Lyso_73 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1206 - O_Lyso_73 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1217 - O_Lyso_73 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1224 - O_Lyso_73 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1228 - O_Lyso_73 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1235 - O_Lyso_73 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1249 - O_Lyso_73 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1254 - O_Lyso_73 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1255 - O_Lyso_73 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1257 - O_Lyso_73 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1262 - O_Lyso_73 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 574 1274 - O_Lyso_73 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1283 - O_Lyso_73 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 574 1284 - N_Lyso_74 CA_Lyso_75 1 0.000000e+00 5.023013e-06 ; 0.361754 -5.023013e-06 1.000000e+00 9.998653e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 575 581 - N_Lyso_74 CB_Lyso_75 1 0.000000e+00 1.291700e-05 ; 0.391378 -1.291700e-05 9.621766e-01 3.439528e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 575 582 - N_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.862400e-06 ; 0.345192 -2.862400e-06 1.893225e-04 8.834213e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 583 - N_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.813855e-06 ; 0.344700 -2.813855e-06 6.086825e-04 1.854722e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 584 - N_Lyso_74 C_Lyso_75 1 2.338298e-03 1.150714e-05 ; 0.412425 1.187879e-01 4.519141e-01 4.486312e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 575 585 - N_Lyso_74 N_Lyso_76 1 3.144870e-03 9.947564e-06 ; 0.383135 2.485586e-01 7.214304e-01 5.742645e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 575 587 - N_Lyso_74 CA_Lyso_76 1 1.146694e-02 1.157635e-04 ; 0.464894 2.839640e-01 7.286131e-01 2.913500e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 575 588 - N_Lyso_74 CB_Lyso_76 1 7.094403e-03 5.453187e-05 ; 0.444245 2.307392e-01 1.194786e-01 6.540450e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 575 589 - N_Lyso_74 CG_Lyso_76 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.611232e-03 2.266810e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 575 590 - N_Lyso_74 CD_Lyso_76 1 0.000000e+00 5.507753e-06 ; 0.364542 -5.507753e-06 4.989000e-05 2.254650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 575 591 - N_Lyso_74 N_Lyso_77 1 2.775514e-03 1.078453e-05 ; 0.396500 1.785770e-01 4.332904e-02 1.022525e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 575 598 - N_Lyso_74 CA_Lyso_77 1 2.691581e-03 2.174189e-05 ; 0.447935 8.330244e-02 6.794905e-03 2.088525e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 575 599 - N_Lyso_74 CG2_Lyso_100 1 0.000000e+00 5.254056e-06 ; 0.363113 -5.254056e-06 3.162500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 777 - N_Lyso_74 CD_Lyso_100 1 0.000000e+00 3.447305e-06 ; 0.350582 -3.447305e-06 2.462325e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 778 - N_Lyso_74 CB_Lyso_103 1 0.000000e+00 8.246388e-06 ; 0.377012 -8.246388e-06 7.485150e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 575 799 - N_Lyso_74 CG1_Lyso_103 1 3.983138e-03 2.395951e-05 ; 0.426457 1.655437e-01 3.362892e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 800 - N_Lyso_74 CG2_Lyso_103 1 0.000000e+00 5.311663e-06 ; 0.363443 -5.311663e-06 2.752500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 575 801 - N_Lyso_74 CA_Lyso_104 1 0.000000e+00 8.176877e-06 ; 0.376746 -8.176877e-06 7.953325e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 575 805 - N_Lyso_74 CE1_Lyso_104 1 0.000000e+00 1.866672e-06 ; 0.333111 -1.866672e-06 2.793275e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 575 810 - N_Lyso_74 CE2_Lyso_104 1 0.000000e+00 1.866672e-06 ; 0.333111 -1.866672e-06 2.793275e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 575 811 - N_Lyso_74 CZ_Lyso_104 1 0.000000e+00 2.018031e-06 ; 0.335282 -2.018031e-06 1.438625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 575 812 - N_Lyso_74 CG_Lyso_108 1 0.000000e+00 5.539721e-06 ; 0.364718 -5.539721e-06 4.710250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 575 839 - N_Lyso_74 CD_Lyso_108 1 0.000000e+00 2.199338e-06 ; 0.337695 -2.199338e-06 6.497750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 575 840 - N_Lyso_74 OE1_Lyso_108 1 0.000000e+00 4.119469e-07 ; 0.293700 -4.119469e-07 9.024850e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 575 841 - N_Lyso_74 OE2_Lyso_108 1 0.000000e+00 4.119469e-07 ; 0.293700 -4.119469e-07 9.024850e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 575 842 - CA_Lyso_74 CB_Lyso_75 1 0.000000e+00 9.248577e-05 ; 0.461147 -9.248577e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 582 - CA_Lyso_74 CG1_Lyso_75 1 0.000000e+00 1.212199e-04 ; 0.471662 -1.212199e-04 6.285087e-02 5.704446e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 583 - CA_Lyso_74 CG2_Lyso_75 1 0.000000e+00 6.926833e-05 ; 0.450171 -6.926833e-05 9.710993e-01 8.520495e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 584 - CA_Lyso_74 C_Lyso_75 1 0.000000e+00 9.657602e-06 ; 0.382008 -9.657602e-06 9.999966e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 585 - CA_Lyso_74 O_Lyso_75 1 0.000000e+00 3.919714e-05 ; 0.429310 -3.919714e-05 1.845351e-01 7.222512e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 576 586 - CA_Lyso_74 N_Lyso_76 1 0.000000e+00 4.692498e-06 ; 0.359708 -4.692498e-06 9.999981e-01 5.290984e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 587 - CA_Lyso_74 CA_Lyso_76 1 0.000000e+00 2.422786e-05 ; 0.412439 -2.422786e-05 1.000000e+00 5.186136e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 588 - CA_Lyso_74 CB_Lyso_76 1 6.924272e-03 1.337000e-04 ; 0.517956 8.965133e-02 8.475696e-01 1.482750e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 589 - CA_Lyso_74 CG_Lyso_76 1 0.000000e+00 2.158095e-04 ; 0.494887 -2.158095e-04 3.341242e-02 1.724701e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 590 - CA_Lyso_74 CD_Lyso_76 1 0.000000e+00 3.484311e-05 ; 0.425118 -3.484311e-05 7.643250e-05 5.743046e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 591 - CA_Lyso_74 CZ_Lyso_76 1 0.000000e+00 1.884785e-05 ; 0.403898 -1.884785e-05 2.282500e-06 1.328760e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 593 - CA_Lyso_74 C_Lyso_76 1 8.174279e-03 1.057009e-04 ; 0.484475 1.580376e-01 8.345502e-01 3.862085e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 596 - CA_Lyso_74 N_Lyso_77 1 3.237561e-03 1.333284e-05 ; 0.400360 1.965411e-01 9.999770e-01 2.188750e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 598 - CA_Lyso_74 CA_Lyso_77 1 5.701118e-03 4.545636e-05 ; 0.446964 1.787580e-01 9.998979e-01 3.092720e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 599 - CA_Lyso_74 C_Lyso_77 1 1.323764e-02 1.889858e-04 ; 0.492534 2.318098e-01 4.180931e-01 4.609287e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 600 - CA_Lyso_74 N_Lyso_78 1 1.253609e-02 1.188955e-04 ; 0.460081 3.304446e-01 8.304321e-01 3.320800e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 602 - CA_Lyso_74 CA_Lyso_78 1 3.331529e-02 9.624347e-04 ; 0.553930 2.883075e-01 8.396220e-01 3.085462e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 603 - CA_Lyso_74 CB_Lyso_78 1 2.397164e-02 5.127673e-04 ; 0.526870 2.801657e-01 9.682727e-01 4.168617e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 604 - CA_Lyso_74 CG1_Lyso_78 1 1.359856e-02 1.699031e-04 ; 0.481709 2.720976e-01 9.399280e-01 4.733953e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 605 - CA_Lyso_74 CG2_Lyso_78 1 6.584437e-03 1.158269e-04 ; 0.509974 9.357675e-02 1.245339e-02 2.018505e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 606 - CA_Lyso_74 CD_Lyso_78 1 9.005923e-03 8.206380e-05 ; 0.457022 2.470841e-01 7.381471e-01 6.046610e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 607 - CA_Lyso_74 NH1_Lyso_80 1 0.000000e+00 1.172148e-05 ; 0.388224 -1.172148e-05 3.605500e-05 1.216555e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 625 - CA_Lyso_74 NH2_Lyso_80 1 0.000000e+00 1.172148e-05 ; 0.388224 -1.172148e-05 3.605500e-05 1.216555e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 626 - CA_Lyso_74 CA_Lyso_100 1 2.810561e-02 7.310632e-04 ; 0.544328 2.701290e-01 2.570030e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 774 - CA_Lyso_74 CB_Lyso_100 1 3.165897e-02 8.542937e-04 ; 0.547669 2.933097e-01 4.033664e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 775 - CA_Lyso_74 CG1_Lyso_100 1 2.178494e-02 4.039228e-04 ; 0.514466 2.937340e-01 4.067080e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 776 - CA_Lyso_74 CG2_Lyso_100 1 1.427125e-02 1.665528e-04 ; 0.476265 3.057115e-01 5.133727e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 777 - CA_Lyso_74 CD_Lyso_100 1 6.632453e-03 3.669907e-05 ; 0.420562 2.996632e-01 4.564095e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 778 - CA_Lyso_74 O_Lyso_100 1 3.890570e-03 3.025783e-05 ; 0.445113 1.250630e-01 1.530566e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 576 780 - CA_Lyso_74 CA_Lyso_103 1 2.146070e-02 4.425435e-04 ; 0.523663 2.601788e-01 2.117913e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 798 - CA_Lyso_74 CB_Lyso_103 1 1.353402e-02 1.378821e-04 ; 0.465601 3.321128e-01 8.578128e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 799 - CA_Lyso_74 CG1_Lyso_103 1 3.307447e-03 8.259079e-06 ; 0.368332 3.311268e-01 8.415219e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 800 - CA_Lyso_74 CG2_Lyso_103 1 8.560735e-03 6.496892e-05 ; 0.443301 2.820047e-01 3.237642e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 576 801 - CA_Lyso_74 C_Lyso_103 1 7.958950e-03 7.461285e-05 ; 0.459191 2.122452e-01 8.338891e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 802 - CA_Lyso_74 O_Lyso_103 1 2.812083e-03 2.179126e-05 ; 0.444845 9.072229e-02 7.849540e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 576 803 - CA_Lyso_74 N_Lyso_104 1 5.864156e-03 4.148092e-05 ; 0.438134 2.072539e-01 7.567560e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 576 804 - CA_Lyso_74 CA_Lyso_104 1 1.283907e-02 1.741273e-04 ; 0.488340 2.366685e-01 1.340797e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 805 - CA_Lyso_74 CB_Lyso_104 1 1.314738e-02 2.030630e-04 ; 0.499036 2.128080e-01 8.430641e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 806 - CA_Lyso_74 CG_Lyso_104 1 0.000000e+00 1.506372e-05 ; 0.396425 -1.506372e-05 4.854000e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 807 - CA_Lyso_74 CD1_Lyso_104 1 1.152355e-02 1.484978e-04 ; 0.484197 2.235592e-01 1.039094e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 808 - CA_Lyso_74 CD2_Lyso_104 1 1.152355e-02 1.484978e-04 ; 0.484197 2.235592e-01 1.039094e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 809 - CA_Lyso_74 CE1_Lyso_104 1 1.070171e-02 1.056957e-04 ; 0.463199 2.708875e-01 2.608215e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 810 - CA_Lyso_74 CE2_Lyso_104 1 1.070171e-02 1.056957e-04 ; 0.463199 2.708875e-01 2.608215e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 811 - CA_Lyso_74 CZ_Lyso_104 1 1.043092e-02 1.135759e-04 ; 0.470790 2.394962e-01 1.416587e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 812 - CA_Lyso_74 CA_Lyso_108 1 0.000000e+00 8.660579e-05 ; 0.458630 -8.660579e-05 1.609575e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 576 837 - CA_Lyso_74 CG_Lyso_108 1 1.277954e-02 1.722961e-04 ; 0.487858 2.369709e-01 1.348706e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 576 839 - CA_Lyso_74 CD_Lyso_108 1 6.523410e-03 4.749237e-05 ; 0.440242 2.240090e-01 1.048223e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 576 840 - CA_Lyso_74 OE1_Lyso_108 1 1.140684e-03 1.615069e-06 ; 0.335097 2.014095e-01 6.754604e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 576 841 - CA_Lyso_74 OE2_Lyso_108 1 1.140684e-03 1.615069e-06 ; 0.335097 2.014095e-01 6.754604e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 576 842 - CB_Lyso_74 CA_Lyso_75 1 0.000000e+00 2.394229e-05 ; 0.412032 -2.394229e-05 1.000000e+00 9.999909e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 581 - CB_Lyso_74 CB_Lyso_75 1 0.000000e+00 2.161366e-05 ; 0.408533 -2.161366e-05 9.992120e-01 8.020235e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 582 - CB_Lyso_74 CG1_Lyso_75 1 0.000000e+00 3.493978e-05 ; 0.425216 -3.493978e-05 2.689077e-02 8.464530e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 583 - CB_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.847755e-05 ; 0.418031 -2.847755e-05 7.135613e-01 1.994763e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 584 - CB_Lyso_74 C_Lyso_75 1 0.000000e+00 4.195176e-06 ; 0.356366 -4.195176e-06 3.184350e-03 5.854905e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 585 - CB_Lyso_74 CA_Lyso_77 1 0.000000e+00 1.540248e-05 ; 0.397160 -1.540248e-05 5.650150e-04 3.040348e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 599 - CB_Lyso_74 CB_Lyso_78 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.887537e-02 5.126755e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 604 - CB_Lyso_74 CG1_Lyso_78 1 1.022859e-02 1.238050e-04 ; 0.479167 2.112677e-01 2.994215e-01 4.921785e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 605 - CB_Lyso_74 CG2_Lyso_78 1 0.000000e+00 1.361846e-05 ; 0.393107 -1.361846e-05 5.010750e-05 2.386597e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 606 - CB_Lyso_74 CD_Lyso_78 1 5.946077e-03 3.934007e-05 ; 0.433279 2.246808e-01 5.247458e-01 6.645302e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 607 - CB_Lyso_74 CA_Lyso_100 1 1.306065e-02 1.326187e-04 ; 0.465343 3.215623e-01 6.987040e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 774 - CB_Lyso_74 CB_Lyso_100 1 1.238834e-02 1.158724e-04 ; 0.459016 3.311208e-01 8.414243e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 775 - CB_Lyso_74 CG1_Lyso_100 1 8.703115e-03 5.843300e-05 ; 0.434341 3.240644e-01 7.335395e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 776 - CB_Lyso_74 CG2_Lyso_100 1 3.220771e-03 7.752502e-06 ; 0.366084 3.345168e-01 8.988645e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 777 - CB_Lyso_74 CD_Lyso_100 1 2.048312e-03 3.441329e-06 ; 0.344790 3.047938e-01 5.042927e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 778 - CB_Lyso_74 C_Lyso_100 1 5.517501e-03 3.457198e-05 ; 0.429369 2.201408e-01 9.722685e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 779 - CB_Lyso_74 O_Lyso_100 1 1.919165e-03 3.835266e-06 ; 0.354906 2.400872e-01 1.432961e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 577 780 - CB_Lyso_74 N_Lyso_101 1 0.000000e+00 6.697521e-06 ; 0.370532 -6.697521e-06 9.750000e-08 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 577 781 - CB_Lyso_74 CA_Lyso_101 1 0.000000e+00 3.212023e-05 ; 0.422245 -3.212023e-05 1.302500e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 782 - CB_Lyso_74 N_Lyso_103 1 0.000000e+00 4.940890e-06 ; 0.361258 -4.940890e-06 6.727500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 577 797 - CB_Lyso_74 CA_Lyso_103 1 1.301375e-02 1.485031e-04 ; 0.474485 2.851081e-01 3.439036e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 798 - CB_Lyso_74 CB_Lyso_103 1 6.395697e-03 3.038916e-05 ; 0.410020 3.365092e-01 9.343732e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 799 - CB_Lyso_74 CG1_Lyso_103 1 2.190821e-03 3.620794e-06 ; 0.343848 3.313982e-01 8.459758e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 800 - CB_Lyso_74 CG2_Lyso_103 1 2.652711e-03 6.432765e-06 ; 0.366537 2.734779e-01 2.742959e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 577 801 - CB_Lyso_74 C_Lyso_103 1 3.637470e-03 1.405562e-05 ; 0.396134 2.353363e-01 1.306511e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 802 - CB_Lyso_74 O_Lyso_103 1 1.950512e-03 8.180272e-06 ; 0.401578 1.162705e-01 1.290029e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 577 803 - CB_Lyso_74 N_Lyso_104 1 1.619702e-03 2.726677e-06 ; 0.344905 2.405342e-01 1.445469e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 577 804 - CB_Lyso_74 CA_Lyso_104 1 4.111938e-03 1.509128e-05 ; 0.392747 2.800961e-01 3.119679e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 577 805 - CB_Lyso_74 CB_Lyso_104 1 2.868640e-03 8.449529e-06 ; 0.378611 2.434779e-01 1.530626e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 806 - CB_Lyso_74 CG_Lyso_104 1 7.011892e-03 4.812001e-05 ; 0.435928 2.554375e-01 1.931381e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 807 - CB_Lyso_74 CD1_Lyso_104 1 3.328299e-03 9.239858e-06 ; 0.374893 2.997225e-01 4.569364e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 808 - CB_Lyso_74 CD2_Lyso_104 1 3.328299e-03 9.239858e-06 ; 0.374893 2.997225e-01 4.569364e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 809 - CB_Lyso_74 CE1_Lyso_104 1 1.876897e-03 2.909706e-06 ; 0.340200 3.026717e-01 4.839064e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 810 - CB_Lyso_74 CE2_Lyso_104 1 1.876897e-03 2.909706e-06 ; 0.340200 3.026717e-01 4.839064e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 811 - CB_Lyso_74 CZ_Lyso_104 1 2.549315e-03 5.274162e-06 ; 0.356962 3.080587e-01 5.373476e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 812 - CB_Lyso_74 CB_Lyso_108 1 0.000000e+00 1.650312e-05 ; 0.399451 -1.650312e-05 7.702000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 838 - CB_Lyso_74 CG_Lyso_108 1 3.773701e-03 3.699064e-05 ; 0.462616 9.624610e-02 8.739627e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 577 839 - CB_Lyso_74 CD_Lyso_108 1 1.849528e-03 1.110068e-05 ; 0.426299 7.703923e-02 6.015760e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 577 840 - CB_Lyso_74 OE1_Lyso_108 1 5.450519e-04 9.308112e-07 ; 0.345730 7.979105e-02 6.346432e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 577 841 - CB_Lyso_74 OE2_Lyso_108 1 5.450519e-04 9.308112e-07 ; 0.345730 7.979105e-02 6.346432e-03 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 577 842 - C_Lyso_74 CG1_Lyso_75 1 0.000000e+00 8.021816e-05 ; 0.455711 -8.021816e-05 9.687111e-01 9.846120e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 583 - C_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.258331e-05 ; 0.410030 -2.258331e-05 9.999424e-01 9.953379e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 584 - C_Lyso_74 O_Lyso_75 1 0.000000e+00 3.470235e-06 ; 0.350776 -3.470235e-06 9.999982e-01 9.361207e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 578 586 - C_Lyso_74 N_Lyso_76 1 0.000000e+00 1.444402e-06 ; 0.326067 -1.444402e-06 1.000000e+00 9.840879e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 578 587 - C_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.544193e-06 ; 0.358747 -4.544193e-06 1.000000e+00 8.917275e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 588 - C_Lyso_74 CB_Lyso_76 1 0.000000e+00 1.281047e-05 ; 0.391108 -1.281047e-05 6.241726e-01 2.503235e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 589 - C_Lyso_74 CG_Lyso_76 1 0.000000e+00 9.784299e-05 ; 0.463316 -9.784299e-05 5.908467e-03 2.312253e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 590 - C_Lyso_74 C_Lyso_76 1 2.760082e-03 1.223181e-05 ; 0.405286 1.557017e-01 9.923483e-01 4.805739e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 578 596 - C_Lyso_74 N_Lyso_77 1 1.005896e-03 1.365816e-06 ; 0.332767 1.852055e-01 1.000000e+00 2.728572e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 578 598 - C_Lyso_74 CA_Lyso_77 1 2.878515e-03 1.040829e-05 ; 0.391774 1.990204e-01 9.998671e-01 2.085503e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 599 - C_Lyso_74 C_Lyso_77 1 7.306532e-03 4.205410e-05 ; 0.423334 3.173616e-01 8.027342e-01 1.676665e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 578 600 - C_Lyso_74 N_Lyso_78 1 3.196814e-03 7.516695e-06 ; 0.364657 3.398973e-01 9.980056e-01 9.440000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 578 602 - C_Lyso_74 CA_Lyso_78 1 1.107495e-02 9.023626e-05 ; 0.448580 3.398150e-01 9.964082e-01 5.417500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 603 - C_Lyso_74 CB_Lyso_78 1 5.875676e-03 2.742334e-05 ; 0.408800 3.147279e-01 9.996686e-01 2.197717e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 604 - C_Lyso_74 CG1_Lyso_78 1 3.836727e-03 1.278174e-05 ; 0.386460 2.879199e-01 9.652851e-01 3.574092e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 605 - C_Lyso_74 CG2_Lyso_78 1 2.456302e-03 9.864872e-06 ; 0.398690 1.529016e-01 2.629963e-02 1.085055e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 606 - C_Lyso_74 CD_Lyso_78 1 2.619218e-03 6.284043e-06 ; 0.365885 2.729256e-01 8.000539e-01 3.965122e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 607 - C_Lyso_74 CA_Lyso_100 1 8.826237e-03 1.163579e-04 ; 0.486038 1.673768e-01 3.484923e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 774 - C_Lyso_74 CB_Lyso_100 1 9.717576e-03 1.272460e-04 ; 0.485491 1.855291e-01 4.960089e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 775 - C_Lyso_74 CG1_Lyso_100 1 8.743647e-03 7.576773e-05 ; 0.453209 2.522557e-01 1.815505e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 776 - C_Lyso_74 CG2_Lyso_100 1 4.808351e-03 2.697418e-05 ; 0.421527 2.142812e-01 8.675656e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 777 - C_Lyso_74 CD_Lyso_100 1 2.312870e-03 4.505367e-06 ; 0.353397 2.968330e-01 4.319701e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 778 - C_Lyso_74 CB_Lyso_103 1 9.642485e-03 8.624289e-05 ; 0.455606 2.695223e-01 2.539884e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 799 - C_Lyso_74 CG1_Lyso_103 1 4.672468e-03 1.783729e-05 ; 0.395334 3.059875e-01 5.161358e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 800 - C_Lyso_74 CG2_Lyso_103 1 5.092575e-03 3.014786e-05 ; 0.425324 2.150594e-01 8.807925e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 578 801 - C_Lyso_74 CA_Lyso_104 1 0.000000e+00 2.336839e-05 ; 0.411199 -2.336839e-05 7.230000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 578 805 - C_Lyso_74 CB_Lyso_108 1 0.000000e+00 1.048395e-05 ; 0.384631 -1.048395e-05 1.767750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 838 - C_Lyso_74 CG_Lyso_108 1 3.960791e-03 3.060179e-05 ; 0.444625 1.281613e-01 1.625615e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 578 839 - C_Lyso_74 CD_Lyso_108 1 1.429832e-03 6.961350e-06 ; 0.411688 7.342040e-02 5.606985e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 578 840 - C_Lyso_74 OE1_Lyso_108 1 8.589070e-04 1.993263e-06 ; 0.363862 9.252684e-02 8.129872e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 578 841 - C_Lyso_74 OE2_Lyso_108 1 8.589070e-04 1.993263e-06 ; 0.363862 9.252684e-02 8.129872e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 578 842 - O_Lyso_74 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 579 - O_Lyso_74 CB_Lyso_75 1 0.000000e+00 2.983346e-05 ; 0.419655 -2.983346e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 582 - O_Lyso_74 CG1_Lyso_75 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.662822e-02 3.241587e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 583 - O_Lyso_74 CG2_Lyso_75 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.180180e-01 3.845801e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 584 - O_Lyso_74 C_Lyso_75 1 0.000000e+00 4.825294e-07 ; 0.297596 -4.825294e-07 1.000000e+00 9.948378e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 579 585 - O_Lyso_74 O_Lyso_75 1 0.000000e+00 1.883153e-06 ; 0.333355 -1.883153e-06 9.999959e-01 9.460791e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 579 586 - O_Lyso_74 N_Lyso_76 1 0.000000e+00 1.886156e-06 ; 0.333399 -1.886156e-06 9.998580e-01 7.982120e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 579 587 - O_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.303409e-06 ; 0.357123 -4.303409e-06 9.995764e-01 6.191258e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 588 - O_Lyso_74 CB_Lyso_76 1 0.000000e+00 1.969635e-06 ; 0.334605 -1.969635e-06 3.487482e-03 2.572040e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 589 - O_Lyso_74 CG_Lyso_76 1 0.000000e+00 4.481695e-06 ; 0.358333 -4.481695e-06 1.398000e-04 2.577868e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 590 - O_Lyso_74 C_Lyso_76 1 1.482036e-03 3.128953e-06 ; 0.358171 1.754925e-01 9.630413e-01 3.173998e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 579 596 - O_Lyso_74 O_Lyso_76 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.004931e-01 1.062739e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 579 597 - O_Lyso_74 N_Lyso_77 1 3.164252e-04 1.309359e-07 ; 0.272980 1.911716e-01 9.998654e-01 2.429365e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 579 598 - O_Lyso_74 CA_Lyso_77 1 6.830857e-04 5.815688e-07 ; 0.307861 2.005808e-01 9.999714e-01 2.023384e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 599 - O_Lyso_74 C_Lyso_77 1 1.441452e-03 1.673173e-06 ; 0.324183 3.104557e-01 9.990260e-01 2.386557e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 579 600 - O_Lyso_74 O_Lyso_77 1 5.469141e-03 3.435011e-05 ; 0.429538 2.176958e-01 7.016867e-01 1.017881e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 579 601 - O_Lyso_74 N_Lyso_78 1 3.743303e-04 1.030317e-07 ; 0.255046 3.400000e-01 1.000000e+00 4.194500e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 579 602 - O_Lyso_74 CA_Lyso_78 1 2.132151e-03 3.521309e-06 ; 0.343807 3.227541e-01 1.000000e+00 1.880765e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 603 - O_Lyso_74 CB_Lyso_78 1 1.128748e-03 1.117903e-06 ; 0.315719 2.849244e-01 1.000000e+00 3.924707e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 604 - O_Lyso_74 CG1_Lyso_78 1 7.663361e-04 5.528254e-07 ; 0.299476 2.655771e-01 9.777109e-01 5.589927e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 605 - O_Lyso_74 CG2_Lyso_78 1 1.024976e-03 1.334535e-06 ; 0.330448 1.968055e-01 7.793632e-02 1.697123e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 606 - O_Lyso_74 CD_Lyso_78 1 1.083683e-03 1.057362e-06 ; 0.314934 2.776650e-01 8.919547e-01 4.031395e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 607 - O_Lyso_74 C_Lyso_78 1 0.000000e+00 1.200348e-06 ; 0.321077 -1.200348e-06 6.794500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 579 608 - O_Lyso_74 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 609 - O_Lyso_74 N_Lyso_79 1 0.000000e+00 1.068512e-06 ; 0.317979 -1.068512e-06 4.050000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 579 610 - O_Lyso_74 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 617 - O_Lyso_74 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 628 - O_Lyso_74 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 633 - O_Lyso_74 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 636 - O_Lyso_74 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 641 - O_Lyso_74 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 650 - O_Lyso_74 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 658 - O_Lyso_74 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 667 - O_Lyso_74 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 674 - O_Lyso_74 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 681 - O_Lyso_74 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 693 - O_Lyso_74 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 698 - O_Lyso_74 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 699 - O_Lyso_74 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 701 - O_Lyso_74 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 707 - O_Lyso_74 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 715 - O_Lyso_74 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 720 - O_Lyso_74 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 721 - O_Lyso_74 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 723 - O_Lyso_74 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 728 - O_Lyso_74 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 735 - O_Lyso_74 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 746 - O_Lyso_74 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 757 - O_Lyso_74 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 762 - O_Lyso_74 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 767 - O_Lyso_74 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 772 - O_Lyso_74 CB_Lyso_100 1 0.000000e+00 4.526701e-06 ; 0.358632 -4.526701e-06 7.424975e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 775 - O_Lyso_74 CD_Lyso_100 1 1.855905e-03 3.238792e-06 ; 0.346980 2.658693e-01 2.365727e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 778 - O_Lyso_74 O_Lyso_100 1 0.000000e+00 3.743134e-06 ; 0.352996 -3.743134e-06 2.614800e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 579 780 - O_Lyso_74 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 785 - O_Lyso_74 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 788 - O_Lyso_74 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 796 - O_Lyso_74 CA_Lyso_103 1 0.000000e+00 4.479018e-06 ; 0.358315 -4.479018e-06 8.010475e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 798 - O_Lyso_74 CB_Lyso_103 1 4.068755e-03 1.596148e-05 ; 0.397132 2.592924e-01 2.081723e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 579 799 - O_Lyso_74 CG1_Lyso_103 1 1.538609e-03 2.003909e-06 ; 0.330465 2.953373e-01 4.195878e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 800 - O_Lyso_74 CG2_Lyso_103 1 2.415979e-03 7.012768e-06 ; 0.377688 2.080831e-01 7.690569e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 579 801 - O_Lyso_74 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 803 - O_Lyso_74 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 814 - O_Lyso_74 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 820 - O_Lyso_74 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 823 - O_Lyso_74 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 831 - O_Lyso_74 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 835 - O_Lyso_74 CB_Lyso_108 1 0.000000e+00 2.117421e-06 ; 0.336628 -2.117421e-06 9.632275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 838 - O_Lyso_74 CG_Lyso_108 1 2.481246e-03 7.488802e-06 ; 0.380152 2.055263e-01 7.317561e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 579 839 - O_Lyso_74 CD_Lyso_108 1 1.205576e-03 2.452586e-06 ; 0.355963 1.481513e-01 2.397911e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 579 840 - O_Lyso_74 OE1_Lyso_108 1 1.654050e-03 2.668245e-06 ; 0.342462 2.563372e-01 1.965466e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 579 841 - O_Lyso_74 OE2_Lyso_108 1 1.654050e-03 2.668245e-06 ; 0.342462 2.563372e-01 1.965466e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 579 842 - O_Lyso_74 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 844 - O_Lyso_74 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 851 - O_Lyso_74 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 855 - O_Lyso_74 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 862 - O_Lyso_74 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 867 - O_Lyso_74 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 871 - O_Lyso_74 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 882 - O_Lyso_74 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 889 - O_Lyso_74 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 894 - O_Lyso_74 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 897 - O_Lyso_74 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 903 - O_Lyso_74 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 911 - O_Lyso_74 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 922 - O_Lyso_74 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 930 - O_Lyso_74 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 938 - O_Lyso_74 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 944 - O_Lyso_74 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 947 - O_Lyso_74 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 953 - O_Lyso_74 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 956 - O_Lyso_74 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 965 - O_Lyso_74 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 976 - O_Lyso_74 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 990 - O_Lyso_74 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 995 - O_Lyso_74 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 996 - O_Lyso_74 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 998 - O_Lyso_74 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1004 - O_Lyso_74 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1005 - O_Lyso_74 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1007 - O_Lyso_74 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1012 - O_Lyso_74 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1017 - O_Lyso_74 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1024 - O_Lyso_74 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1029 - O_Lyso_74 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1032 - O_Lyso_74 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1040 - O_Lyso_74 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1045 - O_Lyso_74 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1054 - O_Lyso_74 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1060 - O_Lyso_74 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1071 - O_Lyso_74 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1085 - O_Lyso_74 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1097 - O_Lyso_74 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1102 - O_Lyso_74 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1105 - O_Lyso_74 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1111 - O_Lyso_74 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1114 - O_Lyso_74 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1121 - O_Lyso_74 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1128 - O_Lyso_74 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1133 - O_Lyso_74 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1136 - O_Lyso_74 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1147 - O_Lyso_74 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1152 - O_Lyso_74 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1161 - O_Lyso_74 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1172 - O_Lyso_74 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1179 - O_Lyso_74 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1187 - O_Lyso_74 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1194 - O_Lyso_74 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1201 - O_Lyso_74 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1206 - O_Lyso_74 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1217 - O_Lyso_74 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1224 - O_Lyso_74 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1228 - O_Lyso_74 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1235 - O_Lyso_74 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1249 - O_Lyso_74 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1254 - O_Lyso_74 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1255 - O_Lyso_74 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1257 - O_Lyso_74 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1262 - O_Lyso_74 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 579 1274 - O_Lyso_74 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1283 - O_Lyso_74 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 579 1284 - N_Lyso_75 CA_Lyso_76 1 0.000000e+00 3.982863e-06 ; 0.354827 -3.982863e-06 1.000000e+00 9.999852e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 580 588 - N_Lyso_75 CB_Lyso_76 1 0.000000e+00 4.998384e-06 ; 0.361606 -4.998384e-06 5.711055e-01 2.202346e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 580 589 - N_Lyso_75 CG_Lyso_76 1 0.000000e+00 3.076940e-06 ; 0.347277 -3.076940e-06 1.069280e-03 1.244414e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 580 590 - N_Lyso_75 C_Lyso_76 1 2.421892e-03 1.202909e-05 ; 0.413060 1.219037e-01 4.377006e-01 4.089757e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 580 596 - N_Lyso_75 N_Lyso_77 1 2.386733e-03 7.027005e-06 ; 0.378583 2.026644e-01 8.641991e-01 1.679222e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 580 598 - N_Lyso_75 CA_Lyso_77 1 6.289304e-03 4.848724e-05 ; 0.444465 2.039472e-01 1.606448e-01 3.044587e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 580 599 - N_Lyso_75 N_Lyso_78 1 2.632681e-03 1.034844e-05 ; 0.397264 1.674409e-01 3.489270e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 580 602 - N_Lyso_75 CA_Lyso_78 1 1.201709e-02 1.353843e-04 ; 0.473473 2.666676e-01 2.402738e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 580 603 - N_Lyso_75 CB_Lyso_78 1 8.906746e-03 5.873950e-05 ; 0.433047 3.376354e-01 9.550598e-01 6.907350e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 580 604 - N_Lyso_75 CG1_Lyso_78 1 7.360233e-03 4.292255e-05 ; 0.424260 3.155278e-01 6.213440e-01 9.337950e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 580 605 - N_Lyso_75 CG2_Lyso_78 1 2.473763e-03 1.067606e-05 ; 0.403499 1.432996e-01 2.182032e-02 2.500200e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 606 - N_Lyso_75 CD_Lyso_78 1 3.808176e-03 1.229757e-05 ; 0.384459 2.948185e-01 6.011025e-01 1.946257e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 607 - N_Lyso_75 CB_Lyso_100 1 6.197220e-03 6.260310e-05 ; 0.464943 1.533691e-01 2.653984e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 580 775 - N_Lyso_75 CG1_Lyso_100 1 6.685920e-03 4.301746e-05 ; 0.431268 2.597871e-01 2.101843e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 580 776 - N_Lyso_75 CG2_Lyso_100 1 3.439456e-03 1.451872e-05 ; 0.402013 2.037000e-01 7.062261e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 777 - N_Lyso_75 CD_Lyso_100 1 1.872955e-03 2.937106e-06 ; 0.340852 2.985900e-01 4.469840e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 778 - N_Lyso_75 CB_Lyso_103 1 0.000000e+00 1.017316e-05 ; 0.383667 -1.017316e-05 1.392700e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 580 799 - N_Lyso_75 CG1_Lyso_103 1 0.000000e+00 2.880883e-06 ; 0.345377 -2.880883e-06 9.644475e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 800 - N_Lyso_75 CG2_Lyso_103 1 0.000000e+00 3.773460e-06 ; 0.353233 -3.773460e-06 1.121825e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 580 801 - CA_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.340681e-05 ; 0.440521 -5.340681e-05 9.999999e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 589 - CA_Lyso_75 CG_Lyso_76 1 0.000000e+00 1.065957e-04 ; 0.466636 -1.065957e-04 5.675202e-01 8.665658e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 590 - CA_Lyso_75 CD_Lyso_76 1 0.000000e+00 2.707033e-04 ; 0.504322 -2.707033e-04 1.013283e-02 3.078429e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 591 - CA_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.762153e-06 ; 0.344168 -2.762153e-06 1.605367e-03 1.180349e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 592 - CA_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.354152e-05 ; 0.392921 -1.354152e-05 2.694065e-03 3.452462e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 593 - CA_Lyso_75 NH1_Lyso_76 1 0.000000e+00 8.577828e-06 ; 0.378252 -8.577828e-06 1.772330e-03 4.252745e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 594 - CA_Lyso_75 NH2_Lyso_76 1 0.000000e+00 8.577828e-06 ; 0.378252 -8.577828e-06 1.772330e-03 4.252745e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 595 - CA_Lyso_75 C_Lyso_76 1 0.000000e+00 7.973221e-06 ; 0.375955 -7.973221e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 596 - CA_Lyso_75 O_Lyso_76 1 0.000000e+00 4.646317e-05 ; 0.435437 -4.646317e-05 9.993652e-02 6.222274e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 581 597 - CA_Lyso_75 N_Lyso_77 1 0.000000e+00 3.516431e-06 ; 0.351163 -3.516431e-06 1.000000e+00 4.701118e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 598 - CA_Lyso_75 CA_Lyso_77 1 3.353435e-03 3.913896e-05 ; 0.476270 7.183077e-02 9.999969e-01 2.473923e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 599 - CA_Lyso_75 C_Lyso_77 1 1.065404e-02 1.276653e-04 ; 0.478365 2.222776e-01 9.224460e-01 1.224056e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 600 - CA_Lyso_75 N_Lyso_78 1 4.915856e-03 1.942651e-05 ; 0.397618 3.109880e-01 9.999920e-01 2.364265e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 602 - CA_Lyso_75 CA_Lyso_78 1 6.995875e-03 5.293116e-05 ; 0.443076 2.311600e-01 9.999927e-01 1.116466e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 603 - CA_Lyso_75 CB_Lyso_78 1 2.132448e-03 6.390955e-06 ; 0.379706 1.778816e-01 1.000000e+00 3.146197e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 604 - CA_Lyso_75 CG1_Lyso_78 1 3.541469e-03 1.809774e-05 ; 0.415024 1.732537e-01 9.808134e-01 3.376412e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 605 - CA_Lyso_75 CG2_Lyso_78 1 4.193561e-03 2.079012e-05 ; 0.412932 2.114701e-01 9.696758e-01 1.587658e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 606 - CA_Lyso_75 CD_Lyso_78 1 2.328300e-03 7.487578e-06 ; 0.384194 1.809992e-01 8.467894e-01 2.507455e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 607 - CA_Lyso_75 C_Lyso_78 1 1.722949e-02 2.375655e-04 ; 0.489687 3.123929e-01 5.845986e-01 3.285975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 608 - CA_Lyso_75 N_Lyso_79 1 1.158058e-02 9.945488e-05 ; 0.452532 3.371123e-01 9.453942e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 581 610 - CA_Lyso_75 CA_Lyso_79 1 3.538771e-02 9.258259e-04 ; 0.544853 3.381548e-01 9.647558e-01 6.054550e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 611 - CA_Lyso_75 CB_Lyso_79 1 2.098369e-02 3.672787e-04 ; 0.509549 2.997148e-01 9.351589e-01 2.752882e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 612 - CA_Lyso_75 CG_Lyso_79 1 9.131563e-03 1.002096e-04 ; 0.471405 2.080277e-01 9.903645e-01 1.733791e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 613 - CA_Lyso_75 CD1_Lyso_79 1 1.050004e-02 1.203161e-04 ; 0.474812 2.290858e-01 8.860366e-01 1.029953e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 614 - CA_Lyso_75 CD2_Lyso_79 1 4.219303e-03 5.108451e-05 ; 0.479190 8.712290e-02 7.527195e-02 1.383179e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 615 - CA_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.732559e-05 ; 0.401074 -1.732559e-05 1.543500e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 685 - CA_Lyso_75 CD1_Lyso_88 1 5.469939e-03 7.813001e-05 ; 0.492575 9.573860e-02 8.653805e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 686 - CA_Lyso_75 CD2_Lyso_88 1 5.469939e-03 7.813001e-05 ; 0.492575 9.573860e-02 8.653805e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 687 - CA_Lyso_75 CE1_Lyso_88 1 1.327861e-02 1.626138e-04 ; 0.480103 2.710741e-01 2.617698e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 688 - CA_Lyso_75 CE2_Lyso_88 1 1.327861e-02 1.626138e-04 ; 0.480103 2.710741e-01 2.617698e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 689 - CA_Lyso_75 CZ_Lyso_88 1 1.437560e-02 1.624935e-04 ; 0.473735 3.179478e-01 6.512810e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 581 690 - CA_Lyso_75 OH_Lyso_88 1 8.618729e-03 6.172089e-05 ; 0.439034 3.008807e-01 4.673440e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 581 691 - CA_Lyso_75 CA_Lyso_100 1 2.249291e-02 6.477177e-04 ; 0.553635 1.952745e-01 5.995015e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 774 - CA_Lyso_75 CB_Lyso_100 1 2.726758e-02 6.768974e-04 ; 0.540106 2.746063e-01 2.803809e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 581 775 - CA_Lyso_75 CG1_Lyso_100 1 1.470006e-02 1.619851e-04 ; 0.471729 3.335056e-01 8.813623e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 581 776 - CA_Lyso_75 CG2_Lyso_100 1 1.111854e-02 1.300609e-04 ; 0.476449 2.376233e-01 1.365924e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 777 - CA_Lyso_75 CD_Lyso_100 1 4.738067e-03 1.677050e-05 ; 0.390383 3.346543e-01 9.012716e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 778 - CA_Lyso_75 CG2_Lyso_103 1 0.000000e+00 2.449131e-05 ; 0.412811 -2.449131e-05 1.090342e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 581 801 - CB_Lyso_75 CA_Lyso_76 1 0.000000e+00 5.013365e-05 ; 0.438205 -5.013365e-05 9.999950e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 588 - CB_Lyso_75 CB_Lyso_76 1 0.000000e+00 2.693528e-05 ; 0.416096 -2.693528e-05 9.997362e-01 9.136691e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 589 - CB_Lyso_75 CG_Lyso_76 1 0.000000e+00 5.903063e-05 ; 0.444211 -5.903063e-05 4.882194e-01 3.130840e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 590 - CB_Lyso_75 CD_Lyso_76 1 0.000000e+00 1.310642e-04 ; 0.474741 -1.310642e-04 1.229745e-02 5.689598e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 591 - CB_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.087004e-06 ; 0.336223 -2.087004e-06 2.539510e-03 6.808252e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 582 592 - CB_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.319650e-05 ; 0.392077 -1.319650e-05 4.106695e-03 4.418875e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 593 - CB_Lyso_75 C_Lyso_76 1 0.000000e+00 3.704380e-05 ; 0.427294 -3.704380e-05 7.869979e-01 7.438897e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 596 - CB_Lyso_75 N_Lyso_77 1 0.000000e+00 1.262713e-04 ; 0.473270 -1.262713e-04 1.494417e-02 1.946068e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 582 598 - CB_Lyso_75 CA_Lyso_77 1 0.000000e+00 5.979477e-05 ; 0.444688 -5.979477e-05 1.677500e-06 1.553940e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 599 - CB_Lyso_75 CA_Lyso_78 1 2.130407e-02 5.993807e-04 ; 0.551493 1.893051e-01 7.574478e-01 1.908388e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 603 - CB_Lyso_75 CB_Lyso_78 1 8.507418e-03 1.059235e-04 ; 0.481429 1.708218e-01 9.972307e-01 3.599166e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 604 - CB_Lyso_75 CG1_Lyso_78 1 1.004195e-02 1.721526e-04 ; 0.507788 1.464409e-01 6.017996e-01 3.489439e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 605 - CB_Lyso_75 CG2_Lyso_78 1 6.899777e-03 8.367498e-05 ; 0.479321 1.422376e-01 3.356145e-01 2.111741e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 606 - CB_Lyso_75 CD_Lyso_78 1 5.805295e-03 5.421170e-05 ; 0.458893 1.554160e-01 6.476518e-01 3.153918e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 607 - CB_Lyso_75 C_Lyso_78 1 0.000000e+00 2.046405e-05 ; 0.406677 -2.046405e-05 3.148250e-05 1.281275e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 608 - CB_Lyso_75 N_Lyso_79 1 0.000000e+00 8.523606e-06 ; 0.378052 -8.523606e-06 5.876525e-04 3.331825e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 582 610 - CB_Lyso_75 CA_Lyso_79 1 0.000000e+00 1.866779e-04 ; 0.488942 -1.866779e-04 2.166666e-02 5.799780e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 611 - CB_Lyso_75 CB_Lyso_79 1 1.544244e-02 3.480042e-04 ; 0.531469 1.713118e-01 2.749762e-01 9.830217e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 612 - CB_Lyso_75 CG_Lyso_79 1 8.514150e-03 1.124821e-04 ; 0.486210 1.611162e-01 9.812645e-01 4.277165e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 613 - CB_Lyso_75 CD1_Lyso_79 1 6.671501e-03 6.350028e-05 ; 0.460354 1.752312e-01 9.203624e-01 3.048788e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 614 - CB_Lyso_75 CD2_Lyso_79 1 0.000000e+00 8.991592e-05 ; 0.460066 -8.991592e-05 7.293521e-02 3.235943e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 615 - CB_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.420885e-05 ; 0.394500 -1.420885e-05 7.484525e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 685 - CB_Lyso_75 CD1_Lyso_88 1 8.252206e-03 1.094429e-04 ; 0.486522 1.555581e-01 2.769391e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 686 - CB_Lyso_75 CD2_Lyso_88 1 8.252206e-03 1.094429e-04 ; 0.486522 1.555581e-01 2.769391e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 687 - CB_Lyso_75 CE1_Lyso_88 1 1.115590e-02 1.019727e-04 ; 0.457260 3.051162e-01 5.074644e-01 2.186750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 688 - CB_Lyso_75 CE2_Lyso_88 1 1.115590e-02 1.019727e-04 ; 0.457260 3.051162e-01 5.074644e-01 2.186750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 689 - CB_Lyso_75 CZ_Lyso_88 1 8.905731e-03 5.947470e-05 ; 0.433954 3.333856e-01 8.793083e-01 2.501875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 582 690 - CB_Lyso_75 OH_Lyso_88 1 4.131190e-03 1.269186e-05 ; 0.381278 3.361748e-01 9.283174e-01 2.501375e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 582 691 - CB_Lyso_75 CA_Lyso_100 1 1.131081e-02 3.157499e-04 ; 0.550776 1.012942e-01 9.641040e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 774 - CB_Lyso_75 CB_Lyso_100 1 2.712526e-02 6.900004e-04 ; 0.542308 2.665867e-01 2.398961e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 582 775 - CB_Lyso_75 CG1_Lyso_100 1 1.372731e-02 1.410502e-04 ; 0.466263 3.339931e-01 8.897575e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 582 776 - CB_Lyso_75 CG2_Lyso_100 1 1.075538e-02 1.251915e-04 ; 0.476056 2.310023e-01 1.200915e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 777 - CB_Lyso_75 CD_Lyso_100 1 7.721890e-03 4.392873e-05 ; 0.422510 3.393428e-01 9.873013e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 778 - CB_Lyso_75 CG1_Lyso_103 1 0.000000e+00 3.555640e-05 ; 0.425837 -3.555640e-05 5.002000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 582 800 - CG1_Lyso_75 O_Lyso_75 1 0.000000e+00 2.589589e-06 ; 0.342323 -2.589589e-06 9.991859e-01 9.301051e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 583 586 - CG1_Lyso_75 N_Lyso_76 1 0.000000e+00 4.783680e-06 ; 0.360286 -4.783680e-06 9.993319e-01 9.802958e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 587 - CG1_Lyso_75 CA_Lyso_76 1 0.000000e+00 2.772436e-05 ; 0.417098 -2.772436e-05 9.686935e-01 7.579923e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 588 - CG1_Lyso_75 CB_Lyso_76 1 0.000000e+00 3.765741e-05 ; 0.427879 -3.765741e-05 2.571970e-01 1.836949e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 589 - CG1_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.725444e-05 ; 0.458915 -8.725444e-05 2.088701e-01 7.733861e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 590 - CG1_Lyso_75 CD_Lyso_76 1 0.000000e+00 5.023178e-05 ; 0.438277 -5.023178e-05 5.335972e-03 3.125202e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 591 - CG1_Lyso_75 NE_Lyso_76 1 0.000000e+00 1.246714e-06 ; 0.322092 -1.246714e-06 2.610915e-03 7.438480e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 592 - CG1_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.337506e-06 ; 0.323985 -1.337506e-06 5.747985e-03 5.806147e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 593 - CG1_Lyso_75 NH1_Lyso_76 1 0.000000e+00 2.453369e-06 ; 0.340785 -2.453369e-06 5.519967e-03 3.051267e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 594 - CG1_Lyso_75 NH2_Lyso_76 1 0.000000e+00 2.453369e-06 ; 0.340785 -2.453369e-06 5.519967e-03 3.051267e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 595 - CG1_Lyso_75 C_Lyso_76 1 0.000000e+00 7.321916e-06 ; 0.373295 -7.321916e-06 5.134750e-05 3.393704e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 596 - CG1_Lyso_75 CA_Lyso_78 1 0.000000e+00 6.121903e-05 ; 0.445561 -6.121903e-05 5.124444e-02 2.131127e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 603 - CG1_Lyso_75 CB_Lyso_78 1 8.787570e-03 1.099777e-04 ; 0.481843 1.755387e-01 7.340050e-01 2.416966e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 604 - CG1_Lyso_75 CG1_Lyso_78 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 2.663280e-02 2.349166e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 605 - CG1_Lyso_75 CG2_Lyso_78 1 3.417600e-03 2.519577e-05 ; 0.441165 1.158923e-01 1.385977e-01 1.455602e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 606 - CG1_Lyso_75 CD_Lyso_78 1 0.000000e+00 7.436977e-05 ; 0.452845 -7.436977e-05 8.861292e-02 2.311404e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 607 - CG1_Lyso_75 CA_Lyso_79 1 1.057313e-02 2.080738e-04 ; 0.519600 1.343167e-01 1.234397e-01 9.060392e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 611 - CG1_Lyso_75 CB_Lyso_79 1 8.673112e-03 8.792578e-05 ; 0.465218 2.138817e-01 7.250083e-01 1.132680e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 612 - CG1_Lyso_75 CG_Lyso_79 1 2.101181e-03 6.473012e-06 ; 0.381453 1.705141e-01 9.501605e-01 3.449861e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 613 - CG1_Lyso_75 CD1_Lyso_79 1 1.145378e-03 1.759142e-06 ; 0.339671 1.864389e-01 9.341143e-01 2.488395e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 614 - CG1_Lyso_75 CD2_Lyso_79 1 2.191895e-03 8.243716e-06 ; 0.394352 1.456989e-01 5.079243e-01 2.987917e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 615 - CG1_Lyso_75 CE_Lyso_85 1 0.000000e+00 1.938834e-05 ; 0.404851 -1.938834e-05 1.470500e-05 2.292600e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 664 - CG1_Lyso_75 CB_Lyso_88 1 0.000000e+00 1.673644e-05 ; 0.399919 -1.673644e-05 6.736750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 684 - CG1_Lyso_75 CG_Lyso_88 1 3.393778e-03 2.722746e-05 ; 0.447425 1.057547e-01 1.051462e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 685 - CG1_Lyso_75 CD1_Lyso_88 1 5.281484e-03 3.054086e-05 ; 0.423663 2.283341e-01 1.140195e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 686 - CG1_Lyso_75 CD2_Lyso_88 1 5.281484e-03 3.054086e-05 ; 0.423663 2.283341e-01 1.140195e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 687 - CG1_Lyso_75 CE1_Lyso_88 1 3.163882e-03 8.063981e-06 ; 0.369591 3.103353e-01 5.616699e-01 5.793500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 688 - CG1_Lyso_75 CE2_Lyso_88 1 3.163882e-03 8.063981e-06 ; 0.369591 3.103353e-01 5.616699e-01 5.793500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 689 - CG1_Lyso_75 CZ_Lyso_88 1 2.860982e-03 6.198448e-06 ; 0.359717 3.301317e-01 8.253957e-01 2.497775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 583 690 - CG1_Lyso_75 OH_Lyso_88 1 1.213037e-03 1.110725e-06 ; 0.311618 3.311935e-01 8.426138e-01 2.497950e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 583 691 - CG1_Lyso_75 NH1_Lyso_96 1 0.000000e+00 3.897932e-06 ; 0.354190 -3.897932e-06 8.310500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 754 - CG1_Lyso_75 NH2_Lyso_96 1 0.000000e+00 3.897932e-06 ; 0.354190 -3.897932e-06 8.310500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 583 755 - CG1_Lyso_75 CB_Lyso_100 1 6.380568e-03 6.493021e-05 ; 0.465512 1.567515e-01 2.834410e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 583 775 - CG1_Lyso_75 CG1_Lyso_100 1 1.920847e-03 4.490151e-06 ; 0.364302 2.054303e-01 7.303913e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 583 776 - CG1_Lyso_75 CG2_Lyso_100 1 2.693802e-03 1.411317e-05 ; 0.416751 1.285425e-01 1.637709e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 777 - CG1_Lyso_75 CD_Lyso_100 1 1.535011e-03 2.398634e-06 ; 0.340650 2.455835e-01 1.594595e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 583 778 - CG2_Lyso_75 O_Lyso_75 1 0.000000e+00 1.212235e-05 ; 0.389313 -1.212235e-05 9.314551e-01 9.625299e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 584 586 - CG2_Lyso_75 N_Lyso_76 1 0.000000e+00 9.091915e-06 ; 0.380091 -9.091915e-06 9.953032e-01 9.573180e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 587 - CG2_Lyso_75 CA_Lyso_76 1 0.000000e+00 8.110207e-05 ; 0.456127 -8.110207e-05 1.936588e-01 5.984873e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 588 - CG2_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.876633e-05 ; 0.444045 -5.876633e-05 3.029226e-02 1.234448e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 589 - CG2_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.242232e-05 ; 0.456741 -8.242232e-05 1.363342e-02 6.564937e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 590 - CG2_Lyso_75 CD_Lyso_76 1 0.000000e+00 1.227800e-05 ; 0.389727 -1.227800e-05 5.674475e-04 2.680430e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 591 - CG2_Lyso_75 NE_Lyso_76 1 0.000000e+00 4.956973e-06 ; 0.361356 -4.956973e-06 2.700000e-07 5.456357e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 592 - CG2_Lyso_75 CZ_Lyso_76 1 0.000000e+00 7.867139e-06 ; 0.375536 -7.867139e-06 5.754500e-05 4.659152e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 593 - CG2_Lyso_75 NH1_Lyso_76 1 0.000000e+00 3.809600e-06 ; 0.353514 -3.809600e-06 2.448025e-04 3.201950e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 594 - CG2_Lyso_75 NH2_Lyso_76 1 0.000000e+00 3.809600e-06 ; 0.353514 -3.809600e-06 2.448025e-04 3.201950e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 595 - CG2_Lyso_75 CA_Lyso_78 1 0.000000e+00 4.108725e-05 ; 0.430998 -4.108725e-05 1.589004e-02 1.157387e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 603 - CG2_Lyso_75 CB_Lyso_78 1 8.853737e-03 1.058250e-04 ; 0.478164 1.851847e-01 5.666785e-01 1.546849e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 604 - CG2_Lyso_75 CG1_Lyso_78 1 5.275908e-03 5.890612e-05 ; 0.472763 1.181338e-01 1.492314e-01 1.500438e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 605 - CG2_Lyso_75 CG2_Lyso_78 1 2.032786e-03 1.193995e-05 ; 0.424768 8.652083e-02 6.693034e-02 1.244379e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 606 - CG2_Lyso_75 CD_Lyso_78 1 3.177906e-03 1.469535e-05 ; 0.408169 1.718075e-01 5.027958e-01 1.780219e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 607 - CG2_Lyso_75 C_Lyso_78 1 0.000000e+00 8.236325e-06 ; 0.376974 -8.236325e-06 1.538000e-05 2.087140e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 608 - CG2_Lyso_75 N_Lyso_79 1 0.000000e+00 3.392332e-06 ; 0.350113 -3.392332e-06 2.811200e-04 8.537750e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 610 - CG2_Lyso_75 CA_Lyso_79 1 0.000000e+00 6.485807e-06 ; 0.369542 -6.485807e-06 3.934167e-03 5.874832e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 611 - CG2_Lyso_75 CB_Lyso_79 1 0.000000e+00 4.043592e-05 ; 0.430425 -4.043592e-05 1.407555e-02 6.302502e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 612 - CG2_Lyso_75 CG_Lyso_79 1 0.000000e+00 1.679902e-05 ; 0.400043 -1.679902e-05 7.048667e-02 2.432721e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 613 - CG2_Lyso_75 CD1_Lyso_79 1 0.000000e+00 6.811535e-06 ; 0.371054 -6.811535e-06 4.380277e-02 2.121646e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 614 - CG2_Lyso_75 CD2_Lyso_79 1 0.000000e+00 2.520999e-05 ; 0.413807 -2.520999e-05 1.678018e-02 1.975717e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 615 - CG2_Lyso_75 CB_Lyso_88 1 0.000000e+00 1.854828e-05 ; 0.403359 -1.854828e-05 2.381500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 684 - CG2_Lyso_75 CG_Lyso_88 1 2.102445e-03 1.558544e-05 ; 0.441569 7.090391e-02 5.339217e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 685 - CG2_Lyso_75 CD1_Lyso_88 1 3.697490e-03 1.961162e-05 ; 0.417607 1.742771e-01 3.985352e-02 1.249925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 686 - CG2_Lyso_75 CD2_Lyso_88 1 3.697490e-03 1.961162e-05 ; 0.417607 1.742771e-01 3.985352e-02 1.249925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 687 - CG2_Lyso_75 CE1_Lyso_88 1 3.209071e-03 8.390421e-06 ; 0.371165 3.068420e-01 5.247837e-01 1.250500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 688 - CG2_Lyso_75 CE2_Lyso_88 1 3.209071e-03 8.390421e-06 ; 0.371165 3.068420e-01 5.247837e-01 1.250500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 689 - CG2_Lyso_75 CZ_Lyso_88 1 2.989157e-03 6.715427e-06 ; 0.361899 3.326317e-01 8.665125e-01 2.326775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 584 690 - CG2_Lyso_75 OH_Lyso_88 1 1.086106e-03 8.762858e-07 ; 0.305114 3.365413e-01 9.349568e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 584 691 - CG2_Lyso_75 CD_Lyso_96 1 0.000000e+00 2.143325e-05 ; 0.408248 -2.143325e-05 4.547500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 751 - CG2_Lyso_75 NH1_Lyso_96 1 0.000000e+00 5.179510e-06 ; 0.362680 -5.179510e-06 3.785000e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 754 - CG2_Lyso_75 NH2_Lyso_96 1 0.000000e+00 5.179510e-06 ; 0.362680 -5.179510e-06 3.785000e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 584 755 - CG2_Lyso_75 CA_Lyso_100 1 1.532996e-02 2.857421e-04 ; 0.514919 2.056116e-01 7.329710e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 774 - CG2_Lyso_75 CB_Lyso_100 1 1.303322e-02 1.314034e-04 ; 0.464793 3.231742e-01 7.209508e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 584 775 - CG2_Lyso_75 CG1_Lyso_100 1 2.849797e-03 6.010268e-06 ; 0.358107 3.378111e-01 9.583285e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 584 776 - CG2_Lyso_75 CG2_Lyso_100 1 4.855491e-03 2.018229e-05 ; 0.400980 2.920357e-01 3.934958e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 777 - CG2_Lyso_75 CD_Lyso_100 1 1.556554e-03 1.790957e-06 ; 0.323708 3.382074e-01 9.657432e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 584 778 - C_Lyso_75 CG_Lyso_76 1 0.000000e+00 4.326086e-05 ; 0.432854 -4.326086e-05 9.998064e-01 9.997942e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 590 - C_Lyso_75 CD_Lyso_76 1 0.000000e+00 4.065771e-05 ; 0.430621 -4.065771e-05 3.291846e-02 4.320791e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 591 - C_Lyso_75 NE_Lyso_76 1 0.000000e+00 5.213755e-07 ; 0.299522 -5.213755e-07 4.130340e-03 2.098677e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 592 - C_Lyso_75 NH1_Lyso_76 1 0.000000e+00 1.640944e-06 ; 0.329552 -1.640944e-06 1.839597e-03 3.292655e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 594 - C_Lyso_75 NH2_Lyso_76 1 0.000000e+00 1.640944e-06 ; 0.329552 -1.640944e-06 1.839597e-03 3.292655e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 595 - C_Lyso_75 O_Lyso_76 1 0.000000e+00 4.503701e-06 ; 0.358479 -4.503701e-06 9.999411e-01 8.824676e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 585 597 - C_Lyso_75 N_Lyso_77 1 0.000000e+00 8.671121e-07 ; 0.312493 -8.671121e-07 9.999903e-01 9.346282e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 598 - C_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.448169e-06 ; 0.340725 -2.448169e-06 1.000000e+00 5.146166e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 599 - C_Lyso_75 C_Lyso_77 1 3.140578e-03 1.308580e-05 ; 0.401142 1.884339e-01 9.973814e-01 2.555837e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 585 600 - C_Lyso_75 N_Lyso_78 1 1.617802e-03 2.490239e-06 ; 0.339797 2.627542e-01 9.999985e-01 6.039958e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 602 - C_Lyso_75 CA_Lyso_78 1 4.092565e-03 1.676879e-05 ; 0.400022 2.497063e-01 9.999987e-01 7.784380e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 585 603 - C_Lyso_75 CB_Lyso_78 1 2.384423e-03 7.098975e-06 ; 0.379288 2.002217e-01 1.000000e+00 2.037621e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 585 604 - C_Lyso_75 CG1_Lyso_78 1 5.169823e-03 3.881271e-05 ; 0.442503 1.721541e-01 8.222401e-01 2.891699e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 605 - C_Lyso_75 CG2_Lyso_78 1 3.383493e-03 1.602414e-05 ; 0.409796 1.786060e-01 3.835594e-01 1.189875e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 585 606 - C_Lyso_75 CD_Lyso_78 1 4.457846e-03 3.274318e-05 ; 0.440892 1.517293e-01 3.063722e-01 1.602848e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 585 607 - C_Lyso_75 C_Lyso_78 1 7.828325e-03 4.675612e-05 ; 0.425953 3.276719e-01 7.868441e-01 7.550000e-07 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 585 608 - C_Lyso_75 N_Lyso_79 1 3.147655e-03 7.285672e-06 ; 0.363703 3.399732e-01 9.994788e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 585 610 - C_Lyso_75 CA_Lyso_79 1 1.055433e-02 8.191595e-05 ; 0.444962 3.399640e-01 9.993004e-01 2.236475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 585 611 - C_Lyso_75 CB_Lyso_79 1 5.903949e-03 2.563442e-05 ; 0.403906 3.399395e-01 9.988249e-01 7.609250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 612 - C_Lyso_75 CG_Lyso_79 1 4.497054e-03 1.621814e-05 ; 0.391603 3.117418e-01 9.945899e-01 2.317275e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 585 613 - C_Lyso_75 CD1_Lyso_79 1 5.212713e-03 2.032287e-05 ; 0.396723 3.342586e-01 9.063155e-01 1.362882e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 585 614 - C_Lyso_75 CD2_Lyso_79 1 2.170694e-03 8.755415e-06 ; 0.398976 1.345428e-01 5.952701e-02 4.350082e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 585 615 - C_Lyso_75 CE1_Lyso_88 1 0.000000e+00 4.247503e-06 ; 0.356734 -4.247503e-06 2.026250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 585 688 - C_Lyso_75 CE2_Lyso_88 1 0.000000e+00 4.247503e-06 ; 0.356734 -4.247503e-06 2.026250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 585 689 - C_Lyso_75 CZ_Lyso_88 1 0.000000e+00 4.362242e-06 ; 0.357527 -4.362242e-06 1.513250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 585 690 - C_Lyso_75 OH_Lyso_88 1 0.000000e+00 1.663606e-06 ; 0.329929 -1.663606e-06 6.562750e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 585 691 - C_Lyso_75 CG1_Lyso_100 1 0.000000e+00 9.607174e-06 ; 0.381841 -9.607174e-06 4.414500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 585 776 - C_Lyso_75 CD_Lyso_100 1 4.720555e-03 3.775889e-05 ; 0.447203 1.475390e-01 2.369532e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 585 778 - O_Lyso_75 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 586 - O_Lyso_75 CB_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999931e-01 9.999961e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 589 - O_Lyso_75 CG_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.182087e-01 6.608837e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 590 - O_Lyso_75 CD_Lyso_76 1 0.000000e+00 4.294975e-06 ; 0.357065 -4.294975e-06 2.675565e-03 1.618615e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 591 - O_Lyso_75 NE_Lyso_76 1 0.000000e+00 6.280146e-07 ; 0.304203 -6.280146e-07 6.671500e-05 2.154289e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 592 - O_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.527253e-07 ; 0.300983 -5.527253e-07 4.301875e-04 9.649680e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 593 - O_Lyso_75 NH1_Lyso_76 1 0.000000e+00 7.103510e-07 ; 0.307343 -7.103510e-07 2.033025e-04 4.859870e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 594 - O_Lyso_75 NH2_Lyso_76 1 0.000000e+00 7.103510e-07 ; 0.307343 -7.103510e-07 2.033025e-04 4.859870e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 595 - O_Lyso_75 C_Lyso_76 1 0.000000e+00 3.394904e-07 ; 0.289003 -3.394904e-07 9.999986e-01 9.773217e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 596 - O_Lyso_75 O_Lyso_76 1 0.000000e+00 2.450968e-06 ; 0.340757 -2.450968e-06 1.000000e+00 8.521180e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 586 597 - O_Lyso_75 N_Lyso_77 1 0.000000e+00 1.418010e-06 ; 0.325567 -1.418010e-06 9.999969e-01 5.807655e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 598 - O_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.167060e-06 ; 0.337279 -2.167060e-06 9.986446e-01 2.931971e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 599 - O_Lyso_75 C_Lyso_77 1 1.283825e-03 2.200666e-06 ; 0.345946 1.872396e-01 9.934095e-01 2.605466e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 600 - O_Lyso_75 O_Lyso_77 1 2.061867e-03 1.167324e-05 ; 0.422171 9.104789e-02 7.218259e-01 1.228941e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 586 601 - O_Lyso_75 N_Lyso_78 1 3.913399e-04 1.723511e-07 ; 0.275831 2.221438e-01 9.999138e-01 1.330311e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 602 - O_Lyso_75 CA_Lyso_78 1 8.502314e-04 8.725813e-07 ; 0.317598 2.071135e-01 9.999955e-01 1.782050e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 586 603 - O_Lyso_75 CB_Lyso_78 1 6.328090e-04 5.583238e-07 ; 0.309696 1.793078e-01 9.999841e-01 3.060096e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 586 604 - O_Lyso_75 CG1_Lyso_78 1 2.558776e-03 9.890751e-06 ; 0.396156 1.654914e-01 7.832251e-01 3.135512e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 605 - O_Lyso_75 CG2_Lyso_78 1 1.340401e-03 2.119570e-06 ; 0.341326 2.119150e-01 8.814451e-01 1.430764e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 586 606 - O_Lyso_75 CD_Lyso_78 1 1.353102e-03 6.084366e-06 ; 0.406269 7.522909e-02 8.622990e-02 1.996855e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 586 607 - O_Lyso_75 C_Lyso_78 1 1.645886e-03 1.991959e-06 ; 0.326448 3.399846e-01 9.997000e-01 1.016655e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 608 - O_Lyso_75 O_Lyso_78 1 5.462212e-03 3.526316e-05 ; 0.431511 2.115221e-01 7.090340e-01 1.159733e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 586 609 - O_Lyso_75 N_Lyso_79 1 3.543372e-04 9.231978e-08 ; 0.252724 3.399999e-01 9.999972e-01 8.360000e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 610 - O_Lyso_75 CA_Lyso_79 1 2.016438e-03 2.989721e-06 ; 0.337682 3.400000e-01 1.000000e+00 1.973450e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 586 611 - O_Lyso_75 CB_Lyso_79 1 1.132478e-03 9.430259e-07 ; 0.306725 3.399978e-01 9.999573e-01 9.001225e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 586 612 - O_Lyso_75 CG_Lyso_79 1 8.603663e-04 6.618911e-07 ; 0.302703 2.795891e-01 9.989914e-01 4.349365e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 586 613 - O_Lyso_75 CD1_Lyso_79 1 1.621950e-03 2.118612e-06 ; 0.330625 3.104298e-01 9.636638e-01 2.303237e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 586 614 - O_Lyso_75 CD2_Lyso_79 1 1.376291e-03 2.073468e-06 ; 0.338582 2.283828e-01 4.652213e-01 5.482285e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 586 615 - O_Lyso_75 O_Lyso_79 1 0.000000e+00 4.518179e-06 ; 0.358575 -4.518179e-06 4.738500e-05 5.259200e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 586 617 - O_Lyso_75 N_Lyso_80 1 0.000000e+00 6.641791e-07 ; 0.305626 -6.641791e-07 1.062775e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 586 618 - O_Lyso_75 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 628 - O_Lyso_75 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 633 - O_Lyso_75 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 636 - O_Lyso_75 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 641 - O_Lyso_75 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 650 - O_Lyso_75 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 658 - O_Lyso_75 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 667 - O_Lyso_75 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 674 - O_Lyso_75 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 681 - O_Lyso_75 CE1_Lyso_88 1 0.000000e+00 1.079155e-06 ; 0.318242 -1.079155e-06 1.790450e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 688 - O_Lyso_75 CE2_Lyso_88 1 0.000000e+00 1.079155e-06 ; 0.318242 -1.079155e-06 1.790450e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 689 - O_Lyso_75 CZ_Lyso_88 1 0.000000e+00 1.179443e-06 ; 0.320607 -1.179443e-06 8.030500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 586 690 - O_Lyso_75 OH_Lyso_88 1 0.000000e+00 5.901699e-07 ; 0.302632 -5.901699e-07 2.172750e-05 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 586 691 - O_Lyso_75 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 693 - O_Lyso_75 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 698 - O_Lyso_75 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 699 - O_Lyso_75 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 701 - O_Lyso_75 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 707 - O_Lyso_75 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 715 - O_Lyso_75 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 720 - O_Lyso_75 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 721 - O_Lyso_75 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 723 - O_Lyso_75 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 728 - O_Lyso_75 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 735 - O_Lyso_75 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 746 - O_Lyso_75 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 757 - O_Lyso_75 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 762 - O_Lyso_75 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 767 - O_Lyso_75 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 772 - O_Lyso_75 CD_Lyso_100 1 0.000000e+00 1.806537e-06 ; 0.332203 -1.806537e-06 3.557100e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 586 778 - O_Lyso_75 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 780 - O_Lyso_75 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 785 - O_Lyso_75 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 788 - O_Lyso_75 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 796 - O_Lyso_75 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 803 - O_Lyso_75 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 814 - O_Lyso_75 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 820 - O_Lyso_75 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 823 - O_Lyso_75 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 831 - O_Lyso_75 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 835 - O_Lyso_75 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 841 - O_Lyso_75 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 842 - O_Lyso_75 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 844 - O_Lyso_75 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 851 - O_Lyso_75 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 855 - O_Lyso_75 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 862 - O_Lyso_75 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 867 - O_Lyso_75 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 871 - O_Lyso_75 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 882 - O_Lyso_75 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 889 - O_Lyso_75 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 894 - O_Lyso_75 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 897 - O_Lyso_75 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 903 - O_Lyso_75 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 911 - O_Lyso_75 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 922 - O_Lyso_75 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 930 - O_Lyso_75 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 938 - O_Lyso_75 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 944 - O_Lyso_75 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 947 - O_Lyso_75 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 953 - O_Lyso_75 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 956 - O_Lyso_75 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 965 - O_Lyso_75 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 976 - O_Lyso_75 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 990 - O_Lyso_75 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 995 - O_Lyso_75 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 996 - O_Lyso_75 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 998 - O_Lyso_75 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1004 - O_Lyso_75 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1005 - O_Lyso_75 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1007 - O_Lyso_75 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1012 - O_Lyso_75 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1017 - O_Lyso_75 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1024 - O_Lyso_75 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1029 - O_Lyso_75 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1032 - O_Lyso_75 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1040 - O_Lyso_75 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1045 - O_Lyso_75 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1054 - O_Lyso_75 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1060 - O_Lyso_75 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1071 - O_Lyso_75 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1085 - O_Lyso_75 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1097 - O_Lyso_75 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1102 - O_Lyso_75 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1105 - O_Lyso_75 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1111 - O_Lyso_75 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1114 - O_Lyso_75 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1121 - O_Lyso_75 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1128 - O_Lyso_75 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1133 - O_Lyso_75 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1136 - O_Lyso_75 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1147 - O_Lyso_75 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1152 - O_Lyso_75 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1161 - O_Lyso_75 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1172 - O_Lyso_75 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1179 - O_Lyso_75 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1187 - O_Lyso_75 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1194 - O_Lyso_75 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1201 - O_Lyso_75 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1206 - O_Lyso_75 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1217 - O_Lyso_75 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1224 - O_Lyso_75 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1228 - O_Lyso_75 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1235 - O_Lyso_75 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1249 - O_Lyso_75 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1254 - O_Lyso_75 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1255 - O_Lyso_75 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1257 - O_Lyso_75 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1262 - O_Lyso_75 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 586 1274 - O_Lyso_75 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1283 - O_Lyso_75 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 586 1284 - N_Lyso_76 CD_Lyso_76 1 0.000000e+00 2.198431e-05 ; 0.409112 -2.198431e-05 9.360961e-01 9.449086e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 587 591 - N_Lyso_76 NE_Lyso_76 1 0.000000e+00 7.849986e-07 ; 0.309912 -7.849986e-07 2.327488e-02 6.183193e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 592 - N_Lyso_76 CZ_Lyso_76 1 0.000000e+00 5.482420e-06 ; 0.364402 -5.482420e-06 9.494060e-03 4.307652e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 587 593 - N_Lyso_76 NH1_Lyso_76 1 0.000000e+00 9.076765e-07 ; 0.313685 -9.076765e-07 2.665317e-03 3.403895e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 594 - N_Lyso_76 NH2_Lyso_76 1 0.000000e+00 9.076765e-07 ; 0.313685 -9.076765e-07 2.665317e-03 3.403895e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 595 - N_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.551691e-06 ; 0.341903 -2.551691e-06 1.000000e+00 9.641891e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 587 599 - N_Lyso_76 C_Lyso_77 1 2.056490e-03 1.050374e-05 ; 0.414989 1.006582e-01 2.719638e-01 3.841051e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 587 600 - N_Lyso_76 N_Lyso_78 1 2.779511e-03 9.692486e-06 ; 0.389414 1.992699e-01 5.331656e-01 1.106684e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 602 - N_Lyso_76 CA_Lyso_78 1 1.002467e-02 1.096493e-04 ; 0.471146 2.291262e-01 5.155842e-01 5.988577e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 587 603 - N_Lyso_76 CB_Lyso_78 1 7.859129e-03 8.491666e-05 ; 0.470186 1.818427e-01 4.096797e-01 1.193379e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 587 604 - N_Lyso_76 CG1_Lyso_78 1 0.000000e+00 5.063941e-06 ; 0.361999 -5.063941e-06 5.750000e-06 1.777764e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 587 605 - N_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.581051e-06 ; 0.328533 -1.581051e-06 2.948950e-04 6.609755e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 587 606 - N_Lyso_76 N_Lyso_79 1 1.686950e-03 6.733728e-06 ; 0.398283 1.056548e-01 1.049420e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 610 - N_Lyso_76 CA_Lyso_79 1 1.113900e-02 1.273678e-04 ; 0.474645 2.435413e-01 1.532514e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 587 611 - N_Lyso_76 CB_Lyso_79 1 7.979835e-03 5.134638e-05 ; 0.431273 3.100402e-01 5.584558e-01 1.406000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 587 612 - N_Lyso_76 CG_Lyso_79 1 9.707473e-03 7.414380e-05 ; 0.443774 3.177441e-01 7.487055e-01 1.552225e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 587 613 - N_Lyso_76 CD1_Lyso_79 1 5.049365e-03 2.319631e-05 ; 0.407722 2.747860e-01 2.813626e-01 1.132415e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 587 614 - N_Lyso_76 CD2_Lyso_79 1 2.269060e-03 1.151918e-05 ; 0.414568 1.117405e-01 1.181254e-02 1.086292e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 587 615 - N_Lyso_76 NH1_Lyso_80 1 0.000000e+00 1.388227e-06 ; 0.324991 -1.388227e-06 2.793000e-05 8.621250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 625 - N_Lyso_76 NH2_Lyso_80 1 0.000000e+00 1.388227e-06 ; 0.324991 -1.388227e-06 2.793000e-05 8.621250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 587 626 - CA_Lyso_76 NE_Lyso_76 1 0.000000e+00 2.635797e-06 ; 0.342828 -2.635797e-06 9.999660e-01 9.996703e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 592 - CA_Lyso_76 CZ_Lyso_76 1 0.000000e+00 3.296733e-06 ; 0.349280 -3.296733e-06 7.924645e-01 5.260738e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 588 593 - CA_Lyso_76 NH1_Lyso_76 1 0.000000e+00 8.505320e-06 ; 0.377985 -8.505320e-06 2.393269e-01 8.071718e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 594 - CA_Lyso_76 NH2_Lyso_76 1 0.000000e+00 8.505320e-06 ; 0.377985 -8.505320e-06 2.393269e-01 8.071718e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 595 - CA_Lyso_76 C_Lyso_77 1 0.000000e+00 1.016040e-05 ; 0.383627 -1.016040e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 588 600 - CA_Lyso_76 O_Lyso_77 1 0.000000e+00 5.580767e-05 ; 0.442138 -5.580767e-05 1.062854e-01 6.906446e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 588 601 - CA_Lyso_76 N_Lyso_78 1 0.000000e+00 9.714062e-06 ; 0.382194 -9.714062e-06 1.000000e+00 3.269181e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 602 - CA_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.321393e-05 ; 0.432815 -4.321393e-05 1.000000e+00 3.272960e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 588 603 - CA_Lyso_76 CB_Lyso_78 1 6.394717e-03 1.450737e-04 ; 0.532061 7.046833e-02 9.871467e-01 2.507697e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 588 604 - CA_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.879623e-05 ; 0.428943 -3.879623e-05 3.182500e-04 1.781973e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 588 605 - CA_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.133457e-04 ; 0.510507 -3.133457e-04 5.685867e-03 6.169044e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 588 606 - CA_Lyso_76 C_Lyso_78 1 9.058599e-03 1.211760e-04 ; 0.487221 1.692955e-01 7.056693e-01 2.623596e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 588 608 - CA_Lyso_76 N_Lyso_79 1 5.177149e-03 2.398297e-05 ; 0.408290 2.793949e-01 9.998366e-01 4.369515e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 610 - CA_Lyso_76 CA_Lyso_79 1 8.226298e-03 7.236083e-05 ; 0.454342 2.338005e-01 1.000000e+00 1.060596e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 588 611 - CA_Lyso_76 CB_Lyso_79 1 3.759471e-03 1.472834e-05 ; 0.397043 2.399052e-01 9.999284e-01 9.418117e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 588 612 - CA_Lyso_76 CG_Lyso_79 1 5.882746e-03 4.519821e-05 ; 0.444212 1.914163e-01 9.988491e-01 2.415376e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 588 613 - CA_Lyso_76 CD1_Lyso_79 1 5.528905e-03 3.332442e-05 ; 0.426600 2.293273e-01 9.041847e-01 1.046124e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 588 614 - CA_Lyso_76 CD2_Lyso_79 1 2.751339e-03 2.008950e-05 ; 0.440458 9.420178e-02 9.229477e-02 1.477886e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 588 615 - CA_Lyso_76 C_Lyso_79 1 1.665844e-02 2.217794e-04 ; 0.486834 3.128149e-01 5.894147e-01 2.499800e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 588 616 - CA_Lyso_76 O_Lyso_79 1 0.000000e+00 5.575137e-06 ; 0.364912 -5.575137e-06 1.459925e-04 1.403172e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 588 617 - CA_Lyso_76 N_Lyso_80 1 1.180182e-02 1.064147e-04 ; 0.456221 3.272171e-01 7.799171e-01 2.501025e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 618 - CA_Lyso_76 CA_Lyso_80 1 3.559272e-02 9.592717e-04 ; 0.547558 3.301572e-01 8.258039e-01 5.596750e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 588 619 - CA_Lyso_76 CB_Lyso_80 1 2.268518e-02 3.931523e-04 ; 0.508709 3.272379e-01 7.802321e-01 1.259400e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 588 620 - CA_Lyso_76 CG_Lyso_80 1 1.611220e-02 2.187074e-04 ; 0.488410 2.967468e-01 6.119212e-01 1.908370e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 588 621 - CA_Lyso_76 CD_Lyso_80 1 1.203834e-02 1.414726e-04 ; 0.476816 2.560950e-01 4.505503e-01 3.097530e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 588 622 - CA_Lyso_76 NE_Lyso_80 1 7.553035e-03 5.843544e-05 ; 0.444726 2.440657e-01 1.548219e-01 7.552150e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 623 - CA_Lyso_76 CZ_Lyso_80 1 9.357321e-03 7.687317e-05 ; 0.449197 2.847530e-01 3.415371e-01 1.283380e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 588 624 - CA_Lyso_76 NH1_Lyso_80 1 3.073822e-03 9.649406e-06 ; 0.382652 2.447918e-01 2.553271e-01 2.186877e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 625 - CA_Lyso_76 NH2_Lyso_80 1 3.073822e-03 9.649406e-06 ; 0.382652 2.447918e-01 2.553271e-01 2.186877e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 588 626 - CB_Lyso_76 CZ_Lyso_76 1 0.000000e+00 2.144433e-06 ; 0.336984 -2.144433e-06 9.999811e-01 9.998096e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 589 593 - CB_Lyso_76 NH1_Lyso_76 1 0.000000e+00 1.158323e-06 ; 0.320125 -1.158323e-06 7.923807e-01 5.022264e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 594 - CB_Lyso_76 NH2_Lyso_76 1 0.000000e+00 1.158323e-06 ; 0.320125 -1.158323e-06 7.923807e-01 5.022264e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 595 - CB_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.568616e-05 ; 0.397765 -1.568616e-05 9.999985e-01 9.999953e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 589 599 - CB_Lyso_76 C_Lyso_77 1 0.000000e+00 1.121230e-04 ; 0.468606 -1.121230e-04 1.139217e-02 4.759674e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 589 600 - CB_Lyso_76 N_Lyso_79 1 0.000000e+00 8.938237e-06 ; 0.379552 -8.938237e-06 2.775000e-07 3.576170e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 610 - CB_Lyso_76 CA_Lyso_79 1 7.939796e-03 1.815605e-04 ; 0.532765 8.680353e-02 6.255055e-02 1.156574e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 589 611 - CB_Lyso_76 CB_Lyso_79 1 9.153816e-03 1.158522e-04 ; 0.482744 1.808173e-01 3.057544e-01 9.085870e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 589 612 - CB_Lyso_76 CG_Lyso_79 1 8.052911e-03 1.524923e-04 ; 0.516277 1.063158e-01 1.728189e-01 2.186513e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 589 613 - CB_Lyso_76 CD1_Lyso_79 1 4.016386e-03 3.865529e-05 ; 0.461207 1.043282e-01 1.007457e-01 1.324867e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 589 614 - CB_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.210760e-05 ; 0.422232 -3.210760e-05 1.055062e-02 1.791252e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 589 615 - CB_Lyso_76 N_Lyso_80 1 0.000000e+00 6.174480e-06 ; 0.368030 -6.174480e-06 1.504000e-05 1.811825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 618 - CB_Lyso_76 CA_Lyso_80 1 0.000000e+00 3.792492e-05 ; 0.428131 -3.792492e-05 3.776825e-04 7.458500e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 589 619 - CB_Lyso_76 CB_Lyso_80 1 7.238381e-03 1.144729e-04 ; 0.501007 1.144248e-01 1.244551e-02 3.584375e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 589 620 - CB_Lyso_76 CG_Lyso_80 1 1.270702e-02 1.656778e-04 ; 0.485143 2.436482e-01 1.535702e-01 1.215947e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 589 621 - CB_Lyso_76 CD_Lyso_80 1 8.878449e-03 8.108977e-05 ; 0.457199 2.430234e-01 3.000447e-01 2.659792e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 589 622 - CB_Lyso_76 NE_Lyso_80 1 3.749013e-03 1.556131e-05 ; 0.400887 2.258020e-01 1.085413e-01 5.304650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 623 - CB_Lyso_76 CZ_Lyso_80 1 4.223485e-03 1.664445e-05 ; 0.397435 2.679246e-01 3.418744e-01 1.867400e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 589 624 - CB_Lyso_76 NH1_Lyso_80 1 1.815451e-03 3.377557e-06 ; 0.350700 2.439530e-01 2.890395e-01 2.516337e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 625 - CB_Lyso_76 NH2_Lyso_80 1 1.815451e-03 3.377557e-06 ; 0.350700 2.439530e-01 2.890395e-01 2.516337e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 589 626 - CG_Lyso_76 NH1_Lyso_76 1 0.000000e+00 6.433059e-06 ; 0.369290 -6.433059e-06 9.999873e-01 9.985577e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 594 - CG_Lyso_76 NH2_Lyso_76 1 0.000000e+00 6.433059e-06 ; 0.369290 -6.433059e-06 9.999873e-01 9.985577e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 595 - CG_Lyso_76 O_Lyso_76 1 0.000000e+00 3.507694e-06 ; 0.351090 -3.507694e-06 9.991630e-01 9.619574e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 590 597 - CG_Lyso_76 N_Lyso_77 1 0.000000e+00 1.026573e-05 ; 0.383957 -1.026573e-05 9.991191e-01 9.878513e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 598 - CG_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.836872e-05 ; 0.417898 -2.836872e-05 5.053423e-01 5.162346e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 590 599 - CG_Lyso_76 C_Lyso_77 1 0.000000e+00 1.080672e-05 ; 0.385604 -1.080672e-05 7.710000e-06 1.741530e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 590 600 - CG_Lyso_76 CA_Lyso_79 1 0.000000e+00 3.523318e-04 ; 0.515521 -3.523318e-04 8.845767e-03 6.446155e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 590 611 - CG_Lyso_76 CB_Lyso_79 1 7.745189e-03 9.730049e-05 ; 0.482148 1.541306e-01 1.244638e-01 6.214502e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 590 612 - CG_Lyso_76 CG_Lyso_79 1 5.117087e-03 8.694291e-05 ; 0.507032 7.529244e-02 9.865445e-02 2.281762e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 590 613 - CG_Lyso_76 CD1_Lyso_79 1 2.669550e-03 1.658266e-05 ; 0.428749 1.074390e-01 1.168573e-01 1.446542e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 590 614 - CG_Lyso_76 CD2_Lyso_79 1 0.000000e+00 9.860628e-06 ; 0.382671 -9.860628e-06 1.619422e-02 1.555957e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 590 615 - CG_Lyso_76 C_Lyso_79 1 0.000000e+00 9.705476e-06 ; 0.382165 -9.705476e-06 3.984000e-05 1.270765e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 590 616 - CG_Lyso_76 N_Lyso_80 1 0.000000e+00 4.625887e-06 ; 0.359280 -4.625887e-06 2.436800e-04 2.501025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 618 - CG_Lyso_76 CA_Lyso_80 1 1.333318e-02 2.992218e-04 ; 0.531100 1.485300e-01 2.415635e-02 1.259325e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 590 619 - CG_Lyso_76 CB_Lyso_80 1 1.254445e-02 1.530628e-04 ; 0.479810 2.570238e-01 1.991886e-01 8.396000e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 590 620 - CG_Lyso_76 CG_Lyso_80 1 6.451740e-03 3.862909e-05 ; 0.426128 2.693886e-01 2.719915e-01 1.443985e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 590 621 - CG_Lyso_76 CD_Lyso_80 1 2.920486e-03 8.266674e-06 ; 0.376108 2.579404e-01 3.315921e-01 2.199335e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 590 622 - CG_Lyso_76 NE_Lyso_80 1 1.621729e-03 2.488401e-06 ; 0.339618 2.642264e-01 2.291344e-01 1.268988e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 623 - CG_Lyso_76 CZ_Lyso_80 1 1.943825e-03 3.660602e-06 ; 0.351411 2.580488e-01 3.515727e-01 2.326952e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 590 624 - CG_Lyso_76 NH1_Lyso_80 1 1.575039e-03 2.561879e-06 ; 0.342935 2.420828e-01 3.230853e-01 2.916905e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 625 - CG_Lyso_76 NH2_Lyso_80 1 1.575039e-03 2.561879e-06 ; 0.342935 2.420828e-01 3.230853e-01 2.916905e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 590 626 - CG_Lyso_76 OE1_Lyso_108 1 0.000000e+00 3.486391e-06 ; 0.350912 -3.486391e-06 7.325000e-07 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 590 841 - CG_Lyso_76 OE2_Lyso_108 1 0.000000e+00 3.486391e-06 ; 0.350912 -3.486391e-06 7.325000e-07 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 590 842 - CD_Lyso_76 C_Lyso_76 1 0.000000e+00 4.376674e-06 ; 0.357626 -4.376674e-06 9.977923e-01 9.954263e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 591 596 - CD_Lyso_76 O_Lyso_76 1 0.000000e+00 8.779997e-07 ; 0.312818 -8.779997e-07 2.479990e-01 2.938632e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 591 597 - CD_Lyso_76 N_Lyso_77 1 0.000000e+00 1.608399e-05 ; 0.398596 -1.608399e-05 1.740790e-01 3.242711e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 591 598 - CD_Lyso_76 CA_Lyso_77 1 0.000000e+00 3.171523e-05 ; 0.421799 -3.171523e-05 1.883664e-02 1.178119e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 591 599 - CD_Lyso_76 C_Lyso_77 1 0.000000e+00 8.340243e-06 ; 0.377368 -8.340243e-06 7.357500e-06 2.183246e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 591 600 - CD_Lyso_76 N_Lyso_79 1 0.000000e+00 6.027379e-06 ; 0.367291 -6.027379e-06 1.959500e-05 5.484425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 591 610 - CD_Lyso_76 CA_Lyso_79 1 0.000000e+00 3.613076e-04 ; 0.516602 -3.613076e-04 1.865512e-02 5.130865e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 591 611 - CD_Lyso_76 CB_Lyso_79 1 2.221801e-03 1.275041e-05 ; 0.423126 9.678906e-02 3.190496e-02 4.858167e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 591 612 - CD_Lyso_76 CG_Lyso_79 1 0.000000e+00 3.553543e-05 ; 0.425816 -3.553543e-05 2.064466e-02 2.056596e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 591 613 - CD_Lyso_76 CD1_Lyso_79 1 0.000000e+00 1.950289e-05 ; 0.405050 -1.950289e-05 2.196612e-02 1.845870e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 591 614 - CD_Lyso_76 CD2_Lyso_79 1 0.000000e+00 7.564858e-06 ; 0.374312 -7.564858e-06 2.133460e-03 1.831067e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 591 615 - CD_Lyso_76 O_Lyso_79 1 0.000000e+00 3.085054e-06 ; 0.347354 -3.085054e-06 4.030250e-05 7.503225e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 591 617 - CD_Lyso_76 CA_Lyso_80 1 8.343217e-03 1.337450e-04 ; 0.502139 1.301157e-01 1.688583e-02 1.164502e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 591 619 - CD_Lyso_76 CB_Lyso_80 1 4.342758e-03 3.120879e-05 ; 0.439291 1.510756e-01 2.538219e-02 1.277605e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 591 620 - CD_Lyso_76 CG_Lyso_80 1 4.151634e-03 2.483066e-05 ; 0.426051 1.735362e-01 8.200253e-02 2.807440e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 591 621 - CD_Lyso_76 CD_Lyso_80 1 4.261899e-03 2.154641e-05 ; 0.414281 2.107519e-01 2.328112e-01 3.865447e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 591 622 - CD_Lyso_76 NE_Lyso_80 1 1.956018e-03 4.477328e-06 ; 0.363029 2.136321e-01 1.532592e-01 2.406015e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 591 623 - CD_Lyso_76 CZ_Lyso_80 1 1.732342e-03 3.036503e-06 ; 0.347235 2.470776e-01 2.678934e-01 2.194757e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 591 624 - CD_Lyso_76 NH1_Lyso_80 1 1.215144e-03 1.645991e-06 ; 0.332634 2.242685e-01 2.920591e-01 3.728365e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 591 625 - CD_Lyso_76 NH2_Lyso_80 1 1.215144e-03 1.645991e-06 ; 0.332634 2.242685e-01 2.920591e-01 3.728365e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 591 626 - NE_Lyso_76 C_Lyso_76 1 0.000000e+00 1.291507e-06 ; 0.323041 -1.291507e-06 5.563851e-02 9.549483e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 592 596 - NE_Lyso_76 O_Lyso_76 1 0.000000e+00 1.439526e-07 ; 0.269062 -1.439526e-07 1.632153e-02 2.410402e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 592 597 - NE_Lyso_76 N_Lyso_77 1 0.000000e+00 4.075320e-07 ; 0.293436 -4.075320e-07 2.000297e-03 1.999722e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 592 598 - NE_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.456259e-06 ; 0.326290 -1.456259e-06 7.768825e-04 7.183550e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 592 599 - NE_Lyso_76 CB_Lyso_79 1 2.088029e-03 9.114977e-06 ; 0.404268 1.195797e-01 1.434396e-02 1.402220e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 592 612 - NE_Lyso_76 CG_Lyso_79 1 0.000000e+00 1.225986e-05 ; 0.389679 -1.225986e-05 6.851427e-03 5.785315e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 592 613 - NE_Lyso_76 CD1_Lyso_79 1 0.000000e+00 2.093024e-06 ; 0.336303 -2.093024e-06 1.223793e-02 7.564812e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 592 614 - NE_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.540954e-06 ; 0.351366 -3.540954e-06 7.539100e-04 5.160587e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 592 615 - NE_Lyso_76 C_Lyso_79 1 0.000000e+00 2.164429e-06 ; 0.337245 -2.164429e-06 7.572250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 592 616 - NE_Lyso_76 N_Lyso_80 1 0.000000e+00 1.054953e-06 ; 0.317641 -1.054953e-06 3.462100e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 592 618 - NE_Lyso_76 CB_Lyso_80 1 1.050510e-03 3.427704e-06 ; 0.385124 8.048912e-02 6.433167e-03 8.319525e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 592 620 - NE_Lyso_76 CG_Lyso_80 1 8.748848e-04 1.548292e-06 ; 0.347790 1.235916e-01 1.487394e-02 1.305582e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 592 621 - NE_Lyso_76 CD_Lyso_80 1 1.259542e-03 2.256952e-06 ; 0.348512 1.757287e-01 4.210942e-02 1.381485e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 592 622 - NE_Lyso_76 NE_Lyso_80 1 7.487371e-04 9.272793e-07 ; 0.327703 1.511430e-01 2.541550e-02 7.527025e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 592 623 - NE_Lyso_76 CZ_Lyso_80 1 1.329558e-03 2.039480e-06 ; 0.339601 2.166882e-01 9.091357e-02 8.915925e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 592 624 - NE_Lyso_76 NH1_Lyso_80 1 8.944821e-04 9.669773e-07 ; 0.320362 2.068555e-01 1.001007e-01 1.792825e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 592 625 - NE_Lyso_76 NH2_Lyso_80 1 8.944821e-04 9.669773e-07 ; 0.320362 2.068555e-01 1.001007e-01 1.792825e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 592 626 - CZ_Lyso_76 C_Lyso_76 1 0.000000e+00 1.222192e-06 ; 0.321560 -1.222192e-06 1.355148e-02 8.695762e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 593 596 - CZ_Lyso_76 O_Lyso_76 1 0.000000e+00 1.075606e-07 ; 0.262606 -1.075606e-07 1.158221e-02 5.415505e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 593 597 - CZ_Lyso_76 N_Lyso_77 1 0.000000e+00 1.086306e-06 ; 0.318417 -1.086306e-06 4.001850e-04 6.113467e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 593 598 - CZ_Lyso_76 CA_Lyso_77 1 0.000000e+00 8.808091e-06 ; 0.379088 -8.808091e-06 3.557700e-04 4.706962e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 593 599 - CZ_Lyso_76 CA_Lyso_79 1 2.983403e-03 2.609531e-05 ; 0.453916 8.527103e-02 1.166665e-02 2.222442e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 593 611 - CZ_Lyso_76 CB_Lyso_79 1 1.154735e-03 2.799389e-06 ; 0.366519 1.190806e-01 2.433777e-02 2.402382e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 593 612 - CZ_Lyso_76 CG_Lyso_79 1 0.000000e+00 8.257080e-06 ; 0.377053 -8.257080e-06 2.271072e-02 1.276249e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 593 613 - CZ_Lyso_76 CD1_Lyso_79 1 0.000000e+00 3.489291e-06 ; 0.350936 -3.489291e-06 2.477159e-02 1.357655e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 593 614 - CZ_Lyso_76 CD2_Lyso_79 1 0.000000e+00 2.606523e-06 ; 0.342509 -2.606523e-06 8.912725e-04 1.084057e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 593 615 - CZ_Lyso_76 O_Lyso_79 1 0.000000e+00 9.751913e-07 ; 0.315566 -9.751913e-07 4.110975e-04 4.668700e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 593 617 - CZ_Lyso_76 CA_Lyso_80 1 2.262337e-03 1.300092e-05 ; 0.423223 9.841933e-02 9.116872e-03 7.191975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 593 619 - CZ_Lyso_76 CB_Lyso_80 1 1.077609e-03 2.563463e-06 ; 0.365366 1.132493e-01 1.216424e-02 1.252918e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 593 620 - CZ_Lyso_76 CG_Lyso_80 1 8.740772e-04 1.638311e-06 ; 0.351135 1.165851e-01 2.126565e-02 2.203508e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 593 621 - CZ_Lyso_76 CD_Lyso_80 1 7.753590e-04 1.248573e-06 ; 0.342362 1.203738e-01 3.472906e-02 3.342980e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 593 622 - CZ_Lyso_76 NE_Lyso_80 1 8.359777e-04 1.356287e-06 ; 0.342788 1.288184e-01 2.464868e-02 2.013352e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 593 623 - CZ_Lyso_76 CZ_Lyso_80 1 9.285061e-04 1.631402e-06 ; 0.347373 1.321139e-01 4.438400e-02 3.400335e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 593 624 - CZ_Lyso_76 NH1_Lyso_80 1 6.054303e-04 6.772749e-07 ; 0.322194 1.353017e-01 5.032500e-02 3.623745e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 593 625 - CZ_Lyso_76 NH2_Lyso_80 1 6.054303e-04 6.772749e-07 ; 0.322194 1.353017e-01 5.032500e-02 3.623745e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 593 626 - NH1_Lyso_76 O_Lyso_76 1 0.000000e+00 3.268746e-07 ; 0.288092 -3.268746e-07 6.680512e-03 2.757167e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 594 597 - NH1_Lyso_76 N_Lyso_77 1 0.000000e+00 1.277978e-06 ; 0.322758 -1.277978e-06 2.240025e-04 4.690460e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 594 598 - NH1_Lyso_76 CA_Lyso_77 1 0.000000e+00 5.163808e-06 ; 0.362589 -5.163808e-06 2.633950e-04 3.825057e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 594 599 - NH1_Lyso_76 N_Lyso_79 1 0.000000e+00 1.516556e-06 ; 0.327395 -1.516556e-06 1.059500e-05 6.565275e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 594 610 - NH1_Lyso_76 CA_Lyso_79 1 0.000000e+00 2.835193e-05 ; 0.417877 -2.835193e-05 1.140004e-02 3.236808e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 594 611 - NH1_Lyso_76 CB_Lyso_79 1 4.042418e-04 4.605429e-07 ; 0.323175 8.870586e-02 1.969084e-02 3.508660e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 594 612 - NH1_Lyso_76 CG_Lyso_79 1 0.000000e+00 8.778035e-06 ; 0.378980 -8.778035e-06 1.954959e-02 1.404586e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 594 613 - NH1_Lyso_76 CD1_Lyso_79 1 0.000000e+00 4.671334e-06 ; 0.359573 -4.671334e-06 2.187437e-02 1.383875e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 594 614 - NH1_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.760156e-06 ; 0.353129 -3.760156e-06 1.239460e-03 1.153021e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 594 615 - NH1_Lyso_76 C_Lyso_79 1 3.294430e-04 3.703566e-07 ; 0.322458 7.326227e-02 5.589770e-03 3.284200e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 594 616 - NH1_Lyso_76 CA_Lyso_80 1 1.168920e-03 3.805758e-06 ; 0.384984 8.975697e-02 9.283382e-03 1.620715e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 594 619 - NH1_Lyso_76 CB_Lyso_80 1 5.902078e-04 9.943207e-07 ; 0.344948 8.758373e-02 9.799413e-03 1.784652e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 594 620 - NH1_Lyso_76 CG_Lyso_80 1 6.063979e-04 9.006718e-07 ; 0.337781 1.020678e-01 1.468643e-02 2.018140e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 594 621 - NH1_Lyso_76 CD_Lyso_80 1 5.425384e-04 7.387377e-07 ; 0.332923 9.961178e-02 2.727363e-02 3.931147e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 594 622 - NH1_Lyso_76 NE_Lyso_80 1 4.844736e-04 5.898257e-07 ; 0.326770 9.948475e-02 1.461153e-02 2.111275e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 594 623 - NH1_Lyso_76 CZ_Lyso_80 1 5.392812e-04 6.711082e-07 ; 0.327967 1.083373e-01 3.253280e-02 3.957405e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 594 624 - NH1_Lyso_76 NH1_Lyso_80 1 3.782907e-04 3.059705e-07 ; 0.305241 1.169262e-01 3.660962e-02 3.768347e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 594 625 - NH1_Lyso_76 NH2_Lyso_80 1 3.782907e-04 3.059705e-07 ; 0.305241 1.169262e-01 3.660962e-02 3.768347e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 594 626 - NH1_Lyso_76 OE1_Lyso_108 1 0.000000e+00 6.255393e-07 ; 0.304103 -6.255393e-07 2.381500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 594 841 - NH1_Lyso_76 OE2_Lyso_108 1 0.000000e+00 6.255393e-07 ; 0.304103 -6.255393e-07 2.381500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 594 842 - NH2_Lyso_76 O_Lyso_76 1 0.000000e+00 3.268746e-07 ; 0.288092 -3.268746e-07 6.680512e-03 2.757167e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 595 597 - NH2_Lyso_76 N_Lyso_77 1 0.000000e+00 1.277978e-06 ; 0.322758 -1.277978e-06 2.240025e-04 4.690460e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 595 598 - NH2_Lyso_76 CA_Lyso_77 1 0.000000e+00 5.163808e-06 ; 0.362589 -5.163808e-06 2.633950e-04 3.825057e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 595 599 - NH2_Lyso_76 N_Lyso_79 1 0.000000e+00 1.516556e-06 ; 0.327395 -1.516556e-06 1.059500e-05 6.565275e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 595 610 - NH2_Lyso_76 CA_Lyso_79 1 0.000000e+00 2.835193e-05 ; 0.417877 -2.835193e-05 1.140004e-02 3.236808e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 595 611 - NH2_Lyso_76 CB_Lyso_79 1 4.042418e-04 4.605429e-07 ; 0.323175 8.870586e-02 1.969084e-02 3.508660e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 595 612 - NH2_Lyso_76 CG_Lyso_79 1 0.000000e+00 8.778035e-06 ; 0.378980 -8.778035e-06 1.954959e-02 1.404586e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 595 613 - NH2_Lyso_76 CD1_Lyso_79 1 0.000000e+00 4.671334e-06 ; 0.359573 -4.671334e-06 2.187437e-02 1.383875e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 595 614 - NH2_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.760156e-06 ; 0.353129 -3.760156e-06 1.239460e-03 1.153021e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 595 615 - NH2_Lyso_76 C_Lyso_79 1 3.294430e-04 3.703566e-07 ; 0.322458 7.326227e-02 5.589770e-03 3.284200e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 595 616 - NH2_Lyso_76 CA_Lyso_80 1 1.168920e-03 3.805758e-06 ; 0.384984 8.975697e-02 9.283382e-03 1.620715e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 595 619 - NH2_Lyso_76 CB_Lyso_80 1 5.902078e-04 9.943207e-07 ; 0.344948 8.758373e-02 9.799413e-03 1.784652e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 595 620 - NH2_Lyso_76 CG_Lyso_80 1 6.063979e-04 9.006718e-07 ; 0.337781 1.020678e-01 1.468643e-02 2.018140e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 595 621 - NH2_Lyso_76 CD_Lyso_80 1 5.425384e-04 7.387377e-07 ; 0.332923 9.961178e-02 2.727363e-02 3.931147e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 595 622 - NH2_Lyso_76 NE_Lyso_80 1 4.844736e-04 5.898257e-07 ; 0.326770 9.948475e-02 1.461153e-02 2.111275e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 595 623 - NH2_Lyso_76 CZ_Lyso_80 1 5.392812e-04 6.711082e-07 ; 0.327967 1.083373e-01 3.253280e-02 3.957405e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 595 624 - NH2_Lyso_76 NH1_Lyso_80 1 3.782907e-04 3.059705e-07 ; 0.305241 1.169262e-01 3.660962e-02 3.768347e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 595 625 - NH2_Lyso_76 NH2_Lyso_80 1 3.782907e-04 3.059705e-07 ; 0.305241 1.169262e-01 3.660962e-02 3.768347e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 595 626 - NH2_Lyso_76 OE1_Lyso_108 1 0.000000e+00 6.255393e-07 ; 0.304103 -6.255393e-07 2.381500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 595 841 - NH2_Lyso_76 OE2_Lyso_108 1 0.000000e+00 6.255393e-07 ; 0.304103 -6.255393e-07 2.381500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 595 842 - C_Lyso_76 O_Lyso_77 1 0.000000e+00 7.020465e-06 ; 0.371989 -7.020465e-06 9.998604e-01 8.839195e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 596 601 - C_Lyso_76 N_Lyso_78 1 0.000000e+00 2.086109e-06 ; 0.336211 -2.086109e-06 1.000000e+00 9.300900e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 602 - C_Lyso_76 CA_Lyso_78 1 0.000000e+00 5.978663e-06 ; 0.367043 -5.978663e-06 1.000000e+00 6.295367e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 596 603 - C_Lyso_76 CB_Lyso_78 1 3.445761e-03 4.086814e-05 ; 0.477548 7.263157e-02 9.218352e-01 2.245319e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 596 604 - C_Lyso_76 CG1_Lyso_78 1 0.000000e+00 8.903820e-06 ; 0.379430 -8.903820e-06 4.979000e-05 1.488753e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 605 - C_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.494242e-06 ; 0.358417 -4.494242e-06 2.550700e-04 4.683472e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 596 606 - C_Lyso_76 C_Lyso_78 1 3.068458e-03 1.473270e-05 ; 0.410734 1.597711e-01 9.433601e-01 4.220922e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 596 608 - C_Lyso_76 N_Lyso_79 1 1.769880e-03 3.023910e-06 ; 0.345757 2.589755e-01 9.994362e-01 6.496832e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 610 - C_Lyso_76 CA_Lyso_79 1 4.618995e-03 2.099958e-05 ; 0.407015 2.539945e-01 9.998714e-01 7.160687e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 596 611 - C_Lyso_76 CB_Lyso_79 1 3.827967e-03 1.398133e-05 ; 0.392431 2.620160e-01 9.939069e-01 6.089970e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 612 - C_Lyso_76 CG_Lyso_79 1 8.122127e-03 8.163019e-05 ; 0.464548 2.020360e-01 8.034064e-01 1.580291e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 596 613 - C_Lyso_76 CD1_Lyso_79 1 4.479693e-03 3.534551e-05 ; 0.446184 1.419392e-01 6.148951e-02 3.891540e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 596 614 - C_Lyso_76 CD2_Lyso_79 1 0.000000e+00 9.037586e-07 ; 0.313572 -9.037586e-07 4.909737e-03 9.241630e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 596 615 - C_Lyso_76 C_Lyso_79 1 7.302641e-03 4.103438e-05 ; 0.421643 3.249018e-01 7.455815e-01 2.740050e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 596 616 - C_Lyso_76 O_Lyso_79 1 0.000000e+00 1.273680e-06 ; 0.322667 -1.273680e-06 5.843750e-05 2.078980e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 596 617 - C_Lyso_76 N_Lyso_80 1 3.290417e-03 7.984541e-06 ; 0.366578 3.389939e-01 9.806256e-01 1.680450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 618 - C_Lyso_76 CA_Lyso_80 1 1.096926e-02 8.879308e-05 ; 0.448092 3.387783e-01 9.765235e-01 5.020975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 596 619 - C_Lyso_76 CB_Lyso_80 1 5.724880e-03 2.422713e-05 ; 0.402182 3.381978e-01 9.655628e-01 3.522850e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 620 - C_Lyso_76 CG_Lyso_80 1 4.472644e-03 1.566807e-05 ; 0.389710 3.191929e-01 6.672417e-01 1.130092e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 621 - C_Lyso_76 CD_Lyso_80 1 4.184885e-03 1.403074e-05 ; 0.386871 3.120517e-01 5.807326e-01 1.112270e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 622 - C_Lyso_76 NE_Lyso_80 1 2.738502e-03 6.820117e-06 ; 0.368168 2.748998e-01 2.819859e-01 3.950000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 623 - C_Lyso_76 CZ_Lyso_80 1 2.818135e-03 6.622324e-06 ; 0.364621 2.998149e-01 4.577583e-01 5.232025e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 596 624 - C_Lyso_76 NH1_Lyso_80 1 1.561202e-03 2.173565e-06 ; 0.334158 2.803404e-01 3.134536e-01 5.889025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 625 - C_Lyso_76 NH2_Lyso_80 1 1.561202e-03 2.173565e-06 ; 0.334158 2.803404e-01 3.134536e-01 5.889025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 596 626 - C_Lyso_76 CB_Lyso_108 1 0.000000e+00 1.217842e-05 ; 0.389463 -1.217842e-05 3.015000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 838 - C_Lyso_76 CG_Lyso_108 1 0.000000e+00 1.114463e-05 ; 0.386594 -1.114463e-05 8.870000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 596 839 - C_Lyso_76 CD_Lyso_108 1 0.000000e+00 3.428562e-06 ; 0.350423 -3.428562e-06 1.627750e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 596 840 - C_Lyso_76 OE1_Lyso_108 1 0.000000e+00 9.312085e-07 ; 0.314355 -9.312085e-07 1.013225e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 596 841 - C_Lyso_76 OE2_Lyso_108 1 0.000000e+00 9.312085e-07 ; 0.314355 -9.312085e-07 1.013225e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 596 842 - O_Lyso_76 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 597 - O_Lyso_76 C_Lyso_77 1 0.000000e+00 3.584211e-07 ; 0.290313 -3.584211e-07 1.000000e+00 9.975251e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 597 600 - O_Lyso_76 O_Lyso_77 1 0.000000e+00 3.292660e-06 ; 0.349244 -3.292660e-06 1.000000e+00 9.627126e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 597 601 - O_Lyso_76 N_Lyso_78 1 0.000000e+00 2.472463e-06 ; 0.341005 -2.472463e-06 9.938628e-01 4.468729e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 602 - O_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.045590e-06 ; 0.355289 -4.045590e-06 9.749063e-01 2.528386e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 597 603 - O_Lyso_76 CB_Lyso_78 1 0.000000e+00 4.109133e-05 ; 0.431002 -4.109133e-05 2.094356e-02 8.362568e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 597 604 - O_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.420443e-06 ; 0.357922 -4.420443e-06 1.725000e-07 2.527483e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 597 606 - O_Lyso_76 C_Lyso_78 1 1.680754e-03 3.963048e-06 ; 0.364827 1.782046e-01 7.700206e-01 2.407470e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 597 608 - O_Lyso_76 O_Lyso_78 1 0.000000e+00 4.967242e-05 ; 0.437868 -4.967242e-05 2.834803e-01 1.291953e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 597 609 - O_Lyso_76 N_Lyso_79 1 6.416844e-04 4.087316e-07 ; 0.293328 2.518516e-01 9.860395e-01 7.362107e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 610 - O_Lyso_76 CA_Lyso_79 1 1.287277e-03 1.829032e-06 ; 0.335293 2.264972e-01 9.983854e-01 1.220462e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 597 611 - O_Lyso_76 CB_Lyso_79 1 1.194492e-03 1.557992e-06 ; 0.330545 2.289503e-01 9.838729e-01 1.146697e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 597 612 - O_Lyso_76 CG_Lyso_79 1 3.974017e-03 2.366624e-05 ; 0.425745 1.668285e-01 5.947418e-01 2.319841e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 597 613 - O_Lyso_76 CD1_Lyso_79 1 0.000000e+00 1.046080e-05 ; 0.384560 -1.046080e-05 8.256760e-03 8.731797e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 597 614 - O_Lyso_76 CD2_Lyso_79 1 0.000000e+00 8.812264e-07 ; 0.312913 -8.812264e-07 2.415987e-03 1.638412e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 597 615 - O_Lyso_76 C_Lyso_79 1 1.482685e-03 1.836033e-06 ; 0.327697 2.993349e-01 9.831456e-01 2.915602e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 597 616 - O_Lyso_76 O_Lyso_79 1 3.734045e-03 1.830830e-05 ; 0.412172 1.903931e-01 6.652089e-01 1.640909e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 597 617 - O_Lyso_76 N_Lyso_80 1 4.131969e-04 1.255732e-07 ; 0.259293 3.399047e-01 9.981493e-01 2.989525e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 618 - O_Lyso_76 CA_Lyso_80 1 2.078543e-03 3.244603e-06 ; 0.340591 3.328866e-01 9.990049e-01 1.542882e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 597 619 - O_Lyso_76 CB_Lyso_80 1 9.421383e-04 6.527694e-07 ; 0.297468 3.399457e-01 9.989449e-01 1.127840e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 597 620 - O_Lyso_76 CG_Lyso_80 1 8.709696e-04 6.403910e-07 ; 0.300428 2.961425e-01 8.824230e-01 2.784495e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 597 621 - O_Lyso_76 CD_Lyso_80 1 1.240705e-03 1.265239e-06 ; 0.317262 3.041614e-01 7.121492e-01 1.922742e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 597 622 - O_Lyso_76 NE_Lyso_80 1 5.386461e-04 2.560974e-07 ; 0.279372 2.832317e-01 3.315814e-01 6.146900e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 623 - O_Lyso_76 CZ_Lyso_80 1 1.356149e-03 1.591707e-06 ; 0.324782 2.888631e-01 3.699537e-01 7.394050e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 597 624 - O_Lyso_76 NH1_Lyso_80 1 5.878499e-04 3.339159e-07 ; 0.287781 2.587235e-01 2.058817e-01 1.078697e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 625 - O_Lyso_76 NH2_Lyso_80 1 5.878499e-04 3.339159e-07 ; 0.287781 2.587235e-01 2.058817e-01 1.078697e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 626 - O_Lyso_76 O_Lyso_80 1 0.000000e+00 4.469671e-06 ; 0.358253 -4.469671e-06 9.014250e-05 2.299077e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 597 628 - O_Lyso_76 N_Lyso_81 1 0.000000e+00 7.593465e-07 ; 0.309056 -7.593465e-07 2.864750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 597 629 - O_Lyso_76 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 633 - O_Lyso_76 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 636 - O_Lyso_76 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 641 - O_Lyso_76 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 650 - O_Lyso_76 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 658 - O_Lyso_76 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 667 - O_Lyso_76 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 674 - O_Lyso_76 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 681 - O_Lyso_76 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 693 - O_Lyso_76 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 698 - O_Lyso_76 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 699 - O_Lyso_76 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 701 - O_Lyso_76 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 707 - O_Lyso_76 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 715 - O_Lyso_76 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 720 - O_Lyso_76 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 721 - O_Lyso_76 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 723 - O_Lyso_76 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 728 - O_Lyso_76 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 735 - O_Lyso_76 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 746 - O_Lyso_76 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 757 - O_Lyso_76 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 762 - O_Lyso_76 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 767 - O_Lyso_76 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 772 - O_Lyso_76 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 780 - O_Lyso_76 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 785 - O_Lyso_76 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 788 - O_Lyso_76 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 796 - O_Lyso_76 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 803 - O_Lyso_76 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 814 - O_Lyso_76 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 820 - O_Lyso_76 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 823 - O_Lyso_76 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 831 - O_Lyso_76 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 835 - O_Lyso_76 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 841 - O_Lyso_76 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 842 - O_Lyso_76 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 844 - O_Lyso_76 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 851 - O_Lyso_76 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 855 - O_Lyso_76 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 862 - O_Lyso_76 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 867 - O_Lyso_76 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 871 - O_Lyso_76 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 882 - O_Lyso_76 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 889 - O_Lyso_76 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 894 - O_Lyso_76 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 897 - O_Lyso_76 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 903 - O_Lyso_76 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 911 - O_Lyso_76 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 922 - O_Lyso_76 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 930 - O_Lyso_76 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 938 - O_Lyso_76 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 944 - O_Lyso_76 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 947 - O_Lyso_76 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 953 - O_Lyso_76 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 956 - O_Lyso_76 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 965 - O_Lyso_76 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 976 - O_Lyso_76 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 990 - O_Lyso_76 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 995 - O_Lyso_76 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 996 - O_Lyso_76 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 998 - O_Lyso_76 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1004 - O_Lyso_76 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1005 - O_Lyso_76 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1007 - O_Lyso_76 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1012 - O_Lyso_76 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1017 - O_Lyso_76 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1024 - O_Lyso_76 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1029 - O_Lyso_76 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1032 - O_Lyso_76 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1040 - O_Lyso_76 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1045 - O_Lyso_76 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1054 - O_Lyso_76 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1060 - O_Lyso_76 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1071 - O_Lyso_76 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1085 - O_Lyso_76 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1097 - O_Lyso_76 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1102 - O_Lyso_76 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1105 - O_Lyso_76 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1111 - O_Lyso_76 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1114 - O_Lyso_76 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1121 - O_Lyso_76 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1128 - O_Lyso_76 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1133 - O_Lyso_76 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1136 - O_Lyso_76 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1147 - O_Lyso_76 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1152 - O_Lyso_76 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1161 - O_Lyso_76 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1172 - O_Lyso_76 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1179 - O_Lyso_76 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1187 - O_Lyso_76 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1194 - O_Lyso_76 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1201 - O_Lyso_76 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1206 - O_Lyso_76 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1217 - O_Lyso_76 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1224 - O_Lyso_76 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1228 - O_Lyso_76 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1235 - O_Lyso_76 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1249 - O_Lyso_76 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1254 - O_Lyso_76 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1255 - O_Lyso_76 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1257 - O_Lyso_76 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1262 - O_Lyso_76 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 597 1274 - O_Lyso_76 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1283 - O_Lyso_76 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 597 1284 - N_Lyso_77 CA_Lyso_78 1 0.000000e+00 5.089165e-06 ; 0.362149 -5.089165e-06 1.000000e+00 9.998669e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 598 603 - N_Lyso_77 CB_Lyso_78 1 0.000000e+00 1.239791e-05 ; 0.390043 -1.239791e-05 9.899645e-01 3.162036e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 598 604 - N_Lyso_77 CG1_Lyso_78 1 0.000000e+00 3.438668e-06 ; 0.350509 -3.438668e-06 1.130150e-03 2.020803e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 605 - N_Lyso_77 CG2_Lyso_78 1 0.000000e+00 2.614303e-06 ; 0.342594 -2.614303e-06 2.420700e-04 5.804170e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 598 606 - N_Lyso_77 CD_Lyso_78 1 0.000000e+00 3.989271e-06 ; 0.354874 -3.989271e-06 1.857500e-06 1.131973e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 598 607 - N_Lyso_77 C_Lyso_78 1 2.293886e-03 1.117915e-05 ; 0.411756 1.176725e-01 4.821804e-01 4.891731e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 598 608 - N_Lyso_77 N_Lyso_79 1 2.965544e-03 9.169155e-06 ; 0.381684 2.397836e-01 7.645236e-01 7.217935e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 598 610 - N_Lyso_77 CA_Lyso_79 1 1.122641e-02 1.145224e-04 ; 0.465702 2.751259e-01 6.534108e-01 3.102715e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 598 611 - N_Lyso_77 CB_Lyso_79 1 5.145037e-03 3.961214e-05 ; 0.444365 1.670662e-01 3.463940e-02 1.243127e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 612 - N_Lyso_77 CG_Lyso_79 1 0.000000e+00 4.356181e-06 ; 0.357486 -4.356181e-06 3.822300e-04 7.714082e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 598 613 - N_Lyso_77 C_Lyso_79 1 0.000000e+00 2.443524e-06 ; 0.340671 -2.443524e-06 2.227750e-05 1.512800e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 598 616 - N_Lyso_77 N_Lyso_80 1 2.706802e-03 1.043304e-05 ; 0.395967 1.755667e-01 4.086554e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 598 618 - N_Lyso_77 CA_Lyso_80 1 1.115232e-02 1.246705e-04 ; 0.472861 2.494060e-01 1.717639e-01 3.774075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 598 619 - N_Lyso_77 CB_Lyso_80 1 6.563805e-03 3.943930e-05 ; 0.426379 2.731003e-01 4.444978e-01 2.195490e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 620 - N_Lyso_77 CG_Lyso_80 1 4.890296e-03 2.135266e-05 ; 0.404284 2.800003e-01 3.781080e-01 1.633080e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 621 - N_Lyso_77 CD_Lyso_80 1 4.385063e-03 1.741272e-05 ; 0.397938 2.760738e-01 2.884972e-01 1.319820e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 622 - N_Lyso_77 NE_Lyso_80 1 1.980443e-03 3.923040e-06 ; 0.354386 2.499435e-01 1.735685e-01 2.899225e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 598 623 - N_Lyso_77 CZ_Lyso_80 1 2.042398e-03 3.557608e-06 ; 0.346872 2.931316e-01 4.019712e-01 3.291175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 598 624 - N_Lyso_77 NH1_Lyso_80 1 1.340987e-03 1.599835e-06 ; 0.325668 2.810048e-01 3.175298e-01 9.254850e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 598 625 - N_Lyso_77 NH2_Lyso_80 1 1.340987e-03 1.599835e-06 ; 0.325668 2.810048e-01 3.175298e-01 9.254850e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 598 626 - N_Lyso_77 CG1_Lyso_103 1 0.000000e+00 2.826583e-06 ; 0.344830 -2.826583e-06 1.099310e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 598 800 - N_Lyso_77 CG_Lyso_108 1 5.157072e-03 3.465544e-05 ; 0.434405 1.918558e-01 5.609434e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 598 839 - N_Lyso_77 CD_Lyso_108 1 3.293349e-03 1.292152e-05 ; 0.397142 2.098465e-01 7.958865e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 598 840 - N_Lyso_77 OE1_Lyso_108 1 1.704183e-03 3.390082e-06 ; 0.354636 2.141718e-01 8.657212e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 598 841 - N_Lyso_77 OE2_Lyso_108 1 1.704183e-03 3.390082e-06 ; 0.354636 2.141718e-01 8.657212e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 598 842 - CA_Lyso_77 CB_Lyso_78 1 0.000000e+00 4.460728e-05 ; 0.433961 -4.460728e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 604 - CA_Lyso_77 CG1_Lyso_78 1 0.000000e+00 5.130982e-05 ; 0.439053 -5.130982e-05 9.667083e-01 8.242825e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 605 - CA_Lyso_77 CG2_Lyso_78 1 0.000000e+00 1.629273e-04 ; 0.483429 -1.629273e-04 1.396123e-02 4.289956e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 599 606 - CA_Lyso_77 CD_Lyso_78 1 0.000000e+00 5.507276e-05 ; 0.441650 -5.507276e-05 3.925130e-02 1.843952e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 599 607 - CA_Lyso_77 C_Lyso_78 1 0.000000e+00 4.316321e-06 ; 0.357212 -4.316321e-06 1.000000e+00 9.999565e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 608 - CA_Lyso_77 O_Lyso_78 1 0.000000e+00 1.806357e-06 ; 0.332201 -1.806357e-06 2.706517e-03 4.883597e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 599 609 - CA_Lyso_77 N_Lyso_79 1 0.000000e+00 3.238283e-06 ; 0.348760 -3.238283e-06 9.999910e-01 2.675324e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 610 - CA_Lyso_77 CA_Lyso_79 1 3.882358e-03 5.072256e-05 ; 0.485308 7.428994e-02 9.998657e-01 2.358096e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 611 - CA_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.491877e-05 ; 0.413406 -2.491877e-05 9.364112e-02 5.429853e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 612 - CA_Lyso_77 CG_Lyso_79 1 0.000000e+00 3.473730e-05 ; 0.425011 -3.473730e-05 2.444050e-04 1.386975e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 613 - CA_Lyso_77 C_Lyso_79 1 5.587632e-03 5.661345e-05 ; 0.465174 1.378720e-01 1.973901e-01 1.352052e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 616 - CA_Lyso_77 N_Lyso_80 1 4.208326e-03 1.668377e-05 ; 0.397830 2.653778e-01 9.885506e-01 5.673842e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 618 - CA_Lyso_77 CA_Lyso_80 1 7.271353e-03 6.117945e-05 ; 0.450988 2.160553e-01 9.996186e-01 1.497072e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 619 - CA_Lyso_77 CB_Lyso_80 1 3.160292e-03 1.125872e-05 ; 0.390805 2.217712e-01 9.952419e-01 1.333723e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 620 - CA_Lyso_77 CG_Lyso_80 1 2.000437e-03 4.543922e-06 ; 0.362564 2.201704e-01 8.730009e-01 1.206898e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 621 - CA_Lyso_77 CD_Lyso_80 1 2.930178e-03 9.681452e-06 ; 0.385929 2.217111e-01 7.650358e-01 1.026424e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 622 - CA_Lyso_77 NE_Lyso_80 1 1.166507e-03 1.314358e-06 ; 0.322580 2.588222e-01 5.568759e-01 3.630775e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 623 - CA_Lyso_77 CZ_Lyso_80 1 1.076671e-03 1.185696e-06 ; 0.321353 2.444179e-01 5.680705e-01 4.901035e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 624 - CA_Lyso_77 NH1_Lyso_80 1 7.720658e-04 6.130703e-07 ; 0.304305 2.430739e-01 4.675639e-01 4.140725e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 625 - CA_Lyso_77 NH2_Lyso_80 1 7.720658e-04 6.130703e-07 ; 0.304305 2.430739e-01 4.675639e-01 4.140725e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 626 - CA_Lyso_77 C_Lyso_80 1 7.692302e-03 7.951828e-05 ; 0.466733 1.860311e-01 7.754555e-02 2.082187e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 627 - CA_Lyso_77 N_Lyso_81 1 7.250697e-03 5.531475e-05 ; 0.443687 2.376067e-01 1.365482e-01 2.514675e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 629 - CA_Lyso_77 CA_Lyso_81 1 2.372710e-02 5.453533e-04 ; 0.533219 2.580782e-01 2.609145e-01 1.725925e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 630 - CA_Lyso_77 CB_Lyso_81 1 1.683407e-02 2.441314e-04 ; 0.493824 2.901980e-01 3.957450e-01 1.401802e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 631 - CA_Lyso_77 CG_Lyso_81 1 0.000000e+00 6.612837e-06 ; 0.370140 -6.612837e-06 1.005247e-03 1.000030e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 632 - CA_Lyso_77 OD1_Lyso_81 1 0.000000e+00 3.023619e-06 ; 0.346772 -3.023619e-06 4.930000e-05 1.250162e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 599 633 - CA_Lyso_77 ND2_Lyso_81 1 1.906852e-03 7.933933e-06 ; 0.401047 1.145739e-01 2.061593e-02 2.221385e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 599 634 - CA_Lyso_77 CG_Lyso_84 1 0.000000e+00 4.801251e-05 ; 0.436629 -4.801251e-05 4.641750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 654 - CA_Lyso_77 CD1_Lyso_84 1 6.611966e-03 8.113267e-05 ; 0.480261 1.347117e-01 1.846444e-02 1.948475e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 599 655 - CA_Lyso_77 CD2_Lyso_84 1 0.000000e+00 1.530582e-05 ; 0.396952 -1.530582e-05 1.531200e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 599 656 - CA_Lyso_77 CA_Lyso_103 1 0.000000e+00 5.301367e-05 ; 0.440250 -5.301367e-05 1.641750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 798 - CA_Lyso_77 CB_Lyso_103 1 9.979107e-03 1.969075e-04 ; 0.519830 1.264332e-01 1.571896e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 799 - CA_Lyso_77 CG1_Lyso_103 1 6.214960e-03 4.399887e-05 ; 0.438195 2.194700e-01 9.596695e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 599 800 - CA_Lyso_77 N_Lyso_108 1 0.000000e+00 4.576494e-06 ; 0.358959 -4.576494e-06 2.663175e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 599 836 - CA_Lyso_77 CA_Lyso_108 1 1.503031e-02 2.301703e-04 ; 0.498326 2.453731e-01 1.588084e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 599 837 - CA_Lyso_77 CB_Lyso_108 1 4.816972e-03 1.921480e-05 ; 0.398239 3.018925e-01 4.766302e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 838 - CA_Lyso_77 CG_Lyso_108 1 2.724720e-03 5.673868e-06 ; 0.357349 3.271180e-01 7.784143e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 599 839 - CA_Lyso_77 CD_Lyso_108 1 1.279872e-03 1.231715e-06 ; 0.314213 3.324780e-01 8.639253e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 599 840 - CA_Lyso_77 OE1_Lyso_108 1 5.266013e-04 2.218224e-07 ; 0.273792 3.125349e-01 5.862143e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 599 841 - CA_Lyso_77 OE2_Lyso_108 1 5.266013e-04 2.218224e-07 ; 0.273792 3.125349e-01 5.862143e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 599 842 - C_Lyso_77 CG1_Lyso_78 1 0.000000e+00 3.062515e-05 ; 0.420572 -3.062515e-05 1.000000e+00 9.997228e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 605 - C_Lyso_77 CG2_Lyso_78 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.709197e-01 9.836284e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 606 - C_Lyso_77 CD_Lyso_78 1 0.000000e+00 1.444195e-05 ; 0.395035 -1.444195e-05 1.424687e-01 3.937646e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 607 - C_Lyso_77 O_Lyso_78 1 0.000000e+00 3.287249e-06 ; 0.349196 -3.287249e-06 9.999987e-01 9.412892e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 600 609 - C_Lyso_77 N_Lyso_79 1 0.000000e+00 1.247640e-06 ; 0.322112 -1.247640e-06 1.000000e+00 9.853737e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 610 - C_Lyso_77 CA_Lyso_79 1 0.000000e+00 4.769272e-06 ; 0.360195 -4.769272e-06 1.000000e+00 8.904876e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 611 - C_Lyso_77 CB_Lyso_79 1 0.000000e+00 1.386342e-05 ; 0.393691 -1.386342e-05 3.392934e-01 2.184247e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 612 - C_Lyso_77 CG_Lyso_79 1 0.000000e+00 1.363445e-05 ; 0.393145 -1.363445e-05 1.019795e-03 3.113787e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 613 - C_Lyso_77 C_Lyso_79 1 2.909478e-03 1.387602e-05 ; 0.410275 1.525125e-01 9.413427e-01 4.850385e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 600 616 - C_Lyso_77 N_Lyso_80 1 1.408379e-03 2.022601e-06 ; 0.335891 2.451707e-01 9.993383e-01 8.496512e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 618 - C_Lyso_77 CA_Lyso_80 1 3.948325e-03 1.719757e-05 ; 0.404119 2.266202e-01 9.998420e-01 1.219322e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 619 - C_Lyso_77 CB_Lyso_80 1 3.308726e-03 1.155123e-05 ; 0.389488 2.369373e-01 9.847092e-01 9.825792e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 620 - C_Lyso_77 CG_Lyso_80 1 2.240301e-03 5.745015e-06 ; 0.369968 2.184046e-01 5.334106e-01 7.631855e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 621 - C_Lyso_77 CD_Lyso_80 1 5.519772e-03 3.448215e-05 ; 0.429153 2.208961e-01 3.101827e-01 4.228100e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 622 - C_Lyso_77 NE_Lyso_80 1 3.289615e-03 1.123958e-05 ; 0.388092 2.407023e-01 1.450202e-01 9.078050e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 623 - C_Lyso_77 CZ_Lyso_80 1 4.989824e-03 2.406903e-05 ; 0.411051 2.586139e-01 2.054435e-01 1.151797e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 600 624 - C_Lyso_77 NH1_Lyso_80 1 2.422119e-03 6.603319e-06 ; 0.373761 2.221103e-01 1.010227e-01 1.303097e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 625 - C_Lyso_77 NH2_Lyso_80 1 2.422119e-03 6.603319e-06 ; 0.373761 2.221103e-01 1.010227e-01 1.303097e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 626 - C_Lyso_77 C_Lyso_80 1 7.186435e-03 4.025665e-05 ; 0.421425 3.207225e-01 6.873862e-01 9.909200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 600 627 - C_Lyso_77 O_Lyso_80 1 0.000000e+00 1.541953e-06 ; 0.327848 -1.541953e-06 7.390000e-06 2.245430e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 600 628 - C_Lyso_77 N_Lyso_81 1 3.687793e-03 1.009304e-05 ; 0.374004 3.368611e-01 9.407888e-01 6.050000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 600 629 - C_Lyso_77 CA_Lyso_81 1 1.153832e-02 9.840338e-05 ; 0.452006 3.382325e-01 9.662138e-01 9.522800e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 630 - C_Lyso_77 CB_Lyso_81 1 5.645869e-03 2.349761e-05 ; 0.401066 3.391391e-01 9.833984e-01 1.046750e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 631 - C_Lyso_77 CG_Lyso_81 1 2.748670e-03 1.519789e-05 ; 0.420510 1.242802e-01 1.507445e-02 6.280075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 600 632 - C_Lyso_77 OD1_Lyso_81 1 0.000000e+00 1.237047e-06 ; 0.321884 -1.237047e-06 5.066750e-05 2.501900e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 600 633 - C_Lyso_77 ND2_Lyso_81 1 8.907618e-04 1.411538e-06 ; 0.341446 1.405305e-01 2.067644e-02 1.279562e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 600 634 - C_Lyso_77 CB_Lyso_84 1 5.742352e-03 5.458800e-05 ; 0.460258 1.510158e-01 2.535271e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 653 - C_Lyso_77 CG_Lyso_84 1 9.179644e-03 1.183284e-04 ; 0.484221 1.780339e-01 4.287385e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 654 - C_Lyso_77 CD1_Lyso_84 1 4.501121e-03 2.069726e-05 ; 0.407786 2.447195e-01 1.568029e-01 1.989325e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 655 - C_Lyso_77 CB_Lyso_103 1 3.813168e-03 5.016971e-05 ; 0.485877 7.245531e-02 5.502742e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 799 - C_Lyso_77 CG1_Lyso_103 1 4.579809e-03 2.883111e-05 ; 0.429704 1.818751e-01 4.619893e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 800 - C_Lyso_77 CA_Lyso_108 1 1.020735e-02 1.118895e-04 ; 0.471317 2.327966e-01 1.243555e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 600 837 - C_Lyso_77 CB_Lyso_108 1 3.162074e-03 8.248748e-06 ; 0.371025 3.030372e-01 4.873585e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 838 - C_Lyso_77 CG_Lyso_108 1 2.325108e-03 4.102135e-06 ; 0.347612 3.294705e-01 8.148504e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 600 839 - C_Lyso_77 CD_Lyso_108 1 2.151420e-03 3.500973e-06 ; 0.342960 3.305229e-01 8.316974e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 600 840 - C_Lyso_77 OE1_Lyso_108 1 6.595408e-04 3.626312e-07 ; 0.286223 2.998874e-01 4.584037e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 600 841 - C_Lyso_77 OE2_Lyso_108 1 6.595408e-04 3.626312e-07 ; 0.286223 2.998874e-01 4.584037e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 600 842 - C_Lyso_77 CG1_Lyso_111 1 0.000000e+00 8.990124e-06 ; 0.379735 -8.990124e-06 3.452500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 859 - C_Lyso_77 CG2_Lyso_111 1 0.000000e+00 7.559694e-06 ; 0.374290 -7.559694e-06 2.553750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 600 860 - O_Lyso_77 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 601 - O_Lyso_77 CB_Lyso_78 1 0.000000e+00 3.473219e-05 ; 0.425005 -3.473219e-05 9.999908e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 604 - O_Lyso_77 CG1_Lyso_78 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.498495e-01 5.483661e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 605 - O_Lyso_77 CG2_Lyso_78 1 0.000000e+00 4.587478e-06 ; 0.359030 -4.587478e-06 5.880000e-06 2.703223e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 606 - O_Lyso_77 CD_Lyso_78 1 0.000000e+00 2.683211e-05 ; 0.415963 -2.683211e-05 2.669243e-02 1.549327e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 607 - O_Lyso_77 C_Lyso_78 1 0.000000e+00 4.351961e-07 ; 0.295046 -4.351961e-07 9.999974e-01 9.959378e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 608 - O_Lyso_77 O_Lyso_78 1 0.000000e+00 1.708096e-06 ; 0.330656 -1.708096e-06 9.999935e-01 9.442457e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 609 - O_Lyso_77 N_Lyso_79 1 0.000000e+00 1.403335e-06 ; 0.325285 -1.403335e-06 9.988348e-01 7.938033e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 610 - O_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.371093e-06 ; 0.339817 -2.371093e-06 1.925035e-03 2.140426e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 612 - O_Lyso_77 C_Lyso_79 1 1.596967e-03 3.631895e-06 ; 0.362638 1.755491e-01 8.500552e-01 2.798537e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 616 - O_Lyso_77 O_Lyso_79 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.425052e-01 9.792546e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 617 - O_Lyso_77 N_Lyso_80 1 3.890380e-04 1.564781e-07 ; 0.271692 2.418079e-01 9.909691e-01 8.994700e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 618 - O_Lyso_77 CA_Lyso_80 1 1.024150e-03 1.146216e-06 ; 0.322218 2.287711e-01 9.985614e-01 1.167878e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 619 - O_Lyso_77 CB_Lyso_80 1 9.749170e-04 1.025934e-06 ; 0.318927 2.316093e-01 9.822377e-01 1.087104e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 620 - O_Lyso_77 CG_Lyso_80 1 6.917894e-04 5.598297e-07 ; 0.305267 2.137135e-01 6.330624e-01 9.922737e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 621 - O_Lyso_77 CD_Lyso_80 1 1.463064e-03 2.856887e-06 ; 0.353540 1.873154e-01 2.815810e-01 7.374300e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 622 - O_Lyso_77 NE_Lyso_80 1 7.466242e-04 8.186647e-07 ; 0.321120 1.702307e-01 7.344413e-02 2.681357e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 623 - O_Lyso_77 CZ_Lyso_80 1 1.448736e-03 3.000636e-06 ; 0.357029 1.748658e-01 5.524192e-02 1.842990e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 624 - O_Lyso_77 NH1_Lyso_80 1 3.069975e-04 1.759082e-07 ; 0.288199 1.339441e-01 2.371481e-02 1.753310e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 625 - O_Lyso_77 NH2_Lyso_80 1 3.069975e-04 1.759082e-07 ; 0.288199 1.339441e-01 2.371481e-02 1.753310e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 626 - O_Lyso_77 C_Lyso_80 1 1.422562e-03 1.522372e-06 ; 0.319822 3.323239e-01 9.792474e-01 1.529007e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 627 - O_Lyso_77 O_Lyso_80 1 3.634566e-03 1.450405e-05 ; 0.398266 2.276963e-01 7.191229e-01 8.588218e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 628 - O_Lyso_77 N_Lyso_81 1 4.535383e-04 1.513454e-07 ; 0.263366 3.397807e-01 9.957454e-01 5.611825e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 601 629 - O_Lyso_77 CA_Lyso_81 1 2.261395e-03 3.761025e-06 ; 0.344209 3.399279e-01 9.985988e-01 8.601200e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 630 - O_Lyso_77 CB_Lyso_81 1 9.581315e-04 6.844877e-07 ; 0.298990 3.352931e-01 9.992663e-01 1.472732e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 631 - O_Lyso_77 CG_Lyso_81 1 1.290924e-03 1.990776e-06 ; 0.339902 2.092759e-01 7.871035e-02 6.572000e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 632 - O_Lyso_77 OD1_Lyso_81 1 5.167277e-04 6.934868e-07 ; 0.332121 9.625543e-02 1.797905e-02 2.766225e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 633 - O_Lyso_77 ND2_Lyso_81 1 1.286858e-04 3.188549e-08 ; 0.250617 1.298399e-01 2.402187e-02 1.923562e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 601 634 - O_Lyso_77 C_Lyso_81 1 0.000000e+00 9.423114e-07 ; 0.314666 -9.423114e-07 5.347000e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 635 - O_Lyso_77 O_Lyso_81 1 5.583073e-03 3.698900e-05 ; 0.433378 2.106755e-01 8.088200e-02 4.709575e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 636 - O_Lyso_77 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 641 - O_Lyso_77 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 650 - O_Lyso_77 CA_Lyso_84 1 0.000000e+00 8.969574e-06 ; 0.379662 -8.969574e-06 6.300000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 652 - O_Lyso_77 CB_Lyso_84 1 2.958481e-03 1.433642e-05 ; 0.411366 1.526289e-01 2.616056e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 653 - O_Lyso_77 CG_Lyso_84 1 4.843162e-03 3.242321e-05 ; 0.434131 1.808597e-01 4.529570e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 654 - O_Lyso_77 CD1_Lyso_84 1 1.925177e-03 4.052782e-06 ; 0.357998 2.286273e-01 1.146715e-01 5.001125e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 655 - O_Lyso_77 CD2_Lyso_84 1 0.000000e+00 1.562313e-06 ; 0.328207 -1.562313e-06 1.040760e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 656 - O_Lyso_77 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 658 - O_Lyso_77 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 667 - O_Lyso_77 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 674 - O_Lyso_77 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 681 - O_Lyso_77 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 693 - O_Lyso_77 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 698 - O_Lyso_77 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 699 - O_Lyso_77 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 701 - O_Lyso_77 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 707 - O_Lyso_77 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 715 - O_Lyso_77 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 720 - O_Lyso_77 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 721 - O_Lyso_77 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 723 - O_Lyso_77 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 728 - O_Lyso_77 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 735 - O_Lyso_77 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 746 - O_Lyso_77 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 757 - O_Lyso_77 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 762 - O_Lyso_77 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 767 - O_Lyso_77 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 772 - O_Lyso_77 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 780 - O_Lyso_77 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 785 - O_Lyso_77 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 788 - O_Lyso_77 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 796 - O_Lyso_77 CG1_Lyso_103 1 0.000000e+00 2.001713e-06 ; 0.335056 -2.001713e-06 1.508275e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 800 - O_Lyso_77 CG2_Lyso_103 1 0.000000e+00 2.082827e-06 ; 0.336167 -2.082827e-06 1.055900e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 601 801 - O_Lyso_77 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 803 - O_Lyso_77 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 814 - O_Lyso_77 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 820 - O_Lyso_77 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 823 - O_Lyso_77 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 831 - O_Lyso_77 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 835 - O_Lyso_77 CA_Lyso_108 1 4.691238e-03 2.991933e-05 ; 0.430636 1.838921e-01 4.804693e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 601 837 - O_Lyso_77 CB_Lyso_108 1 1.512417e-03 2.002778e-06 ; 0.331380 2.855289e-01 3.467289e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 838 - O_Lyso_77 CG_Lyso_108 1 1.639156e-03 2.127141e-06 ; 0.330265 3.157800e-01 6.243979e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 601 839 - O_Lyso_77 CD_Lyso_108 1 1.452797e-03 1.644298e-06 ; 0.322822 3.208998e-01 6.897602e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 601 840 - O_Lyso_77 OE1_Lyso_108 1 1.294993e-03 1.286030e-06 ; 0.315862 3.260048e-01 7.617457e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 601 841 - O_Lyso_77 OE2_Lyso_108 1 1.294993e-03 1.286030e-06 ; 0.315862 3.260048e-01 7.617457e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 601 842 - O_Lyso_77 O_Lyso_108 1 0.000000e+00 3.679817e-06 ; 0.352494 -3.679817e-06 3.006350e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 601 844 - O_Lyso_77 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 851 - O_Lyso_77 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 855 - O_Lyso_77 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 862 - O_Lyso_77 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 867 - O_Lyso_77 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 871 - O_Lyso_77 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 882 - O_Lyso_77 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 889 - O_Lyso_77 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 894 - O_Lyso_77 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 897 - O_Lyso_77 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 903 - O_Lyso_77 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 911 - O_Lyso_77 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 922 - O_Lyso_77 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 930 - O_Lyso_77 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 938 - O_Lyso_77 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 944 - O_Lyso_77 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 947 - O_Lyso_77 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 953 - O_Lyso_77 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 956 - O_Lyso_77 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 965 - O_Lyso_77 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 976 - O_Lyso_77 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 990 - O_Lyso_77 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 995 - O_Lyso_77 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 996 - O_Lyso_77 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 998 - O_Lyso_77 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1004 - O_Lyso_77 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1005 - O_Lyso_77 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1007 - O_Lyso_77 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1012 - O_Lyso_77 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1017 - O_Lyso_77 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1024 - O_Lyso_77 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1029 - O_Lyso_77 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1032 - O_Lyso_77 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1040 - O_Lyso_77 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1045 - O_Lyso_77 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1054 - O_Lyso_77 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1060 - O_Lyso_77 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1071 - O_Lyso_77 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1085 - O_Lyso_77 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1097 - O_Lyso_77 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1102 - O_Lyso_77 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1105 - O_Lyso_77 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1111 - O_Lyso_77 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1114 - O_Lyso_77 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1121 - O_Lyso_77 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1128 - O_Lyso_77 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1133 - O_Lyso_77 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1136 - O_Lyso_77 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1147 - O_Lyso_77 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1152 - O_Lyso_77 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1161 - O_Lyso_77 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1172 - O_Lyso_77 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1179 - O_Lyso_77 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1187 - O_Lyso_77 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1194 - O_Lyso_77 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1201 - O_Lyso_77 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1206 - O_Lyso_77 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1217 - O_Lyso_77 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1224 - O_Lyso_77 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1228 - O_Lyso_77 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1235 - O_Lyso_77 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1249 - O_Lyso_77 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1254 - O_Lyso_77 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1255 - O_Lyso_77 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1257 - O_Lyso_77 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1262 - O_Lyso_77 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 601 1274 - O_Lyso_77 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1283 - O_Lyso_77 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 601 1284 - N_Lyso_78 CD_Lyso_78 1 0.000000e+00 7.449663e-06 ; 0.373833 -7.449663e-06 9.901805e-01 9.457349e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 607 - N_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.315195e-06 ; 0.357204 -4.315195e-06 9.999981e-01 9.999633e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 611 - N_Lyso_78 CB_Lyso_79 1 0.000000e+00 5.528462e-06 ; 0.364656 -5.528462e-06 3.871443e-01 2.015286e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 612 - N_Lyso_78 CG_Lyso_79 1 0.000000e+00 3.284593e-05 ; 0.423032 -3.284593e-05 1.162788e-01 1.967809e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 613 - N_Lyso_78 CD1_Lyso_79 1 0.000000e+00 3.209207e-06 ; 0.348498 -3.209207e-06 4.147250e-05 1.418482e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 614 - N_Lyso_78 CD2_Lyso_79 1 0.000000e+00 3.444820e-06 ; 0.350561 -3.444820e-06 1.889750e-05 3.221882e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 615 - N_Lyso_78 C_Lyso_79 1 1.632245e-03 8.382821e-06 ; 0.415369 7.945487e-02 1.975702e-01 4.214279e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 602 616 - N_Lyso_78 N_Lyso_80 1 2.975482e-03 9.274605e-06 ; 0.382199 2.386488e-01 7.409992e-01 7.151927e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 602 618 - N_Lyso_78 CA_Lyso_80 1 1.012019e-02 1.062892e-04 ; 0.467969 2.408953e-01 5.247204e-01 4.847987e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 619 - N_Lyso_78 CB_Lyso_80 1 4.158855e-03 3.281798e-05 ; 0.446193 1.317576e-01 2.552165e-02 1.968850e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 620 - N_Lyso_78 CG_Lyso_80 1 4.114578e-03 3.205729e-05 ; 0.445246 1.320273e-01 3.759023e-02 2.884705e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 621 - N_Lyso_78 CD_Lyso_80 1 0.000000e+00 5.711198e-06 ; 0.365646 -5.711198e-06 3.460250e-05 2.705750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 622 - N_Lyso_78 NH1_Lyso_80 1 0.000000e+00 1.347361e-06 ; 0.324183 -1.347361e-06 3.803000e-05 4.998400e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 602 625 - N_Lyso_78 NH2_Lyso_80 1 0.000000e+00 1.347361e-06 ; 0.324183 -1.347361e-06 3.803000e-05 4.998400e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 602 626 - N_Lyso_78 N_Lyso_81 1 1.324293e-03 5.256397e-06 ; 0.397909 8.341038e-02 6.809182e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 602 629 - N_Lyso_78 CA_Lyso_81 1 9.853358e-03 1.117278e-04 ; 0.473983 2.172438e-01 9.190114e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 630 - N_Lyso_78 CB_Lyso_81 1 7.510870e-03 4.579700e-05 ; 0.427423 3.079523e-01 5.362366e-01 8.536750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 631 - N_Lyso_78 ND2_Lyso_81 1 1.237690e-03 5.467280e-06 ; 0.405067 7.004752e-02 5.251040e-03 1.804000e-05 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 602 634 - N_Lyso_78 CB_Lyso_84 1 5.427875e-03 3.709037e-05 ; 0.435617 1.985814e-01 6.393174e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 653 - N_Lyso_78 CG_Lyso_84 1 7.345372e-03 7.378872e-05 ; 0.464511 1.828006e-01 4.703786e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 654 - N_Lyso_78 CD1_Lyso_84 1 3.832203e-03 1.422425e-05 ; 0.393487 2.581116e-01 2.034466e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 655 - N_Lyso_78 CD2_Lyso_84 1 1.709046e-03 7.182768e-06 ; 0.401720 1.016613e-01 9.710115e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 656 - N_Lyso_78 CD_Lyso_100 1 0.000000e+00 4.643794e-06 ; 0.359396 -4.643794e-06 1.376750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 778 - N_Lyso_78 CB_Lyso_103 1 5.367421e-03 5.400716e-05 ; 0.464638 1.333583e-01 1.798481e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 799 - N_Lyso_78 CG1_Lyso_103 1 3.921234e-03 1.938749e-05 ; 0.412746 1.982732e-01 6.354977e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 800 - N_Lyso_78 CG2_Lyso_103 1 2.533645e-03 1.474268e-05 ; 0.424103 1.088567e-01 1.116836e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 801 - N_Lyso_78 CA_Lyso_108 1 4.581947e-03 4.962553e-05 ; 0.470373 1.057633e-01 1.051637e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 602 837 - N_Lyso_78 CB_Lyso_108 1 4.271802e-03 1.741776e-05 ; 0.399696 2.619208e-01 2.190883e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 838 - N_Lyso_78 CG_Lyso_108 1 2.885513e-03 6.730016e-06 ; 0.364166 3.092929e-01 5.503991e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 602 839 - N_Lyso_78 CD_Lyso_108 1 3.094416e-03 8.239400e-06 ; 0.372294 2.905372e-01 3.821955e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 602 840 - N_Lyso_78 OE1_Lyso_108 1 7.852131e-04 6.332550e-07 ; 0.305093 2.434089e-01 1.528573e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 602 841 - N_Lyso_78 OE2_Lyso_108 1 7.852131e-04 6.332550e-07 ; 0.305093 2.434089e-01 1.528573e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 602 842 - N_Lyso_78 CG2_Lyso_111 1 0.000000e+00 4.303219e-06 ; 0.357122 -4.303219e-06 3.128750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 602 860 - CA_Lyso_78 CB_Lyso_79 1 0.000000e+00 4.596565e-05 ; 0.435047 -4.596565e-05 1.000000e+00 9.999867e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 612 - CA_Lyso_78 CG_Lyso_79 1 0.000000e+00 6.384264e-05 ; 0.447122 -6.384264e-05 9.995989e-01 9.951176e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 613 - CA_Lyso_78 CD1_Lyso_79 1 0.000000e+00 3.781070e-05 ; 0.428024 -3.781070e-05 6.506891e-02 1.990234e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 614 - CA_Lyso_78 CD2_Lyso_79 1 0.000000e+00 5.896791e-05 ; 0.444172 -5.896791e-05 7.507060e-01 4.813719e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 615 - CA_Lyso_78 C_Lyso_79 1 0.000000e+00 1.214319e-05 ; 0.389369 -1.214319e-05 9.999953e-01 9.999901e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 616 - CA_Lyso_78 O_Lyso_79 1 0.000000e+00 4.129371e-06 ; 0.355896 -4.129371e-06 3.174547e-03 7.267800e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 603 617 - CA_Lyso_78 N_Lyso_80 1 0.000000e+00 2.647965e-06 ; 0.342959 -2.647965e-06 9.999942e-01 4.462518e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 618 - CA_Lyso_78 CA_Lyso_80 1 0.000000e+00 2.143933e-05 ; 0.408258 -2.143933e-05 1.000000e+00 4.328235e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 619 - CA_Lyso_78 CB_Lyso_80 1 6.695263e-03 1.410355e-04 ; 0.525525 7.945968e-02 4.599799e-01 9.810703e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 620 - CA_Lyso_78 CG_Lyso_80 1 0.000000e+00 7.029909e-05 ; 0.450726 -7.029909e-05 2.126772e-01 1.109233e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 621 - CA_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.838795e-05 ; 0.403068 -1.838795e-05 1.190547e-03 3.043939e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 622 - CA_Lyso_78 NH1_Lyso_80 1 0.000000e+00 1.278897e-05 ; 0.391054 -1.278897e-05 4.928500e-05 4.667415e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 625 - CA_Lyso_78 NH2_Lyso_80 1 0.000000e+00 1.278897e-05 ; 0.391054 -1.278897e-05 4.928500e-05 4.667415e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 626 - CA_Lyso_78 C_Lyso_80 1 1.028521e-02 1.365535e-04 ; 0.486611 1.936705e-01 6.311000e-01 1.460652e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 627 - CA_Lyso_78 N_Lyso_81 1 6.255922e-03 3.015817e-05 ; 0.411010 3.244275e-01 9.985488e-01 1.817907e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 629 - CA_Lyso_78 CA_Lyso_81 1 9.845122e-03 9.909614e-05 ; 0.464664 2.445262e-01 9.999959e-01 8.609317e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 630 - CA_Lyso_78 CB_Lyso_81 1 3.909624e-03 1.508036e-05 ; 0.396016 2.533951e-01 9.999400e-01 7.245142e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 631 - CA_Lyso_78 CG_Lyso_81 1 1.223089e-02 1.476034e-04 ; 0.478931 2.533727e-01 3.491982e-01 2.531242e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 632 - CA_Lyso_78 OD1_Lyso_81 1 0.000000e+00 8.640166e-06 ; 0.378480 -8.640166e-06 2.302500e-06 2.909592e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 603 633 - CA_Lyso_78 ND2_Lyso_81 1 5.988638e-03 6.432910e-05 ; 0.469728 1.393762e-01 7.315455e-02 4.866382e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 603 634 - CA_Lyso_78 C_Lyso_81 1 1.291057e-02 1.919710e-04 ; 0.495886 2.170678e-01 9.158725e-02 1.882625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 635 - CA_Lyso_78 O_Lyso_81 1 6.479750e-03 5.450165e-05 ; 0.450964 1.925958e-01 6.620675e-02 1.564682e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 603 636 - CA_Lyso_78 N_Lyso_84 1 0.000000e+00 1.133131e-05 ; 0.387130 -1.133131e-05 5.068250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 651 - CA_Lyso_78 CA_Lyso_84 1 1.856448e-02 2.538205e-04 ; 0.488998 3.394524e-01 9.894076e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 652 - CA_Lyso_78 CB_Lyso_84 1 3.895030e-03 1.115574e-05 ; 0.376847 3.399878e-01 9.997622e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 653 - CA_Lyso_78 CG_Lyso_84 1 1.055840e-02 8.215744e-05 ; 0.445152 3.392262e-01 9.850650e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 654 - CA_Lyso_78 CD1_Lyso_84 1 3.986345e-03 1.188299e-05 ; 0.379366 3.343213e-01 8.954540e-01 4.407750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 655 - CA_Lyso_78 CD2_Lyso_84 1 4.526912e-03 1.937901e-05 ; 0.402953 2.643702e-01 2.297762e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 656 - CA_Lyso_78 C_Lyso_84 1 1.353668e-02 1.420205e-04 ; 0.467886 3.225621e-01 7.124203e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 657 - CA_Lyso_78 O_Lyso_84 1 3.178124e-03 2.644847e-05 ; 0.450165 9.547313e-02 8.609247e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 603 658 - CA_Lyso_78 N_Lyso_85 1 1.075600e-02 9.117096e-05 ; 0.451545 3.172381e-01 6.423557e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 603 659 - CA_Lyso_78 CA_Lyso_85 1 2.273349e-02 3.810830e-04 ; 0.505893 3.390414e-01 9.815320e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 660 - CA_Lyso_78 CB_Lyso_85 1 2.422136e-02 4.642089e-04 ; 0.517312 3.159539e-01 6.265126e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 661 - CA_Lyso_78 CG_Lyso_85 1 1.256387e-02 2.507762e-04 ; 0.520827 1.573622e-01 2.868267e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 662 - CA_Lyso_78 CD_Lyso_85 1 9.331788e-03 1.740804e-04 ; 0.514988 1.250604e-01 1.530490e-02 1.081575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 663 - CA_Lyso_78 CE_Lyso_85 1 0.000000e+00 3.515786e-05 ; 0.425437 -3.515786e-05 6.712200e-04 2.544000e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 664 - CA_Lyso_78 CA_Lyso_88 1 0.000000e+00 1.491770e-04 ; 0.479890 -1.491770e-04 2.925000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 683 - CA_Lyso_78 CB_Lyso_88 1 2.662754e-02 5.821929e-04 ; 0.528797 3.044635e-01 5.010645e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 684 - CA_Lyso_78 CG_Lyso_88 1 8.802522e-03 1.303970e-04 ; 0.495576 1.485548e-01 2.416802e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 685 - CA_Lyso_78 CD1_Lyso_88 1 6.846815e-03 9.974632e-05 ; 0.494198 1.174953e-01 1.321121e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 686 - CA_Lyso_78 CD2_Lyso_88 1 6.846815e-03 9.974632e-05 ; 0.494198 1.174953e-01 1.321121e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 687 - CA_Lyso_78 CZ_Lyso_88 1 0.000000e+00 1.498297e-05 ; 0.396247 -1.498297e-05 5.056675e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 690 - CA_Lyso_78 CA_Lyso_100 1 0.000000e+00 9.519206e-05 ; 0.462257 -9.519206e-05 6.770750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 774 - CA_Lyso_78 CB_Lyso_100 1 0.000000e+00 1.497887e-04 ; 0.480054 -1.497887e-04 2.750000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 775 - CA_Lyso_78 CG1_Lyso_100 1 0.000000e+00 3.943755e-05 ; 0.429529 -3.943755e-05 2.758075e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 776 - CA_Lyso_78 CD_Lyso_100 1 1.227865e-02 2.178365e-04 ; 0.510697 1.730258e-01 3.889550e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 778 - CA_Lyso_78 CA_Lyso_103 1 0.000000e+00 1.084378e-04 ; 0.467303 -1.084378e-04 1.780250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 798 - CA_Lyso_78 CB_Lyso_103 1 2.670010e-02 6.983389e-04 ; 0.544827 2.552111e-01 1.922898e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 799 - CA_Lyso_78 CG1_Lyso_103 1 1.556689e-02 2.398074e-04 ; 0.498820 2.526278e-01 1.828690e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 800 - CA_Lyso_78 CG2_Lyso_103 1 1.664732e-02 2.483167e-04 ; 0.496147 2.790121e-01 3.054612e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 801 - CA_Lyso_78 CA_Lyso_108 1 2.984172e-02 8.213594e-04 ; 0.549480 2.710531e-01 2.616627e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 837 - CA_Lyso_78 CB_Lyso_108 1 1.139661e-02 1.085955e-04 ; 0.460440 2.990057e-01 4.506113e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 838 - CA_Lyso_78 CG_Lyso_108 1 8.058340e-03 4.923110e-05 ; 0.427562 3.297552e-01 8.193744e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 603 839 - CA_Lyso_78 CD_Lyso_108 1 8.486956e-03 6.054524e-05 ; 0.438754 2.974157e-01 4.368926e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 603 840 - CA_Lyso_78 OE1_Lyso_108 1 2.766432e-03 8.000397e-06 ; 0.377455 2.391489e-01 1.407051e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 603 841 - CA_Lyso_78 OE2_Lyso_108 1 2.766432e-03 8.000397e-06 ; 0.377455 2.391489e-01 1.407051e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 603 842 - CA_Lyso_78 CB_Lyso_111 1 0.000000e+00 6.596102e-05 ; 0.448340 -6.596102e-05 1.291045e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 603 858 - CA_Lyso_78 CG2_Lyso_111 1 4.070200e-03 5.657236e-05 ; 0.490341 7.320948e-02 5.584035e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 603 860 - CB_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.079350e-05 ; 0.430741 -4.079350e-05 1.000000e+00 9.999938e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 611 - CB_Lyso_78 CB_Lyso_79 1 0.000000e+00 1.659418e-05 ; 0.399635 -1.659418e-05 9.999830e-01 8.884365e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 612 - CB_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.594943e-05 ; 0.398317 -1.594943e-05 9.938908e-01 4.925364e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 613 - CB_Lyso_78 CD1_Lyso_79 1 0.000000e+00 2.055225e-05 ; 0.406822 -2.055225e-05 1.475727e-01 3.820323e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 614 - CB_Lyso_78 CD2_Lyso_79 1 5.277298e-03 5.758864e-05 ; 0.470964 1.209000e-01 7.731746e-01 7.366720e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 615 - CB_Lyso_78 C_Lyso_79 1 0.000000e+00 5.410172e-05 ; 0.440996 -5.410172e-05 5.850618e-01 7.945213e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 616 - CB_Lyso_78 N_Lyso_80 1 0.000000e+00 1.037228e-04 ; 0.465575 -1.037228e-04 1.046376e-02 1.302469e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 604 618 - CB_Lyso_78 CA_Lyso_80 1 0.000000e+00 6.306049e-05 ; 0.446663 -6.306049e-05 7.939925e-04 2.326866e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 619 - CB_Lyso_78 N_Lyso_81 1 0.000000e+00 1.000968e-05 ; 0.383150 -1.000968e-05 3.866825e-04 3.237597e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 604 629 - CB_Lyso_78 CA_Lyso_81 1 1.661431e-02 5.198230e-04 ; 0.561344 1.327545e-01 2.472538e-01 1.870804e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 630 - CB_Lyso_78 CB_Lyso_81 1 1.298489e-02 2.078980e-04 ; 0.502037 2.027524e-01 6.382672e-01 1.238094e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 631 - CB_Lyso_78 CG_Lyso_81 1 0.000000e+00 5.266158e-06 ; 0.363182 -5.266158e-06 1.189272e-03 6.950152e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 632 - CB_Lyso_78 ND2_Lyso_81 1 0.000000e+00 8.738041e-06 ; 0.378836 -8.738041e-06 4.046775e-04 7.405657e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 604 634 - CB_Lyso_78 CA_Lyso_84 1 2.411573e-02 4.304968e-04 ; 0.511224 3.377310e-01 9.568375e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 652 - CB_Lyso_78 CB_Lyso_84 1 6.623699e-03 3.226354e-05 ; 0.411720 3.399611e-01 9.992444e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 653 - CB_Lyso_78 CG_Lyso_84 1 1.541475e-02 1.752565e-04 ; 0.474194 3.389527e-01 9.798411e-01 2.500950e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 654 - CB_Lyso_78 CD1_Lyso_84 1 7.897251e-03 4.658893e-05 ; 0.425077 3.346642e-01 9.014444e-01 2.498525e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 655 - CB_Lyso_78 CD2_Lyso_84 1 5.563899e-03 3.017800e-05 ; 0.419165 2.564532e-01 1.969905e-01 2.551975e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 656 - CB_Lyso_78 C_Lyso_84 1 1.373759e-02 1.505459e-04 ; 0.471295 3.133952e-01 5.961041e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 657 - CB_Lyso_78 O_Lyso_84 1 6.144163e-03 4.745779e-05 ; 0.444605 1.988648e-01 6.428506e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 604 658 - CB_Lyso_78 N_Lyso_85 1 1.053974e-02 1.030004e-04 ; 0.462383 2.696252e-01 2.544972e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 604 659 - CB_Lyso_78 CA_Lyso_85 1 2.645149e-02 5.213553e-04 ; 0.519733 3.355108e-01 9.164068e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 660 - CB_Lyso_78 CB_Lyso_85 1 1.971454e-02 4.208676e-04 ; 0.526696 2.308701e-01 1.197831e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 661 - CB_Lyso_78 CG_Lyso_85 1 7.158090e-03 1.379170e-04 ; 0.517770 9.287881e-02 8.185705e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 662 - CB_Lyso_78 CD_Lyso_85 1 5.759483e-03 8.832795e-05 ; 0.498447 9.388773e-02 8.347885e-03 2.499850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 663 - CB_Lyso_78 CE_Lyso_85 1 0.000000e+00 3.404291e-05 ; 0.424296 -3.404291e-05 8.462400e-04 4.984625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 664 - CB_Lyso_78 NZ_Lyso_85 1 0.000000e+00 2.395267e-05 ; 0.412046 -2.395267e-05 5.347500e-06 4.998650e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 604 665 - CB_Lyso_78 CA_Lyso_88 1 3.626861e-02 1.188580e-03 ; 0.565696 2.766772e-01 2.919026e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 683 - CB_Lyso_78 CB_Lyso_88 1 1.210720e-02 1.078473e-04 ; 0.455296 3.397959e-01 9.960383e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 684 - CB_Lyso_78 CG_Lyso_88 1 8.971398e-03 5.923382e-05 ; 0.433130 3.396960e-01 9.941063e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 685 - CB_Lyso_78 CD1_Lyso_88 1 8.739377e-03 5.698427e-05 ; 0.432228 3.350780e-01 9.087274e-01 1.397025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 686 - CB_Lyso_78 CD2_Lyso_88 1 8.739377e-03 5.698427e-05 ; 0.432228 3.350780e-01 9.087274e-01 1.397025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 687 - CB_Lyso_78 CE1_Lyso_88 1 1.074138e-02 8.872252e-05 ; 0.449603 3.251072e-01 7.485662e-01 2.501200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 688 - CB_Lyso_78 CE2_Lyso_88 1 1.074138e-02 8.872252e-05 ; 0.449603 3.251072e-01 7.485662e-01 2.501200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 689 - CB_Lyso_78 CZ_Lyso_88 1 1.265504e-02 1.259530e-04 ; 0.463793 3.178767e-01 6.503813e-01 3.496775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 690 - CB_Lyso_78 OH_Lyso_88 1 4.650243e-03 4.071560e-05 ; 0.453991 1.327793e-01 1.778349e-02 2.491975e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 604 691 - CB_Lyso_78 CA_Lyso_99 1 0.000000e+00 7.076662e-05 ; 0.450975 -7.076662e-05 7.951675e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 769 - CB_Lyso_78 CB_Lyso_99 1 7.769840e-03 1.503339e-04 ; 0.518132 1.003939e-01 9.473737e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 770 - CB_Lyso_78 C_Lyso_99 1 0.000000e+00 1.882270e-05 ; 0.403853 -1.882270e-05 7.230250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 771 - CB_Lyso_78 O_Lyso_99 1 0.000000e+00 9.153637e-06 ; 0.380306 -9.153637e-06 4.700000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 604 772 - CB_Lyso_78 N_Lyso_100 1 0.000000e+00 1.182570e-05 ; 0.388510 -1.182570e-05 3.292000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 604 773 - CB_Lyso_78 CA_Lyso_100 1 2.505947e-02 7.446821e-04 ; 0.556544 2.108205e-01 8.111034e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 774 - CB_Lyso_78 CB_Lyso_100 1 1.602816e-02 4.950241e-04 ; 0.560132 1.297421e-01 1.676361e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 775 - CB_Lyso_78 CG1_Lyso_100 1 2.105436e-02 3.952204e-04 ; 0.515525 2.804044e-01 3.138438e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 776 - CB_Lyso_78 CG2_Lyso_100 1 0.000000e+00 2.752936e-05 ; 0.416853 -2.752936e-05 4.678250e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 777 - CB_Lyso_78 CD_Lyso_100 1 7.671424e-03 5.076585e-05 ; 0.433294 2.898146e-01 3.768629e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 778 - CB_Lyso_78 CA_Lyso_103 1 0.000000e+00 7.076958e-05 ; 0.450976 -7.076958e-05 7.949300e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 798 - CB_Lyso_78 CB_Lyso_103 1 2.884752e-02 6.620734e-04 ; 0.533089 3.142324e-01 6.058875e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 799 - CB_Lyso_78 CG1_Lyso_103 1 1.757587e-02 2.602944e-04 ; 0.495554 2.966941e-01 4.308051e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 800 - CB_Lyso_78 CG2_Lyso_103 1 1.520560e-02 1.788319e-04 ; 0.476878 3.232229e-01 7.216335e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 801 - CB_Lyso_78 CA_Lyso_108 1 2.034630e-02 6.490550e-04 ; 0.563161 1.594518e-01 2.987215e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 604 837 - CB_Lyso_78 CB_Lyso_108 1 1.557490e-02 2.472206e-04 ; 0.501314 2.453048e-01 1.585978e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 838 - CB_Lyso_78 CG_Lyso_108 1 1.467294e-02 1.801938e-04 ; 0.480327 2.986993e-01 4.479347e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 604 839 - CB_Lyso_78 CD_Lyso_108 1 1.000566e-02 1.134074e-04 ; 0.473950 2.206937e-01 9.827788e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 604 840 - CB_Lyso_78 OE1_Lyso_108 1 3.171920e-03 1.629589e-05 ; 0.415393 1.543500e-01 2.705088e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 604 841 - CB_Lyso_78 OE2_Lyso_108 1 3.171920e-03 1.629589e-05 ; 0.415393 1.543500e-01 2.705088e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 604 842 - CB_Lyso_78 CG2_Lyso_111 1 3.965349e-03 5.307960e-05 ; 0.487275 7.405854e-02 5.676995e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 604 860 - CG1_Lyso_78 O_Lyso_78 1 0.000000e+00 1.274132e-05 ; 0.390932 -1.274132e-05 9.764880e-01 9.814206e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 605 609 - CG1_Lyso_78 N_Lyso_79 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.998789e-01 9.861555e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 605 610 - CG1_Lyso_78 CA_Lyso_79 1 0.000000e+00 2.974440e-04 ; 0.508296 -2.974440e-04 6.531178e-01 6.666462e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 611 - CG1_Lyso_78 CB_Lyso_79 1 0.000000e+00 2.027863e-05 ; 0.406368 -2.027863e-05 6.102500e-05 1.259152e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 612 - CG1_Lyso_78 CG_Lyso_79 1 0.000000e+00 4.837893e-04 ; 0.529324 -4.837893e-04 2.946292e-02 8.175289e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 613 - CG1_Lyso_78 CD1_Lyso_79 1 0.000000e+00 1.363041e-05 ; 0.393136 -1.363041e-05 1.348342e-03 1.813272e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 614 - CG1_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.353746e-05 ; 0.392912 -1.353746e-05 1.609967e-03 2.795318e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 615 - CG1_Lyso_78 CA_Lyso_81 1 0.000000e+00 9.782193e-05 ; 0.463308 -9.782193e-05 7.311607e-03 9.303667e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 630 - CG1_Lyso_78 CB_Lyso_81 1 6.001788e-03 6.604816e-05 ; 0.471625 1.363454e-01 1.043936e-01 7.366035e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 631 - CG1_Lyso_78 CG_Lyso_81 1 0.000000e+00 6.622675e-06 ; 0.370186 -6.622675e-06 2.194322e-03 2.966062e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 632 - CG1_Lyso_78 ND2_Lyso_81 1 0.000000e+00 7.704488e-06 ; 0.374883 -7.704488e-06 1.196530e-03 5.021517e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 605 634 - CG1_Lyso_78 CA_Lyso_84 1 1.707946e-02 2.405963e-04 ; 0.491438 3.031094e-01 4.880433e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 652 - CG1_Lyso_78 CB_Lyso_84 1 4.251540e-03 1.334857e-05 ; 0.382661 3.385304e-01 9.718277e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 653 - CG1_Lyso_78 CG_Lyso_84 1 9.168060e-03 6.212805e-05 ; 0.435012 3.382261e-01 9.660944e-01 4.492400e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 654 - CG1_Lyso_78 CD1_Lyso_84 1 3.088758e-03 7.097389e-06 ; 0.363261 3.360542e-01 9.261417e-01 5.003150e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 655 - CG1_Lyso_78 CD2_Lyso_84 1 3.022935e-03 8.068273e-06 ; 0.372442 2.831502e-01 3.310567e-01 5.003350e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 656 - CG1_Lyso_78 C_Lyso_84 1 3.618785e-03 1.787219e-05 ; 0.412670 1.831841e-01 4.738995e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 657 - CG1_Lyso_78 O_Lyso_84 1 1.375555e-03 4.036993e-06 ; 0.378382 1.171757e-01 1.312938e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 605 658 - CG1_Lyso_78 N_Lyso_85 1 2.192459e-03 1.112629e-05 ; 0.414543 1.080072e-01 1.098540e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 605 659 - CG1_Lyso_78 CA_Lyso_85 1 9.057355e-03 1.292208e-04 ; 0.492480 1.587122e-01 2.944561e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 660 - CG1_Lyso_78 CB_Lyso_85 1 0.000000e+00 1.728729e-05 ; 0.401000 -1.728729e-05 6.094400e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 661 - CG1_Lyso_78 CD_Lyso_85 1 0.000000e+00 2.068488e-05 ; 0.407041 -2.068488e-05 1.422500e-04 2.232225e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 663 - CG1_Lyso_78 C_Lyso_85 1 0.000000e+00 9.981967e-06 ; 0.383061 -9.981967e-06 2.985250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 666 - CG1_Lyso_78 CB_Lyso_87 1 0.000000e+00 4.423355e-05 ; 0.433657 -4.423355e-05 1.018000e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 677 - CG1_Lyso_78 CG2_Lyso_87 1 0.000000e+00 2.622914e-05 ; 0.415176 -2.622914e-05 2.900000e-07 2.501950e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 679 - CG1_Lyso_78 N_Lyso_88 1 0.000000e+00 5.565204e-06 ; 0.364858 -5.565204e-06 4.499250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 605 682 - CG1_Lyso_78 CA_Lyso_88 1 8.889243e-03 1.453505e-04 ; 0.503801 1.359105e-01 1.889990e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 683 - CG1_Lyso_78 CB_Lyso_88 1 9.779721e-03 8.060371e-05 ; 0.449440 2.966456e-01 4.303988e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 684 - CG1_Lyso_78 CG_Lyso_88 1 6.509704e-03 3.888774e-05 ; 0.425966 2.724268e-01 2.687465e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 685 - CG1_Lyso_78 CD1_Lyso_88 1 5.698966e-03 2.768003e-05 ; 0.411524 2.933360e-01 4.035728e-01 7.751000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 686 - CG1_Lyso_78 CD2_Lyso_88 1 5.698966e-03 2.768003e-05 ; 0.411524 2.933360e-01 4.035728e-01 7.751000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 687 - CG1_Lyso_78 CE1_Lyso_88 1 7.535958e-03 5.242440e-05 ; 0.436917 2.708217e-01 2.604882e-01 2.499375e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 688 - CG1_Lyso_78 CE2_Lyso_88 1 7.535958e-03 5.242440e-05 ; 0.436917 2.708217e-01 2.604882e-01 2.499375e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 689 - CG1_Lyso_78 CZ_Lyso_88 1 6.906936e-03 5.803898e-05 ; 0.450892 2.054902e-01 7.312428e-02 1.660000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 690 - CG1_Lyso_78 OH_Lyso_88 1 0.000000e+00 2.830629e-06 ; 0.344871 -2.830629e-06 1.202492e-03 1.659500e-05 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 605 691 - CG1_Lyso_78 CA_Lyso_99 1 1.708572e-02 3.369616e-04 ; 0.519786 2.165838e-01 9.072930e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 769 - CG1_Lyso_78 CB_Lyso_99 1 9.880512e-03 1.049880e-04 ; 0.468878 2.324658e-01 1.235582e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 770 - CG1_Lyso_78 C_Lyso_99 1 7.021296e-03 5.719298e-05 ; 0.448560 2.154923e-01 8.882394e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 771 - CG1_Lyso_78 O_Lyso_99 1 3.077227e-03 1.403413e-05 ; 0.407228 1.686839e-01 3.574634e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 605 772 - CG1_Lyso_78 N_Lyso_100 1 4.253047e-03 2.955332e-05 ; 0.436835 1.530150e-01 2.635772e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 605 773 - CG1_Lyso_78 CA_Lyso_100 1 1.637260e-02 2.201176e-04 ; 0.487629 3.044534e-01 5.009659e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 774 - CG1_Lyso_78 CB_Lyso_100 1 2.032391e-02 3.962179e-04 ; 0.518785 2.606276e-01 2.136479e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 775 - CG1_Lyso_78 CG1_Lyso_100 1 1.268175e-02 1.295870e-04 ; 0.465833 3.102681e-01 5.609364e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 776 - CG1_Lyso_78 CD_Lyso_100 1 3.159668e-03 8.428497e-06 ; 0.372407 2.961234e-01 4.260504e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 778 - CG1_Lyso_78 C_Lyso_100 1 0.000000e+00 8.782594e-06 ; 0.378997 -8.782594e-06 1.043950e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 779 - CG1_Lyso_78 CA_Lyso_103 1 2.188512e-02 4.392290e-04 ; 0.521303 2.726132e-01 2.697224e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 798 - CG1_Lyso_78 CB_Lyso_103 1 6.446944e-03 3.064664e-05 ; 0.410051 3.390509e-01 9.817130e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 799 - CG1_Lyso_78 CG1_Lyso_103 1 4.601028e-03 1.574821e-05 ; 0.388206 3.360612e-01 9.262689e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 800 - CG1_Lyso_78 CG2_Lyso_103 1 2.658160e-03 5.203247e-06 ; 0.353684 3.394906e-01 9.901432e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 801 - CG1_Lyso_78 CA_Lyso_108 1 1.987641e-02 3.614144e-04 ; 0.512796 2.732816e-01 2.732507e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 837 - CG1_Lyso_78 CB_Lyso_108 1 7.472633e-03 5.056548e-05 ; 0.434907 2.760789e-01 2.885257e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 838 - CG1_Lyso_78 CG_Lyso_108 1 5.611505e-03 2.540519e-05 ; 0.406731 3.098677e-01 5.565861e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 605 839 - CG1_Lyso_78 CD_Lyso_108 1 4.891949e-03 2.392562e-05 ; 0.412000 2.500580e-01 1.739553e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 840 - CG1_Lyso_78 OE1_Lyso_108 1 1.462710e-03 2.994057e-06 ; 0.356328 1.786472e-01 4.338823e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 605 841 - CG1_Lyso_78 OE2_Lyso_108 1 1.462710e-03 2.994057e-06 ; 0.356328 1.786472e-01 4.338823e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 605 842 - CG1_Lyso_78 C_Lyso_108 1 0.000000e+00 1.129141e-05 ; 0.387016 -1.129141e-05 7.610000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 605 843 - CG1_Lyso_78 CA_Lyso_111 1 0.000000e+00 4.365263e-05 ; 0.433179 -4.365263e-05 1.148625e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 857 - CG1_Lyso_78 CB_Lyso_111 1 8.126700e-03 1.127058e-04 ; 0.490161 1.464948e-01 2.321905e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 605 858 - CG1_Lyso_78 CG1_Lyso_111 1 3.839856e-03 2.379679e-05 ; 0.428582 1.549001e-01 2.734179e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 859 - CG1_Lyso_78 CG2_Lyso_111 1 3.309263e-03 1.764454e-05 ; 0.417971 1.551644e-01 2.748268e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 860 - CG1_Lyso_78 CD1_Lyso_118 1 0.000000e+00 1.493118e-05 ; 0.396133 -1.493118e-05 1.898500e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 908 - CG1_Lyso_78 CD2_Lyso_118 1 0.000000e+00 1.547756e-05 ; 0.397321 -1.547756e-05 1.387475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 605 909 - CG2_Lyso_78 O_Lyso_78 1 0.000000e+00 2.853213e-06 ; 0.345100 -2.853213e-06 9.999972e-01 9.372269e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 606 609 - CG2_Lyso_78 N_Lyso_79 1 0.000000e+00 3.694863e-06 ; 0.352614 -3.694863e-06 9.999979e-01 9.858589e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 606 610 - CG2_Lyso_78 CA_Lyso_79 1 0.000000e+00 1.923594e-05 ; 0.404585 -1.923594e-05 1.000000e+00 8.416779e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 611 - CG2_Lyso_78 CB_Lyso_79 1 0.000000e+00 2.132017e-05 ; 0.408068 -2.132017e-05 8.072297e-01 2.298434e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 612 - CG2_Lyso_78 CG_Lyso_79 1 2.494569e-03 1.346020e-05 ; 0.418803 1.155791e-01 9.783779e-01 1.033804e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 613 - CG2_Lyso_78 CD1_Lyso_79 1 1.030333e-03 3.227716e-06 ; 0.382519 8.222424e-02 9.682143e-02 1.956978e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 614 - CG2_Lyso_78 CD2_Lyso_79 1 2.615268e-03 1.077416e-05 ; 0.400385 1.587045e-01 7.725192e-01 3.528955e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 615 - CG2_Lyso_78 C_Lyso_79 1 0.000000e+00 7.098704e-06 ; 0.372333 -7.098704e-06 1.784225e-04 4.434712e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 616 - CG2_Lyso_78 CA_Lyso_81 1 0.000000e+00 1.471952e-05 ; 0.395662 -1.471952e-05 2.678995e-03 2.407662e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 630 - CG2_Lyso_78 CB_Lyso_81 1 0.000000e+00 1.357026e-04 ; 0.476119 -1.357026e-04 5.594029e-02 1.545720e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 631 - CG2_Lyso_78 CG_Lyso_81 1 0.000000e+00 7.210079e-06 ; 0.372816 -7.210079e-06 1.924250e-05 1.038387e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 632 - CG2_Lyso_78 CA_Lyso_84 1 9.395891e-03 6.541274e-05 ; 0.436972 3.374066e-01 9.508208e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 652 - CG2_Lyso_78 CB_Lyso_84 1 3.186997e-03 7.502624e-06 ; 0.364730 3.384465e-01 9.702437e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 653 - CG2_Lyso_78 CG_Lyso_84 1 7.549070e-03 4.249982e-05 ; 0.421776 3.352276e-01 9.113753e-01 4.173725e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 654 - CG2_Lyso_78 CD1_Lyso_84 1 7.203240e-03 4.020616e-05 ; 0.421173 3.226288e-01 7.133454e-01 2.973825e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 655 - CG2_Lyso_78 CD2_Lyso_84 1 2.857668e-03 8.502060e-06 ; 0.379244 2.401262e-01 1.434047e-01 2.501725e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 656 - CG2_Lyso_78 C_Lyso_84 1 3.685296e-03 1.011175e-05 ; 0.374161 3.357827e-01 9.212663e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 657 - CG2_Lyso_78 O_Lyso_84 1 2.382142e-03 4.430913e-06 ; 0.350688 3.201710e-01 6.800544e-01 2.500125e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 606 658 - CG2_Lyso_78 N_Lyso_85 1 3.930306e-03 1.184763e-05 ; 0.380073 3.259577e-01 7.610491e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 606 659 - CG2_Lyso_78 CA_Lyso_85 1 6.190543e-03 2.830816e-05 ; 0.407409 3.384432e-01 9.701817e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 660 - CG2_Lyso_78 CB_Lyso_85 1 1.082019e-02 9.861769e-05 ; 0.457039 2.967939e-01 4.316421e-01 2.500375e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 661 - CG2_Lyso_78 CG_Lyso_85 1 7.283286e-03 6.843542e-05 ; 0.459366 1.937822e-01 5.823540e-02 4.918750e-05 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 662 - CG2_Lyso_78 CD_Lyso_85 1 3.106958e-03 1.557904e-05 ; 0.413715 1.549066e-01 2.734527e-02 5.001500e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 663 - CG2_Lyso_78 NZ_Lyso_85 1 0.000000e+00 6.142822e-06 ; 0.367873 -6.142822e-06 1.846075e-04 5.115250e-04 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 606 665 - CG2_Lyso_78 C_Lyso_85 1 5.467868e-03 4.485444e-05 ; 0.449088 1.666367e-01 3.435126e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 666 - CG2_Lyso_78 CA_Lyso_87 1 0.000000e+00 5.401738e-05 ; 0.440938 -5.401738e-05 2.925000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 676 - CG2_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.589446e-05 ; 0.414732 -2.589446e-05 7.376300e-04 2.500775e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 677 - CG2_Lyso_78 CG1_Lyso_87 1 0.000000e+00 1.225482e-05 ; 0.389666 -1.225482e-05 8.060000e-05 2.499025e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 678 - CG2_Lyso_78 CG2_Lyso_87 1 0.000000e+00 1.265058e-05 ; 0.390699 -1.265058e-05 5.944750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 679 - CG2_Lyso_78 N_Lyso_88 1 3.311220e-03 2.267663e-05 ; 0.435778 1.208753e-01 1.410871e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 606 682 - CG2_Lyso_78 CA_Lyso_88 1 1.176739e-02 1.022154e-04 ; 0.453391 3.386754e-01 9.745718e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 683 - CG2_Lyso_78 CB_Lyso_88 1 1.421029e-03 1.485044e-06 ; 0.318559 3.399433e-01 9.988974e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 684 - CG2_Lyso_78 CG_Lyso_88 1 1.246873e-03 1.143176e-06 ; 0.311684 3.399939e-01 9.998808e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 685 - CG2_Lyso_78 CD1_Lyso_88 1 1.597341e-03 1.877601e-06 ; 0.324864 3.397282e-01 9.947295e-01 1.250875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 686 - CG2_Lyso_78 CD2_Lyso_88 1 1.597341e-03 1.877601e-06 ; 0.324864 3.397282e-01 9.947295e-01 1.250875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 687 - CG2_Lyso_78 CE1_Lyso_88 1 3.010932e-03 6.757557e-06 ; 0.361839 3.353916e-01 9.142863e-01 2.501025e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 688 - CG2_Lyso_78 CE2_Lyso_88 1 3.010932e-03 6.757557e-06 ; 0.361839 3.353916e-01 9.142863e-01 2.501025e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 689 - CG2_Lyso_78 CZ_Lyso_88 1 3.874428e-03 1.140062e-05 ; 0.378547 3.291748e-01 8.101783e-01 2.498850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 690 - CG2_Lyso_78 OH_Lyso_88 1 2.159807e-03 6.573007e-06 ; 0.380678 1.774214e-01 4.236625e-02 2.501900e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 606 691 - CG2_Lyso_78 CA_Lyso_99 1 0.000000e+00 3.333568e-05 ; 0.423554 -3.333568e-05 9.284500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 769 - CG2_Lyso_78 CB_Lyso_99 1 4.747187e-03 5.162941e-05 ; 0.470699 1.091228e-01 1.122631e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 770 - CG2_Lyso_78 CG1_Lyso_100 1 3.841024e-03 2.243493e-05 ; 0.424372 1.644028e-01 3.289105e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 776 - CG2_Lyso_78 CG2_Lyso_100 1 0.000000e+00 1.144688e-05 ; 0.387457 -1.144688e-05 1.500450e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 777 - CG2_Lyso_78 CD_Lyso_100 1 2.404836e-03 6.421687e-06 ; 0.372472 2.251447e-01 1.071628e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 778 - CG2_Lyso_78 CG1_Lyso_103 1 0.000000e+00 8.898442e-06 ; 0.379411 -8.898442e-06 1.065410e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 800 - CG2_Lyso_78 CG2_Lyso_103 1 4.026144e-03 3.927492e-05 ; 0.462244 1.031819e-01 1.000151e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 801 - CG2_Lyso_78 CA_Lyso_108 1 0.000000e+00 3.966520e-05 ; 0.429735 -3.966520e-05 1.592750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 837 - CG2_Lyso_78 CB_Lyso_108 1 0.000000e+00 1.299843e-05 ; 0.391583 -1.299843e-05 5.756350e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 606 838 - CG2_Lyso_78 CD_Lyso_108 1 0.000000e+00 7.020238e-06 ; 0.371988 -7.020238e-06 5.431500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 606 840 - CG2_Lyso_78 CB_Lyso_111 1 0.000000e+00 2.877680e-05 ; 0.418395 -2.877680e-05 3.305175e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 606 858 - CG2_Lyso_78 CG1_Lyso_111 1 0.000000e+00 1.180527e-05 ; 0.388454 -1.180527e-05 1.138950e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 859 - CG2_Lyso_78 CG2_Lyso_111 1 0.000000e+00 1.032212e-05 ; 0.384132 -1.032212e-05 3.564050e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 860 - CG2_Lyso_78 CD1_Lyso_118 1 0.000000e+00 1.288158e-05 ; 0.391289 -1.288158e-05 4.977000e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 606 908 - CD_Lyso_78 C_Lyso_78 1 0.000000e+00 3.345978e-05 ; 0.423685 -3.345978e-05 7.851659e-01 9.485944e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 608 - CD_Lyso_78 O_Lyso_78 1 0.000000e+00 1.520682e-05 ; 0.396737 -1.520682e-05 8.904520e-02 2.222395e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 607 609 - CD_Lyso_78 N_Lyso_79 1 0.000000e+00 4.981904e-06 ; 0.361507 -4.981904e-06 2.348475e-04 2.439391e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 610 - CD_Lyso_78 CA_Lyso_79 1 0.000000e+00 3.043319e-05 ; 0.420351 -3.043319e-05 1.046475e-04 1.526832e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 611 - CD_Lyso_78 CG_Lyso_79 1 0.000000e+00 2.069204e-05 ; 0.407052 -2.069204e-05 2.648750e-04 2.927499e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 613 - CD_Lyso_78 CD1_Lyso_79 1 0.000000e+00 2.206931e-05 ; 0.409244 -2.206931e-05 1.433350e-04 6.074835e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 614 - CD_Lyso_78 CD2_Lyso_79 1 0.000000e+00 6.300297e-06 ; 0.368649 -6.300297e-06 1.713125e-04 8.886220e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 615 - CD_Lyso_78 CA_Lyso_81 1 0.000000e+00 7.040427e-05 ; 0.450782 -7.040427e-05 8.934657e-03 8.985445e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 630 - CD_Lyso_78 CB_Lyso_81 1 2.796684e-03 1.584523e-05 ; 0.422224 1.234037e-01 8.708048e-02 7.902668e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 631 - CD_Lyso_78 CG_Lyso_81 1 1.700575e-03 9.498567e-06 ; 0.421221 7.611555e-02 2.042004e-02 4.647925e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 632 - CD_Lyso_78 OD1_Lyso_81 1 0.000000e+00 2.607004e-06 ; 0.342514 -2.607004e-06 7.720750e-05 6.494265e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 607 633 - CD_Lyso_78 ND2_Lyso_81 1 0.000000e+00 8.564074e-06 ; 0.378202 -8.564074e-06 2.019590e-02 6.455947e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 607 634 - CD_Lyso_78 CA_Lyso_84 1 1.102604e-02 1.245462e-04 ; 0.473680 2.440329e-01 1.547232e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 652 - CD_Lyso_78 CB_Lyso_84 1 2.811308e-03 6.710588e-06 ; 0.365574 2.944396e-01 4.123267e-01 9.100000e-07 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 653 - CD_Lyso_78 CG_Lyso_84 1 5.460695e-03 2.485169e-05 ; 0.407085 2.999715e-01 4.591540e-01 1.177345e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 654 - CD_Lyso_78 CD1_Lyso_84 1 1.930759e-03 2.946761e-06 ; 0.339315 3.162650e-01 6.303141e-01 6.554950e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 655 - CD_Lyso_78 CD2_Lyso_84 1 3.020133e-03 9.001515e-06 ; 0.379357 2.533240e-01 1.853615e-01 4.997700e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 656 - CD_Lyso_78 C_Lyso_84 1 3.906257e-03 2.674644e-05 ; 0.435764 1.426250e-01 2.153593e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 657 - CD_Lyso_78 N_Lyso_85 1 0.000000e+00 3.228513e-06 ; 0.348672 -3.228513e-06 4.172325e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 659 - CD_Lyso_78 CA_Lyso_87 1 0.000000e+00 3.458832e-05 ; 0.424858 -3.458832e-05 6.550000e-05 2.497600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 676 - CD_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.691706e-05 ; 0.416072 -2.691706e-05 5.548125e-04 4.702700e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 677 - CD_Lyso_78 CG1_Lyso_87 1 0.000000e+00 1.479768e-05 ; 0.395837 -1.479768e-05 1.140000e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 678 - CD_Lyso_78 N_Lyso_88 1 0.000000e+00 3.430668e-06 ; 0.350441 -3.430668e-06 2.563075e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 682 - CD_Lyso_78 CA_Lyso_88 1 9.275106e-03 1.338137e-04 ; 0.493398 1.607226e-01 3.061955e-02 8.221750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 683 - CD_Lyso_78 CB_Lyso_88 1 7.906817e-03 5.432346e-05 ; 0.436011 2.877107e-01 3.617558e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 684 - CD_Lyso_78 CG_Lyso_88 1 5.496659e-03 2.532041e-05 ; 0.407908 2.983094e-01 4.445512e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 685 - CD_Lyso_78 CD1_Lyso_88 1 2.442121e-03 4.966455e-06 ; 0.355943 3.002117e-01 4.613041e-01 1.250600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 686 - CD_Lyso_78 CD2_Lyso_88 1 2.442121e-03 4.966455e-06 ; 0.355943 3.002117e-01 4.613041e-01 1.250600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 687 - CD_Lyso_78 CE1_Lyso_88 1 2.428943e-03 4.924987e-06 ; 0.355766 2.994813e-01 4.547978e-01 2.470875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 688 - CD_Lyso_78 CE2_Lyso_88 1 2.428943e-03 4.924987e-06 ; 0.355766 2.994813e-01 4.547978e-01 2.470875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 689 - CD_Lyso_78 CZ_Lyso_88 1 4.733704e-03 1.887276e-05 ; 0.398204 2.968292e-01 4.319386e-01 3.973000e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 690 - CD_Lyso_78 OH_Lyso_88 1 2.014719e-03 4.956107e-06 ; 0.367413 2.047521e-01 7.208225e-02 4.588350e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 607 691 - CD_Lyso_78 CD1_Lyso_91 1 0.000000e+00 1.668483e-05 ; 0.399816 -1.668483e-05 2.670000e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 712 - CD_Lyso_78 CA_Lyso_96 1 0.000000e+00 2.867242e-05 ; 0.418269 -2.867242e-05 3.402675e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 748 - CD_Lyso_78 CA_Lyso_99 1 1.175408e-02 1.110869e-04 ; 0.459811 3.109242e-01 5.681385e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 769 - CD_Lyso_78 CB_Lyso_99 1 4.754651e-03 1.815520e-05 ; 0.395349 3.112980e-01 5.722828e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 770 - CD_Lyso_78 C_Lyso_99 1 3.482964e-03 9.640453e-06 ; 0.374707 3.145869e-01 6.100782e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 771 - CD_Lyso_78 O_Lyso_99 1 2.299623e-03 4.634262e-06 ; 0.355403 2.852808e-01 3.450603e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 607 772 - CD_Lyso_78 N_Lyso_100 1 2.590148e-03 5.422103e-06 ; 0.357663 3.093296e-01 5.507919e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 773 - CD_Lyso_78 CA_Lyso_100 1 3.270315e-03 8.075053e-06 ; 0.367643 3.311111e-01 8.412657e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 774 - CD_Lyso_78 CB_Lyso_100 1 6.704393e-03 3.438965e-05 ; 0.415284 3.267618e-01 7.730417e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 775 - CD_Lyso_78 CG1_Lyso_100 1 1.988373e-03 2.985830e-06 ; 0.338398 3.310324e-01 8.399788e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 776 - CD_Lyso_78 CG2_Lyso_100 1 6.764941e-03 4.235189e-05 ; 0.429307 2.701439e-01 2.570773e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 777 - CD_Lyso_78 CD_Lyso_100 1 1.786098e-03 2.412704e-06 ; 0.332481 3.305570e-01 8.322499e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 778 - CD_Lyso_78 C_Lyso_100 1 6.145521e-03 4.405143e-05 ; 0.439103 2.143371e-01 8.685085e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 779 - CD_Lyso_78 N_Lyso_103 1 0.000000e+00 4.046986e-06 ; 0.355299 -4.046986e-06 5.802250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 797 - CD_Lyso_78 CA_Lyso_103 1 1.945875e-02 3.226271e-04 ; 0.504969 2.934061e-01 4.041230e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 798 - CD_Lyso_78 CB_Lyso_103 1 4.856201e-03 1.735333e-05 ; 0.391004 3.397429e-01 9.950123e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 799 - CD_Lyso_78 CG1_Lyso_103 1 3.714578e-03 1.030164e-05 ; 0.374829 3.348516e-01 9.047355e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 800 - CD_Lyso_78 CG2_Lyso_103 1 2.476240e-03 4.512868e-06 ; 0.349497 3.396822e-01 9.938395e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 801 - CD_Lyso_78 CA_Lyso_107 1 0.000000e+00 2.252698e-05 ; 0.409945 -2.252698e-05 2.427500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 833 - CD_Lyso_78 C_Lyso_107 1 0.000000e+00 5.860626e-06 ; 0.366434 -5.860626e-06 2.750625e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 834 - CD_Lyso_78 CA_Lyso_108 1 5.769001e-03 3.623299e-05 ; 0.429537 2.296345e-01 1.169393e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 837 - CD_Lyso_78 CB_Lyso_108 1 2.906369e-03 9.257992e-06 ; 0.383584 2.280997e-01 1.135010e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 838 - CD_Lyso_78 CG_Lyso_108 1 2.385430e-03 5.510940e-06 ; 0.363588 2.581355e-01 2.035413e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 607 839 - CD_Lyso_78 CD_Lyso_108 1 2.034044e-03 5.004010e-06 ; 0.367417 2.067010e-01 7.486646e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 607 840 - CD_Lyso_78 OE1_Lyso_108 1 6.161628e-04 6.369822e-07 ; 0.317984 1.490060e-01 2.438098e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 607 841 - CD_Lyso_78 OE2_Lyso_108 1 6.161628e-04 6.369822e-07 ; 0.317984 1.490060e-01 2.438098e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 607 842 - CD_Lyso_78 O_Lyso_108 1 0.000000e+00 1.761747e-06 ; 0.331509 -1.761747e-06 4.331175e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 607 844 - CD_Lyso_78 CB_Lyso_111 1 6.807629e-03 5.634192e-05 ; 0.449752 2.056364e-01 7.333255e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 858 - CD_Lyso_78 CG1_Lyso_111 1 2.400047e-03 7.277714e-06 ; 0.380448 1.978721e-01 6.305601e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 859 - CD_Lyso_78 CG2_Lyso_111 1 2.029976e-03 5.739075e-06 ; 0.376032 1.795064e-01 4.411923e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 860 - CD_Lyso_78 N_Lyso_112 1 0.000000e+00 4.120057e-06 ; 0.355829 -4.120057e-06 4.865250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 607 863 - CD_Lyso_78 CA_Lyso_112 1 0.000000e+00 3.555657e-05 ; 0.425837 -3.555657e-05 5.001750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 864 - CD_Lyso_78 CB_Lyso_112 1 0.000000e+00 1.287578e-05 ; 0.391274 -1.287578e-05 4.999250e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 865 - CD_Lyso_78 CG_Lyso_118 1 0.000000e+00 2.673695e-05 ; 0.415840 -2.673695e-05 5.833550e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 607 907 - CD_Lyso_78 CD2_Lyso_118 1 0.000000e+00 9.786712e-06 ; 0.382431 -9.786712e-06 5.380150e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 607 909 - C_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.909652e-05 ; 0.404340 -1.909652e-05 1.000000e+00 9.999878e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 613 - C_Lyso_78 CD1_Lyso_79 1 0.000000e+00 6.796009e-06 ; 0.370983 -6.796009e-06 7.386549e-02 4.370524e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 608 614 - C_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.322080e-05 ; 0.392137 -1.322080e-05 9.241250e-01 6.124310e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 608 615 - C_Lyso_78 O_Lyso_79 1 0.000000e+00 9.931772e-06 ; 0.382900 -9.931772e-06 9.801342e-01 9.329157e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 608 617 - C_Lyso_78 N_Lyso_80 1 0.000000e+00 4.878818e-07 ; 0.297870 -4.878818e-07 9.999985e-01 9.681017e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 608 618 - C_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.608031e-06 ; 0.351916 -3.608031e-06 1.000000e+00 8.040459e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 619 - C_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.275074e-05 ; 0.390956 -1.275074e-05 3.766157e-01 2.044135e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 620 - C_Lyso_78 CG_Lyso_80 1 0.000000e+00 5.121985e-05 ; 0.438989 -5.121985e-05 4.655324e-02 1.667948e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 621 - C_Lyso_78 CD_Lyso_80 1 0.000000e+00 8.389671e-06 ; 0.377554 -8.389671e-06 8.225000e-06 3.125268e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 622 - C_Lyso_78 C_Lyso_80 1 3.625180e-03 1.742044e-05 ; 0.410792 1.885994e-01 9.511744e-01 2.429598e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 627 - C_Lyso_78 N_Lyso_81 1 1.828784e-03 2.725385e-06 ; 0.337970 3.067870e-01 9.994581e-01 2.564140e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 608 629 - C_Lyso_78 CA_Lyso_81 1 5.599910e-03 2.747886e-05 ; 0.412227 2.853011e-01 9.997678e-01 3.895160e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 630 - C_Lyso_78 CB_Lyso_81 1 4.072857e-03 1.372718e-05 ; 0.387210 3.021043e-01 9.939949e-01 2.793227e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 631 - C_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.503037e-06 ; 0.351051 -3.503037e-06 1.346775e-04 5.111450e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 632 - C_Lyso_78 C_Lyso_81 1 6.620626e-03 4.325572e-05 ; 0.432372 2.533346e-01 1.853997e-01 1.965150e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 635 - C_Lyso_78 O_Lyso_81 1 3.764760e-03 1.280288e-05 ; 0.387789 2.767624e-01 2.923861e-01 4.140650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 608 636 - C_Lyso_78 CA_Lyso_84 1 1.356667e-02 1.416050e-04 ; 0.467485 3.249437e-01 7.461899e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 652 - C_Lyso_78 CB_Lyso_84 1 5.049802e-03 1.901549e-05 ; 0.394432 3.352596e-01 9.119416e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 653 - C_Lyso_78 CG_Lyso_84 1 1.324643e-02 1.458910e-04 ; 0.471688 3.006833e-01 4.655539e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 654 - C_Lyso_78 CD1_Lyso_84 1 7.245516e-03 4.905636e-05 ; 0.434948 2.675366e-01 2.443686e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 608 655 - C_Lyso_78 CD2_Lyso_84 1 3.530103e-03 2.113319e-05 ; 0.426118 1.474177e-01 2.363949e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 608 656 - C_Lyso_78 C_Lyso_84 1 6.522974e-03 3.565785e-05 ; 0.419712 2.983158e-01 4.446063e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 657 - C_Lyso_78 O_Lyso_84 1 0.000000e+00 1.001215e-06 ; 0.316260 -1.001215e-06 3.338775e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 608 658 - C_Lyso_78 N_Lyso_85 1 4.046209e-03 1.250765e-05 ; 0.381670 3.272357e-01 7.801986e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 608 659 - C_Lyso_78 CA_Lyso_85 1 6.515480e-03 3.123256e-05 ; 0.410623 3.398015e-01 9.961479e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 608 660 - C_Lyso_78 CB_Lyso_85 1 6.210151e-03 2.855842e-05 ; 0.407792 3.376060e-01 9.545152e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 661 - C_Lyso_78 CG_Lyso_85 1 7.539583e-03 5.180357e-05 ; 0.436016 2.743311e-01 2.788845e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 662 - C_Lyso_78 CD_Lyso_85 1 5.788344e-03 3.789055e-05 ; 0.432510 2.210639e-01 9.898779e-02 2.501100e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 663 - C_Lyso_78 CB_Lyso_88 1 5.143241e-03 5.010142e-05 ; 0.462135 1.319969e-01 1.751496e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 684 - C_Lyso_78 CG_Lyso_88 1 0.000000e+00 2.774057e-06 ; 0.344291 -2.774057e-06 8.605725e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 685 - C_Lyso_78 CD1_Lyso_88 1 0.000000e+00 2.693512e-06 ; 0.343447 -2.693512e-06 1.056297e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 686 - C_Lyso_78 CD2_Lyso_88 1 0.000000e+00 2.693512e-06 ; 0.343447 -2.693512e-06 1.056297e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 687 - C_Lyso_78 CE1_Lyso_88 1 0.000000e+00 3.586306e-06 ; 0.351739 -3.586306e-06 1.089650e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 688 - C_Lyso_78 CE2_Lyso_88 1 0.000000e+00 3.586306e-06 ; 0.351739 -3.586306e-06 1.089650e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 608 689 - C_Lyso_78 CB_Lyso_108 1 0.000000e+00 6.615786e-06 ; 0.370153 -6.615786e-06 1.002157e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 838 - C_Lyso_78 CG_Lyso_108 1 4.642634e-03 4.448510e-05 ; 0.460866 1.211308e-01 1.417896e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 608 839 - C_Lyso_78 OE1_Lyso_108 1 0.000000e+00 1.084835e-06 ; 0.318381 -1.084835e-06 2.222000e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 608 841 - C_Lyso_78 OE2_Lyso_108 1 0.000000e+00 1.084835e-06 ; 0.318381 -1.084835e-06 2.222000e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 608 842 - O_Lyso_78 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 609 - O_Lyso_78 CB_Lyso_79 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998898e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 612 - O_Lyso_78 CG_Lyso_79 1 0.000000e+00 5.060125e-05 ; 0.438544 -5.060125e-05 9.408498e-01 8.732709e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 613 - O_Lyso_78 CD1_Lyso_79 1 0.000000e+00 2.829557e-05 ; 0.417808 -2.829557e-05 2.411954e-02 2.431301e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 609 614 - O_Lyso_78 CD2_Lyso_79 1 0.000000e+00 2.181938e-05 ; 0.408856 -2.181938e-05 2.861810e-01 3.129274e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 609 615 - O_Lyso_78 C_Lyso_79 1 0.000000e+00 7.528911e-07 ; 0.308836 -7.528911e-07 1.000000e+00 9.857108e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 616 - O_Lyso_78 O_Lyso_79 1 0.000000e+00 8.091571e-06 ; 0.376417 -8.091571e-06 9.999859e-01 8.949939e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 609 617 - O_Lyso_78 N_Lyso_80 1 0.000000e+00 6.495518e-07 ; 0.305059 -6.495518e-07 9.997449e-01 6.626291e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 609 618 - O_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.386151e-06 ; 0.350060 -3.386151e-06 9.975535e-01 5.112622e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 619 - O_Lyso_78 CB_Lyso_80 1 0.000000e+00 2.013603e-06 ; 0.335221 -2.013603e-06 2.497645e-03 2.220120e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 620 - O_Lyso_78 CG_Lyso_80 1 0.000000e+00 5.990693e-06 ; 0.367105 -5.990693e-06 5.483350e-04 2.049503e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 621 - O_Lyso_78 C_Lyso_80 1 1.774364e-03 3.828956e-06 ; 0.359479 2.055630e-01 8.955493e-01 1.644771e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 627 - O_Lyso_78 O_Lyso_80 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.427595e-01 6.918869e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 609 628 - O_Lyso_78 N_Lyso_81 1 4.139769e-04 1.563374e-07 ; 0.268853 2.740497e-01 9.963845e-01 4.831383e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 609 629 - O_Lyso_78 CA_Lyso_81 1 1.339616e-03 1.737469e-06 ; 0.330235 2.582162e-01 9.992943e-01 6.592520e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 630 - O_Lyso_78 CB_Lyso_81 1 1.065283e-03 1.066677e-06 ; 0.316297 2.659729e-01 9.936000e-01 5.637210e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 631 - O_Lyso_78 CG_Lyso_81 1 2.138105e-03 8.301997e-06 ; 0.396453 1.376625e-01 1.955488e-02 1.093965e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 632 - O_Lyso_78 OD1_Lyso_81 1 3.322629e-03 2.242959e-05 ; 0.434734 1.230502e-01 1.475887e-01 1.348625e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 609 633 - O_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.011909e-06 ; 0.316540 -1.011909e-06 8.979475e-04 3.954803e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 609 634 - O_Lyso_78 C_Lyso_81 1 2.430019e-03 4.375391e-06 ; 0.348793 3.373980e-01 9.506610e-01 8.746650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 635 - O_Lyso_78 O_Lyso_81 1 6.444452e-04 3.891115e-07 ; 0.290724 2.668320e-01 1.000000e+00 5.579530e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 609 636 - O_Lyso_78 N_Lyso_82 1 0.000000e+00 8.759199e-07 ; 0.312756 -8.759199e-07 5.750000e-06 4.996500e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 609 637 - O_Lyso_78 CA_Lyso_82 1 0.000000e+00 7.625448e-06 ; 0.374561 -7.625448e-06 6.590000e-06 1.655937e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 638 - O_Lyso_78 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 641 - O_Lyso_78 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 650 - O_Lyso_78 CA_Lyso_84 1 4.377733e-03 1.420279e-05 ; 0.384758 3.373377e-01 9.495475e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 652 - O_Lyso_78 CB_Lyso_84 1 1.477299e-03 1.615478e-06 ; 0.320976 3.377349e-01 9.569099e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 653 - O_Lyso_78 CG_Lyso_84 1 6.246759e-03 3.159898e-05 ; 0.414320 3.087283e-01 5.443896e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 654 - O_Lyso_78 CD1_Lyso_84 1 3.644893e-03 1.410788e-05 ; 0.396244 2.354224e-01 1.308699e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 609 655 - O_Lyso_78 CD2_Lyso_84 1 1.327801e-03 3.674890e-06 ; 0.374701 1.199394e-01 1.385426e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 609 656 - O_Lyso_78 C_Lyso_84 1 2.059025e-03 3.176088e-06 ; 0.339916 3.337111e-01 8.848922e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 657 - O_Lyso_78 O_Lyso_84 1 5.540973e-03 2.406988e-05 ; 0.403938 3.188880e-01 6.632986e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 609 658 - O_Lyso_78 N_Lyso_85 1 6.939071e-04 3.545679e-07 ; 0.282748 3.395027e-01 9.903770e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 609 659 - O_Lyso_78 CA_Lyso_85 1 1.494654e-03 1.642722e-06 ; 0.321246 3.399833e-01 9.996759e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 660 - O_Lyso_78 CB_Lyso_85 1 1.459248e-03 1.567357e-06 ; 0.320017 3.396491e-01 9.932002e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 661 - O_Lyso_78 CG_Lyso_85 1 2.353380e-03 4.558959e-06 ; 0.353071 3.037095e-01 4.937718e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 662 - O_Lyso_78 CD_Lyso_85 1 2.556241e-03 7.049386e-06 ; 0.374477 2.317353e-01 1.218155e-01 2.499925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 663 - O_Lyso_78 NZ_Lyso_85 1 0.000000e+00 1.245474e-06 ; 0.322066 -1.245474e-06 4.714750e-05 2.984475e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 609 665 - O_Lyso_78 C_Lyso_85 1 0.000000e+00 8.533752e-07 ; 0.312077 -8.533752e-07 1.088715e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 666 - O_Lyso_78 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 667 - O_Lyso_78 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 674 - O_Lyso_78 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 681 - O_Lyso_78 CA_Lyso_88 1 0.000000e+00 7.674210e-06 ; 0.374760 -7.674210e-06 4.952500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 609 683 - O_Lyso_78 CG_Lyso_88 1 0.000000e+00 1.055872e-06 ; 0.317664 -1.055872e-06 2.156775e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 685 - O_Lyso_78 CD1_Lyso_88 1 0.000000e+00 1.129737e-06 ; 0.319459 -1.129737e-06 1.194900e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 686 - O_Lyso_78 CD2_Lyso_88 1 0.000000e+00 1.129737e-06 ; 0.319459 -1.129737e-06 1.194900e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 609 687 - O_Lyso_78 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 693 - O_Lyso_78 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 698 - O_Lyso_78 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 699 - O_Lyso_78 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 701 - O_Lyso_78 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 707 - O_Lyso_78 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 715 - O_Lyso_78 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 720 - O_Lyso_78 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 721 - O_Lyso_78 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 723 - O_Lyso_78 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 728 - O_Lyso_78 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 735 - O_Lyso_78 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 746 - O_Lyso_78 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 757 - O_Lyso_78 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 762 - O_Lyso_78 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 767 - O_Lyso_78 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 772 - O_Lyso_78 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 780 - O_Lyso_78 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 785 - O_Lyso_78 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 788 - O_Lyso_78 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 796 - O_Lyso_78 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 803 - O_Lyso_78 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 814 - O_Lyso_78 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 820 - O_Lyso_78 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 823 - O_Lyso_78 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 831 - O_Lyso_78 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 835 - O_Lyso_78 CB_Lyso_108 1 0.000000e+00 3.703843e-06 ; 0.352686 -3.703843e-06 5.295000e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 838 - O_Lyso_78 CG_Lyso_108 1 0.000000e+00 2.542168e-06 ; 0.341796 -2.542168e-06 2.391525e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 609 839 - O_Lyso_78 OE1_Lyso_108 1 0.000000e+00 3.421683e-06 ; 0.350364 -3.421683e-06 9.002500e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 609 841 - O_Lyso_78 OE2_Lyso_108 1 0.000000e+00 3.421683e-06 ; 0.350364 -3.421683e-06 9.002500e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 609 842 - O_Lyso_78 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 844 - O_Lyso_78 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 851 - O_Lyso_78 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 855 - O_Lyso_78 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 862 - O_Lyso_78 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 867 - O_Lyso_78 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 871 - O_Lyso_78 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 882 - O_Lyso_78 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 889 - O_Lyso_78 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 894 - O_Lyso_78 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 897 - O_Lyso_78 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 903 - O_Lyso_78 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 911 - O_Lyso_78 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 922 - O_Lyso_78 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 930 - O_Lyso_78 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 938 - O_Lyso_78 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 944 - O_Lyso_78 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 947 - O_Lyso_78 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 953 - O_Lyso_78 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 956 - O_Lyso_78 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 965 - O_Lyso_78 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 976 - O_Lyso_78 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 990 - O_Lyso_78 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 995 - O_Lyso_78 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 996 - O_Lyso_78 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 998 - O_Lyso_78 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1004 - O_Lyso_78 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1005 - O_Lyso_78 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1007 - O_Lyso_78 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1012 - O_Lyso_78 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1017 - O_Lyso_78 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1024 - O_Lyso_78 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1029 - O_Lyso_78 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1032 - O_Lyso_78 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1040 - O_Lyso_78 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1045 - O_Lyso_78 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1054 - O_Lyso_78 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1060 - O_Lyso_78 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1071 - O_Lyso_78 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1085 - O_Lyso_78 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1097 - O_Lyso_78 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1102 - O_Lyso_78 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1105 - O_Lyso_78 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1111 - O_Lyso_78 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1114 - O_Lyso_78 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1121 - O_Lyso_78 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1128 - O_Lyso_78 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1133 - O_Lyso_78 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1136 - O_Lyso_78 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1147 - O_Lyso_78 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1152 - O_Lyso_78 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1161 - O_Lyso_78 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1172 - O_Lyso_78 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1179 - O_Lyso_78 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1187 - O_Lyso_78 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1194 - O_Lyso_78 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1201 - O_Lyso_78 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1206 - O_Lyso_78 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1217 - O_Lyso_78 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1224 - O_Lyso_78 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1228 - O_Lyso_78 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1235 - O_Lyso_78 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1249 - O_Lyso_78 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1254 - O_Lyso_78 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1255 - O_Lyso_78 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1257 - O_Lyso_78 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1262 - O_Lyso_78 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 609 1274 - O_Lyso_78 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1283 - O_Lyso_78 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 609 1284 - N_Lyso_79 CD1_Lyso_79 1 0.000000e+00 4.389901e-06 ; 0.357716 -4.389901e-06 9.999784e-01 9.960047e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 610 614 - N_Lyso_79 CD2_Lyso_79 1 0.000000e+00 7.283965e-06 ; 0.373133 -7.283965e-06 9.979949e-01 8.658426e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 610 615 - N_Lyso_79 CA_Lyso_80 1 0.000000e+00 3.602913e-06 ; 0.351875 -3.602913e-06 9.999987e-01 9.999280e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 610 619 - N_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.277847e-06 ; 0.363249 -5.277847e-06 4.724143e-01 1.976604e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 620 - N_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.730981e-05 ; 0.427548 -3.730981e-05 1.551850e-02 9.438092e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 621 - N_Lyso_79 CD_Lyso_80 1 0.000000e+00 9.820709e-06 ; 0.382542 -9.820709e-06 8.250000e-08 5.198632e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 622 - N_Lyso_79 C_Lyso_80 1 1.769111e-03 9.032077e-06 ; 0.414959 8.662881e-02 2.162476e-01 4.012075e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 627 - N_Lyso_79 N_Lyso_81 1 3.481806e-03 1.085844e-05 ; 0.382232 2.791141e-01 7.198319e-01 3.163050e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 610 629 - N_Lyso_79 CA_Lyso_81 1 1.256190e-02 1.360986e-04 ; 0.470399 2.898660e-01 3.772393e-01 1.227862e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 610 630 - N_Lyso_79 CB_Lyso_81 1 4.990499e-03 3.961231e-05 ; 0.446630 1.571802e-01 2.858134e-02 4.382575e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 631 - N_Lyso_79 O_Lyso_81 1 0.000000e+00 9.241218e-07 ; 0.314155 -9.241218e-07 2.960000e-06 4.830000e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 610 636 - N_Lyso_79 CB_Lyso_84 1 0.000000e+00 3.959272e-06 ; 0.354651 -3.959272e-06 8.081625e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 653 - N_Lyso_79 CG_Lyso_84 1 0.000000e+00 1.140966e-05 ; 0.387352 -1.140966e-05 4.733250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 610 654 - N_Lyso_79 N_Lyso_85 1 0.000000e+00 9.326605e-07 ; 0.314396 -9.326605e-07 8.719825e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 610 659 - N_Lyso_79 CA_Lyso_85 1 1.023481e-02 8.012844e-05 ; 0.445606 3.268229e-01 7.739615e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 610 660 - N_Lyso_79 CB_Lyso_85 1 7.073565e-03 3.907224e-05 ; 0.420441 3.201462e-01 6.797267e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 661 - N_Lyso_79 CG_Lyso_85 1 5.495469e-03 3.040166e-05 ; 0.420548 2.483432e-01 1.682505e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 662 - N_Lyso_79 CD_Lyso_85 1 5.101501e-03 2.835012e-05 ; 0.420865 2.294991e-01 1.166320e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 663 - N_Lyso_79 CE_Lyso_85 1 2.103387e-03 1.124398e-05 ; 0.418151 9.836899e-02 9.107952e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 664 - N_Lyso_79 NZ_Lyso_85 1 0.000000e+00 2.739693e-06 ; 0.343934 -2.739693e-06 6.047500e-06 9.956750e-05 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 610 665 - N_Lyso_79 CB_Lyso_88 1 0.000000e+00 5.049614e-06 ; 0.361914 -5.049614e-06 1.137250e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 610 684 - N_Lyso_79 CG_Lyso_88 1 0.000000e+00 2.288074e-06 ; 0.338810 -2.288074e-06 4.403750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 685 - N_Lyso_79 CD1_Lyso_88 1 0.000000e+00 1.754999e-06 ; 0.331403 -1.754999e-06 4.557475e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 686 - N_Lyso_79 CD2_Lyso_88 1 0.000000e+00 1.754999e-06 ; 0.331403 -1.754999e-06 4.557475e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 687 - N_Lyso_79 CE1_Lyso_88 1 0.000000e+00 1.992964e-06 ; 0.334933 -1.992964e-06 1.605725e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 688 - N_Lyso_79 CE2_Lyso_88 1 0.000000e+00 1.992964e-06 ; 0.334933 -1.992964e-06 1.605725e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 610 689 - CA_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.148799e-05 ; 0.439180 -5.148799e-05 9.999990e-01 9.999952e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 620 - CA_Lyso_79 CG_Lyso_80 1 0.000000e+00 7.116923e-05 ; 0.451188 -7.116923e-05 7.097529e-01 8.489672e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 621 - CA_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.246843e-04 ; 0.472771 -1.246843e-04 4.958737e-02 2.763495e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 622 - CA_Lyso_79 NE_Lyso_80 1 0.000000e+00 2.242942e-06 ; 0.338248 -2.242942e-06 2.278875e-03 9.643105e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 611 623 - CA_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.352247e-05 ; 0.392875 -1.352247e-05 4.125070e-03 5.235525e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 624 - CA_Lyso_79 NH1_Lyso_80 1 0.000000e+00 7.751009e-06 ; 0.375071 -7.751009e-06 3.982020e-03 4.643247e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 611 625 - CA_Lyso_79 NH2_Lyso_80 1 0.000000e+00 7.751009e-06 ; 0.375071 -7.751009e-06 3.982020e-03 4.643247e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 611 626 - CA_Lyso_79 C_Lyso_80 1 0.000000e+00 1.205942e-05 ; 0.389144 -1.205942e-05 9.999944e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 627 - CA_Lyso_79 O_Lyso_80 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 7.942142e-03 6.974963e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 611 628 - CA_Lyso_79 N_Lyso_81 1 0.000000e+00 3.185326e-06 ; 0.348281 -3.185326e-06 9.999801e-01 4.244294e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 611 629 - CA_Lyso_79 CA_Lyso_81 1 0.000000e+00 2.897006e-05 ; 0.418629 -2.897006e-05 9.998374e-01 3.951716e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 630 - CA_Lyso_79 CB_Lyso_81 1 8.053927e-03 1.680075e-04 ; 0.524671 9.652207e-02 6.215635e-01 9.513811e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 631 - CA_Lyso_79 C_Lyso_81 1 6.789491e-03 9.396565e-05 ; 0.489992 1.226437e-01 2.558765e-01 2.356685e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 635 - CA_Lyso_79 O_Lyso_81 1 3.233461e-03 2.408014e-05 ; 0.441908 1.085466e-01 2.412219e-01 2.922391e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 611 636 - CA_Lyso_79 CA_Lyso_82 1 0.000000e+00 4.411592e-05 ; 0.433560 -4.411592e-05 4.543300e-04 2.227387e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 638 - CA_Lyso_79 CA_Lyso_84 1 2.154528e-02 7.306611e-04 ; 0.568932 1.588284e-01 2.951223e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 652 - CA_Lyso_79 CB_Lyso_84 1 1.640787e-02 3.871084e-04 ; 0.535546 1.738648e-01 3.953529e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 653 - CA_Lyso_79 CG_Lyso_84 1 0.000000e+00 7.957475e-05 ; 0.455405 -7.957475e-05 3.270900e-04 2.350850e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 654 - CA_Lyso_79 C_Lyso_84 1 9.472233e-03 1.345396e-04 ; 0.492115 1.667227e-01 3.440878e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 657 - CA_Lyso_79 O_Lyso_84 1 0.000000e+00 9.213180e-06 ; 0.380511 -9.213180e-06 4.275000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 611 658 - CA_Lyso_79 N_Lyso_85 1 1.028404e-02 8.378511e-05 ; 0.448574 3.155736e-01 6.218971e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 611 659 - CA_Lyso_79 CA_Lyso_85 1 7.632491e-03 4.283622e-05 ; 0.421558 3.399864e-01 9.997353e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 660 - CA_Lyso_79 CB_Lyso_85 1 3.265523e-03 7.841417e-06 ; 0.365938 3.399781e-01 9.995749e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 661 - CA_Lyso_79 CG_Lyso_85 1 3.715026e-03 1.014841e-05 ; 0.373886 3.399896e-01 9.997980e-01 1.717500e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 662 - CA_Lyso_79 CD_Lyso_85 1 3.758397e-03 1.039644e-05 ; 0.374668 3.396727e-01 9.936564e-01 7.503875e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 663 - CA_Lyso_79 CE_Lyso_85 1 7.111876e-03 3.800014e-05 ; 0.418119 3.327539e-01 8.685735e-01 9.019350e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 664 - CA_Lyso_79 NZ_Lyso_85 1 7.088588e-03 4.944935e-05 ; 0.437119 2.540381e-01 1.879534e-01 7.498975e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 611 665 - CA_Lyso_79 C_Lyso_85 1 1.027360e-02 1.429750e-04 ; 0.490444 1.845546e-01 4.866990e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 666 - CA_Lyso_79 O_Lyso_85 1 0.000000e+00 4.585142e-06 ; 0.359015 -4.585142e-06 6.765425e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 611 667 - CA_Lyso_79 CA_Lyso_88 1 0.000000e+00 1.021270e-04 ; 0.464974 -1.021270e-04 3.364250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 611 683 - CA_Lyso_79 CB_Lyso_88 1 1.865358e-02 4.093630e-04 ; 0.529124 2.124984e-01 8.380040e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 611 684 - CA_Lyso_79 CD1_Lyso_88 1 9.140367e-03 1.158602e-04 ; 0.482868 1.802740e-01 4.478272e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 686 - CA_Lyso_79 CD2_Lyso_88 1 9.140367e-03 1.158602e-04 ; 0.482868 1.802740e-01 4.478272e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 687 - CA_Lyso_79 CE1_Lyso_88 1 5.553386e-03 7.233725e-05 ; 0.485066 1.065844e-01 1.068563e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 688 - CA_Lyso_79 CE2_Lyso_88 1 5.553386e-03 7.233725e-05 ; 0.485066 1.065844e-01 1.068563e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 689 - CA_Lyso_79 CZ_Lyso_88 1 0.000000e+00 1.647510e-05 ; 0.399395 -1.647510e-05 2.374700e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 611 690 - CB_Lyso_79 CA_Lyso_80 1 0.000000e+00 4.058273e-05 ; 0.430555 -4.058273e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 612 619 - CB_Lyso_79 CB_Lyso_80 1 0.000000e+00 2.268322e-05 ; 0.410181 -2.268322e-05 8.080105e-01 4.895709e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 620 - CB_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.717621e-05 ; 0.427421 -3.717621e-05 2.631074e-01 1.273061e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 621 - CB_Lyso_79 CD_Lyso_80 1 0.000000e+00 3.169648e-05 ; 0.421778 -3.169648e-05 1.416122e-02 2.614753e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 622 - CB_Lyso_79 NE_Lyso_80 1 0.000000e+00 4.036190e-06 ; 0.355220 -4.036190e-06 1.616130e-03 3.088510e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 612 623 - CB_Lyso_79 CZ_Lyso_80 1 0.000000e+00 6.490567e-06 ; 0.369564 -6.490567e-06 3.569750e-03 4.203687e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 624 - CB_Lyso_79 C_Lyso_80 1 0.000000e+00 6.676906e-06 ; 0.370437 -6.676906e-06 1.006065e-03 5.676325e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 627 - CB_Lyso_79 N_Lyso_85 1 0.000000e+00 6.867447e-06 ; 0.371307 -6.867447e-06 4.325000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 612 659 - CB_Lyso_79 CA_Lyso_85 1 1.968080e-02 3.044873e-04 ; 0.499177 3.180216e-01 6.522161e-01 4.570000e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 612 660 - CB_Lyso_79 CB_Lyso_85 1 1.117787e-02 9.489388e-05 ; 0.451662 3.291700e-01 8.101034e-01 6.418250e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 661 - CB_Lyso_79 CG_Lyso_85 1 8.503698e-03 5.412711e-05 ; 0.430495 3.339956e-01 8.898008e-01 5.045100e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 662 - CB_Lyso_79 CD_Lyso_85 1 6.260709e-03 2.975281e-05 ; 0.410032 3.293511e-01 8.129606e-01 7.499025e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 663 - CB_Lyso_79 CE_Lyso_85 1 7.422067e-03 4.368881e-05 ; 0.424920 3.152242e-01 6.176858e-01 7.495475e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 664 - CB_Lyso_79 NZ_Lyso_85 1 5.411597e-03 3.258672e-05 ; 0.426533 2.246726e-01 1.061837e-01 3.011675e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 612 665 - CB_Lyso_79 CB_Lyso_88 1 0.000000e+00 1.647816e-05 ; 0.399401 -1.647816e-05 8.618125e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 612 684 - CB_Lyso_79 CG_Lyso_88 1 0.000000e+00 1.034837e-05 ; 0.384214 -1.034837e-05 2.036500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 685 - CB_Lyso_79 CD1_Lyso_88 1 3.922472e-03 3.848938e-05 ; 0.462697 9.993530e-02 9.389625e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 686 - CB_Lyso_79 CD2_Lyso_88 1 3.922472e-03 3.848938e-05 ; 0.462697 9.993530e-02 9.389625e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 687 - CB_Lyso_79 CE1_Lyso_88 1 3.170920e-03 3.130610e-05 ; 0.463170 8.029369e-02 6.408767e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 688 - CB_Lyso_79 CE2_Lyso_88 1 3.170920e-03 3.130610e-05 ; 0.463170 8.029369e-02 6.408767e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 689 - CB_Lyso_79 CZ_Lyso_88 1 0.000000e+00 9.239456e-06 ; 0.380602 -9.239456e-06 6.480000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 612 690 - CG_Lyso_79 O_Lyso_79 1 0.000000e+00 1.921511e-05 ; 0.404548 -1.921511e-05 9.999951e-01 9.993790e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 613 617 - CG_Lyso_79 N_Lyso_80 1 0.000000e+00 1.196299e-04 ; 0.471144 -1.196299e-04 1.000000e+00 9.999874e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 613 618 - CG_Lyso_79 CA_Lyso_80 1 0.000000e+00 4.891395e-04 ; 0.529809 -4.891395e-04 9.721420e-01 9.944873e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 613 619 - CG_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.917422e-04 ; 0.490034 -1.917422e-04 5.271535e-03 2.126835e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 620 - CG_Lyso_79 CG_Lyso_80 1 0.000000e+00 2.895677e-05 ; 0.418613 -2.895677e-05 4.914392e-03 8.148735e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 621 - CG_Lyso_79 CD_Lyso_80 1 0.000000e+00 2.416105e-05 ; 0.412344 -2.416105e-05 1.029747e-03 2.096029e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 622 - CG_Lyso_79 NE_Lyso_80 1 0.000000e+00 5.306420e-06 ; 0.363413 -5.306420e-06 1.122200e-04 5.681325e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 613 623 - CG_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.694953e-05 ; 0.400341 -1.694953e-05 7.096775e-04 5.111127e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 624 - CG_Lyso_79 NH1_Lyso_80 1 0.000000e+00 8.697505e-06 ; 0.378689 -8.697505e-06 1.340180e-03 3.569862e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 613 625 - CG_Lyso_79 NH2_Lyso_80 1 0.000000e+00 8.697505e-06 ; 0.378689 -8.697505e-06 1.340180e-03 3.569862e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 613 626 - CG_Lyso_79 C_Lyso_80 1 0.000000e+00 2.774908e-05 ; 0.417129 -2.774908e-05 1.005000e-06 2.436969e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 627 - CG_Lyso_79 C_Lyso_84 1 0.000000e+00 2.123981e-05 ; 0.407940 -2.123981e-05 2.125250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 657 - CG_Lyso_79 N_Lyso_85 1 0.000000e+00 8.633198e-06 ; 0.378455 -8.633198e-06 5.340475e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 613 659 - CG_Lyso_79 CA_Lyso_85 1 2.068117e-02 3.231881e-04 ; 0.500012 3.308528e-01 8.370503e-01 3.774200e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 613 660 - CG_Lyso_79 CB_Lyso_85 1 1.513960e-02 1.736433e-04 ; 0.474887 3.299978e-01 8.232488e-01 2.490925e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 661 - CG_Lyso_79 CG_Lyso_85 1 9.199606e-03 6.317762e-05 ; 0.435979 3.349000e-01 9.055880e-01 4.999150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 662 - CG_Lyso_79 CD_Lyso_85 1 6.684470e-03 3.384673e-05 ; 0.414389 3.300329e-01 8.238110e-01 8.939675e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 663 - CG_Lyso_79 CE_Lyso_85 1 5.400539e-03 2.275449e-05 ; 0.401888 3.204402e-01 6.976510e-01 1.372503e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 664 - CG_Lyso_79 NZ_Lyso_85 1 5.110961e-03 2.818443e-05 ; 0.420324 2.317053e-01 1.731897e-01 1.913222e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 613 665 - CG_Lyso_79 C_Lyso_85 1 6.313494e-03 8.998828e-05 ; 0.492402 1.107372e-01 1.158432e-02 2.207675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 666 - CG_Lyso_79 O_Lyso_85 1 3.064338e-03 2.352432e-05 ; 0.444150 9.979209e-02 9.363515e-03 2.501825e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 613 667 - CG_Lyso_79 CA_Lyso_88 1 2.008848e-02 5.755467e-04 ; 0.553166 1.752885e-01 4.064508e-02 1.680500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 613 683 - CG_Lyso_79 CB_Lyso_88 1 1.642816e-02 2.262521e-04 ; 0.489592 2.982120e-01 4.437102e-01 2.500575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 684 - CG_Lyso_79 CG_Lyso_88 1 1.111245e-02 1.025388e-04 ; 0.457980 3.010728e-01 4.690934e-01 2.407675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 685 - CG_Lyso_79 CD1_Lyso_88 1 4.741677e-03 1.866023e-05 ; 0.397342 3.012222e-01 4.704575e-01 1.250000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 686 - CG_Lyso_79 CD2_Lyso_88 1 4.741677e-03 1.866023e-05 ; 0.397342 3.012222e-01 4.704575e-01 1.250000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 687 - CG_Lyso_79 CE1_Lyso_88 1 4.764378e-03 1.891005e-05 ; 0.397907 3.000957e-01 4.602639e-01 2.306925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 688 - CG_Lyso_79 CE2_Lyso_88 1 4.764378e-03 1.891005e-05 ; 0.397907 3.000957e-01 4.602639e-01 2.306925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 689 - CG_Lyso_79 CZ_Lyso_88 1 1.050129e-02 9.316524e-05 ; 0.454990 2.959183e-01 4.243545e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 690 - CG_Lyso_79 OH_Lyso_88 1 5.332274e-03 3.764317e-05 ; 0.437988 1.888334e-01 5.289253e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 613 691 - CG_Lyso_79 CA_Lyso_89 1 1.386851e-02 3.527672e-04 ; 0.542304 1.363049e-01 1.904543e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 613 695 - CG_Lyso_79 CB_Lyso_89 1 6.958744e-03 1.298756e-04 ; 0.515030 9.321247e-02 8.238987e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 613 696 - CG_Lyso_79 CG_Lyso_89 1 4.161068e-03 5.168130e-05 ; 0.481232 8.375604e-02 6.855105e-03 2.497200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 697 - CG_Lyso_79 OD1_Lyso_89 1 2.685731e-03 1.537020e-05 ; 0.422931 1.173236e-01 1.316718e-02 9.137750e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 613 698 - CG_Lyso_79 OD2_Lyso_89 1 2.685731e-03 1.537020e-05 ; 0.422931 1.173236e-01 1.316718e-02 9.137750e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 613 699 - CG_Lyso_79 CZ_Lyso_96 1 0.000000e+00 1.498482e-05 ; 0.396252 -1.498482e-05 5.051925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 613 753 - CD1_Lyso_79 C_Lyso_79 1 0.000000e+00 4.080494e-05 ; 0.430751 -4.080494e-05 9.200392e-01 9.563662e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 616 - CD1_Lyso_79 O_Lyso_79 1 0.000000e+00 3.645573e-06 ; 0.352220 -3.645573e-06 2.291311e-02 1.820333e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 614 617 - CD1_Lyso_79 N_Lyso_80 1 0.000000e+00 7.429282e-06 ; 0.373748 -7.429282e-06 4.709440e-03 3.297601e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 618 - CD1_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.245229e-05 ; 0.409831 -2.245229e-05 3.613687e-03 2.755754e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 614 619 - CD1_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.892702e-05 ; 0.404039 -1.892702e-05 6.320750e-05 2.034695e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 621 - CD1_Lyso_79 NE_Lyso_80 1 0.000000e+00 4.105823e-06 ; 0.355727 -4.105823e-06 5.218000e-05 1.393767e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 623 - CD1_Lyso_79 CZ_Lyso_80 1 0.000000e+00 5.927727e-06 ; 0.366781 -5.927727e-06 4.286600e-04 2.302187e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 624 - CD1_Lyso_79 NH1_Lyso_80 1 0.000000e+00 3.163070e-06 ; 0.348077 -3.163070e-06 6.442900e-04 1.773740e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 625 - CD1_Lyso_79 NH2_Lyso_80 1 0.000000e+00 3.163070e-06 ; 0.348077 -3.163070e-06 6.442900e-04 1.773740e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 626 - CD1_Lyso_79 C_Lyso_84 1 0.000000e+00 7.190474e-06 ; 0.372732 -7.190474e-06 4.280500e-05 2.162375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 657 - CD1_Lyso_79 N_Lyso_85 1 0.000000e+00 3.087030e-06 ; 0.347372 -3.087030e-06 5.867900e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 659 - CD1_Lyso_79 CA_Lyso_85 1 4.495806e-03 2.678640e-05 ; 0.425779 1.886431e-01 5.269720e-02 7.499200e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 614 660 - CD1_Lyso_79 CB_Lyso_85 1 3.405100e-03 1.590165e-05 ; 0.408839 1.822877e-01 4.657110e-02 7.504450e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 661 - CD1_Lyso_79 CG_Lyso_85 1 2.207667e-03 5.670906e-06 ; 0.370072 2.148597e-01 8.773787e-02 3.111475e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 662 - CD1_Lyso_79 CD_Lyso_85 1 2.689618e-03 7.381278e-06 ; 0.374174 2.450133e-01 1.577014e-01 9.951550e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 663 - CD1_Lyso_79 CE_Lyso_85 1 1.813432e-03 3.453563e-06 ; 0.352069 2.380538e-01 1.618605e-01 1.580415e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 664 - CD1_Lyso_79 NZ_Lyso_85 1 1.641740e-03 3.914420e-06 ; 0.365505 1.721397e-01 3.823105e-02 9.995825e-04 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 614 665 - CD1_Lyso_79 CB_Lyso_88 1 4.926255e-03 3.316509e-05 ; 0.434538 1.829332e-01 4.715930e-02 2.496175e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 614 684 - CD1_Lyso_79 CG_Lyso_88 1 3.134293e-03 1.278791e-05 ; 0.399739 1.920523e-01 5.630912e-02 2.498825e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 685 - CD1_Lyso_79 CD1_Lyso_88 1 2.172033e-03 4.593038e-06 ; 0.358266 2.567868e-01 1.982727e-01 1.375600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 686 - CD1_Lyso_79 CD2_Lyso_88 1 2.172033e-03 4.593038e-06 ; 0.358266 2.567868e-01 1.982727e-01 1.375600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 687 - CD1_Lyso_79 CE1_Lyso_88 1 2.446653e-03 5.450041e-06 ; 0.361386 2.745901e-01 2.802926e-01 1.500250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 688 - CD1_Lyso_79 CE2_Lyso_88 1 2.446653e-03 5.450041e-06 ; 0.361386 2.745901e-01 2.802926e-01 1.500250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 689 - CD1_Lyso_79 CZ_Lyso_88 1 3.834974e-03 1.570956e-05 ; 0.400006 2.340458e-01 1.274132e-01 2.496725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 690 - CD1_Lyso_79 OH_Lyso_88 1 1.641190e-03 4.429888e-06 ; 0.373140 1.520074e-01 2.584630e-02 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 614 691 - CD1_Lyso_79 C_Lyso_88 1 0.000000e+00 6.330031e-06 ; 0.368794 -6.330031e-06 1.426425e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 692 - CD1_Lyso_79 N_Lyso_89 1 0.000000e+00 3.189279e-06 ; 0.348317 -3.189279e-06 4.586150e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 614 694 - CD1_Lyso_79 CZ_Lyso_96 1 0.000000e+00 5.319084e-06 ; 0.363485 -5.319084e-06 5.867325e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 614 753 - CD2_Lyso_79 C_Lyso_79 1 0.000000e+00 1.880554e-05 ; 0.403822 -1.880554e-05 9.984074e-01 9.985728e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 616 - CD2_Lyso_79 O_Lyso_79 1 0.000000e+00 2.190323e-05 ; 0.408987 -2.190323e-05 7.046181e-01 2.106534e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 615 617 - CD2_Lyso_79 N_Lyso_80 1 0.000000e+00 3.757264e-06 ; 0.353107 -3.757264e-06 2.372205e-03 5.502649e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 618 - CD2_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.209433e-05 ; 0.409283 -2.209433e-05 1.733880e-03 2.913214e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 619 - CD2_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.009531e-05 ; 0.383422 -1.009531e-05 1.268900e-04 2.222326e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 620 - CD2_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.109663e-05 ; 0.386455 -1.109663e-05 4.110275e-04 2.341263e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 621 - CD2_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.017061e-05 ; 0.383659 -1.017061e-05 1.009500e-04 9.631942e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 622 - CD2_Lyso_79 CZ_Lyso_80 1 0.000000e+00 7.740136e-06 ; 0.375027 -7.740136e-06 5.003500e-05 3.391670e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 624 - CD2_Lyso_79 NH1_Lyso_80 1 0.000000e+00 4.065668e-06 ; 0.355436 -4.065668e-06 1.222750e-04 2.964762e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 625 - CD2_Lyso_79 NH2_Lyso_80 1 0.000000e+00 4.065668e-06 ; 0.355436 -4.065668e-06 1.222750e-04 2.964762e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 626 - CD2_Lyso_79 CA_Lyso_84 1 0.000000e+00 3.352210e-05 ; 0.423751 -3.352210e-05 8.814750e-05 7.501775e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 652 - CD2_Lyso_79 CB_Lyso_84 1 0.000000e+00 1.877369e-05 ; 0.403765 -1.877369e-05 2.092500e-05 5.182400e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 653 - CD2_Lyso_79 O_Lyso_84 1 0.000000e+00 1.566515e-06 ; 0.328280 -1.566515e-06 1.021710e-03 2.501350e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 615 658 - CD2_Lyso_79 N_Lyso_85 1 3.729224e-03 2.030830e-05 ; 0.419446 1.711998e-01 3.753866e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 659 - CD2_Lyso_79 CA_Lyso_85 1 4.294149e-03 1.388774e-05 ; 0.384556 3.319423e-01 8.549739e-01 1.150575e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 660 - CD2_Lyso_79 CB_Lyso_85 1 3.994439e-03 1.205434e-05 ; 0.380144 3.309087e-01 8.379615e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 661 - CD2_Lyso_79 CG_Lyso_85 1 2.263082e-03 3.817867e-06 ; 0.345027 3.353667e-01 9.138428e-01 2.501700e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 662 - CD2_Lyso_79 CD_Lyso_85 1 2.149024e-03 3.453265e-06 ; 0.342241 3.343434e-01 8.958386e-01 8.076700e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 663 - CD2_Lyso_79 CE_Lyso_85 1 2.310497e-03 4.047855e-06 ; 0.347206 3.297052e-01 8.185784e-01 1.082825e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 664 - CD2_Lyso_79 NZ_Lyso_85 1 2.352211e-03 5.352107e-06 ; 0.362667 2.584447e-01 3.514197e-01 2.308102e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 615 665 - CD2_Lyso_79 C_Lyso_85 1 5.018030e-03 2.399121e-05 ; 0.410443 2.623943e-01 2.211150e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 666 - CD2_Lyso_79 O_Lyso_85 1 1.613312e-03 2.574101e-06 ; 0.341836 2.527849e-01 1.834284e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 615 667 - CD2_Lyso_79 N_Lyso_86 1 0.000000e+00 4.439590e-06 ; 0.358051 -4.439590e-06 2.252250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 668 - CD2_Lyso_79 CA_Lyso_86 1 0.000000e+00 2.872576e-05 ; 0.418333 -2.872576e-05 3.352500e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 669 - CD2_Lyso_79 N_Lyso_88 1 0.000000e+00 3.998075e-06 ; 0.354939 -3.998075e-06 6.528250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 682 - CD2_Lyso_79 CA_Lyso_88 1 1.436081e-02 2.015520e-04 ; 0.491136 2.558061e-01 1.945272e-01 2.497450e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 683 - CD2_Lyso_79 CB_Lyso_88 1 5.633525e-03 2.491961e-05 ; 0.405160 3.183899e-01 6.569046e-01 2.516300e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 684 - CD2_Lyso_79 CG_Lyso_88 1 5.227783e-03 2.164357e-05 ; 0.400715 3.156794e-01 6.231773e-01 1.891475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 685 - CD2_Lyso_79 CD1_Lyso_88 1 1.698250e-03 2.403900e-06 ; 0.335083 2.999349e-01 4.588271e-01 2.498075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 686 - CD2_Lyso_79 CD2_Lyso_88 1 1.698250e-03 2.403900e-06 ; 0.335083 2.999349e-01 4.588271e-01 2.498075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 687 - CD2_Lyso_79 CE1_Lyso_88 1 2.132881e-03 3.862501e-06 ; 0.349127 2.944454e-01 4.123735e-01 1.250100e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 688 - CD2_Lyso_79 CE2_Lyso_88 1 2.132881e-03 3.862501e-06 ; 0.349127 2.944454e-01 4.123735e-01 1.250100e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 689 - CD2_Lyso_79 CZ_Lyso_88 1 4.620163e-03 1.985836e-05 ; 0.403225 2.687270e-01 2.500907e-01 1.322475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 690 - CD2_Lyso_79 OH_Lyso_88 1 1.079985e-03 2.478026e-06 ; 0.363174 1.176710e-01 1.325642e-02 1.673000e-05 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 615 691 - CD2_Lyso_79 C_Lyso_88 1 4.038214e-03 2.763674e-05 ; 0.435729 1.475136e-01 2.368361e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 692 - CD2_Lyso_79 O_Lyso_88 1 0.000000e+00 2.124204e-06 ; 0.336718 -2.124204e-06 8.803000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 615 693 - CD2_Lyso_79 N_Lyso_89 1 2.644632e-03 9.512223e-06 ; 0.391429 1.838182e-01 4.797786e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 694 - CD2_Lyso_79 CA_Lyso_89 1 1.089923e-02 1.204321e-04 ; 0.471945 2.465978e-01 1.626359e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 615 695 - CD2_Lyso_79 CB_Lyso_89 1 5.746992e-03 3.802430e-05 ; 0.433281 2.171500e-01 9.173381e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 615 696 - CD2_Lyso_79 CG_Lyso_89 1 3.874407e-03 1.644673e-05 ; 0.402389 2.281765e-01 1.136705e-01 1.107750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 615 697 - CD2_Lyso_79 OD1_Lyso_89 1 9.462952e-04 1.022239e-06 ; 0.320323 2.189984e-01 9.509083e-02 1.205500e-05 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 615 698 - CD2_Lyso_79 OD2_Lyso_89 1 9.462952e-04 1.022239e-06 ; 0.320323 2.189984e-01 9.509083e-02 1.205500e-05 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 615 699 - CD2_Lyso_79 NH1_Lyso_96 1 1.274854e-03 5.680070e-06 ; 0.405648 7.153312e-02 5.404945e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 754 - CD2_Lyso_79 NH2_Lyso_96 1 1.274854e-03 5.680070e-06 ; 0.405648 7.153312e-02 5.404945e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 615 755 - C_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.324251e-05 ; 0.392191 -1.324251e-05 9.998774e-01 9.994494e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 621 - C_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.067862e-05 ; 0.385221 -1.067862e-05 1.443762e-01 3.970684e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 622 - C_Lyso_79 NE_Lyso_80 1 0.000000e+00 1.488949e-06 ; 0.326894 -1.488949e-06 7.554670e-03 1.954990e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 623 - C_Lyso_79 CZ_Lyso_80 1 0.000000e+00 9.597366e-06 ; 0.381809 -9.597366e-06 9.356307e-03 5.063805e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 616 624 - C_Lyso_79 NH1_Lyso_80 1 0.000000e+00 2.930725e-06 ; 0.345871 -2.930725e-06 6.098720e-03 3.738247e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 625 - C_Lyso_79 NH2_Lyso_80 1 0.000000e+00 2.930725e-06 ; 0.345871 -2.930725e-06 6.098720e-03 3.738247e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 626 - C_Lyso_79 O_Lyso_80 1 0.000000e+00 1.131330e-05 ; 0.387079 -1.131330e-05 8.236301e-01 9.019706e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 616 628 - C_Lyso_79 N_Lyso_81 1 0.000000e+00 9.585000e-07 ; 0.315113 -9.585000e-07 1.000000e+00 9.345383e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 629 - C_Lyso_79 CA_Lyso_81 1 0.000000e+00 6.665939e-06 ; 0.370386 -6.665939e-06 9.996843e-01 7.191964e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 616 630 - C_Lyso_79 CB_Lyso_81 1 0.000000e+00 1.406261e-05 ; 0.394160 -1.406261e-05 2.032790e-01 1.517643e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 631 - C_Lyso_79 C_Lyso_81 1 2.833542e-03 1.625551e-05 ; 0.423102 1.234807e-01 3.624657e-01 3.284506e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 616 635 - C_Lyso_79 O_Lyso_81 1 1.067346e-03 3.486894e-06 ; 0.385202 8.167926e-02 1.132409e-01 2.313237e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 616 636 - C_Lyso_79 N_Lyso_82 1 0.000000e+00 1.588996e-06 ; 0.328670 -1.588996e-06 1.452500e-05 7.631050e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 637 - C_Lyso_79 CA_Lyso_82 1 0.000000e+00 7.267526e-06 ; 0.373063 -7.267526e-06 6.421700e-04 1.380669e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 616 638 - C_Lyso_79 N_Lyso_85 1 0.000000e+00 1.831118e-06 ; 0.332578 -1.831118e-06 3.264400e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 616 659 - C_Lyso_79 CA_Lyso_85 1 1.231804e-02 1.145710e-04 ; 0.458587 3.310920e-01 8.409533e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 616 660 - C_Lyso_79 CB_Lyso_85 1 3.806779e-03 1.067153e-05 ; 0.375501 3.394914e-01 9.901588e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 661 - C_Lyso_79 CG_Lyso_85 1 4.183760e-03 1.292145e-05 ; 0.381614 3.386588e-01 9.742572e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 662 - C_Lyso_79 CD_Lyso_85 1 3.918986e-03 1.152588e-05 ; 0.378515 3.331297e-01 8.749446e-01 2.257000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 663 - C_Lyso_79 CE_Lyso_85 1 4.099607e-03 1.445808e-05 ; 0.390147 2.906122e-01 3.827530e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 616 664 - C_Lyso_79 NZ_Lyso_85 1 1.471389e-03 2.967057e-06 ; 0.355440 1.824186e-01 4.668974e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 616 665 - O_Lyso_79 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 617 - O_Lyso_79 CB_Lyso_80 1 0.000000e+00 2.339518e-05 ; 0.411239 -2.339518e-05 1.000000e+00 9.999790e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 620 - O_Lyso_79 CG_Lyso_80 1 0.000000e+00 5.753438e-06 ; 0.365870 -5.753438e-06 3.371195e-01 6.281663e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 621 - O_Lyso_79 CD_Lyso_80 1 0.000000e+00 4.409906e-06 ; 0.357851 -4.409906e-06 3.052208e-02 1.500909e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 622 - O_Lyso_79 NE_Lyso_80 1 0.000000e+00 1.154633e-06 ; 0.320040 -1.154633e-06 6.539477e-03 2.021149e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 623 - O_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.556959e-06 ; 0.328113 -1.556959e-06 9.579537e-03 8.847972e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 617 624 - O_Lyso_79 NH1_Lyso_80 1 0.000000e+00 2.260063e-07 ; 0.279368 -2.260063e-07 6.692882e-03 4.835292e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 625 - O_Lyso_79 NH2_Lyso_80 1 0.000000e+00 2.260063e-07 ; 0.279368 -2.260063e-07 6.692882e-03 4.835292e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 626 - O_Lyso_79 C_Lyso_80 1 0.000000e+00 1.153814e-06 ; 0.320021 -1.153814e-06 9.999864e-01 9.783067e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 617 627 - O_Lyso_79 O_Lyso_80 1 0.000000e+00 1.551978e-05 ; 0.397412 -1.551978e-05 9.892014e-01 8.589464e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 617 628 - O_Lyso_79 N_Lyso_81 1 0.000000e+00 1.231441e-06 ; 0.321762 -1.231441e-06 8.951080e-01 5.658197e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 629 - O_Lyso_79 CA_Lyso_81 1 0.000000e+00 7.849724e-06 ; 0.375467 -7.849724e-06 6.705697e-01 4.192836e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 617 630 - O_Lyso_79 CB_Lyso_81 1 0.000000e+00 2.808459e-06 ; 0.344645 -2.808459e-06 1.157575e-04 1.484641e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 631 - O_Lyso_79 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 633 - O_Lyso_79 C_Lyso_81 1 1.081964e-03 2.940274e-06 ; 0.373562 9.953542e-02 1.587790e-01 2.291998e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 617 635 - O_Lyso_79 O_Lyso_81 1 1.172181e-03 3.054948e-06 ; 0.370967 1.124412e-01 6.747458e-01 7.578306e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 617 636 - O_Lyso_79 N_Lyso_82 1 0.000000e+00 3.128747e-07 ; 0.287043 -3.128747e-07 8.742575e-04 1.074199e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 637 - O_Lyso_79 CA_Lyso_82 1 0.000000e+00 2.725422e-05 ; 0.416504 -2.725422e-05 9.226572e-03 1.646693e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 617 638 - O_Lyso_79 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 641 - O_Lyso_79 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 650 - O_Lyso_79 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 658 - O_Lyso_79 N_Lyso_85 1 0.000000e+00 6.992918e-07 ; 0.306941 -6.992918e-07 6.552000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 617 659 - O_Lyso_79 CA_Lyso_85 1 7.477628e-03 4.563424e-05 ; 0.427485 3.063211e-01 5.194943e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 617 660 - O_Lyso_79 CB_Lyso_85 1 1.576507e-03 1.839373e-06 ; 0.324461 3.378018e-01 9.581560e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 661 - O_Lyso_79 CG_Lyso_85 1 1.488392e-03 1.636247e-06 ; 0.321259 3.384744e-01 9.707697e-01 2.501850e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 662 - O_Lyso_79 CD_Lyso_85 1 1.083472e-03 8.724015e-07 ; 0.305012 3.364026e-01 9.324370e-01 4.998525e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 663 - O_Lyso_79 CE_Lyso_85 1 9.639308e-04 7.268897e-07 ; 0.301697 3.195680e-01 6.721267e-01 2.499800e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 617 664 - O_Lyso_79 NZ_Lyso_85 1 2.427975e-04 5.871936e-08 ; 0.249607 2.509847e-01 1.771186e-01 7.503200e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 617 665 - O_Lyso_79 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 667 - O_Lyso_79 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 674 - O_Lyso_79 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 681 - O_Lyso_79 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 693 - O_Lyso_79 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 698 - O_Lyso_79 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 699 - O_Lyso_79 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 701 - O_Lyso_79 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 707 - O_Lyso_79 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 715 - O_Lyso_79 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 720 - O_Lyso_79 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 721 - O_Lyso_79 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 723 - O_Lyso_79 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 728 - O_Lyso_79 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 735 - O_Lyso_79 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 746 - O_Lyso_79 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 757 - O_Lyso_79 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 762 - O_Lyso_79 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 767 - O_Lyso_79 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 772 - O_Lyso_79 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 780 - O_Lyso_79 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 785 - O_Lyso_79 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 788 - O_Lyso_79 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 796 - O_Lyso_79 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 803 - O_Lyso_79 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 814 - O_Lyso_79 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 820 - O_Lyso_79 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 823 - O_Lyso_79 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 831 - O_Lyso_79 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 835 - O_Lyso_79 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 841 - O_Lyso_79 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 842 - O_Lyso_79 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 844 - O_Lyso_79 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 851 - O_Lyso_79 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 855 - O_Lyso_79 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 862 - O_Lyso_79 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 867 - O_Lyso_79 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 871 - O_Lyso_79 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 882 - O_Lyso_79 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 889 - O_Lyso_79 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 894 - O_Lyso_79 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 897 - O_Lyso_79 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 903 - O_Lyso_79 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 911 - O_Lyso_79 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 922 - O_Lyso_79 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 930 - O_Lyso_79 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 938 - O_Lyso_79 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 944 - O_Lyso_79 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 947 - O_Lyso_79 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 953 - O_Lyso_79 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 956 - O_Lyso_79 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 965 - O_Lyso_79 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 976 - O_Lyso_79 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 990 - O_Lyso_79 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 995 - O_Lyso_79 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 996 - O_Lyso_79 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 998 - O_Lyso_79 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1004 - O_Lyso_79 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1005 - O_Lyso_79 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1007 - O_Lyso_79 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1012 - O_Lyso_79 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1017 - O_Lyso_79 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1024 - O_Lyso_79 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1029 - O_Lyso_79 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1032 - O_Lyso_79 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1040 - O_Lyso_79 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1045 - O_Lyso_79 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1054 - O_Lyso_79 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1060 - O_Lyso_79 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1071 - O_Lyso_79 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1085 - O_Lyso_79 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1097 - O_Lyso_79 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1102 - O_Lyso_79 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1105 - O_Lyso_79 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1111 - O_Lyso_79 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1114 - O_Lyso_79 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1121 - O_Lyso_79 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1128 - O_Lyso_79 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1133 - O_Lyso_79 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1136 - O_Lyso_79 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1147 - O_Lyso_79 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1152 - O_Lyso_79 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1161 - O_Lyso_79 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1172 - O_Lyso_79 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1179 - O_Lyso_79 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1187 - O_Lyso_79 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1194 - O_Lyso_79 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1201 - O_Lyso_79 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1206 - O_Lyso_79 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1217 - O_Lyso_79 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1224 - O_Lyso_79 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1228 - O_Lyso_79 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1235 - O_Lyso_79 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1249 - O_Lyso_79 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1254 - O_Lyso_79 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1255 - O_Lyso_79 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1257 - O_Lyso_79 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1262 - O_Lyso_79 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 617 1274 - O_Lyso_79 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1283 - O_Lyso_79 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 617 1284 - N_Lyso_80 CD_Lyso_80 1 0.000000e+00 1.128696e-05 ; 0.387003 -1.128696e-05 9.648184e-01 9.395737e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 622 - N_Lyso_80 NE_Lyso_80 1 0.000000e+00 7.033198e-07 ; 0.307088 -7.033198e-07 1.574286e-02 5.986712e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 618 623 - N_Lyso_80 CZ_Lyso_80 1 0.000000e+00 4.043967e-07 ; 0.293247 -4.043967e-07 8.380557e-03 5.539967e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 618 624 - N_Lyso_80 CA_Lyso_81 1 0.000000e+00 3.991287e-06 ; 0.354889 -3.991287e-06 1.000000e+00 9.999821e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 618 630 - N_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.608849e-06 ; 0.359169 -4.608849e-06 7.606997e-01 1.956692e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 631 - N_Lyso_80 ND2_Lyso_81 1 0.000000e+00 9.039805e-07 ; 0.313579 -9.039805e-07 1.201750e-03 2.543686e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 618 634 - N_Lyso_80 C_Lyso_81 1 0.000000e+00 2.000414e-06 ; 0.335037 -2.000414e-06 1.063307e-01 4.827976e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 618 635 - N_Lyso_80 O_Lyso_81 1 0.000000e+00 2.089120e-07 ; 0.277543 -2.089120e-07 2.102730e-03 2.080169e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 618 636 - N_Lyso_80 CA_Lyso_85 1 4.442195e-03 4.391853e-05 ; 0.463278 1.123278e-01 1.194823e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 618 660 - N_Lyso_80 CB_Lyso_85 1 5.855378e-03 3.425699e-05 ; 0.424488 2.502077e-01 1.744624e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 661 - N_Lyso_80 CG_Lyso_85 1 2.861157e-03 1.089099e-05 ; 0.395143 1.879127e-01 5.195401e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 662 - N_Lyso_80 CD_Lyso_85 1 3.303541e-03 1.382288e-05 ; 0.401424 1.973790e-01 6.245431e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 663 - N_Lyso_80 CE_Lyso_85 1 2.185050e-03 8.893564e-06 ; 0.399579 1.342107e-01 1.828540e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 618 664 - CA_Lyso_80 NE_Lyso_80 1 0.000000e+00 3.101113e-06 ; 0.347504 -3.101113e-06 9.999352e-01 9.997597e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 619 623 - CA_Lyso_80 CZ_Lyso_80 1 0.000000e+00 1.897406e-06 ; 0.333565 -1.897406e-06 4.458803e-01 5.232948e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 619 624 - CA_Lyso_80 NH1_Lyso_80 1 0.000000e+00 2.949305e-06 ; 0.346054 -2.949305e-06 1.072761e-01 7.841588e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 619 625 - CA_Lyso_80 NH2_Lyso_80 1 0.000000e+00 2.949305e-06 ; 0.346054 -2.949305e-06 1.072761e-01 7.841588e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 619 626 - CA_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.369232e-05 ; 0.433212 -4.369232e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 631 - CA_Lyso_80 CG_Lyso_81 1 0.000000e+00 5.253865e-05 ; 0.439920 -5.253865e-05 2.092236e-02 6.499720e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 619 632 - CA_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.705285e-06 ; 0.359790 -4.705285e-06 1.051360e-03 3.460050e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 619 633 - CA_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.433221e-05 ; 0.412587 -2.433221e-05 2.055691e-02 3.567167e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 619 634 - CA_Lyso_80 C_Lyso_81 1 0.000000e+00 1.292535e-05 ; 0.391399 -1.292535e-05 1.000000e+00 9.999858e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 619 635 - CA_Lyso_80 O_Lyso_81 1 0.000000e+00 1.056764e-05 ; 0.384885 -1.056764e-05 7.277538e-01 7.093482e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 619 636 - CA_Lyso_80 N_Lyso_82 1 0.000000e+00 2.233187e-05 ; 0.409648 -2.233187e-05 7.422961e-01 4.718921e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 619 637 - CA_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.064634e-04 ; 0.466588 -1.064634e-04 6.737229e-01 4.571009e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 619 638 - CA_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.796616e-05 ; 0.417400 -2.796616e-05 6.788750e-05 9.567089e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 619 639 - CA_Lyso_80 CA_Lyso_85 1 2.579777e-02 7.785306e-04 ; 0.557976 2.137118e-01 8.580121e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 619 660 - CA_Lyso_80 CB_Lyso_85 1 1.994967e-02 3.133533e-04 ; 0.500437 3.175244e-01 6.459415e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 661 - CA_Lyso_80 CG_Lyso_85 1 1.351206e-02 1.710355e-04 ; 0.482756 2.668682e-01 2.412127e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 662 - CA_Lyso_80 CD_Lyso_85 1 8.959379e-03 7.074518e-05 ; 0.446241 2.836606e-01 3.343583e-01 5.003525e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 663 - CA_Lyso_80 CE_Lyso_85 1 4.524547e-03 2.278997e-05 ; 0.414026 2.245673e-01 1.059664e-01 1.300857e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 664 - CA_Lyso_80 NZ_Lyso_85 1 3.246688e-03 1.482974e-05 ; 0.407332 1.777001e-01 4.752134e-02 1.500400e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 619 665 - CA_Lyso_80 CB_Lyso_108 1 0.000000e+00 5.549032e-05 ; 0.441928 -5.549032e-05 9.812500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 619 838 - CB_Lyso_80 CZ_Lyso_80 1 0.000000e+00 3.910453e-06 ; 0.354285 -3.910453e-06 9.999400e-01 9.997650e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 620 624 - CB_Lyso_80 NH1_Lyso_80 1 0.000000e+00 2.352570e-06 ; 0.339595 -2.352570e-06 4.798338e-01 5.007694e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 620 625 - CB_Lyso_80 NH2_Lyso_80 1 0.000000e+00 2.352570e-06 ; 0.339595 -2.352570e-06 4.798338e-01 5.007694e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 620 626 - CB_Lyso_80 CA_Lyso_81 1 0.000000e+00 3.960206e-05 ; 0.429678 -3.960206e-05 9.999956e-01 9.999867e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 620 630 - CB_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.319629e-05 ; 0.410946 -2.319629e-05 8.016253e-01 5.333026e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 620 631 - CB_Lyso_80 CG_Lyso_81 1 0.000000e+00 4.598789e-05 ; 0.435064 -4.598789e-05 8.555840e-03 8.622914e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 620 632 - CB_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.486414e-06 ; 0.350912 -3.486414e-06 1.597300e-04 5.439269e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 620 633 - CB_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.772236e-05 ; 0.401831 -1.772236e-05 1.869808e-02 5.350171e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 620 634 - CB_Lyso_80 C_Lyso_81 1 0.000000e+00 5.186885e-06 ; 0.362723 -5.186885e-06 4.965565e-03 5.738355e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 620 635 - CB_Lyso_80 CB_Lyso_85 1 0.000000e+00 2.724992e-05 ; 0.416499 -2.724992e-05 8.552500e-06 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 620 661 - CB_Lyso_80 CG_Lyso_85 1 0.000000e+00 1.742900e-05 ; 0.401272 -1.742900e-05 5.735575e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 620 662 - CB_Lyso_80 CD_Lyso_85 1 3.823846e-03 5.196637e-05 ; 0.488506 7.034258e-02 5.281255e-03 3.006250e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 620 663 - CB_Lyso_80 CB_Lyso_108 1 0.000000e+00 2.369427e-05 ; 0.411674 -2.369427e-05 3.920750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 620 838 - CB_Lyso_80 CD_Lyso_108 1 3.054957e-03 2.061378e-05 ; 0.434702 1.131860e-01 1.214928e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 620 840 - CB_Lyso_80 OE1_Lyso_108 1 8.741033e-04 2.096694e-06 ; 0.365872 9.110254e-02 7.907795e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 620 841 - CB_Lyso_80 OE2_Lyso_108 1 8.741033e-04 2.096694e-06 ; 0.365872 9.110254e-02 7.907795e-03 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 620 842 - CG_Lyso_80 NH1_Lyso_80 1 0.000000e+00 5.277311e-06 ; 0.363246 -5.277311e-06 9.999698e-01 9.986557e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 621 625 - CG_Lyso_80 NH2_Lyso_80 1 0.000000e+00 5.277311e-06 ; 0.363246 -5.277311e-06 9.999698e-01 9.986557e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 621 626 - CG_Lyso_80 O_Lyso_80 1 0.000000e+00 2.082451e-06 ; 0.336161 -2.082451e-06 9.998202e-01 9.694287e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 621 628 - CG_Lyso_80 N_Lyso_81 1 0.000000e+00 6.439308e-06 ; 0.369320 -6.439308e-06 9.766584e-01 9.933868e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 621 629 - CG_Lyso_80 CA_Lyso_81 1 0.000000e+00 3.162077e-05 ; 0.421694 -3.162077e-05 7.516935e-01 8.309992e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 621 630 - CG_Lyso_80 CB_Lyso_81 1 0.000000e+00 1.806121e-05 ; 0.402466 -1.806121e-05 3.515904e-01 1.752143e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 621 631 - CG_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.115704e-05 ; 0.386630 -1.115704e-05 1.640802e-02 4.202627e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 621 632 - CG_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.246604e-06 ; 0.348834 -3.246604e-06 2.062932e-03 3.016950e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 621 633 - CG_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.387289e-06 ; 0.340010 -2.387289e-06 1.795418e-02 3.553245e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 621 634 - CG_Lyso_80 C_Lyso_81 1 0.000000e+00 8.215781e-06 ; 0.376895 -8.215781e-06 2.528550e-04 2.851036e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 621 635 - CG_Lyso_80 CD_Lyso_85 1 0.000000e+00 1.876519e-05 ; 0.403750 -1.876519e-05 3.236475e-04 5.000450e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 621 663 - CG_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.730431e-05 ; 0.401032 -1.730431e-05 6.050150e-04 1.263787e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 621 664 - CG_Lyso_80 NZ_Lyso_85 1 0.000000e+00 7.282695e-06 ; 0.373128 -7.282695e-06 5.915275e-04 1.598050e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 621 665 - CG_Lyso_80 CB_Lyso_108 1 4.294739e-03 6.431883e-05 ; 0.496478 7.169277e-02 5.421750e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 621 838 - CG_Lyso_80 CG_Lyso_108 1 9.209029e-03 9.736985e-05 ; 0.468492 2.177425e-01 9.279674e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 621 839 - CG_Lyso_80 CD_Lyso_108 1 3.244842e-03 1.109577e-05 ; 0.388145 2.372301e-01 1.355520e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 621 840 - CG_Lyso_80 OE1_Lyso_108 1 9.632860e-04 1.059506e-06 ; 0.321286 2.189510e-01 9.500323e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 621 841 - CG_Lyso_80 OE2_Lyso_108 1 9.632860e-04 1.059506e-06 ; 0.321286 2.189510e-01 9.500323e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 621 842 - CD_Lyso_80 C_Lyso_80 1 0.000000e+00 3.855558e-06 ; 0.353867 -3.855558e-06 9.975190e-01 9.949948e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 622 627 - CD_Lyso_80 O_Lyso_80 1 0.000000e+00 9.452592e-07 ; 0.314748 -9.452592e-07 4.787953e-01 2.921034e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 622 628 - CD_Lyso_80 N_Lyso_81 1 0.000000e+00 6.028902e-06 ; 0.367299 -6.028902e-06 1.825614e-01 3.587469e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 622 629 - CD_Lyso_80 CA_Lyso_81 1 0.000000e+00 2.701391e-05 ; 0.416197 -2.701391e-05 2.117203e-01 3.123822e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 622 630 - CD_Lyso_80 CB_Lyso_81 1 0.000000e+00 7.954305e-06 ; 0.375881 -7.954305e-06 2.019351e-02 3.288215e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 622 631 - CD_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.348733e-06 ; 0.339549 -2.348733e-06 3.016435e-03 1.428080e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 622 632 - CD_Lyso_80 OD1_Lyso_81 1 0.000000e+00 1.811555e-06 ; 0.332280 -1.811555e-06 5.411075e-04 1.689633e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 622 633 - CD_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.224093e-06 ; 0.321601 -1.224093e-06 1.477369e-02 1.659883e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 622 634 - CD_Lyso_80 C_Lyso_81 1 0.000000e+00 6.028948e-06 ; 0.367299 -6.028948e-06 2.243875e-04 4.933616e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 622 635 - CD_Lyso_80 CD_Lyso_85 1 0.000000e+00 2.048503e-05 ; 0.406711 -2.048503e-05 1.549600e-04 8.936325e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 622 663 - CD_Lyso_80 CE_Lyso_85 1 0.000000e+00 2.053739e-05 ; 0.406798 -2.053739e-05 1.658550e-04 1.472107e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 622 664 - CD_Lyso_80 NZ_Lyso_85 1 0.000000e+00 7.870195e-06 ; 0.375548 -7.870195e-06 3.907450e-04 1.949655e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 622 665 - CD_Lyso_80 CB_Lyso_108 1 0.000000e+00 1.640842e-05 ; 0.399260 -1.640842e-05 8.879375e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 622 838 - CD_Lyso_80 CG_Lyso_108 1 8.805870e-03 1.111121e-04 ; 0.482501 1.744710e-01 4.000405e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 622 839 - CD_Lyso_80 CD_Lyso_108 1 4.009463e-03 1.680212e-05 ; 0.401525 2.391928e-01 1.408255e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 622 840 - CD_Lyso_80 OE1_Lyso_108 1 1.220195e-03 1.663966e-06 ; 0.333006 2.236939e-01 1.041820e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 622 841 - CD_Lyso_80 OE2_Lyso_108 1 1.220195e-03 1.663966e-06 ; 0.333006 2.236939e-01 1.041820e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 622 842 - NE_Lyso_80 C_Lyso_80 1 0.000000e+00 2.573404e-07 ; 0.282407 -2.573404e-07 6.674982e-02 9.886573e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 623 627 - NE_Lyso_80 O_Lyso_80 1 0.000000e+00 1.448790e-07 ; 0.269205 -1.448790e-07 3.082740e-02 2.217945e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 623 628 - NE_Lyso_80 N_Lyso_81 1 0.000000e+00 5.527243e-07 ; 0.300983 -5.527243e-07 1.181976e-02 1.819501e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 623 629 - NE_Lyso_80 CA_Lyso_81 1 0.000000e+00 2.185873e-06 ; 0.337522 -2.185873e-06 1.854264e-02 1.896773e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 623 630 - NE_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.277388e-05 ; 0.432446 -4.277388e-05 7.164817e-03 4.526005e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 623 631 - NE_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.963882e-06 ; 0.334523 -1.963882e-06 5.922750e-04 4.366935e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 623 632 - NE_Lyso_80 OD1_Lyso_81 1 0.000000e+00 1.042861e-06 ; 0.317336 -1.042861e-06 2.310675e-04 6.851507e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 623 633 - NE_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.369799e-06 ; 0.324630 -1.369799e-06 7.737545e-03 5.289185e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 623 634 - NE_Lyso_80 CE_Lyso_85 1 0.000000e+00 8.504933e-06 ; 0.377983 -8.504933e-06 2.275000e-07 3.149650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 623 664 - NE_Lyso_80 CA_Lyso_108 1 0.000000e+00 1.617788e-05 ; 0.398789 -1.617788e-05 7.375000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 623 837 - NE_Lyso_80 CB_Lyso_108 1 2.406521e-03 1.462174e-05 ; 0.427171 9.901942e-02 9.223880e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 623 838 - NE_Lyso_80 CG_Lyso_108 1 4.166583e-03 1.881524e-05 ; 0.406557 2.306696e-01 1.193169e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 623 839 - NE_Lyso_80 CD_Lyso_108 1 9.154982e-04 8.445272e-07 ; 0.312003 2.481083e-01 1.674838e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 623 840 - NE_Lyso_80 OE1_Lyso_108 1 2.166686e-04 4.851533e-08 ; 0.246423 2.419095e-01 1.484647e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 623 841 - NE_Lyso_80 OE2_Lyso_108 1 2.166686e-04 4.851533e-08 ; 0.246423 2.419095e-01 1.484647e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 623 842 - CZ_Lyso_80 C_Lyso_80 1 5.133702e-04 9.241830e-07 ; 0.348782 7.129242e-02 2.878908e-02 7.197170e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 624 627 - CZ_Lyso_80 O_Lyso_80 1 4.374622e-04 5.648543e-07 ; 0.329989 8.470025e-02 2.222257e-02 4.280542e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 624 628 - CZ_Lyso_80 N_Lyso_81 1 0.000000e+00 2.089275e-06 ; 0.336253 -2.089275e-06 9.830467e-03 3.506095e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 624 629 - CZ_Lyso_80 CA_Lyso_81 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.259717e-02 9.168085e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 624 630 - CZ_Lyso_80 CB_Lyso_81 1 0.000000e+00 1.316434e-05 ; 0.391997 -1.316434e-05 1.018108e-02 3.885367e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 624 631 - CZ_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.788370e-06 ; 0.344439 -2.788370e-06 2.324162e-03 3.766930e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 624 632 - CZ_Lyso_80 OD1_Lyso_81 1 0.000000e+00 1.146469e-06 ; 0.319850 -1.146469e-06 4.072275e-04 5.239570e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 624 633 - CZ_Lyso_80 C_Lyso_81 1 0.000000e+00 4.471755e-06 ; 0.358267 -4.471755e-06 2.882500e-05 3.384995e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 624 635 - CZ_Lyso_80 CD_Lyso_85 1 0.000000e+00 8.430081e-06 ; 0.377705 -8.430081e-06 1.508275e-04 3.268700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 624 663 - CZ_Lyso_80 CE_Lyso_85 1 0.000000e+00 8.505789e-06 ; 0.377986 -8.505789e-06 1.500575e-04 1.448070e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 624 664 - CZ_Lyso_80 NZ_Lyso_85 1 0.000000e+00 4.061569e-06 ; 0.355406 -4.061569e-06 5.019250e-05 2.085820e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 624 665 - CZ_Lyso_80 CA_Lyso_108 1 0.000000e+00 1.688927e-05 ; 0.400222 -1.688927e-05 1.925275e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 624 837 - CZ_Lyso_80 CB_Lyso_108 1 3.632320e-03 2.529105e-05 ; 0.436982 1.304191e-01 1.698575e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 624 838 - CZ_Lyso_80 CG_Lyso_108 1 3.922631e-03 1.843665e-05 ; 0.409277 2.086473e-01 7.775419e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 624 839 - CZ_Lyso_80 CD_Lyso_108 1 2.209476e-03 4.697368e-06 ; 0.358587 2.598149e-01 2.102978e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 624 840 - CZ_Lyso_80 OE1_Lyso_108 1 7.286870e-04 5.341194e-07 ; 0.300273 2.485328e-01 1.688719e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 624 841 - CZ_Lyso_80 OE2_Lyso_108 1 7.286870e-04 5.341194e-07 ; 0.300273 2.485328e-01 1.688719e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 624 842 - CZ_Lyso_80 CG2_Lyso_109 1 0.000000e+00 7.078982e-06 ; 0.372247 -7.078982e-06 5.003000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 624 849 - NH1_Lyso_80 C_Lyso_80 1 6.686869e-04 1.431113e-06 ; 0.358984 7.811092e-02 1.562728e-02 3.421645e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 625 627 - NH1_Lyso_80 O_Lyso_80 1 1.247787e-04 4.473653e-08 ; 0.266535 8.700790e-02 1.041894e-02 1.918845e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 625 628 - NH1_Lyso_80 N_Lyso_81 1 0.000000e+00 1.806345e-06 ; 0.332200 -1.806345e-06 8.094627e-03 3.047538e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 625 629 - NH1_Lyso_80 CA_Lyso_81 1 0.000000e+00 7.574995e-07 ; 0.308993 -7.574995e-07 1.261366e-02 5.477165e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 625 630 - NH1_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.153193e-06 ; 0.337099 -2.153193e-06 1.005261e-02 3.292610e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 631 - NH1_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.437790e-07 ; 0.304833 -6.437790e-07 3.587500e-04 3.427647e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 625 633 - NH1_Lyso_80 ND2_Lyso_81 1 0.000000e+00 8.378888e-07 ; 0.311601 -8.378888e-07 6.335145e-03 3.318467e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 625 634 - NH1_Lyso_80 C_Lyso_81 1 0.000000e+00 1.922913e-06 ; 0.333936 -1.922913e-06 4.896475e-04 3.016735e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 625 635 - NH1_Lyso_80 N_Lyso_82 1 0.000000e+00 1.269822e-06 ; 0.322586 -1.269822e-06 6.831000e-05 9.525850e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 625 637 - NH1_Lyso_80 CA_Lyso_82 1 0.000000e+00 7.708457e-06 ; 0.374899 -7.708457e-06 1.470950e-04 1.487591e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 625 638 - NH1_Lyso_80 CB_Lyso_82 1 0.000000e+00 3.341268e-06 ; 0.349671 -3.341268e-06 1.645325e-04 1.709483e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 625 639 - NH1_Lyso_80 CB_Lyso_85 1 0.000000e+00 6.743761e-06 ; 0.370745 -6.743761e-06 5.402500e-06 2.500150e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 661 - NH1_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.822557e-06 ; 0.360529 -4.822557e-06 1.710825e-04 2.478350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 662 - NH1_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.259351e-06 ; 0.356817 -4.259351e-06 4.711000e-04 1.023647e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 663 - NH1_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.436771e-06 ; 0.358032 -4.436771e-06 4.554550e-04 1.788972e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 664 - NH1_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.977591e-06 ; 0.334717 -1.977591e-06 2.955075e-04 2.323128e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 625 665 - NH1_Lyso_80 N_Lyso_108 1 0.000000e+00 1.380516e-06 ; 0.324840 -1.380516e-06 2.960500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 625 836 - NH1_Lyso_80 CB_Lyso_108 1 1.326523e-03 3.075610e-06 ; 0.363806 1.430337e-01 2.170778e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 838 - NH1_Lyso_80 CG_Lyso_108 1 1.654116e-03 3.086371e-06 ; 0.350871 2.216275e-01 1.000786e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 625 839 - NH1_Lyso_80 CD_Lyso_108 1 7.397092e-04 5.830979e-07 ; 0.303935 2.345960e-01 1.287837e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 625 840 - NH1_Lyso_80 OE1_Lyso_108 1 1.839917e-04 3.712263e-08 ; 0.242181 2.279804e-01 1.132380e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 625 841 - NH1_Lyso_80 OE2_Lyso_108 1 1.839917e-04 3.712263e-08 ; 0.242181 2.279804e-01 1.132380e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 625 842 - NH1_Lyso_80 CB_Lyso_109 1 0.000000e+00 1.137221e-05 ; 0.387246 -1.137221e-05 4.890500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 625 847 - NH1_Lyso_80 OG1_Lyso_109 1 0.000000e+00 1.018742e-06 ; 0.316717 -1.018742e-06 3.859250e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 625 848 - NH1_Lyso_80 CG2_Lyso_109 1 0.000000e+00 3.698055e-06 ; 0.352640 -3.698055e-06 1.345425e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 625 849 - NH2_Lyso_80 C_Lyso_80 1 6.686869e-04 1.431113e-06 ; 0.358984 7.811092e-02 1.562728e-02 3.421645e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 626 627 - NH2_Lyso_80 O_Lyso_80 1 1.247787e-04 4.473653e-08 ; 0.266535 8.700790e-02 1.041894e-02 1.918845e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 626 628 - NH2_Lyso_80 N_Lyso_81 1 0.000000e+00 1.806345e-06 ; 0.332200 -1.806345e-06 8.094627e-03 3.047538e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 626 629 - NH2_Lyso_80 CA_Lyso_81 1 0.000000e+00 7.574995e-07 ; 0.308993 -7.574995e-07 1.261366e-02 5.477165e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 626 630 - NH2_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.153193e-06 ; 0.337099 -2.153193e-06 1.005261e-02 3.292610e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 631 - NH2_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.437790e-07 ; 0.304833 -6.437790e-07 3.587500e-04 3.427647e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 626 633 - NH2_Lyso_80 ND2_Lyso_81 1 0.000000e+00 8.378888e-07 ; 0.311601 -8.378888e-07 6.335145e-03 3.318467e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 626 634 - NH2_Lyso_80 C_Lyso_81 1 0.000000e+00 1.922913e-06 ; 0.333936 -1.922913e-06 4.896475e-04 3.016735e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 626 635 - NH2_Lyso_80 N_Lyso_82 1 0.000000e+00 1.269822e-06 ; 0.322586 -1.269822e-06 6.831000e-05 9.525850e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 626 637 - NH2_Lyso_80 CA_Lyso_82 1 0.000000e+00 7.708457e-06 ; 0.374899 -7.708457e-06 1.470950e-04 1.487591e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 626 638 - NH2_Lyso_80 CB_Lyso_82 1 0.000000e+00 3.341268e-06 ; 0.349671 -3.341268e-06 1.645325e-04 1.709483e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 626 639 - NH2_Lyso_80 CB_Lyso_85 1 0.000000e+00 6.743761e-06 ; 0.370745 -6.743761e-06 5.402500e-06 2.500150e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 661 - NH2_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.822557e-06 ; 0.360529 -4.822557e-06 1.710825e-04 2.478350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 662 - NH2_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.259351e-06 ; 0.356817 -4.259351e-06 4.711000e-04 1.023647e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 663 - NH2_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.436771e-06 ; 0.358032 -4.436771e-06 4.554550e-04 1.788972e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 664 - NH2_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.977591e-06 ; 0.334717 -1.977591e-06 2.955075e-04 2.323128e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 626 665 - NH2_Lyso_80 N_Lyso_108 1 0.000000e+00 1.380516e-06 ; 0.324840 -1.380516e-06 2.960500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 626 836 - NH2_Lyso_80 CB_Lyso_108 1 1.326523e-03 3.075610e-06 ; 0.363806 1.430337e-01 2.170778e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 838 - NH2_Lyso_80 CG_Lyso_108 1 1.654116e-03 3.086371e-06 ; 0.350871 2.216275e-01 1.000786e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 626 839 - NH2_Lyso_80 CD_Lyso_108 1 7.397092e-04 5.830979e-07 ; 0.303935 2.345960e-01 1.287837e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 626 840 - NH2_Lyso_80 OE1_Lyso_108 1 1.839917e-04 3.712263e-08 ; 0.242181 2.279804e-01 1.132380e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 626 841 - NH2_Lyso_80 OE2_Lyso_108 1 1.839917e-04 3.712263e-08 ; 0.242181 2.279804e-01 1.132380e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 626 842 - NH2_Lyso_80 CB_Lyso_109 1 0.000000e+00 1.137221e-05 ; 0.387246 -1.137221e-05 4.890500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 626 847 - NH2_Lyso_80 OG1_Lyso_109 1 0.000000e+00 1.018742e-06 ; 0.316717 -1.018742e-06 3.859250e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 626 848 - NH2_Lyso_80 CG2_Lyso_109 1 0.000000e+00 3.698055e-06 ; 0.352640 -3.698055e-06 1.345425e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 626 849 - C_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.101484e-05 ; 0.386217 -1.101484e-05 7.004427e-01 9.431146e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 627 632 - C_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.337383e-06 ; 0.357357 -4.337383e-06 9.551612e-03 4.280910e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 627 633 - C_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.788784e-06 ; 0.344443 -2.788784e-06 2.397617e-02 4.975095e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 627 634 - C_Lyso_80 O_Lyso_81 1 0.000000e+00 3.345716e-06 ; 0.349709 -3.345716e-06 9.989446e-01 9.207106e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 627 636 - C_Lyso_80 N_Lyso_82 1 0.000000e+00 4.488935e-06 ; 0.358381 -4.488935e-06 9.999978e-01 9.447838e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 627 637 - C_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.547843e-05 ; 0.397323 -1.547843e-05 9.878498e-01 7.702679e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 627 638 - C_Lyso_80 CB_Lyso_82 1 0.000000e+00 6.507171e-05 ; 0.447833 -6.507171e-05 7.761365e-03 1.734571e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 627 639 - C_Lyso_80 CA_Lyso_85 1 4.127500e-03 5.754223e-05 ; 0.490588 7.401633e-02 5.672337e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 627 660 - C_Lyso_80 CB_Lyso_85 1 7.881076e-03 6.060641e-05 ; 0.444279 2.562079e-01 1.960530e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 627 661 - C_Lyso_80 CG_Lyso_85 1 3.044741e-03 1.439801e-05 ; 0.409693 1.609675e-01 3.076569e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 627 662 - C_Lyso_80 CD_Lyso_85 1 2.240643e-03 6.346290e-06 ; 0.376147 1.977723e-01 6.293377e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 627 663 - C_Lyso_80 CE_Lyso_85 1 1.039208e-03 1.791675e-06 ; 0.346279 1.506905e-01 2.519283e-02 4.621000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 627 664 - C_Lyso_80 NZ_Lyso_85 1 7.726081e-04 1.324221e-06 ; 0.345940 1.126933e-01 1.203344e-02 1.173200e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 627 665 - C_Lyso_80 CG_Lyso_108 1 0.000000e+00 7.787892e-06 ; 0.375219 -7.787892e-06 2.948475e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 627 839 - C_Lyso_80 CD_Lyso_108 1 0.000000e+00 2.783787e-06 ; 0.344392 -2.783787e-06 8.395300e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 627 840 - C_Lyso_80 OE1_Lyso_108 1 0.000000e+00 6.913509e-07 ; 0.306649 -6.913509e-07 1.082787e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 627 841 - C_Lyso_80 OE2_Lyso_108 1 0.000000e+00 6.913509e-07 ; 0.306649 -6.913509e-07 1.082787e-03 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 627 842 - O_Lyso_80 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 628 - O_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.501278e-05 ; 0.413536 -2.501278e-05 9.999982e-01 9.999644e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 628 631 - O_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.601722e-06 ; 0.328889 -1.601722e-06 2.143092e-02 3.831633e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 628 632 - O_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.887901e-06 ; 0.354114 -3.887901e-06 2.071098e-02 5.087959e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 628 633 - O_Lyso_80 ND2_Lyso_81 1 0.000000e+00 5.478260e-06 ; 0.364379 -5.478260e-06 1.556289e-02 1.979829e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 628 634 - O_Lyso_80 C_Lyso_81 1 0.000000e+00 1.032032e-06 ; 0.317060 -1.032032e-06 1.000000e+00 9.831660e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 628 635 - O_Lyso_80 O_Lyso_81 1 0.000000e+00 1.829954e-05 ; 0.402906 -1.829954e-05 9.919237e-01 8.806863e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 628 636 - O_Lyso_80 N_Lyso_82 1 0.000000e+00 1.174141e-06 ; 0.320487 -1.174141e-06 9.757976e-01 6.359282e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 628 637 - O_Lyso_80 CA_Lyso_82 1 0.000000e+00 5.390517e-06 ; 0.363889 -5.390517e-06 8.405498e-01 4.883727e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 628 638 - O_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.294201e-05 ; 0.391441 -1.294201e-05 1.416796e-01 1.968883e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 628 639 - O_Lyso_80 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 641 - O_Lyso_80 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 650 - O_Lyso_80 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 658 - O_Lyso_80 CA_Lyso_85 1 0.000000e+00 5.975709e-06 ; 0.367028 -5.975709e-06 7.396000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 628 660 - O_Lyso_80 CB_Lyso_85 1 1.528921e-03 6.169327e-06 ; 0.399002 9.472667e-02 8.485185e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 628 661 - O_Lyso_80 CG_Lyso_85 1 1.185492e-03 4.536739e-06 ; 0.395495 7.744499e-02 6.063412e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 628 662 - O_Lyso_80 CD_Lyso_85 1 1.019046e-03 1.655025e-06 ; 0.342848 1.568640e-01 2.840617e-02 2.523600e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 628 663 - O_Lyso_80 CE_Lyso_85 1 3.339199e-04 2.238387e-07 ; 0.295835 1.245344e-01 1.514915e-02 5.003500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 628 664 - O_Lyso_80 NZ_Lyso_85 1 1.533057e-04 5.712061e-08 ; 0.268250 1.028641e-01 9.939900e-03 4.995750e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 628 665 - O_Lyso_80 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 667 - O_Lyso_80 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 674 - O_Lyso_80 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 681 - O_Lyso_80 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 693 - O_Lyso_80 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 698 - O_Lyso_80 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 699 - O_Lyso_80 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 701 - O_Lyso_80 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 707 - O_Lyso_80 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 715 - O_Lyso_80 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 720 - O_Lyso_80 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 721 - O_Lyso_80 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 723 - O_Lyso_80 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 728 - O_Lyso_80 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 735 - O_Lyso_80 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 746 - O_Lyso_80 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 757 - O_Lyso_80 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 762 - O_Lyso_80 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 767 - O_Lyso_80 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 772 - O_Lyso_80 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 780 - O_Lyso_80 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 785 - O_Lyso_80 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 788 - O_Lyso_80 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 796 - O_Lyso_80 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 803 - O_Lyso_80 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 814 - O_Lyso_80 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 820 - O_Lyso_80 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 823 - O_Lyso_80 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 831 - O_Lyso_80 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 835 - O_Lyso_80 CD_Lyso_108 1 0.000000e+00 1.182418e-06 ; 0.320674 -1.182418e-06 7.841750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 628 840 - O_Lyso_80 OE1_Lyso_108 1 1.562526e-03 6.537147e-06 ; 0.401415 9.336977e-02 8.264227e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 628 841 - O_Lyso_80 OE2_Lyso_108 1 1.562526e-03 6.537147e-06 ; 0.401415 9.336977e-02 8.264227e-03 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 628 842 - O_Lyso_80 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 844 - O_Lyso_80 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 851 - O_Lyso_80 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 855 - O_Lyso_80 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 862 - O_Lyso_80 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 867 - O_Lyso_80 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 871 - O_Lyso_80 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 882 - O_Lyso_80 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 889 - O_Lyso_80 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 894 - O_Lyso_80 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 897 - O_Lyso_80 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 903 - O_Lyso_80 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 911 - O_Lyso_80 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 922 - O_Lyso_80 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 930 - O_Lyso_80 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 938 - O_Lyso_80 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 944 - O_Lyso_80 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 947 - O_Lyso_80 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 953 - O_Lyso_80 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 956 - O_Lyso_80 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 965 - O_Lyso_80 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 976 - O_Lyso_80 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 990 - O_Lyso_80 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 995 - O_Lyso_80 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 996 - O_Lyso_80 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 998 - O_Lyso_80 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1004 - O_Lyso_80 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1005 - O_Lyso_80 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1007 - O_Lyso_80 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1012 - O_Lyso_80 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1017 - O_Lyso_80 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1024 - O_Lyso_80 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1029 - O_Lyso_80 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1032 - O_Lyso_80 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1040 - O_Lyso_80 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1045 - O_Lyso_80 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1054 - O_Lyso_80 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1060 - O_Lyso_80 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1071 - O_Lyso_80 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1085 - O_Lyso_80 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1097 - O_Lyso_80 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1102 - O_Lyso_80 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1105 - O_Lyso_80 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1111 - O_Lyso_80 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1114 - O_Lyso_80 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1121 - O_Lyso_80 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1128 - O_Lyso_80 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1133 - O_Lyso_80 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1136 - O_Lyso_80 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1147 - O_Lyso_80 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1152 - O_Lyso_80 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1161 - O_Lyso_80 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1172 - O_Lyso_80 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1179 - O_Lyso_80 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1187 - O_Lyso_80 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1194 - O_Lyso_80 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1201 - O_Lyso_80 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1206 - O_Lyso_80 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1217 - O_Lyso_80 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1224 - O_Lyso_80 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1228 - O_Lyso_80 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1235 - O_Lyso_80 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1249 - O_Lyso_80 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1254 - O_Lyso_80 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1255 - O_Lyso_80 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1257 - O_Lyso_80 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1262 - O_Lyso_80 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 628 1274 - O_Lyso_80 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1283 - O_Lyso_80 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 628 1284 - N_Lyso_81 OD1_Lyso_81 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.533814e-01 7.192735e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 629 633 - N_Lyso_81 ND2_Lyso_81 1 0.000000e+00 1.109084e-05 ; 0.386438 -1.109084e-05 7.406245e-01 8.778215e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 629 634 - N_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.200375e-05 ; 0.388994 -1.200375e-05 9.999949e-01 9.999713e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 629 638 - N_Lyso_81 CA_Lyso_84 1 0.000000e+00 9.276101e-06 ; 0.380727 -9.276101e-06 3.047100e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 629 652 - N_Lyso_81 CB_Lyso_84 1 3.689656e-03 2.852478e-05 ; 0.444672 1.193135e-01 1.368666e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 653 - N_Lyso_81 CD1_Lyso_84 1 0.000000e+00 4.309768e-06 ; 0.357167 -4.309768e-06 3.079750e-05 2.704250e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 629 655 - N_Lyso_81 N_Lyso_85 1 0.000000e+00 1.025944e-06 ; 0.316903 -1.025944e-06 4.310225e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 629 659 - N_Lyso_81 CA_Lyso_85 1 8.203122e-03 8.848139e-05 ; 0.470052 1.901281e-01 5.424112e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 629 660 - N_Lyso_81 CB_Lyso_85 1 6.818920e-03 4.000033e-05 ; 0.424676 2.906080e-01 3.827223e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 661 - N_Lyso_81 CG_Lyso_85 1 1.897272e-03 6.676819e-06 ; 0.390008 1.347813e-01 1.848942e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 662 - N_Lyso_81 CD_Lyso_85 1 2.099196e-03 7.218153e-06 ; 0.388504 1.526230e-01 2.615757e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 663 - N_Lyso_81 CE_Lyso_85 1 1.020136e-03 2.605089e-06 ; 0.369710 9.986969e-02 9.377655e-03 3.703650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 664 - N_Lyso_81 CB_Lyso_108 1 0.000000e+00 4.257963e-06 ; 0.356807 -4.257963e-06 4.722775e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 838 - N_Lyso_81 CG_Lyso_108 1 2.628916e-03 1.775319e-05 ; 0.434760 9.732338e-02 8.924637e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 629 839 - N_Lyso_81 CD_Lyso_108 1 1.240380e-03 5.291378e-06 ; 0.402719 7.269105e-02 5.528025e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 629 840 - CA_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.314782e-05 ; 0.423355 -3.314782e-05 9.999982e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 630 639 - CA_Lyso_81 C_Lyso_82 1 0.000000e+00 1.139615e-05 ; 0.387314 -1.139615e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 630 640 - CA_Lyso_81 O_Lyso_82 1 0.000000e+00 4.058646e-06 ; 0.355384 -4.058646e-06 4.207007e-03 6.932358e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 630 641 - CA_Lyso_81 N_Lyso_83 1 0.000000e+00 4.381473e-06 ; 0.357658 -4.381473e-06 1.000000e+00 3.980367e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 630 642 - CA_Lyso_81 CA_Lyso_83 1 0.000000e+00 3.055836e-05 ; 0.420495 -3.055836e-05 1.000000e+00 3.805353e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 643 - CA_Lyso_81 CB_Lyso_83 1 0.000000e+00 5.708646e-05 ; 0.442974 -5.708646e-05 4.150745e-01 1.104581e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 644 - CA_Lyso_81 CG_Lyso_83 1 0.000000e+00 2.031077e-05 ; 0.406422 -2.031077e-05 4.467955e-03 1.165425e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 645 - CA_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.705943e-05 ; 0.400556 -1.705943e-05 1.988282e-03 3.514442e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 646 - CA_Lyso_81 CE_Lyso_83 1 0.000000e+00 2.747207e-05 ; 0.416781 -2.747207e-05 2.848425e-04 4.064240e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 647 - CA_Lyso_81 NZ_Lyso_83 1 0.000000e+00 1.595359e-05 ; 0.398326 -1.595359e-05 9.997250e-05 2.204950e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 630 648 - CA_Lyso_81 C_Lyso_83 1 9.939702e-03 1.440776e-04 ; 0.493784 1.714314e-01 5.297866e-01 1.889553e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 630 649 - CA_Lyso_81 N_Lyso_84 1 6.487330e-03 3.608857e-05 ; 0.420937 2.915428e-01 9.999484e-01 3.450580e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 630 651 - CA_Lyso_81 CA_Lyso_84 1 1.108771e-02 1.337402e-04 ; 0.478891 2.298062e-01 1.000000e+00 1.146256e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 652 - CA_Lyso_81 CB_Lyso_84 1 7.786668e-03 6.253924e-05 ; 0.447507 2.423766e-01 9.999983e-01 8.976837e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 653 - CA_Lyso_81 CG_Lyso_84 1 1.171113e-02 1.645359e-04 ; 0.491221 2.083900e-01 9.819420e-01 1.706977e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 654 - CA_Lyso_81 CD1_Lyso_84 1 1.172304e-02 1.681217e-04 ; 0.492906 2.043605e-01 5.719373e-01 1.075274e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 630 655 - CA_Lyso_81 CD2_Lyso_84 1 0.000000e+00 5.471887e-05 ; 0.441413 -5.471887e-05 9.689678e-03 8.044465e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 630 656 - CA_Lyso_81 C_Lyso_84 1 1.612571e-02 2.350916e-04 ; 0.494257 2.765289e-01 2.910617e-01 6.091175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 630 657 - CA_Lyso_81 N_Lyso_85 1 1.077407e-02 8.607590e-05 ; 0.447113 3.371459e-01 9.460129e-01 5.582500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 630 659 - CA_Lyso_81 CA_Lyso_85 1 2.782746e-02 5.705315e-04 ; 0.523160 3.393184e-01 9.868341e-01 9.341175e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 660 - CA_Lyso_81 CB_Lyso_85 1 1.551134e-02 1.772331e-04 ; 0.474587 3.393859e-01 9.881291e-01 2.731775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 661 - CA_Lyso_81 CG_Lyso_85 1 1.036790e-02 1.270051e-04 ; 0.480126 2.115926e-01 8.233725e-02 5.486025e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 662 - CA_Lyso_81 CD_Lyso_85 1 7.788913e-03 7.914637e-05 ; 0.465399 1.916297e-01 5.584823e-02 6.536300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 663 - CA_Lyso_81 CE_Lyso_85 1 3.425569e-03 2.698170e-05 ; 0.446056 1.087267e-01 3.010375e-02 3.634307e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 664 - CA_Lyso_81 CD_Lyso_86 1 0.000000e+00 3.052625e-05 ; 0.420458 -3.052625e-05 7.363125e-04 1.004010e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 630 672 - CA_Lyso_81 CA_Lyso_108 1 1.603509e-02 5.383715e-04 ; 0.567983 1.193991e-01 1.370946e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 837 - CA_Lyso_81 CB_Lyso_108 1 1.786377e-02 3.039087e-04 ; 0.507141 2.625084e-01 2.216063e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 838 - CA_Lyso_81 CG_Lyso_108 1 1.655734e-02 2.355595e-04 ; 0.492249 2.909516e-01 3.852878e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 630 839 - CA_Lyso_81 CD_Lyso_108 1 1.081157e-02 1.032902e-04 ; 0.460640 2.829166e-01 3.295564e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 630 840 - CA_Lyso_81 OE1_Lyso_108 1 3.869387e-03 1.445736e-05 ; 0.393920 2.589021e-01 2.065980e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 630 841 - CA_Lyso_81 OE2_Lyso_108 1 3.869387e-03 1.445736e-05 ; 0.393920 2.589021e-01 2.065980e-01 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 630 842 - CA_Lyso_81 C_Lyso_108 1 0.000000e+00 2.899805e-05 ; 0.418663 -2.899805e-05 4.175000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 630 843 - CA_Lyso_81 CA_Lyso_109 1 0.000000e+00 9.170400e-05 ; 0.460821 -9.170400e-05 9.625250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 846 - CA_Lyso_81 CB_Lyso_109 1 0.000000e+00 1.018897e-04 ; 0.464884 -1.018897e-04 3.445750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 847 - CA_Lyso_81 OG1_Lyso_109 1 0.000000e+00 9.802105e-06 ; 0.382481 -9.802105e-06 1.239000e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 630 848 - CA_Lyso_81 CG2_Lyso_109 1 0.000000e+00 3.102338e-05 ; 0.421025 -3.102338e-05 1.767875e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 630 849 - CA_Lyso_81 CA_Lyso_112 1 0.000000e+00 1.011250e-04 ; 0.464592 -1.011250e-04 3.722000e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 630 864 - CB_Lyso_81 CA_Lyso_82 1 0.000000e+00 5.210824e-05 ; 0.439618 -5.210824e-05 9.999917e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 638 - CB_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.096913e-04 ; 0.467751 -1.096913e-04 4.379005e-02 3.226172e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 639 - CB_Lyso_81 C_Lyso_82 1 0.000000e+00 1.121854e-05 ; 0.386807 -1.121854e-05 8.380909e-01 5.452898e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 631 640 - CB_Lyso_81 N_Lyso_83 1 2.322331e-03 1.210920e-05 ; 0.416420 1.113455e-01 9.745978e-01 1.118176e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 631 642 - CB_Lyso_81 CA_Lyso_83 1 5.749178e-03 7.981035e-05 ; 0.490240 1.035362e-01 9.970540e-01 1.331536e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 643 - CB_Lyso_81 CB_Lyso_83 1 4.674745e-03 6.969389e-05 ; 0.496104 7.839009e-02 2.989021e-01 6.509130e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 644 - CB_Lyso_81 CG_Lyso_83 1 0.000000e+00 1.243817e-05 ; 0.390148 -1.243817e-05 3.715995e-03 6.770661e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 645 - CB_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.253679e-05 ; 0.390405 -1.253679e-05 1.040947e-03 3.402990e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 646 - CB_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.715731e-05 ; 0.400747 -1.715731e-05 3.226075e-04 4.206820e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 647 - CB_Lyso_81 NZ_Lyso_83 1 0.000000e+00 1.150247e-05 ; 0.387614 -1.150247e-05 4.570500e-05 2.487540e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 631 648 - CB_Lyso_81 C_Lyso_83 1 5.571081e-03 5.591145e-05 ; 0.464437 1.387772e-01 3.220813e-01 2.167649e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 631 649 - CB_Lyso_81 N_Lyso_84 1 3.601312e-03 1.155537e-05 ; 0.384050 2.805934e-01 9.992987e-01 4.266562e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 631 651 - CB_Lyso_81 CA_Lyso_84 1 5.164847e-03 3.121956e-05 ; 0.426804 2.136132e-01 1.000000e+00 1.570477e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 652 - CB_Lyso_81 CB_Lyso_84 1 2.188833e-03 5.199202e-06 ; 0.365276 2.303715e-01 9.999909e-01 1.133715e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 653 - CB_Lyso_81 CG_Lyso_84 1 2.360945e-03 7.088324e-06 ; 0.379819 1.965931e-01 9.999369e-01 2.186448e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 654 - CB_Lyso_81 CD1_Lyso_84 1 2.374290e-03 6.395916e-06 ; 0.373017 2.203457e-01 9.233015e-01 1.272094e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 655 - CB_Lyso_81 CD2_Lyso_84 1 5.084432e-03 4.326470e-05 ; 0.451837 1.493795e-01 2.555574e-01 1.399507e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 656 - CB_Lyso_81 C_Lyso_84 1 9.029036e-03 8.234276e-05 ; 0.457085 2.475126e-01 2.470270e-01 2.006757e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 631 657 - CB_Lyso_81 N_Lyso_85 1 7.196082e-03 4.474844e-05 ; 0.428825 2.893040e-01 3.731393e-01 2.498675e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 631 659 - CB_Lyso_81 CA_Lyso_85 1 2.303329e-02 4.674585e-04 ; 0.522273 2.837323e-01 3.348253e-01 9.996950e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 660 - CB_Lyso_81 CB_Lyso_85 1 1.363772e-02 1.959305e-04 ; 0.493053 2.373129e-01 1.357705e-01 9.594800e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 661 - CB_Lyso_81 CD_Lyso_85 1 0.000000e+00 1.821313e-05 ; 0.402747 -1.821313e-05 7.831500e-04 2.569172e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 663 - CB_Lyso_81 CE_Lyso_85 1 0.000000e+00 1.854751e-05 ; 0.403358 -1.854751e-05 1.210060e-03 4.580817e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 664 - CB_Lyso_81 CA_Lyso_108 1 1.654382e-02 2.322458e-04 ; 0.491155 2.946209e-01 4.137828e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 837 - CB_Lyso_81 CB_Lyso_108 1 5.187761e-03 2.098218e-05 ; 0.399158 3.206633e-01 6.865956e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 838 - CB_Lyso_81 CG_Lyso_108 1 4.256021e-03 1.362914e-05 ; 0.383923 3.322607e-01 8.602826e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 631 839 - CB_Lyso_81 CD_Lyso_108 1 3.262332e-03 8.467707e-06 ; 0.370715 3.142175e-01 6.057124e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 631 840 - CB_Lyso_81 OE1_Lyso_108 1 1.134504e-03 1.134281e-06 ; 0.316217 2.836820e-01 3.344977e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 631 841 - CB_Lyso_81 OE2_Lyso_108 1 1.134504e-03 1.134281e-06 ; 0.316217 2.836820e-01 3.344977e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 631 842 - CB_Lyso_81 C_Lyso_108 1 7.225704e-03 6.154209e-05 ; 0.451907 2.120939e-01 8.314380e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 631 843 - CB_Lyso_81 O_Lyso_108 1 2.368494e-03 1.141774e-05 ; 0.411009 1.228300e-01 1.465529e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 631 844 - CB_Lyso_81 CA_Lyso_109 1 1.351260e-02 2.748072e-04 ; 0.522454 1.661076e-01 3.399969e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 846 - CB_Lyso_81 OG1_Lyso_109 1 0.000000e+00 3.149149e-06 ; 0.347949 -3.149149e-06 5.643075e-04 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 631 848 - CB_Lyso_81 CG2_Lyso_109 1 4.444962e-03 5.288097e-05 ; 0.477792 9.340641e-02 8.270117e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 849 - CB_Lyso_81 CB_Lyso_111 1 0.000000e+00 6.605339e-05 ; 0.448392 -6.605339e-05 1.092500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 858 - CB_Lyso_81 CG1_Lyso_111 1 0.000000e+00 1.746475e-05 ; 0.401341 -1.746475e-05 4.435250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 859 - CB_Lyso_81 CG2_Lyso_111 1 0.000000e+00 1.515677e-05 ; 0.396628 -1.515677e-05 1.667950e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 860 - CB_Lyso_81 CA_Lyso_112 1 1.111493e-02 2.441402e-04 ; 0.529203 1.265069e-01 1.574149e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 631 864 - CB_Lyso_81 CB_Lyso_112 1 9.600790e-03 8.846919e-05 ; 0.457876 2.604725e-01 2.130044e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 631 865 - CG_Lyso_81 O_Lyso_81 1 0.000000e+00 1.955537e-06 ; 0.334405 -1.955537e-06 9.919098e-01 7.215164e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 632 636 - CG_Lyso_81 N_Lyso_82 1 0.000000e+00 2.020618e-06 ; 0.335318 -2.020618e-06 9.967350e-01 7.833683e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 632 637 - CG_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.286033e-05 ; 0.391235 -1.286033e-05 9.801334e-01 4.343948e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 638 - CG_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.291721e-05 ; 0.391379 -1.291721e-05 3.703651e-02 3.802468e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 639 - CG_Lyso_81 C_Lyso_82 1 2.104901e-03 1.204754e-05 ; 0.422939 9.194016e-02 7.641450e-01 1.278613e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 632 640 - CG_Lyso_81 N_Lyso_83 1 1.450340e-03 2.764595e-06 ; 0.352122 1.902165e-01 9.760481e-01 2.415956e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 632 642 - CG_Lyso_81 CA_Lyso_83 1 3.374927e-03 1.680194e-05 ; 0.413221 1.694765e-01 9.781902e-01 3.624020e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 643 - CG_Lyso_81 CB_Lyso_83 1 3.358668e-03 1.529256e-05 ; 0.407117 1.844140e-01 9.547060e-01 2.645389e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 644 - CG_Lyso_81 CG_Lyso_83 1 2.412715e-03 1.659130e-05 ; 0.436076 8.771454e-02 1.676973e-01 3.046315e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 645 - CG_Lyso_81 CD_Lyso_83 1 0.000000e+00 5.642721e-06 ; 0.365278 -5.642721e-06 1.536063e-02 1.606277e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 646 - CG_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.740554e-06 ; 0.352976 -3.740554e-06 4.126735e-03 1.990724e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 647 - CG_Lyso_81 NZ_Lyso_83 1 0.000000e+00 2.370878e-06 ; 0.339815 -2.370878e-06 6.026450e-04 1.383534e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 632 648 - CG_Lyso_81 C_Lyso_83 1 6.051360e-03 3.243791e-05 ; 0.418344 2.822235e-01 8.275542e-01 3.423045e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 632 649 - CG_Lyso_81 N_Lyso_84 1 2.197638e-03 3.564717e-06 ; 0.342777 3.387095e-01 9.752171e-01 1.425325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 632 651 - CG_Lyso_81 CA_Lyso_84 1 5.333964e-03 2.502552e-05 ; 0.409156 2.842216e-01 9.786848e-01 3.893905e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 652 - CG_Lyso_81 CB_Lyso_84 1 2.177252e-03 4.209279e-06 ; 0.352953 2.815463e-01 9.900967e-01 4.149665e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 653 - CG_Lyso_81 CG_Lyso_84 1 1.560064e-03 2.619733e-06 ; 0.344762 2.322565e-01 9.956413e-01 1.088157e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 654 - CG_Lyso_81 CD1_Lyso_84 1 1.877540e-03 3.664340e-06 ; 0.353510 2.405042e-01 9.201055e-01 8.565930e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 655 - CG_Lyso_81 CD2_Lyso_84 1 4.148911e-03 2.206971e-05 ; 0.417808 1.949896e-01 3.876954e-01 8.745790e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 656 - CG_Lyso_81 N_Lyso_85 1 0.000000e+00 1.556744e-06 ; 0.328109 -1.556744e-06 1.086860e-03 9.526000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 632 659 - CG_Lyso_81 CA_Lyso_85 1 0.000000e+00 2.009755e-05 ; 0.406065 -2.009755e-05 3.790500e-05 5.784250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 660 - CG_Lyso_81 CA_Lyso_108 1 1.136468e-02 1.155488e-04 ; 0.465445 2.794400e-01 3.080134e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 837 - CG_Lyso_81 CB_Lyso_108 1 4.502009e-03 1.643359e-05 ; 0.392393 3.083332e-01 5.402233e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 838 - CG_Lyso_81 CG_Lyso_108 1 4.401190e-03 1.531169e-05 ; 0.389262 3.162693e-01 6.303673e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 632 839 - CG_Lyso_81 CD_Lyso_108 1 3.897854e-03 1.271564e-05 ; 0.385111 2.987122e-01 4.480470e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 632 840 - CG_Lyso_81 OE1_Lyso_108 1 1.133487e-03 1.218174e-06 ; 0.320048 2.636720e-01 2.266773e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 632 841 - CG_Lyso_81 OE2_Lyso_108 1 1.133487e-03 1.218174e-06 ; 0.320048 2.636720e-01 2.266773e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 632 842 - CG_Lyso_81 C_Lyso_108 1 4.760567e-03 2.370856e-05 ; 0.413245 2.389748e-01 1.402296e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 632 843 - CG_Lyso_81 O_Lyso_108 1 2.215751e-03 6.063550e-06 ; 0.373997 2.024207e-01 6.888742e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 632 844 - CG_Lyso_81 N_Lyso_109 1 1.336030e-03 4.921696e-06 ; 0.392991 9.066872e-02 7.841367e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 632 845 - CG_Lyso_81 CA_Lyso_109 1 1.062281e-02 1.175880e-04 ; 0.472085 2.399140e-01 1.428142e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 846 - CG_Lyso_81 CB_Lyso_109 1 5.608168e-03 6.903253e-05 ; 0.480513 1.139012e-01 1.231943e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 847 - CG_Lyso_81 CG2_Lyso_109 1 4.391898e-03 2.862951e-05 ; 0.432209 1.684343e-01 3.557325e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 849 - CG_Lyso_81 CG1_Lyso_111 1 0.000000e+00 7.080520e-06 ; 0.372253 -7.080520e-06 4.992250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 859 - CG_Lyso_81 CA_Lyso_112 1 1.173007e-02 1.273017e-04 ; 0.470532 2.702136e-01 2.574259e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 864 - CG_Lyso_81 CB_Lyso_112 1 2.609443e-03 5.424479e-06 ; 0.357247 3.138178e-01 6.010220e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 865 - CG_Lyso_81 CB_Lyso_115 1 0.000000e+00 1.925045e-05 ; 0.404610 -1.925045e-05 5.821750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 632 885 - CG_Lyso_81 OG1_Lyso_115 1 0.000000e+00 1.625167e-06 ; 0.329287 -1.625167e-06 8.198500e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 632 886 - CG_Lyso_81 CG2_Lyso_115 1 0.000000e+00 5.330635e-06 ; 0.363551 -5.330635e-06 5.773275e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 632 887 - OD1_Lyso_81 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 633 - OD1_Lyso_81 C_Lyso_81 1 0.000000e+00 2.196778e-07 ; 0.278708 -2.196778e-07 9.964442e-01 6.722725e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 635 - OD1_Lyso_81 O_Lyso_81 1 0.000000e+00 8.603025e-07 ; 0.312287 -8.603025e-07 9.843409e-01 5.539977e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 636 - OD1_Lyso_81 N_Lyso_82 1 0.000000e+00 1.322164e-06 ; 0.323673 -1.322164e-06 9.795880e-01 2.738380e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 633 637 - OD1_Lyso_81 CA_Lyso_82 1 7.265596e-04 1.775889e-06 ; 0.367021 7.431332e-02 9.790163e-01 2.307875e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 638 - OD1_Lyso_81 CB_Lyso_82 1 0.000000e+00 8.557737e-06 ; 0.378178 -8.557737e-06 7.658201e-02 2.750007e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 633 639 - OD1_Lyso_81 C_Lyso_82 1 8.486858e-04 1.388324e-06 ; 0.343261 1.297010e-01 9.689095e-01 7.779573e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 640 - OD1_Lyso_81 O_Lyso_82 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.043579e-01 1.892298e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 641 - OD1_Lyso_81 N_Lyso_83 1 2.015889e-04 5.141362e-08 ; 0.251827 1.976038e-01 9.790794e-01 2.099179e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 633 642 - OD1_Lyso_81 CA_Lyso_83 1 5.659757e-04 4.523185e-07 ; 0.304631 1.770481e-01 9.790678e-01 3.130675e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 643 - OD1_Lyso_81 CB_Lyso_83 1 5.737246e-04 4.263312e-07 ; 0.300959 1.930189e-01 9.780669e-01 2.292553e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 644 - OD1_Lyso_81 CG_Lyso_83 1 1.226285e-03 2.150629e-06 ; 0.347266 1.748063e-01 7.254028e-01 2.422902e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 645 - OD1_Lyso_81 CD_Lyso_83 1 5.097710e-04 7.669595e-07 ; 0.338506 8.470672e-02 7.556810e-02 1.455420e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 646 - OD1_Lyso_81 CE_Lyso_83 1 0.000000e+00 9.778447e-06 ; 0.382404 -9.778447e-06 1.069404e-02 1.385376e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 647 - OD1_Lyso_81 NZ_Lyso_83 1 0.000000e+00 1.736874e-06 ; 0.331116 -1.736874e-06 1.050127e-03 9.874197e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 633 648 - OD1_Lyso_81 C_Lyso_83 1 1.086357e-03 1.111840e-06 ; 0.317452 2.653645e-01 9.732169e-01 5.587282e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 649 - OD1_Lyso_81 O_Lyso_83 1 3.879311e-03 2.181460e-05 ; 0.421695 1.724654e-01 7.741371e-01 2.706101e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 650 - OD1_Lyso_81 N_Lyso_84 1 3.358694e-04 8.325117e-08 ; 0.250632 3.387587e-01 9.761508e-01 8.416275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 633 651 - OD1_Lyso_81 CA_Lyso_84 1 1.846177e-03 2.925207e-06 ; 0.341440 2.912929e-01 9.703824e-01 3.364867e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 652 - OD1_Lyso_81 CB_Lyso_84 1 1.100304e-03 1.017444e-06 ; 0.312128 2.974782e-01 9.644274e-01 2.965237e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 653 - OD1_Lyso_81 CG_Lyso_84 1 8.982822e-04 8.060362e-07 ; 0.310568 2.502713e-01 9.700780e-01 7.468960e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 654 - OD1_Lyso_81 CD1_Lyso_84 1 1.761482e-03 3.063089e-06 ; 0.346774 2.532425e-01 7.901514e-01 5.742110e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 633 655 - OD1_Lyso_81 CD2_Lyso_84 1 2.124283e-03 5.431383e-06 ; 0.369785 2.077085e-01 3.798777e-01 6.691765e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 633 656 - OD1_Lyso_81 C_Lyso_84 1 1.476880e-03 5.662093e-06 ; 0.395614 9.630607e-02 8.749825e-03 8.182350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 657 - OD1_Lyso_81 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 658 - OD1_Lyso_81 N_Lyso_85 1 0.000000e+00 4.894918e-07 ; 0.297951 -4.894918e-07 1.179060e-03 2.497250e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 633 659 - OD1_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 667 - OD1_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 674 - OD1_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 681 - OD1_Lyso_81 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 693 - OD1_Lyso_81 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 698 - OD1_Lyso_81 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 699 - OD1_Lyso_81 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 701 - OD1_Lyso_81 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 707 - OD1_Lyso_81 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 715 - OD1_Lyso_81 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 720 - OD1_Lyso_81 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 721 - OD1_Lyso_81 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 723 - OD1_Lyso_81 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 728 - OD1_Lyso_81 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 735 - OD1_Lyso_81 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 746 - OD1_Lyso_81 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 757 - OD1_Lyso_81 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 762 - OD1_Lyso_81 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 767 - OD1_Lyso_81 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 772 - OD1_Lyso_81 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 780 - OD1_Lyso_81 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 785 - OD1_Lyso_81 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 788 - OD1_Lyso_81 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 796 - OD1_Lyso_81 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 803 - OD1_Lyso_81 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 814 - OD1_Lyso_81 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 820 - OD1_Lyso_81 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 823 - OD1_Lyso_81 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 831 - OD1_Lyso_81 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 835 - OD1_Lyso_81 CA_Lyso_108 1 1.964157e-03 1.270512e-05 ; 0.431652 7.591257e-02 5.885397e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 837 - OD1_Lyso_81 CB_Lyso_108 1 1.421500e-03 3.441629e-06 ; 0.366440 1.467809e-01 2.334856e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 838 - OD1_Lyso_81 CG_Lyso_108 1 2.241744e-03 1.025322e-05 ; 0.407423 1.225327e-01 1.457081e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 633 839 - OD1_Lyso_81 CD_Lyso_108 1 0.000000e+00 8.390771e-07 ; 0.311638 -8.390771e-07 1.220562e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 840 - OD1_Lyso_81 OE1_Lyso_108 1 1.550828e-03 2.463128e-06 ; 0.341576 2.441070e-01 1.549463e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 633 841 - OD1_Lyso_81 OE2_Lyso_108 1 1.550828e-03 2.463128e-06 ; 0.341576 2.441070e-01 1.549463e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 633 842 - OD1_Lyso_81 O_Lyso_108 1 4.332951e-03 1.948024e-05 ; 0.406258 2.409425e-01 1.456991e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 844 - OD1_Lyso_81 N_Lyso_109 1 0.000000e+00 5.159421e-07 ; 0.299261 -5.159421e-07 8.190175e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 633 845 - OD1_Lyso_81 OG1_Lyso_109 1 0.000000e+00 4.037730e-07 ; 0.293210 -4.037730e-07 6.452825e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 633 848 - OD1_Lyso_81 C_Lyso_109 1 0.000000e+00 1.274007e-06 ; 0.322674 -1.274007e-06 3.770500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 633 850 - OD1_Lyso_81 O_Lyso_109 1 0.000000e+00 4.243649e-06 ; 0.356707 -4.243649e-06 8.677500e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 851 - OD1_Lyso_81 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 855 - OD1_Lyso_81 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 862 - OD1_Lyso_81 CA_Lyso_112 1 6.040460e-03 3.422313e-05 ; 0.422223 2.665387e-01 2.396724e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 864 - OD1_Lyso_81 CB_Lyso_112 1 1.215025e-03 1.195387e-06 ; 0.315370 3.087464e-01 5.445811e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 633 865 - OD1_Lyso_81 O_Lyso_112 1 0.000000e+00 3.807384e-06 ; 0.353497 -3.807384e-06 2.269575e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 633 867 - OD1_Lyso_81 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 871 - OD1_Lyso_81 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 882 - OD1_Lyso_81 CB_Lyso_115 1 0.000000e+00 6.896636e-06 ; 0.371438 -6.896636e-06 1.707500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 633 885 - OD1_Lyso_81 OG1_Lyso_115 1 0.000000e+00 6.376911e-07 ; 0.304591 -6.376911e-07 9.152500e-06 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 633 886 - OD1_Lyso_81 CG2_Lyso_115 1 0.000000e+00 1.646541e-06 ; 0.329646 -1.646541e-06 7.187000e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 633 887 - OD1_Lyso_81 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 889 - OD1_Lyso_81 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 894 - OD1_Lyso_81 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 897 - OD1_Lyso_81 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 903 - OD1_Lyso_81 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 911 - OD1_Lyso_81 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 922 - OD1_Lyso_81 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 930 - OD1_Lyso_81 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 938 - OD1_Lyso_81 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 944 - OD1_Lyso_81 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 947 - OD1_Lyso_81 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 953 - OD1_Lyso_81 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 956 - OD1_Lyso_81 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 965 - OD1_Lyso_81 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 976 - OD1_Lyso_81 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 990 - OD1_Lyso_81 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 995 - OD1_Lyso_81 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 996 - OD1_Lyso_81 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 998 - OD1_Lyso_81 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1004 - OD1_Lyso_81 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1005 - OD1_Lyso_81 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1007 - OD1_Lyso_81 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1012 - OD1_Lyso_81 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1017 - OD1_Lyso_81 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1024 - OD1_Lyso_81 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1029 - OD1_Lyso_81 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1032 - OD1_Lyso_81 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1040 - OD1_Lyso_81 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1045 - OD1_Lyso_81 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1054 - OD1_Lyso_81 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1060 - OD1_Lyso_81 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1071 - OD1_Lyso_81 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1085 - OD1_Lyso_81 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1097 - OD1_Lyso_81 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1102 - OD1_Lyso_81 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1105 - OD1_Lyso_81 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1111 - OD1_Lyso_81 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1114 - OD1_Lyso_81 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1121 - OD1_Lyso_81 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1128 - OD1_Lyso_81 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1133 - OD1_Lyso_81 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1136 - OD1_Lyso_81 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1147 - OD1_Lyso_81 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1152 - OD1_Lyso_81 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1161 - OD1_Lyso_81 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1172 - OD1_Lyso_81 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1179 - OD1_Lyso_81 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1187 - OD1_Lyso_81 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1194 - OD1_Lyso_81 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1201 - OD1_Lyso_81 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1206 - OD1_Lyso_81 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1217 - OD1_Lyso_81 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1224 - OD1_Lyso_81 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1228 - OD1_Lyso_81 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1235 - OD1_Lyso_81 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1249 - OD1_Lyso_81 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1254 - OD1_Lyso_81 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1255 - OD1_Lyso_81 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1257 - OD1_Lyso_81 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1262 - OD1_Lyso_81 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 633 1274 - OD1_Lyso_81 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1283 - OD1_Lyso_81 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 633 1284 - ND2_Lyso_81 C_Lyso_81 1 0.000000e+00 1.733414e-05 ; 0.401090 -1.733414e-05 9.988639e-01 9.470396e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 635 - ND2_Lyso_81 O_Lyso_81 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 4.789677e-02 2.571895e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 634 636 - ND2_Lyso_81 N_Lyso_82 1 0.000000e+00 2.320106e-05 ; 0.410953 -2.320106e-05 6.245090e-01 3.745802e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 634 637 - ND2_Lyso_81 CA_Lyso_82 1 0.000000e+00 7.488298e-05 ; 0.453105 -7.488298e-05 3.693759e-01 2.786608e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 638 - ND2_Lyso_81 CB_Lyso_82 1 0.000000e+00 4.010851e-05 ; 0.430133 -4.010851e-05 6.428725e-03 3.608345e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 639 - ND2_Lyso_81 C_Lyso_82 1 0.000000e+00 2.263461e-06 ; 0.338504 -2.263461e-06 2.428547e-03 9.607443e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 640 - ND2_Lyso_81 N_Lyso_83 1 1.727629e-03 7.476429e-06 ; 0.403683 9.980377e-02 1.960490e-01 2.815267e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 634 642 - ND2_Lyso_81 CA_Lyso_83 1 6.454478e-03 7.631998e-05 ; 0.477305 1.364659e-01 7.559791e-01 5.321727e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 643 - ND2_Lyso_81 CB_Lyso_83 1 4.029174e-03 2.693734e-05 ; 0.434033 1.506667e-01 6.839854e-01 3.653116e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 644 - ND2_Lyso_81 CG_Lyso_83 1 0.000000e+00 2.929886e-05 ; 0.419023 -2.929886e-05 6.766279e-02 4.211035e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 645 - ND2_Lyso_81 CD_Lyso_83 1 0.000000e+00 7.477857e-06 ; 0.373951 -7.477857e-06 1.987554e-02 3.147331e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 646 - ND2_Lyso_81 CE_Lyso_83 1 0.000000e+00 2.274670e-05 ; 0.410276 -2.274670e-05 9.128500e-03 3.443995e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 647 - ND2_Lyso_81 NZ_Lyso_83 1 0.000000e+00 3.624328e-06 ; 0.352048 -3.624328e-06 1.726647e-03 2.067335e-02 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 634 648 - ND2_Lyso_81 C_Lyso_83 1 0.000000e+00 9.201982e-06 ; 0.380473 -9.201982e-06 5.817562e-03 8.379827e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 649 - ND2_Lyso_81 N_Lyso_84 1 3.570944e-03 1.374836e-05 ; 0.395893 2.318758e-01 1.411590e-01 1.554220e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 634 651 - ND2_Lyso_81 CA_Lyso_84 1 8.505334e-03 9.017910e-05 ; 0.468708 2.005473e-01 4.119810e-01 8.341620e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 652 - ND2_Lyso_81 CB_Lyso_84 1 3.466104e-03 1.248035e-05 ; 0.391499 2.406558e-01 7.341824e-01 6.814917e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 653 - ND2_Lyso_81 CG_Lyso_84 1 1.868184e-03 4.077490e-06 ; 0.360160 2.139865e-01 9.347368e-01 1.457367e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 654 - ND2_Lyso_81 CD1_Lyso_84 1 1.323703e-03 1.954835e-06 ; 0.337458 2.240839e-01 8.219734e-01 1.053087e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 655 - ND2_Lyso_81 CD2_Lyso_84 1 2.059497e-03 8.132608e-06 ; 0.397568 1.303865e-01 1.364783e-01 1.081301e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 656 - ND2_Lyso_81 C_Lyso_84 1 0.000000e+00 5.369244e-06 ; 0.363769 -5.369244e-06 1.160000e-06 1.010347e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 657 - ND2_Lyso_81 CA_Lyso_108 1 7.876346e-03 4.858250e-05 ; 0.428245 3.192344e-01 6.677809e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 837 - ND2_Lyso_81 CB_Lyso_108 1 2.124853e-03 3.437313e-06 ; 0.342622 3.283815e-01 7.977774e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 838 - ND2_Lyso_81 CG_Lyso_108 1 1.491760e-03 1.707751e-06 ; 0.323435 3.257718e-01 7.583020e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 634 839 - ND2_Lyso_81 CD_Lyso_108 1 1.139024e-03 1.065701e-06 ; 0.312740 3.043483e-01 4.999427e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 840 - ND2_Lyso_81 OE1_Lyso_108 1 2.345961e-04 5.058775e-08 ; 0.244880 2.719795e-01 2.664193e-01 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 634 841 - ND2_Lyso_81 OE2_Lyso_108 1 2.345961e-04 5.058775e-08 ; 0.244880 2.719795e-01 2.664193e-01 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 634 842 - ND2_Lyso_81 C_Lyso_108 1 2.562923e-03 5.409122e-06 ; 0.358150 3.035879e-01 4.926055e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 843 - ND2_Lyso_81 O_Lyso_108 1 1.058129e-03 1.020761e-06 ; 0.314338 2.742165e-01 2.782640e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 634 844 - ND2_Lyso_81 N_Lyso_109 1 2.218871e-03 4.595887e-06 ; 0.357031 2.678150e-01 2.456949e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 634 845 - ND2_Lyso_81 CA_Lyso_109 1 4.808364e-03 1.887841e-05 ; 0.397187 3.061746e-01 5.180164e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 846 - ND2_Lyso_81 CB_Lyso_109 1 7.505691e-03 5.017183e-05 ; 0.434022 2.807123e-01 3.157286e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 847 - ND2_Lyso_81 OG1_Lyso_109 1 7.337718e-04 6.720209e-07 ; 0.311628 2.002992e-01 6.610339e-02 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 634 848 - ND2_Lyso_81 CG2_Lyso_109 1 2.034980e-03 3.840025e-06 ; 0.351530 2.696041e-01 2.543927e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 849 - ND2_Lyso_81 O_Lyso_109 1 0.000000e+00 1.404089e-06 ; 0.325299 -1.404089e-06 1.325750e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 634 851 - ND2_Lyso_81 CA_Lyso_111 1 0.000000e+00 1.976771e-05 ; 0.405505 -1.976771e-05 4.459000e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 857 - ND2_Lyso_81 CB_Lyso_111 1 0.000000e+00 1.554913e-05 ; 0.397474 -1.554913e-05 3.782000e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 858 - ND2_Lyso_81 CG1_Lyso_111 1 0.000000e+00 5.637098e-06 ; 0.365248 -5.637098e-06 3.746625e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 859 - ND2_Lyso_81 CG2_Lyso_111 1 0.000000e+00 4.746888e-06 ; 0.360054 -4.746888e-06 1.302360e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 860 - ND2_Lyso_81 C_Lyso_111 1 0.000000e+00 3.040893e-06 ; 0.346937 -3.040893e-06 4.348925e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 861 - ND2_Lyso_81 CA_Lyso_112 1 8.899484e-03 6.733803e-05 ; 0.443080 2.940419e-01 4.091503e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 864 - ND2_Lyso_81 CB_Lyso_112 1 1.453014e-03 1.615969e-06 ; 0.321880 3.266227e-01 7.709536e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 865 - ND2_Lyso_81 C_Lyso_112 1 0.000000e+00 3.676992e-06 ; 0.352472 -3.676992e-06 8.613750e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 634 866 - ND2_Lyso_81 CA_Lyso_115 1 0.000000e+00 2.910641e-05 ; 0.418793 -2.910641e-05 3.925000e-07 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 634 884 - ND2_Lyso_81 CD2_Lyso_118 1 0.000000e+00 8.261597e-06 ; 0.377070 -8.261597e-06 9.515000e-06 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 634 909 - C_Lyso_81 O_Lyso_82 1 0.000000e+00 1.048846e-05 ; 0.384644 -1.048846e-05 9.952990e-01 8.677247e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 635 641 - C_Lyso_81 N_Lyso_83 1 0.000000e+00 7.486871e-07 ; 0.308692 -7.486871e-07 1.000000e+00 9.079083e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 635 642 - C_Lyso_81 CA_Lyso_83 1 0.000000e+00 3.564822e-06 ; 0.351563 -3.564822e-06 9.999910e-01 7.089257e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 635 643 - C_Lyso_81 CB_Lyso_83 1 0.000000e+00 1.324271e-05 ; 0.392191 -1.324271e-05 5.291705e-01 1.596266e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 644 - C_Lyso_81 CG_Lyso_83 1 0.000000e+00 5.505718e-06 ; 0.364531 -5.505718e-06 1.258960e-03 1.392203e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 645 - C_Lyso_81 CD_Lyso_83 1 0.000000e+00 4.130070e-06 ; 0.355901 -4.130070e-06 6.486600e-04 2.535438e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 646 - C_Lyso_81 CE_Lyso_83 1 0.000000e+00 6.138445e-06 ; 0.367851 -6.138445e-06 5.002750e-05 1.783723e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 647 - C_Lyso_81 C_Lyso_83 1 3.381904e-03 1.550888e-05 ; 0.407602 1.843666e-01 9.932678e-01 2.754778e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 635 649 - C_Lyso_81 N_Lyso_84 1 1.883557e-03 3.012485e-06 ; 0.341972 2.944237e-01 9.999913e-01 3.262735e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 635 651 - C_Lyso_81 CA_Lyso_84 1 5.839380e-03 3.173119e-05 ; 0.419295 2.686502e-01 9.999998e-01 5.385712e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 635 652 - C_Lyso_81 CB_Lyso_84 1 6.599765e-03 3.918049e-05 ; 0.425524 2.779247e-01 9.813997e-01 4.413325e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 653 - C_Lyso_81 CG_Lyso_84 1 9.957399e-03 1.172185e-04 ; 0.476952 2.114636e-01 5.847829e-01 9.575915e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 635 654 - C_Lyso_81 CD1_Lyso_84 1 0.000000e+00 6.337310e-06 ; 0.368829 -6.337310e-06 3.701050e-04 3.525257e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 635 655 - C_Lyso_81 CD2_Lyso_84 1 0.000000e+00 8.472228e-06 ; 0.377862 -8.472228e-06 2.219000e-05 4.188640e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 635 656 - C_Lyso_81 C_Lyso_84 1 7.862765e-03 5.106270e-05 ; 0.431938 3.026822e-01 4.840058e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 635 657 - C_Lyso_81 N_Lyso_85 1 3.413432e-03 8.574827e-06 ; 0.368699 3.397013e-01 9.942089e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 635 659 - C_Lyso_81 CA_Lyso_85 1 1.017985e-02 7.626527e-05 ; 0.442348 3.397006e-01 9.941951e-01 4.471000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 635 660 - C_Lyso_81 CB_Lyso_85 1 4.698988e-03 1.624496e-05 ; 0.388853 3.398052e-01 9.962200e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 661 - C_Lyso_81 CG_Lyso_85 1 2.849808e-03 9.378669e-06 ; 0.385675 2.164861e-01 9.055703e-02 5.812700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 662 - C_Lyso_81 CD_Lyso_85 1 2.182995e-03 6.103830e-06 ; 0.375340 1.951835e-01 5.984411e-02 2.898875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 663 - C_Lyso_81 CE_Lyso_85 1 1.100529e-03 1.949953e-06 ; 0.347859 1.552812e-01 3.996450e-02 1.951287e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 635 664 - C_Lyso_81 CG_Lyso_86 1 0.000000e+00 9.014891e-06 ; 0.379822 -9.014891e-06 2.254000e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 635 671 - C_Lyso_81 CD_Lyso_86 1 8.765378e-03 7.920443e-05 ; 0.456383 2.425112e-01 1.502122e-01 5.834500e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 635 672 - O_Lyso_81 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 636 - O_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999929e-01 9.991664e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 636 639 - O_Lyso_81 C_Lyso_82 1 0.000000e+00 4.601125e-07 ; 0.296419 -4.601125e-07 9.999939e-01 9.829183e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 636 640 - O_Lyso_81 O_Lyso_82 1 0.000000e+00 5.014552e-06 ; 0.361703 -5.014552e-06 9.999949e-01 8.626359e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 636 641 - O_Lyso_81 N_Lyso_83 1 0.000000e+00 6.411677e-07 ; 0.304729 -6.411677e-07 1.000000e+00 5.511732e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 636 642 - O_Lyso_81 CA_Lyso_83 1 0.000000e+00 2.055231e-06 ; 0.335793 -2.055231e-06 9.999829e-01 4.167203e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 636 643 - O_Lyso_81 CB_Lyso_83 1 0.000000e+00 3.248840e-05 ; 0.422647 -3.248840e-05 2.010439e-02 1.541767e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 644 - O_Lyso_81 CG_Lyso_83 1 0.000000e+00 4.619293e-06 ; 0.359237 -4.619293e-06 8.377500e-06 1.612236e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 645 - O_Lyso_81 C_Lyso_83 1 1.285733e-03 2.099536e-06 ; 0.343159 1.968421e-01 9.952264e-01 2.165638e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 636 649 - O_Lyso_81 O_Lyso_83 1 2.563232e-03 1.545113e-05 ; 0.426608 1.063054e-01 6.054192e-01 7.661333e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 636 650 - O_Lyso_81 N_Lyso_84 1 3.629304e-04 1.212375e-07 ; 0.263412 2.716125e-01 9.999599e-01 5.084037e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 636 651 - O_Lyso_81 CA_Lyso_84 1 1.213087e-03 1.527676e-06 ; 0.328617 2.408200e-01 1.000000e+00 9.252732e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 636 652 - O_Lyso_81 CB_Lyso_84 1 1.773794e-03 3.044634e-06 ; 0.346023 2.583517e-01 9.888751e-01 6.506625e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 653 - O_Lyso_81 CG_Lyso_84 1 4.497448e-03 2.590715e-05 ; 0.423392 1.951878e-01 5.841133e-01 1.312597e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 636 654 - O_Lyso_81 CD1_Lyso_84 1 0.000000e+00 2.010508e-06 ; 0.335178 -2.010508e-06 5.597050e-04 5.187537e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 636 655 - O_Lyso_81 CD2_Lyso_84 1 0.000000e+00 2.845241e-06 ; 0.345019 -2.845241e-06 4.159500e-05 7.658700e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 636 656 - O_Lyso_81 C_Lyso_84 1 1.871254e-03 2.575492e-06 ; 0.333520 3.398953e-01 9.979661e-01 4.964125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 636 657 - O_Lyso_81 O_Lyso_84 1 6.008667e-03 4.055983e-05 ; 0.434730 2.225359e-01 5.140695e-01 6.787367e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 636 658 - O_Lyso_81 N_Lyso_85 1 3.731315e-04 1.023729e-07 ; 0.254910 3.399999e-01 9.999988e-01 1.213850e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 636 659 - O_Lyso_81 CA_Lyso_85 1 1.893474e-03 2.636208e-06 ; 0.334159 3.400000e-01 9.999995e-01 6.485100e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 636 660 - O_Lyso_81 CB_Lyso_85 1 8.683088e-04 5.543853e-07 ; 0.293442 3.399982e-01 9.999658e-01 3.631725e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 661 - O_Lyso_81 CG_Lyso_85 1 1.443761e-03 1.744732e-06 ; 0.326366 2.986771e-01 4.477416e-01 1.036715e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 662 - O_Lyso_81 CD_Lyso_85 1 1.097265e-03 1.477238e-06 ; 0.332295 2.037569e-01 7.070068e-02 8.369750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 663 - O_Lyso_81 CE_Lyso_85 1 5.910176e-04 6.190218e-07 ; 0.318677 1.410701e-01 3.198328e-02 2.058652e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 636 664 - O_Lyso_81 NZ_Lyso_85 1 0.000000e+00 8.583621e-07 ; 0.312229 -8.583621e-07 1.042827e-03 1.210665e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 636 665 - O_Lyso_81 C_Lyso_85 1 0.000000e+00 9.008489e-07 ; 0.313488 -9.008489e-07 7.448625e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 636 666 - O_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 667 - O_Lyso_81 N_Lyso_86 1 0.000000e+00 7.573903e-07 ; 0.308989 -7.573903e-07 2.943000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 636 668 - O_Lyso_81 CG_Lyso_86 1 0.000000e+00 1.907045e-06 ; 0.333706 -1.907045e-06 8.144575e-04 5.001525e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 636 671 - O_Lyso_81 CD_Lyso_86 1 4.076100e-03 1.273405e-05 ; 0.382343 3.261842e-01 7.644087e-01 2.497025e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 636 672 - O_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 674 - O_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 681 - O_Lyso_81 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 693 - O_Lyso_81 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 698 - O_Lyso_81 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 699 - O_Lyso_81 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 701 - O_Lyso_81 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 707 - O_Lyso_81 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 715 - O_Lyso_81 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 720 - O_Lyso_81 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 721 - O_Lyso_81 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 723 - O_Lyso_81 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 728 - O_Lyso_81 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 735 - O_Lyso_81 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 746 - O_Lyso_81 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 757 - O_Lyso_81 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 762 - O_Lyso_81 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 767 - O_Lyso_81 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 772 - O_Lyso_81 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 780 - O_Lyso_81 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 785 - O_Lyso_81 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 788 - O_Lyso_81 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 796 - O_Lyso_81 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 803 - O_Lyso_81 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 814 - O_Lyso_81 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 820 - O_Lyso_81 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 823 - O_Lyso_81 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 831 - O_Lyso_81 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 835 - O_Lyso_81 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 841 - O_Lyso_81 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 842 - O_Lyso_81 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 844 - O_Lyso_81 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 851 - O_Lyso_81 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 855 - O_Lyso_81 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 862 - O_Lyso_81 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 867 - O_Lyso_81 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 871 - O_Lyso_81 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 882 - O_Lyso_81 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 889 - O_Lyso_81 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 894 - O_Lyso_81 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 897 - O_Lyso_81 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 903 - O_Lyso_81 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 911 - O_Lyso_81 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 922 - O_Lyso_81 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 930 - O_Lyso_81 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 938 - O_Lyso_81 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 944 - O_Lyso_81 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 947 - O_Lyso_81 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 953 - O_Lyso_81 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 956 - O_Lyso_81 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 965 - O_Lyso_81 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 976 - O_Lyso_81 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 990 - O_Lyso_81 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 995 - O_Lyso_81 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 996 - O_Lyso_81 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 998 - O_Lyso_81 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1004 - O_Lyso_81 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1005 - O_Lyso_81 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1007 - O_Lyso_81 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1012 - O_Lyso_81 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1017 - O_Lyso_81 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1024 - O_Lyso_81 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1029 - O_Lyso_81 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1032 - O_Lyso_81 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1040 - O_Lyso_81 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1045 - O_Lyso_81 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1054 - O_Lyso_81 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1060 - O_Lyso_81 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1071 - O_Lyso_81 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1085 - O_Lyso_81 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1097 - O_Lyso_81 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1102 - O_Lyso_81 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1105 - O_Lyso_81 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1111 - O_Lyso_81 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1114 - O_Lyso_81 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1121 - O_Lyso_81 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1128 - O_Lyso_81 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1133 - O_Lyso_81 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1136 - O_Lyso_81 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1147 - O_Lyso_81 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1152 - O_Lyso_81 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1161 - O_Lyso_81 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1172 - O_Lyso_81 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1179 - O_Lyso_81 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1187 - O_Lyso_81 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1194 - O_Lyso_81 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1201 - O_Lyso_81 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1206 - O_Lyso_81 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1217 - O_Lyso_81 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1224 - O_Lyso_81 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1228 - O_Lyso_81 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1235 - O_Lyso_81 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1249 - O_Lyso_81 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1254 - O_Lyso_81 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1255 - O_Lyso_81 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1257 - O_Lyso_81 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1262 - O_Lyso_81 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 636 1274 - O_Lyso_81 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1283 - O_Lyso_81 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 636 1284 - N_Lyso_82 CA_Lyso_83 1 0.000000e+00 4.636543e-06 ; 0.359349 -4.636543e-06 1.000000e+00 9.998314e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 637 643 - N_Lyso_82 CB_Lyso_83 1 0.000000e+00 6.357060e-06 ; 0.368925 -6.357060e-06 3.561051e-01 2.174115e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 644 - N_Lyso_82 CG_Lyso_83 1 0.000000e+00 3.990332e-05 ; 0.429949 -3.990332e-05 1.131955e-02 1.152803e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 645 - N_Lyso_82 CD_Lyso_83 1 0.000000e+00 6.143279e-07 ; 0.303645 -6.143279e-07 3.967117e-03 7.109460e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 646 - N_Lyso_82 CE_Lyso_83 1 0.000000e+00 5.815937e-06 ; 0.366200 -5.815937e-06 6.759750e-05 3.171940e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 647 - N_Lyso_82 NZ_Lyso_83 1 0.000000e+00 2.530738e-06 ; 0.341668 -2.530738e-06 4.840000e-05 4.304822e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 637 648 - N_Lyso_82 C_Lyso_83 1 1.533711e-03 7.996323e-06 ; 0.416413 7.354221e-02 1.480744e-01 3.543353e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 637 649 - N_Lyso_82 N_Lyso_84 1 3.518586e-03 1.225761e-05 ; 0.389349 2.525054e-01 5.356363e-01 3.948720e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 637 651 - N_Lyso_82 CA_Lyso_84 1 9.772464e-03 1.134341e-04 ; 0.475835 2.104769e-01 1.279103e-01 2.135125e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 637 652 - N_Lyso_82 CB_Lyso_84 1 0.000000e+00 4.924990e-06 ; 0.361161 -4.924990e-06 1.422975e-04 8.405150e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 653 - N_Lyso_82 N_Lyso_85 1 0.000000e+00 1.073016e-06 ; 0.318090 -1.073016e-06 3.020550e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 637 659 - N_Lyso_82 CA_Lyso_85 1 6.472757e-03 7.429261e-05 ; 0.474944 1.409850e-01 2.085999e-02 6.098250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 637 660 - N_Lyso_82 CB_Lyso_85 1 7.359034e-03 4.678770e-05 ; 0.430413 2.893676e-01 3.736014e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 661 - N_Lyso_82 CG_Lyso_85 1 2.670288e-03 1.071738e-05 ; 0.398647 1.663290e-01 3.414636e-02 2.473950e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 662 - N_Lyso_82 CD_Lyso_85 1 1.727040e-03 4.475921e-06 ; 0.370621 1.665951e-01 3.432351e-02 2.373550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 663 - N_Lyso_82 CE_Lyso_85 1 1.081520e-03 1.851651e-06 ; 0.345876 1.579246e-01 2.899806e-02 6.405375e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 637 664 - N_Lyso_82 NZ_Lyso_85 1 9.476798e-04 3.129793e-06 ; 0.385901 7.173772e-02 6.057772e-03 1.501365e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 637 665 - N_Lyso_82 CG_Lyso_86 1 0.000000e+00 6.123563e-06 ; 0.367776 -6.123563e-06 3.640000e-06 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 637 671 - CA_Lyso_82 CB_Lyso_83 1 0.000000e+00 5.129533e-05 ; 0.439042 -5.129533e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 644 - CA_Lyso_82 CG_Lyso_83 1 0.000000e+00 4.808452e-05 ; 0.436684 -4.808452e-05 8.080419e-01 8.637422e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 645 - CA_Lyso_82 CD_Lyso_83 1 0.000000e+00 2.458550e-05 ; 0.412943 -2.458550e-05 2.548865e-01 3.041163e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 646 - CA_Lyso_82 CE_Lyso_83 1 0.000000e+00 3.656038e-05 ; 0.426826 -3.656038e-05 6.765373e-02 8.090810e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 647 - CA_Lyso_82 NZ_Lyso_83 1 0.000000e+00 8.025527e-05 ; 0.455728 -8.025527e-05 8.162255e-03 3.832449e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 638 648 - CA_Lyso_82 C_Lyso_83 1 0.000000e+00 1.223702e-05 ; 0.389619 -1.223702e-05 1.000000e+00 9.999930e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 638 649 - CA_Lyso_82 O_Lyso_83 1 0.000000e+00 8.090110e-05 ; 0.456033 -8.090110e-05 1.328233e-02 6.583221e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 638 650 - CA_Lyso_82 N_Lyso_84 1 0.000000e+00 5.209999e-06 ; 0.362858 -5.209999e-06 9.999908e-01 4.743407e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 638 651 - CA_Lyso_82 CA_Lyso_84 1 0.000000e+00 4.425427e-05 ; 0.433674 -4.425427e-05 9.999206e-01 4.487808e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 638 652 - CA_Lyso_82 CB_Lyso_84 1 0.000000e+00 1.369224e-04 ; 0.476474 -1.369224e-04 6.488817e-02 1.202288e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 653 - CA_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.092806e-03 ; 0.566516 -1.092806e-03 6.505352e-03 1.911191e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 638 654 - CA_Lyso_82 C_Lyso_84 1 0.000000e+00 1.927843e-05 ; 0.404659 -1.927843e-05 9.315466e-02 3.146156e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 638 657 - CA_Lyso_82 N_Lyso_85 1 8.398779e-03 6.732262e-05 ; 0.447360 2.619457e-01 8.616376e-01 5.286730e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 638 659 - CA_Lyso_82 CA_Lyso_85 1 1.462258e-02 2.469952e-04 ; 0.506537 2.164211e-01 9.893034e-01 1.471121e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 638 660 - CA_Lyso_82 CB_Lyso_85 1 6.167560e-03 4.170668e-05 ; 0.434859 2.280138e-01 9.922278e-01 1.177687e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 661 - CA_Lyso_82 CG_Lyso_85 1 4.274013e-03 2.401830e-05 ; 0.421649 1.901382e-01 4.181826e-01 1.036680e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 662 - CA_Lyso_82 CD_Lyso_85 1 3.034371e-03 1.302676e-05 ; 0.403145 1.767017e-01 2.925625e-01 9.418215e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 663 - CA_Lyso_82 CE_Lyso_85 1 9.096492e-04 1.961298e-06 ; 0.359428 1.054737e-01 8.991607e-02 1.156403e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 638 664 - CA_Lyso_82 NZ_Lyso_85 1 1.535770e-03 6.642889e-06 ; 0.403650 8.876367e-02 4.452290e-02 7.924507e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 638 665 - CA_Lyso_82 C_Lyso_85 1 0.000000e+00 1.632619e-05 ; 0.399093 -1.632619e-05 3.811525e-04 2.001815e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 638 666 - CA_Lyso_82 CG_Lyso_86 1 1.558406e-02 1.957584e-04 ; 0.482140 3.101566e-01 8.239497e-01 1.979800e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 638 671 - CA_Lyso_82 CD_Lyso_86 1 7.977386e-03 5.161503e-05 ; 0.431671 3.082372e-01 9.984156e-01 2.490240e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 638 672 - CB_Lyso_82 CA_Lyso_83 1 0.000000e+00 2.970023e-05 ; 0.419498 -2.970023e-05 9.999906e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 639 643 - CB_Lyso_82 CB_Lyso_83 1 0.000000e+00 1.508999e-05 ; 0.396483 -1.508999e-05 7.619815e-01 4.603365e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 644 - CB_Lyso_82 CG_Lyso_83 1 2.371966e-03 1.963808e-05 ; 0.449778 7.162387e-02 6.214596e-01 1.543646e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 645 - CB_Lyso_82 CD_Lyso_83 1 1.893454e-03 1.121017e-05 ; 0.425330 7.995351e-02 1.281063e-01 2.706209e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 646 - CB_Lyso_82 CE_Lyso_83 1 0.000000e+00 6.120209e-06 ; 0.367759 -6.120209e-06 5.511888e-02 1.436127e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 647 - CB_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.362101e-05 ; 0.393113 -1.362101e-05 1.854449e-02 9.628182e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 639 648 - CB_Lyso_82 C_Lyso_83 1 0.000000e+00 6.580454e-06 ; 0.369988 -6.580454e-06 9.679500e-05 5.212084e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 639 649 - CB_Lyso_82 CA_Lyso_85 1 0.000000e+00 2.785715e-05 ; 0.417264 -2.785715e-05 5.563250e-05 1.883158e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 639 660 - CB_Lyso_82 CB_Lyso_85 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 2.213695e-02 1.458378e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 661 - CB_Lyso_82 CG_Lyso_85 1 0.000000e+00 8.000053e-05 ; 0.455608 -8.000053e-05 1.883356e-02 1.431082e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 662 - CB_Lyso_82 CD_Lyso_85 1 0.000000e+00 1.689697e-05 ; 0.400237 -1.689697e-05 2.938197e-02 1.385162e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 663 - CB_Lyso_82 CE_Lyso_85 1 0.000000e+00 8.488441e-06 ; 0.377922 -8.488441e-06 3.364515e-02 1.297667e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 639 664 - CB_Lyso_82 NZ_Lyso_85 1 0.000000e+00 2.091702e-05 ; 0.407419 -2.091702e-05 1.840936e-02 8.472512e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 639 665 - CB_Lyso_82 CG_Lyso_86 1 0.000000e+00 1.710154e-04 ; 0.485385 -1.710154e-04 6.985185e-03 5.163550e-03 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 639 671 - CB_Lyso_82 CD_Lyso_86 1 0.000000e+00 9.903041e-05 ; 0.463782 -9.903041e-05 2.899931e-02 8.269465e-03 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 639 672 - C_Lyso_82 CG_Lyso_83 1 0.000000e+00 1.180396e-05 ; 0.388450 -1.180396e-05 9.999741e-01 9.998126e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 645 - C_Lyso_82 CD_Lyso_83 1 0.000000e+00 3.413183e-06 ; 0.350292 -3.413183e-06 4.072952e-01 4.215660e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 646 - C_Lyso_82 CE_Lyso_83 1 0.000000e+00 2.594672e-06 ; 0.342379 -2.594672e-06 1.136719e-01 8.211615e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 647 - C_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.091619e-05 ; 0.385928 -1.091619e-05 8.115495e-03 1.914183e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 640 648 - C_Lyso_82 O_Lyso_83 1 0.000000e+00 9.826858e-06 ; 0.382561 -9.826858e-06 9.691028e-01 8.876264e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 640 650 - C_Lyso_82 N_Lyso_84 1 0.000000e+00 1.417526e-06 ; 0.325557 -1.417526e-06 9.999990e-01 9.446455e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 640 651 - C_Lyso_82 CA_Lyso_84 1 0.000000e+00 9.872389e-06 ; 0.382709 -9.872389e-06 9.999925e-01 7.575483e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 640 652 - C_Lyso_82 CB_Lyso_84 1 0.000000e+00 7.705244e-05 ; 0.454184 -7.705244e-05 1.256623e-02 1.654094e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 653 - C_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.247803e-05 ; 0.390252 -1.247803e-05 1.411792e-03 2.132843e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 640 654 - C_Lyso_82 C_Lyso_84 1 0.000000e+00 4.353677e-06 ; 0.357469 -4.353677e-06 1.259864e-01 3.853643e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 640 657 - C_Lyso_82 N_Lyso_85 1 3.738541e-03 1.440956e-05 ; 0.395966 2.424899e-01 6.201243e-01 5.554517e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 640 659 - C_Lyso_82 CA_Lyso_85 1 1.093547e-02 1.240734e-04 ; 0.474031 2.409550e-01 7.765469e-01 7.166342e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 640 660 - C_Lyso_82 CB_Lyso_85 1 6.529005e-03 4.267769e-05 ; 0.432407 2.497084e-01 6.399121e-01 4.981127e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 661 - C_Lyso_82 CG_Lyso_85 1 1.529623e-03 5.195649e-06 ; 0.387712 1.125820e-01 3.622837e-02 4.057807e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 662 - C_Lyso_82 CD_Lyso_85 1 3.329794e-03 1.914275e-05 ; 0.423251 1.448006e-01 2.974615e-02 1.780682e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 663 - C_Lyso_82 CE_Lyso_85 1 2.265318e-03 1.099757e-05 ; 0.411492 1.166546e-01 2.685360e-02 2.778767e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 640 664 - C_Lyso_82 NZ_Lyso_85 1 0.000000e+00 3.054140e-06 ; 0.347062 -3.054140e-06 7.057850e-04 2.257497e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 640 665 - C_Lyso_82 N_Lyso_86 1 0.000000e+00 2.914189e-06 ; 0.345708 -2.914189e-06 2.830000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 640 668 - C_Lyso_82 CA_Lyso_86 1 0.000000e+00 1.835046e-05 ; 0.402999 -1.835046e-05 9.184250e-05 5.135675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 640 669 - C_Lyso_82 CG_Lyso_86 1 5.578730e-03 2.309376e-05 ; 0.400707 3.369117e-01 9.417143e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 640 671 - C_Lyso_82 CD_Lyso_86 1 3.020807e-03 6.710408e-06 ; 0.361219 3.399672e-01 9.993617e-01 4.636750e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 640 672 - C_Lyso_82 NH1_Lyso_119 1 0.000000e+00 2.568552e-06 ; 0.342090 -2.568552e-06 1.287750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 640 919 - C_Lyso_82 NH2_Lyso_119 1 0.000000e+00 2.568552e-06 ; 0.342090 -2.568552e-06 1.287750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 640 920 - O_Lyso_82 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 641 - O_Lyso_82 CB_Lyso_83 1 0.000000e+00 3.455554e-05 ; 0.424825 -3.455554e-05 9.999952e-01 9.999490e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 644 - O_Lyso_82 CG_Lyso_83 1 0.000000e+00 1.555799e-05 ; 0.397493 -1.555799e-05 7.134754e-01 6.557998e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 645 - O_Lyso_82 CD_Lyso_83 1 0.000000e+00 4.354930e-06 ; 0.357477 -4.354930e-06 2.069414e-01 1.448076e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 646 - O_Lyso_82 CE_Lyso_83 1 0.000000e+00 1.726592e-06 ; 0.330953 -1.726592e-06 2.893853e-02 3.864159e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 647 - O_Lyso_82 NZ_Lyso_83 1 0.000000e+00 3.077096e-07 ; 0.286645 -3.077096e-07 4.472407e-03 1.175341e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 641 648 - O_Lyso_82 C_Lyso_83 1 0.000000e+00 1.226934e-06 ; 0.321663 -1.226934e-06 1.000000e+00 9.793719e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 641 649 - O_Lyso_82 O_Lyso_83 1 0.000000e+00 1.073928e-05 ; 0.385403 -1.073928e-05 9.998528e-01 8.671745e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 641 650 - O_Lyso_82 N_Lyso_84 1 0.000000e+00 3.298729e-06 ; 0.349298 -3.298729e-06 8.896738e-01 5.973116e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 641 651 - O_Lyso_82 CA_Lyso_84 1 0.000000e+00 1.308458e-05 ; 0.391799 -1.308458e-05 5.379254e-01 4.442104e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 641 652 - O_Lyso_82 C_Lyso_84 1 0.000000e+00 1.569775e-06 ; 0.328337 -1.569775e-06 2.163333e-02 2.123561e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 641 657 - O_Lyso_82 O_Lyso_84 1 0.000000e+00 7.780813e-06 ; 0.375191 -7.780813e-06 8.971450e-04 8.737151e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 641 658 - O_Lyso_82 N_Lyso_85 1 9.677002e-04 1.305575e-06 ; 0.332412 1.793162e-01 1.583857e-01 4.846032e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 641 659 - O_Lyso_82 CA_Lyso_85 1 4.592777e-03 2.702105e-05 ; 0.424885 1.951590e-01 3.672147e-01 8.256540e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 641 660 - O_Lyso_82 CB_Lyso_85 1 2.349912e-03 6.730373e-06 ; 0.376847 2.051181e-01 2.936747e-01 5.440510e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 661 - O_Lyso_82 CG_Lyso_85 1 6.185519e-04 1.084368e-06 ; 0.347243 8.820958e-02 3.219212e-02 5.791855e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 662 - O_Lyso_82 CD_Lyso_85 1 0.000000e+00 1.922590e-05 ; 0.404567 -1.922590e-05 1.569626e-02 4.271367e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 663 - O_Lyso_82 CE_Lyso_85 1 0.000000e+00 1.351329e-06 ; 0.324263 -1.351329e-06 1.813127e-02 6.375677e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 641 664 - O_Lyso_82 NZ_Lyso_85 1 0.000000e+00 1.133129e-06 ; 0.319539 -1.133129e-06 3.530425e-04 4.100120e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 641 665 - O_Lyso_82 C_Lyso_85 1 0.000000e+00 1.156119e-06 ; 0.320074 -1.156119e-06 9.676750e-05 1.323520e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 641 666 - O_Lyso_82 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 667 - O_Lyso_82 N_Lyso_86 1 1.528810e-03 4.544309e-06 ; 0.379186 1.285817e-01 1.638957e-02 1.721650e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 641 668 - O_Lyso_82 CA_Lyso_86 1 4.224039e-03 3.733630e-05 ; 0.454709 1.194716e-01 1.372880e-02 9.467600e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 641 669 - O_Lyso_82 CB_Lyso_86 1 5.063700e-03 2.416482e-05 ; 0.410317 2.652726e-01 2.338435e-01 2.501900e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 641 670 - O_Lyso_82 CG_Lyso_86 1 1.037536e-03 7.920781e-07 ; 0.302316 3.397646e-01 9.954321e-01 2.184475e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 641 671 - O_Lyso_82 CD_Lyso_86 1 6.958402e-04 3.560668e-07 ; 0.282816 3.399598e-01 9.992182e-01 7.968350e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 641 672 - O_Lyso_82 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 674 - O_Lyso_82 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 681 - O_Lyso_82 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 693 - O_Lyso_82 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 698 - O_Lyso_82 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 699 - O_Lyso_82 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 701 - O_Lyso_82 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 707 - O_Lyso_82 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 715 - O_Lyso_82 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 720 - O_Lyso_82 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 721 - O_Lyso_82 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 723 - O_Lyso_82 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 728 - O_Lyso_82 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 735 - O_Lyso_82 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 746 - O_Lyso_82 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 757 - O_Lyso_82 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 762 - O_Lyso_82 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 767 - O_Lyso_82 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 772 - O_Lyso_82 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 780 - O_Lyso_82 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 785 - O_Lyso_82 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 788 - O_Lyso_82 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 796 - O_Lyso_82 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 803 - O_Lyso_82 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 814 - O_Lyso_82 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 820 - O_Lyso_82 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 823 - O_Lyso_82 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 831 - O_Lyso_82 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 835 - O_Lyso_82 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 841 - O_Lyso_82 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 842 - O_Lyso_82 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 844 - O_Lyso_82 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 851 - O_Lyso_82 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 855 - O_Lyso_82 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 862 - O_Lyso_82 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 867 - O_Lyso_82 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 871 - O_Lyso_82 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 882 - O_Lyso_82 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 889 - O_Lyso_82 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 894 - O_Lyso_82 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 897 - O_Lyso_82 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 903 - O_Lyso_82 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 911 - O_Lyso_82 NH1_Lyso_119 1 0.000000e+00 7.566601e-07 ; 0.308964 -7.566601e-07 2.972750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 641 919 - O_Lyso_82 NH2_Lyso_119 1 0.000000e+00 7.566601e-07 ; 0.308964 -7.566601e-07 2.972750e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 641 920 - O_Lyso_82 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 922 - O_Lyso_82 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 930 - O_Lyso_82 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 938 - O_Lyso_82 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 944 - O_Lyso_82 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 947 - O_Lyso_82 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 953 - O_Lyso_82 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 956 - O_Lyso_82 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 965 - O_Lyso_82 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 976 - O_Lyso_82 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 990 - O_Lyso_82 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 995 - O_Lyso_82 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 996 - O_Lyso_82 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 998 - O_Lyso_82 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1004 - O_Lyso_82 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1005 - O_Lyso_82 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1007 - O_Lyso_82 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1012 - O_Lyso_82 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1017 - O_Lyso_82 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1024 - O_Lyso_82 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1029 - O_Lyso_82 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1032 - O_Lyso_82 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1040 - O_Lyso_82 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1045 - O_Lyso_82 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1054 - O_Lyso_82 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1060 - O_Lyso_82 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1071 - O_Lyso_82 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1085 - O_Lyso_82 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1097 - O_Lyso_82 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1102 - O_Lyso_82 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1105 - O_Lyso_82 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1111 - O_Lyso_82 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1114 - O_Lyso_82 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1121 - O_Lyso_82 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1128 - O_Lyso_82 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1133 - O_Lyso_82 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1136 - O_Lyso_82 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1147 - O_Lyso_82 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1152 - O_Lyso_82 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1161 - O_Lyso_82 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1172 - O_Lyso_82 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1179 - O_Lyso_82 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1187 - O_Lyso_82 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1194 - O_Lyso_82 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1201 - O_Lyso_82 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1206 - O_Lyso_82 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1217 - O_Lyso_82 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1224 - O_Lyso_82 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1228 - O_Lyso_82 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1235 - O_Lyso_82 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1249 - O_Lyso_82 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1254 - O_Lyso_82 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1255 - O_Lyso_82 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1257 - O_Lyso_82 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1262 - O_Lyso_82 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 641 1274 - O_Lyso_82 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1283 - O_Lyso_82 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 641 1284 - N_Lyso_83 CD_Lyso_83 1 0.000000e+00 3.765496e-06 ; 0.353171 -3.765496e-06 9.834986e-01 9.473688e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 646 - N_Lyso_83 CE_Lyso_83 1 0.000000e+00 1.543304e-06 ; 0.327872 -1.543304e-06 2.658381e-01 2.797516e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 647 - N_Lyso_83 NZ_Lyso_83 1 0.000000e+00 1.605826e-05 ; 0.398543 -1.605826e-05 6.405015e-03 4.091710e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 642 648 - N_Lyso_83 CA_Lyso_84 1 0.000000e+00 4.836223e-06 ; 0.360614 -4.836223e-06 9.999946e-01 9.999041e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 642 652 - N_Lyso_83 CB_Lyso_84 1 0.000000e+00 5.800654e-06 ; 0.366120 -5.800654e-06 4.217214e-01 2.252488e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 653 - N_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.476618e-05 ; 0.395766 -1.476618e-05 4.433186e-01 2.064258e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 642 654 - N_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.323466e-06 ; 0.323700 -1.323466e-06 1.695727e-03 1.573431e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 642 655 - N_Lyso_83 CD2_Lyso_84 1 0.000000e+00 1.948652e-06 ; 0.334306 -1.948652e-06 5.314475e-04 2.836795e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 642 656 - N_Lyso_83 C_Lyso_84 1 0.000000e+00 3.879505e-06 ; 0.354050 -3.879505e-06 4.238352e-02 5.853837e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 642 657 - N_Lyso_83 N_Lyso_85 1 1.957290e-03 7.143485e-06 ; 0.392382 1.340726e-01 8.996268e-02 6.634622e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 642 659 - N_Lyso_83 CA_Lyso_85 1 3.932735e-03 4.491685e-05 ; 0.474554 8.608355e-02 2.354605e-02 4.415100e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 642 660 - N_Lyso_83 CB_Lyso_85 1 2.361984e-03 1.842180e-05 ; 0.445324 7.571149e-02 5.862430e-03 1.254660e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 661 - N_Lyso_83 CD_Lyso_85 1 0.000000e+00 5.775925e-06 ; 0.365989 -5.775925e-06 3.080000e-05 5.725525e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 663 - N_Lyso_83 CE_Lyso_85 1 0.000000e+00 7.700059e-06 ; 0.374865 -7.700059e-06 9.675000e-07 7.500250e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 642 664 - N_Lyso_83 CB_Lyso_86 1 0.000000e+00 5.896611e-06 ; 0.366621 -5.896611e-06 5.790000e-06 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 642 670 - N_Lyso_83 CG_Lyso_86 1 6.177611e-03 3.689045e-05 ; 0.425940 2.586230e-01 2.054801e-01 3.137000e-05 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 642 671 - N_Lyso_83 CD_Lyso_86 1 6.000331e-03 2.739411e-05 ; 0.407299 3.285741e-01 8.007700e-01 1.435150e-04 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 642 672 - N_Lyso_83 CA_Lyso_112 1 0.000000e+00 1.133007e-05 ; 0.387126 -1.133007e-05 5.073750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 642 864 - N_Lyso_83 CB_Lyso_112 1 0.000000e+00 2.807667e-06 ; 0.344637 -2.807667e-06 1.150592e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 642 865 - N_Lyso_83 NH1_Lyso_119 1 0.000000e+00 1.595189e-06 ; 0.328777 -1.595189e-06 5.850000e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 642 919 - N_Lyso_83 NH2_Lyso_119 1 0.000000e+00 1.595189e-06 ; 0.328777 -1.595189e-06 5.850000e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 642 920 - CA_Lyso_83 CE_Lyso_83 1 0.000000e+00 1.023921e-05 ; 0.383874 -1.023921e-05 9.999981e-01 9.999886e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 647 - CA_Lyso_83 NZ_Lyso_83 1 0.000000e+00 2.338383e-05 ; 0.411222 -2.338383e-05 4.261718e-01 6.230697e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 643 648 - CA_Lyso_83 CB_Lyso_84 1 0.000000e+00 4.292176e-05 ; 0.432570 -4.292176e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 653 - CA_Lyso_83 CG_Lyso_84 1 0.000000e+00 4.009327e-05 ; 0.430120 -4.009327e-05 9.996812e-01 9.959673e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 654 - CA_Lyso_83 CD1_Lyso_84 1 0.000000e+00 4.659715e-05 ; 0.435542 -4.659715e-05 8.989944e-02 2.093292e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 655 - CA_Lyso_83 CD2_Lyso_84 1 0.000000e+00 2.590889e-05 ; 0.414751 -2.590889e-05 8.679823e-01 4.757262e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 656 - CA_Lyso_83 C_Lyso_84 1 0.000000e+00 1.752369e-05 ; 0.401454 -1.752369e-05 9.999961e-01 9.999935e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 657 - CA_Lyso_83 O_Lyso_84 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 6.698302e-03 7.192234e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 643 658 - CA_Lyso_83 N_Lyso_85 1 0.000000e+00 9.051903e-06 ; 0.379952 -9.051903e-06 9.989243e-01 4.549549e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 643 659 - CA_Lyso_83 CA_Lyso_85 1 0.000000e+00 6.592381e-05 ; 0.448319 -6.592381e-05 9.857216e-01 4.298909e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 660 - CA_Lyso_83 CB_Lyso_85 1 0.000000e+00 4.978654e-05 ; 0.437951 -4.978654e-05 1.859518e-01 1.086066e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 661 - CA_Lyso_83 CG_Lyso_85 1 0.000000e+00 2.418102e-04 ; 0.499601 -2.418102e-04 1.429750e-02 1.129315e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 662 - CA_Lyso_83 CD_Lyso_85 1 0.000000e+00 3.262244e-05 ; 0.422792 -3.262244e-05 6.041750e-05 2.968530e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 663 - CA_Lyso_83 CE_Lyso_85 1 0.000000e+00 3.618882e-05 ; 0.426463 -3.618882e-05 3.965250e-05 3.450283e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 664 - CA_Lyso_83 C_Lyso_85 1 0.000000e+00 5.178347e-06 ; 0.362674 -5.178347e-06 3.467762e-03 3.083009e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 666 - CA_Lyso_83 N_Lyso_86 1 8.675495e-03 8.627179e-05 ; 0.463727 2.181021e-01 9.344784e-02 1.281715e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 643 668 - CA_Lyso_83 CA_Lyso_86 1 1.905400e-02 5.276724e-04 ; 0.550043 1.720077e-01 3.005825e-01 1.060119e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 669 - CA_Lyso_83 CB_Lyso_86 1 1.627067e-02 2.328291e-04 ; 0.492726 2.842587e-01 3.382697e-01 1.011567e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 643 670 - CA_Lyso_83 CG_Lyso_86 1 6.864924e-03 3.742066e-05 ; 0.419514 3.148473e-01 9.761311e-01 2.140995e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 643 671 - CA_Lyso_83 CD_Lyso_86 1 4.086518e-03 1.695747e-05 ; 0.400868 2.461987e-01 9.997638e-01 8.331900e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 643 672 - CA_Lyso_83 C_Lyso_86 1 0.000000e+00 1.853963e-05 ; 0.403344 -1.853963e-05 8.345000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 673 - CA_Lyso_83 CB_Lyso_87 1 2.742440e-02 8.359316e-04 ; 0.558906 2.249281e-01 1.067124e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 677 - CA_Lyso_83 CG1_Lyso_87 1 7.005219e-03 1.307159e-04 ; 0.515013 9.385449e-02 8.342490e-03 2.247350e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 678 - CA_Lyso_83 CG2_Lyso_87 1 2.039496e-02 3.544463e-04 ; 0.508945 2.933832e-01 4.039429e-01 1.771750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 679 - CA_Lyso_83 CA_Lyso_112 1 2.580494e-02 5.354320e-04 ; 0.524204 3.109147e-01 5.680333e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 864 - CA_Lyso_83 CB_Lyso_112 1 1.356674e-02 1.462069e-04 ; 0.469983 3.147190e-01 6.116478e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 865 - CA_Lyso_83 C_Lyso_112 1 0.000000e+00 1.340595e-05 ; 0.392592 -1.340595e-05 1.124077e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 866 - CA_Lyso_83 CA_Lyso_115 1 0.000000e+00 8.253444e-05 ; 0.456793 -8.253444e-05 2.426800e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 884 - CA_Lyso_83 CB_Lyso_115 1 1.248281e-02 3.510146e-04 ; 0.551445 1.109787e-01 1.163884e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 885 - CA_Lyso_83 OG1_Lyso_115 1 0.000000e+00 9.577702e-06 ; 0.381744 -9.577702e-06 1.604750e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 643 886 - CA_Lyso_83 CG2_Lyso_115 1 8.024865e-03 8.866252e-05 ; 0.471937 1.815831e-01 4.593732e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 887 - CA_Lyso_83 CA_Lyso_118 1 0.000000e+00 1.248390e-04 ; 0.472820 -1.248390e-04 3.405000e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 905 - CA_Lyso_83 CB_Lyso_118 1 1.501706e-02 3.260773e-04 ; 0.528189 1.728977e-01 3.879874e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 906 - CA_Lyso_83 CG_Lyso_118 1 2.835227e-02 7.592440e-04 ; 0.546973 2.646881e-01 2.312008e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 643 907 - CA_Lyso_83 CD1_Lyso_118 1 1.163666e-02 1.109241e-04 ; 0.460468 3.051905e-01 5.081982e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 908 - CA_Lyso_83 CD2_Lyso_118 1 5.956585e-03 5.014404e-05 ; 0.451028 1.768949e-01 4.193475e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 643 909 - CA_Lyso_83 CG_Lyso_119 1 0.000000e+00 3.849036e-05 ; 0.428660 -3.849036e-05 3.358100e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 915 - CA_Lyso_83 CD_Lyso_119 1 0.000000e+00 3.538052e-05 ; 0.425661 -3.538052e-05 6.408675e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 643 916 - CA_Lyso_83 NE_Lyso_119 1 0.000000e+00 8.375114e-06 ; 0.377499 -8.375114e-06 6.689700e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 643 917 - CA_Lyso_83 CZ_Lyso_119 1 0.000000e+00 1.313886e-05 ; 0.391934 -1.313886e-05 1.286930e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 918 - CA_Lyso_83 CD_Lyso_122 1 0.000000e+00 2.303446e-05 ; 0.410706 -2.303446e-05 8.562500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 643 943 - CA_Lyso_83 OE1_Lyso_122 1 0.000000e+00 5.546689e-06 ; 0.364756 -5.546689e-06 1.464125e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 643 944 - CA_Lyso_83 NE2_Lyso_122 1 0.000000e+00 2.851378e-05 ; 0.418075 -2.851378e-05 5.300000e-07 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 643 945 - CB_Lyso_83 NZ_Lyso_83 1 0.000000e+00 2.407699e-05 ; 0.412224 -2.407699e-05 9.997104e-01 9.987763e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 644 648 - CB_Lyso_83 CA_Lyso_84 1 0.000000e+00 2.891449e-05 ; 0.418562 -2.891449e-05 9.999943e-01 9.999812e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 652 - CB_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.408840e-05 ; 0.394220 -1.408840e-05 9.686045e-01 5.173557e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 644 653 - CB_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.279091e-05 ; 0.391059 -1.279091e-05 9.396298e-01 2.760015e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 654 - CB_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.132838e-05 ; 0.387122 -1.132838e-05 5.765151e-02 2.750272e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 655 - CB_Lyso_83 CD2_Lyso_84 1 3.249380e-03 2.059401e-05 ; 0.430186 1.281740e-01 7.269074e-01 6.012387e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 656 - CB_Lyso_83 C_Lyso_84 1 0.000000e+00 6.348873e-06 ; 0.368885 -6.348873e-06 1.499110e-03 5.725446e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 644 657 - CB_Lyso_83 CA_Lyso_86 1 0.000000e+00 3.255697e-05 ; 0.422721 -3.255697e-05 7.184750e-05 2.007456e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 669 - CB_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.605955e-05 ; 0.398545 -1.605955e-05 1.248117e-03 4.180902e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 644 670 - CB_Lyso_83 CG_Lyso_86 1 6.224475e-03 7.842711e-05 ; 0.482385 1.235035e-01 4.971743e-02 4.503175e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 644 671 - CB_Lyso_83 CD_Lyso_86 1 5.430445e-03 7.617740e-05 ; 0.491095 9.677980e-02 5.667084e-02 8.630820e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 644 672 - CB_Lyso_83 CB_Lyso_87 1 0.000000e+00 3.200760e-05 ; 0.422122 -3.200760e-05 1.367063e-03 1.423290e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 677 - CB_Lyso_83 CG1_Lyso_87 1 0.000000e+00 2.018357e-05 ; 0.406209 -2.018357e-05 1.236250e-05 1.784615e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 678 - CB_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.701556e-04 ; 0.485181 -1.701556e-04 6.029467e-03 3.187410e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 679 - CB_Lyso_83 CA_Lyso_109 1 0.000000e+00 4.789348e-05 ; 0.436539 -4.789348e-05 4.758000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 846 - CB_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.715102e-05 ; 0.400735 -1.715102e-05 5.310250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 860 - CB_Lyso_83 CA_Lyso_112 1 7.107348e-03 3.838217e-05 ; 0.418861 3.290226e-01 8.077841e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 864 - CB_Lyso_83 CB_Lyso_112 1 2.900825e-03 6.365422e-06 ; 0.360483 3.304882e-01 8.311373e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 865 - CB_Lyso_83 C_Lyso_112 1 7.589617e-03 5.256943e-05 ; 0.436602 2.739343e-01 2.767413e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 644 866 - CB_Lyso_83 O_Lyso_112 1 2.801682e-03 7.136482e-06 ; 0.369554 2.749752e-01 2.823997e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 644 867 - CB_Lyso_83 N_Lyso_113 1 0.000000e+00 6.916822e-06 ; 0.371529 -6.916822e-06 3.957500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 644 868 - CB_Lyso_83 CA_Lyso_115 1 1.324662e-02 2.741933e-04 ; 0.523993 1.599902e-01 3.018653e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 884 - CB_Lyso_83 CB_Lyso_115 1 1.044788e-02 1.374942e-04 ; 0.485895 1.984779e-01 6.380327e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 885 - CB_Lyso_83 CG2_Lyso_115 1 3.180108e-03 1.017565e-05 ; 0.383872 2.484630e-01 1.686430e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 887 - CB_Lyso_83 CA_Lyso_118 1 0.000000e+00 4.265278e-05 ; 0.432344 -4.265278e-05 1.413900e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 905 - CB_Lyso_83 CB_Lyso_118 1 1.003210e-02 1.319905e-04 ; 0.485876 1.906255e-01 5.476825e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 644 906 - CB_Lyso_83 CG_Lyso_118 1 1.716758e-02 2.668984e-04 ; 0.499581 2.760656e-01 2.884515e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 644 907 - CB_Lyso_83 CD1_Lyso_118 1 4.289788e-03 1.457609e-05 ; 0.387734 3.156245e-01 6.225131e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 908 - CB_Lyso_83 CD2_Lyso_118 1 1.810742e-03 4.783937e-06 ; 0.371810 1.713436e-01 3.764375e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 644 909 - CB_Lyso_83 CG_Lyso_119 1 0.000000e+00 1.764510e-05 ; 0.401685 -1.764510e-05 5.228600e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 644 915 - CB_Lyso_83 CD_Lyso_119 1 0.000000e+00 1.590613e-05 ; 0.398227 -1.590613e-05 1.101025e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 644 916 - CB_Lyso_83 NE_Lyso_119 1 0.000000e+00 3.830563e-06 ; 0.353676 -3.830563e-06 1.018662e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 644 917 - CB_Lyso_83 OE1_Lyso_122 1 0.000000e+00 3.034959e-06 ; 0.346880 -3.034959e-06 4.750000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 644 944 - CG_Lyso_83 O_Lyso_83 1 0.000000e+00 3.907294e-06 ; 0.354261 -3.907294e-06 9.948759e-01 9.659471e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 645 650 - CG_Lyso_83 N_Lyso_84 1 0.000000e+00 2.915852e-05 ; 0.418855 -2.915852e-05 9.897754e-01 9.893473e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 645 651 - CG_Lyso_83 CA_Lyso_84 1 0.000000e+00 9.098449e-05 ; 0.460519 -9.098449e-05 6.023621e-01 7.950810e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 652 - CG_Lyso_83 CB_Lyso_84 1 0.000000e+00 6.302287e-05 ; 0.446641 -6.302287e-05 7.726594e-02 1.509405e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 645 653 - CG_Lyso_83 CG_Lyso_84 1 0.000000e+00 6.274501e-05 ; 0.446476 -6.274501e-05 3.036462e-01 1.053459e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 654 - CG_Lyso_83 CD1_Lyso_84 1 0.000000e+00 9.802635e-06 ; 0.382483 -9.802635e-06 1.048435e-02 2.163852e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 655 - CG_Lyso_83 CD2_Lyso_84 1 1.722898e-03 8.604710e-06 ; 0.413440 8.624284e-02 1.715228e-01 3.206263e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 656 - CG_Lyso_83 C_Lyso_84 1 0.000000e+00 1.408705e-05 ; 0.394217 -1.408705e-05 4.175000e-07 2.404386e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 645 657 - CG_Lyso_83 CA_Lyso_86 1 0.000000e+00 4.037519e-05 ; 0.430371 -4.037519e-05 1.056250e-05 1.406309e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 669 - CG_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.633431e-05 ; 0.399109 -1.633431e-05 6.125975e-04 2.345835e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 645 670 - CG_Lyso_83 CG_Lyso_86 1 0.000000e+00 1.976313e-04 ; 0.491271 -1.976313e-04 7.770517e-03 3.482927e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 645 671 - CG_Lyso_83 CD_Lyso_86 1 0.000000e+00 9.093715e-06 ; 0.380098 -9.093715e-06 1.243075e-03 8.648152e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 645 672 - CG_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.953229e-05 ; 0.429615 -3.953229e-05 2.704300e-04 3.655875e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 676 - CG_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.671124e-05 ; 0.399869 -1.671124e-05 1.188250e-04 2.338135e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 678 - CG_Lyso_83 CG2_Lyso_87 1 2.302399e-03 1.544545e-05 ; 0.434280 8.580263e-02 2.557175e-02 4.821202e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 679 - CG_Lyso_83 CB_Lyso_111 1 0.000000e+00 4.914512e-05 ; 0.437478 -4.914512e-05 3.668250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 858 - CG_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.767205e-05 ; 0.401736 -1.767205e-05 3.937750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 860 - CG_Lyso_83 C_Lyso_111 1 0.000000e+00 9.364937e-06 ; 0.381030 -9.364937e-06 5.684500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 645 861 - CG_Lyso_83 O_Lyso_111 1 0.000000e+00 2.953174e-06 ; 0.346091 -2.953174e-06 6.211500e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 645 862 - CG_Lyso_83 N_Lyso_112 1 0.000000e+00 3.878157e-06 ; 0.354040 -3.878157e-06 9.350950e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 645 863 - CG_Lyso_83 CA_Lyso_112 1 9.281032e-03 6.673454e-05 ; 0.439332 3.226873e-01 7.141571e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 864 - CG_Lyso_83 CB_Lyso_112 1 4.967952e-03 1.897839e-05 ; 0.395379 3.251137e-01 7.486610e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 865 - CG_Lyso_83 C_Lyso_112 1 5.707697e-03 3.299424e-05 ; 0.423639 2.468446e-01 1.634183e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 645 866 - CG_Lyso_83 O_Lyso_112 1 2.064624e-03 3.841366e-06 ; 0.350704 2.774190e-01 2.961432e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 645 867 - CG_Lyso_83 N_Lyso_113 1 0.000000e+00 5.406686e-06 ; 0.363980 -5.406686e-06 5.983500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 645 868 - CG_Lyso_83 CA_Lyso_113 1 0.000000e+00 2.562550e-05 ; 0.414371 -2.562550e-05 1.714750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 645 869 - CG_Lyso_83 N_Lyso_115 1 0.000000e+00 4.580249e-06 ; 0.358983 -4.580249e-06 2.645250e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 645 883 - CG_Lyso_83 CA_Lyso_115 1 1.379703e-02 2.139404e-04 ; 0.499365 2.224427e-01 1.016777e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 884 - CG_Lyso_83 CB_Lyso_115 1 1.448523e-02 2.110089e-04 ; 0.494192 2.485937e-01 1.690719e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 885 - CG_Lyso_83 OG1_Lyso_115 1 1.651327e-03 6.470298e-06 ; 0.397053 1.053614e-01 1.043451e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 645 886 - CG_Lyso_83 CG2_Lyso_115 1 3.950562e-03 1.377362e-05 ; 0.389402 2.832759e-01 3.318669e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 887 - CG_Lyso_83 C_Lyso_115 1 0.000000e+00 9.258909e-06 ; 0.380668 -9.258909e-06 6.349750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 645 888 - CG_Lyso_83 O_Lyso_115 1 0.000000e+00 3.009732e-06 ; 0.346639 -3.009732e-06 5.159750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 645 889 - CG_Lyso_83 CB_Lyso_118 1 7.581734e-03 6.649123e-05 ; 0.454115 2.161288e-01 8.993016e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 645 906 - CG_Lyso_83 CG_Lyso_118 1 1.323252e-02 1.747905e-04 ; 0.486197 2.504422e-01 1.752599e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 907 - CG_Lyso_83 CD1_Lyso_118 1 3.621267e-03 1.106582e-05 ; 0.380938 2.962630e-01 4.272089e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 908 - CG_Lyso_83 CD2_Lyso_118 1 2.174959e-03 8.252918e-06 ; 0.394935 1.432962e-01 2.181887e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 645 909 - CG_Lyso_83 C_Lyso_118 1 0.000000e+00 8.679320e-06 ; 0.378623 -8.679320e-06 1.162775e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 645 910 - CG_Lyso_83 CA_Lyso_119 1 0.000000e+00 5.224717e-05 ; 0.439716 -5.224717e-05 1.925250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 645 913 - CG_Lyso_83 CB_Lyso_119 1 0.000000e+00 2.011397e-05 ; 0.406092 -2.011397e-05 1.816475e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 645 914 - CG_Lyso_83 NE_Lyso_119 1 0.000000e+00 3.837898e-06 ; 0.353732 -3.837898e-06 1.005312e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 645 917 - CG_Lyso_83 OE1_Lyso_122 1 0.000000e+00 2.922954e-06 ; 0.345795 -2.922954e-06 6.858750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 645 944 - CD_Lyso_83 C_Lyso_83 1 0.000000e+00 9.192903e-06 ; 0.380441 -9.192903e-06 9.965847e-01 9.929857e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 649 - CD_Lyso_83 O_Lyso_83 1 0.000000e+00 1.247163e-06 ; 0.322102 -1.247163e-06 3.317086e-01 2.628320e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 650 - CD_Lyso_83 N_Lyso_84 1 0.000000e+00 6.067429e-05 ; 0.445229 -6.067429e-05 5.698723e-02 3.065944e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 646 651 - CD_Lyso_83 CA_Lyso_84 1 0.000000e+00 1.867069e-04 ; 0.488949 -1.867069e-04 7.184714e-02 2.528093e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 652 - CD_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.035259e-05 ; 0.384227 -1.035259e-05 5.558525e-04 2.542354e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 653 - CD_Lyso_83 CG_Lyso_84 1 0.000000e+00 5.122287e-05 ; 0.438991 -5.122287e-05 1.067791e-01 4.269504e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 654 - CD_Lyso_83 CD1_Lyso_84 1 0.000000e+00 2.737429e-06 ; 0.343910 -2.737429e-06 3.138695e-03 7.640482e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 655 - CD_Lyso_83 CD2_Lyso_84 1 2.375237e-03 1.767383e-05 ; 0.441846 7.980377e-02 7.107305e-02 1.505776e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 656 - CD_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.668923e-05 ; 0.415778 -2.668923e-05 4.783350e-04 1.715925e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 669 - CD_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.429101e-05 ; 0.394689 -1.429101e-05 2.774350e-03 3.927902e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 646 670 - CD_Lyso_83 CG_Lyso_86 1 0.000000e+00 2.467811e-05 ; 0.413072 -2.467811e-05 1.932606e-02 6.204102e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 646 671 - CD_Lyso_83 CD_Lyso_86 1 0.000000e+00 3.830946e-06 ; 0.353679 -3.830946e-06 3.562665e-03 7.908472e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 646 672 - CD_Lyso_83 CA_Lyso_87 1 0.000000e+00 4.108208e-05 ; 0.430994 -4.108208e-05 3.795400e-04 2.604770e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 676 - CD_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.898698e-05 ; 0.404146 -1.898698e-05 2.519060e-03 8.447347e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 677 - CD_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.335866e-05 ; 0.392476 -1.335866e-05 4.114500e-05 9.240310e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 678 - CD_Lyso_83 CG2_Lyso_87 1 0.000000e+00 8.827411e-06 ; 0.379157 -8.827411e-06 7.647470e-03 1.024943e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 679 - CD_Lyso_83 CA_Lyso_109 1 0.000000e+00 3.879521e-05 ; 0.428942 -3.879521e-05 3.151950e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 846 - CD_Lyso_83 CB_Lyso_109 1 0.000000e+00 4.778079e-05 ; 0.436453 -4.778079e-05 4.870750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 847 - CD_Lyso_83 CG2_Lyso_109 1 0.000000e+00 1.526058e-05 ; 0.396854 -1.526058e-05 1.571475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 849 - CD_Lyso_83 CA_Lyso_111 1 0.000000e+00 3.573303e-05 ; 0.426013 -3.573303e-05 5.955975e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 857 - CD_Lyso_83 CB_Lyso_111 1 0.000000e+00 3.694761e-05 ; 0.427201 -3.694761e-05 4.627350e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 858 - CD_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.327027e-05 ; 0.392259 -1.327027e-05 4.924825e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 860 - CD_Lyso_83 C_Lyso_111 1 0.000000e+00 6.383645e-06 ; 0.369053 -6.383645e-06 1.276938e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 861 - CD_Lyso_83 O_Lyso_111 1 0.000000e+00 2.092368e-06 ; 0.336295 -2.092368e-06 1.045722e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 862 - CD_Lyso_83 CA_Lyso_112 1 6.352617e-03 3.170364e-05 ; 0.413389 3.182264e-01 6.548190e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 864 - CD_Lyso_83 CB_Lyso_112 1 3.509979e-03 9.686297e-06 ; 0.374520 3.179737e-01 6.516100e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 865 - CD_Lyso_83 C_Lyso_112 1 5.255307e-03 2.290458e-05 ; 0.404161 3.014490e-01 4.725374e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 866 - CD_Lyso_83 O_Lyso_112 1 1.260689e-03 1.288177e-06 ; 0.317367 3.084469e-01 5.414191e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 867 - CD_Lyso_83 CA_Lyso_113 1 6.452706e-03 9.691406e-05 ; 0.496715 1.074081e-01 1.085816e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 869 - CD_Lyso_83 C_Lyso_113 1 0.000000e+00 1.159642e-05 ; 0.387877 -1.159642e-05 5.535000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 870 - CD_Lyso_83 N_Lyso_114 1 0.000000e+00 5.584633e-06 ; 0.364964 -5.584633e-06 4.344750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 646 872 - CD_Lyso_83 CA_Lyso_114 1 0.000000e+00 3.380026e-05 ; 0.424043 -3.380026e-05 8.900075e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 873 - CD_Lyso_83 CB_Lyso_114 1 0.000000e+00 2.184225e-05 ; 0.408892 -2.184225e-05 8.665750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 874 - CD_Lyso_83 C_Lyso_114 1 0.000000e+00 6.557508e-06 ; 0.369881 -6.557508e-06 1.065012e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 881 - CD_Lyso_83 O_Lyso_114 1 0.000000e+00 4.594695e-06 ; 0.359077 -4.594695e-06 2.850000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 882 - CD_Lyso_83 N_Lyso_115 1 2.112672e-03 1.169902e-05 ; 0.420616 9.537940e-02 8.593570e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 646 883 - CD_Lyso_83 CA_Lyso_115 1 1.068890e-02 1.010728e-04 ; 0.459851 2.825997e-01 3.275314e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 884 - CD_Lyso_83 CB_Lyso_115 1 1.062548e-02 9.328777e-05 ; 0.454199 3.025604e-01 4.828603e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 885 - CD_Lyso_83 OG1_Lyso_115 1 1.466464e-03 2.390002e-06 ; 0.343048 2.249492e-01 1.067562e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 646 886 - CD_Lyso_83 CG2_Lyso_115 1 2.926595e-03 6.959467e-06 ; 0.365344 3.076730e-01 5.333321e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 887 - CD_Lyso_83 O_Lyso_115 1 0.000000e+00 2.261712e-06 ; 0.338483 -2.261712e-06 6.000475e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 889 - CD_Lyso_83 CB_Lyso_118 1 6.326128e-03 5.040895e-05 ; 0.446918 1.984761e-01 6.380103e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 906 - CD_Lyso_83 CG_Lyso_118 1 1.281201e-02 1.697649e-04 ; 0.486450 2.417276e-01 1.479407e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 907 - CD_Lyso_83 CD1_Lyso_118 1 3.164692e-03 8.649751e-06 ; 0.373920 2.894672e-01 3.743257e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 908 - CD_Lyso_83 CD2_Lyso_118 1 1.308279e-03 3.547010e-06 ; 0.373417 1.206364e-01 1.404332e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 646 909 - CD_Lyso_83 C_Lyso_118 1 0.000000e+00 7.508149e-06 ; 0.374077 -7.508149e-06 3.948300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 910 - CD_Lyso_83 O_Lyso_118 1 0.000000e+00 3.095324e-06 ; 0.347450 -3.095324e-06 3.896750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 646 911 - CD_Lyso_83 N_Lyso_119 1 0.000000e+00 4.815717e-06 ; 0.360486 -4.815717e-06 1.732000e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 646 912 - CD_Lyso_83 CA_Lyso_119 1 0.000000e+00 3.503326e-05 ; 0.425311 -3.503326e-05 6.888275e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 646 913 - CD_Lyso_83 CB_Lyso_119 1 0.000000e+00 1.872039e-05 ; 0.403670 -1.872039e-05 3.299175e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 914 - CD_Lyso_83 CB_Lyso_122 1 0.000000e+00 2.178127e-05 ; 0.408796 -2.178127e-05 8.895000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 941 - CD_Lyso_83 CG_Lyso_122 1 0.000000e+00 2.167454e-05 ; 0.408629 -2.167454e-05 9.311000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 646 942 - CD_Lyso_83 CD_Lyso_122 1 0.000000e+00 7.013398e-06 ; 0.371958 -7.013398e-06 6.617450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 646 943 - CD_Lyso_83 NE2_Lyso_122 1 0.000000e+00 7.604727e-06 ; 0.374476 -7.604727e-06 3.556525e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 646 945 - CE_Lyso_83 C_Lyso_83 1 0.000000e+00 4.165535e-06 ; 0.356155 -4.165535e-06 1.016886e-01 3.400459e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 649 - CE_Lyso_83 O_Lyso_83 1 0.000000e+00 3.379397e-07 ; 0.288893 -3.379397e-07 3.979067e-02 5.553432e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 650 - CE_Lyso_83 N_Lyso_84 1 0.000000e+00 2.538945e-06 ; 0.341760 -2.538945e-06 1.618397e-03 5.965346e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 651 - CE_Lyso_83 CA_Lyso_84 1 0.000000e+00 1.984039e-05 ; 0.405629 -1.984039e-05 2.434320e-03 7.946077e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 652 - CE_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.849510e-04 ; 0.488564 -1.849510e-04 8.367245e-03 2.695419e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 654 - CE_Lyso_83 CD1_Lyso_84 1 0.000000e+00 8.313923e-06 ; 0.377268 -8.313923e-06 7.201475e-04 6.524222e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 655 - CE_Lyso_83 CD2_Lyso_84 1 0.000000e+00 7.686483e-05 ; 0.454092 -7.686483e-05 1.057568e-02 1.144190e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 656 - CE_Lyso_83 CA_Lyso_86 1 0.000000e+00 3.206600e-05 ; 0.422186 -3.206600e-05 5.645350e-04 1.337525e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 669 - CE_Lyso_83 CB_Lyso_86 1 0.000000e+00 8.173687e-06 ; 0.376734 -8.173687e-06 1.853552e-03 6.660265e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 647 670 - CE_Lyso_83 CG_Lyso_86 1 0.000000e+00 4.985202e-06 ; 0.361527 -4.985202e-06 5.037905e-03 1.045733e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 647 671 - CE_Lyso_83 CD_Lyso_86 1 0.000000e+00 7.212105e-06 ; 0.372825 -7.212105e-06 1.639342e-03 1.746132e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 647 672 - CE_Lyso_83 C_Lyso_86 1 0.000000e+00 1.168191e-05 ; 0.388114 -1.168191e-05 5.062500e-06 1.220490e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 673 - CE_Lyso_83 N_Lyso_87 1 0.000000e+00 4.898401e-06 ; 0.360998 -4.898401e-06 1.492675e-04 1.094222e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 675 - CE_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.887901e-05 ; 0.429019 -3.887901e-05 8.161050e-04 3.543420e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 676 - CE_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.481235e-05 ; 0.395869 -1.481235e-05 2.265285e-03 9.653287e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 677 - CE_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.135535e-05 ; 0.387198 -1.135535e-05 5.944500e-03 1.195166e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 679 - CE_Lyso_83 CA_Lyso_109 1 0.000000e+00 3.506694e-05 ; 0.425345 -3.506694e-05 6.840225e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 846 - CE_Lyso_83 CB_Lyso_109 1 0.000000e+00 3.758425e-05 ; 0.427810 -3.758425e-05 4.053900e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 847 - CE_Lyso_83 OG1_Lyso_109 1 0.000000e+00 4.266174e-06 ; 0.356864 -4.266174e-06 3.974250e-05 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 647 848 - CE_Lyso_83 CG2_Lyso_109 1 0.000000e+00 1.394636e-05 ; 0.393887 -1.394636e-05 3.341000e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 849 - CE_Lyso_83 CA_Lyso_111 1 0.000000e+00 4.242512e-05 ; 0.432151 -4.242512e-05 1.482400e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 857 - CE_Lyso_83 CB_Lyso_111 1 0.000000e+00 4.432457e-05 ; 0.433731 -4.432457e-05 9.989250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 858 - CE_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.604778e-05 ; 0.398521 -1.604778e-05 1.000225e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 860 - CE_Lyso_83 C_Lyso_111 1 0.000000e+00 7.286286e-06 ; 0.373143 -7.286286e-06 4.977200e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 861 - CE_Lyso_83 O_Lyso_111 1 0.000000e+00 2.448508e-06 ; 0.340729 -2.448508e-06 3.251575e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 862 - CE_Lyso_83 N_Lyso_112 1 0.000000e+00 3.786418e-06 ; 0.353334 -3.786418e-06 1.102837e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 863 - CE_Lyso_83 CA_Lyso_112 1 6.481216e-03 3.674029e-05 ; 0.422261 2.858317e-01 3.487766e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 864 - CE_Lyso_83 CB_Lyso_112 1 4.269792e-03 1.568919e-05 ; 0.392825 2.905045e-01 3.819526e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 865 - CE_Lyso_83 C_Lyso_112 1 3.493874e-03 1.179399e-05 ; 0.387310 2.587579e-01 2.060197e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 866 - CE_Lyso_83 O_Lyso_112 1 7.280878e-04 4.682395e-07 ; 0.293797 2.830346e-01 3.303131e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 867 - CE_Lyso_83 N_Lyso_113 1 2.811206e-03 1.892010e-05 ; 0.434515 1.044244e-01 1.024610e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 868 - CE_Lyso_83 CA_Lyso_113 1 9.861389e-03 1.294408e-04 ; 0.485686 1.878214e-01 5.186189e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 647 869 - CE_Lyso_83 O_Lyso_113 1 0.000000e+00 3.149065e-06 ; 0.347949 -3.149065e-06 3.267000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 871 - CE_Lyso_83 N_Lyso_114 1 0.000000e+00 5.073605e-06 ; 0.362057 -5.073605e-06 1.089225e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 872 - CE_Lyso_83 C_Lyso_114 1 3.469211e-03 3.356553e-05 ; 0.461612 8.964125e-02 7.686255e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 881 - CE_Lyso_83 O_Lyso_114 1 0.000000e+00 3.328896e-06 ; 0.349563 -3.328896e-06 1.811250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 882 - CE_Lyso_83 N_Lyso_115 1 4.248942e-03 2.212916e-05 ; 0.416339 2.039561e-01 7.097517e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 883 - CE_Lyso_83 CA_Lyso_115 1 4.163798e-03 1.581993e-05 ; 0.395020 2.739775e-01 2.769739e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 884 - CE_Lyso_83 CB_Lyso_115 1 5.012715e-03 2.084164e-05 ; 0.400999 3.014076e-01 4.721567e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 885 - CE_Lyso_83 OG1_Lyso_115 1 8.790504e-04 7.881280e-07 ; 0.310525 2.451155e-01 1.580151e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 647 886 - CE_Lyso_83 CG2_Lyso_115 1 2.371089e-03 4.491163e-06 ; 0.351751 3.129513e-01 5.909802e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 887 - CE_Lyso_83 C_Lyso_115 1 4.616183e-03 3.346543e-05 ; 0.439932 1.591877e-01 2.971914e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 647 888 - CE_Lyso_83 N_Lyso_116 1 0.000000e+00 7.193754e-06 ; 0.372746 -7.193754e-06 2.405000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 890 - CE_Lyso_83 CA_Lyso_116 1 0.000000e+00 4.441256e-05 ; 0.433803 -4.441256e-05 9.808250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 891 - CE_Lyso_83 CA_Lyso_118 1 3.923949e-03 4.930360e-05 ; 0.482162 7.807430e-02 6.138068e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 905 - CE_Lyso_83 CB_Lyso_118 1 5.616343e-03 3.638911e-05 ; 0.431771 2.167084e-01 9.094945e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 647 906 - CE_Lyso_83 CG_Lyso_118 1 1.059939e-02 1.217337e-04 ; 0.474994 2.307230e-01 1.194409e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 907 - CE_Lyso_83 CD1_Lyso_118 1 2.204848e-03 4.804227e-06 ; 0.360059 2.529728e-01 1.840999e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 647 908 - CE_Lyso_83 O_Lyso_118 1 0.000000e+00 2.389359e-06 ; 0.340035 -2.389359e-06 3.947775e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 647 911 - CE_Lyso_83 N_Lyso_119 1 0.000000e+00 3.718172e-06 ; 0.352799 -3.718172e-06 1.246857e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 912 - CE_Lyso_83 NH1_Lyso_119 1 4.785646e-04 7.398341e-07 ; 0.340042 7.739036e-02 6.056975e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 919 - CE_Lyso_83 NH2_Lyso_119 1 4.785646e-04 7.398341e-07 ; 0.340042 7.739036e-02 6.056975e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 647 920 - CE_Lyso_83 CA_Lyso_122 1 0.000000e+00 4.841110e-05 ; 0.436930 -4.841110e-05 4.272750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 647 940 - CE_Lyso_83 CB_Lyso_122 1 0.000000e+00 1.663943e-05 ; 0.399725 -1.663943e-05 8.043025e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 647 941 - CE_Lyso_83 CG_Lyso_122 1 0.000000e+00 1.645786e-05 ; 0.399360 -1.645786e-05 8.693350e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 647 942 - CE_Lyso_83 NE2_Lyso_122 1 0.000000e+00 6.622291e-06 ; 0.370184 -6.622291e-06 9.921800e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 647 945 - NZ_Lyso_83 C_Lyso_83 1 0.000000e+00 1.632381e-06 ; 0.329409 -1.632381e-06 1.409605e-03 3.400996e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 648 649 - NZ_Lyso_83 O_Lyso_83 1 0.000000e+00 6.297129e-07 ; 0.304272 -6.297129e-07 2.291687e-03 1.757811e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 650 - NZ_Lyso_83 CA_Lyso_84 1 0.000000e+00 1.720887e-05 ; 0.400848 -1.720887e-05 1.463500e-05 2.725970e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 652 - NZ_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.580401e-05 ; 0.398013 -1.580401e-05 4.434500e-05 9.636720e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 654 - NZ_Lyso_83 CD2_Lyso_84 1 0.000000e+00 6.073536e-06 ; 0.367525 -6.073536e-06 5.060750e-05 6.324237e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 656 - NZ_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.526944e-05 ; 0.413888 -2.526944e-05 3.140000e-06 8.711220e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 669 - NZ_Lyso_83 CB_Lyso_86 1 0.000000e+00 4.521030e-06 ; 0.358594 -4.521030e-06 1.123990e-03 5.925105e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 648 670 - NZ_Lyso_83 CG_Lyso_86 1 0.000000e+00 3.614756e-06 ; 0.351971 -3.614756e-06 2.120950e-03 1.072943e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 648 671 - NZ_Lyso_83 CD_Lyso_86 1 0.000000e+00 7.154244e-06 ; 0.372575 -7.154244e-06 4.841000e-05 1.474500e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 648 672 - NZ_Lyso_83 CA_Lyso_87 1 0.000000e+00 2.051710e-05 ; 0.406764 -2.051710e-05 5.370250e-05 2.368035e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 676 - NZ_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.337233e-05 ; 0.392510 -1.337233e-05 1.282850e-04 7.535695e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 677 - NZ_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.474762e-05 ; 0.395725 -1.474762e-05 1.887425e-03 7.661172e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 679 - NZ_Lyso_83 CA_Lyso_109 1 0.000000e+00 1.534869e-05 ; 0.397045 -1.534869e-05 4.186375e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 846 - NZ_Lyso_83 CB_Lyso_109 1 0.000000e+00 1.544277e-05 ; 0.397247 -1.544277e-05 3.991450e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 847 - NZ_Lyso_83 OG1_Lyso_109 1 0.000000e+00 1.531360e-06 ; 0.327660 -1.531360e-06 1.405425e-04 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 648 848 - NZ_Lyso_83 CG2_Lyso_109 1 0.000000e+00 5.141144e-06 ; 0.362456 -5.141144e-06 7.500550e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 849 - NZ_Lyso_83 C_Lyso_111 1 0.000000e+00 4.220643e-06 ; 0.356545 -4.220643e-06 2.158750e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 648 861 - NZ_Lyso_83 O_Lyso_111 1 0.000000e+00 1.238330e-06 ; 0.321911 -1.238330e-06 4.992000e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 862 - NZ_Lyso_83 CA_Lyso_112 1 4.891221e-03 2.391182e-05 ; 0.411970 2.501278e-01 1.741917e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 864 - NZ_Lyso_83 CB_Lyso_112 1 3.278824e-03 1.068258e-05 ; 0.385029 2.515939e-01 1.792291e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 865 - NZ_Lyso_83 C_Lyso_112 1 1.382543e-03 1.944868e-06 ; 0.334736 2.457013e-01 1.598252e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 648 866 - NZ_Lyso_83 O_Lyso_112 1 1.872779e-04 3.353234e-08 ; 0.237408 2.614865e-01 2.172460e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 867 - NZ_Lyso_83 N_Lyso_113 1 2.768549e-03 9.515029e-06 ; 0.388472 2.013884e-01 6.751834e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 868 - NZ_Lyso_83 CA_Lyso_113 1 4.062645e-03 1.746042e-05 ; 0.403219 2.363214e-01 1.331779e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 648 869 - NZ_Lyso_83 C_Lyso_113 1 3.581516e-03 1.696462e-05 ; 0.409807 1.890295e-01 5.309465e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 648 870 - NZ_Lyso_83 O_Lyso_113 1 9.556248e-04 2.665351e-06 ; 0.375184 8.565650e-02 7.113175e-03 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 871 - NZ_Lyso_83 N_Lyso_114 1 0.000000e+00 1.548403e-06 ; 0.327962 -1.548403e-06 1.123785e-03 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 872 - NZ_Lyso_83 CA_Lyso_114 1 5.258651e-03 7.532344e-05 ; 0.492806 9.178223e-02 8.013005e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 873 - NZ_Lyso_83 N_Lyso_115 1 2.492432e-03 7.197190e-06 ; 0.377361 2.157862e-01 8.933302e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 883 - NZ_Lyso_83 CA_Lyso_115 1 2.435228e-03 5.805665e-06 ; 0.365498 2.553685e-01 1.928789e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 884 - NZ_Lyso_83 CB_Lyso_115 1 1.889419e-03 3.126597e-06 ; 0.343920 2.854465e-01 3.461741e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 885 - NZ_Lyso_83 OG1_Lyso_115 1 1.559724e-04 2.488634e-08 ; 0.232891 2.443851e-01 1.557865e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 648 886 - NZ_Lyso_83 CG2_Lyso_115 1 1.830073e-03 2.759861e-06 ; 0.338639 3.033817e-01 4.906342e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 887 - NZ_Lyso_83 CA_Lyso_116 1 0.000000e+00 1.995791e-05 ; 0.405829 -1.995791e-05 4.049250e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 891 - NZ_Lyso_83 OD1_Lyso_116 1 0.000000e+00 1.842548e-06 ; 0.332750 -1.842548e-06 3.975000e-07 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 894 - NZ_Lyso_83 CA_Lyso_118 1 0.000000e+00 1.347139e-05 ; 0.392751 -1.347139e-05 1.083982e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 905 - NZ_Lyso_83 CB_Lyso_118 1 1.946295e-03 1.031582e-05 ; 0.417557 9.180226e-02 8.016127e-03 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 648 906 - NZ_Lyso_83 CG_Lyso_118 1 6.062782e-03 7.197553e-05 ; 0.477623 1.276730e-01 1.610252e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 648 907 - NZ_Lyso_83 CD1_Lyso_118 1 3.370617e-03 1.312850e-05 ; 0.396659 2.163434e-01 9.030615e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 908 - NZ_Lyso_83 CD2_Lyso_118 1 0.000000e+00 4.769847e-06 ; 0.360199 -4.769847e-06 1.261177e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 648 909 - NZ_Lyso_83 C_Lyso_118 1 0.000000e+00 3.022429e-06 ; 0.346761 -3.022429e-06 4.558200e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 648 910 - NZ_Lyso_83 O_Lyso_118 1 0.000000e+00 1.322532e-06 ; 0.323681 -1.322532e-06 2.545500e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 648 911 - NZ_Lyso_83 N_Lyso_119 1 0.000000e+00 1.687065e-06 ; 0.330315 -1.687065e-06 6.117400e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 912 - NZ_Lyso_83 NH1_Lyso_119 1 4.668866e-04 6.296888e-07 ; 0.332393 8.654399e-02 7.236997e-03 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 919 - NZ_Lyso_83 NH2_Lyso_119 1 4.668866e-04 6.296888e-07 ; 0.332393 8.654399e-02 7.236997e-03 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 648 920 - NZ_Lyso_83 CB_Lyso_122 1 0.000000e+00 6.973254e-06 ; 0.371780 -6.973254e-06 6.877300e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 648 941 - NZ_Lyso_83 CG_Lyso_122 1 0.000000e+00 6.622807e-06 ; 0.370186 -6.622807e-06 9.916450e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 648 942 - C_Lyso_83 CG_Lyso_84 1 0.000000e+00 9.353641e-06 ; 0.380991 -9.353641e-06 9.999995e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 654 - C_Lyso_83 CD1_Lyso_84 1 0.000000e+00 5.864196e-06 ; 0.366452 -5.864196e-06 1.925870e-01 4.504812e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 655 - C_Lyso_83 CD2_Lyso_84 1 0.000000e+00 4.878663e-06 ; 0.360876 -4.878663e-06 9.238731e-01 6.146880e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 656 - C_Lyso_83 O_Lyso_84 1 0.000000e+00 8.790306e-06 ; 0.379024 -8.790306e-06 9.811806e-01 9.335353e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 649 658 - C_Lyso_83 N_Lyso_85 1 0.000000e+00 2.807091e-06 ; 0.344631 -2.807091e-06 1.000000e+00 9.591247e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 659 - C_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.282111e-05 ; 0.391135 -1.282111e-05 9.990812e-01 7.941124e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 660 - C_Lyso_83 CB_Lyso_85 1 0.000000e+00 3.095759e-05 ; 0.420950 -3.095759e-05 8.940020e-02 1.926588e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 649 661 - C_Lyso_83 CG_Lyso_85 1 0.000000e+00 5.452530e-06 ; 0.364236 -5.452530e-06 1.780675e-03 1.727186e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 649 662 - C_Lyso_83 C_Lyso_85 1 0.000000e+00 4.746158e-06 ; 0.360049 -4.746158e-06 5.067665e-02 3.619309e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 649 666 - C_Lyso_83 N_Lyso_86 1 4.386675e-03 1.788447e-05 ; 0.399690 2.689893e-01 2.848005e-01 1.523773e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 668 - C_Lyso_83 CA_Lyso_86 1 1.058459e-02 1.229134e-04 ; 0.475869 2.278711e-01 3.379160e-01 4.021912e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 669 - C_Lyso_83 CB_Lyso_86 1 6.684338e-03 4.310279e-05 ; 0.431428 2.591501e-01 2.075970e-01 5.232925e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 649 670 - C_Lyso_83 CG_Lyso_86 1 4.202864e-03 1.317456e-05 ; 0.382559 3.351927e-01 9.107562e-01 1.223000e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 649 671 - C_Lyso_83 CD_Lyso_86 1 1.750766e-03 3.019202e-06 ; 0.346293 2.538074e-01 9.991238e-01 7.181420e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 649 672 - C_Lyso_83 C_Lyso_86 1 0.000000e+00 2.650910e-06 ; 0.342991 -2.650910e-06 1.177225e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 649 673 - C_Lyso_83 N_Lyso_87 1 2.687704e-03 1.086911e-05 ; 0.399149 1.661533e-01 3.402989e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 675 - C_Lyso_83 CA_Lyso_87 1 1.036928e-02 1.356347e-04 ; 0.485404 1.981831e-01 6.343853e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 676 - C_Lyso_83 CB_Lyso_87 1 1.355100e-02 1.434374e-04 ; 0.468578 3.200516e-01 6.784777e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 677 - C_Lyso_83 CG1_Lyso_87 1 3.123742e-03 1.469275e-05 ; 0.409328 1.660303e-01 3.394858e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 678 - C_Lyso_83 CG2_Lyso_87 1 6.691119e-03 3.387078e-05 ; 0.414369 3.304549e-01 8.305998e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 679 - C_Lyso_83 CA_Lyso_112 1 1.240357e-02 1.632849e-04 ; 0.485922 2.355523e-01 1.312008e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 864 - C_Lyso_83 CB_Lyso_112 1 6.730126e-03 5.056705e-05 ; 0.442562 2.239333e-01 1.046681e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 865 - C_Lyso_83 CB_Lyso_115 1 0.000000e+00 1.322393e-05 ; 0.392145 -1.322393e-05 1.232650e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 885 - C_Lyso_83 OG1_Lyso_115 1 0.000000e+00 1.946407e-06 ; 0.334274 -1.946407e-06 1.276500e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 649 886 - C_Lyso_83 CG2_Lyso_115 1 1.765706e-03 7.658832e-06 ; 0.403838 1.017687e-01 9.730422e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 887 - C_Lyso_83 CB_Lyso_118 1 4.542019e-03 4.485419e-05 ; 0.463190 1.149833e-01 1.258141e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 649 906 - C_Lyso_83 CG_Lyso_118 1 1.205003e-02 1.426641e-04 ; 0.477406 2.544493e-01 1.894623e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 649 907 - C_Lyso_83 CD1_Lyso_118 1 5.155872e-03 2.224509e-05 ; 0.403480 2.987514e-01 4.483887e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 908 - C_Lyso_83 CD2_Lyso_118 1 3.362438e-03 1.339272e-05 ; 0.398140 2.110472e-01 8.146873e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 649 909 - C_Lyso_83 CG_Lyso_119 1 0.000000e+00 1.170295e-05 ; 0.388172 -1.170295e-05 4.952500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 649 915 - C_Lyso_83 CD_Lyso_119 1 0.000000e+00 9.459772e-06 ; 0.381350 -9.459772e-06 5.148750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 649 916 - C_Lyso_83 NE_Lyso_119 1 0.000000e+00 2.259017e-06 ; 0.338449 -2.259017e-06 5.002000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 917 - C_Lyso_83 CZ_Lyso_119 1 0.000000e+00 3.541130e-06 ; 0.351368 -3.541130e-06 1.222375e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 649 918 - C_Lyso_83 NH1_Lyso_119 1 0.000000e+00 1.955230e-06 ; 0.334400 -1.955230e-06 1.894575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 919 - C_Lyso_83 NH2_Lyso_119 1 0.000000e+00 1.955230e-06 ; 0.334400 -1.955230e-06 1.894575e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 649 920 - C_Lyso_83 OE1_Lyso_122 1 0.000000e+00 1.864801e-06 ; 0.333083 -1.864801e-06 3.350000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 649 944 - O_Lyso_83 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 650 - O_Lyso_83 CB_Lyso_84 1 0.000000e+00 3.393334e-05 ; 0.424182 -3.393334e-05 1.000000e+00 9.999846e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 650 653 - O_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.028589e-05 ; 0.384020 -1.028589e-05 9.735761e-01 8.700095e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 654 - O_Lyso_83 CD1_Lyso_84 1 0.000000e+00 8.981003e-06 ; 0.379703 -8.981003e-06 3.046222e-02 2.424513e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 655 - O_Lyso_83 CD2_Lyso_84 1 0.000000e+00 4.402502e-06 ; 0.357801 -4.402502e-06 7.405988e-01 3.120666e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 656 - O_Lyso_83 C_Lyso_84 1 0.000000e+00 1.495701e-06 ; 0.327017 -1.495701e-06 9.999839e-01 9.847078e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 657 - O_Lyso_83 O_Lyso_84 1 0.000000e+00 7.993118e-06 ; 0.376033 -7.993118e-06 9.999824e-01 9.003889e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 650 658 - O_Lyso_83 N_Lyso_85 1 0.000000e+00 4.751884e-06 ; 0.360085 -4.751884e-06 7.549197e-01 6.682000e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 659 - O_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.515878e-05 ; 0.396633 -1.515878e-05 4.592504e-01 5.218456e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 660 - O_Lyso_83 CB_Lyso_85 1 0.000000e+00 3.056550e-06 ; 0.347085 -3.056550e-06 1.803975e-04 2.059532e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 650 661 - O_Lyso_83 C_Lyso_85 1 0.000000e+00 3.467557e-06 ; 0.350753 -3.467557e-06 3.360411e-02 2.326332e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 666 - O_Lyso_83 O_Lyso_85 1 0.000000e+00 6.713126e-06 ; 0.370604 -6.713126e-06 3.431277e-03 9.279088e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 650 667 - O_Lyso_83 N_Lyso_86 1 1.332164e-03 1.968734e-06 ; 0.337498 2.253556e-01 2.474085e-01 3.092297e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 668 - O_Lyso_83 CA_Lyso_86 1 3.758223e-03 1.530486e-05 ; 0.399614 2.307150e-01 4.279723e-01 4.819730e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 669 - O_Lyso_83 CB_Lyso_86 1 2.091179e-03 3.912053e-06 ; 0.351023 2.794588e-01 3.081259e-01 7.488675e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 650 670 - O_Lyso_83 CG_Lyso_86 1 1.332305e-03 1.547219e-06 ; 0.324209 2.868107e-01 7.913960e-01 2.994135e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 650 671 - O_Lyso_83 CD_Lyso_86 1 9.912503e-04 1.042231e-06 ; 0.318882 2.356910e-01 9.353079e-01 9.561792e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 650 672 - O_Lyso_83 C_Lyso_86 1 1.682793e-03 4.145010e-06 ; 0.367493 1.707953e-01 3.724457e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 673 - O_Lyso_83 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 674 - O_Lyso_83 N_Lyso_87 1 8.242768e-04 6.037448e-07 ; 0.300236 2.813408e-01 3.196112e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 675 - O_Lyso_83 CA_Lyso_87 1 6.178333e-03 3.166679e-05 ; 0.415230 3.013551e-01 4.716748e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 676 - O_Lyso_83 CB_Lyso_87 1 3.584632e-03 9.528797e-06 ; 0.372191 3.371251e-01 9.456300e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 677 - O_Lyso_83 CG1_Lyso_87 1 8.090168e-04 9.085546e-07 ; 0.322403 1.800960e-01 4.462796e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 678 - O_Lyso_83 CG2_Lyso_87 1 1.180397e-03 1.033627e-06 ; 0.309307 3.370020e-01 9.433688e-01 3.198500e-05 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 679 - O_Lyso_83 C_Lyso_87 1 0.000000e+00 1.953379e-06 ; 0.334374 -1.953379e-06 1.650000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 680 - O_Lyso_83 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 681 - O_Lyso_83 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 693 - O_Lyso_83 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 698 - O_Lyso_83 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 699 - O_Lyso_83 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 701 - O_Lyso_83 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 707 - O_Lyso_83 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 715 - O_Lyso_83 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 720 - O_Lyso_83 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 721 - O_Lyso_83 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 723 - O_Lyso_83 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 728 - O_Lyso_83 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 735 - O_Lyso_83 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 746 - O_Lyso_83 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 757 - O_Lyso_83 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 762 - O_Lyso_83 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 767 - O_Lyso_83 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 772 - O_Lyso_83 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 780 - O_Lyso_83 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 785 - O_Lyso_83 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 788 - O_Lyso_83 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 796 - O_Lyso_83 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 803 - O_Lyso_83 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 814 - O_Lyso_83 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 820 - O_Lyso_83 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 823 - O_Lyso_83 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 831 - O_Lyso_83 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 835 - O_Lyso_83 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 841 - O_Lyso_83 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 842 - O_Lyso_83 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 844 - O_Lyso_83 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 851 - O_Lyso_83 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 855 - O_Lyso_83 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 862 - O_Lyso_83 CA_Lyso_112 1 2.569479e-03 1.847654e-05 ; 0.439335 8.933252e-02 7.640250e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 864 - O_Lyso_83 O_Lyso_112 1 0.000000e+00 3.229531e-06 ; 0.348681 -3.229531e-06 8.109775e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 650 867 - O_Lyso_83 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 871 - O_Lyso_83 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 882 - O_Lyso_83 CA_Lyso_115 1 0.000000e+00 9.925799e-06 ; 0.382881 -9.925799e-06 1.375000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 884 - O_Lyso_83 CB_Lyso_115 1 0.000000e+00 4.658527e-06 ; 0.359490 -4.658527e-06 6.019550e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 885 - O_Lyso_83 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 889 - O_Lyso_83 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 894 - O_Lyso_83 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 897 - O_Lyso_83 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 903 - O_Lyso_83 CA_Lyso_118 1 0.000000e+00 4.679817e-06 ; 0.359627 -4.679817e-06 5.818975e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 905 - O_Lyso_83 CB_Lyso_118 1 3.817328e-03 1.538200e-05 ; 0.398911 2.368351e-01 1.345148e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 650 906 - O_Lyso_83 CG_Lyso_118 1 5.134793e-03 2.352142e-05 ; 0.407527 2.802350e-01 3.128116e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 650 907 - O_Lyso_83 CD1_Lyso_118 1 1.946515e-03 3.172919e-06 ; 0.343057 2.985358e-01 4.465124e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 908 - O_Lyso_83 CD2_Lyso_118 1 1.812447e-03 3.321457e-06 ; 0.349819 2.472532e-01 1.647219e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 650 909 - O_Lyso_83 O_Lyso_118 1 0.000000e+00 5.524992e-06 ; 0.364637 -5.524992e-06 5.152500e-06 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 650 911 - O_Lyso_83 CG_Lyso_119 1 0.000000e+00 2.410024e-06 ; 0.340279 -2.410024e-06 3.689050e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 650 915 - O_Lyso_83 CD_Lyso_119 1 0.000000e+00 2.585132e-06 ; 0.342274 -2.585132e-06 2.077175e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 650 916 - O_Lyso_83 NE_Lyso_119 1 0.000000e+00 6.085943e-07 ; 0.303408 -6.085943e-07 2.285525e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 917 - O_Lyso_83 CZ_Lyso_119 1 0.000000e+00 1.036290e-06 ; 0.317169 -1.036290e-06 2.522300e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 918 - O_Lyso_83 NH1_Lyso_119 1 0.000000e+00 5.256922e-07 ; 0.299728 -5.256922e-07 7.160800e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 919 - O_Lyso_83 NH2_Lyso_119 1 0.000000e+00 5.256922e-07 ; 0.299728 -5.256922e-07 7.160800e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 650 920 - O_Lyso_83 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 922 - O_Lyso_83 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 930 - O_Lyso_83 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 938 - O_Lyso_83 CD_Lyso_122 1 0.000000e+00 2.047897e-06 ; 0.335693 -2.047897e-06 7.750000e-08 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 650 943 - O_Lyso_83 OE1_Lyso_122 1 4.289630e-03 1.926468e-05 ; 0.406185 2.387910e-01 1.397294e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 650 944 - O_Lyso_83 NE2_Lyso_122 1 0.000000e+00 1.068147e-06 ; 0.317970 -1.068147e-06 1.947425e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 650 945 - O_Lyso_83 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 947 - O_Lyso_83 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 953 - O_Lyso_83 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 956 - O_Lyso_83 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 965 - O_Lyso_83 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 976 - O_Lyso_83 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 990 - O_Lyso_83 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 995 - O_Lyso_83 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 996 - O_Lyso_83 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 998 - O_Lyso_83 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1004 - O_Lyso_83 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1005 - O_Lyso_83 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1007 - O_Lyso_83 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1012 - O_Lyso_83 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1017 - O_Lyso_83 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1024 - O_Lyso_83 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1029 - O_Lyso_83 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1032 - O_Lyso_83 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1040 - O_Lyso_83 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1045 - O_Lyso_83 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1054 - O_Lyso_83 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1060 - O_Lyso_83 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1071 - O_Lyso_83 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1085 - O_Lyso_83 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1097 - O_Lyso_83 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1102 - O_Lyso_83 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1105 - O_Lyso_83 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1111 - O_Lyso_83 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1114 - O_Lyso_83 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1121 - O_Lyso_83 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1128 - O_Lyso_83 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1133 - O_Lyso_83 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1136 - O_Lyso_83 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1147 - O_Lyso_83 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1152 - O_Lyso_83 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1161 - O_Lyso_83 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1172 - O_Lyso_83 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1179 - O_Lyso_83 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1187 - O_Lyso_83 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1194 - O_Lyso_83 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1201 - O_Lyso_83 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1206 - O_Lyso_83 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1217 - O_Lyso_83 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1224 - O_Lyso_83 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1228 - O_Lyso_83 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1235 - O_Lyso_83 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1249 - O_Lyso_83 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1254 - O_Lyso_83 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1255 - O_Lyso_83 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1257 - O_Lyso_83 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1262 - O_Lyso_83 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 650 1274 - O_Lyso_83 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1283 - O_Lyso_83 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 650 1284 - N_Lyso_84 CD1_Lyso_84 1 0.000000e+00 7.960995e-06 ; 0.375907 -7.960995e-06 9.998931e-01 9.964927e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 655 - N_Lyso_84 CD2_Lyso_84 1 0.000000e+00 4.765423e-06 ; 0.360171 -4.765423e-06 9.885119e-01 8.746506e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 656 - N_Lyso_84 CA_Lyso_85 1 0.000000e+00 4.353841e-06 ; 0.357470 -4.353841e-06 9.999893e-01 9.999487e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 651 660 - N_Lyso_84 CB_Lyso_85 1 0.000000e+00 5.191689e-06 ; 0.362751 -5.191689e-06 6.560878e-01 2.059070e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 651 661 - N_Lyso_84 CG_Lyso_85 1 0.000000e+00 2.094579e-06 ; 0.336324 -2.094579e-06 4.464742e-03 1.059265e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 651 662 - N_Lyso_84 C_Lyso_85 1 0.000000e+00 2.765326e-06 ; 0.344201 -2.765326e-06 4.141120e-02 4.569289e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 651 666 - N_Lyso_84 N_Lyso_86 1 2.581360e-03 9.657941e-06 ; 0.394009 1.724855e-01 3.848898e-02 1.763500e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 651 668 - N_Lyso_84 CA_Lyso_86 1 5.192709e-03 5.924858e-05 ; 0.474476 1.137758e-01 1.228943e-02 1.440075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 651 669 - N_Lyso_84 CB_Lyso_86 1 0.000000e+00 3.409726e-06 ; 0.350262 -3.409726e-06 9.365025e-04 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 651 670 - N_Lyso_84 CG_Lyso_86 1 6.375481e-03 3.622288e-05 ; 0.422421 2.805323e-01 3.146257e-01 2.107850e-04 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 651 671 - N_Lyso_84 CD_Lyso_86 1 2.793904e-03 6.636929e-06 ; 0.365280 2.940327e-01 9.966473e-01 3.276640e-03 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 651 672 - N_Lyso_84 N_Lyso_87 1 0.000000e+00 1.232330e-06 ; 0.321781 -1.232330e-06 9.067250e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 651 675 - N_Lyso_84 CB_Lyso_87 1 1.002013e-02 9.949971e-05 ; 0.463616 2.522694e-01 1.815987e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 651 677 - N_Lyso_84 CG1_Lyso_87 1 2.848436e-03 1.365477e-05 ; 0.410626 1.485485e-01 2.416507e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 678 - N_Lyso_84 CG2_Lyso_87 1 5.910169e-03 3.570820e-05 ; 0.426771 2.445524e-01 1.562941e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 679 - N_Lyso_84 CA_Lyso_112 1 6.942210e-03 7.212999e-05 ; 0.467128 1.670397e-01 3.462152e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 651 864 - N_Lyso_84 CB_Lyso_112 1 4.367554e-03 2.404266e-05 ; 0.420201 1.983508e-01 6.364579e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 865 - N_Lyso_84 CB_Lyso_115 1 0.000000e+00 9.651392e-06 ; 0.381988 -9.651392e-06 2.196000e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 651 885 - N_Lyso_84 OG1_Lyso_115 1 0.000000e+00 1.005431e-06 ; 0.316371 -1.005431e-06 4.407250e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 651 886 - N_Lyso_84 CD1_Lyso_118 1 4.421532e-03 2.286061e-05 ; 0.415833 2.137951e-01 8.594031e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 908 - N_Lyso_84 CD2_Lyso_118 1 1.803503e-03 6.421043e-06 ; 0.390764 1.266392e-01 1.578205e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 651 909 - CA_Lyso_84 CB_Lyso_85 1 0.000000e+00 5.406911e-05 ; 0.440973 -5.406911e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 661 - CA_Lyso_84 CG_Lyso_85 1 0.000000e+00 3.124057e-04 ; 0.510380 -3.124057e-04 8.837992e-02 8.842427e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 662 - CA_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.049092e-05 ; 0.430474 -4.049092e-05 1.219300e-04 2.887397e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 663 - CA_Lyso_84 C_Lyso_85 1 0.000000e+00 9.872622e-06 ; 0.382710 -9.872622e-06 9.999995e-01 9.999875e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 652 666 - CA_Lyso_84 O_Lyso_85 1 0.000000e+00 3.762651e-05 ; 0.427850 -3.762651e-05 1.985215e-01 8.319350e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 652 667 - CA_Lyso_84 N_Lyso_86 1 0.000000e+00 1.783602e-06 ; 0.331850 -1.783602e-06 9.999946e-01 3.196893e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 652 668 - CA_Lyso_84 CA_Lyso_86 1 0.000000e+00 2.211763e-05 ; 0.409319 -2.211763e-05 9.999444e-01 2.615115e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 669 - CA_Lyso_84 CB_Lyso_86 1 2.038981e-02 3.897275e-04 ; 0.517080 2.666891e-01 2.403743e-01 6.000250e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 652 670 - CA_Lyso_84 CG_Lyso_86 1 9.747846e-03 1.214203e-04 ; 0.481464 1.956438e-01 9.141673e-01 2.036149e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 652 671 - CA_Lyso_84 CD_Lyso_86 1 0.000000e+00 2.797701e-06 ; 0.344535 -2.797701e-06 9.999984e-01 7.329311e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 652 672 - CA_Lyso_84 C_Lyso_86 1 1.481253e-02 2.085715e-04 ; 0.491403 2.629925e-01 2.237020e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 652 673 - CA_Lyso_84 N_Lyso_87 1 7.958971e-03 4.663803e-05 ; 0.424601 3.395578e-01 9.914373e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 652 675 - CA_Lyso_84 CA_Lyso_87 1 1.501649e-02 1.658078e-04 ; 0.471889 3.399943e-01 9.998900e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 676 - CA_Lyso_84 CB_Lyso_87 1 6.810288e-03 3.410303e-05 ; 0.413623 3.399994e-01 9.999875e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 677 - CA_Lyso_84 CG1_Lyso_87 1 4.351857e-03 1.537884e-05 ; 0.390279 3.078688e-01 5.353671e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 678 - CA_Lyso_84 CG2_Lyso_87 1 5.601148e-03 2.323361e-05 ; 0.400842 3.375805e-01 9.540409e-01 4.450750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 679 - CA_Lyso_84 C_Lyso_87 1 1.424568e-02 2.098307e-04 ; 0.495105 2.417894e-01 1.481186e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 652 680 - CA_Lyso_84 N_Lyso_88 1 1.239264e-02 1.161260e-04 ; 0.459157 3.306268e-01 8.333793e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 652 682 - CA_Lyso_84 CA_Lyso_88 1 3.426034e-02 8.698172e-04 ; 0.542133 3.373614e-01 9.499861e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 683 - CA_Lyso_84 CB_Lyso_88 1 1.926872e-02 2.741816e-04 ; 0.492263 3.385381e-01 9.719728e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 684 - CA_Lyso_84 CD1_Lyso_88 1 0.000000e+00 2.006488e-05 ; 0.406010 -2.006488e-05 3.853750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 652 686 - CA_Lyso_84 CD2_Lyso_88 1 0.000000e+00 2.006488e-05 ; 0.406010 -2.006488e-05 3.853750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 652 687 - CA_Lyso_84 CA_Lyso_108 1 0.000000e+00 8.580619e-05 ; 0.458275 -8.580619e-05 1.744750e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 837 - CA_Lyso_84 CB_Lyso_108 1 0.000000e+00 3.778665e-05 ; 0.428001 -3.778665e-05 3.886925e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 838 - CA_Lyso_84 CG_Lyso_108 1 0.000000e+00 4.662685e-05 ; 0.435565 -4.662685e-05 6.190750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 839 - CA_Lyso_84 CB_Lyso_111 1 0.000000e+00 8.070379e-05 ; 0.455940 -8.070379e-05 2.918875e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 858 - CA_Lyso_84 CG1_Lyso_111 1 0.000000e+00 2.604526e-05 ; 0.414932 -2.604526e-05 7.072925e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 859 - CA_Lyso_84 CG2_Lyso_111 1 0.000000e+00 3.334846e-05 ; 0.423568 -3.334846e-05 9.251500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 860 - CA_Lyso_84 N_Lyso_112 1 0.000000e+00 1.107638e-05 ; 0.386396 -1.107638e-05 6.331250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 652 863 - CA_Lyso_84 CA_Lyso_112 1 3.075106e-02 7.880868e-04 ; 0.542982 2.999758e-01 4.591923e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 864 - CA_Lyso_84 CB_Lyso_112 1 1.608766e-02 2.389310e-04 ; 0.495789 2.708027e-01 2.603920e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 865 - CA_Lyso_84 CB_Lyso_115 1 7.516116e-03 1.947276e-04 ; 0.543967 7.252697e-02 5.510415e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 885 - CA_Lyso_84 OG1_Lyso_115 1 0.000000e+00 6.391222e-06 ; 0.369090 -6.391222e-06 6.317675e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 652 886 - CA_Lyso_84 CG2_Lyso_115 1 4.729457e-03 5.447866e-05 ; 0.475229 1.026446e-01 9.897572e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 887 - CA_Lyso_84 CA_Lyso_118 1 0.000000e+00 9.909418e-05 ; 0.463807 -9.909418e-05 4.568000e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 905 - CA_Lyso_84 CB_Lyso_118 1 1.149986e-02 2.658208e-04 ; 0.533723 1.243759e-01 1.510253e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 906 - CA_Lyso_84 CG_Lyso_118 1 2.955436e-02 6.932033e-04 ; 0.535024 3.150087e-01 6.151036e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 652 907 - CA_Lyso_84 CD1_Lyso_118 1 1.359859e-02 1.439806e-04 ; 0.468599 3.210876e-01 6.922847e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 908 - CA_Lyso_84 CD2_Lyso_118 1 1.287460e-02 1.306905e-04 ; 0.465320 3.170762e-01 6.403366e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 652 909 - CA_Lyso_84 CG_Lyso_119 1 0.000000e+00 7.116679e-05 ; 0.451187 -7.116679e-05 3.775000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 652 915 - CB_Lyso_84 CA_Lyso_85 1 0.000000e+00 2.852749e-05 ; 0.418092 -2.852749e-05 9.999979e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 660 - CB_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.480070e-05 ; 0.413243 -2.480070e-05 8.320326e-01 5.168653e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 661 - CB_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.327955e-05 ; 0.392282 -1.327955e-05 2.437207e-03 1.492037e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 662 - CB_Lyso_84 C_Lyso_85 1 0.000000e+00 7.960555e-05 ; 0.455420 -7.960555e-05 4.625948e-02 5.734945e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 666 - CB_Lyso_84 CD_Lyso_86 1 0.000000e+00 3.249547e-05 ; 0.422654 -3.249547e-05 1.611536e-01 1.259887e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 653 672 - CB_Lyso_84 N_Lyso_87 1 0.000000e+00 6.314704e-06 ; 0.368719 -6.314704e-06 1.168750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 653 675 - CB_Lyso_84 CA_Lyso_87 1 1.983878e-02 4.380760e-04 ; 0.529670 2.246055e-01 1.060451e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 676 - CB_Lyso_84 CB_Lyso_87 1 1.879514e-02 2.669495e-04 ; 0.492112 3.308279e-01 8.366447e-01 9.333000e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 677 - CB_Lyso_84 CG1_Lyso_87 1 4.637049e-03 2.773841e-05 ; 0.426063 1.937946e-01 5.824953e-02 2.542500e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 678 - CB_Lyso_84 CG2_Lyso_87 1 1.029801e-02 1.001968e-04 ; 0.462044 2.646016e-01 2.308124e-01 8.363525e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 679 - CB_Lyso_84 N_Lyso_88 1 0.000000e+00 5.624827e-06 ; 0.365182 -5.624827e-06 4.041750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 653 682 - CB_Lyso_84 CA_Lyso_88 1 1.669335e-02 3.981480e-04 ; 0.536517 1.749776e-01 4.040007e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 683 - CB_Lyso_84 CB_Lyso_88 1 1.626633e-02 2.177627e-04 ; 0.487284 3.037636e-01 4.942907e-01 3.310250e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 684 - CB_Lyso_84 CG_Lyso_88 1 0.000000e+00 9.757608e-06 ; 0.382336 -9.757608e-06 3.773000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 685 - CB_Lyso_84 CD1_Lyso_88 1 0.000000e+00 8.710513e-06 ; 0.378736 -8.710513e-06 1.125525e-04 2.852750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 686 - CB_Lyso_84 CD2_Lyso_88 1 0.000000e+00 8.710513e-06 ; 0.378736 -8.710513e-06 1.125525e-04 2.852750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 687 - CB_Lyso_84 CB_Lyso_99 1 0.000000e+00 2.297464e-05 ; 0.410617 -2.297464e-05 1.877500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 770 - CB_Lyso_84 CB_Lyso_103 1 0.000000e+00 6.442488e-05 ; 0.447460 -6.442488e-05 1.532500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 799 - CB_Lyso_84 CG1_Lyso_103 1 0.000000e+00 1.268165e-05 ; 0.390779 -1.268165e-05 6.904050e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 800 - CB_Lyso_84 CG2_Lyso_103 1 7.188515e-03 9.951089e-05 ; 0.490010 1.298219e-01 1.678962e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 801 - CB_Lyso_84 CA_Lyso_108 1 1.790641e-02 3.634126e-04 ; 0.522274 2.205753e-01 9.805183e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 837 - CB_Lyso_84 CB_Lyso_108 1 1.080865e-02 1.373134e-04 ; 0.483048 2.127011e-01 8.413141e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 838 - CB_Lyso_84 CG_Lyso_108 1 1.211335e-02 1.706690e-04 ; 0.491453 2.149384e-01 8.787238e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 839 - CB_Lyso_84 CD_Lyso_108 1 0.000000e+00 7.189761e-06 ; 0.372729 -7.189761e-06 5.504800e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 840 - CB_Lyso_84 OE1_Lyso_108 1 0.000000e+00 2.317008e-06 ; 0.339165 -2.317008e-06 8.368250e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 653 841 - CB_Lyso_84 OE2_Lyso_108 1 0.000000e+00 2.317008e-06 ; 0.339165 -2.317008e-06 8.368250e-05 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 653 842 - CB_Lyso_84 O_Lyso_108 1 1.701494e-03 8.329579e-06 ; 0.412065 8.689163e-02 7.286085e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 653 844 - CB_Lyso_84 CA_Lyso_111 1 0.000000e+00 4.279079e-05 ; 0.432460 -4.279079e-05 1.373925e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 857 - CB_Lyso_84 CB_Lyso_111 1 1.818582e-02 4.064143e-04 ; 0.530729 2.034401e-01 7.026657e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 858 - CB_Lyso_84 CG1_Lyso_111 1 1.041310e-02 1.327942e-04 ; 0.483355 2.041367e-01 7.122478e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 859 - CB_Lyso_84 CG2_Lyso_111 1 6.354466e-03 7.891060e-05 ; 0.481219 1.279272e-01 1.618230e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 860 - CB_Lyso_84 C_Lyso_111 1 0.000000e+00 9.032503e-06 ; 0.379884 -9.032503e-06 8.042500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 861 - CB_Lyso_84 N_Lyso_112 1 2.186590e-03 1.518531e-05 ; 0.436793 7.871382e-02 6.214875e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 653 863 - CB_Lyso_84 CA_Lyso_112 1 1.894304e-02 2.991411e-04 ; 0.500885 2.998910e-01 4.584362e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 864 - CB_Lyso_84 CB_Lyso_112 1 8.277738e-03 6.143799e-05 ; 0.441659 2.788216e-01 3.043314e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 865 - CB_Lyso_84 C_Lyso_112 1 0.000000e+00 1.258856e-05 ; 0.390539 -1.258856e-05 1.965000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 653 866 - CB_Lyso_84 CB_Lyso_118 1 0.000000e+00 1.623192e-05 ; 0.398900 -1.623192e-05 9.576525e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 653 906 - CB_Lyso_84 CG_Lyso_118 1 1.490220e-02 3.155175e-04 ; 0.525971 1.759614e-01 4.118037e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 653 907 - CB_Lyso_84 CD1_Lyso_118 1 1.028893e-02 1.084594e-04 ; 0.468255 2.440130e-01 1.546634e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 908 - CB_Lyso_84 CD2_Lyso_118 1 1.163942e-02 1.357694e-04 ; 0.476225 2.494598e-01 1.719435e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 653 909 - CG_Lyso_84 O_Lyso_84 1 0.000000e+00 8.592076e-06 ; 0.378305 -8.592076e-06 1.000000e+00 9.997252e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 654 658 - CG_Lyso_84 N_Lyso_85 1 0.000000e+00 8.598603e-05 ; 0.458355 -8.598603e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 659 - CG_Lyso_84 CA_Lyso_85 1 0.000000e+00 3.477595e-04 ; 0.514960 -3.477595e-04 9.975920e-01 9.928832e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 660 - CG_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.301192e-05 ; 0.410673 -2.301192e-05 4.484865e-03 2.312688e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 661 - CG_Lyso_84 CG_Lyso_85 1 0.000000e+00 6.289036e-05 ; 0.446562 -6.289036e-05 1.665000e-06 9.455625e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 662 - CG_Lyso_84 C_Lyso_85 1 0.000000e+00 1.619238e-05 ; 0.398819 -1.619238e-05 4.149825e-04 2.510585e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 666 - CG_Lyso_84 CD_Lyso_86 1 0.000000e+00 4.919230e-05 ; 0.437513 -4.919230e-05 5.172500e-06 1.000971e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 654 672 - CG_Lyso_84 N_Lyso_87 1 0.000000e+00 1.452077e-05 ; 0.395214 -1.452077e-05 3.132500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 675 - CG_Lyso_84 CA_Lyso_87 1 2.307611e-02 6.615658e-04 ; 0.553225 2.012297e-01 6.731032e-02 1.278375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 676 - CG_Lyso_84 CB_Lyso_87 1 2.171526e-02 4.152808e-04 ; 0.517126 2.838756e-01 6.280796e-01 2.515815e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 677 - CG_Lyso_84 CG1_Lyso_87 1 5.675591e-03 5.629035e-05 ; 0.463522 1.430633e-01 8.510727e-02 5.269797e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 678 - CG_Lyso_84 CG2_Lyso_87 1 9.423938e-03 1.170498e-04 ; 0.481234 1.896855e-01 2.576571e-01 6.443827e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 679 - CG_Lyso_84 C_Lyso_87 1 0.000000e+00 1.635586e-05 ; 0.399153 -1.635586e-05 2.522550e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 680 - CG_Lyso_84 N_Lyso_88 1 5.196873e-03 5.267609e-05 ; 0.465206 1.281772e-01 1.626116e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 682 - CG_Lyso_84 CA_Lyso_88 1 1.733991e-02 3.897010e-04 ; 0.531228 1.928867e-01 5.723020e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 683 - CG_Lyso_84 CB_Lyso_88 1 8.101880e-03 7.969668e-05 ; 0.462888 2.059071e-01 7.371952e-02 7.530500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 684 - CG_Lyso_84 CG_Lyso_88 1 3.935387e-03 4.987699e-05 ; 0.482857 7.762732e-02 6.084948e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 685 - CG_Lyso_84 CE1_Lyso_88 1 0.000000e+00 2.057928e-05 ; 0.406867 -2.057928e-05 2.969750e-05 1.441125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 688 - CG_Lyso_84 CE2_Lyso_88 1 0.000000e+00 2.057928e-05 ; 0.406867 -2.057928e-05 2.969750e-05 1.441125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 689 - CG_Lyso_84 CD1_Lyso_91 1 0.000000e+00 3.891888e-05 ; 0.429055 -3.891888e-05 1.960750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 712 - CG_Lyso_84 CB_Lyso_99 1 7.213675e-03 1.183614e-04 ; 0.504091 1.099115e-01 1.139980e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 770 - CG_Lyso_84 CA_Lyso_103 1 0.000000e+00 1.566616e-04 ; 0.481852 -1.566616e-04 1.375000e-07 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 798 - CG_Lyso_84 CB_Lyso_103 1 2.514866e-02 7.856522e-04 ; 0.561202 2.012516e-01 6.733903e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 799 - CG_Lyso_84 CG1_Lyso_103 1 1.077910e-02 1.375195e-04 ; 0.483389 2.112230e-01 8.174763e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 800 - CG_Lyso_84 CG2_Lyso_103 1 1.329377e-02 1.475226e-04 ; 0.472282 2.994870e-01 4.548487e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 801 - CG_Lyso_84 N_Lyso_108 1 0.000000e+00 1.129817e-05 ; 0.387035 -1.129817e-05 5.217000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 836 - CG_Lyso_84 CA_Lyso_108 1 1.627863e-02 1.979851e-04 ; 0.479552 3.346133e-01 9.005534e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 837 - CG_Lyso_84 CB_Lyso_108 1 1.306195e-02 1.331920e-04 ; 0.465670 3.202418e-01 6.809916e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 838 - CG_Lyso_84 CG_Lyso_108 1 1.462286e-02 1.683991e-04 ; 0.475209 3.174422e-01 6.449092e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 839 - CG_Lyso_84 CD_Lyso_108 1 9.098974e-03 1.193886e-04 ; 0.485656 1.733652e-01 3.915304e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 840 - CG_Lyso_84 C_Lyso_108 1 1.182892e-02 1.123425e-04 ; 0.460186 3.113770e-01 5.731625e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 843 - CG_Lyso_84 O_Lyso_108 1 4.553725e-03 1.582040e-05 ; 0.389172 3.276846e-01 7.870392e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 654 844 - CG_Lyso_84 N_Lyso_109 1 0.000000e+00 1.040580e-05 ; 0.384391 -1.040580e-05 1.136775e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 845 - CG_Lyso_84 CA_Lyso_109 1 2.207854e-02 7.344324e-04 ; 0.567105 1.659315e-01 3.388344e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 846 - CG_Lyso_84 CA_Lyso_111 1 2.674654e-02 5.367525e-04 ; 0.521296 3.331971e-01 8.760911e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 857 - CG_Lyso_84 CB_Lyso_111 1 1.338328e-02 1.319729e-04 ; 0.463078 3.392969e-01 9.864218e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 858 - CG_Lyso_84 CG1_Lyso_111 1 8.187785e-03 4.998879e-05 ; 0.427515 3.352743e-01 9.122025e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 859 - CG_Lyso_84 CG2_Lyso_111 1 5.903773e-03 3.525386e-05 ; 0.425938 2.471682e-01 1.644499e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 860 - CG_Lyso_84 C_Lyso_111 1 1.178359e-02 1.070183e-04 ; 0.456769 3.243675e-01 7.378751e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 861 - CG_Lyso_84 O_Lyso_111 1 4.889485e-03 3.285645e-05 ; 0.434403 1.819054e-01 4.622614e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 654 862 - CG_Lyso_84 N_Lyso_112 1 5.730372e-03 2.458132e-05 ; 0.403092 3.339646e-01 8.892650e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 654 863 - CG_Lyso_84 CA_Lyso_112 1 6.235658e-03 2.866068e-05 ; 0.407756 3.391705e-01 9.839990e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 864 - CG_Lyso_84 CB_Lyso_112 1 4.349493e-03 1.401187e-05 ; 0.384305 3.375368e-01 9.532312e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 865 - CG_Lyso_84 C_Lyso_112 1 1.060391e-02 1.456889e-04 ; 0.489396 1.929504e-01 5.730105e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 866 - CG_Lyso_84 O_Lyso_112 1 0.000000e+00 4.981958e-06 ; 0.361507 -4.981958e-06 3.597300e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 654 867 - CG_Lyso_84 CA_Lyso_114 1 0.000000e+00 1.283279e-04 ; 0.473907 -1.283279e-04 2.395000e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 873 - CG_Lyso_84 C_Lyso_114 1 0.000000e+00 2.148923e-05 ; 0.408337 -2.148923e-05 1.873000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 881 - CG_Lyso_84 CA_Lyso_115 1 4.757920e-03 3.943319e-05 ; 0.449857 1.435200e-01 2.191401e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 884 - CG_Lyso_84 CB_Lyso_115 1 3.444644e-03 2.050005e-05 ; 0.425698 1.447018e-01 2.242344e-02 8.054000e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 885 - CG_Lyso_84 OG1_Lyso_115 1 6.490570e-04 8.052994e-07 ; 0.327803 1.307821e-01 1.710607e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 654 886 - CG_Lyso_84 CG2_Lyso_115 1 1.985972e-03 6.748235e-06 ; 0.387736 1.461154e-01 2.304838e-02 2.194750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 887 - CG_Lyso_84 C_Lyso_115 1 0.000000e+00 1.352427e-05 ; 0.392880 -1.352427e-05 1.058687e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 654 888 - CG_Lyso_84 O_Lyso_115 1 0.000000e+00 6.400719e-06 ; 0.369135 -6.400719e-06 3.760000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 654 889 - CG_Lyso_84 CB_Lyso_118 1 8.007327e-03 9.892795e-05 ; 0.480808 1.620303e-01 3.140811e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 654 906 - CG_Lyso_84 CG_Lyso_118 1 2.578237e-02 4.971512e-04 ; 0.517838 3.342697e-01 8.945563e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 654 907 - CG_Lyso_84 CD1_Lyso_118 1 8.913570e-03 5.888398e-05 ; 0.433169 3.373232e-01 9.492802e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 908 - CG_Lyso_84 CD2_Lyso_118 1 1.050650e-02 8.335789e-05 ; 0.446596 3.310621e-01 8.404636e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 654 909 - CD1_Lyso_84 C_Lyso_84 1 0.000000e+00 1.500265e-05 ; 0.396291 -1.500265e-05 9.447758e-01 9.547707e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 657 - CD1_Lyso_84 O_Lyso_84 1 0.000000e+00 2.170201e-06 ; 0.337320 -2.170201e-06 7.285797e-02 1.736395e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 655 658 - CD1_Lyso_84 N_Lyso_85 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 2.767529e-02 3.256021e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 659 - CD1_Lyso_84 CA_Lyso_85 1 0.000000e+00 3.683322e-04 ; 0.517432 -3.683322e-04 1.323656e-02 2.750219e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 660 - CD1_Lyso_84 CA_Lyso_87 1 1.074426e-02 1.564053e-04 ; 0.494135 1.845194e-01 4.863654e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 676 - CD1_Lyso_84 CB_Lyso_87 1 3.194533e-03 1.233456e-05 ; 0.396083 2.068383e-01 7.506657e-02 4.102750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 677 - CD1_Lyso_84 CG1_Lyso_87 1 3.122148e-03 1.281075e-05 ; 0.400117 1.902271e-01 5.501608e-02 1.361500e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 678 - CD1_Lyso_84 CG2_Lyso_87 1 2.403503e-03 8.838314e-06 ; 0.392875 1.634030e-01 5.838882e-02 2.434377e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 679 - CD1_Lyso_84 C_Lyso_87 1 0.000000e+00 5.238535e-06 ; 0.363023 -5.238535e-06 6.567150e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 680 - CD1_Lyso_84 N_Lyso_88 1 2.080867e-03 1.205810e-05 ; 0.423811 8.977380e-02 7.706092e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 682 - CD1_Lyso_84 CA_Lyso_88 1 9.080412e-03 1.379949e-04 ; 0.497691 1.493785e-01 2.455823e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 683 - CD1_Lyso_84 CB_Lyso_88 1 5.505349e-03 4.810558e-05 ; 0.453839 1.575122e-01 2.876648e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 655 684 - CD1_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.901206e-06 ; 0.366644 -5.901206e-06 2.598825e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 685 - CD1_Lyso_84 CD1_Lyso_88 1 0.000000e+00 5.525473e-06 ; 0.364640 -5.525473e-06 4.395925e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 686 - CD1_Lyso_84 CD2_Lyso_88 1 0.000000e+00 5.525473e-06 ; 0.364640 -5.525473e-06 4.395925e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 687 - CD1_Lyso_84 CE1_Lyso_88 1 0.000000e+00 7.760899e-06 ; 0.375111 -7.760899e-06 1.927250e-05 5.236500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 688 - CD1_Lyso_84 CE2_Lyso_88 1 0.000000e+00 7.760899e-06 ; 0.375111 -7.760899e-06 1.927250e-05 5.236500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 689 - CD1_Lyso_84 CG_Lyso_91 1 0.000000e+00 3.810298e-05 ; 0.428299 -3.810298e-05 2.461000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 711 - CD1_Lyso_84 CD1_Lyso_91 1 0.000000e+00 1.191791e-05 ; 0.388762 -1.191791e-05 1.044425e-04 1.722500e-05 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 712 - CD1_Lyso_84 CB_Lyso_99 1 3.669454e-03 2.983561e-05 ; 0.448424 1.128257e-01 1.206446e-02 2.499550e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 770 - CD1_Lyso_84 CA_Lyso_103 1 1.133860e-02 2.281563e-04 ; 0.521529 1.408726e-01 2.081445e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 798 - CD1_Lyso_84 CB_Lyso_103 1 1.420552e-02 1.692107e-04 ; 0.477891 2.981443e-01 4.431261e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 799 - CD1_Lyso_84 CG1_Lyso_103 1 2.768466e-03 7.125325e-06 ; 0.370192 2.689142e-01 2.510028e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 800 - CD1_Lyso_84 CG2_Lyso_103 1 2.516770e-03 4.993873e-06 ; 0.354486 3.170951e-01 6.405715e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 801 - CD1_Lyso_84 O_Lyso_107 1 0.000000e+00 1.569658e-06 ; 0.328335 -1.569658e-06 1.007692e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 655 835 - CD1_Lyso_84 N_Lyso_108 1 4.616251e-03 2.916625e-05 ; 0.429964 1.826579e-01 4.690748e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 836 - CD1_Lyso_84 CA_Lyso_108 1 2.937847e-03 6.452206e-06 ; 0.360534 3.344183e-01 8.971450e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 837 - CD1_Lyso_84 CB_Lyso_108 1 2.751669e-03 5.683262e-06 ; 0.356862 3.330694e-01 8.739177e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 655 838 - CD1_Lyso_84 CG_Lyso_108 1 2.582249e-03 5.044960e-06 ; 0.353571 3.304292e-01 8.301844e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 655 839 - CD1_Lyso_84 CD_Lyso_108 1 4.759725e-03 2.125771e-05 ; 0.405810 2.664325e-01 2.391780e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 840 - CD1_Lyso_84 OE1_Lyso_108 1 9.469909e-04 1.628305e-06 ; 0.346124 1.376879e-01 1.956456e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 655 841 - CD1_Lyso_84 OE2_Lyso_108 1 9.469909e-04 1.628305e-06 ; 0.346124 1.376879e-01 1.956456e-02 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 655 842 - CD1_Lyso_84 C_Lyso_108 1 4.068246e-03 1.248552e-05 ; 0.381212 3.313965e-01 8.459469e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 843 - CD1_Lyso_84 O_Lyso_108 1 1.346801e-03 1.362248e-06 ; 0.316829 3.328820e-01 8.707395e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 655 844 - CD1_Lyso_84 N_Lyso_109 1 2.189949e-03 1.521124e-05 ; 0.436806 7.882123e-02 6.227870e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 845 - CD1_Lyso_84 CA_Lyso_109 1 1.529482e-02 2.946837e-04 ; 0.517768 1.984600e-01 6.378102e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 846 - CD1_Lyso_84 N_Lyso_111 1 0.000000e+00 3.329275e-06 ; 0.349566 -3.329275e-06 3.272650e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 856 - CD1_Lyso_84 CA_Lyso_111 1 1.335899e-02 1.344821e-04 ; 0.464674 3.317594e-01 8.519374e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 857 - CD1_Lyso_84 CB_Lyso_111 1 4.780899e-03 1.683263e-05 ; 0.390038 3.394745e-01 9.898333e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 858 - CD1_Lyso_84 CG1_Lyso_111 1 2.858851e-03 6.120563e-06 ; 0.359005 3.338349e-01 8.870245e-01 2.200900e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 859 - CD1_Lyso_84 CG2_Lyso_111 1 2.261367e-03 4.419387e-06 ; 0.353589 2.892812e-01 3.729740e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 860 - CD1_Lyso_84 C_Lyso_111 1 4.749882e-03 1.857939e-05 ; 0.396940 3.035807e-01 4.925361e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 861 - CD1_Lyso_84 O_Lyso_111 1 8.714540e-04 1.188315e-06 ; 0.333003 1.597707e-01 3.005798e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 655 862 - CD1_Lyso_84 N_Lyso_112 1 3.393375e-03 8.836585e-06 ; 0.370916 3.257762e-01 7.583669e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 863 - CD1_Lyso_84 CA_Lyso_112 1 5.708271e-03 2.414465e-05 ; 0.402148 3.373870e-01 9.504586e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 864 - CD1_Lyso_84 CB_Lyso_112 1 4.238835e-03 1.351487e-05 ; 0.383643 3.323694e-01 8.621043e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 865 - CD1_Lyso_84 C_Lyso_112 1 2.285803e-03 1.423470e-05 ; 0.428929 9.176332e-02 8.010060e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 866 - CD1_Lyso_84 O_Lyso_112 1 0.000000e+00 1.592392e-06 ; 0.328729 -1.592392e-06 9.118525e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 655 867 - CD1_Lyso_84 CA_Lyso_114 1 0.000000e+00 3.214818e-05 ; 0.422276 -3.214818e-05 1.292400e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 873 - CD1_Lyso_84 C_Lyso_114 1 0.000000e+00 7.490831e-06 ; 0.374005 -7.490831e-06 2.812000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 655 881 - CD1_Lyso_84 N_Lyso_115 1 0.000000e+00 2.839420e-06 ; 0.344960 -2.839420e-06 1.065815e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 655 883 - CD1_Lyso_84 CA_Lyso_115 1 4.439911e-03 3.755250e-05 ; 0.451382 1.312350e-01 1.725739e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 884 - CD1_Lyso_84 CB_Lyso_115 1 4.152419e-03 3.222455e-05 ; 0.444953 1.337690e-01 1.812905e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 885 - CD1_Lyso_84 OG1_Lyso_115 1 6.320570e-04 8.013824e-07 ; 0.328988 1.246272e-01 1.517650e-02 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 655 886 - CD1_Lyso_84 CG2_Lyso_115 1 1.975100e-03 8.458351e-06 ; 0.402979 1.153009e-01 1.265933e-02 7.250000e-07 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 887 - CD1_Lyso_84 CA_Lyso_118 1 0.000000e+00 2.553606e-05 ; 0.414250 -2.553606e-05 8.150625e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 905 - CD1_Lyso_84 CB_Lyso_118 1 7.948035e-03 9.093529e-05 ; 0.474692 1.736709e-01 3.938649e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 655 906 - CD1_Lyso_84 CG_Lyso_118 1 4.357834e-03 2.114139e-05 ; 0.411444 2.245680e-01 1.059678e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 655 907 - CD1_Lyso_84 CD1_Lyso_118 1 1.833694e-03 3.468992e-06 ; 0.351679 2.423206e-01 1.496565e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 908 - CD1_Lyso_84 CD2_Lyso_118 1 1.095262e-03 1.351641e-06 ; 0.327510 2.218781e-01 1.005675e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 909 - CD1_Lyso_84 CD1_Lyso_121 1 0.000000e+00 1.427911e-05 ; 0.394662 -1.427911e-05 1.698750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 655 935 - CD2_Lyso_84 C_Lyso_84 1 0.000000e+00 1.348359e-05 ; 0.392781 -1.348359e-05 9.997903e-01 9.987400e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 657 - CD2_Lyso_84 O_Lyso_84 1 0.000000e+00 6.205891e-06 ; 0.368186 -6.205891e-06 6.015189e-01 2.040994e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 658 - CD2_Lyso_84 N_Lyso_85 1 0.000000e+00 4.044287e-05 ; 0.430431 -4.044287e-05 7.750937e-03 5.534392e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 659 - CD2_Lyso_84 CA_Lyso_85 1 0.000000e+00 1.787736e-05 ; 0.402123 -1.787736e-05 4.727087e-03 3.004487e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 660 - CD2_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.454442e-05 ; 0.412885 -2.454442e-05 3.250000e-08 2.136878e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 661 - CD2_Lyso_84 C_Lyso_85 1 0.000000e+00 8.517528e-06 ; 0.378030 -8.517528e-06 1.517500e-06 3.192386e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 666 - CD2_Lyso_84 CA_Lyso_87 1 1.254867e-02 2.102608e-04 ; 0.505856 1.872307e-01 5.126957e-02 1.541050e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 676 - CD2_Lyso_84 CB_Lyso_87 1 9.291539e-03 6.730667e-05 ; 0.439874 3.206692e-01 6.866743e-01 1.251787e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 677 - CD2_Lyso_84 CG1_Lyso_87 1 3.057414e-03 1.024187e-05 ; 0.386816 2.281757e-01 1.634036e-01 1.933362e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 678 - CD2_Lyso_84 CG2_Lyso_87 1 3.230804e-03 1.155266e-05 ; 0.391047 2.258808e-01 3.849028e-01 4.761925e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 679 - CD2_Lyso_84 C_Lyso_87 1 0.000000e+00 6.177228e-06 ; 0.368044 -6.177228e-06 1.766375e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 680 - CD2_Lyso_84 CA_Lyso_88 1 4.780949e-03 6.043482e-05 ; 0.482646 9.455423e-02 8.456780e-03 2.497250e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 683 - CD2_Lyso_84 CB_Lyso_88 1 3.254738e-03 2.134455e-05 ; 0.432642 1.240753e-01 1.501450e-02 2.397500e-06 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 684 - CD2_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.178653e-06 ; 0.362675 -5.178653e-06 7.140975e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 685 - CD2_Lyso_84 CD1_Lyso_88 1 0.000000e+00 5.069526e-06 ; 0.362032 -5.069526e-06 8.318725e-04 2.548500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 686 - CD2_Lyso_84 CD2_Lyso_88 1 0.000000e+00 5.069526e-06 ; 0.362032 -5.069526e-06 8.318725e-04 2.548500e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 687 - CD2_Lyso_84 CE1_Lyso_88 1 0.000000e+00 7.518695e-06 ; 0.374121 -7.518695e-06 2.704500e-05 4.998050e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 688 - CD2_Lyso_84 CE2_Lyso_88 1 0.000000e+00 7.518695e-06 ; 0.374121 -7.518695e-06 2.704500e-05 4.998050e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 689 - CD2_Lyso_84 CD1_Lyso_91 1 0.000000e+00 1.655187e-05 ; 0.399549 -1.655187e-05 2.957500e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 712 - CD2_Lyso_84 CB_Lyso_99 1 4.527804e-03 4.012443e-05 ; 0.454904 1.277340e-01 1.612162e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 770 - CD2_Lyso_84 C_Lyso_99 1 0.000000e+00 1.086686e-05 ; 0.385782 -1.086686e-05 2.500000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 771 - CD2_Lyso_84 O_Lyso_99 1 0.000000e+00 2.767540e-06 ; 0.344224 -2.767540e-06 5.205000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 772 - CD2_Lyso_84 CB_Lyso_103 1 9.808615e-03 1.247276e-04 ; 0.483125 1.928381e-01 5.717614e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 799 - CD2_Lyso_84 CG1_Lyso_103 1 1.629766e-03 4.086991e-06 ; 0.368592 1.624751e-01 3.168098e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 800 - CD2_Lyso_84 CG2_Lyso_103 1 2.654072e-03 6.657783e-06 ; 0.368612 2.645061e-01 2.303842e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 801 - CD2_Lyso_84 C_Lyso_107 1 0.000000e+00 7.506054e-06 ; 0.374068 -7.506054e-06 2.752750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 834 - CD2_Lyso_84 O_Lyso_107 1 0.000000e+00 2.594596e-06 ; 0.342378 -2.594596e-06 1.113250e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 835 - CD2_Lyso_84 N_Lyso_108 1 0.000000e+00 2.773880e-06 ; 0.344290 -2.773880e-06 1.248215e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 836 - CD2_Lyso_84 CA_Lyso_108 1 5.537335e-03 2.754993e-05 ; 0.413177 2.782410e-01 3.009153e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 837 - CD2_Lyso_84 CB_Lyso_108 1 2.144533e-03 5.470569e-06 ; 0.369644 2.101712e-01 8.009263e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 838 - CD2_Lyso_84 CG_Lyso_108 1 2.215474e-03 6.396172e-06 ; 0.377348 1.918462e-01 5.608385e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 839 - CD2_Lyso_84 OE1_Lyso_108 1 0.000000e+00 1.511957e-06 ; 0.327312 -1.511957e-06 2.717400e-04 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 656 841 - CD2_Lyso_84 OE2_Lyso_108 1 0.000000e+00 1.511957e-06 ; 0.327312 -1.511957e-06 2.717400e-04 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 656 842 - CD2_Lyso_84 C_Lyso_108 1 3.943784e-03 1.799280e-05 ; 0.407253 2.161064e-01 8.989091e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 843 - CD2_Lyso_84 O_Lyso_108 1 1.986997e-03 3.569925e-06 ; 0.348667 2.764874e-01 2.908269e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 844 - CD2_Lyso_84 N_Lyso_109 1 0.000000e+00 3.782394e-06 ; 0.353303 -3.782394e-06 1.097925e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 845 - CD2_Lyso_84 N_Lyso_111 1 0.000000e+00 4.431428e-06 ; 0.357996 -4.431428e-06 2.297000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 856 - CD2_Lyso_84 CA_Lyso_111 1 1.158732e-02 1.003680e-04 ; 0.453178 3.344341e-01 8.974208e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 857 - CD2_Lyso_84 CB_Lyso_111 1 4.670569e-03 1.609993e-05 ; 0.388665 3.387314e-01 9.756333e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 858 - CD2_Lyso_84 CG1_Lyso_111 1 2.148494e-03 3.438794e-06 ; 0.342015 3.355848e-01 9.177277e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 859 - CD2_Lyso_84 CG2_Lyso_111 1 2.661541e-03 6.633455e-06 ; 0.368215 2.669726e-01 2.417029e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 860 - CD2_Lyso_84 C_Lyso_111 1 4.258757e-03 1.367231e-05 ; 0.384084 3.316377e-01 8.499241e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 861 - CD2_Lyso_84 O_Lyso_111 1 3.609957e-03 1.142968e-05 ; 0.383197 2.850427e-01 3.434668e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 862 - CD2_Lyso_84 N_Lyso_112 1 2.525616e-03 4.786623e-06 ; 0.351785 3.331544e-01 8.753640e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 863 - CD2_Lyso_84 CA_Lyso_112 1 2.985742e-03 6.596477e-06 ; 0.360891 3.378566e-01 9.591771e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 864 - CD2_Lyso_84 CB_Lyso_112 1 3.623165e-03 9.831011e-06 ; 0.373467 3.338244e-01 8.868430e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 865 - CD2_Lyso_84 C_Lyso_112 1 7.464852e-03 6.069091e-05 ; 0.448419 2.295402e-01 1.167252e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 866 - CD2_Lyso_84 O_Lyso_112 1 0.000000e+00 1.601468e-06 ; 0.328884 -1.601468e-06 8.761875e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 867 - CD2_Lyso_84 CA_Lyso_114 1 0.000000e+00 3.495278e-05 ; 0.425230 -3.495278e-05 5.917750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 873 - CD2_Lyso_84 C_Lyso_114 1 0.000000e+00 5.157971e-06 ; 0.362554 -5.157971e-06 7.350600e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 881 - CD2_Lyso_84 O_Lyso_114 1 0.000000e+00 2.394426e-06 ; 0.340095 -2.394426e-06 2.683750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 882 - CD2_Lyso_84 N_Lyso_115 1 1.676306e-03 8.678475e-06 ; 0.415925 8.094750e-02 6.490765e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 883 - CD2_Lyso_84 CA_Lyso_115 1 1.571400e-03 4.163732e-06 ; 0.371991 1.482624e-01 2.403097e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 884 - CD2_Lyso_84 CB_Lyso_115 1 1.868616e-03 5.928385e-06 ; 0.383327 1.472460e-01 2.356072e-02 2.499600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 885 - CD2_Lyso_84 OG1_Lyso_115 1 5.482611e-04 5.749718e-07 ; 0.318745 1.306978e-01 1.707806e-02 2.501300e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 656 886 - CD2_Lyso_84 CG2_Lyso_115 1 1.079963e-03 1.969703e-06 ; 0.349541 1.480324e-01 2.392375e-02 2.501575e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 887 - CD2_Lyso_84 C_Lyso_115 1 2.810625e-03 1.846807e-05 ; 0.432783 1.069361e-01 1.075896e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 656 888 - CD2_Lyso_84 O_Lyso_115 1 1.208774e-03 4.299441e-06 ; 0.390701 8.496073e-02 7.017585e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 656 889 - CD2_Lyso_84 CA_Lyso_118 1 6.277779e-03 6.650950e-05 ; 0.468647 1.481386e-01 2.397323e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 905 - CD2_Lyso_84 CB_Lyso_118 1 4.361626e-03 1.642633e-05 ; 0.394441 2.895319e-01 3.747968e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 906 - CD2_Lyso_84 CG_Lyso_118 1 5.568263e-03 2.305043e-05 ; 0.400707 3.362795e-01 9.302093e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 907 - CD2_Lyso_84 CD1_Lyso_118 1 1.682185e-03 2.104782e-06 ; 0.328263 3.361093e-01 9.271355e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 908 - CD2_Lyso_84 CD2_Lyso_118 1 1.794515e-03 2.403956e-06 ; 0.332019 3.348941e-01 9.054841e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 656 909 - CD2_Lyso_84 N_Lyso_119 1 0.000000e+00 3.102906e-06 ; 0.347521 -3.102906e-06 5.647600e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 656 912 - CD2_Lyso_84 CA_Lyso_119 1 0.000000e+00 2.428995e-05 ; 0.412527 -2.428995e-05 1.153237e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 656 913 - CD2_Lyso_84 CB_Lyso_119 1 0.000000e+00 1.623553e-05 ; 0.398908 -1.623553e-05 8.980500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 914 - CD2_Lyso_84 CG_Lyso_119 1 0.000000e+00 1.285346e-05 ; 0.391218 -1.285346e-05 6.255775e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 915 - CD2_Lyso_84 CD_Lyso_119 1 0.000000e+00 3.209635e-05 ; 0.422219 -3.209635e-05 1.000000e-08 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 656 916 - C_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.993186e-01 9.997208e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 657 662 - C_Lyso_84 CD_Lyso_85 1 0.000000e+00 1.055143e-04 ; 0.466240 -1.055143e-04 1.982205e-02 3.917406e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 657 663 - C_Lyso_84 O_Lyso_85 1 0.000000e+00 2.921353e-06 ; 0.345779 -2.921353e-06 9.999982e-01 9.756619e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 657 667 - C_Lyso_84 N_Lyso_86 1 0.000000e+00 2.682516e-07 ; 0.283386 -2.682516e-07 9.999937e-01 9.493843e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 657 668 - C_Lyso_84 CA_Lyso_86 1 0.000000e+00 3.506993e-06 ; 0.351084 -3.506993e-06 1.000000e+00 6.752235e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 657 669 - C_Lyso_84 CB_Lyso_86 1 6.222103e-03 5.678598e-05 ; 0.457142 1.704407e-01 2.986250e-01 1.085803e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 657 670 - C_Lyso_84 CG_Lyso_86 1 2.065841e-03 1.196952e-05 ; 0.423802 8.913681e-02 9.318838e-01 1.646643e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 657 671 - C_Lyso_84 CD_Lyso_86 1 0.000000e+00 1.115626e-06 ; 0.319124 -1.115626e-06 9.999873e-01 9.875701e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 657 672 - C_Lyso_84 C_Lyso_86 1 7.193633e-03 3.858316e-05 ; 0.418384 3.353040e-01 9.127305e-01 9.400000e-07 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 657 673 - C_Lyso_84 N_Lyso_87 1 2.389170e-03 4.197364e-06 ; 0.347367 3.399833e-01 9.996759e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 657 675 - C_Lyso_84 CA_Lyso_87 1 6.396649e-03 3.008632e-05 ; 0.409326 3.399977e-01 9.999549e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 657 676 - C_Lyso_84 CB_Lyso_87 1 4.944379e-03 1.797595e-05 ; 0.392130 3.399942e-01 9.998881e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 657 677 - C_Lyso_84 CG1_Lyso_87 1 1.572811e-03 3.060199e-06 ; 0.353329 2.020893e-01 6.844496e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 657 678 - C_Lyso_84 CG2_Lyso_87 1 5.900673e-03 2.613854e-05 ; 0.405256 3.330135e-01 8.729693e-01 9.511750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 657 679 - C_Lyso_84 C_Lyso_87 1 7.899313e-03 4.967633e-05 ; 0.429629 3.140286e-01 6.034908e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 657 680 - C_Lyso_84 N_Lyso_88 1 3.314859e-03 8.082049e-06 ; 0.366868 3.398980e-01 9.980188e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 657 682 - C_Lyso_84 CA_Lyso_88 1 1.017676e-02 7.617121e-05 ; 0.442280 3.399137e-01 9.983227e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 657 683 - C_Lyso_84 CB_Lyso_88 1 4.724056e-03 1.641126e-05 ; 0.389169 3.399603e-01 9.992288e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 657 684 - C_Lyso_84 CG_Lyso_88 1 0.000000e+00 3.212629e-06 ; 0.348529 -3.212629e-06 2.819575e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 657 685 - C_Lyso_84 CD1_Lyso_88 1 0.000000e+00 4.064808e-06 ; 0.355429 -4.064808e-06 3.225250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 657 686 - C_Lyso_84 CD2_Lyso_88 1 0.000000e+00 4.064808e-06 ; 0.355429 -4.064808e-06 3.225250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 657 687 - C_Lyso_84 CG_Lyso_118 1 0.000000e+00 2.390650e-05 ; 0.411980 -2.390650e-05 5.505000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 657 907 - C_Lyso_84 CD1_Lyso_118 1 0.000000e+00 6.910440e-06 ; 0.371500 -6.910440e-06 6.333250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 657 908 - C_Lyso_84 CD2_Lyso_118 1 0.000000e+00 5.001388e-06 ; 0.361624 -5.001388e-06 9.150675e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 657 909 - O_Lyso_84 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 658 - O_Lyso_84 CB_Lyso_85 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999934e-01 9.999080e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 658 661 - O_Lyso_84 CG_Lyso_85 1 0.000000e+00 5.620830e-06 ; 0.365160 -5.620830e-06 5.467750e-04 6.426627e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 658 662 - O_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.273987e-06 ; 0.356919 -4.273987e-06 1.709500e-04 1.339921e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 658 663 - O_Lyso_84 C_Lyso_85 1 0.000000e+00 3.312604e-07 ; 0.288413 -3.312604e-07 9.999962e-01 9.788443e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 666 - O_Lyso_84 O_Lyso_85 1 0.000000e+00 1.664242e-06 ; 0.329940 -1.664242e-06 9.999994e-01 8.673568e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 658 667 - O_Lyso_84 N_Lyso_86 1 0.000000e+00 3.886847e-07 ; 0.292280 -3.886847e-07 1.000000e+00 5.884697e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 658 668 - O_Lyso_84 CA_Lyso_86 1 0.000000e+00 2.624253e-06 ; 0.342702 -2.624253e-06 9.999368e-01 4.175576e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 658 669 - O_Lyso_84 CB_Lyso_86 1 0.000000e+00 8.786171e-06 ; 0.379009 -8.786171e-06 2.000314e-02 5.122000e-02 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 658 670 - O_Lyso_84 CG_Lyso_86 1 0.000000e+00 6.032467e-06 ; 0.367317 -6.032467e-06 2.082033e-01 2.603169e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 658 671 - O_Lyso_84 CD_Lyso_86 1 0.000000e+00 1.072826e-05 ; 0.385370 -1.072826e-05 9.986982e-01 8.248522e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 658 672 - O_Lyso_84 C_Lyso_86 1 2.676506e-03 5.284773e-06 ; 0.354195 3.388832e-01 9.785167e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 673 - O_Lyso_84 O_Lyso_86 1 7.694310e-03 5.093929e-05 ; 0.433325 2.905537e-01 3.823185e-01 2.501900e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 658 674 - O_Lyso_84 N_Lyso_87 1 5.042062e-04 1.869297e-07 ; 0.268027 3.399994e-01 9.999880e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 658 675 - O_Lyso_84 CA_Lyso_87 1 1.312728e-03 1.267101e-06 ; 0.314369 3.399997e-01 9.999946e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 658 676 - O_Lyso_84 CB_Lyso_87 1 1.106295e-03 8.999182e-07 ; 0.305531 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 658 677 - O_Lyso_84 CG1_Lyso_87 1 9.565707e-04 7.605938e-07 ; 0.304373 3.007609e-01 4.662568e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 658 678 - O_Lyso_84 CG2_Lyso_87 1 1.742712e-03 2.264345e-06 ; 0.330334 3.353117e-01 9.128661e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 658 679 - O_Lyso_84 C_Lyso_87 1 1.696986e-03 2.117568e-06 ; 0.328115 3.399845e-01 9.996984e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 680 - O_Lyso_84 O_Lyso_87 1 8.369090e-03 5.503582e-05 ; 0.432840 3.181641e-01 6.540259e-01 2.498475e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 658 681 - O_Lyso_84 N_Lyso_88 1 3.743460e-04 1.030404e-07 ; 0.255048 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 658 682 - O_Lyso_84 CA_Lyso_88 1 2.086636e-03 3.201508e-06 ; 0.339613 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 658 683 - O_Lyso_84 CB_Lyso_88 1 1.027230e-03 7.758867e-07 ; 0.301779 3.399988e-01 9.999772e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 658 684 - O_Lyso_84 CG_Lyso_88 1 2.406125e-03 9.136755e-06 ; 0.394984 1.584107e-01 2.927346e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 685 - O_Lyso_84 CD1_Lyso_88 1 0.000000e+00 1.065477e-06 ; 0.317904 -1.065477e-06 1.997350e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 686 - O_Lyso_84 CD2_Lyso_88 1 0.000000e+00 1.065477e-06 ; 0.317904 -1.065477e-06 1.997350e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 687 - O_Lyso_84 C_Lyso_88 1 0.000000e+00 9.160134e-07 ; 0.313924 -9.160134e-07 6.598150e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 658 692 - O_Lyso_84 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 693 - O_Lyso_84 N_Lyso_89 1 0.000000e+00 8.094043e-07 ; 0.310704 -8.094043e-07 1.437500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 658 694 - O_Lyso_84 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 698 - O_Lyso_84 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 699 - O_Lyso_84 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 701 - O_Lyso_84 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 707 - O_Lyso_84 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 715 - O_Lyso_84 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 720 - O_Lyso_84 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 721 - O_Lyso_84 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 723 - O_Lyso_84 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 728 - O_Lyso_84 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 735 - O_Lyso_84 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 746 - O_Lyso_84 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 757 - O_Lyso_84 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 762 - O_Lyso_84 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 767 - O_Lyso_84 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 772 - O_Lyso_84 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 780 - O_Lyso_84 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 785 - O_Lyso_84 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 788 - O_Lyso_84 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 796 - O_Lyso_84 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 803 - O_Lyso_84 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 814 - O_Lyso_84 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 820 - O_Lyso_84 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 823 - O_Lyso_84 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 831 - O_Lyso_84 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 835 - O_Lyso_84 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 841 - O_Lyso_84 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 842 - O_Lyso_84 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 844 - O_Lyso_84 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 851 - O_Lyso_84 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 855 - O_Lyso_84 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 862 - O_Lyso_84 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 867 - O_Lyso_84 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 871 - O_Lyso_84 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 882 - O_Lyso_84 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 889 - O_Lyso_84 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 894 - O_Lyso_84 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 897 - O_Lyso_84 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 903 - O_Lyso_84 CD1_Lyso_118 1 0.000000e+00 3.171882e-06 ; 0.348158 -3.171882e-06 8.800000e-07 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 658 908 - O_Lyso_84 CD2_Lyso_118 1 0.000000e+00 2.015152e-06 ; 0.335242 -2.015152e-06 1.421750e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 658 909 - O_Lyso_84 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 911 - O_Lyso_84 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 922 - O_Lyso_84 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 930 - O_Lyso_84 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 938 - O_Lyso_84 OE1_Lyso_122 1 0.000000e+00 7.177569e-06 ; 0.372676 -7.177569e-06 1.350000e-07 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 658 944 - O_Lyso_84 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 947 - O_Lyso_84 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 953 - O_Lyso_84 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 956 - O_Lyso_84 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 965 - O_Lyso_84 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 976 - O_Lyso_84 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 990 - O_Lyso_84 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 995 - O_Lyso_84 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 996 - O_Lyso_84 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 998 - O_Lyso_84 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1004 - O_Lyso_84 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1005 - O_Lyso_84 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1007 - O_Lyso_84 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1012 - O_Lyso_84 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1017 - O_Lyso_84 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1024 - O_Lyso_84 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1029 - O_Lyso_84 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1032 - O_Lyso_84 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1040 - O_Lyso_84 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1045 - O_Lyso_84 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1054 - O_Lyso_84 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1060 - O_Lyso_84 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1071 - O_Lyso_84 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1085 - O_Lyso_84 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1097 - O_Lyso_84 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1102 - O_Lyso_84 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1105 - O_Lyso_84 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1111 - O_Lyso_84 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1114 - O_Lyso_84 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1121 - O_Lyso_84 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1128 - O_Lyso_84 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1133 - O_Lyso_84 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1136 - O_Lyso_84 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1147 - O_Lyso_84 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1152 - O_Lyso_84 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1161 - O_Lyso_84 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1172 - O_Lyso_84 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1179 - O_Lyso_84 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1187 - O_Lyso_84 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1194 - O_Lyso_84 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1201 - O_Lyso_84 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1206 - O_Lyso_84 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1217 - O_Lyso_84 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1224 - O_Lyso_84 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1228 - O_Lyso_84 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1235 - O_Lyso_84 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1249 - O_Lyso_84 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1254 - O_Lyso_84 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1255 - O_Lyso_84 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1257 - O_Lyso_84 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1262 - O_Lyso_84 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 658 1274 - O_Lyso_84 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1283 - O_Lyso_84 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 658 1284 - N_Lyso_85 CD_Lyso_85 1 0.000000e+00 4.178965e-05 ; 0.431608 -4.178965e-05 8.676381e-01 9.457300e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 659 663 - N_Lyso_85 CE_Lyso_85 1 0.000000e+00 4.556229e-05 ; 0.434728 -4.556229e-05 7.916190e-03 2.777071e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 659 664 - N_Lyso_85 CA_Lyso_86 1 0.000000e+00 3.393727e-06 ; 0.350125 -3.393727e-06 1.000000e+00 9.999880e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 659 669 - N_Lyso_85 CB_Lyso_86 1 4.903442e-03 3.620209e-05 ; 0.441271 1.660384e-01 1.249724e-01 4.950127e-03 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 659 670 - N_Lyso_85 CG_Lyso_86 1 1.816022e-03 8.058019e-06 ; 0.405370 1.023185e-01 9.982828e-01 1.365123e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 659 671 - N_Lyso_85 CD_Lyso_86 1 0.000000e+00 5.773197e-07 ; 0.302077 -5.773197e-07 9.999991e-01 1.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 659 672 - N_Lyso_85 C_Lyso_86 1 3.671845e-03 1.953101e-05 ; 0.417805 1.725774e-01 3.855782e-02 9.367500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 659 673 - N_Lyso_85 N_Lyso_87 1 4.220138e-03 1.485382e-05 ; 0.390019 2.997473e-01 4.571565e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 659 675 - N_Lyso_85 CA_Lyso_87 1 1.307382e-02 1.449045e-04 ; 0.472186 2.948921e-01 4.159711e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 659 676 - N_Lyso_85 CB_Lyso_87 1 1.174084e-02 1.303869e-04 ; 0.472341 2.643046e-01 2.294829e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 659 677 - N_Lyso_85 CG1_Lyso_87 1 2.437267e-03 1.593565e-05 ; 0.432425 9.319155e-02 8.235637e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 659 678 - N_Lyso_85 N_Lyso_88 1 1.804610e-03 7.199130e-06 ; 0.398244 1.130906e-01 1.212677e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 659 682 - N_Lyso_85 CA_Lyso_88 1 1.211874e-02 1.347878e-04 ; 0.472461 2.723983e-01 2.685978e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 659 683 - N_Lyso_85 CB_Lyso_88 1 7.165776e-03 3.865278e-05 ; 0.418780 3.321129e-01 8.578138e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 659 684 - N_Lyso_85 CG_Lyso_88 1 0.000000e+00 3.437830e-06 ; 0.350502 -3.437830e-06 2.850000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 659 685 - CA_Lyso_85 CE_Lyso_85 1 0.000000e+00 5.423352e-05 ; 0.441085 -5.423352e-05 9.999989e-01 9.999971e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 660 664 - CA_Lyso_85 NZ_Lyso_85 1 0.000000e+00 3.220298e-05 ; 0.422336 -3.220298e-05 4.356432e-01 6.045659e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 660 665 - CA_Lyso_85 CB_Lyso_86 1 0.000000e+00 3.844818e-05 ; 0.428621 -3.844818e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 660 670 - CA_Lyso_85 CG_Lyso_86 1 0.000000e+00 4.175143e-05 ; 0.431575 -4.175143e-05 9.999985e-01 9.999968e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 660 671 - CA_Lyso_85 C_Lyso_86 1 0.000000e+00 1.415594e-05 ; 0.394377 -1.415594e-05 1.000000e+00 9.999851e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 673 - CA_Lyso_85 O_Lyso_86 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 9.056362e-03 9.311515e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 660 674 - CA_Lyso_85 N_Lyso_87 1 0.000000e+00 2.636080e-06 ; 0.342831 -2.636080e-06 1.000000e+00 2.903836e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 660 675 - CA_Lyso_85 CA_Lyso_87 1 0.000000e+00 1.659329e-05 ; 0.399633 -1.659329e-05 9.999964e-01 3.145174e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 660 676 - CA_Lyso_85 CB_Lyso_87 1 1.104346e-02 2.470191e-04 ; 0.530808 1.234297e-01 9.866650e-01 8.949592e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 660 677 - CA_Lyso_85 CG1_Lyso_87 1 0.000000e+00 7.597432e-05 ; 0.453651 -7.597432e-05 3.196188e-02 5.849784e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 660 678 - CA_Lyso_85 CG2_Lyso_87 1 0.000000e+00 1.377736e-04 ; 0.476720 -1.377736e-04 3.068705e-02 7.111328e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 660 679 - CA_Lyso_85 C_Lyso_87 1 1.247370e-02 1.559492e-04 ; 0.481761 2.494295e-01 8.439122e-01 6.604805e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 680 - CA_Lyso_85 N_Lyso_88 1 6.096907e-03 2.733361e-05 ; 0.406067 3.399870e-01 9.997465e-01 4.279050e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 660 682 - CA_Lyso_85 CA_Lyso_88 1 1.123249e-02 9.325872e-05 ; 0.449989 3.382224e-01 9.999965e-01 1.392205e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 660 683 - CA_Lyso_85 CB_Lyso_88 1 4.075293e-03 1.282204e-05 ; 0.382795 3.238176e-01 1.000000e+00 1.842270e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 660 684 - CA_Lyso_85 CG_Lyso_88 1 1.425443e-02 1.599530e-04 ; 0.473159 3.175758e-01 6.465876e-01 2.523175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 685 - CA_Lyso_85 CD1_Lyso_88 1 1.160249e-02 1.340059e-04 ; 0.475440 2.511417e-01 1.776600e-01 6.490600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 686 - CA_Lyso_85 CD2_Lyso_88 1 1.160249e-02 1.340059e-04 ; 0.475440 2.511417e-01 1.776600e-01 6.490600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 687 - CA_Lyso_85 CE1_Lyso_88 1 0.000000e+00 1.963547e-05 ; 0.405278 -1.963547e-05 1.099575e-04 3.087215e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 688 - CA_Lyso_85 CE2_Lyso_88 1 0.000000e+00 1.963547e-05 ; 0.405278 -1.963547e-05 1.099575e-04 3.087215e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 689 - CA_Lyso_85 C_Lyso_88 1 1.668303e-02 2.268106e-04 ; 0.488538 3.067797e-01 5.241474e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 692 - CA_Lyso_85 N_Lyso_89 1 1.105914e-02 9.153305e-05 ; 0.449755 3.340451e-01 8.906573e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 660 694 - CA_Lyso_85 CA_Lyso_89 1 3.305235e-02 8.134201e-04 ; 0.539327 3.357606e-01 9.208694e-01 7.030500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 660 695 - CA_Lyso_85 CB_Lyso_89 1 2.140516e-02 3.439556e-04 ; 0.502339 3.330234e-01 8.731364e-01 2.501225e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 660 696 - CA_Lyso_85 CG_Lyso_89 1 9.259450e-03 7.351402e-05 ; 0.446647 2.915683e-01 3.899358e-01 2.499075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 660 697 - CA_Lyso_85 OD1_Lyso_89 1 5.829947e-03 3.371837e-05 ; 0.423676 2.520013e-01 1.806545e-01 3.322600e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 660 698 - CA_Lyso_85 OD2_Lyso_89 1 5.829947e-03 3.371837e-05 ; 0.423676 2.520013e-01 1.806545e-01 3.322600e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 660 699 - CB_Lyso_85 NZ_Lyso_85 1 0.000000e+00 4.077032e-05 ; 0.430720 -4.077032e-05 9.994700e-01 9.987272e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 661 665 - CB_Lyso_85 CA_Lyso_86 1 0.000000e+00 2.450287e-05 ; 0.412827 -2.450287e-05 9.999969e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 661 669 - CB_Lyso_85 CB_Lyso_86 1 0.000000e+00 1.045759e-05 ; 0.384550 -1.045759e-05 9.450769e-01 4.171287e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 661 670 - CB_Lyso_85 CG_Lyso_86 1 0.000000e+00 4.677472e-06 ; 0.359612 -4.677472e-06 9.999662e-01 8.643929e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 661 671 - CB_Lyso_85 CD_Lyso_86 1 0.000000e+00 3.634054e-06 ; 0.352127 -3.634054e-06 1.000000e+00 9.999797e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 661 672 - CB_Lyso_85 C_Lyso_86 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.256695e-03 8.748167e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 661 673 - CB_Lyso_85 CA_Lyso_88 1 1.748810e-02 4.000192e-04 ; 0.532790 1.911367e-01 9.670144e-02 2.351142e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 661 683 - CB_Lyso_85 CB_Lyso_88 1 1.347378e-02 1.624975e-04 ; 0.478879 2.793010e-01 5.147936e-01 2.253877e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 661 684 - CB_Lyso_85 CG_Lyso_88 1 0.000000e+00 7.743341e-06 ; 0.375040 -7.743341e-06 3.088825e-04 5.989700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 661 685 - CB_Lyso_85 N_Lyso_89 1 0.000000e+00 7.279850e-06 ; 0.373116 -7.279850e-06 2.060000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 661 694 - CB_Lyso_85 CA_Lyso_89 1 0.000000e+00 3.186644e-05 ; 0.421966 -3.186644e-05 1.330235e-03 2.499200e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 661 695 - CB_Lyso_85 CB_Lyso_89 1 9.675191e-03 1.503959e-04 ; 0.499570 1.556049e-01 2.771909e-02 5.299825e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 661 696 - CB_Lyso_85 CG_Lyso_89 1 8.128476e-03 6.486065e-05 ; 0.447022 2.546695e-01 1.968860e-01 1.391635e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 661 697 - CB_Lyso_85 OD1_Lyso_89 1 3.647562e-03 1.629361e-05 ; 0.405822 2.041399e-01 7.122930e-02 1.169947e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 661 698 - CB_Lyso_85 OD2_Lyso_89 1 3.647562e-03 1.629361e-05 ; 0.405822 2.041399e-01 7.122930e-02 1.169947e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 661 699 - CG_Lyso_85 O_Lyso_85 1 0.000000e+00 2.753908e-06 ; 0.344082 -2.753908e-06 9.999793e-01 9.795768e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 662 667 - CG_Lyso_85 N_Lyso_86 1 0.000000e+00 2.307920e-06 ; 0.339054 -2.307920e-06 9.999978e-01 9.925281e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 662 668 - CG_Lyso_85 CA_Lyso_86 1 0.000000e+00 1.611962e-05 ; 0.398669 -1.611962e-05 9.987160e-01 7.734223e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 662 669 - CG_Lyso_85 CB_Lyso_86 1 0.000000e+00 1.411205e-05 ; 0.394275 -1.411205e-05 5.111351e-01 1.481975e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 662 670 - CG_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.089706e-05 ; 0.385871 -1.089706e-05 8.359613e-01 2.667115e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 662 671 - CG_Lyso_85 CD_Lyso_86 1 0.000000e+00 6.038814e-06 ; 0.367349 -6.038814e-06 9.999929e-01 9.993137e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 662 672 - CG_Lyso_85 C_Lyso_86 1 0.000000e+00 6.455633e-06 ; 0.369398 -6.455633e-06 1.693715e-03 3.570375e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 673 - CG_Lyso_85 CA_Lyso_88 1 1.590840e-02 3.425854e-04 ; 0.527461 1.846818e-01 6.744262e-02 1.859055e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 662 683 - CG_Lyso_85 CB_Lyso_88 1 1.231950e-02 1.403846e-04 ; 0.474374 2.702757e-01 2.577369e-01 1.160717e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 662 684 - CG_Lyso_85 CD1_Lyso_88 1 2.804220e-03 2.104265e-05 ; 0.442468 9.342512e-02 1.770223e-02 2.877735e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 686 - CG_Lyso_85 CD2_Lyso_88 1 2.804220e-03 2.104265e-05 ; 0.442468 9.342512e-02 1.770223e-02 2.877735e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 687 - CG_Lyso_85 CE1_Lyso_88 1 0.000000e+00 4.166355e-06 ; 0.356161 -4.166355e-06 4.645900e-04 8.614540e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 688 - CG_Lyso_85 CE2_Lyso_88 1 0.000000e+00 4.166355e-06 ; 0.356161 -4.166355e-06 4.645900e-04 8.614540e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 689 - CG_Lyso_85 C_Lyso_88 1 0.000000e+00 9.207042e-06 ; 0.380490 -9.207042e-06 6.703000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 692 - CG_Lyso_85 N_Lyso_89 1 4.083402e-03 3.059049e-05 ; 0.442345 1.362693e-01 1.903222e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 662 694 - CG_Lyso_85 CA_Lyso_89 1 2.166978e-02 4.265992e-04 ; 0.519630 2.751877e-01 2.835692e-01 2.496200e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 662 695 - CG_Lyso_85 CB_Lyso_89 1 1.198125e-02 1.144821e-04 ; 0.460652 3.134773e-01 5.970567e-01 4.757700e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 662 696 - CG_Lyso_85 CG_Lyso_89 1 2.287402e-03 4.470266e-06 ; 0.353589 2.926116e-01 4.079301e-01 1.378715e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 662 697 - CG_Lyso_85 OD1_Lyso_89 1 9.434960e-04 7.803610e-07 ; 0.306379 2.851836e-01 3.444090e-01 9.136450e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 662 698 - CG_Lyso_85 OD2_Lyso_89 1 9.434960e-04 7.803610e-07 ; 0.306379 2.851836e-01 3.444090e-01 9.136450e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 662 699 - CD_Lyso_85 C_Lyso_85 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 9.999935e-01 9.945899e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 666 - CD_Lyso_85 O_Lyso_85 1 0.000000e+00 7.974135e-07 ; 0.310318 -7.974135e-07 6.160855e-01 2.745006e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 663 667 - CD_Lyso_85 N_Lyso_86 1 0.000000e+00 6.757694e-07 ; 0.306067 -6.757694e-07 7.756326e-01 2.420620e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 663 668 - CD_Lyso_85 CA_Lyso_86 1 0.000000e+00 4.076951e-06 ; 0.355518 -4.076951e-06 7.711890e-01 2.052245e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 663 669 - CD_Lyso_85 CB_Lyso_86 1 3.590763e-03 2.526772e-05 ; 0.437754 1.275696e-01 1.289069e-01 1.078817e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 663 670 - CD_Lyso_85 CG_Lyso_86 1 0.000000e+00 2.749740e-06 ; 0.344039 -2.749740e-06 2.032920e-01 6.435759e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 663 671 - CD_Lyso_85 CD_Lyso_86 1 0.000000e+00 1.209771e-05 ; 0.389247 -1.209771e-05 9.659975e-01 4.333530e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 663 672 - CD_Lyso_85 C_Lyso_86 1 0.000000e+00 4.289096e-05 ; 0.432544 -4.289096e-05 9.803987e-03 4.248512e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 673 - CD_Lyso_85 CA_Lyso_88 1 1.415110e-02 2.604405e-04 ; 0.513830 1.922260e-01 5.649957e-02 1.081617e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 663 683 - CD_Lyso_85 CB_Lyso_88 1 6.342862e-03 4.394939e-05 ; 0.436628 2.288535e-01 1.151770e-01 1.238587e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 663 684 - CD_Lyso_85 CG_Lyso_88 1 3.919395e-03 2.709287e-05 ; 0.436455 1.417500e-01 2.117262e-02 1.065972e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 685 - CD_Lyso_85 CD1_Lyso_88 1 1.532659e-03 6.221456e-06 ; 0.399400 9.439289e-02 2.897945e-02 4.623172e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 686 - CD_Lyso_85 CD2_Lyso_88 1 1.532659e-03 6.221456e-06 ; 0.399400 9.439289e-02 2.897945e-02 4.623172e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 687 - CD_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.847263e-06 ; 0.353804 -3.847263e-06 4.430082e-03 1.222528e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 688 - CD_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.847263e-06 ; 0.353804 -3.847263e-06 4.430082e-03 1.222528e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 689 - CD_Lyso_85 CZ_Lyso_88 1 0.000000e+00 7.396177e-06 ; 0.373609 -7.396177e-06 4.643000e-05 1.650458e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 690 - CD_Lyso_85 N_Lyso_89 1 4.089488e-03 2.886197e-05 ; 0.437968 1.448611e-01 2.249301e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 663 694 - CD_Lyso_85 CA_Lyso_89 1 1.809182e-02 3.192052e-04 ; 0.510228 2.563507e-01 1.965985e-01 7.440425e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 663 695 - CD_Lyso_85 CB_Lyso_89 1 7.203594e-03 5.176853e-05 ; 0.439291 2.505951e-01 3.033688e-01 2.321077e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 663 696 - CD_Lyso_85 CG_Lyso_89 1 2.419823e-03 6.145017e-06 ; 0.369366 2.382232e-01 4.028603e-01 3.920615e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 663 697 - CD_Lyso_85 OD1_Lyso_89 1 9.886455e-04 1.047603e-06 ; 0.319295 2.332515e-01 3.161100e-01 3.388632e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 663 698 - CD_Lyso_85 OD2_Lyso_89 1 9.886455e-04 1.047603e-06 ; 0.319295 2.332515e-01 3.161100e-01 3.388632e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 663 699 - CD_Lyso_85 NH1_Lyso_96 1 0.000000e+00 8.692018e-06 ; 0.378669 -8.692018e-06 1.625000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 663 754 - CD_Lyso_85 NH2_Lyso_96 1 0.000000e+00 8.692018e-06 ; 0.378669 -8.692018e-06 1.625000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 663 755 - CE_Lyso_85 C_Lyso_85 1 0.000000e+00 1.317508e-06 ; 0.323578 -1.317508e-06 7.386955e-01 3.360726e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 666 - CE_Lyso_85 O_Lyso_85 1 5.335041e-04 8.868391e-07 ; 0.344179 8.023625e-02 2.721894e-01 5.718397e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 664 667 - CE_Lyso_85 N_Lyso_86 1 6.821455e-04 1.448390e-06 ; 0.358510 8.031720e-02 1.394400e-01 2.924872e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 664 668 - CE_Lyso_85 CA_Lyso_86 1 2.925087e-03 2.469571e-05 ; 0.451246 8.661559e-02 2.805234e-01 5.205932e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 664 669 - CE_Lyso_85 CB_Lyso_86 1 3.171109e-03 2.448436e-05 ; 0.444576 1.026771e-01 2.857995e-02 3.881070e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 664 670 - CE_Lyso_85 CG_Lyso_86 1 1.718836e-03 9.968519e-06 ; 0.423870 7.409320e-02 6.304017e-02 1.492446e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 664 671 - CE_Lyso_85 CD_Lyso_86 1 0.000000e+00 1.184926e-05 ; 0.388574 -1.184926e-05 2.823624e-01 1.469268e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 664 672 - CE_Lyso_85 C_Lyso_86 1 0.000000e+00 3.562343e-06 ; 0.351543 -3.562343e-06 1.167027e-03 2.637247e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 673 - CE_Lyso_85 O_Lyso_86 1 0.000000e+00 4.640747e-06 ; 0.359376 -4.640747e-06 1.650000e-07 7.373207e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 664 674 - CE_Lyso_85 CA_Lyso_88 1 0.000000e+00 3.511684e-05 ; 0.425396 -3.511684e-05 1.746865e-03 3.470447e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 664 683 - CE_Lyso_85 CB_Lyso_88 1 0.000000e+00 2.026257e-04 ; 0.492294 -2.026257e-04 1.593610e-02 4.784990e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 664 684 - CE_Lyso_85 CG_Lyso_88 1 0.000000e+00 6.539862e-06 ; 0.369798 -6.539862e-06 2.330407e-03 2.889155e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 685 - CE_Lyso_85 CD1_Lyso_88 1 0.000000e+00 1.004025e-05 ; 0.383247 -1.004025e-05 1.156263e-02 6.120605e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 686 - CE_Lyso_85 CD2_Lyso_88 1 0.000000e+00 1.004025e-05 ; 0.383247 -1.004025e-05 1.156263e-02 6.120605e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 687 - CE_Lyso_85 CE1_Lyso_88 1 0.000000e+00 5.649223e-06 ; 0.365314 -5.649223e-06 3.362125e-03 1.469642e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 688 - CE_Lyso_85 CE2_Lyso_88 1 0.000000e+00 5.649223e-06 ; 0.365314 -5.649223e-06 3.362125e-03 1.469642e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 689 - CE_Lyso_85 CZ_Lyso_88 1 0.000000e+00 6.490733e-06 ; 0.369565 -6.490733e-06 9.516500e-05 1.755994e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 690 - CE_Lyso_85 C_Lyso_88 1 0.000000e+00 7.683154e-06 ; 0.374796 -7.683154e-06 3.289100e-04 7.500825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 692 - CE_Lyso_85 N_Lyso_89 1 1.895009e-03 1.162218e-05 ; 0.427838 7.724575e-02 6.039967e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 664 694 - CE_Lyso_85 CA_Lyso_89 1 1.232769e-02 1.722337e-04 ; 0.490764 2.205899e-01 1.440711e-01 1.975562e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 664 695 - CE_Lyso_85 CB_Lyso_89 1 4.545173e-03 2.138442e-05 ; 0.409347 2.415146e-01 3.707450e-01 3.384377e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 664 696 - CE_Lyso_85 CG_Lyso_89 1 1.917008e-03 4.022647e-06 ; 0.357806 2.283894e-01 4.673499e-01 5.506662e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 664 697 - CE_Lyso_85 OD1_Lyso_89 1 6.383731e-04 4.411595e-07 ; 0.297340 2.309370e-01 3.757392e-01 4.213262e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 664 698 - CE_Lyso_85 OD2_Lyso_89 1 6.383731e-04 4.411595e-07 ; 0.297340 2.309370e-01 3.757392e-01 4.213262e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 664 699 - CE_Lyso_85 NH1_Lyso_96 1 0.000000e+00 5.827135e-06 ; 0.366259 -5.827135e-06 2.809000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 664 754 - CE_Lyso_85 NH2_Lyso_96 1 0.000000e+00 5.827135e-06 ; 0.366259 -5.827135e-06 2.809000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 664 755 - NZ_Lyso_85 C_Lyso_85 1 0.000000e+00 1.649303e-06 ; 0.329692 -1.649303e-06 1.028833e-01 3.349852e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 666 - NZ_Lyso_85 O_Lyso_85 1 0.000000e+00 2.681673e-07 ; 0.283379 -2.681673e-07 4.521435e-02 1.605188e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 665 667 - NZ_Lyso_85 N_Lyso_86 1 0.000000e+00 1.275381e-06 ; 0.322703 -1.275381e-06 5.797287e-03 6.314082e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 665 668 - NZ_Lyso_85 CA_Lyso_86 1 3.422241e-03 3.167721e-05 ; 0.458219 9.243028e-02 1.176719e-01 1.950280e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 665 669 - NZ_Lyso_85 CB_Lyso_86 1 0.000000e+00 6.358516e-05 ; 0.446971 -6.358516e-05 1.103946e-02 2.958180e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 665 670 - NZ_Lyso_85 CG_Lyso_86 1 0.000000e+00 2.109888e-05 ; 0.407713 -2.109888e-05 1.741592e-02 6.029245e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 665 671 - NZ_Lyso_85 CD_Lyso_86 1 0.000000e+00 4.173810e-05 ; 0.431563 -4.173810e-05 2.846997e-02 3.953047e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 665 672 - NZ_Lyso_85 C_Lyso_86 1 0.000000e+00 2.908842e-06 ; 0.345655 -2.908842e-06 3.321000e-05 2.266152e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 673 - NZ_Lyso_85 CB_Lyso_88 1 0.000000e+00 1.002808e-05 ; 0.383208 -1.002808e-05 9.840250e-05 4.674497e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 665 684 - NZ_Lyso_85 CG_Lyso_88 1 0.000000e+00 4.311955e-06 ; 0.357182 -4.311955e-06 3.901000e-05 3.066260e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 685 - NZ_Lyso_85 CD1_Lyso_88 1 0.000000e+00 3.148265e-06 ; 0.347941 -3.148265e-06 1.269782e-03 5.161030e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 686 - NZ_Lyso_85 CD2_Lyso_88 1 0.000000e+00 3.148265e-06 ; 0.347941 -3.148265e-06 1.269782e-03 5.161030e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 687 - NZ_Lyso_85 CE1_Lyso_88 1 0.000000e+00 5.500949e-06 ; 0.364505 -5.500949e-06 4.227650e-04 8.651015e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 688 - NZ_Lyso_85 CE2_Lyso_88 1 0.000000e+00 5.500949e-06 ; 0.364505 -5.500949e-06 4.227650e-04 8.651015e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 689 - NZ_Lyso_85 CZ_Lyso_88 1 0.000000e+00 5.622263e-06 ; 0.365168 -5.622263e-06 1.900000e-07 1.065405e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 690 - NZ_Lyso_85 N_Lyso_89 1 0.000000e+00 1.775637e-06 ; 0.331726 -1.775637e-06 4.148200e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 665 694 - NZ_Lyso_85 CA_Lyso_89 1 9.437750e-03 1.059611e-04 ; 0.473202 2.101505e-01 1.198422e-01 2.013187e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 665 695 - NZ_Lyso_85 CB_Lyso_89 1 4.544628e-03 2.021831e-05 ; 0.405547 2.553829e-01 3.763762e-01 2.623662e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 665 696 - NZ_Lyso_85 CG_Lyso_89 1 5.833451e-04 3.737163e-07 ; 0.293609 2.276403e-01 3.679334e-01 4.398880e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 665 697 - NZ_Lyso_85 OD1_Lyso_89 1 1.357953e-04 1.963058e-08 ; 0.229091 2.348421e-01 3.280302e-01 3.409315e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 665 698 - NZ_Lyso_85 OD2_Lyso_89 1 1.357953e-04 1.963058e-08 ; 0.229091 2.348421e-01 3.280302e-01 3.409315e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 665 699 - NZ_Lyso_85 NH1_Lyso_96 1 0.000000e+00 2.759164e-06 ; 0.344137 -2.759164e-06 5.552500e-06 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 665 754 - NZ_Lyso_85 NH2_Lyso_96 1 0.000000e+00 2.759164e-06 ; 0.344137 -2.759164e-06 5.552500e-06 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 665 755 - C_Lyso_85 O_Lyso_86 1 0.000000e+00 1.189297e-05 ; 0.388694 -1.189297e-05 9.989320e-01 9.928547e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 666 674 - C_Lyso_85 N_Lyso_87 1 0.000000e+00 5.537102e-07 ; 0.301028 -5.537102e-07 9.999979e-01 9.949909e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 666 675 - C_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.893353e-06 ; 0.345502 -2.893353e-06 9.999927e-01 9.312911e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 666 676 - C_Lyso_85 CB_Lyso_87 1 0.000000e+00 1.363308e-05 ; 0.393142 -1.363308e-05 9.848370e-01 3.000106e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 666 677 - C_Lyso_85 CG1_Lyso_87 1 0.000000e+00 5.161666e-05 ; 0.439271 -5.161666e-05 1.190669e-02 1.427839e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 666 678 - C_Lyso_85 CG2_Lyso_87 1 0.000000e+00 3.315461e-06 ; 0.349445 -3.315461e-06 5.122140e-03 1.808322e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 666 679 - C_Lyso_85 C_Lyso_87 1 3.347342e-03 1.320281e-05 ; 0.397491 2.121650e-01 9.946018e-01 1.606612e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 680 - C_Lyso_85 N_Lyso_88 1 2.213501e-03 3.602726e-06 ; 0.342972 3.399915e-01 9.998343e-01 9.393500e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 666 682 - C_Lyso_85 CA_Lyso_88 1 5.845611e-03 2.619527e-05 ; 0.406037 3.261196e-01 9.999866e-01 1.761597e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 666 683 - C_Lyso_85 CB_Lyso_88 1 4.095233e-03 1.298496e-05 ; 0.383290 3.228915e-01 9.995563e-01 1.874915e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 666 684 - C_Lyso_85 CG_Lyso_88 1 0.000000e+00 2.848809e-06 ; 0.345055 -2.848809e-06 7.115225e-04 4.982500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 685 - C_Lyso_85 CD1_Lyso_88 1 0.000000e+00 2.673134e-06 ; 0.343230 -2.673134e-06 1.112505e-03 3.779200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 686 - C_Lyso_85 CD2_Lyso_88 1 0.000000e+00 2.673134e-06 ; 0.343230 -2.673134e-06 1.112505e-03 3.779200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 687 - C_Lyso_85 C_Lyso_88 1 7.772783e-03 4.793653e-05 ; 0.428235 3.150841e-01 6.160059e-01 3.422500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 692 - C_Lyso_85 N_Lyso_89 1 3.367229e-03 8.356026e-06 ; 0.367949 3.392232e-01 9.850090e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 666 694 - C_Lyso_85 CA_Lyso_89 1 1.073349e-02 8.493383e-05 ; 0.446399 3.391107e-01 9.828560e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 666 695 - C_Lyso_85 CB_Lyso_89 1 5.413799e-03 2.160249e-05 ; 0.398260 3.391880e-01 9.843341e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 666 696 - C_Lyso_85 CG_Lyso_89 1 2.693161e-03 6.160294e-06 ; 0.362986 2.943494e-01 4.116037e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 666 697 - C_Lyso_85 OD1_Lyso_89 1 1.881634e-03 3.363249e-06 ; 0.348367 2.631791e-01 2.245153e-01 3.464000e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 666 698 - C_Lyso_85 OD2_Lyso_89 1 1.881634e-03 3.363249e-06 ; 0.348367 2.631791e-01 2.245153e-01 3.464000e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 666 699 - O_Lyso_85 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 667 - O_Lyso_85 CB_Lyso_86 1 0.000000e+00 1.727849e-06 ; 0.330973 -1.727849e-06 1.000000e+00 9.998142e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 667 670 - O_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.646524e-06 ; 0.329646 -1.646524e-06 9.842526e-01 8.777666e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 667 671 - O_Lyso_85 C_Lyso_86 1 0.000000e+00 6.680654e-07 ; 0.305775 -6.680654e-07 9.999969e-01 1.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 673 - O_Lyso_85 O_Lyso_86 1 0.000000e+00 6.395389e-06 ; 0.369110 -6.395389e-06 1.000000e+00 9.993390e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 667 674 - O_Lyso_85 N_Lyso_87 1 0.000000e+00 7.125788e-07 ; 0.307423 -7.125788e-07 9.999798e-01 8.953954e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 667 675 - O_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.435755e-06 ; 0.340580 -2.435755e-06 9.996862e-01 7.801730e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 667 676 - O_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.949187e-05 ; 0.419252 -2.949187e-05 3.078089e-01 4.301519e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 667 677 - O_Lyso_85 CG1_Lyso_87 1 0.000000e+00 4.108694e-06 ; 0.355748 -4.108694e-06 4.469500e-05 2.342083e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 667 678 - O_Lyso_85 C_Lyso_87 1 1.257418e-03 1.833365e-06 ; 0.336740 2.156009e-01 9.864662e-01 1.490486e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 680 - O_Lyso_85 O_Lyso_87 1 3.162422e-03 1.439657e-05 ; 0.407105 1.736684e-01 8.748304e-01 2.987382e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 667 681 - O_Lyso_85 N_Lyso_88 1 5.826458e-04 2.644351e-07 ; 0.277216 3.209447e-01 9.992416e-01 1.946640e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 667 682 - O_Lyso_85 CA_Lyso_88 1 1.289876e-03 1.465276e-06 ; 0.323019 2.838680e-01 9.999976e-01 4.006155e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 667 683 - O_Lyso_85 CB_Lyso_88 1 1.053660e-03 9.927603e-07 ; 0.313105 2.795739e-01 9.995079e-01 4.352895e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 667 684 - O_Lyso_85 CG_Lyso_88 1 2.736620e-03 1.013344e-05 ; 0.393330 1.847618e-01 4.886631e-02 5.408425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 685 - O_Lyso_85 CD1_Lyso_88 1 1.724616e-03 5.356350e-06 ; 0.381970 1.388212e-01 2.385631e-02 1.604187e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 686 - O_Lyso_85 CD2_Lyso_88 1 1.724616e-03 5.356350e-06 ; 0.381970 1.388212e-01 2.385631e-02 1.604187e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 687 - O_Lyso_85 C_Lyso_88 1 1.775979e-03 2.321420e-06 ; 0.330663 3.396737e-01 9.936742e-01 3.781650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 692 - O_Lyso_85 O_Lyso_88 1 7.999535e-03 5.269335e-05 ; 0.432961 3.036083e-01 5.568846e-01 1.519800e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 667 693 - O_Lyso_85 N_Lyso_89 1 3.715492e-04 1.015141e-07 ; 0.254733 3.399744e-01 9.995032e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 667 694 - O_Lyso_85 CA_Lyso_89 1 1.998769e-03 2.938190e-06 ; 0.337199 3.399269e-01 9.985803e-01 1.703900e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 667 695 - O_Lyso_85 CB_Lyso_89 1 9.806950e-04 7.074486e-07 ; 0.299475 3.398702e-01 9.974784e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 667 696 - O_Lyso_85 CG_Lyso_89 1 5.771681e-04 2.775249e-07 ; 0.279898 3.000838e-01 4.601578e-01 2.491300e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 667 697 - O_Lyso_85 OD1_Lyso_89 1 8.143516e-04 5.565391e-07 ; 0.296789 2.978984e-01 4.410128e-01 8.116350e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 667 698 - O_Lyso_85 OD2_Lyso_89 1 8.143516e-04 5.565391e-07 ; 0.296789 2.978984e-01 4.410128e-01 8.116350e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 667 699 - O_Lyso_85 O_Lyso_89 1 0.000000e+00 3.818157e-06 ; 0.353580 -3.818157e-06 2.216325e-04 9.816750e-05 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 667 701 - O_Lyso_85 N_Lyso_90 1 0.000000e+00 7.781833e-07 ; 0.309687 -7.781833e-07 2.210000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 667 702 - O_Lyso_85 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 707 - O_Lyso_85 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 715 - O_Lyso_85 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 720 - O_Lyso_85 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 721 - O_Lyso_85 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 723 - O_Lyso_85 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 728 - O_Lyso_85 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 735 - O_Lyso_85 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 746 - O_Lyso_85 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 757 - O_Lyso_85 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 762 - O_Lyso_85 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 767 - O_Lyso_85 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 772 - O_Lyso_85 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 780 - O_Lyso_85 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 785 - O_Lyso_85 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 788 - O_Lyso_85 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 796 - O_Lyso_85 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 803 - O_Lyso_85 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 814 - O_Lyso_85 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 820 - O_Lyso_85 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 823 - O_Lyso_85 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 831 - O_Lyso_85 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 835 - O_Lyso_85 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 841 - O_Lyso_85 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 842 - O_Lyso_85 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 844 - O_Lyso_85 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 851 - O_Lyso_85 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 855 - O_Lyso_85 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 862 - O_Lyso_85 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 867 - O_Lyso_85 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 871 - O_Lyso_85 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 882 - O_Lyso_85 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 889 - O_Lyso_85 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 894 - O_Lyso_85 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 897 - O_Lyso_85 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 903 - O_Lyso_85 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 911 - O_Lyso_85 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 922 - O_Lyso_85 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 930 - O_Lyso_85 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 938 - O_Lyso_85 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 944 - O_Lyso_85 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 947 - O_Lyso_85 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 953 - O_Lyso_85 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 956 - O_Lyso_85 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 965 - O_Lyso_85 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 976 - O_Lyso_85 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 990 - O_Lyso_85 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 995 - O_Lyso_85 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 996 - O_Lyso_85 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 998 - O_Lyso_85 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1004 - O_Lyso_85 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1005 - O_Lyso_85 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1007 - O_Lyso_85 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1012 - O_Lyso_85 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1017 - O_Lyso_85 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1024 - O_Lyso_85 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1029 - O_Lyso_85 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1032 - O_Lyso_85 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1040 - O_Lyso_85 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1045 - O_Lyso_85 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1054 - O_Lyso_85 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1060 - O_Lyso_85 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1071 - O_Lyso_85 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1085 - O_Lyso_85 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1097 - O_Lyso_85 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1102 - O_Lyso_85 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1105 - O_Lyso_85 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1111 - O_Lyso_85 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1114 - O_Lyso_85 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1121 - O_Lyso_85 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1128 - O_Lyso_85 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1133 - O_Lyso_85 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1136 - O_Lyso_85 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1147 - O_Lyso_85 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1152 - O_Lyso_85 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1161 - O_Lyso_85 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1172 - O_Lyso_85 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1179 - O_Lyso_85 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1187 - O_Lyso_85 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1194 - O_Lyso_85 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1201 - O_Lyso_85 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1206 - O_Lyso_85 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1217 - O_Lyso_85 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1224 - O_Lyso_85 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1228 - O_Lyso_85 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1235 - O_Lyso_85 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1249 - O_Lyso_85 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1254 - O_Lyso_85 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1255 - O_Lyso_85 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1257 - O_Lyso_85 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1262 - O_Lyso_85 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 667 1274 - O_Lyso_85 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1283 - O_Lyso_85 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 667 1284 - N_Lyso_86 CA_Lyso_87 1 0.000000e+00 1.725922e-06 ; 0.330942 -1.725922e-06 1.000000e+00 9.998228e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 668 676 - N_Lyso_86 CB_Lyso_87 1 3.666287e-03 3.035264e-05 ; 0.449775 1.107125e-01 9.857221e-01 1.144947e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 668 677 - N_Lyso_86 CG1_Lyso_87 1 0.000000e+00 1.470309e-05 ; 0.395625 -1.470309e-05 6.982487e-03 2.424883e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 668 678 - N_Lyso_86 CG2_Lyso_87 1 0.000000e+00 4.241997e-06 ; 0.356695 -4.241997e-06 9.520873e-02 5.135190e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 668 679 - N_Lyso_86 C_Lyso_87 1 5.102136e-03 2.476866e-05 ; 0.411489 2.627492e-01 5.430533e-01 3.280345e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 668 680 - N_Lyso_86 N_Lyso_88 1 4.211389e-03 1.440188e-05 ; 0.388149 3.078731e-01 5.354110e-01 4.005000e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 668 682 - N_Lyso_86 CA_Lyso_88 1 1.295775e-02 1.423513e-04 ; 0.471489 2.948748e-01 4.158311e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 668 683 - N_Lyso_86 CB_Lyso_88 1 4.404758e-03 3.557029e-05 ; 0.447914 1.363630e-01 1.906695e-02 1.364975e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 668 684 - N_Lyso_86 CA_Lyso_89 1 1.031174e-02 1.185514e-04 ; 0.475075 2.242318e-01 1.052773e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 668 695 - N_Lyso_86 CB_Lyso_89 1 7.671636e-03 4.654317e-05 ; 0.427066 3.161259e-01 6.286119e-01 3.228275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 668 696 - N_Lyso_86 CG_Lyso_89 1 3.967955e-03 1.603014e-05 ; 0.399082 2.455479e-01 1.593492e-01 2.458725e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 668 697 - N_Lyso_86 OD1_Lyso_89 1 1.234516e-03 2.229401e-06 ; 0.348965 1.709013e-01 3.732139e-02 1.811400e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 668 698 - N_Lyso_86 OD2_Lyso_89 1 1.234516e-03 2.229401e-06 ; 0.348965 1.709013e-01 3.732139e-02 1.811400e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 668 699 - N_Lyso_86 OE1_Lyso_122 1 0.000000e+00 6.904027e-07 ; 0.306614 -6.904027e-07 7.405500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 668 944 - N_Lyso_86 NE2_Lyso_122 1 0.000000e+00 2.352573e-06 ; 0.339595 -2.352573e-06 3.303250e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 668 945 - CA_Lyso_86 CB_Lyso_87 1 0.000000e+00 9.552969e-05 ; 0.462393 -9.552969e-05 9.999899e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 669 677 - CA_Lyso_86 CG1_Lyso_87 1 0.000000e+00 1.332764e-04 ; 0.475404 -1.332764e-04 5.475641e-02 5.850325e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 669 678 - CA_Lyso_86 CG2_Lyso_87 1 0.000000e+00 4.815008e-05 ; 0.436733 -4.815008e-05 9.543825e-01 8.433024e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 669 679 - CA_Lyso_86 C_Lyso_87 1 0.000000e+00 8.393990e-06 ; 0.377570 -8.393990e-06 9.999986e-01 9.999978e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 680 - CA_Lyso_86 O_Lyso_87 1 0.000000e+00 1.928605e-05 ; 0.404672 -1.928605e-05 5.419944e-01 7.297442e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 669 681 - CA_Lyso_86 N_Lyso_88 1 0.000000e+00 5.608477e-06 ; 0.365093 -5.608477e-06 1.000000e+00 5.000657e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 669 682 - CA_Lyso_86 CA_Lyso_88 1 0.000000e+00 3.265381e-05 ; 0.422825 -3.265381e-05 9.999329e-01 4.844047e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 669 683 - CA_Lyso_86 CB_Lyso_88 1 6.681879e-03 1.421798e-04 ; 0.526409 7.850536e-02 6.641617e-01 1.443093e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 669 684 - CA_Lyso_86 C_Lyso_88 1 7.010286e-03 9.684375e-05 ; 0.489842 1.268644e-01 4.777014e-01 4.053065e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 692 - CA_Lyso_86 N_Lyso_89 1 5.663007e-03 2.983131e-05 ; 0.417129 2.687583e-01 9.925852e-01 5.334555e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 669 694 - CA_Lyso_86 CA_Lyso_89 1 7.612299e-03 7.255594e-05 ; 0.460461 1.996635e-01 9.992575e-01 2.058328e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 669 695 - CA_Lyso_86 CB_Lyso_89 1 2.754489e-03 8.814127e-06 ; 0.383875 2.152003e-01 9.993949e-01 1.521830e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 669 696 - CA_Lyso_86 CG_Lyso_89 1 4.346814e-03 2.041887e-05 ; 0.409239 2.313398e-01 7.979103e-01 8.877372e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 697 - CA_Lyso_86 OD1_Lyso_89 1 1.424183e-03 2.628892e-06 ; 0.350242 1.928851e-01 2.457409e-01 5.775087e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 669 698 - CA_Lyso_86 OD2_Lyso_89 1 1.424183e-03 2.628892e-06 ; 0.350242 1.928851e-01 2.457409e-01 5.775087e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 669 699 - CA_Lyso_86 C_Lyso_89 1 1.405931e-02 1.938838e-04 ; 0.489699 2.548747e-01 1.910357e-01 6.155500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 700 - CA_Lyso_86 O_Lyso_89 1 0.000000e+00 5.378667e-06 ; 0.363822 -5.378667e-06 2.636225e-04 1.853288e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 669 701 - CA_Lyso_86 N_Lyso_90 1 1.067666e-02 1.047590e-04 ; 0.462693 2.720318e-01 2.666902e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 669 702 - CA_Lyso_86 CA_Lyso_90 1 3.297449e-02 9.813023e-04 ; 0.556678 2.770088e-01 2.937904e-01 1.103677e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 669 703 - CA_Lyso_86 CB_Lyso_90 1 2.129277e-02 4.250889e-04 ; 0.520844 2.666395e-01 2.576431e-01 1.442920e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 669 704 - CA_Lyso_86 OG_Lyso_90 1 5.860953e-03 4.296982e-05 ; 0.440757 1.998541e-01 6.553366e-02 8.165675e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 669 705 - CA_Lyso_86 CZ_Lyso_119 1 0.000000e+00 2.104324e-05 ; 0.407624 -2.104324e-05 2.347750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 918 - CA_Lyso_86 NH1_Lyso_119 1 0.000000e+00 8.548509e-06 ; 0.378144 -8.548509e-06 5.750175e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 669 919 - CA_Lyso_86 NH2_Lyso_119 1 0.000000e+00 8.548509e-06 ; 0.378144 -8.548509e-06 5.750175e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 669 920 - CA_Lyso_86 CA_Lyso_122 1 1.769814e-02 5.491514e-04 ; 0.560567 1.425947e-01 2.152324e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 669 940 - CA_Lyso_86 CB_Lyso_122 1 1.928542e-02 3.609912e-04 ; 0.515282 2.575736e-01 2.013295e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 669 941 - CA_Lyso_86 CG_Lyso_122 1 1.468138e-02 1.636359e-04 ; 0.472627 3.293025e-01 8.121936e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 669 942 - CA_Lyso_86 CD_Lyso_122 1 6.586515e-03 3.246711e-05 ; 0.412539 3.340471e-01 8.906926e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 669 943 - CA_Lyso_86 OE1_Lyso_122 1 3.206802e-03 8.244318e-06 ; 0.370124 3.118384e-01 5.783286e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 669 944 - CA_Lyso_86 NE2_Lyso_122 1 4.355853e-03 1.413848e-05 ; 0.384788 3.354932e-01 9.160930e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 669 945 - CB_Lyso_86 CA_Lyso_87 1 0.000000e+00 2.689161e-05 ; 0.416040 -2.689161e-05 9.999966e-01 1.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 670 676 - CB_Lyso_86 CB_Lyso_87 1 0.000000e+00 2.022828e-05 ; 0.406284 -2.022828e-05 9.981668e-01 8.658076e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 670 677 - CB_Lyso_86 CG1_Lyso_87 1 0.000000e+00 4.918801e-05 ; 0.437510 -4.918801e-05 6.787267e-03 4.286152e-02 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 670 678 - CB_Lyso_86 CG2_Lyso_87 1 3.215336e-03 2.793474e-05 ; 0.453405 9.252265e-02 8.216687e-01 1.359380e-01 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 670 679 - CB_Lyso_86 C_Lyso_87 1 0.000000e+00 9.528387e-05 ; 0.462294 -9.528387e-05 2.162625e-02 7.668822e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 670 680 - CB_Lyso_86 CA_Lyso_89 1 0.000000e+00 2.612771e-04 ; 0.502835 -2.612771e-04 1.634740e-02 3.562371e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 670 695 - CB_Lyso_86 CB_Lyso_89 1 7.200842e-03 8.678404e-05 ; 0.478824 1.493711e-01 4.093068e-01 2.241849e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 670 696 - CB_Lyso_86 CG_Lyso_89 1 0.000000e+00 3.471494e-05 ; 0.424988 -3.471494e-05 1.899778e-02 2.013011e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 670 697 - CB_Lyso_86 OD1_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.388208e-02 1.073706e-02 0.005246 0.001345 1.434879e-06 0.472537 True md_ensemble 670 698 - CB_Lyso_86 OD2_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.388208e-02 1.073706e-02 0.005246 0.001345 1.434879e-06 0.472537 True md_ensemble 670 699 - CB_Lyso_86 CB_Lyso_90 1 0.000000e+00 1.990174e-05 ; 0.405734 -1.990174e-05 1.843625e-04 4.010927e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 670 704 - CB_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.955187e-06 ; 0.346111 -2.955187e-06 9.872475e-04 3.886577e-03 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 670 705 - CB_Lyso_86 CD_Lyso_119 1 0.000000e+00 2.031379e-05 ; 0.406427 -2.031379e-05 5.058000e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 670 916 - CB_Lyso_86 NE_Lyso_119 1 0.000000e+00 5.403897e-06 ; 0.363964 -5.403897e-06 1.586000e-05 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 670 917 - CB_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.087820e-06 ; 0.367597 -6.087820e-06 7.274725e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 670 918 - CB_Lyso_86 NH1_Lyso_119 1 8.754010e-04 2.503287e-06 ; 0.376748 7.653205e-02 5.956722e-03 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 670 919 - CB_Lyso_86 NH2_Lyso_119 1 8.754010e-04 2.503287e-06 ; 0.376748 7.653205e-02 5.956722e-03 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 670 920 - CB_Lyso_86 CB_Lyso_122 1 9.269448e-03 1.038601e-04 ; 0.473041 2.068231e-01 7.504440e-02 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 670 941 - CB_Lyso_86 CG_Lyso_122 1 9.335512e-03 6.744051e-05 ; 0.439674 3.230691e-01 7.194791e-01 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 670 942 - CB_Lyso_86 CD_Lyso_122 1 2.677495e-03 5.357409e-06 ; 0.354980 3.345358e-01 8.991973e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 670 943 - CB_Lyso_86 OE1_Lyso_122 1 1.113986e-03 9.690181e-07 ; 0.308965 3.201605e-01 6.799162e-01 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 670 944 - CB_Lyso_86 NE2_Lyso_122 1 1.279695e-03 1.214920e-06 ; 0.313502 3.369810e-01 9.429846e-01 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 670 945 - CG_Lyso_86 O_Lyso_86 1 0.000000e+00 3.545147e-05 ; 0.425732 -3.545147e-05 9.655367e-01 9.972364e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 671 674 - CG_Lyso_86 N_Lyso_87 1 0.000000e+00 5.266950e-07 ; 0.299776 -5.266950e-07 1.000000e+00 9.950216e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 671 675 - CG_Lyso_86 CA_Lyso_87 1 0.000000e+00 1.006495e-05 ; 0.383325 -1.006495e-05 9.979624e-01 6.623332e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 671 676 - CG_Lyso_86 CB_Lyso_87 1 7.888350e-03 9.777374e-05 ; 0.481067 1.591073e-01 5.339547e-01 2.420135e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 671 677 - CG_Lyso_86 CG1_Lyso_87 1 0.000000e+00 4.809011e-06 ; 0.360444 -4.809011e-06 4.157437e-03 6.592095e-03 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 671 678 - CG_Lyso_86 CG2_Lyso_87 1 4.421963e-03 2.721547e-05 ; 0.428088 1.796198e-01 5.050294e-01 1.536114e-02 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 671 679 - CG_Lyso_86 CB_Lyso_89 1 0.000000e+00 1.084411e-05 ; 0.385715 -1.084411e-05 5.425700e-04 1.109545e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 671 696 - CG_Lyso_86 CG_Lyso_89 1 0.000000e+00 6.272234e-06 ; 0.368512 -6.272234e-06 1.382375e-04 1.082828e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 671 697 - CG_Lyso_86 OD1_Lyso_89 1 0.000000e+00 1.661353e-06 ; 0.329892 -1.661353e-06 8.865075e-04 7.765770e-03 0.005246 0.001345 1.434879e-06 0.472537 True md_ensemble 671 698 - CG_Lyso_86 OD2_Lyso_89 1 0.000000e+00 1.661353e-06 ; 0.329892 -1.661353e-06 8.865075e-04 7.765770e-03 0.005246 0.001345 1.434879e-06 0.472537 True md_ensemble 671 699 - CG_Lyso_86 CD_Lyso_119 1 0.000000e+00 2.292174e-05 ; 0.410539 -2.292174e-05 1.420500e-05 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 671 916 - CG_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.070914e-06 ; 0.367512 -6.070914e-06 7.422175e-04 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 671 918 - CG_Lyso_86 NH1_Lyso_119 1 9.359392e-04 3.126597e-06 ; 0.386638 7.004277e-02 5.250555e-03 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 671 919 - CG_Lyso_86 NH2_Lyso_119 1 9.359392e-04 3.126597e-06 ; 0.386638 7.004277e-02 5.250555e-03 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 671 920 - CG_Lyso_86 CA_Lyso_122 1 0.000000e+00 5.132767e-05 ; 0.439065 -5.132767e-05 5.397500e-06 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 671 940 - CG_Lyso_86 CG_Lyso_122 1 9.567479e-03 1.098835e-04 ; 0.474995 2.082584e-01 7.716843e-02 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 671 942 - CG_Lyso_86 CD_Lyso_122 1 5.522237e-03 2.570104e-05 ; 0.408607 2.966329e-01 4.302928e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 671 943 - CG_Lyso_86 OE1_Lyso_122 1 1.502179e-03 1.960168e-06 ; 0.330569 2.877995e-01 3.623811e-01 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 671 944 - CG_Lyso_86 NE2_Lyso_122 1 4.336874e-03 1.467645e-05 ; 0.387472 3.203853e-01 6.828936e-01 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 671 945 - CD_Lyso_86 O_Lyso_86 1 0.000000e+00 3.545147e-05 ; 0.425732 -3.545147e-05 8.929431e-01 9.919159e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 672 674 - CD_Lyso_86 N_Lyso_87 1 0.000000e+00 6.063275e-07 ; 0.303314 -6.063275e-07 1.000000e+00 9.859724e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 672 675 - CD_Lyso_86 CA_Lyso_87 1 0.000000e+00 6.752842e-06 ; 0.370786 -6.752842e-06 9.999981e-01 5.184012e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 672 676 - CD_Lyso_86 CB_Lyso_87 1 1.049524e-02 1.556484e-04 ; 0.495669 1.769213e-01 9.112441e-01 2.920992e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 672 677 - CD_Lyso_86 CG1_Lyso_87 1 0.000000e+00 3.504760e-05 ; 0.425326 -3.504760e-05 1.530666e-02 7.206415e-03 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 672 678 - CD_Lyso_86 CG2_Lyso_87 1 6.706385e-03 6.402601e-05 ; 0.460587 1.756146e-01 5.414322e-01 1.780225e-02 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 672 679 - CD_Lyso_86 C_Lyso_87 1 0.000000e+00 6.328848e-06 ; 0.368788 -6.328848e-06 5.464750e-04 4.129400e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 672 680 - CD_Lyso_86 N_Lyso_88 1 0.000000e+00 3.996422e-06 ; 0.354927 -3.996422e-06 2.821050e-04 2.165250e-05 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 672 682 - CD_Lyso_86 CA_Lyso_88 1 0.000000e+00 4.233176e-05 ; 0.432071 -4.233176e-05 4.523250e-05 1.150687e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 672 683 - CD_Lyso_86 CG_Lyso_89 1 0.000000e+00 5.695647e-06 ; 0.365563 -5.695647e-06 2.476992e-03 2.875022e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 672 697 - CD_Lyso_86 NH1_Lyso_119 1 0.000000e+00 4.469251e-06 ; 0.358250 -4.469251e-06 1.072625e-04 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 672 919 - CD_Lyso_86 NH2_Lyso_119 1 0.000000e+00 4.469251e-06 ; 0.358250 -4.469251e-06 1.072625e-04 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 672 920 - CD_Lyso_86 CG_Lyso_122 1 0.000000e+00 1.707104e-05 ; 0.400579 -1.707104e-05 2.453375e-04 0.000000e+00 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 672 942 - CD_Lyso_86 OE1_Lyso_122 1 2.829408e-03 1.327257e-05 ; 0.409144 1.507913e-01 2.524227e-02 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 672 944 - CD_Lyso_86 NE2_Lyso_122 1 4.708393e-03 4.226551e-05 ; 0.455882 1.311292e-01 1.722190e-02 0.000000e+00 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 672 945 - C_Lyso_86 CG1_Lyso_87 1 0.000000e+00 7.575024e-05 ; 0.453540 -7.575024e-05 9.907895e-01 9.856296e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 673 678 - C_Lyso_86 CG2_Lyso_87 1 0.000000e+00 1.531029e-05 ; 0.396962 -1.531029e-05 9.997865e-01 9.967668e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 673 679 - C_Lyso_86 O_Lyso_87 1 0.000000e+00 2.326678e-06 ; 0.339282 -2.326678e-06 9.999611e-01 9.310322e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 673 681 - C_Lyso_86 N_Lyso_88 1 0.000000e+00 1.519487e-06 ; 0.327447 -1.519487e-06 1.000000e+00 9.852658e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 673 682 - C_Lyso_86 CA_Lyso_88 1 0.000000e+00 6.870671e-06 ; 0.371321 -6.870671e-06 9.999502e-01 8.692353e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 673 683 - C_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.554095e-05 ; 0.397457 -1.554095e-05 2.240070e-01 2.217165e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 673 684 - C_Lyso_86 C_Lyso_88 1 3.042378e-03 1.675802e-05 ; 0.420244 1.380841e-01 6.998652e-01 4.774093e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 673 692 - C_Lyso_86 N_Lyso_89 1 2.225739e-03 4.747907e-06 ; 0.358788 2.608472e-01 9.860485e-01 6.180702e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 673 694 - C_Lyso_86 CA_Lyso_89 1 5.098123e-03 2.678620e-05 ; 0.416950 2.425770e-01 9.970230e-01 8.915330e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 673 695 - C_Lyso_86 CB_Lyso_89 1 2.961154e-03 8.501139e-06 ; 0.376995 2.578605e-01 9.932227e-01 6.597947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 673 696 - C_Lyso_86 CG_Lyso_89 1 4.587212e-03 2.243986e-05 ; 0.412014 2.344323e-01 1.925502e-01 2.017242e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 673 697 - C_Lyso_86 OD1_Lyso_89 1 3.459903e-04 4.253517e-07 ; 0.327301 7.035898e-02 1.263263e-02 3.215960e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 673 698 - C_Lyso_86 OD2_Lyso_89 1 3.459903e-04 4.253517e-07 ; 0.327301 7.035898e-02 1.263263e-02 3.215960e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 673 699 - C_Lyso_86 C_Lyso_89 1 6.303154e-03 3.795822e-05 ; 0.426538 2.616676e-01 2.180125e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 673 700 - C_Lyso_86 O_Lyso_89 1 0.000000e+00 1.061366e-06 ; 0.317801 -1.061366e-06 2.064100e-04 1.735025e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 673 701 - C_Lyso_86 N_Lyso_90 1 4.019201e-03 1.281782e-05 ; 0.383659 3.150688e-01 6.158222e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 673 702 - C_Lyso_86 CA_Lyso_90 1 1.308456e-02 1.373225e-04 ; 0.467912 3.116852e-01 5.766083e-01 2.445250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 673 703 - C_Lyso_86 CB_Lyso_90 1 7.512081e-03 4.484647e-05 ; 0.425920 3.145808e-01 6.100066e-01 2.528075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 673 704 - C_Lyso_86 OG_Lyso_90 1 2.468470e-03 5.640190e-06 ; 0.362920 2.700859e-01 2.567876e-01 2.146550e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 673 705 - C_Lyso_86 NH1_Lyso_119 1 0.000000e+00 2.164761e-06 ; 0.337249 -2.164761e-06 7.561250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 673 919 - C_Lyso_86 NH2_Lyso_119 1 0.000000e+00 2.164761e-06 ; 0.337249 -2.164761e-06 7.561250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 673 920 - C_Lyso_86 CA_Lyso_122 1 1.202421e-02 1.417903e-04 ; 0.477088 2.549215e-01 1.912097e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 673 940 - C_Lyso_86 CB_Lyso_122 1 6.781952e-03 3.745718e-05 ; 0.420433 3.069831e-01 5.262249e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 673 941 - C_Lyso_86 CG_Lyso_122 1 3.628293e-03 9.861848e-06 ; 0.373573 3.337233e-01 8.851015e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 673 942 - C_Lyso_86 CD_Lyso_122 1 1.972835e-03 2.900204e-06 ; 0.337202 3.355004e-01 9.162219e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 673 943 - C_Lyso_86 OE1_Lyso_122 1 8.113716e-04 5.263449e-07 ; 0.294222 3.126865e-01 5.879458e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 673 944 - C_Lyso_86 NE2_Lyso_122 1 1.420817e-03 1.515277e-06 ; 0.319638 3.330613e-01 8.737805e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 673 945 - O_Lyso_86 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 674 - O_Lyso_86 CB_Lyso_87 1 0.000000e+00 2.321613e-05 ; 0.410975 -2.321613e-05 9.999977e-01 9.999787e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 677 - O_Lyso_86 CG1_Lyso_87 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.432647e-03 3.189816e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 674 678 - O_Lyso_86 CG2_Lyso_87 1 0.000000e+00 1.125387e-05 ; 0.386909 -1.125387e-05 4.083881e-01 3.888595e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 674 679 - O_Lyso_86 C_Lyso_87 1 0.000000e+00 5.280276e-07 ; 0.299839 -5.280276e-07 9.999933e-01 9.963468e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 680 - O_Lyso_86 O_Lyso_87 1 0.000000e+00 1.031316e-06 ; 0.317041 -1.031316e-06 9.999944e-01 9.457049e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 681 - O_Lyso_86 N_Lyso_88 1 0.000000e+00 2.970939e-06 ; 0.346264 -2.970939e-06 9.663463e-01 7.816967e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 674 682 - O_Lyso_86 CA_Lyso_88 1 0.000000e+00 8.965014e-06 ; 0.379646 -8.965014e-06 8.621795e-01 5.923373e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 683 - O_Lyso_86 CB_Lyso_88 1 0.000000e+00 2.846388e-06 ; 0.345031 -2.846388e-06 3.488600e-04 2.187445e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 674 684 - O_Lyso_86 C_Lyso_88 1 1.379835e-03 3.860218e-06 ; 0.375374 1.233055e-01 3.337863e-01 3.034945e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 692 - O_Lyso_86 O_Lyso_88 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.506530e-02 1.217635e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 693 - O_Lyso_86 N_Lyso_89 1 7.665012e-04 6.216164e-07 ; 0.305376 2.362888e-01 8.578035e-01 8.668090e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 674 694 - O_Lyso_86 CA_Lyso_89 1 1.690764e-03 3.194514e-06 ; 0.351604 2.237181e-01 9.813091e-01 1.266198e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 695 - O_Lyso_86 CB_Lyso_89 1 1.010870e-03 1.047101e-06 ; 0.318089 2.439733e-01 9.760909e-01 8.494347e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 674 696 - O_Lyso_86 CG_Lyso_89 1 1.139499e-03 2.040034e-06 ; 0.348461 1.591221e-01 1.345866e-01 6.098345e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 697 - O_Lyso_86 OD1_Lyso_89 1 7.119532e-04 1.143733e-06 ; 0.342225 1.107945e-01 1.935413e-01 2.244459e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 674 698 - O_Lyso_86 OD2_Lyso_89 1 7.119532e-04 1.143733e-06 ; 0.342225 1.107945e-01 1.935413e-01 2.244459e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 674 699 - O_Lyso_86 C_Lyso_89 1 2.224062e-03 3.883129e-06 ; 0.347008 3.184580e-01 6.577744e-01 5.301300e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 700 - O_Lyso_86 O_Lyso_89 1 2.049180e-03 7.081922e-06 ; 0.388832 1.482344e-01 1.212955e-01 6.792062e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 701 - O_Lyso_86 N_Lyso_90 1 6.225443e-04 2.891775e-07 ; 0.278291 3.350550e-01 9.083202e-01 4.199275e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 674 702 - O_Lyso_86 CA_Lyso_90 1 3.232369e-03 7.810571e-06 ; 0.366320 3.344252e-01 8.972649e-01 4.967150e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 703 - O_Lyso_86 CB_Lyso_90 1 1.348712e-03 1.357475e-06 ; 0.316569 3.350013e-01 9.073734e-01 3.469450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 674 704 - O_Lyso_86 OG_Lyso_90 1 3.634897e-04 1.016883e-07 ; 0.255739 3.248278e-01 7.445102e-01 2.399100e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 674 705 - O_Lyso_86 C_Lyso_90 1 0.000000e+00 1.203905e-06 ; 0.321156 -1.203905e-06 6.604000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 706 - O_Lyso_86 O_Lyso_90 1 0.000000e+00 5.806202e-06 ; 0.366149 -5.806202e-06 2.772500e-06 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 707 - O_Lyso_86 CG_Lyso_91 1 0.000000e+00 7.846436e-06 ; 0.375453 -7.846436e-06 3.765000e-06 2.497400e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 711 - O_Lyso_86 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 715 - O_Lyso_86 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 720 - O_Lyso_86 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 721 - O_Lyso_86 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 723 - O_Lyso_86 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 728 - O_Lyso_86 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 735 - O_Lyso_86 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 746 - O_Lyso_86 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 757 - O_Lyso_86 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 762 - O_Lyso_86 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 767 - O_Lyso_86 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 772 - O_Lyso_86 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 780 - O_Lyso_86 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 785 - O_Lyso_86 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 788 - O_Lyso_86 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 796 - O_Lyso_86 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 803 - O_Lyso_86 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 814 - O_Lyso_86 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 820 - O_Lyso_86 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 823 - O_Lyso_86 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 831 - O_Lyso_86 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 835 - O_Lyso_86 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 841 - O_Lyso_86 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 842 - O_Lyso_86 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 844 - O_Lyso_86 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 851 - O_Lyso_86 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 855 - O_Lyso_86 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 862 - O_Lyso_86 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 867 - O_Lyso_86 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 871 - O_Lyso_86 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 882 - O_Lyso_86 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 889 - O_Lyso_86 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 894 - O_Lyso_86 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 897 - O_Lyso_86 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 903 - O_Lyso_86 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 911 - O_Lyso_86 NH1_Lyso_119 1 0.000000e+00 7.749080e-07 ; 0.309579 -7.749080e-07 2.312000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 674 919 - O_Lyso_86 NH2_Lyso_119 1 0.000000e+00 7.749080e-07 ; 0.309579 -7.749080e-07 2.312000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 674 920 - O_Lyso_86 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 922 - O_Lyso_86 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 930 - O_Lyso_86 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 938 - O_Lyso_86 CA_Lyso_122 1 5.598916e-03 2.960006e-05 ; 0.417380 2.647618e-01 2.315323e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 674 940 - O_Lyso_86 CB_Lyso_122 1 2.221849e-03 4.207205e-06 ; 0.351733 2.933429e-01 4.036263e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 674 941 - O_Lyso_86 CG_Lyso_122 1 1.323795e-03 1.323199e-06 ; 0.316204 3.310981e-01 8.410520e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 674 942 - O_Lyso_86 CD_Lyso_122 1 9.831379e-04 7.328633e-07 ; 0.301117 3.297205e-01 8.188215e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 943 - O_Lyso_86 OE1_Lyso_122 1 9.869757e-04 7.488153e-07 ; 0.302003 3.252207e-01 7.502198e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 944 - O_Lyso_86 NE2_Lyso_122 1 4.832865e-04 1.786243e-07 ; 0.267890 3.268954e-01 7.750522e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 674 945 - O_Lyso_86 C_Lyso_122 1 0.000000e+00 1.631980e-06 ; 0.329402 -1.631980e-06 2.155000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 674 946 - O_Lyso_86 O_Lyso_122 1 2.307949e-03 1.423276e-05 ; 0.428230 9.356283e-02 8.295310e-03 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 674 947 - O_Lyso_86 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 953 - O_Lyso_86 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 956 - O_Lyso_86 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 965 - O_Lyso_86 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 976 - O_Lyso_86 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 990 - O_Lyso_86 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 995 - O_Lyso_86 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 996 - O_Lyso_86 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 998 - O_Lyso_86 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1004 - O_Lyso_86 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1005 - O_Lyso_86 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1007 - O_Lyso_86 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1012 - O_Lyso_86 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1017 - O_Lyso_86 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1024 - O_Lyso_86 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1029 - O_Lyso_86 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1032 - O_Lyso_86 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1040 - O_Lyso_86 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1045 - O_Lyso_86 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1054 - O_Lyso_86 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1060 - O_Lyso_86 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1071 - O_Lyso_86 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1085 - O_Lyso_86 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1097 - O_Lyso_86 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1102 - O_Lyso_86 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1105 - O_Lyso_86 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1111 - O_Lyso_86 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1114 - O_Lyso_86 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1121 - O_Lyso_86 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1128 - O_Lyso_86 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1133 - O_Lyso_86 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1136 - O_Lyso_86 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1147 - O_Lyso_86 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1152 - O_Lyso_86 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1161 - O_Lyso_86 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1172 - O_Lyso_86 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1179 - O_Lyso_86 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1187 - O_Lyso_86 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1194 - O_Lyso_86 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1201 - O_Lyso_86 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1206 - O_Lyso_86 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1217 - O_Lyso_86 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1224 - O_Lyso_86 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1228 - O_Lyso_86 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1235 - O_Lyso_86 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1249 - O_Lyso_86 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1254 - O_Lyso_86 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1255 - O_Lyso_86 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1257 - O_Lyso_86 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1262 - O_Lyso_86 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 674 1274 - O_Lyso_86 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1283 - O_Lyso_86 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 674 1284 - N_Lyso_87 CA_Lyso_88 1 0.000000e+00 4.410067e-06 ; 0.357852 -4.410067e-06 9.999913e-01 9.999332e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 675 683 - N_Lyso_87 CB_Lyso_88 1 0.000000e+00 5.343452e-06 ; 0.363623 -5.343452e-06 6.480737e-01 2.229322e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 684 - N_Lyso_87 C_Lyso_88 1 1.627688e-03 8.238162e-06 ; 0.414359 8.039922e-02 2.247077e-01 4.705922e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 675 692 - N_Lyso_87 N_Lyso_89 1 3.495221e-03 1.153128e-05 ; 0.385834 2.648572e-01 5.247367e-01 3.042402e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 675 694 - N_Lyso_87 CA_Lyso_89 1 1.203433e-02 1.254788e-04 ; 0.467403 2.885451e-01 5.006393e-01 1.831282e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 675 695 - N_Lyso_87 CB_Lyso_89 1 7.268262e-03 5.260363e-05 ; 0.439809 2.510646e-01 1.773938e-01 9.150300e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 696 - N_Lyso_87 CG_Lyso_89 1 0.000000e+00 2.221952e-06 ; 0.337983 -2.221952e-06 5.884500e-05 4.928125e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 675 697 - N_Lyso_87 OD1_Lyso_89 1 0.000000e+00 5.662443e-07 ; 0.301590 -5.662443e-07 6.532500e-05 8.429025e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 675 698 - N_Lyso_87 OD2_Lyso_89 1 0.000000e+00 5.662443e-07 ; 0.301590 -5.662443e-07 6.532500e-05 8.429025e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 675 699 - N_Lyso_87 C_Lyso_89 1 0.000000e+00 2.919077e-06 ; 0.345757 -2.919077e-06 2.770000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 675 700 - N_Lyso_87 CA_Lyso_90 1 5.570078e-03 6.488686e-05 ; 0.476119 1.195379e-01 1.374653e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 675 703 - N_Lyso_87 CB_Lyso_90 1 6.199041e-03 4.487993e-05 ; 0.439833 2.140606e-01 8.638521e-02 3.511925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 704 - N_Lyso_87 OG_Lyso_90 1 1.845092e-03 5.048857e-06 ; 0.373992 1.685711e-01 3.566804e-02 2.415475e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 675 705 - N_Lyso_87 CG_Lyso_91 1 0.000000e+00 1.116300e-05 ; 0.386647 -1.116300e-05 5.870250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 675 711 - N_Lyso_87 CD_Lyso_119 1 0.000000e+00 7.788651e-06 ; 0.375222 -7.788651e-06 8.250000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 916 - N_Lyso_87 NH1_Lyso_119 1 0.000000e+00 1.191844e-06 ; 0.320887 -1.191844e-06 1.231075e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 675 919 - N_Lyso_87 NH2_Lyso_119 1 0.000000e+00 1.191844e-06 ; 0.320887 -1.191844e-06 1.231075e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 675 920 - N_Lyso_87 CA_Lyso_122 1 9.477393e-03 9.038221e-05 ; 0.460503 2.484476e-01 1.685924e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 675 940 - N_Lyso_87 CB_Lyso_122 1 5.519228e-03 2.480604e-05 ; 0.406237 3.070006e-01 5.264045e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 941 - N_Lyso_87 CG_Lyso_122 1 3.804392e-03 1.100774e-05 ; 0.377487 3.287095e-01 8.028818e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 675 942 - N_Lyso_87 CD_Lyso_122 1 2.404860e-03 4.415796e-06 ; 0.349934 3.274240e-01 7.830602e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 675 943 - N_Lyso_87 OE1_Lyso_122 1 6.941609e-04 3.911285e-07 ; 0.287393 3.079931e-01 5.366618e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 675 944 - N_Lyso_87 NE2_Lyso_122 1 1.832116e-03 2.754318e-06 ; 0.338462 3.046714e-01 5.030944e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 675 945 - CA_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.682038e-05 ; 0.435715 -4.682038e-05 9.999886e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 684 - CA_Lyso_87 CG_Lyso_88 1 0.000000e+00 2.258822e-05 ; 0.410037 -2.258822e-05 1.899000e-05 6.127740e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 685 - CA_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.984015e-05 ; 0.405629 -1.984015e-05 9.031000e-05 3.660695e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 686 - CA_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.984015e-05 ; 0.405629 -1.984015e-05 9.031000e-05 3.660695e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 687 - CA_Lyso_87 C_Lyso_88 1 0.000000e+00 9.901767e-06 ; 0.382804 -9.901767e-06 1.000000e+00 9.999941e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 692 - CA_Lyso_87 O_Lyso_88 1 0.000000e+00 5.794639e-05 ; 0.443526 -5.794639e-05 6.206417e-02 6.948004e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 676 693 - CA_Lyso_87 N_Lyso_89 1 0.000000e+00 3.502880e-06 ; 0.351050 -3.502880e-06 9.999966e-01 4.399218e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 694 - CA_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.165833e-05 ; 0.408604 -2.165833e-05 1.000000e+00 4.125632e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 695 - CA_Lyso_87 CB_Lyso_89 1 8.800820e-03 1.522274e-04 ; 0.508544 1.272019e-01 8.825057e-01 7.438663e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 696 - CA_Lyso_87 CG_Lyso_89 1 0.000000e+00 1.048207e-05 ; 0.384625 -1.048207e-05 2.925175e-04 3.254662e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 697 - CA_Lyso_87 OD1_Lyso_89 1 0.000000e+00 4.497277e-06 ; 0.358437 -4.497277e-06 7.500250e-05 2.199691e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 676 698 - CA_Lyso_87 OD2_Lyso_89 1 0.000000e+00 4.497277e-06 ; 0.358437 -4.497277e-06 7.500250e-05 2.199691e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 676 699 - CA_Lyso_87 C_Lyso_89 1 1.024110e-02 1.435854e-04 ; 0.491052 1.826092e-01 4.612509e-01 1.323727e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 700 - CA_Lyso_87 N_Lyso_90 1 7.178666e-03 3.992884e-05 ; 0.420927 3.226567e-01 9.843107e-01 1.854765e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 702 - CA_Lyso_87 CA_Lyso_90 1 1.216999e-02 1.496739e-04 ; 0.480444 2.473855e-01 9.935400e-01 8.091132e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 703 - CA_Lyso_87 CB_Lyso_90 1 5.865850e-03 3.662312e-05 ; 0.429112 2.348803e-01 9.674155e-01 1.004716e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 704 - CA_Lyso_87 OG_Lyso_90 1 1.721757e-03 2.917714e-06 ; 0.345286 2.540042e-01 7.801020e-01 5.585732e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 676 705 - CA_Lyso_87 C_Lyso_90 1 1.196671e-02 1.724086e-04 ; 0.493284 2.076493e-01 7.625980e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 706 - CA_Lyso_87 O_Lyso_90 1 0.000000e+00 6.593312e-06 ; 0.370048 -6.593312e-06 2.767250e-05 6.707825e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 676 707 - CA_Lyso_87 N_Lyso_91 1 9.693950e-03 1.012567e-04 ; 0.467542 2.320159e-01 1.224819e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 708 - CA_Lyso_87 CA_Lyso_91 1 3.364700e-02 1.041250e-03 ; 0.560318 2.718177e-01 2.655820e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 709 - CA_Lyso_87 CB_Lyso_91 1 2.247861e-02 4.492745e-04 ; 0.520943 2.811688e-01 3.185436e-01 2.736150e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 710 - CA_Lyso_87 CG_Lyso_91 1 1.537597e-02 1.740582e-04 ; 0.473851 3.395711e-01 9.916937e-01 1.120665e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 711 - CA_Lyso_87 CD1_Lyso_91 1 1.536091e-02 1.777900e-04 ; 0.475607 3.317924e-01 8.524855e-01 7.558575e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 676 712 - CA_Lyso_87 CD2_Lyso_91 1 1.797512e-02 2.898824e-04 ; 0.502641 2.786518e-01 3.033284e-01 1.165235e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 676 713 - CA_Lyso_87 CA_Lyso_118 1 3.634149e-02 1.157834e-03 ; 0.563042 2.851669e-01 3.442971e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 905 - CA_Lyso_87 CB_Lyso_118 1 1.563678e-02 3.574681e-04 ; 0.532740 1.710005e-01 3.739345e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 906 - CA_Lyso_87 CG_Lyso_118 1 2.309893e-02 7.114304e-04 ; 0.559874 1.874958e-01 5.153454e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 907 - CA_Lyso_87 CD2_Lyso_118 1 2.000830e-02 3.588166e-04 ; 0.511616 2.789254e-01 3.049465e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 676 909 - CA_Lyso_87 C_Lyso_118 1 7.703746e-03 1.146221e-04 ; 0.495938 1.294421e-01 1.666611e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 910 - CA_Lyso_87 O_Lyso_118 1 8.298701e-03 6.246037e-05 ; 0.442689 2.756485e-01 2.861213e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 676 911 - CA_Lyso_87 N_Lyso_119 1 0.000000e+00 1.039489e-05 ; 0.384357 -1.039489e-05 1.147650e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 912 - CA_Lyso_87 CA_Lyso_119 1 1.326247e-02 3.357321e-04 ; 0.541870 1.309773e-01 1.717112e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 913 - CA_Lyso_87 CB_Lyso_119 1 0.000000e+00 3.359811e-05 ; 0.423831 -3.359811e-05 9.281925e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 914 - CA_Lyso_87 CZ_Lyso_119 1 0.000000e+00 1.887801e-05 ; 0.403952 -1.887801e-05 7.030500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 918 - CA_Lyso_87 NH1_Lyso_119 1 2.916830e-03 2.775474e-05 ; 0.460332 7.663464e-02 5.968617e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 919 - CA_Lyso_87 NH2_Lyso_119 1 2.916830e-03 2.775474e-05 ; 0.460332 7.663464e-02 5.968617e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 920 - CA_Lyso_87 CA_Lyso_121 1 3.181003e-02 9.683229e-04 ; 0.558782 2.612450e-01 2.162280e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 932 - CA_Lyso_87 CB_Lyso_121 1 2.285741e-02 4.451500e-04 ; 0.518696 2.934187e-01 4.042218e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 933 - CA_Lyso_87 CG_Lyso_121 1 1.081929e-02 3.443804e-04 ; 0.562954 8.497660e-02 7.019752e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 934 - CA_Lyso_87 CD1_Lyso_121 1 0.000000e+00 2.473451e-05 ; 0.413151 -2.473451e-05 1.018932e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 676 935 - CA_Lyso_87 CD2_Lyso_121 1 0.000000e+00 2.576868e-05 ; 0.414563 -2.576868e-05 7.639300e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 676 936 - CA_Lyso_87 C_Lyso_121 1 1.302848e-02 1.619224e-04 ; 0.481285 2.620719e-01 2.197331e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 937 - CA_Lyso_87 N_Lyso_122 1 8.846159e-03 6.153137e-05 ; 0.436908 3.179456e-01 6.512541e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 676 939 - CA_Lyso_87 CA_Lyso_122 1 7.806589e-03 4.484270e-05 ; 0.423193 3.397590e-01 9.953237e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 676 940 - CA_Lyso_87 CB_Lyso_122 1 3.724903e-03 1.020802e-05 ; 0.374086 3.398038e-01 9.961930e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 941 - CA_Lyso_87 CG_Lyso_122 1 3.105897e-03 7.096642e-06 ; 0.362920 3.398295e-01 9.966907e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 676 942 - CA_Lyso_87 CD_Lyso_122 1 3.439697e-03 8.743156e-06 ; 0.369424 3.383080e-01 9.676332e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 943 - CA_Lyso_87 OE1_Lyso_122 1 1.105386e-03 9.331952e-07 ; 0.307428 3.273373e-01 7.817410e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 676 944 - CA_Lyso_87 NE2_Lyso_122 1 2.219677e-03 3.750388e-06 ; 0.345115 3.284304e-01 7.985353e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 676 945 - CA_Lyso_87 C_Lyso_122 1 9.033470e-03 1.329889e-04 ; 0.495063 1.534030e-01 2.655731e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 676 946 - CB_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.674422e-05 ; 0.427004 -3.674422e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 683 - CB_Lyso_87 CB_Lyso_88 1 0.000000e+00 1.742287e-05 ; 0.401261 -1.742287e-05 9.999940e-01 9.223435e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 684 - CB_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.876646e-05 ; 0.403752 -1.876646e-05 1.071600e-04 8.215312e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 686 - CB_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.876646e-05 ; 0.403752 -1.876646e-05 1.071600e-04 8.215312e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 687 - CB_Lyso_87 C_Lyso_88 1 0.000000e+00 3.711456e-05 ; 0.427361 -3.711456e-05 8.685583e-01 7.444077e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 692 - CB_Lyso_87 N_Lyso_89 1 0.000000e+00 5.202888e-06 ; 0.362817 -5.202888e-06 4.598642e-03 1.496583e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 694 - CB_Lyso_87 CA_Lyso_89 1 0.000000e+00 5.316211e-05 ; 0.440352 -5.316211e-05 2.329165e-03 2.341706e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 695 - CB_Lyso_87 N_Lyso_90 1 0.000000e+00 1.048446e-05 ; 0.384632 -1.048446e-05 2.879875e-04 3.649297e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 702 - CB_Lyso_87 CA_Lyso_90 1 1.421362e-02 4.627259e-04 ; 0.565071 1.091505e-01 1.543261e-01 1.847827e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 703 - CB_Lyso_87 CB_Lyso_90 1 1.307339e-02 2.574258e-04 ; 0.519650 1.659834e-01 4.009654e-01 1.589914e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 704 - CB_Lyso_87 OG_Lyso_90 1 4.574261e-03 2.799534e-05 ; 0.427688 1.868513e-01 3.561910e-01 9.412820e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 677 705 - CB_Lyso_87 C_Lyso_90 1 0.000000e+00 2.026769e-05 ; 0.406350 -2.026769e-05 3.477500e-05 1.344487e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 706 - CB_Lyso_87 N_Lyso_91 1 0.000000e+00 8.381637e-06 ; 0.377524 -8.381637e-06 6.651725e-04 2.546225e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 708 - CB_Lyso_87 CB_Lyso_91 1 1.365678e-02 2.734369e-04 ; 0.521096 1.705217e-01 5.164390e-02 1.874820e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 710 - CB_Lyso_87 CG_Lyso_91 1 1.375961e-02 1.792733e-04 ; 0.485085 2.640199e-01 9.821383e-01 5.787867e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 711 - CB_Lyso_87 CD1_Lyso_91 1 9.688976e-03 8.473780e-05 ; 0.453907 2.769609e-01 8.910429e-01 4.082792e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 712 - CB_Lyso_87 CD2_Lyso_91 1 1.321018e-02 2.025599e-04 ; 0.498434 2.153793e-01 2.612032e-01 3.963652e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 713 - CB_Lyso_87 CG_Lyso_96 1 0.000000e+00 5.834871e-05 ; 0.443782 -5.834871e-05 5.417500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 750 - CB_Lyso_87 CB_Lyso_99 1 0.000000e+00 2.745711e-05 ; 0.416762 -2.745711e-05 4.773350e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 770 - CB_Lyso_87 CG1_Lyso_111 1 0.000000e+00 3.776224e-05 ; 0.427978 -3.776224e-05 2.706000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 859 - CB_Lyso_87 CA_Lyso_115 1 0.000000e+00 7.341933e-05 ; 0.452360 -7.341933e-05 6.085150e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 884 - CB_Lyso_87 CB_Lyso_115 1 0.000000e+00 7.955045e-05 ; 0.455394 -7.955045e-05 3.278925e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 885 - CB_Lyso_87 CG2_Lyso_115 1 0.000000e+00 2.497060e-05 ; 0.413478 -2.497060e-05 9.540875e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 887 - CB_Lyso_87 C_Lyso_115 1 0.000000e+00 1.949152e-05 ; 0.405030 -1.949152e-05 5.152500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 888 - CB_Lyso_87 O_Lyso_115 1 0.000000e+00 5.226420e-06 ; 0.362953 -5.226420e-06 2.437700e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 677 889 - CB_Lyso_87 CA_Lyso_118 1 1.367119e-02 1.374951e-04 ; 0.464601 3.398330e-01 9.967582e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 905 - CB_Lyso_87 CB_Lyso_118 1 1.120255e-02 9.239535e-05 ; 0.449492 3.395655e-01 9.915862e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 906 - CB_Lyso_87 CG_Lyso_118 1 1.533535e-02 1.730371e-04 ; 0.473596 3.397725e-01 9.955855e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 907 - CB_Lyso_87 CD1_Lyso_118 1 1.368839e-02 1.515033e-04 ; 0.472076 3.091881e-01 5.492790e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 908 - CB_Lyso_87 CD2_Lyso_118 1 5.003302e-03 1.846590e-05 ; 0.393114 3.389089e-01 9.790072e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 909 - CB_Lyso_87 C_Lyso_118 1 1.059006e-02 8.347626e-05 ; 0.446112 3.358721e-01 9.228687e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 910 - CB_Lyso_87 O_Lyso_118 1 3.858121e-03 1.099809e-05 ; 0.376551 3.383563e-01 9.685428e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 677 911 - CB_Lyso_87 N_Lyso_119 1 3.982215e-03 2.796249e-05 ; 0.437598 1.417795e-01 2.118477e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 912 - CB_Lyso_87 CA_Lyso_119 1 2.181986e-02 4.615033e-04 ; 0.525881 2.579106e-01 2.026531e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 913 - CB_Lyso_87 CB_Lyso_119 1 5.049848e-03 6.316103e-05 ; 0.481794 1.009363e-01 9.574190e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 914 - CB_Lyso_87 CG_Lyso_119 1 4.515593e-03 5.435603e-05 ; 0.478728 9.378251e-02 8.330822e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 915 - CB_Lyso_87 NE_Lyso_119 1 0.000000e+00 1.181195e-05 ; 0.388472 -1.181195e-05 3.331750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 917 - CB_Lyso_87 CZ_Lyso_119 1 0.000000e+00 1.374681e-05 ; 0.393414 -1.374681e-05 9.458225e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 918 - CB_Lyso_87 NH1_Lyso_119 1 3.401496e-03 2.373114e-05 ; 0.437127 1.218881e-01 1.438932e-02 9.575000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 919 - CB_Lyso_87 NH2_Lyso_119 1 3.401496e-03 2.373114e-05 ; 0.437127 1.218881e-01 1.438932e-02 9.575000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 920 - CB_Lyso_87 C_Lyso_119 1 0.000000e+00 1.718123e-05 ; 0.400794 -1.718123e-05 1.660600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 921 - CB_Lyso_87 CA_Lyso_121 1 3.238371e-02 8.067220e-04 ; 0.540422 3.249894e-01 7.468537e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 932 - CB_Lyso_87 CB_Lyso_121 1 1.458490e-02 1.583038e-04 ; 0.470542 3.359355e-01 9.240066e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 933 - CB_Lyso_87 CG_Lyso_121 1 3.270437e-02 8.862219e-04 ; 0.548053 3.017235e-01 4.750663e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 934 - CB_Lyso_87 CD1_Lyso_121 1 1.687266e-02 2.572686e-04 ; 0.497967 2.766435e-01 2.917113e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 935 - CB_Lyso_87 CD2_Lyso_121 1 6.536697e-03 8.561118e-05 ; 0.485507 1.247746e-01 1.522008e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 677 936 - CB_Lyso_87 C_Lyso_121 1 1.439978e-02 1.776674e-04 ; 0.480701 2.917722e-01 3.914847e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 937 - CB_Lyso_87 O_Lyso_121 1 0.000000e+00 4.224790e-06 ; 0.356575 -4.224790e-06 1.200622e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 677 938 - CB_Lyso_87 N_Lyso_122 1 8.828156e-03 5.897625e-05 ; 0.433978 3.303717e-01 8.292563e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 677 939 - CB_Lyso_87 CA_Lyso_122 1 1.156658e-02 9.848236e-05 ; 0.451883 3.396188e-01 9.926150e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 677 940 - CB_Lyso_87 CB_Lyso_122 1 5.878172e-03 2.543548e-05 ; 0.403676 3.396133e-01 9.925082e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 941 - CB_Lyso_87 CG_Lyso_122 1 6.951044e-03 3.559062e-05 ; 0.415159 3.393943e-01 9.882913e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 677 942 - CB_Lyso_87 CD_Lyso_122 1 7.513121e-03 4.235751e-05 ; 0.421876 3.331581e-01 8.754272e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 943 - CB_Lyso_87 OE1_Lyso_122 1 2.885135e-03 6.474172e-06 ; 0.361829 3.214311e-01 6.969239e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 677 944 - CB_Lyso_87 NE2_Lyso_122 1 4.603418e-03 1.938380e-05 ; 0.401846 2.733140e-01 2.734231e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 677 945 - CB_Lyso_87 C_Lyso_122 1 0.000000e+00 1.543687e-05 ; 0.397234 -1.543687e-05 4.018000e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 677 946 - CG1_Lyso_87 O_Lyso_87 1 0.000000e+00 4.384609e-06 ; 0.357680 -4.384609e-06 9.996010e-01 9.257838e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 681 - CG1_Lyso_87 N_Lyso_88 1 0.000000e+00 5.140165e-06 ; 0.362450 -5.140165e-06 9.998240e-01 9.825023e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 682 - CG1_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.068677e-05 ; 0.420642 -3.068677e-05 9.949622e-01 7.579106e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 683 - CG1_Lyso_87 CB_Lyso_88 1 0.000000e+00 3.073518e-05 ; 0.420697 -3.073518e-05 2.323021e-01 1.788712e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 684 - CG1_Lyso_87 CG_Lyso_88 1 0.000000e+00 9.537142e-06 ; 0.381609 -9.537142e-06 4.175000e-07 3.821541e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 685 - CG1_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.460149e-05 ; 0.395397 -1.460149e-05 3.925000e-07 3.521157e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 686 - CG1_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.460149e-05 ; 0.395397 -1.460149e-05 3.925000e-07 3.521157e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 687 - CG1_Lyso_87 C_Lyso_88 1 0.000000e+00 6.714826e-06 ; 0.370612 -6.714826e-06 1.589100e-04 3.261164e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 692 - CG1_Lyso_87 CA_Lyso_90 1 0.000000e+00 3.052243e-04 ; 0.509391 -3.052243e-04 5.728100e-03 1.384662e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 703 - CG1_Lyso_87 CB_Lyso_90 1 5.137167e-03 6.377985e-05 ; 0.481201 1.034437e-01 9.155292e-02 1.224865e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 704 - CG1_Lyso_87 OG_Lyso_90 1 2.437904e-03 8.772975e-06 ; 0.391461 1.693660e-01 2.255241e-01 8.373235e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 678 705 - CG1_Lyso_87 CA_Lyso_91 1 8.767286e-03 1.729976e-04 ; 0.519831 1.110786e-01 1.166147e-02 4.070950e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 709 - CG1_Lyso_87 CB_Lyso_91 1 1.074387e-02 1.245739e-04 ; 0.475749 2.316511e-01 1.831749e-01 2.025665e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 710 - CG1_Lyso_87 CG_Lyso_91 1 3.959500e-03 1.505410e-05 ; 0.395065 2.603550e-01 9.625897e-01 6.091687e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 711 - CG1_Lyso_87 CD1_Lyso_91 1 2.189875e-03 4.521247e-06 ; 0.356840 2.651677e-01 9.404098e-01 5.419640e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 712 - CG1_Lyso_87 CD2_Lyso_91 1 5.379216e-03 2.498795e-05 ; 0.408478 2.894991e-01 7.547922e-01 2.710197e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 713 - CG1_Lyso_87 CA_Lyso_99 1 0.000000e+00 3.489769e-05 ; 0.425174 -3.489769e-05 6.009250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 769 - CG1_Lyso_87 CB_Lyso_99 1 3.412978e-03 3.249879e-05 ; 0.460386 8.960659e-02 7.681077e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 770 - CG1_Lyso_87 CG1_Lyso_111 1 0.000000e+00 1.093280e-05 ; 0.385977 -1.093280e-05 2.228175e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 859 - CG1_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.705453e-05 ; 0.416249 -2.705453e-05 5.339725e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 884 - CG1_Lyso_87 CB_Lyso_115 1 0.000000e+00 2.927348e-05 ; 0.418992 -2.927348e-05 2.878175e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 885 - CG1_Lyso_87 CG2_Lyso_115 1 0.000000e+00 1.001330e-05 ; 0.383161 -1.001330e-05 4.519650e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 887 - CG1_Lyso_87 C_Lyso_115 1 0.000000e+00 6.937147e-06 ; 0.371619 -6.937147e-06 6.101000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 888 - CG1_Lyso_87 O_Lyso_115 1 0.000000e+00 1.819948e-06 ; 0.332408 -1.819948e-06 3.353450e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 889 - CG1_Lyso_87 C_Lyso_117 1 0.000000e+00 7.189723e-06 ; 0.372729 -7.189723e-06 4.285000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 902 - CG1_Lyso_87 O_Lyso_117 1 0.000000e+00 2.109289e-06 ; 0.336520 -2.109289e-06 9.399500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 903 - CG1_Lyso_87 N_Lyso_118 1 0.000000e+00 3.658251e-06 ; 0.352322 -3.658251e-06 1.480900e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 904 - CG1_Lyso_87 CA_Lyso_118 1 6.109688e-03 2.747430e-05 ; 0.406273 3.396655e-01 9.935161e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 905 - CG1_Lyso_87 CB_Lyso_118 1 6.584764e-03 3.220152e-05 ; 0.411993 3.366232e-01 9.364466e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 906 - CG1_Lyso_87 CG_Lyso_118 1 1.002063e-02 7.417604e-05 ; 0.441463 3.384280e-01 9.698947e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 907 - CG1_Lyso_87 CD1_Lyso_118 1 3.959712e-03 1.697859e-05 ; 0.403063 2.308689e-01 1.197804e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 908 - CG1_Lyso_87 CD2_Lyso_118 1 2.975957e-03 6.542304e-06 ; 0.360593 3.384252e-01 9.698413e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 909 - CG1_Lyso_87 C_Lyso_118 1 4.259020e-03 1.366593e-05 ; 0.384050 3.318336e-01 8.531683e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 910 - CG1_Lyso_87 O_Lyso_118 1 1.170536e-03 1.020378e-06 ; 0.309074 3.356980e-01 9.197493e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 911 - CG1_Lyso_87 N_Lyso_119 1 1.204788e-03 2.697130e-06 ; 0.361686 1.345424e-01 1.840373e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 912 - CG1_Lyso_87 CA_Lyso_119 1 4.889217e-03 2.704401e-05 ; 0.420538 2.209772e-01 9.882119e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 913 - CG1_Lyso_87 CB_Lyso_119 1 1.067497e-03 3.987451e-06 ; 0.393902 7.144596e-02 5.395792e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 914 - CG1_Lyso_87 CZ_Lyso_119 1 0.000000e+00 6.549657e-06 ; 0.369844 -6.549657e-06 1.049100e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 918 - CG1_Lyso_87 NH1_Lyso_119 1 0.000000e+00 3.311456e-06 ; 0.349410 -3.311456e-06 3.416275e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 919 - CG1_Lyso_87 NH2_Lyso_119 1 0.000000e+00 3.311456e-06 ; 0.349410 -3.311456e-06 3.416275e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 920 - CG1_Lyso_87 O_Lyso_119 1 0.000000e+00 2.239905e-06 ; 0.338209 -2.239905e-06 5.293500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 922 - CG1_Lyso_87 CA_Lyso_121 1 8.082542e-03 4.864155e-05 ; 0.426491 3.357597e-01 9.208534e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 932 - CG1_Lyso_87 CB_Lyso_121 1 1.967946e-03 2.870982e-06 ; 0.336772 3.372375e-01 9.476997e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 933 - CG1_Lyso_87 CG_Lyso_121 1 8.756905e-03 5.717417e-05 ; 0.432323 3.353061e-01 9.127672e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 934 - CG1_Lyso_87 CD1_Lyso_121 1 4.600146e-03 1.600803e-05 ; 0.389279 3.304800e-01 8.310044e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 935 - CG1_Lyso_87 CD2_Lyso_121 1 2.591449e-03 8.251505e-06 ; 0.383559 2.034661e-01 7.030213e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 678 936 - CG1_Lyso_87 C_Lyso_121 1 4.509871e-03 1.537594e-05 ; 0.387953 3.306942e-01 8.344729e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 937 - CG1_Lyso_87 O_Lyso_121 1 3.298007e-03 1.324884e-05 ; 0.398707 2.052416e-01 7.277165e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 938 - CG1_Lyso_87 N_Lyso_122 1 2.350887e-03 4.144300e-06 ; 0.347565 3.333898e-01 8.793811e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 678 939 - CG1_Lyso_87 CA_Lyso_122 1 5.120899e-03 1.946555e-05 ; 0.395051 3.367951e-01 9.395820e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 678 940 - CG1_Lyso_87 CB_Lyso_122 1 4.352187e-03 1.411481e-05 ; 0.384735 3.354903e-01 9.160426e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 941 - CG1_Lyso_87 CG_Lyso_122 1 7.103802e-03 3.879636e-05 ; 0.419646 3.251851e-01 7.497012e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 678 942 - CG1_Lyso_87 CD_Lyso_122 1 3.820691e-03 1.515820e-05 ; 0.397879 2.407555e-01 1.451704e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 943 - CG1_Lyso_87 OE1_Lyso_122 1 1.030906e-03 1.236557e-06 ; 0.325961 2.148643e-01 8.774581e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 678 944 - CG1_Lyso_87 NE2_Lyso_122 1 2.244121e-03 7.289565e-06 ; 0.384836 1.727154e-01 3.866139e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 678 945 - CG1_Lyso_87 C_Lyso_122 1 0.000000e+00 4.902230e-06 ; 0.361021 -4.902230e-06 1.051225e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 946 - CG1_Lyso_87 CZ3_Lyso_126 1 0.000000e+00 7.073537e-06 ; 0.372223 -7.073537e-06 5.041250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 987 - CG1_Lyso_87 CH2_Lyso_126 1 0.000000e+00 9.798068e-06 ; 0.382468 -9.798068e-06 1.115000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 678 988 - CG2_Lyso_87 O_Lyso_87 1 0.000000e+00 7.928487e-06 ; 0.375779 -7.928487e-06 6.092546e-01 9.620213e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 681 - CG2_Lyso_87 N_Lyso_88 1 0.000000e+00 1.808650e-05 ; 0.402513 -1.808650e-05 9.999056e-01 9.576329e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 682 - CG2_Lyso_87 CA_Lyso_88 1 0.000000e+00 1.383797e-04 ; 0.476895 -1.383797e-04 5.818921e-01 6.105526e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 683 - CG2_Lyso_87 CB_Lyso_88 1 0.000000e+00 7.664517e-05 ; 0.453984 -7.664517e-05 7.428790e-03 1.381401e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 684 - CG2_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.241746e-05 ; 0.390094 -1.241746e-05 2.541500e-05 3.665702e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 686 - CG2_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.241746e-05 ; 0.390094 -1.241746e-05 2.541500e-05 3.665702e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 687 - CG2_Lyso_87 C_Lyso_88 1 0.000000e+00 8.837540e-06 ; 0.379194 -8.837540e-06 3.472500e-06 1.958085e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 692 - CG2_Lyso_87 CA_Lyso_90 1 0.000000e+00 8.569739e-06 ; 0.378222 -8.569739e-06 3.645387e-03 1.288424e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 703 - CG2_Lyso_87 CB_Lyso_90 1 0.000000e+00 1.024961e-04 ; 0.465114 -1.024961e-04 1.601524e-02 9.723377e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 704 - CG2_Lyso_87 OG_Lyso_90 1 6.714734e-04 1.393117e-06 ; 0.357130 8.091145e-02 2.740290e-02 5.681952e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 679 705 - CG2_Lyso_87 N_Lyso_91 1 0.000000e+00 3.899683e-06 ; 0.354203 -3.899683e-06 8.275500e-05 2.887400e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 708 - CG2_Lyso_87 CB_Lyso_91 1 4.843620e-03 5.452625e-05 ; 0.473412 1.075659e-01 1.656925e-02 2.046005e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 710 - CG2_Lyso_87 CG_Lyso_91 1 1.432941e-03 4.489026e-06 ; 0.382520 1.143522e-01 5.322070e-02 5.759352e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 711 - CG2_Lyso_87 CD1_Lyso_91 1 9.802296e-04 1.912767e-06 ; 0.353500 1.255838e-01 5.004188e-02 4.352872e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 712 - CG2_Lyso_87 CD2_Lyso_91 1 1.957818e-03 7.996976e-06 ; 0.399815 1.198281e-01 4.066386e-02 3.956012e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 713 - CG2_Lyso_87 CA_Lyso_99 1 0.000000e+00 3.556017e-05 ; 0.425841 -3.556017e-05 4.996750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 769 - CG2_Lyso_87 CB_Lyso_99 1 0.000000e+00 9.650166e-06 ; 0.381983 -9.650166e-06 5.975950e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 770 - CG2_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.555274e-05 ; 0.414273 -2.555274e-05 8.112850e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 884 - CG2_Lyso_87 CB_Lyso_115 1 0.000000e+00 2.650159e-05 ; 0.415533 -2.650159e-05 6.228750e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 885 - CG2_Lyso_87 C_Lyso_115 1 0.000000e+00 6.892302e-06 ; 0.371419 -6.892302e-06 6.496000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 888 - CG2_Lyso_87 O_Lyso_115 1 0.000000e+00 1.752729e-06 ; 0.331367 -1.752729e-06 4.506325e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 889 - CG2_Lyso_87 C_Lyso_117 1 0.000000e+00 6.971345e-06 ; 0.371772 -6.971345e-06 5.816000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 902 - CG2_Lyso_87 O_Lyso_117 1 0.000000e+00 2.336732e-06 ; 0.339404 -2.336732e-06 3.458500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 903 - CG2_Lyso_87 N_Lyso_118 1 0.000000e+00 3.068254e-06 ; 0.347196 -3.068254e-06 6.139575e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 904 - CG2_Lyso_87 CA_Lyso_118 1 4.607226e-03 1.561977e-05 ; 0.387590 3.397383e-01 9.949248e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 905 - CG2_Lyso_87 CB_Lyso_118 1 3.065238e-03 6.921109e-06 ; 0.362203 3.393851e-01 9.881138e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 906 - CG2_Lyso_87 CG_Lyso_118 1 5.894612e-03 2.562879e-05 ; 0.403998 3.389396e-01 9.795920e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 907 - CG2_Lyso_87 CD1_Lyso_118 1 6.494609e-03 3.227463e-05 ; 0.413096 3.267268e-01 7.725159e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 908 - CG2_Lyso_87 CD2_Lyso_118 1 2.877588e-03 6.124625e-06 ; 0.358654 3.380009e-01 9.618726e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 909 - CG2_Lyso_87 C_Lyso_118 1 3.053206e-03 6.877273e-06 ; 0.362057 3.388722e-01 9.783087e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 910 - CG2_Lyso_87 O_Lyso_118 1 1.080631e-03 8.613972e-07 ; 0.304500 3.389153e-01 9.791293e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 911 - CG2_Lyso_87 N_Lyso_119 1 3.983671e-03 1.451518e-05 ; 0.392274 2.733282e-01 2.734985e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 912 - CG2_Lyso_87 CA_Lyso_119 1 8.129735e-03 5.155177e-05 ; 0.430224 3.205156e-01 6.846271e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 913 - CG2_Lyso_87 CB_Lyso_119 1 1.746287e-03 5.319157e-06 ; 0.380734 1.433272e-01 2.183201e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 914 - CG2_Lyso_87 CG_Lyso_119 1 1.095018e-03 2.307550e-06 ; 0.358059 1.299066e-01 1.681732e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 915 - CG2_Lyso_87 CD_Lyso_119 1 8.415138e-04 1.551356e-06 ; 0.350167 1.141172e-01 1.237128e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 916 - CG2_Lyso_87 CZ_Lyso_119 1 3.340011e-03 1.685764e-05 ; 0.414166 1.654394e-01 3.356079e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 918 - CG2_Lyso_87 NH1_Lyso_119 1 5.943209e-04 5.739367e-07 ; 0.314394 1.538573e-01 2.679294e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 919 - CG2_Lyso_87 NH2_Lyso_119 1 5.943209e-04 5.739367e-07 ; 0.314394 1.538573e-01 2.679294e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 920 - CG2_Lyso_87 O_Lyso_119 1 0.000000e+00 1.852991e-06 ; 0.332907 -1.852991e-06 2.900075e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 922 - CG2_Lyso_87 N_Lyso_121 1 0.000000e+00 3.053444e-06 ; 0.347056 -3.053444e-06 6.362700e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 931 - CG2_Lyso_87 CA_Lyso_121 1 7.412723e-03 5.617782e-05 ; 0.443198 2.445292e-01 1.562237e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 932 - CG2_Lyso_87 CB_Lyso_121 1 2.938555e-03 7.469117e-06 ; 0.369422 2.890270e-01 3.711350e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 933 - CG2_Lyso_87 CG_Lyso_121 1 6.131477e-03 4.473772e-05 ; 0.440404 2.100857e-01 7.995957e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 934 - CG2_Lyso_87 CD1_Lyso_121 1 3.243845e-03 1.359190e-05 ; 0.401516 1.935441e-01 5.796644e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 679 935 - CG2_Lyso_87 C_Lyso_121 1 2.041339e-03 5.037025e-06 ; 0.367601 2.068217e-01 7.504231e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 937 - CG2_Lyso_87 O_Lyso_121 1 1.160420e-03 2.867514e-06 ; 0.367690 1.173991e-01 1.318652e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 938 - CG2_Lyso_87 N_Lyso_122 1 2.270035e-03 4.336936e-06 ; 0.352256 2.970449e-01 4.337537e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 679 939 - CG2_Lyso_87 CA_Lyso_122 1 6.859660e-03 3.483204e-05 ; 0.414584 3.377274e-01 9.567707e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 679 940 - CG2_Lyso_87 CB_Lyso_122 1 3.610675e-03 9.607955e-06 ; 0.372255 3.392234e-01 9.850129e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 941 - CG2_Lyso_87 CG_Lyso_122 1 4.478214e-03 1.480014e-05 ; 0.385946 3.387537e-01 9.760560e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 679 942 - CG2_Lyso_87 CD_Lyso_122 1 3.398161e-03 8.648957e-06 ; 0.369505 3.337830e-01 8.861290e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 679 943 - CG2_Lyso_87 OE1_Lyso_122 1 1.044164e-03 8.276350e-07 ; 0.304213 3.293356e-01 8.127168e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 679 944 - CG2_Lyso_87 NE2_Lyso_122 1 2.200182e-03 4.380785e-06 ; 0.354690 2.762520e-01 2.894988e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 679 945 - C_Lyso_87 CG_Lyso_88 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.535630e-01 9.461269e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 685 - C_Lyso_87 CD1_Lyso_88 1 0.000000e+00 4.268784e-06 ; 0.356883 -4.268784e-06 1.252025e-03 5.066113e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 686 - C_Lyso_87 CD2_Lyso_88 1 0.000000e+00 4.268784e-06 ; 0.356883 -4.268784e-06 1.252025e-03 5.066113e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 687 - C_Lyso_87 O_Lyso_88 1 0.000000e+00 5.083487e-06 ; 0.362115 -5.083487e-06 9.999849e-01 8.975180e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 680 693 - C_Lyso_87 N_Lyso_89 1 0.000000e+00 7.058283e-07 ; 0.307179 -7.058283e-07 1.000000e+00 9.455171e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 680 694 - C_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.998368e-06 ; 0.346530 -2.998368e-06 1.000000e+00 7.500522e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 695 - C_Lyso_87 CB_Lyso_89 1 3.532393e-03 2.710216e-05 ; 0.444109 1.150997e-01 8.712247e-01 9.292033e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 696 - C_Lyso_87 CG_Lyso_89 1 0.000000e+00 2.703375e-06 ; 0.343552 -2.703375e-06 9.214750e-05 4.985523e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 697 - C_Lyso_87 OD1_Lyso_89 1 0.000000e+00 7.142582e-07 ; 0.307483 -7.142582e-07 6.517000e-05 2.773132e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 680 698 - C_Lyso_87 OD2_Lyso_89 1 0.000000e+00 7.142582e-07 ; 0.307483 -7.142582e-07 6.517000e-05 2.773132e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 680 699 - C_Lyso_87 C_Lyso_89 1 3.575976e-03 1.678519e-05 ; 0.409187 1.904596e-01 9.755209e-01 2.403261e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 700 - C_Lyso_87 N_Lyso_90 1 1.720184e-03 2.589069e-06 ; 0.338528 2.857236e-01 9.975982e-01 3.854902e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 680 702 - C_Lyso_87 CA_Lyso_90 1 5.305686e-03 2.549594e-05 ; 0.410792 2.760274e-01 9.967683e-01 4.650900e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 703 - C_Lyso_87 CB_Lyso_90 1 4.181761e-03 1.669260e-05 ; 0.398285 2.618993e-01 9.421567e-01 5.785990e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 704 - C_Lyso_87 OG_Lyso_90 1 1.470270e-03 1.995482e-06 ; 0.332743 2.708234e-01 5.739172e-01 2.963057e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 680 705 - C_Lyso_87 C_Lyso_90 1 6.979400e-03 4.293353e-05 ; 0.428052 2.836479e-01 3.342762e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 706 - C_Lyso_87 O_Lyso_90 1 0.000000e+00 1.307542e-06 ; 0.323374 -1.307542e-06 2.883750e-05 4.604200e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 680 707 - C_Lyso_87 N_Lyso_91 1 4.430323e-03 1.527031e-05 ; 0.388659 3.213386e-01 6.956714e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 680 708 - C_Lyso_87 CA_Lyso_91 1 1.427186e-02 1.568571e-04 ; 0.471524 3.246360e-01 7.417377e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 709 - C_Lyso_87 CB_Lyso_91 1 8.218183e-03 5.093319e-05 ; 0.428586 3.315055e-01 8.477420e-01 2.500900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 710 - C_Lyso_87 CG_Lyso_91 1 4.198671e-03 1.296459e-05 ; 0.381600 3.399420e-01 9.988730e-01 1.255000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 711 - C_Lyso_87 CD1_Lyso_91 1 4.905926e-03 1.778540e-05 ; 0.391944 3.383128e-01 9.677247e-01 1.519975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 680 712 - C_Lyso_87 CD2_Lyso_91 1 6.949537e-03 4.244909e-05 ; 0.427549 2.844352e-01 3.394330e-01 9.571750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 680 713 - C_Lyso_87 CG_Lyso_96 1 0.000000e+00 7.495381e-06 ; 0.374024 -7.495381e-06 4.001275e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 750 - C_Lyso_87 CD_Lyso_96 1 0.000000e+00 8.052572e-06 ; 0.376266 -8.052572e-06 2.236725e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 751 - C_Lyso_87 CA_Lyso_118 1 0.000000e+00 2.495601e-05 ; 0.413458 -2.495601e-05 3.235000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 905 - C_Lyso_87 CB_Lyso_118 1 0.000000e+00 9.486996e-06 ; 0.381441 -9.486996e-06 5.004500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 906 - C_Lyso_87 O_Lyso_118 1 0.000000e+00 2.123040e-06 ; 0.336703 -2.123040e-06 4.250000e-08 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 680 911 - C_Lyso_87 CB_Lyso_121 1 0.000000e+00 7.949766e-06 ; 0.375863 -7.949766e-06 2.490100e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 933 - C_Lyso_87 CG_Lyso_121 1 0.000000e+00 2.299000e-05 ; 0.410640 -2.299000e-05 8.757500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 934 - C_Lyso_87 CD2_Lyso_121 1 0.000000e+00 6.610891e-06 ; 0.370131 -6.610891e-06 9.629750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 680 936 - C_Lyso_87 C_Lyso_121 1 0.000000e+00 5.259094e-06 ; 0.363142 -5.259094e-06 1.545000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 937 - C_Lyso_87 N_Lyso_122 1 0.000000e+00 1.795501e-06 ; 0.332034 -1.795501e-06 3.816050e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 680 939 - C_Lyso_87 CA_Lyso_122 1 1.209393e-02 1.206489e-04 ; 0.463973 3.030761e-01 4.877266e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 680 940 - C_Lyso_87 CB_Lyso_122 1 8.771527e-03 6.723525e-05 ; 0.444038 2.860838e-01 3.504910e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 941 - C_Lyso_87 CG_Lyso_122 1 8.361373e-03 5.864057e-05 ; 0.437509 2.980554e-01 4.423609e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 680 942 - C_Lyso_87 CD_Lyso_122 1 3.383318e-03 1.605322e-05 ; 0.409924 1.782639e-01 4.306607e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 680 943 - C_Lyso_87 OE1_Lyso_122 1 1.485262e-03 3.098371e-06 ; 0.357455 1.779970e-01 4.284311e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 680 944 - C_Lyso_87 NE2_Lyso_122 1 1.635630e-03 3.756216e-06 ; 0.363227 1.780573e-01 4.289337e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 680 945 - O_Lyso_87 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 681 - O_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999993e-01 9.999437e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 684 - O_Lyso_87 CG_Lyso_88 1 0.000000e+00 2.413440e-06 ; 0.340319 -2.413440e-06 1.132000e-05 3.895681e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 685 - O_Lyso_87 CD1_Lyso_88 1 0.000000e+00 3.700075e-06 ; 0.352656 -3.700075e-06 2.455000e-05 2.109183e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 686 - O_Lyso_87 CD2_Lyso_88 1 0.000000e+00 3.700075e-06 ; 0.352656 -3.700075e-06 2.455000e-05 2.109183e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 687 - O_Lyso_87 C_Lyso_88 1 0.000000e+00 3.668126e-07 ; 0.290873 -3.668126e-07 9.999964e-01 9.797780e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 692 - O_Lyso_87 O_Lyso_88 1 0.000000e+00 2.692646e-06 ; 0.343438 -2.692646e-06 9.999884e-01 8.633435e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 693 - O_Lyso_87 N_Lyso_89 1 0.000000e+00 8.547459e-07 ; 0.312119 -8.547459e-07 9.999525e-01 5.850302e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 681 694 - O_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.030445e-06 ; 0.335454 -2.030445e-06 9.997220e-01 4.387290e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 695 - O_Lyso_87 CB_Lyso_89 1 0.000000e+00 5.676629e-06 ; 0.365461 -5.676629e-06 2.309726e-01 1.082336e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 696 - O_Lyso_87 OD1_Lyso_89 1 0.000000e+00 8.841127e-06 ; 0.379206 -8.841127e-06 1.260050e-04 2.196185e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 681 698 - O_Lyso_87 OD2_Lyso_89 1 0.000000e+00 8.841127e-06 ; 0.379206 -8.841127e-06 1.260050e-04 2.196185e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 681 699 - O_Lyso_87 C_Lyso_89 1 1.577599e-03 2.803326e-06 ; 0.348027 2.219523e-01 9.858428e-01 1.316484e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 700 - O_Lyso_87 O_Lyso_89 1 2.942495e-03 1.968148e-05 ; 0.434067 1.099800e-01 4.279070e-01 5.041570e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 701 - O_Lyso_87 N_Lyso_90 1 3.303553e-04 9.922310e-08 ; 0.258785 2.749728e-01 9.986871e-01 4.756397e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 681 702 - O_Lyso_87 CA_Lyso_90 1 9.182063e-04 8.641907e-07 ; 0.313048 2.438995e-01 9.988807e-01 8.705157e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 703 - O_Lyso_87 CB_Lyso_90 1 7.850487e-04 6.308075e-07 ; 0.304907 2.442510e-01 9.846412e-01 8.522620e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 704 - O_Lyso_87 OG_Lyso_90 1 2.140221e-04 4.595812e-08 ; 0.244709 2.491694e-01 7.346138e-01 5.778535e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 681 705 - O_Lyso_87 C_Lyso_90 1 1.744435e-03 2.241249e-06 ; 0.329715 3.394374e-01 9.891192e-01 7.947750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 706 - O_Lyso_87 O_Lyso_90 1 4.753973e-03 2.167974e-05 ; 0.407224 2.606149e-01 5.972911e-01 3.760860e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 707 - O_Lyso_87 N_Lyso_91 1 6.227905e-04 2.855943e-07 ; 0.277695 3.395271e-01 9.908463e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 681 708 - O_Lyso_87 CA_Lyso_91 1 3.657599e-03 9.856739e-06 ; 0.373041 3.393118e-01 9.867075e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 709 - O_Lyso_87 CB_Lyso_91 1 1.966188e-03 2.852020e-06 ; 0.336451 3.388733e-01 9.783291e-01 2.449475e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 710 - O_Lyso_87 CG_Lyso_91 1 1.179905e-03 1.023680e-06 ; 0.308830 3.399930e-01 9.998638e-01 3.329125e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 711 - O_Lyso_87 CD1_Lyso_91 1 1.791101e-03 2.374843e-06 ; 0.331451 3.377111e-01 9.564672e-01 4.270375e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 681 712 - O_Lyso_87 CD2_Lyso_91 1 2.770939e-03 5.832975e-06 ; 0.357995 3.290819e-01 8.087166e-01 2.497625e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 681 713 - O_Lyso_87 C_Lyso_91 1 0.000000e+00 9.920489e-07 ; 0.316017 -9.920489e-07 3.592625e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 714 - O_Lyso_87 O_Lyso_91 1 2.249956e-03 1.271602e-05 ; 0.422049 9.952602e-02 9.315195e-03 2.894800e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 715 - O_Lyso_87 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 720 - O_Lyso_87 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 721 - O_Lyso_87 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 723 - O_Lyso_87 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 728 - O_Lyso_87 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 735 - O_Lyso_87 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 746 - O_Lyso_87 CG_Lyso_96 1 0.000000e+00 2.215360e-06 ; 0.337899 -2.215360e-06 6.985775e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 750 - O_Lyso_87 CD_Lyso_96 1 0.000000e+00 2.362219e-06 ; 0.339711 -2.362219e-06 4.315325e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 751 - O_Lyso_87 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 757 - O_Lyso_87 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 762 - O_Lyso_87 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 767 - O_Lyso_87 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 772 - O_Lyso_87 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 780 - O_Lyso_87 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 785 - O_Lyso_87 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 788 - O_Lyso_87 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 796 - O_Lyso_87 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 803 - O_Lyso_87 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 814 - O_Lyso_87 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 820 - O_Lyso_87 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 823 - O_Lyso_87 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 831 - O_Lyso_87 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 835 - O_Lyso_87 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 841 - O_Lyso_87 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 842 - O_Lyso_87 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 844 - O_Lyso_87 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 851 - O_Lyso_87 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 855 - O_Lyso_87 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 862 - O_Lyso_87 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 867 - O_Lyso_87 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 871 - O_Lyso_87 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 882 - O_Lyso_87 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 889 - O_Lyso_87 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 894 - O_Lyso_87 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 897 - O_Lyso_87 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 903 - O_Lyso_87 O_Lyso_118 1 0.000000e+00 3.976006e-06 ; 0.354776 -3.976006e-06 1.565150e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 911 - O_Lyso_87 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 922 - O_Lyso_87 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 930 - O_Lyso_87 CA_Lyso_121 1 0.000000e+00 6.995121e-06 ; 0.371877 -6.995121e-06 1.459750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 932 - O_Lyso_87 CB_Lyso_121 1 0.000000e+00 2.472708e-06 ; 0.341008 -2.472708e-06 3.003450e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 933 - O_Lyso_87 CG_Lyso_121 1 0.000000e+00 7.245931e-06 ; 0.372971 -7.245931e-06 9.792500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 934 - O_Lyso_87 CD2_Lyso_121 1 0.000000e+00 2.182198e-06 ; 0.337475 -2.182198e-06 6.822000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 681 936 - O_Lyso_87 C_Lyso_121 1 0.000000e+00 8.862222e-07 ; 0.313061 -8.862222e-07 8.372650e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 937 - O_Lyso_87 O_Lyso_121 1 4.976027e-03 2.798604e-05 ; 0.421706 2.211892e-01 9.922938e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 938 - O_Lyso_87 N_Lyso_122 1 0.000000e+00 4.886126e-07 ; 0.297907 -4.886126e-07 1.193427e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 681 939 - O_Lyso_87 CA_Lyso_122 1 5.918825e-03 2.954753e-05 ; 0.413410 2.964079e-01 4.284143e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 681 940 - O_Lyso_87 CB_Lyso_122 1 3.948860e-03 1.682791e-05 ; 0.402649 2.316612e-01 1.216399e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 941 - O_Lyso_87 CG_Lyso_122 1 2.975747e-03 8.927243e-06 ; 0.379770 2.479788e-01 1.670625e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 681 942 - O_Lyso_87 CD_Lyso_122 1 5.998686e-04 8.799767e-07 ; 0.337082 1.022306e-01 9.818212e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 681 943 - O_Lyso_87 OE1_Lyso_122 1 1.193970e-03 1.751965e-06 ; 0.337097 2.034235e-01 7.024391e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 944 - O_Lyso_87 NE2_Lyso_122 1 3.689197e-04 2.565986e-07 ; 0.297660 1.326018e-01 1.772220e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 681 945 - O_Lyso_87 O_Lyso_122 1 0.000000e+00 3.955647e-06 ; 0.354624 -3.955647e-06 1.636975e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 681 947 - O_Lyso_87 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 953 - O_Lyso_87 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 956 - O_Lyso_87 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 965 - O_Lyso_87 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 976 - O_Lyso_87 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 990 - O_Lyso_87 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 995 - O_Lyso_87 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 996 - O_Lyso_87 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 998 - O_Lyso_87 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1004 - O_Lyso_87 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1005 - O_Lyso_87 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1007 - O_Lyso_87 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1012 - O_Lyso_87 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1017 - O_Lyso_87 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1024 - O_Lyso_87 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1029 - O_Lyso_87 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1032 - O_Lyso_87 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1040 - O_Lyso_87 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1045 - O_Lyso_87 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1054 - O_Lyso_87 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1060 - O_Lyso_87 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1071 - O_Lyso_87 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1085 - O_Lyso_87 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1097 - O_Lyso_87 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1102 - O_Lyso_87 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1105 - O_Lyso_87 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1111 - O_Lyso_87 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1114 - O_Lyso_87 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1121 - O_Lyso_87 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1128 - O_Lyso_87 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1133 - O_Lyso_87 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1136 - O_Lyso_87 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1147 - O_Lyso_87 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1152 - O_Lyso_87 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1161 - O_Lyso_87 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1172 - O_Lyso_87 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1179 - O_Lyso_87 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1187 - O_Lyso_87 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1194 - O_Lyso_87 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1201 - O_Lyso_87 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1206 - O_Lyso_87 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1217 - O_Lyso_87 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1224 - O_Lyso_87 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1228 - O_Lyso_87 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1235 - O_Lyso_87 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1249 - O_Lyso_87 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1254 - O_Lyso_87 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1255 - O_Lyso_87 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1257 - O_Lyso_87 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1262 - O_Lyso_87 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 681 1274 - O_Lyso_87 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1283 - O_Lyso_87 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 681 1284 - N_Lyso_88 CD1_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.955377e-01 8.283956e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 686 - N_Lyso_88 CD2_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.955377e-01 8.283956e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 687 - N_Lyso_88 CE1_Lyso_88 1 0.000000e+00 2.777168e-06 ; 0.344324 -2.777168e-06 2.692500e-06 2.490502e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 688 - N_Lyso_88 CE2_Lyso_88 1 0.000000e+00 2.777168e-06 ; 0.344324 -2.777168e-06 2.692500e-06 2.490502e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 689 - N_Lyso_88 CA_Lyso_89 1 0.000000e+00 4.357271e-06 ; 0.357493 -4.357271e-06 1.000000e+00 9.999158e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 682 695 - N_Lyso_88 CB_Lyso_89 1 2.120872e-03 1.464979e-05 ; 0.436401 7.676050e-02 6.962467e-01 1.565017e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 682 696 - N_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.304319e-06 ; 0.339010 -2.304319e-06 2.240000e-06 3.305173e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 697 - N_Lyso_88 OD1_Lyso_89 1 0.000000e+00 5.529931e-07 ; 0.300995 -5.529931e-07 8.657500e-06 2.031256e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 682 698 - N_Lyso_88 OD2_Lyso_89 1 0.000000e+00 5.529931e-07 ; 0.300995 -5.529931e-07 8.657500e-06 2.031256e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 682 699 - N_Lyso_88 C_Lyso_89 1 1.566182e-03 8.089295e-06 ; 0.415762 7.580780e-02 2.030927e-01 4.650458e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 682 700 - N_Lyso_88 N_Lyso_90 1 3.105636e-03 1.008942e-05 ; 0.384845 2.389874e-01 7.121884e-01 6.828752e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 682 702 - N_Lyso_88 CA_Lyso_90 1 1.099246e-02 1.198358e-04 ; 0.470885 2.520831e-01 4.314645e-01 3.206992e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 682 703 - N_Lyso_88 OG_Lyso_90 1 0.000000e+00 9.832711e-07 ; 0.315784 -9.832711e-07 8.853250e-05 2.165825e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 682 705 - N_Lyso_88 CA_Lyso_91 1 7.110584e-03 8.134008e-05 ; 0.474679 1.553982e-01 2.760792e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 682 709 - N_Lyso_88 CB_Lyso_91 1 7.290918e-03 4.853305e-05 ; 0.433720 2.738210e-01 2.761322e-01 2.324600e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 682 710 - N_Lyso_88 CG_Lyso_91 1 6.364729e-03 2.996943e-05 ; 0.409402 3.379258e-01 9.604685e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 682 711 - N_Lyso_88 CD1_Lyso_91 1 5.080794e-03 1.994748e-05 ; 0.397185 3.235304e-01 7.259621e-01 2.446400e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 682 712 - N_Lyso_88 CD2_Lyso_91 1 3.061677e-03 1.747128e-05 ; 0.422728 1.341325e-01 1.825763e-02 2.501150e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 682 713 - N_Lyso_88 CG_Lyso_96 1 0.000000e+00 5.002911e-06 ; 0.361633 -5.002911e-06 1.236900e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 682 750 - N_Lyso_88 CD_Lyso_96 1 0.000000e+00 4.933019e-06 ; 0.361210 -4.933019e-06 1.402575e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 682 751 - N_Lyso_88 CB_Lyso_118 1 0.000000e+00 8.908976e-06 ; 0.379448 -8.908976e-06 1.100000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 682 906 - N_Lyso_88 CD2_Lyso_118 1 0.000000e+00 4.463426e-06 ; 0.358211 -4.463426e-06 2.126500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 682 909 - N_Lyso_88 NE2_Lyso_122 1 0.000000e+00 2.016151e-06 ; 0.335256 -2.016151e-06 1.444575e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 682 945 - CA_Lyso_88 CE1_Lyso_88 1 0.000000e+00 2.085141e-05 ; 0.407313 -2.085141e-05 9.999972e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 688 - CA_Lyso_88 CE2_Lyso_88 1 0.000000e+00 2.085141e-05 ; 0.407313 -2.085141e-05 9.999972e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 689 - CA_Lyso_88 CZ_Lyso_88 1 0.000000e+00 1.558807e-05 ; 0.397557 -1.558807e-05 9.999809e-01 9.997556e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 690 - CA_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.073551e-05 ; 0.430690 -4.073551e-05 9.999970e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 696 - CA_Lyso_88 CG_Lyso_89 1 0.000000e+00 4.976534e-05 ; 0.437936 -4.976534e-05 4.005553e-01 7.714458e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 697 - CA_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.615774e-05 ; 0.415081 -2.615774e-05 6.550018e-02 2.972112e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 683 698 - CA_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.615774e-05 ; 0.415081 -2.615774e-05 6.550018e-02 2.972112e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 683 699 - CA_Lyso_88 C_Lyso_89 1 0.000000e+00 1.125506e-05 ; 0.386912 -1.125506e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 700 - CA_Lyso_88 O_Lyso_89 1 0.000000e+00 7.069208e-05 ; 0.450935 -7.069208e-05 3.492168e-02 7.560087e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 683 701 - CA_Lyso_88 N_Lyso_90 1 0.000000e+00 3.582689e-06 ; 0.351709 -3.582689e-06 9.999671e-01 4.978557e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 683 702 - CA_Lyso_88 CA_Lyso_90 1 0.000000e+00 2.366780e-05 ; 0.411636 -2.366780e-05 9.999618e-01 4.963302e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 703 - CA_Lyso_88 CB_Lyso_90 1 6.637484e-03 1.413270e-04 ; 0.526466 7.793311e-02 6.736091e-01 1.479998e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 704 - CA_Lyso_88 OG_Lyso_90 1 0.000000e+00 3.872012e-05 ; 0.428872 -3.872012e-05 1.978708e-02 4.930992e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 683 705 - CA_Lyso_88 C_Lyso_90 1 9.498032e-03 1.243835e-04 ; 0.485499 1.813195e-01 7.602714e-01 2.237285e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 706 - CA_Lyso_88 N_Lyso_91 1 5.506891e-03 2.535558e-05 ; 0.407876 2.990057e-01 9.991782e-01 2.982175e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 683 708 - CA_Lyso_88 CA_Lyso_91 1 1.053604e-02 1.048364e-04 ; 0.463773 2.647174e-01 1.000000e+00 5.813737e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 709 - CA_Lyso_88 CB_Lyso_91 1 4.301520e-03 1.728133e-05 ; 0.398712 2.676742e-01 9.999855e-01 5.488817e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 710 - CA_Lyso_88 CG_Lyso_91 1 2.782384e-03 8.144452e-06 ; 0.378217 2.376359e-01 9.999090e-01 9.842822e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 711 - CA_Lyso_88 CD1_Lyso_91 1 3.042645e-03 7.692154e-06 ; 0.369090 3.008809e-01 9.862585e-01 2.838215e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 712 - CA_Lyso_88 CD2_Lyso_91 1 1.077939e-02 1.137191e-04 ; 0.468317 2.554436e-01 5.107085e-01 3.555872e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 713 - CA_Lyso_88 C_Lyso_91 1 1.121639e-02 1.674641e-04 ; 0.496224 1.878126e-01 5.185304e-02 7.531725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 714 - CA_Lyso_88 O_Lyso_91 1 3.767762e-03 3.126138e-05 ; 0.449939 1.135269e-01 1.223009e-02 9.999750e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 683 715 - CA_Lyso_88 CA_Lyso_96 1 3.418375e-02 9.885911e-04 ; 0.554029 2.955036e-01 4.209463e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 748 - CA_Lyso_88 CB_Lyso_96 1 2.226244e-02 4.758734e-04 ; 0.526809 2.603719e-01 2.125882e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 749 - CA_Lyso_88 CG_Lyso_96 1 1.146204e-02 9.670896e-05 ; 0.451198 3.396229e-01 9.926934e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 750 - CA_Lyso_88 CD_Lyso_96 1 1.759337e-02 2.297035e-04 ; 0.485255 3.368762e-01 9.410653e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 751 - CA_Lyso_88 NE_Lyso_96 1 8.051579e-03 4.832297e-05 ; 0.426297 3.353888e-01 9.142353e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 683 752 - CA_Lyso_88 CZ_Lyso_96 1 1.424472e-02 1.536096e-04 ; 0.470032 3.302402e-01 8.271384e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 683 753 - CA_Lyso_88 NH1_Lyso_96 1 7.690197e-03 5.067324e-05 ; 0.432986 2.917670e-01 3.914458e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 683 754 - CA_Lyso_88 NH2_Lyso_96 1 7.690197e-03 5.067324e-05 ; 0.432986 2.917670e-01 3.914458e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 683 755 - CA_Lyso_88 CA_Lyso_99 1 0.000000e+00 1.082776e-04 ; 0.467245 -1.082776e-04 1.809250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 769 - CA_Lyso_88 CB_Lyso_99 1 1.626001e-02 3.005163e-04 ; 0.514191 2.199446e-01 9.685673e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 770 - CA_Lyso_88 CB_Lyso_118 1 0.000000e+00 4.878052e-05 ; 0.437207 -4.878052e-05 3.957000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 906 - CA_Lyso_88 CG_Lyso_118 1 0.000000e+00 8.822641e-05 ; 0.459339 -8.822641e-05 1.366875e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 683 907 - CA_Lyso_88 CD1_Lyso_118 1 0.000000e+00 3.339426e-05 ; 0.423616 -3.339426e-05 9.134250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 908 - CA_Lyso_88 CD2_Lyso_118 1 0.000000e+00 3.027130e-05 ; 0.420164 -3.027130e-05 2.179825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 909 - CA_Lyso_88 CD2_Lyso_121 1 0.000000e+00 4.313181e-05 ; 0.432746 -4.313181e-05 6.065000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 683 936 - CA_Lyso_88 CB_Lyso_122 1 0.000000e+00 6.716306e-05 ; 0.449015 -6.716306e-05 8.675000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 941 - CA_Lyso_88 CG_Lyso_122 1 0.000000e+00 4.896553e-05 ; 0.437345 -4.896553e-05 3.807750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 683 942 - CA_Lyso_88 NE2_Lyso_122 1 0.000000e+00 1.783554e-05 ; 0.402044 -1.783554e-05 1.187125e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 683 945 - CB_Lyso_88 CZ_Lyso_88 1 0.000000e+00 6.832427e-06 ; 0.371149 -6.832427e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 684 690 - CB_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.917341e-05 ; 0.418873 -2.917341e-05 9.999954e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 684 695 - CB_Lyso_88 CB_Lyso_89 1 0.000000e+00 1.780645e-05 ; 0.401990 -1.780645e-05 9.370970e-01 4.745571e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 684 696 - CB_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.685674e-05 ; 0.400158 -1.685674e-05 1.020854e-01 7.937529e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 684 697 - CB_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.016946e-05 ; 0.383656 -1.016946e-05 3.414232e-02 3.364389e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 684 698 - CB_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.016946e-05 ; 0.383656 -1.016946e-05 3.414232e-02 3.364389e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 684 699 - CB_Lyso_88 C_Lyso_89 1 0.000000e+00 9.713104e-05 ; 0.463034 -9.713104e-05 3.057424e-02 7.030564e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 684 700 - CB_Lyso_88 CA_Lyso_91 1 0.000000e+00 9.978800e-05 ; 0.464077 -9.978800e-05 3.226936e-02 1.032425e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 684 709 - CB_Lyso_88 CB_Lyso_91 1 1.155576e-02 1.555871e-04 ; 0.487748 2.145675e-01 4.399227e-01 6.781867e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 684 710 - CB_Lyso_88 CG_Lyso_91 1 1.086480e-02 1.369928e-04 ; 0.482443 2.154197e-01 7.129698e-01 1.081054e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 684 711 - CB_Lyso_88 CD1_Lyso_91 1 6.454924e-03 4.435862e-05 ; 0.436028 2.348250e-01 5.532500e-01 5.752007e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 712 - CB_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.418081e-05 ; 0.412372 -2.418081e-05 9.168872e-03 6.920990e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 713 - CB_Lyso_88 CA_Lyso_96 1 1.571244e-02 3.542421e-04 ; 0.531508 1.742318e-01 3.981838e-02 2.497375e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 684 748 - CB_Lyso_88 CB_Lyso_96 1 6.926130e-03 1.096774e-04 ; 0.501115 1.093463e-01 1.127521e-02 2.470700e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 684 749 - CB_Lyso_88 CG_Lyso_96 1 1.461526e-02 1.619947e-04 ; 0.472189 3.296496e-01 8.176940e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 684 750 - CB_Lyso_88 CD_Lyso_96 1 1.612618e-02 2.154582e-04 ; 0.487123 3.017450e-01 4.752649e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 684 751 - CB_Lyso_88 NE_Lyso_96 1 7.864656e-03 5.343770e-05 ; 0.435206 2.893688e-01 3.736096e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 684 752 - CB_Lyso_88 CZ_Lyso_96 1 9.423265e-03 8.385196e-05 ; 0.455217 2.647461e-01 2.314617e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 684 753 - CB_Lyso_88 NH1_Lyso_96 1 5.224721e-03 2.943879e-05 ; 0.421835 2.318175e-01 1.220103e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 684 754 - CB_Lyso_88 NH2_Lyso_96 1 5.224721e-03 2.943879e-05 ; 0.421835 2.318175e-01 1.220103e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 684 755 - CB_Lyso_88 CA_Lyso_99 1 0.000000e+00 5.341063e-05 ; 0.440523 -5.341063e-05 1.511750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 684 769 - CB_Lyso_88 CB_Lyso_99 1 9.623181e-03 1.208221e-04 ; 0.482101 1.916156e-01 5.583292e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 770 - CB_Lyso_88 CD_Lyso_100 1 0.000000e+00 1.880838e-05 ; 0.403828 -1.880838e-05 2.051250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 778 - CB_Lyso_88 CD1_Lyso_118 1 0.000000e+00 2.279827e-05 ; 0.410354 -2.279827e-05 2.077500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 908 - CB_Lyso_88 CD2_Lyso_118 1 0.000000e+00 1.725496e-05 ; 0.400937 -1.725496e-05 5.002750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 684 909 - CG_Lyso_88 OH_Lyso_88 1 0.000000e+00 1.309576e-06 ; 0.323416 -1.309576e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 685 691 - CG_Lyso_88 O_Lyso_88 1 0.000000e+00 1.833308e-06 ; 0.332611 -1.833308e-06 9.999979e-01 6.977288e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 685 693 - CG_Lyso_88 N_Lyso_89 1 0.000000e+00 4.580604e-06 ; 0.358985 -4.580604e-06 9.998586e-01 8.383668e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 685 694 - CG_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.421022e-05 ; 0.412414 -2.421022e-05 9.829348e-01 4.755526e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 685 695 - CG_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.903493e-06 ; 0.354232 -3.903493e-06 1.574655e-03 5.526182e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 696 - CG_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.617853e-06 ; 0.342633 -2.617853e-06 4.759750e-05 1.377269e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 685 697 - CG_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.865389e-07 ; 0.284948 -2.865389e-07 1.636100e-03 7.236480e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 685 698 - CG_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.865389e-07 ; 0.284948 -2.865389e-07 1.636100e-03 7.236480e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 685 699 - CG_Lyso_88 CA_Lyso_91 1 0.000000e+00 2.084102e-05 ; 0.407296 -2.084102e-05 2.601000e-05 5.918350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 685 709 - CG_Lyso_88 CB_Lyso_91 1 7.807293e-03 7.400769e-05 ; 0.460040 2.059037e-01 9.514220e-02 1.735850e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 710 - CG_Lyso_88 CG_Lyso_91 1 1.056755e-02 1.188711e-04 ; 0.473351 2.348616e-01 2.089120e-01 2.170460e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 685 711 - CG_Lyso_88 CD1_Lyso_91 1 5.307630e-03 2.847847e-05 ; 0.418411 2.473003e-01 1.963133e-01 1.601375e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 685 712 - CG_Lyso_88 CA_Lyso_96 1 1.418997e-02 1.780155e-04 ; 0.482036 2.827778e-01 3.286679e-01 2.261525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 685 748 - CG_Lyso_88 CB_Lyso_96 1 1.000911e-02 8.372340e-05 ; 0.450549 2.991466e-01 4.518477e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 749 - CG_Lyso_88 CG_Lyso_96 1 4.720145e-03 1.639339e-05 ; 0.389152 3.397675e-01 9.954888e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 750 - CG_Lyso_88 CD_Lyso_96 1 5.569735e-03 2.286801e-05 ; 0.400159 3.391413e-01 9.834415e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 751 - CG_Lyso_88 NE_Lyso_96 1 3.075224e-03 7.095141e-06 ; 0.363508 3.332211e-01 8.765006e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 685 752 - CG_Lyso_88 CZ_Lyso_96 1 4.770501e-03 1.757798e-05 ; 0.393007 3.236675e-01 7.278993e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 685 753 - CG_Lyso_88 NH1_Lyso_96 1 3.077540e-03 8.946972e-06 ; 0.377786 2.646496e-01 2.310279e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 685 754 - CG_Lyso_88 NH2_Lyso_96 1 3.077540e-03 8.946972e-06 ; 0.377786 2.646496e-01 2.310279e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 685 755 - CG_Lyso_88 CB_Lyso_99 1 5.360302e-03 4.563860e-05 ; 0.451881 1.573933e-01 2.870002e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 685 770 - CG_Lyso_88 CG1_Lyso_100 1 0.000000e+00 9.955850e-06 ; 0.382977 -9.955850e-06 3.067750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 685 776 - CG_Lyso_88 CD_Lyso_100 1 0.000000e+00 4.944014e-06 ; 0.361277 -4.944014e-06 9.915400e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 685 778 - CD1_Lyso_88 C_Lyso_88 1 0.000000e+00 1.745444e-06 ; 0.331252 -1.745444e-06 1.000000e+00 8.964475e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 692 - CD1_Lyso_88 O_Lyso_88 1 0.000000e+00 3.677153e-06 ; 0.352473 -3.677153e-06 9.666903e-01 2.707970e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 686 693 - CD1_Lyso_88 N_Lyso_89 1 0.000000e+00 5.842612e-06 ; 0.366340 -5.842612e-06 5.018103e-01 3.836391e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 694 - CD1_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.384174e-05 ; 0.393640 -1.384174e-05 4.826129e-01 3.018593e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 695 - CD1_Lyso_88 CB_Lyso_89 1 0.000000e+00 1.727527e-05 ; 0.400976 -1.727527e-05 5.780645e-02 6.308909e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 696 - CD1_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.961614e-05 ; 0.419399 -2.961614e-05 2.394091e-02 1.969656e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 697 - CD1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 4.208111e-06 ; 0.356457 -4.208111e-06 2.870060e-02 1.171964e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 686 698 - CD1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 4.208111e-06 ; 0.356457 -4.208111e-06 2.870060e-02 1.171964e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 686 699 - CD1_Lyso_88 C_Lyso_89 1 0.000000e+00 3.900021e-06 ; 0.354206 -3.900021e-06 2.959750e-05 1.286271e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 700 - CD1_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.744062e-05 ; 0.401295 -1.744062e-05 1.794950e-04 1.657845e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 709 - CD1_Lyso_88 CB_Lyso_91 1 7.465121e-03 6.195334e-05 ; 0.449957 2.248791e-01 1.103426e-01 1.391985e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 710 - CD1_Lyso_88 CG_Lyso_91 1 6.247379e-03 5.668015e-05 ; 0.456691 1.721491e-01 1.600949e-01 5.630857e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 711 - CD1_Lyso_88 CD1_Lyso_91 1 2.220359e-03 6.015967e-06 ; 0.373377 2.048713e-01 2.068850e-01 3.851115e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 712 - CD1_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.629463e-05 ; 0.415262 -2.629463e-05 5.714460e-03 3.579980e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 713 - CD1_Lyso_88 N_Lyso_96 1 0.000000e+00 2.834830e-06 ; 0.344914 -2.834830e-06 4.007500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 747 - CD1_Lyso_88 CA_Lyso_96 1 5.579345e-03 2.549152e-05 ; 0.407351 3.052887e-01 5.091694e-01 1.249725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 748 - CD1_Lyso_88 CB_Lyso_96 1 4.370122e-03 1.516982e-05 ; 0.389118 3.147362e-01 6.118526e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 749 - CD1_Lyso_88 CG_Lyso_96 1 2.507230e-03 4.652364e-06 ; 0.350547 3.377962e-01 9.580515e-01 1.247875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 750 - CD1_Lyso_88 CD_Lyso_96 1 3.510866e-03 9.080394e-06 ; 0.370494 3.393624e-01 9.876782e-01 1.250750e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 751 - CD1_Lyso_88 NE_Lyso_96 1 1.715898e-03 2.233116e-06 ; 0.330423 3.296187e-01 8.172028e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 752 - CD1_Lyso_88 CZ_Lyso_96 1 1.702305e-03 2.294455e-06 ; 0.332359 3.157442e-01 6.239633e-01 3.367500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 753 - CD1_Lyso_88 NH1_Lyso_96 1 1.379450e-03 1.635189e-06 ; 0.325320 2.909270e-01 3.851032e-01 6.248500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 754 - CD1_Lyso_88 NH2_Lyso_96 1 1.379450e-03 1.635189e-06 ; 0.325320 2.909270e-01 3.851032e-01 6.248500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 755 - CD1_Lyso_88 C_Lyso_96 1 4.457398e-03 2.595649e-05 ; 0.424158 1.913625e-01 5.555883e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 756 - CD1_Lyso_88 O_Lyso_96 1 2.205301e-03 6.694325e-06 ; 0.380516 1.816222e-01 4.597227e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 686 757 - CD1_Lyso_88 CA_Lyso_99 1 1.075110e-02 1.369954e-04 ; 0.483291 2.109306e-01 8.128418e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 769 - CD1_Lyso_88 CB_Lyso_99 1 3.527274e-03 1.089726e-05 ; 0.381633 2.854309e-01 3.460692e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 770 - CD1_Lyso_88 C_Lyso_99 1 0.000000e+00 3.791945e-06 ; 0.353377 -3.791945e-06 6.457500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 686 771 - CD1_Lyso_88 N_Lyso_100 1 0.000000e+00 2.692092e-06 ; 0.343432 -2.692092e-06 7.492500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 686 773 - CD1_Lyso_88 CA_Lyso_100 1 0.000000e+00 1.794951e-05 ; 0.402258 -1.794951e-05 1.125250e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 774 - CD1_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.515085e-05 ; 0.396616 -1.515085e-05 4.644425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 686 775 - CD1_Lyso_88 CG1_Lyso_100 1 8.037585e-03 6.462547e-05 ; 0.447589 2.499122e-01 1.734628e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 686 776 - CD1_Lyso_88 CG2_Lyso_100 1 0.000000e+00 1.042710e-05 ; 0.384456 -1.042710e-05 4.625000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 777 - CD1_Lyso_88 CD_Lyso_100 1 5.661323e-03 3.531139e-05 ; 0.429042 2.269139e-01 1.109137e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 778 - CD1_Lyso_88 CD2_Lyso_118 1 0.000000e+00 8.148092e-06 ; 0.376636 -8.148092e-06 1.121250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 686 909 - CD2_Lyso_88 C_Lyso_88 1 0.000000e+00 1.745444e-06 ; 0.331252 -1.745444e-06 1.000000e+00 8.964475e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 692 - CD2_Lyso_88 O_Lyso_88 1 0.000000e+00 3.677153e-06 ; 0.352473 -3.677153e-06 9.666903e-01 2.707970e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 687 693 - CD2_Lyso_88 N_Lyso_89 1 0.000000e+00 5.842612e-06 ; 0.366340 -5.842612e-06 5.018103e-01 3.836391e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 694 - CD2_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.384174e-05 ; 0.393640 -1.384174e-05 4.826129e-01 3.018593e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 695 - CD2_Lyso_88 CB_Lyso_89 1 0.000000e+00 1.727527e-05 ; 0.400976 -1.727527e-05 5.780645e-02 6.308909e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 696 - CD2_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.961614e-05 ; 0.419399 -2.961614e-05 2.394091e-02 1.969656e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 697 - CD2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 4.208111e-06 ; 0.356457 -4.208111e-06 2.870060e-02 1.171964e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 687 698 - CD2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 4.208111e-06 ; 0.356457 -4.208111e-06 2.870060e-02 1.171964e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 687 699 - CD2_Lyso_88 C_Lyso_89 1 0.000000e+00 3.900021e-06 ; 0.354206 -3.900021e-06 2.959750e-05 1.286271e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 700 - CD2_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.744062e-05 ; 0.401295 -1.744062e-05 1.794950e-04 1.657845e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 709 - CD2_Lyso_88 CB_Lyso_91 1 7.465121e-03 6.195334e-05 ; 0.449957 2.248791e-01 1.103426e-01 1.391985e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 710 - CD2_Lyso_88 CG_Lyso_91 1 6.247379e-03 5.668015e-05 ; 0.456691 1.721491e-01 1.600949e-01 5.630857e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 711 - CD2_Lyso_88 CD1_Lyso_91 1 2.220359e-03 6.015967e-06 ; 0.373377 2.048713e-01 2.068850e-01 3.851115e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 712 - CD2_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.629463e-05 ; 0.415262 -2.629463e-05 5.714460e-03 3.579980e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 713 - CD2_Lyso_88 N_Lyso_96 1 0.000000e+00 2.834830e-06 ; 0.344914 -2.834830e-06 4.007500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 747 - CD2_Lyso_88 CA_Lyso_96 1 5.579345e-03 2.549152e-05 ; 0.407351 3.052887e-01 5.091694e-01 1.249725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 748 - CD2_Lyso_88 CB_Lyso_96 1 4.370122e-03 1.516982e-05 ; 0.389118 3.147362e-01 6.118526e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 749 - CD2_Lyso_88 CG_Lyso_96 1 2.507230e-03 4.652364e-06 ; 0.350547 3.377962e-01 9.580515e-01 1.247875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 750 - CD2_Lyso_88 CD_Lyso_96 1 3.510866e-03 9.080394e-06 ; 0.370494 3.393624e-01 9.876782e-01 1.250750e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 751 - CD2_Lyso_88 NE_Lyso_96 1 1.715898e-03 2.233116e-06 ; 0.330423 3.296187e-01 8.172028e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 752 - CD2_Lyso_88 CZ_Lyso_96 1 1.702305e-03 2.294455e-06 ; 0.332359 3.157442e-01 6.239633e-01 3.367500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 753 - CD2_Lyso_88 NH1_Lyso_96 1 1.379450e-03 1.635189e-06 ; 0.325320 2.909270e-01 3.851032e-01 6.248500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 754 - CD2_Lyso_88 NH2_Lyso_96 1 1.379450e-03 1.635189e-06 ; 0.325320 2.909270e-01 3.851032e-01 6.248500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 755 - CD2_Lyso_88 C_Lyso_96 1 4.457398e-03 2.595649e-05 ; 0.424158 1.913625e-01 5.555883e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 756 - CD2_Lyso_88 O_Lyso_96 1 2.205301e-03 6.694325e-06 ; 0.380516 1.816222e-01 4.597227e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 687 757 - CD2_Lyso_88 CA_Lyso_99 1 1.075110e-02 1.369954e-04 ; 0.483291 2.109306e-01 8.128418e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 769 - CD2_Lyso_88 CB_Lyso_99 1 3.527274e-03 1.089726e-05 ; 0.381633 2.854309e-01 3.460692e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 770 - CD2_Lyso_88 C_Lyso_99 1 0.000000e+00 3.791945e-06 ; 0.353377 -3.791945e-06 6.457500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 687 771 - CD2_Lyso_88 N_Lyso_100 1 0.000000e+00 2.692092e-06 ; 0.343432 -2.692092e-06 7.492500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 687 773 - CD2_Lyso_88 CA_Lyso_100 1 0.000000e+00 1.794951e-05 ; 0.402258 -1.794951e-05 1.125250e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 774 - CD2_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.515085e-05 ; 0.396616 -1.515085e-05 4.644425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 687 775 - CD2_Lyso_88 CG1_Lyso_100 1 8.037585e-03 6.462547e-05 ; 0.447589 2.499122e-01 1.734628e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 687 776 - CD2_Lyso_88 CG2_Lyso_100 1 0.000000e+00 1.042710e-05 ; 0.384456 -1.042710e-05 4.625000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 777 - CD2_Lyso_88 CD_Lyso_100 1 5.661323e-03 3.531139e-05 ; 0.429042 2.269139e-01 1.109137e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 778 - CD2_Lyso_88 CD2_Lyso_118 1 0.000000e+00 8.148092e-06 ; 0.376636 -8.148092e-06 1.121250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 687 909 - CE1_Lyso_88 C_Lyso_88 1 0.000000e+00 2.458136e-06 ; 0.340840 -2.458136e-06 5.593797e-01 2.294903e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 688 692 - CE1_Lyso_88 O_Lyso_88 1 0.000000e+00 2.114035e-06 ; 0.336583 -2.114035e-06 2.512295e-01 6.860761e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 688 693 - CE1_Lyso_88 N_Lyso_89 1 0.000000e+00 8.501303e-06 ; 0.377970 -8.501303e-06 3.743622e-02 9.992208e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 694 - CE1_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.312410e-05 ; 0.410839 -2.312410e-05 1.358845e-01 1.254019e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 695 - CE1_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.745871e-06 ; 0.360047 -4.745871e-06 4.997850e-04 2.805159e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 696 - CE1_Lyso_88 CG_Lyso_89 1 0.000000e+00 3.132170e-06 ; 0.347793 -3.132170e-06 4.218125e-04 1.150438e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 688 697 - CE1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.257980e-06 ; 0.322334 -1.257980e-06 4.178592e-03 7.864237e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 688 698 - CE1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.257980e-06 ; 0.322334 -1.257980e-06 4.178592e-03 7.864237e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 688 699 - CE1_Lyso_88 CB_Lyso_91 1 2.837153e-03 2.759228e-05 ; 0.462009 7.293199e-02 9.743172e-03 2.359327e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 710 - CE1_Lyso_88 CG_Lyso_91 1 0.000000e+00 5.149785e-05 ; 0.439187 -5.149785e-05 2.018365e-02 1.167866e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 711 - CE1_Lyso_88 CD1_Lyso_91 1 2.277398e-03 1.162665e-05 ; 0.414957 1.115226e-01 6.640042e-02 7.592062e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 688 712 - CE1_Lyso_88 CD2_Lyso_91 1 0.000000e+00 4.401275e-06 ; 0.357793 -4.401275e-06 1.821357e-03 7.344192e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 688 713 - CE1_Lyso_88 C_Lyso_95 1 0.000000e+00 5.952046e-06 ; 0.366907 -5.952046e-06 2.650000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 688 745 - CE1_Lyso_88 N_Lyso_96 1 0.000000e+00 1.663902e-06 ; 0.329934 -1.663902e-06 6.794525e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 747 - CE1_Lyso_88 CA_Lyso_96 1 2.949464e-03 6.911446e-06 ; 0.364450 3.146714e-01 6.110815e-01 1.897500e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 748 - CE1_Lyso_88 CB_Lyso_96 1 1.890809e-03 2.709342e-06 ; 0.335765 3.298917e-01 8.215524e-01 1.573000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 749 - CE1_Lyso_88 CG_Lyso_96 1 1.616774e-03 1.928920e-06 ; 0.325670 3.387851e-01 9.766520e-01 1.249675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 750 - CE1_Lyso_88 CD_Lyso_96 1 1.709528e-03 2.149324e-06 ; 0.328527 3.399307e-01 9.986535e-01 1.250925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 751 - CE1_Lyso_88 NE_Lyso_96 1 1.334172e-03 1.337883e-06 ; 0.316374 3.326180e-01 8.662813e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 752 - CE1_Lyso_88 CZ_Lyso_96 1 1.243301e-03 1.206263e-06 ; 0.314638 3.203693e-01 6.826823e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 688 753 - CE1_Lyso_88 NH1_Lyso_96 1 1.135308e-03 1.076225e-06 ; 0.313424 2.994086e-01 4.541558e-01 6.249750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 754 - CE1_Lyso_88 NH2_Lyso_96 1 1.135308e-03 1.076225e-06 ; 0.313424 2.994086e-01 4.541558e-01 6.249750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 755 - CE1_Lyso_88 C_Lyso_96 1 3.690821e-03 1.202572e-05 ; 0.385033 2.831880e-01 3.312999e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 688 756 - CE1_Lyso_88 O_Lyso_96 1 1.643111e-03 2.436623e-06 ; 0.337692 2.770035e-01 2.937606e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 688 757 - CE1_Lyso_88 N_Lyso_97 1 0.000000e+00 2.079604e-06 ; 0.336123 -2.079604e-06 1.098300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 758 - CE1_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.595248e-05 ; 0.398323 -1.595248e-05 3.094425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 759 - CE1_Lyso_88 CA_Lyso_99 1 1.034333e-02 1.195166e-04 ; 0.475475 2.237859e-01 1.043684e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 769 - CE1_Lyso_88 CB_Lyso_99 1 3.481565e-03 1.123036e-05 ; 0.384388 2.698331e-01 2.555285e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 688 770 - CE1_Lyso_88 N_Lyso_100 1 1.899605e-03 8.658870e-06 ; 0.407192 1.041851e-01 1.019853e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 688 773 - CE1_Lyso_88 CA_Lyso_100 1 1.006910e-02 1.348753e-04 ; 0.487331 1.879270e-01 5.196852e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 774 - CE1_Lyso_88 CB_Lyso_100 1 1.202175e-02 1.469696e-04 ; 0.479965 2.458373e-01 1.602486e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 688 775 - CE1_Lyso_88 CG1_Lyso_100 1 3.544615e-03 1.040733e-05 ; 0.378409 3.018135e-01 4.758987e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 688 776 - CE1_Lyso_88 CG2_Lyso_100 1 0.000000e+00 6.055361e-06 ; 0.367433 -6.055361e-06 2.094700e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 688 777 - CE1_Lyso_88 CD_Lyso_100 1 3.070215e-03 7.844958e-06 ; 0.369746 3.003910e-01 4.629152e-01 2.508600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 688 778 - CE2_Lyso_88 C_Lyso_88 1 0.000000e+00 2.458136e-06 ; 0.340840 -2.458136e-06 5.593797e-01 2.294903e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 689 692 - CE2_Lyso_88 O_Lyso_88 1 0.000000e+00 2.114035e-06 ; 0.336583 -2.114035e-06 2.512295e-01 6.860761e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 689 693 - CE2_Lyso_88 N_Lyso_89 1 0.000000e+00 8.501303e-06 ; 0.377970 -8.501303e-06 3.743622e-02 9.992208e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 694 - CE2_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.312410e-05 ; 0.410839 -2.312410e-05 1.358845e-01 1.254019e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 695 - CE2_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.745871e-06 ; 0.360047 -4.745871e-06 4.997850e-04 2.805159e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 696 - CE2_Lyso_88 CG_Lyso_89 1 0.000000e+00 3.132170e-06 ; 0.347793 -3.132170e-06 4.218125e-04 1.150438e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 689 697 - CE2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.257980e-06 ; 0.322334 -1.257980e-06 4.178592e-03 7.864237e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 689 698 - CE2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.257980e-06 ; 0.322334 -1.257980e-06 4.178592e-03 7.864237e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 689 699 - CE2_Lyso_88 CB_Lyso_91 1 2.837153e-03 2.759228e-05 ; 0.462009 7.293199e-02 9.743172e-03 2.359327e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 710 - CE2_Lyso_88 CG_Lyso_91 1 0.000000e+00 5.149785e-05 ; 0.439187 -5.149785e-05 2.018365e-02 1.167866e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 711 - CE2_Lyso_88 CD1_Lyso_91 1 2.277398e-03 1.162665e-05 ; 0.414957 1.115226e-01 6.640042e-02 7.592062e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 689 712 - CE2_Lyso_88 CD2_Lyso_91 1 0.000000e+00 4.401275e-06 ; 0.357793 -4.401275e-06 1.821357e-03 7.344192e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 689 713 - CE2_Lyso_88 C_Lyso_95 1 0.000000e+00 5.952046e-06 ; 0.366907 -5.952046e-06 2.650000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 689 745 - CE2_Lyso_88 N_Lyso_96 1 0.000000e+00 1.663902e-06 ; 0.329934 -1.663902e-06 6.794525e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 747 - CE2_Lyso_88 CA_Lyso_96 1 2.949464e-03 6.911446e-06 ; 0.364450 3.146714e-01 6.110815e-01 1.897500e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 748 - CE2_Lyso_88 CB_Lyso_96 1 1.890809e-03 2.709342e-06 ; 0.335765 3.298917e-01 8.215524e-01 1.573000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 749 - CE2_Lyso_88 CG_Lyso_96 1 1.616774e-03 1.928920e-06 ; 0.325670 3.387851e-01 9.766520e-01 1.249675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 750 - CE2_Lyso_88 CD_Lyso_96 1 1.709528e-03 2.149324e-06 ; 0.328527 3.399307e-01 9.986535e-01 1.250925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 751 - CE2_Lyso_88 NE_Lyso_96 1 1.334172e-03 1.337883e-06 ; 0.316374 3.326180e-01 8.662813e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 752 - CE2_Lyso_88 CZ_Lyso_96 1 1.243301e-03 1.206263e-06 ; 0.314638 3.203693e-01 6.826823e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 689 753 - CE2_Lyso_88 NH1_Lyso_96 1 1.135308e-03 1.076225e-06 ; 0.313424 2.994086e-01 4.541558e-01 6.249750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 754 - CE2_Lyso_88 NH2_Lyso_96 1 1.135308e-03 1.076225e-06 ; 0.313424 2.994086e-01 4.541558e-01 6.249750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 755 - CE2_Lyso_88 C_Lyso_96 1 3.690821e-03 1.202572e-05 ; 0.385033 2.831880e-01 3.312999e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 689 756 - CE2_Lyso_88 O_Lyso_96 1 1.643111e-03 2.436623e-06 ; 0.337692 2.770035e-01 2.937606e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 689 757 - CE2_Lyso_88 N_Lyso_97 1 0.000000e+00 2.079604e-06 ; 0.336123 -2.079604e-06 1.098300e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 758 - CE2_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.595248e-05 ; 0.398323 -1.595248e-05 3.094425e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 759 - CE2_Lyso_88 CA_Lyso_99 1 1.034333e-02 1.195166e-04 ; 0.475475 2.237859e-01 1.043684e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 769 - CE2_Lyso_88 CB_Lyso_99 1 3.481565e-03 1.123036e-05 ; 0.384388 2.698331e-01 2.555285e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 689 770 - CE2_Lyso_88 N_Lyso_100 1 1.899605e-03 8.658870e-06 ; 0.407192 1.041851e-01 1.019853e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 689 773 - CE2_Lyso_88 CA_Lyso_100 1 1.006910e-02 1.348753e-04 ; 0.487331 1.879270e-01 5.196852e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 774 - CE2_Lyso_88 CB_Lyso_100 1 1.202175e-02 1.469696e-04 ; 0.479965 2.458373e-01 1.602486e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 689 775 - CE2_Lyso_88 CG1_Lyso_100 1 3.544615e-03 1.040733e-05 ; 0.378409 3.018135e-01 4.758987e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 689 776 - CE2_Lyso_88 CG2_Lyso_100 1 0.000000e+00 6.055361e-06 ; 0.367433 -6.055361e-06 2.094700e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 689 777 - CE2_Lyso_88 CD_Lyso_100 1 3.070215e-03 7.844958e-06 ; 0.369746 3.003910e-01 4.629152e-01 2.508600e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 689 778 - CZ_Lyso_88 C_Lyso_88 1 0.000000e+00 3.093616e-06 ; 0.347434 -3.093616e-06 3.640998e-02 2.639138e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 690 692 - CZ_Lyso_88 O_Lyso_88 1 0.000000e+00 4.780815e-06 ; 0.360268 -4.780815e-06 5.427405e-03 1.655669e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 690 693 - CZ_Lyso_88 CA_Lyso_89 1 0.000000e+00 9.839440e-06 ; 0.382602 -9.839440e-06 5.291125e-04 4.674141e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 695 - CZ_Lyso_88 CB_Lyso_91 1 0.000000e+00 1.175365e-05 ; 0.388312 -1.175365e-05 1.514750e-05 4.337010e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 690 710 - CZ_Lyso_88 CG_Lyso_91 1 0.000000e+00 1.334472e-05 ; 0.392442 -1.334472e-05 6.763500e-05 1.488202e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 711 - CZ_Lyso_88 CD1_Lyso_91 1 0.000000e+00 2.066083e-06 ; 0.335940 -2.066083e-06 2.182005e-03 1.133113e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 690 712 - CZ_Lyso_88 CD2_Lyso_91 1 0.000000e+00 5.723516e-06 ; 0.365711 -5.723516e-06 2.303000e-05 8.730790e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 690 713 - CZ_Lyso_88 CA_Lyso_96 1 6.629715e-03 3.350112e-05 ; 0.414248 3.279974e-01 7.918411e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 748 - CZ_Lyso_88 CB_Lyso_96 1 2.486647e-03 4.567718e-06 ; 0.349957 3.384301e-01 9.699345e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 690 749 - CZ_Lyso_88 CG_Lyso_96 1 1.840805e-03 2.492206e-06 ; 0.332605 3.399160e-01 9.983676e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 690 750 - CZ_Lyso_88 CD_Lyso_96 1 1.449835e-03 1.545603e-06 ; 0.319617 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 690 751 - CZ_Lyso_88 NE_Lyso_96 1 1.755357e-03 2.284283e-06 ; 0.330418 3.372259e-01 9.474851e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 690 752 - CZ_Lyso_88 CZ_Lyso_96 1 2.060345e-03 3.200279e-06 ; 0.340310 3.316135e-01 8.495241e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 690 753 - CZ_Lyso_88 NH1_Lyso_96 1 1.603239e-03 2.149970e-06 ; 0.332077 2.988852e-01 4.495566e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 690 754 - CZ_Lyso_88 NH2_Lyso_96 1 1.603239e-03 2.149970e-06 ; 0.332077 2.988852e-01 4.495566e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 690 755 - CZ_Lyso_88 C_Lyso_96 1 5.291458e-03 2.809988e-05 ; 0.417691 2.491072e-01 1.707688e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 690 756 - CZ_Lyso_88 O_Lyso_96 1 2.517746e-03 7.448598e-06 ; 0.378888 2.127596e-01 8.422718e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 690 757 - CZ_Lyso_88 CA_Lyso_99 1 0.000000e+00 1.772340e-05 ; 0.401833 -1.772340e-05 1.261800e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 769 - CZ_Lyso_88 CB_Lyso_99 1 3.806440e-03 3.020728e-05 ; 0.446614 1.199130e-01 1.384716e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 690 770 - CZ_Lyso_88 N_Lyso_100 1 0.000000e+00 2.524912e-06 ; 0.341602 -2.524912e-06 1.559250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 690 773 - CZ_Lyso_88 CA_Lyso_100 1 0.000000e+00 1.370951e-05 ; 0.393325 -1.370951e-05 9.638650e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 774 - CZ_Lyso_88 CB_Lyso_100 1 8.910407e-03 1.103241e-04 ; 0.480982 1.799139e-01 4.447026e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 690 775 - CZ_Lyso_88 CG1_Lyso_100 1 5.529926e-03 2.393904e-05 ; 0.403705 3.193537e-01 6.693315e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 690 776 - CZ_Lyso_88 CG2_Lyso_100 1 0.000000e+00 5.991647e-06 ; 0.367109 -5.991647e-06 2.289975e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 690 777 - CZ_Lyso_88 CD_Lyso_100 1 4.878217e-03 1.844293e-05 ; 0.394695 3.225762e-01 7.126161e-01 4.998825e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 690 778 - OH_Lyso_88 CA_Lyso_96 1 4.929896e-03 1.973636e-05 ; 0.398479 3.078565e-01 5.352386e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 691 748 - OH_Lyso_88 CB_Lyso_96 1 1.815841e-03 2.488151e-06 ; 0.333273 3.312983e-01 8.443333e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 691 749 - OH_Lyso_88 CG_Lyso_96 1 2.515582e-03 4.718628e-06 ; 0.351180 3.352752e-01 9.122180e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 691 750 - OH_Lyso_88 CD_Lyso_96 1 1.756396e-03 2.269340e-06 ; 0.330025 3.398483e-01 9.970549e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 691 751 - OH_Lyso_88 NE_Lyso_96 1 2.332094e-03 4.707410e-06 ; 0.355500 2.888352e-01 3.697535e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 691 752 - OH_Lyso_88 CZ_Lyso_96 1 2.233517e-03 4.376784e-06 ; 0.353748 2.849465e-01 3.428245e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 691 753 - OH_Lyso_88 NH1_Lyso_96 1 8.675968e-04 7.375820e-07 ; 0.307786 2.551324e-01 1.919955e-01 1.248900e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 691 754 - OH_Lyso_88 NH2_Lyso_96 1 8.675968e-04 7.375820e-07 ; 0.307786 2.551324e-01 1.919955e-01 1.248900e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 691 755 - OH_Lyso_88 C_Lyso_96 1 2.611881e-03 7.170499e-06 ; 0.374196 2.378468e-01 1.371873e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 691 756 - OH_Lyso_88 O_Lyso_96 1 1.158298e-03 1.591793e-06 ; 0.333435 2.107144e-01 8.094315e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 691 757 - OH_Lyso_88 N_Lyso_97 1 0.000000e+00 8.150841e-07 ; 0.310885 -8.150841e-07 2.943125e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 691 758 - OH_Lyso_88 CA_Lyso_97 1 0.000000e+00 5.988492e-06 ; 0.367093 -5.988492e-06 1.004995e-03 2.491025e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 691 759 - OH_Lyso_88 CA_Lyso_99 1 0.000000e+00 7.406629e-06 ; 0.373653 -7.406629e-06 1.959950e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 691 769 - OH_Lyso_88 CB_Lyso_99 1 0.000000e+00 2.367808e-06 ; 0.339778 -2.367808e-06 5.327875e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 691 770 - OH_Lyso_88 C_Lyso_99 1 0.000000e+00 1.742257e-06 ; 0.331202 -1.742257e-06 4.162250e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 691 771 - OH_Lyso_88 N_Lyso_100 1 0.000000e+00 8.837795e-07 ; 0.312989 -8.837795e-07 1.483200e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 691 773 - OH_Lyso_88 CB_Lyso_100 1 4.706004e-03 2.355044e-05 ; 0.413578 2.350961e-01 1.300423e-01 2.467550e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 691 775 - OH_Lyso_88 CG1_Lyso_100 1 1.419280e-03 1.586727e-06 ; 0.322161 3.173757e-01 6.440768e-01 4.845025e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 691 776 - OH_Lyso_88 CG2_Lyso_100 1 0.000000e+00 2.391638e-06 ; 0.340062 -2.391638e-06 4.938675e-04 2.498375e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 691 777 - OH_Lyso_88 CD_Lyso_100 1 1.413603e-03 1.548607e-06 ; 0.321072 3.225922e-01 7.128379e-01 4.997650e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 691 778 - C_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.327357e-05 ; 0.392267 -1.327357e-05 5.871611e-01 9.211399e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 692 697 - C_Lyso_88 OD1_Lyso_89 1 0.000000e+00 7.089838e-06 ; 0.372294 -7.089838e-06 1.603244e-01 3.561515e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 692 698 - C_Lyso_88 OD2_Lyso_89 1 0.000000e+00 7.089838e-06 ; 0.372294 -7.089838e-06 1.603244e-01 3.561515e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 692 699 - C_Lyso_88 O_Lyso_89 1 0.000000e+00 6.834654e-06 ; 0.371159 -6.834654e-06 9.950720e-01 9.447994e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 692 701 - C_Lyso_88 N_Lyso_90 1 0.000000e+00 9.271053e-07 ; 0.314239 -9.271053e-07 9.999977e-01 9.819111e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 692 702 - C_Lyso_88 CA_Lyso_90 1 0.000000e+00 4.399808e-06 ; 0.357783 -4.399808e-06 9.999986e-01 8.950396e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 692 703 - C_Lyso_88 CB_Lyso_90 1 0.000000e+00 1.474208e-05 ; 0.395713 -1.474208e-05 5.007659e-01 2.587306e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 692 704 - C_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.470084e-06 ; 0.326547 -1.470084e-06 4.401750e-05 7.702308e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 692 705 - C_Lyso_88 C_Lyso_90 1 3.070510e-03 1.470728e-05 ; 0.410570 1.602613e-01 9.771323e-01 4.330554e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 692 706 - C_Lyso_88 N_Lyso_91 1 1.610468e-03 2.422135e-06 ; 0.338486 2.676983e-01 9.995024e-01 5.483600e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 692 708 - C_Lyso_88 CA_Lyso_91 1 5.470436e-03 2.794982e-05 ; 0.415011 2.676732e-01 9.994923e-01 5.486225e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 692 709 - C_Lyso_88 CB_Lyso_91 1 4.014094e-03 1.414681e-05 ; 0.390102 2.847454e-01 9.969926e-01 3.926550e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 692 710 - C_Lyso_88 CG_Lyso_91 1 4.266176e-03 1.815988e-05 ; 0.402574 2.505559e-01 9.818006e-01 7.517490e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 692 711 - C_Lyso_88 CD1_Lyso_91 1 6.497962e-03 3.628104e-05 ; 0.421196 2.909475e-01 5.189210e-01 1.811520e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 692 712 - C_Lyso_88 CD2_Lyso_91 1 3.822795e-03 3.169878e-05 ; 0.449894 1.152549e-01 1.788296e-02 1.901555e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 692 713 - C_Lyso_88 C_Lyso_91 1 5.293216e-03 3.551565e-05 ; 0.434294 1.972239e-01 6.226623e-02 1.952925e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 692 714 - C_Lyso_88 O_Lyso_91 1 3.032503e-03 1.045249e-05 ; 0.388660 2.199494e-01 9.686571e-02 6.166775e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 692 715 - C_Lyso_88 CA_Lyso_96 1 0.000000e+00 2.316244e-05 ; 0.410896 -2.316244e-05 8.025000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 692 748 - C_Lyso_88 CB_Lyso_96 1 0.000000e+00 8.463776e-06 ; 0.377830 -8.463776e-06 1.456150e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 692 749 - C_Lyso_88 CG_Lyso_96 1 8.420037e-03 5.397973e-05 ; 0.431009 3.283502e-01 7.972914e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 692 750 - C_Lyso_88 CD_Lyso_96 1 9.153053e-03 6.431372e-05 ; 0.437646 3.256629e-01 7.566992e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 692 751 - C_Lyso_88 NE_Lyso_96 1 2.580191e-03 4.945074e-06 ; 0.352441 3.365666e-01 9.354165e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 692 752 - C_Lyso_88 CZ_Lyso_96 1 4.125147e-03 1.262061e-05 ; 0.381013 3.370843e-01 9.448797e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 692 753 - C_Lyso_88 NH1_Lyso_96 1 1.334740e-03 1.476363e-06 ; 0.321588 3.016754e-01 4.746220e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 692 754 - C_Lyso_88 NH2_Lyso_96 1 1.334740e-03 1.476363e-06 ; 0.321588 3.016754e-01 4.746220e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 692 755 - O_Lyso_88 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 693 - O_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.143319e-05 ; 0.421485 -3.143319e-05 1.000000e+00 9.999899e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 696 - O_Lyso_88 CG_Lyso_89 1 0.000000e+00 8.749127e-07 ; 0.312726 -8.749127e-07 1.840555e-03 2.183878e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 693 697 - O_Lyso_88 OD1_Lyso_89 1 0.000000e+00 4.628918e-05 ; 0.435301 -4.628918e-05 1.280647e-01 3.338574e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 693 698 - O_Lyso_88 OD2_Lyso_89 1 0.000000e+00 4.628918e-05 ; 0.435301 -4.628918e-05 1.280647e-01 3.338574e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 693 699 - O_Lyso_88 C_Lyso_89 1 0.000000e+00 5.403651e-07 ; 0.300417 -5.403651e-07 9.999978e-01 9.971564e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 693 700 - O_Lyso_88 O_Lyso_89 1 0.000000e+00 3.634652e-06 ; 0.352132 -3.634652e-06 9.999787e-01 9.641752e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 693 701 - O_Lyso_88 N_Lyso_90 1 0.000000e+00 1.192206e-06 ; 0.320895 -1.192206e-06 9.999446e-01 8.165199e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 702 - O_Lyso_88 CA_Lyso_90 1 0.000000e+00 3.571618e-06 ; 0.351619 -3.571618e-06 9.996761e-01 6.799752e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 693 703 - O_Lyso_88 CB_Lyso_90 1 0.000000e+00 2.202704e-06 ; 0.337738 -2.202704e-06 3.294237e-03 2.782980e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 704 - O_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.075895e-06 ; 0.318161 -1.075895e-06 1.907500e-06 1.404109e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 693 705 - O_Lyso_88 C_Lyso_90 1 1.415639e-03 2.884042e-06 ; 0.356048 1.737176e-01 9.717486e-01 3.315166e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 693 706 - O_Lyso_88 O_Lyso_90 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.720131e-01 9.687020e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 693 707 - O_Lyso_88 N_Lyso_91 1 3.663233e-04 1.305198e-07 ; 0.266258 2.570354e-01 9.986119e-01 6.741040e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 708 - O_Lyso_88 CA_Lyso_91 1 1.282290e-03 1.642416e-06 ; 0.329546 2.502817e-01 9.991045e-01 7.690893e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 693 709 - O_Lyso_88 CB_Lyso_91 1 9.712719e-04 9.177932e-07 ; 0.313257 2.569667e-01 9.965751e-01 6.736290e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 710 - O_Lyso_88 CG_Lyso_91 1 1.629135e-03 3.007672e-06 ; 0.350251 2.206093e-01 9.653769e-01 1.323263e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 693 711 - O_Lyso_88 CD1_Lyso_91 1 2.526728e-03 7.487623e-06 ; 0.378993 2.131635e-01 3.413242e-01 5.407497e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 693 712 - O_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.279317e-05 ; 0.410346 -2.279317e-05 8.826270e-03 7.190525e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 693 713 - O_Lyso_88 C_Lyso_91 1 2.819945e-03 5.928693e-06 ; 0.357920 3.353222e-01 9.130536e-01 9.603775e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 693 714 - O_Lyso_88 O_Lyso_91 1 8.240663e-04 6.261355e-07 ; 0.302077 2.711415e-01 9.997722e-01 5.129857e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 693 715 - O_Lyso_88 N_Lyso_92 1 0.000000e+00 1.049673e-06 ; 0.317508 -1.049673e-06 5.250000e-07 2.499075e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 716 - O_Lyso_88 CA_Lyso_92 1 0.000000e+00 6.716919e-06 ; 0.370622 -6.716919e-06 2.273000e-05 4.998700e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 693 717 - O_Lyso_88 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 720 - O_Lyso_88 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 721 - O_Lyso_88 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 723 - O_Lyso_88 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 728 - O_Lyso_88 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 735 - O_Lyso_88 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 746 - O_Lyso_88 CA_Lyso_96 1 0.000000e+00 4.537759e-06 ; 0.358704 -4.537759e-06 7.295425e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 693 748 - O_Lyso_88 CB_Lyso_96 1 1.932998e-03 1.081555e-05 ; 0.421343 8.636824e-02 7.212307e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 749 - O_Lyso_88 CG_Lyso_96 1 2.154575e-03 3.425790e-06 ; 0.341638 3.387681e-01 9.763290e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 750 - O_Lyso_88 CD_Lyso_96 1 2.274943e-03 3.819776e-06 ; 0.344756 3.387217e-01 9.754493e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 693 751 - O_Lyso_88 NE_Lyso_96 1 3.945343e-04 1.149776e-07 ; 0.257487 3.384515e-01 9.703374e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 752 - O_Lyso_88 CZ_Lyso_96 1 1.016443e-03 7.653624e-07 ; 0.301623 3.374732e-01 9.520538e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 693 753 - O_Lyso_88 NH1_Lyso_96 1 3.394699e-04 9.525282e-08 ; 0.255866 3.024577e-01 4.818971e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 754 - O_Lyso_88 NH2_Lyso_96 1 3.394699e-04 9.525282e-08 ; 0.255866 3.024577e-01 4.818971e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 693 755 - O_Lyso_88 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 757 - O_Lyso_88 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 762 - O_Lyso_88 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 767 - O_Lyso_88 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 772 - O_Lyso_88 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 780 - O_Lyso_88 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 785 - O_Lyso_88 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 788 - O_Lyso_88 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 796 - O_Lyso_88 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 803 - O_Lyso_88 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 814 - O_Lyso_88 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 820 - O_Lyso_88 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 823 - O_Lyso_88 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 831 - O_Lyso_88 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 835 - O_Lyso_88 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 841 - O_Lyso_88 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 842 - O_Lyso_88 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 844 - O_Lyso_88 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 851 - O_Lyso_88 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 855 - O_Lyso_88 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 862 - O_Lyso_88 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 867 - O_Lyso_88 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 871 - O_Lyso_88 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 882 - O_Lyso_88 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 889 - O_Lyso_88 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 894 - O_Lyso_88 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 897 - O_Lyso_88 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 903 - O_Lyso_88 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 911 - O_Lyso_88 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 922 - O_Lyso_88 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 930 - O_Lyso_88 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 938 - O_Lyso_88 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 944 - O_Lyso_88 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 947 - O_Lyso_88 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 953 - O_Lyso_88 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 956 - O_Lyso_88 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 965 - O_Lyso_88 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 976 - O_Lyso_88 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 990 - O_Lyso_88 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 995 - O_Lyso_88 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 996 - O_Lyso_88 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 998 - O_Lyso_88 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1004 - O_Lyso_88 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1005 - O_Lyso_88 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1007 - O_Lyso_88 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1012 - O_Lyso_88 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1017 - O_Lyso_88 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1024 - O_Lyso_88 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1029 - O_Lyso_88 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1032 - O_Lyso_88 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1040 - O_Lyso_88 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1045 - O_Lyso_88 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1054 - O_Lyso_88 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1060 - O_Lyso_88 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1071 - O_Lyso_88 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1085 - O_Lyso_88 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1097 - O_Lyso_88 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1102 - O_Lyso_88 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1105 - O_Lyso_88 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1111 - O_Lyso_88 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1114 - O_Lyso_88 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1121 - O_Lyso_88 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1128 - O_Lyso_88 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1133 - O_Lyso_88 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1136 - O_Lyso_88 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1147 - O_Lyso_88 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1152 - O_Lyso_88 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1161 - O_Lyso_88 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1172 - O_Lyso_88 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1179 - O_Lyso_88 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1187 - O_Lyso_88 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1194 - O_Lyso_88 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1201 - O_Lyso_88 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1206 - O_Lyso_88 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1217 - O_Lyso_88 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1224 - O_Lyso_88 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1228 - O_Lyso_88 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1235 - O_Lyso_88 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1249 - O_Lyso_88 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1254 - O_Lyso_88 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1255 - O_Lyso_88 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1257 - O_Lyso_88 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1262 - O_Lyso_88 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 693 1274 - O_Lyso_88 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1283 - O_Lyso_88 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 693 1284 - N_Lyso_89 OD1_Lyso_89 1 0.000000e+00 1.681988e-06 ; 0.330232 -1.681988e-06 4.461841e-01 7.601275e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 694 698 - N_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.681988e-06 ; 0.330232 -1.681988e-06 4.461841e-01 7.601275e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 694 699 - N_Lyso_89 CA_Lyso_90 1 0.000000e+00 4.029650e-06 ; 0.355172 -4.029650e-06 9.999938e-01 9.999341e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 694 703 - N_Lyso_89 CB_Lyso_90 1 0.000000e+00 6.021096e-06 ; 0.367259 -6.021096e-06 3.245771e-01 1.717168e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 694 704 - N_Lyso_89 OG_Lyso_90 1 0.000000e+00 6.511264e-07 ; 0.305121 -6.511264e-07 4.837000e-05 1.865645e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 694 705 - N_Lyso_89 C_Lyso_90 1 0.000000e+00 1.831476e-06 ; 0.332583 -1.831476e-06 8.156113e-02 2.257849e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 694 706 - N_Lyso_89 N_Lyso_91 1 4.071544e-03 1.381756e-05 ; 0.387655 2.999349e-01 5.956752e-01 1.746035e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 694 708 - N_Lyso_89 CA_Lyso_91 1 1.158658e-02 1.315840e-04 ; 0.474105 2.550629e-01 1.917363e-01 1.632075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 694 709 - N_Lyso_89 CB_Lyso_91 1 2.720081e-03 2.014690e-05 ; 0.441507 9.181116e-02 8.017515e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 694 710 - N_Lyso_89 CG_Lyso_91 1 9.465370e-03 9.929036e-05 ; 0.467873 2.255839e-01 1.080821e-01 5.601825e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 694 711 - N_Lyso_89 CD1_Lyso_91 1 0.000000e+00 4.191182e-06 ; 0.356337 -4.191182e-06 4.098750e-05 5.852500e-06 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 694 712 - N_Lyso_89 CG_Lyso_96 1 0.000000e+00 5.216483e-06 ; 0.362895 -5.216483e-06 8.424000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 694 750 - N_Lyso_89 CD_Lyso_96 1 0.000000e+00 4.110545e-06 ; 0.355761 -4.110545e-06 6.156625e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 694 751 - N_Lyso_89 NE_Lyso_96 1 2.726989e-03 9.888412e-06 ; 0.391959 1.880096e-01 5.205206e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 694 752 - N_Lyso_89 CZ_Lyso_96 1 4.920712e-03 2.212912e-05 ; 0.406277 2.735469e-01 2.746641e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 694 753 - N_Lyso_89 NH1_Lyso_96 1 1.788140e-03 2.679981e-06 ; 0.338289 2.982712e-01 4.442209e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 694 754 - N_Lyso_89 NH2_Lyso_96 1 1.788140e-03 2.679981e-06 ; 0.338289 2.982712e-01 4.442209e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 694 755 - N_Lyso_89 NE2_Lyso_122 1 0.000000e+00 2.165055e-06 ; 0.337253 -2.165055e-06 7.518250e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 694 945 - CA_Lyso_89 CB_Lyso_90 1 0.000000e+00 4.389789e-05 ; 0.433381 -4.389789e-05 9.999930e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 695 704 - CA_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.344631e-05 ; 0.392690 -1.344631e-05 5.371564e-01 6.346467e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 695 705 - CA_Lyso_89 C_Lyso_90 1 0.000000e+00 1.485293e-05 ; 0.395960 -1.485293e-05 9.999981e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 695 706 - CA_Lyso_89 O_Lyso_90 1 0.000000e+00 5.466494e-06 ; 0.364314 -5.466494e-06 4.648075e-04 7.004421e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 695 707 - CA_Lyso_89 N_Lyso_91 1 0.000000e+00 5.219100e-06 ; 0.362911 -5.219100e-06 9.999966e-01 4.454053e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 695 708 - CA_Lyso_89 CA_Lyso_91 1 0.000000e+00 4.435355e-05 ; 0.433755 -4.435355e-05 9.996142e-01 4.313187e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 695 709 - CA_Lyso_89 CB_Lyso_91 1 0.000000e+00 5.785973e-05 ; 0.443470 -5.785973e-05 5.142691e-01 1.393551e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 695 710 - CA_Lyso_89 CG_Lyso_91 1 0.000000e+00 1.723717e-04 ; 0.485705 -1.723717e-04 4.077598e-01 1.946492e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 695 711 - CA_Lyso_89 CD1_Lyso_91 1 0.000000e+00 2.102154e-05 ; 0.407589 -2.102154e-05 2.985300e-04 4.120347e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 695 712 - CA_Lyso_89 C_Lyso_91 1 0.000000e+00 2.177136e-05 ; 0.408781 -2.177136e-05 4.029755e-02 3.195890e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 695 714 - CA_Lyso_89 O_Lyso_91 1 2.325068e-03 1.747097e-05 ; 0.442568 7.735609e-02 1.687573e-01 3.749632e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 695 715 - CA_Lyso_89 CG_Lyso_96 1 1.315858e-02 2.983062e-04 ; 0.531997 1.451095e-01 2.260193e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 695 750 - CA_Lyso_89 CD_Lyso_96 1 2.037619e-02 4.255305e-04 ; 0.524769 2.439244e-01 1.543971e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 695 751 - CA_Lyso_89 NE_Lyso_96 1 8.438954e-03 5.450551e-05 ; 0.431544 3.266456e-01 7.712980e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 695 752 - CA_Lyso_89 CZ_Lyso_96 1 6.180957e-03 2.835753e-05 ; 0.407632 3.368084e-01 9.398254e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 695 753 - CA_Lyso_89 NH1_Lyso_96 1 1.069056e-03 9.257918e-07 ; 0.308735 3.086226e-01 5.432722e-01 1.250075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 695 754 - CA_Lyso_89 NH2_Lyso_96 1 1.069056e-03 9.257918e-07 ; 0.308735 3.086226e-01 5.432722e-01 1.250075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 695 755 - CA_Lyso_89 CG_Lyso_122 1 0.000000e+00 4.722928e-05 ; 0.436031 -4.722928e-05 5.462250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 695 942 - CA_Lyso_89 OE1_Lyso_122 1 0.000000e+00 8.094316e-06 ; 0.376428 -8.094316e-06 2.537500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 695 944 - CA_Lyso_89 NE2_Lyso_122 1 0.000000e+00 1.305983e-05 ; 0.391737 -1.305983e-05 1.335375e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 695 945 - CB_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.769472e-05 ; 0.417061 -2.769472e-05 9.999999e-01 9.999947e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 696 703 - CB_Lyso_89 CB_Lyso_90 1 0.000000e+00 1.132871e-05 ; 0.387122 -1.132871e-05 9.538980e-01 5.084915e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 696 704 - CB_Lyso_89 OG_Lyso_90 1 1.622473e-03 7.987039e-06 ; 0.412447 8.239659e-02 1.727808e-01 3.480603e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 696 705 - CB_Lyso_89 C_Lyso_90 1 0.000000e+00 5.361378e-06 ; 0.363725 -5.361378e-06 4.809712e-03 6.472176e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 696 706 - CB_Lyso_89 N_Lyso_91 1 0.000000e+00 7.294781e-06 ; 0.373179 -7.294781e-06 1.425000e-06 1.524524e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 696 708 - CB_Lyso_89 CD_Lyso_96 1 0.000000e+00 3.617079e-05 ; 0.426445 -3.617079e-05 1.875000e-07 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 696 751 - CB_Lyso_89 NE_Lyso_96 1 0.000000e+00 5.262277e-06 ; 0.363160 -5.262277e-06 7.758000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 696 752 - CB_Lyso_89 CZ_Lyso_96 1 4.564082e-03 3.731761e-05 ; 0.448842 1.395510e-01 2.028636e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 696 753 - CB_Lyso_89 NH1_Lyso_96 1 5.394733e-03 2.574993e-05 ; 0.410331 2.825556e-01 3.272507e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 696 754 - CB_Lyso_89 NH2_Lyso_96 1 5.394733e-03 2.574993e-05 ; 0.410331 2.825556e-01 3.272507e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 696 755 - CB_Lyso_89 CG_Lyso_122 1 0.000000e+00 2.616719e-05 ; 0.415094 -2.616719e-05 1.359750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 696 942 - CB_Lyso_89 CD_Lyso_122 1 0.000000e+00 9.884846e-06 ; 0.382749 -9.884846e-06 3.303750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 696 943 - CG_Lyso_89 O_Lyso_89 1 0.000000e+00 5.341229e-07 ; 0.300126 -5.341229e-07 8.228310e-01 6.313207e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 697 701 - CG_Lyso_89 N_Lyso_90 1 0.000000e+00 6.799452e-06 ; 0.370999 -6.799452e-06 7.617523e-01 7.561372e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 697 702 - CG_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.386386e-05 ; 0.411919 -2.386386e-05 5.507646e-01 3.161360e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 697 703 - CG_Lyso_89 CB_Lyso_90 1 0.000000e+00 9.336212e-06 ; 0.380932 -9.336212e-06 5.323269e-02 5.091290e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 697 704 - CG_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.384741e-06 ; 0.324923 -1.384741e-06 1.051089e-02 1.169067e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 697 705 - CG_Lyso_89 NH1_Lyso_96 1 2.209058e-03 6.271427e-06 ; 0.376293 1.945306e-01 5.908912e-02 2.568900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 697 754 - CG_Lyso_89 NH2_Lyso_96 1 2.209058e-03 6.271427e-06 ; 0.376293 1.945306e-01 5.908912e-02 2.568900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 697 755 - CG_Lyso_89 NE2_Lyso_122 1 0.000000e+00 3.710266e-06 ; 0.352737 -3.710266e-06 7.914250e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 697 945 - OD1_Lyso_89 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 698 - OD1_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 699 - OD1_Lyso_89 C_Lyso_89 1 0.000000e+00 1.134064e-06 ; 0.319561 -1.134064e-06 7.118304e-01 5.023883e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 698 700 - OD1_Lyso_89 O_Lyso_89 1 0.000000e+00 1.129997e-06 ; 0.319465 -1.129997e-06 7.186114e-01 3.781092e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 698 701 - OD1_Lyso_89 N_Lyso_90 1 0.000000e+00 2.872652e-06 ; 0.345295 -2.872652e-06 1.292966e-01 1.669775e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 698 702 - OD1_Lyso_89 CA_Lyso_90 1 0.000000e+00 7.733772e-06 ; 0.375001 -7.733772e-06 1.123553e-01 1.318414e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 698 703 - OD1_Lyso_89 CB_Lyso_90 1 0.000000e+00 3.011630e-06 ; 0.346657 -3.011630e-06 1.338624e-02 2.135317e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 698 704 - OD1_Lyso_89 OG_Lyso_90 1 0.000000e+00 2.534108e-07 ; 0.282045 -2.534108e-07 6.276862e-03 8.352168e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 698 705 - OD1_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 707 - OD1_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 715 - OD1_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 720 - OD1_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 721 - OD1_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 723 - OD1_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 728 - OD1_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 735 - OD1_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 746 - OD1_Lyso_89 NE_Lyso_96 1 0.000000e+00 7.360766e-07 ; 0.308255 -7.360766e-07 3.630000e-06 2.048500e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 698 752 - OD1_Lyso_89 NH1_Lyso_96 1 2.940599e-04 1.158697e-07 ; 0.270763 1.865699e-01 5.061498e-02 1.791925e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 698 754 - OD1_Lyso_89 NH2_Lyso_96 1 2.940599e-04 1.158697e-07 ; 0.270763 1.865699e-01 5.061498e-02 1.791925e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 698 755 - OD1_Lyso_89 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 757 - OD1_Lyso_89 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 762 - OD1_Lyso_89 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 767 - OD1_Lyso_89 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 772 - OD1_Lyso_89 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 780 - OD1_Lyso_89 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 785 - OD1_Lyso_89 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 788 - OD1_Lyso_89 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 796 - OD1_Lyso_89 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 803 - OD1_Lyso_89 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 814 - OD1_Lyso_89 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 820 - OD1_Lyso_89 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 823 - OD1_Lyso_89 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 831 - OD1_Lyso_89 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 835 - OD1_Lyso_89 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 841 - OD1_Lyso_89 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 842 - OD1_Lyso_89 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 844 - OD1_Lyso_89 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 851 - OD1_Lyso_89 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 855 - OD1_Lyso_89 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 862 - OD1_Lyso_89 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 867 - OD1_Lyso_89 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 871 - OD1_Lyso_89 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 882 - OD1_Lyso_89 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 889 - OD1_Lyso_89 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 894 - OD1_Lyso_89 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 897 - OD1_Lyso_89 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 903 - OD1_Lyso_89 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 911 - OD1_Lyso_89 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 922 - OD1_Lyso_89 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 930 - OD1_Lyso_89 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 938 - OD1_Lyso_89 OE1_Lyso_122 1 0.000000e+00 3.994207e-06 ; 0.354911 -3.994207e-06 1.894250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 698 944 - OD1_Lyso_89 NE2_Lyso_122 1 0.000000e+00 1.073848e-06 ; 0.318111 -1.073848e-06 2.464500e-05 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 698 945 - OD1_Lyso_89 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 947 - OD1_Lyso_89 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 953 - OD1_Lyso_89 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 956 - OD1_Lyso_89 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 965 - OD1_Lyso_89 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 976 - OD1_Lyso_89 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 990 - OD1_Lyso_89 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 995 - OD1_Lyso_89 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 996 - OD1_Lyso_89 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 998 - OD1_Lyso_89 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1004 - OD1_Lyso_89 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1005 - OD1_Lyso_89 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1007 - OD1_Lyso_89 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1012 - OD1_Lyso_89 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1017 - OD1_Lyso_89 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1024 - OD1_Lyso_89 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1029 - OD1_Lyso_89 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1032 - OD1_Lyso_89 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1040 - OD1_Lyso_89 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1045 - OD1_Lyso_89 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1054 - OD1_Lyso_89 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1060 - OD1_Lyso_89 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1071 - OD1_Lyso_89 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1085 - OD1_Lyso_89 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1097 - OD1_Lyso_89 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1102 - OD1_Lyso_89 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1105 - OD1_Lyso_89 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1111 - OD1_Lyso_89 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1114 - OD1_Lyso_89 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1121 - OD1_Lyso_89 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1128 - OD1_Lyso_89 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1133 - OD1_Lyso_89 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1136 - OD1_Lyso_89 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1147 - OD1_Lyso_89 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1152 - OD1_Lyso_89 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1161 - OD1_Lyso_89 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1172 - OD1_Lyso_89 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1179 - OD1_Lyso_89 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1187 - OD1_Lyso_89 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1194 - OD1_Lyso_89 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1201 - OD1_Lyso_89 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1206 - OD1_Lyso_89 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1217 - OD1_Lyso_89 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1224 - OD1_Lyso_89 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1228 - OD1_Lyso_89 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1235 - OD1_Lyso_89 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1249 - OD1_Lyso_89 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1254 - OD1_Lyso_89 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1255 - OD1_Lyso_89 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1257 - OD1_Lyso_89 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1262 - OD1_Lyso_89 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 698 1274 - OD1_Lyso_89 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1283 - OD1_Lyso_89 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 698 1284 - OD2_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 699 - OD2_Lyso_89 C_Lyso_89 1 0.000000e+00 1.134064e-06 ; 0.319561 -1.134064e-06 7.118304e-01 5.023883e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 699 700 - OD2_Lyso_89 O_Lyso_89 1 0.000000e+00 1.129997e-06 ; 0.319465 -1.129997e-06 7.186114e-01 3.781092e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 699 701 - OD2_Lyso_89 N_Lyso_90 1 0.000000e+00 2.872652e-06 ; 0.345295 -2.872652e-06 1.292966e-01 1.669775e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 699 702 - OD2_Lyso_89 CA_Lyso_90 1 0.000000e+00 7.733772e-06 ; 0.375001 -7.733772e-06 1.123553e-01 1.318414e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 699 703 - OD2_Lyso_89 CB_Lyso_90 1 0.000000e+00 3.011630e-06 ; 0.346657 -3.011630e-06 1.338624e-02 2.135317e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 699 704 - OD2_Lyso_89 OG_Lyso_90 1 0.000000e+00 2.534108e-07 ; 0.282045 -2.534108e-07 6.276862e-03 8.352168e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 699 705 - OD2_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 707 - OD2_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 715 - OD2_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 720 - OD2_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 721 - OD2_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 723 - OD2_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 728 - OD2_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 735 - OD2_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 746 - OD2_Lyso_89 NE_Lyso_96 1 0.000000e+00 7.360766e-07 ; 0.308255 -7.360766e-07 3.630000e-06 2.048500e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 699 752 - OD2_Lyso_89 NH1_Lyso_96 1 2.940599e-04 1.158697e-07 ; 0.270763 1.865699e-01 5.061498e-02 1.791925e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 699 754 - OD2_Lyso_89 NH2_Lyso_96 1 2.940599e-04 1.158697e-07 ; 0.270763 1.865699e-01 5.061498e-02 1.791925e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 699 755 - OD2_Lyso_89 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 757 - OD2_Lyso_89 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 762 - OD2_Lyso_89 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 767 - OD2_Lyso_89 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 772 - OD2_Lyso_89 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 780 - OD2_Lyso_89 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 785 - OD2_Lyso_89 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 788 - OD2_Lyso_89 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 796 - OD2_Lyso_89 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 803 - OD2_Lyso_89 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 814 - OD2_Lyso_89 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 820 - OD2_Lyso_89 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 823 - OD2_Lyso_89 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 831 - OD2_Lyso_89 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 835 - OD2_Lyso_89 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 841 - OD2_Lyso_89 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 842 - OD2_Lyso_89 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 844 - OD2_Lyso_89 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 851 - OD2_Lyso_89 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 855 - OD2_Lyso_89 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 862 - OD2_Lyso_89 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 867 - OD2_Lyso_89 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 871 - OD2_Lyso_89 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 882 - OD2_Lyso_89 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 889 - OD2_Lyso_89 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 894 - OD2_Lyso_89 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 897 - OD2_Lyso_89 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 903 - OD2_Lyso_89 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 911 - OD2_Lyso_89 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 922 - OD2_Lyso_89 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 930 - OD2_Lyso_89 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 938 - OD2_Lyso_89 OE1_Lyso_122 1 0.000000e+00 3.994207e-06 ; 0.354911 -3.994207e-06 1.894250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 699 944 - OD2_Lyso_89 NE2_Lyso_122 1 0.000000e+00 1.073848e-06 ; 0.318111 -1.073848e-06 2.464500e-05 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 699 945 - OD2_Lyso_89 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 947 - OD2_Lyso_89 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 953 - OD2_Lyso_89 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 956 - OD2_Lyso_89 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 965 - OD2_Lyso_89 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 976 - OD2_Lyso_89 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 990 - OD2_Lyso_89 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 995 - OD2_Lyso_89 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 996 - OD2_Lyso_89 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 998 - OD2_Lyso_89 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1004 - OD2_Lyso_89 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1005 - OD2_Lyso_89 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1007 - OD2_Lyso_89 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1012 - OD2_Lyso_89 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1017 - OD2_Lyso_89 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1024 - OD2_Lyso_89 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1029 - OD2_Lyso_89 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1032 - OD2_Lyso_89 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1040 - OD2_Lyso_89 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1045 - OD2_Lyso_89 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1054 - OD2_Lyso_89 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1060 - OD2_Lyso_89 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1071 - OD2_Lyso_89 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1085 - OD2_Lyso_89 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1097 - OD2_Lyso_89 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1102 - OD2_Lyso_89 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1105 - OD2_Lyso_89 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1111 - OD2_Lyso_89 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1114 - OD2_Lyso_89 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1121 - OD2_Lyso_89 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1128 - OD2_Lyso_89 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1133 - OD2_Lyso_89 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1136 - OD2_Lyso_89 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1147 - OD2_Lyso_89 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1152 - OD2_Lyso_89 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1161 - OD2_Lyso_89 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1172 - OD2_Lyso_89 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1179 - OD2_Lyso_89 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1187 - OD2_Lyso_89 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1194 - OD2_Lyso_89 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1201 - OD2_Lyso_89 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1206 - OD2_Lyso_89 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1217 - OD2_Lyso_89 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1224 - OD2_Lyso_89 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1228 - OD2_Lyso_89 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1235 - OD2_Lyso_89 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1249 - OD2_Lyso_89 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1254 - OD2_Lyso_89 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1255 - OD2_Lyso_89 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1257 - OD2_Lyso_89 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1262 - OD2_Lyso_89 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 699 1274 - OD2_Lyso_89 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1283 - OD2_Lyso_89 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 699 1284 - C_Lyso_89 OG_Lyso_90 1 0.000000e+00 8.921375e-06 ; 0.379492 -8.921375e-06 9.435593e-01 7.654991e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 700 705 - C_Lyso_89 O_Lyso_90 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.238403e-01 8.870007e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 700 707 - C_Lyso_89 N_Lyso_91 1 0.000000e+00 1.363893e-06 ; 0.324513 -1.363893e-06 9.999921e-01 9.560517e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 700 708 - C_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.185748e-06 ; 0.376780 -8.185748e-06 9.996441e-01 8.113922e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 700 709 - C_Lyso_89 CB_Lyso_91 1 0.000000e+00 1.421738e-05 ; 0.394519 -1.421738e-05 2.329227e-01 1.895083e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 700 710 - C_Lyso_89 CG_Lyso_91 1 0.000000e+00 6.247845e-05 ; 0.446318 -6.247845e-05 1.435462e-01 2.332420e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 700 711 - C_Lyso_89 CD1_Lyso_91 1 0.000000e+00 4.853760e-06 ; 0.360722 -4.853760e-06 9.471000e-05 2.939327e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 700 712 - C_Lyso_89 C_Lyso_91 1 0.000000e+00 4.515174e-06 ; 0.358555 -4.515174e-06 1.752890e-01 4.902020e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 700 714 - C_Lyso_89 O_Lyso_91 1 1.140656e-03 3.373894e-06 ; 0.378875 9.640904e-02 2.697503e-01 4.137952e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 700 715 - C_Lyso_89 CD_Lyso_96 1 0.000000e+00 1.151357e-05 ; 0.387645 -1.151357e-05 6.035000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 700 751 - C_Lyso_89 NE_Lyso_96 1 3.883867e-03 1.781547e-05 ; 0.407620 2.116758e-01 8.247070e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 700 752 - C_Lyso_89 CZ_Lyso_96 1 6.043937e-03 3.063223e-05 ; 0.414454 2.981270e-01 4.429771e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 700 753 - C_Lyso_89 NH1_Lyso_96 1 1.412118e-03 1.666775e-06 ; 0.325088 2.990921e-01 4.513689e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 700 754 - C_Lyso_89 NH2_Lyso_96 1 1.412118e-03 1.666775e-06 ; 0.325088 2.990921e-01 4.513689e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 700 755 - C_Lyso_89 CG_Lyso_122 1 0.000000e+00 1.434240e-05 ; 0.394807 -1.434240e-05 3.150000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 700 942 - C_Lyso_89 NE2_Lyso_122 1 0.000000e+00 3.212853e-06 ; 0.348531 -3.212853e-06 2.807275e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 700 945 - C_Lyso_89 CE_Lyso_124 1 0.000000e+00 6.521298e-06 ; 0.369710 -6.521298e-06 1.106035e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 700 962 - C_Lyso_89 NZ_Lyso_124 1 0.000000e+00 3.956865e-06 ; 0.354633 -3.956865e-06 4.224750e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 700 963 - O_Lyso_89 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 701 - O_Lyso_89 CB_Lyso_90 1 0.000000e+00 1.878286e-05 ; 0.403782 -1.878286e-05 1.000000e+00 9.999851e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 701 704 - O_Lyso_89 OG_Lyso_90 1 0.000000e+00 2.020424e-06 ; 0.335315 -2.020424e-06 7.248495e-02 1.627440e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 701 705 - O_Lyso_89 C_Lyso_90 1 0.000000e+00 1.403598e-06 ; 0.325290 -1.403598e-06 9.999786e-01 9.911899e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 701 706 - O_Lyso_89 O_Lyso_90 1 0.000000e+00 2.356870e-05 ; 0.411492 -2.356870e-05 9.945020e-01 9.087202e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 701 707 - O_Lyso_89 N_Lyso_91 1 0.000000e+00 1.474459e-06 ; 0.326627 -1.474459e-06 9.577342e-01 6.898921e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 701 708 - O_Lyso_89 CA_Lyso_91 1 0.000000e+00 9.111376e-06 ; 0.380159 -9.111376e-06 7.773336e-01 5.270852e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 701 709 - O_Lyso_89 CB_Lyso_91 1 0.000000e+00 3.148914e-06 ; 0.347947 -3.148914e-06 8.025525e-04 1.751213e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 701 710 - O_Lyso_89 CG_Lyso_91 1 0.000000e+00 1.075829e-05 ; 0.385459 -1.075829e-05 8.962500e-06 2.522864e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 701 711 - O_Lyso_89 C_Lyso_91 1 0.000000e+00 2.119505e-06 ; 0.336656 -2.119505e-06 1.160976e-01 3.412904e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 701 714 - O_Lyso_89 O_Lyso_91 1 6.446607e-04 9.443206e-07 ; 0.337001 1.100228e-01 9.150987e-01 1.077265e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 701 715 - O_Lyso_89 OD1_Lyso_92 1 0.000000e+00 5.834195e-06 ; 0.366296 -5.834195e-06 8.457500e-05 1.646827e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 701 720 - O_Lyso_89 OD2_Lyso_92 1 0.000000e+00 5.834195e-06 ; 0.366296 -5.834195e-06 8.457500e-05 1.646827e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 701 721 - O_Lyso_89 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 723 - O_Lyso_89 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 728 - O_Lyso_89 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 735 - O_Lyso_89 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 746 - O_Lyso_89 CD_Lyso_96 1 0.000000e+00 3.177994e-06 ; 0.348214 -3.177994e-06 2.971250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 701 751 - O_Lyso_89 NE_Lyso_96 1 1.679891e-03 3.892793e-06 ; 0.363773 1.812344e-01 4.562693e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 701 752 - O_Lyso_89 CZ_Lyso_96 1 2.704520e-03 6.462958e-06 ; 0.365643 2.829366e-01 3.296845e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 701 753 - O_Lyso_89 NH1_Lyso_96 1 4.392732e-04 1.656400e-07 ; 0.268785 2.912355e-01 3.874203e-01 1.735750e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 701 754 - O_Lyso_89 NH2_Lyso_96 1 4.392732e-04 1.656400e-07 ; 0.268785 2.912355e-01 3.874203e-01 1.735750e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 701 755 - O_Lyso_89 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 757 - O_Lyso_89 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 762 - O_Lyso_89 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 767 - O_Lyso_89 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 772 - O_Lyso_89 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 780 - O_Lyso_89 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 785 - O_Lyso_89 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 788 - O_Lyso_89 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 796 - O_Lyso_89 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 803 - O_Lyso_89 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 814 - O_Lyso_89 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 820 - O_Lyso_89 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 823 - O_Lyso_89 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 831 - O_Lyso_89 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 835 - O_Lyso_89 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 841 - O_Lyso_89 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 842 - O_Lyso_89 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 844 - O_Lyso_89 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 851 - O_Lyso_89 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 855 - O_Lyso_89 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 862 - O_Lyso_89 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 867 - O_Lyso_89 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 871 - O_Lyso_89 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 882 - O_Lyso_89 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 889 - O_Lyso_89 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 894 - O_Lyso_89 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 897 - O_Lyso_89 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 903 - O_Lyso_89 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 911 - O_Lyso_89 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 922 - O_Lyso_89 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 930 - O_Lyso_89 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 938 - O_Lyso_89 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 944 - O_Lyso_89 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 947 - O_Lyso_89 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 953 - O_Lyso_89 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 956 - O_Lyso_89 CE_Lyso_124 1 0.000000e+00 2.178579e-06 ; 0.337428 -2.178579e-06 7.881500e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 701 962 - O_Lyso_89 NZ_Lyso_124 1 0.000000e+00 1.155362e-06 ; 0.320056 -1.155362e-06 9.693750e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 701 963 - O_Lyso_89 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 965 - O_Lyso_89 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 976 - O_Lyso_89 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 990 - O_Lyso_89 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 995 - O_Lyso_89 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 996 - O_Lyso_89 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 998 - O_Lyso_89 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1004 - O_Lyso_89 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1005 - O_Lyso_89 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1007 - O_Lyso_89 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1012 - O_Lyso_89 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1017 - O_Lyso_89 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1024 - O_Lyso_89 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1029 - O_Lyso_89 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1032 - O_Lyso_89 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1040 - O_Lyso_89 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1045 - O_Lyso_89 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1054 - O_Lyso_89 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1060 - O_Lyso_89 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1071 - O_Lyso_89 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1085 - O_Lyso_89 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1097 - O_Lyso_89 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1102 - O_Lyso_89 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1105 - O_Lyso_89 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1111 - O_Lyso_89 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1114 - O_Lyso_89 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1121 - O_Lyso_89 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1128 - O_Lyso_89 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1133 - O_Lyso_89 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1136 - O_Lyso_89 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1147 - O_Lyso_89 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1152 - O_Lyso_89 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1161 - O_Lyso_89 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1172 - O_Lyso_89 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1179 - O_Lyso_89 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1187 - O_Lyso_89 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1194 - O_Lyso_89 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1201 - O_Lyso_89 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1206 - O_Lyso_89 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1217 - O_Lyso_89 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1224 - O_Lyso_89 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1228 - O_Lyso_89 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1235 - O_Lyso_89 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1249 - O_Lyso_89 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1254 - O_Lyso_89 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1255 - O_Lyso_89 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1257 - O_Lyso_89 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1262 - O_Lyso_89 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 701 1274 - O_Lyso_89 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1283 - O_Lyso_89 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 701 1284 - N_Lyso_90 CA_Lyso_91 1 0.000000e+00 4.517631e-06 ; 0.358572 -4.517631e-06 9.999956e-01 9.999335e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 702 709 - N_Lyso_90 CB_Lyso_91 1 0.000000e+00 5.189063e-06 ; 0.362736 -5.189063e-06 7.294691e-01 2.157206e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 702 710 - N_Lyso_90 CG_Lyso_91 1 2.413137e-03 1.957752e-05 ; 0.448259 7.436121e-02 7.795850e-01 1.836037e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 702 711 - N_Lyso_90 CD1_Lyso_91 1 0.000000e+00 1.238842e-05 ; 0.390018 -1.238842e-05 6.445937e-03 1.533703e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 702 712 - N_Lyso_90 CD2_Lyso_91 1 0.000000e+00 2.593932e-05 ; 0.414792 -2.593932e-05 5.994765e-03 2.680874e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 702 713 - N_Lyso_90 C_Lyso_91 1 0.000000e+00 4.225249e-06 ; 0.356578 -4.225249e-06 2.874482e-02 4.310556e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 702 714 - N_Lyso_90 O_Lyso_91 1 0.000000e+00 1.405513e-06 ; 0.325327 -1.405513e-06 1.229166e-02 1.864877e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 702 715 - N_Lyso_90 CZ_Lyso_96 1 0.000000e+00 2.324504e-06 ; 0.339256 -2.324504e-06 3.753750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 702 753 - N_Lyso_90 NH1_Lyso_96 1 2.057093e-03 7.162898e-06 ; 0.389319 1.476928e-01 2.376628e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 702 754 - N_Lyso_90 NH2_Lyso_96 1 2.057093e-03 7.162898e-06 ; 0.389319 1.476928e-01 2.376628e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 702 755 - N_Lyso_90 CA_Lyso_122 1 4.166004e-03 4.871718e-05 ; 0.476424 8.906298e-02 7.600310e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 702 940 - N_Lyso_90 CB_Lyso_122 1 0.000000e+00 5.643041e-06 ; 0.365280 -5.643041e-06 3.911500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 702 941 - N_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.122111e-06 ; 0.336690 -2.122111e-06 9.115750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 702 943 - N_Lyso_90 OE1_Lyso_122 1 0.000000e+00 6.675412e-07 ; 0.305755 -6.675412e-07 1.014675e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 702 944 - N_Lyso_90 CE_Lyso_124 1 3.658650e-03 2.650664e-05 ; 0.439885 1.262488e-01 1.566268e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 702 962 - N_Lyso_90 NZ_Lyso_124 1 0.000000e+00 1.576517e-06 ; 0.328454 -1.576517e-06 9.934175e-04 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 702 963 - CA_Lyso_90 CB_Lyso_91 1 0.000000e+00 4.305661e-05 ; 0.432683 -4.305661e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 710 - CA_Lyso_90 CG_Lyso_91 1 0.000000e+00 3.912369e-05 ; 0.429243 -3.912369e-05 9.999437e-01 9.968894e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 703 711 - CA_Lyso_90 CD1_Lyso_91 1 0.000000e+00 3.344784e-05 ; 0.423673 -3.344784e-05 1.011360e-01 2.069326e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 703 712 - CA_Lyso_90 CD2_Lyso_91 1 0.000000e+00 2.699011e-05 ; 0.416166 -2.699011e-05 8.994150e-01 4.831000e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 703 713 - CA_Lyso_90 C_Lyso_91 1 0.000000e+00 1.490525e-05 ; 0.396076 -1.490525e-05 9.999999e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 714 - CA_Lyso_90 O_Lyso_91 1 0.000000e+00 6.016747e-06 ; 0.367237 -6.016747e-06 9.674363e-01 6.830222e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 703 715 - CA_Lyso_90 N_Lyso_92 1 0.000000e+00 9.423220e-05 ; 0.461867 -9.423220e-05 5.738346e-02 5.060085e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 703 716 - CA_Lyso_90 CA_Lyso_92 1 0.000000e+00 8.740245e-04 ; 0.556067 -8.740245e-04 2.400532e-02 4.806804e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 703 717 - CA_Lyso_90 NE_Lyso_96 1 0.000000e+00 1.070282e-05 ; 0.385293 -1.070282e-05 8.771750e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 703 752 - CA_Lyso_90 CZ_Lyso_96 1 0.000000e+00 1.310627e-05 ; 0.391853 -1.310627e-05 1.308350e-03 1.567550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 753 - CA_Lyso_90 NH1_Lyso_96 1 8.081951e-03 8.102287e-05 ; 0.464353 2.015416e-01 6.771986e-02 3.722925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 703 754 - CA_Lyso_90 NH2_Lyso_96 1 8.081951e-03 8.102287e-05 ; 0.464353 2.015416e-01 6.771986e-02 3.722925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 703 755 - CA_Lyso_90 CA_Lyso_121 1 0.000000e+00 7.871075e-05 ; 0.454991 -7.871075e-05 3.568700e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 703 932 - CA_Lyso_90 C_Lyso_121 1 9.296507e-03 1.352365e-04 ; 0.494078 1.597665e-01 3.005552e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 937 - CA_Lyso_90 O_Lyso_121 1 6.410586e-03 4.364828e-05 ; 0.435356 2.353793e-01 1.307604e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 703 938 - CA_Lyso_90 N_Lyso_122 1 0.000000e+00 8.887182e-06 ; 0.379371 -8.887182e-06 4.278650e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 703 939 - CA_Lyso_90 CA_Lyso_122 1 1.893224e-02 2.765209e-04 ; 0.494410 3.240529e-01 7.333758e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 703 940 - CA_Lyso_90 CB_Lyso_122 1 2.058502e-02 4.091281e-04 ; 0.520457 2.589305e-01 2.067121e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 941 - CA_Lyso_90 CG_Lyso_122 1 1.850493e-02 2.749593e-04 ; 0.495827 3.113482e-01 5.728417e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 942 - CA_Lyso_90 CD_Lyso_122 1 7.820801e-03 8.834899e-05 ; 0.473687 1.730776e-01 3.893468e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 943 - CA_Lyso_90 OE1_Lyso_122 1 3.902062e-03 2.135808e-05 ; 0.419802 1.782240e-01 4.303264e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 703 944 - CA_Lyso_90 NE2_Lyso_122 1 6.218319e-03 4.882715e-05 ; 0.445825 1.979815e-01 6.319036e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 703 945 - CA_Lyso_90 C_Lyso_122 1 1.352339e-02 1.802115e-04 ; 0.486911 2.537048e-01 1.867389e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 946 - CA_Lyso_90 O_Lyso_122 1 6.788018e-03 4.253872e-05 ; 0.429378 2.707956e-01 2.603559e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 703 947 - CA_Lyso_90 CA_Lyso_124 1 1.820885e-02 6.143063e-04 ; 0.568439 1.349336e-01 1.854428e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 703 958 - CA_Lyso_90 CB_Lyso_124 1 1.320189e-02 3.087567e-04 ; 0.534766 1.411223e-01 2.091574e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 959 - CA_Lyso_90 CG_Lyso_124 1 9.055596e-03 7.341625e-05 ; 0.448208 2.792427e-01 3.068339e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 960 - CA_Lyso_90 CD_Lyso_124 1 9.890629e-03 8.812036e-05 ; 0.455312 2.775311e-01 2.967894e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 961 - CA_Lyso_90 CE_Lyso_124 1 3.459944e-03 9.730631e-06 ; 0.375704 3.075651e-01 5.322148e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 703 962 - CA_Lyso_90 NZ_Lyso_124 1 3.785121e-03 1.176249e-05 ; 0.382006 3.045089e-01 5.015073e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 703 963 - CA_Lyso_90 CH2_Lyso_126 1 1.068536e-02 1.251760e-04 ; 0.476565 2.280325e-01 1.133527e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 703 988 - CB_Lyso_90 CA_Lyso_91 1 0.000000e+00 3.988199e-05 ; 0.429930 -3.988199e-05 9.999968e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 709 - CB_Lyso_90 CB_Lyso_91 1 0.000000e+00 2.042447e-05 ; 0.406611 -2.042447e-05 7.993949e-01 5.639731e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 710 - CB_Lyso_90 CG_Lyso_91 1 0.000000e+00 2.648309e-05 ; 0.415509 -2.648309e-05 9.497391e-01 2.983399e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 711 - CB_Lyso_90 CD1_Lyso_91 1 0.000000e+00 4.152803e-06 ; 0.356064 -4.152803e-06 2.446271e-02 3.259954e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 704 712 - CB_Lyso_90 CD2_Lyso_91 1 3.700405e-03 2.752490e-05 ; 0.441821 1.243692e-01 6.172406e-01 5.497360e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 704 713 - CB_Lyso_90 C_Lyso_91 1 0.000000e+00 6.029774e-06 ; 0.367304 -6.029774e-06 2.301060e-03 6.104324e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 714 - CB_Lyso_90 CA_Lyso_121 1 1.861629e-02 3.620683e-04 ; 0.518581 2.392961e-01 1.411086e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 932 - CB_Lyso_90 CG_Lyso_121 1 0.000000e+00 4.648874e-05 ; 0.435457 -4.648874e-05 6.371000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 934 - CB_Lyso_90 C_Lyso_121 1 4.914526e-03 2.186998e-05 ; 0.405566 2.760927e-01 2.886036e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 937 - CB_Lyso_90 O_Lyso_121 1 1.296504e-03 1.513829e-06 ; 0.324502 2.775946e-01 2.971562e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 704 938 - CB_Lyso_90 N_Lyso_122 1 4.963633e-03 2.236535e-05 ; 0.406408 2.753998e-01 2.847410e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 704 939 - CB_Lyso_90 CA_Lyso_122 1 2.680241e-03 5.360319e-06 ; 0.354952 3.350403e-01 9.080619e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 940 - CB_Lyso_90 CB_Lyso_122 1 6.643418e-03 3.374227e-05 ; 0.414601 3.270008e-01 7.766438e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 941 - CB_Lyso_90 CG_Lyso_122 1 3.532162e-03 9.352028e-06 ; 0.371944 3.335151e-01 8.815247e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 942 - CB_Lyso_90 CD_Lyso_122 1 3.358746e-03 1.003702e-05 ; 0.379523 2.809892e-01 3.174333e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 943 - CB_Lyso_90 OE1_Lyso_122 1 5.061197e-04 3.238824e-07 ; 0.293555 1.977239e-01 6.287454e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 704 944 - CB_Lyso_90 NE2_Lyso_122 1 1.514620e-03 2.173031e-06 ; 0.335836 2.639254e-01 2.277972e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 704 945 - CB_Lyso_90 C_Lyso_122 1 3.183727e-03 8.011711e-06 ; 0.368806 3.162906e-01 6.306282e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 946 - CB_Lyso_90 O_Lyso_122 1 9.512149e-04 7.098224e-07 ; 0.301170 3.186747e-01 6.605526e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 704 947 - CB_Lyso_90 N_Lyso_123 1 5.326736e-03 4.100071e-05 ; 0.444346 1.730099e-01 3.888349e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 704 948 - CB_Lyso_90 CA_Lyso_123 1 2.083454e-02 4.397771e-04 ; 0.525704 2.467603e-01 1.631507e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 949 - CB_Lyso_90 C_Lyso_123 1 0.000000e+00 8.242076e-06 ; 0.376996 -8.242076e-06 1.835300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 955 - CB_Lyso_90 N_Lyso_124 1 4.857371e-03 3.627093e-05 ; 0.442106 1.626237e-01 3.177266e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 704 957 - CB_Lyso_90 CA_Lyso_124 1 1.758711e-02 2.991295e-04 ; 0.507120 2.585056e-01 2.050113e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 704 958 - CB_Lyso_90 CB_Lyso_124 1 1.218169e-02 1.553569e-04 ; 0.483360 2.387946e-01 1.397392e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 959 - CB_Lyso_90 CG_Lyso_124 1 3.186635e-03 8.932444e-06 ; 0.375497 2.842067e-01 3.379280e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 960 - CB_Lyso_90 CD_Lyso_124 1 5.810905e-03 3.011366e-05 ; 0.415994 2.803264e-01 3.133684e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 961 - CB_Lyso_90 CE_Lyso_124 1 2.760251e-03 6.119099e-06 ; 0.361096 3.112789e-01 5.720705e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 704 962 - CB_Lyso_90 NZ_Lyso_124 1 2.795424e-03 6.521908e-06 ; 0.364184 2.995441e-01 4.553538e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 704 963 - CB_Lyso_90 CZ2_Lyso_126 1 2.707440e-03 2.436759e-05 ; 0.456081 7.520469e-02 5.804940e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 986 - CB_Lyso_90 CZ3_Lyso_126 1 4.214870e-03 3.849308e-05 ; 0.457193 1.153787e-01 1.267851e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 987 - CB_Lyso_90 CH2_Lyso_126 1 6.133364e-03 4.039929e-05 ; 0.432958 2.327897e-01 1.243387e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 704 988 - OG_Lyso_90 O_Lyso_90 1 0.000000e+00 2.309691e-06 ; 0.339075 -2.309691e-06 8.048549e-01 6.614196e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 705 707 - OG_Lyso_90 N_Lyso_91 1 0.000000e+00 1.292363e-06 ; 0.323059 -1.292363e-06 5.896588e-01 6.844513e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 705 708 - OG_Lyso_90 CA_Lyso_91 1 0.000000e+00 5.019283e-06 ; 0.361732 -5.019283e-06 5.533188e-01 5.026747e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 705 709 - OG_Lyso_90 CB_Lyso_91 1 1.686299e-03 8.576293e-06 ; 0.414694 8.289144e-02 3.056612e-01 6.098461e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 710 - OG_Lyso_90 CG_Lyso_91 1 9.702140e-04 2.048031e-06 ; 0.358161 1.149049e-01 4.925737e-01 5.273472e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 705 711 - OG_Lyso_90 CD1_Lyso_91 1 0.000000e+00 5.796383e-06 ; 0.366097 -5.796383e-06 4.506427e-02 1.294885e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 705 712 - OG_Lyso_90 CD2_Lyso_91 1 1.104495e-03 1.935338e-06 ; 0.347215 1.575834e-01 3.937570e-01 1.838370e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 705 713 - OG_Lyso_90 CB_Lyso_121 1 0.000000e+00 3.065275e-06 ; 0.347168 -3.065275e-06 6.887075e-04 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 933 - OG_Lyso_90 C_Lyso_121 1 1.915316e-03 4.097054e-06 ; 0.358954 2.238459e-01 1.044904e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 937 - OG_Lyso_90 O_Lyso_121 1 5.086813e-04 2.833878e-07 ; 0.286851 2.282709e-01 1.138794e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 705 938 - OG_Lyso_90 N_Lyso_122 1 2.122853e-03 4.481813e-06 ; 0.358170 2.513774e-01 1.784762e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 705 939 - OG_Lyso_90 CA_Lyso_122 1 1.123835e-03 9.484074e-07 ; 0.307408 3.329279e-01 8.715164e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 705 940 - OG_Lyso_90 CB_Lyso_122 1 1.962010e-03 2.962943e-06 ; 0.338717 3.248022e-01 7.441400e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 941 - OG_Lyso_90 CG_Lyso_122 1 1.384506e-03 1.445056e-06 ; 0.318492 3.316233e-01 8.496862e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 942 - OG_Lyso_90 CD_Lyso_122 1 1.245015e-03 1.550596e-06 ; 0.328010 2.499139e-01 1.734687e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 943 - OG_Lyso_90 OE1_Lyso_122 1 1.517038e-04 3.074148e-08 ; 0.242357 1.871579e-01 5.119709e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 705 944 - OG_Lyso_90 NE2_Lyso_122 1 3.348714e-04 1.210510e-07 ; 0.266900 2.315942e-01 1.214817e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 705 945 - OG_Lyso_90 C_Lyso_122 1 1.660292e-03 2.202823e-06 ; 0.331486 3.128453e-01 5.897634e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 946 - OG_Lyso_90 O_Lyso_122 1 3.117821e-04 7.826160e-08 ; 0.251159 3.105228e-01 5.637215e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 705 947 - OG_Lyso_90 N_Lyso_123 1 0.000000e+00 8.112507e-07 ; 0.310763 -8.112507e-07 3.057850e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 705 948 - OG_Lyso_90 CA_Lyso_123 1 4.253816e-03 3.957427e-05 ; 0.458605 1.143101e-01 1.241777e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 705 949 - OG_Lyso_90 C_Lyso_123 1 0.000000e+00 1.661065e-06 ; 0.329887 -1.661065e-06 6.660000e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 955 - OG_Lyso_90 CA_Lyso_124 1 3.358245e-03 2.368381e-05 ; 0.437915 1.190456e-01 1.361555e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 705 958 - OG_Lyso_90 CB_Lyso_124 1 2.554501e-03 1.333947e-05 ; 0.416523 1.222964e-01 1.450401e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 959 - OG_Lyso_90 CG_Lyso_124 1 1.088219e-03 1.171850e-06 ; 0.320154 2.526391e-01 1.829091e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 960 - OG_Lyso_90 CD_Lyso_124 1 2.114490e-03 4.998332e-06 ; 0.364981 2.236279e-01 1.040484e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 961 - OG_Lyso_90 CE_Lyso_124 1 8.852762e-04 7.418541e-07 ; 0.307048 2.641065e-01 2.286008e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 705 962 - OG_Lyso_90 NZ_Lyso_124 1 2.427769e-04 5.850595e-08 ; 0.249459 2.518574e-01 1.801499e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 705 963 - OG_Lyso_90 CZ2_Lyso_126 1 0.000000e+00 1.476740e-06 ; 0.326670 -1.476740e-06 1.936125e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 986 - OG_Lyso_90 CZ3_Lyso_126 1 0.000000e+00 1.397729e-06 ; 0.325176 -1.397729e-06 3.059125e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 705 987 - C_Lyso_90 CG_Lyso_91 1 0.000000e+00 9.712371e-06 ; 0.382188 -9.712371e-06 1.000000e+00 9.999875e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 706 711 - C_Lyso_90 CD1_Lyso_91 1 0.000000e+00 4.011335e-06 ; 0.355037 -4.011335e-06 1.413164e-01 4.527689e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 706 712 - C_Lyso_90 CD2_Lyso_91 1 0.000000e+00 4.580750e-06 ; 0.358986 -4.580750e-06 9.647644e-01 6.160801e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 706 713 - C_Lyso_90 O_Lyso_91 1 0.000000e+00 1.337016e-06 ; 0.323975 -1.337016e-06 9.999990e-01 9.186471e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 706 715 - C_Lyso_90 N_Lyso_92 1 0.000000e+00 1.691489e-05 ; 0.400273 -1.691489e-05 9.943980e-01 9.668035e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 706 716 - C_Lyso_90 CA_Lyso_92 1 0.000000e+00 4.767194e-05 ; 0.436370 -4.767194e-05 6.941451e-01 8.132645e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 706 717 - C_Lyso_90 CB_Lyso_92 1 0.000000e+00 8.107007e-06 ; 0.376477 -8.107007e-06 5.573750e-05 1.307486e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 718 - C_Lyso_90 CG_Lyso_92 1 0.000000e+00 2.545467e-06 ; 0.341833 -2.545467e-06 1.655650e-04 5.771901e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 719 - C_Lyso_90 OD1_Lyso_92 1 0.000000e+00 7.381323e-07 ; 0.308327 -7.381323e-07 7.210250e-05 3.554729e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 706 720 - C_Lyso_90 OD2_Lyso_92 1 0.000000e+00 7.381323e-07 ; 0.308327 -7.381323e-07 7.210250e-05 3.554729e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 706 721 - C_Lyso_90 CD_Lyso_95 1 0.000000e+00 1.276323e-05 ; 0.390988 -1.276323e-05 1.637500e-06 9.230750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 740 - C_Lyso_90 CZ_Lyso_96 1 0.000000e+00 3.981348e-06 ; 0.354815 -3.981348e-06 3.988250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 753 - C_Lyso_90 C_Lyso_121 1 0.000000e+00 6.007721e-06 ; 0.367191 -6.007721e-06 2.300000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 937 - C_Lyso_90 CA_Lyso_122 1 9.449552e-03 1.214101e-04 ; 0.483958 1.838686e-01 4.802493e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 706 940 - C_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.944935e-06 ; 0.346011 -2.944935e-06 5.571525e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 943 - C_Lyso_90 OE1_Lyso_122 1 0.000000e+00 1.389130e-06 ; 0.325009 -1.389130e-06 1.502000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 706 944 - C_Lyso_90 NE2_Lyso_122 1 0.000000e+00 2.736983e-06 ; 0.343906 -2.736983e-06 9.426375e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 706 945 - C_Lyso_90 O_Lyso_122 1 0.000000e+00 1.534447e-06 ; 0.327715 -1.534447e-06 4.700000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 706 947 - C_Lyso_90 CB_Lyso_124 1 0.000000e+00 1.063193e-05 ; 0.385080 -1.063193e-05 1.514750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 959 - C_Lyso_90 CG_Lyso_124 1 6.875502e-03 4.473191e-05 ; 0.432068 2.641992e-01 2.290131e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 960 - C_Lyso_90 CD_Lyso_124 1 6.695699e-03 4.411690e-05 ; 0.432980 2.540545e-01 1.880131e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 961 - C_Lyso_90 CE_Lyso_124 1 3.693078e-03 1.153053e-05 ; 0.382305 2.957112e-01 4.226489e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 706 962 - C_Lyso_90 NZ_Lyso_124 1 1.793511e-03 2.820074e-06 ; 0.341004 2.851592e-01 3.442457e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 706 963 - C_Lyso_90 CZ2_Lyso_126 1 2.906193e-03 1.602764e-05 ; 0.420330 1.317405e-01 1.742784e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 986 - C_Lyso_90 CH2_Lyso_126 1 4.069431e-03 1.603064e-05 ; 0.397408 2.582595e-01 2.040328e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 706 988 - O_Lyso_90 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 707 - O_Lyso_90 CB_Lyso_91 1 0.000000e+00 3.665066e-05 ; 0.426914 -3.665066e-05 9.999983e-01 9.998869e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 710 - O_Lyso_90 CG_Lyso_91 1 0.000000e+00 9.056875e-06 ; 0.379969 -9.056875e-06 9.764930e-01 8.804484e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 707 711 - O_Lyso_90 CD1_Lyso_91 1 0.000000e+00 4.828923e-06 ; 0.360568 -4.828923e-06 2.081255e-02 2.448948e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 707 712 - O_Lyso_90 CD2_Lyso_91 1 0.000000e+00 3.328442e-06 ; 0.349559 -3.328442e-06 6.456085e-01 3.305790e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 707 713 - O_Lyso_90 C_Lyso_91 1 0.000000e+00 1.063660e-06 ; 0.317858 -1.063660e-06 1.000000e+00 9.860856e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 714 - O_Lyso_90 O_Lyso_91 1 0.000000e+00 5.403422e-06 ; 0.363962 -5.403422e-06 9.997823e-01 8.975799e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 707 715 - O_Lyso_90 N_Lyso_92 1 0.000000e+00 4.278847e-06 ; 0.356953 -4.278847e-06 8.090406e-01 6.710886e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 707 716 - O_Lyso_90 CA_Lyso_92 1 0.000000e+00 2.189476e-05 ; 0.408973 -2.189476e-05 3.370433e-01 5.075461e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 707 717 - O_Lyso_90 CB_Lyso_92 1 0.000000e+00 1.787371e-06 ; 0.331908 -1.787371e-06 2.346942e-03 1.302902e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 718 - O_Lyso_90 CG_Lyso_92 1 0.000000e+00 6.741798e-07 ; 0.306007 -6.741798e-07 3.581227e-03 1.226982e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 719 - O_Lyso_90 OD1_Lyso_92 1 0.000000e+00 3.449230e-05 ; 0.424760 -3.449230e-05 5.519269e-02 2.355593e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 707 720 - O_Lyso_90 OD2_Lyso_92 1 0.000000e+00 3.449230e-05 ; 0.424760 -3.449230e-05 5.519269e-02 2.355593e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 707 721 - O_Lyso_90 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 723 - O_Lyso_90 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 728 - O_Lyso_90 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 735 - O_Lyso_90 CD_Lyso_95 1 0.000000e+00 2.649822e-06 ; 0.342979 -2.649822e-06 1.680050e-04 2.498625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 740 - O_Lyso_90 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 746 - O_Lyso_90 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 757 - O_Lyso_90 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 762 - O_Lyso_90 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 767 - O_Lyso_90 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 772 - O_Lyso_90 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 780 - O_Lyso_90 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 785 - O_Lyso_90 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 788 - O_Lyso_90 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 796 - O_Lyso_90 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 803 - O_Lyso_90 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 814 - O_Lyso_90 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 820 - O_Lyso_90 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 823 - O_Lyso_90 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 831 - O_Lyso_90 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 835 - O_Lyso_90 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 841 - O_Lyso_90 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 842 - O_Lyso_90 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 844 - O_Lyso_90 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 851 - O_Lyso_90 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 855 - O_Lyso_90 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 862 - O_Lyso_90 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 867 - O_Lyso_90 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 871 - O_Lyso_90 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 882 - O_Lyso_90 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 889 - O_Lyso_90 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 894 - O_Lyso_90 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 897 - O_Lyso_90 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 903 - O_Lyso_90 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 911 - O_Lyso_90 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 922 - O_Lyso_90 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 930 - O_Lyso_90 O_Lyso_121 1 4.366386e-03 1.875017e-05 ; 0.403163 2.542020e-01 1.885534e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 707 938 - O_Lyso_90 N_Lyso_122 1 0.000000e+00 1.055426e-06 ; 0.317653 -1.055426e-06 4.850000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 707 939 - O_Lyso_90 CA_Lyso_122 1 1.020579e-03 3.365044e-06 ; 0.385796 7.738246e-02 6.056045e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 707 940 - O_Lyso_90 CB_Lyso_122 1 0.000000e+00 2.101616e-06 ; 0.336418 -2.101616e-06 1.014477e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 941 - O_Lyso_90 CD_Lyso_122 1 0.000000e+00 1.001026e-06 ; 0.316255 -1.001026e-06 3.343800e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 943 - O_Lyso_90 OE1_Lyso_122 1 0.000000e+00 3.117099e-06 ; 0.347653 -3.117099e-06 1.039005e-03 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 707 944 - O_Lyso_90 NE2_Lyso_122 1 0.000000e+00 9.750248e-07 ; 0.315562 -9.750248e-07 4.101550e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 707 945 - O_Lyso_90 C_Lyso_122 1 0.000000e+00 1.044185e-06 ; 0.317369 -1.044185e-06 2.368025e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 946 - O_Lyso_90 O_Lyso_122 1 2.464255e-03 1.091432e-05 ; 0.405246 1.390960e-01 2.010765e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 707 947 - O_Lyso_90 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 953 - O_Lyso_90 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 956 - O_Lyso_90 CB_Lyso_124 1 2.046831e-03 1.153554e-05 ; 0.421851 9.079586e-02 7.860777e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 959 - O_Lyso_90 CG_Lyso_124 1 1.930605e-03 3.354233e-06 ; 0.346724 2.778008e-01 2.983503e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 960 - O_Lyso_90 CD_Lyso_124 1 1.720479e-03 2.665539e-06 ; 0.340165 2.776219e-01 2.973141e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 961 - O_Lyso_90 CE_Lyso_124 1 8.754880e-04 6.240955e-07 ; 0.298882 3.070360e-01 5.267668e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 707 962 - O_Lyso_90 NZ_Lyso_124 1 2.666923e-04 5.949910e-08 ; 0.246273 2.988482e-01 4.492332e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 707 963 - O_Lyso_90 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 965 - O_Lyso_90 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 976 - O_Lyso_90 CE2_Lyso_126 1 0.000000e+00 1.378307e-06 ; 0.324797 -1.378307e-06 1.637750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 984 - O_Lyso_90 CZ2_Lyso_126 1 1.827976e-03 3.476244e-06 ; 0.351984 2.403095e-01 1.439168e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 986 - O_Lyso_90 CZ3_Lyso_126 1 1.543744e-03 3.766973e-06 ; 0.366918 1.581606e-01 2.913146e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 987 - O_Lyso_90 CH2_Lyso_126 1 1.206660e-03 1.328317e-06 ; 0.321331 2.740364e-01 2.772909e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 707 988 - O_Lyso_90 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 990 - O_Lyso_90 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 995 - O_Lyso_90 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 996 - O_Lyso_90 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 998 - O_Lyso_90 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1004 - O_Lyso_90 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1005 - O_Lyso_90 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1007 - O_Lyso_90 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1012 - O_Lyso_90 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1017 - O_Lyso_90 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1024 - O_Lyso_90 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1029 - O_Lyso_90 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1032 - O_Lyso_90 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1040 - O_Lyso_90 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1045 - O_Lyso_90 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1054 - O_Lyso_90 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1060 - O_Lyso_90 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1071 - O_Lyso_90 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1085 - O_Lyso_90 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1097 - O_Lyso_90 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1102 - O_Lyso_90 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1105 - O_Lyso_90 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1111 - O_Lyso_90 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1114 - O_Lyso_90 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1121 - O_Lyso_90 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1128 - O_Lyso_90 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1133 - O_Lyso_90 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1136 - O_Lyso_90 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1147 - O_Lyso_90 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1152 - O_Lyso_90 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1161 - O_Lyso_90 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1172 - O_Lyso_90 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1179 - O_Lyso_90 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1187 - O_Lyso_90 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1194 - O_Lyso_90 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1201 - O_Lyso_90 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1206 - O_Lyso_90 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1217 - O_Lyso_90 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1224 - O_Lyso_90 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1228 - O_Lyso_90 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1235 - O_Lyso_90 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1249 - O_Lyso_90 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1254 - O_Lyso_90 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1255 - O_Lyso_90 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1257 - O_Lyso_90 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1262 - O_Lyso_90 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 707 1274 - O_Lyso_90 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1283 - O_Lyso_90 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 707 1284 - N_Lyso_91 CD1_Lyso_91 1 0.000000e+00 6.760568e-06 ; 0.370822 -6.760568e-06 9.999533e-01 9.968532e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 708 712 - N_Lyso_91 CD2_Lyso_91 1 0.000000e+00 5.322820e-06 ; 0.363506 -5.322820e-06 9.970959e-01 8.709247e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 708 713 - N_Lyso_91 CA_Lyso_92 1 0.000000e+00 2.446488e-05 ; 0.412774 -2.446488e-05 1.000000e+00 9.998687e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 708 717 - N_Lyso_91 OD1_Lyso_92 1 0.000000e+00 5.716261e-07 ; 0.301828 -5.716261e-07 3.315000e-06 1.776712e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 708 720 - N_Lyso_91 OD2_Lyso_92 1 0.000000e+00 5.716261e-07 ; 0.301828 -5.716261e-07 3.315000e-06 1.776712e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 708 721 - N_Lyso_91 CB_Lyso_95 1 0.000000e+00 8.745869e-06 ; 0.378864 -8.745869e-06 1.475000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 738 - N_Lyso_91 CG_Lyso_96 1 7.342943e-03 5.600971e-05 ; 0.443676 2.406673e-01 1.449215e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 750 - N_Lyso_91 CD_Lyso_96 1 2.196548e-03 1.714571e-05 ; 0.445385 7.035029e-02 5.282047e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 751 - N_Lyso_91 NE_Lyso_96 1 2.906587e-03 1.066301e-05 ; 0.392720 1.980738e-01 6.330380e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 708 752 - N_Lyso_91 CZ_Lyso_96 1 1.653446e-03 7.893502e-06 ; 0.410343 8.658654e-02 7.242987e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 708 753 - N_Lyso_91 NH1_Lyso_96 1 1.800665e-03 5.671662e-06 ; 0.382866 1.429208e-01 2.166017e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 708 754 - N_Lyso_91 NH2_Lyso_96 1 1.800665e-03 5.671662e-06 ; 0.382866 1.429208e-01 2.166017e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 708 755 - N_Lyso_91 O_Lyso_121 1 0.000000e+00 7.809536e-07 ; 0.309779 -7.809536e-07 2.127250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 708 938 - N_Lyso_91 CA_Lyso_122 1 0.000000e+00 8.152881e-06 ; 0.376654 -8.152881e-06 8.121650e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 708 940 - N_Lyso_91 CB_Lyso_122 1 0.000000e+00 4.683329e-06 ; 0.359650 -4.683329e-06 2.197625e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 941 - N_Lyso_91 NE2_Lyso_122 1 0.000000e+00 2.517393e-06 ; 0.341517 -2.517393e-06 1.603250e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 708 945 - N_Lyso_91 CG_Lyso_124 1 0.000000e+00 6.161147e-06 ; 0.367964 -6.161147e-06 1.540500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 960 - N_Lyso_91 CD_Lyso_124 1 0.000000e+00 9.507330e-06 ; 0.381509 -9.507330e-06 3.750000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 961 - N_Lyso_91 CE_Lyso_124 1 2.799539e-03 2.157000e-05 ; 0.444420 9.083699e-02 7.867067e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 708 962 - N_Lyso_91 NZ_Lyso_124 1 2.874945e-03 9.753981e-06 ; 0.387637 2.118445e-01 8.274154e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 708 963 - N_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 1.947116e-06 ; 0.334284 -1.947116e-06 1.963175e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 708 986 - N_Lyso_91 CZ3_Lyso_126 1 0.000000e+00 1.849198e-06 ; 0.332850 -1.849198e-06 3.015650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 708 987 - N_Lyso_91 CH2_Lyso_126 1 2.169678e-03 7.901712e-06 ; 0.392242 1.489393e-01 2.434938e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 708 988 - CA_Lyso_91 CB_Lyso_92 1 0.000000e+00 3.645522e-05 ; 0.426724 -3.645522e-05 9.999975e-01 9.999987e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 718 - CA_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.686549e-05 ; 0.400175 -1.686549e-05 9.842697e-01 7.711064e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 719 - CA_Lyso_91 OD1_Lyso_92 1 0.000000e+00 6.459673e-06 ; 0.369418 -6.459673e-06 4.097448e-01 2.910001e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 709 720 - CA_Lyso_91 OD2_Lyso_92 1 0.000000e+00 6.459673e-06 ; 0.369418 -6.459673e-06 4.097448e-01 2.910001e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 709 721 - CA_Lyso_91 C_Lyso_92 1 0.000000e+00 1.146768e-05 ; 0.387516 -1.146768e-05 9.999921e-01 9.999952e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 722 - CA_Lyso_91 O_Lyso_92 1 0.000000e+00 2.200143e-06 ; 0.337705 -2.200143e-06 9.999913e-01 7.579483e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 709 723 - CA_Lyso_91 N_Lyso_93 1 0.000000e+00 1.427338e-04 ; 0.478128 -1.427338e-04 1.649146e-02 4.942179e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 724 - CA_Lyso_91 CA_Lyso_93 1 0.000000e+00 7.244229e-04 ; 0.547435 -7.244229e-04 5.552836e-02 5.002094e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 725 - CA_Lyso_91 N_Lyso_95 1 0.000000e+00 1.243690e-05 ; 0.390145 -1.243690e-05 1.931000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 736 - CA_Lyso_91 CA_Lyso_95 1 2.591526e-02 4.948333e-04 ; 0.516992 3.393065e-01 9.866051e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 737 - CA_Lyso_91 CB_Lyso_95 1 8.429992e-03 5.225568e-05 ; 0.428599 3.399859e-01 9.997252e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 738 - CA_Lyso_91 CG_Lyso_95 1 2.257423e-02 3.943394e-04 ; 0.509381 3.230694e-01 7.194828e-01 2.504100e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 739 - CA_Lyso_91 CD_Lyso_95 1 1.697650e-02 2.151502e-04 ; 0.482854 3.348841e-01 9.053068e-01 5.723475e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 740 - CA_Lyso_91 NE_Lyso_95 1 0.000000e+00 1.662893e-05 ; 0.399704 -1.662893e-05 4.975000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 741 - CA_Lyso_91 NH1_Lyso_95 1 0.000000e+00 1.833223e-05 ; 0.402966 -1.833223e-05 1.125000e-07 8.297600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 743 - CA_Lyso_91 NH2_Lyso_95 1 0.000000e+00 1.833223e-05 ; 0.402966 -1.833223e-05 1.125000e-07 8.297600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 744 - CA_Lyso_91 C_Lyso_95 1 1.559339e-02 2.000646e-04 ; 0.483844 3.038442e-01 4.950666e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 745 - CA_Lyso_91 O_Lyso_95 1 0.000000e+00 5.884786e-06 ; 0.366559 -5.884786e-06 8.547750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 709 746 - CA_Lyso_91 N_Lyso_96 1 1.180425e-02 1.090864e-04 ; 0.458095 3.193349e-01 6.690871e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 747 - CA_Lyso_91 CA_Lyso_96 1 2.642942e-02 5.142326e-04 ; 0.518615 3.395906e-01 9.920707e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 748 - CA_Lyso_91 CB_Lyso_96 1 2.300303e-02 3.922408e-04 ; 0.507335 3.372543e-01 9.480089e-01 6.314500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 749 - CA_Lyso_91 CG_Lyso_96 1 5.966143e-03 2.617302e-05 ; 0.404601 3.399958e-01 9.999179e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 750 - CA_Lyso_91 CD_Lyso_96 1 1.244662e-02 1.139252e-04 ; 0.457363 3.399566e-01 9.991561e-01 3.429475e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 751 - CA_Lyso_91 NE_Lyso_96 1 6.728588e-03 3.331555e-05 ; 0.412845 3.397355e-01 9.948690e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 752 - CA_Lyso_91 CZ_Lyso_96 1 1.495932e-02 1.749400e-04 ; 0.476427 3.197973e-01 6.751309e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 753 - CA_Lyso_91 NH1_Lyso_96 1 9.400904e-03 8.550377e-05 ; 0.456880 2.584009e-01 2.045944e-01 1.966875e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 754 - CA_Lyso_91 NH2_Lyso_96 1 9.400904e-03 8.550377e-05 ; 0.456880 2.584009e-01 2.045944e-01 1.966875e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 755 - CA_Lyso_91 CA_Lyso_121 1 0.000000e+00 1.015739e-04 ; 0.464763 -1.015739e-04 3.557250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 932 - CA_Lyso_91 CB_Lyso_121 1 0.000000e+00 4.534556e-05 ; 0.434555 -4.534556e-05 8.079500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 933 - CA_Lyso_91 CG_Lyso_121 1 0.000000e+00 9.006397e-05 ; 0.460129 -9.006397e-05 1.135650e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 934 - CA_Lyso_91 CD1_Lyso_121 1 0.000000e+00 6.018450e-05 ; 0.444929 -6.018450e-05 5.250000e-08 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 709 935 - CA_Lyso_91 CD2_Lyso_121 1 0.000000e+00 5.003220e-05 ; 0.438131 -5.003220e-05 8.875000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 709 936 - CA_Lyso_91 C_Lyso_121 1 0.000000e+00 1.808469e-05 ; 0.402509 -1.808469e-05 1.050775e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 937 - CA_Lyso_91 O_Lyso_121 1 0.000000e+00 5.196323e-06 ; 0.362778 -5.196323e-06 2.557325e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 709 938 - CA_Lyso_91 N_Lyso_122 1 0.000000e+00 1.110390e-05 ; 0.386476 -1.110390e-05 6.181000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 709 939 - CA_Lyso_91 CA_Lyso_122 1 9.762200e-03 2.279012e-04 ; 0.534605 1.045415e-01 1.026947e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 709 940 - CA_Lyso_91 CD_Lyso_122 1 0.000000e+00 2.069706e-05 ; 0.407061 -2.069706e-05 2.797750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 943 - CA_Lyso_91 OE1_Lyso_122 1 0.000000e+00 9.243280e-06 ; 0.380615 -9.243280e-06 4.075000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 709 944 - CA_Lyso_91 NE2_Lyso_122 1 0.000000e+00 2.325127e-05 ; 0.411027 -2.325127e-05 7.630000e-06 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 709 945 - CA_Lyso_91 CG_Lyso_124 1 8.522815e-03 1.992242e-04 ; 0.534720 9.115156e-02 7.915337e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 960 - CA_Lyso_91 CD_Lyso_124 1 8.182469e-03 1.874686e-04 ; 0.532935 8.928536e-02 7.633247e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 961 - CA_Lyso_91 CE_Lyso_124 1 1.876190e-02 3.481572e-04 ; 0.514537 2.527659e-01 1.833605e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 709 962 - CA_Lyso_91 NZ_Lyso_124 1 4.544652e-03 2.042852e-05 ; 0.406246 2.527577e-01 1.833315e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 709 963 - CA_Lyso_91 CE2_Lyso_126 1 0.000000e+00 1.654876e-05 ; 0.399543 -1.654876e-05 2.287725e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 984 - CA_Lyso_91 CE3_Lyso_126 1 0.000000e+00 1.588131e-05 ; 0.398175 -1.588131e-05 3.208025e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 985 - CA_Lyso_91 CZ2_Lyso_126 1 9.535277e-03 1.007722e-04 ; 0.468455 2.255619e-01 1.080359e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 986 - CA_Lyso_91 CZ3_Lyso_126 1 1.061146e-02 1.097953e-04 ; 0.466804 2.563933e-01 1.967612e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 987 - CA_Lyso_91 CH2_Lyso_126 1 6.854978e-03 3.952389e-05 ; 0.423457 2.972299e-01 4.353167e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 709 988 - CB_Lyso_91 CA_Lyso_92 1 0.000000e+00 1.922791e-05 ; 0.404571 -1.922791e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 717 - CB_Lyso_91 CB_Lyso_92 1 0.000000e+00 2.355019e-05 ; 0.411465 -2.355019e-05 7.390219e-01 4.721467e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 718 - CB_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.947978e-05 ; 0.405010 -1.947978e-05 1.447132e-01 9.325728e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 719 - CB_Lyso_91 OD1_Lyso_92 1 0.000000e+00 2.966999e-05 ; 0.419462 -2.966999e-05 2.572082e-02 4.059873e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 710 720 - CB_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.966999e-05 ; 0.419462 -2.966999e-05 2.572082e-02 4.059873e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 710 721 - CB_Lyso_91 C_Lyso_92 1 0.000000e+00 3.514607e-06 ; 0.351148 -3.514607e-06 9.995984e-01 6.680775e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 722 - CB_Lyso_91 O_Lyso_92 1 0.000000e+00 9.072512e-07 ; 0.313673 -9.072512e-07 9.982684e-01 3.062052e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 710 723 - CB_Lyso_91 N_Lyso_93 1 0.000000e+00 5.357571e-06 ; 0.363703 -5.357571e-06 4.574500e-05 1.251683e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 724 - CB_Lyso_91 CA_Lyso_93 1 0.000000e+00 2.240184e-05 ; 0.409754 -2.240184e-05 5.090932e-03 1.722459e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 725 - CB_Lyso_91 N_Lyso_95 1 0.000000e+00 4.061418e-06 ; 0.355405 -4.061418e-06 6.725350e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 736 - CB_Lyso_91 CA_Lyso_95 1 9.446729e-03 6.562841e-05 ; 0.436819 3.399468e-01 9.989666e-01 5.551000e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 737 - CB_Lyso_91 CB_Lyso_95 1 3.249312e-03 7.763365e-06 ; 0.365631 3.399953e-01 9.999079e-01 2.500875e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 738 - CB_Lyso_91 CG_Lyso_95 1 1.451563e-02 1.624998e-04 ; 0.472973 3.241598e-01 8.668629e-01 1.586405e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 739 - CB_Lyso_91 CD_Lyso_95 1 1.287636e-02 1.307954e-04 ; 0.465372 3.169084e-01 8.649565e-01 1.822620e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 740 - CB_Lyso_91 C_Lyso_95 1 4.857387e-03 1.736802e-05 ; 0.391043 3.396215e-01 9.926670e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 745 - CB_Lyso_91 O_Lyso_95 1 5.300925e-03 2.460462e-05 ; 0.408424 2.855135e-01 3.466252e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 710 746 - CB_Lyso_91 N_Lyso_96 1 3.247597e-03 7.759493e-06 ; 0.365633 3.398058e-01 9.962316e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 747 - CB_Lyso_91 CA_Lyso_96 1 6.541002e-03 3.146036e-05 ; 0.410853 3.399891e-01 9.997876e-01 2.501700e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 748 - CB_Lyso_91 CB_Lyso_96 1 7.835666e-03 4.517256e-05 ; 0.423448 3.397951e-01 9.960235e-01 2.850625e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 749 - CB_Lyso_91 CG_Lyso_96 1 1.853412e-03 2.525854e-06 ; 0.332971 3.399975e-01 9.999508e-01 1.233982e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 750 - CB_Lyso_91 CD_Lyso_96 1 7.616421e-03 4.267399e-05 ; 0.421440 3.398433e-01 9.969570e-01 1.336097e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 751 - CB_Lyso_91 NE_Lyso_96 1 5.222772e-03 2.028676e-05 ; 0.396478 3.361472e-01 9.278189e-01 2.515350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 752 - CB_Lyso_91 CZ_Lyso_96 1 8.570732e-03 7.924427e-05 ; 0.458133 2.317437e-01 1.218354e-01 1.686950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 753 - CB_Lyso_91 NH1_Lyso_96 1 2.356460e-03 1.693858e-05 ; 0.439308 8.195643e-02 6.619365e-03 6.028125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 754 - CB_Lyso_91 NH2_Lyso_96 1 2.356460e-03 1.693858e-05 ; 0.439308 8.195643e-02 6.619365e-03 6.028125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 710 755 - CB_Lyso_91 C_Lyso_96 1 0.000000e+00 6.562610e-06 ; 0.369905 -6.562610e-06 1.059355e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 756 - CB_Lyso_91 CB_Lyso_99 1 6.598228e-03 9.320553e-05 ; 0.491665 1.167758e-01 1.302768e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 710 770 - CB_Lyso_91 CA_Lyso_121 1 0.000000e+00 5.303129e-05 ; 0.440262 -5.303129e-05 1.635750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 932 - CB_Lyso_91 CB_Lyso_121 1 0.000000e+00 1.843530e-05 ; 0.403154 -1.843530e-05 3.727575e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 933 - CB_Lyso_91 CG_Lyso_121 1 0.000000e+00 3.205745e-05 ; 0.422177 -3.205745e-05 1.278465e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 710 934 - CB_Lyso_91 CD1_Lyso_121 1 0.000000e+00 1.770838e-05 ; 0.401805 -1.770838e-05 3.856500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 710 935 - CB_Lyso_91 CD2_Lyso_121 1 0.000000e+00 1.336027e-05 ; 0.392480 -1.336027e-05 4.676900e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 710 936 - CB_Lyso_91 CB_Lyso_122 1 0.000000e+00 1.729932e-05 ; 0.401023 -1.729932e-05 6.063100e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 941 - CB_Lyso_91 CG_Lyso_122 1 0.000000e+00 1.714330e-05 ; 0.400720 -1.714330e-05 6.482025e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 942 - CB_Lyso_91 CE_Lyso_124 1 0.000000e+00 1.915914e-05 ; 0.404450 -1.915914e-05 2.734050e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 710 962 - CB_Lyso_91 NZ_Lyso_124 1 4.174353e-03 4.026092e-05 ; 0.461370 1.082018e-01 1.102705e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 710 963 - CB_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 7.307283e-06 ; 0.373233 -7.307283e-06 4.869300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 986 - CB_Lyso_91 CZ3_Lyso_126 1 4.998791e-03 4.477086e-05 ; 0.455710 1.395322e-01 2.027894e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 987 - CB_Lyso_91 CH2_Lyso_126 1 6.927812e-03 5.662207e-05 ; 0.448813 2.119075e-01 8.284311e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 710 988 - CG_Lyso_91 O_Lyso_91 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 9.998875e-01 9.994693e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 715 - CG_Lyso_91 N_Lyso_92 1 0.000000e+00 2.554550e-05 ; 0.414263 -2.554550e-05 9.999984e-01 9.999743e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 716 - CG_Lyso_91 CA_Lyso_92 1 0.000000e+00 2.004967e-04 ; 0.491861 -2.004967e-04 1.000000e+00 9.912780e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 717 - CG_Lyso_91 CB_Lyso_92 1 0.000000e+00 1.787646e-04 ; 0.487181 -1.787646e-04 1.944747e-02 2.176709e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 718 - CG_Lyso_91 CG_Lyso_92 1 0.000000e+00 4.942668e-05 ; 0.437687 -4.942668e-05 1.729180e-02 4.247145e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 719 - CG_Lyso_91 OD1_Lyso_92 1 0.000000e+00 2.471458e-05 ; 0.413123 -2.471458e-05 1.063695e-02 2.330734e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 711 720 - CG_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.471458e-05 ; 0.413123 -2.471458e-05 1.063695e-02 2.330734e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 711 721 - CG_Lyso_91 C_Lyso_92 1 0.000000e+00 5.095595e-05 ; 0.438800 -5.095595e-05 3.244032e-02 2.552961e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 722 - CG_Lyso_91 O_Lyso_92 1 0.000000e+00 2.166717e-05 ; 0.408617 -2.166717e-05 1.924410e-01 2.077968e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 723 - CG_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.566364e-05 ; 0.448171 -6.566364e-05 7.875525e-04 1.619403e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 725 - CG_Lyso_91 N_Lyso_95 1 3.922119e-03 4.076645e-05 ; 0.467158 9.433626e-02 8.421012e-03 1.495100e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 736 - CG_Lyso_91 CA_Lyso_95 1 1.396402e-02 1.433820e-04 ; 0.466209 3.399899e-01 9.998030e-01 7.587700e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 737 - CG_Lyso_91 CB_Lyso_95 1 4.108450e-03 1.241130e-05 ; 0.380210 3.399997e-01 9.999951e-01 1.319535e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 738 - CG_Lyso_91 CG_Lyso_95 1 1.414547e-02 1.733646e-04 ; 0.480165 2.885455e-01 9.791214e-01 3.581490e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 739 - CG_Lyso_91 CD_Lyso_95 1 9.523319e-03 8.272758e-05 ; 0.453395 2.740731e-01 9.792883e-01 4.746325e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 740 - CG_Lyso_91 CZ_Lyso_95 1 0.000000e+00 2.302482e-05 ; 0.410692 -2.302482e-05 2.249250e-05 3.515680e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 742 - CG_Lyso_91 NH1_Lyso_95 1 0.000000e+00 1.348227e-05 ; 0.392778 -1.348227e-05 1.734500e-05 3.008367e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 743 - CG_Lyso_91 NH2_Lyso_95 1 0.000000e+00 1.348227e-05 ; 0.392778 -1.348227e-05 1.734500e-05 3.008367e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 744 - CG_Lyso_91 C_Lyso_95 1 7.446917e-03 4.082122e-05 ; 0.419906 3.396308e-01 9.928463e-01 1.555200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 745 - CG_Lyso_91 O_Lyso_95 1 7.097880e-03 3.928687e-05 ; 0.420584 3.205899e-01 6.856167e-01 2.497275e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 746 - CG_Lyso_91 N_Lyso_96 1 6.932346e-03 3.571895e-05 ; 0.415594 3.363580e-01 9.316296e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 747 - CG_Lyso_91 CA_Lyso_96 1 1.454899e-02 1.557628e-04 ; 0.469467 3.397362e-01 9.948831e-01 5.016000e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 748 - CG_Lyso_91 CB_Lyso_96 1 2.155572e-02 3.569751e-04 ; 0.504870 3.254071e-01 7.529432e-01 7.225850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 749 - CG_Lyso_91 CG_Lyso_96 1 8.774686e-03 5.665007e-05 ; 0.431514 3.397838e-01 9.958056e-01 1.040593e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 750 - CG_Lyso_91 CD_Lyso_96 1 2.324635e-02 4.446624e-04 ; 0.517145 3.038220e-01 4.948528e-01 1.216357e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 751 - CG_Lyso_91 NE_Lyso_96 1 8.642727e-03 8.878596e-05 ; 0.466246 2.103281e-01 8.033743e-02 3.706650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 752 - CG_Lyso_91 CZ_Lyso_96 1 0.000000e+00 1.553250e-05 ; 0.397439 -1.553250e-05 3.828000e-04 7.849325e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 753 - CG_Lyso_91 NH1_Lyso_96 1 0.000000e+00 1.202155e-05 ; 0.389042 -1.202155e-05 2.774750e-05 7.364575e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 754 - CG_Lyso_91 NH2_Lyso_96 1 0.000000e+00 1.202155e-05 ; 0.389042 -1.202155e-05 2.774750e-05 7.364575e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 755 - CG_Lyso_91 CA_Lyso_99 1 2.323921e-02 7.748065e-04 ; 0.567321 1.742566e-01 3.983765e-02 2.501950e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 769 - CG_Lyso_91 CB_Lyso_99 1 1.622523e-02 2.188498e-04 ; 0.487894 3.007292e-01 4.659693e-01 1.804425e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 711 770 - CG_Lyso_91 CD1_Lyso_118 1 0.000000e+00 3.079534e-05 ; 0.420766 -3.079534e-05 1.883800e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 711 908 - CG_Lyso_91 C_Lyso_118 1 0.000000e+00 1.584832e-05 ; 0.398106 -1.584832e-05 3.262075e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 910 - CG_Lyso_91 CA_Lyso_121 1 2.709847e-02 5.554548e-04 ; 0.523139 3.305070e-01 8.314413e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 932 - CG_Lyso_91 CB_Lyso_121 1 1.302584e-02 1.257179e-04 ; 0.461422 3.374072e-01 9.508324e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 933 - CG_Lyso_91 CG_Lyso_121 1 2.428144e-02 4.418568e-04 ; 0.512863 3.335857e-01 8.827360e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 934 - CG_Lyso_91 CD1_Lyso_121 1 1.601433e-02 2.055743e-04 ; 0.483886 3.118810e-01 5.788080e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 711 935 - CG_Lyso_91 CD2_Lyso_121 1 1.423937e-02 1.641360e-04 ; 0.475283 3.088288e-01 5.454540e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 711 936 - CG_Lyso_91 C_Lyso_121 1 1.257917e-02 1.309109e-04 ; 0.467255 3.021818e-01 4.793192e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 937 - CG_Lyso_91 O_Lyso_121 1 6.544581e-03 3.775234e-05 ; 0.423490 2.836351e-01 3.341926e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 938 - CG_Lyso_91 N_Lyso_122 1 6.228430e-03 5.314491e-05 ; 0.452044 1.824885e-01 4.675328e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 711 939 - CG_Lyso_91 CA_Lyso_122 1 2.559321e-02 5.407563e-04 ; 0.525791 3.028222e-01 4.853253e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 940 - CG_Lyso_91 CB_Lyso_122 1 4.110680e-03 3.185122e-05 ; 0.444838 1.326298e-01 1.773186e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 941 - CG_Lyso_91 CG_Lyso_122 1 2.544289e-03 1.731968e-05 ; 0.435340 9.344006e-02 8.275530e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 942 - CG_Lyso_91 CD_Lyso_122 1 0.000000e+00 1.464104e-05 ; 0.395486 -1.464104e-05 6.012925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 943 - CG_Lyso_91 OE1_Lyso_122 1 0.000000e+00 4.310767e-06 ; 0.357174 -4.310767e-06 1.047057e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 944 - CG_Lyso_91 NE2_Lyso_122 1 0.000000e+00 1.497533e-05 ; 0.396231 -1.497533e-05 5.058400e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 711 945 - CG_Lyso_91 C_Lyso_122 1 0.000000e+00 1.524347e-05 ; 0.396817 -1.524347e-05 4.431550e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 946 - CG_Lyso_91 O_Lyso_122 1 0.000000e+00 6.216500e-06 ; 0.368238 -6.216500e-06 5.041250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 711 947 - CG_Lyso_91 CA_Lyso_124 1 0.000000e+00 9.269047e-05 ; 0.461232 -9.269047e-05 8.713750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 958 - CG_Lyso_91 CD_Lyso_124 1 0.000000e+00 3.311305e-05 ; 0.423318 -3.311305e-05 1.026637e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 961 - CG_Lyso_91 CE_Lyso_124 1 5.476295e-03 8.846774e-05 ; 0.502786 8.474786e-02 6.988597e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 711 962 - CG_Lyso_91 NZ_Lyso_124 1 7.896773e-03 8.396094e-05 ; 0.468926 1.856787e-01 4.974539e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 711 963 - CG_Lyso_91 CD2_Lyso_126 1 0.000000e+00 1.834204e-05 ; 0.402984 -1.834204e-05 9.223500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 982 - CG_Lyso_91 CE2_Lyso_126 1 0.000000e+00 1.874954e-05 ; 0.403722 -1.874954e-05 7.503250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 984 - CG_Lyso_91 CE3_Lyso_126 1 4.873749e-03 5.145993e-05 ; 0.468383 1.153977e-01 1.268319e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 985 - CG_Lyso_91 CZ2_Lyso_126 1 4.301117e-03 4.567246e-05 ; 0.468827 1.012624e-01 9.635082e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 986 - CG_Lyso_91 CZ3_Lyso_126 1 8.991129e-03 6.185729e-05 ; 0.436110 3.267214e-01 7.724345e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 987 - CG_Lyso_91 CH2_Lyso_126 1 9.259889e-03 6.600055e-05 ; 0.438689 3.247910e-01 7.439777e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 711 988 - CG_Lyso_91 CA_Lyso_153 1 0.000000e+00 9.669964e-05 ; 0.462863 -9.669964e-05 5.815750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 711 1203 - CD1_Lyso_91 C_Lyso_91 1 0.000000e+00 6.664707e-05 ; 0.448727 -6.664707e-05 9.396476e-01 9.551431e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 714 - CD1_Lyso_91 O_Lyso_91 1 0.000000e+00 3.814054e-06 ; 0.353548 -3.814054e-06 3.955675e-04 1.799473e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 712 715 - CD1_Lyso_91 N_Lyso_92 1 0.000000e+00 5.929571e-06 ; 0.366791 -5.929571e-06 2.045983e-02 3.071138e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 716 - CD1_Lyso_91 CA_Lyso_92 1 0.000000e+00 8.703593e-05 ; 0.458819 -8.703593e-05 1.499380e-02 2.537125e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 717 - CD1_Lyso_91 CB_Lyso_92 1 0.000000e+00 5.874158e-06 ; 0.366504 -5.874158e-06 3.865017e-03 5.704299e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 718 - CD1_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.416188e-05 ; 0.394391 -1.416188e-05 6.132602e-03 1.254572e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 719 - CD1_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.319602e-06 ; 0.323621 -1.319602e-06 3.697015e-03 7.905592e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 712 720 - CD1_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.319602e-06 ; 0.323621 -1.319602e-06 3.697015e-03 7.905592e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 712 721 - CD1_Lyso_91 C_Lyso_92 1 0.000000e+00 4.467701e-06 ; 0.358240 -4.467701e-06 5.116800e-04 6.192574e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 722 - CD1_Lyso_91 O_Lyso_92 1 0.000000e+00 4.628886e-06 ; 0.359299 -4.628886e-06 2.401610e-03 6.997120e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 712 723 - CD1_Lyso_91 CA_Lyso_95 1 9.010340e-03 5.988925e-05 ; 0.433612 3.389015e-01 9.788661e-01 1.063228e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 737 - CD1_Lyso_91 CB_Lyso_95 1 3.608844e-03 9.601566e-06 ; 0.372245 3.391050e-01 9.970450e-01 1.364475e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 738 - CD1_Lyso_91 CG_Lyso_95 1 9.251823e-03 8.864972e-05 ; 0.460866 2.413889e-01 5.431489e-01 4.970322e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 739 - CD1_Lyso_91 CD_Lyso_95 1 4.721268e-03 2.484052e-05 ; 0.417046 2.243348e-01 4.851703e-01 6.185602e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 740 - CD1_Lyso_91 NE_Lyso_95 1 0.000000e+00 2.965596e-06 ; 0.346212 -2.965596e-06 1.174107e-03 2.008165e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 741 - CD1_Lyso_91 CZ_Lyso_95 1 0.000000e+00 9.106145e-06 ; 0.380141 -9.106145e-06 1.096750e-05 5.025203e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 742 - CD1_Lyso_91 NH1_Lyso_95 1 0.000000e+00 5.151165e-06 ; 0.362515 -5.151165e-06 1.364250e-05 4.527407e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 743 - CD1_Lyso_91 NH2_Lyso_95 1 0.000000e+00 5.151165e-06 ; 0.362515 -5.151165e-06 1.364250e-05 4.527407e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 744 - CD1_Lyso_91 C_Lyso_95 1 2.987910e-03 6.593548e-06 ; 0.360821 3.384979e-01 9.712127e-01 4.995650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 745 - CD1_Lyso_91 O_Lyso_95 1 1.766656e-03 2.326647e-06 ; 0.331078 3.353617e-01 9.137541e-01 4.813100e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 712 746 - CD1_Lyso_91 N_Lyso_96 1 3.805816e-03 1.087242e-05 ; 0.376686 3.330499e-01 8.735868e-01 2.499900e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 747 - CD1_Lyso_91 CA_Lyso_96 1 5.500894e-03 2.236542e-05 ; 0.399507 3.382435e-01 9.664213e-01 9.236725e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 748 - CD1_Lyso_91 CB_Lyso_96 1 1.134282e-02 1.037588e-04 ; 0.457317 3.099964e-01 5.579807e-01 1.000352e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 749 - CD1_Lyso_91 CG_Lyso_96 1 6.713232e-03 3.359008e-05 ; 0.413568 3.354225e-01 9.148358e-01 1.166772e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 750 - CD1_Lyso_91 CD_Lyso_96 1 9.927654e-03 1.263237e-04 ; 0.483177 1.950511e-01 5.969022e-02 1.248430e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 751 - CD1_Lyso_91 NE_Lyso_96 1 0.000000e+00 2.798850e-06 ; 0.344547 -2.798850e-06 1.175307e-03 6.423150e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 752 - CD1_Lyso_91 C_Lyso_96 1 5.703536e-03 4.649165e-05 ; 0.448613 1.749256e-01 4.035925e-02 2.501650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 756 - CD1_Lyso_91 CA_Lyso_98 1 0.000000e+00 5.084605e-05 ; 0.438721 -5.084605e-05 7.075000e-07 6.248500e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 764 - CD1_Lyso_91 N_Lyso_99 1 2.997522e-03 2.028774e-05 ; 0.434922 1.107213e-01 1.158074e-02 2.501850e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 768 - CD1_Lyso_91 CA_Lyso_99 1 1.501002e-02 1.800612e-04 ; 0.478454 3.128112e-01 5.893731e-01 5.000525e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 769 - CD1_Lyso_91 CB_Lyso_99 1 2.683472e-03 5.380212e-06 ; 0.355100 3.346069e-01 9.004408e-01 2.501575e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 712 770 - CD1_Lyso_91 CA_Lyso_118 1 3.538540e-03 4.382748e-05 ; 0.481010 7.142361e-02 5.393447e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 905 - CD1_Lyso_91 CG_Lyso_118 1 3.039583e-03 2.881681e-05 ; 0.460050 8.015344e-02 6.391312e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 907 - CD1_Lyso_91 CD2_Lyso_118 1 1.494594e-03 4.635387e-06 ; 0.381880 1.204760e-01 1.399959e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 712 909 - CD1_Lyso_91 C_Lyso_118 1 0.000000e+00 5.321131e-06 ; 0.363497 -5.321131e-06 5.850550e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 910 - CD1_Lyso_91 CA_Lyso_121 1 1.318117e-02 1.550384e-04 ; 0.476886 2.801617e-01 3.123663e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 932 - CD1_Lyso_91 CB_Lyso_121 1 6.745882e-03 3.494683e-05 ; 0.415970 3.255440e-01 7.549509e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 933 - CD1_Lyso_91 CG_Lyso_121 1 1.145113e-02 1.004634e-04 ; 0.454144 3.263090e-01 7.662647e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 934 - CD1_Lyso_91 CD1_Lyso_121 1 5.796654e-03 2.606012e-05 ; 0.406256 3.223430e-01 7.093925e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 712 935 - CD1_Lyso_91 CD2_Lyso_121 1 5.069296e-03 2.188982e-05 ; 0.403536 2.934899e-01 4.047816e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 712 936 - CD1_Lyso_91 C_Lyso_121 1 2.649239e-03 9.080577e-06 ; 0.388298 1.932275e-01 5.761064e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 937 - CD1_Lyso_91 O_Lyso_121 1 7.375528e-04 8.748928e-07 ; 0.325357 1.554431e-01 2.763202e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 712 938 - CD1_Lyso_91 N_Lyso_122 1 1.906716e-03 8.486358e-06 ; 0.405576 1.071003e-01 1.079336e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 712 939 - CD1_Lyso_91 CA_Lyso_122 1 6.444323e-03 6.098271e-05 ; 0.459909 1.702503e-01 3.685191e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 940 - CD1_Lyso_91 CG_Lyso_122 1 0.000000e+00 1.160309e-05 ; 0.387895 -1.160309e-05 1.282140e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 942 - CD1_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.331041e-06 ; 0.363553 -5.331041e-06 5.770000e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 943 - CD1_Lyso_91 NE2_Lyso_122 1 0.000000e+00 6.449236e-06 ; 0.369368 -6.449236e-06 1.202275e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 712 945 - CD1_Lyso_91 C_Lyso_122 1 0.000000e+00 6.048568e-06 ; 0.367399 -6.048568e-06 2.114700e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 946 - CD1_Lyso_91 O_Lyso_122 1 0.000000e+00 2.247941e-06 ; 0.338310 -2.247941e-06 5.109750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 712 947 - CD1_Lyso_91 CA_Lyso_124 1 0.000000e+00 2.621986e-05 ; 0.415164 -2.621986e-05 6.737200e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 958 - CD1_Lyso_91 CG_Lyso_124 1 0.000000e+00 1.158795e-05 ; 0.387853 -1.158795e-05 1.293327e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 960 - CD1_Lyso_91 CD_Lyso_124 1 0.000000e+00 1.487332e-05 ; 0.396005 -1.487332e-05 1.962600e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 961 - CD1_Lyso_91 CE_Lyso_124 1 0.000000e+00 1.248270e-05 ; 0.390265 -1.248270e-05 7.739125e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 712 962 - CD1_Lyso_91 NZ_Lyso_124 1 0.000000e+00 4.886048e-06 ; 0.360922 -4.886048e-06 1.071880e-03 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 712 963 - CD1_Lyso_91 CD2_Lyso_126 1 0.000000e+00 6.068005e-06 ; 0.367497 -6.068005e-06 2.057975e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 982 - CD1_Lyso_91 CE2_Lyso_126 1 0.000000e+00 6.766313e-06 ; 0.370848 -6.766313e-06 7.748000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 984 - CD1_Lyso_91 CE3_Lyso_126 1 2.789092e-03 1.621966e-05 ; 0.424062 1.199013e-01 1.384401e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 985 - CD1_Lyso_91 CZ2_Lyso_126 1 2.976258e-03 2.007139e-05 ; 0.434661 1.103326e-01 1.149353e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 986 - CD1_Lyso_91 CZ3_Lyso_126 1 1.165494e-03 1.831848e-06 ; 0.340981 1.853833e-01 4.946048e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 987 - CD1_Lyso_91 CH2_Lyso_126 1 1.016697e-03 1.529204e-06 ; 0.338490 1.689887e-01 3.595885e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 712 988 - CD1_Lyso_91 CA_Lyso_153 1 0.000000e+00 3.543050e-05 ; 0.425711 -3.543050e-05 5.180500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 712 1203 - CD1_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.203377e-05 ; 0.389075 -1.203377e-05 9.553750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 712 1204 - CD2_Lyso_91 C_Lyso_91 1 0.000000e+00 1.690812e-05 ; 0.400259 -1.690812e-05 9.994725e-01 9.976161e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 714 - CD2_Lyso_91 O_Lyso_91 1 0.000000e+00 3.003966e-06 ; 0.346584 -3.003966e-06 5.669750e-05 2.232223e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 715 - CD2_Lyso_91 N_Lyso_92 1 0.000000e+00 1.343449e-05 ; 0.392662 -1.343449e-05 8.079469e-01 5.129039e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 716 - CD2_Lyso_91 CA_Lyso_92 1 0.000000e+00 5.239397e-05 ; 0.439818 -5.239397e-05 3.286806e-01 2.848968e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 717 - CD2_Lyso_91 CB_Lyso_92 1 0.000000e+00 4.381669e-06 ; 0.357660 -4.381669e-06 3.236060e-03 2.268454e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 718 - CD2_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.298185e-05 ; 0.391542 -1.298185e-05 2.046288e-02 1.315014e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 719 - CD2_Lyso_91 OD1_Lyso_92 1 6.853937e-04 1.654685e-06 ; 0.366265 7.097490e-02 3.574177e-02 8.990657e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 713 720 - CD2_Lyso_91 OD2_Lyso_92 1 6.853937e-04 1.654685e-06 ; 0.366265 7.097490e-02 3.574177e-02 8.990657e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 713 721 - CD2_Lyso_91 C_Lyso_92 1 0.000000e+00 4.770404e-06 ; 0.360202 -4.770404e-06 1.223300e-04 2.756092e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 722 - CD2_Lyso_91 O_Lyso_92 1 0.000000e+00 1.792133e-06 ; 0.331982 -1.792133e-06 4.044515e-03 4.641576e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 723 - CD2_Lyso_91 N_Lyso_95 1 0.000000e+00 4.772827e-06 ; 0.360217 -4.772827e-06 1.008750e-05 2.496175e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 736 - CD2_Lyso_91 CA_Lyso_95 1 1.191291e-02 1.046833e-04 ; 0.454266 3.389209e-01 9.792350e-01 1.208660e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 737 - CD2_Lyso_91 CB_Lyso_95 1 2.435075e-03 4.360361e-06 ; 0.348472 3.399714e-01 9.994441e-01 1.219772e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 738 - CD2_Lyso_91 CG_Lyso_95 1 6.029238e-03 2.927467e-05 ; 0.411502 3.104366e-01 9.789642e-01 2.339500e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 739 - CD2_Lyso_91 CD_Lyso_95 1 2.172536e-03 4.115953e-06 ; 0.351763 2.866840e-01 9.845547e-01 3.734107e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 740 - CD2_Lyso_91 NE_Lyso_95 1 5.746302e-03 3.674703e-05 ; 0.430830 2.246439e-01 1.061243e-01 1.329402e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 741 - CD2_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.316036e-06 ; 0.363468 -5.316036e-06 1.287125e-03 2.937793e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 742 - CD2_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.283448e-06 ; 0.349162 -3.283448e-06 8.028450e-04 2.954285e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 743 - CD2_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.283448e-06 ; 0.349162 -3.283448e-06 8.028450e-04 2.954285e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 744 - CD2_Lyso_91 C_Lyso_95 1 3.382714e-03 9.455377e-06 ; 0.375320 3.025461e-01 4.827267e-01 2.497500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 745 - CD2_Lyso_91 O_Lyso_95 1 1.018410e-03 1.267545e-06 ; 0.327975 2.045604e-01 7.181402e-02 7.500475e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 746 - CD2_Lyso_91 N_Lyso_96 1 1.200938e-03 1.905203e-06 ; 0.341510 1.892519e-01 5.332478e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 747 - CD2_Lyso_91 CA_Lyso_96 1 3.780780e-03 1.502506e-05 ; 0.397990 2.378409e-01 1.371716e-01 3.724000e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 748 - CD2_Lyso_91 CB_Lyso_96 1 3.665295e-03 2.279158e-05 ; 0.428823 1.473613e-01 2.361359e-02 2.501650e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 749 - CD2_Lyso_91 CG_Lyso_96 1 2.361901e-03 7.781490e-06 ; 0.385745 1.792258e-01 4.387919e-02 4.642325e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 750 - CD2_Lyso_91 CD_Lyso_96 1 3.942855e-03 4.630046e-05 ; 0.476756 8.394142e-02 6.879860e-03 7.493250e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 751 - CD2_Lyso_91 NE_Lyso_96 1 0.000000e+00 4.932647e-06 ; 0.361207 -4.932647e-06 6.862500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 752 - CD2_Lyso_91 O_Lyso_96 1 0.000000e+00 2.378411e-06 ; 0.339905 -2.378411e-06 2.879500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 757 - CD2_Lyso_91 N_Lyso_99 1 0.000000e+00 3.359157e-06 ; 0.349826 -3.359157e-06 3.045225e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 768 - CD2_Lyso_91 CA_Lyso_99 1 7.487438e-03 9.833326e-05 ; 0.485730 1.425299e-01 2.149615e-02 7.649250e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 769 - CD2_Lyso_91 CB_Lyso_99 1 1.860226e-03 4.902179e-06 ; 0.371653 1.764747e-01 4.159344e-02 2.500700e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 713 770 - CD2_Lyso_91 CB_Lyso_118 1 0.000000e+00 1.353079e-05 ; 0.392895 -1.353079e-05 4.240875e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 906 - CD2_Lyso_91 CG_Lyso_118 1 0.000000e+00 2.886960e-05 ; 0.418508 -2.886960e-05 3.220850e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 907 - CD2_Lyso_91 CD1_Lyso_118 1 0.000000e+00 1.294323e-05 ; 0.391445 -1.294323e-05 4.746500e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 713 908 - CD2_Lyso_91 C_Lyso_118 1 0.000000e+00 5.195792e-06 ; 0.362775 -5.195792e-06 6.971800e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 910 - CD2_Lyso_91 CA_Lyso_119 1 0.000000e+00 3.845085e-05 ; 0.428623 -3.845085e-05 2.233750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 913 - CD2_Lyso_91 N_Lyso_121 1 0.000000e+00 4.216323e-06 ; 0.356515 -4.216323e-06 3.857750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 931 - CD2_Lyso_91 CA_Lyso_121 1 9.882614e-03 7.243634e-05 ; 0.440738 3.370755e-01 9.447182e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 932 - CD2_Lyso_91 CB_Lyso_121 1 4.609654e-03 1.570553e-05 ; 0.387910 3.382392e-01 9.663410e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 933 - CD2_Lyso_91 CG_Lyso_121 1 8.601522e-03 5.492404e-05 ; 0.430723 3.367659e-01 9.390487e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 934 - CD2_Lyso_91 CD1_Lyso_121 1 6.519906e-03 3.422877e-05 ; 0.416893 3.104784e-01 5.632342e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 713 935 - CD2_Lyso_91 CD2_Lyso_121 1 4.529479e-03 1.554585e-05 ; 0.388384 3.299302e-01 8.221673e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 713 936 - CD2_Lyso_91 C_Lyso_121 1 5.104317e-03 1.976978e-05 ; 0.396288 3.294682e-01 8.148147e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 937 - CD2_Lyso_91 O_Lyso_121 1 2.196270e-03 3.684707e-06 ; 0.344709 3.272716e-01 7.807441e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 938 - CD2_Lyso_91 N_Lyso_122 1 1.681764e-03 3.407273e-06 ; 0.355719 2.075215e-01 7.607053e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 713 939 - CD2_Lyso_91 CA_Lyso_122 1 8.036301e-03 5.416416e-05 ; 0.434620 2.980852e-01 4.426175e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 940 - CD2_Lyso_91 CB_Lyso_122 1 1.204231e-03 3.163024e-06 ; 0.371449 1.146192e-01 1.249263e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 941 - CD2_Lyso_91 CG_Lyso_122 1 1.086377e-03 3.675201e-06 ; 0.387451 8.028238e-02 6.407357e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 942 - CD2_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.767438e-06 ; 0.365945 -5.767438e-06 3.133625e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 943 - CD2_Lyso_91 OE1_Lyso_122 1 0.000000e+00 2.483998e-06 ; 0.341137 -2.483998e-06 1.810250e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 944 - CD2_Lyso_91 NE2_Lyso_122 1 0.000000e+00 5.619719e-06 ; 0.365154 -5.619719e-06 3.838875e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 713 945 - CD2_Lyso_91 O_Lyso_122 1 0.000000e+00 2.032148e-06 ; 0.335477 -2.032148e-06 1.319400e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 713 947 - CD2_Lyso_91 CA_Lyso_124 1 7.319687e-03 1.388634e-04 ; 0.516435 9.645775e-02 8.775670e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 958 - CD2_Lyso_91 CB_Lyso_124 1 0.000000e+00 1.253148e-05 ; 0.390391 -1.253148e-05 7.525475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 959 - CD2_Lyso_91 CG_Lyso_124 1 4.740525e-03 3.801300e-05 ; 0.447388 1.477953e-01 2.381373e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 960 - CD2_Lyso_91 CD_Lyso_124 1 2.244460e-03 1.358239e-05 ; 0.426885 9.272305e-02 8.160950e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 961 - CD2_Lyso_91 CE_Lyso_124 1 1.988770e-03 7.354923e-06 ; 0.393247 1.344408e-01 1.836742e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 962 - CD2_Lyso_91 NZ_Lyso_124 1 3.601804e-03 1.534222e-05 ; 0.402619 2.113937e-01 8.201939e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 713 963 - CD2_Lyso_91 CB_Lyso_126 1 0.000000e+00 1.799104e-05 ; 0.402335 -1.799104e-05 3.279000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 713 979 - CD2_Lyso_91 CD2_Lyso_126 1 0.000000e+00 4.745815e-06 ; 0.360047 -4.745815e-06 1.308352e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 982 - CD2_Lyso_91 CE2_Lyso_126 1 0.000000e+00 5.547468e-06 ; 0.364761 -5.547468e-06 4.262725e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 984 - CD2_Lyso_91 CE3_Lyso_126 1 7.250298e-03 4.245594e-05 ; 0.424552 3.095375e-01 5.530235e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 985 - CD2_Lyso_91 CZ2_Lyso_126 1 8.088417e-03 5.486905e-05 ; 0.435088 2.980847e-01 4.426131e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 986 - CD2_Lyso_91 CZ3_Lyso_126 1 1.650540e-03 2.019178e-06 ; 0.327033 3.373009e-01 9.488684e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 987 - CD2_Lyso_91 CH2_Lyso_126 1 1.784535e-03 2.367625e-06 ; 0.331486 3.362614e-01 9.298812e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 713 988 - CD2_Lyso_91 CA_Lyso_153 1 0.000000e+00 2.808597e-05 ; 0.417549 -2.808597e-05 4.006425e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 713 1203 - CD2_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.057192e-05 ; 0.384898 -1.057192e-05 2.941025e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 713 1204 - C_Lyso_91 CG_Lyso_92 1 0.000000e+00 5.283773e-06 ; 0.363283 -5.283773e-06 9.975697e-01 9.262491e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 714 719 - C_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.539571e-06 ; 0.327806 -1.539571e-06 3.856943e-01 3.537162e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 714 720 - C_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.539571e-06 ; 0.327806 -1.539571e-06 3.856943e-01 3.537162e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 714 721 - C_Lyso_91 O_Lyso_92 1 0.000000e+00 7.596569e-07 ; 0.309066 -7.596569e-07 1.000000e+00 9.468888e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 714 723 - C_Lyso_91 N_Lyso_93 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.512048e-01 9.813606e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 714 724 - C_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.150218e-05 ; 0.445732 -6.150218e-05 6.806485e-01 8.883249e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 714 725 - C_Lyso_91 CA_Lyso_95 1 1.451075e-02 2.058987e-04 ; 0.492033 2.556620e-01 1.939831e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 714 737 - C_Lyso_91 CB_Lyso_95 1 9.574487e-03 7.073207e-05 ; 0.441316 3.240072e-01 7.327237e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 738 - C_Lyso_91 CD_Lyso_95 1 5.983653e-03 6.011081e-05 ; 0.464513 1.489088e-01 2.433494e-02 4.576700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 740 - C_Lyso_91 C_Lyso_95 1 0.000000e+00 3.113675e-06 ; 0.347621 -3.113675e-06 3.626800e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 714 745 - C_Lyso_91 N_Lyso_96 1 3.558455e-03 1.801749e-05 ; 0.414386 1.756987e-01 4.097055e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 714 747 - C_Lyso_91 CA_Lyso_96 1 1.630660e-02 2.218506e-04 ; 0.488596 2.996443e-01 4.562423e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 714 748 - C_Lyso_91 CB_Lyso_96 1 1.088590e-02 9.414011e-05 ; 0.453056 3.146979e-01 6.113963e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 749 - C_Lyso_91 CG_Lyso_96 1 2.991581e-03 6.581820e-06 ; 0.360640 3.399348e-01 9.987320e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 750 - C_Lyso_91 CD_Lyso_96 1 4.594772e-03 1.552734e-05 ; 0.387381 3.399154e-01 9.983572e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 751 - C_Lyso_91 NE_Lyso_96 1 2.330235e-03 3.996589e-06 ; 0.345978 3.396644e-01 9.934951e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 714 752 - C_Lyso_91 CZ_Lyso_96 1 5.709655e-03 2.531807e-05 ; 0.405325 3.219060e-01 7.033899e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 714 753 - C_Lyso_91 NH1_Lyso_96 1 3.390896e-03 1.179819e-05 ; 0.389269 2.436428e-01 1.535542e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 714 754 - C_Lyso_91 NH2_Lyso_96 1 3.390896e-03 1.179819e-05 ; 0.389269 2.436428e-01 1.535542e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 714 755 - C_Lyso_91 CE_Lyso_124 1 0.000000e+00 9.515558e-06 ; 0.381537 -9.515558e-06 4.857500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 714 962 - C_Lyso_91 NZ_Lyso_124 1 3.247220e-03 1.859107e-05 ; 0.422960 1.417943e-01 2.119087e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 714 963 - C_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 3.898288e-06 ; 0.354193 -3.898288e-06 4.926750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 714 986 - O_Lyso_91 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 715 - O_Lyso_91 CB_Lyso_92 1 0.000000e+00 9.399613e-06 ; 0.381147 -9.399613e-06 1.000000e+00 9.997818e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 715 718 - O_Lyso_91 CG_Lyso_92 1 0.000000e+00 3.672496e-06 ; 0.352436 -3.672496e-06 7.426992e-02 2.229841e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 715 719 - O_Lyso_91 OD1_Lyso_92 1 0.000000e+00 3.387121e-06 ; 0.350068 -3.387121e-06 9.233083e-02 3.388100e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 715 720 - O_Lyso_91 OD2_Lyso_92 1 0.000000e+00 3.387121e-06 ; 0.350068 -3.387121e-06 9.233083e-02 3.388100e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 715 721 - O_Lyso_91 C_Lyso_92 1 0.000000e+00 2.165262e-06 ; 0.337256 -2.165262e-06 9.999852e-01 9.965933e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 715 722 - O_Lyso_91 O_Lyso_92 1 0.000000e+00 3.851546e-06 ; 0.353837 -3.851546e-06 9.999983e-01 9.614155e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 715 723 - O_Lyso_91 N_Lyso_93 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.037594e-01 8.174363e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 715 724 - O_Lyso_91 CA_Lyso_93 1 0.000000e+00 4.312219e-05 ; 0.432738 -4.312219e-05 2.105475e-01 6.797400e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 715 725 - O_Lyso_91 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 728 - O_Lyso_91 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 735 - O_Lyso_91 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 746 - O_Lyso_91 N_Lyso_96 1 0.000000e+00 9.307958e-07 ; 0.314344 -9.307958e-07 2.700000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 715 747 - O_Lyso_91 CA_Lyso_96 1 3.323064e-03 2.540416e-05 ; 0.443841 1.086707e-01 1.112805e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 715 748 - O_Lyso_91 CB_Lyso_96 1 3.992303e-03 1.558940e-05 ; 0.396827 2.555981e-01 1.937422e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 715 749 - O_Lyso_91 CG_Lyso_96 1 1.443473e-03 1.533374e-06 ; 0.319428 3.397108e-01 9.943930e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 715 750 - O_Lyso_91 CD_Lyso_96 1 1.305777e-03 1.254061e-06 ; 0.314105 3.399065e-01 9.981838e-01 3.643700e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 715 751 - O_Lyso_91 NE_Lyso_96 1 3.956926e-04 1.151453e-07 ; 0.257423 3.399459e-01 9.989487e-01 5.154750e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 715 752 - O_Lyso_91 CZ_Lyso_96 1 1.125786e-03 9.331969e-07 ; 0.306492 3.395300e-01 9.909017e-01 2.507350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 715 753 - O_Lyso_91 NH1_Lyso_96 1 7.291557e-04 4.355929e-07 ; 0.290208 3.051404e-01 5.077034e-01 4.968225e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 715 754 - O_Lyso_91 NH2_Lyso_96 1 7.291557e-04 4.355929e-07 ; 0.290208 3.051404e-01 5.077034e-01 4.968225e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 715 755 - O_Lyso_91 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 757 - O_Lyso_91 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 762 - O_Lyso_91 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 767 - O_Lyso_91 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 772 - O_Lyso_91 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 780 - O_Lyso_91 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 785 - O_Lyso_91 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 788 - O_Lyso_91 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 796 - O_Lyso_91 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 803 - O_Lyso_91 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 814 - O_Lyso_91 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 820 - O_Lyso_91 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 823 - O_Lyso_91 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 831 - O_Lyso_91 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 835 - O_Lyso_91 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 841 - O_Lyso_91 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 842 - O_Lyso_91 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 844 - O_Lyso_91 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 851 - O_Lyso_91 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 855 - O_Lyso_91 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 862 - O_Lyso_91 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 867 - O_Lyso_91 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 871 - O_Lyso_91 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 882 - O_Lyso_91 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 889 - O_Lyso_91 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 894 - O_Lyso_91 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 897 - O_Lyso_91 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 903 - O_Lyso_91 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 911 - O_Lyso_91 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 922 - O_Lyso_91 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 930 - O_Lyso_91 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 938 - O_Lyso_91 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 944 - O_Lyso_91 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 947 - O_Lyso_91 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 953 - O_Lyso_91 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 956 - O_Lyso_91 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 965 - O_Lyso_91 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 976 - O_Lyso_91 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 990 - O_Lyso_91 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 995 - O_Lyso_91 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 996 - O_Lyso_91 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 998 - O_Lyso_91 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1004 - O_Lyso_91 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1005 - O_Lyso_91 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1007 - O_Lyso_91 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1012 - O_Lyso_91 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1017 - O_Lyso_91 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1024 - O_Lyso_91 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1029 - O_Lyso_91 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1032 - O_Lyso_91 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1040 - O_Lyso_91 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1045 - O_Lyso_91 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1054 - O_Lyso_91 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1060 - O_Lyso_91 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1071 - O_Lyso_91 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1085 - O_Lyso_91 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1097 - O_Lyso_91 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1102 - O_Lyso_91 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1105 - O_Lyso_91 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1111 - O_Lyso_91 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1114 - O_Lyso_91 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1121 - O_Lyso_91 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1128 - O_Lyso_91 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1133 - O_Lyso_91 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1136 - O_Lyso_91 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1147 - O_Lyso_91 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1152 - O_Lyso_91 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1161 - O_Lyso_91 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1172 - O_Lyso_91 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1179 - O_Lyso_91 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1187 - O_Lyso_91 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1194 - O_Lyso_91 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1201 - O_Lyso_91 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1206 - O_Lyso_91 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1217 - O_Lyso_91 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1224 - O_Lyso_91 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1228 - O_Lyso_91 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1235 - O_Lyso_91 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1249 - O_Lyso_91 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1254 - O_Lyso_91 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1255 - O_Lyso_91 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1257 - O_Lyso_91 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1262 - O_Lyso_91 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 715 1274 - O_Lyso_91 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1283 - O_Lyso_91 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 715 1284 - N_Lyso_92 OD1_Lyso_92 1 0.000000e+00 6.335152e-07 ; 0.304425 -6.335152e-07 9.230172e-01 7.582964e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 716 720 - N_Lyso_92 OD2_Lyso_92 1 0.000000e+00 6.335152e-07 ; 0.304425 -6.335152e-07 9.230172e-01 7.582964e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 716 721 - N_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.135403e-05 ; 0.408122 -2.135403e-05 1.000000e+00 9.998519e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 716 725 - N_Lyso_92 N_Lyso_95 1 0.000000e+00 1.158883e-06 ; 0.320138 -1.158883e-06 1.579100e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 716 736 - N_Lyso_92 CA_Lyso_95 1 1.210159e-02 1.138682e-04 ; 0.459473 3.215308e-01 6.982762e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 716 737 - N_Lyso_92 CB_Lyso_95 1 4.850408e-03 1.738174e-05 ; 0.391188 3.383789e-01 9.689682e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 738 - N_Lyso_92 CG_Lyso_95 1 7.140109e-03 4.967429e-05 ; 0.436923 2.565771e-01 1.974659e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 739 - N_Lyso_92 CD_Lyso_95 1 6.859564e-03 4.253632e-05 ; 0.428625 2.765497e-01 2.911794e-01 2.496400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 740 - N_Lyso_92 C_Lyso_95 1 0.000000e+00 1.962602e-06 ; 0.334505 -1.962602e-06 1.834325e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 716 745 - N_Lyso_92 N_Lyso_96 1 1.897644e-03 7.062104e-06 ; 0.393659 1.274780e-01 1.604158e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 716 747 - N_Lyso_92 CA_Lyso_96 1 8.207348e-03 8.966967e-05 ; 0.471057 1.878020e-01 5.184230e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 716 748 - N_Lyso_92 CB_Lyso_96 1 5.463380e-03 3.717019e-05 ; 0.435300 2.007557e-01 6.669281e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 749 - N_Lyso_92 CG_Lyso_96 1 5.009282e-03 1.859557e-05 ; 0.393495 3.373505e-01 9.497843e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 750 - N_Lyso_92 CD_Lyso_96 1 6.297984e-03 3.193051e-05 ; 0.414477 3.105541e-01 5.640644e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 716 751 - N_Lyso_92 NE_Lyso_96 1 2.650347e-03 7.501810e-06 ; 0.376106 2.340881e-01 1.275181e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 716 752 - N_Lyso_92 CZ_Lyso_96 1 1.873344e-03 8.077007e-06 ; 0.403434 1.086237e-01 1.111788e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 716 753 - N_Lyso_92 NZ_Lyso_124 1 1.527555e-03 6.930585e-06 ; 0.406876 8.417120e-02 6.910670e-03 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 716 963 - N_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.958840e-06 ; 0.334452 -1.958840e-06 1.864825e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 716 986 - CA_Lyso_92 CB_Lyso_93 1 0.000000e+00 3.414118e-05 ; 0.424398 -3.414118e-05 9.999952e-01 9.999974e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 717 726 - CA_Lyso_92 C_Lyso_93 1 0.000000e+00 1.316049e-05 ; 0.391988 -1.316049e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 727 - CA_Lyso_92 O_Lyso_93 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.062939e-02 6.726478e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 717 728 - CA_Lyso_92 N_Lyso_94 1 0.000000e+00 7.991352e-06 ; 0.376026 -7.991352e-06 9.998549e-01 4.352179e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 729 - CA_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.510175e-05 ; 0.441669 -5.510175e-05 9.991977e-01 4.158820e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 717 730 - CA_Lyso_92 CB_Lyso_94 1 0.000000e+00 1.314580e-04 ; 0.474860 -1.314580e-04 3.632367e-01 2.232804e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 717 731 - CA_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.074760e-05 ; 0.407143 -2.074760e-05 7.393975e-04 8.931604e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 717 732 - CA_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.704425e-05 ; 0.416236 -2.704425e-05 4.240250e-04 1.617276e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 717 733 - CA_Lyso_92 C_Lyso_94 1 5.313617e-03 8.020783e-05 ; 0.497131 8.800425e-02 1.134609e-01 2.049502e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 734 - CA_Lyso_92 N_Lyso_95 1 9.388736e-03 7.151091e-05 ; 0.443569 3.081640e-01 9.105722e-01 2.274377e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 736 - CA_Lyso_92 CA_Lyso_95 1 1.377500e-02 1.885759e-04 ; 0.489102 2.515574e-01 1.000000e+00 7.509175e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 717 737 - CA_Lyso_92 CB_Lyso_95 1 8.258775e-03 6.478693e-05 ; 0.445754 2.631988e-01 9.996927e-01 5.986142e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 738 - CA_Lyso_92 CG_Lyso_95 1 1.592115e-02 2.560764e-04 ; 0.502419 2.474681e-01 8.254119e-01 6.711147e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 739 - CA_Lyso_92 CD_Lyso_95 1 1.789922e-02 3.190599e-04 ; 0.511101 2.510359e-01 7.026447e-01 5.330062e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 740 - CA_Lyso_92 NH1_Lyso_95 1 0.000000e+00 8.792774e-06 ; 0.379033 -8.792774e-06 1.329107e-03 3.847337e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 743 - CA_Lyso_92 NH2_Lyso_95 1 0.000000e+00 8.792774e-06 ; 0.379033 -8.792774e-06 1.329107e-03 3.847337e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 744 - CA_Lyso_92 C_Lyso_95 1 1.620696e-02 2.434250e-04 ; 0.496719 2.697603e-01 2.551670e-01 5.357425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 745 - CA_Lyso_92 N_Lyso_96 1 1.142740e-02 9.631509e-05 ; 0.451119 3.389538e-01 9.798615e-01 5.749250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 747 - CA_Lyso_92 CA_Lyso_96 1 2.834557e-02 5.908703e-04 ; 0.524607 3.399525e-01 9.990774e-01 4.692425e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 717 748 - CA_Lyso_92 CB_Lyso_96 1 1.508697e-02 1.673954e-04 ; 0.472270 3.399388e-01 9.988101e-01 7.491550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 749 - CA_Lyso_92 CG_Lyso_96 1 6.450024e-03 3.059739e-05 ; 0.409909 3.399212e-01 9.984697e-01 1.064220e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 750 - CA_Lyso_92 CD_Lyso_96 1 6.404361e-03 3.016471e-05 ; 0.409421 3.399323e-01 9.986850e-01 1.335225e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 751 - CA_Lyso_92 NE_Lyso_96 1 5.048232e-03 1.941791e-05 ; 0.395832 3.281076e-01 7.935390e-01 4.919575e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 752 - CA_Lyso_92 CZ_Lyso_96 1 5.287437e-03 2.404139e-05 ; 0.407023 2.907172e-01 3.835356e-01 1.240915e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 753 - CA_Lyso_92 NH1_Lyso_96 1 1.693998e-03 3.816592e-06 ; 0.362071 1.879707e-01 7.531385e-02 1.947412e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 754 - CA_Lyso_92 NH2_Lyso_96 1 1.693998e-03 3.816592e-06 ; 0.362071 1.879707e-01 7.531385e-02 1.947412e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 717 755 - CA_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.813999e-05 ; 0.402612 -1.813999e-05 1.021750e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 986 - CA_Lyso_92 CH2_Lyso_126 1 0.000000e+00 1.604670e-05 ; 0.398519 -1.604670e-05 2.950200e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 717 988 - CA_Lyso_92 CA_Lyso_156 1 0.000000e+00 6.998589e-05 ; 0.450558 -6.998589e-05 4.825000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 717 1226 - CB_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.274291e-05 ; 0.410271 -2.274291e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 718 725 - CB_Lyso_92 CB_Lyso_93 1 0.000000e+00 9.010652e-06 ; 0.379807 -9.010652e-06 9.902837e-01 3.795410e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 718 726 - CB_Lyso_92 C_Lyso_93 1 0.000000e+00 8.635277e-06 ; 0.378463 -8.635277e-06 7.018438e-01 5.852110e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 727 - CB_Lyso_92 N_Lyso_94 1 1.326201e-03 5.841273e-06 ; 0.404871 7.527508e-02 5.480740e-01 1.268059e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 718 729 - CB_Lyso_92 CA_Lyso_94 1 0.000000e+00 3.805499e-05 ; 0.428254 -3.805499e-05 4.748465e-01 1.460543e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 718 730 - CB_Lyso_92 CB_Lyso_94 1 0.000000e+00 1.018692e-04 ; 0.464876 -1.018692e-04 3.714903e-01 1.214341e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 718 731 - CB_Lyso_92 CG1_Lyso_94 1 0.000000e+00 1.602617e-05 ; 0.398476 -1.602617e-05 1.037200e-03 5.963560e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 718 732 - CB_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 1.200203e-02 1.003491e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 718 733 - CB_Lyso_92 C_Lyso_94 1 0.000000e+00 2.356683e-06 ; 0.339645 -2.356683e-06 4.054360e-03 2.168477e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 734 - CB_Lyso_92 N_Lyso_95 1 6.614906e-03 4.116981e-05 ; 0.428887 2.657103e-01 3.686375e-01 2.102180e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 718 736 - CB_Lyso_92 CA_Lyso_95 1 1.276897e-02 2.004404e-04 ; 0.500386 2.033604e-01 5.195764e-01 9.960168e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 718 737 - CB_Lyso_92 CB_Lyso_95 1 8.925301e-03 8.307874e-05 ; 0.458646 2.397153e-01 7.247580e-01 6.851595e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 738 - CB_Lyso_92 CG_Lyso_95 1 9.426803e-03 1.066430e-04 ; 0.473800 2.083227e-01 5.263480e-01 9.161845e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 739 - CB_Lyso_92 CD_Lyso_95 1 1.075921e-02 1.375969e-04 ; 0.483583 2.103256e-01 5.534402e-01 9.265452e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 740 - CB_Lyso_92 NE_Lyso_95 1 0.000000e+00 5.602243e-06 ; 0.365059 -5.602243e-06 8.577000e-05 2.740427e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 718 741 - CB_Lyso_92 CZ_Lyso_95 1 0.000000e+00 3.717898e-06 ; 0.352797 -3.717898e-06 3.705550e-04 5.585062e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 742 - CB_Lyso_92 NH1_Lyso_95 1 5.164530e-03 3.323579e-05 ; 0.431283 2.006299e-01 2.535557e-01 5.125652e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 718 743 - CB_Lyso_92 NH2_Lyso_95 1 5.164530e-03 3.323579e-05 ; 0.431283 2.006299e-01 2.535557e-01 5.125652e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 718 744 - CB_Lyso_92 CA_Lyso_96 1 0.000000e+00 5.208800e-05 ; 0.439604 -5.208800e-05 1.990000e-05 8.757525e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 718 748 - CB_Lyso_92 CB_Lyso_96 1 0.000000e+00 2.053519e-05 ; 0.406794 -2.053519e-05 1.691825e-04 1.500230e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 749 - CB_Lyso_92 CG_Lyso_96 1 9.140411e-03 1.388217e-04 ; 0.497640 1.504576e-01 3.791356e-02 2.033185e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 750 - CB_Lyso_92 CD_Lyso_96 1 8.808448e-03 1.187142e-04 ; 0.487829 1.633941e-01 6.491713e-02 2.707028e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 751 - CB_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.449781e-05 ; 0.412820 -2.449781e-05 2.779250e-05 2.443275e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 962 - CB_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.117122e-06 ; 0.372413 -7.117122e-06 5.917925e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 718 963 - CB_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 8.366051e-06 ; 0.377465 -8.366051e-06 1.612525e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 986 - CB_Lyso_92 CH2_Lyso_126 1 0.000000e+00 9.347650e-06 ; 0.380971 -9.347650e-06 5.788000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 988 - CB_Lyso_92 CA_Lyso_156 1 5.933873e-03 8.895967e-05 ; 0.496565 9.895172e-02 9.211745e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 718 1226 - CB_Lyso_92 C_Lyso_156 1 0.000000e+00 9.535990e-06 ; 0.381605 -9.535990e-06 4.755000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 718 1227 - CB_Lyso_92 O_Lyso_156 1 0.000000e+00 2.834755e-06 ; 0.344913 -2.834755e-06 9.159750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 718 1228 - CG_Lyso_92 O_Lyso_92 1 0.000000e+00 8.246879e-07 ; 0.311189 -8.246879e-07 9.034438e-01 6.383031e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 719 723 - CG_Lyso_92 N_Lyso_93 1 0.000000e+00 2.269388e-06 ; 0.338578 -2.269388e-06 9.959783e-01 7.583540e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 724 - CG_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.797863e-05 ; 0.417416 -2.797863e-05 8.410611e-01 3.244180e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 719 725 - CG_Lyso_92 CB_Lyso_93 1 0.000000e+00 4.957531e-06 ; 0.361359 -4.957531e-06 2.056007e-02 2.967478e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 719 726 - CG_Lyso_92 C_Lyso_93 1 0.000000e+00 5.211414e-06 ; 0.362866 -5.211414e-06 1.790494e-01 9.505951e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 727 - CG_Lyso_92 N_Lyso_94 1 1.591244e-03 4.207172e-06 ; 0.371857 1.504608e-01 3.921181e-01 2.102675e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 729 - CG_Lyso_92 CA_Lyso_94 1 3.588286e-03 2.325392e-05 ; 0.431786 1.384261e-01 4.181374e-01 2.833400e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 719 730 - CG_Lyso_92 CB_Lyso_94 1 3.413307e-03 2.330674e-05 ; 0.435563 1.249710e-01 4.059647e-01 3.573597e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 719 731 - CG_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.229390e-06 ; 0.356607 -4.229390e-06 2.005855e-03 2.268498e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 719 732 - CG_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.255607e-05 ; 0.432262 -4.255607e-05 2.227856e-02 4.784560e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 719 733 - CG_Lyso_92 C_Lyso_94 1 5.670076e-03 3.215925e-05 ; 0.422298 2.499263e-01 2.753239e-01 2.134082e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 734 - CG_Lyso_92 N_Lyso_95 1 1.792069e-03 2.713275e-06 ; 0.338862 2.959073e-01 4.242642e-01 2.139450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 736 - CG_Lyso_92 CA_Lyso_95 1 4.777232e-03 2.056807e-05 ; 0.403338 2.773954e-01 4.787891e-01 2.175375e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 719 737 - CG_Lyso_92 CB_Lyso_95 1 2.097417e-03 3.914589e-06 ; 0.350887 2.809463e-01 7.363939e-01 3.122570e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 738 - CG_Lyso_92 CG_Lyso_95 1 2.143165e-03 3.936596e-06 ; 0.349954 2.916960e-01 7.274711e-01 2.502860e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 739 - CG_Lyso_92 CD_Lyso_95 1 2.634684e-03 6.247171e-06 ; 0.365168 2.777881e-01 7.771152e-01 3.503955e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 740 - CG_Lyso_92 NE_Lyso_95 1 4.796033e-03 2.285231e-05 ; 0.410212 2.516369e-01 1.793789e-01 1.124157e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 741 - CG_Lyso_92 CZ_Lyso_95 1 5.151842e-03 2.358869e-05 ; 0.407496 2.812945e-01 6.882040e-01 2.898535e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 742 - CG_Lyso_92 NH1_Lyso_95 1 8.427694e-04 7.387198e-07 ; 0.309358 2.403686e-01 3.848419e-01 3.592230e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 743 - CG_Lyso_92 NH2_Lyso_95 1 8.427694e-04 7.387198e-07 ; 0.309358 2.403686e-01 3.848419e-01 3.592230e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 744 - CG_Lyso_92 C_Lyso_95 1 0.000000e+00 3.839525e-06 ; 0.353745 -3.839525e-06 5.721250e-05 2.500425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 745 - CG_Lyso_92 CD_Lyso_96 1 0.000000e+00 1.086306e-05 ; 0.385771 -1.086306e-05 2.152750e-05 2.432885e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 751 - CG_Lyso_92 NH1_Lyso_96 1 0.000000e+00 2.472554e-06 ; 0.341006 -2.472554e-06 4.580000e-05 3.140225e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 754 - CG_Lyso_92 NH2_Lyso_96 1 0.000000e+00 2.472554e-06 ; 0.341006 -2.472554e-06 4.580000e-05 3.140225e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 755 - CG_Lyso_92 CE_Lyso_124 1 0.000000e+00 7.962752e-06 ; 0.375914 -7.962752e-06 2.456575e-04 2.497975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 962 - CG_Lyso_92 NZ_Lyso_124 1 0.000000e+00 2.845703e-06 ; 0.345024 -2.845703e-06 7.147575e-04 2.098150e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 719 963 - CG_Lyso_92 NE1_Lyso_126 1 0.000000e+00 4.039540e-06 ; 0.355245 -4.039540e-06 1.372500e-06 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 719 983 - CG_Lyso_92 CE2_Lyso_126 1 0.000000e+00 3.118393e-06 ; 0.347665 -3.118393e-06 3.583525e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 984 - CG_Lyso_92 CZ2_Lyso_126 1 2.200113e-03 1.055002e-05 ; 0.410646 1.147036e-01 1.251315e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 986 - CG_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 6.247385e-06 ; 0.368390 -6.247385e-06 1.250000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 987 - CG_Lyso_92 N_Lyso_156 1 0.000000e+00 3.157264e-06 ; 0.348024 -3.157264e-06 9.750000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 719 1225 - CG_Lyso_92 CA_Lyso_156 1 7.086836e-03 4.295327e-05 ; 0.426996 2.923132e-01 3.956254e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 719 1226 - CG_Lyso_92 C_Lyso_156 1 1.902996e-03 1.085220e-05 ; 0.422682 8.342539e-02 6.811170e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 719 1227 - CG_Lyso_92 O_Lyso_156 1 1.122613e-03 3.318325e-06 ; 0.378833 9.494699e-02 8.521615e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 719 1228 - OD1_Lyso_92 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 720 - OD1_Lyso_92 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 721 - OD1_Lyso_92 C_Lyso_92 1 0.000000e+00 6.258342e-07 ; 0.304115 -6.258342e-07 7.287892e-01 5.072275e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 722 - OD1_Lyso_92 O_Lyso_92 1 0.000000e+00 1.627525e-06 ; 0.329327 -1.627525e-06 7.042831e-01 3.790712e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 720 723 - OD1_Lyso_92 N_Lyso_93 1 0.000000e+00 5.516630e-07 ; 0.300935 -5.516630e-07 2.962926e-01 1.660371e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 724 - OD1_Lyso_92 CA_Lyso_93 1 0.000000e+00 5.221924e-06 ; 0.362927 -5.221924e-06 2.240148e-01 1.285326e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 720 725 - OD1_Lyso_92 CB_Lyso_93 1 0.000000e+00 1.287750e-06 ; 0.322963 -1.287750e-06 8.893580e-03 1.345392e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 720 726 - OD1_Lyso_92 C_Lyso_93 1 6.266132e-04 1.365311e-06 ; 0.360058 7.189647e-02 1.488546e-01 3.677858e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 727 - OD1_Lyso_92 O_Lyso_93 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 2.178523e-02 1.078817e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 720 728 - OD1_Lyso_92 N_Lyso_94 1 2.450032e-04 9.863583e-08 ; 0.271734 1.521419e-01 2.080161e-01 1.079582e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 729 - OD1_Lyso_92 CA_Lyso_94 1 5.778859e-04 6.360116e-07 ; 0.321320 1.312681e-01 2.126526e-01 1.656184e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 720 730 - OD1_Lyso_92 CB_Lyso_94 1 5.124376e-04 5.387020e-07 ; 0.318873 1.218634e-01 2.144492e-01 2.005327e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 720 731 - OD1_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.376991e-06 ; 0.339888 -2.376991e-06 4.419528e-02 1.268094e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 720 732 - OD1_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.021208e-05 ; 0.383789 -1.021208e-05 9.073678e-02 2.370006e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 720 733 - OD1_Lyso_92 C_Lyso_94 1 1.133609e-03 1.402782e-06 ; 0.327658 2.290215e-01 1.980731e-01 2.305332e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 734 - OD1_Lyso_92 O_Lyso_94 1 1.797903e-03 1.073467e-05 ; 0.425929 7.528073e-02 7.634324e-02 1.766132e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 720 735 - OD1_Lyso_92 N_Lyso_95 1 2.818222e-04 7.264268e-08 ; 0.252272 2.733371e-01 2.735459e-01 4.011050e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 736 - OD1_Lyso_92 CA_Lyso_95 1 2.264788e-03 4.320350e-06 ; 0.352167 2.968084e-01 5.079962e-01 1.582365e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 720 737 - OD1_Lyso_92 CB_Lyso_95 1 1.151695e-03 1.110494e-06 ; 0.314314 2.986065e-01 6.230354e-01 1.874020e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 738 - OD1_Lyso_92 CG_Lyso_95 1 8.830426e-04 6.622319e-07 ; 0.301420 2.943698e-01 6.233578e-01 2.036002e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 739 - OD1_Lyso_92 CD_Lyso_95 1 7.711049e-04 5.056644e-07 ; 0.294753 2.939710e-01 6.303572e-01 2.074890e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 740 - OD1_Lyso_92 NE_Lyso_95 1 1.919411e-03 3.236080e-06 ; 0.344992 2.846143e-01 3.406170e-01 1.053225e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 741 - OD1_Lyso_92 CZ_Lyso_95 1 1.455714e-03 1.940757e-06 ; 0.331754 2.729738e-01 4.324044e-01 2.141018e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 742 - OD1_Lyso_92 NH1_Lyso_95 1 2.204268e-04 4.741623e-08 ; 0.244781 2.561780e-01 3.681416e-01 2.526887e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 743 - OD1_Lyso_92 NH2_Lyso_95 1 2.204268e-04 4.741623e-08 ; 0.244781 2.561780e-01 3.681416e-01 2.526887e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 744 - OD1_Lyso_92 C_Lyso_95 1 0.000000e+00 8.764424e-07 ; 0.312771 -8.764424e-07 1.740275e-04 1.250600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 745 - OD1_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 746 - OD1_Lyso_92 N_Lyso_96 1 0.000000e+00 6.479093e-07 ; 0.304995 -6.479093e-07 1.627500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 747 - OD1_Lyso_92 CD_Lyso_96 1 0.000000e+00 2.464565e-06 ; 0.340914 -2.464565e-06 4.602250e-05 1.339377e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 751 - OD1_Lyso_92 NH1_Lyso_96 1 0.000000e+00 6.543075e-07 ; 0.305245 -6.543075e-07 2.422750e-05 2.232372e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 754 - OD1_Lyso_92 NH2_Lyso_96 1 0.000000e+00 6.543075e-07 ; 0.305245 -6.543075e-07 2.422750e-05 2.232372e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 755 - OD1_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 757 - OD1_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 762 - OD1_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 767 - OD1_Lyso_92 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 772 - OD1_Lyso_92 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 780 - OD1_Lyso_92 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 785 - OD1_Lyso_92 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 788 - OD1_Lyso_92 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 796 - OD1_Lyso_92 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 803 - OD1_Lyso_92 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 814 - OD1_Lyso_92 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 820 - OD1_Lyso_92 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 823 - OD1_Lyso_92 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 831 - OD1_Lyso_92 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 835 - OD1_Lyso_92 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 841 - OD1_Lyso_92 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 842 - OD1_Lyso_92 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 844 - OD1_Lyso_92 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 851 - OD1_Lyso_92 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 855 - OD1_Lyso_92 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 862 - OD1_Lyso_92 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 867 - OD1_Lyso_92 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 871 - OD1_Lyso_92 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 882 - OD1_Lyso_92 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 889 - OD1_Lyso_92 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 894 - OD1_Lyso_92 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 897 - OD1_Lyso_92 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 903 - OD1_Lyso_92 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 911 - OD1_Lyso_92 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 922 - OD1_Lyso_92 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 930 - OD1_Lyso_92 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 938 - OD1_Lyso_92 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 944 - OD1_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 947 - OD1_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 953 - OD1_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 956 - OD1_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.084376e-06 ; 0.336187 -2.084376e-06 2.147875e-04 1.248475e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 962 - OD1_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.133439e-07 ; 0.307450 -7.133439e-07 8.685275e-04 1.605500e-05 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 720 963 - OD1_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 965 - OD1_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 976 - OD1_Lyso_92 NE1_Lyso_126 1 0.000000e+00 7.949006e-07 ; 0.310236 -7.949006e-07 3.324500e-05 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 720 983 - OD1_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.521056e-07 ; 0.308809 -7.521056e-07 5.942150e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 984 - OD1_Lyso_92 CZ2_Lyso_126 1 1.081610e-03 2.135740e-06 ; 0.354198 1.369408e-01 1.928236e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 986 - OD1_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 7.910587e-07 ; 0.310111 -7.910587e-07 4.044450e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 987 - OD1_Lyso_92 CH2_Lyso_126 1 1.092446e-03 2.098244e-06 ; 0.352568 1.421949e-01 2.135656e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 988 - OD1_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 990 - OD1_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 995 - OD1_Lyso_92 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 996 - OD1_Lyso_92 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 998 - OD1_Lyso_92 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1004 - OD1_Lyso_92 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1005 - OD1_Lyso_92 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1007 - OD1_Lyso_92 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1012 - OD1_Lyso_92 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1017 - OD1_Lyso_92 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1024 - OD1_Lyso_92 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1029 - OD1_Lyso_92 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1032 - OD1_Lyso_92 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1040 - OD1_Lyso_92 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1045 - OD1_Lyso_92 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1054 - OD1_Lyso_92 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1060 - OD1_Lyso_92 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1071 - OD1_Lyso_92 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1085 - OD1_Lyso_92 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1097 - OD1_Lyso_92 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1102 - OD1_Lyso_92 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1105 - OD1_Lyso_92 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1111 - OD1_Lyso_92 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1114 - OD1_Lyso_92 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1121 - OD1_Lyso_92 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1128 - OD1_Lyso_92 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1133 - OD1_Lyso_92 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1136 - OD1_Lyso_92 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1147 - OD1_Lyso_92 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1152 - OD1_Lyso_92 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1161 - OD1_Lyso_92 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1172 - OD1_Lyso_92 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1179 - OD1_Lyso_92 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1187 - OD1_Lyso_92 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1194 - OD1_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1201 - OD1_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1206 - OD1_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1217 - OD1_Lyso_92 O_Lyso_155 1 0.000000e+00 3.113361e-06 ; 0.347618 -3.113361e-06 2.084050e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 720 1224 - OD1_Lyso_92 N_Lyso_156 1 0.000000e+00 6.486177e-07 ; 0.305023 -6.486177e-07 1.608000e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 720 1225 - OD1_Lyso_92 CA_Lyso_156 1 2.143814e-03 4.148652e-06 ; 0.353010 2.769538e-01 2.934763e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 720 1226 - OD1_Lyso_92 C_Lyso_156 1 1.327412e-03 3.494455e-06 ; 0.371589 1.260585e-01 1.560484e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 720 1227 - OD1_Lyso_92 O_Lyso_156 1 2.607152e-03 6.301845e-06 ; 0.366339 2.696529e-01 2.546345e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 720 1228 - OD1_Lyso_92 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1235 - OD1_Lyso_92 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1249 - OD1_Lyso_92 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1254 - OD1_Lyso_92 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1255 - OD1_Lyso_92 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1257 - OD1_Lyso_92 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1262 - OD1_Lyso_92 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 720 1274 - OD1_Lyso_92 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1283 - OD1_Lyso_92 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 720 1284 - OD2_Lyso_92 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 721 - OD2_Lyso_92 C_Lyso_92 1 0.000000e+00 6.258342e-07 ; 0.304115 -6.258342e-07 7.287892e-01 5.072275e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 722 - OD2_Lyso_92 O_Lyso_92 1 0.000000e+00 1.627525e-06 ; 0.329327 -1.627525e-06 7.042831e-01 3.790712e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 721 723 - OD2_Lyso_92 N_Lyso_93 1 0.000000e+00 5.516630e-07 ; 0.300935 -5.516630e-07 2.962926e-01 1.660371e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 724 - OD2_Lyso_92 CA_Lyso_93 1 0.000000e+00 5.221924e-06 ; 0.362927 -5.221924e-06 2.240148e-01 1.285326e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 721 725 - OD2_Lyso_92 CB_Lyso_93 1 0.000000e+00 1.287750e-06 ; 0.322963 -1.287750e-06 8.893580e-03 1.345392e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 721 726 - OD2_Lyso_92 C_Lyso_93 1 6.266132e-04 1.365311e-06 ; 0.360058 7.189647e-02 1.488546e-01 3.677858e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 727 - OD2_Lyso_92 O_Lyso_93 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 2.178523e-02 1.078817e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 721 728 - OD2_Lyso_92 N_Lyso_94 1 2.450032e-04 9.863583e-08 ; 0.271734 1.521419e-01 2.080161e-01 1.079582e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 729 - OD2_Lyso_92 CA_Lyso_94 1 5.778859e-04 6.360116e-07 ; 0.321320 1.312681e-01 2.126526e-01 1.656184e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 721 730 - OD2_Lyso_92 CB_Lyso_94 1 5.124376e-04 5.387020e-07 ; 0.318873 1.218634e-01 2.144492e-01 2.005327e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 721 731 - OD2_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.376991e-06 ; 0.339888 -2.376991e-06 4.419528e-02 1.268094e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 721 732 - OD2_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.021208e-05 ; 0.383789 -1.021208e-05 9.073678e-02 2.370006e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 721 733 - OD2_Lyso_92 C_Lyso_94 1 1.133609e-03 1.402782e-06 ; 0.327658 2.290215e-01 1.980731e-01 2.305332e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 734 - OD2_Lyso_92 O_Lyso_94 1 1.797903e-03 1.073467e-05 ; 0.425929 7.528073e-02 7.634324e-02 1.766132e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 721 735 - OD2_Lyso_92 N_Lyso_95 1 2.818222e-04 7.264268e-08 ; 0.252272 2.733371e-01 2.735459e-01 4.011050e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 736 - OD2_Lyso_92 CA_Lyso_95 1 2.264788e-03 4.320350e-06 ; 0.352167 2.968084e-01 5.079962e-01 1.582365e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 721 737 - OD2_Lyso_92 CB_Lyso_95 1 1.151695e-03 1.110494e-06 ; 0.314314 2.986065e-01 6.230354e-01 1.874020e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 738 - OD2_Lyso_92 CG_Lyso_95 1 8.830426e-04 6.622319e-07 ; 0.301420 2.943698e-01 6.233578e-01 2.036002e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 739 - OD2_Lyso_92 CD_Lyso_95 1 7.711049e-04 5.056644e-07 ; 0.294753 2.939710e-01 6.303572e-01 2.074890e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 740 - OD2_Lyso_92 NE_Lyso_95 1 1.919411e-03 3.236080e-06 ; 0.344992 2.846143e-01 3.406170e-01 1.053225e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 741 - OD2_Lyso_92 CZ_Lyso_95 1 1.455714e-03 1.940757e-06 ; 0.331754 2.729738e-01 4.324044e-01 2.141018e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 742 - OD2_Lyso_92 NH1_Lyso_95 1 2.204268e-04 4.741623e-08 ; 0.244781 2.561780e-01 3.681416e-01 2.526887e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 743 - OD2_Lyso_92 NH2_Lyso_95 1 2.204268e-04 4.741623e-08 ; 0.244781 2.561780e-01 3.681416e-01 2.526887e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 744 - OD2_Lyso_92 C_Lyso_95 1 0.000000e+00 8.764424e-07 ; 0.312771 -8.764424e-07 1.740275e-04 1.250600e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 745 - OD2_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 746 - OD2_Lyso_92 N_Lyso_96 1 0.000000e+00 6.479093e-07 ; 0.304995 -6.479093e-07 1.627500e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 747 - OD2_Lyso_92 CD_Lyso_96 1 0.000000e+00 2.464565e-06 ; 0.340914 -2.464565e-06 4.602250e-05 1.339377e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 751 - OD2_Lyso_92 NH1_Lyso_96 1 0.000000e+00 6.543075e-07 ; 0.305245 -6.543075e-07 2.422750e-05 2.232372e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 754 - OD2_Lyso_92 NH2_Lyso_96 1 0.000000e+00 6.543075e-07 ; 0.305245 -6.543075e-07 2.422750e-05 2.232372e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 755 - OD2_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 757 - OD2_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 762 - OD2_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 767 - OD2_Lyso_92 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 772 - OD2_Lyso_92 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 780 - OD2_Lyso_92 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 785 - OD2_Lyso_92 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 788 - OD2_Lyso_92 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 796 - OD2_Lyso_92 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 803 - OD2_Lyso_92 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 814 - OD2_Lyso_92 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 820 - OD2_Lyso_92 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 823 - OD2_Lyso_92 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 831 - OD2_Lyso_92 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 835 - OD2_Lyso_92 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 841 - OD2_Lyso_92 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 842 - OD2_Lyso_92 O_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 844 - OD2_Lyso_92 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 851 - OD2_Lyso_92 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 855 - OD2_Lyso_92 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 862 - OD2_Lyso_92 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 867 - OD2_Lyso_92 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 871 - OD2_Lyso_92 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 882 - OD2_Lyso_92 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 889 - OD2_Lyso_92 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 894 - OD2_Lyso_92 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 897 - OD2_Lyso_92 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 903 - OD2_Lyso_92 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 911 - OD2_Lyso_92 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 922 - OD2_Lyso_92 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 930 - OD2_Lyso_92 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 938 - OD2_Lyso_92 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 944 - OD2_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 947 - OD2_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 953 - OD2_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 956 - OD2_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.084376e-06 ; 0.336187 -2.084376e-06 2.147875e-04 1.248475e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 962 - OD2_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.133439e-07 ; 0.307450 -7.133439e-07 8.685275e-04 1.605500e-05 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 721 963 - OD2_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 965 - OD2_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 976 - OD2_Lyso_92 NE1_Lyso_126 1 0.000000e+00 7.949006e-07 ; 0.310236 -7.949006e-07 3.324500e-05 0.000000e+00 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 721 983 - OD2_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.521056e-07 ; 0.308809 -7.521056e-07 5.942150e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 984 - OD2_Lyso_92 CZ2_Lyso_126 1 1.081610e-03 2.135740e-06 ; 0.354198 1.369408e-01 1.928236e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 986 - OD2_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 7.910587e-07 ; 0.310111 -7.910587e-07 4.044450e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 987 - OD2_Lyso_92 CH2_Lyso_126 1 1.092446e-03 2.098244e-06 ; 0.352568 1.421949e-01 2.135656e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 988 - OD2_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 990 - OD2_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 995 - OD2_Lyso_92 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 996 - OD2_Lyso_92 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 998 - OD2_Lyso_92 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1004 - OD2_Lyso_92 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1005 - OD2_Lyso_92 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1007 - OD2_Lyso_92 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1012 - OD2_Lyso_92 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1017 - OD2_Lyso_92 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1024 - OD2_Lyso_92 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1029 - OD2_Lyso_92 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1032 - OD2_Lyso_92 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1040 - OD2_Lyso_92 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1045 - OD2_Lyso_92 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1054 - OD2_Lyso_92 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1060 - OD2_Lyso_92 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1071 - OD2_Lyso_92 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1085 - OD2_Lyso_92 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1097 - OD2_Lyso_92 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1102 - OD2_Lyso_92 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1105 - OD2_Lyso_92 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1111 - OD2_Lyso_92 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1114 - OD2_Lyso_92 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1121 - OD2_Lyso_92 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1128 - OD2_Lyso_92 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1133 - OD2_Lyso_92 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1136 - OD2_Lyso_92 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1147 - OD2_Lyso_92 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1152 - OD2_Lyso_92 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1161 - OD2_Lyso_92 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1172 - OD2_Lyso_92 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1179 - OD2_Lyso_92 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1187 - OD2_Lyso_92 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1194 - OD2_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1201 - OD2_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1206 - OD2_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1217 - OD2_Lyso_92 O_Lyso_155 1 0.000000e+00 3.113361e-06 ; 0.347618 -3.113361e-06 2.084050e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 721 1224 - OD2_Lyso_92 N_Lyso_156 1 0.000000e+00 6.486177e-07 ; 0.305023 -6.486177e-07 1.608000e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 721 1225 - OD2_Lyso_92 CA_Lyso_156 1 2.143814e-03 4.148652e-06 ; 0.353010 2.769538e-01 2.934763e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 721 1226 - OD2_Lyso_92 C_Lyso_156 1 1.327412e-03 3.494455e-06 ; 0.371589 1.260585e-01 1.560484e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 721 1227 - OD2_Lyso_92 O_Lyso_156 1 2.607152e-03 6.301845e-06 ; 0.366339 2.696529e-01 2.546345e-01 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 721 1228 - OD2_Lyso_92 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1235 - OD2_Lyso_92 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1249 - OD2_Lyso_92 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1254 - OD2_Lyso_92 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1255 - OD2_Lyso_92 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1257 - OD2_Lyso_92 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1262 - OD2_Lyso_92 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 721 1274 - OD2_Lyso_92 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1283 - OD2_Lyso_92 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 721 1284 - C_Lyso_92 O_Lyso_93 1 0.000000e+00 6.586911e-06 ; 0.370019 -6.586911e-06 9.998540e-01 8.573997e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 722 728 - C_Lyso_92 N_Lyso_94 1 0.000000e+00 1.219094e-06 ; 0.321492 -1.219094e-06 9.999961e-01 9.183414e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 729 - C_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.284642e-06 ; 0.363288 -5.284642e-06 1.000000e+00 7.238026e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 722 730 - C_Lyso_92 CB_Lyso_94 1 0.000000e+00 2.608025e-05 ; 0.414979 -2.608025e-05 7.801139e-01 2.735436e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 722 731 - C_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.435434e-06 ; 0.358023 -4.435434e-06 6.656100e-04 1.015267e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 722 732 - C_Lyso_92 CG2_Lyso_94 1 0.000000e+00 5.966114e-06 ; 0.366979 -5.966114e-06 2.108925e-04 1.662977e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 722 733 - C_Lyso_92 C_Lyso_94 1 3.472232e-03 1.795822e-05 ; 0.415855 1.678395e-01 9.558176e-01 3.655668e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 722 734 - C_Lyso_92 N_Lyso_95 1 2.238502e-03 4.598292e-06 ; 0.356539 2.724322e-01 9.998723e-01 5.003205e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 736 - C_Lyso_92 CA_Lyso_95 1 5.362396e-03 2.739712e-05 ; 0.415009 2.623935e-01 1.000000e+00 6.082490e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 722 737 - C_Lyso_92 CB_Lyso_95 1 5.270821e-03 2.448347e-05 ; 0.408475 2.836767e-01 9.977984e-01 4.012242e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 738 - C_Lyso_92 CG_Lyso_95 1 7.500576e-03 7.273070e-05 ; 0.461782 1.933800e-01 2.031035e-01 4.727367e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 739 - C_Lyso_92 CD_Lyso_95 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 5.343357e-03 2.653692e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 740 - C_Lyso_92 C_Lyso_95 1 7.784637e-03 4.554071e-05 ; 0.424483 3.326725e-01 8.671991e-01 2.913650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 722 745 - C_Lyso_92 N_Lyso_96 1 2.640655e-03 5.127250e-06 ; 0.353207 3.399999e-01 9.999990e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 747 - C_Lyso_92 CA_Lyso_96 1 8.038006e-03 4.750702e-05 ; 0.425208 3.400000e-01 1.000000e+00 2.550675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 722 748 - C_Lyso_92 CB_Lyso_96 1 3.789151e-03 1.055711e-05 ; 0.375117 3.400000e-01 1.000000e+00 4.999075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 749 - C_Lyso_92 CG_Lyso_96 1 2.612333e-03 5.018837e-06 ; 0.352584 3.399335e-01 9.987077e-01 2.640650e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 750 - C_Lyso_92 CD_Lyso_96 1 3.379289e-03 8.399486e-06 ; 0.368048 3.398897e-01 9.978581e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 722 751 - C_Lyso_92 NE_Lyso_96 1 1.975592e-03 3.461334e-06 ; 0.347209 2.818973e-01 3.230883e-01 4.549800e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 752 - C_Lyso_92 CZ_Lyso_96 1 1.209011e-03 1.909171e-06 ; 0.341247 1.914062e-01 5.560608e-02 2.584150e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 722 753 - C_Lyso_92 NH1_Lyso_96 1 8.361179e-04 1.069133e-06 ; 0.329453 1.634719e-01 3.230103e-02 4.079725e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 754 - C_Lyso_92 NH2_Lyso_96 1 8.361179e-04 1.069133e-06 ; 0.329453 1.634719e-01 3.230103e-02 4.079725e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 722 755 - O_Lyso_92 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 723 - O_Lyso_92 CB_Lyso_93 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.991819e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 723 726 - O_Lyso_92 C_Lyso_93 1 0.000000e+00 3.314450e-07 ; 0.288426 -3.314450e-07 9.999981e-01 9.843874e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 723 727 - O_Lyso_92 O_Lyso_93 1 0.000000e+00 3.199306e-06 ; 0.348408 -3.199306e-06 9.999966e-01 8.578178e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 723 728 - O_Lyso_92 N_Lyso_94 1 0.000000e+00 3.949065e-07 ; 0.292668 -3.949065e-07 9.999932e-01 5.747161e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 723 729 - O_Lyso_92 CA_Lyso_94 1 0.000000e+00 1.772406e-06 ; 0.331676 -1.772406e-06 1.000000e+00 4.330964e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 723 730 - O_Lyso_92 CB_Lyso_94 1 0.000000e+00 1.938595e-05 ; 0.404847 -1.938595e-05 4.102874e-01 2.355051e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 723 731 - O_Lyso_92 CG1_Lyso_94 1 0.000000e+00 3.226228e-06 ; 0.348651 -3.226228e-06 3.145300e-04 1.177416e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 723 732 - O_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.698575e-06 ; 0.359747 -4.698575e-06 6.909000e-05 1.713729e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 723 733 - O_Lyso_92 C_Lyso_94 1 1.177643e-03 1.786975e-06 ; 0.338988 1.940211e-01 9.996766e-01 2.297986e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 723 734 - O_Lyso_92 O_Lyso_94 1 2.885140e-03 1.598472e-05 ; 0.420652 1.301873e-01 8.929074e-01 7.101855e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 723 735 - O_Lyso_92 N_Lyso_95 1 3.792066e-04 1.391634e-07 ; 0.267573 2.583252e-01 1.000000e+00 6.583212e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 723 736 - O_Lyso_92 CA_Lyso_95 1 8.883450e-04 8.196334e-07 ; 0.312013 2.407042e-01 1.000000e+00 9.273582e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 723 737 - O_Lyso_92 CB_Lyso_95 1 9.912291e-04 9.598060e-07 ; 0.314534 2.559202e-01 1.000000e+00 6.898395e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 738 - O_Lyso_92 CG_Lyso_95 1 3.837563e-03 1.622487e-05 ; 0.402119 2.269184e-01 5.998603e-01 7.273092e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 739 - O_Lyso_92 CD_Lyso_95 1 0.000000e+00 3.879886e-05 ; 0.428945 -3.879886e-05 1.643982e-02 5.241405e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 740 - O_Lyso_92 C_Lyso_95 1 1.351729e-03 1.343509e-06 ; 0.315906 3.399999e-01 9.999983e-01 4.345575e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 723 745 - O_Lyso_92 O_Lyso_95 1 6.004168e-03 3.405327e-05 ; 0.422297 2.646591e-01 9.504551e-01 5.531967e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 723 746 - O_Lyso_92 N_Lyso_96 1 2.986988e-04 6.560366e-08 ; 0.245631 3.400000e-01 1.000000e+00 2.499525e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 723 747 - O_Lyso_92 CA_Lyso_96 1 1.817596e-03 2.429158e-06 ; 0.331889 3.399999e-01 9.999984e-01 7.831075e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 723 748 - O_Lyso_92 CB_Lyso_96 1 1.121556e-03 9.249177e-07 ; 0.306230 3.399998e-01 9.999961e-01 7.536800e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 749 - O_Lyso_92 CG_Lyso_96 1 1.027941e-03 7.771801e-07 ; 0.301828 3.399027e-01 9.981103e-01 7.677525e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 750 - O_Lyso_92 CD_Lyso_96 1 2.530572e-03 4.721152e-06 ; 0.350864 3.391011e-01 9.826731e-01 2.499750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 723 751 - O_Lyso_92 NE_Lyso_96 1 7.028814e-04 6.412937e-07 ; 0.311431 1.925959e-01 5.690750e-02 4.999150e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 723 752 - O_Lyso_92 CZ_Lyso_96 1 1.233638e-03 2.371982e-06 ; 0.352631 1.604000e-01 3.042804e-02 7.503425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 723 753 - O_Lyso_92 C_Lyso_96 1 0.000000e+00 9.030977e-07 ; 0.313553 -9.030977e-07 7.315900e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 723 756 - O_Lyso_92 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 757 - O_Lyso_92 N_Lyso_97 1 0.000000e+00 1.101386e-06 ; 0.318783 -1.101386e-06 2.575000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 723 758 - O_Lyso_92 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 762 - O_Lyso_92 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 767 - O_Lyso_92 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 772 - O_Lyso_92 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 780 - O_Lyso_92 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 785 - O_Lyso_92 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 788 - O_Lyso_92 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 796 - O_Lyso_92 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 803 - O_Lyso_92 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 814 - O_Lyso_92 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 820 - O_Lyso_92 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 823 - O_Lyso_92 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 831 - O_Lyso_92 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 835 - O_Lyso_92 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 841 - O_Lyso_92 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 842 - O_Lyso_92 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 844 - O_Lyso_92 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 851 - O_Lyso_92 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 855 - O_Lyso_92 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 862 - O_Lyso_92 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 867 - O_Lyso_92 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 871 - O_Lyso_92 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 882 - O_Lyso_92 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 889 - O_Lyso_92 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 894 - O_Lyso_92 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 897 - O_Lyso_92 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 903 - O_Lyso_92 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 911 - O_Lyso_92 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 922 - O_Lyso_92 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 930 - O_Lyso_92 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 938 - O_Lyso_92 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 944 - O_Lyso_92 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 947 - O_Lyso_92 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 953 - O_Lyso_92 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 956 - O_Lyso_92 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 965 - O_Lyso_92 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 976 - O_Lyso_92 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 990 - O_Lyso_92 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 995 - O_Lyso_92 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 996 - O_Lyso_92 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 998 - O_Lyso_92 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1004 - O_Lyso_92 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1005 - O_Lyso_92 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1007 - O_Lyso_92 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1012 - O_Lyso_92 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1017 - O_Lyso_92 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1024 - O_Lyso_92 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1029 - O_Lyso_92 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1032 - O_Lyso_92 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1040 - O_Lyso_92 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1045 - O_Lyso_92 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1054 - O_Lyso_92 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1060 - O_Lyso_92 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1071 - O_Lyso_92 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1085 - O_Lyso_92 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1097 - O_Lyso_92 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1102 - O_Lyso_92 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1105 - O_Lyso_92 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1111 - O_Lyso_92 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1114 - O_Lyso_92 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1121 - O_Lyso_92 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1128 - O_Lyso_92 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1133 - O_Lyso_92 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1136 - O_Lyso_92 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1147 - O_Lyso_92 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1152 - O_Lyso_92 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1161 - O_Lyso_92 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1172 - O_Lyso_92 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1179 - O_Lyso_92 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1187 - O_Lyso_92 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1194 - O_Lyso_92 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1201 - O_Lyso_92 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1206 - O_Lyso_92 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1217 - O_Lyso_92 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1224 - O_Lyso_92 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1228 - O_Lyso_92 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1235 - O_Lyso_92 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1249 - O_Lyso_92 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1254 - O_Lyso_92 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1255 - O_Lyso_92 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1257 - O_Lyso_92 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1262 - O_Lyso_92 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 723 1274 - O_Lyso_92 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1283 - O_Lyso_92 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 723 1284 - N_Lyso_93 CA_Lyso_94 1 0.000000e+00 6.740279e-06 ; 0.370729 -6.740279e-06 1.000000e+00 9.999067e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 724 730 - N_Lyso_93 CB_Lyso_94 1 0.000000e+00 1.764395e-05 ; 0.401683 -1.764395e-05 6.947693e-01 3.316058e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 724 731 - N_Lyso_93 CG1_Lyso_94 1 0.000000e+00 2.704735e-06 ; 0.343566 -2.704735e-06 2.306650e-04 8.587946e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 724 732 - N_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.954709e-06 ; 0.334393 -1.954709e-06 4.168732e-03 1.742861e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 724 733 - N_Lyso_93 C_Lyso_94 1 0.000000e+00 2.104315e-06 ; 0.336454 -2.104315e-06 7.045584e-02 3.787012e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 724 734 - N_Lyso_93 N_Lyso_95 1 3.064789e-03 1.130643e-05 ; 0.393086 2.076901e-01 2.350602e-01 4.142202e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 724 736 - N_Lyso_93 CA_Lyso_95 1 1.233554e-02 1.403805e-04 ; 0.474269 2.709877e-01 2.613303e-01 1.143840e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 724 737 - N_Lyso_93 CB_Lyso_95 1 0.000000e+00 4.210749e-06 ; 0.356476 -4.210749e-06 5.141325e-04 4.250425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 724 738 - N_Lyso_93 N_Lyso_96 1 3.522095e-03 1.346390e-05 ; 0.395423 2.303411e-01 1.185572e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 724 747 - N_Lyso_93 CA_Lyso_96 1 1.282481e-02 1.270290e-04 ; 0.463421 3.236974e-01 7.283232e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 724 748 - N_Lyso_93 CB_Lyso_96 1 5.358208e-03 2.116890e-05 ; 0.397600 3.390633e-01 9.819512e-01 2.497800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 724 749 - N_Lyso_93 CG_Lyso_96 1 5.134998e-03 1.947007e-05 ; 0.394886 3.385736e-01 9.726445e-01 4.993425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 724 750 - N_Lyso_93 CD_Lyso_96 1 4.107919e-03 1.253286e-05 ; 0.380836 3.366151e-01 9.362988e-01 1.598750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 724 751 - N_Lyso_93 NE_Lyso_96 1 1.158826e-03 1.728906e-06 ; 0.338033 1.941803e-01 5.868802e-02 9.934250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 724 752 - N_Lyso_93 CZ_Lyso_96 1 7.407860e-04 7.518907e-07 ; 0.317013 1.824613e-01 4.672854e-02 3.791400e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 724 753 - N_Lyso_93 NH1_Lyso_96 1 4.833706e-04 3.416376e-07 ; 0.298456 1.709758e-01 3.737550e-02 6.930550e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 724 754 - N_Lyso_93 NH2_Lyso_96 1 4.833706e-04 3.416376e-07 ; 0.298456 1.709758e-01 3.737550e-02 6.930550e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 724 755 - CA_Lyso_93 CB_Lyso_94 1 0.000000e+00 9.553342e-05 ; 0.462395 -9.553342e-05 1.000000e+00 9.999840e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 725 731 - CA_Lyso_93 CG1_Lyso_94 1 0.000000e+00 1.818823e-04 ; 0.487883 -1.818823e-04 1.786878e-02 5.659408e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 725 732 - CA_Lyso_93 CG2_Lyso_94 1 0.000000e+00 4.337688e-05 ; 0.432950 -4.337688e-05 9.974157e-01 8.408893e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 725 733 - CA_Lyso_93 C_Lyso_94 1 0.000000e+00 1.240242e-05 ; 0.390055 -1.240242e-05 9.999966e-01 9.999940e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 734 - CA_Lyso_93 O_Lyso_94 1 0.000000e+00 5.570079e-05 ; 0.442067 -5.570079e-05 6.885672e-02 7.292061e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 725 735 - CA_Lyso_93 N_Lyso_95 1 0.000000e+00 6.469175e-06 ; 0.369463 -6.469175e-06 9.999919e-01 5.360750e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 736 - CA_Lyso_93 CA_Lyso_95 1 0.000000e+00 3.297430e-05 ; 0.423170 -3.297430e-05 1.000000e+00 5.174837e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 725 737 - CA_Lyso_93 CB_Lyso_95 1 0.000000e+00 5.959599e-05 ; 0.444564 -5.959599e-05 3.323278e-01 1.510036e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 725 738 - CA_Lyso_93 CG_Lyso_95 1 0.000000e+00 5.872682e-05 ; 0.444021 -5.872682e-05 2.065000e-06 1.606654e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 725 739 - CA_Lyso_93 C_Lyso_95 1 8.340186e-03 1.097158e-04 ; 0.485865 1.584974e-01 7.894439e-01 3.620822e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 745 - CA_Lyso_93 N_Lyso_96 1 4.091503e-03 1.600972e-05 ; 0.396963 2.614100e-01 9.999890e-01 6.199862e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 747 - CA_Lyso_93 CA_Lyso_96 1 5.522835e-03 3.661925e-05 ; 0.433436 2.082354e-01 9.999891e-01 1.743582e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 725 748 - CA_Lyso_93 CB_Lyso_96 1 1.976057e-03 4.358905e-06 ; 0.360797 2.239554e-01 1.000000e+00 1.284374e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 725 749 - CA_Lyso_93 CG_Lyso_96 1 3.477570e-03 1.377597e-05 ; 0.397778 2.194672e-01 1.000000e+00 1.401504e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 725 750 - CA_Lyso_93 CD_Lyso_96 1 3.189462e-03 1.072043e-05 ; 0.387034 2.372262e-01 1.000000e+00 9.922468e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 725 751 - CA_Lyso_93 NE_Lyso_96 1 3.312627e-03 1.081370e-05 ; 0.385153 2.536942e-01 3.259575e-01 2.348052e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 752 - CA_Lyso_93 CZ_Lyso_96 1 7.507312e-04 9.187778e-07 ; 0.327055 1.533552e-01 8.038541e-02 4.074640e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 753 - CA_Lyso_93 NH1_Lyso_96 1 5.705002e-04 5.663501e-07 ; 0.315843 1.436702e-01 5.815713e-02 3.558812e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 754 - CA_Lyso_93 NH2_Lyso_96 1 5.705002e-04 5.663501e-07 ; 0.315843 1.436702e-01 5.815713e-02 3.558812e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 755 - CA_Lyso_93 C_Lyso_96 1 1.673590e-02 2.178423e-04 ; 0.485008 3.214372e-01 6.970059e-01 1.040820e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 756 - CA_Lyso_93 N_Lyso_97 1 1.164791e-02 1.017192e-04 ; 0.453794 3.334519e-01 8.804426e-01 4.985725e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 725 758 - CA_Lyso_93 CA_Lyso_97 1 3.567828e-02 1.012405e-03 ; 0.552279 3.143357e-01 8.416156e-01 1.864412e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 725 759 - CA_Lyso_93 CB_Lyso_97 1 1.918013e-02 3.668485e-04 ; 0.517137 2.507011e-01 3.569812e-01 2.725642e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 725 760 - CA_Lyso_93 NE1_Lyso_158 1 0.000000e+00 1.770318e-05 ; 0.401795 -1.770318e-05 7.670000e-06 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 725 1242 - CA_Lyso_93 CZ2_Lyso_158 1 0.000000e+00 1.360171e-05 ; 0.393067 -1.360171e-05 1.017960e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 1245 - CA_Lyso_93 CH2_Lyso_158 1 0.000000e+00 1.506107e-05 ; 0.396419 -1.506107e-05 4.860525e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 725 1247 - CB_Lyso_93 CA_Lyso_94 1 0.000000e+00 2.171292e-05 ; 0.408689 -2.171292e-05 9.999979e-01 9.999904e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 726 730 - CB_Lyso_93 CB_Lyso_94 1 0.000000e+00 1.648654e-05 ; 0.399418 -1.648654e-05 9.970214e-01 7.934532e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 726 731 - CB_Lyso_93 CG1_Lyso_94 1 0.000000e+00 5.362806e-06 ; 0.363733 -5.362806e-06 3.587272e-03 7.915244e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 726 732 - CB_Lyso_93 CG2_Lyso_94 1 2.050305e-03 1.299335e-05 ; 0.430180 8.088270e-02 9.090808e-01 1.886020e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 726 733 - CB_Lyso_93 C_Lyso_94 1 0.000000e+00 4.490443e-06 ; 0.358391 -4.490443e-06 2.140267e-03 5.881392e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 734 - CB_Lyso_93 N_Lyso_95 1 0.000000e+00 5.167061e-06 ; 0.362608 -5.167061e-06 2.697500e-06 1.243341e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 726 736 - CB_Lyso_93 CA_Lyso_96 1 0.000000e+00 1.439258e-04 ; 0.478459 -1.439258e-04 7.008947e-02 2.242832e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 726 748 - CB_Lyso_93 CB_Lyso_96 1 8.007853e-03 8.327543e-05 ; 0.467197 1.925109e-01 6.740033e-01 1.595523e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 726 749 - CB_Lyso_93 CG_Lyso_96 1 5.579393e-03 6.763978e-05 ; 0.479295 1.150567e-01 1.766278e-01 1.885398e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 726 750 - CB_Lyso_93 CD_Lyso_96 1 6.545903e-03 5.865345e-05 ; 0.455744 1.826357e-01 4.976566e-01 1.427472e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 726 751 - CB_Lyso_93 NE_Lyso_96 1 1.601460e-03 7.797753e-06 ; 0.411695 8.222474e-02 2.136569e-02 4.318443e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 726 752 - CB_Lyso_93 CZ_Lyso_96 1 9.258260e-04 2.011156e-06 ; 0.359876 1.065499e-01 4.339597e-02 5.465540e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 753 - CB_Lyso_93 NH1_Lyso_96 1 5.131792e-04 6.464720e-07 ; 0.328635 1.018423e-01 4.115413e-02 5.680055e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 726 754 - CB_Lyso_93 NH2_Lyso_96 1 5.131792e-04 6.464720e-07 ; 0.328635 1.018423e-01 4.115413e-02 5.680055e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 726 755 - CB_Lyso_93 CD1_Lyso_158 1 0.000000e+00 9.750033e-06 ; 0.382311 -9.750033e-06 1.192500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 1240 - CB_Lyso_93 NE1_Lyso_158 1 0.000000e+00 5.284525e-06 ; 0.363288 -5.284525e-06 6.069750e-05 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 726 1242 - CB_Lyso_93 CE2_Lyso_158 1 0.000000e+00 9.906927e-06 ; 0.382820 -9.906927e-06 9.575000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 1243 - CB_Lyso_93 CZ2_Lyso_158 1 0.000000e+00 4.834659e-06 ; 0.360604 -4.834659e-06 1.155442e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 1245 - CB_Lyso_93 CH2_Lyso_158 1 0.000000e+00 6.496761e-06 ; 0.369594 -6.496761e-06 1.129675e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 726 1247 - C_Lyso_93 CG1_Lyso_94 1 0.000000e+00 8.371515e-05 ; 0.457334 -8.371515e-05 9.900581e-01 9.842808e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 727 732 - C_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.115257e-05 ; 0.386617 -1.115257e-05 9.999922e-01 9.967493e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 727 733 - C_Lyso_93 O_Lyso_94 1 0.000000e+00 4.563504e-06 ; 0.358874 -4.563504e-06 9.998508e-01 9.357606e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 727 735 - C_Lyso_93 N_Lyso_95 1 0.000000e+00 1.565311e-06 ; 0.328259 -1.565311e-06 1.000000e+00 9.803813e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 727 736 - C_Lyso_93 CA_Lyso_95 1 0.000000e+00 6.006437e-06 ; 0.367185 -6.006437e-06 1.000000e+00 8.820288e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 727 737 - C_Lyso_93 CB_Lyso_95 1 0.000000e+00 2.853108e-05 ; 0.418096 -2.853108e-05 1.393655e-01 2.528727e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 727 738 - C_Lyso_93 C_Lyso_95 1 2.972196e-03 1.422636e-05 ; 0.410522 1.552390e-01 9.723078e-01 4.751240e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 727 745 - C_Lyso_93 N_Lyso_96 1 1.435414e-03 2.028839e-06 ; 0.335000 2.538908e-01 9.999548e-01 7.175740e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 727 747 - C_Lyso_93 CA_Lyso_96 1 3.267417e-03 1.114023e-05 ; 0.387955 2.395825e-01 9.999907e-01 9.477997e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 727 748 - C_Lyso_93 CB_Lyso_96 1 2.160789e-03 4.578404e-06 ; 0.358385 2.549474e-01 1.000000e+00 7.030135e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 727 749 - C_Lyso_93 CG_Lyso_96 1 6.683841e-03 4.288376e-05 ; 0.431067 2.604350e-01 9.826550e-01 6.209002e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 727 750 - C_Lyso_93 CD_Lyso_96 1 8.602218e-03 7.234273e-05 ; 0.450952 2.557208e-01 5.955589e-01 4.124365e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 727 751 - C_Lyso_93 CZ_Lyso_96 1 3.130106e-03 1.647341e-05 ; 0.417065 1.486875e-01 2.423048e-02 8.083075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 727 753 - C_Lyso_93 NH1_Lyso_96 1 1.566845e-03 6.401192e-06 ; 0.399827 9.588070e-02 8.677750e-03 1.055015e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 727 754 - C_Lyso_93 NH2_Lyso_96 1 1.566845e-03 6.401192e-06 ; 0.399827 9.588070e-02 8.677750e-03 1.055015e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 727 755 - C_Lyso_93 C_Lyso_96 1 7.154464e-03 3.834759e-05 ; 0.418338 3.336999e-01 8.846998e-01 2.496650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 727 756 - C_Lyso_93 N_Lyso_97 1 3.011325e-03 6.670559e-06 ; 0.361050 3.398545e-01 9.971749e-01 1.857500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 727 758 - C_Lyso_93 CA_Lyso_97 1 1.133225e-02 9.451926e-05 ; 0.450333 3.396659e-01 9.935245e-01 3.069950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 727 759 - C_Lyso_93 CB_Lyso_97 1 6.919081e-03 3.537317e-05 ; 0.415054 3.383474e-01 9.683755e-01 8.807975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 727 760 - C_Lyso_93 CZ2_Lyso_158 1 1.809949e-03 1.017624e-05 ; 0.421684 8.047948e-02 6.431962e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 727 1245 - C_Lyso_93 CZ3_Lyso_158 1 0.000000e+00 4.671335e-06 ; 0.359573 -4.671335e-06 6.892500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 727 1246 - O_Lyso_93 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 728 - O_Lyso_93 CB_Lyso_94 1 0.000000e+00 1.943894e-05 ; 0.404939 -1.943894e-05 1.000000e+00 9.999853e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 728 731 - O_Lyso_93 CG1_Lyso_94 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.478402e-02 3.103331e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 728 732 - O_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.893703e-05 ; 0.404057 -1.893703e-05 6.915215e-01 3.922282e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 728 733 - O_Lyso_93 C_Lyso_94 1 0.000000e+00 7.488212e-07 ; 0.308696 -7.488212e-07 1.000000e+00 9.939694e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 734 - O_Lyso_93 O_Lyso_94 1 0.000000e+00 2.767612e-06 ; 0.344225 -2.767612e-06 9.999967e-01 9.495131e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 728 735 - O_Lyso_93 N_Lyso_95 1 0.000000e+00 4.640157e-06 ; 0.359372 -4.640157e-06 9.909639e-01 7.991787e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 736 - O_Lyso_93 CA_Lyso_95 1 0.000000e+00 8.134122e-06 ; 0.376582 -8.134122e-06 9.751485e-01 6.249700e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 728 737 - O_Lyso_93 CB_Lyso_95 1 0.000000e+00 4.205301e-06 ; 0.356437 -4.205301e-06 2.455000e-06 2.527359e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 728 738 - O_Lyso_93 C_Lyso_95 1 1.761630e-03 4.768893e-06 ; 0.373322 1.626866e-01 6.964897e-01 2.944575e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 745 - O_Lyso_93 O_Lyso_95 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.062340e-01 1.080037e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 728 746 - O_Lyso_93 N_Lyso_96 1 5.934385e-04 3.698771e-07 ; 0.292267 2.380313e-01 9.963202e-01 9.732392e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 747 - O_Lyso_93 CA_Lyso_96 1 1.061800e-03 1.260844e-06 ; 0.325414 2.235448e-01 9.998771e-01 1.294512e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 728 748 - O_Lyso_93 CB_Lyso_96 1 7.996420e-04 6.766527e-07 ; 0.307547 2.362465e-01 9.999145e-01 1.011244e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 728 749 - O_Lyso_93 CG_Lyso_96 1 3.888721e-03 1.706719e-05 ; 0.404631 2.215091e-01 7.776034e-01 1.047391e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 728 750 - O_Lyso_93 CD_Lyso_96 1 2.913788e-03 1.558487e-05 ; 0.418191 1.361924e-01 8.839771e-02 6.255952e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 728 751 - O_Lyso_93 NE_Lyso_96 1 0.000000e+00 7.697833e-07 ; 0.309407 -7.697833e-07 4.259750e-05 2.309030e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 752 - O_Lyso_93 CZ_Lyso_96 1 0.000000e+00 8.665607e-07 ; 0.312476 -8.665607e-07 1.771747e-03 2.431995e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 753 - O_Lyso_93 NH1_Lyso_96 1 0.000000e+00 4.882025e-07 ; 0.297886 -4.882025e-07 1.798827e-03 2.015730e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 754 - O_Lyso_93 NH2_Lyso_96 1 0.000000e+00 4.882025e-07 ; 0.297886 -4.882025e-07 1.798827e-03 2.015730e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 755 - O_Lyso_93 C_Lyso_96 1 1.782977e-03 2.339322e-06 ; 0.330870 3.397360e-01 9.948799e-01 1.084610e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 756 - O_Lyso_93 O_Lyso_96 1 5.278077e-03 3.408033e-05 ; 0.431524 2.043561e-01 5.579204e-01 1.049011e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 728 757 - O_Lyso_93 N_Lyso_97 1 4.073108e-04 1.219911e-07 ; 0.258663 3.399881e-01 9.997684e-01 4.746575e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 728 758 - O_Lyso_93 CA_Lyso_97 1 2.313229e-03 3.934741e-06 ; 0.345501 3.399861e-01 9.997304e-01 1.212590e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 728 759 - O_Lyso_93 CB_Lyso_97 1 1.216326e-03 1.134045e-06 ; 0.312558 3.261445e-01 9.994560e-01 1.759812e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 728 760 - O_Lyso_93 C_Lyso_97 1 0.000000e+00 1.489265e-06 ; 0.326900 -1.489265e-06 6.745000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 761 - O_Lyso_93 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 762 - O_Lyso_93 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 767 - O_Lyso_93 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 772 - O_Lyso_93 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 780 - O_Lyso_93 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 785 - O_Lyso_93 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 788 - O_Lyso_93 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 796 - O_Lyso_93 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 803 - O_Lyso_93 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 814 - O_Lyso_93 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 820 - O_Lyso_93 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 823 - O_Lyso_93 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 831 - O_Lyso_93 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 835 - O_Lyso_93 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 841 - O_Lyso_93 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 842 - O_Lyso_93 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 844 - O_Lyso_93 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 851 - O_Lyso_93 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 855 - O_Lyso_93 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 862 - O_Lyso_93 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 867 - O_Lyso_93 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 871 - O_Lyso_93 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 882 - O_Lyso_93 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 889 - O_Lyso_93 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 894 - O_Lyso_93 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 897 - O_Lyso_93 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 903 - O_Lyso_93 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 911 - O_Lyso_93 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 922 - O_Lyso_93 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 930 - O_Lyso_93 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 938 - O_Lyso_93 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 944 - O_Lyso_93 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 947 - O_Lyso_93 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 953 - O_Lyso_93 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 956 - O_Lyso_93 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 965 - O_Lyso_93 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 976 - O_Lyso_93 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 990 - O_Lyso_93 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 995 - O_Lyso_93 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 996 - O_Lyso_93 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 998 - O_Lyso_93 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1004 - O_Lyso_93 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1005 - O_Lyso_93 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1007 - O_Lyso_93 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1012 - O_Lyso_93 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1017 - O_Lyso_93 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1024 - O_Lyso_93 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1029 - O_Lyso_93 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1032 - O_Lyso_93 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1040 - O_Lyso_93 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1045 - O_Lyso_93 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1054 - O_Lyso_93 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1060 - O_Lyso_93 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1071 - O_Lyso_93 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1085 - O_Lyso_93 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1097 - O_Lyso_93 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1102 - O_Lyso_93 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1105 - O_Lyso_93 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1111 - O_Lyso_93 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1114 - O_Lyso_93 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1121 - O_Lyso_93 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1128 - O_Lyso_93 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1133 - O_Lyso_93 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1136 - O_Lyso_93 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1147 - O_Lyso_93 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1152 - O_Lyso_93 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1161 - O_Lyso_93 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1172 - O_Lyso_93 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1179 - O_Lyso_93 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1187 - O_Lyso_93 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1194 - O_Lyso_93 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1201 - O_Lyso_93 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1206 - O_Lyso_93 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1217 - O_Lyso_93 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1224 - O_Lyso_93 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1228 - O_Lyso_93 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1235 - O_Lyso_93 NE1_Lyso_158 1 0.000000e+00 9.766310e-07 ; 0.315605 -9.766310e-07 3.516500e-05 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 728 1242 - O_Lyso_93 CE2_Lyso_158 1 0.000000e+00 1.490616e-06 ; 0.326924 -1.490616e-06 6.672500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 1243 - O_Lyso_93 CZ3_Lyso_158 1 0.000000e+00 1.367731e-06 ; 0.324589 -1.367731e-06 1.782250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 1246 - O_Lyso_93 CH2_Lyso_158 1 7.512029e-04 1.983718e-06 ; 0.371781 7.111718e-02 5.361405e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 728 1247 - O_Lyso_93 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1249 - O_Lyso_93 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1254 - O_Lyso_93 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1255 - O_Lyso_93 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1257 - O_Lyso_93 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1262 - O_Lyso_93 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 728 1274 - O_Lyso_93 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1283 - O_Lyso_93 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 728 1284 - N_Lyso_94 CA_Lyso_95 1 0.000000e+00 3.558042e-06 ; 0.351507 -3.558042e-06 1.000000e+00 9.999690e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 729 737 - N_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.300414e-06 ; 0.363378 -5.300414e-06 5.166750e-01 2.165361e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 729 738 - N_Lyso_94 CG_Lyso_95 1 0.000000e+00 2.678456e-06 ; 0.343287 -2.678456e-06 1.694860e-03 1.166365e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 729 739 - N_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.948973e-06 ; 0.361307 -4.948973e-06 3.870150e-04 3.819053e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 729 740 - N_Lyso_94 C_Lyso_95 1 2.611109e-03 1.226503e-05 ; 0.409236 1.389701e-01 6.197211e-01 4.155188e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 745 - N_Lyso_94 N_Lyso_96 1 2.842843e-03 7.148400e-06 ; 0.368759 2.826422e-01 9.547882e-01 3.917302e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 729 747 - N_Lyso_94 CA_Lyso_96 1 1.084710e-02 9.066623e-05 ; 0.450494 3.244305e-01 9.645556e-01 1.755918e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 729 748 - N_Lyso_94 CB_Lyso_96 1 8.476382e-03 5.963189e-05 ; 0.437735 3.012191e-01 4.704293e-01 7.753900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 729 749 - N_Lyso_94 CG_Lyso_96 1 0.000000e+00 4.996987e-06 ; 0.361598 -4.996987e-06 1.250150e-04 7.830200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 729 750 - N_Lyso_94 C_Lyso_96 1 0.000000e+00 2.130717e-06 ; 0.336804 -2.130717e-06 8.778250e-05 4.218000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 756 - N_Lyso_94 N_Lyso_97 1 3.382459e-03 1.261815e-05 ; 0.393816 2.266781e-01 1.104063e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 729 758 - N_Lyso_94 CA_Lyso_97 1 1.152102e-02 1.298424e-04 ; 0.473501 2.555671e-01 1.936253e-01 8.362250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 729 759 - N_Lyso_94 CB_Lyso_97 1 7.254627e-03 4.570106e-05 ; 0.429753 2.879015e-01 3.631007e-01 8.076225e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 729 760 - N_Lyso_94 C_Lyso_156 1 0.000000e+00 2.160998e-06 ; 0.337200 -2.160998e-06 7.687000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 1227 - N_Lyso_94 O_Lyso_156 1 0.000000e+00 5.184016e-07 ; 0.299380 -5.184016e-07 7.917325e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 729 1228 - N_Lyso_94 NE1_Lyso_158 1 0.000000e+00 1.534605e-06 ; 0.327718 -1.534605e-06 1.454125e-04 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 729 1242 - N_Lyso_94 CE2_Lyso_158 1 0.000000e+00 2.019466e-06 ; 0.335302 -2.019466e-06 1.429600e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 1243 - N_Lyso_94 CZ2_Lyso_158 1 1.445488e-03 5.188640e-06 ; 0.391297 1.006736e-01 9.525405e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 1245 - N_Lyso_94 CZ3_Lyso_158 1 0.000000e+00 2.005033e-06 ; 0.335102 -2.005033e-06 1.522975e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 729 1246 - CA_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.350605e-05 ; 0.440589 -5.350605e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 738 - CA_Lyso_94 CG_Lyso_95 1 0.000000e+00 6.048129e-05 ; 0.445111 -6.048129e-05 9.997980e-01 8.469948e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 739 - CA_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.829269e-05 ; 0.459368 -8.829269e-05 1.648103e-02 2.836505e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 740 - CA_Lyso_94 C_Lyso_95 1 0.000000e+00 8.165513e-06 ; 0.376703 -8.165513e-06 9.999995e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 745 - CA_Lyso_94 O_Lyso_95 1 0.000000e+00 6.340923e-05 ; 0.446868 -6.340923e-05 4.184950e-02 7.015962e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 730 746 - CA_Lyso_94 N_Lyso_96 1 0.000000e+00 2.317155e-06 ; 0.339166 -2.317155e-06 1.000000e+00 4.210533e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 747 - CA_Lyso_94 CA_Lyso_96 1 0.000000e+00 1.372947e-05 ; 0.393373 -1.372947e-05 9.999920e-01 3.932601e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 748 - CA_Lyso_94 CB_Lyso_96 1 7.940330e-03 1.277669e-04 ; 0.502454 1.233669e-01 9.930607e-01 9.018612e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 749 - CA_Lyso_94 CG_Lyso_96 1 0.000000e+00 2.028874e-05 ; 0.406385 -2.028874e-05 3.061927e-03 1.038711e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 750 - CA_Lyso_94 C_Lyso_96 1 9.285588e-03 1.030234e-04 ; 0.472267 2.092294e-01 9.683291e-01 1.656059e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 756 - CA_Lyso_94 N_Lyso_97 1 4.177121e-03 1.459734e-05 ; 0.389553 2.988274e-01 9.999801e-01 2.994932e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 758 - CA_Lyso_94 CA_Lyso_97 1 6.326592e-03 4.775599e-05 ; 0.442904 2.095327e-01 9.999958e-01 1.700159e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 759 - CA_Lyso_94 CB_Lyso_97 1 2.636931e-03 7.971226e-06 ; 0.380252 2.180783e-01 1.000000e+00 1.439873e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 730 760 - CA_Lyso_94 C_Lyso_97 1 1.635139e-02 2.318776e-04 ; 0.491984 2.882640e-01 3.656695e-01 9.214550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 761 - CA_Lyso_94 N_Lyso_98 1 1.256561e-02 1.240501e-04 ; 0.463165 3.182070e-01 6.545720e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 763 - CA_Lyso_94 CA_Lyso_98 1 3.883276e-02 1.206392e-03 ; 0.560680 3.124986e-01 5.858005e-01 1.005817e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 764 - CA_Lyso_94 CB_Lyso_98 1 1.963676e-02 3.848656e-04 ; 0.519246 2.504786e-01 1.903171e-01 1.459422e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 730 765 - CA_Lyso_94 CA_Lyso_152 1 1.816403e-02 5.719782e-04 ; 0.561946 1.442065e-01 2.220853e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1196 - CA_Lyso_94 CB_Lyso_152 1 3.120044e-02 8.862248e-04 ; 0.552371 2.746108e-01 2.804054e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1197 - CA_Lyso_94 OG1_Lyso_152 1 0.000000e+00 9.860385e-06 ; 0.382670 -9.860385e-06 1.158500e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 730 1198 - CA_Lyso_94 CG2_Lyso_152 1 1.200908e-02 1.065408e-04 ; 0.454989 3.384106e-01 9.695661e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 730 1199 - CA_Lyso_94 C_Lyso_152 1 0.000000e+00 1.407702e-05 ; 0.394193 -1.407702e-05 8.001400e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1200 - CA_Lyso_94 CA_Lyso_153 1 0.000000e+00 6.757106e-05 ; 0.449242 -6.757106e-05 1.097545e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1203 - CA_Lyso_94 N_Lyso_156 1 0.000000e+00 1.427484e-05 ; 0.394652 -1.427484e-05 3.882500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 1225 - CA_Lyso_94 CA_Lyso_156 1 1.625674e-02 1.956606e-04 ; 0.478716 3.376787e-01 9.558644e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 730 1226 - CA_Lyso_94 C_Lyso_156 1 1.298168e-02 1.255067e-04 ; 0.461554 3.356875e-01 9.195611e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1227 - CA_Lyso_94 O_Lyso_156 1 7.814992e-03 4.667297e-05 ; 0.425948 3.271384e-01 7.787242e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 730 1228 - CA_Lyso_94 N_Lyso_157 1 7.918827e-03 8.705683e-05 ; 0.471546 1.800773e-01 4.461172e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 1229 - CA_Lyso_94 CA_Lyso_157 1 3.325746e-02 8.584726e-04 ; 0.543634 3.221007e-01 7.060573e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1230 - CA_Lyso_94 CB_Lyso_157 1 0.000000e+00 7.806668e-05 ; 0.454680 -7.806668e-05 3.808200e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1231 - CA_Lyso_94 C_Lyso_157 1 8.096230e-03 1.156590e-04 ; 0.492587 1.416857e-01 2.114617e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1234 - CA_Lyso_94 N_Lyso_158 1 0.000000e+00 1.414655e-05 ; 0.394355 -1.414655e-05 4.342500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 730 1236 - CA_Lyso_94 CA_Lyso_158 1 1.527338e-02 5.086032e-04 ; 0.567206 1.146650e-01 1.250378e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 730 1237 - CA_Lyso_94 CG_Lyso_158 1 5.326019e-03 7.916592e-05 ; 0.495856 8.957919e-02 7.676985e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1239 - CA_Lyso_94 CD1_Lyso_158 1 1.033771e-02 1.350431e-04 ; 0.485297 1.978409e-01 6.301785e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1240 - CA_Lyso_94 CD2_Lyso_158 1 1.512127e-02 1.917824e-04 ; 0.482914 2.980627e-01 4.424238e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1241 - CA_Lyso_94 NE1_Lyso_158 1 1.123865e-02 1.010628e-04 ; 0.456015 3.124475e-01 5.852192e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 730 1242 - CA_Lyso_94 CE2_Lyso_158 1 1.033357e-02 7.887355e-05 ; 0.443725 3.384617e-01 9.705307e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1243 - CA_Lyso_94 CE3_Lyso_158 1 1.276038e-02 1.540019e-04 ; 0.478936 2.643267e-01 2.295817e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1244 - CA_Lyso_94 CZ2_Lyso_158 1 6.179472e-03 2.810218e-05 ; 0.407035 3.397057e-01 9.942932e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1245 - CA_Lyso_94 CZ3_Lyso_158 1 1.019428e-02 8.538968e-05 ; 0.450652 3.042618e-01 4.991026e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1246 - CA_Lyso_94 CH2_Lyso_158 1 6.734188e-03 3.381575e-05 ; 0.413814 3.352675e-01 9.120819e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 730 1247 - CB_Lyso_94 CA_Lyso_95 1 0.000000e+00 5.655846e-05 ; 0.442631 -5.655846e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 737 - CB_Lyso_94 CB_Lyso_95 1 0.000000e+00 2.906965e-05 ; 0.418749 -2.906965e-05 9.997605e-01 9.109413e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 731 738 - CB_Lyso_94 CG_Lyso_95 1 0.000000e+00 4.577661e-05 ; 0.434898 -4.577661e-05 9.953743e-01 2.903931e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 731 739 - CB_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.575344e-05 ; 0.426033 -3.575344e-05 2.149804e-02 4.806410e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 731 740 - CB_Lyso_94 NE_Lyso_95 1 0.000000e+00 4.824767e-06 ; 0.360542 -4.824767e-06 6.336600e-04 7.222882e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 741 - CB_Lyso_94 CZ_Lyso_95 1 0.000000e+00 1.921471e-05 ; 0.404547 -1.921471e-05 2.117750e-04 4.804542e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 742 - CB_Lyso_94 NH1_Lyso_95 1 0.000000e+00 1.045177e-05 ; 0.384532 -1.045177e-05 2.311425e-04 2.846590e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 743 - CB_Lyso_94 NH2_Lyso_95 1 0.000000e+00 1.045177e-05 ; 0.384532 -1.045177e-05 2.311425e-04 2.846590e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 744 - CB_Lyso_94 C_Lyso_95 1 0.000000e+00 4.774517e-05 ; 0.436426 -4.774517e-05 6.298390e-01 7.664697e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 745 - CB_Lyso_94 N_Lyso_96 1 0.000000e+00 1.024893e-04 ; 0.465111 -1.024893e-04 1.638735e-02 1.445860e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 747 - CB_Lyso_94 CA_Lyso_96 1 0.000000e+00 7.563234e-04 ; 0.549405 -7.563234e-04 2.821214e-02 2.260303e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 748 - CB_Lyso_94 N_Lyso_97 1 0.000000e+00 1.176771e-05 ; 0.388351 -1.176771e-05 1.257847e-02 5.903265e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 758 - CB_Lyso_94 CA_Lyso_97 1 1.807757e-02 5.028444e-04 ; 0.550447 1.624750e-01 7.736247e-01 3.284171e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 759 - CB_Lyso_94 CB_Lyso_97 1 8.752956e-03 1.005512e-04 ; 0.475013 1.904856e-01 9.465177e-01 2.330633e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 731 760 - CB_Lyso_94 C_Lyso_97 1 0.000000e+00 2.015423e-05 ; 0.406160 -2.015423e-05 4.742250e-05 1.731607e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 761 - CB_Lyso_94 N_Lyso_98 1 0.000000e+00 1.057360e-05 ; 0.384904 -1.057360e-05 9.819000e-05 3.923725e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 763 - CB_Lyso_94 CA_Lyso_98 1 0.000000e+00 8.479638e-05 ; 0.457824 -8.479638e-05 6.075325e-04 4.229605e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 764 - CB_Lyso_94 CB_Lyso_98 1 0.000000e+00 2.832621e-05 ; 0.417845 -2.832621e-05 1.092757e-03 3.922100e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 731 765 - CB_Lyso_94 CA_Lyso_152 1 3.173958e-02 8.890828e-04 ; 0.551091 2.832697e-01 3.318268e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1196 - CB_Lyso_94 CB_Lyso_152 1 3.101194e-02 7.320545e-04 ; 0.535594 3.284388e-01 7.986661e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1197 - CB_Lyso_94 OG1_Lyso_152 1 0.000000e+00 7.743535e-06 ; 0.375041 -7.743535e-06 1.329200e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 731 1198 - CB_Lyso_94 CG2_Lyso_152 1 7.081049e-03 3.689106e-05 ; 0.416362 3.397928e-01 9.959784e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 731 1199 - CB_Lyso_94 C_Lyso_152 1 8.477565e-03 1.095948e-04 ; 0.484455 1.639427e-01 3.259811e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1200 - CB_Lyso_94 O_Lyso_152 1 6.262444e-03 4.171050e-05 ; 0.433761 2.350619e-01 1.299557e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 731 1201 - CB_Lyso_94 N_Lyso_153 1 0.000000e+00 1.134719e-05 ; 0.387175 -1.134719e-05 4.998500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 1202 - CB_Lyso_94 CA_Lyso_153 1 8.865737e-03 2.712980e-04 ; 0.559271 7.243075e-02 5.500115e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1203 - CB_Lyso_94 C_Lyso_155 1 0.000000e+00 2.508525e-05 ; 0.413636 -2.508525e-05 3.030000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1223 - CB_Lyso_94 N_Lyso_156 1 9.890094e-03 9.826173e-05 ; 0.463658 2.488608e-01 1.699523e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 1225 - CB_Lyso_94 CA_Lyso_156 1 4.455211e-03 1.459489e-05 ; 0.385380 3.399976e-01 9.999528e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 731 1226 - CB_Lyso_94 C_Lyso_156 1 2.321383e-03 3.962376e-06 ; 0.345702 3.399993e-01 9.999869e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1227 - CB_Lyso_94 O_Lyso_156 1 1.176889e-03 1.018486e-06 ; 0.308700 3.399822e-01 9.996534e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 731 1228 - CB_Lyso_94 N_Lyso_157 1 4.719097e-03 1.638750e-05 ; 0.389143 3.397387e-01 9.949320e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 1229 - CB_Lyso_94 CA_Lyso_157 1 6.942263e-03 3.543778e-05 ; 0.414949 3.399974e-01 9.999487e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1230 - CB_Lyso_94 CB_Lyso_157 1 3.219457e-02 8.027006e-04 ; 0.540499 3.228134e-01 7.159108e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1231 - CB_Lyso_94 OG1_Lyso_157 1 0.000000e+00 6.080613e-06 ; 0.367561 -6.080613e-06 9.037500e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 731 1232 - CB_Lyso_94 CG2_Lyso_157 1 9.485380e-03 1.863641e-04 ; 0.519459 1.206944e-01 1.405916e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 731 1233 - CB_Lyso_94 C_Lyso_157 1 6.907104e-03 3.524242e-05 ; 0.414917 3.384280e-01 9.698950e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1234 - CB_Lyso_94 O_Lyso_157 1 4.685510e-03 1.803804e-05 ; 0.395888 3.042736e-01 4.992178e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 731 1235 - CB_Lyso_94 N_Lyso_158 1 8.668969e-03 6.270000e-05 ; 0.439761 2.996452e-01 4.562502e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 731 1236 - CB_Lyso_94 CA_Lyso_158 1 2.622321e-02 5.255545e-04 ; 0.521181 3.271101e-01 7.782952e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 731 1237 - CB_Lyso_94 CB_Lyso_158 1 2.051072e-02 4.052165e-04 ; 0.519937 2.595461e-01 2.092015e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 731 1238 - CB_Lyso_94 CG_Lyso_158 1 1.292083e-02 1.275731e-04 ; 0.463175 3.271610e-01 7.790658e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1239 - CB_Lyso_94 CD1_Lyso_158 1 1.042468e-02 8.136565e-05 ; 0.445379 3.339062e-01 8.882557e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1240 - CB_Lyso_94 CD2_Lyso_158 1 8.815728e-03 5.725004e-05 ; 0.431936 3.393755e-01 9.879301e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1241 - CB_Lyso_94 NE1_Lyso_158 1 5.994409e-03 2.647785e-05 ; 0.405063 3.392736e-01 9.859735e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 731 1242 - CB_Lyso_94 CE2_Lyso_158 1 5.426478e-03 2.165308e-05 ; 0.398260 3.399824e-01 9.996574e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1243 - CB_Lyso_94 CE3_Lyso_158 1 1.162565e-02 1.039061e-04 ; 0.455551 3.251875e-01 7.497356e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1244 - CB_Lyso_94 CZ2_Lyso_158 1 5.716799e-03 2.404604e-05 ; 0.401774 3.397835e-01 9.957995e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1245 - CB_Lyso_94 CZ3_Lyso_158 1 1.128570e-02 9.982001e-05 ; 0.454759 3.189915e-01 6.646341e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1246 - CB_Lyso_94 CH2_Lyso_158 1 9.206421e-03 6.345733e-05 ; 0.436246 3.339180e-01 8.884591e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1247 - CB_Lyso_94 C_Lyso_158 1 0.000000e+00 3.015370e-05 ; 0.420028 -3.015370e-05 2.325000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 731 1248 - CG1_Lyso_94 O_Lyso_94 1 0.000000e+00 2.266199e-06 ; 0.338539 -2.266199e-06 9.998506e-01 9.345043e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 732 735 - CG1_Lyso_94 N_Lyso_95 1 0.000000e+00 8.272560e-06 ; 0.377112 -8.272560e-06 9.999257e-01 9.817267e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 736 - CG1_Lyso_94 CA_Lyso_95 1 0.000000e+00 4.506566e-05 ; 0.434331 -4.506566e-05 9.966336e-01 7.733878e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 737 - CG1_Lyso_94 CB_Lyso_95 1 0.000000e+00 6.457269e-05 ; 0.447546 -6.457269e-05 1.055749e-01 1.778781e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 732 738 - CG1_Lyso_94 CG_Lyso_95 1 3.641984e-03 3.800658e-05 ; 0.467470 8.724834e-02 3.658003e-01 6.705480e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 732 739 - CG1_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.555882e-05 ; 0.434725 -4.555882e-05 6.997495e-03 2.714569e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 732 740 - CG1_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.168140e-06 ; 0.337293 -2.168140e-06 2.173825e-04 6.885890e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 741 - CG1_Lyso_94 CZ_Lyso_95 1 0.000000e+00 8.082256e-06 ; 0.376381 -8.082256e-06 4.567000e-05 4.996007e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 742 - CG1_Lyso_94 NH1_Lyso_95 1 0.000000e+00 4.132612e-06 ; 0.355920 -4.132612e-06 1.027950e-04 2.928880e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 743 - CG1_Lyso_94 NH2_Lyso_95 1 0.000000e+00 4.132612e-06 ; 0.355920 -4.132612e-06 1.027950e-04 2.928880e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 744 - CG1_Lyso_94 C_Lyso_95 1 0.000000e+00 1.269488e-05 ; 0.390813 -1.269488e-05 3.000000e-08 3.512799e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 745 - CG1_Lyso_94 N_Lyso_97 1 0.000000e+00 3.221099e-06 ; 0.348605 -3.221099e-06 6.552500e-06 8.592912e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 758 - CG1_Lyso_94 CA_Lyso_97 1 5.747252e-03 9.903333e-05 ; 0.508222 8.338329e-02 1.385622e-01 2.738237e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 759 - CG1_Lyso_94 CB_Lyso_97 1 4.154246e-03 2.615111e-05 ; 0.429701 1.649812e-01 5.033828e-01 2.035301e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 732 760 - CG1_Lyso_94 C_Lyso_97 1 0.000000e+00 8.980182e-06 ; 0.379700 -8.980182e-06 7.025000e-06 2.698762e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 761 - CG1_Lyso_94 N_Lyso_98 1 0.000000e+00 3.712312e-06 ; 0.352753 -3.712312e-06 1.299975e-04 5.102000e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 763 - CG1_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.470067e-05 ; 0.413104 -2.470067e-05 2.844567e-03 3.719377e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 764 - CG1_Lyso_94 CB_Lyso_98 1 3.639311e-03 4.252988e-05 ; 0.476372 7.785459e-02 1.292770e-02 2.844707e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 732 765 - CG1_Lyso_94 CA_Lyso_152 1 1.190175e-02 1.051056e-04 ; 0.454642 3.369267e-01 9.419886e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1196 - CG1_Lyso_94 CB_Lyso_152 1 5.755959e-03 2.438327e-05 ; 0.402250 3.396905e-01 9.940005e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1197 - CG1_Lyso_94 OG1_Lyso_152 1 2.295022e-03 1.133669e-05 ; 0.412683 1.161522e-01 1.287064e-02 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 732 1198 - CG1_Lyso_94 CG2_Lyso_152 1 1.170439e-03 1.007514e-06 ; 0.308426 3.399276e-01 9.985930e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 732 1199 - CG1_Lyso_94 C_Lyso_152 1 5.985589e-03 3.119591e-05 ; 0.416388 2.871152e-01 3.575910e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1200 - CG1_Lyso_94 O_Lyso_152 1 2.104029e-03 3.675932e-06 ; 0.347045 3.010758e-01 4.691207e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 732 1201 - CG1_Lyso_94 CA_Lyso_153 1 9.394561e-03 1.490484e-04 ; 0.501274 1.480354e-01 2.392516e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1203 - CG1_Lyso_94 CB_Lyso_153 1 0.000000e+00 1.767935e-05 ; 0.401750 -1.767935e-05 1.242500e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 732 1204 - CG1_Lyso_94 CA_Lyso_155 1 0.000000e+00 4.248856e-05 ; 0.432205 -4.248856e-05 7.255000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1219 - CG1_Lyso_94 CB_Lyso_155 1 0.000000e+00 3.839938e-05 ; 0.428575 -3.839938e-05 2.266000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1220 - CG1_Lyso_94 OG1_Lyso_155 1 0.000000e+00 3.127543e-06 ; 0.347750 -3.127543e-06 4.745000e-05 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 732 1221 - CG1_Lyso_94 C_Lyso_155 1 0.000000e+00 7.328782e-06 ; 0.373324 -7.328782e-06 3.527500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1223 - CG1_Lyso_94 N_Lyso_156 1 5.533203e-03 3.045007e-05 ; 0.420180 2.513651e-01 1.784333e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 1225 - CG1_Lyso_94 CA_Lyso_156 1 3.148848e-03 7.345176e-06 ; 0.364174 3.374747e-01 9.520814e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 732 1226 - CG1_Lyso_94 C_Lyso_156 1 1.514829e-03 1.690011e-06 ; 0.322048 3.394512e-01 9.893859e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1227 - CG1_Lyso_94 O_Lyso_156 1 1.247154e-03 1.154757e-06 ; 0.312197 3.367363e-01 9.385084e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 732 1228 - CG1_Lyso_94 N_Lyso_157 1 1.988312e-03 2.916475e-06 ; 0.337077 3.388837e-01 9.785270e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 1229 - CG1_Lyso_94 CA_Lyso_157 1 2.997511e-03 6.606800e-06 ; 0.360749 3.399933e-01 9.998691e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1230 - CG1_Lyso_94 CB_Lyso_157 1 1.928107e-02 2.870885e-04 ; 0.495999 3.237327e-01 7.288239e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1231 - CG1_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.420592e-06 ; 0.340403 -2.420592e-06 4.503825e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 732 1232 - CG1_Lyso_94 CG2_Lyso_157 1 0.000000e+00 9.489586e-06 ; 0.381450 -9.489586e-06 6.761575e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 732 1233 - CG1_Lyso_94 C_Lyso_157 1 2.096407e-03 3.232582e-06 ; 0.339896 3.398927e-01 9.979153e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1234 - CG1_Lyso_94 O_Lyso_157 1 1.590132e-03 1.868544e-06 ; 0.324847 3.383008e-01 9.674985e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 732 1235 - CG1_Lyso_94 N_Lyso_158 1 3.709996e-03 1.027808e-05 ; 0.374763 3.347917e-01 9.036830e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 732 1236 - CG1_Lyso_94 CA_Lyso_158 1 8.026099e-03 4.744916e-05 ; 0.425227 3.394067e-01 9.885297e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 732 1237 - CG1_Lyso_94 CB_Lyso_158 1 1.105062e-02 9.609013e-05 ; 0.453470 3.177128e-01 6.483118e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 732 1238 - CG1_Lyso_94 CG_Lyso_158 1 4.039763e-03 1.215260e-05 ; 0.379943 3.357243e-01 9.202201e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1239 - CG1_Lyso_94 CD1_Lyso_158 1 4.401099e-03 1.466799e-05 ; 0.386487 3.301351e-01 8.254503e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1240 - CG1_Lyso_94 CD2_Lyso_158 1 1.813033e-03 2.419940e-06 ; 0.331818 3.395837e-01 9.919384e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1241 - CG1_Lyso_94 NE1_Lyso_158 1 2.789350e-03 5.825067e-06 ; 0.357519 3.339220e-01 8.885278e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 732 1242 - CG1_Lyso_94 CE2_Lyso_158 1 1.877036e-03 2.595356e-06 ; 0.333775 3.393815e-01 9.880443e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1243 - CG1_Lyso_94 CE3_Lyso_158 1 2.105386e-03 3.273991e-06 ; 0.340375 3.384745e-01 9.707715e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1244 - CG1_Lyso_94 CZ2_Lyso_158 1 2.574087e-03 4.903446e-06 ; 0.352084 3.378197e-01 9.584898e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1245 - CG1_Lyso_94 CZ3_Lyso_158 1 2.894185e-03 6.247126e-06 ; 0.359495 3.352065e-01 9.110001e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1246 - CG1_Lyso_94 CH2_Lyso_158 1 3.309997e-03 8.177316e-06 ; 0.367675 3.349535e-01 9.065302e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1247 - CG1_Lyso_94 C_Lyso_158 1 0.000000e+00 4.772217e-06 ; 0.360214 -4.772217e-06 1.260910e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 732 1248 - CG2_Lyso_94 O_Lyso_94 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.086678e-01 9.627760e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 733 735 - CG2_Lyso_94 N_Lyso_95 1 0.000000e+00 2.877400e-05 ; 0.418392 -2.877400e-05 9.936539e-01 9.557515e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 736 - CG2_Lyso_94 CA_Lyso_95 1 0.000000e+00 2.282954e-04 ; 0.497212 -2.282954e-04 1.421068e-01 5.966683e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 737 - CG2_Lyso_94 CB_Lyso_95 1 0.000000e+00 8.905833e-06 ; 0.379437 -8.905833e-06 2.939782e-03 1.303769e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 733 738 - CG2_Lyso_94 CG_Lyso_95 1 0.000000e+00 1.330107e-05 ; 0.392335 -1.330107e-05 3.942300e-03 6.568868e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 733 739 - CG2_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.934860e-06 ; 0.379540 -8.934860e-06 9.139975e-04 2.898641e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 733 740 - CG2_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.772516e-06 ; 0.344276 -2.772516e-06 1.107225e-04 6.850895e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 741 - CG2_Lyso_94 CZ_Lyso_95 1 0.000000e+00 5.118575e-06 ; 0.362323 -5.118575e-06 2.022000e-04 5.801065e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 742 - CG2_Lyso_94 NH1_Lyso_95 1 0.000000e+00 4.100068e-06 ; 0.355685 -4.100068e-06 1.130925e-04 2.979177e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 743 - CG2_Lyso_94 NH2_Lyso_95 1 0.000000e+00 4.100068e-06 ; 0.355685 -4.100068e-06 1.130925e-04 2.979177e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 744 - CG2_Lyso_94 CA_Lyso_97 1 0.000000e+00 1.286836e-05 ; 0.391255 -1.286836e-05 2.184432e-03 2.003043e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 759 - CG2_Lyso_94 CB_Lyso_97 1 2.291097e-03 1.809208e-05 ; 0.446246 7.253349e-02 6.153088e-02 1.501572e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 733 760 - CG2_Lyso_94 N_Lyso_98 1 0.000000e+00 5.196286e-06 ; 0.362778 -5.196286e-06 3.635000e-06 1.878250e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 763 - CG2_Lyso_94 CA_Lyso_98 1 0.000000e+00 3.965178e-05 ; 0.429723 -3.965178e-05 2.125750e-05 1.788270e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 764 - CG2_Lyso_94 CB_Lyso_98 1 0.000000e+00 1.462660e-05 ; 0.395453 -1.462660e-05 2.760500e-05 2.855135e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 733 765 - CG2_Lyso_94 CB_Lyso_152 1 4.232141e-03 4.376280e-05 ; 0.466757 1.023187e-01 9.835050e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 1197 - CG2_Lyso_94 OG1_Lyso_152 1 0.000000e+00 4.117992e-06 ; 0.355815 -4.117992e-06 2.027500e-06 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 733 1198 - CG2_Lyso_94 CG2_Lyso_152 1 1.357708e-03 2.634491e-06 ; 0.353168 1.749268e-01 4.036017e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 733 1199 - CG2_Lyso_94 N_Lyso_153 1 0.000000e+00 4.108516e-06 ; 0.355746 -4.108516e-06 5.002500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 1202 - CG2_Lyso_94 CA_Lyso_153 1 0.000000e+00 2.749379e-05 ; 0.416808 -2.749379e-05 4.724825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 1203 - CG2_Lyso_94 C_Lyso_155 1 0.000000e+00 1.123202e-05 ; 0.386846 -1.123202e-05 1.500000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1223 - CG2_Lyso_94 CA_Lyso_156 1 5.531360e-03 2.395159e-05 ; 0.403723 3.193519e-01 6.693086e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 733 1226 - CG2_Lyso_94 C_Lyso_156 1 3.099646e-03 7.116329e-06 ; 0.363210 3.375267e-01 9.530434e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1227 - CG2_Lyso_94 O_Lyso_156 1 1.212674e-03 1.084328e-06 ; 0.310386 3.390531e-01 9.817564e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 733 1228 - CG2_Lyso_94 N_Lyso_157 1 3.977866e-03 1.307042e-05 ; 0.385573 3.026571e-01 4.837693e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 1229 - CG2_Lyso_94 CA_Lyso_157 1 5.449203e-03 2.184699e-05 ; 0.398575 3.397931e-01 9.959839e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 1230 - CG2_Lyso_94 CB_Lyso_157 1 1.665057e-02 2.523192e-04 ; 0.497455 2.746932e-01 2.808555e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 1231 - CG2_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.178786e-06 ; 0.337431 -2.178786e-06 9.724625e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 733 1232 - CG2_Lyso_94 CG2_Lyso_157 1 4.074184e-03 4.213957e-05 ; 0.466776 9.847620e-02 9.126960e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 733 1233 - CG2_Lyso_94 C_Lyso_157 1 4.459788e-03 1.569926e-05 ; 0.390027 3.167300e-01 6.360395e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1234 - CG2_Lyso_94 O_Lyso_157 1 1.663216e-03 3.469805e-06 ; 0.357459 1.993115e-01 6.484588e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 733 1235 - CG2_Lyso_94 N_Lyso_158 1 3.907791e-03 1.369986e-05 ; 0.389760 2.786677e-01 3.034221e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 733 1236 - CG2_Lyso_94 CA_Lyso_158 1 1.401105e-02 1.619079e-04 ; 0.475481 3.031193e-01 4.881372e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 733 1237 - CG2_Lyso_94 CB_Lyso_158 1 1.101537e-02 1.128049e-04 ; 0.466002 2.689121e-01 2.509926e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 733 1238 - CG2_Lyso_94 CG_Lyso_158 1 5.152524e-03 1.984852e-05 ; 0.395930 3.343889e-01 8.966325e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1239 - CG2_Lyso_94 CD1_Lyso_158 1 2.524340e-03 4.694765e-06 ; 0.350680 3.393296e-01 9.870485e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1240 - CG2_Lyso_94 CD2_Lyso_158 1 3.734608e-03 1.030546e-05 ; 0.374516 3.383473e-01 9.683735e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1241 - CG2_Lyso_94 NE1_Lyso_158 1 1.150412e-03 9.737258e-07 ; 0.307561 3.397894e-01 9.959132e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 733 1242 - CG2_Lyso_94 CE2_Lyso_158 1 1.683941e-03 2.086136e-06 ; 0.327720 3.398216e-01 9.965369e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1243 - CG2_Lyso_94 CE3_Lyso_158 1 4.516751e-03 1.733795e-05 ; 0.395696 2.941675e-01 4.101510e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1244 - CG2_Lyso_94 CZ2_Lyso_158 1 2.207201e-03 3.597571e-06 ; 0.343053 3.385434e-01 9.720728e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1245 - CG2_Lyso_94 CZ3_Lyso_158 1 3.598766e-03 1.212495e-05 ; 0.387187 2.670344e-01 2.419937e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1246 - CG2_Lyso_94 CH2_Lyso_158 1 4.709730e-03 1.750757e-05 ; 0.393585 3.167423e-01 6.361922e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 733 1247 - C_Lyso_94 CG_Lyso_95 1 0.000000e+00 1.926786e-05 ; 0.404641 -1.926786e-05 1.000000e+00 9.997202e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 734 739 - C_Lyso_94 CD_Lyso_95 1 0.000000e+00 1.783265e-05 ; 0.402039 -1.783265e-05 2.829738e-02 4.060905e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 734 740 - C_Lyso_94 O_Lyso_95 1 0.000000e+00 6.304050e-06 ; 0.368668 -6.304050e-06 9.999569e-01 9.062513e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 734 746 - C_Lyso_94 N_Lyso_96 1 0.000000e+00 6.972998e-07 ; 0.306868 -6.972998e-07 1.000000e+00 9.397669e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 734 747 - C_Lyso_94 CA_Lyso_96 1 0.000000e+00 3.053127e-06 ; 0.347053 -3.053127e-06 1.000000e+00 7.376861e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 748 - C_Lyso_94 CB_Lyso_96 1 3.142728e-03 2.832775e-05 ; 0.456195 8.716488e-02 8.401417e-01 1.542564e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 734 749 - C_Lyso_94 C_Lyso_96 1 2.988104e-03 1.197158e-05 ; 0.398528 1.864576e-01 9.985148e-01 2.658985e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 756 - C_Lyso_94 N_Lyso_97 1 1.544805e-03 2.112592e-06 ; 0.333163 2.824047e-01 9.999956e-01 4.121772e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 734 758 - C_Lyso_94 CA_Lyso_97 1 3.858966e-03 1.493325e-05 ; 0.396230 2.493031e-01 1.000000e+00 7.845667e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 759 - C_Lyso_94 CB_Lyso_97 1 2.762695e-03 7.339465e-06 ; 0.372153 2.599809e-01 9.999958e-01 6.374617e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 734 760 - C_Lyso_94 C_Lyso_97 1 7.680554e-03 4.612163e-05 ; 0.426336 3.197572e-01 6.746048e-01 4.210875e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 761 - C_Lyso_94 N_Lyso_98 1 3.545850e-03 9.265222e-06 ; 0.371127 3.392539e-01 9.855969e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 734 763 - C_Lyso_94 CA_Lyso_98 1 1.267536e-02 1.187366e-04 ; 0.459132 3.382799e-01 9.671057e-01 4.976275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 764 - C_Lyso_94 CB_Lyso_98 1 7.298818e-03 3.971642e-05 ; 0.419391 3.353320e-01 9.132272e-01 1.000072e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 734 765 - C_Lyso_94 CA_Lyso_152 1 5.987289e-03 8.520084e-05 ; 0.492269 1.051857e-01 1.039891e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 1196 - C_Lyso_94 CB_Lyso_152 1 1.327326e-02 1.646589e-04 ; 0.481136 2.674915e-01 2.441540e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 1197 - C_Lyso_94 OG1_Lyso_152 1 0.000000e+00 1.715656e-06 ; 0.330777 -1.715656e-06 4.855250e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 734 1198 - C_Lyso_94 CG2_Lyso_152 1 4.360723e-03 1.412423e-05 ; 0.384652 3.365830e-01 9.357150e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 734 1199 - C_Lyso_94 O_Lyso_152 1 1.732527e-03 5.608787e-06 ; 0.384620 1.337922e-01 1.813722e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 734 1201 - C_Lyso_94 CA_Lyso_153 1 7.396685e-03 1.052032e-04 ; 0.492227 1.300125e-01 1.685198e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 1203 - C_Lyso_94 CB_Lyso_153 1 0.000000e+00 8.954287e-06 ; 0.379608 -8.954287e-06 3.630000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 734 1204 - C_Lyso_94 CA_Lyso_156 1 9.747469e-03 8.016224e-05 ; 0.449276 2.963152e-01 4.276423e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 734 1226 - C_Lyso_94 C_Lyso_156 1 3.217847e-03 2.174496e-05 ; 0.434809 1.190453e-01 1.361546e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 1227 - C_Lyso_94 O_Lyso_156 1 0.000000e+00 8.768916e-07 ; 0.312785 -8.768916e-07 9.021125e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 734 1228 - C_Lyso_94 CA_Lyso_157 1 0.000000e+00 1.674974e-05 ; 0.399945 -1.674974e-05 2.066275e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 734 1230 - C_Lyso_94 CE2_Lyso_158 1 0.000000e+00 4.024617e-06 ; 0.355135 -4.024617e-06 3.572500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 1243 - C_Lyso_94 CE3_Lyso_158 1 0.000000e+00 3.860495e-06 ; 0.353905 -3.860495e-06 5.424000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 1244 - C_Lyso_94 CZ2_Lyso_158 1 3.303832e-03 2.022084e-05 ; 0.427691 1.349512e-01 1.855063e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 1245 - C_Lyso_94 CH2_Lyso_158 1 3.538616e-03 1.931751e-05 ; 0.419617 1.620526e-01 3.142172e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 734 1247 - O_Lyso_94 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 735 - O_Lyso_94 CB_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999810e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 735 738 - O_Lyso_94 CG_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.347701e-01 6.333112e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 735 739 - O_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.069131e-06 ; 0.347204 -3.069131e-06 1.343967e-03 1.593509e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 735 740 - O_Lyso_94 C_Lyso_95 1 0.000000e+00 5.502951e-07 ; 0.300873 -5.502951e-07 1.000000e+00 9.788563e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 745 - O_Lyso_94 O_Lyso_95 1 0.000000e+00 4.482846e-06 ; 0.358341 -4.482846e-06 9.999908e-01 8.636738e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 735 746 - O_Lyso_94 N_Lyso_96 1 0.000000e+00 1.671080e-06 ; 0.330053 -1.671080e-06 9.999983e-01 5.813577e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 735 747 - O_Lyso_94 CA_Lyso_96 1 0.000000e+00 4.029736e-06 ; 0.355173 -4.029736e-06 9.999178e-01 4.277053e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 735 748 - O_Lyso_94 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.126320e-03 1.625464e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 735 749 - O_Lyso_94 C_Lyso_96 1 1.507513e-03 2.871266e-06 ; 0.352075 1.978741e-01 9.833311e-01 2.097244e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 756 - O_Lyso_94 O_Lyso_96 1 2.722055e-03 1.683012e-05 ; 0.428415 1.100643e-01 5.948587e-01 6.997100e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 735 757 - O_Lyso_94 N_Lyso_97 1 4.239870e-04 1.832003e-07 ; 0.274955 2.453122e-01 9.999998e-01 8.478777e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 735 758 - O_Lyso_94 CA_Lyso_97 1 9.032907e-04 9.093132e-07 ; 0.316578 2.243270e-01 1.000000e+00 1.275126e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 735 759 - O_Lyso_94 CB_Lyso_97 1 6.662766e-04 4.761827e-07 ; 0.299011 2.330641e-01 1.000000e+00 1.075891e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 735 760 - O_Lyso_94 C_Lyso_97 1 1.796686e-03 2.373923e-06 ; 0.331258 3.399520e-01 9.990671e-01 5.916325e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 761 - O_Lyso_94 O_Lyso_97 1 6.133550e-03 4.048839e-05 ; 0.433115 2.322915e-01 5.263440e-01 5.748605e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 735 762 - O_Lyso_94 N_Lyso_98 1 4.368258e-04 1.403083e-07 ; 0.261695 3.399954e-01 9.999115e-01 2.243975e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 735 763 - O_Lyso_94 CA_Lyso_98 1 2.692040e-03 5.329259e-06 ; 0.354349 3.399666e-01 9.993516e-01 6.037000e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 735 764 - O_Lyso_94 CB_Lyso_98 1 1.560696e-03 1.792078e-06 ; 0.323598 3.397970e-01 9.960601e-01 1.277867e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 735 765 - O_Lyso_94 C_Lyso_98 1 0.000000e+00 1.720430e-06 ; 0.330854 -1.720430e-06 1.062500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 766 - O_Lyso_94 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 767 - O_Lyso_94 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 772 - O_Lyso_94 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 780 - O_Lyso_94 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 785 - O_Lyso_94 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 788 - O_Lyso_94 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 796 - O_Lyso_94 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 803 - O_Lyso_94 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 814 - O_Lyso_94 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 820 - O_Lyso_94 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 823 - O_Lyso_94 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 831 - O_Lyso_94 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 835 - O_Lyso_94 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 841 - O_Lyso_94 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 842 - O_Lyso_94 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 844 - O_Lyso_94 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 851 - O_Lyso_94 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 855 - O_Lyso_94 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 862 - O_Lyso_94 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 867 - O_Lyso_94 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 871 - O_Lyso_94 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 882 - O_Lyso_94 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 889 - O_Lyso_94 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 894 - O_Lyso_94 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 897 - O_Lyso_94 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 903 - O_Lyso_94 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 911 - O_Lyso_94 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 922 - O_Lyso_94 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 930 - O_Lyso_94 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 938 - O_Lyso_94 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 944 - O_Lyso_94 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 947 - O_Lyso_94 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 953 - O_Lyso_94 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 956 - O_Lyso_94 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 965 - O_Lyso_94 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 976 - O_Lyso_94 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 990 - O_Lyso_94 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 995 - O_Lyso_94 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 996 - O_Lyso_94 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 998 - O_Lyso_94 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1004 - O_Lyso_94 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1005 - O_Lyso_94 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1007 - O_Lyso_94 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1012 - O_Lyso_94 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1017 - O_Lyso_94 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1024 - O_Lyso_94 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1029 - O_Lyso_94 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1032 - O_Lyso_94 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1040 - O_Lyso_94 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1045 - O_Lyso_94 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1054 - O_Lyso_94 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1060 - O_Lyso_94 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1071 - O_Lyso_94 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1085 - O_Lyso_94 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1097 - O_Lyso_94 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1102 - O_Lyso_94 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1105 - O_Lyso_94 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1111 - O_Lyso_94 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1114 - O_Lyso_94 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1121 - O_Lyso_94 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1128 - O_Lyso_94 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1133 - O_Lyso_94 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1136 - O_Lyso_94 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1147 - O_Lyso_94 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1152 - O_Lyso_94 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1161 - O_Lyso_94 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1172 - O_Lyso_94 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1179 - O_Lyso_94 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1187 - O_Lyso_94 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1194 - O_Lyso_94 CB_Lyso_152 1 7.508883e-03 4.759594e-05 ; 0.430195 2.961562e-01 4.263224e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 735 1197 - O_Lyso_94 OG1_Lyso_152 1 0.000000e+00 4.599511e-07 ; 0.296410 -4.599511e-07 2.322100e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 735 1198 - O_Lyso_94 CG2_Lyso_152 1 1.548716e-03 1.779909e-06 ; 0.323647 3.368881e-01 9.412821e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 735 1199 - O_Lyso_94 C_Lyso_152 1 0.000000e+00 8.331209e-07 ; 0.311453 -8.331209e-07 1.280092e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 1200 - O_Lyso_94 O_Lyso_152 1 5.415466e-03 2.716359e-05 ; 0.413738 2.699135e-01 2.559279e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 735 1201 - O_Lyso_94 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1206 - O_Lyso_94 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1217 - O_Lyso_94 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1224 - O_Lyso_94 CA_Lyso_156 1 0.000000e+00 2.788133e-06 ; 0.344437 -2.788133e-06 1.067325e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 735 1226 - O_Lyso_94 O_Lyso_156 1 0.000000e+00 4.990725e-06 ; 0.361560 -4.990725e-06 1.672500e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 735 1228 - O_Lyso_94 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1235 - O_Lyso_94 CE3_Lyso_158 1 0.000000e+00 1.259616e-06 ; 0.322369 -1.259616e-06 4.230250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 1244 - O_Lyso_94 CZ2_Lyso_158 1 1.313998e-03 4.203217e-06 ; 0.383853 1.026946e-01 9.907197e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 1245 - O_Lyso_94 CZ3_Lyso_158 1 1.222384e-03 3.537485e-06 ; 0.377498 1.055993e-01 1.048288e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 1246 - O_Lyso_94 CH2_Lyso_158 1 2.178978e-03 6.311063e-06 ; 0.377550 1.880803e-01 5.212363e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 735 1247 - O_Lyso_94 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1249 - O_Lyso_94 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1254 - O_Lyso_94 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1255 - O_Lyso_94 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1257 - O_Lyso_94 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1262 - O_Lyso_94 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 735 1274 - O_Lyso_94 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1283 - O_Lyso_94 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 735 1284 - N_Lyso_95 CD_Lyso_95 1 0.000000e+00 4.558163e-06 ; 0.358839 -4.558163e-06 9.999507e-01 9.401977e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 736 740 - N_Lyso_95 NE_Lyso_95 1 0.000000e+00 6.997996e-07 ; 0.306960 -6.997996e-07 1.017455e-03 5.837991e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 736 741 - N_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.602167e-06 ; 0.351868 -3.602167e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 748 - N_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.243625e-06 ; 0.363052 -5.243625e-06 6.470197e-01 1.877972e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 736 749 - N_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.609929e-06 ; 0.359176 -4.609929e-06 4.436250e-05 9.600049e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 736 750 - N_Lyso_95 C_Lyso_96 1 2.570369e-03 1.260729e-05 ; 0.412197 1.310114e-01 5.094543e-01 3.987592e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 736 756 - N_Lyso_95 N_Lyso_97 1 3.011861e-03 9.543469e-06 ; 0.383247 2.376313e-01 7.820087e-01 7.698567e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 736 758 - N_Lyso_95 CA_Lyso_97 1 1.071086e-02 1.107730e-04 ; 0.466769 2.589135e-01 7.336041e-01 4.774535e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 759 - N_Lyso_95 CB_Lyso_97 1 2.763455e-03 1.979245e-05 ; 0.439044 9.645959e-02 1.714023e-02 2.626717e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 736 760 - N_Lyso_95 N_Lyso_98 1 2.150836e-03 8.490322e-06 ; 0.397545 1.362168e-01 1.901281e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 736 763 - N_Lyso_95 CA_Lyso_98 1 1.076877e-02 1.233884e-04 ; 0.474808 2.349620e-01 1.297036e-01 2.960000e-06 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 764 - N_Lyso_95 CB_Lyso_98 1 7.076691e-03 4.291595e-05 ; 0.427036 2.917304e-01 3.911670e-01 4.613250e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 736 765 - N_Lyso_95 CA_Lyso_152 1 0.000000e+00 1.006648e-05 ; 0.383330 -1.006648e-05 1.528600e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 1196 - N_Lyso_95 CB_Lyso_152 1 3.695461e-03 4.013085e-05 ; 0.470582 8.507441e-02 7.033115e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 1197 - N_Lyso_95 CG2_Lyso_152 1 4.862557e-03 2.224663e-05 ; 0.407443 2.657084e-01 2.358337e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 736 1199 - N_Lyso_95 C_Lyso_152 1 0.000000e+00 1.517078e-06 ; 0.327404 -1.517078e-06 1.293282e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 736 1200 - N_Lyso_95 O_Lyso_152 1 1.254440e-03 2.885821e-06 ; 0.363332 1.363234e-01 1.905227e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 736 1201 - N_Lyso_95 CA_Lyso_153 1 8.529418e-03 8.864045e-05 ; 0.467145 2.051856e-01 7.269245e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 736 1203 - N_Lyso_95 CB_Lyso_153 1 0.000000e+00 4.040020e-06 ; 0.355248 -4.040020e-06 5.900500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 736 1204 - N_Lyso_95 N_Lyso_156 1 0.000000e+00 1.382794e-06 ; 0.324885 -1.382794e-06 2.910000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 736 1225 - N_Lyso_95 CA_Lyso_156 1 6.523128e-03 3.385848e-05 ; 0.416104 3.141841e-01 6.053192e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 736 1226 - N_Lyso_95 C_Lyso_156 1 1.734771e-03 8.792835e-06 ; 0.414459 8.556489e-02 7.100515e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 736 1227 - N_Lyso_95 O_Lyso_156 1 0.000000e+00 5.025357e-07 ; 0.298605 -5.025357e-07 9.851425e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 736 1228 - CA_Lyso_95 NE_Lyso_95 1 0.000000e+00 8.557286e-05 ; 0.458171 -8.557286e-05 9.999434e-01 9.997201e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 741 - CA_Lyso_95 CZ_Lyso_95 1 0.000000e+00 1.504849e-04 ; 0.480239 -1.504849e-04 7.147081e-02 5.363888e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 742 - CA_Lyso_95 NH1_Lyso_95 1 0.000000e+00 6.757990e-06 ; 0.370810 -6.757990e-06 2.889852e-03 7.907713e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 743 - CA_Lyso_95 NH2_Lyso_95 1 0.000000e+00 6.757990e-06 ; 0.370810 -6.757990e-06 2.889852e-03 7.907713e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 744 - CA_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.866214e-05 ; 0.443980 -5.866214e-05 1.000000e+00 9.999965e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 737 749 - CA_Lyso_95 CG_Lyso_96 1 0.000000e+00 8.997912e-05 ; 0.460092 -8.997912e-05 9.961133e-01 8.509622e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 737 750 - CA_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.100630e-05 ; 0.430928 -4.100630e-05 1.124650e-04 2.894750e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 737 751 - CA_Lyso_95 C_Lyso_96 1 0.000000e+00 8.267830e-06 ; 0.377094 -8.267830e-06 9.999970e-01 9.999982e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 756 - CA_Lyso_95 O_Lyso_96 1 0.000000e+00 3.431012e-05 ; 0.424572 -3.431012e-05 2.180892e-01 6.777861e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 737 757 - CA_Lyso_95 N_Lyso_97 1 0.000000e+00 3.630014e-06 ; 0.352094 -3.630014e-06 9.999964e-01 4.875671e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 758 - CA_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.011729e-05 ; 0.406098 -2.011729e-05 1.000000e+00 4.696326e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 759 - CA_Lyso_95 CB_Lyso_97 1 7.659300e-03 1.375338e-04 ; 0.511725 1.066372e-01 8.155304e-01 1.025384e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 760 - CA_Lyso_95 C_Lyso_97 1 9.930133e-03 1.209508e-04 ; 0.479670 2.038175e-01 9.371092e-01 1.780519e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 761 - CA_Lyso_95 N_Lyso_98 1 4.051344e-03 1.549480e-05 ; 0.395456 2.648208e-01 9.999925e-01 5.802017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 763 - CA_Lyso_95 CA_Lyso_98 1 6.299332e-03 4.699171e-05 ; 0.442033 2.111095e-01 1.000000e+00 1.648829e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 764 - CA_Lyso_95 CB_Lyso_98 1 2.538093e-03 7.231787e-06 ; 0.376521 2.226945e-01 9.999996e-01 1.316255e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 765 - CA_Lyso_95 C_Lyso_98 1 1.706414e-02 2.378088e-04 ; 0.490558 3.061125e-01 5.173913e-01 5.396000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 766 - CA_Lyso_95 N_Lyso_99 1 1.239576e-02 1.171663e-04 ; 0.459820 3.278562e-01 7.896697e-01 6.425000e-06 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 768 - CA_Lyso_95 CA_Lyso_99 1 3.884389e-02 1.161009e-03 ; 0.557082 3.248999e-01 7.455547e-01 3.245650e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 769 - CA_Lyso_95 CB_Lyso_99 1 2.150044e-02 4.145844e-04 ; 0.517838 2.787543e-01 3.039334e-01 7.260700e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 770 - CA_Lyso_95 CB_Lyso_121 1 0.000000e+00 3.762116e-05 ; 0.427845 -3.762116e-05 4.022925e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 737 933 - CA_Lyso_95 CD1_Lyso_121 1 5.029464e-03 6.316404e-05 ; 0.482123 1.001183e-01 9.423100e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 935 - CA_Lyso_95 CZ3_Lyso_126 1 0.000000e+00 1.586276e-05 ; 0.398136 -1.586276e-05 3.238300e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 987 - CA_Lyso_95 CH2_Lyso_126 1 0.000000e+00 2.004729e-05 ; 0.405980 -2.004729e-05 3.888250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 988 - CA_Lyso_95 CA_Lyso_152 1 3.508872e-02 1.036175e-03 ; 0.555961 2.970586e-01 4.338691e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 1196 - CA_Lyso_95 CB_Lyso_152 1 3.281993e-02 8.399324e-04 ; 0.542856 3.206054e-01 6.858235e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 1197 - CA_Lyso_95 OG1_Lyso_152 1 0.000000e+00 7.953313e-06 ; 0.375877 -7.953313e-06 1.043700e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 737 1198 - CA_Lyso_95 CG2_Lyso_152 1 1.321523e-02 1.313436e-04 ; 0.463684 3.324150e-01 8.628676e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 1199 - CA_Lyso_95 C_Lyso_152 1 1.364963e-02 1.443431e-04 ; 0.468503 3.226903e-01 7.141988e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 1200 - CA_Lyso_95 O_Lyso_152 1 6.205508e-03 3.035905e-05 ; 0.412020 3.171075e-01 6.407261e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 737 1201 - CA_Lyso_95 N_Lyso_153 1 1.111489e-02 1.065644e-04 ; 0.460912 2.898266e-01 3.769505e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 737 1202 - CA_Lyso_95 CA_Lyso_153 1 1.041056e-02 7.969122e-05 ; 0.443938 3.399993e-01 9.999860e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 737 1203 - CA_Lyso_95 CB_Lyso_153 1 1.467525e-02 1.661597e-04 ; 0.473867 3.240301e-01 7.330504e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 737 1204 - CA_Lyso_95 C_Lyso_153 1 1.328236e-02 1.818318e-04 ; 0.489102 2.425608e-01 1.503571e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 1205 - CA_Lyso_95 O_Lyso_153 1 5.136932e-03 4.174499e-05 ; 0.448384 1.580314e-01 2.905834e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 737 1206 - CA_Lyso_95 CA_Lyso_156 1 1.783856e-02 2.374386e-04 ; 0.486816 3.350490e-01 9.082151e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 737 1226 - CA_Lyso_95 C_Lyso_156 1 6.841352e-03 1.017118e-04 ; 0.495874 1.150410e-01 1.259553e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 737 1227 - CA_Lyso_95 O_Lyso_156 1 0.000000e+00 4.922244e-06 ; 0.361144 -4.922244e-06 3.956000e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 737 1228 - CB_Lyso_95 CZ_Lyso_95 1 0.000000e+00 5.654453e-05 ; 0.442622 -5.654453e-05 9.999781e-01 9.993553e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 742 - CB_Lyso_95 NH1_Lyso_95 1 0.000000e+00 2.238368e-05 ; 0.409727 -2.238368e-05 4.131115e-01 5.159112e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 738 743 - CB_Lyso_95 NH2_Lyso_95 1 0.000000e+00 2.238368e-05 ; 0.409727 -2.238368e-05 4.131115e-01 5.159112e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 738 744 - CB_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.944520e-05 ; 0.429536 -3.944520e-05 1.000000e+00 9.999950e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 748 - CB_Lyso_95 CB_Lyso_96 1 0.000000e+00 3.029001e-05 ; 0.420186 -3.029001e-05 7.043289e-01 5.229096e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 738 749 - CB_Lyso_95 CG_Lyso_96 1 0.000000e+00 6.885910e-05 ; 0.449949 -6.885910e-05 4.547309e-01 1.599925e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 738 750 - CB_Lyso_95 C_Lyso_96 1 0.000000e+00 1.162794e-04 ; 0.470030 -1.162794e-04 1.210867e-02 5.794988e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 756 - CB_Lyso_95 N_Lyso_98 1 0.000000e+00 5.166769e-06 ; 0.362606 -5.166769e-06 1.622500e-06 6.034735e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 738 763 - CB_Lyso_95 CA_Lyso_98 1 1.305741e-02 2.983133e-04 ; 0.532683 1.428834e-01 2.706525e-01 1.681739e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 764 - CB_Lyso_95 CB_Lyso_98 1 8.651565e-03 8.996953e-05 ; 0.467197 2.079859e-01 7.789478e-01 1.364780e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 765 - CB_Lyso_95 CB_Lyso_99 1 0.000000e+00 2.214759e-05 ; 0.409365 -2.214759e-05 3.057500e-06 1.362495e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 770 - CB_Lyso_95 CA_Lyso_121 1 0.000000e+00 3.627243e-05 ; 0.426545 -3.627243e-05 5.324400e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 932 - CB_Lyso_95 CB_Lyso_121 1 3.271271e-03 3.314311e-05 ; 0.465171 8.071972e-02 6.462080e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 738 933 - CB_Lyso_95 CG_Lyso_121 1 8.855385e-03 1.463509e-04 ; 0.504698 1.339552e-01 1.819479e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 934 - CB_Lyso_95 CD1_Lyso_121 1 3.153495e-03 1.824630e-05 ; 0.423705 1.362541e-01 1.902659e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 935 - CB_Lyso_95 CD2_Lyso_121 1 9.107028e-03 1.015592e-04 ; 0.472669 2.041616e-01 7.125930e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 936 - CB_Lyso_95 CD2_Lyso_126 1 0.000000e+00 9.528614e-06 ; 0.381580 -9.528614e-06 4.791750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 982 - CB_Lyso_95 CE2_Lyso_126 1 0.000000e+00 1.426923e-05 ; 0.394639 -1.426923e-05 3.400000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 984 - CB_Lyso_95 CE3_Lyso_126 1 4.652658e-03 4.449589e-05 ; 0.460719 1.216249e-01 1.431585e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 985 - CB_Lyso_95 CZ3_Lyso_126 1 9.502086e-03 8.085659e-05 ; 0.451838 2.791660e-01 3.063764e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 987 - CB_Lyso_95 CH2_Lyso_126 1 9.002740e-03 8.192356e-05 ; 0.456919 2.473322e-01 1.649750e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 988 - CB_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.832269e-05 ; 0.428504 -3.832269e-05 3.477175e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 1196 - CB_Lyso_95 CG2_Lyso_152 1 6.682668e-03 8.232476e-05 ; 0.480577 1.356155e-01 1.879180e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 1199 - CB_Lyso_95 C_Lyso_152 1 8.073533e-03 8.151881e-05 ; 0.464907 1.998984e-01 6.559025e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 1200 - CB_Lyso_95 O_Lyso_152 1 4.891534e-03 2.403773e-05 ; 0.412327 2.488495e-01 1.699151e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 738 1201 - CB_Lyso_95 N_Lyso_153 1 3.352332e-03 2.615303e-05 ; 0.445344 1.074267e-01 1.086208e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 738 1202 - CB_Lyso_95 CA_Lyso_153 1 8.811302e-03 5.708830e-05 ; 0.431769 3.399954e-01 9.999108e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 1203 - CB_Lyso_95 CB_Lyso_153 1 1.117523e-02 1.007141e-04 ; 0.456183 3.100005e-01 5.580249e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 738 1204 - CB_Lyso_95 C_Lyso_153 1 9.907348e-03 9.045319e-05 ; 0.457170 2.712882e-01 2.628619e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 1205 - CB_Lyso_95 O_Lyso_153 1 5.057348e-03 2.355588e-05 ; 0.408661 2.714478e-01 2.636787e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 738 1206 - CB_Lyso_95 CA_Lyso_154 1 0.000000e+00 5.149284e-05 ; 0.439183 -5.149284e-05 2.252000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 738 1208 - CB_Lyso_95 CA_Lyso_156 1 1.305685e-02 1.289399e-04 ; 0.463189 3.305441e-01 8.320405e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 738 1226 - CB_Lyso_95 C_Lyso_156 1 0.000000e+00 7.780375e-06 ; 0.375189 -7.780375e-06 2.971700e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 738 1227 - CB_Lyso_95 O_Lyso_156 1 0.000000e+00 3.222729e-06 ; 0.348620 -3.222729e-06 2.565750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 738 1228 - CG_Lyso_95 NH1_Lyso_95 1 0.000000e+00 4.252490e-06 ; 0.356769 -4.252490e-06 9.999958e-01 9.986290e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 743 - CG_Lyso_95 NH2_Lyso_95 1 0.000000e+00 4.252490e-06 ; 0.356769 -4.252490e-06 9.999958e-01 9.986290e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 744 - CG_Lyso_95 O_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.965573e-01 9.665291e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 746 - CG_Lyso_95 N_Lyso_96 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.971355e-01 9.924939e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 747 - CG_Lyso_95 CA_Lyso_96 1 0.000000e+00 5.457735e-04 ; 0.534668 -5.457735e-04 2.570134e-01 8.207533e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 748 - CG_Lyso_95 CA_Lyso_98 1 0.000000e+00 2.102942e-05 ; 0.407601 -2.102942e-05 5.778625e-04 1.441142e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 764 - CG_Lyso_95 CB_Lyso_98 1 7.852563e-03 9.829012e-05 ; 0.481855 1.568386e-01 2.720843e-01 1.288837e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 739 765 - CG_Lyso_95 CB_Lyso_121 1 2.680266e-03 2.071644e-05 ; 0.444655 8.669233e-02 7.257902e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 739 933 - CG_Lyso_95 CG_Lyso_121 1 6.265493e-03 7.192826e-05 ; 0.474960 1.364429e-01 1.909659e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 934 - CG_Lyso_95 CD1_Lyso_121 1 2.292642e-03 1.019784e-05 ; 0.405535 1.288559e-01 1.647719e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 739 935 - CG_Lyso_95 CD2_Lyso_121 1 9.242927e-03 9.144192e-05 ; 0.463329 2.335682e-01 1.262354e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 739 936 - CG_Lyso_95 CB_Lyso_126 1 0.000000e+00 1.666601e-05 ; 0.399778 -1.666601e-05 7.952000e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 739 979 - CG_Lyso_95 CG_Lyso_126 1 0.000000e+00 6.956976e-06 ; 0.371708 -6.956976e-06 7.018875e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 980 - CG_Lyso_95 CD1_Lyso_126 1 0.000000e+00 1.076395e-05 ; 0.385476 -1.076395e-05 1.319750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 981 - CG_Lyso_95 CD2_Lyso_126 1 8.330173e-03 7.832141e-05 ; 0.459414 2.214969e-01 9.982478e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 982 - CG_Lyso_95 NE1_Lyso_126 1 0.000000e+00 7.037203e-06 ; 0.372063 -7.037203e-06 6.457250e-05 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 739 983 - CG_Lyso_95 CE2_Lyso_126 1 6.943987e-03 6.844407e-05 ; 0.463043 1.761254e-01 4.131190e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 984 - CG_Lyso_95 CE3_Lyso_126 1 9.390995e-03 7.069435e-05 ; 0.442703 3.118735e-01 5.787235e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 985 - CG_Lyso_95 CZ2_Lyso_126 1 8.966185e-03 8.248361e-05 ; 0.457748 2.436620e-01 1.536113e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 986 - CG_Lyso_95 CZ3_Lyso_126 1 6.701874e-03 3.372963e-05 ; 0.413970 3.329054e-01 8.711364e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 987 - CG_Lyso_95 CH2_Lyso_126 1 8.433016e-03 5.575616e-05 ; 0.433230 3.188696e-01 6.630602e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 988 - CG_Lyso_95 CA_Lyso_152 1 2.389719e-02 5.024472e-04 ; 0.525360 2.841472e-01 3.375375e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1196 - CG_Lyso_95 CB_Lyso_152 1 1.722769e-02 3.705714e-04 ; 0.527360 2.002267e-01 6.601029e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1197 - CG_Lyso_95 CG2_Lyso_152 1 1.008059e-02 1.113008e-04 ; 0.471884 2.282517e-01 1.138369e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 739 1199 - CG_Lyso_95 C_Lyso_152 1 7.381531e-03 4.046485e-05 ; 0.419909 3.366316e-01 9.365991e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 1200 - CG_Lyso_95 O_Lyso_152 1 2.048308e-03 3.097419e-06 ; 0.338793 3.386341e-01 9.737890e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 1201 - CG_Lyso_95 N_Lyso_153 1 7.451780e-03 4.229085e-05 ; 0.422342 3.282568e-01 7.958441e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 1202 - CG_Lyso_95 CA_Lyso_153 1 2.834943e-03 5.909491e-06 ; 0.357411 3.399999e-01 9.999976e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1203 - CG_Lyso_95 CB_Lyso_153 1 7.300682e-03 3.940461e-05 ; 0.418823 3.381582e-01 9.648188e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 739 1204 - CG_Lyso_95 C_Lyso_153 1 4.028275e-03 1.193187e-05 ; 0.378964 3.399927e-01 9.998589e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 1205 - CG_Lyso_95 O_Lyso_153 1 1.330061e-03 1.300864e-06 ; 0.315060 3.399782e-01 9.995758e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 1206 - CG_Lyso_95 N_Lyso_154 1 4.315598e-03 3.349813e-05 ; 0.444969 1.389958e-01 2.006849e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 1207 - CG_Lyso_95 CA_Lyso_154 1 2.300199e-02 5.057916e-04 ; 0.529299 2.615165e-01 2.173728e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1208 - CG_Lyso_95 C_Lyso_154 1 3.734353e-03 3.760762e-05 ; 0.464704 9.270325e-02 8.157807e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 1216 - CG_Lyso_95 O_Lyso_154 1 0.000000e+00 2.490295e-06 ; 0.341209 -2.490295e-06 2.835100e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 1217 - CG_Lyso_95 CA_Lyso_155 1 1.917623e-02 4.164686e-04 ; 0.528206 2.207415e-01 9.836926e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1219 - CG_Lyso_95 C_Lyso_155 1 8.866416e-03 7.952992e-05 ; 0.455824 2.471188e-01 1.642918e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 1223 - CG_Lyso_95 O_Lyso_155 1 0.000000e+00 2.697447e-06 ; 0.343489 -2.697447e-06 1.437075e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 1224 - CG_Lyso_95 N_Lyso_156 1 4.123046e-03 1.265636e-05 ; 0.381225 3.357897e-01 9.213917e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 1225 - CG_Lyso_95 CA_Lyso_156 1 2.472098e-03 4.494236e-06 ; 0.349353 3.399502e-01 9.990323e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 739 1226 - CG_Lyso_95 C_Lyso_156 1 9.275193e-03 7.229305e-05 ; 0.445276 2.975017e-01 4.376235e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 739 1227 - CG_Lyso_95 O_Lyso_156 1 1.876536e-03 8.720227e-06 ; 0.408503 1.009546e-01 9.577590e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 739 1228 - CG_Lyso_95 N_Lyso_157 1 0.000000e+00 5.637419e-06 ; 0.365250 -5.637419e-06 3.951250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 739 1229 - CG_Lyso_95 CA_Lyso_157 1 0.000000e+00 6.381384e-05 ; 0.447105 -6.381384e-05 1.740000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 739 1230 - CD_Lyso_95 C_Lyso_95 1 0.000000e+00 7.446570e-05 ; 0.452894 -7.446570e-05 9.950714e-01 9.931535e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 745 - CD_Lyso_95 O_Lyso_95 1 0.000000e+00 4.306145e-06 ; 0.357142 -4.306145e-06 1.087425e-04 2.859735e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 746 - CD_Lyso_95 N_Lyso_96 1 0.000000e+00 8.808104e-06 ; 0.379088 -8.808104e-06 1.312500e-06 3.449291e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 740 747 - CD_Lyso_95 CB_Lyso_98 1 0.000000e+00 2.791916e-05 ; 0.417342 -2.791916e-05 2.057500e-06 1.291343e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 740 765 - CD_Lyso_95 CA_Lyso_121 1 7.100483e-03 1.096937e-04 ; 0.499056 1.149037e-01 1.256195e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 932 - CD_Lyso_95 CB_Lyso_121 1 3.170761e-03 1.908626e-05 ; 0.426507 1.316880e-01 1.741006e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 740 933 - CD_Lyso_95 CG_Lyso_121 1 1.367244e-02 2.010786e-04 ; 0.494979 2.324160e-01 1.234385e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 934 - CD_Lyso_95 CD1_Lyso_121 1 2.963022e-03 1.421962e-05 ; 0.410701 1.543554e-01 2.705376e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 740 935 - CD_Lyso_95 CD2_Lyso_121 1 8.620457e-03 5.973147e-05 ; 0.436629 3.110265e-01 5.692699e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 740 936 - CD_Lyso_95 C_Lyso_121 1 0.000000e+00 6.415742e-06 ; 0.369208 -6.415742e-06 1.234865e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 937 - CD_Lyso_95 O_Lyso_121 1 0.000000e+00 2.172066e-06 ; 0.337344 -2.172066e-06 8.051675e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 938 - CD_Lyso_95 CA_Lyso_122 1 0.000000e+00 3.806082e-05 ; 0.428259 -3.806082e-05 3.671650e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 940 - CD_Lyso_95 NZ_Lyso_124 1 0.000000e+00 1.162942e-05 ; 0.387969 -1.162942e-05 5.317500e-06 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 740 963 - CD_Lyso_95 CA_Lyso_126 1 1.484665e-02 3.185786e-04 ; 0.527147 1.729737e-01 3.885612e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 978 - CD_Lyso_95 CB_Lyso_126 1 1.182021e-02 1.322383e-04 ; 0.472921 2.641392e-01 2.287463e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 740 979 - CD_Lyso_95 CG_Lyso_126 1 6.727379e-03 3.768274e-05 ; 0.421421 3.002543e-01 4.616862e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 980 - CD_Lyso_95 CD1_Lyso_126 1 6.852025e-03 4.954113e-05 ; 0.439735 2.369256e-01 1.347517e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 981 - CD_Lyso_95 CD2_Lyso_126 1 3.039887e-03 6.825465e-06 ; 0.361864 3.384719e-01 9.707229e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 982 - CD_Lyso_95 NE1_Lyso_126 1 6.001076e-03 3.240419e-05 ; 0.418853 2.778415e-01 2.985864e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 740 983 - CD_Lyso_95 CE2_Lyso_126 1 3.412568e-03 8.633110e-06 ; 0.369131 3.372370e-01 9.476908e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 984 - CD_Lyso_95 CE3_Lyso_126 1 1.829591e-03 2.462727e-06 ; 0.332285 3.398065e-01 9.962444e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 985 - CD_Lyso_95 CZ2_Lyso_126 1 2.467668e-03 4.491609e-06 ; 0.349424 3.389312e-01 9.794310e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 986 - CD_Lyso_95 CZ3_Lyso_126 1 1.153220e-03 9.779538e-07 ; 0.307658 3.399744e-01 9.995028e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 987 - CD_Lyso_95 CH2_Lyso_126 1 1.360333e-03 1.361100e-06 ; 0.316257 3.398918e-01 9.978983e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 988 - CD_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.343357e-05 ; 0.423658 -3.343357e-05 9.604800e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 1196 - CD_Lyso_95 CB_Lyso_152 1 0.000000e+00 5.277496e-05 ; 0.440084 -5.277496e-05 1.725250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 1197 - CD_Lyso_95 CG2_Lyso_152 1 0.000000e+00 1.707581e-05 ; 0.400588 -1.707581e-05 5.544500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 740 1199 - CD_Lyso_95 C_Lyso_152 1 7.986822e-03 7.533903e-05 ; 0.459665 2.116743e-01 8.246814e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 1200 - CD_Lyso_95 O_Lyso_152 1 4.691449e-03 1.905169e-05 ; 0.399427 2.888155e-01 3.696116e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 1201 - CD_Lyso_95 N_Lyso_153 1 4.284602e-03 3.164124e-05 ; 0.441290 1.450466e-01 2.257428e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 740 1202 - CD_Lyso_95 CA_Lyso_153 1 5.613436e-03 2.316962e-05 ; 0.400512 3.399997e-01 9.999946e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 1203 - CD_Lyso_95 CB_Lyso_153 1 1.124414e-02 9.752761e-05 ; 0.453280 3.240894e-01 7.338956e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 740 1204 - CD_Lyso_95 C_Lyso_153 1 4.565224e-03 1.532453e-05 ; 0.386949 3.399986e-01 9.999731e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 1205 - CD_Lyso_95 O_Lyso_153 1 9.912523e-04 7.224863e-07 ; 0.299991 3.399999e-01 9.999987e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 1206 - CD_Lyso_95 N_Lyso_154 1 3.937446e-03 3.088961e-05 ; 0.445759 1.254749e-01 1.542875e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 740 1207 - CD_Lyso_95 CA_Lyso_154 1 2.441659e-02 4.844192e-04 ; 0.520303 3.076726e-01 5.333275e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 1208 - CD_Lyso_95 C_Lyso_154 1 7.591214e-03 7.294831e-05 ; 0.461088 1.974910e-01 6.259043e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 1216 - CD_Lyso_95 O_Lyso_154 1 2.145228e-03 1.000057e-05 ; 0.408719 1.150435e-01 1.259613e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 1217 - CD_Lyso_95 N_Lyso_155 1 0.000000e+00 3.759666e-06 ; 0.353126 -3.759666e-06 1.157195e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 740 1218 - CD_Lyso_95 CA_Lyso_155 1 1.903630e-02 4.165060e-04 ; 0.528859 2.175123e-01 9.238234e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 740 1219 - CD_Lyso_95 C_Lyso_155 1 8.602763e-03 8.028857e-05 ; 0.458848 2.304423e-01 1.187908e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 1223 - CD_Lyso_95 O_Lyso_155 1 0.000000e+00 2.549709e-06 ; 0.341880 -2.549709e-06 2.333100e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 1224 - CD_Lyso_95 N_Lyso_156 1 6.105654e-03 2.848367e-05 ; 0.408768 3.271963e-01 7.796011e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 740 1225 - CD_Lyso_95 CA_Lyso_156 1 4.545002e-03 1.519290e-05 ; 0.386679 3.399129e-01 9.983068e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 740 1226 - CD_Lyso_95 C_Lyso_156 1 6.031734e-03 5.251545e-05 ; 0.453566 1.731958e-01 3.902426e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 740 1227 - CD_Lyso_95 O_Lyso_156 1 0.000000e+00 2.282161e-06 ; 0.338737 -2.282161e-06 5.611200e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 740 1228 - NE_Lyso_95 CA_Lyso_121 1 0.000000e+00 9.118496e-06 ; 0.380184 -9.118496e-06 3.496450e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 741 932 - NE_Lyso_95 CD2_Lyso_121 1 3.179183e-03 1.538611e-05 ; 0.411278 1.642262e-01 3.277828e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 741 936 - NE_Lyso_95 O_Lyso_121 1 0.000000e+00 8.343109e-07 ; 0.311490 -8.343109e-07 1.020000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 741 938 - NE_Lyso_95 CA_Lyso_126 1 7.470914e-03 7.567732e-05 ; 0.465156 1.843834e-01 4.850809e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 741 978 - NE_Lyso_95 CB_Lyso_126 1 4.616287e-03 1.737904e-05 ; 0.394417 3.065489e-01 5.218004e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 741 979 - NE_Lyso_95 CG_Lyso_126 1 2.051236e-03 3.186330e-06 ; 0.340314 3.301266e-01 8.253130e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 980 - NE_Lyso_95 CD1_Lyso_126 1 2.693504e-03 6.052288e-06 ; 0.361910 2.996785e-01 4.565458e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 981 - NE_Lyso_95 CD2_Lyso_126 1 1.117615e-03 9.196423e-07 ; 0.306117 3.395512e-01 9.913104e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 982 - NE_Lyso_95 NE1_Lyso_126 1 2.190667e-03 3.802195e-06 ; 0.346665 3.155430e-01 6.215267e-01 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 741 983 - NE_Lyso_95 CE2_Lyso_126 1 1.336789e-03 1.318106e-06 ; 0.315487 3.389342e-01 9.794884e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 984 - NE_Lyso_95 CE3_Lyso_126 1 1.073590e-03 8.478684e-07 ; 0.304029 3.398510e-01 9.971064e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 985 - NE_Lyso_95 CZ2_Lyso_126 1 1.511063e-03 1.686846e-06 ; 0.322081 3.383996e-01 9.693584e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 986 - NE_Lyso_95 CZ3_Lyso_126 1 1.107942e-03 9.041948e-07 ; 0.305697 3.394002e-01 9.884052e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 987 - NE_Lyso_95 CH2_Lyso_126 1 1.369468e-03 1.385176e-06 ; 0.316829 3.384845e-01 9.709609e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 988 - NE_Lyso_95 C_Lyso_152 1 1.616277e-03 7.813361e-06 ; 0.411201 8.358605e-02 6.832482e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 1200 - NE_Lyso_95 O_Lyso_152 1 2.077271e-03 4.300598e-06 ; 0.357004 2.508405e-01 1.766224e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 741 1201 - NE_Lyso_95 N_Lyso_153 1 0.000000e+00 1.011453e-06 ; 0.316528 -1.011453e-06 4.808825e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 741 1202 - NE_Lyso_95 CA_Lyso_153 1 4.409803e-03 1.429948e-05 ; 0.384725 3.399836e-01 9.996815e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 741 1203 - NE_Lyso_95 CB_Lyso_153 1 4.282220e-03 2.333284e-05 ; 0.419485 1.964764e-01 6.136770e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 741 1204 - NE_Lyso_95 C_Lyso_153 1 2.012098e-03 2.976917e-06 ; 0.337562 3.399942e-01 9.998874e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 1205 - NE_Lyso_95 O_Lyso_153 1 2.962243e-04 6.452120e-08 ; 0.245290 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 741 1206 - NE_Lyso_95 N_Lyso_154 1 2.645912e-03 9.853747e-06 ; 0.393705 1.776190e-01 4.252932e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 741 1207 - NE_Lyso_95 CA_Lyso_154 1 9.705943e-03 6.985269e-05 ; 0.439397 3.371571e-01 9.462193e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 741 1208 - NE_Lyso_95 C_Lyso_154 1 4.098788e-03 1.303071e-05 ; 0.383459 3.223168e-01 7.090305e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 1216 - NE_Lyso_95 O_Lyso_154 1 1.380057e-03 1.574009e-06 ; 0.323235 3.025010e-01 4.823033e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 741 1217 - NE_Lyso_95 N_Lyso_155 1 2.703246e-03 8.561163e-06 ; 0.383214 2.133922e-01 8.526955e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 741 1218 - NE_Lyso_95 CA_Lyso_155 1 9.988648e-03 7.978578e-05 ; 0.447098 3.126281e-01 5.872775e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 741 1219 - NE_Lyso_95 C_Lyso_155 1 3.949232e-03 1.214663e-05 ; 0.381350 3.210034e-01 6.911511e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 1223 - NE_Lyso_95 O_Lyso_155 1 1.256905e-03 3.170474e-06 ; 0.368952 1.245721e-01 1.516027e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 741 1224 - NE_Lyso_95 N_Lyso_156 1 1.654294e-03 2.021489e-06 ; 0.326971 3.384496e-01 9.703020e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 741 1225 - NE_Lyso_95 CA_Lyso_156 1 1.751256e-03 2.255562e-06 ; 0.329851 3.399259e-01 9.985609e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 741 1226 - NE_Lyso_95 C_Lyso_156 1 1.879411e-03 9.137724e-06 ; 0.411594 9.663748e-02 8.806395e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 741 1227 - CZ_Lyso_95 CB_Lyso_121 1 0.000000e+00 1.281121e-05 ; 0.391110 -1.281121e-05 1.557500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 933 - CZ_Lyso_95 CG_Lyso_121 1 0.000000e+00 2.056273e-05 ; 0.406840 -2.056273e-05 2.994750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 934 - CZ_Lyso_95 CD1_Lyso_121 1 0.000000e+00 8.091427e-06 ; 0.376417 -8.091427e-06 1.213750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 742 935 - CZ_Lyso_95 CD2_Lyso_121 1 0.000000e+00 5.096388e-06 ; 0.362192 -5.096388e-06 8.011925e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 742 936 - CZ_Lyso_95 CG_Lyso_124 1 0.000000e+00 9.488720e-06 ; 0.381447 -9.488720e-06 4.995500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 960 - CZ_Lyso_95 CD_Lyso_124 1 0.000000e+00 9.520551e-06 ; 0.381553 -9.520551e-06 4.832250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 961 - CZ_Lyso_95 CE_Lyso_124 1 0.000000e+00 1.013614e-05 ; 0.383551 -1.013614e-05 2.541500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 962 - CZ_Lyso_95 CA_Lyso_126 1 8.691941e-03 1.180466e-04 ; 0.488453 1.600000e-01 3.019226e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 978 - CZ_Lyso_95 CB_Lyso_126 1 6.506719e-03 3.345094e-05 ; 0.415439 3.164140e-01 6.321441e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 979 - CZ_Lyso_95 CG_Lyso_126 1 2.357377e-03 4.121474e-06 ; 0.347086 3.370898e-01 9.449817e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 980 - CZ_Lyso_95 CD1_Lyso_126 1 2.209071e-03 3.647267e-06 ; 0.343790 3.344966e-01 8.985121e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 981 - CZ_Lyso_95 CD2_Lyso_126 1 1.519628e-03 1.698999e-06 ; 0.322163 3.397986e-01 9.960910e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 982 - CZ_Lyso_95 NE1_Lyso_126 1 1.511604e-03 1.688206e-06 ; 0.322105 3.383690e-01 9.687828e-01 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 742 983 - CZ_Lyso_95 CE2_Lyso_126 1 1.148702e-03 9.707253e-07 ; 0.307479 3.398275e-01 9.966511e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 984 - CZ_Lyso_95 CE3_Lyso_126 1 2.216505e-03 3.624065e-06 ; 0.343232 3.389076e-01 9.789817e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 985 - CZ_Lyso_95 CZ2_Lyso_126 1 1.373289e-03 1.387260e-06 ; 0.316762 3.398645e-01 9.973689e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 986 - CZ_Lyso_95 CZ3_Lyso_126 1 2.167408e-03 3.509875e-06 ; 0.342682 3.346030e-01 9.003729e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 987 - CZ_Lyso_95 CH2_Lyso_126 1 1.882238e-03 2.626019e-06 ; 0.334275 3.372804e-01 9.484904e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 988 - CZ_Lyso_95 C_Lyso_152 1 0.000000e+00 4.109717e-06 ; 0.355755 -4.109717e-06 2.877000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 1200 - CZ_Lyso_95 O_Lyso_152 1 1.941489e-03 6.550021e-06 ; 0.387274 1.438689e-01 2.206321e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 742 1201 - CZ_Lyso_95 CA_Lyso_153 1 1.402114e-02 1.549666e-04 ; 0.471964 3.171527e-01 6.412899e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 1203 - CZ_Lyso_95 CB_Lyso_153 1 0.000000e+00 5.955856e-06 ; 0.366926 -5.955856e-06 2.407550e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 742 1204 - CZ_Lyso_95 C_Lyso_153 1 6.444790e-03 3.139534e-05 ; 0.411727 3.307443e-01 8.352858e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 1205 - CZ_Lyso_95 O_Lyso_153 1 1.432130e-03 1.508918e-06 ; 0.318993 3.398126e-01 9.963629e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 742 1206 - CZ_Lyso_95 N_Lyso_154 1 0.000000e+00 1.750467e-06 ; 0.331332 -1.750467e-06 4.648925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 742 1207 - CZ_Lyso_95 CA_Lyso_154 1 1.548974e-02 1.793556e-04 ; 0.475640 3.344361e-01 8.974546e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 1208 - CZ_Lyso_95 C_Lyso_154 1 5.566896e-03 2.309954e-05 ; 0.400865 3.353998e-01 9.144322e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 1216 - CZ_Lyso_95 O_Lyso_154 1 2.239424e-03 3.770527e-06 ; 0.344914 3.325144e-01 8.645382e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 742 1217 - CZ_Lyso_95 N_Lyso_155 1 4.289955e-03 1.710496e-05 ; 0.398209 2.689821e-01 2.513345e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 742 1218 - CZ_Lyso_95 CA_Lyso_155 1 8.094444e-03 4.834861e-05 ; 0.425957 3.387897e-01 9.767391e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 1219 - CZ_Lyso_95 CB_Lyso_155 1 5.401625e-03 8.149159e-05 ; 0.497086 8.951092e-02 7.666800e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 742 1220 - CZ_Lyso_95 C_Lyso_155 1 2.243831e-03 3.704255e-06 ; 0.343784 3.397970e-01 9.960612e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 1223 - CZ_Lyso_95 O_Lyso_155 1 2.233352e-03 3.809757e-06 ; 0.345666 3.273082e-01 7.812996e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 742 1224 - CZ_Lyso_95 N_Lyso_156 1 1.278589e-03 1.202182e-06 ; 0.312997 3.399631e-01 9.992830e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 742 1225 - CZ_Lyso_95 CA_Lyso_156 1 1.276071e-03 1.197337e-06 ; 0.312889 3.399956e-01 9.999139e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 742 1226 - CZ_Lyso_95 C_Lyso_156 1 6.346925e-03 3.853760e-05 ; 0.427124 2.613257e-01 2.165678e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 742 1227 - CZ_Lyso_95 O_Lyso_156 1 0.000000e+00 1.120652e-06 ; 0.319244 -1.120652e-06 1.284925e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 742 1228 - NH1_Lyso_95 CD2_Lyso_121 1 0.000000e+00 4.076563e-06 ; 0.355515 -4.076563e-06 5.403000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 743 936 - NH1_Lyso_95 CG_Lyso_124 1 0.000000e+00 5.886179e-06 ; 0.366567 -5.886179e-06 2.526000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 960 - NH1_Lyso_95 CD_Lyso_124 1 0.000000e+00 5.842182e-06 ; 0.366337 -5.842182e-06 2.734000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 961 - NH1_Lyso_95 CE_Lyso_124 1 0.000000e+00 6.040297e-06 ; 0.367357 -6.040297e-06 1.914500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 962 - NH1_Lyso_95 CA_Lyso_126 1 7.232585e-03 7.256963e-05 ; 0.464419 1.802072e-01 4.472460e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 743 978 - NH1_Lyso_95 CB_Lyso_126 1 2.820637e-03 6.649511e-06 ; 0.364816 2.991194e-01 4.516092e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 979 - NH1_Lyso_95 CG_Lyso_126 1 1.061032e-03 9.039582e-07 ; 0.307895 3.113497e-01 5.728587e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 980 - NH1_Lyso_95 CD1_Lyso_126 1 9.004880e-04 6.418824e-07 ; 0.298880 3.158205e-01 6.248903e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 981 - NH1_Lyso_95 CD2_Lyso_126 1 1.179660e-03 1.057408e-06 ; 0.310514 3.290115e-01 8.076107e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 982 - NH1_Lyso_95 NE1_Lyso_126 1 9.185615e-04 6.354168e-07 ; 0.297389 3.319692e-01 8.554209e-01 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 743 983 - NH1_Lyso_95 CE2_Lyso_126 1 1.069226e-03 8.435017e-07 ; 0.303974 3.388387e-01 9.776708e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 984 - NH1_Lyso_95 CE3_Lyso_126 1 2.011217e-03 3.313174e-06 ; 0.343662 3.052204e-01 5.084940e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 985 - NH1_Lyso_95 CZ2_Lyso_126 1 1.339103e-03 1.333123e-06 ; 0.315992 3.362773e-01 9.301688e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 986 - NH1_Lyso_95 CZ3_Lyso_126 1 1.851415e-03 2.998674e-06 ; 0.342692 2.857712e-01 3.483665e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 987 - NH1_Lyso_95 CH2_Lyso_126 1 1.705084e-03 2.315181e-06 ; 0.332767 3.139399e-01 6.024507e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 988 - NH1_Lyso_95 O_Lyso_152 1 0.000000e+00 5.102285e-07 ; 0.298983 -5.102285e-07 8.860850e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 743 1201 - NH1_Lyso_95 CA_Lyso_153 1 7.419237e-03 6.935829e-05 ; 0.458976 1.984084e-01 6.371710e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 743 1203 - NH1_Lyso_95 C_Lyso_153 1 3.521533e-03 1.173592e-05 ; 0.386483 2.641718e-01 2.288912e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 1205 - NH1_Lyso_95 O_Lyso_153 1 7.144716e-04 4.260038e-07 ; 0.290116 2.995687e-01 4.555720e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 743 1206 - NH1_Lyso_95 CA_Lyso_154 1 6.521916e-03 3.500767e-05 ; 0.418438 3.037577e-01 4.942343e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 743 1208 - NH1_Lyso_95 CB_Lyso_154 1 0.000000e+00 7.204256e-06 ; 0.372791 -7.204256e-06 2.360000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 1209 - NH1_Lyso_95 NH1_Lyso_154 1 0.000000e+00 1.218088e-06 ; 0.321470 -1.218088e-06 1.009700e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 743 1214 - NH1_Lyso_95 NH2_Lyso_154 1 0.000000e+00 1.218088e-06 ; 0.321470 -1.218088e-06 1.009700e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 743 1215 - NH1_Lyso_95 C_Lyso_154 1 1.476473e-03 1.791874e-06 ; 0.326598 3.041469e-01 4.979886e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 1216 - NH1_Lyso_95 O_Lyso_154 1 3.550364e-04 1.036388e-07 ; 0.257558 3.040628e-01 4.971757e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 743 1217 - NH1_Lyso_95 N_Lyso_155 1 2.075823e-03 3.650515e-06 ; 0.347425 2.950981e-01 4.176405e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 743 1218 - NH1_Lyso_95 CA_Lyso_155 1 2.402177e-03 4.608581e-06 ; 0.352501 3.130278e-01 5.918600e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 743 1219 - NH1_Lyso_95 CB_Lyso_155 1 9.059437e-03 9.220375e-05 ; 0.465523 2.225327e-01 1.018559e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 743 1220 - NH1_Lyso_95 CG2_Lyso_155 1 0.000000e+00 4.024595e-06 ; 0.355135 -4.024595e-06 6.124000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 743 1222 - NH1_Lyso_95 C_Lyso_155 1 9.365027e-04 6.651462e-07 ; 0.298700 3.296408e-01 8.175531e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 1223 - NH1_Lyso_95 O_Lyso_155 1 8.066287e-04 5.118793e-07 ; 0.293145 3.177751e-01 6.490976e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 743 1224 - NH1_Lyso_95 N_Lyso_156 1 9.906676e-04 7.334174e-07 ; 0.300772 3.345375e-01 8.992257e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 743 1225 - NH1_Lyso_95 CA_Lyso_156 1 1.307343e-03 1.257382e-06 ; 0.314181 3.398224e-01 9.965525e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 743 1226 - NH1_Lyso_95 C_Lyso_156 1 3.797791e-03 1.676036e-05 ; 0.405003 2.151388e-01 8.821537e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 743 1227 - NH2_Lyso_95 CD2_Lyso_121 1 0.000000e+00 4.076563e-06 ; 0.355515 -4.076563e-06 5.403000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 744 936 - NH2_Lyso_95 CG_Lyso_124 1 0.000000e+00 5.886179e-06 ; 0.366567 -5.886179e-06 2.526000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 960 - NH2_Lyso_95 CD_Lyso_124 1 0.000000e+00 5.842182e-06 ; 0.366337 -5.842182e-06 2.734000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 961 - NH2_Lyso_95 CE_Lyso_124 1 0.000000e+00 6.040297e-06 ; 0.367357 -6.040297e-06 1.914500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 962 - NH2_Lyso_95 CA_Lyso_126 1 7.232585e-03 7.256963e-05 ; 0.464419 1.802072e-01 4.472460e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 744 978 - NH2_Lyso_95 CB_Lyso_126 1 2.820637e-03 6.649511e-06 ; 0.364816 2.991194e-01 4.516092e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 979 - NH2_Lyso_95 CG_Lyso_126 1 1.061032e-03 9.039582e-07 ; 0.307895 3.113497e-01 5.728587e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 980 - NH2_Lyso_95 CD1_Lyso_126 1 9.004880e-04 6.418824e-07 ; 0.298880 3.158205e-01 6.248903e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 981 - NH2_Lyso_95 CD2_Lyso_126 1 1.179660e-03 1.057408e-06 ; 0.310514 3.290115e-01 8.076107e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 982 - NH2_Lyso_95 NE1_Lyso_126 1 9.185615e-04 6.354168e-07 ; 0.297389 3.319692e-01 8.554209e-01 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 744 983 - NH2_Lyso_95 CE2_Lyso_126 1 1.069226e-03 8.435017e-07 ; 0.303974 3.388387e-01 9.776708e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 984 - NH2_Lyso_95 CE3_Lyso_126 1 2.011217e-03 3.313174e-06 ; 0.343662 3.052204e-01 5.084940e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 985 - NH2_Lyso_95 CZ2_Lyso_126 1 1.339103e-03 1.333123e-06 ; 0.315992 3.362773e-01 9.301688e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 986 - NH2_Lyso_95 CZ3_Lyso_126 1 1.851415e-03 2.998674e-06 ; 0.342692 2.857712e-01 3.483665e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 987 - NH2_Lyso_95 CH2_Lyso_126 1 1.705084e-03 2.315181e-06 ; 0.332767 3.139399e-01 6.024507e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 988 - NH2_Lyso_95 O_Lyso_152 1 0.000000e+00 5.102285e-07 ; 0.298983 -5.102285e-07 8.860850e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 744 1201 - NH2_Lyso_95 CA_Lyso_153 1 7.419237e-03 6.935829e-05 ; 0.458976 1.984084e-01 6.371710e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 744 1203 - NH2_Lyso_95 C_Lyso_153 1 3.521533e-03 1.173592e-05 ; 0.386483 2.641718e-01 2.288912e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 1205 - NH2_Lyso_95 O_Lyso_153 1 7.144716e-04 4.260038e-07 ; 0.290116 2.995687e-01 4.555720e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 744 1206 - NH2_Lyso_95 CA_Lyso_154 1 6.521916e-03 3.500767e-05 ; 0.418438 3.037577e-01 4.942343e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 744 1208 - NH2_Lyso_95 CB_Lyso_154 1 0.000000e+00 7.204256e-06 ; 0.372791 -7.204256e-06 2.360000e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 1209 - NH2_Lyso_95 NH1_Lyso_154 1 0.000000e+00 1.218088e-06 ; 0.321470 -1.218088e-06 1.009700e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 744 1214 - NH2_Lyso_95 NH2_Lyso_154 1 0.000000e+00 1.218088e-06 ; 0.321470 -1.218088e-06 1.009700e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 744 1215 - NH2_Lyso_95 C_Lyso_154 1 1.476473e-03 1.791874e-06 ; 0.326598 3.041469e-01 4.979886e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 1216 - NH2_Lyso_95 O_Lyso_154 1 3.550364e-04 1.036388e-07 ; 0.257558 3.040628e-01 4.971757e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 744 1217 - NH2_Lyso_95 N_Lyso_155 1 2.075823e-03 3.650515e-06 ; 0.347425 2.950981e-01 4.176405e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 744 1218 - NH2_Lyso_95 CA_Lyso_155 1 2.402177e-03 4.608581e-06 ; 0.352501 3.130278e-01 5.918600e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 744 1219 - NH2_Lyso_95 CB_Lyso_155 1 9.059437e-03 9.220375e-05 ; 0.465523 2.225327e-01 1.018559e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 744 1220 - NH2_Lyso_95 CG2_Lyso_155 1 0.000000e+00 4.024595e-06 ; 0.355135 -4.024595e-06 6.124000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 744 1222 - NH2_Lyso_95 C_Lyso_155 1 9.365027e-04 6.651462e-07 ; 0.298700 3.296408e-01 8.175531e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 1223 - NH2_Lyso_95 O_Lyso_155 1 8.066287e-04 5.118793e-07 ; 0.293145 3.177751e-01 6.490976e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 744 1224 - NH2_Lyso_95 N_Lyso_156 1 9.906676e-04 7.334174e-07 ; 0.300772 3.345375e-01 8.992257e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 744 1225 - NH2_Lyso_95 CA_Lyso_156 1 1.307343e-03 1.257382e-06 ; 0.314181 3.398224e-01 9.965525e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 744 1226 - NH2_Lyso_95 C_Lyso_156 1 3.797791e-03 1.676036e-05 ; 0.405003 2.151388e-01 8.821537e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 744 1227 - C_Lyso_95 CG_Lyso_96 1 0.000000e+00 2.595827e-05 ; 0.414817 -2.595827e-05 9.999981e-01 9.996103e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 745 750 - C_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.394819e-06 ; 0.373603 -7.394819e-06 1.393725e-03 4.121643e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 745 751 - C_Lyso_95 O_Lyso_96 1 0.000000e+00 3.743336e-06 ; 0.352997 -3.743336e-06 9.999953e-01 9.004893e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 745 757 - C_Lyso_95 N_Lyso_97 1 0.000000e+00 1.351061e-06 ; 0.324257 -1.351061e-06 1.000000e+00 9.475390e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 745 758 - C_Lyso_95 CA_Lyso_97 1 0.000000e+00 4.719555e-06 ; 0.359881 -4.719555e-06 1.000000e+00 7.683521e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 745 759 - C_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.038175e-05 ; 0.384317 -1.038175e-05 2.880385e-01 1.694432e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 760 - C_Lyso_95 C_Lyso_97 1 3.417853e-03 1.548537e-05 ; 0.406782 1.885928e-01 9.918672e-01 2.533865e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 745 761 - C_Lyso_95 N_Lyso_98 1 1.541374e-03 2.360342e-06 ; 0.339504 2.516408e-01 1.000000e+00 7.497005e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 745 763 - C_Lyso_95 CA_Lyso_98 1 3.819135e-03 1.518605e-05 ; 0.398028 2.401182e-01 9.999989e-01 9.379847e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 745 764 - C_Lyso_95 CB_Lyso_98 1 2.748805e-03 7.387517e-06 ; 0.372871 2.556993e-01 9.999717e-01 6.927897e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 765 - C_Lyso_95 C_Lyso_98 1 7.645220e-03 4.507318e-05 ; 0.425032 3.241916e-01 7.353565e-01 1.656800e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 745 766 - C_Lyso_95 N_Lyso_99 1 3.371238e-03 8.368283e-06 ; 0.367966 3.395333e-01 9.909667e-01 1.038275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 745 768 - C_Lyso_95 CA_Lyso_99 1 1.200609e-02 1.062754e-04 ; 0.454819 3.390863e-01 9.823892e-01 2.501500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 745 769 - C_Lyso_95 CB_Lyso_99 1 6.937773e-03 3.568168e-05 ; 0.415468 3.372368e-01 9.476870e-01 4.824775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 770 - C_Lyso_95 CD1_Lyso_121 1 0.000000e+00 5.507263e-06 ; 0.364540 -5.507263e-06 4.509350e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 935 - C_Lyso_95 CD2_Lyso_121 1 0.000000e+00 9.949215e-06 ; 0.382956 -9.949215e-06 9.025000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 936 - C_Lyso_95 CG2_Lyso_152 1 0.000000e+00 4.813132e-06 ; 0.360470 -4.813132e-06 1.190767e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 745 1199 - C_Lyso_95 O_Lyso_152 1 0.000000e+00 1.971716e-06 ; 0.334634 -1.971716e-06 1.425000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 745 1201 - C_Lyso_95 CA_Lyso_153 1 1.203486e-02 1.654935e-04 ; 0.489467 2.187969e-01 9.471896e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 745 1203 - O_Lyso_95 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 746 - O_Lyso_95 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999133e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 746 749 - O_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.203691e-01 6.147486e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 746 750 - O_Lyso_95 C_Lyso_96 1 0.000000e+00 5.516267e-07 ; 0.300933 -5.516267e-07 9.999935e-01 9.808693e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 746 756 - O_Lyso_95 O_Lyso_96 1 0.000000e+00 2.262603e-06 ; 0.338494 -2.262603e-06 9.999920e-01 8.700799e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 746 757 - O_Lyso_95 N_Lyso_97 1 0.000000e+00 3.317357e-06 ; 0.349462 -3.317357e-06 9.998274e-01 6.231551e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 746 758 - O_Lyso_95 CA_Lyso_97 1 0.000000e+00 5.926238e-06 ; 0.366774 -5.926238e-06 9.991462e-01 4.829626e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 746 759 - O_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.968351e-06 ; 0.334587 -1.968351e-06 2.266925e-04 1.771792e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 760 - O_Lyso_95 C_Lyso_97 1 1.907455e-03 4.468407e-06 ; 0.364432 2.035616e-01 9.164725e-01 1.749997e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 746 761 - O_Lyso_95 O_Lyso_97 1 2.211029e-03 1.465177e-05 ; 0.433394 8.341395e-02 3.379935e-01 6.675375e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 746 762 - O_Lyso_95 N_Lyso_98 1 5.427846e-04 3.022234e-07 ; 0.286825 2.437064e-01 9.996811e-01 8.744912e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 746 763 - O_Lyso_95 CA_Lyso_98 1 1.080492e-03 1.255304e-06 ; 0.324231 2.325061e-01 9.999917e-01 1.087621e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 746 764 - O_Lyso_95 CB_Lyso_98 1 7.967193e-04 6.720146e-07 ; 0.307382 2.361413e-01 9.999424e-01 1.013343e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 765 - O_Lyso_95 C_Lyso_98 1 1.833274e-03 2.472293e-06 ; 0.332388 3.398558e-01 9.972001e-01 1.251922e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 746 766 - O_Lyso_95 O_Lyso_98 1 6.315963e-03 4.119792e-05 ; 0.432254 2.420716e-01 5.314563e-01 4.799182e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 746 767 - O_Lyso_95 N_Lyso_99 1 4.319641e-04 1.372037e-07 ; 0.261208 3.399926e-01 9.998555e-01 4.944300e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 746 768 - O_Lyso_95 CA_Lyso_99 1 2.474011e-03 4.501019e-06 ; 0.349396 3.399636e-01 9.992919e-01 5.057350e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 746 769 - O_Lyso_95 CB_Lyso_99 1 1.334109e-03 1.309168e-06 ; 0.315235 3.398812e-01 9.976925e-01 9.990000e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 770 - O_Lyso_95 C_Lyso_99 1 0.000000e+00 1.736754e-06 ; 0.331114 -1.736754e-06 9.325000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 746 771 - O_Lyso_95 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 772 - O_Lyso_95 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 780 - O_Lyso_95 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 785 - O_Lyso_95 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 788 - O_Lyso_95 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 796 - O_Lyso_95 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 803 - O_Lyso_95 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 814 - O_Lyso_95 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 820 - O_Lyso_95 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 823 - O_Lyso_95 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 831 - O_Lyso_95 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 835 - O_Lyso_95 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 841 - O_Lyso_95 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 842 - O_Lyso_95 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 844 - O_Lyso_95 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 851 - O_Lyso_95 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 855 - O_Lyso_95 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 862 - O_Lyso_95 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 867 - O_Lyso_95 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 871 - O_Lyso_95 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 882 - O_Lyso_95 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 889 - O_Lyso_95 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 894 - O_Lyso_95 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 897 - O_Lyso_95 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 903 - O_Lyso_95 CD2_Lyso_118 1 0.000000e+00 2.593170e-06 ; 0.342362 -2.593170e-06 1.120250e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 909 - O_Lyso_95 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 911 - O_Lyso_95 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 922 - O_Lyso_95 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 930 - O_Lyso_95 CD1_Lyso_121 1 0.000000e+00 1.672137e-06 ; 0.330070 -1.672137e-06 6.422175e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 935 - O_Lyso_95 CD2_Lyso_121 1 0.000000e+00 2.391123e-06 ; 0.340056 -2.391123e-06 2.723000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 936 - O_Lyso_95 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 938 - O_Lyso_95 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 944 - O_Lyso_95 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 947 - O_Lyso_95 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 953 - O_Lyso_95 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 956 - O_Lyso_95 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 965 - O_Lyso_95 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 976 - O_Lyso_95 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 990 - O_Lyso_95 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 995 - O_Lyso_95 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 996 - O_Lyso_95 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 998 - O_Lyso_95 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1004 - O_Lyso_95 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1005 - O_Lyso_95 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1007 - O_Lyso_95 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1012 - O_Lyso_95 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1017 - O_Lyso_95 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1024 - O_Lyso_95 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1029 - O_Lyso_95 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1032 - O_Lyso_95 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1040 - O_Lyso_95 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1045 - O_Lyso_95 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1054 - O_Lyso_95 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1060 - O_Lyso_95 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1071 - O_Lyso_95 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1085 - O_Lyso_95 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1097 - O_Lyso_95 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1102 - O_Lyso_95 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1105 - O_Lyso_95 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1111 - O_Lyso_95 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1114 - O_Lyso_95 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1121 - O_Lyso_95 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1128 - O_Lyso_95 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1133 - O_Lyso_95 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1136 - O_Lyso_95 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1147 - O_Lyso_95 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1152 - O_Lyso_95 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1161 - O_Lyso_95 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1172 - O_Lyso_95 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1179 - O_Lyso_95 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1187 - O_Lyso_95 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1194 - O_Lyso_95 CG2_Lyso_152 1 0.000000e+00 2.373797e-06 ; 0.339850 -2.373797e-06 2.938500e-05 1.517250e-05 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 1199 - O_Lyso_95 O_Lyso_152 1 0.000000e+00 3.904281e-06 ; 0.354238 -3.904281e-06 1.833175e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 746 1201 - O_Lyso_95 N_Lyso_153 1 0.000000e+00 1.201319e-06 ; 0.321098 -1.201319e-06 6.500000e-08 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 746 1202 - O_Lyso_95 CA_Lyso_153 1 4.514967e-03 3.529901e-05 ; 0.445504 1.443732e-01 2.228064e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 746 1203 - O_Lyso_95 CB_Lyso_153 1 1.408985e-03 6.274958e-06 ; 0.405618 7.909372e-02 6.260957e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 746 1204 - O_Lyso_95 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1206 - O_Lyso_95 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1217 - O_Lyso_95 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1224 - O_Lyso_95 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1228 - O_Lyso_95 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1235 - O_Lyso_95 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1249 - O_Lyso_95 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1254 - O_Lyso_95 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1255 - O_Lyso_95 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1257 - O_Lyso_95 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1262 - O_Lyso_95 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 746 1274 - O_Lyso_95 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1283 - O_Lyso_95 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 746 1284 - N_Lyso_96 CD_Lyso_96 1 0.000000e+00 2.560913e-05 ; 0.414349 -2.560913e-05 9.994010e-01 9.422290e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 747 751 - N_Lyso_96 NE_Lyso_96 1 0.000000e+00 9.240877e-07 ; 0.314154 -9.240877e-07 2.066425e-04 6.239273e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 747 752 - N_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.391224e-06 ; 0.357725 -4.391224e-06 9.999920e-01 9.999842e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 747 759 - N_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.387829e-06 ; 0.357702 -4.387829e-06 2.751337e-01 1.735197e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 747 760 - N_Lyso_96 C_Lyso_97 1 2.395044e-03 1.203947e-05 ; 0.413887 1.191132e-01 3.829259e-01 3.777473e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 747 761 - N_Lyso_96 N_Lyso_98 1 3.104813e-03 9.970602e-06 ; 0.384103 2.417071e-01 7.503656e-01 6.824185e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 747 763 - N_Lyso_96 CA_Lyso_98 1 1.124237e-02 1.151084e-04 ; 0.465988 2.745041e-01 7.515683e-01 3.612232e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 747 764 - N_Lyso_96 CB_Lyso_98 1 3.990162e-03 2.831220e-05 ; 0.438360 1.405877e-01 2.880550e-02 1.871582e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 747 765 - N_Lyso_96 N_Lyso_99 1 2.346219e-03 9.272675e-06 ; 0.397624 1.484131e-01 2.410151e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 747 768 - N_Lyso_96 CA_Lyso_99 1 1.083692e-02 1.243441e-04 ; 0.474919 2.361165e-01 1.326482e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 747 769 - N_Lyso_96 CB_Lyso_99 1 7.080094e-03 4.354968e-05 ; 0.428047 2.877618e-01 3.621153e-01 2.950000e-06 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 747 770 - CA_Lyso_96 NE_Lyso_96 1 0.000000e+00 9.457898e-05 ; 0.462008 -9.457898e-05 9.998836e-01 9.995471e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 752 - CA_Lyso_96 CZ_Lyso_96 1 0.000000e+00 9.186575e-05 ; 0.460889 -9.186575e-05 3.454695e-02 5.314487e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 748 753 - CA_Lyso_96 NH1_Lyso_96 1 0.000000e+00 7.233766e-05 ; 0.451801 -7.233766e-05 8.433172e-03 8.547838e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 754 - CA_Lyso_96 NH2_Lyso_96 1 0.000000e+00 7.233766e-05 ; 0.451801 -7.233766e-05 8.433172e-03 8.547838e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 755 - CA_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.156916e-05 ; 0.431417 -4.156916e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 748 760 - CA_Lyso_96 C_Lyso_97 1 0.000000e+00 8.908569e-06 ; 0.379447 -8.908569e-06 1.000000e+00 9.999975e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 748 761 - CA_Lyso_96 O_Lyso_97 1 0.000000e+00 4.634228e-05 ; 0.435343 -4.634228e-05 1.325033e-01 6.899759e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 748 762 - CA_Lyso_96 N_Lyso_98 1 0.000000e+00 4.790313e-06 ; 0.360327 -4.790313e-06 1.000000e+00 4.471020e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 763 - CA_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.373812e-05 ; 0.411738 -2.373812e-05 9.999994e-01 4.348502e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 748 764 - CA_Lyso_96 CB_Lyso_98 1 7.202856e-03 1.310111e-04 ; 0.512823 9.900141e-02 7.679602e-01 1.120133e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 748 765 - CA_Lyso_96 C_Lyso_98 1 9.788381e-03 1.228717e-04 ; 0.482085 1.949439e-01 9.197162e-01 2.076577e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 748 766 - CA_Lyso_96 N_Lyso_99 1 4.584700e-03 1.849445e-05 ; 0.398984 2.841322e-01 9.999892e-01 3.985592e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 768 - CA_Lyso_96 CA_Lyso_99 1 7.401311e-03 6.009330e-05 ; 0.448318 2.278932e-01 1.000000e+00 1.189699e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 748 769 - CA_Lyso_96 CB_Lyso_99 1 3.224790e-03 1.096523e-05 ; 0.387781 2.370964e-01 9.999995e-01 9.947535e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 748 770 - CA_Lyso_96 C_Lyso_99 1 1.728792e-02 2.476299e-04 ; 0.492807 3.017326e-01 4.751499e-01 5.295150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 748 771 - CA_Lyso_96 N_Lyso_100 1 1.234989e-02 1.139491e-04 ; 0.457975 3.346226e-01 9.007165e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 748 773 - CA_Lyso_96 CA_Lyso_100 1 3.789643e-02 1.070018e-03 ; 0.551822 3.355407e-01 9.169411e-01 3.884500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 748 774 - CA_Lyso_96 CB_Lyso_100 1 2.839144e-02 5.934626e-04 ; 0.524849 3.395640e-01 9.915569e-01 7.230350e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 748 775 - CA_Lyso_96 CG1_Lyso_100 1 1.577646e-02 1.832408e-04 ; 0.475885 3.395757e-01 9.917842e-01 7.494725e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 748 776 - CA_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.396054e-05 ; 0.412058 -2.396054e-05 1.264047e-03 1.249500e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 748 777 - CA_Lyso_96 CD_Lyso_100 1 9.864457e-03 8.163530e-05 ; 0.449746 2.979946e-01 5.637249e-01 1.715917e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 748 778 - CB_Lyso_96 CZ_Lyso_96 1 0.000000e+00 2.303249e-05 ; 0.410704 -2.303249e-05 9.998642e-01 9.994683e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 749 753 - CB_Lyso_96 NH1_Lyso_96 1 0.000000e+00 2.586725e-06 ; 0.342291 -2.586725e-06 5.160875e-02 5.041881e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 749 754 - CB_Lyso_96 NH2_Lyso_96 1 0.000000e+00 2.586725e-06 ; 0.342291 -2.586725e-06 5.160875e-02 5.041881e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 749 755 - CB_Lyso_96 CA_Lyso_97 1 0.000000e+00 2.739931e-05 ; 0.416689 -2.739931e-05 9.999981e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 749 759 - CB_Lyso_96 CB_Lyso_97 1 0.000000e+00 1.858120e-05 ; 0.403419 -1.858120e-05 8.431335e-01 3.582523e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 749 760 - CB_Lyso_96 C_Lyso_97 1 0.000000e+00 8.042681e-05 ; 0.455810 -8.042681e-05 4.335379e-02 5.541136e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 749 761 - CB_Lyso_96 CA_Lyso_99 1 9.422045e-03 2.225149e-04 ; 0.535635 9.974045e-02 1.047025e-01 1.505382e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 749 769 - CB_Lyso_96 CB_Lyso_99 1 8.785367e-03 1.052193e-04 ; 0.478324 1.833854e-01 4.467159e-01 1.262810e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 749 770 - CB_Lyso_96 CA_Lyso_100 1 0.000000e+00 6.166856e-05 ; 0.445833 -6.166856e-05 2.717500e-06 2.446425e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 749 774 - CB_Lyso_96 CB_Lyso_100 1 2.124764e-02 4.962155e-04 ; 0.534638 2.274528e-01 1.120821e-01 7.505175e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 749 775 - CB_Lyso_96 CG1_Lyso_100 1 1.558097e-02 1.952946e-04 ; 0.481966 3.107696e-01 7.030216e-01 1.669215e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 749 776 - CB_Lyso_96 CG2_Lyso_100 1 0.000000e+00 1.790196e-05 ; 0.402169 -1.790196e-05 3.451000e-05 1.248935e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 749 777 - CB_Lyso_96 CD_Lyso_100 1 7.453806e-03 4.576714e-05 ; 0.427920 3.034886e-01 5.264328e-01 1.440042e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 749 778 - CG_Lyso_96 NH1_Lyso_96 1 0.000000e+00 3.598203e-05 ; 0.426259 -3.598203e-05 9.999773e-01 9.985170e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 750 754 - CG_Lyso_96 NH2_Lyso_96 1 0.000000e+00 3.598203e-05 ; 0.426259 -3.598203e-05 9.999773e-01 9.985170e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 750 755 - CG_Lyso_96 O_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.972026e-01 9.679522e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 750 757 - CG_Lyso_96 N_Lyso_97 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.997483e-01 9.884596e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 750 758 - CG_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.934868e-04 ; 0.520288 -3.934868e-04 5.606648e-01 8.083965e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 750 759 - CG_Lyso_96 CB_Lyso_97 1 0.000000e+00 1.556710e-05 ; 0.397512 -1.556710e-05 6.725250e-05 1.181172e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 750 760 - CG_Lyso_96 CA_Lyso_99 1 0.000000e+00 3.474259e-05 ; 0.425016 -3.474259e-05 3.283825e-04 1.047041e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 750 769 - CG_Lyso_96 CB_Lyso_99 1 5.127096e-03 6.659116e-05 ; 0.484832 9.868843e-02 8.456823e-02 1.241027e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 750 770 - CG_Lyso_96 CA_Lyso_100 1 0.000000e+00 5.117855e-05 ; 0.438959 -5.117855e-05 2.404000e-05 1.649625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 750 774 - CG_Lyso_96 CB_Lyso_100 1 0.000000e+00 3.241122e-05 ; 0.422563 -3.241122e-05 1.604607e-03 1.816777e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 750 775 - CG_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.016227e-04 ; 0.464782 -1.016227e-04 6.686790e-03 3.134430e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 750 776 - CG_Lyso_96 CD_Lyso_100 1 5.181382e-03 4.486676e-05 ; 0.453155 1.495913e-01 5.384788e-02 2.936747e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 750 778 - CD_Lyso_96 C_Lyso_96 1 0.000000e+00 5.977175e-05 ; 0.444674 -5.977175e-05 9.978013e-01 9.939999e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 751 756 - CD_Lyso_96 O_Lyso_96 1 0.000000e+00 2.517317e-06 ; 0.341516 -2.517317e-06 1.273622e-03 2.845231e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 751 757 - CD_Lyso_96 N_Lyso_97 1 0.000000e+00 4.881666e-06 ; 0.360895 -4.881666e-06 1.649115e-03 3.363777e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 751 758 - CD_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.139647e-05 ; 0.421444 -3.139647e-05 9.621625e-04 2.875005e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 751 759 - CD_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.053427e-05 ; 0.384784 -1.053427e-05 8.752000e-04 5.301310e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 751 776 - CD_Lyso_96 CD_Lyso_100 1 0.000000e+00 9.567831e-05 ; 0.462453 -9.567831e-05 1.034271e-02 5.569900e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 751 778 - NH1_Lyso_96 C_Lyso_96 1 0.000000e+00 2.784822e-06 ; 0.344403 -2.784822e-06 1.467250e-05 3.954710e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 754 756 - NH1_Lyso_96 CD_Lyso_100 1 0.000000e+00 5.666840e-06 ; 0.365408 -5.666840e-06 4.420000e-06 5.083802e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 754 778 - NH2_Lyso_96 C_Lyso_96 1 0.000000e+00 2.784822e-06 ; 0.344403 -2.784822e-06 1.467250e-05 3.954710e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 755 756 - NH2_Lyso_96 CD_Lyso_100 1 0.000000e+00 5.666840e-06 ; 0.365408 -5.666840e-06 4.420000e-06 5.083802e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 755 778 - C_Lyso_96 O_Lyso_97 1 0.000000e+00 4.955483e-06 ; 0.361346 -4.955483e-06 1.000000e+00 8.724778e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 756 762 - C_Lyso_96 N_Lyso_98 1 0.000000e+00 1.335929e-06 ; 0.323953 -1.335929e-06 1.000000e+00 9.246350e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 756 763 - C_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.276205e-06 ; 0.356934 -4.276205e-06 9.999973e-01 7.614294e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 756 764 - C_Lyso_96 CB_Lyso_98 1 0.000000e+00 9.868545e-06 ; 0.382696 -9.868545e-06 4.650713e-01 1.689278e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 756 765 - C_Lyso_96 C_Lyso_98 1 3.071049e-03 1.312821e-05 ; 0.402859 1.796007e-01 9.982925e-01 3.037570e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 756 766 - C_Lyso_96 N_Lyso_99 1 1.545606e-03 2.219853e-06 ; 0.335896 2.690378e-01 9.999963e-01 5.345257e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 756 768 - C_Lyso_96 CA_Lyso_99 1 4.023126e-03 1.609324e-05 ; 0.398425 2.514339e-01 9.999960e-01 7.527205e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 756 769 - C_Lyso_96 CB_Lyso_99 1 3.016272e-03 8.999766e-06 ; 0.379426 2.527259e-01 9.998779e-01 7.339585e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 756 770 - C_Lyso_96 C_Lyso_99 1 7.823854e-03 4.645506e-05 ; 0.425535 3.294188e-01 8.140324e-01 2.912400e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 756 771 - C_Lyso_96 N_Lyso_100 1 3.175261e-03 7.413749e-06 ; 0.364231 3.399860e-01 9.997286e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 756 773 - C_Lyso_96 CA_Lyso_100 1 1.086116e-02 8.674471e-05 ; 0.447090 3.399768e-01 9.995499e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 756 774 - C_Lyso_96 CB_Lyso_100 1 6.413334e-03 3.024327e-05 ; 0.409503 3.400000e-01 1.000000e+00 3.998475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 756 775 - C_Lyso_96 CG1_Lyso_100 1 4.368787e-03 1.404196e-05 ; 0.384159 3.398085e-01 9.962830e-01 4.636000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 756 776 - C_Lyso_96 CD_Lyso_100 1 2.731388e-03 5.995307e-06 ; 0.360499 3.110968e-01 5.700482e-01 5.155525e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 756 778 - O_Lyso_96 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 757 - O_Lyso_96 CB_Lyso_97 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999947e-01 9.989447e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 757 760 - O_Lyso_96 C_Lyso_97 1 0.000000e+00 4.403854e-07 ; 0.295338 -4.403854e-07 1.000000e+00 9.855615e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 757 761 - O_Lyso_96 O_Lyso_97 1 0.000000e+00 2.541175e-06 ; 0.341785 -2.541175e-06 1.000000e+00 8.749862e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 757 762 - O_Lyso_96 N_Lyso_98 1 0.000000e+00 2.378109e-06 ; 0.339901 -2.378109e-06 9.999950e-01 6.128271e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 757 763 - O_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.430654e-06 ; 0.357991 -4.430654e-06 9.999644e-01 4.785389e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 757 764 - O_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.380744e-06 ; 0.324845 -1.380744e-06 2.634822e-03 1.716499e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 757 765 - O_Lyso_96 C_Lyso_98 1 1.450719e-03 2.726423e-06 ; 0.351292 1.929804e-01 9.903572e-01 2.323100e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 757 766 - O_Lyso_96 O_Lyso_98 1 2.610984e-03 1.634992e-05 ; 0.429324 1.042396e-01 6.003302e-01 7.908329e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 757 767 - O_Lyso_96 N_Lyso_99 1 4.002218e-04 1.644950e-07 ; 0.272673 2.434382e-01 1.000000e+00 8.793443e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 757 768 - O_Lyso_96 CA_Lyso_99 1 9.014935e-04 8.810614e-07 ; 0.315022 2.305999e-01 1.000000e+00 1.128701e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 757 769 - O_Lyso_96 CB_Lyso_99 1 7.948940e-04 6.419502e-07 ; 0.305163 2.460691e-01 9.999993e-01 8.354887e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 757 770 - O_Lyso_96 C_Lyso_99 1 1.614879e-03 1.917539e-06 ; 0.325412 3.399977e-01 9.999548e-01 5.050425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 757 771 - O_Lyso_96 O_Lyso_99 1 7.335978e-03 4.687271e-05 ; 0.430768 2.870357e-01 7.453867e-01 2.807750e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 757 772 - O_Lyso_96 N_Lyso_100 1 3.672937e-04 9.919462e-08 ; 0.254241 3.399999e-01 9.999978e-01 9.500000e-08 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 757 773 - O_Lyso_96 CA_Lyso_100 1 2.185314e-03 3.511470e-06 ; 0.342239 3.400000e-01 1.000000e+00 5.650325e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 757 774 - O_Lyso_96 CB_Lyso_100 1 1.370709e-03 1.381503e-06 ; 0.316641 3.399998e-01 9.999963e-01 3.734900e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 757 775 - O_Lyso_96 CG1_Lyso_100 1 9.585118e-04 6.757620e-07 ; 0.298332 3.398921e-01 9.979049e-01 7.902225e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 757 776 - O_Lyso_96 CG2_Lyso_100 1 1.211425e-03 2.117059e-06 ; 0.347061 1.733008e-01 3.910401e-02 1.007275e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 757 777 - O_Lyso_96 CD_Lyso_100 1 1.223024e-03 1.162147e-06 ; 0.313548 3.217723e-01 7.883766e-01 1.511330e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 757 778 - O_Lyso_96 C_Lyso_100 1 0.000000e+00 1.123393e-06 ; 0.319309 -1.123393e-06 1.257075e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 757 779 - O_Lyso_96 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 780 - O_Lyso_96 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 785 - O_Lyso_96 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 788 - O_Lyso_96 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 796 - O_Lyso_96 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 803 - O_Lyso_96 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 814 - O_Lyso_96 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 820 - O_Lyso_96 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 823 - O_Lyso_96 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 831 - O_Lyso_96 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 835 - O_Lyso_96 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 841 - O_Lyso_96 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 842 - O_Lyso_96 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 844 - O_Lyso_96 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 851 - O_Lyso_96 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 855 - O_Lyso_96 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 862 - O_Lyso_96 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 867 - O_Lyso_96 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 871 - O_Lyso_96 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 882 - O_Lyso_96 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 889 - O_Lyso_96 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 894 - O_Lyso_96 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 897 - O_Lyso_96 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 903 - O_Lyso_96 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 911 - O_Lyso_96 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 922 - O_Lyso_96 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 930 - O_Lyso_96 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 938 - O_Lyso_96 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 944 - O_Lyso_96 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 947 - O_Lyso_96 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 953 - O_Lyso_96 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 956 - O_Lyso_96 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 965 - O_Lyso_96 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 976 - O_Lyso_96 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 990 - O_Lyso_96 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 995 - O_Lyso_96 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 996 - O_Lyso_96 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 998 - O_Lyso_96 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1004 - O_Lyso_96 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1005 - O_Lyso_96 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1007 - O_Lyso_96 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1012 - O_Lyso_96 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1017 - O_Lyso_96 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1024 - O_Lyso_96 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1029 - O_Lyso_96 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1032 - O_Lyso_96 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1040 - O_Lyso_96 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1045 - O_Lyso_96 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1054 - O_Lyso_96 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1060 - O_Lyso_96 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1071 - O_Lyso_96 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1085 - O_Lyso_96 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1097 - O_Lyso_96 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1102 - O_Lyso_96 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1105 - O_Lyso_96 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1111 - O_Lyso_96 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1114 - O_Lyso_96 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1121 - O_Lyso_96 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1128 - O_Lyso_96 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1133 - O_Lyso_96 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1136 - O_Lyso_96 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1147 - O_Lyso_96 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1152 - O_Lyso_96 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1161 - O_Lyso_96 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1172 - O_Lyso_96 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1179 - O_Lyso_96 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1187 - O_Lyso_96 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1194 - O_Lyso_96 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1201 - O_Lyso_96 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1206 - O_Lyso_96 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1217 - O_Lyso_96 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1224 - O_Lyso_96 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1228 - O_Lyso_96 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1235 - O_Lyso_96 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1249 - O_Lyso_96 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1254 - O_Lyso_96 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1255 - O_Lyso_96 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1257 - O_Lyso_96 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1262 - O_Lyso_96 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 757 1274 - O_Lyso_96 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1283 - O_Lyso_96 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 757 1284 - N_Lyso_97 CA_Lyso_98 1 0.000000e+00 4.614654e-06 ; 0.359207 -4.614654e-06 9.999991e-01 9.999566e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 758 764 - N_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.568876e-06 ; 0.358909 -4.568876e-06 3.205982e-01 1.871179e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 758 765 - N_Lyso_97 C_Lyso_98 1 2.406686e-03 1.218025e-05 ; 0.414355 1.188838e-01 3.565369e-01 3.532874e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 758 766 - N_Lyso_97 N_Lyso_99 1 3.293947e-03 1.071428e-05 ; 0.384923 2.531688e-01 7.412001e-01 5.394105e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 758 768 - N_Lyso_97 CA_Lyso_99 1 1.176530e-02 1.243399e-04 ; 0.468455 2.783144e-01 6.716017e-01 2.997373e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 758 769 - N_Lyso_97 CB_Lyso_99 1 2.452859e-03 1.752985e-05 ; 0.438885 8.580386e-02 7.133587e-03 1.322877e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 758 770 - N_Lyso_97 N_Lyso_100 1 2.225020e-03 8.894758e-06 ; 0.398382 1.391470e-01 2.012760e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 758 773 - N_Lyso_97 CA_Lyso_100 1 1.206423e-02 1.377454e-04 ; 0.474529 2.641570e-01 2.288252e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 758 774 - N_Lyso_97 CB_Lyso_100 1 9.373648e-03 6.481292e-05 ; 0.436474 3.389189e-01 9.791961e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 758 775 - N_Lyso_97 CG1_Lyso_100 1 7.468781e-03 4.353526e-05 ; 0.424227 3.203305e-01 6.821669e-01 9.595350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 758 776 - N_Lyso_97 CD_Lyso_100 1 3.692522e-03 1.139565e-05 ; 0.381566 2.991212e-01 4.876925e-01 1.452315e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 758 778 - CA_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.055685e-05 ; 0.430532 -4.055685e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 759 765 - CA_Lyso_97 C_Lyso_98 1 0.000000e+00 9.345709e-06 ; 0.380964 -9.345709e-06 1.000000e+00 9.999928e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 766 - CA_Lyso_97 O_Lyso_98 1 0.000000e+00 5.287634e-05 ; 0.440154 -5.287634e-05 9.022938e-02 6.539954e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 759 767 - CA_Lyso_97 N_Lyso_99 1 0.000000e+00 5.113237e-06 ; 0.362291 -5.113237e-06 9.999984e-01 4.699126e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 759 768 - CA_Lyso_97 CA_Lyso_99 1 0.000000e+00 2.744223e-05 ; 0.416743 -2.744223e-05 9.999967e-01 4.538334e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 759 769 - CA_Lyso_97 CB_Lyso_99 1 5.867981e-03 1.124173e-04 ; 0.517278 7.657453e-02 5.714777e-01 1.289216e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 759 770 - CA_Lyso_97 C_Lyso_99 1 9.202814e-03 1.165846e-04 ; 0.482822 1.816102e-01 9.087956e-01 2.659282e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 771 - CA_Lyso_97 N_Lyso_100 1 4.629640e-03 1.892633e-05 ; 0.399871 2.831183e-01 9.999955e-01 4.064977e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 759 773 - CA_Lyso_97 CA_Lyso_100 1 6.854986e-03 5.261553e-05 ; 0.444138 2.232746e-01 9.999920e-01 1.301481e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 759 774 - CA_Lyso_97 CB_Lyso_100 1 2.767270e-03 9.123586e-06 ; 0.385791 2.098348e-01 9.999978e-01 1.690205e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 759 775 - CA_Lyso_97 CG1_Lyso_100 1 4.252782e-03 2.193391e-05 ; 0.415662 2.061437e-01 9.983049e-01 1.812904e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 759 776 - CA_Lyso_97 CG2_Lyso_100 1 8.422685e-03 7.118796e-05 ; 0.451328 2.491349e-01 9.671855e-01 7.613072e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 759 777 - CA_Lyso_97 CD_Lyso_100 1 2.368920e-03 7.115870e-06 ; 0.379851 1.971573e-01 5.921761e-01 1.280718e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 759 778 - CA_Lyso_97 C_Lyso_100 1 1.770080e-02 2.467809e-04 ; 0.490591 3.174055e-01 6.444500e-01 9.919925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 779 - CA_Lyso_97 N_Lyso_101 1 1.179192e-02 1.028216e-04 ; 0.453680 3.380840e-01 9.634273e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 759 781 - CA_Lyso_97 CA_Lyso_101 1 3.640856e-02 9.794316e-04 ; 0.547388 3.383553e-01 9.685247e-01 4.517525e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 759 782 - CA_Lyso_97 CB_Lyso_101 1 2.430703e-02 4.473248e-04 ; 0.513825 3.302028e-01 9.200003e-01 1.496987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 759 783 - CA_Lyso_97 CB_Lyso_152 1 0.000000e+00 7.108382e-05 ; 0.451143 -7.108382e-05 7.701325e-04 2.501875e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 759 1197 - CA_Lyso_97 CG2_Lyso_152 1 1.322599e-02 2.510925e-04 ; 0.516497 1.741657e-01 3.976727e-02 2.501950e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 759 1199 - CA_Lyso_97 CE3_Lyso_158 1 0.000000e+00 2.100185e-05 ; 0.407557 -2.100185e-05 2.397500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 1244 - CA_Lyso_97 CZ2_Lyso_158 1 1.290127e-02 1.648344e-04 ; 0.483507 2.524394e-01 1.822000e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 1245 - CA_Lyso_97 CZ3_Lyso_158 1 1.270161e-02 1.561982e-04 ; 0.480437 2.582151e-01 2.038564e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 1246 - CA_Lyso_97 CH2_Lyso_158 1 1.295081e-02 1.261610e-04 ; 0.462138 3.323599e-01 8.619444e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 759 1247 - CB_Lyso_97 CA_Lyso_98 1 0.000000e+00 2.552384e-05 ; 0.414234 -2.552384e-05 9.999960e-01 9.999969e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 760 764 - CB_Lyso_97 CB_Lyso_98 1 0.000000e+00 1.411969e-05 ; 0.394293 -1.411969e-05 5.483257e-01 2.746207e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 760 765 - CB_Lyso_97 C_Lyso_98 1 0.000000e+00 4.788052e-06 ; 0.360313 -4.788052e-06 1.178060e-03 5.051542e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 766 - CB_Lyso_97 CA_Lyso_100 1 0.000000e+00 6.424632e-05 ; 0.447357 -6.424632e-05 3.299929e-02 1.428738e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 760 774 - CB_Lyso_97 CB_Lyso_100 1 1.128847e-02 1.569037e-04 ; 0.490343 2.030379e-01 9.001039e-01 1.736332e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 760 775 - CB_Lyso_97 CG1_Lyso_100 1 3.774614e-03 4.702747e-05 ; 0.481482 7.574144e-02 7.885336e-02 1.807932e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 760 776 - CB_Lyso_97 CG2_Lyso_100 1 0.000000e+00 1.291933e-04 ; 0.474173 -1.291933e-04 1.101338e-02 7.461755e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 760 777 - CB_Lyso_97 CD_Lyso_100 1 4.999068e-03 4.077258e-05 ; 0.448656 1.532321e-01 2.566794e-01 1.304194e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 760 778 - CB_Lyso_97 CB_Lyso_101 1 0.000000e+00 1.595885e-05 ; 0.398337 -1.595885e-05 1.212850e-04 1.549660e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 760 783 - CB_Lyso_97 CB_Lyso_152 1 0.000000e+00 2.500953e-05 ; 0.413532 -2.500953e-05 9.437975e-04 2.501400e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 760 1197 - CB_Lyso_97 CG2_Lyso_152 1 7.875094e-03 7.995042e-05 ; 0.465330 1.939236e-01 5.839585e-02 2.501000e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 760 1199 - CB_Lyso_97 CD2_Lyso_158 1 0.000000e+00 5.420829e-06 ; 0.364059 -5.420829e-06 5.088925e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1241 - CB_Lyso_97 NE1_Lyso_158 1 0.000000e+00 4.882890e-06 ; 0.360902 -4.882890e-06 1.269575e-04 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 760 1242 - CB_Lyso_97 CE2_Lyso_158 1 6.726294e-03 5.144781e-05 ; 0.443880 2.198491e-01 9.667702e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1243 - CB_Lyso_97 CE3_Lyso_158 1 6.274302e-03 4.643605e-05 ; 0.441450 2.119413e-01 8.289755e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1244 - CB_Lyso_97 CZ2_Lyso_158 1 3.368637e-03 8.394556e-06 ; 0.368206 3.379486e-01 9.608952e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1245 - CB_Lyso_97 CZ3_Lyso_158 1 3.243157e-03 7.888930e-06 ; 0.366726 3.333173e-01 8.781422e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1246 - CB_Lyso_97 CH2_Lyso_158 1 1.622168e-03 1.935070e-06 ; 0.325662 3.399656e-01 9.993308e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 760 1247 - C_Lyso_97 O_Lyso_98 1 0.000000e+00 6.268358e-06 ; 0.368493 -6.268358e-06 9.999993e-01 8.570640e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 761 767 - C_Lyso_97 N_Lyso_99 1 0.000000e+00 1.279400e-06 ; 0.322788 -1.279400e-06 1.000000e+00 9.302468e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 761 768 - C_Lyso_97 CA_Lyso_99 1 0.000000e+00 4.842185e-06 ; 0.360651 -4.842185e-06 1.000000e+00 7.598666e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 761 769 - C_Lyso_97 CB_Lyso_99 1 0.000000e+00 1.103145e-05 ; 0.386266 -1.103145e-05 2.513995e-01 1.635596e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 761 770 - C_Lyso_97 C_Lyso_99 1 2.999399e-03 1.319800e-05 ; 0.404805 1.704121e-01 9.969340e-01 3.626873e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 771 - C_Lyso_97 N_Lyso_100 1 1.708599e-03 2.629958e-06 ; 0.339796 2.775053e-01 1.000000e+00 4.533792e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 761 773 - C_Lyso_97 CA_Lyso_100 1 4.189413e-03 1.677371e-05 ; 0.398486 2.615876e-01 1.000000e+00 6.178552e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 761 774 - C_Lyso_97 CB_Lyso_100 1 3.060931e-03 9.556973e-06 ; 0.382306 2.450906e-01 1.000000e+00 8.515385e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 761 775 - C_Lyso_97 CG1_Lyso_100 1 6.584349e-03 4.874132e-05 ; 0.441466 2.223660e-01 8.336526e-01 1.104331e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 761 776 - C_Lyso_97 CG2_Lyso_100 1 5.160403e-03 3.227050e-05 ; 0.429227 2.063011e-01 2.174133e-01 3.936125e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 761 777 - C_Lyso_97 CD_Lyso_100 1 5.956554e-03 4.249356e-05 ; 0.438754 2.087407e-01 2.723354e-01 4.702022e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 761 778 - C_Lyso_97 C_Lyso_100 1 7.719817e-03 4.478238e-05 ; 0.423887 3.326954e-01 8.675858e-01 4.037250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 779 - C_Lyso_97 N_Lyso_101 1 3.033173e-03 6.764845e-06 ; 0.361460 3.399982e-01 9.999650e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 761 781 - C_Lyso_97 CA_Lyso_101 1 1.032009e-02 7.831339e-05 ; 0.443294 3.399935e-01 9.998729e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 761 782 - C_Lyso_97 CB_Lyso_101 1 5.421995e-03 2.161633e-05 ; 0.398202 3.399980e-01 9.999613e-01 2.501350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 761 783 - C_Lyso_97 CG_Lyso_101 1 0.000000e+00 5.818213e-06 ; 0.366212 -5.818213e-06 3.725000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 784 - C_Lyso_97 ND2_Lyso_101 1 0.000000e+00 6.041429e-06 ; 0.367363 -6.041429e-06 2.200000e-07 1.411687e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 761 786 - C_Lyso_97 CG2_Lyso_149 1 0.000000e+00 1.238251e-05 ; 0.390003 -1.238251e-05 3.000000e-08 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 761 1177 - C_Lyso_97 CB_Lyso_152 1 0.000000e+00 1.688745e-05 ; 0.400218 -1.688745e-05 1.927050e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 761 1197 - C_Lyso_97 CG2_Lyso_152 1 2.978809e-03 2.556532e-05 ; 0.452482 8.677092e-02 7.269002e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 761 1199 - C_Lyso_97 CZ2_Lyso_158 1 0.000000e+00 4.596645e-06 ; 0.359090 -4.596645e-06 8.335000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 1245 - C_Lyso_97 CZ3_Lyso_158 1 0.000000e+00 4.480433e-06 ; 0.358325 -4.480433e-06 1.120250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 1246 - C_Lyso_97 CH2_Lyso_158 1 2.007846e-03 1.283934e-05 ; 0.430826 7.849791e-02 6.188837e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 761 1247 - O_Lyso_97 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 762 - O_Lyso_97 CB_Lyso_98 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.994518e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 762 765 - O_Lyso_97 C_Lyso_98 1 0.000000e+00 4.828009e-07 ; 0.297610 -4.828009e-07 1.000000e+00 9.886007e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 762 766 - O_Lyso_97 O_Lyso_98 1 0.000000e+00 2.772687e-06 ; 0.344277 -2.772687e-06 9.999972e-01 8.672176e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 762 767 - O_Lyso_97 N_Lyso_99 1 0.000000e+00 1.932071e-06 ; 0.334068 -1.932071e-06 9.999905e-01 6.106210e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 762 768 - O_Lyso_97 CA_Lyso_99 1 0.000000e+00 4.349891e-06 ; 0.357443 -4.349891e-06 9.999733e-01 4.681996e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 762 769 - O_Lyso_97 CB_Lyso_99 1 0.000000e+00 2.468480e-06 ; 0.340959 -2.468480e-06 2.277600e-04 1.571732e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 762 770 - O_Lyso_97 C_Lyso_99 1 1.541966e-03 3.088439e-06 ; 0.355040 1.924645e-01 9.836138e-01 2.330547e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 762 771 - O_Lyso_97 O_Lyso_99 1 2.409801e-03 1.501924e-05 ; 0.428987 9.666168e-02 5.771758e-01 8.810449e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 762 772 - O_Lyso_97 N_Lyso_100 1 5.150244e-04 2.559344e-07 ; 0.281438 2.590998e-01 9.999966e-01 6.484775e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 762 773 - O_Lyso_97 CA_Lyso_100 1 1.053835e-03 1.135562e-06 ; 0.320189 2.444973e-01 1.000000e+00 8.614202e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 762 774 - O_Lyso_97 CB_Lyso_100 1 9.005107e-04 8.903199e-07 ; 0.315628 2.277046e-01 9.999980e-01 1.194068e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 762 775 - O_Lyso_97 CG1_Lyso_100 1 3.375928e-03 1.353334e-05 ; 0.398568 2.105335e-01 7.114867e-01 1.186333e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 762 776 - O_Lyso_97 CG2_Lyso_100 1 2.365795e-03 5.675365e-06 ; 0.365878 2.465474e-01 7.320204e-01 6.059337e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 762 777 - O_Lyso_97 CD_Lyso_100 1 2.111513e-03 9.586328e-06 ; 0.406921 1.162721e-01 7.399432e-02 7.713975e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 762 778 - O_Lyso_97 C_Lyso_100 1 1.624277e-03 1.939908e-06 ; 0.325727 3.400000e-01 1.000000e+00 2.577350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 762 779 - O_Lyso_97 O_Lyso_100 1 6.702443e-03 4.278123e-05 ; 0.430695 2.625144e-01 7.644053e-01 4.638570e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 762 780 - O_Lyso_97 N_Lyso_101 1 3.502718e-04 9.021362e-08 ; 0.252238 3.399995e-01 9.999903e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 762 781 - O_Lyso_97 CA_Lyso_101 1 1.979850e-03 2.882211e-06 ; 0.336653 3.400000e-01 1.000000e+00 2.501625e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 762 782 - O_Lyso_97 CB_Lyso_101 1 1.021316e-03 7.669760e-07 ; 0.301488 3.400000e-01 1.000000e+00 2.496625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 762 783 - O_Lyso_97 CG_Lyso_101 1 2.420573e-03 9.382194e-06 ; 0.396337 1.561248e-01 2.800075e-02 7.183875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 762 784 - O_Lyso_97 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 785 - O_Lyso_97 ND2_Lyso_101 1 0.000000e+00 8.804971e-07 ; 0.312892 -8.804971e-07 8.817100e-04 1.357372e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 762 786 - O_Lyso_97 C_Lyso_101 1 0.000000e+00 1.252602e-06 ; 0.322219 -1.252602e-06 4.474250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 762 787 - O_Lyso_97 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 788 - O_Lyso_97 N_Lyso_102 1 0.000000e+00 9.677658e-07 ; 0.315366 -9.677658e-07 1.622500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 762 789 - O_Lyso_97 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 796 - O_Lyso_97 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 803 - O_Lyso_97 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 814 - O_Lyso_97 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 820 - O_Lyso_97 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 823 - O_Lyso_97 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 831 - O_Lyso_97 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 835 - O_Lyso_97 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 841 - O_Lyso_97 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 842 - O_Lyso_97 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 844 - O_Lyso_97 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 851 - O_Lyso_97 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 855 - O_Lyso_97 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 862 - O_Lyso_97 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 867 - O_Lyso_97 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 871 - O_Lyso_97 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 882 - O_Lyso_97 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 889 - O_Lyso_97 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 894 - O_Lyso_97 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 897 - O_Lyso_97 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 903 - O_Lyso_97 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 911 - O_Lyso_97 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 922 - O_Lyso_97 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 930 - O_Lyso_97 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 938 - O_Lyso_97 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 944 - O_Lyso_97 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 947 - O_Lyso_97 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 953 - O_Lyso_97 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 956 - O_Lyso_97 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 965 - O_Lyso_97 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 976 - O_Lyso_97 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 990 - O_Lyso_97 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 995 - O_Lyso_97 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 996 - O_Lyso_97 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 998 - O_Lyso_97 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1004 - O_Lyso_97 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1005 - O_Lyso_97 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1007 - O_Lyso_97 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1012 - O_Lyso_97 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1017 - O_Lyso_97 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1024 - O_Lyso_97 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1029 - O_Lyso_97 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1032 - O_Lyso_97 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1040 - O_Lyso_97 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1045 - O_Lyso_97 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1054 - O_Lyso_97 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1060 - O_Lyso_97 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1071 - O_Lyso_97 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1085 - O_Lyso_97 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1097 - O_Lyso_97 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1102 - O_Lyso_97 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1105 - O_Lyso_97 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1111 - O_Lyso_97 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1114 - O_Lyso_97 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1121 - O_Lyso_97 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1128 - O_Lyso_97 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1133 - O_Lyso_97 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1136 - O_Lyso_97 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1147 - O_Lyso_97 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1152 - O_Lyso_97 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1161 - O_Lyso_97 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1172 - O_Lyso_97 CG2_Lyso_149 1 0.000000e+00 3.336117e-06 ; 0.349626 -3.336117e-06 4.275000e-07 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 762 1177 - O_Lyso_97 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1179 - O_Lyso_97 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1187 - O_Lyso_97 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1194 - O_Lyso_97 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1201 - O_Lyso_97 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1206 - O_Lyso_97 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1217 - O_Lyso_97 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1224 - O_Lyso_97 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1228 - O_Lyso_97 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1235 - O_Lyso_97 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1249 - O_Lyso_97 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1254 - O_Lyso_97 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1255 - O_Lyso_97 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1257 - O_Lyso_97 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1262 - O_Lyso_97 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 762 1274 - O_Lyso_97 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1283 - O_Lyso_97 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 762 1284 - N_Lyso_98 CA_Lyso_99 1 0.000000e+00 5.263117e-06 ; 0.363165 -5.263117e-06 1.000000e+00 9.999627e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 769 - N_Lyso_98 CB_Lyso_99 1 0.000000e+00 5.457572e-06 ; 0.364264 -5.457572e-06 1.973550e-01 2.121422e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 763 770 - N_Lyso_98 C_Lyso_99 1 2.210871e-03 1.124449e-05 ; 0.414696 1.086744e-01 3.259899e-01 3.939547e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 763 771 - N_Lyso_98 N_Lyso_100 1 3.234166e-03 1.077049e-05 ; 0.386437 2.427891e-01 6.820457e-01 6.073707e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 763 773 - N_Lyso_98 CA_Lyso_100 1 1.222514e-02 1.289831e-04 ; 0.468324 2.896777e-01 6.572680e-01 2.351842e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 774 - N_Lyso_98 CB_Lyso_100 1 1.073538e-02 1.152996e-04 ; 0.469716 2.498891e-01 4.040986e-01 3.134502e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 775 - N_Lyso_98 CG1_Lyso_100 1 0.000000e+00 6.133133e-06 ; 0.367824 -6.133133e-06 6.273000e-05 5.207442e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 763 776 - N_Lyso_98 CG2_Lyso_100 1 0.000000e+00 4.086460e-06 ; 0.355587 -4.086460e-06 1.132725e-04 2.887635e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 763 777 - N_Lyso_98 N_Lyso_101 1 2.320979e-03 9.211834e-06 ; 0.397905 1.461963e-01 2.308466e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 763 781 - N_Lyso_98 CA_Lyso_101 1 1.199004e-02 1.370464e-04 ; 0.474615 2.622487e-01 2.204898e-01 1.609625e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 782 - N_Lyso_98 CB_Lyso_101 1 7.940980e-03 4.726020e-05 ; 0.425700 3.335744e-01 8.825430e-01 4.955550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 763 783 - N_Lyso_98 CA_Lyso_149 1 0.000000e+00 1.818883e-05 ; 0.402702 -1.818883e-05 1.275000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 1174 - N_Lyso_98 CB_Lyso_149 1 0.000000e+00 1.349852e-05 ; 0.392817 -1.349852e-05 7.645000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 1175 - N_Lyso_98 CG2_Lyso_149 1 0.000000e+00 3.174141e-06 ; 0.348179 -3.174141e-06 4.756575e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 763 1177 - N_Lyso_98 CB_Lyso_152 1 1.025461e-02 1.067937e-04 ; 0.467309 2.461684e-01 1.612835e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 763 1197 - N_Lyso_98 OG1_Lyso_152 1 0.000000e+00 7.752860e-07 ; 0.309591 -7.752860e-07 4.377500e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 763 1198 - N_Lyso_98 CG2_Lyso_152 1 6.282468e-03 3.274656e-05 ; 0.416395 3.013249e-01 4.713979e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 763 1199 - N_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 3.332374e-06 ; 0.349593 -3.332374e-06 4.525000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 763 1246 - CA_Lyso_98 CB_Lyso_99 1 0.000000e+00 4.285663e-05 ; 0.432515 -4.285663e-05 9.999965e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 770 - CA_Lyso_98 C_Lyso_99 1 0.000000e+00 9.664467e-06 ; 0.382031 -9.664467e-06 9.999990e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 771 - CA_Lyso_98 O_Lyso_99 1 0.000000e+00 5.405597e-05 ; 0.440965 -5.405597e-05 9.376422e-02 6.692088e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 764 772 - CA_Lyso_98 N_Lyso_100 1 0.000000e+00 5.784011e-06 ; 0.366032 -5.784011e-06 9.999976e-01 4.360995e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 764 773 - CA_Lyso_98 CA_Lyso_100 1 0.000000e+00 2.920258e-05 ; 0.418908 -2.920258e-05 1.000000e+00 4.185246e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 774 - CA_Lyso_98 CB_Lyso_100 1 6.704257e-03 1.514859e-04 ; 0.531704 7.417698e-02 9.947450e-01 2.351178e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 775 - CA_Lyso_98 CG1_Lyso_100 1 0.000000e+00 3.394557e-05 ; 0.424195 -3.394557e-05 6.218600e-04 1.896242e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 764 776 - CA_Lyso_98 CG2_Lyso_100 1 0.000000e+00 2.092785e-05 ; 0.407437 -2.092785e-05 7.701100e-04 7.072736e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 777 - CA_Lyso_98 C_Lyso_100 1 8.817144e-03 1.145342e-04 ; 0.484843 1.696917e-01 8.294618e-01 3.060177e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 779 - CA_Lyso_98 N_Lyso_101 1 4.458039e-03 1.936743e-05 ; 0.403944 2.565404e-01 9.999966e-01 6.815677e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 764 781 - CA_Lyso_98 CA_Lyso_101 1 7.049001e-03 5.726965e-05 ; 0.448366 2.169055e-01 9.999995e-01 1.473085e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 782 - CA_Lyso_98 CB_Lyso_101 1 2.552453e-03 7.208308e-06 ; 0.375964 2.259551e-01 9.999942e-01 1.235383e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 764 783 - CA_Lyso_98 CG_Lyso_101 1 1.217745e-02 1.359057e-04 ; 0.472730 2.727814e-01 8.519492e-01 4.234175e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 784 - CA_Lyso_98 OD1_Lyso_101 1 0.000000e+00 7.101422e-06 ; 0.372345 -7.101422e-06 2.627500e-05 2.867097e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 764 785 - CA_Lyso_98 ND2_Lyso_101 1 1.124320e-02 1.400575e-04 ; 0.481470 2.256387e-01 4.233953e-01 5.262865e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 764 786 - CA_Lyso_98 C_Lyso_101 1 1.589553e-02 2.314904e-04 ; 0.494170 2.728709e-01 3.055070e-01 1.515725e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 787 - CA_Lyso_98 N_Lyso_102 1 1.268745e-02 1.270137e-04 ; 0.464244 3.168384e-01 6.373815e-01 3.919000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 764 789 - CA_Lyso_98 CA_Lyso_102 1 3.876887e-02 1.201196e-03 ; 0.560431 3.128185e-01 5.894565e-01 1.169630e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 790 - CA_Lyso_98 CB_Lyso_102 1 2.478846e-02 5.327137e-04 ; 0.527279 2.883668e-01 3.664007e-01 1.189835e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 764 791 - CA_Lyso_98 CG_Lyso_102 1 1.988493e-02 3.348533e-04 ; 0.506277 2.952117e-01 6.324759e-01 2.032237e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 764 792 - CA_Lyso_98 SD_Lyso_102 1 8.025006e-03 1.064730e-04 ; 0.486555 1.512138e-01 4.372764e-02 2.310745e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 764 793 - CA_Lyso_98 CE_Lyso_102 1 2.693841e-03 2.115877e-05 ; 0.445848 8.574197e-02 2.821291e-02 5.325435e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 794 - CA_Lyso_98 CD2_Lyso_118 1 0.000000e+00 6.219377e-05 ; 0.446148 -6.219377e-05 3.000000e-08 2.499800e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 909 - CA_Lyso_98 CA_Lyso_149 1 1.986527e-02 2.903652e-04 ; 0.494472 3.397697e-01 9.955312e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 1174 - CA_Lyso_98 CB_Lyso_149 1 1.601425e-02 1.885811e-04 ; 0.476978 3.399814e-01 9.996381e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 1175 - CA_Lyso_98 CG1_Lyso_149 1 4.667776e-03 1.602271e-05 ; 0.388393 3.399571e-01 9.991655e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 1176 - CA_Lyso_98 CG2_Lyso_149 1 1.013306e-02 7.594590e-05 ; 0.442378 3.380003e-01 9.618606e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 1177 - CA_Lyso_98 C_Lyso_149 1 1.382415e-02 1.889408e-04 ; 0.488969 2.528664e-01 1.837193e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 1178 - CA_Lyso_98 O_Lyso_149 1 7.781850e-03 5.393723e-05 ; 0.436651 2.806836e-01 3.155525e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 764 1179 - CA_Lyso_98 CA_Lyso_152 1 3.591904e-02 1.033096e-03 ; 0.553523 3.122115e-01 5.825397e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 1196 - CA_Lyso_98 CB_Lyso_152 1 1.403601e-02 1.449030e-04 ; 0.466630 3.398992e-01 9.980411e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 1197 - CA_Lyso_98 OG1_Lyso_152 1 2.724286e-03 1.048329e-05 ; 0.395859 1.769896e-01 4.201205e-02 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 764 1198 - CA_Lyso_98 CG2_Lyso_152 1 9.206254e-03 6.267106e-05 ; 0.435342 3.380951e-01 9.636358e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 1199 - CA_Lyso_98 C_Lyso_152 1 1.039264e-02 1.488063e-04 ; 0.492776 1.814555e-01 4.582353e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 1200 - CA_Lyso_98 O_Lyso_152 1 0.000000e+00 6.177310e-06 ; 0.368044 -6.177310e-06 5.365750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 764 1201 - CA_Lyso_98 N_Lyso_153 1 9.225080e-03 9.773560e-05 ; 0.468648 2.176845e-01 9.269216e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 764 1202 - CA_Lyso_98 CA_Lyso_153 1 3.057627e-02 7.189296e-04 ; 0.535242 3.251043e-01 7.485237e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 764 1203 - CA_Lyso_98 CB_Lyso_153 1 1.842995e-02 2.822071e-04 ; 0.498319 3.008986e-01 4.675067e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 764 1204 - CA_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 1.325812e-05 ; 0.392229 -1.325812e-05 1.211482e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 1246 - CA_Lyso_98 CE1_Lyso_161 1 0.000000e+00 1.852808e-05 ; 0.403323 -1.852808e-05 8.394000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 1269 - CA_Lyso_98 CE2_Lyso_161 1 0.000000e+00 1.852808e-05 ; 0.403323 -1.852808e-05 8.394000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 764 1270 - CA_Lyso_98 OH_Lyso_161 1 0.000000e+00 9.571641e-06 ; 0.381723 -9.571641e-06 1.616000e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 764 1272 - CB_Lyso_98 CA_Lyso_99 1 0.000000e+00 2.694379e-05 ; 0.416107 -2.694379e-05 1.000000e+00 9.999994e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 769 - CB_Lyso_98 CB_Lyso_99 1 0.000000e+00 1.556565e-05 ; 0.397509 -1.556565e-05 4.952981e-01 2.809560e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 770 - CB_Lyso_98 C_Lyso_99 1 0.000000e+00 5.246224e-06 ; 0.363067 -5.246224e-06 6.006250e-04 4.866525e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 771 - CB_Lyso_98 CA_Lyso_101 1 0.000000e+00 1.033308e-04 ; 0.465428 -1.033308e-04 1.795542e-02 1.443233e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 782 - CB_Lyso_98 CB_Lyso_101 1 9.306154e-03 1.067571e-04 ; 0.474902 2.028073e-01 6.112672e-01 1.184455e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 765 783 - CB_Lyso_98 CG_Lyso_101 1 0.000000e+00 3.929747e-06 ; 0.354430 -3.929747e-06 8.089250e-05 7.107170e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 784 - CB_Lyso_98 ND2_Lyso_101 1 0.000000e+00 8.545252e-06 ; 0.378132 -8.545252e-06 2.454375e-04 8.714138e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 765 786 - CB_Lyso_98 CG_Lyso_102 1 6.157848e-03 8.489521e-05 ; 0.489676 1.116644e-01 2.286935e-02 2.607627e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 765 792 - CB_Lyso_98 SD_Lyso_102 1 0.000000e+00 8.309152e-05 ; 0.457049 -8.309152e-05 5.399535e-03 3.637617e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 765 793 - CB_Lyso_98 CE_Lyso_102 1 0.000000e+00 5.214778e-05 ; 0.439646 -5.214778e-05 2.247632e-02 5.867627e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 794 - CB_Lyso_98 CD2_Lyso_118 1 0.000000e+00 1.408866e-05 ; 0.394220 -1.408866e-05 1.966750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 909 - CB_Lyso_98 CD1_Lyso_121 1 0.000000e+00 9.742566e-06 ; 0.382287 -9.742566e-06 5.565975e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 935 - CB_Lyso_98 N_Lyso_149 1 0.000000e+00 5.023339e-06 ; 0.361756 -5.023339e-06 5.515000e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 765 1173 - CB_Lyso_98 CA_Lyso_149 1 9.309494e-03 6.374359e-05 ; 0.435764 3.399035e-01 9.981247e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1174 - CB_Lyso_98 CB_Lyso_149 1 1.090415e-02 8.748870e-05 ; 0.447432 3.397598e-01 9.953408e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1175 - CB_Lyso_98 CG1_Lyso_149 1 3.277399e-03 7.900218e-06 ; 0.366172 3.399067e-01 9.981868e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 1176 - CB_Lyso_98 CG2_Lyso_149 1 7.423852e-03 4.468253e-05 ; 0.426499 3.083620e-01 5.405259e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 1177 - CB_Lyso_98 C_Lyso_149 1 7.715137e-03 4.573306e-05 ; 0.425417 3.253846e-01 7.526143e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1178 - CB_Lyso_98 O_Lyso_149 1 2.225779e-03 3.673311e-06 ; 0.343766 3.371681e-01 9.464219e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 765 1179 - CB_Lyso_98 N_Lyso_150 1 0.000000e+00 4.643042e-06 ; 0.359391 -4.643042e-06 1.379250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 765 1180 - CB_Lyso_98 CA_Lyso_150 1 6.875633e-03 1.388861e-04 ; 0.521864 8.509550e-02 7.036000e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1181 - CB_Lyso_98 CD_Lyso_150 1 0.000000e+00 1.203031e-05 ; 0.389066 -1.203031e-05 9.579250e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 1185 - CB_Lyso_98 N_Lyso_152 1 0.000000e+00 4.041870e-06 ; 0.355262 -4.041870e-06 5.874250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 765 1195 - CB_Lyso_98 CA_Lyso_152 1 1.121378e-02 9.261342e-05 ; 0.449594 3.394454e-01 9.892734e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1196 - CB_Lyso_98 CB_Lyso_152 1 3.238668e-03 7.712853e-06 ; 0.365433 3.399834e-01 9.996778e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1197 - CB_Lyso_98 OG1_Lyso_152 1 1.199278e-03 1.448097e-06 ; 0.326322 2.483031e-01 1.681194e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 765 1198 - CB_Lyso_98 CG2_Lyso_152 1 2.417877e-03 4.313517e-06 ; 0.348257 3.388260e-01 9.774303e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 1199 - CB_Lyso_98 C_Lyso_152 1 5.821067e-03 2.524480e-05 ; 0.403827 3.355624e-01 9.173269e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1200 - CB_Lyso_98 O_Lyso_152 1 3.014438e-03 1.266165e-05 ; 0.401680 1.794166e-01 4.404225e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 765 1201 - CB_Lyso_98 N_Lyso_153 1 2.974808e-03 6.554139e-06 ; 0.360725 3.375533e-01 9.535365e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 765 1202 - CB_Lyso_98 CA_Lyso_153 1 5.481295e-03 2.210683e-05 ; 0.398970 3.397660e-01 9.954598e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 765 1203 - CB_Lyso_98 CB_Lyso_153 1 3.776325e-03 1.057426e-05 ; 0.375431 3.371544e-01 9.461697e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 765 1204 - CB_Lyso_98 C_Lyso_153 1 0.000000e+00 5.270922e-06 ; 0.363210 -5.270922e-06 6.276250e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1205 - CB_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 7.959625e-06 ; 0.375902 -7.959625e-06 1.459500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1246 - CB_Lyso_98 CH2_Lyso_158 1 0.000000e+00 6.705923e-06 ; 0.370571 -6.705923e-06 8.431000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1247 - CB_Lyso_98 CE1_Lyso_161 1 0.000000e+00 6.533838e-06 ; 0.369769 -6.533838e-06 1.072575e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1269 - CB_Lyso_98 CE2_Lyso_161 1 0.000000e+00 6.533838e-06 ; 0.369769 -6.533838e-06 1.072575e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 765 1270 - C_Lyso_98 O_Lyso_99 1 0.000000e+00 6.551861e-06 ; 0.369854 -6.551861e-06 9.999954e-01 8.648396e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 766 772 - C_Lyso_98 N_Lyso_100 1 0.000000e+00 1.525491e-06 ; 0.327555 -1.525491e-06 1.000000e+00 9.175734e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 766 773 - C_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.118523e-06 ; 0.362323 -5.118523e-06 9.999979e-01 7.451249e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 774 - C_Lyso_98 CB_Lyso_100 1 0.000000e+00 2.333832e-05 ; 0.411155 -2.333832e-05 9.403928e-01 2.735115e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 775 - C_Lyso_98 CG1_Lyso_100 1 0.000000e+00 9.816844e-06 ; 0.382529 -9.816844e-06 2.262000e-05 2.003033e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 766 776 - C_Lyso_98 C_Lyso_100 1 2.934029e-03 1.363973e-05 ; 0.408530 1.577840e-01 9.777575e-01 4.547173e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 766 779 - C_Lyso_98 N_Lyso_101 1 1.711216e-03 2.808592e-06 ; 0.343450 2.606519e-01 9.999687e-01 6.291807e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 766 781 - C_Lyso_98 CA_Lyso_101 1 4.225950e-03 1.761806e-05 ; 0.401180 2.534140e-01 1.000000e+00 7.242915e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 782 - C_Lyso_98 CB_Lyso_101 1 2.622117e-03 6.461358e-06 ; 0.367518 2.660238e-01 1.000000e+00 5.667912e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 766 783 - C_Lyso_98 ND2_Lyso_101 1 0.000000e+00 4.818737e-06 ; 0.360505 -4.818737e-06 1.049500e-05 2.996735e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 766 786 - C_Lyso_98 C_Lyso_101 1 7.693521e-03 4.772674e-05 ; 0.428653 3.100476e-01 5.585366e-01 2.107825e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 766 787 - C_Lyso_98 N_Lyso_102 1 3.745906e-03 1.034593e-05 ; 0.374572 3.390659e-01 9.820002e-01 8.145000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 766 789 - C_Lyso_98 CA_Lyso_102 1 1.316393e-02 1.281941e-04 ; 0.462112 3.379425e-01 9.607814e-01 6.165050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 790 - C_Lyso_98 CB_Lyso_102 1 8.020725e-03 4.778156e-05 ; 0.425769 3.365944e-01 9.359223e-01 5.327600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 766 791 - C_Lyso_98 CG_Lyso_102 1 5.995175e-03 2.781574e-05 ; 0.408396 3.230376e-01 7.190382e-01 4.998900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 766 792 - C_Lyso_98 SD_Lyso_102 1 4.840470e-03 2.362382e-05 ; 0.411854 2.479505e-01 1.669705e-01 8.239375e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 766 793 - C_Lyso_98 CE_Lyso_102 1 1.095492e-03 1.972407e-06 ; 0.348790 1.521115e-01 3.082497e-02 1.600727e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 766 794 - C_Lyso_98 CD2_Lyso_118 1 0.000000e+00 8.176212e-06 ; 0.376744 -8.176212e-06 1.078000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 766 909 - C_Lyso_98 CA_Lyso_149 1 9.235576e-03 1.347562e-04 ; 0.494327 1.582411e-01 2.917712e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 1174 - C_Lyso_98 CB_Lyso_149 1 1.489419e-02 1.842176e-04 ; 0.480897 3.010529e-01 4.689111e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 1175 - C_Lyso_98 CG1_Lyso_149 1 4.561340e-03 1.536444e-05 ; 0.387172 3.385385e-01 9.719804e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 766 1176 - C_Lyso_98 CG2_Lyso_149 1 5.622569e-03 3.196738e-05 ; 0.422470 2.472308e-01 1.646501e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 766 1177 - C_Lyso_98 CB_Lyso_152 1 0.000000e+00 2.807909e-05 ; 0.417540 -2.807909e-05 6.650000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 1197 - C_Lyso_98 CA_Lyso_153 1 0.000000e+00 1.781049e-05 ; 0.401997 -1.781049e-05 1.207350e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 766 1203 - C_Lyso_98 CB_Lyso_153 1 0.000000e+00 5.563846e-06 ; 0.364850 -5.563846e-06 4.166175e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 766 1204 - O_Lyso_98 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 767 - O_Lyso_98 CB_Lyso_99 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999927e-01 9.994005e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 767 770 - O_Lyso_98 C_Lyso_99 1 0.000000e+00 5.649756e-07 ; 0.301534 -5.649756e-07 1.000000e+00 9.840544e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 767 771 - O_Lyso_98 O_Lyso_99 1 0.000000e+00 3.164136e-06 ; 0.348087 -3.164136e-06 9.999986e-01 8.750051e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 767 772 - O_Lyso_98 N_Lyso_100 1 0.000000e+00 2.688173e-06 ; 0.343390 -2.688173e-06 9.990686e-01 6.007597e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 767 773 - O_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.082411e-06 ; 0.362109 -5.082411e-06 9.931379e-01 4.540040e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 774 - O_Lyso_98 CB_Lyso_100 1 0.000000e+00 5.846448e-05 ; 0.443855 -5.846448e-05 2.336205e-02 2.254908e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 775 - O_Lyso_98 C_Lyso_100 1 1.659828e-03 3.804498e-06 ; 0.363111 1.810375e-01 8.617294e-01 2.549794e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 767 779 - O_Lyso_98 O_Lyso_100 1 1.825158e-03 1.178366e-05 ; 0.431516 7.067419e-02 3.413142e-01 8.635933e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 767 780 - O_Lyso_98 N_Lyso_101 1 6.129090e-04 3.611455e-07 ; 0.289544 2.600458e-01 9.974104e-01 6.350117e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 767 781 - O_Lyso_98 CA_Lyso_101 1 1.172657e-03 1.423344e-06 ; 0.326605 2.415305e-01 9.999320e-01 9.125157e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 782 - O_Lyso_98 CB_Lyso_101 1 7.136980e-04 5.288674e-07 ; 0.300819 2.407810e-01 9.999192e-01 9.258995e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 767 783 - O_Lyso_98 CG_Lyso_101 1 2.919180e-03 1.075725e-05 ; 0.393013 1.980435e-01 1.733739e-01 3.685550e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 767 784 - O_Lyso_98 OD1_Lyso_101 1 3.386622e-03 2.204585e-05 ; 0.432109 1.300609e-01 2.092037e-01 1.668025e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 767 785 - O_Lyso_98 ND2_Lyso_101 1 0.000000e+00 1.031297e-06 ; 0.317041 -1.031297e-06 3.225000e-05 5.904580e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 767 786 - O_Lyso_98 C_Lyso_101 1 2.001721e-03 3.005922e-06 ; 0.338399 3.332494e-01 9.872314e-01 1.513982e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 767 787 - O_Lyso_98 O_Lyso_101 1 5.147565e-03 3.502455e-05 ; 0.435306 1.891346e-01 3.351733e-01 8.472727e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 767 788 - O_Lyso_98 N_Lyso_102 1 4.805265e-04 1.697850e-07 ; 0.265887 3.399972e-01 9.999447e-01 6.414025e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 767 789 - O_Lyso_98 CA_Lyso_102 1 2.782452e-03 5.692822e-06 ; 0.356301 3.399912e-01 9.998287e-01 9.521700e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 790 - O_Lyso_98 CB_Lyso_102 1 1.595836e-03 1.872749e-06 ; 0.324774 3.399673e-01 9.993644e-01 1.190075e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 767 791 - O_Lyso_98 CG_Lyso_102 1 1.242375e-03 1.170828e-06 ; 0.313117 3.295737e-01 8.164878e-01 1.092790e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 767 792 - O_Lyso_98 SD_Lyso_102 1 2.569570e-03 5.584070e-06 ; 0.359900 2.956037e-01 4.217668e-01 8.701425e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 767 793 - O_Lyso_98 CE_Lyso_102 1 5.608316e-04 4.697922e-07 ; 0.307029 1.673783e-01 3.485024e-02 1.288900e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 767 794 - O_Lyso_98 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 796 - O_Lyso_98 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 803 - O_Lyso_98 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 814 - O_Lyso_98 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 820 - O_Lyso_98 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 823 - O_Lyso_98 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 831 - O_Lyso_98 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 835 - O_Lyso_98 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 841 - O_Lyso_98 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 842 - O_Lyso_98 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 844 - O_Lyso_98 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 851 - O_Lyso_98 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 855 - O_Lyso_98 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 862 - O_Lyso_98 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 867 - O_Lyso_98 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 871 - O_Lyso_98 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 882 - O_Lyso_98 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 889 - O_Lyso_98 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 894 - O_Lyso_98 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 897 - O_Lyso_98 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 903 - O_Lyso_98 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 911 - O_Lyso_98 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 922 - O_Lyso_98 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 930 - O_Lyso_98 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 938 - O_Lyso_98 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 944 - O_Lyso_98 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 947 - O_Lyso_98 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 953 - O_Lyso_98 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 956 - O_Lyso_98 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 965 - O_Lyso_98 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 976 - O_Lyso_98 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 990 - O_Lyso_98 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 995 - O_Lyso_98 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 996 - O_Lyso_98 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 998 - O_Lyso_98 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1004 - O_Lyso_98 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1005 - O_Lyso_98 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1007 - O_Lyso_98 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1012 - O_Lyso_98 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1017 - O_Lyso_98 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1024 - O_Lyso_98 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1029 - O_Lyso_98 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1032 - O_Lyso_98 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1040 - O_Lyso_98 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1045 - O_Lyso_98 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1054 - O_Lyso_98 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1060 - O_Lyso_98 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1071 - O_Lyso_98 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1085 - O_Lyso_98 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1097 - O_Lyso_98 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1102 - O_Lyso_98 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1105 - O_Lyso_98 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1111 - O_Lyso_98 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1114 - O_Lyso_98 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1121 - O_Lyso_98 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1128 - O_Lyso_98 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1133 - O_Lyso_98 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1136 - O_Lyso_98 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1147 - O_Lyso_98 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1152 - O_Lyso_98 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1161 - O_Lyso_98 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1172 - O_Lyso_98 CA_Lyso_149 1 3.641901e-03 3.057352e-05 ; 0.450820 1.084553e-01 1.108154e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 1174 - O_Lyso_98 CB_Lyso_149 1 7.464945e-03 4.433625e-05 ; 0.425555 3.142203e-01 6.057453e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 767 1175 - O_Lyso_98 CG1_Lyso_149 1 1.447608e-03 1.545373e-06 ; 0.319691 3.390070e-01 9.808759e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 767 1176 - O_Lyso_98 CG2_Lyso_149 1 2.339270e-03 4.821953e-06 ; 0.356744 2.837120e-01 3.346927e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 767 1177 - O_Lyso_98 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1179 - O_Lyso_98 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1187 - O_Lyso_98 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1194 - O_Lyso_98 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1201 - O_Lyso_98 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1206 - O_Lyso_98 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1217 - O_Lyso_98 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1224 - O_Lyso_98 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1228 - O_Lyso_98 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1235 - O_Lyso_98 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1249 - O_Lyso_98 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1254 - O_Lyso_98 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1255 - O_Lyso_98 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1257 - O_Lyso_98 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1262 - O_Lyso_98 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 767 1274 - O_Lyso_98 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1283 - O_Lyso_98 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 767 1284 - N_Lyso_99 CA_Lyso_100 1 0.000000e+00 4.793293e-06 ; 0.360346 -4.793293e-06 1.000000e+00 9.999094e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 768 774 - N_Lyso_99 CB_Lyso_100 1 0.000000e+00 1.223203e-05 ; 0.389605 -1.223203e-05 9.834337e-01 3.317521e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 768 775 - N_Lyso_99 CG1_Lyso_100 1 0.000000e+00 3.357651e-06 ; 0.349813 -3.357651e-06 1.192057e-03 1.886386e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 768 776 - N_Lyso_99 CG2_Lyso_100 1 0.000000e+00 3.624653e-06 ; 0.352051 -3.624653e-06 2.275250e-05 6.182317e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 777 - N_Lyso_99 CD_Lyso_100 1 0.000000e+00 4.395761e-06 ; 0.357755 -4.395761e-06 8.075000e-07 1.435672e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 778 - N_Lyso_99 C_Lyso_100 1 2.197757e-03 1.099207e-05 ; 0.413539 1.098550e-01 3.977534e-01 4.697705e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 768 779 - N_Lyso_99 N_Lyso_101 1 3.369713e-03 1.095251e-05 ; 0.384875 2.591864e-01 7.178705e-01 4.647412e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 768 781 - N_Lyso_99 CA_Lyso_101 1 1.295624e-02 1.340702e-04 ; 0.466812 3.130153e-01 7.285158e-01 1.655837e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 768 782 - N_Lyso_99 CB_Lyso_101 1 7.722989e-03 5.959178e-05 ; 0.444529 2.502214e-01 1.745090e-01 3.857750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 768 783 - N_Lyso_99 N_Lyso_102 1 1.422617e-03 5.676083e-06 ; 0.398254 8.913884e-02 7.611530e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 768 789 - N_Lyso_99 CA_Lyso_102 1 8.803205e-03 1.024512e-04 ; 0.476043 1.891057e-01 5.317342e-02 7.125000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 768 790 - N_Lyso_99 CB_Lyso_102 1 7.709618e-03 5.399042e-05 ; 0.437402 2.752257e-01 2.837788e-01 4.512000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 768 791 - N_Lyso_99 CG_Lyso_102 1 7.019760e-03 4.712857e-05 ; 0.434337 2.613968e-01 2.168673e-01 3.999925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 768 792 - N_Lyso_99 SD_Lyso_102 1 2.338285e-03 9.406524e-06 ; 0.398800 1.453135e-01 2.269174e-02 4.849650e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 768 793 - N_Lyso_99 CE_Lyso_102 1 1.117661e-03 2.189566e-06 ; 0.353732 1.426273e-01 2.153688e-02 1.302340e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 794 - N_Lyso_99 CD1_Lyso_118 1 0.000000e+00 4.613722e-06 ; 0.359201 -4.613722e-06 1.480250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 908 - N_Lyso_99 CD2_Lyso_118 1 0.000000e+00 2.843687e-06 ; 0.345003 -2.843687e-06 1.054910e-03 2.309075e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 909 - N_Lyso_99 CB_Lyso_149 1 0.000000e+00 1.376803e-05 ; 0.393465 -1.376803e-05 6.042500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 768 1175 - N_Lyso_99 CG1_Lyso_149 1 3.037371e-03 2.096939e-05 ; 0.436363 1.099891e-01 1.141703e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 1176 - N_Lyso_99 CG2_Lyso_149 1 0.000000e+00 3.631555e-06 ; 0.352107 -3.631555e-06 1.579325e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 768 1177 - CA_Lyso_99 CB_Lyso_100 1 0.000000e+00 9.260881e-05 ; 0.461198 -9.260881e-05 9.999918e-01 9.999976e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 775 - CA_Lyso_99 CG1_Lyso_100 1 0.000000e+00 8.018571e-05 ; 0.455696 -8.018571e-05 9.984715e-01 8.877464e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 769 776 - CA_Lyso_99 CG2_Lyso_100 1 0.000000e+00 2.677247e-05 ; 0.415886 -2.677247e-05 2.674090e-03 4.793396e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 777 - CA_Lyso_99 CD_Lyso_100 1 0.000000e+00 5.471673e-05 ; 0.441411 -5.471673e-05 3.027441e-01 3.092794e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 778 - CA_Lyso_99 C_Lyso_100 1 0.000000e+00 9.732901e-06 ; 0.382255 -9.732901e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 769 779 - CA_Lyso_99 O_Lyso_100 1 0.000000e+00 4.316166e-05 ; 0.432771 -4.316166e-05 1.508128e-01 7.286185e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 769 780 - CA_Lyso_99 N_Lyso_101 1 0.000000e+00 4.078057e-06 ; 0.355526 -4.078057e-06 1.000000e+00 5.487260e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 769 781 - CA_Lyso_99 CA_Lyso_101 1 0.000000e+00 2.217069e-05 ; 0.409400 -2.217069e-05 1.000000e+00 5.355210e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 782 - CA_Lyso_99 CB_Lyso_101 1 6.741622e-03 1.178456e-04 ; 0.509438 9.641743e-02 9.783372e-01 1.500518e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 769 783 - CA_Lyso_99 C_Lyso_101 1 8.326577e-03 1.083575e-04 ; 0.484989 1.599610e-01 8.418853e-01 3.753005e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 769 787 - CA_Lyso_99 N_Lyso_102 1 4.815708e-03 2.105674e-05 ; 0.404379 2.753398e-01 9.999972e-01 4.728767e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 769 789 - CA_Lyso_99 CA_Lyso_102 1 7.374104e-03 6.610386e-05 ; 0.455778 2.056514e-01 9.999936e-01 1.833439e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 790 - CA_Lyso_99 CB_Lyso_102 1 3.446507e-03 1.390695e-05 ; 0.399002 2.135337e-01 1.000000e+00 1.572907e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 769 791 - CA_Lyso_99 CG_Lyso_102 1 5.336064e-03 3.271940e-05 ; 0.427823 2.175588e-01 9.667640e-01 1.406149e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 769 792 - CA_Lyso_99 SD_Lyso_102 1 5.917227e-03 3.587730e-05 ; 0.427022 2.439814e-01 7.244168e-01 6.303192e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 769 793 - CA_Lyso_99 CE_Lyso_102 1 8.287833e-04 1.878199e-06 ; 0.362424 9.142827e-02 6.845516e-02 1.156891e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 794 - CA_Lyso_99 C_Lyso_102 1 1.568814e-02 2.288089e-04 ; 0.494292 2.689119e-01 3.013384e-01 1.614685e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 769 795 - CA_Lyso_99 N_Lyso_103 1 1.273630e-02 1.247272e-04 ; 0.462544 3.251364e-01 7.489903e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 769 797 - CA_Lyso_99 CA_Lyso_103 1 3.636762e-02 1.084506e-03 ; 0.556869 3.048864e-01 7.562792e-01 2.013307e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 798 - CA_Lyso_99 CB_Lyso_103 1 3.017047e-02 6.963403e-04 ; 0.533589 3.268004e-01 9.153880e-01 1.591360e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 799 - CA_Lyso_99 CG1_Lyso_103 1 1.364688e-02 2.391403e-04 ; 0.509648 1.946945e-01 9.640268e-02 2.187205e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 800 - CA_Lyso_99 CG2_Lyso_103 1 1.830323e-02 2.602425e-04 ; 0.492200 3.218231e-01 7.678991e-01 1.470622e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 801 - CA_Lyso_99 CA_Lyso_111 1 0.000000e+00 7.669510e-05 ; 0.454008 -7.669510e-05 4.373150e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 857 - CA_Lyso_99 CB_Lyso_111 1 2.677329e-02 7.545335e-04 ; 0.551649 2.375008e-01 1.362674e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 858 - CA_Lyso_99 CG1_Lyso_111 1 1.706289e-02 2.481175e-04 ; 0.494046 2.933511e-01 4.036907e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 859 - CA_Lyso_99 CG2_Lyso_111 1 1.078724e-02 1.226942e-04 ; 0.474226 2.371027e-01 1.352166e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 860 - CA_Lyso_99 CB_Lyso_118 1 0.000000e+00 5.319511e-05 ; 0.440375 -5.319511e-05 1.581000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 769 906 - CA_Lyso_99 CG_Lyso_118 1 9.540561e-03 1.869685e-04 ; 0.519237 1.217081e-01 1.433903e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 907 - CA_Lyso_99 CD1_Lyso_118 1 4.094727e-03 3.749170e-05 ; 0.457388 1.118033e-01 1.182698e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 908 - CA_Lyso_99 CD2_Lyso_118 1 4.365802e-03 3.210912e-05 ; 0.440989 1.484020e-01 2.409631e-02 2.499075e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 909 - CA_Lyso_99 CD1_Lyso_121 1 6.406158e-03 1.262528e-04 ; 0.519725 8.126325e-02 6.530740e-03 6.017750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 935 - CA_Lyso_99 CD2_Lyso_121 1 0.000000e+00 2.394844e-05 ; 0.412040 -2.394844e-05 1.268315e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 936 - CA_Lyso_99 CB_Lyso_149 1 0.000000e+00 7.716450e-05 ; 0.454239 -7.716450e-05 4.170950e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 769 1175 - CA_Lyso_99 CG1_Lyso_149 1 1.816493e-02 3.447573e-04 ; 0.516472 2.392732e-01 1.410458e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 1176 - CA_Lyso_99 CG2_Lyso_149 1 0.000000e+00 2.949167e-05 ; 0.419252 -2.949167e-05 2.708475e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 1177 - CA_Lyso_99 CB_Lyso_153 1 0.000000e+00 3.438596e-05 ; 0.424651 -3.438596e-05 6.929750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 769 1204 - CB_Lyso_99 CA_Lyso_100 1 0.000000e+00 2.660250e-05 ; 0.415665 -2.660250e-05 9.999959e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 774 - CB_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.452014e-05 ; 0.412851 -2.452014e-05 9.971257e-01 8.004003e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 775 - CB_Lyso_99 CG1_Lyso_100 1 0.000000e+00 2.575592e-05 ; 0.414546 -2.575592e-05 8.373747e-01 2.431328e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 770 776 - CB_Lyso_99 CG2_Lyso_100 1 0.000000e+00 1.003086e-05 ; 0.383217 -1.003086e-05 8.855250e-05 7.156298e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 777 - CB_Lyso_99 CD_Lyso_100 1 0.000000e+00 2.589115e-05 ; 0.414727 -2.589115e-05 8.403579e-02 2.730269e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 778 - CB_Lyso_99 C_Lyso_100 1 0.000000e+00 4.585216e-06 ; 0.359016 -4.585216e-06 1.915547e-03 6.017573e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 770 779 - CB_Lyso_99 CA_Lyso_102 1 0.000000e+00 1.335086e-04 ; 0.475473 -1.335086e-04 1.467551e-02 2.516821e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 790 - CB_Lyso_99 CB_Lyso_102 1 6.972314e-03 8.532987e-05 ; 0.480051 1.424272e-01 2.774990e-01 1.739646e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 770 791 - CB_Lyso_99 CG_Lyso_102 1 0.000000e+00 1.079741e-04 ; 0.467136 -1.079741e-04 4.535748e-02 1.869987e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 770 792 - CB_Lyso_99 SD_Lyso_102 1 0.000000e+00 3.315027e-05 ; 0.423357 -3.315027e-05 2.928372e-02 1.054990e-02 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 770 793 - CB_Lyso_99 CE_Lyso_102 1 0.000000e+00 1.275871e-05 ; 0.390976 -1.275871e-05 1.848264e-02 1.635864e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 794 - CB_Lyso_99 CB_Lyso_103 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.036514e-02 3.231560e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 799 - CB_Lyso_99 CG1_Lyso_103 1 0.000000e+00 9.920946e-06 ; 0.382865 -9.920946e-06 1.176023e-03 3.259525e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 800 - CB_Lyso_99 CG2_Lyso_103 1 6.317098e-03 7.109843e-05 ; 0.473395 1.403186e-01 7.061803e-02 4.612347e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 801 - CB_Lyso_99 CB_Lyso_111 1 8.019654e-03 1.319812e-04 ; 0.504343 1.218257e-01 1.437188e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 858 - CB_Lyso_99 CG1_Lyso_111 1 7.868664e-03 7.057201e-05 ; 0.455815 2.193358e-01 9.571678e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 859 - CB_Lyso_99 CG2_Lyso_111 1 3.083903e-03 1.735497e-05 ; 0.421749 1.369991e-01 1.930425e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 860 - CB_Lyso_99 CB_Lyso_118 1 0.000000e+00 1.392288e-05 ; 0.393832 -1.392288e-05 3.386325e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 770 906 - CB_Lyso_99 CG_Lyso_118 1 4.715189e-03 4.357437e-05 ; 0.458095 1.275578e-01 1.606649e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 907 - CB_Lyso_99 CD1_Lyso_118 1 1.237644e-03 3.275893e-06 ; 0.371925 1.168965e-01 1.305828e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 908 - CB_Lyso_99 CD2_Lyso_118 1 1.732154e-03 4.893325e-06 ; 0.375984 1.532882e-01 2.649812e-02 2.499075e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 909 - CB_Lyso_99 CG_Lyso_121 1 0.000000e+00 4.701323e-05 ; 0.435865 -4.701323e-05 2.057500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 770 934 - CB_Lyso_99 CD1_Lyso_121 1 5.822323e-03 6.142364e-05 ; 0.468317 1.379739e-01 1.967367e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 770 935 - C_Lyso_99 CG1_Lyso_100 1 0.000000e+00 2.231498e-05 ; 0.409622 -2.231498e-05 9.999987e-01 9.997326e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 771 776 - C_Lyso_99 CG2_Lyso_100 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.655327e-01 9.810344e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 777 - C_Lyso_99 CD_Lyso_100 1 0.000000e+00 1.360434e-05 ; 0.393073 -1.360434e-05 4.382370e-01 3.543470e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 778 - C_Lyso_99 O_Lyso_100 1 0.000000e+00 4.059617e-06 ; 0.355392 -4.059617e-06 9.999956e-01 9.445329e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 771 780 - C_Lyso_99 N_Lyso_101 1 0.000000e+00 1.000013e-06 ; 0.316228 -1.000013e-06 9.999938e-01 9.871627e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 771 781 - C_Lyso_99 CA_Lyso_101 1 0.000000e+00 4.225226e-06 ; 0.356578 -4.225226e-06 1.000000e+00 8.937110e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 771 782 - C_Lyso_99 CB_Lyso_101 1 0.000000e+00 1.128891e-05 ; 0.387009 -1.128891e-05 8.392219e-01 2.461309e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 771 783 - C_Lyso_99 C_Lyso_101 1 2.723092e-03 1.210805e-05 ; 0.405510 1.531054e-01 9.944761e-01 5.065426e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 771 787 - C_Lyso_99 N_Lyso_102 1 1.658264e-03 2.505899e-06 ; 0.338754 2.743366e-01 1.000000e+00 4.821937e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 771 789 - C_Lyso_99 CA_Lyso_102 1 4.149074e-03 1.736474e-05 ; 0.401439 2.478415e-01 1.000000e+00 8.071850e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 771 790 - C_Lyso_99 CB_Lyso_102 1 3.418672e-03 1.102596e-05 ; 0.384379 2.649955e-01 9.999215e-01 5.781930e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 771 791 - C_Lyso_99 CG_Lyso_102 1 6.133013e-03 3.969637e-05 ; 0.431697 2.368847e-01 6.148795e-01 6.141767e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 771 792 - C_Lyso_99 SD_Lyso_102 1 2.401952e-03 1.418626e-05 ; 0.425158 1.016718e-01 9.712107e-03 8.037525e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 771 793 - C_Lyso_99 CE_Lyso_102 1 0.000000e+00 4.240755e-05 ; 0.432136 -4.240755e-05 1.298057e-02 5.055192e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 794 - C_Lyso_99 C_Lyso_102 1 7.765875e-03 4.663165e-05 ; 0.426332 3.233256e-01 7.230760e-01 6.580075e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 771 795 - C_Lyso_99 N_Lyso_103 1 3.325159e-03 8.133183e-06 ; 0.367064 3.398633e-01 9.973447e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 771 797 - C_Lyso_99 CA_Lyso_103 1 1.158033e-02 9.870093e-05 ; 0.451960 3.396728e-01 9.936568e-01 4.029550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 771 798 - C_Lyso_99 CB_Lyso_103 1 7.145730e-03 3.755181e-05 ; 0.416963 3.399400e-01 9.988344e-01 1.044745e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 771 799 - C_Lyso_99 CG1_Lyso_103 1 5.373383e-03 2.837427e-05 ; 0.417298 2.543964e-01 1.892672e-01 7.571900e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 800 - C_Lyso_99 CG2_Lyso_103 1 5.216258e-03 2.030547e-05 ; 0.396621 3.350001e-01 9.073516e-01 5.001450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 801 - C_Lyso_99 CB_Lyso_111 1 3.763840e-03 4.781012e-05 ; 0.483038 7.407686e-02 5.679017e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 771 858 - C_Lyso_99 CG1_Lyso_111 1 2.973878e-03 1.850142e-05 ; 0.428858 1.195036e-01 1.373736e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 859 - C_Lyso_99 CG2_Lyso_111 1 3.908497e-03 2.616114e-05 ; 0.434118 1.459832e-01 2.298921e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 860 - C_Lyso_99 CD1_Lyso_118 1 0.000000e+00 7.004842e-06 ; 0.371920 -7.004842e-06 5.549750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 908 - C_Lyso_99 CD2_Lyso_118 1 0.000000e+00 8.268640e-06 ; 0.377097 -8.268640e-06 9.472500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 771 909 - O_Lyso_99 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 772 - O_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.550466e-05 ; 0.414208 -2.550466e-05 1.000000e+00 9.999995e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 775 - O_Lyso_99 CG1_Lyso_100 1 0.000000e+00 3.442075e-05 ; 0.424686 -3.442075e-05 3.721340e-01 5.087126e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 772 776 - O_Lyso_99 CG2_Lyso_100 1 0.000000e+00 4.158851e-06 ; 0.356107 -4.158851e-06 1.462600e-04 2.469822e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 777 - O_Lyso_99 CD_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.533766e-02 1.315917e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 778 - O_Lyso_99 C_Lyso_100 1 0.000000e+00 4.689602e-07 ; 0.296889 -4.689602e-07 1.000000e+00 9.967246e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 772 779 - O_Lyso_99 O_Lyso_100 1 0.000000e+00 2.139205e-06 ; 0.336916 -2.139205e-06 9.999963e-01 9.503900e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 772 780 - O_Lyso_99 N_Lyso_101 1 0.000000e+00 1.757548e-06 ; 0.331443 -1.757548e-06 9.998656e-01 8.048156e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 772 781 - O_Lyso_99 CA_Lyso_101 1 0.000000e+00 3.917394e-06 ; 0.354337 -3.917394e-06 9.995389e-01 6.293227e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 782 - O_Lyso_99 CB_Lyso_101 1 0.000000e+00 3.880197e-05 ; 0.428948 -3.880197e-05 1.567998e-02 2.420015e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 772 783 - O_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 785 - O_Lyso_99 C_Lyso_101 1 1.460764e-03 3.018353e-06 ; 0.356888 1.767380e-01 9.672583e-01 3.111620e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 772 787 - O_Lyso_99 O_Lyso_101 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.685548e-01 1.216060e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 772 788 - O_Lyso_99 N_Lyso_102 1 4.830823e-04 2.196584e-07 ; 0.277303 2.656039e-01 9.999323e-01 5.713990e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 772 789 - O_Lyso_99 CA_Lyso_102 1 9.955695e-04 1.058105e-06 ; 0.319455 2.341824e-01 9.999976e-01 1.052745e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 790 - O_Lyso_99 CB_Lyso_102 1 8.874156e-04 7.714514e-07 ; 0.308932 2.552028e-01 1.000000e+00 6.995300e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 772 791 - O_Lyso_99 CG_Lyso_102 1 1.680120e-03 3.120450e-06 ; 0.350601 2.261537e-01 6.855613e-01 8.436720e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 772 792 - O_Lyso_99 CE_Lyso_102 1 0.000000e+00 7.528883e-06 ; 0.374163 -7.528883e-06 5.705735e-03 7.892890e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 794 - O_Lyso_99 C_Lyso_102 1 1.734224e-03 2.211636e-06 ; 0.329307 3.399669e-01 9.993559e-01 9.881075e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 772 795 - O_Lyso_99 O_Lyso_102 1 5.550653e-03 3.622878e-05 ; 0.432300 2.126055e-01 6.169262e-01 9.880407e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 772 796 - O_Lyso_99 N_Lyso_103 1 4.012520e-04 1.183847e-07 ; 0.258016 3.400000e-01 1.000000e+00 2.499800e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 772 797 - O_Lyso_99 CA_Lyso_103 1 2.383960e-03 4.178874e-06 ; 0.347238 3.399999e-01 9.999972e-01 1.329602e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 798 - O_Lyso_99 CB_Lyso_103 1 1.448823e-03 1.607458e-06 ; 0.321752 3.264605e-01 9.999922e-01 1.749970e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 799 - O_Lyso_99 CG1_Lyso_103 1 1.436501e-03 1.935381e-06 ; 0.332336 2.665541e-01 2.477681e-01 1.389920e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 800 - O_Lyso_99 CG2_Lyso_103 1 1.152291e-03 9.874824e-07 ; 0.308197 3.361515e-01 9.278961e-01 1.013187e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 801 - O_Lyso_99 C_Lyso_103 1 0.000000e+00 1.225400e-06 ; 0.321630 -1.225400e-06 5.561250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 772 802 - O_Lyso_99 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 803 - O_Lyso_99 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 814 - O_Lyso_99 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 820 - O_Lyso_99 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 823 - O_Lyso_99 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 831 - O_Lyso_99 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 835 - O_Lyso_99 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 841 - O_Lyso_99 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 842 - O_Lyso_99 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 844 - O_Lyso_99 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 851 - O_Lyso_99 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 855 - O_Lyso_99 CA_Lyso_111 1 0.000000e+00 6.984453e-06 ; 0.371830 -6.984453e-06 1.484750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 857 - O_Lyso_99 CB_Lyso_111 1 4.468163e-03 2.737301e-05 ; 0.427759 1.823373e-01 4.661596e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 772 858 - O_Lyso_99 CG1_Lyso_111 1 1.688208e-03 3.555678e-06 ; 0.358027 2.003869e-01 6.621625e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 859 - O_Lyso_99 CG2_Lyso_111 1 3.149874e-03 9.301896e-06 ; 0.378774 2.666582e-01 2.402299e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 772 860 - O_Lyso_99 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 862 - O_Lyso_99 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 867 - O_Lyso_99 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 871 - O_Lyso_99 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 882 - O_Lyso_99 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 889 - O_Lyso_99 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 894 - O_Lyso_99 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 897 - O_Lyso_99 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 903 - O_Lyso_99 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 911 - O_Lyso_99 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 922 - O_Lyso_99 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 930 - O_Lyso_99 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 938 - O_Lyso_99 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 944 - O_Lyso_99 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 947 - O_Lyso_99 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 953 - O_Lyso_99 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 956 - O_Lyso_99 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 965 - O_Lyso_99 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 976 - O_Lyso_99 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 990 - O_Lyso_99 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 995 - O_Lyso_99 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 996 - O_Lyso_99 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 998 - O_Lyso_99 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1004 - O_Lyso_99 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1005 - O_Lyso_99 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1007 - O_Lyso_99 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1012 - O_Lyso_99 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1017 - O_Lyso_99 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1024 - O_Lyso_99 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1029 - O_Lyso_99 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1032 - O_Lyso_99 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1040 - O_Lyso_99 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1045 - O_Lyso_99 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1054 - O_Lyso_99 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1060 - O_Lyso_99 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1071 - O_Lyso_99 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1085 - O_Lyso_99 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1097 - O_Lyso_99 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1102 - O_Lyso_99 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1105 - O_Lyso_99 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1111 - O_Lyso_99 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1114 - O_Lyso_99 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1121 - O_Lyso_99 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1128 - O_Lyso_99 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1133 - O_Lyso_99 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1136 - O_Lyso_99 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1147 - O_Lyso_99 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1152 - O_Lyso_99 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1161 - O_Lyso_99 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1172 - O_Lyso_99 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1179 - O_Lyso_99 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1187 - O_Lyso_99 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1194 - O_Lyso_99 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1201 - O_Lyso_99 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1206 - O_Lyso_99 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1217 - O_Lyso_99 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1224 - O_Lyso_99 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1228 - O_Lyso_99 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1235 - O_Lyso_99 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1249 - O_Lyso_99 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1254 - O_Lyso_99 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1255 - O_Lyso_99 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1257 - O_Lyso_99 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1262 - O_Lyso_99 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 772 1274 - O_Lyso_99 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1283 - O_Lyso_99 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 772 1284 - N_Lyso_100 CD_Lyso_100 1 0.000000e+00 5.701207e-06 ; 0.365592 -5.701207e-06 9.994630e-01 9.415141e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 773 778 - N_Lyso_100 CA_Lyso_101 1 0.000000e+00 3.975551e-06 ; 0.354772 -3.975551e-06 9.999981e-01 9.999976e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 773 782 - N_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.938880e-06 ; 0.361245 -4.938880e-06 7.559824e-01 2.164391e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 773 783 - N_Lyso_100 C_Lyso_101 1 2.328897e-03 1.168928e-05 ; 0.413783 1.159986e-01 3.980498e-01 4.171830e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 773 787 - N_Lyso_100 N_Lyso_102 1 3.864941e-03 1.244292e-05 ; 0.384264 3.001257e-01 7.519721e-01 2.196007e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 773 789 - N_Lyso_100 CA_Lyso_102 1 1.334362e-02 1.395047e-04 ; 0.467612 3.190791e-01 6.657677e-01 1.043007e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 773 790 - N_Lyso_100 CB_Lyso_102 1 4.677749e-03 3.694979e-05 ; 0.446268 1.480478e-01 2.393091e-02 4.770400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 773 791 - N_Lyso_100 CG_Lyso_102 1 0.000000e+00 4.014587e-06 ; 0.355061 -4.014587e-06 7.316325e-04 1.289000e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 773 792 - N_Lyso_100 N_Lyso_103 1 2.524351e-03 9.966761e-06 ; 0.397558 1.598400e-01 3.009847e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 773 797 - N_Lyso_100 CA_Lyso_103 1 1.171039e-02 1.323630e-04 ; 0.473732 2.590096e-01 2.070304e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 773 798 - N_Lyso_100 CB_Lyso_103 1 9.571005e-03 6.893940e-05 ; 0.439459 3.321908e-01 8.591152e-01 6.697000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 773 799 - N_Lyso_100 CG1_Lyso_103 1 3.615298e-03 1.657962e-05 ; 0.407604 1.970850e-01 6.209830e-02 4.964675e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 773 800 - N_Lyso_100 CG2_Lyso_103 1 5.391822e-03 2.503177e-05 ; 0.408438 2.903485e-01 3.807956e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 773 801 - CA_Lyso_100 CB_Lyso_101 1 0.000000e+00 5.014558e-05 ; 0.438214 -5.014558e-05 1.000000e+00 9.999941e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 774 783 - CA_Lyso_100 C_Lyso_101 1 0.000000e+00 8.323059e-06 ; 0.377303 -8.323059e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 787 - CA_Lyso_100 O_Lyso_101 1 0.000000e+00 4.250094e-05 ; 0.432215 -4.250094e-05 1.434201e-01 7.250941e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 774 788 - CA_Lyso_100 N_Lyso_102 1 0.000000e+00 2.594648e-06 ; 0.342379 -2.594648e-06 9.999983e-01 3.880067e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 774 789 - CA_Lyso_100 CA_Lyso_102 1 0.000000e+00 1.700910e-05 ; 0.400458 -1.700910e-05 1.000000e+00 3.646397e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 774 790 - CA_Lyso_100 CB_Lyso_102 1 1.005418e-02 2.069857e-04 ; 0.523519 1.220936e-01 8.146964e-01 7.584252e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 774 791 - CA_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.869467e-05 ; 0.403624 -1.869467e-05 3.958460e-03 1.033849e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 774 792 - CA_Lyso_100 C_Lyso_102 1 1.087072e-02 1.334227e-04 ; 0.480281 2.214251e-01 9.349026e-01 1.261323e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 795 - CA_Lyso_100 N_Lyso_103 1 5.169046e-03 2.006102e-05 ; 0.396421 3.329720e-01 9.999961e-01 1.541850e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 774 797 - CA_Lyso_100 CA_Lyso_103 1 7.947914e-03 6.032030e-05 ; 0.443304 2.618079e-01 9.999995e-01 6.152135e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 774 798 - CA_Lyso_100 CB_Lyso_103 1 3.237496e-03 1.114986e-05 ; 0.388606 2.350115e-01 9.999964e-01 1.035907e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 774 799 - CA_Lyso_100 CG1_Lyso_103 1 3.442476e-03 1.256137e-05 ; 0.392369 2.358547e-01 9.665540e-01 9.849805e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 774 800 - CA_Lyso_100 CG2_Lyso_103 1 2.105168e-03 4.794589e-06 ; 0.362725 2.310799e-01 9.398249e-01 1.050926e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 774 801 - CA_Lyso_100 C_Lyso_103 1 1.760461e-02 2.408916e-04 ; 0.489064 3.216408e-01 6.997720e-01 2.501775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 802 - CA_Lyso_100 N_Lyso_104 1 1.138356e-02 9.562771e-05 ; 0.450870 3.387759e-01 9.764777e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 774 804 - CA_Lyso_100 CA_Lyso_104 1 3.521606e-02 9.159881e-04 ; 0.544325 3.384791e-01 9.708577e-01 3.663500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 774 805 - CA_Lyso_100 CB_Lyso_104 1 2.383769e-02 4.269414e-04 ; 0.511506 3.327363e-01 8.682760e-01 2.490725e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 774 806 - CA_Lyso_100 CG_Lyso_104 1 1.323138e-02 1.791083e-04 ; 0.488186 2.443624e-01 1.557178e-01 1.792250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 807 - CA_Lyso_100 CD1_Lyso_104 1 9.884408e-03 8.392400e-05 ; 0.451671 2.910416e-01 3.859629e-01 8.765275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 808 - CA_Lyso_100 CD2_Lyso_104 1 9.884408e-03 8.392400e-05 ; 0.451671 2.910416e-01 3.859629e-01 8.765275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 809 - CA_Lyso_100 CE1_Lyso_104 1 1.154091e-02 1.399044e-04 ; 0.479290 2.380067e-01 1.829387e-01 1.787860e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 810 - CA_Lyso_100 CE2_Lyso_104 1 1.154091e-02 1.399044e-04 ; 0.479290 2.380067e-01 1.829387e-01 1.787860e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 811 - CA_Lyso_100 CZ_Lyso_104 1 6.227851e-03 8.430414e-05 ; 0.488186 1.150185e-01 1.454617e-02 1.553872e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 774 812 - CA_Lyso_100 CB_Lyso_111 1 0.000000e+00 9.478183e-05 ; 0.462091 -9.478183e-05 7.056750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 774 858 - CA_Lyso_100 CG1_Lyso_111 1 0.000000e+00 3.279123e-05 ; 0.422973 -3.279123e-05 1.080475e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 774 859 - CA_Lyso_100 CG2_Lyso_111 1 0.000000e+00 3.237990e-05 ; 0.422529 -3.237990e-05 1.211625e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 774 860 - CB_Lyso_100 CA_Lyso_101 1 0.000000e+00 5.385993e-05 ; 0.440831 -5.385993e-05 1.000000e+00 9.999925e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 775 782 - CB_Lyso_100 CB_Lyso_101 1 0.000000e+00 2.866696e-05 ; 0.418262 -2.866696e-05 9.998496e-01 9.106407e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 775 783 - CB_Lyso_100 C_Lyso_101 1 0.000000e+00 3.779927e-05 ; 0.428013 -3.779927e-05 7.413374e-01 7.530544e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 787 - CB_Lyso_100 N_Lyso_102 1 0.000000e+00 5.535820e-06 ; 0.364697 -5.535820e-06 2.105490e-03 1.072786e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 775 789 - CB_Lyso_100 CA_Lyso_102 1 0.000000e+00 5.318327e-05 ; 0.440367 -5.318327e-05 1.647860e-03 1.816011e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 775 790 - CB_Lyso_100 N_Lyso_103 1 0.000000e+00 8.044292e-06 ; 0.376233 -8.044292e-06 2.085982e-03 3.141942e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 775 797 - CB_Lyso_100 CA_Lyso_103 1 2.247468e-02 6.449463e-04 ; 0.553314 1.957958e-01 7.725735e-01 1.715694e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 775 798 - CB_Lyso_100 CB_Lyso_103 1 1.180969e-02 1.698092e-04 ; 0.493121 2.053315e-01 9.933111e-01 1.832551e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 775 799 - CB_Lyso_100 CG1_Lyso_103 1 4.813086e-03 4.094704e-05 ; 0.451821 1.414376e-01 2.414205e-01 1.542875e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 775 800 - CB_Lyso_100 CG2_Lyso_103 1 4.920167e-03 3.557741e-05 ; 0.439743 1.701082e-01 3.597804e-01 1.316648e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 775 801 - CB_Lyso_100 N_Lyso_104 1 0.000000e+00 1.128806e-05 ; 0.387007 -1.128806e-05 5.263250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 775 804 - CB_Lyso_100 CA_Lyso_104 1 1.917489e-02 6.692204e-04 ; 0.571662 1.373525e-01 1.943735e-02 5.118125e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 775 805 - CB_Lyso_100 CB_Lyso_104 1 2.179451e-02 4.784133e-04 ; 0.529147 2.482167e-01 1.678370e-01 1.134140e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 775 806 - CB_Lyso_100 CG_Lyso_104 1 1.073090e-02 1.526026e-04 ; 0.492214 1.886471e-01 5.270126e-02 4.951775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 807 - CB_Lyso_100 CD1_Lyso_104 1 9.335371e-03 7.727143e-05 ; 0.449760 2.819578e-01 3.840676e-01 1.596862e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 808 - CB_Lyso_100 CD2_Lyso_104 1 9.335371e-03 7.727143e-05 ; 0.449760 2.819578e-01 3.840676e-01 1.596862e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 809 - CB_Lyso_100 CE1_Lyso_104 1 7.627117e-03 6.655531e-05 ; 0.453736 2.185134e-01 3.199559e-01 4.568140e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 810 - CB_Lyso_100 CE2_Lyso_104 1 7.627117e-03 6.655531e-05 ; 0.453736 2.185134e-01 3.199559e-01 4.568140e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 811 - CB_Lyso_100 CZ_Lyso_104 1 6.829234e-03 7.586205e-05 ; 0.472363 1.536949e-01 9.105631e-02 4.585148e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 775 812 -CG1_Lyso_100 O_Lyso_100 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.812192e-01 9.793143e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 776 780 -CG1_Lyso_100 N_Lyso_101 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.989698e-01 9.855134e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 776 781 -CG1_Lyso_100 CA_Lyso_101 1 0.000000e+00 4.277163e-04 ; 0.523918 -4.277163e-04 3.789511e-01 6.789751e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 776 782 -CG1_Lyso_100 CB_Lyso_101 1 0.000000e+00 2.036976e-05 ; 0.406520 -2.036976e-05 7.969750e-05 1.350711e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 776 783 -CG1_Lyso_100 CA_Lyso_103 1 0.000000e+00 8.729292e-05 ; 0.458932 -8.729292e-05 5.312087e-03 1.005856e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 776 798 -CG1_Lyso_100 CB_Lyso_103 1 1.254167e-02 1.949560e-04 ; 0.499571 2.017040e-01 5.514937e-01 1.091807e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 776 799 -CG1_Lyso_100 CG1_Lyso_103 1 3.945576e-03 2.977653e-05 ; 0.442888 1.307034e-01 1.112369e-01 8.759030e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 776 800 -CG1_Lyso_100 CG2_Lyso_103 1 4.670007e-03 3.328096e-05 ; 0.438679 1.638247e-01 2.156858e-01 8.919050e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 776 801 -CG1_Lyso_100 N_Lyso_104 1 0.000000e+00 5.245198e-06 ; 0.363061 -5.245198e-06 8.000000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 776 804 -CG1_Lyso_100 CA_Lyso_104 1 0.000000e+00 3.739359e-05 ; 0.427628 -3.739359e-05 4.217750e-04 6.178025e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 776 805 -CG1_Lyso_100 CB_Lyso_104 1 0.000000e+00 1.803207e-05 ; 0.402412 -1.803207e-05 4.430150e-04 9.011125e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 776 806 -CG1_Lyso_100 CG_Lyso_104 1 0.000000e+00 6.472003e-06 ; 0.369476 -6.472003e-06 1.164435e-03 7.950800e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 776 807 -CG1_Lyso_100 CZ_Lyso_104 1 0.000000e+00 6.898730e-06 ; 0.371447 -6.898730e-06 1.930555e-03 3.480992e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 776 812 -CG2_Lyso_100 O_Lyso_100 1 0.000000e+00 2.443935e-06 ; 0.340675 -2.443935e-06 1.000000e+00 9.382293e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 777 780 -CG2_Lyso_100 N_Lyso_101 1 0.000000e+00 6.372911e-06 ; 0.369002 -6.372911e-06 9.999627e-01 9.881749e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 777 781 -CG2_Lyso_100 CA_Lyso_101 1 0.000000e+00 3.374417e-05 ; 0.423984 -3.374417e-05 9.998444e-01 8.349846e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 777 782 -CG2_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.994272e-05 ; 0.438066 -4.994272e-05 2.179228e-01 2.350165e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 777 783 -CG2_Lyso_100 C_Lyso_101 1 0.000000e+00 7.227239e-06 ; 0.372890 -7.227239e-06 9.279000e-05 4.057806e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 787 -CG2_Lyso_100 CA_Lyso_103 1 0.000000e+00 9.680815e-05 ; 0.462906 -9.680815e-05 4.953975e-02 2.189601e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 777 798 -CG2_Lyso_100 CB_Lyso_103 1 9.073322e-03 1.228814e-04 ; 0.488225 1.674890e-01 5.979355e-01 2.302532e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 777 799 -CG2_Lyso_100 CG1_Lyso_103 1 2.575077e-03 1.558175e-05 ; 0.426879 1.063908e-01 1.268898e-01 1.603076e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 777 800 -CG2_Lyso_100 CG2_Lyso_103 1 2.508423e-03 1.379546e-05 ; 0.420135 1.140264e-01 1.470629e-01 1.601577e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 777 801 -CG2_Lyso_100 CA_Lyso_104 1 1.894257e-02 3.683495e-04 ; 0.518565 2.435328e-01 1.532261e-01 7.520775e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 777 805 -CG2_Lyso_100 CB_Lyso_104 1 1.317972e-02 1.380639e-04 ; 0.467766 3.145373e-01 6.094906e-01 1.165167e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 777 806 -CG2_Lyso_100 CG_Lyso_104 1 7.237944e-03 4.137137e-05 ; 0.422845 3.165706e-01 6.340715e-01 5.669950e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 807 -CG2_Lyso_100 CD1_Lyso_104 1 1.549906e-03 2.230994e-06 ; 0.336020 2.691861e-01 4.725363e-01 2.518562e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 808 -CG2_Lyso_100 CD2_Lyso_104 1 1.549906e-03 2.230994e-06 ; 0.336020 2.691861e-01 4.725363e-01 2.518562e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 809 -CG2_Lyso_100 CE1_Lyso_104 1 9.751580e-04 1.038321e-06 ; 0.319553 2.289594e-01 4.658603e-01 5.428610e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 810 -CG2_Lyso_100 CE2_Lyso_104 1 9.751580e-04 1.038321e-06 ; 0.319553 2.289594e-01 4.658603e-01 5.428610e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 811 -CG2_Lyso_100 CZ_Lyso_104 1 1.874069e-03 3.797856e-06 ; 0.355734 2.311920e-01 5.040794e-01 5.624412e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 777 812 - CD_Lyso_100 C_Lyso_100 1 0.000000e+00 2.137460e-05 ; 0.408155 -2.137460e-05 8.579642e-01 9.515242e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 779 - CD_Lyso_100 O_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.633107e-01 2.339027e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 778 780 - CD_Lyso_100 N_Lyso_101 1 0.000000e+00 5.692689e-06 ; 0.365547 -5.692689e-06 4.714375e-04 2.418660e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 778 781 - CD_Lyso_100 CA_Lyso_101 1 0.000000e+00 3.520566e-05 ; 0.425485 -3.520566e-05 4.237250e-05 1.623587e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 778 782 - CD_Lyso_100 N_Lyso_103 1 0.000000e+00 5.521462e-06 ; 0.364618 -5.521462e-06 1.660000e-06 7.216200e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 778 797 - CD_Lyso_100 CA_Lyso_103 1 7.860046e-03 1.369928e-04 ; 0.509189 1.127438e-01 7.070681e-02 7.894737e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 778 798 - CD_Lyso_100 CB_Lyso_103 1 4.278228e-03 2.434808e-05 ; 0.422539 1.879330e-01 4.222198e-01 1.092547e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 778 799 - CD_Lyso_100 CG1_Lyso_103 1 1.850452e-03 4.922543e-06 ; 0.372236 1.739027e-01 2.498494e-01 8.493097e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 778 800 - CD_Lyso_100 CG2_Lyso_103 1 1.557974e-03 3.678447e-06 ; 0.364909 1.649666e-01 2.592860e-01 1.048655e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 778 801 - CD_Lyso_100 N_Lyso_104 1 0.000000e+00 4.690050e-06 ; 0.359693 -4.690050e-06 1.231500e-05 9.948800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 778 804 - CD_Lyso_100 CA_Lyso_104 1 0.000000e+00 3.174553e-05 ; 0.421833 -3.174553e-05 2.079625e-04 1.934535e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 778 805 - CD_Lyso_100 CB_Lyso_104 1 0.000000e+00 1.628415e-05 ; 0.399007 -1.628415e-05 1.722700e-04 2.652887e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 778 806 - CD_Lyso_100 CG_Lyso_104 1 0.000000e+00 6.535660e-06 ; 0.369778 -6.535660e-06 1.804925e-04 2.268982e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 807 - CD_Lyso_100 CD1_Lyso_104 1 0.000000e+00 3.304741e-05 ; 0.423248 -3.304741e-05 1.010222e-02 3.146568e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 808 - CD_Lyso_100 CD2_Lyso_104 1 0.000000e+00 3.304741e-05 ; 0.423248 -3.304741e-05 1.010222e-02 3.146568e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 809 - CD_Lyso_100 CE1_Lyso_104 1 0.000000e+00 2.513928e-05 ; 0.413710 -2.513928e-05 1.662338e-02 5.095200e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 810 - CD_Lyso_100 CE2_Lyso_104 1 0.000000e+00 2.513928e-05 ; 0.413710 -2.513928e-05 1.662338e-02 5.095200e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 811 - CD_Lyso_100 CZ_Lyso_104 1 0.000000e+00 4.123694e-06 ; 0.355856 -4.123694e-06 4.863167e-03 7.105985e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 778 812 - C_Lyso_100 CG_Lyso_101 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.505926e-01 9.454613e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 784 - C_Lyso_100 ND2_Lyso_101 1 0.000000e+00 6.867815e-06 ; 0.371308 -6.867815e-06 4.017500e-06 5.024396e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 779 786 - C_Lyso_100 O_Lyso_101 1 0.000000e+00 3.847668e-06 ; 0.353807 -3.847668e-06 9.999961e-01 9.254769e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 779 788 - C_Lyso_100 N_Lyso_102 1 0.000000e+00 5.728726e-07 ; 0.301883 -5.728726e-07 1.000000e+00 9.379171e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 779 789 - C_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.002793e-06 ; 0.346572 -3.002793e-06 1.000000e+00 7.375268e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 779 790 - C_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.217747e-05 ; 0.389460 -1.217747e-05 5.986562e-01 1.651910e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 779 791 - C_Lyso_100 CG_Lyso_102 1 0.000000e+00 6.317788e-06 ; 0.368734 -6.317788e-06 5.654600e-04 1.532552e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 779 792 - C_Lyso_100 C_Lyso_102 1 3.335406e-03 1.371507e-05 ; 0.400259 2.027867e-01 9.991883e-01 1.936910e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 795 - C_Lyso_100 N_Lyso_103 1 1.921051e-03 2.713557e-06 ; 0.334965 3.400000e-01 1.000000e+00 1.002107e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 779 797 - C_Lyso_100 CA_Lyso_103 1 4.776240e-03 1.864880e-05 ; 0.396821 3.058167e-01 9.999987e-01 2.614390e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 779 798 - C_Lyso_100 CB_Lyso_103 1 3.747012e-03 1.231666e-05 ; 0.385598 2.849819e-01 9.999981e-01 3.920315e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 779 799 - C_Lyso_100 CG1_Lyso_103 1 2.566595e-03 7.990257e-06 ; 0.382121 2.061075e-01 2.733129e-01 4.966812e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 779 800 - C_Lyso_100 CG2_Lyso_103 1 2.457067e-03 6.356808e-06 ; 0.370513 2.374297e-01 5.673951e-01 5.607727e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 779 801 - C_Lyso_100 C_Lyso_103 1 7.575672e-03 4.296296e-05 ; 0.422291 3.339551e-01 8.891008e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 802 - C_Lyso_100 N_Lyso_104 1 2.944869e-03 6.376781e-06 ; 0.359685 3.399934e-01 9.998721e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 779 804 - C_Lyso_100 CA_Lyso_104 1 1.009596e-02 7.495293e-05 ; 0.441679 3.399748e-01 9.995101e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 779 805 - C_Lyso_100 CB_Lyso_104 1 5.503988e-03 2.228116e-05 ; 0.399218 3.399046e-01 9.981474e-01 4.445000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 779 806 - C_Lyso_100 CG_Lyso_104 1 5.964359e-03 2.913880e-05 ; 0.411925 3.052080e-01 5.083708e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 807 - C_Lyso_100 CD1_Lyso_104 1 3.106397e-03 8.251726e-06 ; 0.372147 2.923540e-01 3.959394e-01 1.185375e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 808 - C_Lyso_100 CD2_Lyso_104 1 3.106397e-03 8.251726e-06 ; 0.372147 2.923540e-01 3.959394e-01 1.185375e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 809 - C_Lyso_100 CE1_Lyso_104 1 4.320980e-03 2.106247e-05 ; 0.411770 2.216130e-01 1.000504e-01 2.218325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 810 - C_Lyso_100 CE2_Lyso_104 1 4.320980e-03 2.106247e-05 ; 0.411770 2.216130e-01 1.000504e-01 2.218325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 779 811 - O_Lyso_100 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 780 - O_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999949e-01 9.999529e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 780 783 - O_Lyso_100 OD1_Lyso_101 1 0.000000e+00 8.616839e-06 ; 0.378395 -8.616839e-06 1.063697e-03 5.004275e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 780 785 - O_Lyso_100 C_Lyso_101 1 0.000000e+00 3.842981e-07 ; 0.292004 -3.842981e-07 1.000000e+00 9.798139e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 787 - O_Lyso_100 O_Lyso_101 1 0.000000e+00 2.298108e-06 ; 0.338933 -2.298108e-06 1.000000e+00 8.702173e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 780 788 - O_Lyso_100 N_Lyso_102 1 0.000000e+00 1.352524e-06 ; 0.324286 -1.352524e-06 1.000000e+00 5.968270e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 780 789 - O_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.085344e-06 ; 0.347356 -3.085344e-06 9.999926e-01 4.511923e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 780 790 - O_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.920391e-06 ; 0.333900 -1.920391e-06 3.782785e-03 1.868301e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 780 791 - O_Lyso_100 C_Lyso_102 1 1.507679e-03 2.645597e-06 ; 0.347298 2.147999e-01 9.971019e-01 1.530206e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 795 - O_Lyso_100 O_Lyso_102 1 3.137723e-03 1.865285e-05 ; 0.425620 1.319545e-01 7.519510e-01 5.778714e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 780 796 - O_Lyso_100 N_Lyso_103 1 4.989856e-04 2.073456e-07 ; 0.273171 3.002072e-01 9.999974e-01 2.915695e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 780 797 - O_Lyso_100 CA_Lyso_103 1 9.934599e-04 9.669303e-07 ; 0.314804 2.551793e-01 9.999948e-01 6.998460e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 780 798 - O_Lyso_100 CB_Lyso_103 1 9.838420e-04 9.649912e-07 ; 0.315210 2.507653e-01 9.999950e-01 7.625697e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 780 799 - O_Lyso_100 CG1_Lyso_103 1 9.822746e-04 1.058081e-06 ; 0.320170 2.279748e-01 6.758261e-01 8.027552e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 780 800 - O_Lyso_100 CG2_Lyso_103 1 6.268573e-04 4.427501e-07 ; 0.298423 2.218803e-01 5.525456e-01 7.388970e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 780 801 - O_Lyso_100 C_Lyso_103 1 1.497759e-03 1.649479e-06 ; 0.321354 3.399988e-01 9.999767e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 802 - O_Lyso_100 O_Lyso_103 1 7.089918e-03 4.356602e-05 ; 0.427974 2.884527e-01 8.439977e-01 3.092800e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 780 803 - O_Lyso_100 N_Lyso_104 1 3.255705e-04 7.793836e-08 ; 0.249183 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 780 804 - O_Lyso_100 CA_Lyso_104 1 1.928667e-03 2.735114e-06 ; 0.335186 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 780 805 - O_Lyso_100 CB_Lyso_104 1 1.064725e-03 8.335609e-07 ; 0.303587 3.399989e-01 9.999790e-01 2.496675e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 780 806 - O_Lyso_100 CG_Lyso_104 1 1.515073e-03 1.736074e-06 ; 0.323486 3.305514e-01 8.321592e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 807 - O_Lyso_100 CD1_Lyso_104 1 8.967357e-04 6.720002e-07 ; 0.301382 2.991572e-01 4.519411e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 808 - O_Lyso_100 CD2_Lyso_104 1 8.967357e-04 6.720002e-07 ; 0.301382 2.991572e-01 4.519411e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 809 - O_Lyso_100 CE1_Lyso_104 1 2.538294e-03 6.544911e-06 ; 0.370306 2.461049e-01 1.610844e-01 4.972875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 810 - O_Lyso_100 CE2_Lyso_104 1 2.538294e-03 6.544911e-06 ; 0.370306 2.461049e-01 1.610844e-01 4.972875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 811 - O_Lyso_100 CZ_Lyso_104 1 9.094945e-04 2.781172e-06 ; 0.380982 7.435537e-02 5.709857e-03 7.495100e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 812 - O_Lyso_100 C_Lyso_104 1 0.000000e+00 9.186460e-07 ; 0.314000 -9.186460e-07 6.460725e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 780 813 - O_Lyso_100 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 814 - O_Lyso_100 N_Lyso_105 1 0.000000e+00 9.119055e-07 ; 0.313807 -9.119055e-07 3.502500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 780 815 - O_Lyso_100 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 820 - O_Lyso_100 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 823 - O_Lyso_100 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 831 - O_Lyso_100 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 835 - O_Lyso_100 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 841 - O_Lyso_100 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 842 - O_Lyso_100 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 844 - O_Lyso_100 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 851 - O_Lyso_100 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 855 - O_Lyso_100 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 862 - O_Lyso_100 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 867 - O_Lyso_100 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 871 - O_Lyso_100 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 882 - O_Lyso_100 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 889 - O_Lyso_100 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 894 - O_Lyso_100 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 897 - O_Lyso_100 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 903 - O_Lyso_100 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 911 - O_Lyso_100 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 922 - O_Lyso_100 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 930 - O_Lyso_100 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 938 - O_Lyso_100 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 944 - O_Lyso_100 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 947 - O_Lyso_100 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 953 - O_Lyso_100 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 956 - O_Lyso_100 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 965 - O_Lyso_100 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 976 - O_Lyso_100 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 990 - O_Lyso_100 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 995 - O_Lyso_100 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 996 - O_Lyso_100 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 998 - O_Lyso_100 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1004 - O_Lyso_100 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1005 - O_Lyso_100 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1007 - O_Lyso_100 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1012 - O_Lyso_100 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1017 - O_Lyso_100 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1024 - O_Lyso_100 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1029 - O_Lyso_100 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1032 - O_Lyso_100 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1040 - O_Lyso_100 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1045 - O_Lyso_100 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1054 - O_Lyso_100 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1060 - O_Lyso_100 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1071 - O_Lyso_100 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1085 - O_Lyso_100 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1097 - O_Lyso_100 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1102 - O_Lyso_100 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1105 - O_Lyso_100 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1111 - O_Lyso_100 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1114 - O_Lyso_100 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1121 - O_Lyso_100 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1128 - O_Lyso_100 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1133 - O_Lyso_100 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1136 - O_Lyso_100 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1147 - O_Lyso_100 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1152 - O_Lyso_100 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1161 - O_Lyso_100 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1172 - O_Lyso_100 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1179 - O_Lyso_100 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1187 - O_Lyso_100 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1194 - O_Lyso_100 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1201 - O_Lyso_100 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1206 - O_Lyso_100 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1217 - O_Lyso_100 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1224 - O_Lyso_100 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1228 - O_Lyso_100 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1235 - O_Lyso_100 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1249 - O_Lyso_100 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1254 - O_Lyso_100 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1255 - O_Lyso_100 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1257 - O_Lyso_100 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1262 - O_Lyso_100 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 780 1274 - O_Lyso_100 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1283 - O_Lyso_100 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 780 1284 - N_Lyso_101 OD1_Lyso_101 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.563432e-01 7.055817e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 781 785 - N_Lyso_101 ND2_Lyso_101 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 6.361166e-01 8.779239e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 781 786 - N_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.706429e-06 ; 0.352706 -3.706429e-06 1.000000e+00 9.999264e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 781 790 - N_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.436885e-06 ; 0.364149 -5.436885e-06 3.688172e-01 1.837356e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 781 791 - N_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.016946e-06 ; 0.346708 -3.016946e-06 8.527275e-04 1.031545e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 781 792 - N_Lyso_101 C_Lyso_102 1 2.415868e-03 1.223098e-05 ; 0.414379 1.192958e-01 3.674812e-01 3.612263e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 781 795 - N_Lyso_101 N_Lyso_103 1 3.879823e-03 1.278136e-05 ; 0.385740 2.944333e-01 7.174980e-01 2.340587e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 781 797 - N_Lyso_101 CA_Lyso_103 1 1.329382e-02 1.403320e-04 ; 0.468365 3.148349e-01 6.130282e-01 1.102345e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 781 798 - N_Lyso_101 CB_Lyso_103 1 1.095119e-02 1.178197e-04 ; 0.469850 2.544750e-01 2.871003e-01 2.036980e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 781 799 - N_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.798406e-06 ; 0.344542 -2.798406e-06 1.368280e-03 1.564052e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 781 800 - N_Lyso_101 CG2_Lyso_103 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 1.100146e-02 3.848742e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 781 801 - N_Lyso_101 N_Lyso_104 1 2.237803e-03 8.940697e-06 ; 0.398344 1.400272e-01 2.047505e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 781 804 - N_Lyso_101 CA_Lyso_104 1 1.212829e-02 1.370418e-04 ; 0.473706 2.683406e-01 2.482190e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 781 805 - N_Lyso_101 CB_Lyso_104 1 7.568974e-03 4.406983e-05 ; 0.424148 3.249920e-01 7.468909e-01 2.478225e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 781 806 - N_Lyso_101 CG_Lyso_104 1 1.952963e-03 9.603249e-06 ; 0.412370 9.929098e-02 9.272717e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 781 807 - N_Lyso_101 CD1_Lyso_104 1 3.080892e-03 1.055169e-05 ; 0.388247 2.248905e-01 1.066344e-01 2.540275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 781 808 - N_Lyso_101 CD2_Lyso_104 1 3.080892e-03 1.055169e-05 ; 0.388247 2.248905e-01 1.066344e-01 2.540275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 781 809 - CA_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.753376e-05 ; 0.443262 -5.753376e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 791 - CA_Lyso_101 CG_Lyso_102 1 0.000000e+00 7.676287e-05 ; 0.454042 -7.676287e-05 8.142250e-01 8.622662e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 792 - CA_Lyso_101 CE_Lyso_102 1 0.000000e+00 4.785527e-05 ; 0.436510 -4.785527e-05 4.425000e-07 7.425121e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 782 794 - CA_Lyso_101 C_Lyso_102 1 0.000000e+00 9.364214e-06 ; 0.381027 -9.364214e-06 9.999980e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 795 - CA_Lyso_101 O_Lyso_102 1 0.000000e+00 5.267106e-05 ; 0.440012 -5.267106e-05 8.030292e-02 6.983153e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 782 796 - CA_Lyso_101 N_Lyso_103 1 0.000000e+00 3.515717e-06 ; 0.351157 -3.515717e-06 9.999974e-01 4.495890e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 797 - CA_Lyso_101 CA_Lyso_103 1 0.000000e+00 2.304349e-05 ; 0.410720 -2.304349e-05 1.000000e+00 4.256649e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 782 798 - CA_Lyso_101 CB_Lyso_103 1 8.019354e-03 1.968077e-04 ; 0.539077 8.169145e-02 9.285960e-01 1.896447e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 782 799 - CA_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.275002e-04 ; 0.497067 -2.275002e-04 1.513987e-02 8.590851e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 782 800 - CA_Lyso_101 CG2_Lyso_103 1 0.000000e+00 1.337765e-04 ; 0.475552 -1.337765e-04 6.969935e-02 1.416884e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 782 801 - CA_Lyso_101 C_Lyso_103 1 1.057305e-02 1.421250e-04 ; 0.487616 1.966391e-01 7.604481e-01 1.661299e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 802 - CA_Lyso_101 N_Lyso_104 1 6.001184e-03 2.797252e-05 ; 0.408710 3.218714e-01 9.999887e-01 1.913305e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 804 - CA_Lyso_101 CA_Lyso_104 1 8.769498e-03 7.469428e-05 ; 0.451910 2.573962e-01 9.999977e-01 6.703202e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 782 805 - CA_Lyso_101 CB_Lyso_104 1 3.234643e-03 1.030196e-05 ; 0.383574 2.539060e-01 1.000000e+00 7.173950e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 806 - CA_Lyso_101 CG_Lyso_104 1 1.135602e-02 9.548236e-05 ; 0.450937 3.376520e-01 9.553686e-01 7.710750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 807 - CA_Lyso_101 CD1_Lyso_104 1 5.082882e-03 2.440335e-05 ; 0.410730 2.646736e-01 4.118681e-01 2.396537e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 808 - CA_Lyso_101 CD2_Lyso_104 1 5.082882e-03 2.440335e-05 ; 0.410730 2.646736e-01 4.118681e-01 2.396537e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 809 - CA_Lyso_101 CE1_Lyso_104 1 5.061732e-03 4.898947e-05 ; 0.461637 1.307481e-01 7.133755e-02 5.612382e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 810 - CA_Lyso_101 CE2_Lyso_104 1 5.061732e-03 4.898947e-05 ; 0.461637 1.307481e-01 7.133755e-02 5.612382e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 811 - CA_Lyso_101 CZ_Lyso_104 1 0.000000e+00 4.612045e-06 ; 0.359190 -4.612045e-06 1.259930e-03 6.752822e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 812 - CA_Lyso_101 C_Lyso_104 1 1.656106e-02 2.386553e-04 ; 0.493303 2.873063e-01 3.589221e-01 7.102700e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 813 - CA_Lyso_101 N_Lyso_105 1 1.288433e-02 1.294801e-04 ; 0.464540 3.205242e-01 6.847414e-01 2.429225e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 815 - CA_Lyso_101 CA_Lyso_105 1 3.940402e-02 1.198538e-03 ; 0.558708 3.238689e-01 7.307560e-01 5.337600e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 782 816 - CA_Lyso_101 CB_Lyso_105 1 2.673143e-02 5.602790e-04 ; 0.525086 3.188453e-01 6.627473e-01 9.794750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 817 - CA_Lyso_101 CG_Lyso_105 1 0.000000e+00 3.237882e-05 ; 0.422528 -3.237882e-05 1.195870e-03 9.889825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 818 - CA_Lyso_101 CG_Lyso_145 1 0.000000e+00 6.184438e-05 ; 0.445939 -6.184438e-05 2.620000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 1140 - CA_Lyso_101 CD_Lyso_145 1 0.000000e+00 5.371615e-05 ; 0.440733 -5.371615e-05 1.418750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 782 1141 - CA_Lyso_101 NE_Lyso_145 1 8.856919e-03 9.783993e-05 ; 0.471924 2.004422e-01 6.628747e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 1142 - CA_Lyso_101 CZ_Lyso_145 1 1.545881e-02 2.079348e-04 ; 0.487669 2.873193e-01 3.590131e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 782 1143 - CA_Lyso_101 NH1_Lyso_145 1 5.943339e-03 2.906287e-05 ; 0.411988 3.038523e-01 4.951441e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 1144 - CA_Lyso_101 NH2_Lyso_145 1 5.943339e-03 2.906287e-05 ; 0.411988 3.038523e-01 4.951441e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 782 1145 - CA_Lyso_101 CB_Lyso_149 1 3.508503e-02 1.096485e-03 ; 0.561238 2.806603e-01 3.154095e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 782 1175 - CA_Lyso_101 CG1_Lyso_149 1 1.849762e-02 3.036105e-04 ; 0.504119 2.817441e-01 3.221276e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 782 1176 - CA_Lyso_101 CG2_Lyso_149 1 1.731127e-02 2.254011e-04 ; 0.485033 3.323853e-01 8.623709e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 782 1177 - CB_Lyso_101 CA_Lyso_102 1 0.000000e+00 2.696064e-05 ; 0.416129 -2.696064e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 783 790 - CB_Lyso_101 CB_Lyso_102 1 0.000000e+00 1.878267e-05 ; 0.403782 -1.878267e-05 9.694146e-01 5.138302e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 783 791 - CB_Lyso_101 CG_Lyso_102 1 3.646751e-03 4.009566e-05 ; 0.471554 8.291917e-02 6.806282e-01 1.357237e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 783 792 - CB_Lyso_101 CE_Lyso_102 1 0.000000e+00 1.657633e-05 ; 0.399599 -1.657633e-05 1.557500e-05 1.617739e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 783 794 - CB_Lyso_101 C_Lyso_102 1 0.000000e+00 9.481065e-05 ; 0.462102 -9.481065e-05 2.715110e-02 5.831033e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 795 - CB_Lyso_101 CA_Lyso_104 1 0.000000e+00 3.799185e-04 ; 0.518769 -3.799185e-04 2.791608e-02 1.025252e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 783 805 - CB_Lyso_101 CB_Lyso_104 1 1.101063e-02 1.483725e-04 ; 0.487817 2.042729e-01 5.318714e-01 1.001653e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 783 806 - CB_Lyso_101 CG_Lyso_104 1 0.000000e+00 9.431708e-06 ; 0.381255 -9.431708e-06 1.407375e-04 3.570085e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 807 - CB_Lyso_101 CD1_Lyso_104 1 0.000000e+00 7.977902e-05 ; 0.455502 -7.977902e-05 1.799672e-02 5.589267e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 808 - CB_Lyso_101 CD2_Lyso_104 1 0.000000e+00 7.977902e-05 ; 0.455502 -7.977902e-05 1.799672e-02 5.589267e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 809 - CB_Lyso_101 CE1_Lyso_104 1 0.000000e+00 1.113587e-05 ; 0.386569 -1.113587e-05 3.530400e-04 9.123715e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 810 - CB_Lyso_101 CE2_Lyso_104 1 0.000000e+00 1.113587e-05 ; 0.386569 -1.113587e-05 3.530400e-04 9.123715e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 811 - CB_Lyso_101 CB_Lyso_105 1 0.000000e+00 2.920182e-05 ; 0.418907 -2.920182e-05 3.707500e-06 1.171677e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 783 817 - CB_Lyso_101 CD_Lyso_145 1 0.000000e+00 1.857120e-05 ; 0.403401 -1.857120e-05 3.516825e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 783 1141 - CB_Lyso_101 NE_Lyso_145 1 6.030833e-03 4.773438e-05 ; 0.446419 1.904861e-01 5.462000e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 783 1142 - CB_Lyso_101 CZ_Lyso_145 1 7.502236e-03 8.003381e-05 ; 0.469188 1.758118e-01 4.106076e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 1143 - CB_Lyso_101 NH1_Lyso_145 1 6.953868e-03 4.101529e-05 ; 0.425063 2.947454e-01 4.147861e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 783 1144 - CB_Lyso_101 NH2_Lyso_145 1 6.953868e-03 4.101529e-05 ; 0.425063 2.947454e-01 4.147861e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 783 1145 - CB_Lyso_101 CA_Lyso_149 1 2.244005e-02 5.034959e-04 ; 0.531083 2.500297e-01 1.738597e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 783 1174 - CB_Lyso_101 CB_Lyso_149 1 1.618369e-02 1.940691e-04 ; 0.478424 3.373951e-01 9.506082e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 783 1175 - CB_Lyso_101 CG1_Lyso_149 1 7.858874e-03 4.703586e-05 ; 0.426100 3.282703e-01 7.960533e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 783 1176 - CB_Lyso_101 CG2_Lyso_149 1 3.530514e-03 9.169880e-06 ; 0.370756 3.398225e-01 9.965551e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 783 1177 - CB_Lyso_101 CE1_Lyso_161 1 0.000000e+00 1.159989e-05 ; 0.387886 -1.159989e-05 5.515000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 1269 - CB_Lyso_101 CE2_Lyso_161 1 0.000000e+00 1.159989e-05 ; 0.387886 -1.159989e-05 5.515000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 1270 - CB_Lyso_101 CZ_Lyso_161 1 0.000000e+00 6.897635e-06 ; 0.371443 -6.897635e-06 7.467375e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 783 1271 - CB_Lyso_101 OH_Lyso_161 1 4.343053e-03 2.620810e-05 ; 0.426684 1.799264e-01 4.448102e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 783 1272 - CG_Lyso_101 O_Lyso_101 1 0.000000e+00 1.924781e-06 ; 0.333963 -1.924781e-06 9.999974e-01 6.983456e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 784 788 - CG_Lyso_101 N_Lyso_102 1 0.000000e+00 6.712155e-06 ; 0.370600 -6.712155e-06 9.999952e-01 8.241761e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 784 789 - CG_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.199319e-05 ; 0.422106 -3.199319e-05 9.989081e-01 4.502130e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 784 790 - CG_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.273718e-06 ; 0.363226 -5.273718e-06 4.395650e-04 5.238409e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 791 - CG_Lyso_101 CG_Lyso_102 1 0.000000e+00 8.922870e-05 ; 0.459772 -8.922870e-05 6.939597e-03 2.883300e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 792 - CG_Lyso_101 CA_Lyso_104 1 0.000000e+00 3.145333e-05 ; 0.421508 -3.145333e-05 2.725000e-07 3.044700e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 784 805 - CG_Lyso_101 CB_Lyso_104 1 4.510735e-03 4.534019e-05 ; 0.464557 1.121893e-01 2.905901e-02 3.279745e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 806 - CG_Lyso_101 CD1_Lyso_104 1 0.000000e+00 3.433342e-06 ; 0.350464 -3.433342e-06 2.294125e-04 1.918685e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 808 - CG_Lyso_101 CD2_Lyso_104 1 0.000000e+00 3.433342e-06 ; 0.350464 -3.433342e-06 2.294125e-04 1.918685e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 809 - CG_Lyso_101 CE1_Lyso_104 1 0.000000e+00 5.661155e-06 ; 0.365378 -5.661155e-06 2.145000e-06 5.193397e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 810 - CG_Lyso_101 CE2_Lyso_104 1 0.000000e+00 5.661155e-06 ; 0.365378 -5.661155e-06 2.145000e-06 5.193397e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 811 - CG_Lyso_101 CB_Lyso_105 1 0.000000e+00 7.779199e-06 ; 0.375184 -7.779199e-06 2.975350e-04 3.659475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 817 - CG_Lyso_101 CG_Lyso_105 1 0.000000e+00 8.796995e-06 ; 0.379048 -8.796995e-06 1.028375e-04 7.129000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 818 - CG_Lyso_101 CB_Lyso_145 1 0.000000e+00 9.175273e-06 ; 0.380381 -9.175273e-06 6.929000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 1139 - CG_Lyso_101 CG_Lyso_145 1 9.212117e-03 6.943994e-05 ; 0.442801 3.055270e-01 5.115342e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 1140 - CG_Lyso_101 CD_Lyso_145 1 1.010733e-02 8.178377e-05 ; 0.448062 3.122810e-01 5.833274e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 784 1141 - CG_Lyso_101 NE_Lyso_145 1 2.650048e-03 5.167488e-06 ; 0.353458 3.397568e-01 9.952823e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 784 1142 - CG_Lyso_101 CZ_Lyso_145 1 4.665359e-03 1.601133e-05 ; 0.388380 3.398465e-01 9.970202e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 1143 - CG_Lyso_101 NH1_Lyso_145 1 1.476726e-03 1.791301e-06 ; 0.326571 3.043483e-01 4.999436e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 784 1144 - CG_Lyso_101 NH2_Lyso_145 1 1.476726e-03 1.791301e-06 ; 0.326571 3.043483e-01 4.999436e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 784 1145 - CG_Lyso_101 CA_Lyso_149 1 9.852894e-03 1.483262e-04 ; 0.496908 1.636250e-01 3.239732e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 784 1174 - CG_Lyso_101 CB_Lyso_149 1 1.155309e-02 9.983096e-05 ; 0.452996 3.342497e-01 8.942076e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 784 1175 - CG_Lyso_101 CG1_Lyso_149 1 3.871581e-03 1.290535e-05 ; 0.386498 2.903667e-01 3.809308e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 784 1176 - CG_Lyso_101 CG2_Lyso_149 1 1.605142e-03 1.895481e-06 ; 0.325113 3.398189e-01 9.964850e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 784 1177 - CG_Lyso_101 CE1_Lyso_161 1 0.000000e+00 3.463394e-06 ; 0.350718 -3.463394e-06 1.489700e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 1269 - CG_Lyso_101 CE2_Lyso_161 1 0.000000e+00 3.463394e-06 ; 0.350718 -3.463394e-06 1.489700e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 1270 - CG_Lyso_101 CZ_Lyso_161 1 3.880676e-03 2.317631e-05 ; 0.425948 1.624465e-01 3.166335e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 784 1271 - CG_Lyso_101 OH_Lyso_161 1 2.735632e-03 6.237198e-06 ; 0.362790 2.999618e-01 4.590672e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 784 1272 -OD1_Lyso_101 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 785 -OD1_Lyso_101 C_Lyso_101 1 0.000000e+00 3.808216e-07 ; 0.291783 -3.808216e-07 1.000000e+00 6.824225e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 787 -OD1_Lyso_101 O_Lyso_101 1 0.000000e+00 5.127428e-07 ; 0.299106 -5.127428e-07 1.000000e+00 5.414073e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 785 788 -OD1_Lyso_101 N_Lyso_102 1 0.000000e+00 5.706076e-06 ; 0.365618 -5.706076e-06 9.712137e-01 2.992129e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 785 789 -OD1_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.277166e-05 ; 0.391009 -1.277166e-05 9.331226e-01 2.539352e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 785 790 -OD1_Lyso_101 CB_Lyso_102 1 0.000000e+00 2.053154e-06 ; 0.335765 -2.053154e-06 4.578125e-04 3.606868e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 791 -OD1_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.907481e-06 ; 0.354262 -3.907481e-06 4.097847e-03 2.151448e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 792 -OD1_Lyso_101 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 796 -OD1_Lyso_101 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 803 -OD1_Lyso_101 CA_Lyso_104 1 0.000000e+00 5.739071e-06 ; 0.365794 -5.739071e-06 1.281275e-04 1.598637e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 785 805 -OD1_Lyso_101 CB_Lyso_104 1 2.359622e-03 1.139051e-05 ; 0.411103 1.222029e-01 2.480463e-02 2.304235e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 806 -OD1_Lyso_101 CG_Lyso_104 1 0.000000e+00 1.397102e-06 ; 0.325164 -1.397102e-06 1.409250e-05 7.851600e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 807 -OD1_Lyso_101 CD1_Lyso_104 1 0.000000e+00 1.106020e-06 ; 0.318894 -1.106020e-06 1.972025e-04 1.836217e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 808 -OD1_Lyso_101 CD2_Lyso_104 1 0.000000e+00 1.106020e-06 ; 0.318894 -1.106020e-06 1.972025e-04 1.836217e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 809 -OD1_Lyso_101 O_Lyso_104 1 0.000000e+00 4.817526e-06 ; 0.360497 -4.817526e-06 2.737750e-05 1.502972e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 785 814 -OD1_Lyso_101 CA_Lyso_105 1 0.000000e+00 4.733522e-06 ; 0.359969 -4.733522e-06 5.342200e-04 1.210250e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 785 816 -OD1_Lyso_101 CB_Lyso_105 1 5.069224e-03 2.641895e-05 ; 0.416386 2.431686e-01 1.521446e-01 1.164875e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 817 -OD1_Lyso_101 CD_Lyso_105 1 0.000000e+00 1.036604e-06 ; 0.317177 -1.036604e-06 2.515975e-04 4.710100e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 819 -OD1_Lyso_101 OE1_Lyso_105 1 5.036869e-03 2.300212e-05 ; 0.407319 2.757359e-01 6.882721e-01 3.229717e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 785 820 -OD1_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 823 -OD1_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 831 -OD1_Lyso_101 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 835 -OD1_Lyso_101 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 841 -OD1_Lyso_101 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 842 -OD1_Lyso_101 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 844 -OD1_Lyso_101 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 851 -OD1_Lyso_101 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 855 -OD1_Lyso_101 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 862 -OD1_Lyso_101 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 867 -OD1_Lyso_101 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 871 -OD1_Lyso_101 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 882 -OD1_Lyso_101 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 889 -OD1_Lyso_101 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 894 -OD1_Lyso_101 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 897 -OD1_Lyso_101 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 903 -OD1_Lyso_101 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 911 -OD1_Lyso_101 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 922 -OD1_Lyso_101 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 930 -OD1_Lyso_101 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 938 -OD1_Lyso_101 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 944 -OD1_Lyso_101 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 947 -OD1_Lyso_101 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 953 -OD1_Lyso_101 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 956 -OD1_Lyso_101 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 965 -OD1_Lyso_101 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 976 -OD1_Lyso_101 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 990 -OD1_Lyso_101 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 995 -OD1_Lyso_101 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 996 -OD1_Lyso_101 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 998 -OD1_Lyso_101 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1004 -OD1_Lyso_101 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1005 -OD1_Lyso_101 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1007 -OD1_Lyso_101 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1012 -OD1_Lyso_101 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1017 -OD1_Lyso_101 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1024 -OD1_Lyso_101 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1029 -OD1_Lyso_101 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1032 -OD1_Lyso_101 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1040 -OD1_Lyso_101 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1045 -OD1_Lyso_101 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1054 -OD1_Lyso_101 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1060 -OD1_Lyso_101 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1071 -OD1_Lyso_101 CZ2_Lyso_138 1 0.000000e+00 1.811013e-06 ; 0.332272 -1.811013e-06 5.150000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 1081 -OD1_Lyso_101 CH2_Lyso_138 1 0.000000e+00 1.496665e-06 ; 0.327035 -1.496665e-06 6.357500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 1083 -OD1_Lyso_101 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1085 -OD1_Lyso_101 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1097 -OD1_Lyso_101 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1102 -OD1_Lyso_101 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1105 -OD1_Lyso_101 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1111 -OD1_Lyso_101 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1114 -OD1_Lyso_101 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1121 -OD1_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1128 -OD1_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1133 -OD1_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1136 -OD1_Lyso_101 CB_Lyso_145 1 0.000000e+00 2.363206e-06 ; 0.339723 -2.363206e-06 4.301375e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 1139 -OD1_Lyso_101 CG_Lyso_145 1 3.095807e-03 7.339693e-06 ; 0.365161 3.264449e-01 7.682930e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 1140 -OD1_Lyso_101 CD_Lyso_145 1 3.146624e-03 7.341064e-06 ; 0.364182 3.371868e-01 9.467658e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 785 1141 -OD1_Lyso_101 NE_Lyso_145 1 3.598717e-04 9.522684e-08 ; 0.253378 3.399977e-01 9.999556e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 785 1142 -OD1_Lyso_101 CZ_Lyso_145 1 9.020440e-04 5.982988e-07 ; 0.295312 3.399988e-01 9.999760e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 1143 -OD1_Lyso_101 NH1_Lyso_145 1 2.493149e-04 5.101943e-08 ; 0.242753 3.045797e-01 5.021974e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 785 1144 -OD1_Lyso_101 NH2_Lyso_145 1 2.493149e-04 5.101943e-08 ; 0.242753 3.045797e-01 5.021974e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 785 1145 -OD1_Lyso_101 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1147 -OD1_Lyso_101 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1152 -OD1_Lyso_101 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1161 -OD1_Lyso_101 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1172 -OD1_Lyso_101 CA_Lyso_149 1 0.000000e+00 9.739384e-06 ; 0.382277 -9.739384e-06 1.850000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 785 1174 -OD1_Lyso_101 CB_Lyso_149 1 7.521306e-03 4.802645e-05 ; 0.430723 2.944734e-01 4.125979e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 785 1175 -OD1_Lyso_101 CG1_Lyso_149 1 1.772001e-03 3.893233e-06 ; 0.360557 2.016311e-01 6.783773e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 785 1176 -OD1_Lyso_101 CG2_Lyso_149 1 1.291200e-03 1.234164e-06 ; 0.313856 3.377181e-01 9.565968e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 785 1177 -OD1_Lyso_101 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1179 -OD1_Lyso_101 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1187 -OD1_Lyso_101 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1194 -OD1_Lyso_101 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1201 -OD1_Lyso_101 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1206 -OD1_Lyso_101 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1217 -OD1_Lyso_101 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1224 -OD1_Lyso_101 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1228 -OD1_Lyso_101 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1235 -OD1_Lyso_101 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1249 -OD1_Lyso_101 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1254 -OD1_Lyso_101 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1255 -OD1_Lyso_101 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1257 -OD1_Lyso_101 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1262 -OD1_Lyso_101 CZ_Lyso_161 1 0.000000e+00 1.249749e-06 ; 0.322158 -1.249749e-06 4.577500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 785 1271 -OD1_Lyso_101 OH_Lyso_161 1 1.094714e-03 1.765727e-06 ; 0.342455 1.696750e-01 3.644197e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 785 1272 -OD1_Lyso_101 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 785 1274 -OD1_Lyso_101 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1283 -OD1_Lyso_101 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 785 1284 -ND2_Lyso_101 C_Lyso_101 1 0.000000e+00 3.974213e-05 ; 0.429804 -3.974213e-05 9.999882e-01 9.437325e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 787 -ND2_Lyso_101 O_Lyso_101 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 1.036022e-01 2.413164e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 786 788 -ND2_Lyso_101 N_Lyso_102 1 0.000000e+00 3.570022e-06 ; 0.351606 -3.570022e-06 2.347970e-03 3.822136e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 786 789 -ND2_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.875495e-05 ; 0.403732 -1.875495e-05 3.233650e-04 2.798561e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 786 790 -ND2_Lyso_101 CB_Lyso_104 1 0.000000e+00 8.476519e-06 ; 0.377878 -8.476519e-06 4.512475e-04 4.240975e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 786 806 -ND2_Lyso_101 CD1_Lyso_104 1 0.000000e+00 4.594777e-06 ; 0.359078 -4.594777e-06 2.375500e-05 3.835655e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 808 -ND2_Lyso_101 CD2_Lyso_104 1 0.000000e+00 4.594777e-06 ; 0.359078 -4.594777e-06 2.375500e-05 3.835655e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 809 -ND2_Lyso_101 CE1_Lyso_104 1 0.000000e+00 6.209224e-06 ; 0.368202 -6.209224e-06 2.100000e-07 7.890535e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 810 -ND2_Lyso_101 CE2_Lyso_104 1 0.000000e+00 6.209224e-06 ; 0.368202 -6.209224e-06 2.100000e-07 7.890535e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 811 -ND2_Lyso_101 CA_Lyso_145 1 0.000000e+00 1.450909e-05 ; 0.395188 -1.450909e-05 6.406625e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 786 1138 -ND2_Lyso_101 CB_Lyso_145 1 0.000000e+00 7.570096e-06 ; 0.374333 -7.570096e-06 3.687500e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 786 1139 -ND2_Lyso_101 CG_Lyso_145 1 8.940785e-03 6.502364e-05 ; 0.440165 3.073407e-01 5.298966e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 786 1140 -ND2_Lyso_101 CD_Lyso_145 1 9.479851e-03 7.640321e-05 ; 0.447767 2.940569e-01 4.092699e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 786 1141 -ND2_Lyso_101 NE_Lyso_145 1 3.482548e-03 9.012873e-06 ; 0.370534 3.364115e-01 9.325999e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 786 1142 -ND2_Lyso_101 CZ_Lyso_145 1 5.548574e-03 2.397591e-05 ; 0.403582 3.210167e-01 6.913304e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1143 -ND2_Lyso_101 NH1_Lyso_145 1 1.917296e-03 3.096718e-06 ; 0.342533 2.967677e-01 4.314219e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 786 1144 -ND2_Lyso_101 NH2_Lyso_145 1 1.917296e-03 3.096718e-06 ; 0.342533 2.967677e-01 4.314219e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 786 1145 -ND2_Lyso_101 CB_Lyso_148 1 0.000000e+00 1.110109e-05 ; 0.386468 -1.110109e-05 9.232500e-06 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 786 1164 -ND2_Lyso_101 N_Lyso_149 1 0.000000e+00 2.460598e-06 ; 0.340868 -2.460598e-06 2.056750e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 786 1173 -ND2_Lyso_101 CA_Lyso_149 1 1.299716e-02 1.739647e-04 ; 0.487269 2.427591e-01 1.509379e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 786 1174 -ND2_Lyso_101 CB_Lyso_149 1 1.147042e-02 1.022422e-04 ; 0.455346 3.217126e-01 7.007486e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 786 1175 -ND2_Lyso_101 CG1_Lyso_149 1 1.710679e-03 3.268526e-06 ; 0.352260 2.238335e-01 1.044652e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 786 1176 -ND2_Lyso_101 CG2_Lyso_149 1 1.398687e-03 1.439905e-06 ; 0.317762 3.396622e-01 9.934528e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 786 1177 -ND2_Lyso_101 CD1_Lyso_161 1 0.000000e+00 3.300770e-06 ; 0.349316 -3.300770e-06 2.244375e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1267 -ND2_Lyso_101 CD2_Lyso_161 1 0.000000e+00 3.300770e-06 ; 0.349316 -3.300770e-06 2.244375e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1268 -ND2_Lyso_101 CE1_Lyso_161 1 5.028386e-03 2.428786e-05 ; 0.411144 2.602603e-01 2.121272e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1269 -ND2_Lyso_101 CE2_Lyso_161 1 5.028386e-03 2.428786e-05 ; 0.411144 2.602603e-01 2.121272e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1270 -ND2_Lyso_101 CZ_Lyso_161 1 3.860694e-03 1.138301e-05 ; 0.378674 3.273510e-01 7.819494e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 786 1271 -ND2_Lyso_101 OH_Lyso_161 1 7.846731e-04 4.581029e-07 ; 0.289098 3.360118e-01 9.253786e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 786 1272 - C_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.003215e-05 ; 0.419887 -3.003215e-05 9.999991e-01 9.993988e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 787 792 - C_Lyso_101 O_Lyso_102 1 0.000000e+00 4.671690e-06 ; 0.359575 -4.671690e-06 9.999932e-01 9.025384e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 787 796 - C_Lyso_101 N_Lyso_103 1 0.000000e+00 8.345147e-07 ; 0.311496 -8.345147e-07 1.000000e+00 9.436283e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 797 - C_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.277931e-06 ; 0.356946 -4.277931e-06 1.000000e+00 7.312841e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 787 798 - C_Lyso_101 CB_Lyso_103 1 0.000000e+00 2.100982e-05 ; 0.407570 -2.100982e-05 8.329080e-01 2.721068e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 787 799 - C_Lyso_101 CG1_Lyso_103 1 0.000000e+00 5.811503e-06 ; 0.366177 -5.811503e-06 9.738250e-05 1.140745e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 787 800 - C_Lyso_101 CG2_Lyso_103 1 0.000000e+00 4.368475e-06 ; 0.357570 -4.368475e-06 1.398785e-03 1.638753e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 787 801 - C_Lyso_101 C_Lyso_103 1 3.744734e-03 1.772664e-05 ; 0.409764 1.977678e-01 9.761180e-01 2.086167e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 802 - C_Lyso_101 N_Lyso_104 1 2.107048e-03 3.557885e-06 ; 0.345080 3.119587e-01 9.999597e-01 2.319980e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 804 - C_Lyso_101 CA_Lyso_104 1 4.824390e-03 2.021690e-05 ; 0.401524 2.878129e-01 1.000000e+00 3.710342e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 787 805 - C_Lyso_101 CB_Lyso_104 1 3.152878e-03 8.483321e-06 ; 0.372944 2.929466e-01 9.999641e-01 3.357715e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 787 806 - C_Lyso_101 CG_Lyso_104 1 4.432672e-03 2.900054e-05 ; 0.432471 1.693812e-01 3.623435e-02 4.838425e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 807 - C_Lyso_101 CD1_Lyso_104 1 3.450381e-03 1.964238e-05 ; 0.422559 1.515234e-01 3.031102e-02 1.592142e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 808 - C_Lyso_101 CD2_Lyso_104 1 3.450381e-03 1.964238e-05 ; 0.422559 1.515234e-01 3.031102e-02 1.592142e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 809 - C_Lyso_101 CE1_Lyso_104 1 0.000000e+00 5.026521e-06 ; 0.361775 -5.026521e-06 5.407500e-06 2.604817e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 810 - C_Lyso_101 CE2_Lyso_104 1 0.000000e+00 5.026521e-06 ; 0.361775 -5.026521e-06 5.407500e-06 2.604817e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 811 - C_Lyso_101 C_Lyso_104 1 7.659509e-03 4.593243e-05 ; 0.426239 3.193172e-01 6.688575e-01 1.563250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 813 - C_Lyso_101 N_Lyso_105 1 3.567090e-03 9.369560e-06 ; 0.371450 3.395072e-01 9.904628e-01 1.373275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 815 - C_Lyso_101 CA_Lyso_105 1 1.227240e-02 1.109616e-04 ; 0.456430 3.393330e-01 9.871134e-01 2.894325e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 787 816 - C_Lyso_101 CB_Lyso_105 1 7.150958e-03 3.765064e-05 ; 0.417095 3.395440e-01 9.911720e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 787 817 - C_Lyso_101 CD_Lyso_105 1 0.000000e+00 6.007721e-06 ; 0.367191 -6.007721e-06 2.300000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 819 - C_Lyso_101 CE_Lyso_106 1 0.000000e+00 6.176722e-06 ; 0.368041 -6.176722e-06 1.767625e-04 9.349475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 787 829 - C_Lyso_101 CZ2_Lyso_138 1 0.000000e+00 3.693014e-06 ; 0.352600 -3.693014e-06 8.305750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 1081 - C_Lyso_101 CH2_Lyso_138 1 0.000000e+00 3.906002e-06 ; 0.354251 -3.906002e-06 4.831000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 1083 - C_Lyso_101 NE_Lyso_145 1 1.995985e-03 1.006513e-05 ; 0.414105 9.895442e-02 9.212230e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 1142 - C_Lyso_101 CZ_Lyso_145 1 5.681874e-03 3.686386e-05 ; 0.431868 2.189387e-01 9.498047e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 787 1143 - C_Lyso_101 NH1_Lyso_145 1 3.098249e-03 8.131046e-06 ; 0.371397 2.951387e-01 4.179705e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 1144 - C_Lyso_101 NH2_Lyso_145 1 3.098249e-03 8.131046e-06 ; 0.371397 2.951387e-01 4.179705e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 787 1145 - C_Lyso_101 CG1_Lyso_149 1 5.479438e-03 4.593411e-05 ; 0.450713 1.634093e-01 3.226172e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 787 1176 - C_Lyso_101 CG2_Lyso_149 1 7.398884e-03 5.857520e-05 ; 0.446435 2.336461e-01 1.264268e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 787 1177 - O_Lyso_101 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 788 - O_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999576e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 791 - O_Lyso_101 CG_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.524926e-01 6.474660e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 792 - O_Lyso_101 C_Lyso_102 1 0.000000e+00 5.002630e-07 ; 0.298492 -5.002630e-07 9.999997e-01 9.780483e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 795 - O_Lyso_101 O_Lyso_102 1 0.000000e+00 2.960606e-06 ; 0.346164 -2.960606e-06 1.000000e+00 8.573424e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 788 796 - O_Lyso_101 N_Lyso_103 1 0.000000e+00 1.867840e-06 ; 0.333128 -1.867840e-06 9.998965e-01 5.784482e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 797 - O_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.958716e-06 ; 0.361366 -4.958716e-06 9.987890e-01 4.383357e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 788 798 - O_Lyso_101 CB_Lyso_103 1 0.000000e+00 7.718274e-05 ; 0.454248 -7.718274e-05 1.972178e-02 2.646714e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 788 799 - O_Lyso_101 C_Lyso_103 1 2.023118e-03 4.626627e-06 ; 0.362973 2.211658e-01 9.116447e-01 1.236162e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 802 - O_Lyso_101 O_Lyso_103 1 2.596421e-03 1.676498e-05 ; 0.431524 1.005280e-01 3.676566e-01 5.205725e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 788 803 - O_Lyso_101 N_Lyso_104 1 7.495787e-04 4.334156e-07 ; 0.288634 3.240933e-01 9.995616e-01 1.831617e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 804 - O_Lyso_101 CA_Lyso_104 1 1.315886e-03 1.517075e-06 ; 0.323816 2.853447e-01 9.999996e-01 3.892762e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 788 805 - O_Lyso_101 CB_Lyso_104 1 9.013406e-04 7.060593e-07 ; 0.303617 2.876582e-01 9.999690e-01 3.721405e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 806 - O_Lyso_101 CG_Lyso_104 1 2.964996e-03 1.069002e-05 ; 0.391585 2.055936e-01 7.327146e-02 9.437350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 807 - O_Lyso_101 CD1_Lyso_104 1 1.095749e-03 3.415363e-06 ; 0.382197 8.788708e-02 1.374168e-02 2.487892e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 808 - O_Lyso_101 CD2_Lyso_104 1 1.095749e-03 3.415363e-06 ; 0.382197 8.788708e-02 1.374168e-02 2.487892e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 809 - O_Lyso_101 C_Lyso_104 1 1.798689e-03 2.380062e-06 ; 0.331339 3.398318e-01 9.967341e-01 4.855450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 813 - O_Lyso_101 O_Lyso_104 1 6.164998e-03 3.753521e-05 ; 0.427318 2.531437e-01 5.454606e-01 3.971542e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 788 814 - O_Lyso_101 N_Lyso_105 1 4.503385e-04 1.491223e-07 ; 0.263027 3.399974e-01 9.999489e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 815 - O_Lyso_101 CA_Lyso_105 1 2.513990e-03 4.647223e-06 ; 0.350325 3.399958e-01 9.999181e-01 2.500625e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 788 816 - O_Lyso_101 CB_Lyso_105 1 1.391104e-03 1.422969e-06 ; 0.317424 3.399883e-01 9.997728e-01 2.496775e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 817 - O_Lyso_101 CG_Lyso_105 1 3.434251e-03 1.278304e-05 ; 0.393671 2.306588e-01 1.192920e-01 3.102600e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 818 - O_Lyso_101 CD_Lyso_105 1 0.000000e+00 1.022334e-06 ; 0.316810 -1.022334e-06 2.820050e-04 3.836750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 819 - O_Lyso_101 OE1_Lyso_105 1 7.102092e-03 4.103871e-05 ; 0.423612 3.072692e-01 5.291603e-01 8.798900e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 788 820 - O_Lyso_101 C_Lyso_105 1 0.000000e+00 1.552218e-06 ; 0.328029 -1.552218e-06 4.077500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 822 - O_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 823 - O_Lyso_101 CE_Lyso_106 1 0.000000e+00 2.182140e-06 ; 0.337474 -2.182140e-06 6.823750e-05 9.998825e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 788 829 - O_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 831 - O_Lyso_101 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 835 - O_Lyso_101 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 841 - O_Lyso_101 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 842 - O_Lyso_101 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 844 - O_Lyso_101 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 851 - O_Lyso_101 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 855 - O_Lyso_101 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 862 - O_Lyso_101 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 867 - O_Lyso_101 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 871 - O_Lyso_101 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 882 - O_Lyso_101 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 889 - O_Lyso_101 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 894 - O_Lyso_101 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 897 - O_Lyso_101 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 903 - O_Lyso_101 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 911 - O_Lyso_101 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 922 - O_Lyso_101 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 930 - O_Lyso_101 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 938 - O_Lyso_101 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 944 - O_Lyso_101 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 947 - O_Lyso_101 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 953 - O_Lyso_101 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 956 - O_Lyso_101 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 965 - O_Lyso_101 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 976 - O_Lyso_101 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 990 - O_Lyso_101 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 995 - O_Lyso_101 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 996 - O_Lyso_101 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 998 - O_Lyso_101 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1004 - O_Lyso_101 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1005 - O_Lyso_101 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1007 - O_Lyso_101 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1012 - O_Lyso_101 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1017 - O_Lyso_101 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1024 - O_Lyso_101 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1029 - O_Lyso_101 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1032 - O_Lyso_101 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1040 - O_Lyso_101 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1045 - O_Lyso_101 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1054 - O_Lyso_101 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1060 - O_Lyso_101 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1071 - O_Lyso_101 CZ2_Lyso_138 1 0.000000e+00 1.238681e-06 ; 0.321919 -1.238681e-06 5.001000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 1081 - O_Lyso_101 CH2_Lyso_138 1 0.000000e+00 1.460486e-06 ; 0.326368 -1.460486e-06 8.490000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 1083 - O_Lyso_101 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1085 - O_Lyso_101 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1097 - O_Lyso_101 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1102 - O_Lyso_101 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1105 - O_Lyso_101 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1111 - O_Lyso_101 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1114 - O_Lyso_101 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1121 - O_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1128 - O_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1133 - O_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1136 - O_Lyso_101 CD_Lyso_145 1 0.000000e+00 3.210901e-06 ; 0.348513 -3.210901e-06 2.667250e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 788 1141 - O_Lyso_101 NE_Lyso_145 1 1.925790e-03 4.544878e-06 ; 0.364882 2.040025e-01 7.103918e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 1142 - O_Lyso_101 CZ_Lyso_145 1 2.959921e-03 7.242676e-06 ; 0.367088 3.024135e-01 4.814835e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 788 1143 - O_Lyso_101 NH1_Lyso_145 1 5.603112e-04 2.588581e-07 ; 0.278039 3.032053e-01 4.889544e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 1144 - O_Lyso_101 NH2_Lyso_145 1 5.603112e-04 2.588581e-07 ; 0.278039 3.032053e-01 4.889544e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 788 1145 - O_Lyso_101 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1147 - O_Lyso_101 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1152 - O_Lyso_101 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1161 - O_Lyso_101 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1172 - O_Lyso_101 CG2_Lyso_149 1 0.000000e+00 2.594749e-06 ; 0.342380 -2.594749e-06 1.112500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 788 1177 - O_Lyso_101 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1179 - O_Lyso_101 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1187 - O_Lyso_101 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1194 - O_Lyso_101 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1201 - O_Lyso_101 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1206 - O_Lyso_101 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1217 - O_Lyso_101 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1224 - O_Lyso_101 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1228 - O_Lyso_101 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1235 - O_Lyso_101 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1249 - O_Lyso_101 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1254 - O_Lyso_101 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1255 - O_Lyso_101 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1257 - O_Lyso_101 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1262 - O_Lyso_101 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 788 1274 - O_Lyso_101 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1283 - O_Lyso_101 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 788 1284 - N_Lyso_102 SD_Lyso_102 1 0.000000e+00 3.088265e-05 ; 0.420865 -3.088265e-05 3.173091e-01 5.343169e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 789 793 - N_Lyso_102 CE_Lyso_102 1 0.000000e+00 4.533904e-05 ; 0.434550 -4.533904e-05 8.690760e-03 2.037942e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 794 - N_Lyso_102 CA_Lyso_103 1 0.000000e+00 4.426151e-06 ; 0.357961 -4.426151e-06 9.999970e-01 9.999833e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 798 - N_Lyso_102 CB_Lyso_103 1 0.000000e+00 1.117172e-05 ; 0.386673 -1.117172e-05 9.189570e-01 3.271415e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 799 - N_Lyso_102 CG1_Lyso_103 1 0.000000e+00 3.141585e-06 ; 0.347880 -3.141585e-06 7.396500e-05 7.662948e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 800 - N_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.329095e-06 ; 0.339312 -2.329095e-06 1.186432e-03 1.464196e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 801 - N_Lyso_102 C_Lyso_103 1 2.128667e-03 1.077167e-05 ; 0.414345 1.051653e-01 3.246749e-01 4.200735e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 789 802 - N_Lyso_102 N_Lyso_104 1 3.737199e-03 1.242918e-05 ; 0.386352 2.809247e-01 6.584164e-01 2.793090e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 789 804 - N_Lyso_102 CA_Lyso_104 1 1.333297e-02 1.386715e-04 ; 0.467208 3.204842e-01 6.842084e-01 1.329020e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 805 - N_Lyso_102 CB_Lyso_104 1 6.905455e-03 5.375752e-05 ; 0.445186 2.217611e-01 1.003390e-01 5.332400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 789 806 - N_Lyso_102 N_Lyso_105 1 2.036831e-03 8.045156e-06 ; 0.397585 1.289186e-01 1.649729e-02 1.904375e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 789 815 - N_Lyso_102 CA_Lyso_105 1 1.006143e-02 1.165052e-04 ; 0.475643 2.172272e-01 9.187153e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 816 - N_Lyso_102 CB_Lyso_105 1 8.362628e-03 5.899345e-05 ; 0.437936 2.963615e-01 4.280275e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 789 817 - N_Lyso_102 CG_Lyso_105 1 0.000000e+00 4.873133e-06 ; 0.360842 -4.873133e-06 1.562075e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 789 818 - N_Lyso_102 SD_Lyso_106 1 0.000000e+00 2.470409e-06 ; 0.340981 -2.470409e-06 2.548500e-05 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 789 828 - N_Lyso_102 CE_Lyso_106 1 2.777904e-03 1.853966e-05 ; 0.433908 1.040573e-01 1.017323e-02 1.950275e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 829 - N_Lyso_102 CB_Lyso_111 1 0.000000e+00 1.131872e-05 ; 0.387094 -1.131872e-05 5.124250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 858 - N_Lyso_102 CG1_Lyso_111 1 0.000000e+00 3.443723e-06 ; 0.350552 -3.443723e-06 2.483675e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 859 - N_Lyso_102 CZ2_Lyso_138 1 0.000000e+00 1.839691e-06 ; 0.332707 -1.839691e-06 3.144000e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 789 1081 - N_Lyso_102 CH2_Lyso_138 1 0.000000e+00 2.150473e-06 ; 0.337063 -2.150473e-06 8.050000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 789 1083 - N_Lyso_102 NH1_Lyso_145 1 0.000000e+00 1.351418e-06 ; 0.324264 -1.351418e-06 3.688250e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 789 1144 - N_Lyso_102 NH2_Lyso_145 1 0.000000e+00 1.351418e-06 ; 0.324264 -1.351418e-06 3.688250e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 789 1145 - N_Lyso_102 CB_Lyso_149 1 5.928263e-03 6.566387e-05 ; 0.472135 1.338038e-01 1.814130e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 789 1175 - N_Lyso_102 CG1_Lyso_149 1 5.805899e-03 3.190932e-05 ; 0.420089 2.640957e-01 2.285529e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 1176 - N_Lyso_102 CG2_Lyso_149 1 4.729175e-03 2.597906e-05 ; 0.420055 2.152223e-01 8.835881e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 789 1177 - CA_Lyso_102 CE_Lyso_102 1 0.000000e+00 6.503016e-05 ; 0.447809 -6.503016e-05 1.000000e+00 9.999935e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 794 - CA_Lyso_102 CB_Lyso_103 1 0.000000e+00 9.960406e-05 ; 0.464005 -9.960406e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 799 - CA_Lyso_102 CG1_Lyso_103 1 0.000000e+00 9.785483e-05 ; 0.463321 -9.785483e-05 2.112434e-01 5.892489e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 800 - CA_Lyso_102 CG2_Lyso_103 1 0.000000e+00 7.935500e-05 ; 0.455300 -7.935500e-05 9.289200e-01 8.336083e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 801 - CA_Lyso_102 C_Lyso_103 1 0.000000e+00 9.904474e-06 ; 0.382812 -9.904474e-06 1.000000e+00 9.999690e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 802 - CA_Lyso_102 O_Lyso_103 1 0.000000e+00 4.832733e-05 ; 0.436867 -4.832733e-05 1.126473e-01 7.811296e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 790 803 - CA_Lyso_102 N_Lyso_104 1 0.000000e+00 3.675871e-06 ; 0.352463 -3.675871e-06 1.000000e+00 4.381883e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 804 - CA_Lyso_102 CA_Lyso_104 1 0.000000e+00 1.973735e-05 ; 0.405453 -1.973735e-05 9.999974e-01 4.283108e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 805 - CA_Lyso_102 CB_Lyso_104 1 8.060234e-03 1.521040e-04 ; 0.515979 1.067812e-01 9.234977e-01 1.157887e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 806 - CA_Lyso_102 C_Lyso_104 1 9.396676e-03 1.188522e-04 ; 0.482694 1.857297e-01 8.666786e-01 2.340812e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 813 - CA_Lyso_102 N_Lyso_105 1 5.203544e-03 2.106096e-05 ; 0.399205 3.214107e-01 9.999930e-01 1.930530e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 815 - CA_Lyso_102 CA_Lyso_105 1 8.230849e-03 6.941182e-05 ; 0.451161 2.440034e-01 9.999986e-01 8.697320e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 816 - CA_Lyso_102 CB_Lyso_105 1 3.971163e-03 1.581263e-05 ; 0.398120 2.493282e-01 9.999957e-01 7.841805e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 817 - CA_Lyso_102 CG_Lyso_105 1 1.654339e-02 2.926812e-04 ; 0.510460 2.337728e-01 8.648720e-01 9.177725e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 818 - CA_Lyso_102 CD_Lyso_105 1 9.549530e-03 1.374657e-04 ; 0.493214 1.658478e-01 7.665661e-02 3.047625e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 819 - CA_Lyso_102 OE1_Lyso_105 1 7.007035e-03 5.106102e-05 ; 0.440311 2.403915e-01 2.585212e-01 2.412040e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 790 820 - CA_Lyso_102 C_Lyso_105 1 1.710768e-02 2.408287e-04 ; 0.491382 3.038183e-01 4.948176e-01 7.465375e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 822 - CA_Lyso_102 N_Lyso_106 1 1.129859e-02 9.545307e-05 ; 0.451295 3.343479e-01 8.959173e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 824 - CA_Lyso_102 CA_Lyso_106 1 3.206184e-02 7.620801e-04 ; 0.536211 3.372223e-01 9.474196e-01 2.559375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 825 - CA_Lyso_102 CB_Lyso_106 1 2.011321e-02 3.073647e-04 ; 0.498152 3.290401e-01 8.080591e-01 7.397000e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 826 - CA_Lyso_102 CG_Lyso_106 1 1.213241e-02 1.104729e-04 ; 0.456967 3.331031e-01 9.266982e-01 1.425197e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 827 - CA_Lyso_102 SD_Lyso_106 1 7.236872e-03 4.391648e-05 ; 0.427083 2.981359e-01 4.430538e-01 4.551000e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 790 828 - CA_Lyso_102 CE_Lyso_106 1 2.937281e-03 7.845852e-06 ; 0.372491 2.749102e-01 7.047686e-01 3.360655e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 829 - CA_Lyso_102 C_Lyso_106 1 0.000000e+00 1.895430e-05 ; 0.404088 -1.895430e-05 6.764000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 830 - CA_Lyso_102 CA_Lyso_107 1 0.000000e+00 3.584491e-05 ; 0.426124 -3.584491e-05 5.819100e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 833 - CA_Lyso_102 O_Lyso_107 1 0.000000e+00 6.083768e-06 ; 0.367576 -6.083768e-06 6.227250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 790 835 - CA_Lyso_102 CA_Lyso_110 1 0.000000e+00 3.497833e-05 ; 0.425255 -3.497833e-05 6.967350e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 853 - CA_Lyso_102 C_Lyso_110 1 0.000000e+00 1.469787e-05 ; 0.395614 -1.469787e-05 5.842300e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 854 - CA_Lyso_102 O_Lyso_110 1 0.000000e+00 6.042528e-06 ; 0.367368 -6.042528e-06 6.649750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 790 855 - CA_Lyso_102 N_Lyso_111 1 0.000000e+00 7.768312e-06 ; 0.375140 -7.768312e-06 1.136097e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 856 - CA_Lyso_102 CA_Lyso_111 1 3.012811e-02 8.961480e-04 ; 0.556632 2.532236e-01 1.849998e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 857 - CA_Lyso_102 CB_Lyso_111 1 2.311584e-02 3.941601e-04 ; 0.507334 3.389117e-01 9.790601e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 858 - CA_Lyso_102 CG1_Lyso_111 1 1.015385e-02 8.253144e-05 ; 0.448399 3.123074e-01 5.836275e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 859 - CA_Lyso_102 CG2_Lyso_111 1 4.419444e-03 1.453101e-05 ; 0.385616 3.360310e-01 9.257236e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 860 - CA_Lyso_102 CB_Lyso_114 1 0.000000e+00 6.207961e-05 ; 0.446080 -6.207961e-05 2.495000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 874 - CA_Lyso_102 CG_Lyso_114 1 0.000000e+00 1.926320e-05 ; 0.404632 -1.926320e-05 5.784250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 875 - CA_Lyso_102 CE1_Lyso_114 1 1.840313e-03 1.087625e-05 ; 0.425205 7.784742e-02 6.111047e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 878 - CA_Lyso_102 CE2_Lyso_114 1 1.840313e-03 1.087625e-05 ; 0.425205 7.784742e-02 6.111047e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 879 - CA_Lyso_102 CG_Lyso_138 1 0.000000e+00 1.853338e-05 ; 0.403332 -1.853338e-05 8.371500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1075 - CA_Lyso_102 CD1_Lyso_138 1 4.574747e-03 5.655283e-05 ; 0.480855 9.251663e-02 8.128257e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1076 - CA_Lyso_102 NE1_Lyso_138 1 9.026615e-03 8.249219e-05 ; 0.457244 2.469318e-01 1.636956e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 790 1078 - CA_Lyso_102 CE2_Lyso_138 1 1.113366e-02 1.280670e-04 ; 0.475116 2.419793e-01 1.486666e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1079 - CA_Lyso_102 CE3_Lyso_138 1 0.000000e+00 1.732546e-05 ; 0.401073 -1.732546e-05 1.543600e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1080 - CA_Lyso_102 CZ2_Lyso_138 1 1.138895e-02 1.101184e-04 ; 0.461561 2.944745e-01 4.126068e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1081 - CA_Lyso_102 CZ3_Lyso_138 1 0.000000e+00 1.489267e-05 ; 0.396048 -1.489267e-05 5.293350e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1082 - CA_Lyso_102 CH2_Lyso_138 1 5.077224e-03 4.215311e-05 ; 0.449988 1.528844e-01 2.629083e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1083 - CA_Lyso_102 CD_Lyso_145 1 0.000000e+00 5.518629e-05 ; 0.441726 -5.518629e-05 1.045250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 790 1141 - CA_Lyso_102 NE_Lyso_145 1 0.000000e+00 1.067136e-05 ; 0.385199 -1.067136e-05 9.016000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 1142 - CA_Lyso_102 CZ_Lyso_145 1 0.000000e+00 1.562753e-05 ; 0.397641 -1.562753e-05 3.648100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 790 1143 - CA_Lyso_102 NH1_Lyso_145 1 6.775654e-03 7.515025e-05 ; 0.472240 1.527257e-01 2.620983e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 1144 - CA_Lyso_102 NH2_Lyso_145 1 6.775654e-03 7.515025e-05 ; 0.472240 1.527257e-01 2.620983e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 790 1145 - CA_Lyso_102 CA_Lyso_149 1 0.000000e+00 1.336339e-04 ; 0.475510 -1.336339e-04 1.402500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 1174 - CA_Lyso_102 CB_Lyso_149 1 3.279251e-02 8.939277e-04 ; 0.548599 3.007371e-01 4.660405e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 790 1175 - CA_Lyso_102 CG1_Lyso_149 1 1.571025e-02 1.859154e-04 ; 0.477370 3.318875e-01 8.540635e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 1176 - CA_Lyso_102 CG2_Lyso_149 1 1.676771e-02 2.483204e-04 ; 0.495553 2.830579e-01 3.304628e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 790 1177 - CB_Lyso_102 CA_Lyso_103 1 0.000000e+00 2.874211e-05 ; 0.418353 -2.874211e-05 9.999981e-01 9.999805e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 798 - CB_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.558173e-05 ; 0.414312 -2.558173e-05 9.998996e-01 8.866158e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 799 - CB_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.740081e-05 ; 0.416691 -2.740081e-05 1.200504e-01 8.744466e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 800 - CB_Lyso_102 CG2_Lyso_103 1 0.000000e+00 3.234212e-05 ; 0.422488 -3.234212e-05 6.467160e-01 1.847805e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 801 - CB_Lyso_102 C_Lyso_103 1 0.000000e+00 9.652864e-05 ; 0.462794 -9.652864e-05 2.774456e-02 6.566527e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 802 - CB_Lyso_102 N_Lyso_105 1 0.000000e+00 7.795889e-06 ; 0.375251 -7.795889e-06 1.905000e-06 3.146205e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 791 815 - CB_Lyso_102 CA_Lyso_105 1 8.577587e-03 2.021719e-04 ; 0.535459 9.098076e-02 8.996071e-02 1.533622e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 816 - CB_Lyso_102 CB_Lyso_105 1 1.056226e-02 1.466161e-04 ; 0.490235 1.902268e-01 4.693045e-01 1.161409e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 791 817 - CB_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.307616e-05 ; 0.391778 -1.307616e-05 2.417575e-04 1.328963e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 791 818 - CB_Lyso_102 CD_Lyso_105 1 0.000000e+00 5.062884e-06 ; 0.361993 -5.062884e-06 8.857500e-05 6.123245e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 819 - CB_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.764157e-06 ; 0.344189 -2.764157e-06 3.502025e-04 4.079062e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 791 820 - CB_Lyso_102 N_Lyso_106 1 0.000000e+00 5.966686e-06 ; 0.366982 -5.966686e-06 2.185500e-05 8.580000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 791 824 - CB_Lyso_102 CA_Lyso_106 1 8.852268e-03 2.121677e-04 ; 0.536954 9.233574e-02 8.099717e-03 7.848200e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 825 - CB_Lyso_102 CB_Lyso_106 1 1.347532e-02 1.941079e-04 ; 0.493269 2.338702e-01 1.606660e-01 1.701707e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 791 826 - CB_Lyso_102 CG_Lyso_106 1 1.007762e-02 8.647577e-05 ; 0.452470 2.936034e-01 6.267778e-01 2.077907e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 791 827 - CB_Lyso_102 SD_Lyso_106 1 4.333603e-03 1.686567e-05 ; 0.396606 2.783777e-01 3.628896e-01 1.617590e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 791 828 - CB_Lyso_102 CE_Lyso_106 1 2.349051e-03 5.034666e-06 ; 0.359070 2.740022e-01 6.876494e-01 3.337430e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 829 - CB_Lyso_102 O_Lyso_107 1 0.000000e+00 4.112699e-06 ; 0.355776 -4.112699e-06 1.385000e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 791 835 - CB_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.619574e-05 ; 0.398826 -1.619574e-05 9.726025e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 791 853 - CB_Lyso_102 O_Lyso_110 1 0.000000e+00 2.358152e-06 ; 0.339663 -2.358152e-06 4.373275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 791 855 - CB_Lyso_102 N_Lyso_111 1 1.851614e-03 1.037176e-05 ; 0.421422 8.263964e-02 6.707892e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 791 856 - CB_Lyso_102 CA_Lyso_111 1 1.948122e-02 2.945234e-04 ; 0.497260 3.221459e-01 7.066785e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 857 - CB_Lyso_102 CB_Lyso_111 1 8.329296e-03 5.106804e-05 ; 0.427816 3.396311e-01 9.928514e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 858 - CB_Lyso_102 CG1_Lyso_111 1 3.112408e-03 7.192132e-06 ; 0.363602 3.367251e-01 9.383030e-01 1.708350e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 859 - CB_Lyso_102 CG2_Lyso_111 1 1.592054e-03 1.882934e-06 ; 0.325197 3.365277e-01 9.347088e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 860 - CB_Lyso_102 C_Lyso_111 1 0.000000e+00 9.803973e-06 ; 0.382487 -9.803973e-06 3.594750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 861 - CB_Lyso_102 CD1_Lyso_114 1 1.192588e-03 3.244890e-06 ; 0.373638 1.095774e-01 1.132599e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 876 - CB_Lyso_102 CD2_Lyso_114 1 1.192588e-03 3.244890e-06 ; 0.373638 1.095774e-01 1.132599e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 877 - CB_Lyso_102 CE1_Lyso_114 1 1.956734e-03 5.997844e-06 ; 0.381134 1.595910e-01 2.995310e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 878 - CB_Lyso_102 CE2_Lyso_114 1 1.956734e-03 5.997844e-06 ; 0.381134 1.595910e-01 2.995310e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 879 - CB_Lyso_102 CZ_Lyso_114 1 1.890834e-03 1.089088e-05 ; 0.423384 8.206989e-02 6.633985e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 880 - CB_Lyso_102 CG_Lyso_118 1 0.000000e+00 3.899251e-05 ; 0.429123 -3.899251e-05 3.025325e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 907 - CB_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.251043e-05 ; 0.390337 -1.251043e-05 7.616925e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 908 - CB_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.453771e-05 ; 0.395253 -1.453771e-05 2.379475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 909 - CB_Lyso_102 CG_Lyso_133 1 0.000000e+00 5.316704e-05 ; 0.440356 -5.316704e-05 1.590250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 1036 - CB_Lyso_102 CD2_Lyso_133 1 0.000000e+00 1.429720e-05 ; 0.394703 -1.429720e-05 2.731675e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 1038 - CB_Lyso_102 CG_Lyso_138 1 0.000000e+00 9.360901e-06 ; 0.381016 -9.360901e-06 5.708500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 1075 - CB_Lyso_102 NE1_Lyso_138 1 4.411528e-03 2.691951e-05 ; 0.427477 1.807386e-01 4.518915e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 791 1078 - CB_Lyso_102 CE2_Lyso_138 1 6.896099e-03 5.063573e-05 ; 0.440868 2.347956e-01 1.292845e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 1079 - CB_Lyso_102 CE3_Lyso_138 1 0.000000e+00 6.937209e-06 ; 0.371620 -6.937209e-06 7.165200e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 1080 - CB_Lyso_102 CZ2_Lyso_138 1 5.976004e-03 2.968247e-05 ; 0.413062 3.007889e-01 4.665104e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 1081 - CB_Lyso_102 CH2_Lyso_138 1 6.393020e-03 4.371070e-05 ; 0.435659 2.337568e-01 1.266992e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 791 1083 - CB_Lyso_102 CA_Lyso_149 1 0.000000e+00 4.365755e-05 ; 0.433183 -4.365755e-05 1.147450e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 1174 - CB_Lyso_102 CB_Lyso_149 1 1.860037e-02 3.116542e-04 ; 0.505854 2.775301e-01 2.967836e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 791 1175 - CB_Lyso_102 CG1_Lyso_149 1 7.563493e-03 4.254973e-05 ; 0.421725 3.361151e-01 9.272398e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 1176 - CB_Lyso_102 CG2_Lyso_149 1 8.931587e-03 8.825480e-05 ; 0.463235 2.259743e-01 1.089056e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 1177 - CB_Lyso_102 CD_Lyso_150 1 0.000000e+00 1.741137e-05 ; 0.401239 -1.741137e-05 4.573250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 791 1185 - CG_Lyso_102 O_Lyso_102 1 0.000000e+00 6.902173e-06 ; 0.371463 -6.902173e-06 9.928493e-01 9.675006e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 792 796 - CG_Lyso_102 N_Lyso_103 1 0.000000e+00 3.687647e-05 ; 0.427132 -3.687647e-05 9.997655e-01 9.894041e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 792 797 - CG_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.628518e-04 ; 0.483410 -1.628518e-04 6.543254e-01 8.001872e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 798 - CG_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.888005e-04 ; 0.507049 -2.888005e-04 3.073607e-02 2.889516e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 799 - CG_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.522948e-05 ; 0.396787 -1.522948e-05 4.536700e-04 4.454798e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 800 - CG_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.360243e-04 ; 0.476213 -1.360243e-04 6.077647e-03 9.887253e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 801 - CG_Lyso_102 CA_Lyso_105 1 0.000000e+00 1.830857e-04 ; 0.488151 -1.830857e-04 1.597436e-02 1.041709e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 816 - CG_Lyso_102 CB_Lyso_105 1 9.187552e-03 1.232209e-04 ; 0.487432 1.712597e-01 1.657044e-01 5.929825e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 817 - CG_Lyso_102 CG_Lyso_105 1 0.000000e+00 6.263892e-06 ; 0.368471 -6.263892e-06 1.489137e-03 9.581150e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 818 - CG_Lyso_102 CD_Lyso_105 1 0.000000e+00 8.967684e-06 ; 0.379656 -8.967684e-06 2.794225e-04 4.366960e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 819 - CG_Lyso_102 N_Lyso_106 1 0.000000e+00 3.839266e-06 ; 0.353743 -3.839266e-06 1.002842e-03 2.656300e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 792 824 - CG_Lyso_102 CA_Lyso_106 1 1.500401e-02 3.044831e-04 ; 0.522267 1.848380e-01 6.238040e-02 1.714302e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 825 - CG_Lyso_102 CB_Lyso_106 1 7.754966e-03 6.007781e-05 ; 0.444825 2.502567e-01 1.746288e-01 9.314200e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 826 - CG_Lyso_102 CG_Lyso_106 1 3.813616e-03 1.518203e-05 ; 0.398106 2.394881e-01 3.405901e-01 3.234075e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 827 - CG_Lyso_102 SD_Lyso_106 1 3.480838e-03 1.096089e-05 ; 0.382849 2.763513e-01 3.017429e-01 1.399085e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 792 828 - CG_Lyso_102 CE_Lyso_106 1 2.008299e-03 3.717701e-06 ; 0.350408 2.712202e-01 7.193373e-01 3.685290e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 829 - CG_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.792184e-05 ; 0.402206 -1.792184e-05 4.644275e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 853 - CG_Lyso_102 C_Lyso_110 1 0.000000e+00 6.557283e-06 ; 0.369880 -6.557283e-06 1.065262e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 854 - CG_Lyso_102 O_Lyso_110 1 0.000000e+00 2.381188e-06 ; 0.339938 -2.381188e-06 4.055000e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 792 855 - CG_Lyso_102 N_Lyso_111 1 0.000000e+00 3.684695e-06 ; 0.352533 -3.684695e-06 1.324235e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 792 856 - CG_Lyso_102 CA_Lyso_111 1 1.614450e-02 2.365925e-04 ; 0.494686 2.754153e-01 2.848268e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 857 - CG_Lyso_102 CB_Lyso_111 1 1.355036e-02 1.408681e-04 ; 0.467172 3.258587e-01 7.595853e-01 4.570500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 858 - CG_Lyso_102 CG1_Lyso_111 1 5.271366e-03 2.209822e-05 ; 0.401549 3.143613e-01 6.074078e-01 2.501850e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 859 - CG_Lyso_102 CG2_Lyso_111 1 2.797273e-03 5.830269e-06 ; 0.357404 3.355222e-01 9.166102e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 860 - CG_Lyso_102 C_Lyso_111 1 0.000000e+00 1.109260e-05 ; 0.386444 -1.109260e-05 9.365000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 861 - CG_Lyso_102 CG_Lyso_114 1 1.961505e-03 1.249562e-05 ; 0.430554 7.697702e-02 6.008487e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 875 - CG_Lyso_102 CD1_Lyso_114 1 2.331409e-03 8.550717e-06 ; 0.392703 1.589185e-01 2.956396e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 876 - CG_Lyso_102 CD2_Lyso_114 1 2.331409e-03 8.550717e-06 ; 0.392703 1.589185e-01 2.956396e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 877 - CG_Lyso_102 CE1_Lyso_114 1 2.555703e-03 8.063235e-06 ; 0.382972 2.025124e-01 6.901028e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 878 - CG_Lyso_102 CE2_Lyso_114 1 2.555703e-03 8.063235e-06 ; 0.382972 2.025124e-01 6.901028e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 879 - CG_Lyso_102 CZ_Lyso_114 1 2.869631e-03 1.330496e-05 ; 0.408349 1.547314e-01 2.725228e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 880 - CG_Lyso_102 CG_Lyso_118 1 0.000000e+00 3.402779e-05 ; 0.424280 -3.402779e-05 8.489025e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 907 - CG_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.336815e-05 ; 0.392500 -1.336815e-05 4.655800e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 908 - CG_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.219382e-05 ; 0.389504 -1.219382e-05 9.134725e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 909 - CG_Lyso_102 CG_Lyso_133 1 0.000000e+00 3.211225e-05 ; 0.422237 -3.211225e-05 1.263987e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 1036 - CG_Lyso_102 CD1_Lyso_133 1 6.965704e-03 9.391391e-05 ; 0.487859 1.291636e-01 1.657608e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 1037 - CG_Lyso_102 CD2_Lyso_133 1 5.977539e-03 6.343850e-05 ; 0.468783 1.408095e-01 2.078891e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 1038 - CG_Lyso_102 CB_Lyso_138 1 0.000000e+00 1.566749e-05 ; 0.397725 -1.566749e-05 1.219495e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 1074 - CG_Lyso_102 CG_Lyso_138 1 5.465403e-03 4.585287e-05 ; 0.450772 1.628613e-01 3.191976e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1075 - CG_Lyso_102 CD1_Lyso_138 1 6.074551e-03 4.231699e-05 ; 0.437019 2.179985e-01 9.325989e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1076 - CG_Lyso_102 CD2_Lyso_138 1 7.992703e-03 5.630887e-05 ; 0.437838 2.836289e-01 3.341527e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1077 - CG_Lyso_102 NE1_Lyso_138 1 4.665926e-03 1.792606e-05 ; 0.395753 3.036204e-01 4.929163e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 792 1078 - CG_Lyso_102 CE2_Lyso_138 1 5.070388e-03 1.913730e-05 ; 0.394584 3.358472e-01 9.224225e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1079 - CG_Lyso_102 CE3_Lyso_138 1 7.428930e-03 5.654622e-05 ; 0.443520 2.439995e-01 1.546229e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1080 - CG_Lyso_102 CZ2_Lyso_138 1 2.703267e-03 5.378827e-06 ; 0.354650 3.396489e-01 9.931954e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1081 - CG_Lyso_102 CZ3_Lyso_138 1 7.558849e-03 4.659853e-05 ; 0.428206 3.065343e-01 5.216529e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1082 - CG_Lyso_102 CH2_Lyso_138 1 3.639747e-03 9.813129e-06 ; 0.373069 3.375009e-01 9.525668e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1083 - CG_Lyso_102 CA_Lyso_149 1 2.044512e-02 4.857144e-04 ; 0.536165 2.151485e-01 8.823202e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 1174 - CG_Lyso_102 CB_Lyso_149 1 1.097988e-02 9.019007e-05 ; 0.449187 3.341768e-01 8.929417e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 792 1175 - CG_Lyso_102 CG1_Lyso_149 1 2.024555e-03 3.020193e-06 ; 0.338027 3.392849e-01 9.861917e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 1176 - CG_Lyso_102 CG2_Lyso_149 1 8.795971e-03 6.099762e-05 ; 0.436688 3.170989e-01 6.406183e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 1177 - CG_Lyso_102 C_Lyso_149 1 0.000000e+00 1.290823e-05 ; 0.391356 -1.290823e-05 1.407500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 792 1178 - CG_Lyso_102 CG1_Lyso_150 1 0.000000e+00 1.867564e-05 ; 0.403589 -1.867564e-05 3.363000e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 792 1183 - CG_Lyso_102 CD_Lyso_150 1 6.355261e-03 7.167103e-05 ; 0.473553 1.408845e-01 2.081925e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 792 1185 - SD_Lyso_102 C_Lyso_102 1 0.000000e+00 3.938658e-05 ; 0.429483 -3.938658e-05 2.221199e-01 5.639239e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 795 - SD_Lyso_102 O_Lyso_102 1 0.000000e+00 1.858166e-06 ; 0.332984 -1.858166e-06 8.395150e-04 6.281650e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 793 796 - SD_Lyso_102 N_Lyso_103 1 0.000000e+00 2.870780e-06 ; 0.345276 -2.870780e-06 2.525600e-04 1.180021e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 793 797 - SD_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.520730e-05 ; 0.396739 -1.520730e-05 2.230575e-04 8.288299e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 798 - SD_Lyso_102 CB_Lyso_105 1 0.000000e+00 1.143699e-05 ; 0.387429 -1.143699e-05 3.305250e-05 5.148603e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 817 - SD_Lyso_102 N_Lyso_106 1 0.000000e+00 2.855388e-06 ; 0.345122 -2.855388e-06 4.902500e-06 5.126950e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 793 824 - SD_Lyso_102 CA_Lyso_106 1 0.000000e+00 1.608481e-05 ; 0.398598 -1.608481e-05 3.498875e-04 8.721250e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 825 - SD_Lyso_102 CG_Lyso_106 1 3.066036e-03 1.476307e-05 ; 0.410929 1.591907e-01 4.621613e-02 2.091340e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 827 - SD_Lyso_102 SD_Lyso_106 1 3.092059e-03 1.441750e-05 ; 0.408734 1.657851e-01 6.506823e-02 2.590062e-03 0.005246 0.001345 2.724050e-06 0.498466 True md_ensemble 793 828 - SD_Lyso_102 CE_Lyso_106 1 3.123082e-03 1.059746e-05 ; 0.387647 2.300939e-01 4.551984e-01 5.188627e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 829 - SD_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.264199e-05 ; 0.390677 -1.264199e-05 2.527500e-06 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 853 - SD_Lyso_102 C_Lyso_110 1 0.000000e+00 2.908141e-06 ; 0.345648 -2.908141e-06 7.269625e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 854 - SD_Lyso_102 O_Lyso_110 1 0.000000e+00 9.541876e-07 ; 0.314994 -9.541876e-07 5.808725e-04 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 793 855 - SD_Lyso_102 N_Lyso_111 1 0.000000e+00 1.668582e-06 ; 0.330011 -1.668582e-06 7.893675e-04 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 793 856 - SD_Lyso_102 CA_Lyso_111 1 8.466735e-03 6.622101e-05 ; 0.445533 2.706301e-01 2.595193e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 857 - SD_Lyso_102 CB_Lyso_111 1 8.193711e-03 5.485460e-05 ; 0.434132 3.059766e-01 5.160260e-01 4.102550e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 858 - SD_Lyso_102 CG1_Lyso_111 1 3.278961e-03 8.529541e-06 ; 0.370850 3.151280e-01 6.165311e-01 5.002950e-04 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 859 - SD_Lyso_102 CG2_Lyso_111 1 3.073885e-03 7.487647e-06 ; 0.366812 3.154786e-01 6.207491e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 860 - SD_Lyso_102 C_Lyso_111 1 0.000000e+00 3.282242e-06 ; 0.349152 -3.282242e-06 2.869325e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 861 - SD_Lyso_102 O_Lyso_111 1 0.000000e+00 1.300449e-06 ; 0.323227 -1.300449e-06 3.888750e-05 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 793 862 - SD_Lyso_102 CB_Lyso_114 1 2.612494e-03 1.043798e-05 ; 0.398346 1.634685e-01 3.229891e-02 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 874 - SD_Lyso_102 CG_Lyso_114 1 2.051462e-03 5.800396e-06 ; 0.376039 1.813883e-01 4.576364e-02 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 875 - SD_Lyso_102 CD1_Lyso_114 1 1.648554e-03 2.926711e-06 ; 0.347973 2.321488e-01 1.227988e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 876 - SD_Lyso_102 CD2_Lyso_114 1 1.648554e-03 2.926711e-06 ; 0.347973 2.321488e-01 1.227988e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 877 - SD_Lyso_102 CE1_Lyso_114 1 1.587310e-03 2.668339e-06 ; 0.344823 2.360602e-01 1.325030e-01 1.103925e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 878 - SD_Lyso_102 CE2_Lyso_114 1 1.587310e-03 2.668339e-06 ; 0.344823 2.360602e-01 1.325030e-01 1.103925e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 879 - SD_Lyso_102 CZ_Lyso_114 1 3.036550e-03 1.155409e-05 ; 0.395117 1.995102e-01 6.509695e-02 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 880 - SD_Lyso_102 CB_Lyso_118 1 0.000000e+00 1.539615e-05 ; 0.397147 -1.539615e-05 1.525000e-07 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 906 - SD_Lyso_102 CG_Lyso_118 1 3.379144e-03 2.257706e-05 ; 0.433987 1.264404e-01 1.572117e-02 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 907 - SD_Lyso_102 CD1_Lyso_118 1 1.627103e-03 6.447908e-06 ; 0.397802 1.026482e-01 9.898250e-03 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 908 - SD_Lyso_102 CD2_Lyso_118 1 1.739201e-03 5.775920e-06 ; 0.386259 1.309238e-01 1.715327e-02 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 909 - SD_Lyso_102 CG_Lyso_121 1 0.000000e+00 2.120848e-05 ; 0.407889 -2.120848e-05 2.773500e-05 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 934 - SD_Lyso_102 CA_Lyso_133 1 0.000000e+00 2.340783e-05 ; 0.411257 -2.340783e-05 9.342500e-06 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1034 - SD_Lyso_102 CG_Lyso_133 1 1.335225e-02 1.451041e-04 ; 0.470639 3.071631e-01 5.280697e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1036 - SD_Lyso_102 CD1_Lyso_133 1 4.439311e-03 1.533331e-05 ; 0.388794 3.213182e-01 6.953951e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1037 - SD_Lyso_102 CD2_Lyso_133 1 4.227390e-03 1.419774e-05 ; 0.386982 3.146773e-01 6.111520e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1038 - SD_Lyso_102 CB_Lyso_138 1 0.000000e+00 9.262945e-06 ; 0.380682 -9.262945e-06 7.921000e-05 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 1074 - SD_Lyso_102 CG_Lyso_138 1 0.000000e+00 2.670525e-06 ; 0.343202 -2.670525e-06 1.312047e-03 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1075 - SD_Lyso_102 CD1_Lyso_138 1 0.000000e+00 2.740496e-06 ; 0.343942 -2.740496e-06 1.102647e-03 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1076 - SD_Lyso_102 CD2_Lyso_138 1 4.384916e-03 2.280744e-05 ; 0.416248 2.107589e-01 8.101332e-02 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1077 - SD_Lyso_102 NE1_Lyso_138 1 2.268575e-03 1.093393e-05 ; 0.410996 1.176711e-01 1.325646e-02 0.000000e+00 0.005246 0.001345 2.025676e-06 0.486313 True md_ensemble 793 1078 - SD_Lyso_102 CE2_Lyso_138 1 4.995123e-03 2.245223e-05 ; 0.406243 2.778260e-01 2.984962e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1079 - SD_Lyso_102 CE3_Lyso_138 1 4.845664e-03 2.332021e-05 ; 0.410894 2.517179e-01 1.796617e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1080 - SD_Lyso_102 CZ2_Lyso_138 1 3.399224e-03 8.859599e-06 ; 0.370970 3.260509e-01 7.624296e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1081 - SD_Lyso_102 CZ3_Lyso_138 1 3.588153e-03 1.020009e-05 ; 0.376376 3.155572e-01 6.216982e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1082 - SD_Lyso_102 CH2_Lyso_138 1 2.303356e-03 4.001173e-06 ; 0.346714 3.314934e-01 8.475431e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1083 - SD_Lyso_102 CA_Lyso_149 1 0.000000e+00 1.450249e-05 ; 0.395173 -1.450249e-05 7.654475e-04 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1174 - SD_Lyso_102 CB_Lyso_149 1 1.295905e-02 1.366296e-04 ; 0.468269 3.072852e-01 5.293252e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1175 - SD_Lyso_102 CG1_Lyso_149 1 2.527996e-03 4.796451e-06 ; 0.351850 3.330987e-01 8.744161e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1176 - SD_Lyso_102 CG2_Lyso_149 1 1.178677e-03 3.486356e-06 ; 0.378875 9.962263e-02 9.332710e-03 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1177 - SD_Lyso_102 C_Lyso_149 1 0.000000e+00 4.447110e-06 ; 0.358102 -4.447110e-06 1.587250e-05 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 793 1178 - SD_Lyso_102 CA_Lyso_150 1 0.000000e+00 1.739414e-05 ; 0.401206 -1.739414e-05 1.830625e-04 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1181 - SD_Lyso_102 CB_Lyso_150 1 0.000000e+00 1.882448e-05 ; 0.403856 -1.882448e-05 9.021250e-05 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 793 1182 - SD_Lyso_102 CG1_Lyso_150 1 3.815487e-03 3.300606e-05 ; 0.453079 1.102672e-01 1.147893e-02 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 793 1183 - SD_Lyso_102 CD_Lyso_150 1 3.081463e-03 1.040271e-05 ; 0.387316 2.281957e-01 1.137130e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1185 - SD_Lyso_102 CB_Lyso_153 1 0.000000e+00 6.070607e-06 ; 0.367510 -6.070607e-06 2.499225e-04 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 793 1204 - CE_Lyso_102 C_Lyso_102 1 0.000000e+00 5.584148e-05 ; 0.442160 -5.584148e-05 1.684083e-02 2.478408e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 795 - CE_Lyso_102 O_Lyso_102 1 0.000000e+00 1.673465e-06 ; 0.330092 -1.673465e-06 2.705675e-04 6.086528e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 794 796 - CE_Lyso_102 N_Lyso_103 1 0.000000e+00 3.588928e-06 ; 0.351760 -3.588928e-06 4.995750e-05 5.976338e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 794 797 - CE_Lyso_102 CA_Lyso_103 1 0.000000e+00 2.904558e-05 ; 0.418720 -2.904558e-05 4.996500e-05 7.333772e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 798 - CE_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.616208e-05 ; 0.415087 -2.616208e-05 5.000750e-05 2.851503e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 799 - CE_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.091311e-05 ; 0.385919 -1.091311e-05 5.003000e-05 1.377987e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 800 - CE_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.526857e-05 ; 0.396871 -1.526857e-05 2.880750e-05 2.451806e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 801 - CE_Lyso_102 CB_Lyso_105 1 0.000000e+00 3.136803e-05 ; 0.421412 -3.136803e-05 1.012800e-04 8.540190e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 817 - CE_Lyso_102 CG_Lyso_105 1 0.000000e+00 2.429814e-05 ; 0.412538 -2.429814e-05 1.713000e-05 1.278104e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 818 - CE_Lyso_102 CD_Lyso_105 1 0.000000e+00 5.065916e-06 ; 0.362011 -5.065916e-06 4.993500e-05 9.724947e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 819 - CE_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.690999e-06 ; 0.343420 -2.690999e-06 5.808000e-05 6.980717e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 794 820 - CE_Lyso_102 CA_Lyso_106 1 0.000000e+00 3.008857e-05 ; 0.419952 -3.008857e-05 4.935725e-04 2.894137e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 825 - CE_Lyso_102 CB_Lyso_106 1 5.342164e-03 4.998396e-05 ; 0.459042 1.427394e-01 4.557253e-02 2.839657e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 826 - CE_Lyso_102 CG_Lyso_106 1 5.263942e-03 3.146355e-05 ; 0.426006 2.201681e-01 3.245471e-01 4.486967e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 827 - CE_Lyso_102 SD_Lyso_106 1 1.945964e-03 3.867609e-06 ; 0.354583 2.447750e-01 5.585152e-01 4.785247e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 794 828 - CE_Lyso_102 CE_Lyso_106 1 1.305428e-03 1.842407e-06 ; 0.334918 2.312385e-01 7.534914e-01 8.399707e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 829 - CE_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.576292e-05 ; 0.397927 -1.576292e-05 1.177875e-04 4.418250e-05 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 853 - CE_Lyso_102 CA_Lyso_111 1 1.286347e-02 1.298875e-04 ; 0.464909 3.184850e-01 6.581205e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 857 - CE_Lyso_102 CB_Lyso_111 1 1.224550e-02 1.161045e-04 ; 0.460057 3.228824e-01 7.168723e-01 4.141400e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 858 - CE_Lyso_102 CG1_Lyso_111 1 4.716622e-03 1.774330e-05 ; 0.394367 3.134495e-01 5.967337e-01 2.501700e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 859 - CE_Lyso_102 CG2_Lyso_111 1 5.265437e-03 2.136717e-05 ; 0.399379 3.243857e-01 7.381370e-01 2.727650e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 860 - CE_Lyso_102 CA_Lyso_114 1 6.872064e-03 1.129705e-04 ; 0.504250 1.045080e-01 1.026277e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 873 - CE_Lyso_102 CB_Lyso_114 1 6.811445e-03 4.086830e-05 ; 0.426276 2.838128e-01 3.353496e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 874 - CE_Lyso_102 CG_Lyso_114 1 3.303622e-03 8.734240e-06 ; 0.371854 3.123889e-01 5.845531e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 875 - CE_Lyso_102 CD1_Lyso_114 1 1.852475e-03 2.727110e-06 ; 0.337281 3.145878e-01 6.100895e-01 1.017175e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 876 - CE_Lyso_102 CD2_Lyso_114 1 1.852475e-03 2.727110e-06 ; 0.337281 3.145878e-01 6.100895e-01 1.017175e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 877 - CE_Lyso_102 CE1_Lyso_114 1 1.236132e-03 1.199327e-06 ; 0.314639 3.185166e-01 6.585249e-01 4.216800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 878 - CE_Lyso_102 CE2_Lyso_114 1 1.236132e-03 1.199327e-06 ; 0.314639 3.185166e-01 6.585249e-01 4.216800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 879 - CE_Lyso_102 CZ_Lyso_114 1 1.705346e-03 2.223227e-06 ; 0.330518 3.270252e-01 7.770117e-01 5.002475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 880 - CE_Lyso_102 C_Lyso_114 1 0.000000e+00 9.303381e-06 ; 0.380820 -9.303381e-06 2.227500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 881 - CE_Lyso_102 CA_Lyso_117 1 0.000000e+00 3.684769e-05 ; 0.427105 -3.684769e-05 3.491000e-05 2.500525e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 899 - CE_Lyso_102 CB_Lyso_117 1 0.000000e+00 1.478871e-05 ; 0.395817 -1.478871e-05 2.060250e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 900 - CE_Lyso_102 OG_Lyso_117 1 0.000000e+00 2.773219e-06 ; 0.344283 -2.773219e-06 1.465825e-04 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 794 901 - CE_Lyso_102 CA_Lyso_118 1 0.000000e+00 3.399207e-05 ; 0.424243 -3.399207e-05 7.733250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 905 - CE_Lyso_102 CB_Lyso_118 1 0.000000e+00 1.657889e-05 ; 0.399604 -1.657889e-05 7.374250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 906 - CE_Lyso_102 CG_Lyso_118 1 3.344467e-03 2.588566e-05 ; 0.444756 1.080276e-01 1.098975e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 907 - CE_Lyso_102 CD2_Lyso_118 1 1.787443e-03 7.024970e-06 ; 0.397254 1.136998e-01 1.227128e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 909 - CE_Lyso_102 CG_Lyso_121 1 0.000000e+00 2.427682e-05 ; 0.412508 -2.427682e-05 1.157462e-03 1.025700e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 934 - CE_Lyso_102 CD1_Lyso_121 1 2.743863e-03 1.510278e-05 ; 0.420193 1.246258e-01 1.517609e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 935 - CE_Lyso_102 CD2_Lyso_121 1 0.000000e+00 1.034512e-05 ; 0.384203 -1.034512e-05 3.501550e-04 1.713750e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 936 - CE_Lyso_102 CA_Lyso_133 1 1.149930e-02 2.126487e-04 ; 0.514239 1.554606e-01 2.764145e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1034 - CE_Lyso_102 CB_Lyso_133 1 1.195867e-02 1.263618e-04 ; 0.468442 2.829369e-01 3.296865e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 1035 - CE_Lyso_102 CG_Lyso_133 1 8.684952e-03 5.570500e-05 ; 0.431044 3.385171e-01 9.715770e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1036 - CE_Lyso_102 CD1_Lyso_133 1 3.093888e-03 7.214113e-06 ; 0.364150 3.317159e-01 8.512168e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1037 - CE_Lyso_102 CD2_Lyso_133 1 2.406726e-03 4.274088e-06 ; 0.347992 3.388051e-01 9.770320e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1038 - CE_Lyso_102 C_Lyso_133 1 0.000000e+00 6.381517e-06 ; 0.369043 -6.381517e-06 1.327300e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1039 - CE_Lyso_102 O_Lyso_133 1 0.000000e+00 2.004436e-06 ; 0.335094 -2.004436e-06 1.490325e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 794 1040 - CE_Lyso_102 CA_Lyso_138 1 6.040157e-03 1.151204e-04 ; 0.516834 7.922902e-02 6.277450e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1073 - CE_Lyso_102 CB_Lyso_138 1 8.415915e-03 6.504009e-05 ; 0.444645 2.722461e-01 2.678036e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 1074 - CE_Lyso_102 CG_Lyso_138 1 4.029583e-03 1.343760e-05 ; 0.386524 3.020915e-01 4.784778e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1075 - CE_Lyso_102 CD1_Lyso_138 1 4.706731e-03 2.031238e-05 ; 0.403497 2.726578e-01 2.699565e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1076 - CE_Lyso_102 CD2_Lyso_138 1 2.041228e-03 3.125140e-06 ; 0.339492 3.333139e-01 8.780830e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1077 - CE_Lyso_102 NE1_Lyso_138 1 3.908576e-03 1.283527e-05 ; 0.385536 2.975583e-01 4.381058e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 794 1078 - CE_Lyso_102 CE2_Lyso_138 1 2.244351e-03 3.772971e-06 ; 0.344825 3.337630e-01 8.857849e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1079 - CE_Lyso_102 CE3_Lyso_138 1 1.806426e-03 2.424006e-06 ; 0.332113 3.365476e-01 9.350703e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1080 - CE_Lyso_102 CZ2_Lyso_138 1 1.929220e-03 2.761083e-06 ; 0.335699 3.369956e-01 9.432518e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1081 - CE_Lyso_102 CZ3_Lyso_138 1 1.447008e-03 1.547964e-06 ; 0.319802 3.381591e-01 9.648368e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1082 - CE_Lyso_102 CH2_Lyso_138 1 1.377294e-03 1.400677e-06 ; 0.317116 3.385754e-01 9.726788e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1083 - CE_Lyso_102 CA_Lyso_146 1 0.000000e+00 4.130335e-05 ; 0.431187 -4.130335e-05 1.009250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1149 - CE_Lyso_102 CA_Lyso_149 1 9.410323e-03 1.575693e-04 ; 0.505799 1.405004e-01 2.066434e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1174 - CE_Lyso_102 CB_Lyso_149 1 1.044819e-02 1.068285e-04 ; 0.465880 2.554670e-01 1.932487e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1175 - CE_Lyso_102 CG1_Lyso_149 1 2.580252e-03 5.375444e-06 ; 0.357376 3.096348e-01 5.540706e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1176 - CE_Lyso_102 CG2_Lyso_149 1 9.742710e-04 3.236109e-06 ; 0.386270 7.332911e-02 5.597040e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1177 - CE_Lyso_102 C_Lyso_149 1 2.113682e-03 1.429802e-05 ; 0.434883 7.811659e-02 6.143117e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 794 1178 - CE_Lyso_102 N_Lyso_150 1 0.000000e+00 2.772777e-06 ; 0.344278 -2.772777e-06 1.251540e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 794 1180 - CE_Lyso_102 CA_Lyso_150 1 6.725179e-03 9.103329e-05 ; 0.488183 1.242074e-01 1.505312e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1181 - CE_Lyso_102 CB_Lyso_150 1 4.684613e-03 7.182978e-05 ; 0.498431 7.638057e-02 5.939202e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 794 1182 - CE_Lyso_102 CG1_Lyso_150 1 6.461236e-03 5.645411e-05 ; 0.453834 1.848739e-01 4.897304e-02 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 794 1183 - CE_Lyso_102 CD_Lyso_150 1 2.276492e-03 5.524470e-06 ; 0.366582 2.345210e-01 1.285961e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1185 - CE_Lyso_102 CB_Lyso_153 1 2.078876e-03 8.004990e-06 ; 0.395903 1.349697e-01 1.855730e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 794 1204 - C_Lyso_102 CG1_Lyso_103 1 0.000000e+00 3.643719e-05 ; 0.426706 -3.643719e-05 9.691519e-01 9.843349e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 795 800 - C_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.313016e-05 ; 0.410848 -2.313016e-05 9.999089e-01 9.964324e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 795 801 - C_Lyso_102 O_Lyso_103 1 0.000000e+00 4.254127e-06 ; 0.356780 -4.254127e-06 9.999744e-01 9.471699e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 795 803 - C_Lyso_102 N_Lyso_104 1 0.000000e+00 1.011042e-06 ; 0.316517 -1.011042e-06 9.999931e-01 9.792690e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 795 804 - C_Lyso_102 CA_Lyso_104 1 0.000000e+00 3.742228e-06 ; 0.352989 -3.742228e-06 1.000000e+00 8.670481e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 795 805 - C_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.189642e-05 ; 0.388703 -1.189642e-05 7.018950e-01 2.183292e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 806 - C_Lyso_102 C_Lyso_104 1 3.035706e-03 1.317431e-05 ; 0.403873 1.748765e-01 9.940709e-01 3.315749e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 813 - C_Lyso_102 N_Lyso_105 1 1.585943e-03 2.166066e-06 ; 0.333092 2.902974e-01 1.000000e+00 3.535347e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 795 815 - C_Lyso_102 CA_Lyso_105 1 4.336910e-03 1.761641e-05 ; 0.399444 2.669214e-01 1.000000e+00 5.569840e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 795 816 - C_Lyso_102 CB_Lyso_105 1 3.796493e-03 1.287453e-05 ; 0.387607 2.798812e-01 9.999522e-01 4.328885e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 817 - C_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.554729e-05 ; 0.397470 -1.554729e-05 1.044416e-02 7.631292e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 818 - C_Lyso_102 C_Lyso_105 1 7.740584e-03 4.555397e-05 ; 0.424905 3.288223e-01 8.046447e-01 1.722725e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 822 - C_Lyso_102 N_Lyso_106 1 3.090068e-03 7.024881e-06 ; 0.362614 3.398108e-01 9.963274e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 795 824 - C_Lyso_102 CA_Lyso_106 1 1.031313e-02 7.826723e-05 ; 0.443301 3.397357e-01 9.948741e-01 1.465750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 795 825 - C_Lyso_102 CB_Lyso_106 1 7.247162e-03 3.966912e-05 ; 0.419805 3.309964e-01 8.393916e-01 2.583125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 826 - C_Lyso_102 CG_Lyso_106 1 5.100237e-03 1.966196e-05 ; 0.395980 3.307455e-01 8.353052e-01 8.759575e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 827 - C_Lyso_102 SD_Lyso_106 1 3.225594e-03 1.126487e-05 ; 0.389511 2.309049e-01 1.198643e-01 2.438775e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 795 828 - C_Lyso_102 CE_Lyso_106 1 3.929764e-03 1.260698e-05 ; 0.384038 3.062399e-01 5.186749e-01 9.919650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 795 829 - C_Lyso_102 C_Lyso_106 1 3.305988e-03 2.168493e-05 ; 0.432656 1.260041e-01 1.558833e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 830 - C_Lyso_102 N_Lyso_107 1 3.541788e-03 1.387067e-05 ; 0.397020 2.260932e-01 1.091578e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 795 832 - C_Lyso_102 CA_Lyso_107 1 6.221732e-03 5.420351e-05 ; 0.453614 1.785398e-01 4.329776e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 833 - C_Lyso_102 O_Lyso_107 1 1.516861e-03 4.754314e-06 ; 0.382552 1.209883e-01 1.413974e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 795 835 - C_Lyso_102 CA_Lyso_110 1 0.000000e+00 7.265828e-06 ; 0.373056 -7.265828e-06 5.084625e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 795 853 - C_Lyso_102 C_Lyso_110 1 0.000000e+00 3.178705e-06 ; 0.348220 -3.178705e-06 3.073750e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 854 - C_Lyso_102 N_Lyso_111 1 0.000000e+00 1.656101e-06 ; 0.329805 -1.656101e-06 7.030925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 795 856 - C_Lyso_102 CA_Lyso_111 1 8.483660e-03 1.060259e-04 ; 0.481731 1.697050e-01 3.646319e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 795 857 - C_Lyso_102 CB_Lyso_111 1 1.080438e-02 8.662399e-05 ; 0.447376 3.369005e-01 9.415094e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 795 858 - C_Lyso_102 CG1_Lyso_111 1 1.866912e-03 3.402960e-06 ; 0.349507 2.560536e-01 1.954658e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 795 859 - C_Lyso_102 CG2_Lyso_111 1 1.367665e-03 1.394616e-06 ; 0.317258 3.353086e-01 9.128117e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 795 860 - C_Lyso_102 CD1_Lyso_114 1 0.000000e+00 3.384160e-06 ; 0.350043 -3.384160e-06 1.822425e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 876 - C_Lyso_102 CD2_Lyso_114 1 0.000000e+00 3.384160e-06 ; 0.350043 -3.384160e-06 1.822425e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 877 - C_Lyso_102 CE1_Lyso_114 1 0.000000e+00 2.722416e-06 ; 0.343753 -2.722416e-06 9.814050e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 878 - C_Lyso_102 CE2_Lyso_114 1 0.000000e+00 2.722416e-06 ; 0.343753 -2.722416e-06 9.814050e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 879 - C_Lyso_102 CZ_Lyso_114 1 0.000000e+00 4.033181e-06 ; 0.355198 -4.033181e-06 3.495500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 880 - C_Lyso_102 CD1_Lyso_138 1 0.000000e+00 4.795149e-06 ; 0.360357 -4.795149e-06 5.030000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 1076 - C_Lyso_102 NE1_Lyso_138 1 0.000000e+00 2.333642e-06 ; 0.339367 -2.333642e-06 4.104325e-04 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 795 1078 - C_Lyso_102 CE2_Lyso_138 1 0.000000e+00 3.433616e-06 ; 0.350466 -3.433616e-06 1.606950e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 1079 - C_Lyso_102 CZ2_Lyso_138 1 0.000000e+00 3.300619e-06 ; 0.349314 -3.300619e-06 2.254025e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 1081 - C_Lyso_102 CH2_Lyso_138 1 0.000000e+00 3.892428e-06 ; 0.354148 -3.892428e-06 5.000750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 795 1083 - O_Lyso_102 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 796 - O_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.840624e-05 ; 0.417944 -2.840624e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 799 - O_Lyso_102 CG1_Lyso_103 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.098386e-02 3.279439e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 796 800 - O_Lyso_102 CG2_Lyso_103 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.457713e-01 3.746517e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 796 801 - O_Lyso_102 C_Lyso_103 1 0.000000e+00 5.378960e-07 ; 0.300302 -5.378960e-07 9.999984e-01 9.945365e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 802 - O_Lyso_102 O_Lyso_103 1 0.000000e+00 2.021132e-06 ; 0.335325 -2.021132e-06 9.999896e-01 9.436890e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 803 - O_Lyso_102 N_Lyso_104 1 0.000000e+00 1.772598e-06 ; 0.331679 -1.772598e-06 9.999163e-01 7.759803e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 796 804 - O_Lyso_102 CA_Lyso_104 1 0.000000e+00 4.386884e-06 ; 0.357695 -4.386884e-06 9.996175e-01 5.948989e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 805 - O_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.904963e-06 ; 0.333675 -1.904963e-06 4.329397e-03 2.278463e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 806 - O_Lyso_102 C_Lyso_104 1 1.568020e-03 3.215835e-06 ; 0.356443 1.911390e-01 9.621255e-01 2.339154e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 813 - O_Lyso_102 O_Lyso_104 1 1.838471e-03 1.129842e-05 ; 0.427983 7.478871e-02 3.759189e-01 8.780149e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 814 - O_Lyso_102 N_Lyso_105 1 4.184748e-04 1.731705e-07 ; 0.272982 2.528161e-01 1.000000e+00 7.327610e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 796 815 - O_Lyso_102 CA_Lyso_105 1 1.002291e-03 1.072596e-06 ; 0.319821 2.341485e-01 9.999989e-01 1.053441e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 816 - O_Lyso_102 CB_Lyso_105 1 9.670412e-04 9.654948e-07 ; 0.316143 2.421475e-01 9.999889e-01 9.016830e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 817 - O_Lyso_102 CG_Lyso_105 1 3.067828e-03 1.639640e-05 ; 0.418138 1.435005e-01 2.219462e-01 1.362646e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 818 - O_Lyso_102 CD_Lyso_105 1 0.000000e+00 1.599555e-06 ; 0.328852 -1.599555e-06 8.932500e-06 4.301632e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 819 - O_Lyso_102 OE1_Lyso_105 1 2.069152e-03 1.379247e-05 ; 0.433819 7.760380e-02 4.984729e-02 1.102239e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 820 - O_Lyso_102 C_Lyso_105 1 1.671235e-03 2.053803e-06 ; 0.327281 3.399824e-01 9.996576e-01 9.941400e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 822 - O_Lyso_102 O_Lyso_105 1 6.124231e-03 3.934350e-05 ; 0.431158 2.383253e-01 7.054713e-01 6.851995e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 823 - O_Lyso_102 N_Lyso_106 1 3.474947e-04 8.878949e-08 ; 0.251904 3.399968e-01 9.999386e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 796 824 - O_Lyso_102 CA_Lyso_106 1 1.833442e-03 2.471724e-06 ; 0.332370 3.399963e-01 9.999281e-01 3.005125e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 825 - O_Lyso_102 CB_Lyso_106 1 1.274385e-03 1.194367e-06 ; 0.312828 3.399411e-01 9.988556e-01 5.152300e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 826 - O_Lyso_102 CG_Lyso_106 1 9.798449e-04 7.410661e-07 ; 0.301845 3.238901e-01 9.797401e-01 1.802402e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 827 - O_Lyso_102 SD_Lyso_106 1 1.378075e-03 1.699213e-06 ; 0.327463 2.794074e-01 3.078181e-01 9.501400e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 796 828 - O_Lyso_102 CE_Lyso_106 1 1.276881e-03 1.365191e-06 ; 0.319772 2.985708e-01 5.719217e-01 1.721470e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 796 829 - O_Lyso_102 C_Lyso_106 1 3.168034e-03 7.959750e-06 ; 0.368710 3.152247e-01 6.176919e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 830 - O_Lyso_102 O_Lyso_106 1 4.484356e-03 2.883678e-05 ; 0.431229 1.743385e-01 3.990112e-02 7.514775e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 831 - O_Lyso_102 N_Lyso_107 1 1.127063e-03 1.009202e-06 ; 0.310459 3.146724e-01 6.110936e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 796 832 - O_Lyso_102 CA_Lyso_107 1 3.658190e-03 1.445121e-05 ; 0.397594 2.315093e-01 1.212812e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 833 - O_Lyso_102 C_Lyso_107 1 1.397286e-03 4.776980e-06 ; 0.388131 1.021780e-01 9.808162e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 834 - O_Lyso_102 O_Lyso_107 1 4.602465e-03 1.653315e-05 ; 0.391346 3.203062e-01 6.818445e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 835 - O_Lyso_102 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 841 - O_Lyso_102 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 842 - O_Lyso_102 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 844 - O_Lyso_102 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 851 - O_Lyso_102 CA_Lyso_110 1 0.000000e+00 2.057230e-06 ; 0.335820 -2.057230e-06 1.173465e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 796 853 - O_Lyso_102 C_Lyso_110 1 0.000000e+00 1.001941e-06 ; 0.316279 -1.001941e-06 3.319450e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 854 - O_Lyso_102 O_Lyso_110 1 0.000000e+00 3.421072e-06 ; 0.350359 -3.421072e-06 5.317225e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 796 855 - O_Lyso_102 N_Lyso_111 1 0.000000e+00 5.512424e-07 ; 0.300916 -5.512424e-07 5.036200e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 796 856 - O_Lyso_102 CA_Lyso_111 1 2.183745e-03 1.539264e-05 ; 0.437877 7.745168e-02 6.064202e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 857 - O_Lyso_102 CB_Lyso_111 1 7.795390e-03 5.204675e-05 ; 0.433936 2.918920e-01 3.923977e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 796 858 - O_Lyso_102 CG1_Lyso_111 1 9.056194e-04 1.062852e-06 ; 0.324779 1.929118e-01 5.725811e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 796 859 - O_Lyso_102 CG2_Lyso_111 1 1.172258e-03 1.030159e-06 ; 0.309490 3.334891e-01 8.810804e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 796 860 - O_Lyso_102 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 862 - O_Lyso_102 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 867 - O_Lyso_102 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 871 - O_Lyso_102 CD1_Lyso_114 1 0.000000e+00 1.218514e-06 ; 0.321479 -1.218514e-06 5.876000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 876 - O_Lyso_102 CD2_Lyso_114 1 0.000000e+00 1.218514e-06 ; 0.321479 -1.218514e-06 5.876000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 877 - O_Lyso_102 CE1_Lyso_114 1 0.000000e+00 9.153130e-07 ; 0.313904 -9.153130e-07 6.635200e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 878 - O_Lyso_102 CE2_Lyso_114 1 0.000000e+00 9.153130e-07 ; 0.313904 -9.153130e-07 6.635200e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 879 - O_Lyso_102 CZ_Lyso_114 1 0.000000e+00 1.323184e-06 ; 0.323694 -1.323184e-06 2.544750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 880 - O_Lyso_102 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 882 - O_Lyso_102 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 889 - O_Lyso_102 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 894 - O_Lyso_102 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 897 - O_Lyso_102 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 903 - O_Lyso_102 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 911 - O_Lyso_102 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 922 - O_Lyso_102 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 930 - O_Lyso_102 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 938 - O_Lyso_102 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 944 - O_Lyso_102 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 947 - O_Lyso_102 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 953 - O_Lyso_102 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 956 - O_Lyso_102 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 965 - O_Lyso_102 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 976 - O_Lyso_102 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 990 - O_Lyso_102 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 995 - O_Lyso_102 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 996 - O_Lyso_102 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 998 - O_Lyso_102 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1004 - O_Lyso_102 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1005 - O_Lyso_102 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1007 - O_Lyso_102 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1012 - O_Lyso_102 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1017 - O_Lyso_102 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1024 - O_Lyso_102 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1029 - O_Lyso_102 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1032 - O_Lyso_102 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1040 - O_Lyso_102 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1045 - O_Lyso_102 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1054 - O_Lyso_102 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1060 - O_Lyso_102 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1071 - O_Lyso_102 CD1_Lyso_138 1 0.000000e+00 1.139071e-06 ; 0.319678 -1.139071e-06 1.108975e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 1076 - O_Lyso_102 NE1_Lyso_138 1 0.000000e+00 6.762201e-07 ; 0.306084 -6.762201e-07 8.243725e-04 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 796 1078 - O_Lyso_102 CE2_Lyso_138 1 0.000000e+00 1.108474e-06 ; 0.318953 -1.108474e-06 1.416325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 1079 - O_Lyso_102 CZ2_Lyso_138 1 0.000000e+00 1.197770e-06 ; 0.321019 -1.197770e-06 6.936000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 1081 - O_Lyso_102 CH2_Lyso_138 1 0.000000e+00 1.594089e-06 ; 0.328758 -1.594089e-06 2.917500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 796 1083 - O_Lyso_102 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1085 - O_Lyso_102 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1097 - O_Lyso_102 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1102 - O_Lyso_102 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1105 - O_Lyso_102 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1111 - O_Lyso_102 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1114 - O_Lyso_102 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1121 - O_Lyso_102 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1128 - O_Lyso_102 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1133 - O_Lyso_102 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1136 - O_Lyso_102 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1147 - O_Lyso_102 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1152 - O_Lyso_102 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1161 - O_Lyso_102 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1172 - O_Lyso_102 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1179 - O_Lyso_102 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1187 - O_Lyso_102 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1194 - O_Lyso_102 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1201 - O_Lyso_102 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1206 - O_Lyso_102 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1217 - O_Lyso_102 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1224 - O_Lyso_102 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1228 - O_Lyso_102 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1235 - O_Lyso_102 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1249 - O_Lyso_102 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1254 - O_Lyso_102 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1255 - O_Lyso_102 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1257 - O_Lyso_102 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1262 - O_Lyso_102 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 796 1274 - O_Lyso_102 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1283 - O_Lyso_102 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 796 1284 - N_Lyso_103 CA_Lyso_104 1 0.000000e+00 3.335897e-06 ; 0.349624 -3.335897e-06 9.999995e-01 9.999304e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 805 - N_Lyso_103 CB_Lyso_104 1 0.000000e+00 5.049650e-06 ; 0.361914 -5.049650e-06 6.370838e-01 1.801961e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 797 806 - N_Lyso_103 C_Lyso_104 1 2.877953e-03 1.415296e-05 ; 0.412377 1.463053e-01 4.665626e-01 2.712429e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 797 813 - N_Lyso_103 N_Lyso_105 1 3.958255e-03 1.174930e-05 ; 0.379098 3.333770e-01 8.791608e-01 6.556475e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 797 815 - N_Lyso_103 CA_Lyso_105 1 1.329272e-02 1.363828e-04 ; 0.466148 3.238979e-01 7.311690e-01 3.812525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 816 - N_Lyso_103 CB_Lyso_105 1 4.134478e-03 3.327825e-05 ; 0.447669 1.284166e-01 1.633703e-02 4.708450e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 797 817 - N_Lyso_103 N_Lyso_106 1 2.056347e-03 8.121695e-06 ; 0.397580 1.301625e-01 1.690122e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 797 824 - N_Lyso_103 CA_Lyso_106 1 9.569943e-03 1.109063e-04 ; 0.475709 2.064442e-01 7.449343e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 825 - N_Lyso_103 CB_Lyso_106 1 4.687909e-03 3.499113e-05 ; 0.442076 1.570147e-01 2.848952e-02 1.762525e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 797 826 - N_Lyso_103 CG_Lyso_106 1 6.240458e-03 4.578103e-05 ; 0.440803 2.126607e-01 8.406535e-02 2.772400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 797 827 - N_Lyso_103 SD_Lyso_106 1 0.000000e+00 1.809136e-06 ; 0.332243 -1.809136e-06 4.324325e-04 5.472250e-05 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 797 828 - N_Lyso_103 N_Lyso_107 1 1.703469e-03 5.990606e-06 ; 0.389962 1.210982e-01 1.417000e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 797 832 - N_Lyso_103 CA_Lyso_107 1 4.551869e-03 3.044836e-05 ; 0.434073 1.701201e-01 3.675872e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 797 833 - N_Lyso_103 C_Lyso_107 1 2.070514e-03 9.998293e-06 ; 0.411126 1.071940e-01 1.081304e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 797 834 - N_Lyso_103 O_Lyso_107 1 1.179224e-03 2.795271e-06 ; 0.365150 1.243679e-01 1.510019e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 797 835 - N_Lyso_103 CA_Lyso_108 1 0.000000e+00 1.004347e-05 ; 0.383257 -1.004347e-05 1.559600e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 837 - N_Lyso_103 N_Lyso_111 1 0.000000e+00 1.823857e-06 ; 0.332468 -1.823857e-06 1.040000e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 797 856 - N_Lyso_103 CA_Lyso_111 1 3.008990e-03 3.087955e-05 ; 0.466167 7.330108e-02 5.593990e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 857 - N_Lyso_103 CB_Lyso_111 1 8.927540e-03 5.958438e-05 ; 0.433910 3.344038e-01 8.968919e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 797 858 - N_Lyso_103 CG1_Lyso_111 1 1.528219e-03 2.366964e-06 ; 0.340148 2.466719e-01 1.628703e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 797 859 - N_Lyso_103 CG2_Lyso_111 1 1.440120e-03 1.546811e-06 ; 0.320017 3.351968e-01 9.108294e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 797 860 - CA_Lyso_103 CB_Lyso_104 1 0.000000e+00 5.316662e-05 ; 0.440355 -5.316662e-05 1.000000e+00 9.999888e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 806 - CA_Lyso_103 CG_Lyso_104 1 0.000000e+00 5.833822e-05 ; 0.443775 -5.833822e-05 3.870667e-01 6.246741e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 807 - CA_Lyso_103 CD1_Lyso_104 1 0.000000e+00 7.315710e-05 ; 0.452225 -7.315710e-05 2.119599e-01 3.734231e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 808 - CA_Lyso_103 CD2_Lyso_104 1 0.000000e+00 7.315710e-05 ; 0.452225 -7.315710e-05 2.119599e-01 3.734231e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 809 - CA_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.403954e-05 ; 0.394106 -1.403954e-05 1.811550e-04 1.209431e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 810 - CA_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.403954e-05 ; 0.394106 -1.403954e-05 1.811550e-04 1.209431e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 811 - CA_Lyso_103 C_Lyso_104 1 0.000000e+00 8.158812e-06 ; 0.376677 -8.158812e-06 9.999993e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 813 - CA_Lyso_103 O_Lyso_104 1 0.000000e+00 4.233246e-05 ; 0.432072 -4.233246e-05 1.244511e-01 6.978747e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 798 814 - CA_Lyso_103 N_Lyso_105 1 0.000000e+00 2.148774e-06 ; 0.337041 -2.148774e-06 9.999965e-01 4.483384e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 798 815 - CA_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.656336e-05 ; 0.399573 -1.656336e-05 9.999955e-01 4.304456e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 798 816 - CA_Lyso_103 CB_Lyso_105 1 8.906734e-03 1.853983e-04 ; 0.524483 1.069723e-01 7.804408e-01 9.748929e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 817 - CA_Lyso_103 CG_Lyso_105 1 0.000000e+00 5.262783e-05 ; 0.439982 -5.262783e-05 4.530000e-06 1.219889e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 818 - CA_Lyso_103 C_Lyso_105 1 9.910910e-03 1.215125e-04 ; 0.480195 2.020906e-01 8.588530e-01 1.687560e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 822 - CA_Lyso_103 N_Lyso_106 1 6.149940e-03 2.781104e-05 ; 0.406653 3.399887e-01 9.997800e-01 1.181900e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 798 824 - CA_Lyso_103 CA_Lyso_106 1 1.110169e-02 1.231967e-04 ; 0.472282 2.501029e-01 1.000000e+00 7.724585e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 798 825 - CA_Lyso_103 CB_Lyso_106 1 1.298371e-02 1.691697e-04 ; 0.485088 2.491236e-01 7.952318e-01 6.260940e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 826 - CA_Lyso_103 CG_Lyso_106 1 1.109994e-02 1.385987e-04 ; 0.481659 2.222401e-01 6.120826e-01 8.128067e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 827 - CA_Lyso_103 CE_Lyso_106 1 0.000000e+00 7.818887e-05 ; 0.454739 -7.818887e-05 2.204754e-02 9.456123e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 798 829 - CA_Lyso_103 C_Lyso_106 1 1.181048e-02 1.040350e-04 ; 0.454449 3.351933e-01 9.900211e-01 1.461940e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 830 - CA_Lyso_103 N_Lyso_107 1 3.108500e-03 7.104998e-06 ; 0.362941 3.399992e-01 9.999851e-01 1.245950e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 798 832 - CA_Lyso_103 CA_Lyso_107 1 4.401810e-03 1.424761e-05 ; 0.384608 3.399858e-01 9.999855e-01 1.345260e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 833 - CA_Lyso_103 C_Lyso_107 1 3.798433e-03 1.060938e-05 ; 0.375273 3.399841e-01 9.996917e-01 2.055000e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 834 - CA_Lyso_103 O_Lyso_107 1 2.487339e-03 4.555953e-06 ; 0.349790 3.394928e-01 9.901858e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 798 835 - CA_Lyso_103 N_Lyso_108 1 7.193956e-03 3.863471e-05 ; 0.418474 3.348867e-01 9.053536e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 798 836 - CA_Lyso_103 CA_Lyso_108 1 1.605169e-02 1.898326e-04 ; 0.477319 3.393209e-01 9.868821e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 798 837 - CA_Lyso_103 CB_Lyso_108 1 1.889617e-02 3.403122e-04 ; 0.511977 2.623070e-01 2.207400e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 838 - CA_Lyso_103 CG_Lyso_108 1 1.986898e-02 3.659477e-04 ; 0.513894 2.696945e-01 2.548403e-01 2.497800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 839 - CA_Lyso_103 CD_Lyso_108 1 6.610433e-03 9.094690e-05 ; 0.489508 1.201190e-01 1.390274e-02 1.746225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 840 - CA_Lyso_103 CA_Lyso_110 1 0.000000e+00 3.363053e-05 ; 0.423865 -3.363053e-05 9.219600e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 798 853 - CA_Lyso_103 C_Lyso_110 1 0.000000e+00 1.918713e-05 ; 0.404499 -1.918713e-05 6.011500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 854 - CA_Lyso_103 N_Lyso_111 1 3.179388e-03 3.361011e-05 ; 0.468476 7.518949e-02 5.803225e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 798 856 - CA_Lyso_103 CA_Lyso_111 1 3.481256e-02 9.305686e-04 ; 0.546809 3.255843e-01 7.555435e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 798 857 - CA_Lyso_103 CB_Lyso_111 1 1.067870e-02 8.386074e-05 ; 0.445834 3.399522e-01 9.990706e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 798 858 - CA_Lyso_103 CG1_Lyso_111 1 5.228080e-03 2.121416e-05 ; 0.399375 3.221059e-01 7.061283e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 798 859 - CA_Lyso_103 CG2_Lyso_111 1 2.274333e-03 3.813249e-06 ; 0.344673 3.391196e-01 9.830251e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 798 860 - CA_Lyso_103 CE1_Lyso_114 1 0.000000e+00 2.407486e-05 ; 0.412221 -2.407486e-05 5.055000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 878 - CA_Lyso_103 CE2_Lyso_114 1 0.000000e+00 2.407486e-05 ; 0.412221 -2.407486e-05 5.055000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 798 879 - CB_Lyso_103 CA_Lyso_104 1 0.000000e+00 6.112668e-05 ; 0.445505 -6.112668e-05 9.999938e-01 9.999967e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 805 - CB_Lyso_103 CB_Lyso_104 1 0.000000e+00 2.953128e-05 ; 0.419299 -2.953128e-05 9.990331e-01 9.299794e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 806 - CB_Lyso_103 CG_Lyso_104 1 0.000000e+00 3.328954e-05 ; 0.423505 -3.328954e-05 9.332827e-02 8.394744e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 807 - CB_Lyso_103 CD1_Lyso_104 1 0.000000e+00 6.950081e-05 ; 0.450297 -6.950081e-05 1.946053e-01 7.607651e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 808 - CB_Lyso_103 CD2_Lyso_104 1 0.000000e+00 6.950081e-05 ; 0.450297 -6.950081e-05 1.946053e-01 7.607651e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 809 - CB_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.236792e-04 ; 0.472452 -1.236792e-04 7.611642e-03 3.152619e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 810 - CB_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.236792e-04 ; 0.472452 -1.236792e-04 7.611642e-03 3.152619e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 811 - CB_Lyso_103 CZ_Lyso_104 1 0.000000e+00 1.180999e-05 ; 0.388467 -1.180999e-05 1.019250e-04 1.454891e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 812 - CB_Lyso_103 C_Lyso_104 1 0.000000e+00 4.735837e-05 ; 0.436130 -4.735837e-05 6.940002e-01 7.899010e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 813 - CB_Lyso_103 N_Lyso_105 1 0.000000e+00 1.147628e-04 ; 0.469516 -1.147628e-04 1.251491e-02 1.551444e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 799 815 - CB_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.213112e-03 ; 0.571468 -1.213112e-03 5.765790e-03 2.513318e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 816 - CB_Lyso_103 N_Lyso_106 1 0.000000e+00 9.181614e-06 ; 0.380402 -9.181614e-06 1.087982e-03 4.421930e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 799 824 - CB_Lyso_103 CA_Lyso_106 1 1.491876e-02 4.787311e-04 ; 0.563715 1.162289e-01 2.154180e-01 2.247639e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 825 - CB_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.461711e-04 ; 0.479077 -1.461711e-04 1.728559e-02 1.367190e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 826 - CB_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.778236e-04 ; 0.486967 -1.778236e-04 1.001965e-02 1.799528e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 827 - CB_Lyso_103 C_Lyso_106 1 7.005524e-03 1.028491e-04 ; 0.494835 1.192945e-01 1.572199e-02 1.545477e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 830 - CB_Lyso_103 N_Lyso_107 1 9.880556e-03 7.497804e-05 ; 0.443294 3.255132e-01 7.544994e-01 8.531725e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 799 832 - CB_Lyso_103 CA_Lyso_107 1 7.907320e-03 5.133489e-05 ; 0.431914 3.044991e-01 9.973953e-01 2.675258e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 833 - CB_Lyso_103 C_Lyso_107 1 5.203055e-03 1.992198e-05 ; 0.395530 3.397225e-01 9.946179e-01 2.506575e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 834 - CB_Lyso_103 O_Lyso_107 1 4.454167e-03 1.501173e-05 ; 0.387208 3.304017e-01 8.297407e-01 8.302725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 799 835 - CB_Lyso_103 N_Lyso_108 1 5.157801e-03 1.981446e-05 ; 0.395749 3.356503e-01 9.188959e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 799 836 - CB_Lyso_103 CA_Lyso_108 1 8.852955e-03 5.769059e-05 ; 0.432185 3.396343e-01 9.929139e-01 1.767500e-06 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 837 - CB_Lyso_103 CB_Lyso_108 1 1.281967e-02 1.273755e-04 ; 0.463662 3.225580e-01 7.123642e-01 2.501650e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 838 - CB_Lyso_103 CG_Lyso_108 1 8.499977e-03 5.795341e-05 ; 0.435455 3.116711e-01 5.764503e-01 7.006800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 799 839 - CB_Lyso_103 CD_Lyso_108 1 7.060908e-03 5.381756e-05 ; 0.443619 2.315992e-01 1.438134e-01 1.591985e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 840 - CB_Lyso_103 OE1_Lyso_108 1 2.037957e-03 6.335824e-06 ; 0.382033 1.638804e-01 3.255863e-02 1.275887e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 799 841 - CB_Lyso_103 OE2_Lyso_108 1 2.037957e-03 6.335824e-06 ; 0.382033 1.638804e-01 3.255863e-02 1.275887e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 799 842 - CB_Lyso_103 C_Lyso_108 1 9.292329e-03 1.233104e-04 ; 0.486571 1.750611e-01 4.046570e-02 2.156575e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 799 843 - CB_Lyso_103 O_Lyso_108 1 0.000000e+00 4.482433e-06 ; 0.358338 -4.482433e-06 7.967050e-04 2.501500e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 799 844 - CB_Lyso_103 N_Lyso_111 1 0.000000e+00 8.875102e-06 ; 0.379328 -8.875102e-06 4.324000e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 799 856 - CB_Lyso_103 CA_Lyso_111 1 3.358375e-02 1.007010e-03 ; 0.557379 2.800043e-01 3.114115e-01 2.326950e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 857 - CB_Lyso_103 CB_Lyso_111 1 1.267977e-02 1.182823e-04 ; 0.458812 3.398154e-01 9.964164e-01 2.518625e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 799 858 - CB_Lyso_103 CG1_Lyso_111 1 7.063197e-03 3.905169e-05 ; 0.420507 3.193764e-01 6.696270e-01 5.033325e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 799 859 - CB_Lyso_103 CG2_Lyso_111 1 4.903190e-03 1.773866e-05 ; 0.391808 3.388259e-01 9.774276e-01 2.465625e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 799 860 -CG1_Lyso_103 O_Lyso_103 1 0.000000e+00 2.526439e-06 ; 0.341619 -2.526439e-06 9.986632e-01 9.099491e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 800 803 -CG1_Lyso_103 N_Lyso_104 1 0.000000e+00 4.652778e-06 ; 0.359453 -4.652778e-06 9.928541e-01 9.864764e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 800 804 -CG1_Lyso_103 CA_Lyso_104 1 0.000000e+00 2.894968e-05 ; 0.418604 -2.894968e-05 8.606287e-01 7.749559e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 800 805 -CG1_Lyso_103 CB_Lyso_104 1 0.000000e+00 3.237243e-05 ; 0.422521 -3.237243e-05 2.192274e-01 1.717418e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 806 -CG1_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.857904e-05 ; 0.403415 -1.857904e-05 3.884393e-02 3.210039e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 807 -CG1_Lyso_103 CD1_Lyso_104 1 0.000000e+00 3.958269e-05 ; 0.429661 -3.958269e-05 1.097154e-01 3.261442e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 808 -CG1_Lyso_103 CD2_Lyso_104 1 0.000000e+00 3.958269e-05 ; 0.429661 -3.958269e-05 1.097154e-01 3.261442e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 809 -CG1_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.090986e-05 ; 0.420896 -3.090986e-05 2.059358e-02 1.947530e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 810 -CG1_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.090986e-05 ; 0.420896 -3.090986e-05 2.059358e-02 1.947530e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 811 -CG1_Lyso_103 CZ_Lyso_104 1 0.000000e+00 2.945509e-06 ; 0.346016 -2.945509e-06 1.709882e-03 1.353538e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 812 -CG1_Lyso_103 C_Lyso_104 1 0.000000e+00 6.829990e-06 ; 0.371138 -6.829990e-06 1.192825e-04 3.582445e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 813 -CG1_Lyso_103 CA_Lyso_106 1 0.000000e+00 2.465257e-05 ; 0.413037 -2.465257e-05 1.635425e-04 1.982529e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 800 825 -CG1_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.535256e-05 ; 0.397053 -1.535256e-05 1.585025e-04 1.144631e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 826 -CG1_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.200491e-05 ; 0.388997 -1.200491e-05 1.475200e-04 1.837282e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 827 -CG1_Lyso_103 C_Lyso_106 1 0.000000e+00 8.575275e-06 ; 0.378243 -8.575275e-06 7.630000e-06 1.663587e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 830 -CG1_Lyso_103 N_Lyso_107 1 5.959954e-03 3.290175e-05 ; 0.420400 2.699025e-01 2.558735e-01 5.550150e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 800 832 -CG1_Lyso_103 CA_Lyso_107 1 4.598590e-03 1.772614e-05 ; 0.395972 2.982464e-01 8.993726e-01 2.724222e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 833 -CG1_Lyso_103 C_Lyso_107 1 3.303060e-03 8.163143e-06 ; 0.367697 3.341300e-01 8.921288e-01 5.860000e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 834 -CG1_Lyso_103 O_Lyso_107 1 2.220897e-03 4.181620e-06 ; 0.351401 2.948848e-01 4.159118e-01 8.998100e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 800 835 -CG1_Lyso_103 N_Lyso_108 1 2.504849e-03 4.716905e-06 ; 0.351409 3.325417e-01 8.649963e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 800 836 -CG1_Lyso_103 CA_Lyso_108 1 3.375944e-03 8.485819e-06 ; 0.368737 3.357661e-01 9.209673e-01 8.389750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 800 837 -CG1_Lyso_103 CB_Lyso_108 1 4.683208e-03 1.675370e-05 ; 0.391076 3.272776e-01 7.808345e-01 8.903500e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 838 -CG1_Lyso_103 CG_Lyso_108 1 2.759369e-03 6.274650e-06 ; 0.362630 3.033682e-01 6.574720e-01 1.802712e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 800 839 -CG1_Lyso_103 CD_Lyso_108 1 1.735961e-03 3.107112e-06 ; 0.348447 2.424729e-01 2.552127e-01 2.286720e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 840 -CG1_Lyso_103 OE1_Lyso_108 1 8.585842e-04 8.522230e-07 ; 0.315836 2.162482e-01 1.077696e-01 1.607960e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 800 841 -CG1_Lyso_103 OE2_Lyso_108 1 8.585842e-04 8.522230e-07 ; 0.315836 2.162482e-01 1.077696e-01 1.607960e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 800 842 -CG1_Lyso_103 C_Lyso_108 1 5.422621e-03 3.403293e-05 ; 0.429485 2.160027e-01 8.970980e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 800 843 -CG1_Lyso_103 O_Lyso_108 1 2.253475e-03 8.752678e-06 ; 0.396474 1.450456e-01 2.257387e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 800 844 -CG1_Lyso_103 CA_Lyso_111 1 1.131860e-02 1.356634e-04 ; 0.478386 2.360818e-01 1.325587e-01 5.003450e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 800 857 -CG1_Lyso_103 CB_Lyso_111 1 2.896297e-03 7.419415e-06 ; 0.369903 2.826548e-01 3.278830e-01 4.984200e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 800 858 -CG1_Lyso_103 CG1_Lyso_111 1 2.073597e-03 4.355719e-06 ; 0.357868 2.467906e-01 1.632469e-01 6.873800e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 800 859 -CG1_Lyso_103 CG2_Lyso_111 1 1.680130e-03 2.444606e-06 ; 0.336623 2.886802e-01 3.686409e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 800 860 -CG2_Lyso_103 O_Lyso_103 1 0.000000e+00 1.048561e-05 ; 0.384636 -1.048561e-05 9.697383e-01 9.638594e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 801 803 -CG2_Lyso_103 N_Lyso_104 1 0.000000e+00 7.238028e-06 ; 0.372937 -7.238028e-06 9.928493e-01 9.625380e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 801 804 -CG2_Lyso_103 CA_Lyso_104 1 0.000000e+00 5.062656e-05 ; 0.438563 -5.062656e-05 2.879279e-01 6.191223e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 801 805 -CG2_Lyso_103 CB_Lyso_104 1 0.000000e+00 2.961966e-05 ; 0.419403 -2.961966e-05 1.080358e-01 1.263467e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 806 -CG2_Lyso_103 CG_Lyso_104 1 0.000000e+00 3.184707e-05 ; 0.421945 -3.184707e-05 1.371446e-02 3.168542e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 807 -CG2_Lyso_103 CD1_Lyso_104 1 0.000000e+00 3.803097e-05 ; 0.428231 -3.803097e-05 4.269311e-02 3.050310e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 808 -CG2_Lyso_103 CD2_Lyso_104 1 0.000000e+00 3.803097e-05 ; 0.428231 -3.803097e-05 4.269311e-02 3.050310e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 809 -CG2_Lyso_103 CE1_Lyso_104 1 0.000000e+00 5.705909e-05 ; 0.442956 -5.705909e-05 5.901462e-03 2.030704e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 810 -CG2_Lyso_103 CE2_Lyso_104 1 0.000000e+00 5.705909e-05 ; 0.442956 -5.705909e-05 5.901462e-03 2.030704e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 811 -CG2_Lyso_103 CZ_Lyso_104 1 0.000000e+00 4.059514e-06 ; 0.355391 -4.059514e-06 1.600150e-04 1.241437e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 812 -CG2_Lyso_103 CA_Lyso_106 1 0.000000e+00 9.087554e-06 ; 0.380076 -9.087554e-06 3.154505e-03 1.423180e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 801 825 -CG2_Lyso_103 CB_Lyso_106 1 0.000000e+00 7.778604e-06 ; 0.375182 -7.778604e-06 1.026292e-03 9.021787e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 826 -CG2_Lyso_103 CG_Lyso_106 1 0.000000e+00 9.554177e-06 ; 0.381665 -9.554177e-06 2.689850e-04 1.127297e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 827 -CG2_Lyso_103 C_Lyso_106 1 0.000000e+00 4.966871e-06 ; 0.361416 -4.966871e-06 9.603375e-04 1.287472e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 830 -CG2_Lyso_103 N_Lyso_107 1 3.501528e-03 1.497082e-05 ; 0.402870 2.047433e-01 7.206992e-02 1.145912e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 801 832 -CG2_Lyso_103 CA_Lyso_107 1 4.981465e-03 2.198240e-05 ; 0.404998 2.822144e-01 5.667720e-01 2.344777e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 833 -CG2_Lyso_103 C_Lyso_107 1 2.491638e-03 4.751434e-06 ; 0.352146 3.266520e-01 7.713931e-01 7.506200e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 834 -CG2_Lyso_103 O_Lyso_107 1 2.056439e-03 3.365915e-06 ; 0.343293 3.141005e-01 6.043357e-01 9.809125e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 801 835 -CG2_Lyso_103 N_Lyso_108 1 2.029816e-03 3.233184e-06 ; 0.341740 3.185833e-01 6.593802e-01 2.209125e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 801 836 -CG2_Lyso_103 CA_Lyso_108 1 2.883834e-03 6.193655e-06 ; 0.359194 3.356861e-01 9.195371e-01 7.496025e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 801 837 -CG2_Lyso_103 CB_Lyso_108 1 4.299014e-03 1.458972e-05 ; 0.387656 3.166873e-01 6.355124e-01 3.482100e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 838 -CG2_Lyso_103 CG_Lyso_108 1 3.715413e-03 1.111944e-05 ; 0.379617 3.103639e-01 5.619817e-01 8.493500e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 801 839 -CG2_Lyso_103 CD_Lyso_108 1 3.965170e-03 1.840582e-05 ; 0.408428 2.135543e-01 8.553883e-02 1.311957e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 840 -CG2_Lyso_103 OE1_Lyso_108 1 3.281470e-04 3.766723e-07 ; 0.323581 7.146826e-02 5.398132e-03 9.990950e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 801 841 -CG2_Lyso_103 OE2_Lyso_108 1 3.281470e-04 3.766723e-07 ; 0.323581 7.146826e-02 5.398132e-03 9.990950e-04 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 801 842 -CG2_Lyso_103 C_Lyso_108 1 7.488050e-03 5.335018e-05 ; 0.438660 2.627493e-01 2.226468e-01 2.645575e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 801 843 -CG2_Lyso_103 O_Lyso_108 1 2.893718e-03 1.285062e-05 ; 0.405426 1.629027e-01 3.194549e-02 2.497275e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 801 844 -CG2_Lyso_103 N_Lyso_111 1 0.000000e+00 2.747119e-06 ; 0.344012 -2.747119e-06 1.331385e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 801 856 -CG2_Lyso_103 CA_Lyso_111 1 1.753405e-02 2.408349e-04 ; 0.489372 3.191429e-01 6.665939e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 801 857 -CG2_Lyso_103 CB_Lyso_111 1 3.085723e-03 7.162712e-06 ; 0.363876 3.323353e-01 8.615328e-01 2.295150e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 801 858 -CG2_Lyso_103 CG1_Lyso_111 1 2.874232e-03 6.276732e-06 ; 0.360193 3.290410e-01 8.080734e-01 2.498450e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 801 859 -CG2_Lyso_103 CG2_Lyso_111 1 1.716498e-03 2.217611e-06 ; 0.330020 3.321553e-01 8.585220e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 801 860 - C_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.395898e-05 ; 0.393917 -1.395898e-05 8.866018e-01 9.443343e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 807 - C_Lyso_103 CD1_Lyso_104 1 0.000000e+00 1.775631e-05 ; 0.401895 -1.775631e-05 3.526377e-01 5.048062e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 808 - C_Lyso_103 CD2_Lyso_104 1 0.000000e+00 1.775631e-05 ; 0.401895 -1.775631e-05 3.526377e-01 5.048062e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 809 - C_Lyso_103 CE1_Lyso_104 1 0.000000e+00 2.354108e-06 ; 0.339614 -2.354108e-06 3.669600e-04 8.578348e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 810 - C_Lyso_103 CE2_Lyso_104 1 0.000000e+00 2.354108e-06 ; 0.339614 -2.354108e-06 3.669600e-04 8.578348e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 811 - C_Lyso_103 O_Lyso_104 1 0.000000e+00 4.773150e-06 ; 0.360219 -4.773150e-06 9.995849e-01 9.013852e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 802 814 - C_Lyso_103 N_Lyso_105 1 0.000000e+00 5.142189e-07 ; 0.299178 -5.142189e-07 1.000000e+00 9.454372e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 802 815 - C_Lyso_103 CA_Lyso_105 1 0.000000e+00 3.181035e-06 ; 0.348242 -3.181035e-06 1.000000e+00 7.705026e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 802 816 - C_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.147222e-05 ; 0.387529 -1.147222e-05 4.925262e-01 1.859182e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 817 - C_Lyso_103 C_Lyso_105 1 3.412981e-03 1.528132e-05 ; 0.405980 1.905666e-01 9.593166e-01 2.358427e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 822 - C_Lyso_103 O_Lyso_105 1 0.000000e+00 1.475238e-06 ; 0.326642 -1.475238e-06 3.300000e-07 2.212640e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 802 823 - C_Lyso_103 N_Lyso_106 1 2.663950e-03 5.219785e-06 ; 0.353743 3.398909e-01 9.978811e-01 1.311462e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 802 824 - C_Lyso_103 CA_Lyso_106 1 9.320810e-03 6.972071e-05 ; 0.442233 3.115197e-01 9.993079e-01 2.338345e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 802 825 - C_Lyso_103 CB_Lyso_106 1 7.165285e-03 6.632309e-05 ; 0.458218 1.935273e-01 1.131286e-01 2.625610e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 826 - C_Lyso_103 CG_Lyso_106 1 3.110495e-03 3.120081e-05 ; 0.464397 7.752345e-02 2.311545e-02 5.119353e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 827 - C_Lyso_103 C_Lyso_106 1 7.880171e-03 4.838326e-05 ; 0.427917 3.208605e-01 6.892333e-01 3.207500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 830 - C_Lyso_103 N_Lyso_107 1 2.105990e-03 3.261170e-06 ; 0.340136 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 802 832 - C_Lyso_103 CA_Lyso_107 1 3.907334e-03 1.122595e-05 ; 0.377043 3.399993e-01 9.999872e-01 2.501525e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 833 - C_Lyso_103 C_Lyso_107 1 5.884015e-03 2.608538e-05 ; 0.405310 3.318107e-01 8.527886e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 834 - C_Lyso_103 O_Lyso_107 1 2.673740e-03 8.010504e-06 ; 0.379685 2.231098e-01 1.030053e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 802 835 - C_Lyso_103 N_Lyso_108 1 2.968209e-03 1.388388e-05 ; 0.408949 1.586420e-01 2.940542e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 802 836 - C_Lyso_103 CA_Lyso_108 1 1.071126e-02 1.486083e-04 ; 0.490193 1.930093e-01 5.736678e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 802 837 - C_Lyso_103 CB_Lyso_108 1 0.000000e+00 1.006716e-05 ; 0.383332 -1.006716e-05 2.731250e-05 9.731750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 838 - C_Lyso_103 CG_Lyso_108 1 0.000000e+00 7.815490e-06 ; 0.375330 -7.815490e-06 2.864750e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 802 839 - C_Lyso_103 CD_Lyso_108 1 0.000000e+00 3.693298e-06 ; 0.352602 -3.693298e-06 8.299750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 802 840 - C_Lyso_103 OE1_Lyso_108 1 0.000000e+00 1.119729e-06 ; 0.319222 -1.119729e-06 1.574250e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 802 841 - C_Lyso_103 OE2_Lyso_108 1 0.000000e+00 1.119729e-06 ; 0.319222 -1.119729e-06 1.574250e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 802 842 - C_Lyso_103 CB_Lyso_111 1 4.319148e-03 5.929031e-05 ; 0.489325 7.865973e-02 6.208342e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 802 858 - C_Lyso_103 CG1_Lyso_111 1 3.213709e-03 2.339449e-05 ; 0.440235 1.103671e-01 1.150125e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 802 859 - C_Lyso_103 CG2_Lyso_111 1 8.520195e-03 6.300597e-05 ; 0.441390 2.880430e-01 3.641012e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 802 860 - O_Lyso_103 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 803 - O_Lyso_103 CB_Lyso_104 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999552e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 806 - O_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.374023e-06 ; 0.324713 -1.374023e-06 2.353730e-03 3.655848e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 807 - O_Lyso_103 CD1_Lyso_104 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.408190e-03 1.982579e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 808 - O_Lyso_103 CD2_Lyso_104 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.408190e-03 1.982579e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 809 - O_Lyso_103 C_Lyso_104 1 0.000000e+00 3.963596e-07 ; 0.292757 -3.963596e-07 1.000000e+00 9.780246e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 813 - O_Lyso_103 O_Lyso_104 1 0.000000e+00 2.403907e-06 ; 0.340207 -2.403907e-06 9.999988e-01 8.618534e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 803 814 - O_Lyso_103 N_Lyso_105 1 0.000000e+00 1.177888e-06 ; 0.320572 -1.177888e-06 9.997508e-01 6.184500e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 803 815 - O_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.531554e-06 ; 0.341677 -2.531554e-06 9.974492e-01 4.776548e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 803 816 - O_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.573444e-06 ; 0.328401 -1.573444e-06 4.907390e-03 1.900388e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 817 - O_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 820 - O_Lyso_103 C_Lyso_105 1 1.450544e-03 2.618320e-06 ; 0.348938 2.008996e-01 8.910482e-01 1.791842e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 822 - O_Lyso_103 O_Lyso_105 1 2.037626e-03 1.026782e-05 ; 0.414056 1.010906e-01 4.835769e-01 6.772563e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 803 823 - O_Lyso_103 N_Lyso_106 1 6.581538e-04 3.790047e-07 ; 0.288438 2.857263e-01 9.856649e-01 3.808592e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 803 824 - O_Lyso_103 CA_Lyso_106 1 2.814504e-03 7.518439e-06 ; 0.372495 2.634002e-01 9.966173e-01 5.944400e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 803 825 - O_Lyso_103 CB_Lyso_106 1 2.872201e-03 1.333188e-05 ; 0.408425 1.546958e-01 9.815281e-02 4.847227e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 826 - O_Lyso_103 CG_Lyso_106 1 0.000000e+00 7.086518e-06 ; 0.372280 -7.086518e-06 1.137074e-02 9.256337e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 827 - O_Lyso_103 C_Lyso_106 1 2.472082e-03 4.499367e-06 ; 0.349420 3.395582e-01 9.914454e-01 5.437025e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 830 - O_Lyso_103 O_Lyso_106 1 5.792910e-03 4.082521e-05 ; 0.437863 2.054969e-01 3.021234e-01 5.555957e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 803 831 - O_Lyso_103 N_Lyso_107 1 3.395950e-04 8.479771e-08 ; 0.250940 3.399997e-01 9.999939e-01 4.591375e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 803 832 - O_Lyso_103 CA_Lyso_107 1 7.474667e-04 4.108138e-07 ; 0.286204 3.399998e-01 9.999966e-01 5.778075e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 833 - O_Lyso_103 C_Lyso_107 1 1.920215e-03 2.722954e-06 ; 0.335183 3.385317e-01 9.718512e-01 2.165150e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 834 - O_Lyso_103 O_Lyso_107 1 3.165666e-03 7.398508e-06 ; 0.364289 3.386305e-01 9.737211e-01 4.997400e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 803 835 - O_Lyso_103 N_Lyso_108 1 1.989600e-03 4.341268e-06 ; 0.360143 2.279580e-01 1.131887e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 803 836 - O_Lyso_103 CA_Lyso_108 1 5.245213e-03 4.015273e-05 ; 0.443941 1.712976e-01 3.761008e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 803 837 - O_Lyso_103 CB_Lyso_108 1 0.000000e+00 3.846847e-06 ; 0.353801 -3.846847e-06 3.312500e-06 2.501725e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 838 - O_Lyso_103 CG_Lyso_108 1 0.000000e+00 2.849947e-06 ; 0.345067 -2.849947e-06 8.714500e-05 1.909850e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 803 839 - O_Lyso_103 CD_Lyso_108 1 0.000000e+00 1.088356e-06 ; 0.318467 -1.088356e-06 1.663475e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 803 840 - O_Lyso_103 OE1_Lyso_108 1 1.978990e-03 7.569988e-06 ; 0.395465 1.293398e-01 1.663297e-02 3.323325e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 803 841 - O_Lyso_103 OE2_Lyso_108 1 1.978990e-03 7.569988e-06 ; 0.395465 1.293398e-01 1.663297e-02 3.323325e-04 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 803 842 - O_Lyso_103 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 844 - O_Lyso_103 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 851 - O_Lyso_103 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 855 - O_Lyso_103 CB_Lyso_111 1 0.000000e+00 5.514551e-06 ; 0.364580 -5.514551e-06 1.540975e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 803 858 - O_Lyso_103 CG1_Lyso_111 1 0.000000e+00 1.905389e-06 ; 0.333681 -1.905389e-06 2.303425e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 803 859 - O_Lyso_103 CG2_Lyso_111 1 1.678312e-03 7.762316e-06 ; 0.408181 9.071817e-02 7.848912e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 803 860 - O_Lyso_103 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 862 - O_Lyso_103 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 867 - O_Lyso_103 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 871 - O_Lyso_103 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 882 - O_Lyso_103 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 889 - O_Lyso_103 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 894 - O_Lyso_103 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 897 - O_Lyso_103 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 903 - O_Lyso_103 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 911 - O_Lyso_103 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 922 - O_Lyso_103 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 930 - O_Lyso_103 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 938 - O_Lyso_103 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 944 - O_Lyso_103 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 947 - O_Lyso_103 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 953 - O_Lyso_103 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 956 - O_Lyso_103 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 965 - O_Lyso_103 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 976 - O_Lyso_103 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 990 - O_Lyso_103 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 995 - O_Lyso_103 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 996 - O_Lyso_103 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 998 - O_Lyso_103 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1004 - O_Lyso_103 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1005 - O_Lyso_103 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1007 - O_Lyso_103 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1012 - O_Lyso_103 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1017 - O_Lyso_103 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1024 - O_Lyso_103 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1029 - O_Lyso_103 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1032 - O_Lyso_103 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1040 - O_Lyso_103 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1045 - O_Lyso_103 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1054 - O_Lyso_103 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1060 - O_Lyso_103 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1071 - O_Lyso_103 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1085 - O_Lyso_103 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1097 - O_Lyso_103 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1102 - O_Lyso_103 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1105 - O_Lyso_103 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1111 - O_Lyso_103 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1114 - O_Lyso_103 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1121 - O_Lyso_103 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1128 - O_Lyso_103 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1133 - O_Lyso_103 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1136 - O_Lyso_103 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1147 - O_Lyso_103 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1152 - O_Lyso_103 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1161 - O_Lyso_103 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1172 - O_Lyso_103 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1179 - O_Lyso_103 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1187 - O_Lyso_103 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1194 - O_Lyso_103 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1201 - O_Lyso_103 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1206 - O_Lyso_103 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1217 - O_Lyso_103 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1224 - O_Lyso_103 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1228 - O_Lyso_103 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1235 - O_Lyso_103 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1249 - O_Lyso_103 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1254 - O_Lyso_103 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1255 - O_Lyso_103 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1257 - O_Lyso_103 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1262 - O_Lyso_103 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 803 1274 - O_Lyso_103 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1283 - O_Lyso_103 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 803 1284 - N_Lyso_104 CD1_Lyso_104 1 0.000000e+00 6.611506e-06 ; 0.370133 -6.611506e-06 8.878234e-01 8.370871e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 808 - N_Lyso_104 CD2_Lyso_104 1 0.000000e+00 6.611506e-06 ; 0.370133 -6.611506e-06 8.878234e-01 8.370871e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 809 - N_Lyso_104 CE1_Lyso_104 1 0.000000e+00 8.044588e-06 ; 0.376235 -8.044588e-06 9.778055e-02 2.552823e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 810 - N_Lyso_104 CE2_Lyso_104 1 0.000000e+00 8.044588e-06 ; 0.376235 -8.044588e-06 9.778055e-02 2.552823e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 811 - N_Lyso_104 CZ_Lyso_104 1 0.000000e+00 1.979755e-06 ; 0.334748 -1.979755e-06 5.640000e-06 2.283411e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 812 - N_Lyso_104 CA_Lyso_105 1 0.000000e+00 4.363153e-06 ; 0.357533 -4.363153e-06 1.000000e+00 9.999751e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 804 816 - N_Lyso_104 CB_Lyso_105 1 0.000000e+00 6.005689e-06 ; 0.367181 -6.005689e-06 3.919416e-01 2.160181e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 804 817 - N_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.240776e-06 ; 0.363036 -5.240776e-06 1.879500e-05 1.167450e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 804 818 - N_Lyso_104 C_Lyso_105 1 0.000000e+00 2.238407e-06 ; 0.338191 -2.238407e-06 1.581314e-01 4.736685e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 804 822 - N_Lyso_104 N_Lyso_106 1 3.225004e-03 1.198023e-05 ; 0.393540 2.170377e-01 2.073212e-01 3.046177e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 804 824 - N_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 5.753115e-03 1.479340e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 804 825 - N_Lyso_104 CA_Lyso_107 1 3.848704e-03 3.021153e-05 ; 0.445803 1.225734e-01 1.458236e-02 2.426650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 804 833 - N_Lyso_104 NH1_Lyso_145 1 0.000000e+00 1.868467e-06 ; 0.333138 -1.868467e-06 7.425000e-07 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 804 1144 - N_Lyso_104 NH2_Lyso_145 1 0.000000e+00 1.868467e-06 ; 0.333138 -1.868467e-06 7.425000e-07 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 804 1145 - CA_Lyso_104 CE1_Lyso_104 1 0.000000e+00 1.803828e-05 ; 0.402423 -1.803828e-05 9.999997e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 810 - CA_Lyso_104 CE2_Lyso_104 1 0.000000e+00 1.803828e-05 ; 0.402423 -1.803828e-05 9.999997e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 811 - CA_Lyso_104 CZ_Lyso_104 1 0.000000e+00 1.514932e-05 ; 0.396612 -1.514932e-05 9.999733e-01 9.994977e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 812 - CA_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.093426e-05 ; 0.438784 -5.093426e-05 9.999970e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 805 817 - CA_Lyso_104 CG_Lyso_105 1 0.000000e+00 4.678917e-04 ; 0.527852 -4.678917e-04 2.128846e-01 8.588250e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 805 818 - CA_Lyso_104 C_Lyso_105 1 0.000000e+00 1.202202e-05 ; 0.389043 -1.202202e-05 1.000000e+00 9.999964e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 822 - CA_Lyso_104 O_Lyso_105 1 0.000000e+00 5.111149e-05 ; 0.438911 -5.111149e-05 6.664212e-02 7.150438e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 805 823 - CA_Lyso_104 N_Lyso_106 1 0.000000e+00 7.351810e-06 ; 0.373422 -7.351810e-06 9.997640e-01 4.112613e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 805 824 - CA_Lyso_104 CA_Lyso_106 1 0.000000e+00 6.814554e-05 ; 0.449559 -6.814554e-05 9.968270e-01 3.896804e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 805 825 - CA_Lyso_104 CB_Lyso_106 1 0.000000e+00 3.575824e-05 ; 0.426038 -3.575824e-05 9.042500e-05 9.683157e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 805 826 - CA_Lyso_104 C_Lyso_106 1 0.000000e+00 8.083435e-06 ; 0.376386 -8.083435e-06 6.400050e-04 2.371571e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 830 - CA_Lyso_104 N_Lyso_107 1 8.340458e-03 8.685242e-05 ; 0.467303 2.002340e-01 5.158921e-01 1.050940e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 805 832 - CA_Lyso_104 CA_Lyso_107 1 1.507016e-02 3.148107e-04 ; 0.524794 1.803542e-01 5.652175e-01 1.694807e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 805 833 - CA_Lyso_104 CZ_Lyso_145 1 6.431829e-03 9.304283e-05 ; 0.493618 1.111543e-01 1.167865e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 805 1143 - CA_Lyso_104 NH1_Lyso_145 1 7.754997e-03 5.648543e-05 ; 0.440277 2.661747e-01 2.379820e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 805 1144 - CA_Lyso_104 NH2_Lyso_145 1 7.754997e-03 5.648543e-05 ; 0.440277 2.661747e-01 2.379820e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 805 1145 - CB_Lyso_104 CZ_Lyso_104 1 0.000000e+00 6.847353e-06 ; 0.371216 -6.847353e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 806 812 - CB_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.640632e-05 ; 0.415409 -2.640632e-05 9.999991e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 806 816 - CB_Lyso_104 CB_Lyso_105 1 0.000000e+00 1.567093e-05 ; 0.397733 -1.567093e-05 9.841068e-01 5.179305e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 806 817 - CB_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.255384e-05 ; 0.390449 -1.255384e-05 3.820997e-03 1.553608e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 806 818 - CB_Lyso_104 C_Lyso_105 1 0.000000e+00 1.131346e-04 ; 0.468957 -1.131346e-04 1.219966e-02 5.543466e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 806 822 - CB_Lyso_104 CZ_Lyso_145 1 7.323932e-03 6.748922e-05 ; 0.457877 1.986983e-01 6.407726e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 806 1143 - CB_Lyso_104 NH1_Lyso_145 1 3.388562e-03 9.911540e-06 ; 0.378170 2.896208e-01 3.754454e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 806 1144 - CB_Lyso_104 NH2_Lyso_145 1 3.388562e-03 9.911540e-06 ; 0.378170 2.896208e-01 3.754454e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 806 1145 - CG_Lyso_104 O_Lyso_104 1 0.000000e+00 3.551202e-06 ; 0.351451 -3.551202e-06 8.923285e-01 6.916156e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 807 814 - CG_Lyso_104 N_Lyso_105 1 0.000000e+00 1.549362e-05 ; 0.397356 -1.549362e-05 6.937982e-01 8.277526e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 807 815 - CG_Lyso_104 CA_Lyso_105 1 0.000000e+00 5.266125e-05 ; 0.440005 -5.266125e-05 1.774190e-01 4.599225e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 807 816 - CG_Lyso_104 CB_Lyso_105 1 0.000000e+00 6.582793e-06 ; 0.369999 -6.582793e-06 9.346250e-05 4.341981e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 807 817 - CG_Lyso_104 NH1_Lyso_145 1 1.491418e-03 7.035998e-06 ; 0.409532 7.903384e-02 6.253670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 807 1144 - CG_Lyso_104 NH2_Lyso_145 1 1.491418e-03 7.035998e-06 ; 0.409532 7.903384e-02 6.253670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 807 1145 -CD1_Lyso_104 C_Lyso_104 1 0.000000e+00 3.400948e-06 ; 0.350187 -3.400948e-06 9.031703e-01 8.922358e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 808 813 -CD1_Lyso_104 O_Lyso_104 1 0.000000e+00 1.896984e-06 ; 0.333558 -1.896984e-06 2.949680e-01 2.706757e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 808 814 -CD1_Lyso_104 N_Lyso_105 1 0.000000e+00 8.541076e-06 ; 0.378117 -8.541076e-06 8.296047e-02 3.649018e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 808 815 -CD1_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.726690e-05 ; 0.416520 -2.726690e-05 8.186913e-02 2.823172e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 808 816 -CD1_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.315722e-05 ; 0.440349 -5.315722e-05 1.335722e-02 5.050870e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 808 817 -CD1_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.067623e-05 ; 0.385213 -1.067623e-05 1.083500e-05 3.224482e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 808 818 -CD1_Lyso_104 NH1_Lyso_145 1 1.320257e-03 2.809768e-06 ; 0.358648 1.550910e-01 2.744349e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 808 1144 -CD1_Lyso_104 NH2_Lyso_145 1 1.320257e-03 2.809768e-06 ; 0.358648 1.550910e-01 2.744349e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 808 1145 -CD2_Lyso_104 C_Lyso_104 1 0.000000e+00 3.400948e-06 ; 0.350187 -3.400948e-06 9.031703e-01 8.922358e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 809 813 -CD2_Lyso_104 O_Lyso_104 1 0.000000e+00 1.896984e-06 ; 0.333558 -1.896984e-06 2.949680e-01 2.706757e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 809 814 -CD2_Lyso_104 N_Lyso_105 1 0.000000e+00 8.541076e-06 ; 0.378117 -8.541076e-06 8.296047e-02 3.649018e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 809 815 -CD2_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.726690e-05 ; 0.416520 -2.726690e-05 8.186913e-02 2.823172e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 809 816 -CD2_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.315722e-05 ; 0.440349 -5.315722e-05 1.335722e-02 5.050870e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 809 817 -CD2_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.067623e-05 ; 0.385213 -1.067623e-05 1.083500e-05 3.224482e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 809 818 -CD2_Lyso_104 NH1_Lyso_145 1 1.320257e-03 2.809768e-06 ; 0.358648 1.550910e-01 2.744349e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 809 1144 -CD2_Lyso_104 NH2_Lyso_145 1 1.320257e-03 2.809768e-06 ; 0.358648 1.550910e-01 2.744349e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 809 1145 -CE1_Lyso_104 C_Lyso_104 1 0.000000e+00 6.157183e-06 ; 0.367944 -6.157183e-06 8.256554e-02 2.190349e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 810 813 -CE1_Lyso_104 O_Lyso_104 1 0.000000e+00 1.908296e-06 ; 0.333724 -1.908296e-06 5.987508e-02 7.119547e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 810 814 -CE1_Lyso_104 N_Lyso_105 1 0.000000e+00 1.265618e-06 ; 0.322497 -1.265618e-06 1.331947e-03 9.431856e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 810 815 -CE1_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.040228e-04 ; 0.465687 -1.040228e-04 1.498011e-02 1.145435e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 810 816 -CE1_Lyso_104 CB_Lyso_105 1 0.000000e+00 8.273991e-06 ; 0.377117 -8.273991e-06 1.709250e-05 2.025708e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 810 817 -CE1_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.085009e-06 ; 0.347353 -3.085009e-06 3.901200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 810 1143 -CE1_Lyso_104 NH1_Lyso_145 1 7.281070e-04 1.791862e-06 ; 0.367439 7.396493e-02 5.666670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 810 1144 -CE1_Lyso_104 NH2_Lyso_145 1 7.281070e-04 1.791862e-06 ; 0.367439 7.396493e-02 5.666670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 810 1145 -CE2_Lyso_104 C_Lyso_104 1 0.000000e+00 6.157183e-06 ; 0.367944 -6.157183e-06 8.256554e-02 2.190349e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 811 813 -CE2_Lyso_104 O_Lyso_104 1 0.000000e+00 1.908296e-06 ; 0.333724 -1.908296e-06 5.987508e-02 7.119547e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 811 814 -CE2_Lyso_104 N_Lyso_105 1 0.000000e+00 1.265618e-06 ; 0.322497 -1.265618e-06 1.331947e-03 9.431856e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 811 815 -CE2_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.040228e-04 ; 0.465687 -1.040228e-04 1.498011e-02 1.145435e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 811 816 -CE2_Lyso_104 CB_Lyso_105 1 0.000000e+00 8.273991e-06 ; 0.377117 -8.273991e-06 1.709250e-05 2.025708e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 811 817 -CE2_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.085009e-06 ; 0.347353 -3.085009e-06 3.901200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 811 1143 -CE2_Lyso_104 NH1_Lyso_145 1 7.281070e-04 1.791862e-06 ; 0.367439 7.396493e-02 5.666670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 811 1144 -CE2_Lyso_104 NH2_Lyso_145 1 7.281070e-04 1.791862e-06 ; 0.367439 7.396493e-02 5.666670e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 811 1145 - CZ_Lyso_104 C_Lyso_104 1 0.000000e+00 1.399044e-06 ; 0.325202 -1.399044e-06 9.801700e-04 2.431230e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 812 813 - CZ_Lyso_104 O_Lyso_104 1 0.000000e+00 4.488843e-07 ; 0.295809 -4.488843e-07 8.086950e-04 1.600412e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 812 814 - CZ_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.640535e-05 ; 0.399254 -1.640535e-05 1.852500e-05 4.333839e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 812 816 - CZ_Lyso_104 NH1_Lyso_145 1 0.000000e+00 2.474427e-06 ; 0.341028 -2.474427e-06 1.945500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 812 1144 - CZ_Lyso_104 NH2_Lyso_145 1 0.000000e+00 2.474427e-06 ; 0.341028 -2.474427e-06 1.945500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 812 1145 - C_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.068205e-04 ; 0.466718 -1.068205e-04 9.999616e-01 9.997704e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 813 818 - C_Lyso_104 CD_Lyso_105 1 0.000000e+00 4.630265e-06 ; 0.359308 -4.630265e-06 3.762500e-06 1.058279e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 813 819 - C_Lyso_104 O_Lyso_105 1 0.000000e+00 4.992475e-06 ; 0.361571 -4.992475e-06 9.962843e-01 9.039956e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 813 823 - C_Lyso_104 N_Lyso_106 1 0.000000e+00 1.750932e-06 ; 0.331339 -1.750932e-06 9.999990e-01 9.318737e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 813 824 - C_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.192423e-05 ; 0.388779 -1.192423e-05 9.994598e-01 7.240650e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 813 825 - C_Lyso_104 CB_Lyso_106 1 0.000000e+00 7.105210e-06 ; 0.372361 -7.105210e-06 1.871950e-04 1.651429e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 813 826 - C_Lyso_104 C_Lyso_106 1 0.000000e+00 1.591649e-05 ; 0.398248 -1.591649e-05 9.663827e-03 2.939027e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 813 830 - C_Lyso_104 N_Lyso_107 1 2.718970e-03 1.200962e-05 ; 0.405061 1.538933e-01 2.369468e-01 1.188554e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 813 832 - C_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.604774e-05 ; 0.398521 -1.604774e-05 3.187428e-02 9.188253e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 813 833 - C_Lyso_104 CZ_Lyso_145 1 3.081880e-03 1.865402e-05 ; 0.426900 1.272914e-01 1.598348e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 813 1143 - C_Lyso_104 NH1_Lyso_145 1 2.672487e-03 7.137631e-06 ; 0.372483 2.501595e-01 1.742991e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 813 1144 - C_Lyso_104 NH2_Lyso_145 1 2.672487e-03 7.137631e-06 ; 0.372483 2.501595e-01 1.742991e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 813 1145 - O_Lyso_104 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 814 - O_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999482e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 814 817 - O_Lyso_104 CG_Lyso_105 1 0.000000e+00 3.807018e-05 ; 0.428268 -3.807018e-05 5.421603e-02 6.317123e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 814 818 - O_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.352152e-06 ; 0.377413 -8.352152e-06 1.400000e-07 7.106492e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 814 820 - O_Lyso_104 C_Lyso_105 1 0.000000e+00 7.672138e-07 ; 0.309321 -7.672138e-07 1.000000e+00 9.765388e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 814 822 - O_Lyso_104 O_Lyso_105 1 0.000000e+00 3.299703e-06 ; 0.349306 -3.299703e-06 9.998997e-01 8.638960e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 814 823 - O_Lyso_104 N_Lyso_106 1 0.000000e+00 3.558264e-06 ; 0.351509 -3.558264e-06 8.968047e-01 5.842142e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 814 824 - O_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.395232e-05 ; 0.393901 -1.395232e-05 5.724732e-01 4.279484e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 814 825 - O_Lyso_104 C_Lyso_106 1 0.000000e+00 2.985317e-07 ; 0.285923 -2.985317e-07 4.222762e-03 2.134016e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 814 830 - O_Lyso_104 O_Lyso_106 1 0.000000e+00 7.266347e-06 ; 0.373058 -7.266347e-06 8.375500e-05 6.501888e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 814 831 - O_Lyso_104 N_Lyso_107 1 0.000000e+00 3.888974e-06 ; 0.354122 -3.888974e-06 4.828172e-02 1.241212e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 814 832 - O_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.883609e-05 ; 0.403877 -1.883609e-05 8.069427e-03 1.134724e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 814 833 - O_Lyso_104 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 835 - O_Lyso_104 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 841 - O_Lyso_104 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 842 - O_Lyso_104 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 844 - O_Lyso_104 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 851 - O_Lyso_104 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 855 - O_Lyso_104 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 862 - O_Lyso_104 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 867 - O_Lyso_104 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 871 - O_Lyso_104 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 882 - O_Lyso_104 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 889 - O_Lyso_104 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 894 - O_Lyso_104 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 897 - O_Lyso_104 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 903 - O_Lyso_104 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 911 - O_Lyso_104 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 922 - O_Lyso_104 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 930 - O_Lyso_104 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 938 - O_Lyso_104 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 944 - O_Lyso_104 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 947 - O_Lyso_104 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 953 - O_Lyso_104 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 956 - O_Lyso_104 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 965 - O_Lyso_104 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 976 - O_Lyso_104 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 990 - O_Lyso_104 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 995 - O_Lyso_104 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 996 - O_Lyso_104 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 998 - O_Lyso_104 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1004 - O_Lyso_104 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1005 - O_Lyso_104 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1007 - O_Lyso_104 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1012 - O_Lyso_104 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1017 - O_Lyso_104 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1024 - O_Lyso_104 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1029 - O_Lyso_104 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1032 - O_Lyso_104 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1040 - O_Lyso_104 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1045 - O_Lyso_104 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1054 - O_Lyso_104 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1060 - O_Lyso_104 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1071 - O_Lyso_104 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1085 - O_Lyso_104 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1097 - O_Lyso_104 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1102 - O_Lyso_104 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1105 - O_Lyso_104 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1111 - O_Lyso_104 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1114 - O_Lyso_104 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1121 - O_Lyso_104 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1128 - O_Lyso_104 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1133 - O_Lyso_104 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1136 - O_Lyso_104 CZ_Lyso_145 1 0.000000e+00 8.828602e-07 ; 0.312962 -8.828602e-07 8.600750e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 814 1143 - O_Lyso_104 NH1_Lyso_145 1 1.460688e-04 6.525234e-08 ; 0.276486 8.174460e-02 6.592155e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 814 1144 - O_Lyso_104 NH2_Lyso_145 1 1.460688e-04 6.525234e-08 ; 0.276486 8.174460e-02 6.592155e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 814 1145 - O_Lyso_104 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1147 - O_Lyso_104 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1152 - O_Lyso_104 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1161 - O_Lyso_104 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1172 - O_Lyso_104 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1179 - O_Lyso_104 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1187 - O_Lyso_104 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1194 - O_Lyso_104 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1201 - O_Lyso_104 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1206 - O_Lyso_104 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1217 - O_Lyso_104 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1224 - O_Lyso_104 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1228 - O_Lyso_104 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1235 - O_Lyso_104 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1249 - O_Lyso_104 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1254 - O_Lyso_104 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1255 - O_Lyso_104 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1257 - O_Lyso_104 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1262 - O_Lyso_104 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 814 1274 - O_Lyso_104 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1283 - O_Lyso_104 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 814 1284 - N_Lyso_105 CD_Lyso_105 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.018392e-02 6.687821e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 815 819 - N_Lyso_105 CA_Lyso_106 1 0.000000e+00 5.789361e-06 ; 0.366060 -5.789361e-06 1.000000e+00 9.999814e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 815 825 - N_Lyso_105 CB_Lyso_106 1 0.000000e+00 9.575174e-06 ; 0.381735 -9.575174e-06 1.509942e-01 2.043842e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 815 826 - N_Lyso_105 CG_Lyso_106 1 0.000000e+00 1.958107e-05 ; 0.405185 -1.958107e-05 4.588452e-02 1.135711e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 815 827 - N_Lyso_105 SD_Lyso_106 1 0.000000e+00 1.582098e-06 ; 0.328551 -1.582098e-06 1.633000e-05 6.786625e-03 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 815 828 - N_Lyso_105 CE_Lyso_106 1 0.000000e+00 1.881313e-06 ; 0.333328 -1.881313e-06 2.260625e-04 5.951212e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 815 829 - N_Lyso_105 C_Lyso_106 1 0.000000e+00 9.760042e-07 ; 0.315588 -9.760042e-07 1.047237e-03 5.133115e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 815 830 - N_Lyso_105 N_Lyso_107 1 0.000000e+00 1.341009e-06 ; 0.324055 -1.341009e-06 2.908649e-02 1.137321e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 815 832 - N_Lyso_105 CA_Lyso_107 1 0.000000e+00 5.099737e-06 ; 0.362212 -5.099737e-06 1.112075e-04 1.439197e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 815 833 - N_Lyso_105 NE1_Lyso_138 1 0.000000e+00 1.970021e-06 ; 0.334610 -1.970021e-06 1.185250e-05 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 815 1078 - N_Lyso_105 CZ_Lyso_145 1 4.220036e-03 1.808570e-05 ; 0.403029 2.461711e-01 1.612919e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 815 1143 - N_Lyso_105 NH1_Lyso_145 1 1.968722e-03 3.326990e-06 ; 0.345126 2.912442e-01 3.874859e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 815 1144 - N_Lyso_105 NH2_Lyso_145 1 1.968722e-03 3.326990e-06 ; 0.345126 2.912442e-01 3.874859e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 815 1145 - CA_Lyso_105 OE1_Lyso_105 1 0.000000e+00 2.944283e-05 ; 0.419194 -2.944283e-05 1.000000e+00 9.929116e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 816 820 - CA_Lyso_105 NE2_Lyso_105 1 0.000000e+00 9.351679e-05 ; 0.461573 -9.351679e-05 1.000000e+00 9.999849e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 816 821 - CA_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.546340e-05 ; 0.414152 -2.546340e-05 9.999975e-01 9.999903e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 816 826 - CA_Lyso_105 CG_Lyso_106 1 0.000000e+00 1.636389e-05 ; 0.399169 -1.636389e-05 9.944893e-01 8.630259e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 816 827 - CA_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.335523e-05 ; 0.411180 -2.335523e-05 2.007430e-01 9.263643e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 816 828 - CA_Lyso_105 CE_Lyso_106 1 4.181977e-03 4.444128e-05 ; 0.468886 9.838226e-02 5.176218e-01 7.641387e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 816 829 - CA_Lyso_105 C_Lyso_106 1 0.000000e+00 2.862853e-05 ; 0.418215 -2.862853e-05 9.999863e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 830 - CA_Lyso_105 O_Lyso_106 1 0.000000e+00 8.699049e-06 ; 0.378695 -8.699049e-06 1.900000e-06 6.364146e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 816 831 - CA_Lyso_105 N_Lyso_107 1 0.000000e+00 1.725265e-05 ; 0.400933 -1.725265e-05 9.973019e-01 4.838751e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 816 832 - CA_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.206858e-04 ; 0.471489 -1.206858e-04 1.504421e-01 2.547896e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 816 833 - CA_Lyso_105 CD1_Lyso_138 1 3.848553e-03 4.210383e-05 ; 0.471162 8.794542e-02 7.436927e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 1076 - CA_Lyso_105 NE1_Lyso_138 1 3.334596e-03 2.676033e-05 ; 0.447447 1.038808e-01 1.013836e-02 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 816 1078 - CA_Lyso_105 CE2_Lyso_138 1 0.000000e+00 1.625285e-05 ; 0.398943 -1.625285e-05 2.657675e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 1079 - CA_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 1.736525e-05 ; 0.401150 -1.736525e-05 1.512800e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 1081 - CA_Lyso_105 CD_Lyso_141 1 0.000000e+00 1.826295e-05 ; 0.402838 -1.826295e-05 9.600500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 1110 - CA_Lyso_105 OE1_Lyso_141 1 0.000000e+00 5.549797e-06 ; 0.364773 -5.549797e-06 1.456900e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 816 1111 - CA_Lyso_105 CG_Lyso_145 1 0.000000e+00 6.219674e-05 ; 0.446150 -6.219674e-05 2.435000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 816 1140 - CA_Lyso_105 CD_Lyso_145 1 1.830465e-02 4.126137e-04 ; 0.531492 2.030109e-01 6.968257e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 816 1141 - CA_Lyso_105 NE_Lyso_145 1 1.026630e-02 1.029853e-04 ; 0.464401 2.558541e-01 1.947091e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 816 1142 - CA_Lyso_105 CZ_Lyso_145 1 7.305158e-03 3.927553e-05 ; 0.418551 3.396856e-01 9.939053e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 816 1143 - CA_Lyso_105 NH1_Lyso_145 1 4.411157e-03 1.439134e-05 ; 0.385116 3.380210e-01 9.622493e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 816 1144 - CA_Lyso_105 NH2_Lyso_145 1 4.411157e-03 1.439134e-05 ; 0.385116 3.380210e-01 9.622493e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 816 1145 - CB_Lyso_105 CA_Lyso_106 1 0.000000e+00 1.873266e-05 ; 0.403692 -1.873266e-05 9.999849e-01 9.999867e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 817 825 - CB_Lyso_105 CB_Lyso_106 1 0.000000e+00 3.925728e-06 ; 0.354400 -3.925728e-06 9.999992e-01 5.410406e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 826 - CB_Lyso_105 CG_Lyso_106 1 1.219949e-03 4.057757e-06 ; 0.386359 9.169325e-02 9.755521e-01 1.640208e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 827 - CB_Lyso_105 SD_Lyso_106 1 2.165828e-03 7.236463e-06 ; 0.386649 1.620547e-01 3.255510e-01 1.393361e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 817 828 - CB_Lyso_105 CE_Lyso_106 1 2.578322e-03 8.715695e-06 ; 0.387401 1.906831e-01 6.665642e-01 1.635004e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 817 829 - CB_Lyso_105 C_Lyso_106 1 0.000000e+00 6.140113e-06 ; 0.367859 -6.140113e-06 1.778902e-03 5.630983e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 830 - CB_Lyso_105 CB_Lyso_138 1 0.000000e+00 2.374789e-05 ; 0.411752 -2.374789e-05 3.831750e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 1074 - CB_Lyso_105 CG_Lyso_138 1 0.000000e+00 6.568828e-06 ; 0.369934 -6.568828e-06 1.052502e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1075 - CB_Lyso_105 CD1_Lyso_138 1 7.688761e-03 5.171096e-05 ; 0.434465 2.858052e-01 3.485971e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1076 - CB_Lyso_105 CD2_Lyso_138 1 0.000000e+00 1.099818e-05 ; 0.386168 -1.099818e-05 1.033500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1077 - CB_Lyso_105 NE1_Lyso_138 1 5.800989e-03 2.587781e-05 ; 0.405730 3.250997e-01 7.484568e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 817 1078 - CB_Lyso_105 CE2_Lyso_138 1 3.261340e-03 2.363591e-05 ; 0.439909 1.125019e-01 1.198874e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1079 - CB_Lyso_105 CH2_Lyso_138 1 0.000000e+00 1.121783e-05 ; 0.386805 -1.121783e-05 8.217500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1083 - CB_Lyso_105 CG_Lyso_141 1 0.000000e+00 2.099002e-05 ; 0.407538 -2.099002e-05 1.248250e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 1109 - CB_Lyso_105 CD_Lyso_141 1 0.000000e+00 6.501243e-06 ; 0.369615 -6.501243e-06 1.129432e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1110 - CB_Lyso_105 OE1_Lyso_141 1 0.000000e+00 2.183154e-06 ; 0.337487 -2.183154e-06 7.764100e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 817 1111 - CB_Lyso_105 CB_Lyso_142 1 0.000000e+00 7.568875e-05 ; 0.453509 -7.568875e-05 1.475000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 817 1117 - CB_Lyso_105 CG_Lyso_145 1 1.111198e-02 1.579430e-04 ; 0.492173 1.954440e-01 6.014802e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 1140 - CB_Lyso_105 CD_Lyso_145 1 1.300148e-02 1.269038e-04 ; 0.462289 3.330049e-01 8.728230e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 817 1141 - CB_Lyso_105 NE_Lyso_145 1 4.847556e-03 1.738102e-05 ; 0.391224 3.379951e-01 9.617649e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 817 1142 - CB_Lyso_105 CZ_Lyso_145 1 2.325320e-03 3.975974e-06 ; 0.345801 3.399867e-01 9.997413e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 817 1143 - CB_Lyso_105 NH1_Lyso_145 1 1.914499e-03 2.696845e-06 ; 0.334811 3.397774e-01 9.956804e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 817 1144 - CB_Lyso_105 NH2_Lyso_145 1 1.914499e-03 2.696845e-06 ; 0.334811 3.397774e-01 9.956804e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 817 1145 - CG_Lyso_105 O_Lyso_105 1 0.000000e+00 2.381105e-06 ; 0.339937 -2.381105e-06 9.999840e-01 9.694913e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 818 823 - CG_Lyso_105 N_Lyso_106 1 0.000000e+00 1.212953e-05 ; 0.389332 -1.212953e-05 9.999864e-01 9.949060e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 818 824 - CG_Lyso_105 CA_Lyso_106 1 0.000000e+00 3.028135e-05 ; 0.420176 -3.028135e-05 9.993237e-01 8.288805e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 818 825 - CG_Lyso_105 CB_Lyso_106 1 2.465284e-03 1.731401e-05 ; 0.437611 8.775586e-02 9.495433e-01 1.723513e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 826 - CG_Lyso_105 CG_Lyso_106 1 1.540250e-03 5.047478e-06 ; 0.385402 1.175028e-01 7.863183e-01 8.003584e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 827 - CG_Lyso_105 SD_Lyso_106 1 1.355553e-03 3.088864e-06 ; 0.362755 1.487217e-01 3.135369e-01 1.739124e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 818 828 - CG_Lyso_105 CE_Lyso_106 1 3.077642e-03 1.292953e-05 ; 0.401693 1.831443e-01 6.406611e-01 1.819579e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 818 829 - CG_Lyso_105 C_Lyso_106 1 0.000000e+00 1.569770e-05 ; 0.397789 -1.569770e-05 9.000000e-08 2.677127e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 830 - CG_Lyso_105 CA_Lyso_138 1 0.000000e+00 4.582289e-05 ; 0.434934 -4.582289e-05 7.316500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 818 1073 - CG_Lyso_105 CB_Lyso_138 1 0.000000e+00 2.213056e-05 ; 0.409339 -2.213056e-05 7.659250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 1074 - CG_Lyso_105 CD1_Lyso_138 1 6.903556e-03 3.527972e-05 ; 0.415026 3.377230e-01 9.566895e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 1076 - CG_Lyso_105 NE1_Lyso_138 1 5.351723e-03 2.109728e-05 ; 0.397456 3.393915e-01 9.882368e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 818 1078 - CG_Lyso_105 CE2_Lyso_138 1 5.849225e-03 5.675157e-05 ; 0.461828 1.507158e-01 2.520524e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 1079 - CG_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 7.205665e-06 ; 0.372797 -7.205665e-06 5.414175e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 1081 - CG_Lyso_105 CA_Lyso_141 1 0.000000e+00 6.181691e-05 ; 0.445922 -6.181691e-05 2.635000e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 818 1107 - CG_Lyso_105 CG_Lyso_141 1 2.178272e-03 1.607730e-05 ; 0.441249 7.378212e-02 5.646562e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 1109 - CG_Lyso_105 CD_Lyso_141 1 8.631772e-04 2.069578e-06 ; 0.365845 9.000322e-02 7.740547e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 1110 - CG_Lyso_105 OE1_Lyso_141 1 3.922728e-04 5.381918e-07 ; 0.333343 7.147912e-02 5.399272e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 818 1111 - CG_Lyso_105 NE2_Lyso_141 1 5.611135e-04 6.939298e-07 ; 0.327625 1.134295e-01 1.220694e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 818 1112 - CG_Lyso_105 CB_Lyso_142 1 2.637865e-02 5.897206e-04 ; 0.530761 2.949843e-01 4.167173e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 818 1117 - CG_Lyso_105 OG1_Lyso_142 1 4.615755e-03 3.292039e-05 ; 0.438736 1.617933e-01 3.126370e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 818 1118 - CG_Lyso_105 CG2_Lyso_142 1 1.310844e-02 1.708551e-04 ; 0.485117 2.514282e-01 1.786525e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 818 1119 - CG_Lyso_105 CG_Lyso_145 1 1.269050e-02 1.500317e-04 ; 0.477292 2.683580e-01 2.483031e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 1140 - CG_Lyso_105 CD_Lyso_145 1 8.116428e-03 4.865600e-05 ; 0.426215 3.384803e-01 9.708821e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 818 1141 - CG_Lyso_105 NE_Lyso_145 1 4.371991e-03 1.415955e-05 ; 0.384646 3.374809e-01 9.521955e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 818 1142 - CG_Lyso_105 CZ_Lyso_145 1 2.348383e-03 4.055111e-06 ; 0.346369 3.399972e-01 9.999448e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 818 1143 - CG_Lyso_105 NH1_Lyso_145 1 1.825805e-03 2.452931e-06 ; 0.332179 3.397533e-01 9.952148e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 818 1144 - CG_Lyso_105 NH2_Lyso_145 1 1.825805e-03 2.452931e-06 ; 0.332179 3.397533e-01 9.952148e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 818 1145 - CD_Lyso_105 C_Lyso_105 1 0.000000e+00 5.202902e-06 ; 0.362817 -5.202902e-06 9.972607e-01 7.127156e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 822 - CD_Lyso_105 O_Lyso_105 1 0.000000e+00 5.116316e-06 ; 0.362310 -5.116316e-06 5.186535e-02 1.101940e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 819 823 - CD_Lyso_105 N_Lyso_106 1 0.000000e+00 1.293343e-05 ; 0.391420 -1.293343e-05 1.992242e-02 9.372999e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 819 824 - CD_Lyso_105 CA_Lyso_106 1 0.000000e+00 2.043107e-05 ; 0.406622 -2.043107e-05 6.789208e-02 6.113348e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 825 - CD_Lyso_105 CB_Lyso_106 1 4.315761e-03 4.152745e-05 ; 0.461190 1.121294e-01 5.064979e-02 5.723247e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 826 - CD_Lyso_105 CG_Lyso_106 1 3.398275e-03 1.718716e-05 ; 0.414309 1.679783e-01 4.146393e-01 1.581577e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 827 - CD_Lyso_105 SD_Lyso_106 1 1.796879e-03 3.866026e-06 ; 0.359300 2.087917e-01 1.597424e-01 2.755307e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 819 828 - CD_Lyso_105 CE_Lyso_106 1 2.802449e-03 9.000611e-06 ; 0.384110 2.181441e-01 4.982165e-01 7.164512e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 819 829 - CD_Lyso_105 CA_Lyso_138 1 0.000000e+00 1.618527e-05 ; 0.398804 -1.618527e-05 2.750225e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 1073 - CD_Lyso_105 CB_Lyso_138 1 0.000000e+00 8.463990e-06 ; 0.377831 -8.463990e-06 1.455825e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1074 - CD_Lyso_105 CG_Lyso_138 1 6.401310e-03 4.218295e-05 ; 0.432990 2.428515e-01 1.512095e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1075 - CD_Lyso_105 CD1_Lyso_138 1 1.809544e-03 2.407822e-06 ; 0.331647 3.399804e-01 9.996184e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1076 - CD_Lyso_105 CD2_Lyso_138 1 0.000000e+00 3.735290e-06 ; 0.352934 -3.735290e-06 7.458750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1077 - CD_Lyso_105 NE1_Lyso_138 1 9.789013e-04 7.046058e-07 ; 0.299365 3.399943e-01 9.998890e-01 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 819 1078 - CD_Lyso_105 CE2_Lyso_138 1 6.331157e-03 3.028189e-05 ; 0.410472 3.309202e-01 8.381478e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1079 - CD_Lyso_105 CZ2_Lyso_138 1 4.252196e-03 2.498614e-05 ; 0.424797 1.809120e-01 4.534178e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1081 - CD_Lyso_105 O_Lyso_138 1 0.000000e+00 1.241258e-06 ; 0.321975 -1.241258e-06 4.899000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 819 1085 - CD_Lyso_105 CA_Lyso_141 1 0.000000e+00 1.405000e-05 ; 0.394130 -1.405000e-05 8.111675e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 1107 - CD_Lyso_105 CB_Lyso_141 1 1.598622e-03 8.328120e-06 ; 0.416358 7.671577e-02 5.978040e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1108 - CD_Lyso_105 CG_Lyso_141 1 1.069157e-03 3.431703e-06 ; 0.384071 8.327469e-02 6.791240e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1109 - CD_Lyso_105 CD_Lyso_141 1 6.175683e-04 1.111627e-06 ; 0.348775 8.577307e-02 7.129317e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1110 - CD_Lyso_105 NE2_Lyso_141 1 4.142662e-04 4.264742e-07 ; 0.317762 1.006019e-01 9.512127e-03 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 819 1112 - CD_Lyso_105 C_Lyso_141 1 0.000000e+00 4.501791e-06 ; 0.358467 -4.501791e-06 1.061000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1113 - CD_Lyso_105 N_Lyso_142 1 0.000000e+00 1.927803e-06 ; 0.334007 -1.927803e-06 2.136625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 819 1115 - CD_Lyso_105 CB_Lyso_142 1 8.333603e-03 5.121970e-05 ; 0.427990 3.389757e-01 9.802788e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 1117 - CD_Lyso_105 OG1_Lyso_142 1 2.123315e-03 3.329136e-06 ; 0.340842 3.385612e-01 9.724094e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 819 1118 - CD_Lyso_105 CG2_Lyso_142 1 6.859301e-03 3.543451e-05 ; 0.415774 3.319505e-01 8.551098e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 819 1119 - CD_Lyso_105 CA_Lyso_145 1 0.000000e+00 1.673293e-05 ; 0.399912 -1.673293e-05 2.083950e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 1138 - CD_Lyso_105 CB_Lyso_145 1 9.226818e-03 7.662378e-05 ; 0.450006 2.777668e-01 2.981532e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1139 - CD_Lyso_105 CG_Lyso_145 1 4.516728e-03 1.512595e-05 ; 0.386797 3.371825e-01 9.466870e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1140 - CD_Lyso_105 CD_Lyso_145 1 2.130664e-03 3.338459e-06 ; 0.340804 3.399568e-01 9.991611e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 819 1141 - CD_Lyso_105 NE_Lyso_145 1 1.814016e-03 2.422540e-06 ; 0.331847 3.395873e-01 9.920071e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 819 1142 - CD_Lyso_105 CZ_Lyso_145 1 1.694749e-03 2.112022e-06 ; 0.328044 3.399793e-01 9.995971e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 819 1143 - CD_Lyso_105 NH1_Lyso_145 1 1.443570e-03 1.558615e-06 ; 0.320295 3.342540e-01 8.942830e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 819 1144 - CD_Lyso_105 NH2_Lyso_145 1 1.443570e-03 1.558615e-06 ; 0.320295 3.342540e-01 8.942830e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 819 1145 - CD_Lyso_105 CA_Lyso_146 1 0.000000e+00 2.137483e-05 ; 0.408155 -2.137483e-05 1.984750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 819 1149 - CD_Lyso_105 CB_Lyso_146 1 0.000000e+00 8.160309e-06 ; 0.376683 -8.160309e-06 1.102250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 819 1150 -OE1_Lyso_105 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 820 -OE1_Lyso_105 C_Lyso_105 1 0.000000e+00 9.613001e-07 ; 0.315189 -9.613001e-07 9.262500e-05 3.969174e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 822 -OE1_Lyso_105 O_Lyso_105 1 0.000000e+00 3.910123e-06 ; 0.354282 -3.910123e-06 1.254595e-03 1.172334e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 820 823 -OE1_Lyso_105 N_Lyso_106 1 0.000000e+00 8.754853e-07 ; 0.312743 -8.754853e-07 9.975000e-07 1.388526e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 824 -OE1_Lyso_105 CA_Lyso_106 1 0.000000e+00 4.702595e-06 ; 0.359773 -4.702595e-06 3.515250e-05 9.409882e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 825 -OE1_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.802797e-06 ; 0.344587 -2.802797e-06 1.247400e-04 1.649265e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 820 826 -OE1_Lyso_105 CG_Lyso_106 1 2.276652e-03 9.155147e-06 ; 0.398775 1.415363e-01 7.053577e-02 4.499165e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 820 827 -OE1_Lyso_105 SD_Lyso_106 1 1.060678e-03 1.902827e-06 ; 0.348580 1.478112e-01 2.382108e-02 6.674200e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 820 828 -OE1_Lyso_105 CE_Lyso_106 1 1.528304e-03 2.418630e-06 ; 0.341371 2.414292e-01 3.597365e-01 3.289345e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 820 829 -OE1_Lyso_105 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 831 -OE1_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 835 -OE1_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 841 -OE1_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 842 -OE1_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 844 -OE1_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 851 -OE1_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 855 -OE1_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 862 -OE1_Lyso_105 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 867 -OE1_Lyso_105 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 871 -OE1_Lyso_105 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 882 -OE1_Lyso_105 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 889 -OE1_Lyso_105 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 894 -OE1_Lyso_105 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 897 -OE1_Lyso_105 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 903 -OE1_Lyso_105 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 911 -OE1_Lyso_105 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 922 -OE1_Lyso_105 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 930 -OE1_Lyso_105 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 938 -OE1_Lyso_105 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 944 -OE1_Lyso_105 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 947 -OE1_Lyso_105 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 953 -OE1_Lyso_105 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 956 -OE1_Lyso_105 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 965 -OE1_Lyso_105 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 976 -OE1_Lyso_105 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 990 -OE1_Lyso_105 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 995 -OE1_Lyso_105 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 996 -OE1_Lyso_105 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 998 -OE1_Lyso_105 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1004 -OE1_Lyso_105 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1005 -OE1_Lyso_105 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1007 -OE1_Lyso_105 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1012 -OE1_Lyso_105 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1017 -OE1_Lyso_105 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1024 -OE1_Lyso_105 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1029 -OE1_Lyso_105 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1032 -OE1_Lyso_105 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1040 -OE1_Lyso_105 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1045 -OE1_Lyso_105 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1054 -OE1_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1060 -OE1_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1071 -OE1_Lyso_105 CA_Lyso_138 1 0.000000e+00 7.640862e-06 ; 0.374624 -7.640862e-06 5.222500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1073 -OE1_Lyso_105 CG_Lyso_138 1 2.227838e-03 8.472694e-06 ; 0.395084 1.464488e-01 2.319828e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1075 -OE1_Lyso_105 CD1_Lyso_138 1 1.157276e-03 9.849621e-07 ; 0.307844 3.399338e-01 9.987135e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1076 -OE1_Lyso_105 CD2_Lyso_138 1 0.000000e+00 9.083514e-07 ; 0.313705 -9.083514e-07 7.014975e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1077 -OE1_Lyso_105 NE1_Lyso_138 1 3.050331e-04 6.841564e-08 ; 0.246491 3.399998e-01 9.999965e-01 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 820 1078 -OE1_Lyso_105 CE2_Lyso_138 1 2.122964e-03 3.317170e-06 ; 0.340647 3.396702e-01 9.936065e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1079 -OE1_Lyso_105 CZ2_Lyso_138 1 2.689883e-03 5.741432e-06 ; 0.358824 3.150551e-01 6.156588e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1081 -OE1_Lyso_105 CH2_Lyso_138 1 0.000000e+00 1.094020e-06 ; 0.318605 -1.094020e-06 1.589825e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1083 -OE1_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1085 -OE1_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1097 -OE1_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1102 -OE1_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1105 -OE1_Lyso_105 CA_Lyso_141 1 0.000000e+00 5.251707e-06 ; 0.363099 -5.251707e-06 2.341525e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1107 -OE1_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1111 -OE1_Lyso_105 C_Lyso_141 1 0.000000e+00 1.692109e-06 ; 0.330397 -1.692109e-06 1.332500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1113 -OE1_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1114 -OE1_Lyso_105 N_Lyso_142 1 0.000000e+00 6.860580e-07 ; 0.306453 -6.860580e-07 7.862250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 1115 -OE1_Lyso_105 CA_Lyso_142 1 0.000000e+00 4.849122e-06 ; 0.360694 -4.849122e-06 4.444325e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1116 -OE1_Lyso_105 CB_Lyso_142 1 8.116313e-03 5.213593e-05 ; 0.431151 3.158788e-01 6.255983e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1117 -OE1_Lyso_105 OG1_Lyso_142 1 1.675960e-03 2.185943e-06 ; 0.330544 3.212394e-01 6.943300e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 820 1118 -OE1_Lyso_105 CG2_Lyso_142 1 2.363923e-03 9.769281e-06 ; 0.400594 1.430027e-01 2.169469e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 820 1119 -OE1_Lyso_105 O_Lyso_142 1 0.000000e+00 3.744055e-06 ; 0.353003 -3.744055e-06 2.609500e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 820 1121 -OE1_Lyso_105 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1128 -OE1_Lyso_105 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1133 -OE1_Lyso_105 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1136 -OE1_Lyso_105 CB_Lyso_145 1 4.799208e-03 1.967889e-05 ; 0.400072 2.926028e-01 3.978595e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 820 1139 -OE1_Lyso_105 CG_Lyso_145 1 1.290355e-03 1.228638e-06 ; 0.313655 3.387933e-01 9.768078e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 820 1140 -OE1_Lyso_105 CD_Lyso_145 1 8.947845e-04 5.887834e-07 ; 0.294921 3.399550e-01 9.991244e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 820 1141 -OE1_Lyso_105 NE_Lyso_145 1 6.953134e-04 3.557973e-07 ; 0.282816 3.397024e-01 9.942300e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 1142 -OE1_Lyso_105 CZ_Lyso_145 1 1.048615e-03 8.093811e-07 ; 0.302870 3.396403e-01 9.930300e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1143 -OE1_Lyso_105 NH1_Lyso_145 1 1.472971e-03 1.690649e-06 ; 0.323576 3.208298e-01 6.888230e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 1144 -OE1_Lyso_105 NH2_Lyso_145 1 1.472971e-03 1.690649e-06 ; 0.323576 3.208298e-01 6.888230e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 1145 -OE1_Lyso_105 C_Lyso_145 1 0.000000e+00 1.127098e-06 ; 0.319397 -1.127098e-06 1.220375e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 820 1146 -OE1_Lyso_105 O_Lyso_145 1 0.000000e+00 3.256249e-06 ; 0.348920 -3.256249e-06 7.646050e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 820 1147 -OE1_Lyso_105 N_Lyso_146 1 0.000000e+00 7.628639e-07 ; 0.309175 -7.628639e-07 2.729250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 820 1148 -OE1_Lyso_105 CA_Lyso_146 1 0.000000e+00 4.181333e-06 ; 0.356268 -4.181333e-06 1.286612e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1149 -OE1_Lyso_105 CB_Lyso_146 1 0.000000e+00 2.292950e-06 ; 0.338870 -2.292950e-06 4.192500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 820 1150 -OE1_Lyso_105 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1152 -OE1_Lyso_105 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1161 -OE1_Lyso_105 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1172 -OE1_Lyso_105 CB_Lyso_149 1 0.000000e+00 9.078159e-06 ; 0.380043 -9.078159e-06 5.300000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 820 1175 -OE1_Lyso_105 CG2_Lyso_149 1 0.000000e+00 2.156333e-06 ; 0.337140 -2.156333e-06 7.643500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 820 1177 -OE1_Lyso_105 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1179 -OE1_Lyso_105 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1187 -OE1_Lyso_105 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1194 -OE1_Lyso_105 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1201 -OE1_Lyso_105 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1206 -OE1_Lyso_105 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1217 -OE1_Lyso_105 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1224 -OE1_Lyso_105 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1228 -OE1_Lyso_105 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1235 -OE1_Lyso_105 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1249 -OE1_Lyso_105 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1254 -OE1_Lyso_105 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1255 -OE1_Lyso_105 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1257 -OE1_Lyso_105 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1262 -OE1_Lyso_105 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 820 1274 -OE1_Lyso_105 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1283 -OE1_Lyso_105 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 820 1284 -NE2_Lyso_105 C_Lyso_105 1 0.000000e+00 4.663625e-05 ; 0.435572 -4.663625e-05 5.884707e-03 2.042787e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 822 -NE2_Lyso_105 O_Lyso_105 1 0.000000e+00 1.340052e-06 ; 0.324036 -1.340052e-06 8.445000e-05 3.055252e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 821 823 -NE2_Lyso_105 CA_Lyso_106 1 0.000000e+00 9.226821e-06 ; 0.380558 -9.226821e-06 5.675425e-04 2.728255e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 825 -NE2_Lyso_105 CB_Lyso_106 1 0.000000e+00 1.780268e-06 ; 0.331798 -1.780268e-06 2.391250e-03 5.737040e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 826 -NE2_Lyso_105 CG_Lyso_106 1 3.567952e-03 2.382474e-05 ; 0.433945 1.335825e-01 1.647320e-01 1.226508e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 827 -NE2_Lyso_105 SD_Lyso_106 1 1.287312e-03 2.831813e-06 ; 0.360631 1.462995e-01 1.028402e-01 5.979435e-03 0.005246 0.001345 2.659333e-06 0.497469 True md_ensemble 821 828 -NE2_Lyso_105 CE_Lyso_106 1 2.379178e-03 8.712029e-06 ; 0.392599 1.624332e-01 1.966725e-01 8.355875e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 821 829 -NE2_Lyso_105 CA_Lyso_138 1 1.018267e-02 1.358156e-04 ; 0.486984 1.908595e-01 5.501807e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1073 -NE2_Lyso_105 CB_Lyso_138 1 6.653533e-03 6.765746e-05 ; 0.465454 1.635796e-01 3.236871e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1074 -NE2_Lyso_105 CG_Lyso_138 1 6.333764e-03 3.399859e-05 ; 0.418440 2.949870e-01 4.167387e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1075 -NE2_Lyso_105 CD1_Lyso_138 1 1.134410e-03 9.478656e-07 ; 0.306899 3.394167e-01 9.887218e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1076 -NE2_Lyso_105 NE1_Lyso_138 1 9.823505e-04 7.103141e-07 ; 0.299592 3.396429e-01 9.930792e-01 0.000000e+00 0.005246 0.001345 1.977551e-06 0.485339 True md_ensemble 821 1078 -NE2_Lyso_105 CE2_Lyso_138 1 6.126032e-03 3.104430e-05 ; 0.414445 3.022154e-01 4.796321e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1079 -NE2_Lyso_105 C_Lyso_138 1 0.000000e+00 3.150621e-06 ; 0.347963 -3.150621e-06 3.289125e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1084 -NE2_Lyso_105 O_Lyso_138 1 0.000000e+00 8.492890e-07 ; 0.311952 -8.492890e-07 1.121322e-03 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 821 1085 -NE2_Lyso_105 CA_Lyso_141 1 3.603393e-03 3.483674e-05 ; 0.461552 9.318067e-02 8.233895e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1107 -NE2_Lyso_105 CB_Lyso_141 1 2.075469e-03 6.776550e-06 ; 0.385167 1.589146e-01 2.956175e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1108 -NE2_Lyso_105 CG_Lyso_141 1 1.607679e-03 3.631375e-06 ; 0.362225 1.779376e-01 4.279364e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1109 -NE2_Lyso_105 CD_Lyso_141 1 8.210019e-04 1.187942e-06 ; 0.336312 1.418512e-01 2.121433e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1110 -NE2_Lyso_105 OE1_Lyso_141 1 2.523256e-04 1.336804e-07 ; 0.284458 1.190680e-01 1.362147e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 821 1111 -NE2_Lyso_105 NE2_Lyso_141 1 3.946034e-04 2.758011e-07 ; 0.297901 1.411451e-01 2.092501e-02 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 821 1112 -NE2_Lyso_105 N_Lyso_142 1 1.285781e-03 3.757985e-06 ; 0.378121 1.099813e-01 1.141530e-02 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 821 1115 -NE2_Lyso_105 CA_Lyso_142 1 1.246028e-02 1.149958e-04 ; 0.457993 3.375309e-01 9.531210e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1116 -NE2_Lyso_105 CB_Lyso_142 1 1.732947e-03 2.208752e-06 ; 0.329276 3.399096e-01 9.982435e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1117 -NE2_Lyso_105 OG1_Lyso_142 1 3.562035e-04 9.338070e-08 ; 0.252984 3.396873e-01 9.939382e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 821 1118 -NE2_Lyso_105 CG2_Lyso_142 1 1.101424e-03 8.929038e-07 ; 0.305357 3.396602e-01 9.934149e-01 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 821 1119 -NE2_Lyso_105 O_Lyso_142 1 0.000000e+00 1.376564e-06 ; 0.324763 -1.376564e-06 1.652250e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 821 1121 -NE2_Lyso_105 CA_Lyso_145 1 4.298447e-03 6.231611e-05 ; 0.493797 7.412466e-02 5.684298e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1138 -NE2_Lyso_105 CB_Lyso_145 1 8.023695e-03 5.278467e-05 ; 0.432868 3.049165e-01 5.054980e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1139 -NE2_Lyso_105 CG_Lyso_145 1 4.141369e-03 1.298941e-05 ; 0.382596 3.300945e-01 8.247985e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1140 -NE2_Lyso_105 CD_Lyso_145 1 2.313338e-03 3.943517e-06 ; 0.345627 3.392613e-01 9.857385e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 821 1141 -NE2_Lyso_105 NE_Lyso_145 1 3.036571e-03 7.210641e-06 ; 0.365257 3.196928e-01 6.737601e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 821 1142 -NE2_Lyso_105 CZ_Lyso_145 1 3.436517e-03 8.940806e-06 ; 0.370860 3.302176e-01 8.267750e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 821 1143 -NE2_Lyso_105 NH1_Lyso_145 1 1.431452e-03 1.721770e-06 ; 0.326112 2.975216e-01 4.377935e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 821 1144 -NE2_Lyso_105 NH2_Lyso_145 1 1.431452e-03 1.721770e-06 ; 0.326112 2.975216e-01 4.377935e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 821 1145 -NE2_Lyso_105 CA_Lyso_146 1 0.000000e+00 1.678470e-05 ; 0.400015 -1.678470e-05 2.022000e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 821 1149 -NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.962657e-06 ; 0.371733 -6.962657e-06 5.860500e-05 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 821 1150 - C_Lyso_105 CG_Lyso_106 1 0.000000e+00 3.936928e-06 ; 0.354484 -3.936928e-06 9.999912e-01 9.996138e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 822 827 - C_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.069160e-06 ; 0.335982 -2.069160e-06 1.960998e-01 1.762849e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 822 828 - C_Lyso_105 CE_Lyso_106 1 1.197602e-03 4.778751e-06 ; 0.398260 7.503278e-02 3.241732e-01 7.535701e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 822 829 - C_Lyso_105 O_Lyso_106 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.723313e-01 8.864709e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 822 831 - C_Lyso_105 N_Lyso_107 1 0.000000e+00 5.095298e-06 ; 0.362185 -5.095298e-06 1.000000e+00 9.348873e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 822 832 - C_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.520359e-05 ; 0.396730 -1.520359e-05 5.859940e-01 5.207513e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 822 833 - C_Lyso_105 NE1_Lyso_138 1 0.000000e+00 2.069592e-06 ; 0.335988 -2.069592e-06 9.918600e-04 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 822 1078 - C_Lyso_105 CE2_Lyso_138 1 0.000000e+00 3.892251e-06 ; 0.354147 -3.892251e-06 5.003000e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 822 1079 - C_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 4.882268e-06 ; 0.360899 -4.882268e-06 4.030000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 822 1081 - C_Lyso_105 OE1_Lyso_141 1 0.000000e+00 1.279977e-06 ; 0.322800 -1.279977e-06 3.594750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 822 1111 - C_Lyso_105 NE2_Lyso_141 1 0.000000e+00 3.174546e-06 ; 0.348182 -3.174546e-06 3.094800e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 822 1112 - O_Lyso_105 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 823 - O_Lyso_105 CB_Lyso_106 1 0.000000e+00 8.903780e-06 ; 0.379430 -8.903780e-06 1.000000e+00 9.999398e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 823 826 - O_Lyso_105 CG_Lyso_106 1 0.000000e+00 4.431149e-06 ; 0.357995 -4.431149e-06 6.834357e-01 6.512054e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 823 827 - O_Lyso_105 SD_Lyso_106 1 0.000000e+00 6.190087e-06 ; 0.368108 -6.190087e-06 1.218472e-01 8.386830e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 823 828 - O_Lyso_105 CE_Lyso_106 1 0.000000e+00 1.019459e-06 ; 0.316736 -1.019459e-06 2.302781e-02 4.351646e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 823 829 - O_Lyso_105 C_Lyso_106 1 0.000000e+00 4.572947e-06 ; 0.358935 -4.572947e-06 9.999401e-01 9.826105e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 823 830 - O_Lyso_105 O_Lyso_106 1 0.000000e+00 5.913881e-05 ; 0.444279 -5.913881e-05 9.239929e-01 8.628555e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 823 831 - O_Lyso_105 N_Lyso_107 1 0.000000e+00 8.476547e-06 ; 0.377878 -8.476547e-06 4.404171e-01 5.847827e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 823 832 - O_Lyso_105 CA_Lyso_107 1 0.000000e+00 2.692906e-05 ; 0.416088 -2.692906e-05 1.029776e-02 2.893988e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 823 833 - O_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 835 - O_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 841 - O_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 842 - O_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 844 - O_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 851 - O_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 855 - O_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 862 - O_Lyso_105 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 867 - O_Lyso_105 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 871 - O_Lyso_105 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 882 - O_Lyso_105 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 889 - O_Lyso_105 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 894 - O_Lyso_105 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 897 - O_Lyso_105 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 903 - O_Lyso_105 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 911 - O_Lyso_105 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 922 - O_Lyso_105 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 930 - O_Lyso_105 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 938 - O_Lyso_105 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 944 - O_Lyso_105 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 947 - O_Lyso_105 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 953 - O_Lyso_105 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 956 - O_Lyso_105 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 965 - O_Lyso_105 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 976 - O_Lyso_105 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 990 - O_Lyso_105 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 995 - O_Lyso_105 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 996 - O_Lyso_105 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 998 - O_Lyso_105 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1004 - O_Lyso_105 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1005 - O_Lyso_105 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1007 - O_Lyso_105 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1012 - O_Lyso_105 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1017 - O_Lyso_105 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1024 - O_Lyso_105 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1029 - O_Lyso_105 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1032 - O_Lyso_105 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1040 - O_Lyso_105 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1045 - O_Lyso_105 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1054 - O_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1060 - O_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1071 - O_Lyso_105 CD1_Lyso_138 1 0.000000e+00 1.104641e-06 ; 0.318861 -1.104641e-06 1.460400e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 823 1076 - O_Lyso_105 NE1_Lyso_138 1 0.000000e+00 9.431936e-07 ; 0.314690 -9.431936e-07 4.995750e-05 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 823 1078 - O_Lyso_105 CE2_Lyso_138 1 0.000000e+00 1.238744e-06 ; 0.321920 -1.238744e-06 4.998500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 823 1079 - O_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1085 - O_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1097 - O_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1102 - O_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1105 - O_Lyso_105 CD_Lyso_141 1 0.000000e+00 1.148814e-06 ; 0.319905 -1.148814e-06 1.025875e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 823 1110 - O_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1111 - O_Lyso_105 NE2_Lyso_141 1 0.000000e+00 8.659769e-07 ; 0.312458 -8.659769e-07 9.812050e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 823 1112 - O_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1114 - O_Lyso_105 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1121 - O_Lyso_105 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1128 - O_Lyso_105 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1133 - O_Lyso_105 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1136 - O_Lyso_105 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1147 - O_Lyso_105 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1152 - O_Lyso_105 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1161 - O_Lyso_105 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1172 - O_Lyso_105 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1179 - O_Lyso_105 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1187 - O_Lyso_105 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1194 - O_Lyso_105 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1201 - O_Lyso_105 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1206 - O_Lyso_105 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1217 - O_Lyso_105 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1224 - O_Lyso_105 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1228 - O_Lyso_105 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1235 - O_Lyso_105 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1249 - O_Lyso_105 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1254 - O_Lyso_105 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1255 - O_Lyso_105 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1257 - O_Lyso_105 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1262 - O_Lyso_105 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 823 1274 - O_Lyso_105 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1283 - O_Lyso_105 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 823 1284 - N_Lyso_106 SD_Lyso_106 1 0.000000e+00 8.102780e-06 ; 0.376461 -8.102780e-06 6.995200e-01 5.334453e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 824 828 - N_Lyso_106 CE_Lyso_106 1 0.000000e+00 2.651676e-06 ; 0.342999 -2.651676e-06 5.987997e-01 2.149405e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 824 829 - N_Lyso_106 CA_Lyso_107 1 0.000000e+00 2.576408e-06 ; 0.342177 -2.576408e-06 1.000000e+00 9.648458e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 824 833 - N_Lyso_106 C_Lyso_107 1 0.000000e+00 8.928007e-06 ; 0.379516 -8.928007e-06 1.064081e-02 3.535840e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 824 834 - N_Lyso_106 O_Lyso_107 1 0.000000e+00 2.408605e-07 ; 0.280854 -2.408605e-07 2.425435e-03 3.927532e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 824 835 - N_Lyso_106 CA_Lyso_110 1 0.000000e+00 4.129734e-06 ; 0.355899 -4.129734e-06 5.947775e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 824 853 - N_Lyso_106 CB_Lyso_111 1 0.000000e+00 1.379878e-05 ; 0.393538 -1.379878e-05 5.882500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 824 858 - N_Lyso_106 CG1_Lyso_111 1 0.000000e+00 3.024819e-06 ; 0.346783 -3.024819e-06 6.817200e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 824 859 - N_Lyso_106 CG2_Lyso_111 1 4.338344e-03 2.799760e-05 ; 0.431485 1.680612e-01 3.531609e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 824 860 - N_Lyso_106 NE1_Lyso_138 1 0.000000e+00 1.190917e-06 ; 0.320866 -1.190917e-06 1.052010e-03 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 824 1078 - CA_Lyso_106 CE_Lyso_106 1 0.000000e+00 9.089845e-06 ; 0.380084 -9.089845e-06 9.999934e-01 9.999921e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 825 829 - CA_Lyso_106 C_Lyso_107 1 0.000000e+00 1.151659e-05 ; 0.387653 -1.151659e-05 9.999989e-01 9.999936e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 834 - CA_Lyso_106 O_Lyso_107 1 0.000000e+00 2.927660e-06 ; 0.345841 -2.927660e-06 9.999010e-01 6.871791e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 825 835 - CA_Lyso_106 N_Lyso_108 1 0.000000e+00 9.252089e-06 ; 0.380645 -9.252089e-06 1.436725e-03 3.356283e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 825 836 - CA_Lyso_106 CA_Lyso_108 1 0.000000e+00 1.303197e-03 ; 0.574889 -1.303197e-03 6.001130e-03 3.355851e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 837 - CA_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.826395e-05 ; 0.417769 -2.826395e-05 1.789015e-03 1.791927e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 846 - CA_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.292828e-05 ; 0.423121 -3.292828e-05 2.157340e-03 2.321289e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 847 - CA_Lyso_106 OG1_Lyso_109 1 0.000000e+00 8.276262e-06 ; 0.377126 -8.276262e-06 2.435150e-04 1.075102e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 825 848 - CA_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.826553e-05 ; 0.417771 -2.826553e-05 2.215675e-04 2.000657e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 825 849 - CA_Lyso_106 C_Lyso_109 1 0.000000e+00 1.528163e-05 ; 0.396900 -1.528163e-05 4.346725e-04 1.225490e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 850 - CA_Lyso_106 N_Lyso_110 1 9.374979e-03 8.375788e-05 ; 0.455522 2.623342e-01 2.208569e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 825 852 - CA_Lyso_106 CA_Lyso_110 1 8.911743e-03 5.877173e-05 ; 0.433046 3.378289e-01 9.586618e-01 1.326155e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 825 853 - CA_Lyso_106 C_Lyso_110 1 1.091962e-02 9.823537e-05 ; 0.456047 3.034499e-01 4.912855e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 854 - CA_Lyso_106 O_Lyso_110 1 4.182785e-03 3.038026e-05 ; 0.440069 1.439725e-01 2.210770e-02 2.464600e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 825 855 - CA_Lyso_106 N_Lyso_111 1 9.825880e-03 8.666942e-05 ; 0.454551 2.784948e-01 3.024035e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 825 856 - CA_Lyso_106 CA_Lyso_111 1 3.099271e-02 8.295303e-04 ; 0.546926 2.894854e-01 3.744582e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 857 - CA_Lyso_106 CB_Lyso_111 1 3.113251e-02 8.474859e-04 ; 0.548470 2.859143e-01 3.493375e-01 1.214515e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 858 - CA_Lyso_106 CG1_Lyso_111 1 7.174768e-03 8.098696e-05 ; 0.473625 1.589061e-01 2.955684e-02 5.774500e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 825 859 - CA_Lyso_106 CG2_Lyso_111 1 1.174024e-02 1.157108e-04 ; 0.463037 2.977968e-01 7.030547e-01 2.148267e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 825 860 - CA_Lyso_106 CZ_Lyso_114 1 0.000000e+00 1.502675e-05 ; 0.396344 -1.502675e-05 4.945775e-04 2.498950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 880 - CA_Lyso_106 NH1_Lyso_137 1 0.000000e+00 1.130411e-05 ; 0.387052 -1.130411e-05 5.190000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 825 1068 - CA_Lyso_106 NH2_Lyso_137 1 0.000000e+00 1.130411e-05 ; 0.387052 -1.130411e-05 5.190000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 825 1069 - CA_Lyso_106 CA_Lyso_138 1 0.000000e+00 8.499233e-05 ; 0.457912 -8.499233e-05 1.894000e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 825 1073 - CA_Lyso_106 CD1_Lyso_138 1 3.832195e-03 2.973482e-05 ; 0.444942 1.234724e-01 1.483951e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 1076 - CA_Lyso_106 CD2_Lyso_138 1 0.000000e+00 2.409054e-05 ; 0.412244 -2.409054e-05 5.015000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 1077 - CA_Lyso_106 CE2_Lyso_138 1 0.000000e+00 1.638855e-05 ; 0.399219 -1.638855e-05 2.481125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 1079 - CA_Lyso_106 CD_Lyso_141 1 0.000000e+00 1.981433e-05 ; 0.405585 -1.981433e-05 4.375250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 825 1110 - CA_Lyso_106 OE1_Lyso_141 1 0.000000e+00 5.148876e-06 ; 0.362501 -5.148876e-06 2.757950e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 825 1111 - CA_Lyso_106 NE2_Lyso_141 1 0.000000e+00 1.569038e-05 ; 0.397774 -1.569038e-05 3.520750e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 825 1112 - CB_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.814316e-05 ; 0.402618 -1.814316e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 826 833 - CB_Lyso_106 C_Lyso_107 1 0.000000e+00 5.078434e-06 ; 0.362085 -5.078434e-06 8.074861e-01 4.792222e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 834 - CB_Lyso_106 O_Lyso_107 1 0.000000e+00 1.259678e-06 ; 0.322370 -1.259678e-06 8.452869e-01 2.911431e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 826 835 - CB_Lyso_106 N_Lyso_108 1 0.000000e+00 7.667726e-06 ; 0.374733 -7.667726e-06 1.265000e-06 1.561274e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 826 836 - CB_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.674229e-05 ; 0.415847 -2.674229e-05 2.491940e-03 1.602154e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 826 837 - CB_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.078261e-05 ; 0.407201 -2.078261e-05 9.671500e-04 2.351697e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 826 846 - CB_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.383479e-05 ; 0.411877 -2.383479e-05 7.821350e-04 2.457737e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 826 847 - CB_Lyso_106 OG1_Lyso_109 1 0.000000e+00 4.639828e-06 ; 0.359370 -4.639828e-06 1.860000e-05 1.095128e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 826 848 - CB_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.494435e-05 ; 0.396162 -1.494435e-05 1.330675e-04 1.989892e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 826 849 - CB_Lyso_106 N_Lyso_110 1 5.071068e-03 2.349586e-05 ; 0.408302 2.736198e-01 2.750540e-01 5.657750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 826 852 - CB_Lyso_106 CA_Lyso_110 1 2.336547e-03 4.359835e-06 ; 0.350872 3.130538e-01 9.861206e-01 2.239670e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 826 853 - CB_Lyso_106 C_Lyso_110 1 2.801898e-03 5.964237e-06 ; 0.358661 3.290711e-01 8.085469e-01 5.839250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 854 - CB_Lyso_106 O_Lyso_110 1 1.912842e-03 3.408132e-06 ; 0.348182 2.683995e-01 2.485032e-01 2.491275e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 826 855 - CB_Lyso_106 N_Lyso_111 1 3.023864e-03 7.296625e-06 ; 0.366235 3.132871e-01 5.948519e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 826 856 - CB_Lyso_106 CA_Lyso_111 1 1.122550e-02 9.928873e-05 ; 0.454760 3.172863e-01 6.429570e-01 1.761250e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 826 857 - CB_Lyso_106 CB_Lyso_111 1 1.254063e-02 1.286693e-04 ; 0.466150 3.055649e-01 5.119117e-01 1.101165e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 826 858 - CB_Lyso_106 CG1_Lyso_111 1 2.062721e-03 6.054809e-06 ; 0.378393 1.756793e-01 4.095513e-02 1.308032e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 826 859 - CB_Lyso_106 CG2_Lyso_111 1 3.284032e-03 8.776097e-06 ; 0.372519 3.072227e-01 7.503058e-01 1.908692e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 826 860 - CB_Lyso_106 C_Lyso_111 1 0.000000e+00 1.236363e-05 ; 0.389953 -1.236363e-05 2.485000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 861 - CB_Lyso_106 CE1_Lyso_114 1 3.822491e-03 1.803485e-05 ; 0.409538 2.025445e-01 6.905346e-02 2.840250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 878 - CB_Lyso_106 CE2_Lyso_114 1 3.822491e-03 1.803485e-05 ; 0.409538 2.025445e-01 6.905346e-02 2.840250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 879 - CB_Lyso_106 CZ_Lyso_114 1 4.030805e-03 2.283250e-05 ; 0.422208 1.778976e-01 4.276039e-02 5.000975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 880 - CB_Lyso_106 CZ_Lyso_137 1 0.000000e+00 1.091054e-05 ; 0.385911 -1.091054e-05 1.132500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1067 - CB_Lyso_106 NH1_Lyso_137 1 0.000000e+00 4.545035e-06 ; 0.358752 -4.545035e-06 2.818200e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 826 1068 - CB_Lyso_106 NH2_Lyso_137 1 0.000000e+00 4.545035e-06 ; 0.358752 -4.545035e-06 2.818200e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 826 1069 - CB_Lyso_106 CB_Lyso_138 1 6.984259e-03 7.482947e-05 ; 0.469525 1.629701e-01 3.198738e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 826 1074 - CB_Lyso_106 CG_Lyso_138 1 2.533751e-03 1.336188e-05 ; 0.417206 1.201158e-01 1.390186e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1075 - CB_Lyso_106 CD1_Lyso_138 1 4.084720e-03 1.830439e-05 ; 0.406037 2.278816e-01 1.130207e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1076 - CB_Lyso_106 CD2_Lyso_138 1 0.000000e+00 6.368038e-06 ; 0.368978 -6.368038e-06 1.297910e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1077 - CB_Lyso_106 NE1_Lyso_138 1 2.036236e-03 8.032432e-06 ; 0.397499 1.290474e-01 1.653867e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 826 1078 - CB_Lyso_106 CZ2_Lyso_138 1 0.000000e+00 9.659065e-06 ; 0.382013 -9.659065e-06 4.181750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1081 - CB_Lyso_106 CD_Lyso_141 1 0.000000e+00 1.247816e-05 ; 0.390253 -1.247816e-05 2.205000e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 826 1110 - CB_Lyso_106 OE1_Lyso_141 1 0.000000e+00 2.693809e-06 ; 0.343450 -2.693809e-06 1.454325e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 826 1111 - CB_Lyso_106 NE2_Lyso_141 1 0.000000e+00 8.012463e-06 ; 0.376109 -8.012463e-06 2.323300e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 826 1112 - CG_Lyso_106 O_Lyso_106 1 0.000000e+00 3.137783e-06 ; 0.347845 -3.137783e-06 9.997678e-01 9.690477e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 827 831 - CG_Lyso_106 N_Lyso_107 1 0.000000e+00 1.128514e-05 ; 0.386998 -1.128514e-05 9.877654e-01 9.904302e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 827 832 - CG_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.960400e-05 ; 0.405224 -1.960400e-05 5.031479e-01 5.299986e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 827 833 - CG_Lyso_106 C_Lyso_107 1 0.000000e+00 8.363650e-06 ; 0.377456 -8.363650e-06 4.558150e-01 1.953665e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 834 - CG_Lyso_106 O_Lyso_107 1 0.000000e+00 3.075631e-06 ; 0.347265 -3.075631e-06 4.873683e-01 1.683830e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 827 835 - CG_Lyso_106 CA_Lyso_108 1 0.000000e+00 5.428329e-04 ; 0.534428 -5.428329e-04 6.148935e-03 7.799858e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 837 - CG_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.899514e-05 ; 0.418659 -2.899514e-05 1.303400e-04 1.842015e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 846 - CG_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.543229e-05 ; 0.425713 -3.543229e-05 6.325500e-05 2.247524e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 847 - CG_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.943048e-05 ; 0.419179 -2.943048e-05 1.000000e-07 2.039107e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 827 849 - CG_Lyso_106 C_Lyso_109 1 0.000000e+00 7.074496e-06 ; 0.372227 -7.074496e-06 6.208600e-04 7.609075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 850 - CG_Lyso_106 N_Lyso_110 1 5.786593e-03 3.090586e-05 ; 0.418090 2.708602e-01 2.606830e-01 7.486575e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 827 852 - CG_Lyso_106 CA_Lyso_110 1 2.321797e-03 4.771541e-06 ; 0.356565 2.824424e-01 9.145078e-01 3.766645e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 827 853 - CG_Lyso_106 C_Lyso_110 1 2.799146e-03 5.939402e-06 ; 0.358470 3.297984e-01 8.200631e-01 5.074300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 854 - CG_Lyso_106 O_Lyso_110 1 3.012645e-03 7.952242e-06 ; 0.371755 2.853292e-01 3.453854e-01 8.699500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 827 855 - CG_Lyso_106 N_Lyso_111 1 2.344671e-03 4.358291e-06 ; 0.350649 3.153462e-01 6.191529e-01 5.266500e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 827 856 - CG_Lyso_106 CA_Lyso_111 1 8.629233e-03 5.707037e-05 ; 0.433251 3.261923e-01 7.645286e-01 6.993075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 857 - CG_Lyso_106 CB_Lyso_111 1 1.014217e-02 8.373230e-05 ; 0.449566 3.071208e-01 6.689898e-01 1.705210e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 858 - CG_Lyso_106 CG1_Lyso_111 1 1.650000e-03 3.571666e-06 ; 0.359665 1.905622e-01 5.921738e-02 1.455952e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 827 859 - CG_Lyso_106 CG2_Lyso_111 1 2.022111e-03 3.500885e-06 ; 0.346520 2.919928e-01 7.996479e-01 2.735352e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 827 860 - CG_Lyso_106 C_Lyso_111 1 0.000000e+00 9.383829e-06 ; 0.381094 -9.383829e-06 5.573500e-05 1.011250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 861 - CG_Lyso_106 CB_Lyso_114 1 0.000000e+00 2.378211e-05 ; 0.411801 -2.378211e-05 3.776000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 827 874 - CG_Lyso_106 CG_Lyso_114 1 0.000000e+00 8.930719e-06 ; 0.379525 -8.930719e-06 8.944000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 875 - CG_Lyso_106 CD1_Lyso_114 1 3.665834e-03 2.850898e-05 ; 0.445111 1.178430e-01 1.330085e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 876 - CG_Lyso_106 CD2_Lyso_114 1 3.665834e-03 2.850898e-05 ; 0.445111 1.178430e-01 1.330085e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 877 - CG_Lyso_106 CE1_Lyso_114 1 3.899228e-03 1.490677e-05 ; 0.395428 2.549844e-01 1.914440e-01 1.223675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 878 - CG_Lyso_106 CE2_Lyso_114 1 3.899228e-03 1.490677e-05 ; 0.395428 2.549844e-01 1.914440e-01 1.223675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 879 - CG_Lyso_106 CZ_Lyso_114 1 3.338116e-03 1.161359e-05 ; 0.389264 2.398702e-01 1.426927e-01 2.498025e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 880 - CG_Lyso_106 CZ_Lyso_137 1 0.000000e+00 7.889256e-06 ; 0.375624 -7.889256e-06 2.652450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1067 - CG_Lyso_106 NH1_Lyso_137 1 0.000000e+00 4.209788e-06 ; 0.356469 -4.209788e-06 5.150225e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 827 1068 - CG_Lyso_106 NH2_Lyso_137 1 0.000000e+00 4.209788e-06 ; 0.356469 -4.209788e-06 5.150225e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 827 1069 - CG_Lyso_106 CA_Lyso_138 1 1.483275e-02 2.683332e-04 ; 0.512360 2.049787e-01 7.240056e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 827 1073 - CG_Lyso_106 CB_Lyso_138 1 7.869469e-03 5.355256e-05 ; 0.435317 2.891017e-01 3.716746e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 827 1074 - CG_Lyso_106 CG_Lyso_138 1 4.684760e-03 1.964406e-05 ; 0.401566 2.793080e-01 3.072237e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1075 - CG_Lyso_106 CD1_Lyso_138 1 2.293608e-03 4.282778e-06 ; 0.350914 3.070808e-01 5.272254e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1076 - CG_Lyso_106 CD2_Lyso_138 1 6.063928e-03 4.579648e-05 ; 0.442941 2.007317e-01 6.666163e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1077 - CG_Lyso_106 NE1_Lyso_138 1 3.936417e-03 1.386222e-05 ; 0.390051 2.794534e-01 3.080935e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 827 1078 - CG_Lyso_106 CE2_Lyso_138 1 6.658382e-03 5.183722e-05 ; 0.445190 2.138138e-01 8.597150e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1079 - CG_Lyso_106 CE3_Lyso_138 1 0.000000e+00 6.662115e-06 ; 0.370369 -6.662115e-06 9.548475e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1080 - CG_Lyso_106 CZ2_Lyso_138 1 0.000000e+00 6.947969e-06 ; 0.371668 -6.947969e-06 7.085175e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1081 - CG_Lyso_106 CD_Lyso_141 1 0.000000e+00 7.404926e-06 ; 0.373646 -7.404926e-06 4.397475e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 827 1110 - CG_Lyso_106 OE1_Lyso_141 1 0.000000e+00 2.035155e-06 ; 0.335518 -2.035155e-06 1.261585e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 827 1111 - SD_Lyso_106 C_Lyso_106 1 0.000000e+00 1.902010e-05 ; 0.404204 -1.902010e-05 5.963569e-01 5.679922e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 830 - SD_Lyso_106 O_Lyso_106 1 0.000000e+00 7.039370e-06 ; 0.372073 -7.039370e-06 3.744658e-02 7.559265e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 828 831 - SD_Lyso_106 N_Lyso_107 1 0.000000e+00 3.116932e-06 ; 0.347651 -3.116932e-06 4.443082e-03 1.235911e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 832 - SD_Lyso_106 CA_Lyso_107 1 0.000000e+00 7.605370e-06 ; 0.374478 -7.605370e-06 1.487310e-03 4.781563e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 833 - SD_Lyso_106 C_Lyso_107 1 0.000000e+00 1.858172e-06 ; 0.332984 -1.858172e-06 7.020175e-04 1.237987e-02 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 834 - SD_Lyso_106 O_Lyso_107 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 8.305465e-03 2.818505e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 828 835 - SD_Lyso_106 N_Lyso_110 1 2.189505e-03 1.007567e-05 ; 0.407838 1.189482e-01 1.379338e-02 1.365055e-03 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 852 - SD_Lyso_106 CA_Lyso_110 1 1.960033e-03 3.426943e-06 ; 0.347089 2.802592e-01 6.612600e-01 2.841695e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 853 - SD_Lyso_106 C_Lyso_110 1 1.617103e-03 2.051085e-06 ; 0.329009 3.187366e-01 6.613483e-01 3.040375e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 854 - SD_Lyso_106 O_Lyso_110 1 1.639445e-03 2.216810e-06 ; 0.332536 3.031134e-01 4.880807e-01 9.051725e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 828 855 - SD_Lyso_106 N_Lyso_111 1 1.882693e-03 2.895836e-06 ; 0.339755 3.060025e-01 5.162864e-01 2.498675e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 856 - SD_Lyso_106 CA_Lyso_111 1 4.612719e-03 1.674571e-05 ; 0.392035 3.176511e-01 6.475346e-01 8.870875e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 828 857 - SD_Lyso_106 CB_Lyso_111 1 7.230659e-03 4.639389e-05 ; 0.431069 2.817312e-01 5.342317e-01 2.231020e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 828 858 - SD_Lyso_106 CG1_Lyso_111 1 1.520792e-03 3.348992e-06 ; 0.360695 1.726496e-01 4.769052e-02 1.661125e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 828 859 - SD_Lyso_106 CG2_Lyso_111 1 2.302491e-03 4.639693e-06 ; 0.355398 2.856581e-01 5.970660e-01 2.310115e-03 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 828 860 - SD_Lyso_106 C_Lyso_111 1 0.000000e+00 2.801872e-06 ; 0.344578 -2.801872e-06 9.466700e-04 8.954525e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 861 - SD_Lyso_106 CA_Lyso_114 1 0.000000e+00 2.011408e-05 ; 0.406093 -2.011408e-05 4.766250e-05 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 828 873 - SD_Lyso_106 CB_Lyso_114 1 0.000000e+00 7.094100e-06 ; 0.372313 -7.094100e-06 7.228500e-04 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 874 - SD_Lyso_106 CD1_Lyso_114 1 3.742801e-03 1.340248e-05 ; 0.391139 2.613052e-01 2.164816e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 876 - SD_Lyso_106 CD2_Lyso_114 1 3.742801e-03 1.340248e-05 ; 0.391139 2.613052e-01 2.164816e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 877 - SD_Lyso_106 CE1_Lyso_114 1 1.677829e-03 2.361123e-06 ; 0.334756 2.980691e-01 4.424787e-01 1.294000e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 878 - SD_Lyso_106 CE2_Lyso_114 1 1.677829e-03 2.361123e-06 ; 0.334756 2.980691e-01 4.424787e-01 1.294000e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 879 - SD_Lyso_106 CZ_Lyso_114 1 2.417256e-03 4.507890e-06 ; 0.350839 3.240499e-01 7.333320e-01 2.501775e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 880 - SD_Lyso_106 CG_Lyso_133 1 0.000000e+00 1.910809e-05 ; 0.404360 -1.910809e-05 7.840250e-05 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 828 1036 - SD_Lyso_106 CD1_Lyso_133 1 0.000000e+00 6.895010e-06 ; 0.371431 -6.895010e-06 8.102500e-05 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 828 1037 - SD_Lyso_106 CD2_Lyso_133 1 0.000000e+00 6.087928e-06 ; 0.367597 -6.087928e-06 2.440775e-04 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 828 1038 - SD_Lyso_106 CB_Lyso_136 1 0.000000e+00 9.097532e-06 ; 0.380111 -9.097532e-06 9.376000e-05 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 1057 - SD_Lyso_106 OG_Lyso_136 1 0.000000e+00 1.766430e-06 ; 0.331582 -1.766430e-06 4.592500e-05 0.000000e+00 0.005246 0.001345 1.169207e-06 0.464543 True md_ensemble 828 1058 - SD_Lyso_106 CZ_Lyso_137 1 0.000000e+00 3.211362e-06 ; 0.348517 -3.211362e-06 3.421950e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1067 - SD_Lyso_106 NH1_Lyso_137 1 0.000000e+00 1.765938e-06 ; 0.331575 -1.765938e-06 5.202900e-04 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 1068 - SD_Lyso_106 NH2_Lyso_137 1 0.000000e+00 1.765938e-06 ; 0.331575 -1.765938e-06 5.202900e-04 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 1069 - SD_Lyso_106 N_Lyso_138 1 0.000000e+00 1.980550e-06 ; 0.334759 -1.980550e-06 2.075750e-04 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 828 1072 - SD_Lyso_106 CA_Lyso_138 1 1.128279e-02 1.119088e-04 ; 0.463527 2.843862e-01 3.391099e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 828 1073 - SD_Lyso_106 CB_Lyso_138 1 3.224343e-03 7.912700e-06 ; 0.367266 3.284716e-01 7.991764e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 1074 - SD_Lyso_106 CG_Lyso_138 1 2.416563e-03 4.608339e-06 ; 0.352147 3.168049e-01 6.369664e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1075 - SD_Lyso_106 CD1_Lyso_138 1 1.490279e-03 1.728651e-06 ; 0.324145 3.211943e-01 6.937217e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1076 - SD_Lyso_106 CD2_Lyso_138 1 3.707573e-03 1.271129e-05 ; 0.388314 2.703521e-01 2.581204e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1077 - SD_Lyso_106 NE1_Lyso_138 1 2.911988e-03 7.220960e-06 ; 0.367904 2.935786e-01 4.054805e-01 0.000000e+00 0.005246 0.001345 2.025676e-06 0.486313 True md_ensemble 828 1078 - SD_Lyso_106 CE2_Lyso_138 1 4.225592e-03 1.822583e-05 ; 0.403460 2.449220e-01 1.574214e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1079 - SD_Lyso_106 CE3_Lyso_138 1 2.686013e-03 1.157596e-05 ; 0.403405 1.558115e-01 2.783067e-02 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1080 - SD_Lyso_106 CZ3_Lyso_138 1 0.000000e+00 2.822774e-06 ; 0.344791 -2.822774e-06 8.987550e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1082 - SD_Lyso_106 CH2_Lyso_138 1 0.000000e+00 3.389165e-06 ; 0.350086 -3.389165e-06 2.199825e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1083 - SD_Lyso_106 CB_Lyso_141 1 0.000000e+00 9.924262e-06 ; 0.382876 -9.924262e-06 4.036250e-05 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 1108 - SD_Lyso_106 CG_Lyso_141 1 0.000000e+00 7.220613e-06 ; 0.372862 -7.220613e-06 6.353800e-04 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 828 1109 - SD_Lyso_106 CD_Lyso_141 1 9.764989e-04 3.006486e-06 ; 0.381415 7.929108e-02 6.285030e-03 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 828 1110 - SD_Lyso_106 OE1_Lyso_141 1 4.475849e-04 5.356226e-07 ; 0.325835 9.350441e-02 8.285892e-03 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 828 1111 - SD_Lyso_106 NE2_Lyso_141 1 4.680088e-04 5.164551e-07 ; 0.321462 1.060267e-01 1.057038e-02 0.000000e+00 0.005246 0.001345 2.659333e-06 0.497469 True md_ensemble 828 1112 - SD_Lyso_106 CG2_Lyso_142 1 0.000000e+00 8.084445e-06 ; 0.376390 -8.084445e-06 1.595250e-05 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 828 1119 - CE_Lyso_106 C_Lyso_106 1 0.000000e+00 1.099390e-05 ; 0.386156 -1.099390e-05 1.234347e-01 2.567769e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 830 - CE_Lyso_106 O_Lyso_106 1 0.000000e+00 2.709510e-06 ; 0.343617 -2.709510e-06 6.185140e-02 6.032318e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 831 - CE_Lyso_106 N_Lyso_107 1 0.000000e+00 3.402200e-06 ; 0.350198 -3.402200e-06 1.741800e-04 6.679179e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 829 832 - CE_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.636176e-05 ; 0.399165 -1.636176e-05 1.829750e-05 4.334698e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 833 - CE_Lyso_106 O_Lyso_107 1 0.000000e+00 2.866360e-06 ; 0.345232 -2.866360e-06 1.219475e-04 4.552632e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 835 - CE_Lyso_106 CA_Lyso_109 1 0.000000e+00 4.229411e-05 ; 0.432039 -4.229411e-05 2.671500e-05 1.938384e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 846 - CE_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.968010e-05 ; 0.419474 -2.968010e-05 6.859000e-05 2.671150e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 847 - CE_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.601154e-05 ; 0.414888 -2.601154e-05 5.002500e-05 2.317135e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 829 849 - CE_Lyso_106 C_Lyso_109 1 0.000000e+00 7.213587e-06 ; 0.372832 -7.213587e-06 9.178250e-05 2.978515e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 850 - CE_Lyso_106 N_Lyso_110 1 0.000000e+00 4.440182e-05 ; 0.433794 -4.440182e-05 5.630712e-03 3.198205e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 829 852 - CE_Lyso_106 CA_Lyso_110 1 1.661667e-03 3.827142e-06 ; 0.363403 1.803655e-01 2.784511e-01 8.347537e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 853 - CE_Lyso_106 C_Lyso_110 1 1.724810e-03 3.259386e-06 ; 0.351614 2.281848e-01 2.308460e-01 2.730842e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 854 - CE_Lyso_106 O_Lyso_110 1 8.454403e-04 8.344580e-07 ; 0.315539 2.141418e-01 1.439715e-01 2.237920e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 855 - CE_Lyso_106 N_Lyso_111 1 2.260544e-03 6.409758e-06 ; 0.376217 1.993078e-01 7.632344e-02 1.583065e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 829 856 - CE_Lyso_106 CA_Lyso_111 1 9.882397e-03 9.428615e-05 ; 0.460537 2.589504e-01 4.926657e-01 3.204130e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 857 - CE_Lyso_106 CB_Lyso_111 1 1.020562e-02 1.251787e-04 ; 0.480229 2.080119e-01 3.113232e-01 5.451885e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 858 - CE_Lyso_106 CG1_Lyso_111 1 1.584686e-03 5.095906e-06 ; 0.384190 1.231984e-01 3.624154e-02 3.302125e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 829 859 - CE_Lyso_106 CG2_Lyso_111 1 3.875737e-03 1.497550e-05 ; 0.396130 2.507652e-01 5.544865e-01 4.228372e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 829 860 - CE_Lyso_106 C_Lyso_111 1 0.000000e+00 5.146013e-06 ; 0.362484 -5.146013e-06 7.474600e-04 5.757125e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 861 - CE_Lyso_106 CA_Lyso_114 1 0.000000e+00 3.279173e-05 ; 0.422974 -3.279173e-05 1.080325e-04 4.978500e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 873 - CE_Lyso_106 CB_Lyso_114 1 0.000000e+00 1.155415e-05 ; 0.387759 -1.155415e-05 1.318660e-03 2.800750e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 874 - CE_Lyso_106 CG_Lyso_114 1 1.040592e-03 3.432077e-06 ; 0.385815 7.887585e-02 6.234487e-03 2.497775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 875 - CE_Lyso_106 CD1_Lyso_114 1 4.016875e-03 1.622060e-05 ; 0.399052 2.486851e-01 1.693728e-01 2.279350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 876 - CE_Lyso_106 CD2_Lyso_114 1 4.016875e-03 1.622060e-05 ; 0.399052 2.486851e-01 1.693728e-01 2.279350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 877 - CE_Lyso_106 CE1_Lyso_114 1 2.026262e-03 3.368395e-06 ; 0.344182 3.047251e-01 5.036201e-01 2.501275e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 878 - CE_Lyso_106 CE2_Lyso_114 1 2.026262e-03 3.368395e-06 ; 0.344182 3.047251e-01 5.036201e-01 2.501275e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 879 - CE_Lyso_106 CZ_Lyso_114 1 2.539622e-03 4.945275e-06 ; 0.353376 3.260527e-01 7.624559e-01 7.426925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 880 - CE_Lyso_106 CB_Lyso_133 1 0.000000e+00 2.008390e-05 ; 0.406042 -2.008390e-05 9.865000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 1035 - CE_Lyso_106 CA_Lyso_136 1 0.000000e+00 4.920482e-05 ; 0.437523 -4.920482e-05 1.117500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1056 - CE_Lyso_106 OG_Lyso_136 1 0.000000e+00 2.166540e-06 ; 0.337272 -2.166540e-06 1.011120e-03 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 829 1058 - CE_Lyso_106 CA_Lyso_137 1 0.000000e+00 2.612732e-05 ; 0.415041 -2.612732e-05 6.913100e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1062 - CE_Lyso_106 CB_Lyso_137 1 0.000000e+00 1.170384e-05 ; 0.388175 -1.170384e-05 1.210105e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 1063 - CE_Lyso_106 CG_Lyso_137 1 0.000000e+00 1.305438e-05 ; 0.391724 -1.305438e-05 5.574450e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 1064 - CE_Lyso_106 CD_Lyso_137 1 0.000000e+00 1.382852e-05 ; 0.393609 -1.382852e-05 3.574775e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 1065 - CE_Lyso_106 NE_Lyso_137 1 0.000000e+00 3.190954e-06 ; 0.348332 -3.190954e-06 4.567675e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 829 1066 - CE_Lyso_106 C_Lyso_137 1 0.000000e+00 5.304973e-06 ; 0.363404 -5.304973e-06 5.984300e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1070 - CE_Lyso_106 O_Lyso_137 1 0.000000e+00 2.369712e-06 ; 0.339801 -2.369712e-06 2.991750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 1071 - CE_Lyso_106 N_Lyso_138 1 2.418547e-03 1.236476e-05 ; 0.415055 1.182669e-01 1.341094e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 829 1072 - CE_Lyso_106 CA_Lyso_138 1 1.302912e-02 1.307951e-04 ; 0.464458 3.244733e-01 7.393952e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1073 - CE_Lyso_106 CB_Lyso_138 1 2.248234e-03 3.723254e-06 ; 0.343964 3.393912e-01 9.882305e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 829 1074 - CE_Lyso_106 CG_Lyso_138 1 1.243934e-03 1.150651e-06 ; 0.312146 3.361948e-01 9.286773e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1075 - CE_Lyso_106 CD1_Lyso_138 1 9.453193e-04 6.620432e-07 ; 0.298001 3.374510e-01 9.516426e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1076 - CE_Lyso_106 CD2_Lyso_138 1 1.595112e-03 1.943537e-06 ; 0.326814 3.272875e-01 7.809845e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1077 - CE_Lyso_106 NE1_Lyso_138 1 1.158433e-03 1.022750e-06 ; 0.309730 3.280293e-01 7.923322e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 829 1078 - CE_Lyso_106 CE2_Lyso_138 1 1.707329e-03 2.237935e-06 ; 0.330817 3.256319e-01 7.562432e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1079 - CE_Lyso_106 CE3_Lyso_138 1 2.767276e-03 6.220533e-06 ; 0.361934 3.077636e-01 5.342731e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1080 - CE_Lyso_106 CZ2_Lyso_138 1 3.797062e-03 1.163496e-05 ; 0.381112 3.097922e-01 5.557691e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1081 - CE_Lyso_106 CZ3_Lyso_138 1 4.136830e-03 1.722745e-05 ; 0.401106 2.483443e-01 1.682541e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1082 - CE_Lyso_106 CH2_Lyso_138 1 4.786048e-03 2.291251e-05 ; 0.410534 2.499317e-01 1.735286e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1083 - CE_Lyso_106 C_Lyso_138 1 0.000000e+00 6.760318e-06 ; 0.370821 -6.760318e-06 7.813250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1084 - CE_Lyso_106 O_Lyso_138 1 0.000000e+00 2.252812e-06 ; 0.338371 -2.252812e-06 5.001500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 1085 - CE_Lyso_106 CA_Lyso_141 1 0.000000e+00 3.339377e-05 ; 0.423616 -3.339377e-05 9.135500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1107 - CE_Lyso_106 CD_Lyso_141 1 1.163548e-03 2.885122e-06 ; 0.367900 1.173125e-01 1.316433e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 829 1110 - CE_Lyso_106 OE1_Lyso_141 1 3.883260e-04 2.931802e-07 ; 0.301756 1.285874e-01 1.639139e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 829 1111 - CE_Lyso_106 NE2_Lyso_141 1 8.879358e-04 1.511711e-06 ; 0.345553 1.303870e-01 1.697516e-02 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 829 1112 - CE_Lyso_106 CB_Lyso_142 1 0.000000e+00 3.502386e-05 ; 0.425302 -3.502386e-05 5.801750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1117 - CE_Lyso_106 OG1_Lyso_142 1 0.000000e+00 3.248560e-06 ; 0.348852 -3.248560e-06 3.228000e-05 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 829 1118 - CE_Lyso_106 CG2_Lyso_142 1 0.000000e+00 1.247645e-05 ; 0.390248 -1.247645e-05 6.796750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 829 1119 - CE_Lyso_106 CB_Lyso_149 1 0.000000e+00 5.223897e-05 ; 0.439710 -5.223897e-05 4.800000e-07 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 829 1175 - CE_Lyso_106 CG1_Lyso_149 1 0.000000e+00 1.231308e-05 ; 0.389820 -1.231308e-05 7.706750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 829 1176 - C_Lyso_106 O_Lyso_107 1 0.000000e+00 6.891231e-07 ; 0.306567 -6.891231e-07 9.999973e-01 8.757036e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 830 835 - C_Lyso_106 N_Lyso_108 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.385528e-01 9.367600e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 830 836 - C_Lyso_106 CA_Lyso_108 1 0.000000e+00 9.838262e-05 ; 0.463529 -9.838262e-05 3.140634e-01 6.432537e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 830 837 - C_Lyso_106 C_Lyso_108 1 0.000000e+00 3.045021e-06 ; 0.346976 -3.045021e-06 3.506750e-05 5.106798e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 830 843 - C_Lyso_106 N_Lyso_109 1 0.000000e+00 7.612536e-07 ; 0.309120 -7.612536e-07 5.652300e-04 7.871642e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 830 845 - C_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.315466e-05 ; 0.410885 -2.315466e-05 1.592364e-02 8.129762e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 830 846 - C_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.691385e-05 ; 0.427168 -3.691385e-05 9.955790e-03 1.451504e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 830 847 - C_Lyso_106 OG1_Lyso_109 1 0.000000e+00 2.082937e-06 ; 0.336168 -2.082937e-06 8.124827e-03 6.957177e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 830 848 - C_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.985113e-06 ; 0.354843 -3.985113e-06 2.848575e-04 1.593207e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 830 849 - C_Lyso_106 N_Lyso_110 1 3.662185e-03 1.099151e-05 ; 0.379798 3.050446e-01 5.067579e-01 2.646700e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 830 852 - C_Lyso_106 CA_Lyso_110 1 3.540457e-03 9.306431e-06 ; 0.371496 3.367251e-01 9.383037e-01 1.270247e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 830 853 - C_Lyso_106 C_Lyso_110 1 5.647687e-03 2.872005e-05 ; 0.414686 2.776489e-01 2.974705e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 830 854 - C_Lyso_106 O_Lyso_110 1 0.000000e+00 1.088949e-06 ; 0.318481 -1.088949e-06 1.655600e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 830 855 - C_Lyso_106 N_Lyso_111 1 4.116409e-03 1.789912e-05 ; 0.404004 2.366712e-01 1.340869e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 830 856 - C_Lyso_106 CA_Lyso_111 1 9.733896e-03 1.362263e-04 ; 0.490903 1.738812e-01 3.954784e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 830 857 - C_Lyso_106 CB_Lyso_111 1 9.151213e-03 1.246136e-04 ; 0.488669 1.680087e-01 3.528011e-02 1.835600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 830 858 - C_Lyso_106 CG1_Lyso_111 1 2.238086e-03 1.737456e-05 ; 0.444979 7.207422e-02 5.462115e-03 2.979225e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 830 859 - C_Lyso_106 CG2_Lyso_111 1 7.037668e-03 4.680686e-05 ; 0.433657 2.645380e-01 2.305270e-01 2.517000e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 830 860 - O_Lyso_106 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 831 - O_Lyso_106 C_Lyso_107 1 0.000000e+00 9.998742e-07 ; 0.316224 -9.998742e-07 1.000000e+00 9.978774e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 831 834 - O_Lyso_106 O_Lyso_107 1 0.000000e+00 1.346239e-06 ; 0.324161 -1.346239e-06 1.000000e+00 9.627627e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 831 835 - O_Lyso_106 N_Lyso_108 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 6.393010e-02 4.580453e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 831 836 - O_Lyso_106 CA_Lyso_108 1 0.000000e+00 5.162385e-05 ; 0.439276 -5.162385e-05 1.413735e-02 2.705707e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 831 837 - O_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 841 - O_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 842 - O_Lyso_106 C_Lyso_108 1 0.000000e+00 4.964563e-07 ; 0.298302 -4.964563e-07 7.913025e-04 2.455384e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 831 843 - O_Lyso_106 O_Lyso_108 1 0.000000e+00 5.430375e-06 ; 0.364113 -5.430375e-06 3.271125e-04 1.319697e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 831 844 - O_Lyso_106 N_Lyso_109 1 0.000000e+00 1.729592e-06 ; 0.331000 -1.729592e-06 8.524155e-03 9.134355e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 831 845 - O_Lyso_106 CA_Lyso_109 1 1.923806e-03 1.025328e-05 ; 0.417943 9.024015e-02 8.033582e-02 1.389406e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 831 846 - O_Lyso_106 CB_Lyso_109 1 0.000000e+00 1.730364e-05 ; 0.401031 -1.730364e-05 5.204336e-02 2.369930e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 831 847 - O_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.353155e-07 ; 0.300182 -5.353155e-07 4.551760e-02 1.326635e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 831 848 - O_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.377541e-06 ; 0.349985 -3.377541e-06 1.279127e-03 2.075504e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 831 849 - O_Lyso_106 C_Lyso_109 1 2.324030e-03 6.797016e-06 ; 0.378163 1.986576e-01 6.402658e-02 9.645950e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 831 850 - O_Lyso_106 O_Lyso_109 1 0.000000e+00 3.427220e-06 ; 0.350412 -3.427220e-06 2.721060e-03 1.365009e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 831 851 - O_Lyso_106 N_Lyso_110 1 8.057345e-04 5.011045e-07 ; 0.292161 3.238885e-01 7.310354e-01 1.033778e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 831 852 - O_Lyso_106 CA_Lyso_110 1 7.528878e-04 4.679211e-07 ; 0.292128 3.028502e-01 9.320160e-01 2.581347e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 831 853 - O_Lyso_106 C_Lyso_110 1 2.335672e-03 4.899633e-06 ; 0.357788 2.783557e-01 3.015872e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 831 854 - O_Lyso_106 O_Lyso_110 1 4.581591e-03 2.562656e-05 ; 0.421320 2.047775e-01 7.211791e-02 1.102332e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 831 855 - O_Lyso_106 N_Lyso_111 1 1.540478e-03 3.075484e-06 ; 0.354849 1.929023e-01 5.724752e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 831 856 - O_Lyso_106 CB_Lyso_111 1 0.000000e+00 4.705770e-06 ; 0.359793 -4.705770e-06 5.583475e-04 7.085675e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 831 858 - O_Lyso_106 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 862 - O_Lyso_106 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 867 - O_Lyso_106 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 871 - O_Lyso_106 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 882 - O_Lyso_106 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 889 - O_Lyso_106 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 894 - O_Lyso_106 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 897 - O_Lyso_106 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 903 - O_Lyso_106 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 911 - O_Lyso_106 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 922 - O_Lyso_106 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 930 - O_Lyso_106 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 938 - O_Lyso_106 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 944 - O_Lyso_106 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 947 - O_Lyso_106 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 953 - O_Lyso_106 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 956 - O_Lyso_106 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 965 - O_Lyso_106 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 976 - O_Lyso_106 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 990 - O_Lyso_106 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 995 - O_Lyso_106 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 996 - O_Lyso_106 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 998 - O_Lyso_106 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1004 - O_Lyso_106 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1005 - O_Lyso_106 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1007 - O_Lyso_106 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1012 - O_Lyso_106 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1017 - O_Lyso_106 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1024 - O_Lyso_106 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1029 - O_Lyso_106 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1032 - O_Lyso_106 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1040 - O_Lyso_106 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1045 - O_Lyso_106 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1054 - O_Lyso_106 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1060 - O_Lyso_106 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1071 - O_Lyso_106 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1085 - O_Lyso_106 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1097 - O_Lyso_106 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1102 - O_Lyso_106 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1105 - O_Lyso_106 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1111 - O_Lyso_106 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1114 - O_Lyso_106 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1121 - O_Lyso_106 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1128 - O_Lyso_106 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1133 - O_Lyso_106 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1136 - O_Lyso_106 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1147 - O_Lyso_106 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1152 - O_Lyso_106 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1161 - O_Lyso_106 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1172 - O_Lyso_106 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1179 - O_Lyso_106 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1187 - O_Lyso_106 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1194 - O_Lyso_106 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1201 - O_Lyso_106 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1206 - O_Lyso_106 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1217 - O_Lyso_106 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1224 - O_Lyso_106 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1228 - O_Lyso_106 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1235 - O_Lyso_106 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1249 - O_Lyso_106 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1254 - O_Lyso_106 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1255 - O_Lyso_106 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1257 - O_Lyso_106 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1262 - O_Lyso_106 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 831 1274 - O_Lyso_106 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1283 - O_Lyso_106 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 831 1284 - N_Lyso_107 CA_Lyso_108 1 0.000000e+00 3.178094e-05 ; 0.421872 -3.178094e-05 9.999993e-01 9.998170e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 832 837 - N_Lyso_107 OE1_Lyso_108 1 0.000000e+00 8.855424e-07 ; 0.313041 -8.855424e-07 3.200000e-07 1.508645e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 832 841 - N_Lyso_107 OE2_Lyso_108 1 0.000000e+00 8.855424e-07 ; 0.313041 -8.855424e-07 3.200000e-07 1.508645e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 832 842 - N_Lyso_107 N_Lyso_109 1 0.000000e+00 1.821572e-06 ; 0.332433 -1.821572e-06 1.500000e-08 8.278522e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 832 845 - N_Lyso_107 CA_Lyso_109 1 0.000000e+00 1.154390e-05 ; 0.387730 -1.154390e-05 8.443750e-05 2.697432e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 832 846 - N_Lyso_107 CB_Lyso_109 1 0.000000e+00 3.846067e-06 ; 0.353795 -3.846067e-06 3.655025e-04 6.420272e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 832 847 - N_Lyso_107 OG1_Lyso_109 1 0.000000e+00 8.634412e-07 ; 0.312382 -8.634412e-07 3.699850e-04 2.738832e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 832 848 - N_Lyso_107 N_Lyso_110 1 2.050550e-03 7.188483e-06 ; 0.389757 1.462324e-01 2.310085e-02 3.868400e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 832 852 - N_Lyso_107 CA_Lyso_110 1 6.781742e-03 3.883192e-05 ; 0.422968 2.960967e-01 4.258296e-01 1.113377e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 832 853 - N_Lyso_107 C_Lyso_110 1 0.000000e+00 1.516104e-06 ; 0.327386 -1.516104e-06 1.298812e-03 1.038575e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 832 854 - N_Lyso_107 N_Lyso_111 1 0.000000e+00 9.061463e-07 ; 0.313641 -9.061463e-07 1.065332e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 832 856 - N_Lyso_107 CA_Lyso_111 1 0.000000e+00 8.806285e-06 ; 0.379082 -8.806285e-06 4.591675e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 832 857 - N_Lyso_107 CB_Lyso_111 1 5.329032e-03 5.770909e-05 ; 0.470362 1.230248e-01 1.471090e-02 4.320000e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 832 858 - N_Lyso_107 CG2_Lyso_111 1 5.401238e-03 2.908901e-05 ; 0.418671 2.507251e-01 1.762265e-01 9.096500e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 832 860 - CA_Lyso_107 CB_Lyso_108 1 0.000000e+00 2.378310e-05 ; 0.411803 -2.378310e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 833 838 - CA_Lyso_107 CG_Lyso_108 1 0.000000e+00 3.629637e-05 ; 0.426568 -3.629637e-05 7.066247e-01 6.868935e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 833 839 - CA_Lyso_107 CD_Lyso_108 1 2.520602e-03 1.455659e-05 ; 0.423571 1.091162e-01 2.345011e-01 2.809678e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 833 840 - CA_Lyso_107 OE1_Lyso_108 1 7.895737e-04 1.179101e-06 ; 0.338085 1.321826e-01 1.226247e-01 9.381942e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 833 841 - CA_Lyso_107 OE2_Lyso_108 1 7.895737e-04 1.179101e-06 ; 0.338085 1.321826e-01 1.226247e-01 9.381942e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 833 842 - CA_Lyso_107 C_Lyso_108 1 0.000000e+00 4.686844e-06 ; 0.359672 -4.686844e-06 1.000000e+00 9.999143e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 833 843 - CA_Lyso_107 O_Lyso_108 1 0.000000e+00 1.876633e-06 ; 0.333259 -1.876633e-06 1.888660e-03 4.260504e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 833 844 - CA_Lyso_107 N_Lyso_109 1 0.000000e+00 4.327522e-06 ; 0.357289 -4.327522e-06 9.922058e-01 2.893078e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 833 845 - CA_Lyso_107 CA_Lyso_109 1 4.363157e-03 6.632038e-05 ; 0.497708 7.176203e-02 9.822759e-01 2.433333e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 833 846 - CA_Lyso_107 CB_Lyso_109 1 0.000000e+00 5.125189e-05 ; 0.439011 -5.125189e-05 3.357357e-01 1.321745e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 833 847 - CA_Lyso_107 OG1_Lyso_109 1 0.000000e+00 1.249694e-06 ; 0.322157 -1.249694e-06 6.445460e-02 4.337240e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 833 848 - CA_Lyso_107 CG2_Lyso_109 1 0.000000e+00 1.049848e-05 ; 0.384675 -1.049848e-05 9.550000e-04 7.440581e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 833 849 - CA_Lyso_107 C_Lyso_109 1 4.698706e-03 4.783440e-05 ; 0.465544 1.153868e-01 8.170741e-02 8.665970e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 833 850 - CA_Lyso_107 N_Lyso_110 1 3.897745e-03 1.697883e-05 ; 0.404125 2.236964e-01 9.070204e-01 1.170836e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 833 852 - CA_Lyso_107 CA_Lyso_110 1 6.889793e-03 5.399207e-05 ; 0.445677 2.197973e-01 9.352190e-01 1.302328e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 833 853 - CA_Lyso_107 C_Lyso_110 1 6.210201e-03 6.131539e-05 ; 0.463174 1.572468e-01 3.978431e-02 1.869645e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 833 854 - CA_Lyso_107 N_Lyso_111 1 6.844452e-03 5.159399e-05 ; 0.442802 2.269961e-01 1.110911e-01 2.499400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 833 856 - CA_Lyso_107 CA_Lyso_111 1 2.026829e-02 4.772568e-04 ; 0.535372 2.151900e-01 8.830332e-02 1.111670e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 833 857 - CA_Lyso_107 CB_Lyso_111 1 2.126278e-02 4.335086e-04 ; 0.522672 2.607248e-01 4.003584e-01 2.515490e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 833 858 - CA_Lyso_107 CG1_Lyso_111 1 4.357532e-03 5.499838e-05 ; 0.482523 8.631203e-02 1.660575e-02 3.099927e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 833 859 - CA_Lyso_107 CG2_Lyso_111 1 1.203454e-02 1.355763e-04 ; 0.473470 2.670639e-01 4.866571e-01 2.703102e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 833 860 - C_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.146285e-05 ; 0.431325 -4.146285e-05 9.997690e-01 9.996315e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 834 839 - C_Lyso_107 CD_Lyso_108 1 0.000000e+00 3.230786e-06 ; 0.348692 -3.230786e-06 2.618465e-01 1.667272e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 834 840 - C_Lyso_107 OE1_Lyso_108 1 4.859611e-04 6.661857e-07 ; 0.333298 8.862327e-02 1.242761e-01 2.218003e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 834 841 - C_Lyso_107 OE2_Lyso_108 1 4.859611e-04 6.661857e-07 ; 0.333298 8.862327e-02 1.242761e-01 2.218003e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 834 842 - C_Lyso_107 O_Lyso_108 1 0.000000e+00 3.282900e-06 ; 0.349158 -3.282900e-06 9.999744e-01 8.908815e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 834 844 - C_Lyso_107 N_Lyso_109 1 0.000000e+00 1.405172e-06 ; 0.325320 -1.405172e-06 9.999970e-01 9.425809e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 834 845 - C_Lyso_107 CA_Lyso_109 1 0.000000e+00 5.421204e-06 ; 0.364061 -5.421204e-06 9.999986e-01 7.517857e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 834 846 - C_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.390878e-05 ; 0.411983 -2.390878e-05 7.978686e-01 2.764577e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 834 847 - C_Lyso_107 OG1_Lyso_109 1 0.000000e+00 2.017691e-06 ; 0.335278 -2.017691e-06 5.159813e-02 5.975466e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 834 848 - C_Lyso_107 CG2_Lyso_109 1 0.000000e+00 5.236314e-06 ; 0.363010 -5.236314e-06 4.269525e-04 1.367706e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 834 849 - C_Lyso_107 C_Lyso_109 1 3.165941e-03 1.496509e-05 ; 0.409666 1.674428e-01 9.511833e-01 3.666118e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 834 850 - C_Lyso_107 N_Lyso_110 1 1.157782e-03 1.613018e-06 ; 0.334197 2.077566e-01 9.986933e-01 1.757613e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 834 852 - C_Lyso_107 CA_Lyso_110 1 3.142977e-03 1.113150e-05 ; 0.390423 2.218548e-01 9.959451e-01 1.332498e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 834 853 - C_Lyso_107 C_Lyso_110 1 7.153858e-03 4.079314e-05 ; 0.422676 3.136415e-01 5.989655e-01 8.803900e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 834 854 - C_Lyso_107 N_Lyso_111 1 3.610373e-03 9.635465e-06 ; 0.372438 3.381983e-01 9.655710e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 834 856 - C_Lyso_107 CA_Lyso_111 1 1.307810e-02 1.268054e-04 ; 0.461777 3.372031e-01 9.470663e-01 1.499475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 834 857 - C_Lyso_107 CB_Lyso_111 1 8.027088e-03 5.208921e-05 ; 0.431882 3.092489e-01 9.873581e-01 2.414685e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 834 858 - C_Lyso_107 CG1_Lyso_111 1 3.611912e-03 1.702376e-05 ; 0.409468 1.915839e-01 8.691875e-02 2.094995e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 834 859 - C_Lyso_107 CG2_Lyso_111 1 5.104380e-03 2.143953e-05 ; 0.401679 3.038161e-01 9.336760e-01 2.537830e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 834 860 - O_Lyso_107 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 835 - O_Lyso_107 CB_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999970e-01 1.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 835 838 - O_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.861626e-02 6.697217e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 835 839 - O_Lyso_107 CD_Lyso_108 1 0.000000e+00 1.054943e-06 ; 0.317640 -1.054943e-06 4.124250e-05 5.173053e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 835 840 - O_Lyso_107 OE1_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 5.215237e-02 7.638162e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 835 841 - O_Lyso_107 OE2_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 5.215237e-02 7.638162e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 835 842 - O_Lyso_107 C_Lyso_108 1 0.000000e+00 4.333418e-07 ; 0.294941 -4.333418e-07 1.000000e+00 9.806077e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 835 843 - O_Lyso_107 O_Lyso_108 1 0.000000e+00 1.615195e-06 ; 0.329118 -1.615195e-06 9.999998e-01 8.641878e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 835 844 - O_Lyso_107 N_Lyso_109 1 0.000000e+00 1.692869e-06 ; 0.330409 -1.692869e-06 9.986504e-01 5.911609e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 835 845 - O_Lyso_107 CA_Lyso_109 1 0.000000e+00 3.926314e-06 ; 0.354404 -3.926314e-06 9.955974e-01 4.365823e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 835 846 - O_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.913786e-05 ; 0.418830 -2.913786e-05 1.051101e-01 2.343982e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 835 847 - O_Lyso_107 OG1_Lyso_109 1 0.000000e+00 5.351560e-07 ; 0.300174 -5.351560e-07 1.836442e-03 6.654113e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 835 848 - O_Lyso_107 CG2_Lyso_109 1 0.000000e+00 3.406767e-06 ; 0.350237 -3.406767e-06 5.220000e-06 1.488155e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 835 849 - O_Lyso_107 C_Lyso_109 1 1.717635e-03 3.594387e-06 ; 0.357642 2.051999e-01 9.261197e-01 1.712970e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 835 850 - O_Lyso_107 O_Lyso_109 1 2.293904e-03 1.506181e-05 ; 0.432730 8.734000e-02 3.443187e-01 6.300462e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 835 851 - O_Lyso_107 N_Lyso_110 1 3.552282e-04 1.430592e-07 ; 0.271749 2.205155e-01 9.971143e-01 1.369261e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 835 852 - O_Lyso_107 CA_Lyso_110 1 7.891298e-04 6.825033e-07 ; 0.308669 2.281036e-01 9.979030e-01 1.182356e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 835 853 - O_Lyso_107 C_Lyso_110 1 1.660117e-03 2.076561e-06 ; 0.328247 3.317973e-01 9.871976e-01 1.557288e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 835 854 - O_Lyso_107 O_Lyso_110 1 5.536050e-03 3.449906e-05 ; 0.428978 2.220919e-01 5.061791e-01 6.741138e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 835 855 - O_Lyso_107 N_Lyso_111 1 4.309254e-04 1.365576e-07 ; 0.261107 3.399604e-01 9.992299e-01 2.478000e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 835 856 - O_Lyso_107 CA_Lyso_111 1 2.668796e-03 5.237582e-06 ; 0.353836 3.399694e-01 9.994058e-01 2.807725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 835 857 - O_Lyso_107 CB_Lyso_111 1 1.688016e-03 2.116587e-06 ; 0.328380 3.365557e-01 9.997304e-01 1.437680e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 835 858 - O_Lyso_107 CG1_Lyso_111 1 1.016330e-03 1.164330e-06 ; 0.323475 2.217855e-01 1.259087e-01 1.686833e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 835 859 - O_Lyso_107 CG2_Lyso_111 1 1.093353e-03 9.746757e-07 ; 0.310230 3.066201e-01 9.575083e-01 2.464500e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 835 860 - O_Lyso_107 C_Lyso_111 1 0.000000e+00 9.693585e-07 ; 0.315409 -9.693585e-07 4.307225e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 835 861 - O_Lyso_107 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 862 - O_Lyso_107 N_Lyso_112 1 0.000000e+00 7.629904e-07 ; 0.309179 -7.629904e-07 2.724500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 835 863 - O_Lyso_107 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 867 - O_Lyso_107 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 871 - O_Lyso_107 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 882 - O_Lyso_107 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 889 - O_Lyso_107 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 894 - O_Lyso_107 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 897 - O_Lyso_107 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 903 - O_Lyso_107 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 911 - O_Lyso_107 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 922 - O_Lyso_107 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 930 - O_Lyso_107 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 938 - O_Lyso_107 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 944 - O_Lyso_107 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 947 - O_Lyso_107 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 953 - O_Lyso_107 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 956 - O_Lyso_107 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 965 - O_Lyso_107 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 976 - O_Lyso_107 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 990 - O_Lyso_107 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 995 - O_Lyso_107 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 996 - O_Lyso_107 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 998 - O_Lyso_107 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1004 - O_Lyso_107 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1005 - O_Lyso_107 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1007 - O_Lyso_107 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1012 - O_Lyso_107 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1017 - O_Lyso_107 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1024 - O_Lyso_107 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1029 - O_Lyso_107 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1032 - O_Lyso_107 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1040 - O_Lyso_107 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1045 - O_Lyso_107 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1054 - O_Lyso_107 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1060 - O_Lyso_107 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1071 - O_Lyso_107 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1085 - O_Lyso_107 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1097 - O_Lyso_107 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1102 - O_Lyso_107 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1105 - O_Lyso_107 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1111 - O_Lyso_107 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1114 - O_Lyso_107 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1121 - O_Lyso_107 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1128 - O_Lyso_107 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1133 - O_Lyso_107 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1136 - O_Lyso_107 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1147 - O_Lyso_107 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1152 - O_Lyso_107 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1161 - O_Lyso_107 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1172 - O_Lyso_107 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1179 - O_Lyso_107 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1187 - O_Lyso_107 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1194 - O_Lyso_107 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1201 - O_Lyso_107 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1206 - O_Lyso_107 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1217 - O_Lyso_107 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1224 - O_Lyso_107 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1228 - O_Lyso_107 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1235 - O_Lyso_107 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1249 - O_Lyso_107 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1254 - O_Lyso_107 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1255 - O_Lyso_107 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1257 - O_Lyso_107 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1262 - O_Lyso_107 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 835 1274 - O_Lyso_107 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1283 - O_Lyso_107 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 835 1284 - N_Lyso_108 CD_Lyso_108 1 0.000000e+00 7.136172e-07 ; 0.307460 -7.136172e-07 7.352535e-01 6.984131e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 836 840 - N_Lyso_108 OE1_Lyso_108 1 6.006030e-05 1.233646e-08 ; 0.242904 7.310120e-02 1.758812e-01 4.245005e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 836 841 - N_Lyso_108 OE2_Lyso_108 1 6.006030e-05 1.233646e-08 ; 0.242904 7.310120e-02 1.758812e-01 4.245005e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 836 842 - N_Lyso_108 CA_Lyso_109 1 0.000000e+00 5.253607e-06 ; 0.363110 -5.253607e-06 1.000000e+00 9.999736e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 836 846 - N_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.260331e-05 ; 0.390577 -1.260331e-05 9.028987e-01 3.448081e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 836 847 - N_Lyso_108 OG1_Lyso_109 1 0.000000e+00 1.713635e-06 ; 0.330745 -1.713635e-06 2.089392e-02 4.362763e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 836 848 - N_Lyso_108 CG2_Lyso_109 1 0.000000e+00 2.492083e-06 ; 0.341230 -2.492083e-06 5.326125e-04 1.032933e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 836 849 - N_Lyso_108 C_Lyso_109 1 1.746994e-03 8.685754e-06 ; 0.413129 8.784461e-02 2.802852e-01 5.078676e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 836 850 - N_Lyso_108 N_Lyso_110 1 2.057132e-03 5.751005e-06 ; 0.375330 1.839588e-01 7.575654e-01 2.117797e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 836 852 - N_Lyso_108 CA_Lyso_110 1 5.130110e-03 3.698651e-05 ; 0.439528 1.778894e-01 1.794853e-01 5.646107e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 836 853 - N_Lyso_108 CA_Lyso_111 1 6.864474e-03 8.017042e-05 ; 0.476323 1.469401e-01 2.342097e-02 2.049875e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 836 857 - N_Lyso_108 CB_Lyso_111 1 1.078459e-02 9.906596e-05 ; 0.457636 2.935099e-01 4.829690e-01 1.604065e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 836 858 - N_Lyso_108 CG1_Lyso_111 1 2.578286e-03 1.183990e-05 ; 0.407696 1.403634e-01 2.868103e-02 1.871640e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 836 859 - N_Lyso_108 CG2_Lyso_111 1 3.910101e-03 1.853554e-05 ; 0.409861 2.062105e-01 1.560878e-01 2.830850e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 836 860 - CA_Lyso_108 OE1_Lyso_108 1 0.000000e+00 3.170878e-06 ; 0.348149 -3.170878e-06 9.796104e-01 9.785452e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 837 841 - CA_Lyso_108 OE2_Lyso_108 1 0.000000e+00 3.170878e-06 ; 0.348149 -3.170878e-06 9.796104e-01 9.785452e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 837 842 - CA_Lyso_108 CB_Lyso_109 1 0.000000e+00 8.268686e-05 ; 0.456863 -8.268686e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 837 847 - CA_Lyso_108 OG1_Lyso_109 1 0.000000e+00 9.273285e-06 ; 0.380717 -9.273285e-06 9.203178e-01 7.542117e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 837 848 - CA_Lyso_108 CG2_Lyso_109 1 0.000000e+00 5.187311e-05 ; 0.439452 -5.187311e-05 4.964298e-01 7.398700e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 837 849 - CA_Lyso_108 C_Lyso_109 1 0.000000e+00 1.137130e-05 ; 0.387244 -1.137130e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 837 850 - CA_Lyso_108 O_Lyso_109 1 0.000000e+00 7.289706e-05 ; 0.452091 -7.289706e-05 2.459116e-02 6.228825e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 837 851 - CA_Lyso_108 N_Lyso_110 1 0.000000e+00 5.954715e-06 ; 0.366920 -5.954715e-06 9.999982e-01 5.885974e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 837 852 - CA_Lyso_108 CA_Lyso_110 1 0.000000e+00 2.298899e-05 ; 0.410639 -2.298899e-05 9.995738e-01 3.646758e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 837 853 - CA_Lyso_108 C_Lyso_110 1 9.420254e-03 1.270390e-04 ; 0.487879 1.746338e-01 6.497412e-01 2.177480e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 837 854 - CA_Lyso_108 N_Lyso_111 1 5.517222e-03 2.912635e-05 ; 0.417280 2.612732e-01 9.987249e-01 6.208520e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 837 856 - CA_Lyso_108 CA_Lyso_111 1 9.403659e-03 1.049039e-04 ; 0.472697 2.107376e-01 9.998045e-01 1.660472e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 837 857 - CA_Lyso_108 CB_Lyso_111 1 4.222239e-03 2.637643e-05 ; 0.429153 1.689700e-01 9.999939e-01 3.741466e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 837 858 - CA_Lyso_108 CG1_Lyso_111 1 2.905887e-03 1.339249e-05 ; 0.407941 1.576290e-01 4.199318e-01 1.958836e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 837 859 - CA_Lyso_108 CG2_Lyso_111 1 2.373250e-03 8.521554e-06 ; 0.391317 1.652373e-01 9.353050e-01 3.762882e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 837 860 - CA_Lyso_108 C_Lyso_111 1 1.513849e-02 2.213397e-04 ; 0.494496 2.588486e-01 2.063833e-01 6.069050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 837 861 - CA_Lyso_108 N_Lyso_112 1 1.213743e-02 1.103234e-04 ; 0.456832 3.338300e-01 8.869397e-01 2.501350e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 837 863 - CA_Lyso_108 CA_Lyso_112 1 2.595445e-02 6.525825e-04 ; 0.541257 2.580645e-01 9.655420e-01 6.388672e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 837 864 - CA_Lyso_108 CB_Lyso_112 1 1.322101e-02 1.897152e-04 ; 0.492954 2.303387e-01 9.249831e-01 1.049345e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 837 865 - CB_Lyso_108 CA_Lyso_109 1 0.000000e+00 2.144392e-05 ; 0.408265 -2.144392e-05 1.000000e+00 9.999990e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 838 846 - CB_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.713152e-05 ; 0.400697 -1.713152e-05 9.996518e-01 8.722105e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 838 847 - CB_Lyso_108 OG1_Lyso_109 1 1.869328e-03 9.807470e-06 ; 0.416849 8.907460e-02 2.974341e-01 5.262036e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 838 848 - CB_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.290678e-05 ; 0.391353 -1.290678e-05 4.131091e-01 1.330506e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 838 849 - CB_Lyso_108 C_Lyso_109 1 0.000000e+00 7.558340e-05 ; 0.453456 -7.558340e-05 6.029591e-02 6.442294e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 838 850 - CB_Lyso_108 N_Lyso_110 1 0.000000e+00 5.492947e-06 ; 0.364460 -5.492947e-06 9.723750e-05 2.252993e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 838 852 - CB_Lyso_108 CA_Lyso_111 1 0.000000e+00 5.549271e-05 ; 0.441930 -5.549271e-05 1.560521e-02 1.323237e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 838 857 - CB_Lyso_108 CB_Lyso_111 1 9.900340e-03 1.832686e-04 ; 0.514327 1.337064e-01 3.368884e-01 2.502262e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 838 858 - CB_Lyso_108 CG1_Lyso_111 1 0.000000e+00 3.036367e-05 ; 0.420271 -3.036367e-05 3.281236e-02 1.427922e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 838 859 - CB_Lyso_108 CG2_Lyso_111 1 0.000000e+00 5.570397e-05 ; 0.442069 -5.570397e-05 7.508622e-02 2.750474e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 838 860 - CB_Lyso_108 N_Lyso_112 1 0.000000e+00 7.168335e-06 ; 0.372636 -7.168335e-06 2.517500e-06 4.955725e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 838 863 - CB_Lyso_108 CA_Lyso_112 1 0.000000e+00 2.531872e-05 ; 0.413955 -2.531872e-05 7.267950e-04 1.308075e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 838 864 - CB_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 3.195916e-02 1.680099e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 838 865 - CG_Lyso_108 O_Lyso_108 1 0.000000e+00 7.623650e-06 ; 0.374553 -7.623650e-06 9.674510e-01 9.712413e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 839 844 - CG_Lyso_108 N_Lyso_109 1 0.000000e+00 2.601421e-06 ; 0.342453 -2.601421e-06 9.999723e-01 9.865004e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 839 845 - CG_Lyso_108 CA_Lyso_109 1 0.000000e+00 2.634989e-05 ; 0.415335 -2.634989e-05 8.848127e-01 7.818812e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 839 846 - CG_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.950460e-05 ; 0.405053 -1.950460e-05 4.316146e-01 2.777533e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 839 847 - CG_Lyso_108 OG1_Lyso_109 1 0.000000e+00 1.644577e-06 ; 0.329613 -1.644577e-06 1.530999e-01 4.328221e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 839 848 - CG_Lyso_108 CG2_Lyso_109 1 0.000000e+00 8.669239e-06 ; 0.378586 -8.669239e-06 1.953269e-01 6.605608e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 839 849 - CG_Lyso_108 C_Lyso_109 1 0.000000e+00 7.647117e-06 ; 0.374649 -7.647117e-06 3.916275e-04 2.853880e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 839 850 - CG_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.787982e-05 ; 0.402127 -1.787982e-05 6.054325e-04 1.329920e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 839 857 - CG_Lyso_108 CB_Lyso_111 1 0.000000e+00 1.195875e-04 ; 0.471130 -1.195875e-04 3.664381e-02 1.826050e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 839 858 - CG_Lyso_108 CG1_Lyso_111 1 0.000000e+00 6.307493e-05 ; 0.446671 -6.307493e-05 1.785831e-02 1.153346e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 839 859 - CG_Lyso_108 CG2_Lyso_111 1 0.000000e+00 3.958136e-05 ; 0.429659 -3.958136e-05 4.486292e-02 2.167591e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 839 860 - CG_Lyso_108 N_Lyso_112 1 0.000000e+00 4.636798e-06 ; 0.359350 -4.636798e-06 2.389450e-04 2.493475e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 839 863 - CG_Lyso_108 CA_Lyso_112 1 0.000000e+00 8.521861e-05 ; 0.458013 -8.521861e-05 2.109681e-02 1.688366e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 839 864 - CG_Lyso_108 CB_Lyso_112 1 4.058594e-03 4.114356e-05 ; 0.465216 1.000897e-01 1.387102e-01 1.980838e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 839 865 - CD_Lyso_108 C_Lyso_108 1 0.000000e+00 1.009312e-06 ; 0.316472 -1.009312e-06 7.226411e-01 7.009715e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 840 843 - CD_Lyso_108 O_Lyso_108 1 0.000000e+00 1.745786e-06 ; 0.331258 -1.745786e-06 4.036719e-02 1.053921e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 840 844 - CD_Lyso_108 N_Lyso_109 1 0.000000e+00 1.508149e-07 ; 0.270108 -1.508149e-07 2.822823e-01 8.876133e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 840 845 - CD_Lyso_108 CA_Lyso_109 1 1.378857e-03 6.674822e-06 ; 0.411295 7.120965e-02 2.184525e-01 5.470033e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 840 846 - CD_Lyso_108 CB_Lyso_109 1 2.542414e-03 1.281382e-05 ; 0.414068 1.261113e-01 1.283141e-01 1.104743e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 840 847 - CD_Lyso_108 OG1_Lyso_109 1 6.027785e-04 5.677159e-07 ; 0.313085 1.600016e-01 6.755628e-02 3.009182e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 840 848 - CD_Lyso_108 CG2_Lyso_109 1 1.252587e-03 3.298851e-06 ; 0.371614 1.189031e-01 9.545784e-02 9.455240e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 840 849 - CD_Lyso_108 CG2_Lyso_111 1 0.000000e+00 7.535757e-06 ; 0.374191 -7.535757e-06 2.170800e-04 1.176320e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 840 860 - CD_Lyso_108 N_Lyso_112 1 0.000000e+00 2.373232e-06 ; 0.339843 -2.373232e-06 3.031750e-05 1.299162e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 840 863 - CD_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.283581e-05 ; 0.391173 -1.283581e-05 1.271075e-04 1.637921e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 840 864 - CD_Lyso_108 CB_Lyso_112 1 0.000000e+00 6.410365e-06 ; 0.369182 -6.410365e-06 1.280730e-03 2.354793e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 840 865 -OE1_Lyso_108 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 841 -OE1_Lyso_108 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 842 -OE1_Lyso_108 C_Lyso_108 1 0.000000e+00 1.152234e-07 ; 0.264116 -1.152234e-07 7.662450e-02 3.285686e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 841 843 -OE1_Lyso_108 O_Lyso_108 1 0.000000e+00 2.480289e-06 ; 0.341095 -2.480289e-06 5.040595e-02 1.112691e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 841 844 -OE1_Lyso_108 N_Lyso_109 1 9.538032e-05 2.652962e-08 ; 0.255493 8.572875e-02 6.383604e-02 1.205271e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 841 845 -OE1_Lyso_108 CA_Lyso_109 1 7.653161e-04 1.398031e-06 ; 0.349633 1.047381e-01 5.910978e-02 7.711582e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 841 846 -OE1_Lyso_108 CB_Lyso_109 1 7.521054e-04 1.048853e-06 ; 0.334251 1.348288e-01 5.468082e-02 3.973767e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 841 847 -OE1_Lyso_108 OG1_Lyso_109 1 1.306497e-04 3.112226e-08 ; 0.248978 1.371153e-01 3.842974e-02 2.671317e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 841 848 -OE1_Lyso_108 CG2_Lyso_109 1 4.729974e-04 4.678743e-07 ; 0.315654 1.195441e-01 3.837510e-02 3.754020e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 841 849 -OE1_Lyso_108 C_Lyso_109 1 0.000000e+00 1.594394e-06 ; 0.328763 -1.594394e-06 2.450000e-07 2.274042e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 841 850 -OE1_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 851 -OE1_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 855 -OE1_Lyso_108 CB_Lyso_111 1 0.000000e+00 6.059146e-06 ; 0.367452 -6.059146e-06 2.157500e-05 4.336300e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 841 858 -OE1_Lyso_108 CG2_Lyso_111 1 0.000000e+00 2.646466e-06 ; 0.342943 -2.646466e-06 9.906250e-05 6.584740e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 841 860 -OE1_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 862 -OE1_Lyso_108 N_Lyso_112 1 0.000000e+00 6.408178e-07 ; 0.304716 -6.408178e-07 1.836250e-05 1.168105e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 841 863 -OE1_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.265991e-06 ; 0.363181 -5.265991e-06 5.343250e-05 1.169551e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 841 864 -OE1_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.168875e-06 ; 0.356179 -4.168875e-06 9.787600e-04 1.653725e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 841 865 -OE1_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 867 -OE1_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 871 -OE1_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 882 -OE1_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 889 -OE1_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 894 -OE1_Lyso_108 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 897 -OE1_Lyso_108 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 903 -OE1_Lyso_108 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 911 -OE1_Lyso_108 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 922 -OE1_Lyso_108 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 930 -OE1_Lyso_108 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 938 -OE1_Lyso_108 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 944 -OE1_Lyso_108 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 947 -OE1_Lyso_108 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 953 -OE1_Lyso_108 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 956 -OE1_Lyso_108 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 965 -OE1_Lyso_108 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 976 -OE1_Lyso_108 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 990 -OE1_Lyso_108 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 995 -OE1_Lyso_108 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 996 -OE1_Lyso_108 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 998 -OE1_Lyso_108 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1004 -OE1_Lyso_108 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1005 -OE1_Lyso_108 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1007 -OE1_Lyso_108 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1012 -OE1_Lyso_108 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1017 -OE1_Lyso_108 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1024 -OE1_Lyso_108 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1029 -OE1_Lyso_108 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1032 -OE1_Lyso_108 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1040 -OE1_Lyso_108 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1045 -OE1_Lyso_108 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1054 -OE1_Lyso_108 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1060 -OE1_Lyso_108 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1071 -OE1_Lyso_108 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1085 -OE1_Lyso_108 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1097 -OE1_Lyso_108 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1102 -OE1_Lyso_108 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1105 -OE1_Lyso_108 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1111 -OE1_Lyso_108 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1114 -OE1_Lyso_108 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1121 -OE1_Lyso_108 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1128 -OE1_Lyso_108 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1133 -OE1_Lyso_108 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1136 -OE1_Lyso_108 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1147 -OE1_Lyso_108 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1152 -OE1_Lyso_108 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1161 -OE1_Lyso_108 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1172 -OE1_Lyso_108 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1179 -OE1_Lyso_108 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1187 -OE1_Lyso_108 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1194 -OE1_Lyso_108 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1201 -OE1_Lyso_108 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1206 -OE1_Lyso_108 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1217 -OE1_Lyso_108 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1224 -OE1_Lyso_108 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1228 -OE1_Lyso_108 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1235 -OE1_Lyso_108 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1249 -OE1_Lyso_108 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1254 -OE1_Lyso_108 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1255 -OE1_Lyso_108 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1257 -OE1_Lyso_108 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1262 -OE1_Lyso_108 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 841 1274 -OE1_Lyso_108 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1283 -OE1_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 841 1284 -OE2_Lyso_108 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 842 -OE2_Lyso_108 C_Lyso_108 1 0.000000e+00 1.152234e-07 ; 0.264116 -1.152234e-07 7.662450e-02 3.285686e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 842 843 -OE2_Lyso_108 O_Lyso_108 1 0.000000e+00 2.480289e-06 ; 0.341095 -2.480289e-06 5.040595e-02 1.112691e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 842 844 -OE2_Lyso_108 N_Lyso_109 1 9.538032e-05 2.652962e-08 ; 0.255493 8.572875e-02 6.383604e-02 1.205271e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 842 845 -OE2_Lyso_108 CA_Lyso_109 1 7.653161e-04 1.398031e-06 ; 0.349633 1.047381e-01 5.910978e-02 7.711582e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 842 846 -OE2_Lyso_108 CB_Lyso_109 1 7.521054e-04 1.048853e-06 ; 0.334251 1.348288e-01 5.468082e-02 3.973767e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 842 847 -OE2_Lyso_108 OG1_Lyso_109 1 1.306497e-04 3.112226e-08 ; 0.248978 1.371153e-01 3.842974e-02 2.671317e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 842 848 -OE2_Lyso_108 CG2_Lyso_109 1 4.729974e-04 4.678743e-07 ; 0.315654 1.195441e-01 3.837510e-02 3.754020e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 842 849 -OE2_Lyso_108 C_Lyso_109 1 0.000000e+00 1.594394e-06 ; 0.328763 -1.594394e-06 2.450000e-07 2.274042e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 842 850 -OE2_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 851 -OE2_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 855 -OE2_Lyso_108 CB_Lyso_111 1 0.000000e+00 6.059146e-06 ; 0.367452 -6.059146e-06 2.157500e-05 4.336300e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 842 858 -OE2_Lyso_108 CG2_Lyso_111 1 0.000000e+00 2.646466e-06 ; 0.342943 -2.646466e-06 9.906250e-05 6.584740e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 842 860 -OE2_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 862 -OE2_Lyso_108 N_Lyso_112 1 0.000000e+00 6.408178e-07 ; 0.304716 -6.408178e-07 1.836250e-05 1.168105e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 842 863 -OE2_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.265991e-06 ; 0.363181 -5.265991e-06 5.343250e-05 1.169551e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 842 864 -OE2_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.168875e-06 ; 0.356179 -4.168875e-06 9.787600e-04 1.653725e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 842 865 -OE2_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 867 -OE2_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 871 -OE2_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 882 -OE2_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 889 -OE2_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 894 -OE2_Lyso_108 O_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 897 -OE2_Lyso_108 O_Lyso_117 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 903 -OE2_Lyso_108 O_Lyso_118 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 911 -OE2_Lyso_108 O_Lyso_119 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 922 -OE2_Lyso_108 O_Lyso_120 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 930 -OE2_Lyso_108 O_Lyso_121 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 938 -OE2_Lyso_108 OE1_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 944 -OE2_Lyso_108 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 947 -OE2_Lyso_108 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 953 -OE2_Lyso_108 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 956 -OE2_Lyso_108 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 965 -OE2_Lyso_108 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 976 -OE2_Lyso_108 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 990 -OE2_Lyso_108 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 995 -OE2_Lyso_108 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 996 -OE2_Lyso_108 O_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 998 -OE2_Lyso_108 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1004 -OE2_Lyso_108 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1005 -OE2_Lyso_108 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1007 -OE2_Lyso_108 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1012 -OE2_Lyso_108 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1017 -OE2_Lyso_108 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1024 -OE2_Lyso_108 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1029 -OE2_Lyso_108 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1032 -OE2_Lyso_108 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1040 -OE2_Lyso_108 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1045 -OE2_Lyso_108 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1054 -OE2_Lyso_108 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1060 -OE2_Lyso_108 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1071 -OE2_Lyso_108 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1085 -OE2_Lyso_108 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1097 -OE2_Lyso_108 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1102 -OE2_Lyso_108 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1105 -OE2_Lyso_108 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1111 -OE2_Lyso_108 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1114 -OE2_Lyso_108 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1121 -OE2_Lyso_108 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1128 -OE2_Lyso_108 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1133 -OE2_Lyso_108 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1136 -OE2_Lyso_108 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1147 -OE2_Lyso_108 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1152 -OE2_Lyso_108 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1161 -OE2_Lyso_108 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1172 -OE2_Lyso_108 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1179 -OE2_Lyso_108 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1187 -OE2_Lyso_108 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1194 -OE2_Lyso_108 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1201 -OE2_Lyso_108 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1206 -OE2_Lyso_108 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1217 -OE2_Lyso_108 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1224 -OE2_Lyso_108 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1228 -OE2_Lyso_108 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1235 -OE2_Lyso_108 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1249 -OE2_Lyso_108 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1254 -OE2_Lyso_108 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1255 -OE2_Lyso_108 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1257 -OE2_Lyso_108 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1262 -OE2_Lyso_108 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 842 1274 -OE2_Lyso_108 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1283 -OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 842 1284 - C_Lyso_108 OG1_Lyso_109 1 0.000000e+00 4.897131e-06 ; 0.360990 -4.897131e-06 9.974054e-01 8.435323e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 843 848 - C_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.500345e-05 ; 0.396293 -1.500345e-05 9.892940e-01 9.889975e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 843 849 - C_Lyso_108 O_Lyso_109 1 0.000000e+00 7.406956e-06 ; 0.373654 -7.406956e-06 9.986964e-01 9.113109e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 843 851 - C_Lyso_108 N_Lyso_110 1 0.000000e+00 1.656501e-06 ; 0.329812 -1.656501e-06 1.000000e+00 9.906994e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 843 852 - C_Lyso_108 CA_Lyso_110 1 0.000000e+00 3.621837e-06 ; 0.352028 -3.621837e-06 9.999716e-01 7.517314e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 843 853 - C_Lyso_108 C_Lyso_110 1 2.756656e-03 1.298341e-05 ; 0.409419 1.463242e-01 9.688914e-01 5.630718e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 843 854 - C_Lyso_108 N_Lyso_111 1 1.490534e-03 2.682683e-06 ; 0.348769 2.070401e-01 9.991498e-01 1.783087e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 843 856 - C_Lyso_108 CA_Lyso_111 1 4.068367e-03 2.087320e-05 ; 0.415300 1.982400e-01 9.995602e-01 2.116741e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 843 857 - C_Lyso_108 CB_Lyso_111 1 3.291658e-03 1.600014e-05 ; 0.411577 1.692956e-01 9.992072e-01 3.714929e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 843 858 - C_Lyso_108 CG1_Lyso_111 1 0.000000e+00 2.090835e-06 ; 0.336274 -2.090835e-06 6.047144e-02 2.156392e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 843 859 - C_Lyso_108 CG2_Lyso_111 1 1.450561e-03 4.627983e-06 ; 0.383686 1.136632e-01 3.607618e-01 3.956689e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 843 860 - C_Lyso_108 C_Lyso_111 1 7.821408e-03 4.837385e-05 ; 0.428438 3.161544e-01 6.289600e-01 1.500025e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 843 861 - C_Lyso_108 N_Lyso_112 1 3.032656e-03 6.767693e-06 ; 0.361496 3.397392e-01 9.949417e-01 3.756750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 843 863 - C_Lyso_108 CA_Lyso_112 1 8.967865e-03 6.041980e-05 ; 0.434592 3.327659e-01 9.961833e-01 1.542140e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 843 864 - C_Lyso_108 CB_Lyso_112 1 3.482261e-03 1.057908e-05 ; 0.380567 2.865594e-01 9.957960e-01 3.785905e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 843 865 - O_Lyso_108 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 844 - O_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.230997e-05 ; 0.389812 -1.230997e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 844 847 - O_Lyso_108 OG1_Lyso_109 1 0.000000e+00 1.401059e-06 ; 0.325241 -1.401059e-06 2.132315e-03 6.456613e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 844 848 - O_Lyso_108 CG2_Lyso_109 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.818642e-01 3.429739e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 844 849 - O_Lyso_108 C_Lyso_109 1 0.000000e+00 7.069549e-07 ; 0.307220 -7.069549e-07 9.999951e-01 9.986962e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 844 850 - O_Lyso_108 O_Lyso_109 1 0.000000e+00 3.892451e-06 ; 0.354148 -3.892451e-06 1.000000e+00 9.608547e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 844 851 - O_Lyso_108 N_Lyso_110 1 0.000000e+00 1.755851e-06 ; 0.331416 -1.755851e-06 9.991307e-01 8.603712e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 844 852 - O_Lyso_108 CA_Lyso_110 1 0.000000e+00 2.936224e-06 ; 0.345925 -2.936224e-06 9.642286e-01 5.070092e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 844 853 - O_Lyso_108 C_Lyso_110 1 1.136000e-03 2.332291e-06 ; 0.356506 1.383291e-01 9.162450e-01 6.220414e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 844 854 - O_Lyso_108 O_Lyso_110 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.061563e-01 2.027771e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 844 855 - O_Lyso_108 N_Lyso_111 1 3.440288e-04 1.736140e-07 ; 0.282162 1.704295e-01 9.951872e-01 3.619294e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 844 856 - O_Lyso_108 CA_Lyso_111 1 8.312223e-04 1.078890e-06 ; 0.330276 1.601021e-01 9.989788e-01 4.441100e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 844 857 - O_Lyso_108 CB_Lyso_111 1 7.912203e-04 1.076383e-06 ; 0.332873 1.454013e-01 9.989524e-01 5.910551e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 844 858 - O_Lyso_108 CG1_Lyso_111 1 4.614258e-04 4.906068e-07 ; 0.319476 1.084951e-01 2.395472e-01 2.905009e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 844 859 - O_Lyso_108 CG2_Lyso_111 1 4.023549e-04 3.611297e-07 ; 0.310582 1.120716e-01 4.305100e-01 4.870084e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 844 860 - O_Lyso_108 C_Lyso_111 1 1.586440e-03 2.130285e-06 ; 0.332151 2.953585e-01 9.910022e-01 3.175157e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 844 861 - O_Lyso_108 O_Lyso_111 1 4.684708e-03 3.104710e-05 ; 0.433401 1.767193e-01 5.523809e-01 1.777625e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 844 862 - O_Lyso_108 N_Lyso_112 1 3.537200e-04 9.202261e-08 ; 0.252662 3.399106e-01 9.982631e-01 9.728825e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 844 863 - O_Lyso_108 CA_Lyso_112 1 1.398060e-03 1.835365e-06 ; 0.330902 2.662373e-01 9.985252e-01 5.636107e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 844 864 - O_Lyso_108 CB_Lyso_112 1 5.948213e-04 3.436018e-07 ; 0.288588 2.574290e-01 9.984184e-01 6.688345e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 844 865 - O_Lyso_108 O_Lyso_112 1 0.000000e+00 4.493759e-06 ; 0.358413 -4.493759e-06 5.000500e-05 1.209847e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 844 867 - O_Lyso_108 N_Lyso_113 1 0.000000e+00 5.677634e-07 ; 0.301657 -5.677634e-07 4.011100e-04 2.013025e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 844 868 - O_Lyso_108 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 871 - O_Lyso_108 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 882 - O_Lyso_108 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 889 - O_Lyso_108 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 894 - O_Lyso_108 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 897 - O_Lyso_108 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 903 - O_Lyso_108 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 911 - O_Lyso_108 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 922 - O_Lyso_108 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 930 - O_Lyso_108 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 938 - O_Lyso_108 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 944 - O_Lyso_108 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 947 - O_Lyso_108 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 953 - O_Lyso_108 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 956 - O_Lyso_108 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 965 - O_Lyso_108 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 976 - O_Lyso_108 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 990 - O_Lyso_108 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 995 - O_Lyso_108 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 996 - O_Lyso_108 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 998 - O_Lyso_108 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1004 - O_Lyso_108 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1005 - O_Lyso_108 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1007 - O_Lyso_108 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1012 - O_Lyso_108 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1017 - O_Lyso_108 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1024 - O_Lyso_108 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1029 - O_Lyso_108 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1032 - O_Lyso_108 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1040 - O_Lyso_108 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1045 - O_Lyso_108 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1054 - O_Lyso_108 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1060 - O_Lyso_108 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1071 - O_Lyso_108 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1085 - O_Lyso_108 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1097 - O_Lyso_108 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1102 - O_Lyso_108 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1105 - O_Lyso_108 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1111 - O_Lyso_108 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1114 - O_Lyso_108 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1121 - O_Lyso_108 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1128 - O_Lyso_108 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1133 - O_Lyso_108 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1136 - O_Lyso_108 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1147 - O_Lyso_108 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1152 - O_Lyso_108 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1161 - O_Lyso_108 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1172 - O_Lyso_108 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1179 - O_Lyso_108 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1187 - O_Lyso_108 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1194 - O_Lyso_108 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1201 - O_Lyso_108 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1206 - O_Lyso_108 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1217 - O_Lyso_108 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1224 - O_Lyso_108 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1228 - O_Lyso_108 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1235 - O_Lyso_108 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1249 - O_Lyso_108 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1254 - O_Lyso_108 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1255 - O_Lyso_108 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1257 - O_Lyso_108 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1262 - O_Lyso_108 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 844 1274 - O_Lyso_108 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1283 - O_Lyso_108 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 844 1284 - N_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.374742e-06 ; 0.339861 -2.374742e-06 9.999988e-01 9.582910e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 845 853 - N_Lyso_109 C_Lyso_110 1 2.369857e-03 1.187061e-05 ; 0.413642 1.182800e-01 3.323516e-01 3.332119e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 845 854 - N_Lyso_109 N_Lyso_111 1 3.205477e-03 1.073296e-05 ; 0.386786 2.393348e-01 5.235466e-01 4.986175e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 845 856 - N_Lyso_109 CA_Lyso_111 1 1.191231e-02 1.289420e-04 ; 0.470327 2.751298e-01 3.828327e-01 1.817740e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 845 857 - N_Lyso_109 CB_Lyso_111 1 6.135494e-03 6.797618e-05 ; 0.472155 1.384466e-01 7.936378e-02 5.375732e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 845 858 - N_Lyso_109 CG1_Lyso_111 1 0.000000e+00 2.819560e-06 ; 0.344759 -2.819560e-06 2.087475e-03 2.510970e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 845 859 - N_Lyso_109 CG2_Lyso_111 1 0.000000e+00 1.371529e-05 ; 0.393339 -1.371529e-05 5.488930e-03 8.974355e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 845 860 - N_Lyso_109 N_Lyso_112 1 3.242233e-03 1.232637e-05 ; 0.395062 2.132030e-01 8.495650e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 845 863 - N_Lyso_109 CA_Lyso_112 1 1.279228e-02 1.322372e-04 ; 0.466732 3.093730e-01 5.512569e-01 4.952500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 845 864 - N_Lyso_109 CB_Lyso_112 1 5.869822e-03 2.594054e-05 ; 0.405097 3.320556e-01 8.568595e-01 5.423325e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 845 865 - CA_Lyso_109 C_Lyso_110 1 0.000000e+00 8.529730e-06 ; 0.378075 -8.529730e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 846 854 - CA_Lyso_109 O_Lyso_110 1 0.000000e+00 3.932448e-05 ; 0.429426 -3.932448e-05 2.371749e-01 6.877016e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 846 855 - CA_Lyso_109 N_Lyso_111 1 0.000000e+00 7.040507e-06 ; 0.372078 -7.040507e-06 1.000000e+00 3.353573e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 846 856 - CA_Lyso_109 CA_Lyso_111 1 0.000000e+00 3.554130e-05 ; 0.425822 -3.554130e-05 1.000000e+00 3.361177e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 846 857 - CA_Lyso_109 CB_Lyso_111 1 0.000000e+00 1.083917e-04 ; 0.467286 -1.083917e-04 9.051318e-01 2.482279e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 846 858 - CA_Lyso_109 CG1_Lyso_111 1 0.000000e+00 1.579120e-04 ; 0.482171 -1.579120e-04 1.632841e-02 7.847295e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 846 859 - CA_Lyso_109 CG2_Lyso_111 1 0.000000e+00 2.134513e-04 ; 0.494434 -2.134513e-04 3.654336e-02 1.568878e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 846 860 - CA_Lyso_109 C_Lyso_111 1 7.984232e-03 9.100845e-05 ; 0.474396 1.751155e-01 8.462337e-01 2.809544e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 846 861 - CA_Lyso_109 N_Lyso_112 1 3.625103e-03 1.251124e-05 ; 0.388744 2.625914e-01 9.988879e-01 6.052387e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 846 863 - CA_Lyso_109 CA_Lyso_112 1 5.096696e-03 3.095142e-05 ; 0.427135 2.098152e-01 9.997693e-01 1.690465e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 846 864 - CA_Lyso_109 CB_Lyso_112 1 1.675588e-03 3.329833e-06 ; 0.354576 2.107909e-01 9.997480e-01 1.658658e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 846 865 - CA_Lyso_109 C_Lyso_112 1 1.450165e-02 1.605044e-04 ; 0.472076 3.275576e-01 7.850979e-01 7.500975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 846 866 - CA_Lyso_109 O_Lyso_112 1 0.000000e+00 5.538017e-06 ; 0.364709 -5.538017e-06 1.484475e-04 1.026092e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 846 867 - CA_Lyso_109 N_Lyso_113 1 1.079314e-02 8.977082e-05 ; 0.450123 3.244147e-01 7.385538e-01 1.080515e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 846 868 - CA_Lyso_109 CA_Lyso_113 1 1.689980e-02 3.658683e-04 ; 0.527927 1.951545e-01 2.616350e-01 5.883177e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 846 869 - CB_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.848931e-05 ; 0.418045 -2.848931e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 847 853 - CB_Lyso_109 C_Lyso_110 1 0.000000e+00 4.050993e-05 ; 0.430490 -4.050993e-05 6.714800e-01 7.066110e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 847 854 - CB_Lyso_109 N_Lyso_111 1 0.000000e+00 6.747408e-06 ; 0.370762 -6.747408e-06 3.151907e-03 1.897402e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 847 856 - CB_Lyso_109 CA_Lyso_111 1 0.000000e+00 1.267717e-03 ; 0.573568 -1.267717e-03 5.401177e-03 2.031156e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 847 857 - CB_Lyso_109 CG1_Lyso_111 1 0.000000e+00 4.962134e-05 ; 0.437830 -4.962134e-05 6.090000e-06 5.572923e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 847 859 - CB_Lyso_109 N_Lyso_112 1 0.000000e+00 3.272724e-05 ; 0.422905 -3.272724e-05 3.363328e-02 1.183890e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 847 863 - CB_Lyso_109 CA_Lyso_112 1 1.411094e-02 3.230623e-04 ; 0.532871 1.540868e-01 8.107630e-01 4.051608e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 847 864 - CB_Lyso_109 CB_Lyso_112 1 5.654468e-03 4.619282e-05 ; 0.448777 1.730410e-01 9.127868e-01 3.155255e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 847 865 - CB_Lyso_109 C_Lyso_112 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.076630e-03 2.778780e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 847 866 - CB_Lyso_109 N_Lyso_113 1 3.396575e-03 3.625983e-05 ; 0.469243 7.954202e-02 8.159085e-03 1.737430e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 847 868 - CB_Lyso_109 CA_Lyso_113 1 0.000000e+00 2.291605e-05 ; 0.410530 -2.291605e-05 4.269585e-03 8.708240e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 847 869 -OG1_Lyso_109 O_Lyso_109 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.394844e-01 7.699552e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 848 851 -OG1_Lyso_109 N_Lyso_110 1 0.000000e+00 8.518436e-07 ; 0.312030 -8.518436e-07 6.311669e-01 6.943386e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 848 852 -OG1_Lyso_109 CA_Lyso_110 1 0.000000e+00 4.243974e-06 ; 0.356709 -4.243974e-06 3.946467e-01 3.474731e-01 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 848 853 -OG1_Lyso_109 CA_Lyso_112 1 0.000000e+00 5.860486e-06 ; 0.366433 -5.860486e-06 1.103900e-04 1.207631e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 848 864 -OG1_Lyso_109 CB_Lyso_112 1 0.000000e+00 3.733219e-05 ; 0.427570 -3.733219e-05 7.287545e-03 1.403312e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 848 865 -CG2_Lyso_109 O_Lyso_109 1 0.000000e+00 2.254642e-06 ; 0.338394 -2.254642e-06 9.923248e-01 9.168144e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 849 851 -CG2_Lyso_109 N_Lyso_110 1 0.000000e+00 1.419134e-05 ; 0.394459 -1.419134e-05 9.822895e-01 9.590393e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 849 852 -CG2_Lyso_109 CA_Lyso_110 1 0.000000e+00 3.203272e-05 ; 0.422149 -3.203272e-05 4.876518e-01 4.328470e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 849 853 -CG2_Lyso_109 N_Lyso_112 1 0.000000e+00 6.218350e-06 ; 0.368247 -6.218350e-06 1.000000e-06 4.346002e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 849 863 -CG2_Lyso_109 CA_Lyso_112 1 6.316440e-03 1.060632e-04 ; 0.506037 9.404166e-02 1.193910e-01 1.917731e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 849 864 -CG2_Lyso_109 CB_Lyso_112 1 4.114099e-03 2.443624e-05 ; 0.425559 1.731630e-01 4.387453e-01 1.513028e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 849 865 -CG2_Lyso_109 C_Lyso_112 1 0.000000e+00 4.960536e-06 ; 0.361377 -4.960536e-06 1.460415e-03 2.027197e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 849 866 -CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 8.982498e-06 ; 0.379708 -8.982498e-06 4.022157e-03 5.447432e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 849 869 - C_Lyso_109 O_Lyso_110 1 0.000000e+00 5.102016e-06 ; 0.362225 -5.102016e-06 9.995685e-01 8.737127e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 850 855 - C_Lyso_109 N_Lyso_111 1 0.000000e+00 1.269207e-06 ; 0.322573 -1.269207e-06 9.999873e-01 9.322285e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 850 856 - C_Lyso_109 CA_Lyso_111 1 0.000000e+00 4.910202e-06 ; 0.361070 -4.910202e-06 9.999953e-01 6.649576e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 850 857 - C_Lyso_109 CB_Lyso_111 1 0.000000e+00 2.520266e-05 ; 0.413797 -2.520266e-05 7.270270e-01 2.211535e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 850 858 - C_Lyso_109 CG1_Lyso_111 1 0.000000e+00 3.205007e-06 ; 0.348460 -3.205007e-06 1.479962e-03 5.463413e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 850 859 - C_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.763358e-06 ; 0.353154 -3.763358e-06 2.351665e-03 1.195607e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 850 860 - C_Lyso_109 C_Lyso_111 1 2.678973e-03 1.145793e-05 ; 0.402893 1.565924e-01 9.562750e-01 4.551525e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 850 861 - C_Lyso_109 O_Lyso_111 1 0.000000e+00 1.590156e-06 ; 0.328690 -1.590156e-06 2.550000e-07 3.523082e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 850 862 - C_Lyso_109 N_Lyso_112 1 1.402478e-03 2.132712e-06 ; 0.339109 2.305686e-01 9.985354e-01 1.127734e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 850 863 - C_Lyso_109 CA_Lyso_112 1 3.362285e-03 1.291462e-05 ; 0.395738 2.188403e-01 9.995849e-01 1.418105e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 850 864 - C_Lyso_109 CB_Lyso_112 1 2.213867e-03 5.565290e-06 ; 0.368742 2.201685e-01 9.958963e-01 1.376848e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 850 865 - C_Lyso_109 C_Lyso_112 1 6.870650e-03 3.621746e-05 ; 0.417177 3.258499e-01 7.594556e-01 5.753900e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 850 866 - C_Lyso_109 O_Lyso_112 1 0.000000e+00 1.477166e-06 ; 0.326677 -1.477166e-06 7.430000e-06 1.253495e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 850 867 - C_Lyso_109 N_Lyso_113 1 3.501542e-03 9.104864e-06 ; 0.370825 3.366552e-01 9.370285e-01 8.787975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 850 868 - C_Lyso_109 CA_Lyso_113 1 9.018240e-03 7.362411e-05 ; 0.448728 2.761618e-01 6.511824e-01 3.030472e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 850 869 - O_Lyso_109 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 851 - O_Lyso_109 C_Lyso_110 1 0.000000e+00 2.936870e-07 ; 0.285533 -2.936870e-07 9.999956e-01 9.974523e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 851 854 - O_Lyso_109 O_Lyso_110 1 0.000000e+00 1.969957e-06 ; 0.334609 -1.969957e-06 1.000000e+00 9.608821e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 851 855 - O_Lyso_109 N_Lyso_111 1 0.000000e+00 1.242212e-06 ; 0.321995 -1.242212e-06 9.944783e-01 4.715104e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 851 856 - O_Lyso_109 CA_Lyso_111 1 0.000000e+00 2.759210e-06 ; 0.344138 -2.759210e-06 9.781157e-01 2.679420e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 851 857 - O_Lyso_109 CB_Lyso_111 1 0.000000e+00 4.328411e-05 ; 0.432873 -4.328411e-05 9.212280e-03 7.270359e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 851 858 - O_Lyso_109 CG1_Lyso_111 1 0.000000e+00 2.284906e-06 ; 0.338771 -2.284906e-06 1.217075e-04 3.258341e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 851 859 - O_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.377772e-06 ; 0.349987 -3.377772e-06 8.119250e-05 6.007669e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 851 860 - O_Lyso_109 C_Lyso_111 1 1.464492e-03 2.969753e-06 ; 0.355772 1.805483e-01 7.980704e-01 2.384002e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 851 861 - O_Lyso_109 O_Lyso_111 1 0.000000e+00 4.614060e-05 ; 0.435185 -4.614060e-05 4.355543e-01 1.586945e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 851 862 - O_Lyso_109 N_Lyso_112 1 5.608576e-04 3.468935e-07 ; 0.291893 2.266987e-01 9.806056e-01 1.194039e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 851 863 - O_Lyso_109 CA_Lyso_112 1 1.067343e-03 1.418127e-06 ; 0.331565 2.008319e-01 9.976237e-01 2.008800e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 851 864 - O_Lyso_109 CB_Lyso_112 1 8.673252e-04 9.121918e-07 ; 0.318897 2.061663e-01 9.864136e-01 1.790522e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 851 865 - O_Lyso_109 C_Lyso_112 1 1.510572e-03 1.864625e-06 ; 0.327523 3.059368e-01 9.649231e-01 2.516805e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 851 866 - O_Lyso_109 O_Lyso_112 1 3.663620e-03 1.848355e-05 ; 0.414139 1.815413e-01 6.415301e-01 1.879737e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 851 867 - O_Lyso_109 N_Lyso_113 1 4.619458e-04 1.667392e-07 ; 0.266834 3.199517e-01 9.878987e-01 1.962065e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 851 868 - O_Lyso_109 CA_Lyso_113 1 1.823479e-03 3.048472e-06 ; 0.344506 2.726839e-01 9.655199e-01 4.807727e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 851 869 - O_Lyso_109 C_Lyso_113 1 0.000000e+00 1.223663e-06 ; 0.321592 -1.223663e-06 5.639000e-05 3.166825e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 851 870 - O_Lyso_109 O_Lyso_113 1 0.000000e+00 6.065503e-06 ; 0.367484 -6.065503e-06 3.267500e-06 2.806817e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 851 871 - O_Lyso_109 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 882 - O_Lyso_109 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 889 - O_Lyso_109 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 894 - O_Lyso_109 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 897 - O_Lyso_109 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 903 - O_Lyso_109 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 911 - O_Lyso_109 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 922 - O_Lyso_109 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 930 - O_Lyso_109 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 938 - O_Lyso_109 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 944 - O_Lyso_109 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 947 - O_Lyso_109 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 953 - O_Lyso_109 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 956 - O_Lyso_109 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 965 - O_Lyso_109 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 976 - O_Lyso_109 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 990 - O_Lyso_109 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 995 - O_Lyso_109 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 996 - O_Lyso_109 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 998 - O_Lyso_109 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1004 - O_Lyso_109 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1005 - O_Lyso_109 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1007 - O_Lyso_109 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1012 - O_Lyso_109 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1017 - O_Lyso_109 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1024 - O_Lyso_109 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1029 - O_Lyso_109 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1032 - O_Lyso_109 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1040 - O_Lyso_109 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1045 - O_Lyso_109 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1054 - O_Lyso_109 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1060 - O_Lyso_109 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1071 - O_Lyso_109 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1085 - O_Lyso_109 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1097 - O_Lyso_109 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1102 - O_Lyso_109 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1105 - O_Lyso_109 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1111 - O_Lyso_109 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1114 - O_Lyso_109 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1121 - O_Lyso_109 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1128 - O_Lyso_109 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1133 - O_Lyso_109 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1136 - O_Lyso_109 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1147 - O_Lyso_109 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1152 - O_Lyso_109 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1161 - O_Lyso_109 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1172 - O_Lyso_109 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1179 - O_Lyso_109 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1187 - O_Lyso_109 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1194 - O_Lyso_109 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1201 - O_Lyso_109 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1206 - O_Lyso_109 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1217 - O_Lyso_109 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1224 - O_Lyso_109 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1228 - O_Lyso_109 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1235 - O_Lyso_109 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1249 - O_Lyso_109 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1254 - O_Lyso_109 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1255 - O_Lyso_109 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1257 - O_Lyso_109 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1262 - O_Lyso_109 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 851 1274 - O_Lyso_109 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1283 - O_Lyso_109 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 851 1284 - N_Lyso_110 CA_Lyso_111 1 0.000000e+00 5.005762e-06 ; 0.361651 -5.005762e-06 1.000000e+00 9.998415e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 852 857 - N_Lyso_110 CB_Lyso_111 1 0.000000e+00 1.529408e-05 ; 0.396927 -1.529408e-05 9.362703e-01 3.222761e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 852 858 - N_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.062935e-06 ; 0.335898 -2.062935e-06 1.071065e-03 7.706371e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 852 859 - N_Lyso_110 CG2_Lyso_111 1 0.000000e+00 4.080040e-05 ; 0.430747 -4.080040e-05 5.896953e-03 1.783518e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 852 860 - N_Lyso_110 C_Lyso_111 1 2.260850e-03 1.079801e-05 ; 0.410373 1.183423e-01 5.284037e-01 5.291306e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 852 861 - N_Lyso_110 N_Lyso_112 1 2.651104e-03 7.920906e-06 ; 0.379511 2.218292e-01 7.843216e-01 1.049885e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 852 863 - N_Lyso_110 CA_Lyso_112 1 1.043651e-02 1.006828e-04 ; 0.461388 2.704550e-01 7.649073e-01 3.977502e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 852 864 - N_Lyso_110 CB_Lyso_112 1 5.601217e-03 3.786761e-05 ; 0.434841 2.071271e-01 1.004260e-01 1.789177e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 852 865 - N_Lyso_110 C_Lyso_112 1 0.000000e+00 2.182493e-06 ; 0.337478 -2.182493e-06 6.995750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 852 866 - N_Lyso_110 N_Lyso_113 1 1.977802e-03 7.602535e-06 ; 0.395788 1.286314e-01 1.640543e-02 6.321200e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 852 868 - CA_Lyso_110 CB_Lyso_111 1 0.000000e+00 4.739649e-05 ; 0.436160 -4.739649e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 853 858 - CA_Lyso_110 CG1_Lyso_111 1 0.000000e+00 5.813304e-05 ; 0.443645 -5.813304e-05 9.946012e-02 5.200080e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 853 859 - CA_Lyso_110 CG2_Lyso_111 1 0.000000e+00 2.885421e-05 ; 0.418489 -2.885421e-05 9.469074e-01 8.188679e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 853 860 - CA_Lyso_110 C_Lyso_111 1 0.000000e+00 4.892344e-06 ; 0.360961 -4.892344e-06 1.000000e+00 9.999731e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 861 - CA_Lyso_110 O_Lyso_111 1 0.000000e+00 2.089702e-06 ; 0.336259 -2.089702e-06 1.084992e-03 4.835006e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 853 862 - CA_Lyso_110 N_Lyso_112 1 0.000000e+00 3.892359e-06 ; 0.354148 -3.892359e-06 9.994421e-01 2.903098e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 853 863 - CA_Lyso_110 CA_Lyso_112 1 0.000000e+00 2.244904e-05 ; 0.409826 -2.244904e-05 9.969588e-01 2.601566e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 853 864 - CA_Lyso_110 CB_Lyso_112 1 0.000000e+00 2.065589e-05 ; 0.406993 -2.065589e-05 9.204274e-02 4.979894e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 853 865 - CA_Lyso_110 C_Lyso_112 1 4.020335e-03 4.147462e-05 ; 0.466573 9.742761e-02 8.490419e-02 1.276882e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 866 - CA_Lyso_110 N_Lyso_113 1 3.838725e-03 1.803051e-05 ; 0.409233 2.043177e-01 8.580478e-01 1.614521e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 853 868 - CA_Lyso_110 CA_Lyso_113 1 7.590735e-03 7.577568e-05 ; 0.464025 1.900981e-01 8.111623e-01 2.012449e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 853 869 - CA_Lyso_110 C_Lyso_113 1 0.000000e+00 7.428377e-06 ; 0.373744 -7.428377e-06 9.295925e-04 2.913485e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 870 - CA_Lyso_110 N_Lyso_114 1 0.000000e+00 4.344371e-06 ; 0.357405 -4.344371e-06 4.043025e-04 1.224625e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 853 872 - CA_Lyso_110 CA_Lyso_114 1 0.000000e+00 4.094212e-05 ; 0.430871 -4.094212e-05 3.703675e-04 2.468952e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 853 873 - CA_Lyso_110 CB_Lyso_114 1 0.000000e+00 1.681865e-05 ; 0.400082 -1.681865e-05 7.448825e-04 3.657750e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 853 874 - CA_Lyso_110 CD1_Lyso_114 1 4.404861e-03 3.251831e-05 ; 0.441265 1.491683e-01 2.665092e-02 1.465490e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 876 - CA_Lyso_110 CD2_Lyso_114 1 4.404861e-03 3.251831e-05 ; 0.441265 1.491683e-01 2.665092e-02 1.465490e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 877 - CA_Lyso_110 CE1_Lyso_114 1 5.232764e-03 3.679440e-05 ; 0.437699 1.860461e-01 9.715577e-02 2.607985e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 878 - CA_Lyso_110 CE2_Lyso_114 1 5.232764e-03 3.679440e-05 ; 0.437699 1.860461e-01 9.715577e-02 2.607985e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 879 - CA_Lyso_110 CZ_Lyso_114 1 3.925507e-03 2.704650e-05 ; 0.436217 1.424362e-01 2.145702e-02 1.339050e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 853 880 - CA_Lyso_110 NH1_Lyso_137 1 0.000000e+00 5.847085e-06 ; 0.366363 -5.847085e-06 2.710000e-05 9.625750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 853 1068 - CA_Lyso_110 NH2_Lyso_137 1 0.000000e+00 5.847085e-06 ; 0.366363 -5.847085e-06 2.710000e-05 9.625750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 853 1069 - C_Lyso_110 CG1_Lyso_111 1 0.000000e+00 3.990023e-05 ; 0.429947 -3.990023e-05 9.809626e-01 9.872196e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 854 859 - C_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.440817e-05 ; 0.394958 -1.440817e-05 9.998705e-01 9.966754e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 854 860 - C_Lyso_110 O_Lyso_111 1 0.000000e+00 4.152760e-06 ; 0.356064 -4.152760e-06 9.989306e-01 9.299770e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 854 862 - C_Lyso_110 N_Lyso_112 1 0.000000e+00 1.605406e-06 ; 0.328952 -1.605406e-06 9.999862e-01 9.818275e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 854 863 - C_Lyso_110 CA_Lyso_112 1 0.000000e+00 6.006319e-06 ; 0.367184 -6.006319e-06 9.999496e-01 8.833205e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 854 864 - C_Lyso_110 CB_Lyso_112 1 0.000000e+00 1.084859e-05 ; 0.385728 -1.084859e-05 2.760091e-01 2.143000e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 854 865 - C_Lyso_110 C_Lyso_112 1 3.043191e-03 1.526581e-05 ; 0.413744 1.516626e-01 7.707349e-01 4.037482e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 866 - C_Lyso_110 N_Lyso_113 1 1.100184e-03 1.646041e-06 ; 0.338191 1.838358e-01 9.701264e-01 2.718509e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 854 868 - C_Lyso_110 CA_Lyso_113 1 3.561619e-03 1.589504e-05 ; 0.405760 1.995139e-01 9.268092e-01 1.914656e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 854 869 - C_Lyso_110 C_Lyso_113 1 4.819085e-03 3.010756e-05 ; 0.429159 1.928384e-01 5.717644e-02 6.950850e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 870 - C_Lyso_110 N_Lyso_114 1 2.835531e-03 1.040658e-05 ; 0.392746 1.931526e-01 5.752688e-02 2.376500e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 854 872 - C_Lyso_110 CA_Lyso_114 1 6.850951e-03 7.679052e-05 ; 0.473071 1.528038e-01 2.624967e-02 2.585050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 854 873 - C_Lyso_110 CB_Lyso_114 1 3.675891e-03 2.353060e-05 ; 0.430902 1.435596e-01 2.193092e-02 6.378700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 854 874 - C_Lyso_110 CG_Lyso_114 1 3.025294e-03 1.308020e-05 ; 0.403622 1.749286e-01 4.036157e-02 3.395400e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 875 - C_Lyso_110 CD1_Lyso_114 1 3.352562e-03 9.535786e-06 ; 0.376412 2.946709e-01 4.141853e-01 6.957325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 876 - C_Lyso_110 CD2_Lyso_114 1 3.352562e-03 9.535786e-06 ; 0.376412 2.946709e-01 4.141853e-01 6.957325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 877 - C_Lyso_110 CE1_Lyso_114 1 3.111935e-03 8.243665e-06 ; 0.371976 2.936842e-01 4.063144e-01 7.734375e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 878 - C_Lyso_110 CE2_Lyso_114 1 3.111935e-03 8.243665e-06 ; 0.371976 2.936842e-01 4.063144e-01 7.734375e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 879 - C_Lyso_110 CZ_Lyso_114 1 3.155580e-03 1.091506e-05 ; 0.388888 2.280720e-01 1.134399e-01 9.804650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 854 880 - O_Lyso_110 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 855 - O_Lyso_110 CB_Lyso_111 1 0.000000e+00 2.701332e-05 ; 0.416196 -2.701332e-05 1.000000e+00 9.999980e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 855 858 - O_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.497272e-05 ; 0.413481 -2.497272e-05 4.480734e-02 3.350816e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 855 859 - O_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.294765e-05 ; 0.391456 -1.294765e-05 4.055675e-01 4.239501e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 855 860 - O_Lyso_110 C_Lyso_111 1 0.000000e+00 5.439271e-07 ; 0.300581 -5.439271e-07 1.000000e+00 9.944215e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 861 - O_Lyso_110 O_Lyso_111 1 0.000000e+00 1.990159e-06 ; 0.334894 -1.990159e-06 9.999950e-01 9.436532e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 855 862 - O_Lyso_110 N_Lyso_112 1 0.000000e+00 2.140404e-06 ; 0.336931 -2.140404e-06 9.614891e-01 7.906881e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 855 863 - O_Lyso_110 CA_Lyso_112 1 0.000000e+00 5.684593e-06 ; 0.365504 -5.684593e-06 9.047050e-01 6.165720e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 855 864 - O_Lyso_110 CB_Lyso_112 1 0.000000e+00 1.607263e-06 ; 0.328983 -1.607263e-06 3.848860e-03 2.248186e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 855 865 - O_Lyso_110 C_Lyso_112 1 1.696672e-03 4.082573e-06 ; 0.366063 1.762795e-01 6.514577e-01 2.114474e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 866 - O_Lyso_110 O_Lyso_112 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.978539e-02 8.162769e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 855 867 - O_Lyso_110 N_Lyso_113 1 3.066105e-04 1.201702e-07 ; 0.270521 1.955768e-01 9.206332e-01 2.053225e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 855 868 - O_Lyso_110 CA_Lyso_113 1 8.091581e-04 8.005838e-07 ; 0.315667 2.044561e-01 9.225244e-01 1.731179e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 855 869 - O_Lyso_110 C_Lyso_113 1 2.461215e-03 4.818536e-06 ; 0.353694 3.142853e-01 6.065107e-01 1.330028e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 870 - O_Lyso_110 O_Lyso_113 1 3.105719e-03 1.872922e-05 ; 0.426638 1.287493e-01 1.212623e-01 9.918257e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 855 871 - O_Lyso_110 N_Lyso_114 1 9.005853e-04 6.523661e-07 ; 0.299682 3.108124e-01 5.669050e-01 6.729300e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 855 872 - O_Lyso_110 CA_Lyso_114 1 5.284402e-03 2.542408e-05 ; 0.410874 2.745912e-01 2.802987e-01 1.068735e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 855 873 - O_Lyso_110 CB_Lyso_114 1 1.850096e-03 4.164222e-06 ; 0.362012 2.054919e-01 1.257365e-01 2.312477e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 855 874 - O_Lyso_110 CG_Lyso_114 1 1.692522e-03 2.441671e-06 ; 0.336144 2.933062e-01 4.033385e-01 1.166087e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 875 - O_Lyso_110 CD1_Lyso_114 1 8.283157e-04 5.631219e-07 ; 0.296529 3.045996e-01 5.023920e-01 1.341222e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 876 - O_Lyso_110 CD2_Lyso_114 1 8.283157e-04 5.631219e-07 ; 0.296529 3.045996e-01 5.023920e-01 1.341222e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 877 - O_Lyso_110 CE1_Lyso_114 1 8.159609e-04 5.485517e-07 ; 0.295977 3.034319e-01 4.911128e-01 1.291487e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 878 - O_Lyso_110 CE2_Lyso_114 1 8.159609e-04 5.485517e-07 ; 0.295977 3.034319e-01 4.911128e-01 1.291487e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 879 - O_Lyso_110 CZ_Lyso_114 1 1.430426e-03 1.770771e-06 ; 0.327680 2.888739e-01 3.700315e-01 5.075375e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 855 880 - O_Lyso_110 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 882 - O_Lyso_110 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 889 - O_Lyso_110 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 894 - O_Lyso_110 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 897 - O_Lyso_110 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 903 - O_Lyso_110 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 911 - O_Lyso_110 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 922 - O_Lyso_110 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 930 - O_Lyso_110 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 938 - O_Lyso_110 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 944 - O_Lyso_110 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 947 - O_Lyso_110 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 953 - O_Lyso_110 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 956 - O_Lyso_110 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 965 - O_Lyso_110 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 976 - O_Lyso_110 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 990 - O_Lyso_110 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 995 - O_Lyso_110 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 996 - O_Lyso_110 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 998 - O_Lyso_110 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1004 - O_Lyso_110 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1005 - O_Lyso_110 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1007 - O_Lyso_110 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1012 - O_Lyso_110 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1017 - O_Lyso_110 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1024 - O_Lyso_110 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1029 - O_Lyso_110 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1032 - O_Lyso_110 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1040 - O_Lyso_110 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1045 - O_Lyso_110 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1054 - O_Lyso_110 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1060 - O_Lyso_110 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1071 - O_Lyso_110 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1085 - O_Lyso_110 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1097 - O_Lyso_110 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1102 - O_Lyso_110 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1105 - O_Lyso_110 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1111 - O_Lyso_110 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1114 - O_Lyso_110 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1121 - O_Lyso_110 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1128 - O_Lyso_110 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1133 - O_Lyso_110 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1136 - O_Lyso_110 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1147 - O_Lyso_110 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1152 - O_Lyso_110 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1161 - O_Lyso_110 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1172 - O_Lyso_110 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1179 - O_Lyso_110 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1187 - O_Lyso_110 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1194 - O_Lyso_110 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1201 - O_Lyso_110 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1206 - O_Lyso_110 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1217 - O_Lyso_110 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1224 - O_Lyso_110 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1228 - O_Lyso_110 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1235 - O_Lyso_110 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1249 - O_Lyso_110 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1254 - O_Lyso_110 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1255 - O_Lyso_110 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1257 - O_Lyso_110 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1262 - O_Lyso_110 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 855 1274 - O_Lyso_110 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1283 - O_Lyso_110 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 855 1284 - N_Lyso_111 CA_Lyso_112 1 0.000000e+00 4.275654e-06 ; 0.356930 -4.275654e-06 9.999968e-01 9.999921e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 856 864 - N_Lyso_111 CB_Lyso_112 1 0.000000e+00 4.042896e-06 ; 0.355269 -4.042896e-06 4.236793e-01 1.756643e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 856 865 - N_Lyso_111 C_Lyso_112 1 1.781345e-03 9.045328e-06 ; 0.414584 8.770244e-02 2.109895e-01 3.833644e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 866 - N_Lyso_111 N_Lyso_113 1 2.165426e-03 6.350450e-06 ; 0.378335 1.845960e-01 7.499426e-01 2.070668e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 856 868 - N_Lyso_111 CA_Lyso_113 1 5.531510e-03 4.253951e-05 ; 0.444281 1.798188e-01 8.020286e-02 2.430057e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 856 869 - N_Lyso_111 N_Lyso_114 1 0.000000e+00 9.553220e-07 ; 0.315026 -9.553220e-07 7.348000e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 856 872 - N_Lyso_111 CB_Lyso_114 1 2.063106e-03 1.303845e-05 ; 0.429982 8.161259e-02 6.575255e-03 1.280000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 856 874 - N_Lyso_111 CD1_Lyso_114 1 3.687772e-03 1.286694e-05 ; 0.389450 2.642365e-01 2.291795e-01 5.167550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 876 - N_Lyso_111 CD2_Lyso_114 1 3.687772e-03 1.286694e-05 ; 0.389450 2.642365e-01 2.291795e-01 5.167550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 877 - N_Lyso_111 CE1_Lyso_114 1 3.015272e-03 9.117228e-06 ; 0.380268 2.493046e-01 1.714255e-01 6.005150e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 878 - N_Lyso_111 CE2_Lyso_114 1 3.015272e-03 9.117228e-06 ; 0.380268 2.493046e-01 1.714255e-01 6.005150e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 879 - N_Lyso_111 CZ_Lyso_114 1 1.218353e-03 3.980769e-06 ; 0.385211 9.322223e-02 8.240552e-03 4.999850e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 856 880 - CA_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.895402e-05 ; 0.429088 -3.895402e-05 1.000000e+00 9.999847e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 865 - CA_Lyso_111 C_Lyso_112 1 0.000000e+00 9.748680e-06 ; 0.382307 -9.748680e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 866 - CA_Lyso_111 O_Lyso_112 1 0.000000e+00 3.937728e-06 ; 0.354490 -3.937728e-06 3.842087e-03 6.048855e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 857 867 - CA_Lyso_111 N_Lyso_113 1 0.000000e+00 3.530598e-06 ; 0.351280 -3.530598e-06 1.000000e+00 4.673301e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 857 868 - CA_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.576538e-05 ; 0.397932 -1.576538e-05 9.998619e-01 2.840630e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 857 869 - CA_Lyso_111 C_Lyso_113 1 1.108839e-02 1.517638e-04 ; 0.489084 2.025392e-01 4.627947e-01 9.014477e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 870 - CA_Lyso_111 N_Lyso_114 1 7.312422e-03 4.719145e-05 ; 0.431486 2.832691e-01 9.762043e-01 3.956645e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 857 872 - CA_Lyso_111 CA_Lyso_114 1 1.464144e-02 2.471781e-04 ; 0.506490 2.168192e-01 9.955479e-01 1.468991e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 857 873 - CA_Lyso_111 CB_Lyso_114 1 7.650738e-03 6.732576e-05 ; 0.454373 2.173529e-01 9.955362e-01 1.453808e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 857 874 - CA_Lyso_111 CG_Lyso_114 1 8.600643e-03 6.071028e-05 ; 0.437981 3.046068e-01 9.695187e-01 2.595047e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 875 - CA_Lyso_111 CD1_Lyso_114 1 1.473623e-03 2.394531e-06 ; 0.342878 2.267213e-01 5.273328e-01 6.418272e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 876 - CA_Lyso_111 CD2_Lyso_114 1 1.473623e-03 2.394531e-06 ; 0.342878 2.267213e-01 5.273328e-01 6.418272e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 877 - CA_Lyso_111 CE1_Lyso_114 1 2.246072e-03 5.521607e-06 ; 0.367373 2.284135e-01 4.990924e-01 5.877920e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 878 - CA_Lyso_111 CE2_Lyso_114 1 2.246072e-03 5.521607e-06 ; 0.367373 2.284135e-01 4.990924e-01 5.877920e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 879 - CA_Lyso_111 CZ_Lyso_114 1 8.369579e-03 7.461851e-05 ; 0.455362 2.346933e-01 3.657998e-01 3.812882e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 880 - CA_Lyso_111 C_Lyso_114 1 6.127014e-03 6.972331e-05 ; 0.474265 1.346046e-01 1.842600e-02 1.206472e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 857 881 - CA_Lyso_111 N_Lyso_115 1 3.540661e-03 3.343451e-05 ; 0.459747 9.373758e-02 8.323547e-03 4.025000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 857 883 - CA_Lyso_111 CA_Lyso_115 1 8.544474e-03 2.226219e-04 ; 0.544478 8.198660e-02 1.300857e-02 2.641502e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 857 884 - CA_Lyso_111 CB_Lyso_115 1 0.000000e+00 1.760292e-04 ; 0.486555 -1.760292e-04 6.206917e-03 9.287625e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 857 885 - CA_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.382269e-05 ; 0.393595 -1.382269e-05 1.328892e-03 9.412820e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 887 - CA_Lyso_111 CB_Lyso_118 1 0.000000e+00 4.200573e-05 ; 0.431793 -4.200573e-05 1.617400e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 857 906 - CA_Lyso_111 CG_Lyso_118 1 3.224587e-02 7.843055e-04 ; 0.538272 3.314384e-01 8.466373e-01 9.953250e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 857 907 - CA_Lyso_111 CD1_Lyso_118 1 1.470699e-02 1.643297e-04 ; 0.472823 3.290574e-01 8.083309e-01 7.504625e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 908 - CA_Lyso_111 CD2_Lyso_118 1 1.863877e-02 2.961437e-04 ; 0.501396 2.932729e-01 4.030779e-01 2.500375e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 909 - CA_Lyso_111 CD1_Lyso_133 1 0.000000e+00 4.578092e-05 ; 0.434901 -4.578092e-05 2.900000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 1037 - CA_Lyso_111 CD2_Lyso_133 1 0.000000e+00 3.410180e-05 ; 0.424357 -3.410180e-05 7.500500e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 857 1038 - CB_Lyso_111 CA_Lyso_112 1 0.000000e+00 5.074161e-05 ; 0.438646 -5.074161e-05 9.999979e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 858 864 - CB_Lyso_111 CB_Lyso_112 1 0.000000e+00 2.230825e-05 ; 0.409611 -2.230825e-05 9.938222e-01 7.684244e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 865 - CB_Lyso_111 C_Lyso_112 1 0.000000e+00 4.653429e-05 ; 0.435493 -4.653429e-05 6.204948e-01 7.579564e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 866 - CB_Lyso_111 N_Lyso_113 1 0.000000e+00 1.062516e-04 ; 0.466510 -1.062516e-04 4.440005e-02 2.332253e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 858 868 - CB_Lyso_111 CA_Lyso_113 1 0.000000e+00 4.704250e-05 ; 0.435887 -4.704250e-05 2.868000e-05 1.830526e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 858 869 - CB_Lyso_111 N_Lyso_114 1 0.000000e+00 1.130312e-06 ; 0.319472 -1.130312e-06 3.465097e-03 5.468795e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 858 872 - CB_Lyso_111 CA_Lyso_114 1 0.000000e+00 1.075290e-04 ; 0.466975 -1.075290e-04 7.015054e-02 2.225342e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 858 873 - CB_Lyso_111 CB_Lyso_114 1 1.090757e-02 2.010633e-04 ; 0.513966 1.479323e-01 3.721353e-01 2.096086e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 858 874 - CB_Lyso_111 CG_Lyso_114 1 7.594258e-03 1.002333e-04 ; 0.486132 1.438463e-01 1.088866e-01 6.640320e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 875 - CB_Lyso_111 CD1_Lyso_114 1 4.263213e-03 2.407387e-05 ; 0.421989 1.887419e-01 4.538493e-01 1.156065e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 876 - CB_Lyso_111 CD2_Lyso_114 1 4.263213e-03 2.407387e-05 ; 0.421989 1.887419e-01 4.538493e-01 1.156065e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 877 - CB_Lyso_111 CE1_Lyso_114 1 4.701428e-03 3.298327e-05 ; 0.437533 1.675351e-01 3.130417e-01 1.204382e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 878 - CB_Lyso_111 CE2_Lyso_114 1 4.701428e-03 3.298327e-05 ; 0.437533 1.675351e-01 3.130417e-01 1.204382e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 879 - CB_Lyso_111 CZ_Lyso_114 1 0.000000e+00 5.727089e-05 ; 0.443093 -5.727089e-05 1.609513e-02 1.031283e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 880 - CB_Lyso_111 C_Lyso_114 1 0.000000e+00 1.842361e-05 ; 0.403133 -1.842361e-05 2.700875e-04 4.104372e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 858 881 - CB_Lyso_111 N_Lyso_115 1 0.000000e+00 1.058019e-05 ; 0.384924 -1.058019e-05 9.762750e-05 8.346275e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 858 883 - CB_Lyso_111 CA_Lyso_115 1 0.000000e+00 2.207879e-05 ; 0.409259 -2.207879e-05 3.099175e-03 1.258362e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 858 884 - CB_Lyso_111 CB_Lyso_115 1 0.000000e+00 3.883692e-05 ; 0.428980 -3.883692e-05 1.212645e-03 2.391832e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 858 885 - CB_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.499658e-06 ; 0.351023 -3.499658e-06 7.739800e-04 7.447282e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 858 886 - CB_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.140726e-05 ; 0.408207 -2.140726e-05 3.743700e-04 2.566663e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 887 - CB_Lyso_111 CB_Lyso_118 1 0.000000e+00 3.435451e-05 ; 0.424618 -3.435451e-05 7.931775e-04 6.857100e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 858 906 - CB_Lyso_111 CG_Lyso_118 1 2.976325e-02 7.188825e-04 ; 0.537646 3.080654e-01 7.125780e-01 1.783255e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 858 907 - CB_Lyso_111 CD1_Lyso_118 1 8.010090e-03 5.525399e-05 ; 0.436303 2.903028e-01 5.514208e-01 1.949260e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 908 - CB_Lyso_111 CD2_Lyso_118 1 1.618347e-02 2.067103e-04 ; 0.483484 3.167532e-01 6.363270e-01 1.340515e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 909 - CB_Lyso_111 CD1_Lyso_133 1 0.000000e+00 3.773481e-05 ; 0.427952 -3.773481e-05 2.726750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 1037 - CB_Lyso_111 CD2_Lyso_133 1 0.000000e+00 3.323783e-05 ; 0.423451 -3.323783e-05 9.541000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 858 1038 -CG1_Lyso_111 O_Lyso_111 1 0.000000e+00 2.576678e-06 ; 0.342180 -2.576678e-06 9.988364e-01 9.295988e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 859 862 -CG1_Lyso_111 N_Lyso_112 1 0.000000e+00 5.739682e-06 ; 0.365797 -5.739682e-06 9.965995e-01 9.838834e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 859 863 -CG1_Lyso_111 CA_Lyso_112 1 0.000000e+00 3.501995e-05 ; 0.425298 -3.501995e-05 9.316087e-01 7.684566e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 864 -CG1_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.172167e-05 ; 0.421806 -3.172167e-05 8.507800e-02 1.263554e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 865 -CG1_Lyso_111 C_Lyso_112 1 0.000000e+00 6.860395e-06 ; 0.371275 -6.860395e-06 1.178350e-04 3.512725e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 866 -CG1_Lyso_111 CA_Lyso_114 1 0.000000e+00 2.304705e-04 ; 0.497605 -2.304705e-04 1.248688e-02 2.071684e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 873 -CG1_Lyso_111 CB_Lyso_114 1 6.286934e-03 7.116419e-05 ; 0.473846 1.388534e-01 2.727289e-01 1.832785e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 859 874 -CG1_Lyso_111 CG_Lyso_114 1 3.101461e-03 2.534993e-05 ; 0.448816 9.486282e-02 3.984465e-02 6.298707e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 875 -CG1_Lyso_111 CD1_Lyso_114 1 2.581600e-03 9.880684e-06 ; 0.395503 1.686285e-01 2.952586e-01 1.112068e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 876 -CG1_Lyso_111 CD2_Lyso_114 1 2.581600e-03 9.880684e-06 ; 0.395503 1.686285e-01 2.952586e-01 1.112068e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 877 -CG1_Lyso_111 CE1_Lyso_114 1 2.280687e-03 1.125698e-05 ; 0.412629 1.155179e-01 1.112939e-01 1.177389e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 878 -CG1_Lyso_111 CE2_Lyso_114 1 2.280687e-03 1.125698e-05 ; 0.412629 1.155179e-01 1.112939e-01 1.177389e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 879 -CG1_Lyso_111 CZ_Lyso_114 1 0.000000e+00 5.934560e-06 ; 0.366817 -5.934560e-06 8.492300e-04 1.025578e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 859 880 -CG1_Lyso_111 CA_Lyso_115 1 0.000000e+00 3.606980e-05 ; 0.426346 -3.606980e-05 2.150000e-06 1.118191e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 884 -CG1_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.253004e-06 ; 0.348891 -3.253004e-06 2.178750e-05 6.708362e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 859 886 -CG1_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.546189e-05 ; 0.397288 -1.546189e-05 5.782750e-05 2.165874e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 887 -CG1_Lyso_111 CA_Lyso_118 1 0.000000e+00 3.870517e-05 ; 0.428859 -3.870517e-05 2.081000e-05 3.385675e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 905 -CG1_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.378483e-05 ; 0.393505 -1.378483e-05 3.665525e-04 4.998200e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 859 906 -CG1_Lyso_111 CG_Lyso_118 1 1.058611e-02 8.802376e-05 ; 0.450102 3.182826e-01 8.557881e-01 1.755750e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 907 -CG1_Lyso_111 CD1_Lyso_118 1 4.975430e-03 2.100242e-05 ; 0.402013 2.946674e-01 6.708560e-01 2.178497e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 908 -CG1_Lyso_111 CD2_Lyso_118 1 4.177514e-03 1.314017e-05 ; 0.382778 3.320281e-01 8.564005e-01 1.000385e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 909 -CG1_Lyso_111 CD1_Lyso_121 1 0.000000e+00 1.395229e-05 ; 0.393901 -1.395229e-05 2.184250e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 935 -CG1_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.626423e-05 ; 0.426537 -3.626423e-05 4.107000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 859 1036 -CG1_Lyso_111 CD1_Lyso_133 1 0.000000e+00 1.123196e-05 ; 0.386846 -1.123196e-05 1.770175e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 1037 -CG1_Lyso_111 CD2_Lyso_133 1 0.000000e+00 1.070241e-05 ; 0.385292 -1.070241e-05 2.660175e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 859 1038 -CG2_Lyso_111 O_Lyso_111 1 0.000000e+00 9.372461e-06 ; 0.381055 -9.372461e-06 8.948926e-01 9.637254e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 860 862 -CG2_Lyso_111 N_Lyso_112 1 0.000000e+00 7.164582e-06 ; 0.372620 -7.164582e-06 9.971796e-01 9.512069e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 860 863 -CG2_Lyso_111 CA_Lyso_112 1 0.000000e+00 5.503219e-05 ; 0.441623 -5.503219e-05 2.845266e-01 5.908758e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 864 -CG2_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.344025e-05 ; 0.423665 -3.344025e-05 4.881630e-02 9.094850e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 865 -CG2_Lyso_111 CA_Lyso_114 1 0.000000e+00 8.896918e-06 ; 0.379405 -8.896918e-06 4.482650e-03 1.243143e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 873 -CG2_Lyso_111 CB_Lyso_114 1 0.000000e+00 4.218399e-05 ; 0.431946 -4.218399e-05 2.383269e-02 9.811647e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 860 874 -CG2_Lyso_111 CG_Lyso_114 1 0.000000e+00 7.525112e-05 ; 0.453290 -7.525112e-05 7.968797e-03 3.906632e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 875 -CG2_Lyso_111 CD1_Lyso_114 1 3.251427e-03 1.487498e-05 ; 0.407440 1.776772e-01 1.805923e-01 5.704422e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 876 -CG2_Lyso_111 CD2_Lyso_114 1 3.251427e-03 1.487498e-05 ; 0.407440 1.776772e-01 1.805923e-01 5.704422e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 877 -CG2_Lyso_111 CE1_Lyso_114 1 2.865694e-03 1.230915e-05 ; 0.403181 1.667906e-01 1.697790e-01 6.627252e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 878 -CG2_Lyso_111 CE2_Lyso_114 1 2.865694e-03 1.230915e-05 ; 0.403181 1.667906e-01 1.697790e-01 6.627252e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 879 -CG2_Lyso_111 CZ_Lyso_114 1 0.000000e+00 8.681218e-05 ; 0.458721 -8.681218e-05 5.582330e-03 6.238347e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 860 880 -CG2_Lyso_111 N_Lyso_115 1 0.000000e+00 4.494834e-06 ; 0.358420 -4.494834e-06 2.565000e-05 1.749815e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 860 883 -CG2_Lyso_111 CA_Lyso_115 1 0.000000e+00 2.503781e-05 ; 0.413571 -2.503781e-05 5.014000e-05 9.902770e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 884 -CG2_Lyso_111 CB_Lyso_115 1 0.000000e+00 2.890449e-05 ; 0.418550 -2.890449e-05 4.997000e-05 1.482236e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 885 -CG2_Lyso_111 OG1_Lyso_115 1 0.000000e+00 4.684209e-06 ; 0.359655 -4.684209e-06 4.997250e-05 6.398852e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 860 886 -CG2_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.276741e-05 ; 0.410308 -2.276741e-05 4.999250e-05 1.340609e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 887 -CG2_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.695759e-05 ; 0.400357 -1.695759e-05 5.933750e-05 7.503125e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 860 906 -CG2_Lyso_111 CG_Lyso_118 1 6.591926e-03 6.808554e-05 ; 0.466667 1.595548e-01 4.532927e-02 2.036738e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 907 -CG2_Lyso_111 CD1_Lyso_118 1 1.558867e-03 3.673281e-06 ; 0.364788 1.653879e-01 4.901509e-02 1.966190e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 908 -CG2_Lyso_111 CD2_Lyso_118 1 3.085793e-03 1.364787e-05 ; 0.405150 1.744251e-01 4.545068e-02 1.529385e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 909 -CG2_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.671023e-05 ; 0.426972 -3.671023e-05 3.627250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 860 1036 -CG2_Lyso_111 CD1_Lyso_133 1 0.000000e+00 1.205795e-05 ; 0.389140 -1.205795e-05 9.377750e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 1037 -CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 1.096985e-05 ; 0.386085 -1.096985e-05 2.165575e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 860 1038 - C_Lyso_111 O_Lyso_112 1 0.000000e+00 1.076970e-05 ; 0.385493 -1.076970e-05 9.953357e-01 8.391462e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 861 867 - C_Lyso_111 N_Lyso_113 1 0.000000e+00 7.176535e-07 ; 0.307605 -7.176535e-07 1.000000e+00 9.175245e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 861 868 - C_Lyso_111 CA_Lyso_113 1 0.000000e+00 2.281594e-06 ; 0.338730 -2.281594e-06 9.999974e-01 5.098253e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 861 869 - C_Lyso_111 C_Lyso_113 1 3.665652e-03 1.804044e-05 ; 0.412429 1.862068e-01 9.646061e-01 2.581246e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 870 - C_Lyso_111 N_Lyso_114 1 1.667416e-03 2.955063e-06 ; 0.347873 2.352130e-01 9.994185e-01 1.031261e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 861 872 - C_Lyso_111 CA_Lyso_114 1 5.708456e-03 3.730115e-05 ; 0.432382 2.184012e-01 9.987289e-01 1.429040e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 861 873 - C_Lyso_111 CB_Lyso_114 1 4.684431e-03 2.401666e-05 ; 0.415250 2.284237e-01 9.897886e-01 1.165466e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 861 874 - C_Lyso_111 CG_Lyso_114 1 6.642944e-03 3.528903e-05 ; 0.417715 3.126234e-01 5.872240e-01 1.192455e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 875 - C_Lyso_111 CD1_Lyso_114 1 2.294464e-03 5.280788e-06 ; 0.363359 2.492319e-01 4.788899e-01 3.762412e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 876 - C_Lyso_111 CD2_Lyso_114 1 2.294464e-03 5.280788e-06 ; 0.363359 2.492319e-01 4.788899e-01 3.762412e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 877 - C_Lyso_111 CE1_Lyso_114 1 4.243629e-03 2.077824e-05 ; 0.412077 2.166736e-01 2.018894e-01 2.987447e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 878 - C_Lyso_111 CE2_Lyso_114 1 4.243629e-03 2.077824e-05 ; 0.412077 2.166736e-01 2.018894e-01 2.987447e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 879 - C_Lyso_111 CZ_Lyso_114 1 0.000000e+00 2.736437e-06 ; 0.343900 -2.736437e-06 9.653750e-04 1.370987e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 880 - C_Lyso_111 C_Lyso_114 1 3.040947e-03 1.532406e-05 ; 0.414058 1.508634e-01 2.527769e-02 5.316500e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 861 881 - C_Lyso_111 N_Lyso_115 1 1.687992e-03 5.138561e-06 ; 0.380696 1.386243e-01 1.992407e-02 6.746500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 861 883 - C_Lyso_111 CA_Lyso_115 1 5.041209e-03 4.450378e-05 ; 0.454615 1.427620e-01 2.159338e-02 8.385150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 861 884 - C_Lyso_111 CB_Lyso_115 1 3.573465e-03 2.974875e-05 ; 0.450191 1.073125e-01 1.580300e-02 1.961025e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 861 885 - C_Lyso_111 OG1_Lyso_115 1 7.242554e-04 1.157367e-06 ; 0.341924 1.133058e-01 1.217763e-02 9.693100e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 861 886 - C_Lyso_111 CB_Lyso_118 1 0.000000e+00 8.607610e-06 ; 0.378361 -8.607610e-06 1.253150e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 861 906 - C_Lyso_111 CG_Lyso_118 1 1.021630e-02 7.745667e-05 ; 0.443228 3.368747e-01 9.410379e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 861 907 - C_Lyso_111 CD1_Lyso_118 1 3.726891e-03 1.025806e-05 ; 0.374357 3.385073e-01 9.713902e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 861 908 - C_Lyso_111 CD2_Lyso_118 1 6.343888e-03 3.329915e-05 ; 0.416882 3.021467e-01 4.789920e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 861 909 - O_Lyso_111 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 862 - O_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999900e-01 9.993355e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 862 865 - O_Lyso_111 C_Lyso_112 1 0.000000e+00 4.376109e-07 ; 0.295183 -4.376109e-07 1.000000e+00 9.842077e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 866 - O_Lyso_111 O_Lyso_112 1 0.000000e+00 7.050456e-06 ; 0.372122 -7.050456e-06 9.999931e-01 8.618252e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 862 867 - O_Lyso_111 N_Lyso_113 1 0.000000e+00 4.913545e-07 ; 0.298046 -4.913545e-07 9.999991e-01 5.796916e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 862 868 - O_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.279359e-06 ; 0.322787 -1.279359e-06 9.992320e-01 2.856002e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 862 869 - O_Lyso_111 C_Lyso_113 1 1.276924e-03 2.255274e-06 ; 0.347674 1.807469e-01 9.891461e-01 2.943395e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 870 - O_Lyso_111 O_Lyso_113 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.304283e-01 1.332610e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 862 871 - O_Lyso_111 N_Lyso_114 1 2.615035e-04 8.161800e-08 ; 0.260446 2.094639e-01 9.998805e-01 1.702240e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 862 872 - O_Lyso_111 CA_Lyso_114 1 9.850632e-04 1.278962e-06 ; 0.330293 1.896751e-01 9.999430e-01 2.501293e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 862 873 - O_Lyso_111 CB_Lyso_114 1 7.247715e-04 6.550703e-07 ; 0.310943 2.004723e-01 9.997546e-01 2.027219e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 862 874 - O_Lyso_111 CG_Lyso_114 1 1.571688e-03 2.259325e-06 ; 0.335945 2.733341e-01 9.451502e-01 4.647165e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 875 - O_Lyso_111 CD1_Lyso_114 1 5.912240e-04 3.941542e-07 ; 0.295565 2.217063e-01 4.873983e-01 6.539880e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 876 - O_Lyso_111 CD2_Lyso_114 1 5.912240e-04 3.941542e-07 ; 0.295565 2.217063e-01 4.873983e-01 6.539880e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 877 - O_Lyso_111 CE1_Lyso_114 1 1.854584e-03 4.787372e-06 ; 0.370375 1.796122e-01 1.666223e-01 5.068792e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 878 - O_Lyso_111 CE2_Lyso_114 1 1.854584e-03 4.787372e-06 ; 0.370375 1.796122e-01 1.666223e-01 5.068792e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 879 - O_Lyso_111 CZ_Lyso_114 1 0.000000e+00 1.129290e-06 ; 0.319448 -1.129290e-06 2.898450e-04 3.250687e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 880 - O_Lyso_111 C_Lyso_114 1 1.670652e-03 2.692041e-06 ; 0.342399 2.591971e-01 5.630132e-01 3.644122e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 862 881 - O_Lyso_111 O_Lyso_114 1 2.970638e-03 1.208944e-05 ; 0.399570 1.824876e-01 7.220789e-01 2.077172e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 862 882 - O_Lyso_111 N_Lyso_115 1 2.500614e-04 9.465499e-08 ; 0.268957 1.651542e-01 3.337519e-02 1.068542e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 862 883 - O_Lyso_111 CA_Lyso_115 1 8.098650e-04 1.411578e-06 ; 0.346909 1.161610e-01 3.191008e-02 3.333845e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 862 884 - O_Lyso_111 CB_Lyso_115 1 7.172636e-04 1.491932e-06 ; 0.357282 8.620821e-02 2.415625e-02 4.518552e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 862 885 - O_Lyso_111 OG1_Lyso_115 1 8.841251e-05 2.738277e-08 ; 0.260112 7.136578e-02 1.704891e-02 4.256092e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 862 886 - O_Lyso_111 CG2_Lyso_115 1 0.000000e+00 9.409042e-07 ; 0.314627 -9.409042e-07 5.157145e-03 5.323642e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 862 887 - O_Lyso_111 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 889 - O_Lyso_111 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 894 - O_Lyso_111 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 897 - O_Lyso_111 OG_Lyso_117 1 0.000000e+00 5.952969e-07 ; 0.302850 -5.952969e-07 1.979250e-05 2.478525e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 862 901 - O_Lyso_111 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 903 - O_Lyso_111 CG_Lyso_118 1 2.890401e-03 6.161621e-06 ; 0.358748 3.389700e-01 9.801712e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 862 907 - O_Lyso_111 CD1_Lyso_118 1 1.144803e-03 9.662036e-07 ; 0.307414 3.391043e-01 9.827327e-01 8.150000e-07 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 862 908 - O_Lyso_111 CD2_Lyso_118 1 2.126880e-03 3.561933e-06 ; 0.344607 3.174975e-01 6.456037e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 862 909 - O_Lyso_111 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 911 - O_Lyso_111 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 922 - O_Lyso_111 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 930 - O_Lyso_111 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 938 - O_Lyso_111 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 944 - O_Lyso_111 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 947 - O_Lyso_111 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 953 - O_Lyso_111 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 956 - O_Lyso_111 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 965 - O_Lyso_111 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 976 - O_Lyso_111 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 990 - O_Lyso_111 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 995 - O_Lyso_111 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 996 - O_Lyso_111 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 998 - O_Lyso_111 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1004 - O_Lyso_111 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1005 - O_Lyso_111 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1007 - O_Lyso_111 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1012 - O_Lyso_111 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1017 - O_Lyso_111 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1024 - O_Lyso_111 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1029 - O_Lyso_111 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1032 - O_Lyso_111 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1040 - O_Lyso_111 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1045 - O_Lyso_111 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1054 - O_Lyso_111 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1060 - O_Lyso_111 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1071 - O_Lyso_111 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1085 - O_Lyso_111 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1097 - O_Lyso_111 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1102 - O_Lyso_111 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1105 - O_Lyso_111 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1111 - O_Lyso_111 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1114 - O_Lyso_111 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1121 - O_Lyso_111 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1128 - O_Lyso_111 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1133 - O_Lyso_111 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1136 - O_Lyso_111 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1147 - O_Lyso_111 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1152 - O_Lyso_111 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1161 - O_Lyso_111 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1172 - O_Lyso_111 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1179 - O_Lyso_111 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1187 - O_Lyso_111 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1194 - O_Lyso_111 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1201 - O_Lyso_111 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1206 - O_Lyso_111 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1217 - O_Lyso_111 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1224 - O_Lyso_111 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1228 - O_Lyso_111 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1235 - O_Lyso_111 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1249 - O_Lyso_111 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1254 - O_Lyso_111 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1255 - O_Lyso_111 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1257 - O_Lyso_111 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1262 - O_Lyso_111 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 862 1274 - O_Lyso_111 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1283 - O_Lyso_111 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 862 1284 - N_Lyso_112 CA_Lyso_113 1 0.000000e+00 2.844180e-06 ; 0.345008 -2.844180e-06 9.999939e-01 9.482345e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 863 869 - N_Lyso_112 C_Lyso_113 1 0.000000e+00 2.065664e-06 ; 0.335935 -2.065664e-06 5.547086e-02 3.951680e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 863 870 - N_Lyso_112 N_Lyso_114 1 2.422869e-03 8.648153e-06 ; 0.390930 1.696979e-01 4.223146e-01 1.557879e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 863 872 - N_Lyso_112 CA_Lyso_114 1 5.754159e-03 6.510338e-05 ; 0.473809 1.271453e-01 8.096084e-02 6.831727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 863 873 - N_Lyso_112 CB_Lyso_114 1 0.000000e+00 5.078845e-06 ; 0.362088 -5.078845e-06 2.552725e-04 3.181795e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 863 874 - N_Lyso_112 CD1_Lyso_114 1 0.000000e+00 2.251297e-06 ; 0.338353 -2.251297e-06 9.578250e-05 2.489650e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 863 876 - N_Lyso_112 CD2_Lyso_114 1 0.000000e+00 2.251297e-06 ; 0.338353 -2.251297e-06 9.578250e-05 2.489650e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 863 877 - N_Lyso_112 CE1_Lyso_114 1 0.000000e+00 2.786113e-06 ; 0.344416 -2.786113e-06 6.175000e-06 1.673805e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 863 878 - N_Lyso_112 CE2_Lyso_114 1 0.000000e+00 2.786113e-06 ; 0.344416 -2.786113e-06 6.175000e-06 1.673805e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 863 879 - N_Lyso_112 N_Lyso_115 1 0.000000e+00 1.232673e-06 ; 0.321789 -1.232673e-06 9.043750e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 863 883 - N_Lyso_112 CB_Lyso_115 1 3.138784e-03 2.829253e-05 ; 0.456196 8.705445e-02 7.309190e-03 1.342270e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 863 885 - N_Lyso_112 OG1_Lyso_115 1 8.167109e-04 1.585990e-06 ; 0.353215 1.051420e-01 1.039009e-02 4.398150e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 863 886 - N_Lyso_112 CG_Lyso_118 1 1.143072e-02 1.109325e-04 ; 0.461846 2.944616e-01 4.125029e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 863 907 - N_Lyso_112 CD1_Lyso_118 1 3.894511e-03 1.135140e-05 ; 0.377949 3.340383e-01 8.905394e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 863 908 - N_Lyso_112 CD2_Lyso_118 1 2.344393e-03 7.413602e-06 ; 0.383119 1.853410e-01 4.941983e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 863 909 - CA_Lyso_112 C_Lyso_113 1 0.000000e+00 1.153959e-05 ; 0.387718 -1.153959e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 864 870 - CA_Lyso_112 O_Lyso_113 1 0.000000e+00 5.187854e-06 ; 0.362729 -5.187854e-06 1.127642e-03 6.443999e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 864 871 - CA_Lyso_112 N_Lyso_114 1 0.000000e+00 6.616443e-06 ; 0.370157 -6.616443e-06 1.000000e+00 3.758981e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 864 872 - CA_Lyso_112 CA_Lyso_114 1 0.000000e+00 4.716191e-05 ; 0.435979 -4.716191e-05 1.000000e+00 3.784861e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 864 873 - CA_Lyso_112 CB_Lyso_114 1 5.842789e-03 1.184066e-04 ; 0.522147 7.207827e-02 7.953813e-01 1.958271e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 864 874 - CA_Lyso_112 CG_Lyso_114 1 0.000000e+00 1.314410e-05 ; 0.391947 -1.314410e-05 9.467750e-05 4.365605e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 864 875 - CA_Lyso_112 CD1_Lyso_114 1 0.000000e+00 9.903892e-06 ; 0.382810 -9.903892e-06 3.059000e-03 5.284537e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 864 876 - CA_Lyso_112 CD2_Lyso_114 1 0.000000e+00 9.903892e-06 ; 0.382810 -9.903892e-06 3.059000e-03 5.284537e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 864 877 - CA_Lyso_112 C_Lyso_114 1 5.026429e-03 6.649423e-05 ; 0.486318 9.498938e-02 3.925854e-01 6.190799e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 864 881 - CA_Lyso_112 O_Lyso_114 1 0.000000e+00 3.283879e-06 ; 0.349166 -3.283879e-06 9.040550e-04 6.670331e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 864 882 - CA_Lyso_112 N_Lyso_115 1 4.491552e-03 3.382374e-05 ; 0.442729 1.491115e-01 1.557046e-01 8.571390e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 864 883 - CA_Lyso_112 CA_Lyso_115 1 1.521809e-02 3.502946e-04 ; 0.533350 1.652826e-01 6.908542e-01 2.776972e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 864 884 - CA_Lyso_112 CB_Lyso_115 1 4.170178e-03 4.716868e-05 ; 0.473787 9.217122e-02 2.045268e-01 3.406922e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 864 885 - CA_Lyso_112 OG1_Lyso_115 1 0.000000e+00 5.735738e-07 ; 0.301913 -5.735738e-07 5.397178e-02 1.391283e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 864 886 - CA_Lyso_112 CG2_Lyso_115 1 3.994148e-03 2.836502e-05 ; 0.438423 1.406064e-01 4.215520e-01 2.737959e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 864 887 - CA_Lyso_112 CA_Lyso_118 1 0.000000e+00 8.152398e-05 ; 0.456324 -8.152398e-05 2.687150e-04 1.357825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 864 905 - CA_Lyso_112 CB_Lyso_118 1 2.361338e-02 5.017006e-04 ; 0.526277 2.778508e-01 2.986403e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 864 906 - CA_Lyso_112 CG_Lyso_118 1 1.053334e-02 8.209148e-05 ; 0.445269 3.378892e-01 9.597864e-01 6.107750e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 864 907 - CA_Lyso_112 CD1_Lyso_118 1 1.678630e-03 2.082408e-06 ; 0.327795 3.382861e-01 9.672222e-01 8.409825e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 864 908 - CA_Lyso_112 CD2_Lyso_118 1 3.934039e-03 1.180910e-05 ; 0.379807 3.276427e-01 7.863980e-01 7.192425e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 864 909 - CB_Lyso_112 CA_Lyso_113 1 0.000000e+00 1.867453e-05 ; 0.403587 -1.867453e-05 9.999950e-01 1.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 865 869 - CB_Lyso_112 C_Lyso_113 1 0.000000e+00 7.412351e-06 ; 0.373677 -7.412351e-06 2.616500e-05 4.507513e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 865 870 - CB_Lyso_112 N_Lyso_114 1 0.000000e+00 6.311332e-06 ; 0.368703 -6.311332e-06 5.700000e-07 2.016462e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 865 872 - CB_Lyso_112 CA_Lyso_115 1 0.000000e+00 1.666509e-05 ; 0.399777 -1.666509e-05 8.995000e-04 3.010180e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 865 884 - CB_Lyso_112 CB_Lyso_115 1 0.000000e+00 1.820123e-04 ; 0.487912 -1.820123e-04 1.866112e-02 3.071417e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 865 885 - CB_Lyso_112 OG1_Lyso_115 1 0.000000e+00 9.850751e-06 ; 0.382639 -9.850751e-06 1.664995e-02 1.350890e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 865 886 - CB_Lyso_112 CG2_Lyso_115 1 0.000000e+00 3.754509e-05 ; 0.427772 -3.754509e-05 1.040783e-02 2.325935e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 865 887 - CB_Lyso_112 CB_Lyso_118 1 0.000000e+00 1.792598e-05 ; 0.402214 -1.792598e-05 3.403750e-05 5.356675e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 865 906 - CB_Lyso_112 CG_Lyso_118 1 1.754471e-02 3.006547e-04 ; 0.507754 2.559553e-01 1.950925e-01 1.122755e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 865 907 - CB_Lyso_112 CD1_Lyso_118 1 6.341127e-03 3.027393e-05 ; 0.410346 3.320505e-01 8.567748e-01 8.913500e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 865 908 - CB_Lyso_112 CD2_Lyso_118 1 2.213505e-03 7.255679e-06 ; 0.385419 1.688197e-01 3.584085e-02 5.378375e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 865 909 - C_Lyso_112 O_Lyso_113 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.693680e-01 8.735499e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 866 871 - C_Lyso_112 N_Lyso_114 1 0.000000e+00 1.169877e-06 ; 0.320390 -1.169877e-06 1.000000e+00 9.396095e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 866 872 - C_Lyso_112 CA_Lyso_114 1 0.000000e+00 6.552620e-06 ; 0.369858 -6.552620e-06 1.000000e+00 6.735043e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 866 873 - C_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.418444e-05 ; 0.394443 -1.418444e-05 4.738312e-01 1.847545e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 866 874 - C_Lyso_112 CD1_Lyso_114 1 0.000000e+00 3.588845e-06 ; 0.351760 -3.588845e-06 5.233750e-05 4.314172e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 866 876 - C_Lyso_112 CD2_Lyso_114 1 0.000000e+00 3.588845e-06 ; 0.351760 -3.588845e-06 5.233750e-05 4.314172e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 866 877 - C_Lyso_112 C_Lyso_114 1 2.432734e-03 1.280830e-05 ; 0.417093 1.155148e-01 6.817948e-01 7.213216e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 866 881 - C_Lyso_112 O_Lyso_114 1 0.000000e+00 6.757370e-07 ; 0.306066 -6.757370e-07 5.847200e-04 5.779158e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 866 882 - C_Lyso_112 N_Lyso_115 1 2.570135e-03 8.100395e-06 ; 0.382906 2.038664e-01 5.763741e-01 1.094078e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 866 883 - C_Lyso_112 CA_Lyso_115 1 8.123002e-03 7.712126e-05 ; 0.460161 2.138942e-01 8.373787e-01 1.307918e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 866 884 - C_Lyso_112 CB_Lyso_115 1 5.180612e-03 4.095184e-05 ; 0.446322 1.638433e-01 4.721722e-01 1.951821e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 866 885 - C_Lyso_112 OG1_Lyso_115 1 6.123821e-04 7.457318e-07 ; 0.326783 1.257194e-01 1.222330e-01 1.060438e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 866 886 - C_Lyso_112 CG2_Lyso_115 1 3.070607e-03 1.314584e-05 ; 0.402959 1.793082e-01 5.726155e-01 1.752271e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 866 887 - C_Lyso_112 CB_Lyso_118 1 0.000000e+00 7.052982e-06 ; 0.372133 -7.052982e-06 6.349600e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 866 906 - C_Lyso_112 CG_Lyso_118 1 1.270963e-02 1.230474e-04 ; 0.461661 3.281963e-01 7.949086e-01 1.774825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 866 907 - C_Lyso_112 CD1_Lyso_118 1 2.665621e-03 5.281975e-06 ; 0.354405 3.363105e-01 9.307692e-01 4.879075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 866 908 - C_Lyso_112 CD2_Lyso_118 1 1.631846e-03 3.871297e-06 ; 0.365199 1.719657e-01 3.810188e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 866 909 - O_Lyso_112 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 867 - O_Lyso_112 C_Lyso_113 1 0.000000e+00 4.850633e-07 ; 0.297726 -4.850633e-07 1.000000e+00 9.968764e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 867 870 - O_Lyso_112 O_Lyso_113 1 0.000000e+00 1.338716e-05 ; 0.392546 -1.338716e-05 9.999458e-01 9.656018e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 867 871 - O_Lyso_112 N_Lyso_114 1 0.000000e+00 7.907073e-07 ; 0.310100 -7.907073e-07 9.985478e-01 5.086721e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 867 872 - O_Lyso_112 CA_Lyso_114 1 0.000000e+00 2.972691e-06 ; 0.346281 -2.972691e-06 9.805740e-01 3.264669e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 867 873 - O_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.322044e-06 ; 0.323671 -1.322044e-06 3.011785e-03 6.347688e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 867 874 - O_Lyso_112 C_Lyso_114 1 1.372871e-03 3.159291e-06 ; 0.363351 1.491453e-01 5.713978e-01 3.143426e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 867 881 - O_Lyso_112 O_Lyso_114 1 0.000000e+00 4.849304e-05 ; 0.436992 -4.849304e-05 2.669720e-01 1.602959e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 867 882 - O_Lyso_112 N_Lyso_115 1 7.031797e-04 5.738871e-07 ; 0.305699 2.154003e-01 7.964199e-01 1.208042e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 867 883 - O_Lyso_112 CA_Lyso_115 1 1.807497e-03 4.027958e-06 ; 0.361411 2.027730e-01 9.628723e-01 1.867007e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 867 884 - O_Lyso_112 CB_Lyso_115 1 1.191733e-03 1.972071e-06 ; 0.343920 1.800426e-01 8.873880e-01 2.677008e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 867 885 - O_Lyso_112 OG1_Lyso_115 1 1.664001e-04 4.606217e-08 ; 0.255289 1.502806e-01 3.102036e-01 1.669258e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 867 886 - O_Lyso_112 CG2_Lyso_115 1 4.766582e-04 3.249284e-07 ; 0.296663 1.748101e-01 6.584382e-01 2.199076e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 867 887 - O_Lyso_112 C_Lyso_115 1 0.000000e+00 1.271243e-06 ; 0.322616 -1.271243e-06 5.397500e-05 1.883165e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 867 888 - O_Lyso_112 O_Lyso_115 1 0.000000e+00 9.687563e-06 ; 0.382107 -9.687563e-06 1.876875e-04 2.211254e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 867 889 - O_Lyso_112 OD1_Lyso_116 1 0.000000e+00 5.670714e-06 ; 0.365429 -5.670714e-06 1.398250e-05 5.031872e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 867 894 - O_Lyso_112 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 897 - O_Lyso_112 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 903 - O_Lyso_112 CG_Lyso_118 1 6.645125e-03 3.607648e-05 ; 0.419231 3.060005e-01 5.162663e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 867 907 - O_Lyso_112 CD1_Lyso_118 1 1.265453e-03 1.199291e-06 ; 0.313410 3.338165e-01 8.867074e-01 2.501800e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 867 908 - O_Lyso_112 CD2_Lyso_118 1 6.840740e-04 7.261802e-07 ; 0.319392 1.611023e-01 3.084645e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 867 909 - O_Lyso_112 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 911 - O_Lyso_112 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 922 - O_Lyso_112 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 930 - O_Lyso_112 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 938 - O_Lyso_112 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 944 - O_Lyso_112 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 947 - O_Lyso_112 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 953 - O_Lyso_112 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 956 - O_Lyso_112 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 965 - O_Lyso_112 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 976 - O_Lyso_112 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 990 - O_Lyso_112 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 995 - O_Lyso_112 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 996 - O_Lyso_112 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 998 - O_Lyso_112 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1004 - O_Lyso_112 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1005 - O_Lyso_112 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1007 - O_Lyso_112 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1012 - O_Lyso_112 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1017 - O_Lyso_112 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1024 - O_Lyso_112 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1029 - O_Lyso_112 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1032 - O_Lyso_112 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1040 - O_Lyso_112 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1045 - O_Lyso_112 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1054 - O_Lyso_112 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1060 - O_Lyso_112 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1071 - O_Lyso_112 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1085 - O_Lyso_112 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1097 - O_Lyso_112 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1102 - O_Lyso_112 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1105 - O_Lyso_112 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1111 - O_Lyso_112 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1114 - O_Lyso_112 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1121 - O_Lyso_112 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1128 - O_Lyso_112 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1133 - O_Lyso_112 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1136 - O_Lyso_112 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1147 - O_Lyso_112 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1152 - O_Lyso_112 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1161 - O_Lyso_112 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1172 - O_Lyso_112 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1179 - O_Lyso_112 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1187 - O_Lyso_112 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1194 - O_Lyso_112 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1201 - O_Lyso_112 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1206 - O_Lyso_112 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1217 - O_Lyso_112 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1224 - O_Lyso_112 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1228 - O_Lyso_112 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1235 - O_Lyso_112 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1249 - O_Lyso_112 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1254 - O_Lyso_112 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1255 - O_Lyso_112 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1257 - O_Lyso_112 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1262 - O_Lyso_112 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 867 1274 - O_Lyso_112 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1283 - O_Lyso_112 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 867 1284 - N_Lyso_113 CA_Lyso_114 1 0.000000e+00 6.066977e-06 ; 0.367492 -6.066977e-06 1.000000e+00 9.998018e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 868 873 - N_Lyso_113 CB_Lyso_114 1 0.000000e+00 6.195576e-06 ; 0.368135 -6.195576e-06 5.604342e-01 2.850997e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 868 874 - N_Lyso_113 CG_Lyso_114 1 0.000000e+00 7.804744e-07 ; 0.309763 -7.804744e-07 1.518052e-03 2.942571e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 875 - N_Lyso_113 CD1_Lyso_114 1 0.000000e+00 9.787888e-06 ; 0.382435 -9.787888e-06 2.399435e-02 4.176782e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 876 - N_Lyso_113 CD2_Lyso_114 1 0.000000e+00 9.787888e-06 ; 0.382435 -9.787888e-06 2.399435e-02 4.176782e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 877 - N_Lyso_113 CE1_Lyso_114 1 0.000000e+00 1.373233e-06 ; 0.324697 -1.373233e-06 2.740750e-05 6.866315e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 878 - N_Lyso_113 CE2_Lyso_114 1 0.000000e+00 1.373233e-06 ; 0.324697 -1.373233e-06 2.740750e-05 6.866315e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 879 - N_Lyso_113 C_Lyso_114 1 0.000000e+00 2.368987e-06 ; 0.339792 -2.368987e-06 7.304836e-02 7.882580e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 868 881 - N_Lyso_113 O_Lyso_114 1 0.000000e+00 4.788863e-07 ; 0.297408 -4.788863e-07 5.731250e-05 2.761697e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 868 882 - N_Lyso_113 N_Lyso_115 1 1.199952e-03 4.393124e-06 ; 0.392586 8.193970e-02 3.998810e-02 8.127335e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 868 883 - N_Lyso_113 CA_Lyso_115 1 4.519151e-03 5.047282e-05 ; 0.472788 1.011571e-01 3.108121e-02 4.347347e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 868 884 - N_Lyso_113 CB_Lyso_115 1 0.000000e+00 1.450090e-05 ; 0.395169 -1.450090e-05 1.972409e-02 7.305145e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 868 885 - N_Lyso_113 OG1_Lyso_115 1 8.325287e-04 2.395659e-06 ; 0.377141 7.232916e-02 1.190201e-02 2.916077e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 868 886 - N_Lyso_113 CG2_Lyso_115 1 3.221645e-03 2.066096e-05 ; 0.431035 1.255870e-01 9.734628e-02 8.467092e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 868 887 - N_Lyso_113 CD1_Lyso_118 1 6.459628e-03 3.913854e-05 ; 0.426972 2.665327e-01 2.396441e-01 4.997125e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 868 908 - CA_Lyso_113 CB_Lyso_114 1 0.000000e+00 2.666772e-05 ; 0.415750 -2.666772e-05 9.999961e-01 9.999980e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 869 874 - CA_Lyso_113 CG_Lyso_114 1 0.000000e+00 9.756259e-06 ; 0.382332 -9.756259e-06 9.137862e-01 5.818230e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 875 - CA_Lyso_113 CD1_Lyso_114 1 0.000000e+00 1.921267e-05 ; 0.404544 -1.921267e-05 4.077242e-01 3.240710e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 876 - CA_Lyso_113 CD2_Lyso_114 1 0.000000e+00 1.921267e-05 ; 0.404544 -1.921267e-05 4.077242e-01 3.240710e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 877 - CA_Lyso_113 CE1_Lyso_114 1 0.000000e+00 3.339433e-05 ; 0.423616 -3.339433e-05 2.312845e-02 8.359066e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 878 - CA_Lyso_113 CE2_Lyso_114 1 0.000000e+00 3.339433e-05 ; 0.423616 -3.339433e-05 2.312845e-02 8.359066e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 879 - CA_Lyso_113 CZ_Lyso_114 1 0.000000e+00 2.919681e-06 ; 0.345763 -2.919681e-06 1.075612e-03 1.433581e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 880 - CA_Lyso_113 C_Lyso_114 1 0.000000e+00 6.780464e-06 ; 0.370913 -6.780464e-06 9.999964e-01 9.999870e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 869 881 - CA_Lyso_113 O_Lyso_114 1 0.000000e+00 2.306657e-06 ; 0.339038 -2.306657e-06 4.700275e-04 4.197253e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 869 882 - CA_Lyso_113 N_Lyso_115 1 0.000000e+00 2.697426e-06 ; 0.343489 -2.697426e-06 9.992651e-01 3.143335e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 869 883 - CA_Lyso_113 CA_Lyso_115 1 0.000000e+00 1.936676e-05 ; 0.404813 -1.936676e-05 9.968159e-01 2.565656e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 869 884 - CA_Lyso_113 CB_Lyso_115 1 5.643922e-03 8.036348e-05 ; 0.492319 9.909307e-02 9.662628e-01 1.406864e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 869 885 - CA_Lyso_113 OG1_Lyso_115 1 1.120150e-03 2.932116e-06 ; 0.371237 1.069822e-01 3.339146e-01 4.170309e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 869 886 - CA_Lyso_113 CG2_Lyso_115 1 2.072605e-03 1.042629e-05 ; 0.413938 1.030014e-01 5.788220e-01 7.810811e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 869 887 - CA_Lyso_113 ND2_Lyso_116 1 0.000000e+00 1.318741e-05 ; 0.392055 -1.318741e-05 3.302500e-06 4.250350e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 869 895 - CA_Lyso_113 CG_Lyso_118 1 7.297195e-03 1.722768e-04 ; 0.535606 7.727252e-02 6.043112e-03 8.165575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 869 907 - CA_Lyso_113 CD1_Lyso_118 1 1.222093e-02 1.552945e-04 ; 0.483068 2.404319e-01 1.442597e-01 1.249457e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 869 908 - CA_Lyso_113 CD_Lyso_137 1 0.000000e+00 2.676419e-05 ; 0.415875 -2.676419e-05 1.053000e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 869 1065 - C_Lyso_113 CG_Lyso_114 1 0.000000e+00 5.113143e-06 ; 0.362291 -5.113143e-06 1.000000e+00 9.507947e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 875 - C_Lyso_113 CD1_Lyso_114 1 0.000000e+00 1.121385e-05 ; 0.386794 -1.121385e-05 8.576962e-01 5.661168e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 876 - C_Lyso_113 CD2_Lyso_114 1 0.000000e+00 1.121385e-05 ; 0.386794 -1.121385e-05 8.576962e-01 5.661168e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 877 - C_Lyso_113 CE1_Lyso_114 1 0.000000e+00 8.690575e-06 ; 0.378664 -8.690575e-06 7.567343e-02 1.495974e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 878 - C_Lyso_113 CE2_Lyso_114 1 0.000000e+00 8.690575e-06 ; 0.378664 -8.690575e-06 7.567343e-02 1.495974e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 879 - C_Lyso_113 CZ_Lyso_114 1 0.000000e+00 1.144047e-06 ; 0.319794 -1.144047e-06 1.958022e-03 2.474446e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 880 - C_Lyso_113 O_Lyso_114 1 0.000000e+00 1.221162e-05 ; 0.389551 -1.221162e-05 6.932227e-01 8.820626e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 870 882 - C_Lyso_113 N_Lyso_115 1 0.000000e+00 6.789256e-07 ; 0.306186 -6.789256e-07 9.999958e-01 9.534676e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 870 883 - C_Lyso_113 CA_Lyso_115 1 0.000000e+00 4.315975e-06 ; 0.357210 -4.315975e-06 9.999962e-01 7.833131e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 870 884 - C_Lyso_113 CB_Lyso_115 1 0.000000e+00 6.694864e-06 ; 0.370520 -6.694864e-06 9.974169e-01 3.038014e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 870 885 - C_Lyso_113 OG1_Lyso_115 1 8.642914e-04 1.640820e-06 ; 0.351885 1.138150e-01 5.390776e-01 5.894968e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 870 886 - C_Lyso_113 CG2_Lyso_115 1 0.000000e+00 2.694324e-06 ; 0.343456 -2.694324e-06 5.798412e-01 1.532808e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 870 887 - C_Lyso_113 C_Lyso_115 1 0.000000e+00 4.019070e-06 ; 0.355094 -4.019070e-06 2.232500e-06 3.657581e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 888 - C_Lyso_113 N_Lyso_116 1 0.000000e+00 1.603841e-06 ; 0.328925 -1.603841e-06 2.003250e-05 6.077722e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 870 890 - C_Lyso_113 CG_Lyso_116 1 0.000000e+00 2.860953e-06 ; 0.345178 -2.860953e-06 6.898750e-04 9.899025e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 870 893 - C_Lyso_113 ND2_Lyso_116 1 0.000000e+00 3.512107e-06 ; 0.351127 -3.512107e-06 2.566775e-04 2.633978e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 870 895 - C_Lyso_113 CG_Lyso_118 1 9.895117e-03 1.442936e-04 ; 0.494278 1.696425e-01 3.641892e-02 2.452850e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 870 907 - C_Lyso_113 CD1_Lyso_118 1 7.321426e-03 5.639687e-05 ; 0.444403 2.376164e-01 1.365741e-01 7.499925e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 870 908 - C_Lyso_113 CD2_Lyso_118 1 0.000000e+00 4.783381e-06 ; 0.360284 -4.783381e-06 1.241370e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 870 909 - O_Lyso_113 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 871 - O_Lyso_113 CB_Lyso_114 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999248e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 871 874 - O_Lyso_113 CG_Lyso_114 1 0.000000e+00 6.824670e-06 ; 0.371114 -6.824670e-06 3.830918e-01 4.539779e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 875 - O_Lyso_113 CD1_Lyso_114 1 0.000000e+00 6.856388e-06 ; 0.371257 -6.856388e-06 1.563526e-01 2.545442e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 876 - O_Lyso_113 CD2_Lyso_114 1 0.000000e+00 6.856388e-06 ; 0.371257 -6.856388e-06 1.563526e-01 2.545442e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 877 - O_Lyso_113 CE1_Lyso_114 1 0.000000e+00 4.864098e-06 ; 0.360786 -4.864098e-06 6.021465e-03 5.614251e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 878 - O_Lyso_113 CE2_Lyso_114 1 0.000000e+00 4.864098e-06 ; 0.360786 -4.864098e-06 6.021465e-03 5.614251e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 879 - O_Lyso_113 CZ_Lyso_114 1 0.000000e+00 5.392133e-07 ; 0.300363 -5.392133e-07 4.219650e-04 1.682306e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 880 - O_Lyso_113 C_Lyso_114 1 0.000000e+00 1.748426e-06 ; 0.331299 -1.748426e-06 9.999923e-01 9.835817e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 881 - O_Lyso_113 O_Lyso_114 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.880681e-01 8.662965e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 871 882 - O_Lyso_113 N_Lyso_115 1 0.000000e+00 3.356927e-07 ; 0.288732 -3.356927e-07 9.972331e-01 6.139705e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 871 883 - O_Lyso_113 CA_Lyso_115 1 0.000000e+00 2.908486e-06 ; 0.345652 -2.908486e-06 9.782424e-01 4.568432e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 871 884 - O_Lyso_113 CB_Lyso_115 1 0.000000e+00 3.424210e-06 ; 0.350386 -3.424210e-06 9.537195e-01 2.509140e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 871 885 - O_Lyso_113 OG1_Lyso_115 1 3.809100e-04 3.103620e-07 ; 0.305615 1.168735e-01 7.657014e-01 7.889689e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 871 886 - O_Lyso_113 CG2_Lyso_115 1 0.000000e+00 2.867518e-06 ; 0.345243 -2.867518e-06 5.276866e-01 1.661146e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 871 887 - O_Lyso_113 C_Lyso_115 1 0.000000e+00 8.534944e-07 ; 0.312081 -8.534944e-07 3.946000e-05 1.785456e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 871 888 - O_Lyso_113 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 889 - O_Lyso_113 N_Lyso_116 1 0.000000e+00 6.991887e-07 ; 0.306937 -6.991887e-07 2.150500e-04 4.407995e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 871 890 - O_Lyso_113 CA_Lyso_116 1 0.000000e+00 3.373452e-06 ; 0.349950 -3.373452e-06 2.205800e-04 5.315350e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 871 891 - O_Lyso_113 CB_Lyso_116 1 0.000000e+00 2.867864e-06 ; 0.345247 -2.867864e-06 3.028600e-04 4.956952e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 871 892 - O_Lyso_113 OD1_Lyso_116 1 0.000000e+00 1.654660e-06 ; 0.329781 -1.654660e-06 1.305618e-02 8.702682e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 871 894 - O_Lyso_113 ND2_Lyso_116 1 0.000000e+00 8.910943e-07 ; 0.313204 -8.910943e-07 2.339190e-03 3.919687e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 871 895 - O_Lyso_113 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 897 - O_Lyso_113 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 903 - O_Lyso_113 CD1_Lyso_118 1 0.000000e+00 2.298275e-06 ; 0.338935 -2.298275e-06 4.095500e-05 4.950725e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 871 908 - O_Lyso_113 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 911 - O_Lyso_113 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 922 - O_Lyso_113 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 930 - O_Lyso_113 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 938 - O_Lyso_113 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 944 - O_Lyso_113 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 947 - O_Lyso_113 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 953 - O_Lyso_113 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 956 - O_Lyso_113 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 965 - O_Lyso_113 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 976 - O_Lyso_113 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 990 - O_Lyso_113 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 995 - O_Lyso_113 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 996 - O_Lyso_113 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 998 - O_Lyso_113 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1004 - O_Lyso_113 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1005 - O_Lyso_113 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1007 - O_Lyso_113 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1012 - O_Lyso_113 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1017 - O_Lyso_113 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1024 - O_Lyso_113 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1029 - O_Lyso_113 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1032 - O_Lyso_113 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1040 - O_Lyso_113 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1045 - O_Lyso_113 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1054 - O_Lyso_113 CB_Lyso_136 1 0.000000e+00 3.286607e-06 ; 0.349190 -3.286607e-06 2.080750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 871 1057 - O_Lyso_113 OG_Lyso_136 1 0.000000e+00 5.444217e-07 ; 0.300604 -5.444217e-07 4.994250e-05 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 871 1058 - O_Lyso_113 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1060 - O_Lyso_113 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1071 - O_Lyso_113 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1085 - O_Lyso_113 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1097 - O_Lyso_113 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1102 - O_Lyso_113 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1105 - O_Lyso_113 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1111 - O_Lyso_113 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1114 - O_Lyso_113 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1121 - O_Lyso_113 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1128 - O_Lyso_113 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1133 - O_Lyso_113 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1136 - O_Lyso_113 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1147 - O_Lyso_113 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1152 - O_Lyso_113 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1161 - O_Lyso_113 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1172 - O_Lyso_113 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1179 - O_Lyso_113 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1187 - O_Lyso_113 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1194 - O_Lyso_113 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1201 - O_Lyso_113 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1206 - O_Lyso_113 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1217 - O_Lyso_113 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1224 - O_Lyso_113 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1228 - O_Lyso_113 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1235 - O_Lyso_113 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1249 - O_Lyso_113 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1254 - O_Lyso_113 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1255 - O_Lyso_113 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1257 - O_Lyso_113 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1262 - O_Lyso_113 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 871 1274 - O_Lyso_113 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1283 - O_Lyso_113 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 871 1284 - N_Lyso_114 CD1_Lyso_114 1 0.000000e+00 4.316052e-06 ; 0.357210 -4.316052e-06 9.998023e-01 8.584484e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 876 - N_Lyso_114 CD2_Lyso_114 1 0.000000e+00 4.316052e-06 ; 0.357210 -4.316052e-06 9.998023e-01 8.584484e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 877 - N_Lyso_114 CE1_Lyso_114 1 0.000000e+00 2.742401e-06 ; 0.343962 -2.742401e-06 4.100327e-01 2.894717e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 878 - N_Lyso_114 CE2_Lyso_114 1 0.000000e+00 2.742401e-06 ; 0.343962 -2.742401e-06 4.100327e-01 2.894717e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 879 - N_Lyso_114 CZ_Lyso_114 1 0.000000e+00 4.977564e-07 ; 0.298367 -4.977564e-07 4.205620e-03 2.615106e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 880 - N_Lyso_114 CA_Lyso_115 1 0.000000e+00 4.834020e-06 ; 0.360600 -4.834020e-06 9.999939e-01 9.999674e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 872 884 - N_Lyso_114 CB_Lyso_115 1 0.000000e+00 9.909782e-06 ; 0.382829 -9.909782e-06 9.921963e-01 3.685391e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 872 885 - N_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.214000e-06 ; 0.321380 -1.214000e-06 6.090072e-02 4.594792e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 872 886 - N_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.794768e-06 ; 0.360355 -4.794768e-06 3.715833e-01 1.096022e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 872 887 - N_Lyso_114 CG_Lyso_116 1 0.000000e+00 2.971632e-06 ; 0.346271 -2.971632e-06 2.200000e-06 3.908100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 872 893 - N_Lyso_114 OD1_Lyso_116 1 0.000000e+00 5.297178e-07 ; 0.299919 -5.297178e-07 9.807400e-04 1.947012e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 872 894 - N_Lyso_114 CB_Lyso_118 1 0.000000e+00 4.361301e-06 ; 0.357521 -4.361301e-06 3.921775e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 872 906 - N_Lyso_114 CG_Lyso_118 1 9.562157e-03 6.973208e-05 ; 0.440365 3.278077e-01 7.889245e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 872 907 - N_Lyso_114 CD1_Lyso_118 1 4.498422e-03 1.572166e-05 ; 0.389559 3.217821e-01 7.016969e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 872 908 - N_Lyso_114 CD2_Lyso_118 1 1.967249e-03 9.063812e-06 ; 0.407920 1.067450e-01 1.071906e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 872 909 - CA_Lyso_114 CE1_Lyso_114 1 0.000000e+00 1.979394e-05 ; 0.405550 -1.979394e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 878 - CA_Lyso_114 CE2_Lyso_114 1 0.000000e+00 1.979394e-05 ; 0.405550 -1.979394e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 879 - CA_Lyso_114 CZ_Lyso_114 1 0.000000e+00 1.673726e-05 ; 0.399921 -1.673726e-05 9.999691e-01 9.994628e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 880 - CA_Lyso_114 CB_Lyso_115 1 0.000000e+00 7.954725e-05 ; 0.455392 -7.954725e-05 9.999948e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 885 - CA_Lyso_114 OG1_Lyso_115 1 0.000000e+00 8.733737e-06 ; 0.378820 -8.733737e-06 9.568875e-01 7.598471e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 873 886 - CA_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.461058e-05 ; 0.433963 -4.461058e-05 6.272526e-01 7.335007e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 873 887 - CA_Lyso_114 C_Lyso_115 1 0.000000e+00 1.505547e-05 ; 0.396407 -1.505547e-05 1.000000e+00 9.999808e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 888 - CA_Lyso_114 O_Lyso_115 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.336642e-02 7.468095e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 873 889 - CA_Lyso_114 N_Lyso_116 1 0.000000e+00 9.391298e-06 ; 0.381119 -9.391298e-06 9.998176e-01 4.911820e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 873 890 - CA_Lyso_114 CA_Lyso_116 1 0.000000e+00 5.274744e-05 ; 0.440065 -5.274744e-05 9.996746e-01 4.909192e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 891 - CA_Lyso_114 CB_Lyso_116 1 0.000000e+00 6.270252e-05 ; 0.446451 -6.270252e-05 2.015442e-01 1.558133e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 873 892 - CA_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.710884e-05 ; 0.400653 -1.710884e-05 2.363941e-02 4.238178e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 893 - CA_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.079604e-06 ; 0.318253 -1.079604e-06 4.780824e-02 4.234232e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 873 894 - CA_Lyso_114 ND2_Lyso_116 1 0.000000e+00 8.779014e-06 ; 0.378984 -8.779014e-06 2.894592e-03 5.529964e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 873 895 - CA_Lyso_114 C_Lyso_116 1 0.000000e+00 2.080864e-05 ; 0.407243 -2.080864e-05 1.211417e-01 4.178249e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 896 - CA_Lyso_114 N_Lyso_117 1 8.160420e-03 6.364625e-05 ; 0.445325 2.615726e-01 9.656752e-01 5.968220e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 873 898 - CA_Lyso_114 CA_Lyso_117 1 1.128247e-02 1.642026e-04 ; 0.494116 1.938064e-01 9.997620e-01 2.307797e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 899 - CA_Lyso_114 CB_Lyso_117 1 6.383189e-03 5.172254e-05 ; 0.448167 1.969408e-01 9.985017e-01 2.168601e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 873 900 - CA_Lyso_114 OG_Lyso_117 1 2.872187e-03 9.336968e-06 ; 0.384886 2.208816e-01 7.332188e-01 9.997312e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 873 901 - CA_Lyso_114 C_Lyso_117 1 1.413871e-02 2.147412e-04 ; 0.497643 2.327256e-01 1.241838e-01 3.276775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 873 902 - CA_Lyso_114 N_Lyso_118 1 1.210040e-02 1.097272e-04 ; 0.456652 3.335993e-01 8.829696e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 873 904 - CA_Lyso_114 CA_Lyso_118 1 3.116389e-02 7.167433e-04 ; 0.533276 3.387504e-01 9.759938e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 905 - CA_Lyso_114 CB_Lyso_118 1 1.732684e-02 2.213782e-04 ; 0.483507 3.390347e-01 9.814042e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 873 906 - CA_Lyso_114 CG_Lyso_118 1 7.629938e-03 4.281157e-05 ; 0.421541 3.399545e-01 9.991162e-01 1.331012e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 907 - CA_Lyso_114 CD1_Lyso_118 1 6.791452e-03 3.398102e-05 ; 0.413567 3.393351e-01 9.871545e-01 9.038975e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 873 908 - CA_Lyso_114 CD2_Lyso_118 1 1.673692e-02 2.253759e-04 ; 0.487759 3.107304e-01 5.660016e-01 9.538000e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 873 909 - CA_Lyso_114 OD1_Lyso_132 1 1.453436e-03 7.015115e-06 ; 0.411093 7.528303e-02 5.813790e-03 1.679800e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 873 1029 - CA_Lyso_114 ND2_Lyso_132 1 1.777898e-03 9.908297e-06 ; 0.421065 7.975439e-02 6.341910e-03 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 873 1030 - CA_Lyso_114 O_Lyso_132 1 0.000000e+00 6.377390e-06 ; 0.369023 -6.377390e-06 3.902250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 873 1032 - CA_Lyso_114 CA_Lyso_133 1 0.000000e+00 6.733516e-05 ; 0.449111 -6.733516e-05 1.123970e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 1034 - CA_Lyso_114 CG_Lyso_133 1 3.070539e-02 9.636769e-04 ; 0.561633 2.445895e-01 1.564070e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 873 1036 - CA_Lyso_114 CD1_Lyso_133 1 8.548249e-03 1.066507e-04 ; 0.481594 1.712895e-01 3.760416e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 873 1037 - CA_Lyso_114 CD2_Lyso_133 1 1.649002e-02 2.140228e-04 ; 0.484775 3.176308e-01 6.472787e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 873 1038 - CA_Lyso_114 OG_Lyso_136 1 0.000000e+00 5.953574e-06 ; 0.366914 -5.953574e-06 1.046270e-03 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 873 1058 - CB_Lyso_114 CZ_Lyso_114 1 0.000000e+00 6.829388e-06 ; 0.371135 -6.829388e-06 9.999951e-01 9.999952e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 880 - CB_Lyso_114 CA_Lyso_115 1 0.000000e+00 8.991594e-05 ; 0.460066 -8.991594e-05 1.000000e+00 9.999989e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 884 - CB_Lyso_114 CB_Lyso_115 1 0.000000e+00 3.568185e-04 ; 0.516064 -3.568185e-04 1.020676e-01 8.738710e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 885 - CB_Lyso_114 CG2_Lyso_115 1 0.000000e+00 1.707646e-05 ; 0.400590 -1.707646e-05 2.351750e-05 1.381759e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 887 - CB_Lyso_114 C_Lyso_115 1 0.000000e+00 9.359352e-05 ; 0.461605 -9.359352e-05 2.837653e-02 6.373973e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 888 - CB_Lyso_114 O_Lyso_115 1 0.000000e+00 2.937738e-06 ; 0.345940 -2.937738e-06 5.663500e-05 2.899143e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 874 889 - CB_Lyso_114 N_Lyso_116 1 0.000000e+00 2.941160e-06 ; 0.345974 -2.941160e-06 4.438817e-03 1.316539e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 874 890 - CB_Lyso_114 CA_Lyso_116 1 0.000000e+00 2.823099e-04 ; 0.506089 -2.823099e-04 5.302668e-02 1.641122e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 891 - CB_Lyso_114 CB_Lyso_116 1 0.000000e+00 2.169663e-05 ; 0.408664 -2.169663e-05 6.256250e-05 9.591493e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 874 892 - CB_Lyso_114 CG_Lyso_116 1 0.000000e+00 5.190760e-06 ; 0.362746 -5.190760e-06 8.297675e-04 4.421551e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 893 - CB_Lyso_114 OD1_Lyso_116 1 0.000000e+00 2.930435e-05 ; 0.419029 -2.930435e-05 1.089560e-02 3.743118e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 874 894 - CB_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.301116e-05 ; 0.391615 -1.301116e-05 8.562500e-06 5.022391e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 874 895 - CB_Lyso_114 C_Lyso_116 1 0.000000e+00 5.568433e-06 ; 0.364875 -5.568433e-06 3.038550e-04 3.873038e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 896 - CB_Lyso_114 N_Lyso_117 1 5.472163e-03 3.682129e-05 ; 0.434500 2.033102e-01 4.160966e-01 7.984272e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 874 898 - CB_Lyso_114 CA_Lyso_117 1 7.149143e-03 6.925640e-05 ; 0.461708 1.844965e-01 9.975617e-01 2.759705e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 899 - CB_Lyso_114 CB_Lyso_117 1 2.294789e-03 6.628161e-06 ; 0.377377 1.986243e-01 9.985772e-01 2.098916e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 874 900 - CB_Lyso_114 OG_Lyso_117 1 7.412331e-04 6.233130e-07 ; 0.307226 2.203654e-01 8.647302e-01 1.190940e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 874 901 - CB_Lyso_114 C_Lyso_117 1 1.014733e-02 9.925166e-05 ; 0.462449 2.593619e-01 2.084536e-01 3.681825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 902 - CB_Lyso_114 N_Lyso_118 1 7.872551e-03 4.943293e-05 ; 0.429520 3.134401e-01 5.966250e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 874 904 - CB_Lyso_114 CA_Lyso_118 1 2.343564e-02 4.208735e-04 ; 0.511736 3.262437e-01 7.652924e-01 2.871975e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 905 - CB_Lyso_114 CB_Lyso_118 1 1.489959e-02 1.741203e-04 ; 0.476372 3.187421e-01 6.614183e-01 6.120750e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 874 906 - CB_Lyso_114 CG_Lyso_118 1 4.933046e-03 2.064418e-05 ; 0.401434 2.946950e-01 9.955642e-01 3.231197e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 907 - CB_Lyso_114 CD1_Lyso_118 1 4.980466e-03 2.038586e-05 ; 0.399954 3.041941e-01 8.620847e-01 2.326077e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 908 - CB_Lyso_114 CD2_Lyso_118 1 8.257820e-03 5.862838e-05 ; 0.438403 2.907789e-01 5.895318e-01 2.064777e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 909 - CB_Lyso_114 CD1_Lyso_121 1 0.000000e+00 1.634751e-05 ; 0.399136 -1.634751e-05 8.421500e-05 2.499975e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 935 - CB_Lyso_114 CB_Lyso_132 1 0.000000e+00 2.940229e-05 ; 0.419146 -2.940229e-05 3.402500e-06 2.359375e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 874 1027 - CB_Lyso_114 CG_Lyso_132 1 0.000000e+00 6.394723e-06 ; 0.369107 -6.394723e-06 1.262257e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 1028 - CB_Lyso_114 OD1_Lyso_132 1 1.116050e-03 3.402858e-06 ; 0.380797 9.150900e-02 7.970545e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 874 1029 - CB_Lyso_114 C_Lyso_132 1 0.000000e+00 1.359119e-05 ; 0.393041 -1.359119e-05 6.900000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 874 1031 - CB_Lyso_114 O_Lyso_132 1 0.000000e+00 2.495810e-06 ; 0.341272 -2.495810e-06 2.784275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 874 1032 - CB_Lyso_114 CA_Lyso_133 1 1.824363e-02 3.825692e-04 ; 0.525130 2.174966e-01 9.235409e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 1034 - CB_Lyso_114 CB_Lyso_133 1 5.082195e-03 8.039745e-05 ; 0.501032 8.031570e-02 6.411510e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 874 1035 - CB_Lyso_114 CG_Lyso_133 1 1.499830e-02 1.691881e-04 ; 0.473574 3.323948e-01 8.625290e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 1036 - CB_Lyso_114 CD1_Lyso_133 1 2.970956e-03 8.715252e-06 ; 0.378353 2.531934e-01 1.848912e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 1037 - CB_Lyso_114 CD2_Lyso_133 1 2.927006e-03 6.330945e-06 ; 0.359618 3.383130e-01 9.677275e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 874 1038 - CB_Lyso_114 CA_Lyso_136 1 0.000000e+00 4.917077e-05 ; 0.437498 -4.917077e-05 3.648750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 874 1056 - CB_Lyso_114 OG_Lyso_136 1 0.000000e+00 2.808720e-06 ; 0.344648 -2.808720e-06 1.266725e-03 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 874 1058 - CG_Lyso_114 O_Lyso_114 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.624754e-01 6.894244e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 875 882 - CG_Lyso_114 N_Lyso_115 1 0.000000e+00 2.854624e-06 ; 0.345114 -2.854624e-06 3.105025e-03 7.609112e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 875 883 - CG_Lyso_114 CA_Lyso_115 1 0.000000e+00 3.077043e-05 ; 0.420737 -3.077043e-05 2.775000e-07 3.893046e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 884 - CG_Lyso_114 OD1_Lyso_116 1 0.000000e+00 5.955554e-07 ; 0.302861 -5.955554e-07 2.812625e-04 1.015465e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 875 894 - CG_Lyso_114 CB_Lyso_117 1 7.086817e-03 5.371958e-05 ; 0.443214 2.337275e-01 4.074503e-01 4.327535e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 875 900 - CG_Lyso_114 OG_Lyso_117 1 3.105582e-03 9.268594e-06 ; 0.379442 2.601429e-01 3.920307e-01 2.491192e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 875 901 - CG_Lyso_114 CA_Lyso_118 1 0.000000e+00 1.847477e-05 ; 0.403226 -1.847477e-05 8.623750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 905 - CG_Lyso_114 CB_Lyso_118 1 0.000000e+00 8.801734e-06 ; 0.379065 -8.801734e-06 1.023300e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 875 906 - CG_Lyso_114 CG_Lyso_118 1 1.249734e-02 1.594125e-04 ; 0.483375 2.449362e-01 1.574650e-01 6.741400e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 907 - CG_Lyso_114 CD1_Lyso_118 1 4.383451e-03 3.320666e-05 ; 0.443168 1.446596e-01 2.240504e-02 5.546250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 875 908 - CG_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.111255e-06 ; 0.319020 -1.111255e-06 1.385175e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 875 1029 - CG_Lyso_114 ND2_Lyso_132 1 0.000000e+00 2.745142e-06 ; 0.343991 -2.745142e-06 9.232625e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 875 1030 - CG_Lyso_114 O_Lyso_132 1 0.000000e+00 1.387044e-06 ; 0.324968 -1.387044e-06 1.527250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 875 1032 - CG_Lyso_114 CA_Lyso_133 1 1.020620e-02 1.270337e-04 ; 0.481403 2.049980e-01 7.242774e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 1034 - CG_Lyso_114 CG_Lyso_133 1 1.099644e-02 9.426437e-05 ; 0.452393 3.206984e-01 6.870644e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 1036 - CG_Lyso_114 CD1_Lyso_133 1 9.923180e-04 1.161616e-06 ; 0.324640 2.119236e-01 8.286894e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 875 1037 - CG_Lyso_114 CD2_Lyso_133 1 1.702850e-03 2.150002e-06 ; 0.328759 3.371740e-01 9.465301e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 875 1038 - CG_Lyso_114 CA_Lyso_136 1 0.000000e+00 1.581875e-05 ; 0.398044 -1.581875e-05 3.311300e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 875 1056 - CG_Lyso_114 CB_Lyso_136 1 6.192144e-03 5.223834e-05 ; 0.451189 1.834986e-01 4.768067e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 875 1057 -CD1_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.546770e-01 8.817146e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 881 -CD1_Lyso_114 O_Lyso_114 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.279397e-03 2.387525e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 876 882 -CD1_Lyso_114 N_Lyso_115 1 0.000000e+00 4.520415e-06 ; 0.358590 -4.520415e-06 7.557750e-05 3.031311e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 876 883 -CD1_Lyso_114 CB_Lyso_116 1 0.000000e+00 9.842785e-06 ; 0.382613 -9.842785e-06 2.490500e-05 2.645948e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 892 -CD1_Lyso_114 CG_Lyso_116 1 0.000000e+00 2.125013e-06 ; 0.336729 -2.125013e-06 1.916075e-04 1.410211e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 893 -CD1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.326789e-06 ; 0.323768 -1.326789e-06 7.732250e-04 1.410496e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 876 894 -CD1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.997942e-06 ; 0.361603 -4.997942e-06 9.244750e-05 1.982800e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 876 895 -CD1_Lyso_114 N_Lyso_117 1 0.000000e+00 2.289698e-06 ; 0.338830 -2.289698e-06 4.372500e-05 9.782475e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 876 898 -CD1_Lyso_114 CA_Lyso_117 1 0.000000e+00 8.541106e-05 ; 0.458099 -8.541106e-05 5.390875e-03 6.269592e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 899 -CD1_Lyso_114 CB_Lyso_117 1 3.814648e-03 2.087988e-05 ; 0.419803 1.742292e-01 1.192504e-01 4.028010e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 900 -CD1_Lyso_114 OG_Lyso_117 1 1.085311e-03 1.691884e-06 ; 0.340515 1.740516e-01 1.091075e-01 3.698157e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 876 901 -CD1_Lyso_114 CA_Lyso_118 1 0.000000e+00 2.148871e-05 ; 0.408336 -2.148871e-05 1.873500e-05 4.414200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 905 -CD1_Lyso_114 CB_Lyso_118 1 0.000000e+00 1.052351e-05 ; 0.384751 -1.052351e-05 1.696250e-05 4.650450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 906 -CD1_Lyso_114 CG_Lyso_118 1 6.505495e-03 7.953523e-05 ; 0.479969 1.330274e-01 2.624625e-02 1.975367e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 907 -CD1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.031690e-05 ; 0.438338 -5.031690e-05 7.402372e-03 1.938755e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 876 908 -CD1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.565002e-05 ; 0.397688 -1.565002e-05 3.606775e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 1026 -CD1_Lyso_114 CB_Lyso_132 1 0.000000e+00 9.085019e-06 ; 0.380067 -9.085019e-06 7.613500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 1027 -CD1_Lyso_114 CG_Lyso_132 1 0.000000e+00 3.207605e-06 ; 0.348483 -3.207605e-06 2.855850e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1028 -CD1_Lyso_114 O_Lyso_132 1 6.424833e-04 1.240514e-06 ; 0.352877 8.318826e-02 6.779835e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 876 1032 -CD1_Lyso_114 CA_Lyso_133 1 6.317443e-03 3.790859e-05 ; 0.426284 2.631995e-01 2.246042e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 1034 -CD1_Lyso_114 CB_Lyso_133 1 5.905487e-03 4.885346e-05 ; 0.449718 1.784663e-01 4.323584e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 1035 -CD1_Lyso_114 CG_Lyso_133 1 9.809461e-03 7.719355e-05 ; 0.445987 3.116372e-01 5.760699e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 1036 -CD1_Lyso_114 CD1_Lyso_133 1 9.129528e-04 1.006035e-06 ; 0.321386 2.071207e-01 7.547998e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 876 1037 -CD1_Lyso_114 CD2_Lyso_133 1 1.455796e-03 1.591990e-06 ; 0.320977 3.328133e-01 8.695769e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 876 1038 -CD1_Lyso_114 C_Lyso_133 1 2.003741e-03 1.151282e-05 ; 0.423211 8.718492e-02 7.327757e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1039 -CD1_Lyso_114 O_Lyso_133 1 8.247466e-04 2.149400e-06 ; 0.370965 7.911590e-02 6.263657e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 876 1040 -CD1_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.977215e-05 ; 0.405513 -1.977215e-05 4.469750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 1047 -CD1_Lyso_114 CB_Lyso_135 1 0.000000e+00 1.087790e-05 ; 0.385815 -1.087790e-05 1.171750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 1048 -CD1_Lyso_114 C_Lyso_135 1 0.000000e+00 4.025057e-06 ; 0.355138 -4.025057e-06 3.568500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1053 -CD1_Lyso_114 O_Lyso_135 1 0.000000e+00 8.997526e-07 ; 0.313456 -8.997526e-07 7.514200e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 876 1054 -CD1_Lyso_114 CA_Lyso_136 1 1.029574e-02 1.310132e-04 ; 0.483181 2.022740e-01 6.869115e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 876 1056 -CD1_Lyso_114 CB_Lyso_136 1 5.140067e-03 2.205204e-05 ; 0.403100 2.995221e-01 4.551591e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 1057 -CD1_Lyso_114 OG_Lyso_136 1 6.207244e-04 6.414175e-07 ; 0.317961 1.501747e-01 2.494143e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 876 1058 -CD1_Lyso_114 CB_Lyso_138 1 3.526159e-03 3.407071e-05 ; 0.461509 9.123523e-02 7.928225e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 876 1074 -CD1_Lyso_114 CG_Lyso_138 1 0.000000e+00 3.600313e-06 ; 0.351853 -3.600313e-06 1.051500e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1075 -CD1_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.981212e-06 ; 0.346364 -2.981212e-06 5.080300e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1077 -CD1_Lyso_114 CE2_Lyso_138 1 0.000000e+00 4.385791e-06 ; 0.357688 -4.385791e-06 1.425250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1079 -CD1_Lyso_114 CE3_Lyso_138 1 2.543636e-03 1.527929e-05 ; 0.426358 1.058636e-01 1.053690e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1080 -CD1_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 5.568864e-06 ; 0.364878 -5.568864e-06 7.025000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1081 -CD1_Lyso_114 CZ3_Lyso_138 1 0.000000e+00 2.612810e-06 ; 0.342578 -2.612810e-06 1.297053e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1082 -CD1_Lyso_114 CH2_Lyso_138 1 0.000000e+00 5.299235e-06 ; 0.363372 -5.299235e-06 1.395000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 876 1083 -CD2_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.546770e-01 8.817146e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 881 -CD2_Lyso_114 O_Lyso_114 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.279397e-03 2.387525e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 877 882 -CD2_Lyso_114 N_Lyso_115 1 0.000000e+00 4.520415e-06 ; 0.358590 -4.520415e-06 7.557750e-05 3.031311e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 877 883 -CD2_Lyso_114 CB_Lyso_116 1 0.000000e+00 9.842785e-06 ; 0.382613 -9.842785e-06 2.490500e-05 2.645948e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 892 -CD2_Lyso_114 CG_Lyso_116 1 0.000000e+00 2.125013e-06 ; 0.336729 -2.125013e-06 1.916075e-04 1.410211e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 893 -CD2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.326789e-06 ; 0.323768 -1.326789e-06 7.732250e-04 1.410496e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 877 894 -CD2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.997942e-06 ; 0.361603 -4.997942e-06 9.244750e-05 1.982800e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 877 895 -CD2_Lyso_114 N_Lyso_117 1 0.000000e+00 2.289698e-06 ; 0.338830 -2.289698e-06 4.372500e-05 9.782475e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 877 898 -CD2_Lyso_114 CA_Lyso_117 1 0.000000e+00 8.541106e-05 ; 0.458099 -8.541106e-05 5.390875e-03 6.269592e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 899 -CD2_Lyso_114 CB_Lyso_117 1 3.814648e-03 2.087988e-05 ; 0.419803 1.742292e-01 1.192504e-01 4.028010e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 900 -CD2_Lyso_114 OG_Lyso_117 1 1.085311e-03 1.691884e-06 ; 0.340515 1.740516e-01 1.091075e-01 3.698157e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 877 901 -CD2_Lyso_114 CA_Lyso_118 1 0.000000e+00 2.148871e-05 ; 0.408336 -2.148871e-05 1.873500e-05 4.414200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 905 -CD2_Lyso_114 CB_Lyso_118 1 0.000000e+00 1.052351e-05 ; 0.384751 -1.052351e-05 1.696250e-05 4.650450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 906 -CD2_Lyso_114 CG_Lyso_118 1 6.505495e-03 7.953523e-05 ; 0.479969 1.330274e-01 2.624625e-02 1.975367e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 907 -CD2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.031690e-05 ; 0.438338 -5.031690e-05 7.402372e-03 1.938755e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 877 908 -CD2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.565002e-05 ; 0.397688 -1.565002e-05 3.606775e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 1026 -CD2_Lyso_114 CB_Lyso_132 1 0.000000e+00 9.085019e-06 ; 0.380067 -9.085019e-06 7.613500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 1027 -CD2_Lyso_114 CG_Lyso_132 1 0.000000e+00 3.207605e-06 ; 0.348483 -3.207605e-06 2.855850e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1028 -CD2_Lyso_114 O_Lyso_132 1 6.424833e-04 1.240514e-06 ; 0.352877 8.318826e-02 6.779835e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 877 1032 -CD2_Lyso_114 CA_Lyso_133 1 6.317443e-03 3.790859e-05 ; 0.426284 2.631995e-01 2.246042e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 1034 -CD2_Lyso_114 CB_Lyso_133 1 5.905487e-03 4.885346e-05 ; 0.449718 1.784663e-01 4.323584e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 1035 -CD2_Lyso_114 CG_Lyso_133 1 9.809461e-03 7.719355e-05 ; 0.445987 3.116372e-01 5.760699e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 1036 -CD2_Lyso_114 CD1_Lyso_133 1 9.129528e-04 1.006035e-06 ; 0.321386 2.071207e-01 7.547998e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 877 1037 -CD2_Lyso_114 CD2_Lyso_133 1 1.455796e-03 1.591990e-06 ; 0.320977 3.328133e-01 8.695769e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 877 1038 -CD2_Lyso_114 C_Lyso_133 1 2.003741e-03 1.151282e-05 ; 0.423211 8.718492e-02 7.327757e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1039 -CD2_Lyso_114 O_Lyso_133 1 8.247466e-04 2.149400e-06 ; 0.370965 7.911590e-02 6.263657e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 877 1040 -CD2_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.977215e-05 ; 0.405513 -1.977215e-05 4.469750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 1047 -CD2_Lyso_114 CB_Lyso_135 1 0.000000e+00 1.087790e-05 ; 0.385815 -1.087790e-05 1.171750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 1048 -CD2_Lyso_114 C_Lyso_135 1 0.000000e+00 4.025057e-06 ; 0.355138 -4.025057e-06 3.568500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1053 -CD2_Lyso_114 O_Lyso_135 1 0.000000e+00 8.997526e-07 ; 0.313456 -8.997526e-07 7.514200e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 877 1054 -CD2_Lyso_114 CA_Lyso_136 1 1.029574e-02 1.310132e-04 ; 0.483181 2.022740e-01 6.869115e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 877 1056 -CD2_Lyso_114 CB_Lyso_136 1 5.140067e-03 2.205204e-05 ; 0.403100 2.995221e-01 4.551591e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 1057 -CD2_Lyso_114 OG_Lyso_136 1 6.207244e-04 6.414175e-07 ; 0.317961 1.501747e-01 2.494143e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 877 1058 -CD2_Lyso_114 CB_Lyso_138 1 3.526159e-03 3.407071e-05 ; 0.461509 9.123523e-02 7.928225e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 877 1074 -CD2_Lyso_114 CG_Lyso_138 1 0.000000e+00 3.600313e-06 ; 0.351853 -3.600313e-06 1.051500e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1075 -CD2_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.981212e-06 ; 0.346364 -2.981212e-06 5.080300e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1077 -CD2_Lyso_114 CE2_Lyso_138 1 0.000000e+00 4.385791e-06 ; 0.357688 -4.385791e-06 1.425250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1079 -CD2_Lyso_114 CE3_Lyso_138 1 2.543636e-03 1.527929e-05 ; 0.426358 1.058636e-01 1.053690e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1080 -CD2_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 5.568864e-06 ; 0.364878 -5.568864e-06 7.025000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1081 -CD2_Lyso_114 CZ3_Lyso_138 1 0.000000e+00 2.612810e-06 ; 0.342578 -2.612810e-06 1.297053e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1082 -CD2_Lyso_114 CH2_Lyso_138 1 0.000000e+00 5.299235e-06 ; 0.363372 -5.299235e-06 1.395000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 877 1083 -CE1_Lyso_114 CG_Lyso_116 1 0.000000e+00 4.179773e-06 ; 0.356256 -4.179773e-06 2.050000e-06 1.531576e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 893 -CE1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.644302e-06 ; 0.329609 -1.644302e-06 1.439625e-04 1.387206e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 878 894 -CE1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.095597e-06 ; 0.355653 -4.095597e-06 3.193000e-05 1.678970e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 878 895 -CE1_Lyso_114 CA_Lyso_117 1 0.000000e+00 2.184796e-05 ; 0.408900 -2.184796e-05 5.930250e-05 5.106747e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 899 -CE1_Lyso_114 CB_Lyso_117 1 0.000000e+00 8.524794e-06 ; 0.378057 -8.524794e-06 3.728830e-03 5.336523e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 900 -CE1_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.151585e-06 ; 0.319969 -1.151585e-06 3.423285e-03 3.619437e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 878 901 -CE1_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.920619e-05 ; 0.404533 -1.920619e-05 1.587900e-04 3.586965e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 907 -CE1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 7.244124e-06 ; 0.372963 -7.244124e-06 9.410000e-05 3.187000e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 878 908 -CE1_Lyso_114 CD2_Lyso_118 1 0.000000e+00 8.756325e-06 ; 0.378902 -8.756325e-06 8.102500e-06 2.275807e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 878 909 -CE1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.580204e-05 ; 0.398009 -1.580204e-05 3.339450e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1026 -CE1_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.590299e-06 ; 0.378298 -8.590299e-06 1.276000e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1027 -CE1_Lyso_114 CG_Lyso_132 1 0.000000e+00 3.441972e-06 ; 0.350537 -3.441972e-06 1.573150e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1028 -CE1_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.095237e-06 ; 0.318634 -1.095237e-06 1.574425e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 878 1029 -CE1_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.131210e-06 ; 0.347784 -3.131210e-06 3.455725e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 878 1030 -CE1_Lyso_114 O_Lyso_132 1 5.449108e-04 8.059962e-07 ; 0.337547 9.209962e-02 8.062612e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 878 1032 -CE1_Lyso_114 CA_Lyso_133 1 3.833218e-03 1.421430e-05 ; 0.393424 2.584291e-01 2.047066e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1034 -CE1_Lyso_114 CB_Lyso_133 1 5.195663e-03 3.582588e-05 ; 0.436274 1.883758e-01 5.242398e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1035 -CE1_Lyso_114 CG_Lyso_133 1 1.046279e-02 9.530343e-05 ; 0.456994 2.871619e-01 3.579160e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1036 -CE1_Lyso_114 CD1_Lyso_133 1 1.046574e-03 1.478703e-06 ; 0.334980 1.851821e-01 4.926741e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 878 1037 -CE1_Lyso_114 CD2_Lyso_133 1 2.087904e-03 3.335605e-06 ; 0.341909 3.267282e-01 7.725367e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 878 1038 -CE1_Lyso_114 C_Lyso_133 1 2.235872e-03 7.694360e-06 ; 0.388557 1.624282e-01 3.165208e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1039 -CE1_Lyso_114 O_Lyso_133 1 9.364948e-04 1.206371e-06 ; 0.329860 1.817481e-01 4.608493e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 878 1040 -CE1_Lyso_114 N_Lyso_134 1 0.000000e+00 2.567844e-06 ; 0.342082 -2.567844e-06 1.291750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1041 -CE1_Lyso_114 CA_Lyso_134 1 0.000000e+00 2.001944e-05 ; 0.405933 -2.001944e-05 3.943500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1042 -CE1_Lyso_114 N_Lyso_135 1 0.000000e+00 2.559224e-06 ; 0.341987 -2.559224e-06 1.341500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1046 -CE1_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.420132e-05 ; 0.394482 -1.420132e-05 7.513125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1047 -CE1_Lyso_114 CB_Lyso_135 1 0.000000e+00 9.488193e-06 ; 0.381445 -9.488193e-06 4.998250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1048 -CE1_Lyso_114 O_Lyso_135 1 6.716916e-04 1.280164e-06 ; 0.352113 8.810776e-02 7.460440e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 878 1054 -CE1_Lyso_114 N_Lyso_136 1 0.000000e+00 1.675690e-06 ; 0.330128 -1.675690e-06 6.452350e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1055 -CE1_Lyso_114 CA_Lyso_136 1 8.364642e-03 5.879335e-05 ; 0.437670 2.975134e-01 4.377233e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1056 -CE1_Lyso_114 CB_Lyso_136 1 1.670445e-03 2.183687e-06 ; 0.330669 3.194583e-01 6.706948e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1057 -CE1_Lyso_114 OG_Lyso_136 1 1.303736e-03 1.494329e-06 ; 0.323501 2.843629e-01 3.389559e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 878 1058 -CE1_Lyso_114 C_Lyso_136 1 0.000000e+00 3.642275e-06 ; 0.352193 -3.642275e-06 9.450250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1059 -CE1_Lyso_114 N_Lyso_137 1 0.000000e+00 2.080671e-06 ; 0.336137 -2.080671e-06 1.093175e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1061 -CE1_Lyso_114 CA_Lyso_137 1 0.000000e+00 1.744647e-05 ; 0.401306 -1.744647e-05 1.451825e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1062 -CE1_Lyso_114 CB_Lyso_137 1 0.000000e+00 8.677920e-06 ; 0.378618 -8.677920e-06 1.164475e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1063 -CE1_Lyso_114 CZ_Lyso_137 1 0.000000e+00 4.363674e-06 ; 0.357537 -4.363674e-06 1.507750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1067 -CE1_Lyso_114 NH1_Lyso_137 1 0.000000e+00 2.342269e-06 ; 0.339471 -2.342269e-06 3.472500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1068 -CE1_Lyso_114 NH2_Lyso_137 1 0.000000e+00 2.342269e-06 ; 0.339471 -2.342269e-06 3.472500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1069 -CE1_Lyso_114 N_Lyso_138 1 0.000000e+00 1.959508e-06 ; 0.334461 -1.959508e-06 1.859375e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 878 1072 -CE1_Lyso_114 CA_Lyso_138 1 9.112741e-03 1.120503e-04 ; 0.480427 1.852785e-01 4.935978e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 878 1073 -CE1_Lyso_114 CB_Lyso_138 1 5.014406e-03 2.096929e-05 ; 0.401385 2.997748e-01 4.574013e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 878 1074 -CE1_Lyso_114 CG_Lyso_138 1 3.535487e-03 1.417906e-05 ; 0.398596 2.203895e-01 9.769830e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1075 -CE1_Lyso_114 CD1_Lyso_138 1 1.772594e-03 8.670890e-06 ; 0.412011 9.059301e-02 7.829832e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1076 -CE1_Lyso_114 CD2_Lyso_138 1 3.208087e-03 1.126877e-05 ; 0.389887 2.283262e-01 1.140019e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1077 -CE1_Lyso_114 CE2_Lyso_138 1 1.764204e-03 8.290048e-06 ; 0.409262 9.386004e-02 8.343390e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1079 -CE1_Lyso_114 CE3_Lyso_138 1 2.495423e-03 5.947780e-06 ; 0.365484 2.617420e-01 2.183281e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1080 -CE1_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.682375e-06 ; 0.343329 -2.682375e-06 1.086655e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1081 -CE1_Lyso_114 CZ3_Lyso_138 1 2.953737e-03 1.111187e-05 ; 0.394369 1.962893e-01 6.114485e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 878 1082 -CE2_Lyso_114 CG_Lyso_116 1 0.000000e+00 4.179773e-06 ; 0.356256 -4.179773e-06 2.050000e-06 1.531576e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 893 -CE2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.644302e-06 ; 0.329609 -1.644302e-06 1.439625e-04 1.387206e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 879 894 -CE2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.095597e-06 ; 0.355653 -4.095597e-06 3.193000e-05 1.678970e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 879 895 -CE2_Lyso_114 CA_Lyso_117 1 0.000000e+00 2.184796e-05 ; 0.408900 -2.184796e-05 5.930250e-05 5.106747e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 899 -CE2_Lyso_114 CB_Lyso_117 1 0.000000e+00 8.524794e-06 ; 0.378057 -8.524794e-06 3.728830e-03 5.336523e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 900 -CE2_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.151585e-06 ; 0.319969 -1.151585e-06 3.423285e-03 3.619437e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 879 901 -CE2_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.920619e-05 ; 0.404533 -1.920619e-05 1.587900e-04 3.586965e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 907 -CE2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 7.244124e-06 ; 0.372963 -7.244124e-06 9.410000e-05 3.187000e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 879 908 -CE2_Lyso_114 CD2_Lyso_118 1 0.000000e+00 8.756325e-06 ; 0.378902 -8.756325e-06 8.102500e-06 2.275807e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 879 909 -CE2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.580204e-05 ; 0.398009 -1.580204e-05 3.339450e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1026 -CE2_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.590299e-06 ; 0.378298 -8.590299e-06 1.276000e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1027 -CE2_Lyso_114 CG_Lyso_132 1 0.000000e+00 3.441972e-06 ; 0.350537 -3.441972e-06 1.573150e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1028 -CE2_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.095237e-06 ; 0.318634 -1.095237e-06 1.574425e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 879 1029 -CE2_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.131210e-06 ; 0.347784 -3.131210e-06 3.455725e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 879 1030 -CE2_Lyso_114 O_Lyso_132 1 5.449108e-04 8.059962e-07 ; 0.337547 9.209962e-02 8.062612e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 879 1032 -CE2_Lyso_114 CA_Lyso_133 1 3.833218e-03 1.421430e-05 ; 0.393424 2.584291e-01 2.047066e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1034 -CE2_Lyso_114 CB_Lyso_133 1 5.195663e-03 3.582588e-05 ; 0.436274 1.883758e-01 5.242398e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1035 -CE2_Lyso_114 CG_Lyso_133 1 1.046279e-02 9.530343e-05 ; 0.456994 2.871619e-01 3.579160e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1036 -CE2_Lyso_114 CD1_Lyso_133 1 1.046574e-03 1.478703e-06 ; 0.334980 1.851821e-01 4.926741e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 879 1037 -CE2_Lyso_114 CD2_Lyso_133 1 2.087904e-03 3.335605e-06 ; 0.341909 3.267282e-01 7.725367e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 879 1038 -CE2_Lyso_114 C_Lyso_133 1 2.235872e-03 7.694360e-06 ; 0.388557 1.624282e-01 3.165208e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1039 -CE2_Lyso_114 O_Lyso_133 1 9.364948e-04 1.206371e-06 ; 0.329860 1.817481e-01 4.608493e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 879 1040 -CE2_Lyso_114 N_Lyso_134 1 0.000000e+00 2.567844e-06 ; 0.342082 -2.567844e-06 1.291750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1041 -CE2_Lyso_114 CA_Lyso_134 1 0.000000e+00 2.001944e-05 ; 0.405933 -2.001944e-05 3.943500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1042 -CE2_Lyso_114 N_Lyso_135 1 0.000000e+00 2.559224e-06 ; 0.341987 -2.559224e-06 1.341500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1046 -CE2_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.420132e-05 ; 0.394482 -1.420132e-05 7.513125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1047 -CE2_Lyso_114 CB_Lyso_135 1 0.000000e+00 9.488193e-06 ; 0.381445 -9.488193e-06 4.998250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1048 -CE2_Lyso_114 O_Lyso_135 1 6.716916e-04 1.280164e-06 ; 0.352113 8.810776e-02 7.460440e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 879 1054 -CE2_Lyso_114 N_Lyso_136 1 0.000000e+00 1.675690e-06 ; 0.330128 -1.675690e-06 6.452350e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1055 -CE2_Lyso_114 CA_Lyso_136 1 8.364642e-03 5.879335e-05 ; 0.437670 2.975134e-01 4.377233e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1056 -CE2_Lyso_114 CB_Lyso_136 1 1.670445e-03 2.183687e-06 ; 0.330669 3.194583e-01 6.706948e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1057 -CE2_Lyso_114 OG_Lyso_136 1 1.303736e-03 1.494329e-06 ; 0.323501 2.843629e-01 3.389559e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 879 1058 -CE2_Lyso_114 C_Lyso_136 1 0.000000e+00 3.642275e-06 ; 0.352193 -3.642275e-06 9.450250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1059 -CE2_Lyso_114 N_Lyso_137 1 0.000000e+00 2.080671e-06 ; 0.336137 -2.080671e-06 1.093175e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1061 -CE2_Lyso_114 CA_Lyso_137 1 0.000000e+00 1.744647e-05 ; 0.401306 -1.744647e-05 1.451825e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1062 -CE2_Lyso_114 CB_Lyso_137 1 0.000000e+00 8.677920e-06 ; 0.378618 -8.677920e-06 1.164475e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1063 -CE2_Lyso_114 CZ_Lyso_137 1 0.000000e+00 4.363674e-06 ; 0.357537 -4.363674e-06 1.507750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1067 -CE2_Lyso_114 NH1_Lyso_137 1 0.000000e+00 2.342269e-06 ; 0.339471 -2.342269e-06 3.472500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1068 -CE2_Lyso_114 NH2_Lyso_137 1 0.000000e+00 2.342269e-06 ; 0.339471 -2.342269e-06 3.472500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1069 -CE2_Lyso_114 N_Lyso_138 1 0.000000e+00 1.959508e-06 ; 0.334461 -1.959508e-06 1.859375e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 879 1072 -CE2_Lyso_114 CA_Lyso_138 1 9.112741e-03 1.120503e-04 ; 0.480427 1.852785e-01 4.935978e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 879 1073 -CE2_Lyso_114 CB_Lyso_138 1 5.014406e-03 2.096929e-05 ; 0.401385 2.997748e-01 4.574013e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 879 1074 -CE2_Lyso_114 CG_Lyso_138 1 3.535487e-03 1.417906e-05 ; 0.398596 2.203895e-01 9.769830e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1075 -CE2_Lyso_114 CD1_Lyso_138 1 1.772594e-03 8.670890e-06 ; 0.412011 9.059301e-02 7.829832e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1076 -CE2_Lyso_114 CD2_Lyso_138 1 3.208087e-03 1.126877e-05 ; 0.389887 2.283262e-01 1.140019e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1077 -CE2_Lyso_114 CE2_Lyso_138 1 1.764204e-03 8.290048e-06 ; 0.409262 9.386004e-02 8.343390e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1079 -CE2_Lyso_114 CE3_Lyso_138 1 2.495423e-03 5.947780e-06 ; 0.365484 2.617420e-01 2.183281e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1080 -CE2_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.682375e-06 ; 0.343329 -2.682375e-06 1.086655e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1081 -CE2_Lyso_114 CZ3_Lyso_138 1 2.953737e-03 1.111187e-05 ; 0.394369 1.962893e-01 6.114485e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 879 1082 - CZ_Lyso_114 CB_Lyso_117 1 0.000000e+00 7.650662e-06 ; 0.374664 -7.650662e-06 6.644250e-05 6.218215e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 900 - CZ_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.649626e-06 ; 0.329697 -1.649626e-06 2.421850e-04 4.577247e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 880 901 - CZ_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.696045e-05 ; 0.400362 -1.696045e-05 1.857100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1026 - CZ_Lyso_114 CB_Lyso_132 1 0.000000e+00 1.118799e-05 ; 0.386719 -1.118799e-05 8.477500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1027 - CZ_Lyso_114 CG_Lyso_132 1 0.000000e+00 5.441037e-06 ; 0.364172 -5.441037e-06 9.725000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1028 - CZ_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.586255e-06 ; 0.351739 -3.586255e-06 1.085175e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 880 1030 - CZ_Lyso_114 C_Lyso_132 1 0.000000e+00 3.032961e-06 ; 0.346861 -3.032961e-06 4.453575e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1031 - CZ_Lyso_114 O_Lyso_132 1 0.000000e+00 9.479422e-07 ; 0.314822 -9.479422e-07 5.111625e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 880 1032 - CZ_Lyso_114 N_Lyso_133 1 0.000000e+00 1.718592e-06 ; 0.330825 -1.718592e-06 5.346100e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1033 - CZ_Lyso_114 CA_Lyso_133 1 3.402426e-03 1.308841e-05 ; 0.395837 2.211212e-01 9.909823e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1034 - CZ_Lyso_114 CB_Lyso_133 1 3.413704e-03 2.343273e-05 ; 0.435946 1.243280e-01 1.508846e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1035 - CZ_Lyso_114 CG_Lyso_133 1 1.075467e-02 1.141920e-04 ; 0.468820 2.532205e-01 1.849886e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1036 - CZ_Lyso_114 CD1_Lyso_133 1 1.259949e-03 2.221121e-06 ; 0.347565 1.786790e-01 4.341507e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 880 1037 - CZ_Lyso_114 CD2_Lyso_133 1 3.187206e-03 7.799845e-06 ; 0.367096 3.255924e-01 7.556621e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 880 1038 - CZ_Lyso_114 C_Lyso_133 1 1.330797e-03 4.425661e-06 ; 0.386347 1.000428e-01 9.409272e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1039 - CZ_Lyso_114 O_Lyso_133 1 7.716314e-04 9.891593e-07 ; 0.329592 1.504851e-01 2.509242e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 880 1040 - CZ_Lyso_114 N_Lyso_134 1 0.000000e+00 3.599983e-06 ; 0.351851 -3.599983e-06 1.400000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1041 - CZ_Lyso_114 CA_Lyso_134 1 0.000000e+00 2.198032e-05 ; 0.409106 -2.198032e-05 1.460500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1042 - CZ_Lyso_114 N_Lyso_135 1 0.000000e+00 3.766394e-06 ; 0.353178 -3.766394e-06 6.750000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1046 - CZ_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.667450e-05 ; 0.399795 -1.667450e-05 2.146550e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1047 - CZ_Lyso_114 CB_Lyso_135 1 0.000000e+00 9.487235e-06 ; 0.381442 -9.487235e-06 5.003250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1048 - CZ_Lyso_114 C_Lyso_135 1 0.000000e+00 2.913427e-06 ; 0.345701 -2.913427e-06 6.036550e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1053 - CZ_Lyso_114 O_Lyso_135 1 0.000000e+00 8.467549e-07 ; 0.311874 -8.467549e-07 1.147892e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 880 1054 - CZ_Lyso_114 N_Lyso_136 1 0.000000e+00 1.838923e-06 ; 0.332696 -1.838923e-06 3.154600e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1055 - CZ_Lyso_114 CA_Lyso_136 1 9.055540e-03 6.856348e-05 ; 0.443129 2.990032e-01 4.505898e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1056 - CZ_Lyso_114 CB_Lyso_136 1 1.993231e-03 2.948349e-06 ; 0.337549 3.368807e-01 9.411478e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1057 - CZ_Lyso_114 OG_Lyso_136 1 1.600385e-03 2.106616e-06 ; 0.331050 3.039508e-01 4.960933e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 880 1058 - CZ_Lyso_114 C_Lyso_136 1 0.000000e+00 3.027186e-06 ; 0.346806 -3.027186e-06 4.519500e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1059 - CZ_Lyso_114 N_Lyso_137 1 0.000000e+00 1.761273e-06 ; 0.331502 -1.761273e-06 4.433825e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1061 - CZ_Lyso_114 CA_Lyso_137 1 0.000000e+00 1.523278e-05 ; 0.396794 -1.523278e-05 4.455625e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1062 - CZ_Lyso_114 CB_Lyso_137 1 0.000000e+00 7.928328e-06 ; 0.375778 -7.928328e-06 2.546450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1063 - CZ_Lyso_114 NH1_Lyso_137 1 0.000000e+00 2.357814e-06 ; 0.339658 -2.357814e-06 3.243750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1068 - CZ_Lyso_114 NH2_Lyso_137 1 0.000000e+00 2.357814e-06 ; 0.339658 -2.357814e-06 3.243750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 880 1069 - CZ_Lyso_114 C_Lyso_137 1 0.000000e+00 4.812318e-06 ; 0.360465 -4.812318e-06 4.815000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1070 - CZ_Lyso_114 CA_Lyso_138 1 1.340486e-02 1.563521e-04 ; 0.476219 2.873166e-01 3.589943e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 880 1073 - CZ_Lyso_114 CB_Lyso_138 1 3.160289e-03 7.508927e-06 ; 0.365293 3.325184e-01 8.646049e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 880 1074 - CZ_Lyso_114 CG_Lyso_138 1 2.894385e-03 7.115069e-06 ; 0.367370 2.943563e-01 4.116596e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1075 - CZ_Lyso_114 CD1_Lyso_138 1 2.755565e-03 8.938334e-06 ; 0.384746 2.123756e-01 8.360054e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1076 - CZ_Lyso_114 CD2_Lyso_138 1 2.791931e-03 6.804405e-06 ; 0.366844 2.863908e-01 3.525893e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1077 - CZ_Lyso_114 NE1_Lyso_138 1 1.453516e-03 4.555263e-06 ; 0.382545 1.159488e-01 1.281983e-02 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 880 1078 - CZ_Lyso_114 CE2_Lyso_138 1 2.759840e-03 1.014590e-05 ; 0.392857 1.876797e-01 5.171920e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1079 - CZ_Lyso_114 CE3_Lyso_138 1 2.291713e-03 4.366671e-06 ; 0.352099 3.006837e-01 4.655570e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1080 - CZ_Lyso_114 CZ2_Lyso_138 1 1.359270e-03 6.500702e-06 ; 0.410465 7.105441e-02 5.354865e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1081 - CZ_Lyso_114 CZ3_Lyso_138 1 3.332975e-03 1.198086e-05 ; 0.391390 2.318015e-01 1.219723e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1082 - CZ_Lyso_114 CH2_Lyso_138 1 1.629613e-03 8.046545e-06 ; 0.412655 8.250863e-02 6.690825e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 880 1083 - C_Lyso_114 OG1_Lyso_115 1 0.000000e+00 6.151590e-06 ; 0.367916 -6.151590e-06 9.966251e-01 8.413217e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 881 886 - C_Lyso_114 CG2_Lyso_115 1 0.000000e+00 1.980430e-05 ; 0.405568 -1.980430e-05 9.851682e-01 9.877425e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 881 887 - C_Lyso_114 O_Lyso_115 1 0.000000e+00 6.767344e-06 ; 0.370853 -6.767344e-06 9.997693e-01 9.366102e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 881 889 - C_Lyso_114 N_Lyso_116 1 0.000000e+00 1.268926e-06 ; 0.322567 -1.268926e-06 9.999918e-01 9.904848e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 881 890 - C_Lyso_114 CA_Lyso_116 1 0.000000e+00 4.986923e-06 ; 0.361537 -4.986923e-06 9.999004e-01 9.158129e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 881 891 - C_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.300046e-05 ; 0.391588 -1.300046e-05 5.124856e-01 2.468880e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 881 892 - C_Lyso_114 CG_Lyso_116 1 0.000000e+00 7.759687e-06 ; 0.375106 -7.759687e-06 2.393715e-02 6.366350e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 881 893 - C_Lyso_114 OD1_Lyso_116 1 0.000000e+00 6.151635e-07 ; 0.303680 -6.151635e-07 4.795479e-02 5.670751e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 881 894 - C_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.801924e-06 ; 0.344578 -2.801924e-06 2.857325e-04 7.619488e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 881 895 - C_Lyso_114 C_Lyso_116 1 2.734377e-03 1.308260e-05 ; 0.410493 1.428772e-01 9.835148e-01 6.111953e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 881 896 - C_Lyso_114 N_Lyso_117 1 1.949470e-03 3.903579e-06 ; 0.355024 2.433941e-01 9.993538e-01 8.795302e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 881 898 - C_Lyso_114 CA_Lyso_117 1 4.694253e-03 2.555967e-05 ; 0.419435 2.155350e-01 9.994657e-01 1.512064e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 881 899 - C_Lyso_114 CB_Lyso_117 1 4.041108e-03 1.907377e-05 ; 0.409565 2.140447e-01 9.632806e-01 1.500171e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 881 900 - C_Lyso_114 OG_Lyso_117 1 1.696593e-03 3.244959e-06 ; 0.352321 2.217616e-01 5.108486e-01 6.847167e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 881 901 - C_Lyso_114 C_Lyso_117 1 7.867321e-03 4.896276e-05 ; 0.428884 3.160297e-01 6.274373e-01 2.501650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 881 902 - C_Lyso_114 N_Lyso_118 1 3.046997e-03 6.829210e-06 ; 0.361757 3.398706e-01 9.974874e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 881 904 - C_Lyso_114 CA_Lyso_118 1 9.186519e-03 6.207588e-05 ; 0.434806 3.398749e-01 9.975699e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 881 905 - C_Lyso_114 CB_Lyso_118 1 4.301637e-03 1.361034e-05 ; 0.383153 3.398901e-01 9.978654e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 881 906 - C_Lyso_114 CG_Lyso_118 1 2.758650e-03 5.596536e-06 ; 0.355798 3.399492e-01 9.990130e-01 8.213975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 881 907 - C_Lyso_114 CD1_Lyso_118 1 2.772447e-03 5.663933e-06 ; 0.356212 3.392723e-01 9.859494e-01 2.498075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 881 908 - C_Lyso_114 CD2_Lyso_118 1 5.407704e-03 2.688061e-05 ; 0.413115 2.719735e-01 2.663881e-01 2.500550e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 881 909 - C_Lyso_114 CG_Lyso_132 1 0.000000e+00 4.186700e-06 ; 0.356306 -4.186700e-06 2.365250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 881 1028 - C_Lyso_114 CD1_Lyso_133 1 0.000000e+00 1.078585e-05 ; 0.385542 -1.078585e-05 2.800000e-07 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 881 1037 - C_Lyso_114 CD2_Lyso_133 1 0.000000e+00 5.757189e-06 ; 0.365890 -5.757189e-06 3.178875e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 881 1038 - O_Lyso_114 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 882 - O_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.307049e-05 ; 0.391764 -1.307049e-05 9.999980e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 885 - O_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.176920e-06 ; 0.320550 -1.176920e-06 1.450375e-04 7.457554e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 882 886 - O_Lyso_114 CG2_Lyso_115 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.712702e-02 3.282054e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 882 887 - O_Lyso_114 C_Lyso_115 1 0.000000e+00 3.623030e-07 ; 0.290573 -3.623030e-07 9.999967e-01 9.984507e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 888 - O_Lyso_114 O_Lyso_115 1 0.000000e+00 2.420900e-06 ; 0.340407 -2.420900e-06 9.999909e-01 9.675949e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 882 889 - O_Lyso_114 N_Lyso_116 1 0.000000e+00 6.422223e-07 ; 0.304771 -6.422223e-07 9.997284e-01 8.480797e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 882 890 - O_Lyso_114 CA_Lyso_116 1 0.000000e+00 1.660336e-06 ; 0.329875 -1.660336e-06 9.997033e-01 6.928475e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 891 - O_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.963209e-05 ; 0.405273 -1.963209e-05 1.503206e-01 2.460741e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 882 892 - O_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.154229e-05 ; 0.387725 -1.154229e-05 7.900022e-03 1.372280e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 893 - O_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.275166e-06 ; 0.356927 -4.275166e-06 5.750868e-02 3.070527e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 882 894 - O_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.891228e-06 ; 0.345480 -2.891228e-06 2.558000e-05 1.269118e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 882 895 - O_Lyso_114 C_Lyso_116 1 8.835255e-04 1.228917e-06 ; 0.334106 1.588019e-01 9.977691e-01 4.549303e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 896 - O_Lyso_114 O_Lyso_116 1 1.965346e-03 9.803900e-06 ; 0.413358 9.849609e-02 9.003940e-01 1.326267e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 882 897 - O_Lyso_114 N_Lyso_117 1 3.091083e-04 1.124291e-07 ; 0.267174 2.124627e-01 9.990890e-01 1.604546e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 882 898 - O_Lyso_114 CA_Lyso_117 1 7.863736e-04 8.117424e-07 ; 0.317906 1.904494e-01 9.991355e-01 2.461925e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 899 - O_Lyso_114 CB_Lyso_117 1 8.029835e-04 8.024453e-07 ; 0.316192 2.008805e-01 9.979636e-01 2.007586e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 882 900 - O_Lyso_114 OG_Lyso_117 1 2.407671e-04 7.286497e-08 ; 0.259112 1.988911e-01 6.266141e-01 1.310268e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 882 901 - O_Lyso_114 C_Lyso_117 1 1.567207e-03 1.806492e-06 ; 0.323806 3.399042e-01 9.981394e-01 1.039225e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 902 - O_Lyso_114 O_Lyso_117 1 6.050536e-03 3.757711e-05 ; 0.428734 2.435591e-01 7.771949e-01 6.818170e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 882 903 - O_Lyso_114 N_Lyso_118 1 3.388705e-04 8.444750e-08 ; 0.250857 3.399544e-01 9.991138e-01 2.466975e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 882 904 - O_Lyso_114 CA_Lyso_118 1 1.964203e-03 2.837077e-06 ; 0.336213 3.399708e-01 9.994331e-01 3.583600e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 905 - O_Lyso_114 CB_Lyso_118 1 1.101242e-03 8.918032e-07 ; 0.305303 3.399669e-01 9.993565e-01 7.799675e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 882 906 - O_Lyso_114 CG_Lyso_118 1 9.700110e-04 6.990673e-07 ; 0.299427 3.364917e-01 9.994945e-01 1.439132e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 907 - O_Lyso_114 CD1_Lyso_118 1 1.695387e-03 2.121922e-06 ; 0.328279 3.386478e-01 9.740482e-01 7.382050e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 882 908 - O_Lyso_114 CD2_Lyso_118 1 2.533466e-03 5.182472e-06 ; 0.356290 3.096231e-01 5.539449e-01 2.500725e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 882 909 - O_Lyso_114 C_Lyso_118 1 0.000000e+00 8.687050e-07 ; 0.312540 -8.687050e-07 9.631325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 910 - O_Lyso_114 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 911 - O_Lyso_114 N_Lyso_119 1 0.000000e+00 7.635521e-07 ; 0.309198 -7.635521e-07 2.703500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 882 912 - O_Lyso_114 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 922 - O_Lyso_114 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 930 - O_Lyso_114 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 938 - O_Lyso_114 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 944 - O_Lyso_114 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 947 - O_Lyso_114 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 953 - O_Lyso_114 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 956 - O_Lyso_114 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 965 - O_Lyso_114 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 976 - O_Lyso_114 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 990 - O_Lyso_114 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 995 - O_Lyso_114 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 996 - O_Lyso_114 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 998 - O_Lyso_114 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1004 - O_Lyso_114 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1005 - O_Lyso_114 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1007 - O_Lyso_114 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1012 - O_Lyso_114 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1017 - O_Lyso_114 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1024 - O_Lyso_114 CG_Lyso_132 1 0.000000e+00 1.586399e-06 ; 0.328625 -1.586399e-06 3.102500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 882 1028 - O_Lyso_114 OD1_Lyso_132 1 1.839032e-03 5.627185e-06 ; 0.381022 1.502544e-01 2.498012e-02 7.325000e-07 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 882 1029 - O_Lyso_114 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1032 - O_Lyso_114 CG_Lyso_133 1 0.000000e+00 9.228050e-06 ; 0.380562 -9.228050e-06 4.175000e-07 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 882 1036 - O_Lyso_114 CD1_Lyso_133 1 0.000000e+00 2.639582e-06 ; 0.342869 -2.639582e-06 9.135000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 882 1037 - O_Lyso_114 CD2_Lyso_133 1 0.000000e+00 1.680070e-06 ; 0.330200 -1.680070e-06 6.202075e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 882 1038 - O_Lyso_114 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1040 - O_Lyso_114 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1045 - O_Lyso_114 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1054 - O_Lyso_114 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1060 - O_Lyso_114 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1071 - O_Lyso_114 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1085 - O_Lyso_114 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1097 - O_Lyso_114 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1102 - O_Lyso_114 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1105 - O_Lyso_114 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1111 - O_Lyso_114 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1114 - O_Lyso_114 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1121 - O_Lyso_114 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1128 - O_Lyso_114 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1133 - O_Lyso_114 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1136 - O_Lyso_114 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1147 - O_Lyso_114 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1152 - O_Lyso_114 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1161 - O_Lyso_114 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1172 - O_Lyso_114 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1179 - O_Lyso_114 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1187 - O_Lyso_114 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1194 - O_Lyso_114 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1201 - O_Lyso_114 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1206 - O_Lyso_114 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1217 - O_Lyso_114 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1224 - O_Lyso_114 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1228 - O_Lyso_114 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1235 - O_Lyso_114 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1249 - O_Lyso_114 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1254 - O_Lyso_114 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1255 - O_Lyso_114 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1257 - O_Lyso_114 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1262 - O_Lyso_114 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 882 1274 - O_Lyso_114 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1283 - O_Lyso_114 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 882 1284 - N_Lyso_115 CA_Lyso_116 1 0.000000e+00 4.963933e-06 ; 0.361398 -4.963933e-06 1.000000e+00 9.999585e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 883 891 - N_Lyso_115 CB_Lyso_116 1 0.000000e+00 6.312429e-06 ; 0.368708 -6.312429e-06 2.629356e-01 1.971162e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 883 892 - N_Lyso_115 CG_Lyso_116 1 0.000000e+00 4.818534e-07 ; 0.297561 -4.818534e-07 3.980380e-03 2.009403e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 883 893 - N_Lyso_115 OD1_Lyso_116 1 0.000000e+00 8.381120e-07 ; 0.311608 -8.381120e-07 2.067103e-02 2.053106e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 883 894 - N_Lyso_115 ND2_Lyso_116 1 0.000000e+00 9.994195e-07 ; 0.316212 -9.994195e-07 1.649580e-03 2.555507e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 883 895 - N_Lyso_115 C_Lyso_116 1 1.519336e-03 7.893456e-06 ; 0.416168 7.311064e-02 1.451141e-01 3.501778e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 883 896 - N_Lyso_115 N_Lyso_117 1 3.362607e-03 1.217048e-05 ; 0.391837 2.322653e-01 2.407218e-01 2.630447e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 883 898 - N_Lyso_115 CA_Lyso_117 1 1.134559e-02 1.282831e-04 ; 0.473759 2.508562e-01 1.826147e-01 1.390112e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 883 899 - N_Lyso_115 OG_Lyso_117 1 0.000000e+00 8.313762e-07 ; 0.311398 -8.313762e-07 2.501650e-04 1.093905e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 883 901 - N_Lyso_115 N_Lyso_118 1 2.624036e-03 1.029297e-05 ; 0.397126 1.672396e-01 3.475639e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 883 904 - N_Lyso_115 CA_Lyso_118 1 1.257074e-02 1.325598e-04 ; 0.468283 2.980232e-01 4.420842e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 883 905 - N_Lyso_115 CB_Lyso_118 1 6.162961e-03 2.837969e-05 ; 0.407884 3.345886e-01 9.001210e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 883 906 - N_Lyso_115 CG_Lyso_118 1 5.419185e-03 2.167221e-05 ; 0.398408 3.387699e-01 9.763649e-01 2.841600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 883 907 - N_Lyso_115 CD1_Lyso_118 1 3.392040e-03 8.674926e-06 ; 0.369800 3.315860e-01 8.490700e-01 2.492775e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 883 908 - N_Lyso_115 CD2_Lyso_118 1 1.767768e-03 5.902792e-06 ; 0.386609 1.323528e-01 1.763660e-02 3.008500e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 883 909 - N_Lyso_115 NH1_Lyso_119 1 0.000000e+00 1.341339e-06 ; 0.324062 -1.341339e-06 3.980000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 883 919 - N_Lyso_115 NH2_Lyso_119 1 0.000000e+00 1.341339e-06 ; 0.324062 -1.341339e-06 3.980000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 883 920 - N_Lyso_115 OD1_Lyso_132 1 0.000000e+00 7.489361e-07 ; 0.308700 -7.489361e-07 3.306500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 883 1029 - N_Lyso_115 ND2_Lyso_132 1 0.000000e+00 2.948990e-06 ; 0.346050 -2.948990e-06 2.415000e-06 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 883 1030 - CA_Lyso_115 CB_Lyso_116 1 0.000000e+00 5.154473e-05 ; 0.439220 -5.154473e-05 9.999986e-01 9.999870e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 892 - CA_Lyso_115 CG_Lyso_116 1 0.000000e+00 2.338877e-05 ; 0.411229 -2.338877e-05 5.918824e-01 6.369381e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 893 - CA_Lyso_115 OD1_Lyso_116 1 0.000000e+00 8.598085e-06 ; 0.378327 -8.598085e-06 3.465365e-01 3.314814e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 884 894 - CA_Lyso_115 ND2_Lyso_116 1 0.000000e+00 3.848623e-05 ; 0.428656 -3.848623e-05 1.359229e-01 3.406799e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 884 895 - CA_Lyso_115 C_Lyso_116 1 0.000000e+00 9.716455e-06 ; 0.382201 -9.716455e-06 9.999991e-01 9.999972e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 896 - CA_Lyso_115 O_Lyso_116 1 0.000000e+00 3.154242e-05 ; 0.421607 -3.154242e-05 2.392244e-01 6.937348e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 884 897 - CA_Lyso_115 N_Lyso_117 1 0.000000e+00 4.916659e-06 ; 0.361110 -4.916659e-06 1.000000e+00 4.684089e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 898 - CA_Lyso_115 CA_Lyso_117 1 0.000000e+00 3.100440e-05 ; 0.421003 -3.100440e-05 9.997785e-01 4.538087e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 884 899 - CA_Lyso_115 CB_Lyso_117 1 0.000000e+00 5.695244e-05 ; 0.442887 -5.695244e-05 2.414813e-01 1.090581e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 900 - CA_Lyso_115 OG_Lyso_117 1 0.000000e+00 3.181239e-06 ; 0.348244 -3.181239e-06 1.977057e-03 3.810038e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 884 901 - CA_Lyso_115 C_Lyso_117 1 9.889415e-03 1.338973e-04 ; 0.488203 1.826037e-01 5.778667e-01 1.658576e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 902 - CA_Lyso_115 N_Lyso_118 1 5.980650e-03 2.720943e-05 ; 0.407063 3.286376e-01 9.933419e-01 1.666275e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 904 - CA_Lyso_115 CA_Lyso_118 1 8.356162e-03 6.643783e-05 ; 0.446754 2.627473e-01 9.972261e-01 6.024025e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 884 905 - CA_Lyso_115 CB_Lyso_118 1 2.878202e-03 7.719542e-06 ; 0.372745 2.682817e-01 9.975785e-01 5.411305e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 906 - CA_Lyso_115 CG_Lyso_118 1 4.189620e-03 1.794916e-05 ; 0.403006 2.444811e-01 9.978202e-01 8.598132e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 884 907 - CA_Lyso_115 CD1_Lyso_118 1 3.513128e-03 1.085508e-05 ; 0.381642 2.842464e-01 9.854364e-01 3.918875e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 884 908 - CA_Lyso_115 CD2_Lyso_118 1 7.073791e-03 5.814788e-05 ; 0.449242 2.151348e-01 2.522023e-01 3.845307e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 884 909 - CA_Lyso_115 C_Lyso_118 1 1.591684e-02 2.128924e-04 ; 0.487211 2.975047e-01 4.376491e-01 3.703500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 910 - CA_Lyso_115 N_Lyso_119 1 1.146028e-02 1.014488e-04 ; 0.454823 3.236559e-01 7.277356e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 912 - CA_Lyso_115 CA_Lyso_119 1 3.642204e-02 1.023954e-03 ; 0.551424 3.238831e-01 7.309576e-01 1.313740e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 884 913 - CA_Lyso_115 CB_Lyso_119 1 2.468531e-02 4.835295e-04 ; 0.519195 3.150607e-01 6.157249e-01 5.315450e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 914 - CA_Lyso_115 CG_Lyso_119 1 1.409260e-02 2.085797e-04 ; 0.495504 2.380402e-01 1.377041e-01 9.153625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 915 - CA_Lyso_115 CD_Lyso_119 1 1.132447e-02 1.573851e-04 ; 0.490333 2.037098e-01 7.063602e-02 1.288440e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 884 916 - CA_Lyso_115 NE_Lyso_119 1 5.698932e-03 4.849537e-05 ; 0.451840 1.674275e-01 3.488360e-02 4.081750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 917 - CA_Lyso_115 CZ_Lyso_119 1 5.333892e-03 3.639273e-05 ; 0.435507 1.954401e-01 9.200510e-02 2.057385e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 918 - CA_Lyso_115 NH1_Lyso_119 1 2.910031e-03 1.008441e-05 ; 0.389008 2.099350e-01 9.527994e-02 1.607297e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 919 - CA_Lyso_115 NH2_Lyso_119 1 2.910031e-03 1.008441e-05 ; 0.389008 2.099350e-01 9.527994e-02 1.607297e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 884 920 - CA_Lyso_115 CG_Lyso_132 1 0.000000e+00 2.243338e-05 ; 0.409802 -2.243338e-05 1.161000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 884 1028 - CA_Lyso_115 OD1_Lyso_132 1 0.000000e+00 6.222448e-06 ; 0.368268 -6.222448e-06 4.993750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 884 1029 - CA_Lyso_115 ND2_Lyso_132 1 0.000000e+00 2.015990e-05 ; 0.406170 -2.015990e-05 3.655250e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 884 1030 - CB_Lyso_115 CA_Lyso_116 1 0.000000e+00 4.147038e-05 ; 0.431332 -4.147038e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 885 891 - CB_Lyso_115 CB_Lyso_116 1 0.000000e+00 1.949534e-05 ; 0.405037 -1.949534e-05 9.997683e-01 9.279558e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 885 892 - CB_Lyso_115 CG_Lyso_116 1 2.504948e-03 2.045163e-05 ; 0.448733 7.670247e-02 4.950095e-01 1.113934e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 885 893 - CB_Lyso_115 OD1_Lyso_116 1 1.111971e-03 3.459920e-06 ; 0.382087 8.934305e-02 3.586922e-01 6.312740e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 885 894 - CB_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.424140e-05 ; 0.394575 -1.424140e-05 1.809590e-01 7.317617e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 885 895 - CB_Lyso_115 C_Lyso_116 1 0.000000e+00 3.999878e-05 ; 0.430035 -3.999878e-05 8.163708e-01 7.785779e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 885 896 - CB_Lyso_115 N_Lyso_117 1 0.000000e+00 6.419351e-06 ; 0.369225 -6.419351e-06 2.278192e-03 1.670597e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 898 - CB_Lyso_115 CA_Lyso_117 1 0.000000e+00 7.652381e-05 ; 0.453924 -7.652381e-05 2.808525e-04 2.694265e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 885 899 - CB_Lyso_115 N_Lyso_118 1 0.000000e+00 8.784199e-06 ; 0.379002 -8.784199e-06 1.229750e-03 3.533187e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 904 - CB_Lyso_115 CA_Lyso_118 1 2.012685e-02 5.795833e-04 ; 0.553635 1.747333e-01 4.915534e-01 1.644159e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 885 905 - CB_Lyso_115 CB_Lyso_118 1 1.227924e-02 1.599556e-04 ; 0.485070 2.356586e-01 8.722620e-01 8.922872e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 885 906 - CB_Lyso_115 CG_Lyso_118 1 1.504561e-02 2.897026e-04 ; 0.517715 1.953473e-01 8.453112e-01 1.893672e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 885 907 - CB_Lyso_115 CD1_Lyso_118 1 8.947181e-03 9.157059e-05 ; 0.465956 2.185528e-01 7.045658e-01 1.005167e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 885 908 - CB_Lyso_115 CD2_Lyso_118 1 0.000000e+00 3.965778e-05 ; 0.429728 -3.965778e-05 1.562072e-02 1.016269e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 885 909 - CB_Lyso_115 C_Lyso_118 1 0.000000e+00 1.964950e-05 ; 0.405303 -1.964950e-05 4.756250e-05 1.034625e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 885 910 - CB_Lyso_115 N_Lyso_119 1 0.000000e+00 8.334688e-06 ; 0.377347 -8.334688e-06 6.929950e-04 7.510625e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 912 - CB_Lyso_115 CA_Lyso_119 1 1.159513e-02 3.903727e-04 ; 0.568243 8.610174e-02 8.171263e-03 1.531645e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 885 913 - CB_Lyso_115 CB_Lyso_119 1 1.556574e-02 3.545037e-04 ; 0.532405 1.708672e-01 4.956658e-02 1.787357e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 885 914 - CB_Lyso_115 CG_Lyso_119 1 1.186956e-02 2.074943e-04 ; 0.509443 1.697473e-01 9.146782e-02 3.370920e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 885 915 - CB_Lyso_115 CD_Lyso_119 1 7.393337e-03 9.897050e-05 ; 0.487279 1.380750e-01 7.212336e-02 4.920725e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 885 916 - CB_Lyso_115 NE_Lyso_119 1 4.251644e-03 2.748229e-05 ; 0.431601 1.644375e-01 4.989986e-02 2.039017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 917 - CB_Lyso_115 CZ_Lyso_119 1 2.399270e-03 8.824309e-06 ; 0.392886 1.630864e-01 1.248847e-01 5.238915e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 885 918 - CB_Lyso_115 NH1_Lyso_119 1 1.334846e-03 2.582143e-06 ; 0.352987 1.725132e-01 1.350960e-01 4.718070e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 919 - CB_Lyso_115 NH2_Lyso_119 1 1.334846e-03 2.582143e-06 ; 0.352987 1.725132e-01 1.350960e-01 4.718070e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 885 920 -OG1_Lyso_115 O_Lyso_115 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.546063e-01 7.609633e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 886 889 -OG1_Lyso_115 N_Lyso_116 1 0.000000e+00 6.898174e-07 ; 0.306592 -6.898174e-07 8.115988e-01 6.743352e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 886 890 -OG1_Lyso_115 CA_Lyso_116 1 0.000000e+00 5.268958e-06 ; 0.363198 -5.268958e-06 5.997716e-01 4.990345e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 886 891 -OG1_Lyso_115 CB_Lyso_116 1 1.675961e-03 8.580565e-06 ; 0.415153 8.183743e-02 3.059944e-01 6.231528e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 886 892 -OG1_Lyso_115 CG_Lyso_116 1 8.726396e-04 2.009090e-06 ; 0.363380 9.475681e-02 1.635560e-01 2.590855e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 886 893 -OG1_Lyso_115 OD1_Lyso_116 1 2.325408e-04 1.394130e-07 ; 0.290380 9.696952e-02 1.307847e-01 1.984482e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 886 894 -OG1_Lyso_115 ND2_Lyso_116 1 2.502062e-04 2.142192e-07 ; 0.308149 7.305967e-02 8.994195e-02 2.172560e-02 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 886 895 -OG1_Lyso_115 CB_Lyso_118 1 0.000000e+00 3.396671e-06 ; 0.350150 -3.396671e-06 7.885025e-04 3.383062e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 886 906 -OG1_Lyso_115 CG_Lyso_118 1 0.000000e+00 2.228834e-06 ; 0.338070 -2.228834e-06 2.286147e-03 7.283235e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 886 907 -OG1_Lyso_115 CD1_Lyso_118 1 0.000000e+00 2.538363e-05 ; 0.414044 -2.538363e-05 1.433166e-02 4.314237e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 886 908 -OG1_Lyso_115 CD2_Lyso_118 1 0.000000e+00 3.202367e-06 ; 0.348436 -3.202367e-06 1.171700e-04 4.214200e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 886 909 -OG1_Lyso_115 CD_Lyso_119 1 0.000000e+00 3.959275e-06 ; 0.354651 -3.959275e-06 8.238250e-05 1.221625e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 886 916 -OG1_Lyso_115 NE_Lyso_119 1 0.000000e+00 8.878856e-07 ; 0.313110 -8.878856e-07 1.423675e-04 4.902725e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 886 917 -OG1_Lyso_115 CZ_Lyso_119 1 1.047175e-03 2.583278e-06 ; 0.367586 1.061226e-01 1.500645e-02 1.905770e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 886 918 -OG1_Lyso_115 NH1_Lyso_119 1 3.861172e-04 3.136650e-07 ; 0.305462 1.188262e-01 2.251636e-02 2.233615e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 886 919 -OG1_Lyso_115 NH2_Lyso_119 1 3.861172e-04 3.136650e-07 ; 0.305462 1.188262e-01 2.251636e-02 2.233615e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 886 920 -CG2_Lyso_115 O_Lyso_115 1 0.000000e+00 3.555434e-06 ; 0.351486 -3.555434e-06 9.798708e-01 9.049327e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 887 889 -CG2_Lyso_115 N_Lyso_116 1 0.000000e+00 9.568126e-06 ; 0.381712 -9.568126e-06 9.954720e-01 9.701879e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 887 890 -CG2_Lyso_115 CA_Lyso_116 1 0.000000e+00 4.172639e-05 ; 0.431553 -4.172639e-05 5.768842e-01 6.543498e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 887 891 -CG2_Lyso_115 CB_Lyso_116 1 0.000000e+00 3.760278e-05 ; 0.427827 -3.760278e-05 9.952120e-02 1.270871e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 887 892 -CG2_Lyso_115 CG_Lyso_116 1 0.000000e+00 1.249924e-05 ; 0.390308 -1.249924e-05 5.529924e-02 3.133300e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 887 893 -CG2_Lyso_115 OD1_Lyso_116 1 0.000000e+00 5.832689e-06 ; 0.366288 -5.832689e-06 7.841896e-02 2.284750e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 887 894 -CG2_Lyso_115 ND2_Lyso_116 1 0.000000e+00 4.906899e-06 ; 0.361050 -4.906899e-06 1.972994e-02 2.344751e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 887 895 -CG2_Lyso_115 C_Lyso_116 1 0.000000e+00 8.202457e-06 ; 0.376844 -8.202457e-06 1.275250e-05 2.242350e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 887 896 -CG2_Lyso_115 CA_Lyso_118 1 0.000000e+00 3.280521e-04 ; 0.512462 -3.280521e-04 1.769842e-02 7.652795e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 887 905 -CG2_Lyso_115 CB_Lyso_118 1 6.347814e-03 5.249953e-05 ; 0.449699 1.918814e-01 1.890720e-01 4.530897e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 887 906 -CG2_Lyso_115 CG_Lyso_118 1 8.049543e-03 1.035825e-04 ; 0.484082 1.563853e-01 2.424403e-01 1.158583e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 887 907 -CG2_Lyso_115 CD1_Lyso_118 1 3.813937e-03 1.796304e-05 ; 0.409419 2.024451e-01 3.585615e-01 6.996980e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 887 908 -CG2_Lyso_115 CD2_Lyso_118 1 0.000000e+00 3.051605e-05 ; 0.420446 -3.051605e-05 8.599020e-03 5.971865e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 887 909 -CG2_Lyso_115 N_Lyso_119 1 0.000000e+00 3.359518e-06 ; 0.349829 -3.359518e-06 3.042575e-04 2.669550e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 887 912 -CG2_Lyso_115 CA_Lyso_119 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 5.495145e-03 1.562372e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 887 913 -CG2_Lyso_115 CB_Lyso_119 1 8.017093e-03 9.189803e-05 ; 0.474841 1.748508e-01 4.030060e-02 1.151230e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 887 914 -CG2_Lyso_115 CG_Lyso_119 1 3.199731e-03 1.872786e-05 ; 0.424518 1.366717e-01 5.266830e-02 3.692780e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 887 915 -CG2_Lyso_115 CD_Lyso_119 1 1.357208e-03 4.247439e-06 ; 0.382455 1.084191e-01 4.535506e-02 5.508382e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 887 916 -CG2_Lyso_115 NE_Lyso_119 1 7.068759e-04 8.799008e-07 ; 0.327981 1.419687e-01 3.311971e-02 2.094872e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 887 917 -CG2_Lyso_115 CZ_Lyso_119 1 1.104168e-03 1.774841e-06 ; 0.342258 1.717319e-01 8.402998e-02 2.979577e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 887 918 -CG2_Lyso_115 NH1_Lyso_119 1 7.990047e-04 1.001538e-06 ; 0.328362 1.593570e-01 9.471364e-02 4.272077e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 887 919 -CG2_Lyso_115 NH2_Lyso_119 1 7.990047e-04 1.001538e-06 ; 0.328362 1.593570e-01 9.471364e-02 4.272077e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 887 920 - C_Lyso_115 CG_Lyso_116 1 0.000000e+00 7.096458e-06 ; 0.372323 -7.096458e-06 8.718741e-01 9.353827e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 888 893 - C_Lyso_115 OD1_Lyso_116 1 0.000000e+00 2.747910e-06 ; 0.344020 -2.747910e-06 4.913223e-01 4.195228e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 888 894 - C_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.063010e-05 ; 0.385075 -1.063010e-05 1.695990e-01 4.919020e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 888 895 - C_Lyso_115 O_Lyso_116 1 0.000000e+00 3.596813e-06 ; 0.351825 -3.596813e-06 9.974300e-01 9.157777e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 888 897 - C_Lyso_115 N_Lyso_117 1 0.000000e+00 1.346594e-06 ; 0.324168 -1.346594e-06 1.000000e+00 9.494323e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 898 - C_Lyso_115 CA_Lyso_117 1 0.000000e+00 6.174179e-06 ; 0.368029 -6.174179e-06 9.998845e-01 7.800145e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 888 899 - C_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.615762e-05 ; 0.415081 -2.615762e-05 1.103278e-01 1.892475e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 888 900 - C_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.241720e-06 ; 0.321985 -1.241720e-06 1.120125e-04 5.475228e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 888 901 - C_Lyso_115 C_Lyso_117 1 3.836436e-03 1.960005e-05 ; 0.415006 1.877322e-01 8.780889e-01 2.281055e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 888 902 - C_Lyso_115 N_Lyso_118 1 2.150217e-03 3.690119e-06 ; 0.346013 3.132306e-01 9.896246e-01 2.239912e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 904 - C_Lyso_115 CA_Lyso_118 1 5.269188e-03 2.278193e-05 ; 0.403622 3.046751e-01 9.910871e-01 2.649257e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 888 905 - C_Lyso_115 CB_Lyso_118 1 3.281893e-03 8.794445e-06 ; 0.372690 3.061825e-01 9.894750e-01 2.568545e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 888 906 - C_Lyso_115 CG_Lyso_118 1 7.631107e-03 5.331533e-05 ; 0.437231 2.730631e-01 9.694217e-01 4.791695e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 888 907 - C_Lyso_115 CD1_Lyso_118 1 8.590420e-03 6.223239e-05 ; 0.439879 2.964506e-01 4.287698e-01 1.263050e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 888 908 - C_Lyso_115 CD2_Lyso_118 1 0.000000e+00 7.147518e-05 ; 0.451349 -7.147518e-05 6.242250e-03 2.766110e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 888 909 - C_Lyso_115 C_Lyso_118 1 7.420691e-03 4.454161e-05 ; 0.426305 3.090742e-01 5.480637e-01 1.487500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 888 910 - C_Lyso_115 N_Lyso_119 1 3.496510e-03 9.067692e-06 ; 0.370661 3.370644e-01 9.445144e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 912 - C_Lyso_115 CA_Lyso_119 1 1.223491e-02 1.112251e-04 ; 0.456843 3.364639e-01 9.335507e-01 2.500275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 888 913 - C_Lyso_115 CB_Lyso_119 1 7.082572e-03 3.724043e-05 ; 0.417001 3.367498e-01 9.387541e-01 2.054150e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 888 914 - C_Lyso_115 CG_Lyso_119 1 4.462260e-03 2.052529e-05 ; 0.407808 2.425272e-01 1.502589e-01 2.498350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 888 915 - C_Lyso_115 CD_Lyso_119 1 3.886640e-03 1.710498e-05 ; 0.404816 2.207832e-01 9.844897e-02 3.750775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 888 916 - C_Lyso_115 NE_Lyso_119 1 2.066668e-03 5.499296e-06 ; 0.372254 1.941666e-01 5.867234e-02 2.759350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 917 - C_Lyso_115 CZ_Lyso_119 1 2.049721e-03 4.477165e-06 ; 0.360206 2.345990e-01 1.287913e-01 7.836150e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 888 918 - C_Lyso_115 NH1_Lyso_119 1 1.518138e-03 2.464788e-06 ; 0.342829 2.337668e-01 1.267238e-01 9.773225e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 919 - C_Lyso_115 NH2_Lyso_119 1 1.518138e-03 2.464788e-06 ; 0.342829 2.337668e-01 1.267238e-01 9.773225e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 888 920 - C_Lyso_115 CG_Lyso_132 1 0.000000e+00 4.291265e-06 ; 0.357039 -4.291265e-06 1.812750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 888 1028 - C_Lyso_115 OD1_Lyso_132 1 0.000000e+00 1.238631e-06 ; 0.321918 -1.238631e-06 5.003000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 888 1029 - C_Lyso_115 ND2_Lyso_132 1 0.000000e+00 5.815507e-06 ; 0.366198 -5.815507e-06 3.725000e-07 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 888 1030 - O_Lyso_115 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 889 - O_Lyso_115 CB_Lyso_116 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998762e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 892 - O_Lyso_115 CG_Lyso_116 1 0.000000e+00 4.518713e-06 ; 0.358579 -4.518713e-06 4.908569e-02 3.752190e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 893 - O_Lyso_115 OD1_Lyso_116 1 0.000000e+00 8.318068e-06 ; 0.377284 -8.318068e-06 5.744419e-01 4.996212e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 894 - O_Lyso_115 ND2_Lyso_116 1 0.000000e+00 3.020277e-06 ; 0.346740 -3.020277e-06 6.691550e-03 1.936225e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 889 895 - O_Lyso_115 C_Lyso_116 1 0.000000e+00 5.065859e-07 ; 0.298805 -5.065859e-07 9.999957e-01 9.828387e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 896 - O_Lyso_115 O_Lyso_116 1 0.000000e+00 1.959181e-06 ; 0.334456 -1.959181e-06 9.998850e-01 8.783085e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 897 - O_Lyso_115 N_Lyso_117 1 0.000000e+00 2.557526e-06 ; 0.341968 -2.557526e-06 9.873877e-01 6.352291e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 898 - O_Lyso_115 CA_Lyso_117 1 0.000000e+00 8.088406e-06 ; 0.376405 -8.088406e-06 9.628658e-01 4.951165e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 889 899 - O_Lyso_115 CB_Lyso_117 1 0.000000e+00 3.198095e-06 ; 0.348397 -3.198095e-06 1.433300e-04 2.025480e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 900 - O_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.166838e-06 ; 0.320320 -1.166838e-06 5.311250e-05 1.010548e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 889 901 - O_Lyso_115 C_Lyso_117 1 2.107487e-03 5.432598e-06 ; 0.370289 2.043912e-01 6.532050e-01 1.227329e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 902 - O_Lyso_115 O_Lyso_117 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.388840e-01 5.956043e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 903 - O_Lyso_115 N_Lyso_118 1 7.997752e-04 5.406584e-07 ; 0.296251 2.957692e-01 9.676918e-01 3.075810e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 904 - O_Lyso_115 CA_Lyso_118 1 1.632790e-03 2.387481e-06 ; 0.336900 2.791647e-01 9.868680e-01 4.332187e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 889 905 - O_Lyso_115 CB_Lyso_118 1 1.193716e-03 1.240078e-06 ; 0.318242 2.872717e-01 9.847789e-01 3.692520e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 906 - O_Lyso_115 CG_Lyso_118 1 3.940415e-03 1.627829e-05 ; 0.400569 2.384598e-01 8.858830e-01 8.581802e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 889 907 - O_Lyso_115 CD1_Lyso_118 1 2.300803e-03 8.472752e-06 ; 0.392968 1.561976e-01 7.773350e-02 3.728345e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 889 908 - O_Lyso_115 CD2_Lyso_118 1 0.000000e+00 1.787288e-06 ; 0.331907 -1.787288e-06 1.495312e-03 5.194930e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 889 909 - O_Lyso_115 C_Lyso_118 1 2.113476e-03 3.320264e-06 ; 0.340954 3.363273e-01 9.310731e-01 5.125000e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 910 - O_Lyso_115 O_Lyso_118 1 6.114004e-03 4.132014e-05 ; 0.434816 2.261673e-01 2.749126e-01 3.382260e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 911 - O_Lyso_115 N_Lyso_119 1 4.547389e-04 1.524960e-07 ; 0.263582 3.390048e-01 9.808332e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 912 - O_Lyso_115 CA_Lyso_119 1 2.469637e-03 4.498151e-06 ; 0.349462 3.389787e-01 9.803354e-01 3.925375e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 889 913 - O_Lyso_115 CB_Lyso_119 1 1.200066e-03 1.061941e-06 ; 0.309848 3.390394e-01 9.814944e-01 4.999875e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 914 - O_Lyso_115 CG_Lyso_119 1 1.104179e-03 1.077689e-06 ; 0.314951 2.828300e-01 3.290016e-01 4.119850e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 915 - O_Lyso_115 CD_Lyso_119 1 1.198798e-03 1.479872e-06 ; 0.327526 2.427772e-01 1.509910e-01 1.064687e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 889 916 - O_Lyso_115 NE_Lyso_119 1 5.527549e-04 3.625699e-07 ; 0.294765 2.106752e-01 8.088146e-02 5.003250e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 917 - O_Lyso_115 CZ_Lyso_119 1 1.068123e-03 1.187302e-06 ; 0.321852 2.402269e-01 1.436858e-01 1.285862e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 918 - O_Lyso_115 NH1_Lyso_119 1 6.381735e-04 4.424665e-07 ; 0.297502 2.301109e-01 1.180277e-01 1.042197e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 919 - O_Lyso_115 NH2_Lyso_119 1 6.381735e-04 4.424665e-07 ; 0.297502 2.301109e-01 1.180277e-01 1.042197e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 889 920 - O_Lyso_115 C_Lyso_119 1 0.000000e+00 1.150990e-06 ; 0.319955 -1.150990e-06 1.008175e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 889 921 - O_Lyso_115 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 922 - O_Lyso_115 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 930 - O_Lyso_115 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 938 - O_Lyso_115 OE1_Lyso_122 1 0.000000e+00 5.228549e-06 ; 0.362965 -5.228549e-06 9.902500e-06 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 944 - O_Lyso_115 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 947 - O_Lyso_115 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 953 - O_Lyso_115 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 956 - O_Lyso_115 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 965 - O_Lyso_115 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 976 - O_Lyso_115 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 990 - O_Lyso_115 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 995 - O_Lyso_115 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 996 - O_Lyso_115 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 998 - O_Lyso_115 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1004 - O_Lyso_115 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1005 - O_Lyso_115 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1007 - O_Lyso_115 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1012 - O_Lyso_115 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1017 - O_Lyso_115 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1024 - O_Lyso_115 OD1_Lyso_132 1 0.000000e+00 5.321263e-06 ; 0.363497 -5.321263e-06 8.072500e-06 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 889 1029 - O_Lyso_115 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1032 - O_Lyso_115 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1040 - O_Lyso_115 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1045 - O_Lyso_115 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1054 - O_Lyso_115 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1060 - O_Lyso_115 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1071 - O_Lyso_115 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1085 - O_Lyso_115 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1097 - O_Lyso_115 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1102 - O_Lyso_115 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1105 - O_Lyso_115 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1111 - O_Lyso_115 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1114 - O_Lyso_115 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1121 - O_Lyso_115 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1128 - O_Lyso_115 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1133 - O_Lyso_115 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1136 - O_Lyso_115 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1147 - O_Lyso_115 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1152 - O_Lyso_115 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1161 - O_Lyso_115 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1172 - O_Lyso_115 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1179 - O_Lyso_115 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1187 - O_Lyso_115 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1194 - O_Lyso_115 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1201 - O_Lyso_115 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1206 - O_Lyso_115 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1217 - O_Lyso_115 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1224 - O_Lyso_115 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1228 - O_Lyso_115 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1235 - O_Lyso_115 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1249 - O_Lyso_115 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1254 - O_Lyso_115 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1255 - O_Lyso_115 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1257 - O_Lyso_115 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1262 - O_Lyso_115 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 889 1274 - O_Lyso_115 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1283 - O_Lyso_115 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 889 1284 - N_Lyso_116 OD1_Lyso_116 1 0.000000e+00 7.675616e-07 ; 0.309333 -7.675616e-07 9.015254e-01 7.111614e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 890 894 - N_Lyso_116 ND2_Lyso_116 1 0.000000e+00 4.202598e-06 ; 0.356418 -4.202598e-06 7.311986e-01 8.706620e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 890 895 - N_Lyso_116 CA_Lyso_117 1 0.000000e+00 4.334664e-06 ; 0.357338 -4.334664e-06 1.000000e+00 9.999347e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 890 899 - N_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.660933e-06 ; 0.365377 -5.660933e-06 2.812337e-01 1.971045e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 900 - N_Lyso_116 OG_Lyso_117 1 0.000000e+00 4.724035e-07 ; 0.297070 -4.724035e-07 3.173100e-04 2.264467e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 890 901 - N_Lyso_116 C_Lyso_117 1 2.244245e-03 1.124999e-05 ; 0.413695 1.119253e-01 3.231476e-01 3.665973e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 890 902 - N_Lyso_116 N_Lyso_118 1 3.403963e-03 1.044902e-05 ; 0.381225 2.772261e-01 7.624725e-01 3.475710e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 890 904 - N_Lyso_116 CA_Lyso_118 1 1.289942e-02 1.286044e-04 ; 0.463925 3.234629e-01 7.250098e-01 1.257365e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 890 905 - N_Lyso_116 CB_Lyso_118 1 7.666296e-03 5.769151e-05 ; 0.442678 2.546826e-01 1.903237e-01 7.067925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 906 - N_Lyso_116 CG_Lyso_118 1 3.861054e-03 4.417222e-05 ; 0.474687 8.437283e-02 1.170192e-02 2.268437e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 890 907 - N_Lyso_116 N_Lyso_119 1 1.632062e-03 6.418010e-06 ; 0.397293 1.037560e-01 1.011379e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 890 912 - N_Lyso_116 CA_Lyso_119 1 8.368629e-03 9.735424e-05 ; 0.476011 1.798431e-01 4.440904e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 890 913 - N_Lyso_116 CB_Lyso_119 1 7.768259e-03 5.512171e-05 ; 0.438362 2.736937e-01 2.754493e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 914 - N_Lyso_116 CG_Lyso_119 1 4.143672e-03 2.763501e-05 ; 0.433856 1.553285e-01 2.757053e-02 2.501625e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 915 - N_Lyso_116 CD_Lyso_119 1 2.869487e-03 1.425276e-05 ; 0.413063 1.444274e-01 2.230411e-02 2.188550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 916 - N_Lyso_116 NE_Lyso_119 1 1.640307e-03 4.893419e-06 ; 0.379415 1.374604e-01 1.947820e-02 2.286450e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 890 917 - N_Lyso_116 CZ_Lyso_119 1 1.975863e-03 4.571922e-06 ; 0.363684 2.134788e-01 8.541327e-02 5.482500e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 890 918 - N_Lyso_116 NH1_Lyso_119 1 1.191250e-03 1.634926e-06 ; 0.333362 2.169940e-01 9.145591e-02 5.432500e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 890 919 - N_Lyso_116 NH2_Lyso_119 1 1.191250e-03 1.634926e-06 ; 0.333362 2.169940e-01 9.145591e-02 5.432500e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 890 920 - N_Lyso_116 CE_Lyso_120 1 0.000000e+00 4.519146e-06 ; 0.358582 -4.519146e-06 1.859250e-05 2.676525e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 890 928 - N_Lyso_116 CB_Lyso_132 1 0.000000e+00 4.962937e-06 ; 0.361392 -4.962937e-06 1.329100e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 890 1027 - N_Lyso_116 CG_Lyso_132 1 0.000000e+00 1.700746e-06 ; 0.330537 -1.700746e-06 5.781150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 890 1028 - CA_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.224106e-05 ; 0.439711 -5.224106e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 900 - CA_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.452173e-05 ; 0.395216 -1.452173e-05 7.019919e-01 6.416218e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 891 901 - CA_Lyso_116 C_Lyso_117 1 0.000000e+00 1.052719e-05 ; 0.384762 -1.052719e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 902 - CA_Lyso_116 O_Lyso_117 1 0.000000e+00 6.849890e-05 ; 0.449753 -6.849890e-05 3.783793e-02 7.191452e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 891 903 - CA_Lyso_116 N_Lyso_118 1 0.000000e+00 4.890126e-06 ; 0.360947 -4.890126e-06 9.999566e-01 4.308845e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 904 - CA_Lyso_116 CA_Lyso_118 1 0.000000e+00 2.567720e-05 ; 0.414441 -2.567720e-05 9.977280e-01 4.246115e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 905 - CA_Lyso_116 CB_Lyso_118 1 7.367383e-03 1.357041e-04 ; 0.513902 9.999393e-02 9.165378e-01 1.311292e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 906 - CA_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.297780e-04 ; 0.497480 -2.297780e-04 1.829681e-01 1.927794e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 907 - CA_Lyso_116 CD1_Lyso_118 1 0.000000e+00 4.992064e-05 ; 0.438050 -4.992064e-05 8.000000e-08 3.988982e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 891 908 - CA_Lyso_116 C_Lyso_118 1 9.302895e-03 1.247939e-04 ; 0.487449 1.733736e-01 6.824784e-01 2.343931e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 910 - CA_Lyso_116 N_Lyso_119 1 5.775461e-03 2.806360e-05 ; 0.411553 2.971460e-01 9.864044e-01 3.052462e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 912 - CA_Lyso_116 CA_Lyso_119 1 9.509453e-03 9.536235e-05 ; 0.464377 2.370686e-01 9.883296e-01 9.836755e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 913 - CA_Lyso_116 CB_Lyso_119 1 4.312410e-03 1.928353e-05 ; 0.405893 2.410979e-01 9.882118e-01 9.094375e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 914 - CA_Lyso_116 CG_Lyso_119 1 8.984821e-03 8.740673e-05 ; 0.462033 2.308947e-01 7.912967e-01 8.880312e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 915 - CA_Lyso_116 CD_Lyso_119 1 7.551471e-03 6.904750e-05 ; 0.457284 2.064692e-01 4.446280e-01 8.023430e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 916 - CA_Lyso_116 NE_Lyso_119 1 3.647955e-03 1.389608e-05 ; 0.395191 2.394124e-01 2.759113e-01 2.623775e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 917 - CA_Lyso_116 CZ_Lyso_119 1 2.356044e-03 5.964376e-06 ; 0.369173 2.326708e-01 3.176604e-01 3.443920e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 918 - CA_Lyso_116 NH1_Lyso_119 1 1.065944e-03 1.322217e-06 ; 0.327789 2.148356e-01 2.608055e-01 3.999682e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 919 - CA_Lyso_116 NH2_Lyso_119 1 1.065944e-03 1.322217e-06 ; 0.327789 2.148356e-01 2.608055e-01 3.999682e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 920 - CA_Lyso_116 C_Lyso_119 1 1.483585e-02 2.182312e-04 ; 0.494995 2.521436e-01 1.811552e-01 2.963000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 921 - CA_Lyso_116 N_Lyso_120 1 1.272444e-02 1.270339e-04 ; 0.464031 3.186381e-01 6.600829e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 891 923 - CA_Lyso_116 CA_Lyso_120 1 3.869149e-02 1.154459e-03 ; 0.556921 3.241848e-01 7.352585e-01 5.232700e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 924 - CA_Lyso_116 CB_Lyso_120 1 2.571818e-02 5.200385e-04 ; 0.521954 3.179690e-01 6.515504e-01 5.131675e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 925 - CA_Lyso_116 CG_Lyso_120 1 1.610479e-02 1.913260e-04 ; 0.477679 3.389034e-01 9.789015e-01 1.010530e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 926 - CA_Lyso_116 SD_Lyso_120 1 1.026413e-02 8.172392e-05 ; 0.446860 3.222816e-01 7.085454e-01 7.496425e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 891 927 - CA_Lyso_116 CE_Lyso_120 1 7.393673e-03 4.496751e-05 ; 0.427241 3.039217e-01 8.513431e-01 2.309295e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 891 928 - CA_Lyso_116 CA_Lyso_129 1 0.000000e+00 9.324146e-05 ; 0.461460 -9.324146e-05 8.242750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 1009 - CA_Lyso_116 CA_Lyso_132 1 1.688114e-02 4.410744e-04 ; 0.544735 1.615220e-01 3.109918e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 891 1026 - CA_Lyso_116 CB_Lyso_132 1 1.362731e-02 1.651561e-04 ; 0.479271 2.811031e-01 3.181371e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 1027 - CA_Lyso_116 CG_Lyso_132 1 9.903868e-03 7.995027e-05 ; 0.447888 3.067113e-01 5.234509e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 1028 - CA_Lyso_116 OD1_Lyso_132 1 3.785176e-03 1.205416e-05 ; 0.383568 2.971495e-01 4.346371e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 891 1029 - CA_Lyso_116 ND2_Lyso_132 1 6.493378e-03 3.486294e-05 ; 0.418455 3.023551e-01 4.809370e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 891 1030 - CA_Lyso_116 C_Lyso_132 1 0.000000e+00 1.560778e-05 ; 0.397599 -1.560778e-05 3.684775e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 891 1031 - CA_Lyso_116 O_Lyso_132 1 0.000000e+00 5.598417e-06 ; 0.365039 -5.598417e-06 1.348400e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 891 1032 - CA_Lyso_116 CD_Lyso_135 1 0.000000e+00 4.872220e-05 ; 0.437164 -4.872220e-05 4.005250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 1050 - CA_Lyso_116 CE_Lyso_135 1 0.000000e+00 4.236809e-05 ; 0.432102 -4.236809e-05 1.500075e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 891 1051 - CA_Lyso_116 NZ_Lyso_135 1 0.000000e+00 2.066692e-05 ; 0.407011 -2.066692e-05 2.827000e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 891 1052 - CB_Lyso_116 CA_Lyso_117 1 0.000000e+00 2.553408e-05 ; 0.414248 -2.553408e-05 1.000000e+00 9.999838e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 899 - CB_Lyso_116 CB_Lyso_117 1 0.000000e+00 1.722540e-05 ; 0.400880 -1.722540e-05 9.485924e-01 4.623750e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 900 - CB_Lyso_116 OG_Lyso_117 1 0.000000e+00 2.515982e-05 ; 0.413738 -2.515982e-05 9.609701e-02 3.428213e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 892 901 - CB_Lyso_116 C_Lyso_117 1 0.000000e+00 9.509143e-05 ; 0.462216 -9.509143e-05 2.694081e-02 6.066994e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 892 902 - CB_Lyso_116 CA_Lyso_119 1 0.000000e+00 7.735287e-05 ; 0.454332 -7.735287e-05 2.961897e-02 1.501202e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 913 - CB_Lyso_116 CB_Lyso_119 1 8.153109e-03 1.074875e-04 ; 0.486040 1.546068e-01 2.568027e-01 1.270404e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 914 - CB_Lyso_116 CG_Lyso_119 1 0.000000e+00 6.431409e-05 ; 0.447396 -6.431409e-05 1.280373e-02 1.118436e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 915 - CB_Lyso_116 CD_Lyso_119 1 0.000000e+00 6.301077e-05 ; 0.446633 -6.301077e-05 2.670483e-02 9.795622e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 916 - CB_Lyso_116 NE_Lyso_119 1 2.535260e-03 1.311208e-05 ; 0.415855 1.225500e-01 4.277749e-02 3.947095e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 892 917 - CB_Lyso_116 CZ_Lyso_119 1 3.243234e-03 1.460428e-05 ; 0.406366 1.800597e-01 1.939683e-01 5.849555e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 892 918 - CB_Lyso_116 NH1_Lyso_119 1 1.214202e-03 2.049432e-06 ; 0.345057 1.798410e-01 1.854149e-01 5.615437e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 892 919 - CB_Lyso_116 NH2_Lyso_119 1 1.214202e-03 2.049432e-06 ; 0.345057 1.798410e-01 1.854149e-01 5.615437e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 892 920 - CB_Lyso_116 CA_Lyso_120 1 0.000000e+00 5.223095e-05 ; 0.439704 -5.223095e-05 1.931750e-05 3.864250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 924 - CB_Lyso_116 CG_Lyso_120 1 1.495754e-02 1.942677e-04 ; 0.484831 2.879121e-01 5.130343e-01 1.899865e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 926 - CB_Lyso_116 SD_Lyso_120 1 6.758732e-03 3.766382e-05 ; 0.421059 3.032118e-01 5.394080e-01 1.483498e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 892 927 - CB_Lyso_116 CE_Lyso_120 1 3.160034e-03 9.047431e-06 ; 0.376824 2.759295e-01 8.419287e-01 3.935902e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 892 928 - CB_Lyso_116 CA_Lyso_132 1 1.243816e-02 1.887446e-04 ; 0.497569 2.049168e-01 7.231355e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 1026 - CB_Lyso_116 CB_Lyso_132 1 7.050739e-03 4.005638e-05 ; 0.422415 3.102684e-01 5.609396e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 1027 - CB_Lyso_116 CG_Lyso_132 1 3.053495e-03 7.199307e-06 ; 0.364823 3.237754e-01 7.294286e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 892 1028 - CB_Lyso_116 OD1_Lyso_132 1 1.073286e-03 9.222524e-07 ; 0.308335 3.122633e-01 5.831267e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 892 1029 - CB_Lyso_116 ND2_Lyso_132 1 1.858807e-03 2.691039e-06 ; 0.336342 3.209878e-01 6.909425e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 892 1030 - CB_Lyso_116 CA_Lyso_133 1 0.000000e+00 6.955683e-05 ; 0.450327 -6.955683e-05 5.275000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 1034 - CB_Lyso_116 CA_Lyso_135 1 0.000000e+00 5.308528e-05 ; 0.440299 -5.308528e-05 1.617500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 892 1047 - CB_Lyso_116 CB_Lyso_135 1 0.000000e+00 1.803422e-05 ; 0.402416 -1.803422e-05 4.426075e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 1048 - CB_Lyso_116 CG_Lyso_135 1 0.000000e+00 1.890174e-05 ; 0.403994 -1.890174e-05 3.052650e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 1049 - CB_Lyso_116 CD_Lyso_135 1 0.000000e+00 1.590569e-05 ; 0.398226 -1.590569e-05 1.101232e-03 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 1050 - CB_Lyso_116 CE_Lyso_135 1 0.000000e+00 1.754867e-05 ; 0.401501 -1.754867e-05 5.449050e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 892 1051 - CB_Lyso_116 NZ_Lyso_135 1 0.000000e+00 7.200958e-06 ; 0.372777 -7.200958e-06 5.421850e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 892 1052 - CG_Lyso_116 O_Lyso_116 1 0.000000e+00 1.495233e-06 ; 0.327009 -1.495233e-06 6.447156e-01 7.116198e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 893 897 - CG_Lyso_116 N_Lyso_117 1 0.000000e+00 1.963352e-06 ; 0.334516 -1.963352e-06 8.683178e-01 7.965571e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 898 - CG_Lyso_116 CA_Lyso_117 1 0.000000e+00 1.857561e-05 ; 0.403409 -1.857561e-05 4.400160e-01 4.436825e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 899 - CG_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.452107e-06 ; 0.364234 -5.452107e-06 5.578120e-02 5.601842e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 900 - CG_Lyso_116 OG_Lyso_117 1 0.000000e+00 7.801379e-07 ; 0.309752 -7.801379e-07 3.536138e-02 1.191297e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 893 901 - CG_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.472313e-05 ; 0.395670 -1.472313e-05 1.619672e-03 3.776530e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 913 - CG_Lyso_116 CB_Lyso_119 1 3.876092e-03 2.891414e-05 ; 0.442031 1.299026e-01 4.408246e-02 3.525620e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 914 - CG_Lyso_116 CG_Lyso_119 1 0.000000e+00 5.611159e-05 ; 0.442338 -5.611159e-05 8.680167e-03 4.225235e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 915 - CG_Lyso_116 CD_Lyso_119 1 1.705330e-03 9.267708e-06 ; 0.419302 7.844847e-02 2.419945e-02 5.263885e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 916 - CG_Lyso_116 NE_Lyso_119 1 1.662312e-03 4.178773e-06 ; 0.368742 1.653165e-01 4.551194e-02 1.828200e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 917 - CG_Lyso_116 CZ_Lyso_119 1 2.757239e-03 9.309962e-06 ; 0.387328 2.041460e-01 2.115307e-01 3.993517e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 893 918 - CG_Lyso_116 NH1_Lyso_119 1 7.585843e-04 7.673241e-07 ; 0.316832 1.874860e-01 1.831534e-01 4.780700e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 919 - CG_Lyso_116 NH2_Lyso_119 1 7.585843e-04 7.673241e-07 ; 0.316832 1.874860e-01 1.831534e-01 4.780700e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 920 - CG_Lyso_116 CA_Lyso_120 1 0.000000e+00 1.924072e-05 ; 0.404593 -1.924072e-05 5.850500e-05 2.535525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 924 - CG_Lyso_116 CG_Lyso_120 1 6.553044e-03 4.111888e-05 ; 0.429470 2.610868e-01 2.744569e-01 1.712342e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 926 - CG_Lyso_116 SD_Lyso_120 1 3.601347e-03 1.306732e-05 ; 0.392001 2.481324e-01 2.387407e-01 1.916210e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 893 927 - CG_Lyso_116 CE_Lyso_120 1 1.487460e-03 2.083252e-06 ; 0.334490 2.655148e-01 5.920825e-01 3.389252e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 893 928 - CG_Lyso_116 NH1_Lyso_125 1 0.000000e+00 2.527265e-06 ; 0.341629 -2.527265e-06 1.543250e-05 1.929575e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 973 - CG_Lyso_116 NH2_Lyso_125 1 0.000000e+00 2.527265e-06 ; 0.341629 -2.527265e-06 1.543250e-05 1.929575e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 893 974 - CG_Lyso_116 CG_Lyso_128 1 0.000000e+00 8.612439e-06 ; 0.378379 -8.612439e-06 1.246850e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 1002 - CG_Lyso_116 CD_Lyso_128 1 0.000000e+00 5.787769e-06 ; 0.366052 -5.787769e-06 4.025000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 893 1003 - CG_Lyso_116 OE1_Lyso_128 1 0.000000e+00 1.072819e-06 ; 0.318085 -1.072819e-06 2.502000e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 893 1004 - CG_Lyso_116 OE2_Lyso_128 1 0.000000e+00 1.072819e-06 ; 0.318085 -1.072819e-06 2.502000e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 893 1005 - CG_Lyso_116 CA_Lyso_132 1 4.361595e-03 3.412733e-05 ; 0.445563 1.393569e-01 2.020990e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 1026 - CG_Lyso_116 CB_Lyso_132 1 3.039287e-03 9.602735e-06 ; 0.383063 2.404853e-01 1.444097e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 1027 - CG_Lyso_116 CG_Lyso_132 1 2.949934e-03 7.724554e-06 ; 0.371259 2.816380e-01 3.214635e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 893 1028 - CG_Lyso_116 OD1_Lyso_132 1 1.235043e-03 1.454749e-06 ; 0.324976 2.621295e-01 2.199794e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 893 1029 - CG_Lyso_116 ND2_Lyso_132 1 1.380260e-03 1.586751e-06 ; 0.323662 3.001600e-01 4.608402e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 893 1030 - CG_Lyso_116 CA_Lyso_133 1 0.000000e+00 2.749822e-05 ; 0.416814 -2.749822e-05 8.925000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 1034 - CG_Lyso_116 CA_Lyso_135 1 0.000000e+00 2.267165e-05 ; 0.410163 -2.267165e-05 1.029000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 893 1047 - CG_Lyso_116 CB_Lyso_135 1 0.000000e+00 7.547048e-06 ; 0.374238 -7.547048e-06 3.791200e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 1048 - CG_Lyso_116 CG_Lyso_135 1 0.000000e+00 7.790275e-06 ; 0.375229 -7.790275e-06 2.941150e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 1049 - CG_Lyso_116 CE_Lyso_135 1 0.000000e+00 7.114530e-06 ; 0.372402 -7.114530e-06 5.954500e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 893 1051 - CG_Lyso_116 NZ_Lyso_135 1 0.000000e+00 2.911344e-06 ; 0.345680 -2.911344e-06 6.047750e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 893 1052 - CG_Lyso_116 O_Lyso_135 1 0.000000e+00 1.562441e-06 ; 0.328209 -1.562441e-06 3.757500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 893 1054 -OD1_Lyso_116 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 894 -OD1_Lyso_116 C_Lyso_116 1 0.000000e+00 9.122609e-07 ; 0.313817 -9.122609e-07 8.828752e-01 6.833058e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 894 896 -OD1_Lyso_116 O_Lyso_116 1 0.000000e+00 1.325584e-06 ; 0.323743 -1.325584e-06 8.177612e-01 5.559562e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 894 897 -OD1_Lyso_116 N_Lyso_117 1 0.000000e+00 3.524048e-07 ; 0.289904 -3.524048e-07 1.700685e-01 2.793960e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 898 -OD1_Lyso_116 CA_Lyso_117 1 0.000000e+00 3.998263e-06 ; 0.354941 -3.998263e-06 1.142953e-01 2.313300e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 899 -OD1_Lyso_116 CB_Lyso_117 1 0.000000e+00 1.916565e-06 ; 0.333844 -1.916565e-06 5.738684e-02 3.795323e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 900 -OD1_Lyso_116 OG_Lyso_117 1 0.000000e+00 8.552498e-07 ; 0.312134 -8.552498e-07 4.860057e-02 1.276698e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 894 901 -OD1_Lyso_116 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 903 -OD1_Lyso_116 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 911 -OD1_Lyso_116 CA_Lyso_119 1 0.000000e+00 7.664299e-05 ; 0.453983 -7.664299e-05 7.235080e-03 3.609720e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 913 -OD1_Lyso_116 CB_Lyso_119 1 1.694362e-03 4.095446e-06 ; 0.366338 1.752473e-01 9.651864e-02 3.196275e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 914 -OD1_Lyso_116 CG_Lyso_119 1 9.503182e-04 1.929207e-06 ; 0.355837 1.170306e-01 3.277148e-02 3.366435e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 915 -OD1_Lyso_116 CD_Lyso_119 1 6.713786e-04 8.116951e-07 ; 0.326391 1.388296e-01 6.093506e-02 4.096832e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 916 -OD1_Lyso_116 NE_Lyso_119 1 2.794523e-04 9.316221e-08 ; 0.263323 2.095635e-01 1.032804e-01 1.754890e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 917 -OD1_Lyso_116 CZ_Lyso_119 1 8.822759e-04 8.372745e-07 ; 0.313481 2.324240e-01 2.517022e-01 2.741960e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 894 918 -OD1_Lyso_116 NH1_Lyso_119 1 1.848101e-04 4.230857e-08 ; 0.247334 2.018194e-01 1.985212e-01 3.921365e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 919 -OD1_Lyso_116 NH2_Lyso_119 1 1.848101e-04 4.230857e-08 ; 0.247334 2.018194e-01 1.985212e-01 3.921365e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 920 -OD1_Lyso_116 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 922 -OD1_Lyso_116 N_Lyso_120 1 0.000000e+00 7.296116e-07 ; 0.308029 -7.296116e-07 4.315000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 923 -OD1_Lyso_116 CA_Lyso_120 1 0.000000e+00 4.939038e-06 ; 0.361246 -4.939038e-06 3.851650e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 924 -OD1_Lyso_116 CG_Lyso_120 1 1.909830e-03 3.505913e-06 ; 0.349919 2.600927e-01 2.114371e-01 6.981975e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 926 -OD1_Lyso_116 SD_Lyso_120 1 1.495760e-03 2.469677e-06 ; 0.343792 2.264769e-01 1.099752e-01 1.249640e-03 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 894 927 -OD1_Lyso_116 CE_Lyso_120 1 7.634699e-04 5.745726e-07 ; 0.301596 2.536173e-01 3.829823e-01 2.762960e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 894 928 -OD1_Lyso_116 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 930 -OD1_Lyso_116 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 938 -OD1_Lyso_116 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 944 -OD1_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 947 -OD1_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 953 -OD1_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 956 -OD1_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 965 -OD1_Lyso_116 CZ_Lyso_125 1 0.000000e+00 1.246832e-06 ; 0.322095 -1.246832e-06 4.685500e-05 2.499975e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 894 972 -OD1_Lyso_116 NH1_Lyso_125 1 0.000000e+00 6.102415e-07 ; 0.303477 -6.102415e-07 2.234250e-04 2.500300e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 973 -OD1_Lyso_116 NH2_Lyso_125 1 0.000000e+00 6.102415e-07 ; 0.303477 -6.102415e-07 2.234250e-04 2.500300e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 894 974 -OD1_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 976 -OD1_Lyso_116 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 990 -OD1_Lyso_116 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 995 -OD1_Lyso_116 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 996 -OD1_Lyso_116 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 998 -OD1_Lyso_116 CB_Lyso_128 1 0.000000e+00 4.221283e-06 ; 0.356550 -4.221283e-06 9.700000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1001 -OD1_Lyso_116 CG_Lyso_128 1 0.000000e+00 2.485052e-06 ; 0.341149 -2.485052e-06 2.884275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1002 -OD1_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.999875e-06 ; 0.346544 -2.999875e-06 2.838500e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 894 1004 -OD1_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.999875e-06 ; 0.346544 -2.999875e-06 2.838500e-04 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 894 1005 -OD1_Lyso_116 C_Lyso_128 1 0.000000e+00 2.047897e-06 ; 0.335693 -2.047897e-06 7.750000e-08 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 894 1006 -OD1_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1007 -OD1_Lyso_116 CA_Lyso_129 1 0.000000e+00 6.297454e-06 ; 0.368635 -6.297454e-06 4.431750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 1009 -OD1_Lyso_116 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1012 -OD1_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1017 -OD1_Lyso_116 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1024 -OD1_Lyso_116 CA_Lyso_132 1 2.474260e-03 1.310392e-05 ; 0.417503 1.167963e-01 1.303287e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 1026 -OD1_Lyso_116 CB_Lyso_132 1 8.412894e-04 9.951787e-07 ; 0.325207 1.777992e-01 4.267865e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1027 -OD1_Lyso_116 CG_Lyso_132 1 5.429958e-04 4.295632e-07 ; 0.304115 1.715955e-01 3.782863e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 894 1028 -OD1_Lyso_116 OD1_Lyso_132 1 1.119962e-03 1.330608e-06 ; 0.325443 2.356660e-01 1.314912e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 894 1029 -OD1_Lyso_116 ND2_Lyso_132 1 2.348604e-04 7.367780e-08 ; 0.260668 1.871642e-01 5.120338e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 894 1030 -OD1_Lyso_116 O_Lyso_132 1 9.978795e-04 2.253746e-06 ; 0.362219 1.104565e-01 1.152126e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 894 1032 -OD1_Lyso_116 CA_Lyso_133 1 0.000000e+00 8.210963e-06 ; 0.376877 -8.210963e-06 2.107500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 894 1034 -OD1_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1040 -OD1_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1045 -OD1_Lyso_116 CB_Lyso_135 1 0.000000e+00 2.818134e-06 ; 0.344744 -2.818134e-06 9.673000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1048 -OD1_Lyso_116 CG_Lyso_135 1 0.000000e+00 2.661285e-06 ; 0.343103 -2.661285e-06 1.618050e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1049 -OD1_Lyso_116 CD_Lyso_135 1 0.000000e+00 2.383666e-06 ; 0.339967 -2.383666e-06 4.022175e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1050 -OD1_Lyso_116 CE_Lyso_135 1 0.000000e+00 2.428221e-06 ; 0.340492 -2.428221e-06 3.475300e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 894 1051 -OD1_Lyso_116 NZ_Lyso_135 1 0.000000e+00 1.011700e-06 ; 0.316534 -1.011700e-06 3.058750e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 894 1052 -OD1_Lyso_116 O_Lyso_135 1 0.000000e+00 3.525202e-06 ; 0.351236 -3.525202e-06 4.226900e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 894 1054 -OD1_Lyso_116 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1060 -OD1_Lyso_116 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1071 -OD1_Lyso_116 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1085 -OD1_Lyso_116 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1097 -OD1_Lyso_116 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1102 -OD1_Lyso_116 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1105 -OD1_Lyso_116 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1111 -OD1_Lyso_116 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1114 -OD1_Lyso_116 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1121 -OD1_Lyso_116 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1128 -OD1_Lyso_116 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1133 -OD1_Lyso_116 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1136 -OD1_Lyso_116 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1147 -OD1_Lyso_116 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1152 -OD1_Lyso_116 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1161 -OD1_Lyso_116 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1172 -OD1_Lyso_116 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1179 -OD1_Lyso_116 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1187 -OD1_Lyso_116 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1194 -OD1_Lyso_116 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1201 -OD1_Lyso_116 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1206 -OD1_Lyso_116 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1217 -OD1_Lyso_116 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1224 -OD1_Lyso_116 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1228 -OD1_Lyso_116 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1235 -OD1_Lyso_116 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1249 -OD1_Lyso_116 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 1254 -OD1_Lyso_116 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 1255 -OD1_Lyso_116 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1257 -OD1_Lyso_116 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1262 -OD1_Lyso_116 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 894 1274 -OD1_Lyso_116 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 1283 -OD1_Lyso_116 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 894 1284 -ND2_Lyso_116 C_Lyso_116 1 0.000000e+00 6.104434e-06 ; 0.367680 -6.104434e-06 8.514591e-01 9.423202e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 896 -ND2_Lyso_116 O_Lyso_116 1 0.000000e+00 2.221835e-06 ; 0.337981 -2.221835e-06 1.859964e-01 2.549498e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 895 897 -ND2_Lyso_116 N_Lyso_117 1 0.000000e+00 1.141877e-05 ; 0.387378 -1.141877e-05 2.325326e-01 3.779743e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 898 -ND2_Lyso_116 CA_Lyso_117 1 0.000000e+00 4.328841e-05 ; 0.432877 -4.328841e-05 1.772910e-01 2.781815e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 899 -ND2_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.671428e-05 ; 0.415810 -2.671428e-05 1.758184e-02 4.703517e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 900 -ND2_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.020013e-06 ; 0.316750 -1.020013e-06 1.448873e-02 1.376679e-02 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 895 901 -ND2_Lyso_116 CA_Lyso_119 1 0.000000e+00 6.724697e-06 ; 0.370657 -6.724697e-06 1.933952e-03 8.480795e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 913 -ND2_Lyso_116 CB_Lyso_119 1 0.000000e+00 1.319128e-05 ; 0.392064 -1.319128e-05 9.235067e-03 6.509147e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 914 -ND2_Lyso_116 CG_Lyso_119 1 0.000000e+00 2.773082e-06 ; 0.344281 -2.773082e-06 3.805682e-03 6.766087e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 915 -ND2_Lyso_116 CD_Lyso_119 1 0.000000e+00 6.157914e-06 ; 0.367948 -6.157914e-06 6.214415e-03 8.356580e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 916 -ND2_Lyso_116 NE_Lyso_119 1 0.000000e+00 4.397795e-06 ; 0.357769 -4.397795e-06 6.589967e-03 4.403640e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 917 -ND2_Lyso_116 CZ_Lyso_119 1 6.385561e-04 1.105687e-06 ; 0.346528 9.219469e-02 3.546467e-02 5.904862e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 918 -ND2_Lyso_116 NH1_Lyso_119 1 3.986868e-04 2.968831e-07 ; 0.301064 1.338499e-01 8.333975e-02 6.172860e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 919 -ND2_Lyso_116 NH2_Lyso_119 1 3.986868e-04 2.968831e-07 ; 0.301064 1.338499e-01 8.333975e-02 6.172860e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 920 -ND2_Lyso_116 C_Lyso_119 1 0.000000e+00 4.343629e-06 ; 0.357400 -4.343629e-06 1.578500e-05 8.870550e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 921 -ND2_Lyso_116 N_Lyso_120 1 0.000000e+00 2.108653e-06 ; 0.336512 -2.108653e-06 9.628250e-05 3.462500e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 923 -ND2_Lyso_116 CA_Lyso_120 1 0.000000e+00 1.477732e-05 ; 0.395791 -1.477732e-05 5.894825e-04 1.417650e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 924 -ND2_Lyso_116 CB_Lyso_120 1 0.000000e+00 8.739796e-05 ; 0.458978 -8.739796e-05 6.651280e-03 2.495052e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 925 -ND2_Lyso_116 CG_Lyso_120 1 2.545605e-03 8.896953e-06 ; 0.389561 1.820878e-01 1.476196e-01 4.279652e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 926 -ND2_Lyso_116 SD_Lyso_120 1 1.571072e-03 3.123780e-06 ; 0.354607 1.975384e-01 2.224584e-01 4.775652e-03 0.005246 0.001345 2.659333e-06 0.497469 True md_ensemble 895 927 -ND2_Lyso_116 CE_Lyso_120 1 6.928740e-04 5.682704e-07 ; 0.305950 2.111998e-01 4.854857e-01 7.990782e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 895 928 -ND2_Lyso_116 CZ_Lyso_125 1 0.000000e+00 5.518916e-06 ; 0.364604 -5.518916e-06 7.925000e-07 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 972 -ND2_Lyso_116 NH1_Lyso_125 1 0.000000e+00 2.081720e-06 ; 0.336152 -2.081720e-06 1.083550e-04 2.735000e-06 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 973 -ND2_Lyso_116 NH2_Lyso_125 1 0.000000e+00 2.081720e-06 ; 0.336152 -2.081720e-06 1.083550e-04 2.735000e-06 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 974 -ND2_Lyso_116 CA_Lyso_128 1 0.000000e+00 1.810328e-05 ; 0.402544 -1.810328e-05 1.036500e-04 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 1000 -ND2_Lyso_116 CB_Lyso_128 1 0.000000e+00 8.022625e-06 ; 0.376149 -8.022625e-06 2.298775e-04 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 1001 -ND2_Lyso_116 CD_Lyso_128 1 0.000000e+00 3.315410e-06 ; 0.349444 -3.315410e-06 2.162275e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 1003 -ND2_Lyso_116 OE1_Lyso_128 1 0.000000e+00 8.668318e-07 ; 0.312484 -8.668318e-07 1.905950e-04 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 895 1004 -ND2_Lyso_116 OE2_Lyso_128 1 0.000000e+00 8.668318e-07 ; 0.312484 -8.668318e-07 1.905950e-04 0.000000e+00 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 895 1005 -ND2_Lyso_116 C_Lyso_128 1 0.000000e+00 3.786082e-06 ; 0.353332 -3.786082e-06 6.525250e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 1006 -ND2_Lyso_116 O_Lyso_128 1 0.000000e+00 1.087842e-06 ; 0.318454 -1.087842e-06 1.663575e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 895 1007 -ND2_Lyso_116 CA_Lyso_129 1 0.000000e+00 1.821625e-05 ; 0.402752 -1.821625e-05 9.788250e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 1009 -ND2_Lyso_116 CA_Lyso_132 1 4.935797e-03 2.992445e-05 ; 0.427017 2.035300e-01 7.038945e-02 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 1026 -ND2_Lyso_116 CB_Lyso_132 1 2.321320e-03 4.965242e-06 ; 0.358950 2.713124e-01 2.629856e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 895 1027 -ND2_Lyso_116 CG_Lyso_132 1 1.001128e-03 8.626073e-07 ; 0.308475 2.904729e-01 3.817181e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 1028 -ND2_Lyso_116 OD1_Lyso_132 1 3.551217e-04 1.131339e-07 ; 0.261338 2.786774e-01 3.034795e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 895 1029 -ND2_Lyso_116 ND2_Lyso_132 1 7.062686e-04 4.084337e-07 ; 0.288641 3.053222e-01 5.095009e-01 0.000000e+00 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 895 1030 -ND2_Lyso_116 N_Lyso_133 1 0.000000e+00 2.592855e-06 ; 0.342359 -2.592855e-06 1.151500e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 895 1033 -ND2_Lyso_116 CA_Lyso_133 1 0.000000e+00 1.828397e-05 ; 0.402877 -1.828397e-05 9.458000e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 1034 -ND2_Lyso_116 CA_Lyso_135 1 0.000000e+00 1.455978e-05 ; 0.395303 -1.455978e-05 6.244150e-04 2.499100e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 895 1047 -ND2_Lyso_116 C_Lyso_135 1 0.000000e+00 3.393554e-06 ; 0.350123 -3.393554e-06 1.772250e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 895 1053 -ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 9.655231e-07 ; 0.315305 -9.655231e-07 4.425425e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 895 1054 - C_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.110125e-05 ; 0.386469 -1.110125e-05 9.722050e-01 7.842868e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 896 901 - C_Lyso_116 O_Lyso_117 1 0.000000e+00 6.953800e-06 ; 0.371694 -6.953800e-06 9.937056e-01 8.971851e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 896 903 - C_Lyso_116 N_Lyso_118 1 0.000000e+00 1.247664e-06 ; 0.322113 -1.247664e-06 1.000000e+00 9.515826e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 904 - C_Lyso_116 CA_Lyso_118 1 0.000000e+00 4.340858e-06 ; 0.357381 -4.340858e-06 9.993218e-01 7.977833e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 905 - C_Lyso_116 CB_Lyso_118 1 2.646858e-03 2.389727e-05 ; 0.456320 7.329140e-02 7.578634e-01 1.822399e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 906 - C_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.076353e-04 ; 0.493297 -2.076353e-04 9.983147e-03 2.389138e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 907 - C_Lyso_116 C_Lyso_118 1 2.950940e-03 1.354125e-05 ; 0.407646 1.607690e-01 9.641400e-01 4.230995e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 896 910 - C_Lyso_116 N_Lyso_119 1 1.743626e-03 2.797151e-06 ; 0.342145 2.717256e-01 9.866403e-01 5.005302e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 912 - C_Lyso_116 CA_Lyso_119 1 4.359012e-03 1.925542e-05 ; 0.405068 2.466965e-01 9.879865e-01 8.154425e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 913 - C_Lyso_116 CB_Lyso_119 1 3.419814e-03 1.137913e-05 ; 0.386383 2.569425e-01 9.863877e-01 6.670567e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 914 - C_Lyso_116 CG_Lyso_119 1 3.958165e-03 2.247104e-05 ; 0.422365 1.743029e-01 1.514745e-01 5.109140e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 915 - C_Lyso_116 CD_Lyso_119 1 3.928558e-03 3.122492e-05 ; 0.446730 1.235677e-01 2.521303e-02 2.280832e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 916 - C_Lyso_116 NE_Lyso_119 1 2.132285e-03 9.711319e-06 ; 0.407135 1.170448e-01 1.309600e-02 9.244350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 917 - C_Lyso_116 CZ_Lyso_119 1 4.188331e-03 2.115918e-05 ; 0.414231 2.072636e-01 7.568993e-02 7.243625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 896 918 - C_Lyso_116 NH1_Lyso_119 1 2.674370e-03 9.265076e-06 ; 0.388990 1.929896e-01 5.984484e-02 1.403542e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 919 - C_Lyso_116 NH2_Lyso_119 1 2.674370e-03 9.265076e-06 ; 0.388990 1.929896e-01 5.984484e-02 1.403542e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 920 - C_Lyso_116 C_Lyso_119 1 7.712217e-03 4.670744e-05 ; 0.426941 3.183556e-01 6.564660e-01 2.162725e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 896 921 - C_Lyso_116 N_Lyso_120 1 3.296357e-03 8.015532e-06 ; 0.366705 3.389035e-01 9.789036e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 896 923 - C_Lyso_116 CA_Lyso_120 1 1.118138e-02 9.221530e-05 ; 0.449488 3.389441e-01 9.796769e-01 9.036000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 924 - C_Lyso_116 CB_Lyso_120 1 6.367672e-03 2.988243e-05 ; 0.409172 3.392232e-01 9.850079e-01 4.680300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 925 - C_Lyso_116 CG_Lyso_120 1 3.923623e-03 1.133329e-05 ; 0.377379 3.395928e-01 9.921124e-01 5.828250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 926 - C_Lyso_116 SD_Lyso_120 1 2.555900e-03 4.960282e-06 ; 0.353178 3.292466e-01 8.113116e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 896 927 - C_Lyso_116 CE_Lyso_120 1 2.908627e-03 6.437916e-06 ; 0.361002 3.285267e-01 8.000321e-01 8.916075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 896 928 - C_Lyso_116 CA_Lyso_129 1 4.536126e-03 6.361610e-05 ; 0.491074 8.086174e-02 6.479950e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 1009 - C_Lyso_116 CB_Lyso_129 1 0.000000e+00 9.334537e-06 ; 0.380926 -9.334537e-06 2.132500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 896 1010 - C_Lyso_116 CA_Lyso_132 1 6.514417e-03 7.440714e-05 ; 0.474559 1.425859e-01 2.151957e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 896 1026 - C_Lyso_116 CB_Lyso_132 1 3.462779e-03 1.142646e-05 ; 0.385846 2.623479e-01 2.209157e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 896 1027 - C_Lyso_116 CG_Lyso_132 1 4.427994e-03 1.732311e-05 ; 0.396951 2.829620e-01 3.298475e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 896 1028 - C_Lyso_116 OD1_Lyso_132 1 1.659287e-03 2.466499e-06 ; 0.337826 2.790629e-01 3.057631e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 896 1029 - C_Lyso_116 ND2_Lyso_132 1 1.526914e-03 2.208724e-06 ; 0.336296 2.638930e-01 2.276539e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 896 1030 - C_Lyso_116 C_Lyso_132 1 0.000000e+00 3.969027e-06 ; 0.354724 -3.969027e-06 4.115250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 896 1031 - C_Lyso_116 O_Lyso_132 1 0.000000e+00 1.799424e-06 ; 0.332094 -1.799424e-06 5.650000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 896 1032 - O_Lyso_116 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 897 - O_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.244842e-05 ; 0.409825 -2.244842e-05 1.000000e+00 9.999003e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 900 - O_Lyso_116 OG_Lyso_117 1 0.000000e+00 2.318228e-06 ; 0.339180 -2.318228e-06 6.926827e-03 1.539314e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 897 901 - O_Lyso_116 C_Lyso_117 1 0.000000e+00 5.509009e-07 ; 0.300900 -5.509009e-07 1.000000e+00 9.896645e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 902 - O_Lyso_116 O_Lyso_117 1 0.000000e+00 3.529010e-06 ; 0.351267 -3.529010e-06 9.998437e-01 9.062155e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 903 - O_Lyso_116 N_Lyso_118 1 0.000000e+00 1.431998e-06 ; 0.325833 -1.431998e-06 9.866332e-01 6.838463e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 904 - O_Lyso_116 CA_Lyso_118 1 0.000000e+00 3.628964e-06 ; 0.352086 -3.628964e-06 9.811254e-01 5.330447e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 897 905 - O_Lyso_116 CB_Lyso_118 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.542389e-02 1.862455e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 906 - O_Lyso_116 CG_Lyso_118 1 0.000000e+00 1.326819e-05 ; 0.392254 -1.326819e-05 3.000000e-07 2.622180e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 897 907 - O_Lyso_116 C_Lyso_118 1 1.364472e-03 2.692408e-06 ; 0.354157 1.728734e-01 9.276295e-01 3.217027e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 910 - O_Lyso_116 O_Lyso_118 1 1.948607e-03 1.235961e-05 ; 0.430243 7.680398e-02 4.582693e-01 1.029223e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 911 - O_Lyso_116 N_Lyso_119 1 4.132095e-04 1.776912e-07 ; 0.274736 2.402230e-01 9.818829e-01 9.191175e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 912 - O_Lyso_116 CA_Lyso_119 1 9.074709e-04 9.418454e-07 ; 0.318193 2.185878e-01 9.863222e-01 1.406178e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 897 913 - O_Lyso_116 CB_Lyso_119 1 7.361060e-04 6.004967e-07 ; 0.305676 2.255849e-01 9.855989e-01 1.226395e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 914 - O_Lyso_116 CG_Lyso_119 1 1.399872e-03 2.389076e-06 ; 0.345693 2.050627e-01 6.291947e-01 1.166880e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 915 - O_Lyso_116 CD_Lyso_119 1 1.986695e-03 8.347227e-06 ; 0.401700 1.182117e-01 5.185859e-02 5.206197e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 916 - O_Lyso_116 NE_Lyso_119 1 8.896953e-04 1.452827e-06 ; 0.343159 1.362099e-01 4.036017e-02 2.855338e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 917 - O_Lyso_116 CZ_Lyso_119 1 1.247806e-03 2.588960e-06 ; 0.357133 1.503518e-01 7.846059e-02 4.216257e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 918 - O_Lyso_116 NH1_Lyso_119 1 7.836893e-04 1.116208e-06 ; 0.335429 1.375569e-01 4.214906e-02 2.904802e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 919 - O_Lyso_116 NH2_Lyso_119 1 7.836893e-04 1.116208e-06 ; 0.335429 1.375569e-01 4.214906e-02 2.904802e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 920 - O_Lyso_116 C_Lyso_119 1 1.708065e-03 2.152521e-06 ; 0.328655 3.388451e-01 9.777923e-01 1.066807e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 921 - O_Lyso_116 O_Lyso_119 1 5.739488e-03 3.712672e-05 ; 0.431654 2.218196e-01 5.921615e-01 7.928100e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 922 - O_Lyso_116 N_Lyso_120 1 3.969349e-04 1.160836e-07 ; 0.257637 3.393186e-01 9.868372e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 923 - O_Lyso_116 CA_Lyso_120 1 2.394214e-03 4.222172e-06 ; 0.347586 3.394141e-01 9.886713e-01 4.768050e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 897 924 - O_Lyso_116 CB_Lyso_120 1 1.464786e-03 1.579069e-06 ; 0.320212 3.396936e-01 9.940596e-01 2.501300e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 925 - O_Lyso_116 CG_Lyso_120 1 9.287924e-04 6.344410e-07 ; 0.296765 3.399274e-01 9.985884e-01 5.964325e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 926 - O_Lyso_116 SD_Lyso_120 1 1.372624e-03 1.421271e-06 ; 0.318069 3.314105e-01 8.461767e-01 1.157025e-04 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 897 927 - O_Lyso_116 CE_Lyso_120 1 1.434993e-03 1.676388e-06 ; 0.324529 3.070896e-01 7.816253e-01 1.993517e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 897 928 - O_Lyso_116 C_Lyso_120 1 0.000000e+00 1.263368e-06 ; 0.322449 -1.263368e-06 4.105250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 929 - O_Lyso_116 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 930 - O_Lyso_116 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 938 - O_Lyso_116 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 944 - O_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 947 - O_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.334896e-06 ; 0.349615 -3.334896e-06 6.429300e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 953 - O_Lyso_116 NE2_Lyso_123 1 0.000000e+00 1.283906e-06 ; 0.322882 -1.283906e-06 3.467000e-05 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 897 954 - O_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 956 - O_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 965 - O_Lyso_116 NH1_Lyso_125 1 0.000000e+00 1.210219e-06 ; 0.321296 -1.210219e-06 5.750000e-08 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 973 - O_Lyso_116 NH2_Lyso_125 1 0.000000e+00 1.210219e-06 ; 0.321296 -1.210219e-06 5.750000e-08 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 897 974 - O_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 976 - O_Lyso_116 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 990 - O_Lyso_116 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 995 - O_Lyso_116 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 996 - O_Lyso_116 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 998 - O_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1004 - O_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1005 - O_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1007 - O_Lyso_116 CB_Lyso_129 1 0.000000e+00 2.266714e-06 ; 0.338545 -2.266714e-06 4.705000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 897 1010 - O_Lyso_116 O_Lyso_129 1 0.000000e+00 4.217833e-06 ; 0.356526 -4.217833e-06 9.185500e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 1012 - O_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1017 - O_Lyso_116 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1024 - O_Lyso_116 CA_Lyso_132 1 2.482062e-03 1.628096e-05 ; 0.432658 9.459871e-02 8.464097e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 897 1026 - O_Lyso_116 CB_Lyso_132 1 6.211209e-04 5.654922e-07 ; 0.311321 1.705555e-01 3.707126e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 897 1027 - O_Lyso_116 CG_Lyso_132 1 7.621661e-04 9.000419e-07 ; 0.325114 1.613528e-01 3.099705e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 897 1028 - O_Lyso_116 OD1_Lyso_132 1 3.045498e-03 8.993409e-06 ; 0.378772 2.578293e-01 2.023331e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 1029 - O_Lyso_116 ND2_Lyso_132 1 2.170455e-04 6.793984e-08 ; 0.260573 1.733472e-01 3.913937e-02 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 897 1030 - O_Lyso_116 O_Lyso_132 1 0.000000e+00 4.043510e-06 ; 0.355274 -4.043510e-06 1.348800e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 897 1032 - O_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1040 - O_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1045 - O_Lyso_116 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1054 - O_Lyso_116 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1060 - O_Lyso_116 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1071 - O_Lyso_116 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1085 - O_Lyso_116 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1097 - O_Lyso_116 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1102 - O_Lyso_116 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1105 - O_Lyso_116 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1111 - O_Lyso_116 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1114 - O_Lyso_116 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1121 - O_Lyso_116 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1128 - O_Lyso_116 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1133 - O_Lyso_116 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1136 - O_Lyso_116 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1147 - O_Lyso_116 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1152 - O_Lyso_116 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1161 - O_Lyso_116 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1172 - O_Lyso_116 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1179 - O_Lyso_116 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1187 - O_Lyso_116 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1194 - O_Lyso_116 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1201 - O_Lyso_116 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1206 - O_Lyso_116 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1217 - O_Lyso_116 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1224 - O_Lyso_116 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1228 - O_Lyso_116 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1235 - O_Lyso_116 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1249 - O_Lyso_116 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1254 - O_Lyso_116 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1255 - O_Lyso_116 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1257 - O_Lyso_116 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1262 - O_Lyso_116 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 897 1274 - O_Lyso_116 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1283 - O_Lyso_116 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 897 1284 - N_Lyso_117 CA_Lyso_118 1 0.000000e+00 4.088025e-06 ; 0.355598 -4.088025e-06 9.999925e-01 9.998163e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 905 - N_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.604038e-06 ; 0.365069 -5.604038e-06 6.545275e-01 1.988850e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 906 - N_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.412133e-05 ; 0.424377 -3.412133e-05 1.187885e-01 1.903862e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 907 - N_Lyso_117 CD1_Lyso_118 1 0.000000e+00 4.316351e-06 ; 0.357212 -4.316351e-06 1.180000e-06 1.397706e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 898 908 - N_Lyso_117 C_Lyso_118 1 2.397375e-03 1.200488e-05 ; 0.413622 1.196890e-01 3.571172e-01 3.483651e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 898 910 - N_Lyso_117 N_Lyso_119 1 3.492510e-03 1.132439e-05 ; 0.384721 2.692779e-01 6.691924e-01 3.560355e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 898 912 - N_Lyso_117 CA_Lyso_119 1 1.321572e-02 1.384299e-04 ; 0.467760 3.154217e-01 6.220172e-01 1.349147e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 913 - N_Lyso_117 CB_Lyso_119 1 4.745380e-03 3.754646e-05 ; 0.446392 1.499384e-01 2.482709e-02 5.920625e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 914 - N_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.180980e-06 ; 0.356265 -4.180980e-06 7.890125e-04 1.956360e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 915 - N_Lyso_117 N_Lyso_120 1 3.164674e-03 1.224089e-05 ; 0.396200 2.045431e-01 7.178992e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 898 923 - N_Lyso_117 CA_Lyso_120 1 1.277826e-02 1.404113e-04 ; 0.471507 2.907244e-01 3.835896e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 924 - N_Lyso_117 CB_Lyso_120 1 7.548949e-03 4.323584e-05 ; 0.422986 3.295103e-01 8.154825e-01 5.071275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 925 - N_Lyso_117 CG_Lyso_120 1 6.194413e-03 2.895145e-05 ; 0.408895 3.313371e-01 8.449702e-01 2.501800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 926 - N_Lyso_117 SD_Lyso_120 1 2.502506e-03 4.896414e-06 ; 0.353658 3.197511e-01 6.745248e-01 2.497650e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 898 927 - N_Lyso_117 CE_Lyso_120 1 2.956936e-03 7.292877e-06 ; 0.367572 2.997264e-01 4.569713e-01 7.501750e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 898 928 - N_Lyso_117 CA_Lyso_129 1 7.438906e-03 7.620744e-05 ; 0.466031 1.815352e-01 4.589454e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 1009 - N_Lyso_117 CB_Lyso_129 1 0.000000e+00 3.230401e-06 ; 0.348689 -3.230401e-06 4.153375e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 898 1010 - N_Lyso_117 CA_Lyso_132 1 6.373913e-03 5.989004e-05 ; 0.459365 1.695890e-01 3.638103e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 1026 - N_Lyso_117 CB_Lyso_132 1 3.679988e-03 1.097301e-05 ; 0.379385 3.085369e-01 5.423675e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 898 1027 - N_Lyso_117 CG_Lyso_132 1 2.844477e-03 6.672375e-06 ; 0.364513 3.031547e-01 4.884730e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 898 1028 - N_Lyso_117 OD1_Lyso_132 1 5.498379e-04 2.545083e-07 ; 0.278128 2.969665e-01 4.330927e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 898 1029 - N_Lyso_117 ND2_Lyso_132 1 9.459285e-04 8.533872e-07 ; 0.310848 2.621262e-01 2.199653e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 898 1030 - N_Lyso_117 C_Lyso_132 1 0.000000e+00 1.807173e-06 ; 0.332213 -1.807173e-06 3.625700e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 898 1031 - N_Lyso_117 O_Lyso_132 1 0.000000e+00 7.242229e-07 ; 0.307838 -7.242229e-07 4.647500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 898 1032 - N_Lyso_117 CG_Lyso_133 1 0.000000e+00 1.001417e-05 ; 0.383164 -1.001417e-05 1.600000e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 898 1036 - N_Lyso_117 CD2_Lyso_133 1 0.000000e+00 5.089682e-06 ; 0.362152 -5.089682e-06 4.700000e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 898 1038 - CA_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.147670e-05 ; 0.439172 -5.147670e-05 9.999971e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 906 - CA_Lyso_117 CG_Lyso_118 1 0.000000e+00 1.169180e-04 ; 0.470244 -1.169180e-04 9.999123e-01 9.964138e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 907 - CA_Lyso_117 CD1_Lyso_118 1 0.000000e+00 6.445124e-05 ; 0.447476 -6.445124e-05 3.143698e-02 2.075377e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 908 - CA_Lyso_117 CD2_Lyso_118 1 0.000000e+00 1.170281e-04 ; 0.470281 -1.170281e-04 3.196863e-01 5.031310e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 909 - CA_Lyso_117 C_Lyso_118 1 0.000000e+00 8.588437e-06 ; 0.378291 -8.588437e-06 9.999958e-01 9.999940e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 910 - CA_Lyso_117 O_Lyso_118 1 0.000000e+00 3.424533e-05 ; 0.424506 -3.424533e-05 2.239235e-01 7.071875e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 899 911 - CA_Lyso_117 N_Lyso_119 1 0.000000e+00 3.368946e-06 ; 0.349911 -3.368946e-06 1.000000e+00 4.983323e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 912 - CA_Lyso_117 CA_Lyso_119 1 0.000000e+00 1.895736e-05 ; 0.404093 -1.895736e-05 9.999997e-01 4.734273e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 913 - CA_Lyso_117 CB_Lyso_119 1 7.488900e-03 1.441582e-04 ; 0.517691 9.726052e-02 8.762300e-01 1.322059e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 914 - CA_Lyso_117 CG_Lyso_119 1 0.000000e+00 2.170596e-05 ; 0.408678 -2.170596e-05 3.929060e-03 1.404740e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 915 - CA_Lyso_117 CD_Lyso_119 1 0.000000e+00 5.441061e-05 ; 0.441205 -5.441061e-05 1.260000e-06 5.229612e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 916 - CA_Lyso_117 C_Lyso_119 1 7.644723e-03 8.245552e-05 ; 0.470049 1.771919e-01 9.685373e-01 3.088355e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 921 - CA_Lyso_117 N_Lyso_120 1 3.600462e-03 1.117660e-05 ; 0.381937 2.899656e-01 9.999976e-01 3.558220e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 923 - CA_Lyso_117 CA_Lyso_120 1 5.312058e-03 3.165366e-05 ; 0.425788 2.228649e-01 1.000000e+00 1.311902e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 924 - CA_Lyso_117 CB_Lyso_120 1 2.013129e-03 4.441272e-06 ; 0.360805 2.281265e-01 1.000000e+00 1.184313e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 925 - CA_Lyso_117 CG_Lyso_120 1 2.649432e-03 8.068871e-06 ; 0.380724 2.174867e-01 9.999161e-01 1.456410e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 926 - CA_Lyso_117 SD_Lyso_120 1 1.438837e-03 2.064832e-06 ; 0.335850 2.506564e-01 8.721958e-01 6.665230e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 899 927 - CA_Lyso_117 CE_Lyso_120 1 2.675979e-03 8.288925e-06 ; 0.381800 2.159769e-01 7.987382e-01 1.198050e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 928 - CA_Lyso_117 C_Lyso_120 1 1.625828e-02 1.985324e-04 ; 0.479873 3.328571e-01 8.703177e-01 7.256975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 929 - CA_Lyso_117 N_Lyso_121 1 1.043971e-02 8.042470e-05 ; 0.444410 3.387875e-01 9.766974e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 931 - CA_Lyso_117 CA_Lyso_121 1 3.408513e-02 8.583956e-04 ; 0.541403 3.383626e-01 9.686615e-01 3.358900e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 932 - CA_Lyso_117 CB_Lyso_121 1 2.460038e-02 4.560870e-04 ; 0.514459 3.317232e-01 8.513380e-01 6.469900e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 933 - CA_Lyso_117 CG_Lyso_121 1 1.337034e-02 1.562753e-04 ; 0.476385 2.859791e-01 9.871531e-01 3.795637e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 934 - CA_Lyso_117 CD1_Lyso_121 1 1.361584e-02 1.614442e-04 ; 0.477525 2.870822e-01 7.483276e-01 2.816285e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 935 - CA_Lyso_117 CD2_Lyso_121 1 9.813185e-03 1.821467e-04 ; 0.514559 1.321718e-01 2.761799e-02 2.113482e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 936 - CA_Lyso_117 CA_Lyso_128 1 0.000000e+00 1.025716e-04 ; 0.465142 -1.025716e-04 3.216750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1000 - CA_Lyso_117 C_Lyso_128 1 6.107204e-03 8.696013e-05 ; 0.492319 1.072271e-01 1.082002e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 1006 - CA_Lyso_117 N_Lyso_129 1 8.803122e-03 9.075556e-05 ; 0.466523 2.134716e-01 8.540141e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 1008 - CA_Lyso_117 CA_Lyso_129 1 7.348868e-03 3.971027e-05 ; 0.418903 3.399994e-01 9.999874e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1009 - CA_Lyso_117 CB_Lyso_129 1 6.810706e-03 3.411658e-05 ; 0.413646 3.399060e-01 9.981731e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 1010 - CA_Lyso_117 C_Lyso_129 1 1.329075e-02 1.428779e-04 ; 0.469789 3.090823e-01 5.481499e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 1011 - CA_Lyso_117 O_Lyso_129 1 6.546876e-03 3.660381e-05 ; 0.421291 2.927399e-01 3.989214e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 899 1012 - CA_Lyso_117 CA_Lyso_130 1 0.000000e+00 1.151163e-04 ; 0.469636 -1.151163e-04 9.077500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1014 - CA_Lyso_117 N_Lyso_132 1 0.000000e+00 1.041918e-05 ; 0.384432 -1.041918e-05 1.123575e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 1025 - CA_Lyso_117 CA_Lyso_132 1 2.683253e-02 5.477429e-04 ; 0.522780 3.286144e-01 8.013985e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1026 - CA_Lyso_117 CB_Lyso_132 1 6.483517e-03 3.093115e-05 ; 0.410296 3.397545e-01 9.952371e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 1027 - CA_Lyso_117 CG_Lyso_132 1 6.893787e-03 3.647233e-05 ; 0.417431 3.257558e-01 7.580670e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 1028 - CA_Lyso_117 OD1_Lyso_132 1 1.637056e-03 2.217711e-06 ; 0.332639 3.021079e-01 4.786309e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 899 1029 - CA_Lyso_117 ND2_Lyso_132 1 3.764239e-03 1.196379e-05 ; 0.383441 2.960913e-01 4.257851e-01 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 899 1030 - CA_Lyso_117 C_Lyso_132 1 1.103150e-02 1.290051e-04 ; 0.476426 2.358318e-01 1.319160e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 899 1031 - CA_Lyso_117 N_Lyso_133 1 8.338937e-03 8.160795e-05 ; 0.462491 2.130242e-01 8.466164e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 899 1033 - CA_Lyso_117 CA_Lyso_133 1 3.195595e-02 8.714369e-04 ; 0.548631 2.929594e-01 4.006276e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1034 - CA_Lyso_117 CB_Lyso_133 1 1.659239e-02 3.134024e-04 ; 0.516058 2.196119e-01 9.623200e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 899 1035 - CA_Lyso_117 CG_Lyso_133 1 1.548174e-02 1.765266e-04 ; 0.474422 3.394450e-01 9.892654e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 899 1036 - CA_Lyso_117 CD1_Lyso_133 1 1.758919e-02 2.465477e-04 ; 0.491031 3.137118e-01 5.997848e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 1037 - CA_Lyso_117 CD2_Lyso_133 1 1.485260e-02 1.670666e-04 ; 0.473349 3.301072e-01 8.250024e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 899 1038 - CB_Lyso_117 CA_Lyso_118 1 0.000000e+00 3.392039e-05 ; 0.424168 -3.392039e-05 1.000000e+00 9.999947e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 905 - CB_Lyso_117 CB_Lyso_118 1 0.000000e+00 2.177606e-05 ; 0.408788 -2.177606e-05 7.706550e-01 5.623862e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 906 - CB_Lyso_117 CG_Lyso_118 1 0.000000e+00 5.370208e-05 ; 0.440723 -5.370208e-05 9.305397e-01 3.156097e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 907 - CB_Lyso_117 CD1_Lyso_118 1 0.000000e+00 2.217145e-05 ; 0.409402 -2.217145e-05 2.856287e-02 2.805969e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 908 - CB_Lyso_117 CD2_Lyso_118 1 0.000000e+00 2.669936e-05 ; 0.415791 -2.669936e-05 7.875575e-02 6.322677e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 909 - CB_Lyso_117 C_Lyso_118 1 0.000000e+00 8.459512e-05 ; 0.457733 -8.459512e-05 4.524038e-02 6.232867e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 910 - CB_Lyso_117 N_Lyso_119 1 0.000000e+00 8.373219e-06 ; 0.377492 -8.373219e-06 1.550000e-07 1.187297e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 912 - CB_Lyso_117 CA_Lyso_119 1 0.000000e+00 5.322194e-05 ; 0.440393 -5.322194e-05 6.742500e-06 1.658570e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 913 - CB_Lyso_117 N_Lyso_120 1 0.000000e+00 4.351921e-06 ; 0.357457 -4.351921e-06 1.509987e-03 5.091627e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 923 - CB_Lyso_117 CA_Lyso_120 1 1.361133e-02 2.674453e-04 ; 0.519464 1.731834e-01 6.088461e-01 2.098795e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 924 - CB_Lyso_117 CB_Lyso_120 1 6.512614e-03 5.055341e-05 ; 0.444972 2.097491e-01 9.217555e-01 1.560557e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 925 - CB_Lyso_117 CG_Lyso_120 1 6.875691e-03 6.472821e-05 ; 0.459511 1.825909e-01 6.401346e-01 1.837752e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 926 - CB_Lyso_117 SD_Lyso_120 1 2.283435e-03 6.236635e-06 ; 0.373875 2.090100e-01 6.641718e-01 1.140740e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 900 927 - CB_Lyso_117 CE_Lyso_120 1 2.873797e-03 1.480440e-05 ; 0.415581 1.394638e-01 2.362920e-01 1.569186e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 928 - CB_Lyso_117 C_Lyso_120 1 0.000000e+00 1.432772e-05 ; 0.394774 -1.432772e-05 5.200000e-07 2.186410e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 929 - CB_Lyso_117 N_Lyso_121 1 0.000000e+00 5.056341e-06 ; 0.361954 -5.056341e-06 1.123575e-04 4.978750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 931 - CB_Lyso_117 CA_Lyso_121 1 0.000000e+00 3.192293e-05 ; 0.422029 -3.192293e-05 2.331075e-03 2.384620e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 932 - CB_Lyso_117 CB_Lyso_121 1 8.495506e-03 1.358025e-04 ; 0.501903 1.328651e-01 1.912903e-02 1.444257e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 933 - CB_Lyso_117 CG_Lyso_121 1 1.176818e-02 1.383395e-04 ; 0.476840 2.502720e-01 9.552287e-01 7.354530e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 934 - CB_Lyso_117 CD1_Lyso_121 1 7.673273e-03 5.857804e-05 ; 0.443737 2.512850e-01 6.104505e-01 4.608327e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 935 - CB_Lyso_117 CD2_Lyso_121 1 0.000000e+00 1.975960e-04 ; 0.491264 -1.975960e-04 1.090138e-02 4.679197e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 936 - CB_Lyso_117 O_Lyso_128 1 0.000000e+00 2.154782e-06 ; 0.337119 -2.154782e-06 8.521325e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 900 1007 - CB_Lyso_117 N_Lyso_129 1 4.192188e-03 3.084458e-05 ; 0.441018 1.424435e-01 2.146007e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 1008 - CB_Lyso_117 CA_Lyso_129 1 4.717464e-03 1.636474e-05 ; 0.389075 3.399759e-01 9.995317e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 1009 - CB_Lyso_117 CB_Lyso_129 1 4.938768e-03 1.802935e-05 ; 0.392398 3.382183e-01 9.659482e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 1010 - CB_Lyso_117 C_Lyso_129 1 6.511535e-03 3.230728e-05 ; 0.412987 3.281002e-01 7.934245e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 1011 - CB_Lyso_117 O_Lyso_129 1 2.142355e-03 3.453424e-06 ; 0.342420 3.322562e-01 8.602078e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 900 1012 - CB_Lyso_117 N_Lyso_130 1 0.000000e+00 4.230949e-06 ; 0.356618 -4.230949e-06 4.957900e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 1013 - CB_Lyso_117 CA_Lyso_132 1 1.410292e-02 1.472459e-04 ; 0.467508 3.376872e-01 9.560234e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 1026 - CB_Lyso_117 CB_Lyso_132 1 4.240226e-03 1.322588e-05 ; 0.382243 3.398548e-01 9.971804e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 1027 - CB_Lyso_117 CG_Lyso_132 1 3.997776e-03 1.252853e-05 ; 0.382543 3.189164e-01 6.636645e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 1028 - CB_Lyso_117 OD1_Lyso_132 1 9.793110e-04 7.953553e-07 ; 0.305450 3.014534e-01 4.725772e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 900 1029 - CB_Lyso_117 ND2_Lyso_132 1 2.236510e-03 4.649231e-06 ; 0.357247 2.689680e-01 2.512659e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 900 1030 - CB_Lyso_117 C_Lyso_132 1 6.811522e-03 3.620540e-05 ; 0.417755 3.203723e-01 6.827215e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 1031 - CB_Lyso_117 O_Lyso_132 1 1.905228e-03 5.505388e-06 ; 0.377404 1.648336e-01 3.316777e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 900 1032 - CB_Lyso_117 N_Lyso_133 1 4.781980e-03 1.742135e-05 ; 0.392264 3.281511e-01 7.942102e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 900 1033 - CB_Lyso_117 CA_Lyso_133 1 1.051314e-02 8.137201e-05 ; 0.444758 3.395702e-01 9.916774e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 1034 - CB_Lyso_117 CB_Lyso_133 1 7.805417e-03 4.491020e-05 ; 0.423310 3.391464e-01 9.835380e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 1035 - CB_Lyso_117 CG_Lyso_133 1 2.102980e-03 3.251855e-06 ; 0.340055 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 900 1036 - CB_Lyso_117 CD1_Lyso_133 1 3.242813e-03 7.741949e-06 ; 0.365585 3.395733e-01 9.917375e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 1037 - CB_Lyso_117 CD2_Lyso_133 1 1.824674e-03 2.449558e-06 ; 0.332137 3.397998e-01 9.961137e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 1038 - CB_Lyso_117 C_Lyso_133 1 0.000000e+00 9.626354e-06 ; 0.381905 -9.626354e-06 4.327000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 900 1039 - CB_Lyso_117 CB_Lyso_136 1 0.000000e+00 3.604945e-05 ; 0.426326 -3.604945e-05 1.975000e-07 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 900 1057 - CB_Lyso_117 OG_Lyso_136 1 0.000000e+00 5.235251e-06 ; 0.363004 -5.235251e-06 3.977500e-06 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 900 1058 - CB_Lyso_117 CD_Lyso_150 1 0.000000e+00 1.822211e-05 ; 0.402763 -1.822211e-05 2.871750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 900 1185 - OG_Lyso_117 O_Lyso_117 1 0.000000e+00 2.645763e-06 ; 0.342936 -2.645763e-06 5.437965e-01 6.495485e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 901 903 - OG_Lyso_117 N_Lyso_118 1 0.000000e+00 9.091390e-07 ; 0.313727 -9.091390e-07 6.163334e-01 6.835576e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 901 904 - OG_Lyso_117 CA_Lyso_118 1 0.000000e+00 6.852889e-06 ; 0.371241 -6.852889e-06 4.929640e-01 4.884819e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 905 - OG_Lyso_117 CB_Lyso_118 1 0.000000e+00 8.338458e-06 ; 0.377361 -8.338458e-06 9.703456e-02 6.112835e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 906 - OG_Lyso_117 CG_Lyso_118 1 1.980743e-03 1.057930e-05 ; 0.418092 9.271272e-02 3.588225e-01 5.914509e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 907 - OG_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.071182e-06 ; 0.347223 -3.071182e-06 1.878160e-03 9.356735e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 908 - OG_Lyso_117 CD2_Lyso_118 1 0.000000e+00 7.411672e-06 ; 0.373674 -7.411672e-06 3.340995e-02 2.120047e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 909 - OG_Lyso_117 CA_Lyso_120 1 0.000000e+00 3.888568e-06 ; 0.354119 -3.888568e-06 3.653525e-04 9.791085e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 924 - OG_Lyso_117 CB_Lyso_120 1 0.000000e+00 4.491447e-05 ; 0.434209 -4.491447e-05 1.852735e-02 7.921680e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 925 - OG_Lyso_117 CG_Lyso_120 1 0.000000e+00 5.567011e-05 ; 0.442047 -5.567011e-05 1.570193e-02 9.488462e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 926 - OG_Lyso_117 SD_Lyso_120 1 7.617628e-04 8.807267e-07 ; 0.323969 1.647170e-01 1.317018e-01 5.352457e-03 0.005246 0.001345 1.169207e-06 0.464543 True md_ensemble 901 927 - OG_Lyso_117 CE_Lyso_120 1 3.957852e-04 3.760014e-07 ; 0.313537 1.041525e-01 5.648493e-02 7.453542e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 928 - OG_Lyso_117 CA_Lyso_121 1 0.000000e+00 1.017594e-05 ; 0.383676 -1.017594e-05 8.052500e-06 4.659475e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 932 - OG_Lyso_117 CB_Lyso_121 1 0.000000e+00 2.891315e-06 ; 0.345481 -2.891315e-06 1.041075e-03 8.724800e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 933 - OG_Lyso_117 CG_Lyso_121 1 1.706397e-03 5.955393e-06 ; 0.389468 1.222333e-01 5.196221e-02 4.824190e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 934 - OG_Lyso_117 CD1_Lyso_121 1 1.217176e-03 2.468792e-06 ; 0.355786 1.500244e-01 6.730046e-02 3.639640e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 935 - OG_Lyso_117 C_Lyso_128 1 0.000000e+00 1.437028e-06 ; 0.325928 -1.437028e-06 2.436600e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 901 1006 - OG_Lyso_117 O_Lyso_128 1 0.000000e+00 3.896934e-07 ; 0.292344 -3.896934e-07 8.336700e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 901 1007 - OG_Lyso_117 CA_Lyso_129 1 1.797639e-03 2.652892e-06 ; 0.337419 3.045268e-01 5.016814e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 1009 - OG_Lyso_117 CB_Lyso_129 1 1.376477e-03 1.988202e-06 ; 0.336214 2.382415e-01 1.382442e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 1010 - OG_Lyso_117 C_Lyso_129 1 1.663049e-03 2.800516e-06 ; 0.344923 2.468948e-01 1.635778e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 901 1011 - OG_Lyso_117 O_Lyso_129 1 4.600255e-04 1.854094e-07 ; 0.271785 2.853461e-01 3.454991e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 901 1012 - OG_Lyso_117 N_Lyso_130 1 0.000000e+00 9.638850e-07 ; 0.315260 -9.638850e-07 6.670500e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 901 1013 - OG_Lyso_117 CA_Lyso_130 1 0.000000e+00 7.340650e-06 ; 0.373374 -7.340650e-06 2.114825e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 1014 - OG_Lyso_117 N_Lyso_132 1 1.036941e-03 3.202077e-06 ; 0.381604 8.394924e-02 6.880907e-03 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 901 1025 - OG_Lyso_117 CA_Lyso_132 1 2.500821e-03 5.104727e-06 ; 0.356163 3.062900e-01 5.191804e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 1026 - OG_Lyso_117 CB_Lyso_132 1 7.734099e-04 4.763819e-07 ; 0.291692 3.139093e-01 6.020929e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 1027 - OG_Lyso_117 CG_Lyso_132 1 1.032279e-03 9.217223e-07 ; 0.310313 2.890240e-01 3.711135e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 901 1028 - OG_Lyso_117 OD1_Lyso_132 1 2.507950e-04 5.739093e-08 ; 0.247317 2.739899e-01 2.770407e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 901 1029 - OG_Lyso_117 ND2_Lyso_132 1 2.398764e-04 5.976006e-08 ; 0.250844 2.407155e-01 1.450574e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 901 1030 - OG_Lyso_117 C_Lyso_132 1 9.169477e-04 6.932385e-07 ; 0.301826 3.032121e-01 4.890182e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 901 1031 - OG_Lyso_117 O_Lyso_132 1 8.184943e-04 6.421901e-07 ; 0.303698 2.608001e-01 2.143656e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 901 1032 - OG_Lyso_117 N_Lyso_133 1 7.088227e-04 4.125518e-07 ; 0.288951 3.044645e-01 5.010740e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 901 1033 - OG_Lyso_117 CA_Lyso_133 1 2.398311e-03 4.428788e-06 ; 0.350265 3.246880e-01 7.424886e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 1034 - OG_Lyso_117 CB_Lyso_133 1 2.900864e-03 6.571645e-06 ; 0.362402 3.201257e-01 6.794557e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 1035 - OG_Lyso_117 CG_Lyso_133 1 1.361650e-03 1.363500e-06 ; 0.316299 3.399506e-01 9.990408e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 901 1036 - OG_Lyso_117 CD1_Lyso_133 1 1.580425e-03 1.925138e-06 ; 0.326799 3.243589e-01 7.377527e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 1037 - OG_Lyso_117 CD2_Lyso_133 1 1.023639e-03 7.737497e-07 ; 0.301816 3.385583e-01 9.723555e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 1038 - OG_Lyso_117 C_Lyso_133 1 0.000000e+00 1.218950e-06 ; 0.321489 -1.218950e-06 8.612175e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 901 1039 - OG_Lyso_117 CB_Lyso_136 1 0.000000e+00 4.296733e-06 ; 0.357077 -4.296733e-06 3.696000e-05 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 901 1057 - OG_Lyso_117 OG_Lyso_136 1 0.000000e+00 6.009962e-07 ; 0.303091 -6.009962e-07 3.642375e-04 0.000000e+00 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 901 1058 - OG_Lyso_117 CD_Lyso_150 1 0.000000e+00 3.517394e-06 ; 0.351171 -3.517394e-06 1.371750e-05 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 901 1185 - C_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.460697e-05 ; 0.424877 -3.460697e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 907 - C_Lyso_117 CD1_Lyso_118 1 0.000000e+00 9.425076e-06 ; 0.381233 -9.425076e-06 3.443706e-02 4.357886e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 908 - C_Lyso_117 CD2_Lyso_118 1 0.000000e+00 2.787609e-05 ; 0.417288 -2.787609e-05 9.013137e-01 6.362771e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 909 - C_Lyso_117 O_Lyso_118 1 0.000000e+00 3.653869e-06 ; 0.352287 -3.653869e-06 1.000000e+00 9.347063e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 902 911 - C_Lyso_117 N_Lyso_119 1 0.000000e+00 1.027972e-06 ; 0.316956 -1.027972e-06 9.999909e-01 9.639752e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 902 912 - C_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.953427e-06 ; 0.354607 -3.953427e-06 1.000000e+00 8.147220e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 913 - C_Lyso_117 CB_Lyso_119 1 0.000000e+00 1.311223e-05 ; 0.391868 -1.311223e-05 5.857582e-01 2.232514e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 914 - C_Lyso_117 CG_Lyso_119 1 0.000000e+00 6.081704e-06 ; 0.367566 -6.081704e-06 1.126967e-03 1.839895e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 915 - C_Lyso_117 C_Lyso_119 1 2.554426e-03 9.995798e-06 ; 0.396967 1.631959e-01 9.991187e-01 4.182387e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 902 921 - C_Lyso_117 N_Lyso_120 1 1.570868e-03 2.022376e-06 ; 0.329828 3.050405e-01 1.000000e+00 2.654157e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 902 923 - C_Lyso_117 CA_Lyso_120 1 3.847862e-03 1.335875e-05 ; 0.389127 2.770850e-01 9.999984e-01 4.570990e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 924 - C_Lyso_117 CB_Lyso_120 1 2.756426e-03 6.814279e-06 ; 0.367716 2.787487e-01 9.999953e-01 4.425468e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 925 - C_Lyso_117 CG_Lyso_120 1 6.028276e-03 3.458616e-05 ; 0.423108 2.626781e-01 9.478757e-01 5.733620e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 926 - C_Lyso_117 SD_Lyso_120 1 5.914920e-03 3.058697e-05 ; 0.415845 2.859573e-01 3.524100e-01 1.355602e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 902 927 - C_Lyso_117 CE_Lyso_120 1 2.393977e-03 1.470937e-05 ; 0.427969 9.740603e-02 3.271920e-02 4.922737e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 928 - C_Lyso_117 C_Lyso_120 1 7.246701e-03 3.893289e-05 ; 0.418501 3.372128e-01 9.472443e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 902 929 - C_Lyso_117 N_Lyso_121 1 2.858212e-03 6.007621e-06 ; 0.357905 3.399590e-01 9.992021e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 902 931 - C_Lyso_117 CA_Lyso_121 1 1.023855e-02 7.710256e-05 ; 0.442729 3.398975e-01 9.980079e-01 2.501425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 932 - C_Lyso_117 CB_Lyso_121 1 6.068254e-03 2.709574e-05 ; 0.405795 3.397554e-01 9.952550e-01 5.161500e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 933 - C_Lyso_117 CG_Lyso_121 1 4.589495e-03 1.550394e-05 ; 0.387358 3.396469e-01 9.931569e-01 5.509200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 934 - C_Lyso_117 CD1_Lyso_121 1 4.563319e-03 1.550529e-05 ; 0.387733 3.357544e-01 9.207590e-01 4.998075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 935 - C_Lyso_117 CD2_Lyso_121 1 3.810956e-03 2.505156e-05 ; 0.432813 1.449349e-01 2.252533e-02 8.555250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 936 - C_Lyso_117 CA_Lyso_129 1 1.319514e-02 1.344837e-04 ; 0.465632 3.236670e-01 7.278932e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 1009 - C_Lyso_117 CB_Lyso_129 1 7.189120e-03 4.001188e-05 ; 0.420971 3.229256e-01 7.174748e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 1010 - C_Lyso_117 C_Lyso_129 1 0.000000e+00 4.242779e-06 ; 0.356701 -4.242779e-06 2.050750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 902 1011 - C_Lyso_117 O_Lyso_129 1 0.000000e+00 1.430067e-06 ; 0.325796 -1.430067e-06 1.082750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 902 1012 - C_Lyso_117 CB_Lyso_132 1 3.814210e-03 3.799793e-05 ; 0.463866 9.571704e-02 8.650177e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 902 1027 - C_Lyso_117 CG_Lyso_132 1 0.000000e+00 4.989530e-06 ; 0.361553 -4.989530e-06 3.067500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 902 1028 - C_Lyso_117 OD1_Lyso_132 1 0.000000e+00 1.084735e-06 ; 0.318378 -1.084735e-06 1.712325e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 902 1029 - C_Lyso_117 ND2_Lyso_132 1 0.000000e+00 2.989320e-06 ; 0.346442 -2.989320e-06 4.959000e-04 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 902 1030 - C_Lyso_117 CG_Lyso_133 1 1.254891e-02 1.751584e-04 ; 0.490687 2.247612e-01 1.063667e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 902 1036 - C_Lyso_117 CD1_Lyso_133 1 3.184941e-03 2.702877e-05 ; 0.451635 9.382458e-02 8.337640e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 1037 - C_Lyso_117 CD2_Lyso_133 1 3.888385e-03 3.316875e-05 ; 0.452022 1.139592e-01 1.233334e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 902 1038 - O_Lyso_117 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 903 - O_Lyso_117 CB_Lyso_118 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999424e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 906 - O_Lyso_117 CG_Lyso_118 1 0.000000e+00 6.783085e-05 ; 0.449385 -6.783085e-05 8.481298e-01 8.773559e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 907 - O_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.018025e-02 2.226954e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 908 - O_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.426266e-02 3.271969e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 909 - O_Lyso_117 C_Lyso_118 1 0.000000e+00 6.247896e-07 ; 0.304073 -6.247896e-07 9.999966e-01 9.871417e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 903 910 - O_Lyso_117 O_Lyso_118 1 0.000000e+00 2.297553e-06 ; 0.338926 -2.297553e-06 9.999949e-01 9.064530e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 903 911 - O_Lyso_117 N_Lyso_119 1 0.000000e+00 1.518836e-06 ; 0.327436 -1.518836e-06 9.998337e-01 6.828130e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 903 912 - O_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.789049e-06 ; 0.353355 -3.789049e-06 9.996651e-01 5.308709e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 913 - O_Lyso_117 CB_Lyso_119 1 0.000000e+00 2.135555e-06 ; 0.336868 -2.135555e-06 2.889035e-03 2.222984e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 914 - O_Lyso_117 C_Lyso_119 1 1.389198e-03 2.564040e-06 ; 0.350235 1.881670e-01 9.831414e-01 2.532452e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 903 921 - O_Lyso_117 O_Lyso_119 1 2.358513e-03 1.368441e-05 ; 0.423901 1.016226e-01 6.841095e-01 9.482441e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 903 922 - O_Lyso_117 N_Lyso_120 1 4.625332e-04 2.041243e-07 ; 0.275926 2.620180e-01 9.999420e-01 6.126707e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 903 923 - O_Lyso_117 CA_Lyso_120 1 9.726315e-04 9.649352e-07 ; 0.315809 2.450973e-01 9.999950e-01 8.514240e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 924 - O_Lyso_117 CB_Lyso_120 1 8.219769e-04 6.914160e-07 ; 0.307242 2.442979e-01 9.999993e-01 8.647655e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 925 - O_Lyso_117 CG_Lyso_120 1 3.019669e-03 9.851631e-06 ; 0.385116 2.313932e-01 8.657932e-01 9.622630e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 926 - O_Lyso_117 SD_Lyso_120 1 1.400584e-03 4.161814e-06 ; 0.379166 1.178353e-01 4.578619e-02 4.630337e-03 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 903 927 - O_Lyso_117 CE_Lyso_120 1 0.000000e+00 2.386792e-05 ; 0.411925 -2.386792e-05 5.516585e-03 7.858860e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 928 - O_Lyso_117 C_Lyso_120 1 1.507717e-03 1.671523e-06 ; 0.321711 3.399907e-01 9.998197e-01 2.610450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 903 929 - O_Lyso_117 O_Lyso_120 1 6.301354e-03 3.855343e-05 ; 0.427666 2.574807e-01 8.403953e-01 5.624100e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 903 930 - O_Lyso_117 N_Lyso_121 1 3.298983e-04 8.002545e-08 ; 0.249732 3.399946e-01 9.998957e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 903 931 - O_Lyso_117 CA_Lyso_121 1 1.929698e-03 2.738148e-06 ; 0.335218 3.399866e-01 9.997392e-01 4.277425e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 932 - O_Lyso_117 CB_Lyso_121 1 1.117764e-03 9.187702e-07 ; 0.306062 3.399646e-01 9.993110e-01 8.658075e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 933 - O_Lyso_117 CG_Lyso_121 1 9.043930e-04 6.202486e-07 ; 0.296962 3.296769e-01 9.997044e-01 1.643397e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 934 - O_Lyso_117 CD1_Lyso_121 1 1.577740e-03 1.836782e-06 ; 0.324342 3.388079e-01 9.770849e-01 9.966225e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 935 - O_Lyso_117 CD2_Lyso_121 1 4.279200e-03 1.474395e-05 ; 0.388635 3.104927e-01 6.284689e-01 1.500258e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 936 - O_Lyso_117 C_Lyso_121 1 0.000000e+00 8.889272e-07 ; 0.313140 -8.889272e-07 8.193525e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 903 937 - O_Lyso_117 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 938 - O_Lyso_117 N_Lyso_122 1 0.000000e+00 8.267961e-07 ; 0.311255 -8.267961e-07 1.131250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 903 939 - O_Lyso_117 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 944 - O_Lyso_117 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 947 - O_Lyso_117 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 953 - O_Lyso_117 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 956 - O_Lyso_117 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 965 - O_Lyso_117 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 976 - O_Lyso_117 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 990 - O_Lyso_117 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 995 - O_Lyso_117 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 996 - O_Lyso_117 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 998 - O_Lyso_117 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1004 - O_Lyso_117 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1005 - O_Lyso_117 O_Lyso_128 1 0.000000e+00 6.961160e-06 ; 0.371726 -6.961160e-06 2.175000e-07 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 903 1007 - O_Lyso_117 CA_Lyso_129 1 6.437935e-03 3.213110e-05 ; 0.413393 3.224836e-01 7.113340e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 903 1009 - O_Lyso_117 CB_Lyso_129 1 2.265588e-03 3.825293e-06 ; 0.345075 3.354573e-01 9.154541e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 1010 - O_Lyso_117 C_Lyso_129 1 0.000000e+00 1.225597e-06 ; 0.321634 -1.225597e-06 5.552500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 903 1011 - O_Lyso_117 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1012 - O_Lyso_117 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1017 - O_Lyso_117 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1024 - O_Lyso_117 CB_Lyso_132 1 0.000000e+00 4.363947e-06 ; 0.357539 -4.363947e-06 6.075000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 903 1027 - O_Lyso_117 OD1_Lyso_132 1 0.000000e+00 3.771421e-06 ; 0.353217 -3.771421e-06 2.456775e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 903 1029 - O_Lyso_117 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1032 - O_Lyso_117 CD1_Lyso_133 1 0.000000e+00 1.629532e-06 ; 0.329361 -1.629532e-06 7.744975e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 1037 - O_Lyso_117 CD2_Lyso_133 1 0.000000e+00 2.253450e-06 ; 0.338379 -2.253450e-06 4.987500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 903 1038 - O_Lyso_117 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1040 - O_Lyso_117 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1045 - O_Lyso_117 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1054 - O_Lyso_117 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1060 - O_Lyso_117 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1071 - O_Lyso_117 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1085 - O_Lyso_117 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1097 - O_Lyso_117 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1102 - O_Lyso_117 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1105 - O_Lyso_117 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1111 - O_Lyso_117 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1114 - O_Lyso_117 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1121 - O_Lyso_117 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1128 - O_Lyso_117 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1133 - O_Lyso_117 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1136 - O_Lyso_117 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1147 - O_Lyso_117 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1152 - O_Lyso_117 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1161 - O_Lyso_117 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1172 - O_Lyso_117 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1179 - O_Lyso_117 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1187 - O_Lyso_117 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1194 - O_Lyso_117 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1201 - O_Lyso_117 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1206 - O_Lyso_117 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1217 - O_Lyso_117 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1224 - O_Lyso_117 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1228 - O_Lyso_117 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1235 - O_Lyso_117 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1249 - O_Lyso_117 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1254 - O_Lyso_117 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1255 - O_Lyso_117 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1257 - O_Lyso_117 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1262 - O_Lyso_117 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 903 1274 - O_Lyso_117 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1283 - O_Lyso_117 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 903 1284 - N_Lyso_118 CD1_Lyso_118 1 0.000000e+00 7.333366e-06 ; 0.373344 -7.333366e-06 9.999396e-01 9.948459e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 908 - N_Lyso_118 CD2_Lyso_118 1 0.000000e+00 8.591865e-06 ; 0.378304 -8.591865e-06 9.987987e-01 8.814349e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 909 - N_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.937763e-06 ; 0.354490 -3.937763e-06 9.999894e-01 9.999948e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 904 913 - N_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.373264e-06 ; 0.363792 -5.373264e-06 5.220946e-01 2.135184e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 904 914 - N_Lyso_118 CG_Lyso_119 1 0.000000e+00 3.460511e-06 ; 0.350694 -3.460511e-06 4.513850e-04 1.198919e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 904 915 - N_Lyso_118 NH1_Lyso_119 1 0.000000e+00 1.506542e-06 ; 0.327214 -1.506542e-06 1.142750e-05 9.551475e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 904 919 - N_Lyso_118 NH2_Lyso_119 1 0.000000e+00 1.506542e-06 ; 0.327214 -1.506542e-06 1.142750e-05 9.551475e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 904 920 - N_Lyso_118 C_Lyso_119 1 2.537527e-03 1.230676e-05 ; 0.411423 1.308030e-01 5.646001e-01 4.437178e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 904 921 - N_Lyso_118 N_Lyso_120 1 3.313541e-03 9.902769e-06 ; 0.379528 2.771839e-01 8.658829e-01 3.950342e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 904 923 - N_Lyso_118 CA_Lyso_120 1 1.212599e-02 1.199577e-04 ; 0.463324 3.064408e-01 8.441968e-01 2.180440e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 904 924 - N_Lyso_118 CB_Lyso_120 1 6.826352e-03 5.350069e-05 ; 0.445685 2.177499e-01 1.088238e-01 1.576962e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 904 925 - N_Lyso_118 CG_Lyso_120 1 0.000000e+00 4.699046e-06 ; 0.359750 -4.699046e-06 3.068650e-04 1.931802e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 904 926 - N_Lyso_118 C_Lyso_120 1 0.000000e+00 2.803005e-06 ; 0.344589 -2.803005e-06 4.607500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 904 929 - N_Lyso_118 N_Lyso_121 1 2.385799e-03 9.460200e-06 ; 0.397842 1.504207e-01 2.506099e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 904 931 - N_Lyso_118 CA_Lyso_121 1 1.140248e-02 1.318632e-04 ; 0.475540 2.464989e-01 1.623234e-01 2.315000e-06 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 904 932 - N_Lyso_118 CB_Lyso_121 1 8.369949e-03 5.540886e-05 ; 0.433321 3.160868e-01 6.281347e-01 2.980000e-06 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 904 933 - N_Lyso_118 CG_Lyso_121 1 9.621075e-03 6.865184e-05 ; 0.438771 3.370816e-01 9.448304e-01 6.467550e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 904 934 - N_Lyso_118 CD1_Lyso_121 1 5.258259e-03 2.274371e-05 ; 0.403648 3.039224e-01 4.958194e-01 3.972675e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 935 - N_Lyso_118 CB_Lyso_129 1 0.000000e+00 5.741170e-06 ; 0.365805 -5.741170e-06 9.775000e-07 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 1010 - N_Lyso_118 CG_Lyso_133 1 0.000000e+00 1.109844e-05 ; 0.386461 -1.109844e-05 6.210500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 904 1036 - N_Lyso_118 CD1_Lyso_133 1 0.000000e+00 4.793485e-06 ; 0.360347 -4.793485e-06 9.597500e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 1037 - N_Lyso_118 CD2_Lyso_133 1 0.000000e+00 3.664006e-06 ; 0.352368 -3.664006e-06 1.460500e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 904 1038 - CA_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.286916e-05 ; 0.440149 -5.286916e-05 9.999920e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 914 - CA_Lyso_118 CG_Lyso_119 1 0.000000e+00 1.470501e-04 ; 0.479316 -1.470501e-04 2.267488e-01 8.520970e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 915 - CA_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.257062e-04 ; 0.496739 -2.257062e-04 1.817015e-02 2.966951e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 916 - CA_Lyso_118 NE_Lyso_119 1 0.000000e+00 2.304957e-05 ; 0.410729 -2.304957e-05 5.287930e-03 1.231582e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 917 - CA_Lyso_118 CZ_Lyso_119 1 3.087027e-03 2.882966e-05 ; 0.458898 8.263831e-02 3.537320e-02 7.092380e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 905 918 - CA_Lyso_118 NH1_Lyso_119 1 2.376344e-03 1.659318e-05 ; 0.437190 8.508030e-02 2.834028e-02 5.418750e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 919 - CA_Lyso_118 NH2_Lyso_119 1 2.376344e-03 1.659318e-05 ; 0.437190 8.508030e-02 2.834028e-02 5.418750e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 920 - CA_Lyso_118 C_Lyso_119 1 0.000000e+00 8.432644e-06 ; 0.377714 -8.432644e-06 9.999912e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 905 921 - CA_Lyso_118 O_Lyso_119 1 0.000000e+00 4.006138e-05 ; 0.430091 -4.006138e-05 1.631421e-01 7.063207e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 905 922 - CA_Lyso_118 N_Lyso_120 1 0.000000e+00 3.466762e-06 ; 0.350747 -3.466762e-06 1.000000e+00 4.294859e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 923 - CA_Lyso_118 CA_Lyso_120 1 0.000000e+00 2.145971e-05 ; 0.408290 -2.145971e-05 9.999965e-01 4.073346e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 924 - CA_Lyso_118 CB_Lyso_120 1 8.713050e-03 1.734356e-04 ; 0.520589 1.094314e-01 8.851334e-01 1.054042e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 925 - CA_Lyso_118 CG_Lyso_120 1 0.000000e+00 2.069183e-05 ; 0.407052 -2.069183e-05 3.469012e-03 1.215980e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 926 - CA_Lyso_118 C_Lyso_120 1 9.774519e-03 1.288550e-04 ; 0.486035 1.853657e-01 8.316489e-01 2.262156e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 905 929 - CA_Lyso_118 N_Lyso_121 1 5.675456e-03 2.553339e-05 ; 0.406304 3.153793e-01 9.999756e-01 2.170722e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 931 - CA_Lyso_118 CA_Lyso_121 1 9.142480e-03 8.139738e-05 ; 0.455258 2.567188e-01 9.999961e-01 6.792075e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 932 - CA_Lyso_118 CB_Lyso_121 1 4.052682e-03 1.531812e-05 ; 0.394679 2.680524e-01 1.000000e+00 5.448687e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 933 - CA_Lyso_118 CG_Lyso_121 1 5.366160e-03 3.252590e-05 ; 0.427000 2.213288e-01 9.999966e-01 1.351673e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 934 - CA_Lyso_118 CD1_Lyso_121 1 4.828129e-03 2.187093e-05 ; 0.406769 2.664591e-01 9.869814e-01 5.546977e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 905 935 - CA_Lyso_118 CD2_Lyso_121 1 5.303925e-03 5.996674e-05 ; 0.473753 1.172801e-01 7.269949e-02 7.431870e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 905 936 - CA_Lyso_118 C_Lyso_121 1 1.648183e-02 2.412673e-04 ; 0.494594 2.814830e-01 3.204963e-01 6.177525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 905 937 - CA_Lyso_118 N_Lyso_122 1 1.259800e-02 1.206675e-04 ; 0.460838 3.288158e-01 8.045421e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 905 939 - CA_Lyso_118 CA_Lyso_122 1 3.835758e-02 1.113393e-03 ; 0.554370 3.303650e-01 8.291489e-01 4.171375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 940 - CA_Lyso_118 CB_Lyso_122 1 2.537773e-02 4.943505e-04 ; 0.518717 3.256945e-01 7.571643e-01 1.781750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 941 - CA_Lyso_118 CG_Lyso_122 1 1.378524e-02 2.385656e-04 ; 0.508587 1.991412e-01 6.463150e-02 3.783575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 905 942 - CA_Lyso_118 CD_Lyso_122 1 5.466759e-03 6.983424e-05 ; 0.483493 1.069871e-01 1.076963e-02 1.633950e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 905 943 - CA_Lyso_118 OE1_Lyso_122 1 2.885060e-03 1.676527e-05 ; 0.424010 1.241192e-01 1.502733e-02 2.500475e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 905 944 - CA_Lyso_118 NE2_Lyso_122 1 1.452628e-03 5.991766e-06 ; 0.400467 8.804287e-02 7.451032e-03 2.896550e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 905 945 - CA_Lyso_118 CA_Lyso_129 1 0.000000e+00 8.657995e-05 ; 0.458618 -8.657995e-05 1.613775e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 1009 - CA_Lyso_118 CG_Lyso_133 1 0.000000e+00 7.043830e-05 ; 0.450800 -7.043830e-05 8.219375e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 905 1036 - CA_Lyso_118 CD1_Lyso_133 1 0.000000e+00 2.848318e-05 ; 0.418038 -2.848318e-05 3.586825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 905 1037 - CA_Lyso_118 CD2_Lyso_133 1 0.000000e+00 2.726051e-05 ; 0.416512 -2.726051e-05 5.042000e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 905 1038 - CB_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.579961e-05 ; 0.414605 -2.579961e-05 9.999972e-01 9.999843e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 906 913 - CB_Lyso_118 CB_Lyso_119 1 0.000000e+00 1.965353e-05 ; 0.405309 -1.965353e-05 9.719932e-01 4.914650e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 914 - CB_Lyso_118 CG_Lyso_119 1 0.000000e+00 5.130597e-05 ; 0.439050 -5.130597e-05 1.252613e-01 1.484973e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 915 - CB_Lyso_118 CD_Lyso_119 1 0.000000e+00 5.564551e-05 ; 0.442031 -5.564551e-05 5.281667e-03 3.207329e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 916 - CB_Lyso_118 NE_Lyso_119 1 0.000000e+00 3.756418e-06 ; 0.353100 -3.756418e-06 3.330187e-03 3.847842e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 906 917 - CB_Lyso_118 CZ_Lyso_119 1 1.760739e-03 7.818901e-06 ; 0.405423 9.912526e-02 3.148050e-02 4.580645e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 906 918 - CB_Lyso_118 NH1_Lyso_119 1 1.316996e-03 3.537192e-06 ; 0.372831 1.225886e-01 3.065667e-02 2.826582e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 906 919 - CB_Lyso_118 NH2_Lyso_119 1 1.316996e-03 3.537192e-06 ; 0.372831 1.225886e-01 3.065667e-02 2.826582e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 906 920 - CB_Lyso_118 C_Lyso_119 1 0.000000e+00 7.421388e-05 ; 0.452766 -7.421388e-05 5.438010e-02 5.467685e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 906 921 - CB_Lyso_118 N_Lyso_120 1 0.000000e+00 7.076562e-06 ; 0.372236 -7.076562e-06 9.750000e-07 9.144217e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 906 923 - CB_Lyso_118 CA_Lyso_120 1 0.000000e+00 7.798309e-05 ; 0.454639 -7.798309e-05 2.750000e-08 1.251500e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 906 924 - CB_Lyso_118 N_Lyso_121 1 0.000000e+00 6.932020e-06 ; 0.371597 -6.932020e-06 5.445000e-06 1.901692e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 906 931 - CB_Lyso_118 CA_Lyso_121 1 0.000000e+00 7.848683e-05 ; 0.454883 -7.848683e-05 2.746939e-02 1.443886e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 906 932 - CB_Lyso_118 CB_Lyso_121 1 1.107504e-02 1.560535e-04 ; 0.491460 1.964976e-01 4.327257e-01 9.479512e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 933 - CB_Lyso_118 CG_Lyso_121 1 1.295381e-02 2.630041e-04 ; 0.522309 1.595044e-01 4.220784e-01 1.898345e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 906 934 - CB_Lyso_118 CD1_Lyso_121 1 8.433994e-03 9.498503e-05 ; 0.473446 1.872196e-01 2.967434e-01 7.785870e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 906 935 - CB_Lyso_118 CD2_Lyso_121 1 0.000000e+00 1.079011e-05 ; 0.385554 -1.079011e-05 3.193577e-03 1.333822e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 906 936 - CB_Lyso_118 CB_Lyso_122 1 0.000000e+00 1.846793e-05 ; 0.403213 -1.846793e-05 3.675850e-04 6.964250e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 941 - CB_Lyso_118 CG_Lyso_122 1 0.000000e+00 3.008262e-04 ; 0.508776 -3.008262e-04 5.442175e-03 2.085135e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 906 942 - CB_Lyso_118 OE1_Lyso_122 1 1.530932e-03 5.580112e-06 ; 0.392297 1.050048e-01 1.036239e-02 6.774525e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 906 944 - CB_Lyso_118 NE2_Lyso_122 1 1.048938e-03 3.220968e-06 ; 0.381247 8.539900e-02 7.077647e-03 1.113490e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 906 945 - CB_Lyso_118 CD2_Lyso_133 1 0.000000e+00 2.204286e-05 ; 0.409203 -2.204286e-05 3.205000e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 906 1038 - CG_Lyso_118 O_Lyso_118 1 0.000000e+00 4.145694e-05 ; 0.431320 -4.145694e-05 1.000000e+00 9.995124e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 907 911 - CG_Lyso_118 N_Lyso_119 1 0.000000e+00 9.502201e-05 ; 0.462188 -9.502201e-05 9.999981e-01 9.999960e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 907 912 - CG_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.744304e-04 ; 0.518141 -3.744304e-04 9.993717e-01 9.917948e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 907 913 - CG_Lyso_118 CB_Lyso_119 1 0.000000e+00 2.913089e-05 ; 0.418822 -2.913089e-05 1.111552e-03 1.896450e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 914 - CG_Lyso_118 CG_Lyso_119 1 0.000000e+00 3.606976e-05 ; 0.426346 -3.606976e-05 3.601475e-04 8.681598e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 915 - CG_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.750572e-05 ; 0.416823 -2.750572e-05 2.156550e-04 2.068896e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 916 - CG_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.431733e-05 ; 0.394750 -1.431733e-05 1.336250e-05 4.803675e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 907 917 - CG_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.451318e-06 ; 0.364230 -5.451318e-06 1.755512e-03 5.275275e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 907 918 - CG_Lyso_118 NH1_Lyso_119 1 0.000000e+00 7.839172e-06 ; 0.375424 -7.839172e-06 3.479435e-03 4.381727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 907 919 - CG_Lyso_118 NH2_Lyso_119 1 0.000000e+00 7.839172e-06 ; 0.375424 -7.839172e-06 3.479435e-03 4.381727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 907 920 - CG_Lyso_118 CA_Lyso_121 1 0.000000e+00 3.746341e-04 ; 0.518164 -3.746341e-04 5.956322e-03 1.451130e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 907 932 - CG_Lyso_118 CB_Lyso_121 1 1.390798e-02 2.782180e-04 ; 0.521019 1.738133e-01 3.171925e-01 1.080105e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 933 - CG_Lyso_118 CG_Lyso_121 1 1.726093e-02 4.452399e-04 ; 0.543569 1.672917e-01 6.141935e-01 2.374234e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 907 934 - CG_Lyso_118 CD1_Lyso_121 1 9.423465e-03 1.060843e-04 ; 0.473413 2.092715e-01 7.093302e-01 1.212120e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 907 935 - CG_Lyso_118 CD2_Lyso_121 1 0.000000e+00 6.155446e-05 ; 0.445764 -6.155446e-05 1.242546e-02 1.946711e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 907 936 - CG_Lyso_118 N_Lyso_122 1 0.000000e+00 1.227892e-05 ; 0.389730 -1.227892e-05 2.216500e-05 6.043725e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 907 939 - CG_Lyso_118 CA_Lyso_122 1 0.000000e+00 8.426522e-05 ; 0.457584 -8.426522e-05 2.543475e-04 1.678390e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 907 940 - CG_Lyso_118 CB_Lyso_122 1 0.000000e+00 3.703108e-05 ; 0.427281 -3.703108e-05 7.383575e-04 2.183535e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 941 - CG_Lyso_118 CG_Lyso_122 1 0.000000e+00 4.388826e-05 ; 0.433374 -4.388826e-05 3.989950e-04 4.906230e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 907 942 - CG_Lyso_118 CD_Lyso_122 1 0.000000e+00 1.743825e-05 ; 0.401290 -1.743825e-05 2.000075e-04 1.845087e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 907 943 - CG_Lyso_118 OE1_Lyso_122 1 0.000000e+00 4.990303e-06 ; 0.361557 -4.990303e-06 5.891025e-04 2.231905e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 907 944 - CG_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.494873e-05 ; 0.396172 -1.494873e-05 1.938160e-03 5.084097e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 907 945 - CG_Lyso_118 CD1_Lyso_133 1 0.000000e+00 2.428786e-05 ; 0.412524 -2.428786e-05 1.153910e-03 6.895000e-06 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 907 1037 - CG_Lyso_118 CD2_Lyso_133 1 4.694082e-03 6.451744e-05 ; 0.489427 8.538159e-02 7.075252e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 907 1038 -CD1_Lyso_118 C_Lyso_118 1 0.000000e+00 8.508687e-05 ; 0.457954 -8.508687e-05 9.540234e-01 9.522919e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 908 910 -CD1_Lyso_118 O_Lyso_118 1 0.000000e+00 5.504242e-06 ; 0.364523 -5.504242e-06 5.832067e-03 1.717667e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 908 911 -CD1_Lyso_118 N_Lyso_119 1 0.000000e+00 6.107580e-06 ; 0.367696 -6.107580e-06 1.372297e-03 3.020415e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 908 912 -CD1_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.756256e-05 ; 0.416895 -2.756256e-05 5.810975e-04 2.515758e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 908 913 -CD1_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.768895e-06 ; 0.365952 -5.768895e-06 3.508975e-04 1.509077e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 908 918 -CD1_Lyso_118 NH1_Lyso_119 1 0.000000e+00 3.182752e-06 ; 0.348257 -3.182752e-06 5.916800e-04 1.708042e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 908 919 -CD1_Lyso_118 NH2_Lyso_119 1 0.000000e+00 3.182752e-06 ; 0.348257 -3.182752e-06 5.916800e-04 1.708042e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 908 920 -CD1_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.096082e-05 ; 0.386059 -1.096082e-05 1.105150e-03 9.405345e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 908 932 -CD1_Lyso_118 CB_Lyso_121 1 0.000000e+00 2.178850e-05 ; 0.408808 -2.178850e-05 9.365820e-03 6.835365e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 908 933 -CD1_Lyso_118 CG_Lyso_121 1 0.000000e+00 7.050362e-05 ; 0.450835 -7.050362e-05 2.386716e-02 1.894530e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 908 934 -CD1_Lyso_118 CD1_Lyso_121 1 0.000000e+00 1.038056e-05 ; 0.384313 -1.038056e-05 2.915039e-02 1.234226e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 908 935 -CD1_Lyso_118 CD2_Lyso_121 1 0.000000e+00 1.500105e-05 ; 0.396287 -1.500105e-05 1.834077e-03 1.601288e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 908 936 -CD1_Lyso_118 CA_Lyso_122 1 0.000000e+00 4.109827e-05 ; 0.431008 -4.109827e-05 1.589000e-05 1.999910e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 908 940 -CD1_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.295766e-05 ; 0.391481 -1.295766e-05 4.996750e-05 5.300807e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 908 942 -CD1_Lyso_118 CD_Lyso_122 1 0.000000e+00 7.882523e-06 ; 0.375597 -7.882523e-06 4.998750e-05 4.135302e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 908 943 -CD1_Lyso_118 OE1_Lyso_122 1 0.000000e+00 2.585597e-06 ; 0.342279 -2.585597e-06 1.978000e-05 2.296917e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 908 944 -CD1_Lyso_118 NE2_Lyso_122 1 0.000000e+00 7.972584e-06 ; 0.375953 -7.972584e-06 1.152175e-04 6.272907e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 908 945 -CD1_Lyso_118 CD1_Lyso_133 1 0.000000e+00 9.181282e-06 ; 0.380401 -9.181282e-06 8.571075e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 908 1037 -CD1_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.885631e-05 ; 0.403913 -1.885631e-05 5.025000e-07 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 908 1204 -CD2_Lyso_118 C_Lyso_118 1 0.000000e+00 1.709947e-05 ; 0.400635 -1.709947e-05 9.994712e-01 9.975517e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 909 910 -CD2_Lyso_118 O_Lyso_118 1 0.000000e+00 1.628256e-05 ; 0.399004 -1.628256e-05 6.549421e-01 2.174402e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 909 911 -CD2_Lyso_118 N_Lyso_119 1 0.000000e+00 3.995888e-06 ; 0.354923 -3.995888e-06 1.890410e-03 5.212387e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 909 912 -CD2_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.845396e-05 ; 0.418002 -2.845396e-05 2.584000e-04 2.670202e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 909 913 -CD2_Lyso_118 CZ_Lyso_119 1 0.000000e+00 7.815452e-06 ; 0.375330 -7.815452e-06 5.951500e-05 4.482535e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 909 918 -CD2_Lyso_118 NH1_Lyso_119 1 0.000000e+00 3.816361e-06 ; 0.353566 -3.816361e-06 2.750475e-04 3.656655e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 909 919 -CD2_Lyso_118 NH2_Lyso_119 1 0.000000e+00 3.816361e-06 ; 0.353566 -3.816361e-06 2.750475e-04 3.656655e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 909 920 -CD2_Lyso_118 N_Lyso_121 1 0.000000e+00 4.694478e-06 ; 0.359721 -4.694478e-06 1.372500e-05 1.514977e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 909 931 -CD2_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.809227e-04 ; 0.487668 -1.809227e-04 6.175965e-03 9.933157e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 909 932 -CD2_Lyso_118 CB_Lyso_121 1 7.427630e-03 6.383728e-05 ; 0.452589 2.160559e-01 4.872715e-01 7.297497e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 909 933 -CD2_Lyso_118 CG_Lyso_121 1 9.044164e-03 1.023281e-04 ; 0.473810 1.998397e-01 6.897735e-01 1.415975e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 909 934 -CD2_Lyso_118 CD1_Lyso_121 1 3.219130e-03 1.057664e-05 ; 0.385568 2.449454e-01 8.368935e-01 7.146620e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 909 935 -CD2_Lyso_118 CD2_Lyso_121 1 0.000000e+00 5.737287e-06 ; 0.365785 -5.737287e-06 1.925919e-02 1.356296e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 909 936 -CD2_Lyso_118 CA_Lyso_122 1 0.000000e+00 4.072994e-05 ; 0.430685 -4.072994e-05 1.324000e-05 1.503912e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 909 940 -CD2_Lyso_118 CB_Lyso_122 1 0.000000e+00 2.300946e-05 ; 0.410669 -2.300946e-05 2.412500e-06 1.763022e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 909 941 -CD2_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.810445e-05 ; 0.402546 -1.810445e-05 1.046250e-04 4.579867e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 909 942 -CD2_Lyso_118 CD_Lyso_122 1 0.000000e+00 7.839308e-06 ; 0.375425 -7.839308e-06 4.992250e-05 3.887652e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 909 943 -CD2_Lyso_118 OE1_Lyso_122 1 0.000000e+00 3.209022e-06 ; 0.348496 -3.209022e-06 1.412500e-06 2.541585e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 909 944 -CD2_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.117016e-05 ; 0.386668 -1.117016e-05 2.193350e-04 6.457227e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 909 945 -CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.152514e-05 ; 0.387677 -1.152514e-05 1.412800e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 909 1204 - C_Lyso_118 CG_Lyso_119 1 0.000000e+00 6.487019e-05 ; 0.447717 -6.487019e-05 9.998081e-01 9.995322e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 915 - C_Lyso_118 CD_Lyso_119 1 0.000000e+00 3.505976e-05 ; 0.425338 -3.505976e-05 2.231481e-01 4.107191e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 916 - C_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.973615e-06 ; 0.334661 -1.973615e-06 2.869387e-02 1.883760e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 917 - C_Lyso_118 CZ_Lyso_119 1 1.095677e-03 2.688064e-06 ; 0.367248 1.116518e-01 4.704314e-02 5.365307e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 910 918 - C_Lyso_118 NH1_Lyso_119 1 8.789981e-04 1.790865e-06 ; 0.356051 1.078581e-01 3.665526e-02 4.500615e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 919 - C_Lyso_118 NH2_Lyso_119 1 8.789981e-04 1.790865e-06 ; 0.356051 1.078581e-01 3.665526e-02 4.500615e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 920 - C_Lyso_118 O_Lyso_119 1 0.000000e+00 3.908356e-06 ; 0.354269 -3.908356e-06 1.000000e+00 9.139906e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 910 922 - C_Lyso_118 N_Lyso_120 1 0.000000e+00 8.959171e-07 ; 0.313345 -8.959171e-07 1.000000e+00 9.378663e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 923 - C_Lyso_118 CA_Lyso_120 1 0.000000e+00 4.223602e-06 ; 0.356566 -4.223602e-06 1.000000e+00 7.355480e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 910 924 - C_Lyso_118 CB_Lyso_120 1 0.000000e+00 1.320702e-05 ; 0.392103 -1.320702e-05 5.299225e-01 1.778598e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 925 - C_Lyso_118 CG_Lyso_120 1 0.000000e+00 7.803479e-06 ; 0.375282 -7.803479e-06 1.302500e-04 1.572842e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 926 - C_Lyso_118 C_Lyso_120 1 3.441084e-03 1.639620e-05 ; 0.410212 1.805458e-01 9.777139e-01 2.920778e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 910 929 - C_Lyso_118 N_Lyso_121 1 2.138508e-03 3.598271e-06 ; 0.344877 3.177370e-01 9.999227e-01 2.073340e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 931 - C_Lyso_118 CA_Lyso_121 1 5.297576e-03 2.389926e-05 ; 0.406491 2.935689e-01 1.000000e+00 3.317450e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 910 932 - C_Lyso_118 CB_Lyso_121 1 4.028323e-03 1.311374e-05 ; 0.384976 3.093585e-01 9.998267e-01 2.439975e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 933 - C_Lyso_118 CG_Lyso_121 1 8.196600e-03 6.866970e-05 ; 0.450666 2.445920e-01 9.805175e-01 8.430827e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 910 934 - C_Lyso_118 CD1_Lyso_121 1 6.857090e-03 5.287603e-05 ; 0.444481 2.223110e-01 2.298400e-01 3.047925e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 910 935 - C_Lyso_118 CD2_Lyso_121 1 0.000000e+00 5.732966e-06 ; 0.365762 -5.732966e-06 1.088755e-03 4.452795e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 910 936 - C_Lyso_118 C_Lyso_121 1 7.791079e-03 4.824222e-05 ; 0.428521 3.145633e-01 6.097983e-01 7.150000e-07 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 910 937 - C_Lyso_118 N_Lyso_122 1 3.429217e-03 8.653519e-06 ; 0.368977 3.397326e-01 9.948129e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 910 939 - C_Lyso_118 CA_Lyso_122 1 1.148729e-02 9.713697e-05 ; 0.451365 3.396181e-01 9.926016e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 910 940 - C_Lyso_118 CB_Lyso_122 1 6.159085e-03 2.792974e-05 ; 0.406841 3.395514e-01 9.913150e-01 1.894450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 941 - C_Lyso_118 CG_Lyso_122 1 3.720513e-03 1.633477e-05 ; 0.404655 2.118520e-01 8.275374e-02 4.997325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 910 942 - C_Lyso_118 CD_Lyso_122 1 2.623195e-03 1.013579e-05 ; 0.396130 1.697241e-01 3.647678e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 910 943 - C_Lyso_118 OE1_Lyso_122 1 1.000018e-03 1.505448e-06 ; 0.338540 1.660696e-01 3.397457e-02 2.498850e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 910 944 - C_Lyso_118 NE2_Lyso_122 1 3.305642e-04 2.885877e-07 ; 0.309151 9.466161e-02 8.474457e-03 2.512550e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 910 945 - O_Lyso_118 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 911 - O_Lyso_118 CB_Lyso_119 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999758e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 914 - O_Lyso_118 CG_Lyso_119 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 5.831437e-02 6.322502e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 915 - O_Lyso_118 CD_Lyso_119 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.394580e-03 1.506095e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 916 - O_Lyso_118 NE_Lyso_119 1 0.000000e+00 3.832057e-07 ; 0.291935 -3.832057e-07 4.225750e-03 1.765632e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 917 - O_Lyso_118 CZ_Lyso_119 1 0.000000e+00 9.443096e-06 ; 0.381294 -9.443096e-06 2.518626e-02 7.704637e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 918 - O_Lyso_118 NH1_Lyso_119 1 0.000000e+00 6.521234e-07 ; 0.305160 -6.521234e-07 1.499384e-02 5.297670e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 919 - O_Lyso_118 NH2_Lyso_119 1 0.000000e+00 6.521234e-07 ; 0.305160 -6.521234e-07 1.499384e-02 5.297670e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 920 - O_Lyso_118 C_Lyso_119 1 0.000000e+00 4.614729e-07 ; 0.296491 -4.614729e-07 9.999881e-01 9.818070e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 921 - O_Lyso_118 O_Lyso_119 1 0.000000e+00 2.593429e-06 ; 0.342365 -2.593429e-06 1.000000e+00 8.689935e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 911 922 - O_Lyso_118 N_Lyso_120 1 0.000000e+00 2.027023e-06 ; 0.335407 -2.027023e-06 9.996986e-01 5.935148e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 923 - O_Lyso_118 CA_Lyso_120 1 0.000000e+00 5.031041e-06 ; 0.361802 -5.031041e-06 9.972524e-01 4.457045e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 911 924 - O_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.431472e-06 ; 0.340530 -2.431472e-06 8.653375e-04 1.743101e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 925 - O_Lyso_118 C_Lyso_120 1 1.815814e-03 4.206345e-06 ; 0.363752 1.959647e-01 8.937569e-01 1.978305e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 929 - O_Lyso_118 O_Lyso_120 1 1.890023e-03 1.264134e-05 ; 0.434065 7.064493e-02 2.886653e-01 7.307967e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 911 930 - O_Lyso_118 N_Lyso_121 1 5.978121e-04 3.282066e-07 ; 0.286152 2.722213e-01 9.974083e-01 5.011392e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 931 - O_Lyso_118 CA_Lyso_121 1 1.283942e-03 1.614960e-06 ; 0.328551 2.551930e-01 9.997434e-01 6.994842e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 911 932 - O_Lyso_118 CB_Lyso_121 1 1.070884e-03 1.045778e-06 ; 0.314980 2.741481e-01 9.991649e-01 4.835600e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 933 - O_Lyso_118 CG_Lyso_121 1 3.617768e-03 1.458100e-05 ; 0.398925 2.244058e-01 9.479561e-01 1.206913e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 911 934 - O_Lyso_118 CD1_Lyso_121 1 2.198190e-03 8.560996e-06 ; 0.396652 1.411063e-01 8.152457e-02 5.243760e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 911 935 - O_Lyso_118 CD2_Lyso_121 1 0.000000e+00 1.431614e-06 ; 0.325826 -1.431614e-06 7.717500e-04 7.571160e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 911 936 - O_Lyso_118 C_Lyso_121 1 1.946600e-03 2.789285e-06 ; 0.335765 3.396257e-01 9.927473e-01 2.854000e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 937 - O_Lyso_118 O_Lyso_121 1 6.175073e-03 4.175286e-05 ; 0.434851 2.283168e-01 4.253366e-01 5.018712e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 911 938 - O_Lyso_118 N_Lyso_122 1 4.204257e-04 1.299719e-07 ; 0.260032 3.399922e-01 9.998483e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 911 939 - O_Lyso_118 CA_Lyso_122 1 2.295770e-03 3.875532e-06 ; 0.345065 3.399894e-01 9.997936e-01 4.484500e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 911 940 - O_Lyso_118 CB_Lyso_122 1 1.153212e-03 9.779295e-07 ; 0.307657 3.399778e-01 9.995684e-01 3.862275e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 941 - O_Lyso_118 CG_Lyso_122 1 1.546707e-03 2.083558e-06 ; 0.332327 2.870453e-01 3.571052e-01 1.158302e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 911 942 - O_Lyso_118 CD_Lyso_122 1 1.054735e-03 1.449587e-06 ; 0.333439 1.918590e-01 5.609787e-02 7.263675e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 943 - O_Lyso_118 OE1_Lyso_122 1 1.932757e-03 3.278879e-06 ; 0.345349 2.848190e-01 5.870905e-01 2.308885e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 911 944 - O_Lyso_118 NE2_Lyso_122 1 1.093024e-04 3.158339e-08 ; 0.257121 9.456716e-02 8.458907e-03 6.180700e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 911 945 - O_Lyso_118 C_Lyso_122 1 0.000000e+00 1.322988e-06 ; 0.323690 -1.322988e-06 2.548750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 911 946 - O_Lyso_118 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 947 - O_Lyso_118 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 953 - O_Lyso_118 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 956 - O_Lyso_118 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 965 - O_Lyso_118 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 976 - O_Lyso_118 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 990 - O_Lyso_118 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 995 - O_Lyso_118 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 996 - O_Lyso_118 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 998 - O_Lyso_118 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1004 - O_Lyso_118 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1005 - O_Lyso_118 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1007 - O_Lyso_118 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1012 - O_Lyso_118 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1017 - O_Lyso_118 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1024 - O_Lyso_118 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1029 - O_Lyso_118 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1032 - O_Lyso_118 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1040 - O_Lyso_118 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1045 - O_Lyso_118 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1054 - O_Lyso_118 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1060 - O_Lyso_118 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1071 - O_Lyso_118 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1085 - O_Lyso_118 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1097 - O_Lyso_118 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1102 - O_Lyso_118 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1105 - O_Lyso_118 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1111 - O_Lyso_118 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1114 - O_Lyso_118 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1121 - O_Lyso_118 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1128 - O_Lyso_118 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1133 - O_Lyso_118 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1136 - O_Lyso_118 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1147 - O_Lyso_118 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1152 - O_Lyso_118 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1161 - O_Lyso_118 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1172 - O_Lyso_118 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1179 - O_Lyso_118 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1187 - O_Lyso_118 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1194 - O_Lyso_118 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1201 - O_Lyso_118 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1206 - O_Lyso_118 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1217 - O_Lyso_118 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1224 - O_Lyso_118 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1228 - O_Lyso_118 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1235 - O_Lyso_118 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1249 - O_Lyso_118 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1254 - O_Lyso_118 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1255 - O_Lyso_118 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1257 - O_Lyso_118 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1262 - O_Lyso_118 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 911 1274 - O_Lyso_118 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1283 - O_Lyso_118 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 911 1284 - N_Lyso_119 CD_Lyso_119 1 0.000000e+00 1.331690e-05 ; 0.392374 -1.331690e-05 9.283741e-01 9.404532e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 916 - N_Lyso_119 NE_Lyso_119 1 0.000000e+00 4.695763e-07 ; 0.296922 -4.695763e-07 8.616725e-02 6.806426e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 912 917 - N_Lyso_119 CZ_Lyso_119 1 5.354370e-04 6.301694e-07 ; 0.324931 1.137364e-01 5.586635e-02 6.118485e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 912 918 - N_Lyso_119 NH1_Lyso_119 1 5.707832e-04 5.779733e-07 ; 0.316888 1.409206e-01 4.061621e-02 2.621932e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 912 919 - N_Lyso_119 NH2_Lyso_119 1 5.707832e-04 5.779733e-07 ; 0.316888 1.409206e-01 4.061621e-02 2.621932e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 912 920 - N_Lyso_119 CA_Lyso_120 1 0.000000e+00 4.060123e-06 ; 0.355395 -4.060123e-06 1.000000e+00 9.999466e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 912 924 - N_Lyso_119 CB_Lyso_120 1 0.000000e+00 5.454560e-06 ; 0.364248 -5.454560e-06 5.122651e-01 2.093012e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 925 - N_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.322289e-06 ; 0.339229 -2.322289e-06 3.411797e-03 1.252174e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 926 - N_Lyso_119 CE_Lyso_120 1 0.000000e+00 6.765234e-06 ; 0.370843 -6.765234e-06 2.150000e-07 3.491470e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 912 928 - N_Lyso_119 C_Lyso_120 1 2.165450e-03 1.102512e-05 ; 0.414769 1.063293e-01 3.022017e-01 3.822466e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 912 929 - N_Lyso_119 N_Lyso_121 1 3.643940e-03 1.221727e-05 ; 0.386872 2.717117e-01 6.430782e-01 3.263267e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 912 931 - N_Lyso_119 CA_Lyso_121 1 1.273231e-02 1.367547e-04 ; 0.469720 2.963550e-01 5.684726e-01 1.786425e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 912 932 - N_Lyso_119 CB_Lyso_121 1 4.730267e-03 3.774396e-05 ; 0.447020 1.482054e-01 2.400435e-02 3.474550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 933 - N_Lyso_119 CG_Lyso_121 1 0.000000e+00 9.384452e-06 ; 0.381096 -9.384452e-06 7.231425e-04 3.508327e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 912 934 - N_Lyso_119 N_Lyso_122 1 1.954531e-03 7.740555e-06 ; 0.397760 1.233824e-01 1.481355e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 912 939 - N_Lyso_119 CA_Lyso_122 1 1.108171e-02 1.266029e-04 ; 0.474576 2.424990e-01 1.501764e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 912 940 - N_Lyso_119 CB_Lyso_122 1 7.852444e-03 4.899517e-05 ; 0.429067 3.146273e-01 6.105586e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 941 - N_Lyso_119 CG_Lyso_122 1 3.421209e-03 1.681931e-05 ; 0.412355 1.739767e-01 3.962140e-02 3.111900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 912 942 - N_Lyso_119 CD_Lyso_122 1 1.581271e-03 5.939908e-06 ; 0.394272 1.052380e-01 1.040950e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 912 943 - N_Lyso_119 OE1_Lyso_122 1 6.224794e-04 7.358840e-07 ; 0.325173 1.316378e-01 1.739309e-02 3.176025e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 912 944 - N_Lyso_119 NE2_Lyso_122 1 5.069283e-04 7.261468e-07 ; 0.335748 8.847256e-02 7.513550e-03 3.672475e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 912 945 - CA_Lyso_119 NE_Lyso_119 1 0.000000e+00 1.521819e-06 ; 0.327489 -1.521819e-06 9.999739e-01 9.995920e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 917 - CA_Lyso_119 CZ_Lyso_119 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 7.405867e-01 5.348164e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 918 - CA_Lyso_119 NH1_Lyso_119 1 0.000000e+00 1.919680e-06 ; 0.333889 -1.919680e-06 2.303326e-01 8.194336e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 919 - CA_Lyso_119 NH2_Lyso_119 1 0.000000e+00 1.919680e-06 ; 0.333889 -1.919680e-06 2.303326e-01 8.194336e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 920 - CA_Lyso_119 CB_Lyso_120 1 0.000000e+00 5.757589e-05 ; 0.443289 -5.757589e-05 9.999927e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 925 - CA_Lyso_119 CG_Lyso_120 1 0.000000e+00 6.839013e-05 ; 0.449693 -6.839013e-05 9.996916e-01 8.635133e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 926 - CA_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.115017e-04 ; 0.468389 -1.115017e-04 4.259090e-02 9.808485e-02 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 913 927 - CA_Lyso_119 CE_Lyso_120 1 0.000000e+00 2.514470e-05 ; 0.413717 -2.514470e-05 2.953013e-02 7.787894e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 913 928 - CA_Lyso_119 C_Lyso_120 1 0.000000e+00 9.200812e-06 ; 0.380469 -9.200812e-06 9.999973e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 929 - CA_Lyso_119 O_Lyso_120 1 0.000000e+00 5.071355e-05 ; 0.438625 -5.071355e-05 8.836372e-02 7.282985e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 913 930 - CA_Lyso_119 N_Lyso_121 1 0.000000e+00 3.555090e-06 ; 0.351483 -3.555090e-06 9.999946e-01 4.012279e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 931 - CA_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.114835e-05 ; 0.407793 -2.114835e-05 9.999953e-01 3.719440e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 913 932 - CA_Lyso_119 CB_Lyso_121 1 9.543757e-03 1.938206e-04 ; 0.522332 1.174840e-01 8.468377e-01 8.622731e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 933 - CA_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.501160e-04 ; 0.535021 -5.501160e-04 4.086338e-02 1.682650e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 913 934 - CA_Lyso_119 C_Lyso_121 1 1.049265e-02 1.346350e-04 ; 0.483852 2.044336e-01 8.475762e-01 1.591227e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 937 - CA_Lyso_119 N_Lyso_122 1 5.792594e-03 2.467246e-05 ; 0.402615 3.399960e-01 9.999215e-01 1.198680e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 939 - CA_Lyso_119 CA_Lyso_122 1 8.184284e-03 6.649644e-05 ; 0.448370 2.518274e-01 9.999976e-01 7.469832e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 913 940 - CA_Lyso_119 CB_Lyso_122 1 3.149679e-03 9.985036e-06 ; 0.383278 2.483837e-01 1.000000e+00 7.987195e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 941 - CA_Lyso_119 CG_Lyso_122 1 5.107533e-03 2.740868e-05 ; 0.418420 2.379437e-01 9.369071e-01 9.167625e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 942 - CA_Lyso_119 CD_Lyso_122 1 6.160029e-03 3.793391e-05 ; 0.428129 2.500794e-01 4.681917e-01 3.618242e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 943 - CA_Lyso_119 OE1_Lyso_122 1 1.794108e-03 2.938597e-06 ; 0.343333 2.738400e-01 4.814295e-01 2.343945e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 913 944 - CA_Lyso_119 NE2_Lyso_122 1 1.183975e-03 2.910402e-06 ; 0.367368 1.204127e-01 6.215564e-02 5.978500e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 913 945 - CA_Lyso_119 C_Lyso_122 1 1.718328e-02 2.390571e-04 ; 0.490417 3.087809e-01 5.449462e-01 2.553175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 946 - CA_Lyso_119 N_Lyso_123 1 1.213685e-02 1.097836e-04 ; 0.456463 3.354398e-01 9.151436e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 948 - CA_Lyso_119 CA_Lyso_123 1 3.630102e-02 9.757568e-04 ; 0.547315 3.376261e-01 9.548887e-01 1.646700e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 913 949 - CA_Lyso_119 CB_Lyso_123 1 2.329348e-02 4.027073e-04 ; 0.508502 3.368367e-01 9.403415e-01 2.403675e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 950 - CA_Lyso_119 CG_Lyso_123 1 1.519296e-02 1.710419e-04 ; 0.473416 3.373824e-01 9.503731e-01 2.501850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 951 - CA_Lyso_119 CD_Lyso_123 1 1.182445e-02 1.120485e-04 ; 0.460014 3.119579e-01 5.796737e-01 4.458500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 952 - CA_Lyso_119 OE1_Lyso_123 1 5.418828e-03 2.950189e-05 ; 0.419428 2.488290e-01 1.698473e-01 2.045875e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 913 953 - CA_Lyso_119 NE2_Lyso_123 1 6.144094e-03 3.258308e-05 ; 0.417595 2.896433e-01 3.756098e-01 1.149157e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 913 954 - CA_Lyso_119 CD_Lyso_125 1 0.000000e+00 3.794010e-05 ; 0.428146 -3.794010e-05 3.764925e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 913 970 - CA_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.480627e-05 ; 0.395856 -1.480627e-05 5.530150e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 913 972 - CA_Lyso_119 NH1_Lyso_125 1 3.338920e-03 2.894454e-05 ; 0.453238 9.629092e-02 8.747247e-03 2.386900e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 973 - CA_Lyso_119 NH2_Lyso_125 1 3.338920e-03 2.894454e-05 ; 0.453238 9.629092e-02 8.747247e-03 2.386900e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 913 974 - CB_Lyso_119 CZ_Lyso_119 1 0.000000e+00 3.261865e-06 ; 0.348971 -3.261865e-06 9.999100e-01 9.993619e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 914 918 - CB_Lyso_119 NH1_Lyso_119 1 0.000000e+00 1.304593e-06 ; 0.323313 -1.304593e-06 5.492819e-01 5.068696e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 914 919 - CB_Lyso_119 NH2_Lyso_119 1 0.000000e+00 1.304593e-06 ; 0.323313 -1.304593e-06 5.492819e-01 5.068696e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 914 920 - CB_Lyso_119 CA_Lyso_120 1 0.000000e+00 2.974752e-05 ; 0.419554 -2.974752e-05 9.999990e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 914 924 - CB_Lyso_119 CB_Lyso_120 1 0.000000e+00 2.204086e-05 ; 0.409200 -2.204086e-05 9.035669e-01 5.164446e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 925 - CB_Lyso_119 CG_Lyso_120 1 4.113363e-03 4.715316e-05 ; 0.474845 8.970639e-02 8.770829e-01 1.532739e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 926 - CB_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.090717e-05 ; 0.385901 -1.090717e-05 2.391954e-02 1.555861e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 914 927 - CB_Lyso_119 CE_Lyso_120 1 0.000000e+00 3.501610e-06 ; 0.351039 -3.501610e-06 4.267680e-02 1.430900e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 914 928 - CB_Lyso_119 C_Lyso_120 1 0.000000e+00 9.864401e-05 ; 0.463631 -9.864401e-05 2.222716e-02 5.659785e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 914 929 - CB_Lyso_119 CA_Lyso_122 1 1.170283e-02 2.709570e-04 ; 0.533869 1.263634e-01 1.128671e-01 9.669987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 914 940 - CB_Lyso_119 CB_Lyso_122 1 1.055191e-02 1.259901e-04 ; 0.478080 2.209358e-01 6.017703e-01 8.196402e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 941 - CB_Lyso_119 CG_Lyso_122 1 2.279613e-03 1.809887e-05 ; 0.446648 7.178126e-02 4.442115e-02 1.100007e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 942 - CB_Lyso_119 CD_Lyso_122 1 2.493716e-03 1.746754e-05 ; 0.437419 8.900253e-02 3.051616e-02 5.406317e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 914 943 - CB_Lyso_119 OE1_Lyso_122 1 1.729765e-03 4.660348e-06 ; 0.373026 1.605076e-01 8.280703e-02 3.652385e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 914 944 - CB_Lyso_119 NE2_Lyso_122 1 0.000000e+00 2.109125e-05 ; 0.407701 -2.109125e-05 1.379707e-02 6.095830e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 914 945 - CB_Lyso_119 CA_Lyso_123 1 0.000000e+00 5.077326e-05 ; 0.438668 -5.077326e-05 2.615250e-05 8.166250e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 914 949 - CB_Lyso_119 CB_Lyso_123 1 7.569568e-03 1.244909e-04 ; 0.504287 1.150654e-01 1.260149e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 950 - CB_Lyso_119 CG_Lyso_123 1 1.608027e-02 2.047006e-04 ; 0.483212 3.157969e-01 6.246028e-01 6.603550e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 914 951 - CB_Lyso_119 CD_Lyso_123 1 7.845847e-03 5.208172e-05 ; 0.433518 2.954843e-01 4.207884e-01 5.331775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 914 952 - CB_Lyso_119 OE1_Lyso_123 1 2.705569e-03 7.600180e-06 ; 0.375631 2.407872e-01 1.452600e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 914 953 - CB_Lyso_119 NE2_Lyso_123 1 3.102078e-03 8.139689e-06 ; 0.371386 2.955545e-01 4.213635e-01 1.115972e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 914 954 - CB_Lyso_119 CZ_Lyso_125 1 0.000000e+00 7.165892e-06 ; 0.372625 -7.165892e-06 5.643675e-04 2.501375e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 914 972 - CB_Lyso_119 NH1_Lyso_125 1 2.265425e-03 1.170809e-05 ; 0.415805 1.095855e-01 1.132778e-02 1.506625e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 914 973 - CB_Lyso_119 NH2_Lyso_125 1 2.265425e-03 1.170809e-05 ; 0.415805 1.095855e-01 1.132778e-02 1.506625e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 914 974 - CG_Lyso_119 NH1_Lyso_119 1 0.000000e+00 5.749536e-06 ; 0.365850 -5.749536e-06 9.999747e-01 9.979398e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 919 - CG_Lyso_119 NH2_Lyso_119 1 0.000000e+00 5.749536e-06 ; 0.365850 -5.749536e-06 9.999747e-01 9.979398e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 920 - CG_Lyso_119 O_Lyso_119 1 0.000000e+00 2.806577e-06 ; 0.344626 -2.806577e-06 9.979133e-01 9.669940e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 915 922 - CG_Lyso_119 N_Lyso_120 1 0.000000e+00 1.079085e-05 ; 0.385556 -1.079085e-05 9.999193e-01 9.930357e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 923 - CG_Lyso_119 CA_Lyso_120 1 0.000000e+00 4.943474e-05 ; 0.437693 -4.943474e-05 9.359316e-01 8.182730e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 915 924 - CG_Lyso_119 CB_Lyso_120 1 0.000000e+00 7.869953e-05 ; 0.454986 -7.869953e-05 6.256435e-02 1.532984e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 925 - CG_Lyso_119 CG_Lyso_120 1 0.000000e+00 9.021398e-05 ; 0.460192 -9.021398e-05 1.969113e-01 6.651805e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 926 - CG_Lyso_119 SD_Lyso_120 1 0.000000e+00 9.195708e-06 ; 0.380451 -9.195708e-06 2.962831e-02 1.262910e-02 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 915 927 - CG_Lyso_119 CE_Lyso_120 1 0.000000e+00 3.561927e-06 ; 0.351539 -3.561927e-06 4.532465e-02 1.237995e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 915 928 - CG_Lyso_119 C_Lyso_120 1 0.000000e+00 9.459583e-06 ; 0.381349 -9.459583e-06 5.023750e-05 2.658730e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 915 929 - CG_Lyso_119 N_Lyso_122 1 0.000000e+00 7.395717e-06 ; 0.373607 -7.395717e-06 1.672500e-06 4.113300e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 939 - CG_Lyso_119 CA_Lyso_122 1 1.119523e-02 2.420619e-04 ; 0.527816 1.294433e-01 8.602595e-02 6.941892e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 915 940 - CG_Lyso_119 CB_Lyso_122 1 9.708631e-03 1.037783e-04 ; 0.469344 2.270647e-01 4.857877e-01 5.873277e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 941 - CG_Lyso_119 CG_Lyso_122 1 3.756292e-03 2.812059e-05 ; 0.442294 1.254395e-01 8.404514e-02 7.331172e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 942 - CG_Lyso_119 CD_Lyso_122 1 2.934918e-03 1.465073e-05 ; 0.413406 1.469849e-01 6.938686e-02 3.980947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 915 943 - CG_Lyso_119 OE1_Lyso_122 1 1.512416e-03 2.933396e-06 ; 0.353142 1.949448e-01 1.572684e-01 3.550820e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 915 944 - CG_Lyso_119 NE2_Lyso_122 1 9.519337e-04 2.865543e-06 ; 0.379985 7.905811e-02 3.395033e-02 7.297877e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 915 945 - CG_Lyso_119 C_Lyso_122 1 0.000000e+00 8.769650e-06 ; 0.378950 -8.769650e-06 1.058150e-04 6.702125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 915 946 - CG_Lyso_119 N_Lyso_123 1 0.000000e+00 3.825289e-06 ; 0.353635 -3.825289e-06 1.028372e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 948 - CG_Lyso_119 CA_Lyso_123 1 1.935070e-02 4.467924e-04 ; 0.533623 2.095210e-01 7.908638e-02 2.501625e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 915 949 - CG_Lyso_119 CB_Lyso_123 1 1.528862e-02 1.878489e-04 ; 0.480367 3.110772e-01 5.698308e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 950 - CG_Lyso_119 CG_Lyso_123 1 5.613041e-03 2.389182e-05 ; 0.402570 3.296759e-01 8.181114e-01 9.980175e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 951 - CG_Lyso_119 CD_Lyso_123 1 2.582615e-03 5.133109e-06 ; 0.354585 3.248470e-01 7.447879e-01 5.499150e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 915 952 - CG_Lyso_119 OE1_Lyso_123 1 1.490835e-03 1.792432e-06 ; 0.326089 3.099962e-01 5.579787e-01 2.499825e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 915 953 - CG_Lyso_119 NE2_Lyso_123 1 1.284619e-03 1.356993e-06 ; 0.319130 3.040260e-01 6.893209e-01 1.866015e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 915 954 - CG_Lyso_119 CD_Lyso_125 1 0.000000e+00 1.757185e-05 ; 0.401546 -1.757185e-05 5.395225e-04 2.570675e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 915 970 - CG_Lyso_119 NH1_Lyso_125 1 2.651785e-03 1.007600e-05 ; 0.395025 1.744730e-01 4.000562e-02 3.687400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 973 - CG_Lyso_119 NH2_Lyso_125 1 2.651785e-03 1.007600e-05 ; 0.395025 1.744730e-01 4.000562e-02 3.687400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 915 974 - CD_Lyso_119 C_Lyso_119 1 0.000000e+00 1.744458e-06 ; 0.331237 -1.744458e-06 9.993219e-01 9.953220e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 916 921 - CD_Lyso_119 O_Lyso_119 1 0.000000e+00 2.172935e-06 ; 0.337355 -2.172935e-06 6.139224e-01 2.776481e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 916 922 - CD_Lyso_119 N_Lyso_120 1 0.000000e+00 5.221352e-06 ; 0.362924 -5.221352e-06 4.418863e-01 3.475102e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 923 - CD_Lyso_119 CA_Lyso_120 1 0.000000e+00 1.876947e-05 ; 0.403758 -1.876947e-05 3.739315e-01 2.949552e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 916 924 - CD_Lyso_119 CB_Lyso_120 1 0.000000e+00 1.865552e-05 ; 0.403553 -1.865552e-05 2.336085e-02 2.672324e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 925 - CD_Lyso_119 CG_Lyso_120 1 0.000000e+00 1.075181e-05 ; 0.385440 -1.075181e-05 4.248233e-02 3.212041e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 926 - CD_Lyso_119 SD_Lyso_120 1 0.000000e+00 6.942183e-06 ; 0.371642 -6.942183e-06 7.949917e-03 5.443032e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 916 927 - CD_Lyso_119 CE_Lyso_120 1 1.133414e-03 4.482767e-06 ; 0.397673 7.164257e-02 3.302599e-02 8.200357e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 916 928 - CD_Lyso_119 C_Lyso_120 1 0.000000e+00 4.727145e-06 ; 0.359929 -4.727145e-06 5.765400e-04 4.266755e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 916 929 - CD_Lyso_119 N_Lyso_122 1 0.000000e+00 6.533530e-06 ; 0.369768 -6.533530e-06 7.885000e-06 3.334550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 939 - CD_Lyso_119 CA_Lyso_122 1 1.208097e-02 2.059013e-04 ; 0.507294 1.772086e-01 2.253135e-01 7.182185e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 916 940 - CD_Lyso_119 CB_Lyso_122 1 3.930114e-03 1.895715e-05 ; 0.411050 2.036936e-01 3.260207e-01 6.209377e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 941 - CD_Lyso_119 CG_Lyso_122 1 4.509726e-03 2.808055e-05 ; 0.428920 1.810651e-01 2.636140e-01 7.795967e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 942 - CD_Lyso_119 CD_Lyso_122 1 2.246297e-03 6.744492e-06 ; 0.379822 1.870360e-01 2.534093e-01 6.672667e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 916 943 - CD_Lyso_119 OE1_Lyso_122 1 5.611600e-04 3.755073e-07 ; 0.295748 2.096501e-01 2.370671e-01 4.021347e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 916 944 - CD_Lyso_119 NE2_Lyso_122 1 1.057161e-03 2.179950e-06 ; 0.356767 1.281669e-01 1.237625e-01 1.023804e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 916 945 - CD_Lyso_119 O_Lyso_122 1 0.000000e+00 3.733836e-06 ; 0.352923 -3.733836e-06 5.170000e-06 1.448910e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 916 947 - CD_Lyso_119 N_Lyso_123 1 3.867796e-03 2.859226e-05 ; 0.441365 1.308033e-01 1.711312e-02 2.041175e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 948 - CD_Lyso_119 CA_Lyso_123 1 1.935830e-02 3.972175e-04 ; 0.523231 2.358556e-01 1.319771e-01 2.498450e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 916 949 - CD_Lyso_119 CB_Lyso_123 1 1.030397e-02 9.937768e-05 ; 0.461368 2.670914e-01 2.422621e-01 7.499950e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 950 - CD_Lyso_119 CG_Lyso_123 1 4.523515e-03 1.600824e-05 ; 0.390371 3.195572e-01 6.719854e-01 1.044587e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 916 951 - CD_Lyso_119 CD_Lyso_123 1 2.148459e-03 3.583417e-06 ; 0.344372 3.220303e-01 7.050909e-01 1.088585e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 916 952 - CD_Lyso_119 OE1_Lyso_123 1 8.609068e-04 6.639109e-07 ; 0.302825 2.790888e-01 3.568855e-01 1.568980e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 916 953 - CD_Lyso_119 NE2_Lyso_123 1 1.262354e-03 1.498648e-06 ; 0.325402 2.658293e-01 6.833340e-01 3.887757e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 916 954 - CD_Lyso_119 NE_Lyso_125 1 0.000000e+00 1.024225e-05 ; 0.383884 -1.024225e-05 1.000000e-08 2.497850e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 971 - CD_Lyso_119 CZ_Lyso_125 1 0.000000e+00 6.983183e-06 ; 0.371824 -6.983183e-06 6.829475e-04 5.615625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 916 972 - CD_Lyso_119 NH1_Lyso_125 1 1.836146e-03 7.390564e-06 ; 0.398837 1.140452e-01 1.235397e-02 7.368750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 973 - CD_Lyso_119 NH2_Lyso_125 1 1.836146e-03 7.390564e-06 ; 0.398837 1.140452e-01 1.235397e-02 7.368750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 916 974 - NE_Lyso_119 C_Lyso_119 1 0.000000e+00 1.995049e-06 ; 0.334962 -1.995049e-06 2.715770e-01 9.234521e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 917 921 - NE_Lyso_119 O_Lyso_119 1 3.630794e-04 4.252408e-07 ; 0.324668 7.750119e-02 9.625614e-02 2.132697e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 917 922 - NE_Lyso_119 N_Lyso_120 1 0.000000e+00 4.245646e-07 ; 0.294439 -4.245646e-07 3.515371e-02 1.689594e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 917 923 - NE_Lyso_119 CA_Lyso_120 1 0.000000e+00 2.861238e-06 ; 0.345180 -2.861238e-06 4.022576e-02 1.720808e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 917 924 - NE_Lyso_119 CB_Lyso_120 1 1.876128e-03 1.225779e-05 ; 0.432373 7.178811e-02 9.673165e-03 2.395060e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 925 - NE_Lyso_119 CG_Lyso_120 1 1.450004e-03 5.057309e-06 ; 0.389426 1.039343e-01 4.546951e-02 6.025492e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 926 - NE_Lyso_119 CE_Lyso_120 1 8.056357e-04 1.419551e-06 ; 0.347538 1.143053e-01 3.064451e-02 3.319265e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 917 928 - NE_Lyso_119 CA_Lyso_122 1 0.000000e+00 8.064946e-06 ; 0.376314 -8.064946e-06 1.279710e-03 1.962582e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 917 940 - NE_Lyso_119 CB_Lyso_122 1 4.158618e-03 1.958874e-05 ; 0.409427 2.207149e-01 9.831845e-02 1.242357e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 941 - NE_Lyso_119 CG_Lyso_122 1 3.073987e-03 1.422747e-05 ; 0.408229 1.660414e-01 5.226660e-02 2.070145e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 942 - NE_Lyso_119 CD_Lyso_122 1 1.501258e-03 2.785024e-06 ; 0.350533 2.023121e-01 1.054550e-01 2.063180e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 917 943 - NE_Lyso_119 OE1_Lyso_122 1 3.941405e-04 1.720696e-07 ; 0.275428 2.257034e-01 1.869218e-01 2.320542e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 917 944 - NE_Lyso_119 NE2_Lyso_122 1 4.878110e-04 5.068421e-07 ; 0.318251 1.173736e-01 4.694161e-02 4.789995e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 917 945 - NE_Lyso_119 C_Lyso_122 1 0.000000e+00 3.357672e-06 ; 0.349813 -3.357672e-06 4.050000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 917 946 - NE_Lyso_119 N_Lyso_123 1 0.000000e+00 1.236931e-06 ; 0.321881 -1.236931e-06 8.757500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 917 948 - NE_Lyso_119 CB_Lyso_123 1 3.745269e-03 2.093010e-05 ; 0.421258 1.675462e-01 3.496425e-02 4.993150e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 950 - NE_Lyso_119 CG_Lyso_123 1 1.662292e-03 2.567226e-06 ; 0.339985 2.690857e-01 2.518414e-01 4.327100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 951 - NE_Lyso_119 CD_Lyso_123 1 1.428741e-03 1.797325e-06 ; 0.328558 2.839360e-01 3.361540e-01 2.499750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 917 952 - NE_Lyso_119 OE1_Lyso_123 1 3.204383e-04 1.032847e-07 ; 0.261848 2.485380e-01 1.688890e-01 1.801425e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 917 953 - NE_Lyso_119 NE2_Lyso_123 1 8.982090e-04 6.827599e-07 ; 0.302098 2.954111e-01 4.201898e-01 6.917000e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 917 954 - NE_Lyso_119 CD_Lyso_125 1 0.000000e+00 5.278291e-06 ; 0.363252 -5.278291e-06 7.537750e-05 5.893200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 917 970 - NE_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.937225e-06 ; 0.334142 -1.937225e-06 2.050175e-04 5.016150e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 917 972 - CZ_Lyso_119 C_Lyso_119 1 1.878408e-03 7.107606e-06 ; 0.394750 1.241070e-01 8.743112e-02 7.826712e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 918 921 - CZ_Lyso_119 O_Lyso_119 1 6.596161e-04 1.429747e-06 ; 0.359745 7.607875e-02 2.412146e-02 5.494357e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 918 922 - CZ_Lyso_119 N_Lyso_120 1 9.007574e-04 1.928849e-06 ; 0.359017 1.051617e-01 3.224512e-02 4.172260e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 918 923 - CZ_Lyso_119 CA_Lyso_120 1 1.614223e-03 6.613112e-06 ; 0.400013 9.850571e-02 4.064516e-02 5.985852e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 918 924 - CZ_Lyso_119 CB_Lyso_120 1 2.872468e-03 1.571435e-05 ; 0.419766 1.312665e-01 2.782797e-02 2.167370e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 925 - CZ_Lyso_119 CG_Lyso_120 1 9.239064e-04 1.529396e-06 ; 0.343939 1.395327e-01 7.006954e-02 4.647002e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 926 - CZ_Lyso_119 SD_Lyso_120 1 1.612032e-03 5.400507e-06 ; 0.386821 1.202964e-01 2.097480e-02 2.022050e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 918 927 - CZ_Lyso_119 CE_Lyso_120 1 1.008061e-03 1.695515e-06 ; 0.344854 1.498346e-01 9.562276e-02 5.190447e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 918 928 - CZ_Lyso_119 CA_Lyso_122 1 0.000000e+00 2.332008e-04 ; 0.498093 -2.332008e-04 1.167312e-02 3.065427e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 918 940 - CZ_Lyso_119 CB_Lyso_122 1 3.977795e-03 1.965747e-05 ; 0.412712 2.012322e-01 1.469857e-01 2.936737e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 941 - CZ_Lyso_119 CG_Lyso_122 1 4.285239e-03 2.465390e-05 ; 0.423303 1.862107e-01 1.621016e-01 4.337447e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 942 - CZ_Lyso_119 CD_Lyso_122 1 2.204859e-03 5.486640e-06 ; 0.368118 2.215110e-01 2.573765e-01 3.466597e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 918 943 - CZ_Lyso_119 OE1_Lyso_122 1 8.529055e-04 7.911237e-07 ; 0.312289 2.298780e-01 2.466057e-01 2.822787e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 918 944 - CZ_Lyso_119 NE2_Lyso_122 1 9.563335e-04 1.440912e-06 ; 0.338588 1.586796e-01 1.526762e-01 6.977795e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 918 945 - CZ_Lyso_119 C_Lyso_122 1 0.000000e+00 3.052936e-06 ; 0.347051 -3.052936e-06 4.232900e-04 2.500250e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 918 946 - CZ_Lyso_119 N_Lyso_123 1 0.000000e+00 1.674511e-06 ; 0.330109 -1.674511e-06 6.485775e-04 2.897675e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 918 948 - CZ_Lyso_119 CA_Lyso_123 1 6.807427e-03 8.043660e-05 ; 0.477249 1.440298e-01 2.213233e-02 1.228112e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 918 949 - CZ_Lyso_119 CB_Lyso_123 1 4.764954e-03 2.899878e-05 ; 0.427287 1.957391e-01 6.160932e-02 1.369700e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 950 - CZ_Lyso_119 CG_Lyso_123 1 1.368275e-03 2.067322e-06 ; 0.338745 2.264013e-01 2.368792e-01 2.901100e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 951 - CZ_Lyso_119 CD_Lyso_123 1 1.704834e-03 2.637401e-06 ; 0.340081 2.755040e-01 3.038686e-01 1.432347e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 918 952 - CZ_Lyso_119 OE1_Lyso_123 1 8.908853e-04 8.934082e-07 ; 0.316377 2.220924e-01 1.746787e-01 2.326295e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 918 953 - CZ_Lyso_119 NE2_Lyso_123 1 8.688436e-04 7.876931e-07 ; 0.311102 2.395886e-01 3.451141e-01 3.270630e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 918 954 - CZ_Lyso_119 CB_Lyso_125 1 0.000000e+00 8.942439e-06 ; 0.379567 -8.942439e-06 8.835250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 968 - CZ_Lyso_119 CG_Lyso_125 1 0.000000e+00 6.946746e-06 ; 0.371662 -6.946746e-06 7.094225e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 969 - CZ_Lyso_119 CD_Lyso_125 1 2.187328e-03 1.427479e-05 ; 0.432291 8.379114e-02 6.859785e-03 8.049025e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 970 - CZ_Lyso_119 NE_Lyso_125 1 0.000000e+00 1.721504e-06 ; 0.330871 -1.721504e-06 5.278300e-04 2.337200e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 918 971 - CZ_Lyso_119 NH1_Lyso_125 1 5.280234e-04 8.142435e-07 ; 0.339899 8.560359e-02 7.105860e-03 1.043435e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 918 973 - CZ_Lyso_119 NH2_Lyso_125 1 5.280234e-04 8.142435e-07 ; 0.339899 8.560359e-02 7.105860e-03 1.043435e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 918 974 - CZ_Lyso_119 CG_Lyso_128 1 0.000000e+00 8.215525e-06 ; 0.376894 -8.215525e-06 1.886875e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 918 1002 - CZ_Lyso_119 CD_Lyso_128 1 0.000000e+00 2.823345e-06 ; 0.344797 -2.823345e-06 7.591475e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 918 1003 - CZ_Lyso_119 OE1_Lyso_128 1 0.000000e+00 7.638541e-07 ; 0.309208 -7.638541e-07 5.291150e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 918 1004 - CZ_Lyso_119 OE2_Lyso_128 1 0.000000e+00 7.638541e-07 ; 0.309208 -7.638541e-07 5.291150e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 918 1005 -NH1_Lyso_119 C_Lyso_119 1 1.007817e-03 3.133608e-06 ; 0.382041 8.103248e-02 1.797242e-02 3.717795e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 921 -NH1_Lyso_119 O_Lyso_119 1 0.000000e+00 9.019986e-07 ; 0.313521 -9.019986e-07 9.464492e-03 2.445835e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 919 922 -NH1_Lyso_119 N_Lyso_120 1 6.457169e-04 1.364696e-06 ; 0.358233 7.638151e-02 1.175544e-02 2.661922e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 919 923 -NH1_Lyso_119 CA_Lyso_120 1 1.072752e-03 3.073163e-06 ; 0.376861 9.361670e-02 3.009051e-02 4.873427e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 919 924 -NH1_Lyso_119 CB_Lyso_120 1 2.162205e-03 9.689752e-06 ; 0.406040 1.206205e-01 2.099752e-02 2.011525e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 925 -NH1_Lyso_119 CG_Lyso_120 1 6.663127e-04 7.875087e-07 ; 0.325159 1.409421e-01 5.664201e-02 3.654932e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 926 -NH1_Lyso_119 SD_Lyso_120 1 8.800538e-04 1.554904e-06 ; 0.347695 1.245245e-01 2.291402e-02 2.034647e-03 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 919 927 -NH1_Lyso_119 CE_Lyso_120 1 5.938387e-04 6.333293e-07 ; 0.319639 1.392026e-01 8.630620e-02 5.760670e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 919 928 -NH1_Lyso_119 C_Lyso_120 1 0.000000e+00 2.428086e-06 ; 0.340491 -2.428086e-06 3.602250e-05 2.032392e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 929 -NH1_Lyso_119 CA_Lyso_122 1 3.434392e-03 2.803673e-05 ; 0.448724 1.051750e-01 2.858011e-02 3.697082e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 919 940 -NH1_Lyso_119 CB_Lyso_122 1 1.396557e-03 2.654850e-06 ; 0.351963 1.836611e-01 1.194444e-01 3.358485e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 941 -NH1_Lyso_119 CG_Lyso_122 1 1.347962e-03 2.630022e-06 ; 0.353493 1.727173e-01 1.403383e-01 4.881742e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 942 -NH1_Lyso_119 CD_Lyso_122 1 4.919918e-04 3.242145e-07 ; 0.294993 1.866480e-01 1.606360e-01 4.261835e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 943 -NH1_Lyso_119 OE1_Lyso_122 1 1.740200e-04 3.874475e-08 ; 0.246189 1.954005e-01 1.526031e-01 3.415090e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 919 944 -NH1_Lyso_119 NE2_Lyso_122 1 3.775049e-04 2.307360e-07 ; 0.291317 1.544080e-01 1.565622e-01 7.775132e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 919 945 -NH1_Lyso_119 O_Lyso_122 1 0.000000e+00 6.948492e-07 ; 0.306778 -6.948492e-07 6.965500e-05 2.564550e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 919 947 -NH1_Lyso_119 CA_Lyso_123 1 2.529920e-03 1.483306e-05 ; 0.424640 1.078755e-01 1.193949e-02 1.465462e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 919 949 -NH1_Lyso_119 CB_Lyso_123 1 1.653059e-03 5.065163e-06 ; 0.381110 1.348725e-01 2.562560e-02 1.860685e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 950 -NH1_Lyso_119 CG_Lyso_123 1 1.291105e-03 1.941845e-06 ; 0.338487 2.146091e-01 1.864169e-01 2.871485e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 951 -NH1_Lyso_119 CD_Lyso_123 1 9.487661e-04 9.796702e-07 ; 0.317922 2.297092e-01 1.948868e-01 2.238117e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 952 -NH1_Lyso_119 OE1_Lyso_123 1 2.172794e-04 6.098744e-08 ; 0.255880 1.935249e-01 1.017072e-01 2.360640e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 919 953 -NH1_Lyso_119 NE2_Lyso_123 1 5.838005e-04 3.950200e-07 ; 0.296296 2.156999e-01 2.469510e-01 3.724095e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 919 954 -NH1_Lyso_119 CD_Lyso_125 1 5.807837e-04 8.571950e-07 ; 0.337425 9.837602e-02 9.109197e-03 7.034200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 970 -NH1_Lyso_119 CZ_Lyso_125 1 5.034811e-04 7.690885e-07 ; 0.339364 8.240053e-02 6.676775e-03 1.228867e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 972 -NH1_Lyso_119 NH1_Lyso_125 1 2.986442e-04 2.198789e-07 ; 0.300496 1.014063e-01 9.662077e-03 1.126847e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 919 973 -NH1_Lyso_119 NH2_Lyso_125 1 2.986442e-04 2.198789e-07 ; 0.300496 1.014063e-01 9.662077e-03 1.126847e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 919 974 -NH1_Lyso_119 CB_Lyso_128 1 0.000000e+00 8.302354e-06 ; 0.377225 -8.302354e-06 3.275000e-07 1.249650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 1001 -NH1_Lyso_119 CG_Lyso_128 1 0.000000e+00 4.192139e-06 ; 0.356344 -4.192139e-06 5.316325e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 919 1002 -NH1_Lyso_119 CD_Lyso_128 1 0.000000e+00 1.589218e-06 ; 0.328674 -1.589218e-06 9.426425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 919 1003 -NH1_Lyso_119 OE1_Lyso_128 1 0.000000e+00 4.122385e-07 ; 0.293717 -4.122385e-07 8.980175e-04 6.368750e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 919 1004 -NH1_Lyso_119 OE2_Lyso_128 1 0.000000e+00 4.122385e-07 ; 0.293717 -4.122385e-07 8.980175e-04 6.368750e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 919 1005 -NH1_Lyso_119 ND2_Lyso_132 1 0.000000e+00 3.299122e-06 ; 0.349301 -3.299122e-06 5.200000e-07 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 919 1030 -NH2_Lyso_119 C_Lyso_119 1 1.007817e-03 3.133608e-06 ; 0.382041 8.103248e-02 1.797242e-02 3.717795e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 921 -NH2_Lyso_119 O_Lyso_119 1 0.000000e+00 9.019986e-07 ; 0.313521 -9.019986e-07 9.464492e-03 2.445835e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 920 922 -NH2_Lyso_119 N_Lyso_120 1 6.457169e-04 1.364696e-06 ; 0.358233 7.638151e-02 1.175544e-02 2.661922e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 920 923 -NH2_Lyso_119 CA_Lyso_120 1 1.072752e-03 3.073163e-06 ; 0.376861 9.361670e-02 3.009051e-02 4.873427e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 920 924 -NH2_Lyso_119 CB_Lyso_120 1 2.162205e-03 9.689752e-06 ; 0.406040 1.206205e-01 2.099752e-02 2.011525e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 925 -NH2_Lyso_119 CG_Lyso_120 1 6.663127e-04 7.875087e-07 ; 0.325159 1.409421e-01 5.664201e-02 3.654932e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 926 -NH2_Lyso_119 SD_Lyso_120 1 8.800538e-04 1.554904e-06 ; 0.347695 1.245245e-01 2.291402e-02 2.034647e-03 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 920 927 -NH2_Lyso_119 CE_Lyso_120 1 5.938387e-04 6.333293e-07 ; 0.319639 1.392026e-01 8.630620e-02 5.760670e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 920 928 -NH2_Lyso_119 C_Lyso_120 1 0.000000e+00 2.428086e-06 ; 0.340491 -2.428086e-06 3.602250e-05 2.032392e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 929 -NH2_Lyso_119 CA_Lyso_122 1 3.434392e-03 2.803673e-05 ; 0.448724 1.051750e-01 2.858011e-02 3.697082e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 920 940 -NH2_Lyso_119 CB_Lyso_122 1 1.396557e-03 2.654850e-06 ; 0.351963 1.836611e-01 1.194444e-01 3.358485e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 941 -NH2_Lyso_119 CG_Lyso_122 1 1.347962e-03 2.630022e-06 ; 0.353493 1.727173e-01 1.403383e-01 4.881742e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 942 -NH2_Lyso_119 CD_Lyso_122 1 4.919918e-04 3.242145e-07 ; 0.294993 1.866480e-01 1.606360e-01 4.261835e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 943 -NH2_Lyso_119 OE1_Lyso_122 1 1.740200e-04 3.874475e-08 ; 0.246189 1.954005e-01 1.526031e-01 3.415090e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 920 944 -NH2_Lyso_119 NE2_Lyso_122 1 3.775049e-04 2.307360e-07 ; 0.291317 1.544080e-01 1.565622e-01 7.775132e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 920 945 -NH2_Lyso_119 O_Lyso_122 1 0.000000e+00 6.948492e-07 ; 0.306778 -6.948492e-07 6.965500e-05 2.564550e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 920 947 -NH2_Lyso_119 CA_Lyso_123 1 2.529920e-03 1.483306e-05 ; 0.424640 1.078755e-01 1.193949e-02 1.465462e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 920 949 -NH2_Lyso_119 CB_Lyso_123 1 1.653059e-03 5.065163e-06 ; 0.381110 1.348725e-01 2.562560e-02 1.860685e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 950 -NH2_Lyso_119 CG_Lyso_123 1 1.291105e-03 1.941845e-06 ; 0.338487 2.146091e-01 1.864169e-01 2.871485e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 951 -NH2_Lyso_119 CD_Lyso_123 1 9.487661e-04 9.796702e-07 ; 0.317922 2.297092e-01 1.948868e-01 2.238117e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 952 -NH2_Lyso_119 OE1_Lyso_123 1 2.172794e-04 6.098744e-08 ; 0.255880 1.935249e-01 1.017072e-01 2.360640e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 920 953 -NH2_Lyso_119 NE2_Lyso_123 1 5.838005e-04 3.950200e-07 ; 0.296296 2.156999e-01 2.469510e-01 3.724095e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 920 954 -NH2_Lyso_119 CD_Lyso_125 1 5.807837e-04 8.571950e-07 ; 0.337425 9.837602e-02 9.109197e-03 7.034200e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 970 -NH2_Lyso_119 CZ_Lyso_125 1 5.034811e-04 7.690885e-07 ; 0.339364 8.240053e-02 6.676775e-03 1.228867e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 972 -NH2_Lyso_119 NH1_Lyso_125 1 2.986442e-04 2.198789e-07 ; 0.300496 1.014063e-01 9.662077e-03 1.126847e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 920 973 -NH2_Lyso_119 NH2_Lyso_125 1 2.986442e-04 2.198789e-07 ; 0.300496 1.014063e-01 9.662077e-03 1.126847e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 920 974 -NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 8.302354e-06 ; 0.377225 -8.302354e-06 3.275000e-07 1.249650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 1001 -NH2_Lyso_119 CG_Lyso_128 1 0.000000e+00 4.192139e-06 ; 0.356344 -4.192139e-06 5.316325e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 920 1002 -NH2_Lyso_119 CD_Lyso_128 1 0.000000e+00 1.589218e-06 ; 0.328674 -1.589218e-06 9.426425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 920 1003 -NH2_Lyso_119 OE1_Lyso_128 1 0.000000e+00 4.122385e-07 ; 0.293717 -4.122385e-07 8.980175e-04 6.368750e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 920 1004 -NH2_Lyso_119 OE2_Lyso_128 1 0.000000e+00 4.122385e-07 ; 0.293717 -4.122385e-07 8.980175e-04 6.368750e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 920 1005 -NH2_Lyso_119 ND2_Lyso_132 1 0.000000e+00 3.299122e-06 ; 0.349301 -3.299122e-06 5.200000e-07 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 920 1030 - C_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.578391e-05 ; 0.414584 -2.578391e-05 1.000000e+00 9.994867e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 926 - C_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.344278e-05 ; 0.392682 -1.344278e-05 1.029737e-01 1.741336e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 921 927 - C_Lyso_119 CE_Lyso_120 1 0.000000e+00 1.617710e-06 ; 0.329161 -1.617710e-06 2.725388e-02 7.523455e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 921 928 - C_Lyso_119 O_Lyso_120 1 0.000000e+00 4.476504e-06 ; 0.358298 -4.476504e-06 9.999779e-01 9.162715e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 921 930 - C_Lyso_119 N_Lyso_121 1 0.000000e+00 8.015584e-07 ; 0.310452 -8.015584e-07 1.000000e+00 9.283644e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 931 - C_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.612599e-06 ; 0.351953 -3.612599e-06 1.000000e+00 7.119190e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 921 932 - C_Lyso_119 CB_Lyso_121 1 3.054171e-03 2.973208e-05 ; 0.462085 7.843349e-02 5.991546e-01 1.303666e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 933 - C_Lyso_119 CG_Lyso_121 1 0.000000e+00 1.167244e-05 ; 0.388088 -1.167244e-05 1.747192e-03 2.244118e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 921 934 - C_Lyso_119 C_Lyso_121 1 3.433236e-03 1.507130e-05 ; 0.404645 1.955224e-01 9.937455e-01 2.218625e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 921 937 - C_Lyso_119 N_Lyso_122 1 1.920133e-03 2.982069e-06 ; 0.340302 3.090899e-01 9.999758e-01 2.453120e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 939 - C_Lyso_119 CA_Lyso_122 1 4.601075e-03 1.897486e-05 ; 0.400455 2.789203e-01 9.999976e-01 4.410732e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 921 940 - C_Lyso_119 CB_Lyso_122 1 3.222341e-03 9.373902e-06 ; 0.377826 2.769253e-01 9.995720e-01 4.583255e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 941 - C_Lyso_119 CG_Lyso_122 1 2.391686e-03 8.316539e-06 ; 0.389230 1.719514e-01 1.574994e-01 5.560902e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 942 - C_Lyso_119 CD_Lyso_122 1 2.649731e-03 1.488650e-05 ; 0.421630 1.179101e-01 1.331821e-02 5.250050e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 921 943 - C_Lyso_119 OE1_Lyso_122 1 9.590411e-04 2.956214e-06 ; 0.381490 7.778190e-02 6.103267e-03 5.426250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 921 944 - C_Lyso_119 NE2_Lyso_122 1 0.000000e+00 2.903050e-05 ; 0.418702 -2.903050e-05 5.349032e-03 2.535615e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 921 945 - C_Lyso_119 C_Lyso_122 1 7.685392e-03 4.483232e-05 ; 0.424282 3.293675e-01 8.132211e-01 2.498975e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 921 946 - C_Lyso_119 N_Lyso_123 1 3.103411e-03 7.082297e-06 ; 0.362846 3.399729e-01 9.994737e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 948 - C_Lyso_119 CA_Lyso_123 1 1.018403e-02 7.626708e-05 ; 0.442320 3.399715e-01 9.994462e-01 1.350000e-07 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 921 949 - C_Lyso_119 CB_Lyso_123 1 5.504719e-03 2.228561e-05 ; 0.399222 3.399270e-01 9.985818e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 950 - C_Lyso_119 CG_Lyso_123 1 4.848359e-03 1.740362e-05 ; 0.391298 3.376680e-01 9.556670e-01 5.621875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 951 - C_Lyso_119 CD_Lyso_123 1 3.916778e-03 1.207724e-05 ; 0.381510 3.175633e-01 6.464307e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 921 952 - C_Lyso_119 OE1_Lyso_123 1 1.562987e-03 2.215470e-06 ; 0.335160 2.756671e-01 2.862247e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 921 953 - C_Lyso_119 NE2_Lyso_123 1 1.499855e-03 2.115932e-06 ; 0.334895 2.657888e-01 2.362028e-01 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 921 954 - C_Lyso_119 CG_Lyso_125 1 0.000000e+00 8.838109e-06 ; 0.379196 -8.838109e-06 9.851750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 969 - C_Lyso_119 CD_Lyso_125 1 5.299030e-03 4.900525e-05 ; 0.458150 1.432485e-01 2.179865e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 921 970 - C_Lyso_119 NE_Lyso_125 1 0.000000e+00 2.332418e-06 ; 0.339352 -2.332418e-06 3.625750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 971 - C_Lyso_119 NH1_Lyso_125 1 1.488780e-03 3.867454e-06 ; 0.370765 1.432768e-01 2.181064e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 973 - C_Lyso_119 NH2_Lyso_125 1 1.488780e-03 3.867454e-06 ; 0.370765 1.432768e-01 2.181064e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 921 974 - O_Lyso_119 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 922 - O_Lyso_119 CB_Lyso_120 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999995e-01 9.998572e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 925 - O_Lyso_119 CG_Lyso_120 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.543196e-01 6.535657e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 926 - O_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 1.203427e-02 8.948942e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 922 927 - O_Lyso_119 CE_Lyso_120 1 0.000000e+00 4.086407e-06 ; 0.355586 -4.086407e-06 1.280393e-02 4.646059e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 922 928 - O_Lyso_119 C_Lyso_120 1 0.000000e+00 3.989022e-07 ; 0.292913 -3.989022e-07 9.999960e-01 9.794219e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 929 - O_Lyso_119 O_Lyso_120 1 0.000000e+00 2.883601e-06 ; 0.345404 -2.883601e-06 1.000000e+00 8.712038e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 930 - O_Lyso_119 N_Lyso_121 1 0.000000e+00 1.332115e-06 ; 0.323876 -1.332115e-06 9.998007e-01 5.785360e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 931 - O_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.534259e-06 ; 0.351311 -3.534259e-06 9.991782e-01 4.180822e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 922 932 - O_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.858594e-06 ; 0.332991 -1.858594e-06 4.557020e-03 1.396908e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 933 - O_Lyso_119 C_Lyso_121 1 1.635534e-03 3.181227e-06 ; 0.353310 2.102154e-01 9.703204e-01 1.627953e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 937 - O_Lyso_119 O_Lyso_121 1 2.964851e-03 1.804476e-05 ; 0.427292 1.217852e-01 6.123210e-01 5.734564e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 938 - O_Lyso_119 N_Lyso_122 1 5.374949e-04 2.578371e-07 ; 0.279788 2.801195e-01 9.996738e-01 4.307677e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 939 - O_Lyso_119 CA_Lyso_122 1 1.084707e-03 1.168712e-06 ; 0.320184 2.516851e-01 9.999965e-01 7.490525e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 922 940 - O_Lyso_119 CB_Lyso_122 1 8.524333e-04 7.279946e-07 ; 0.308019 2.495357e-01 9.997977e-01 7.808685e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 941 - O_Lyso_119 CG_Lyso_122 1 1.021900e-03 1.248726e-06 ; 0.326971 2.090691e-01 4.846757e-01 8.314917e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 942 - O_Lyso_119 CD_Lyso_122 1 9.725852e-04 3.015270e-06 ; 0.381856 7.842764e-02 1.385123e-02 3.014152e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 943 - O_Lyso_119 OE1_Lyso_122 1 2.696838e-03 9.868508e-06 ; 0.392554 1.842461e-01 2.429442e-01 6.753740e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 944 - O_Lyso_119 NE2_Lyso_122 1 0.000000e+00 4.333365e-07 ; 0.294941 -4.333365e-07 2.866180e-03 6.272762e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 922 945 - O_Lyso_119 C_Lyso_122 1 1.615724e-03 1.919708e-06 ; 0.325445 3.399688e-01 9.993942e-01 2.809275e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 946 - O_Lyso_119 O_Lyso_122 1 6.770211e-03 4.166648e-05 ; 0.428086 2.750158e-01 7.464907e-01 3.552302e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 947 - O_Lyso_119 N_Lyso_123 1 3.614104e-04 9.604228e-08 ; 0.253558 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 948 - O_Lyso_119 CA_Lyso_123 1 1.977933e-03 2.876633e-06 ; 0.336598 3.400000e-01 9.999998e-01 2.500675e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 922 949 - O_Lyso_119 CB_Lyso_123 1 1.034771e-03 7.873173e-07 ; 0.302147 3.399998e-01 9.999965e-01 4.906300e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 950 - O_Lyso_119 CG_Lyso_123 1 9.436542e-04 6.566327e-07 ; 0.297681 3.390340e-01 9.813916e-01 5.001175e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 951 - O_Lyso_119 CD_Lyso_123 1 1.418023e-03 1.528887e-06 ; 0.320220 3.287994e-01 8.042865e-01 2.310950e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 952 - O_Lyso_119 OE1_Lyso_123 1 1.509925e-03 1.719026e-06 ; 0.323138 3.315646e-01 8.487177e-01 8.045075e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 953 - O_Lyso_119 NE2_Lyso_123 1 4.940775e-04 2.195832e-07 ; 0.276249 2.779271e-01 2.990840e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 922 954 - O_Lyso_119 C_Lyso_123 1 1.332059e-03 5.204312e-06 ; 0.396862 8.523613e-02 7.055267e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 955 - O_Lyso_119 O_Lyso_123 1 0.000000e+00 4.108778e-06 ; 0.355748 -4.108778e-06 1.168100e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 922 956 - O_Lyso_119 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 965 - O_Lyso_119 CG_Lyso_125 1 0.000000e+00 2.948377e-06 ; 0.346044 -2.948377e-06 6.310000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 969 - O_Lyso_119 CD_Lyso_125 1 2.327210e-03 1.093677e-05 ; 0.409269 1.238004e-01 1.493446e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 922 970 - O_Lyso_119 NE_Lyso_125 1 0.000000e+00 8.937138e-07 ; 0.313280 -8.937138e-07 4.500000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 971 - O_Lyso_119 CZ_Lyso_125 1 0.000000e+00 9.537712e-07 ; 0.314983 -9.537712e-07 4.878875e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 922 972 - O_Lyso_119 NH1_Lyso_125 1 3.438123e-04 3.967188e-07 ; 0.323862 7.449037e-02 5.724865e-03 1.247200e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 973 - O_Lyso_119 NH2_Lyso_125 1 3.438123e-04 3.967188e-07 ; 0.323862 7.449037e-02 5.724865e-03 1.247200e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 922 974 - O_Lyso_119 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 976 - O_Lyso_119 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 990 - O_Lyso_119 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 995 - O_Lyso_119 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 996 - O_Lyso_119 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 998 - O_Lyso_119 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1004 - O_Lyso_119 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1005 - O_Lyso_119 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1007 - O_Lyso_119 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1012 - O_Lyso_119 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1017 - O_Lyso_119 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1024 - O_Lyso_119 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1029 - O_Lyso_119 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1032 - O_Lyso_119 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1040 - O_Lyso_119 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1045 - O_Lyso_119 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1054 - O_Lyso_119 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1060 - O_Lyso_119 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1071 - O_Lyso_119 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1085 - O_Lyso_119 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1097 - O_Lyso_119 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1102 - O_Lyso_119 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1105 - O_Lyso_119 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1111 - O_Lyso_119 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1114 - O_Lyso_119 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1121 - O_Lyso_119 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1128 - O_Lyso_119 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1133 - O_Lyso_119 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1136 - O_Lyso_119 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1147 - O_Lyso_119 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1152 - O_Lyso_119 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1161 - O_Lyso_119 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1172 - O_Lyso_119 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1179 - O_Lyso_119 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1187 - O_Lyso_119 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1194 - O_Lyso_119 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1201 - O_Lyso_119 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1206 - O_Lyso_119 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1217 - O_Lyso_119 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1224 - O_Lyso_119 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1228 - O_Lyso_119 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1235 - O_Lyso_119 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1249 - O_Lyso_119 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1254 - O_Lyso_119 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1255 - O_Lyso_119 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1257 - O_Lyso_119 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1262 - O_Lyso_119 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 922 1274 - O_Lyso_119 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1283 - O_Lyso_119 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 922 1284 - N_Lyso_120 SD_Lyso_120 1 0.000000e+00 1.431331e-05 ; 0.394740 -1.431331e-05 8.555699e-01 5.267617e-01 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 923 927 - N_Lyso_120 CE_Lyso_120 1 0.000000e+00 1.026728e-06 ; 0.316924 -1.026728e-06 9.931977e-02 2.127595e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 923 928 - N_Lyso_120 CA_Lyso_121 1 0.000000e+00 3.950318e-06 ; 0.354584 -3.950318e-06 1.000000e+00 9.999118e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 923 932 - N_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.715758e-06 ; 0.365670 -5.715758e-06 4.928374e-01 1.641176e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 923 933 - N_Lyso_120 CG_Lyso_121 1 0.000000e+00 5.249231e-05 ; 0.439887 -5.249231e-05 5.606121e-02 1.753376e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 923 934 - N_Lyso_120 C_Lyso_121 1 2.353765e-03 1.179031e-05 ; 0.413644 1.174738e-01 3.798779e-01 3.868790e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 923 937 - N_Lyso_120 N_Lyso_122 1 3.824715e-03 1.253448e-05 ; 0.385405 2.917642e-01 6.779157e-01 2.329275e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 923 939 - N_Lyso_120 CA_Lyso_122 1 1.330435e-02 1.399182e-04 ; 0.468073 3.162664e-01 6.303313e-01 1.244772e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 923 940 - N_Lyso_120 CB_Lyso_122 1 5.938439e-03 4.681766e-05 ; 0.446125 1.883107e-01 5.235767e-02 9.947975e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 923 941 - N_Lyso_120 N_Lyso_123 1 2.524209e-03 9.986585e-06 ; 0.397694 1.595047e-01 2.990289e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 923 948 - N_Lyso_120 CA_Lyso_123 1 1.243001e-02 1.389771e-04 ; 0.472874 2.779325e-01 2.991152e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 923 949 - N_Lyso_120 CB_Lyso_123 1 7.785733e-03 4.760848e-05 ; 0.427626 3.183132e-01 6.559255e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 923 950 - N_Lyso_120 CG_Lyso_123 1 7.350916e-03 4.845077e-05 ; 0.433005 2.788189e-01 3.043159e-01 5.403400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 923 951 - N_Lyso_120 CD_Lyso_123 1 2.723297e-03 8.606032e-06 ; 0.383076 2.154403e-01 8.873410e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 923 952 - N_Lyso_120 OE1_Lyso_123 1 1.003350e-03 1.145098e-06 ; 0.323270 2.197871e-01 9.656039e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 923 953 - N_Lyso_120 NE2_Lyso_123 1 1.294983e-03 2.351308e-06 ; 0.349280 1.783031e-01 4.309888e-02 2.245500e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 923 954 - N_Lyso_120 CD_Lyso_125 1 4.982195e-03 3.365491e-05 ; 0.434782 1.843881e-01 4.851256e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 923 970 - N_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.035506e-06 ; 0.317149 -1.035506e-06 4.009900e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 923 971 - N_Lyso_120 CZ_Lyso_125 1 2.091635e-03 8.411360e-06 ; 0.398777 1.300306e-01 1.685791e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 923 972 - N_Lyso_120 NH1_Lyso_125 1 1.303171e-03 2.617627e-06 ; 0.355209 1.621942e-01 3.150836e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 923 973 - N_Lyso_120 NH2_Lyso_125 1 1.303171e-03 2.617627e-06 ; 0.355209 1.621942e-01 3.150836e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 923 974 - N_Lyso_120 CB_Lyso_129 1 0.000000e+00 2.971533e-06 ; 0.346270 -2.971533e-06 7.751500e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 923 1010 - N_Lyso_120 ND2_Lyso_132 1 0.000000e+00 2.341541e-06 ; 0.339463 -2.341541e-06 3.467000e-05 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 923 1030 - CA_Lyso_120 CE_Lyso_120 1 0.000000e+00 1.224417e-05 ; 0.389638 -1.224417e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 924 928 - CA_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.191939e-05 ; 0.439485 -5.191939e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 933 - CA_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.102482e-04 ; 0.467948 -1.102482e-04 9.997628e-01 9.965762e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 934 - CA_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.154438e-04 ; 0.469747 -1.154438e-04 1.590180e-02 2.029264e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 924 935 - CA_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.284500e-04 ; 0.473945 -1.284500e-04 3.614269e-01 5.145374e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 924 936 - CA_Lyso_120 C_Lyso_121 1 0.000000e+00 9.793168e-06 ; 0.382452 -9.793168e-06 1.000000e+00 9.999829e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 937 - CA_Lyso_120 O_Lyso_121 1 0.000000e+00 4.154449e-05 ; 0.431396 -4.154449e-05 1.572285e-01 7.420391e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 924 938 - CA_Lyso_120 N_Lyso_122 1 0.000000e+00 3.761739e-06 ; 0.353142 -3.761739e-06 9.999954e-01 4.713995e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 939 - CA_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.277928e-05 ; 0.410325 -2.277928e-05 9.999904e-01 4.550037e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 940 - CA_Lyso_120 CB_Lyso_122 1 7.949036e-03 1.616125e-04 ; 0.522428 9.774488e-02 7.867865e-01 1.175978e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 941 - CA_Lyso_120 CG_Lyso_122 1 0.000000e+00 2.658034e-04 ; 0.503555 -2.658034e-04 1.931332e-02 1.464148e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 942 - CA_Lyso_120 C_Lyso_122 1 1.000543e-02 1.307789e-04 ; 0.485345 1.913702e-01 8.396594e-01 2.032254e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 946 - CA_Lyso_120 N_Lyso_123 1 5.567415e-03 2.284231e-05 ; 0.400112 3.392401e-01 1.000000e+00 1.364927e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 948 - CA_Lyso_120 CA_Lyso_123 1 7.974450e-03 6.012796e-05 ; 0.442822 2.644022e-01 1.000000e+00 5.849485e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 949 - CA_Lyso_120 CB_Lyso_123 1 3.899896e-03 1.382685e-05 ; 0.390492 2.749938e-01 9.999937e-01 4.760677e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 950 - CA_Lyso_120 CG_Lyso_123 1 8.345175e-03 6.757199e-05 ; 0.448114 2.576583e-01 9.879865e-01 6.589020e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 951 - CA_Lyso_120 CD_Lyso_123 1 6.724685e-03 3.777672e-05 ; 0.421624 2.992676e-01 6.721431e-01 1.995907e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 952 - CA_Lyso_120 OE1_Lyso_123 1 1.657880e-03 2.230410e-06 ; 0.332255 3.080784e-01 5.375530e-01 1.258382e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 924 953 - CA_Lyso_120 NE2_Lyso_123 1 2.529185e-03 9.018013e-06 ; 0.390860 1.773333e-01 1.306521e-01 4.154630e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 924 954 - CA_Lyso_120 C_Lyso_123 1 1.550761e-02 1.787428e-04 ; 0.475278 3.363575e-01 9.316204e-01 2.501300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 955 - CA_Lyso_120 O_Lyso_123 1 0.000000e+00 6.036791e-06 ; 0.367339 -6.036791e-06 6.710750e-05 6.655725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 924 956 - CA_Lyso_120 N_Lyso_124 1 1.299231e-02 1.333465e-04 ; 0.466175 3.164690e-01 6.328202e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 957 - CA_Lyso_120 CA_Lyso_124 1 3.632295e-02 9.756217e-04 ; 0.547247 3.380809e-01 9.633710e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 958 - CA_Lyso_120 C_Lyso_124 1 1.000700e-02 1.563694e-04 ; 0.500005 1.601018e-01 3.025209e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 964 - CA_Lyso_120 N_Lyso_125 1 8.202880e-03 4.948281e-05 ; 0.426659 3.399526e-01 9.990791e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 966 - CA_Lyso_120 CA_Lyso_125 1 1.061976e-02 8.292610e-05 ; 0.445413 3.399997e-01 9.999944e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 967 - CA_Lyso_120 CB_Lyso_125 1 4.023247e-03 1.190186e-05 ; 0.378884 3.399997e-01 9.999949e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 968 - CA_Lyso_120 CG_Lyso_125 1 7.994422e-03 4.705434e-05 ; 0.424915 3.395584e-01 9.914501e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 969 - CA_Lyso_120 CD_Lyso_125 1 5.453419e-03 2.227673e-05 ; 0.399819 3.337539e-01 8.856276e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 970 - CA_Lyso_120 NE_Lyso_125 1 5.756884e-03 2.810621e-05 ; 0.411879 2.947899e-01 4.151452e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 971 - CA_Lyso_120 CZ_Lyso_125 1 5.553655e-03 2.635725e-05 ; 0.409940 2.925484e-01 3.974384e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 972 - CA_Lyso_120 NH1_Lyso_125 1 3.170020e-03 9.305512e-06 ; 0.378396 2.699751e-01 2.562347e-01 4.860000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 973 - CA_Lyso_120 NH2_Lyso_125 1 3.170020e-03 9.305512e-06 ; 0.378396 2.699751e-01 2.562347e-01 4.860000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 974 - CA_Lyso_120 C_Lyso_125 1 1.355576e-02 1.360866e-04 ; 0.464460 3.375769e-01 9.539740e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 975 - CA_Lyso_120 O_Lyso_125 1 6.705938e-03 3.355966e-05 ; 0.413580 3.349975e-01 9.073054e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 924 976 - CA_Lyso_120 N_Lyso_126 1 0.000000e+00 1.577858e-05 ; 0.397960 -1.577858e-05 1.045000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 977 - CA_Lyso_120 CA_Lyso_126 1 1.501514e-02 5.203382e-04 ; 0.570987 1.083211e-01 1.105265e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 978 - CA_Lyso_120 CA_Lyso_128 1 3.139903e-02 9.872486e-04 ; 0.561804 2.496582e-01 1.726083e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 1000 - CA_Lyso_120 CB_Lyso_128 1 2.289543e-02 4.310649e-04 ; 0.515781 3.040150e-01 4.967131e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 1001 - CA_Lyso_120 CG_Lyso_128 1 1.603026e-02 3.183143e-04 ; 0.520378 2.018204e-01 6.808793e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 1002 - CA_Lyso_120 CD_Lyso_128 1 4.283463e-03 5.684583e-05 ; 0.486576 8.069216e-02 6.458617e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 1003 - CA_Lyso_120 C_Lyso_128 1 1.021308e-02 1.399212e-04 ; 0.489164 1.863673e-01 5.041603e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 924 1006 - CA_Lyso_120 O_Lyso_128 1 0.000000e+00 6.093144e-06 ; 0.367624 -6.093144e-06 6.135000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 924 1007 - CA_Lyso_120 N_Lyso_129 1 1.119906e-02 1.038226e-04 ; 0.458337 3.020032e-01 4.776572e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 924 1008 - CA_Lyso_120 CA_Lyso_129 1 1.573240e-02 1.819936e-04 ; 0.475565 3.399963e-01 9.999277e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 924 1009 - CA_Lyso_120 CB_Lyso_129 1 8.302887e-03 5.069025e-05 ; 0.427513 3.399960e-01 9.999224e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 924 1010 - CA_Lyso_120 CB_Lyso_132 1 0.000000e+00 4.669396e-05 ; 0.435617 -4.669396e-05 6.105000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 924 1027 - CB_Lyso_120 CA_Lyso_121 1 0.000000e+00 2.819800e-05 ; 0.417688 -2.819800e-05 9.999994e-01 9.999968e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 932 - CB_Lyso_120 CB_Lyso_121 1 0.000000e+00 1.844360e-05 ; 0.403169 -1.844360e-05 9.402362e-01 5.020544e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 933 - CB_Lyso_120 CG_Lyso_121 1 0.000000e+00 4.394694e-05 ; 0.433422 -4.394694e-05 9.799100e-01 2.577125e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 934 - CB_Lyso_120 CD1_Lyso_121 1 0.000000e+00 2.237054e-05 ; 0.409707 -2.237054e-05 1.268419e-02 2.281224e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 925 935 - CB_Lyso_120 CD2_Lyso_121 1 0.000000e+00 3.530843e-05 ; 0.425588 -3.530843e-05 8.808376e-02 4.566757e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 925 936 - CB_Lyso_120 C_Lyso_121 1 0.000000e+00 8.796252e-05 ; 0.459224 -8.796252e-05 4.005794e-02 6.562896e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 937 - CB_Lyso_120 CA_Lyso_123 1 1.242114e-02 2.853609e-04 ; 0.533178 1.351663e-01 1.395179e-01 1.007274e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 949 - CB_Lyso_120 CB_Lyso_123 1 1.157510e-02 1.486064e-04 ; 0.483896 2.253990e-01 4.059431e-01 5.069505e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 950 - CB_Lyso_120 CG_Lyso_123 1 0.000000e+00 8.801269e-05 ; 0.459246 -8.801269e-05 2.123349e-02 9.896575e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 951 - CB_Lyso_120 CD_Lyso_123 1 2.405606e-03 1.721582e-05 ; 0.438986 8.403517e-02 1.621868e-02 3.164730e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 952 - CB_Lyso_120 OE1_Lyso_123 1 1.682706e-03 4.266039e-06 ; 0.369263 1.659326e-01 5.407878e-02 2.146460e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 925 953 - CB_Lyso_120 NE2_Lyso_123 1 0.000000e+00 1.157945e-05 ; 0.387829 -1.157945e-05 1.329866e-02 6.447675e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 925 954 - CB_Lyso_120 CA_Lyso_124 1 0.000000e+00 5.576270e-05 ; 0.442108 -5.576270e-05 9.272500e-06 1.481300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 958 - CB_Lyso_120 N_Lyso_125 1 8.280520e-03 6.192051e-05 ; 0.442211 2.768348e-01 2.927984e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 966 - CB_Lyso_120 CA_Lyso_125 1 1.001418e-02 7.373874e-05 ; 0.441076 3.399972e-01 9.999450e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 967 - CB_Lyso_120 CB_Lyso_125 1 3.543625e-03 9.233566e-06 ; 0.370954 3.399900e-01 9.998048e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 968 - CB_Lyso_120 CG_Lyso_125 1 9.565808e-03 6.836065e-05 ; 0.438882 3.346394e-01 9.010103e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 969 - CB_Lyso_120 CD_Lyso_125 1 7.925058e-03 4.812219e-05 ; 0.427127 3.262868e-01 7.659343e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 970 - CB_Lyso_120 NE_Lyso_125 1 5.445708e-03 2.623527e-05 ; 0.410965 2.825942e-01 3.274964e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 971 - CB_Lyso_120 CZ_Lyso_125 1 5.684505e-03 2.800774e-05 ; 0.412507 2.884345e-01 3.668838e-01 4.104200e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 972 - CB_Lyso_120 NH1_Lyso_125 1 4.411020e-03 1.891548e-05 ; 0.403069 2.571584e-01 1.997104e-01 3.646700e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 973 - CB_Lyso_120 NH2_Lyso_125 1 4.411020e-03 1.891548e-05 ; 0.403069 2.571584e-01 1.997104e-01 3.646700e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 974 - CB_Lyso_120 C_Lyso_125 1 8.386099e-03 5.205560e-05 ; 0.428698 3.377478e-01 9.571501e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 975 - CB_Lyso_120 O_Lyso_125 1 2.484689e-03 4.544706e-06 ; 0.349708 3.396084e-01 9.924144e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 925 976 - CB_Lyso_120 N_Lyso_126 1 0.000000e+00 5.819956e-06 ; 0.366221 -5.819956e-06 2.845500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 977 - CB_Lyso_120 CA_Lyso_126 1 1.688527e-02 3.990123e-04 ; 0.535689 1.786364e-01 4.337910e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 978 - CB_Lyso_120 N_Lyso_128 1 0.000000e+00 4.716830e-06 ; 0.359863 -4.716830e-06 2.069125e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 999 - CB_Lyso_120 CA_Lyso_128 1 1.515621e-02 1.695655e-04 ; 0.472924 3.386754e-01 9.745706e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 1000 - CB_Lyso_120 CB_Lyso_128 1 7.220502e-03 3.844806e-05 ; 0.417880 3.390005e-01 9.807517e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 1001 - CB_Lyso_120 CG_Lyso_128 1 8.790162e-03 6.702281e-05 ; 0.443647 2.882114e-01 3.652955e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 1002 - CB_Lyso_120 CD_Lyso_128 1 6.093790e-03 4.705117e-05 ; 0.444577 1.973079e-01 6.236806e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 1003 - CB_Lyso_120 OE1_Lyso_128 1 1.933258e-03 7.263398e-06 ; 0.394283 1.286411e-01 1.640852e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 925 1004 - CB_Lyso_120 OE2_Lyso_128 1 1.933258e-03 7.263398e-06 ; 0.394283 1.286411e-01 1.640852e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 925 1005 - CB_Lyso_120 C_Lyso_128 1 5.521747e-03 2.254831e-05 ; 0.399797 3.380486e-01 9.627643e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 1006 - CB_Lyso_120 O_Lyso_128 1 3.011111e-03 1.045521e-05 ; 0.389136 2.168007e-01 9.111269e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 925 1007 - CB_Lyso_120 N_Lyso_129 1 2.157857e-03 3.423929e-06 ; 0.341521 3.399857e-01 9.997222e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 925 1008 - CB_Lyso_120 CA_Lyso_129 1 2.668025e-03 5.234093e-06 ; 0.353814 3.399997e-01 9.999934e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 1009 - CB_Lyso_120 CB_Lyso_129 1 2.005069e-03 2.956104e-06 ; 0.337364 3.399999e-01 9.999987e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 925 1010 - CB_Lyso_120 C_Lyso_129 1 9.284590e-03 9.061070e-05 ; 0.462278 2.378406e-01 1.371707e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 1011 - CB_Lyso_120 O_Lyso_129 1 0.000000e+00 3.170770e-06 ; 0.348148 -3.170770e-06 3.042500e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 925 1012 - CB_Lyso_120 CA_Lyso_132 1 0.000000e+00 4.477110e-05 ; 0.434093 -4.477110e-05 9.104000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 925 1026 - CB_Lyso_120 CB_Lyso_132 1 1.046271e-02 1.482644e-04 ; 0.491925 1.845829e-01 4.869670e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 925 1027 - CB_Lyso_120 CG_Lyso_132 1 3.296903e-03 2.888467e-05 ; 0.454039 9.407731e-02 8.378715e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 925 1028 - CB_Lyso_120 OD1_Lyso_132 1 0.000000e+00 2.288581e-06 ; 0.338816 -2.288581e-06 5.494275e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 925 1029 - CB_Lyso_120 ND2_Lyso_132 1 3.278845e-03 1.423099e-05 ; 0.403880 1.888629e-01 5.292294e-02 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 925 1030 - CG_Lyso_120 O_Lyso_120 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.869626e-01 9.661713e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 926 930 - CG_Lyso_120 N_Lyso_121 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.996198e-01 9.914193e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 931 - CG_Lyso_120 CA_Lyso_121 1 0.000000e+00 4.275538e-04 ; 0.523901 -4.275538e-04 5.481857e-01 8.270557e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 932 - CG_Lyso_120 CB_Lyso_121 1 0.000000e+00 1.960986e-05 ; 0.405234 -1.960986e-05 1.000350e-04 1.648851e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 933 - CG_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.867546e-05 ; 0.428831 -3.867546e-05 1.036285e-03 9.653175e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 934 - CG_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.404768e-05 ; 0.394125 -1.404768e-05 1.774250e-05 1.381716e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 926 935 - CG_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.144700e-05 ; 0.387458 -1.144700e-05 1.493107e-03 8.589090e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 949 - CG_Lyso_120 CB_Lyso_123 1 7.478753e-03 9.739200e-05 ; 0.485045 1.435738e-01 9.314357e-02 5.710435e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 950 - CG_Lyso_120 CG_Lyso_123 1 0.000000e+00 3.709833e-05 ; 0.427346 -3.709833e-05 1.841928e-02 8.070862e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 951 - CG_Lyso_120 CD_Lyso_123 1 3.152384e-03 1.775587e-05 ; 0.421810 1.399189e-01 4.065081e-02 2.675785e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 952 - CG_Lyso_120 OE1_Lyso_123 1 9.146847e-04 1.164879e-06 ; 0.329232 1.795569e-01 1.134318e-01 3.454400e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 926 953 - CG_Lyso_120 NE2_Lyso_123 1 1.082747e-03 3.873522e-06 ; 0.391078 7.566376e-02 2.397146e-02 5.504430e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 926 954 - CG_Lyso_120 N_Lyso_125 1 0.000000e+00 5.106637e-06 ; 0.362252 -5.106637e-06 1.026400e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 966 - CG_Lyso_120 CA_Lyso_125 1 2.114263e-02 3.342718e-04 ; 0.500984 3.343169e-01 8.953781e-01 2.898000e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 967 - CG_Lyso_120 CB_Lyso_125 1 5.629980e-03 2.333080e-05 ; 0.400778 3.396442e-01 9.931051e-01 2.501150e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 968 - CG_Lyso_120 CG_Lyso_125 1 1.060378e-02 8.653222e-05 ; 0.448697 3.248505e-01 7.448382e-01 4.216400e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 969 - CG_Lyso_120 CD_Lyso_125 1 5.775056e-03 2.536286e-05 ; 0.404676 3.287412e-01 8.033763e-01 9.864750e-05 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 970 - CG_Lyso_120 NE_Lyso_125 1 2.680536e-03 5.942910e-06 ; 0.361102 3.022624e-01 4.800707e-01 2.401325e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 971 - CG_Lyso_120 CZ_Lyso_125 1 1.793565e-03 2.644239e-06 ; 0.337363 3.041401e-01 4.979228e-01 2.501775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 972 - CG_Lyso_120 NH1_Lyso_125 1 1.578253e-03 2.100772e-06 ; 0.331666 2.964247e-01 4.285542e-01 2.657425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 973 - CG_Lyso_120 NH2_Lyso_125 1 1.578253e-03 2.100772e-06 ; 0.331666 2.964247e-01 4.285542e-01 2.657425e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 974 - CG_Lyso_120 C_Lyso_125 1 7.795213e-03 7.722180e-05 ; 0.463431 1.967234e-01 6.166319e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 975 - CG_Lyso_120 O_Lyso_125 1 5.149124e-03 2.243586e-05 ; 0.404143 2.954364e-01 4.203968e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 926 976 - CG_Lyso_120 CA_Lyso_126 1 0.000000e+00 4.602693e-05 ; 0.435095 -4.602693e-05 7.012750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 978 - CG_Lyso_120 N_Lyso_128 1 0.000000e+00 5.090908e-06 ; 0.362159 -5.090908e-06 1.055850e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 999 - CG_Lyso_120 CA_Lyso_128 1 1.188680e-02 1.040833e-04 ; 0.453997 3.393823e-01 9.880613e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 1000 - CG_Lyso_120 CB_Lyso_128 1 3.760699e-03 1.040236e-05 ; 0.374666 3.398953e-01 9.979661e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 1001 - CG_Lyso_120 CG_Lyso_128 1 4.151260e-03 1.322643e-05 ; 0.383599 3.257295e-01 7.576786e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 1002 - CG_Lyso_120 CD_Lyso_128 1 4.209915e-03 1.504984e-05 ; 0.391030 2.944116e-01 4.121021e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 1003 - CG_Lyso_120 OE1_Lyso_128 1 1.539396e-03 2.457587e-06 ; 0.341869 2.410637e-01 1.460431e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 926 1004 - CG_Lyso_120 OE2_Lyso_128 1 1.539396e-03 2.457587e-06 ; 0.341869 2.410637e-01 1.460431e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 926 1005 - CG_Lyso_120 C_Lyso_128 1 5.095591e-03 1.918791e-05 ; 0.394432 3.382996e-01 9.674753e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 1006 - CG_Lyso_120 O_Lyso_128 1 3.027417e-03 8.681396e-06 ; 0.376923 2.639338e-01 2.278343e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 926 1007 - CG_Lyso_120 N_Lyso_129 1 3.841396e-03 1.087802e-05 ; 0.376135 3.391316e-01 9.832549e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 926 1008 - CG_Lyso_120 CA_Lyso_129 1 6.105732e-03 2.741175e-05 ; 0.406163 3.399999e-01 9.999980e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 926 1009 - CG_Lyso_120 CB_Lyso_129 1 8.335047e-03 5.118893e-05 ; 0.427935 3.392971e-01 9.864246e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 926 1010 - CG_Lyso_120 CB_Lyso_132 1 1.493512e-02 1.847874e-04 ; 0.480925 3.017761e-01 4.755519e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 926 1027 - CG_Lyso_120 CG_Lyso_132 1 4.704016e-03 2.634841e-05 ; 0.421419 2.099536e-01 7.975444e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 926 1028 - CG_Lyso_120 ND2_Lyso_132 1 2.044004e-03 3.821123e-06 ; 0.350982 2.733459e-01 2.735929e-01 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 926 1030 - SD_Lyso_120 C_Lyso_120 1 0.000000e+00 2.282913e-05 ; 0.410400 -2.282913e-05 1.243406e-01 5.587297e-01 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 929 - SD_Lyso_120 O_Lyso_120 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 1.560353e-02 5.673465e-02 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 927 930 - SD_Lyso_120 CA_Lyso_123 1 0.000000e+00 4.098882e-05 ; 0.430912 -4.098882e-05 8.347690e-03 5.508450e-03 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 927 949 - SD_Lyso_120 CB_Lyso_123 1 2.373110e-03 9.805804e-06 ; 0.400585 1.435795e-01 6.678017e-02 4.093697e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 950 - SD_Lyso_120 CG_Lyso_123 1 1.328363e-03 5.263066e-06 ; 0.397790 8.381747e-02 3.201989e-02 6.274505e-03 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 951 - SD_Lyso_120 CD_Lyso_123 1 9.839258e-04 2.203929e-06 ; 0.361720 1.098164e-01 3.285098e-02 3.882815e-03 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 952 - SD_Lyso_120 OE1_Lyso_123 1 5.710435e-04 6.488563e-07 ; 0.323033 1.256406e-01 3.463926e-02 3.009755e-03 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 927 953 - SD_Lyso_120 NE2_Lyso_123 1 3.108926e-04 3.279628e-07 ; 0.319058 7.367771e-02 2.424073e-02 5.785432e-03 0.005246 0.001345 2.659333e-06 0.497469 True md_ensemble 927 954 - SD_Lyso_120 CA_Lyso_125 1 9.391233e-03 9.923405e-05 ; 0.468443 2.221900e-01 1.011794e-01 2.312600e-04 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 927 967 - SD_Lyso_120 CB_Lyso_125 1 2.446966e-03 5.518734e-06 ; 0.362133 2.712417e-01 2.626242e-01 2.642925e-04 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 968 - SD_Lyso_120 CG_Lyso_125 1 3.425580e-03 1.247692e-05 ; 0.392249 2.351260e-01 1.301179e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 969 - SD_Lyso_120 CD_Lyso_125 1 1.704824e-03 2.899276e-06 ; 0.345490 2.506163e-01 1.758543e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 970 - SD_Lyso_120 NE_Lyso_125 1 1.140581e-03 1.345739e-06 ; 0.325067 2.416748e-01 1.477889e-01 2.491400e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 927 971 - SD_Lyso_120 CZ_Lyso_125 1 1.990182e-03 3.538642e-06 ; 0.348063 2.798267e-01 3.103379e-01 6.872750e-04 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 972 - SD_Lyso_120 NH1_Lyso_125 1 1.381829e-03 1.844035e-06 ; 0.331807 2.588686e-01 2.064635e-01 7.054275e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 927 973 - SD_Lyso_120 NH2_Lyso_125 1 1.381829e-03 1.844035e-06 ; 0.331807 2.588686e-01 2.064635e-01 7.054275e-04 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 927 974 - SD_Lyso_120 C_Lyso_125 1 0.000000e+00 3.321914e-06 ; 0.349501 -3.321914e-06 2.599950e-04 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 975 - SD_Lyso_120 O_Lyso_125 1 1.079216e-03 3.552077e-06 ; 0.385682 8.197375e-02 6.621595e-03 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 927 976 - SD_Lyso_120 CA_Lyso_128 1 5.493697e-03 2.227049e-05 ; 0.399311 3.387971e-01 9.768800e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 927 1000 - SD_Lyso_120 CB_Lyso_128 1 2.173716e-03 3.475846e-06 ; 0.341961 3.398482e-01 9.970525e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 1001 - SD_Lyso_120 CG_Lyso_128 1 2.368324e-03 4.316921e-06 ; 0.349507 3.248240e-01 7.444555e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 1002 - SD_Lyso_120 CD_Lyso_128 1 2.348272e-03 4.915843e-06 ; 0.357664 2.804392e-01 3.140565e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 1003 - SD_Lyso_120 OE1_Lyso_128 1 1.265351e-03 1.886374e-06 ; 0.337989 2.121947e-01 8.330696e-02 0.000000e+00 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 927 1004 - SD_Lyso_120 OE2_Lyso_128 1 1.265351e-03 1.886374e-06 ; 0.337989 2.121947e-01 8.330696e-02 0.000000e+00 0.005246 0.001345 6.853729e-07 0.444319 True md_ensemble 927 1005 - SD_Lyso_120 C_Lyso_128 1 1.553779e-03 1.801922e-06 ; 0.324134 3.349521e-01 9.065049e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 1006 - SD_Lyso_120 O_Lyso_128 1 1.378654e-03 1.430780e-06 ; 0.318190 3.321065e-01 8.577083e-01 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 927 1007 - SD_Lyso_120 N_Lyso_129 1 1.503372e-03 1.694284e-06 ; 0.322592 3.334932e-01 8.811503e-01 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 927 1008 - SD_Lyso_120 CA_Lyso_129 1 1.948960e-03 2.840126e-06 ; 0.336710 3.343553e-01 8.960453e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 927 1009 - SD_Lyso_120 CB_Lyso_129 1 5.235468e-03 2.083433e-05 ; 0.398080 3.289058e-01 8.059525e-01 0.000000e+00 0.005246 0.001345 4.838878e-06 0.522914 True md_ensemble 927 1010 - SD_Lyso_120 C_Lyso_129 1 6.313670e-03 3.689500e-05 ; 0.424405 2.701072e-01 2.568940e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 1011 - SD_Lyso_120 N_Lyso_132 1 0.000000e+00 1.967978e-06 ; 0.334581 -1.967978e-06 2.190550e-04 0.000000e+00 0.005246 0.001345 1.544132e-06 0.475436 True md_ensemble 927 1025 - SD_Lyso_120 CA_Lyso_132 1 1.280201e-02 1.296881e-04 ; 0.465161 3.159340e-01 6.262701e-01 0.000000e+00 0.005246 0.001345 1.336327e-05 0.569107 True md_ensemble 927 1026 - SD_Lyso_120 CB_Lyso_132 1 1.937657e-03 2.828455e-06 ; 0.336805 3.318521e-01 8.534748e-01 0.000000e+00 0.005246 0.001345 6.485086e-06 0.535831 True md_ensemble 927 1027 - SD_Lyso_120 CG_Lyso_132 1 2.590384e-03 5.102079e-06 ; 0.354049 3.287918e-01 8.041679e-01 0.000000e+00 0.005246 0.001345 2.660570e-06 0.497488 True md_ensemble 927 1028 - SD_Lyso_120 OD1_Lyso_132 1 2.305254e-03 5.163083e-06 ; 0.361714 2.573169e-01 2.003271e-01 0.000000e+00 0.005246 0.001345 8.466732e-07 0.452214 True md_ensemble 927 1029 - SD_Lyso_120 ND2_Lyso_132 1 1.186280e-03 1.092538e-06 ; 0.311919 3.220164e-01 7.049009e-01 0.000000e+00 0.005246 0.001345 2.659333e-06 0.497469 True md_ensemble 927 1030 - CE_Lyso_120 C_Lyso_120 1 0.000000e+00 2.339860e-05 ; 0.411244 -2.339860e-05 1.202424e-02 2.552932e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 929 - CE_Lyso_120 O_Lyso_120 1 0.000000e+00 2.117997e-06 ; 0.336636 -2.117997e-06 1.800157e-03 5.557719e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 928 930 - CE_Lyso_120 N_Lyso_123 1 0.000000e+00 5.447065e-06 ; 0.364206 -5.447065e-06 2.417500e-06 1.637087e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 948 - CE_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.945041e-04 ; 0.490619 -1.945041e-04 7.101232e-03 1.497179e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 928 949 - CE_Lyso_120 CB_Lyso_123 1 0.000000e+00 3.193905e-06 ; 0.348359 -3.193905e-06 2.005157e-02 1.098207e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 950 - CE_Lyso_120 CG_Lyso_123 1 0.000000e+00 1.778408e-05 ; 0.401947 -1.778408e-05 2.005660e-02 1.606502e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 951 - CE_Lyso_120 CD_Lyso_123 1 0.000000e+00 1.563213e-06 ; 0.328222 -1.563213e-06 2.540246e-02 1.146652e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 952 - CE_Lyso_120 OE1_Lyso_123 1 1.790763e-04 1.086629e-07 ; 0.290965 7.377938e-02 2.923220e-02 6.962945e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 928 953 - CE_Lyso_120 NE2_Lyso_123 1 0.000000e+00 4.902055e-06 ; 0.361020 -4.902055e-06 2.934433e-02 1.412220e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 928 954 - CE_Lyso_120 C_Lyso_123 1 0.000000e+00 6.919499e-06 ; 0.371541 -6.919499e-06 6.253500e-05 1.032940e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 955 - CE_Lyso_120 N_Lyso_125 1 0.000000e+00 4.108578e-06 ; 0.355747 -4.108578e-06 5.001750e-05 4.891100e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 966 - CE_Lyso_120 CB_Lyso_125 1 5.988645e-03 4.396620e-05 ; 0.440858 2.039286e-01 7.093723e-02 5.002175e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 968 - CE_Lyso_120 CG_Lyso_125 1 4.233497e-03 2.697453e-05 ; 0.430569 1.661057e-01 3.399845e-02 6.027625e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 969 - CE_Lyso_120 CD_Lyso_125 1 4.157194e-03 1.766498e-05 ; 0.402456 2.445837e-01 1.563893e-01 1.000565e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 970 - CE_Lyso_120 NE_Lyso_125 1 2.903050e-03 8.530621e-06 ; 0.378461 2.469838e-01 1.638611e-01 5.003675e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 971 - CE_Lyso_120 CZ_Lyso_125 1 2.765119e-03 6.395632e-06 ; 0.363660 2.988712e-01 4.494346e-01 8.326575e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 972 - CE_Lyso_120 NH1_Lyso_125 1 1.483130e-03 1.883634e-06 ; 0.329081 2.919455e-01 3.928065e-01 1.044150e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 973 - CE_Lyso_120 NH2_Lyso_125 1 1.483130e-03 1.883634e-06 ; 0.329081 2.919455e-01 3.928065e-01 1.044150e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 974 - CE_Lyso_120 O_Lyso_125 1 0.000000e+00 2.567649e-06 ; 0.342080 -2.567649e-06 1.253250e-05 5.003500e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 928 976 - CE_Lyso_120 CA_Lyso_128 1 1.227585e-02 1.131602e-04 ; 0.457903 3.329272e-01 8.715051e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 928 1000 - CE_Lyso_120 CB_Lyso_128 1 3.823062e-03 1.080827e-05 ; 0.376031 3.380699e-01 9.631641e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 1001 - CE_Lyso_120 CG_Lyso_128 1 2.589628e-03 5.155044e-06 ; 0.354677 3.252237e-01 7.502642e-01 2.501125e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 1002 - CE_Lyso_120 CD_Lyso_128 1 2.104150e-03 3.574896e-06 ; 0.345434 3.096206e-01 5.539182e-01 5.426250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 1003 - CE_Lyso_120 OE1_Lyso_128 1 1.138537e-03 1.186616e-06 ; 0.318415 2.731016e-01 2.722963e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 928 1004 - CE_Lyso_120 OE2_Lyso_128 1 1.138537e-03 1.186616e-06 ; 0.318415 2.731016e-01 2.722963e-01 0.000000e+00 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 928 1005 - CE_Lyso_120 C_Lyso_128 1 4.388731e-03 1.487121e-05 ; 0.387556 3.237961e-01 7.297225e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 1006 - CE_Lyso_120 O_Lyso_128 1 2.012203e-03 3.353396e-06 ; 0.344325 3.018553e-01 4.762851e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 928 1007 - CE_Lyso_120 N_Lyso_129 1 2.475435e-03 5.971429e-06 ; 0.366216 2.565458e-01 1.973456e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 1008 - CE_Lyso_120 CA_Lyso_129 1 5.469982e-03 2.298462e-05 ; 0.401706 3.254426e-01 7.534645e-01 1.192500e-06 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 928 1009 - CE_Lyso_120 CB_Lyso_129 1 2.785736e-03 1.147934e-05 ; 0.400402 1.690063e-01 3.597113e-02 2.087025e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 928 1010 - CE_Lyso_120 C_Lyso_129 1 3.593078e-03 2.389781e-05 ; 0.433659 1.350564e-01 1.858861e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 1011 - CE_Lyso_120 CG1_Lyso_131 1 0.000000e+00 1.531630e-05 ; 0.396975 -1.531630e-05 7.650000e-06 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 928 1021 - CE_Lyso_120 CG2_Lyso_131 1 0.000000e+00 2.092314e-05 ; 0.407429 -2.092314e-05 1.025000e-07 1.904925e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 928 1022 - CE_Lyso_120 N_Lyso_132 1 0.000000e+00 3.128774e-06 ; 0.347761 -3.128774e-06 5.306225e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 928 1025 - CE_Lyso_120 CA_Lyso_132 1 1.599525e-02 2.080411e-04 ; 0.484946 3.074490e-01 5.310143e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 928 1026 - CE_Lyso_120 CB_Lyso_132 1 2.726524e-03 5.608339e-06 ; 0.356619 3.313785e-01 8.456512e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 928 1027 - CE_Lyso_120 CG_Lyso_132 1 2.089871e-03 3.293231e-06 ; 0.341128 3.315560e-01 8.485758e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 928 1028 - CE_Lyso_120 OD1_Lyso_132 1 1.782116e-03 2.676952e-06 ; 0.338416 2.966003e-01 4.300198e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 928 1029 - CE_Lyso_120 ND2_Lyso_132 1 1.222313e-03 1.119756e-06 ; 0.311643 3.335657e-01 8.823935e-01 7.959500e-05 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 928 1030 - CE_Lyso_120 CG_Lyso_133 1 0.000000e+00 3.878542e-05 ; 0.428933 -3.878542e-05 2.035000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 928 1036 - CE_Lyso_120 NZ_Lyso_135 1 0.000000e+00 7.100169e-06 ; 0.372339 -7.100169e-06 4.834500e-05 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 928 1052 - C_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.373174e-05 ; 0.423971 -3.373174e-05 9.999975e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 934 - C_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.494052e-05 ; 0.396154 -1.494052e-05 2.133118e-02 4.188534e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 929 935 - C_Lyso_120 CD2_Lyso_121 1 0.000000e+00 2.795306e-05 ; 0.417384 -2.795306e-05 8.985835e-01 6.404244e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 929 936 - C_Lyso_120 O_Lyso_121 1 0.000000e+00 4.142620e-06 ; 0.355991 -4.142620e-06 1.000000e+00 9.353391e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 929 938 - C_Lyso_120 N_Lyso_122 1 0.000000e+00 1.070404e-06 ; 0.318026 -1.070404e-06 9.999975e-01 9.646230e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 939 - C_Lyso_120 CA_Lyso_122 1 0.000000e+00 4.738050e-06 ; 0.359998 -4.738050e-06 1.000000e+00 8.131946e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 940 - C_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.345572e-05 ; 0.392713 -1.345572e-05 4.773661e-01 2.191126e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 941 - C_Lyso_120 CG_Lyso_122 1 0.000000e+00 5.772875e-06 ; 0.365973 -5.772875e-06 1.904207e-03 2.044072e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 942 - C_Lyso_120 C_Lyso_122 1 3.447851e-03 1.618505e-05 ; 0.409192 1.836212e-01 9.877090e-01 2.779355e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 946 - C_Lyso_120 N_Lyso_123 1 1.882369e-03 2.752680e-06 ; 0.336906 3.218056e-01 1.000000e+00 1.915775e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 948 - C_Lyso_120 CA_Lyso_123 1 4.538073e-03 1.714256e-05 ; 0.394640 3.003360e-01 1.000000e+00 2.908412e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 949 - C_Lyso_120 CB_Lyso_123 1 4.203779e-03 1.430157e-05 ; 0.387814 3.089128e-01 9.975791e-01 2.455680e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 950 - C_Lyso_120 CG_Lyso_123 1 8.326482e-03 7.520065e-05 ; 0.456345 2.304844e-01 4.301352e-01 4.865857e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 951 - C_Lyso_120 OE1_Lyso_123 1 1.218248e-03 3.717851e-06 ; 0.380855 9.979748e-02 9.364495e-03 3.935350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 929 953 - C_Lyso_120 NE2_Lyso_123 1 0.000000e+00 4.235914e-05 ; 0.432095 -4.235914e-05 5.442087e-03 2.153510e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 929 954 - C_Lyso_120 C_Lyso_123 1 6.090649e-03 2.736023e-05 ; 0.406203 3.389592e-01 9.799643e-01 1.108775e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 955 - C_Lyso_120 O_Lyso_123 1 0.000000e+00 1.786800e-06 ; 0.331899 -1.786800e-06 6.250000e-07 1.549225e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 929 956 - C_Lyso_120 N_Lyso_124 1 3.705959e-03 1.010498e-05 ; 0.373771 3.397860e-01 9.958474e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 957 - C_Lyso_120 CA_Lyso_124 1 1.002865e-02 7.395361e-05 ; 0.441184 3.399895e-01 9.997953e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 958 - C_Lyso_120 C_Lyso_124 1 7.932605e-03 5.126938e-05 ; 0.431592 3.068411e-01 5.247745e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 964 - C_Lyso_120 N_Lyso_125 1 2.565977e-03 4.841357e-06 ; 0.351522 3.399996e-01 9.999919e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 966 - C_Lyso_120 CA_Lyso_125 1 5.682643e-03 2.374444e-05 ; 0.401330 3.400000e-01 9.999995e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 967 - C_Lyso_120 CB_Lyso_125 1 3.981193e-03 1.165717e-05 ; 0.378236 3.399174e-01 9.983946e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 968 - C_Lyso_120 CG_Lyso_125 1 7.971181e-03 4.904423e-05 ; 0.428066 3.238899e-01 7.310547e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 969 - C_Lyso_120 CD_Lyso_125 1 7.767135e-03 5.126873e-05 ; 0.433110 2.941773e-01 4.102287e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 970 - C_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.595070e-06 ; 0.328775 -1.595070e-06 9.187675e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 971 - C_Lyso_120 CZ_Lyso_125 1 0.000000e+00 2.641101e-06 ; 0.342885 -2.641101e-06 1.206972e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 972 - C_Lyso_120 NH1_Lyso_125 1 0.000000e+00 1.599768e-06 ; 0.328855 -1.599768e-06 9.000425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 973 - C_Lyso_120 NH2_Lyso_125 1 0.000000e+00 1.599768e-06 ; 0.328855 -1.599768e-06 9.000425e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 974 - C_Lyso_120 C_Lyso_125 1 6.520436e-03 3.189107e-05 ; 0.412001 3.332914e-01 8.776995e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 975 - C_Lyso_120 O_Lyso_125 1 3.205030e-03 8.260371e-06 ; 0.370278 3.108885e-01 5.677444e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 929 976 - C_Lyso_120 N_Lyso_126 1 0.000000e+00 1.818757e-06 ; 0.332390 -1.818757e-06 3.446175e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 977 - C_Lyso_120 CA_Lyso_126 1 6.375655e-03 9.428246e-05 ; 0.495432 1.077851e-01 1.093805e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 978 - C_Lyso_120 CE3_Lyso_126 1 0.000000e+00 2.624658e-06 ; 0.342707 -2.624658e-06 1.258537e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 985 - C_Lyso_120 CZ3_Lyso_126 1 2.125134e-03 1.435607e-05 ; 0.434785 7.864610e-02 6.206697e-03 2.496950e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 929 987 - C_Lyso_120 CB_Lyso_128 1 0.000000e+00 9.957100e-06 ; 0.382981 -9.957100e-06 3.063750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 1001 - C_Lyso_120 CG_Lyso_128 1 0.000000e+00 1.038566e-05 ; 0.384329 -1.038566e-05 1.958750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 929 1002 - C_Lyso_120 N_Lyso_129 1 0.000000e+00 1.597502e-06 ; 0.328816 -1.597502e-06 9.090250e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 929 1008 - C_Lyso_120 CA_Lyso_129 1 1.413808e-02 1.555155e-04 ; 0.471589 3.213271e-01 6.955157e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 929 1009 - C_Lyso_120 CB_Lyso_129 1 4.928854e-03 1.790535e-05 ; 0.392078 3.391948e-01 9.844648e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 929 1010 - O_Lyso_120 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 930 - O_Lyso_120 CB_Lyso_121 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999957e-01 9.998330e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 933 - O_Lyso_120 CG_Lyso_121 1 0.000000e+00 6.985762e-05 ; 0.450489 -6.985762e-05 8.464203e-01 8.729605e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 934 - O_Lyso_120 CD1_Lyso_121 1 0.000000e+00 2.579611e-06 ; 0.342213 -2.579611e-06 3.102425e-03 2.287354e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 930 935 - O_Lyso_120 CD2_Lyso_121 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 4.988802e-02 3.284483e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 930 936 - O_Lyso_120 C_Lyso_121 1 0.000000e+00 5.631240e-07 ; 0.301451 -5.631240e-07 9.999896e-01 9.841331e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 937 - O_Lyso_120 O_Lyso_121 1 0.000000e+00 2.495301e-06 ; 0.341266 -2.495301e-06 9.999984e-01 9.035359e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 938 - O_Lyso_120 N_Lyso_122 1 0.000000e+00 3.160760e-06 ; 0.348056 -3.160760e-06 9.997856e-01 6.946443e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 939 - O_Lyso_120 CA_Lyso_122 1 0.000000e+00 5.605362e-06 ; 0.365076 -5.605362e-06 9.988478e-01 5.429608e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 940 - O_Lyso_120 CB_Lyso_122 1 0.000000e+00 2.443774e-06 ; 0.340674 -2.443774e-06 5.212425e-04 2.322364e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 941 - O_Lyso_120 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 944 - O_Lyso_120 C_Lyso_122 1 1.907565e-03 4.602106e-06 ; 0.366224 1.976705e-01 9.184758e-01 1.966690e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 946 - O_Lyso_120 O_Lyso_122 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.654695e-01 7.564114e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 947 - O_Lyso_120 N_Lyso_123 1 5.780116e-04 2.924900e-07 ; 0.282290 2.855631e-01 9.996157e-01 3.874777e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 948 - O_Lyso_120 CA_Lyso_123 1 1.099872e-03 1.149671e-06 ; 0.318570 2.630577e-01 9.999459e-01 6.004105e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 949 - O_Lyso_120 CB_Lyso_123 1 1.265015e-03 1.509372e-06 ; 0.325674 2.650544e-01 9.975164e-01 5.761425e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 950 - O_Lyso_120 CG_Lyso_123 1 3.766523e-03 1.955879e-05 ; 0.416134 1.813340e-01 2.560759e-01 7.533532e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 951 - O_Lyso_120 CD_Lyso_123 1 0.000000e+00 1.163426e-06 ; 0.320242 -1.163426e-06 1.938450e-04 2.856210e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 952 - O_Lyso_120 OE1_Lyso_123 1 3.154947e-03 1.661734e-05 ; 0.417121 1.497485e-01 9.813172e-02 5.335562e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 953 - O_Lyso_120 NE2_Lyso_123 1 0.000000e+00 1.151131e-06 ; 0.319959 -1.151131e-06 3.400475e-04 4.560842e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 930 954 - O_Lyso_120 C_Lyso_123 1 1.081892e-03 8.606630e-07 ; 0.304398 3.399967e-01 9.999356e-01 2.501900e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 955 - O_Lyso_120 O_Lyso_123 1 3.715426e-03 1.089776e-05 ; 0.378345 3.166796e-01 9.967084e-01 2.109610e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 956 - O_Lyso_120 N_Lyso_124 1 5.214413e-04 1.999274e-07 ; 0.269532 3.399998e-01 9.999952e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 957 - O_Lyso_120 CA_Lyso_124 1 1.941156e-03 2.770654e-06 ; 0.335547 3.399999e-01 9.999982e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 958 - O_Lyso_120 CB_Lyso_124 1 0.000000e+00 2.192077e-06 ; 0.337602 -2.192077e-06 7.540150e-04 1.868500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 959 - O_Lyso_120 C_Lyso_124 1 1.849101e-03 2.514119e-06 ; 0.332842 3.399974e-01 9.999493e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 964 - O_Lyso_120 O_Lyso_124 1 8.505678e-03 5.645967e-05 ; 0.433516 3.203462e-01 6.823750e-01 9.064250e-05 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 965 - O_Lyso_120 N_Lyso_125 1 3.286344e-04 7.941221e-08 ; 0.249572 3.399999e-01 9.999987e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 966 - O_Lyso_120 CA_Lyso_125 1 1.455372e-03 1.557432e-06 ; 0.319820 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 967 - O_Lyso_120 CB_Lyso_125 1 1.259347e-03 1.166165e-06 ; 0.312202 3.399934e-01 9.998716e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 968 - O_Lyso_120 CG_Lyso_125 1 2.461404e-03 4.509001e-06 ; 0.349797 3.359120e-01 9.235844e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 969 - O_Lyso_120 CD_Lyso_125 1 3.620761e-03 1.087177e-05 ; 0.379825 3.014668e-01 4.727007e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 930 970 - O_Lyso_120 NE_Lyso_125 1 0.000000e+00 5.774343e-07 ; 0.302082 -5.774343e-07 3.510800e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 971 - O_Lyso_120 CZ_Lyso_125 1 0.000000e+00 1.115004e-06 ; 0.319109 -1.115004e-06 1.344275e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 972 - O_Lyso_120 NH1_Lyso_125 1 0.000000e+00 7.122813e-07 ; 0.307412 -7.122813e-07 5.478500e-05 2.616250e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 973 - O_Lyso_120 NH2_Lyso_125 1 0.000000e+00 7.122813e-07 ; 0.307412 -7.122813e-07 5.478500e-05 2.616250e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 974 - O_Lyso_120 C_Lyso_125 1 2.559690e-03 4.831846e-06 ; 0.351550 3.390015e-01 9.807720e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 975 - O_Lyso_120 O_Lyso_125 1 2.336795e-03 4.015399e-06 ; 0.346087 3.399792e-01 9.995955e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 930 976 - O_Lyso_120 N_Lyso_126 1 9.329184e-04 2.500790e-06 ; 0.372711 8.700618e-02 7.302332e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 930 977 - O_Lyso_120 CA_Lyso_126 1 4.265160e-03 3.476484e-05 ; 0.448608 1.308189e-01 1.711831e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 978 - O_Lyso_120 CE3_Lyso_126 1 1.617024e-03 5.691282e-06 ; 0.390016 1.148584e-01 1.255089e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 985 - O_Lyso_120 CZ3_Lyso_126 1 1.946032e-03 6.653925e-06 ; 0.388140 1.422860e-01 2.139443e-02 2.501350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 930 987 - O_Lyso_120 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 990 - O_Lyso_120 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 995 - O_Lyso_120 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 996 - O_Lyso_120 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 998 - O_Lyso_120 OE1_Lyso_128 1 0.000000e+00 4.717698e-06 ; 0.359869 -4.717698e-06 2.642500e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 930 1004 - O_Lyso_120 OE2_Lyso_128 1 0.000000e+00 4.717698e-06 ; 0.359869 -4.717698e-06 2.642500e-06 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 930 1005 - O_Lyso_120 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1007 - O_Lyso_120 CA_Lyso_129 1 2.494990e-03 2.012839e-05 ; 0.447841 7.731582e-02 6.048202e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 930 1009 - O_Lyso_120 CB_Lyso_129 1 3.739547e-03 1.441986e-05 ; 0.395996 2.424471e-01 1.500250e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 930 1010 - O_Lyso_120 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1012 - O_Lyso_120 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1017 - O_Lyso_120 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1024 - O_Lyso_120 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1029 - O_Lyso_120 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1032 - O_Lyso_120 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1040 - O_Lyso_120 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1045 - O_Lyso_120 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1054 - O_Lyso_120 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1060 - O_Lyso_120 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1071 - O_Lyso_120 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1085 - O_Lyso_120 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1097 - O_Lyso_120 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1102 - O_Lyso_120 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1105 - O_Lyso_120 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1111 - O_Lyso_120 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1114 - O_Lyso_120 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1121 - O_Lyso_120 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1128 - O_Lyso_120 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1133 - O_Lyso_120 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1136 - O_Lyso_120 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1147 - O_Lyso_120 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1152 - O_Lyso_120 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1161 - O_Lyso_120 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1172 - O_Lyso_120 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1179 - O_Lyso_120 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1187 - O_Lyso_120 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1194 - O_Lyso_120 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1201 - O_Lyso_120 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1206 - O_Lyso_120 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1217 - O_Lyso_120 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1224 - O_Lyso_120 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1228 - O_Lyso_120 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1235 - O_Lyso_120 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1249 - O_Lyso_120 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 1254 - O_Lyso_120 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 1255 - O_Lyso_120 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1257 - O_Lyso_120 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1262 - O_Lyso_120 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 930 1274 - O_Lyso_120 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 1283 - O_Lyso_120 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 930 1284 - N_Lyso_121 CD1_Lyso_121 1 0.000000e+00 1.559610e-05 ; 0.397574 -1.559610e-05 9.999104e-01 9.954460e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 931 935 - N_Lyso_121 CD2_Lyso_121 1 0.000000e+00 1.047416e-05 ; 0.384601 -1.047416e-05 9.964848e-01 8.818802e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 931 936 - N_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.888136e-06 ; 0.354116 -3.888136e-06 9.999982e-01 9.997604e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 940 - N_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.335064e-06 ; 0.363576 -5.335064e-06 5.339985e-01 1.952173e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 931 941 - N_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.161873e-06 ; 0.348066 -3.161873e-06 7.977625e-04 1.187178e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 931 942 - N_Lyso_121 C_Lyso_122 1 2.510885e-03 1.258271e-05 ; 0.413674 1.252621e-01 3.675211e-01 3.216928e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 931 946 - N_Lyso_121 N_Lyso_123 1 3.988118e-03 1.200652e-05 ; 0.379992 3.311760e-01 8.423275e-01 1.077115e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 931 948 - N_Lyso_121 CA_Lyso_123 1 1.292243e-02 1.269601e-04 ; 0.462793 3.288225e-01 8.046474e-01 6.485950e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 949 - N_Lyso_121 CB_Lyso_123 1 5.071205e-03 3.986618e-05 ; 0.445912 1.612715e-01 3.094812e-02 5.682750e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 931 950 - N_Lyso_121 C_Lyso_123 1 0.000000e+00 2.742386e-06 ; 0.343962 -2.742386e-06 6.010000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 931 955 - N_Lyso_121 N_Lyso_124 1 2.279392e-03 8.977843e-06 ; 0.397398 1.446791e-01 2.241357e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 931 957 - N_Lyso_121 CA_Lyso_124 1 1.261673e-02 1.390345e-04 ; 0.471733 2.862274e-01 3.514709e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 958 - N_Lyso_121 N_Lyso_125 1 2.309970e-03 8.884886e-06 ; 0.395829 1.501416e-01 2.492535e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 931 966 - N_Lyso_121 CA_Lyso_125 1 1.203695e-02 1.284731e-04 ; 0.469227 2.819429e-01 3.233748e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 967 - N_Lyso_121 CB_Lyso_125 1 5.075255e-03 3.956581e-05 ; 0.445291 1.627555e-01 3.185416e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 931 968 - N_Lyso_121 CG_Lyso_125 1 0.000000e+00 4.700982e-06 ; 0.359762 -4.700982e-06 2.128950e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 931 969 - N_Lyso_121 O_Lyso_125 1 8.215137e-04 2.182805e-06 ; 0.372163 7.729558e-02 6.045822e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 931 976 - N_Lyso_121 CA_Lyso_126 1 0.000000e+00 8.064029e-06 ; 0.376310 -8.064029e-06 8.776550e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 978 - N_Lyso_121 CE3_Lyso_126 1 0.000000e+00 1.622867e-06 ; 0.329248 -1.622867e-06 8.133625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 931 985 - N_Lyso_121 CZ3_Lyso_126 1 2.857194e-03 1.436707e-05 ; 0.413909 1.420533e-01 2.129785e-02 2.494000e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 931 987 - N_Lyso_121 N_Lyso_129 1 0.000000e+00 1.984104e-06 ; 0.334809 -1.984104e-06 3.100000e-07 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 931 1008 - N_Lyso_121 CA_Lyso_129 1 1.098423e-02 1.049409e-04 ; 0.460641 2.874314e-01 3.597964e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 931 1009 - N_Lyso_121 CB_Lyso_129 1 3.587913e-03 9.506740e-06 ; 0.371990 3.385261e-01 9.717467e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 931 1010 - CA_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.261227e-05 ; 0.439971 -5.261227e-05 9.999940e-01 9.999935e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 941 - CA_Lyso_121 CG_Lyso_122 1 0.000000e+00 2.414959e-04 ; 0.499546 -2.414959e-04 1.928883e-01 8.615582e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 942 - CA_Lyso_121 CD_Lyso_122 1 0.000000e+00 8.899853e-06 ; 0.379416 -8.899853e-06 8.064900e-04 4.334648e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 943 - CA_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.175719e-06 ; 0.337391 -2.175719e-06 9.676575e-04 7.202615e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 932 944 - CA_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.173999e-05 ; 0.388275 -1.173999e-05 1.277500e-04 2.603034e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 932 945 - CA_Lyso_121 C_Lyso_122 1 0.000000e+00 9.167193e-06 ; 0.380353 -9.167193e-06 1.000000e+00 9.999891e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 946 - CA_Lyso_121 O_Lyso_122 1 0.000000e+00 5.752525e-05 ; 0.443256 -5.752525e-05 5.574212e-02 7.054016e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 932 947 - CA_Lyso_121 N_Lyso_123 1 0.000000e+00 2.948570e-06 ; 0.346046 -2.948570e-06 1.000000e+00 4.219008e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 932 948 - CA_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.889952e-05 ; 0.403990 -1.889952e-05 9.999913e-01 3.929850e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 949 - CA_Lyso_121 CB_Lyso_123 1 8.105648e-03 1.729242e-04 ; 0.526637 9.498603e-02 6.342269e-01 1.000197e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 950 - CA_Lyso_121 CG_Lyso_123 1 0.000000e+00 4.740431e-05 ; 0.436166 -4.740431e-05 1.668750e-05 1.317492e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 951 - CA_Lyso_121 C_Lyso_123 1 9.414447e-03 1.098419e-04 ; 0.476243 2.017259e-01 9.558292e-01 1.891474e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 955 - CA_Lyso_121 N_Lyso_124 1 5.340054e-03 2.096789e-05 ; 0.397193 3.399981e-01 9.999635e-01 5.400175e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 932 957 - CA_Lyso_121 CA_Lyso_124 1 7.953724e-03 5.826357e-05 ; 0.440695 2.714463e-01 1.000000e+00 5.100702e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 958 - CA_Lyso_121 CB_Lyso_124 1 1.818059e-02 4.203140e-04 ; 0.533737 1.965993e-01 1.839943e-01 4.022710e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 959 - CA_Lyso_121 CG_Lyso_124 1 1.451331e-02 3.272105e-04 ; 0.531508 1.609332e-01 1.346002e-01 5.887910e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 960 - CA_Lyso_121 CE_Lyso_124 1 0.000000e+00 6.884480e-05 ; 0.449941 -6.884480e-05 1.935000e-06 4.254890e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 962 - CA_Lyso_121 C_Lyso_124 1 1.566780e-02 1.842327e-04 ; 0.476862 3.331112e-01 8.746284e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 964 - CA_Lyso_121 N_Lyso_125 1 9.162002e-03 6.185239e-05 ; 0.434738 3.392847e-01 9.861871e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 932 966 - CA_Lyso_121 CA_Lyso_125 1 2.593994e-02 4.949513e-04 ; 0.516931 3.398720e-01 9.975145e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 967 - CA_Lyso_121 CB_Lyso_125 1 2.500254e-02 5.515887e-04 ; 0.529589 2.833301e-01 3.322170e-01 2.501850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 968 - CA_Lyso_121 CD_Lyso_125 1 0.000000e+00 6.178959e-05 ; 0.445906 -6.178959e-05 2.650000e-06 7.493900e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 932 970 - CA_Lyso_121 C_Lyso_125 1 1.523024e-02 1.978575e-04 ; 0.484850 2.930900e-01 4.016467e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 975 - CA_Lyso_121 O_Lyso_125 1 6.176911e-03 4.603113e-05 ; 0.441957 2.072197e-01 7.562535e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 932 976 - CA_Lyso_121 N_Lyso_126 1 4.329134e-03 4.158617e-05 ; 0.461061 1.126661e-01 1.202707e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 932 977 - CA_Lyso_121 CA_Lyso_126 1 3.492811e-02 9.427020e-04 ; 0.547688 3.235308e-01 7.259681e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 978 - CA_Lyso_121 CG_Lyso_126 1 0.000000e+00 1.627975e-05 ; 0.398998 -1.627975e-05 2.621700e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 980 - CA_Lyso_121 CD2_Lyso_126 1 1.506535e-02 2.032606e-04 ; 0.487917 2.791547e-01 3.063091e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 982 - CA_Lyso_121 CE3_Lyso_126 1 5.585861e-03 2.294648e-05 ; 0.400194 3.399415e-01 9.988640e-01 2.500775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 985 - CA_Lyso_121 CZ2_Lyso_126 1 1.070374e-02 1.477413e-04 ; 0.489772 1.938695e-01 5.833443e-02 1.906625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 986 - CA_Lyso_121 CZ3_Lyso_126 1 2.642112e-03 5.133807e-06 ; 0.353249 3.399405e-01 9.988442e-01 5.003675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 987 - CA_Lyso_121 CH2_Lyso_126 1 8.934200e-03 5.939122e-05 ; 0.433622 3.359921e-01 9.250249e-01 5.575875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 932 988 - CA_Lyso_121 N_Lyso_129 1 0.000000e+00 1.189270e-05 ; 0.388693 -1.189270e-05 3.105000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 932 1008 - CA_Lyso_121 CA_Lyso_129 1 3.411946e-02 8.905108e-04 ; 0.544636 3.268173e-01 7.738775e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 1009 - CA_Lyso_121 CB_Lyso_129 1 8.206841e-03 4.953028e-05 ; 0.426693 3.399549e-01 9.991229e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 932 1010 - CA_Lyso_121 CB_Lyso_153 1 0.000000e+00 3.603337e-05 ; 0.426310 -3.603337e-05 4.379750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 932 1204 - CA_Lyso_121 O_Lyso_153 1 0.000000e+00 6.648073e-06 ; 0.370304 -6.648073e-06 2.536250e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 932 1206 - CA_Lyso_121 CA_Lyso_154 1 0.000000e+00 1.002467e-04 ; 0.464254 -1.002467e-04 4.066750e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 932 1208 - CB_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.596079e-05 ; 0.414820 -2.596079e-05 9.999919e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 940 - CB_Lyso_121 CB_Lyso_122 1 0.000000e+00 1.808023e-05 ; 0.402501 -1.808023e-05 9.797659e-01 4.789990e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 933 941 - CB_Lyso_121 CG_Lyso_122 1 0.000000e+00 8.390364e-05 ; 0.457420 -8.390364e-05 4.494757e-02 1.337722e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 933 942 - CB_Lyso_121 CD_Lyso_122 1 0.000000e+00 3.203288e-06 ; 0.348444 -3.203288e-06 3.528950e-04 6.102075e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 943 - CB_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.316669e-06 ; 0.339161 -2.316669e-06 6.068050e-04 1.628707e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 933 944 - CB_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.087356e-05 ; 0.385802 -1.087356e-05 3.818250e-05 4.385752e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 933 945 - CB_Lyso_121 C_Lyso_122 1 0.000000e+00 8.349035e-05 ; 0.457232 -8.349035e-05 3.974443e-02 5.754297e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 946 - CB_Lyso_121 N_Lyso_123 1 0.000000e+00 8.081010e-06 ; 0.376376 -8.081010e-06 2.225000e-07 9.128273e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 933 948 - CB_Lyso_121 CA_Lyso_124 1 1.201326e-02 2.789922e-04 ; 0.534140 1.293212e-01 1.546877e-01 1.251224e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 958 - CB_Lyso_121 CA_Lyso_125 1 0.000000e+00 5.561199e-05 ; 0.442009 -5.561199e-05 9.567500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 967 - CB_Lyso_121 C_Lyso_125 1 0.000000e+00 1.212662e-05 ; 0.389324 -1.212662e-05 3.182500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 975 - CB_Lyso_121 CA_Lyso_126 1 6.402451e-03 1.258725e-04 ; 0.519514 8.141447e-02 6.549972e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 978 - CB_Lyso_121 CB_Lyso_126 1 0.000000e+00 1.836979e-05 ; 0.403034 -1.836979e-05 3.833625e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 933 979 - CB_Lyso_121 CD2_Lyso_126 1 0.000000e+00 7.963073e-06 ; 0.375915 -7.963073e-06 2.455750e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 982 - CB_Lyso_121 CE3_Lyso_126 1 9.444629e-03 6.846553e-05 ; 0.439928 3.257150e-01 7.574662e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 985 - CB_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 8.874985e-06 ; 0.379327 -8.874985e-06 9.479750e-05 4.999000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 986 - CB_Lyso_121 CZ3_Lyso_126 1 4.923736e-03 1.790285e-05 ; 0.392137 3.385378e-01 9.719680e-01 5.151125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 987 - CB_Lyso_121 CH2_Lyso_126 1 8.984869e-03 7.682337e-05 ; 0.452200 2.627061e-01 2.224596e-01 3.723750e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 988 - CB_Lyso_121 CA_Lyso_129 1 1.966284e-02 4.513048e-04 ; 0.533094 2.141719e-01 8.657235e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 1009 - CB_Lyso_121 CB_Lyso_129 1 9.925814e-03 7.319971e-05 ; 0.441188 3.364828e-01 9.338928e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 933 1010 - CB_Lyso_121 CD1_Lyso_133 1 0.000000e+00 1.682640e-05 ; 0.400098 -1.682640e-05 6.397750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 933 1037 - CB_Lyso_121 C_Lyso_153 1 0.000000e+00 7.763463e-06 ; 0.375121 -7.763463e-06 3.024625e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 933 1205 - CB_Lyso_121 O_Lyso_153 1 0.000000e+00 2.333192e-06 ; 0.339361 -2.333192e-06 4.746375e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 933 1206 - CB_Lyso_121 CA_Lyso_154 1 0.000000e+00 4.035200e-05 ; 0.430350 -4.035200e-05 2.280725e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 933 1208 - CG_Lyso_121 O_Lyso_121 1 0.000000e+00 2.813762e-05 ; 0.417613 -2.813762e-05 1.000000e+00 9.995009e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 934 938 - CG_Lyso_121 N_Lyso_122 1 0.000000e+00 8.603895e-05 ; 0.458379 -8.603895e-05 9.999955e-01 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 934 939 - CG_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.591445e-04 ; 0.516344 -3.591445e-04 9.993672e-01 9.929876e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 940 - CG_Lyso_121 CB_Lyso_122 1 0.000000e+00 2.298654e-05 ; 0.410635 -2.298654e-05 3.439382e-03 1.837098e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 941 - CG_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.679032e-05 ; 0.427049 -3.679032e-05 4.932325e-04 7.918570e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 942 - CG_Lyso_121 CD_Lyso_122 1 0.000000e+00 1.043608e-05 ; 0.384484 -1.043608e-05 1.043475e-04 6.843685e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 943 - CG_Lyso_121 OE1_Lyso_122 1 0.000000e+00 5.889108e-06 ; 0.366582 -5.889108e-06 1.494725e-04 2.368042e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 934 944 - CG_Lyso_121 C_Lyso_122 1 0.000000e+00 2.713111e-05 ; 0.416347 -2.713111e-05 1.075000e-06 2.291336e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 946 - CG_Lyso_121 CA_Lyso_124 1 0.000000e+00 3.797162e-04 ; 0.518746 -3.797162e-04 1.528285e-02 1.333748e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 958 - CG_Lyso_121 N_Lyso_125 1 0.000000e+00 1.268025e-05 ; 0.390775 -1.268025e-05 1.561500e-05 2.501525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 934 966 - CG_Lyso_121 N_Lyso_126 1 0.000000e+00 8.435139e-06 ; 0.377724 -8.435139e-06 6.348250e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 934 977 - CG_Lyso_121 CA_Lyso_126 1 3.172611e-02 8.340606e-04 ; 0.545293 3.017005e-01 4.748533e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 978 - CG_Lyso_121 CB_Lyso_126 1 5.545353e-03 8.653317e-05 ; 0.499891 8.884148e-02 7.567645e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 979 - CG_Lyso_121 CG_Lyso_126 1 0.000000e+00 2.627615e-05 ; 0.415238 -2.627615e-05 1.657500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 980 - CG_Lyso_121 CD2_Lyso_126 1 4.476014e-03 5.855465e-05 ; 0.485413 8.553846e-02 7.096867e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 982 - CG_Lyso_121 CE2_Lyso_126 1 0.000000e+00 1.814289e-05 ; 0.402617 -1.814289e-05 1.020250e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 984 - CG_Lyso_121 CE3_Lyso_126 1 9.556359e-03 6.728955e-05 ; 0.437800 3.392949e-01 9.863821e-01 2.686100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 985 - CG_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 1.551359e-05 ; 0.397398 -1.551359e-05 3.864850e-04 9.662200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 986 - CG_Lyso_121 CZ3_Lyso_126 1 6.698355e-03 3.305222e-05 ; 0.412609 3.393717e-01 9.878576e-01 7.501550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 987 - CG_Lyso_121 CH2_Lyso_126 1 9.333892e-03 1.021051e-04 ; 0.471155 2.133133e-01 8.513897e-02 7.368625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 988 - CG_Lyso_121 C_Lyso_126 1 0.000000e+00 1.692591e-05 ; 0.400294 -1.692591e-05 1.889875e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 989 - CG_Lyso_121 O_Lyso_126 1 0.000000e+00 5.844007e-06 ; 0.366347 -5.844007e-06 9.121000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 934 990 - CG_Lyso_121 N_Lyso_129 1 0.000000e+00 1.405530e-05 ; 0.394143 -1.405530e-05 4.702500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 934 1008 - CG_Lyso_121 CA_Lyso_129 1 1.732358e-02 2.214026e-04 ; 0.483531 3.388696e-01 9.782594e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1009 - CG_Lyso_121 CB_Lyso_129 1 2.551029e-03 4.785408e-06 ; 0.351183 3.399787e-01 9.995868e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 934 1010 - CG_Lyso_121 C_Lyso_129 1 9.496222e-03 1.426680e-04 ; 0.496740 1.580211e-01 2.905255e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 1011 - CG_Lyso_121 O_Lyso_129 1 0.000000e+00 7.728153e-06 ; 0.374978 -7.728153e-06 4.545000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 934 1012 - CG_Lyso_121 CA_Lyso_130 1 0.000000e+00 9.462466e-05 ; 0.462027 -9.462466e-05 7.169500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1014 - CG_Lyso_121 CB_Lyso_133 1 0.000000e+00 5.467988e-05 ; 0.441386 -5.467988e-05 1.161250e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 1035 - CG_Lyso_121 CG_Lyso_133 1 2.990315e-02 7.803970e-04 ; 0.544628 2.864562e-01 3.530381e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1036 - CG_Lyso_121 CD1_Lyso_133 1 1.489442e-02 1.769963e-04 ; 0.477702 3.133452e-01 5.955246e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 934 1037 - CG_Lyso_121 CD2_Lyso_133 1 9.930513e-03 1.722322e-04 ; 0.508773 1.431427e-01 2.175382e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 934 1038 - CG_Lyso_121 CA_Lyso_150 1 0.000000e+00 8.673445e-05 ; 0.458687 -8.673445e-05 1.588825e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1181 - CG_Lyso_121 CB_Lyso_150 1 0.000000e+00 9.357356e-05 ; 0.461597 -9.357356e-05 7.971250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1182 - CG_Lyso_121 CG1_Lyso_150 1 0.000000e+00 4.765139e-05 ; 0.436355 -4.765139e-05 5.003500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 1183 - CG_Lyso_121 CG2_Lyso_150 1 0.000000e+00 3.306680e-05 ; 0.423269 -3.306680e-05 1.000650e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 934 1184 - CG_Lyso_121 CA_Lyso_153 1 2.864439e-02 7.269859e-04 ; 0.542102 2.821585e-01 3.247339e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1203 - CG_Lyso_121 CB_Lyso_153 1 1.514460e-02 1.791732e-04 ; 0.477349 3.200238e-01 6.781108e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 934 1204 - CG_Lyso_121 C_Lyso_153 1 6.246292e-03 6.849849e-05 ; 0.471350 1.423979e-01 2.144105e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 934 1205 - CG_Lyso_121 O_Lyso_153 1 3.167490e-03 1.738821e-05 ; 0.420007 1.442499e-01 2.222728e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 934 1206 - CG_Lyso_121 N_Lyso_154 1 0.000000e+00 8.599178e-06 ; 0.378331 -8.599178e-06 5.501425e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 934 1207 - CG_Lyso_121 CA_Lyso_154 1 6.619620e-03 1.544071e-04 ; 0.534530 7.094781e-02 5.343777e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 934 1208 - CG_Lyso_121 CB_Lyso_154 1 0.000000e+00 3.950369e-05 ; 0.429589 -3.950369e-05 2.720425e-04 2.500500e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 934 1209 -CD1_Lyso_121 C_Lyso_121 1 0.000000e+00 6.608284e-05 ; 0.448409 -6.608284e-05 9.338761e-01 9.495132e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 937 -CD1_Lyso_121 O_Lyso_121 1 0.000000e+00 5.785463e-06 ; 0.366040 -5.785463e-06 1.132549e-02 1.561712e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 935 938 -CD1_Lyso_121 N_Lyso_122 1 0.000000e+00 4.333958e-06 ; 0.357333 -4.333958e-06 2.793340e-03 3.046330e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 935 939 -CD1_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.433095e-05 ; 0.412585 -2.433095e-05 1.203987e-03 2.539860e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 940 -CD1_Lyso_121 CA_Lyso_124 1 0.000000e+00 1.240410e-05 ; 0.390059 -1.240410e-05 1.490340e-03 1.037330e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 958 -CD1_Lyso_121 CA_Lyso_125 1 0.000000e+00 3.019061e-05 ; 0.420071 -3.019061e-05 2.637850e-04 1.591330e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 967 -CD1_Lyso_121 C_Lyso_125 1 0.000000e+00 5.233929e-06 ; 0.362996 -5.233929e-06 6.609600e-04 2.498150e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 975 -CD1_Lyso_121 O_Lyso_125 1 0.000000e+00 1.874613e-06 ; 0.333229 -1.874613e-06 2.637125e-04 5.001150e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 935 976 -CD1_Lyso_121 N_Lyso_126 1 0.000000e+00 3.005918e-06 ; 0.346602 -3.005918e-06 7.134950e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 935 977 -CD1_Lyso_121 CA_Lyso_126 1 4.215222e-03 3.138389e-05 ; 0.441890 1.415384e-01 2.108565e-02 2.485600e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 978 -CD1_Lyso_121 CG_Lyso_126 1 0.000000e+00 5.609379e-06 ; 0.365098 -5.609379e-06 3.909075e-04 2.763250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 980 -CD1_Lyso_121 CD2_Lyso_126 1 2.751166e-03 1.939177e-05 ; 0.437875 9.757899e-02 8.969107e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 982 -CD1_Lyso_121 CE2_Lyso_126 1 0.000000e+00 7.400840e-06 ; 0.373629 -7.400840e-06 3.189250e-05 1.191025e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 984 -CD1_Lyso_121 CE3_Lyso_126 1 9.294488e-04 1.400206e-06 ; 0.338580 1.542407e-01 2.699347e-02 2.500975e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 985 -CD1_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 6.238468e-06 ; 0.368346 -6.238468e-06 1.621350e-04 9.012875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 986 -CD1_Lyso_121 CZ3_Lyso_126 1 1.223792e-03 2.049957e-06 ; 0.344619 1.826462e-01 4.689688e-02 5.069275e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 987 -CD1_Lyso_121 CH2_Lyso_126 1 1.975962e-03 1.084087e-05 ; 0.419966 9.003955e-02 7.746017e-03 5.864475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 988 -CD1_Lyso_121 C_Lyso_126 1 0.000000e+00 5.425356e-06 ; 0.364085 -5.425356e-06 5.056800e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 989 -CD1_Lyso_121 O_Lyso_126 1 0.000000e+00 1.918950e-06 ; 0.333879 -1.918950e-06 2.170125e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 935 990 -CD1_Lyso_121 CA_Lyso_129 1 1.425131e-02 2.064341e-04 ; 0.493728 2.459619e-01 1.606373e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1009 -CD1_Lyso_121 CB_Lyso_129 1 3.074073e-03 7.167174e-06 ; 0.364143 3.296253e-01 8.173073e-01 2.501850e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 935 1010 -CD1_Lyso_121 C_Lyso_129 1 0.000000e+00 5.662794e-06 ; 0.365387 -5.662794e-06 3.627625e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 1011 -CD1_Lyso_121 N_Lyso_130 1 0.000000e+00 5.066091e-06 ; 0.362012 -5.066091e-06 4.975000e-06 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 935 1013 -CD1_Lyso_121 CA_Lyso_130 1 0.000000e+00 3.618661e-05 ; 0.426461 -3.618661e-05 4.196750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1014 -CD1_Lyso_121 CB_Lyso_133 1 0.000000e+00 1.760532e-05 ; 0.401609 -1.760532e-05 4.091500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 935 1035 -CD1_Lyso_121 CG_Lyso_133 1 1.617642e-02 2.327817e-04 ; 0.493186 2.810321e-01 3.176984e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1036 -CD1_Lyso_121 CD1_Lyso_133 1 6.695933e-03 3.559374e-05 ; 0.417760 3.149115e-01 6.139418e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 935 1037 -CD1_Lyso_121 CD2_Lyso_133 1 6.524609e-03 5.507048e-05 ; 0.451226 1.932547e-01 5.764119e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 935 1038 -CD1_Lyso_121 CA_Lyso_150 1 0.000000e+00 2.882861e-05 ; 0.418458 -2.882861e-05 3.257825e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1181 -CD1_Lyso_121 CB_Lyso_150 1 0.000000e+00 3.306985e-05 ; 0.423272 -3.306985e-05 9.998000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1182 -CD1_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.653832e-05 ; 0.399522 -1.653832e-05 7.548000e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 935 1183 -CD1_Lyso_121 CG2_Lyso_150 1 0.000000e+00 1.197429e-05 ; 0.388915 -1.197429e-05 1.000100e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 935 1184 -CD1_Lyso_121 O_Lyso_150 1 0.000000e+00 2.470076e-06 ; 0.340978 -2.470076e-06 1.924500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 935 1187 -CD1_Lyso_121 CA_Lyso_153 1 9.853233e-03 1.004844e-04 ; 0.465679 2.415454e-01 1.474175e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 935 1203 -CD1_Lyso_121 CB_Lyso_153 1 4.326733e-03 1.562180e-05 ; 0.391677 2.995913e-01 4.557716e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 935 1204 -CD1_Lyso_121 C_Lyso_153 1 2.361030e-03 1.135012e-05 ; 0.410818 1.227842e-01 1.464225e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 935 1205 -CD1_Lyso_121 O_Lyso_153 1 8.520646e-04 1.623687e-06 ; 0.352105 1.117848e-01 1.182272e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 935 1206 -CD1_Lyso_121 N_Lyso_154 1 0.000000e+00 3.193237e-06 ; 0.348353 -3.193237e-06 4.542600e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 935 1207 -CD2_Lyso_121 C_Lyso_121 1 0.000000e+00 1.663850e-05 ; 0.399723 -1.663850e-05 9.997431e-01 9.985262e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 937 -CD2_Lyso_121 O_Lyso_121 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.860715e-01 1.905957e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 938 -CD2_Lyso_121 N_Lyso_122 1 0.000000e+00 3.618909e-06 ; 0.352004 -3.618909e-06 3.576590e-03 5.364911e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 936 939 -CD2_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.294133e-05 ; 0.410568 -2.294133e-05 1.196030e-03 2.755704e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 940 -CD2_Lyso_121 CB_Lyso_122 1 0.000000e+00 9.359579e-06 ; 0.381011 -9.359579e-06 1.352400e-04 1.534263e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 936 941 -CD2_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.253302e-06 ; 0.338378 -2.253302e-06 4.990750e-05 7.654650e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 944 -CD2_Lyso_121 CA_Lyso_124 1 0.000000e+00 2.102374e-04 ; 0.493809 -2.102374e-04 2.099014e-02 7.508605e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 958 -CD2_Lyso_121 C_Lyso_124 1 0.000000e+00 6.535874e-06 ; 0.369779 -6.535874e-06 1.069525e-04 5.683900e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 964 -CD2_Lyso_121 N_Lyso_125 1 0.000000e+00 3.220870e-06 ; 0.348603 -3.220870e-06 4.249900e-04 2.501650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 936 966 -CD2_Lyso_121 CA_Lyso_125 1 8.641043e-03 1.578839e-04 ; 0.513210 1.182318e-01 1.340179e-02 9.342575e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 967 -CD2_Lyso_121 CB_Lyso_125 1 0.000000e+00 1.835471e-05 ; 0.403007 -1.835471e-05 2.772500e-05 1.401092e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 936 968 -CD2_Lyso_121 C_Lyso_125 1 4.685869e-03 3.436756e-05 ; 0.440785 1.597245e-01 3.003098e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 975 -CD2_Lyso_121 O_Lyso_125 1 1.722899e-03 6.335296e-06 ; 0.392872 1.171367e-01 1.311941e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 976 -CD2_Lyso_121 N_Lyso_126 1 2.837923e-03 1.430522e-05 ; 0.414078 1.407495e-01 2.076466e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 936 977 -CD2_Lyso_121 CA_Lyso_126 1 8.888468e-03 5.942599e-05 ; 0.434035 3.323666e-01 8.620574e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 978 -CD2_Lyso_121 CB_Lyso_126 1 6.711697e-03 4.262064e-05 ; 0.430326 2.642316e-01 2.291574e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 936 979 -CD2_Lyso_121 CG_Lyso_126 1 3.549525e-03 2.748532e-05 ; 0.444790 1.145987e-01 1.248765e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 980 -CD2_Lyso_121 CD2_Lyso_126 1 8.874403e-03 6.338411e-05 ; 0.438841 3.106261e-01 5.648545e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 982 -CD2_Lyso_121 CE2_Lyso_126 1 0.000000e+00 5.757977e-06 ; 0.365894 -5.757977e-06 3.175375e-04 2.329175e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 984 -CD2_Lyso_121 CE3_Lyso_126 1 1.706075e-03 2.147986e-06 ; 0.328604 3.387698e-01 9.763613e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 985 -CD2_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 5.757032e-06 ; 0.365889 -5.757032e-06 3.179575e-04 1.306797e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 986 -CD2_Lyso_121 CZ3_Lyso_126 1 1.783668e-03 2.346095e-06 ; 0.331008 3.390179e-01 9.810839e-01 1.761150e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 987 -CD2_Lyso_121 CH2_Lyso_126 1 9.110184e-03 6.746929e-05 ; 0.441499 3.075304e-01 5.318558e-01 1.055470e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 988 -CD2_Lyso_121 C_Lyso_126 1 3.862188e-03 2.798635e-05 ; 0.439898 1.332479e-01 1.794627e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 989 -CD2_Lyso_121 O_Lyso_126 1 1.744926e-03 7.253619e-06 ; 0.400986 1.049396e-01 1.034926e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 990 -CD2_Lyso_121 CA_Lyso_129 1 1.360576e-02 1.389204e-04 ; 0.465773 3.331344e-01 8.750236e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1009 -CD2_Lyso_121 CB_Lyso_129 1 1.556905e-03 1.788700e-06 ; 0.323628 3.387869e-01 9.766869e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 936 1010 -CD2_Lyso_121 C_Lyso_129 1 3.151390e-03 2.840583e-05 ; 0.456195 8.740513e-02 7.359202e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 1011 -CD2_Lyso_121 N_Lyso_130 1 0.000000e+00 3.925926e-06 ; 0.354401 -3.925926e-06 7.768250e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 936 1013 -CD2_Lyso_121 CA_Lyso_130 1 0.000000e+00 3.052963e-05 ; 0.420462 -3.052963e-05 2.028500e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1014 -CD2_Lyso_121 CG_Lyso_133 1 1.078047e-02 1.910650e-04 ; 0.510611 1.520668e-01 2.587616e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1036 -CD2_Lyso_121 CD1_Lyso_133 1 8.296625e-03 6.844117e-05 ; 0.449507 2.514349e-01 1.786758e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 936 1037 -CD2_Lyso_121 CD2_Lyso_133 1 0.000000e+00 1.087441e-05 ; 0.385804 -1.087441e-05 2.330525e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 936 1038 -CD2_Lyso_121 CA_Lyso_150 1 0.000000e+00 3.108276e-05 ; 0.421092 -3.108276e-05 1.738875e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1181 -CD2_Lyso_121 CB_Lyso_150 1 0.000000e+00 3.269686e-05 ; 0.422872 -3.269686e-05 1.109250e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1182 -CD2_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.567192e-05 ; 0.397735 -1.567192e-05 1.241025e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 936 1183 -CD2_Lyso_121 CG2_Lyso_150 1 0.000000e+00 1.140098e-05 ; 0.387328 -1.140098e-05 1.554375e-04 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 936 1184 -CD2_Lyso_121 O_Lyso_150 1 0.000000e+00 2.101147e-06 ; 0.336412 -2.101147e-06 9.742000e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 1187 -CD2_Lyso_121 CA_Lyso_153 1 1.277316e-02 1.229326e-04 ; 0.461206 3.317951e-01 8.525291e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1203 -CD2_Lyso_121 CB_Lyso_153 1 4.686473e-03 1.631853e-05 ; 0.389319 3.364739e-01 9.337312e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 936 1204 -CD2_Lyso_121 C_Lyso_153 1 5.101638e-03 2.298869e-05 ; 0.406413 2.830382e-01 3.303365e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 1205 -CD2_Lyso_121 O_Lyso_153 1 1.930951e-03 3.259523e-06 ; 0.345062 2.859752e-01 3.497516e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 1206 -CD2_Lyso_121 N_Lyso_154 1 1.467349e-03 5.410603e-06 ; 0.393054 9.948586e-02 9.307922e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 936 1207 -CD2_Lyso_121 CA_Lyso_154 1 6.824173e-03 6.148326e-05 ; 0.456161 1.893578e-01 5.343470e-02 6.753250e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 936 1208 -CD2_Lyso_121 CG_Lyso_154 1 0.000000e+00 1.529044e-05 ; 0.396919 -1.529044e-05 1.544775e-04 2.497950e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 936 1210 -CD2_Lyso_121 C_Lyso_154 1 0.000000e+00 5.679460e-06 ; 0.365476 -5.679460e-06 3.544025e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 936 1216 -CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 2.215895e-06 ; 0.337906 -2.215895e-06 5.882750e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 936 1217 - C_Lyso_121 CG_Lyso_122 1 0.000000e+00 1.048475e-04 ; 0.465993 -1.048475e-04 9.998229e-01 9.995852e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 942 - C_Lyso_121 CD_Lyso_122 1 0.000000e+00 1.840195e-05 ; 0.403093 -1.840195e-05 6.126385e-03 1.091112e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 943 - C_Lyso_121 OE1_Lyso_122 1 0.000000e+00 1.487228e-06 ; 0.326862 -1.487228e-06 1.458828e-02 1.224525e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 937 944 - C_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.888286e-06 ; 0.333431 -1.888286e-06 1.066495e-03 3.473793e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 937 945 - C_Lyso_121 O_Lyso_122 1 0.000000e+00 5.138286e-06 ; 0.362439 -5.138286e-06 9.997787e-01 9.069822e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 937 947 - C_Lyso_121 N_Lyso_123 1 0.000000e+00 6.943577e-07 ; 0.306760 -6.943577e-07 9.999944e-01 9.336777e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 937 948 - C_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.410482e-06 ; 0.350269 -3.410482e-06 9.999996e-01 7.324524e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 937 949 - C_Lyso_121 CB_Lyso_123 1 0.000000e+00 1.394248e-05 ; 0.393878 -1.394248e-05 4.026597e-01 1.743399e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 950 - C_Lyso_121 C_Lyso_123 1 3.267991e-03 1.427555e-05 ; 0.404314 1.870290e-01 9.911120e-01 2.610111e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 955 - C_Lyso_121 N_Lyso_124 1 1.656551e-03 2.017770e-06 ; 0.326797 3.399994e-01 9.999879e-01 1.281677e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 937 957 - C_Lyso_121 CA_Lyso_124 1 4.711501e-03 1.736649e-05 ; 0.393030 3.195557e-01 1.000000e+00 2.001450e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 937 958 - C_Lyso_121 CB_Lyso_124 1 9.341290e-03 9.565021e-05 ; 0.465993 2.280698e-01 1.210314e-01 1.434972e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 959 - C_Lyso_121 CG_Lyso_124 1 8.337415e-03 7.340298e-05 ; 0.454409 2.367496e-01 3.707823e-01 3.713332e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 960 - C_Lyso_121 CD_Lyso_124 1 3.599471e-03 3.124667e-05 ; 0.453344 1.036606e-01 1.855504e-02 2.471985e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 961 - C_Lyso_121 CE_Lyso_124 1 0.000000e+00 7.472169e-06 ; 0.373927 -7.472169e-06 7.699775e-04 2.526097e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 937 962 - C_Lyso_121 NZ_Lyso_124 1 0.000000e+00 5.535863e-06 ; 0.364697 -5.535863e-06 1.742500e-06 3.087450e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 937 963 - C_Lyso_121 C_Lyso_124 1 4.346069e-03 2.997536e-05 ; 0.436293 1.575321e-01 2.877758e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 964 - C_Lyso_121 N_Lyso_125 1 3.490181e-03 1.772681e-05 ; 0.414601 1.717929e-01 3.797410e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 937 966 - C_Lyso_121 CA_Lyso_126 1 0.000000e+00 1.962783e-05 ; 0.405265 -1.962783e-05 4.808750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 937 978 - C_Lyso_121 CD2_Lyso_126 1 0.000000e+00 3.824628e-06 ; 0.353630 -3.824628e-06 5.942250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 982 - C_Lyso_121 CE2_Lyso_126 1 0.000000e+00 3.892271e-06 ; 0.354147 -3.892271e-06 5.002750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 984 - C_Lyso_121 CE3_Lyso_126 1 6.730540e-03 3.929787e-05 ; 0.424346 2.881846e-01 3.651051e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 985 - C_Lyso_121 CZ3_Lyso_126 1 3.265325e-03 7.880884e-06 ; 0.366248 3.382345e-01 9.662517e-01 2.500100e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 987 - C_Lyso_121 CH2_Lyso_126 1 5.350832e-03 2.236901e-05 ; 0.401363 3.199895e-01 6.776588e-01 1.981500e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 937 988 - C_Lyso_121 CB_Lyso_129 1 0.000000e+00 9.418943e-06 ; 0.381212 -9.418943e-06 1.895000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 937 1010 - O_Lyso_121 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 938 - O_Lyso_121 CB_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999951e-01 9.999887e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 941 - O_Lyso_121 CG_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.075244e-02 6.362088e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 942 - O_Lyso_121 CD_Lyso_122 1 0.000000e+00 8.362387e-07 ; 0.311550 -8.362387e-07 9.396500e-05 3.027734e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 943 - O_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.490431e-05 ; 0.413386 -2.490431e-05 3.980348e-02 6.437205e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 938 944 - O_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.646822e-06 ; 0.329651 -1.646822e-06 1.477150e-04 2.051781e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 938 945 - O_Lyso_121 C_Lyso_122 1 0.000000e+00 4.582452e-07 ; 0.296318 -4.582452e-07 9.999986e-01 9.798135e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 946 - O_Lyso_121 O_Lyso_122 1 0.000000e+00 3.602766e-06 ; 0.351873 -3.602766e-06 1.000000e+00 8.658759e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 938 947 - O_Lyso_121 N_Lyso_123 1 0.000000e+00 9.478948e-07 ; 0.314821 -9.478948e-07 9.999310e-01 5.898609e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 938 948 - O_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.226204e-06 ; 0.348651 -3.226204e-06 9.991749e-01 4.395084e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 938 949 - O_Lyso_121 CB_Lyso_123 1 0.000000e+00 2.681399e-06 ; 0.343318 -2.681399e-06 2.546925e-04 1.797171e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 950 - O_Lyso_121 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 953 - O_Lyso_121 C_Lyso_123 1 1.838375e-03 3.978250e-06 ; 0.359647 2.123813e-01 9.486796e-01 1.526002e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 955 - O_Lyso_121 O_Lyso_123 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.718873e-02 6.520939e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 938 956 - O_Lyso_121 N_Lyso_124 1 3.905338e-04 1.246395e-07 ; 0.261416 3.059156e-01 9.997753e-01 2.608787e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 938 957 - O_Lyso_121 CA_Lyso_124 1 1.006145e-03 9.094155e-07 ; 0.310945 2.782908e-01 9.999931e-01 4.465037e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 938 958 - O_Lyso_121 CB_Lyso_124 1 4.222126e-03 1.558384e-05 ; 0.393119 2.859749e-01 8.287517e-01 3.186840e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 959 - O_Lyso_121 CG_Lyso_124 1 2.123749e-03 4.531694e-06 ; 0.358806 2.488203e-01 9.057746e-01 7.173440e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 960 - O_Lyso_121 CD_Lyso_124 1 1.049468e-03 2.182080e-06 ; 0.357259 1.261851e-01 4.734545e-02 4.070447e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 961 - O_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.977387e-05 ; 0.405516 -1.977387e-05 1.529655e-02 6.390202e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 938 962 - O_Lyso_121 NZ_Lyso_124 1 0.000000e+00 8.778354e-07 ; 0.312813 -8.778354e-07 2.679072e-03 4.037487e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 938 963 - O_Lyso_121 C_Lyso_124 1 3.686901e-03 1.293220e-05 ; 0.389794 2.627788e-01 2.227746e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 964 - O_Lyso_121 O_Lyso_124 1 0.000000e+00 3.840390e-06 ; 0.353751 -3.840390e-06 3.825650e-04 2.438055e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 938 965 - O_Lyso_121 N_Lyso_125 1 1.690622e-03 4.664585e-06 ; 0.374508 1.531863e-01 2.644567e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 938 966 - O_Lyso_121 CA_Lyso_125 1 0.000000e+00 5.232291e-06 ; 0.362987 -5.232291e-06 2.415025e-04 2.501950e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 938 967 - O_Lyso_121 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 976 - O_Lyso_121 CD2_Lyso_126 1 0.000000e+00 8.482757e-07 ; 0.311921 -8.482757e-07 1.134020e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 982 - O_Lyso_121 NE1_Lyso_126 1 0.000000e+00 1.061374e-06 ; 0.317801 -1.061374e-06 1.444250e-05 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 938 983 - O_Lyso_121 CE3_Lyso_126 1 3.211882e-03 8.227489e-06 ; 0.369900 3.134669e-01 5.969358e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 985 - O_Lyso_121 CZ2_Lyso_126 1 2.723704e-03 7.400701e-06 ; 0.373553 2.506034e-01 1.758100e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 986 - O_Lyso_121 CZ3_Lyso_126 1 8.410395e-04 5.207403e-07 ; 0.291945 3.395874e-01 9.920097e-01 2.499550e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 987 - O_Lyso_121 CH2_Lyso_126 1 1.106196e-03 9.044762e-07 ; 0.305793 3.382262e-01 9.660956e-01 3.533600e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 938 988 - O_Lyso_121 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 990 - O_Lyso_121 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 995 - O_Lyso_121 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 996 - O_Lyso_121 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 998 - O_Lyso_121 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1004 - O_Lyso_121 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1005 - O_Lyso_121 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1007 - O_Lyso_121 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1012 - O_Lyso_121 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1017 - O_Lyso_121 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1024 - O_Lyso_121 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1029 - O_Lyso_121 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1032 - O_Lyso_121 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1040 - O_Lyso_121 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1045 - O_Lyso_121 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1054 - O_Lyso_121 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1060 - O_Lyso_121 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1071 - O_Lyso_121 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1085 - O_Lyso_121 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1097 - O_Lyso_121 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1102 - O_Lyso_121 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1105 - O_Lyso_121 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1111 - O_Lyso_121 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1114 - O_Lyso_121 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1121 - O_Lyso_121 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1128 - O_Lyso_121 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1133 - O_Lyso_121 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1136 - O_Lyso_121 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1147 - O_Lyso_121 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1152 - O_Lyso_121 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1161 - O_Lyso_121 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1172 - O_Lyso_121 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1179 - O_Lyso_121 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1187 - O_Lyso_121 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1194 - O_Lyso_121 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1201 - O_Lyso_121 O_Lyso_153 1 0.000000e+00 4.861256e-06 ; 0.360769 -4.861256e-06 2.224750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 938 1206 - O_Lyso_121 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1217 - O_Lyso_121 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1224 - O_Lyso_121 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1228 - O_Lyso_121 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1235 - O_Lyso_121 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1249 - O_Lyso_121 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1254 - O_Lyso_121 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1255 - O_Lyso_121 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1257 - O_Lyso_121 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1262 - O_Lyso_121 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 938 1274 - O_Lyso_121 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1283 - O_Lyso_121 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 938 1284 - N_Lyso_122 CD_Lyso_122 1 0.000000e+00 6.608742e-06 ; 0.370121 -6.608742e-06 1.802707e-01 6.755750e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 939 943 - N_Lyso_122 OE1_Lyso_122 1 0.000000e+00 1.811573e-06 ; 0.332280 -1.811573e-06 4.735793e-02 3.075450e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 939 944 - N_Lyso_122 NE2_Lyso_122 1 0.000000e+00 6.332222e-06 ; 0.368805 -6.332222e-06 1.482867e-02 1.420961e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 939 945 - N_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.677929e-06 ; 0.352479 -3.677929e-06 1.000000e+00 9.999790e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 939 949 - N_Lyso_122 CB_Lyso_123 1 0.000000e+00 5.612213e-06 ; 0.365113 -5.612213e-06 4.887289e-01 2.060985e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 939 950 - N_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.462446e-06 ; 0.340890 -2.462446e-06 2.926627e-03 1.277046e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 939 951 - N_Lyso_122 NE2_Lyso_123 1 0.000000e+00 2.719362e-06 ; 0.343721 -2.719362e-06 8.707500e-06 1.771275e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 939 954 - N_Lyso_122 C_Lyso_123 1 2.134139e-03 1.084709e-05 ; 0.414650 1.049717e-01 2.819385e-01 3.661562e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 939 955 - N_Lyso_122 N_Lyso_124 1 3.770311e-03 1.065444e-05 ; 0.376004 3.335522e-01 9.061545e-01 1.381487e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 939 957 - N_Lyso_122 CA_Lyso_124 1 1.278847e-02 1.276423e-04 ; 0.464012 3.203190e-01 6.820150e-01 3.808100e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 939 958 - N_Lyso_122 CG_Lyso_124 1 0.000000e+00 4.894144e-06 ; 0.360972 -4.894144e-06 1.583300e-04 1.415680e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 939 960 - N_Lyso_122 CD_Lyso_124 1 0.000000e+00 7.279176e-06 ; 0.373113 -7.279176e-06 2.062500e-06 5.270050e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 939 961 - N_Lyso_122 CE_Lyso_124 1 0.000000e+00 7.086820e-06 ; 0.372281 -7.086820e-06 2.915000e-06 3.705875e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 939 962 - N_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.368190e-06 ; 0.339783 -2.368190e-06 3.099500e-05 4.460250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 939 987 - CA_Lyso_122 OE1_Lyso_122 1 0.000000e+00 7.516757e-07 ; 0.308794 -7.516757e-07 9.999918e-01 9.926122e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 940 944 - CA_Lyso_122 NE2_Lyso_122 1 0.000000e+00 6.231119e-06 ; 0.368310 -6.231119e-06 1.000000e+00 9.999927e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 940 945 - CA_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.913762e-05 ; 0.437473 -4.913762e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 950 - CA_Lyso_122 CG_Lyso_123 1 0.000000e+00 4.591121e-05 ; 0.435004 -4.591121e-05 9.738719e-01 8.668272e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 951 - CA_Lyso_122 CD_Lyso_123 1 0.000000e+00 1.219639e-05 ; 0.389511 -1.219639e-05 6.757721e-02 4.915137e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 940 952 - CA_Lyso_122 OE1_Lyso_123 1 1.376536e-03 5.993980e-06 ; 0.404099 7.903138e-02 3.803320e-02 8.179770e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 940 953 - CA_Lyso_122 NE2_Lyso_123 1 0.000000e+00 2.039787e-05 ; 0.406567 -2.039787e-05 2.154530e-02 2.741684e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 940 954 - CA_Lyso_122 C_Lyso_123 1 0.000000e+00 1.290371e-05 ; 0.391345 -1.290371e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 940 955 - CA_Lyso_122 O_Lyso_123 1 0.000000e+00 9.532648e-06 ; 0.381594 -9.532648e-06 5.375000e-07 7.224076e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 940 956 - CA_Lyso_122 N_Lyso_124 1 0.000000e+00 1.982701e-06 ; 0.334789 -1.982701e-06 1.000000e+00 4.024993e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 940 957 - CA_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.028608e-05 ; 0.406381 -2.028608e-05 9.999930e-01 3.807096e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 940 958 - CA_Lyso_122 CB_Lyso_124 1 0.000000e+00 5.051360e-05 ; 0.438481 -5.051360e-05 2.682649e-01 8.769612e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 959 - CA_Lyso_122 CG_Lyso_124 1 6.239782e-03 9.314474e-05 ; 0.496209 1.045010e-01 8.806291e-01 1.154196e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 960 - CA_Lyso_122 CD_Lyso_124 1 0.000000e+00 2.342228e-05 ; 0.411278 -2.342228e-05 6.015091e-02 3.226693e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 961 - CA_Lyso_122 CE_Lyso_124 1 0.000000e+00 3.597556e-05 ; 0.426253 -3.597556e-05 6.562537e-02 3.077243e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 940 962 - CA_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.475363e-05 ; 0.425027 -3.475363e-05 3.401141e-02 2.126409e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 940 963 - CA_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 2.706768e-05 ; 0.416266 -2.706768e-05 1.110000e-06 2.245475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 940 986 - CB_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.049894e-05 ; 0.420427 -3.049894e-05 9.999967e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 941 949 - CB_Lyso_122 CB_Lyso_123 1 0.000000e+00 1.501493e-05 ; 0.396318 -1.501493e-05 9.752534e-01 5.088183e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 941 950 - CB_Lyso_122 CG_Lyso_123 1 3.114894e-03 2.562726e-05 ; 0.449307 9.465084e-02 9.374895e-01 1.488120e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 941 951 - CB_Lyso_122 CD_Lyso_123 1 2.539220e-03 1.620304e-05 ; 0.430675 9.948192e-02 4.128557e-02 5.965835e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 941 952 - CB_Lyso_122 OE1_Lyso_123 1 1.031229e-03 1.892065e-06 ; 0.349889 1.405123e-01 2.816848e-02 1.832880e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 941 953 - CB_Lyso_122 NE2_Lyso_123 1 8.480384e-04 2.565028e-06 ; 0.380288 7.009368e-02 2.064835e-02 5.283755e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 941 954 - CB_Lyso_122 C_Lyso_123 1 0.000000e+00 6.562344e-06 ; 0.369903 -6.562344e-06 1.132587e-03 5.673380e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 941 955 - CB_Lyso_122 N_Lyso_124 1 0.000000e+00 6.320205e-06 ; 0.368746 -6.320205e-06 2.365000e-06 7.498267e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 941 957 - CB_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.829215e-05 ; 0.402892 -1.829215e-05 1.346325e-04 4.150329e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 941 962 - CB_Lyso_122 NZ_Lyso_124 1 0.000000e+00 8.801965e-06 ; 0.379066 -8.801965e-06 2.180325e-04 2.815173e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 941 963 - CG_Lyso_122 O_Lyso_122 1 0.000000e+00 2.559654e-06 ; 0.341991 -2.559654e-06 9.998127e-01 9.683743e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 942 947 - CG_Lyso_122 N_Lyso_123 1 0.000000e+00 1.177627e-05 ; 0.388374 -1.177627e-05 9.999413e-01 9.904950e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 942 948 - CG_Lyso_122 CA_Lyso_123 1 0.000000e+00 5.898545e-05 ; 0.444183 -5.898545e-05 9.749792e-01 8.180746e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 942 949 - CG_Lyso_122 CB_Lyso_123 1 0.000000e+00 3.585750e-05 ; 0.426136 -3.585750e-05 1.791167e-01 1.464282e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 942 950 - CG_Lyso_122 CG_Lyso_123 1 3.903303e-03 3.477191e-05 ; 0.455302 1.095408e-01 5.261319e-01 6.252014e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 942 951 - CG_Lyso_122 CD_Lyso_123 1 1.783946e-03 8.898664e-06 ; 0.413356 8.940846e-02 4.655148e-02 8.182332e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 942 952 - CG_Lyso_122 OE1_Lyso_123 1 7.836960e-04 1.008101e-06 ; 0.329781 1.523111e-01 3.763840e-02 1.946977e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 942 953 - CG_Lyso_122 NE2_Lyso_123 1 8.108644e-04 1.655029e-06 ; 0.356158 9.931868e-02 2.636576e-02 3.822010e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 942 954 - CG_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.625347e-05 ; 0.398944 -1.625347e-05 6.890925e-04 4.484872e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 942 962 - CG_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.308903e-06 ; 0.363427 -5.308903e-06 1.424850e-03 2.612121e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 942 963 - CD_Lyso_122 C_Lyso_122 1 0.000000e+00 4.227089e-07 ; 0.294332 -4.227089e-07 9.662852e-01 6.990231e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 943 946 - CD_Lyso_122 O_Lyso_122 1 0.000000e+00 1.868035e-07 ; 0.274968 -1.868035e-07 1.271580e-01 1.056545e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 943 947 - CD_Lyso_122 N_Lyso_123 1 0.000000e+00 1.109748e-06 ; 0.318984 -1.109748e-06 2.992779e-02 8.320614e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 943 948 - CD_Lyso_122 CA_Lyso_123 1 0.000000e+00 7.615857e-06 ; 0.374521 -7.615857e-06 2.313029e-02 5.484165e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 943 949 - CD_Lyso_122 CB_Lyso_123 1 0.000000e+00 8.636351e-05 ; 0.458523 -8.636351e-05 7.306623e-03 2.746807e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 943 950 - CD_Lyso_122 CG_Lyso_123 1 0.000000e+00 3.465143e-06 ; 0.350733 -3.465143e-06 3.767291e-02 1.292130e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 943 951 - CD_Lyso_122 OE1_Lyso_123 1 6.169662e-04 8.695289e-07 ; 0.334840 1.094407e-01 1.129591e-02 9.220450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 943 953 - CD_Lyso_122 NE2_Lyso_123 1 6.047897e-04 1.137777e-06 ; 0.351352 8.036958e-02 1.091012e-02 2.286160e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 943 954 - CD_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.933181e-06 ; 0.361211 -4.933181e-06 7.266950e-04 3.008152e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 943 962 - CD_Lyso_122 NZ_Lyso_124 1 0.000000e+00 2.005245e-06 ; 0.335105 -2.005245e-06 9.468275e-04 1.949499e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 943 963 -OE1_Lyso_122 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 944 -OE1_Lyso_122 C_Lyso_122 1 0.000000e+00 1.131559e-07 ; 0.263718 -1.131559e-07 7.995522e-02 3.711109e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 944 946 -OE1_Lyso_122 O_Lyso_122 1 0.000000e+00 4.365907e-07 ; 0.295125 -4.365907e-07 8.696561e-02 1.154702e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 944 947 -OE1_Lyso_122 N_Lyso_123 1 0.000000e+00 4.449553e-07 ; 0.295592 -4.449553e-07 1.811342e-02 1.234190e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 944 948 -OE1_Lyso_122 CA_Lyso_123 1 0.000000e+00 1.009871e-06 ; 0.316487 -1.009871e-06 1.856061e-02 9.180765e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 944 949 -OE1_Lyso_122 CB_Lyso_123 1 1.577936e-03 5.471856e-06 ; 0.389052 1.137586e-01 1.228531e-02 8.212000e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 944 950 -OE1_Lyso_122 CG_Lyso_123 1 2.734224e-04 2.474080e-07 ; 0.311002 7.554307e-02 2.114952e-02 4.867855e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 944 951 -OE1_Lyso_122 OE1_Lyso_123 1 7.611363e-04 1.991525e-06 ; 0.371211 7.272422e-02 1.319297e-02 3.207635e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 944 953 -OE1_Lyso_122 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 956 -OE1_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.291517e-06 ; 0.357041 -4.291517e-06 7.635975e-04 1.997755e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 944 962 -OE1_Lyso_122 NZ_Lyso_124 1 0.000000e+00 9.680072e-07 ; 0.315372 -9.680072e-07 2.075010e-03 1.419157e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 944 963 -OE1_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 965 -OE1_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 976 -OE1_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 990 -OE1_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 995 -OE1_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 996 -OE1_Lyso_122 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 998 -OE1_Lyso_122 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1004 -OE1_Lyso_122 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1005 -OE1_Lyso_122 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1007 -OE1_Lyso_122 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1012 -OE1_Lyso_122 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1017 -OE1_Lyso_122 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1024 -OE1_Lyso_122 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1029 -OE1_Lyso_122 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1032 -OE1_Lyso_122 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1040 -OE1_Lyso_122 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1045 -OE1_Lyso_122 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1054 -OE1_Lyso_122 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1060 -OE1_Lyso_122 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1071 -OE1_Lyso_122 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1085 -OE1_Lyso_122 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1097 -OE1_Lyso_122 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1102 -OE1_Lyso_122 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1105 -OE1_Lyso_122 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1111 -OE1_Lyso_122 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1114 -OE1_Lyso_122 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1121 -OE1_Lyso_122 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1128 -OE1_Lyso_122 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1133 -OE1_Lyso_122 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1136 -OE1_Lyso_122 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1147 -OE1_Lyso_122 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1152 -OE1_Lyso_122 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1161 -OE1_Lyso_122 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1172 -OE1_Lyso_122 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1179 -OE1_Lyso_122 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1187 -OE1_Lyso_122 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1194 -OE1_Lyso_122 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1201 -OE1_Lyso_122 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1206 -OE1_Lyso_122 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1217 -OE1_Lyso_122 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1224 -OE1_Lyso_122 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1228 -OE1_Lyso_122 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1235 -OE1_Lyso_122 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1249 -OE1_Lyso_122 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1254 -OE1_Lyso_122 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1255 -OE1_Lyso_122 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1257 -OE1_Lyso_122 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1262 -OE1_Lyso_122 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 944 1274 -OE1_Lyso_122 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1283 -OE1_Lyso_122 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 944 1284 -NE2_Lyso_122 C_Lyso_122 1 0.000000e+00 4.066968e-07 ; 0.293386 -4.066968e-07 1.055674e-01 1.981253e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 945 946 -NE2_Lyso_122 O_Lyso_122 1 0.000000e+00 8.447146e-08 ; 0.257371 -8.447146e-08 3.972792e-02 2.828255e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 945 947 -NE2_Lyso_122 N_Lyso_123 1 0.000000e+00 8.858973e-07 ; 0.313051 -8.858973e-07 9.378722e-03 2.100698e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 945 948 -NE2_Lyso_122 CA_Lyso_123 1 0.000000e+00 4.528316e-06 ; 0.358642 -4.528316e-06 1.510760e-02 2.540822e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 945 949 -NE2_Lyso_122 CB_Lyso_123 1 0.000000e+00 6.597232e-06 ; 0.370067 -6.597232e-06 3.532292e-03 4.664377e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 945 950 -NE2_Lyso_122 CG_Lyso_123 1 0.000000e+00 6.758032e-06 ; 0.370810 -6.758032e-06 1.975213e-02 1.121281e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 945 951 -NE2_Lyso_122 OE1_Lyso_123 1 1.234246e-04 4.756997e-08 ; 0.269767 8.005911e-02 6.379600e-03 1.309070e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 945 953 -NE2_Lyso_122 NE2_Lyso_123 1 5.386744e-04 9.481077e-07 ; 0.347474 7.651295e-02 1.146488e-02 2.589500e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 945 954 -NE2_Lyso_122 C_Lyso_123 1 0.000000e+00 2.903355e-06 ; 0.345601 -2.903355e-06 1.139000e-05 9.573275e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 945 955 -NE2_Lyso_122 CG_Lyso_124 1 0.000000e+00 9.502418e-06 ; 0.381493 -9.502418e-06 1.995250e-05 2.803422e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 945 960 -NE2_Lyso_122 CD_Lyso_124 1 0.000000e+00 1.032426e-05 ; 0.384139 -1.032426e-05 2.647250e-05 3.032229e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 945 961 -NE2_Lyso_122 CE_Lyso_124 1 0.000000e+00 8.943043e-06 ; 0.379569 -8.943043e-06 4.206175e-04 3.622134e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 945 962 -NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 4.046430e-06 ; 0.355295 -4.046430e-06 6.770150e-04 2.754975e-02 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 945 963 - C_Lyso_122 CG_Lyso_123 1 0.000000e+00 1.191231e-05 ; 0.388746 -1.191231e-05 9.999903e-01 9.996562e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 946 951 - C_Lyso_122 CD_Lyso_123 1 0.000000e+00 7.547759e-07 ; 0.308900 -7.547759e-07 1.148700e-01 1.169010e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 946 952 - C_Lyso_122 OE1_Lyso_123 1 3.686450e-04 3.790110e-07 ; 0.317693 8.964064e-02 8.019689e-02 1.403267e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 946 953 - C_Lyso_122 NE2_Lyso_123 1 0.000000e+00 8.362241e-07 ; 0.311549 -8.362241e-07 3.507945e-02 3.349880e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 946 954 - C_Lyso_122 O_Lyso_123 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.124636e-01 9.107477e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 946 956 - C_Lyso_122 N_Lyso_124 1 0.000000e+00 4.648408e-07 ; 0.296671 -4.648408e-07 1.000000e+00 9.301596e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 946 957 - C_Lyso_122 CA_Lyso_124 1 0.000000e+00 4.309667e-06 ; 0.357166 -4.309667e-06 1.000000e+00 7.239650e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 946 958 - C_Lyso_122 CB_Lyso_124 1 2.659512e-03 2.376060e-05 ; 0.455522 7.441949e-02 6.880911e-01 1.618720e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 946 959 - C_Lyso_122 CG_Lyso_124 1 1.859910e-03 9.404639e-06 ; 0.414294 9.195635e-02 9.672273e-01 1.617913e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 946 960 - C_Lyso_122 CD_Lyso_124 1 0.000000e+00 3.914602e-06 ; 0.354316 -3.914602e-06 6.594294e-02 2.306980e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 946 961 - C_Lyso_122 CE_Lyso_124 1 1.572700e-03 8.347641e-06 ; 0.417657 7.407439e-02 5.982400e-02 1.416823e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 946 962 - C_Lyso_122 NZ_Lyso_124 1 0.000000e+00 7.909609e-07 ; 0.310108 -7.909609e-07 1.519615e-02 1.415624e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 946 963 - O_Lyso_122 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 947 - O_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999991e-01 9.999384e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 950 - O_Lyso_122 CG_Lyso_123 1 0.000000e+00 1.445595e-05 ; 0.395067 -1.445595e-05 8.100324e-01 6.454003e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 951 - O_Lyso_122 CD_Lyso_123 1 0.000000e+00 7.652847e-07 ; 0.309256 -7.652847e-07 5.881274e-02 3.375447e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 947 952 - O_Lyso_122 OE1_Lyso_123 1 0.000000e+00 1.254531e-06 ; 0.322260 -1.254531e-06 1.058261e-01 6.427855e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 947 953 - O_Lyso_122 NE2_Lyso_123 1 0.000000e+00 2.865197e-07 ; 0.284946 -2.865197e-07 1.984149e-02 2.069587e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 947 954 - O_Lyso_122 C_Lyso_123 1 0.000000e+00 1.523411e-06 ; 0.327518 -1.523411e-06 1.000000e+00 9.801175e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 947 955 - O_Lyso_122 O_Lyso_123 1 0.000000e+00 5.283238e-05 ; 0.440124 -5.283238e-05 9.965185e-01 8.597514e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 947 956 - O_Lyso_122 N_Lyso_124 1 0.000000e+00 7.378509e-07 ; 0.308317 -7.378509e-07 9.986945e-01 5.863339e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 947 957 - O_Lyso_122 CA_Lyso_124 1 0.000000e+00 5.518595e-06 ; 0.364602 -5.518595e-06 9.579300e-01 4.369286e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 947 958 - O_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.064835e-05 ; 0.385130 -1.064835e-05 4.693962e-01 1.766005e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 959 - O_Lyso_122 CG_Lyso_124 1 5.243909e-04 8.436571e-07 ; 0.342309 8.148624e-02 9.467157e-01 1.941183e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 960 - O_Lyso_122 CD_Lyso_124 1 4.125126e-04 6.043774e-07 ; 0.337012 7.038924e-02 2.106669e-01 5.359911e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 961 - O_Lyso_122 CE_Lyso_124 1 4.358110e-04 5.221405e-07 ; 0.325898 9.093875e-02 2.260300e-01 3.856438e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 947 962 - O_Lyso_122 NZ_Lyso_124 1 0.000000e+00 1.019367e-07 ; 0.261433 -1.019367e-07 7.984796e-02 2.779404e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 947 963 - O_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 965 - O_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 976 - O_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 990 - O_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 995 - O_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 996 - O_Lyso_122 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 998 - O_Lyso_122 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1004 - O_Lyso_122 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1005 - O_Lyso_122 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1007 - O_Lyso_122 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1012 - O_Lyso_122 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1017 - O_Lyso_122 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1024 - O_Lyso_122 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1029 - O_Lyso_122 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1032 - O_Lyso_122 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1040 - O_Lyso_122 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1045 - O_Lyso_122 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1054 - O_Lyso_122 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1060 - O_Lyso_122 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1071 - O_Lyso_122 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1085 - O_Lyso_122 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1097 - O_Lyso_122 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1102 - O_Lyso_122 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1105 - O_Lyso_122 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1111 - O_Lyso_122 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1114 - O_Lyso_122 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1121 - O_Lyso_122 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1128 - O_Lyso_122 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1133 - O_Lyso_122 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1136 - O_Lyso_122 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1147 - O_Lyso_122 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1152 - O_Lyso_122 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1161 - O_Lyso_122 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1172 - O_Lyso_122 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1179 - O_Lyso_122 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1187 - O_Lyso_122 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1194 - O_Lyso_122 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1201 - O_Lyso_122 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1206 - O_Lyso_122 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1217 - O_Lyso_122 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1224 - O_Lyso_122 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1228 - O_Lyso_122 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1235 - O_Lyso_122 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1249 - O_Lyso_122 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1254 - O_Lyso_122 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1255 - O_Lyso_122 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1257 - O_Lyso_122 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1262 - O_Lyso_122 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 947 1274 - O_Lyso_122 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1283 - O_Lyso_122 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 947 1284 - N_Lyso_123 CD_Lyso_123 1 0.000000e+00 1.783707e-06 ; 0.331851 -1.783707e-06 9.658105e-01 6.840934e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 948 952 - N_Lyso_123 OE1_Lyso_123 1 0.000000e+00 8.882740e-07 ; 0.313121 -8.882740e-07 1.035506e-01 3.009317e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 948 953 - N_Lyso_123 NE2_Lyso_123 1 0.000000e+00 9.493121e-07 ; 0.314860 -9.493121e-07 8.538612e-02 1.451153e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 948 954 - N_Lyso_123 CA_Lyso_124 1 0.000000e+00 3.787484e-06 ; 0.353343 -3.787484e-06 9.999961e-01 9.998066e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 948 958 - N_Lyso_123 CB_Lyso_124 1 0.000000e+00 6.106835e-06 ; 0.367692 -6.106835e-06 3.436259e-01 1.909544e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 959 - N_Lyso_123 CG_Lyso_124 1 2.387646e-03 1.653032e-05 ; 0.436568 8.621814e-02 5.615604e-01 1.050225e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 960 - N_Lyso_123 CD_Lyso_124 1 0.000000e+00 6.500579e-06 ; 0.369612 -6.500579e-06 2.535671e-02 7.443140e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 961 - N_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.729568e-06 ; 0.352889 -3.729568e-06 2.596627e-03 2.858817e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 962 - N_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.764479e-06 ; 0.331552 -1.764479e-06 1.021297e-03 3.153055e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 948 963 - N_Lyso_123 C_Lyso_124 1 0.000000e+00 1.124496e-06 ; 0.319335 -1.124496e-06 3.979550e-04 3.717870e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 948 964 - N_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.219604e-05 ; 0.389510 -1.219604e-05 2.478000e-05 1.398662e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 948 967 - N_Lyso_123 CB_Lyso_125 1 0.000000e+00 6.060631e-06 ; 0.367460 -6.060631e-06 1.845750e-05 1.653825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 968 - N_Lyso_123 CG_Lyso_125 1 2.449108e-03 1.920426e-05 ; 0.445723 7.808337e-02 6.139150e-03 8.852500e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 948 969 - CA_Lyso_123 OE1_Lyso_123 1 0.000000e+00 9.054121e-07 ; 0.313620 -9.054121e-07 9.999844e-01 9.932372e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 949 953 - CA_Lyso_123 NE2_Lyso_123 1 0.000000e+00 5.395866e-06 ; 0.363919 -5.395866e-06 9.999977e-01 9.999997e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 949 954 - CA_Lyso_123 CB_Lyso_124 1 0.000000e+00 2.371837e-05 ; 0.411709 -2.371837e-05 9.999964e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 959 - CA_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.588185e-05 ; 0.398176 -1.588185e-05 9.999757e-01 8.740268e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 960 - CA_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.911789e-05 ; 0.404377 -1.911789e-05 7.111804e-01 2.918073e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 961 - CA_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.691644e-05 ; 0.400276 -1.691644e-05 1.397087e-01 7.209394e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 962 - CA_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.181972e-05 ; 0.388494 -1.181972e-05 1.624547e-02 3.357969e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 949 963 - CA_Lyso_123 C_Lyso_124 1 0.000000e+00 1.283024e-05 ; 0.391159 -1.283024e-05 1.000000e+00 9.999965e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 949 964 - CA_Lyso_123 O_Lyso_124 1 0.000000e+00 4.352361e-06 ; 0.357460 -4.352361e-06 2.079847e-03 7.111383e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 949 965 - CA_Lyso_123 N_Lyso_125 1 0.000000e+00 3.421874e-06 ; 0.350366 -3.421874e-06 9.999962e-01 4.167606e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 949 966 - CA_Lyso_123 CA_Lyso_125 1 0.000000e+00 2.646178e-05 ; 0.415481 -2.646178e-05 9.999992e-01 3.949273e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 949 967 - CA_Lyso_123 CB_Lyso_125 1 5.540936e-03 6.508111e-05 ; 0.476773 1.179373e-01 9.977283e-01 1.006999e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 968 - CA_Lyso_123 CG_Lyso_125 1 2.575689e-03 1.510102e-05 ; 0.424638 1.098299e-01 9.690354e-01 1.145048e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 969 - CA_Lyso_123 CD_Lyso_125 1 5.155363e-03 3.867891e-05 ; 0.442455 1.717846e-01 9.132081e-01 3.234779e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 949 970 - CA_Lyso_123 NE_Lyso_125 1 4.352995e-03 3.317931e-05 ; 0.443622 1.427740e-01 8.211559e-02 5.113242e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 949 971 - CA_Lyso_123 CZ_Lyso_125 1 4.474431e-03 5.042935e-05 ; 0.473505 9.925042e-02 5.686133e-02 8.253630e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 949 972 - CA_Lyso_123 NH1_Lyso_125 1 2.283498e-03 1.489338e-05 ; 0.432247 8.752818e-02 3.634233e-02 6.625755e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 949 973 - CA_Lyso_123 NH2_Lyso_125 1 2.283498e-03 1.489338e-05 ; 0.432247 8.752818e-02 3.634233e-02 6.625755e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 949 974 - CB_Lyso_123 CA_Lyso_124 1 0.000000e+00 6.090535e-05 ; 0.445370 -6.090535e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 950 958 - CB_Lyso_123 CB_Lyso_124 1 0.000000e+00 2.993435e-05 ; 0.419773 -2.993435e-05 5.071347e-01 5.045025e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 959 - CB_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.624718e-04 ; 0.483316 -1.624718e-04 2.611057e-02 1.341073e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 960 - CB_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.070857e-04 ; 0.466814 -1.070857e-04 6.412795e-03 2.011438e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 961 - CB_Lyso_123 CE_Lyso_124 1 0.000000e+00 9.602453e-06 ; 0.381826 -9.602453e-06 7.475400e-04 1.034255e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 962 - CB_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.041344e-05 ; 0.384414 -1.041344e-05 1.247075e-04 7.740452e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 950 963 - CB_Lyso_123 C_Lyso_124 1 0.000000e+00 1.023987e-05 ; 0.383876 -1.023987e-05 7.425748e-01 5.880926e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 950 964 - CB_Lyso_123 N_Lyso_125 1 2.311375e-03 1.143108e-05 ; 0.412765 1.168405e-01 9.030473e-01 9.310859e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 950 966 - CB_Lyso_123 CA_Lyso_125 1 5.467691e-03 7.126890e-05 ; 0.485120 1.048692e-01 9.716529e-01 1.264412e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 950 967 - CB_Lyso_123 CB_Lyso_125 1 3.396354e-03 2.027288e-05 ; 0.425909 1.422494e-01 9.835709e-01 6.187379e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 968 - CB_Lyso_123 CG_Lyso_125 1 1.123388e-03 2.363274e-06 ; 0.357957 1.335013e-01 9.755535e-01 7.274938e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 969 - CB_Lyso_123 CD_Lyso_125 1 9.569536e-04 1.342698e-06 ; 0.334591 1.705074e-01 9.559638e-01 3.471383e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 950 970 - CB_Lyso_123 NE_Lyso_125 1 1.713577e-03 3.885047e-06 ; 0.362451 1.889518e-01 4.361134e-01 1.106363e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 950 971 - CB_Lyso_123 CZ_Lyso_125 1 1.841400e-03 5.556237e-06 ; 0.380136 1.525652e-01 2.576853e-01 1.326395e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 950 972 - CB_Lyso_123 NH1_Lyso_125 1 8.486722e-04 1.183161e-06 ; 0.334234 1.521865e-01 2.153447e-01 1.116647e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 950 973 - CB_Lyso_123 NH2_Lyso_125 1 8.486722e-04 1.183161e-06 ; 0.334234 1.521865e-01 2.153447e-01 1.116647e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 950 974 - CG_Lyso_123 O_Lyso_123 1 0.000000e+00 5.310078e-06 ; 0.363434 -5.310078e-06 9.999949e-01 9.700243e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 951 956 - CG_Lyso_123 N_Lyso_124 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.415835e-01 9.930048e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 951 957 - CG_Lyso_123 CA_Lyso_124 1 0.000000e+00 4.210970e-04 ; 0.523237 -4.210970e-04 7.060240e-02 8.227305e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 951 958 - CG_Lyso_123 CB_Lyso_124 1 0.000000e+00 2.294011e-05 ; 0.410566 -2.294011e-05 2.131000e-05 1.388846e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 959 - CG_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.030066e-05 ; 0.406405 -2.030066e-05 5.626750e-05 5.712425e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 960 - CG_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.514734e-05 ; 0.396608 -1.514734e-05 8.961000e-05 1.567554e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 961 - CG_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.591462e-05 ; 0.398244 -1.591462e-05 4.619250e-05 1.082265e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 962 - CG_Lyso_123 NZ_Lyso_124 1 0.000000e+00 8.364075e-06 ; 0.377458 -8.364075e-06 4.264750e-05 7.409870e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 951 963 - CG_Lyso_123 C_Lyso_124 1 0.000000e+00 6.958640e-06 ; 0.371715 -6.958640e-06 7.094550e-04 2.668372e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 951 964 - CG_Lyso_123 N_Lyso_125 1 0.000000e+00 2.556430e-06 ; 0.341955 -2.556430e-06 3.190610e-03 4.840064e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 951 966 - CG_Lyso_123 CA_Lyso_125 1 0.000000e+00 2.256049e-04 ; 0.496721 -2.256049e-04 1.864532e-02 1.114445e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 951 967 - CG_Lyso_123 CB_Lyso_125 1 0.000000e+00 4.761583e-05 ; 0.436328 -4.761583e-05 8.377024e-02 5.887057e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 968 - CG_Lyso_123 CG_Lyso_125 1 3.457007e-03 2.342494e-05 ; 0.435007 1.275446e-01 7.583527e-01 6.349719e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 969 - CG_Lyso_123 CD_Lyso_125 1 2.327243e-03 9.102756e-06 ; 0.396937 1.487478e-01 7.895915e-01 4.377477e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 951 970 - CG_Lyso_123 NE_Lyso_125 1 1.007202e-03 2.531607e-06 ; 0.368734 1.001791e-01 9.436380e-02 1.345212e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 951 971 - CG_Lyso_123 CZ_Lyso_125 1 1.670245e-03 5.874652e-06 ; 0.389972 1.187185e-01 1.235755e-01 1.228435e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 951 972 - CG_Lyso_123 NH1_Lyso_125 1 1.577006e-03 4.118484e-06 ; 0.371094 1.509626e-01 1.927350e-01 1.023477e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 951 973 - CG_Lyso_123 NH2_Lyso_125 1 1.577006e-03 4.118484e-06 ; 0.371094 1.509626e-01 1.927350e-01 1.023477e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 951 974 - CD_Lyso_123 C_Lyso_123 1 0.000000e+00 5.482895e-06 ; 0.364405 -5.482895e-06 2.779028e-01 7.002646e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 952 955 - CD_Lyso_123 O_Lyso_123 1 0.000000e+00 4.644525e-07 ; 0.296651 -4.644525e-07 5.799043e-02 1.069561e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 952 956 - CD_Lyso_123 N_Lyso_124 1 0.000000e+00 2.058561e-06 ; 0.335838 -2.058561e-06 2.795500e-05 8.717884e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 952 957 - CD_Lyso_123 CA_Lyso_124 1 0.000000e+00 1.869699e-05 ; 0.403628 -1.869699e-05 6.760000e-06 5.528600e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 952 958 - CD_Lyso_123 CA_Lyso_125 1 0.000000e+00 7.873967e-06 ; 0.375563 -7.873967e-06 4.001600e-04 1.217009e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 952 967 - CD_Lyso_123 CB_Lyso_125 1 0.000000e+00 1.440754e-05 ; 0.394956 -1.440754e-05 1.038618e-02 1.622235e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 952 968 - CD_Lyso_123 CG_Lyso_125 1 2.536177e-03 1.120179e-05 ; 0.405059 1.435529e-01 3.646869e-01 2.236726e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 952 969 - CD_Lyso_123 CD_Lyso_125 1 1.440939e-03 2.937523e-06 ; 0.356087 1.767054e-01 6.862413e-01 2.209002e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 952 970 - CD_Lyso_123 NE_Lyso_125 1 1.010186e-03 1.758536e-06 ; 0.346837 1.450746e-01 1.379550e-01 8.214472e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 952 971 - CD_Lyso_123 CZ_Lyso_125 1 1.817938e-03 4.354030e-06 ; 0.365779 1.897609e-01 3.896705e-01 9.731110e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 952 972 - CD_Lyso_123 NH1_Lyso_125 1 7.313363e-04 7.988631e-07 ; 0.320917 1.673794e-01 2.989227e-01 1.153550e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 952 973 - CD_Lyso_123 NH2_Lyso_125 1 7.313363e-04 7.988631e-07 ; 0.320917 1.673794e-01 2.989227e-01 1.153550e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 952 974 -OE1_Lyso_123 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 953 -OE1_Lyso_123 C_Lyso_123 1 0.000000e+00 1.066898e-06 ; 0.317939 -1.066898e-06 6.572673e-02 4.090508e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 953 955 -OE1_Lyso_123 O_Lyso_123 1 0.000000e+00 2.032493e-06 ; 0.335482 -2.032493e-06 1.229107e-01 1.173756e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 953 956 -OE1_Lyso_123 N_Lyso_124 1 0.000000e+00 1.030541e-06 ; 0.317022 -1.030541e-06 6.000000e-08 1.425004e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 953 957 -OE1_Lyso_123 CD_Lyso_124 1 0.000000e+00 3.012985e-06 ; 0.346670 -3.012985e-06 5.105000e-05 7.150750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 953 961 -OE1_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.212844e-06 ; 0.348531 -3.212844e-06 4.812000e-05 2.441870e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 953 962 -OE1_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.207285e-06 ; 0.321231 -1.207285e-06 8.226000e-05 1.728865e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 953 963 -OE1_Lyso_123 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 965 -OE1_Lyso_123 CA_Lyso_125 1 0.000000e+00 2.216513e-06 ; 0.337914 -2.216513e-06 2.443050e-04 5.406815e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 953 967 -OE1_Lyso_123 CB_Lyso_125 1 0.000000e+00 2.713905e-06 ; 0.343663 -2.713905e-06 1.765706e-02 8.115407e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 953 968 -OE1_Lyso_123 CG_Lyso_125 1 2.310291e-03 7.220657e-06 ; 0.382371 1.847977e-01 4.699330e-01 1.292454e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 953 969 -OE1_Lyso_123 CD_Lyso_125 1 4.140173e-04 2.153756e-07 ; 0.283594 1.989667e-01 6.691501e-01 1.397158e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 953 970 -OE1_Lyso_123 NE_Lyso_125 1 3.206559e-04 1.167973e-07 ; 0.267238 2.200826e-01 4.484660e-01 6.210507e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 953 971 -OE1_Lyso_123 CZ_Lyso_125 1 7.667634e-04 7.655243e-07 ; 0.316143 1.920011e-01 5.206673e-01 1.244820e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 953 972 -OE1_Lyso_123 NH1_Lyso_125 1 1.367901e-04 2.896860e-08 ; 0.244144 1.614812e-01 2.987963e-01 1.293192e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 953 973 -OE1_Lyso_123 NH2_Lyso_125 1 1.367901e-04 2.896860e-08 ; 0.244144 1.614812e-01 2.987963e-01 1.293192e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 953 974 -OE1_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 976 -OE1_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 990 -OE1_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 995 -OE1_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 996 -OE1_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 998 -OE1_Lyso_123 CD_Lyso_128 1 0.000000e+00 1.586298e-06 ; 0.328624 -1.586298e-06 3.105000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 953 1003 -OE1_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1004 -OE1_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1005 -OE1_Lyso_123 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1007 -OE1_Lyso_123 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1012 -OE1_Lyso_123 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1017 -OE1_Lyso_123 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1024 -OE1_Lyso_123 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1029 -OE1_Lyso_123 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1032 -OE1_Lyso_123 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1040 -OE1_Lyso_123 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1045 -OE1_Lyso_123 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1054 -OE1_Lyso_123 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1060 -OE1_Lyso_123 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1071 -OE1_Lyso_123 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1085 -OE1_Lyso_123 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1097 -OE1_Lyso_123 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1102 -OE1_Lyso_123 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1105 -OE1_Lyso_123 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1111 -OE1_Lyso_123 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1114 -OE1_Lyso_123 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1121 -OE1_Lyso_123 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1128 -OE1_Lyso_123 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1133 -OE1_Lyso_123 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1136 -OE1_Lyso_123 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1147 -OE1_Lyso_123 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1152 -OE1_Lyso_123 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1161 -OE1_Lyso_123 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1172 -OE1_Lyso_123 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1179 -OE1_Lyso_123 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1187 -OE1_Lyso_123 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1194 -OE1_Lyso_123 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1201 -OE1_Lyso_123 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1206 -OE1_Lyso_123 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1217 -OE1_Lyso_123 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1224 -OE1_Lyso_123 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1228 -OE1_Lyso_123 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1235 -OE1_Lyso_123 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1249 -OE1_Lyso_123 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1254 -OE1_Lyso_123 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1255 -OE1_Lyso_123 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1257 -OE1_Lyso_123 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1262 -OE1_Lyso_123 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 953 1274 -OE1_Lyso_123 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1283 -OE1_Lyso_123 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 953 1284 -NE2_Lyso_123 C_Lyso_123 1 0.000000e+00 5.457848e-06 ; 0.364266 -5.457848e-06 4.361776e-02 2.083188e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 954 955 -NE2_Lyso_123 O_Lyso_123 1 0.000000e+00 3.697064e-07 ; 0.291064 -3.697064e-07 1.601082e-02 3.548072e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 954 956 -NE2_Lyso_123 N_Lyso_124 1 0.000000e+00 1.928749e-06 ; 0.334020 -1.928749e-06 3.243000e-05 2.295718e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 954 957 -NE2_Lyso_123 CA_Lyso_124 1 0.000000e+00 1.420061e-05 ; 0.394481 -1.420061e-05 4.614250e-05 2.625182e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 954 958 -NE2_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.192795e-05 ; 0.388789 -1.192795e-05 1.410250e-05 4.871617e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 954 961 -NE2_Lyso_123 N_Lyso_125 1 0.000000e+00 2.563636e-06 ; 0.342036 -2.563636e-06 2.549250e-05 2.619295e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 954 966 -NE2_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.334817e-05 ; 0.392451 -1.334817e-05 1.113500e-04 2.070928e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 954 967 -NE2_Lyso_123 CB_Lyso_125 1 0.000000e+00 4.328391e-06 ; 0.357295 -4.328391e-06 3.239222e-03 2.183428e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 954 968 -NE2_Lyso_123 CG_Lyso_125 1 0.000000e+00 1.736788e-05 ; 0.401155 -1.736788e-05 5.721628e-02 3.027190e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 954 969 -NE2_Lyso_123 CD_Lyso_125 1 8.865192e-04 1.604393e-06 ; 0.349090 1.224632e-01 3.325400e-01 3.073545e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 954 970 -NE2_Lyso_123 NE_Lyso_125 1 3.779879e-04 4.250360e-07 ; 0.322471 8.403689e-02 6.943174e-02 1.354767e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 954 971 -NE2_Lyso_123 CZ_Lyso_125 1 3.842553e-04 3.728144e-07 ; 0.314639 9.901181e-02 1.140429e-01 1.663073e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 954 972 -NE2_Lyso_123 NH1_Lyso_125 1 4.337047e-04 3.409378e-07 ; 0.303795 1.379282e-01 2.456037e-01 1.680459e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 954 973 -NE2_Lyso_123 NH2_Lyso_125 1 4.337047e-04 3.409378e-07 ; 0.303795 1.379282e-01 2.456037e-01 1.680459e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 954 974 - C_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.695655e-06 ; 0.343470 -2.695655e-06 1.000000e+00 9.995289e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 960 - C_Lyso_123 CD_Lyso_124 1 0.000000e+00 3.960980e-06 ; 0.354664 -3.960980e-06 9.855561e-01 4.014504e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 961 - C_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.867411e-06 ; 0.333122 -1.867411e-06 1.437413e-01 7.722631e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 962 - C_Lyso_123 NZ_Lyso_124 1 0.000000e+00 6.461304e-06 ; 0.369425 -6.461304e-06 7.230780e-03 1.655334e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 955 963 - C_Lyso_123 O_Lyso_124 1 0.000000e+00 8.894044e-06 ; 0.379395 -8.894044e-06 9.920924e-01 9.022032e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 955 965 - C_Lyso_123 N_Lyso_125 1 0.000000e+00 5.940325e-07 ; 0.302797 -5.940325e-07 9.999967e-01 9.396960e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 955 966 - C_Lyso_123 CA_Lyso_125 1 0.000000e+00 3.962777e-06 ; 0.354677 -3.962777e-06 9.999938e-01 7.377086e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 955 967 - C_Lyso_123 CB_Lyso_125 1 1.887253e-03 9.616146e-06 ; 0.414822 9.259747e-02 9.992908e-01 1.650837e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 968 - C_Lyso_123 CG_Lyso_125 1 9.364237e-04 2.323905e-06 ; 0.367952 9.433359e-02 9.675849e-01 1.545396e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 969 - C_Lyso_123 CD_Lyso_125 1 3.889674e-03 2.096516e-05 ; 0.418727 1.804132e-01 8.246506e-01 2.469882e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 955 970 - C_Lyso_123 NE_Lyso_125 1 9.608339e-04 2.477337e-06 ; 0.370302 9.316475e-02 1.805596e-02 2.950137e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 955 971 - C_Lyso_123 CZ_Lyso_125 1 0.000000e+00 3.586127e-05 ; 0.426140 -3.586127e-05 8.289987e-03 2.863590e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 955 972 - C_Lyso_123 NH1_Lyso_125 1 0.000000e+00 1.106910e-05 ; 0.386375 -1.106910e-05 5.968617e-03 2.954965e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 955 973 - C_Lyso_123 NH2_Lyso_125 1 0.000000e+00 1.106910e-05 ; 0.386375 -1.106910e-05 5.968617e-03 2.954965e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 955 974 - C_Lyso_123 CH2_Lyso_126 1 0.000000e+00 4.712952e-06 ; 0.359839 -4.712952e-06 6.200000e-06 7.746525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 955 988 - O_Lyso_123 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 956 - O_Lyso_123 CB_Lyso_124 1 0.000000e+00 1.308301e-06 ; 0.323389 -1.308301e-06 1.000000e+00 9.999445e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 959 - O_Lyso_123 CG_Lyso_124 1 0.000000e+00 3.112508e-06 ; 0.347610 -3.112508e-06 9.999121e-01 6.409420e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 960 - O_Lyso_123 CD_Lyso_124 1 0.000000e+00 9.673675e-06 ; 0.382061 -9.673675e-06 2.738039e-01 1.418469e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 961 - O_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.548949e-06 ; 0.327972 -1.548949e-06 4.775267e-02 3.687527e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 962 - O_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.058818e-06 ; 0.317737 -1.058818e-06 2.067457e-03 1.027817e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 956 963 - O_Lyso_123 C_Lyso_124 1 0.000000e+00 6.445280e-07 ; 0.304862 -6.445280e-07 1.000000e+00 9.778789e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 956 964 - O_Lyso_123 O_Lyso_124 1 0.000000e+00 8.327295e-06 ; 0.377319 -8.327295e-06 9.999999e-01 8.619760e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 956 965 - O_Lyso_123 N_Lyso_125 1 0.000000e+00 9.279984e-07 ; 0.314265 -9.279984e-07 9.997150e-01 5.865277e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 956 966 - O_Lyso_123 CA_Lyso_125 1 0.000000e+00 3.988975e-06 ; 0.354872 -3.988975e-06 9.963297e-01 4.402802e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 956 967 - O_Lyso_123 CB_Lyso_125 1 1.133876e-03 3.891470e-06 ; 0.388381 8.259565e-02 8.648747e-01 1.735526e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 968 - O_Lyso_123 CG_Lyso_125 1 3.774750e-04 4.088314e-07 ; 0.320462 8.713087e-02 9.666631e-01 1.776041e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 969 - O_Lyso_123 CD_Lyso_125 1 7.478922e-04 1.069831e-06 ; 0.335670 1.307082e-01 7.691254e-01 6.055692e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 956 970 - O_Lyso_123 NE_Lyso_125 1 0.000000e+00 1.377615e-07 ; 0.268078 -1.377615e-07 4.135385e-02 1.271884e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 956 971 - O_Lyso_123 CZ_Lyso_125 1 0.000000e+00 4.650207e-07 ; 0.296681 -4.650207e-07 2.168847e-02 9.100230e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 956 972 - O_Lyso_123 NH1_Lyso_125 1 0.000000e+00 4.295649e-07 ; 0.294726 -4.295649e-07 1.123872e-02 5.338525e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 956 973 - O_Lyso_123 NH2_Lyso_125 1 0.000000e+00 4.295649e-07 ; 0.294726 -4.295649e-07 1.123872e-02 5.338525e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 956 974 - O_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 976 - O_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 990 - O_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 995 - O_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 996 - O_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 998 - O_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1004 - O_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1005 - O_Lyso_123 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1007 - O_Lyso_123 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1012 - O_Lyso_123 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1017 - O_Lyso_123 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1024 - O_Lyso_123 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1029 - O_Lyso_123 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1032 - O_Lyso_123 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1040 - O_Lyso_123 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1045 - O_Lyso_123 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1054 - O_Lyso_123 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1060 - O_Lyso_123 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1071 - O_Lyso_123 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1085 - O_Lyso_123 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1097 - O_Lyso_123 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1102 - O_Lyso_123 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1105 - O_Lyso_123 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1111 - O_Lyso_123 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1114 - O_Lyso_123 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1121 - O_Lyso_123 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1128 - O_Lyso_123 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1133 - O_Lyso_123 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1136 - O_Lyso_123 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1147 - O_Lyso_123 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1152 - O_Lyso_123 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1161 - O_Lyso_123 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1172 - O_Lyso_123 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1179 - O_Lyso_123 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1187 - O_Lyso_123 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1194 - O_Lyso_123 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1201 - O_Lyso_123 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1206 - O_Lyso_123 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1217 - O_Lyso_123 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1224 - O_Lyso_123 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1228 - O_Lyso_123 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1235 - O_Lyso_123 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1249 - O_Lyso_123 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1254 - O_Lyso_123 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1255 - O_Lyso_123 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1257 - O_Lyso_123 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1262 - O_Lyso_123 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 956 1274 - O_Lyso_123 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1283 - O_Lyso_123 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 956 1284 - N_Lyso_124 CD_Lyso_124 1 0.000000e+00 4.041858e-06 ; 0.355262 -4.041858e-06 9.999704e-01 9.491905e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 957 961 - N_Lyso_124 CE_Lyso_124 1 0.000000e+00 5.341019e-06 ; 0.363610 -5.341019e-06 1.824505e-01 2.710552e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 957 962 - N_Lyso_124 NZ_Lyso_124 1 0.000000e+00 7.693775e-07 ; 0.309394 -7.693775e-07 3.645217e-03 4.160174e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 957 963 - N_Lyso_124 CA_Lyso_125 1 0.000000e+00 3.985620e-06 ; 0.354847 -3.985620e-06 1.000000e+00 9.999723e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 957 967 - N_Lyso_124 CB_Lyso_125 1 1.869011e-03 1.102962e-05 ; 0.425100 7.917775e-02 9.660929e-01 2.071863e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 957 968 - N_Lyso_124 CG_Lyso_125 1 2.121149e-03 1.045788e-05 ; 0.412552 1.075570e-01 9.036972e-01 1.116096e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 957 969 - N_Lyso_124 CD_Lyso_125 1 2.473321e-03 1.632169e-05 ; 0.433093 9.369922e-02 3.566779e-02 5.767455e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 957 970 - N_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.027225e-06 ; 0.316936 -1.027225e-06 4.268750e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 957 971 - N_Lyso_124 CZ_Lyso_125 1 0.000000e+00 2.354013e-06 ; 0.339613 -2.354013e-06 3.298250e-05 3.381400e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 972 - N_Lyso_124 NH1_Lyso_125 1 0.000000e+00 1.248971e-06 ; 0.322141 -1.248971e-06 7.996250e-05 5.575800e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 957 973 - N_Lyso_124 NH2_Lyso_125 1 0.000000e+00 1.248971e-06 ; 0.322141 -1.248971e-06 7.996250e-05 5.575800e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 957 974 - N_Lyso_124 C_Lyso_125 1 0.000000e+00 1.625824e-06 ; 0.329298 -1.625824e-06 5.080750e-05 4.300025e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 975 - N_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.556033e-06 ; 0.328096 -1.556033e-06 1.090255e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 982 - N_Lyso_124 NE1_Lyso_126 1 0.000000e+00 1.610803e-06 ; 0.329044 -1.610803e-06 1.078200e-04 1.546425e-03 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 957 983 - N_Lyso_124 CE2_Lyso_126 1 3.098190e-03 1.549999e-05 ; 0.413559 1.548192e-01 2.729883e-02 2.182625e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 984 - N_Lyso_124 CE3_Lyso_126 1 3.901157e-03 1.888756e-05 ; 0.411305 2.014424e-01 6.758935e-02 2.501525e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 985 - N_Lyso_124 CZ2_Lyso_126 1 4.824733e-03 2.076350e-05 ; 0.403309 2.802761e-01 3.130621e-01 5.047600e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 986 - N_Lyso_124 CZ3_Lyso_126 1 4.565013e-03 1.715575e-05 ; 0.394301 3.036786e-01 4.934747e-01 5.495000e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 987 - N_Lyso_124 CH2_Lyso_126 1 4.399555e-03 1.529109e-05 ; 0.389199 3.164602e-01 6.327120e-01 3.732900e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 957 988 - CA_Lyso_124 CE_Lyso_124 1 0.000000e+00 9.939359e-05 ; 0.463924 -9.939359e-05 9.999937e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 958 962 - CA_Lyso_124 NZ_Lyso_124 1 0.000000e+00 5.372483e-05 ; 0.440739 -5.372483e-05 3.551211e-01 6.146954e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 958 963 - CA_Lyso_124 CB_Lyso_125 1 0.000000e+00 4.335942e-05 ; 0.432936 -4.335942e-05 9.999991e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 958 968 - CA_Lyso_124 CG_Lyso_125 1 0.000000e+00 2.763734e-05 ; 0.416989 -2.763734e-05 9.860366e-01 8.588538e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 958 969 - CA_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.100746e-05 ; 0.430929 -4.100746e-05 4.782763e-01 2.915585e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 958 970 - CA_Lyso_124 NE_Lyso_125 1 0.000000e+00 5.836028e-06 ; 0.366305 -5.836028e-06 8.204045e-03 1.142931e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 958 971 - CA_Lyso_124 CZ_Lyso_125 1 0.000000e+00 6.594036e-06 ; 0.370052 -6.594036e-06 6.174347e-03 6.554725e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 972 - CA_Lyso_124 NH1_Lyso_125 1 0.000000e+00 7.658485e-06 ; 0.374696 -7.658485e-06 4.825912e-03 5.190707e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 958 973 - CA_Lyso_124 NH2_Lyso_125 1 0.000000e+00 7.658485e-06 ; 0.374696 -7.658485e-06 4.825912e-03 5.190707e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 958 974 - CA_Lyso_124 C_Lyso_125 1 0.000000e+00 1.485764e-05 ; 0.395970 -1.485764e-05 9.999946e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 975 - CA_Lyso_124 O_Lyso_125 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 8.462882e-03 7.432572e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 958 976 - CA_Lyso_124 N_Lyso_126 1 0.000000e+00 5.822485e-06 ; 0.366234 -5.822485e-06 9.996820e-01 3.789448e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 958 977 - CA_Lyso_124 CA_Lyso_126 1 0.000000e+00 3.236583e-05 ; 0.422513 -3.236583e-05 9.999242e-01 3.561853e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 958 978 - CA_Lyso_124 CB_Lyso_126 1 8.951217e-03 1.765398e-04 ; 0.519789 1.134649e-01 8.089663e-01 8.906702e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 958 979 - CA_Lyso_124 CG_Lyso_126 1 5.932370e-03 3.963152e-05 ; 0.433979 2.220014e-01 9.975322e-01 1.330823e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 980 - CA_Lyso_124 CD1_Lyso_126 1 3.463164e-03 2.328845e-05 ; 0.434455 1.287495e-01 9.704692e-01 7.937601e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 981 - CA_Lyso_124 CD2_Lyso_126 1 1.918502e-03 4.344270e-06 ; 0.362376 2.118106e-01 1.000000e+00 1.626503e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 982 - CA_Lyso_124 NE1_Lyso_126 1 1.761394e-03 5.028079e-06 ; 0.376638 1.542591e-01 9.981407e-01 4.971305e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 958 983 - CA_Lyso_124 CE2_Lyso_126 1 1.044473e-03 1.418128e-06 ; 0.332764 1.923175e-01 9.999465e-01 2.376027e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 984 - CA_Lyso_124 CE3_Lyso_126 1 1.676986e-03 3.596494e-06 ; 0.359108 1.954878e-01 9.995978e-01 2.233193e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 985 - CA_Lyso_124 CZ2_Lyso_126 1 8.818703e-04 8.798796e-07 ; 0.316109 2.209664e-01 9.999548e-01 1.361177e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 986 - CA_Lyso_124 CZ3_Lyso_126 1 1.177075e-03 1.685022e-06 ; 0.335712 2.055620e-01 9.988613e-01 1.834549e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 987 - CA_Lyso_124 CH2_Lyso_126 1 9.796021e-04 1.033095e-06 ; 0.319042 2.322198e-01 9.999528e-01 1.093650e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 958 988 - CB_Lyso_124 NZ_Lyso_124 1 0.000000e+00 2.856418e-05 ; 0.418137 -2.856418e-05 9.997390e-01 9.989468e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 959 963 - CB_Lyso_124 CA_Lyso_125 1 0.000000e+00 8.988342e-05 ; 0.460052 -8.988342e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 959 967 - CB_Lyso_124 CB_Lyso_125 1 0.000000e+00 2.506103e-04 ; 0.501091 -2.506103e-04 1.368635e-02 5.305102e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 959 968 - CB_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.317957e-05 ; 0.452237 -7.317957e-05 1.823161e-01 1.541741e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 959 969 - CB_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.086430e-05 ; 0.430803 -4.086430e-05 2.396941e-02 3.081146e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 959 970 - CB_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.035205e-06 ; 0.355213 -4.035205e-06 1.695515e-03 3.234482e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 959 971 - CB_Lyso_124 C_Lyso_125 1 0.000000e+00 1.175211e-05 ; 0.388308 -1.175211e-05 5.115000e-06 5.735767e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 975 - CB_Lyso_124 N_Lyso_126 1 0.000000e+00 4.812184e-06 ; 0.360464 -4.812184e-06 4.719500e-05 7.319138e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 959 977 - CB_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.731864e-05 ; 0.416586 -2.731864e-05 7.735525e-04 1.028215e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 959 978 - CB_Lyso_124 CB_Lyso_126 1 0.000000e+00 2.461178e-05 ; 0.412980 -2.461178e-05 3.362500e-06 5.091523e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 959 979 - CB_Lyso_124 CG_Lyso_126 1 6.318811e-03 6.027194e-05 ; 0.460518 1.656135e-01 3.150524e-01 1.258269e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 980 - CB_Lyso_124 CD1_Lyso_126 1 3.641373e-03 2.605457e-05 ; 0.438972 1.272291e-01 6.539417e-01 5.509176e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 981 - CB_Lyso_124 CD2_Lyso_126 1 4.162256e-03 1.968715e-05 ; 0.409709 2.199959e-01 9.908441e-01 1.374469e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 982 - CB_Lyso_124 NE1_Lyso_126 1 1.355299e-03 3.066371e-06 ; 0.362325 1.497565e-01 9.894540e-01 5.378959e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 959 983 - CB_Lyso_124 CE2_Lyso_126 1 1.089971e-03 1.674809e-06 ; 0.339697 1.773392e-01 9.998974e-01 3.179232e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 984 - CB_Lyso_124 CE3_Lyso_126 1 4.931643e-03 3.066562e-05 ; 0.428822 1.982767e-01 8.468335e-01 1.792038e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 985 - CB_Lyso_124 CZ2_Lyso_126 1 6.484069e-04 5.393894e-07 ; 0.306673 1.948646e-01 9.999320e-01 2.261178e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 986 - CB_Lyso_124 CZ3_Lyso_126 1 3.064170e-03 1.117913e-05 ; 0.392358 2.099702e-01 9.423567e-01 1.588593e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 987 - CB_Lyso_124 CH2_Lyso_126 1 1.283050e-03 1.877757e-06 ; 0.336950 2.191735e-01 9.969373e-01 1.405214e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 959 988 - CG_Lyso_124 O_Lyso_124 1 0.000000e+00 1.990774e-05 ; 0.405744 -1.990774e-05 9.999763e-01 9.659402e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 960 965 - CG_Lyso_124 N_Lyso_125 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 6.542645e-01 9.925955e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 960 966 - CG_Lyso_124 CA_Lyso_125 1 0.000000e+00 3.993040e-04 ; 0.520925 -3.993040e-04 8.356357e-03 8.203235e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 960 967 - CG_Lyso_124 CB_Lyso_125 1 0.000000e+00 2.083304e-05 ; 0.407283 -2.083304e-05 5.031250e-05 1.425695e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 960 968 - CG_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.658723e-05 ; 0.399621 -1.658723e-05 5.899325e-04 6.443157e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 960 969 - CG_Lyso_124 CD_Lyso_125 1 0.000000e+00 2.917678e-05 ; 0.418877 -2.917678e-05 2.075000e-07 1.839362e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 960 970 - CG_Lyso_124 CZ_Lyso_125 1 0.000000e+00 9.124902e-06 ; 0.380206 -9.124902e-06 1.148300e-04 2.114672e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 972 - CG_Lyso_124 NH1_Lyso_125 1 0.000000e+00 4.538753e-06 ; 0.358711 -4.538753e-06 3.592175e-04 1.695007e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 960 973 - CG_Lyso_124 NH2_Lyso_125 1 0.000000e+00 4.538753e-06 ; 0.358711 -4.538753e-06 3.592175e-04 1.695007e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 960 974 - CG_Lyso_124 CG_Lyso_126 1 0.000000e+00 4.327301e-06 ; 0.357288 -4.327301e-06 1.718275e-04 9.902112e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 980 - CG_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.939814e-06 ; 0.361251 -4.939814e-06 3.525312e-03 4.083459e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 981 - CG_Lyso_124 CD2_Lyso_126 1 7.547280e-03 7.090029e-05 ; 0.459349 2.008505e-01 3.239725e-01 6.521107e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 982 - CG_Lyso_124 NE1_Lyso_126 1 3.221734e-03 1.890918e-05 ; 0.424715 1.372292e-01 5.463883e-01 3.789635e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 960 983 - CG_Lyso_124 CE2_Lyso_126 1 3.029236e-03 1.133133e-05 ; 0.393996 2.024536e-01 9.857044e-01 1.923186e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 984 - CG_Lyso_124 CE3_Lyso_126 1 5.166628e-03 4.631587e-05 ; 0.455778 1.440869e-01 2.347290e-01 1.424786e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 985 - CG_Lyso_124 CZ2_Lyso_126 1 9.040708e-04 9.601199e-07 ; 0.319414 2.128234e-01 9.995974e-01 1.594140e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 986 - CG_Lyso_124 CZ3_Lyso_126 1 3.855875e-03 1.698461e-05 ; 0.404876 2.188419e-01 8.692531e-01 1.233166e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 987 - CG_Lyso_124 CH2_Lyso_126 1 1.224512e-03 1.598492e-06 ; 0.330591 2.345071e-01 9.947092e-01 1.040587e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 960 988 - CD_Lyso_124 C_Lyso_124 1 0.000000e+00 6.981673e-05 ; 0.450467 -6.981673e-05 9.679648e-01 9.936842e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 964 - CD_Lyso_124 O_Lyso_124 1 0.000000e+00 1.367668e-05 ; 0.393247 -1.367668e-05 8.960222e-03 2.687781e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 961 965 - CD_Lyso_124 N_Lyso_125 1 0.000000e+00 7.767251e-06 ; 0.375136 -7.767251e-06 6.555000e-06 3.205937e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 961 966 - CD_Lyso_124 CA_Lyso_125 1 0.000000e+00 4.549743e-05 ; 0.434676 -4.549743e-05 5.241000e-05 2.683553e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 961 967 - CD_Lyso_124 CZ_Lyso_125 1 0.000000e+00 9.720174e-06 ; 0.382214 -9.720174e-06 4.815250e-05 1.650650e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 972 - CD_Lyso_124 NH1_Lyso_125 1 0.000000e+00 5.093689e-06 ; 0.362176 -5.093689e-06 1.182125e-04 1.513302e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 961 973 - CD_Lyso_124 NH2_Lyso_125 1 0.000000e+00 5.093689e-06 ; 0.362176 -5.093689e-06 1.182125e-04 1.513302e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 961 974 - CD_Lyso_124 CD1_Lyso_126 1 0.000000e+00 7.087644e-06 ; 0.372285 -7.087644e-06 1.262875e-04 2.732353e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 981 - CD_Lyso_124 CD2_Lyso_126 1 0.000000e+00 6.364766e-06 ; 0.368962 -6.364766e-06 4.379502e-03 4.522610e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 982 - CD_Lyso_124 NE1_Lyso_126 1 2.798760e-03 2.012256e-05 ; 0.439325 9.731691e-02 2.240595e-01 3.376913e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 961 983 - CD_Lyso_124 CE2_Lyso_126 1 5.037800e-03 3.256555e-05 ; 0.431605 1.948334e-01 7.429257e-01 1.681021e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 984 - CD_Lyso_124 CE3_Lyso_126 1 0.000000e+00 4.253919e-05 ; 0.432247 -4.253919e-05 5.923080e-03 1.633202e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 985 - CD_Lyso_124 CZ2_Lyso_126 1 1.507447e-03 2.759988e-06 ; 0.349766 2.058339e-01 9.930995e-01 1.814349e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 986 - CD_Lyso_124 CZ3_Lyso_126 1 2.427783e-03 1.349702e-05 ; 0.420893 1.091747e-01 1.436401e-01 1.719068e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 987 - CD_Lyso_124 CH2_Lyso_126 1 1.871849e-03 4.011354e-06 ; 0.359062 2.183689e-01 9.209850e-01 1.318629e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 961 988 - CE_Lyso_124 C_Lyso_124 1 0.000000e+00 6.258847e-05 ; 0.446383 -6.258847e-05 1.103307e-02 3.494371e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 964 - CE_Lyso_124 O_Lyso_124 1 0.000000e+00 2.169526e-06 ; 0.337311 -2.169526e-06 9.010725e-04 5.757916e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 962 965 - CE_Lyso_124 N_Lyso_125 1 0.000000e+00 7.011319e-06 ; 0.371949 -7.011319e-06 4.175000e-07 6.112669e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 962 966 - CE_Lyso_124 CA_Lyso_125 1 0.000000e+00 3.820766e-05 ; 0.428396 -3.820766e-05 5.103500e-05 8.002136e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 962 967 - CE_Lyso_124 NH1_Lyso_125 1 0.000000e+00 5.989812e-06 ; 0.367100 -5.989812e-06 3.088250e-05 1.981147e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 962 973 - CE_Lyso_124 NH2_Lyso_125 1 0.000000e+00 5.989812e-06 ; 0.367100 -5.989812e-06 3.088250e-05 1.981147e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 962 974 - CE_Lyso_124 CD1_Lyso_126 1 0.000000e+00 7.916934e-06 ; 0.375733 -7.916934e-06 1.578825e-04 2.759719e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 981 - CE_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.159837e-05 ; 0.387882 -1.159837e-05 7.410250e-05 8.121100e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 982 - CE_Lyso_124 NE1_Lyso_126 1 0.000000e+00 3.462776e-05 ; 0.424899 -3.462776e-05 1.989895e-02 3.454090e-02 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 962 983 - CE_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.239389e-05 ; 0.390032 -1.239389e-05 4.723371e-02 1.871617e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 984 - CE_Lyso_124 CE3_Lyso_126 1 0.000000e+00 1.071280e-05 ; 0.385323 -1.071280e-05 7.897750e-05 1.590075e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 985 - CE_Lyso_124 CZ2_Lyso_126 1 2.436056e-03 7.777493e-06 ; 0.383730 1.907546e-01 7.222326e-01 1.769092e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 986 - CE_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 2.991320e-05 ; 0.419748 -2.991320e-05 1.403415e-02 1.870647e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 987 - CE_Lyso_124 CH2_Lyso_126 1 3.189915e-03 1.382121e-05 ; 0.403764 1.840569e-01 5.416022e-01 1.511178e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 962 988 - NZ_Lyso_124 C_Lyso_124 1 0.000000e+00 2.841658e-06 ; 0.344983 -2.841658e-06 5.682750e-05 3.130110e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 963 964 - NZ_Lyso_124 O_Lyso_124 1 0.000000e+00 8.241089e-07 ; 0.311171 -8.241089e-07 1.640425e-04 1.391205e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 963 965 - NZ_Lyso_124 CA_Lyso_125 1 0.000000e+00 1.437995e-05 ; 0.394893 -1.437995e-05 4.993500e-05 2.775216e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 963 967 - NZ_Lyso_124 CD_Lyso_125 1 0.000000e+00 1.080969e-05 ; 0.385613 -1.080969e-05 4.548250e-05 4.887188e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 963 970 - NZ_Lyso_124 NE1_Lyso_126 1 0.000000e+00 6.596722e-06 ; 0.370064 -6.596722e-06 1.013650e-04 1.820965e-02 0.005246 0.001345 1.977551e-06 0.485339 True md_ensemble 963 983 - NZ_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.630054e-06 ; 0.329370 -1.630054e-06 9.937475e-04 1.404193e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 963 984 - NZ_Lyso_124 CZ2_Lyso_126 1 1.555269e-03 4.739648e-06 ; 0.380765 1.275866e-01 1.937195e-01 1.620697e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 963 986 - NZ_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 5.023012e-05 ; 0.438275 -5.023012e-05 8.356575e-03 1.365550e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 963 987 - NZ_Lyso_124 CH2_Lyso_126 1 1.358648e-03 3.136187e-06 ; 0.363537 1.471472e-01 2.052737e-01 1.174011e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 963 988 - C_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.385361e-06 ; 0.373563 -7.385361e-06 1.000000e+00 9.993526e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 964 969 - C_Lyso_124 CD_Lyso_125 1 0.000000e+00 5.806379e-06 ; 0.366150 -5.806379e-06 5.967634e-01 4.078974e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 964 970 - C_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.382610e-07 ; 0.295219 -4.382610e-07 1.843909e-02 1.993701e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 964 971 - C_Lyso_124 CZ_Lyso_125 1 0.000000e+00 5.965414e-06 ; 0.366975 -5.965414e-06 1.238333e-02 4.351252e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 972 - C_Lyso_124 NH1_Lyso_125 1 0.000000e+00 2.492502e-06 ; 0.341235 -2.492502e-06 7.285400e-03 3.252862e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 964 973 - C_Lyso_124 NH2_Lyso_125 1 0.000000e+00 2.492502e-06 ; 0.341235 -2.492502e-06 7.285400e-03 3.252862e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 964 974 - C_Lyso_124 O_Lyso_125 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.249903e-01 9.203453e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 964 976 - C_Lyso_124 N_Lyso_126 1 0.000000e+00 6.608487e-07 ; 0.305498 -6.608487e-07 9.999911e-01 9.322013e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 964 977 - C_Lyso_124 CA_Lyso_126 1 0.000000e+00 4.183039e-06 ; 0.356280 -4.183039e-06 1.000000e+00 7.142324e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 964 978 - C_Lyso_124 CB_Lyso_126 1 2.762986e-03 2.002006e-05 ; 0.439894 9.533058e-02 9.528933e-01 1.492710e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 964 979 - C_Lyso_124 CG_Lyso_126 1 1.895998e-03 5.059731e-06 ; 0.372433 1.776186e-01 9.991851e-01 3.159753e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 980 - C_Lyso_124 CD1_Lyso_126 1 1.252279e-03 3.467650e-06 ; 0.374733 1.130594e-01 9.818888e-01 1.089615e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 981 - C_Lyso_124 CD2_Lyso_126 1 1.154103e-03 1.694326e-06 ; 0.337126 1.965314e-01 9.999940e-01 2.189198e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 982 - C_Lyso_124 NE1_Lyso_126 1 1.397836e-03 2.939356e-06 ; 0.357931 1.661881e-01 9.884748e-01 3.903940e-02 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 964 983 - C_Lyso_124 CE2_Lyso_126 1 1.263839e-03 1.922765e-06 ; 0.339135 2.076811e-01 9.999398e-01 1.762390e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 984 - C_Lyso_124 CE3_Lyso_126 1 1.452694e-03 2.729802e-06 ; 0.351285 1.932667e-01 9.771272e-01 2.279344e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 985 - C_Lyso_124 CZ2_Lyso_126 1 2.664849e-03 6.672613e-06 ; 0.368500 2.660660e-01 9.888352e-01 5.600035e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 986 - C_Lyso_124 CZ3_Lyso_126 1 2.334273e-03 6.506116e-06 ; 0.375141 2.093735e-01 8.757225e-01 1.493492e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 987 - C_Lyso_124 CH2_Lyso_126 1 3.533401e-03 1.174619e-05 ; 0.386323 2.657229e-01 8.750072e-01 4.988570e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 964 988 - O_Lyso_124 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 965 - O_Lyso_124 CB_Lyso_125 1 0.000000e+00 3.246986e-05 ; 0.422626 -3.246986e-05 1.000000e+00 9.999664e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 965 968 - O_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.580533e-05 ; 0.398016 -1.580533e-05 9.648684e-01 6.320631e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 965 969 - O_Lyso_124 CD_Lyso_125 1 0.000000e+00 5.180084e-06 ; 0.362684 -5.180084e-06 7.049144e-02 1.541859e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 965 970 - O_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.508226e-07 ; 0.270109 -1.508226e-07 1.124110e-02 1.643820e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 965 971 - O_Lyso_124 CZ_Lyso_125 1 0.000000e+00 3.777634e-07 ; 0.291587 -3.777634e-07 1.389181e-02 6.832428e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 972 - O_Lyso_124 NH1_Lyso_125 1 0.000000e+00 3.342042e-07 ; 0.288625 -3.342042e-07 9.378370e-03 4.019950e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 965 973 - O_Lyso_124 NH2_Lyso_125 1 0.000000e+00 3.342042e-07 ; 0.288625 -3.342042e-07 9.378370e-03 4.019950e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 965 974 - O_Lyso_124 C_Lyso_125 1 0.000000e+00 2.442984e-06 ; 0.340664 -2.442984e-06 1.000000e+00 9.813521e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 975 - O_Lyso_124 O_Lyso_125 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.572998e-01 8.788304e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 965 976 - O_Lyso_124 N_Lyso_126 1 0.000000e+00 4.930441e-07 ; 0.298131 -4.930441e-07 9.996804e-01 5.771220e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 965 977 - O_Lyso_124 CA_Lyso_126 1 0.000000e+00 3.566661e-06 ; 0.351578 -3.566661e-06 9.788297e-01 4.277705e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 965 978 - O_Lyso_124 CB_Lyso_126 1 1.206479e-03 4.386017e-06 ; 0.392126 8.296774e-02 7.524434e-01 1.499027e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 965 979 - O_Lyso_124 CG_Lyso_126 1 5.690862e-04 6.085871e-07 ; 0.319785 1.330373e-01 9.738429e-01 7.328011e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 980 - O_Lyso_124 CD1_Lyso_126 1 2.815555e-04 2.011428e-07 ; 0.298990 9.852886e-02 9.902206e-01 1.457651e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 981 - O_Lyso_124 CD2_Lyso_126 1 5.401283e-04 4.776637e-07 ; 0.309816 1.526904e-01 9.757885e-01 5.010511e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 982 - O_Lyso_124 NE1_Lyso_126 1 3.355139e-04 2.222585e-07 ; 0.295251 1.266201e-01 9.931425e-01 8.466468e-02 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 965 983 - O_Lyso_124 CE2_Lyso_126 1 4.976466e-04 4.041889e-07 ; 0.305453 1.531785e-01 9.938261e-01 5.054927e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 984 - O_Lyso_124 CE3_Lyso_126 1 1.037167e-03 2.021119e-06 ; 0.353420 1.330594e-01 5.285650e-01 3.975660e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 985 - O_Lyso_124 CZ2_Lyso_126 1 1.428599e-03 2.822693e-06 ; 0.354236 1.807579e-01 7.332086e-01 2.181337e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 986 - O_Lyso_124 CZ3_Lyso_126 1 8.229096e-04 2.406805e-06 ; 0.378165 7.034015e-02 1.020952e-01 2.600047e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 987 - O_Lyso_124 CH2_Lyso_126 1 1.203334e-03 3.623386e-06 ; 0.380004 9.990735e-02 1.125565e-01 1.613061e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 965 988 - O_Lyso_124 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 990 - O_Lyso_124 OD1_Lyso_127 1 0.000000e+00 3.736382e-06 ; 0.352943 -3.736382e-06 7.480700e-04 1.434855e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 965 995 - O_Lyso_124 OD2_Lyso_127 1 0.000000e+00 3.736382e-06 ; 0.352943 -3.736382e-06 7.480700e-04 1.434855e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 965 996 - O_Lyso_124 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 998 - O_Lyso_124 OE1_Lyso_128 1 0.000000e+00 4.133334e-06 ; 0.355925 -4.133334e-06 1.297000e-05 1.262645e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 965 1004 - O_Lyso_124 OE2_Lyso_128 1 0.000000e+00 4.133334e-06 ; 0.355925 -4.133334e-06 1.297000e-05 1.262645e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 965 1005 - O_Lyso_124 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1007 - O_Lyso_124 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1012 - O_Lyso_124 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1017 - O_Lyso_124 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1024 - O_Lyso_124 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1029 - O_Lyso_124 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1032 - O_Lyso_124 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1040 - O_Lyso_124 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1045 - O_Lyso_124 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1054 - O_Lyso_124 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1060 - O_Lyso_124 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1071 - O_Lyso_124 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1085 - O_Lyso_124 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1097 - O_Lyso_124 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1102 - O_Lyso_124 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1105 - O_Lyso_124 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1111 - O_Lyso_124 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1114 - O_Lyso_124 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1121 - O_Lyso_124 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1128 - O_Lyso_124 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1133 - O_Lyso_124 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1136 - O_Lyso_124 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1147 - O_Lyso_124 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1152 - O_Lyso_124 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1161 - O_Lyso_124 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1172 - O_Lyso_124 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1179 - O_Lyso_124 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1187 - O_Lyso_124 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1194 - O_Lyso_124 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1201 - O_Lyso_124 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1206 - O_Lyso_124 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1217 - O_Lyso_124 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1224 - O_Lyso_124 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1228 - O_Lyso_124 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1235 - O_Lyso_124 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1249 - O_Lyso_124 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 965 1254 - O_Lyso_124 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 965 1255 - O_Lyso_124 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1257 - O_Lyso_124 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1262 - O_Lyso_124 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 965 1274 - O_Lyso_124 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 965 1283 - O_Lyso_124 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 965 1284 - N_Lyso_125 CD_Lyso_125 1 0.000000e+00 4.871516e-06 ; 0.360832 -4.871516e-06 9.984710e-01 9.426946e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 966 970 - N_Lyso_125 NE_Lyso_125 1 0.000000e+00 5.648512e-07 ; 0.301528 -5.648512e-07 2.757382e-02 6.438268e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 966 971 - N_Lyso_125 CZ_Lyso_125 1 0.000000e+00 6.689240e-06 ; 0.370494 -6.689240e-06 9.538297e-03 4.607765e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 972 - N_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.594147e-06 ; 0.351803 -3.594147e-06 1.000000e+00 9.999785e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 966 978 - N_Lyso_125 CB_Lyso_126 1 0.000000e+00 5.607665e-06 ; 0.365089 -5.607665e-06 5.591247e-01 1.870411e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 966 979 - N_Lyso_125 CG_Lyso_126 1 3.458956e-03 1.536401e-05 ; 0.405440 1.946819e-01 5.984184e-01 1.358039e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 980 - N_Lyso_125 CD1_Lyso_126 1 0.000000e+00 4.449921e-06 ; 0.358121 -4.449921e-06 8.010098e-02 6.511769e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 981 - N_Lyso_125 CD2_Lyso_126 1 3.454361e-03 1.117783e-05 ; 0.384590 2.668811e-01 9.047981e-01 5.043530e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 982 - N_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.594462e-06 ; 0.328764 -1.594462e-06 2.306840e-02 8.109202e-03 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 966 983 - N_Lyso_125 CE2_Lyso_126 1 4.994184e-03 2.184406e-05 ; 0.404400 2.854537e-01 3.462225e-01 5.059275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 984 - N_Lyso_125 CE3_Lyso_126 1 2.304029e-03 6.338545e-06 ; 0.374326 2.093757e-01 7.510529e-01 1.280820e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 985 - N_Lyso_125 CZ2_Lyso_126 1 2.885201e-03 1.410001e-05 ; 0.411946 1.475955e-01 2.372135e-02 3.795000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 986 - N_Lyso_125 CZ3_Lyso_126 1 3.434398e-03 1.312050e-05 ; 0.395382 2.247455e-01 2.732469e-01 3.456007e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 987 - N_Lyso_125 CH2_Lyso_126 1 2.961326e-03 1.408359e-05 ; 0.410082 1.556679e-01 2.775309e-02 1.220950e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 966 988 - N_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.378990e-06 ; 0.349998 -3.378990e-06 2.903075e-04 2.769350e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 966 1010 - CA_Lyso_125 NE_Lyso_125 1 0.000000e+00 2.676838e-06 ; 0.343269 -2.676838e-06 9.999884e-01 9.995666e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 971 - CA_Lyso_125 CZ_Lyso_125 1 0.000000e+00 2.085621e-06 ; 0.336204 -2.085621e-06 4.643884e-01 5.219407e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 972 - CA_Lyso_125 NH1_Lyso_125 1 0.000000e+00 2.361520e-06 ; 0.339703 -2.361520e-06 5.335876e-02 7.499197e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 973 - CA_Lyso_125 NH2_Lyso_125 1 0.000000e+00 2.361520e-06 ; 0.339703 -2.361520e-06 5.335876e-02 7.499197e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 974 - CA_Lyso_125 CB_Lyso_126 1 0.000000e+00 4.713372e-05 ; 0.435958 -4.713372e-05 1.000000e+00 9.999976e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 967 979 - CA_Lyso_125 CG_Lyso_126 1 0.000000e+00 9.477829e-06 ; 0.381410 -9.477829e-06 1.000000e+00 6.212209e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 980 - CA_Lyso_125 CD1_Lyso_126 1 0.000000e+00 4.916862e-05 ; 0.437496 -4.916862e-05 9.610250e-01 4.996942e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 981 - CA_Lyso_125 CD2_Lyso_126 1 2.282542e-03 1.684873e-05 ; 0.441257 7.730551e-02 9.984480e-01 2.220643e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 982 - CA_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.627255e-05 ; 0.398983 -1.627255e-05 2.450824e-01 1.349357e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 967 983 - CA_Lyso_125 CE2_Lyso_126 1 5.897847e-03 7.579873e-05 ; 0.483981 1.147269e-01 6.177817e-01 6.636883e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 984 - CA_Lyso_125 CE3_Lyso_126 1 3.410070e-03 2.855001e-05 ; 0.450617 1.018264e-01 9.125209e-01 1.259844e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 985 - CA_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.743616e-05 ; 0.401286 -1.743616e-05 7.691537e-03 6.643827e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 986 - CA_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.491359e-05 ; 0.425190 -3.491359e-05 1.939006e-01 5.204540e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 987 - CA_Lyso_125 CH2_Lyso_126 1 0.000000e+00 2.821668e-06 ; 0.344780 -2.821668e-06 3.292602e-03 9.086875e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 988 - CA_Lyso_125 C_Lyso_126 1 0.000000e+00 1.382800e-05 ; 0.393607 -1.382800e-05 1.000000e+00 9.999996e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 989 - CA_Lyso_125 O_Lyso_126 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.143871e-02 6.752415e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 967 990 - CA_Lyso_125 N_Lyso_127 1 0.000000e+00 7.287270e-06 ; 0.373147 -7.287270e-06 9.999605e-01 4.918423e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 991 - CA_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.952944e-05 ; 0.437763 -4.952944e-05 9.996761e-01 4.602711e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 967 992 - CA_Lyso_125 CB_Lyso_127 1 0.000000e+00 5.643135e-05 ; 0.442548 -5.643135e-05 1.218324e-01 1.047827e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 967 993 - CA_Lyso_125 CG_Lyso_127 1 3.933784e-03 4.267915e-05 ; 0.470509 9.064532e-02 2.696419e-01 4.626852e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 994 - CA_Lyso_125 OD1_Lyso_127 1 9.483907e-04 2.047628e-06 ; 0.359510 1.098155e-01 2.465800e-01 2.914497e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 967 995 - CA_Lyso_125 OD2_Lyso_127 1 9.483907e-04 2.047628e-06 ; 0.359510 1.098155e-01 2.465800e-01 2.914497e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 967 996 - CA_Lyso_125 C_Lyso_127 1 0.000000e+00 1.720943e-05 ; 0.400849 -1.720943e-05 5.706091e-02 2.093374e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 997 - CA_Lyso_125 N_Lyso_128 1 9.370082e-03 7.327671e-05 ; 0.445523 2.995442e-01 9.574272e-01 2.827800e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 999 - CA_Lyso_125 CA_Lyso_128 1 1.418018e-02 2.037439e-04 ; 0.493061 2.467284e-01 9.999508e-01 8.248060e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 967 1000 - CA_Lyso_125 CB_Lyso_128 1 7.564581e-03 5.519891e-05 ; 0.440410 2.591667e-01 9.989419e-01 6.469510e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 967 1001 - CA_Lyso_125 CG_Lyso_128 1 1.144970e-02 1.320777e-04 ; 0.475342 2.481410e-01 7.508119e-01 6.025242e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 967 1002 - CA_Lyso_125 CD_Lyso_128 1 1.111886e-02 1.135633e-04 ; 0.465797 2.721588e-01 3.881632e-01 1.952662e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 1003 - CA_Lyso_125 OE1_Lyso_128 1 2.946190e-03 8.884329e-06 ; 0.380097 2.442513e-01 1.793663e-01 1.552505e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 967 1004 - CA_Lyso_125 OE2_Lyso_128 1 2.946190e-03 8.884329e-06 ; 0.380097 2.442513e-01 1.793663e-01 1.552505e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 967 1005 - CA_Lyso_125 C_Lyso_128 1 1.041048e-02 1.626794e-04 ; 0.500008 1.665518e-01 3.429461e-02 7.079475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 967 1006 - CA_Lyso_125 N_Lyso_129 1 1.307619e-02 1.306419e-04 ; 0.464088 3.272052e-01 7.797356e-01 2.592850e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 967 1008 - CA_Lyso_125 CA_Lyso_129 1 3.525818e-02 9.207281e-04 ; 0.544685 3.375425e-01 9.533368e-01 1.301680e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 967 1009 - CA_Lyso_125 CB_Lyso_129 1 1.748917e-02 2.532367e-04 ; 0.493696 3.019616e-01 9.126977e-01 2.571905e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 967 1010 - CB_Lyso_125 CZ_Lyso_125 1 0.000000e+00 9.328868e-06 ; 0.380907 -9.328868e-06 9.999752e-01 9.995514e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 972 - CB_Lyso_125 NH1_Lyso_125 1 0.000000e+00 8.674092e-06 ; 0.378604 -8.674092e-06 6.146462e-01 5.167879e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 968 973 - CB_Lyso_125 NH2_Lyso_125 1 0.000000e+00 8.674092e-06 ; 0.378604 -8.674092e-06 6.146462e-01 5.167879e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 968 974 - CB_Lyso_125 CA_Lyso_126 1 0.000000e+00 9.230759e-05 ; 0.461073 -9.230759e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 968 978 - CB_Lyso_125 CB_Lyso_126 1 0.000000e+00 2.488666e-05 ; 0.413362 -2.488666e-05 2.298000e-05 5.394272e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 968 979 - CB_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.482593e-05 ; 0.395900 -1.482593e-05 4.950000e-07 2.661526e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 985 - CB_Lyso_125 C_Lyso_126 1 0.000000e+00 8.508921e-05 ; 0.457955 -8.508921e-05 3.762334e-02 5.993697e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 989 - CB_Lyso_125 N_Lyso_127 1 0.000000e+00 4.765706e-05 ; 0.436359 -4.765706e-05 9.252565e-03 1.118295e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 968 991 - CB_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.584178e-04 ; 0.482300 -1.584178e-04 8.040443e-02 1.454420e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 968 992 - CB_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.355173e-05 ; 0.392946 -1.355173e-05 7.635750e-04 6.654023e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 968 993 - CB_Lyso_125 CG_Lyso_127 1 0.000000e+00 2.588072e-05 ; 0.414713 -2.588072e-05 3.524834e-02 3.855495e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 994 - CB_Lyso_125 OD1_Lyso_127 1 6.645442e-04 1.504399e-06 ; 0.362360 7.338793e-02 1.192685e-01 2.862616e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 968 995 - CB_Lyso_125 OD2_Lyso_127 1 6.645442e-04 1.504399e-06 ; 0.362360 7.338793e-02 1.192685e-01 2.862616e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 968 996 - CB_Lyso_125 C_Lyso_127 1 0.000000e+00 4.429212e-06 ; 0.357981 -4.429212e-06 3.993300e-04 2.283275e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 997 - CB_Lyso_125 N_Lyso_128 1 7.351350e-03 4.735634e-05 ; 0.431355 2.852962e-01 5.257771e-01 2.048655e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 968 999 - CB_Lyso_125 CA_Lyso_128 1 9.266159e-03 8.439267e-05 ; 0.456984 2.543518e-01 9.992965e-01 7.107025e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 968 1000 - CB_Lyso_125 CB_Lyso_128 1 2.704628e-03 6.715244e-06 ; 0.367981 2.723287e-01 9.998974e-01 5.013417e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 968 1001 - CB_Lyso_125 CG_Lyso_128 1 3.985809e-03 1.553241e-05 ; 0.396692 2.557020e-01 9.459052e-01 6.552972e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 968 1002 - CB_Lyso_125 CD_Lyso_128 1 3.476749e-03 1.019668e-05 ; 0.378339 2.963656e-01 6.946505e-01 2.182492e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 1003 - CB_Lyso_125 OE1_Lyso_128 1 1.233480e-03 1.341412e-06 ; 0.320680 2.835579e-01 3.821289e-01 1.540130e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 968 1004 - CB_Lyso_125 OE2_Lyso_128 1 1.233480e-03 1.341412e-06 ; 0.320680 2.835579e-01 3.821289e-01 1.540130e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 968 1005 - CB_Lyso_125 C_Lyso_128 1 8.379070e-03 8.770761e-05 ; 0.467707 2.001218e-01 6.587574e-02 3.882075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 968 1006 - CB_Lyso_125 N_Lyso_129 1 8.212054e-03 5.974121e-05 ; 0.440187 2.822082e-01 3.250474e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 968 1008 - CB_Lyso_125 CA_Lyso_129 1 2.431962e-02 5.271899e-04 ; 0.528042 2.804700e-01 4.447109e-01 1.903280e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 968 1009 - CB_Lyso_125 CB_Lyso_129 1 1.100732e-02 1.442027e-04 ; 0.485529 2.100535e-01 1.703259e-01 2.866645e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 968 1010 - CG_Lyso_125 NH1_Lyso_125 1 0.000000e+00 6.224496e-06 ; 0.368278 -6.224496e-06 9.999232e-01 9.984492e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 969 973 - CG_Lyso_125 NH2_Lyso_125 1 0.000000e+00 6.224496e-06 ; 0.368278 -6.224496e-06 9.999232e-01 9.984492e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 969 974 - CG_Lyso_125 O_Lyso_125 1 0.000000e+00 8.939486e-06 ; 0.379556 -8.939486e-06 9.999857e-01 9.638316e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 969 976 - CG_Lyso_125 N_Lyso_126 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.031000e-01 9.940087e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 969 977 - CG_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.676419e-04 ; 0.517351 -3.676419e-04 5.402764e-02 8.370521e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 969 978 - CG_Lyso_125 C_Lyso_126 1 0.000000e+00 7.913001e-06 ; 0.375718 -7.913001e-06 3.254800e-04 2.785353e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 969 989 - CG_Lyso_125 N_Lyso_127 1 0.000000e+00 2.874529e-06 ; 0.345314 -2.874529e-06 2.529760e-03 7.126168e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 969 991 - CG_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.515408e-04 ; 0.501246 -2.515408e-04 1.977104e-02 1.375973e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 969 992 - CG_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.313724e-05 ; 0.391930 -1.313724e-05 2.749177e-03 5.551550e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 969 993 - CG_Lyso_125 CG_Lyso_127 1 0.000000e+00 2.175466e-05 ; 0.408755 -2.175466e-05 2.351774e-02 4.198565e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 969 994 - CG_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.912907e-06 ; 0.345696 -2.912907e-06 2.368041e-02 2.955086e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 969 995 - CG_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.912907e-06 ; 0.345696 -2.912907e-06 2.368041e-02 2.955086e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 969 996 - CG_Lyso_125 C_Lyso_127 1 0.000000e+00 3.893048e-06 ; 0.354153 -3.893048e-06 1.158402e-03 1.924542e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 969 997 - CG_Lyso_125 N_Lyso_128 1 2.417356e-03 1.028042e-05 ; 0.402512 1.421053e-01 3.023157e-02 1.907122e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 969 999 - CG_Lyso_125 CA_Lyso_128 1 5.166090e-03 5.290671e-05 ; 0.466006 1.261110e-01 1.240886e-01 1.068369e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 969 1000 - CG_Lyso_125 CB_Lyso_128 1 4.433605e-03 1.889188e-05 ; 0.402643 2.601231e-01 9.359762e-01 5.950035e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 969 1001 - CG_Lyso_125 CG_Lyso_128 1 3.897156e-03 1.689179e-05 ; 0.403789 2.247811e-01 6.351993e-01 8.028387e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 969 1002 - CG_Lyso_125 CD_Lyso_128 1 3.973648e-03 1.439796e-05 ; 0.391909 2.741687e-01 6.005207e-01 2.905142e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 969 1003 - CG_Lyso_125 OE1_Lyso_128 1 1.154734e-03 1.232925e-06 ; 0.319700 2.703752e-01 3.545657e-01 1.846597e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 969 1004 - CG_Lyso_125 OE2_Lyso_128 1 1.154734e-03 1.232925e-06 ; 0.319700 2.703752e-01 3.545657e-01 1.846597e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 969 1005 - CG_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.484111e-05 ; 0.395933 -1.484111e-05 6.669050e-04 4.486390e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 969 1010 - CD_Lyso_125 C_Lyso_125 1 0.000000e+00 3.441117e-05 ; 0.424677 -3.441117e-05 9.749205e-01 9.945034e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 970 975 - CD_Lyso_125 O_Lyso_125 1 0.000000e+00 1.303627e-05 ; 0.391678 -1.303627e-05 3.738712e-02 2.720025e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 970 976 - CD_Lyso_125 N_Lyso_126 1 0.000000e+00 5.661071e-05 ; 0.442665 -5.661071e-05 2.160932e-02 3.588973e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 970 977 - CD_Lyso_125 CA_Lyso_126 1 0.000000e+00 2.386803e-05 ; 0.411925 -2.386803e-05 4.883972e-03 2.996180e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 970 978 - CD_Lyso_125 N_Lyso_127 1 0.000000e+00 3.168476e-06 ; 0.348127 -3.168476e-06 7.607000e-05 1.305172e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 970 991 - CD_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.875445e-05 ; 0.403731 -1.875445e-05 2.239857e-03 5.148576e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 970 992 - CD_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.175082e-05 ; 0.388304 -1.175082e-05 1.052475e-03 4.075326e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 970 993 - CD_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.159764e-05 ; 0.387880 -1.159764e-05 1.531184e-02 2.890365e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 970 994 - CD_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.560145e-06 ; 0.341997 -2.560145e-06 1.270262e-02 2.355045e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 970 995 - CD_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.560145e-06 ; 0.341997 -2.560145e-06 1.270262e-02 2.355045e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 970 996 - CD_Lyso_125 CA_Lyso_128 1 5.464343e-03 7.881634e-05 ; 0.493378 9.471084e-02 6.873412e-02 1.089776e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 970 1000 - CD_Lyso_125 CB_Lyso_128 1 4.723887e-03 2.248685e-05 ; 0.410146 2.480907e-01 8.336621e-01 6.696670e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 970 1001 - CD_Lyso_125 CG_Lyso_128 1 5.547176e-03 3.571596e-05 ; 0.431319 2.153880e-01 6.905870e-01 1.047760e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 970 1002 - CD_Lyso_125 CD_Lyso_128 1 2.734323e-03 7.168421e-06 ; 0.371332 2.607450e-01 6.962576e-01 4.372932e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 970 1003 - CD_Lyso_125 OE1_Lyso_128 1 1.058288e-03 1.073972e-06 ; 0.317004 2.607086e-01 4.350349e-01 2.734227e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 970 1004 - CD_Lyso_125 OE2_Lyso_128 1 1.058288e-03 1.073972e-06 ; 0.317004 2.607086e-01 4.350349e-01 2.734227e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 970 1005 - CD_Lyso_125 C_Lyso_128 1 0.000000e+00 8.272234e-06 ; 0.377110 -8.272234e-06 1.778425e-04 7.400225e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 970 1006 - CD_Lyso_125 N_Lyso_129 1 0.000000e+00 5.090408e-06 ; 0.362156 -5.090408e-06 1.056800e-04 6.087750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 970 1008 - CD_Lyso_125 CA_Lyso_129 1 0.000000e+00 4.879753e-05 ; 0.437220 -4.879753e-05 1.381300e-04 4.711400e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 970 1009 - CD_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.613517e-05 ; 0.398701 -1.613517e-05 1.504500e-05 6.497915e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 970 1010 - NE_Lyso_125 C_Lyso_125 1 0.000000e+00 1.135889e-06 ; 0.319603 -1.135889e-06 2.841078e-02 9.294713e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 971 975 - NE_Lyso_125 O_Lyso_125 1 0.000000e+00 2.230146e-07 ; 0.279058 -2.230146e-07 1.919345e-03 1.896648e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 971 976 - NE_Lyso_125 N_Lyso_126 1 0.000000e+00 2.995082e-07 ; 0.286001 -2.995082e-07 3.933710e-03 1.705094e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 971 977 - NE_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.346560e-06 ; 0.349717 -3.346560e-06 1.378952e-03 1.569629e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 971 978 - NE_Lyso_125 N_Lyso_127 1 0.000000e+00 1.328600e-06 ; 0.323804 -1.328600e-06 4.382000e-05 7.524950e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 971 991 - NE_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.719105e-06 ; 0.343718 -2.719105e-06 1.973365e-03 1.241677e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 971 992 - NE_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.777992e-05 ; 0.427995 -3.777992e-05 8.192562e-03 1.575342e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 971 993 - NE_Lyso_125 CG_Lyso_127 1 0.000000e+00 2.075757e-07 ; 0.277395 -2.075757e-07 1.480718e-02 1.192594e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 971 994 - NE_Lyso_125 OD1_Lyso_127 1 0.000000e+00 6.873595e-08 ; 0.252987 -6.873595e-08 1.530271e-02 1.106032e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 971 995 - NE_Lyso_125 OD2_Lyso_127 1 0.000000e+00 6.873595e-08 ; 0.252987 -6.873595e-08 1.530271e-02 1.106032e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 971 996 - NE_Lyso_125 N_Lyso_128 1 0.000000e+00 1.132041e-06 ; 0.319513 -1.132041e-06 1.934025e-04 6.626750e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 971 999 - NE_Lyso_125 CA_Lyso_128 1 3.515460e-03 3.142365e-05 ; 0.455560 9.832131e-02 2.702495e-02 3.994287e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 971 1000 - NE_Lyso_125 CB_Lyso_128 1 3.132896e-03 8.189958e-06 ; 0.371156 2.996059e-01 7.331316e-01 2.162735e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 971 1001 - NE_Lyso_125 CG_Lyso_128 1 3.005870e-03 8.374893e-06 ; 0.375118 2.697124e-01 7.510010e-01 3.961987e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 971 1002 - NE_Lyso_125 CD_Lyso_128 1 9.065731e-04 6.783968e-07 ; 0.301310 3.028739e-01 6.776574e-01 1.876002e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 971 1003 - NE_Lyso_125 OE1_Lyso_128 1 2.399839e-04 4.844969e-08 ; 0.242206 2.971755e-01 5.868354e-01 1.814940e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 971 1004 - NE_Lyso_125 OE2_Lyso_128 1 2.399839e-04 4.844969e-08 ; 0.242206 2.971755e-01 5.868354e-01 1.814940e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 971 1005 - CZ_Lyso_125 C_Lyso_125 1 0.000000e+00 9.018395e-07 ; 0.313517 -9.018395e-07 8.125615e-03 6.385115e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 972 975 - CZ_Lyso_125 O_Lyso_125 1 0.000000e+00 1.395730e-06 ; 0.325137 -1.395730e-06 4.326500e-05 4.083910e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 972 976 - CZ_Lyso_125 N_Lyso_126 1 0.000000e+00 1.585128e-06 ; 0.328603 -1.585128e-06 2.786110e-03 3.904420e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 972 977 - CZ_Lyso_125 CA_Lyso_126 1 0.000000e+00 4.587507e-06 ; 0.359031 -4.587507e-06 1.234682e-03 8.129710e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 972 978 - CZ_Lyso_125 CB_Lyso_126 1 0.000000e+00 1.076610e-05 ; 0.385483 -1.076610e-05 2.234000e-05 2.281697e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 972 979 - CZ_Lyso_125 CD1_Lyso_126 1 0.000000e+00 3.967066e-06 ; 0.354709 -3.967066e-06 1.122125e-04 3.648967e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 972 981 - CZ_Lyso_125 N_Lyso_127 1 0.000000e+00 2.552356e-06 ; 0.341910 -2.552356e-06 1.382500e-05 3.296600e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 972 991 - CZ_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.152252e-05 ; 0.387670 -1.152252e-05 6.814000e-05 1.309336e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 972 992 - CZ_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.784345e-06 ; 0.353318 -3.784345e-06 1.920070e-03 1.568788e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 972 993 - CZ_Lyso_125 CG_Lyso_127 1 0.000000e+00 9.316990e-07 ; 0.314369 -9.316990e-07 1.545880e-02 1.614147e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 972 994 - CZ_Lyso_125 OD1_Lyso_127 1 0.000000e+00 5.804032e-07 ; 0.302211 -5.804032e-07 1.478014e-02 1.179915e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 972 995 - CZ_Lyso_125 OD2_Lyso_127 1 0.000000e+00 5.804032e-07 ; 0.302211 -5.804032e-07 1.478014e-02 1.179915e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 972 996 - CZ_Lyso_125 N_Lyso_128 1 0.000000e+00 2.617403e-06 ; 0.342628 -2.617403e-06 1.039500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 972 999 - CZ_Lyso_125 CA_Lyso_128 1 5.347338e-03 6.764009e-05 ; 0.482701 1.056845e-01 3.676688e-02 4.709222e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 972 1000 - CZ_Lyso_125 CB_Lyso_128 1 3.931409e-03 1.412314e-05 ; 0.391349 2.735931e-01 5.350232e-01 2.617415e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 972 1001 - CZ_Lyso_125 CG_Lyso_128 1 2.537503e-03 6.728733e-06 ; 0.372038 2.392323e-01 6.665587e-01 6.360862e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 972 1002 - CZ_Lyso_125 CD_Lyso_128 1 1.786452e-03 3.024489e-06 ; 0.345231 2.637974e-01 7.670758e-01 4.540077e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 972 1003 - CZ_Lyso_125 OE1_Lyso_128 1 8.416747e-04 6.333270e-07 ; 0.301588 2.796408e-01 6.055931e-01 2.633952e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 972 1004 - CZ_Lyso_125 OE2_Lyso_128 1 8.416747e-04 6.333270e-07 ; 0.301588 2.796408e-01 6.055931e-01 2.633952e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 972 1005 -NH1_Lyso_125 C_Lyso_125 1 0.000000e+00 1.613829e-06 ; 0.329095 -1.613829e-06 1.898927e-03 3.017927e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 973 975 -NH1_Lyso_125 N_Lyso_126 1 0.000000e+00 1.052144e-06 ; 0.317570 -1.052144e-06 1.019250e-03 3.876312e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 973 977 -NH1_Lyso_125 CA_Lyso_126 1 0.000000e+00 4.053788e-06 ; 0.355349 -4.053788e-06 6.295250e-04 6.286727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 973 978 -NH1_Lyso_125 CB_Lyso_126 1 0.000000e+00 5.233941e-06 ; 0.362996 -5.233941e-06 1.494825e-04 2.462635e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 973 979 -NH1_Lyso_125 CG_Lyso_126 1 0.000000e+00 2.247446e-06 ; 0.338304 -2.247446e-06 5.262250e-05 6.313025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 973 980 -NH1_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.081907e-06 ; 0.336154 -2.081907e-06 2.405125e-04 2.975050e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 973 981 -NH1_Lyso_125 NE1_Lyso_126 1 0.000000e+00 2.220109e-06 ; 0.337959 -2.220109e-06 6.927500e-06 3.317585e-03 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 973 983 -NH1_Lyso_125 N_Lyso_127 1 0.000000e+00 1.285144e-06 ; 0.322908 -1.285144e-06 6.084500e-05 7.169825e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 973 991 -NH1_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.874269e-06 ; 0.360849 -4.874269e-06 4.864575e-04 1.200710e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 973 992 -NH1_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 5.553155e-03 1.153150e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 973 993 -NH1_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.309624e-06 ; 0.323417 -1.309624e-06 8.499632e-03 1.328704e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 973 994 -NH1_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.093391e-07 ; 0.277590 -2.093391e-07 8.307637e-03 1.015057e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 973 995 -NH1_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.093391e-07 ; 0.277590 -2.093391e-07 8.307637e-03 1.015057e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 973 996 -NH1_Lyso_125 N_Lyso_128 1 0.000000e+00 1.183083e-06 ; 0.320689 -1.183083e-06 1.315300e-04 3.237500e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 973 999 -NH1_Lyso_125 CA_Lyso_128 1 0.000000e+00 1.159452e-04 ; 0.469917 -1.159452e-04 1.763370e-02 4.999660e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 973 1000 -NH1_Lyso_125 CB_Lyso_128 1 2.444694e-03 6.440643e-06 ; 0.371636 2.319849e-01 3.006130e-01 3.302860e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 973 1001 -NH1_Lyso_125 CG_Lyso_128 1 1.558757e-03 2.797398e-06 ; 0.348602 2.171414e-01 4.356552e-01 6.388207e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 973 1002 -NH1_Lyso_125 CD_Lyso_128 1 5.836127e-04 3.791874e-07 ; 0.294299 2.245617e-01 4.137671e-01 5.252035e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 973 1003 -NH1_Lyso_125 OE1_Lyso_128 1 1.904569e-04 3.958030e-08 ; 0.243377 2.291153e-01 3.464899e-01 4.025377e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 973 1004 -NH1_Lyso_125 OE2_Lyso_128 1 1.904569e-04 3.958030e-08 ; 0.243377 2.291153e-01 3.464899e-01 4.025377e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 973 1005 -NH2_Lyso_125 C_Lyso_125 1 0.000000e+00 1.613829e-06 ; 0.329095 -1.613829e-06 1.898927e-03 3.017927e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 974 975 -NH2_Lyso_125 N_Lyso_126 1 0.000000e+00 1.052144e-06 ; 0.317570 -1.052144e-06 1.019250e-03 3.876312e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 974 977 -NH2_Lyso_125 CA_Lyso_126 1 0.000000e+00 4.053788e-06 ; 0.355349 -4.053788e-06 6.295250e-04 6.286727e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 974 978 -NH2_Lyso_125 CB_Lyso_126 1 0.000000e+00 5.233941e-06 ; 0.362996 -5.233941e-06 1.494825e-04 2.462635e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 974 979 -NH2_Lyso_125 CG_Lyso_126 1 0.000000e+00 2.247446e-06 ; 0.338304 -2.247446e-06 5.262250e-05 6.313025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 974 980 -NH2_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.081907e-06 ; 0.336154 -2.081907e-06 2.405125e-04 2.975050e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 974 981 -NH2_Lyso_125 NE1_Lyso_126 1 0.000000e+00 2.220109e-06 ; 0.337959 -2.220109e-06 6.927500e-06 3.317585e-03 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 974 983 -NH2_Lyso_125 N_Lyso_127 1 0.000000e+00 1.285144e-06 ; 0.322908 -1.285144e-06 6.084500e-05 7.169825e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 974 991 -NH2_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.874269e-06 ; 0.360849 -4.874269e-06 4.864575e-04 1.200710e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 974 992 -NH2_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 5.553155e-03 1.153150e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 974 993 -NH2_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.309624e-06 ; 0.323417 -1.309624e-06 8.499632e-03 1.328704e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 974 994 -NH2_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.093391e-07 ; 0.277590 -2.093391e-07 8.307637e-03 1.015057e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 974 995 -NH2_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.093391e-07 ; 0.277590 -2.093391e-07 8.307637e-03 1.015057e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 974 996 -NH2_Lyso_125 N_Lyso_128 1 0.000000e+00 1.183083e-06 ; 0.320689 -1.183083e-06 1.315300e-04 3.237500e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 974 999 -NH2_Lyso_125 CA_Lyso_128 1 0.000000e+00 1.159452e-04 ; 0.469917 -1.159452e-04 1.763370e-02 4.999660e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 974 1000 -NH2_Lyso_125 CB_Lyso_128 1 2.444694e-03 6.440643e-06 ; 0.371636 2.319849e-01 3.006130e-01 3.302860e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 974 1001 -NH2_Lyso_125 CG_Lyso_128 1 1.558757e-03 2.797398e-06 ; 0.348602 2.171414e-01 4.356552e-01 6.388207e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 974 1002 -NH2_Lyso_125 CD_Lyso_128 1 5.836127e-04 3.791874e-07 ; 0.294299 2.245617e-01 4.137671e-01 5.252035e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 974 1003 -NH2_Lyso_125 OE1_Lyso_128 1 1.904569e-04 3.958030e-08 ; 0.243377 2.291153e-01 3.464899e-01 4.025377e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 974 1004 -NH2_Lyso_125 OE2_Lyso_128 1 1.904569e-04 3.958030e-08 ; 0.243377 2.291153e-01 3.464899e-01 4.025377e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 974 1005 - C_Lyso_125 CG_Lyso_126 1 0.000000e+00 5.577270e-06 ; 0.364923 -5.577270e-06 9.999956e-01 9.426272e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 980 - C_Lyso_125 CD1_Lyso_126 1 0.000000e+00 4.741627e-05 ; 0.436175 -4.741627e-05 7.360998e-01 6.421655e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 981 - C_Lyso_125 CD2_Lyso_126 1 0.000000e+00 3.763663e-06 ; 0.353157 -3.763663e-06 9.944869e-01 2.869301e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 982 - C_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.861986e-06 ; 0.333041 -1.861986e-06 3.988175e-04 1.150662e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 975 983 - C_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.635865e-05 ; 0.399159 -1.635865e-05 1.185257e-02 4.170857e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 984 - C_Lyso_125 CE3_Lyso_126 1 1.383442e-03 5.119482e-06 ; 0.393288 9.346220e-02 8.709589e-01 1.414840e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 985 - C_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.756107e-06 ; 0.353098 -3.756107e-06 1.308838e-02 9.670507e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 987 - C_Lyso_125 O_Lyso_126 1 0.000000e+00 5.939289e-06 ; 0.366841 -5.939289e-06 9.999480e-01 8.757118e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 975 990 - C_Lyso_125 N_Lyso_127 1 0.000000e+00 1.018992e-06 ; 0.316724 -1.018992e-06 1.000000e+00 9.522171e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 975 991 - C_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.852190e-06 ; 0.360713 -4.852190e-06 9.999977e-01 7.730312e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 975 992 - C_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.216671e-05 ; 0.389432 -1.216671e-05 3.160686e-01 1.064658e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 975 993 - C_Lyso_125 CG_Lyso_127 1 1.662047e-03 8.912135e-06 ; 0.418366 7.748983e-02 2.313576e-01 5.127202e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 994 - C_Lyso_125 OD1_Lyso_127 1 4.448044e-04 4.582129e-07 ; 0.317797 1.079471e-01 2.365460e-01 2.899347e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 975 995 - C_Lyso_125 OD2_Lyso_127 1 4.448044e-04 4.582129e-07 ; 0.317797 1.079471e-01 2.365460e-01 2.899347e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 975 996 - C_Lyso_125 C_Lyso_127 1 3.503612e-03 1.847509e-05 ; 0.417201 1.661061e-01 9.202149e-01 3.640152e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 997 - C_Lyso_125 N_Lyso_128 1 2.441862e-03 4.722851e-06 ; 0.352978 3.156298e-01 9.995665e-01 2.159290e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 975 999 - C_Lyso_125 CA_Lyso_128 1 6.027253e-03 3.140943e-05 ; 0.416380 2.891471e-01 9.999962e-01 3.615302e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 975 1000 - C_Lyso_125 CB_Lyso_128 1 5.014226e-03 2.058502e-05 ; 0.400152 3.053490e-01 9.947203e-01 2.624352e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 975 1001 - C_Lyso_125 CG_Lyso_128 1 6.900305e-03 4.939256e-05 ; 0.439001 2.409989e-01 3.869185e-01 3.567620e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 975 1002 - C_Lyso_125 CD_Lyso_128 1 1.471019e-03 6.120947e-06 ; 0.401051 8.838080e-02 7.500155e-03 2.586825e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 1003 - C_Lyso_125 C_Lyso_128 1 7.891180e-03 5.072748e-05 ; 0.431205 3.068884e-01 5.252574e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 975 1006 - C_Lyso_125 N_Lyso_129 1 3.336439e-03 8.186478e-06 ; 0.367256 3.399455e-01 9.989409e-01 1.780975e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 975 1008 - C_Lyso_125 CA_Lyso_129 1 1.016443e-02 7.597597e-05 ; 0.442180 3.399617e-01 9.992551e-01 6.283500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 975 1009 - C_Lyso_125 CB_Lyso_129 1 4.852265e-03 1.731771e-05 ; 0.390923 3.398901e-01 9.978655e-01 1.130660e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 975 1010 - O_Lyso_125 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 976 - O_Lyso_125 CB_Lyso_126 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999968e-01 9.999454e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 976 979 - O_Lyso_125 CG_Lyso_126 1 0.000000e+00 1.692598e-06 ; 0.330405 -1.692598e-06 2.454912e-03 4.018846e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 980 - O_Lyso_125 CD2_Lyso_126 1 0.000000e+00 1.168028e-06 ; 0.320347 -1.168028e-06 1.251850e-03 7.843821e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 982 - O_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.273047e-05 ; 0.390904 -1.273047e-05 2.277142e-02 7.385861e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 985 - O_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 7.361088e-07 ; 0.308256 -7.361088e-07 4.198500e-05 7.392392e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 987 - O_Lyso_125 C_Lyso_126 1 0.000000e+00 4.279728e-07 ; 0.294635 -4.279728e-07 9.999988e-01 9.804018e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 989 - O_Lyso_125 O_Lyso_126 1 0.000000e+00 3.420284e-06 ; 0.350352 -3.420284e-06 9.999949e-01 8.548284e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 976 990 - O_Lyso_125 N_Lyso_127 1 0.000000e+00 9.897949e-07 ; 0.315958 -9.897949e-07 9.997538e-01 5.877619e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 976 991 - O_Lyso_125 CA_Lyso_127 1 0.000000e+00 3.127855e-06 ; 0.347753 -3.127855e-06 9.988068e-01 4.417434e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 976 992 - O_Lyso_125 CB_Lyso_127 1 0.000000e+00 2.130020e-05 ; 0.408036 -2.130020e-05 1.795632e-02 1.196358e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 976 993 - O_Lyso_125 CG_Lyso_127 1 0.000000e+00 9.567566e-06 ; 0.381710 -9.567566e-06 1.153023e-02 1.057027e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 994 - O_Lyso_125 OD1_Lyso_127 1 0.000000e+00 8.311163e-06 ; 0.377258 -8.311163e-06 2.745844e-01 2.044903e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 976 995 - O_Lyso_125 OD2_Lyso_127 1 0.000000e+00 8.311163e-06 ; 0.377258 -8.311163e-06 2.745844e-01 2.044903e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 976 996 - O_Lyso_125 C_Lyso_127 1 1.566810e-03 3.096990e-06 ; 0.354259 1.981677e-01 9.482698e-01 2.010951e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 997 - O_Lyso_125 O_Lyso_127 1 2.347604e-03 1.471951e-05 ; 0.429416 9.360443e-02 4.398030e-01 7.124702e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 976 998 - O_Lyso_125 N_Lyso_128 1 5.473451e-04 2.427303e-07 ; 0.276149 3.085592e-01 9.993587e-01 2.477035e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 976 999 - O_Lyso_125 CA_Lyso_128 1 1.289069e-03 1.534970e-06 ; 0.325565 2.706404e-01 1.000000e+00 5.181267e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 976 1000 - O_Lyso_125 CB_Lyso_128 1 1.196348e-03 1.261888e-06 ; 0.319051 2.835531e-01 9.993774e-01 4.028260e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 976 1001 - O_Lyso_125 CG_Lyso_128 1 2.035935e-03 4.511052e-06 ; 0.361065 2.297154e-01 4.870771e-01 5.593020e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 976 1002 - O_Lyso_125 CD_Lyso_128 1 8.948627e-04 2.820571e-06 ; 0.382910 7.097671e-02 6.175140e-03 1.553270e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 1003 - O_Lyso_125 OE1_Lyso_128 1 1.047513e-03 2.037300e-06 ; 0.353305 1.346492e-01 7.211029e-02 5.258745e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 976 1004 - O_Lyso_125 OE2_Lyso_128 1 1.047513e-03 2.037300e-06 ; 0.353305 1.346492e-01 7.211029e-02 5.258745e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 976 1005 - O_Lyso_125 C_Lyso_128 1 1.836181e-03 2.479401e-06 ; 0.332459 3.399572e-01 9.991687e-01 2.298025e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 1006 - O_Lyso_125 O_Lyso_128 1 7.276996e-03 4.873605e-05 ; 0.434160 2.716401e-01 5.504848e-01 2.797295e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 976 1007 - O_Lyso_125 N_Lyso_129 1 3.784441e-04 1.053088e-07 ; 0.255512 3.399999e-01 9.999973e-01 2.521300e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 976 1008 - O_Lyso_125 CA_Lyso_129 1 1.979566e-03 2.881386e-06 ; 0.336645 3.399998e-01 9.999956e-01 1.175070e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 976 1009 - O_Lyso_125 CB_Lyso_129 1 9.407935e-04 6.584010e-07 ; 0.297966 3.360765e-01 9.999958e-01 1.451525e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 976 1010 - O_Lyso_125 C_Lyso_129 1 0.000000e+00 9.521740e-07 ; 0.314939 -9.521740e-07 4.941575e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 976 1011 - O_Lyso_125 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1012 - O_Lyso_125 N_Lyso_130 1 0.000000e+00 1.074099e-06 ; 0.318117 -1.074099e-06 3.750000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 976 1013 - O_Lyso_125 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1017 - O_Lyso_125 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1024 - O_Lyso_125 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1029 - O_Lyso_125 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1032 - O_Lyso_125 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1040 - O_Lyso_125 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1045 - O_Lyso_125 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1054 - O_Lyso_125 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1060 - O_Lyso_125 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1071 - O_Lyso_125 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1085 - O_Lyso_125 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1097 - O_Lyso_125 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1102 - O_Lyso_125 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1105 - O_Lyso_125 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1111 - O_Lyso_125 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1114 - O_Lyso_125 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1121 - O_Lyso_125 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1128 - O_Lyso_125 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1133 - O_Lyso_125 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1136 - O_Lyso_125 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1147 - O_Lyso_125 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1152 - O_Lyso_125 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1161 - O_Lyso_125 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1172 - O_Lyso_125 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1179 - O_Lyso_125 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1187 - O_Lyso_125 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1194 - O_Lyso_125 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1201 - O_Lyso_125 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1206 - O_Lyso_125 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1217 - O_Lyso_125 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1224 - O_Lyso_125 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1228 - O_Lyso_125 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1235 - O_Lyso_125 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1249 - O_Lyso_125 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 976 1254 - O_Lyso_125 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 976 1255 - O_Lyso_125 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1257 - O_Lyso_125 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1262 - O_Lyso_125 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 976 1274 - O_Lyso_125 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 976 1283 - O_Lyso_125 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 976 1284 - N_Lyso_126 CD1_Lyso_126 1 0.000000e+00 6.049014e-06 ; 0.367401 -6.049014e-06 1.000000e+00 9.168571e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 981 - N_Lyso_126 CD2_Lyso_126 1 0.000000e+00 7.697084e-07 ; 0.309405 -7.697084e-07 1.000000e+00 6.753345e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 982 - N_Lyso_126 NE1_Lyso_126 1 0.000000e+00 1.539989e-06 ; 0.327813 -1.539989e-06 8.348708e-01 3.429324e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 977 983 - N_Lyso_126 CE2_Lyso_126 1 1.240692e-03 4.456863e-06 ; 0.391346 8.634534e-02 9.602028e-01 1.791326e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 984 - N_Lyso_126 CE3_Lyso_126 1 0.000000e+00 2.966034e-06 ; 0.346217 -2.966034e-06 9.991095e-01 2.863087e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 985 - N_Lyso_126 CZ2_Lyso_126 1 0.000000e+00 2.731636e-06 ; 0.343850 -2.731636e-06 6.300000e-06 3.138050e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 986 - N_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 2.383607e-06 ; 0.339967 -2.383607e-06 9.123087e-02 2.821115e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 987 - N_Lyso_126 CA_Lyso_127 1 0.000000e+00 5.323212e-06 ; 0.363508 -5.323212e-06 1.000000e+00 9.999584e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 977 992 - N_Lyso_126 CB_Lyso_127 1 0.000000e+00 6.066041e-06 ; 0.367487 -6.066041e-06 3.397421e-01 1.954924e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 977 993 - N_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.086443e-06 ; 0.336215 -2.086443e-06 1.117526e-01 3.815617e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 994 - N_Lyso_126 OD1_Lyso_127 1 5.808035e-04 7.874944e-07 ; 0.332687 1.070905e-01 1.775298e-01 2.212532e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 977 995 - N_Lyso_126 OD2_Lyso_127 1 5.808035e-04 7.874944e-07 ; 0.332687 1.070905e-01 1.775298e-01 2.212532e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 977 996 - N_Lyso_126 C_Lyso_127 1 0.000000e+00 2.079367e-06 ; 0.336120 -2.079367e-06 1.841038e-01 5.507458e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 997 - N_Lyso_126 N_Lyso_128 1 3.081508e-03 1.030505e-05 ; 0.386706 2.303651e-01 5.170398e-01 5.862532e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 977 999 - N_Lyso_126 CA_Lyso_128 1 1.058431e-02 1.148306e-04 ; 0.470507 2.438974e-01 3.983137e-01 3.471412e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 977 1000 - N_Lyso_126 CB_Lyso_128 1 3.837287e-03 2.953050e-05 ; 0.444332 1.246573e-01 1.518540e-02 9.672925e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 977 1001 - N_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.562034e-06 ; 0.358864 -4.562034e-06 3.853500e-04 1.896065e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 977 1002 - N_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.075712e-06 ; 0.336071 -2.075712e-06 1.117200e-04 2.146500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 977 1003 - N_Lyso_126 OE1_Lyso_128 1 0.000000e+00 3.910017e-07 ; 0.292425 -3.910017e-07 1.288958e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 977 1004 - N_Lyso_126 OE2_Lyso_128 1 0.000000e+00 3.910017e-07 ; 0.292425 -3.910017e-07 1.288958e-03 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 977 1005 - N_Lyso_126 N_Lyso_129 1 1.754742e-03 6.973552e-06 ; 0.397991 1.103856e-01 1.150540e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 977 1008 - N_Lyso_126 CA_Lyso_129 1 1.181011e-02 1.328963e-04 ; 0.473380 2.623825e-01 2.210641e-01 4.999550e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 977 1009 - N_Lyso_126 CB_Lyso_129 1 6.889385e-03 3.739923e-05 ; 0.419225 3.172768e-01 6.428382e-01 9.535650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 977 1010 - N_Lyso_126 CA_Lyso_154 1 0.000000e+00 1.152352e-05 ; 0.387673 -1.152352e-05 4.285500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 977 1208 - N_Lyso_126 CD_Lyso_154 1 0.000000e+00 6.858204e-06 ; 0.371265 -6.858204e-06 4.397500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 977 1211 - CA_Lyso_126 NE1_Lyso_126 1 0.000000e+00 2.373590e-05 ; 0.411734 -2.373590e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 978 983 - CA_Lyso_126 CE2_Lyso_126 1 0.000000e+00 1.181645e-05 ; 0.388485 -1.181645e-05 1.000000e+00 9.999991e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 984 - CA_Lyso_126 CE3_Lyso_126 1 0.000000e+00 3.808189e-06 ; 0.353503 -3.808189e-06 9.999999e-01 9.999863e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 985 - CA_Lyso_126 CZ2_Lyso_126 1 0.000000e+00 1.428966e-05 ; 0.394686 -1.428966e-05 3.371249e-01 1.268201e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 986 - CA_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 7.046609e-06 ; 0.372105 -7.046609e-06 9.986506e-01 4.038217e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 987 - CA_Lyso_126 CH2_Lyso_126 1 5.359430e-03 8.256891e-05 ; 0.498827 8.696823e-02 8.737719e-02 1.610458e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 988 - CA_Lyso_126 CB_Lyso_127 1 0.000000e+00 4.443113e-05 ; 0.433818 -4.443113e-05 9.999992e-01 9.999889e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 993 - CA_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.097608e-05 ; 0.407515 -2.097608e-05 9.447348e-01 7.591587e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 994 - CA_Lyso_126 OD1_Lyso_127 1 0.000000e+00 5.514598e-06 ; 0.364580 -5.514598e-06 3.971000e-01 2.864627e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 978 995 - CA_Lyso_126 OD2_Lyso_127 1 0.000000e+00 5.514598e-06 ; 0.364580 -5.514598e-06 3.971000e-01 2.864627e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 978 996 - CA_Lyso_126 C_Lyso_127 1 0.000000e+00 1.148926e-05 ; 0.387577 -1.148926e-05 1.000000e+00 9.999887e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 997 - CA_Lyso_126 O_Lyso_127 1 0.000000e+00 5.487909e-05 ; 0.441520 -5.487909e-05 8.522964e-02 7.896855e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 978 998 - CA_Lyso_126 N_Lyso_128 1 0.000000e+00 5.153135e-06 ; 0.362526 -5.153135e-06 9.999979e-01 4.191620e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 999 - CA_Lyso_126 CA_Lyso_128 1 0.000000e+00 2.950662e-05 ; 0.419270 -2.950662e-05 1.000000e+00 4.200462e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 978 1000 - CA_Lyso_126 CB_Lyso_128 1 7.019155e-03 1.511275e-04 ; 0.527444 8.150160e-02 5.771063e-01 1.182968e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 1001 - CA_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.029022e-04 ; 0.521315 -4.029022e-04 6.559905e-03 1.286311e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 1002 - CA_Lyso_126 CD_Lyso_128 1 0.000000e+00 8.382136e-06 ; 0.377525 -8.382136e-06 2.403475e-04 1.066777e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1003 - CA_Lyso_126 OE1_Lyso_128 1 0.000000e+00 4.005411e-06 ; 0.354994 -4.005411e-06 1.319652e-03 4.674657e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 978 1004 - CA_Lyso_126 OE2_Lyso_128 1 0.000000e+00 4.005411e-06 ; 0.354994 -4.005411e-06 1.319652e-03 4.674657e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 978 1005 - CA_Lyso_126 C_Lyso_128 1 9.025615e-03 1.231886e-04 ; 0.488858 1.653191e-01 6.817264e-01 2.738335e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1006 - CA_Lyso_126 N_Lyso_129 1 4.817937e-03 2.308200e-05 ; 0.410584 2.514136e-01 9.999298e-01 7.529670e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1008 - CA_Lyso_126 CA_Lyso_129 1 6.781456e-03 5.877207e-05 ; 0.453219 1.956208e-01 9.999923e-01 2.228306e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 978 1009 - CA_Lyso_126 CB_Lyso_129 1 2.586710e-03 8.329598e-06 ; 0.384278 2.008220e-01 9.999997e-01 2.013971e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 978 1010 - CA_Lyso_126 C_Lyso_129 1 1.682700e-02 2.395701e-04 ; 0.492309 2.954751e-01 4.207131e-01 8.997150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1011 - CA_Lyso_126 N_Lyso_130 1 1.207093e-02 1.089446e-04 ; 0.456293 3.343611e-01 8.961465e-01 2.914375e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1013 - CA_Lyso_126 CA_Lyso_130 1 3.586724e-02 9.537390e-04 ; 0.546330 3.372146e-01 9.472773e-01 1.057980e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 978 1014 - CA_Lyso_126 CB_Lyso_130 1 2.203411e-02 3.690355e-04 ; 0.505819 3.288994e-01 8.058517e-01 6.430575e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 978 1015 - CA_Lyso_126 CA_Lyso_153 1 3.050188e-02 9.675948e-04 ; 0.562636 2.403807e-01 1.441163e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 978 1203 - CA_Lyso_126 CB_Lyso_153 1 6.817349e-03 1.293067e-04 ; 0.516417 8.985662e-02 7.718512e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 978 1204 - CA_Lyso_126 C_Lyso_153 1 1.422393e-02 1.609280e-04 ; 0.473808 3.143024e-01 6.067131e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1205 - CA_Lyso_126 O_Lyso_153 1 5.944455e-03 2.744892e-05 ; 0.408071 3.218392e-01 7.024757e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 978 1206 - CA_Lyso_126 N_Lyso_154 1 1.158883e-02 1.176872e-04 ; 0.465352 2.852921e-01 3.451364e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1207 - CA_Lyso_126 CA_Lyso_154 1 7.577559e-03 4.222093e-05 ; 0.421049 3.399937e-01 9.998771e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 978 1208 - CA_Lyso_126 CB_Lyso_154 1 1.327295e-02 1.297844e-04 ; 0.462426 3.393533e-01 9.875029e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 1209 - CA_Lyso_126 CG_Lyso_154 1 8.509541e-03 5.335427e-05 ; 0.429415 3.392994e-01 9.864692e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 1210 - CA_Lyso_126 CD_Lyso_154 1 1.607269e-02 2.037139e-04 ; 0.482861 3.170272e-01 6.397260e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 978 1211 - CA_Lyso_126 NE_Lyso_154 1 5.386345e-03 4.272724e-05 ; 0.446583 1.697553e-01 3.649893e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1212 - CA_Lyso_126 CZ_Lyso_154 1 3.296150e-03 2.574283e-05 ; 0.445425 1.055110e-01 1.046490e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1213 - CA_Lyso_126 NH1_Lyso_154 1 1.763749e-03 1.087907e-05 ; 0.428245 7.148610e-02 5.400005e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1214 - CA_Lyso_126 NH2_Lyso_154 1 1.763749e-03 1.087907e-05 ; 0.428245 7.148610e-02 5.400005e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 978 1215 - CA_Lyso_126 C_Lyso_154 1 1.464012e-02 1.615917e-04 ; 0.471859 3.315968e-01 8.492482e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 978 1216 - CA_Lyso_126 O_Lyso_154 1 7.672466e-03 4.483818e-05 ; 0.424410 3.282177e-01 7.952397e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 978 1217 - CB_Lyso_126 CZ2_Lyso_126 1 0.000000e+00 8.850823e-06 ; 0.379241 -8.850823e-06 9.987534e-01 9.997142e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 986 - CB_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 1.003337e-05 ; 0.383225 -1.003337e-05 9.999927e-01 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 987 - CB_Lyso_126 CH2_Lyso_126 1 0.000000e+00 4.824579e-05 ; 0.436806 -4.824579e-05 1.144680e-01 5.756608e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 988 - CB_Lyso_126 CA_Lyso_127 1 0.000000e+00 2.539126e-05 ; 0.414054 -2.539126e-05 9.999917e-01 9.999952e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 992 - CB_Lyso_126 CB_Lyso_127 1 0.000000e+00 1.659821e-05 ; 0.399643 -1.659821e-05 9.645211e-01 4.724193e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 979 993 - CB_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.021392e-05 ; 0.383795 -1.021392e-05 2.520480e-01 8.265418e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 994 - CB_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.968573e-06 ; 0.346241 -2.968573e-06 1.102320e-01 3.538684e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 979 995 - CB_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.968573e-06 ; 0.346241 -2.968573e-06 1.102320e-01 3.538684e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 979 996 - CB_Lyso_126 C_Lyso_127 1 0.000000e+00 9.335095e-05 ; 0.461505 -9.335095e-05 3.215416e-02 6.555939e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 997 - CB_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.901797e-04 ; 0.489700 -1.901797e-04 4.721467e-02 2.561689e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 1009 - CB_Lyso_126 CB_Lyso_129 1 7.044463e-03 8.449831e-05 ; 0.478446 1.468209e-01 3.476627e-01 2.001025e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 979 1010 - CB_Lyso_126 CA_Lyso_130 1 0.000000e+00 5.234437e-05 ; 0.439784 -5.234437e-05 1.886750e-05 6.287075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 1014 - CB_Lyso_126 CB_Lyso_130 1 0.000000e+00 1.223211e-05 ; 0.389606 -1.223211e-05 8.936175e-04 5.221200e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 979 1015 - CB_Lyso_126 O_Lyso_150 1 0.000000e+00 3.691018e-06 ; 0.352584 -3.691018e-06 5.522500e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 979 1187 - CB_Lyso_126 CA_Lyso_153 1 2.221249e-02 4.475851e-04 ; 0.521651 2.755872e-01 2.857805e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 1203 - CB_Lyso_126 CB_Lyso_153 1 2.555452e-03 2.023260e-05 ; 0.446441 8.069075e-02 6.458440e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 979 1204 - CB_Lyso_126 C_Lyso_153 1 6.827232e-03 3.511135e-05 ; 0.415464 3.318806e-01 8.539488e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 1205 - CB_Lyso_126 O_Lyso_153 1 1.995447e-03 2.972441e-06 ; 0.337945 3.348937e-01 9.054766e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 979 1206 - CB_Lyso_126 N_Lyso_154 1 6.338947e-03 3.070735e-05 ; 0.411343 3.271387e-01 7.787286e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 979 1207 - CB_Lyso_126 CA_Lyso_154 1 2.150369e-03 3.400103e-06 ; 0.341321 3.399963e-01 9.999274e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 1208 - CB_Lyso_126 CB_Lyso_154 1 5.768836e-03 2.450284e-05 ; 0.402428 3.395470e-01 9.912306e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 979 1209 - CB_Lyso_126 CG_Lyso_154 1 3.314694e-03 8.089774e-06 ; 0.366929 3.395396e-01 9.910870e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 979 1210 - CB_Lyso_126 CD_Lyso_154 1 6.550711e-03 3.419035e-05 ; 0.416488 3.137714e-01 6.004804e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 979 1211 - CB_Lyso_126 NE_Lyso_154 1 1.851216e-03 4.672703e-06 ; 0.368993 1.833522e-01 4.754509e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 979 1212 - CB_Lyso_126 CZ_Lyso_154 1 7.564454e-04 1.271027e-06 ; 0.344797 1.125487e-01 1.199965e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 1213 - CB_Lyso_126 NH1_Lyso_154 1 4.275960e-04 5.338238e-07 ; 0.328141 8.562674e-02 7.109060e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 979 1214 - CB_Lyso_126 NH2_Lyso_154 1 4.275960e-04 5.338238e-07 ; 0.328141 8.562674e-02 7.109060e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 979 1215 - CB_Lyso_126 C_Lyso_154 1 3.285427e-03 7.940285e-06 ; 0.366331 3.398502e-01 9.970918e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 979 1216 - CB_Lyso_126 O_Lyso_154 1 9.948847e-04 7.281237e-07 ; 0.300196 3.398446e-01 9.969833e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 979 1217 - CB_Lyso_126 N_Lyso_155 1 4.770503e-03 3.743803e-05 ; 0.445784 1.519691e-01 2.582707e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 979 1218 - CB_Lyso_126 CA_Lyso_155 1 2.389770e-02 5.450756e-04 ; 0.532537 2.619362e-01 2.191541e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 979 1219 - CG_Lyso_126 CH2_Lyso_126 1 0.000000e+00 4.017758e-06 ; 0.355085 -4.017758e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 980 988 - CG_Lyso_126 O_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.044406e-01 6.896167e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 980 990 - CG_Lyso_126 N_Lyso_127 1 0.000000e+00 2.634263e-05 ; 0.415325 -2.634263e-05 9.540506e-01 8.154335e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 980 991 - CG_Lyso_126 CA_Lyso_127 1 0.000000e+00 2.126150e-04 ; 0.494272 -2.126150e-04 2.368224e-02 4.520619e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 980 992 - CG_Lyso_126 CB_Lyso_127 1 0.000000e+00 9.225896e-06 ; 0.380555 -9.225896e-06 5.177500e-06 4.608212e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 980 993 - CG_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.310620e-06 ; 0.339087 -2.310620e-06 6.155750e-05 1.033683e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 980 994 - CG_Lyso_126 OD1_Lyso_127 1 0.000000e+00 5.318217e-07 ; 0.300018 -5.318217e-07 1.485850e-04 6.689207e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 980 995 - CG_Lyso_126 OD2_Lyso_127 1 0.000000e+00 5.318217e-07 ; 0.300018 -5.318217e-07 1.485850e-04 6.689207e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 980 996 - CG_Lyso_126 CB_Lyso_153 1 0.000000e+00 6.013388e-06 ; 0.367220 -6.013388e-06 2.221375e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 980 1204 - CG_Lyso_126 C_Lyso_153 1 4.677687e-03 2.384135e-05 ; 0.414843 2.294413e-01 1.165008e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 980 1205 - CG_Lyso_126 O_Lyso_153 1 2.142534e-03 3.600299e-06 ; 0.344801 3.187549e-01 6.615831e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 980 1206 - CG_Lyso_126 N_Lyso_154 1 1.386484e-03 5.624403e-06 ; 0.399356 8.544631e-02 7.084162e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 980 1207 - CG_Lyso_126 CA_Lyso_154 1 6.519399e-03 3.131690e-05 ; 0.410767 3.392942e-01 9.863684e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 980 1208 - CG_Lyso_126 CB_Lyso_154 1 7.292057e-03 6.104814e-05 ; 0.450613 2.177548e-01 9.281893e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 980 1209 - CG_Lyso_126 CG_Lyso_154 1 7.871132e-03 5.640835e-05 ; 0.439087 2.745814e-01 2.802452e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 980 1210 - CG_Lyso_126 CD_Lyso_154 1 1.831613e-03 8.649159e-06 ; 0.409597 9.696917e-02 8.863377e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 980 1211 - CG_Lyso_126 C_Lyso_154 1 5.717612e-03 2.476465e-05 ; 0.403741 3.300178e-01 8.235685e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 980 1216 - CG_Lyso_126 O_Lyso_154 1 1.437721e-03 1.527416e-06 ; 0.319434 3.383231e-01 9.679173e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 980 1217 - CG_Lyso_126 CA_Lyso_155 1 0.000000e+00 1.367899e-05 ; 0.393252 -1.367899e-05 9.788800e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 980 1219 -CD1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 3.387112e-06 ; 0.350068 -3.387112e-06 1.000000e+00 9.999712e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 981 987 -CD1_Lyso_126 CH2_Lyso_126 1 0.000000e+00 3.543787e-06 ; 0.351390 -3.543787e-06 1.000000e+00 9.999996e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 981 988 -CD1_Lyso_126 C_Lyso_126 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 8.216219e-01 9.670949e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 981 989 -CD1_Lyso_126 O_Lyso_126 1 0.000000e+00 4.332375e-06 ; 0.357323 -4.332375e-06 8.389500e-05 3.170575e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 981 990 -CD1_Lyso_126 N_Lyso_127 1 0.000000e+00 2.685899e-05 ; 0.415998 -2.685899e-05 1.482548e-02 4.200428e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 981 991 -CD1_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.661904e-05 ; 0.399684 -1.661904e-05 2.272820e-03 3.433463e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 981 992 -CD1_Lyso_126 CB_Lyso_127 1 0.000000e+00 6.502232e-06 ; 0.369620 -6.502232e-06 4.369700e-04 9.543862e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 981 993 -CD1_Lyso_126 CG_Lyso_127 1 0.000000e+00 4.134570e-06 ; 0.355934 -4.134570e-06 1.030402e-03 2.455061e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 981 994 -CD1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.522290e-06 ; 0.327498 -1.522290e-06 1.024910e-03 1.282781e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 981 995 -CD1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.522290e-06 ; 0.327498 -1.522290e-06 1.024910e-03 1.282781e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 981 996 -CD1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.708316e-05 ; 0.400603 -1.708316e-05 1.745175e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 981 1203 -CD1_Lyso_126 CB_Lyso_153 1 0.000000e+00 7.078875e-06 ; 0.372246 -7.078875e-06 5.003750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 981 1204 -CD1_Lyso_126 O_Lyso_153 1 6.911263e-04 8.144081e-07 ; 0.324998 1.466266e-01 2.327862e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 981 1206 -CD1_Lyso_126 N_Lyso_154 1 0.000000e+00 1.718229e-06 ; 0.330819 -1.718229e-06 5.354625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 981 1207 -CD1_Lyso_126 CA_Lyso_154 1 1.018223e-02 8.329433e-05 ; 0.448878 3.111793e-01 5.709633e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 981 1208 -CD1_Lyso_126 CG_Lyso_154 1 3.282173e-03 1.924380e-05 ; 0.424641 1.399497e-01 2.044425e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 981 1210 -CD1_Lyso_126 NE_Lyso_154 1 0.000000e+00 1.604666e-06 ; 0.328939 -1.604666e-06 8.809200e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 981 1212 -CD1_Lyso_126 C_Lyso_154 1 5.511468e-03 2.823972e-05 ; 0.415208 2.689145e-01 2.510046e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 981 1216 -CD1_Lyso_126 O_Lyso_154 1 1.716298e-03 2.219580e-06 ; 0.330075 3.317832e-01 8.523331e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 981 1217 -CD1_Lyso_126 N_Lyso_155 1 0.000000e+00 2.444345e-06 ; 0.340680 -2.444345e-06 2.219750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 981 1218 -CD2_Lyso_126 C_Lyso_126 1 0.000000e+00 2.518966e-05 ; 0.413779 -2.518966e-05 8.978853e-01 7.222016e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 982 989 -CD2_Lyso_126 O_Lyso_126 1 0.000000e+00 2.464229e-06 ; 0.340910 -2.464229e-06 4.700000e-07 2.025116e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 982 990 -CD2_Lyso_126 CB_Lyso_129 1 0.000000e+00 8.933619e-06 ; 0.379535 -8.933619e-06 1.513750e-05 5.490865e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 982 1010 -CD2_Lyso_126 CA_Lyso_153 1 6.525589e-03 8.515845e-05 ; 0.485216 1.250120e-01 1.529049e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 982 1203 -CD2_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.267423e-06 ; 0.363189 -5.267423e-06 6.307050e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 982 1204 -CD2_Lyso_126 C_Lyso_153 1 5.009356e-03 2.776247e-05 ; 0.420674 2.259673e-01 1.088909e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 982 1205 -CD2_Lyso_126 O_Lyso_153 1 1.819572e-03 2.526274e-06 ; 0.334004 3.276407e-01 7.863679e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 982 1206 -CD2_Lyso_126 N_Lyso_154 1 0.000000e+00 1.633980e-06 ; 0.329436 -1.633980e-06 7.746900e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 982 1207 -CD2_Lyso_126 CA_Lyso_154 1 1.180120e-02 1.077502e-04 ; 0.457174 3.231278e-01 7.203005e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 982 1208 -CD2_Lyso_126 CD_Lyso_154 1 0.000000e+00 6.702014e-06 ; 0.370553 -6.702014e-06 9.158975e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 982 1211 -CD2_Lyso_126 NE_Lyso_154 1 0.000000e+00 2.161615e-06 ; 0.337208 -2.161615e-06 7.666250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 982 1212 -CD2_Lyso_126 CZ_Lyso_154 1 0.000000e+00 4.216913e-06 ; 0.356519 -4.216913e-06 2.190250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 982 1213 -CD2_Lyso_126 NH1_Lyso_154 1 0.000000e+00 2.182094e-06 ; 0.337473 -2.182094e-06 7.008000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 982 1214 -CD2_Lyso_126 NH2_Lyso_154 1 0.000000e+00 2.182094e-06 ; 0.337473 -2.182094e-06 7.008000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 982 1215 -CD2_Lyso_126 C_Lyso_154 1 5.204777e-03 3.021482e-05 ; 0.423939 2.241425e-01 1.050948e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 982 1216 -CD2_Lyso_126 O_Lyso_154 1 2.173890e-03 4.170359e-06 ; 0.352497 2.832969e-01 3.320021e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 982 1217 -CD2_Lyso_126 CA_Lyso_155 1 0.000000e+00 2.048723e-05 ; 0.406715 -2.048723e-05 3.111500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 982 1219 -NE1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 2.305984e-06 ; 0.339030 -2.305984e-06 9.999956e-01 9.999794e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 983 987 -NE1_Lyso_126 C_Lyso_126 1 0.000000e+00 2.702929e-06 ; 0.343547 -2.702929e-06 6.039500e-05 2.849436e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 983 989 -NE1_Lyso_126 N_Lyso_127 1 0.000000e+00 1.460682e-06 ; 0.326372 -1.460682e-06 5.449000e-05 1.100194e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 983 991 -NE1_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.621544e-05 ; 0.398866 -1.621544e-05 5.140000e-06 1.262921e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 983 992 -NE1_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.963605e-06 ; 0.334519 -1.963605e-06 3.508750e-05 8.654687e-03 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 983 994 -NE1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 9.025582e-07 ; 0.313538 -9.025582e-07 3.134500e-05 5.499442e-03 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 983 995 -NE1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 9.025582e-07 ; 0.313538 -9.025582e-07 3.134500e-05 5.499442e-03 0.005246 0.001345 5.096616e-07 0.433486 True md_ensemble 983 996 -NE1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.476875e-05 ; 0.395772 -1.476875e-05 5.403500e-05 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 983 1203 -NE1_Lyso_126 C_Lyso_153 1 0.000000e+00 2.463024e-06 ; 0.340896 -2.463024e-06 2.663625e-04 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 983 1205 -NE1_Lyso_126 N_Lyso_154 1 0.000000e+00 2.604261e-06 ; 0.342484 -2.604261e-06 3.075000e-07 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 983 1207 -NE1_Lyso_126 CA_Lyso_154 1 3.170628e-03 2.539102e-05 ; 0.447290 9.898067e-02 9.216933e-03 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 983 1208 -NE1_Lyso_126 CB_Lyso_154 1 0.000000e+00 6.516698e-06 ; 0.369688 -6.516698e-06 1.318125e-04 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 983 1209 -NE1_Lyso_126 CG_Lyso_154 1 0.000000e+00 5.224547e-06 ; 0.362942 -5.224547e-06 7.750025e-04 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 983 1210 -NE1_Lyso_126 CD_Lyso_154 1 0.000000e+00 6.012393e-06 ; 0.367215 -6.012393e-06 2.631600e-04 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 983 1211 -NE1_Lyso_126 NE_Lyso_154 1 0.000000e+00 1.581373e-06 ; 0.328538 -1.581373e-06 1.110850e-04 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 983 1212 -NE1_Lyso_126 CZ_Lyso_154 1 0.000000e+00 2.863487e-06 ; 0.345203 -2.863487e-06 6.987000e-05 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 983 1213 -NE1_Lyso_126 NH1_Lyso_154 1 0.000000e+00 1.468228e-06 ; 0.326512 -1.468228e-06 2.131000e-04 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 983 1214 -NE1_Lyso_126 NH2_Lyso_154 1 0.000000e+00 1.468228e-06 ; 0.326512 -1.468228e-06 2.131000e-04 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 983 1215 -NE1_Lyso_126 O_Lyso_154 1 1.537840e-03 2.957783e-06 ; 0.352649 1.998923e-01 6.558241e-02 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 983 1217 -NE1_Lyso_126 CA_Lyso_155 1 0.000000e+00 1.499918e-05 ; 0.396283 -1.499918e-05 4.635500e-05 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 983 1219 -CE2_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.605161e-05 ; 0.398529 -1.605161e-05 2.942875e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 984 1203 -CE2_Lyso_126 CB_Lyso_153 1 0.000000e+00 6.755667e-06 ; 0.370799 -6.755667e-06 7.864250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 984 1204 -CE2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.744903e-06 ; 0.343988 -2.744903e-06 9.268325e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 984 1205 -CE2_Lyso_126 O_Lyso_153 1 1.467831e-03 3.286680e-06 ; 0.361699 1.638834e-01 3.256050e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 984 1206 -CE2_Lyso_126 N_Lyso_154 1 0.000000e+00 2.897673e-06 ; 0.345545 -2.897673e-06 3.042500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 984 1207 -CE2_Lyso_126 CA_Lyso_154 1 5.080114e-03 5.092487e-05 ; 0.464347 1.266943e-01 1.579896e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 984 1208 -CE2_Lyso_126 CB_Lyso_154 1 0.000000e+00 7.356903e-06 ; 0.373443 -7.356903e-06 4.623525e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 984 1209 -CE2_Lyso_126 CG_Lyso_154 1 0.000000e+00 6.691709e-06 ; 0.370506 -6.691709e-06 9.258025e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 984 1210 -CE2_Lyso_126 CD_Lyso_154 1 0.000000e+00 8.789293e-06 ; 0.379021 -8.789293e-06 1.036675e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 984 1211 -CE2_Lyso_126 O_Lyso_154 1 1.521333e-03 3.593305e-06 ; 0.364932 1.610255e-01 3.080043e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 984 1217 -CE3_Lyso_126 C_Lyso_126 1 0.000000e+00 2.242300e-05 ; 0.409787 -2.242300e-05 3.230600e-01 3.266131e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 985 989 -CE3_Lyso_126 O_Lyso_126 1 0.000000e+00 2.503444e-06 ; 0.341359 -2.503444e-06 1.094125e-04 1.125136e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 985 990 -CE3_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.990190e-05 ; 0.405734 -1.990190e-05 6.652500e-06 8.582310e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 985 1009 -CE3_Lyso_126 CB_Lyso_129 1 3.724431e-03 2.940891e-05 ; 0.446241 1.179182e-01 7.616323e-02 7.689947e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 985 1010 -CE3_Lyso_126 CA_Lyso_153 1 1.298239e-02 1.551158e-04 ; 0.478135 2.716398e-01 2.646650e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 985 1203 -CE3_Lyso_126 CB_Lyso_153 1 4.146748e-03 2.781640e-05 ; 0.434276 1.545448e-01 2.715357e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 985 1204 -CE3_Lyso_126 C_Lyso_153 1 5.450131e-03 2.492567e-05 ; 0.407418 2.979251e-01 4.412414e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 985 1205 -CE3_Lyso_126 O_Lyso_153 1 1.187328e-03 1.052410e-06 ; 0.309934 3.348856e-01 9.053339e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 985 1206 -CE3_Lyso_126 N_Lyso_154 1 1.381054e-03 5.871570e-06 ; 0.402492 8.120956e-02 6.523925e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 985 1207 -CE3_Lyso_126 CA_Lyso_154 1 6.722582e-03 3.721905e-05 ; 0.420602 3.035617e-01 4.923541e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 985 1208 -CE3_Lyso_126 CD_Lyso_154 1 0.000000e+00 7.163772e-06 ; 0.372616 -7.163772e-06 5.656175e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 985 1211 -CE3_Lyso_126 C_Lyso_154 1 2.751000e-03 1.206524e-05 ; 0.404583 1.568141e-01 2.837862e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 985 1216 -CE3_Lyso_126 O_Lyso_154 1 1.042050e-03 1.501303e-06 ; 0.336070 1.808211e-01 4.526164e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 985 1217 -CZ2_Lyso_126 CA_Lyso_153 1 0.000000e+00 2.174668e-05 ; 0.408742 -2.174668e-05 1.644000e-05 2.450350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 986 1203 -CZ2_Lyso_126 C_Lyso_153 1 0.000000e+00 3.907244e-06 ; 0.354260 -3.907244e-06 4.815750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 986 1205 -CZ2_Lyso_126 CA_Lyso_154 1 0.000000e+00 1.308526e-05 ; 0.391801 -1.308526e-05 1.322350e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 986 1208 -CZ2_Lyso_126 CB_Lyso_154 1 0.000000e+00 9.402269e-06 ; 0.381156 -9.402269e-06 5.467250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 986 1209 -CZ2_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.758889e-06 ; 0.375103 -7.758889e-06 3.039100e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 986 1210 -CZ2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.832261e-06 ; 0.344888 -2.832261e-06 7.421200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 986 1216 -CZ3_Lyso_126 CB_Lyso_129 1 0.000000e+00 4.156756e-06 ; 0.356093 -4.156756e-06 8.166275e-04 7.472837e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 987 1010 -CZ3_Lyso_126 CA_Lyso_153 1 9.315262e-03 1.173431e-04 ; 0.482366 1.848727e-01 4.897181e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 987 1203 -CZ3_Lyso_126 CB_Lyso_153 1 2.246086e-03 1.514555e-05 ; 0.434653 8.327365e-02 6.791102e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 987 1204 -CZ3_Lyso_126 C_Lyso_153 1 3.118410e-03 1.491534e-05 ; 0.410472 1.629947e-01 3.200265e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 987 1205 -CZ3_Lyso_126 O_Lyso_153 1 1.807326e-03 2.845942e-06 ; 0.341087 2.869373e-01 3.563559e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 987 1206 -CZ3_Lyso_126 N_Lyso_154 1 0.000000e+00 1.592197e-06 ; 0.328725 -1.592197e-06 9.304150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 987 1207 -CZ3_Lyso_126 CA_Lyso_154 1 1.299070e-03 3.159093e-06 ; 0.366709 1.335496e-01 1.805187e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 987 1208 -CZ3_Lyso_126 CB_Lyso_154 1 0.000000e+00 6.451703e-06 ; 0.369380 -6.451703e-06 1.189372e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 987 1209 -CZ3_Lyso_126 CG_Lyso_154 1 0.000000e+00 6.801942e-06 ; 0.371010 -6.801942e-06 8.251775e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 987 1210 -CZ3_Lyso_126 N_Lyso_155 1 0.000000e+00 3.354873e-06 ; 0.349789 -3.354873e-06 4.100000e-07 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 987 1218 -CZ3_Lyso_126 CA_Lyso_155 1 0.000000e+00 2.309296e-05 ; 0.410793 -2.309296e-05 8.312500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 987 1219 -CH2_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.590057e-05 ; 0.398215 -1.590057e-05 3.176875e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 988 1203 -CH2_Lyso_126 CB_Lyso_153 1 0.000000e+00 6.971099e-06 ; 0.371771 -6.971099e-06 5.818000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 988 1204 -CH2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.999870e-06 ; 0.346544 -2.999870e-06 4.844775e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 988 1205 -CH2_Lyso_126 O_Lyso_153 1 8.085317e-04 1.757429e-06 ; 0.359912 9.299429e-02 8.204107e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 988 1206 -CH2_Lyso_126 N_Lyso_154 1 0.000000e+00 2.290273e-06 ; 0.338837 -2.290273e-06 4.361500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 988 1207 -CH2_Lyso_126 CB_Lyso_154 1 0.000000e+00 8.217265e-06 ; 0.376901 -8.217265e-06 1.883450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 988 1209 -CH2_Lyso_126 CG_Lyso_154 1 0.000000e+00 8.446837e-06 ; 0.377767 -8.446837e-06 1.482125e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 988 1210 -CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.650657e-06 ; 0.342988 -2.650657e-06 1.177982e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 988 1216 -CH2_Lyso_126 CA_Lyso_155 1 0.000000e+00 2.348075e-05 ; 0.411364 -2.348075e-05 6.830000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 988 1219 - C_Lyso_126 CG_Lyso_127 1 0.000000e+00 6.821105e-06 ; 0.371097 -6.821105e-06 9.763831e-01 9.212485e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 989 994 - C_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.442874e-06 ; 0.340663 -2.442874e-06 4.345306e-01 3.415385e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 989 995 - C_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.442874e-06 ; 0.340663 -2.442874e-06 4.345306e-01 3.415385e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 989 996 - C_Lyso_126 O_Lyso_127 1 0.000000e+00 6.201270e-06 ; 0.368163 -6.201270e-06 9.991172e-01 9.567276e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 989 998 - C_Lyso_126 N_Lyso_128 1 0.000000e+00 1.503240e-06 ; 0.327154 -1.503240e-06 1.000000e+00 9.789311e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 999 - C_Lyso_126 CA_Lyso_128 1 0.000000e+00 5.490638e-06 ; 0.364448 -5.490638e-06 9.999977e-01 8.752312e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 989 1000 - C_Lyso_126 CB_Lyso_128 1 0.000000e+00 1.286444e-05 ; 0.391245 -1.286444e-05 3.219537e-01 2.433662e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 989 1001 - C_Lyso_126 CG_Lyso_128 1 0.000000e+00 6.177369e-06 ; 0.368044 -6.177369e-06 1.015142e-03 1.984146e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 989 1002 - C_Lyso_126 OE1_Lyso_128 1 0.000000e+00 8.405497e-07 ; 0.311683 -8.405497e-07 5.136975e-04 2.785002e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 989 1004 - C_Lyso_126 OE2_Lyso_128 1 0.000000e+00 8.405497e-07 ; 0.311683 -8.405497e-07 5.136975e-04 2.785002e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 989 1005 - C_Lyso_126 C_Lyso_128 1 3.079459e-03 1.507729e-05 ; 0.412074 1.572409e-01 9.540500e-01 4.484028e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 989 1006 - C_Lyso_126 N_Lyso_129 1 1.641102e-03 2.894868e-06 ; 0.347602 2.325853e-01 9.998039e-01 1.085742e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1008 - C_Lyso_126 CA_Lyso_129 1 3.675794e-03 1.621233e-05 ; 0.404963 2.083516e-01 9.999971e-01 1.739663e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 989 1009 - C_Lyso_126 CB_Lyso_129 1 2.536349e-03 7.277031e-06 ; 0.376956 2.210059e-01 9.996014e-01 1.359650e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 989 1010 - C_Lyso_126 C_Lyso_129 1 7.730602e-03 4.666658e-05 ; 0.426709 3.201553e-01 6.798462e-01 4.837275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 989 1011 - C_Lyso_126 N_Lyso_130 1 3.189915e-03 7.484106e-06 ; 0.364525 3.399055e-01 9.981644e-01 2.501575e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1013 - C_Lyso_126 CA_Lyso_130 1 1.036135e-02 7.895416e-05 ; 0.443602 3.399361e-01 9.987590e-01 2.501825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 989 1014 - C_Lyso_126 CB_Lyso_130 1 5.187137e-03 1.979001e-05 ; 0.395294 3.398986e-01 9.980308e-01 4.881675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 989 1015 - C_Lyso_126 CA_Lyso_153 1 0.000000e+00 2.078140e-05 ; 0.407199 -2.078140e-05 2.680750e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 989 1203 - C_Lyso_126 O_Lyso_153 1 1.075322e-03 3.482932e-06 ; 0.384652 8.299890e-02 6.754917e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 989 1206 - C_Lyso_126 N_Lyso_154 1 1.537013e-03 7.418314e-06 ; 0.411091 7.961412e-02 6.324635e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1207 - C_Lyso_126 CA_Lyso_154 1 5.964337e-03 2.617858e-05 ; 0.404636 3.397177e-01 9.945262e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 989 1208 - C_Lyso_126 CB_Lyso_154 1 6.415893e-03 3.044540e-05 ; 0.409931 3.380123e-01 9.620858e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 989 1209 - C_Lyso_126 CG_Lyso_154 1 3.072377e-03 6.959063e-06 ; 0.362393 3.391081e-01 9.828063e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 989 1210 - C_Lyso_126 CD_Lyso_154 1 4.219013e-03 1.349822e-05 ; 0.383864 3.296744e-01 8.180882e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 989 1211 - C_Lyso_126 NE_Lyso_154 1 3.088234e-03 9.988096e-06 ; 0.384558 2.387138e-01 1.395199e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1212 - C_Lyso_126 CZ_Lyso_154 1 2.851612e-03 1.234773e-05 ; 0.403722 1.646394e-01 3.304274e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 989 1213 - C_Lyso_126 NH1_Lyso_154 1 9.389780e-04 2.488185e-06 ; 0.371996 8.858665e-02 7.530237e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1214 - C_Lyso_126 NH2_Lyso_154 1 9.389780e-04 2.488185e-06 ; 0.371996 8.858665e-02 7.530237e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 989 1215 - C_Lyso_126 C_Lyso_154 1 3.855500e-03 2.504351e-05 ; 0.431952 1.483906e-01 2.409097e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 989 1216 - C_Lyso_126 O_Lyso_154 1 1.602989e-03 5.601870e-06 ; 0.389553 1.146748e-01 1.250615e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 989 1217 - O_Lyso_126 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 990 - O_Lyso_126 CB_Lyso_127 1 0.000000e+00 2.944216e-05 ; 0.419193 -2.944216e-05 1.000000e+00 9.999328e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 990 993 - O_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.546531e-05 ; 0.397295 -1.546531e-05 8.544090e-03 2.070716e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 994 - O_Lyso_126 OD1_Lyso_127 1 0.000000e+00 3.620369e-05 ; 0.426477 -3.620369e-05 2.392510e-01 3.267426e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 990 995 - O_Lyso_126 OD2_Lyso_127 1 0.000000e+00 3.620369e-05 ; 0.426477 -3.620369e-05 2.392510e-01 3.267426e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 990 996 - O_Lyso_126 C_Lyso_127 1 0.000000e+00 7.858058e-07 ; 0.309939 -7.858058e-07 1.000000e+00 9.972234e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 997 - O_Lyso_126 O_Lyso_127 1 0.000000e+00 3.474709e-06 ; 0.350814 -3.474709e-06 9.999992e-01 9.674786e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 998 - O_Lyso_126 N_Lyso_128 1 0.000000e+00 2.072323e-06 ; 0.336025 -2.072323e-06 9.963608e-01 8.021290e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 990 999 - O_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.465528e-06 ; 0.369445 -6.465528e-06 9.838668e-01 6.444514e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 990 1000 - O_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.718884e-06 ; 0.343716 -2.718884e-06 3.543250e-04 2.692949e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 990 1001 - O_Lyso_126 OE1_Lyso_128 1 0.000000e+00 8.028088e-06 ; 0.376170 -8.028088e-06 5.885750e-05 6.933709e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 990 1004 - O_Lyso_126 OE2_Lyso_128 1 0.000000e+00 8.028088e-06 ; 0.376170 -8.028088e-06 5.885750e-05 6.933709e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 990 1005 - O_Lyso_126 C_Lyso_128 1 1.585627e-03 3.895740e-06 ; 0.367337 1.613436e-01 7.647334e-01 3.318634e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 1006 - O_Lyso_126 O_Lyso_128 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.418225e-01 9.035989e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 1007 - O_Lyso_126 N_Lyso_129 1 5.742021e-04 3.940035e-07 ; 0.296988 2.092038e-01 9.910089e-01 1.695693e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 990 1008 - O_Lyso_126 CA_Lyso_129 1 1.125834e-03 1.605417e-06 ; 0.335495 1.973790e-01 9.997710e-01 2.152933e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 990 1009 - O_Lyso_126 CB_Lyso_129 1 8.181054e-04 8.411098e-07 ; 0.317693 1.989325e-01 9.985773e-01 2.086373e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 990 1010 - O_Lyso_126 C_Lyso_129 1 2.002511e-03 2.999658e-06 ; 0.338259 3.342088e-01 9.894770e-01 1.489377e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 1011 - O_Lyso_126 O_Lyso_129 1 5.344680e-03 3.633048e-05 ; 0.435236 1.965678e-01 3.900272e-01 8.532490e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 1012 - O_Lyso_126 N_Lyso_130 1 4.132263e-04 1.255588e-07 ; 0.259284 3.399920e-01 9.998452e-01 4.998375e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 990 1013 - O_Lyso_126 CA_Lyso_130 1 2.009565e-03 2.969405e-06 ; 0.337490 3.399967e-01 9.999355e-01 6.750925e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 990 1014 - O_Lyso_126 CB_Lyso_130 1 8.738323e-04 5.614580e-07 ; 0.293752 3.400000e-01 1.000000e+00 7.502275e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 990 1015 - O_Lyso_126 C_Lyso_130 1 0.000000e+00 1.256333e-06 ; 0.322299 -1.256333e-06 4.342750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 1016 - O_Lyso_126 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1017 - O_Lyso_126 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1024 - O_Lyso_126 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1029 - O_Lyso_126 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1032 - O_Lyso_126 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1040 - O_Lyso_126 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1045 - O_Lyso_126 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1054 - O_Lyso_126 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1060 - O_Lyso_126 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1071 - O_Lyso_126 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1085 - O_Lyso_126 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1097 - O_Lyso_126 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1102 - O_Lyso_126 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1105 - O_Lyso_126 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1111 - O_Lyso_126 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1114 - O_Lyso_126 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1121 - O_Lyso_126 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1128 - O_Lyso_126 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1133 - O_Lyso_126 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1136 - O_Lyso_126 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1147 - O_Lyso_126 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1152 - O_Lyso_126 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1161 - O_Lyso_126 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1172 - O_Lyso_126 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1179 - O_Lyso_126 CG2_Lyso_150 1 0.000000e+00 2.623249e-06 ; 0.342691 -2.623249e-06 9.815000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 990 1184 - O_Lyso_126 CD_Lyso_150 1 0.000000e+00 2.354795e-06 ; 0.339622 -2.354795e-06 3.194500e-05 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 990 1185 - O_Lyso_126 O_Lyso_150 1 0.000000e+00 3.721945e-06 ; 0.352829 -3.721945e-06 2.739800e-04 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 1187 - O_Lyso_126 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1194 - O_Lyso_126 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1201 - O_Lyso_126 CA_Lyso_153 1 0.000000e+00 4.738741e-06 ; 0.360002 -4.738741e-06 5.298000e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 990 1203 - O_Lyso_126 CB_Lyso_153 1 0.000000e+00 1.965184e-06 ; 0.334542 -1.965184e-06 1.771000e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 990 1204 - O_Lyso_126 C_Lyso_153 1 1.552853e-03 5.006199e-06 ; 0.384352 1.204184e-01 1.398390e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 1205 - O_Lyso_126 O_Lyso_153 1 4.415514e-03 1.763042e-05 ; 0.398303 2.764648e-01 2.906990e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 1206 - O_Lyso_126 N_Lyso_154 1 1.498529e-03 3.448359e-06 ; 0.363349 1.628014e-01 3.188259e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 990 1207 - O_Lyso_126 CA_Lyso_154 1 2.859168e-03 6.037958e-06 ; 0.358186 3.384771e-01 9.708207e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 990 1208 - O_Lyso_126 CB_Lyso_154 1 2.646045e-03 5.224156e-06 ; 0.354190 3.350568e-01 9.083528e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 990 1209 - O_Lyso_126 CG_Lyso_154 1 1.928275e-03 2.755120e-06 ; 0.335605 3.373943e-01 9.505926e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 990 1210 - O_Lyso_126 CD_Lyso_154 1 2.059316e-03 3.336913e-06 ; 0.342718 3.177175e-01 6.483717e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 990 1211 - O_Lyso_126 NE_Lyso_154 1 1.399802e-03 2.932255e-06 ; 0.357703 1.670595e-01 3.463491e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 990 1212 - O_Lyso_126 CZ_Lyso_154 1 9.404772e-04 2.375878e-06 ; 0.369045 9.307057e-02 8.216285e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 990 1213 - O_Lyso_126 O_Lyso_154 1 4.292730e-03 2.113097e-05 ; 0.412443 2.180157e-01 9.329109e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 990 1217 - O_Lyso_126 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1224 - O_Lyso_126 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1228 - O_Lyso_126 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1235 - O_Lyso_126 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1249 - O_Lyso_126 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 990 1254 - O_Lyso_126 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 990 1255 - O_Lyso_126 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1257 - O_Lyso_126 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1262 - O_Lyso_126 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 990 1274 - O_Lyso_126 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 990 1283 - O_Lyso_126 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 990 1284 - N_Lyso_127 OD1_Lyso_127 1 0.000000e+00 5.370941e-07 ; 0.300265 -5.370941e-07 7.694798e-01 7.515370e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 991 995 - N_Lyso_127 OD2_Lyso_127 1 0.000000e+00 5.370941e-07 ; 0.300265 -5.370941e-07 7.694798e-01 7.515370e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 991 996 - N_Lyso_127 CA_Lyso_128 1 0.000000e+00 3.375772e-06 ; 0.349970 -3.375772e-06 1.000000e+00 9.999496e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 991 1000 - N_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.122450e-06 ; 0.362346 -5.122450e-06 5.235686e-01 1.572364e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 991 1001 - N_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.831745e-05 ; 0.417835 -2.831745e-05 1.701009e-02 9.273600e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 991 1002 - N_Lyso_127 C_Lyso_128 1 2.637467e-03 1.300128e-05 ; 0.412540 1.337605e-01 3.904370e-01 2.896949e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 991 1006 - N_Lyso_127 N_Lyso_129 1 3.199368e-03 1.000640e-05 ; 0.382416 2.557352e-01 6.906598e-01 4.781615e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 991 1008 - N_Lyso_127 CA_Lyso_129 1 1.117749e-02 1.124036e-04 ; 0.464593 2.778744e-01 6.767265e-01 3.046197e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 991 1009 - N_Lyso_127 CB_Lyso_129 1 4.573564e-03 3.097787e-05 ; 0.434977 1.688099e-01 5.500775e-02 2.064527e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 991 1010 - N_Lyso_127 C_Lyso_129 1 0.000000e+00 2.908222e-06 ; 0.345649 -2.908222e-06 2.905000e-06 6.947500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 991 1011 - N_Lyso_127 N_Lyso_130 1 2.740129e-03 1.044272e-05 ; 0.395221 1.797498e-01 4.432858e-02 1.222500e-06 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 991 1013 - N_Lyso_127 CA_Lyso_130 1 1.177914e-02 1.312347e-04 ; 0.472595 2.643131e-01 2.295212e-01 2.501425e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 991 1014 - N_Lyso_127 CB_Lyso_130 1 7.146337e-03 4.035810e-05 ; 0.421996 3.163561e-01 6.314321e-01 2.500175e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 991 1015 - N_Lyso_127 CA_Lyso_154 1 1.018177e-02 8.615760e-05 ; 0.451417 3.008105e-01 4.667068e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 991 1208 - N_Lyso_127 CB_Lyso_154 1 6.936919e-03 4.414231e-05 ; 0.430475 2.725324e-01 2.692991e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 991 1209 - N_Lyso_127 CG_Lyso_154 1 3.565349e-03 9.426881e-06 ; 0.371858 3.371135e-01 9.454172e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 991 1210 - N_Lyso_127 CD_Lyso_154 1 3.756036e-03 1.091254e-05 ; 0.377746 3.232019e-01 7.213397e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 991 1211 - N_Lyso_127 NE_Lyso_154 1 2.193033e-03 4.461034e-06 ; 0.355958 2.695224e-01 2.539893e-01 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 991 1212 - N_Lyso_127 CZ_Lyso_154 1 3.055472e-03 9.880626e-06 ; 0.384548 2.362176e-01 1.329092e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 991 1213 - N_Lyso_127 NH1_Lyso_154 1 1.335635e-03 2.941818e-06 ; 0.360707 1.516003e-01 2.564248e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 991 1214 - N_Lyso_127 NH2_Lyso_154 1 1.335635e-03 2.941818e-06 ; 0.360707 1.516003e-01 2.564248e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 991 1215 - N_Lyso_127 C_Lyso_154 1 0.000000e+00 2.518884e-06 ; 0.341534 -2.518884e-06 1.601000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 991 1216 - N_Lyso_127 O_Lyso_154 1 0.000000e+00 6.559360e-07 ; 0.305308 -6.559360e-07 1.190575e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 991 1217 - CA_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.134861e-05 ; 0.439080 -5.134861e-05 9.999986e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 992 1001 - CA_Lyso_127 CG_Lyso_128 1 0.000000e+00 6.026696e-05 ; 0.444979 -6.026696e-05 7.472396e-01 8.489946e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 992 1002 - CA_Lyso_127 CD_Lyso_128 1 0.000000e+00 1.645515e-05 ; 0.399354 -1.645515e-05 3.991446e-02 5.459739e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1003 - CA_Lyso_127 OE1_Lyso_128 1 0.000000e+00 1.993412e-06 ; 0.334940 -1.993412e-06 9.522597e-03 8.991037e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 992 1004 - CA_Lyso_127 OE2_Lyso_128 1 0.000000e+00 1.993412e-06 ; 0.334940 -1.993412e-06 9.522597e-03 8.991037e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 992 1005 - CA_Lyso_127 C_Lyso_128 1 0.000000e+00 9.068150e-06 ; 0.380008 -9.068150e-06 9.999961e-01 9.999785e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1006 - CA_Lyso_127 O_Lyso_128 1 0.000000e+00 4.157196e-05 ; 0.431420 -4.157196e-05 1.310661e-01 6.654744e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 992 1007 - CA_Lyso_127 N_Lyso_129 1 0.000000e+00 4.616519e-06 ; 0.359219 -4.616519e-06 9.999993e-01 4.773420e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1008 - CA_Lyso_127 CA_Lyso_129 1 0.000000e+00 2.517789e-05 ; 0.413763 -2.517789e-05 1.000000e+00 4.575724e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 992 1009 - CA_Lyso_127 CB_Lyso_129 1 6.687423e-03 1.212030e-04 ; 0.512518 9.224527e-02 6.380339e-01 1.061281e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 992 1010 - CA_Lyso_127 C_Lyso_129 1 9.271093e-03 1.170756e-04 ; 0.482565 1.835420e-01 7.651307e-01 2.156349e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1011 - CA_Lyso_127 N_Lyso_130 1 4.376461e-03 1.821979e-05 ; 0.401085 2.628105e-01 9.996661e-01 6.031347e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1013 - CA_Lyso_127 CA_Lyso_130 1 6.778569e-03 5.498657e-05 ; 0.448249 2.089101e-01 9.999941e-01 1.720866e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 992 1014 - CA_Lyso_127 CB_Lyso_130 1 2.373572e-03 6.776471e-06 ; 0.376646 2.078458e-01 9.999981e-01 1.756857e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 992 1015 - CA_Lyso_127 C_Lyso_130 1 1.564152e-02 2.166963e-04 ; 0.490074 2.822582e-01 3.253638e-01 1.252722e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1016 - CA_Lyso_127 N_Lyso_131 1 1.205340e-02 1.149726e-04 ; 0.460519 3.159110e-01 6.259912e-01 4.276500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1018 - CA_Lyso_127 CA_Lyso_131 1 3.745203e-02 1.121160e-03 ; 0.557227 3.127686e-01 5.888844e-01 1.003345e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 992 1019 - CA_Lyso_127 CB_Lyso_131 1 3.067323e-02 7.583480e-04 ; 0.539740 3.101633e-01 7.803244e-01 1.874732e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 992 1020 - CA_Lyso_127 CG1_Lyso_131 1 1.729281e-02 2.745269e-04 ; 0.501326 2.723241e-01 2.682101e-01 1.022635e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 992 1021 - CA_Lyso_127 CG2_Lyso_131 1 1.612200e-02 2.394333e-04 ; 0.495786 2.713896e-01 6.344502e-01 3.239710e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 992 1022 - CA_Lyso_127 C_Lyso_153 1 0.000000e+00 2.153024e-05 ; 0.408402 -2.153024e-05 1.834500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1205 - CA_Lyso_127 O_Lyso_153 1 0.000000e+00 7.862491e-06 ; 0.375517 -7.862491e-06 3.670000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 992 1206 - CA_Lyso_127 N_Lyso_154 1 0.000000e+00 1.032159e-05 ; 0.384131 -1.032159e-05 1.223475e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1207 - CA_Lyso_127 CA_Lyso_154 1 2.489577e-02 4.697523e-04 ; 0.515969 3.298543e-01 8.209550e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 992 1208 - CA_Lyso_127 CB_Lyso_154 1 1.471090e-02 1.614188e-04 ; 0.471396 3.351696e-01 9.103475e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 992 1209 - CA_Lyso_127 CG_Lyso_154 1 4.098011e-03 1.236655e-05 ; 0.380142 3.394984e-01 9.902945e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 992 1210 - CA_Lyso_127 CD_Lyso_154 1 3.325274e-03 8.139270e-06 ; 0.367107 3.396326e-01 9.928808e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 992 1211 - CA_Lyso_127 NE_Lyso_154 1 1.947952e-03 2.913369e-06 ; 0.338171 3.256123e-01 7.559541e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1212 - CA_Lyso_127 CZ_Lyso_154 1 2.221155e-03 3.861654e-06 ; 0.346763 3.193923e-01 6.698343e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 992 1213 - CA_Lyso_127 NH1_Lyso_154 1 1.848683e-03 2.761844e-06 ; 0.338109 3.093610e-01 5.511288e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1214 - CA_Lyso_127 NH2_Lyso_154 1 1.848683e-03 2.761844e-06 ; 0.338109 3.093610e-01 5.511288e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 992 1215 - CA_Lyso_127 O_Lyso_154 1 0.000000e+00 4.275006e-06 ; 0.356926 -4.275006e-06 1.108387e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 992 1217 - CB_Lyso_127 CA_Lyso_128 1 0.000000e+00 2.866391e-05 ; 0.418258 -2.866391e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1000 - CB_Lyso_127 CB_Lyso_128 1 0.000000e+00 1.690465e-05 ; 0.400252 -1.690465e-05 9.247031e-01 5.571490e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 993 1001 - CB_Lyso_127 CG_Lyso_128 1 2.573206e-03 2.363524e-05 ; 0.457630 7.003728e-02 5.898776e-01 1.511108e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 993 1002 - CB_Lyso_127 CD_Lyso_128 1 1.538102e-03 7.224097e-06 ; 0.409229 8.187041e-02 2.825408e-02 5.750210e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 993 1003 - CB_Lyso_127 OE1_Lyso_128 1 7.056837e-04 1.146792e-06 ; 0.342883 1.085614e-01 1.110442e-02 1.235272e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 993 1004 - CB_Lyso_127 OE2_Lyso_128 1 7.056837e-04 1.146792e-06 ; 0.342883 1.085614e-01 1.110442e-02 1.235272e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 993 1005 - CB_Lyso_127 C_Lyso_128 1 0.000000e+00 8.617239e-05 ; 0.458438 -8.617239e-05 3.990829e-02 6.238782e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 993 1006 - CB_Lyso_127 CA_Lyso_129 1 0.000000e+00 5.582380e-05 ; 0.442149 -5.582380e-05 4.362500e-06 1.695945e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1009 - CB_Lyso_127 N_Lyso_130 1 0.000000e+00 2.996650e-06 ; 0.346513 -2.996650e-06 2.635500e-04 8.034545e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 993 1013 - CB_Lyso_127 CA_Lyso_130 1 7.118487e-03 1.511827e-04 ; 0.526242 8.379406e-02 1.153431e-01 2.261252e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1014 - CB_Lyso_127 CB_Lyso_130 1 5.882214e-03 5.609834e-05 ; 0.460506 1.541955e-01 4.392416e-01 2.190379e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 993 1015 - CB_Lyso_127 C_Lyso_130 1 0.000000e+00 1.264248e-05 ; 0.390678 -1.264248e-05 2.375000e-06 1.719645e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 993 1016 - CB_Lyso_127 N_Lyso_131 1 0.000000e+00 7.772052e-06 ; 0.375155 -7.772052e-06 8.500000e-07 4.994475e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 993 1018 - CB_Lyso_127 CA_Lyso_131 1 0.000000e+00 5.120582e-05 ; 0.438979 -5.120582e-05 2.519250e-05 1.417395e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1019 - CB_Lyso_127 CB_Lyso_131 1 1.009949e-02 2.334932e-04 ; 0.533739 1.092106e-01 2.987245e-02 3.572602e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1020 - CB_Lyso_127 CG1_Lyso_131 1 5.921905e-03 7.388112e-05 ; 0.481591 1.186669e-01 2.573683e-02 2.561007e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 993 1021 - CB_Lyso_127 CG2_Lyso_131 1 7.018505e-03 8.517463e-05 ; 0.479377 1.445836e-01 8.229858e-02 4.947442e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 993 1022 - CB_Lyso_127 CA_Lyso_154 1 1.437912e-02 2.943529e-04 ; 0.523025 1.756048e-01 4.089583e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 993 1208 - CB_Lyso_127 CB_Lyso_154 1 1.056645e-02 1.285865e-04 ; 0.479598 2.170714e-01 9.159366e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 993 1209 - CB_Lyso_127 CG_Lyso_154 1 6.802679e-03 3.487135e-05 ; 0.415239 3.317655e-01 8.520398e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 993 1210 - CB_Lyso_127 CD_Lyso_154 1 4.734165e-03 1.669209e-05 ; 0.390132 3.356728e-01 9.192989e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 993 1211 - CB_Lyso_127 NE_Lyso_154 1 1.878400e-03 2.773262e-06 ; 0.337443 3.180719e-01 6.528553e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 993 1212 - CB_Lyso_127 CZ_Lyso_154 1 1.681530e-03 2.225394e-06 ; 0.331348 3.176453e-01 6.474620e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 993 1213 - CB_Lyso_127 NH1_Lyso_154 1 1.220770e-03 1.213449e-06 ; 0.315911 3.070338e-01 5.267440e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 993 1214 - CB_Lyso_127 NH2_Lyso_154 1 1.220770e-03 1.213449e-06 ; 0.315911 3.070338e-01 5.267440e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 993 1215 - CB_Lyso_127 O_Lyso_154 1 0.000000e+00 3.678048e-06 ; 0.352480 -3.678048e-06 5.762500e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 993 1217 - CG_Lyso_127 O_Lyso_127 1 0.000000e+00 1.611156e-06 ; 0.329050 -1.611156e-06 6.815894e-01 6.187619e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 994 998 - CG_Lyso_127 N_Lyso_128 1 0.000000e+00 1.056888e-06 ; 0.317689 -1.056888e-06 9.008662e-01 7.964233e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 994 999 - CG_Lyso_127 CA_Lyso_128 1 0.000000e+00 1.011208e-05 ; 0.383475 -1.011208e-05 6.541804e-01 3.528209e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 994 1000 - CG_Lyso_127 CB_Lyso_128 1 3.178956e-03 2.072065e-05 ; 0.432202 1.219286e-01 5.115701e-01 4.777658e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 994 1001 - CG_Lyso_127 CG_Lyso_128 1 1.747414e-03 5.564919e-06 ; 0.383569 1.371742e-01 3.963908e-01 2.752226e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 994 1002 - CG_Lyso_127 CD_Lyso_128 1 2.632998e-03 1.217286e-05 ; 0.408154 1.423798e-01 4.136046e-02 2.595285e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 994 1003 - CG_Lyso_127 OE1_Lyso_128 1 5.928775e-04 9.972870e-07 ; 0.344860 8.811500e-02 7.461490e-03 6.287850e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 994 1004 - CG_Lyso_127 OE2_Lyso_128 1 5.928775e-04 9.972870e-07 ; 0.344860 8.811500e-02 7.461490e-03 6.287850e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 994 1005 - CG_Lyso_127 CA_Lyso_130 1 0.000000e+00 5.102421e-06 ; 0.362227 -5.102421e-06 3.187110e-03 8.012410e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 994 1014 - CG_Lyso_127 CB_Lyso_130 1 0.000000e+00 1.792905e-05 ; 0.402219 -1.792905e-05 1.683606e-02 1.146544e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 994 1015 - CG_Lyso_127 N_Lyso_131 1 0.000000e+00 2.370260e-06 ; 0.339808 -2.370260e-06 3.071500e-05 2.499025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 994 1018 - CG_Lyso_127 CA_Lyso_131 1 0.000000e+00 1.645391e-05 ; 0.399352 -1.645391e-05 2.400325e-04 1.261875e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 994 1019 - CG_Lyso_127 CB_Lyso_131 1 3.442332e-03 4.196186e-05 ; 0.479734 7.059773e-02 1.132565e-02 2.869880e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 994 1020 - CG_Lyso_127 CG1_Lyso_131 1 1.107592e-03 4.266832e-06 ; 0.395932 7.187770e-02 8.446380e-03 2.087670e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 994 1021 - CG_Lyso_127 CG2_Lyso_131 1 1.463870e-03 5.542286e-06 ; 0.394788 9.666211e-02 2.113665e-02 3.226432e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 994 1022 - CG_Lyso_127 CA_Lyso_154 1 4.702614e-03 6.047640e-05 ; 0.484032 9.141822e-02 7.956487e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 994 1208 - CG_Lyso_127 CB_Lyso_154 1 3.147528e-03 2.047903e-05 ; 0.432073 1.209400e-01 1.412645e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 994 1209 - CG_Lyso_127 CG_Lyso_154 1 3.468754e-03 1.058372e-05 ; 0.380841 2.842161e-01 3.379902e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 994 1210 - CG_Lyso_127 CD_Lyso_154 1 3.021868e-03 7.873919e-06 ; 0.370953 2.899346e-01 3.777434e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 994 1211 - CG_Lyso_127 NE_Lyso_154 1 9.520185e-04 8.334865e-07 ; 0.309297 2.718518e-01 2.657585e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 994 1212 - CG_Lyso_127 CZ_Lyso_154 1 2.124340e-03 3.919693e-06 ; 0.350218 2.878300e-01 3.625960e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 994 1213 - CG_Lyso_127 NH1_Lyso_154 1 8.540396e-04 6.925233e-07 ; 0.305370 2.633065e-01 2.250721e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 994 1214 - CG_Lyso_127 NH2_Lyso_154 1 8.540396e-04 6.925233e-07 ; 0.305370 2.633065e-01 2.250721e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 994 1215 - CG_Lyso_127 C_Lyso_154 1 0.000000e+00 4.191507e-06 ; 0.356340 -4.191507e-06 2.336500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 994 1216 - CG_Lyso_127 O_Lyso_154 1 0.000000e+00 1.043501e-06 ; 0.317352 -1.043501e-06 2.381000e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 994 1217 -OD1_Lyso_127 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 995 -OD1_Lyso_127 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 996 -OD1_Lyso_127 C_Lyso_127 1 0.000000e+00 8.613918e-07 ; 0.312320 -8.613918e-07 5.819913e-01 5.150828e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 995 997 -OD1_Lyso_127 O_Lyso_127 1 0.000000e+00 3.472294e-06 ; 0.350793 -3.472294e-06 4.243169e-01 3.745506e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 995 998 -OD1_Lyso_127 N_Lyso_128 1 0.000000e+00 2.544602e-07 ; 0.282142 -2.544602e-07 3.661926e-01 1.848880e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 995 999 -OD1_Lyso_127 CA_Lyso_128 1 0.000000e+00 2.222218e-06 ; 0.337986 -2.222218e-06 3.241022e-01 1.446876e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 995 1000 -OD1_Lyso_127 CB_Lyso_128 1 1.188111e-03 2.633646e-06 ; 0.361091 1.339975e-01 2.812025e-01 2.076861e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 995 1001 -OD1_Lyso_127 CG_Lyso_128 1 6.887640e-04 8.471503e-07 ; 0.327327 1.399976e-01 2.538500e-01 1.668379e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 995 1002 -OD1_Lyso_127 CD_Lyso_128 1 1.332217e-03 3.464740e-06 ; 0.370837 1.280618e-01 3.043686e-02 2.522987e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 995 1003 -OD1_Lyso_127 OE1_Lyso_128 1 1.563538e-03 3.935546e-06 ; 0.368821 1.552930e-01 8.672454e-02 4.233397e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 995 1004 -OD1_Lyso_127 OE2_Lyso_128 1 1.563538e-03 3.935546e-06 ; 0.368821 1.552930e-01 8.672454e-02 4.233397e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 995 1005 -OD1_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1007 -OD1_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1012 -OD1_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.546126e-06 ; 0.351409 -3.546126e-06 3.290727e-03 4.724502e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 995 1014 -OD1_Lyso_127 CB_Lyso_130 1 0.000000e+00 5.527540e-06 ; 0.364651 -5.527540e-06 9.698000e-03 6.090245e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 995 1015 -OD1_Lyso_127 C_Lyso_130 1 0.000000e+00 1.321777e-06 ; 0.323666 -1.321777e-06 2.140000e-06 4.017400e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 995 1016 -OD1_Lyso_127 O_Lyso_130 1 0.000000e+00 5.126060e-06 ; 0.362367 -5.126060e-06 1.915000e-06 2.962605e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 995 1017 -OD1_Lyso_127 N_Lyso_131 1 0.000000e+00 5.906536e-07 ; 0.302653 -5.906536e-07 4.312000e-05 2.196300e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 995 1018 -OD1_Lyso_127 CA_Lyso_131 1 0.000000e+00 4.887154e-06 ; 0.360929 -4.887154e-06 6.705000e-05 8.705300e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 995 1019 -OD1_Lyso_127 CG2_Lyso_131 1 6.294016e-04 1.066808e-06 ; 0.345297 9.283452e-02 1.244994e-02 2.047282e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 995 1022 -OD1_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1024 -OD1_Lyso_127 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1029 -OD1_Lyso_127 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1032 -OD1_Lyso_127 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1040 -OD1_Lyso_127 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1045 -OD1_Lyso_127 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1054 -OD1_Lyso_127 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1060 -OD1_Lyso_127 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1071 -OD1_Lyso_127 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1085 -OD1_Lyso_127 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1097 -OD1_Lyso_127 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1102 -OD1_Lyso_127 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1105 -OD1_Lyso_127 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1111 -OD1_Lyso_127 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1114 -OD1_Lyso_127 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1121 -OD1_Lyso_127 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1128 -OD1_Lyso_127 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1133 -OD1_Lyso_127 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1136 -OD1_Lyso_127 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1147 -OD1_Lyso_127 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1152 -OD1_Lyso_127 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1161 -OD1_Lyso_127 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1172 -OD1_Lyso_127 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1179 -OD1_Lyso_127 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1187 -OD1_Lyso_127 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1194 -OD1_Lyso_127 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1201 -OD1_Lyso_127 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1206 -OD1_Lyso_127 CA_Lyso_154 1 2.626926e-03 1.582932e-05 ; 0.426582 1.089866e-01 1.119662e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 995 1208 -OD1_Lyso_127 CB_Lyso_154 1 1.286266e-03 2.766072e-06 ; 0.359271 1.495335e-01 2.463235e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 995 1209 -OD1_Lyso_127 CG_Lyso_154 1 6.953724e-04 4.775428e-07 ; 0.297029 2.531411e-01 1.847032e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 995 1210 -OD1_Lyso_127 CD_Lyso_154 1 7.989348e-04 6.233653e-07 ; 0.303416 2.559883e-01 1.952176e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 995 1211 -OD1_Lyso_127 NE_Lyso_154 1 1.937353e-04 3.775173e-08 ; 0.240781 2.485539e-01 1.689412e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 995 1212 -OD1_Lyso_127 CZ_Lyso_154 1 7.112684e-04 5.052742e-07 ; 0.298709 2.503110e-01 1.748132e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 995 1213 -OD1_Lyso_127 NH1_Lyso_154 1 2.187317e-04 5.250952e-08 ; 0.249299 2.277851e-01 1.128088e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 995 1214 -OD1_Lyso_127 NH2_Lyso_154 1 2.187317e-04 5.250952e-08 ; 0.249299 2.277851e-01 1.128088e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 995 1215 -OD1_Lyso_127 C_Lyso_154 1 0.000000e+00 1.042747e-06 ; 0.317333 -1.042747e-06 3.367250e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 995 1216 -OD1_Lyso_127 O_Lyso_154 1 2.581605e-03 9.959218e-06 ; 0.396025 1.672994e-01 3.479683e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 995 1217 -OD1_Lyso_127 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1224 -OD1_Lyso_127 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1228 -OD1_Lyso_127 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1235 -OD1_Lyso_127 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1249 -OD1_Lyso_127 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 1254 -OD1_Lyso_127 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 1255 -OD1_Lyso_127 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1257 -OD1_Lyso_127 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1262 -OD1_Lyso_127 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 995 1274 -OD1_Lyso_127 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 1283 -OD1_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 995 1284 -OD2_Lyso_127 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 996 996 -OD2_Lyso_127 C_Lyso_127 1 0.000000e+00 8.613918e-07 ; 0.312320 -8.613918e-07 5.819913e-01 5.150828e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 996 997 -OD2_Lyso_127 O_Lyso_127 1 0.000000e+00 3.472294e-06 ; 0.350793 -3.472294e-06 4.243169e-01 3.745506e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 996 998 -OD2_Lyso_127 N_Lyso_128 1 0.000000e+00 2.544602e-07 ; 0.282142 -2.544602e-07 3.661926e-01 1.848880e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 996 999 -OD2_Lyso_127 CA_Lyso_128 1 0.000000e+00 2.222218e-06 ; 0.337986 -2.222218e-06 3.241022e-01 1.446876e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 996 1000 -OD2_Lyso_127 CB_Lyso_128 1 1.188111e-03 2.633646e-06 ; 0.361091 1.339975e-01 2.812025e-01 2.076861e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 996 1001 -OD2_Lyso_127 CG_Lyso_128 1 6.887640e-04 8.471503e-07 ; 0.327327 1.399976e-01 2.538500e-01 1.668379e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 996 1002 -OD2_Lyso_127 CD_Lyso_128 1 1.332217e-03 3.464740e-06 ; 0.370837 1.280618e-01 3.043686e-02 2.522987e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 996 1003 -OD2_Lyso_127 OE1_Lyso_128 1 1.563538e-03 3.935546e-06 ; 0.368821 1.552930e-01 8.672454e-02 4.233397e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 996 1004 -OD2_Lyso_127 OE2_Lyso_128 1 1.563538e-03 3.935546e-06 ; 0.368821 1.552930e-01 8.672454e-02 4.233397e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 996 1005 -OD2_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1007 -OD2_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1012 -OD2_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.546126e-06 ; 0.351409 -3.546126e-06 3.290727e-03 4.724502e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 996 1014 -OD2_Lyso_127 CB_Lyso_130 1 0.000000e+00 5.527540e-06 ; 0.364651 -5.527540e-06 9.698000e-03 6.090245e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 996 1015 -OD2_Lyso_127 C_Lyso_130 1 0.000000e+00 1.321777e-06 ; 0.323666 -1.321777e-06 2.140000e-06 4.017400e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 996 1016 -OD2_Lyso_127 O_Lyso_130 1 0.000000e+00 5.126060e-06 ; 0.362367 -5.126060e-06 1.915000e-06 2.962605e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 996 1017 -OD2_Lyso_127 N_Lyso_131 1 0.000000e+00 5.906536e-07 ; 0.302653 -5.906536e-07 4.312000e-05 2.196300e-04 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 996 1018 -OD2_Lyso_127 CA_Lyso_131 1 0.000000e+00 4.887154e-06 ; 0.360929 -4.887154e-06 6.705000e-05 8.705300e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 996 1019 -OD2_Lyso_127 CG2_Lyso_131 1 6.294016e-04 1.066808e-06 ; 0.345297 9.283452e-02 1.244994e-02 2.047282e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 996 1022 -OD2_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1024 -OD2_Lyso_127 OD1_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1029 -OD2_Lyso_127 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1032 -OD2_Lyso_127 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1040 -OD2_Lyso_127 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1045 -OD2_Lyso_127 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1054 -OD2_Lyso_127 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1060 -OD2_Lyso_127 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1071 -OD2_Lyso_127 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1085 -OD2_Lyso_127 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1097 -OD2_Lyso_127 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1102 -OD2_Lyso_127 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1105 -OD2_Lyso_127 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1111 -OD2_Lyso_127 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1114 -OD2_Lyso_127 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1121 -OD2_Lyso_127 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1128 -OD2_Lyso_127 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1133 -OD2_Lyso_127 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1136 -OD2_Lyso_127 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1147 -OD2_Lyso_127 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1152 -OD2_Lyso_127 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1161 -OD2_Lyso_127 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1172 -OD2_Lyso_127 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1179 -OD2_Lyso_127 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1187 -OD2_Lyso_127 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1194 -OD2_Lyso_127 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1201 -OD2_Lyso_127 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1206 -OD2_Lyso_127 CA_Lyso_154 1 2.626926e-03 1.582932e-05 ; 0.426582 1.089866e-01 1.119662e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 996 1208 -OD2_Lyso_127 CB_Lyso_154 1 1.286266e-03 2.766072e-06 ; 0.359271 1.495335e-01 2.463235e-02 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 996 1209 -OD2_Lyso_127 CG_Lyso_154 1 6.953724e-04 4.775428e-07 ; 0.297029 2.531411e-01 1.847032e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 996 1210 -OD2_Lyso_127 CD_Lyso_154 1 7.989348e-04 6.233653e-07 ; 0.303416 2.559883e-01 1.952176e-01 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 996 1211 -OD2_Lyso_127 NE_Lyso_154 1 1.937353e-04 3.775173e-08 ; 0.240781 2.485539e-01 1.689412e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 996 1212 -OD2_Lyso_127 CZ_Lyso_154 1 7.112684e-04 5.052742e-07 ; 0.298709 2.503110e-01 1.748132e-01 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 996 1213 -OD2_Lyso_127 NH1_Lyso_154 1 2.187317e-04 5.250952e-08 ; 0.249299 2.277851e-01 1.128088e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 996 1214 -OD2_Lyso_127 NH2_Lyso_154 1 2.187317e-04 5.250952e-08 ; 0.249299 2.277851e-01 1.128088e-01 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 996 1215 -OD2_Lyso_127 C_Lyso_154 1 0.000000e+00 1.042747e-06 ; 0.317333 -1.042747e-06 3.367250e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 996 1216 -OD2_Lyso_127 O_Lyso_154 1 2.581605e-03 9.959218e-06 ; 0.396025 1.672994e-01 3.479683e-02 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 996 1217 -OD2_Lyso_127 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1224 -OD2_Lyso_127 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1228 -OD2_Lyso_127 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1235 -OD2_Lyso_127 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1249 -OD2_Lyso_127 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 996 1254 -OD2_Lyso_127 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 996 1255 -OD2_Lyso_127 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1257 -OD2_Lyso_127 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1262 -OD2_Lyso_127 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 996 1274 -OD2_Lyso_127 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 996 1283 -OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 996 1284 - C_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.435672e-05 ; 0.412621 -2.435672e-05 9.999774e-01 9.993276e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 997 1002 - C_Lyso_127 CD_Lyso_128 1 0.000000e+00 4.259819e-06 ; 0.356820 -4.259819e-06 9.940120e-02 1.354835e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 997 1003 - C_Lyso_127 OE1_Lyso_128 1 0.000000e+00 2.042580e-06 ; 0.335620 -2.042580e-06 3.142228e-02 1.730946e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 997 1004 - C_Lyso_127 OE2_Lyso_128 1 0.000000e+00 2.042580e-06 ; 0.335620 -2.042580e-06 3.142228e-02 1.730946e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 997 1005 - C_Lyso_127 O_Lyso_128 1 0.000000e+00 3.895403e-06 ; 0.354171 -3.895403e-06 9.999171e-01 8.925820e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 997 1007 - C_Lyso_127 N_Lyso_129 1 0.000000e+00 1.360136e-06 ; 0.324438 -1.360136e-06 9.999934e-01 9.480331e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1008 - C_Lyso_127 CA_Lyso_129 1 0.000000e+00 4.891554e-06 ; 0.360956 -4.891554e-06 1.000000e+00 7.567849e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 997 1009 - C_Lyso_127 CB_Lyso_129 1 0.000000e+00 1.047092e-05 ; 0.384591 -1.047092e-05 3.116479e-01 1.592879e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 997 1010 - C_Lyso_127 C_Lyso_129 1 3.266890e-03 1.469746e-05 ; 0.406304 1.815377e-01 9.579149e-01 2.806963e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 997 1011 - C_Lyso_127 N_Lyso_130 1 1.584744e-03 2.444423e-06 ; 0.339914 2.568514e-01 9.995341e-01 6.771457e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1013 - C_Lyso_127 CA_Lyso_130 1 4.057857e-03 1.689610e-05 ; 0.401096 2.436391e-01 9.999837e-01 8.759012e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 997 1014 - C_Lyso_127 CB_Lyso_130 1 2.666239e-03 7.052142e-06 ; 0.371881 2.520096e-01 9.997166e-01 7.441327e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 997 1015 - C_Lyso_127 C_Lyso_130 1 7.442053e-03 4.501146e-05 ; 0.426847 3.076114e-01 5.326933e-01 1.308500e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 997 1016 - C_Lyso_127 N_Lyso_131 1 3.688905e-03 1.007144e-05 ; 0.373851 3.377875e-01 9.578886e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1018 - C_Lyso_127 CA_Lyso_131 1 1.316642e-02 1.289752e-04 ; 0.462565 3.360234e-01 9.255869e-01 2.302500e-06 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 997 1019 - C_Lyso_127 CB_Lyso_131 1 8.791829e-03 5.702846e-05 ; 0.431852 3.388495e-01 9.778760e-01 2.752775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 997 1020 - C_Lyso_127 CG1_Lyso_131 1 6.182473e-03 3.282482e-05 ; 0.417676 2.911133e-01 3.865014e-01 2.496850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 997 1021 - C_Lyso_127 CG2_Lyso_131 1 5.543871e-03 2.299204e-05 ; 0.400830 3.341863e-01 8.931069e-01 1.194587e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 997 1022 - C_Lyso_127 CA_Lyso_154 1 0.000000e+00 1.745396e-05 ; 0.401320 -1.745396e-05 1.446325e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 997 1208 - C_Lyso_127 CB_Lyso_154 1 0.000000e+00 7.193576e-06 ; 0.372745 -7.193576e-06 5.482925e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 997 1209 - C_Lyso_127 CG_Lyso_154 1 8.979583e-03 8.110294e-05 ; 0.456349 2.485512e-01 1.689322e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 997 1210 - C_Lyso_127 CD_Lyso_154 1 8.735522e-03 6.690931e-05 ; 0.443983 2.851223e-01 3.439986e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 997 1211 - C_Lyso_127 NE_Lyso_154 1 3.535886e-03 1.543661e-05 ; 0.404274 2.024812e-01 6.896844e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1212 - C_Lyso_127 CZ_Lyso_154 1 4.841127e-03 2.233608e-05 ; 0.408016 2.623167e-01 2.207817e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 997 1213 - C_Lyso_127 NH1_Lyso_154 1 2.542081e-03 7.157101e-06 ; 0.375772 2.257261e-01 1.083813e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1214 - C_Lyso_127 NH2_Lyso_154 1 2.542081e-03 7.157101e-06 ; 0.375772 2.257261e-01 1.083813e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 997 1215 - O_Lyso_127 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 998 - O_Lyso_127 CB_Lyso_128 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999542e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 998 1001 - O_Lyso_127 CG_Lyso_128 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.045981e-01 6.204873e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 998 1002 - O_Lyso_127 CD_Lyso_128 1 0.000000e+00 5.224859e-07 ; 0.299575 -5.224859e-07 4.787040e-03 4.129199e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1003 - O_Lyso_127 OE1_Lyso_128 1 0.000000e+00 2.384332e-05 ; 0.411889 -2.384332e-05 6.398623e-02 6.969540e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 998 1004 - O_Lyso_127 OE2_Lyso_128 1 0.000000e+00 2.384332e-05 ; 0.411889 -2.384332e-05 6.398623e-02 6.969540e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 998 1005 - O_Lyso_127 C_Lyso_128 1 0.000000e+00 5.826616e-07 ; 0.302309 -5.826616e-07 9.999998e-01 9.817220e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1006 - O_Lyso_127 O_Lyso_128 1 0.000000e+00 3.022138e-06 ; 0.346758 -3.022138e-06 1.000000e+00 8.641069e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 998 1007 - O_Lyso_127 N_Lyso_129 1 0.000000e+00 2.833250e-06 ; 0.344898 -2.833250e-06 9.916406e-01 6.014774e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1008 - O_Lyso_127 CA_Lyso_129 1 0.000000e+00 6.174657e-06 ; 0.368031 -6.174657e-06 9.738584e-01 4.546229e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 998 1009 - O_Lyso_127 CB_Lyso_129 1 0.000000e+00 2.235058e-06 ; 0.338148 -2.235058e-06 1.032822e-03 1.586897e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 998 1010 - O_Lyso_127 C_Lyso_129 1 1.713609e-03 3.645487e-06 ; 0.358625 2.013762e-01 7.910977e-01 1.576172e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1011 - O_Lyso_127 O_Lyso_129 1 2.050116e-03 1.261452e-05 ; 0.428071 8.329637e-02 3.297224e-01 6.526927e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 998 1012 - O_Lyso_127 N_Lyso_130 1 5.244904e-04 2.737099e-07 ; 0.283743 2.512607e-01 9.873549e-01 7.457120e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1013 - O_Lyso_127 CA_Lyso_130 1 1.176915e-03 1.443942e-06 ; 0.327191 2.398173e-01 9.992031e-01 9.427395e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 998 1014 - O_Lyso_127 CB_Lyso_130 1 8.401262e-04 7.390153e-07 ; 0.309541 2.387677e-01 9.985471e-01 9.615452e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 998 1015 - O_Lyso_127 C_Lyso_130 1 1.987781e-03 2.925234e-06 ; 0.337260 3.376886e-01 9.560495e-01 6.071275e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1016 - O_Lyso_127 O_Lyso_130 1 5.658860e-03 3.761381e-05 ; 0.433614 2.128387e-01 3.207073e-01 5.113065e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 998 1017 - O_Lyso_127 N_Lyso_131 1 4.596330e-04 1.553855e-07 ; 0.263937 3.399006e-01 9.980687e-01 6.858000e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1018 - O_Lyso_127 CA_Lyso_131 1 2.779046e-03 5.680397e-06 ; 0.356244 3.399013e-01 9.980826e-01 4.998550e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 998 1019 - O_Lyso_127 CB_Lyso_131 1 1.677790e-03 2.069920e-06 ; 0.327493 3.399865e-01 9.997383e-01 7.319000e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 998 1020 - O_Lyso_127 CG1_Lyso_131 1 1.418997e-03 1.644068e-06 ; 0.324083 3.061844e-01 5.181150e-01 7.497600e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 998 1021 - O_Lyso_127 CG2_Lyso_131 1 1.132919e-03 9.764512e-07 ; 0.308491 3.286148e-01 9.248862e-01 1.552132e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 998 1022 - O_Lyso_127 C_Lyso_131 1 0.000000e+00 1.116622e-06 ; 0.319148 -1.116622e-06 1.327000e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1023 - O_Lyso_127 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1024 - O_Lyso_127 N_Lyso_132 1 0.000000e+00 9.611425e-07 ; 0.315185 -9.611425e-07 1.777500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1025 - O_Lyso_127 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1029 - O_Lyso_127 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1032 - O_Lyso_127 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1040 - O_Lyso_127 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1045 - O_Lyso_127 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1054 - O_Lyso_127 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1060 - O_Lyso_127 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1071 - O_Lyso_127 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1085 - O_Lyso_127 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1097 - O_Lyso_127 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1102 - O_Lyso_127 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1105 - O_Lyso_127 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1111 - O_Lyso_127 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1114 - O_Lyso_127 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1121 - O_Lyso_127 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1128 - O_Lyso_127 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1133 - O_Lyso_127 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1136 - O_Lyso_127 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1147 - O_Lyso_127 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1152 - O_Lyso_127 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1161 - O_Lyso_127 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1172 - O_Lyso_127 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1179 - O_Lyso_127 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1187 - O_Lyso_127 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1194 - O_Lyso_127 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1201 - O_Lyso_127 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1206 - O_Lyso_127 CD_Lyso_154 1 3.799896e-03 1.717247e-05 ; 0.406609 2.102088e-01 8.015121e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 998 1211 - O_Lyso_127 NE_Lyso_154 1 9.886515e-04 2.238281e-06 ; 0.362364 1.091722e-01 1.123709e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1212 - O_Lyso_127 CZ_Lyso_154 1 2.213822e-03 5.282226e-06 ; 0.365549 2.319574e-01 1.223427e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 998 1213 - O_Lyso_127 NH1_Lyso_154 1 9.038377e-04 9.308801e-07 ; 0.317785 2.193952e-01 9.582749e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1214 - O_Lyso_127 NH2_Lyso_154 1 9.038377e-04 9.308801e-07 ; 0.317785 2.193952e-01 9.582749e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 998 1215 - O_Lyso_127 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1217 - O_Lyso_127 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1224 - O_Lyso_127 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1228 - O_Lyso_127 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1235 - O_Lyso_127 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1249 - O_Lyso_127 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 998 1254 - O_Lyso_127 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 998 1255 - O_Lyso_127 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1257 - O_Lyso_127 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1262 - O_Lyso_127 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 998 1274 - O_Lyso_127 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 998 1283 - O_Lyso_127 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 998 1284 - N_Lyso_128 CD_Lyso_128 1 0.000000e+00 2.273238e-06 ; 0.338626 -2.273238e-06 7.703432e-01 6.774578e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 999 1003 - N_Lyso_128 OE1_Lyso_128 1 0.000000e+00 2.505568e-07 ; 0.281779 -2.505568e-07 9.848380e-02 3.665136e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 999 1004 - N_Lyso_128 OE2_Lyso_128 1 0.000000e+00 2.505568e-07 ; 0.281779 -2.505568e-07 9.848380e-02 3.665136e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 999 1005 - N_Lyso_128 CA_Lyso_129 1 0.000000e+00 4.005250e-06 ; 0.354992 -4.005250e-06 1.000000e+00 9.999073e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 999 1009 - N_Lyso_128 CB_Lyso_129 1 0.000000e+00 3.879289e-06 ; 0.354048 -3.879289e-06 4.599057e-01 1.907750e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 999 1010 - N_Lyso_128 C_Lyso_129 1 2.481835e-03 1.188654e-05 ; 0.410564 1.295480e-01 5.317523e-01 4.282267e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 999 1011 - N_Lyso_128 N_Lyso_130 1 2.822429e-03 8.376762e-06 ; 0.379090 2.377442e-01 8.004427e-01 7.862763e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 999 1013 - N_Lyso_128 CA_Lyso_130 1 1.047673e-02 1.038360e-04 ; 0.463469 2.642673e-01 7.360480e-01 4.316812e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 999 1014 - N_Lyso_128 CB_Lyso_130 1 4.974236e-03 3.342802e-05 ; 0.434408 1.850470e-01 7.626948e-02 2.087490e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 999 1015 - N_Lyso_128 N_Lyso_131 1 1.463871e-03 5.741520e-06 ; 0.397119 9.330802e-02 8.254310e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 999 1018 - N_Lyso_128 CA_Lyso_131 1 7.906116e-03 9.097949e-05 ; 0.475149 1.717604e-01 3.795006e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 999 1019 - N_Lyso_128 CB_Lyso_131 1 1.019664e-02 8.689006e-05 ; 0.451945 2.991467e-01 4.518487e-01 4.583750e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 999 1020 - N_Lyso_128 CG1_Lyso_131 1 3.610630e-03 1.682711e-05 ; 0.408700 1.936853e-01 5.812578e-02 4.438750e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 999 1021 - N_Lyso_128 CG2_Lyso_131 1 5.511186e-03 2.578412e-05 ; 0.408963 2.944949e-01 4.127704e-01 5.211800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 999 1022 - N_Lyso_128 NH1_Lyso_154 1 0.000000e+00 1.491526e-06 ; 0.326941 -1.491526e-06 1.280000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 999 1214 - N_Lyso_128 NH2_Lyso_154 1 0.000000e+00 1.491526e-06 ; 0.326941 -1.491526e-06 1.280000e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 999 1215 - CA_Lyso_128 OE1_Lyso_128 1 0.000000e+00 9.138439e-07 ; 0.313862 -9.138439e-07 9.885006e-01 9.800598e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1000 1004 - CA_Lyso_128 OE2_Lyso_128 1 0.000000e+00 9.138439e-07 ; 0.313862 -9.138439e-07 9.885006e-01 9.800598e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1000 1005 - CA_Lyso_128 CB_Lyso_129 1 0.000000e+00 3.972688e-05 ; 0.429791 -3.972688e-05 9.999944e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1000 1010 - CA_Lyso_128 C_Lyso_129 1 0.000000e+00 8.054296e-06 ; 0.376272 -8.054296e-06 1.000000e+00 9.999957e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1000 1011 - CA_Lyso_128 O_Lyso_129 1 0.000000e+00 3.756301e-05 ; 0.427789 -3.756301e-05 2.065249e-01 6.753111e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1000 1012 - CA_Lyso_128 N_Lyso_130 1 0.000000e+00 4.559684e-06 ; 0.358849 -4.559684e-06 9.999994e-01 4.463867e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1000 1013 - CA_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.502893e-05 ; 0.413558 -2.502893e-05 9.999992e-01 4.308546e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1000 1014 - CA_Lyso_128 CB_Lyso_130 1 6.868228e-03 1.199026e-04 ; 0.509328 9.835603e-02 7.793794e-01 1.151145e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1000 1015 - CA_Lyso_128 C_Lyso_130 1 9.572188e-03 1.264809e-04 ; 0.486223 1.811080e-01 7.384817e-01 2.182121e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1000 1016 - CA_Lyso_128 N_Lyso_131 1 6.272359e-03 3.034769e-05 ; 0.411259 3.240980e-01 9.993870e-01 1.831130e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1000 1018 - CA_Lyso_128 CA_Lyso_131 1 1.053689e-02 1.091774e-04 ; 0.466914 2.542333e-01 9.999476e-01 7.128060e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1000 1019 - CA_Lyso_128 CB_Lyso_131 1 4.959855e-03 2.615844e-05 ; 0.417212 2.351074e-01 1.000000e+00 1.033982e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1000 1020 - CA_Lyso_128 CG1_Lyso_131 1 3.885254e-03 1.496594e-05 ; 0.395926 2.521591e-01 8.315143e-01 6.171350e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1000 1021 - CA_Lyso_128 CG2_Lyso_131 1 1.875291e-03 3.977981e-06 ; 0.358453 2.210114e-01 9.211631e-01 1.252826e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1000 1022 - CA_Lyso_128 C_Lyso_131 1 1.533120e-02 2.242251e-04 ; 0.494521 2.620643e-01 2.197008e-01 4.997475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1000 1023 - CA_Lyso_128 N_Lyso_132 1 1.244742e-02 1.180121e-04 ; 0.460053 3.282256e-01 7.953614e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1000 1025 - CA_Lyso_128 CA_Lyso_132 1 3.687820e-02 1.015791e-03 ; 0.549548 3.347149e-01 9.023333e-01 8.337375e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1000 1026 - CA_Lyso_128 CB_Lyso_132 1 2.267641e-02 3.945639e-04 ; 0.509046 3.258152e-01 9.122210e-01 1.616530e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1000 1027 - CA_Lyso_128 CG_Lyso_132 1 1.353046e-02 1.741636e-04 ; 0.484106 2.627895e-01 2.228207e-01 7.642725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1000 1028 - CA_Lyso_128 OD1_Lyso_132 1 1.844324e-03 1.209954e-05 ; 0.432669 7.028220e-02 5.275058e-03 4.997975e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1000 1029 - CA_Lyso_128 ND2_Lyso_132 1 4.374227e-03 1.764920e-05 ; 0.398998 2.710302e-01 3.879819e-01 1.995057e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1000 1030 - CA_Lyso_128 NH1_Lyso_154 1 0.000000e+00 1.357601e-05 ; 0.393005 -1.357601e-05 7.145000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1000 1214 - CA_Lyso_128 NH2_Lyso_154 1 0.000000e+00 1.357601e-05 ; 0.393005 -1.357601e-05 7.145000e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1000 1215 - CB_Lyso_128 CA_Lyso_129 1 0.000000e+00 2.716844e-05 ; 0.416395 -2.716844e-05 9.999999e-01 9.999960e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1001 1009 - CB_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.785777e-05 ; 0.402086 -1.785777e-05 7.987605e-01 3.590378e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1001 1010 - CB_Lyso_128 C_Lyso_129 1 0.000000e+00 7.295029e-05 ; 0.452118 -7.295029e-05 5.612488e-02 5.335713e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1001 1011 - CB_Lyso_128 N_Lyso_130 1 0.000000e+00 8.422807e-06 ; 0.377678 -8.422807e-06 1.250000e-07 1.207199e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1001 1013 - CB_Lyso_128 N_Lyso_131 1 0.000000e+00 7.368716e-06 ; 0.373493 -7.368716e-06 2.290000e-06 1.754172e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1001 1018 - CB_Lyso_128 CA_Lyso_131 1 0.000000e+00 7.945626e-05 ; 0.455349 -7.945626e-05 2.734267e-02 9.839725e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1001 1019 - CB_Lyso_128 CB_Lyso_131 1 1.300895e-02 2.198686e-04 ; 0.506586 1.924248e-01 4.662003e-01 1.105455e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1001 1020 - CB_Lyso_128 CG1_Lyso_131 1 3.695112e-03 2.638343e-05 ; 0.438818 1.293790e-01 8.230408e-02 6.649862e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1001 1021 - CB_Lyso_128 CG2_Lyso_131 1 4.874325e-03 3.316540e-05 ; 0.435306 1.790951e-01 4.138788e-01 1.271777e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1001 1022 - CB_Lyso_128 CA_Lyso_132 1 0.000000e+00 5.586630e-05 ; 0.442177 -5.586630e-05 9.075000e-06 7.569325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1001 1026 - CB_Lyso_128 CB_Lyso_132 1 6.560285e-03 1.065903e-04 ; 0.503268 1.009411e-01 1.547726e-02 2.173925e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1001 1027 - CB_Lyso_128 CG_Lyso_132 1 4.248283e-03 4.195391e-05 ; 0.463191 1.075460e-01 1.088732e-02 5.922075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1001 1028 - CB_Lyso_128 OD1_Lyso_132 1 0.000000e+00 2.322909e-06 ; 0.339237 -2.322909e-06 4.909200e-04 3.448100e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1001 1029 - CB_Lyso_128 ND2_Lyso_132 1 4.947403e-03 2.240357e-05 ; 0.406746 2.731349e-01 3.752156e-01 1.852040e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1001 1030 - CG_Lyso_128 O_Lyso_128 1 0.000000e+00 5.308287e-06 ; 0.363423 -5.308287e-06 9.843773e-01 9.726197e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1002 1007 - CG_Lyso_128 N_Lyso_129 1 0.000000e+00 2.476266e-05 ; 0.413190 -2.476266e-05 9.998725e-01 9.909545e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1002 1008 - CG_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.321574e-04 ; 0.475070 -1.321574e-04 7.769824e-01 8.059196e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1002 1009 - CG_Lyso_128 CB_Lyso_129 1 0.000000e+00 7.837307e-06 ; 0.375417 -7.837307e-06 5.148240e-03 1.247583e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1002 1010 - CG_Lyso_128 CA_Lyso_131 1 0.000000e+00 6.652620e-05 ; 0.448659 -6.652620e-05 2.120893e-02 8.855492e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1002 1019 - CG_Lyso_128 CB_Lyso_131 1 1.003492e-02 1.446644e-04 ; 0.493334 1.740228e-01 2.621357e-01 8.889955e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1002 1020 - CG_Lyso_128 CG1_Lyso_131 1 2.402421e-03 1.202237e-05 ; 0.413577 1.200184e-01 8.071813e-02 7.823710e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1002 1021 - CG_Lyso_128 CG2_Lyso_131 1 3.130224e-03 1.421261e-05 ; 0.406927 1.723523e-01 3.287412e-01 1.151689e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1002 1022 - CG_Lyso_128 N_Lyso_132 1 0.000000e+00 4.747743e-06 ; 0.360059 -4.747743e-06 1.957225e-04 7.914000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1002 1025 - CG_Lyso_128 CA_Lyso_132 1 1.120350e-02 2.501124e-04 ; 0.530636 1.254621e-01 1.542492e-02 5.097600e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1002 1026 - CG_Lyso_128 CB_Lyso_132 1 1.134252e-02 1.509354e-04 ; 0.486796 2.130922e-01 1.061995e-01 1.684822e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1002 1027 - CG_Lyso_128 CG_Lyso_132 1 6.810034e-03 4.725346e-05 ; 0.436731 2.453607e-01 1.587703e-01 1.279477e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1002 1028 - CG_Lyso_128 OD1_Lyso_132 1 7.775667e-04 1.933629e-06 ; 0.368077 7.817037e-02 6.149545e-03 1.312237e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1002 1029 - CG_Lyso_128 ND2_Lyso_132 1 1.266181e-03 1.712700e-06 ; 0.332556 2.340187e-01 2.578247e-01 2.722897e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1002 1030 - CD_Lyso_128 C_Lyso_128 1 0.000000e+00 3.182212e-06 ; 0.348252 -3.182212e-06 5.900466e-01 7.192630e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1003 1006 - CD_Lyso_128 O_Lyso_128 1 0.000000e+00 7.845984e-07 ; 0.309899 -7.845984e-07 1.206594e-01 1.153465e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1003 1007 - CD_Lyso_128 N_Lyso_129 1 0.000000e+00 1.333086e-06 ; 0.323895 -1.333086e-06 1.908297e-03 1.023784e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1003 1008 - CD_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.189452e-05 ; 0.388698 -1.189452e-05 2.913625e-04 6.799268e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1003 1009 - CD_Lyso_128 CA_Lyso_131 1 0.000000e+00 1.439779e-05 ; 0.394934 -1.439779e-05 2.125742e-03 4.203430e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1003 1019 - CD_Lyso_128 CB_Lyso_131 1 3.602198e-03 2.529809e-05 ; 0.437609 1.282293e-01 7.793743e-02 6.439415e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1003 1020 - CD_Lyso_128 CG1_Lyso_131 1 6.325075e-04 1.246911e-06 ; 0.354102 8.021134e-02 2.923919e-02 6.145805e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1003 1021 - CD_Lyso_128 CG2_Lyso_131 1 8.559585e-04 1.407979e-06 ; 0.343577 1.300916e-01 1.096231e-01 8.735260e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1003 1022 - CD_Lyso_128 N_Lyso_132 1 0.000000e+00 2.201552e-06 ; 0.337723 -2.201552e-06 6.435000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1003 1025 - CD_Lyso_128 CA_Lyso_132 1 0.000000e+00 1.561262e-05 ; 0.397609 -1.561262e-05 3.675750e-04 2.874550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1003 1026 - CD_Lyso_128 CB_Lyso_132 1 0.000000e+00 6.514044e-06 ; 0.369676 -6.514044e-06 1.114442e-03 1.188543e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1003 1027 - CD_Lyso_128 CG_Lyso_132 1 1.869208e-03 9.546682e-06 ; 0.414985 9.149613e-02 9.212110e-03 1.554792e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1003 1028 - CD_Lyso_128 OD1_Lyso_132 1 0.000000e+00 8.394026e-07 ; 0.311648 -8.394026e-07 1.492695e-03 1.649050e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1003 1029 - CD_Lyso_128 ND2_Lyso_132 1 1.236675e-03 1.894764e-06 ; 0.339534 2.017884e-01 1.740062e-01 3.439195e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1003 1030 -OE1_Lyso_128 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1004 -OE1_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1005 -OE1_Lyso_128 C_Lyso_128 1 0.000000e+00 1.564294e-06 ; 0.328241 -1.564294e-06 6.821337e-02 3.867031e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1004 1006 -OE1_Lyso_128 O_Lyso_128 1 0.000000e+00 8.219799e-06 ; 0.376911 -8.219799e-06 1.297335e-01 1.147759e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1004 1007 -OE1_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1012 -OE1_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1017 -OE1_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.317524e-06 ; 0.357220 -4.317524e-06 3.304525e-04 2.162430e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1004 1019 -OE1_Lyso_128 CB_Lyso_131 1 1.210076e-03 3.181397e-06 ; 0.371507 1.150662e-01 3.538836e-02 3.776800e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1004 1020 -OE1_Lyso_128 CG1_Lyso_131 1 4.072815e-04 4.301050e-07 ; 0.319115 9.641727e-02 2.076169e-02 3.184320e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1004 1021 -OE1_Lyso_128 CG2_Lyso_131 1 5.220329e-04 4.765531e-07 ; 0.311460 1.429633e-01 7.806082e-02 4.842897e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1004 1022 -OE1_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1024 -OE1_Lyso_128 N_Lyso_132 1 0.000000e+00 6.245302e-07 ; 0.304062 -6.245302e-07 2.422750e-05 1.110250e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1004 1025 -OE1_Lyso_128 CA_Lyso_132 1 0.000000e+00 4.575833e-06 ; 0.358954 -4.575833e-06 1.236700e-04 3.930625e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1004 1026 -OE1_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.047155e-06 ; 0.335683 -2.047155e-06 2.497525e-04 1.148367e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1004 1027 -OE1_Lyso_128 OD1_Lyso_132 1 0.000000e+00 1.203755e-05 ; 0.389085 -1.203755e-05 8.347477e-03 5.916245e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1004 1029 -OE1_Lyso_128 ND2_Lyso_132 1 2.178893e-04 8.149022e-08 ; 0.268418 1.456486e-01 4.623941e-02 2.722745e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1004 1030 -OE1_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1032 -OE1_Lyso_128 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1040 -OE1_Lyso_128 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1045 -OE1_Lyso_128 NZ_Lyso_135 1 0.000000e+00 1.076564e-06 ; 0.318178 -1.076564e-06 2.399250e-05 1.248825e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1004 1052 -OE1_Lyso_128 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1054 -OE1_Lyso_128 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1060 -OE1_Lyso_128 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1071 -OE1_Lyso_128 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1085 -OE1_Lyso_128 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1097 -OE1_Lyso_128 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1102 -OE1_Lyso_128 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1105 -OE1_Lyso_128 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1111 -OE1_Lyso_128 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1114 -OE1_Lyso_128 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1121 -OE1_Lyso_128 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1128 -OE1_Lyso_128 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1133 -OE1_Lyso_128 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1136 -OE1_Lyso_128 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1147 -OE1_Lyso_128 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1152 -OE1_Lyso_128 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1161 -OE1_Lyso_128 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1172 -OE1_Lyso_128 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1179 -OE1_Lyso_128 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1187 -OE1_Lyso_128 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1194 -OE1_Lyso_128 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1201 -OE1_Lyso_128 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1206 -OE1_Lyso_128 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1217 -OE1_Lyso_128 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1224 -OE1_Lyso_128 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1228 -OE1_Lyso_128 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1235 -OE1_Lyso_128 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1249 -OE1_Lyso_128 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1254 -OE1_Lyso_128 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1255 -OE1_Lyso_128 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1257 -OE1_Lyso_128 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1262 -OE1_Lyso_128 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1004 1274 -OE1_Lyso_128 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1283 -OE1_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1004 1284 -OE2_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1005 1005 -OE2_Lyso_128 C_Lyso_128 1 0.000000e+00 1.564294e-06 ; 0.328241 -1.564294e-06 6.821337e-02 3.867031e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1005 1006 -OE2_Lyso_128 O_Lyso_128 1 0.000000e+00 8.219799e-06 ; 0.376911 -8.219799e-06 1.297335e-01 1.147759e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1005 1007 -OE2_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1012 -OE2_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1017 -OE2_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.317524e-06 ; 0.357220 -4.317524e-06 3.304525e-04 2.162430e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1005 1019 -OE2_Lyso_128 CB_Lyso_131 1 1.210076e-03 3.181397e-06 ; 0.371507 1.150662e-01 3.538836e-02 3.776800e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1005 1020 -OE2_Lyso_128 CG1_Lyso_131 1 4.072815e-04 4.301050e-07 ; 0.319115 9.641727e-02 2.076169e-02 3.184320e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1005 1021 -OE2_Lyso_128 CG2_Lyso_131 1 5.220329e-04 4.765531e-07 ; 0.311460 1.429633e-01 7.806082e-02 4.842897e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1005 1022 -OE2_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1024 -OE2_Lyso_128 N_Lyso_132 1 0.000000e+00 6.245302e-07 ; 0.304062 -6.245302e-07 2.422750e-05 1.110250e-05 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1005 1025 -OE2_Lyso_128 CA_Lyso_132 1 0.000000e+00 4.575833e-06 ; 0.358954 -4.575833e-06 1.236700e-04 3.930625e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1005 1026 -OE2_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.047155e-06 ; 0.335683 -2.047155e-06 2.497525e-04 1.148367e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1005 1027 -OE2_Lyso_128 OD1_Lyso_132 1 0.000000e+00 1.203755e-05 ; 0.389085 -1.203755e-05 8.347477e-03 5.916245e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1005 1029 -OE2_Lyso_128 ND2_Lyso_132 1 2.178893e-04 8.149022e-08 ; 0.268418 1.456486e-01 4.623941e-02 2.722745e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1005 1030 -OE2_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1032 -OE2_Lyso_128 O_Lyso_133 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1040 -OE2_Lyso_128 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1045 -OE2_Lyso_128 NZ_Lyso_135 1 0.000000e+00 1.076564e-06 ; 0.318178 -1.076564e-06 2.399250e-05 1.248825e-04 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1005 1052 -OE2_Lyso_128 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1054 -OE2_Lyso_128 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1060 -OE2_Lyso_128 O_Lyso_137 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1071 -OE2_Lyso_128 O_Lyso_138 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1085 -OE2_Lyso_128 O_Lyso_139 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1097 -OE2_Lyso_128 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1102 -OE2_Lyso_128 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1105 -OE2_Lyso_128 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1111 -OE2_Lyso_128 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1114 -OE2_Lyso_128 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1121 -OE2_Lyso_128 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1128 -OE2_Lyso_128 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1133 -OE2_Lyso_128 O_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1136 -OE2_Lyso_128 O_Lyso_145 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1147 -OE2_Lyso_128 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1152 -OE2_Lyso_128 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1161 -OE2_Lyso_128 O_Lyso_148 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1172 -OE2_Lyso_128 O_Lyso_149 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1179 -OE2_Lyso_128 O_Lyso_150 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1187 -OE2_Lyso_128 O_Lyso_151 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1194 -OE2_Lyso_128 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1201 -OE2_Lyso_128 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1206 -OE2_Lyso_128 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1217 -OE2_Lyso_128 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1224 -OE2_Lyso_128 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1228 -OE2_Lyso_128 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1235 -OE2_Lyso_128 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1249 -OE2_Lyso_128 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1005 1254 -OE2_Lyso_128 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1005 1255 -OE2_Lyso_128 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1257 -OE2_Lyso_128 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1262 -OE2_Lyso_128 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1005 1274 -OE2_Lyso_128 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1005 1283 -OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1005 1284 - C_Lyso_128 O_Lyso_129 1 0.000000e+00 4.648134e-06 ; 0.359424 -4.648134e-06 9.999844e-01 8.656803e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1006 1012 - C_Lyso_128 N_Lyso_130 1 0.000000e+00 1.535751e-06 ; 0.327738 -1.535751e-06 1.000000e+00 9.276700e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1006 1013 - C_Lyso_128 CA_Lyso_130 1 0.000000e+00 4.881861e-06 ; 0.360896 -4.881861e-06 1.000000e+00 7.592018e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1006 1014 - C_Lyso_128 CB_Lyso_130 1 0.000000e+00 9.777965e-06 ; 0.382402 -9.777965e-06 4.535307e-01 1.693234e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1006 1015 - C_Lyso_128 C_Lyso_130 1 3.333001e-03 1.600932e-05 ; 0.410761 1.734755e-01 9.692521e-01 3.322248e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1006 1016 - C_Lyso_128 N_Lyso_131 1 2.152285e-03 3.891556e-06 ; 0.349036 2.975885e-01 9.995790e-01 3.066732e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1006 1018 - C_Lyso_128 CA_Lyso_131 1 5.669977e-03 2.944909e-05 ; 0.416149 2.729171e-01 9.999207e-01 4.956495e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1006 1019 - C_Lyso_128 CB_Lyso_131 1 4.562042e-03 2.060537e-05 ; 0.406571 2.525097e-01 9.990504e-01 7.364395e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1006 1020 - C_Lyso_128 CG1_Lyso_131 1 1.965501e-03 5.131962e-06 ; 0.371081 1.881928e-01 1.473863e-01 3.794587e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1006 1021 - C_Lyso_128 CG2_Lyso_131 1 1.954600e-03 4.385038e-06 ; 0.361814 2.178122e-01 6.138629e-01 8.884687e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1006 1022 - C_Lyso_128 C_Lyso_131 1 7.617638e-03 4.814985e-05 ; 0.429994 3.012906e-01 4.710843e-01 2.277200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1006 1023 - C_Lyso_128 N_Lyso_132 1 3.450480e-03 8.763967e-06 ; 0.369377 3.396240e-01 9.927146e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1006 1025 - C_Lyso_128 CA_Lyso_132 1 1.088436e-02 8.715994e-05 ; 0.447286 3.398042e-01 9.961992e-01 4.324300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1006 1026 - C_Lyso_128 CB_Lyso_132 1 5.530167e-03 2.249557e-05 ; 0.399540 3.398752e-01 9.975758e-01 2.931025e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1006 1027 - C_Lyso_128 CG_Lyso_132 1 5.531293e-03 2.673227e-05 ; 0.411183 2.861261e-01 3.507792e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1006 1028 - C_Lyso_128 ND2_Lyso_132 1 1.813365e-03 2.818909e-06 ; 0.340355 2.916282e-01 3.903906e-01 8.692450e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1006 1030 - O_Lyso_128 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1007 - O_Lyso_128 CB_Lyso_129 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999956e-01 9.990333e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1007 1010 - O_Lyso_128 C_Lyso_129 1 0.000000e+00 4.764542e-07 ; 0.297282 -4.764542e-07 1.000000e+00 9.849043e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1007 1011 - O_Lyso_128 O_Lyso_129 1 0.000000e+00 2.560057e-06 ; 0.341996 -2.560057e-06 9.999952e-01 8.720926e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1007 1012 - O_Lyso_128 N_Lyso_130 1 0.000000e+00 2.923481e-06 ; 0.345800 -2.923481e-06 9.998367e-01 6.129850e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1007 1013 - O_Lyso_128 CA_Lyso_130 1 0.000000e+00 6.525251e-06 ; 0.369729 -6.525251e-06 9.983664e-01 4.727631e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1007 1014 - O_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.317410e-06 ; 0.323576 -1.317410e-06 4.966205e-03 1.707254e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1007 1015 - O_Lyso_128 C_Lyso_130 1 1.629074e-03 3.586115e-06 ; 0.360673 1.850110e-01 9.191228e-01 2.517397e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1007 1016 - O_Lyso_128 O_Lyso_130 1 1.834258e-03 1.193705e-05 ; 0.432089 7.046345e-02 3.211900e-01 8.160121e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1007 1017 - O_Lyso_128 N_Lyso_131 1 5.687701e-04 3.079244e-07 ; 0.285486 2.626452e-01 9.969885e-01 6.034555e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1007 1018 - O_Lyso_128 CA_Lyso_131 1 1.370323e-03 1.903425e-06 ; 0.334030 2.466323e-01 9.997591e-01 8.261900e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1007 1019 - O_Lyso_128 CB_Lyso_131 1 1.217191e-03 1.578941e-06 ; 0.330244 2.345804e-01 9.994220e-01 1.044029e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1007 1020 - O_Lyso_128 CG1_Lyso_131 1 7.562678e-04 7.180118e-07 ; 0.313504 1.991405e-01 3.776982e-01 7.859572e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1007 1021 - O_Lyso_128 CG2_Lyso_131 1 5.219752e-04 3.372288e-07 ; 0.294022 2.019832e-01 6.253379e-01 1.231296e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1007 1022 - O_Lyso_128 C_Lyso_131 1 2.023083e-03 3.014609e-06 ; 0.337963 3.394191e-01 9.887673e-01 3.289450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1007 1023 - O_Lyso_128 O_Lyso_131 1 6.384384e-03 4.333608e-05 ; 0.435133 2.351410e-01 3.873111e-01 4.002110e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1007 1024 - O_Lyso_128 N_Lyso_132 1 4.131237e-04 1.254966e-07 ; 0.259274 3.399917e-01 9.998386e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1007 1025 - O_Lyso_128 CA_Lyso_132 1 2.115486e-03 3.290680e-06 ; 0.340392 3.399968e-01 9.999387e-01 4.999250e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1007 1026 - O_Lyso_128 CB_Lyso_132 1 9.998762e-04 7.351188e-07 ; 0.300424 3.399969e-01 9.999392e-01 7.501450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1007 1027 - O_Lyso_128 CG_Lyso_132 1 1.044642e-03 9.206483e-07 ; 0.309638 2.963339e-01 4.277977e-01 2.691475e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1007 1028 - O_Lyso_128 OD1_Lyso_132 1 1.234342e-03 1.437240e-06 ; 0.324351 2.650219e-01 3.599109e-01 2.080075e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1007 1029 - O_Lyso_128 ND2_Lyso_132 1 2.831036e-04 7.355162e-08 ; 0.252605 2.724198e-01 3.959605e-01 1.981805e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1007 1030 - O_Lyso_128 C_Lyso_132 1 0.000000e+00 9.428747e-07 ; 0.314681 -9.428747e-07 5.322975e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1007 1031 - O_Lyso_128 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1032 - O_Lyso_128 N_Lyso_133 1 0.000000e+00 8.529750e-07 ; 0.312065 -8.529750e-07 7.887500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1007 1033 - O_Lyso_128 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1040 - O_Lyso_128 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1045 - O_Lyso_128 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1054 - O_Lyso_128 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1060 - O_Lyso_128 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1071 - O_Lyso_128 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1085 - O_Lyso_128 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1097 - O_Lyso_128 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1102 - O_Lyso_128 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1105 - O_Lyso_128 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1111 - O_Lyso_128 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1114 - O_Lyso_128 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1121 - O_Lyso_128 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1128 - O_Lyso_128 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1133 - O_Lyso_128 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1136 - O_Lyso_128 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1147 - O_Lyso_128 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1152 - O_Lyso_128 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1161 - O_Lyso_128 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1172 - O_Lyso_128 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1179 - O_Lyso_128 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1187 - O_Lyso_128 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1194 - O_Lyso_128 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1201 - O_Lyso_128 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1206 - O_Lyso_128 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1217 - O_Lyso_128 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1224 - O_Lyso_128 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1228 - O_Lyso_128 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1235 - O_Lyso_128 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1249 - O_Lyso_128 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1007 1254 - O_Lyso_128 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1007 1255 - O_Lyso_128 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1257 - O_Lyso_128 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1262 - O_Lyso_128 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1007 1274 - O_Lyso_128 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1007 1283 - O_Lyso_128 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1007 1284 - N_Lyso_129 CA_Lyso_130 1 0.000000e+00 4.769751e-06 ; 0.360198 -4.769751e-06 9.999983e-01 9.999798e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1008 1014 - N_Lyso_129 CB_Lyso_130 1 0.000000e+00 4.325134e-06 ; 0.357273 -4.325134e-06 4.053765e-01 2.009595e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1008 1015 - N_Lyso_129 C_Lyso_130 1 2.053726e-03 1.059436e-05 ; 0.415676 9.952915e-02 2.195818e-01 3.170082e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1008 1016 - N_Lyso_129 N_Lyso_131 1 3.666045e-03 1.282312e-05 ; 0.389612 2.620245e-01 4.458539e-01 2.731427e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1008 1018 - N_Lyso_129 CA_Lyso_131 1 1.211019e-02 1.337189e-04 ; 0.471889 2.741886e-01 2.781131e-01 1.106517e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1008 1019 - N_Lyso_129 CB_Lyso_131 1 9.151007e-03 9.943630e-05 ; 0.470630 2.105391e-01 1.080977e-01 1.802225e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1008 1020 - N_Lyso_129 CG2_Lyso_131 1 3.197998e-03 2.233815e-05 ; 0.437215 1.144588e-01 2.586728e-02 2.793467e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1008 1022 - N_Lyso_129 N_Lyso_132 1 1.600001e-03 6.380743e-06 ; 0.398222 1.003019e-01 9.456802e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1008 1025 - N_Lyso_129 CA_Lyso_132 1 1.120489e-02 1.278373e-04 ; 0.474469 2.455263e-01 1.592822e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1008 1026 - N_Lyso_129 CB_Lyso_132 1 7.800331e-03 4.830131e-05 ; 0.428523 3.149250e-01 6.141031e-01 4.540600e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1008 1027 - N_Lyso_129 OD1_Lyso_132 1 0.000000e+00 6.457658e-07 ; 0.304911 -6.457658e-07 1.369625e-04 2.548775e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1008 1029 - N_Lyso_129 ND2_Lyso_132 1 4.198734e-03 1.889198e-05 ; 0.406312 2.332918e-01 1.255586e-01 2.501850e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1008 1030 - CA_Lyso_129 CB_Lyso_130 1 0.000000e+00 3.770187e-05 ; 0.427921 -3.770187e-05 9.999897e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1015 - CA_Lyso_129 C_Lyso_130 1 0.000000e+00 9.944901e-06 ; 0.382942 -9.944901e-06 1.000000e+00 9.999946e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1009 1016 - CA_Lyso_129 O_Lyso_130 1 0.000000e+00 5.388091e-05 ; 0.440845 -5.388091e-05 8.292871e-02 6.645339e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1009 1017 - CA_Lyso_129 N_Lyso_131 1 0.000000e+00 6.210932e-06 ; 0.368211 -6.210932e-06 9.999960e-01 4.523241e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1009 1018 - CA_Lyso_129 CA_Lyso_131 1 0.000000e+00 3.428768e-05 ; 0.424549 -3.428768e-05 9.999591e-01 4.374898e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1019 - CA_Lyso_129 CB_Lyso_131 1 0.000000e+00 1.073228e-04 ; 0.466900 -1.073228e-04 8.136197e-01 2.387542e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1020 - CA_Lyso_129 CG1_Lyso_131 1 0.000000e+00 1.436591e-04 ; 0.478385 -1.436591e-04 3.255084e-02 9.061937e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1021 - CA_Lyso_129 CG2_Lyso_131 1 0.000000e+00 1.057526e-04 ; 0.466327 -1.057526e-04 2.186848e-01 1.813329e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1022 - CA_Lyso_129 C_Lyso_131 1 8.525907e-03 1.142957e-04 ; 0.487396 1.589979e-01 6.912293e-01 3.139653e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1009 1023 - CA_Lyso_129 N_Lyso_132 1 4.998389e-03 2.307465e-05 ; 0.408054 2.706855e-01 9.997988e-01 5.175682e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1009 1025 - CA_Lyso_129 CA_Lyso_132 1 7.539694e-03 6.559814e-05 ; 0.453513 2.166486e-01 9.999867e-01 1.480443e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1026 - CA_Lyso_129 CB_Lyso_132 1 3.489318e-03 1.331968e-05 ; 0.395329 2.285216e-01 1.000000e+00 1.175249e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1009 1027 - CA_Lyso_129 CG_Lyso_132 1 1.135193e-02 1.305058e-04 ; 0.475073 2.468594e-01 6.318036e-01 5.198155e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1009 1028 - CA_Lyso_129 OD1_Lyso_132 1 0.000000e+00 9.182609e-06 ; 0.380406 -9.182609e-06 7.979057e-03 4.945267e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1009 1029 - CA_Lyso_129 ND2_Lyso_132 1 6.607896e-03 5.233821e-05 ; 0.446470 2.085680e-01 4.053784e-01 7.022625e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1009 1030 - CA_Lyso_129 C_Lyso_132 1 1.722981e-02 2.385129e-04 ; 0.490010 3.111638e-01 5.707916e-01 6.815525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1009 1031 - CA_Lyso_129 N_Lyso_133 1 1.117916e-02 9.245822e-05 ; 0.449700 3.379191e-01 9.603447e-01 1.271650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1009 1033 - CA_Lyso_129 CA_Lyso_133 1 3.334379e-02 8.198609e-04 ; 0.539247 3.390235e-01 9.811912e-01 6.952775e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1034 - CA_Lyso_129 CB_Lyso_133 1 2.181181e-02 3.517636e-04 ; 0.502643 3.381212e-01 9.641253e-01 7.624850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1009 1035 - CA_Lyso_129 CG_Lyso_133 1 1.134855e-02 1.188652e-04 ; 0.467756 2.708731e-01 9.613467e-01 4.958507e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1036 - CA_Lyso_129 CD1_Lyso_133 1 1.031110e-02 9.604185e-05 ; 0.458697 2.767512e-01 8.471479e-01 3.897530e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1037 - CA_Lyso_129 CD2_Lyso_133 1 6.000916e-03 8.054444e-05 ; 0.487494 1.117737e-01 2.532729e-02 2.881757e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1038 - CA_Lyso_129 CB_Lyso_150 1 0.000000e+00 1.165096e-04 ; 0.470107 -1.165096e-04 7.887500e-06 2.500475e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1182 - CA_Lyso_129 CG1_Lyso_150 1 9.244149e-03 1.824578e-04 ; 0.519855 1.170877e-01 1.310693e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1009 1183 - CA_Lyso_129 CG2_Lyso_150 1 0.000000e+00 2.772967e-05 ; 0.417105 -2.772967e-05 4.424400e-04 1.878925e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1184 - CA_Lyso_129 CD_Lyso_150 1 9.243094e-03 1.353683e-04 ; 0.494633 1.577821e-01 2.891785e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1185 - CA_Lyso_129 CA_Lyso_153 1 0.000000e+00 1.023649e-04 ; 0.465064 -1.023649e-04 3.284500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1203 - CA_Lyso_129 CB_Lyso_153 1 0.000000e+00 2.423110e-05 ; 0.412443 -2.423110e-05 1.172295e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1009 1204 - CA_Lyso_129 CA_Lyso_154 1 0.000000e+00 1.235441e-04 ; 0.472409 -1.235441e-04 3.880000e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1009 1208 - CA_Lyso_129 CB_Lyso_154 1 0.000000e+00 7.793409e-05 ; 0.454615 -7.793409e-05 9.250000e-08 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1009 1209 - CB_Lyso_129 CA_Lyso_130 1 0.000000e+00 2.097879e-05 ; 0.407519 -2.097879e-05 9.999940e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1014 - CB_Lyso_129 CB_Lyso_130 1 0.000000e+00 1.249804e-05 ; 0.390304 -1.249804e-05 7.395997e-01 2.631405e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1010 1015 - CB_Lyso_129 C_Lyso_130 1 0.000000e+00 4.091452e-06 ; 0.355623 -4.091452e-06 2.943837e-03 4.881221e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1010 1016 - CB_Lyso_129 CA_Lyso_132 1 0.000000e+00 2.903256e-04 ; 0.507271 -2.903256e-04 1.061074e-02 1.638453e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1026 - CB_Lyso_129 CB_Lyso_132 1 7.490115e-03 9.447540e-05 ; 0.482472 1.484562e-01 2.148854e-01 1.198095e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1010 1027 - CB_Lyso_129 CG_Lyso_132 1 0.000000e+00 8.390447e-06 ; 0.377557 -8.390447e-06 5.037750e-05 6.839355e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1010 1028 - CB_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.874769e-06 ; 0.354014 -3.874769e-06 7.758500e-05 7.596080e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1010 1029 - CB_Lyso_129 ND2_Lyso_132 1 0.000000e+00 7.595577e-06 ; 0.374438 -7.595577e-06 8.414000e-05 9.889410e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1010 1030 - CB_Lyso_129 CA_Lyso_133 1 0.000000e+00 3.507292e-05 ; 0.425351 -3.507292e-05 5.723000e-05 1.319567e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1034 - CB_Lyso_129 CB_Lyso_133 1 6.018470e-03 8.544665e-05 ; 0.492079 1.059783e-01 1.243651e-02 1.583832e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1010 1035 - CB_Lyso_129 CG_Lyso_133 1 1.159504e-02 1.360691e-04 ; 0.476703 2.470161e-01 8.372844e-01 6.867787e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1036 - CB_Lyso_129 CD1_Lyso_133 1 6.015740e-03 3.628599e-05 ; 0.426653 2.493327e-01 6.419105e-01 5.033320e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1010 1037 - CB_Lyso_129 CD2_Lyso_133 1 0.000000e+00 9.261845e-06 ; 0.380678 -9.261845e-06 2.197897e-03 3.669240e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1010 1038 - CB_Lyso_129 CD_Lyso_150 1 4.208271e-03 3.710214e-05 ; 0.454516 1.193297e-01 1.369097e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1010 1185 - CB_Lyso_129 CA_Lyso_153 1 0.000000e+00 2.401827e-05 ; 0.412140 -2.401827e-05 1.243885e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1203 - CB_Lyso_129 CB_Lyso_153 1 5.256536e-03 5.310416e-05 ; 0.464948 1.300801e-01 1.687414e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1010 1204 - CB_Lyso_129 C_Lyso_153 1 0.000000e+00 9.054539e-06 ; 0.379961 -9.054539e-06 3.155000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1010 1205 - CB_Lyso_129 O_Lyso_153 1 0.000000e+00 3.338794e-06 ; 0.349649 -3.338794e-06 4.225000e-07 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1010 1206 - CB_Lyso_129 CA_Lyso_154 1 0.000000e+00 2.464512e-05 ; 0.413026 -2.464512e-05 1.044617e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1010 1208 - CB_Lyso_129 CB_Lyso_154 1 0.000000e+00 1.602950e-05 ; 0.398483 -1.602950e-05 1.010775e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1010 1209 - C_Lyso_129 O_Lyso_130 1 0.000000e+00 5.556849e-06 ; 0.364812 -5.556849e-06 9.999698e-01 8.525024e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1011 1017 - C_Lyso_129 N_Lyso_131 1 0.000000e+00 1.420895e-06 ; 0.325622 -1.420895e-06 9.999947e-01 9.254916e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1011 1018 - C_Lyso_129 CA_Lyso_131 1 0.000000e+00 5.020473e-06 ; 0.361739 -5.020473e-06 1.000000e+00 7.447821e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1019 - C_Lyso_129 CB_Lyso_131 1 0.000000e+00 2.427466e-05 ; 0.412505 -2.427466e-05 7.680505e-01 2.757270e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1020 - C_Lyso_129 CG1_Lyso_131 1 0.000000e+00 2.921333e-06 ; 0.345779 -2.921333e-06 4.859615e-03 9.596380e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1021 - C_Lyso_129 CG2_Lyso_131 1 0.000000e+00 5.757331e-05 ; 0.443287 -5.757331e-05 2.627305e-02 1.782886e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1022 - C_Lyso_129 C_Lyso_131 1 2.847215e-03 1.292474e-05 ; 0.406912 1.568046e-01 9.818440e-01 4.653972e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1011 1023 - C_Lyso_129 N_Lyso_132 1 1.702760e-03 2.694168e-06 ; 0.341359 2.690431e-01 9.999446e-01 5.344420e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1011 1025 - C_Lyso_129 CA_Lyso_132 1 4.423786e-03 1.919625e-05 ; 0.403866 2.548659e-01 9.999955e-01 7.041245e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1026 - C_Lyso_129 CB_Lyso_132 1 3.641392e-03 1.246138e-05 ; 0.388195 2.660166e-01 9.990014e-01 5.663042e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1011 1027 - C_Lyso_129 OD1_Lyso_132 1 0.000000e+00 1.267227e-06 ; 0.322531 -1.267227e-06 6.409750e-05 2.165675e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1011 1029 - C_Lyso_129 ND2_Lyso_132 1 0.000000e+00 5.194723e-05 ; 0.439505 -5.194723e-05 9.863260e-03 2.929567e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1011 1030 - C_Lyso_129 C_Lyso_132 1 7.784432e-03 4.617746e-05 ; 0.425468 3.280679e-01 7.929275e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1011 1031 - C_Lyso_129 N_Lyso_133 1 3.059790e-03 6.884474e-06 ; 0.361990 3.399792e-01 9.995958e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1011 1033 - C_Lyso_129 CA_Lyso_133 1 1.017691e-02 7.616030e-05 ; 0.442268 3.399718e-01 9.994525e-01 2.501625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1034 - C_Lyso_129 CB_Lyso_133 1 5.569325e-03 2.280988e-05 ; 0.399994 3.399556e-01 9.991366e-01 1.249975e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1011 1035 - C_Lyso_129 CG_Lyso_133 1 4.865493e-03 1.749449e-05 ; 0.391407 3.382925e-01 9.673425e-01 1.073842e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1036 - C_Lyso_129 CD1_Lyso_133 1 4.219973e-03 1.340999e-05 ; 0.383430 3.319945e-01 8.558408e-01 8.463875e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1037 - C_Lyso_129 CD2_Lyso_133 1 1.103609e-03 3.896044e-06 ; 0.390213 7.815314e-02 6.147485e-03 6.714750e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1038 - C_Lyso_129 CB_Lyso_150 1 0.000000e+00 1.487973e-05 ; 0.396019 -1.487973e-05 5.328150e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1011 1182 - C_Lyso_129 CG1_Lyso_150 1 4.225539e-03 2.441161e-05 ; 0.423597 1.828555e-01 4.708808e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1011 1183 - C_Lyso_129 CG2_Lyso_150 1 5.925597e-03 4.764821e-05 ; 0.447596 1.842288e-01 4.836254e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1184 - C_Lyso_129 CD_Lyso_150 1 3.487735e-03 1.523425e-05 ; 0.404309 1.996209e-01 6.523716e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1185 - C_Lyso_129 CB_Lyso_153 1 0.000000e+00 5.997296e-06 ; 0.367138 -5.997296e-06 2.271950e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1011 1204 - O_Lyso_129 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1012 - O_Lyso_129 CB_Lyso_130 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999950e-01 9.991231e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1015 - O_Lyso_129 C_Lyso_130 1 0.000000e+00 5.130167e-07 ; 0.299119 -5.130167e-07 9.999913e-01 9.834023e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1012 1016 - O_Lyso_129 O_Lyso_130 1 0.000000e+00 2.820074e-06 ; 0.344764 -2.820074e-06 9.999959e-01 8.659304e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1012 1017 - O_Lyso_129 N_Lyso_131 1 0.000000e+00 2.078013e-06 ; 0.336102 -2.078013e-06 9.999068e-01 5.877153e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1012 1018 - O_Lyso_129 CA_Lyso_131 1 0.000000e+00 3.990968e-06 ; 0.354887 -3.990968e-06 9.993473e-01 4.427003e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1019 - O_Lyso_129 CB_Lyso_131 1 0.000000e+00 5.098932e-05 ; 0.438824 -5.098932e-05 4.920779e-02 2.268959e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1020 - O_Lyso_129 CG1_Lyso_131 1 0.000000e+00 3.780037e-06 ; 0.353285 -3.780037e-06 1.675000e-05 1.106126e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1021 - O_Lyso_129 CG2_Lyso_131 1 0.000000e+00 4.373728e-06 ; 0.357606 -4.373728e-06 8.097500e-05 1.711021e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1022 - O_Lyso_129 C_Lyso_131 1 1.434250e-03 2.820414e-06 ; 0.353955 1.823379e-01 9.596077e-01 2.768510e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1012 1023 - O_Lyso_129 O_Lyso_131 1 2.187302e-03 1.302771e-05 ; 0.425755 9.180984e-02 5.358918e-01 8.989612e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1012 1024 - O_Lyso_129 N_Lyso_132 1 5.167773e-04 2.487478e-07 ; 0.279947 2.684031e-01 9.996174e-01 5.409582e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1012 1025 - O_Lyso_129 CA_Lyso_132 1 1.191371e-03 1.400426e-06 ; 0.324864 2.533811e-01 9.999596e-01 7.247260e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1026 - O_Lyso_129 CB_Lyso_132 1 1.088921e-03 1.190634e-06 ; 0.320969 2.489742e-01 9.992962e-01 7.890450e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1012 1027 - O_Lyso_129 CG_Lyso_132 1 1.724344e-03 6.421611e-06 ; 0.393704 1.157561e-01 2.561942e-02 2.697782e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1012 1028 - O_Lyso_129 OD1_Lyso_132 1 2.962999e-03 1.591688e-05 ; 0.418493 1.378939e-01 1.922726e-01 1.316437e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1012 1029 - O_Lyso_129 ND2_Lyso_132 1 0.000000e+00 9.366506e-07 ; 0.314508 -9.366506e-07 2.036155e-03 4.911910e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1012 1030 - O_Lyso_129 C_Lyso_132 1 1.681375e-03 2.078816e-06 ; 0.327611 3.399798e-01 9.996080e-01 1.142175e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1012 1031 - O_Lyso_129 O_Lyso_132 1 6.198031e-03 3.956406e-05 ; 0.430700 2.427430e-01 6.852226e-01 6.107475e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1012 1032 - O_Lyso_129 N_Lyso_133 1 3.441173e-04 8.707173e-08 ; 0.251494 3.399976e-01 9.999536e-01 6.637500e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1012 1033 - O_Lyso_129 CA_Lyso_133 1 1.878049e-03 2.593432e-06 ; 0.333704 3.400000e-01 1.000000e+00 5.916475e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1034 - O_Lyso_129 CB_Lyso_133 1 9.997775e-04 7.349678e-07 ; 0.300419 3.399996e-01 9.999923e-01 7.381500e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1012 1035 - O_Lyso_129 CG_Lyso_133 1 1.013059e-03 7.669057e-07 ; 0.301892 3.345550e-01 9.981387e-01 1.492335e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1036 - O_Lyso_129 CD1_Lyso_133 1 1.639837e-03 1.999208e-06 ; 0.326846 3.362662e-01 9.299680e-01 9.091025e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1037 - O_Lyso_129 CD2_Lyso_133 1 1.988750e-03 3.651959e-06 ; 0.349938 2.707537e-01 2.601436e-01 3.352300e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1038 - O_Lyso_129 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1040 - O_Lyso_129 N_Lyso_134 1 0.000000e+00 5.641498e-07 ; 0.301497 -5.641498e-07 4.215825e-04 2.501850e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1012 1041 - O_Lyso_129 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1045 - O_Lyso_129 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1054 - O_Lyso_129 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1060 - O_Lyso_129 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1071 - O_Lyso_129 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1085 - O_Lyso_129 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1097 - O_Lyso_129 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1102 - O_Lyso_129 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1105 - O_Lyso_129 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1111 - O_Lyso_129 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1114 - O_Lyso_129 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1121 - O_Lyso_129 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1128 - O_Lyso_129 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1133 - O_Lyso_129 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1136 - O_Lyso_129 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1147 - O_Lyso_129 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1152 - O_Lyso_129 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1161 - O_Lyso_129 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1172 - O_Lyso_129 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1179 - O_Lyso_129 CB_Lyso_150 1 0.000000e+00 5.321320e-06 ; 0.363498 -5.321320e-06 2.095925e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1012 1182 - O_Lyso_129 CG1_Lyso_150 1 2.122217e-03 7.025227e-06 ; 0.386051 1.602726e-01 3.035276e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1012 1183 - O_Lyso_129 CG2_Lyso_150 1 1.538446e-03 7.008385e-06 ; 0.407151 8.442804e-02 6.945270e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1184 - O_Lyso_129 CD_Lyso_150 1 1.977099e-03 5.085611e-06 ; 0.370157 1.921560e-01 5.642269e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1012 1185 - O_Lyso_129 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1187 - O_Lyso_129 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1194 - O_Lyso_129 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1201 - O_Lyso_129 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1206 - O_Lyso_129 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1217 - O_Lyso_129 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1224 - O_Lyso_129 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1228 - O_Lyso_129 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1235 - O_Lyso_129 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1249 - O_Lyso_129 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1012 1254 - O_Lyso_129 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1012 1255 - O_Lyso_129 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1257 - O_Lyso_129 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1262 - O_Lyso_129 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1012 1274 - O_Lyso_129 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1012 1283 - O_Lyso_129 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1012 1284 - N_Lyso_130 CA_Lyso_131 1 0.000000e+00 5.545046e-06 ; 0.364747 -5.545046e-06 1.000000e+00 9.999152e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1019 - N_Lyso_130 CB_Lyso_131 1 0.000000e+00 1.518105e-05 ; 0.396681 -1.518105e-05 8.528427e-01 3.492941e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1020 - N_Lyso_130 CG1_Lyso_131 1 0.000000e+00 2.004679e-06 ; 0.335097 -2.004679e-06 1.271392e-03 8.714754e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1021 - N_Lyso_130 CG2_Lyso_131 1 0.000000e+00 4.365370e-05 ; 0.433180 -4.365370e-05 8.929355e-03 1.903885e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1022 - N_Lyso_130 C_Lyso_131 1 1.842390e-03 9.244759e-06 ; 0.413764 9.179256e-02 3.177744e-01 5.332473e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1013 1023 - N_Lyso_130 N_Lyso_132 1 3.043402e-03 9.936918e-06 ; 0.385167 2.330274e-01 6.915269e-01 7.445392e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1013 1025 - N_Lyso_130 CA_Lyso_132 1 1.121279e-02 1.195675e-04 ; 0.469155 2.628778e-01 5.694713e-01 3.431335e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1026 - N_Lyso_130 CB_Lyso_132 1 4.442061e-03 3.537695e-05 ; 0.446878 1.394404e-01 2.424920e-02 1.611092e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1013 1027 - N_Lyso_130 N_Lyso_133 1 1.551671e-03 6.212467e-06 ; 0.398484 9.688920e-02 8.849605e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1013 1033 - N_Lyso_130 CA_Lyso_133 1 1.039215e-02 1.205228e-04 ; 0.475767 2.240173e-01 1.048391e-01 9.863500e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1034 - N_Lyso_130 CB_Lyso_133 1 8.124940e-03 5.400557e-05 ; 0.433614 3.055919e-01 5.121798e-01 2.509950e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1013 1035 - N_Lyso_130 CG_Lyso_133 1 9.944881e-03 7.842726e-05 ; 0.446147 3.152624e-01 6.181445e-01 9.519075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1036 - N_Lyso_130 CD1_Lyso_133 1 4.740157e-03 2.021931e-05 ; 0.402713 2.778172e-01 2.984456e-01 7.983650e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1037 - N_Lyso_130 CD2_Lyso_133 1 0.000000e+00 3.195555e-06 ; 0.348374 -3.195555e-06 4.517300e-04 8.496225e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1038 - N_Lyso_130 CA_Lyso_150 1 0.000000e+00 1.501920e-05 ; 0.396327 -1.501920e-05 2.027500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1181 - N_Lyso_130 CG1_Lyso_150 1 2.502248e-03 8.173640e-06 ; 0.385195 1.915072e-01 5.571534e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1013 1183 - N_Lyso_130 CG2_Lyso_150 1 5.947322e-03 2.981092e-05 ; 0.413691 2.966249e-01 4.302254e-01 8.512500e-06 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1184 - N_Lyso_130 CD_Lyso_150 1 2.413911e-03 7.299312e-06 ; 0.380271 1.995724e-01 6.517577e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1185 - N_Lyso_130 CB_Lyso_153 1 0.000000e+00 2.887955e-06 ; 0.345448 -2.887955e-06 9.481475e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1013 1204 - N_Lyso_130 CA_Lyso_154 1 0.000000e+00 8.048772e-06 ; 0.376251 -8.048772e-06 8.894200e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1013 1208 - N_Lyso_130 CB_Lyso_154 1 0.000000e+00 3.793106e-06 ; 0.353386 -3.793106e-06 1.089650e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1013 1209 - N_Lyso_130 CD_Lyso_154 1 0.000000e+00 3.702197e-06 ; 0.352673 -3.702197e-06 1.283200e-03 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1013 1211 - CA_Lyso_130 CB_Lyso_131 1 0.000000e+00 9.777795e-05 ; 0.463291 -9.777795e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1020 - CA_Lyso_130 CG1_Lyso_131 1 0.000000e+00 4.844925e-05 ; 0.436959 -4.844925e-05 5.014516e-01 5.671784e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1021 - CA_Lyso_130 CG2_Lyso_131 1 0.000000e+00 8.438383e-05 ; 0.457637 -8.438383e-05 9.263831e-01 8.505106e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1022 - CA_Lyso_130 C_Lyso_131 1 0.000000e+00 1.049961e-05 ; 0.384678 -1.049961e-05 9.999954e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1023 - CA_Lyso_130 O_Lyso_131 1 0.000000e+00 4.875786e-05 ; 0.437190 -4.875786e-05 1.034994e-01 7.276072e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1014 1024 - CA_Lyso_130 N_Lyso_132 1 0.000000e+00 4.816638e-06 ; 0.360492 -4.816638e-06 9.999983e-01 5.236160e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1025 - CA_Lyso_130 CA_Lyso_132 1 0.000000e+00 2.912638e-05 ; 0.418817 -2.912638e-05 9.999985e-01 5.124586e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1026 - CA_Lyso_130 CB_Lyso_132 1 0.000000e+00 4.892648e-05 ; 0.437316 -4.892648e-05 5.834409e-01 1.510160e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1027 - CA_Lyso_130 C_Lyso_132 1 7.648665e-03 1.057676e-04 ; 0.489923 1.382797e-01 6.044651e-01 4.107672e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1031 - CA_Lyso_130 N_Lyso_133 1 5.683080e-03 2.960218e-05 ; 0.416348 2.727621e-01 9.992071e-01 4.967912e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1033 - CA_Lyso_130 CA_Lyso_133 1 8.634092e-03 8.911806e-05 ; 0.466614 2.091258e-01 1.000000e+00 1.713673e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1034 - CA_Lyso_130 CB_Lyso_133 1 4.071583e-03 1.931639e-05 ; 0.409915 2.145560e-01 9.999918e-01 1.541937e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1035 - CA_Lyso_130 CG_Lyso_133 1 7.136912e-03 6.649474e-05 ; 0.458718 1.915020e-01 9.896097e-01 2.389050e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1036 - CA_Lyso_130 CD1_Lyso_133 1 5.746433e-03 3.566889e-05 ; 0.428695 2.314446e-01 8.482854e-01 9.418610e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1037 - CA_Lyso_130 CD2_Lyso_133 1 0.000000e+00 7.370300e-05 ; 0.452505 -7.370300e-05 2.055379e-02 1.378012e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1038 - CA_Lyso_130 C_Lyso_133 1 1.544959e-02 2.255418e-04 ; 0.494369 2.645739e-01 2.585645e-01 1.507427e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1039 - CA_Lyso_130 N_Lyso_134 1 1.225859e-02 1.172736e-04 ; 0.460744 3.203470e-01 6.823859e-01 2.497725e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1041 - CA_Lyso_130 CA_Lyso_134 1 3.558007e-02 1.007041e-03 ; 0.552044 3.142726e-01 7.471624e-01 1.657205e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1042 - CA_Lyso_130 CB_Lyso_134 1 1.945497e-02 3.342649e-04 ; 0.507976 2.830808e-01 5.460322e-01 2.221235e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1043 - CA_Lyso_130 CE1_Lyso_139 1 0.000000e+00 1.887359e-05 ; 0.403944 -1.887359e-05 7.046250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1092 - CA_Lyso_130 CE2_Lyso_139 1 0.000000e+00 1.887359e-05 ; 0.403944 -1.887359e-05 7.046250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1093 - CA_Lyso_130 CZ_Lyso_139 1 0.000000e+00 2.187922e-05 ; 0.408949 -2.187922e-05 1.537250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1094 - CA_Lyso_130 OH_Lyso_139 1 0.000000e+00 8.276226e-06 ; 0.377126 -8.276226e-06 7.193250e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1014 1095 - CA_Lyso_130 CE_Lyso_147 1 0.000000e+00 7.167023e-05 ; 0.451452 -7.167023e-05 3.400000e-07 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1158 - CA_Lyso_130 NZ_Lyso_147 1 0.000000e+00 3.265455e-05 ; 0.422826 -3.265455e-05 6.500000e-08 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1014 1159 - CA_Lyso_130 CA_Lyso_150 1 2.016004e-02 2.989552e-04 ; 0.495662 3.398729e-01 9.975315e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1181 - CA_Lyso_130 CB_Lyso_150 1 9.772432e-03 7.022091e-05 ; 0.439283 3.400000e-01 1.000000e+00 5.174500e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1182 - CA_Lyso_130 CG1_Lyso_150 1 2.710395e-03 5.401958e-06 ; 0.354748 3.399804e-01 9.996191e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1183 - CA_Lyso_130 CG2_Lyso_150 1 1.491824e-03 1.636503e-06 ; 0.321144 3.399840e-01 9.996883e-01 2.495750e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1184 - CA_Lyso_130 CD_Lyso_150 1 4.418023e-03 1.439575e-05 ; 0.385036 3.389704e-01 9.801779e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1185 - CA_Lyso_130 C_Lyso_150 1 1.492551e-02 1.974115e-04 ; 0.486303 2.821148e-01 3.244578e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1186 - CA_Lyso_130 O_Lyso_150 1 7.375718e-03 4.944346e-05 ; 0.434228 2.750678e-01 2.829086e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1014 1187 - CA_Lyso_130 CA_Lyso_151 1 0.000000e+00 7.625754e-05 ; 0.453792 -7.625754e-05 4.570450e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1189 - CA_Lyso_130 CA_Lyso_153 1 1.887631e-02 5.748466e-04 ; 0.558821 1.549610e-01 2.737420e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1203 - CA_Lyso_130 CB_Lyso_153 1 1.337593e-02 2.033000e-04 ; 0.497701 2.200141e-01 9.698758e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1014 1204 - CA_Lyso_130 N_Lyso_154 1 5.387807e-03 5.763443e-05 ; 0.469402 1.259163e-01 1.556176e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1207 - CA_Lyso_130 CA_Lyso_154 1 3.157521e-02 7.677036e-04 ; 0.538238 3.246676e-01 7.421944e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1014 1208 - CA_Lyso_130 CB_Lyso_154 1 1.770020e-02 2.334041e-04 ; 0.486058 3.355738e-01 9.175302e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1209 - CA_Lyso_130 CG_Lyso_154 1 1.996562e-02 3.021356e-04 ; 0.497340 3.298404e-01 8.207327e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1210 - CA_Lyso_130 CD_Lyso_154 1 1.660288e-02 2.069107e-04 ; 0.481504 3.330610e-01 8.737759e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1014 1211 - CA_Lyso_130 NE_Lyso_154 1 6.861652e-03 6.081077e-05 ; 0.454910 1.935606e-01 5.798500e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1212 - CA_Lyso_130 CZ_Lyso_154 1 8.326999e-03 7.584802e-05 ; 0.456993 2.285455e-01 1.144892e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1014 1213 - CA_Lyso_130 NH1_Lyso_154 1 6.031444e-03 3.981437e-05 ; 0.433115 2.284246e-01 1.142202e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1214 - CA_Lyso_130 NH2_Lyso_154 1 6.031444e-03 3.981437e-05 ; 0.433115 2.284246e-01 1.142202e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1014 1215 - CB_Lyso_130 CA_Lyso_131 1 0.000000e+00 2.320979e-05 ; 0.410966 -2.320979e-05 1.000000e+00 9.999971e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1019 - CB_Lyso_130 CB_Lyso_131 1 0.000000e+00 2.112986e-05 ; 0.407763 -2.112986e-05 9.985996e-01 8.020544e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1020 - CB_Lyso_130 CG1_Lyso_131 1 0.000000e+00 1.332557e-05 ; 0.392395 -1.332557e-05 3.610305e-01 9.566894e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1021 - CB_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.303596e-05 ; 0.410709 -2.303596e-05 3.590335e-01 2.006835e-01 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1022 - CB_Lyso_130 C_Lyso_131 1 0.000000e+00 4.329965e-06 ; 0.357306 -4.329965e-06 2.630372e-03 5.725461e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1015 1023 - CB_Lyso_130 CA_Lyso_133 1 0.000000e+00 1.398283e-05 ; 0.393973 -1.398283e-05 1.212652e-03 2.501297e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1034 - CB_Lyso_130 CB_Lyso_133 1 4.078454e-03 5.337263e-05 ; 0.485442 7.791347e-02 7.550942e-02 1.659664e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1035 - CB_Lyso_130 CG_Lyso_133 1 0.000000e+00 2.235942e-04 ; 0.496350 -2.235942e-04 4.008120e-02 2.760922e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1036 - CB_Lyso_130 CD1_Lyso_133 1 0.000000e+00 1.350030e-04 ; 0.475914 -1.350030e-04 4.494729e-02 1.318319e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1037 - CB_Lyso_130 CD2_Lyso_133 1 0.000000e+00 1.874109e-05 ; 0.403707 -1.874109e-05 4.253500e-05 1.738378e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1038 - CB_Lyso_130 CB_Lyso_134 1 0.000000e+00 1.387149e-05 ; 0.393710 -1.387149e-05 7.227750e-05 4.182172e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1043 - CB_Lyso_130 OH_Lyso_139 1 0.000000e+00 3.734283e-06 ; 0.352926 -3.734283e-06 6.877500e-06 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1015 1095 - CB_Lyso_130 CE_Lyso_147 1 0.000000e+00 1.894943e-05 ; 0.404079 -1.894943e-05 1.891750e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1158 - CB_Lyso_130 NZ_Lyso_147 1 0.000000e+00 8.001010e-06 ; 0.376064 -8.001010e-06 1.370250e-05 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1015 1159 - CB_Lyso_130 CA_Lyso_150 1 1.614253e-02 1.929578e-04 ; 0.478169 3.376145e-01 9.546719e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1181 - CB_Lyso_130 CB_Lyso_150 1 9.597119e-03 6.773347e-05 ; 0.437969 3.399527e-01 9.990800e-01 1.939500e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1182 - CB_Lyso_130 CG1_Lyso_150 1 3.203566e-03 7.994800e-06 ; 0.368295 3.209222e-01 6.900609e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1183 - CB_Lyso_130 CG2_Lyso_150 1 1.190121e-03 1.041709e-06 ; 0.309285 3.399190e-01 9.984261e-01 2.501725e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1184 - CB_Lyso_130 CD_Lyso_150 1 4.486414e-03 1.851434e-05 ; 0.400499 2.717880e-01 2.654289e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1185 - CB_Lyso_130 C_Lyso_150 1 8.125663e-03 5.551771e-05 ; 0.435608 2.973214e-01 4.360920e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1015 1186 - CB_Lyso_130 O_Lyso_150 1 2.744551e-03 6.182490e-06 ; 0.362061 3.045924e-01 5.023217e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1015 1187 - CB_Lyso_130 N_Lyso_151 1 0.000000e+00 3.385250e-06 ; 0.350052 -3.385250e-06 2.859600e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1015 1188 - CB_Lyso_130 CA_Lyso_151 1 1.373595e-02 2.651686e-04 ; 0.517937 1.778834e-01 4.274861e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1189 - CB_Lyso_130 CB_Lyso_151 1 0.000000e+00 3.537360e-05 ; 0.425654 -3.537360e-05 5.263250e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1190 - CB_Lyso_130 CG2_Lyso_151 1 0.000000e+00 1.400591e-05 ; 0.394027 -1.400591e-05 2.096000e-05 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1192 - CB_Lyso_130 CA_Lyso_153 1 1.063784e-02 1.771728e-04 ; 0.505348 1.596798e-01 3.000486e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1203 - CB_Lyso_130 CB_Lyso_153 1 5.652070e-03 4.721911e-05 ; 0.450455 1.691365e-01 3.606231e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1015 1204 - CB_Lyso_130 C_Lyso_153 1 4.266115e-03 3.043856e-05 ; 0.438765 1.494793e-01 2.460641e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1015 1205 - CB_Lyso_130 O_Lyso_153 1 0.000000e+00 1.976434e-06 ; 0.334701 -1.976434e-06 1.685550e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1015 1206 - CB_Lyso_130 N_Lyso_154 1 4.188447e-03 1.788566e-05 ; 0.402787 2.452116e-01 1.583106e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1015 1207 - CB_Lyso_130 CA_Lyso_154 1 9.161925e-03 6.243442e-05 ; 0.435418 3.361162e-01 9.272594e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1015 1208 - CB_Lyso_130 CB_Lyso_154 1 3.148577e-03 7.304101e-06 ; 0.363839 3.393140e-01 9.867494e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1209 - CB_Lyso_130 CG_Lyso_154 1 3.190934e-03 7.497042e-06 ; 0.364610 3.395358e-01 9.910150e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1210 - CB_Lyso_130 CD_Lyso_154 1 2.187977e-03 3.526360e-06 ; 0.342411 3.393899e-01 9.882071e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1015 1211 - CB_Lyso_130 NE_Lyso_154 1 2.099994e-03 3.480891e-06 ; 0.344016 3.167273e-01 6.360063e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1015 1212 - CB_Lyso_130 CZ_Lyso_154 1 1.919896e-03 3.107263e-06 ; 0.342649 2.965634e-01 4.297118e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1015 1213 - CB_Lyso_130 NH1_Lyso_154 1 1.253805e-03 1.428453e-06 ; 0.323176 2.751274e-01 2.832364e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1015 1214 - CB_Lyso_130 NH2_Lyso_154 1 1.253805e-03 1.428453e-06 ; 0.323176 2.751274e-01 2.832364e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1015 1215 - CB_Lyso_130 C_Lyso_154 1 0.000000e+00 6.820962e-06 ; 0.371097 -6.820962e-06 7.177750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1015 1216 - C_Lyso_130 CG1_Lyso_131 1 0.000000e+00 1.607644e-05 ; 0.398580 -1.607644e-05 9.826803e-01 9.835912e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1021 - C_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.728835e-05 ; 0.416548 -2.728835e-05 9.997561e-01 9.963553e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1022 - C_Lyso_130 O_Lyso_131 1 0.000000e+00 4.450252e-06 ; 0.358123 -4.450252e-06 9.996699e-01 9.336466e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1016 1024 - C_Lyso_130 N_Lyso_132 1 0.000000e+00 1.305650e-06 ; 0.323335 -1.305650e-06 9.999923e-01 9.825097e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1025 - C_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.343287e-06 ; 0.363622 -5.343287e-06 9.999955e-01 8.801451e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1016 1026 - C_Lyso_130 CB_Lyso_132 1 0.000000e+00 1.357730e-05 ; 0.393008 -1.357730e-05 3.177148e-01 2.361532e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1016 1027 - C_Lyso_130 C_Lyso_132 1 2.984378e-03 1.516876e-05 ; 0.414651 1.467904e-01 8.971317e-01 5.166638e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1016 1031 - C_Lyso_130 N_Lyso_133 1 1.984863e-03 3.836578e-06 ; 0.352941 2.567184e-01 9.977865e-01 6.777112e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1033 - C_Lyso_130 CA_Lyso_133 1 5.298872e-03 2.833861e-05 ; 0.418183 2.477013e-01 9.996439e-01 8.091010e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1016 1034 - C_Lyso_130 CB_Lyso_133 1 4.256867e-03 1.774814e-05 ; 0.401184 2.552510e-01 9.868644e-01 6.896952e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1016 1035 - C_Lyso_130 CG_Lyso_133 1 8.874987e-03 9.699260e-05 ; 0.471081 2.030191e-01 6.318871e-01 1.219379e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1016 1036 - C_Lyso_130 CD1_Lyso_133 1 4.917365e-03 3.906825e-05 ; 0.446699 1.547323e-01 6.022494e-02 2.972070e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1037 - C_Lyso_130 CD2_Lyso_133 1 0.000000e+00 5.758861e-06 ; 0.365899 -5.758861e-06 4.827500e-06 6.640670e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1038 - C_Lyso_130 C_Lyso_133 1 7.383217e-03 4.636668e-05 ; 0.429530 2.939174e-01 4.081608e-01 2.693275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1016 1039 - C_Lyso_130 N_Lyso_134 1 3.643263e-03 9.831194e-06 ; 0.373124 3.375318e-01 9.531380e-01 2.380000e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1041 - C_Lyso_130 CA_Lyso_134 1 1.180119e-02 1.031877e-04 ; 0.453890 3.374143e-01 9.509637e-01 5.357175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1016 1042 - C_Lyso_130 CB_Lyso_134 1 5.798852e-03 2.545358e-05 ; 0.404639 3.302746e-01 9.403072e-01 1.527895e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1043 - C_Lyso_130 OH_Lyso_139 1 0.000000e+00 2.151101e-06 ; 0.337071 -2.151101e-06 3.902500e-06 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1016 1095 - C_Lyso_130 CB_Lyso_150 1 1.532116e-02 1.794812e-04 ; 0.476564 3.269673e-01 7.761369e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1016 1182 - C_Lyso_130 CG1_Lyso_150 1 5.778868e-03 2.729013e-05 ; 0.409600 3.059286e-01 5.155443e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1016 1183 - C_Lyso_130 CG2_Lyso_150 1 3.310280e-03 8.103985e-06 ; 0.367118 3.380421e-01 9.626429e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1184 - C_Lyso_130 CD_Lyso_150 1 6.889811e-03 3.842548e-05 ; 0.421116 3.088413e-01 5.455869e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1016 1185 - C_Lyso_130 CD_Lyso_154 1 0.000000e+00 7.669985e-06 ; 0.374742 -7.669985e-06 3.334625e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1016 1211 - C_Lyso_130 NE_Lyso_154 1 0.000000e+00 2.260194e-06 ; 0.338464 -2.260194e-06 4.976250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1212 - C_Lyso_130 CZ_Lyso_154 1 1.904217e-03 9.451774e-06 ; 0.413015 9.590906e-02 8.682537e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1016 1213 - C_Lyso_130 NH1_Lyso_154 1 9.801753e-04 2.115592e-06 ; 0.359491 1.135313e-01 1.223114e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1214 - C_Lyso_130 NH2_Lyso_154 1 9.801753e-04 2.115592e-06 ; 0.359491 1.135313e-01 1.223114e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1016 1215 - O_Lyso_130 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1017 - O_Lyso_130 CB_Lyso_131 1 0.000000e+00 2.048741e-05 ; 0.406715 -2.048741e-05 9.999968e-01 9.999964e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1020 - O_Lyso_130 CG1_Lyso_131 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.770084e-01 3.179485e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1021 - O_Lyso_130 CG2_Lyso_131 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.690107e-01 4.063210e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1022 - O_Lyso_130 C_Lyso_131 1 0.000000e+00 6.929136e-07 ; 0.306707 -6.929136e-07 1.000000e+00 9.952345e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1023 - O_Lyso_130 O_Lyso_131 1 0.000000e+00 2.300091e-06 ; 0.338958 -2.300091e-06 1.000000e+00 9.401691e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1017 1024 - O_Lyso_130 N_Lyso_132 1 0.000000e+00 2.465402e-06 ; 0.340924 -2.465402e-06 9.972575e-01 7.813926e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1017 1025 - O_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.569068e-06 ; 0.364879 -5.569068e-06 9.828363e-01 5.981388e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1026 - O_Lyso_130 CB_Lyso_132 1 0.000000e+00 2.453387e-06 ; 0.340785 -2.453387e-06 6.989675e-04 2.216738e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1017 1027 - O_Lyso_130 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1029 - O_Lyso_130 C_Lyso_132 1 1.531818e-03 3.684284e-06 ; 0.366036 1.592214e-01 6.987493e-01 3.160046e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1031 - O_Lyso_130 O_Lyso_132 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.842889e-01 1.180755e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1017 1032 - O_Lyso_130 N_Lyso_133 1 6.181289e-04 3.943019e-07 ; 0.293399 2.422530e-01 9.761033e-01 8.783420e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1017 1033 - O_Lyso_130 CA_Lyso_133 1 1.446744e-03 2.370419e-06 ; 0.343351 2.207487e-01 9.977924e-01 1.363994e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1034 - O_Lyso_130 CB_Lyso_133 1 1.329965e-03 1.916290e-06 ; 0.336076 2.307592e-01 9.781982e-01 1.100678e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1017 1035 - O_Lyso_130 CG_Lyso_133 1 4.307310e-03 2.763723e-05 ; 0.431070 1.678255e-01 4.700712e-01 1.798349e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1036 - O_Lyso_130 CD1_Lyso_133 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.107582e-03 5.767602e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1037 - O_Lyso_130 C_Lyso_133 1 1.988521e-03 3.201546e-06 ; 0.342351 3.087739e-01 9.442522e-01 2.330695e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1039 - O_Lyso_130 O_Lyso_133 1 4.557854e-03 3.044149e-05 ; 0.433961 1.706062e-01 2.726670e-01 9.882325e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1017 1040 - O_Lyso_130 N_Lyso_134 1 4.585440e-04 1.546441e-07 ; 0.263831 3.399136e-01 9.983223e-01 2.500150e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1017 1041 - O_Lyso_130 CA_Lyso_134 1 2.283313e-03 3.944757e-06 ; 0.346398 3.304080e-01 9.985218e-01 1.618285e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1042 - O_Lyso_130 CB_Lyso_134 1 9.403466e-04 6.820436e-07 ; 0.299746 3.241185e-01 9.975071e-01 1.826957e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1043 - O_Lyso_130 C_Lyso_134 1 0.000000e+00 1.108767e-06 ; 0.318960 -1.108767e-06 1.413000e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1044 - O_Lyso_130 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1045 - O_Lyso_130 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1054 - O_Lyso_130 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1060 - O_Lyso_130 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1071 - O_Lyso_130 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1085 - O_Lyso_130 CD1_Lyso_139 1 0.000000e+00 1.957228e-06 ; 0.334429 -1.957228e-06 1.600000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1090 - O_Lyso_130 CD2_Lyso_139 1 0.000000e+00 1.957228e-06 ; 0.334429 -1.957228e-06 1.600000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1091 - O_Lyso_130 CE1_Lyso_139 1 0.000000e+00 8.713900e-07 ; 0.312621 -8.713900e-07 9.426775e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1092 - O_Lyso_130 CE2_Lyso_139 1 0.000000e+00 8.713900e-07 ; 0.312621 -8.713900e-07 9.426775e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1093 - O_Lyso_130 CZ_Lyso_139 1 0.000000e+00 1.080988e-06 ; 0.318287 -1.080988e-06 1.764400e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1094 - O_Lyso_130 OH_Lyso_139 1 0.000000e+00 4.492575e-07 ; 0.295829 -4.492575e-07 2.820800e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1017 1095 - O_Lyso_130 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1097 - O_Lyso_130 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1102 - O_Lyso_130 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1105 - O_Lyso_130 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1111 - O_Lyso_130 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1114 - O_Lyso_130 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1121 - O_Lyso_130 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1128 - O_Lyso_130 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1133 - O_Lyso_130 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1136 - O_Lyso_130 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1147 - O_Lyso_130 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1152 - O_Lyso_130 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1161 - O_Lyso_130 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1172 - O_Lyso_130 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1179 - O_Lyso_130 CB_Lyso_150 1 7.447806e-03 4.251068e-05 ; 0.422745 3.262111e-01 7.648076e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1017 1182 - O_Lyso_130 CG1_Lyso_150 1 2.613446e-03 5.275566e-06 ; 0.355502 3.236667e-01 7.278886e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1017 1183 - O_Lyso_130 CG2_Lyso_150 1 1.452752e-03 1.565913e-06 ; 0.320206 3.369421e-01 9.422715e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1184 - O_Lyso_130 CD_Lyso_150 1 1.872990e-03 2.681673e-06 ; 0.335721 3.270430e-01 7.772809e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1017 1185 - O_Lyso_130 O_Lyso_150 1 0.000000e+00 4.732685e-06 ; 0.359964 -4.732685e-06 2.953500e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1017 1187 - O_Lyso_130 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1194 - O_Lyso_130 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1201 - O_Lyso_130 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1206 - O_Lyso_130 CZ_Lyso_154 1 0.000000e+00 1.095370e-06 ; 0.318637 -1.095370e-06 1.572750e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1017 1213 - O_Lyso_130 NH1_Lyso_154 1 0.000000e+00 5.061600e-07 ; 0.298784 -5.061600e-07 9.371650e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1017 1214 - O_Lyso_130 NH2_Lyso_154 1 0.000000e+00 5.061600e-07 ; 0.298784 -5.061600e-07 9.371650e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1017 1215 - O_Lyso_130 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1217 - O_Lyso_130 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1224 - O_Lyso_130 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1228 - O_Lyso_130 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1235 - O_Lyso_130 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1249 - O_Lyso_130 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1017 1254 - O_Lyso_130 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1017 1255 - O_Lyso_130 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1257 - O_Lyso_130 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1262 - O_Lyso_130 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1017 1274 - O_Lyso_130 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1017 1283 - O_Lyso_130 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1017 1284 - N_Lyso_131 CA_Lyso_132 1 0.000000e+00 4.129466e-06 ; 0.355897 -4.129466e-06 1.000000e+00 9.999696e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1018 1026 - N_Lyso_131 CB_Lyso_132 1 0.000000e+00 5.166260e-06 ; 0.362603 -5.166260e-06 5.118189e-01 2.194788e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1018 1027 - N_Lyso_131 ND2_Lyso_132 1 0.000000e+00 1.309276e-06 ; 0.323409 -1.309276e-06 5.060225e-04 3.372812e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1018 1030 - N_Lyso_131 C_Lyso_132 1 1.811191e-03 9.201744e-06 ; 0.414621 8.912476e-02 2.419093e-01 4.275550e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1018 1031 - N_Lyso_131 N_Lyso_133 1 3.540545e-03 1.201137e-05 ; 0.387633 2.609082e-01 4.838362e-01 3.029167e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1018 1033 - N_Lyso_131 CA_Lyso_133 1 1.241479e-02 1.353445e-04 ; 0.470887 2.846939e-01 3.411446e-01 1.304347e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1018 1034 - N_Lyso_131 CB_Lyso_133 1 3.315620e-03 2.629867e-05 ; 0.446575 1.045047e-01 1.026211e-02 4.224600e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1018 1035 - N_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.322562e-05 ; 0.392149 -1.322562e-05 1.889000e-05 2.618825e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1018 1036 - N_Lyso_131 N_Lyso_134 1 1.831805e-03 7.133026e-06 ; 0.396642 1.176047e-01 1.323935e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1018 1041 - N_Lyso_131 CA_Lyso_134 1 1.000586e-02 1.128544e-04 ; 0.473563 2.217840e-01 1.003838e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1018 1042 - N_Lyso_131 CB_Lyso_134 1 6.744150e-03 3.981687e-05 ; 0.425132 2.855797e-01 3.470721e-01 3.167550e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1018 1043 - N_Lyso_131 CG1_Lyso_150 1 0.000000e+00 4.000886e-06 ; 0.354960 -4.000886e-06 7.498850e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1018 1183 - N_Lyso_131 CG2_Lyso_150 1 3.749592e-03 2.599824e-05 ; 0.436677 1.351961e-01 1.863915e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1018 1184 - N_Lyso_131 CD_Lyso_150 1 0.000000e+00 3.902487e-06 ; 0.354224 -3.902487e-06 8.219750e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1018 1185 - N_Lyso_131 CD_Lyso_154 1 0.000000e+00 5.314265e-06 ; 0.363457 -5.314265e-06 7.065500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1018 1211 - N_Lyso_131 NH1_Lyso_154 1 5.364403e-04 7.323245e-07 ; 0.333066 9.823793e-02 9.084770e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1018 1214 - N_Lyso_131 NH2_Lyso_154 1 5.364403e-04 7.323245e-07 ; 0.333066 9.823793e-02 9.084770e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1018 1215 - CA_Lyso_131 CB_Lyso_132 1 0.000000e+00 4.990867e-05 ; 0.438041 -4.990867e-05 9.999956e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1027 - CA_Lyso_131 CG_Lyso_132 1 0.000000e+00 3.230755e-05 ; 0.422450 -3.230755e-05 3.948654e-01 6.309839e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1019 1028 - CA_Lyso_131 OD1_Lyso_132 1 0.000000e+00 3.158223e-05 ; 0.421651 -3.158223e-05 3.022305e-02 3.255517e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1019 1029 - CA_Lyso_131 ND2_Lyso_132 1 0.000000e+00 2.043249e-05 ; 0.406624 -2.043249e-05 3.496733e-01 3.398235e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1019 1030 - CA_Lyso_131 C_Lyso_132 1 0.000000e+00 9.782555e-06 ; 0.382417 -9.782555e-06 1.000000e+00 9.999915e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1019 1031 - CA_Lyso_131 O_Lyso_132 1 0.000000e+00 4.801192e-05 ; 0.436629 -4.801192e-05 9.236674e-02 7.116904e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1019 1032 - CA_Lyso_131 N_Lyso_133 1 0.000000e+00 3.740998e-06 ; 0.352979 -3.740998e-06 1.000000e+00 4.217950e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1033 - CA_Lyso_131 CA_Lyso_133 1 0.000000e+00 2.512143e-05 ; 0.413686 -2.512143e-05 9.999896e-01 3.965431e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1019 1034 - CA_Lyso_131 CB_Lyso_133 1 7.647899e-03 1.637990e-04 ; 0.526981 8.927157e-02 5.010451e-01 8.830320e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1035 - CA_Lyso_131 CG_Lyso_133 1 0.000000e+00 9.947512e-04 ; 0.562095 -9.947512e-04 6.743332e-03 1.568446e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1019 1036 - CA_Lyso_131 C_Lyso_133 1 9.539799e-03 1.264873e-04 ; 0.486502 1.798753e-01 5.622895e-01 1.701801e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1019 1039 - CA_Lyso_131 N_Lyso_134 1 5.280329e-03 2.432930e-05 ; 0.407923 2.865051e-01 9.978731e-01 3.797815e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1041 - CA_Lyso_131 CA_Lyso_134 1 7.410037e-03 6.689164e-05 ; 0.456309 2.052149e-01 1.000000e+00 1.849080e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1019 1042 - CA_Lyso_131 CB_Lyso_134 1 2.803078e-03 9.533915e-06 ; 0.387798 2.060340e-01 9.999993e-01 1.819859e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1019 1043 - CA_Lyso_131 C_Lyso_134 1 1.470548e-02 2.011578e-04 ; 0.489038 2.687582e-01 2.502429e-01 4.891325e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1019 1044 - CA_Lyso_131 O_Lyso_134 1 0.000000e+00 7.890791e-06 ; 0.375630 -7.890791e-06 3.585000e-06 1.374292e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1019 1045 - CA_Lyso_131 N_Lyso_135 1 1.048294e-02 1.070634e-04 ; 0.465793 2.566052e-01 1.975735e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1046 - CA_Lyso_131 CA_Lyso_135 1 3.182918e-02 9.976637e-04 ; 0.561513 2.538672e-01 1.873298e-01 2.156525e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1019 1047 - CA_Lyso_131 CB_Lyso_135 1 2.021716e-02 4.296478e-04 ; 0.526298 2.378306e-01 1.371442e-01 6.469050e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1048 - CA_Lyso_131 CG_Lyso_135 1 2.097718e-02 3.635552e-04 ; 0.508710 3.025966e-01 4.832003e-01 5.002825e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1049 - CA_Lyso_131 CD_Lyso_135 1 1.786757e-02 2.970144e-04 ; 0.505187 2.687161e-01 2.500377e-01 1.120742e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1050 - CA_Lyso_131 CE_Lyso_135 1 1.356095e-02 1.610041e-04 ; 0.477630 2.855506e-01 3.468755e-01 1.319712e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1051 - CA_Lyso_131 NZ_Lyso_135 1 4.262168e-03 2.154972e-05 ; 0.414288 2.107461e-01 8.099308e-02 1.192877e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1019 1052 - CA_Lyso_131 CB_Lyso_150 1 0.000000e+00 1.036234e-04 ; 0.465538 -1.036234e-04 2.893000e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1019 1182 - CA_Lyso_131 CG2_Lyso_150 1 1.466776e-02 2.880100e-04 ; 0.519406 1.867497e-01 5.079226e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1019 1184 - CA_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.007230e-05 ; 0.430101 -4.007230e-05 2.417225e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1019 1211 - CA_Lyso_131 NE_Lyso_154 1 0.000000e+00 1.562730e-05 ; 0.397640 -1.562730e-05 1.192500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1212 - CA_Lyso_131 CZ_Lyso_154 1 4.241814e-03 5.256959e-05 ; 0.481058 8.556746e-02 7.100870e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1019 1213 - CA_Lyso_131 NH1_Lyso_154 1 2.612555e-03 1.275383e-05 ; 0.411872 1.337920e-01 1.813713e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1214 - CA_Lyso_131 NH2_Lyso_154 1 2.612555e-03 1.275383e-05 ; 0.411872 1.337920e-01 1.813713e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1019 1215 - CB_Lyso_131 CA_Lyso_132 1 0.000000e+00 5.095806e-05 ; 0.438801 -5.095806e-05 9.999975e-01 9.999868e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1020 1026 - CB_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.506303e-05 ; 0.413605 -2.506303e-05 9.996140e-01 9.137295e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1027 - CB_Lyso_131 CG_Lyso_132 1 0.000000e+00 2.232408e-05 ; 0.409636 -2.232408e-05 3.168751e-01 1.053442e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1020 1028 - CB_Lyso_131 OD1_Lyso_132 1 0.000000e+00 2.664364e-05 ; 0.415719 -2.664364e-05 3.773292e-02 6.180709e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1020 1029 - CB_Lyso_131 ND2_Lyso_132 1 1.583252e-03 7.720213e-06 ; 0.411794 8.117283e-02 3.470274e-01 7.159084e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1020 1030 - CB_Lyso_131 C_Lyso_132 1 0.000000e+00 5.132225e-05 ; 0.439062 -5.132225e-05 5.818681e-01 7.610946e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1020 1031 - CB_Lyso_131 N_Lyso_133 1 0.000000e+00 6.990498e-06 ; 0.371857 -6.990498e-06 9.015150e-04 1.399468e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1033 - CB_Lyso_131 CA_Lyso_133 1 0.000000e+00 6.450150e-05 ; 0.447505 -6.450150e-05 7.089975e-04 2.262845e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1020 1034 - CB_Lyso_131 N_Lyso_134 1 0.000000e+00 1.740909e-06 ; 0.331180 -1.740909e-06 3.068407e-03 7.903577e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1041 - CB_Lyso_131 CA_Lyso_134 1 1.471508e-02 4.186062e-04 ; 0.552510 1.293182e-01 4.668410e-01 3.776362e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1020 1042 - CB_Lyso_131 CB_Lyso_134 1 7.927537e-03 9.869699e-05 ; 0.481424 1.591889e-01 7.274728e-01 3.292026e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1020 1043 - CB_Lyso_131 C_Lyso_134 1 0.000000e+00 2.284201e-05 ; 0.410419 -2.284201e-05 1.332750e-05 1.898902e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1020 1044 - CB_Lyso_131 N_Lyso_135 1 0.000000e+00 1.177848e-05 ; 0.388381 -1.177848e-05 3.430500e-05 2.098050e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1046 - CB_Lyso_131 CA_Lyso_135 1 0.000000e+00 7.256526e-05 ; 0.451919 -7.256526e-05 6.632525e-04 1.286750e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1020 1047 - CB_Lyso_131 CB_Lyso_135 1 7.853966e-03 1.836960e-04 ; 0.534772 8.394952e-02 8.042560e-03 1.571950e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1048 - CB_Lyso_131 CG_Lyso_135 1 1.632189e-02 3.027688e-04 ; 0.514506 2.199733e-01 2.005664e-01 2.783422e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1049 - CB_Lyso_131 CD_Lyso_135 1 1.240588e-02 1.855549e-04 ; 0.496372 2.073589e-01 2.101777e-01 3.727657e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1050 - CB_Lyso_131 CE_Lyso_135 1 7.997711e-03 6.770266e-05 ; 0.451447 2.361923e-01 3.878213e-01 3.926290e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1051 - CB_Lyso_131 NZ_Lyso_135 1 3.022068e-03 1.120412e-05 ; 0.393410 2.037843e-01 1.883383e-01 3.580767e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1020 1052 - CB_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.244578e-05 ; 0.432168 -4.244578e-05 1.476050e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1020 1211 - CB_Lyso_131 NE_Lyso_154 1 0.000000e+00 1.062159e-05 ; 0.385049 -1.062159e-05 9.416250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1212 - CB_Lyso_131 CZ_Lyso_154 1 3.642685e-03 4.559378e-05 ; 0.481852 7.275748e-02 5.535170e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1020 1213 - CB_Lyso_131 NH1_Lyso_154 1 3.528220e-03 1.961030e-05 ; 0.420877 1.586964e-01 2.943656e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1214 - CB_Lyso_131 NH2_Lyso_154 1 3.528220e-03 1.961030e-05 ; 0.420877 1.586964e-01 2.943656e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1020 1215 -CG1_Lyso_131 O_Lyso_131 1 0.000000e+00 3.034857e-06 ; 0.346879 -3.034857e-06 9.928891e-01 9.284616e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1021 1024 -CG1_Lyso_131 N_Lyso_132 1 0.000000e+00 4.164955e-06 ; 0.356151 -4.164955e-06 9.868738e-01 9.825307e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1021 1025 -CG1_Lyso_131 CA_Lyso_132 1 0.000000e+00 2.105873e-05 ; 0.407649 -2.105873e-05 5.981786e-01 7.636735e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1021 1026 -CG1_Lyso_131 CB_Lyso_132 1 0.000000e+00 1.946432e-05 ; 0.404983 -1.946432e-05 3.518854e-01 1.749367e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1021 1027 -CG1_Lyso_131 CG_Lyso_132 1 0.000000e+00 1.151371e-05 ; 0.387645 -1.151371e-05 1.305532e-01 4.126327e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1021 1028 -CG1_Lyso_131 OD1_Lyso_132 1 0.000000e+00 9.938708e-06 ; 0.382922 -9.938708e-06 4.051474e-02 3.123454e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1021 1029 -CG1_Lyso_131 ND2_Lyso_132 1 5.000647e-04 8.537995e-07 ; 0.345718 7.322114e-02 1.352894e-01 3.257689e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1021 1030 -CG1_Lyso_131 C_Lyso_132 1 0.000000e+00 6.659628e-06 ; 0.370357 -6.659628e-06 1.449500e-04 3.469529e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1021 1031 -CG1_Lyso_131 CA_Lyso_134 1 0.000000e+00 2.166784e-05 ; 0.408618 -2.166784e-05 4.042600e-03 2.863300e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1021 1042 -CG1_Lyso_131 CB_Lyso_134 1 0.000000e+00 1.172956e-04 ; 0.470371 -1.172956e-04 7.526547e-02 2.462972e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1021 1043 -CG1_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.699764e-05 ; 0.416176 -2.699764e-05 7.872050e-04 1.951552e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1021 1047 -CG1_Lyso_131 CB_Lyso_135 1 7.259390e-03 8.924065e-05 ; 0.480408 1.476310e-01 2.373774e-02 1.320335e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1021 1048 -CG1_Lyso_131 CG_Lyso_135 1 5.438534e-03 3.662653e-05 ; 0.434563 2.018868e-01 2.113029e-01 4.168377e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1021 1049 -CG1_Lyso_131 CD_Lyso_135 1 3.091795e-03 1.161895e-05 ; 0.394299 2.056813e-01 2.406886e-01 4.410347e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1021 1050 -CG1_Lyso_131 CE_Lyso_135 1 1.398383e-03 2.313279e-06 ; 0.343901 2.113316e-01 3.097591e-01 5.085392e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1021 1051 -CG1_Lyso_131 NZ_Lyso_135 1 1.492157e-03 2.536588e-06 ; 0.345466 2.194417e-01 2.420211e-01 3.393620e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1021 1052 -CG1_Lyso_131 NE_Lyso_154 1 0.000000e+00 3.132459e-06 ; 0.347795 -3.132459e-06 5.259300e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1021 1212 -CG1_Lyso_131 CZ_Lyso_154 1 3.148274e-03 1.438758e-05 ; 0.407367 1.722255e-01 3.829487e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1021 1213 -CG1_Lyso_131 NH1_Lyso_154 1 1.206379e-03 1.851811e-06 ; 0.339640 1.964766e-01 6.136798e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1021 1214 -CG1_Lyso_131 NH2_Lyso_154 1 1.206379e-03 1.851811e-06 ; 0.339640 1.964766e-01 6.136798e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1021 1215 -CG2_Lyso_131 O_Lyso_131 1 0.000000e+00 6.914809e-06 ; 0.371520 -6.914809e-06 9.659444e-01 9.609292e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1022 1024 -CG2_Lyso_131 N_Lyso_132 1 0.000000e+00 2.915327e-06 ; 0.345720 -2.915327e-06 9.980055e-01 9.567959e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1022 1025 -CG2_Lyso_131 CA_Lyso_132 1 0.000000e+00 2.217273e-05 ; 0.409404 -2.217273e-05 6.220803e-01 5.936294e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1022 1026 -CG2_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.424171e-05 ; 0.412459 -2.424171e-05 4.027982e-01 1.317113e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1022 1027 -CG2_Lyso_131 CG_Lyso_132 1 1.487707e-03 6.871026e-06 ; 0.408085 8.052916e-02 2.053523e-01 4.289721e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1022 1028 -CG2_Lyso_131 OD1_Lyso_132 1 0.000000e+00 7.003205e-06 ; 0.371913 -7.003205e-06 2.310115e-02 3.065411e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1022 1029 -CG2_Lyso_131 ND2_Lyso_132 1 6.758684e-04 1.123961e-06 ; 0.344203 1.016045e-01 2.204529e-01 3.056776e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1022 1030 -CG2_Lyso_131 CA_Lyso_134 1 0.000000e+00 1.935030e-04 ; 0.490408 -1.935030e-04 1.195309e-02 1.946640e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1022 1042 -CG2_Lyso_131 CB_Lyso_134 1 0.000000e+00 7.140220e-05 ; 0.451311 -7.140220e-05 4.637024e-02 1.767792e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1022 1043 -CG2_Lyso_131 N_Lyso_135 1 0.000000e+00 4.090223e-06 ; 0.355614 -4.090223e-06 5.228000e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1022 1046 -CG2_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.610804e-05 ; 0.415016 -2.610804e-05 6.950325e-04 4.567050e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1022 1047 -CG2_Lyso_131 CG_Lyso_135 1 2.903677e-03 1.609888e-05 ; 0.420702 1.309306e-01 3.016005e-02 2.364398e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1022 1049 -CG2_Lyso_131 CD_Lyso_135 1 2.015086e-03 7.645967e-06 ; 0.394933 1.327685e-01 3.681958e-02 2.785135e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1022 1050 -CG2_Lyso_131 CE_Lyso_135 1 1.420423e-03 3.110254e-06 ; 0.360354 1.621734e-01 9.300383e-02 3.971392e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1022 1051 -CG2_Lyso_131 NZ_Lyso_135 1 1.733672e-03 4.500827e-06 ; 0.370727 1.669481e-01 7.184805e-02 2.795982e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1022 1052 -CG2_Lyso_131 CG_Lyso_154 1 0.000000e+00 1.721757e-05 ; 0.400865 -1.721757e-05 5.111250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1022 1210 -CG2_Lyso_131 NE_Lyso_154 1 0.000000e+00 2.997381e-06 ; 0.346520 -2.997381e-06 7.283300e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1022 1212 -CG2_Lyso_131 CZ_Lyso_154 1 2.781221e-03 1.133721e-05 ; 0.399679 1.705708e-01 3.708228e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1022 1213 -CG2_Lyso_131 NH1_Lyso_154 1 1.280578e-03 2.111428e-06 ; 0.343712 1.941671e-01 5.867292e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1022 1214 -CG2_Lyso_131 NH2_Lyso_154 1 1.280578e-03 2.111428e-06 ; 0.343712 1.941671e-01 5.867292e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1022 1215 - C_Lyso_131 CG_Lyso_132 1 0.000000e+00 9.222709e-06 ; 0.380544 -9.222709e-06 7.867667e-01 9.414821e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1023 1028 - C_Lyso_131 OD1_Lyso_132 1 0.000000e+00 4.572160e-06 ; 0.358930 -4.572160e-06 9.998535e-02 4.134007e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1023 1029 - C_Lyso_131 ND2_Lyso_132 1 0.000000e+00 1.042142e-05 ; 0.384439 -1.042142e-05 3.685148e-01 5.012573e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1023 1030 - C_Lyso_131 O_Lyso_132 1 0.000000e+00 4.730158e-06 ; 0.359948 -4.730158e-06 9.997278e-01 9.191255e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1023 1032 - C_Lyso_131 N_Lyso_133 1 0.000000e+00 8.967239e-07 ; 0.313368 -8.967239e-07 9.999997e-01 9.385039e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1023 1033 - C_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.519580e-06 ; 0.358584 -4.519580e-06 1.000000e+00 7.418124e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1023 1034 - C_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.305404e-05 ; 0.391723 -1.305404e-05 3.043762e-01 1.444678e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1023 1035 - C_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.605809e-05 ; 0.398542 -1.605809e-05 2.065575e-04 2.058759e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1023 1036 - C_Lyso_131 C_Lyso_133 1 3.572066e-03 1.768446e-05 ; 0.412837 1.803794e-01 8.936036e-01 2.678160e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1023 1039 - C_Lyso_131 N_Lyso_134 1 1.753651e-03 2.840904e-06 ; 0.342704 2.706261e-01 9.995430e-01 5.180337e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1023 1041 - C_Lyso_131 CA_Lyso_134 1 4.117523e-03 1.822423e-05 ; 0.405199 2.325750e-01 9.999184e-01 1.086085e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1023 1042 - C_Lyso_131 CB_Lyso_134 1 2.854666e-03 8.484751e-06 ; 0.379182 2.401107e-01 9.990993e-01 9.372782e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1023 1043 - C_Lyso_131 C_Lyso_134 1 6.885336e-03 4.024120e-05 ; 0.424415 2.945231e-01 4.129965e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1023 1044 - C_Lyso_131 N_Lyso_135 1 4.131920e-03 1.345323e-05 ; 0.384987 3.172615e-01 6.426471e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1023 1046 - C_Lyso_131 CA_Lyso_135 1 1.369892e-02 1.524561e-04 ; 0.472509 3.077287e-01 5.339100e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1023 1047 - C_Lyso_131 CB_Lyso_135 1 8.172653e-03 5.476686e-05 ; 0.434203 3.048935e-01 5.052718e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1023 1048 - C_Lyso_131 CG_Lyso_135 1 6.501191e-03 3.304033e-05 ; 0.414644 3.198022e-01 6.751954e-01 1.737625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1023 1049 - C_Lyso_131 CD_Lyso_135 1 6.253316e-03 3.313939e-05 ; 0.417547 2.949961e-01 4.168128e-01 2.499625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1023 1050 - C_Lyso_131 CE_Lyso_135 1 3.763476e-03 1.226960e-05 ; 0.385070 2.885943e-01 3.680254e-01 9.785000e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1023 1051 - C_Lyso_131 NZ_Lyso_135 1 1.221082e-03 1.726338e-06 ; 0.335014 2.159253e-01 8.957488e-02 5.000225e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1023 1052 - O_Lyso_131 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1024 - O_Lyso_131 CB_Lyso_132 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999869e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1027 - O_Lyso_131 CG_Lyso_132 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.711982e-02 3.892693e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1024 1028 - O_Lyso_131 OD1_Lyso_132 1 0.000000e+00 3.974585e-05 ; 0.429808 -3.974585e-05 2.090725e-01 4.992782e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1024 1029 - O_Lyso_131 ND2_Lyso_132 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 1.007392e-02 2.084445e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1024 1030 - O_Lyso_131 C_Lyso_132 1 0.000000e+00 5.533434e-07 ; 0.301011 -5.533434e-07 9.999937e-01 9.798873e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1024 1031 - O_Lyso_131 O_Lyso_132 1 0.000000e+00 3.294721e-06 ; 0.349262 -3.294721e-06 1.000000e+00 8.757745e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1024 1032 - O_Lyso_131 N_Lyso_133 1 0.000000e+00 1.616938e-06 ; 0.329148 -1.616938e-06 9.951487e-01 5.961884e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1024 1033 - O_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.694316e-06 ; 0.359720 -4.694316e-06 9.777510e-01 4.534617e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1024 1034 - O_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.005212e-06 ; 0.335104 -2.005212e-06 1.458220e-03 1.539625e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1035 - O_Lyso_131 C_Lyso_133 1 1.745307e-03 4.004432e-06 ; 0.363171 1.901703e-01 7.594176e-01 1.881431e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1024 1039 - O_Lyso_131 O_Lyso_133 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.784167e-01 6.351414e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1024 1040 - O_Lyso_131 N_Lyso_134 1 4.923163e-04 2.468747e-07 ; 0.281863 2.454437e-01 9.905593e-01 8.377280e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1024 1041 - O_Lyso_131 CA_Lyso_134 1 1.065447e-03 1.288503e-06 ; 0.326407 2.202514e-01 9.996546e-01 1.379820e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1024 1042 - O_Lyso_131 CB_Lyso_134 1 8.087618e-04 7.162798e-07 ; 0.309892 2.282961e-01 9.986945e-01 1.178873e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1024 1043 - O_Lyso_131 C_Lyso_134 1 1.826375e-03 2.480429e-06 ; 0.332779 3.361964e-01 9.287061e-01 3.737600e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1024 1044 - O_Lyso_131 O_Lyso_134 1 4.883816e-03 2.517393e-05 ; 0.415622 2.368687e-01 4.863864e-01 4.859815e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1024 1045 - O_Lyso_131 N_Lyso_135 1 6.022616e-04 2.680989e-07 ; 0.276324 3.382324e-01 9.662126e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1024 1046 - O_Lyso_131 CA_Lyso_135 1 3.716129e-03 1.026442e-05 ; 0.374577 3.363466e-01 9.314236e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1024 1047 - O_Lyso_131 CB_Lyso_135 1 2.020631e-03 3.054554e-06 ; 0.338774 3.341692e-01 8.928091e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1048 - O_Lyso_131 CG_Lyso_135 1 1.353611e-03 1.397538e-06 ; 0.317915 3.277664e-01 7.882917e-01 4.535475e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1049 - O_Lyso_131 CD_Lyso_135 1 1.801830e-03 2.595768e-06 ; 0.336067 3.126811e-01 5.878840e-01 2.500925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1050 - O_Lyso_131 CE_Lyso_135 1 1.085312e-03 9.916092e-07 ; 0.311505 2.969671e-01 4.330981e-01 4.986300e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1024 1051 - O_Lyso_131 NZ_Lyso_135 1 2.192551e-04 5.430917e-08 ; 0.250604 2.212922e-01 9.942826e-02 7.504850e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1024 1052 - O_Lyso_131 C_Lyso_135 1 0.000000e+00 1.116704e-06 ; 0.319150 -1.116704e-06 1.326125e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1024 1053 - O_Lyso_131 O_Lyso_135 1 0.000000e+00 3.205053e-06 ; 0.348460 -3.205053e-06 8.559275e-04 5.002025e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1024 1054 - O_Lyso_131 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1060 - O_Lyso_131 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1071 - O_Lyso_131 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1085 - O_Lyso_131 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1097 - O_Lyso_131 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1102 - O_Lyso_131 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1105 - O_Lyso_131 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1111 - O_Lyso_131 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1114 - O_Lyso_131 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1121 - O_Lyso_131 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1128 - O_Lyso_131 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1133 - O_Lyso_131 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1136 - O_Lyso_131 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1147 - O_Lyso_131 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1152 - O_Lyso_131 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1161 - O_Lyso_131 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1172 - O_Lyso_131 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1179 - O_Lyso_131 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1187 - O_Lyso_131 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1194 - O_Lyso_131 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1201 - O_Lyso_131 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1206 - O_Lyso_131 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1217 - O_Lyso_131 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1224 - O_Lyso_131 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1228 - O_Lyso_131 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1235 - O_Lyso_131 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1249 - O_Lyso_131 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1024 1254 - O_Lyso_131 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1024 1255 - O_Lyso_131 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1257 - O_Lyso_131 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1262 - O_Lyso_131 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1024 1274 - O_Lyso_131 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1024 1283 - O_Lyso_131 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1024 1284 - N_Lyso_132 OD1_Lyso_132 1 0.000000e+00 2.339401e-06 ; 0.339437 -2.339401e-06 4.911029e-01 7.064040e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1025 1029 - N_Lyso_132 ND2_Lyso_132 1 0.000000e+00 2.657580e-06 ; 0.343063 -2.657580e-06 9.364378e-01 8.742518e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1025 1030 - N_Lyso_132 CA_Lyso_133 1 0.000000e+00 4.088546e-06 ; 0.355602 -4.088546e-06 9.999992e-01 9.999723e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1025 1034 - N_Lyso_132 CB_Lyso_133 1 0.000000e+00 5.377053e-06 ; 0.363813 -5.377053e-06 4.468434e-01 1.820992e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1025 1035 - N_Lyso_132 CG_Lyso_133 1 0.000000e+00 6.286737e-05 ; 0.446549 -6.286737e-05 3.443511e-02 1.612407e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1025 1036 - N_Lyso_132 C_Lyso_133 1 1.835454e-03 9.246069e-06 ; 0.414034 9.108987e-02 2.740431e-01 4.661899e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1025 1039 - N_Lyso_132 N_Lyso_134 1 3.057832e-03 9.507054e-06 ; 0.382037 2.458789e-01 7.388294e-01 6.195715e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1025 1041 - N_Lyso_132 CA_Lyso_134 1 9.924300e-03 1.011685e-04 ; 0.465648 2.433854e-01 6.322062e-01 5.564982e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1025 1042 - N_Lyso_132 CB_Lyso_134 1 3.360687e-03 2.310079e-05 ; 0.436047 1.222276e-01 3.723057e-02 3.456882e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1025 1043 - N_Lyso_132 C_Lyso_134 1 0.000000e+00 2.885981e-06 ; 0.345428 -2.885981e-06 3.202500e-06 2.318175e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1025 1044 - N_Lyso_132 CA_Lyso_135 1 6.231679e-03 7.140732e-05 ; 0.474813 1.359588e-01 1.891767e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1025 1047 - N_Lyso_132 CB_Lyso_135 1 5.980181e-03 4.131226e-05 ; 0.436409 2.164162e-01 9.043399e-02 3.680750e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1025 1048 - N_Lyso_132 CG_Lyso_135 1 6.549147e-03 4.161115e-05 ; 0.430366 2.576913e-01 2.017906e-01 2.397300e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1025 1049 - N_Lyso_132 CD_Lyso_135 1 5.562030e-03 3.212745e-05 ; 0.423585 2.407301e-01 1.450987e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1025 1050 - N_Lyso_132 CE_Lyso_135 1 3.592391e-03 1.309038e-05 ; 0.392279 2.464649e-01 1.622160e-01 7.195625e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1025 1051 - N_Lyso_132 NZ_Lyso_135 1 1.723457e-03 4.701341e-06 ; 0.373798 1.579498e-01 2.901227e-02 5.000200e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1025 1052 - CA_Lyso_132 CB_Lyso_133 1 0.000000e+00 5.229720e-05 ; 0.439751 -5.229720e-05 9.999981e-01 9.999905e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1035 - CA_Lyso_132 CG_Lyso_133 1 0.000000e+00 1.005808e-04 ; 0.464383 -1.005808e-04 9.992939e-01 9.960425e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1026 1036 - CA_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.127422e-05 ; 0.407995 -2.127422e-05 3.504665e-03 2.000863e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1026 1037 - CA_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.167515e-04 ; 0.470188 -1.167515e-04 3.052699e-01 4.694167e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1026 1038 - CA_Lyso_132 C_Lyso_133 1 0.000000e+00 1.071672e-05 ; 0.385335 -1.071672e-05 9.999994e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1026 1039 - CA_Lyso_132 O_Lyso_133 1 0.000000e+00 7.312717e-05 ; 0.452210 -7.312717e-05 2.398675e-02 6.771457e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1026 1040 - CA_Lyso_132 N_Lyso_134 1 0.000000e+00 3.155314e-06 ; 0.348006 -3.155314e-06 9.999988e-01 5.329335e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1026 1041 - CA_Lyso_132 CA_Lyso_134 1 0.000000e+00 2.108077e-05 ; 0.407684 -2.108077e-05 1.000000e+00 5.115140e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1026 1042 - CA_Lyso_132 CB_Lyso_134 1 6.370102e-03 1.116425e-04 ; 0.509660 9.086636e-02 7.142385e-01 1.220323e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1026 1043 - CA_Lyso_132 C_Lyso_134 1 9.284491e-03 1.187686e-04 ; 0.483605 1.814490e-01 6.811129e-01 1.999300e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1026 1044 - CA_Lyso_132 N_Lyso_135 1 5.684314e-03 2.646090e-05 ; 0.408621 3.052752e-01 9.937357e-01 2.625520e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1026 1046 - CA_Lyso_132 CA_Lyso_135 1 1.030467e-02 1.110103e-04 ; 0.469954 2.391357e-01 9.982978e-01 9.544515e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1026 1047 - CA_Lyso_132 CB_Lyso_135 1 5.000608e-03 2.486828e-05 ; 0.413146 2.513853e-01 9.961077e-01 7.505020e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1048 - CA_Lyso_132 CG_Lyso_135 1 4.209345e-03 1.822925e-05 ; 0.403731 2.429967e-01 8.964928e-01 7.951230e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1049 - CA_Lyso_132 CD_Lyso_135 1 4.192638e-03 1.836875e-05 ; 0.404513 2.392409e-01 6.944843e-01 6.626255e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1050 - CA_Lyso_132 CE_Lyso_135 1 2.678235e-03 7.963836e-06 ; 0.379209 2.251724e-01 5.201164e-01 6.524012e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1051 - CA_Lyso_132 NZ_Lyso_135 1 3.770975e-03 1.796971e-05 ; 0.410218 1.978364e-01 2.426275e-01 5.178542e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1026 1052 - CA_Lyso_132 C_Lyso_135 1 1.248978e-02 1.691640e-04 ; 0.488231 2.305375e-01 1.190109e-01 1.074637e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1026 1053 - CA_Lyso_132 O_Lyso_135 1 2.607654e-03 2.151842e-05 ; 0.449531 7.900042e-02 8.756380e-03 1.884362e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1026 1054 - CA_Lyso_132 N_Lyso_136 1 0.000000e+00 7.717491e-06 ; 0.374935 -7.717491e-06 1.187625e-03 3.710600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1026 1055 - CA_Lyso_132 CA_Lyso_136 1 0.000000e+00 6.669139e-05 ; 0.448751 -6.669139e-05 1.959323e-03 2.197085e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1026 1056 - CA_Lyso_132 CB_Lyso_136 1 0.000000e+00 3.424541e-05 ; 0.424506 -3.424541e-05 1.090372e-03 1.807382e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1026 1057 - CA_Lyso_132 OG_Lyso_136 1 0.000000e+00 6.011673e-06 ; 0.367212 -6.011673e-06 9.784975e-04 5.001575e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1026 1058 - CB_Lyso_132 CA_Lyso_133 1 0.000000e+00 3.094444e-05 ; 0.420935 -3.094444e-05 9.999909e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1027 1034 - CB_Lyso_132 CB_Lyso_133 1 0.000000e+00 2.104344e-05 ; 0.407624 -2.104344e-05 8.777943e-01 5.082253e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1027 1035 - CB_Lyso_132 CG_Lyso_133 1 0.000000e+00 4.710151e-05 ; 0.435933 -4.710151e-05 9.352848e-01 2.502303e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1027 1036 - CB_Lyso_132 CD1_Lyso_133 1 0.000000e+00 8.888577e-06 ; 0.379376 -8.888577e-06 1.580990e-03 2.383574e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1027 1037 - CB_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.897311e-05 ; 0.418632 -2.897311e-05 6.130286e-02 4.984111e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1027 1038 - CB_Lyso_132 C_Lyso_133 1 0.000000e+00 1.233291e-04 ; 0.472341 -1.233291e-04 9.821222e-03 6.086363e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1027 1039 - CB_Lyso_132 N_Lyso_135 1 0.000000e+00 5.638396e-06 ; 0.365255 -5.638396e-06 6.792500e-05 2.316065e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1027 1046 - CB_Lyso_132 CA_Lyso_135 1 6.876639e-03 1.547073e-04 ; 0.531320 7.641553e-02 5.347856e-02 1.210177e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1027 1047 - CB_Lyso_132 CB_Lyso_135 1 8.789361e-03 1.101307e-04 ; 0.481939 1.753663e-01 2.673600e-01 8.833332e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1027 1048 - CB_Lyso_132 CG_Lyso_135 1 7.195340e-03 7.692001e-05 ; 0.469351 1.682687e-01 2.186613e-01 8.293527e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1027 1049 - CB_Lyso_132 CD_Lyso_135 1 6.074411e-03 4.883842e-05 ; 0.447586 1.888804e-01 2.577299e-01 6.547357e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1027 1050 - CB_Lyso_132 CE_Lyso_135 1 3.402193e-03 1.936512e-05 ; 0.422549 1.494299e-01 2.011694e-01 1.100583e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1027 1051 - CB_Lyso_132 NZ_Lyso_135 1 2.548902e-03 1.311213e-05 ; 0.415483 1.238719e-01 6.734849e-02 6.056567e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1027 1052 - CG_Lyso_132 O_Lyso_132 1 0.000000e+00 1.001370e-06 ; 0.316264 -1.001370e-06 9.112319e-01 7.018726e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1028 1032 - CG_Lyso_132 N_Lyso_133 1 0.000000e+00 5.878586e-06 ; 0.366527 -5.878586e-06 7.832485e-01 8.259675e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1028 1033 - CG_Lyso_132 CA_Lyso_133 1 0.000000e+00 2.480320e-05 ; 0.413246 -2.480320e-05 5.930485e-01 4.602081e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1028 1034 - CG_Lyso_132 CB_Lyso_133 1 0.000000e+00 5.840142e-05 ; 0.443815 -5.840142e-05 8.893447e-03 6.896078e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1035 - CG_Lyso_132 CG_Lyso_133 1 0.000000e+00 5.607885e-05 ; 0.442317 -5.607885e-05 1.544494e-01 5.358226e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1028 1036 - CG_Lyso_132 CD1_Lyso_133 1 0.000000e+00 4.509265e-06 ; 0.358516 -4.509265e-06 2.194950e-04 9.754742e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1028 1037 - CG_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.484248e-05 ; 0.413301 -2.484248e-05 2.035056e-02 1.593271e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1028 1038 - CG_Lyso_132 CA_Lyso_135 1 0.000000e+00 1.377620e-05 ; 0.393484 -1.377620e-05 1.850255e-03 2.670417e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1028 1047 - CG_Lyso_132 CB_Lyso_135 1 4.992456e-03 4.131411e-05 ; 0.449743 1.508239e-01 6.944869e-02 3.697882e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1048 - CG_Lyso_132 CG_Lyso_135 1 4.875606e-03 3.376589e-05 ; 0.436591 1.760026e-01 9.695049e-02 3.163765e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1049 - CG_Lyso_132 CD_Lyso_135 1 3.776205e-03 1.732571e-05 ; 0.407636 2.057596e-01 2.121713e-01 3.881882e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1050 - CG_Lyso_132 CE_Lyso_135 1 1.582816e-03 3.868114e-06 ; 0.367010 1.619205e-01 1.719876e-01 7.380312e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1051 - CG_Lyso_132 NZ_Lyso_135 1 6.893280e-04 8.490631e-07 ; 0.327405 1.399110e-01 7.806776e-02 5.139492e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1028 1052 - CG_Lyso_132 CB_Lyso_136 1 0.000000e+00 1.277601e-05 ; 0.391021 -1.277601e-05 2.155000e-06 1.793720e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1028 1057 - CG_Lyso_132 OG_Lyso_136 1 0.000000e+00 1.619928e-06 ; 0.329199 -1.619928e-06 8.451000e-05 6.351975e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1028 1058 -OD1_Lyso_132 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1029 -OD1_Lyso_132 C_Lyso_132 1 0.000000e+00 7.454818e-07 ; 0.308581 -7.454818e-07 9.383173e-01 6.863318e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1029 1031 -OD1_Lyso_132 O_Lyso_132 1 0.000000e+00 1.583896e-06 ; 0.328582 -1.583896e-06 9.869893e-01 5.520431e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1029 1032 -OD1_Lyso_132 N_Lyso_133 1 0.000000e+00 4.833007e-06 ; 0.360594 -4.833007e-06 3.968752e-01 2.948253e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1029 1033 -OD1_Lyso_132 CA_Lyso_133 1 0.000000e+00 7.929815e-06 ; 0.375784 -7.929815e-06 3.636247e-01 2.451731e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1029 1034 -OD1_Lyso_132 CB_Lyso_133 1 0.000000e+00 1.521407e-05 ; 0.396753 -1.521407e-05 1.599766e-02 4.301471e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1035 -OD1_Lyso_132 CG_Lyso_133 1 1.122890e-03 4.200000e-06 ; 0.393990 7.505245e-02 1.709035e-01 3.971288e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1029 1036 -OD1_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.765788e-06 ; 0.344206 -2.765788e-06 6.434475e-04 1.195016e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1029 1037 -OD1_Lyso_132 CD2_Lyso_133 1 6.564768e-04 1.295415e-06 ; 0.354159 8.317062e-02 6.548966e-02 1.299556e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1029 1038 -OD1_Lyso_132 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1040 -OD1_Lyso_132 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1045 -OD1_Lyso_132 CA_Lyso_135 1 0.000000e+00 4.700042e-06 ; 0.359756 -4.700042e-06 9.503600e-04 2.268380e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1029 1047 -OD1_Lyso_132 CB_Lyso_135 1 2.010104e-03 6.617694e-06 ; 0.385699 1.526407e-01 4.017204e-02 2.064760e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1048 -OD1_Lyso_132 CG_Lyso_135 1 1.294664e-03 2.669780e-06 ; 0.356768 1.569563e-01 6.911506e-02 3.266430e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1049 -OD1_Lyso_132 CD_Lyso_135 1 9.636966e-04 1.100861e-06 ; 0.323320 2.109055e-01 1.871099e-01 3.097382e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1050 -OD1_Lyso_132 CE_Lyso_135 1 3.729901e-04 2.091216e-07 ; 0.287155 1.663167e-01 1.489849e-01 5.869410e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1051 -OD1_Lyso_132 NZ_Lyso_135 1 1.094884e-04 1.876400e-08 ; 0.235682 1.597168e-01 9.938417e-02 4.451493e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1029 1052 -OD1_Lyso_132 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1054 -OD1_Lyso_132 CB_Lyso_136 1 0.000000e+00 3.019382e-06 ; 0.346731 -3.019382e-06 4.999000e-05 8.467450e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1029 1057 -OD1_Lyso_132 OG_Lyso_136 1 0.000000e+00 4.532353e-07 ; 0.296047 -4.532353e-07 2.623875e-04 5.569425e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1029 1058 -OD1_Lyso_132 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1060 -OD1_Lyso_132 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1071 -OD1_Lyso_132 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1085 -OD1_Lyso_132 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1097 -OD1_Lyso_132 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1102 -OD1_Lyso_132 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1105 -OD1_Lyso_132 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1111 -OD1_Lyso_132 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1114 -OD1_Lyso_132 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1121 -OD1_Lyso_132 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1128 -OD1_Lyso_132 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1133 -OD1_Lyso_132 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1136 -OD1_Lyso_132 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1147 -OD1_Lyso_132 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1152 -OD1_Lyso_132 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1161 -OD1_Lyso_132 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1172 -OD1_Lyso_132 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1179 -OD1_Lyso_132 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1187 -OD1_Lyso_132 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1194 -OD1_Lyso_132 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1201 -OD1_Lyso_132 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1206 -OD1_Lyso_132 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1217 -OD1_Lyso_132 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1224 -OD1_Lyso_132 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1228 -OD1_Lyso_132 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1235 -OD1_Lyso_132 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1249 -OD1_Lyso_132 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1029 1254 -OD1_Lyso_132 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1029 1255 -OD1_Lyso_132 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1257 -OD1_Lyso_132 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1262 -OD1_Lyso_132 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1029 1274 -OD1_Lyso_132 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1029 1283 -OD1_Lyso_132 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1029 1284 -ND2_Lyso_132 C_Lyso_132 1 0.000000e+00 4.674842e-06 ; 0.359595 -4.674842e-06 9.630488e-01 9.447464e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1030 1031 -ND2_Lyso_132 O_Lyso_132 1 0.000000e+00 2.244249e-06 ; 0.338264 -2.244249e-06 5.624339e-01 2.512447e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1030 1032 -ND2_Lyso_132 N_Lyso_133 1 0.000000e+00 2.481169e-05 ; 0.413258 -2.481169e-05 1.796377e-01 3.890205e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1030 1033 -ND2_Lyso_132 CA_Lyso_133 1 0.000000e+00 6.038985e-05 ; 0.445055 -6.038985e-05 1.255906e-01 2.919861e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1030 1034 -ND2_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.778048e-06 ; 0.360250 -4.778048e-06 1.265647e-03 5.111999e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1030 1035 -ND2_Lyso_132 CG_Lyso_133 1 0.000000e+00 8.829812e-05 ; 0.459370 -8.829812e-05 2.445237e-02 4.320203e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1030 1036 -ND2_Lyso_132 CD1_Lyso_133 1 0.000000e+00 4.657075e-06 ; 0.359481 -4.657075e-06 1.817375e-04 1.100046e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1030 1037 -ND2_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.747918e-05 ; 0.401369 -1.747918e-05 6.605867e-03 1.286083e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1030 1038 -ND2_Lyso_132 N_Lyso_135 1 0.000000e+00 3.376719e-06 ; 0.349978 -3.376719e-06 3.700000e-07 1.119330e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1030 1046 -ND2_Lyso_132 CA_Lyso_135 1 0.000000e+00 2.954816e-05 ; 0.419319 -2.954816e-05 8.368402e-03 5.428302e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1030 1047 -ND2_Lyso_132 CB_Lyso_135 1 3.210991e-03 1.771018e-05 ; 0.420337 1.455443e-01 1.107327e-01 6.533580e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1030 1048 -ND2_Lyso_132 CG_Lyso_135 1 2.242766e-03 9.581083e-06 ; 0.402815 1.312482e-01 1.001609e-01 7.803767e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1030 1049 -ND2_Lyso_132 CD_Lyso_135 1 1.703580e-03 4.555510e-06 ; 0.372560 1.592678e-01 1.717694e-01 7.761140e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1030 1050 -ND2_Lyso_132 CE_Lyso_135 1 7.410693e-04 8.973605e-07 ; 0.326476 1.529997e-01 1.785122e-01 9.111330e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1030 1051 -ND2_Lyso_132 NZ_Lyso_135 1 9.020174e-04 1.384372e-06 ; 0.339630 1.469323e-01 1.142252e-01 6.560178e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 1030 1052 -ND2_Lyso_132 C_Lyso_135 1 0.000000e+00 5.316996e-06 ; 0.363473 -5.316996e-06 1.325000e-06 6.723300e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1030 1053 -ND2_Lyso_132 O_Lyso_135 1 0.000000e+00 2.094951e-06 ; 0.336329 -2.094951e-06 7.250000e-08 1.847117e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1030 1054 -ND2_Lyso_132 OG_Lyso_136 1 0.000000e+00 2.017879e-06 ; 0.335280 -2.017879e-06 1.234750e-05 1.978425e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 1030 1058 - C_Lyso_132 CG_Lyso_133 1 0.000000e+00 2.651574e-05 ; 0.415552 -2.651574e-05 9.999988e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1031 1036 - C_Lyso_132 CD1_Lyso_133 1 0.000000e+00 4.991447e-05 ; 0.438045 -4.991447e-05 3.478594e-02 4.489006e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1031 1037 - C_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.425257e-05 ; 0.412474 -2.425257e-05 8.860894e-01 6.089635e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1031 1038 - C_Lyso_132 O_Lyso_133 1 0.000000e+00 6.675408e-06 ; 0.370430 -6.675408e-06 9.992483e-01 9.204397e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1031 1040 - C_Lyso_132 N_Lyso_134 1 0.000000e+00 8.401475e-07 ; 0.311671 -8.401475e-07 1.000000e+00 9.701325e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1031 1041 - C_Lyso_132 CA_Lyso_134 1 0.000000e+00 4.362351e-06 ; 0.357528 -4.362351e-06 1.000000e+00 8.207458e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1031 1042 - C_Lyso_132 CB_Lyso_134 1 0.000000e+00 9.231139e-06 ; 0.380573 -9.231139e-06 4.391707e-01 2.033775e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1031 1043 - C_Lyso_132 C_Lyso_134 1 3.265147e-03 1.548949e-05 ; 0.409911 1.720713e-01 9.469575e-01 3.335682e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1031 1044 - C_Lyso_132 N_Lyso_135 1 1.664328e-03 2.347215e-06 ; 0.334877 2.950293e-01 9.985318e-01 3.219830e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1031 1046 - C_Lyso_132 CA_Lyso_135 1 5.227700e-03 2.402565e-05 ; 0.407750 2.843717e-01 9.989286e-01 3.962867e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1031 1047 - C_Lyso_132 CB_Lyso_135 1 4.146788e-03 1.490399e-05 ; 0.391380 2.884438e-01 9.891077e-01 3.625177e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1031 1048 - C_Lyso_132 CG_Lyso_135 1 4.166916e-03 1.550302e-05 ; 0.393641 2.799969e-01 6.416216e-01 2.771397e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1031 1049 - C_Lyso_132 CD_Lyso_135 1 6.441050e-03 3.745675e-05 ; 0.424062 2.769002e-01 2.931708e-01 1.275550e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1031 1050 - C_Lyso_132 CE_Lyso_135 1 3.936259e-03 1.828310e-05 ; 0.408471 2.118641e-01 1.374087e-01 2.232632e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1031 1051 - C_Lyso_132 NZ_Lyso_135 1 0.000000e+00 1.367221e-05 ; 0.393236 -1.367221e-05 5.291387e-03 2.466647e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1031 1052 - C_Lyso_132 C_Lyso_135 1 6.121982e-03 3.356526e-05 ; 0.419920 2.791478e-01 3.062680e-01 4.274000e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1031 1053 - C_Lyso_132 O_Lyso_135 1 2.243630e-03 7.537339e-06 ; 0.387000 1.669645e-01 3.457098e-02 3.097550e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1031 1054 - C_Lyso_132 N_Lyso_136 1 2.970444e-03 1.286927e-05 ; 0.403759 1.714072e-01 3.769031e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1031 1055 - C_Lyso_132 CA_Lyso_136 1 8.819905e-03 1.192102e-04 ; 0.488062 1.631377e-01 3.209178e-02 2.606525e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1031 1056 - C_Lyso_132 CB_Lyso_136 1 5.702779e-03 5.045491e-05 ; 0.454782 1.611424e-01 3.087047e-02 8.101250e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1031 1057 - O_Lyso_132 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1032 - O_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999450e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1035 - O_Lyso_132 CG_Lyso_133 1 0.000000e+00 4.181488e-05 ; 0.431629 -4.181488e-05 8.920908e-01 8.661546e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1032 1036 - O_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.039355e-06 ; 0.346922 -3.039355e-06 2.938917e-03 2.432860e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1032 1037 - O_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.515160e-05 ; 0.396617 -1.515160e-05 1.377593e-01 2.947133e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1032 1038 - O_Lyso_132 C_Lyso_133 1 0.000000e+00 5.776919e-07 ; 0.302093 -5.776919e-07 1.000000e+00 9.859306e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1032 1039 - O_Lyso_132 O_Lyso_133 1 0.000000e+00 5.103047e-06 ; 0.362231 -5.103047e-06 1.000000e+00 8.837824e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1032 1040 - O_Lyso_132 N_Lyso_134 1 0.000000e+00 1.531329e-06 ; 0.327659 -1.531329e-06 9.952989e-01 6.836735e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1032 1041 - O_Lyso_132 CA_Lyso_134 1 0.000000e+00 4.305642e-06 ; 0.357138 -4.305642e-06 9.877612e-01 5.447875e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1032 1042 - O_Lyso_132 CB_Lyso_134 1 0.000000e+00 2.478126e-05 ; 0.413216 -2.478126e-05 1.245467e-02 2.151643e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1032 1043 - O_Lyso_132 C_Lyso_134 1 1.668074e-03 3.598839e-06 ; 0.359466 1.932893e-01 8.778611e-01 2.046883e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1032 1044 - O_Lyso_132 O_Lyso_134 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.134774e-01 8.046236e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1032 1045 - O_Lyso_132 N_Lyso_135 1 3.786444e-04 1.300915e-07 ; 0.264649 2.755205e-01 9.936675e-01 4.682352e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1032 1046 - O_Lyso_132 CA_Lyso_135 1 1.102712e-03 1.164662e-06 ; 0.319122 2.610141e-01 9.983868e-01 6.237767e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1032 1047 - O_Lyso_132 CB_Lyso_135 1 8.759725e-04 6.968506e-07 ; 0.304398 2.752842e-01 9.955483e-01 4.712825e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1048 - O_Lyso_132 CG_Lyso_135 1 9.125191e-04 8.338782e-07 ; 0.311513 2.496441e-01 7.354781e-01 5.732177e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1049 - O_Lyso_132 CD_Lyso_135 1 1.791107e-03 3.566651e-06 ; 0.354696 2.248653e-01 2.951380e-01 3.724195e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1050 - O_Lyso_132 CE_Lyso_135 1 8.055064e-04 1.029206e-06 ; 0.329412 1.576071e-01 1.050567e-01 4.902620e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1051 - O_Lyso_132 NZ_Lyso_135 1 0.000000e+00 8.607591e-07 ; 0.312301 -8.607591e-07 3.725505e-03 4.897700e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1032 1052 - O_Lyso_132 C_Lyso_135 1 1.616376e-03 1.948920e-06 ; 0.326244 3.351435e-01 9.098857e-01 5.030700e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1032 1053 - O_Lyso_132 O_Lyso_135 1 9.314753e-04 8.203046e-07 ; 0.309600 2.644280e-01 7.655866e-01 4.476037e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1032 1054 - O_Lyso_132 N_Lyso_136 1 1.241640e-03 1.347745e-06 ; 0.320579 2.859719e-01 3.497290e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1032 1055 - O_Lyso_132 CA_Lyso_136 1 6.296862e-03 3.529809e-05 ; 0.421474 2.808258e-01 3.164265e-01 4.126450e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1032 1056 - O_Lyso_132 CB_Lyso_136 1 3.561726e-03 1.208990e-05 ; 0.387668 2.623243e-01 2.208143e-01 1.000400e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1032 1057 - O_Lyso_132 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1060 - O_Lyso_132 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1071 - O_Lyso_132 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1085 - O_Lyso_132 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1097 - O_Lyso_132 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1102 - O_Lyso_132 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1105 - O_Lyso_132 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1111 - O_Lyso_132 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1114 - O_Lyso_132 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1121 - O_Lyso_132 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1128 - O_Lyso_132 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1133 - O_Lyso_132 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1136 - O_Lyso_132 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1147 - O_Lyso_132 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1152 - O_Lyso_132 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1161 - O_Lyso_132 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1172 - O_Lyso_132 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1179 - O_Lyso_132 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1187 - O_Lyso_132 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1194 - O_Lyso_132 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1201 - O_Lyso_132 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1206 - O_Lyso_132 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1217 - O_Lyso_132 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1224 - O_Lyso_132 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1228 - O_Lyso_132 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1235 - O_Lyso_132 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1249 - O_Lyso_132 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1032 1254 - O_Lyso_132 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1032 1255 - O_Lyso_132 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1257 - O_Lyso_132 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1262 - O_Lyso_132 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1032 1274 - O_Lyso_132 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1032 1283 - O_Lyso_132 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1032 1284 - N_Lyso_133 CD1_Lyso_133 1 0.000000e+00 4.370586e-05 ; 0.433223 -4.370586e-05 9.998410e-01 9.949188e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1033 1037 - N_Lyso_133 CD2_Lyso_133 1 0.000000e+00 1.265087e-05 ; 0.390700 -1.265087e-05 9.905214e-01 8.639281e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1033 1038 - N_Lyso_133 CA_Lyso_134 1 0.000000e+00 4.043955e-06 ; 0.355277 -4.043955e-06 9.999991e-01 9.999081e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1033 1042 - N_Lyso_133 CB_Lyso_134 1 0.000000e+00 3.908763e-06 ; 0.354272 -3.908763e-06 4.039044e-01 1.920007e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1033 1043 - N_Lyso_133 C_Lyso_134 1 2.022215e-03 1.026498e-05 ; 0.414561 9.959479e-02 2.550020e-01 3.676744e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1033 1044 - N_Lyso_133 N_Lyso_135 1 3.306710e-03 9.798030e-06 ; 0.378987 2.789931e-01 8.431588e-01 3.713697e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1033 1046 - N_Lyso_133 CA_Lyso_135 1 1.111496e-02 1.137738e-04 ; 0.465968 2.714646e-01 5.557210e-01 2.833560e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1033 1047 - N_Lyso_133 CB_Lyso_135 1 4.069739e-03 3.104534e-05 ; 0.443682 1.333757e-01 2.219914e-02 1.659492e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1033 1048 - N_Lyso_133 CG_Lyso_135 1 3.339824e-03 2.315877e-05 ; 0.436682 1.204125e-01 1.398231e-02 8.279400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1033 1049 - N_Lyso_133 CD_Lyso_135 1 0.000000e+00 4.753196e-06 ; 0.360094 -4.753196e-06 1.938125e-04 2.501900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1033 1050 - N_Lyso_133 CE_Lyso_135 1 0.000000e+00 4.824796e-06 ; 0.360543 -4.824796e-06 1.703950e-04 1.084160e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1033 1051 - N_Lyso_133 NZ_Lyso_135 1 0.000000e+00 2.712618e-06 ; 0.343649 -2.712618e-06 6.810000e-06 9.568500e-05 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1033 1052 - N_Lyso_133 C_Lyso_135 1 0.000000e+00 2.120410e-06 ; 0.336668 -2.120410e-06 9.184000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1033 1053 - N_Lyso_133 O_Lyso_135 1 0.000000e+00 8.636911e-07 ; 0.312390 -8.636911e-07 6.805000e-06 5.542500e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1033 1054 - N_Lyso_133 N_Lyso_136 1 0.000000e+00 1.324891e-06 ; 0.323729 -1.324891e-06 4.506500e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1033 1055 - N_Lyso_133 CA_Lyso_136 1 0.000000e+00 9.371219e-06 ; 0.381051 -9.371219e-06 2.804350e-04 5.075000e-07 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1033 1056 - N_Lyso_133 OG_Lyso_136 1 0.000000e+00 7.227114e-07 ; 0.307785 -7.227114e-07 7.395975e-04 1.875750e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1033 1058 - N_Lyso_133 CG1_Lyso_150 1 0.000000e+00 4.088459e-06 ; 0.355601 -4.088459e-06 6.406100e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1033 1183 - N_Lyso_133 CG2_Lyso_150 1 0.000000e+00 7.153309e-06 ; 0.372571 -7.153309e-06 3.250000e-08 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1033 1184 - N_Lyso_133 CD_Lyso_150 1 4.460081e-03 3.009580e-05 ; 0.434704 1.652417e-01 3.343197e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1033 1185 - CA_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.029286e-05 ; 0.430298 -4.029286e-05 1.000000e+00 9.999920e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1034 1043 - CA_Lyso_133 C_Lyso_134 1 0.000000e+00 1.001564e-05 ; 0.383169 -1.001564e-05 1.000000e+00 9.999866e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1044 - CA_Lyso_133 O_Lyso_134 1 0.000000e+00 4.300169e-06 ; 0.357101 -4.300169e-06 2.828350e-03 7.065660e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1034 1045 - CA_Lyso_133 N_Lyso_135 1 0.000000e+00 2.490083e-06 ; 0.341207 -2.490083e-06 1.000000e+00 4.012089e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1034 1046 - CA_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.794905e-05 ; 0.402257 -1.794905e-05 1.000000e+00 3.890534e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1034 1047 - CA_Lyso_133 CB_Lyso_135 1 7.872067e-03 1.474454e-04 ; 0.515336 1.050718e-01 8.378408e-01 1.085994e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1048 - CA_Lyso_133 CG_Lyso_135 1 0.000000e+00 5.306174e-05 ; 0.440283 -5.306174e-05 1.338945e-01 1.140038e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1049 - CA_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.527987e-05 ; 0.396896 -1.527987e-05 2.146935e-03 3.044510e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1050 - CA_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.687967e-05 ; 0.400203 -1.687967e-05 1.812632e-03 3.154538e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1051 - CA_Lyso_133 NZ_Lyso_135 1 0.000000e+00 1.198203e-05 ; 0.388935 -1.198203e-05 9.837250e-05 1.590548e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1034 1052 - CA_Lyso_133 C_Lyso_135 1 7.606626e-03 8.292650e-05 ; 0.470887 1.744339e-01 8.031609e-01 2.702120e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1053 - CA_Lyso_133 O_Lyso_135 1 0.000000e+00 8.082118e-06 ; 0.376380 -8.082118e-06 4.575726e-02 3.098781e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1034 1054 - CA_Lyso_133 N_Lyso_136 1 6.566771e-03 3.953534e-05 ; 0.426520 2.726831e-01 6.304895e-01 3.139517e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1034 1055 - CA_Lyso_133 CA_Lyso_136 1 1.306701e-02 2.096967e-04 ; 0.502230 2.035639e-01 9.547876e-01 1.823077e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1034 1056 - CA_Lyso_133 CB_Lyso_136 1 5.472157e-03 3.577168e-05 ; 0.432411 2.092752e-01 9.985406e-01 1.706207e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1057 - CA_Lyso_133 OG_Lyso_136 1 4.341060e-03 1.983859e-05 ; 0.407367 2.374765e-01 9.553428e-01 9.433323e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1034 1058 - CA_Lyso_133 C_Lyso_136 1 0.000000e+00 1.545126e-05 ; 0.397265 -1.545126e-05 3.988825e-04 2.048425e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1059 - CA_Lyso_133 O_Lyso_136 1 0.000000e+00 6.865854e-06 ; 0.371300 -6.865854e-06 1.793250e-05 1.155177e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1034 1060 - CA_Lyso_133 CB_Lyso_138 1 0.000000e+00 4.980451e-05 ; 0.437965 -4.980451e-05 3.198500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1074 - CA_Lyso_133 CD2_Lyso_138 1 0.000000e+00 2.223767e-05 ; 0.409503 -2.223767e-05 1.282000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1077 - CA_Lyso_133 CE3_Lyso_138 1 1.470657e-02 1.698457e-04 ; 0.475434 3.183524e-01 6.564258e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1080 - CA_Lyso_133 CZ3_Lyso_138 1 1.119805e-02 9.419543e-05 ; 0.450970 3.328090e-01 8.695043e-01 2.499475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1082 - CA_Lyso_133 CH2_Lyso_138 1 7.201924e-03 1.019979e-04 ; 0.491878 1.271294e-01 1.593320e-02 7.503700e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1083 - CA_Lyso_133 CB_Lyso_139 1 2.354913e-02 4.463814e-04 ; 0.516363 3.105872e-01 5.644274e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1088 - CA_Lyso_133 CG_Lyso_139 1 8.589383e-03 1.231133e-04 ; 0.492860 1.498162e-01 2.476817e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1089 - CA_Lyso_133 CD1_Lyso_139 1 9.521040e-03 1.097248e-04 ; 0.475266 2.065400e-01 7.463238e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1090 - CA_Lyso_133 CD2_Lyso_139 1 9.521040e-03 1.097248e-04 ; 0.475266 2.065400e-01 7.463238e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1091 - CA_Lyso_133 CE1_Lyso_139 1 4.945722e-03 5.836998e-05 ; 0.477156 1.047634e-01 1.031388e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1092 - CA_Lyso_133 CE2_Lyso_139 1 4.945722e-03 5.836998e-05 ; 0.477156 1.047634e-01 1.031388e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1093 - CA_Lyso_133 CZ_Lyso_139 1 0.000000e+00 1.777709e-05 ; 0.401934 -1.777709e-05 1.227950e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1034 1094 - CA_Lyso_133 OH_Lyso_139 1 0.000000e+00 9.001107e-06 ; 0.379774 -9.001107e-06 3.119250e-05 2.727050e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1034 1095 - CA_Lyso_133 CB_Lyso_150 1 3.570300e-02 9.918977e-04 ; 0.550335 3.212792e-01 6.948679e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1034 1182 - CA_Lyso_133 CG1_Lyso_150 1 1.078812e-02 8.561477e-05 ; 0.446616 3.398464e-01 9.970179e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1034 1183 - CA_Lyso_133 CG2_Lyso_150 1 1.764601e-02 2.950925e-04 ; 0.505691 2.638001e-01 2.272430e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1034 1184 - CA_Lyso_133 CD_Lyso_150 1 5.616361e-03 2.320894e-05 ; 0.400590 3.397777e-01 9.956859e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1034 1185 - CB_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.326504e-05 ; 0.423479 -3.326504e-05 1.000000e+00 9.999943e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1042 - CB_Lyso_133 CB_Lyso_134 1 0.000000e+00 1.986466e-05 ; 0.405670 -1.986466e-05 6.348187e-01 3.240293e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1035 1043 - CB_Lyso_133 C_Lyso_134 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 5.526535e-03 5.314918e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1044 - CB_Lyso_133 N_Lyso_135 1 0.000000e+00 6.320464e-06 ; 0.368747 -6.320464e-06 4.535000e-06 1.037944e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1035 1046 - CB_Lyso_133 CA_Lyso_135 1 0.000000e+00 4.252417e-05 ; 0.432235 -4.252417e-05 4.543250e-05 1.232255e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1047 - CB_Lyso_133 N_Lyso_136 1 0.000000e+00 4.570975e-06 ; 0.358923 -4.570975e-06 3.227500e-06 6.157075e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1035 1055 - CB_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.235831e-04 ; 0.472422 -1.235831e-04 2.266128e-02 2.189375e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1056 - CB_Lyso_133 CB_Lyso_136 1 7.544695e-03 9.544992e-05 ; 0.482713 1.490898e-01 3.160537e-01 1.740582e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1035 1057 - CB_Lyso_133 OG_Lyso_136 1 2.646418e-03 1.507453e-05 ; 0.422601 1.161484e-01 9.617856e-02 1.005085e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1035 1058 - CB_Lyso_133 CD2_Lyso_138 1 0.000000e+00 7.851151e-06 ; 0.375472 -7.851151e-06 2.760075e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1077 - CB_Lyso_133 CE3_Lyso_138 1 9.046953e-03 6.320030e-05 ; 0.437223 3.237617e-01 7.292350e-01 1.895750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1080 - CB_Lyso_133 CZ2_Lyso_138 1 0.000000e+00 1.126840e-05 ; 0.386950 -1.126840e-05 7.795000e-06 4.898600e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1081 - CB_Lyso_133 CZ3_Lyso_138 1 4.570346e-03 1.541541e-05 ; 0.387259 3.387530e-01 9.760432e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1082 - CB_Lyso_133 CH2_Lyso_138 1 9.970144e-03 8.615772e-05 ; 0.453001 2.884355e-01 3.668906e-01 5.001350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1083 - CB_Lyso_133 CA_Lyso_139 1 0.000000e+00 4.636534e-05 ; 0.435361 -4.636534e-05 6.536500e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1087 - CB_Lyso_133 CB_Lyso_139 1 8.412744e-03 1.256521e-04 ; 0.496256 1.408139e-01 2.079069e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1035 1088 - CB_Lyso_133 CG_Lyso_139 1 0.000000e+00 7.518812e-06 ; 0.374121 -7.518812e-06 3.904600e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1089 - CB_Lyso_133 CD1_Lyso_139 1 4.696612e-03 3.888948e-05 ; 0.449788 1.418004e-01 2.119335e-02 3.162500e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1090 - CB_Lyso_133 CD2_Lyso_139 1 4.696612e-03 3.888948e-05 ; 0.449788 1.418004e-01 2.119335e-02 3.162500e-06 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1091 - CB_Lyso_133 CZ_Lyso_139 1 0.000000e+00 9.337320e-06 ; 0.380936 -9.337320e-06 5.850750e-05 4.569525e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1035 1094 - CB_Lyso_133 OH_Lyso_139 1 0.000000e+00 4.169445e-06 ; 0.356183 -4.169445e-06 5.000750e-05 1.232070e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1035 1095 - CB_Lyso_133 CA_Lyso_150 1 2.146633e-02 3.692423e-04 ; 0.508072 3.119924e-01 5.800633e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1181 - CB_Lyso_133 CB_Lyso_150 1 1.248904e-02 1.152115e-04 ; 0.457960 3.384562e-01 9.704272e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1035 1182 - CB_Lyso_133 CG1_Lyso_150 1 2.120342e-03 3.305801e-06 ; 0.340522 3.399969e-01 9.999395e-01 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1035 1183 - CB_Lyso_133 CG2_Lyso_150 1 9.261842e-03 6.638858e-05 ; 0.439103 3.230289e-01 7.189163e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1035 1184 - CB_Lyso_133 CD_Lyso_150 1 1.602611e-03 1.888512e-06 ; 0.324999 3.399979e-01 9.999584e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1035 1185 - CB_Lyso_133 CB_Lyso_153 1 0.000000e+00 1.606687e-05 ; 0.398561 -1.606687e-05 9.893250e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1035 1204 - CG_Lyso_133 O_Lyso_133 1 0.000000e+00 7.075290e-06 ; 0.372231 -7.075290e-06 9.999876e-01 9.993881e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1036 1040 - CG_Lyso_133 N_Lyso_134 1 0.000000e+00 9.876062e-05 ; 0.463677 -9.876062e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1036 1041 - CG_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.987133e-04 ; 0.520861 -3.987133e-04 9.961218e-01 9.901018e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1042 - CG_Lyso_133 CB_Lyso_134 1 0.000000e+00 2.334627e-05 ; 0.411167 -2.334627e-05 4.830700e-04 1.431402e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1043 - CG_Lyso_133 C_Lyso_134 1 0.000000e+00 2.625836e-05 ; 0.415214 -2.625836e-05 1.945000e-06 2.431263e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1044 - CG_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.147719e-04 ; 0.469519 -1.147719e-04 4.242500e-06 1.383707e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1047 - CG_Lyso_133 N_Lyso_136 1 0.000000e+00 4.625126e-06 ; 0.359275 -4.625126e-06 1.664225e-04 5.381405e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1036 1055 - CG_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.618152e-04 ; 0.483153 -1.618152e-04 3.167137e-02 2.658491e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1056 - CG_Lyso_133 CB_Lyso_136 1 7.298091e-03 1.052476e-04 ; 0.493364 1.265162e-01 2.688701e-01 2.296731e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1036 1057 - CG_Lyso_133 OG_Lyso_136 1 1.865532e-03 9.571930e-06 ; 0.415304 9.089624e-02 7.511457e-02 1.282636e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1036 1058 - CG_Lyso_133 CB_Lyso_138 1 0.000000e+00 3.293575e-05 ; 0.423129 -3.293575e-05 1.065170e-03 2.497850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1036 1074 - CG_Lyso_133 CG_Lyso_138 1 0.000000e+00 1.656740e-05 ; 0.399581 -1.656740e-05 2.266225e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1075 - CG_Lyso_133 CD2_Lyso_138 1 6.168134e-03 6.819789e-05 ; 0.471994 1.394687e-01 2.025389e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1077 - CG_Lyso_133 CE2_Lyso_138 1 0.000000e+00 1.356656e-05 ; 0.392982 -1.356656e-05 1.036247e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1079 - CG_Lyso_133 CE3_Lyso_138 1 8.137387e-03 5.315034e-05 ; 0.432351 3.114612e-01 5.741025e-01 1.026125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1080 - CG_Lyso_133 CZ3_Lyso_138 1 5.435372e-03 2.194983e-05 ; 0.399056 3.364864e-01 9.339580e-01 2.539200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1082 - CG_Lyso_133 CH2_Lyso_138 1 1.223207e-02 1.258016e-04 ; 0.466335 2.973401e-01 4.362507e-01 7.641450e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1083 - CG_Lyso_133 CA_Lyso_139 1 0.000000e+00 6.924036e-05 ; 0.450156 -6.924036e-05 9.274875e-04 1.855000e-06 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1087 - CG_Lyso_133 CB_Lyso_139 1 6.090439e-03 1.209322e-04 ; 0.520374 7.668234e-02 5.974155e-03 2.499725e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1036 1088 - CG_Lyso_133 CG_Lyso_139 1 0.000000e+00 2.731359e-05 ; 0.416580 -2.731359e-05 9.800000e-07 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1089 - CG_Lyso_133 CD1_Lyso_139 1 0.000000e+00 1.488362e-05 ; 0.396028 -1.488362e-05 5.317650e-04 2.490925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1090 - CG_Lyso_133 CD2_Lyso_139 1 0.000000e+00 1.488362e-05 ; 0.396028 -1.488362e-05 5.317650e-04 2.490925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1091 - CG_Lyso_133 CE1_Lyso_139 1 0.000000e+00 1.723669e-05 ; 0.400902 -1.723669e-05 1.614600e-04 7.247000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1092 - CG_Lyso_133 CE2_Lyso_139 1 0.000000e+00 1.723669e-05 ; 0.400902 -1.723669e-05 1.614600e-04 7.247000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1093 - CG_Lyso_133 CA_Lyso_146 1 0.000000e+00 1.089214e-04 ; 0.467476 -1.089214e-04 1.695500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1149 - CG_Lyso_133 CB_Lyso_146 1 0.000000e+00 4.646787e-05 ; 0.435441 -4.646787e-05 2.395000e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1150 - CG_Lyso_133 CA_Lyso_149 1 0.000000e+00 1.206836e-04 ; 0.471488 -1.206836e-04 5.177500e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1174 - CG_Lyso_133 CB_Lyso_149 1 0.000000e+00 8.920534e-05 ; 0.459761 -8.920534e-05 1.238375e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1175 - CG_Lyso_133 CG1_Lyso_149 1 5.363686e-03 9.543076e-05 ; 0.510941 7.536648e-02 5.823232e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1176 - CG_Lyso_133 C_Lyso_149 1 0.000000e+00 2.195114e-05 ; 0.409061 -2.195114e-05 1.482250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1036 1178 - CG_Lyso_133 N_Lyso_150 1 0.000000e+00 1.089612e-05 ; 0.385868 -1.089612e-05 7.410000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1036 1180 - CG_Lyso_133 CA_Lyso_150 1 2.904027e-02 6.914100e-04 ; 0.536359 3.049338e-01 5.056675e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1181 - CG_Lyso_133 CB_Lyso_150 1 2.694528e-02 5.500444e-04 ; 0.522780 3.299952e-01 8.232071e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1182 - CG_Lyso_133 CG1_Lyso_150 1 7.158380e-03 3.769552e-05 ; 0.417105 3.398441e-01 9.969737e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1036 1183 - CG_Lyso_133 CG2_Lyso_150 1 1.723447e-02 2.668507e-04 ; 0.499243 2.782707e-01 3.010890e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1184 - CG_Lyso_133 CD_Lyso_150 1 5.288313e-03 2.057293e-05 ; 0.396579 3.398429e-01 9.969491e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1185 - CG_Lyso_133 CA_Lyso_153 1 0.000000e+00 7.974150e-05 ; 0.455485 -7.974150e-05 3.216350e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1036 1203 - CG_Lyso_133 CB_Lyso_153 1 1.219563e-02 1.970101e-04 ; 0.502783 1.887383e-01 5.279481e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1036 1204 -CD1_Lyso_133 C_Lyso_133 1 0.000000e+00 2.125673e-05 ; 0.407967 -2.125673e-05 9.419793e-01 9.535574e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1039 -CD1_Lyso_133 O_Lyso_133 1 0.000000e+00 1.636073e-06 ; 0.329471 -1.636073e-06 4.228050e-02 1.930213e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1037 1040 -CD1_Lyso_133 N_Lyso_134 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 1.529826e-02 3.296514e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1037 1041 -CD1_Lyso_133 CA_Lyso_134 1 0.000000e+00 4.338630e-04 ; 0.524541 -4.338630e-04 7.830207e-03 2.751180e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1042 -CD1_Lyso_133 C_Lyso_135 1 0.000000e+00 5.917624e-06 ; 0.366729 -5.917624e-06 6.040000e-06 9.764267e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1053 -CD1_Lyso_133 O_Lyso_135 1 0.000000e+00 2.181176e-06 ; 0.337461 -2.181176e-06 4.594000e-05 1.570166e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1037 1054 -CD1_Lyso_133 N_Lyso_136 1 0.000000e+00 3.716360e-06 ; 0.352785 -3.716360e-06 2.124825e-04 2.219822e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1037 1055 -CD1_Lyso_133 CA_Lyso_136 1 0.000000e+00 5.792850e-05 ; 0.443514 -5.792850e-05 1.787567e-02 1.673705e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1056 -CD1_Lyso_133 CB_Lyso_136 1 0.000000e+00 1.495767e-05 ; 0.396192 -1.495767e-05 3.858033e-02 1.457454e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1037 1057 -CD1_Lyso_133 OG_Lyso_136 1 0.000000e+00 1.980636e-06 ; 0.334760 -1.980636e-06 2.914731e-02 9.139910e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1037 1058 -CD1_Lyso_133 CA_Lyso_138 1 0.000000e+00 3.878366e-05 ; 0.428931 -3.878366e-05 2.036000e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1073 -CD1_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.628645e-06 ; 0.365202 -5.628645e-06 3.805125e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1075 -CD1_Lyso_133 CD2_Lyso_138 1 2.268089e-03 1.499803e-05 ; 0.433240 8.574838e-02 7.125895e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1077 -CD1_Lyso_133 CE2_Lyso_138 1 0.000000e+00 6.552661e-06 ; 0.369858 -6.552661e-06 1.044700e-04 2.500425e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1079 -CD1_Lyso_133 CE3_Lyso_138 1 3.638387e-03 1.418292e-05 ; 0.396713 2.333415e-01 1.256801e-01 1.909025e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1080 -CD1_Lyso_133 CZ2_Lyso_138 1 0.000000e+00 4.866780e-06 ; 0.360803 -4.866780e-06 1.104672e-03 7.011575e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1081 -CD1_Lyso_133 CZ3_Lyso_138 1 4.754507e-03 1.764045e-05 ; 0.393460 3.203624e-01 6.825900e-01 3.046725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1082 -CD1_Lyso_133 CH2_Lyso_138 1 6.581522e-03 3.820085e-05 ; 0.423927 2.834782e-01 3.331750e-01 9.219100e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1083 -CD1_Lyso_133 CA_Lyso_139 1 0.000000e+00 3.911939e-05 ; 0.429239 -3.911939e-05 1.854250e-05 2.225850e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1087 -CD1_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.477280e-05 ; 0.395781 -1.477280e-05 2.079150e-04 4.929525e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1037 1088 -CD1_Lyso_133 CD1_Lyso_139 1 0.000000e+00 7.575043e-06 ; 0.374354 -7.575043e-06 2.499500e-05 3.438375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1090 -CD1_Lyso_133 CD2_Lyso_139 1 0.000000e+00 7.575043e-06 ; 0.374354 -7.575043e-06 2.499500e-05 3.438375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1091 -CD1_Lyso_133 CA_Lyso_149 1 0.000000e+00 2.428293e-05 ; 0.412517 -2.428293e-05 1.155495e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1174 -CD1_Lyso_133 CB_Lyso_149 1 7.225653e-03 1.325834e-04 ; 0.513573 9.844755e-02 9.121877e-03 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1175 -CD1_Lyso_133 CG1_Lyso_149 1 6.874449e-03 5.699374e-05 ; 0.449882 2.072949e-01 7.573602e-02 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1037 1176 -CD1_Lyso_133 C_Lyso_149 1 2.659682e-03 2.119182e-05 ; 0.446913 8.345094e-02 6.814555e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1037 1178 -CD1_Lyso_133 O_Lyso_149 1 0.000000e+00 1.642327e-06 ; 0.329576 -1.642327e-06 7.321375e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1037 1179 -CD1_Lyso_133 N_Lyso_150 1 3.283750e-03 1.913773e-05 ; 0.424216 1.408607e-01 2.080962e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1037 1180 -CD1_Lyso_133 CA_Lyso_150 1 9.134214e-03 6.575881e-05 ; 0.439421 3.171965e-01 6.418361e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1181 -CD1_Lyso_133 CB_Lyso_150 1 1.141167e-02 1.002009e-04 ; 0.454207 3.249130e-01 7.457436e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1182 -CD1_Lyso_133 CG1_Lyso_150 1 3.222418e-03 7.696746e-06 ; 0.365612 3.372848e-01 9.485708e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1037 1183 -CD1_Lyso_133 CG2_Lyso_150 1 8.010951e-03 5.778810e-05 ; 0.439568 2.776322e-01 2.973735e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1037 1184 -CD1_Lyso_133 CD_Lyso_150 1 2.009143e-03 3.014972e-06 ; 0.338360 3.347176e-01 9.023815e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1037 1185 -CD1_Lyso_133 O_Lyso_150 1 0.000000e+00 1.739865e-06 ; 0.331164 -1.739865e-06 4.768500e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1037 1187 -CD1_Lyso_133 CA_Lyso_153 1 1.239008e-02 2.046162e-04 ; 0.504635 1.875634e-01 5.160239e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1037 1203 -CD1_Lyso_133 CB_Lyso_153 1 4.679696e-03 1.867899e-05 ; 0.398281 2.931041e-01 4.017569e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1037 1204 -CD2_Lyso_133 C_Lyso_133 1 0.000000e+00 1.429376e-05 ; 0.394696 -1.429376e-05 1.000000e+00 9.991561e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1039 -CD2_Lyso_133 O_Lyso_133 1 0.000000e+00 7.190668e-06 ; 0.372733 -7.190668e-06 8.999637e-01 2.404047e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1038 1040 -CD2_Lyso_133 N_Lyso_134 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.339672e-03 4.998282e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1038 1041 -CD2_Lyso_133 CA_Lyso_134 1 0.000000e+00 2.063456e-05 ; 0.406958 -2.063456e-05 2.361620e-03 2.767720e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1042 -CD2_Lyso_133 N_Lyso_136 1 0.000000e+00 3.368720e-06 ; 0.349909 -3.368720e-06 3.547950e-04 1.603472e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1038 1055 -CD2_Lyso_133 CA_Lyso_136 1 4.998117e-03 7.519269e-05 ; 0.496853 8.305718e-02 6.548198e-02 1.302273e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1056 -CD2_Lyso_133 CB_Lyso_136 1 3.334034e-03 1.507329e-05 ; 0.406636 1.843623e-01 4.231593e-01 1.173708e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1038 1057 -CD2_Lyso_133 OG_Lyso_136 1 1.175821e-03 2.365843e-06 ; 0.355310 1.460954e-01 1.456664e-01 8.503158e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1038 1058 -CD2_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.486207e-06 ; 0.364423 -5.486207e-06 4.644150e-04 2.151400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1075 -CD2_Lyso_133 CD2_Lyso_138 1 4.374116e-03 3.131308e-05 ; 0.439008 1.527547e-01 2.622465e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1077 -CD2_Lyso_133 CE2_Lyso_138 1 0.000000e+00 4.987690e-06 ; 0.361542 -4.987690e-06 9.327725e-04 2.272500e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1079 -CD2_Lyso_133 CE3_Lyso_138 1 4.748647e-03 1.786620e-05 ; 0.394376 3.155350e-01 6.214307e-01 7.385000e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1080 -CD2_Lyso_133 CZ2_Lyso_138 1 2.400569e-03 1.780146e-05 ; 0.441594 8.093056e-02 6.488628e-03 6.160075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1081 -CD2_Lyso_133 CZ3_Lyso_138 1 3.136575e-03 7.477591e-06 ; 0.365497 3.289196e-01 8.061682e-01 4.762250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1082 -CD2_Lyso_133 CH2_Lyso_138 1 5.132238e-03 2.405801e-05 ; 0.409096 2.737120e-01 2.755476e-01 5.070400e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1083 -CD2_Lyso_133 CA_Lyso_139 1 0.000000e+00 3.789812e-05 ; 0.428106 -3.789812e-05 2.605500e-05 7.503150e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1087 -CD2_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.498538e-05 ; 0.396253 -1.498538e-05 1.840350e-04 3.040025e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1038 1088 -CD2_Lyso_133 CD1_Lyso_139 1 0.000000e+00 7.818117e-06 ; 0.375340 -7.818117e-06 1.779000e-05 5.438675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1090 -CD2_Lyso_133 CD2_Lyso_139 1 0.000000e+00 7.818117e-06 ; 0.375340 -7.818117e-06 1.779000e-05 5.438675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1091 -CD2_Lyso_133 CB_Lyso_149 1 0.000000e+00 2.590726e-05 ; 0.414749 -2.590726e-05 7.350050e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1175 -CD2_Lyso_133 CG1_Lyso_149 1 2.767209e-03 2.277215e-05 ; 0.449325 8.406589e-02 6.896532e-03 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1038 1176 -CD2_Lyso_133 C_Lyso_149 1 0.000000e+00 7.292868e-06 ; 0.373171 -7.292868e-06 3.709250e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1038 1178 -CD2_Lyso_133 N_Lyso_150 1 0.000000e+00 3.545455e-06 ; 0.351403 -3.545455e-06 1.943575e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1038 1180 -CD2_Lyso_133 CA_Lyso_150 1 6.490235e-03 7.808809e-05 ; 0.478690 1.348578e-01 1.851695e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1181 -CD2_Lyso_133 CB_Lyso_150 1 6.381994e-03 7.042908e-05 ; 0.471845 1.445775e-01 2.236932e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1182 -CD2_Lyso_133 CG1_Lyso_150 1 6.313173e-03 3.396736e-05 ; 0.418603 2.933415e-01 4.036158e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1038 1183 -CD2_Lyso_133 CD_Lyso_150 1 3.221764e-03 9.442185e-06 ; 0.378294 2.748241e-01 2.815713e-01 2.969250e-05 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1038 1185 -CD2_Lyso_133 CA_Lyso_153 1 0.000000e+00 4.086046e-05 ; 0.430800 -4.086046e-05 1.141750e-05 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1038 1203 - C_Lyso_133 O_Lyso_134 1 0.000000e+00 1.313412e-05 ; 0.391922 -1.313412e-05 9.858847e-01 8.804199e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1039 1045 - C_Lyso_133 N_Lyso_135 1 0.000000e+00 5.908665e-07 ; 0.302662 -5.908665e-07 9.999994e-01 9.189478e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1039 1046 - C_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.276706e-06 ; 0.349103 -3.276706e-06 9.999942e-01 7.325719e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1039 1047 - C_Lyso_133 CB_Lyso_135 1 0.000000e+00 1.276881e-05 ; 0.391002 -1.276881e-05 6.156745e-01 1.625916e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1048 - C_Lyso_133 CG_Lyso_135 1 0.000000e+00 4.427762e-05 ; 0.433693 -4.427762e-05 2.963634e-02 1.385880e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1049 - C_Lyso_133 CD_Lyso_135 1 0.000000e+00 5.026287e-06 ; 0.361774 -5.026287e-06 2.361475e-04 2.272556e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1050 - C_Lyso_133 C_Lyso_135 1 2.805831e-03 1.179374e-05 ; 0.401728 1.668827e-01 9.644778e-01 3.758061e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1053 - C_Lyso_133 O_Lyso_135 1 0.000000e+00 3.649783e-06 ; 0.352254 -3.649783e-06 1.185210e-02 2.563458e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1039 1054 - C_Lyso_133 N_Lyso_136 1 1.913115e-03 3.661252e-06 ; 0.352356 2.499152e-01 8.792254e-01 6.816492e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1039 1055 - C_Lyso_133 CA_Lyso_136 1 6.396952e-03 4.456184e-05 ; 0.437017 2.295742e-01 9.858754e-01 1.135175e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1039 1056 - C_Lyso_133 CB_Lyso_136 1 3.280287e-03 1.152586e-05 ; 0.389906 2.333944e-01 9.988875e-01 1.067814e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1057 - C_Lyso_133 OG_Lyso_136 1 1.923563e-03 3.626137e-06 ; 0.351471 2.550988e-01 9.856131e-01 6.908620e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1039 1058 - C_Lyso_133 C_Lyso_136 1 0.000000e+00 2.814097e-06 ; 0.344703 -2.814097e-06 7.772200e-04 2.817875e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1059 - C_Lyso_133 O_Lyso_136 1 0.000000e+00 8.903021e-07 ; 0.313181 -8.903021e-07 8.103950e-04 5.302350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1039 1060 - C_Lyso_133 CB_Lyso_138 1 0.000000e+00 1.441340e-05 ; 0.394970 -1.441340e-05 2.925000e-07 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1074 - C_Lyso_133 CE3_Lyso_138 1 6.260768e-03 3.576331e-05 ; 0.422800 2.740044e-01 2.771184e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1080 - C_Lyso_133 CZ3_Lyso_138 1 5.602495e-03 2.612749e-05 ; 0.408745 3.003346e-01 4.624075e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1082 - C_Lyso_133 CH2_Lyso_138 1 0.000000e+00 3.325604e-06 ; 0.349534 -3.325604e-06 2.115200e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1083 - C_Lyso_133 CA_Lyso_139 1 1.390682e-02 2.040050e-04 ; 0.494769 2.370036e-01 1.349563e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1039 1087 - C_Lyso_133 CB_Lyso_139 1 5.670386e-03 2.374977e-05 ; 0.401490 3.384589e-01 9.704770e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1088 - C_Lyso_133 CG_Lyso_139 1 5.560905e-03 2.474543e-05 ; 0.405563 3.124179e-01 5.848827e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1089 - C_Lyso_133 CD1_Lyso_139 1 3.370013e-03 9.976309e-06 ; 0.378928 2.845989e-01 3.405150e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1090 - C_Lyso_133 CD2_Lyso_139 1 3.370013e-03 9.976309e-06 ; 0.378928 2.845989e-01 3.405150e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1091 - C_Lyso_133 CE1_Lyso_139 1 2.894813e-03 1.105956e-05 ; 0.395384 1.894276e-01 5.350723e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1092 - C_Lyso_133 CE2_Lyso_139 1 2.894813e-03 1.105956e-05 ; 0.395384 1.894276e-01 5.350723e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1039 1093 - C_Lyso_133 OH_Lyso_139 1 0.000000e+00 2.195096e-06 ; 0.337640 -2.195096e-06 3.025000e-06 2.496900e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1039 1095 - C_Lyso_133 CB_Lyso_150 1 9.693192e-03 1.395352e-04 ; 0.493215 1.683409e-01 3.550875e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1039 1182 - C_Lyso_133 CG1_Lyso_150 1 8.019885e-03 4.839528e-05 ; 0.426683 3.322563e-01 8.602100e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1039 1183 - C_Lyso_133 CG2_Lyso_150 1 3.916058e-03 3.233232e-05 ; 0.449571 1.185772e-01 1.349211e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1039 1184 - C_Lyso_133 CD_Lyso_150 1 2.092902e-03 3.301729e-06 ; 0.341192 3.316624e-01 8.503333e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1039 1185 - O_Lyso_133 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1040 - O_Lyso_133 CB_Lyso_134 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999936e-01 9.991137e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1040 1043 - O_Lyso_133 C_Lyso_134 1 0.000000e+00 7.066460e-07 ; 0.307209 -7.066460e-07 9.999991e-01 9.856806e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1044 - O_Lyso_133 O_Lyso_134 1 0.000000e+00 1.082530e-05 ; 0.385659 -1.082530e-05 9.999936e-01 8.819956e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1040 1045 - O_Lyso_133 N_Lyso_135 1 0.000000e+00 7.107811e-07 ; 0.307358 -7.107811e-07 9.999672e-01 5.895633e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1040 1046 - O_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.025925e-06 ; 0.346794 -3.025925e-06 9.995028e-01 4.500230e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1040 1047 - O_Lyso_133 CB_Lyso_135 1 0.000000e+00 3.523156e-05 ; 0.425511 -3.523156e-05 2.101560e-02 1.661586e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1048 - O_Lyso_133 CG_Lyso_135 1 0.000000e+00 3.574870e-06 ; 0.351645 -3.574870e-06 8.461200e-04 1.671820e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1049 - O_Lyso_133 C_Lyso_135 1 1.294303e-03 2.272575e-06 ; 0.347334 1.842866e-01 9.315410e-01 2.587602e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1053 - O_Lyso_133 O_Lyso_135 1 1.244168e-03 4.063704e-06 ; 0.385189 9.523047e-02 4.864392e-01 7.634931e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1040 1054 - O_Lyso_133 N_Lyso_136 1 3.487180e-04 1.365519e-07 ; 0.270481 2.226337e-01 9.741066e-01 1.283690e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1040 1055 - O_Lyso_133 CA_Lyso_136 1 1.346066e-03 2.123366e-06 ; 0.341187 2.133280e-01 9.993636e-01 1.578208e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1040 1056 - O_Lyso_133 CB_Lyso_136 1 5.451928e-04 3.349263e-07 ; 0.291564 2.218661e-01 9.998986e-01 1.337495e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1057 - O_Lyso_133 OG_Lyso_136 1 1.838523e-04 3.660597e-08 ; 0.241646 2.308481e-01 9.895669e-01 1.111547e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1040 1058 - O_Lyso_133 C_Lyso_136 1 2.563806e-03 7.765657e-06 ; 0.380378 2.116079e-01 8.236186e-02 1.076385e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1059 - O_Lyso_133 O_Lyso_136 1 1.917012e-03 4.296330e-06 ; 0.361753 2.138415e-01 4.997310e-01 7.813393e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1040 1060 - O_Lyso_133 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1071 - O_Lyso_133 CA_Lyso_138 1 0.000000e+00 6.841966e-06 ; 0.371192 -6.841966e-06 1.862750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1040 1073 - O_Lyso_133 CB_Lyso_138 1 0.000000e+00 2.656792e-06 ; 0.343055 -2.656792e-06 1.642075e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1074 - O_Lyso_133 CD2_Lyso_138 1 0.000000e+00 1.387167e-06 ; 0.324971 -1.387167e-06 1.525750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1077 - O_Lyso_133 CE3_Lyso_138 1 2.410767e-03 4.549552e-06 ; 0.351535 3.193609e-01 6.694262e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1080 - O_Lyso_133 CZ3_Lyso_138 1 2.155973e-03 3.820903e-06 ; 0.347873 3.041309e-01 4.978338e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1082 - O_Lyso_133 CH2_Lyso_138 1 0.000000e+00 1.043542e-06 ; 0.317353 -1.043542e-06 2.380225e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1083 - O_Lyso_133 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1085 - O_Lyso_133 N_Lyso_139 1 8.114199e-04 2.293561e-06 ; 0.376020 7.176639e-02 5.429517e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1040 1086 - O_Lyso_133 CA_Lyso_139 1 7.829381e-03 4.722677e-05 ; 0.426655 3.244940e-01 7.396929e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1040 1087 - O_Lyso_133 CB_Lyso_139 1 1.249210e-03 1.148978e-06 ; 0.311850 3.395467e-01 9.912232e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1088 - O_Lyso_133 CG_Lyso_139 1 2.250385e-03 3.989204e-06 ; 0.347887 3.173710e-01 6.440177e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1089 - O_Lyso_133 CD1_Lyso_139 1 1.343610e-03 1.663245e-06 ; 0.327678 2.713504e-01 2.631798e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1090 - O_Lyso_133 CD2_Lyso_139 1 1.343610e-03 1.663245e-06 ; 0.327678 2.713504e-01 2.631798e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1091 - O_Lyso_133 CE1_Lyso_139 1 1.201263e-03 3.112787e-06 ; 0.370611 1.158956e-01 1.280659e-02 1.401550e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1092 - O_Lyso_133 CE2_Lyso_139 1 1.201263e-03 3.112787e-06 ; 0.370611 1.158956e-01 1.280659e-02 1.401550e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1093 - O_Lyso_133 CZ_Lyso_139 1 0.000000e+00 1.278104e-06 ; 0.322761 -1.278104e-06 3.649000e-05 4.767875e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1040 1094 - O_Lyso_133 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1097 - O_Lyso_133 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1102 - O_Lyso_133 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1105 - O_Lyso_133 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1111 - O_Lyso_133 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1114 - O_Lyso_133 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1121 - O_Lyso_133 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1128 - O_Lyso_133 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1133 - O_Lyso_133 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1136 - O_Lyso_133 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1147 - O_Lyso_133 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1152 - O_Lyso_133 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1161 - O_Lyso_133 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1172 - O_Lyso_133 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1179 - O_Lyso_133 CB_Lyso_150 1 0.000000e+00 7.536376e-06 ; 0.374194 -7.536376e-06 6.167500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1040 1182 - O_Lyso_133 CG1_Lyso_150 1 3.879820e-03 2.012332e-05 ; 0.416052 1.870094e-01 5.104947e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1040 1183 - O_Lyso_133 CD_Lyso_150 1 2.635948e-03 5.514515e-06 ; 0.357625 3.149969e-01 6.149619e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1040 1185 - O_Lyso_133 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1187 - O_Lyso_133 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1194 - O_Lyso_133 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1201 - O_Lyso_133 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1206 - O_Lyso_133 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1217 - O_Lyso_133 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1224 - O_Lyso_133 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1228 - O_Lyso_133 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1235 - O_Lyso_133 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1249 - O_Lyso_133 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1040 1254 - O_Lyso_133 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1040 1255 - O_Lyso_133 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1257 - O_Lyso_133 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1262 - O_Lyso_133 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1040 1274 - O_Lyso_133 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1040 1283 - O_Lyso_133 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1040 1284 - N_Lyso_134 CA_Lyso_135 1 0.000000e+00 4.217809e-06 ; 0.356525 -4.217809e-06 1.000000e+00 9.999102e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1041 1047 - N_Lyso_134 CB_Lyso_135 1 0.000000e+00 5.893106e-06 ; 0.366602 -5.893106e-06 4.897185e-01 2.119720e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1048 - N_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.342898e-05 ; 0.392648 -1.342898e-05 6.735662e-02 1.137639e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1049 - N_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.272168e-06 ; 0.356906 -4.272168e-06 1.614300e-03 4.716005e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1050 - N_Lyso_134 CE_Lyso_135 1 0.000000e+00 5.106949e-06 ; 0.362254 -5.106949e-06 1.025825e-04 1.295975e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1051 - N_Lyso_134 C_Lyso_135 1 1.637969e-03 8.075031e-06 ; 0.412547 8.306287e-02 2.097366e-01 4.170676e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1053 - N_Lyso_134 O_Lyso_135 1 0.000000e+00 5.117840e-07 ; 0.299059 -5.117840e-07 2.266000e-05 1.625713e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1041 1054 - N_Lyso_134 N_Lyso_136 1 2.860428e-03 9.917694e-06 ; 0.389042 2.062488e-01 2.645553e-01 4.794472e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1041 1055 - N_Lyso_134 CA_Lyso_136 1 8.037766e-03 9.277680e-05 ; 0.475391 1.740890e-01 6.122333e-02 2.073630e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1041 1056 - N_Lyso_134 CB_Lyso_136 1 5.062290e-03 3.991742e-05 ; 0.446138 1.604987e-01 3.518930e-02 1.552370e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1057 - N_Lyso_134 CE3_Lyso_138 1 0.000000e+00 2.646006e-06 ; 0.342938 -2.646006e-06 9.170000e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1080 - N_Lyso_134 CA_Lyso_139 1 0.000000e+00 9.627947e-06 ; 0.381910 -9.627947e-06 2.241400e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1041 1087 - N_Lyso_134 CB_Lyso_139 1 6.411861e-03 3.071345e-05 ; 0.410573 3.346413e-01 9.010441e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1088 - N_Lyso_134 CG_Lyso_139 1 4.254609e-03 1.401621e-05 ; 0.385740 3.228707e-01 7.167092e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1089 - N_Lyso_134 CD1_Lyso_139 1 2.730671e-03 6.188461e-06 ; 0.362426 3.012285e-01 4.705154e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1090 - N_Lyso_134 CD2_Lyso_139 1 2.730671e-03 6.188461e-06 ; 0.362426 3.012285e-01 4.705154e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1091 - N_Lyso_134 CE1_Lyso_139 1 2.585190e-03 6.604868e-06 ; 0.369739 2.529653e-01 1.840729e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1092 - N_Lyso_134 CE2_Lyso_139 1 2.585190e-03 6.604868e-06 ; 0.369739 2.529653e-01 1.840729e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1093 - N_Lyso_134 CZ_Lyso_139 1 2.789400e-03 1.043928e-05 ; 0.394028 1.863336e-01 5.038296e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1041 1094 - N_Lyso_134 OH_Lyso_139 1 0.000000e+00 9.168519e-07 ; 0.313948 -9.168519e-07 1.066400e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1041 1095 - N_Lyso_134 CB_Lyso_150 1 7.386621e-03 7.834457e-05 ; 0.468735 1.741096e-01 3.972391e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1041 1182 - N_Lyso_134 CG1_Lyso_150 1 6.746952e-03 3.578425e-05 ; 0.417603 3.180265e-01 6.522786e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1041 1183 - N_Lyso_134 CG2_Lyso_150 1 4.170533e-03 2.324019e-05 ; 0.421057 1.871042e-01 5.114359e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1041 1184 - N_Lyso_134 CD_Lyso_150 1 1.430973e-03 1.571345e-06 ; 0.321198 3.257851e-01 7.584993e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1041 1185 - CA_Lyso_134 CB_Lyso_135 1 0.000000e+00 5.346074e-05 ; 0.440558 -5.346074e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1048 - CA_Lyso_134 CG_Lyso_135 1 0.000000e+00 4.598460e-05 ; 0.435062 -4.598460e-05 8.584151e-01 8.693017e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1049 - CA_Lyso_134 CD_Lyso_135 1 0.000000e+00 3.323808e-05 ; 0.423451 -3.323808e-05 2.313043e-01 3.076923e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1050 - CA_Lyso_134 CE_Lyso_135 1 0.000000e+00 3.402254e-05 ; 0.424275 -3.402254e-05 5.570296e-02 7.293013e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1051 - CA_Lyso_134 NZ_Lyso_135 1 0.000000e+00 4.748354e-05 ; 0.436226 -4.748354e-05 1.067152e-02 3.352220e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1042 1052 - CA_Lyso_134 C_Lyso_135 1 0.000000e+00 1.241002e-05 ; 0.390075 -1.241002e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1053 - CA_Lyso_134 O_Lyso_135 1 0.000000e+00 8.041995e-05 ; 0.455806 -8.041995e-05 9.301625e-03 6.497670e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1042 1054 - CA_Lyso_134 N_Lyso_136 1 0.000000e+00 3.238106e-06 ; 0.348758 -3.238106e-06 9.998619e-01 5.014466e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1042 1055 - CA_Lyso_134 CA_Lyso_136 1 0.000000e+00 2.821151e-05 ; 0.417704 -2.821151e-05 9.998542e-01 4.777265e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1042 1056 - CA_Lyso_134 CB_Lyso_136 1 5.483485e-03 7.508214e-05 ; 0.489118 1.001190e-01 9.912695e-01 1.414765e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1057 - CA_Lyso_134 OG_Lyso_136 1 3.438577e-03 2.044647e-05 ; 0.425638 1.445703e-01 8.259222e-01 4.966378e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1042 1058 - CA_Lyso_134 C_Lyso_136 1 0.000000e+00 5.840066e-05 ; 0.443814 -5.840066e-05 9.130910e-03 2.342535e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1059 - CA_Lyso_134 O_Lyso_136 1 0.000000e+00 1.646316e-05 ; 0.399371 -1.646316e-05 2.049942e-02 3.826652e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1042 1060 - CA_Lyso_134 CE3_Lyso_138 1 7.842315e-03 1.111653e-04 ; 0.491950 1.383119e-01 1.980338e-02 8.844475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1080 - CA_Lyso_134 CZ3_Lyso_138 1 8.924268e-03 1.166588e-04 ; 0.485353 1.706742e-01 6.033557e-02 2.183867e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1082 - CA_Lyso_134 CH2_Lyso_138 1 0.000000e+00 2.300437e-05 ; 0.410662 -2.300437e-05 1.538500e-05 2.379967e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1083 - CA_Lyso_134 CA_Lyso_139 1 1.728529e-02 2.196949e-04 ; 0.483085 3.399956e-01 9.999136e-01 5.642500e-06 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1042 1087 - CA_Lyso_134 CB_Lyso_139 1 2.244821e-03 3.705313e-06 ; 0.343775 3.399998e-01 9.999961e-01 7.646775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1088 - CA_Lyso_134 CG_Lyso_139 1 1.167364e-03 1.002014e-06 ; 0.308279 3.399999e-01 9.999984e-01 4.929025e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1089 - CA_Lyso_134 CD1_Lyso_139 1 1.328604e-03 1.297963e-06 ; 0.315000 3.399921e-01 9.998467e-01 5.515325e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1090 - CA_Lyso_134 CD2_Lyso_139 1 1.328604e-03 1.297963e-06 ; 0.315000 3.399921e-01 9.998467e-01 5.515325e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1091 - CA_Lyso_134 CE1_Lyso_139 1 2.304874e-03 3.938214e-06 ; 0.345760 3.372370e-01 9.988080e-01 1.417450e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1092 - CA_Lyso_134 CE2_Lyso_139 1 2.304874e-03 3.938214e-06 ; 0.345760 3.372370e-01 9.988080e-01 1.417450e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1093 - CA_Lyso_134 CZ_Lyso_139 1 3.221352e-03 7.767496e-06 ; 0.366191 3.339915e-01 9.989545e-01 1.510012e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1094 - CA_Lyso_134 OH_Lyso_139 1 6.892755e-03 4.241112e-05 ; 0.428070 2.800566e-01 5.211281e-01 2.248330e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1042 1095 - CA_Lyso_134 C_Lyso_139 1 0.000000e+00 1.334020e-05 ; 0.392431 -1.334020e-05 1.162147e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1096 - CA_Lyso_134 CG_Lyso_140 1 0.000000e+00 1.599981e-05 ; 0.398422 -1.599981e-05 3.021125e-04 2.290975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1042 1101 - CA_Lyso_134 OD1_Lyso_140 1 0.000000e+00 6.912943e-06 ; 0.371511 -6.912943e-06 1.663750e-05 2.499825e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1042 1102 - CA_Lyso_134 ND2_Lyso_140 1 3.796416e-03 4.024151e-05 ; 0.468688 8.953919e-02 7.671017e-03 5.562650e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1042 1103 - CA_Lyso_134 CB_Lyso_146 1 0.000000e+00 2.862697e-05 ; 0.418213 -2.862697e-05 3.446025e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1042 1150 - CA_Lyso_134 CE_Lyso_147 1 0.000000e+00 4.763364e-05 ; 0.436341 -4.763364e-05 5.022000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1158 - CA_Lyso_134 CA_Lyso_150 1 0.000000e+00 1.008298e-04 ; 0.464479 -1.008298e-04 3.834500e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1042 1181 - CA_Lyso_134 CB_Lyso_150 1 3.228449e-02 8.528587e-04 ; 0.545733 3.055279e-01 5.115435e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1042 1182 - CA_Lyso_134 CG1_Lyso_150 1 1.618262e-02 1.963549e-04 ; 0.479364 3.334232e-01 8.799524e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1042 1183 - CA_Lyso_134 CG2_Lyso_150 1 1.633447e-02 2.432146e-04 ; 0.495999 2.742588e-01 2.784928e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1042 1184 - CA_Lyso_134 CD_Lyso_150 1 2.926550e-03 6.550341e-06 ; 0.361675 3.268797e-01 7.748163e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1042 1185 - CB_Lyso_134 CA_Lyso_135 1 0.000000e+00 4.006454e-05 ; 0.430094 -4.006454e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1043 1047 - CB_Lyso_134 CB_Lyso_135 1 0.000000e+00 1.993769e-05 ; 0.405795 -1.993769e-05 5.292147e-01 4.754603e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1048 - CB_Lyso_134 CG_Lyso_135 1 0.000000e+00 2.985857e-05 ; 0.419684 -2.985857e-05 5.722123e-01 1.548029e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1049 - CB_Lyso_134 CD_Lyso_135 1 0.000000e+00 9.062553e-06 ; 0.379989 -9.062553e-06 7.928069e-02 2.473533e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1050 - CB_Lyso_134 CE_Lyso_135 1 0.000000e+00 8.086870e-06 ; 0.376399 -8.086870e-06 3.022391e-02 1.179920e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1051 - CB_Lyso_134 NZ_Lyso_135 1 0.000000e+00 2.243177e-05 ; 0.409800 -2.243177e-05 1.407761e-02 9.250360e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1043 1052 - CB_Lyso_134 C_Lyso_135 1 0.000000e+00 1.023235e-05 ; 0.383853 -1.023235e-05 5.950000e-07 5.205912e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1053 - CB_Lyso_134 OG_Lyso_136 1 0.000000e+00 3.876004e-06 ; 0.354023 -3.876004e-06 1.366250e-05 3.625470e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1043 1058 - CB_Lyso_134 CZ3_Lyso_138 1 0.000000e+00 8.690506e-06 ; 0.378664 -8.690506e-06 1.727000e-05 4.424055e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1082 - CB_Lyso_134 CA_Lyso_139 1 1.593667e-02 3.152971e-04 ; 0.520060 2.013794e-01 6.750658e-02 2.500800e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1043 1087 - CB_Lyso_134 CB_Lyso_139 1 8.039067e-03 4.764604e-05 ; 0.425406 3.390974e-01 9.826021e-01 8.128400e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1088 - CB_Lyso_134 CG_Lyso_139 1 2.458029e-03 4.443285e-06 ; 0.349022 3.399460e-01 9.989498e-01 1.000452e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1089 - CB_Lyso_134 CD1_Lyso_139 1 1.936125e-03 2.758149e-06 ; 0.335439 3.397730e-01 9.955951e-01 1.135022e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1090 - CB_Lyso_134 CD2_Lyso_139 1 1.936125e-03 2.758149e-06 ; 0.335439 3.397730e-01 9.955951e-01 1.135022e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1091 - CB_Lyso_134 CE1_Lyso_139 1 1.451304e-03 1.655926e-06 ; 0.323256 3.179917e-01 9.958523e-01 2.054697e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1092 - CB_Lyso_134 CE2_Lyso_139 1 1.451304e-03 1.655926e-06 ; 0.323256 3.179917e-01 9.958523e-01 2.054697e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1093 - CB_Lyso_134 CZ_Lyso_139 1 1.354501e-03 1.552233e-06 ; 0.323492 2.954892e-01 9.981916e-01 3.190077e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1043 1094 - CB_Lyso_134 OH_Lyso_139 1 2.217711e-03 4.508455e-06 ; 0.355921 2.727232e-01 8.711765e-01 4.334640e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1043 1095 - CB_Lyso_134 ND2_Lyso_140 1 0.000000e+00 9.399638e-06 ; 0.381147 -9.399638e-06 1.935000e-06 1.103675e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1043 1103 - CB_Lyso_134 CD_Lyso_147 1 0.000000e+00 1.552291e-05 ; 0.397418 -1.552291e-05 1.351825e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1157 - CB_Lyso_134 CE_Lyso_147 1 0.000000e+00 1.545991e-05 ; 0.397284 -1.545991e-05 1.401600e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1158 - CB_Lyso_134 NZ_Lyso_147 1 0.000000e+00 6.048438e-06 ; 0.367398 -6.048438e-06 2.106775e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1043 1159 - CB_Lyso_134 CA_Lyso_150 1 0.000000e+00 4.239213e-05 ; 0.432123 -4.239213e-05 7.452500e-06 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1043 1181 - CB_Lyso_134 CB_Lyso_150 1 1.576803e-02 2.434948e-04 ; 0.499021 2.552731e-01 1.925217e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1043 1182 - CB_Lyso_134 CG1_Lyso_150 1 1.039934e-02 9.470550e-05 ; 0.456978 2.854805e-01 3.464027e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1043 1183 - CB_Lyso_134 CG2_Lyso_150 1 7.647766e-03 5.519572e-05 ; 0.439604 2.649133e-01 2.322154e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1043 1184 - CB_Lyso_134 CD_Lyso_150 1 3.311608e-03 8.497053e-06 ; 0.370003 3.226632e-01 7.138229e-01 0.000000e+00 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1043 1185 - CB_Lyso_134 NH1_Lyso_154 1 0.000000e+00 4.114026e-06 ; 0.355786 -4.114026e-06 4.936500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1043 1214 - CB_Lyso_134 NH2_Lyso_154 1 0.000000e+00 4.114026e-06 ; 0.355786 -4.114026e-06 4.936500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1043 1215 - C_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.008009e-05 ; 0.383373 -1.008009e-05 9.999872e-01 9.995694e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1044 1049 - C_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.344816e-06 ; 0.357408 -4.344816e-06 4.119948e-01 4.306504e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1044 1050 - C_Lyso_134 CE_Lyso_135 1 0.000000e+00 1.550468e-06 ; 0.327999 -1.550468e-06 1.037308e-01 8.312757e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1044 1051 - C_Lyso_134 NZ_Lyso_135 1 0.000000e+00 4.627302e-06 ; 0.359289 -4.627302e-06 1.248914e-02 1.669592e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1044 1052 - C_Lyso_134 O_Lyso_135 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.619373e-01 8.848839e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1044 1054 - C_Lyso_134 N_Lyso_136 1 0.000000e+00 6.753689e-07 ; 0.306052 -6.753689e-07 9.999891e-01 9.480802e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1044 1055 - C_Lyso_134 CA_Lyso_136 1 0.000000e+00 5.291341e-06 ; 0.363327 -5.291341e-06 9.998980e-01 7.697628e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1044 1056 - C_Lyso_134 CB_Lyso_136 1 2.098781e-03 1.357375e-05 ; 0.431640 8.112868e-02 8.638359e-01 1.783601e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1044 1057 - C_Lyso_134 OG_Lyso_136 1 1.081574e-03 3.203024e-06 ; 0.378952 9.130459e-02 3.277141e-01 5.551698e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1044 1058 - C_Lyso_134 C_Lyso_136 1 0.000000e+00 4.199410e-06 ; 0.356396 -4.199410e-06 5.210076e-02 3.132948e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1059 - C_Lyso_134 O_Lyso_136 1 0.000000e+00 2.725174e-06 ; 0.343782 -2.725174e-06 6.338572e-02 3.197868e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1044 1060 - C_Lyso_134 CA_Lyso_139 1 1.658991e-02 2.152930e-04 ; 0.484765 3.195935e-01 6.724605e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1044 1087 - C_Lyso_134 CB_Lyso_139 1 2.742836e-03 5.531763e-06 ; 0.355449 3.399979e-01 9.999584e-01 1.470450e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1044 1088 - C_Lyso_134 CG_Lyso_139 1 2.439492e-03 4.376116e-06 ; 0.348577 3.399774e-01 9.995614e-01 7.960000e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1089 - C_Lyso_134 CD1_Lyso_139 1 2.665100e-03 5.278076e-06 ; 0.354373 3.364274e-01 9.328871e-01 1.057250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1090 - C_Lyso_134 CD2_Lyso_139 1 2.665100e-03 5.278076e-06 ; 0.354373 3.364274e-01 9.328871e-01 1.057250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1091 - C_Lyso_134 CE1_Lyso_139 1 4.672489e-03 1.758014e-05 ; 0.394378 3.104661e-01 5.631000e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1092 - C_Lyso_134 CE2_Lyso_139 1 4.672489e-03 1.758014e-05 ; 0.394378 3.104661e-01 5.631000e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1093 - C_Lyso_134 CZ_Lyso_139 1 5.806633e-03 3.130946e-05 ; 0.418754 2.692236e-01 2.525178e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1094 - C_Lyso_134 OH_Lyso_139 1 0.000000e+00 1.504110e-06 ; 0.327170 -1.504110e-06 1.652400e-04 7.570000e-06 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1044 1095 - C_Lyso_134 CG_Lyso_140 1 0.000000e+00 2.833067e-06 ; 0.344896 -2.833067e-06 7.406000e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1044 1101 - C_Lyso_134 OD1_Lyso_140 1 0.000000e+00 1.207074e-06 ; 0.321226 -1.207074e-06 6.438750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1044 1102 - C_Lyso_134 ND2_Lyso_140 1 1.912531e-03 6.311050e-06 ; 0.385847 1.448957e-01 2.250815e-02 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1044 1103 - C_Lyso_134 CD_Lyso_150 1 5.808890e-03 5.100592e-05 ; 0.454208 1.653887e-01 3.352767e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1044 1185 - O_Lyso_134 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1045 - O_Lyso_134 CB_Lyso_135 1 0.000000e+00 2.744601e-05 ; 0.416748 -2.744601e-05 1.000000e+00 9.998627e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1048 - O_Lyso_134 CG_Lyso_135 1 0.000000e+00 7.106950e-06 ; 0.372369 -7.106950e-06 7.635104e-01 6.526864e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1049 - O_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.996477e-06 ; 0.361595 -4.996477e-06 1.984788e-01 1.582569e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1050 - O_Lyso_134 CE_Lyso_135 1 0.000000e+00 8.369879e-07 ; 0.311573 -8.369879e-07 3.646271e-02 3.859183e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1051 - O_Lyso_134 NZ_Lyso_135 1 0.000000e+00 5.115924e-06 ; 0.362307 -5.115924e-06 8.725492e-03 8.377308e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1045 1052 - O_Lyso_134 C_Lyso_135 1 0.000000e+00 1.783776e-06 ; 0.331852 -1.783776e-06 1.000000e+00 9.798691e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1053 - O_Lyso_134 O_Lyso_135 1 0.000000e+00 5.475707e-05 ; 0.441438 -5.475707e-05 9.706317e-01 8.615346e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1045 1054 - O_Lyso_134 N_Lyso_136 1 0.000000e+00 5.107326e-07 ; 0.299008 -5.107326e-07 9.937461e-01 6.094766e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1045 1055 - O_Lyso_134 CA_Lyso_136 1 0.000000e+00 4.774948e-06 ; 0.360231 -4.774948e-06 9.271409e-01 4.615188e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1045 1056 - O_Lyso_134 CB_Lyso_136 1 0.000000e+00 9.921621e-06 ; 0.382868 -9.921621e-06 1.888380e-01 1.704910e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1057 - O_Lyso_134 OG_Lyso_136 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 5.859605e-02 8.310129e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1045 1058 - O_Lyso_134 C_Lyso_136 1 1.350602e-03 4.640703e-06 ; 0.388457 9.826781e-02 1.053743e-01 1.559053e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1059 - O_Lyso_134 O_Lyso_136 1 1.045332e-03 2.069252e-06 ; 0.354345 1.320186e-01 9.394587e-01 7.210700e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1045 1060 - O_Lyso_134 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1071 - O_Lyso_134 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1085 - O_Lyso_134 CA_Lyso_139 1 8.213000e-03 5.367273e-05 ; 0.432390 3.141883e-01 6.053678e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1045 1087 - O_Lyso_134 CB_Lyso_139 1 1.058021e-03 8.238888e-07 ; 0.303316 3.396723e-01 9.936480e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1088 - O_Lyso_134 CG_Lyso_139 1 1.001425e-03 7.379226e-07 ; 0.300538 3.397550e-01 9.952469e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1089 - O_Lyso_134 CD1_Lyso_139 1 6.572651e-04 3.314123e-07 ; 0.282123 3.258762e-01 7.598430e-01 8.705000e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1090 - O_Lyso_134 CD2_Lyso_139 1 6.572651e-04 3.314123e-07 ; 0.282123 3.258762e-01 7.598430e-01 8.705000e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1091 - O_Lyso_134 CE1_Lyso_139 1 1.325205e-03 1.455590e-06 ; 0.321213 3.016250e-01 4.741574e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1092 - O_Lyso_134 CE2_Lyso_139 1 1.325205e-03 1.455590e-06 ; 0.321213 3.016250e-01 4.741574e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1093 - O_Lyso_134 CZ_Lyso_139 1 2.282582e-03 5.350553e-06 ; 0.364470 2.434411e-01 1.529531e-01 1.492500e-06 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1094 - O_Lyso_134 OH_Lyso_139 1 0.000000e+00 3.980218e-07 ; 0.292859 -3.980218e-07 7.164575e-04 4.999950e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1045 1095 - O_Lyso_134 C_Lyso_139 1 0.000000e+00 1.183930e-06 ; 0.320709 -1.183930e-06 7.747500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1096 - O_Lyso_134 O_Lyso_139 1 0.000000e+00 3.030076e-06 ; 0.346834 -3.030076e-06 1.258657e-03 5.002200e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1045 1097 - O_Lyso_134 N_Lyso_140 1 0.000000e+00 7.871019e-07 ; 0.309982 -7.871019e-07 1.954500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1045 1098 - O_Lyso_134 CA_Lyso_140 1 0.000000e+00 5.998896e-06 ; 0.367146 -5.998896e-06 7.128000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1045 1099 - O_Lyso_134 CB_Lyso_140 1 0.000000e+00 3.083978e-06 ; 0.347344 -3.083978e-06 4.044500e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1045 1100 - O_Lyso_134 CG_Lyso_140 1 7.052608e-04 1.301857e-06 ; 0.350243 9.551600e-02 8.616427e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1045 1101 - O_Lyso_134 OD1_Lyso_140 1 2.552115e-03 7.041225e-06 ; 0.374505 2.312557e-01 1.206846e-01 4.997800e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1045 1102 - O_Lyso_134 ND2_Lyso_140 1 4.803597e-04 2.522139e-07 ; 0.284032 2.287200e-01 1.148782e-01 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1045 1103 - O_Lyso_134 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1105 - O_Lyso_134 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1111 - O_Lyso_134 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1114 - O_Lyso_134 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1121 - O_Lyso_134 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1128 - O_Lyso_134 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1133 - O_Lyso_134 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1136 - O_Lyso_134 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1147 - O_Lyso_134 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1152 - O_Lyso_134 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1161 - O_Lyso_134 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1172 - O_Lyso_134 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1179 - O_Lyso_134 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1187 - O_Lyso_134 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1194 - O_Lyso_134 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1201 - O_Lyso_134 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1206 - O_Lyso_134 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1217 - O_Lyso_134 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1224 - O_Lyso_134 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1228 - O_Lyso_134 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1235 - O_Lyso_134 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1249 - O_Lyso_134 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1045 1254 - O_Lyso_134 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1045 1255 - O_Lyso_134 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1257 - O_Lyso_134 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1262 - O_Lyso_134 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1045 1274 - O_Lyso_134 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1045 1283 - O_Lyso_134 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1045 1284 - N_Lyso_135 CD_Lyso_135 1 0.000000e+00 3.823643e-06 ; 0.353622 -3.823643e-06 9.867552e-01 9.478668e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1046 1050 - N_Lyso_135 CE_Lyso_135 1 0.000000e+00 1.473902e-06 ; 0.326617 -1.473902e-06 2.657502e-01 2.785468e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1046 1051 - N_Lyso_135 NZ_Lyso_135 1 0.000000e+00 9.694714e-06 ; 0.382130 -9.694714e-06 7.643890e-03 3.736102e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1046 1052 - N_Lyso_135 CA_Lyso_136 1 0.000000e+00 5.003048e-06 ; 0.361634 -5.003048e-06 1.000000e+00 9.999795e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1046 1056 - N_Lyso_135 CB_Lyso_136 1 1.458461e-03 7.488669e-06 ; 0.415354 7.101090e-02 9.312385e-01 2.340843e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1046 1057 - N_Lyso_135 OG_Lyso_136 1 0.000000e+00 8.922997e-07 ; 0.313239 -8.922997e-07 4.935636e-02 3.117398e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1046 1058 - N_Lyso_135 C_Lyso_136 1 0.000000e+00 8.413661e-07 ; 0.311709 -8.413661e-07 1.937112e-03 5.180826e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1059 - N_Lyso_135 O_Lyso_136 1 0.000000e+00 3.335000e-07 ; 0.288575 -3.335000e-07 5.350825e-04 2.854266e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1046 1060 - N_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.353622e-05 ; 0.392909 -1.353622e-05 7.397500e-06 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1046 1087 - N_Lyso_135 CB_Lyso_139 1 8.224935e-03 5.585480e-05 ; 0.435166 3.027920e-01 4.850405e-01 2.501650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1046 1088 - N_Lyso_135 CG_Lyso_139 1 2.105179e-03 9.658958e-06 ; 0.407637 1.147064e-01 1.251385e-02 2.108850e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1089 - N_Lyso_135 CD1_Lyso_139 1 1.432051e-03 6.323996e-06 ; 0.405047 8.107095e-02 6.506365e-03 9.806250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1090 - N_Lyso_135 CD2_Lyso_139 1 1.432051e-03 6.323996e-06 ; 0.405047 8.107095e-02 6.506365e-03 9.806250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1091 - N_Lyso_135 CE1_Lyso_139 1 0.000000e+00 2.015022e-06 ; 0.335241 -2.015022e-06 1.457725e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1092 - N_Lyso_135 CE2_Lyso_139 1 0.000000e+00 2.015022e-06 ; 0.335241 -2.015022e-06 1.457725e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1046 1093 - CA_Lyso_135 CE_Lyso_135 1 0.000000e+00 1.360998e-05 ; 0.393086 -1.360998e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1047 1051 - CA_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.672231e-05 ; 0.415821 -2.672231e-05 3.726556e-01 6.202713e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1047 1052 - CA_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.587124e-05 ; 0.414701 -2.587124e-05 9.999974e-01 9.999822e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1047 1057 - CA_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.181243e-05 ; 0.388474 -1.181243e-05 7.169925e-01 6.523576e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1047 1058 - CA_Lyso_135 C_Lyso_136 1 0.000000e+00 2.118867e-05 ; 0.407858 -2.118867e-05 9.999944e-01 9.999939e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1047 1059 - CA_Lyso_135 O_Lyso_136 1 0.000000e+00 7.953917e-06 ; 0.375879 -7.953917e-06 9.277705e-01 7.564856e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1047 1060 - CA_Lyso_135 N_Lyso_137 1 0.000000e+00 7.249915e-06 ; 0.372988 -7.249915e-06 3.350385e-03 4.044434e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1047 1061 - CA_Lyso_135 CA_Lyso_137 1 0.000000e+00 5.158525e-05 ; 0.439249 -5.158525e-05 4.242110e-03 3.941481e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1047 1062 - CA_Lyso_135 CZ_Lyso_137 1 0.000000e+00 8.776487e-06 ; 0.378975 -8.776487e-06 2.476600e-04 1.027835e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1047 1067 - CA_Lyso_135 NH1_Lyso_137 1 0.000000e+00 4.480331e-06 ; 0.358324 -4.480331e-06 8.581225e-04 9.150797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1047 1068 - CA_Lyso_135 NH2_Lyso_137 1 0.000000e+00 4.480331e-06 ; 0.358324 -4.480331e-06 8.581225e-04 9.150797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1047 1069 - CA_Lyso_135 CA_Lyso_139 1 1.715145e-02 5.803929e-04 ; 0.568727 1.267126e-01 1.580459e-02 2.879675e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1047 1087 - CA_Lyso_135 CB_Lyso_139 1 2.181028e-02 3.530952e-04 ; 0.502966 3.367989e-01 9.396505e-01 8.963650e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1047 1088 - CA_Lyso_135 CG_Lyso_139 1 1.012742e-02 1.408623e-04 ; 0.490399 1.820298e-01 4.633807e-02 2.317875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1047 1089 - CA_Lyso_135 CD1_Lyso_139 1 9.426133e-03 1.227815e-04 ; 0.485065 1.809148e-01 4.534426e-02 7.239000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1047 1090 - CA_Lyso_135 CD2_Lyso_139 1 9.426133e-03 1.227815e-04 ; 0.485065 1.809148e-01 4.534426e-02 7.239000e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1047 1091 - CA_Lyso_135 CB_Lyso_140 1 0.000000e+00 4.495933e-05 ; 0.434245 -4.495933e-05 8.754750e-05 1.518275e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1047 1100 - CA_Lyso_135 OD1_Lyso_140 1 0.000000e+00 4.306086e-06 ; 0.357141 -4.306086e-06 1.054887e-03 4.227875e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1047 1102 - CA_Lyso_135 ND2_Lyso_140 1 5.613202e-03 3.616840e-05 ; 0.431373 2.177870e-01 9.287705e-02 1.436775e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1047 1103 - CB_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.516036e-05 ; 0.413739 -2.516036e-05 9.995895e-01 9.991140e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1048 1052 - CB_Lyso_135 CA_Lyso_136 1 0.000000e+00 6.920472e-05 ; 0.450137 -6.920472e-05 9.999972e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1048 1056 - CB_Lyso_135 CB_Lyso_136 1 0.000000e+00 4.120098e-05 ; 0.431098 -4.120098e-05 3.778706e-01 4.874814e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1048 1057 - CB_Lyso_135 OG_Lyso_136 1 0.000000e+00 2.260705e-06 ; 0.338470 -2.260705e-06 4.786550e-04 4.747376e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1048 1058 - CB_Lyso_135 C_Lyso_136 1 0.000000e+00 8.058186e-06 ; 0.376287 -8.058186e-06 2.519800e-04 5.797282e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1048 1059 - CB_Lyso_135 NH1_Lyso_137 1 0.000000e+00 6.622064e-06 ; 0.370183 -6.622064e-06 1.088500e-05 1.320991e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1048 1068 - CB_Lyso_135 NH2_Lyso_137 1 0.000000e+00 6.622064e-06 ; 0.370183 -6.622064e-06 1.088500e-05 1.320991e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1048 1069 - CB_Lyso_135 ND2_Lyso_140 1 0.000000e+00 7.418737e-06 ; 0.373704 -7.418737e-06 4.318950e-04 7.458100e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1048 1103 - CG_Lyso_135 O_Lyso_135 1 0.000000e+00 3.281156e-06 ; 0.349142 -3.281156e-06 9.998856e-01 9.669451e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1049 1054 - CG_Lyso_135 N_Lyso_136 1 0.000000e+00 5.654099e-05 ; 0.442619 -5.654099e-05 8.446098e-01 9.887319e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1049 1055 - CG_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.590293e-04 ; 0.482455 -1.590293e-04 3.039778e-01 7.953712e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1049 1056 - CG_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.696683e-04 ; 0.485065 -1.696683e-04 5.592802e-03 1.443322e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1049 1057 - CG_Lyso_135 NH1_Lyso_137 1 0.000000e+00 4.752427e-06 ; 0.360089 -4.752427e-06 5.037250e-05 1.280512e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1049 1068 - CG_Lyso_135 NH2_Lyso_137 1 0.000000e+00 4.752427e-06 ; 0.360089 -4.752427e-06 5.037250e-05 1.280512e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1049 1069 - CD_Lyso_135 C_Lyso_135 1 0.000000e+00 6.831612e-06 ; 0.371145 -6.831612e-06 9.880597e-01 9.925464e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1050 1053 - CD_Lyso_135 O_Lyso_135 1 0.000000e+00 1.267219e-06 ; 0.322531 -1.267219e-06 3.115929e-01 2.863212e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1050 1054 - CD_Lyso_135 N_Lyso_136 1 0.000000e+00 2.139625e-05 ; 0.408189 -2.139625e-05 5.152903e-02 3.050883e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1050 1055 - CD_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.543672e-04 ; 0.481260 -1.543672e-04 2.850974e-02 2.564909e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1050 1056 - CD_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.240866e-05 ; 0.390071 -1.240866e-05 2.505400e-04 2.843081e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1050 1057 - CD_Lyso_135 C_Lyso_136 1 0.000000e+00 7.014549e-06 ; 0.371963 -7.014549e-06 5.119000e-05 3.325541e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1050 1059 - CD_Lyso_135 OD1_Lyso_140 1 0.000000e+00 3.956741e-06 ; 0.354632 -3.956741e-06 2.310000e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1050 1102 - CD_Lyso_135 ND2_Lyso_140 1 0.000000e+00 8.278469e-06 ; 0.377134 -8.278469e-06 1.759800e-04 1.001570e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1050 1103 - CE_Lyso_135 C_Lyso_135 1 0.000000e+00 7.276561e-06 ; 0.373102 -7.276561e-06 1.285239e-01 3.374673e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1051 1053 - CE_Lyso_135 O_Lyso_135 1 0.000000e+00 3.858313e-07 ; 0.292101 -3.858313e-07 5.246798e-02 6.396101e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1051 1054 - CE_Lyso_135 N_Lyso_136 1 0.000000e+00 3.471042e-06 ; 0.350783 -3.471042e-06 2.060507e-03 5.793353e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1051 1055 - CE_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.846470e-05 ; 0.403207 -1.846470e-05 3.400510e-03 7.640809e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1051 1056 - CE_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.585135e-05 ; 0.398112 -1.585135e-05 3.191250e-05 1.345154e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1051 1057 - CE_Lyso_135 CD1_Lyso_139 1 0.000000e+00 1.286327e-05 ; 0.391242 -1.286327e-05 2.362500e-06 2.153947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1051 1090 - CE_Lyso_135 CD2_Lyso_139 1 0.000000e+00 1.286327e-05 ; 0.391242 -1.286327e-05 2.362500e-06 2.153947e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1051 1091 - CE_Lyso_135 CE1_Lyso_139 1 0.000000e+00 1.710893e-05 ; 0.400653 -1.710893e-05 5.250000e-08 4.024050e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1051 1092 - CE_Lyso_135 CE2_Lyso_139 1 0.000000e+00 1.710893e-05 ; 0.400653 -1.710893e-05 5.250000e-08 4.024050e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1051 1093 - CE_Lyso_135 OD1_Lyso_140 1 0.000000e+00 4.756738e-06 ; 0.360116 -4.756738e-06 1.675000e-07 7.931475e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1051 1102 - CE_Lyso_135 ND2_Lyso_140 1 0.000000e+00 9.273229e-06 ; 0.380717 -9.273229e-06 1.020250e-04 2.203380e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1051 1103 - NZ_Lyso_135 C_Lyso_135 1 0.000000e+00 1.136052e-06 ; 0.319607 -1.136052e-06 4.094245e-03 3.132606e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1052 1053 - NZ_Lyso_135 O_Lyso_135 1 0.000000e+00 1.095515e-06 ; 0.318641 -1.095515e-06 4.875182e-03 1.813431e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1052 1054 - NZ_Lyso_135 N_Lyso_136 1 0.000000e+00 1.417203e-06 ; 0.325551 -1.417203e-06 1.173975e-04 1.251816e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1052 1055 - NZ_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.064325e-05 ; 0.385114 -1.064325e-05 4.423775e-04 2.643110e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1052 1056 - NZ_Lyso_135 CB_Lyso_136 1 0.000000e+00 8.499259e-06 ; 0.377962 -8.499259e-06 2.994750e-05 8.063065e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1052 1057 - NZ_Lyso_135 ND2_Lyso_140 1 0.000000e+00 3.852170e-06 ; 0.353842 -3.852170e-06 5.989750e-05 1.467382e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 1052 1103 - C_Lyso_135 OG_Lyso_136 1 0.000000e+00 6.674266e-06 ; 0.370425 -6.674266e-06 9.899260e-01 7.919336e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1053 1058 - C_Lyso_135 O_Lyso_136 1 0.000000e+00 1.652353e-06 ; 0.329743 -1.652353e-06 9.998913e-01 9.183737e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1053 1060 - C_Lyso_135 N_Lyso_137 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.484675e-01 9.497675e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1053 1061 - C_Lyso_135 CA_Lyso_137 1 0.000000e+00 8.726500e-05 ; 0.458920 -8.726500e-05 2.621968e-01 7.945614e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1053 1062 - C_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.117397e-05 ; 0.386679 -1.117397e-05 5.825000e-07 3.224803e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1053 1065 - C_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.393391e-06 ; 0.340083 -2.393391e-06 1.079625e-04 5.231805e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1053 1066 - C_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.026467e-06 ; 0.346799 -3.026467e-06 1.095967e-03 3.255410e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1053 1067 - C_Lyso_135 NH1_Lyso_137 1 0.000000e+00 1.758187e-06 ; 0.331453 -1.758187e-06 1.185840e-03 3.548662e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1053 1068 - C_Lyso_135 NH2_Lyso_137 1 0.000000e+00 1.758187e-06 ; 0.331453 -1.758187e-06 1.185840e-03 3.548662e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1053 1069 - C_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.516059e-05 ; 0.396637 -1.516059e-05 4.621575e-04 1.637500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1053 1087 - C_Lyso_135 CB_Lyso_139 1 1.004101e-02 9.288713e-05 ; 0.458173 2.713561e-01 2.632092e-01 7.546525e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1053 1088 - C_Lyso_135 CG_Lyso_139 1 0.000000e+00 4.562024e-06 ; 0.358864 -4.562024e-06 9.102500e-06 2.500825e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1053 1089 - C_Lyso_135 CD1_Lyso_139 1 0.000000e+00 3.703699e-06 ; 0.352684 -3.703699e-06 8.083000e-05 2.304625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1053 1090 - C_Lyso_135 CD2_Lyso_139 1 0.000000e+00 3.703699e-06 ; 0.352684 -3.703699e-06 8.083000e-05 2.304625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1053 1091 - C_Lyso_135 CB_Lyso_140 1 0.000000e+00 1.172447e-05 ; 0.388232 -1.172447e-05 4.842500e-06 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1053 1100 - C_Lyso_135 CG_Lyso_140 1 0.000000e+00 2.611626e-06 ; 0.342565 -2.611626e-06 1.300967e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1053 1101 - C_Lyso_135 OD1_Lyso_140 1 0.000000e+00 1.117715e-06 ; 0.319174 -1.117715e-06 1.315450e-04 5.704750e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1053 1102 - C_Lyso_135 ND2_Lyso_140 1 1.450169e-03 2.962291e-06 ; 0.356206 1.774800e-01 4.241453e-02 3.944250e-05 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1053 1103 - O_Lyso_135 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1054 - O_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.172086e-06 ; 0.337344 -2.172086e-06 1.000000e+00 9.999292e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1054 1057 - O_Lyso_135 OG_Lyso_136 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 5.190938e-02 1.516826e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1054 1058 - O_Lyso_135 C_Lyso_136 1 0.000000e+00 1.977315e-06 ; 0.334713 -1.977315e-06 9.986764e-01 9.920440e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1054 1059 - O_Lyso_135 O_Lyso_136 1 0.000000e+00 4.132856e-06 ; 0.355921 -4.132856e-06 9.556623e-01 9.210761e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1054 1060 - O_Lyso_135 N_Lyso_137 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.034338e-01 6.786570e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1054 1061 - O_Lyso_135 CA_Lyso_137 1 0.000000e+00 4.116655e-05 ; 0.431068 -4.116655e-05 1.187485e-01 5.334745e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1054 1062 - O_Lyso_135 CB_Lyso_137 1 0.000000e+00 4.238776e-06 ; 0.356673 -4.238776e-06 1.164250e-05 2.247316e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1054 1063 - O_Lyso_135 CG_Lyso_137 1 0.000000e+00 4.581409e-06 ; 0.358991 -4.581409e-06 9.942750e-05 2.129979e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1054 1064 - O_Lyso_135 CD_Lyso_137 1 0.000000e+00 2.726578e-06 ; 0.343797 -2.726578e-06 4.671750e-04 7.030993e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1054 1065 - O_Lyso_135 NE_Lyso_137 1 0.000000e+00 5.046594e-07 ; 0.298710 -5.046594e-07 5.337575e-04 1.706794e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1054 1066 - O_Lyso_135 CZ_Lyso_137 1 0.000000e+00 4.149881e-07 ; 0.293880 -4.149881e-07 1.340742e-03 1.121250e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1054 1067 - O_Lyso_135 NH1_Lyso_137 1 0.000000e+00 2.675831e-06 ; 0.343259 -2.675831e-06 1.368840e-03 8.403882e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1054 1068 - O_Lyso_135 NH2_Lyso_137 1 0.000000e+00 2.675831e-06 ; 0.343259 -2.675831e-06 1.368840e-03 8.403882e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1054 1069 - O_Lyso_135 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1071 - O_Lyso_135 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1085 - O_Lyso_135 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1097 - O_Lyso_135 CB_Lyso_140 1 0.000000e+00 3.769615e-06 ; 0.353203 -3.769615e-06 4.267500e-06 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1054 1100 - O_Lyso_135 CG_Lyso_140 1 0.000000e+00 9.055480e-07 ; 0.313624 -9.055480e-07 7.173975e-04 2.822150e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1054 1101 - O_Lyso_135 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1102 - O_Lyso_135 ND2_Lyso_140 1 5.054491e-04 4.690125e-07 ; 0.312309 1.361791e-01 1.899888e-02 7.507850e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1054 1103 - O_Lyso_135 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1105 - O_Lyso_135 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1111 - O_Lyso_135 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1114 - O_Lyso_135 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1121 - O_Lyso_135 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1128 - O_Lyso_135 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1133 - O_Lyso_135 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1136 - O_Lyso_135 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1147 - O_Lyso_135 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1152 - O_Lyso_135 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1161 - O_Lyso_135 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1172 - O_Lyso_135 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1179 - O_Lyso_135 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1187 - O_Lyso_135 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1194 - O_Lyso_135 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1201 - O_Lyso_135 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1206 - O_Lyso_135 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1217 - O_Lyso_135 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1224 - O_Lyso_135 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1228 - O_Lyso_135 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1235 - O_Lyso_135 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1249 - O_Lyso_135 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1054 1254 - O_Lyso_135 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1054 1255 - O_Lyso_135 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1257 - O_Lyso_135 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1262 - O_Lyso_135 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1054 1274 - O_Lyso_135 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1054 1283 - O_Lyso_135 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1054 1284 - N_Lyso_136 CA_Lyso_137 1 0.000000e+00 2.131557e-05 ; 0.408061 -2.131557e-05 9.999943e-01 9.997709e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1055 1062 - N_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.708096e-06 ; 0.330656 -1.708096e-06 5.597850e-04 1.014350e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1055 1067 - N_Lyso_136 NH1_Lyso_137 1 0.000000e+00 9.548679e-07 ; 0.315013 -9.548679e-07 7.373250e-04 2.394575e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1055 1068 - N_Lyso_136 NH2_Lyso_137 1 0.000000e+00 9.548679e-07 ; 0.315013 -9.548679e-07 7.373250e-04 2.394575e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1055 1069 - N_Lyso_136 N_Lyso_139 1 0.000000e+00 1.116195e-06 ; 0.319138 -1.116195e-06 2.179925e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1055 1086 - N_Lyso_136 CA_Lyso_139 1 1.225717e-02 1.273805e-04 ; 0.467145 2.948613e-01 4.157220e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1055 1087 - N_Lyso_136 CB_Lyso_139 1 4.817896e-03 1.711245e-05 ; 0.390609 3.391116e-01 9.828729e-01 1.638125e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1055 1088 - N_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.628668e-06 ; 0.329346 -1.628668e-06 7.929400e-04 2.232000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1055 1090 - N_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.628668e-06 ; 0.329346 -1.628668e-06 7.929400e-04 2.232000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1055 1091 - N_Lyso_136 CB_Lyso_140 1 0.000000e+00 6.195578e-06 ; 0.368135 -6.195578e-06 1.448000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1055 1100 - N_Lyso_136 CG_Lyso_140 1 0.000000e+00 1.735241e-06 ; 0.331090 -1.735241e-06 4.969825e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1055 1101 - N_Lyso_136 OD1_Lyso_140 1 0.000000e+00 5.120532e-07 ; 0.299072 -5.120532e-07 8.640900e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1055 1102 - N_Lyso_136 ND2_Lyso_140 1 3.005756e-03 9.860401e-06 ; 0.385470 2.290620e-01 1.156447e-01 0.000000e+00 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1055 1103 - CA_Lyso_136 CB_Lyso_137 1 0.000000e+00 4.719761e-05 ; 0.436007 -4.719761e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1063 - CA_Lyso_136 CG_Lyso_137 1 0.000000e+00 1.253817e-04 ; 0.472991 -1.253817e-04 3.299917e-01 8.628875e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1064 - CA_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.170859e-04 ; 0.470300 -1.170859e-04 6.055335e-02 2.972530e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1065 - CA_Lyso_136 NE_Lyso_137 1 0.000000e+00 1.986553e-06 ; 0.334843 -1.986553e-06 4.413265e-03 1.190545e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1066 - CA_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.664770e-06 ; 0.329949 -1.664770e-06 5.148288e-03 6.320027e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1067 - CA_Lyso_136 NH1_Lyso_137 1 0.000000e+00 1.908215e-06 ; 0.333723 -1.908215e-06 4.188640e-03 6.557710e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1068 - CA_Lyso_136 NH2_Lyso_137 1 0.000000e+00 1.908215e-06 ; 0.333723 -1.908215e-06 4.188640e-03 6.557710e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1069 - CA_Lyso_136 C_Lyso_137 1 0.000000e+00 6.983552e-06 ; 0.371826 -6.983552e-06 1.000000e+00 9.999877e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1070 - CA_Lyso_136 O_Lyso_137 1 0.000000e+00 3.363590e-05 ; 0.423871 -3.363590e-05 2.120592e-01 6.785970e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1056 1071 - CA_Lyso_136 N_Lyso_138 1 0.000000e+00 2.668189e-06 ; 0.343177 -2.668189e-06 9.999981e-01 4.315193e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1072 - CA_Lyso_136 CA_Lyso_138 1 0.000000e+00 1.607351e-05 ; 0.398574 -1.607351e-05 1.000000e+00 4.057405e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1056 1073 - CA_Lyso_136 CB_Lyso_138 1 6.042063e-03 8.125245e-05 ; 0.487650 1.123244e-01 9.940055e-01 1.118940e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1074 - CA_Lyso_136 CG_Lyso_138 1 0.000000e+00 1.718640e-05 ; 0.400804 -1.718640e-05 4.737500e-06 1.853831e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1075 - CA_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.394056e-04 ; 0.477189 -1.394056e-04 1.060708e-02 3.024484e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1080 - CA_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 2.136423e-05 ; 0.408138 -2.136423e-05 2.537500e-06 2.190705e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1082 - CA_Lyso_136 C_Lyso_138 1 8.911517e-03 1.158878e-04 ; 0.484932 1.713190e-01 7.872535e-01 2.813987e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1084 - CA_Lyso_136 N_Lyso_139 1 5.757123e-03 2.876855e-05 ; 0.413478 2.880270e-01 9.983556e-01 3.688852e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1086 - CA_Lyso_136 CA_Lyso_139 1 1.016996e-02 1.171254e-04 ; 0.475213 2.207635e-01 9.999431e-01 1.366542e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1056 1087 - CA_Lyso_136 CB_Lyso_139 1 4.437024e-03 2.442384e-05 ; 0.420198 2.015160e-01 9.999716e-01 1.986920e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1088 - CA_Lyso_136 CG_Lyso_139 1 1.076604e-02 1.608458e-04 ; 0.496279 1.801532e-01 7.404337e-02 2.228887e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1089 - CA_Lyso_136 CD1_Lyso_139 1 0.000000e+00 4.611208e-06 ; 0.359185 -4.611208e-06 3.146722e-03 5.839437e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1090 - CA_Lyso_136 CD2_Lyso_139 1 0.000000e+00 4.611208e-06 ; 0.359185 -4.611208e-06 3.146722e-03 5.839437e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1091 - CA_Lyso_136 C_Lyso_139 1 9.821958e-03 1.515130e-04 ; 0.498933 1.591792e-01 2.971423e-02 5.570650e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1096 - CA_Lyso_136 N_Lyso_140 1 1.025044e-02 1.113349e-04 ; 0.470596 2.359359e-01 1.321832e-01 1.323225e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1056 1098 - CA_Lyso_136 CA_Lyso_140 1 3.114689e-02 1.002534e-03 ; 0.564002 2.419191e-01 1.484925e-01 5.657875e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1056 1099 - CA_Lyso_136 CB_Lyso_140 1 2.034262e-02 4.340336e-04 ; 0.526647 2.383583e-01 1.385587e-01 7.422575e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1056 1100 - CA_Lyso_136 CG_Lyso_140 1 9.208473e-03 1.148611e-04 ; 0.481575 1.845620e-01 4.867691e-02 3.545475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1056 1101 - CA_Lyso_136 OD1_Lyso_140 1 4.140425e-03 2.893625e-05 ; 0.437253 1.481111e-01 2.396040e-02 9.477025e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1056 1102 - CA_Lyso_136 ND2_Lyso_140 1 8.869518e-03 6.820929e-05 ; 0.444280 2.883344e-01 3.661703e-01 8.657150e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1056 1103 - CB_Lyso_136 CA_Lyso_137 1 0.000000e+00 1.638296e-05 ; 0.399208 -1.638296e-05 9.999996e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1057 1062 - CB_Lyso_136 CB_Lyso_137 1 0.000000e+00 1.339782e-05 ; 0.392572 -1.339782e-05 9.948065e-01 5.757731e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1057 1063 - CB_Lyso_136 CG_Lyso_137 1 0.000000e+00 1.922844e-04 ; 0.490150 -1.922844e-04 1.318714e-02 1.550061e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1057 1064 - CB_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.585015e-05 ; 0.398110 -1.585015e-05 6.548750e-05 2.495644e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1057 1065 - CB_Lyso_136 CZ_Lyso_137 1 0.000000e+00 9.106243e-06 ; 0.380141 -9.106243e-06 1.199250e-04 2.165902e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1067 - CB_Lyso_136 NH1_Lyso_137 1 0.000000e+00 5.766243e-06 ; 0.365938 -5.766243e-06 4.480500e-05 1.922677e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1057 1068 - CB_Lyso_136 NH2_Lyso_137 1 0.000000e+00 5.766243e-06 ; 0.365938 -5.766243e-06 4.480500e-05 1.922677e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1057 1069 - CB_Lyso_136 C_Lyso_137 1 0.000000e+00 2.582656e-06 ; 0.342246 -2.582656e-06 9.989670e-01 6.095370e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1070 - CB_Lyso_136 O_Lyso_137 1 0.000000e+00 2.796805e-06 ; 0.344526 -2.796805e-06 8.649500e-05 2.505198e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1057 1071 - CB_Lyso_136 N_Lyso_138 1 8.193307e-04 1.552914e-06 ; 0.351788 1.080715e-01 9.995926e-01 1.222242e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1057 1072 - CB_Lyso_136 CA_Lyso_138 1 2.047555e-03 1.092734e-05 ; 0.418036 9.591719e-02 9.999043e-01 1.548587e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1057 1073 - CB_Lyso_136 CB_Lyso_138 1 2.089136e-03 8.035703e-06 ; 0.395831 1.357843e-01 9.993171e-01 7.128566e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1057 1074 - CB_Lyso_136 CG_Lyso_138 1 4.629951e-03 4.503046e-05 ; 0.462014 1.190108e-01 2.142234e-01 2.117472e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1075 - CB_Lyso_136 CD2_Lyso_138 1 3.401753e-03 3.398592e-05 ; 0.464087 8.512294e-02 1.362526e-01 2.603033e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1077 - CB_Lyso_136 CE3_Lyso_138 1 4.205800e-03 2.558978e-05 ; 0.427271 1.728107e-01 9.131637e-01 3.170722e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1080 - CB_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.183609e-04 ; 0.470725 -1.183609e-04 2.177241e-02 2.772100e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1082 - CB_Lyso_136 C_Lyso_138 1 4.999392e-03 3.817703e-05 ; 0.443759 1.636712e-01 8.455547e-01 3.506992e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1084 - CB_Lyso_136 N_Lyso_139 1 3.165802e-03 9.264155e-06 ; 0.378199 2.704591e-01 9.768168e-01 5.079020e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1057 1086 - CB_Lyso_136 CA_Lyso_139 1 7.353201e-03 6.897908e-05 ; 0.459240 1.959637e-01 9.828705e-01 2.175599e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1057 1087 - CB_Lyso_136 CB_Lyso_139 1 3.820436e-03 1.873504e-05 ; 0.412183 1.947651e-01 9.877250e-01 2.237897e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1057 1088 - CB_Lyso_136 CG_Lyso_139 1 0.000000e+00 2.796918e-06 ; 0.344527 -2.796918e-06 1.245447e-03 1.007259e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1089 - CB_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.049789e-05 ; 0.384673 -1.049789e-05 2.307175e-04 1.255878e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1090 - CB_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.049789e-05 ; 0.384673 -1.049789e-05 2.307175e-04 1.255878e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1057 1091 - CB_Lyso_136 ND2_Lyso_140 1 0.000000e+00 1.016513e-05 ; 0.383642 -1.016513e-05 7.740250e-05 4.242682e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1057 1103 - OG_Lyso_136 O_Lyso_136 1 0.000000e+00 1.320660e-06 ; 0.323643 -1.320660e-06 9.938155e-01 6.378710e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1058 1060 - OG_Lyso_136 N_Lyso_137 1 0.000000e+00 3.512044e-06 ; 0.351126 -3.512044e-06 9.964314e-01 6.767376e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1058 1061 - OG_Lyso_136 CA_Lyso_137 1 0.000000e+00 8.837210e-06 ; 0.379192 -8.837210e-06 9.936803e-01 4.800850e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1058 1062 - OG_Lyso_136 CB_Lyso_137 1 0.000000e+00 1.433826e-06 ; 0.325868 -1.433826e-06 5.108052e-03 5.381965e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1058 1063 - OG_Lyso_136 CG_Lyso_137 1 0.000000e+00 6.542249e-06 ; 0.369809 -6.542249e-06 1.237500e-06 3.382057e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1058 1064 - OG_Lyso_136 C_Lyso_137 1 1.118363e-03 3.109527e-06 ; 0.374989 1.005567e-01 8.973076e-01 1.269807e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1070 - OG_Lyso_136 O_Lyso_137 1 0.000000e+00 6.639942e-07 ; 0.305619 -6.639942e-07 6.352000e-05 1.013660e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1058 1071 - OG_Lyso_136 N_Lyso_138 1 6.025700e-04 5.298024e-07 ; 0.309517 1.713330e-01 9.882127e-01 3.531336e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1058 1072 - OG_Lyso_136 CA_Lyso_138 1 1.096811e-03 1.924479e-06 ; 0.347294 1.562753e-01 9.904798e-01 4.743480e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1058 1073 - OG_Lyso_136 CB_Lyso_138 1 8.771496e-04 1.064699e-06 ; 0.326607 1.806594e-01 9.912626e-01 2.954720e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1058 1074 - OG_Lyso_136 CG_Lyso_138 1 3.272572e-03 1.159414e-05 ; 0.390443 2.309299e-01 6.229931e-01 6.986750e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1075 - OG_Lyso_136 CD2_Lyso_138 1 2.984323e-03 9.749294e-06 ; 0.385201 2.283801e-01 7.522097e-01 8.864690e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1077 - OG_Lyso_136 CE3_Lyso_138 1 9.364592e-04 1.001862e-06 ; 0.319806 2.188315e-01 9.831566e-01 1.395036e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1080 - OG_Lyso_136 CZ3_Lyso_138 1 2.521090e-03 9.184268e-06 ; 0.392262 1.730104e-01 3.632169e-01 1.256289e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1082 - OG_Lyso_136 C_Lyso_138 1 1.535788e-03 2.729993e-06 ; 0.348047 2.159935e-01 9.609700e-01 1.440919e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1084 - OG_Lyso_136 N_Lyso_139 1 4.613350e-04 1.569109e-07 ; 0.264204 3.390937e-01 9.825310e-01 1.273152e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1058 1086 - OG_Lyso_136 CA_Lyso_139 1 1.610636e-03 2.635499e-06 ; 0.343277 2.460774e-01 9.814394e-01 8.198495e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1058 1087 - OG_Lyso_136 CB_Lyso_139 1 6.369409e-04 4.347535e-07 ; 0.296727 2.332895e-01 9.824479e-01 1.052385e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1058 1088 - OG_Lyso_136 CG_Lyso_139 1 3.065996e-03 1.242635e-05 ; 0.399296 1.891209e-01 1.725385e-01 4.362702e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1089 - OG_Lyso_136 CD1_Lyso_139 1 0.000000e+00 7.980046e-07 ; 0.310337 -7.980046e-07 4.764307e-03 6.385373e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1090 - OG_Lyso_136 CD2_Lyso_139 1 0.000000e+00 7.980046e-07 ; 0.310337 -7.980046e-07 4.764307e-03 6.385373e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1058 1091 - OG_Lyso_136 N_Lyso_140 1 0.000000e+00 1.002943e-06 ; 0.316305 -1.002943e-06 4.518000e-05 9.239000e-05 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1058 1098 - OG_Lyso_136 CB_Lyso_146 1 0.000000e+00 3.939604e-06 ; 0.354504 -3.939604e-06 3.577500e-06 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1058 1150 - OG_Lyso_136 CD_Lyso_150 1 0.000000e+00 3.638898e-06 ; 0.352166 -3.638898e-06 9.317500e-06 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1058 1185 - C_Lyso_136 CG_Lyso_137 1 0.000000e+00 6.667725e-05 ; 0.448743 -6.667725e-05 9.997126e-01 9.998226e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1059 1064 - C_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.668218e-05 ; 0.399811 -1.668218e-05 1.971199e-01 4.306046e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1059 1065 - C_Lyso_136 NE_Lyso_137 1 0.000000e+00 1.001635e-06 ; 0.316271 -1.001635e-06 9.582877e-03 2.312438e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1066 - C_Lyso_136 CZ_Lyso_137 1 0.000000e+00 2.598570e-07 ; 0.282636 -2.598570e-07 9.655642e-03 7.062755e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1067 - C_Lyso_136 NH1_Lyso_137 1 0.000000e+00 2.051362e-06 ; 0.335740 -2.051362e-06 6.737687e-03 5.031730e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1068 - C_Lyso_136 NH2_Lyso_137 1 0.000000e+00 2.051362e-06 ; 0.335740 -2.051362e-06 6.737687e-03 5.031730e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1069 - C_Lyso_136 O_Lyso_137 1 0.000000e+00 3.665026e-06 ; 0.352376 -3.665026e-06 9.999739e-01 8.950879e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1059 1071 - C_Lyso_136 N_Lyso_138 1 0.000000e+00 6.676760e-07 ; 0.305760 -6.676760e-07 1.000000e+00 9.373556e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1072 - C_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.230648e-06 ; 0.348691 -3.230648e-06 1.000000e+00 7.240680e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1059 1073 - C_Lyso_136 CB_Lyso_138 1 2.894959e-03 2.258541e-05 ; 0.445346 9.276776e-02 9.128957e-01 1.503126e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1059 1074 - C_Lyso_136 CE3_Lyso_138 1 0.000000e+00 2.657027e-06 ; 0.343057 -2.657027e-06 5.609000e-05 2.118689e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1080 - C_Lyso_136 C_Lyso_138 1 3.253588e-03 1.548343e-05 ; 0.410126 1.709220e-01 9.610984e-01 3.462004e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1084 - C_Lyso_136 N_Lyso_139 1 1.995894e-03 3.501753e-06 ; 0.347289 2.843999e-01 9.998230e-01 3.964237e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1086 - C_Lyso_136 CA_Lyso_139 1 5.397786e-03 2.796055e-05 ; 0.415963 2.605108e-01 9.999387e-01 6.308905e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1059 1087 - C_Lyso_136 CB_Lyso_139 1 3.734343e-03 1.359911e-05 ; 0.392238 2.563644e-01 9.998600e-01 6.838105e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1059 1088 - C_Lyso_136 CG_Lyso_139 1 0.000000e+00 4.512588e-06 ; 0.358538 -4.512588e-06 1.032250e-05 2.500725e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1089 - C_Lyso_136 CD1_Lyso_139 1 0.000000e+00 3.817947e-06 ; 0.353578 -3.817947e-06 1.125600e-04 2.504627e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1090 - C_Lyso_136 CD2_Lyso_139 1 0.000000e+00 3.817947e-06 ; 0.353578 -3.817947e-06 1.125600e-04 2.504627e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1091 - C_Lyso_136 C_Lyso_139 1 6.630118e-03 4.268964e-05 ; 0.431321 2.574306e-01 2.007702e-01 3.342500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1096 - C_Lyso_136 N_Lyso_140 1 4.072114e-03 1.319751e-05 ; 0.384691 3.141146e-01 6.045012e-01 7.532000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1059 1098 - C_Lyso_136 CA_Lyso_140 1 1.288922e-02 1.360501e-04 ; 0.468359 3.052774e-01 5.090571e-01 2.402850e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1059 1099 - C_Lyso_136 CB_Lyso_140 1 7.087864e-03 4.152776e-05 ; 0.424591 3.024351e-01 4.816859e-01 8.424650e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1059 1100 - C_Lyso_136 CG_Lyso_140 1 4.556561e-03 1.906711e-05 ; 0.401428 2.722259e-01 2.676987e-01 2.834275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1059 1101 - C_Lyso_136 OD1_Lyso_140 1 1.396747e-03 2.239109e-06 ; 0.342105 2.178214e-01 9.293917e-02 1.810150e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1059 1102 - C_Lyso_136 ND2_Lyso_140 1 2.207836e-03 4.023280e-06 ; 0.349491 3.028959e-01 4.860209e-01 3.074200e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1059 1103 - O_Lyso_136 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1060 - O_Lyso_136 CB_Lyso_137 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999901e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1063 - O_Lyso_136 CG_Lyso_137 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 8.283197e-02 6.576740e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1064 - O_Lyso_136 CD_Lyso_137 1 0.000000e+00 2.118612e-05 ; 0.407854 -2.118612e-05 2.829414e-02 1.675083e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1065 - O_Lyso_136 NE_Lyso_137 1 0.000000e+00 2.680299e-07 ; 0.283367 -2.680299e-07 4.065020e-03 2.001078e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1066 - O_Lyso_136 CZ_Lyso_137 1 0.000000e+00 9.802725e-07 ; 0.315703 -9.802725e-07 6.907700e-03 1.157750e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1067 - O_Lyso_136 NH1_Lyso_137 1 0.000000e+00 1.076884e-06 ; 0.318186 -1.076884e-06 5.393030e-03 6.206495e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1068 - O_Lyso_136 NH2_Lyso_137 1 0.000000e+00 1.076884e-06 ; 0.318186 -1.076884e-06 5.393030e-03 6.206495e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1069 - O_Lyso_136 C_Lyso_137 1 0.000000e+00 4.439784e-07 ; 0.295538 -4.439784e-07 9.999977e-01 9.779061e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1070 - O_Lyso_136 O_Lyso_137 1 0.000000e+00 2.515544e-06 ; 0.341496 -2.515544e-06 9.999974e-01 8.548981e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1060 1071 - O_Lyso_136 N_Lyso_138 1 0.000000e+00 1.302388e-06 ; 0.323267 -1.302388e-06 9.996395e-01 5.653714e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1072 - O_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.760194e-06 ; 0.353130 -3.760194e-06 9.965053e-01 4.108141e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1060 1073 - O_Lyso_136 CB_Lyso_138 1 0.000000e+00 7.050515e-06 ; 0.372122 -7.050515e-06 4.846630e-02 1.360118e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1074 - O_Lyso_136 CG_Lyso_138 1 0.000000e+00 1.378503e-06 ; 0.324801 -1.378503e-06 4.037500e-06 7.079146e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1075 - O_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.495709e-06 ; 0.327017 -1.495709e-06 5.639650e-04 3.453894e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1080 - O_Lyso_136 C_Lyso_138 1 1.685455e-03 3.736036e-06 ; 0.361090 1.900917e-01 8.600986e-01 2.134122e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1084 - O_Lyso_136 O_Lyso_138 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.524226e-01 8.328942e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1060 1085 - O_Lyso_136 N_Lyso_139 1 5.126456e-04 2.480718e-07 ; 0.280195 2.648482e-01 9.962695e-01 5.777335e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1086 - O_Lyso_136 CA_Lyso_139 1 1.267680e-03 1.666948e-06 ; 0.330993 2.410113e-01 9.997623e-01 9.216185e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1060 1087 - O_Lyso_136 CB_Lyso_139 1 8.141748e-04 6.760361e-07 ; 0.306579 2.451351e-01 9.998657e-01 8.506882e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1088 - O_Lyso_136 CG_Lyso_139 1 2.700170e-03 1.024473e-05 ; 0.394928 1.779188e-01 4.277801e-02 1.215325e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1089 - O_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.269696e-05 ; 0.390818 -1.269696e-05 9.900973e-03 5.164942e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1090 - O_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.269696e-05 ; 0.390818 -1.269696e-05 9.900973e-03 5.164942e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1091 - O_Lyso_136 C_Lyso_139 1 2.295006e-03 3.945968e-06 ; 0.346121 3.336983e-01 8.846715e-01 6.687400e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1096 - O_Lyso_136 O_Lyso_139 1 4.895378e-03 3.243408e-05 ; 0.433380 1.847187e-01 2.140025e-01 5.894745e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1060 1097 - O_Lyso_136 N_Lyso_140 1 6.053685e-04 2.712698e-07 ; 0.276629 3.377367e-01 9.569438e-01 2.501450e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1060 1098 - O_Lyso_136 CA_Lyso_140 1 3.537877e-03 9.386022e-06 ; 0.372069 3.333833e-01 8.792695e-01 5.163100e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1060 1099 - O_Lyso_136 CB_Lyso_140 1 1.663003e-03 2.203219e-06 ; 0.331406 3.138112e-01 7.818226e-01 1.749707e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1060 1100 - O_Lyso_136 CG_Lyso_140 1 1.108839e-03 9.873577e-07 ; 0.310171 3.113170e-01 5.724949e-01 7.361200e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1101 - O_Lyso_136 OD1_Lyso_140 1 5.866454e-04 3.425233e-07 ; 0.289103 2.511894e-01 4.886362e-01 3.695607e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1060 1102 - O_Lyso_136 ND2_Lyso_140 1 3.883501e-04 1.228568e-07 ; 0.261033 3.068935e-01 5.443156e-01 1.393568e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1060 1103 - O_Lyso_136 C_Lyso_140 1 0.000000e+00 1.372397e-06 ; 0.324681 -1.372397e-06 1.717000e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1060 1104 - O_Lyso_136 O_Lyso_140 1 0.000000e+00 5.086334e-06 ; 0.362132 -5.086334e-06 1.354750e-05 4.643900e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1060 1105 - O_Lyso_136 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1111 - O_Lyso_136 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1114 - O_Lyso_136 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1121 - O_Lyso_136 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1128 - O_Lyso_136 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1133 - O_Lyso_136 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1136 - O_Lyso_136 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1147 - O_Lyso_136 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1152 - O_Lyso_136 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1161 - O_Lyso_136 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1172 - O_Lyso_136 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1179 - O_Lyso_136 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1187 - O_Lyso_136 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1194 - O_Lyso_136 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1201 - O_Lyso_136 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1206 - O_Lyso_136 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1217 - O_Lyso_136 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1224 - O_Lyso_136 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1228 - O_Lyso_136 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1235 - O_Lyso_136 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1249 - O_Lyso_136 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1060 1254 - O_Lyso_136 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1060 1255 - O_Lyso_136 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1257 - O_Lyso_136 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1262 - O_Lyso_136 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1060 1274 - O_Lyso_136 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1060 1283 - O_Lyso_136 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1060 1284 - N_Lyso_137 CD_Lyso_137 1 0.000000e+00 7.298094e-06 ; 0.373194 -7.298094e-06 9.375467e-01 9.472392e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1061 1065 - N_Lyso_137 NE_Lyso_137 1 0.000000e+00 3.279972e-07 ; 0.288175 -3.279972e-07 3.874983e-02 6.242360e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1061 1066 - N_Lyso_137 CZ_Lyso_137 1 0.000000e+00 1.508149e-07 ; 0.270108 -1.508149e-07 1.515707e-02 6.301020e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1061 1067 - N_Lyso_137 NH1_Lyso_137 1 0.000000e+00 1.217637e-06 ; 0.321460 -1.217637e-06 6.440307e-03 3.668552e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1061 1068 - N_Lyso_137 NH2_Lyso_137 1 0.000000e+00 1.217637e-06 ; 0.321460 -1.217637e-06 6.440307e-03 3.668552e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1061 1069 - N_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.158644e-06 ; 0.356106 -4.158644e-06 1.000000e+00 9.999747e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1061 1073 - N_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.423689e-06 ; 0.357944 -4.423689e-06 8.392345e-01 2.248243e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1061 1074 - N_Lyso_137 C_Lyso_138 1 1.585479e-03 8.102275e-06 ; 0.415025 7.756285e-02 2.499105e-01 5.530501e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1061 1084 - N_Lyso_137 N_Lyso_139 1 3.420981e-03 1.185196e-05 ; 0.388991 2.468602e-01 5.183958e-01 4.265022e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1061 1086 - N_Lyso_137 CA_Lyso_139 1 1.153757e-02 1.285680e-04 ; 0.472610 2.588428e-01 3.435876e-01 2.239260e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1061 1087 - N_Lyso_137 CB_Lyso_139 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.750485e-03 2.622185e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1061 1088 - N_Lyso_137 CA_Lyso_140 1 8.184556e-03 9.152625e-05 ; 0.472888 1.829720e-01 4.719486e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1061 1099 - N_Lyso_137 CB_Lyso_140 1 6.154589e-03 3.799942e-05 ; 0.428315 2.492075e-01 1.711022e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1061 1100 - N_Lyso_137 CG_Lyso_140 1 2.874545e-03 1.200848e-05 ; 0.401316 1.720244e-01 3.814545e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1061 1101 - N_Lyso_137 OD1_Lyso_140 1 9.916682e-04 1.418544e-06 ; 0.335670 1.733126e-01 3.911299e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1061 1102 - N_Lyso_137 ND2_Lyso_140 1 2.355793e-03 5.004484e-06 ; 0.358540 2.772394e-01 2.951110e-01 3.947700e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1061 1103 - CA_Lyso_137 NE_Lyso_137 1 0.000000e+00 2.331427e-06 ; 0.339340 -2.331427e-06 9.999772e-01 9.996187e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1066 - CA_Lyso_137 CZ_Lyso_137 1 0.000000e+00 2.017818e-06 ; 0.335279 -2.017818e-06 6.167032e-01 5.266577e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1067 - CA_Lyso_137 NH1_Lyso_137 1 0.000000e+00 1.923700e-06 ; 0.333947 -1.923700e-06 1.938616e-01 8.361870e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1068 - CA_Lyso_137 NH2_Lyso_137 1 0.000000e+00 1.923700e-06 ; 0.333947 -1.923700e-06 1.938616e-01 8.361870e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1069 - CA_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.983348e-05 ; 0.437986 -4.983348e-05 1.000000e+00 9.999989e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1062 1074 - CA_Lyso_137 C_Lyso_138 1 0.000000e+00 9.347674e-06 ; 0.380971 -9.347674e-06 9.999988e-01 9.999933e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1084 - CA_Lyso_137 O_Lyso_138 1 0.000000e+00 4.589355e-05 ; 0.434990 -4.589355e-05 1.207624e-01 7.146537e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1062 1085 - CA_Lyso_137 N_Lyso_139 1 0.000000e+00 3.486866e-06 ; 0.350916 -3.486866e-06 1.000000e+00 4.271342e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1086 - CA_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.121828e-05 ; 0.407905 -2.121828e-05 1.000000e+00 4.062620e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1062 1087 - CA_Lyso_137 CB_Lyso_139 1 8.048947e-03 1.539401e-04 ; 0.517133 1.052123e-01 8.747619e-01 1.130759e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1062 1088 - CA_Lyso_137 C_Lyso_139 1 1.001839e-02 1.328767e-04 ; 0.486529 1.888371e-01 7.072265e-01 1.798147e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1096 - CA_Lyso_137 N_Lyso_140 1 5.395420e-03 2.415688e-05 ; 0.405978 3.012657e-01 9.993677e-01 2.854500e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1098 - CA_Lyso_137 CA_Lyso_140 1 8.858538e-03 8.310134e-05 ; 0.459241 2.360783e-01 9.998536e-01 1.014495e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1062 1099 - CA_Lyso_137 CB_Lyso_140 1 3.960667e-03 1.648922e-05 ; 0.401087 2.378353e-01 9.936122e-01 9.742987e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1062 1100 - CA_Lyso_137 CG_Lyso_140 1 3.461382e-03 1.145227e-05 ; 0.386018 2.615457e-01 7.388779e-01 4.568923e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1101 - CA_Lyso_137 OD1_Lyso_140 1 6.652965e-04 4.942372e-07 ; 0.300945 2.238902e-01 3.420256e-01 4.398462e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1062 1102 - CA_Lyso_137 ND2_Lyso_140 1 9.547908e-04 1.054135e-06 ; 0.321488 2.162022e-01 6.118573e-01 9.137290e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1062 1103 - CA_Lyso_137 C_Lyso_140 1 1.607822e-02 2.168288e-04 ; 0.487880 2.980567e-01 4.423719e-01 7.289650e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1104 - CA_Lyso_137 O_Lyso_140 1 0.000000e+00 5.922601e-06 ; 0.366755 -5.922601e-06 1.032225e-04 1.724870e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1062 1105 - CA_Lyso_137 N_Lyso_141 1 1.209665e-02 1.106947e-04 ; 0.457345 3.304789e-01 8.309869e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1062 1106 - CA_Lyso_137 CA_Lyso_141 1 3.324348e-02 8.180996e-04 ; 0.539324 3.377122e-01 9.564888e-01 4.755825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1062 1107 - CA_Lyso_137 CB_Lyso_141 1 1.853369e-02 2.539956e-04 ; 0.489190 3.380939e-01 9.636145e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1062 1108 - CA_Lyso_137 CG_Lyso_141 1 1.142538e-02 1.038039e-04 ; 0.456798 3.143892e-01 6.077380e-01 7.170300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1062 1109 - CA_Lyso_137 CD_Lyso_141 1 8.723709e-03 6.707425e-05 ; 0.444265 2.836524e-01 3.343054e-01 4.928050e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1062 1110 - CA_Lyso_137 OE1_Lyso_141 1 3.748197e-03 1.379493e-05 ; 0.392931 2.546042e-01 1.900335e-01 1.000438e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1062 1111 - CA_Lyso_137 NE2_Lyso_141 1 5.052713e-03 2.607803e-05 ; 0.415711 2.447454e-01 1.646174e-01 1.411222e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1062 1112 - CB_Lyso_137 CZ_Lyso_137 1 0.000000e+00 7.086929e-06 ; 0.372282 -7.086929e-06 9.998565e-01 9.994462e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1063 1067 - CB_Lyso_137 NH1_Lyso_137 1 0.000000e+00 1.929342e-06 ; 0.334029 -1.929342e-06 3.644608e-01 5.064990e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1063 1068 - CB_Lyso_137 NH2_Lyso_137 1 0.000000e+00 1.929342e-06 ; 0.334029 -1.929342e-06 3.644608e-01 5.064990e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1063 1069 - CB_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.220062e-05 ; 0.422333 -3.220062e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1063 1073 - CB_Lyso_137 CB_Lyso_138 1 0.000000e+00 2.369657e-05 ; 0.411677 -2.369657e-05 9.019419e-01 5.509003e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1063 1074 - CB_Lyso_137 C_Lyso_138 1 0.000000e+00 1.000504e-04 ; 0.464178 -1.000504e-04 2.162163e-02 5.622049e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1063 1084 - CB_Lyso_137 N_Lyso_140 1 0.000000e+00 5.523723e-06 ; 0.364630 -5.523723e-06 4.847750e-05 1.149570e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1063 1098 - CB_Lyso_137 CA_Lyso_140 1 9.935559e-03 2.213708e-04 ; 0.530462 1.114819e-01 1.065455e-01 1.219181e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1063 1099 - CB_Lyso_137 CB_Lyso_140 1 8.445355e-03 9.629169e-05 ; 0.474419 1.851770e-01 2.929005e-01 7.996430e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1063 1100 - CB_Lyso_137 CG_Lyso_140 1 4.813836e-03 3.605638e-05 ; 0.442332 1.606721e-01 1.765092e-01 7.760462e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1063 1101 - CB_Lyso_137 OD1_Lyso_140 1 1.483901e-03 3.801954e-06 ; 0.369914 1.447915e-01 1.074826e-01 6.435332e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1063 1102 - CB_Lyso_137 ND2_Lyso_140 1 2.720727e-03 1.083676e-05 ; 0.398140 1.707695e-01 2.455032e-01 8.869617e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1063 1103 - CB_Lyso_137 C_Lyso_140 1 0.000000e+00 1.246414e-05 ; 0.390216 -1.246414e-05 2.237500e-06 7.433325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1063 1104 - CB_Lyso_137 N_Lyso_141 1 0.000000e+00 8.683529e-06 ; 0.378638 -8.683529e-06 1.650000e-07 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1063 1106 - CB_Lyso_137 CA_Lyso_141 1 9.972869e-03 2.420421e-04 ; 0.538078 1.027281e-01 9.913650e-03 6.941225e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1063 1107 - CB_Lyso_137 CB_Lyso_141 1 1.557627e-02 2.135286e-04 ; 0.489214 2.840606e-01 3.369695e-01 4.986150e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1063 1108 - CB_Lyso_137 CG_Lyso_141 1 1.029168e-02 8.561830e-05 ; 0.450139 3.092761e-01 5.502193e-01 9.423350e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1063 1109 - CB_Lyso_137 CD_Lyso_141 1 4.262719e-03 1.606362e-05 ; 0.394481 2.827938e-01 3.287701e-01 3.235200e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1063 1110 - CB_Lyso_137 OE1_Lyso_141 1 1.528372e-03 2.196289e-06 ; 0.335926 2.658940e-01 2.366864e-01 6.067300e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1063 1111 - CB_Lyso_137 NE2_Lyso_141 1 2.004014e-03 3.824169e-06 ; 0.352187 2.625454e-01 2.217655e-01 1.104022e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1063 1112 - CG_Lyso_137 NH1_Lyso_137 1 0.000000e+00 5.366418e-06 ; 0.363753 -5.366418e-06 9.999608e-01 9.985166e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1064 1068 - CG_Lyso_137 NH2_Lyso_137 1 0.000000e+00 5.366418e-06 ; 0.363753 -5.366418e-06 9.999608e-01 9.985166e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1064 1069 - CG_Lyso_137 O_Lyso_137 1 0.000000e+00 2.500161e-06 ; 0.341322 -2.500161e-06 9.971154e-01 9.629250e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1064 1071 - CG_Lyso_137 N_Lyso_138 1 0.000000e+00 1.103458e-05 ; 0.386275 -1.103458e-05 9.996385e-01 9.927182e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1064 1072 - CG_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.755283e-05 ; 0.436279 -4.755283e-05 8.901258e-01 8.221695e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1064 1073 - CG_Lyso_137 CB_Lyso_138 1 0.000000e+00 1.082458e-04 ; 0.467234 -1.082458e-04 4.901289e-02 1.621768e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1064 1074 - CG_Lyso_137 C_Lyso_138 1 0.000000e+00 8.875921e-06 ; 0.379331 -8.875921e-06 9.753500e-05 2.504127e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1064 1084 - CG_Lyso_137 N_Lyso_140 1 0.000000e+00 6.002408e-06 ; 0.367164 -6.002408e-06 3.330250e-05 2.185343e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1064 1098 - CG_Lyso_137 CA_Lyso_140 1 1.133651e-02 2.369004e-04 ; 0.524825 1.356229e-01 1.402455e-01 1.003577e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1064 1099 - CG_Lyso_137 CB_Lyso_140 1 6.534604e-03 6.112464e-05 ; 0.459021 1.746474e-01 2.997067e-01 1.004142e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1064 1100 - CG_Lyso_137 CG_Lyso_140 1 3.572985e-03 1.817009e-05 ; 0.414688 1.756489e-01 2.008870e-01 6.600743e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1064 1101 - CG_Lyso_137 OD1_Lyso_140 1 1.148594e-03 1.798702e-06 ; 0.340773 1.833639e-01 2.115970e-01 5.984080e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1064 1102 - CG_Lyso_137 ND2_Lyso_140 1 1.839054e-03 5.320949e-06 ; 0.377484 1.589059e-01 2.247061e-01 1.022472e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1064 1103 - CG_Lyso_137 C_Lyso_140 1 0.000000e+00 7.506035e-06 ; 0.374068 -7.506035e-06 3.957025e-04 1.830425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1064 1104 - CG_Lyso_137 O_Lyso_140 1 0.000000e+00 3.225534e-06 ; 0.348645 -3.225534e-06 2.542250e-05 7.008625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1064 1105 - CG_Lyso_137 N_Lyso_141 1 4.112327e-03 3.154143e-05 ; 0.444085 1.340399e-01 1.822477e-02 2.370775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1064 1106 - CG_Lyso_137 CA_Lyso_141 1 2.199530e-02 3.965235e-04 ; 0.512063 3.050217e-01 5.065330e-01 8.676425e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1064 1107 - CG_Lyso_137 CB_Lyso_141 1 7.780198e-03 4.667315e-05 ; 0.426265 3.242307e-01 7.359155e-01 7.427425e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1064 1108 - CG_Lyso_137 CG_Lyso_141 1 3.216279e-03 8.077454e-06 ; 0.368683 3.201644e-01 7.023923e-01 1.389262e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1064 1109 - CG_Lyso_137 CD_Lyso_141 1 2.214925e-03 3.885320e-06 ; 0.347279 3.156685e-01 6.230457e-01 5.848575e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1064 1110 - CG_Lyso_137 OE1_Lyso_141 1 1.192511e-03 1.175804e-06 ; 0.315485 3.023637e-01 4.810170e-01 5.725775e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1064 1111 - CG_Lyso_137 NE2_Lyso_141 1 1.353538e-03 1.704855e-06 ; 0.328627 2.686540e-01 4.312670e-01 2.322507e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1064 1112 - CD_Lyso_137 C_Lyso_137 1 0.000000e+00 1.586755e-06 ; 0.328631 -1.586755e-06 9.991271e-01 9.944919e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1065 1070 - CD_Lyso_137 O_Lyso_137 1 0.000000e+00 5.054842e-07 ; 0.298751 -5.054842e-07 6.425853e-01 2.774693e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1065 1071 - CD_Lyso_137 N_Lyso_138 1 0.000000e+00 1.033975e-05 ; 0.384187 -1.033975e-05 4.227204e-01 3.244091e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1065 1072 - CD_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.142948e-05 ; 0.431296 -4.142948e-05 3.527404e-01 2.763319e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1065 1073 - CD_Lyso_137 CB_Lyso_138 1 0.000000e+00 5.882962e-06 ; 0.366550 -5.882962e-06 4.257100e-03 2.791263e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1065 1074 - CD_Lyso_137 C_Lyso_138 1 0.000000e+00 6.012090e-06 ; 0.367214 -6.012090e-06 1.558875e-04 4.530820e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1065 1084 - CD_Lyso_137 N_Lyso_140 1 0.000000e+00 4.312836e-06 ; 0.357188 -4.312836e-06 4.278950e-04 9.782600e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1065 1098 - CD_Lyso_137 CA_Lyso_140 1 1.069504e-02 1.785498e-04 ; 0.505548 1.601568e-01 2.626647e-01 1.166470e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1065 1099 - CD_Lyso_137 CB_Lyso_140 1 3.790053e-03 2.075926e-05 ; 0.419850 1.729890e-01 3.156814e-01 1.092327e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1065 1100 - CD_Lyso_137 CG_Lyso_140 1 1.963279e-03 5.729694e-06 ; 0.378029 1.681793e-01 2.024249e-01 7.691057e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1065 1101 - CD_Lyso_137 OD1_Lyso_140 1 4.788677e-04 3.442548e-07 ; 0.299303 1.665295e-01 1.840751e-01 7.221872e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1065 1102 - CD_Lyso_137 ND2_Lyso_140 1 1.378772e-03 3.321851e-06 ; 0.366141 1.430687e-01 1.977765e-01 1.224494e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1065 1103 - CD_Lyso_137 C_Lyso_140 1 6.750012e-03 6.282626e-05 ; 0.458641 1.813042e-01 4.568888e-02 2.641475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1065 1104 - CD_Lyso_137 O_Lyso_140 1 0.000000e+00 2.432713e-06 ; 0.340545 -2.432713e-06 3.424475e-04 9.661800e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1065 1105 - CD_Lyso_137 N_Lyso_141 1 5.579793e-03 3.425281e-05 ; 0.427904 2.272375e-01 1.116139e-01 1.429275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1065 1106 - CD_Lyso_137 CA_Lyso_141 1 1.275514e-02 1.506523e-04 ; 0.477216 2.699817e-01 2.877003e-01 1.509867e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1065 1107 - CD_Lyso_137 CB_Lyso_141 1 5.345682e-03 2.494124e-05 ; 0.408776 2.864364e-01 4.058799e-01 1.546805e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1065 1108 - CD_Lyso_137 CG_Lyso_141 1 3.907976e-03 1.341313e-05 ; 0.388386 2.846517e-01 6.472494e-01 2.553772e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1065 1109 - CD_Lyso_137 CD_Lyso_141 1 3.157600e-03 8.414400e-06 ; 0.372344 2.962313e-01 5.356000e-01 1.687177e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1065 1110 - CD_Lyso_137 OE1_Lyso_141 1 1.280273e-03 1.419959e-06 ; 0.321733 2.885823e-01 3.744792e-01 1.368812e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1065 1111 - CD_Lyso_137 NE2_Lyso_141 1 1.241197e-03 1.561526e-06 ; 0.328563 2.466451e-01 3.907411e-01 3.228242e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1065 1112 - NE_Lyso_137 C_Lyso_137 1 0.000000e+00 9.072888e-07 ; 0.313674 -9.072888e-07 2.861766e-01 8.303370e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1066 1070 - NE_Lyso_137 O_Lyso_137 1 4.239711e-04 4.067984e-07 ; 0.314056 1.104672e-01 1.703219e-01 1.987800e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1066 1071 - NE_Lyso_137 N_Lyso_138 1 0.000000e+00 3.041522e-07 ; 0.286368 -3.041522e-07 3.540453e-03 1.440085e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1066 1072 - NE_Lyso_137 CA_Lyso_138 1 0.000000e+00 1.623643e-06 ; 0.329261 -1.623643e-06 5.134807e-03 1.227361e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1066 1073 - NE_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.503540e-06 ; 0.358478 -4.503540e-06 4.503450e-04 1.994595e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1066 1074 - NE_Lyso_137 CA_Lyso_140 1 3.403887e-03 3.139721e-05 ; 0.457951 9.225695e-02 1.697384e-02 2.822722e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1066 1099 - NE_Lyso_137 CB_Lyso_140 1 1.691670e-03 4.555035e-06 ; 0.372989 1.570650e-01 7.655525e-02 3.610420e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1066 1100 - NE_Lyso_137 CG_Lyso_140 1 9.191463e-04 1.979977e-06 ; 0.359373 1.066717e-01 2.573301e-02 3.233300e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1066 1101 - NE_Lyso_137 OD1_Lyso_140 1 3.294281e-04 1.445061e-07 ; 0.275648 1.877479e-01 1.370613e-01 3.559425e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1066 1102 - NE_Lyso_137 ND2_Lyso_140 1 0.000000e+00 2.385535e-06 ; 0.339989 -2.385535e-06 1.888010e-02 6.652400e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1066 1103 - NE_Lyso_137 C_Lyso_140 1 1.174167e-03 4.836586e-06 ; 0.400376 7.126248e-02 5.376575e-03 3.869750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1066 1104 - NE_Lyso_137 O_Lyso_140 1 0.000000e+00 6.386984e-07 ; 0.304631 -6.386984e-07 1.509675e-04 2.380475e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1066 1105 - NE_Lyso_137 N_Lyso_141 1 1.295169e-03 3.616037e-06 ; 0.375247 1.159739e-01 1.282609e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1066 1106 - NE_Lyso_137 CA_Lyso_141 1 6.021972e-03 3.630993e-05 ; 0.426626 2.496848e-01 1.726974e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1066 1107 - NE_Lyso_137 CB_Lyso_141 1 2.520768e-03 5.877147e-06 ; 0.364143 2.702957e-01 2.578371e-01 4.959575e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1066 1108 - NE_Lyso_137 CG_Lyso_141 1 1.978428e-03 3.241457e-06 ; 0.343350 3.018842e-01 4.765526e-01 5.000400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1066 1109 - NE_Lyso_137 CD_Lyso_141 1 1.548853e-03 2.010929e-06 ; 0.330292 2.982383e-01 4.439373e-01 3.840700e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1066 1110 - NE_Lyso_137 OE1_Lyso_141 1 3.290811e-04 9.834328e-08 ; 0.258567 2.752968e-01 2.841711e-01 5.447400e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1066 1111 - NE_Lyso_137 NE2_Lyso_141 1 9.268218e-04 7.464249e-07 ; 0.305022 2.877043e-01 3.617110e-01 1.313040e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1066 1112 - CZ_Lyso_137 C_Lyso_137 1 1.974909e-03 8.096817e-06 ; 0.400063 1.204259e-01 7.893481e-02 7.590480e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1070 - CZ_Lyso_137 O_Lyso_137 1 1.068167e-03 1.750930e-06 ; 0.343377 1.629107e-01 1.099953e-01 4.630090e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1067 1071 - CZ_Lyso_137 N_Lyso_138 1 0.000000e+00 1.608049e-06 ; 0.328997 -1.608049e-06 2.567497e-03 3.978385e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1067 1072 - CZ_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.276450e-06 ; 0.349100 -3.276450e-06 4.419610e-03 7.231612e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1067 1073 - CZ_Lyso_137 CB_Lyso_138 1 0.000000e+00 6.845138e-06 ; 0.371206 -6.845138e-06 1.669857e-03 2.847120e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1067 1074 - CZ_Lyso_137 CG_Lyso_138 1 0.000000e+00 5.766389e-06 ; 0.365939 -5.766389e-06 4.250000e-07 3.827150e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1075 - CZ_Lyso_137 C_Lyso_138 1 0.000000e+00 5.811616e-06 ; 0.366177 -5.811616e-06 7.550000e-07 2.680550e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1084 - CZ_Lyso_137 N_Lyso_140 1 0.000000e+00 3.257791e-06 ; 0.348934 -3.257791e-06 6.275000e-07 6.205500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1067 1098 - CZ_Lyso_137 CA_Lyso_140 1 6.735431e-03 6.261460e-05 ; 0.458548 1.811320e-01 9.651854e-02 2.850670e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1067 1099 - CZ_Lyso_137 CB_Lyso_140 1 1.619840e-03 3.776032e-06 ; 0.364133 1.737195e-01 1.511746e-01 5.157202e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1067 1100 - CZ_Lyso_137 CG_Lyso_140 1 1.804362e-03 4.596096e-06 ; 0.369554 1.770918e-01 1.407441e-01 4.496617e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1101 - CZ_Lyso_137 OD1_Lyso_140 1 8.527754e-04 9.284781e-07 ; 0.320742 1.958113e-01 1.819248e-01 4.038885e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1067 1102 - CZ_Lyso_137 ND2_Lyso_140 1 5.244901e-04 8.753682e-07 ; 0.344410 7.856404e-02 4.273317e-02 9.274490e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1067 1103 - CZ_Lyso_137 C_Lyso_140 1 2.936544e-03 1.044074e-05 ; 0.390675 2.064819e-01 7.454812e-02 4.094750e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1104 - CZ_Lyso_137 O_Lyso_140 1 1.062362e-03 2.169686e-06 ; 0.356195 1.300433e-01 1.686207e-02 1.354475e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1067 1105 - CZ_Lyso_137 N_Lyso_141 1 2.372803e-03 6.324883e-06 ; 0.372362 2.225415e-01 1.018732e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1067 1106 - CZ_Lyso_137 CA_Lyso_141 1 3.534091e-03 1.167713e-05 ; 0.385931 2.673986e-01 2.437134e-01 7.038225e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1067 1107 - CZ_Lyso_137 CB_Lyso_141 1 2.047102e-03 3.859963e-06 ; 0.351485 2.714163e-01 3.177121e-01 1.621500e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1067 1108 - CZ_Lyso_137 CG_Lyso_141 1 1.946811e-03 3.137623e-06 ; 0.342410 3.019859e-01 4.774963e-01 1.135977e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1067 1109 - CZ_Lyso_137 CD_Lyso_141 1 1.922864e-03 3.034098e-06 ; 0.341204 3.046545e-01 5.029290e-01 1.053340e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1110 - CZ_Lyso_137 OE1_Lyso_141 1 9.618988e-04 8.919775e-07 ; 0.312275 2.593253e-01 3.320175e-01 2.143647e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1067 1111 - CZ_Lyso_137 NE2_Lyso_141 1 1.041011e-03 1.079954e-06 ; 0.318169 2.508680e-01 4.317980e-01 3.286205e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1067 1112 - CZ_Lyso_137 C_Lyso_141 1 0.000000e+00 3.227810e-06 ; 0.348666 -3.227810e-06 2.712750e-04 2.223650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1067 1113 -NH1_Lyso_137 C_Lyso_137 1 1.069338e-03 2.990935e-06 ; 0.375361 9.557912e-02 2.318363e-02 3.614212e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1070 -NH1_Lyso_137 O_Lyso_137 1 4.399783e-04 2.978176e-07 ; 0.296315 1.624995e-01 6.006552e-02 2.548667e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1068 1071 -NH1_Lyso_137 N_Lyso_138 1 0.000000e+00 1.001928e-06 ; 0.316279 -1.001928e-06 1.607410e-03 4.183447e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1068 1072 -NH1_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.534095e-06 ; 0.351309 -3.534095e-06 3.720930e-03 6.294287e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1068 1073 -NH1_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.062940e-06 ; 0.355416 -4.062940e-06 1.533665e-03 3.075370e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1068 1074 -NH1_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.038878e-06 ; 0.335570 -2.038878e-06 1.312975e-04 7.131450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1075 -NH1_Lyso_137 CD1_Lyso_138 1 0.000000e+00 2.208035e-06 ; 0.337806 -2.208035e-06 1.357225e-04 2.918365e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1076 -NH1_Lyso_137 C_Lyso_138 1 0.000000e+00 2.506230e-06 ; 0.341391 -2.506230e-06 3.343500e-05 2.657117e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1084 -NH1_Lyso_137 N_Lyso_140 1 0.000000e+00 1.103040e-06 ; 0.318823 -1.103040e-06 2.407675e-04 1.330325e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1068 1098 -NH1_Lyso_137 CA_Lyso_140 1 3.810944e-03 1.953812e-05 ; 0.415249 1.858328e-01 1.347552e-01 3.632315e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1068 1099 -NH1_Lyso_137 CB_Lyso_140 1 1.003886e-03 1.306886e-06 ; 0.330440 1.927842e-01 1.789499e-01 4.213710e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1068 1100 -NH1_Lyso_137 CG_Lyso_140 1 7.507044e-04 8.392589e-07 ; 0.322160 1.678734e-01 1.354759e-01 5.178062e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1101 -NH1_Lyso_137 OD1_Lyso_140 1 1.433130e-04 3.074011e-08 ; 0.244664 1.670343e-01 1.119061e-01 4.347560e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1068 1102 -NH1_Lyso_137 ND2_Lyso_140 1 3.240963e-04 2.459866e-07 ; 0.302023 1.067522e-01 7.575579e-02 9.503672e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1068 1103 -NH1_Lyso_137 C_Lyso_140 1 1.160142e-03 1.507618e-06 ; 0.330342 2.231880e-01 1.031620e-01 2.698825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1104 -NH1_Lyso_137 O_Lyso_140 1 5.256158e-04 3.614770e-07 ; 0.297100 1.910716e-01 5.524548e-02 5.367450e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1068 1105 -NH1_Lyso_137 N_Lyso_141 1 9.538585e-04 1.046156e-06 ; 0.321133 2.174260e-01 9.222740e-02 1.675475e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1068 1106 -NH1_Lyso_137 CA_Lyso_141 1 1.458793e-03 2.139535e-06 ; 0.337071 2.486613e-01 2.077166e-01 1.650140e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1068 1107 -NH1_Lyso_137 CB_Lyso_141 1 1.357646e-03 1.974259e-06 ; 0.336591 2.334043e-01 2.402837e-01 2.568145e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1068 1108 -NH1_Lyso_137 CG_Lyso_141 1 1.394251e-03 1.985231e-06 ; 0.335412 2.447999e-01 3.894751e-01 3.335335e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1068 1109 -NH1_Lyso_137 CD_Lyso_141 1 1.002875e-03 9.848950e-07 ; 0.315276 2.552960e-01 3.511003e-01 2.451605e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1068 1110 -NH1_Lyso_137 OE1_Lyso_141 1 2.863571e-04 9.259199e-08 ; 0.261986 2.214025e-01 1.991114e-01 2.687492e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1068 1111 -NH1_Lyso_137 NE2_Lyso_141 1 6.365068e-04 4.405107e-07 ; 0.297412 2.299268e-01 3.214006e-01 3.675442e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1068 1112 -NH1_Lyso_137 O_Lyso_141 1 0.000000e+00 1.010144e-06 ; 0.316494 -1.010144e-06 9.050000e-07 2.499750e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1068 1114 -NH2_Lyso_137 C_Lyso_137 1 1.069338e-03 2.990935e-06 ; 0.375361 9.557912e-02 2.318363e-02 3.614212e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1070 -NH2_Lyso_137 O_Lyso_137 1 4.399783e-04 2.978176e-07 ; 0.296315 1.624995e-01 6.006552e-02 2.548667e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1069 1071 -NH2_Lyso_137 N_Lyso_138 1 0.000000e+00 1.001928e-06 ; 0.316279 -1.001928e-06 1.607410e-03 4.183447e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1069 1072 -NH2_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.534095e-06 ; 0.351309 -3.534095e-06 3.720930e-03 6.294287e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1069 1073 -NH2_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.062940e-06 ; 0.355416 -4.062940e-06 1.533665e-03 3.075370e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1069 1074 -NH2_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.038878e-06 ; 0.335570 -2.038878e-06 1.312975e-04 7.131450e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1075 -NH2_Lyso_137 CD1_Lyso_138 1 0.000000e+00 2.208035e-06 ; 0.337806 -2.208035e-06 1.357225e-04 2.918365e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1076 -NH2_Lyso_137 C_Lyso_138 1 0.000000e+00 2.506230e-06 ; 0.341391 -2.506230e-06 3.343500e-05 2.657117e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1084 -NH2_Lyso_137 N_Lyso_140 1 0.000000e+00 1.103040e-06 ; 0.318823 -1.103040e-06 2.407675e-04 1.330325e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1069 1098 -NH2_Lyso_137 CA_Lyso_140 1 3.810944e-03 1.953812e-05 ; 0.415249 1.858328e-01 1.347552e-01 3.632315e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1069 1099 -NH2_Lyso_137 CB_Lyso_140 1 1.003886e-03 1.306886e-06 ; 0.330440 1.927842e-01 1.789499e-01 4.213710e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1069 1100 -NH2_Lyso_137 CG_Lyso_140 1 7.507044e-04 8.392589e-07 ; 0.322160 1.678734e-01 1.354759e-01 5.178062e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1101 -NH2_Lyso_137 OD1_Lyso_140 1 1.433130e-04 3.074011e-08 ; 0.244664 1.670343e-01 1.119061e-01 4.347560e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1069 1102 -NH2_Lyso_137 ND2_Lyso_140 1 3.240963e-04 2.459866e-07 ; 0.302023 1.067522e-01 7.575579e-02 9.503672e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1069 1103 -NH2_Lyso_137 C_Lyso_140 1 1.160142e-03 1.507618e-06 ; 0.330342 2.231880e-01 1.031620e-01 2.698825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1104 -NH2_Lyso_137 O_Lyso_140 1 5.256158e-04 3.614770e-07 ; 0.297100 1.910716e-01 5.524548e-02 5.367450e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1069 1105 -NH2_Lyso_137 N_Lyso_141 1 9.538585e-04 1.046156e-06 ; 0.321133 2.174260e-01 9.222740e-02 1.675475e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1069 1106 -NH2_Lyso_137 CA_Lyso_141 1 1.458793e-03 2.139535e-06 ; 0.337071 2.486613e-01 2.077166e-01 1.650140e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1069 1107 -NH2_Lyso_137 CB_Lyso_141 1 1.357646e-03 1.974259e-06 ; 0.336591 2.334043e-01 2.402837e-01 2.568145e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1069 1108 -NH2_Lyso_137 CG_Lyso_141 1 1.394251e-03 1.985231e-06 ; 0.335412 2.447999e-01 3.894751e-01 3.335335e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1069 1109 -NH2_Lyso_137 CD_Lyso_141 1 1.002875e-03 9.848950e-07 ; 0.315276 2.552960e-01 3.511003e-01 2.451605e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1069 1110 -NH2_Lyso_137 OE1_Lyso_141 1 2.863571e-04 9.259199e-08 ; 0.261986 2.214025e-01 1.991114e-01 2.687492e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1069 1111 -NH2_Lyso_137 NE2_Lyso_141 1 6.365068e-04 4.405107e-07 ; 0.297412 2.299268e-01 3.214006e-01 3.675442e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1069 1112 -NH2_Lyso_137 O_Lyso_141 1 0.000000e+00 1.010144e-06 ; 0.316494 -1.010144e-06 9.050000e-07 2.499750e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1069 1114 - C_Lyso_137 CG_Lyso_138 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.279929e-01 9.432938e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1070 1075 - C_Lyso_137 O_Lyso_138 1 0.000000e+00 4.327037e-06 ; 0.357286 -4.327037e-06 9.999961e-01 9.011590e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1070 1085 - C_Lyso_137 N_Lyso_139 1 0.000000e+00 9.958330e-07 ; 0.316118 -9.958330e-07 1.000000e+00 9.415997e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1070 1086 - C_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.501661e-06 ; 0.351040 -3.501661e-06 9.999943e-01 7.422774e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1070 1087 - C_Lyso_137 CB_Lyso_139 1 2.642403e-03 2.349631e-05 ; 0.455163 7.429136e-02 7.401335e-01 1.745492e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1070 1088 - C_Lyso_137 C_Lyso_139 1 3.417964e-03 1.574158e-05 ; 0.407894 1.855353e-01 9.935582e-01 2.693664e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1070 1096 - C_Lyso_137 O_Lyso_139 1 0.000000e+00 1.220247e-06 ; 0.321517 -1.220247e-06 2.687500e-06 2.266821e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1070 1097 - C_Lyso_137 N_Lyso_140 1 1.657664e-03 2.339421e-06 ; 0.334916 2.936463e-01 9.999891e-01 3.312425e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1070 1098 - C_Lyso_137 CA_Lyso_140 1 4.502670e-03 1.905283e-05 ; 0.402175 2.660240e-01 9.999457e-01 5.667587e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1070 1099 - C_Lyso_137 CB_Lyso_140 1 3.801671e-03 1.385241e-05 ; 0.392276 2.608337e-01 9.693480e-01 6.077620e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1070 1100 - C_Lyso_137 CG_Lyso_140 1 3.068349e-03 8.396140e-06 ; 0.373992 2.803301e-01 3.133910e-01 7.728700e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1070 1101 - C_Lyso_137 OD1_Lyso_140 1 1.291646e-03 1.757194e-06 ; 0.332874 2.373598e-01 2.146451e-01 2.124282e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1070 1102 - C_Lyso_137 ND2_Lyso_140 1 1.602893e-03 3.002525e-06 ; 0.351100 2.139254e-01 3.249509e-01 5.072395e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1070 1103 - C_Lyso_137 C_Lyso_140 1 7.352936e-03 4.067586e-05 ; 0.420545 3.322958e-01 8.608705e-01 2.507650e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1070 1104 - C_Lyso_137 O_Lyso_140 1 0.000000e+00 1.555088e-06 ; 0.328080 -1.555088e-06 3.985000e-06 4.994050e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1070 1105 - C_Lyso_137 N_Lyso_141 1 3.001475e-03 6.628095e-06 ; 0.360863 3.397980e-01 9.960791e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1070 1106 - C_Lyso_137 CA_Lyso_141 1 9.180402e-03 6.199414e-05 ; 0.434759 3.398699e-01 9.974743e-01 2.493250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1070 1107 - C_Lyso_137 CB_Lyso_141 1 4.193710e-03 1.293712e-05 ; 0.381540 3.398591e-01 9.972645e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1070 1108 - C_Lyso_137 CG_Lyso_141 1 3.770904e-03 1.111074e-05 ; 0.378631 3.199544e-01 6.771956e-01 5.100475e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1070 1109 - C_Lyso_137 CD_Lyso_141 1 2.715830e-03 6.512217e-06 ; 0.365851 2.831497e-01 3.310536e-01 4.810275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1070 1110 - C_Lyso_137 OE1_Lyso_141 1 1.021536e-03 9.880261e-07 ; 0.314475 2.640454e-01 2.283295e-01 4.996250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1070 1111 - C_Lyso_137 NE2_Lyso_141 1 1.261133e-03 1.759846e-06 ; 0.334287 2.259370e-01 1.088266e-01 5.158800e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1070 1112 - O_Lyso_137 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1071 - O_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998576e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1071 1074 - O_Lyso_137 C_Lyso_138 1 0.000000e+00 3.632008e-07 ; 0.290633 -3.632008e-07 1.000000e+00 9.777466e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1084 - O_Lyso_137 O_Lyso_138 1 0.000000e+00 2.025755e-06 ; 0.335389 -2.025755e-06 9.999909e-01 8.662177e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1085 - O_Lyso_137 N_Lyso_139 1 0.000000e+00 9.906838e-07 ; 0.315981 -9.906838e-07 9.999874e-01 5.915421e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1071 1086 - O_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.739138e-06 ; 0.343928 -2.739138e-06 9.999402e-01 4.492295e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1071 1087 - O_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.899080e-05 ; 0.404153 -1.899080e-05 7.773836e-02 1.744282e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1071 1088 - O_Lyso_137 C_Lyso_139 1 1.442385e-03 2.637317e-06 ; 0.349688 1.972152e-01 9.916558e-01 2.142271e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1096 - O_Lyso_137 O_Lyso_139 1 2.381454e-03 1.565251e-05 ; 0.432803 9.058166e-02 4.212466e-01 7.237229e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1097 - O_Lyso_137 N_Lyso_140 1 3.133189e-04 9.713364e-08 ; 0.260154 2.526640e-01 9.999982e-01 7.349297e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1071 1098 - O_Lyso_137 CA_Lyso_140 1 8.494142e-04 7.717073e-07 ; 0.311211 2.337364e-01 1.000000e+00 1.061917e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1071 1099 - O_Lyso_137 CB_Lyso_140 1 9.205133e-04 8.808260e-07 ; 0.313914 2.404972e-01 9.987717e-01 9.299550e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1071 1100 - O_Lyso_137 CG_Lyso_140 1 6.427389e-04 4.259623e-07 ; 0.295272 2.424588e-01 4.010025e-01 3.593992e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1101 - O_Lyso_137 OD1_Lyso_140 1 3.205986e-04 1.562942e-07 ; 0.280541 1.644071e-01 4.395091e-01 1.796994e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1102 - O_Lyso_137 ND2_Lyso_140 1 4.888214e-04 3.017910e-07 ; 0.291805 1.979403e-01 3.039405e-01 6.474087e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1071 1103 - O_Lyso_137 C_Lyso_140 1 1.291866e-03 1.227186e-06 ; 0.313532 3.399887e-01 9.997809e-01 1.008822e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1104 - O_Lyso_137 O_Lyso_140 1 4.886506e-03 2.284930e-05 ; 0.408927 2.612546e-01 9.251104e-01 5.752980e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1105 - O_Lyso_137 N_Lyso_141 1 3.402173e-04 8.511066e-08 ; 0.251018 3.399922e-01 9.998475e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1071 1106 - O_Lyso_137 CA_Lyso_141 1 1.886800e-03 2.617727e-06 ; 0.333964 3.399909e-01 9.998239e-01 2.497725e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1071 1107 - O_Lyso_137 CB_Lyso_141 1 9.554824e-04 6.713604e-07 ; 0.298164 3.399615e-01 9.992512e-01 2.501175e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1071 1108 - O_Lyso_137 CG_Lyso_141 1 1.059259e-03 8.530097e-07 ; 0.305018 3.288443e-01 8.049888e-01 1.243807e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1071 1109 - O_Lyso_137 CD_Lyso_141 1 1.384831e-03 1.652739e-06 ; 0.325688 2.900877e-01 3.788691e-01 6.055975e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1110 - O_Lyso_137 OE1_Lyso_141 1 1.445661e-03 1.659907e-06 ; 0.323596 3.147670e-01 6.122191e-01 7.496575e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1111 - O_Lyso_137 NE2_Lyso_141 1 3.810384e-04 1.709473e-07 ; 0.276683 2.123319e-01 8.352955e-02 7.498175e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1071 1112 - O_Lyso_137 C_Lyso_141 1 1.419178e-03 5.465622e-06 ; 0.395914 9.212435e-02 8.066490e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1071 1113 - O_Lyso_137 O_Lyso_141 1 0.000000e+00 5.130630e-06 ; 0.362394 -5.130630e-06 1.228750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1071 1114 - O_Lyso_137 N_Lyso_142 1 0.000000e+00 4.910784e-07 ; 0.298032 -4.910784e-07 1.153570e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1071 1115 - O_Lyso_137 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1121 - O_Lyso_137 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1128 - O_Lyso_137 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1133 - O_Lyso_137 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1136 - O_Lyso_137 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1147 - O_Lyso_137 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1152 - O_Lyso_137 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1161 - O_Lyso_137 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1172 - O_Lyso_137 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1179 - O_Lyso_137 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1187 - O_Lyso_137 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1194 - O_Lyso_137 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1201 - O_Lyso_137 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1206 - O_Lyso_137 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1217 - O_Lyso_137 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1224 - O_Lyso_137 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1228 - O_Lyso_137 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1235 - O_Lyso_137 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1249 - O_Lyso_137 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1071 1254 - O_Lyso_137 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1071 1255 - O_Lyso_137 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1257 - O_Lyso_137 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1262 - O_Lyso_137 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1071 1274 - O_Lyso_137 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1071 1283 - O_Lyso_137 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1071 1284 - N_Lyso_138 CD1_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.245339e-01 9.205254e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1076 - N_Lyso_138 CD2_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.891759e-01 7.007769e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1077 - N_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.039062e-03 3.093142e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1080 - N_Lyso_138 CA_Lyso_139 1 0.000000e+00 4.554015e-06 ; 0.358811 -4.554015e-06 9.999971e-01 9.999746e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1072 1087 - N_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.810111e-06 ; 0.366169 -5.810111e-06 4.958095e-01 2.283587e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1072 1088 - N_Lyso_138 C_Lyso_139 1 1.519667e-03 7.831299e-06 ; 0.415605 7.372297e-02 1.828581e-01 4.360357e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1096 - N_Lyso_138 N_Lyso_140 1 3.340896e-03 1.065253e-05 ; 0.383647 2.619470e-01 7.602306e-01 4.664418e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1072 1098 - N_Lyso_138 CA_Lyso_140 1 1.148964e-02 1.206100e-04 ; 0.467929 2.736335e-01 5.523550e-01 2.700085e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1072 1099 - N_Lyso_138 CB_Lyso_140 1 4.218018e-03 3.315387e-05 ; 0.445900 1.341599e-01 1.826736e-02 1.334497e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1072 1100 - N_Lyso_138 CG_Lyso_140 1 0.000000e+00 3.565986e-06 ; 0.351573 -3.565986e-06 1.625000e-07 3.799650e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1101 - N_Lyso_138 OD1_Lyso_140 1 0.000000e+00 7.578174e-07 ; 0.309004 -7.578174e-07 5.147000e-05 2.365985e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1072 1102 - N_Lyso_138 C_Lyso_140 1 0.000000e+00 2.660645e-06 ; 0.343096 -2.660645e-06 8.600000e-06 6.644500e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1104 - N_Lyso_138 N_Lyso_141 1 3.313130e-03 1.260887e-05 ; 0.395130 2.176411e-01 9.261403e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1072 1106 - N_Lyso_138 CA_Lyso_141 1 1.219950e-02 1.222161e-04 ; 0.464299 3.044357e-01 5.007935e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1072 1107 - N_Lyso_138 CB_Lyso_141 1 5.434876e-03 2.251027e-05 ; 0.400742 3.280490e-01 7.926349e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1072 1108 - N_Lyso_138 CG_Lyso_141 1 4.677346e-03 1.946411e-05 ; 0.401057 2.809988e-01 3.174925e-01 1.536050e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1072 1109 - N_Lyso_138 CD_Lyso_141 1 1.960367e-03 4.037045e-06 ; 0.356687 2.379859e-01 1.375590e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1072 1110 - N_Lyso_138 OE1_Lyso_141 1 6.675062e-04 4.544194e-07 ; 0.296597 2.451285e-01 1.580550e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1072 1111 - N_Lyso_138 NE2_Lyso_141 1 1.003302e-03 1.452828e-06 ; 0.336354 1.732166e-01 3.904007e-02 6.094450e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1072 1112 - CA_Lyso_138 NE1_Lyso_138 1 0.000000e+00 1.640111e-05 ; 0.399245 -1.640111e-05 9.999975e-01 1.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1073 1078 - CA_Lyso_138 CE2_Lyso_138 1 0.000000e+00 1.810908e-05 ; 0.402555 -1.810908e-05 9.999996e-01 9.999880e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1079 - CA_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.442054e-05 ; 0.424686 -3.442054e-05 9.999994e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1080 - CA_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 1.583804e-04 ; 0.482290 -1.583804e-04 7.884312e-03 1.307934e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1081 - CA_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.765430e-05 ; 0.417010 -2.765430e-05 5.050309e-01 4.068757e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1082 - CA_Lyso_138 CH2_Lyso_138 1 0.000000e+00 1.602282e-05 ; 0.398469 -1.602282e-05 8.015000e-06 1.977124e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1083 - CA_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.172063e-05 ; 0.439345 -5.172063e-05 9.999959e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1073 1088 - CA_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.020152e-05 ; 0.406239 -2.020152e-05 6.790000e-05 6.132926e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1089 - CA_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.095055e-05 ; 0.407474 -2.095055e-05 6.966250e-05 3.657314e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1090 - CA_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.095055e-05 ; 0.407474 -2.095055e-05 6.966250e-05 3.657314e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1091 - CA_Lyso_138 C_Lyso_139 1 0.000000e+00 1.024755e-05 ; 0.383900 -1.024755e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1096 - CA_Lyso_138 O_Lyso_139 1 0.000000e+00 8.011597e-05 ; 0.455662 -8.011597e-05 1.497402e-02 6.876188e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1073 1097 - CA_Lyso_138 N_Lyso_140 1 0.000000e+00 2.808734e-06 ; 0.344648 -2.808734e-06 9.999971e-01 4.421246e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1073 1098 - CA_Lyso_138 CA_Lyso_140 1 0.000000e+00 1.977192e-05 ; 0.405512 -1.977192e-05 1.000000e+00 4.196975e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1099 - CA_Lyso_138 CB_Lyso_140 1 6.582928e-03 1.396580e-04 ; 0.526148 7.757331e-02 4.724297e-01 1.045271e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1073 1100 - CA_Lyso_138 CG_Lyso_140 1 0.000000e+00 7.211116e-06 ; 0.372821 -7.211116e-06 1.360345e-03 3.181636e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1101 - CA_Lyso_138 OD1_Lyso_140 1 0.000000e+00 4.437955e-06 ; 0.358040 -4.437955e-06 1.235975e-04 3.450957e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1073 1102 - CA_Lyso_138 ND2_Lyso_140 1 0.000000e+00 1.896853e-04 ; 0.489594 -1.896853e-04 5.732832e-03 4.792244e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1073 1103 - CA_Lyso_138 C_Lyso_140 1 8.971382e-03 1.068899e-04 ; 0.477910 1.882443e-01 9.106238e-01 2.342133e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1104 - CA_Lyso_138 N_Lyso_141 1 4.783895e-03 1.682772e-05 ; 0.389978 3.399993e-01 9.999862e-01 7.574400e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1073 1106 - CA_Lyso_138 CA_Lyso_141 1 7.034529e-03 4.860066e-05 ; 0.436417 2.545469e-01 1.000000e+00 7.085095e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1107 - CA_Lyso_138 CB_Lyso_141 1 2.526952e-03 6.074202e-06 ; 0.366001 2.628118e-01 9.999897e-01 6.033145e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1073 1108 - CA_Lyso_138 CG_Lyso_141 1 4.369966e-03 1.986845e-05 ; 0.407019 2.402881e-01 9.567832e-01 8.944902e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1073 1109 - CA_Lyso_138 CD_Lyso_141 1 3.183911e-03 1.005729e-05 ; 0.383048 2.519886e-01 4.514812e-01 3.361945e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1110 - CA_Lyso_138 OE1_Lyso_141 1 8.787597e-04 7.180492e-07 ; 0.305760 2.688599e-01 3.979853e-01 2.134710e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1073 1111 - CA_Lyso_138 NE2_Lyso_141 1 1.730249e-03 4.249332e-06 ; 0.367312 1.761313e-01 1.570680e-01 5.112757e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1073 1112 - CA_Lyso_138 C_Lyso_141 1 1.602769e-02 1.971599e-04 ; 0.480461 3.257341e-01 7.577467e-01 1.943250e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1113 - CA_Lyso_138 N_Lyso_142 1 9.419402e-03 6.595677e-05 ; 0.437394 3.363003e-01 9.305850e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1073 1115 - CA_Lyso_138 CA_Lyso_142 1 2.902838e-02 6.272604e-04 ; 0.527761 3.358441e-01 9.223655e-01 4.113550e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1116 - CA_Lyso_138 CB_Lyso_142 1 2.833560e-02 6.075555e-04 ; 0.527079 3.303840e-01 8.294539e-01 1.273300e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1117 - CA_Lyso_138 OG1_Lyso_142 1 6.158095e-03 2.976309e-05 ; 0.411186 3.185332e-01 6.587370e-01 6.960000e-06 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1073 1118 - CA_Lyso_138 CG2_Lyso_142 1 9.473435e-03 1.895124e-04 ; 0.521021 1.183907e-01 1.344325e-02 1.130047e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1073 1119 - CA_Lyso_138 C_Lyso_142 1 4.570650e-03 6.983996e-05 ; 0.498143 7.478113e-02 5.757325e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1073 1120 - CA_Lyso_138 O_Lyso_142 1 0.000000e+00 6.173458e-06 ; 0.368025 -6.173458e-06 5.398750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1073 1121 - CA_Lyso_138 CA_Lyso_143 1 0.000000e+00 8.322254e-05 ; 0.457109 -8.322254e-05 2.264100e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1123 - CA_Lyso_138 CA_Lyso_146 1 2.639184e-02 8.907667e-04 ; 0.568481 1.954859e-01 6.019702e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1073 1149 - CA_Lyso_138 CB_Lyso_146 1 1.894651e-02 2.697928e-04 ; 0.492323 3.326349e-01 8.665661e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1073 1150 - CB_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 8.862612e-06 ; 0.379283 -8.862612e-06 9.986490e-01 9.995543e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1081 - CB_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 1.008363e-05 ; 0.383385 -1.008363e-05 9.999948e-01 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1082 - CB_Lyso_138 CH2_Lyso_138 1 0.000000e+00 4.939319e-05 ; 0.437662 -4.939319e-05 1.092217e-01 5.719630e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1083 - CB_Lyso_138 CA_Lyso_139 1 0.000000e+00 2.618647e-05 ; 0.415119 -2.618647e-05 1.000000e+00 9.999939e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1074 1087 - CB_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.655077e-05 ; 0.399547 -1.655077e-05 9.817576e-01 5.510176e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1074 1088 - CB_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.067930e-05 ; 0.385223 -1.067930e-05 4.408250e-05 5.421455e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1090 - CB_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.067930e-05 ; 0.385223 -1.067930e-05 4.408250e-05 5.421455e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1091 - CB_Lyso_138 C_Lyso_139 1 0.000000e+00 9.233368e-05 ; 0.461084 -9.233368e-05 2.869003e-02 5.555996e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1096 - CB_Lyso_138 N_Lyso_140 1 0.000000e+00 7.310506e-06 ; 0.373246 -7.310506e-06 9.175000e-07 9.292493e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1074 1098 - CB_Lyso_138 N_Lyso_141 1 0.000000e+00 5.430488e-06 ; 0.364113 -5.430488e-06 1.234500e-04 2.896140e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1074 1106 - CB_Lyso_138 CA_Lyso_141 1 1.264691e-02 2.700806e-04 ; 0.526726 1.480525e-01 2.077092e-01 1.167210e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1074 1107 - CB_Lyso_138 CB_Lyso_141 1 7.603546e-03 7.337910e-05 ; 0.461416 1.969700e-01 4.711991e-01 1.022795e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1074 1108 - CB_Lyso_138 CG_Lyso_141 1 5.143504e-03 5.264520e-05 ; 0.465961 1.256317e-01 1.137575e-01 9.885922e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1074 1109 - CB_Lyso_138 CD_Lyso_141 1 3.737304e-03 2.116702e-05 ; 0.422199 1.649670e-01 8.303247e-02 3.358132e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1074 1110 - CB_Lyso_138 OE1_Lyso_141 1 1.233526e-03 1.891576e-06 ; 0.339583 2.011004e-01 1.334200e-01 2.672537e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1074 1111 - CB_Lyso_138 NE2_Lyso_141 1 1.173014e-03 4.770554e-06 ; 0.399525 7.210697e-02 2.640041e-02 6.496295e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1074 1112 - CB_Lyso_138 N_Lyso_142 1 0.000000e+00 6.283148e-06 ; 0.368566 -6.283148e-06 1.237000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1074 1115 - CB_Lyso_138 CB_Lyso_142 1 1.579228e-02 3.619005e-04 ; 0.532955 1.722823e-01 7.044298e-02 2.471212e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1074 1117 - CB_Lyso_138 OG1_Lyso_142 1 5.749103e-03 3.296029e-05 ; 0.423057 2.506970e-01 1.761303e-01 1.018852e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1074 1118 - CB_Lyso_138 CG2_Lyso_142 1 0.000000e+00 2.109826e-05 ; 0.407712 -2.109826e-05 8.562500e-06 2.089422e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1074 1119 - CB_Lyso_138 CA_Lyso_146 1 1.341157e-02 3.115845e-04 ; 0.534174 1.443189e-01 2.225712e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1074 1149 - CB_Lyso_138 CB_Lyso_146 1 1.397039e-02 1.642477e-04 ; 0.476850 2.970695e-01 4.339610e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1074 1150 - CB_Lyso_138 CD_Lyso_150 1 0.000000e+00 2.152166e-05 ; 0.408388 -2.152166e-05 4.322500e-06 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1074 1185 - CG_Lyso_138 CH2_Lyso_138 1 0.000000e+00 4.084805e-06 ; 0.355575 -4.084805e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1075 1083 - CG_Lyso_138 O_Lyso_138 1 0.000000e+00 1.453098e-06 ; 0.326231 -1.453098e-06 1.000000e+00 6.793171e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1075 1085 - CG_Lyso_138 N_Lyso_139 1 0.000000e+00 1.390144e-06 ; 0.325029 -1.390144e-06 1.000000e+00 8.244888e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1075 1086 - CG_Lyso_138 CA_Lyso_139 1 0.000000e+00 8.427623e-06 ; 0.377696 -8.427623e-06 9.999974e-01 4.465670e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1075 1087 - CG_Lyso_138 CB_Lyso_139 1 3.020480e-03 3.062261e-05 ; 0.465223 7.448173e-02 1.643815e-01 3.862363e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1075 1088 - CG_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.436131e-05 ; 0.394851 -1.436131e-05 6.928275e-04 1.164487e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1075 1107 - CG_Lyso_138 CB_Lyso_141 1 4.581972e-03 3.945548e-05 ; 0.452733 1.330263e-01 4.048123e-02 3.046797e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1075 1108 - CG_Lyso_138 CG_Lyso_141 1 0.000000e+00 9.802526e-05 ; 0.463388 -9.802526e-05 7.693730e-03 2.683900e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1075 1109 - CG_Lyso_138 OE1_Lyso_141 1 9.734287e-04 2.341809e-06 ; 0.366051 1.011572e-01 1.361060e-02 1.903717e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1075 1111 - CG_Lyso_138 CB_Lyso_142 1 1.434526e-02 1.960395e-04 ; 0.488959 2.624300e-01 2.212686e-01 7.995275e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1075 1117 - CG_Lyso_138 OG1_Lyso_142 1 3.443858e-03 9.632186e-06 ; 0.375359 3.078263e-01 5.349244e-01 2.550225e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1075 1118 - CG_Lyso_138 CG2_Lyso_142 1 0.000000e+00 7.936968e-06 ; 0.375812 -7.936968e-06 1.506500e-05 9.154150e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1075 1119 - CG_Lyso_138 O_Lyso_142 1 0.000000e+00 1.733445e-06 ; 0.331062 -1.733445e-06 9.575000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1075 1121 - CG_Lyso_138 N_Lyso_146 1 0.000000e+00 2.408320e-06 ; 0.340259 -2.408320e-06 2.599500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1075 1148 - CG_Lyso_138 CA_Lyso_146 1 1.409558e-02 1.556006e-04 ; 0.471869 3.192231e-01 6.676348e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1075 1149 - CG_Lyso_138 CB_Lyso_146 1 5.632297e-03 2.361569e-05 ; 0.401562 3.358231e-01 9.219892e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1075 1150 - CG_Lyso_138 CD_Lyso_150 1 0.000000e+00 7.483308e-06 ; 0.373974 -7.483308e-06 2.841750e-05 6.044000e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1075 1185 -CD1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 3.416451e-06 ; 0.350320 -3.416451e-06 9.999938e-01 9.999887e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1082 -CD1_Lyso_138 CH2_Lyso_138 1 0.000000e+00 3.564145e-06 ; 0.351557 -3.564145e-06 9.999882e-01 9.999904e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1083 -CD1_Lyso_138 C_Lyso_138 1 0.000000e+00 4.421174e-06 ; 0.357927 -4.421174e-06 1.000000e+00 9.667398e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1084 -CD1_Lyso_138 O_Lyso_138 1 0.000000e+00 5.440199e-06 ; 0.364168 -5.440199e-06 9.996055e-01 2.993629e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1076 1085 -CD1_Lyso_138 N_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.686732e-01 4.203116e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1076 1086 -CD1_Lyso_138 CA_Lyso_139 1 0.000000e+00 1.075959e-04 ; 0.466999 -1.075959e-04 6.322079e-01 3.423089e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1076 1087 -CD1_Lyso_138 CA_Lyso_141 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.114067e-03 4.705642e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1076 1107 -CD1_Lyso_138 CB_Lyso_141 1 4.547293e-03 3.263813e-05 ; 0.439200 1.583874e-01 8.355585e-02 3.840532e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1076 1108 -CD1_Lyso_138 CG_Lyso_141 1 0.000000e+00 2.353604e-05 ; 0.411444 -2.353604e-05 2.142358e-02 6.118977e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1076 1109 -CD1_Lyso_138 CD_Lyso_141 1 9.789115e-04 3.038879e-06 ; 0.381940 7.883400e-02 1.557251e-02 3.362047e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1110 -CD1_Lyso_138 OE1_Lyso_141 1 5.610857e-04 6.874335e-07 ; 0.327115 1.144900e-01 2.909218e-02 3.139825e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1076 1111 -CD1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 1.103929e-05 ; 0.386288 -1.103929e-05 8.758807e-03 4.466355e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1076 1112 -CD1_Lyso_138 C_Lyso_141 1 0.000000e+00 5.049638e-06 ; 0.361914 -5.049638e-06 2.632500e-06 5.003525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1113 -CD1_Lyso_138 N_Lyso_142 1 1.606871e-03 7.955244e-06 ; 0.412837 8.114255e-02 6.515430e-03 2.492550e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1076 1115 -CD1_Lyso_138 CA_Lyso_142 1 1.439792e-02 1.871107e-04 ; 0.484879 2.769751e-01 2.935981e-01 5.498650e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1076 1116 -CD1_Lyso_138 CB_Lyso_142 1 9.254087e-03 6.666882e-05 ; 0.439472 3.211326e-01 8.638285e-01 1.676700e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1076 1117 -CD1_Lyso_138 OG1_Lyso_142 1 9.895250e-04 7.281430e-07 ; 0.300468 3.361839e-01 9.284801e-01 2.377200e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1076 1118 -CD1_Lyso_138 CG2_Lyso_142 1 5.865109e-03 4.996794e-05 ; 0.451928 1.721079e-01 4.852315e-02 1.708025e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1076 1119 -CD1_Lyso_138 C_Lyso_142 1 0.000000e+00 3.743786e-06 ; 0.353001 -3.743786e-06 7.299250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1076 1120 -CD1_Lyso_138 O_Lyso_142 1 0.000000e+00 8.607473e-07 ; 0.312301 -8.607473e-07 1.026400e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1076 1121 -CD1_Lyso_138 CB_Lyso_145 1 0.000000e+00 7.703243e-06 ; 0.374878 -7.703243e-06 3.220850e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1076 1139 -CD1_Lyso_138 CG_Lyso_145 1 2.925975e-03 2.852531e-05 ; 0.462196 7.503276e-02 5.785565e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1076 1140 -CD1_Lyso_138 CD_Lyso_145 1 0.000000e+00 7.227332e-06 ; 0.372891 -7.227332e-06 5.293100e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1076 1141 -CD1_Lyso_138 CA_Lyso_146 1 1.332629e-02 1.413133e-04 ; 0.468719 3.141776e-01 6.052428e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1076 1149 -CD1_Lyso_138 CB_Lyso_146 1 6.476123e-03 3.246321e-05 ; 0.413694 3.229823e-01 7.182655e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1076 1150 -CD2_Lyso_138 C_Lyso_138 1 0.000000e+00 6.080875e-07 ; 0.303387 -6.080875e-07 9.999960e-01 7.153975e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1084 -CD2_Lyso_138 O_Lyso_138 1 5.146311e-04 7.824379e-07 ; 0.339098 8.462178e-02 9.799688e-01 1.890512e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1077 1085 -CD2_Lyso_138 N_Lyso_139 1 3.761780e-04 4.476284e-07 ; 0.325527 7.903313e-02 9.997666e-01 2.150117e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1077 1086 -CD2_Lyso_138 CA_Lyso_139 1 1.432348e-03 5.819480e-06 ; 0.399459 8.813586e-02 9.998023e-01 1.801378e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1077 1087 -CD2_Lyso_138 CB_Lyso_139 1 6.111833e-03 4.595644e-05 ; 0.442618 2.032060e-01 7.023394e-01 1.350416e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1077 1088 -CD2_Lyso_138 CG_Lyso_139 1 0.000000e+00 5.789846e-06 ; 0.366063 -5.789846e-06 4.075000e-07 1.368832e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1089 -CD2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 6.305273e-07 ; 0.304305 -6.305273e-07 3.706222e-03 5.258022e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1090 -CD2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 6.305273e-07 ; 0.304305 -6.305273e-07 3.706222e-03 5.258022e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1091 -CD2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 5.620914e-06 ; 0.365161 -5.620914e-06 1.807500e-06 3.950370e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1092 -CD2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 5.620914e-06 ; 0.365161 -5.620914e-06 1.807500e-06 3.950370e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1093 -CD2_Lyso_138 C_Lyso_139 1 0.000000e+00 4.220260e-06 ; 0.356543 -4.220260e-06 1.827500e-06 4.650515e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1096 -CD2_Lyso_138 CB_Lyso_141 1 0.000000e+00 8.724000e-06 ; 0.378785 -8.724000e-06 1.310350e-04 1.587955e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1077 1108 -CD2_Lyso_138 OG1_Lyso_142 1 2.736643e-03 1.157305e-05 ; 0.402135 1.617813e-01 3.125644e-02 6.158700e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1077 1118 -CD2_Lyso_138 C_Lyso_145 1 0.000000e+00 4.636175e-06 ; 0.359346 -4.636175e-06 7.537500e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1077 1146 -CD2_Lyso_138 N_Lyso_146 1 2.207005e-03 1.100526e-05 ; 0.413332 1.106487e-01 1.156440e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1077 1148 -CD2_Lyso_138 CA_Lyso_146 1 5.114350e-03 1.923977e-05 ; 0.394368 3.398765e-01 9.976015e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1077 1149 -CD2_Lyso_138 CB_Lyso_146 1 1.953268e-03 2.805798e-06 ; 0.335904 3.399440e-01 9.989112e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1077 1150 -CD2_Lyso_138 CB_Lyso_149 1 0.000000e+00 2.604860e-05 ; 0.414937 -2.604860e-05 1.860000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1077 1175 -CD2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 6.950291e-06 ; 0.371678 -6.950291e-06 7.068025e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1077 1183 -NE1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.305116e-06 ; 0.339019 -2.305116e-06 9.999930e-01 9.999835e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1082 -NE1_Lyso_138 C_Lyso_138 1 0.000000e+00 2.027263e-06 ; 0.335410 -2.027263e-06 9.606217e-01 2.713317e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1084 -NE1_Lyso_138 O_Lyso_138 1 8.940403e-04 2.356232e-06 ; 0.371658 8.480788e-02 3.692001e-01 7.096716e-02 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 1078 1085 -NE1_Lyso_138 N_Lyso_139 1 0.000000e+00 8.751847e-07 ; 0.312734 -8.751847e-07 1.984172e-03 1.240845e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 1078 1086 -NE1_Lyso_138 CA_Lyso_139 1 0.000000e+00 6.696283e-05 ; 0.448903 -6.696283e-05 3.736034e-02 1.350804e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1078 1087 -NE1_Lyso_138 CB_Lyso_141 1 0.000000e+00 5.761395e-06 ; 0.365913 -5.761395e-06 1.317965e-03 4.774550e-03 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1078 1108 -NE1_Lyso_138 CG_Lyso_141 1 0.000000e+00 8.761850e-06 ; 0.378922 -8.761850e-06 3.658625e-04 7.161372e-03 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1078 1109 -NE1_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.612207e-06 ; 0.342571 -2.612207e-06 5.350900e-04 4.447867e-03 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1110 -NE1_Lyso_138 OE1_Lyso_141 1 0.000000e+00 7.426073e-07 ; 0.308482 -7.426073e-07 9.575925e-04 3.136940e-03 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 1078 1111 -NE1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 1.498503e-06 ; 0.327068 -1.498503e-06 4.679400e-04 6.277912e-03 0.005246 0.001345 1.977551e-06 0.485339 True md_ensemble 1078 1112 -NE1_Lyso_138 N_Lyso_142 1 0.000000e+00 1.706367e-06 ; 0.330628 -1.706367e-06 5.408750e-05 3.017475e-04 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 1078 1115 -NE1_Lyso_138 CA_Lyso_142 1 9.900866e-03 1.229981e-04 ; 0.481250 1.992453e-01 6.476247e-02 1.082878e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1078 1116 -NE1_Lyso_138 CB_Lyso_142 1 9.663237e-03 7.093926e-05 ; 0.440853 3.290778e-01 8.086520e-01 1.259382e-03 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1078 1117 -NE1_Lyso_138 OG1_Lyso_142 1 1.152672e-03 9.884428e-07 ; 0.308230 3.360469e-01 9.260103e-01 5.079500e-04 0.005246 0.001345 8.694537e-07 0.453216 True md_ensemble 1078 1118 -NE1_Lyso_138 C_Lyso_142 1 0.000000e+00 3.624147e-06 ; 0.352047 -3.624147e-06 5.500000e-06 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1120 -NE1_Lyso_138 CA_Lyso_145 1 5.199750e-03 6.421909e-05 ; 0.480781 1.052545e-01 1.041284e-02 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1078 1138 -NE1_Lyso_138 CB_Lyso_145 1 6.050370e-03 4.726398e-05 ; 0.445442 1.936304e-01 5.806385e-02 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1078 1139 -NE1_Lyso_138 CG_Lyso_145 1 6.912025e-03 4.264028e-05 ; 0.428255 2.801113e-01 3.120602e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1078 1140 -NE1_Lyso_138 CD_Lyso_145 1 7.100652e-03 5.218766e-05 ; 0.440939 2.415287e-01 1.473695e-01 0.000000e+00 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1078 1141 -NE1_Lyso_138 NE_Lyso_145 1 0.000000e+00 1.597088e-06 ; 0.328809 -1.597088e-06 1.014750e-04 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 1078 1142 -NE1_Lyso_138 C_Lyso_145 1 2.742883e-03 1.385562e-05 ; 0.414225 1.357465e-01 1.883972e-02 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1146 -NE1_Lyso_138 O_Lyso_145 1 0.000000e+00 8.526976e-07 ; 0.312056 -8.526976e-07 1.292125e-04 0.000000e+00 0.005246 0.001345 6.296088e-07 0.441188 True md_ensemble 1078 1147 -NE1_Lyso_138 N_Lyso_146 1 3.464651e-03 1.162884e-05 ; 0.386942 2.580611e-01 2.032469e-01 0.000000e+00 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 1078 1148 -NE1_Lyso_138 CA_Lyso_146 1 5.424854e-03 2.171147e-05 ; 0.398459 3.388651e-01 9.781727e-01 0.000000e+00 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1078 1149 -NE1_Lyso_138 CB_Lyso_146 1 3.682503e-03 1.006374e-05 ; 0.373912 3.368735e-01 9.410158e-01 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 1078 1150 -NE1_Lyso_138 C_Lyso_146 1 0.000000e+00 2.963575e-06 ; 0.346193 -2.963575e-06 5.000750e-05 0.000000e+00 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1078 1151 -NE1_Lyso_138 CG1_Lyso_149 1 0.000000e+00 6.110272e-06 ; 0.367710 -6.110272e-06 1.331250e-05 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 1078 1176 -NE1_Lyso_138 CG2_Lyso_149 1 0.000000e+00 5.523218e-06 ; 0.364627 -5.523218e-06 3.914750e-05 0.000000e+00 0.005246 0.001345 3.598319e-06 0.510164 True md_ensemble 1078 1177 -CE2_Lyso_138 C_Lyso_138 1 1.468545e-03 5.891097e-06 ; 0.398613 9.152047e-02 9.905654e-01 1.671055e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1079 1084 -CE2_Lyso_138 O_Lyso_138 1 1.172244e-03 3.581626e-06 ; 0.380929 9.591710e-02 2.681906e-01 4.153570e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1079 1085 -CE2_Lyso_138 N_Lyso_139 1 1.483643e-03 6.929631e-06 ; 0.408849 7.941252e-02 2.281528e-01 4.870632e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1079 1086 -CE2_Lyso_138 CA_Lyso_139 1 5.561641e-03 6.261773e-05 ; 0.473423 1.234948e-01 7.279746e-01 6.594778e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1087 -CE2_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.069177e-06 ; 0.317995 -1.069177e-06 3.625840e-03 5.615160e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1088 -CE2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 5.233076e-06 ; 0.362991 -5.233076e-06 2.667500e-06 2.173302e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1079 1090 -CE2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 5.233076e-06 ; 0.362991 -5.233076e-06 2.667500e-06 2.173302e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1079 1091 -CE2_Lyso_138 CB_Lyso_141 1 0.000000e+00 9.507801e-06 ; 0.381511 -9.507801e-06 9.249250e-05 2.540212e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1108 -CE2_Lyso_138 CG_Lyso_141 1 0.000000e+00 8.475460e-06 ; 0.377874 -8.475460e-06 2.842500e-06 5.318280e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1109 -CE2_Lyso_138 CA_Lyso_142 1 0.000000e+00 1.766039e-05 ; 0.401714 -1.766039e-05 1.302725e-04 9.528725e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1116 -CE2_Lyso_138 CB_Lyso_142 1 1.292828e-02 1.823173e-04 ; 0.491528 2.291890e-01 1.159308e-01 1.297335e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1117 -CE2_Lyso_138 OG1_Lyso_142 1 3.863181e-03 1.302822e-05 ; 0.387249 2.863815e-01 3.525258e-01 4.744775e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1079 1118 -CE2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 7.074211e-06 ; 0.372226 -7.074211e-06 5.036500e-05 6.335425e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1079 1119 -CE2_Lyso_138 O_Lyso_142 1 0.000000e+00 1.174541e-06 ; 0.320496 -1.174541e-06 8.351500e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1079 1121 -CE2_Lyso_138 CA_Lyso_145 1 5.017885e-03 7.478867e-05 ; 0.496081 8.416772e-02 6.910202e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1138 -CE2_Lyso_138 CB_Lyso_145 1 3.344513e-03 3.370529e-05 ; 0.464759 8.296745e-02 6.750787e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1139 -CE2_Lyso_138 CG_Lyso_145 1 8.133754e-03 7.382131e-05 ; 0.456718 2.240476e-01 1.049010e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1140 -CE2_Lyso_138 CD_Lyso_145 1 3.248601e-03 2.826537e-05 ; 0.453516 9.334223e-02 8.259802e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1141 -CE2_Lyso_138 C_Lyso_145 1 5.564817e-03 3.354843e-05 ; 0.426616 2.307648e-01 1.195380e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1079 1146 -CE2_Lyso_138 N_Lyso_146 1 4.294158e-03 1.438715e-05 ; 0.386826 3.204211e-01 6.833694e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1079 1148 -CE2_Lyso_138 CA_Lyso_146 1 2.187319e-03 3.518040e-06 ; 0.342293 3.399878e-01 9.997620e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1149 -CE2_Lyso_138 CB_Lyso_146 1 1.613385e-03 1.914222e-06 ; 0.325369 3.399565e-01 9.991551e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1079 1150 -CE2_Lyso_138 C_Lyso_146 1 6.247609e-03 3.916138e-05 ; 0.429395 2.491780e-01 1.710041e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1079 1151 -CE2_Lyso_138 O_Lyso_146 1 0.000000e+00 8.394744e-07 ; 0.311650 -8.394744e-07 1.216692e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1079 1152 -CE2_Lyso_138 CB_Lyso_149 1 1.470034e-02 1.648653e-04 ; 0.473115 3.276915e-01 7.871442e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1079 1175 -CE2_Lyso_138 CG1_Lyso_149 1 8.668178e-03 7.172076e-05 ; 0.449731 2.619092e-01 2.190391e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1079 1176 -CE2_Lyso_138 CG2_Lyso_149 1 5.073263e-03 4.244850e-05 ; 0.450570 1.515836e-01 2.563419e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1079 1177 -CE2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 7.948094e-06 ; 0.375856 -7.948094e-06 2.494450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1079 1183 -CE2_Lyso_138 CD_Lyso_150 1 0.000000e+00 5.398363e-06 ; 0.363933 -5.398363e-06 5.251400e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1079 1185 -CE3_Lyso_138 C_Lyso_138 1 0.000000e+00 2.492458e-06 ; 0.341234 -2.492458e-06 9.987852e-01 3.114134e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1084 -CE3_Lyso_138 O_Lyso_138 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.850920e-01 1.087725e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1080 1085 -CE3_Lyso_138 N_Lyso_139 1 4.399586e-04 4.182804e-07 ; 0.313576 1.156901e-01 9.960251e-01 1.050183e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1080 1086 -CE3_Lyso_138 CA_Lyso_139 1 1.139027e-03 2.810439e-06 ; 0.367598 1.154075e-01 9.983580e-01 1.058443e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1080 1087 -CE3_Lyso_138 CB_Lyso_139 1 2.469782e-03 7.127643e-06 ; 0.377324 2.139495e-01 9.705125e-01 1.514235e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1080 1088 -CE3_Lyso_138 CG_Lyso_139 1 3.626848e-03 2.116502e-05 ; 0.424308 1.553746e-01 1.463830e-01 7.134257e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1089 -CE3_Lyso_138 CD1_Lyso_139 1 1.816503e-03 6.174005e-06 ; 0.387753 1.336119e-01 1.504561e-01 1.119577e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1090 -CE3_Lyso_138 CD2_Lyso_139 1 1.816503e-03 6.174005e-06 ; 0.387753 1.336119e-01 1.504561e-01 1.119577e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1091 -CE3_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.757557e-06 ; 0.331443 -1.757557e-06 5.207065e-03 1.138876e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1092 -CE3_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.757557e-06 ; 0.331443 -1.757557e-06 5.207065e-03 1.138876e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1093 -CE3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 6.346598e-06 ; 0.368874 -6.346598e-06 7.500000e-09 8.367365e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1094 -CE3_Lyso_138 C_Lyso_139 1 0.000000e+00 2.088096e-06 ; 0.336237 -2.088096e-06 1.023472e-03 3.192318e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1096 -CE3_Lyso_138 N_Lyso_146 1 0.000000e+00 2.001813e-06 ; 0.335057 -2.001813e-06 1.544625e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1080 1148 -CE3_Lyso_138 CA_Lyso_146 1 5.368306e-03 2.119825e-05 ; 0.397567 3.398713e-01 9.975008e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1080 1149 -CE3_Lyso_138 CB_Lyso_146 1 1.951134e-03 2.799522e-06 ; 0.335840 3.399618e-01 9.992576e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1080 1150 -CE3_Lyso_138 C_Lyso_146 1 4.807521e-03 3.129933e-05 ; 0.432118 1.846066e-01 4.871914e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1080 1151 -CE3_Lyso_138 O_Lyso_146 1 0.000000e+00 8.334077e-07 ; 0.311462 -8.334077e-07 1.277160e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1080 1152 -CE3_Lyso_138 CB_Lyso_149 1 0.000000e+00 1.917078e-05 ; 0.404470 -1.917078e-05 6.061500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1080 1175 -CE3_Lyso_138 CG1_Lyso_149 1 0.000000e+00 7.402467e-06 ; 0.373635 -7.402467e-06 3.182000e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1080 1176 -CE3_Lyso_138 CB_Lyso_150 1 3.942649e-03 5.507068e-05 ; 0.490744 7.056606e-02 5.304255e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1080 1182 -CE3_Lyso_138 CG1_Lyso_150 1 9.844645e-03 7.784445e-05 ; 0.446346 3.112523e-01 5.717744e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1080 1183 -CE3_Lyso_138 CD_Lyso_150 1 7.177991e-03 4.060675e-05 ; 0.422117 3.172105e-01 6.420110e-01 6.139750e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1080 1185 -CZ2_Lyso_138 O_Lyso_138 1 0.000000e+00 1.003881e-06 ; 0.316330 -1.003881e-06 3.268350e-04 6.369450e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1081 1085 -CZ2_Lyso_138 N_Lyso_139 1 0.000000e+00 2.532346e-06 ; 0.341686 -2.532346e-06 1.509250e-05 4.276525e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1081 1086 -CZ2_Lyso_138 CA_Lyso_139 1 7.486453e-03 1.010554e-04 ; 0.487956 1.386541e-01 9.659736e-02 6.516715e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1087 -CZ2_Lyso_138 CB_Lyso_139 1 0.000000e+00 7.425866e-06 ; 0.373734 -7.425866e-06 4.302400e-04 7.314925e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1081 1088 -CZ2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.584515e-06 ; 0.351724 -3.584515e-06 1.094625e-04 9.453175e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1081 1090 -CZ2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.584515e-06 ; 0.351724 -3.584515e-06 1.094625e-04 9.453175e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1081 1091 -CZ2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.597337e-05 ; 0.398367 -1.597337e-05 5.029475e-04 2.209180e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1117 -CZ2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 9.237564e-06 ; 0.380595 -9.237564e-06 4.077500e-06 2.245340e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1081 1119 -CZ2_Lyso_138 CA_Lyso_145 1 1.326969e-02 1.858656e-04 ; 0.490972 2.368440e-01 1.345382e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1138 -CZ2_Lyso_138 CB_Lyso_145 1 5.792535e-03 5.756424e-05 ; 0.463675 1.457218e-01 2.287264e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1081 1139 -CZ2_Lyso_138 CG_Lyso_145 1 9.568060e-03 8.010538e-05 ; 0.450616 2.857104e-01 3.479553e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1081 1140 -CZ2_Lyso_138 CD_Lyso_145 1 4.090715e-03 3.145997e-05 ; 0.444283 1.329781e-01 1.785234e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1081 1141 -CZ2_Lyso_138 NE_Lyso_145 1 0.000000e+00 2.020498e-06 ; 0.335316 -2.020498e-06 1.423150e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1081 1142 -CZ2_Lyso_138 C_Lyso_145 1 5.457911e-03 2.287354e-05 ; 0.401530 3.255814e-01 7.554995e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1081 1146 -CZ2_Lyso_138 O_Lyso_145 1 3.005808e-03 8.033968e-06 ; 0.372530 2.811463e-01 3.184046e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1081 1147 -CZ2_Lyso_138 N_Lyso_146 1 2.891911e-03 6.199643e-06 ; 0.359085 3.372432e-01 9.478044e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1081 1148 -CZ2_Lyso_138 CA_Lyso_146 1 9.384661e-04 6.475889e-07 ; 0.297267 3.399991e-01 9.999833e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1149 -CZ2_Lyso_138 CB_Lyso_146 1 1.485216e-03 1.621999e-06 ; 0.320905 3.399917e-01 9.998386e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1081 1150 -CZ2_Lyso_138 C_Lyso_146 1 4.346092e-03 1.396823e-05 ; 0.384156 3.380620e-01 9.630167e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1081 1151 -CZ2_Lyso_138 O_Lyso_146 1 2.996458e-03 6.876996e-06 ; 0.363188 3.264056e-01 7.677063e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1081 1152 -CZ2_Lyso_138 CA_Lyso_149 1 1.412021e-02 1.506549e-04 ; 0.469199 3.308561e-01 8.371035e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1174 -CZ2_Lyso_138 CB_Lyso_149 1 2.699992e-03 5.360338e-06 ; 0.354518 3.399952e-01 9.999059e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1175 -CZ2_Lyso_138 CG1_Lyso_149 1 2.466612e-03 4.477886e-06 ; 0.349271 3.396789e-01 9.937760e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1081 1176 -CZ2_Lyso_138 CG2_Lyso_149 1 4.419473e-03 1.443670e-05 ; 0.385197 3.382308e-01 9.661831e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1081 1177 -CZ2_Lyso_138 C_Lyso_149 1 0.000000e+00 2.965837e-06 ; 0.346215 -2.965837e-06 5.282975e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1081 1178 -CZ2_Lyso_138 CB_Lyso_150 1 6.435471e-03 8.493989e-05 ; 0.486133 1.218959e-01 1.439149e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1081 1182 -CZ2_Lyso_138 CG1_Lyso_150 1 1.013195e-02 8.979983e-05 ; 0.454915 2.857924e-01 3.485101e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1081 1183 -CZ2_Lyso_138 CD_Lyso_150 1 6.928680e-03 5.598944e-05 ; 0.447963 2.143556e-01 8.688215e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1081 1185 -CZ3_Lyso_138 C_Lyso_138 1 2.859569e-03 1.744867e-05 ; 0.427475 1.171598e-01 1.647335e-01 1.687969e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1084 -CZ3_Lyso_138 O_Lyso_138 1 0.000000e+00 4.802059e-07 ; 0.297476 -4.802059e-07 7.228300e-04 1.468178e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1082 1085 -CZ3_Lyso_138 N_Lyso_139 1 3.821432e-03 1.499549e-05 ; 0.397151 2.434623e-01 3.984453e-01 3.502062e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1082 1086 -CZ3_Lyso_138 CA_Lyso_139 1 4.486403e-03 2.681875e-05 ; 0.426014 1.876282e-01 9.042407e-01 2.353748e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1087 -CZ3_Lyso_138 CB_Lyso_139 1 4.670391e-03 2.116502e-05 ; 0.406797 2.576487e-01 7.244819e-01 4.832575e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1082 1088 -CZ3_Lyso_138 CG_Lyso_139 1 5.164886e-03 2.811182e-05 ; 0.419409 2.372316e-01 1.355560e-01 1.329632e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1089 -CZ3_Lyso_138 CD1_Lyso_139 1 1.794804e-03 4.206052e-06 ; 0.364454 1.914693e-01 2.106826e-01 5.089392e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1090 -CZ3_Lyso_138 CD2_Lyso_139 1 1.794804e-03 4.206052e-06 ; 0.364454 1.914693e-01 2.106826e-01 5.089392e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1091 -CZ3_Lyso_138 CE1_Lyso_139 1 1.400146e-03 5.428461e-06 ; 0.396355 9.028381e-02 4.184145e-02 7.230327e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1092 -CZ3_Lyso_138 CE2_Lyso_139 1 1.400146e-03 5.428461e-06 ; 0.396355 9.028381e-02 4.184145e-02 7.230327e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1093 -CZ3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.784344e-06 ; 0.344398 -2.784344e-06 1.230750e-04 5.512680e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1094 -CZ3_Lyso_138 C_Lyso_145 1 0.000000e+00 3.865491e-06 ; 0.353943 -3.865491e-06 5.355500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1146 -CZ3_Lyso_138 N_Lyso_146 1 1.959350e-03 9.523911e-06 ; 0.411576 1.007740e-01 9.544017e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1082 1148 -CZ3_Lyso_138 CA_Lyso_146 1 2.601486e-03 4.976365e-06 ; 0.352329 3.399935e-01 9.998740e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1149 -CZ3_Lyso_138 CB_Lyso_146 1 1.677081e-03 2.068336e-06 ; 0.327475 3.399593e-01 9.992093e-01 2.499450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1082 1150 -CZ3_Lyso_138 C_Lyso_146 1 5.042646e-03 1.919508e-05 ; 0.395144 3.311822e-01 8.424288e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1151 -CZ3_Lyso_138 O_Lyso_146 1 2.699243e-03 5.613169e-06 ; 0.357268 3.245008e-01 7.397907e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1082 1152 -CZ3_Lyso_138 N_Lyso_147 1 0.000000e+00 2.412885e-06 ; 0.340313 -2.412885e-06 2.548000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1082 1153 -CZ3_Lyso_138 CA_Lyso_147 1 0.000000e+00 2.018555e-05 ; 0.406213 -2.018555e-05 3.625250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1154 -CZ3_Lyso_138 CB_Lyso_149 1 1.406382e-02 1.491002e-04 ; 0.468701 3.316412e-01 8.499818e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1175 -CZ3_Lyso_138 CG1_Lyso_149 1 8.714518e-03 6.078871e-05 ; 0.437116 3.123229e-01 5.838027e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1082 1176 -CZ3_Lyso_138 C_Lyso_149 1 0.000000e+00 4.460093e-06 ; 0.358189 -4.460093e-06 1.179750e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1082 1178 -CZ3_Lyso_138 CA_Lyso_150 1 1.440972e-02 1.943276e-04 ; 0.487880 2.671261e-01 2.424256e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1181 -CZ3_Lyso_138 CB_Lyso_150 1 1.170711e-02 1.034695e-04 ; 0.454702 3.311520e-01 8.419342e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1082 1182 -CZ3_Lyso_138 CG1_Lyso_150 1 2.188550e-03 3.530202e-06 ; 0.342458 3.391980e-01 9.845253e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1082 1183 -CZ3_Lyso_138 CG2_Lyso_150 1 3.127793e-03 2.320292e-05 ; 0.441622 1.054080e-01 1.044396e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1082 1184 -CZ3_Lyso_138 CD_Lyso_150 1 2.278422e-03 3.825618e-06 ; 0.344756 3.392397e-01 9.853245e-01 1.050625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1082 1185 -CH2_Lyso_138 C_Lyso_138 1 0.000000e+00 3.386274e-06 ; 0.350061 -3.386274e-06 1.812650e-04 1.863575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1084 -CH2_Lyso_138 O_Lyso_138 1 0.000000e+00 1.551835e-06 ; 0.328023 -1.551835e-06 4.090000e-06 5.929250e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1083 1085 -CH2_Lyso_138 N_Lyso_139 1 0.000000e+00 1.964074e-06 ; 0.334526 -1.964074e-06 1.822525e-04 1.839750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1083 1086 -CH2_Lyso_138 CA_Lyso_139 1 1.067979e-02 1.277038e-04 ; 0.478197 2.232860e-01 2.569062e-01 3.342867e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1087 -CH2_Lyso_138 CB_Lyso_139 1 6.774837e-03 6.175969e-05 ; 0.457054 1.857944e-01 4.985748e-02 9.159050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1083 1088 -CH2_Lyso_138 CG_Lyso_139 1 0.000000e+00 3.005136e-06 ; 0.346595 -3.005136e-06 4.780300e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1089 -CH2_Lyso_138 CD1_Lyso_139 1 4.007680e-03 1.991906e-05 ; 0.413107 2.015846e-01 6.777643e-02 8.224700e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1090 -CH2_Lyso_138 CD2_Lyso_139 1 4.007680e-03 1.991906e-05 ; 0.413107 2.015846e-01 6.777643e-02 8.224700e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1091 -CH2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 4.233871e-05 ; 0.432077 -4.233871e-05 6.153235e-03 1.775985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1092 -CH2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 4.233871e-05 ; 0.432077 -4.233871e-05 6.153235e-03 1.775985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1093 -CH2_Lyso_138 CA_Lyso_145 1 0.000000e+00 1.661302e-05 ; 0.399672 -1.661302e-05 2.214450e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1138 -CH2_Lyso_138 CB_Lyso_145 1 0.000000e+00 1.008638e-05 ; 0.383393 -1.008638e-05 2.677000e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1083 1139 -CH2_Lyso_138 CG_Lyso_145 1 0.000000e+00 7.247266e-06 ; 0.372976 -7.247266e-06 5.184100e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1083 1140 -CH2_Lyso_138 CD_Lyso_145 1 0.000000e+00 9.156143e-06 ; 0.380314 -9.156143e-06 7.068750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1083 1141 -CH2_Lyso_138 C_Lyso_145 1 5.929732e-03 3.573764e-05 ; 0.426594 2.459712e-01 1.606663e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1146 -CH2_Lyso_138 O_Lyso_145 1 2.521631e-03 8.524178e-06 ; 0.387402 1.864879e-01 5.053440e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1083 1147 -CH2_Lyso_138 N_Lyso_146 1 4.550664e-03 1.647993e-05 ; 0.391874 3.141480e-01 6.048936e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1083 1148 -CH2_Lyso_138 CA_Lyso_146 1 1.004725e-03 7.422657e-07 ; 0.300667 3.399968e-01 9.999371e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1149 -CH2_Lyso_138 CB_Lyso_146 1 1.475112e-03 1.600021e-06 ; 0.320541 3.399886e-01 9.997780e-01 2.497675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1083 1150 -CH2_Lyso_138 C_Lyso_146 1 2.544371e-03 4.766094e-06 ; 0.351100 3.395770e-01 9.918083e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1151 -CH2_Lyso_138 O_Lyso_146 1 1.127185e-03 9.357106e-07 ; 0.306566 3.394604e-01 9.895628e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1083 1152 -CH2_Lyso_138 N_Lyso_147 1 0.000000e+00 1.666470e-06 ; 0.329977 -1.666470e-06 6.718475e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1083 1153 -CH2_Lyso_138 CA_Lyso_147 1 0.000000e+00 1.445580e-05 ; 0.395066 -1.445580e-05 6.604475e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1154 -CH2_Lyso_138 N_Lyso_149 1 0.000000e+00 2.133042e-06 ; 0.336835 -2.133042e-06 8.689250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1083 1173 -CH2_Lyso_138 CA_Lyso_149 1 1.085093e-02 8.697328e-05 ; 0.447356 3.384449e-01 9.702139e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1174 -CH2_Lyso_138 CB_Lyso_149 1 2.561097e-03 4.823045e-06 ; 0.351411 3.399935e-01 9.998743e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1175 -CH2_Lyso_138 CG1_Lyso_149 1 1.869977e-03 2.573033e-06 ; 0.333504 3.397559e-01 9.952642e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1083 1176 -CH2_Lyso_138 CG2_Lyso_149 1 5.104120e-03 1.992149e-05 ; 0.396796 3.269338e-01 7.756313e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1083 1177 -CH2_Lyso_138 C_Lyso_149 1 6.448406e-03 3.893135e-05 ; 0.426718 2.670209e-01 2.419302e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1083 1178 -CH2_Lyso_138 N_Lyso_150 1 4.700209e-03 1.795120e-05 ; 0.395363 3.076670e-01 5.332695e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1083 1180 -CH2_Lyso_138 CA_Lyso_150 1 1.389241e-02 1.463765e-04 ; 0.468219 3.296276e-01 8.173444e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1181 -CH2_Lyso_138 CB_Lyso_150 1 1.052666e-02 8.241341e-05 ; 0.445606 3.361427e-01 9.277371e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1083 1182 -CH2_Lyso_138 CG1_Lyso_150 1 2.641134e-03 5.147147e-06 ; 0.353424 3.388086e-01 9.770995e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1083 1183 -CH2_Lyso_138 CG2_Lyso_150 1 3.109378e-03 2.456115e-05 ; 0.446268 9.840985e-02 9.115192e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1083 1184 -CH2_Lyso_138 CD_Lyso_150 1 3.230451e-03 7.711195e-06 ; 0.365575 3.383332e-01 9.681087e-01 2.357775e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1083 1185 - C_Lyso_138 CG_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.999561e-01 9.458769e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1089 - C_Lyso_138 CD1_Lyso_139 1 0.000000e+00 4.699266e-06 ; 0.359751 -4.699266e-06 2.417850e-03 5.064478e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1090 - C_Lyso_138 CD2_Lyso_139 1 0.000000e+00 4.699266e-06 ; 0.359751 -4.699266e-06 2.417850e-03 5.064478e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1091 - C_Lyso_138 O_Lyso_139 1 0.000000e+00 7.460044e-06 ; 0.373877 -7.460044e-06 9.987305e-01 8.952634e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1084 1097 - C_Lyso_138 N_Lyso_140 1 0.000000e+00 5.229908e-07 ; 0.299600 -5.229908e-07 1.000000e+00 9.420907e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1084 1098 - C_Lyso_138 CA_Lyso_140 1 0.000000e+00 3.127354e-06 ; 0.347748 -3.127354e-06 9.999966e-01 7.447236e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1099 - C_Lyso_138 CB_Lyso_140 1 0.000000e+00 1.564584e-05 ; 0.397680 -1.564584e-05 3.644091e-01 1.625034e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1084 1100 - C_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.381629e-06 ; 0.324862 -1.381629e-06 3.032500e-06 4.408640e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1084 1102 - C_Lyso_138 ND2_Lyso_140 1 0.000000e+00 3.593892e-06 ; 0.351801 -3.593892e-06 4.430000e-05 6.197032e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1084 1103 - C_Lyso_138 C_Lyso_140 1 3.087509e-03 1.329219e-05 ; 0.403334 1.792916e-01 9.909931e-01 3.033537e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1104 - C_Lyso_138 N_Lyso_141 1 1.639943e-03 2.176946e-06 ; 0.331515 3.088514e-01 9.999581e-01 2.464477e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1084 1106 - C_Lyso_138 CA_Lyso_141 1 4.839027e-03 2.074427e-05 ; 0.403048 2.822006e-01 9.999956e-01 4.138167e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1107 - C_Lyso_138 CB_Lyso_141 1 3.823842e-03 1.194281e-05 ; 0.382327 3.060789e-01 9.831138e-01 2.557175e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1084 1108 - C_Lyso_138 CG_Lyso_141 1 4.112465e-03 2.100755e-05 ; 0.414998 2.012654e-01 2.867604e-01 5.725700e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1084 1109 - C_Lyso_138 CD_Lyso_141 1 3.248524e-03 1.744712e-05 ; 0.418478 1.512128e-01 2.544999e-02 5.266675e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1110 - C_Lyso_138 OE1_Lyso_141 1 1.645635e-03 4.678333e-06 ; 0.376380 1.447158e-01 2.242956e-02 2.273250e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1084 1111 - C_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.950398e-05 ; 0.419266 -2.950398e-05 6.534120e-03 2.095997e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1084 1112 - C_Lyso_138 C_Lyso_141 1 7.769678e-03 4.797782e-05 ; 0.428325 3.145615e-01 6.097768e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1113 - C_Lyso_138 N_Lyso_142 1 3.420154e-03 8.649921e-06 ; 0.369114 3.380797e-01 9.633479e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1084 1115 - C_Lyso_138 CA_Lyso_142 1 1.129103e-02 9.453259e-05 ; 0.450617 3.371517e-01 9.461198e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1116 - C_Lyso_138 CB_Lyso_142 1 1.378451e-02 1.477632e-04 ; 0.469565 3.214819e-01 6.976128e-01 5.000675e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1117 - C_Lyso_138 OG1_Lyso_142 1 3.110311e-03 7.916553e-06 ; 0.369506 3.055002e-01 5.112674e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1084 1118 - C_Lyso_138 CG2_Lyso_142 1 0.000000e+00 6.146940e-06 ; 0.367893 -6.146940e-06 1.842825e-04 7.336450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1084 1119 - C_Lyso_138 C_Lyso_142 1 6.341854e-03 3.914585e-05 ; 0.428297 2.568542e-01 1.985328e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1084 1120 - C_Lyso_138 O_Lyso_142 1 2.000975e-03 7.232768e-06 ; 0.391751 1.383945e-01 1.983522e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1084 1121 - C_Lyso_138 N_Lyso_143 1 0.000000e+00 2.703325e-06 ; 0.343551 -2.703325e-06 7.132500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1084 1122 - C_Lyso_138 CA_Lyso_143 1 1.122749e-02 1.600099e-04 ; 0.492392 1.969510e-01 6.193669e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1123 - C_Lyso_138 CD_Lyso_143 1 0.000000e+00 7.760981e-06 ; 0.375111 -7.760981e-06 9.984500e-05 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1084 1126 - C_Lyso_138 CA_Lyso_146 1 1.556275e-02 2.156967e-04 ; 0.490109 2.807172e-01 3.157589e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1084 1149 - C_Lyso_138 CB_Lyso_146 1 4.132310e-03 1.256204e-05 ; 0.380608 3.398330e-01 9.967587e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1084 1150 - O_Lyso_138 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1085 - O_Lyso_138 CB_Lyso_139 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999891e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1085 1088 - O_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.874411e-06 ; 0.354011 -3.874411e-06 1.825000e-07 2.048431e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1090 - O_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.874411e-06 ; 0.354011 -3.874411e-06 1.825000e-07 2.048431e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1091 - O_Lyso_138 C_Lyso_139 1 0.000000e+00 5.068236e-07 ; 0.298817 -5.068236e-07 1.000000e+00 9.760073e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1096 - O_Lyso_138 O_Lyso_139 1 0.000000e+00 4.798041e-06 ; 0.360376 -4.798041e-06 9.999953e-01 8.547301e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1097 - O_Lyso_138 N_Lyso_140 1 0.000000e+00 6.158316e-07 ; 0.303707 -6.158316e-07 9.999550e-01 5.856103e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1085 1098 - O_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.343463e-06 ; 0.339486 -2.343463e-06 9.995383e-01 4.502849e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1099 - O_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.294015e-06 ; 0.338883 -2.294015e-06 1.118752e-03 1.607930e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1085 1100 - O_Lyso_138 OD1_Lyso_140 1 0.000000e+00 9.158106e-06 ; 0.380321 -9.158106e-06 1.217400e-04 2.193013e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1102 - O_Lyso_138 C_Lyso_140 1 1.487635e-03 2.758699e-06 ; 0.350511 2.005527e-01 9.763173e-01 1.976602e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1104 - O_Lyso_138 O_Lyso_140 1 2.128485e-03 1.348511e-05 ; 0.430161 8.398978e-02 4.129245e-01 8.064456e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1105 - O_Lyso_138 N_Lyso_141 1 4.169273e-04 1.558898e-07 ; 0.268406 2.787681e-01 9.995599e-01 4.421868e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1085 1106 - O_Lyso_138 CA_Lyso_141 1 1.300972e-03 1.624040e-06 ; 0.328137 2.605427e-01 9.999753e-01 6.305220e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1107 - O_Lyso_138 CB_Lyso_141 1 1.187314e-03 1.331805e-06 ; 0.322339 2.646248e-01 9.839659e-01 5.730832e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1085 1108 - O_Lyso_138 CG_Lyso_141 1 1.146037e-03 2.037492e-06 ; 0.348056 1.611542e-01 2.248565e-01 9.793873e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1085 1109 - O_Lyso_138 CD_Lyso_141 1 0.000000e+00 8.414422e-06 ; 0.377646 -8.414422e-06 6.650125e-03 2.196225e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1110 - O_Lyso_138 OE1_Lyso_141 1 1.919190e-03 6.442509e-06 ; 0.386951 1.429292e-01 1.008158e-01 6.258755e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1111 - O_Lyso_138 NE2_Lyso_141 1 0.000000e+00 6.374240e-07 ; 0.304581 -6.374240e-07 1.563640e-03 5.378445e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1085 1112 - O_Lyso_138 C_Lyso_141 1 1.985000e-03 2.902901e-06 ; 0.336908 3.393350e-01 9.871524e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1113 - O_Lyso_138 O_Lyso_141 1 7.157945e-03 4.915787e-05 ; 0.435981 2.605695e-01 4.162112e-01 2.623000e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1114 - O_Lyso_138 N_Lyso_142 1 4.059096e-04 1.212277e-07 ; 0.258541 3.397793e-01 9.957183e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1085 1115 - O_Lyso_138 CA_Lyso_142 1 1.993243e-03 2.927698e-06 ; 0.337153 3.392613e-01 9.857377e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1116 - O_Lyso_138 CB_Lyso_142 1 3.396573e-03 8.522583e-06 ; 0.368628 3.384158e-01 9.696644e-01 2.599275e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1117 - O_Lyso_138 OG1_Lyso_142 1 5.986739e-04 2.671469e-07 ; 0.276435 3.354057e-01 9.145363e-01 5.590000e-05 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1085 1118 - O_Lyso_138 CG2_Lyso_142 1 2.727951e-03 1.225990e-05 ; 0.406233 1.517491e-01 2.571680e-02 7.523925e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1085 1119 - O_Lyso_138 C_Lyso_142 1 1.977691e-03 2.913662e-06 ; 0.337324 3.355966e-01 9.179384e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1085 1120 - O_Lyso_138 O_Lyso_142 1 1.997995e-03 2.945396e-06 ; 0.337358 3.388327e-01 9.775573e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1121 - O_Lyso_138 N_Lyso_143 1 2.279488e-03 5.671688e-06 ; 0.368111 2.290351e-01 1.155844e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1085 1122 - O_Lyso_138 CA_Lyso_143 1 7.607219e-03 4.891056e-05 ; 0.431217 2.957939e-01 4.233291e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1123 - O_Lyso_138 CB_Lyso_143 1 0.000000e+00 3.165984e-06 ; 0.348104 -3.165984e-06 7.440000e-06 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1085 1124 - O_Lyso_138 CG_Lyso_143 1 0.000000e+00 2.717940e-06 ; 0.343706 -2.717940e-06 3.956750e-05 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1085 1125 - O_Lyso_138 CD_Lyso_143 1 3.454777e-03 1.746773e-05 ; 0.414288 1.708218e-01 3.726376e-02 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1085 1126 - O_Lyso_138 O_Lyso_143 1 0.000000e+00 5.439190e-06 ; 0.364162 -5.439190e-06 6.225000e-06 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1085 1128 - O_Lyso_138 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1133 - O_Lyso_138 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1136 - O_Lyso_138 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1147 - O_Lyso_138 CA_Lyso_146 1 7.932362e-03 6.212195e-05 ; 0.445629 2.532212e-01 1.849911e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1085 1149 - O_Lyso_138 CB_Lyso_146 1 2.123534e-03 3.327392e-06 ; 0.340806 3.388087e-01 9.771003e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1085 1150 - O_Lyso_138 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1152 - O_Lyso_138 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1161 - O_Lyso_138 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1172 - O_Lyso_138 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1179 - O_Lyso_138 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1187 - O_Lyso_138 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1194 - O_Lyso_138 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1201 - O_Lyso_138 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1206 - O_Lyso_138 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1217 - O_Lyso_138 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1224 - O_Lyso_138 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1228 - O_Lyso_138 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1235 - O_Lyso_138 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1249 - O_Lyso_138 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1085 1254 - O_Lyso_138 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1085 1255 - O_Lyso_138 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1257 - O_Lyso_138 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1262 - O_Lyso_138 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1085 1274 - O_Lyso_138 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1085 1283 - O_Lyso_138 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1085 1284 - N_Lyso_139 CD1_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.877553e-01 8.291891e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1090 - N_Lyso_139 CD2_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.877553e-01 8.291891e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1091 - N_Lyso_139 CE1_Lyso_139 1 0.000000e+00 2.471147e-06 ; 0.340990 -2.471147e-06 1.011500e-05 2.507177e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1092 - N_Lyso_139 CE2_Lyso_139 1 0.000000e+00 2.471147e-06 ; 0.340990 -2.471147e-06 1.011500e-05 2.507177e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1093 - N_Lyso_139 CA_Lyso_140 1 0.000000e+00 4.247427e-06 ; 0.356733 -4.247427e-06 9.999999e-01 9.998836e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1086 1099 - N_Lyso_139 CB_Lyso_140 1 0.000000e+00 6.384175e-06 ; 0.369056 -6.384175e-06 3.503530e-01 2.260112e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1086 1100 - N_Lyso_139 CG_Lyso_140 1 0.000000e+00 1.526273e-06 ; 0.327569 -1.526273e-06 5.544250e-05 2.589811e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1101 - N_Lyso_139 OD1_Lyso_140 1 0.000000e+00 5.037885e-07 ; 0.298667 -5.037885e-07 1.317050e-04 2.916393e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1086 1102 - N_Lyso_139 ND2_Lyso_140 1 0.000000e+00 1.589646e-05 ; 0.398207 -1.589646e-05 7.311120e-03 3.408835e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1086 1103 - N_Lyso_139 C_Lyso_140 1 1.616790e-03 8.295649e-06 ; 0.415304 7.877651e-02 2.135665e-01 4.615978e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1104 - N_Lyso_139 N_Lyso_141 1 4.102580e-03 1.311456e-05 ; 0.383810 3.208487e-01 6.890754e-01 6.833925e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1086 1106 - N_Lyso_139 CA_Lyso_141 1 1.256578e-02 1.364627e-04 ; 0.470584 2.892711e-01 3.729007e-01 4.445675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1086 1107 - N_Lyso_139 CB_Lyso_141 1 5.240789e-03 4.049664e-05 ; 0.444635 1.695565e-01 3.635806e-02 1.682675e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1086 1108 - N_Lyso_139 CG_Lyso_141 1 0.000000e+00 3.903409e-06 ; 0.354231 -3.903409e-06 8.935775e-04 8.737825e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1086 1109 - N_Lyso_139 N_Lyso_142 1 0.000000e+00 1.179454e-06 ; 0.320607 -1.179454e-06 1.351850e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1086 1115 - N_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.203181e-05 ; 0.389070 -1.203181e-05 2.750000e-05 5.251150e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1086 1117 - N_Lyso_139 C_Lyso_142 1 0.000000e+00 2.505130e-06 ; 0.341378 -2.505130e-06 1.700500e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1086 1120 - N_Lyso_139 O_Lyso_142 1 0.000000e+00 8.642802e-07 ; 0.312407 -8.642802e-07 6.750000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1086 1121 - N_Lyso_139 CA_Lyso_146 1 1.049301e-02 1.167906e-04 ; 0.472518 2.356854e-01 1.315408e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1086 1149 - N_Lyso_139 CB_Lyso_146 1 3.151252e-03 7.304510e-06 ; 0.363790 3.398719e-01 9.975116e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1086 1150 - N_Lyso_139 CD_Lyso_150 1 0.000000e+00 4.361837e-06 ; 0.357524 -4.361837e-06 2.716500e-05 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1086 1185 - CA_Lyso_139 CE1_Lyso_139 1 0.000000e+00 1.988111e-05 ; 0.405698 -1.988111e-05 1.000000e+00 9.999968e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1092 - CA_Lyso_139 CE2_Lyso_139 1 0.000000e+00 1.988111e-05 ; 0.405698 -1.988111e-05 1.000000e+00 9.999968e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1093 - CA_Lyso_139 CZ_Lyso_139 1 0.000000e+00 1.497054e-05 ; 0.396220 -1.497054e-05 9.999767e-01 9.995076e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1094 - CA_Lyso_139 CB_Lyso_140 1 0.000000e+00 4.918827e-05 ; 0.437510 -4.918827e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1087 1100 - CA_Lyso_139 CG_Lyso_140 1 0.000000e+00 1.936594e-05 ; 0.404812 -1.936594e-05 7.193474e-01 6.453572e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1101 - CA_Lyso_139 OD1_Lyso_140 1 0.000000e+00 1.153352e-05 ; 0.387701 -1.153352e-05 2.176146e-01 3.422414e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1087 1102 - CA_Lyso_139 ND2_Lyso_140 1 0.000000e+00 1.673872e-05 ; 0.399923 -1.673872e-05 4.614919e-01 3.495737e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1087 1103 - CA_Lyso_139 C_Lyso_140 1 0.000000e+00 1.391457e-05 ; 0.393812 -1.391457e-05 9.999979e-01 9.999882e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1104 - CA_Lyso_139 O_Lyso_140 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 8.180205e-03 7.264682e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1087 1105 - CA_Lyso_139 N_Lyso_141 1 0.000000e+00 4.300848e-06 ; 0.357105 -4.300848e-06 1.000000e+00 4.277293e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1087 1106 - CA_Lyso_139 CA_Lyso_141 1 0.000000e+00 3.716698e-05 ; 0.427412 -3.716698e-05 9.999791e-01 4.030392e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1107 - CA_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.259165e-05 ; 0.439956 -5.259165e-05 3.105588e-01 9.468662e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1087 1108 - CA_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.190397e-04 ; 0.523024 -4.190397e-04 5.603395e-03 1.246077e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1087 1109 - CA_Lyso_139 C_Lyso_141 1 0.000000e+00 1.905170e-05 ; 0.404260 -1.905170e-05 6.023639e-02 1.958452e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1113 - CA_Lyso_139 N_Lyso_142 1 1.058212e-02 9.013118e-05 ; 0.451908 3.106064e-01 8.147556e-01 1.940660e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1087 1115 - CA_Lyso_139 CA_Lyso_142 1 1.799403e-02 3.455024e-04 ; 0.517472 2.342858e-01 9.711525e-01 1.020325e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1116 - CA_Lyso_139 CB_Lyso_142 1 1.959004e-02 6.013744e-04 ; 0.559566 1.595386e-01 3.432427e-01 1.542745e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1117 - CA_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.104441e-04 ; 0.468017 -1.104441e-04 1.117320e-02 5.530220e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1087 1118 - CA_Lyso_139 CG2_Lyso_142 1 0.000000e+00 2.580365e-05 ; 0.414610 -2.580365e-05 5.000750e-05 1.052563e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1087 1119 - CA_Lyso_139 C_Lyso_142 1 1.248247e-02 1.167011e-04 ; 0.458982 3.337844e-01 8.861532e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1120 - CA_Lyso_139 O_Lyso_142 1 7.672927e-03 4.890104e-05 ; 0.430586 3.009845e-01 4.682878e-01 4.331100e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1087 1121 - CA_Lyso_139 N_Lyso_143 1 1.050310e-02 8.977606e-05 ; 0.452176 3.071953e-01 5.284009e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1087 1122 - CA_Lyso_139 CA_Lyso_143 1 1.108080e-02 9.039584e-05 ; 0.448673 3.395733e-01 9.917365e-01 2.615800e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1123 - CA_Lyso_139 CB_Lyso_143 1 1.919881e-02 2.914478e-04 ; 0.497601 3.161754e-01 6.292168e-01 0.000000e+00 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1087 1124 - CA_Lyso_139 CG_Lyso_143 1 2.028092e-02 3.640781e-04 ; 0.511703 2.824364e-01 3.264935e-01 2.681225e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1087 1125 - CA_Lyso_139 CD_Lyso_143 1 2.003676e-02 3.393634e-04 ; 0.506765 2.957536e-01 4.229977e-01 4.888975e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1087 1126 - CA_Lyso_139 C_Lyso_143 1 1.213718e-02 1.765349e-04 ; 0.494067 2.086147e-01 7.770481e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1127 - CA_Lyso_139 O_Lyso_143 1 3.292204e-03 2.767620e-05 ; 0.450924 9.790548e-02 9.026230e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1087 1128 - CA_Lyso_139 CA_Lyso_146 1 1.207299e-02 1.071745e-04 ; 0.455036 3.399997e-01 9.999948e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1149 - CA_Lyso_139 CB_Lyso_146 1 1.307648e-03 1.257312e-06 ; 0.314166 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1087 1150 - CA_Lyso_139 C_Lyso_146 1 1.493513e-02 2.052747e-04 ; 0.489427 2.716581e-01 2.647591e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1087 1151 - CA_Lyso_139 O_Lyso_146 1 0.000000e+00 7.106420e-06 ; 0.372367 -7.106420e-06 1.222750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1087 1152 - CA_Lyso_139 CA_Lyso_147 1 9.998179e-03 3.344954e-04 ; 0.567647 7.471223e-02 5.749617e-03 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1087 1154 - CA_Lyso_139 CB_Lyso_147 1 0.000000e+00 5.357824e-05 ; 0.440638 -5.357824e-05 1.460000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1087 1155 - CA_Lyso_139 CD_Lyso_147 1 0.000000e+00 5.579655e-05 ; 0.442131 -5.579655e-05 9.207500e-06 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1087 1157 - CA_Lyso_139 CD_Lyso_150 1 1.879890e-02 3.113469e-04 ; 0.504877 2.837658e-01 3.350434e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1087 1185 - CB_Lyso_139 CZ_Lyso_139 1 0.000000e+00 6.809625e-06 ; 0.371045 -6.809625e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1088 1094 - CB_Lyso_139 CA_Lyso_140 1 0.000000e+00 3.462329e-05 ; 0.424894 -3.462329e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1099 - CB_Lyso_139 CB_Lyso_140 1 0.000000e+00 1.741327e-05 ; 0.401242 -1.741327e-05 9.559473e-01 5.298159e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1088 1100 - CB_Lyso_139 CG_Lyso_140 1 2.128990e-03 1.502025e-05 ; 0.437943 7.544149e-02 3.390251e-01 7.818561e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1088 1101 - CB_Lyso_139 OD1_Lyso_140 1 0.000000e+00 6.086702e-06 ; 0.367591 -6.086702e-06 1.395581e-01 4.836354e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1088 1102 - CB_Lyso_139 ND2_Lyso_140 1 1.437587e-03 5.663370e-06 ; 0.397411 9.122914e-02 2.964913e-01 5.030137e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1088 1103 - CB_Lyso_139 C_Lyso_140 1 0.000000e+00 5.876858e-06 ; 0.366518 -5.876858e-06 2.419245e-03 5.733944e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1088 1104 - CB_Lyso_139 CA_Lyso_142 1 0.000000e+00 4.429768e-05 ; 0.433709 -4.429768e-05 4.790000e-06 1.884701e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1116 - CB_Lyso_139 C_Lyso_142 1 0.000000e+00 9.616168e-06 ; 0.381871 -9.616168e-06 4.373250e-05 4.567050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1088 1120 - CB_Lyso_139 O_Lyso_142 1 0.000000e+00 4.000674e-06 ; 0.354959 -4.000674e-06 2.000000e-06 7.367600e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1088 1121 - CB_Lyso_139 N_Lyso_143 1 0.000000e+00 7.220391e-06 ; 0.372861 -7.220391e-06 2.292500e-06 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1088 1122 - CB_Lyso_139 CA_Lyso_143 1 2.266656e-02 4.258500e-04 ; 0.515599 3.016162e-01 4.740760e-01 7.662250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1123 - CB_Lyso_139 CB_Lyso_143 1 4.705124e-03 6.894168e-05 ; 0.494673 8.027869e-02 6.406897e-03 1.047290e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1088 1124 - CB_Lyso_139 CG_Lyso_143 1 0.000000e+00 2.393011e-05 ; 0.412014 -2.393011e-05 2.421000e-05 3.745410e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1088 1125 - CB_Lyso_139 CA_Lyso_146 1 2.010427e-02 3.018740e-04 ; 0.496695 3.347271e-01 9.025484e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1149 - CB_Lyso_139 CB_Lyso_146 1 3.456031e-03 8.782512e-06 ; 0.369408 3.399980e-01 9.999618e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1088 1150 - CB_Lyso_139 C_Lyso_146 1 4.587308e-03 4.805920e-05 ; 0.467774 1.094660e-01 1.130148e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1088 1151 - CB_Lyso_139 CA_Lyso_147 1 0.000000e+00 3.786522e-05 ; 0.428075 -3.786522e-05 3.823975e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1154 - CB_Lyso_139 CG_Lyso_147 1 0.000000e+00 1.888215e-05 ; 0.403959 -1.888215e-05 3.078375e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1088 1156 - CB_Lyso_139 CE_Lyso_147 1 0.000000e+00 1.786834e-05 ; 0.402106 -1.786834e-05 4.751900e-04 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1088 1158 - CB_Lyso_139 CB_Lyso_150 1 0.000000e+00 3.856232e-05 ; 0.428726 -3.856232e-05 3.308250e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1088 1182 - CB_Lyso_139 CG1_Lyso_150 1 9.962193e-03 1.492986e-04 ; 0.496535 1.661860e-01 3.405153e-02 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1088 1183 - CB_Lyso_139 CD_Lyso_150 1 9.625297e-03 7.285978e-05 ; 0.443111 3.178926e-01 6.505829e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1088 1185 - CG_Lyso_139 OH_Lyso_139 1 0.000000e+00 1.305201e-06 ; 0.323325 -1.305201e-06 9.999973e-01 9.999879e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1089 1095 - CG_Lyso_139 O_Lyso_139 1 0.000000e+00 8.032120e-07 ; 0.310505 -8.032120e-07 1.000000e+00 7.021621e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1089 1097 - CG_Lyso_139 N_Lyso_140 1 0.000000e+00 7.537634e-06 ; 0.374199 -7.537634e-06 9.970231e-01 8.346475e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1089 1098 - CG_Lyso_139 CA_Lyso_140 1 0.000000e+00 3.011704e-05 ; 0.419986 -3.011704e-05 9.516912e-01 4.791136e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1089 1099 - CG_Lyso_139 CB_Lyso_140 1 0.000000e+00 4.244892e-05 ; 0.432171 -4.244892e-05 1.213195e-02 4.814598e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1100 - CG_Lyso_139 CG_Lyso_140 1 0.000000e+00 5.155441e-06 ; 0.362540 -5.155441e-06 4.070232e-02 1.196336e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1089 1101 - CG_Lyso_139 OD1_Lyso_140 1 0.000000e+00 2.068897e-06 ; 0.335979 -2.068897e-06 3.504619e-02 1.277153e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1089 1102 - CG_Lyso_139 ND2_Lyso_140 1 1.999511e-03 9.707269e-06 ; 0.411493 1.029653e-01 9.772419e-02 1.319648e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1089 1103 - CG_Lyso_139 CA_Lyso_143 1 1.188882e-02 1.244401e-04 ; 0.467703 2.839600e-01 3.363110e-01 6.136625e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1089 1123 - CG_Lyso_139 CB_Lyso_143 1 4.699449e-03 3.681678e-05 ; 0.445656 1.499644e-01 2.483963e-02 3.641250e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1089 1124 - CG_Lyso_139 CG_Lyso_143 1 0.000000e+00 8.484323e-06 ; 0.377907 -8.484323e-06 5.002000e-05 1.589945e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1089 1125 - CG_Lyso_139 C_Lyso_143 1 0.000000e+00 3.367217e-06 ; 0.349896 -3.367217e-06 1.902700e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1089 1127 - CG_Lyso_139 O_Lyso_143 1 0.000000e+00 1.024737e-06 ; 0.316872 -1.024737e-06 2.766375e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1089 1128 - CG_Lyso_139 CA_Lyso_146 1 1.284684e-02 1.327996e-04 ; 0.466731 3.106959e-01 5.656216e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1089 1149 - CG_Lyso_139 CB_Lyso_146 1 3.138778e-03 7.252641e-06 ; 0.363599 3.395979e-01 9.922123e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1089 1150 - CG_Lyso_139 C_Lyso_146 1 5.150349e-03 3.070201e-05 ; 0.425816 2.159964e-01 8.969877e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1089 1151 - CG_Lyso_139 O_Lyso_146 1 0.000000e+00 1.090787e-06 ; 0.318526 -1.090787e-06 1.631450e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1089 1152 - CG_Lyso_139 N_Lyso_147 1 1.910544e-03 9.510213e-06 ; 0.413211 9.595421e-02 8.690162e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1089 1153 - CG_Lyso_139 CA_Lyso_147 1 1.135671e-02 1.518026e-04 ; 0.487159 2.124055e-01 8.364912e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1089 1154 - CG_Lyso_139 CB_Lyso_147 1 0.000000e+00 6.871695e-06 ; 0.371326 -6.871695e-06 7.672325e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1155 - CG_Lyso_139 CG_Lyso_147 1 7.886018e-03 7.158377e-05 ; 0.456730 2.171906e-01 9.180617e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1156 - CG_Lyso_139 CD_Lyso_147 1 0.000000e+00 6.619689e-06 ; 0.370172 -6.619689e-06 9.980825e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1157 - CG_Lyso_139 CE_Lyso_147 1 5.348427e-03 4.223183e-05 ; 0.446240 1.693372e-01 3.620335e-02 1.193750e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1158 - CG_Lyso_139 NZ_Lyso_147 1 0.000000e+00 3.654987e-06 ; 0.352296 -3.654987e-06 9.110000e-05 1.520325e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1089 1159 - CG_Lyso_139 CB_Lyso_150 1 4.745288e-03 7.060012e-05 ; 0.495934 7.973697e-02 6.339762e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1089 1182 - CG_Lyso_139 CG1_Lyso_150 1 7.384597e-03 6.651921e-05 ; 0.456145 2.049493e-01 7.235924e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1089 1183 - CG_Lyso_139 CG2_Lyso_150 1 0.000000e+00 6.001200e-06 ; 0.367158 -6.001200e-06 2.259575e-04 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1089 1184 - CG_Lyso_139 CD_Lyso_150 1 5.825830e-03 2.648976e-05 ; 0.407024 3.203153e-01 6.819654e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1089 1185 -CD1_Lyso_139 C_Lyso_139 1 0.000000e+00 1.991382e-06 ; 0.334911 -1.991382e-06 9.999859e-01 8.962965e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1090 1096 -CD1_Lyso_139 O_Lyso_139 1 0.000000e+00 1.450626e-06 ; 0.326184 -1.450626e-06 9.570714e-01 2.846488e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1090 1097 -CD1_Lyso_139 N_Lyso_140 1 0.000000e+00 9.364568e-06 ; 0.381028 -9.364568e-06 4.748696e-01 3.803989e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1090 1098 -CD1_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.237235e-05 ; 0.409709 -2.237235e-05 4.766733e-01 3.021980e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1090 1099 -CD1_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.163256e-05 ; 0.408563 -2.163256e-05 1.095896e-01 5.835889e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1100 -CD1_Lyso_139 CG_Lyso_140 1 1.144793e-03 3.206544e-06 ; 0.375450 1.021778e-01 1.338896e-01 1.835917e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1090 1101 -CD1_Lyso_139 OD1_Lyso_140 1 4.262687e-04 4.454939e-07 ; 0.318561 1.019683e-01 1.126983e-01 1.551647e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1090 1102 -CD1_Lyso_139 ND2_Lyso_140 1 7.461576e-04 1.312345e-06 ; 0.347432 1.060604e-01 1.239070e-01 1.575482e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1090 1103 -CD1_Lyso_139 N_Lyso_143 1 0.000000e+00 2.212377e-06 ; 0.337861 -2.212377e-06 6.136750e-05 1.177600e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1090 1122 -CD1_Lyso_139 CA_Lyso_143 1 9.243585e-03 7.715594e-05 ; 0.450389 2.768545e-01 2.929103e-01 6.781550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1090 1123 -CD1_Lyso_139 CB_Lyso_143 1 3.156348e-03 1.425965e-05 ; 0.406587 1.746630e-01 4.015370e-02 3.289325e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1090 1124 -CD1_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.804544e-06 ; 0.366140 -5.804544e-06 2.133887e-03 2.818530e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1090 1125 -CD1_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.553164e-06 ; 0.378161 -8.553164e-06 1.213600e-04 4.186015e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1090 1126 -CD1_Lyso_139 O_Lyso_143 1 1.391989e-03 4.015604e-06 ; 0.377299 1.206315e-01 1.404197e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1090 1128 -CD1_Lyso_139 CA_Lyso_146 1 5.595599e-03 2.562253e-05 ; 0.407502 3.055000e-01 5.112653e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1090 1149 -CD1_Lyso_139 CB_Lyso_146 1 1.509935e-03 1.806072e-06 ; 0.325809 3.155887e-01 6.220797e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1090 1150 -CD1_Lyso_139 C_Lyso_146 1 2.778012e-03 6.460478e-06 ; 0.363989 2.986369e-01 4.473915e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1090 1151 -CD1_Lyso_139 O_Lyso_146 1 1.762661e-03 3.194649e-06 ; 0.349174 2.431390e-01 1.520570e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1090 1152 -CD1_Lyso_139 N_Lyso_147 1 3.126357e-03 8.503646e-06 ; 0.373618 2.873505e-01 3.592313e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1090 1153 -CD1_Lyso_139 CA_Lyso_147 1 7.692775e-03 4.865562e-05 ; 0.430039 3.040696e-01 4.972415e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1090 1154 -CD1_Lyso_139 CB_Lyso_147 1 7.474394e-03 5.889793e-05 ; 0.446088 2.371330e-01 1.352963e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1155 -CD1_Lyso_139 CG_Lyso_147 1 4.999072e-03 2.168313e-05 ; 0.403836 2.881355e-01 3.647568e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1156 -CD1_Lyso_139 CD_Lyso_147 1 6.442091e-03 5.485110e-05 ; 0.451883 1.891509e-01 5.322013e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1157 -CD1_Lyso_139 CE_Lyso_147 1 5.984180e-03 3.665316e-05 ; 0.427745 2.442519e-01 1.553835e-01 1.249275e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1158 -CD1_Lyso_139 C_Lyso_147 1 0.000000e+00 5.802696e-06 ; 0.366130 -5.802696e-06 3.875000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1090 1160 -CD1_Lyso_139 CB_Lyso_150 1 7.548705e-03 5.161495e-05 ; 0.435663 2.760002e-01 2.880847e-01 1.091000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1090 1182 -CD1_Lyso_139 CG1_Lyso_150 1 3.481874e-03 1.017512e-05 ; 0.378113 2.978698e-01 4.407675e-01 3.180500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1090 1183 -CD1_Lyso_139 CG2_Lyso_150 1 4.177699e-03 2.124722e-05 ; 0.414694 2.053583e-01 7.293696e-02 1.250375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1090 1184 -CD1_Lyso_139 CD_Lyso_150 1 1.079193e-03 9.914283e-07 ; 0.311789 2.936815e-01 4.062931e-01 1.250675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1090 1185 -CD2_Lyso_139 C_Lyso_139 1 0.000000e+00 1.991382e-06 ; 0.334911 -1.991382e-06 9.999859e-01 8.962965e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1091 1096 -CD2_Lyso_139 O_Lyso_139 1 0.000000e+00 1.450626e-06 ; 0.326184 -1.450626e-06 9.570714e-01 2.846488e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1091 1097 -CD2_Lyso_139 N_Lyso_140 1 0.000000e+00 9.364568e-06 ; 0.381028 -9.364568e-06 4.748696e-01 3.803989e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1091 1098 -CD2_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.237235e-05 ; 0.409709 -2.237235e-05 4.766733e-01 3.021980e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1091 1099 -CD2_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.163256e-05 ; 0.408563 -2.163256e-05 1.095896e-01 5.835889e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1100 -CD2_Lyso_139 CG_Lyso_140 1 1.144793e-03 3.206544e-06 ; 0.375450 1.021778e-01 1.338896e-01 1.835917e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1091 1101 -CD2_Lyso_139 OD1_Lyso_140 1 4.262687e-04 4.454939e-07 ; 0.318561 1.019683e-01 1.126983e-01 1.551647e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1091 1102 -CD2_Lyso_139 ND2_Lyso_140 1 7.461576e-04 1.312345e-06 ; 0.347432 1.060604e-01 1.239070e-01 1.575482e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1091 1103 -CD2_Lyso_139 N_Lyso_143 1 0.000000e+00 2.212377e-06 ; 0.337861 -2.212377e-06 6.136750e-05 1.177600e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1091 1122 -CD2_Lyso_139 CA_Lyso_143 1 9.243585e-03 7.715594e-05 ; 0.450389 2.768545e-01 2.929103e-01 6.781550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1091 1123 -CD2_Lyso_139 CB_Lyso_143 1 3.156348e-03 1.425965e-05 ; 0.406587 1.746630e-01 4.015370e-02 3.289325e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1091 1124 -CD2_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.804544e-06 ; 0.366140 -5.804544e-06 2.133887e-03 2.818530e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1091 1125 -CD2_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.553164e-06 ; 0.378161 -8.553164e-06 1.213600e-04 4.186015e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1091 1126 -CD2_Lyso_139 O_Lyso_143 1 1.391989e-03 4.015604e-06 ; 0.377299 1.206315e-01 1.404197e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1091 1128 -CD2_Lyso_139 CA_Lyso_146 1 5.595599e-03 2.562253e-05 ; 0.407502 3.055000e-01 5.112653e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1091 1149 -CD2_Lyso_139 CB_Lyso_146 1 1.509935e-03 1.806072e-06 ; 0.325809 3.155887e-01 6.220797e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1091 1150 -CD2_Lyso_139 C_Lyso_146 1 2.778012e-03 6.460478e-06 ; 0.363989 2.986369e-01 4.473915e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1091 1151 -CD2_Lyso_139 O_Lyso_146 1 1.762661e-03 3.194649e-06 ; 0.349174 2.431390e-01 1.520570e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1091 1152 -CD2_Lyso_139 N_Lyso_147 1 3.126357e-03 8.503646e-06 ; 0.373618 2.873505e-01 3.592313e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1091 1153 -CD2_Lyso_139 CA_Lyso_147 1 7.692775e-03 4.865562e-05 ; 0.430039 3.040696e-01 4.972415e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1091 1154 -CD2_Lyso_139 CB_Lyso_147 1 7.474394e-03 5.889793e-05 ; 0.446088 2.371330e-01 1.352963e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1155 -CD2_Lyso_139 CG_Lyso_147 1 4.999072e-03 2.168313e-05 ; 0.403836 2.881355e-01 3.647568e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1156 -CD2_Lyso_139 CD_Lyso_147 1 6.442091e-03 5.485110e-05 ; 0.451883 1.891509e-01 5.322013e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1157 -CD2_Lyso_139 CE_Lyso_147 1 5.984180e-03 3.665316e-05 ; 0.427745 2.442519e-01 1.553835e-01 1.249275e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1158 -CD2_Lyso_139 C_Lyso_147 1 0.000000e+00 5.802696e-06 ; 0.366130 -5.802696e-06 3.875000e-07 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1091 1160 -CD2_Lyso_139 CB_Lyso_150 1 7.548705e-03 5.161495e-05 ; 0.435663 2.760002e-01 2.880847e-01 1.091000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1091 1182 -CD2_Lyso_139 CG1_Lyso_150 1 3.481874e-03 1.017512e-05 ; 0.378113 2.978698e-01 4.407675e-01 3.180500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1091 1183 -CD2_Lyso_139 CG2_Lyso_150 1 4.177699e-03 2.124722e-05 ; 0.414694 2.053583e-01 7.293696e-02 1.250375e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1091 1184 -CD2_Lyso_139 CD_Lyso_150 1 1.079193e-03 9.914283e-07 ; 0.311789 2.936815e-01 4.062931e-01 1.250675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1091 1185 -CE1_Lyso_139 C_Lyso_139 1 0.000000e+00 2.629764e-06 ; 0.342762 -2.629764e-06 5.882848e-01 2.266793e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1092 1096 -CE1_Lyso_139 O_Lyso_139 1 8.984222e-04 2.023166e-06 ; 0.362042 9.973999e-02 4.996941e-01 7.184520e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1092 1097 -CE1_Lyso_139 N_Lyso_140 1 0.000000e+00 1.599370e-05 ; 0.398409 -1.599370e-05 7.556647e-03 9.860988e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1092 1098 -CE1_Lyso_139 CA_Lyso_140 1 0.000000e+00 4.891356e-05 ; 0.437306 -4.891356e-05 6.587777e-02 1.226475e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1099 -CE1_Lyso_139 CB_Lyso_140 1 0.000000e+00 3.015039e-06 ; 0.346690 -3.015039e-06 2.280655e-03 2.015679e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1100 -CE1_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.213297e-06 ; 0.348535 -3.213297e-06 2.114449e-02 8.306547e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1092 1101 -CE1_Lyso_139 OD1_Lyso_140 1 0.000000e+00 2.600529e-06 ; 0.342443 -2.600529e-06 3.521274e-02 9.289737e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1092 1102 -CE1_Lyso_139 ND2_Lyso_140 1 0.000000e+00 4.957335e-06 ; 0.361358 -4.957335e-06 3.449888e-02 9.412185e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1092 1103 -CE1_Lyso_139 N_Lyso_143 1 0.000000e+00 3.002982e-06 ; 0.346574 -3.002982e-06 1.917500e-06 8.957000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1092 1122 -CE1_Lyso_139 CA_Lyso_143 1 7.124921e-03 5.099602e-05 ; 0.438995 2.488650e-01 1.699663e-01 8.322150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1123 -CE1_Lyso_139 CB_Lyso_143 1 2.176833e-03 6.499494e-06 ; 0.379469 1.822681e-01 4.655331e-02 7.691050e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1092 1124 -CE1_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.913747e-06 ; 0.366709 -5.913747e-06 2.334322e-03 3.509977e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1092 1125 -CE1_Lyso_139 CD_Lyso_143 1 0.000000e+00 7.956637e-06 ; 0.375890 -7.956637e-06 2.889500e-05 5.262095e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1092 1126 -CE1_Lyso_139 C_Lyso_143 1 1.747808e-03 8.203778e-06 ; 0.409185 9.309220e-02 8.219742e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1092 1127 -CE1_Lyso_139 O_Lyso_143 1 1.401118e-03 2.946259e-06 ; 0.357931 1.665784e-01 3.431236e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1092 1128 -CE1_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.855518e-05 ; 0.418126 -2.855518e-05 5.225000e-07 1.243500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1130 -CE1_Lyso_139 CA_Lyso_146 1 7.099929e-03 4.268312e-05 ; 0.426416 2.952513e-01 4.188864e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1149 -CE1_Lyso_139 CB_Lyso_146 1 3.373147e-03 9.327039e-06 ; 0.374643 3.049767e-01 5.060901e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1092 1150 -CE1_Lyso_139 C_Lyso_146 1 1.800434e-03 2.787880e-06 ; 0.340134 2.906835e-01 3.832843e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1092 1151 -CE1_Lyso_139 O_Lyso_146 1 9.993236e-04 1.027942e-06 ; 0.317719 2.428754e-01 1.512797e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1092 1152 -CE1_Lyso_139 N_Lyso_147 1 1.739240e-03 2.559317e-06 ; 0.337257 2.954846e-01 4.207912e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1092 1153 -CE1_Lyso_139 CA_Lyso_147 1 2.648179e-03 5.593478e-06 ; 0.358197 3.134387e-01 5.966083e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1154 -CE1_Lyso_139 CB_Lyso_147 1 4.205152e-03 1.434751e-05 ; 0.388001 3.081251e-01 5.380411e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1155 -CE1_Lyso_139 CG_Lyso_147 1 1.718827e-03 2.299785e-06 ; 0.331952 3.211568e-01 6.932166e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1156 -CE1_Lyso_139 CD_Lyso_147 1 5.180963e-03 2.226554e-05 ; 0.403215 3.013893e-01 4.719885e-01 9.687000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1157 -CE1_Lyso_139 CE_Lyso_147 1 2.647470e-03 5.702619e-06 ; 0.359369 3.072754e-01 5.292248e-01 1.758325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1158 -CE1_Lyso_139 NZ_Lyso_147 1 2.277221e-03 6.681043e-06 ; 0.378361 1.940467e-01 5.853573e-02 1.249925e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1092 1159 -CE1_Lyso_139 C_Lyso_147 1 3.790927e-03 2.223564e-05 ; 0.424669 1.615776e-01 3.113286e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1092 1160 -CE1_Lyso_139 O_Lyso_147 1 0.000000e+00 9.370224e-07 ; 0.314518 -9.370224e-07 5.577950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1092 1161 -CE1_Lyso_139 CA_Lyso_150 1 1.026596e-02 1.244362e-04 ; 0.479282 2.117347e-01 8.256512e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1181 -CE1_Lyso_139 CB_Lyso_150 1 3.642486e-03 1.144703e-05 ; 0.382721 2.897630e-01 3.764849e-01 1.250900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1092 1182 -CE1_Lyso_139 CG1_Lyso_150 1 2.446274e-03 5.146309e-06 ; 0.357958 2.907063e-01 3.834544e-01 1.250900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1092 1183 -CE1_Lyso_139 CG2_Lyso_150 1 2.113857e-03 4.531930e-06 ; 0.359088 2.464949e-01 1.623109e-01 1.250950e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1092 1184 -CE1_Lyso_139 CD_Lyso_150 1 1.392448e-03 1.656980e-06 ; 0.325529 2.925367e-01 3.973485e-01 1.249450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1092 1185 -CE2_Lyso_139 C_Lyso_139 1 0.000000e+00 2.629764e-06 ; 0.342762 -2.629764e-06 5.882848e-01 2.266793e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1093 1096 -CE2_Lyso_139 O_Lyso_139 1 8.984222e-04 2.023166e-06 ; 0.362042 9.973999e-02 4.996941e-01 7.184520e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1093 1097 -CE2_Lyso_139 N_Lyso_140 1 0.000000e+00 1.599370e-05 ; 0.398409 -1.599370e-05 7.556647e-03 9.860988e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1093 1098 -CE2_Lyso_139 CA_Lyso_140 1 0.000000e+00 4.891356e-05 ; 0.437306 -4.891356e-05 6.587777e-02 1.226475e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1099 -CE2_Lyso_139 CB_Lyso_140 1 0.000000e+00 3.015039e-06 ; 0.346690 -3.015039e-06 2.280655e-03 2.015679e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1100 -CE2_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.213297e-06 ; 0.348535 -3.213297e-06 2.114449e-02 8.306547e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1093 1101 -CE2_Lyso_139 OD1_Lyso_140 1 0.000000e+00 2.600529e-06 ; 0.342443 -2.600529e-06 3.521274e-02 9.289737e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1093 1102 -CE2_Lyso_139 ND2_Lyso_140 1 0.000000e+00 4.957335e-06 ; 0.361358 -4.957335e-06 3.449888e-02 9.412185e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1093 1103 -CE2_Lyso_139 N_Lyso_143 1 0.000000e+00 3.002982e-06 ; 0.346574 -3.002982e-06 1.917500e-06 8.957000e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1093 1122 -CE2_Lyso_139 CA_Lyso_143 1 7.124921e-03 5.099602e-05 ; 0.438995 2.488650e-01 1.699663e-01 8.322150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1123 -CE2_Lyso_139 CB_Lyso_143 1 2.176833e-03 6.499494e-06 ; 0.379469 1.822681e-01 4.655331e-02 7.691050e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1093 1124 -CE2_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.913747e-06 ; 0.366709 -5.913747e-06 2.334322e-03 3.509977e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1093 1125 -CE2_Lyso_139 CD_Lyso_143 1 0.000000e+00 7.956637e-06 ; 0.375890 -7.956637e-06 2.889500e-05 5.262095e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1093 1126 -CE2_Lyso_139 C_Lyso_143 1 1.747808e-03 8.203778e-06 ; 0.409185 9.309220e-02 8.219742e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1093 1127 -CE2_Lyso_139 O_Lyso_143 1 1.401118e-03 2.946259e-06 ; 0.357931 1.665784e-01 3.431236e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1093 1128 -CE2_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.855518e-05 ; 0.418126 -2.855518e-05 5.225000e-07 1.243500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1130 -CE2_Lyso_139 CA_Lyso_146 1 7.099929e-03 4.268312e-05 ; 0.426416 2.952513e-01 4.188864e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1149 -CE2_Lyso_139 CB_Lyso_146 1 3.373147e-03 9.327039e-06 ; 0.374643 3.049767e-01 5.060901e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1093 1150 -CE2_Lyso_139 C_Lyso_146 1 1.800434e-03 2.787880e-06 ; 0.340134 2.906835e-01 3.832843e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1093 1151 -CE2_Lyso_139 O_Lyso_146 1 9.993236e-04 1.027942e-06 ; 0.317719 2.428754e-01 1.512797e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1093 1152 -CE2_Lyso_139 N_Lyso_147 1 1.739240e-03 2.559317e-06 ; 0.337257 2.954846e-01 4.207912e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1093 1153 -CE2_Lyso_139 CA_Lyso_147 1 2.648179e-03 5.593478e-06 ; 0.358197 3.134387e-01 5.966083e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1154 -CE2_Lyso_139 CB_Lyso_147 1 4.205152e-03 1.434751e-05 ; 0.388001 3.081251e-01 5.380411e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1155 -CE2_Lyso_139 CG_Lyso_147 1 1.718827e-03 2.299785e-06 ; 0.331952 3.211568e-01 6.932166e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1156 -CE2_Lyso_139 CD_Lyso_147 1 5.180963e-03 2.226554e-05 ; 0.403215 3.013893e-01 4.719885e-01 9.687000e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1157 -CE2_Lyso_139 CE_Lyso_147 1 2.647470e-03 5.702619e-06 ; 0.359369 3.072754e-01 5.292248e-01 1.758325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1158 -CE2_Lyso_139 NZ_Lyso_147 1 2.277221e-03 6.681043e-06 ; 0.378361 1.940467e-01 5.853573e-02 1.249925e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1093 1159 -CE2_Lyso_139 C_Lyso_147 1 3.790927e-03 2.223564e-05 ; 0.424669 1.615776e-01 3.113286e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1093 1160 -CE2_Lyso_139 O_Lyso_147 1 0.000000e+00 9.370224e-07 ; 0.314518 -9.370224e-07 5.577950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1093 1161 -CE2_Lyso_139 CA_Lyso_150 1 1.026596e-02 1.244362e-04 ; 0.479282 2.117347e-01 8.256512e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1181 -CE2_Lyso_139 CB_Lyso_150 1 3.642486e-03 1.144703e-05 ; 0.382721 2.897630e-01 3.764849e-01 1.250900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1093 1182 -CE2_Lyso_139 CG1_Lyso_150 1 2.446274e-03 5.146309e-06 ; 0.357958 2.907063e-01 3.834544e-01 1.250900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1093 1183 -CE2_Lyso_139 CG2_Lyso_150 1 2.113857e-03 4.531930e-06 ; 0.359088 2.464949e-01 1.623109e-01 1.250950e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1093 1184 -CE2_Lyso_139 CD_Lyso_150 1 1.392448e-03 1.656980e-06 ; 0.325529 2.925367e-01 3.973485e-01 1.249450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1093 1185 - CZ_Lyso_139 C_Lyso_139 1 0.000000e+00 2.953220e-06 ; 0.346092 -2.953220e-06 3.720149e-02 2.493840e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1094 1096 - CZ_Lyso_139 O_Lyso_139 1 1.039297e-03 3.589764e-06 ; 0.388795 7.522350e-02 7.145527e-02 1.654894e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1094 1097 - CZ_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.099625e-05 ; 0.386163 -1.099625e-05 2.721750e-04 4.277329e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1099 - CZ_Lyso_139 CB_Lyso_140 1 0.000000e+00 9.442469e-06 ; 0.381292 -9.442469e-06 7.850000e-07 5.975417e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1100 - CZ_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.738162e-06 ; 0.352957 -3.738162e-06 2.133950e-04 3.876005e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1094 1101 - CZ_Lyso_139 OD1_Lyso_140 1 0.000000e+00 1.051738e-06 ; 0.317560 -1.051738e-06 7.392500e-04 4.459907e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1094 1102 - CZ_Lyso_139 ND2_Lyso_140 1 0.000000e+00 1.345457e-06 ; 0.324145 -1.345457e-06 6.097375e-04 5.863800e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1094 1103 - CZ_Lyso_139 CA_Lyso_143 1 7.444109e-03 6.145089e-05 ; 0.449558 2.254433e-01 1.077869e-01 1.264523e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1123 - CZ_Lyso_139 CB_Lyso_143 1 3.407370e-03 1.639232e-05 ; 0.410869 1.770673e-01 4.207552e-02 9.996050e-04 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1094 1124 - CZ_Lyso_139 CG_Lyso_143 1 0.000000e+00 7.637834e-06 ; 0.374611 -7.637834e-06 3.345150e-04 3.893150e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1094 1125 - CZ_Lyso_139 C_Lyso_143 1 1.520441e-03 7.103079e-06 ; 0.408865 8.136404e-02 6.543552e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1094 1127 - CZ_Lyso_139 O_Lyso_143 1 1.145293e-03 2.443120e-06 ; 0.358788 1.342236e-01 1.828999e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1094 1128 - CZ_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.453820e-05 ; 0.412877 -2.453820e-05 3.997500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1130 - CZ_Lyso_139 CA_Lyso_146 1 9.573607e-03 9.556120e-05 ; 0.464017 2.397782e-01 1.424375e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1149 - CZ_Lyso_139 CB_Lyso_146 1 5.350435e-03 2.865976e-05 ; 0.418293 2.497156e-01 1.728009e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1094 1150 - CZ_Lyso_139 C_Lyso_146 1 3.189505e-03 1.016230e-05 ; 0.383600 2.502617e-01 1.746457e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1094 1151 - CZ_Lyso_139 O_Lyso_146 1 2.005522e-03 5.505523e-06 ; 0.374193 1.826401e-01 4.689130e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1094 1152 - CZ_Lyso_139 N_Lyso_147 1 2.045829e-03 3.984401e-06 ; 0.353386 2.626128e-01 2.220563e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1094 1153 - CZ_Lyso_139 CA_Lyso_147 1 3.416408e-03 9.034245e-06 ; 0.371866 3.229889e-01 7.183581e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1154 - CZ_Lyso_139 CB_Lyso_147 1 4.247354e-03 1.436379e-05 ; 0.387429 3.139842e-01 6.029704e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1155 - CZ_Lyso_139 CG_Lyso_147 1 2.311389e-03 3.973277e-06 ; 0.346109 3.361531e-01 9.279246e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1156 - CZ_Lyso_139 CD_Lyso_147 1 5.322224e-03 2.139692e-05 ; 0.398758 3.309597e-01 8.387917e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1157 - CZ_Lyso_139 CE_Lyso_147 1 1.892798e-03 2.815033e-06 ; 0.337855 3.181742e-01 6.541552e-01 2.499150e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1158 - CZ_Lyso_139 NZ_Lyso_147 1 2.664590e-03 6.967627e-06 ; 0.371172 2.547510e-01 1.905771e-01 1.941725e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1094 1159 - CZ_Lyso_139 C_Lyso_147 1 2.811416e-03 1.746695e-05 ; 0.428761 1.131288e-01 1.213578e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1094 1160 - CZ_Lyso_139 O_Lyso_147 1 0.000000e+00 1.101831e-06 ; 0.318794 -1.101831e-06 1.493575e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1094 1161 - CZ_Lyso_139 CB_Lyso_150 1 7.802657e-03 5.760349e-05 ; 0.441267 2.642264e-01 2.291345e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1094 1182 - CZ_Lyso_139 CG1_Lyso_150 1 6.623896e-03 4.578440e-05 ; 0.436450 2.395794e-01 1.418881e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1094 1183 - CZ_Lyso_139 CG2_Lyso_150 1 3.813156e-03 1.521918e-05 ; 0.398276 2.388460e-01 1.398790e-01 2.499450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1094 1184 - CZ_Lyso_139 CD_Lyso_150 1 7.503417e-03 4.651494e-05 ; 0.428603 3.025978e-01 4.832115e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1094 1185 - OH_Lyso_139 OD1_Lyso_140 1 0.000000e+00 7.600795e-07 ; 0.309080 -7.600795e-07 9.875000e-07 9.789075e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1095 1102 - OH_Lyso_139 CA_Lyso_143 1 2.386010e-03 1.637832e-05 ; 0.435946 8.689909e-02 7.526357e-03 1.389057e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1095 1123 - OH_Lyso_139 CB_Lyso_143 1 1.118827e-03 4.038125e-06 ; 0.391654 7.749720e-02 6.069572e-03 1.255455e-03 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 1095 1124 - OH_Lyso_139 CG_Lyso_143 1 0.000000e+00 4.319101e-06 ; 0.357231 -4.319101e-06 2.467000e-05 3.865345e-03 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 1095 1125 - OH_Lyso_139 C_Lyso_143 1 0.000000e+00 1.216534e-06 ; 0.321435 -1.216534e-06 8.733500e-04 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1095 1127 - OH_Lyso_139 CA_Lyso_146 1 2.534899e-03 2.229453e-05 ; 0.454332 7.205479e-02 5.460052e-03 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1095 1149 - OH_Lyso_139 CB_Lyso_146 1 0.000000e+00 2.163274e-06 ; 0.337230 -2.163274e-06 1.021690e-03 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1095 1150 - OH_Lyso_139 C_Lyso_146 1 1.893774e-03 5.053141e-06 ; 0.372425 1.774331e-01 4.237590e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1095 1151 - OH_Lyso_139 O_Lyso_146 1 6.415140e-04 1.118025e-06 ; 0.346903 9.202394e-02 8.050757e-03 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1095 1152 - OH_Lyso_139 N_Lyso_147 1 1.322499e-03 1.953337e-06 ; 0.337466 2.238483e-01 1.044952e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1095 1153 - OH_Lyso_139 CA_Lyso_147 1 1.112009e-03 1.023907e-06 ; 0.311907 3.019227e-01 4.769098e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1095 1154 - OH_Lyso_139 CB_Lyso_147 1 1.370726e-03 1.538073e-06 ; 0.322357 3.053968e-01 5.102408e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1095 1155 - OH_Lyso_139 CG_Lyso_147 1 1.181476e-03 1.036289e-06 ; 0.309392 3.367509e-01 9.387745e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1095 1156 - OH_Lyso_139 CD_Lyso_147 1 1.556882e-03 1.806504e-06 ; 0.324163 3.354384e-01 9.151173e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1095 1157 - OH_Lyso_139 CE_Lyso_147 1 7.550301e-04 4.366000e-07 ; 0.288638 3.264261e-01 7.680119e-01 6.407500e-05 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1095 1158 - OH_Lyso_139 NZ_Lyso_147 1 5.323193e-04 2.458694e-07 ; 0.278028 2.881244e-01 3.646776e-01 0.000000e+00 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 1095 1159 - OH_Lyso_139 C_Lyso_147 1 2.228595e-03 7.265719e-06 ; 0.385071 1.708928e-01 3.731523e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1095 1160 - OH_Lyso_139 O_Lyso_147 1 5.759643e-04 1.067884e-06 ; 0.350500 7.766174e-02 6.089022e-03 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1095 1161 - OH_Lyso_139 CA_Lyso_150 1 2.173906e-03 1.679942e-05 ; 0.444640 7.032780e-02 5.279737e-03 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1095 1181 - OH_Lyso_139 CB_Lyso_150 1 2.974387e-03 9.219446e-06 ; 0.381843 2.399000e-01 1.427753e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1095 1182 - OH_Lyso_139 CG1_Lyso_150 1 1.455514e-03 3.832018e-06 ; 0.371594 1.382118e-01 1.976489e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1095 1183 - OH_Lyso_139 CG2_Lyso_150 1 8.932709e-04 9.134705e-07 ; 0.317409 2.183795e-01 9.395330e-02 2.500600e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1095 1184 - OH_Lyso_139 C_Lyso_150 1 0.000000e+00 2.385856e-06 ; 0.339993 -2.385856e-06 1.002500e-06 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1095 1186 - OH_Lyso_139 N_Lyso_151 1 0.000000e+00 1.461167e-06 ; 0.326381 -1.461167e-06 4.675000e-07 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1095 1188 - OH_Lyso_139 OG1_Lyso_151 1 0.000000e+00 8.632676e-07 ; 0.312377 -8.632676e-07 1.150250e-05 0.000000e+00 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 1095 1191 - OH_Lyso_139 CG2_Lyso_151 1 0.000000e+00 2.943576e-06 ; 0.345997 -2.943576e-06 8.522500e-05 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1095 1192 - OH_Lyso_139 NH1_Lyso_154 1 0.000000e+00 9.381365e-07 ; 0.314549 -9.381365e-07 8.624000e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1095 1214 - OH_Lyso_139 NH2_Lyso_154 1 0.000000e+00 9.381365e-07 ; 0.314549 -9.381365e-07 8.624000e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1095 1215 - C_Lyso_139 CG_Lyso_140 1 0.000000e+00 4.016202e-06 ; 0.355073 -4.016202e-06 9.314839e-01 9.406768e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1096 1101 - C_Lyso_139 OD1_Lyso_140 1 0.000000e+00 2.019133e-06 ; 0.335298 -2.019133e-06 3.649943e-01 4.203972e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1096 1102 - C_Lyso_139 ND2_Lyso_140 1 0.000000e+00 4.285541e-06 ; 0.356999 -4.285541e-06 5.394923e-01 4.940234e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1096 1103 - C_Lyso_139 O_Lyso_140 1 0.000000e+00 1.027939e-05 ; 0.383999 -1.027939e-05 8.406886e-01 9.259726e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1096 1105 - C_Lyso_139 N_Lyso_141 1 0.000000e+00 1.447325e-06 ; 0.326122 -1.447325e-06 9.999959e-01 9.375919e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1096 1106 - C_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.324070e-06 ; 0.380891 -9.324070e-06 9.999906e-01 7.516139e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1096 1107 - C_Lyso_139 CB_Lyso_141 1 0.000000e+00 4.091982e-05 ; 0.430852 -4.091982e-05 5.477107e-02 1.822256e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1096 1108 - C_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.481348e-06 ; 0.373966 -7.481348e-06 2.090025e-04 1.638831e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1096 1109 - C_Lyso_139 C_Lyso_141 1 2.142974e-03 1.344300e-05 ; 0.429451 8.540389e-02 1.365245e-01 2.594017e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1096 1113 - C_Lyso_139 N_Lyso_142 1 4.280957e-03 1.591887e-05 ; 0.393606 2.878123e-01 6.213588e-01 2.305477e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1096 1115 - C_Lyso_139 CA_Lyso_142 1 1.233675e-02 1.403959e-04 ; 0.474270 2.710112e-01 7.997620e-01 4.114007e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1096 1116 - C_Lyso_139 CB_Lyso_142 1 0.000000e+00 5.289221e-06 ; 0.363314 -5.289221e-06 1.102277e-03 8.422205e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1096 1117 - C_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.847628e-06 ; 0.332826 -1.847628e-06 5.588000e-05 3.323247e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1096 1118 - C_Lyso_139 C_Lyso_142 1 6.862184e-03 3.770700e-05 ; 0.420075 3.122070e-01 5.824891e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1096 1120 - C_Lyso_139 O_Lyso_142 1 1.652476e-03 5.958908e-06 ; 0.391596 1.145628e-01 1.247894e-02 4.238350e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1096 1121 - C_Lyso_139 N_Lyso_143 1 4.928728e-03 1.951091e-05 ; 0.397732 3.112663e-01 5.719306e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1096 1122 - C_Lyso_139 CA_Lyso_143 1 4.994750e-03 1.836576e-05 ; 0.392870 3.395929e-01 9.921148e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1096 1123 - C_Lyso_139 CB_Lyso_143 1 6.956044e-03 3.664975e-05 ; 0.417143 3.300605e-01 8.242536e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1096 1124 - C_Lyso_139 CG_Lyso_143 1 6.397520e-03 3.259275e-05 ; 0.414812 3.139368e-01 6.024154e-01 5.627250e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1096 1125 - C_Lyso_139 CD_Lyso_143 1 7.678967e-03 4.588766e-05 ; 0.425989 3.212549e-01 6.945393e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1096 1126 - C_Lyso_139 C_Lyso_143 1 0.000000e+00 2.624248e-06 ; 0.342702 -2.624248e-06 1.259852e-03 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1096 1127 - C_Lyso_139 O_Lyso_143 1 0.000000e+00 1.636711e-06 ; 0.329481 -1.636711e-06 2.075000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1096 1128 - C_Lyso_139 CA_Lyso_146 1 1.338210e-02 1.862008e-04 ; 0.490429 2.404403e-01 1.442833e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1096 1149 - C_Lyso_139 CB_Lyso_146 1 4.129020e-03 1.256332e-05 ; 0.380665 3.392574e-01 9.856641e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1096 1150 - C_Lyso_139 CG_Lyso_147 1 0.000000e+00 9.464622e-06 ; 0.381366 -9.464622e-06 5.122750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1096 1156 - C_Lyso_139 CE_Lyso_147 1 0.000000e+00 6.958811e-06 ; 0.371716 -6.958811e-06 7.005450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1096 1158 - O_Lyso_139 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1097 - O_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.435259e-05 ; 0.412615 -2.435259e-05 1.000000e+00 9.999680e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1100 - O_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.972236e-06 ; 0.354748 -3.972236e-06 3.120048e-01 3.764790e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1101 - O_Lyso_139 OD1_Lyso_140 1 0.000000e+00 5.635227e-06 ; 0.365238 -5.635227e-06 4.480804e-01 4.985682e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1097 1102 - O_Lyso_139 ND2_Lyso_140 1 0.000000e+00 5.443873e-06 ; 0.364188 -5.443873e-06 1.134814e-01 1.950376e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1097 1103 - O_Lyso_139 C_Lyso_140 1 0.000000e+00 1.180622e-06 ; 0.320634 -1.180622e-06 1.000000e+00 9.828781e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1104 - O_Lyso_139 O_Lyso_140 1 0.000000e+00 1.177516e-05 ; 0.388371 -1.177516e-05 9.969263e-01 8.854202e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1097 1105 - O_Lyso_139 N_Lyso_141 1 0.000000e+00 2.661742e-06 ; 0.343108 -2.661742e-06 8.222840e-01 6.239172e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1097 1106 - O_Lyso_139 CA_Lyso_141 1 0.000000e+00 1.074242e-05 ; 0.385412 -1.074242e-05 4.676895e-01 4.753611e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1107 - O_Lyso_139 CB_Lyso_141 1 0.000000e+00 2.553009e-06 ; 0.341917 -2.553009e-06 4.712225e-04 1.982916e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1108 - O_Lyso_139 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1111 - O_Lyso_139 C_Lyso_141 1 0.000000e+00 1.020864e-06 ; 0.316772 -1.020864e-06 5.193169e-02 1.923130e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1113 - O_Lyso_139 O_Lyso_141 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.441707e-03 7.008661e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1097 1114 - O_Lyso_139 N_Lyso_142 1 8.858993e-04 9.736118e-07 ; 0.321243 2.015222e-01 2.381416e-01 4.731250e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1097 1115 - O_Lyso_139 CA_Lyso_142 1 4.026402e-03 1.922843e-05 ; 0.410366 2.107805e-01 4.648127e-01 7.713160e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1116 - O_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.906014e-06 ; 0.333690 -1.906014e-06 4.374400e-03 1.042954e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1117 - O_Lyso_139 OG1_Lyso_142 1 0.000000e+00 9.837147e-07 ; 0.315795 -9.837147e-07 3.778550e-04 5.611845e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1097 1118 - O_Lyso_139 CG2_Lyso_142 1 0.000000e+00 4.749513e-06 ; 0.360070 -4.749513e-06 2.525000e-07 9.360802e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1097 1119 - O_Lyso_139 C_Lyso_142 1 1.963167e-03 3.060992e-06 ; 0.340526 3.147692e-01 6.122452e-01 1.183825e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1120 - O_Lyso_139 O_Lyso_142 1 2.908298e-03 7.773119e-06 ; 0.372528 2.720336e-01 8.296300e-01 4.183642e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1097 1121 - O_Lyso_139 N_Lyso_143 1 1.235356e-03 1.143931e-06 ; 0.312201 3.335223e-01 8.816491e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1097 1122 - O_Lyso_139 CA_Lyso_143 1 1.026259e-03 7.753175e-07 ; 0.301789 3.396050e-01 9.923491e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1123 - O_Lyso_139 CB_Lyso_143 1 1.292570e-03 1.231166e-06 ; 0.313673 3.392590e-01 9.856944e-01 0.000000e+00 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1097 1124 - O_Lyso_139 CG_Lyso_143 1 1.521319e-03 1.744902e-06 ; 0.323538 3.315961e-01 8.492364e-01 1.085000e-06 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1097 1125 - O_Lyso_139 CD_Lyso_143 1 1.758996e-03 2.332613e-06 ; 0.331459 3.316096e-01 8.494592e-01 8.945000e-05 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1097 1126 - O_Lyso_139 C_Lyso_143 1 3.696418e-03 1.310579e-05 ; 0.390493 2.606388e-01 2.136943e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1127 - O_Lyso_139 O_Lyso_143 1 5.436014e-03 2.255646e-05 ; 0.400865 3.275143e-01 7.844373e-01 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1097 1128 - O_Lyso_139 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1133 - O_Lyso_139 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1136 - O_Lyso_139 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1147 - O_Lyso_139 CA_Lyso_146 1 5.952396e-03 4.353978e-05 ; 0.440588 2.034405e-01 7.026714e-02 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1149 - O_Lyso_139 CB_Lyso_146 1 1.754785e-03 2.342458e-06 ; 0.331824 3.286367e-01 8.017459e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1097 1150 - O_Lyso_139 C_Lyso_146 1 0.000000e+00 1.837265e-06 ; 0.332671 -1.837265e-06 4.175000e-07 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1097 1151 - O_Lyso_139 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1152 - O_Lyso_139 N_Lyso_147 1 0.000000e+00 8.369562e-07 ; 0.311572 -8.369562e-07 9.835000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1097 1153 - O_Lyso_139 CA_Lyso_147 1 0.000000e+00 7.219087e-06 ; 0.372855 -7.219087e-06 1.022000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1097 1154 - O_Lyso_139 CB_Lyso_147 1 0.000000e+00 4.212760e-06 ; 0.356490 -4.212760e-06 9.975000e-07 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1155 - O_Lyso_139 CG_Lyso_147 1 0.000000e+00 2.047646e-06 ; 0.335690 -2.047646e-06 1.210940e-03 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1156 - O_Lyso_139 CD_Lyso_147 1 0.000000e+00 3.025169e-06 ; 0.346787 -3.025169e-06 4.905000e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1157 - O_Lyso_139 CE_Lyso_147 1 1.571631e-03 5.770264e-06 ; 0.392772 1.070152e-01 1.077552e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1097 1158 - O_Lyso_139 NZ_Lyso_147 1 0.000000e+00 9.997690e-07 ; 0.316222 -9.997690e-07 3.365050e-04 0.000000e+00 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1097 1159 - O_Lyso_139 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1161 - O_Lyso_139 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1172 - O_Lyso_139 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1179 - O_Lyso_139 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1187 - O_Lyso_139 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1194 - O_Lyso_139 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1201 - O_Lyso_139 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1206 - O_Lyso_139 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1217 - O_Lyso_139 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1224 - O_Lyso_139 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1228 - O_Lyso_139 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1235 - O_Lyso_139 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1249 - O_Lyso_139 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1097 1254 - O_Lyso_139 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1097 1255 - O_Lyso_139 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1257 - O_Lyso_139 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1262 - O_Lyso_139 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1097 1274 - O_Lyso_139 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1097 1283 - O_Lyso_139 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1097 1284 - N_Lyso_140 OD1_Lyso_140 1 0.000000e+00 1.236380e-06 ; 0.321869 -1.236380e-06 8.098615e-01 7.089009e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1098 1102 - N_Lyso_140 ND2_Lyso_140 1 0.000000e+00 2.410529e-06 ; 0.340285 -2.410529e-06 9.446485e-01 8.807907e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1098 1103 - N_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.959233e-06 ; 0.354651 -3.959233e-06 1.000000e+00 9.999125e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1098 1107 - N_Lyso_140 CB_Lyso_141 1 0.000000e+00 4.949830e-06 ; 0.361312 -4.949830e-06 6.281962e-01 1.933099e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1098 1108 - N_Lyso_140 CG_Lyso_141 1 0.000000e+00 3.461220e-05 ; 0.424883 -3.461220e-05 1.304821e-02 1.152027e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1098 1109 - N_Lyso_140 NE2_Lyso_141 1 0.000000e+00 1.882116e-06 ; 0.333340 -1.882116e-06 2.714400e-04 1.403857e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1098 1112 - N_Lyso_140 C_Lyso_141 1 0.000000e+00 2.073980e-06 ; 0.336047 -2.073980e-06 5.813368e-02 3.602743e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1098 1113 - N_Lyso_140 N_Lyso_142 1 2.957646e-03 1.074544e-05 ; 0.392085 2.035204e-01 1.177072e-01 2.249410e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1098 1115 - N_Lyso_140 CA_Lyso_142 1 7.399244e-03 8.438132e-05 ; 0.474435 1.622066e-01 3.151596e-02 9.685925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1098 1116 - N_Lyso_140 C_Lyso_142 1 0.000000e+00 1.763412e-06 ; 0.331535 -1.763412e-06 4.392450e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1098 1120 - N_Lyso_140 O_Lyso_142 1 0.000000e+00 8.811879e-07 ; 0.312912 -8.811879e-07 5.347500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1098 1121 - N_Lyso_140 N_Lyso_143 1 0.000000e+00 9.144494e-07 ; 0.313880 -9.144494e-07 1.000570e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1098 1122 - N_Lyso_140 CA_Lyso_143 1 1.068654e-02 9.261034e-05 ; 0.453214 3.082867e-01 5.397344e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1098 1123 - N_Lyso_140 CB_Lyso_143 1 4.926869e-03 3.011231e-05 ; 0.427591 2.015292e-01 6.770343e-02 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1098 1124 - N_Lyso_140 CG_Lyso_143 1 5.976259e-03 3.420031e-05 ; 0.422928 2.610771e-01 2.155233e-01 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1098 1125 - N_Lyso_140 CD_Lyso_143 1 5.852586e-03 3.749410e-05 ; 0.430959 2.283877e-01 1.141384e-01 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1098 1126 - N_Lyso_140 CB_Lyso_146 1 2.347598e-03 1.602535e-05 ; 0.435543 8.597659e-02 7.157587e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1098 1150 - CA_Lyso_140 CB_Lyso_141 1 0.000000e+00 4.801537e-05 ; 0.436631 -4.801537e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1099 1108 - CA_Lyso_140 CG_Lyso_141 1 0.000000e+00 4.904529e-05 ; 0.437404 -4.904529e-05 6.716459e-01 8.449818e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1099 1109 - CA_Lyso_140 CD_Lyso_141 1 0.000000e+00 1.309644e-05 ; 0.391829 -1.309644e-05 8.642449e-02 3.977014e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1099 1110 - CA_Lyso_140 OE1_Lyso_141 1 1.140399e-03 4.176004e-06 ; 0.392600 7.785610e-02 3.172324e-02 6.980412e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1099 1111 - CA_Lyso_140 NE2_Lyso_141 1 0.000000e+00 5.660427e-06 ; 0.365374 -5.660427e-06 4.832200e-02 2.392641e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1099 1112 - CA_Lyso_140 C_Lyso_141 1 0.000000e+00 1.349671e-05 ; 0.392813 -1.349671e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1099 1113 - CA_Lyso_140 O_Lyso_141 1 0.000000e+00 6.280238e-05 ; 0.446510 -6.280238e-05 3.297684e-02 7.031960e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1099 1114 - CA_Lyso_140 N_Lyso_142 1 0.000000e+00 5.972459e-06 ; 0.367011 -5.972459e-06 9.997274e-01 4.530969e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1099 1115 - CA_Lyso_140 CA_Lyso_142 1 0.000000e+00 4.296238e-05 ; 0.432604 -4.296238e-05 9.983115e-01 4.131335e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1099 1116 - CA_Lyso_140 CB_Lyso_142 1 0.000000e+00 4.965811e-05 ; 0.437857 -4.965811e-05 2.075350e-03 1.659123e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1099 1117 - CA_Lyso_140 OG1_Lyso_142 1 0.000000e+00 8.969358e-06 ; 0.379662 -8.969358e-06 2.905000e-06 4.137461e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1099 1118 - CA_Lyso_140 C_Lyso_142 1 8.150066e-03 1.044379e-04 ; 0.483745 1.590026e-01 3.988505e-01 1.811465e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1099 1120 - CA_Lyso_140 O_Lyso_142 1 0.000000e+00 1.800152e-06 ; 0.332105 -1.800152e-06 3.779490e-03 2.985869e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1099 1121 - CA_Lyso_140 N_Lyso_143 1 1.000684e-02 7.865814e-05 ; 0.445904 3.182662e-01 6.553266e-01 1.779925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1099 1122 - CA_Lyso_140 CA_Lyso_143 1 1.162003e-02 1.152471e-04 ; 0.463522 2.929033e-01 9.913694e-01 3.331660e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1099 1123 - CA_Lyso_140 CB_Lyso_143 1 9.229747e-03 6.313402e-05 ; 0.435691 3.373310e-01 9.494237e-01 1.508325e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1099 1124 - CA_Lyso_140 CG_Lyso_143 1 4.682002e-03 1.623414e-05 ; 0.389045 3.375779e-01 9.539941e-01 3.324275e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1099 1125 - CA_Lyso_140 CD_Lyso_143 1 7.802825e-03 4.484996e-05 ; 0.423238 3.393765e-01 9.879485e-01 1.325377e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1099 1126 - CA_Lyso_140 C_Lyso_143 1 0.000000e+00 1.339276e-05 ; 0.392560 -1.339276e-05 1.131615e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1099 1127 - CA_Lyso_140 CB_Lyso_146 1 9.719751e-03 1.852006e-04 ; 0.516810 1.275287e-01 1.605740e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1099 1150 - CA_Lyso_140 CE_Lyso_147 1 0.000000e+00 4.568593e-05 ; 0.434826 -4.568593e-05 7.527750e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1099 1158 - CB_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.733076e-05 ; 0.427568 -3.733076e-05 1.000000e+00 9.999897e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1100 1107 - CB_Lyso_140 CB_Lyso_141 1 0.000000e+00 1.711170e-05 ; 0.400659 -1.711170e-05 7.688030e-01 5.170647e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1100 1108 - CB_Lyso_140 CG_Lyso_141 1 0.000000e+00 2.414859e-05 ; 0.412326 -2.414859e-05 4.734785e-01 1.368189e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1100 1109 - CB_Lyso_140 CD_Lyso_141 1 2.001964e-03 1.179952e-05 ; 0.425012 8.491576e-02 4.335283e-02 8.315760e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1100 1110 - CB_Lyso_140 OE1_Lyso_141 1 5.747295e-04 7.132540e-07 ; 0.327816 1.157771e-01 2.420453e-02 2.547747e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1100 1111 - CB_Lyso_140 NE2_Lyso_141 1 1.333305e-03 4.879147e-06 ; 0.392557 9.108674e-02 4.519172e-02 7.688283e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1100 1112 - CB_Lyso_140 C_Lyso_141 1 0.000000e+00 6.383083e-06 ; 0.369051 -6.383083e-06 1.419045e-03 5.779131e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1100 1113 - CB_Lyso_140 N_Lyso_143 1 0.000000e+00 6.484827e-06 ; 0.369537 -6.484827e-06 9.347500e-06 1.460647e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1100 1122 - CB_Lyso_140 CA_Lyso_143 1 8.193855e-03 1.688354e-04 ; 0.523595 9.941530e-02 5.433537e-02 7.861732e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1100 1123 - CB_Lyso_140 CB_Lyso_143 1 9.092060e-03 1.057713e-04 ; 0.476012 1.953876e-01 6.008204e-02 9.053225e-04 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1100 1124 - CB_Lyso_140 CG_Lyso_143 1 1.032066e-02 9.725550e-05 ; 0.459587 2.738048e-01 2.760449e-01 1.016835e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1100 1125 - CB_Lyso_140 CD_Lyso_143 1 8.758271e-03 1.199887e-04 ; 0.489163 1.598219e-01 5.670926e-02 2.534862e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1100 1126 - CG_Lyso_140 O_Lyso_140 1 0.000000e+00 7.450023e-07 ; 0.308565 -7.450023e-07 8.816788e-01 6.945508e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1101 1105 - CG_Lyso_140 N_Lyso_141 1 0.000000e+00 3.842338e-06 ; 0.353766 -3.842338e-06 6.707003e-01 8.223206e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1101 1106 - CG_Lyso_140 CA_Lyso_141 1 0.000000e+00 1.996202e-05 ; 0.405836 -1.996202e-05 5.069477e-01 4.502786e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1101 1107 - CG_Lyso_140 CB_Lyso_141 1 0.000000e+00 1.048606e-05 ; 0.384637 -1.048606e-05 1.217597e-01 5.105715e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1101 1108 - CG_Lyso_140 CG_Lyso_141 1 1.795659e-03 9.364568e-06 ; 0.416432 8.607954e-02 1.555778e-01 2.917454e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1101 1109 - CG_Lyso_140 CD_Lyso_141 1 2.985248e-03 1.582414e-05 ; 0.417564 1.407929e-01 2.963046e-02 1.917517e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1101 1110 - CG_Lyso_140 OE1_Lyso_141 1 5.553689e-04 7.422088e-07 ; 0.331887 1.038908e-01 1.014034e-02 1.206648e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1101 1111 - CG_Lyso_140 NE2_Lyso_141 1 1.158824e-03 2.064468e-06 ; 0.348176 1.626173e-01 3.176871e-02 9.736125e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1101 1112 - CG_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.438013e-05 ; 0.394894 -1.438013e-05 1.333142e-03 2.612665e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1101 1123 - CG_Lyso_140 CG_Lyso_143 1 3.349055e-03 1.875273e-05 ; 0.421396 1.495271e-01 2.462930e-02 1.138277e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1101 1125 - CG_Lyso_140 CD_Lyso_143 1 0.000000e+00 6.012539e-06 ; 0.367216 -6.012539e-06 1.434887e-03 2.425980e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1101 1126 -OD1_Lyso_140 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1102 -OD1_Lyso_140 C_Lyso_140 1 0.000000e+00 6.946480e-07 ; 0.306771 -6.946480e-07 8.325140e-01 6.829436e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1102 1104 -OD1_Lyso_140 O_Lyso_140 1 0.000000e+00 1.198329e-06 ; 0.321032 -1.198329e-06 8.568314e-01 5.428720e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1102 1105 -OD1_Lyso_140 N_Lyso_141 1 0.000000e+00 1.561761e-06 ; 0.328197 -1.561761e-06 3.567048e-01 2.779635e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1102 1106 -OD1_Lyso_140 CA_Lyso_141 1 0.000000e+00 5.776922e-06 ; 0.365995 -5.776922e-06 3.438120e-01 2.363082e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1102 1107 -OD1_Lyso_140 CB_Lyso_141 1 1.133963e-03 4.253807e-06 ; 0.394182 7.557188e-02 1.277663e-01 2.939071e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1102 1108 -OD1_Lyso_140 CG_Lyso_141 1 4.918212e-04 6.314715e-07 ; 0.329679 9.576365e-02 1.346931e-01 2.092277e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1102 1109 -OD1_Lyso_140 CD_Lyso_141 1 6.625285e-04 7.893390e-07 ; 0.325594 1.390226e-01 3.892033e-02 2.606917e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1102 1110 -OD1_Lyso_140 OE1_Lyso_141 1 5.729684e-04 7.332539e-07 ; 0.329499 1.119301e-01 5.083689e-02 5.766692e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1102 1111 -OD1_Lyso_140 NE2_Lyso_141 1 1.537174e-04 3.792153e-08 ; 0.250434 1.557758e-01 3.485980e-02 1.685755e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1102 1112 -OD1_Lyso_140 O_Lyso_141 1 0.000000e+00 1.305837e-05 ; 0.391734 -1.305837e-05 1.745000e-06 1.907043e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1102 1114 -OD1_Lyso_140 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1121 -OD1_Lyso_140 CB_Lyso_143 1 6.018553e-04 9.744395e-07 ; 0.342671 9.293286e-02 8.194312e-03 2.602150e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1102 1124 -OD1_Lyso_140 CG_Lyso_143 1 6.789755e-04 9.557010e-07 ; 0.334769 1.205941e-01 1.817429e-02 1.741957e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1102 1125 -OD1_Lyso_140 CD_Lyso_143 1 0.000000e+00 1.933473e-06 ; 0.334088 -1.933473e-06 1.931402e-03 3.519702e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1102 1126 -OD1_Lyso_140 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1128 -OD1_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1133 -OD1_Lyso_140 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1136 -OD1_Lyso_140 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1147 -OD1_Lyso_140 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1152 -OD1_Lyso_140 CE_Lyso_147 1 0.000000e+00 3.868046e-06 ; 0.353963 -3.868046e-06 3.090000e-06 1.103500e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1102 1158 -OD1_Lyso_140 NZ_Lyso_147 1 0.000000e+00 1.336194e-06 ; 0.323958 -1.336194e-06 2.282000e-05 2.705500e-05 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1102 1159 -OD1_Lyso_140 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1161 -OD1_Lyso_140 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1172 -OD1_Lyso_140 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1179 -OD1_Lyso_140 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1187 -OD1_Lyso_140 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1194 -OD1_Lyso_140 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1201 -OD1_Lyso_140 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1206 -OD1_Lyso_140 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1217 -OD1_Lyso_140 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1224 -OD1_Lyso_140 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1228 -OD1_Lyso_140 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1235 -OD1_Lyso_140 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1249 -OD1_Lyso_140 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1102 1254 -OD1_Lyso_140 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1102 1255 -OD1_Lyso_140 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1257 -OD1_Lyso_140 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1262 -OD1_Lyso_140 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1102 1274 -OD1_Lyso_140 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1102 1283 -OD1_Lyso_140 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1102 1284 -ND2_Lyso_140 C_Lyso_140 1 0.000000e+00 2.608207e-06 ; 0.342527 -2.608207e-06 9.276512e-01 9.434746e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1103 1104 -ND2_Lyso_140 O_Lyso_140 1 0.000000e+00 1.273443e-06 ; 0.322662 -1.273443e-06 2.979957e-01 2.533543e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1103 1105 -ND2_Lyso_140 N_Lyso_141 1 0.000000e+00 3.267129e-06 ; 0.349017 -3.267129e-06 2.448472e-01 3.976419e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1103 1106 -ND2_Lyso_140 CA_Lyso_141 1 0.000000e+00 1.535678e-05 ; 0.397062 -1.535678e-05 1.521852e-01 2.929222e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1103 1107 -ND2_Lyso_140 CB_Lyso_141 1 0.000000e+00 8.175960e-06 ; 0.376743 -8.175960e-06 3.979618e-02 4.343868e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1103 1108 -ND2_Lyso_140 CG_Lyso_141 1 0.000000e+00 2.242105e-06 ; 0.338237 -2.242105e-06 6.808092e-02 2.568075e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1103 1109 -ND2_Lyso_140 CD_Lyso_141 1 5.754545e-04 1.002001e-06 ; 0.346851 8.262165e-02 2.347846e-02 4.708992e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1103 1110 -ND2_Lyso_140 OE1_Lyso_141 1 7.602020e-05 1.995607e-08 ; 0.253041 7.239739e-02 1.387204e-02 3.394242e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1103 1111 -ND2_Lyso_140 NE2_Lyso_141 1 5.402762e-04 6.078064e-07 ; 0.322496 1.200622e-01 2.784019e-02 2.696150e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 1103 1112 -ND2_Lyso_140 C_Lyso_141 1 0.000000e+00 5.131645e-06 ; 0.362400 -5.131645e-06 1.682500e-06 1.120166e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1103 1113 -ND2_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.454303e-05 ; 0.395265 -1.454303e-05 1.699615e-03 5.563398e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1103 1123 -ND2_Lyso_140 CB_Lyso_143 1 1.549194e-03 7.195779e-06 ; 0.408472 8.338232e-02 7.382137e-03 1.458870e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1103 1124 -ND2_Lyso_140 CG_Lyso_143 1 8.678020e-04 2.544533e-06 ; 0.378325 7.399003e-02 1.977676e-02 4.691457e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1103 1125 -ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.402492e-06 ; 0.340190 -2.402492e-06 1.855000e-03 1.315140e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1103 1126 -ND2_Lyso_140 CE_Lyso_147 1 0.000000e+00 9.482776e-06 ; 0.381427 -9.482776e-06 5.003500e-05 2.316300e-04 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1103 1158 -ND2_Lyso_140 NZ_Lyso_147 1 0.000000e+00 3.910335e-06 ; 0.354284 -3.910335e-06 4.734000e-05 6.786500e-05 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 1103 1159 - C_Lyso_140 CG_Lyso_141 1 0.000000e+00 1.235121e-05 ; 0.389920 -1.235121e-05 9.999019e-01 9.994087e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1104 1109 - C_Lyso_140 CD_Lyso_141 1 0.000000e+00 1.005078e-06 ; 0.316361 -1.005078e-06 1.789051e-01 1.076920e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1104 1110 - C_Lyso_140 OE1_Lyso_141 1 4.555952e-04 5.309656e-07 ; 0.324400 9.773088e-02 9.572497e-02 1.431152e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1104 1111 - C_Lyso_140 NE2_Lyso_141 1 0.000000e+00 5.266113e-07 ; 0.299772 -5.266113e-07 6.640416e-02 3.252678e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1104 1112 - C_Lyso_140 O_Lyso_141 1 0.000000e+00 6.570609e-06 ; 0.369942 -6.570609e-06 9.761920e-01 8.998700e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1104 1114 - C_Lyso_140 N_Lyso_142 1 0.000000e+00 1.727682e-06 ; 0.330970 -1.727682e-06 1.000000e+00 9.357574e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1104 1115 - C_Lyso_140 CA_Lyso_142 1 0.000000e+00 8.532385e-06 ; 0.378085 -8.532385e-06 9.996906e-01 7.204694e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1104 1116 - C_Lyso_140 CB_Lyso_142 1 0.000000e+00 9.546764e-06 ; 0.381641 -9.546764e-06 3.449035e-03 2.278858e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1104 1117 - C_Lyso_140 C_Lyso_142 1 3.099754e-03 1.905541e-05 ; 0.428005 1.260597e-01 2.914609e-01 2.511906e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1104 1120 - C_Lyso_140 O_Lyso_142 1 0.000000e+00 3.573215e-07 ; 0.290238 -3.573215e-07 3.207567e-03 2.616647e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1104 1121 - C_Lyso_140 N_Lyso_143 1 5.038423e-03 2.069099e-05 ; 0.400173 3.067242e-01 5.235821e-01 1.290625e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1104 1122 - C_Lyso_140 CA_Lyso_143 1 1.135490e-02 9.640473e-05 ; 0.451668 3.343555e-01 8.960488e-01 1.041422e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1104 1123 - C_Lyso_140 CB_Lyso_143 1 6.790298e-03 3.719251e-05 ; 0.419850 3.099290e-01 5.572494e-01 0.000000e+00 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1104 1124 - C_Lyso_140 CG_Lyso_143 1 3.172225e-03 7.483184e-06 ; 0.364855 3.361874e-01 9.285439e-01 5.824000e-05 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1104 1125 - C_Lyso_140 CD_Lyso_143 1 2.953266e-03 6.422861e-06 ; 0.359946 3.394820e-01 9.899777e-01 1.123560e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1104 1126 - O_Lyso_140 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1105 - O_Lyso_140 CB_Lyso_141 1 0.000000e+00 3.773040e-05 ; 0.427948 -3.773040e-05 1.000000e+00 9.999442e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1105 1108 - O_Lyso_140 CG_Lyso_141 1 0.000000e+00 1.037683e-05 ; 0.384301 -1.037683e-05 4.874403e-01 6.352239e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1105 1109 - O_Lyso_140 CD_Lyso_141 1 0.000000e+00 4.009112e-07 ; 0.293036 -4.009112e-07 8.160616e-02 3.024638e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1105 1110 - O_Lyso_140 OE1_Lyso_141 1 0.000000e+00 1.144644e-06 ; 0.319808 -1.144644e-06 1.960789e-01 7.035889e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1105 1111 - O_Lyso_140 NE2_Lyso_141 1 0.000000e+00 2.014679e-07 ; 0.276705 -2.014679e-07 4.838007e-02 1.909638e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1105 1112 - O_Lyso_140 C_Lyso_141 1 0.000000e+00 1.076173e-06 ; 0.318168 -1.076173e-06 1.000000e+00 9.743974e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1105 1113 - O_Lyso_140 O_Lyso_141 1 0.000000e+00 5.602176e-06 ; 0.365059 -5.602176e-06 9.999102e-01 8.592854e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1105 1114 - O_Lyso_140 N_Lyso_142 1 0.000000e+00 4.204713e-06 ; 0.356433 -4.204713e-06 8.408854e-01 5.787272e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1105 1115 - O_Lyso_140 CA_Lyso_142 1 0.000000e+00 1.160822e-05 ; 0.387910 -1.160822e-05 6.567469e-01 4.347272e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1105 1116 - O_Lyso_140 CB_Lyso_142 1 0.000000e+00 7.109753e-06 ; 0.372381 -7.109753e-06 2.111500e-05 2.224873e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1105 1117 - O_Lyso_140 C_Lyso_142 1 0.000000e+00 1.626250e-06 ; 0.329305 -1.626250e-06 1.438760e-02 1.428562e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1105 1120 - O_Lyso_140 O_Lyso_142 1 0.000000e+00 6.075317e-06 ; 0.367534 -6.075317e-06 6.184537e-03 5.664950e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1105 1121 - O_Lyso_140 N_Lyso_143 1 2.071652e-03 4.563886e-06 ; 0.360720 2.350925e-01 1.300330e-01 7.203750e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1105 1122 - O_Lyso_140 CA_Lyso_143 1 5.158610e-03 2.642391e-05 ; 0.415187 2.517725e-01 3.759278e-01 2.811125e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1105 1123 - O_Lyso_140 CB_Lyso_143 1 2.399779e-03 5.112458e-06 ; 0.358710 2.816130e-01 3.213070e-01 6.319000e-05 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1105 1124 - O_Lyso_140 CG_Lyso_143 1 1.288308e-03 1.239243e-06 ; 0.314188 3.348290e-01 9.043376e-01 2.940650e-04 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1105 1125 - O_Lyso_140 CD_Lyso_143 1 1.327078e-03 1.340851e-06 ; 0.316772 3.283616e-01 9.536928e-01 1.608377e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1105 1126 - O_Lyso_140 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1128 - O_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1133 - O_Lyso_140 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1136 - O_Lyso_140 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1147 - O_Lyso_140 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1152 - O_Lyso_140 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1161 - O_Lyso_140 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1172 - O_Lyso_140 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1179 - O_Lyso_140 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1187 - O_Lyso_140 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1194 - O_Lyso_140 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1201 - O_Lyso_140 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1206 - O_Lyso_140 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1217 - O_Lyso_140 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1224 - O_Lyso_140 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1228 - O_Lyso_140 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1235 - O_Lyso_140 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1249 - O_Lyso_140 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1105 1254 - O_Lyso_140 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1105 1255 - O_Lyso_140 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1257 - O_Lyso_140 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1262 - O_Lyso_140 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1105 1274 - O_Lyso_140 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1105 1283 - O_Lyso_140 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1105 1284 - N_Lyso_141 CD_Lyso_141 1 0.000000e+00 1.892872e-06 ; 0.333498 -1.892872e-06 6.893287e-01 6.460465e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1106 1110 - N_Lyso_141 OE1_Lyso_141 1 3.209431e-04 2.758372e-07 ; 0.308345 9.335621e-02 1.701957e-01 2.770469e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1106 1111 - N_Lyso_141 NE2_Lyso_141 1 0.000000e+00 4.779248e-07 ; 0.297358 -4.779248e-07 1.002328e-01 1.394135e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1106 1112 - N_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.086606e-06 ; 0.355588 -4.086606e-06 1.000000e+00 9.999563e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1106 1116 - N_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.682319e-05 ; 0.400091 -1.682319e-05 6.109375e-01 2.886232e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1106 1117 - N_Lyso_141 OG1_Lyso_142 1 0.000000e+00 7.705907e-07 ; 0.309434 -7.705907e-07 2.319250e-05 3.042325e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1106 1118 - N_Lyso_141 CG2_Lyso_142 1 0.000000e+00 3.286649e-06 ; 0.349191 -3.286649e-06 5.562250e-05 7.529588e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1106 1119 - N_Lyso_141 C_Lyso_142 1 1.982604e-03 9.485992e-06 ; 0.410495 1.035927e-01 3.103914e-01 4.140639e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1106 1120 - N_Lyso_141 O_Lyso_142 1 0.000000e+00 3.184155e-07 ; 0.287464 -3.184155e-07 7.219050e-04 1.623424e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1106 1121 - N_Lyso_141 N_Lyso_143 1 3.033549e-03 1.064327e-05 ; 0.389811 2.161558e-01 8.997722e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1106 1122 - N_Lyso_141 CA_Lyso_143 1 1.053320e-02 1.030735e-04 ; 0.462485 2.691000e-01 2.519113e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1106 1123 - N_Lyso_141 CB_Lyso_143 1 3.461115e-03 2.303402e-05 ; 0.433703 1.300177e-01 1.685367e-02 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1106 1124 - N_Lyso_141 CG_Lyso_143 1 5.841548e-03 2.883412e-05 ; 0.412632 2.958620e-01 4.238904e-01 0.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1106 1125 - N_Lyso_141 CD_Lyso_143 1 4.360117e-03 1.406467e-05 ; 0.384390 3.379144e-01 9.602568e-01 3.945250e-04 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1106 1126 - CA_Lyso_141 OE1_Lyso_141 1 0.000000e+00 7.364837e-07 ; 0.308269 -7.364837e-07 9.999740e-01 9.930260e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1107 1111 - CA_Lyso_141 NE2_Lyso_141 1 0.000000e+00 2.476586e-06 ; 0.341052 -2.476586e-06 1.000000e+00 9.999880e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1107 1112 - CA_Lyso_141 CB_Lyso_142 1 0.000000e+00 5.800829e-05 ; 0.443565 -5.800829e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1107 1117 - CA_Lyso_141 OG1_Lyso_142 1 0.000000e+00 9.573790e-06 ; 0.381731 -9.573790e-06 9.470949e-01 7.734737e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1107 1118 - CA_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.613218e-05 ; 0.398695 -1.613218e-05 9.988334e-01 7.126045e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1107 1119 - CA_Lyso_141 C_Lyso_142 1 0.000000e+00 2.376364e-05 ; 0.411774 -2.376364e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1107 1120 - CA_Lyso_141 O_Lyso_142 1 0.000000e+00 4.597108e-05 ; 0.435051 -4.597108e-05 8.176112e-03 9.249861e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1107 1121 - CA_Lyso_141 N_Lyso_143 1 0.000000e+00 3.590173e-06 ; 0.351771 -3.590173e-06 9.890914e-01 4.422987e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1107 1122 - CA_Lyso_141 CA_Lyso_143 1 0.000000e+00 3.731620e-05 ; 0.427554 -3.731620e-05 9.823192e-01 3.856899e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1107 1123 - CA_Lyso_141 CB_Lyso_143 1 1.909689e-02 3.716644e-04 ; 0.518638 2.453094e-01 1.586120e-01 6.311425e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1107 1124 - CA_Lyso_141 CG_Lyso_143 1 9.083987e-03 1.007365e-04 ; 0.472228 2.047888e-01 9.570359e-01 1.784360e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1107 1125 - CA_Lyso_141 CD_Lyso_143 1 0.000000e+00 2.797701e-06 ; 0.344535 -2.797701e-06 9.952540e-01 8.047178e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1107 1126 - CA_Lyso_141 CB_Lyso_146 1 0.000000e+00 3.182501e-05 ; 0.421921 -3.182501e-05 1.414125e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1107 1150 - CB_Lyso_141 CA_Lyso_142 1 0.000000e+00 2.844649e-05 ; 0.417993 -2.844649e-05 9.999971e-01 9.999955e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1108 1116 - CB_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.049133e-05 ; 0.384653 -1.049133e-05 9.999976e-01 8.962680e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1108 1117 - CB_Lyso_141 OG1_Lyso_142 1 1.988415e-03 1.019298e-05 ; 0.415240 9.697342e-02 3.863331e-01 5.861641e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1108 1118 - CB_Lyso_141 CG2_Lyso_142 1 2.447543e-03 1.415412e-05 ; 0.423668 1.058078e-01 9.874675e-01 1.261750e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1108 1119 - CB_Lyso_141 C_Lyso_142 1 0.000000e+00 1.242419e-04 ; 0.472631 -1.242419e-04 8.977795e-03 7.125383e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1108 1120 - CB_Lyso_141 CG_Lyso_143 1 0.000000e+00 1.001867e-05 ; 0.383178 -1.001867e-05 7.857500e-05 6.687372e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1108 1125 - CB_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.124650e-05 ; 0.421276 -3.124650e-05 1.332930e-01 8.023325e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1108 1126 - CG_Lyso_141 O_Lyso_141 1 0.000000e+00 3.612632e-06 ; 0.351954 -3.612632e-06 9.981221e-01 9.704160e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1109 1114 - CG_Lyso_141 N_Lyso_142 1 0.000000e+00 1.095185e-05 ; 0.386033 -1.095185e-05 9.980695e-01 9.919669e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1109 1115 - CG_Lyso_141 CA_Lyso_142 1 0.000000e+00 6.764037e-05 ; 0.449280 -6.764037e-05 7.049633e-01 8.122816e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1109 1116 - CG_Lyso_141 CB_Lyso_142 1 0.000000e+00 2.019061e-05 ; 0.406221 -2.019061e-05 4.273872e-01 3.273755e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1109 1117 - CG_Lyso_141 OG1_Lyso_142 1 0.000000e+00 2.747611e-06 ; 0.344017 -2.747611e-06 6.782086e-02 5.687876e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1109 1118 - CG_Lyso_141 CG2_Lyso_142 1 1.535857e-03 6.471828e-06 ; 0.401895 9.112014e-02 4.243459e-01 7.214536e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1109 1119 - CG_Lyso_141 C_Lyso_142 1 0.000000e+00 8.883018e-06 ; 0.379356 -8.883018e-06 1.594425e-04 3.471023e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1109 1120 - CG_Lyso_141 CD_Lyso_143 1 0.000000e+00 1.909508e-05 ; 0.404337 -1.909508e-05 1.821000e-05 6.465630e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1109 1126 - CD_Lyso_141 C_Lyso_141 1 0.000000e+00 6.761367e-07 ; 0.306081 -6.761367e-07 7.175705e-01 7.163476e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1110 1113 - CD_Lyso_141 O_Lyso_141 1 0.000000e+00 9.103850e-08 ; 0.258982 -9.103850e-08 1.906128e-01 1.140230e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1110 1114 - CD_Lyso_141 N_Lyso_142 1 0.000000e+00 3.326635e-06 ; 0.349543 -3.326635e-06 3.002222e-02 8.982304e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1110 1115 - CD_Lyso_141 CA_Lyso_142 1 0.000000e+00 3.908188e-05 ; 0.429205 -3.908188e-05 1.605667e-02 6.287696e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1110 1116 - CD_Lyso_141 CB_Lyso_142 1 0.000000e+00 9.860051e-06 ; 0.382669 -9.860051e-06 2.320059e-02 9.618490e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1110 1117 - CD_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.285971e-06 ; 0.322926 -1.285971e-06 1.486475e-03 3.421782e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1110 1118 - CD_Lyso_141 CG2_Lyso_142 1 1.768216e-03 7.522886e-06 ; 0.402539 1.039025e-01 7.406066e-02 9.820385e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1110 1119 -OE1_Lyso_141 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1111 -OE1_Lyso_141 C_Lyso_141 1 3.902708e-04 4.907525e-07 ; 0.328536 7.759070e-02 1.737485e-01 3.842960e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1111 1113 -OE1_Lyso_141 O_Lyso_141 1 0.000000e+00 3.000001e-07 ; 0.286040 -3.000001e-07 2.428819e-01 1.276747e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1111 1114 -OE1_Lyso_141 N_Lyso_142 1 0.000000e+00 2.460414e-07 ; 0.281352 -2.460414e-07 2.961280e-03 1.102836e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1111 1115 -OE1_Lyso_141 CA_Lyso_142 1 0.000000e+00 1.175114e-06 ; 0.320509 -1.175114e-06 3.358457e-03 8.647973e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1111 1116 -OE1_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.160541e-05 ; 0.387902 -1.160541e-05 6.299510e-03 3.361685e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1111 1117 -OE1_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.999264e-07 ; 0.292976 -3.999264e-07 7.771375e-04 1.510247e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1111 1118 -OE1_Lyso_141 CG2_Lyso_142 1 0.000000e+00 2.079550e-06 ; 0.336122 -2.079550e-06 1.274490e-02 3.909155e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1111 1119 -OE1_Lyso_141 O_Lyso_142 1 0.000000e+00 8.401602e-06 ; 0.377598 -8.401602e-06 6.525000e-07 6.710828e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1111 1121 -OE1_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1128 -OE1_Lyso_141 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1133 -OE1_Lyso_141 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1136 -OE1_Lyso_141 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1147 -OE1_Lyso_141 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1152 -OE1_Lyso_141 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1161 -OE1_Lyso_141 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1172 -OE1_Lyso_141 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1179 -OE1_Lyso_141 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1187 -OE1_Lyso_141 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1194 -OE1_Lyso_141 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1201 -OE1_Lyso_141 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1206 -OE1_Lyso_141 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1217 -OE1_Lyso_141 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1224 -OE1_Lyso_141 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1228 -OE1_Lyso_141 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1235 -OE1_Lyso_141 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1249 -OE1_Lyso_141 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1111 1254 -OE1_Lyso_141 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1111 1255 -OE1_Lyso_141 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1257 -OE1_Lyso_141 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1262 -OE1_Lyso_141 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1111 1274 -OE1_Lyso_141 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1111 1283 -OE1_Lyso_141 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1111 1284 -NE2_Lyso_141 C_Lyso_141 1 0.000000e+00 9.558601e-07 ; 0.315040 -9.558601e-07 1.780058e-01 2.146264e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1112 1113 -NE2_Lyso_141 O_Lyso_141 1 0.000000e+00 1.019892e-07 ; 0.261445 -1.019892e-07 8.422665e-02 3.124037e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1112 1114 -NE2_Lyso_141 N_Lyso_142 1 0.000000e+00 5.907300e-07 ; 0.302656 -5.907300e-07 5.227535e-03 1.931653e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1112 1115 -NE2_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.038876e-05 ; 0.430383 -4.038876e-05 8.456775e-03 2.781642e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1112 1116 -NE2_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.722163e-05 ; 0.400872 -1.722163e-05 9.799382e-03 8.208545e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1112 1117 -NE2_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.362783e-06 ; 0.324491 -1.362783e-06 1.289672e-03 4.648380e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 1112 1118 -NE2_Lyso_141 CG2_Lyso_142 1 8.056038e-04 1.694902e-06 ; 0.357962 9.572787e-02 4.485707e-02 6.972795e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1112 1119 -NE2_Lyso_141 CG_Lyso_143 1 0.000000e+00 1.408135e-05 ; 0.394203 -1.408135e-05 1.700000e-07 4.180727e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1112 1125 -NE2_Lyso_141 CD_Lyso_143 1 0.000000e+00 4.480062e-06 ; 0.358322 -4.480062e-06 5.396500e-05 5.827890e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1112 1126 - C_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.367807e-06 ; 0.349901 -3.367807e-06 1.000000e+00 8.435079e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1113 1118 - C_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.230587e-06 ; 0.321743 -1.230587e-06 9.999974e-01 9.857551e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1113 1119 - C_Lyso_141 O_Lyso_142 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.156097e-01 9.943169e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1113 1121 - C_Lyso_141 N_Lyso_143 1 0.000000e+00 1.462365e-06 ; 0.326403 -1.462365e-06 9.998297e-01 9.944219e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1113 1122 - C_Lyso_141 CA_Lyso_143 1 0.000000e+00 1.511173e-05 ; 0.396530 -1.511173e-05 9.949983e-01 9.125550e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1113 1123 - C_Lyso_141 CB_Lyso_143 1 0.000000e+00 6.144574e-06 ; 0.367881 -6.144574e-06 7.034612e-02 2.696880e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1113 1124 - C_Lyso_141 CG_Lyso_143 1 0.000000e+00 2.512637e-06 ; 0.341463 -2.512637e-06 9.827963e-01 2.694432e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1113 1125 - C_Lyso_141 CD_Lyso_143 1 0.000000e+00 9.657242e-07 ; 0.315310 -9.657242e-07 1.000000e+00 9.988055e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1113 1126 - O_Lyso_141 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1114 - O_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.977495e-06 ; 0.334716 -1.977495e-06 9.999913e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1114 1117 - O_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.700741e-06 ; 0.330537 -1.700741e-06 4.891529e-02 8.122219e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1114 1118 - O_Lyso_141 CG2_Lyso_142 1 0.000000e+00 8.644055e-07 ; 0.312411 -8.644055e-07 9.996555e-01 2.839049e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1114 1119 - O_Lyso_141 C_Lyso_142 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.999215e-01 9.986439e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1114 1120 - O_Lyso_141 O_Lyso_142 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.501882e-01 9.677900e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1114 1121 - O_Lyso_141 N_Lyso_143 1 0.000000e+00 6.728000e-06 ; 0.370673 -6.728000e-06 6.571426e-01 8.816602e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1114 1122 - O_Lyso_141 CA_Lyso_143 1 0.000000e+00 8.090844e-05 ; 0.456036 -8.090844e-05 1.897626e-02 7.126543e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1114 1123 - O_Lyso_141 CB_Lyso_143 1 0.000000e+00 3.048099e-06 ; 0.347005 -3.048099e-06 2.382500e-06 1.075794e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1114 1124 - O_Lyso_141 CG_Lyso_143 1 0.000000e+00 7.362371e-06 ; 0.373466 -7.362371e-06 3.863002e-01 4.672273e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1114 1125 - O_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.643995e-06 ; 0.352207 -3.643995e-06 9.996733e-01 9.825073e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1114 1126 - O_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1128 - O_Lyso_141 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1133 - O_Lyso_141 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1136 - O_Lyso_141 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1147 - O_Lyso_141 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1152 - O_Lyso_141 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1161 - O_Lyso_141 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1172 - O_Lyso_141 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1179 - O_Lyso_141 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1187 - O_Lyso_141 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1194 - O_Lyso_141 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1201 - O_Lyso_141 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1206 - O_Lyso_141 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1217 - O_Lyso_141 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1224 - O_Lyso_141 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1228 - O_Lyso_141 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1235 - O_Lyso_141 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1249 - O_Lyso_141 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1114 1254 - O_Lyso_141 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1114 1255 - O_Lyso_141 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1257 - O_Lyso_141 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1262 - O_Lyso_141 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1114 1274 - O_Lyso_141 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1114 1283 - O_Lyso_141 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1114 1284 - N_Lyso_142 CA_Lyso_143 1 0.000000e+00 2.015753e-06 ; 0.335251 -2.015753e-06 1.000000e+00 9.999249e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1115 1123 - N_Lyso_142 CB_Lyso_143 1 7.573808e-03 5.241242e-05 ; 0.436536 2.736115e-01 2.838244e-01 1.388015e-03 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1115 1124 - N_Lyso_142 CG_Lyso_143 1 2.159836e-03 8.391915e-06 ; 0.396497 1.389698e-01 9.885860e-01 6.628447e-02 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1115 1125 - N_Lyso_142 CD_Lyso_143 1 0.000000e+00 4.244082e-07 ; 0.294430 -4.244082e-07 1.000000e+00 1.000000e+00 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1115 1126 - N_Lyso_142 CA_Lyso_146 1 0.000000e+00 1.825829e-05 ; 0.402830 -1.825829e-05 1.200000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1115 1149 - N_Lyso_142 CB_Lyso_146 1 3.281689e-03 2.257935e-05 ; 0.436116 1.192404e-01 1.366723e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1115 1150 - CA_Lyso_142 CB_Lyso_143 1 0.000000e+00 3.024146e-05 ; 0.420130 -3.024146e-05 1.000000e+00 9.999965e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1116 1124 - CA_Lyso_142 CG_Lyso_143 1 0.000000e+00 2.754090e-05 ; 0.416868 -2.754090e-05 1.000000e+00 9.999935e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1116 1125 - CA_Lyso_142 C_Lyso_143 1 0.000000e+00 1.619589e-05 ; 0.398826 -1.619589e-05 1.000000e+00 9.999838e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1116 1127 - CA_Lyso_142 O_Lyso_143 1 0.000000e+00 7.553430e-05 ; 0.453432 -7.553430e-05 4.073388e-02 9.241441e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1116 1128 - CA_Lyso_142 N_Lyso_144 1 0.000000e+00 7.897802e-06 ; 0.375658 -7.897802e-06 9.995924e-01 2.616471e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1116 1129 - CA_Lyso_142 CA_Lyso_144 1 0.000000e+00 5.179153e-05 ; 0.439395 -5.179153e-05 9.973881e-01 2.941544e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1116 1130 - CA_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.095070e-04 ; 0.493666 -2.095070e-04 1.747218e-02 6.808406e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1116 1131 - CA_Lyso_142 CG_Lyso_144 1 0.000000e+00 1.182348e-05 ; 0.388504 -1.182348e-05 1.306193e-02 1.072419e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1116 1132 - CA_Lyso_142 OD1_Lyso_144 1 0.000000e+00 2.542235e-06 ; 0.341797 -2.542235e-06 3.579910e-02 1.002363e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1116 1133 - CA_Lyso_142 ND2_Lyso_144 1 0.000000e+00 7.524540e-06 ; 0.374145 -7.524540e-06 1.476620e-03 3.148036e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1116 1134 - CA_Lyso_142 C_Lyso_144 1 0.000000e+00 1.814703e-05 ; 0.402625 -1.814703e-05 1.362065e-02 9.961657e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1116 1135 - CA_Lyso_142 N_Lyso_145 1 1.236764e-02 1.176554e-04 ; 0.460314 3.250137e-01 7.472056e-01 2.729475e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1116 1137 - CA_Lyso_142 CA_Lyso_145 1 2.005286e-02 3.421623e-04 ; 0.507391 2.938058e-01 9.989657e-01 3.298785e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1116 1138 - CA_Lyso_142 CB_Lyso_145 1 1.086184e-02 9.673469e-05 ; 0.455281 3.049048e-01 9.976133e-01 2.654815e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1116 1139 - CA_Lyso_142 CG_Lyso_145 1 1.974077e-02 4.063749e-04 ; 0.523513 2.397405e-01 3.532764e-01 3.338110e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1116 1140 - CA_Lyso_142 CD_Lyso_145 1 1.971481e-02 4.203356e-04 ; 0.526584 2.311688e-01 2.249699e-01 2.511303e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1116 1141 - CA_Lyso_142 C_Lyso_145 1 8.838182e-03 1.389491e-04 ; 0.500513 1.405433e-01 2.068157e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1116 1146 - CA_Lyso_142 N_Lyso_146 1 1.250398e-02 1.167417e-04 ; 0.458877 3.348193e-01 9.041683e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1116 1148 - CA_Lyso_142 CA_Lyso_146 1 2.935058e-02 6.335999e-04 ; 0.527675 3.399056e-01 9.981657e-01 5.297250e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1116 1149 - CA_Lyso_142 CB_Lyso_146 1 1.385544e-02 1.411826e-04 ; 0.465615 3.399377e-01 9.987896e-01 1.191800e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1116 1150 - CB_Lyso_142 CA_Lyso_143 1 0.000000e+00 1.245382e-04 ; 0.472725 -1.245382e-04 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1117 1123 - CB_Lyso_142 CB_Lyso_143 1 0.000000e+00 2.344562e-04 ; 0.498316 -2.344562e-04 1.245548e-01 9.241961e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1117 1124 - CB_Lyso_142 CG_Lyso_143 1 0.000000e+00 8.157500e-05 ; 0.456348 -8.157500e-05 9.329503e-01 9.984148e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1117 1125 - CB_Lyso_142 CD_Lyso_143 1 0.000000e+00 1.015177e-04 ; 0.464742 -1.015177e-04 9.999904e-01 9.999956e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1117 1126 - CB_Lyso_142 C_Lyso_143 1 0.000000e+00 4.326295e-05 ; 0.432856 -4.326295e-05 8.887368e-01 9.939604e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1117 1127 - CB_Lyso_142 O_Lyso_143 1 0.000000e+00 8.133064e-06 ; 0.376578 -8.133064e-06 1.001000e-05 8.108089e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1117 1128 - CB_Lyso_142 N_Lyso_144 1 0.000000e+00 3.122312e-05 ; 0.421250 -3.122312e-05 2.145896e-01 7.499644e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1117 1129 - CB_Lyso_142 CA_Lyso_144 1 0.000000e+00 1.589624e-04 ; 0.482438 -1.589624e-04 5.336526e-01 1.828196e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1117 1130 - CB_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.266259e-05 ; 0.410150 -2.266259e-05 3.453747e-03 8.817651e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1117 1131 - CB_Lyso_142 CG_Lyso_144 1 0.000000e+00 3.594513e-05 ; 0.426223 -3.594513e-05 1.101610e-02 2.745589e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1117 1132 - CB_Lyso_142 OD1_Lyso_144 1 0.000000e+00 3.974486e-06 ; 0.354764 -3.974486e-06 3.292344e-02 2.407321e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1117 1133 - CB_Lyso_142 ND2_Lyso_144 1 0.000000e+00 1.105125e-05 ; 0.386323 -1.105125e-05 1.917635e-03 4.156314e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1117 1134 - CB_Lyso_142 C_Lyso_144 1 0.000000e+00 2.471470e-05 ; 0.413123 -2.471470e-05 1.446366e-02 2.091757e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1117 1135 - CB_Lyso_142 N_Lyso_145 1 8.403019e-03 6.051983e-05 ; 0.439451 2.916842e-01 8.313824e-01 2.861020e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1117 1137 - CB_Lyso_142 CA_Lyso_145 1 8.792223e-03 8.557168e-05 ; 0.462067 2.258434e-01 9.997841e-01 1.237810e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1117 1138 - CB_Lyso_142 CB_Lyso_145 1 2.865102e-03 8.089527e-06 ; 0.375950 2.536864e-01 9.998073e-01 7.203257e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1117 1139 - CB_Lyso_142 CG_Lyso_145 1 6.943480e-03 5.300422e-05 ; 0.443733 2.273966e-01 9.941075e-01 1.194164e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1117 1140 - CB_Lyso_142 CD_Lyso_145 1 6.125517e-03 4.036704e-05 ; 0.432993 2.323799e-01 9.701398e-01 1.057744e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1117 1141 - CB_Lyso_142 CZ_Lyso_145 1 0.000000e+00 1.032695e-05 ; 0.384147 -1.032695e-05 3.032500e-04 6.253212e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1117 1143 - CB_Lyso_142 NH1_Lyso_145 1 0.000000e+00 1.884264e-05 ; 0.403889 -1.884264e-05 1.433617e-03 7.635712e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1117 1144 - CB_Lyso_142 NH2_Lyso_145 1 0.000000e+00 1.884264e-05 ; 0.403889 -1.884264e-05 1.433617e-03 7.635712e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1117 1145 - CB_Lyso_142 C_Lyso_145 1 1.538172e-02 1.979514e-04 ; 0.484089 2.988075e-01 5.815324e-01 1.742360e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1117 1146 - CB_Lyso_142 N_Lyso_146 1 9.538099e-03 6.730707e-05 ; 0.437959 3.379115e-01 9.602023e-01 3.777600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1117 1148 - CB_Lyso_142 CA_Lyso_146 1 2.278447e-02 4.506700e-04 ; 0.520040 2.879779e-01 9.913305e-01 3.666392e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1117 1149 - CB_Lyso_142 CB_Lyso_146 1 1.328848e-02 1.613444e-04 ; 0.479417 2.736129e-01 9.654195e-01 4.721167e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1117 1150 -OG1_Lyso_142 O_Lyso_142 1 0.000000e+00 5.312247e-07 ; 0.299990 -5.312247e-07 9.993863e-01 7.654947e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1118 1121 -OG1_Lyso_142 N_Lyso_143 1 0.000000e+00 1.325534e-05 ; 0.392223 -1.325534e-05 3.778481e-01 6.186222e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1122 -OG1_Lyso_142 CA_Lyso_143 1 0.000000e+00 6.571715e-05 ; 0.448201 -6.571715e-05 6.665122e-02 4.151494e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1118 1123 -OG1_Lyso_142 CD_Lyso_143 1 0.000000e+00 4.895645e-05 ; 0.437338 -4.895645e-05 7.766030e-03 5.372657e-01 0.005246 0.001345 2.447822e-06 0.494045 True md_ensemble 1118 1126 -OG1_Lyso_142 C_Lyso_143 1 0.000000e+00 1.336220e-06 ; 0.323959 -1.336220e-06 1.104400e-04 1.153293e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1118 1127 -OG1_Lyso_142 N_Lyso_144 1 0.000000e+00 8.876774e-07 ; 0.313104 -8.876774e-07 1.047035e-03 1.024710e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1129 -OG1_Lyso_142 CA_Lyso_144 1 0.000000e+00 3.788106e-06 ; 0.353347 -3.788106e-06 4.212195e-03 1.767473e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1118 1130 -OG1_Lyso_142 OD1_Lyso_144 1 0.000000e+00 5.089418e-07 ; 0.298920 -5.089418e-07 3.811625e-04 7.478787e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1118 1133 -OG1_Lyso_142 C_Lyso_144 1 0.000000e+00 2.470067e-07 ; 0.281444 -2.470067e-07 3.543855e-03 5.275082e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1118 1135 -OG1_Lyso_142 O_Lyso_144 1 0.000000e+00 8.374713e-07 ; 0.311588 -8.374713e-07 3.794000e-05 1.023458e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1118 1136 -OG1_Lyso_142 N_Lyso_145 1 2.840305e-04 2.243685e-07 ; 0.304041 8.988932e-02 7.723422e-03 2.500925e-04 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1137 -OG1_Lyso_142 CA_Lyso_145 1 4.850054e-03 2.356511e-05 ; 0.411548 2.495535e-01 4.500779e-01 3.514010e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1118 1138 -OG1_Lyso_142 CB_Lyso_145 1 2.329270e-03 4.537109e-06 ; 0.353395 2.989514e-01 8.791930e-01 2.626835e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1118 1139 -OG1_Lyso_142 CG_Lyso_145 1 3.197834e-03 9.977441e-06 ; 0.382261 2.562317e-01 5.508817e-01 3.777255e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1118 1140 -OG1_Lyso_142 CD_Lyso_145 1 2.489967e-03 5.661378e-06 ; 0.362623 2.737821e-01 5.832451e-01 2.842857e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1118 1141 -OG1_Lyso_142 NE_Lyso_145 1 0.000000e+00 8.500112e-07 ; 0.311974 -8.500112e-07 2.077275e-04 1.091542e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1142 -OG1_Lyso_142 NH1_Lyso_145 1 0.000000e+00 1.118627e-06 ; 0.319196 -1.118627e-06 3.037000e-05 2.866600e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1144 -OG1_Lyso_142 NH2_Lyso_145 1 0.000000e+00 1.118627e-06 ; 0.319196 -1.118627e-06 3.037000e-05 2.866600e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1145 -OG1_Lyso_142 C_Lyso_145 1 8.751716e-04 1.563041e-06 ; 0.348321 1.225056e-01 1.456314e-02 4.743100e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1118 1146 -OG1_Lyso_142 N_Lyso_146 1 6.022262e-04 3.508410e-07 ; 0.288996 2.584336e-01 2.047247e-01 5.782500e-06 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1148 -OG1_Lyso_142 CA_Lyso_146 1 6.027192e-03 2.983304e-05 ; 0.412823 3.044196e-01 5.006366e-01 6.114350e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1118 1149 -OG1_Lyso_142 CB_Lyso_146 1 2.323965e-03 4.441182e-06 ; 0.352272 3.040188e-01 5.442861e-01 1.473607e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1118 1150 -OG1_Lyso_142 C_Lyso_146 1 0.000000e+00 1.936322e-06 ; 0.334129 -1.936322e-06 1.353250e-05 1.378300e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1118 1151 -OG1_Lyso_142 N_Lyso_147 1 0.000000e+00 1.318126e-06 ; 0.323591 -1.318126e-06 1.947500e-06 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1118 1153 -CG2_Lyso_142 O_Lyso_142 1 0.000000e+00 2.427033e-05 ; 0.412499 -2.427033e-05 9.986942e-01 9.247680e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1119 1121 -CG2_Lyso_142 N_Lyso_143 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 5.955405e-01 9.830068e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1119 1122 -CG2_Lyso_142 CA_Lyso_143 1 0.000000e+00 3.851940e-04 ; 0.519366 -3.851940e-04 9.649597e-03 6.267023e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1119 1123 -CG2_Lyso_142 CB_Lyso_143 1 0.000000e+00 1.508652e-05 ; 0.396475 -1.508652e-05 1.153250e-05 1.329953e-01 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1119 1124 -CG2_Lyso_142 CG_Lyso_143 1 0.000000e+00 9.886372e-06 ; 0.382754 -9.886372e-06 8.452575e-04 2.396884e-01 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1119 1125 -CG2_Lyso_142 CD_Lyso_143 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 9.594931e-01 9.963102e-01 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1119 1126 -CG2_Lyso_142 C_Lyso_143 1 0.000000e+00 6.403473e-06 ; 0.369149 -6.403473e-06 1.974550e-04 3.141250e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1119 1127 -CG2_Lyso_142 N_Lyso_144 1 0.000000e+00 3.890490e-06 ; 0.354134 -3.890490e-06 3.622725e-04 2.673371e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1119 1129 -CG2_Lyso_142 CA_Lyso_144 1 0.000000e+00 2.270876e-05 ; 0.410219 -2.270876e-05 1.017835e-03 7.614444e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1119 1130 -CG2_Lyso_142 CB_Lyso_144 1 0.000000e+00 1.874617e-05 ; 0.403716 -1.874617e-05 2.590375e-04 3.966379e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1119 1131 -CG2_Lyso_142 CG_Lyso_144 1 0.000000e+00 5.068229e-06 ; 0.362025 -5.068229e-06 3.032425e-04 1.523126e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1119 1132 -CG2_Lyso_142 OD1_Lyso_144 1 0.000000e+00 4.335800e-06 ; 0.357346 -4.335800e-06 1.967537e-03 1.355716e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1119 1133 -CG2_Lyso_142 ND2_Lyso_144 1 0.000000e+00 7.280797e-06 ; 0.373120 -7.280797e-06 1.593800e-04 2.392145e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1119 1134 -CG2_Lyso_142 C_Lyso_144 1 0.000000e+00 5.195703e-06 ; 0.362775 -5.195703e-06 6.798000e-05 8.225457e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1119 1135 -CG2_Lyso_142 CA_Lyso_145 1 5.545250e-03 7.748862e-05 ; 0.490779 9.920747e-02 4.385533e-02 6.371080e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1119 1138 -CG2_Lyso_142 CB_Lyso_145 1 8.032918e-03 6.065953e-05 ; 0.442933 2.659424e-01 7.747028e-01 4.397900e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1119 1139 -CG2_Lyso_142 CG_Lyso_145 1 6.892261e-03 7.762178e-05 ; 0.473446 1.529959e-01 1.647307e-01 8.408542e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1119 1140 -CG2_Lyso_142 CD_Lyso_145 1 8.042708e-03 6.970035e-05 ; 0.453216 2.320116e-01 5.898841e-01 6.477742e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1119 1141 -CG2_Lyso_142 NE_Lyso_145 1 0.000000e+00 6.649034e-06 ; 0.370308 -6.649034e-06 3.250000e-07 3.988545e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1119 1142 -CG2_Lyso_142 CZ_Lyso_145 1 0.000000e+00 7.583271e-06 ; 0.374388 -7.583271e-06 1.690000e-06 7.829782e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1119 1143 -CG2_Lyso_142 NH1_Lyso_145 1 0.000000e+00 4.714950e-06 ; 0.359851 -4.714950e-06 1.003907e-03 7.747427e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1119 1144 -CG2_Lyso_142 NH2_Lyso_145 1 0.000000e+00 4.714950e-06 ; 0.359851 -4.714950e-06 1.003907e-03 7.747427e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1119 1145 -CG2_Lyso_142 C_Lyso_145 1 0.000000e+00 5.771802e-06 ; 0.365968 -5.771802e-06 3.114550e-04 6.878725e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1119 1146 -CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.603634e-06 ; 0.381830 -9.603634e-06 8.133300e-04 1.766072e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1119 1150 - C_Lyso_142 O_Lyso_143 1 0.000000e+00 7.584286e-06 ; 0.374392 -7.584286e-06 9.999330e-01 9.911385e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1120 1128 - C_Lyso_142 N_Lyso_144 1 0.000000e+00 1.053394e-06 ; 0.317602 -1.053394e-06 9.999976e-01 9.937779e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1120 1129 - C_Lyso_142 CA_Lyso_144 1 0.000000e+00 5.459664e-06 ; 0.364276 -5.459664e-06 9.999955e-01 9.295720e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1120 1130 - C_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.727398e-05 ; 0.416529 -2.727398e-05 1.184913e-01 2.054273e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1120 1131 - C_Lyso_142 CG_Lyso_144 1 0.000000e+00 9.009183e-06 ; 0.379802 -9.009183e-06 1.415105e-02 4.409477e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1120 1132 - C_Lyso_142 OD1_Lyso_144 1 0.000000e+00 2.645147e-07 ; 0.283055 -2.645147e-07 3.651076e-02 3.495489e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1120 1133 - C_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.496298e-06 ; 0.341278 -2.496298e-06 8.419600e-04 7.193641e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1120 1134 - C_Lyso_142 C_Lyso_144 1 4.143690e-03 2.375176e-05 ; 0.423043 1.807251e-01 8.130702e-01 2.420473e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1120 1135 - C_Lyso_142 N_Lyso_145 1 3.562597e-03 9.345106e-06 ; 0.371367 3.395385e-01 9.910667e-01 1.189255e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1120 1137 - C_Lyso_142 CA_Lyso_145 1 7.406933e-03 4.678718e-05 ; 0.429947 2.931500e-01 9.961775e-01 3.331797e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1120 1138 - C_Lyso_142 CB_Lyso_145 1 5.990875e-03 2.971554e-05 ; 0.412967 3.019514e-01 9.827977e-01 2.769990e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1120 1139 - C_Lyso_142 CG_Lyso_145 1 2.398441e-03 2.008729e-05 ; 0.450642 7.159401e-02 1.319384e-02 3.279127e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1120 1140 - C_Lyso_142 CD_Lyso_145 1 0.000000e+00 8.963404e-06 ; 0.379641 -8.963404e-06 8.644000e-05 1.161168e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1120 1141 - C_Lyso_142 C_Lyso_145 1 7.747305e-03 5.127875e-05 ; 0.433309 2.926200e-01 3.979921e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1120 1146 - C_Lyso_142 N_Lyso_146 1 3.191155e-03 7.496573e-06 ; 0.364602 3.396042e-01 9.923327e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1120 1148 - C_Lyso_142 CA_Lyso_146 1 8.724254e-03 5.602443e-05 ; 0.431130 3.396403e-01 9.930292e-01 2.500975e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1120 1149 - C_Lyso_142 CB_Lyso_146 1 3.617173e-03 9.629669e-06 ; 0.372283 3.396778e-01 9.937542e-01 6.548125e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1120 1150 - O_Lyso_142 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1121 - O_Lyso_142 CB_Lyso_143 1 0.000000e+00 1.996965e-06 ; 0.334989 -1.996965e-06 1.000000e+00 9.999337e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1121 1124 - O_Lyso_142 CG_Lyso_143 1 0.000000e+00 1.732287e-06 ; 0.331043 -1.732287e-06 9.785491e-01 8.771520e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1121 1125 - O_Lyso_142 C_Lyso_143 1 0.000000e+00 5.133255e-07 ; 0.299134 -5.133255e-07 9.999952e-01 9.999965e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1121 1127 - O_Lyso_142 O_Lyso_143 1 0.000000e+00 2.783434e-06 ; 0.344388 -2.783434e-06 1.000000e+00 9.990603e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1121 1128 - O_Lyso_142 N_Lyso_144 1 0.000000e+00 7.604661e-07 ; 0.309094 -7.604661e-07 1.000000e+00 8.863150e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1121 1129 - O_Lyso_142 CA_Lyso_144 1 0.000000e+00 3.209918e-06 ; 0.348504 -3.209918e-06 9.999116e-01 7.621052e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1121 1130 - O_Lyso_142 CB_Lyso_144 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 8.608452e-03 2.835083e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1121 1131 - O_Lyso_142 CG_Lyso_144 1 0.000000e+00 7.425992e-07 ; 0.308482 -7.425992e-07 2.978655e-03 1.534260e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1121 1132 - O_Lyso_142 OD1_Lyso_144 1 0.000000e+00 5.348216e-06 ; 0.363650 -5.348216e-06 4.793837e-02 3.313550e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1121 1133 - O_Lyso_142 ND2_Lyso_144 1 0.000000e+00 3.044737e-06 ; 0.346973 -3.044737e-06 7.702500e-05 1.452517e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1121 1134 - O_Lyso_142 C_Lyso_144 1 1.539671e-03 3.148614e-06 ; 0.356272 1.882247e-01 9.600846e-01 2.470291e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1121 1135 - O_Lyso_142 O_Lyso_144 1 2.591371e-03 1.559044e-05 ; 0.426470 1.076814e-01 5.807224e-01 7.154782e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1121 1136 - O_Lyso_142 N_Lyso_145 1 6.879467e-04 4.202970e-07 ; 0.291295 2.815097e-01 9.929980e-01 4.164790e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1121 1137 - O_Lyso_142 CA_Lyso_145 1 1.385161e-03 1.982841e-06 ; 0.335710 2.419095e-01 9.930441e-01 8.995755e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1121 1138 - O_Lyso_142 CB_Lyso_145 1 1.320227e-03 1.643867e-06 ; 0.327997 2.650763e-01 9.917034e-01 5.725415e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1121 1139 - O_Lyso_142 CG_Lyso_145 1 2.788989e-03 1.021447e-05 ; 0.392610 1.903784e-01 2.969925e-01 7.328172e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1121 1140 - O_Lyso_142 CD_Lyso_145 1 0.000000e+00 2.070020e-06 ; 0.335994 -2.070020e-06 3.095060e-03 3.699225e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1121 1141 - O_Lyso_142 C_Lyso_145 1 1.922913e-03 2.722131e-06 ; 0.335087 3.395865e-01 9.919910e-01 7.748000e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1121 1146 - O_Lyso_142 O_Lyso_145 1 7.376236e-03 5.037322e-05 ; 0.435573 2.700287e-01 5.234159e-01 2.744405e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1121 1147 - O_Lyso_142 N_Lyso_146 1 3.498477e-04 9.008912e-08 ; 0.252231 3.396454e-01 9.931284e-01 7.047500e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1121 1148 - O_Lyso_142 CA_Lyso_146 1 1.659467e-03 2.026683e-06 ; 0.326941 3.396966e-01 9.941180e-01 5.002125e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1121 1149 - O_Lyso_142 CB_Lyso_146 1 7.188176e-04 3.801953e-07 ; 0.284379 3.397587e-01 9.953186e-01 7.497500e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1121 1150 - O_Lyso_142 C_Lyso_146 1 1.396692e-03 5.583876e-06 ; 0.398388 8.733848e-02 7.349670e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1121 1151 - O_Lyso_142 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1152 - O_Lyso_142 N_Lyso_147 1 0.000000e+00 5.376247e-07 ; 0.300289 -5.376247e-07 6.075375e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1121 1153 - O_Lyso_142 CA_Lyso_147 1 0.000000e+00 8.273603e-06 ; 0.377116 -8.273603e-06 1.907500e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1121 1154 - O_Lyso_142 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1161 - O_Lyso_142 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1172 - O_Lyso_142 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1179 - O_Lyso_142 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1187 - O_Lyso_142 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1194 - O_Lyso_142 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1201 - O_Lyso_142 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1206 - O_Lyso_142 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1217 - O_Lyso_142 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1224 - O_Lyso_142 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1228 - O_Lyso_142 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1235 - O_Lyso_142 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1249 - O_Lyso_142 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1121 1254 - O_Lyso_142 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1121 1255 - O_Lyso_142 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1257 - O_Lyso_142 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1262 - O_Lyso_142 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1121 1274 - O_Lyso_142 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1121 1283 - O_Lyso_142 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1121 1284 - N_Lyso_143 CA_Lyso_144 1 0.000000e+00 2.624557e-06 ; 0.342706 -2.624557e-06 1.000000e+00 9.998201e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1122 1130 - N_Lyso_143 CB_Lyso_144 1 0.000000e+00 4.851571e-06 ; 0.360709 -4.851571e-06 1.766202e-01 7.647881e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1122 1131 - N_Lyso_143 OD1_Lyso_144 1 6.556297e-04 1.151723e-06 ; 0.347361 9.330592e-02 2.308902e-02 3.762140e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1122 1133 - N_Lyso_143 ND2_Lyso_144 1 0.000000e+00 3.992183e-07 ; 0.292932 -3.992183e-07 2.902480e-03 1.090810e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1122 1134 - N_Lyso_143 C_Lyso_144 1 3.624239e-03 1.888870e-05 ; 0.416387 1.738488e-01 9.858053e-02 3.354550e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1122 1135 - N_Lyso_143 N_Lyso_145 1 3.663237e-03 1.337347e-05 ; 0.392401 2.508567e-01 1.766782e-01 2.501375e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1122 1137 - N_Lyso_143 CA_Lyso_145 1 1.122900e-02 1.271971e-04 ; 0.473903 2.478249e-01 1.665633e-01 2.495225e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1122 1138 - N_Lyso_143 N_Lyso_146 1 1.656967e-03 6.628349e-06 ; 0.398427 1.035529e-01 1.007394e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1122 1148 - N_Lyso_143 CA_Lyso_146 1 1.286317e-02 1.426327e-04 ; 0.472221 2.900128e-01 3.783179e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1122 1149 - N_Lyso_143 CB_Lyso_146 1 6.652026e-03 3.336393e-05 ; 0.413733 3.315665e-01 8.487483e-01 7.466800e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1122 1150 - N_Lyso_143 CE_Lyso_147 1 0.000000e+00 5.979230e-06 ; 0.367046 -5.979230e-06 2.136750e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1122 1158 - CA_Lyso_143 CB_Lyso_144 1 0.000000e+00 5.507056e-05 ; 0.441648 -5.507056e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1131 - CA_Lyso_143 CG_Lyso_144 1 0.000000e+00 2.195608e-05 ; 0.409069 -2.195608e-05 8.278755e-01 6.157814e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1123 1132 - CA_Lyso_143 OD1_Lyso_144 1 0.000000e+00 7.296565e-06 ; 0.373187 -7.296565e-06 6.021928e-01 3.161854e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1123 1133 - CA_Lyso_143 ND2_Lyso_144 1 0.000000e+00 4.377817e-05 ; 0.433283 -4.377817e-05 1.220219e-01 3.470669e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1123 1134 - CA_Lyso_143 C_Lyso_144 1 0.000000e+00 9.911282e-06 ; 0.382834 -9.911282e-06 9.999849e-01 9.999916e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1123 1135 - CA_Lyso_143 O_Lyso_144 1 0.000000e+00 3.300526e-05 ; 0.423203 -3.300526e-05 2.446582e-01 6.850149e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1123 1136 - CA_Lyso_143 N_Lyso_145 1 0.000000e+00 6.115115e-06 ; 0.367734 -6.115115e-06 9.999449e-01 4.540403e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1123 1137 - CA_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.310985e-05 ; 0.423314 -3.310985e-05 9.978220e-01 4.300360e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1123 1138 - CA_Lyso_143 CB_Lyso_145 1 6.531620e-03 1.448862e-04 ; 0.530071 7.361305e-02 4.654678e-01 1.112310e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1139 - CA_Lyso_143 CG_Lyso_145 1 0.000000e+00 3.849765e-05 ; 0.428666 -3.849765e-05 9.777000e-05 1.306488e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1140 - CA_Lyso_143 C_Lyso_145 1 8.365245e-03 1.132534e-04 ; 0.488197 1.544707e-01 7.088014e-01 3.515733e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1123 1146 - CA_Lyso_143 N_Lyso_146 1 4.802255e-03 2.271252e-05 ; 0.409704 2.538430e-01 9.918094e-01 7.123917e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1123 1148 - CA_Lyso_143 CA_Lyso_146 1 5.923496e-03 4.821965e-05 ; 0.448512 1.819165e-01 9.922600e-01 2.886267e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1123 1149 - CA_Lyso_143 CB_Lyso_146 1 2.362873e-03 7.401636e-06 ; 0.382514 1.885789e-01 9.921905e-01 2.535376e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1123 1150 - CA_Lyso_143 C_Lyso_146 1 1.558933e-02 2.079269e-04 ; 0.486983 2.922028e-01 6.672056e-01 2.273005e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1123 1151 - CA_Lyso_143 N_Lyso_147 1 1.011233e-02 7.557005e-05 ; 0.442164 3.382925e-01 9.673429e-01 1.609750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1123 1153 - CA_Lyso_143 CA_Lyso_147 1 2.842951e-02 6.366455e-04 ; 0.530911 3.173810e-01 9.800862e-01 2.046325e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1123 1154 - CA_Lyso_143 CB_Lyso_147 1 1.964595e-02 2.849593e-04 ; 0.493839 3.386127e-01 9.733848e-01 8.456450e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1155 - CA_Lyso_143 CG_Lyso_147 1 1.015838e-02 8.593218e-05 ; 0.451393 3.002154e-01 6.974008e-01 2.033090e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1156 - CA_Lyso_143 CD_Lyso_147 1 9.561493e-03 7.605205e-05 ; 0.446784 3.005249e-01 6.800082e-01 1.970492e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1157 - CA_Lyso_143 CE_Lyso_147 1 6.123645e-03 3.352910e-05 ; 0.419825 2.796007e-01 6.245969e-01 2.718730e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1123 1158 - CA_Lyso_143 NZ_Lyso_147 1 6.775516e-03 4.755570e-05 ; 0.437566 2.413361e-01 3.226326e-01 2.955425e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1123 1159 - CB_Lyso_143 CA_Lyso_144 1 0.000000e+00 1.933298e-05 ; 0.404754 -1.933298e-05 1.000000e+00 9.999873e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1124 1130 - CB_Lyso_143 CB_Lyso_144 1 0.000000e+00 1.081621e-05 ; 0.385632 -1.081621e-05 9.844832e-01 4.751614e-01 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1124 1131 - CB_Lyso_143 CG_Lyso_144 1 3.801890e-03 2.690665e-05 ; 0.438171 1.343011e-01 5.247479e-01 3.852789e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1124 1132 - CB_Lyso_143 OD1_Lyso_144 1 1.597057e-03 3.965978e-06 ; 0.367992 1.607794e-01 4.757924e-01 2.087525e-02 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1124 1133 - CB_Lyso_143 ND2_Lyso_144 1 0.000000e+00 2.086049e-05 ; 0.407327 -2.086049e-05 9.420541e-02 2.751496e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1124 1134 - CB_Lyso_143 C_Lyso_144 1 0.000000e+00 7.827580e-05 ; 0.454781 -7.827580e-05 3.801986e-02 6.589602e-01 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1124 1135 - CB_Lyso_143 CA_Lyso_146 1 0.000000e+00 2.396085e-04 ; 0.499220 -2.396085e-04 1.596249e-02 3.933485e-02 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1124 1149 - CB_Lyso_143 CB_Lyso_146 1 4.589364e-03 5.526378e-05 ; 0.478756 9.528058e-02 1.987231e-01 3.116031e-02 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1124 1150 - CB_Lyso_143 N_Lyso_147 1 0.000000e+00 7.089357e-06 ; 0.372292 -7.089357e-06 5.050000e-07 1.335902e-03 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1124 1153 - CB_Lyso_143 CA_Lyso_147 1 0.000000e+00 3.794947e-05 ; 0.428154 -3.794947e-05 3.876775e-04 4.092165e-03 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1124 1154 - CB_Lyso_143 CB_Lyso_147 1 7.513875e-03 1.131023e-04 ; 0.496899 1.247948e-01 2.512245e-02 2.219050e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1124 1155 - CB_Lyso_143 CG_Lyso_147 1 1.034102e-02 1.103921e-04 ; 0.469241 2.421746e-01 5.165071e-01 4.654860e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1124 1156 - CB_Lyso_143 CD_Lyso_147 1 6.449817e-03 4.067610e-05 ; 0.429832 2.556793e-01 6.019986e-01 4.172327e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1124 1157 - CB_Lyso_143 CE_Lyso_147 1 2.813262e-03 8.366051e-06 ; 0.379215 2.365048e-01 5.999933e-01 6.037517e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1124 1158 - CB_Lyso_143 NZ_Lyso_147 1 2.736852e-03 7.835718e-06 ; 0.376823 2.389813e-01 4.419107e-01 4.237715e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1124 1159 - CG_Lyso_143 O_Lyso_143 1 0.000000e+00 3.545147e-05 ; 0.425732 -3.545147e-05 9.153541e-01 9.960633e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1125 1128 - CG_Lyso_143 N_Lyso_144 1 0.000000e+00 7.609920e-07 ; 0.309111 -7.609920e-07 9.999982e-01 9.943671e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1125 1129 - CG_Lyso_143 CA_Lyso_144 1 0.000000e+00 1.192988e-05 ; 0.388794 -1.192988e-05 9.993888e-01 6.816904e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1125 1130 - CG_Lyso_143 CB_Lyso_144 1 5.738863e-03 6.040854e-05 ; 0.468143 1.362992e-01 3.460141e-01 2.443676e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1125 1131 - CG_Lyso_143 CG_Lyso_144 1 3.505116e-03 2.079219e-05 ; 0.425467 1.477219e-01 2.348007e-01 1.327960e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1125 1132 - CG_Lyso_143 OD1_Lyso_144 1 1.160086e-03 2.045927e-06 ; 0.347589 1.644488e-01 2.088548e-01 8.532395e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1125 1133 - CG_Lyso_143 ND2_Lyso_144 1 1.162684e-03 3.411247e-06 ; 0.378363 9.907191e-02 7.919509e-02 1.153543e-02 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1125 1134 - CG_Lyso_143 C_Lyso_144 1 0.000000e+00 9.596546e-06 ; 0.381806 -9.596546e-06 5.150000e-07 2.936599e-02 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1125 1135 - CG_Lyso_143 N_Lyso_145 1 0.000000e+00 6.090454e-06 ; 0.367610 -6.090454e-06 8.750000e-08 1.105690e-02 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1125 1137 - CG_Lyso_143 CB_Lyso_146 1 0.000000e+00 1.228369e-05 ; 0.389742 -1.228369e-05 7.482750e-05 1.862806e-02 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1125 1150 - CG_Lyso_143 CG_Lyso_147 1 0.000000e+00 2.200883e-05 ; 0.409150 -2.200883e-05 6.731750e-05 4.086155e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1125 1156 - CG_Lyso_143 CD_Lyso_147 1 0.000000e+00 2.715402e-04 ; 0.504452 -2.715402e-04 1.033875e-02 4.518500e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1125 1157 - CG_Lyso_143 CE_Lyso_147 1 8.288964e-03 9.917975e-05 ; 0.478249 1.731879e-01 1.557970e-01 5.370112e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1125 1158 - CG_Lyso_143 NZ_Lyso_147 1 4.270539e-03 3.552904e-05 ; 0.450143 1.283282e-01 4.998279e-02 4.121795e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1125 1159 - CD_Lyso_143 O_Lyso_143 1 0.000000e+00 3.545147e-05 ; 0.425732 -3.545147e-05 8.825586e-01 9.880880e-01 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1126 1128 - CD_Lyso_143 N_Lyso_144 1 0.000000e+00 1.202997e-06 ; 0.321136 -1.202997e-06 1.000000e+00 9.868446e-01 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1126 1129 - CD_Lyso_143 CA_Lyso_144 1 0.000000e+00 1.047567e-05 ; 0.384605 -1.047567e-05 9.999898e-01 5.365676e-01 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1126 1130 - CD_Lyso_143 CB_Lyso_144 1 7.149808e-03 9.897399e-05 ; 0.490009 1.291242e-01 2.747110e-01 2.230587e-02 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1126 1131 - CD_Lyso_143 CG_Lyso_144 1 2.758203e-03 2.305846e-05 ; 0.450506 8.248258e-02 4.276019e-02 8.599485e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1126 1132 - CD_Lyso_143 OD1_Lyso_144 1 1.542911e-03 4.834817e-06 ; 0.382537 1.230954e-01 7.252482e-02 6.621297e-03 0.005246 0.001345 1.772574e-06 0.480933 True md_ensemble 1126 1133 - CD_Lyso_143 ND2_Lyso_144 1 1.508620e-03 8.021259e-06 ; 0.417776 7.093448e-02 3.280115e-02 8.257447e-03 0.005246 0.001345 5.567513e-06 0.529062 True md_ensemble 1126 1134 - CD_Lyso_143 C_Lyso_144 1 0.000000e+00 8.868425e-06 ; 0.379304 -8.868425e-06 3.397250e-05 1.703590e-03 0.005246 0.001345 5.570103e-06 0.529082 True md_ensemble 1126 1135 - CD_Lyso_143 N_Lyso_145 1 0.000000e+00 3.985932e-06 ; 0.354849 -3.985932e-06 2.882225e-04 2.690450e-04 0.005246 0.001345 3.232756e-06 0.505630 True md_ensemble 1126 1137 - CD_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.631778e-05 ; 0.426589 -3.631778e-05 1.873575e-04 6.208525e-04 0.005246 0.001345 2.797701e-05 0.605250 True md_ensemble 1126 1138 - CD_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.858812e-05 ; 0.403431 -1.858812e-05 1.172000e-04 1.214070e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1126 1139 - CD_Lyso_143 CB_Lyso_146 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 6.327790e-03 3.246897e-03 0.005246 0.001345 1.013055e-05 0.556123 True md_ensemble 1126 1150 - CD_Lyso_143 CE_Lyso_147 1 0.000000e+00 1.951123e-05 ; 0.405064 -1.951123e-05 1.339875e-04 2.410192e-03 0.005246 0.001345 1.357701e-05 0.569860 True md_ensemble 1126 1158 - C_Lyso_143 CG_Lyso_144 1 0.000000e+00 5.157262e-06 ; 0.362550 -5.157262e-06 9.536252e-01 9.396777e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1127 1132 - C_Lyso_143 OD1_Lyso_144 1 0.000000e+00 1.608303e-06 ; 0.329001 -1.608303e-06 7.447095e-01 4.055605e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1127 1133 - C_Lyso_143 ND2_Lyso_144 1 0.000000e+00 7.695044e-06 ; 0.374844 -7.695044e-06 1.614209e-01 5.019065e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1127 1134 - C_Lyso_143 O_Lyso_144 1 0.000000e+00 3.105904e-06 ; 0.347549 -3.105904e-06 9.958173e-01 9.060768e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1127 1136 - C_Lyso_143 N_Lyso_145 1 0.000000e+00 1.253060e-06 ; 0.322229 -1.253060e-06 9.999963e-01 9.424401e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1127 1137 - C_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.715691e-06 ; 0.359856 -4.715691e-06 9.979621e-01 7.542804e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1127 1138 - C_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.351604e-05 ; 0.392860 -1.351604e-05 3.808674e-01 1.704967e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1139 - C_Lyso_143 CG_Lyso_145 1 0.000000e+00 9.631769e-06 ; 0.381923 -9.631769e-06 1.849000e-05 1.638230e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1140 - C_Lyso_143 C_Lyso_145 1 2.972876e-03 1.325376e-05 ; 0.405689 1.667073e-01 9.733616e-01 3.805636e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1127 1146 - C_Lyso_143 N_Lyso_146 1 1.661725e-03 2.718843e-06 ; 0.343271 2.539068e-01 9.917282e-01 7.114502e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1127 1148 - C_Lyso_143 CA_Lyso_146 1 3.707264e-03 1.527613e-05 ; 0.400399 2.249230e-01 9.919834e-01 1.250331e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1127 1149 - C_Lyso_143 CB_Lyso_146 1 2.599362e-03 7.470733e-06 ; 0.377065 2.261051e-01 9.909997e-01 1.220705e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1127 1150 - C_Lyso_143 C_Lyso_146 1 7.477958e-03 4.232406e-05 ; 0.422151 3.303077e-01 8.282249e-01 2.547275e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1127 1151 - C_Lyso_143 N_Lyso_147 1 2.770938e-03 5.653040e-06 ; 0.356131 3.395562e-01 9.914071e-01 3.677500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1127 1153 - C_Lyso_143 CA_Lyso_147 1 9.259806e-03 6.312545e-05 ; 0.435445 3.395778e-01 9.918240e-01 3.164150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1127 1154 - C_Lyso_143 CB_Lyso_147 1 4.853112e-03 1.733874e-05 ; 0.390991 3.395964e-01 9.921827e-01 2.501425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1155 - C_Lyso_143 CG_Lyso_147 1 3.770339e-03 1.103806e-05 ; 0.378227 3.219645e-01 7.041906e-01 5.932950e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1156 - C_Lyso_143 CD_Lyso_147 1 3.547000e-03 9.805378e-06 ; 0.374628 3.207731e-01 6.880638e-01 2.651275e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1157 - C_Lyso_143 CE_Lyso_147 1 2.200807e-03 3.893652e-06 ; 0.347773 3.109902e-01 5.688681e-01 5.011775e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1127 1158 - C_Lyso_143 NZ_Lyso_147 1 2.444032e-03 6.075801e-06 ; 0.368058 2.457820e-01 1.600764e-01 6.767450e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1127 1159 - O_Lyso_143 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1128 - O_Lyso_143 CB_Lyso_144 1 0.000000e+00 4.004739e-05 ; 0.430079 -4.004739e-05 9.999920e-01 1.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1131 - O_Lyso_143 CG_Lyso_144 1 0.000000e+00 9.708655e-07 ; 0.315450 -9.708655e-07 5.259269e-02 3.760081e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1128 1132 - O_Lyso_143 OD1_Lyso_144 1 0.000000e+00 4.421501e-06 ; 0.357929 -4.421501e-06 7.336184e-01 4.934703e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1128 1133 - O_Lyso_143 ND2_Lyso_144 1 0.000000e+00 1.714521e-06 ; 0.330759 -1.714521e-06 6.872775e-03 2.003479e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1128 1134 - O_Lyso_143 C_Lyso_144 1 0.000000e+00 3.257738e-07 ; 0.288011 -3.257738e-07 9.999907e-01 9.820451e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1128 1135 - O_Lyso_143 O_Lyso_144 1 0.000000e+00 1.366075e-06 ; 0.324556 -1.366075e-06 9.994507e-01 8.735485e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1128 1136 - O_Lyso_143 N_Lyso_145 1 0.000000e+00 1.639048e-06 ; 0.329521 -1.639048e-06 9.906176e-01 6.111427e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1128 1137 - O_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.216210e-06 ; 0.356514 -4.216210e-06 9.864561e-01 4.596365e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1128 1138 - O_Lyso_143 CB_Lyso_145 1 0.000000e+00 2.042869e-06 ; 0.335624 -2.042869e-06 1.879922e-03 1.721498e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1139 - O_Lyso_143 C_Lyso_145 1 1.514505e-03 2.956172e-06 ; 0.353517 1.939776e-01 9.139863e-01 2.102784e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1128 1146 - O_Lyso_143 O_Lyso_145 1 2.384233e-03 1.361960e-05 ; 0.422801 1.043454e-01 5.988144e-01 7.872151e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1128 1147 - O_Lyso_143 N_Lyso_146 1 5.289459e-04 2.899970e-07 ; 0.286086 2.411954e-01 9.863981e-01 9.060495e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1128 1148 - O_Lyso_143 CA_Lyso_146 1 1.078506e-03 1.309324e-06 ; 0.326616 2.220948e-01 9.915678e-01 1.320464e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1128 1149 - O_Lyso_143 CB_Lyso_146 1 9.291298e-04 9.444263e-07 ; 0.317090 2.285203e-01 9.890140e-01 1.162368e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1128 1150 - O_Lyso_143 C_Lyso_146 1 1.656092e-03 2.021074e-06 ; 0.326901 3.392555e-01 9.856264e-01 1.083450e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1128 1151 - O_Lyso_143 O_Lyso_146 1 6.126902e-03 3.894914e-05 ; 0.430404 2.409484e-01 6.524223e-01 6.021635e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1128 1152 - O_Lyso_143 N_Lyso_147 1 3.001201e-04 6.630983e-08 ; 0.245875 3.395879e-01 9.920184e-01 3.327925e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1128 1153 - O_Lyso_143 CA_Lyso_147 1 1.618548e-03 1.928535e-06 ; 0.325599 3.395970e-01 9.921943e-01 1.009737e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1128 1154 - O_Lyso_143 CB_Lyso_147 1 7.658825e-04 4.317732e-07 ; 0.287419 3.396320e-01 9.928705e-01 7.500925e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1155 - O_Lyso_143 CG_Lyso_147 1 7.475773e-04 4.175729e-07 ; 0.286976 3.345954e-01 9.002397e-01 1.005240e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1156 - O_Lyso_143 CD_Lyso_147 1 1.144420e-03 1.009698e-06 ; 0.309695 3.242794e-01 7.366131e-01 1.040545e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1157 - O_Lyso_143 CE_Lyso_147 1 8.140811e-04 5.297839e-07 ; 0.294378 3.127351e-01 5.885013e-01 5.369275e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1128 1158 - O_Lyso_143 NZ_Lyso_147 1 3.230759e-04 1.227433e-07 ; 0.269122 2.125942e-01 8.395660e-02 3.200925e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1128 1159 - O_Lyso_143 C_Lyso_147 1 1.627002e-03 6.442572e-06 ; 0.397752 1.027205e-01 9.912177e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1128 1160 - O_Lyso_143 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1161 - O_Lyso_143 N_Lyso_148 1 0.000000e+00 5.916396e-07 ; 0.302695 -5.916396e-07 2.886825e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1128 1162 - O_Lyso_143 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1172 - O_Lyso_143 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1179 - O_Lyso_143 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1187 - O_Lyso_143 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1194 - O_Lyso_143 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1201 - O_Lyso_143 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1206 - O_Lyso_143 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1217 - O_Lyso_143 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1224 - O_Lyso_143 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1228 - O_Lyso_143 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1235 - O_Lyso_143 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1249 - O_Lyso_143 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1128 1254 - O_Lyso_143 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1128 1255 - O_Lyso_143 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1257 - O_Lyso_143 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1262 - O_Lyso_143 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1128 1274 - O_Lyso_143 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1128 1283 - O_Lyso_143 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1128 1284 - N_Lyso_144 OD1_Lyso_144 1 0.000000e+00 7.501857e-07 ; 0.308743 -7.501857e-07 9.430778e-01 6.909712e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1129 1133 - N_Lyso_144 ND2_Lyso_144 1 0.000000e+00 4.556098e-06 ; 0.358825 -4.556098e-06 9.123051e-01 8.753807e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1129 1134 - N_Lyso_144 CA_Lyso_145 1 0.000000e+00 4.307139e-06 ; 0.357149 -4.307139e-06 9.999912e-01 9.999562e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1129 1138 - N_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.543872e-06 ; 0.364741 -5.543872e-06 5.689573e-01 2.154194e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1139 - N_Lyso_144 CG_Lyso_145 1 0.000000e+00 5.591694e-06 ; 0.365002 -5.591694e-06 1.229000e-05 1.335857e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1140 - N_Lyso_144 C_Lyso_145 1 2.219360e-03 1.076704e-05 ; 0.411445 1.143666e-01 5.192991e-01 5.618096e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1129 1146 - N_Lyso_144 N_Lyso_146 1 2.803201e-03 8.704538e-06 ; 0.381958 2.256850e-01 7.421885e-01 9.217200e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1129 1148 - N_Lyso_144 CA_Lyso_146 1 9.537971e-03 9.586323e-05 ; 0.464550 2.372466e-01 7.209733e-01 7.150997e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1129 1149 - N_Lyso_144 CB_Lyso_146 1 3.138845e-03 2.182677e-05 ; 0.436888 1.128471e-01 4.186882e-02 4.665463e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1129 1150 - N_Lyso_144 N_Lyso_147 1 2.457148e-03 9.651837e-06 ; 0.397219 1.563842e-01 2.814234e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1129 1153 - N_Lyso_144 CA_Lyso_147 1 1.170067e-02 1.337133e-04 ; 0.474600 2.559686e-01 1.951431e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1129 1154 - N_Lyso_144 CB_Lyso_147 1 8.169595e-03 5.216343e-05 ; 0.430719 3.198710e-01 6.760989e-01 1.337000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1155 - N_Lyso_144 CG_Lyso_147 1 7.546354e-03 5.003685e-05 ; 0.433436 2.845276e-01 3.400435e-01 2.585900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1156 - N_Lyso_144 CD_Lyso_147 1 5.711334e-03 2.781984e-05 ; 0.411721 2.931302e-01 4.019608e-01 7.910000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1157 - N_Lyso_144 CE_Lyso_147 1 2.340337e-03 5.517956e-06 ; 0.364824 2.481525e-01 1.676277e-01 4.999775e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1129 1158 - N_Lyso_144 NZ_Lyso_147 1 2.091120e-03 7.380006e-06 ; 0.390193 1.481293e-01 2.396889e-02 2.610400e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1129 1159 - N_Lyso_144 NH1_Lyso_148 1 0.000000e+00 1.381718e-06 ; 0.324864 -1.381718e-06 2.933750e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1129 1169 - N_Lyso_144 NH2_Lyso_148 1 0.000000e+00 1.381718e-06 ; 0.324864 -1.381718e-06 2.933750e-05 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1129 1170 - CA_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.191560e-05 ; 0.439482 -5.191560e-05 9.999978e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1139 - CA_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 6.071713e-02 8.678762e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1140 - CA_Lyso_144 C_Lyso_145 1 0.000000e+00 8.235145e-06 ; 0.376969 -8.235145e-06 1.000000e+00 9.999928e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1130 1146 - CA_Lyso_144 O_Lyso_145 1 0.000000e+00 3.082766e-05 ; 0.420803 -3.082766e-05 2.583236e-01 6.689990e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1130 1147 - CA_Lyso_144 N_Lyso_146 1 0.000000e+00 4.215534e-06 ; 0.356509 -4.215534e-06 9.999986e-01 4.898475e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1148 - CA_Lyso_144 CA_Lyso_146 1 0.000000e+00 2.468268e-05 ; 0.413079 -2.468268e-05 9.999727e-01 4.637442e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1130 1149 - CA_Lyso_144 CB_Lyso_146 1 6.620683e-03 1.228561e-04 ; 0.514536 8.919671e-02 5.916969e-01 1.044314e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1130 1150 - CA_Lyso_144 C_Lyso_146 1 9.512685e-03 1.237806e-04 ; 0.484981 1.827653e-01 7.722288e-01 2.209476e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1130 1151 - CA_Lyso_144 N_Lyso_147 1 5.191727e-03 2.408327e-05 ; 0.408383 2.798004e-01 9.994271e-01 4.333420e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1153 - CA_Lyso_144 CA_Lyso_147 1 8.517723e-03 7.640042e-05 ; 0.455822 2.374058e-01 9.999970e-01 9.887842e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1130 1154 - CA_Lyso_144 CB_Lyso_147 1 3.806256e-03 1.433552e-05 ; 0.394445 2.526519e-01 9.999932e-01 7.351002e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1155 - CA_Lyso_144 CG_Lyso_147 1 7.365036e-03 5.516059e-05 ; 0.442326 2.458447e-01 9.532073e-01 7.998772e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1156 - CA_Lyso_144 CD_Lyso_147 1 5.896623e-03 3.521558e-05 ; 0.425947 2.468379e-01 8.556011e-01 7.042387e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1157 - CA_Lyso_144 CE_Lyso_147 1 3.690532e-03 1.474835e-05 ; 0.398360 2.308738e-01 5.740734e-01 6.445155e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1158 - CA_Lyso_144 NZ_Lyso_147 1 4.697829e-03 3.098269e-05 ; 0.433049 1.780801e-01 1.570439e-01 4.921877e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1130 1159 - CA_Lyso_144 C_Lyso_147 1 1.654533e-02 2.354908e-04 ; 0.492285 2.906142e-01 3.827682e-01 4.383350e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1130 1160 - CA_Lyso_144 N_Lyso_148 1 1.198436e-02 1.082786e-04 ; 0.456374 3.316095e-01 8.494583e-01 6.470000e-06 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1162 - CA_Lyso_144 CA_Lyso_148 1 3.663623e-02 1.007341e-03 ; 0.549386 3.331080e-01 8.745741e-01 4.008400e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1130 1163 - CA_Lyso_144 CB_Lyso_148 1 2.468540e-02 4.675324e-04 ; 0.516292 3.258431e-01 7.593548e-01 2.565300e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1164 - CA_Lyso_144 CG_Lyso_148 1 1.740003e-02 2.245890e-04 ; 0.484328 3.370168e-01 9.436416e-01 2.956900e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1165 - CA_Lyso_144 CD_Lyso_148 1 2.389259e-02 4.548456e-04 ; 0.516734 3.137634e-01 6.003872e-01 7.511250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1130 1166 - CA_Lyso_144 NE_Lyso_148 1 9.756002e-03 8.903393e-05 ; 0.457138 2.672565e-01 2.430408e-01 3.114000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1167 - CA_Lyso_144 CZ_Lyso_148 1 8.872327e-03 5.881288e-05 ; 0.433417 3.346129e-01 9.005450e-01 4.727775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1130 1168 - CA_Lyso_144 NH1_Lyso_148 1 5.117337e-03 2.020424e-05 ; 0.397557 3.240302e-01 7.330523e-01 1.262875e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1169 - CA_Lyso_144 NH2_Lyso_148 1 5.117337e-03 2.020424e-05 ; 0.397557 3.240302e-01 7.330523e-01 1.262875e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1130 1170 - CB_Lyso_144 CA_Lyso_145 1 0.000000e+00 2.805549e-05 ; 0.417511 -2.805549e-05 9.999995e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1131 1138 - CB_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.031307e-05 ; 0.406426 -2.031307e-05 9.404959e-01 5.285665e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1139 - CB_Lyso_144 CG_Lyso_145 1 0.000000e+00 2.029243e-05 ; 0.406391 -2.029243e-05 1.334775e-04 1.713092e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1140 - CB_Lyso_144 C_Lyso_145 1 0.000000e+00 7.642566e-05 ; 0.453875 -7.642566e-05 4.962490e-02 5.502667e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1131 1146 - CB_Lyso_144 CA_Lyso_147 1 7.357360e-03 1.708017e-04 ; 0.534107 7.923037e-02 5.377270e-02 1.152019e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1131 1154 - CB_Lyso_144 CB_Lyso_147 1 1.034090e-02 1.331326e-04 ; 0.484121 2.008039e-01 3.977662e-01 8.013725e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1155 - CB_Lyso_144 CG_Lyso_147 1 0.000000e+00 1.588487e-04 ; 0.482409 -1.588487e-04 3.570966e-02 9.170457e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1156 - CB_Lyso_144 CD_Lyso_147 1 8.420986e-03 1.021526e-04 ; 0.479344 1.735468e-01 2.163946e-01 7.406962e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1157 - CB_Lyso_144 CE_Lyso_147 1 3.573019e-03 2.416586e-05 ; 0.434872 1.320713e-01 1.020708e-01 7.826307e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1158 - CB_Lyso_144 NZ_Lyso_147 1 2.057009e-03 1.238751e-05 ; 0.426538 8.539418e-02 2.515752e-02 4.780927e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1131 1159 - CB_Lyso_144 CA_Lyso_148 1 0.000000e+00 3.851989e-05 ; 0.428687 -3.851989e-05 3.337550e-04 8.821550e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1131 1163 - CB_Lyso_144 CG_Lyso_148 1 1.466094e-02 1.977372e-04 ; 0.487889 2.717534e-01 3.783376e-01 1.918297e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1165 - CB_Lyso_144 CD_Lyso_148 1 1.290465e-02 1.652918e-04 ; 0.483709 2.518729e-01 2.004059e-01 1.495680e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1131 1166 - CB_Lyso_144 NE_Lyso_148 1 5.661528e-03 3.364557e-05 ; 0.425597 2.381659e-01 1.380411e-01 3.128900e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1131 1167 - CB_Lyso_144 CZ_Lyso_148 1 4.356920e-03 1.423256e-05 ; 0.385198 3.334389e-01 8.802200e-01 1.166322e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1131 1168 - CB_Lyso_144 NH1_Lyso_148 1 1.686201e-03 2.323810e-06 ; 0.333592 3.058850e-01 7.595317e-01 1.983080e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1131 1169 - CB_Lyso_144 NH2_Lyso_148 1 1.686201e-03 2.323810e-06 ; 0.333592 3.058850e-01 7.595317e-01 1.983080e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1131 1170 - CG_Lyso_144 O_Lyso_144 1 0.000000e+00 1.879944e-06 ; 0.333308 -1.879944e-06 5.066368e-01 7.086778e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1132 1136 - CG_Lyso_144 N_Lyso_145 1 0.000000e+00 1.671985e-06 ; 0.330067 -1.671985e-06 7.853141e-01 8.289166e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1132 1137 - CG_Lyso_144 CA_Lyso_145 1 0.000000e+00 1.904039e-05 ; 0.404240 -1.904039e-05 2.051707e-01 4.696644e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1132 1138 - CG_Lyso_144 CB_Lyso_145 1 0.000000e+00 6.201928e-06 ; 0.368166 -6.201928e-06 5.290073e-02 6.155159e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1139 - CG_Lyso_144 CA_Lyso_147 1 0.000000e+00 1.491939e-05 ; 0.396107 -1.491939e-05 1.602622e-03 4.127362e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1132 1154 - CG_Lyso_144 CB_Lyso_147 1 3.048450e-03 2.350845e-05 ; 0.444485 9.882663e-02 3.565587e-02 5.218407e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1155 - CG_Lyso_144 CG_Lyso_147 1 0.000000e+00 9.439907e-05 ; 0.461935 -9.439907e-05 7.385380e-03 4.535045e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1156 - CG_Lyso_144 CD_Lyso_147 1 4.470851e-03 2.991672e-05 ; 0.434098 1.670345e-01 1.287653e-01 5.002515e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1157 - CG_Lyso_144 CE_Lyso_147 1 1.790453e-03 6.266958e-06 ; 0.389657 1.278820e-01 8.346725e-02 6.943047e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1158 - CG_Lyso_144 NZ_Lyso_147 1 7.026645e-04 1.277551e-06 ; 0.349359 9.661796e-02 3.864373e-02 5.903890e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1132 1159 - CG_Lyso_144 C_Lyso_147 1 0.000000e+00 5.642487e-06 ; 0.365277 -5.642487e-06 5.825000e-07 3.352625e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1132 1160 - CG_Lyso_144 N_Lyso_148 1 0.000000e+00 1.742666e-06 ; 0.331208 -1.742666e-06 4.810650e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1132 1162 - CG_Lyso_144 CB_Lyso_148 1 2.754351e-03 1.816838e-05 ; 0.433061 1.043908e-01 1.023942e-02 5.005325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1164 - CG_Lyso_144 CG_Lyso_148 1 4.120985e-03 2.109260e-05 ; 0.415134 2.012853e-01 6.738321e-02 1.219575e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1165 - CG_Lyso_144 CD_Lyso_148 1 2.455965e-03 8.911600e-06 ; 0.392003 1.692111e-01 6.071845e-02 2.261150e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1132 1166 - CG_Lyso_144 NE_Lyso_148 1 1.348902e-03 2.934116e-06 ; 0.359956 1.550328e-01 2.741247e-02 7.505275e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1132 1167 - CG_Lyso_144 CZ_Lyso_148 1 2.744652e-03 7.459435e-06 ; 0.373568 2.524694e-01 1.936465e-01 1.428565e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1132 1168 - CG_Lyso_144 NH1_Lyso_148 1 8.925498e-04 8.199500e-07 ; 0.311788 2.428944e-01 2.673865e-01 2.376242e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1132 1169 - CG_Lyso_144 NH2_Lyso_148 1 8.925498e-04 8.199500e-07 ; 0.311788 2.428944e-01 2.673865e-01 2.376242e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1132 1170 -OD1_Lyso_144 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1133 -OD1_Lyso_144 C_Lyso_144 1 0.000000e+00 1.369956e-06 ; 0.324633 -1.369956e-06 8.419872e-01 6.957565e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1133 1135 -OD1_Lyso_144 O_Lyso_144 1 0.000000e+00 1.790364e-06 ; 0.331954 -1.790364e-06 6.934001e-01 5.676197e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1133 1136 -OD1_Lyso_144 N_Lyso_145 1 0.000000e+00 2.294474e-07 ; 0.279720 -2.294474e-07 1.179730e-01 2.992249e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1133 1137 -OD1_Lyso_144 CA_Lyso_145 1 0.000000e+00 3.443731e-06 ; 0.350552 -3.443731e-06 9.840130e-02 2.569784e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1133 1138 -OD1_Lyso_144 CB_Lyso_145 1 0.000000e+00 8.969405e-07 ; 0.313374 -8.969405e-07 5.634066e-02 4.289714e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1139 -OD1_Lyso_144 CG_Lyso_145 1 0.000000e+00 4.727297e-06 ; 0.359930 -4.727297e-06 7.077750e-05 2.983190e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1140 -OD1_Lyso_144 CD_Lyso_145 1 0.000000e+00 3.221685e-06 ; 0.348610 -3.221685e-06 1.470000e-06 1.118005e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1141 -OD1_Lyso_144 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1147 -OD1_Lyso_144 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1152 -OD1_Lyso_144 CB_Lyso_147 1 1.299793e-03 2.904659e-06 ; 0.361579 1.454096e-01 6.161038e-02 3.644742e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1155 -OD1_Lyso_144 CG_Lyso_147 1 1.330229e-03 4.296426e-06 ; 0.384471 1.029640e-01 2.743818e-02 3.705285e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1156 -OD1_Lyso_144 CD_Lyso_147 1 1.438845e-03 2.372750e-06 ; 0.343721 2.181304e-01 2.435177e-01 3.502792e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1157 -OD1_Lyso_144 CE_Lyso_147 1 4.574346e-04 3.246755e-07 ; 0.298667 1.611196e-01 1.342882e-01 5.853005e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1158 -OD1_Lyso_144 NZ_Lyso_147 1 1.295576e-04 2.832946e-08 ; 0.245450 1.481248e-01 9.741200e-02 5.466325e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1133 1159 -OD1_Lyso_144 C_Lyso_147 1 0.000000e+00 1.369232e-06 ; 0.324618 -1.369232e-06 1.761000e-05 3.363975e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1133 1160 -OD1_Lyso_144 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1161 -OD1_Lyso_144 N_Lyso_148 1 0.000000e+00 5.285289e-07 ; 0.299863 -5.285289e-07 6.886375e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1133 1162 -OD1_Lyso_144 CB_Lyso_148 1 1.054854e-03 2.140424e-06 ; 0.355810 1.299646e-01 1.683628e-02 5.560750e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1164 -OD1_Lyso_144 CG_Lyso_148 1 1.214723e-03 1.810154e-06 ; 0.337966 2.037884e-01 7.074403e-02 9.901000e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1165 -OD1_Lyso_144 CD_Lyso_148 1 8.136570e-04 9.216111e-07 ; 0.322863 1.795871e-01 5.454325e-02 1.660062e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1133 1166 -OD1_Lyso_144 NE_Lyso_148 1 3.459596e-04 2.007467e-07 ; 0.288804 1.490536e-01 2.440355e-02 8.478125e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1133 1167 -OD1_Lyso_144 CZ_Lyso_148 1 6.647370e-04 5.197006e-07 ; 0.303518 2.125624e-01 8.390479e-02 1.160095e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1133 1168 -OD1_Lyso_144 NH1_Lyso_148 1 2.208164e-04 6.059113e-08 ; 0.254916 2.011841e-01 8.784304e-02 1.756722e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1133 1169 -OD1_Lyso_144 NH2_Lyso_148 1 2.208164e-04 6.059113e-08 ; 0.254916 2.011841e-01 8.784304e-02 1.756722e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1133 1170 -OD1_Lyso_144 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1172 -OD1_Lyso_144 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1179 -OD1_Lyso_144 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1187 -OD1_Lyso_144 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1194 -OD1_Lyso_144 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1201 -OD1_Lyso_144 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1206 -OD1_Lyso_144 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1217 -OD1_Lyso_144 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1224 -OD1_Lyso_144 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1228 -OD1_Lyso_144 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1235 -OD1_Lyso_144 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1249 -OD1_Lyso_144 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1133 1254 -OD1_Lyso_144 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1133 1255 -OD1_Lyso_144 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1257 -OD1_Lyso_144 O_Lyso_160 1 0.000000e+00 4.243897e-06 ; 0.356709 -4.243897e-06 8.672750e-05 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1133 1262 -OD1_Lyso_144 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1133 1274 -OD1_Lyso_144 O1_Lyso_162 1 0.000000e+00 4.046643e-06 ; 0.355297 -4.046643e-06 1.642250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1133 1283 -OD1_Lyso_144 O2_Lyso_162 1 0.000000e+00 4.046643e-06 ; 0.355297 -4.046643e-06 1.642250e-05 0.000000e+00 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1133 1284 -ND2_Lyso_144 C_Lyso_144 1 0.000000e+00 9.681225e-06 ; 0.382086 -9.681225e-06 7.663457e-01 9.462175e-01 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1134 1135 -ND2_Lyso_144 O_Lyso_144 1 0.000000e+00 2.259347e-06 ; 0.338453 -2.259347e-06 8.237846e-02 2.687262e-01 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1134 1136 -ND2_Lyso_144 N_Lyso_145 1 0.000000e+00 7.463442e-06 ; 0.373891 -7.463442e-06 1.090859e-01 3.920444e-01 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1134 1137 -ND2_Lyso_144 CA_Lyso_145 1 0.000000e+00 5.233558e-05 ; 0.439778 -5.233558e-05 7.747270e-02 2.927286e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1134 1138 -ND2_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.327295e-05 ; 0.411059 -2.327295e-05 1.214149e-02 4.469957e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1139 -ND2_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.053895e-05 ; 0.384798 -1.053895e-05 3.877500e-05 2.944530e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1140 -ND2_Lyso_144 CA_Lyso_147 1 0.000000e+00 4.178373e-06 ; 0.356246 -4.178373e-06 2.794820e-03 7.373205e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1134 1154 -ND2_Lyso_144 CB_Lyso_147 1 0.000000e+00 2.818222e-05 ; 0.417668 -2.818222e-05 1.536746e-02 7.960467e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1155 -ND2_Lyso_144 CG_Lyso_147 1 0.000000e+00 1.718827e-05 ; 0.400808 -1.718827e-05 8.825540e-03 8.469962e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1156 -ND2_Lyso_144 CD_Lyso_147 1 7.663804e-04 2.031025e-06 ; 0.372002 7.229588e-02 3.400547e-02 8.336975e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1157 -ND2_Lyso_144 CE_Lyso_147 1 0.000000e+00 3.453485e-06 ; 0.350635 -3.453485e-06 3.203137e-02 1.149488e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1158 -ND2_Lyso_144 NZ_Lyso_147 1 0.000000e+00 2.471228e-06 ; 0.340991 -2.471228e-06 2.470222e-02 8.874092e-03 0.005246 0.001345 2.596154e-06 0.496473 True md_ensemble 1134 1159 -ND2_Lyso_144 C_Lyso_147 1 0.000000e+00 3.396543e-06 ; 0.350149 -3.396543e-06 2.576975e-04 1.970525e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1134 1160 -ND2_Lyso_144 N_Lyso_148 1 0.000000e+00 1.574702e-06 ; 0.328423 -1.574702e-06 1.001357e-03 2.759200e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1134 1162 -ND2_Lyso_144 CB_Lyso_148 1 2.434710e-03 1.505876e-05 ; 0.428440 9.841136e-02 1.121997e-02 1.655410e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1164 -ND2_Lyso_144 CG_Lyso_148 1 1.653460e-03 4.909148e-06 ; 0.379113 1.392263e-01 3.588746e-02 2.394270e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1165 -ND2_Lyso_144 CD_Lyso_148 1 9.248799e-04 1.634205e-06 ; 0.347699 1.308592e-01 4.590358e-02 3.603610e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1134 1166 -ND2_Lyso_144 NE_Lyso_148 1 5.480359e-04 5.159637e-07 ; 0.313065 1.455254e-01 3.164044e-02 1.867572e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1134 1167 -ND2_Lyso_144 CZ_Lyso_148 1 9.706228e-04 1.168857e-06 ; 0.326176 2.015022e-01 1.563019e-01 3.106517e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1134 1168 -ND2_Lyso_144 NH1_Lyso_148 1 5.187273e-04 2.998012e-07 ; 0.288613 2.243804e-01 2.165444e-01 2.758352e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1134 1169 -ND2_Lyso_144 NH2_Lyso_148 1 5.187273e-04 2.998012e-07 ; 0.288613 2.243804e-01 2.165444e-01 2.758352e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1134 1170 - C_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.997887e-01 9.994286e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1140 - C_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.845117e-03 4.230352e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1141 - C_Lyso_144 O_Lyso_145 1 0.000000e+00 3.269639e-06 ; 0.349040 -3.269639e-06 9.999990e-01 9.002722e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1135 1147 - C_Lyso_144 N_Lyso_146 1 0.000000e+00 1.314979e-06 ; 0.323527 -1.314979e-06 1.000000e+00 9.477837e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1148 - C_Lyso_144 CA_Lyso_146 1 0.000000e+00 4.807918e-06 ; 0.360437 -4.807918e-06 1.000000e+00 7.592024e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1135 1149 - C_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.047062e-05 ; 0.384590 -1.047062e-05 3.017117e-01 1.597179e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1135 1150 - C_Lyso_144 C_Lyso_146 1 3.323169e-03 1.516115e-05 ; 0.407252 1.821011e-01 9.781043e-01 2.834898e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1135 1151 - C_Lyso_144 N_Lyso_147 1 2.041026e-03 3.538923e-06 ; 0.346607 2.942835e-01 9.998460e-01 3.271165e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1153 - C_Lyso_144 CA_Lyso_147 1 5.084261e-03 2.326888e-05 ; 0.407466 2.777284e-01 9.999847e-01 4.514097e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1135 1154 - C_Lyso_144 CB_Lyso_147 1 4.100439e-03 1.384095e-05 ; 0.387308 3.036930e-01 9.995755e-01 2.723465e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1155 - C_Lyso_144 CG_Lyso_147 1 7.600956e-03 6.028023e-05 ; 0.446565 2.396081e-01 4.646168e-01 4.401485e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1156 - C_Lyso_144 CD_Lyso_147 1 8.801965e-03 8.153712e-05 ; 0.458278 2.375439e-01 1.627380e-01 1.604817e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1157 - C_Lyso_144 CE_Lyso_147 1 5.297458e-03 3.816471e-05 ; 0.439473 1.838286e-01 6.838424e-02 1.916547e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1158 - C_Lyso_144 NZ_Lyso_147 1 0.000000e+00 3.347445e-06 ; 0.349725 -3.347445e-06 2.580600e-04 1.741470e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1135 1159 - C_Lyso_144 C_Lyso_147 1 7.769285e-03 4.754712e-05 ; 0.427685 3.173788e-01 6.441152e-01 6.625000e-07 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1135 1160 - C_Lyso_144 N_Lyso_148 1 3.310171e-03 8.063800e-06 ; 0.366816 3.397043e-01 9.942658e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1162 - C_Lyso_144 CA_Lyso_148 1 1.123261e-02 9.288596e-05 ; 0.449688 3.395874e-01 9.920085e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1135 1163 - C_Lyso_144 CB_Lyso_148 1 6.477303e-03 3.092889e-05 ; 0.410357 3.391283e-01 9.831920e-01 1.181325e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1164 - C_Lyso_144 CG_Lyso_148 1 4.829052e-03 1.727355e-05 ; 0.391069 3.375066e-01 9.526707e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1165 - C_Lyso_144 CD_Lyso_148 1 8.607772e-03 5.584770e-05 ; 0.431869 3.316777e-01 8.505848e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1135 1166 - C_Lyso_144 NE_Lyso_148 1 3.945267e-03 1.225004e-05 ; 0.381953 3.176547e-01 6.475803e-01 6.412500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1167 - C_Lyso_144 CZ_Lyso_148 1 2.763918e-03 5.671807e-06 ; 0.356478 3.367200e-01 9.382114e-01 2.500575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1135 1168 - C_Lyso_144 NH1_Lyso_148 1 1.708872e-03 2.226203e-06 ; 0.330478 3.279399e-01 7.909565e-01 3.749500e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1169 - C_Lyso_144 NH2_Lyso_148 1 1.708872e-03 2.226203e-06 ; 0.330478 3.279399e-01 7.909565e-01 3.749500e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1135 1170 - O_Lyso_144 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1136 - O_Lyso_144 CB_Lyso_145 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999718e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1139 - O_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.576382e-06 ; 0.369969 -6.576382e-06 2.407925e-04 6.525529e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1140 - O_Lyso_144 C_Lyso_145 1 0.000000e+00 3.929315e-07 ; 0.292545 -3.929315e-07 1.000000e+00 9.818610e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1136 1146 - O_Lyso_144 O_Lyso_145 1 0.000000e+00 1.619776e-06 ; 0.329196 -1.619776e-06 1.000000e+00 8.602238e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1136 1147 - O_Lyso_144 N_Lyso_146 1 0.000000e+00 2.781912e-06 ; 0.344373 -2.781912e-06 9.996877e-01 5.961103e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1148 - O_Lyso_144 CA_Lyso_146 1 0.000000e+00 5.418885e-06 ; 0.364048 -5.418885e-06 9.983518e-01 4.551724e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1136 1149 - O_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.771094e-06 ; 0.331655 -1.771094e-06 7.725125e-04 1.697649e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1136 1150 - O_Lyso_144 C_Lyso_146 1 1.675779e-03 3.434930e-06 ; 0.356410 2.043880e-01 9.343118e-01 1.755620e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1136 1151 - O_Lyso_144 O_Lyso_146 1 2.509871e-03 1.515755e-05 ; 0.426740 1.038996e-01 5.523940e-01 7.325123e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1136 1152 - O_Lyso_144 N_Lyso_147 1 5.854118e-04 3.167975e-07 ; 0.285465 2.704464e-01 9.984158e-01 5.192607e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1153 - O_Lyso_144 CA_Lyso_147 1 1.250102e-03 1.550700e-06 ; 0.327791 2.519433e-01 9.999138e-01 7.452390e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1136 1154 - O_Lyso_144 CB_Lyso_147 1 1.105379e-03 1.139965e-06 ; 0.317856 2.679605e-01 9.996529e-01 5.456530e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1155 - O_Lyso_144 CG_Lyso_147 1 2.146779e-03 5.154477e-06 ; 0.365931 2.235269e-01 4.953626e-01 6.415540e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1156 - O_Lyso_144 CD_Lyso_147 1 2.711814e-03 1.398918e-05 ; 0.415676 1.314219e-01 4.176176e-02 3.242785e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1157 - O_Lyso_144 CE_Lyso_147 1 1.751301e-03 7.739435e-06 ; 0.405096 9.907235e-02 2.433315e-02 3.544297e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1158 - O_Lyso_144 NZ_Lyso_147 1 0.000000e+00 1.297415e-06 ; 0.323164 -1.297415e-06 7.583000e-05 3.277235e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1136 1159 - O_Lyso_144 C_Lyso_147 1 1.839158e-03 2.489337e-06 ; 0.332591 3.396993e-01 9.941696e-01 2.546125e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1136 1160 - O_Lyso_144 O_Lyso_147 1 5.933102e-03 3.946050e-05 ; 0.433657 2.230186e-01 5.015954e-01 6.560792e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1136 1161 - O_Lyso_144 N_Lyso_148 1 3.847857e-04 1.088690e-07 ; 0.256221 3.399960e-01 9.999221e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1162 - O_Lyso_144 CA_Lyso_148 1 2.164488e-03 3.444892e-06 ; 0.341694 3.399968e-01 9.999369e-01 1.817500e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1136 1163 - O_Lyso_144 CB_Lyso_148 1 1.184041e-03 1.030847e-06 ; 0.309009 3.400000e-01 9.999999e-01 2.501175e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1164 - O_Lyso_144 CG_Lyso_148 1 1.088302e-03 8.733767e-07 ; 0.304842 3.390295e-01 9.813059e-01 1.661875e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1165 - O_Lyso_144 CD_Lyso_148 1 2.973582e-03 6.560470e-06 ; 0.360808 3.369495e-01 9.424061e-01 2.255425e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1136 1166 - O_Lyso_144 NE_Lyso_148 1 1.534072e-03 1.875318e-06 ; 0.326993 3.137305e-01 6.000029e-01 2.500525e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1167 - O_Lyso_144 CZ_Lyso_148 1 1.814709e-03 2.490989e-06 ; 0.333371 3.305081e-01 8.314590e-01 4.445900e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1136 1168 - O_Lyso_144 NH1_Lyso_148 1 1.107722e-03 1.025391e-06 ; 0.312183 2.991659e-01 4.520171e-01 6.185325e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1169 - O_Lyso_144 NH2_Lyso_148 1 1.107722e-03 1.025391e-06 ; 0.312183 2.991659e-01 4.520171e-01 6.185325e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1136 1170 - O_Lyso_144 C_Lyso_148 1 0.000000e+00 1.013270e-06 ; 0.316575 -1.013270e-06 3.032000e-04 6.422000e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1136 1171 - O_Lyso_144 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1172 - O_Lyso_144 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1179 - O_Lyso_144 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1187 - O_Lyso_144 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1194 - O_Lyso_144 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1201 - O_Lyso_144 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1206 - O_Lyso_144 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1217 - O_Lyso_144 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1224 - O_Lyso_144 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1228 - O_Lyso_144 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1235 - O_Lyso_144 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1249 - O_Lyso_144 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1136 1254 - O_Lyso_144 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1136 1255 - O_Lyso_144 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1257 - O_Lyso_144 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1262 - O_Lyso_144 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1136 1274 - O_Lyso_144 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1136 1283 - O_Lyso_144 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1136 1284 - N_Lyso_145 CD_Lyso_145 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.178650e-01 9.432357e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1141 - N_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.696923e-06 ; 0.359736 -4.696923e-06 9.999951e-01 9.999802e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1137 1149 - N_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.299149e-06 ; 0.357093 -4.299149e-06 2.812067e-01 1.907172e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1137 1150 - N_Lyso_145 C_Lyso_146 1 2.174571e-03 1.097035e-05 ; 0.414134 1.077623e-01 3.341959e-01 4.110991e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1137 1151 - N_Lyso_145 N_Lyso_147 1 3.212484e-03 1.101374e-05 ; 0.388313 2.342540e-01 5.473518e-01 5.754215e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1137 1153 - N_Lyso_145 CA_Lyso_147 1 1.108440e-02 1.203437e-04 ; 0.470564 2.552356e-01 4.980034e-01 3.481462e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1137 1154 - N_Lyso_145 CB_Lyso_147 1 4.403299e-03 3.512492e-05 ; 0.446999 1.380006e-01 1.996983e-02 1.364445e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1155 - N_Lyso_145 CG_Lyso_147 1 0.000000e+00 4.926087e-06 ; 0.361167 -4.926087e-06 1.640975e-04 1.554010e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1156 - N_Lyso_145 N_Lyso_148 1 1.438638e-03 5.778249e-06 ; 0.398695 8.954613e-02 7.672052e-03 1.032500e-06 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1137 1162 - N_Lyso_145 CA_Lyso_148 1 1.013823e-02 1.176361e-04 ; 0.475806 2.184356e-01 9.405589e-02 1.032000e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1137 1163 - N_Lyso_145 CB_Lyso_148 1 7.917506e-03 5.296503e-05 ; 0.434077 2.958881e-01 4.241057e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1164 - N_Lyso_145 CG_Lyso_148 1 5.643698e-03 2.618603e-05 ; 0.408399 3.040870e-01 4.974098e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1165 - N_Lyso_145 CD_Lyso_148 1 5.902866e-03 3.519849e-05 ; 0.425837 2.474810e-01 1.654532e-01 1.822550e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1137 1166 - N_Lyso_145 NE_Lyso_148 1 3.262304e-03 9.473654e-06 ; 0.377716 2.808480e-01 3.165632e-01 2.816250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1137 1167 - N_Lyso_145 CZ_Lyso_148 1 2.439161e-03 4.449714e-06 ; 0.349555 3.342634e-01 8.944466e-01 2.083650e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1137 1168 - N_Lyso_145 NH1_Lyso_148 1 1.497182e-03 1.740184e-06 ; 0.324255 3.220283e-01 7.050640e-01 6.471250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1137 1169 - N_Lyso_145 NH2_Lyso_148 1 1.497182e-03 1.740184e-06 ; 0.324255 3.220283e-01 7.050640e-01 6.471250e-05 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1137 1170 - CA_Lyso_145 NE_Lyso_145 1 0.000000e+00 8.376305e-05 ; 0.457356 -8.376305e-05 9.999426e-01 9.995548e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1142 - CA_Lyso_145 CZ_Lyso_145 1 0.000000e+00 1.344923e-04 ; 0.475764 -1.344923e-04 4.354891e-02 5.237689e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1143 - CA_Lyso_145 NH1_Lyso_145 1 0.000000e+00 6.208698e-06 ; 0.368200 -6.208698e-06 2.198522e-03 8.149519e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1144 - CA_Lyso_145 NH2_Lyso_145 1 0.000000e+00 6.208698e-06 ; 0.368200 -6.208698e-06 2.198522e-03 8.149519e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1145 - CA_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.035298e-05 ; 0.430351 -4.035298e-05 9.999966e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1138 1150 - CA_Lyso_145 C_Lyso_146 1 0.000000e+00 8.773820e-06 ; 0.378965 -8.773820e-06 1.000000e+00 9.999841e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1151 - CA_Lyso_145 O_Lyso_146 1 0.000000e+00 3.621555e-05 ; 0.426489 -3.621555e-05 2.544958e-01 7.242614e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1138 1152 - CA_Lyso_145 N_Lyso_147 1 0.000000e+00 5.412783e-06 ; 0.364014 -5.412783e-06 1.000000e+00 3.823906e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1153 - CA_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.800579e-05 ; 0.417450 -2.800579e-05 1.000000e+00 3.666434e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1138 1154 - CA_Lyso_145 CB_Lyso_147 1 8.433471e-03 1.765676e-04 ; 0.524990 1.007028e-01 7.392143e-01 1.043116e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1138 1155 - CA_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.433132e-05 ; 0.412585 -2.433132e-05 1.587540e-03 1.085335e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1138 1156 - CA_Lyso_145 C_Lyso_147 1 9.611061e-03 1.290140e-04 ; 0.487503 1.789970e-01 7.807795e-01 2.403780e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1160 - CA_Lyso_145 N_Lyso_148 1 5.800257e-03 2.770035e-05 ; 0.410368 3.036332e-01 9.999799e-01 2.727737e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1162 - CA_Lyso_145 CA_Lyso_148 1 9.443555e-03 8.992370e-05 ; 0.460387 2.479345e-01 9.999935e-01 8.057220e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1138 1163 - CA_Lyso_145 CB_Lyso_148 1 4.704561e-03 2.083565e-05 ; 0.405242 2.655651e-01 9.999973e-01 5.718675e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1138 1164 - CA_Lyso_145 CG_Lyso_148 1 2.522147e-03 6.517276e-06 ; 0.370438 2.440140e-01 9.962630e-01 8.663047e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1138 1165 - CA_Lyso_145 CD_Lyso_148 1 6.793079e-03 4.402970e-05 ; 0.431797 2.620159e-01 9.708700e-01 5.948827e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1138 1166 - CA_Lyso_145 NE_Lyso_148 1 2.963116e-03 6.977113e-06 ; 0.364744 3.146021e-01 9.611980e-01 2.118317e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1167 - CA_Lyso_145 CZ_Lyso_148 1 2.077866e-03 3.543371e-06 ; 0.345647 3.046200e-01 9.568354e-01 2.560442e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1168 - CA_Lyso_145 NH1_Lyso_148 1 1.559176e-03 2.135154e-06 ; 0.333239 2.846434e-01 8.754737e-01 3.454805e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1169 - CA_Lyso_145 NH2_Lyso_148 1 1.559176e-03 2.135154e-06 ; 0.333239 2.846434e-01 8.754737e-01 3.454805e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1170 - CA_Lyso_145 C_Lyso_148 1 1.686052e-02 2.475452e-04 ; 0.494839 2.870962e-01 3.574590e-01 5.000750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1171 - CA_Lyso_145 N_Lyso_149 1 1.204900e-02 1.078908e-04 ; 0.455693 3.364010e-01 9.324082e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1138 1173 - CA_Lyso_145 CA_Lyso_149 1 3.520052e-02 9.151434e-04 ; 0.544281 3.384925e-01 9.711119e-01 1.157677e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1138 1174 - CA_Lyso_145 CB_Lyso_149 1 2.279103e-02 3.915957e-04 ; 0.507979 3.316120e-01 9.989163e-01 1.581462e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1138 1175 - CA_Lyso_145 CG2_Lyso_149 1 1.199165e-02 1.153763e-04 ; 0.461183 3.115885e-01 9.848483e-01 2.301427e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1138 1177 - CA_Lyso_145 CE1_Lyso_161 1 0.000000e+00 1.953227e-05 ; 0.405100 -1.953227e-05 5.047250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1269 - CA_Lyso_145 CE2_Lyso_161 1 0.000000e+00 1.953227e-05 ; 0.405100 -1.953227e-05 5.047250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1270 - CA_Lyso_145 CZ_Lyso_161 1 7.349550e-03 1.058336e-04 ; 0.493243 1.275962e-01 1.607849e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1138 1271 - CA_Lyso_145 OH_Lyso_161 1 8.467062e-03 6.335908e-05 ; 0.442262 2.828763e-01 3.292982e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1138 1272 - CB_Lyso_145 CZ_Lyso_145 1 0.000000e+00 8.853605e-05 ; 0.459473 -8.853605e-05 9.999290e-01 9.995717e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1139 1143 - CB_Lyso_145 NH1_Lyso_145 1 0.000000e+00 2.403827e-05 ; 0.412169 -2.403827e-05 6.011461e-02 5.082429e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1139 1144 - CB_Lyso_145 NH2_Lyso_145 1 0.000000e+00 2.403827e-05 ; 0.412169 -2.403827e-05 6.011461e-02 5.082429e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1139 1145 - CB_Lyso_145 CA_Lyso_146 1 0.000000e+00 2.405102e-05 ; 0.412187 -2.405102e-05 1.000000e+00 9.999864e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1139 1149 - CB_Lyso_145 CB_Lyso_146 1 0.000000e+00 1.693027e-05 ; 0.400303 -1.693027e-05 9.250815e-01 3.500192e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1139 1150 - CB_Lyso_145 C_Lyso_146 1 0.000000e+00 6.579544e-05 ; 0.448246 -6.579544e-05 7.387894e-02 5.343075e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1139 1151 - CB_Lyso_145 CA_Lyso_148 1 0.000000e+00 9.550749e-05 ; 0.462384 -9.550749e-05 1.319357e-02 8.651805e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1139 1163 - CB_Lyso_145 CB_Lyso_148 1 1.047940e-02 1.521853e-04 ; 0.493938 1.804016e-01 2.437379e-01 7.301760e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1139 1164 - CB_Lyso_145 CG_Lyso_148 1 4.993121e-03 3.855365e-05 ; 0.444579 1.616660e-01 2.183846e-01 9.417787e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1139 1165 - CB_Lyso_145 CD_Lyso_148 1 7.676482e-03 8.919708e-05 ; 0.475917 1.651634e-01 1.841196e-01 7.418080e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1139 1166 - CB_Lyso_145 NE_Lyso_148 1 4.825128e-03 2.093559e-05 ; 0.403859 2.780178e-01 4.052366e-01 1.819040e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1139 1167 - CB_Lyso_145 CZ_Lyso_148 1 3.389818e-03 1.072700e-05 ; 0.383163 2.678024e-01 7.602928e-01 4.162780e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1139 1168 - CB_Lyso_145 NH1_Lyso_148 1 1.632573e-03 2.611561e-06 ; 0.341983 2.551439e-01 5.784346e-01 4.050965e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1139 1169 - CB_Lyso_145 NH2_Lyso_148 1 1.632573e-03 2.611561e-06 ; 0.341983 2.551439e-01 5.784346e-01 4.050965e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1139 1170 - CB_Lyso_145 CA_Lyso_149 1 0.000000e+00 5.280223e-05 ; 0.440103 -5.280223e-05 1.715500e-05 6.538700e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1139 1174 - CB_Lyso_145 CB_Lyso_149 1 2.509382e-02 5.712668e-04 ; 0.532368 2.755717e-01 2.856943e-01 1.297377e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1139 1175 - CB_Lyso_145 CG1_Lyso_149 1 0.000000e+00 1.320581e-05 ; 0.392100 -1.320581e-05 6.797450e-04 1.788875e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1139 1176 - CB_Lyso_145 CG2_Lyso_149 1 1.325976e-02 1.484875e-04 ; 0.472998 2.960201e-01 6.070151e-01 1.920007e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1139 1177 - CB_Lyso_145 CZ_Lyso_161 1 0.000000e+00 8.944691e-06 ; 0.379575 -8.944691e-06 8.814500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1139 1271 - CB_Lyso_145 OH_Lyso_161 1 3.190686e-03 1.875289e-05 ; 0.424813 1.357187e-01 1.882956e-02 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1139 1272 - CG_Lyso_145 NH1_Lyso_145 1 0.000000e+00 7.270568e-06 ; 0.373076 -7.270568e-06 9.999206e-01 9.987132e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1144 - CG_Lyso_145 NH2_Lyso_145 1 0.000000e+00 7.270568e-06 ; 0.373076 -7.270568e-06 9.999206e-01 9.987132e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1145 - CG_Lyso_145 O_Lyso_145 1 0.000000e+00 3.096765e-06 ; 0.347463 -3.096765e-06 9.999907e-01 9.722449e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1140 1147 - CG_Lyso_145 N_Lyso_146 1 0.000000e+00 6.614650e-06 ; 0.370148 -6.614650e-06 1.000000e+00 9.891375e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1148 - CG_Lyso_145 CA_Lyso_146 1 0.000000e+00 2.860921e-05 ; 0.418192 -2.860921e-05 1.000000e+00 7.896008e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1140 1149 - CG_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.929573e-05 ; 0.437590 -4.929573e-05 1.160318e-01 1.072949e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1140 1150 - CG_Lyso_145 C_Lyso_146 1 0.000000e+00 8.498422e-06 ; 0.377959 -8.498422e-06 1.160650e-04 2.262307e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1140 1151 - CG_Lyso_145 CA_Lyso_148 1 0.000000e+00 8.068621e-06 ; 0.376328 -8.068621e-06 4.299262e-03 7.215680e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1140 1163 - CG_Lyso_145 CB_Lyso_148 1 9.723839e-03 1.431292e-04 ; 0.495049 1.651533e-01 1.379947e-01 5.560822e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1140 1164 - CG_Lyso_145 CG_Lyso_148 1 5.628181e-03 4.711000e-05 ; 0.450600 1.680982e-01 2.043420e-01 7.776155e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1140 1165 - CG_Lyso_145 CD_Lyso_148 1 7.526827e-03 9.296051e-05 ; 0.480782 1.523581e-01 1.461467e-01 7.553042e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1140 1166 - CG_Lyso_145 NE_Lyso_148 1 4.003293e-03 1.702503e-05 ; 0.402512 2.353352e-01 2.548368e-01 2.623317e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1167 - CG_Lyso_145 CZ_Lyso_148 1 4.389651e-03 1.998129e-05 ; 0.407098 2.410885e-01 4.293278e-01 3.951765e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1140 1168 - CG_Lyso_145 NH1_Lyso_148 1 1.846531e-03 3.814372e-06 ; 0.356871 2.234755e-01 3.490221e-01 4.524777e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1169 - CG_Lyso_145 NH2_Lyso_148 1 1.846531e-03 3.814372e-06 ; 0.356871 2.234755e-01 3.490221e-01 4.524777e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1170 - CG_Lyso_145 N_Lyso_149 1 0.000000e+00 5.828472e-06 ; 0.366266 -5.828472e-06 2.802250e-05 4.415600e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1140 1173 - CG_Lyso_145 CA_Lyso_149 1 2.236822e-02 5.253642e-04 ; 0.535145 2.380907e-01 1.378395e-01 9.331775e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1140 1174 - CG_Lyso_145 CB_Lyso_149 1 1.565129e-02 1.940707e-04 ; 0.481100 3.155588e-01 9.767659e-01 2.112950e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1140 1175 - CG_Lyso_145 CG2_Lyso_149 1 4.351933e-03 1.453304e-05 ; 0.386615 3.257977e-01 9.932258e-01 1.760675e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1140 1177 - CG_Lyso_145 CE1_Lyso_161 1 0.000000e+00 1.052294e-05 ; 0.384750 -1.052294e-05 1.697250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1140 1269 - CG_Lyso_145 CE2_Lyso_161 1 0.000000e+00 1.052294e-05 ; 0.384750 -1.052294e-05 1.697250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1140 1270 - CG_Lyso_145 CZ_Lyso_161 1 5.227354e-03 5.069562e-05 ; 0.461794 1.347514e-01 1.847870e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1140 1271 - CG_Lyso_145 OH_Lyso_161 1 4.254463e-03 1.542008e-05 ; 0.391929 2.934559e-01 4.045148e-01 1.614325e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1140 1272 - CD_Lyso_145 C_Lyso_145 1 0.000000e+00 3.752352e-06 ; 0.353068 -3.752352e-06 9.999974e-01 9.942976e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1141 1146 - CD_Lyso_145 O_Lyso_145 1 0.000000e+00 2.031196e-06 ; 0.335464 -2.031196e-06 3.782889e-01 2.796674e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1141 1147 - CD_Lyso_145 N_Lyso_146 1 0.000000e+00 1.181385e-05 ; 0.388478 -1.181385e-05 5.690365e-01 3.082664e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1141 1148 - CD_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.804352e-05 ; 0.436653 -4.804352e-05 4.602000e-01 2.562667e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1141 1149 - CD_Lyso_145 CB_Lyso_146 1 0.000000e+00 7.899098e-05 ; 0.455126 -7.899098e-05 5.583258e-03 1.838572e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1141 1150 - CD_Lyso_145 C_Lyso_146 1 0.000000e+00 7.675513e-06 ; 0.374765 -7.675513e-06 1.897250e-05 3.391175e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1141 1151 - CD_Lyso_145 CA_Lyso_148 1 0.000000e+00 2.648562e-05 ; 0.415513 -2.648562e-05 9.103750e-05 7.663922e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1141 1163 - CD_Lyso_145 CB_Lyso_148 1 0.000000e+00 1.809587e-04 ; 0.487676 -1.809587e-04 1.303077e-02 5.271207e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1141 1164 - CD_Lyso_145 CG_Lyso_148 1 0.000000e+00 8.356799e-06 ; 0.377430 -8.356799e-06 1.532275e-03 8.599490e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1141 1165 - CD_Lyso_145 CD_Lyso_148 1 0.000000e+00 9.706630e-05 ; 0.463009 -9.706630e-05 6.074780e-03 6.823565e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1141 1166 - CD_Lyso_145 NE_Lyso_148 1 2.342454e-03 1.471100e-05 ; 0.429532 9.324807e-02 1.362733e-02 2.222945e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1141 1167 - CD_Lyso_145 CZ_Lyso_148 1 3.994923e-03 2.957534e-05 ; 0.441472 1.349047e-01 7.762244e-02 5.632665e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1141 1168 - CD_Lyso_145 NH1_Lyso_148 1 2.153197e-03 6.772779e-06 ; 0.382778 1.711357e-01 1.579459e-01 5.665832e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1141 1169 - CD_Lyso_145 NH2_Lyso_148 1 2.153197e-03 6.772779e-06 ; 0.382778 1.711357e-01 1.579459e-01 5.665832e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1141 1170 - CD_Lyso_145 CA_Lyso_149 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 5.248517e-03 1.451485e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1141 1174 - CD_Lyso_145 CB_Lyso_149 1 1.026522e-02 1.509774e-04 ; 0.494983 1.744878e-01 9.344944e-02 3.140680e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1141 1175 - CD_Lyso_145 CG1_Lyso_149 1 0.000000e+00 1.362914e-05 ; 0.393133 -1.362914e-05 1.339587e-03 4.494910e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1141 1176 - CD_Lyso_145 CG2_Lyso_149 1 6.064430e-03 3.557891e-05 ; 0.424685 2.584207e-01 6.486396e-01 4.262210e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1141 1177 - CD_Lyso_145 CZ_Lyso_161 1 0.000000e+00 8.512271e-06 ; 0.378010 -8.512271e-06 1.384275e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1141 1271 - CD_Lyso_145 OH_Lyso_161 1 3.879902e-03 2.078971e-05 ; 0.418316 1.810227e-01 4.543944e-02 2.499450e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1141 1272 - NE_Lyso_145 C_Lyso_145 1 0.000000e+00 1.380702e-05 ; 0.393558 -1.380702e-05 1.565866e-02 8.920806e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1142 1146 - NE_Lyso_145 O_Lyso_145 1 0.000000e+00 3.138457e-07 ; 0.287118 -3.138457e-07 1.188507e-03 2.388611e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1142 1147 - NE_Lyso_145 CA_Lyso_146 1 0.000000e+00 7.255625e-06 ; 0.373012 -7.255625e-06 7.049500e-05 1.317103e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1142 1149 - NE_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.156577e-06 ; 0.320084 -1.156577e-06 2.143650e-04 1.794210e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1142 1169 - NE_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.156577e-06 ; 0.320084 -1.156577e-06 2.143650e-04 1.794210e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1142 1170 - NE_Lyso_145 CB_Lyso_149 1 3.721143e-03 3.857362e-05 ; 0.466949 8.974335e-02 9.915367e-03 1.731507e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1142 1175 - NE_Lyso_145 CG1_Lyso_149 1 0.000000e+00 3.251228e-06 ; 0.348876 -3.251228e-06 3.950025e-04 1.051390e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1142 1176 - NE_Lyso_145 CG2_Lyso_149 1 3.950793e-03 1.518022e-05 ; 0.395760 2.570576e-01 2.615754e-01 1.764980e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1142 1177 - CZ_Lyso_145 NH1_Lyso_148 1 0.000000e+00 3.584596e-06 ; 0.351725 -3.584596e-06 4.950000e-07 4.445022e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1143 1169 - CZ_Lyso_145 NH2_Lyso_148 1 0.000000e+00 3.584596e-06 ; 0.351725 -3.584596e-06 4.950000e-07 4.445022e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1143 1170 - CZ_Lyso_145 CG1_Lyso_149 1 0.000000e+00 9.172739e-06 ; 0.380372 -9.172739e-06 7.465000e-06 3.754345e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1143 1176 - CZ_Lyso_145 CG2_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 6.556350e-03 4.032190e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1143 1177 -NH1_Lyso_145 CG2_Lyso_149 1 0.000000e+00 4.653002e-06 ; 0.359455 -4.653002e-06 4.224250e-05 4.219162e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1144 1177 -NH2_Lyso_145 CG2_Lyso_149 1 0.000000e+00 4.653002e-06 ; 0.359455 -4.653002e-06 4.224250e-05 4.219162e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1145 1177 - C_Lyso_145 O_Lyso_146 1 0.000000e+00 4.626477e-06 ; 0.359284 -4.626477e-06 1.000000e+00 8.874300e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1146 1152 - C_Lyso_145 N_Lyso_147 1 0.000000e+00 1.170173e-06 ; 0.320396 -1.170173e-06 9.999950e-01 9.085023e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1153 - C_Lyso_145 CA_Lyso_147 1 0.000000e+00 4.158545e-06 ; 0.356105 -4.158545e-06 9.999986e-01 7.095863e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1146 1154 - C_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.282264e-05 ; 0.391139 -1.282264e-05 5.713911e-01 1.600180e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1146 1155 - C_Lyso_145 CG_Lyso_147 1 0.000000e+00 7.318812e-06 ; 0.373282 -7.318812e-06 1.844750e-04 1.318668e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1146 1156 - C_Lyso_145 C_Lyso_147 1 3.124737e-03 1.391281e-05 ; 0.405602 1.754495e-01 9.928614e-01 3.275018e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1146 1160 - C_Lyso_145 N_Lyso_148 1 1.872445e-03 3.121550e-06 ; 0.344345 2.807939e-01 9.999920e-01 4.252910e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1162 - C_Lyso_145 CA_Lyso_148 1 5.033157e-03 2.363551e-05 ; 0.409217 2.679514e-01 9.999939e-01 5.459365e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1146 1163 - C_Lyso_145 CB_Lyso_148 1 4.402061e-03 1.658512e-05 ; 0.394467 2.921012e-01 9.972934e-01 3.404252e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1146 1164 - C_Lyso_145 CG_Lyso_148 1 2.837527e-03 8.137446e-06 ; 0.376928 2.473614e-01 6.930356e-01 5.646547e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1146 1165 - C_Lyso_145 CD_Lyso_148 1 7.208373e-03 5.907109e-05 ; 0.449010 2.199073e-01 1.843732e-01 2.561982e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1146 1166 - C_Lyso_145 NE_Lyso_148 1 3.653180e-03 1.789974e-05 ; 0.412125 1.863955e-01 5.044367e-02 5.389325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1167 - C_Lyso_145 CZ_Lyso_148 1 5.931460e-03 3.625404e-05 ; 0.427595 2.426089e-01 1.504978e-01 7.363975e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1146 1168 - C_Lyso_145 NH1_Lyso_148 1 2.895995e-03 1.380847e-05 ; 0.410259 1.518413e-01 2.576296e-02 1.151217e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1169 - C_Lyso_145 NH2_Lyso_148 1 2.895995e-03 1.380847e-05 ; 0.410259 1.518413e-01 2.576296e-02 1.151217e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1170 - C_Lyso_145 C_Lyso_148 1 7.976122e-03 5.004588e-05 ; 0.429467 3.178010e-01 6.494244e-01 2.497350e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1146 1171 - C_Lyso_145 N_Lyso_149 1 3.287198e-03 7.945724e-06 ; 0.366340 3.399838e-01 9.996842e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1146 1173 - C_Lyso_145 CA_Lyso_149 1 1.054737e-02 8.180297e-05 ; 0.444909 3.399849e-01 9.997073e-01 2.616875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1146 1174 - C_Lyso_145 CB_Lyso_149 1 5.824487e-03 2.494465e-05 ; 0.402983 3.399993e-01 9.999871e-01 1.040572e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1146 1175 - C_Lyso_145 CG2_Lyso_149 1 4.504262e-03 1.493102e-05 ; 0.386140 3.397018e-01 9.942183e-01 8.401350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1146 1177 - O_Lyso_145 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1147 - O_Lyso_145 CB_Lyso_146 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.992099e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1147 1150 - O_Lyso_145 C_Lyso_146 1 0.000000e+00 3.270621e-07 ; 0.288106 -3.270621e-07 9.999962e-01 9.854269e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1147 1151 - O_Lyso_145 O_Lyso_146 1 0.000000e+00 1.749917e-06 ; 0.331323 -1.749917e-06 9.999965e-01 8.852597e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1147 1152 - O_Lyso_145 N_Lyso_147 1 0.000000e+00 1.559006e-06 ; 0.328149 -1.559006e-06 9.999674e-01 5.700899e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1153 - O_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.448616e-06 ; 0.350593 -3.448616e-06 9.999143e-01 4.329621e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1147 1154 - O_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.971168e-05 ; 0.429777 -3.971168e-05 6.483368e-03 1.579850e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1147 1155 - O_Lyso_145 C_Lyso_147 1 1.473916e-03 2.799994e-06 ; 0.351923 1.939671e-01 9.826663e-01 2.261255e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1147 1160 - O_Lyso_145 O_Lyso_147 1 2.695504e-03 1.611233e-05 ; 0.426010 1.127357e-01 6.363908e-01 7.106706e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1147 1161 - O_Lyso_145 N_Lyso_148 1 5.020101e-04 2.453825e-07 ; 0.280665 2.567565e-01 1.000000e+00 6.787127e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1162 - O_Lyso_145 CA_Lyso_148 1 1.207941e-03 1.487318e-06 ; 0.327386 2.452606e-01 1.000000e+00 8.487282e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1147 1163 - O_Lyso_145 CB_Lyso_148 1 1.149579e-03 1.262810e-06 ; 0.321218 2.616253e-01 9.997916e-01 6.172740e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1147 1164 - O_Lyso_145 CG_Lyso_148 1 7.236748e-04 5.809417e-07 ; 0.304858 2.253691e-01 6.661065e-01 8.323322e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1147 1165 - O_Lyso_145 CD_Lyso_148 1 3.270775e-03 1.466544e-05 ; 0.406076 1.823669e-01 1.707868e-01 4.924492e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1147 1166 - O_Lyso_145 NE_Lyso_148 1 8.438234e-04 2.431949e-06 ; 0.377239 7.319623e-02 7.558712e-03 1.820975e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1167 - O_Lyso_145 CZ_Lyso_148 1 0.000000e+00 8.537866e-07 ; 0.312089 -8.537866e-07 2.457750e-03 3.046102e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1147 1168 - O_Lyso_145 NH1_Lyso_148 1 0.000000e+00 7.111502e-07 ; 0.307371 -7.111502e-07 9.842750e-05 2.378920e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1169 - O_Lyso_145 NH2_Lyso_148 1 0.000000e+00 7.111502e-07 ; 0.307371 -7.111502e-07 9.842750e-05 2.378920e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1170 - O_Lyso_145 C_Lyso_148 1 1.805963e-03 2.449950e-06 ; 0.332717 3.328130e-01 9.998276e-01 1.546365e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1147 1171 - O_Lyso_145 O_Lyso_148 1 6.365670e-03 4.294539e-05 ; 0.434689 2.358912e-01 5.545043e-01 5.646752e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1147 1172 - O_Lyso_145 N_Lyso_149 1 3.760908e-04 1.040032e-07 ; 0.255246 3.399998e-01 9.999955e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1173 - O_Lyso_145 CA_Lyso_149 1 1.995082e-03 2.926731e-06 ; 0.337083 3.400000e-01 9.999992e-01 1.095062e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1147 1174 - O_Lyso_145 CB_Lyso_149 1 1.064929e-03 8.598929e-07 ; 0.305155 3.297138e-01 9.999928e-01 1.642695e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1147 1175 - O_Lyso_145 CG1_Lyso_149 1 2.130688e-03 4.663560e-06 ; 0.360329 2.433673e-01 1.527336e-01 5.901375e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1147 1176 - O_Lyso_145 CG2_Lyso_149 1 8.881445e-04 5.800952e-07 ; 0.294557 3.399445e-01 9.989205e-01 1.016132e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1147 1177 - O_Lyso_145 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1179 - O_Lyso_145 N_Lyso_150 1 0.000000e+00 7.661210e-07 ; 0.309284 -7.661210e-07 2.609500e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1147 1180 - O_Lyso_145 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1187 - O_Lyso_145 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1194 - O_Lyso_145 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1201 - O_Lyso_145 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1206 - O_Lyso_145 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1217 - O_Lyso_145 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1224 - O_Lyso_145 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1228 - O_Lyso_145 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1235 - O_Lyso_145 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1249 - O_Lyso_145 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1147 1254 - O_Lyso_145 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1147 1255 - O_Lyso_145 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1257 - O_Lyso_145 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1262 - O_Lyso_145 CZ_Lyso_161 1 0.000000e+00 1.251947e-06 ; 0.322205 -1.251947e-06 4.497750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1147 1271 - O_Lyso_145 OH_Lyso_161 1 1.702787e-03 3.556982e-06 ; 0.357536 2.037882e-01 7.074379e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1147 1272 - O_Lyso_145 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1147 1274 - O_Lyso_145 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1147 1283 - O_Lyso_145 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1147 1284 - N_Lyso_146 CA_Lyso_147 1 0.000000e+00 4.366174e-06 ; 0.357554 -4.366174e-06 1.000000e+00 9.998052e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1148 1154 - N_Lyso_146 CB_Lyso_147 1 0.000000e+00 6.084127e-06 ; 0.367578 -6.084127e-06 4.899686e-01 1.988578e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1148 1155 - N_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.249328e-06 ; 0.356747 -4.249328e-06 1.262725e-04 1.120952e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1148 1156 - N_Lyso_146 C_Lyso_147 1 2.324220e-03 1.178932e-05 ; 0.414510 1.145528e-01 3.328148e-01 3.587579e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1148 1160 - N_Lyso_146 N_Lyso_148 1 3.797808e-03 1.308010e-05 ; 0.388609 2.756735e-01 5.736022e-01 2.694897e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1148 1162 - N_Lyso_146 CA_Lyso_148 1 1.301352e-02 1.439750e-04 ; 0.472044 2.940641e-01 4.093273e-01 1.209420e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1148 1163 - N_Lyso_146 CB_Lyso_148 1 2.672660e-03 2.158518e-05 ; 0.447922 8.273163e-02 6.719902e-03 1.665800e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1148 1164 - N_Lyso_146 CG_Lyso_148 1 4.593763e-03 3.644662e-05 ; 0.446596 1.447505e-01 2.604162e-02 1.560440e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1148 1165 - N_Lyso_146 CA_Lyso_149 1 1.012109e-02 1.191309e-04 ; 0.476943 2.149664e-01 8.792014e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1148 1174 - N_Lyso_146 CB_Lyso_149 1 1.056258e-02 8.256079e-05 ; 0.445486 3.378364e-01 9.588010e-01 9.153600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1148 1175 - N_Lyso_146 CG1_Lyso_149 1 0.000000e+00 2.814008e-06 ; 0.344702 -2.814008e-06 1.133140e-03 8.828450e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1148 1176 - N_Lyso_146 CG2_Lyso_149 1 6.518466e-03 4.137148e-05 ; 0.430288 2.567614e-01 1.981747e-01 7.805900e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1148 1177 - CA_Lyso_146 CB_Lyso_147 1 0.000000e+00 5.335173e-05 ; 0.440483 -5.335173e-05 9.999991e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1155 - CA_Lyso_146 CG_Lyso_147 1 0.000000e+00 8.201547e-05 ; 0.456553 -8.201547e-05 7.242686e-01 8.674355e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1156 - CA_Lyso_146 CD_Lyso_147 1 0.000000e+00 4.109148e-04 ; 0.522171 -4.109148e-04 1.094824e-02 3.009418e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1157 - CA_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.070425e-05 ; 0.420662 -3.070425e-05 2.547200e-04 8.278774e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1158 - CA_Lyso_146 C_Lyso_147 1 0.000000e+00 9.206372e-06 ; 0.380488 -9.206372e-06 1.000000e+00 9.999938e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1149 1160 - CA_Lyso_146 O_Lyso_147 1 0.000000e+00 4.099279e-05 ; 0.430916 -4.099279e-05 1.530542e-01 6.584629e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1149 1161 - CA_Lyso_146 N_Lyso_148 1 0.000000e+00 5.641843e-06 ; 0.365274 -5.641843e-06 1.000000e+00 4.748316e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1149 1162 - CA_Lyso_146 CA_Lyso_148 1 0.000000e+00 3.258484e-05 ; 0.422751 -3.258484e-05 9.999920e-01 4.489631e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1149 1163 - CA_Lyso_146 CB_Lyso_148 1 6.341529e-03 1.386910e-04 ; 0.528821 7.249025e-02 5.124054e-01 1.251503e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1164 - CA_Lyso_146 CG_Lyso_148 1 0.000000e+00 1.003995e-04 ; 0.464313 -1.003995e-04 1.525536e-01 1.374510e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1165 - CA_Lyso_146 C_Lyso_148 1 8.108902e-03 1.139635e-04 ; 0.491248 1.442442e-01 6.565352e-01 3.972944e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1149 1171 - CA_Lyso_146 N_Lyso_149 1 5.569038e-03 2.903759e-05 ; 0.416419 2.670176e-01 9.999530e-01 5.559170e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1149 1173 - CA_Lyso_146 CA_Lyso_149 1 7.827237e-03 7.647817e-05 ; 0.462368 2.002717e-01 9.999961e-01 2.035633e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1149 1174 - CA_Lyso_146 CB_Lyso_149 1 3.763737e-03 1.810439e-05 ; 0.410860 1.956117e-01 9.999990e-01 2.228716e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1149 1175 - CA_Lyso_146 CG1_Lyso_149 1 1.092267e-02 1.412214e-04 ; 0.484464 2.112016e-01 8.862953e-01 1.458735e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1149 1176 - CA_Lyso_146 CG2_Lyso_149 1 7.014073e-03 5.865614e-05 ; 0.450530 2.096849e-01 9.944192e-01 1.685684e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1149 1177 - CA_Lyso_146 C_Lyso_149 1 1.561656e-02 2.285888e-04 ; 0.494590 2.667201e-01 4.375238e-01 2.446495e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1149 1178 - CA_Lyso_146 N_Lyso_150 1 1.133579e-02 9.474987e-05 ; 0.450493 3.390510e-01 9.817165e-01 2.498075e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1149 1180 - CA_Lyso_146 CA_Lyso_150 1 3.195767e-02 7.604374e-04 ; 0.536309 3.357583e-01 9.963335e-01 1.455185e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1149 1181 - CA_Lyso_146 CB_Lyso_150 1 1.923154e-02 2.954209e-04 ; 0.498583 3.129874e-01 9.999493e-01 2.274010e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1149 1182 - CA_Lyso_146 CG1_Lyso_150 1 9.367094e-03 8.110415e-05 ; 0.453148 2.704623e-01 9.440760e-01 4.908480e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1149 1183 - CA_Lyso_146 CG2_Lyso_150 1 1.072570e-02 1.675370e-04 ; 0.499974 1.716644e-01 3.787934e-02 1.000817e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1149 1184 - CA_Lyso_146 CD_Lyso_150 1 6.557447e-03 4.191394e-05 ; 0.430795 2.564786e-01 7.388553e-01 5.041875e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1149 1185 - CB_Lyso_146 CA_Lyso_147 1 0.000000e+00 2.350278e-05 ; 0.411396 -2.350278e-05 1.000000e+00 9.999891e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1150 1154 - CB_Lyso_146 CB_Lyso_147 1 0.000000e+00 1.508664e-05 ; 0.396475 -1.508664e-05 9.069241e-01 4.591599e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1150 1155 - CB_Lyso_146 CG_Lyso_147 1 0.000000e+00 2.801743e-05 ; 0.417464 -2.801743e-05 5.575963e-01 1.488008e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1150 1156 - CB_Lyso_146 CD_Lyso_147 1 0.000000e+00 8.111395e-06 ; 0.376494 -8.111395e-06 9.139350e-04 2.368012e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1150 1157 - CB_Lyso_146 CE_Lyso_147 1 0.000000e+00 9.506125e-06 ; 0.381505 -9.506125e-06 1.893100e-04 1.224839e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1150 1158 - CB_Lyso_146 C_Lyso_147 1 0.000000e+00 4.241119e-06 ; 0.356689 -4.241119e-06 2.678762e-03 5.433361e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1150 1160 - CB_Lyso_146 CA_Lyso_149 1 0.000000e+00 1.997748e-05 ; 0.405862 -1.997748e-05 3.082250e-04 2.762465e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1150 1174 - CB_Lyso_146 CB_Lyso_149 1 1.097840e-02 2.007956e-04 ; 0.513298 1.500597e-01 4.709739e-01 2.545301e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1150 1175 - CB_Lyso_146 CG1_Lyso_149 1 0.000000e+00 1.116620e-05 ; 0.386657 -1.116620e-05 1.049517e-03 1.515641e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1150 1176 - CB_Lyso_146 CG2_Lyso_149 1 0.000000e+00 1.804261e-05 ; 0.402431 -1.804261e-05 2.660742e-03 1.893698e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1150 1177 - CB_Lyso_146 CA_Lyso_150 1 0.000000e+00 5.041888e-05 ; 0.438412 -5.041888e-05 1.985000e-06 3.350087e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1150 1181 - CB_Lyso_146 CB_Lyso_150 1 1.476816e-02 2.924733e-04 ; 0.520148 1.864260e-01 1.809949e-01 4.822745e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1150 1182 - CB_Lyso_146 CG1_Lyso_150 1 9.701630e-03 1.025935e-04 ; 0.468503 2.293558e-01 6.839507e-01 7.908795e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1150 1183 - CB_Lyso_146 CG2_Lyso_150 1 0.000000e+00 1.199307e-05 ; 0.388965 -1.199307e-05 1.492800e-04 2.036690e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1150 1184 - CB_Lyso_146 CD_Lyso_150 1 4.220373e-03 2.015765e-05 ; 0.410376 2.209032e-01 6.721763e-01 9.161175e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1150 1185 - C_Lyso_146 CG_Lyso_147 1 0.000000e+00 3.418060e-05 ; 0.424439 -3.418060e-05 9.999564e-01 9.998150e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1156 - C_Lyso_146 CD_Lyso_147 1 0.000000e+00 8.126110e-05 ; 0.456202 -8.126110e-05 3.338851e-02 4.198845e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1157 - C_Lyso_146 CE_Lyso_147 1 0.000000e+00 6.603038e-06 ; 0.370094 -6.603038e-06 2.023425e-04 8.339500e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1158 - C_Lyso_146 O_Lyso_147 1 0.000000e+00 4.221003e-06 ; 0.356548 -4.221003e-06 9.999864e-01 8.974735e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1151 1161 - C_Lyso_146 N_Lyso_148 1 0.000000e+00 1.289539e-06 ; 0.323000 -1.289539e-06 9.999988e-01 9.451970e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1151 1162 - C_Lyso_146 CA_Lyso_148 1 0.000000e+00 5.007922e-06 ; 0.361664 -5.007922e-06 9.999969e-01 7.575771e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1151 1163 - C_Lyso_146 CB_Lyso_148 1 0.000000e+00 1.458856e-05 ; 0.395368 -1.458856e-05 3.292874e-01 1.789608e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1164 - C_Lyso_146 CG_Lyso_148 1 0.000000e+00 9.638528e-05 ; 0.462737 -9.638528e-05 1.149310e-02 1.613949e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1165 - C_Lyso_146 C_Lyso_148 1 3.118107e-03 1.520088e-05 ; 0.411778 1.599017e-01 9.784921e-01 4.367005e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1151 1171 - C_Lyso_146 N_Lyso_149 1 2.166819e-03 4.065483e-06 ; 0.351195 2.887175e-01 9.999822e-01 3.645580e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1151 1173 - C_Lyso_146 CA_Lyso_149 1 5.218013e-03 2.571798e-05 ; 0.412530 2.646753e-01 1.000000e+00 5.818500e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1151 1174 - C_Lyso_146 CB_Lyso_149 1 4.232945e-03 1.782692e-05 ; 0.401858 2.512748e-01 9.999925e-01 7.550492e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1151 1175 - C_Lyso_146 CG1_Lyso_149 1 2.881664e-03 2.092874e-05 ; 0.440065 9.919363e-02 4.901051e-02 7.121915e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1151 1176 - C_Lyso_146 CG2_Lyso_149 1 4.754702e-03 3.440896e-05 ; 0.439803 1.642537e-01 2.226874e-01 9.132077e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1151 1177 - C_Lyso_146 C_Lyso_149 1 8.010452e-03 4.973933e-05 ; 0.428720 3.225182e-01 7.118126e-01 4.008325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1151 1178 - C_Lyso_146 N_Lyso_150 1 3.034339e-03 6.770048e-06 ; 0.361483 3.399981e-01 9.999640e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1151 1180 - C_Lyso_146 CA_Lyso_150 1 9.440319e-03 6.552932e-05 ; 0.436759 3.399990e-01 9.999802e-01 2.900125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1151 1181 - C_Lyso_146 CB_Lyso_150 1 4.970401e-03 1.816536e-05 ; 0.392472 3.400000e-01 1.000000e+00 1.272175e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1151 1182 - C_Lyso_146 CG1_Lyso_150 1 3.879818e-03 1.116318e-05 ; 0.377134 3.371124e-01 9.453973e-01 1.270872e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1151 1183 - C_Lyso_146 CG2_Lyso_150 1 2.675201e-03 9.355539e-06 ; 0.389600 1.912423e-01 5.542914e-02 2.497650e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1151 1184 - C_Lyso_146 CD_Lyso_150 1 2.761896e-03 5.909206e-06 ; 0.358966 3.227198e-01 7.146087e-01 9.998350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1151 1185 - O_Lyso_146 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1152 - O_Lyso_146 CB_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999921e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1155 - O_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.540237e-01 6.434418e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1156 - O_Lyso_146 CD_Lyso_147 1 0.000000e+00 3.907397e-06 ; 0.354262 -3.907397e-06 2.614325e-04 1.499075e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1157 - O_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.175665e-06 ; 0.348193 -3.175665e-06 1.738250e-05 3.792968e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1158 - O_Lyso_146 C_Lyso_147 1 0.000000e+00 3.327924e-07 ; 0.288523 -3.327924e-07 9.999969e-01 9.802587e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1152 1160 - O_Lyso_146 O_Lyso_147 1 0.000000e+00 2.216033e-06 ; 0.337908 -2.216033e-06 1.000000e+00 8.675553e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1152 1161 - O_Lyso_146 N_Lyso_148 1 0.000000e+00 1.964757e-06 ; 0.334536 -1.964757e-06 9.999758e-01 6.060540e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1152 1162 - O_Lyso_146 CA_Lyso_148 1 0.000000e+00 4.013777e-06 ; 0.355055 -4.013777e-06 9.998265e-01 4.475703e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1152 1163 - O_Lyso_146 CB_Lyso_148 1 0.000000e+00 1.986207e-06 ; 0.334838 -1.986207e-06 1.581125e-03 1.685431e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1164 - O_Lyso_146 C_Lyso_148 1 1.583049e-03 3.337133e-06 ; 0.358080 1.877394e-01 9.577988e-01 2.487774e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1152 1171 - O_Lyso_146 O_Lyso_148 1 2.163473e-03 1.352436e-05 ; 0.429201 8.652195e-02 4.956659e-01 9.215295e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1152 1172 - O_Lyso_146 N_Lyso_149 1 6.359427e-04 3.666216e-07 ; 0.288492 2.757769e-01 9.997852e-01 4.687750e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1152 1173 - O_Lyso_146 CA_Lyso_149 1 1.366307e-03 1.827790e-06 ; 0.331943 2.553348e-01 1.000000e+00 6.977372e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1152 1174 - O_Lyso_146 CB_Lyso_149 1 1.291182e-03 1.748483e-06 ; 0.332618 2.383711e-01 9.999987e-01 9.703980e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1152 1175 - O_Lyso_146 CG1_Lyso_149 1 3.079816e-03 1.120228e-05 ; 0.392160 2.116817e-01 4.412703e-01 7.195282e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1152 1176 - O_Lyso_146 CG2_Lyso_149 1 1.026119e-03 1.892432e-06 ; 0.350190 1.390962e-01 1.876906e-01 1.255372e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1152 1177 - O_Lyso_146 C_Lyso_149 1 1.812878e-03 2.416694e-06 ; 0.331748 3.399817e-01 9.996436e-01 6.597850e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1152 1178 - O_Lyso_146 O_Lyso_149 1 6.822678e-03 4.556299e-05 ; 0.433953 2.554098e-01 5.966653e-01 4.157092e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1152 1179 - O_Lyso_146 N_Lyso_150 1 3.407762e-04 8.538853e-08 ; 0.251086 3.400000e-01 1.000000e+00 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1152 1180 - O_Lyso_146 CA_Lyso_150 1 1.729584e-03 2.199603e-06 ; 0.329155 3.399999e-01 9.999987e-01 2.550675e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1152 1181 - O_Lyso_146 CB_Lyso_150 1 9.197588e-04 6.220269e-07 ; 0.296271 3.399999e-01 9.999974e-01 5.049275e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1152 1182 - O_Lyso_146 CG1_Lyso_150 1 7.825661e-04 4.522798e-07 ; 0.288612 3.385126e-01 9.714914e-01 5.854150e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1152 1183 - O_Lyso_146 CG2_Lyso_150 1 1.333782e-03 1.550800e-06 ; 0.324274 2.867833e-01 3.552908e-01 4.010925e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1152 1184 - O_Lyso_146 CD_Lyso_150 1 1.143387e-03 9.806338e-07 ; 0.308238 3.332879e-01 8.776402e-01 5.223475e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1152 1185 - O_Lyso_146 C_Lyso_150 1 1.296414e-03 5.181304e-06 ; 0.398366 8.109398e-02 6.509280e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1152 1186 - O_Lyso_146 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1187 - O_Lyso_146 N_Lyso_151 1 0.000000e+00 5.969414e-07 ; 0.302920 -5.969414e-07 2.683500e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1152 1188 - O_Lyso_146 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1194 - O_Lyso_146 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1201 - O_Lyso_146 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1206 - O_Lyso_146 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1217 - O_Lyso_146 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1224 - O_Lyso_146 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1228 - O_Lyso_146 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1235 - O_Lyso_146 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1249 - O_Lyso_146 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1152 1254 - O_Lyso_146 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1152 1255 - O_Lyso_146 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1257 - O_Lyso_146 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1262 - O_Lyso_146 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1152 1274 - O_Lyso_146 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1152 1283 - O_Lyso_146 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1152 1284 - N_Lyso_147 CD_Lyso_147 1 0.000000e+00 2.441870e-05 ; 0.412709 -2.441870e-05 9.695543e-01 9.450067e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1153 1157 - N_Lyso_147 CE_Lyso_147 1 0.000000e+00 2.481877e-05 ; 0.413268 -2.481877e-05 1.312148e-01 2.840608e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1153 1158 - N_Lyso_147 NZ_Lyso_147 1 0.000000e+00 1.916714e-06 ; 0.333846 -1.916714e-06 2.033500e-05 3.622071e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1153 1159 - N_Lyso_147 CA_Lyso_148 1 0.000000e+00 5.402614e-06 ; 0.363957 -5.402614e-06 9.999997e-01 9.999000e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1153 1163 - N_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.099128e-06 ; 0.367654 -6.099128e-06 2.651348e-01 2.420561e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1153 1164 - N_Lyso_147 CG_Lyso_148 1 0.000000e+00 2.507417e-06 ; 0.341404 -2.507417e-06 2.991987e-03 1.358802e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1153 1165 - N_Lyso_147 C_Lyso_148 1 0.000000e+00 2.132235e-06 ; 0.336824 -2.132235e-06 2.138169e-01 6.214357e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1153 1171 - N_Lyso_147 N_Lyso_149 1 3.273180e-03 1.159946e-05 ; 0.390461 2.309095e-01 4.595486e-01 5.155792e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1153 1173 - N_Lyso_147 CA_Lyso_149 1 1.086474e-02 1.216315e-04 ; 0.472975 2.426234e-01 3.669839e-01 3.278592e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1153 1174 - N_Lyso_147 CB_Lyso_149 1 7.964693e-03 9.043746e-05 ; 0.474093 1.753597e-01 1.307198e-01 4.319415e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1153 1175 - N_Lyso_147 CG1_Lyso_149 1 0.000000e+00 5.245265e-06 ; 0.363062 -5.245265e-06 7.202500e-06 2.998768e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1153 1176 - N_Lyso_147 CG2_Lyso_149 1 0.000000e+00 3.025293e-06 ; 0.346788 -3.025293e-06 2.227500e-05 5.357660e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1153 1177 - N_Lyso_147 N_Lyso_150 1 1.643667e-03 6.584322e-06 ; 0.398519 1.025785e-01 9.884852e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1153 1180 - N_Lyso_147 CA_Lyso_150 1 1.213976e-02 1.385344e-04 ; 0.474487 2.659515e-01 2.369509e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1153 1181 - N_Lyso_147 CB_Lyso_150 1 8.929347e-03 5.888855e-05 ; 0.433047 3.384921e-01 9.711042e-01 6.926250e-05 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1153 1182 - N_Lyso_147 CG1_Lyso_150 1 7.922269e-03 5.162128e-05 ; 0.432179 3.039558e-01 4.961421e-01 4.620400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1153 1183 - N_Lyso_147 CG2_Lyso_150 1 3.103951e-03 1.397231e-05 ; 0.406342 1.723858e-01 3.841444e-02 1.361225e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1153 1184 - N_Lyso_147 CD_Lyso_150 1 4.994498e-03 2.030788e-05 ; 0.399511 3.070853e-01 5.272717e-01 6.572875e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1153 1185 - CA_Lyso_147 CE_Lyso_147 1 0.000000e+00 6.035622e-05 ; 0.445034 -6.035622e-05 9.999987e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1154 1158 - CA_Lyso_147 NZ_Lyso_147 1 0.000000e+00 7.290959e-05 ; 0.452097 -7.290959e-05 1.363190e-01 6.243777e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1154 1159 - CA_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.099774e-05 ; 0.445427 -6.099774e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1154 1164 - CA_Lyso_147 CG_Lyso_148 1 0.000000e+00 9.033149e-05 ; 0.460242 -9.033149e-05 9.564093e-01 8.648513e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1154 1165 - CA_Lyso_147 CD_Lyso_148 1 0.000000e+00 3.646040e-05 ; 0.426729 -3.646040e-05 2.960275e-04 2.951213e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1154 1166 - CA_Lyso_147 C_Lyso_148 1 0.000000e+00 9.730562e-06 ; 0.382248 -9.730562e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1154 1171 - CA_Lyso_147 O_Lyso_148 1 0.000000e+00 4.839359e-05 ; 0.436917 -4.839359e-05 1.079530e-01 7.069762e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1154 1172 - CA_Lyso_147 N_Lyso_149 1 0.000000e+00 4.169570e-06 ; 0.356184 -4.169570e-06 1.000000e+00 4.188704e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1154 1173 - CA_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.591590e-05 ; 0.414760 -2.591590e-05 1.000000e+00 3.919804e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1174 - CA_Lyso_147 CB_Lyso_149 1 9.391778e-03 2.412233e-04 ; 0.543182 9.141477e-02 9.738360e-01 1.646213e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1175 - CA_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.477088e-05 ; 0.413201 -2.477088e-05 1.944125e-04 7.816472e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1176 - CA_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.189917e-05 ; 0.408980 -2.189917e-05 8.436725e-04 1.308190e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1177 - CA_Lyso_147 C_Lyso_149 1 1.078690e-02 1.479167e-04 ; 0.489238 1.966600e-01 6.932726e-01 1.513932e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1154 1178 - CA_Lyso_147 N_Lyso_150 1 6.694240e-03 3.295069e-05 ; 0.412440 3.399993e-01 9.999864e-01 6.842600e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1154 1180 - CA_Lyso_147 CA_Lyso_150 1 9.874516e-03 8.773332e-05 ; 0.455101 2.778478e-01 9.999953e-01 4.503672e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1181 - CA_Lyso_147 CB_Lyso_150 1 4.200441e-03 1.629067e-05 ; 0.396376 2.707640e-01 9.999924e-01 5.168787e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1182 - CA_Lyso_147 CG1_Lyso_150 1 8.240084e-03 6.490275e-05 ; 0.446055 2.615412e-01 9.495852e-01 5.872357e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1154 1183 - CA_Lyso_147 CG2_Lyso_150 1 6.863664e-03 3.979579e-05 ; 0.423851 2.959476e-01 9.224900e-01 2.921980e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1184 - CA_Lyso_147 CD_Lyso_150 1 6.113865e-03 3.373081e-05 ; 0.420357 2.770415e-01 7.124394e-01 3.259312e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1185 - CA_Lyso_147 C_Lyso_150 1 1.739555e-02 2.477562e-04 ; 0.492339 3.053459e-01 5.097361e-01 2.500000e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1154 1186 - CA_Lyso_147 N_Lyso_151 1 1.141765e-02 9.645780e-05 ; 0.451295 3.378752e-01 9.595246e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1154 1188 - CA_Lyso_147 CA_Lyso_151 1 3.432037e-02 8.696586e-04 ; 0.541959 3.386064e-01 9.732645e-01 2.501875e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1189 - CA_Lyso_147 CB_Lyso_151 1 2.429520e-02 4.341542e-04 ; 0.511314 3.398888e-01 9.978398e-01 2.499300e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1154 1190 - CA_Lyso_147 OG1_Lyso_151 1 8.764082e-03 5.793432e-05 ; 0.433216 3.314492e-01 8.468138e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1154 1191 - CA_Lyso_147 CG2_Lyso_151 1 7.799107e-03 8.745767e-05 ; 0.473106 1.738729e-01 3.954146e-02 5.007750e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1192 - CA_Lyso_147 CB_Lyso_160 1 0.000000e+00 2.837750e-05 ; 0.417908 -2.837750e-05 3.693975e-04 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1154 1260 - CB_Lyso_147 NZ_Lyso_147 1 0.000000e+00 3.001821e-05 ; 0.419871 -3.001821e-05 9.996340e-01 9.986105e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1155 1159 - CB_Lyso_147 CA_Lyso_148 1 0.000000e+00 2.646594e-05 ; 0.415487 -2.646594e-05 9.999968e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1155 1163 - CB_Lyso_147 CB_Lyso_148 1 0.000000e+00 2.167691e-05 ; 0.408633 -2.167691e-05 9.506200e-01 5.357947e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1155 1164 - CB_Lyso_147 CG_Lyso_148 1 0.000000e+00 5.883357e-05 ; 0.444088 -5.883357e-05 6.499944e-01 1.666759e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1155 1165 - CB_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.612037e-05 ; 0.398671 -1.612037e-05 5.859500e-05 3.160204e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1155 1166 - CB_Lyso_147 C_Lyso_148 1 0.000000e+00 8.855719e-05 ; 0.459482 -8.855719e-05 3.036229e-02 5.281448e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1155 1171 - CB_Lyso_147 CA_Lyso_150 1 7.181051e-03 1.712628e-04 ; 0.536512 7.527537e-02 2.870792e-02 6.642010e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1155 1181 - CB_Lyso_147 CB_Lyso_150 1 1.711924e-02 2.879760e-04 ; 0.506188 2.544207e-01 7.653961e-01 5.436227e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1155 1182 - CB_Lyso_147 CG1_Lyso_150 1 0.000000e+00 5.613722e-05 ; 0.442355 -5.613722e-05 8.896330e-03 6.498022e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1155 1183 - CB_Lyso_147 CG2_Lyso_150 1 5.814786e-03 5.809047e-05 ; 0.464083 1.455132e-01 5.492808e-02 3.242887e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1155 1184 - CB_Lyso_147 CD_Lyso_150 1 7.024451e-03 8.581776e-05 ; 0.479911 1.437433e-01 8.588660e-02 5.248197e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1155 1185 - CB_Lyso_147 CA_Lyso_151 1 0.000000e+00 6.357775e-05 ; 0.446967 -6.357775e-05 1.827500e-06 6.929750e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1155 1189 - CB_Lyso_147 CB_Lyso_151 1 2.270039e-02 5.251167e-04 ; 0.533790 2.453301e-01 1.586757e-01 1.110592e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1155 1190 - CB_Lyso_147 OG1_Lyso_151 1 5.425930e-03 3.605088e-05 ; 0.433584 2.041609e-01 7.125831e-02 4.263150e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1155 1191 - CB_Lyso_147 CG2_Lyso_151 1 5.831016e-03 6.856047e-05 ; 0.476857 1.239809e-01 1.593352e-02 1.429850e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1155 1192 - CB_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.859124e-05 ; 0.403437 -1.859124e-05 2.323500e-05 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1155 1260 - CG_Lyso_147 O_Lyso_147 1 0.000000e+00 4.556777e-06 ; 0.358830 -4.556777e-06 9.951205e-01 9.642164e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1156 1161 - CG_Lyso_147 N_Lyso_148 1 0.000000e+00 1.557113e-05 ; 0.397521 -1.557113e-05 9.997481e-01 9.910581e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1156 1162 - CG_Lyso_147 CA_Lyso_148 1 0.000000e+00 6.756201e-05 ; 0.449237 -6.756201e-05 7.306222e-01 8.091715e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1156 1163 - CG_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.161038e-05 ; 0.456365 -8.161038e-05 5.654961e-02 1.491536e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1156 1164 - CG_Lyso_147 CG_Lyso_148 1 0.000000e+00 1.123340e-04 ; 0.468679 -1.123340e-04 4.860206e-02 7.232657e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1156 1165 - CG_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.403311e-05 ; 0.394091 -1.403311e-05 1.591800e-04 1.989250e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1156 1166 - CG_Lyso_147 C_Lyso_148 1 0.000000e+00 1.132786e-05 ; 0.387120 -1.132786e-05 6.282500e-06 2.392495e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1156 1171 - CG_Lyso_147 CA_Lyso_150 1 0.000000e+00 9.303256e-05 ; 0.461374 -9.303256e-05 8.168370e-03 5.490335e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1156 1181 - CG_Lyso_147 CB_Lyso_150 1 1.644885e-02 2.994839e-04 ; 0.512908 2.258592e-01 3.937596e-01 4.873550e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1156 1182 - CG_Lyso_147 CG1_Lyso_150 1 0.000000e+00 4.961215e-05 ; 0.437823 -4.961215e-05 6.374655e-03 5.754670e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1156 1183 - CG_Lyso_147 CG2_Lyso_150 1 5.607948e-03 5.135110e-05 ; 0.457395 1.531081e-01 6.053234e-02 3.083090e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1156 1184 - CG_Lyso_147 CD_Lyso_150 1 6.962167e-03 7.461656e-05 ; 0.469550 1.624028e-01 1.445035e-01 6.143032e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1156 1185 - CG_Lyso_147 N_Lyso_151 1 0.000000e+00 4.393638e-06 ; 0.357741 -4.393638e-06 3.700200e-04 7.100000e-07 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1156 1188 - CG_Lyso_147 CA_Lyso_151 1 1.530533e-02 3.482930e-04 ; 0.532333 1.681437e-01 3.537281e-02 2.879975e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1156 1189 - CG_Lyso_147 CB_Lyso_151 1 1.336649e-02 1.943123e-04 ; 0.494023 2.298661e-01 2.736701e-01 3.133310e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1156 1190 - CG_Lyso_147 OG1_Lyso_151 1 3.133654e-03 8.994965e-06 ; 0.376986 2.729246e-01 2.713606e-01 1.086720e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1156 1191 - CG_Lyso_147 CG2_Lyso_151 1 0.000000e+00 1.715353e-05 ; 0.400740 -1.715353e-05 1.048817e-02 2.965792e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1156 1192 - CG_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.530212e-05 ; 0.396944 -1.530212e-05 1.534450e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1156 1260 - CD_Lyso_147 C_Lyso_147 1 0.000000e+00 4.589686e-06 ; 0.359045 -4.589686e-06 9.953522e-01 9.945904e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1157 1160 - CD_Lyso_147 O_Lyso_147 1 0.000000e+00 1.006401e-06 ; 0.316396 -1.006401e-06 1.585089e-01 2.805397e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1157 1161 - CD_Lyso_147 N_Lyso_148 1 0.000000e+00 8.927274e-06 ; 0.379513 -8.927274e-06 1.352904e-01 3.161675e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1157 1162 - CD_Lyso_147 CA_Lyso_148 1 0.000000e+00 7.536687e-05 ; 0.453348 -7.536687e-05 1.185000e-01 2.621143e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1163 - CD_Lyso_147 CB_Lyso_148 1 0.000000e+00 7.096800e-06 ; 0.372325 -7.096800e-06 2.187640e-03 2.443453e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1157 1164 - CD_Lyso_147 CG_Lyso_148 1 0.000000e+00 8.099264e-06 ; 0.376447 -8.099264e-06 4.707960e-03 3.137238e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1157 1165 - CD_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.379239e-05 ; 0.393523 -1.379239e-05 5.728250e-05 8.457780e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1157 1166 - CD_Lyso_147 C_Lyso_148 1 0.000000e+00 7.828186e-06 ; 0.375381 -7.828186e-06 1.611000e-05 3.320355e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1157 1171 - CD_Lyso_147 CA_Lyso_150 1 0.000000e+00 7.217607e-05 ; 0.451717 -7.217607e-05 1.191651e-02 7.320902e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1181 - CD_Lyso_147 CB_Lyso_150 1 4.014355e-03 3.612294e-05 ; 0.456066 1.115292e-01 4.951379e-02 5.660567e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1182 - CD_Lyso_147 CG1_Lyso_150 1 0.000000e+00 9.635673e-06 ; 0.381936 -9.635673e-06 4.710360e-03 9.306317e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1157 1183 - CD_Lyso_147 CG2_Lyso_150 1 1.842403e-03 7.957296e-06 ; 0.403550 1.066458e-01 2.927942e-02 3.680750e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1157 1184 - CD_Lyso_147 CD_Lyso_150 1 0.000000e+00 4.984744e-05 ; 0.437996 -4.984744e-05 1.148336e-02 9.334042e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1157 1185 - CD_Lyso_147 C_Lyso_150 1 0.000000e+00 9.007054e-06 ; 0.379794 -9.007054e-06 8.259000e-05 3.986350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1157 1186 - CD_Lyso_147 CA_Lyso_151 1 1.126024e-02 2.227104e-04 ; 0.520035 1.423294e-01 2.572879e-02 1.616012e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1189 - CD_Lyso_147 CB_Lyso_151 1 5.243670e-03 6.476297e-05 ; 0.480782 1.061412e-01 5.908065e-02 7.500332e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1190 - CD_Lyso_147 OG1_Lyso_151 1 1.245142e-03 2.353955e-06 ; 0.351639 1.646567e-01 7.068894e-02 2.876220e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1157 1191 - CD_Lyso_147 CG2_Lyso_151 1 0.000000e+00 1.959722e-05 ; 0.405213 -1.959722e-05 6.962405e-03 7.347827e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1157 1192 - CD_Lyso_147 NH1_Lyso_154 1 0.000000e+00 4.803407e-06 ; 0.360409 -4.803407e-06 1.770775e-04 2.667100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1157 1214 - CD_Lyso_147 NH2_Lyso_154 1 0.000000e+00 4.803407e-06 ; 0.360409 -4.803407e-06 1.770775e-04 2.667100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1157 1215 - CD_Lyso_147 CA_Lyso_160 1 0.000000e+00 4.501502e-05 ; 0.434290 -4.501502e-05 8.654000e-05 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1157 1259 - CD_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.459201e-05 ; 0.395375 -1.459201e-05 2.306475e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1157 1260 - CE_Lyso_147 C_Lyso_147 1 0.000000e+00 6.042689e-06 ; 0.367369 -6.042689e-06 1.679238e-01 3.401078e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1158 1160 - CE_Lyso_147 O_Lyso_147 1 0.000000e+00 3.503416e-07 ; 0.289762 -3.503416e-07 4.594314e-02 5.677719e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1158 1161 - CE_Lyso_147 N_Lyso_148 1 0.000000e+00 2.086426e-05 ; 0.407334 -2.086426e-05 5.506242e-03 5.563195e-02 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1162 - CE_Lyso_147 CA_Lyso_148 1 0.000000e+00 1.503945e-04 ; 0.480215 -1.503945e-04 1.474332e-02 7.650648e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1163 - CE_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.349238e-06 ; 0.377402 -8.349238e-06 6.543950e-04 1.117327e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1158 1164 - CE_Lyso_147 CG_Lyso_148 1 0.000000e+00 8.932100e-06 ; 0.379530 -8.932100e-06 3.196892e-03 1.934701e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1158 1165 - CE_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.376925e-05 ; 0.393468 -1.376925e-05 2.045975e-04 8.971230e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1158 1166 - CE_Lyso_147 CZ_Lyso_148 1 0.000000e+00 1.179627e-05 ; 0.388429 -1.179627e-05 1.295000e-05 3.876508e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1158 1168 - CE_Lyso_147 NH1_Lyso_148 1 0.000000e+00 6.220108e-06 ; 0.368256 -6.220108e-06 3.592500e-05 3.487227e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1169 - CE_Lyso_147 NH2_Lyso_148 1 0.000000e+00 6.220108e-06 ; 0.368256 -6.220108e-06 3.592500e-05 3.487227e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1170 - CE_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.596175e-05 ; 0.398343 -1.596175e-05 1.287115e-03 6.158422e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1181 - CE_Lyso_147 CB_Lyso_150 1 0.000000e+00 4.413688e-05 ; 0.433578 -4.413688e-05 1.561186e-02 6.703450e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1182 - CE_Lyso_147 CG1_Lyso_150 1 0.000000e+00 1.267695e-05 ; 0.390767 -1.267695e-05 2.663900e-04 1.135812e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1158 1183 - CE_Lyso_147 CG2_Lyso_150 1 0.000000e+00 2.114420e-05 ; 0.407786 -2.114420e-05 1.353940e-02 4.395260e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1158 1184 - CE_Lyso_147 CD_Lyso_150 1 0.000000e+00 9.657708e-06 ; 0.382008 -9.657708e-06 7.532800e-04 1.260304e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1158 1185 - CE_Lyso_147 C_Lyso_150 1 0.000000e+00 8.293574e-06 ; 0.377191 -8.293574e-06 1.739250e-04 2.497150e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1158 1186 - CE_Lyso_147 N_Lyso_151 1 0.000000e+00 3.867575e-06 ; 0.353959 -3.867575e-06 9.530625e-04 5.759100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1188 - CE_Lyso_147 CA_Lyso_151 1 8.816753e-03 1.523828e-04 ; 0.508477 1.275327e-01 2.328584e-02 1.950185e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1189 - CE_Lyso_147 CB_Lyso_151 1 4.898748e-03 4.967880e-05 ; 0.465244 1.207644e-01 6.678366e-02 6.379870e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1190 - CE_Lyso_147 OG1_Lyso_151 1 8.013184e-04 9.312238e-07 ; 0.324246 1.723837e-01 8.477752e-02 2.968225e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1158 1191 - CE_Lyso_147 CG2_Lyso_151 1 0.000000e+00 4.030613e-06 ; 0.355179 -4.030613e-06 1.727759e-02 7.697850e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1158 1192 - CE_Lyso_147 CZ_Lyso_154 1 0.000000e+00 9.474443e-06 ; 0.381399 -9.474443e-06 5.070500e-05 2.501050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1158 1213 - CE_Lyso_147 NH1_Lyso_154 1 0.000000e+00 4.081023e-06 ; 0.355547 -4.081023e-06 6.492350e-04 5.287075e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1214 - CE_Lyso_147 NH2_Lyso_154 1 0.000000e+00 4.081023e-06 ; 0.355547 -4.081023e-06 6.492350e-04 5.287075e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1158 1215 - CE_Lyso_147 CA_Lyso_160 1 0.000000e+00 4.162918e-05 ; 0.431469 -4.162918e-05 1.749050e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1158 1259 - CE_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.584477e-05 ; 0.398098 -1.584477e-05 1.123825e-04 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1158 1260 - NZ_Lyso_147 C_Lyso_147 1 0.000000e+00 1.541411e-06 ; 0.327838 -1.541411e-06 2.614855e-03 3.303465e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1159 1160 - NZ_Lyso_147 O_Lyso_147 1 0.000000e+00 3.191298e-06 ; 0.348335 -3.191298e-06 1.720467e-03 1.930411e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1159 1161 - NZ_Lyso_147 N_Lyso_148 1 0.000000e+00 1.195380e-06 ; 0.320966 -1.195380e-06 1.368450e-04 1.100042e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1159 1162 - NZ_Lyso_147 CA_Lyso_148 1 0.000000e+00 7.474865e-06 ; 0.373939 -7.474865e-06 1.365555e-03 2.407355e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1159 1163 - NZ_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.812546e-06 ; 0.371059 -6.812546e-06 1.210900e-04 5.257442e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1159 1164 - NZ_Lyso_147 CG_Lyso_148 1 0.000000e+00 8.027053e-06 ; 0.376166 -8.027053e-06 7.777300e-04 8.438167e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1159 1165 - NZ_Lyso_147 CD_Lyso_148 1 0.000000e+00 8.596285e-06 ; 0.378320 -8.596285e-06 5.195000e-05 6.671880e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1159 1166 - NZ_Lyso_147 CA_Lyso_150 1 0.000000e+00 2.192961e-05 ; 0.409028 -2.192961e-05 4.492500e-05 4.052907e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1159 1181 - NZ_Lyso_147 CB_Lyso_150 1 0.000000e+00 1.492303e-05 ; 0.396115 -1.492303e-05 1.689252e-03 4.373850e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1159 1182 - NZ_Lyso_147 CD_Lyso_150 1 0.000000e+00 6.316769e-06 ; 0.368730 -6.316769e-06 3.881250e-05 9.676717e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1159 1185 - NZ_Lyso_147 N_Lyso_151 1 0.000000e+00 2.414418e-06 ; 0.340331 -2.414418e-06 2.518500e-05 2.708275e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1159 1188 - NZ_Lyso_147 CB_Lyso_151 1 0.000000e+00 1.309881e-05 ; 0.391834 -1.309881e-05 1.919254e-02 5.583445e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1159 1190 - NZ_Lyso_147 OG1_Lyso_151 1 1.492646e-04 4.150513e-08 ; 0.255480 1.341997e-01 3.034736e-02 2.232550e-03 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 1159 1191 - NZ_Lyso_147 CG2_Lyso_151 1 0.000000e+00 2.838451e-06 ; 0.344951 -2.838451e-06 4.856825e-03 5.743535e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1159 1192 - NZ_Lyso_147 CD_Lyso_154 1 0.000000e+00 1.106396e-05 ; 0.386360 -1.106396e-05 9.597500e-06 0.000000e+00 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1159 1211 - NZ_Lyso_147 CZ_Lyso_154 1 0.000000e+00 4.268945e-06 ; 0.356884 -4.268945e-06 1.909000e-05 1.000182e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1159 1213 - NZ_Lyso_147 NH1_Lyso_154 1 0.000000e+00 1.557110e-06 ; 0.328115 -1.557110e-06 1.081680e-03 7.603675e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1159 1214 - NZ_Lyso_147 NH2_Lyso_154 1 0.000000e+00 1.557110e-06 ; 0.328115 -1.557110e-06 1.081680e-03 7.603675e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1159 1215 - NZ_Lyso_147 CA_Lyso_160 1 0.000000e+00 1.899130e-05 ; 0.404153 -1.899130e-05 6.608750e-05 0.000000e+00 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1159 1259 - NZ_Lyso_147 CB_Lyso_160 1 0.000000e+00 5.862925e-06 ; 0.366446 -5.862925e-06 2.731350e-04 0.000000e+00 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1159 1260 - C_Lyso_147 CG_Lyso_148 1 0.000000e+00 3.213685e-05 ; 0.422264 -3.213685e-05 9.999861e-01 9.995948e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1160 1165 - C_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.185796e-04 ; 0.470798 -1.185796e-04 8.144535e-03 4.111075e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1160 1166 - C_Lyso_147 NE_Lyso_148 1 0.000000e+00 1.664940e-06 ; 0.329951 -1.664940e-06 2.236750e-05 1.986223e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1160 1167 - C_Lyso_147 O_Lyso_148 1 0.000000e+00 4.611239e-06 ; 0.359185 -4.611239e-06 9.999883e-01 9.032048e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1160 1172 - C_Lyso_147 N_Lyso_149 1 0.000000e+00 9.473578e-07 ; 0.314806 -9.473578e-07 1.000000e+00 9.386670e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1160 1173 - C_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.435083e-06 ; 0.358021 -4.435083e-06 9.999978e-01 7.232446e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1174 - C_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.025607e-05 ; 0.406331 -2.025607e-05 9.069097e-01 2.480275e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1175 - C_Lyso_147 CG1_Lyso_149 1 0.000000e+00 6.495785e-06 ; 0.369589 -6.495785e-06 3.671500e-05 1.095115e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1176 - C_Lyso_147 CG2_Lyso_149 1 0.000000e+00 8.175601e-06 ; 0.376741 -8.175601e-06 7.395000e-06 1.599627e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1177 - C_Lyso_147 C_Lyso_149 1 3.795066e-03 1.825437e-05 ; 0.410858 1.972476e-01 9.741373e-01 2.103099e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1160 1178 - C_Lyso_147 N_Lyso_150 1 2.460921e-03 4.476794e-06 ; 0.349391 3.381959e-01 9.998901e-01 1.392772e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1160 1180 - C_Lyso_147 CA_Lyso_150 1 5.879255e-03 2.716600e-05 ; 0.408116 3.180966e-01 9.999994e-01 2.059050e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1181 - C_Lyso_147 CB_Lyso_150 1 4.347315e-03 1.562022e-05 ; 0.391361 3.024789e-01 9.998391e-01 2.789262e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1182 - C_Lyso_147 CG1_Lyso_150 1 9.567131e-03 8.743695e-05 ; 0.457248 2.617028e-01 4.996127e-01 3.079975e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1160 1183 - C_Lyso_147 CG2_Lyso_150 1 4.430041e-03 2.000574e-05 ; 0.406560 2.452454e-01 2.596776e-01 2.204610e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1184 - C_Lyso_147 CD_Lyso_150 1 6.409479e-03 5.482308e-05 ; 0.452227 1.873363e-01 7.270450e-02 1.903277e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1185 - C_Lyso_147 C_Lyso_150 1 7.868760e-03 4.805426e-05 ; 0.427534 3.221222e-01 7.063528e-01 8.427500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1160 1186 - C_Lyso_147 N_Lyso_151 1 3.139315e-03 7.247166e-06 ; 0.363543 3.399708e-01 9.994320e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1160 1188 - C_Lyso_147 CA_Lyso_151 1 1.037416e-02 7.914141e-05 ; 0.443685 3.399714e-01 9.994435e-01 2.501825e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1189 - C_Lyso_147 CB_Lyso_151 1 5.858852e-03 2.523996e-05 ; 0.403378 3.399980e-01 9.999616e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1190 - C_Lyso_147 OG1_Lyso_151 1 2.331585e-03 4.014624e-06 ; 0.346204 3.385305e-01 9.718303e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1160 1191 - C_Lyso_147 CG2_Lyso_151 1 3.030296e-03 1.305989e-05 ; 0.403406 1.757804e-01 4.103570e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1192 - C_Lyso_147 CA_Lyso_160 1 0.000000e+00 2.527487e-05 ; 0.413896 -2.527487e-05 2.752500e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1160 1259 - C_Lyso_147 CB_Lyso_160 1 6.729861e-03 5.451274e-05 ; 0.448142 2.077085e-01 7.634758e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1160 1260 - O_Lyso_147 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1161 - O_Lyso_147 CB_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999927e-01 9.999803e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1161 1164 - O_Lyso_147 CG_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.387367e-01 6.495064e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1161 1165 - O_Lyso_147 CD_Lyso_148 1 0.000000e+00 3.936808e-06 ; 0.354483 -3.936808e-06 1.117450e-04 1.502536e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1161 1166 - O_Lyso_147 C_Lyso_148 1 0.000000e+00 4.439493e-07 ; 0.295536 -4.439493e-07 9.999964e-01 9.766185e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1161 1171 - O_Lyso_147 O_Lyso_148 1 0.000000e+00 2.242946e-06 ; 0.338248 -2.242946e-06 9.999950e-01 8.573874e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1161 1172 - O_Lyso_147 N_Lyso_149 1 0.000000e+00 2.013254e-06 ; 0.335216 -2.013254e-06 9.997282e-01 5.726904e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1173 - O_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.336750e-06 ; 0.357353 -4.336750e-06 9.982170e-01 4.259415e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1174 - O_Lyso_147 CB_Lyso_149 1 0.000000e+00 5.553133e-05 ; 0.441955 -5.553133e-05 3.017526e-02 2.406137e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1175 - O_Lyso_147 C_Lyso_149 1 2.060393e-03 4.625180e-06 ; 0.361851 2.294624e-01 9.119130e-01 1.052297e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1161 1178 - O_Lyso_147 O_Lyso_149 1 3.000214e-03 1.891700e-05 ; 0.429817 1.189576e-01 4.429237e-01 4.382575e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1161 1179 - O_Lyso_147 N_Lyso_150 1 7.730192e-04 4.760540e-07 ; 0.291683 3.138083e-01 9.980119e-01 2.233665e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1180 - O_Lyso_147 CA_Lyso_150 1 1.537267e-03 2.055765e-06 ; 0.331923 2.873856e-01 9.998148e-01 3.740605e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1181 - O_Lyso_147 CB_Lyso_150 1 1.328223e-03 1.597866e-06 ; 0.326121 2.760207e-01 9.994733e-01 4.664130e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1182 - O_Lyso_147 CG1_Lyso_150 1 4.561644e-03 2.344742e-05 ; 0.415428 2.218645e-01 3.104578e-01 4.152907e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1161 1183 - O_Lyso_147 CG2_Lyso_150 1 1.970619e-03 3.420324e-06 ; 0.346666 2.838429e-01 6.149789e-01 2.464907e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1161 1184 - O_Lyso_147 C_Lyso_150 1 1.882538e-03 2.606926e-06 ; 0.333860 3.398589e-01 9.972596e-01 1.034950e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1161 1186 - O_Lyso_147 O_Lyso_150 1 7.949695e-03 5.335152e-05 ; 0.434310 2.961380e-01 5.056617e-01 1.595762e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1161 1187 - O_Lyso_147 N_Lyso_151 1 3.697156e-04 1.005076e-07 ; 0.254520 3.399982e-01 9.999653e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1188 - O_Lyso_147 CA_Lyso_151 1 1.915265e-03 2.697234e-06 ; 0.334797 3.400000e-01 1.000000e+00 1.978500e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1189 - O_Lyso_147 CB_Lyso_151 1 9.961551e-04 7.296508e-07 ; 0.300237 3.400000e-01 9.999999e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1190 - O_Lyso_147 OG1_Lyso_151 1 3.146720e-04 7.280882e-08 ; 0.247773 3.399948e-01 9.998989e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1161 1191 - O_Lyso_147 CG2_Lyso_151 1 1.225531e-03 1.420619e-06 ; 0.324110 2.643084e-01 2.295002e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1161 1192 - O_Lyso_147 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1194 - O_Lyso_147 N_Lyso_152 1 0.000000e+00 8.938349e-07 ; 0.313284 -8.938349e-07 4.492500e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1195 - O_Lyso_147 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1201 - O_Lyso_147 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1206 - O_Lyso_147 NH1_Lyso_154 1 0.000000e+00 8.138960e-07 ; 0.310848 -8.138960e-07 1.351250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1214 - O_Lyso_147 NH2_Lyso_154 1 0.000000e+00 8.138960e-07 ; 0.310848 -8.138960e-07 1.351250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1161 1215 - O_Lyso_147 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1217 - O_Lyso_147 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1224 - O_Lyso_147 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1228 - O_Lyso_147 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1235 - O_Lyso_147 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1249 - O_Lyso_147 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1161 1254 - O_Lyso_147 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1161 1255 - O_Lyso_147 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1257 - O_Lyso_147 CA_Lyso_160 1 0.000000e+00 8.380125e-06 ; 0.377518 -8.380125e-06 1.610000e-06 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1161 1259 - O_Lyso_147 CB_Lyso_160 1 3.133256e-03 1.348807e-05 ; 0.403329 1.819626e-01 4.627754e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1161 1260 - O_Lyso_147 O_Lyso_160 1 0.000000e+00 6.336044e-06 ; 0.368823 -6.336044e-06 8.625000e-07 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1161 1262 - O_Lyso_147 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1161 1274 - O_Lyso_147 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1161 1283 - O_Lyso_147 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1161 1284 - N_Lyso_148 CD_Lyso_148 1 0.000000e+00 4.511866e-05 ; 0.434373 -4.511866e-05 9.956910e-01 9.434644e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1162 1166 - N_Lyso_148 NE_Lyso_148 1 0.000000e+00 5.133680e-07 ; 0.299136 -5.133680e-07 4.007722e-03 6.209819e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1162 1167 - N_Lyso_148 CA_Lyso_149 1 0.000000e+00 4.266630e-06 ; 0.356868 -4.266630e-06 9.999986e-01 9.999239e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1174 - N_Lyso_148 CB_Lyso_149 1 0.000000e+00 1.037770e-05 ; 0.384304 -1.037770e-05 9.739188e-01 3.002131e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1175 - N_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.332356e-06 ; 0.349593 -3.332356e-06 1.014525e-04 1.415948e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1162 1177 - N_Lyso_148 C_Lyso_149 1 2.195209e-03 1.110295e-05 ; 0.414312 1.085060e-01 3.199373e-01 3.879087e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1162 1178 - N_Lyso_148 N_Lyso_150 1 4.233652e-03 1.440737e-05 ; 0.387833 3.110180e-01 5.691762e-01 1.334315e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1162 1180 - N_Lyso_148 CA_Lyso_150 1 1.313636e-02 1.409934e-04 ; 0.469664 3.059790e-01 5.160499e-01 5.890450e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1181 - N_Lyso_148 CB_Lyso_150 1 1.194350e-02 1.278610e-04 ; 0.469463 2.789109e-01 3.048607e-01 9.362300e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1182 - N_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.358769e-06 ; 0.349823 -3.358769e-06 3.048075e-04 6.926025e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1162 1184 - N_Lyso_148 N_Lyso_151 1 1.798901e-03 7.126893e-06 ; 0.397785 1.135153e-01 1.222733e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1162 1188 - N_Lyso_148 CA_Lyso_151 1 1.068101e-02 1.242226e-04 ; 0.475990 2.295958e-01 1.168515e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1189 - N_Lyso_148 CB_Lyso_151 1 1.035614e-02 7.959975e-05 ; 0.444241 3.368407e-01 9.404149e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1190 - N_Lyso_148 OG1_Lyso_151 1 2.251347e-03 5.475729e-06 ; 0.366719 2.314105e-01 1.210484e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1162 1191 - N_Lyso_148 CA_Lyso_160 1 0.000000e+00 1.144182e-05 ; 0.387443 -1.144182e-05 4.602250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1162 1259 - N_Lyso_148 CB_Lyso_160 1 6.140684e-03 3.442174e-05 ; 0.421473 2.738676e-01 2.763825e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1162 1260 - CA_Lyso_148 NE_Lyso_148 1 0.000000e+00 1.283067e-05 ; 0.391160 -1.283067e-05 9.998780e-01 9.995808e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1167 - CA_Lyso_148 CZ_Lyso_148 1 0.000000e+00 2.722528e-05 ; 0.416467 -2.722528e-05 6.532697e-01 5.226334e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1168 - CA_Lyso_148 NH1_Lyso_148 1 0.000000e+00 5.946143e-05 ; 0.444481 -5.946143e-05 1.790481e-02 7.572232e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1169 - CA_Lyso_148 NH2_Lyso_148 1 0.000000e+00 5.946143e-05 ; 0.444481 -5.946143e-05 1.790481e-02 7.572232e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1170 - CA_Lyso_148 CB_Lyso_149 1 0.000000e+00 9.121081e-05 ; 0.460614 -9.121081e-05 1.000000e+00 9.999990e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1175 - CA_Lyso_148 CG1_Lyso_149 1 0.000000e+00 2.571905e-05 ; 0.414497 -2.571905e-05 5.132425e-03 5.726646e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1176 - CA_Lyso_148 CG2_Lyso_149 1 0.000000e+00 6.716448e-05 ; 0.449016 -6.716448e-05 9.989310e-01 8.396344e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1177 - CA_Lyso_148 C_Lyso_149 1 0.000000e+00 9.934573e-06 ; 0.382909 -9.934573e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1178 - CA_Lyso_148 O_Lyso_149 1 0.000000e+00 4.126107e-05 ; 0.431150 -4.126107e-05 1.730380e-01 8.116614e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1163 1179 - CA_Lyso_148 N_Lyso_150 1 0.000000e+00 3.475998e-06 ; 0.350825 -3.475998e-06 1.000000e+00 4.680977e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1180 - CA_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.168341e-05 ; 0.408643 -2.168341e-05 1.000000e+00 4.464530e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1181 - CA_Lyso_148 CB_Lyso_150 1 8.504665e-03 1.993212e-04 ; 0.534953 9.071958e-02 9.630985e-01 1.650220e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1182 - CA_Lyso_148 CG1_Lyso_150 1 0.000000e+00 7.714501e-05 ; 0.454230 -7.714501e-05 3.750000e-08 1.556629e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1163 1183 - CA_Lyso_148 CG2_Lyso_150 1 0.000000e+00 2.725967e-04 ; 0.504615 -2.725967e-04 6.585450e-03 7.690916e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1184 - CA_Lyso_148 C_Lyso_150 1 1.040528e-02 1.377792e-04 ; 0.486394 1.964551e-01 7.357132e-01 1.613023e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1186 - CA_Lyso_148 N_Lyso_151 1 6.375264e-03 2.988563e-05 ; 0.409098 3.399961e-01 9.999236e-01 4.162750e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1188 - CA_Lyso_148 CA_Lyso_151 1 1.059282e-02 9.695597e-05 ; 0.457362 2.893266e-01 1.000000e+00 3.602717e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1189 - CA_Lyso_148 CB_Lyso_151 1 4.952335e-03 2.044582e-05 ; 0.400528 2.998855e-01 1.000000e+00 2.934000e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1190 - CA_Lyso_148 OG1_Lyso_151 1 2.080060e-03 3.201528e-06 ; 0.339792 3.378582e-01 9.592067e-01 6.326850e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1163 1191 - CA_Lyso_148 CG2_Lyso_151 1 1.724547e-02 2.544660e-04 ; 0.495251 2.921866e-01 7.952863e-01 2.710200e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1192 - CA_Lyso_148 C_Lyso_151 1 1.656982e-02 2.381484e-04 ; 0.493085 2.882226e-01 3.653749e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1193 - CA_Lyso_148 N_Lyso_152 1 1.233416e-02 1.138532e-04 ; 0.458007 3.340522e-01 8.907811e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1195 - CA_Lyso_148 CA_Lyso_152 1 3.714988e-02 1.023095e-03 ; 0.549532 3.372397e-01 9.477402e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1196 - CA_Lyso_148 CB_Lyso_152 1 2.651222e-02 5.170038e-04 ; 0.518810 3.398901e-01 9.978648e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1197 - CA_Lyso_148 OG1_Lyso_152 1 9.143633e-03 6.198004e-05 ; 0.435033 3.372297e-01 9.475550e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1163 1198 - CA_Lyso_148 CG2_Lyso_152 1 9.344529e-03 1.478614e-04 ; 0.501052 1.476386e-01 2.374126e-02 6.708200e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1199 - CA_Lyso_148 N_Lyso_160 1 0.000000e+00 9.846177e-06 ; 0.382624 -9.846177e-06 1.852675e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1258 - CA_Lyso_148 CA_Lyso_160 1 1.333831e-02 1.312625e-04 ; 0.462921 3.388447e-01 9.777850e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1259 - CA_Lyso_148 CB_Lyso_160 1 2.016355e-03 2.994193e-06 ; 0.337768 3.394646e-01 9.896421e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1163 1260 - CA_Lyso_148 C_Lyso_160 1 1.393443e-02 1.523534e-04 ; 0.471115 3.186150e-01 6.597856e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1261 - CA_Lyso_148 O_Lyso_160 1 6.712807e-03 3.875354e-05 ; 0.423547 2.906945e-01 3.833666e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1163 1262 - CA_Lyso_148 CA_Lyso_161 1 2.188801e-02 6.282930e-04 ; 0.553341 1.906296e-01 5.477261e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1264 - CA_Lyso_148 CB_Lyso_161 1 0.000000e+00 3.470495e-05 ; 0.424978 -3.470495e-05 7.374650e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1163 1265 - CA_Lyso_148 CG_Lyso_161 1 8.118922e-03 1.181585e-04 ; 0.494115 1.394671e-01 2.025327e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1266 - CA_Lyso_148 CD1_Lyso_161 1 1.094036e-02 1.019933e-04 ; 0.458765 2.933807e-01 4.039236e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1267 - CA_Lyso_148 CD2_Lyso_161 1 1.094036e-02 1.019933e-04 ; 0.458765 2.933807e-01 4.039236e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1268 - CA_Lyso_148 CE1_Lyso_161 1 5.503878e-03 2.420897e-05 ; 0.404779 3.128249e-01 5.895301e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1269 - CA_Lyso_148 CE2_Lyso_161 1 5.503878e-03 2.420897e-05 ; 0.404779 3.128249e-01 5.895301e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1270 - CA_Lyso_148 CZ_Lyso_161 1 8.293320e-03 5.110787e-05 ; 0.428180 3.364411e-01 9.331366e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1271 - CA_Lyso_148 OH_Lyso_161 1 5.520906e-03 2.314524e-05 ; 0.401552 3.292296e-01 8.110428e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1163 1272 - CA_Lyso_148 C_Lyso_161 1 0.000000e+00 1.621223e-05 ; 0.398860 -1.621223e-05 2.712925e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1273 - CA_Lyso_148 O_Lyso_161 1 0.000000e+00 6.222165e-06 ; 0.368266 -6.222165e-06 4.996000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1163 1274 - CA_Lyso_148 N_Lyso_162 1 0.000000e+00 9.564897e-06 ; 0.381701 -9.564897e-06 2.368200e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1163 1275 - CA_Lyso_148 CA_Lyso_162 1 0.000000e+00 8.026117e-05 ; 0.455731 -8.026117e-05 3.052125e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1163 1276 - CA_Lyso_148 C_Lyso_162 1 0.000000e+00 1.789441e-05 ; 0.402155 -1.789441e-05 1.157100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1163 1282 - CA_Lyso_148 O1_Lyso_162 1 0.000000e+00 5.036979e-06 ; 0.361838 -5.036979e-06 4.994000e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1163 1283 - CA_Lyso_148 O2_Lyso_162 1 0.000000e+00 5.036979e-06 ; 0.361838 -5.036979e-06 4.994000e-05 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1163 1284 - CB_Lyso_148 CZ_Lyso_148 1 0.000000e+00 6.967632e-06 ; 0.371755 -6.967632e-06 9.999968e-01 9.991085e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1168 - CB_Lyso_148 NH1_Lyso_148 1 0.000000e+00 5.658490e-06 ; 0.365363 -5.658490e-06 7.516407e-01 5.099362e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1169 - CB_Lyso_148 NH2_Lyso_148 1 0.000000e+00 5.658490e-06 ; 0.365363 -5.658490e-06 7.516407e-01 5.099362e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1170 - CB_Lyso_148 CA_Lyso_149 1 0.000000e+00 2.609610e-05 ; 0.415000 -2.609610e-05 9.999962e-01 9.999859e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1174 - CB_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.209170e-05 ; 0.409279 -2.209170e-05 9.996840e-01 8.923941e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1175 - CB_Lyso_148 CG1_Lyso_149 1 0.000000e+00 7.582193e-06 ; 0.374383 -7.582193e-06 3.568370e-03 8.572996e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1164 1176 - CB_Lyso_148 CG2_Lyso_149 1 2.770223e-03 2.573722e-05 ; 0.458502 7.454316e-02 8.392927e-01 1.969676e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1164 1177 - CB_Lyso_148 C_Lyso_149 1 0.000000e+00 7.944371e-05 ; 0.455343 -7.944371e-05 5.618147e-02 6.928766e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1178 - CB_Lyso_148 N_Lyso_151 1 0.000000e+00 7.566585e-06 ; 0.374319 -7.566585e-06 1.230000e-06 1.249407e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1188 - CB_Lyso_148 CA_Lyso_151 1 1.143834e-02 2.641367e-04 ; 0.533635 1.238333e-01 5.815254e-02 5.233520e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1189 - CB_Lyso_148 CB_Lyso_151 1 1.696013e-02 2.733626e-04 ; 0.502595 2.630628e-01 7.994952e-01 4.800042e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1190 - CB_Lyso_148 OG1_Lyso_151 1 2.141926e-03 7.760970e-06 ; 0.391909 1.477859e-01 3.622190e-02 2.046050e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1164 1191 - CB_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.303985e-05 ; 0.391687 -1.303985e-05 1.433717e-03 3.430302e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1164 1192 - CB_Lyso_148 CB_Lyso_152 1 2.049706e-02 4.838738e-04 ; 0.535599 2.170656e-01 9.158338e-02 7.244000e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1197 - CB_Lyso_148 OG1_Lyso_152 1 5.629846e-03 3.826091e-05 ; 0.435221 2.070989e-01 7.544790e-02 3.400425e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1164 1198 - CB_Lyso_148 N_Lyso_160 1 0.000000e+00 5.420707e-06 ; 0.364059 -5.420707e-06 5.834500e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1258 - CB_Lyso_148 CA_Lyso_160 1 1.025992e-02 7.787747e-05 ; 0.443314 3.379216e-01 9.603908e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1259 - CB_Lyso_148 CB_Lyso_160 1 2.319287e-03 3.967253e-06 ; 0.345825 3.389683e-01 9.801390e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1164 1260 - CB_Lyso_148 C_Lyso_160 1 5.797498e-03 2.562430e-05 ; 0.405106 3.279210e-01 7.906646e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1261 - CB_Lyso_148 O_Lyso_160 1 1.678749e-03 2.190076e-06 ; 0.330556 3.217010e-01 7.005916e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1164 1262 - CB_Lyso_148 N_Lyso_161 1 5.128562e-03 3.280316e-05 ; 0.430844 2.004544e-01 6.630314e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1263 - CB_Lyso_148 CA_Lyso_161 1 1.752490e-02 2.603188e-04 ; 0.495802 2.949481e-01 4.164240e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1264 - CB_Lyso_148 CB_Lyso_161 1 1.061075e-02 1.544215e-04 ; 0.494114 1.822737e-01 4.655838e-02 2.499750e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1164 1265 - CB_Lyso_148 CG_Lyso_161 1 9.466635e-03 7.091512e-05 ; 0.442341 3.159311e-01 6.262353e-01 2.228750e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1266 - CB_Lyso_148 CD1_Lyso_161 1 4.960886e-03 1.899218e-05 ; 0.395521 3.239544e-01 7.319716e-01 1.250825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1267 - CB_Lyso_148 CD2_Lyso_161 1 4.960886e-03 1.899218e-05 ; 0.395521 3.239544e-01 7.319716e-01 1.250825e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1268 - CB_Lyso_148 CE1_Lyso_161 1 1.970281e-03 2.893421e-06 ; 0.337143 3.354169e-01 9.147355e-01 8.310250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1269 - CB_Lyso_148 CE2_Lyso_161 1 1.970281e-03 2.893421e-06 ; 0.337143 3.354169e-01 9.147355e-01 8.310250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1270 - CB_Lyso_148 CZ_Lyso_161 1 1.694460e-03 2.114760e-06 ; 0.328124 3.394232e-01 9.888464e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1271 - CB_Lyso_148 OH_Lyso_161 1 1.197725e-03 1.062706e-06 ; 0.309986 3.374745e-01 9.520777e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1164 1272 - CB_Lyso_148 C_Lyso_161 1 0.000000e+00 6.611557e-06 ; 0.370134 -6.611557e-06 1.006590e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1273 - CB_Lyso_148 O_Lyso_161 1 0.000000e+00 2.490437e-06 ; 0.341211 -2.490437e-06 2.833775e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1164 1274 - CB_Lyso_148 N_Lyso_162 1 0.000000e+00 4.213457e-06 ; 0.356495 -4.213457e-06 5.116350e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1164 1275 - CB_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.582926e-05 ; 0.426108 -3.582926e-05 5.838050e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1164 1276 - CB_Lyso_148 CB_Lyso_162 1 0.000000e+00 2.314604e-05 ; 0.410872 -2.314604e-05 4.958250e-05 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1164 1277 - CB_Lyso_148 C_Lyso_162 1 0.000000e+00 7.706752e-06 ; 0.374892 -7.706752e-06 3.209075e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1164 1282 - CB_Lyso_148 O1_Lyso_162 1 0.000000e+00 2.110901e-06 ; 0.336542 -2.110901e-06 1.929000e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1164 1283 - CB_Lyso_148 O2_Lyso_162 1 0.000000e+00 2.110901e-06 ; 0.336542 -2.110901e-06 1.929000e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1164 1284 - CG_Lyso_148 NH1_Lyso_148 1 0.000000e+00 4.694353e-06 ; 0.359720 -4.694353e-06 9.999990e-01 9.985441e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1169 - CG_Lyso_148 NH2_Lyso_148 1 0.000000e+00 4.694353e-06 ; 0.359720 -4.694353e-06 9.999990e-01 9.985441e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1170 - CG_Lyso_148 O_Lyso_148 1 0.000000e+00 1.076993e-05 ; 0.385494 -1.076993e-05 9.914834e-01 9.671175e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1165 1172 - CG_Lyso_148 N_Lyso_149 1 0.000000e+00 6.763726e-06 ; 0.370836 -6.763726e-06 9.999234e-01 9.922441e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1173 - CG_Lyso_148 CA_Lyso_149 1 0.000000e+00 6.373550e-05 ; 0.447059 -6.373550e-05 7.617751e-01 8.236772e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1174 - CG_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.708323e-05 ; 0.427331 -3.708323e-05 2.389944e-01 2.925771e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1175 - CG_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.317116e-05 ; 0.410909 -2.317116e-05 2.255594e-01 9.309019e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1165 1177 - CG_Lyso_148 C_Lyso_149 1 0.000000e+00 1.271631e-05 ; 0.390868 -1.271631e-05 2.580000e-06 3.114883e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1178 - CG_Lyso_148 CA_Lyso_151 1 0.000000e+00 4.333670e-05 ; 0.432917 -4.333670e-05 4.641100e-04 5.088867e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1189 - CG_Lyso_148 CB_Lyso_151 1 1.486423e-02 3.133248e-04 ; 0.525584 1.762909e-01 1.141137e-01 3.703027e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1190 - CG_Lyso_148 OG1_Lyso_151 1 1.662546e-03 8.427299e-06 ; 0.414463 8.199721e-02 8.997240e-03 1.826590e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1165 1191 - CG_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.609316e-05 ; 0.398615 -1.609316e-05 2.735825e-04 3.775675e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1165 1192 - CG_Lyso_148 CA_Lyso_152 1 0.000000e+00 3.243278e-05 ; 0.422586 -3.243278e-05 1.182535e-03 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1196 - CG_Lyso_148 CB_Lyso_152 1 1.144035e-02 1.986207e-04 ; 0.508859 1.647382e-01 3.310625e-02 6.392725e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1197 - CG_Lyso_148 OG1_Lyso_152 1 2.472183e-03 8.934789e-06 ; 0.391742 1.710083e-01 3.739909e-02 3.739100e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1165 1198 - CG_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.642437e-05 ; 0.399292 -1.642437e-05 1.085275e-04 1.811340e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1165 1199 - CG_Lyso_148 N_Lyso_160 1 0.000000e+00 5.926040e-06 ; 0.366773 -5.926040e-06 2.351250e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1258 - CG_Lyso_148 CA_Lyso_160 1 9.155536e-03 6.240773e-05 ; 0.435437 3.357911e-01 9.214162e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1259 - CG_Lyso_148 CB_Lyso_160 1 3.041145e-03 6.846768e-06 ; 0.362027 3.376980e-01 9.562245e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1165 1260 - CG_Lyso_148 C_Lyso_160 1 4.893490e-03 1.805889e-05 ; 0.393108 3.315021e-01 8.476862e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1261 - CG_Lyso_148 O_Lyso_160 1 1.425213e-03 1.523579e-06 ; 0.319765 3.332997e-01 8.778409e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1165 1262 - CG_Lyso_148 N_Lyso_161 1 5.588945e-03 3.369221e-05 ; 0.426612 2.317769e-01 1.219141e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1263 - CG_Lyso_148 CA_Lyso_161 1 1.742792e-02 2.360445e-04 ; 0.488230 3.216896e-01 7.004359e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1264 - CG_Lyso_148 CB_Lyso_161 1 1.196609e-02 1.631744e-04 ; 0.488784 2.193779e-01 9.579515e-02 2.496500e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1165 1265 - CG_Lyso_148 CG_Lyso_161 1 8.417313e-03 5.605317e-05 ; 0.433748 3.159998e-01 6.270725e-01 7.154500e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1266 - CG_Lyso_148 CD1_Lyso_161 1 5.463001e-03 2.274260e-05 ; 0.401083 3.280670e-01 7.929133e-01 1.250300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1267 - CG_Lyso_148 CD2_Lyso_161 1 5.463001e-03 2.274260e-05 ; 0.401083 3.280670e-01 7.929133e-01 1.250300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1268 - CG_Lyso_148 CE1_Lyso_161 1 2.321163e-03 3.973593e-06 ; 0.345870 3.389753e-01 9.802709e-01 1.249625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1269 - CG_Lyso_148 CE2_Lyso_161 1 2.321163e-03 3.973593e-06 ; 0.345870 3.389753e-01 9.802709e-01 1.249625e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1270 - CG_Lyso_148 CZ_Lyso_161 1 2.209094e-03 3.589506e-06 ; 0.342876 3.398863e-01 9.977914e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1271 - CG_Lyso_148 OH_Lyso_161 1 1.648490e-03 2.014067e-06 ; 0.326963 3.373173e-01 9.491714e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1165 1272 - CG_Lyso_148 C_Lyso_161 1 0.000000e+00 6.522566e-06 ; 0.369716 -6.522566e-06 1.104572e-03 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1273 - CG_Lyso_148 O_Lyso_161 1 0.000000e+00 2.505997e-06 ; 0.341388 -2.505997e-06 2.692775e-04 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1165 1274 - CG_Lyso_148 N_Lyso_162 1 0.000000e+00 4.155827e-06 ; 0.356086 -4.155827e-06 5.675100e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1165 1275 - CG_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.521209e-05 ; 0.425492 -3.521209e-05 6.636975e-04 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1165 1276 - CG_Lyso_148 C_Lyso_162 1 0.000000e+00 7.289834e-06 ; 0.373158 -7.289834e-06 4.958800e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1165 1282 - CG_Lyso_148 O1_Lyso_162 1 0.000000e+00 2.021484e-06 ; 0.335330 -2.021484e-06 2.771300e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1165 1283 - CG_Lyso_148 O2_Lyso_162 1 0.000000e+00 2.021484e-06 ; 0.335330 -2.021484e-06 2.771300e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1165 1284 - CD_Lyso_148 C_Lyso_148 1 0.000000e+00 1.204575e-05 ; 0.389107 -1.204575e-05 9.987142e-01 9.943888e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1171 - CD_Lyso_148 O_Lyso_148 1 0.000000e+00 9.374561e-07 ; 0.314530 -9.374561e-07 2.648563e-02 2.819560e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1166 1172 - CD_Lyso_148 N_Lyso_149 1 0.000000e+00 6.935992e-05 ; 0.450221 -6.935992e-05 1.775268e-01 3.379225e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1166 1173 - CD_Lyso_148 CA_Lyso_149 1 0.000000e+00 2.253358e-04 ; 0.496671 -2.253358e-04 8.981765e-02 2.866061e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1174 - CD_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.687846e-05 ; 0.416023 -2.687846e-05 5.212175e-04 6.123479e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1175 - CD_Lyso_148 CG2_Lyso_149 1 0.000000e+00 8.673994e-05 ; 0.458689 -8.673994e-05 1.606818e-02 3.965843e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1166 1177 - CD_Lyso_148 CB_Lyso_151 1 0.000000e+00 1.852842e-05 ; 0.403323 -1.852842e-05 1.319955e-02 5.724670e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1190 - CD_Lyso_148 CG2_Lyso_151 1 0.000000e+00 7.179526e-06 ; 0.372684 -7.179526e-06 4.313562e-03 6.202407e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1166 1192 - CD_Lyso_148 C_Lyso_151 1 0.000000e+00 8.924287e-06 ; 0.379502 -8.924287e-06 9.004250e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1193 - CD_Lyso_148 N_Lyso_152 1 0.000000e+00 3.951595e-06 ; 0.354594 -3.951595e-06 8.193975e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1166 1195 - CD_Lyso_148 CA_Lyso_152 1 6.011870e-03 1.124285e-04 ; 0.515202 8.036797e-02 6.418030e-03 7.567700e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1196 - CD_Lyso_148 CB_Lyso_152 1 0.000000e+00 2.039297e-04 ; 0.492557 -2.039297e-04 1.257438e-02 4.283382e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1197 - CD_Lyso_148 OG1_Lyso_152 1 6.398353e-04 1.104420e-06 ; 0.346347 9.267062e-02 1.348418e-02 2.224432e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1166 1198 - CD_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.363437e-05 ; 0.393145 -1.363437e-05 7.019000e-05 5.565500e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1166 1199 - CD_Lyso_148 N_Lyso_160 1 0.000000e+00 5.658536e-06 ; 0.365364 -5.658536e-06 3.804000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1166 1258 - CD_Lyso_148 CA_Lyso_160 1 1.308508e-02 1.276327e-04 ; 0.462237 3.353748e-01 9.139880e-01 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1259 - CD_Lyso_148 CB_Lyso_160 1 4.507354e-03 1.528328e-05 ; 0.387599 3.323279e-01 8.614074e-01 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1166 1260 - CD_Lyso_148 C_Lyso_160 1 4.382388e-03 1.429232e-05 ; 0.385093 3.359377e-01 9.240460e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1261 - CD_Lyso_148 O_Lyso_160 1 9.222875e-04 6.313605e-07 ; 0.296872 3.368180e-01 9.399993e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1166 1262 - CD_Lyso_148 N_Lyso_161 1 6.254036e-03 3.334483e-05 ; 0.417970 2.932461e-01 4.028678e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1166 1263 - CD_Lyso_148 CA_Lyso_161 1 8.017595e-03 4.768681e-05 ; 0.425656 3.370001e-01 9.433340e-01 2.499100e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1166 1264 - CD_Lyso_148 CB_Lyso_161 1 1.208064e-02 1.117683e-04 ; 0.458182 3.264384e-01 7.681959e-01 2.498025e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1166 1265 - CD_Lyso_148 CG_Lyso_161 1 4.034839e-03 1.205299e-05 ; 0.379500 3.376741e-01 9.557790e-01 2.496675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1266 - CD_Lyso_148 CD1_Lyso_161 1 2.899127e-03 6.206791e-06 ; 0.359005 3.385380e-01 9.719715e-01 1.249050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1267 - CD_Lyso_148 CD2_Lyso_161 1 2.899127e-03 6.206791e-06 ; 0.359005 3.385380e-01 9.719715e-01 1.249050e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1268 - CD_Lyso_148 CE1_Lyso_161 1 1.868073e-03 2.567284e-06 ; 0.333437 3.398237e-01 9.965781e-01 1.251425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1269 - CD_Lyso_148 CE2_Lyso_161 1 1.868073e-03 2.567284e-06 ; 0.333437 3.398237e-01 9.965781e-01 1.251425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1270 - CD_Lyso_148 CZ_Lyso_161 1 1.535720e-03 1.734299e-06 ; 0.322702 3.399698e-01 9.994131e-01 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1271 - CD_Lyso_148 OH_Lyso_161 1 2.041892e-03 3.072936e-06 ; 0.338522 3.391971e-01 9.845080e-01 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1166 1272 - CD_Lyso_148 C_Lyso_161 1 3.127556e-03 1.633340e-05 ; 0.416529 1.497179e-01 2.472084e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1273 - CD_Lyso_148 CB_Lyso_162 1 0.000000e+00 2.786307e-05 ; 0.417272 -2.786307e-05 6.577500e-06 0.000000e+00 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1166 1277 - CD_Lyso_148 CG_Lyso_162 1 0.000000e+00 3.963684e-05 ; 0.429709 -3.963684e-05 4.250000e-08 2.501250e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1166 1278 - CD_Lyso_148 C_Lyso_162 1 0.000000e+00 6.954036e-06 ; 0.371695 -6.954036e-06 7.040450e-04 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1166 1282 - CD_Lyso_148 O1_Lyso_162 1 0.000000e+00 1.907619e-06 ; 0.333714 -1.907619e-06 4.396000e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1166 1283 - CD_Lyso_148 O2_Lyso_162 1 0.000000e+00 1.907619e-06 ; 0.333714 -1.907619e-06 4.396000e-04 0.000000e+00 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1166 1284 - NE_Lyso_148 C_Lyso_148 1 0.000000e+00 1.076887e-05 ; 0.385491 -1.076887e-05 8.501500e-03 8.595825e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1171 - NE_Lyso_148 O_Lyso_148 1 0.000000e+00 4.687012e-07 ; 0.296876 -4.687012e-07 5.980925e-04 1.643190e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1167 1172 - NE_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.726604e-06 ; 0.343797 -2.726604e-06 2.943000e-05 9.561670e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1167 1177 - NE_Lyso_148 CA_Lyso_151 1 0.000000e+00 1.266115e-05 ; 0.390726 -1.266115e-05 1.587750e-05 1.164460e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1167 1189 - NE_Lyso_148 OG1_Lyso_151 1 0.000000e+00 7.131535e-07 ; 0.307443 -7.131535e-07 1.332405e-03 2.202550e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1167 1191 - NE_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.294241e-06 ; 0.349258 -3.294241e-06 7.958675e-04 3.005800e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1167 1192 - NE_Lyso_148 CA_Lyso_160 1 2.983875e-03 1.683594e-05 ; 0.421932 1.322099e-01 1.758765e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1167 1259 - NE_Lyso_148 CB_Lyso_160 1 5.576664e-04 5.981812e-07 ; 0.319946 1.299739e-01 1.683933e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1167 1260 - NE_Lyso_148 C_Lyso_160 1 9.806135e-04 1.935905e-06 ; 0.354186 1.241800e-01 1.504512e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1261 - NE_Lyso_148 O_Lyso_160 1 2.097117e-04 7.418714e-08 ; 0.265940 1.482030e-01 2.400324e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1167 1262 - NE_Lyso_148 CA_Lyso_161 1 3.039262e-03 1.166080e-05 ; 0.395664 1.980377e-01 6.325946e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1167 1264 - NE_Lyso_148 CG_Lyso_161 1 3.427257e-03 1.217627e-05 ; 0.390626 2.411676e-01 1.463384e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1266 - NE_Lyso_148 CD1_Lyso_161 1 2.660477e-03 5.915223e-06 ; 0.361273 2.991493e-01 4.518718e-01 9.757250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1267 - NE_Lyso_148 CD2_Lyso_161 1 2.660477e-03 5.915223e-06 ; 0.361273 2.991493e-01 4.518718e-01 9.757250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1268 - NE_Lyso_148 CE1_Lyso_161 1 1.250389e-03 1.200070e-06 ; 0.314070 3.257046e-01 7.573126e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1269 - NE_Lyso_148 CE2_Lyso_161 1 1.250389e-03 1.200070e-06 ; 0.314070 3.257046e-01 7.573126e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1270 - NE_Lyso_148 CZ_Lyso_161 1 1.484638e-03 1.627482e-06 ; 0.321107 3.385829e-01 9.728194e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1271 - NE_Lyso_148 OH_Lyso_161 1 1.111908e-03 9.308774e-07 ; 0.306999 3.320357e-01 8.565282e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1167 1272 - NE_Lyso_148 C_Lyso_161 1 0.000000e+00 1.619041e-06 ; 0.329184 -1.619041e-06 8.271225e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1273 - NE_Lyso_148 O_Lyso_161 1 0.000000e+00 6.740602e-07 ; 0.306002 -6.740602e-07 9.275250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1167 1274 - NE_Lyso_148 N_Lyso_162 1 0.000000e+00 1.182190e-06 ; 0.320669 -1.182190e-06 1.324200e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1167 1275 - NE_Lyso_148 CA_Lyso_162 1 0.000000e+00 1.043146e-05 ; 0.384470 -1.043146e-05 1.111600e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1167 1276 - NE_Lyso_148 C_Lyso_162 1 0.000000e+00 2.386236e-06 ; 0.339998 -2.386236e-06 2.863750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1167 1282 - NE_Lyso_148 O1_Lyso_162 1 0.000000e+00 6.202625e-07 ; 0.303889 -6.202625e-07 2.605250e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1167 1283 - NE_Lyso_148 O2_Lyso_162 1 0.000000e+00 6.202625e-07 ; 0.303889 -6.202625e-07 2.605250e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1167 1284 - CZ_Lyso_148 CB_Lyso_151 1 0.000000e+00 9.933041e-06 ; 0.382904 -9.933041e-06 1.513150e-04 8.315510e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1168 1190 - CZ_Lyso_148 OG1_Lyso_151 1 0.000000e+00 2.578642e-06 ; 0.342202 -2.578642e-06 1.082500e-06 4.433762e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1168 1191 - CZ_Lyso_148 CG2_Lyso_151 1 0.000000e+00 6.584215e-06 ; 0.370006 -6.584215e-06 5.220000e-06 7.492142e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1168 1192 - CZ_Lyso_148 CA_Lyso_160 1 2.438300e-03 1.201016e-05 ; 0.412487 1.237558e-01 1.492151e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1168 1259 - CZ_Lyso_148 CB_Lyso_160 1 6.032776e-04 7.513972e-07 ; 0.328014 1.210890e-01 1.416746e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1168 1260 - CZ_Lyso_148 C_Lyso_160 1 1.147014e-03 2.472272e-06 ; 0.359408 1.330397e-01 1.787376e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1261 - CZ_Lyso_148 O_Lyso_160 1 4.681657e-04 3.777891e-07 ; 0.305123 1.450407e-01 2.257170e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1168 1262 - CZ_Lyso_148 N_Lyso_161 1 1.220053e-03 4.063890e-06 ; 0.386450 9.157053e-02 7.980087e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1168 1263 - CZ_Lyso_148 CA_Lyso_161 1 1.886849e-03 5.975639e-06 ; 0.383214 1.489464e-01 2.435276e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1168 1264 - CZ_Lyso_148 CB_Lyso_161 1 2.411641e-03 1.444868e-05 ; 0.426173 1.006323e-01 9.517745e-03 5.300000e-07 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1168 1265 - CZ_Lyso_148 CG_Lyso_161 1 1.944244e-03 7.036245e-06 ; 0.391831 1.343076e-01 1.831989e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1266 - CZ_Lyso_148 CD1_Lyso_161 1 1.884801e-03 4.379324e-06 ; 0.363935 2.027982e-01 6.939489e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1267 - CZ_Lyso_148 CD2_Lyso_161 1 1.884801e-03 4.379324e-06 ; 0.363935 2.027982e-01 6.939489e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1268 - CZ_Lyso_148 CE1_Lyso_161 1 3.046528e-03 8.043879e-06 ; 0.371772 2.884596e-01 3.670623e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1269 - CZ_Lyso_148 CE2_Lyso_161 1 3.046528e-03 8.043879e-06 ; 0.371772 2.884596e-01 3.670623e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1270 - CZ_Lyso_148 CZ_Lyso_161 1 4.915145e-03 2.093819e-05 ; 0.402625 2.884520e-01 3.670084e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1271 - CZ_Lyso_148 OH_Lyso_161 1 2.973822e-03 8.863987e-06 ; 0.379361 2.494255e-01 1.718291e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1168 1272 - CZ_Lyso_148 O_Lyso_161 1 0.000000e+00 9.722654e-07 ; 0.315487 -9.722654e-07 4.208275e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1168 1274 - CZ_Lyso_148 N_Lyso_162 1 0.000000e+00 1.631869e-06 ; 0.329400 -1.631869e-06 7.818925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1168 1275 - CZ_Lyso_148 CA_Lyso_162 1 0.000000e+00 1.356324e-05 ; 0.392974 -1.356324e-05 1.037990e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1168 1276 - CZ_Lyso_148 CB_Lyso_162 1 0.000000e+00 9.503212e-06 ; 0.381495 -9.503212e-06 4.920500e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1168 1277 - CZ_Lyso_148 C_Lyso_162 1 0.000000e+00 2.917094e-06 ; 0.345737 -2.917094e-06 5.980500e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1168 1282 - CZ_Lyso_148 O1_Lyso_162 1 0.000000e+00 8.321258e-07 ; 0.311422 -8.321258e-07 2.695925e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1168 1283 - CZ_Lyso_148 O2_Lyso_162 1 0.000000e+00 8.321258e-07 ; 0.311422 -8.321258e-07 2.695925e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1168 1284 -NH1_Lyso_148 N_Lyso_160 1 0.000000e+00 1.710281e-06 ; 0.330691 -1.710281e-06 2.452500e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1169 1258 -NH1_Lyso_148 CA_Lyso_160 1 2.285872e-03 1.103982e-05 ; 0.411136 1.183265e-01 1.342649e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1169 1259 -NH1_Lyso_148 CB_Lyso_160 1 6.873727e-04 1.043870e-06 ; 0.339033 1.131562e-01 1.214224e-02 1.436500e-05 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1169 1260 -NH1_Lyso_148 C_Lyso_160 1 6.167710e-04 7.825605e-07 ; 0.329028 1.215262e-01 1.428841e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1261 -NH1_Lyso_148 O_Lyso_160 1 2.055786e-04 8.181604e-08 ; 0.271213 1.291390e-01 1.656817e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1169 1262 -NH1_Lyso_148 N_Lyso_161 1 4.310726e-04 5.824438e-07 ; 0.332494 7.976031e-02 6.342640e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1169 1263 -NH1_Lyso_148 CA_Lyso_161 1 8.133588e-04 1.234496e-06 ; 0.339001 1.339722e-01 1.820080e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1169 1264 -NH1_Lyso_148 CB_Lyso_161 1 1.185415e-03 3.512376e-06 ; 0.378985 1.000184e-01 9.404820e-03 5.328250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1169 1265 -NH1_Lyso_148 CG_Lyso_161 1 3.754126e-04 3.253794e-07 ; 0.308778 1.082848e-01 1.104486e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1266 -NH1_Lyso_148 CD1_Lyso_161 1 3.447578e-04 2.374258e-07 ; 0.297168 1.251527e-01 1.533240e-02 4.588750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1267 -NH1_Lyso_148 CD2_Lyso_161 1 3.447578e-04 2.374258e-07 ; 0.297168 1.251527e-01 1.533240e-02 4.588750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1268 -NH1_Lyso_148 CE1_Lyso_161 1 7.229606e-04 6.836438e-07 ; 0.313294 1.911346e-01 5.531319e-02 3.777500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1269 -NH1_Lyso_148 CE2_Lyso_161 1 7.229606e-04 6.836438e-07 ; 0.313294 1.911346e-01 5.531319e-02 3.777500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1270 -NH1_Lyso_148 CZ_Lyso_161 1 6.532025e-04 6.943142e-07 ; 0.319461 1.536313e-01 2.667547e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1271 -NH1_Lyso_148 OH_Lyso_161 1 5.745237e-04 5.268246e-07 ; 0.311692 1.566354e-01 2.828015e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1169 1272 -NH1_Lyso_148 O_Lyso_161 1 0.000000e+00 5.387567e-07 ; 0.300342 -5.387567e-07 5.981375e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1169 1274 -NH1_Lyso_148 CB_Lyso_162 1 0.000000e+00 5.090198e-06 ; 0.362155 -5.090198e-06 1.057200e-04 1.250975e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1169 1277 -NH1_Lyso_148 C_Lyso_162 1 0.000000e+00 1.610244e-06 ; 0.329034 -1.610244e-06 8.596400e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1169 1282 -NH1_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.338755e-07 ; 0.294972 -4.338755e-07 6.214025e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1169 1283 -NH1_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.338755e-07 ; 0.294972 -4.338755e-07 6.214025e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1169 1284 -NH2_Lyso_148 N_Lyso_160 1 0.000000e+00 1.710281e-06 ; 0.330691 -1.710281e-06 2.452500e-06 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1170 1258 -NH2_Lyso_148 CA_Lyso_160 1 2.285872e-03 1.103982e-05 ; 0.411136 1.183265e-01 1.342649e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1170 1259 -NH2_Lyso_148 CB_Lyso_160 1 6.873727e-04 1.043870e-06 ; 0.339033 1.131562e-01 1.214224e-02 1.436500e-05 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1170 1260 -NH2_Lyso_148 C_Lyso_160 1 6.167710e-04 7.825605e-07 ; 0.329028 1.215262e-01 1.428841e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1261 -NH2_Lyso_148 O_Lyso_160 1 2.055786e-04 8.181604e-08 ; 0.271213 1.291390e-01 1.656817e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1170 1262 -NH2_Lyso_148 N_Lyso_161 1 4.310726e-04 5.824438e-07 ; 0.332494 7.976031e-02 6.342640e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1170 1263 -NH2_Lyso_148 CA_Lyso_161 1 8.133588e-04 1.234496e-06 ; 0.339001 1.339722e-01 1.820080e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1170 1264 -NH2_Lyso_148 CB_Lyso_161 1 1.185415e-03 3.512376e-06 ; 0.378985 1.000184e-01 9.404820e-03 5.328250e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1170 1265 -NH2_Lyso_148 CG_Lyso_161 1 3.754126e-04 3.253794e-07 ; 0.308778 1.082848e-01 1.104486e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1266 -NH2_Lyso_148 CD1_Lyso_161 1 3.447578e-04 2.374258e-07 ; 0.297168 1.251527e-01 1.533240e-02 4.588750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1267 -NH2_Lyso_148 CD2_Lyso_161 1 3.447578e-04 2.374258e-07 ; 0.297168 1.251527e-01 1.533240e-02 4.588750e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1268 -NH2_Lyso_148 CE1_Lyso_161 1 7.229606e-04 6.836438e-07 ; 0.313294 1.911346e-01 5.531319e-02 3.777500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1269 -NH2_Lyso_148 CE2_Lyso_161 1 7.229606e-04 6.836438e-07 ; 0.313294 1.911346e-01 5.531319e-02 3.777500e-06 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1270 -NH2_Lyso_148 CZ_Lyso_161 1 6.532025e-04 6.943142e-07 ; 0.319461 1.536313e-01 2.667547e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1271 -NH2_Lyso_148 OH_Lyso_161 1 5.745237e-04 5.268246e-07 ; 0.311692 1.566354e-01 2.828015e-02 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1170 1272 -NH2_Lyso_148 O_Lyso_161 1 0.000000e+00 5.387567e-07 ; 0.300342 -5.387567e-07 5.981375e-04 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1170 1274 -NH2_Lyso_148 CB_Lyso_162 1 0.000000e+00 5.090198e-06 ; 0.362155 -5.090198e-06 1.057200e-04 1.250975e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1170 1277 -NH2_Lyso_148 C_Lyso_162 1 0.000000e+00 1.610244e-06 ; 0.329034 -1.610244e-06 8.596400e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1170 1282 -NH2_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.338755e-07 ; 0.294972 -4.338755e-07 6.214025e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1170 1283 -NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.338755e-07 ; 0.294972 -4.338755e-07 6.214025e-04 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1170 1284 - C_Lyso_148 CG1_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.649168e-01 9.834589e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1176 - C_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.000252e-05 ; 0.405904 -2.000252e-05 9.999954e-01 9.950825e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1177 - C_Lyso_148 O_Lyso_149 1 0.000000e+00 3.597692e-06 ; 0.351832 -3.597692e-06 1.000000e+00 9.628286e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1171 1179 - C_Lyso_148 N_Lyso_150 1 0.000000e+00 8.524351e-07 ; 0.312048 -8.524351e-07 1.000000e+00 9.835197e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1171 1180 - C_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.405654e-06 ; 0.357822 -4.405654e-06 9.999911e-01 8.721253e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1181 - C_Lyso_148 CB_Lyso_150 1 0.000000e+00 1.821429e-05 ; 0.402749 -1.821429e-05 9.117529e-01 3.380029e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1182 - C_Lyso_148 CG2_Lyso_150 1 0.000000e+00 5.755225e-06 ; 0.365880 -5.755225e-06 1.314700e-04 1.214778e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1184 - C_Lyso_148 C_Lyso_150 1 3.620911e-03 1.696549e-05 ; 0.409064 1.932010e-01 9.813656e-01 2.292157e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1186 - C_Lyso_148 N_Lyso_151 1 2.364929e-03 4.112440e-06 ; 0.346774 3.399982e-01 9.999644e-01 9.151400e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1171 1188 - C_Lyso_148 CA_Lyso_151 1 6.040826e-03 2.798905e-05 ; 0.408302 3.259451e-01 1.000000e+00 1.767610e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1189 - C_Lyso_148 CB_Lyso_151 1 4.606369e-03 1.640283e-05 ; 0.390775 3.233991e-01 9.999959e-01 1.857317e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1190 - C_Lyso_148 OG1_Lyso_151 1 1.467613e-03 2.099297e-06 ; 0.335668 2.565010e-01 1.971736e-01 1.170217e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1171 1191 - C_Lyso_148 CG2_Lyso_151 1 4.341642e-03 3.889114e-05 ; 0.455721 1.211706e-01 2.104922e-02 1.995020e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1192 - C_Lyso_148 C_Lyso_151 1 7.842193e-03 4.825965e-05 ; 0.428080 3.185891e-01 6.594541e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1193 - C_Lyso_148 N_Lyso_152 1 3.264652e-03 7.837380e-06 ; 0.365922 3.399719e-01 9.994539e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1171 1195 - C_Lyso_148 CA_Lyso_152 1 1.063171e-02 8.311609e-05 ; 0.445499 3.399863e-01 9.997336e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1196 - C_Lyso_148 CB_Lyso_152 1 5.873886e-03 2.536951e-05 ; 0.403550 3.400000e-01 9.999991e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1197 - C_Lyso_148 OG1_Lyso_152 1 2.007460e-03 2.963806e-06 ; 0.337443 3.399258e-01 9.985584e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1171 1198 - C_Lyso_148 CG2_Lyso_152 1 3.556175e-03 1.927455e-05 ; 0.419115 1.640296e-01 3.265321e-02 2.501700e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1199 - C_Lyso_148 CA_Lyso_160 1 1.550542e-02 2.053998e-04 ; 0.486429 2.926222e-01 3.980097e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1259 - C_Lyso_148 CB_Lyso_160 1 3.422364e-03 8.680863e-06 ; 0.369294 3.373103e-01 9.490420e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1171 1260 - C_Lyso_148 C_Lyso_160 1 0.000000e+00 3.489301e-06 ; 0.350936 -3.489301e-06 1.394675e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1261 - C_Lyso_148 O_Lyso_160 1 0.000000e+00 9.118720e-07 ; 0.313806 -9.118720e-07 6.820275e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1171 1262 - C_Lyso_148 CA_Lyso_161 1 0.000000e+00 1.447207e-05 ; 0.395103 -1.447207e-05 6.550275e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1171 1264 - C_Lyso_148 CB_Lyso_161 1 0.000000e+00 9.561771e-06 ; 0.381691 -9.561771e-06 4.628750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1171 1265 - C_Lyso_148 CG_Lyso_161 1 0.000000e+00 3.402679e-06 ; 0.350202 -3.402679e-06 1.738550e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1266 - C_Lyso_148 CD1_Lyso_161 1 4.791537e-03 2.311829e-05 ; 0.411068 2.482757e-01 1.680297e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1267 - C_Lyso_148 CD2_Lyso_161 1 4.791537e-03 2.311829e-05 ; 0.411068 2.482757e-01 1.680297e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1268 - C_Lyso_148 CE1_Lyso_161 1 2.451243e-03 5.006908e-06 ; 0.356203 3.000152e-01 4.595445e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1269 - C_Lyso_148 CE2_Lyso_161 1 2.451243e-03 5.006908e-06 ; 0.356203 3.000152e-01 4.595445e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1270 - C_Lyso_148 CZ_Lyso_161 1 5.370344e-03 2.220355e-05 ; 0.400624 3.247294e-01 7.430872e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1171 1271 - C_Lyso_148 OH_Lyso_161 1 2.624034e-03 5.432973e-06 ; 0.357008 3.168409e-01 6.374131e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1171 1272 - O_Lyso_148 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1172 - O_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.996015e-05 ; 0.419803 -2.996015e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1175 - O_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.517430e-06 ; 0.351171 -3.517430e-06 2.002122e-03 3.141617e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1172 1176 - O_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.827474e-01 3.810734e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1172 1177 - O_Lyso_148 C_Lyso_149 1 0.000000e+00 6.010792e-07 ; 0.303094 -6.010792e-07 9.999918e-01 9.958133e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1178 - O_Lyso_148 O_Lyso_149 1 0.000000e+00 1.746370e-06 ; 0.331267 -1.746370e-06 9.999919e-01 9.545029e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1172 1179 - O_Lyso_148 N_Lyso_150 1 0.000000e+00 2.046837e-06 ; 0.335679 -2.046837e-06 9.998875e-01 7.976348e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1172 1180 - O_Lyso_148 CA_Lyso_150 1 0.000000e+00 5.370225e-06 ; 0.363775 -5.370225e-06 9.989814e-01 6.217628e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1181 - O_Lyso_148 CB_Lyso_150 1 0.000000e+00 6.761198e-05 ; 0.449264 -6.761198e-05 2.470633e-02 3.628294e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1182 - O_Lyso_148 C_Lyso_150 1 2.005802e-03 4.686541e-06 ; 0.364273 2.146168e-01 9.143570e-01 1.408225e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1186 - O_Lyso_148 O_Lyso_150 1 2.707887e-03 1.755175e-05 ; 0.431799 1.044433e-01 3.905056e-01 5.123904e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1172 1187 - O_Lyso_148 N_Lyso_151 1 8.180383e-04 5.088683e-07 ; 0.292172 3.287623e-01 9.992241e-01 1.672085e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1172 1188 - O_Lyso_148 CA_Lyso_151 1 1.551934e-03 2.129126e-06 ; 0.333340 2.828037e-01 9.999987e-01 4.089927e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1189 - O_Lyso_148 CB_Lyso_151 1 1.301396e-03 1.479978e-06 ; 0.323078 2.860906e-01 9.999986e-01 3.836700e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1190 - O_Lyso_148 OG1_Lyso_151 1 4.237078e-04 2.066512e-07 ; 0.280562 2.171876e-01 1.783941e-01 2.613525e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1172 1191 - O_Lyso_148 CG2_Lyso_151 1 4.059244e-03 1.787452e-05 ; 0.404854 2.304602e-01 2.668563e-01 3.020200e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1172 1192 - O_Lyso_148 C_Lyso_151 1 1.967680e-03 2.847707e-06 ; 0.336323 3.399020e-01 9.980964e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1193 - O_Lyso_148 O_Lyso_151 1 8.100854e-03 5.486234e-05 ; 0.434968 2.990387e-01 4.509006e-01 9.857325e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1172 1194 - O_Lyso_148 N_Lyso_152 1 4.051996e-04 1.207257e-07 ; 0.258437 3.399996e-01 9.999928e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1172 1195 - O_Lyso_148 CA_Lyso_152 1 2.064857e-03 3.135028e-06 ; 0.339020 3.399998e-01 9.999970e-01 8.270000e-06 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1196 - O_Lyso_148 CB_Lyso_152 1 1.086623e-03 8.681978e-07 ; 0.304619 3.400000e-01 9.999995e-01 2.130375e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1197 - O_Lyso_148 OG1_Lyso_152 1 2.737996e-04 5.512313e-08 ; 0.242094 3.399945e-01 9.998928e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1172 1198 - O_Lyso_148 CG2_Lyso_152 1 1.613752e-03 2.550300e-06 ; 0.341292 2.552833e-01 1.925597e-01 4.959925e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1172 1199 - O_Lyso_148 C_Lyso_152 1 0.000000e+00 1.176492e-06 ; 0.320540 -1.176492e-06 8.222250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1200 - O_Lyso_148 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1201 - O_Lyso_148 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1206 - O_Lyso_148 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1217 - O_Lyso_148 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1224 - O_Lyso_148 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1228 - O_Lyso_148 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1235 - O_Lyso_148 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1249 - O_Lyso_148 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1172 1254 - O_Lyso_148 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1172 1255 - O_Lyso_148 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1172 1257 - O_Lyso_148 CA_Lyso_160 1 8.304294e-03 5.741127e-05 ; 0.436465 3.002951e-01 4.620527e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1259 - O_Lyso_148 CB_Lyso_160 1 1.094390e-03 8.865028e-07 ; 0.305317 3.377570e-01 9.573221e-01 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1172 1260 - O_Lyso_148 C_Lyso_160 1 0.000000e+00 9.351971e-07 ; 0.314467 -9.351971e-07 5.659950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1261 - O_Lyso_148 O_Lyso_160 1 1.445698e-03 4.066237e-06 ; 0.375710 1.284997e-01 1.636348e-02 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1172 1262 - O_Lyso_148 CA_Lyso_161 1 0.000000e+00 4.796669e-06 ; 0.360367 -4.796669e-06 4.831325e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1172 1264 - O_Lyso_148 CB_Lyso_161 1 0.000000e+00 2.990388e-06 ; 0.346453 -2.990388e-06 5.497750e-05 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1172 1265 - O_Lyso_148 CG_Lyso_161 1 0.000000e+00 1.178284e-06 ; 0.320581 -1.178284e-06 8.105250e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1266 - O_Lyso_148 CD1_Lyso_161 1 2.147108e-03 5.080493e-06 ; 0.365041 2.268516e-01 1.107795e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1267 - O_Lyso_148 CD2_Lyso_161 1 2.147108e-03 5.080493e-06 ; 0.365041 2.268516e-01 1.107795e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1268 - O_Lyso_148 CE1_Lyso_161 1 1.748068e-03 2.585340e-06 ; 0.337541 2.954873e-01 4.208131e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1269 - O_Lyso_148 CE2_Lyso_161 1 1.748068e-03 2.585340e-06 ; 0.337541 2.954873e-01 4.208131e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1270 - O_Lyso_148 CZ_Lyso_161 1 2.746262e-03 8.883930e-06 ; 0.384572 2.122359e-01 8.337382e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1172 1271 - O_Lyso_148 OH_Lyso_161 1 1.220779e-03 2.142291e-06 ; 0.347302 1.739143e-01 3.957334e-02 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1172 1272 - O_Lyso_148 O_Lyso_161 1 0.000000e+00 6.707974e-06 ; 0.370581 -6.707974e-06 3.800000e-07 0.000000e+00 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1172 1274 - O_Lyso_148 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1172 1283 - O_Lyso_148 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1172 1284 - N_Lyso_149 CA_Lyso_150 1 0.000000e+00 3.236899e-06 ; 0.348747 -3.236899e-06 9.999968e-01 9.999550e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1181 - N_Lyso_149 CB_Lyso_150 1 2.601850e-03 2.265254e-05 ; 0.453565 7.471153e-02 9.735424e-01 2.277269e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1182 - N_Lyso_149 CG1_Lyso_150 1 0.000000e+00 3.854259e-06 ; 0.353858 -3.854259e-06 2.161425e-04 1.115815e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1173 1183 - N_Lyso_149 CG2_Lyso_150 1 0.000000e+00 3.501494e-06 ; 0.351038 -3.501494e-06 1.646000e-05 4.400026e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1173 1184 - N_Lyso_149 C_Lyso_150 1 3.004015e-03 1.492714e-05 ; 0.413091 1.511358e-01 3.934350e-01 2.082224e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1173 1186 - N_Lyso_149 N_Lyso_151 1 4.196024e-03 1.392427e-05 ; 0.386209 3.161137e-01 6.284624e-01 4.862500e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1173 1188 - N_Lyso_149 CA_Lyso_151 1 1.325350e-02 1.422021e-04 ; 0.469637 3.088129e-01 5.452857e-01 8.000000e-08 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1189 - N_Lyso_149 CB_Lyso_151 1 1.223913e-02 1.325699e-04 ; 0.470380 2.824853e-01 3.268038e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1190 - N_Lyso_149 OG1_Lyso_151 1 0.000000e+00 7.023785e-07 ; 0.307054 -7.023785e-07 9.059075e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1173 1191 - N_Lyso_149 N_Lyso_152 1 2.048230e-03 8.170129e-06 ; 0.398237 1.283715e-01 1.632273e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1173 1195 - N_Lyso_149 CA_Lyso_152 1 1.176428e-02 1.359723e-04 ; 0.475497 2.544605e-01 1.895034e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1196 - N_Lyso_149 CB_Lyso_152 1 9.378898e-03 6.476508e-05 ; 0.436380 3.395492e-01 9.912724e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1173 1197 - N_Lyso_149 OG1_Lyso_152 1 3.053520e-03 7.940927e-06 ; 0.370833 2.935421e-01 4.051928e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1173 1198 - N_Lyso_149 CG2_Lyso_152 1 0.000000e+00 3.005233e-06 ; 0.346596 -3.005233e-06 7.146750e-04 2.530000e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1173 1199 - N_Lyso_149 CB_Lyso_160 1 2.407578e-03 1.728772e-05 ; 0.439231 8.382299e-02 6.864035e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1173 1260 - N_Lyso_149 CE1_Lyso_161 1 3.232315e-03 9.425023e-06 ; 0.377974 2.771310e-01 2.944894e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1173 1269 - N_Lyso_149 CE2_Lyso_161 1 3.232315e-03 9.425023e-06 ; 0.377974 2.771310e-01 2.944894e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1173 1270 - N_Lyso_149 CZ_Lyso_161 1 4.590600e-03 1.894152e-05 ; 0.400489 2.781405e-01 3.003274e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1173 1271 - N_Lyso_149 OH_Lyso_161 1 1.871816e-03 2.770246e-06 ; 0.337579 3.161899e-01 6.293948e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1173 1272 - CA_Lyso_149 CB_Lyso_150 1 0.000000e+00 8.857367e-05 ; 0.459489 -8.857367e-05 1.000000e+00 9.999929e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1182 - CA_Lyso_149 CG1_Lyso_150 1 0.000000e+00 8.116413e-05 ; 0.456156 -8.116413e-05 9.748438e-01 8.749396e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1174 1183 - CA_Lyso_149 CG2_Lyso_150 1 0.000000e+00 2.795652e-04 ; 0.505677 -2.795652e-04 4.627978e-02 4.812630e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1174 1184 - CA_Lyso_149 CD_Lyso_150 1 0.000000e+00 4.080138e-05 ; 0.430748 -4.080138e-05 2.345724e-01 2.892723e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1174 1185 - CA_Lyso_149 C_Lyso_150 1 0.000000e+00 9.747072e-06 ; 0.382302 -9.747072e-06 9.999989e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1186 - CA_Lyso_149 O_Lyso_150 1 0.000000e+00 3.894425e-05 ; 0.429079 -3.894425e-05 1.884423e-01 7.963608e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1174 1187 - CA_Lyso_149 N_Lyso_151 1 0.000000e+00 2.911305e-06 ; 0.345680 -2.911305e-06 9.999948e-01 5.375542e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1174 1188 - CA_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.040440e-05 ; 0.406578 -2.040440e-05 1.000000e+00 5.162110e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1189 - CA_Lyso_149 CB_Lyso_151 1 8.259663e-03 1.908544e-04 ; 0.533691 8.936400e-02 9.848794e-01 1.732615e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1190 - CA_Lyso_149 OG1_Lyso_151 1 0.000000e+00 2.672619e-06 ; 0.343224 -2.672619e-06 3.402052e-03 3.707529e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1174 1191 - CA_Lyso_149 C_Lyso_151 1 1.199311e-02 1.601844e-04 ; 0.487096 2.244829e-01 8.132463e-01 1.033853e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1193 - CA_Lyso_149 N_Lyso_152 1 6.036711e-03 2.679551e-05 ; 0.405394 3.399998e-01 9.999957e-01 4.170800e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1174 1195 - CA_Lyso_149 CA_Lyso_152 1 9.424718e-03 7.762793e-05 ; 0.449392 2.860611e-01 9.999924e-01 3.838880e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1196 - CA_Lyso_149 CB_Lyso_152 1 3.707229e-03 1.250556e-05 ; 0.387266 2.747486e-01 1.000000e+00 4.783457e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1197 - CA_Lyso_149 OG1_Lyso_152 1 1.651638e-03 2.180760e-06 ; 0.331219 3.127243e-01 9.994779e-01 2.284597e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1174 1198 - CA_Lyso_149 CG2_Lyso_152 1 1.714219e-02 2.370697e-04 ; 0.489931 3.098822e-01 9.636261e-01 2.327805e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1174 1199 - CA_Lyso_149 C_Lyso_152 1 1.750508e-02 2.540055e-04 ; 0.493871 3.015957e-01 4.738869e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1200 - CA_Lyso_149 N_Lyso_153 1 1.239332e-02 1.148352e-04 ; 0.458298 3.343802e-01 8.964798e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1174 1202 - CA_Lyso_149 CA_Lyso_153 1 3.745447e-02 1.047947e-03 ; 0.550984 3.346634e-01 9.014299e-01 4.465750e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1203 - CA_Lyso_149 CB_Lyso_153 1 2.224778e-02 3.896003e-04 ; 0.509591 3.176101e-01 6.470182e-01 6.740250e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1174 1204 - CA_Lyso_149 CB_Lyso_160 1 1.405549e-02 2.869437e-04 ; 0.522787 1.721217e-01 3.821762e-02 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1174 1260 - CA_Lyso_149 CA_Lyso_161 1 0.000000e+00 1.126083e-04 ; 0.468775 -1.126083e-04 1.169000e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1174 1264 - CA_Lyso_149 CG_Lyso_161 1 0.000000e+00 1.963544e-05 ; 0.405278 -1.963544e-05 4.790250e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1266 - CA_Lyso_149 CD1_Lyso_161 1 9.065721e-03 1.157293e-04 ; 0.483437 1.775422e-01 4.246587e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1267 - CA_Lyso_149 CD2_Lyso_161 1 9.065721e-03 1.157293e-04 ; 0.483437 1.775422e-01 4.246587e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1268 - CA_Lyso_149 CE1_Lyso_161 1 7.419583e-03 4.656433e-05 ; 0.429483 2.955600e-01 4.214084e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1269 - CA_Lyso_149 CE2_Lyso_161 1 7.419583e-03 4.656433e-05 ; 0.429483 2.955600e-01 4.214084e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1270 - CA_Lyso_149 CZ_Lyso_161 1 1.305814e-02 1.315639e-04 ; 0.464739 3.240158e-01 7.328462e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1174 1271 - CA_Lyso_149 OH_Lyso_161 1 5.155587e-03 1.989762e-05 ; 0.396053 3.339605e-01 8.891938e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1174 1272 - CB_Lyso_149 CA_Lyso_150 1 0.000000e+00 5.007919e-05 ; 0.438165 -5.007919e-05 1.000000e+00 9.999736e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1175 1181 - CB_Lyso_149 CB_Lyso_150 1 0.000000e+00 3.491044e-05 ; 0.425187 -3.491044e-05 1.000000e+00 9.991172e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1175 1182 - CB_Lyso_149 CG1_Lyso_150 1 0.000000e+00 2.104948e-05 ; 0.407634 -2.104948e-05 9.508146e-01 4.410875e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1175 1183 - CB_Lyso_149 CG2_Lyso_150 1 0.000000e+00 1.836189e-05 ; 0.403020 -1.836189e-05 1.582007e-03 1.256074e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1175 1184 - CB_Lyso_149 CD_Lyso_150 1 4.090162e-03 4.165835e-05 ; 0.465579 1.003966e-01 2.376272e-01 3.373219e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1175 1185 - CB_Lyso_149 C_Lyso_150 1 0.000000e+00 5.035751e-05 ; 0.438368 -5.035751e-05 7.671232e-01 9.031408e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1186 - CB_Lyso_149 N_Lyso_151 1 0.000000e+00 7.050226e-06 ; 0.372120 -7.050226e-06 9.705050e-04 1.765850e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1175 1188 - CB_Lyso_149 CA_Lyso_151 1 0.000000e+00 7.699062e-05 ; 0.454154 -7.699062e-05 2.775300e-04 3.450658e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1175 1189 - CB_Lyso_149 N_Lyso_152 1 0.000000e+00 1.117510e-05 ; 0.386682 -1.117510e-05 1.140925e-04 2.641672e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1175 1195 - CB_Lyso_149 CA_Lyso_152 1 2.610827e-02 8.179176e-04 ; 0.561464 2.083468e-01 6.471760e-01 1.125976e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1175 1196 - CB_Lyso_149 CB_Lyso_152 1 1.477444e-02 2.228970e-04 ; 0.497087 2.448263e-01 9.996985e-01 8.556680e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1175 1197 - CB_Lyso_149 OG1_Lyso_152 1 3.962948e-03 2.150146e-05 ; 0.419187 1.826033e-01 1.419871e-01 4.075300e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1175 1198 - CB_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.396993e-05 ; 0.461759 -9.396993e-05 9.382290e-03 7.081900e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1175 1199 - CB_Lyso_149 CB_Lyso_153 1 1.132020e-02 2.307908e-04 ; 0.522670 1.388128e-01 3.931574e-02 2.644167e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1175 1204 - CB_Lyso_149 CD1_Lyso_161 1 0.000000e+00 1.601165e-05 ; 0.398446 -1.601165e-05 3.003050e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1267 - CB_Lyso_149 CD2_Lyso_161 1 0.000000e+00 1.601165e-05 ; 0.398446 -1.601165e-05 3.003050e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1268 - CB_Lyso_149 CE1_Lyso_161 1 1.080510e-02 1.193921e-04 ; 0.471945 2.444682e-01 1.560384e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1269 - CB_Lyso_149 CE2_Lyso_161 1 1.080510e-02 1.193921e-04 ; 0.471945 2.444682e-01 1.560384e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1270 - CB_Lyso_149 CZ_Lyso_161 1 1.446823e-02 1.887033e-04 ; 0.485170 2.773266e-01 2.956116e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1175 1271 - CB_Lyso_149 OH_Lyso_161 1 6.463003e-03 3.171860e-05 ; 0.412237 3.292264e-01 8.109929e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1175 1272 -CG1_Lyso_149 O_Lyso_149 1 0.000000e+00 2.763128e-06 ; 0.344178 -2.763128e-06 9.998650e-01 9.185471e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1176 1179 -CG1_Lyso_149 N_Lyso_150 1 0.000000e+00 5.383661e-06 ; 0.363851 -5.383661e-06 9.999091e-01 9.875088e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1176 1180 -CG1_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.720303e-05 ; 0.416439 -2.720303e-05 9.964694e-01 7.801087e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1176 1181 -CG1_Lyso_149 CB_Lyso_150 1 0.000000e+00 3.877028e-05 ; 0.428919 -3.877028e-05 8.115903e-01 3.323750e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1176 1182 -CG1_Lyso_149 CG1_Lyso_150 1 3.443101e-03 3.043001e-05 ; 0.454700 9.739518e-02 6.482634e-01 9.755444e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1176 1183 -CG1_Lyso_149 CD_Lyso_150 1 2.478592e-03 1.084642e-05 ; 0.404433 1.416002e-01 2.163957e-01 1.378580e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1176 1185 -CG1_Lyso_149 C_Lyso_150 1 0.000000e+00 6.903520e-06 ; 0.371469 -6.903520e-06 1.555250e-04 4.335720e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1176 1186 -CG1_Lyso_149 CA_Lyso_152 1 0.000000e+00 3.578616e-04 ; 0.516190 -3.578616e-04 5.661470e-03 8.261595e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1176 1196 -CG1_Lyso_149 CB_Lyso_152 1 1.413073e-02 2.247161e-04 ; 0.501470 2.221443e-01 6.308035e-01 8.392290e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1176 1197 -CG1_Lyso_149 OG1_Lyso_152 1 1.361060e-03 5.535917e-06 ; 0.399532 8.365753e-02 2.131028e-02 4.188895e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1176 1198 -CG1_Lyso_149 CG2_Lyso_152 1 0.000000e+00 4.960703e-06 ; 0.361378 -4.960703e-06 9.369475e-04 8.036992e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1176 1199 -CG1_Lyso_149 N_Lyso_153 1 0.000000e+00 4.207518e-06 ; 0.356453 -4.207518e-06 3.940500e-05 3.424925e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1176 1202 -CG1_Lyso_149 CA_Lyso_153 1 1.145800e-02 2.338273e-04 ; 0.522754 1.403662e-01 3.386533e-02 2.209832e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1176 1203 -CG1_Lyso_149 CB_Lyso_153 1 9.837586e-03 1.012543e-04 ; 0.466395 2.389482e-01 3.051733e-01 2.928357e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1176 1204 -CG1_Lyso_149 CD1_Lyso_161 1 0.000000e+00 9.026219e-06 ; 0.379862 -9.026219e-06 3.282500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1176 1267 -CG1_Lyso_149 CD2_Lyso_161 1 0.000000e+00 9.026219e-06 ; 0.379862 -9.026219e-06 3.282500e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1176 1268 -CG1_Lyso_149 CE1_Lyso_161 1 0.000000e+00 4.763438e-06 ; 0.360158 -4.763438e-06 1.276490e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1176 1269 -CG1_Lyso_149 CE2_Lyso_161 1 0.000000e+00 4.763438e-06 ; 0.360158 -4.763438e-06 1.276490e-03 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1176 1270 -CG2_Lyso_149 O_Lyso_149 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.342013e-01 9.665261e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1177 1179 -CG2_Lyso_149 N_Lyso_150 1 0.000000e+00 2.828158e-05 ; 0.417791 -2.828158e-05 9.959196e-01 9.529474e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1177 1180 -CG2_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.389260e-04 ; 0.499101 -2.389260e-04 1.258378e-01 5.967943e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1177 1181 -CG2_Lyso_149 CB_Lyso_150 1 0.000000e+00 1.787508e-05 ; 0.402118 -1.787508e-05 3.696525e-03 1.812777e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1177 1182 -CG2_Lyso_149 CG1_Lyso_150 1 0.000000e+00 1.076857e-05 ; 0.385490 -1.076857e-05 3.517515e-03 6.566954e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1177 1183 -CG2_Lyso_149 CD_Lyso_150 1 0.000000e+00 6.867774e-06 ; 0.371308 -6.867774e-06 2.700975e-03 1.553510e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1177 1185 -CG2_Lyso_149 CA_Lyso_152 1 0.000000e+00 2.725403e-05 ; 0.416504 -2.725403e-05 2.253775e-04 9.306995e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1177 1196 -CG2_Lyso_149 CB_Lyso_152 1 1.427748e-02 2.484454e-04 ; 0.509053 2.051219e-01 3.989182e-01 7.389667e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1177 1197 -CG2_Lyso_149 OG1_Lyso_152 1 1.654494e-03 7.556456e-06 ; 0.407326 9.056331e-02 1.884255e-02 3.238400e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1177 1198 -CG2_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.847927e-06 ; 0.382630 -9.847927e-06 3.029050e-04 5.884037e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1177 1199 -CG2_Lyso_149 CA_Lyso_153 1 0.000000e+00 4.303163e-05 ; 0.432662 -4.303163e-05 8.350000e-06 1.800655e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1177 1203 -CG2_Lyso_149 CB_Lyso_153 1 0.000000e+00 1.377458e-05 ; 0.393480 -1.377458e-05 5.523500e-05 2.966490e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1177 1204 -CG2_Lyso_149 CE1_Lyso_161 1 4.463779e-03 1.883861e-05 ; 0.401998 2.644213e-01 2.300045e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1177 1269 -CG2_Lyso_149 CE2_Lyso_161 1 4.463779e-03 1.883861e-05 ; 0.401998 2.644213e-01 2.300045e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1177 1270 -CG2_Lyso_149 CZ_Lyso_161 1 5.549367e-03 2.398315e-05 ; 0.403593 3.210116e-01 6.912614e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1177 1271 -CG2_Lyso_149 OH_Lyso_161 1 9.871253e-04 7.266745e-07 ; 0.300489 3.352314e-01 9.114419e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1177 1272 - C_Lyso_149 CG1_Lyso_150 1 0.000000e+00 1.998864e-05 ; 0.405881 -1.998864e-05 9.999977e-01 9.995464e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1178 1183 - C_Lyso_149 CG2_Lyso_150 1 0.000000e+00 8.399510e-05 ; 0.457461 -8.399510e-05 9.719445e-01 9.761308e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1178 1184 - C_Lyso_149 CD_Lyso_150 1 0.000000e+00 5.940773e-06 ; 0.366849 -5.940773e-06 2.883287e-01 3.306087e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1178 1185 - C_Lyso_149 O_Lyso_150 1 0.000000e+00 3.387046e-06 ; 0.350067 -3.387046e-06 9.999869e-01 9.545906e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1178 1187 - C_Lyso_149 N_Lyso_151 1 0.000000e+00 6.906418e-07 ; 0.306623 -6.906418e-07 1.000000e+00 9.882877e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1178 1188 - C_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.321681e-06 ; 0.357249 -4.321681e-06 9.999957e-01 9.078141e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1178 1189 - C_Lyso_149 CB_Lyso_151 1 0.000000e+00 1.602909e-05 ; 0.398482 -1.602909e-05 9.587484e-01 3.554543e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1178 1190 - C_Lyso_149 OG1_Lyso_151 1 0.000000e+00 1.092286e-06 ; 0.318563 -1.092286e-06 2.463725e-04 5.746567e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1178 1191 - C_Lyso_149 C_Lyso_151 1 3.601394e-03 1.604103e-05 ; 0.405627 2.021385e-01 9.941228e-01 1.951533e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1178 1193 - C_Lyso_149 N_Lyso_152 1 2.042883e-03 3.068654e-06 ; 0.338416 3.400000e-01 1.000000e+00 1.274087e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1178 1195 - C_Lyso_149 CA_Lyso_152 1 5.007258e-03 1.963577e-05 ; 0.397107 3.192214e-01 1.000000e+00 2.014505e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1178 1196 - C_Lyso_149 CB_Lyso_152 1 3.206893e-03 8.893046e-06 ; 0.374824 2.891068e-01 9.999998e-01 3.618150e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1178 1197 - C_Lyso_149 OG1_Lyso_152 1 1.730688e-03 2.467810e-06 ; 0.335492 3.034353e-01 6.709990e-01 1.837400e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1178 1198 - C_Lyso_149 CG2_Lyso_152 1 4.984500e-03 4.580843e-05 ; 0.457672 1.355932e-01 3.290806e-02 2.356215e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1178 1199 - C_Lyso_149 C_Lyso_152 1 7.766012e-03 4.572144e-05 ; 0.424933 3.297738e-01 8.196714e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1178 1200 - C_Lyso_149 N_Lyso_153 1 3.167629e-03 7.379880e-06 ; 0.364099 3.399064e-01 9.981824e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1178 1202 - C_Lyso_149 CA_Lyso_153 1 1.085934e-02 8.677267e-05 ; 0.447126 3.397532e-01 9.952121e-01 2.498250e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1178 1203 - C_Lyso_149 CB_Lyso_153 1 5.872231e-03 2.543199e-05 ; 0.403735 3.389737e-01 9.802403e-01 3.341675e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1178 1204 - C_Lyso_149 CE1_Lyso_161 1 0.000000e+00 4.229818e-06 ; 0.356610 -4.229818e-06 2.119500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1178 1269 - C_Lyso_149 CE2_Lyso_161 1 0.000000e+00 4.229818e-06 ; 0.356610 -4.229818e-06 2.119500e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1178 1270 - O_Lyso_149 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1179 - O_Lyso_149 CB_Lyso_150 1 0.000000e+00 2.486936e-05 ; 0.413338 -2.486936e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1182 - O_Lyso_149 CG1_Lyso_150 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.372815e-01 4.911843e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1179 1183 - O_Lyso_149 CD_Lyso_150 1 0.000000e+00 2.901392e-05 ; 0.418682 -2.901392e-05 1.574388e-01 1.249068e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1179 1185 - O_Lyso_149 C_Lyso_150 1 0.000000e+00 4.581624e-07 ; 0.296314 -4.581624e-07 1.000000e+00 9.948727e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1179 1186 - O_Lyso_149 O_Lyso_150 1 0.000000e+00 1.277008e-06 ; 0.322738 -1.277008e-06 9.999953e-01 9.583458e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1179 1187 - O_Lyso_149 N_Lyso_151 1 0.000000e+00 1.781693e-06 ; 0.331820 -1.781693e-06 9.999815e-01 8.228763e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1179 1188 - O_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.776468e-06 ; 0.360240 -4.776468e-06 9.998875e-01 6.641340e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1189 - O_Lyso_149 CB_Lyso_151 1 0.000000e+00 4.368406e-05 ; 0.433205 -4.368406e-05 9.532874e-02 3.928778e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1190 - O_Lyso_149 C_Lyso_151 1 1.835629e-03 3.671147e-06 ; 0.354952 2.294606e-01 9.795040e-01 1.130332e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1179 1193 - O_Lyso_149 O_Lyso_151 1 3.439443e-03 2.128210e-05 ; 0.428471 1.389639e-01 5.968864e-01 4.002567e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1179 1194 - O_Lyso_149 N_Lyso_152 1 5.949576e-04 2.691285e-07 ; 0.277063 3.288156e-01 9.999762e-01 1.671610e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1179 1195 - O_Lyso_149 CA_Lyso_152 1 1.154099e-03 1.128707e-06 ; 0.315057 2.950154e-01 9.999927e-01 3.225415e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1196 - O_Lyso_149 CB_Lyso_152 1 8.278410e-04 6.235362e-07 ; 0.301638 2.747718e-01 1.000000e+00 4.781297e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1197 - O_Lyso_149 OG1_Lyso_152 1 4.159946e-04 1.500298e-07 ; 0.266797 2.883618e-01 6.807530e-01 2.499007e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1179 1198 - O_Lyso_149 CG2_Lyso_152 1 4.560996e-03 2.020010e-05 ; 0.405243 2.574577e-01 5.486503e-01 3.673327e-03 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1179 1199 - O_Lyso_149 C_Lyso_152 1 1.620697e-03 1.931508e-06 ; 0.325611 3.399754e-01 9.995211e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1179 1200 - O_Lyso_149 O_Lyso_152 1 8.265004e-03 5.277459e-05 ; 0.430722 3.235946e-01 7.268688e-01 5.022000e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1179 1201 - O_Lyso_149 N_Lyso_153 1 3.674251e-04 9.926559e-08 ; 0.254256 3.400000e-01 1.000000e+00 3.433500e-05 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1179 1202 - O_Lyso_149 CA_Lyso_153 1 2.148405e-03 3.393858e-06 ; 0.341269 3.399996e-01 9.999930e-01 2.497475e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1179 1203 - O_Lyso_149 CB_Lyso_153 1 1.140150e-03 9.558520e-07 ; 0.307071 3.399955e-01 9.999134e-01 2.501650e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1179 1204 - O_Lyso_149 C_Lyso_153 1 0.000000e+00 1.016863e-06 ; 0.316669 -1.016863e-06 2.946125e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1179 1205 - O_Lyso_149 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1206 - O_Lyso_149 N_Lyso_154 1 0.000000e+00 1.060864e-06 ; 0.317789 -1.060864e-06 4.500000e-07 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1179 1207 - O_Lyso_149 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1217 - O_Lyso_149 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1224 - O_Lyso_149 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1228 - O_Lyso_149 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1235 - O_Lyso_149 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1249 - O_Lyso_149 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1179 1254 - O_Lyso_149 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1179 1255 - O_Lyso_149 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1257 - O_Lyso_149 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1262 - O_Lyso_149 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1179 1274 - O_Lyso_149 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1179 1283 - O_Lyso_149 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1179 1284 - N_Lyso_150 CD_Lyso_150 1 0.000000e+00 4.338023e-06 ; 0.357361 -4.338023e-06 9.999281e-01 9.397044e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1180 1185 - N_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.495642e-06 ; 0.350989 -3.495642e-06 9.999873e-01 9.999761e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1180 1189 - N_Lyso_150 CB_Lyso_151 1 2.624235e-03 2.320490e-05 ; 0.454740 7.419348e-02 9.717736e-01 2.296146e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1180 1190 - N_Lyso_150 OG1_Lyso_151 1 0.000000e+00 6.319750e-07 ; 0.304363 -6.319750e-07 5.556000e-05 1.937287e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1180 1191 - N_Lyso_150 C_Lyso_151 1 3.049777e-03 1.525699e-05 ; 0.413555 1.524078e-01 4.054704e-01 2.093494e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1180 1193 - N_Lyso_150 N_Lyso_152 1 4.018215e-03 1.275853e-05 ; 0.383379 3.163774e-01 7.734476e-01 1.646707e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1180 1195 - N_Lyso_150 CA_Lyso_152 1 1.338240e-02 1.372903e-04 ; 0.466141 3.261131e-01 7.633515e-01 2.525025e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1180 1196 - N_Lyso_150 CB_Lyso_152 1 1.315694e-02 1.361330e-04 ; 0.466804 3.178968e-01 6.506363e-01 6.459925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1180 1197 - N_Lyso_150 N_Lyso_153 1 2.407133e-03 9.518917e-06 ; 0.397662 1.521783e-01 2.593232e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1180 1202 - N_Lyso_150 CA_Lyso_153 1 1.178281e-02 1.342976e-04 ; 0.474391 2.584460e-01 2.047741e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1180 1203 - N_Lyso_150 CB_Lyso_153 1 7.185938e-03 4.232443e-05 ; 0.424963 3.050113e-01 5.064301e-01 4.092250e-05 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1180 1204 - CA_Lyso_150 CB_Lyso_151 1 0.000000e+00 8.611976e-05 ; 0.458415 -8.611976e-05 1.000000e+00 9.999980e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1181 1190 - CA_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.224073e-05 ; 0.389628 -1.224073e-05 9.100121e-01 7.474150e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1181 1191 - CA_Lyso_150 CG2_Lyso_151 1 0.000000e+00 1.179839e-04 ; 0.470600 -1.179839e-04 4.429197e-02 7.200846e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1181 1192 - CA_Lyso_150 C_Lyso_151 1 0.000000e+00 9.278683e-06 ; 0.380736 -9.278683e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1181 1193 - CA_Lyso_150 O_Lyso_151 1 0.000000e+00 3.977794e-05 ; 0.429837 -3.977794e-05 1.908798e-01 7.841752e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1181 1194 - CA_Lyso_150 N_Lyso_152 1 0.000000e+00 2.914553e-06 ; 0.345712 -2.914553e-06 9.999885e-01 4.972097e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1195 - CA_Lyso_150 CA_Lyso_152 1 0.000000e+00 1.816821e-05 ; 0.402664 -1.816821e-05 1.000000e+00 4.856934e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1181 1196 - CA_Lyso_150 CB_Lyso_152 1 6.813050e-03 1.359753e-04 ; 0.520818 8.534207e-02 9.992518e-01 1.900900e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1181 1197 - CA_Lyso_150 OG1_Lyso_152 1 0.000000e+00 5.676046e-05 ; 0.442762 -5.676046e-05 7.609470e-03 4.801692e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1181 1198 - CA_Lyso_150 C_Lyso_152 1 1.163761e-02 1.461836e-04 ; 0.482139 2.316162e-01 8.672356e-01 9.596955e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1181 1200 - CA_Lyso_150 N_Lyso_153 1 5.540200e-03 2.312860e-05 ; 0.401271 3.317734e-01 9.999970e-01 1.578212e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1202 - CA_Lyso_150 CA_Lyso_153 1 8.418149e-03 6.805318e-05 ; 0.447994 2.603304e-01 1.000000e+00 6.331467e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1181 1203 - CA_Lyso_150 CB_Lyso_153 1 3.703242e-03 1.238388e-05 ; 0.386704 2.768519e-01 9.999944e-01 4.591742e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1181 1204 - CA_Lyso_150 C_Lyso_153 1 1.744625e-02 2.384039e-04 ; 0.488955 3.191764e-01 6.670286e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1181 1205 - CA_Lyso_150 N_Lyso_154 1 1.152194e-02 9.813824e-05 ; 0.451910 3.381840e-01 9.653033e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1207 - CA_Lyso_150 CA_Lyso_154 1 3.412522e-02 8.587606e-04 ; 0.541335 3.390149e-01 9.810266e-01 4.925000e-07 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1181 1208 - CA_Lyso_150 CB_Lyso_154 1 2.207792e-02 3.612131e-04 ; 0.503850 3.373595e-01 9.499501e-01 2.498850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1181 1209 - CA_Lyso_150 CG_Lyso_154 1 9.916544e-03 1.427551e-04 ; 0.493218 1.722143e-01 3.828651e-02 1.741025e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1181 1210 - CA_Lyso_150 CD_Lyso_154 1 1.008979e-02 1.628725e-04 ; 0.502722 1.562631e-01 2.807618e-02 1.717500e-06 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1181 1211 - CA_Lyso_150 NE_Lyso_154 1 0.000000e+00 9.217037e-06 ; 0.380524 -9.217037e-06 3.208300e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1212 - CA_Lyso_150 NH1_Lyso_154 1 3.852395e-03 3.579133e-05 ; 0.458502 1.036630e-01 1.009553e-02 6.487650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1214 - CA_Lyso_150 NH2_Lyso_154 1 3.852395e-03 3.579133e-05 ; 0.458502 1.036630e-01 1.009553e-02 6.487650e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1181 1215 - CB_Lyso_150 CA_Lyso_151 1 0.000000e+00 4.640314e-05 ; 0.435391 -4.640314e-05 1.000000e+00 9.999944e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1182 1189 - CB_Lyso_150 CB_Lyso_151 1 0.000000e+00 3.545058e-05 ; 0.425731 -3.545058e-05 1.000000e+00 9.983749e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1182 1190 - CB_Lyso_150 OG1_Lyso_151 1 3.453745e-03 2.772412e-05 ; 0.447467 1.075630e-01 5.352078e-01 6.609229e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1182 1191 - CB_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.964115e-05 ; 0.444593 -5.964115e-05 4.117102e-02 1.913125e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1182 1192 - CB_Lyso_150 C_Lyso_151 1 0.000000e+00 4.482785e-05 ; 0.434139 -4.482785e-05 7.972553e-01 9.089034e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1182 1193 - CB_Lyso_150 N_Lyso_152 1 0.000000e+00 5.484567e-06 ; 0.364414 -5.484567e-06 4.375665e-03 1.767372e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1182 1195 - CB_Lyso_150 CA_Lyso_152 1 0.000000e+00 5.530460e-05 ; 0.441804 -5.530460e-05 2.374135e-03 3.075745e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1182 1196 - CB_Lyso_150 N_Lyso_153 1 0.000000e+00 8.244707e-06 ; 0.377006 -8.244707e-06 1.695187e-03 3.041392e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1182 1202 - CB_Lyso_150 CA_Lyso_153 1 2.360197e-02 6.928518e-04 ; 0.555412 2.010001e-01 6.280827e-01 1.260568e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1182 1203 - CB_Lyso_150 CB_Lyso_153 1 1.243397e-02 1.644447e-04 ; 0.486297 2.350390e-01 7.715431e-01 7.988225e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1182 1204 - CB_Lyso_150 N_Lyso_154 1 0.000000e+00 1.132708e-05 ; 0.387118 -1.132708e-05 5.087000e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1182 1207 - CB_Lyso_150 CA_Lyso_154 1 2.086734e-02 7.309281e-04 ; 0.572007 1.489360e-01 2.434784e-02 3.271300e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1182 1208 - CB_Lyso_150 CB_Lyso_154 1 2.477218e-02 5.448045e-04 ; 0.529313 2.815969e-01 3.212064e-01 2.961700e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1182 1209 - CB_Lyso_150 CG_Lyso_154 1 1.105329e-02 1.926175e-04 ; 0.509175 1.585723e-01 2.936562e-02 7.610075e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1182 1210 - CB_Lyso_150 CD_Lyso_154 1 9.359917e-03 1.454998e-04 ; 0.499572 1.505295e-01 3.195177e-02 1.711078e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1182 1211 - CB_Lyso_150 CZ_Lyso_154 1 5.205833e-03 6.468479e-05 ; 0.481266 1.047414e-01 1.459421e-02 1.903870e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1182 1213 - CB_Lyso_150 NH1_Lyso_154 1 3.425861e-03 2.555837e-05 ; 0.442039 1.148011e-01 2.717222e-02 2.914922e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1182 1214 - CB_Lyso_150 NH2_Lyso_154 1 3.425861e-03 2.555837e-05 ; 0.442039 1.148011e-01 2.717222e-02 2.914922e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1182 1215 -CG1_Lyso_150 O_Lyso_150 1 0.000000e+00 1.321619e-05 ; 0.392126 -1.321619e-05 9.950428e-01 9.833862e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1183 1187 -CG1_Lyso_150 N_Lyso_151 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.993758e-01 9.864496e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1183 1188 -CG1_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.248915e-04 ; 0.512049 -3.248915e-04 5.440196e-01 6.641310e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1183 1189 -CG1_Lyso_150 CB_Lyso_151 1 0.000000e+00 4.140787e-05 ; 0.431278 -4.140787e-05 1.110100e-04 1.985324e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1183 1190 -CG1_Lyso_150 N_Lyso_153 1 0.000000e+00 7.835252e-06 ; 0.375409 -7.835252e-06 1.527500e-06 2.707815e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1183 1202 -CG1_Lyso_150 CA_Lyso_153 1 5.340897e-03 9.920781e-05 ; 0.514622 7.188241e-02 3.927799e-02 9.707350e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1183 1203 -CG1_Lyso_150 CB_Lyso_153 1 4.652262e-03 3.430645e-05 ; 0.441183 1.577221e-01 1.763505e-01 8.211272e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1183 1204 -CG1_Lyso_150 C_Lyso_153 1 0.000000e+00 1.101714e-05 ; 0.386224 -1.101714e-05 1.013250e-05 5.611200e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1183 1205 -CG1_Lyso_150 N_Lyso_154 1 0.000000e+00 5.259204e-06 ; 0.363142 -5.259204e-06 7.801000e-05 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1183 1207 -CG1_Lyso_150 CA_Lyso_154 1 7.765168e-03 1.792467e-04 ; 0.533601 8.409893e-02 6.900965e-03 8.272325e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1183 1208 -CG1_Lyso_150 CB_Lyso_154 1 6.802930e-03 9.287909e-05 ; 0.488882 1.245702e-01 1.515969e-02 4.521675e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1183 1209 -CG1_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.735194e-05 ; 0.401124 -1.735194e-05 5.928000e-04 7.499450e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1183 1210 -CG1_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.810535e-05 ; 0.402548 -1.810535e-05 4.293275e-04 7.497725e-04 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1183 1211 -CG1_Lyso_150 CZ_Lyso_154 1 0.000000e+00 9.641417e-06 ; 0.381955 -9.641417e-06 4.259500e-05 7.184300e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1183 1213 -CG1_Lyso_150 NH1_Lyso_154 1 0.000000e+00 5.128991e-06 ; 0.362384 -5.128991e-06 1.457575e-04 1.988230e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1183 1214 -CG1_Lyso_150 NH2_Lyso_154 1 0.000000e+00 5.128991e-06 ; 0.362384 -5.128991e-06 1.457575e-04 1.988230e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1183 1215 -CG2_Lyso_150 O_Lyso_150 1 0.000000e+00 2.495196e-06 ; 0.341265 -2.495196e-06 9.999938e-01 9.357404e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1184 1187 -CG2_Lyso_150 N_Lyso_151 1 0.000000e+00 3.678898e-06 ; 0.352487 -3.678898e-06 1.000000e+00 9.906473e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1184 1188 -CG2_Lyso_150 CA_Lyso_151 1 0.000000e+00 2.102230e-05 ; 0.407590 -2.102230e-05 9.999980e-01 8.419557e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1184 1189 -CG2_Lyso_150 CB_Lyso_151 1 0.000000e+00 3.276269e-05 ; 0.422943 -3.276269e-05 8.706399e-01 4.071927e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1184 1190 -CG2_Lyso_150 OG1_Lyso_151 1 0.000000e+00 8.008020e-06 ; 0.376092 -8.008020e-06 1.742424e-01 5.232480e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1184 1191 -CG2_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.610125e-05 ; 0.426377 -3.610125e-05 3.037570e-02 6.802815e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1184 1192 -CG2_Lyso_150 C_Lyso_151 1 0.000000e+00 5.906548e-06 ; 0.366672 -5.906548e-06 9.102850e-04 5.070244e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1184 1193 -CG2_Lyso_150 CA_Lyso_153 1 0.000000e+00 1.237181e-04 ; 0.472465 -1.237181e-04 2.410643e-02 1.075922e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1184 1203 -CG2_Lyso_150 CB_Lyso_153 1 5.096332e-03 4.891739e-05 ; 0.461000 1.327371e-01 9.903895e-02 7.496155e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1184 1204 -CG2_Lyso_150 C_Lyso_153 1 0.000000e+00 7.470284e-06 ; 0.373919 -7.470284e-06 2.894000e-05 4.672000e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1184 1205 -CG2_Lyso_150 N_Lyso_154 1 0.000000e+00 2.950509e-06 ; 0.346065 -2.950509e-06 8.154425e-04 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1184 1207 -CG2_Lyso_150 CA_Lyso_154 1 1.880098e-02 3.665773e-04 ; 0.518797 2.410658e-01 1.460489e-01 1.274445e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1184 1208 -CG2_Lyso_150 CB_Lyso_154 1 1.144620e-02 1.091770e-04 ; 0.460516 3.000072e-01 7.427714e-01 2.174142e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1184 1209 -CG2_Lyso_150 CG_Lyso_154 1 4.556978e-03 2.792619e-05 ; 0.427782 1.859012e-01 7.510907e-02 2.021867e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1184 1210 -CG2_Lyso_150 CD_Lyso_154 1 5.487071e-03 3.019197e-05 ; 0.420170 2.493042e-01 2.549448e-01 2.000167e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1184 1211 -CG2_Lyso_150 NE_Lyso_154 1 1.507633e-03 3.950656e-06 ; 0.371303 1.438341e-01 2.204827e-02 1.009055e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1184 1212 -CG2_Lyso_150 CZ_Lyso_154 1 1.756168e-03 4.814120e-06 ; 0.374104 1.601605e-01 6.647040e-02 2.951680e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1184 1213 -CG2_Lyso_150 NH1_Lyso_154 1 7.774898e-04 9.381068e-07 ; 0.326282 1.610932e-01 6.438402e-02 2.807647e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1184 1214 -CG2_Lyso_150 NH2_Lyso_154 1 7.774898e-04 9.381068e-07 ; 0.326282 1.610932e-01 6.438402e-02 2.807647e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1184 1215 - CD_Lyso_150 C_Lyso_150 1 0.000000e+00 1.337340e-05 ; 0.392512 -1.337340e-05 8.573321e-01 9.521131e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1185 1186 - CD_Lyso_150 O_Lyso_150 1 0.000000e+00 4.761457e-06 ; 0.360146 -4.761457e-06 2.421617e-01 2.333500e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1185 1187 - CD_Lyso_150 N_Lyso_151 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 5.810487e-03 2.455790e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1185 1188 - CD_Lyso_150 CA_Lyso_151 1 0.000000e+00 2.129523e-05 ; 0.408028 -2.129523e-05 2.003615e-03 1.618813e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1185 1189 - CD_Lyso_150 N_Lyso_153 1 0.000000e+00 3.763223e-06 ; 0.353153 -3.763223e-06 1.149850e-04 7.994500e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1185 1202 - CD_Lyso_150 CA_Lyso_153 1 8.396223e-03 1.211904e-04 ; 0.493436 1.454253e-01 1.327671e-01 7.851832e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1185 1203 - CD_Lyso_150 CB_Lyso_153 1 2.467813e-03 7.467760e-06 ; 0.380318 2.038798e-01 2.653348e-01 5.035295e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1185 1204 - CD_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.570141e-05 ; 0.397797 -1.570141e-05 2.057225e-04 2.267477e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1185 1210 - CD_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.815727e-05 ; 0.402644 -1.815727e-05 4.993000e-05 2.252925e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1185 1211 - CD_Lyso_150 CZ_Lyso_154 1 0.000000e+00 7.955902e-06 ; 0.375887 -7.955902e-06 3.557000e-05 3.260697e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1185 1213 - CD_Lyso_150 NH1_Lyso_154 1 0.000000e+00 4.833232e-06 ; 0.360595 -4.833232e-06 2.507000e-05 3.866300e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1185 1214 - CD_Lyso_150 NH2_Lyso_154 1 0.000000e+00 4.833232e-06 ; 0.360595 -4.833232e-06 2.507000e-05 3.866300e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1185 1215 - C_Lyso_150 OG1_Lyso_151 1 0.000000e+00 5.185806e-06 ; 0.362717 -5.185806e-06 9.998800e-01 8.281295e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1186 1191 - C_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.875070e-05 ; 0.444036 -5.875070e-05 9.828233e-01 9.871163e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1186 1192 - C_Lyso_150 O_Lyso_151 1 0.000000e+00 4.181876e-06 ; 0.356271 -4.181876e-06 1.000000e+00 9.448678e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1186 1194 - C_Lyso_150 N_Lyso_152 1 0.000000e+00 8.062279e-07 ; 0.310602 -8.062279e-07 1.000000e+00 9.925219e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1195 - C_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.833194e-06 ; 0.353696 -3.833194e-06 9.999996e-01 9.323235e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1186 1196 - C_Lyso_150 CB_Lyso_152 1 0.000000e+00 1.439432e-05 ; 0.394926 -1.439432e-05 9.938819e-01 3.606090e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1186 1197 - C_Lyso_150 OG1_Lyso_152 1 0.000000e+00 1.168982e-06 ; 0.320369 -1.168982e-06 2.184975e-04 6.401316e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1186 1198 - C_Lyso_150 C_Lyso_152 1 3.230825e-03 1.389095e-05 ; 0.403246 1.878602e-01 9.958201e-01 2.580459e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1186 1200 - C_Lyso_150 N_Lyso_153 1 1.586056e-03 2.424370e-06 ; 0.339401 2.594048e-01 9.999955e-01 6.446422e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1202 - C_Lyso_150 CA_Lyso_153 1 4.066423e-03 1.663186e-05 ; 0.399903 2.485560e-01 9.999959e-01 7.960442e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1186 1203 - C_Lyso_150 CB_Lyso_153 1 3.348105e-03 1.037477e-05 ; 0.381824 2.701216e-01 9.979058e-01 5.222835e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1186 1204 - C_Lyso_150 C_Lyso_153 1 7.550424e-03 4.259803e-05 ; 0.421926 3.345748e-01 8.998787e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1186 1205 - C_Lyso_150 N_Lyso_154 1 2.892607e-03 6.152462e-06 ; 0.358613 3.399929e-01 9.998628e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1207 - C_Lyso_150 CA_Lyso_154 1 9.627543e-03 6.815579e-05 ; 0.438192 3.399916e-01 9.998374e-01 9.905500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1186 1208 - C_Lyso_150 CB_Lyso_154 1 5.045343e-03 1.871850e-05 ; 0.393457 3.399776e-01 9.995640e-01 2.499425e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1186 1209 - C_Lyso_150 CG_Lyso_154 1 3.020308e-03 1.212578e-05 ; 0.398666 1.880758e-01 5.211907e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1186 1210 - C_Lyso_150 CD_Lyso_154 1 3.387703e-03 1.597973e-05 ; 0.409522 1.795483e-01 4.415523e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1186 1211 - C_Lyso_150 NE_Lyso_154 1 0.000000e+00 1.590128e-06 ; 0.328690 -1.590128e-06 9.388900e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1212 - C_Lyso_150 CZ_Lyso_154 1 3.220542e-03 1.784751e-05 ; 0.420670 1.452849e-01 2.267913e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1186 1213 - C_Lyso_150 NH1_Lyso_154 1 1.528443e-03 4.016849e-06 ; 0.371483 1.453961e-01 2.272825e-02 3.278025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1214 - C_Lyso_150 NH2_Lyso_154 1 1.528443e-03 4.016849e-06 ; 0.371483 1.453961e-01 2.272825e-02 3.278025e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1186 1215 - O_Lyso_150 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1187 - O_Lyso_150 CB_Lyso_151 1 0.000000e+00 1.114053e-05 ; 0.386582 -1.114053e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1187 1190 - O_Lyso_150 OG1_Lyso_151 1 0.000000e+00 6.432561e-07 ; 0.304812 -6.432561e-07 5.484950e-04 6.947517e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1187 1191 - O_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.634436e-02 3.155873e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1187 1192 - O_Lyso_150 C_Lyso_151 1 0.000000e+00 4.400833e-07 ; 0.295321 -4.400833e-07 1.000000e+00 9.984784e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1187 1193 - O_Lyso_150 O_Lyso_151 1 0.000000e+00 1.664110e-06 ; 0.329938 -1.664110e-06 1.000000e+00 9.630654e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1187 1194 - O_Lyso_150 N_Lyso_152 1 0.000000e+00 1.653880e-06 ; 0.329768 -1.653880e-06 1.000000e+00 8.602302e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1195 - O_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.933718e-06 ; 0.354460 -3.933718e-06 9.999272e-01 7.104003e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1187 1196 - O_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.580255e-05 ; 0.426082 -3.580255e-05 1.962031e-01 3.959821e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1187 1197 - O_Lyso_150 C_Lyso_152 1 1.507392e-03 2.861416e-06 ; 0.351878 1.985234e-01 9.829893e-01 2.070210e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1187 1200 - O_Lyso_150 O_Lyso_152 1 2.864249e-03 1.729987e-05 ; 0.426749 1.185547e-01 6.058099e-01 6.041423e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1187 1201 - O_Lyso_150 N_Lyso_153 1 4.555513e-04 2.094062e-07 ; 0.277806 2.477565e-01 9.999479e-01 8.084785e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1202 - O_Lyso_150 CA_Lyso_153 1 1.000075e-03 1.047602e-06 ; 0.318684 2.386761e-01 9.999975e-01 9.646600e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1187 1203 - O_Lyso_150 CB_Lyso_153 1 8.735637e-04 8.068519e-07 ; 0.312068 2.364478e-01 9.998501e-01 1.007228e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1187 1204 - O_Lyso_150 C_Lyso_153 1 1.488453e-03 1.629058e-06 ; 0.321021 3.399959e-01 9.999203e-01 3.032575e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1187 1205 - O_Lyso_150 O_Lyso_153 1 6.614420e-03 3.873630e-05 ; 0.424559 2.823615e-01 8.737590e-01 3.604480e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1187 1206 - O_Lyso_150 N_Lyso_154 1 3.261716e-04 7.822641e-08 ; 0.249259 3.400000e-01 9.999998e-01 6.772500e-06 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1207 - O_Lyso_150 CA_Lyso_154 1 1.821520e-03 2.439662e-06 ; 0.332009 3.399996e-01 9.999925e-01 3.853350e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1187 1208 - O_Lyso_150 CB_Lyso_154 1 9.452389e-04 6.569680e-07 ; 0.297623 3.400000e-01 1.000000e+00 4.947625e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1187 1209 - O_Lyso_150 CG_Lyso_154 1 1.797202e-03 2.725771e-06 ; 0.338960 2.962405e-01 4.270216e-01 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1187 1210 - O_Lyso_150 CD_Lyso_154 1 1.700195e-03 3.547428e-06 ; 0.357467 2.037155e-01 7.064379e-02 0.000000e+00 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1187 1211 - O_Lyso_150 NE_Lyso_154 1 0.000000e+00 4.951962e-07 ; 0.298239 -4.951962e-07 1.089955e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1212 - O_Lyso_150 CZ_Lyso_154 1 1.310010e-03 4.216554e-06 ; 0.384250 1.017494e-01 9.726757e-03 2.498250e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1187 1213 - O_Lyso_150 NH1_Lyso_154 1 6.072781e-04 8.867994e-07 ; 0.336827 1.039656e-01 1.015511e-02 1.250525e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1214 - O_Lyso_150 NH2_Lyso_154 1 6.072781e-04 8.867994e-07 ; 0.336827 1.039656e-01 1.015511e-02 1.250525e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1215 - O_Lyso_150 C_Lyso_154 1 0.000000e+00 8.415098e-07 ; 0.311713 -8.415098e-07 1.197052e-03 3.438500e-05 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1187 1216 - O_Lyso_150 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1217 - O_Lyso_150 N_Lyso_155 1 0.000000e+00 9.663261e-07 ; 0.315326 -9.663261e-07 1.655000e-06 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1187 1218 - O_Lyso_150 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1224 - O_Lyso_150 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1228 - O_Lyso_150 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1235 - O_Lyso_150 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1249 - O_Lyso_150 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1187 1254 - O_Lyso_150 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1187 1255 - O_Lyso_150 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1257 - O_Lyso_150 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1262 - O_Lyso_150 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1187 1274 - O_Lyso_150 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1187 1283 - O_Lyso_150 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1187 1284 - N_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.234149e-06 ; 0.348723 -3.234149e-06 1.000000e+00 9.999477e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1188 1196 - N_Lyso_151 CB_Lyso_152 1 2.496336e-03 2.058489e-05 ; 0.449477 7.568287e-02 9.937545e-01 2.281054e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1188 1197 - N_Lyso_151 OG1_Lyso_152 1 0.000000e+00 6.613067e-07 ; 0.305516 -6.613067e-07 4.395000e-05 2.030293e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1188 1198 - N_Lyso_151 C_Lyso_152 1 3.150441e-03 1.586947e-05 ; 0.414030 1.563581e-01 3.684862e-01 1.761870e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1188 1200 - N_Lyso_151 N_Lyso_153 1 3.789518e-03 1.261609e-05 ; 0.386418 2.845661e-01 6.735016e-01 2.661777e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1188 1202 - N_Lyso_151 CA_Lyso_153 1 1.345654e-02 1.429290e-04 ; 0.468847 3.167280e-01 6.360148e-01 9.676300e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1188 1203 - N_Lyso_151 CB_Lyso_153 1 2.380714e-03 1.721730e-05 ; 0.439754 8.229800e-02 6.663477e-03 5.742900e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1188 1204 - N_Lyso_151 N_Lyso_154 1 2.924582e-03 1.149800e-05 ; 0.397277 1.859711e-01 5.002904e-02 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1188 1207 - N_Lyso_151 CA_Lyso_154 1 1.272964e-02 1.416336e-04 ; 0.472489 2.860261e-01 3.500977e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1188 1208 - N_Lyso_151 CB_Lyso_154 1 7.575283e-03 4.348051e-05 ; 0.423139 3.299462e-01 8.224232e-01 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1188 1209 - N_Lyso_151 CG_Lyso_154 1 2.938187e-03 1.417271e-05 ; 0.411051 1.522811e-01 2.598423e-02 1.474000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1188 1210 - N_Lyso_151 CD_Lyso_154 1 2.360331e-03 1.009055e-05 ; 0.402863 1.380292e-01 1.969483e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1188 1211 - N_Lyso_151 NE_Lyso_154 1 0.000000e+00 1.005716e-06 ; 0.316378 -1.005716e-06 5.021775e-04 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1188 1212 - N_Lyso_151 CZ_Lyso_154 1 2.188378e-03 8.121543e-06 ; 0.393477 1.474166e-01 2.363898e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1188 1213 - N_Lyso_151 NH1_Lyso_154 1 1.108750e-03 1.951664e-06 ; 0.347479 1.574716e-01 2.874375e-02 3.501425e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1188 1214 - N_Lyso_151 NH2_Lyso_154 1 1.108750e-03 1.951664e-06 ; 0.347479 1.574716e-01 2.874375e-02 3.501425e-04 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1188 1215 - CA_Lyso_151 CB_Lyso_152 1 0.000000e+00 8.380151e-05 ; 0.457373 -8.380151e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1197 - CA_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.125614e-05 ; 0.386915 -1.125614e-05 9.668381e-01 7.618162e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1189 1198 - CA_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.784509e-04 ; 0.487109 -1.784509e-04 3.981266e-02 7.119261e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1189 1199 - CA_Lyso_151 C_Lyso_152 1 0.000000e+00 1.005622e-05 ; 0.383298 -1.005622e-05 1.000000e+00 9.999803e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1200 - CA_Lyso_151 O_Lyso_152 1 0.000000e+00 4.393988e-05 ; 0.433416 -4.393988e-05 1.436347e-01 7.163800e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1189 1201 - CA_Lyso_151 N_Lyso_153 1 0.000000e+00 5.147905e-06 ; 0.362495 -5.147905e-06 1.000000e+00 5.575436e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1202 - CA_Lyso_151 CA_Lyso_153 1 0.000000e+00 2.649981e-05 ; 0.415531 -2.649981e-05 9.999965e-01 5.603070e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1203 - CA_Lyso_151 CB_Lyso_153 1 0.000000e+00 4.229215e-05 ; 0.432038 -4.229215e-05 4.757634e-01 1.560105e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1189 1204 - CA_Lyso_151 C_Lyso_153 1 8.989011e-03 1.124950e-04 ; 0.481841 1.795687e-01 8.902865e-01 2.710619e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1205 - CA_Lyso_151 N_Lyso_154 1 4.769577e-03 1.826520e-05 ; 0.395540 3.113690e-01 9.999944e-01 2.346820e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1207 - CA_Lyso_151 CA_Lyso_154 1 7.738710e-03 5.746927e-05 ; 0.441700 2.605203e-01 9.999949e-01 6.308097e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1208 - CA_Lyso_151 CB_Lyso_154 1 3.366045e-03 9.931856e-06 ; 0.378720 2.851999e-01 9.999986e-01 3.903730e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1189 1209 - CA_Lyso_151 CG_Lyso_154 1 7.478529e-03 5.335055e-05 ; 0.438753 2.620797e-01 9.731603e-01 5.955460e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1189 1210 - CA_Lyso_151 CD_Lyso_154 1 1.034802e-02 9.523240e-05 ; 0.457778 2.811060e-01 8.831091e-01 3.733087e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1189 1211 - CA_Lyso_151 NE_Lyso_154 1 6.469226e-03 3.840553e-05 ; 0.425524 2.724275e-01 2.687501e-01 2.212675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1212 - CA_Lyso_151 CZ_Lyso_154 1 3.668630e-03 1.244951e-05 ; 0.387651 2.702687e-01 2.577018e-01 5.878100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1213 - CA_Lyso_151 NH1_Lyso_154 1 1.349910e-03 1.924516e-06 ; 0.335482 2.367163e-01 1.749160e-01 1.752892e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1214 - CA_Lyso_151 NH2_Lyso_154 1 1.349910e-03 1.924516e-06 ; 0.335482 2.367163e-01 1.749160e-01 1.752892e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1215 - CA_Lyso_151 C_Lyso_154 1 1.736841e-02 2.368451e-04 ; 0.488784 3.184167e-01 6.572473e-01 4.218900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1216 - CA_Lyso_151 N_Lyso_155 1 1.117497e-02 9.255546e-05 ; 0.449807 3.373110e-01 9.490549e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1218 - CA_Lyso_151 CA_Lyso_155 1 3.346491e-02 8.274419e-04 ; 0.539748 3.383623e-01 9.686557e-01 7.497225e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1219 - CA_Lyso_151 CB_Lyso_155 1 2.328314e-02 3.989831e-04 ; 0.507753 3.396791e-01 9.937791e-01 1.258625e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1220 - CA_Lyso_151 OG1_Lyso_155 1 9.537251e-03 7.174509e-05 ; 0.442651 3.169526e-01 6.387984e-01 2.685550e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1189 1221 - CA_Lyso_151 CG2_Lyso_155 1 1.195596e-02 1.077856e-04 ; 0.456208 3.315491e-01 9.660129e-01 1.531240e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1189 1222 - CA_Lyso_151 CA_Lyso_157 1 0.000000e+00 9.871462e-05 ; 0.463659 -9.871462e-05 4.746250e-05 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1230 - CA_Lyso_151 CB_Lyso_157 1 0.000000e+00 1.030548e-04 ; 0.465324 -1.030548e-04 3.063750e-05 2.500200e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1231 - CA_Lyso_151 OG1_Lyso_157 1 0.000000e+00 9.040509e-06 ; 0.379912 -9.040509e-06 2.980750e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1189 1232 - CA_Lyso_151 O_Lyso_157 1 0.000000e+00 6.218404e-06 ; 0.368248 -6.218404e-06 5.026000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1189 1235 - CA_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.012828e-05 ; 0.450634 -7.012828e-05 8.480425e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1251 - CA_Lyso_151 CB_Lyso_159 1 1.386413e-02 3.026366e-04 ; 0.528654 1.587829e-01 2.948609e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1189 1252 - CA_Lyso_151 CG_Lyso_159 1 0.000000e+00 1.475559e-05 ; 0.395743 -1.475559e-05 5.673950e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1253 - CA_Lyso_151 OD1_Lyso_159 1 0.000000e+00 4.035296e-06 ; 0.355214 -4.035296e-06 3.579975e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1189 1254 - CA_Lyso_151 OD2_Lyso_159 1 0.000000e+00 4.035296e-06 ; 0.355214 -4.035296e-06 3.579975e-04 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1189 1255 - CA_Lyso_151 C_Lyso_159 1 0.000000e+00 2.464083e-05 ; 0.413020 -2.464083e-05 3.795000e-06 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1256 - CA_Lyso_151 N_Lyso_160 1 0.000000e+00 9.096226e-06 ; 0.380106 -9.096226e-06 3.565075e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1189 1258 - CA_Lyso_151 CA_Lyso_160 1 3.428195e-02 9.217552e-04 ; 0.547341 3.187540e-01 6.615713e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1189 1259 - CA_Lyso_151 CB_Lyso_160 1 1.022966e-02 7.725539e-05 ; 0.442940 3.386363e-01 9.738314e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1189 1260 - CA_Lyso_151 C_Lyso_160 1 0.000000e+00 1.859262e-05 ; 0.403439 -1.859262e-05 8.124000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1189 1261 - CA_Lyso_151 O_Lyso_160 1 0.000000e+00 5.673357e-06 ; 0.365443 -5.673357e-06 1.196775e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1189 1262 - CB_Lyso_151 CA_Lyso_152 1 0.000000e+00 4.810516e-05 ; 0.436699 -4.810516e-05 9.999977e-01 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1196 - CB_Lyso_151 CB_Lyso_152 1 0.000000e+00 3.573992e-05 ; 0.426019 -3.573992e-05 1.000000e+00 9.984639e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1197 - CB_Lyso_151 OG1_Lyso_152 1 3.294076e-03 2.561446e-05 ; 0.445101 1.059064e-01 6.692919e-01 8.535595e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1190 1198 - CB_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.137740e-04 ; 0.469177 -1.137740e-04 3.305952e-02 2.128354e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1190 1199 - CB_Lyso_151 C_Lyso_152 1 0.000000e+00 4.822116e-05 ; 0.436787 -4.822116e-05 8.022214e-01 9.034940e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1200 - CB_Lyso_151 N_Lyso_153 1 0.000000e+00 7.284888e-06 ; 0.373137 -7.284888e-06 3.218160e-03 2.575125e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1202 - CB_Lyso_151 CA_Lyso_153 1 0.000000e+00 6.496977e-05 ; 0.447774 -6.496977e-05 1.838972e-03 3.941217e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1203 - CB_Lyso_151 N_Lyso_154 1 0.000000e+00 1.262577e-06 ; 0.322432 -1.262577e-06 4.185805e-03 7.351265e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1207 - CB_Lyso_151 CA_Lyso_154 1 2.028674e-02 5.826606e-04 ; 0.553393 1.765829e-01 7.428521e-01 2.396931e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1208 - CB_Lyso_151 CB_Lyso_154 1 1.187555e-02 1.569713e-04 ; 0.486252 2.246091e-01 9.465640e-01 1.200386e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1190 1209 - CB_Lyso_151 CG_Lyso_154 1 5.954343e-03 8.536793e-05 ; 0.492883 1.038277e-01 1.028757e-01 1.366111e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1190 1210 - CB_Lyso_151 CD_Lyso_154 1 9.305739e-03 1.406977e-04 ; 0.497267 1.538702e-01 1.946415e-01 9.767827e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1190 1211 - CB_Lyso_151 NE_Lyso_154 1 5.570393e-03 4.945941e-05 ; 0.455051 1.568421e-01 9.838247e-02 4.659962e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1212 - CB_Lyso_151 CZ_Lyso_154 1 3.969986e-03 2.282028e-05 ; 0.423242 1.726620e-01 2.030127e-01 7.069497e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1213 - CB_Lyso_151 NH1_Lyso_154 1 1.290485e-03 2.427316e-06 ; 0.351341 1.715219e-01 1.624141e-01 5.782525e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1214 - CB_Lyso_151 NH2_Lyso_154 1 1.290485e-03 2.427316e-06 ; 0.351341 1.715219e-01 1.624141e-01 5.782525e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1215 - CB_Lyso_151 C_Lyso_154 1 0.000000e+00 3.070641e-05 ; 0.420664 -3.070641e-05 3.650000e-07 2.793530e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1216 - CB_Lyso_151 N_Lyso_155 1 0.000000e+00 8.409877e-06 ; 0.377629 -8.409877e-06 6.489775e-04 5.292925e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1218 - CB_Lyso_151 CA_Lyso_155 1 1.864980e-02 6.474449e-04 ; 0.571156 1.343029e-01 5.894122e-02 4.327412e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1219 - CB_Lyso_151 CB_Lyso_155 1 2.518216e-02 6.208100e-04 ; 0.539483 2.553684e-01 8.795523e-01 6.132955e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1220 - CB_Lyso_151 OG1_Lyso_155 1 8.631204e-03 7.598415e-05 ; 0.454404 2.451093e-01 2.040598e-01 1.737017e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1190 1221 - CB_Lyso_151 CG2_Lyso_155 1 1.142257e-02 1.276079e-04 ; 0.472809 2.556173e-01 9.107373e-01 6.319742e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1190 1222 - CB_Lyso_151 CA_Lyso_157 1 0.000000e+00 9.819819e-05 ; 0.463456 -9.819819e-05 5.000000e-05 6.204925e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1230 - CB_Lyso_151 CB_Lyso_157 1 0.000000e+00 9.820761e-05 ; 0.463460 -9.820761e-05 4.995250e-05 9.981725e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1231 - CB_Lyso_151 OG1_Lyso_157 1 0.000000e+00 8.591628e-06 ; 0.378303 -8.591628e-06 5.000750e-05 7.229575e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1190 1232 - CB_Lyso_151 C_Lyso_157 1 0.000000e+00 2.088360e-05 ; 0.407365 -2.088360e-05 2.545500e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1234 - CB_Lyso_151 O_Lyso_157 1 0.000000e+00 5.935747e-06 ; 0.366823 -5.935747e-06 7.881750e-05 4.144750e-05 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1190 1235 - CB_Lyso_151 CA_Lyso_158 1 0.000000e+00 1.219429e-04 ; 0.471896 -1.219429e-04 4.560000e-06 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1237 - CB_Lyso_151 N_Lyso_159 1 0.000000e+00 1.142919e-05 ; 0.387407 -1.142919e-05 4.653250e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1250 - CB_Lyso_151 CA_Lyso_159 1 2.841109e-02 7.850691e-04 ; 0.549840 2.570443e-01 1.992678e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1251 - CB_Lyso_151 CB_Lyso_159 1 1.581160e-02 2.296089e-04 ; 0.493934 2.722094e-01 2.676130e-01 2.564800e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1190 1252 - CB_Lyso_151 CG_Lyso_159 1 8.932125e-03 1.090521e-04 ; 0.479859 1.829007e-01 4.712954e-02 1.312575e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1253 - CB_Lyso_151 OD1_Lyso_159 1 3.116239e-03 1.448281e-05 ; 0.408511 1.676289e-01 3.502046e-02 2.134250e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1190 1254 - CB_Lyso_151 OD2_Lyso_159 1 3.116239e-03 1.448281e-05 ; 0.408511 1.676289e-01 3.502046e-02 2.134250e-05 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1190 1255 - CB_Lyso_151 C_Lyso_159 1 1.032640e-02 1.303327e-04 ; 0.482522 2.045429e-01 7.178964e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1256 - CB_Lyso_151 O_Lyso_159 1 0.000000e+00 4.300443e-06 ; 0.357102 -4.300443e-06 1.064405e-03 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1190 1257 - CB_Lyso_151 N_Lyso_160 1 9.351228e-03 7.244494e-05 ; 0.444826 3.017653e-01 4.754521e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1190 1258 - CB_Lyso_151 CA_Lyso_160 1 1.141834e-02 9.599044e-05 ; 0.450925 3.395614e-01 9.915068e-01 2.500775e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1259 - CB_Lyso_151 CB_Lyso_160 1 2.290187e-03 3.858388e-06 ; 0.344950 3.398411e-01 9.969148e-01 2.501900e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1190 1260 - CB_Lyso_151 C_Lyso_160 1 3.500520e-03 3.771262e-05 ; 0.469958 8.123036e-02 6.526565e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1190 1261 - CB_Lyso_151 CA_Lyso_161 1 0.000000e+00 9.085142e-05 ; 0.460463 -9.085142e-05 1.048950e-04 2.500825e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1190 1264 -OG1_Lyso_151 O_Lyso_151 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.970448e-02 7.626846e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1191 1194 -OG1_Lyso_151 N_Lyso_152 1 0.000000e+00 2.032012e-06 ; 0.335475 -2.032012e-06 3.125080e-01 6.538454e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1191 1195 -OG1_Lyso_151 CA_Lyso_152 1 0.000000e+00 2.062777e-05 ; 0.406947 -2.062777e-05 4.273538e-02 4.753298e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1191 1196 -OG1_Lyso_151 CB_Lyso_152 1 0.000000e+00 2.826424e-05 ; 0.417769 -2.826424e-05 1.956437e-02 8.640662e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1191 1197 -OG1_Lyso_151 OG1_Lyso_152 1 0.000000e+00 2.088183e-07 ; 0.277533 -2.088183e-07 3.109975e-03 1.586329e-02 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 1191 1198 -OG1_Lyso_151 CG2_Lyso_152 1 0.000000e+00 3.773220e-06 ; 0.353231 -3.773220e-06 3.057500e-06 2.583573e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1191 1199 -OG1_Lyso_151 CB_Lyso_154 1 0.000000e+00 3.073629e-06 ; 0.347246 -3.073629e-06 1.932025e-03 3.848465e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1191 1209 -OG1_Lyso_151 CG_Lyso_154 1 0.000000e+00 3.378662e-06 ; 0.349995 -3.378662e-06 1.219802e-03 5.014397e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1191 1210 -OG1_Lyso_151 CD_Lyso_154 1 0.000000e+00 2.985163e-05 ; 0.419676 -2.985163e-05 8.101410e-03 3.719395e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1191 1211 -OG1_Lyso_151 CZ_Lyso_154 1 8.209996e-04 1.255297e-06 ; 0.339417 1.342392e-01 5.413515e-02 3.979480e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1191 1213 -OG1_Lyso_151 NH1_Lyso_154 1 2.574471e-04 9.613340e-08 ; 0.268348 1.723620e-01 8.116667e-02 2.842997e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1191 1214 -OG1_Lyso_151 NH2_Lyso_154 1 2.574471e-04 9.613340e-08 ; 0.268348 1.723620e-01 8.116667e-02 2.842997e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1191 1215 -OG1_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.518843e-06 ; 0.374121 -7.518843e-06 1.722150e-04 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1191 1251 -OG1_Lyso_151 CB_Lyso_159 1 0.000000e+00 3.364639e-06 ; 0.349874 -3.364639e-06 3.382425e-04 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1191 1252 -OG1_Lyso_151 CG_Lyso_159 1 0.000000e+00 2.536126e-06 ; 0.341728 -2.536126e-06 4.200000e-07 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1191 1253 -OG1_Lyso_151 OD1_Lyso_159 1 0.000000e+00 4.454195e-07 ; 0.295618 -4.454195e-07 4.492000e-05 9.457500e-06 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1191 1254 -OG1_Lyso_151 OD2_Lyso_159 1 0.000000e+00 4.454195e-07 ; 0.295618 -4.454195e-07 4.492000e-05 9.457500e-06 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1191 1255 -OG1_Lyso_151 C_Lyso_159 1 0.000000e+00 1.808433e-06 ; 0.332232 -1.808433e-06 2.837500e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1191 1256 -OG1_Lyso_151 N_Lyso_160 1 0.000000e+00 7.783884e-07 ; 0.309694 -7.783884e-07 4.244100e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1191 1258 -OG1_Lyso_151 CA_Lyso_160 1 4.783178e-03 2.580711e-05 ; 0.418797 2.216326e-01 1.000887e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1191 1259 -OG1_Lyso_151 CB_Lyso_160 1 1.176871e-03 1.093379e-06 ; 0.312373 3.166844e-01 6.354757e-01 0.000000e+00 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1191 1260 -OG1_Lyso_151 C_Lyso_160 1 0.000000e+00 1.743883e-06 ; 0.331228 -1.743883e-06 4.123250e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1191 1261 -OG1_Lyso_151 O_Lyso_160 1 0.000000e+00 5.149241e-07 ; 0.299212 -5.149241e-07 8.541500e-05 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1191 1262 -CG2_Lyso_151 O_Lyso_151 1 0.000000e+00 2.196952e-06 ; 0.337664 -2.196952e-06 9.993250e-01 9.112196e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1192 1194 -CG2_Lyso_151 N_Lyso_152 1 0.000000e+00 8.143023e-06 ; 0.376616 -8.143023e-06 9.991847e-01 9.747071e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1195 -CG2_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.556491e-05 ; 0.425845 -3.556491e-05 9.600394e-01 6.747214e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1196 -CG2_Lyso_151 CB_Lyso_152 1 0.000000e+00 5.853158e-05 ; 0.443897 -5.853158e-05 3.955962e-01 2.249770e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1197 -CG2_Lyso_151 OG1_Lyso_152 1 0.000000e+00 2.491023e-05 ; 0.413395 -2.491023e-05 5.390672e-03 3.048413e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1192 1198 -CG2_Lyso_151 CG2_Lyso_152 1 0.000000e+00 8.422938e-06 ; 0.377678 -8.422938e-06 1.009462e-03 3.995399e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1192 1199 -CG2_Lyso_151 C_Lyso_152 1 0.000000e+00 9.494536e-06 ; 0.381466 -9.494536e-06 2.355000e-06 2.832850e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1200 -CG2_Lyso_151 CA_Lyso_154 1 5.991826e-03 1.110586e-04 ; 0.514437 8.081763e-02 5.071156e-02 1.053417e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1208 -CG2_Lyso_151 CB_Lyso_154 1 7.985764e-03 7.579628e-05 ; 0.460138 2.103416e-01 3.469752e-01 5.807100e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1192 1209 -CG2_Lyso_151 CG_Lyso_154 1 2.485130e-03 2.005986e-05 ; 0.447882 7.696802e-02 3.737471e-02 8.367220e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1192 1210 -CG2_Lyso_151 CD_Lyso_154 1 3.806874e-03 2.925982e-05 ; 0.444240 1.238241e-01 8.343813e-02 7.510467e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1192 1211 -CG2_Lyso_151 NE_Lyso_154 1 2.513875e-03 1.234107e-05 ; 0.412257 1.280190e-01 5.127537e-02 4.253880e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1212 -CG2_Lyso_151 CZ_Lyso_154 1 2.798893e-03 1.111775e-05 ; 0.397959 1.761553e-01 2.020654e-01 6.574412e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1213 -CG2_Lyso_151 NH1_Lyso_154 1 9.765221e-04 1.367028e-06 ; 0.334464 1.743921e-01 1.599639e-01 5.386130e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1214 -CG2_Lyso_151 NH2_Lyso_154 1 9.765221e-04 1.367028e-06 ; 0.334464 1.743921e-01 1.599639e-01 5.386130e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1215 -CG2_Lyso_151 C_Lyso_154 1 0.000000e+00 7.670681e-06 ; 0.374745 -7.670681e-06 2.186500e-05 1.068378e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1216 -CG2_Lyso_151 CA_Lyso_155 1 1.802207e-02 3.474121e-04 ; 0.517813 2.337246e-01 2.074182e-01 2.203115e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1219 -CG2_Lyso_151 CB_Lyso_155 1 9.822934e-03 8.953998e-05 ; 0.457049 2.694049e-01 9.317874e-01 4.945232e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1220 -CG2_Lyso_151 OG1_Lyso_155 1 3.795719e-03 1.198351e-05 ; 0.383014 3.005691e-01 6.034957e-01 1.747277e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1192 1221 -CG2_Lyso_151 CG2_Lyso_155 1 2.640766e-03 6.657810e-06 ; 0.368921 2.618597e-01 9.347259e-01 5.744782e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1192 1222 -CG2_Lyso_151 CA_Lyso_157 1 0.000000e+00 3.551163e-05 ; 0.425792 -3.551163e-05 5.064750e-05 2.499200e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1230 -CG2_Lyso_151 CB_Lyso_157 1 0.000000e+00 3.372270e-05 ; 0.423962 -3.372270e-05 8.335750e-05 1.036992e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1231 -CG2_Lyso_151 OG1_Lyso_157 1 0.000000e+00 2.693789e-06 ; 0.343450 -2.693789e-06 1.887525e-04 5.000325e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1192 1232 -CG2_Lyso_151 C_Lyso_157 1 0.000000e+00 7.079589e-06 ; 0.372249 -7.079589e-06 4.998750e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1234 -CG2_Lyso_151 O_Lyso_157 1 0.000000e+00 1.607716e-06 ; 0.328991 -1.607716e-06 8.524525e-04 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1192 1235 -CG2_Lyso_151 CA_Lyso_158 1 0.000000e+00 3.767572e-05 ; 0.427896 -3.767572e-05 2.772000e-05 1.342250e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1237 -CG2_Lyso_151 C_Lyso_158 1 0.000000e+00 8.994798e-06 ; 0.379751 -8.994798e-06 3.430000e-06 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1248 -CG2_Lyso_151 N_Lyso_159 1 2.289187e-03 1.399800e-05 ; 0.427626 9.359150e-02 8.299937e-03 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1250 -CG2_Lyso_151 CA_Lyso_159 1 1.056640e-02 9.453971e-05 ; 0.455632 2.952432e-01 4.188203e-01 0.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1251 -CG2_Lyso_151 CB_Lyso_159 1 3.405986e-03 9.651889e-06 ; 0.376179 3.004785e-01 4.637033e-01 2.480750e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1192 1252 -CG2_Lyso_151 CG_Lyso_159 1 2.972616e-03 8.335019e-06 ; 0.375516 2.650397e-01 2.327869e-01 2.495475e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1253 -CG2_Lyso_151 OD1_Lyso_159 1 6.086616e-04 4.149723e-07 ; 0.296670 2.231890e-01 1.031640e-01 8.087500e-06 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1192 1254 -CG2_Lyso_151 OD2_Lyso_159 1 6.086616e-04 4.149723e-07 ; 0.296670 2.231890e-01 1.031640e-01 8.087500e-06 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1192 1255 -CG2_Lyso_151 C_Lyso_159 1 4.743337e-03 2.019530e-05 ; 0.402588 2.785208e-01 3.025567e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1192 1256 -CG2_Lyso_151 O_Lyso_159 1 1.286753e-03 3.124080e-06 ; 0.366610 1.324976e-01 1.768634e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1192 1257 -CG2_Lyso_151 N_Lyso_160 1 3.039404e-03 7.351696e-06 ; 0.366381 3.141444e-01 6.048513e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1192 1258 -CG2_Lyso_151 CA_Lyso_160 1 6.111013e-03 2.768299e-05 ; 0.406771 3.372511e-01 9.479504e-01 2.500000e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1192 1259 -CG2_Lyso_151 CB_Lyso_160 1 2.171386e-03 3.481249e-06 ; 0.342110 3.385938e-01 9.730258e-01 2.501850e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1192 1260 -CG2_Lyso_151 O_Lyso_160 1 0.000000e+00 1.527193e-06 ; 0.327585 -1.527193e-06 1.214502e-03 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1192 1262 - C_Lyso_151 OG1_Lyso_152 1 0.000000e+00 8.055689e-06 ; 0.376278 -8.055689e-06 9.999192e-01 8.451762e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1193 1198 - C_Lyso_151 CG2_Lyso_152 1 0.000000e+00 6.244551e-05 ; 0.446298 -6.244551e-05 9.807718e-01 9.867553e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1193 1199 - C_Lyso_151 O_Lyso_152 1 0.000000e+00 5.094202e-06 ; 0.362179 -5.094202e-06 9.999901e-01 9.272822e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1193 1201 - C_Lyso_151 N_Lyso_153 1 0.000000e+00 1.771860e-06 ; 0.331667 -1.771860e-06 9.999943e-01 9.933308e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1202 - C_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.576247e-06 ; 0.364918 -5.576247e-06 1.000000e+00 9.395202e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1203 - C_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.396568e-05 ; 0.393933 -1.396568e-05 2.300939e-01 2.734194e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1193 1204 - C_Lyso_151 C_Lyso_153 1 2.624534e-03 1.148582e-05 ; 0.404438 1.499278e-01 9.917587e-01 5.373563e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1205 - C_Lyso_151 N_Lyso_154 1 1.444925e-03 1.993374e-06 ; 0.333650 2.618435e-01 1.000000e+00 6.147887e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1207 - C_Lyso_151 CA_Lyso_154 1 4.107923e-03 1.610581e-05 ; 0.397094 2.619401e-01 9.999983e-01 6.136337e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1208 - C_Lyso_151 CB_Lyso_154 1 3.491712e-03 1.021585e-05 ; 0.378187 2.983612e-01 9.998574e-01 3.021840e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1193 1209 - C_Lyso_151 CG_Lyso_154 1 2.856235e-03 1.241482e-05 ; 0.403978 1.642810e-01 1.052980e-01 4.315817e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1193 1210 - C_Lyso_151 CD_Lyso_154 1 3.979646e-03 2.920526e-05 ; 0.440828 1.355713e-01 1.952017e-02 1.398237e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1193 1211 - C_Lyso_151 NE_Lyso_154 1 0.000000e+00 1.820588e-06 ; 0.332418 -1.820588e-06 3.418625e-04 2.191250e-05 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1212 - C_Lyso_151 CZ_Lyso_154 1 2.968457e-03 1.734297e-05 ; 0.424390 1.270217e-01 1.589988e-02 1.037250e-05 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1213 - C_Lyso_151 NH1_Lyso_154 1 2.046970e-03 8.118523e-06 ; 0.397858 1.290285e-01 1.653261e-02 4.706750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1214 - C_Lyso_151 NH2_Lyso_154 1 2.046970e-03 8.118523e-06 ; 0.397858 1.290285e-01 1.653261e-02 4.706750e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1215 - C_Lyso_151 C_Lyso_154 1 7.737343e-03 4.544046e-05 ; 0.424758 3.293677e-01 8.132236e-01 2.857800e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1216 - C_Lyso_151 N_Lyso_155 1 3.182694e-03 7.450755e-06 ; 0.364391 3.398830e-01 9.977280e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1218 - C_Lyso_151 CA_Lyso_155 1 1.096104e-02 8.839892e-05 ; 0.447816 3.397790e-01 9.957116e-01 2.651200e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1219 - C_Lyso_151 CB_Lyso_155 1 7.291757e-03 3.911195e-05 ; 0.418388 3.398560e-01 9.972041e-01 3.250875e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1220 - C_Lyso_151 OG1_Lyso_155 1 2.087956e-03 3.218943e-06 ; 0.339885 3.385864e-01 9.728865e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1193 1221 - C_Lyso_151 CG2_Lyso_155 1 5.547491e-03 2.281687e-05 ; 0.400276 3.371919e-01 9.468593e-01 5.215625e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1193 1222 - C_Lyso_151 C_Lyso_155 1 0.000000e+00 5.021899e-06 ; 0.361748 -5.021899e-06 2.825000e-06 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1223 - C_Lyso_151 N_Lyso_156 1 0.000000e+00 1.910676e-06 ; 0.333758 -1.910676e-06 2.303225e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1225 - C_Lyso_151 CA_Lyso_156 1 0.000000e+00 9.355337e-06 ; 0.380997 -9.355337e-06 5.741750e-05 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1193 1226 - C_Lyso_151 N_Lyso_157 1 0.000000e+00 2.265856e-06 ; 0.338534 -2.265856e-06 4.854250e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1229 - C_Lyso_151 CA_Lyso_157 1 0.000000e+00 1.954965e-05 ; 0.405130 -1.954965e-05 5.003000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1230 - C_Lyso_151 CB_Lyso_157 1 0.000000e+00 2.036395e-05 ; 0.406511 -2.036395e-05 3.312000e-05 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1231 - C_Lyso_151 OG1_Lyso_157 1 0.000000e+00 1.830808e-06 ; 0.332573 -1.830808e-06 2.492750e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1193 1232 - C_Lyso_151 C_Lyso_157 1 0.000000e+00 3.931265e-06 ; 0.354441 -3.931265e-06 4.530250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1234 - C_Lyso_151 CA_Lyso_159 1 0.000000e+00 1.739639e-05 ; 0.401210 -1.739639e-05 1.489125e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1251 - C_Lyso_151 CG_Lyso_159 1 0.000000e+00 3.340126e-06 ; 0.349661 -3.340126e-06 2.038475e-04 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1253 - C_Lyso_151 OD1_Lyso_159 1 0.000000e+00 7.960409e-07 ; 0.310273 -7.960409e-07 3.850250e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1193 1254 - C_Lyso_151 OD2_Lyso_159 1 0.000000e+00 7.960409e-07 ; 0.310273 -7.960409e-07 3.850250e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1193 1255 - C_Lyso_151 N_Lyso_160 1 0.000000e+00 2.609160e-06 ; 0.342538 -2.609160e-06 1.077750e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1193 1258 - C_Lyso_151 CA_Lyso_160 1 9.716210e-03 1.248404e-04 ; 0.483960 1.890509e-01 5.311678e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1193 1259 - C_Lyso_151 CB_Lyso_160 1 5.408973e-03 2.342505e-05 ; 0.403733 3.122405e-01 5.828677e-01 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1193 1260 - C_Lyso_151 C_Lyso_160 1 0.000000e+00 3.912379e-06 ; 0.354299 -3.912379e-06 4.753250e-05 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1193 1261 - C_Lyso_151 O_Lyso_160 1 0.000000e+00 1.295873e-06 ; 0.323132 -1.295873e-06 3.165750e-05 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1193 1262 - O_Lyso_151 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1194 - O_Lyso_151 CB_Lyso_152 1 0.000000e+00 1.487705e-05 ; 0.396013 -1.487705e-05 1.000000e+00 9.999963e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1197 - O_Lyso_151 OG1_Lyso_152 1 0.000000e+00 8.961717e-07 ; 0.313352 -8.961717e-07 1.894775e-04 6.766357e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1194 1198 - O_Lyso_151 CG2_Lyso_152 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 7.299350e-03 3.123434e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1194 1199 - O_Lyso_151 C_Lyso_152 1 0.000000e+00 5.690163e-07 ; 0.301713 -5.690163e-07 9.999924e-01 9.981156e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1200 - O_Lyso_151 O_Lyso_152 1 0.000000e+00 1.850184e-06 ; 0.332865 -1.850184e-06 1.000000e+00 9.641247e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1194 1201 - O_Lyso_151 N_Lyso_153 1 0.000000e+00 2.255955e-06 ; 0.338411 -2.255955e-06 9.999030e-01 8.775337e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1202 - O_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.116772e-06 ; 0.362312 -5.116772e-06 9.994716e-01 7.393960e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1203 - O_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.193746e-06 ; 0.337623 -2.193746e-06 3.006600e-04 3.001205e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1194 1204 - O_Lyso_151 C_Lyso_153 1 1.274694e-03 2.516965e-06 ; 0.354197 1.613893e-01 9.582010e-01 4.154518e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1205 - O_Lyso_151 O_Lyso_153 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.241186e-01 1.384256e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1194 1206 - O_Lyso_151 N_Lyso_154 1 4.133282e-04 1.741045e-07 ; 0.273791 2.453127e-01 9.997801e-01 8.476825e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1207 - O_Lyso_151 CA_Lyso_154 1 9.635405e-04 1.018184e-06 ; 0.319148 2.279574e-01 9.999885e-01 1.188200e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1208 - O_Lyso_151 CB_Lyso_154 1 9.231110e-04 8.580333e-07 ; 0.312398 2.482811e-01 9.998842e-01 8.002210e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1194 1209 - O_Lyso_151 CG_Lyso_154 1 1.307260e-03 2.246382e-06 ; 0.346088 1.901868e-01 4.048938e-01 1.002789e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1194 1210 - O_Lyso_151 CD_Lyso_154 1 0.000000e+00 7.829506e-06 ; 0.375386 -7.829506e-06 1.926336e-02 5.346645e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1194 1211 - O_Lyso_151 NE_Lyso_154 1 0.000000e+00 5.403998e-07 ; 0.300418 -5.403998e-07 6.794950e-04 1.562817e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1212 - O_Lyso_151 CZ_Lyso_154 1 1.036376e-03 3.602571e-06 ; 0.389209 7.453531e-02 8.708970e-03 2.044158e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1213 - O_Lyso_151 NH1_Lyso_154 1 0.000000e+00 7.731753e-06 ; 0.374993 -7.731753e-06 5.417447e-03 1.785272e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1214 - O_Lyso_151 NH2_Lyso_154 1 0.000000e+00 7.731753e-06 ; 0.374993 -7.731753e-06 5.417447e-03 1.785272e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1215 - O_Lyso_151 C_Lyso_154 1 1.676304e-03 2.066534e-06 ; 0.327452 3.399406e-01 9.988447e-01 8.508300e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1216 - O_Lyso_151 O_Lyso_154 1 6.365629e-03 4.107410e-05 ; 0.431474 2.466349e-01 6.651817e-01 5.496712e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1194 1217 - O_Lyso_151 N_Lyso_155 1 3.620726e-04 9.639486e-08 ; 0.253635 3.399989e-01 9.999785e-01 2.971500e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1218 - O_Lyso_151 CA_Lyso_155 1 2.017236e-03 2.992088e-06 ; 0.337704 3.400000e-01 1.000000e+00 5.881450e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1219 - O_Lyso_151 CB_Lyso_155 1 1.308352e-03 1.258674e-06 ; 0.314194 3.399978e-01 9.999575e-01 1.197605e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1220 - O_Lyso_151 OG1_Lyso_155 1 3.262403e-04 7.826470e-08 ; 0.249271 3.399768e-01 9.995487e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1194 1221 - O_Lyso_151 CG2_Lyso_155 1 1.066696e-03 8.385214e-07 ; 0.303794 3.392403e-01 9.853365e-01 7.531100e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1194 1222 - O_Lyso_151 C_Lyso_155 1 2.952041e-03 1.098680e-05 ; 0.393663 1.982958e-01 6.357769e-02 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1223 - O_Lyso_151 O_Lyso_155 1 0.000000e+00 5.531199e-06 ; 0.364671 -5.531199e-06 5.082500e-06 5.737775e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1194 1224 - O_Lyso_151 N_Lyso_156 1 1.826999e-03 4.212641e-06 ; 0.363471 1.980899e-01 6.332371e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1225 - O_Lyso_151 CA_Lyso_156 1 0.000000e+00 2.383411e-06 ; 0.339964 -2.383411e-06 4.025550e-04 3.845250e-05 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1194 1226 - O_Lyso_151 C_Lyso_156 1 0.000000e+00 1.686375e-06 ; 0.330303 -1.686375e-06 1.395000e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1227 - O_Lyso_151 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1228 - O_Lyso_151 N_Lyso_157 1 0.000000e+00 7.189412e-07 ; 0.307651 -7.189412e-07 4.998250e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1194 1229 - O_Lyso_151 CA_Lyso_157 1 0.000000e+00 6.208483e-06 ; 0.368199 -6.208483e-06 5.106000e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1230 - O_Lyso_151 CB_Lyso_157 1 0.000000e+00 6.221474e-06 ; 0.368263 -6.221474e-06 5.001500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1231 - O_Lyso_151 OG1_Lyso_157 1 0.000000e+00 5.381120e-07 ; 0.300312 -5.381120e-07 5.601750e-05 1.818400e-04 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1194 1232 - O_Lyso_151 C_Lyso_157 1 0.000000e+00 1.448250e-06 ; 0.326140 -1.448250e-06 9.362500e-06 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1234 - O_Lyso_151 O_Lyso_157 1 5.435206e-03 2.752216e-05 ; 0.414392 2.683425e-01 2.482281e-01 2.929850e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1194 1235 - O_Lyso_151 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1249 - O_Lyso_151 CA_Lyso_159 1 0.000000e+00 6.375381e-06 ; 0.369013 -6.375381e-06 3.914750e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1251 - O_Lyso_151 CG_Lyso_159 1 0.000000e+00 1.137728e-06 ; 0.319646 -1.137728e-06 1.120950e-04 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1194 1253 - O_Lyso_151 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1194 1254 - O_Lyso_151 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1194 1255 - O_Lyso_151 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1257 - O_Lyso_151 CA_Lyso_160 1 0.000000e+00 4.476644e-06 ; 0.358299 -4.476644e-06 8.040800e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1194 1259 - O_Lyso_151 CB_Lyso_160 1 1.153111e-03 2.882001e-06 ; 0.368387 1.153421e-01 1.266949e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1194 1260 - O_Lyso_151 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1262 - O_Lyso_151 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1194 1274 - O_Lyso_151 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1194 1283 - O_Lyso_151 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1194 1284 - N_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.150017e-06 ; 0.356044 -4.150017e-06 1.000000e+00 9.999944e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1203 - N_Lyso_152 CB_Lyso_153 1 0.000000e+00 4.219250e-06 ; 0.356536 -4.219250e-06 2.780312e-01 1.854529e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1195 1204 - N_Lyso_152 C_Lyso_153 1 2.792227e-03 1.398753e-05 ; 0.413649 1.393479e-01 3.764179e-01 2.505381e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1195 1205 - N_Lyso_152 N_Lyso_154 1 3.777024e-03 1.148892e-05 ; 0.380646 3.104275e-01 8.285051e-01 1.980287e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1195 1207 - N_Lyso_152 CA_Lyso_154 1 1.327684e-02 1.365060e-04 ; 0.466312 3.228329e-01 7.161821e-01 9.711550e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1208 - N_Lyso_152 CB_Lyso_154 1 5.887552e-03 4.653005e-05 ; 0.446306 1.862413e-01 5.029267e-02 9.868000e-05 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1195 1209 - N_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.927151e-06 ; 0.354410 -3.927151e-06 8.562250e-04 5.047350e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1195 1210 - N_Lyso_152 CA_Lyso_155 1 7.366195e-03 8.715702e-05 ; 0.477357 1.556410e-01 2.773857e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1219 - N_Lyso_152 CB_Lyso_155 1 1.174957e-02 1.169451e-04 ; 0.463796 2.951223e-01 4.178368e-01 2.520475e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1220 - N_Lyso_152 OG1_Lyso_155 1 2.709913e-03 6.177467e-06 ; 0.362779 2.971943e-01 4.350153e-01 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1195 1221 - N_Lyso_152 CG2_Lyso_155 1 3.177619e-03 2.164289e-05 ; 0.435380 1.166349e-01 1.299202e-02 9.809000e-05 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1195 1222 - N_Lyso_152 CA_Lyso_156 1 0.000000e+00 9.545691e-06 ; 0.381637 -9.545691e-06 3.500000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1195 1226 - N_Lyso_152 CA_Lyso_157 1 0.000000e+00 1.185692e-05 ; 0.388595 -1.185692e-05 3.203500e-05 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1230 - N_Lyso_152 C_Lyso_157 1 0.000000e+00 2.375633e-06 ; 0.339872 -2.375633e-06 3.000000e-05 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1195 1234 - N_Lyso_152 O_Lyso_157 1 1.341551e-03 3.328141e-06 ; 0.367930 1.351925e-01 1.863785e-02 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1195 1235 - N_Lyso_152 CB_Lyso_159 1 0.000000e+00 4.846133e-06 ; 0.360675 -4.846133e-06 1.639800e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1195 1252 - N_Lyso_152 CG_Lyso_159 1 0.000000e+00 2.941334e-06 ; 0.345976 -2.941334e-06 2.512500e-06 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1195 1253 - N_Lyso_152 OD1_Lyso_159 1 0.000000e+00 5.565724e-07 ; 0.301157 -5.565724e-07 7.701250e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1195 1254 - N_Lyso_152 OD2_Lyso_159 1 0.000000e+00 5.565724e-07 ; 0.301157 -5.565724e-07 7.701250e-05 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1195 1255 - N_Lyso_152 N_Lyso_160 1 0.000000e+00 1.862369e-06 ; 0.333047 -1.862369e-06 7.775000e-07 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1195 1258 - N_Lyso_152 CA_Lyso_160 1 7.978857e-03 7.996816e-05 ; 0.464333 1.990234e-01 6.448368e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1259 - N_Lyso_152 CB_Lyso_160 1 3.095359e-03 7.516581e-06 ; 0.366622 3.186703e-01 6.604965e-01 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1195 1260 - N_Lyso_152 C_Lyso_160 1 0.000000e+00 2.024088e-06 ; 0.335366 -2.024088e-06 1.400925e-04 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1195 1261 - N_Lyso_152 O_Lyso_160 1 0.000000e+00 7.080416e-07 ; 0.307259 -7.080416e-07 5.808000e-05 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1195 1262 - N_Lyso_152 CA_Lyso_161 1 0.000000e+00 1.653501e-05 ; 0.399516 -1.653501e-05 5.400000e-07 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1195 1264 - CA_Lyso_152 CB_Lyso_153 1 0.000000e+00 3.790095e-05 ; 0.428109 -3.790095e-05 9.999976e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1196 1204 - CA_Lyso_152 C_Lyso_153 1 0.000000e+00 9.649731e-06 ; 0.381982 -9.649731e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1205 - CA_Lyso_152 O_Lyso_153 1 0.000000e+00 6.714316e-05 ; 0.449004 -6.714316e-05 3.366445e-02 7.003332e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1196 1206 - CA_Lyso_152 N_Lyso_154 1 0.000000e+00 3.998524e-06 ; 0.354943 -3.998524e-06 1.000000e+00 3.956154e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1207 - CA_Lyso_152 CA_Lyso_154 1 0.000000e+00 2.619624e-05 ; 0.415132 -2.619624e-05 1.000000e+00 3.745371e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1208 - CA_Lyso_152 CB_Lyso_154 1 8.425299e-03 1.759480e-04 ; 0.524767 1.008617e-01 7.510385e-01 1.056532e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1209 - CA_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.750521e-04 ; 0.518212 -3.750521e-04 6.472692e-03 1.134241e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1210 - CA_Lyso_152 C_Lyso_154 1 9.732908e-03 1.319125e-04 ; 0.488286 1.795310e-01 6.523893e-01 1.987759e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1216 - CA_Lyso_152 N_Lyso_155 1 6.307209e-03 3.420396e-05 ; 0.419154 2.907623e-01 9.985007e-01 3.498280e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1218 - CA_Lyso_152 CA_Lyso_155 1 1.147191e-02 1.431876e-04 ; 0.481628 2.297768e-01 9.999635e-01 1.146869e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1219 - CA_Lyso_152 CB_Lyso_155 1 8.185798e-03 8.073441e-05 ; 0.463091 2.074929e-01 9.985902e-01 1.766464e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1220 - CA_Lyso_152 OG1_Lyso_155 1 1.502194e-03 2.235246e-06 ; 0.337883 2.523870e-01 9.867714e-01 7.291257e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1196 1221 - CA_Lyso_152 CG2_Lyso_155 1 1.283813e-02 1.990310e-04 ; 0.499348 2.070249e-01 6.833693e-01 1.219904e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1196 1222 - CA_Lyso_152 C_Lyso_155 1 1.724589e-02 2.419646e-04 ; 0.491109 3.072976e-01 5.294534e-01 2.532775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1223 - CA_Lyso_152 N_Lyso_156 1 8.473123e-03 5.281192e-05 ; 0.428991 3.398561e-01 9.972056e-01 1.652050e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1225 - CA_Lyso_152 CA_Lyso_156 1 1.741052e-02 2.229618e-04 ; 0.483693 3.398859e-01 9.977838e-01 8.219025e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1226 - CA_Lyso_152 C_Lyso_156 1 1.564882e-02 2.136689e-04 ; 0.488889 2.865243e-01 3.535061e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1227 - CA_Lyso_152 N_Lyso_157 1 1.072159e-02 8.710241e-05 ; 0.448362 3.299347e-01 8.222395e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1229 - CA_Lyso_152 CA_Lyso_157 1 2.675045e-02 5.272152e-04 ; 0.519728 3.393237e-01 9.869344e-01 9.320250e-05 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1230 - CA_Lyso_152 CB_Lyso_157 1 2.820534e-02 9.331112e-04 ; 0.566588 2.131421e-01 8.485597e-02 5.972700e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1231 - CA_Lyso_152 OG1_Lyso_157 1 0.000000e+00 7.139776e-06 ; 0.372512 -7.139776e-06 2.665825e-04 6.955250e-05 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1196 1232 - CA_Lyso_152 C_Lyso_157 1 1.200232e-02 1.074640e-04 ; 0.455687 3.351253e-01 9.095632e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1234 - CA_Lyso_152 O_Lyso_157 1 2.196330e-03 3.547455e-06 ; 0.342534 3.399526e-01 9.990783e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1196 1235 - CA_Lyso_152 CA_Lyso_158 1 3.341282e-02 8.916867e-04 ; 0.546659 3.130070e-01 5.916213e-01 2.765725e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1237 - CA_Lyso_152 CB_Lyso_158 1 0.000000e+00 6.627881e-05 ; 0.448519 -6.627881e-05 1.042500e-06 5.001375e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1238 - CA_Lyso_152 CE3_Lyso_158 1 5.544671e-03 8.112643e-05 ; 0.494555 9.473910e-02 8.487235e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1244 - CA_Lyso_152 CZ3_Lyso_158 1 4.021657e-03 5.698245e-05 ; 0.491914 7.095925e-02 5.344965e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1246 - CA_Lyso_152 CH2_Lyso_158 1 0.000000e+00 2.277251e-05 ; 0.410315 -2.277251e-05 9.777500e-06 1.834100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1247 - CA_Lyso_152 O_Lyso_158 1 0.000000e+00 6.926011e-06 ; 0.371570 -6.926011e-06 1.629500e-05 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1196 1249 - CA_Lyso_152 N_Lyso_159 1 0.000000e+00 8.782815e-06 ; 0.378997 -8.782815e-06 4.686700e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1250 - CA_Lyso_152 CA_Lyso_159 1 1.666901e-02 5.599764e-04 ; 0.568037 1.240481e-01 1.500656e-02 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1251 - CA_Lyso_152 CB_Lyso_159 1 1.163372e-02 2.588024e-04 ; 0.530324 1.307402e-01 1.709214e-02 0.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1252 - CA_Lyso_152 CG_Lyso_159 1 0.000000e+00 1.437021e-05 ; 0.394871 -1.437021e-05 6.897100e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1253 - CA_Lyso_152 OD1_Lyso_159 1 0.000000e+00 3.433008e-06 ; 0.350461 -3.433008e-06 1.170120e-03 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1196 1254 - CA_Lyso_152 OD2_Lyso_159 1 0.000000e+00 3.433008e-06 ; 0.350461 -3.433008e-06 1.170120e-03 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1196 1255 - CA_Lyso_152 N_Lyso_160 1 3.606587e-03 4.067718e-05 ; 0.473561 7.994331e-02 6.365250e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1258 - CA_Lyso_152 CA_Lyso_160 1 3.062982e-02 7.736576e-04 ; 0.541669 3.031657e-01 4.885780e-01 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1259 - CA_Lyso_152 CB_Lyso_160 1 7.736983e-03 4.535778e-05 ; 0.424633 3.299374e-01 8.222825e-01 2.470400e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1196 1260 - CA_Lyso_152 C_Lyso_160 1 0.000000e+00 1.391500e-05 ; 0.393813 -1.391500e-05 8.685800e-04 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1261 - CA_Lyso_152 O_Lyso_160 1 0.000000e+00 5.274262e-06 ; 0.363229 -5.274262e-06 2.258950e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1196 1262 - CA_Lyso_152 N_Lyso_161 1 0.000000e+00 1.020209e-05 ; 0.383758 -1.020209e-05 1.357975e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1196 1263 - CA_Lyso_152 CA_Lyso_161 1 0.000000e+00 8.271327e-05 ; 0.456876 -8.271327e-05 2.383425e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1196 1264 - CA_Lyso_152 CB_Lyso_161 1 0.000000e+00 4.413472e-05 ; 0.433576 -4.413472e-05 1.039125e-04 1.319850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1196 1265 - CA_Lyso_152 CD1_Lyso_161 1 5.811874e-03 8.863077e-05 ; 0.497979 9.527694e-02 8.576465e-03 2.664600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1267 - CA_Lyso_152 CD2_Lyso_161 1 5.811874e-03 8.863077e-05 ; 0.497979 9.527694e-02 8.576465e-03 2.664600e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1268 - CA_Lyso_152 CE1_Lyso_161 1 9.289573e-03 1.397497e-04 ; 0.496851 1.543763e-01 2.706472e-02 2.499300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1269 - CA_Lyso_152 CE2_Lyso_161 1 9.289573e-03 1.397497e-04 ; 0.496851 1.543763e-01 2.706472e-02 2.499300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1270 - CA_Lyso_152 CZ_Lyso_161 1 0.000000e+00 2.072603e-05 ; 0.407108 -2.072603e-05 2.757000e-05 2.501100e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1196 1271 - CA_Lyso_152 OH_Lyso_161 1 0.000000e+00 8.456218e-06 ; 0.377802 -8.456218e-06 5.845500e-05 2.501325e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1196 1272 - CB_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.527707e-05 ; 0.434500 -4.527707e-05 9.999985e-01 9.999857e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1203 - CB_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.586011e-05 ; 0.398131 -1.586011e-05 9.998607e-01 7.770357e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1197 1204 - CB_Lyso_152 C_Lyso_153 1 0.000000e+00 3.976508e-05 ; 0.429825 -3.976508e-05 7.249151e-01 7.556369e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1205 - CB_Lyso_152 N_Lyso_154 1 0.000000e+00 1.306124e-04 ; 0.474605 -1.306124e-04 1.110165e-02 1.705728e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1207 - CB_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.881612e-05 ; 0.444077 -5.881612e-05 1.665857e-03 2.193528e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1208 - CB_Lyso_152 N_Lyso_155 1 0.000000e+00 8.619662e-06 ; 0.378406 -8.619662e-06 7.967500e-06 7.884320e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1218 - CB_Lyso_152 CA_Lyso_155 1 0.000000e+00 2.067118e-04 ; 0.493114 -2.067118e-04 5.053440e-02 2.943707e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1219 - CB_Lyso_152 CB_Lyso_155 1 1.452157e-02 4.383022e-04 ; 0.557990 1.202800e-01 2.718512e-01 2.621586e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1220 - CB_Lyso_152 OG1_Lyso_155 1 5.104192e-03 3.682113e-05 ; 0.439570 1.768874e-01 3.361675e-01 1.078296e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1197 1221 - CB_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.664502e-05 ; 0.415720 -2.664502e-05 1.386875e-04 1.921642e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1197 1222 - CB_Lyso_152 N_Lyso_156 1 3.705307e-03 4.219412e-05 ; 0.474320 8.134608e-02 6.541267e-03 7.354350e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1225 - CB_Lyso_152 CA_Lyso_156 1 2.028343e-02 4.498329e-04 ; 0.530052 2.286503e-01 2.508501e-01 2.940747e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1197 1226 - CB_Lyso_152 N_Lyso_157 1 7.835712e-03 8.705525e-05 ; 0.472374 1.763202e-01 4.146869e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1229 - CB_Lyso_152 CA_Lyso_157 1 3.397178e-02 9.779954e-04 ; 0.553609 2.950122e-01 6.862980e-01 2.213750e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1230 - CB_Lyso_152 CB_Lyso_157 1 0.000000e+00 4.324448e-05 ; 0.432840 -4.324448e-05 2.216400e-04 5.341345e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1231 - CB_Lyso_152 C_Lyso_157 1 1.479480e-02 1.690344e-04 ; 0.474582 3.237299e-01 7.287842e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1234 - CB_Lyso_152 O_Lyso_157 1 3.701995e-03 1.008350e-05 ; 0.373705 3.397820e-01 9.957696e-01 2.378875e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1197 1235 - CB_Lyso_152 CA_Lyso_158 1 3.060646e-02 7.057735e-04 ; 0.533509 3.318188e-01 8.529217e-01 2.500450e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1237 - CB_Lyso_152 CG_Lyso_158 1 0.000000e+00 2.033717e-05 ; 0.406466 -2.033717e-05 3.357250e-05 5.826700e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1239 - CB_Lyso_152 CD2_Lyso_158 1 6.574445e-03 9.476450e-05 ; 0.493323 1.140283e-01 1.234991e-02 3.745750e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1241 - CB_Lyso_152 CE2_Lyso_158 1 0.000000e+00 2.378819e-05 ; 0.411810 -2.378819e-05 5.845000e-06 5.939075e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1243 - CB_Lyso_152 CE3_Lyso_158 1 1.142915e-02 1.099477e-04 ; 0.461171 2.970172e-01 4.335203e-01 4.992150e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1244 - CB_Lyso_152 CZ2_Lyso_158 1 0.000000e+00 1.609776e-05 ; 0.398624 -1.609776e-05 2.942400e-04 1.376497e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1245 - CB_Lyso_152 CZ3_Lyso_158 1 9.356041e-03 7.516982e-05 ; 0.447533 2.911258e-01 3.865952e-01 8.952925e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1246 - CB_Lyso_152 CH2_Lyso_158 1 8.783973e-03 1.062900e-04 ; 0.479145 1.814804e-01 4.584565e-02 7.940300e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1247 - CB_Lyso_152 C_Lyso_158 1 5.043202e-03 6.549432e-05 ; 0.484823 9.708431e-02 8.883245e-03 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1248 - CB_Lyso_152 O_Lyso_158 1 0.000000e+00 4.481759e-06 ; 0.358333 -4.481759e-06 7.975600e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1197 1249 - CB_Lyso_152 N_Lyso_159 1 0.000000e+00 1.006410e-05 ; 0.383323 -1.006410e-05 1.531775e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1250 - CB_Lyso_152 CA_Lyso_159 1 0.000000e+00 8.500228e-05 ; 0.457916 -8.500228e-05 1.892100e-04 0.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1251 - CB_Lyso_152 CB_Lyso_159 1 0.000000e+00 4.631718e-05 ; 0.435323 -4.631718e-05 6.602250e-05 1.242500e-05 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1197 1252 - CB_Lyso_152 OD1_Lyso_159 1 0.000000e+00 4.619563e-06 ; 0.359239 -4.619563e-06 1.134800e-04 1.429350e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1197 1254 - CB_Lyso_152 OD2_Lyso_159 1 0.000000e+00 4.619563e-06 ; 0.359239 -4.619563e-06 1.134800e-04 1.429350e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1197 1255 - CB_Lyso_152 N_Lyso_160 1 0.000000e+00 7.766730e-06 ; 0.375134 -7.766730e-06 1.137667e-03 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1258 - CB_Lyso_152 CA_Lyso_160 1 3.163787e-02 8.139159e-04 ; 0.543328 3.074504e-01 5.310281e-01 3.305125e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1197 1259 - CB_Lyso_152 CB_Lyso_160 1 9.909096e-03 7.445686e-05 ; 0.442566 3.296881e-01 8.183068e-01 7.517475e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1197 1260 - CB_Lyso_152 O_Lyso_160 1 0.000000e+00 5.098502e-06 ; 0.362204 -5.098502e-06 2.988200e-04 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1197 1262 - CB_Lyso_152 N_Lyso_161 1 0.000000e+00 8.763633e-06 ; 0.378928 -8.763633e-06 4.765825e-04 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1197 1263 - CB_Lyso_152 CG_Lyso_161 1 3.998340e-03 5.616197e-05 ; 0.491202 7.116346e-02 5.366232e-03 8.408500e-05 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1266 - CB_Lyso_152 CD1_Lyso_161 1 8.641327e-03 6.286485e-05 ; 0.440188 2.969566e-01 4.330094e-01 3.274775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1267 - CB_Lyso_152 CD2_Lyso_161 1 8.641327e-03 6.286485e-05 ; 0.440188 2.969566e-01 4.330094e-01 3.274775e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1268 - CB_Lyso_152 CE1_Lyso_161 1 6.649957e-03 3.646511e-05 ; 0.419930 3.031797e-01 4.887108e-01 3.910550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1269 - CB_Lyso_152 CE2_Lyso_161 1 6.649957e-03 3.646511e-05 ; 0.419930 3.031797e-01 4.887108e-01 3.910550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1270 - CB_Lyso_152 CZ_Lyso_161 1 1.291299e-02 1.830623e-04 ; 0.491959 2.277167e-01 1.126588e-01 4.998900e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1197 1271 - CB_Lyso_152 OH_Lyso_161 1 2.012815e-03 1.112568e-05 ; 0.420488 9.103767e-02 7.897827e-03 3.165675e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1197 1272 -OG1_Lyso_152 O_Lyso_152 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 1.948019e-02 7.570327e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1198 1201 -OG1_Lyso_152 N_Lyso_153 1 0.000000e+00 3.559845e-06 ; 0.351522 -3.559845e-06 3.940368e-01 6.502856e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1198 1202 -OG1_Lyso_152 CA_Lyso_153 1 0.000000e+00 2.692055e-05 ; 0.416077 -2.692055e-05 3.825516e-02 4.699379e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1203 -OG1_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.429129e-06 ; 0.325779 -1.429129e-06 1.640165e-03 3.853294e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1198 1204 -OG1_Lyso_152 CB_Lyso_155 1 0.000000e+00 7.520836e-06 ; 0.374130 -7.520836e-06 6.592500e-06 9.406817e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1220 -OG1_Lyso_152 OG1_Lyso_155 1 0.000000e+00 7.448013e-07 ; 0.308558 -7.448013e-07 1.606100e-04 3.943342e-03 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 1198 1221 -OG1_Lyso_152 CA_Lyso_157 1 0.000000e+00 6.796176e-06 ; 0.370984 -6.796176e-06 3.961300e-04 8.017025e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1230 -OG1_Lyso_152 O_Lyso_157 1 6.858497e-04 4.417584e-07 ; 0.293873 2.662031e-01 2.381133e-01 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1198 1235 -OG1_Lyso_152 N_Lyso_158 1 0.000000e+00 8.768454e-07 ; 0.312783 -8.768454e-07 1.589425e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1198 1236 -OG1_Lyso_152 CA_Lyso_158 1 6.544945e-03 4.578831e-05 ; 0.437329 2.338824e-01 1.270089e-01 2.499525e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1237 -OG1_Lyso_152 CB_Lyso_158 1 0.000000e+00 4.013729e-06 ; 0.355055 -4.013729e-06 7.238750e-05 2.916525e-04 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1198 1238 -OG1_Lyso_152 CD2_Lyso_158 1 0.000000e+00 1.735732e-06 ; 0.331098 -1.735732e-06 4.322500e-05 2.501850e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1241 -OG1_Lyso_152 CE3_Lyso_158 1 2.417767e-03 6.853808e-06 ; 0.376201 2.132244e-01 8.499180e-02 1.327500e-05 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1244 -OG1_Lyso_152 CZ3_Lyso_158 1 1.686362e-03 3.413971e-06 ; 0.355673 2.082485e-01 7.715347e-02 1.862800e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1246 -OG1_Lyso_152 CH2_Lyso_158 1 0.000000e+00 1.336885e-06 ; 0.323972 -1.336885e-06 4.350925e-04 7.431400e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1247 -OG1_Lyso_152 O_Lyso_158 1 0.000000e+00 3.961432e-07 ; 0.292744 -3.961432e-07 7.413675e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1198 1249 -OG1_Lyso_152 N_Lyso_159 1 0.000000e+00 8.991015e-07 ; 0.313437 -8.991015e-07 1.272975e-04 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1198 1250 -OG1_Lyso_152 CA_Lyso_159 1 0.000000e+00 8.542559e-06 ; 0.378122 -8.542559e-06 5.291750e-05 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1251 -OG1_Lyso_152 C_Lyso_159 1 0.000000e+00 1.911267e-06 ; 0.333767 -1.911267e-06 1.564500e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1256 -OG1_Lyso_152 CA_Lyso_160 1 7.808902e-03 4.994398e-05 ; 0.430840 3.052368e-01 5.086555e-01 0.000000e+00 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1198 1259 -OG1_Lyso_152 CB_Lyso_160 1 1.487279e-03 1.680902e-06 ; 0.322744 3.289899e-01 8.072715e-01 2.942500e-06 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1198 1260 -OG1_Lyso_152 C_Lyso_160 1 4.879017e-04 7.336279e-07 ; 0.338473 8.112017e-02 6.512595e-03 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1261 -OG1_Lyso_152 O_Lyso_160 1 0.000000e+00 4.330582e-07 ; 0.294925 -4.330582e-07 3.787600e-04 0.000000e+00 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1198 1262 -OG1_Lyso_152 CB_Lyso_161 1 1.045232e-03 3.108827e-06 ; 0.379225 8.785551e-02 7.423935e-03 0.000000e+00 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1198 1265 -OG1_Lyso_152 CG_Lyso_161 1 2.509675e-03 1.051051e-05 ; 0.401484 1.498136e-01 2.476691e-02 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1266 -OG1_Lyso_152 CD1_Lyso_161 1 1.229019e-03 1.264045e-06 ; 0.317712 2.987406e-01 4.482949e-01 2.036775e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1267 -OG1_Lyso_152 CD2_Lyso_161 1 1.229019e-03 1.264045e-06 ; 0.317712 2.987406e-01 4.482949e-01 2.036775e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1268 -OG1_Lyso_152 CE1_Lyso_161 1 1.046492e-03 9.024919e-07 ; 0.308521 3.033669e-01 4.904933e-01 3.578700e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1269 -OG1_Lyso_152 CE2_Lyso_161 1 1.046492e-03 9.024919e-07 ; 0.308521 3.033669e-01 4.904933e-01 3.578700e-04 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1270 -OG1_Lyso_152 CZ_Lyso_161 1 3.323851e-03 1.136172e-05 ; 0.388121 2.430968e-01 1.519325e-01 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1198 1271 -OG1_Lyso_152 OH_Lyso_161 1 4.126530e-04 3.756047e-07 ; 0.311309 1.133389e-01 1.218546e-02 0.000000e+00 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 1198 1272 -CG2_Lyso_152 O_Lyso_152 1 0.000000e+00 3.032270e-06 ; 0.346854 -3.032270e-06 9.996259e-01 9.232277e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1199 1201 -CG2_Lyso_152 N_Lyso_153 1 0.000000e+00 9.827152e-06 ; 0.382562 -9.827152e-06 9.995861e-01 9.628921e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1199 1202 -CG2_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.440793e-05 ; 0.433799 -4.440793e-05 9.669185e-01 6.484241e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1203 -CG2_Lyso_152 CB_Lyso_153 1 0.000000e+00 8.260886e-05 ; 0.456827 -8.260886e-05 1.518403e-02 7.689533e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1199 1204 -CG2_Lyso_152 CA_Lyso_155 1 0.000000e+00 2.478483e-05 ; 0.413221 -2.478483e-05 8.029000e-05 1.294859e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1219 -CG2_Lyso_152 CB_Lyso_155 1 0.000000e+00 2.388557e-05 ; 0.411950 -2.388557e-05 4.388897e-03 1.414065e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1220 -CG2_Lyso_152 OG1_Lyso_155 1 0.000000e+00 3.677153e-05 ; 0.427031 -3.677153e-05 2.319359e-02 7.413945e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1199 1221 -CG2_Lyso_152 N_Lyso_156 1 2.177120e-03 1.481807e-05 ; 0.435330 7.996738e-02 6.368230e-03 9.353000e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1199 1225 -CG2_Lyso_152 CA_Lyso_156 1 1.299793e-02 1.507061e-04 ; 0.475747 2.802578e-01 4.093003e-01 1.758970e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1199 1226 -CG2_Lyso_152 C_Lyso_156 1 7.102975e-03 5.906211e-05 ; 0.450103 2.135559e-01 8.554153e-02 1.779250e-05 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1227 -CG2_Lyso_152 O_Lyso_156 1 0.000000e+00 2.182866e-06 ; 0.337483 -2.182866e-06 6.802000e-05 3.778950e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1199 1228 -CG2_Lyso_152 N_Lyso_157 1 6.229390e-03 3.733946e-05 ; 0.426207 2.598143e-01 2.102955e-01 2.224725e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1199 1229 -CG2_Lyso_152 CA_Lyso_157 1 1.884634e-02 2.680403e-04 ; 0.492223 3.312789e-01 8.440157e-01 1.317482e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1230 -CG2_Lyso_152 CB_Lyso_157 1 0.000000e+00 3.672007e-05 ; 0.426981 -3.672007e-05 8.984000e-05 3.340223e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1231 -CG2_Lyso_152 C_Lyso_157 1 6.892424e-03 3.550640e-05 ; 0.415581 3.344855e-01 8.983184e-01 2.500850e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1234 -CG2_Lyso_152 O_Lyso_157 1 1.627738e-03 1.951615e-06 ; 0.325938 3.394023e-01 9.884452e-01 2.501925e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1199 1235 -CG2_Lyso_152 N_Lyso_158 1 4.266188e-03 2.535870e-05 ; 0.425613 1.794292e-01 4.405306e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1199 1236 -CG2_Lyso_152 CA_Lyso_158 1 1.284162e-02 1.231966e-04 ; 0.460960 3.346425e-01 9.010637e-01 1.989250e-05 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1237 -CG2_Lyso_152 CB_Lyso_158 1 7.512238e-03 9.184250e-05 ; 0.479968 1.536155e-01 2.666727e-02 4.997900e-04 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1199 1238 -CG2_Lyso_152 CG_Lyso_158 1 2.995157e-03 2.500791e-05 ; 0.450412 8.968128e-02 7.692240e-03 2.862500e-06 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1239 -CG2_Lyso_152 CD1_Lyso_158 1 0.000000e+00 8.487937e-06 ; 0.377920 -8.487937e-06 6.970000e-06 7.990250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1240 -CG2_Lyso_152 CD2_Lyso_158 1 7.162574e-03 4.594621e-05 ; 0.431052 2.791441e-01 3.062463e-01 4.618700e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1241 -CG2_Lyso_152 CE2_Lyso_158 1 5.383719e-03 4.206989e-05 ; 0.445466 1.722397e-01 3.830547e-02 5.791450e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1243 -CG2_Lyso_152 CE3_Lyso_158 1 3.451335e-03 9.035675e-06 ; 0.371246 3.295745e-01 8.164998e-01 7.794700e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1244 -CG2_Lyso_152 CZ2_Lyso_158 1 5.505067e-03 3.865950e-05 ; 0.437605 1.959788e-01 6.077674e-02 7.505800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1245 -CG2_Lyso_152 CZ3_Lyso_158 1 2.473196e-03 4.706466e-06 ; 0.352024 3.249093e-01 7.456905e-01 7.498800e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1246 -CG2_Lyso_152 CH2_Lyso_158 1 4.324810e-03 1.663730e-05 ; 0.395840 2.810549e-01 3.178390e-01 9.710500e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1247 -CG2_Lyso_152 C_Lyso_158 1 2.911999e-03 1.288737e-05 ; 0.405193 1.644971e-01 3.295142e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1248 -CG2_Lyso_152 O_Lyso_158 1 8.828137e-04 1.815120e-06 ; 0.356593 1.073428e-01 1.084438e-02 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1199 1249 -CG2_Lyso_152 C_Lyso_159 1 0.000000e+00 8.210509e-06 ; 0.376875 -8.210509e-06 1.027500e-05 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1256 -CG2_Lyso_152 N_Lyso_160 1 2.489700e-03 1.360856e-05 ; 0.419705 1.138733e-01 1.231274e-02 0.000000e+00 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1199 1258 -CG2_Lyso_152 CA_Lyso_160 1 6.420844e-03 5.990613e-05 ; 0.458824 1.720493e-01 3.816391e-02 2.498800e-04 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1199 1259 -CG2_Lyso_152 CB_Lyso_160 1 1.855011e-03 4.282137e-06 ; 0.363540 2.008965e-01 6.687558e-02 2.755700e-04 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1199 1260 -CG2_Lyso_152 CB_Lyso_161 1 4.601077e-03 5.572355e-05 ; 0.479214 9.497740e-02 8.526655e-03 0.000000e+00 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1199 1265 -CG2_Lyso_152 CG_Lyso_161 1 3.973656e-03 2.925761e-05 ; 0.441071 1.349217e-01 1.853996e-02 0.000000e+00 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1266 -CG2_Lyso_152 CD1_Lyso_161 1 2.421104e-03 5.806520e-06 ; 0.365862 2.523777e-01 1.819816e-01 2.497350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1267 -CG2_Lyso_152 CD2_Lyso_161 1 2.421104e-03 5.806520e-06 ; 0.365862 2.523777e-01 1.819816e-01 2.497350e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1268 -CG2_Lyso_152 CE1_Lyso_161 1 2.698199e-03 6.753767e-06 ; 0.368478 2.694895e-01 2.538269e-01 2.499075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1269 -CG2_Lyso_152 CE2_Lyso_161 1 2.698199e-03 6.753767e-06 ; 0.368478 2.694895e-01 2.538269e-01 2.499075e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1270 -CG2_Lyso_152 CZ_Lyso_161 1 4.256557e-03 3.097283e-05 ; 0.440204 1.462433e-01 2.310577e-02 2.498250e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1199 1271 -CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 2.357633e-06 ; 0.339656 -2.357633e-06 5.503275e-04 2.499850e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1199 1272 - C_Lyso_152 O_Lyso_153 1 0.000000e+00 7.478926e-06 ; 0.373956 -7.478926e-06 9.990117e-01 8.705696e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1200 1206 - C_Lyso_152 N_Lyso_154 1 0.000000e+00 9.822174e-07 ; 0.315755 -9.822174e-07 9.999960e-01 9.147981e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1200 1207 - C_Lyso_152 CA_Lyso_154 1 0.000000e+00 4.537093e-06 ; 0.358700 -4.537093e-06 9.999996e-01 7.227036e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1200 1208 - C_Lyso_152 CB_Lyso_154 1 0.000000e+00 1.380539e-05 ; 0.393554 -1.380539e-05 4.378567e-01 1.558740e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1200 1209 - C_Lyso_152 CG_Lyso_154 1 0.000000e+00 6.734201e-06 ; 0.370701 -6.734201e-06 3.469000e-04 1.421485e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1200 1210 - C_Lyso_152 C_Lyso_154 1 3.468037e-03 1.696923e-05 ; 0.412031 1.771925e-01 9.188127e-01 2.929763e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1200 1216 - C_Lyso_152 N_Lyso_155 1 2.325382e-03 4.763454e-06 ; 0.356373 2.837963e-01 9.968187e-01 3.998990e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1200 1218 - C_Lyso_152 CA_Lyso_155 1 7.496072e-03 5.226187e-05 ; 0.437078 2.687959e-01 9.992694e-01 5.366555e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1200 1219 - C_Lyso_152 CB_Lyso_155 1 8.922690e-03 8.187283e-05 ; 0.457552 2.431039e-01 9.260218e-01 8.196035e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1200 1220 - C_Lyso_152 OG1_Lyso_155 1 2.114718e-03 4.296302e-06 ; 0.355883 2.602256e-01 7.621127e-01 4.835132e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1200 1221 - C_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.069653e-06 ; 0.335989 -2.069653e-06 1.149107e-03 6.197175e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1200 1222 - C_Lyso_152 C_Lyso_155 1 7.680693e-03 5.075449e-05 ; 0.433191 2.905804e-01 3.825166e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1200 1223 - C_Lyso_152 N_Lyso_156 1 2.961375e-03 6.448725e-06 ; 0.360023 3.399797e-01 9.996044e-01 2.753925e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1200 1225 - C_Lyso_152 CA_Lyso_156 1 6.855531e-03 3.457208e-05 ; 0.414108 3.398573e-01 9.972296e-01 2.474675e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1200 1226 - C_Lyso_152 C_Lyso_156 1 4.853240e-03 3.062167e-05 ; 0.429866 1.922980e-01 5.657870e-02 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1200 1227 - C_Lyso_152 N_Lyso_157 1 3.712815e-03 1.632036e-05 ; 0.404735 2.111625e-01 8.165162e-02 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1200 1229 - C_Lyso_152 CA_Lyso_157 1 1.014242e-02 1.396667e-04 ; 0.489582 1.841322e-01 4.827175e-02 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1200 1230 - C_Lyso_152 O_Lyso_157 1 2.784907e-03 8.498030e-06 ; 0.380848 2.281620e-01 1.136385e-01 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1200 1235 - O_Lyso_152 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1201 1201 - O_Lyso_152 CB_Lyso_153 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999964e-01 9.993114e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1201 1204 - O_Lyso_152 C_Lyso_153 1 0.000000e+00 6.521576e-07 ; 0.305161 -6.521576e-07 9.999947e-01 9.831461e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1201 1205 - O_Lyso_152 O_Lyso_153 1 0.000000e+00 4.144450e-06 ; 0.356005 -4.144450e-06 1.000000e+00 8.661130e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1201 1206 - O_Lyso_152 N_Lyso_154 1 0.000000e+00 1.872915e-06 ; 0.333204 -1.872915e-06 9.990159e-01 5.720333e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1201 1207 - O_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.190781e-06 ; 0.362746 -5.190781e-06 9.913001e-01 4.292208e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1201 1208 - O_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.241891e-06 ; 0.338234 -2.241891e-06 8.979125e-04 1.642003e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1201 1209 - O_Lyso_152 C_Lyso_154 1 1.645629e-03 3.681147e-06 ; 0.361639 1.839165e-01 7.967460e-01 2.229157e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1201 1216 - O_Lyso_152 O_Lyso_154 1 1.859185e-03 1.108915e-05 ; 0.425856 7.792685e-02 3.258783e-01 7.160799e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1201 1217 - O_Lyso_152 N_Lyso_155 1 6.502874e-04 4.183652e-07 ; 0.293816 2.526941e-01 9.797043e-01 7.195943e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1201 1218 - O_Lyso_152 CA_Lyso_155 1 2.156410e-03 5.083258e-06 ; 0.364811 2.286971e-01 9.981661e-01 1.169097e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1201 1219 - O_Lyso_152 CB_Lyso_155 1 3.723927e-03 1.552864e-05 ; 0.401195 2.232590e-01 9.168026e-01 1.193571e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1201 1220 - O_Lyso_152 OG1_Lyso_155 1 7.738577e-04 6.251147e-07 ; 0.305176 2.394983e-01 7.938215e-01 7.536230e-03 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1201 1221 - O_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.852093e-06 ; 0.345088 -2.852093e-06 2.766600e-04 1.112846e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1201 1222 - O_Lyso_152 C_Lyso_155 1 2.471580e-03 4.500931e-06 ; 0.349452 3.393023e-01 9.865248e-01 3.201650e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1201 1223 - O_Lyso_152 O_Lyso_155 1 5.739692e-03 4.089115e-05 ; 0.438655 2.014132e-01 2.404056e-01 4.786362e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1201 1224 - O_Lyso_152 N_Lyso_156 1 3.702614e-04 1.008040e-07 ; 0.254582 3.400000e-01 1.000000e+00 7.131025e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1201 1225 - O_Lyso_152 CA_Lyso_156 1 9.678171e-04 6.887291e-07 ; 0.298797 3.399994e-01 9.999890e-01 5.939650e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1201 1226 - O_Lyso_152 C_Lyso_156 1 2.522821e-03 4.817766e-06 ; 0.352230 3.302684e-01 8.275925e-01 2.500975e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1201 1227 - O_Lyso_152 O_Lyso_156 1 5.639492e-03 3.282480e-05 ; 0.424125 2.422244e-01 1.493768e-01 5.086175e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1201 1228 - O_Lyso_152 N_Lyso_157 1 1.527021e-03 1.849281e-06 ; 0.326482 3.152297e-01 6.177527e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1201 1229 - O_Lyso_152 CA_Lyso_157 1 6.779303e-03 4.392573e-05 ; 0.431773 2.615719e-01 2.176072e-01 0.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1201 1230 - O_Lyso_152 CB_Lyso_157 1 0.000000e+00 6.217779e-06 ; 0.368245 -6.217779e-06 5.031000e-05 2.501275e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1201 1231 - O_Lyso_152 C_Lyso_157 1 1.417913e-03 4.893813e-06 ; 0.388746 1.027050e-01 9.909205e-03 0.000000e+00 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1201 1234 - O_Lyso_152 O_Lyso_157 1 3.591528e-03 9.610237e-06 ; 0.372600 3.355555e-01 9.172043e-01 2.499200e-04 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1201 1235 - O_Lyso_152 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1201 1249 - O_Lyso_152 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1201 1254 - O_Lyso_152 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1201 1255 - O_Lyso_152 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1201 1257 - O_Lyso_152 CB_Lyso_160 1 0.000000e+00 2.725374e-06 ; 0.343784 -2.725374e-06 6.265000e-06 0.000000e+00 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1201 1260 - O_Lyso_152 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1201 1262 - O_Lyso_152 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1201 1274 - O_Lyso_152 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1201 1283 - O_Lyso_152 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1201 1284 - N_Lyso_153 CA_Lyso_154 1 0.000000e+00 4.380840e-06 ; 0.357654 -4.380840e-06 1.000000e+00 9.997226e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1202 1208 - N_Lyso_153 CB_Lyso_154 1 0.000000e+00 5.987743e-06 ; 0.367089 -5.987743e-06 5.227098e-01 2.037028e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1202 1209 - N_Lyso_153 CG_Lyso_154 1 0.000000e+00 4.250890e-06 ; 0.356758 -4.250890e-06 1.198475e-04 1.119614e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1202 1210 - N_Lyso_153 C_Lyso_154 1 1.885962e-03 9.614894e-06 ; 0.414860 9.248288e-02 2.368096e-01 3.920842e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1202 1216 - N_Lyso_153 N_Lyso_155 1 3.111937e-03 1.105934e-05 ; 0.390646 2.189134e-01 3.384244e-01 4.794390e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1202 1218 - N_Lyso_153 CA_Lyso_155 1 7.789181e-03 9.133415e-05 ; 0.476640 1.660697e-01 5.058576e-02 2.002470e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1202 1219 - N_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.129378e-05 ; 0.387023 -1.129378e-05 1.677700e-04 4.308462e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1202 1220 - N_Lyso_153 OG1_Lyso_155 1 0.000000e+00 9.461319e-07 ; 0.314772 -9.461319e-07 1.229850e-04 2.077182e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1202 1221 - N_Lyso_153 N_Lyso_156 1 1.200346e-03 4.526814e-06 ; 0.394531 7.957194e-02 6.319450e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1202 1225 - N_Lyso_153 CA_Lyso_156 1 3.410465e-03 2.564137e-05 ; 0.442610 1.134033e-01 1.220074e-02 3.807325e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1202 1226 - CA_Lyso_153 CB_Lyso_154 1 0.000000e+00 5.277068e-05 ; 0.440081 -5.277068e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1203 1209 - CA_Lyso_153 CG_Lyso_154 1 0.000000e+00 3.220808e-04 ; 0.511678 -3.220808e-04 1.354467e-01 8.648145e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1203 1210 - CA_Lyso_153 CD_Lyso_154 1 0.000000e+00 4.265660e-05 ; 0.432347 -4.265660e-05 1.030550e-04 3.158279e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1203 1211 - CA_Lyso_153 C_Lyso_154 1 0.000000e+00 1.019582e-05 ; 0.383738 -1.019582e-05 1.000000e+00 9.999877e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1203 1216 - CA_Lyso_153 O_Lyso_154 1 0.000000e+00 4.020057e-05 ; 0.430215 -4.020057e-05 1.475859e-01 6.496261e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1203 1217 - CA_Lyso_153 N_Lyso_155 1 0.000000e+00 5.838989e-06 ; 0.366321 -5.838989e-06 9.999702e-01 5.048632e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1203 1218 - CA_Lyso_153 CA_Lyso_155 1 0.000000e+00 4.880970e-05 ; 0.437229 -4.880970e-05 9.998836e-01 4.770657e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1203 1219 - CA_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.625556e-04 ; 0.483337 -1.625556e-04 2.622878e-01 2.200152e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1203 1220 - CA_Lyso_153 OG1_Lyso_155 1 0.000000e+00 4.405982e-06 ; 0.357825 -4.405982e-06 9.325800e-04 6.324215e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1203 1221 - CA_Lyso_153 C_Lyso_155 1 4.680163e-03 6.735062e-05 ; 0.493189 8.130559e-02 1.301716e-01 2.678482e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1203 1223 - CA_Lyso_153 N_Lyso_156 1 5.409792e-03 3.740579e-05 ; 0.436475 1.955971e-01 9.542872e-01 2.127441e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1203 1225 - CA_Lyso_153 CA_Lyso_156 1 1.074712e-02 1.519393e-04 ; 0.491733 1.900441e-01 9.209923e-01 2.287334e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1203 1226 - CA_Lyso_153 C_Lyso_156 1 0.000000e+00 1.392741e-05 ; 0.393842 -1.392741e-05 2.699075e-03 4.205592e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1203 1227 - CA_Lyso_153 N_Lyso_157 1 0.000000e+00 1.134416e-05 ; 0.387166 -1.134416e-05 5.011750e-05 2.496675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1203 1229 - CA_Lyso_153 CA_Lyso_157 1 0.000000e+00 1.345402e-04 ; 0.475778 -1.345402e-04 1.280000e-06 1.045050e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1203 1230 - CB_Lyso_153 CA_Lyso_154 1 0.000000e+00 2.726579e-05 ; 0.416519 -2.726579e-05 9.999960e-01 9.999949e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1204 1208 - CB_Lyso_153 CB_Lyso_154 1 0.000000e+00 1.765515e-05 ; 0.401704 -1.765515e-05 7.972170e-01 4.585486e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1204 1209 - CB_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.138861e-04 ; 0.469216 -1.138861e-04 1.283052e-02 1.504707e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1204 1210 - CB_Lyso_153 CD_Lyso_154 1 0.000000e+00 1.732532e-05 ; 0.401073 -1.732532e-05 3.362500e-06 2.900918e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1204 1211 - CB_Lyso_153 C_Lyso_154 1 0.000000e+00 5.348406e-06 ; 0.363651 -5.348406e-06 5.564450e-04 5.328814e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1204 1216 - CB_Lyso_153 CA_Lyso_156 1 0.000000e+00 1.547075e-05 ; 0.397307 -1.547075e-05 1.486550e-04 2.076391e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1204 1226 - C_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.242854e-04 ; 0.472645 -1.242854e-04 9.998959e-01 9.994327e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1205 1210 - C_Lyso_153 CD_Lyso_154 1 0.000000e+00 6.975226e-06 ; 0.371789 -6.975226e-06 4.031120e-03 4.337930e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1205 1211 - C_Lyso_153 O_Lyso_154 1 0.000000e+00 4.476476e-06 ; 0.358298 -4.476476e-06 9.998592e-01 8.860538e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1205 1217 - C_Lyso_153 N_Lyso_155 1 0.000000e+00 1.387146e-06 ; 0.324970 -1.387146e-06 1.000000e+00 9.517484e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1205 1218 - C_Lyso_153 CA_Lyso_155 1 0.000000e+00 8.790663e-06 ; 0.379026 -8.790663e-06 1.000000e+00 7.712171e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1205 1219 - C_Lyso_153 CB_Lyso_155 1 0.000000e+00 5.309048e-05 ; 0.440303 -5.309048e-05 1.669292e-01 2.663236e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1205 1220 - C_Lyso_153 OG1_Lyso_155 1 0.000000e+00 1.653875e-06 ; 0.329768 -1.653875e-06 1.082250e-05 4.581410e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1205 1221 - C_Lyso_153 C_Lyso_155 1 2.464300e-03 1.448510e-05 ; 0.424820 1.048107e-01 2.813180e-01 3.664956e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1205 1223 - C_Lyso_153 N_Lyso_156 1 2.045535e-03 5.517974e-06 ; 0.373103 1.895720e-01 8.259466e-01 2.070199e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1205 1225 - C_Lyso_153 CA_Lyso_156 1 4.998053e-03 3.689390e-05 ; 0.441258 1.692728e-01 3.739189e-01 1.390800e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1205 1226 - O_Lyso_153 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1206 - O_Lyso_153 CB_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999903e-01 9.999089e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1206 1209 - O_Lyso_153 CG_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.269049e-02 6.443619e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1206 1210 - O_Lyso_153 CD_Lyso_154 1 0.000000e+00 4.355287e-06 ; 0.357480 -4.355287e-06 7.468750e-05 1.666482e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1206 1211 - O_Lyso_153 C_Lyso_154 1 0.000000e+00 4.945269e-07 ; 0.298206 -4.945269e-07 1.000000e+00 9.805455e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1206 1216 - O_Lyso_153 O_Lyso_154 1 0.000000e+00 2.689452e-06 ; 0.343404 -2.689452e-06 1.000000e+00 8.617126e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1206 1217 - O_Lyso_153 N_Lyso_155 1 0.000000e+00 2.424357e-06 ; 0.340447 -2.424357e-06 9.712113e-01 6.068880e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1206 1218 - O_Lyso_153 CA_Lyso_155 1 0.000000e+00 9.900505e-06 ; 0.382800 -9.900505e-06 8.171622e-01 4.465617e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1206 1219 - O_Lyso_153 CB_Lyso_155 1 0.000000e+00 4.519873e-06 ; 0.358586 -4.519873e-06 9.430725e-04 2.284167e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1206 1220 - O_Lyso_153 C_Lyso_155 1 1.058118e-03 2.695876e-06 ; 0.369568 1.038265e-01 1.372668e-01 1.822839e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1206 1223 - O_Lyso_153 O_Lyso_155 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.177930e-02 6.308928e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1206 1224 - O_Lyso_153 N_Lyso_156 1 5.242993e-04 3.909132e-07 ; 0.301127 1.757997e-01 4.181584e-01 1.369961e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1206 1225 - O_Lyso_153 CA_Lyso_156 1 1.373753e-03 3.227560e-06 ; 0.364609 1.461783e-01 2.151396e-01 1.253839e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1206 1226 - O_Lyso_153 C_Lyso_156 1 0.000000e+00 1.297004e-06 ; 0.323156 -1.297004e-06 3.137250e-05 1.325285e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1206 1227 - O_Lyso_153 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1228 - O_Lyso_153 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1235 - O_Lyso_153 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1249 - O_Lyso_153 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1206 1254 - O_Lyso_153 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1206 1255 - O_Lyso_153 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1257 - O_Lyso_153 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1262 - O_Lyso_153 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1206 1274 - O_Lyso_153 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1206 1283 - O_Lyso_153 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1206 1284 - N_Lyso_154 CD_Lyso_154 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.651695e-01 9.436989e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1207 1211 - N_Lyso_154 NE_Lyso_154 1 0.000000e+00 1.918919e-06 ; 0.333878 -1.918919e-06 7.500000e-08 6.748996e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1207 1212 - N_Lyso_154 NH1_Lyso_154 1 0.000000e+00 2.312905e-06 ; 0.339115 -2.312905e-06 9.250000e-08 4.809167e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1207 1214 - N_Lyso_154 NH2_Lyso_154 1 0.000000e+00 2.312905e-06 ; 0.339115 -2.312905e-06 9.250000e-08 4.809167e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1207 1215 - N_Lyso_154 CA_Lyso_155 1 0.000000e+00 5.994960e-06 ; 0.367126 -5.994960e-06 1.000000e+00 9.999155e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1207 1219 - N_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.534128e-05 ; 0.397029 -1.534128e-05 8.351789e-01 3.416564e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1207 1220 - N_Lyso_154 OG1_Lyso_155 1 0.000000e+00 6.892536e-07 ; 0.306571 -6.892536e-07 7.655750e-05 4.116607e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1207 1221 - N_Lyso_154 CG2_Lyso_155 1 0.000000e+00 1.578910e-06 ; 0.328496 -1.578910e-06 4.934050e-03 1.006411e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1207 1222 - N_Lyso_154 C_Lyso_155 1 0.000000e+00 4.070551e-06 ; 0.355471 -4.070551e-06 4.170902e-02 6.048767e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1207 1223 - N_Lyso_154 N_Lyso_156 1 1.381789e-03 4.686197e-06 ; 0.387611 1.018599e-01 1.750131e-01 2.414692e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1207 1225 - N_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.043821e-06 ; 0.355276 -4.043821e-06 2.662337e-03 5.158175e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1207 1226 - CA_Lyso_154 NE_Lyso_154 1 0.000000e+00 3.096313e-05 ; 0.420956 -3.096313e-05 9.999276e-01 9.993104e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1208 1212 - CA_Lyso_154 CZ_Lyso_154 1 0.000000e+00 2.295989e-05 ; 0.410595 -2.295989e-05 3.799606e-01 5.353209e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1208 1213 - CA_Lyso_154 NH1_Lyso_154 1 0.000000e+00 4.711838e-05 ; 0.435946 -4.711838e-05 9.377921e-02 7.669840e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1208 1214 - CA_Lyso_154 NH2_Lyso_154 1 0.000000e+00 4.711838e-05 ; 0.435946 -4.711838e-05 9.377921e-02 7.669840e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1208 1215 - CA_Lyso_154 CB_Lyso_155 1 0.000000e+00 7.249108e-05 ; 0.451881 -7.249108e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1208 1220 - CA_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.561104e-05 ; 0.397606 -1.561104e-05 7.073069e-01 7.766154e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1208 1221 - CA_Lyso_154 CG2_Lyso_155 1 0.000000e+00 1.951970e-05 ; 0.405079 -1.951970e-05 9.968366e-01 7.436224e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1208 1222 - CA_Lyso_154 C_Lyso_155 1 0.000000e+00 1.947759e-05 ; 0.405006 -1.947759e-05 9.999962e-01 9.999950e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1208 1223 - CA_Lyso_154 O_Lyso_155 1 0.000000e+00 4.998515e-06 ; 0.361607 -4.998515e-06 8.603350e-04 6.527678e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1208 1224 - CA_Lyso_154 N_Lyso_156 1 0.000000e+00 1.489872e-05 ; 0.396061 -1.489872e-05 9.992963e-01 5.819914e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1208 1225 - CA_Lyso_154 CA_Lyso_156 1 0.000000e+00 6.381056e-05 ; 0.447103 -6.381056e-05 4.770907e-01 3.430627e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1208 1226 - CB_Lyso_154 CZ_Lyso_154 1 0.000000e+00 5.237837e-06 ; 0.363019 -5.237837e-06 9.998868e-01 9.992601e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1209 1213 - CB_Lyso_154 NH1_Lyso_154 1 0.000000e+00 1.890833e-06 ; 0.333468 -1.890833e-06 4.028473e-01 5.073773e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1209 1214 - CB_Lyso_154 NH2_Lyso_154 1 0.000000e+00 1.890833e-06 ; 0.333468 -1.890833e-06 4.028473e-01 5.073773e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1209 1215 - CB_Lyso_154 CA_Lyso_155 1 0.000000e+00 2.137145e-05 ; 0.408150 -2.137145e-05 9.999920e-01 9.999939e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1209 1219 - CB_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.300924e-05 ; 0.391611 -1.300924e-05 9.999978e-01 8.861887e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1209 1220 - CB_Lyso_154 OG1_Lyso_155 1 0.000000e+00 3.537634e-06 ; 0.351339 -3.537634e-06 1.818107e-02 6.322319e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1209 1221 - CB_Lyso_154 CG2_Lyso_155 1 1.965225e-03 9.507521e-06 ; 0.411253 1.015540e-01 9.905760e-01 1.374871e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1209 1222 - CB_Lyso_154 C_Lyso_155 1 0.000000e+00 5.286417e-06 ; 0.363298 -5.286417e-06 5.092098e-03 6.519986e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1209 1223 - CG_Lyso_154 NH1_Lyso_154 1 0.000000e+00 3.829807e-06 ; 0.353670 -3.829807e-06 9.999750e-01 9.987661e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1210 1214 - CG_Lyso_154 NH2_Lyso_154 1 0.000000e+00 3.829807e-06 ; 0.353670 -3.829807e-06 9.999750e-01 9.987661e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1210 1215 - CG_Lyso_154 O_Lyso_154 1 0.000000e+00 2.784626e-06 ; 0.344401 -2.784626e-06 9.997539e-01 9.667229e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1210 1217 - CG_Lyso_154 N_Lyso_155 1 0.000000e+00 7.690902e-06 ; 0.374827 -7.690902e-06 9.999708e-01 9.869019e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1210 1218 - CG_Lyso_154 CA_Lyso_155 1 0.000000e+00 2.782802e-05 ; 0.417228 -2.782802e-05 9.967517e-01 7.912254e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1210 1219 - CG_Lyso_154 CB_Lyso_155 1 0.000000e+00 4.231738e-05 ; 0.432059 -4.231738e-05 9.244096e-01 2.793694e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1210 1220 - CG_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.544040e-06 ; 0.378128 -8.544040e-06 6.409287e-03 4.835467e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1210 1221 - CG_Lyso_154 CG2_Lyso_155 1 2.705544e-03 1.373257e-05 ; 0.414556 1.332593e-01 8.825010e-01 6.612069e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1210 1222 - CG_Lyso_154 C_Lyso_155 1 0.000000e+00 1.075000e-05 ; 0.385435 -1.075000e-05 1.603000e-05 2.693328e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1210 1223 - CD_Lyso_154 C_Lyso_154 1 0.000000e+00 2.712398e-06 ; 0.343647 -2.712398e-06 9.998944e-01 9.946505e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1211 1216 - CD_Lyso_154 O_Lyso_154 1 0.000000e+00 1.798678e-06 ; 0.332083 -1.798678e-06 4.055794e-01 2.804012e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1211 1217 - CD_Lyso_154 N_Lyso_155 1 0.000000e+00 8.230484e-06 ; 0.376951 -8.230484e-06 4.007315e-01 3.139566e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1211 1218 - CD_Lyso_154 CA_Lyso_155 1 0.000000e+00 3.037687e-05 ; 0.420286 -3.037687e-05 5.331717e-01 2.605956e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1211 1219 - CD_Lyso_154 CB_Lyso_155 1 0.000000e+00 3.460933e-05 ; 0.424880 -3.460933e-05 1.475756e-01 6.172428e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1211 1220 - CD_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.157366e-06 ; 0.320103 -1.157366e-06 2.250080e-03 1.453910e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1211 1221 - CD_Lyso_154 CG2_Lyso_155 1 3.466756e-03 1.955975e-05 ; 0.421930 1.536113e-01 4.775060e-01 2.408398e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1211 1222 - CD_Lyso_154 C_Lyso_155 1 0.000000e+00 6.124210e-06 ; 0.367779 -6.124210e-06 1.216700e-04 4.471726e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1211 1223 - NE_Lyso_154 C_Lyso_154 1 0.000000e+00 2.922280e-07 ; 0.285415 -2.922280e-07 8.240336e-02 8.129405e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1212 1216 - NE_Lyso_154 O_Lyso_154 1 0.000000e+00 1.412850e-07 ; 0.268642 -1.412850e-07 1.326391e-02 1.620232e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1212 1217 - NE_Lyso_154 N_Lyso_155 1 0.000000e+00 9.241077e-07 ; 0.314155 -9.241077e-07 6.368110e-03 1.600829e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1212 1218 - NE_Lyso_154 CA_Lyso_155 1 0.000000e+00 3.958963e-06 ; 0.354649 -3.958963e-06 2.677256e-02 1.374413e-02 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1212 1219 - NE_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.330556e-05 ; 0.392346 -1.330556e-05 2.148538e-02 7.266437e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1212 1220 - NE_Lyso_154 OG1_Lyso_155 1 0.000000e+00 9.462577e-07 ; 0.314775 -9.462577e-07 2.187875e-04 3.699900e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1212 1221 - NE_Lyso_154 CG2_Lyso_155 1 1.747053e-03 4.501081e-06 ; 0.370256 1.695257e-01 1.931911e-01 7.150545e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1212 1222 - CZ_Lyso_154 C_Lyso_154 1 1.719728e-03 7.145919e-06 ; 0.400959 1.034669e-01 4.376417e-02 5.852457e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1213 1216 - CZ_Lyso_154 O_Lyso_154 1 0.000000e+00 2.398353e-06 ; 0.340141 -2.398353e-06 7.493817e-03 3.059750e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1213 1217 - CZ_Lyso_154 N_Lyso_155 1 0.000000e+00 2.327997e-05 ; 0.411069 -2.327997e-05 1.199194e-02 3.493792e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1213 1218 - CZ_Lyso_154 CA_Lyso_155 1 5.912072e-03 5.854386e-05 ; 0.463401 1.492582e-01 1.029774e-01 5.652667e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1213 1219 - CZ_Lyso_154 CB_Lyso_155 1 6.828466e-03 7.078840e-05 ; 0.466953 1.646737e-01 1.549909e-01 6.304245e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1213 1220 - CZ_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.659925e-06 ; 0.329868 -1.659925e-06 1.998975e-04 4.010150e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1213 1221 - CZ_Lyso_154 CG2_Lyso_155 1 1.273385e-03 2.145864e-06 ; 0.344964 1.889109e-01 2.547874e-01 6.468765e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1213 1222 - CZ_Lyso_154 C_Lyso_155 1 0.000000e+00 4.457624e-06 ; 0.358172 -4.457624e-06 1.596750e-05 1.808887e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1213 1223 -NH1_Lyso_154 C_Lyso_154 1 6.753055e-04 1.449199e-06 ; 0.359146 7.867061e-02 1.252195e-02 2.712045e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1214 1216 -NH1_Lyso_154 CA_Lyso_155 1 3.378960e-03 2.164057e-05 ; 0.430938 1.318977e-01 5.820076e-02 4.477645e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1214 1219 -NH1_Lyso_154 CB_Lyso_155 1 5.094725e-03 3.831364e-05 ; 0.442628 1.693668e-01 1.073278e-01 3.984797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1214 1220 -NH1_Lyso_154 OG1_Lyso_155 1 0.000000e+00 9.964766e-07 ; 0.316135 -9.964766e-07 1.339550e-04 3.738435e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1214 1221 -NH1_Lyso_154 CG2_Lyso_155 1 9.009013e-04 9.700232e-07 ; 0.320148 2.091762e-01 2.263942e-01 3.875855e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1214 1222 -NH1_Lyso_154 C_Lyso_155 1 0.000000e+00 2.309357e-06 ; 0.339071 -2.309357e-06 5.503000e-05 1.844972e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1214 1223 -NH1_Lyso_154 O_Lyso_155 1 0.000000e+00 1.178858e-06 ; 0.320594 -1.178858e-06 1.070000e-06 5.261765e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1214 1224 -NH1_Lyso_154 CG_Lyso_159 1 0.000000e+00 2.866727e-06 ; 0.345236 -2.866727e-06 6.065000e-06 2.340865e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1214 1253 -NH1_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.700110e-07 ; 0.296945 -4.700110e-07 3.647900e-04 1.460252e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1214 1254 -NH1_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.700110e-07 ; 0.296945 -4.700110e-07 3.647900e-04 1.460252e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1214 1255 -NH2_Lyso_154 C_Lyso_154 1 6.753055e-04 1.449199e-06 ; 0.359146 7.867061e-02 1.252195e-02 2.712045e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1215 1216 -NH2_Lyso_154 CA_Lyso_155 1 3.378960e-03 2.164057e-05 ; 0.430938 1.318977e-01 5.820076e-02 4.477645e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1215 1219 -NH2_Lyso_154 CB_Lyso_155 1 5.094725e-03 3.831364e-05 ; 0.442628 1.693668e-01 1.073278e-01 3.984797e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1215 1220 -NH2_Lyso_154 OG1_Lyso_155 1 0.000000e+00 9.964766e-07 ; 0.316135 -9.964766e-07 1.339550e-04 3.738435e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1215 1221 -NH2_Lyso_154 CG2_Lyso_155 1 9.009013e-04 9.700232e-07 ; 0.320148 2.091762e-01 2.263942e-01 3.875855e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1215 1222 -NH2_Lyso_154 C_Lyso_155 1 0.000000e+00 2.309357e-06 ; 0.339071 -2.309357e-06 5.503000e-05 1.844972e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1215 1223 -NH2_Lyso_154 O_Lyso_155 1 0.000000e+00 1.178858e-06 ; 0.320594 -1.178858e-06 1.070000e-06 5.261765e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1215 1224 -NH2_Lyso_154 CG_Lyso_159 1 0.000000e+00 2.866727e-06 ; 0.345236 -2.866727e-06 6.065000e-06 2.340865e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1215 1253 -NH2_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.700110e-07 ; 0.296945 -4.700110e-07 3.647900e-04 1.460252e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1215 1254 -NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.700110e-07 ; 0.296945 -4.700110e-07 3.647900e-04 1.460252e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1215 1255 - C_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.479606e-06 ; 0.373958 -7.479606e-06 9.966491e-01 8.589827e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1216 1221 - C_Lyso_154 CG2_Lyso_155 1 0.000000e+00 4.307524e-06 ; 0.357151 -4.307524e-06 9.999816e-01 9.917903e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1216 1222 - C_Lyso_154 O_Lyso_155 1 0.000000e+00 1.381388e-05 ; 0.393574 -1.381388e-05 9.406288e-01 9.115779e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1216 1224 - C_Lyso_154 N_Lyso_156 1 0.000000e+00 4.207520e-06 ; 0.356453 -4.207520e-06 9.999965e-01 9.910955e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1216 1225 - C_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.225610e-05 ; 0.389669 -1.225610e-05 9.026847e-01 7.491076e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1216 1226 - O_Lyso_154 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1217 - O_Lyso_154 CB_Lyso_155 1 0.000000e+00 9.336613e-06 ; 0.380933 -9.336613e-06 9.999907e-01 1.000000e+00 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1217 1220 - O_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.505001e-07 ; 0.311989 -8.505001e-07 1.994105e-03 6.521356e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1217 1221 - O_Lyso_154 CG2_Lyso_155 1 0.000000e+00 8.998847e-06 ; 0.379766 -8.998847e-06 6.963100e-01 3.515939e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1217 1222 - O_Lyso_154 C_Lyso_155 1 0.000000e+00 1.491491e-06 ; 0.326940 -1.491491e-06 9.999994e-01 9.983067e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1217 1223 - O_Lyso_154 O_Lyso_155 1 0.000000e+00 1.120801e-05 ; 0.386777 -1.120801e-05 9.999121e-01 9.609491e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1217 1224 - O_Lyso_154 N_Lyso_156 1 0.000000e+00 6.688230e-06 ; 0.370490 -6.688230e-06 8.819452e-01 8.678817e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1217 1225 - O_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.603424e-05 ; 0.398493 -1.603424e-05 1.368450e-01 5.035327e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1217 1226 - O_Lyso_154 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1228 - O_Lyso_154 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1235 - O_Lyso_154 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1249 - O_Lyso_154 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1217 1254 - O_Lyso_154 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1217 1255 - O_Lyso_154 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1257 - O_Lyso_154 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1262 - O_Lyso_154 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1217 1274 - O_Lyso_154 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1217 1283 - O_Lyso_154 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1217 1284 - N_Lyso_155 CA_Lyso_156 1 0.000000e+00 2.941771e-06 ; 0.345980 -2.941771e-06 9.999998e-01 9.608218e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1218 1226 - N_Lyso_155 C_Lyso_156 1 0.000000e+00 1.595482e-06 ; 0.328782 -1.595482e-06 2.998500e-05 2.316745e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1218 1227 - N_Lyso_155 N_Lyso_157 1 0.000000e+00 4.623578e-07 ; 0.296539 -4.623578e-07 2.971975e-04 6.554880e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1218 1229 - CA_Lyso_155 C_Lyso_156 1 0.000000e+00 8.284758e-06 ; 0.377158 -8.284758e-06 9.999956e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1219 1227 - CA_Lyso_155 O_Lyso_156 1 0.000000e+00 4.242386e-06 ; 0.356698 -4.242386e-06 3.957992e-03 6.171071e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1219 1228 - CA_Lyso_155 N_Lyso_157 1 0.000000e+00 3.471069e-06 ; 0.350783 -3.471069e-06 1.000000e+00 4.013329e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1219 1229 - CA_Lyso_155 CA_Lyso_157 1 0.000000e+00 2.743996e-05 ; 0.416740 -2.743996e-05 1.000000e+00 3.967793e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1219 1230 - CA_Lyso_155 CB_Lyso_157 1 0.000000e+00 2.638912e-05 ; 0.415386 -2.638912e-05 9.998096e-01 3.255915e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1219 1231 - CA_Lyso_155 OG1_Lyso_157 1 1.816842e-03 7.777002e-06 ; 0.402948 1.061115e-01 9.414948e-01 1.195926e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1219 1232 - CA_Lyso_155 CG2_Lyso_157 1 3.395034e-03 2.990164e-05 ; 0.454439 9.636808e-02 8.985591e-01 1.379482e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1219 1233 - CA_Lyso_155 C_Lyso_157 1 0.000000e+00 1.955602e-05 ; 0.405141 -1.955602e-05 3.681873e-02 2.191351e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1219 1234 - CA_Lyso_155 O_Lyso_157 1 0.000000e+00 1.819831e-05 ; 0.402719 -1.819831e-05 2.967131e-02 3.752566e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1219 1235 - CA_Lyso_155 CA_Lyso_159 1 0.000000e+00 9.161224e-05 ; 0.460783 -9.161224e-05 2.271250e-04 3.144317e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1219 1251 - CA_Lyso_155 CB_Lyso_159 1 1.057674e-02 2.088889e-04 ; 0.519909 1.338839e-01 6.617031e-02 4.897905e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1219 1252 - CA_Lyso_155 CG_Lyso_159 1 0.000000e+00 3.427053e-05 ; 0.424532 -3.427053e-05 2.043332e-02 5.463430e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1219 1253 - CA_Lyso_155 OD1_Lyso_159 1 1.815898e-03 1.129079e-05 ; 0.428817 7.301271e-02 1.542154e-02 3.728497e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1219 1254 - CA_Lyso_155 OD2_Lyso_159 1 1.815898e-03 1.129079e-05 ; 0.428817 7.301271e-02 1.542154e-02 3.728497e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1219 1255 - CA_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.773726e-05 ; 0.417115 -2.773726e-05 4.655575e-04 1.418175e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1219 1260 - CB_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.722026e-05 ; 0.400870 -1.722026e-05 9.999957e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1220 1226 - CB_Lyso_155 C_Lyso_156 1 0.000000e+00 3.889585e-06 ; 0.354127 -3.889585e-06 9.997574e-01 7.163751e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1220 1227 - CB_Lyso_155 O_Lyso_156 1 0.000000e+00 4.443010e-06 ; 0.358074 -4.443010e-06 2.888560e-03 3.843704e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1220 1228 - CB_Lyso_155 N_Lyso_157 1 4.947219e-04 7.672200e-07 ; 0.340220 7.975215e-02 9.998797e-01 2.120504e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1220 1229 - CB_Lyso_155 CA_Lyso_157 1 1.610729e-03 8.290112e-06 ; 0.415518 7.823919e-02 9.999072e-01 2.183876e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1220 1230 - CB_Lyso_155 CB_Lyso_157 1 1.217800e-03 4.369073e-06 ; 0.391263 8.485988e-02 9.999046e-01 1.920061e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1220 1231 - CB_Lyso_155 OG1_Lyso_157 1 3.135115e-04 2.166618e-07 ; 0.297341 1.134135e-01 9.773680e-01 1.077157e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1220 1232 - CB_Lyso_155 CG2_Lyso_157 1 1.702927e-03 5.824617e-06 ; 0.388161 1.244699e-01 9.828421e-01 8.736397e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1220 1233 - CB_Lyso_155 C_Lyso_157 1 5.207529e-03 4.492854e-05 ; 0.452879 1.508972e-01 8.870676e-01 4.716574e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1220 1234 - CB_Lyso_155 O_Lyso_157 1 2.243117e-03 9.811039e-06 ; 0.404399 1.282120e-01 7.592156e-01 6.274972e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1220 1235 - CB_Lyso_155 N_Lyso_158 1 0.000000e+00 1.215842e-05 ; 0.389409 -1.215842e-05 9.226000e-05 5.039212e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1220 1236 - CB_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.399407e-05 ; 0.412106 -2.399407e-05 4.738902e-03 2.251223e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1220 1237 - CB_Lyso_155 N_Lyso_159 1 6.224979e-03 6.738848e-05 ; 0.470336 1.437574e-01 2.201540e-02 6.495525e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1220 1250 - CB_Lyso_155 CA_Lyso_159 1 1.683791e-02 3.804682e-04 ; 0.531706 1.862936e-01 3.694502e-01 9.869662e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1220 1251 - CB_Lyso_155 CB_Lyso_159 1 5.275336e-03 3.262039e-05 ; 0.428423 2.132804e-01 6.291638e-01 9.945020e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1220 1252 - CB_Lyso_155 CG_Lyso_159 1 3.156547e-03 1.376541e-05 ; 0.404200 1.809570e-01 4.115666e-01 1.219704e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1220 1253 - CB_Lyso_155 OD1_Lyso_159 1 7.830755e-04 9.029951e-07 ; 0.323827 1.697703e-01 2.146182e-01 7.905917e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1220 1254 - CB_Lyso_155 OD2_Lyso_159 1 7.830755e-04 9.029951e-07 ; 0.323827 1.697703e-01 2.146182e-01 7.905917e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1220 1255 - CB_Lyso_155 C_Lyso_159 1 0.000000e+00 1.639948e-05 ; 0.399242 -1.639948e-05 2.467425e-04 5.855125e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1220 1256 - CB_Lyso_155 N_Lyso_160 1 0.000000e+00 1.026555e-05 ; 0.383956 -1.026555e-05 1.284800e-04 4.998675e-04 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1220 1258 - CB_Lyso_155 CA_Lyso_160 1 0.000000e+00 6.641954e-05 ; 0.448599 -6.641954e-05 3.421257e-03 3.732672e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1220 1259 - CB_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.462381e-05 ; 0.412996 -2.462381e-05 5.618542e-03 5.945340e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1220 1260 -OG1_Lyso_155 O_Lyso_155 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 9.891158e-01 7.686172e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1221 1224 -OG1_Lyso_155 N_Lyso_156 1 0.000000e+00 5.966440e-07 ; 0.302907 -5.966440e-07 9.960902e-01 6.935166e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1221 1225 -OG1_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.307115e-06 ; 0.323365 -1.307115e-06 9.855137e-01 3.255419e-01 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1221 1226 -OG1_Lyso_155 C_Lyso_156 1 1.065759e-03 2.231615e-06 ; 0.357679 1.272446e-01 9.296222e-01 7.829308e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1221 1227 -OG1_Lyso_155 N_Lyso_157 1 2.386140e-04 8.795523e-08 ; 0.267769 1.618341e-01 9.843856e-01 4.231286e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1221 1229 -OG1_Lyso_155 CA_Lyso_157 1 9.081989e-04 1.348248e-06 ; 0.337752 1.529439e-01 9.861514e-01 5.038826e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1221 1230 -OG1_Lyso_155 CB_Lyso_157 1 8.952827e-04 1.354772e-06 ; 0.338832 1.479088e-01 9.871870e-01 5.562962e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1221 1231 -OG1_Lyso_155 OG1_Lyso_157 1 1.536926e-04 3.424496e-08 ; 0.246220 1.724445e-01 9.619766e-01 3.364087e-02 0.005246 0.001345 5.018430e-07 0.432928 True md_ensemble 1221 1232 -OG1_Lyso_155 CG2_Lyso_157 1 1.293361e-03 2.561234e-06 ; 0.354368 1.632791e-01 6.752483e-01 2.822072e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1221 1233 -OG1_Lyso_155 C_Lyso_157 1 1.805866e-03 3.299145e-06 ; 0.349639 2.471210e-01 8.994371e-01 7.362550e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1221 1234 -OG1_Lyso_155 O_Lyso_157 1 4.136411e-04 2.148395e-07 ; 0.283519 1.991009e-01 9.139194e-01 1.903252e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1221 1235 -OG1_Lyso_155 N_Lyso_158 1 0.000000e+00 9.821169e-07 ; 0.315753 -9.821169e-07 5.561250e-05 1.302735e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1221 1236 -OG1_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.343976e-06 ; 0.339492 -2.343976e-06 1.070295e-03 5.318992e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1221 1237 -OG1_Lyso_155 N_Lyso_159 1 1.428742e-03 4.251654e-06 ; 0.379257 1.200300e-01 1.387868e-02 2.772750e-05 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1221 1250 -OG1_Lyso_155 CA_Lyso_159 1 6.149084e-03 4.473565e-05 ; 0.440190 2.113037e-01 1.536746e-01 2.524280e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1221 1251 -OG1_Lyso_155 CB_Lyso_159 1 1.956625e-03 3.797718e-06 ; 0.353185 2.520186e-01 4.145827e-01 3.085380e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1221 1252 -OG1_Lyso_155 CG_Lyso_159 1 9.727056e-04 1.183956e-06 ; 0.326758 1.997870e-01 1.482436e-01 3.046282e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1221 1253 -OG1_Lyso_155 OD1_Lyso_159 1 1.556678e-04 3.516216e-08 ; 0.246782 1.722907e-01 6.055663e-02 2.124040e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1221 1254 -OG1_Lyso_155 OD2_Lyso_159 1 1.556678e-04 3.516216e-08 ; 0.246782 1.722907e-01 6.055663e-02 2.124040e-03 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1221 1255 -OG1_Lyso_155 C_Lyso_159 1 0.000000e+00 1.679444e-06 ; 0.330190 -1.679444e-06 5.987750e-05 0.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1221 1256 -OG1_Lyso_155 N_Lyso_160 1 0.000000e+00 1.035819e-06 ; 0.317157 -1.035819e-06 3.254750e-05 0.000000e+00 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1221 1258 -OG1_Lyso_155 CB_Lyso_160 1 0.000000e+00 1.798310e-06 ; 0.332077 -1.798310e-06 6.280847e-03 2.010872e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1221 1260 -CG2_Lyso_155 O_Lyso_155 1 0.000000e+00 1.604735e-05 ; 0.398520 -1.604735e-05 9.802336e-01 9.099410e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1222 1224 -CG2_Lyso_155 N_Lyso_156 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.880089e-01 9.539361e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1222 1225 -CG2_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.979535e-04 ; 0.491338 -1.979535e-04 9.390240e-03 4.195830e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1222 1226 -CG2_Lyso_155 C_Lyso_156 1 0.000000e+00 4.680865e-06 ; 0.359634 -4.680865e-06 9.310125e-04 1.777503e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1222 1227 -CG2_Lyso_155 N_Lyso_157 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.486262e-02 5.791386e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1222 1229 -CG2_Lyso_155 CA_Lyso_157 1 6.567124e-03 1.135232e-04 ; 0.508493 9.497422e-02 4.889618e-01 7.712861e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1222 1230 -CG2_Lyso_155 CB_Lyso_157 1 5.406571e-03 6.359911e-05 ; 0.476894 1.149034e-01 8.180757e-01 8.758543e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1222 1231 -CG2_Lyso_155 OG1_Lyso_157 1 1.196281e-03 2.494938e-06 ; 0.357441 1.433992e-01 8.399808e-01 5.167253e-02 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1222 1232 -CG2_Lyso_155 CG2_Lyso_157 1 2.640214e-03 2.072936e-05 ; 0.445818 8.406834e-02 2.493168e-01 4.861749e-02 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1222 1233 -CG2_Lyso_155 C_Lyso_157 1 0.000000e+00 3.784792e-06 ; 0.353322 -3.784792e-06 5.561875e-04 2.159993e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1222 1234 -CG2_Lyso_155 O_Lyso_157 1 0.000000e+00 4.265782e-06 ; 0.356862 -4.265782e-06 3.634975e-03 3.002263e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1222 1235 -CG2_Lyso_155 N_Lyso_159 1 0.000000e+00 3.907514e-06 ; 0.354262 -3.907514e-06 8.120750e-05 3.949100e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1222 1250 -CG2_Lyso_155 CA_Lyso_159 1 1.149068e-02 1.706225e-04 ; 0.495772 1.934616e-01 1.696889e-01 3.943352e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1222 1251 -CG2_Lyso_155 CB_Lyso_159 1 2.890971e-03 9.063864e-06 ; 0.382571 2.305229e-01 4.888621e-01 5.526060e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1222 1252 -CG2_Lyso_155 CG_Lyso_159 1 2.309553e-03 6.353561e-06 ; 0.374324 2.098837e-01 3.491282e-01 5.895387e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1222 1253 -CG2_Lyso_155 OD1_Lyso_159 1 6.934064e-04 6.628895e-07 ; 0.313865 1.813321e-01 1.809950e-01 5.324922e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1222 1254 -CG2_Lyso_155 OD2_Lyso_159 1 6.934064e-04 6.628895e-07 ; 0.313865 1.813321e-01 1.809950e-01 5.324922e-03 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1222 1255 -CG2_Lyso_155 C_Lyso_159 1 0.000000e+00 5.717864e-06 ; 0.365681 -5.717864e-06 3.358650e-04 4.499825e-04 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1222 1256 -CG2_Lyso_155 O_Lyso_159 1 0.000000e+00 2.335682e-06 ; 0.339392 -2.335682e-06 3.474500e-05 4.651300e-04 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1222 1257 -CG2_Lyso_155 N_Lyso_160 1 0.000000e+00 3.976634e-06 ; 0.354780 -3.976634e-06 6.874500e-05 6.611225e-04 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1222 1258 -CG2_Lyso_155 CA_Lyso_160 1 0.000000e+00 2.774129e-05 ; 0.417120 -2.774129e-05 9.601800e-04 2.928167e-03 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1222 1259 -CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.770094e-06 ; 0.382377 -9.770094e-06 2.107382e-03 5.201040e-03 0.005246 0.001345 8.595562e-06 0.548560 True md_ensemble 1222 1260 - C_Lyso_155 O_Lyso_156 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.785171e-01 8.428434e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1223 1228 - C_Lyso_155 N_Lyso_157 1 0.000000e+00 8.711663e-07 ; 0.312614 -8.711663e-07 1.000000e+00 9.306852e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1223 1229 - C_Lyso_155 CA_Lyso_157 1 0.000000e+00 5.582753e-06 ; 0.364953 -5.582753e-06 9.999967e-01 6.643702e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1223 1230 - C_Lyso_155 CB_Lyso_157 1 0.000000e+00 5.499997e-06 ; 0.364499 -5.499997e-06 9.999866e-01 2.894490e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1223 1231 - C_Lyso_155 OG1_Lyso_157 1 1.152943e-03 2.694711e-06 ; 0.364293 1.233227e-01 6.667872e-01 6.060716e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1223 1232 - C_Lyso_155 CG2_Lyso_157 1 1.592576e-03 5.547484e-06 ; 0.389343 1.142995e-01 9.435029e-01 1.022071e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1223 1233 - C_Lyso_155 C_Lyso_157 1 0.000000e+00 1.566812e-06 ; 0.328285 -1.566812e-06 1.290845e-03 4.592739e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1223 1234 - C_Lyso_155 O_Lyso_157 1 0.000000e+00 8.253524e-07 ; 0.311210 -8.253524e-07 2.131000e-04 4.573884e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1223 1235 - C_Lyso_155 OD1_Lyso_159 1 0.000000e+00 1.179454e-06 ; 0.320607 -1.179454e-06 9.347500e-06 1.440450e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1223 1254 - C_Lyso_155 OD2_Lyso_159 1 0.000000e+00 1.179454e-06 ; 0.320607 -1.179454e-06 9.347500e-06 1.440450e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1223 1255 - O_Lyso_155 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1224 1224 - O_Lyso_155 C_Lyso_156 1 0.000000e+00 5.665059e-07 ; 0.301602 -5.665059e-07 9.999979e-01 9.951307e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1224 1227 - O_Lyso_155 O_Lyso_156 1 0.000000e+00 1.538553e-05 ; 0.397124 -1.538553e-05 9.999927e-01 9.467370e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1224 1228 - O_Lyso_155 N_Lyso_157 1 0.000000e+00 9.794497e-07 ; 0.315681 -9.794497e-07 9.997453e-01 4.792792e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1224 1229 - O_Lyso_155 CA_Lyso_157 1 0.000000e+00 4.678015e-06 ; 0.359616 -4.678015e-06 9.783995e-01 2.860520e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1224 1230 - O_Lyso_155 CB_Lyso_157 1 1.835133e-03 7.201537e-06 ; 0.397155 1.169095e-01 9.652014e-01 9.938365e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1224 1231 - O_Lyso_155 OG1_Lyso_157 1 4.271939e-04 4.350400e-07 ; 0.317188 1.048723e-01 2.428702e-01 3.160278e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1224 1232 - O_Lyso_155 CG2_Lyso_157 1 8.688926e-04 1.256897e-06 ; 0.336296 1.501663e-01 9.331583e-01 5.032662e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1224 1233 - O_Lyso_155 O_Lyso_157 1 0.000000e+00 5.371821e-06 ; 0.363784 -5.371821e-06 7.864125e-04 1.600652e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1224 1235 - O_Lyso_155 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1224 1249 - O_Lyso_155 OD1_Lyso_159 1 0.000000e+00 5.484821e-06 ; 0.364416 -5.484821e-06 1.774675e-04 7.261597e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1224 1254 - O_Lyso_155 OD2_Lyso_159 1 0.000000e+00 5.484821e-06 ; 0.364416 -5.484821e-06 1.774675e-04 7.261597e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1224 1255 - O_Lyso_155 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1224 1257 - O_Lyso_155 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1224 1262 - O_Lyso_155 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1224 1274 - O_Lyso_155 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1224 1283 - O_Lyso_155 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1224 1284 - N_Lyso_156 CA_Lyso_157 1 0.000000e+00 5.359114e-06 ; 0.363712 -5.359114e-06 9.999976e-01 9.998830e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1225 1230 - N_Lyso_156 CB_Lyso_157 1 0.000000e+00 8.790060e-06 ; 0.379023 -8.790060e-06 9.995213e-01 3.840984e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1225 1231 - N_Lyso_156 OG1_Lyso_157 1 0.000000e+00 1.685082e-06 ; 0.330282 -1.685082e-06 6.409818e-02 6.358692e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1225 1232 - N_Lyso_156 CG2_Lyso_157 1 1.658648e-03 8.955907e-06 ; 0.418851 7.679603e-02 5.882355e-01 1.321317e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1225 1233 - N_Lyso_156 C_Lyso_157 1 0.000000e+00 1.072503e-05 ; 0.385360 -1.072503e-05 1.072080e-02 4.974090e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1225 1234 - N_Lyso_156 O_Lyso_157 1 0.000000e+00 2.204977e-06 ; 0.337767 -2.204977e-06 5.922787e-03 2.069393e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1225 1235 - CA_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.610342e-05 ; 0.415010 -2.610342e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1226 1231 - CA_Lyso_156 OG1_Lyso_157 1 0.000000e+00 6.525179e-06 ; 0.369728 -6.525179e-06 3.868644e-01 5.220926e-01 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1226 1232 - CA_Lyso_156 CG2_Lyso_157 1 0.000000e+00 5.772302e-06 ; 0.365970 -5.772302e-06 9.987912e-01 6.842191e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1226 1233 - CA_Lyso_156 C_Lyso_157 1 0.000000e+00 1.254846e-05 ; 0.390435 -1.254846e-05 1.000000e+00 9.999858e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1226 1234 - CA_Lyso_156 O_Lyso_157 1 0.000000e+00 4.271103e-06 ; 0.356899 -4.271103e-06 5.750404e-01 5.161559e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1226 1235 - C_Lyso_156 OG1_Lyso_157 1 0.000000e+00 5.408492e-06 ; 0.363990 -5.408492e-06 9.967400e-01 8.492053e-01 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1227 1232 - C_Lyso_156 CG2_Lyso_157 1 0.000000e+00 1.266110e-06 ; 0.322507 -1.266110e-06 1.000000e+00 9.883819e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1227 1233 - C_Lyso_156 O_Lyso_157 1 0.000000e+00 4.465547e-06 ; 0.358225 -4.465547e-06 1.000000e+00 9.192382e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1227 1235 - C_Lyso_156 N_Lyso_158 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.254911e-01 9.912891e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1227 1236 - C_Lyso_156 CA_Lyso_158 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 2.335791e-02 9.191679e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1227 1237 - O_Lyso_156 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1228 1228 - O_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.182194e-06 ; 0.337475 -2.182194e-06 9.999984e-01 9.999826e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1228 1231 - O_Lyso_156 OG1_Lyso_157 1 0.000000e+00 3.961765e-06 ; 0.354670 -3.961765e-06 2.844436e-02 7.920643e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1228 1232 - O_Lyso_156 CG2_Lyso_157 1 0.000000e+00 1.004983e-06 ; 0.316359 -1.004983e-06 9.948818e-01 3.510274e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1228 1233 - O_Lyso_156 C_Lyso_157 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.995828e-01 9.986543e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1228 1234 - O_Lyso_156 O_Lyso_157 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.957943e-01 9.594381e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1228 1235 - O_Lyso_156 N_Lyso_158 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.818510e-03 8.458748e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1228 1236 - O_Lyso_156 CA_Lyso_158 1 0.000000e+00 6.998592e-06 ; 0.371893 -6.998592e-06 6.402250e-05 6.834438e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1228 1237 - O_Lyso_156 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1228 1249 - O_Lyso_156 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1228 1254 - O_Lyso_156 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1228 1255 - O_Lyso_156 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1228 1257 - O_Lyso_156 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1228 1262 - O_Lyso_156 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1228 1274 - O_Lyso_156 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1228 1283 - O_Lyso_156 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1228 1284 - N_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.496430e-05 ; 0.413469 -2.496430e-05 9.999992e-01 9.999492e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1229 1237 - N_Lyso_157 CB_Lyso_159 1 0.000000e+00 8.666930e-06 ; 0.378578 -8.666930e-06 1.700000e-07 1.133735e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1229 1252 - N_Lyso_157 CG_Lyso_159 1 0.000000e+00 1.974625e-06 ; 0.334675 -1.974625e-06 1.740150e-04 7.971325e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1229 1253 - N_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.790782e-06 ; 0.353368 -3.790782e-06 1.075950e-04 1.093707e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1229 1260 - CA_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.372017e-05 ; 0.433235 -4.372017e-05 9.999987e-01 9.999950e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1230 1238 - CA_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.286392e-05 ; 0.391244 -1.286392e-05 9.992955e-01 6.067081e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1239 - CA_Lyso_157 CD1_Lyso_158 1 0.000000e+00 3.063111e-05 ; 0.420578 -3.063111e-05 9.399481e-01 4.935349e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1240 - CA_Lyso_157 CD2_Lyso_158 1 0.000000e+00 3.045579e-05 ; 0.420377 -3.045579e-05 4.728803e-01 2.114881e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1241 - CA_Lyso_157 NE1_Lyso_158 1 0.000000e+00 1.962345e-05 ; 0.405258 -1.962345e-05 9.686629e-02 1.193314e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1230 1242 - CA_Lyso_157 CE2_Lyso_158 1 0.000000e+00 5.898235e-05 ; 0.444181 -5.898235e-05 2.415976e-02 5.971632e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1243 - CA_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.696535e-04 ; 0.485062 -1.696535e-04 2.761882e-02 1.286675e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1244 - CA_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 2.008124e-05 ; 0.406037 -2.008124e-05 3.150000e-07 5.790560e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1245 - CA_Lyso_157 C_Lyso_158 1 0.000000e+00 1.390766e-05 ; 0.393796 -1.390766e-05 9.999992e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1248 - CA_Lyso_157 O_Lyso_158 1 0.000000e+00 4.002096e-06 ; 0.354969 -4.002096e-06 3.466660e-03 6.513499e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1230 1249 - CA_Lyso_157 N_Lyso_159 1 0.000000e+00 3.038684e-06 ; 0.346916 -3.038684e-06 9.998714e-01 4.730772e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1230 1250 - CA_Lyso_157 CA_Lyso_159 1 0.000000e+00 2.963318e-05 ; 0.419419 -2.963318e-05 9.996333e-01 4.436115e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1230 1251 - CA_Lyso_157 CB_Lyso_159 1 6.428023e-03 8.994281e-05 ; 0.490887 1.148493e-01 9.632826e-01 1.032402e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1230 1252 - CA_Lyso_157 CG_Lyso_159 1 4.552085e-03 3.662642e-05 ; 0.447642 1.414380e-01 6.720343e-01 4.294812e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1253 - CA_Lyso_157 OD1_Lyso_159 1 1.285125e-03 3.349111e-06 ; 0.370963 1.232824e-01 3.003996e-01 2.732605e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1230 1254 - CA_Lyso_157 OD2_Lyso_159 1 1.285125e-03 3.349111e-06 ; 0.370963 1.232824e-01 3.003996e-01 2.732605e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1230 1255 - CA_Lyso_157 C_Lyso_159 1 0.000000e+00 1.019893e-05 ; 0.383748 -1.019893e-05 1.709800e-04 2.074223e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1230 1256 - CA_Lyso_157 N_Lyso_160 1 0.000000e+00 1.751395e-06 ; 0.331346 -1.751395e-06 1.997195e-03 5.707350e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1230 1258 - CA_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.226375e-05 ; 0.409543 -2.226375e-05 3.194792e-03 1.455579e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1230 1259 - CA_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.344176e-05 ; 0.392679 -1.344176e-05 3.229177e-03 1.371936e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1230 1260 - CA_Lyso_157 CD_Lyso_162 1 0.000000e+00 5.033479e-05 ; 0.438351 -5.033479e-05 2.864750e-05 7.588850e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1230 1279 - CA_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.863435e-05 ; 0.428793 -3.863435e-05 3.259100e-04 1.124362e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1230 1280 - CA_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.551832e-05 ; 0.397408 -1.551832e-05 3.841525e-04 8.688625e-04 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1230 1281 - CB_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.885577e-05 ; 0.418491 -2.885577e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1231 1237 - CB_Lyso_157 CB_Lyso_158 1 0.000000e+00 2.460841e-05 ; 0.412975 -2.460841e-05 9.999876e-01 9.253493e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1231 1238 - CB_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.401249e-05 ; 0.424264 -3.401249e-05 1.162100e-01 1.114303e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1239 - CB_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.109387e-04 ; 0.468192 -1.109387e-04 9.523119e-02 1.369434e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1240 - CB_Lyso_157 CD2_Lyso_158 1 0.000000e+00 1.615712e-05 ; 0.398747 -1.615712e-05 3.244750e-05 4.797703e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1241 - CB_Lyso_157 NE1_Lyso_158 1 0.000000e+00 8.173070e-06 ; 0.376732 -8.173070e-06 4.654900e-04 4.249351e-02 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1231 1242 - CB_Lyso_157 CE2_Lyso_158 1 0.000000e+00 1.751312e-05 ; 0.401434 -1.751312e-05 7.077500e-06 2.386275e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1243 - CB_Lyso_157 C_Lyso_158 1 0.000000e+00 7.146484e-06 ; 0.372541 -7.146484e-06 9.999918e-01 7.291365e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1248 - CB_Lyso_157 O_Lyso_158 1 0.000000e+00 2.862177e-05 ; 0.418207 -2.862177e-05 5.449387e-03 3.260147e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1231 1249 - CB_Lyso_157 N_Lyso_159 1 8.440134e-04 2.016928e-06 ; 0.365643 8.829747e-02 9.994995e-01 1.795182e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1231 1250 - CB_Lyso_157 CA_Lyso_159 1 0.000000e+00 1.705433e-05 ; 0.400546 -1.705433e-05 9.996292e-01 2.564333e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1231 1251 - CB_Lyso_157 CB_Lyso_159 1 2.537587e-03 1.364886e-05 ; 0.418581 1.179466e-01 9.981334e-01 1.007226e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1231 1252 - CB_Lyso_157 CG_Lyso_159 1 9.259418e-04 1.644803e-06 ; 0.348007 1.303147e-01 7.575009e-01 6.009971e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1253 - CB_Lyso_157 OD1_Lyso_159 1 4.792287e-04 3.869332e-07 ; 0.305152 1.483849e-01 6.649652e-01 3.712663e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1231 1254 - CB_Lyso_157 OD2_Lyso_159 1 4.792287e-04 3.869332e-07 ; 0.305152 1.483849e-01 6.649652e-01 3.712663e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1231 1255 - CB_Lyso_157 C_Lyso_159 1 0.000000e+00 6.366810e-06 ; 0.368972 -6.366810e-06 3.453117e-03 4.101337e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1231 1256 - CB_Lyso_157 N_Lyso_160 1 0.000000e+00 2.734061e-06 ; 0.343875 -2.734061e-06 1.577780e-03 7.631445e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1231 1258 - CB_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.870835e-05 ; 0.428861 -3.870835e-05 1.489815e-03 2.557717e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1231 1259 - CB_Lyso_157 CB_Lyso_160 1 0.000000e+00 2.359647e-05 ; 0.411532 -2.359647e-05 8.520050e-04 2.113793e-02 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1231 1260 - CB_Lyso_157 CD_Lyso_162 1 0.000000e+00 4.315191e-05 ; 0.432763 -4.315191e-05 2.449875e-04 2.585035e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1231 1279 -OG1_Lyso_157 O_Lyso_157 1 0.000000e+00 1.810660e-06 ; 0.332266 -1.810660e-06 9.907814e-01 7.570104e-01 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1232 1235 -OG1_Lyso_157 N_Lyso_158 1 0.000000e+00 7.891097e-07 ; 0.310047 -7.891097e-07 9.989339e-01 6.721987e-01 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1232 1236 -OG1_Lyso_157 CA_Lyso_158 1 0.000000e+00 6.302473e-06 ; 0.368660 -6.302473e-06 9.536256e-01 4.915879e-01 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1232 1237 -OG1_Lyso_157 CB_Lyso_158 1 0.000000e+00 1.145094e-05 ; 0.387469 -1.145094e-05 1.778518e-02 6.557577e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1232 1238 -OG1_Lyso_157 CG_Lyso_158 1 0.000000e+00 5.593281e-07 ; 0.301281 -5.593281e-07 2.272865e-03 2.451815e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1232 1239 -OG1_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.142665e-05 ; 0.387400 -1.142665e-05 6.561197e-03 4.261834e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1232 1240 -OG1_Lyso_157 NE1_Lyso_158 1 0.000000e+00 1.093528e-06 ; 0.318593 -1.093528e-06 6.371000e-05 2.051767e-02 0.005246 0.001345 8.694537e-07 0.453216 True md_ensemble 1232 1242 -OG1_Lyso_157 C_Lyso_158 1 9.587790e-04 3.031410e-06 ; 0.383108 7.581102e-02 3.606613e-01 8.257979e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1232 1248 -OG1_Lyso_157 O_Lyso_158 1 0.000000e+00 6.336848e-07 ; 0.304431 -6.336848e-07 1.157800e-04 6.278985e-02 0.005246 0.001345 3.634061e-07 0.421438 True md_ensemble 1232 1249 -OG1_Lyso_157 N_Lyso_159 1 4.829229e-04 3.348382e-07 ; 0.297504 1.741248e-01 8.094288e-01 2.739625e-02 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1232 1250 -OG1_Lyso_157 CA_Lyso_159 1 1.698660e-03 4.495308e-06 ; 0.371914 1.604699e-01 8.752642e-01 3.863382e-02 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1232 1251 -OG1_Lyso_157 CB_Lyso_159 1 7.361536e-04 7.284762e-07 ; 0.315676 1.859779e-01 9.417344e-01 2.531282e-02 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1232 1252 -OG1_Lyso_157 CG_Lyso_159 1 3.286225e-04 1.457507e-07 ; 0.276155 1.852355e-01 7.714887e-01 2.103836e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1232 1253 -OG1_Lyso_157 OD1_Lyso_159 1 1.449912e-04 2.781215e-08 ; 0.240150 1.889681e-01 6.075941e-01 1.540897e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1232 1254 -OG1_Lyso_157 OD2_Lyso_159 1 1.449912e-04 2.781215e-08 ; 0.240150 1.889681e-01 6.075941e-01 1.540897e-02 0.005246 0.001345 2.941733e-07 0.414081 True md_ensemble 1232 1255 -OG1_Lyso_157 C_Lyso_159 1 0.000000e+00 4.891946e-07 ; 0.297936 -4.891946e-07 1.694537e-03 1.000462e-02 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1232 1256 -OG1_Lyso_157 N_Lyso_160 1 0.000000e+00 7.403811e-07 ; 0.308405 -7.403811e-07 6.745550e-04 1.463070e-03 0.005246 0.001345 6.627671e-07 0.443079 True md_ensemble 1232 1258 -OG1_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.652806e-06 ; 0.352278 -3.652806e-06 4.317550e-04 5.873315e-03 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1232 1259 -OG1_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.318223e-06 ; 0.349469 -3.318223e-06 3.707625e-04 6.402985e-03 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1232 1260 -OG1_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.757604e-06 ; 0.353109 -3.757604e-06 1.330050e-04 1.235500e-03 0.005246 0.001345 2.783506e-06 0.499364 True md_ensemble 1232 1280 -OG1_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.415124e-06 ; 0.325511 -1.415124e-06 2.755525e-04 3.997975e-04 0.005246 0.001345 1.141430e-06 0.463613 True md_ensemble 1232 1281 -CG2_Lyso_157 O_Lyso_157 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.344625e-01 9.085959e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1233 1235 -CG2_Lyso_157 N_Lyso_158 1 0.000000e+00 1.642999e-05 ; 0.399303 -1.642999e-05 9.999816e-01 9.614492e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1233 1236 -CG2_Lyso_157 CA_Lyso_158 1 0.000000e+00 1.629618e-04 ; 0.483438 -1.629618e-04 8.116009e-01 6.444451e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1233 1237 -CG2_Lyso_157 CB_Lyso_158 1 0.000000e+00 8.171745e-06 ; 0.376727 -8.171745e-06 4.306107e-03 1.279234e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1233 1238 -CG2_Lyso_157 CG_Lyso_158 1 0.000000e+00 7.332072e-06 ; 0.373338 -7.332072e-06 9.490000e-06 3.308317e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1233 1239 -CG2_Lyso_157 CD1_Lyso_158 1 0.000000e+00 9.060130e-06 ; 0.379980 -9.060130e-06 9.009250e-05 4.304834e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1233 1240 -CG2_Lyso_157 C_Lyso_158 1 0.000000e+00 1.845618e-05 ; 0.403192 -1.845618e-05 1.941649e-02 2.202866e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1233 1248 -CG2_Lyso_157 O_Lyso_158 1 0.000000e+00 2.642134e-06 ; 0.342896 -2.642134e-06 2.911325e-04 1.373745e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1233 1249 -CG2_Lyso_157 N_Lyso_159 1 0.000000e+00 3.699364e-06 ; 0.352650 -3.699364e-06 2.625426e-02 6.458400e-02 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1233 1250 -CG2_Lyso_157 CA_Lyso_159 1 0.000000e+00 2.802231e-05 ; 0.417470 -2.802231e-05 6.768573e-02 1.116431e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1233 1251 -CG2_Lyso_157 CB_Lyso_159 1 1.540360e-03 8.134009e-06 ; 0.417299 7.292556e-02 2.087717e-01 5.056077e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1233 1252 -CG2_Lyso_157 CG_Lyso_159 1 1.437026e-03 4.170019e-06 ; 0.377670 1.238030e-01 4.233573e-01 3.812309e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1233 1253 -CG2_Lyso_157 OD1_Lyso_159 1 7.075685e-04 1.013004e-06 ; 0.335717 1.235565e-01 2.812346e-01 2.544668e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1233 1254 -CG2_Lyso_157 OD2_Lyso_159 1 7.075685e-04 1.013004e-06 ; 0.335717 1.235565e-01 2.812346e-01 2.544668e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1233 1255 -CG2_Lyso_157 CE_Lyso_162 1 0.000000e+00 1.679687e-05 ; 0.400039 -1.679687e-05 1.618725e-04 3.345635e-03 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1233 1280 -CG2_Lyso_157 NZ_Lyso_162 1 0.000000e+00 5.835836e-06 ; 0.366304 -5.835836e-06 4.882000e-04 2.314447e-03 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1233 1281 - C_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.324089e-06 ; 0.349521 -3.324089e-06 1.000000e+00 9.407967e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1239 - C_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.876509e-05 ; 0.403750 -1.876509e-05 9.438886e-01 6.433614e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1240 - C_Lyso_157 CD2_Lyso_158 1 0.000000e+00 4.463246e-06 ; 0.358210 -4.463246e-06 9.184641e-01 2.776296e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1241 - C_Lyso_157 NE1_Lyso_158 1 0.000000e+00 1.612513e-05 ; 0.398681 -1.612513e-05 1.624950e-02 1.021133e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1234 1242 - C_Lyso_157 CE2_Lyso_158 1 0.000000e+00 1.102156e-05 ; 0.386237 -1.102156e-05 2.101433e-02 4.191821e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1243 - C_Lyso_157 CE3_Lyso_158 1 0.000000e+00 8.421453e-06 ; 0.377673 -8.421453e-06 3.990400e-01 1.370463e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1244 - C_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 2.056226e-06 ; 0.335807 -2.056226e-06 4.684250e-05 5.847025e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1246 - C_Lyso_157 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.095215e-01 8.819888e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1234 1249 - C_Lyso_157 N_Lyso_159 1 0.000000e+00 5.521840e-07 ; 0.300959 -5.521840e-07 1.000000e+00 9.469333e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1234 1250 - C_Lyso_157 CA_Lyso_159 1 0.000000e+00 5.110880e-06 ; 0.362277 -5.110880e-06 9.999961e-01 7.594394e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1234 1251 - C_Lyso_157 CB_Lyso_159 1 2.744292e-03 1.759874e-05 ; 0.431031 1.069840e-01 9.265056e-01 1.157086e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1234 1252 - C_Lyso_157 CG_Lyso_159 1 1.858292e-03 7.769370e-06 ; 0.401370 1.111174e-01 4.295781e-01 4.950544e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1253 - C_Lyso_157 OD1_Lyso_159 1 2.874613e-04 2.613923e-07 ; 0.311257 7.903253e-02 1.348569e-01 2.900292e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1234 1254 - C_Lyso_157 OD2_Lyso_159 1 2.874613e-04 2.613923e-07 ; 0.311257 7.903253e-02 1.348569e-01 2.900292e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1234 1255 - C_Lyso_157 C_Lyso_159 1 0.000000e+00 1.141962e-06 ; 0.319745 -1.141962e-06 3.087237e-03 3.557580e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1234 1256 - C_Lyso_157 N_Lyso_160 1 0.000000e+00 2.248534e-06 ; 0.338318 -2.248534e-06 7.380875e-03 7.071687e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1234 1258 - C_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.666538e-05 ; 0.415747 -2.666538e-05 5.710770e-03 9.780642e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1234 1259 - C_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.646793e-06 ; 0.329650 -1.646793e-06 4.922740e-03 8.251212e-03 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1234 1260 - C_Lyso_157 CE_Lyso_162 1 0.000000e+00 8.034056e-06 ; 0.376193 -8.034056e-06 2.280375e-04 2.501800e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1234 1280 - C_Lyso_157 NZ_Lyso_162 1 0.000000e+00 4.040631e-06 ; 0.355253 -4.040631e-06 3.413500e-05 0.000000e+00 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1234 1281 - O_Lyso_157 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1235 1235 - O_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999988e-01 9.999137e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1235 1238 - O_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.180023e-01 3.901980e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1239 - O_Lyso_157 CD1_Lyso_158 1 0.000000e+00 2.354474e-06 ; 0.339618 -2.354474e-06 4.550892e-03 2.894156e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1240 - O_Lyso_157 CD2_Lyso_158 1 0.000000e+00 1.150539e-05 ; 0.387622 -1.150539e-05 1.438869e-01 7.586768e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1241 - O_Lyso_157 CE2_Lyso_158 1 0.000000e+00 7.006039e-07 ; 0.306989 -7.006039e-07 3.162225e-04 1.968352e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1243 - O_Lyso_157 CE3_Lyso_158 1 0.000000e+00 9.285334e-06 ; 0.380759 -9.285334e-06 1.539509e-01 7.069085e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1244 - O_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 3.993383e-07 ; 0.292940 -3.993383e-07 6.484425e-04 5.991725e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1246 - O_Lyso_157 C_Lyso_158 1 0.000000e+00 1.511808e-06 ; 0.327309 -1.511808e-06 9.999991e-01 9.807994e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1248 - O_Lyso_157 O_Lyso_158 1 0.000000e+00 5.526987e-05 ; 0.441781 -5.526987e-05 9.982253e-01 8.528369e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1235 1249 - O_Lyso_157 N_Lyso_159 1 0.000000e+00 3.421174e-07 ; 0.289189 -3.421174e-07 9.997102e-01 5.948470e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1235 1250 - O_Lyso_157 CA_Lyso_159 1 0.000000e+00 4.188902e-06 ; 0.356321 -4.188902e-06 9.664425e-01 4.382826e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1235 1251 - O_Lyso_157 CB_Lyso_159 1 9.485373e-04 3.088711e-06 ; 0.384994 7.282350e-02 4.512448e-01 1.095005e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1235 1252 - O_Lyso_157 CG_Lyso_159 1 0.000000e+00 9.953471e-07 ; 0.316105 -9.953471e-07 1.048614e-01 9.322345e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1253 - O_Lyso_157 OD1_Lyso_159 1 0.000000e+00 1.420889e-06 ; 0.325622 -1.420889e-06 1.515871e-01 1.986528e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1235 1254 - O_Lyso_157 OD2_Lyso_159 1 0.000000e+00 1.420889e-06 ; 0.325622 -1.420889e-06 1.515871e-01 1.986528e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1235 1255 - O_Lyso_157 C_Lyso_159 1 0.000000e+00 2.792392e-07 ; 0.284336 -2.792392e-07 5.147840e-03 2.245945e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1256 - O_Lyso_157 O_Lyso_159 1 0.000000e+00 8.000450e-06 ; 0.376062 -8.000450e-06 1.516825e-04 7.213421e-02 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1235 1257 - O_Lyso_157 N_Lyso_160 1 2.175638e-04 1.416931e-07 ; 0.294415 8.351497e-02 3.490618e-02 6.880445e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1235 1258 - O_Lyso_157 CA_Lyso_160 1 0.000000e+00 1.159294e-05 ; 0.387867 -1.159294e-05 1.645100e-02 9.985525e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1235 1259 - O_Lyso_157 CB_Lyso_160 1 0.000000e+00 4.339855e-06 ; 0.357374 -4.339855e-06 1.164445e-02 1.058373e-02 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1235 1260 - O_Lyso_157 C_Lyso_160 1 0.000000e+00 1.132550e-06 ; 0.319525 -1.132550e-06 1.168325e-04 1.142880e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1235 1261 - O_Lyso_157 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1235 1262 - O_Lyso_157 N_Lyso_161 1 0.000000e+00 6.664459e-07 ; 0.305713 -6.664459e-07 1.030100e-04 2.501900e-04 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1235 1263 - O_Lyso_157 CA_Lyso_161 1 0.000000e+00 6.327207e-06 ; 0.368780 -6.327207e-06 4.226750e-05 5.175475e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1235 1264 - O_Lyso_157 CB_Lyso_161 1 0.000000e+00 3.273873e-06 ; 0.349077 -3.273873e-06 2.169500e-05 7.503475e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1235 1265 - O_Lyso_157 O_Lyso_161 1 0.000000e+00 4.727681e-06 ; 0.359932 -4.727681e-06 2.986250e-05 6.931000e-05 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1235 1274 - O_Lyso_157 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1235 1283 - O_Lyso_157 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1235 1284 - N_Lyso_158 CD1_Lyso_158 1 0.000000e+00 5.199880e-06 ; 0.362799 -5.199880e-06 9.999992e-01 9.127827e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1240 - N_Lyso_158 CD2_Lyso_158 1 0.000000e+00 3.639053e-06 ; 0.352167 -3.639053e-06 9.999980e-01 6.691678e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1241 - N_Lyso_158 NE1_Lyso_158 1 0.000000e+00 2.010587e-06 ; 0.335179 -2.010587e-06 4.505079e-01 3.354835e-01 0.005246 0.001345 1.148258e-06 0.463843 True md_ensemble 1236 1242 - N_Lyso_158 CE2_Lyso_158 1 0.000000e+00 2.876791e-06 ; 0.345336 -2.876791e-06 2.228613e-01 1.693584e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1243 - N_Lyso_158 CE3_Lyso_158 1 0.000000e+00 1.663579e-05 ; 0.399718 -1.663579e-05 8.036673e-01 2.819203e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1244 - N_Lyso_158 CA_Lyso_159 1 0.000000e+00 4.859895e-06 ; 0.360760 -4.859895e-06 1.000000e+00 9.999697e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1236 1251 - N_Lyso_158 CB_Lyso_159 1 2.034706e-03 1.361290e-05 ; 0.434085 7.603135e-02 8.370485e-01 1.908377e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1236 1252 - N_Lyso_158 CG_Lyso_159 1 1.828530e-03 8.011245e-06 ; 0.404513 1.043384e-01 2.832185e-01 3.723755e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1253 - N_Lyso_158 OD1_Lyso_159 1 5.996784e-04 8.331869e-07 ; 0.334044 1.079032e-01 1.699611e-01 2.084993e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1236 1254 - N_Lyso_158 OD2_Lyso_159 1 5.996784e-04 8.331869e-07 ; 0.334044 1.079032e-01 1.699611e-01 2.084993e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1236 1255 - N_Lyso_158 C_Lyso_159 1 0.000000e+00 1.497511e-06 ; 0.327050 -1.497511e-06 1.144425e-04 5.598955e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1256 - N_Lyso_158 N_Lyso_160 1 0.000000e+00 3.874948e-07 ; 0.292206 -3.874948e-07 1.035752e-03 1.141262e-02 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1236 1258 - N_Lyso_158 CA_Lyso_160 1 0.000000e+00 4.258469e-06 ; 0.356811 -4.258469e-06 2.564625e-04 6.981115e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1236 1259 - N_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.403516e-06 ; 0.357808 -4.403516e-06 5.375750e-05 2.942742e-03 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1236 1260 - N_Lyso_158 CD1_Lyso_161 1 0.000000e+00 3.742360e-06 ; 0.352990 -3.742360e-06 7.500000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1267 - N_Lyso_158 CD2_Lyso_161 1 0.000000e+00 3.742360e-06 ; 0.352990 -3.742360e-06 7.500000e-08 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1236 1268 - N_Lyso_158 CB_Lyso_162 1 0.000000e+00 9.347373e-06 ; 0.380970 -9.347373e-06 5.000000e-08 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1236 1277 - N_Lyso_158 CG_Lyso_162 1 0.000000e+00 4.783597e-06 ; 0.360285 -4.783597e-06 1.835000e-04 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1236 1278 - N_Lyso_158 CE_Lyso_162 1 2.870432e-03 1.675400e-05 ; 0.424322 1.229464e-01 1.468850e-02 0.000000e+00 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1236 1280 - CA_Lyso_158 NE1_Lyso_158 1 0.000000e+00 2.252535e-05 ; 0.409942 -2.252535e-05 9.999918e-01 9.999904e-01 0.005246 0.001345 9.937288e-06 0.555231 True md_ensemble 1237 1242 - CA_Lyso_158 CE2_Lyso_158 1 0.000000e+00 1.265573e-05 ; 0.390712 -1.265573e-05 9.999949e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1243 - CA_Lyso_158 CE3_Lyso_158 1 0.000000e+00 5.007254e-06 ; 0.361660 -5.007254e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1244 - CA_Lyso_158 CZ2_Lyso_158 1 0.000000e+00 1.427427e-05 ; 0.394651 -1.427427e-05 2.332878e-01 1.284930e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1245 - CA_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 9.045171e-06 ; 0.379928 -9.045171e-06 9.909879e-01 4.065323e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1246 - CA_Lyso_158 CH2_Lyso_158 1 0.000000e+00 1.407297e-05 ; 0.394184 -1.407297e-05 4.868360e-02 1.809044e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1247 - CA_Lyso_158 CB_Lyso_159 1 0.000000e+00 4.268572e-05 ; 0.432371 -4.268572e-05 1.000000e+00 9.999846e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1252 - CA_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.956492e-05 ; 0.405157 -1.956492e-05 7.140243e-01 7.701347e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1253 - CA_Lyso_158 OD1_Lyso_159 1 0.000000e+00 3.902064e-06 ; 0.354221 -3.902064e-06 3.191885e-01 2.963959e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1237 1254 - CA_Lyso_158 OD2_Lyso_159 1 0.000000e+00 3.902064e-06 ; 0.354221 -3.902064e-06 3.191885e-01 2.963959e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1237 1255 - CA_Lyso_158 C_Lyso_159 1 0.000000e+00 1.603448e-05 ; 0.398494 -1.603448e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1256 - CA_Lyso_158 O_Lyso_159 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 6.136325e-03 7.598957e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1237 1257 - CA_Lyso_158 N_Lyso_160 1 0.000000e+00 6.222470e-06 ; 0.368268 -6.222470e-06 9.999718e-01 4.870704e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1237 1258 - CA_Lyso_158 CA_Lyso_160 1 0.000000e+00 4.106476e-05 ; 0.430979 -4.106476e-05 9.999010e-01 4.929591e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1237 1259 - CA_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.977370e-05 ; 0.429833 -3.977370e-05 1.756269e-01 1.317611e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1237 1260 - CA_Lyso_158 C_Lyso_160 1 5.640241e-03 8.244628e-05 ; 0.494476 9.646376e-02 1.360901e-01 2.085393e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1261 - CA_Lyso_158 N_Lyso_161 1 8.348870e-03 5.965527e-05 ; 0.438871 2.921101e-01 9.444397e-01 3.223277e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1237 1263 - CA_Lyso_158 CA_Lyso_161 1 1.524643e-02 2.301637e-04 ; 0.497139 2.524874e-01 9.963647e-01 7.347795e-03 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1237 1264 - CA_Lyso_158 CB_Lyso_161 1 9.387617e-03 8.913499e-05 ; 0.460167 2.471738e-01 9.927598e-01 8.118122e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1265 - CA_Lyso_158 CG_Lyso_161 1 1.255633e-02 1.517661e-04 ; 0.479055 2.597112e-01 2.098745e-01 7.733375e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1266 - CA_Lyso_158 CD1_Lyso_161 1 6.101974e-03 3.620435e-05 ; 0.425483 2.571106e-01 2.995476e-01 2.019117e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1267 - CA_Lyso_158 CD2_Lyso_161 1 6.101974e-03 3.620435e-05 ; 0.425483 2.571106e-01 2.995476e-01 2.019117e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1268 - CA_Lyso_158 CE1_Lyso_161 1 4.345345e-03 3.663184e-05 ; 0.451134 1.288635e-01 3.838804e-02 3.132860e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1269 - CA_Lyso_158 CE2_Lyso_161 1 4.345345e-03 3.663184e-05 ; 0.451134 1.288635e-01 3.838804e-02 3.132860e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1270 - CA_Lyso_158 CZ_Lyso_161 1 0.000000e+00 1.900020e-05 ; 0.404169 -1.900020e-05 1.231725e-04 2.506690e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1271 - CA_Lyso_158 C_Lyso_161 1 1.200994e-02 1.429618e-04 ; 0.477837 2.522329e-01 1.814699e-01 5.676450e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1273 - CA_Lyso_158 O_Lyso_161 1 2.115294e-03 5.271870e-06 ; 0.368213 2.121860e-01 8.329295e-02 1.276135e-03 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1237 1274 - CA_Lyso_158 N_Lyso_162 1 8.458410e-03 7.065659e-05 ; 0.450447 2.531424e-01 1.847078e-01 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1237 1275 - CA_Lyso_158 CA_Lyso_162 1 2.185613e-02 4.425070e-04 ; 0.522065 2.698774e-01 2.557486e-01 2.557125e-04 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1237 1276 - CA_Lyso_158 CB_Lyso_162 1 1.226347e-02 1.393073e-04 ; 0.474126 2.698938e-01 2.558299e-01 5.411425e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1277 - CA_Lyso_158 CG_Lyso_162 1 1.266050e-02 1.481846e-04 ; 0.476495 2.704198e-01 2.968735e-01 1.544792e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1278 - CA_Lyso_158 CD_Lyso_162 1 9.064216e-03 8.724268e-05 ; 0.461211 2.354353e-01 1.309027e-01 1.343787e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1279 - CA_Lyso_158 CE_Lyso_162 1 5.563448e-03 3.486770e-05 ; 0.429385 2.219243e-01 1.776691e-01 2.373867e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1237 1280 - CA_Lyso_158 NZ_Lyso_162 1 4.425161e-03 2.324203e-05 ; 0.416925 2.106319e-01 8.798349e-02 1.464232e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1237 1281 - CA_Lyso_158 C_Lyso_162 1 5.182464e-03 6.045624e-05 ; 0.476231 1.110635e-01 1.165806e-02 2.499475e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1237 1282 - CA_Lyso_158 O1_Lyso_162 1 1.743984e-03 7.292329e-06 ; 0.401378 1.042698e-01 1.021535e-02 2.498675e-04 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1237 1283 - CA_Lyso_158 O2_Lyso_162 1 1.743984e-03 7.292329e-06 ; 0.401378 1.042698e-01 1.021535e-02 0.000000e+00 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1237 1284 - CB_Lyso_158 CZ2_Lyso_158 1 0.000000e+00 8.769810e-06 ; 0.378951 -8.769810e-06 9.987416e-01 9.996488e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1245 - CB_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 9.592661e-06 ; 0.381793 -9.592661e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1246 - CB_Lyso_158 CH2_Lyso_158 1 0.000000e+00 4.316026e-05 ; 0.432770 -4.316026e-05 1.372944e-01 5.708892e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1247 - CB_Lyso_158 CA_Lyso_159 1 0.000000e+00 6.661128e-05 ; 0.448706 -6.661128e-05 9.999910e-01 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1238 1251 - CB_Lyso_158 CB_Lyso_159 1 0.000000e+00 1.664927e-04 ; 0.484302 -1.664927e-04 3.630505e-02 4.877283e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1252 - CB_Lyso_158 CG_Lyso_159 1 0.000000e+00 3.889429e-06 ; 0.354125 -3.889429e-06 4.068472e-03 9.629795e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1253 - CB_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.125938e-05 ; 0.386924 -1.125938e-05 1.228442e-02 3.901168e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1238 1254 - CB_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.125938e-05 ; 0.386924 -1.125938e-05 1.228442e-02 3.901168e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1238 1255 - CB_Lyso_158 C_Lyso_159 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.465810e-03 6.509818e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1256 - CB_Lyso_158 N_Lyso_160 1 0.000000e+00 3.840042e-06 ; 0.353749 -3.840042e-06 5.896800e-04 1.139106e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1238 1258 - CB_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.147171e-05 ; 0.408309 -2.147171e-05 5.098187e-03 1.621524e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1238 1259 - CB_Lyso_158 CB_Lyso_160 1 0.000000e+00 1.669281e-05 ; 0.399832 -1.669281e-05 2.564000e-05 8.757641e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1238 1260 - CB_Lyso_158 C_Lyso_160 1 0.000000e+00 9.233313e-06 ; 0.380580 -9.233313e-06 3.215000e-06 2.400422e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1261 - CB_Lyso_158 N_Lyso_161 1 4.664976e-03 3.258226e-05 ; 0.437209 1.669773e-01 8.231330e-02 3.201420e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1238 1263 - CB_Lyso_158 CA_Lyso_161 1 1.218403e-02 1.737251e-04 ; 0.492431 2.136284e-01 7.795276e-01 1.223868e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1238 1264 - CB_Lyso_158 CB_Lyso_161 1 6.313803e-03 4.299933e-05 ; 0.435373 2.317716e-01 8.665217e-01 9.560107e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1265 - CB_Lyso_158 CG_Lyso_161 1 5.192603e-03 3.669700e-05 ; 0.438067 1.836875e-01 8.491799e-02 2.386462e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1266 - CB_Lyso_158 CD1_Lyso_161 1 2.262651e-03 8.093406e-06 ; 0.391068 1.581408e-01 7.975224e-02 3.683330e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1267 - CB_Lyso_158 CD2_Lyso_161 1 2.262651e-03 8.093406e-06 ; 0.391068 1.581408e-01 7.975224e-02 3.683330e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1268 - CB_Lyso_158 CE1_Lyso_161 1 2.239517e-03 1.625789e-05 ; 0.440033 7.712315e-02 1.923541e-02 4.293335e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1269 - CB_Lyso_158 CE2_Lyso_161 1 2.239517e-03 1.625789e-05 ; 0.440033 7.712315e-02 1.923541e-02 4.293335e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1270 - CB_Lyso_158 CZ_Lyso_161 1 0.000000e+00 1.326429e-05 ; 0.392245 -1.326429e-05 3.430000e-06 4.752760e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1271 - CB_Lyso_158 C_Lyso_161 1 6.632446e-03 5.024322e-05 ; 0.443167 2.188820e-01 1.248969e-01 1.770470e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1273 - CB_Lyso_158 O_Lyso_161 1 1.438541e-03 2.632983e-06 ; 0.349747 1.964883e-01 1.093132e-01 2.395107e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1238 1274 - CB_Lyso_158 N_Lyso_162 1 4.833542e-03 2.464206e-05 ; 0.414860 2.370249e-01 1.350121e-01 2.498100e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1238 1275 - CB_Lyso_158 CA_Lyso_162 1 1.205090e-02 1.368309e-04 ; 0.474090 2.653352e-01 2.341285e-01 8.430250e-04 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1238 1276 - CB_Lyso_158 CB_Lyso_162 1 3.995874e-03 1.498657e-05 ; 0.394168 2.663553e-01 2.388192e-01 1.143507e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1277 - CB_Lyso_158 CG_Lyso_162 1 3.731106e-03 1.268179e-05 ; 0.387755 2.744321e-01 2.794327e-01 1.008220e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1278 - CB_Lyso_158 CD_Lyso_162 1 2.794825e-03 8.523626e-06 ; 0.380813 2.290999e-01 1.256370e-01 1.460037e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1279 - CB_Lyso_158 CE_Lyso_162 1 1.980130e-03 4.576614e-06 ; 0.363615 2.141822e-01 1.483672e-01 2.304437e-03 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1238 1280 - CB_Lyso_158 NZ_Lyso_162 1 1.699341e-03 3.434770e-06 ; 0.355579 2.101859e-01 8.513262e-02 1.429130e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1238 1281 - CB_Lyso_158 C_Lyso_162 1 2.497744e-03 1.432221e-05 ; 0.423068 1.088994e-01 1.117765e-02 6.801875e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1238 1282 - CB_Lyso_158 O1_Lyso_162 1 4.048448e-04 4.699179e-07 ; 0.324182 8.719571e-02 7.329295e-03 5.003300e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1238 1283 - CB_Lyso_158 O2_Lyso_162 1 4.048448e-04 4.699179e-07 ; 0.324182 8.719571e-02 7.329295e-03 2.501875e-04 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1238 1284 - CG_Lyso_158 CH2_Lyso_158 1 0.000000e+00 4.031511e-06 ; 0.355186 -4.031511e-06 1.000000e+00 9.999925e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1247 - CG_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.782924e-01 7.076383e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1239 1249 - CG_Lyso_158 N_Lyso_159 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.628908e-02 8.305328e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1239 1250 - CG_Lyso_158 CA_Lyso_159 1 0.000000e+00 2.671541e-05 ; 0.415812 -2.671541e-05 2.952500e-06 4.719897e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1239 1251 - CG_Lyso_158 CB_Lyso_161 1 6.739590e-03 6.104566e-05 ; 0.456566 1.860168e-01 8.633649e-02 2.318882e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1239 1265 - CG_Lyso_158 CG_Lyso_161 1 0.000000e+00 3.427109e-06 ; 0.350411 -3.427109e-06 1.633775e-04 4.709325e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1266 - CG_Lyso_158 CD1_Lyso_161 1 2.689359e-03 1.533076e-05 ; 0.422655 1.179434e-01 1.332685e-02 1.069397e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1267 - CG_Lyso_158 CD2_Lyso_161 1 2.689359e-03 1.533076e-05 ; 0.422655 1.179434e-01 1.332685e-02 1.069397e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1268 - CG_Lyso_158 CE1_Lyso_161 1 0.000000e+00 3.120736e-06 ; 0.347687 -3.120736e-06 3.562225e-04 1.193172e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1269 - CG_Lyso_158 CE2_Lyso_161 1 0.000000e+00 3.120736e-06 ; 0.347687 -3.120736e-06 3.562225e-04 1.193172e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1270 - CG_Lyso_158 C_Lyso_161 1 0.000000e+00 4.960517e-06 ; 0.361377 -4.960517e-06 3.302500e-06 6.316300e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1239 1273 - CG_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.383475e-05 ; 0.393623 -1.383475e-05 9.046175e-04 3.835500e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1239 1276 - CG_Lyso_158 CB_Lyso_162 1 5.710216e-03 4.855231e-05 ; 0.451779 1.678940e-01 3.520148e-02 2.760350e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1239 1277 - CG_Lyso_158 CG_Lyso_162 1 5.593076e-03 3.881303e-05 ; 0.436738 2.014948e-01 6.765827e-02 1.918125e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1239 1278 - CG_Lyso_158 CD_Lyso_162 1 2.802358e-03 1.809875e-05 ; 0.431540 1.084773e-01 1.108627e-02 0.000000e+00 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1239 1279 - CG_Lyso_158 CE_Lyso_162 1 3.777493e-03 2.375814e-05 ; 0.429637 1.501533e-01 2.493103e-02 4.786700e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1239 1280 - CG_Lyso_158 NZ_Lyso_162 1 2.081373e-03 1.147614e-05 ; 0.420314 9.437222e-02 8.426902e-03 2.523050e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1239 1281 - CG_Lyso_158 O1_Lyso_162 1 0.000000e+00 9.045477e-07 ; 0.313595 -9.045477e-07 1.318450e-04 5.473250e-05 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1239 1283 - CG_Lyso_158 O2_Lyso_162 1 0.000000e+00 9.045477e-07 ; 0.313595 -9.045477e-07 1.318450e-04 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1239 1284 -CD1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 3.398578e-06 ; 0.350167 -3.398578e-06 1.000000e+00 1.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1240 1246 -CD1_Lyso_158 CH2_Lyso_158 1 0.000000e+00 3.571768e-06 ; 0.351620 -3.571768e-06 9.999898e-01 1.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1240 1247 -CD1_Lyso_158 C_Lyso_158 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.969718e-01 9.669742e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1240 1248 -CD1_Lyso_158 CG_Lyso_162 1 3.461219e-03 2.890682e-05 ; 0.450431 1.036091e-01 1.008495e-02 5.463550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1240 1278 -CD1_Lyso_158 CE_Lyso_162 1 2.197013e-03 1.272231e-05 ; 0.423762 9.485040e-02 8.505625e-03 1.158777e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1240 1280 -CD1_Lyso_158 O1_Lyso_162 1 0.000000e+00 1.072849e-06 ; 0.318086 -1.072849e-06 2.501250e-05 3.525675e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1240 1283 -CD1_Lyso_158 O2_Lyso_162 1 0.000000e+00 1.072849e-06 ; 0.318086 -1.072849e-06 2.501250e-05 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1240 1284 -CD2_Lyso_158 C_Lyso_158 1 0.000000e+00 1.909110e-05 ; 0.404330 -1.909110e-05 9.223778e-01 7.335158e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1248 -CD2_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.209769e-02 2.171628e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1241 1249 -CD2_Lyso_158 CB_Lyso_161 1 7.954935e-03 6.492714e-05 ; 0.448709 2.436616e-01 2.415588e-01 2.114927e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1241 1265 -CD2_Lyso_158 CD1_Lyso_161 1 3.413221e-03 1.765007e-05 ; 0.415844 1.650146e-01 3.328470e-02 9.616250e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1267 -CD2_Lyso_158 CD2_Lyso_161 1 3.413221e-03 1.765007e-05 ; 0.415844 1.650146e-01 3.328470e-02 9.616250e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1268 -CD2_Lyso_158 CE1_Lyso_161 1 2.730384e-03 1.535635e-05 ; 0.421707 1.213667e-01 1.424416e-02 1.274055e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1269 -CD2_Lyso_158 CE2_Lyso_161 1 2.730384e-03 1.535635e-05 ; 0.421707 1.213667e-01 1.424416e-02 1.274055e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1270 -CD2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 4.374376e-06 ; 0.357610 -4.374376e-06 1.467250e-05 6.967500e-06 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1271 -CD2_Lyso_158 C_Lyso_161 1 0.000000e+00 4.751381e-06 ; 0.360082 -4.751381e-06 5.622500e-06 2.501525e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1241 1273 -CD2_Lyso_158 CB_Lyso_162 1 0.000000e+00 8.213686e-06 ; 0.376887 -8.213686e-06 1.890500e-04 2.593575e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1241 1277 -CD2_Lyso_158 CD_Lyso_162 1 0.000000e+00 7.727362e-06 ; 0.374975 -7.727362e-06 3.140775e-04 8.081250e-05 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1241 1279 -CD2_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.633318e-06 ; 0.374593 -7.633318e-06 3.464725e-04 8.575550e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1241 1280 -NE1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 2.315703e-06 ; 0.339149 -2.315703e-06 1.000000e+00 9.999874e-01 0.005246 0.001345 1.978471e-06 0.485358 True md_ensemble 1242 1246 -NE1_Lyso_158 CD_Lyso_162 1 0.000000e+00 9.170859e-06 ; 0.380365 -9.170859e-06 3.635000e-06 1.411005e-03 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1242 1279 -NE1_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.451776e-06 ; 0.373842 -7.451776e-06 8.362000e-05 3.074625e-03 0.005246 0.001345 4.822483e-06 0.522766 True md_ensemble 1242 1280 -CE2_Lyso_158 CB_Lyso_161 1 0.000000e+00 9.982737e-06 ; 0.383064 -9.982737e-06 5.861250e-05 2.642720e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1243 1265 -CE2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 4.901346e-06 ; 0.361016 -4.901346e-06 4.902500e-06 1.717455e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1243 1269 -CE2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 4.901346e-06 ; 0.361016 -4.901346e-06 4.902500e-06 1.717455e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1243 1270 -CE3_Lyso_158 C_Lyso_158 1 0.000000e+00 1.501123e-05 ; 0.396310 -1.501123e-05 6.667034e-01 3.436516e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1248 -CE3_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.783896e-01 1.271950e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1244 1249 -CE3_Lyso_158 N_Lyso_159 1 0.000000e+00 2.340990e-06 ; 0.339456 -2.340990e-06 4.281750e-05 1.105874e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1244 1250 -CE3_Lyso_158 CB_Lyso_160 1 0.000000e+00 1.023645e-05 ; 0.383866 -1.023645e-05 5.512500e-06 4.723068e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1244 1260 -CE3_Lyso_158 N_Lyso_161 1 0.000000e+00 1.515024e-06 ; 0.327367 -1.515024e-06 1.304980e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1244 1263 -CE3_Lyso_158 CA_Lyso_161 1 1.106336e-02 1.227992e-04 ; 0.472300 2.491830e-01 2.721300e-01 2.140032e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1244 1264 -CE3_Lyso_158 CB_Lyso_161 1 3.662640e-03 1.135165e-05 ; 0.381837 2.954401e-01 7.704135e-01 2.464480e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1244 1265 -CE3_Lyso_158 CG_Lyso_161 1 4.499214e-03 1.629761e-05 ; 0.391890 3.105200e-01 5.636900e-01 5.706200e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1266 -CE3_Lyso_158 CD1_Lyso_161 1 2.242762e-03 4.596277e-06 ; 0.356400 2.735899e-01 3.876484e-01 1.896555e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1267 -CE3_Lyso_158 CD2_Lyso_161 1 2.242762e-03 4.596277e-06 ; 0.356400 2.735899e-01 3.876484e-01 1.896555e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1268 -CE3_Lyso_158 CE1_Lyso_161 1 1.555494e-03 2.862787e-06 ; 0.350069 2.112942e-01 1.516007e-01 2.490677e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1269 -CE3_Lyso_158 CE2_Lyso_161 1 1.555494e-03 2.862787e-06 ; 0.350069 2.112942e-01 1.516007e-01 2.490677e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1270 -CE3_Lyso_158 CZ_Lyso_161 1 2.707620e-03 1.181362e-05 ; 0.404234 1.551431e-01 4.295399e-02 2.102890e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1244 1271 -CE3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.285873e-06 ; 0.322924 -1.285873e-06 1.772200e-03 4.077198e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1244 1272 -CE3_Lyso_158 O_Lyso_161 1 5.283907e-04 8.346000e-07 ; 0.341261 8.363190e-02 7.575400e-03 1.489815e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1244 1274 -CE3_Lyso_158 N_Lyso_162 1 0.000000e+00 3.452286e-06 ; 0.350624 -3.452286e-06 2.675000e-07 2.398800e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1244 1275 -CE3_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.908287e-05 ; 0.404315 -1.908287e-05 6.337500e-05 9.573550e-04 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1244 1276 -CE3_Lyso_158 CB_Lyso_162 1 0.000000e+00 8.525254e-06 ; 0.378058 -8.525254e-06 1.973825e-04 1.943857e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1244 1277 -CE3_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.535687e-06 ; 0.369778 -6.535687e-06 1.254305e-03 1.548280e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1244 1278 -CE3_Lyso_158 CD_Lyso_162 1 0.000000e+00 1.065667e-05 ; 0.385155 -1.065667e-05 1.955750e-05 1.781890e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1244 1279 -CZ3_Lyso_158 C_Lyso_158 1 0.000000e+00 3.316719e-06 ; 0.349456 -3.316719e-06 6.402500e-06 1.795427e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1248 -CZ3_Lyso_158 O_Lyso_158 1 0.000000e+00 7.708499e-07 ; 0.309443 -7.708499e-07 8.113000e-05 1.844461e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1246 1249 -CZ3_Lyso_158 CA_Lyso_161 1 6.569549e-03 8.143664e-05 ; 0.481076 1.324925e-01 3.176419e-02 2.415660e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1246 1264 -CZ3_Lyso_158 CB_Lyso_161 1 4.543627e-03 1.935247e-05 ; 0.402614 2.666914e-01 4.454866e-01 2.492410e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1246 1265 -CZ3_Lyso_158 CG_Lyso_161 1 4.170950e-03 1.505215e-05 ; 0.391646 2.889425e-01 3.705256e-01 1.012407e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1266 -CZ3_Lyso_158 CD1_Lyso_161 1 2.300434e-03 5.257638e-06 ; 0.362936 2.516336e-01 3.119093e-01 2.338712e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1267 -CZ3_Lyso_158 CD2_Lyso_161 1 2.300434e-03 5.257638e-06 ; 0.362936 2.516336e-01 3.119093e-01 2.338712e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1268 -CZ3_Lyso_158 CE1_Lyso_161 1 2.413252e-03 6.667803e-06 ; 0.374596 2.183547e-01 1.867078e-01 2.673942e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1269 -CZ3_Lyso_158 CE2_Lyso_161 1 2.413252e-03 6.667803e-06 ; 0.374596 2.183547e-01 1.867078e-01 2.673942e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1270 -CZ3_Lyso_158 CZ_Lyso_161 1 3.026589e-03 1.423281e-05 ; 0.409314 1.609001e-01 6.952188e-02 3.043102e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1271 -CZ3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.289325e-05 ; 0.391318 -1.289325e-05 9.285015e-03 5.005365e-03 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1246 1272 -CZ3_Lyso_158 C_Lyso_161 1 0.000000e+00 3.584893e-06 ; 0.351728 -3.584893e-06 1.093575e-04 7.616050e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1246 1273 -CZ3_Lyso_158 O_Lyso_161 1 0.000000e+00 9.703007e-07 ; 0.315434 -9.703007e-07 4.274900e-04 6.411675e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1246 1274 -CH2_Lyso_158 CB_Lyso_161 1 0.000000e+00 1.222256e-04 ; 0.471987 -1.222256e-04 8.768080e-03 3.364103e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1247 1265 -CH2_Lyso_158 CG_Lyso_161 1 0.000000e+00 2.951028e-06 ; 0.346070 -2.951028e-06 5.485825e-04 7.995800e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1266 -CH2_Lyso_158 CD1_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.271000e-03 1.778515e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1267 -CH2_Lyso_158 CD2_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.271000e-03 1.778515e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1268 -CH2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.811031e-06 ; 0.344672 -2.811031e-06 1.586242e-03 2.723517e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1269 -CH2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.811031e-06 ; 0.344672 -2.811031e-06 1.586242e-03 2.723517e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1270 -CH2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 4.642875e-06 ; 0.359390 -4.642875e-06 1.401250e-05 2.543225e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1247 1271 - C_Lyso_158 CG_Lyso_159 1 0.000000e+00 6.155979e-06 ; 0.367938 -6.155979e-06 7.914584e-01 9.253627e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1253 - C_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.534761e-06 ; 0.327720 -1.534761e-06 3.441526e-01 3.538509e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1248 1254 - C_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.534761e-06 ; 0.327720 -1.534761e-06 3.441526e-01 3.538509e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1248 1255 - C_Lyso_158 O_Lyso_159 1 0.000000e+00 9.234858e-06 ; 0.380586 -9.234858e-06 9.851603e-01 9.465462e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1248 1257 - C_Lyso_158 N_Lyso_160 1 0.000000e+00 1.117539e-06 ; 0.319170 -1.117539e-06 9.999943e-01 9.821777e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1248 1258 - C_Lyso_158 CA_Lyso_160 1 0.000000e+00 5.162706e-06 ; 0.362582 -5.162706e-06 9.996051e-01 8.909606e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1248 1259 - C_Lyso_158 CB_Lyso_160 1 0.000000e+00 9.439626e-06 ; 0.381282 -9.439626e-06 3.624536e-01 2.621660e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1248 1260 - C_Lyso_158 C_Lyso_160 1 3.499135e-03 1.870565e-05 ; 0.418153 1.636397e-01 8.885037e-01 3.687382e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1261 - C_Lyso_158 N_Lyso_161 1 1.812102e-03 3.231716e-06 ; 0.348237 2.540223e-01 9.900843e-01 7.086767e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1248 1263 - C_Lyso_158 CA_Lyso_161 1 5.926067e-03 3.452978e-05 ; 0.424201 2.542607e-01 9.968385e-01 7.102107e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1248 1264 - C_Lyso_158 CB_Lyso_161 1 6.084442e-03 3.470910e-05 ; 0.422705 2.666479e-01 9.399204e-01 5.263120e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1248 1265 - C_Lyso_158 CG_Lyso_161 1 3.649705e-03 2.267286e-05 ; 0.428754 1.468754e-01 2.339154e-02 5.706175e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1266 - C_Lyso_158 CD1_Lyso_161 1 2.972022e-03 1.087460e-05 ; 0.392549 2.030631e-01 1.055010e-01 2.034157e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1267 - C_Lyso_158 CD2_Lyso_161 1 2.972022e-03 1.087460e-05 ; 0.392549 2.030631e-01 1.055010e-01 2.034157e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1268 - C_Lyso_158 C_Lyso_161 1 6.356717e-03 3.505148e-05 ; 0.420319 2.882036e-01 3.652402e-01 0.000000e+00 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1273 - C_Lyso_158 O_Lyso_161 1 1.070209e-03 1.377771e-06 ; 0.329826 2.078264e-01 8.448195e-02 1.484792e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1248 1274 - C_Lyso_158 N_Lyso_162 1 2.781324e-03 7.069677e-06 ; 0.369424 2.735543e-01 2.747039e-01 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1248 1275 - C_Lyso_158 CA_Lyso_162 1 8.598783e-03 6.560784e-05 ; 0.443697 2.817463e-01 3.221414e-01 0.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1248 1276 - C_Lyso_158 CB_Lyso_162 1 5.215179e-03 2.415123e-05 ; 0.408268 2.815393e-01 3.208472e-01 1.927000e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1248 1277 - C_Lyso_158 CG_Lyso_162 1 4.178049e-03 1.563436e-05 ; 0.394020 2.791302e-01 3.061635e-01 2.501900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1248 1278 - C_Lyso_158 CD_Lyso_162 1 3.727688e-03 1.352427e-05 ; 0.391994 2.568652e-01 1.985752e-01 3.171900e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1248 1279 - C_Lyso_158 CE_Lyso_162 1 2.136011e-03 4.361116e-06 ; 0.356177 2.615468e-01 2.175007e-01 3.060075e-04 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1248 1280 - C_Lyso_158 NZ_Lyso_162 1 1.115810e-03 1.432686e-06 ; 0.329681 2.172550e-01 9.192117e-02 5.128500e-04 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1248 1281 - C_Lyso_158 C_Lyso_162 1 3.831358e-03 1.932757e-05 ; 0.414131 1.898752e-01 5.397498e-02 1.038575e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1248 1282 - C_Lyso_158 O1_Lyso_162 1 1.039185e-03 1.595040e-06 ; 0.339636 1.692599e-01 3.614899e-02 2.525475e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1248 1283 - C_Lyso_158 O2_Lyso_162 1 1.039185e-03 1.595040e-06 ; 0.339636 1.692599e-01 3.614899e-02 0.000000e+00 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1248 1284 - O_Lyso_158 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1249 1249 - O_Lyso_158 CB_Lyso_159 1 0.000000e+00 1.312636e-05 ; 0.391903 -1.312636e-05 1.000000e+00 9.999231e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1252 - O_Lyso_158 CG_Lyso_159 1 0.000000e+00 3.241730e-06 ; 0.348791 -3.241730e-06 2.516947e-02 2.162727e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1253 - O_Lyso_158 OD1_Lyso_159 1 0.000000e+00 7.492432e-06 ; 0.374012 -7.492432e-06 2.374729e-01 3.370082e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1249 1254 - O_Lyso_158 OD2_Lyso_159 1 0.000000e+00 7.492432e-06 ; 0.374012 -7.492432e-06 2.374729e-01 3.370082e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1249 1255 - O_Lyso_158 C_Lyso_159 1 0.000000e+00 5.292240e-07 ; 0.299896 -5.292240e-07 9.999807e-01 9.959455e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1256 - O_Lyso_158 O_Lyso_159 1 0.000000e+00 4.611869e-06 ; 0.359189 -4.611869e-06 9.990135e-01 9.599189e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1249 1257 - O_Lyso_158 N_Lyso_160 1 0.000000e+00 6.685800e-07 ; 0.305794 -6.685800e-07 9.846206e-01 8.160077e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1249 1258 - O_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.318961e-06 ; 0.339189 -2.318961e-06 9.772974e-01 6.834567e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1249 1259 - O_Lyso_158 CB_Lyso_160 1 0.000000e+00 1.324849e-05 ; 0.392206 -1.324849e-05 1.312118e-01 2.963708e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1249 1260 - O_Lyso_158 C_Lyso_160 1 1.229049e-03 2.146667e-06 ; 0.347029 1.759194e-01 9.326385e-01 3.048385e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1261 - O_Lyso_158 O_Lyso_160 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.672296e-01 1.025215e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1249 1262 - O_Lyso_158 N_Lyso_161 1 2.720066e-04 7.815571e-08 ; 0.256880 2.366672e-01 9.757730e-01 9.787882e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1249 1263 - O_Lyso_158 CA_Lyso_161 1 1.001409e-03 1.100924e-06 ; 0.321261 2.277223e-01 9.840108e-01 1.174574e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1249 1264 - O_Lyso_158 CB_Lyso_161 1 1.172388e-03 1.415883e-06 ; 0.326332 2.426919e-01 9.575975e-01 8.543665e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1265 - O_Lyso_158 CG_Lyso_161 1 2.503454e-03 7.139066e-06 ; 0.376574 2.194713e-01 2.044372e-01 2.864970e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1266 - O_Lyso_158 CD1_Lyso_161 1 1.106031e-03 1.742645e-06 ; 0.341120 1.754956e-01 1.584971e-01 5.223450e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1267 - O_Lyso_158 CD2_Lyso_161 1 1.106031e-03 1.742645e-06 ; 0.341120 1.754956e-01 1.584971e-01 5.223450e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1268 - O_Lyso_158 CE1_Lyso_161 1 0.000000e+00 1.021758e-06 ; 0.316796 -1.021758e-06 1.058052e-03 5.022787e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1269 - O_Lyso_158 CE2_Lyso_161 1 0.000000e+00 1.021758e-06 ; 0.316796 -1.021758e-06 1.058052e-03 5.022787e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1270 - O_Lyso_158 C_Lyso_161 1 1.381465e-03 1.466840e-06 ; 0.319404 3.252645e-01 9.422648e-01 1.687745e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1273 - O_Lyso_158 O_Lyso_161 1 6.982694e-04 5.267532e-07 ; 0.301715 2.314082e-01 8.885538e-01 9.872705e-03 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1249 1274 - O_Lyso_158 N_Lyso_162 1 3.970154e-04 1.299418e-07 ; 0.262517 3.032537e-01 4.894142e-01 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1249 1275 - O_Lyso_158 CA_Lyso_162 1 2.408668e-03 4.737869e-06 ; 0.353971 3.061336e-01 5.176041e-01 1.500675e-04 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1249 1276 - O_Lyso_158 CB_Lyso_162 1 1.585985e-03 2.089078e-06 ; 0.331087 3.010117e-01 4.685359e-01 5.002050e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1277 - O_Lyso_158 CG_Lyso_162 1 1.460310e-03 1.793188e-06 ; 0.327238 2.973065e-01 4.359655e-01 8.683050e-04 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1278 - O_Lyso_158 CD_Lyso_162 1 1.512035e-03 2.167010e-06 ; 0.335776 2.637562e-01 2.270487e-01 1.178110e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1279 - O_Lyso_158 CE_Lyso_162 1 7.918970e-04 6.267768e-07 ; 0.304140 2.501292e-01 2.045181e-01 1.579010e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1249 1280 - O_Lyso_158 NZ_Lyso_162 1 2.000546e-04 5.003932e-08 ; 0.251012 1.999520e-01 6.565862e-02 8.257675e-04 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1249 1281 - O_Lyso_158 C_Lyso_162 1 1.920391e-03 3.851610e-06 ; 0.355120 2.393740e-01 1.413226e-01 3.943425e-04 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1249 1282 - O_Lyso_158 O1_Lyso_162 1 7.136813e-04 6.439054e-07 ; 0.310851 1.977546e-01 1.103417e-01 2.358835e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1249 1283 - O_Lyso_158 O2_Lyso_162 1 8.179553e-04 7.379846e-07 ; 0.310851 2.266480e-01 1.103417e-01 1.311880e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1249 1284 - N_Lyso_159 OD1_Lyso_159 1 0.000000e+00 5.163147e-07 ; 0.299279 -5.163147e-07 6.473278e-01 7.601659e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1250 1254 - N_Lyso_159 OD2_Lyso_159 1 0.000000e+00 5.163147e-07 ; 0.299279 -5.163147e-07 6.473278e-01 7.601659e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1250 1255 - N_Lyso_159 CA_Lyso_160 1 0.000000e+00 4.194506e-06 ; 0.356361 -4.194506e-06 9.999996e-01 9.999846e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1250 1259 - N_Lyso_159 CB_Lyso_160 1 0.000000e+00 3.813358e-06 ; 0.353543 -3.813358e-06 2.321954e-01 1.632304e-01 0.005246 0.001345 2.742926e-06 0.498753 True md_ensemble 1250 1260 - N_Lyso_159 C_Lyso_160 1 0.000000e+00 1.800920e-06 ; 0.332117 -1.800920e-06 6.363501e-02 2.027513e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1250 1261 - N_Lyso_159 N_Lyso_161 1 3.968179e-03 1.345378e-05 ; 0.387593 2.926027e-01 5.241284e-01 1.771747e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1250 1263 - N_Lyso_159 CA_Lyso_161 1 1.100220e-02 1.182984e-04 ; 0.469804 2.558114e-01 1.945474e-01 1.094017e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1250 1264 - N_Lyso_159 CB_Lyso_161 1 0.000000e+00 4.725264e-06 ; 0.359917 -4.725264e-06 2.037975e-04 5.492150e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1250 1265 - N_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.663498e-06 ; 0.329928 -1.663498e-06 6.806575e-04 6.686100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1250 1267 - N_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.663498e-06 ; 0.329928 -1.663498e-06 6.806575e-04 6.686100e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1250 1268 - N_Lyso_159 O_Lyso_161 1 2.532586e-04 2.043291e-07 ; 0.305113 7.847622e-02 6.186227e-03 0.000000e+00 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1250 1274 - N_Lyso_159 N_Lyso_162 1 1.398984e-03 5.042671e-06 ; 0.391569 9.702978e-02 8.873830e-03 0.000000e+00 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1250 1275 - N_Lyso_159 CA_Lyso_162 1 7.440851e-03 7.246282e-05 ; 0.462114 1.910161e-01 5.518585e-02 0.000000e+00 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1250 1276 - N_Lyso_159 CB_Lyso_162 1 4.285285e-03 2.223204e-05 ; 0.416070 2.065000e-01 7.457440e-02 8.195025e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1250 1277 - N_Lyso_159 CG_Lyso_162 1 3.875019e-03 1.536465e-05 ; 0.397840 2.443233e-01 1.555995e-01 1.809650e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1250 1278 - N_Lyso_159 CD_Lyso_162 1 3.229562e-03 1.104260e-05 ; 0.388140 2.361325e-01 1.326895e-01 3.851400e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1250 1279 - N_Lyso_159 CE_Lyso_162 1 2.320935e-03 5.274331e-06 ; 0.362591 2.553280e-01 1.927273e-01 7.934275e-04 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1250 1280 - N_Lyso_159 NZ_Lyso_162 1 1.553783e-03 3.019794e-06 ; 0.353263 1.998681e-01 6.555157e-02 2.985900e-04 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1250 1281 - N_Lyso_159 C_Lyso_162 1 1.378222e-03 5.463768e-06 ; 0.397828 8.691328e-02 7.289152e-03 0.000000e+00 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1250 1282 - N_Lyso_159 O1_Lyso_162 1 6.882069e-04 9.044380e-07 ; 0.330961 1.309180e-01 1.715132e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1250 1283 - N_Lyso_159 O2_Lyso_162 1 6.882069e-04 9.044380e-07 ; 0.330961 1.309180e-01 1.715132e-02 0.000000e+00 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1250 1284 - CA_Lyso_159 CB_Lyso_160 1 0.000000e+00 3.767922e-05 ; 0.427900 -3.767922e-05 9.999906e-01 1.000000e+00 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1251 1260 - CA_Lyso_159 C_Lyso_160 1 0.000000e+00 1.154090e-05 ; 0.387722 -1.154090e-05 1.000000e+00 9.999861e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1251 1261 - CA_Lyso_159 O_Lyso_160 1 0.000000e+00 3.953720e-06 ; 0.354610 -3.953720e-06 4.509965e-03 6.663863e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1251 1262 - CA_Lyso_159 N_Lyso_161 1 0.000000e+00 3.866632e-06 ; 0.353952 -3.866632e-06 1.000000e+00 4.180948e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1251 1263 - CA_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.093782e-05 ; 0.420928 -3.093782e-05 9.998909e-01 3.984353e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1251 1264 - CA_Lyso_159 CB_Lyso_161 1 0.000000e+00 5.727018e-05 ; 0.443092 -5.727018e-05 3.376128e-01 1.303143e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1251 1265 - CA_Lyso_159 CD1_Lyso_161 1 0.000000e+00 8.661316e-06 ; 0.378558 -8.661316e-06 4.452002e-03 4.718747e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1251 1267 - CA_Lyso_159 CD2_Lyso_161 1 0.000000e+00 8.661316e-06 ; 0.378558 -8.661316e-06 4.452002e-03 4.718747e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1251 1268 - CA_Lyso_159 C_Lyso_161 1 6.185778e-03 6.897595e-05 ; 0.472662 1.386855e-01 4.869413e-01 3.283029e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1251 1273 - CA_Lyso_159 O_Lyso_161 1 0.000000e+00 2.122189e-06 ; 0.336691 -2.122189e-06 5.229389e-02 4.056649e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1251 1274 - CA_Lyso_159 N_Lyso_162 1 4.683008e-03 2.388816e-05 ; 0.414900 2.295129e-01 4.926760e-01 5.679625e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1251 1275 - CA_Lyso_159 CA_Lyso_162 1 9.139411e-03 1.134377e-04 ; 0.481179 1.840853e-01 6.886328e-01 1.920364e-02 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1251 1276 - CA_Lyso_159 CB_Lyso_162 1 3.610835e-03 1.613380e-05 ; 0.405840 2.020312e-01 6.661721e-01 1.310473e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1251 1277 - CA_Lyso_159 CG_Lyso_162 1 2.207531e-03 6.111156e-06 ; 0.374716 1.993564e-01 5.436508e-01 1.126551e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1251 1278 - CA_Lyso_159 CD_Lyso_162 1 1.894746e-03 4.485651e-06 ; 0.365072 2.000858e-01 4.762822e-01 9.730495e-03 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1251 1279 - CA_Lyso_159 CE_Lyso_162 1 1.359413e-03 2.428783e-06 ; 0.348342 1.902192e-01 4.172327e-01 1.032697e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1251 1280 - CA_Lyso_159 NZ_Lyso_162 1 1.522433e-03 3.032324e-06 ; 0.354710 1.910914e-01 3.084936e-01 7.507152e-03 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1251 1281 - CA_Lyso_159 C_Lyso_162 1 3.107077e-03 1.259032e-05 ; 0.399283 1.916934e-01 1.726301e-01 4.152037e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1251 1282 - CA_Lyso_159 O1_Lyso_162 1 4.776139e-04 3.812393e-07 ; 0.304570 1.495878e-01 9.922673e-02 5.411980e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1251 1283 - CA_Lyso_159 O2_Lyso_162 1 5.579671e-04 4.453786e-07 ; 0.304570 1.747543e-01 9.922673e-02 3.317605e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1251 1284 - CB_Lyso_159 CA_Lyso_160 1 0.000000e+00 3.003997e-05 ; 0.419896 -3.003997e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1252 1259 - CB_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.030572e-05 ; 0.384081 -1.030572e-05 6.978375e-01 3.758189e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1252 1260 - CB_Lyso_159 C_Lyso_160 1 0.000000e+00 1.208936e-04 ; 0.471556 -1.208936e-04 9.684447e-03 5.748394e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1252 1261 - CB_Lyso_159 N_Lyso_161 1 0.000000e+00 5.956875e-06 ; 0.366931 -5.956875e-06 2.227750e-05 1.370009e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1252 1263 - CB_Lyso_159 CA_Lyso_161 1 0.000000e+00 4.244817e-05 ; 0.432170 -4.244817e-05 8.357500e-05 1.506985e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1252 1264 - CB_Lyso_159 O_Lyso_161 1 0.000000e+00 4.790991e-06 ; 0.360331 -4.790991e-06 5.978250e-05 4.594936e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1252 1274 - CB_Lyso_159 N_Lyso_162 1 0.000000e+00 2.584213e-06 ; 0.342264 -2.584213e-06 2.291650e-04 8.708047e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1252 1275 - CB_Lyso_159 CA_Lyso_162 1 0.000000e+00 1.279289e-04 ; 0.473784 -1.279289e-04 4.068449e-02 2.576295e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1252 1276 - CB_Lyso_159 CB_Lyso_162 1 3.632996e-03 3.140369e-05 ; 0.453022 1.050725e-01 1.481026e-01 1.919654e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1252 1277 - CB_Lyso_159 CG_Lyso_162 1 3.381423e-03 2.297903e-05 ; 0.435216 1.243963e-01 2.057607e-01 1.831610e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1252 1278 - CB_Lyso_159 CD_Lyso_162 1 1.997155e-03 7.475531e-06 ; 0.394038 1.333894e-01 2.382654e-01 1.780675e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1252 1279 - CB_Lyso_159 CE_Lyso_162 1 1.680910e-03 4.753019e-06 ; 0.376043 1.486139e-01 2.766881e-01 1.537952e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1252 1280 - CB_Lyso_159 NZ_Lyso_162 1 1.788473e-03 5.267767e-06 ; 0.378609 1.518022e-01 1.887650e-01 9.861617e-03 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1252 1281 - CB_Lyso_159 C_Lyso_162 1 0.000000e+00 2.148342e-05 ; 0.408327 -2.148342e-05 2.001111e-02 7.279590e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1252 1282 - CB_Lyso_159 O1_Lyso_162 1 0.000000e+00 2.970764e-06 ; 0.346263 -2.970764e-06 2.222620e-02 5.762430e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1252 1283 - CB_Lyso_159 O2_Lyso_162 1 6.602711e-04 1.339507e-06 ; 0.355798 8.136538e-02 2.222620e-02 4.568070e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1252 1284 - CG_Lyso_159 O_Lyso_159 1 0.000000e+00 5.794932e-07 ; 0.302172 -5.794932e-07 6.202839e-01 6.418382e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1253 1257 - CG_Lyso_159 N_Lyso_160 1 0.000000e+00 5.098734e-06 ; 0.362206 -5.098734e-06 6.208435e-01 7.604666e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1253 1258 - CG_Lyso_159 CA_Lyso_160 1 0.000000e+00 2.091061e-05 ; 0.407409 -2.091061e-05 3.144413e-01 3.363848e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1253 1259 - CG_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.753278e-05 ; 0.401471 -1.753278e-05 2.839754e-02 3.015769e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1253 1260 - CG_Lyso_159 CA_Lyso_162 1 0.000000e+00 8.115689e-06 ; 0.376511 -8.115689e-06 2.243575e-04 7.035175e-03 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1253 1276 - CG_Lyso_159 CB_Lyso_162 1 0.000000e+00 1.259192e-05 ; 0.390548 -1.259192e-05 9.264070e-03 7.604427e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1253 1277 - CG_Lyso_159 CG_Lyso_162 1 2.365868e-03 1.444972e-05 ; 0.427541 9.684147e-02 3.831010e-02 5.827535e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1253 1278 - CG_Lyso_159 CD_Lyso_162 1 2.006966e-03 7.234055e-06 ; 0.391568 1.391996e-01 1.268398e-01 8.466650e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1253 1279 - CG_Lyso_159 CE_Lyso_162 1 1.819480e-03 4.684906e-06 ; 0.370219 1.766582e-01 1.849008e-01 5.957400e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1253 1280 - CG_Lyso_159 NZ_Lyso_162 1 6.924151e-04 8.060862e-07 ; 0.324341 1.486934e-01 1.346076e-01 7.470520e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1253 1281 - CG_Lyso_159 C_Lyso_162 1 0.000000e+00 3.606752e-06 ; 0.351906 -3.606752e-06 1.506725e-04 1.958985e-03 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1253 1282 -OD1_Lyso_159 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1254 1254 -OD1_Lyso_159 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1254 1255 -OD1_Lyso_159 C_Lyso_159 1 0.000000e+00 8.172574e-07 ; 0.310954 -8.172574e-07 4.908387e-01 5.060617e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1254 1256 -OD1_Lyso_159 O_Lyso_159 1 0.000000e+00 1.389117e-06 ; 0.325009 -1.389117e-06 4.272898e-01 3.918031e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1254 1257 -OD1_Lyso_159 N_Lyso_160 1 0.000000e+00 1.202208e-06 ; 0.321118 -1.202208e-06 9.574685e-02 1.701875e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1254 1258 -OD1_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.983475e-06 ; 0.375996 -7.983475e-06 8.131382e-02 1.330279e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1254 1259 -OD1_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.798584e-05 ; 0.402325 -1.798584e-05 1.043948e-02 1.456276e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1254 1260 -OD1_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1254 1262 -OD1_Lyso_159 O_Lyso_161 1 0.000000e+00 8.426637e-06 ; 0.377692 -8.426637e-06 1.277225e-04 2.465243e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1254 1274 -OD1_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.949644e-06 ; 0.361311 -4.949644e-06 1.367675e-04 3.102010e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1254 1276 -OD1_Lyso_159 CB_Lyso_162 1 0.000000e+00 1.649214e-06 ; 0.329690 -1.649214e-06 3.905185e-03 4.193210e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1254 1277 -OD1_Lyso_159 CG_Lyso_162 1 4.959012e-04 7.896840e-07 ; 0.341725 7.785330e-02 1.676018e-02 3.688127e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1254 1278 -OD1_Lyso_159 CD_Lyso_162 1 6.161931e-04 7.418824e-07 ; 0.326164 1.279495e-01 6.408437e-02 5.323725e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1254 1279 -OD1_Lyso_159 CE_Lyso_162 1 3.979140e-04 2.531948e-07 ; 0.293277 1.563376e-01 9.375510e-02 4.484562e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1254 1280 -OD1_Lyso_159 NZ_Lyso_162 1 9.093766e-05 1.329110e-08 ; 0.229511 1.555488e-01 8.500119e-02 4.128687e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1254 1281 -OD1_Lyso_159 C_Lyso_162 1 0.000000e+00 1.024782e-06 ; 0.316874 -1.024782e-06 4.021000e-05 7.992775e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1254 1282 -OD1_Lyso_159 O1_Lyso_162 1 0.000000e+00 8.933960e-06 ; 0.379537 -8.933960e-06 1.574407e-02 4.054412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 1254 1283 -OD1_Lyso_159 O2_Lyso_162 1 8.227740e-04 2.108789e-06 ; 0.369935 8.025425e-02 1.574407e-02 3.306497e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 1254 1284 -OD2_Lyso_159 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1255 1255 -OD2_Lyso_159 C_Lyso_159 1 0.000000e+00 8.172574e-07 ; 0.310954 -8.172574e-07 4.908387e-01 5.060617e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1255 1256 -OD2_Lyso_159 O_Lyso_159 1 0.000000e+00 1.389117e-06 ; 0.325009 -1.389117e-06 4.272898e-01 3.918031e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1255 1257 -OD2_Lyso_159 N_Lyso_160 1 0.000000e+00 1.202208e-06 ; 0.321118 -1.202208e-06 9.574685e-02 1.701875e-01 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1255 1258 -OD2_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.983475e-06 ; 0.375996 -7.983475e-06 8.131382e-02 1.330279e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1255 1259 -OD2_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.798584e-05 ; 0.402325 -1.798584e-05 1.043948e-02 1.456276e-02 0.005246 0.001345 1.217465e-06 0.466111 True md_ensemble 1255 1260 -OD2_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 1255 1262 -OD2_Lyso_159 O_Lyso_161 1 0.000000e+00 8.426637e-06 ; 0.377692 -8.426637e-06 1.277225e-04 2.465243e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1255 1274 -OD2_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.949644e-06 ; 0.361311 -4.949644e-06 1.367675e-04 3.102010e-03 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1255 1276 -OD2_Lyso_159 CB_Lyso_162 1 0.000000e+00 1.649214e-06 ; 0.329690 -1.649214e-06 3.905185e-03 4.193210e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1255 1277 -OD2_Lyso_159 CG_Lyso_162 1 4.959012e-04 7.896840e-07 ; 0.341725 7.785330e-02 1.676018e-02 3.688127e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1255 1278 -OD2_Lyso_159 CD_Lyso_162 1 6.161931e-04 7.418824e-07 ; 0.326164 1.279495e-01 6.408437e-02 5.323725e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1255 1279 -OD2_Lyso_159 CE_Lyso_162 1 3.979140e-04 2.531948e-07 ; 0.293277 1.563376e-01 9.375510e-02 4.484562e-03 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1255 1280 -OD2_Lyso_159 NZ_Lyso_162 1 9.093766e-05 1.329110e-08 ; 0.229511 1.555488e-01 8.500119e-02 4.128687e-03 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1255 1281 -OD2_Lyso_159 C_Lyso_162 1 0.000000e+00 1.024782e-06 ; 0.316874 -1.024782e-06 4.021000e-05 7.992775e-04 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1255 1282 -OD2_Lyso_159 O1_Lyso_162 1 0.000000e+00 8.933960e-06 ; 0.379537 -8.933960e-06 1.574407e-02 4.054412e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 1255 1283 -OD2_Lyso_159 O2_Lyso_162 1 8.227740e-04 2.108789e-06 ; 0.369935 8.025425e-02 1.574407e-02 3.306497e-03 0.005246 0.001345 1.965819e-06 0.485099 True md_ensemble 1255 1284 - C_Lyso_159 O_Lyso_160 1 0.000000e+00 1.263359e-05 ; 0.390655 -1.263359e-05 8.834898e-01 8.606477e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1256 1262 - C_Lyso_159 N_Lyso_161 1 0.000000e+00 8.033953e-07 ; 0.310511 -8.033953e-07 1.000000e+00 9.069761e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1256 1263 - C_Lyso_159 CA_Lyso_161 1 0.000000e+00 5.327137e-06 ; 0.363531 -5.327137e-06 9.999999e-01 7.065939e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1256 1264 - C_Lyso_159 CB_Lyso_161 1 0.000000e+00 1.500533e-05 ; 0.396297 -1.500533e-05 2.075767e-01 1.688675e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1256 1265 - C_Lyso_159 CG_Lyso_161 1 0.000000e+00 4.926836e-06 ; 0.361172 -4.926836e-06 1.500000e-07 2.551463e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1256 1266 - C_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.753522e-06 ; 0.331380 -1.753522e-06 2.103620e-03 5.039500e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1256 1267 - C_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.753522e-06 ; 0.331380 -1.753522e-06 2.103620e-03 5.039500e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1256 1268 - C_Lyso_159 C_Lyso_161 1 2.625556e-03 1.273204e-05 ; 0.411414 1.353582e-01 6.029514e-01 4.336896e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1256 1273 - C_Lyso_159 O_Lyso_161 1 0.000000e+00 1.112376e-06 ; 0.319047 -1.112376e-06 3.451478e-02 3.739139e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1256 1274 - C_Lyso_159 N_Lyso_162 1 1.861187e-03 3.925977e-06 ; 0.358118 2.205831e-01 5.601334e-01 7.681795e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1256 1275 - C_Lyso_159 CA_Lyso_162 1 6.286306e-03 4.691326e-05 ; 0.442062 2.105889e-01 6.352243e-01 1.058033e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1256 1276 - C_Lyso_159 CB_Lyso_162 1 3.031797e-03 1.025455e-05 ; 0.387438 2.240905e-01 5.301274e-01 6.790955e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1256 1277 - C_Lyso_159 CG_Lyso_162 1 2.445259e-03 6.829452e-06 ; 0.375270 2.188789e-01 4.258883e-01 6.037525e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1256 1278 - C_Lyso_159 CD_Lyso_162 1 3.478337e-03 1.275756e-05 ; 0.392705 2.370914e-01 3.373974e-01 3.356600e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1256 1279 - C_Lyso_159 CE_Lyso_162 1 2.254704e-03 5.815696e-06 ; 0.370327 2.185331e-01 2.760370e-01 3.939585e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1256 1280 - C_Lyso_159 NZ_Lyso_162 1 1.238491e-03 2.185747e-06 ; 0.347630 1.754389e-01 9.059883e-02 2.989075e-03 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1256 1281 - C_Lyso_159 C_Lyso_162 1 3.724424e-03 1.590101e-05 ; 0.402774 2.180889e-01 9.342392e-02 4.455100e-04 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1256 1282 - C_Lyso_159 O1_Lyso_162 1 1.072996e-03 1.683771e-06 ; 0.340890 1.709437e-01 4.357175e-02 1.568852e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1256 1283 - C_Lyso_159 O2_Lyso_162 1 1.122712e-03 1.761787e-06 ; 0.340890 1.788642e-01 4.357175e-02 1.041835e-03 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1256 1284 - O_Lyso_159 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1257 1257 - O_Lyso_159 CB_Lyso_160 1 0.000000e+00 2.712485e-05 ; 0.416339 -2.712485e-05 9.999998e-01 9.993724e-01 0.005246 0.001345 1.503992e-06 0.474393 True md_ensemble 1257 1260 - O_Lyso_159 C_Lyso_160 1 0.000000e+00 7.910190e-07 ; 0.310110 -7.910190e-07 1.000000e+00 9.829578e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1257 1261 - O_Lyso_159 O_Lyso_160 1 0.000000e+00 1.005603e-05 ; 0.383297 -1.005603e-05 9.961230e-01 8.634605e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1257 1262 - O_Lyso_159 N_Lyso_161 1 0.000000e+00 1.031269e-06 ; 0.317040 -1.031269e-06 9.792583e-01 5.496829e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1257 1263 - O_Lyso_159 CA_Lyso_161 1 0.000000e+00 4.434894e-06 ; 0.358020 -4.434894e-06 8.882814e-01 4.150052e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1257 1264 - O_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.345064e-06 ; 0.339505 -2.345064e-06 5.086500e-04 1.489917e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1257 1265 - O_Lyso_159 C_Lyso_161 1 1.202734e-03 2.707930e-06 ; 0.362030 1.335494e-01 4.226639e-01 3.148965e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1257 1273 - O_Lyso_159 O_Lyso_161 1 0.000000e+00 1.185023e-05 ; 0.388577 -1.185023e-05 2.216402e-01 1.013113e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1257 1274 - O_Lyso_159 N_Lyso_162 1 4.176140e-04 2.100471e-07 ; 0.282005 2.075743e-01 5.478351e-01 9.675662e-03 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1257 1275 - O_Lyso_159 CA_Lyso_162 1 1.721076e-03 3.701940e-06 ; 0.359284 2.000371e-01 6.541926e-01 1.337791e-02 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1257 1276 - O_Lyso_159 CB_Lyso_162 1 7.187622e-04 5.999195e-07 ; 0.306844 2.152868e-01 5.947243e-01 9.040940e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1257 1277 - O_Lyso_159 CG_Lyso_162 1 7.386954e-04 6.746061e-07 ; 0.311480 2.022183e-01 4.900142e-01 9.604405e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1257 1278 - O_Lyso_159 CD_Lyso_162 1 9.312890e-04 1.008617e-06 ; 0.320460 2.149725e-01 3.661896e-01 5.600910e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1257 1279 - O_Lyso_159 CE_Lyso_162 1 5.070304e-04 3.353192e-07 ; 0.295169 1.916680e-01 2.515031e-01 6.052057e-03 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1257 1280 - O_Lyso_159 NZ_Lyso_162 1 1.656325e-04 4.077119e-08 ; 0.250343 1.682200e-01 1.068861e-01 4.057885e-03 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1257 1281 - O_Lyso_159 C_Lyso_162 1 1.495760e-03 2.488010e-06 ; 0.344217 2.248078e-01 1.732253e-01 2.188287e-03 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1257 1282 - O_Lyso_159 O1_Lyso_162 1 6.757935e-04 6.414552e-07 ; 0.313491 1.779925e-01 2.931423e-01 9.202965e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1257 1283 - O_Lyso_159 O2_Lyso_162 1 7.098675e-04 6.737978e-07 ; 0.313491 1.869670e-01 2.931423e-01 7.729260e-03 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1257 1284 - N_Lyso_160 CA_Lyso_161 1 0.000000e+00 4.631686e-06 ; 0.359317 -4.631686e-06 9.999952e-01 9.999073e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1258 1264 - N_Lyso_160 CB_Lyso_161 1 0.000000e+00 5.444926e-06 ; 0.364194 -5.444926e-06 6.007343e-01 2.480450e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1258 1265 - N_Lyso_160 CG_Lyso_161 1 0.000000e+00 7.326902e-06 ; 0.373316 -7.326902e-06 7.623922e-03 2.210665e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1266 - N_Lyso_160 CD1_Lyso_161 1 1.037842e-03 3.803819e-06 ; 0.392658 7.079180e-02 1.397407e-01 3.527643e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1267 - N_Lyso_160 CD2_Lyso_161 1 1.037842e-03 3.803819e-06 ; 0.392658 7.079180e-02 1.397407e-01 3.527643e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1268 - N_Lyso_160 CE1_Lyso_161 1 0.000000e+00 2.713226e-07 ; 0.283655 -2.713226e-07 4.316867e-03 7.611888e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1269 - N_Lyso_160 CE2_Lyso_161 1 0.000000e+00 2.713226e-07 ; 0.283655 -2.713226e-07 4.316867e-03 7.611888e-03 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1270 - N_Lyso_160 C_Lyso_161 1 0.000000e+00 1.712932e-06 ; 0.330734 -1.712932e-06 1.046244e-01 5.262217e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1273 - N_Lyso_160 O_Lyso_161 1 0.000000e+00 2.044781e-07 ; 0.277047 -2.044781e-07 2.225622e-03 2.386900e-02 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1258 1274 - N_Lyso_160 N_Lyso_162 1 2.013954e-03 6.889389e-06 ; 0.388170 1.471832e-01 1.232823e-01 7.045882e-03 0.005246 0.001345 8.752940e-07 0.453469 True md_ensemble 1258 1275 - N_Lyso_160 CA_Lyso_162 1 5.587965e-03 6.215995e-05 ; 0.472472 1.255847e-01 4.251142e-02 3.697772e-03 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1258 1276 - N_Lyso_160 CB_Lyso_162 1 4.438977e-03 2.876149e-05 ; 0.431772 1.712751e-01 3.975971e-02 1.422397e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1258 1277 - N_Lyso_160 CG_Lyso_162 1 4.442075e-03 2.813563e-05 ; 0.430142 1.753296e-01 6.782877e-02 2.242600e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1258 1278 - N_Lyso_160 CD_Lyso_162 1 2.257020e-03 1.405423e-05 ; 0.428922 9.061575e-02 7.833295e-03 1.093520e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1258 1279 - N_Lyso_160 CE_Lyso_162 1 2.873200e-03 1.741881e-05 ; 0.427014 1.184822e-01 2.207069e-02 2.204097e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1258 1280 - N_Lyso_160 C_Lyso_162 1 0.000000e+00 3.456590e-06 ; 0.350661 -3.456590e-06 2.625000e-07 1.390825e-04 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1258 1282 - N_Lyso_160 O1_Lyso_162 1 0.000000e+00 5.655427e-07 ; 0.301559 -5.655427e-07 7.015000e-05 1.427102e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1258 1283 - N_Lyso_160 O2_Lyso_162 1 0.000000e+00 5.703777e-07 ; 0.301773 -5.703777e-07 7.015000e-05 1.549492e-03 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1258 1284 - CA_Lyso_160 CB_Lyso_161 1 0.000000e+00 3.861102e-05 ; 0.428772 -3.861102e-05 9.999994e-01 9.999958e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1259 1265 - CA_Lyso_160 CG_Lyso_161 1 0.000000e+00 9.722778e-06 ; 0.382222 -9.722778e-06 9.968267e-01 6.057369e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1266 - CA_Lyso_160 CD1_Lyso_161 1 0.000000e+00 4.895608e-06 ; 0.360981 -4.895608e-06 5.771325e-01 3.705085e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1267 - CA_Lyso_160 CD2_Lyso_161 1 0.000000e+00 4.895608e-06 ; 0.360981 -4.895608e-06 5.771325e-01 3.705085e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1268 - CA_Lyso_160 CE1_Lyso_161 1 0.000000e+00 7.447452e-06 ; 0.373824 -7.447452e-06 4.198159e-01 1.307683e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1269 - CA_Lyso_160 CE2_Lyso_161 1 0.000000e+00 7.447452e-06 ; 0.373824 -7.447452e-06 4.198159e-01 1.307683e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1270 - CA_Lyso_160 CZ_Lyso_161 1 0.000000e+00 1.603512e-05 ; 0.398495 -1.603512e-05 8.405645e-02 3.014277e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1271 - CA_Lyso_160 OH_Lyso_161 1 0.000000e+00 8.783397e-06 ; 0.378999 -8.783397e-06 4.009000e-05 2.497550e-04 0.005246 0.001345 5.735738e-06 0.530376 True md_ensemble 1259 1272 - CA_Lyso_160 C_Lyso_161 1 0.000000e+00 1.767824e-05 ; 0.401748 -1.767824e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1273 - CA_Lyso_160 O_Lyso_161 1 0.000000e+00 2.919556e-05 ; 0.418899 -2.919556e-05 7.824466e-02 6.313066e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1259 1274 - CA_Lyso_160 N_Lyso_162 1 0.000000e+00 6.883776e-06 ; 0.371380 -6.883776e-06 9.187022e-01 4.966947e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1259 1275 - CA_Lyso_160 CA_Lyso_162 1 0.000000e+00 5.604185e-05 ; 0.442292 -5.604185e-05 8.873182e-01 4.751136e-01 0.005246 0.001345 6.555574e-05 0.649759 True md_ensemble 1259 1276 - CA_Lyso_160 CB_Lyso_162 1 4.468436e-03 6.776685e-05 ; 0.497520 7.366035e-02 5.211523e-01 1.244232e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1259 1277 - CA_Lyso_160 CG_Lyso_162 1 0.000000e+00 3.059339e-05 ; 0.420535 -3.059339e-05 3.137469e-01 1.224504e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1259 1278 - CA_Lyso_160 CD_Lyso_162 1 0.000000e+00 5.531760e-05 ; 0.441813 -5.531760e-05 1.001880e-01 4.623279e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1259 1279 - CA_Lyso_160 CE_Lyso_162 1 0.000000e+00 2.092407e-05 ; 0.407431 -2.092407e-05 8.836653e-02 4.135949e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1259 1280 - CA_Lyso_160 NZ_Lyso_162 1 0.000000e+00 9.302589e-06 ; 0.380818 -9.302589e-06 1.694446e-02 2.782711e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1259 1281 - CA_Lyso_160 C_Lyso_162 1 0.000000e+00 7.194537e-05 ; 0.451596 -7.194537e-05 1.481960e-02 4.999334e-02 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1259 1282 - CA_Lyso_160 O1_Lyso_162 1 0.000000e+00 2.565022e-05 ; 0.414404 -2.565022e-05 5.990542e-03 3.667918e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1259 1283 - CA_Lyso_160 O2_Lyso_162 1 0.000000e+00 2.676925e-05 ; 0.415882 -2.676925e-05 5.990542e-03 3.594876e-02 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1259 1284 - CB_Lyso_160 CA_Lyso_161 1 0.000000e+00 3.429562e-05 ; 0.424558 -3.429562e-05 9.999964e-01 9.999999e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1260 1264 - CB_Lyso_160 CB_Lyso_161 1 0.000000e+00 1.279978e-05 ; 0.391081 -1.279978e-05 8.667884e-01 4.927726e-01 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1260 1265 - CB_Lyso_160 CG_Lyso_161 1 2.532321e-03 1.436869e-05 ; 0.422328 1.115733e-01 6.288206e-01 7.182700e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1266 - CB_Lyso_160 CD1_Lyso_161 1 8.033492e-04 1.541016e-06 ; 0.352493 1.046988e-01 5.051330e-01 6.595116e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1267 - CB_Lyso_160 CD2_Lyso_161 1 8.033492e-04 1.541016e-06 ; 0.352493 1.046988e-01 5.051330e-01 6.595116e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1268 - CB_Lyso_160 CE1_Lyso_161 1 1.303784e-03 3.100227e-06 ; 0.365341 1.370748e-01 4.177279e-01 2.905986e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1269 - CB_Lyso_160 CE2_Lyso_161 1 1.303784e-03 3.100227e-06 ; 0.365341 1.370748e-01 4.177279e-01 2.905986e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1270 - CB_Lyso_160 CZ_Lyso_161 1 3.258751e-03 1.731908e-05 ; 0.417746 1.532913e-01 2.065656e-01 1.048358e-02 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1271 - CB_Lyso_160 OH_Lyso_161 1 1.546927e-03 7.501083e-06 ; 0.411411 7.975461e-02 6.341937e-03 2.839950e-04 0.005246 0.001345 2.076926e-06 0.487326 True md_ensemble 1260 1272 - CB_Lyso_160 C_Lyso_161 1 0.000000e+00 7.652311e-06 ; 0.374670 -7.652311e-06 2.111000e-05 4.969687e-01 0.005246 0.001345 4.726116e-06 0.521887 True md_ensemble 1260 1273 - CB_Lyso_160 CA_Lyso_162 1 0.000000e+00 4.563182e-05 ; 0.434783 -4.563182e-05 1.317500e-06 1.440068e-01 0.005246 0.001345 2.373791e-05 0.597019 True md_ensemble 1260 1276 - CB_Lyso_160 CB_Lyso_162 1 0.000000e+00 1.537693e-05 ; 0.397105 -1.537693e-05 2.574500e-05 5.878443e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1260 1277 - CB_Lyso_160 CG_Lyso_162 1 0.000000e+00 1.334004e-05 ; 0.392431 -1.334004e-05 2.767975e-04 6.769187e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1260 1278 - CB_Lyso_160 CD_Lyso_162 1 0.000000e+00 1.444444e-05 ; 0.395041 -1.444444e-05 3.751500e-05 3.988991e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1260 1279 - CB_Lyso_160 CE_Lyso_162 1 0.000000e+00 1.017563e-05 ; 0.383675 -1.017563e-05 1.204405e-03 4.478804e-02 0.005246 0.001345 1.151981e-05 0.562111 True md_ensemble 1260 1280 - CB_Lyso_160 NZ_Lyso_162 1 0.000000e+00 1.173366e-05 ; 0.388257 -1.173366e-05 6.600625e-04 2.894469e-02 0.005246 0.001345 4.723918e-06 0.521867 True md_ensemble 1260 1281 - C_Lyso_160 CG_Lyso_161 1 0.000000e+00 1.581338e-06 ; 0.328538 -1.581338e-06 9.999756e-01 9.437180e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1266 - C_Lyso_160 CD1_Lyso_161 1 0.000000e+00 2.196538e-06 ; 0.337659 -2.196538e-06 8.556407e-01 5.088573e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1267 - C_Lyso_160 CD2_Lyso_161 1 0.000000e+00 2.196538e-06 ; 0.337659 -2.196538e-06 8.556407e-01 5.088573e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1268 - C_Lyso_160 CE1_Lyso_161 1 0.000000e+00 2.163247e-06 ; 0.337229 -2.163247e-06 4.261581e-01 1.092878e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1269 - C_Lyso_160 CE2_Lyso_161 1 0.000000e+00 2.163247e-06 ; 0.337229 -2.163247e-06 4.261581e-01 1.092878e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1270 - C_Lyso_160 CZ_Lyso_161 1 0.000000e+00 2.908406e-06 ; 0.345651 -2.908406e-06 5.104812e-02 1.497574e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1271 - C_Lyso_160 O_Lyso_161 1 0.000000e+00 6.560232e-06 ; 0.369893 -6.560232e-06 5.910855e-01 8.882450e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1261 1274 - C_Lyso_160 N_Lyso_162 1 0.000000e+00 1.645960e-06 ; 0.329636 -1.645960e-06 9.951759e-01 9.418553e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1261 1275 - C_Lyso_160 CA_Lyso_162 1 0.000000e+00 1.017108e-05 ; 0.383661 -1.017108e-05 9.590554e-01 7.520107e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1261 1276 - C_Lyso_160 CB_Lyso_162 1 0.000000e+00 6.213817e-06 ; 0.368225 -6.213817e-06 4.633926e-01 1.919493e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1261 1277 - C_Lyso_160 CG_Lyso_162 1 0.000000e+00 6.626377e-06 ; 0.370203 -6.626377e-06 2.252225e-01 1.419814e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1261 1278 - C_Lyso_160 CD_Lyso_162 1 0.000000e+00 4.729239e-06 ; 0.359942 -4.729239e-06 2.640866e-02 3.088864e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1261 1279 - C_Lyso_160 CE_Lyso_162 1 0.000000e+00 2.666115e-06 ; 0.343155 -2.666115e-06 1.558139e-02 2.075078e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1261 1280 - C_Lyso_160 NZ_Lyso_162 1 0.000000e+00 1.104470e-06 ; 0.318857 -1.104470e-06 3.602532e-03 1.190624e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1261 1281 - C_Lyso_160 C_Lyso_162 1 0.000000e+00 5.042181e-06 ; 0.361869 -5.042181e-06 4.572586e-02 4.871209e-02 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1261 1282 - C_Lyso_160 O1_Lyso_162 1 0.000000e+00 3.536050e-06 ; 0.351326 -3.536050e-06 8.604257e-03 2.638979e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1261 1283 - C_Lyso_160 O2_Lyso_162 1 0.000000e+00 5.585721e-06 ; 0.364970 -5.585721e-06 8.604257e-03 2.734080e-02 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1261 1284 - O_Lyso_160 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1262 1262 - O_Lyso_160 CB_Lyso_161 1 0.000000e+00 1.832863e-05 ; 0.402959 -1.832863e-05 9.999993e-01 9.999992e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1262 1265 - O_Lyso_160 CG_Lyso_161 1 0.000000e+00 2.843349e-06 ; 0.345000 -2.843349e-06 9.085175e-01 4.041056e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1266 - O_Lyso_160 CD1_Lyso_161 1 0.000000e+00 6.004469e-06 ; 0.367175 -6.004469e-06 5.534482e-01 2.166436e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1267 - O_Lyso_160 CD2_Lyso_161 1 0.000000e+00 6.004469e-06 ; 0.367175 -6.004469e-06 5.534482e-01 2.166436e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1268 - O_Lyso_160 CE1_Lyso_161 1 0.000000e+00 2.423147e-06 ; 0.340433 -2.423147e-06 1.133189e-01 4.054193e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1269 - O_Lyso_160 CE2_Lyso_161 1 0.000000e+00 2.423147e-06 ; 0.340433 -2.423147e-06 1.133189e-01 4.054193e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1270 - O_Lyso_160 CZ_Lyso_161 1 0.000000e+00 1.546817e-06 ; 0.327934 -1.546817e-06 2.038337e-02 1.248468e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1271 - O_Lyso_160 C_Lyso_161 1 0.000000e+00 3.409737e-06 ; 0.350262 -3.409737e-06 9.999949e-01 9.811245e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1273 - O_Lyso_160 O_Lyso_161 1 0.000000e+00 3.944812e-05 ; 0.429539 -3.944812e-05 8.610146e-01 8.570650e-01 0.005246 0.001345 3.000001e-06 0.502491 True md_ensemble 1262 1274 - O_Lyso_160 N_Lyso_162 1 0.000000e+00 1.187036e-06 ; 0.320779 -1.187036e-06 7.575348e-01 5.828158e-01 0.005246 0.001345 4.799381e-07 0.431321 True md_ensemble 1262 1275 - O_Lyso_160 CA_Lyso_162 1 0.000000e+00 5.558739e-06 ; 0.364822 -5.558739e-06 5.122238e-01 4.389178e-01 0.005246 0.001345 4.153495e-06 0.516300 True md_ensemble 1262 1276 - O_Lyso_160 CB_Lyso_162 1 0.000000e+00 6.424679e-06 ; 0.369250 -6.424679e-06 1.219369e-01 1.812588e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1262 1277 - O_Lyso_160 CG_Lyso_162 1 0.000000e+00 5.111875e-06 ; 0.362283 -5.111875e-06 4.668202e-02 1.460501e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1262 1278 - O_Lyso_160 CD_Lyso_162 1 0.000000e+00 2.010630e-06 ; 0.335180 -2.010630e-06 7.930165e-03 5.449705e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1262 1279 - O_Lyso_160 CE_Lyso_162 1 0.000000e+00 2.853439e-06 ; 0.345102 -2.853439e-06 4.875235e-03 3.459047e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1262 1280 - O_Lyso_160 NZ_Lyso_162 1 0.000000e+00 1.399555e-06 ; 0.325211 -1.399555e-06 1.482717e-03 2.215885e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1262 1281 - O_Lyso_160 C_Lyso_162 1 0.000000e+00 1.760915e-06 ; 0.331496 -1.760915e-06 5.588243e-02 2.539034e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1262 1282 - O_Lyso_160 O1_Lyso_162 1 0.000000e+00 9.622613e-06 ; 0.381892 -9.622613e-06 1.754575e-01 6.505719e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1262 1283 - O_Lyso_160 O2_Lyso_162 1 0.000000e+00 1.719341e-05 ; 0.400818 -1.719341e-05 1.754575e-01 6.589188e-02 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1262 1284 - N_Lyso_161 CD1_Lyso_161 1 0.000000e+00 1.810025e-06 ; 0.332257 -1.810025e-06 9.982461e-01 8.252841e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1267 - N_Lyso_161 CD2_Lyso_161 1 0.000000e+00 1.810025e-06 ; 0.332257 -1.810025e-06 9.982461e-01 8.252841e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1268 - N_Lyso_161 CE1_Lyso_161 1 0.000000e+00 1.817559e-06 ; 0.332372 -1.817559e-06 4.440729e-01 2.470299e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1269 - N_Lyso_161 CE2_Lyso_161 1 0.000000e+00 1.817559e-06 ; 0.332372 -1.817559e-06 4.440729e-01 2.470299e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1270 - N_Lyso_161 CZ_Lyso_161 1 0.000000e+00 6.112046e-07 ; 0.303516 -6.112046e-07 1.975347e-03 2.066622e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1271 - N_Lyso_161 CA_Lyso_162 1 0.000000e+00 5.451950e-06 ; 0.364233 -5.451950e-06 9.999962e-01 9.999085e-01 0.005246 0.001345 7.574995e-06 0.542813 True md_ensemble 1263 1276 - N_Lyso_161 CB_Lyso_162 1 0.000000e+00 2.746459e-06 ; 0.344005 -2.746459e-06 7.119795e-01 2.580647e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1263 1277 - N_Lyso_161 CG_Lyso_162 1 0.000000e+00 2.714866e-06 ; 0.343673 -2.714866e-06 3.438455e-01 1.151944e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1263 1278 - N_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.296864e-06 ; 0.349281 -3.296864e-06 3.001870e-02 9.363792e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1263 1279 - N_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.004098e-05 ; 0.419897 -3.004098e-05 1.390581e-02 4.048200e-03 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1263 1280 - N_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.803920e-06 ; 0.332163 -1.803920e-06 1.266200e-03 4.647367e-03 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1263 1281 - N_Lyso_161 C_Lyso_162 1 0.000000e+00 5.569666e-06 ; 0.364882 -5.569666e-06 3.837095e-02 7.693464e-02 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1263 1282 - N_Lyso_161 O1_Lyso_162 1 0.000000e+00 2.619551e-07 ; 0.282826 -2.619551e-07 8.748475e-04 2.881587e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1263 1283 - N_Lyso_161 O2_Lyso_162 1 0.000000e+00 2.416957e-07 ; 0.280935 -2.416957e-07 8.748475e-04 2.743027e-02 0.005246 0.001345 3.885048e-07 0.423790 True md_ensemble 1263 1284 - CA_Lyso_161 CE1_Lyso_161 1 0.000000e+00 1.864209e-05 ; 0.403529 -1.864209e-05 9.999947e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1264 1269 - CA_Lyso_161 CE2_Lyso_161 1 0.000000e+00 1.864209e-05 ; 0.403529 -1.864209e-05 9.999947e-01 1.000000e+00 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1264 1270 - CA_Lyso_161 CZ_Lyso_161 1 0.000000e+00 1.364218e-05 ; 0.393164 -1.364218e-05 9.999992e-01 9.997588e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1264 1271 - CA_Lyso_161 CB_Lyso_162 1 0.000000e+00 2.958146e-05 ; 0.419358 -2.958146e-05 1.000000e+00 1.000000e+00 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1264 1277 - CA_Lyso_161 CG_Lyso_162 1 0.000000e+00 2.102527e-05 ; 0.407595 -2.102527e-05 8.831285e-01 8.360191e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1264 1278 - CA_Lyso_161 CD_Lyso_162 1 0.000000e+00 2.545235e-05 ; 0.414137 -2.545235e-05 5.002421e-01 2.772560e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1264 1279 - CA_Lyso_161 CE_Lyso_162 1 0.000000e+00 2.495376e-05 ; 0.413455 -2.495376e-05 2.208563e-01 7.592215e-02 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1264 1280 - CA_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.987158e-05 ; 0.429921 -3.987158e-05 1.011512e-02 3.132115e-02 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1264 1281 - CA_Lyso_161 C_Lyso_162 1 0.000000e+00 1.645565e-05 ; 0.399355 -1.645565e-05 1.000000e+00 9.999847e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1264 1282 - CA_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.189910e-05 ; 0.388710 -1.189910e-05 2.791255e-01 4.660813e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1264 1283 - CA_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.182000e-05 ; 0.388494 -1.182000e-05 2.791255e-01 4.739135e-01 0.005246 0.001345 3.362209e-06 0.507287 True md_ensemble 1264 1284 - CB_Lyso_161 CZ_Lyso_161 1 0.000000e+00 6.970942e-06 ; 0.371770 -6.970942e-06 1.000000e+00 9.999862e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1265 1271 - CB_Lyso_161 CA_Lyso_162 1 0.000000e+00 4.836098e-05 ; 0.436893 -4.836098e-05 9.999911e-01 9.999821e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1265 1276 - CB_Lyso_161 CB_Lyso_162 1 0.000000e+00 1.456701e-05 ; 0.395319 -1.456701e-05 4.236439e-01 5.542441e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1265 1277 - CB_Lyso_161 CG_Lyso_162 1 0.000000e+00 1.015223e-05 ; 0.383601 -1.015223e-05 3.353676e-01 1.663424e-01 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1265 1278 - CB_Lyso_161 CD_Lyso_162 1 2.858508e-03 2.639931e-05 ; 0.458046 7.737953e-02 1.618243e-01 3.593949e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1265 1279 - CB_Lyso_161 CE_Lyso_162 1 3.344895e-03 3.156276e-05 ; 0.459690 8.861966e-02 1.076945e-01 1.922200e-02 0.005246 0.001345 1.543890e-05 0.575996 True md_ensemble 1265 1280 - CB_Lyso_161 NZ_Lyso_162 1 0.000000e+00 5.901022e-06 ; 0.366643 -5.901022e-06 2.374357e-03 1.336973e-02 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1265 1281 - CB_Lyso_161 C_Lyso_162 1 0.000000e+00 3.363500e-05 ; 0.423870 -3.363500e-05 4.150863e-02 4.750496e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1265 1282 - CB_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.347390e-06 ; 0.324184 -1.347390e-06 2.660532e-03 1.430999e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1265 1283 - CB_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.316571e-06 ; 0.323559 -1.316571e-06 2.660532e-03 1.510522e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1265 1284 - CG_Lyso_161 OH_Lyso_161 1 0.000000e+00 1.317113e-06 ; 0.323570 -1.317113e-06 9.999976e-01 1.000000e+00 0.005246 0.001345 1.141961e-06 0.463631 True md_ensemble 1266 1272 - CG_Lyso_161 O_Lyso_161 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.423222e-01 7.174877e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1266 1274 - CG_Lyso_161 N_Lyso_162 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.183624e-01 8.164258e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1266 1275 - CG_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.271244e-05 ; 0.390858 -1.271244e-05 3.870865e-03 4.759200e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1266 1276 - CG_Lyso_161 CB_Lyso_162 1 0.000000e+00 9.319808e-06 ; 0.380876 -9.319808e-06 5.075000e-06 4.901179e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1266 1277 - CG_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.547244e-06 ; 0.358767 -4.547244e-06 7.992225e-04 3.221555e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1266 1278 - CG_Lyso_161 CD_Lyso_162 1 0.000000e+00 5.219127e-06 ; 0.362911 -5.219127e-06 5.616000e-05 6.200520e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1266 1279 - CG_Lyso_161 CE_Lyso_162 1 0.000000e+00 1.236475e-05 ; 0.389956 -1.236475e-05 8.525000e-06 4.619222e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1266 1280 -CD1_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.479341e-01 8.982264e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1267 1273 -CD1_Lyso_161 O_Lyso_161 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.220249e-02 2.874889e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1267 1274 -CD1_Lyso_161 N_Lyso_162 1 0.000000e+00 4.043031e-06 ; 0.355270 -4.043031e-06 4.670755e-03 3.726388e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1267 1275 -CD1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.895406e-05 ; 0.404087 -1.895406e-05 2.989750e-04 3.032782e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1267 1276 -CD1_Lyso_161 CG_Lyso_162 1 0.000000e+00 1.564650e-05 ; 0.397681 -1.564650e-05 2.830000e-06 3.094999e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1267 1278 -CD1_Lyso_161 CE_Lyso_162 1 0.000000e+00 1.239355e-05 ; 0.390031 -1.239355e-05 2.575000e-07 9.328765e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1267 1280 -CD2_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.479341e-01 8.982264e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1268 1273 -CD2_Lyso_161 O_Lyso_161 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.220249e-02 2.874889e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1268 1274 -CD2_Lyso_161 N_Lyso_162 1 0.000000e+00 4.043031e-06 ; 0.355270 -4.043031e-06 4.670755e-03 3.726388e-01 0.005246 0.001345 1.508149e-06 0.474502 True md_ensemble 1268 1275 -CD2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.895406e-05 ; 0.404087 -1.895406e-05 2.989750e-04 3.032782e-01 0.005246 0.001345 1.305186e-05 0.567990 True md_ensemble 1268 1276 -CD2_Lyso_161 CG_Lyso_162 1 0.000000e+00 1.564650e-05 ; 0.397681 -1.564650e-05 2.830000e-06 3.094999e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1268 1278 -CD2_Lyso_161 CE_Lyso_162 1 0.000000e+00 1.239355e-05 ; 0.390031 -1.239355e-05 2.575000e-07 9.328765e-03 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1268 1280 -CE1_Lyso_161 C_Lyso_161 1 0.000000e+00 3.173380e-06 ; 0.348172 -3.173380e-06 1.422550e-04 2.323536e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1269 1273 -CE1_Lyso_161 O_Lyso_161 1 0.000000e+00 1.021019e-06 ; 0.316776 -1.021019e-06 1.011725e-04 7.300619e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1269 1274 -CE2_Lyso_161 C_Lyso_161 1 0.000000e+00 3.173380e-06 ; 0.348172 -3.173380e-06 1.422550e-04 2.323536e-01 0.005246 0.001345 2.598570e-06 0.496511 True md_ensemble 1270 1273 -CE2_Lyso_161 O_Lyso_161 1 0.000000e+00 1.021019e-06 ; 0.316776 -1.021019e-06 1.011725e-04 7.300619e-02 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1270 1274 - C_Lyso_161 CG_Lyso_162 1 0.000000e+00 3.272057e-06 ; 0.349061 -3.272057e-06 9.999867e-01 9.992335e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1273 1278 - C_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.013541e-06 ; 0.346675 -3.013541e-06 7.194371e-01 4.283400e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1273 1279 - C_Lyso_161 CE_Lyso_162 1 0.000000e+00 1.452075e-06 ; 0.326211 -1.452075e-06 3.210898e-01 8.768676e-02 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1273 1280 - C_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.309887e-06 ; 0.323422 -1.309887e-06 2.140803e-02 2.024520e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1273 1281 - C_Lyso_161 O1_Lyso_162 1 0.000000e+00 3.853664e-06 ; 0.353853 -3.853664e-06 8.091572e-01 7.434232e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1273 1283 - C_Lyso_161 O2_Lyso_162 1 0.000000e+00 3.756533e-06 ; 0.353101 -3.756533e-06 8.091572e-01 7.553594e-01 0.005246 0.001345 6.694014e-07 0.443447 True md_ensemble 1273 1284 - O_Lyso_161 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 1274 1274 - O_Lyso_161 CB_Lyso_162 1 0.000000e+00 5.027351e-06 ; 0.361780 -5.027351e-06 1.000000e+00 9.999937e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1274 1277 - O_Lyso_161 CG_Lyso_162 1 0.000000e+00 1.671748e-06 ; 0.330064 -1.671748e-06 8.729182e-01 6.682077e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1274 1278 - O_Lyso_161 CD_Lyso_162 1 0.000000e+00 2.031886e-06 ; 0.335474 -2.031886e-06 4.963471e-01 1.714682e-01 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1274 1279 - O_Lyso_161 CE_Lyso_162 1 2.523023e-04 1.809415e-07 ; 0.299182 8.795166e-02 2.668977e-01 4.826042e-02 0.005246 0.001345 2.015656e-06 0.486112 True md_ensemble 1274 1280 - O_Lyso_161 NZ_Lyso_162 1 1.353443e-04 5.781889e-08 ; 0.274434 7.920462e-02 6.286959e-02 1.347584e-02 0.005246 0.001345 8.265583e-07 0.451309 True md_ensemble 1274 1281 - O_Lyso_161 C_Lyso_162 1 0.000000e+00 2.028049e-06 ; 0.335421 -2.028049e-06 9.972975e-01 9.765560e-01 0.005246 0.001345 8.269429e-07 0.451327 True md_ensemble 1274 1282 - O_Lyso_161 O1_Lyso_162 1 0.000000e+00 7.811127e-06 ; 0.375312 -7.811127e-06 7.601266e-01 8.075321e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1274 1283 - O_Lyso_161 O2_Lyso_162 1 0.000000e+00 8.752037e-06 ; 0.378886 -8.752037e-06 7.601266e-01 8.144007e-01 0.005246 0.001345 2.428469e-06 0.493718 True md_ensemble 1274 1284 - N_Lyso_162 CD_Lyso_162 1 0.000000e+00 4.828990e-06 ; 0.360569 -4.828990e-06 9.682148e-01 9.350678e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1275 1279 - N_Lyso_162 CE_Lyso_162 1 0.000000e+00 1.062755e-06 ; 0.317836 -1.062755e-06 3.004422e-01 2.436883e-01 0.005246 0.001345 3.676082e-06 0.511074 True md_ensemble 1275 1280 - N_Lyso_162 NZ_Lyso_162 1 0.000000e+00 5.429465e-06 ; 0.364108 -5.429465e-06 6.228707e-03 2.832325e-02 0.005246 0.001345 1.507448e-06 0.474484 True md_ensemble 1275 1281 - CA_Lyso_162 CE_Lyso_162 1 0.000000e+00 3.457595e-06 ; 0.350669 -3.457595e-06 1.000000e+00 9.999763e-01 0.005246 0.001345 3.181365e-05 0.611767 True md_ensemble 1276 1280 - CA_Lyso_162 NZ_Lyso_162 1 0.000000e+00 1.439483e-06 ; 0.325975 -1.439483e-06 5.626884e-01 6.261664e-01 0.005246 0.001345 1.304580e-05 0.567968 True md_ensemble 1276 1281 - CB_Lyso_162 NZ_Lyso_162 1 0.000000e+00 2.021386e-05 ; 0.406260 -2.021386e-05 9.995657e-01 9.990209e-01 0.005246 0.001345 6.331016e-06 0.534758 True md_ensemble 1277 1281 - CG_Lyso_162 O1_Lyso_162 1 0.000000e+00 5.637566e-06 ; 0.365251 -5.637566e-06 9.081399e-01 9.170531e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1278 1283 - CG_Lyso_162 O2_Lyso_162 1 0.000000e+00 5.665147e-06 ; 0.365399 -5.665147e-06 9.081399e-01 9.179110e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1278 1284 - CD_Lyso_162 C_Lyso_162 1 0.000000e+00 4.085398e-06 ; 0.355579 -4.085398e-06 9.987514e-01 9.961140e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1279 1282 - CD_Lyso_162 O1_Lyso_162 1 0.000000e+00 1.996317e-06 ; 0.334980 -1.996317e-06 2.516642e-01 2.919248e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1279 1283 - CD_Lyso_162 O2_Lyso_162 1 0.000000e+00 4.114113e-06 ; 0.355787 -4.114113e-06 2.516642e-01 2.825323e-01 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1279 1284 - CE_Lyso_162 C_Lyso_162 1 0.000000e+00 1.180187e-06 ; 0.320624 -1.180187e-06 3.064148e-01 4.132019e-01 0.005246 0.001345 6.333961e-06 0.534779 True md_ensemble 1280 1282 - CE_Lyso_162 O1_Lyso_162 1 0.000000e+00 2.173411e-07 ; 0.278459 -2.173411e-07 5.487380e-02 7.072197e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1280 1283 - CE_Lyso_162 O2_Lyso_162 1 0.000000e+00 3.214791e-07 ; 0.287693 -3.214791e-07 5.487380e-02 6.819837e-02 0.005246 0.001345 1.631652e-06 0.477625 True md_ensemble 1280 1284 - NZ_Lyso_162 C_Lyso_162 1 0.000000e+00 3.595251e-07 ; 0.290387 -3.595251e-07 2.524380e-02 6.130857e-02 0.005246 0.001345 2.597362e-06 0.496492 True md_ensemble 1281 1282 - NZ_Lyso_162 O1_Lyso_162 1 0.000000e+00 6.690901e-08 ; 0.252420 -6.690901e-08 8.928765e-03 2.149706e-02 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1281 1283 - NZ_Lyso_162 O2_Lyso_162 1 0.000000e+00 6.690901e-08 ; 0.252420 -6.690901e-08 8.928765e-03 2.083067e-02 0.005246 0.001345 6.690901e-07 0.443430 True md_ensemble 1281 1284 - O1_Lyso_162 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1283 1283 - O1_Lyso_162 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1283 1284 - O2_Lyso_162 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 False basic 1284 1284 \ No newline at end of file diff --git a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/topol_GRETA.top b/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/topol_GRETA.top deleted file mode 100644 index ee3e8172..00000000 --- a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.43/topol_GRETA.top +++ /dev/null @@ -1,8288 +0,0 @@ - -; Include forcefield parameters -#include "multi-ego-basic.ff/forcefield.itp" - -[ moleculetype ] -; Name nrexcl -Lyso 3 - -[ atoms ] -; number sb_type resnum resname name cgnr - 1 N_Lyso_1 1 MET N 1 - 2 CA_Lyso_1 1 MET CA 1 - 3 CB_Lyso_1 1 MET CB 1 - 4 CG_Lyso_1 1 MET CG 1 - 5 SD_Lyso_1 1 MET SD 1 - 6 CE_Lyso_1 1 MET CE 1 - 7 C_Lyso_1 1 MET C 1 - 8 O_Lyso_1 1 MET O 1 - 9 N_Lyso_2 2 ASN N 2 - 10 CA_Lyso_2 2 ASN CA 2 - 11 CB_Lyso_2 2 ASN CB 2 - 12 CG_Lyso_2 2 ASN CG 2 - 13 OD1_Lyso_2 2 ASN OD1 2 - 14 ND2_Lyso_2 2 ASN ND2 2 - 15 C_Lyso_2 2 ASN C 2 - 16 O_Lyso_2 2 ASN O 2 - 17 N_Lyso_3 3 ILE N 3 - 18 CA_Lyso_3 3 ILE CA 3 - 19 CB_Lyso_3 3 ILE CB 3 - 20 CG1_Lyso_3 3 ILE CG1 3 - 21 CG2_Lyso_3 3 ILE CG2 3 - 22 CD_Lyso_3 3 ILE CD 3 - 23 C_Lyso_3 3 ILE C 3 - 24 O_Lyso_3 3 ILE O 3 - 25 N_Lyso_4 4 PHE N 4 - 26 CA_Lyso_4 4 PHE CA 4 - 27 CB_Lyso_4 4 PHE CB 4 - 28 CG_Lyso_4 4 PHE CG 4 - 29 CD1_Lyso_4 4 PHE CD1 4 - 30 CD2_Lyso_4 4 PHE CD2 4 - 31 CE1_Lyso_4 4 PHE CE1 4 - 32 CE2_Lyso_4 4 PHE CE2 4 - 33 CZ_Lyso_4 4 PHE CZ 4 - 34 C_Lyso_4 4 PHE C 4 - 35 O_Lyso_4 4 PHE O 4 - 36 N_Lyso_5 5 GLU N 5 - 37 CA_Lyso_5 5 GLU CA 5 - 38 CB_Lyso_5 5 GLU CB 5 - 39 CG_Lyso_5 5 GLU CG 5 - 40 CD_Lyso_5 5 GLU CD 5 - 41 OE1_Lyso_5 5 GLU OE1 5 - 42 OE2_Lyso_5 5 GLU OE2 5 - 43 C_Lyso_5 5 GLU C 5 - 44 O_Lyso_5 5 GLU O 5 - 45 N_Lyso_6 6 MET N 6 - 46 CA_Lyso_6 6 MET CA 6 - 47 CB_Lyso_6 6 MET CB 6 - 48 CG_Lyso_6 6 MET CG 6 - 49 SD_Lyso_6 6 MET SD 6 - 50 CE_Lyso_6 6 MET CE 6 - 51 C_Lyso_6 6 MET C 6 - 52 O_Lyso_6 6 MET O 6 - 53 N_Lyso_7 7 LEU N 7 - 54 CA_Lyso_7 7 LEU CA 7 - 55 CB_Lyso_7 7 LEU CB 7 - 56 CG_Lyso_7 7 LEU CG 7 - 57 CD1_Lyso_7 7 LEU CD1 7 - 58 CD2_Lyso_7 7 LEU CD2 7 - 59 C_Lyso_7 7 LEU C 7 - 60 O_Lyso_7 7 LEU O 7 - 61 N_Lyso_8 8 ARG N 8 - 62 CA_Lyso_8 8 ARG CA 8 - 63 CB_Lyso_8 8 ARG CB 8 - 64 CG_Lyso_8 8 ARG CG 8 - 65 CD_Lyso_8 8 ARG CD 8 - 66 NE_Lyso_8 8 ARG NE 8 - 67 CZ_Lyso_8 8 ARG CZ 8 - 68 NH1_Lyso_8 8 ARG NH1 8 - 69 NH2_Lyso_8 8 ARG NH2 8 - 70 C_Lyso_8 8 ARG C 8 - 71 O_Lyso_8 8 ARG O 8 - 72 N_Lyso_9 9 ILE N 9 - 73 CA_Lyso_9 9 ILE CA 9 - 74 CB_Lyso_9 9 ILE CB 9 - 75 CG1_Lyso_9 9 ILE CG1 9 - 76 CG2_Lyso_9 9 ILE CG2 9 - 77 CD_Lyso_9 9 ILE CD 9 - 78 C_Lyso_9 9 ILE C 9 - 79 O_Lyso_9 9 ILE O 9 - 80 N_Lyso_10 10 ASP N 10 - 81 CA_Lyso_10 10 ASP CA 10 - 82 CB_Lyso_10 10 ASP CB 10 - 83 CG_Lyso_10 10 ASP CG 10 - 84 OD1_Lyso_10 10 ASP OD1 10 - 85 OD2_Lyso_10 10 ASP OD2 10 - 86 C_Lyso_10 10 ASP C 10 - 87 O_Lyso_10 10 ASP O 10 - 88 N_Lyso_11 11 GLU N 11 - 89 CA_Lyso_11 11 GLU CA 11 - 90 CB_Lyso_11 11 GLU CB 11 - 91 CG_Lyso_11 11 GLU CG 11 - 92 CD_Lyso_11 11 GLU CD 11 - 93 OE1_Lyso_11 11 GLU OE1 11 - 94 OE2_Lyso_11 11 GLU OE2 11 - 95 C_Lyso_11 11 GLU C 11 - 96 O_Lyso_11 11 GLU O 11 - 97 N_Lyso_12 12 GLY N 12 - 98 CA_Lyso_12 12 GLY CA 12 - 99 C_Lyso_12 12 GLY C 12 - 100 O_Lyso_12 12 GLY O 12 - 101 N_Lyso_13 13 LEU N 13 - 102 CA_Lyso_13 13 LEU CA 13 - 103 CB_Lyso_13 13 LEU CB 13 - 104 CG_Lyso_13 13 LEU CG 13 - 105 CD1_Lyso_13 13 LEU CD1 13 - 106 CD2_Lyso_13 13 LEU CD2 13 - 107 C_Lyso_13 13 LEU C 13 - 108 O_Lyso_13 13 LEU O 13 - 109 N_Lyso_14 14 ARG N 14 - 110 CA_Lyso_14 14 ARG CA 14 - 111 CB_Lyso_14 14 ARG CB 14 - 112 CG_Lyso_14 14 ARG CG 14 - 113 CD_Lyso_14 14 ARG CD 14 - 114 NE_Lyso_14 14 ARG NE 14 - 115 CZ_Lyso_14 14 ARG CZ 14 - 116 NH1_Lyso_14 14 ARG NH1 14 - 117 NH2_Lyso_14 14 ARG NH2 14 - 118 C_Lyso_14 14 ARG C 14 - 119 O_Lyso_14 14 ARG O 14 - 120 N_Lyso_15 15 LEU N 15 - 121 CA_Lyso_15 15 LEU CA 15 - 122 CB_Lyso_15 15 LEU CB 15 - 123 CG_Lyso_15 15 LEU CG 15 - 124 CD1_Lyso_15 15 LEU CD1 15 - 125 CD2_Lyso_15 15 LEU CD2 15 - 126 C_Lyso_15 15 LEU C 15 - 127 O_Lyso_15 15 LEU O 15 - 128 N_Lyso_16 16 LYS N 16 - 129 CA_Lyso_16 16 LYS CA 16 - 130 CB_Lyso_16 16 LYS CB 16 - 131 CG_Lyso_16 16 LYS CG 16 - 132 CD_Lyso_16 16 LYS CD 16 - 133 CE_Lyso_16 16 LYS CE 16 - 134 NZ_Lyso_16 16 LYS NZ 16 - 135 C_Lyso_16 16 LYS C 16 - 136 O_Lyso_16 16 LYS O 16 - 137 N_Lyso_17 17 ILE N 17 - 138 CA_Lyso_17 17 ILE CA 17 - 139 CB_Lyso_17 17 ILE CB 17 - 140 CG1_Lyso_17 17 ILE CG1 17 - 141 CG2_Lyso_17 17 ILE CG2 17 - 142 CD_Lyso_17 17 ILE CD 17 - 143 C_Lyso_17 17 ILE C 17 - 144 O_Lyso_17 17 ILE O 17 - 145 N_Lyso_18 18 TYR N 18 - 146 CA_Lyso_18 18 TYR CA 18 - 147 CB_Lyso_18 18 TYR CB 18 - 148 CG_Lyso_18 18 TYR CG 18 - 149 CD1_Lyso_18 18 TYR CD1 18 - 150 CD2_Lyso_18 18 TYR CD2 18 - 151 CE1_Lyso_18 18 TYR CE1 18 - 152 CE2_Lyso_18 18 TYR CE2 18 - 153 CZ_Lyso_18 18 TYR CZ 18 - 154 OH_Lyso_18 18 TYR OH 18 - 155 C_Lyso_18 18 TYR C 18 - 156 O_Lyso_18 18 TYR O 18 - 157 N_Lyso_19 19 LYS N 19 - 158 CA_Lyso_19 19 LYS CA 19 - 159 CB_Lyso_19 19 LYS CB 19 - 160 CG_Lyso_19 19 LYS CG 19 - 161 CD_Lyso_19 19 LYS CD 19 - 162 CE_Lyso_19 19 LYS CE 19 - 163 NZ_Lyso_19 19 LYS NZ 19 - 164 C_Lyso_19 19 LYS C 19 - 165 O_Lyso_19 19 LYS O 19 - 166 N_Lyso_20 20 ASP N 20 - 167 CA_Lyso_20 20 ASP CA 20 - 168 CB_Lyso_20 20 ASP CB 20 - 169 CG_Lyso_20 20 ASP CG 20 - 170 OD1_Lyso_20 20 ASP OD1 20 - 171 OD2_Lyso_20 20 ASP OD2 20 - 172 C_Lyso_20 20 ASP C 20 - 173 O_Lyso_20 20 ASP O 20 - 174 N_Lyso_21 21 THR N 21 - 175 CA_Lyso_21 21 THR CA 21 - 176 CB_Lyso_21 21 THR CB 21 - 177 OG1_Lyso_21 21 THR OG1 21 - 178 CG2_Lyso_21 21 THR CG2 21 - 179 C_Lyso_21 21 THR C 21 - 180 O_Lyso_21 21 THR O 21 - 181 N_Lyso_22 22 GLU N 22 - 182 CA_Lyso_22 22 GLU CA 22 - 183 CB_Lyso_22 22 GLU CB 22 - 184 CG_Lyso_22 22 GLU CG 22 - 185 CD_Lyso_22 22 GLU CD 22 - 186 OE1_Lyso_22 22 GLU OE1 22 - 187 OE2_Lyso_22 22 GLU OE2 22 - 188 C_Lyso_22 22 GLU C 22 - 189 O_Lyso_22 22 GLU O 22 - 190 N_Lyso_23 23 GLY N 23 - 191 CA_Lyso_23 23 GLY CA 23 - 192 C_Lyso_23 23 GLY C 23 - 193 O_Lyso_23 23 GLY O 23 - 194 N_Lyso_24 24 TYR N 24 - 195 CA_Lyso_24 24 TYR CA 24 - 196 CB_Lyso_24 24 TYR CB 24 - 197 CG_Lyso_24 24 TYR CG 24 - 198 CD1_Lyso_24 24 TYR CD1 24 - 199 CD2_Lyso_24 24 TYR CD2 24 - 200 CE1_Lyso_24 24 TYR CE1 24 - 201 CE2_Lyso_24 24 TYR CE2 24 - 202 CZ_Lyso_24 24 TYR CZ 24 - 203 OH_Lyso_24 24 TYR OH 24 - 204 C_Lyso_24 24 TYR C 24 - 205 O_Lyso_24 24 TYR O 24 - 206 N_Lyso_25 25 TYR N 25 - 207 CA_Lyso_25 25 TYR CA 25 - 208 CB_Lyso_25 25 TYR CB 25 - 209 CG_Lyso_25 25 TYR CG 25 - 210 CD1_Lyso_25 25 TYR CD1 25 - 211 CD2_Lyso_25 25 TYR CD2 25 - 212 CE1_Lyso_25 25 TYR CE1 25 - 213 CE2_Lyso_25 25 TYR CE2 25 - 214 CZ_Lyso_25 25 TYR CZ 25 - 215 OH_Lyso_25 25 TYR OH 25 - 216 C_Lyso_25 25 TYR C 25 - 217 O_Lyso_25 25 TYR O 25 - 218 N_Lyso_26 26 THR N 26 - 219 CA_Lyso_26 26 THR CA 26 - 220 CB_Lyso_26 26 THR CB 26 - 221 OG1_Lyso_26 26 THR OG1 26 - 222 CG2_Lyso_26 26 THR CG2 26 - 223 C_Lyso_26 26 THR C 26 - 224 O_Lyso_26 26 THR O 26 - 225 N_Lyso_27 27 ILE N 27 - 226 CA_Lyso_27 27 ILE CA 27 - 227 CB_Lyso_27 27 ILE CB 27 - 228 CG1_Lyso_27 27 ILE CG1 27 - 229 CG2_Lyso_27 27 ILE CG2 27 - 230 CD_Lyso_27 27 ILE CD 27 - 231 C_Lyso_27 27 ILE C 27 - 232 O_Lyso_27 27 ILE O 27 - 233 N_Lyso_28 28 GLY N 28 - 234 CA_Lyso_28 28 GLY CA 28 - 235 C_Lyso_28 28 GLY C 28 - 236 O_Lyso_28 28 GLY O 28 - 237 N_Lyso_29 29 ILE N 29 - 238 CA_Lyso_29 29 ILE CA 29 - 239 CB_Lyso_29 29 ILE CB 29 - 240 CG1_Lyso_29 29 ILE CG1 29 - 241 CG2_Lyso_29 29 ILE CG2 29 - 242 CD_Lyso_29 29 ILE CD 29 - 243 C_Lyso_29 29 ILE C 29 - 244 O_Lyso_29 29 ILE O 29 - 245 N_Lyso_30 30 GLY N 30 - 246 CA_Lyso_30 30 GLY CA 30 - 247 C_Lyso_30 30 GLY C 30 - 248 O_Lyso_30 30 GLY O 30 - 249 N_Lyso_31 31 HIS N 31 - 250 CA_Lyso_31 31 HIS CA 31 - 251 CB_Lyso_31 31 HIS CB 31 - 252 CG_Lyso_31 31 HIS CG 31 - 253 ND1_Lyso_31 31 HIS ND1 31 - 254 CD2_Lyso_31 31 HIS CD2 31 - 255 CE1_Lyso_31 31 HIS CE1 31 - 256 NE2_Lyso_31 31 HIS NE2 31 - 257 C_Lyso_31 31 HIS C 31 - 258 O_Lyso_31 31 HIS O 31 - 259 N_Lyso_32 32 LEU N 32 - 260 CA_Lyso_32 32 LEU CA 32 - 261 CB_Lyso_32 32 LEU CB 32 - 262 CG_Lyso_32 32 LEU CG 32 - 263 CD1_Lyso_32 32 LEU CD1 32 - 264 CD2_Lyso_32 32 LEU CD2 32 - 265 C_Lyso_32 32 LEU C 32 - 266 O_Lyso_32 32 LEU O 32 - 267 N_Lyso_33 33 LEU N 33 - 268 CA_Lyso_33 33 LEU CA 33 - 269 CB_Lyso_33 33 LEU CB 33 - 270 CG_Lyso_33 33 LEU CG 33 - 271 CD1_Lyso_33 33 LEU CD1 33 - 272 CD2_Lyso_33 33 LEU CD2 33 - 273 C_Lyso_33 33 LEU C 33 - 274 O_Lyso_33 33 LEU O 33 - 275 N_Lyso_34 34 THR N 34 - 276 CA_Lyso_34 34 THR CA 34 - 277 CB_Lyso_34 34 THR CB 34 - 278 OG1_Lyso_34 34 THR OG1 34 - 279 CG2_Lyso_34 34 THR CG2 34 - 280 C_Lyso_34 34 THR C 34 - 281 O_Lyso_34 34 THR O 34 - 282 N_Lyso_35 35 LYS N 35 - 283 CA_Lyso_35 35 LYS CA 35 - 284 CB_Lyso_35 35 LYS CB 35 - 285 CG_Lyso_35 35 LYS CG 35 - 286 CD_Lyso_35 35 LYS CD 35 - 287 CE_Lyso_35 35 LYS CE 35 - 288 NZ_Lyso_35 35 LYS NZ 35 - 289 C_Lyso_35 35 LYS C 35 - 290 O_Lyso_35 35 LYS O 35 - 291 N_Lyso_36 36 SER N 36 - 292 CA_Lyso_36 36 SER CA 36 - 293 CB_Lyso_36 36 SER CB 36 - 294 OG_Lyso_36 36 SER OG 36 - 295 C_Lyso_36 36 SER C 36 - 296 O_Lyso_36 36 SER O 36 - 297 N_Lyso_37 37 PRO N 37 - 298 CA_Lyso_37 37 PRO CA 37 - 299 CB_Lyso_37 37 PRO CB 37 - 300 CG_Lyso_37 37 PRO CG 37 - 301 CD_Lyso_37 37 PRO CD 37 - 302 C_Lyso_37 37 PRO C 37 - 303 O_Lyso_37 37 PRO O 37 - 304 N_Lyso_38 38 SER N 38 - 305 CA_Lyso_38 38 SER CA 38 - 306 CB_Lyso_38 38 SER CB 38 - 307 OG_Lyso_38 38 SER OG 38 - 308 C_Lyso_38 38 SER C 38 - 309 O_Lyso_38 38 SER O 38 - 310 N_Lyso_39 39 LEU N 39 - 311 CA_Lyso_39 39 LEU CA 39 - 312 CB_Lyso_39 39 LEU CB 39 - 313 CG_Lyso_39 39 LEU CG 39 - 314 CD1_Lyso_39 39 LEU CD1 39 - 315 CD2_Lyso_39 39 LEU CD2 39 - 316 C_Lyso_39 39 LEU C 39 - 317 O_Lyso_39 39 LEU O 39 - 318 N_Lyso_40 40 ASN N 40 - 319 CA_Lyso_40 40 ASN CA 40 - 320 CB_Lyso_40 40 ASN CB 40 - 321 CG_Lyso_40 40 ASN CG 40 - 322 OD1_Lyso_40 40 ASN OD1 40 - 323 ND2_Lyso_40 40 ASN ND2 40 - 324 C_Lyso_40 40 ASN C 40 - 325 O_Lyso_40 40 ASN O 40 - 326 N_Lyso_41 41 ALA N 41 - 327 CA_Lyso_41 41 ALA CA 41 - 328 CB_Lyso_41 41 ALA CB 41 - 329 C_Lyso_41 41 ALA C 41 - 330 O_Lyso_41 41 ALA O 41 - 331 N_Lyso_42 42 ALA N 42 - 332 CA_Lyso_42 42 ALA CA 42 - 333 CB_Lyso_42 42 ALA CB 42 - 334 C_Lyso_42 42 ALA C 42 - 335 O_Lyso_42 42 ALA O 42 - 336 N_Lyso_43 43 LYS N 43 - 337 CA_Lyso_43 43 LYS CA 43 - 338 CB_Lyso_43 43 LYS CB 43 - 339 CG_Lyso_43 43 LYS CG 43 - 340 CD_Lyso_43 43 LYS CD 43 - 341 CE_Lyso_43 43 LYS CE 43 - 342 NZ_Lyso_43 43 LYS NZ 43 - 343 C_Lyso_43 43 LYS C 43 - 344 O_Lyso_43 43 LYS O 43 - 345 N_Lyso_44 44 SER N 44 - 346 CA_Lyso_44 44 SER CA 44 - 347 CB_Lyso_44 44 SER CB 44 - 348 OG_Lyso_44 44 SER OG 44 - 349 C_Lyso_44 44 SER C 44 - 350 O_Lyso_44 44 SER O 44 - 351 N_Lyso_45 45 GLU N 45 - 352 CA_Lyso_45 45 GLU CA 45 - 353 CB_Lyso_45 45 GLU CB 45 - 354 CG_Lyso_45 45 GLU CG 45 - 355 CD_Lyso_45 45 GLU CD 45 - 356 OE1_Lyso_45 45 GLU OE1 45 - 357 OE2_Lyso_45 45 GLU OE2 45 - 358 C_Lyso_45 45 GLU C 45 - 359 O_Lyso_45 45 GLU O 45 - 360 N_Lyso_46 46 LEU N 46 - 361 CA_Lyso_46 46 LEU CA 46 - 362 CB_Lyso_46 46 LEU CB 46 - 363 CG_Lyso_46 46 LEU CG 46 - 364 CD1_Lyso_46 46 LEU CD1 46 - 365 CD2_Lyso_46 46 LEU CD2 46 - 366 C_Lyso_46 46 LEU C 46 - 367 O_Lyso_46 46 LEU O 46 - 368 N_Lyso_47 47 ASP N 47 - 369 CA_Lyso_47 47 ASP CA 47 - 370 CB_Lyso_47 47 ASP CB 47 - 371 CG_Lyso_47 47 ASP CG 47 - 372 OD1_Lyso_47 47 ASP OD1 47 - 373 OD2_Lyso_47 47 ASP OD2 47 - 374 C_Lyso_47 47 ASP C 47 - 375 O_Lyso_47 47 ASP O 47 - 376 N_Lyso_48 48 LYS N 48 - 377 CA_Lyso_48 48 LYS CA 48 - 378 CB_Lyso_48 48 LYS CB 48 - 379 CG_Lyso_48 48 LYS CG 48 - 380 CD_Lyso_48 48 LYS CD 48 - 381 CE_Lyso_48 48 LYS CE 48 - 382 NZ_Lyso_48 48 LYS NZ 48 - 383 C_Lyso_48 48 LYS C 48 - 384 O_Lyso_48 48 LYS O 48 - 385 N_Lyso_49 49 ALA N 49 - 386 CA_Lyso_49 49 ALA CA 49 - 387 CB_Lyso_49 49 ALA CB 49 - 388 C_Lyso_49 49 ALA C 49 - 389 O_Lyso_49 49 ALA O 49 - 390 N_Lyso_50 50 ILE N 50 - 391 CA_Lyso_50 50 ILE CA 50 - 392 CB_Lyso_50 50 ILE CB 50 - 393 CG1_Lyso_50 50 ILE CG1 50 - 394 CG2_Lyso_50 50 ILE CG2 50 - 395 CD_Lyso_50 50 ILE CD 50 - 396 C_Lyso_50 50 ILE C 50 - 397 O_Lyso_50 50 ILE O 50 - 398 N_Lyso_51 51 GLY N 51 - 399 CA_Lyso_51 51 GLY CA 51 - 400 C_Lyso_51 51 GLY C 51 - 401 O_Lyso_51 51 GLY O 51 - 402 N_Lyso_52 52 ARG N 52 - 403 CA_Lyso_52 52 ARG CA 52 - 404 CB_Lyso_52 52 ARG CB 52 - 405 CG_Lyso_52 52 ARG CG 52 - 406 CD_Lyso_52 52 ARG CD 52 - 407 NE_Lyso_52 52 ARG NE 52 - 408 CZ_Lyso_52 52 ARG CZ 52 - 409 NH1_Lyso_52 52 ARG NH1 52 - 410 NH2_Lyso_52 52 ARG NH2 52 - 411 C_Lyso_52 52 ARG C 52 - 412 O_Lyso_52 52 ARG O 52 - 413 N_Lyso_53 53 ASN N 53 - 414 CA_Lyso_53 53 ASN CA 53 - 415 CB_Lyso_53 53 ASN CB 53 - 416 CG_Lyso_53 53 ASN CG 53 - 417 OD1_Lyso_53 53 ASN OD1 53 - 418 ND2_Lyso_53 53 ASN ND2 53 - 419 C_Lyso_53 53 ASN C 53 - 420 O_Lyso_53 53 ASN O 53 - 421 N_Lyso_54 54 THR N 54 - 422 CA_Lyso_54 54 THR CA 54 - 423 CB_Lyso_54 54 THR CB 54 - 424 OG1_Lyso_54 54 THR OG1 54 - 425 CG2_Lyso_54 54 THR CG2 54 - 426 C_Lyso_54 54 THR C 54 - 427 O_Lyso_54 54 THR O 54 - 428 N_Lyso_55 55 ASN N 55 - 429 CA_Lyso_55 55 ASN CA 55 - 430 CB_Lyso_55 55 ASN CB 55 - 431 CG_Lyso_55 55 ASN CG 55 - 432 OD1_Lyso_55 55 ASN OD1 55 - 433 ND2_Lyso_55 55 ASN ND2 55 - 434 C_Lyso_55 55 ASN C 55 - 435 O_Lyso_55 55 ASN O 55 - 436 N_Lyso_56 56 GLY N 56 - 437 CA_Lyso_56 56 GLY CA 56 - 438 C_Lyso_56 56 GLY C 56 - 439 O_Lyso_56 56 GLY O 56 - 440 N_Lyso_57 57 VAL N 57 - 441 CA_Lyso_57 57 VAL CA 57 - 442 CB_Lyso_57 57 VAL CB 57 - 443 CG1_Lyso_57 57 VAL CG1 57 - 444 CG2_Lyso_57 57 VAL CG2 57 - 445 C_Lyso_57 57 VAL C 57 - 446 O_Lyso_57 57 VAL O 57 - 447 N_Lyso_58 58 ILE N 58 - 448 CA_Lyso_58 58 ILE CA 58 - 449 CB_Lyso_58 58 ILE CB 58 - 450 CG1_Lyso_58 58 ILE CG1 58 - 451 CG2_Lyso_58 58 ILE CG2 58 - 452 CD_Lyso_58 58 ILE CD 58 - 453 C_Lyso_58 58 ILE C 58 - 454 O_Lyso_58 58 ILE O 58 - 455 N_Lyso_59 59 THR N 59 - 456 CA_Lyso_59 59 THR CA 59 - 457 CB_Lyso_59 59 THR CB 59 - 458 OG1_Lyso_59 59 THR OG1 59 - 459 CG2_Lyso_59 59 THR CG2 59 - 460 C_Lyso_59 59 THR C 59 - 461 O_Lyso_59 59 THR O 59 - 462 N_Lyso_60 60 LYS N 60 - 463 CA_Lyso_60 60 LYS CA 60 - 464 CB_Lyso_60 60 LYS CB 60 - 465 CG_Lyso_60 60 LYS CG 60 - 466 CD_Lyso_60 60 LYS CD 60 - 467 CE_Lyso_60 60 LYS CE 60 - 468 NZ_Lyso_60 60 LYS NZ 60 - 469 C_Lyso_60 60 LYS C 60 - 470 O_Lyso_60 60 LYS O 60 - 471 N_Lyso_61 61 ASP N 61 - 472 CA_Lyso_61 61 ASP CA 61 - 473 CB_Lyso_61 61 ASP CB 61 - 474 CG_Lyso_61 61 ASP CG 61 - 475 OD1_Lyso_61 61 ASP OD1 61 - 476 OD2_Lyso_61 61 ASP OD2 61 - 477 C_Lyso_61 61 ASP C 61 - 478 O_Lyso_61 61 ASP O 61 - 479 N_Lyso_62 62 GLU N 62 - 480 CA_Lyso_62 62 GLU CA 62 - 481 CB_Lyso_62 62 GLU CB 62 - 482 CG_Lyso_62 62 GLU CG 62 - 483 CD_Lyso_62 62 GLU CD 62 - 484 OE1_Lyso_62 62 GLU OE1 62 - 485 OE2_Lyso_62 62 GLU OE2 62 - 486 C_Lyso_62 62 GLU C 62 - 487 O_Lyso_62 62 GLU O 62 - 488 N_Lyso_63 63 ALA N 63 - 489 CA_Lyso_63 63 ALA CA 63 - 490 CB_Lyso_63 63 ALA CB 63 - 491 C_Lyso_63 63 ALA C 63 - 492 O_Lyso_63 63 ALA O 63 - 493 N_Lyso_64 64 GLU N 64 - 494 CA_Lyso_64 64 GLU CA 64 - 495 CB_Lyso_64 64 GLU CB 64 - 496 CG_Lyso_64 64 GLU CG 64 - 497 CD_Lyso_64 64 GLU CD 64 - 498 OE1_Lyso_64 64 GLU OE1 64 - 499 OE2_Lyso_64 64 GLU OE2 64 - 500 C_Lyso_64 64 GLU C 64 - 501 O_Lyso_64 64 GLU O 64 - 502 N_Lyso_65 65 LYS N 65 - 503 CA_Lyso_65 65 LYS CA 65 - 504 CB_Lyso_65 65 LYS CB 65 - 505 CG_Lyso_65 65 LYS CG 65 - 506 CD_Lyso_65 65 LYS CD 65 - 507 CE_Lyso_65 65 LYS CE 65 - 508 NZ_Lyso_65 65 LYS NZ 65 - 509 C_Lyso_65 65 LYS C 65 - 510 O_Lyso_65 65 LYS O 65 - 511 N_Lyso_66 66 LEU N 66 - 512 CA_Lyso_66 66 LEU CA 66 - 513 CB_Lyso_66 66 LEU CB 66 - 514 CG_Lyso_66 66 LEU CG 66 - 515 CD1_Lyso_66 66 LEU CD1 66 - 516 CD2_Lyso_66 66 LEU CD2 66 - 517 C_Lyso_66 66 LEU C 66 - 518 O_Lyso_66 66 LEU O 66 - 519 N_Lyso_67 67 PHE N 67 - 520 CA_Lyso_67 67 PHE CA 67 - 521 CB_Lyso_67 67 PHE CB 67 - 522 CG_Lyso_67 67 PHE CG 67 - 523 CD1_Lyso_67 67 PHE CD1 67 - 524 CD2_Lyso_67 67 PHE CD2 67 - 525 CE1_Lyso_67 67 PHE CE1 67 - 526 CE2_Lyso_67 67 PHE CE2 67 - 527 CZ_Lyso_67 67 PHE CZ 67 - 528 C_Lyso_67 67 PHE C 67 - 529 O_Lyso_67 67 PHE O 67 - 530 N_Lyso_68 68 ASN N 68 - 531 CA_Lyso_68 68 ASN CA 68 - 532 CB_Lyso_68 68 ASN CB 68 - 533 CG_Lyso_68 68 ASN CG 68 - 534 OD1_Lyso_68 68 ASN OD1 68 - 535 ND2_Lyso_68 68 ASN ND2 68 - 536 C_Lyso_68 68 ASN C 68 - 537 O_Lyso_68 68 ASN O 68 - 538 N_Lyso_69 69 GLN N 69 - 539 CA_Lyso_69 69 GLN CA 69 - 540 CB_Lyso_69 69 GLN CB 69 - 541 CG_Lyso_69 69 GLN CG 69 - 542 CD_Lyso_69 69 GLN CD 69 - 543 OE1_Lyso_69 69 GLN OE1 69 - 544 NE2_Lyso_69 69 GLN NE2 69 - 545 C_Lyso_69 69 GLN C 69 - 546 O_Lyso_69 69 GLN O 69 - 547 N_Lyso_70 70 ASP N 70 - 548 CA_Lyso_70 70 ASP CA 70 - 549 CB_Lyso_70 70 ASP CB 70 - 550 CG_Lyso_70 70 ASP CG 70 - 551 OD1_Lyso_70 70 ASP OD1 70 - 552 OD2_Lyso_70 70 ASP OD2 70 - 553 C_Lyso_70 70 ASP C 70 - 554 O_Lyso_70 70 ASP O 70 - 555 N_Lyso_71 71 VAL N 71 - 556 CA_Lyso_71 71 VAL CA 71 - 557 CB_Lyso_71 71 VAL CB 71 - 558 CG1_Lyso_71 71 VAL CG1 71 - 559 CG2_Lyso_71 71 VAL CG2 71 - 560 C_Lyso_71 71 VAL C 71 - 561 O_Lyso_71 71 VAL O 71 - 562 N_Lyso_72 72 ASP N 72 - 563 CA_Lyso_72 72 ASP CA 72 - 564 CB_Lyso_72 72 ASP CB 72 - 565 CG_Lyso_72 72 ASP CG 72 - 566 OD1_Lyso_72 72 ASP OD1 72 - 567 OD2_Lyso_72 72 ASP OD2 72 - 568 C_Lyso_72 72 ASP C 72 - 569 O_Lyso_72 72 ASP O 72 - 570 N_Lyso_73 73 ALA N 73 - 571 CA_Lyso_73 73 ALA CA 73 - 572 CB_Lyso_73 73 ALA CB 73 - 573 C_Lyso_73 73 ALA C 73 - 574 O_Lyso_73 73 ALA O 73 - 575 N_Lyso_74 74 ALA N 74 - 576 CA_Lyso_74 74 ALA CA 74 - 577 CB_Lyso_74 74 ALA CB 74 - 578 C_Lyso_74 74 ALA C 74 - 579 O_Lyso_74 74 ALA O 74 - 580 N_Lyso_75 75 VAL N 75 - 581 CA_Lyso_75 75 VAL CA 75 - 582 CB_Lyso_75 75 VAL CB 75 - 583 CG1_Lyso_75 75 VAL CG1 75 - 584 CG2_Lyso_75 75 VAL CG2 75 - 585 C_Lyso_75 75 VAL C 75 - 586 O_Lyso_75 75 VAL O 75 - 587 N_Lyso_76 76 ARG N 76 - 588 CA_Lyso_76 76 ARG CA 76 - 589 CB_Lyso_76 76 ARG CB 76 - 590 CG_Lyso_76 76 ARG CG 76 - 591 CD_Lyso_76 76 ARG CD 76 - 592 NE_Lyso_76 76 ARG NE 76 - 593 CZ_Lyso_76 76 ARG CZ 76 - 594 NH1_Lyso_76 76 ARG NH1 76 - 595 NH2_Lyso_76 76 ARG NH2 76 - 596 C_Lyso_76 76 ARG C 76 - 597 O_Lyso_76 76 ARG O 76 - 598 N_Lyso_77 77 GLY N 77 - 599 CA_Lyso_77 77 GLY CA 77 - 600 C_Lyso_77 77 GLY C 77 - 601 O_Lyso_77 77 GLY O 77 - 602 N_Lyso_78 78 ILE N 78 - 603 CA_Lyso_78 78 ILE CA 78 - 604 CB_Lyso_78 78 ILE CB 78 - 605 CG1_Lyso_78 78 ILE CG1 78 - 606 CG2_Lyso_78 78 ILE CG2 78 - 607 CD_Lyso_78 78 ILE CD 78 - 608 C_Lyso_78 78 ILE C 78 - 609 O_Lyso_78 78 ILE O 78 - 610 N_Lyso_79 79 LEU N 79 - 611 CA_Lyso_79 79 LEU CA 79 - 612 CB_Lyso_79 79 LEU CB 79 - 613 CG_Lyso_79 79 LEU CG 79 - 614 CD1_Lyso_79 79 LEU CD1 79 - 615 CD2_Lyso_79 79 LEU CD2 79 - 616 C_Lyso_79 79 LEU C 79 - 617 O_Lyso_79 79 LEU O 79 - 618 N_Lyso_80 80 ARG N 80 - 619 CA_Lyso_80 80 ARG CA 80 - 620 CB_Lyso_80 80 ARG CB 80 - 621 CG_Lyso_80 80 ARG CG 80 - 622 CD_Lyso_80 80 ARG CD 80 - 623 NE_Lyso_80 80 ARG NE 80 - 624 CZ_Lyso_80 80 ARG CZ 80 - 625 NH1_Lyso_80 80 ARG NH1 80 - 626 NH2_Lyso_80 80 ARG NH2 80 - 627 C_Lyso_80 80 ARG C 80 - 628 O_Lyso_80 80 ARG O 80 - 629 N_Lyso_81 81 ASN N 81 - 630 CA_Lyso_81 81 ASN CA 81 - 631 CB_Lyso_81 81 ASN CB 81 - 632 CG_Lyso_81 81 ASN CG 81 - 633 OD1_Lyso_81 81 ASN OD1 81 - 634 ND2_Lyso_81 81 ASN ND2 81 - 635 C_Lyso_81 81 ASN C 81 - 636 O_Lyso_81 81 ASN O 81 - 637 N_Lyso_82 82 ALA N 82 - 638 CA_Lyso_82 82 ALA CA 82 - 639 CB_Lyso_82 82 ALA CB 82 - 640 C_Lyso_82 82 ALA C 82 - 641 O_Lyso_82 82 ALA O 82 - 642 N_Lyso_83 83 LYS N 83 - 643 CA_Lyso_83 83 LYS CA 83 - 644 CB_Lyso_83 83 LYS CB 83 - 645 CG_Lyso_83 83 LYS CG 83 - 646 CD_Lyso_83 83 LYS CD 83 - 647 CE_Lyso_83 83 LYS CE 83 - 648 NZ_Lyso_83 83 LYS NZ 83 - 649 C_Lyso_83 83 LYS C 83 - 650 O_Lyso_83 83 LYS O 83 - 651 N_Lyso_84 84 LEU N 84 - 652 CA_Lyso_84 84 LEU CA 84 - 653 CB_Lyso_84 84 LEU CB 84 - 654 CG_Lyso_84 84 LEU CG 84 - 655 CD1_Lyso_84 84 LEU CD1 84 - 656 CD2_Lyso_84 84 LEU CD2 84 - 657 C_Lyso_84 84 LEU C 84 - 658 O_Lyso_84 84 LEU O 84 - 659 N_Lyso_85 85 LYS N 85 - 660 CA_Lyso_85 85 LYS CA 85 - 661 CB_Lyso_85 85 LYS CB 85 - 662 CG_Lyso_85 85 LYS CG 85 - 663 CD_Lyso_85 85 LYS CD 85 - 664 CE_Lyso_85 85 LYS CE 85 - 665 NZ_Lyso_85 85 LYS NZ 85 - 666 C_Lyso_85 85 LYS C 85 - 667 O_Lyso_85 85 LYS O 85 - 668 N_Lyso_86 86 PRO N 86 - 669 CA_Lyso_86 86 PRO CA 86 - 670 CB_Lyso_86 86 PRO CB 86 - 671 CG_Lyso_86 86 PRO CG 86 - 672 CD_Lyso_86 86 PRO CD 86 - 673 C_Lyso_86 86 PRO C 86 - 674 O_Lyso_86 86 PRO O 86 - 675 N_Lyso_87 87 VAL N 87 - 676 CA_Lyso_87 87 VAL CA 87 - 677 CB_Lyso_87 87 VAL CB 87 - 678 CG1_Lyso_87 87 VAL CG1 87 - 679 CG2_Lyso_87 87 VAL CG2 87 - 680 C_Lyso_87 87 VAL C 87 - 681 O_Lyso_87 87 VAL O 87 - 682 N_Lyso_88 88 TYR N 88 - 683 CA_Lyso_88 88 TYR CA 88 - 684 CB_Lyso_88 88 TYR CB 88 - 685 CG_Lyso_88 88 TYR CG 88 - 686 CD1_Lyso_88 88 TYR CD1 88 - 687 CD2_Lyso_88 88 TYR CD2 88 - 688 CE1_Lyso_88 88 TYR CE1 88 - 689 CE2_Lyso_88 88 TYR CE2 88 - 690 CZ_Lyso_88 88 TYR CZ 88 - 691 OH_Lyso_88 88 TYR OH 88 - 692 C_Lyso_88 88 TYR C 88 - 693 O_Lyso_88 88 TYR O 88 - 694 N_Lyso_89 89 ASP N 89 - 695 CA_Lyso_89 89 ASP CA 89 - 696 CB_Lyso_89 89 ASP CB 89 - 697 CG_Lyso_89 89 ASP CG 89 - 698 OD1_Lyso_89 89 ASP OD1 89 - 699 OD2_Lyso_89 89 ASP OD2 89 - 700 C_Lyso_89 89 ASP C 89 - 701 O_Lyso_89 89 ASP O 89 - 702 N_Lyso_90 90 SER N 90 - 703 CA_Lyso_90 90 SER CA 90 - 704 CB_Lyso_90 90 SER CB 90 - 705 OG_Lyso_90 90 SER OG 90 - 706 C_Lyso_90 90 SER C 90 - 707 O_Lyso_90 90 SER O 90 - 708 N_Lyso_91 91 LEU N 91 - 709 CA_Lyso_91 91 LEU CA 91 - 710 CB_Lyso_91 91 LEU CB 91 - 711 CG_Lyso_91 91 LEU CG 91 - 712 CD1_Lyso_91 91 LEU CD1 91 - 713 CD2_Lyso_91 91 LEU CD2 91 - 714 C_Lyso_91 91 LEU C 91 - 715 O_Lyso_91 91 LEU O 91 - 716 N_Lyso_92 92 ASP N 92 - 717 CA_Lyso_92 92 ASP CA 92 - 718 CB_Lyso_92 92 ASP CB 92 - 719 CG_Lyso_92 92 ASP CG 92 - 720 OD1_Lyso_92 92 ASP OD1 92 - 721 OD2_Lyso_92 92 ASP OD2 92 - 722 C_Lyso_92 92 ASP C 92 - 723 O_Lyso_92 92 ASP O 92 - 724 N_Lyso_93 93 ALA N 93 - 725 CA_Lyso_93 93 ALA CA 93 - 726 CB_Lyso_93 93 ALA CB 93 - 727 C_Lyso_93 93 ALA C 93 - 728 O_Lyso_93 93 ALA O 93 - 729 N_Lyso_94 94 VAL N 94 - 730 CA_Lyso_94 94 VAL CA 94 - 731 CB_Lyso_94 94 VAL CB 94 - 732 CG1_Lyso_94 94 VAL CG1 94 - 733 CG2_Lyso_94 94 VAL CG2 94 - 734 C_Lyso_94 94 VAL C 94 - 735 O_Lyso_94 94 VAL O 94 - 736 N_Lyso_95 95 ARG N 95 - 737 CA_Lyso_95 95 ARG CA 95 - 738 CB_Lyso_95 95 ARG CB 95 - 739 CG_Lyso_95 95 ARG CG 95 - 740 CD_Lyso_95 95 ARG CD 95 - 741 NE_Lyso_95 95 ARG NE 95 - 742 CZ_Lyso_95 95 ARG CZ 95 - 743 NH1_Lyso_95 95 ARG NH1 95 - 744 NH2_Lyso_95 95 ARG NH2 95 - 745 C_Lyso_95 95 ARG C 95 - 746 O_Lyso_95 95 ARG O 95 - 747 N_Lyso_96 96 ARG N 96 - 748 CA_Lyso_96 96 ARG CA 96 - 749 CB_Lyso_96 96 ARG CB 96 - 750 CG_Lyso_96 96 ARG CG 96 - 751 CD_Lyso_96 96 ARG CD 96 - 752 NE_Lyso_96 96 ARG NE 96 - 753 CZ_Lyso_96 96 ARG CZ 96 - 754 NH1_Lyso_96 96 ARG NH1 96 - 755 NH2_Lyso_96 96 ARG NH2 96 - 756 C_Lyso_96 96 ARG C 96 - 757 O_Lyso_96 96 ARG O 96 - 758 N_Lyso_97 97 ALA N 97 - 759 CA_Lyso_97 97 ALA CA 97 - 760 CB_Lyso_97 97 ALA CB 97 - 761 C_Lyso_97 97 ALA C 97 - 762 O_Lyso_97 97 ALA O 97 - 763 N_Lyso_98 98 ALA N 98 - 764 CA_Lyso_98 98 ALA CA 98 - 765 CB_Lyso_98 98 ALA CB 98 - 766 C_Lyso_98 98 ALA C 98 - 767 O_Lyso_98 98 ALA O 98 - 768 N_Lyso_99 99 ALA N 99 - 769 CA_Lyso_99 99 ALA CA 99 - 770 CB_Lyso_99 99 ALA CB 99 - 771 C_Lyso_99 99 ALA C 99 - 772 O_Lyso_99 99 ALA O 99 - 773 N_Lyso_100 100 ILE N 100 - 774 CA_Lyso_100 100 ILE CA 100 - 775 CB_Lyso_100 100 ILE CB 100 - 776 CG1_Lyso_100 100 ILE CG1 100 - 777 CG2_Lyso_100 100 ILE CG2 100 - 778 CD_Lyso_100 100 ILE CD 100 - 779 C_Lyso_100 100 ILE C 100 - 780 O_Lyso_100 100 ILE O 100 - 781 N_Lyso_101 101 ASN N 101 - 782 CA_Lyso_101 101 ASN CA 101 - 783 CB_Lyso_101 101 ASN CB 101 - 784 CG_Lyso_101 101 ASN CG 101 - 785 OD1_Lyso_101 101 ASN OD1 101 - 786 ND2_Lyso_101 101 ASN ND2 101 - 787 C_Lyso_101 101 ASN C 101 - 788 O_Lyso_101 101 ASN O 101 - 789 N_Lyso_102 102 MET N 102 - 790 CA_Lyso_102 102 MET CA 102 - 791 CB_Lyso_102 102 MET CB 102 - 792 CG_Lyso_102 102 MET CG 102 - 793 SD_Lyso_102 102 MET SD 102 - 794 CE_Lyso_102 102 MET CE 102 - 795 C_Lyso_102 102 MET C 102 - 796 O_Lyso_102 102 MET O 102 - 797 N_Lyso_103 103 VAL N 103 - 798 CA_Lyso_103 103 VAL CA 103 - 799 CB_Lyso_103 103 VAL CB 103 - 800 CG1_Lyso_103 103 VAL CG1 103 - 801 CG2_Lyso_103 103 VAL CG2 103 - 802 C_Lyso_103 103 VAL C 103 - 803 O_Lyso_103 103 VAL O 103 - 804 N_Lyso_104 104 PHE N 104 - 805 CA_Lyso_104 104 PHE CA 104 - 806 CB_Lyso_104 104 PHE CB 104 - 807 CG_Lyso_104 104 PHE CG 104 - 808 CD1_Lyso_104 104 PHE CD1 104 - 809 CD2_Lyso_104 104 PHE CD2 104 - 810 CE1_Lyso_104 104 PHE CE1 104 - 811 CE2_Lyso_104 104 PHE CE2 104 - 812 CZ_Lyso_104 104 PHE CZ 104 - 813 C_Lyso_104 104 PHE C 104 - 814 O_Lyso_104 104 PHE O 104 - 815 N_Lyso_105 105 GLN N 105 - 816 CA_Lyso_105 105 GLN CA 105 - 817 CB_Lyso_105 105 GLN CB 105 - 818 CG_Lyso_105 105 GLN CG 105 - 819 CD_Lyso_105 105 GLN CD 105 - 820 OE1_Lyso_105 105 GLN OE1 105 - 821 NE2_Lyso_105 105 GLN NE2 105 - 822 C_Lyso_105 105 GLN C 105 - 823 O_Lyso_105 105 GLN O 105 - 824 N_Lyso_106 106 MET N 106 - 825 CA_Lyso_106 106 MET CA 106 - 826 CB_Lyso_106 106 MET CB 106 - 827 CG_Lyso_106 106 MET CG 106 - 828 SD_Lyso_106 106 MET SD 106 - 829 CE_Lyso_106 106 MET CE 106 - 830 C_Lyso_106 106 MET C 106 - 831 O_Lyso_106 106 MET O 106 - 832 N_Lyso_107 107 GLY N 107 - 833 CA_Lyso_107 107 GLY CA 107 - 834 C_Lyso_107 107 GLY C 107 - 835 O_Lyso_107 107 GLY O 107 - 836 N_Lyso_108 108 GLU N 108 - 837 CA_Lyso_108 108 GLU CA 108 - 838 CB_Lyso_108 108 GLU CB 108 - 839 CG_Lyso_108 108 GLU CG 108 - 840 CD_Lyso_108 108 GLU CD 108 - 841 OE1_Lyso_108 108 GLU OE1 108 - 842 OE2_Lyso_108 108 GLU OE2 108 - 843 C_Lyso_108 108 GLU C 108 - 844 O_Lyso_108 108 GLU O 108 - 845 N_Lyso_109 109 THR N 109 - 846 CA_Lyso_109 109 THR CA 109 - 847 CB_Lyso_109 109 THR CB 109 - 848 OG1_Lyso_109 109 THR OG1 109 - 849 CG2_Lyso_109 109 THR CG2 109 - 850 C_Lyso_109 109 THR C 109 - 851 O_Lyso_109 109 THR O 109 - 852 N_Lyso_110 110 GLY N 110 - 853 CA_Lyso_110 110 GLY CA 110 - 854 C_Lyso_110 110 GLY C 110 - 855 O_Lyso_110 110 GLY O 110 - 856 N_Lyso_111 111 VAL N 111 - 857 CA_Lyso_111 111 VAL CA 111 - 858 CB_Lyso_111 111 VAL CB 111 - 859 CG1_Lyso_111 111 VAL CG1 111 - 860 CG2_Lyso_111 111 VAL CG2 111 - 861 C_Lyso_111 111 VAL C 111 - 862 O_Lyso_111 111 VAL O 111 - 863 N_Lyso_112 112 ALA N 112 - 864 CA_Lyso_112 112 ALA CA 112 - 865 CB_Lyso_112 112 ALA CB 112 - 866 C_Lyso_112 112 ALA C 112 - 867 O_Lyso_112 112 ALA O 112 - 868 N_Lyso_113 113 GLY N 113 - 869 CA_Lyso_113 113 GLY CA 113 - 870 C_Lyso_113 113 GLY C 113 - 871 O_Lyso_113 113 GLY O 113 - 872 N_Lyso_114 114 PHE N 114 - 873 CA_Lyso_114 114 PHE CA 114 - 874 CB_Lyso_114 114 PHE CB 114 - 875 CG_Lyso_114 114 PHE CG 114 - 876 CD1_Lyso_114 114 PHE CD1 114 - 877 CD2_Lyso_114 114 PHE CD2 114 - 878 CE1_Lyso_114 114 PHE CE1 114 - 879 CE2_Lyso_114 114 PHE CE2 114 - 880 CZ_Lyso_114 114 PHE CZ 114 - 881 C_Lyso_114 114 PHE C 114 - 882 O_Lyso_114 114 PHE O 114 - 883 N_Lyso_115 115 THR N 115 - 884 CA_Lyso_115 115 THR CA 115 - 885 CB_Lyso_115 115 THR CB 115 - 886 OG1_Lyso_115 115 THR OG1 115 - 887 CG2_Lyso_115 115 THR CG2 115 - 888 C_Lyso_115 115 THR C 115 - 889 O_Lyso_115 115 THR O 115 - 890 N_Lyso_116 116 ASN N 116 - 891 CA_Lyso_116 116 ASN CA 116 - 892 CB_Lyso_116 116 ASN CB 116 - 893 CG_Lyso_116 116 ASN CG 116 - 894 OD1_Lyso_116 116 ASN OD1 116 - 895 ND2_Lyso_116 116 ASN ND2 116 - 896 C_Lyso_116 116 ASN C 116 - 897 O_Lyso_116 116 ASN O 116 - 898 N_Lyso_117 117 SER N 117 - 899 CA_Lyso_117 117 SER CA 117 - 900 CB_Lyso_117 117 SER CB 117 - 901 OG_Lyso_117 117 SER OG 117 - 902 C_Lyso_117 117 SER C 117 - 903 O_Lyso_117 117 SER O 117 - 904 N_Lyso_118 118 LEU N 118 - 905 CA_Lyso_118 118 LEU CA 118 - 906 CB_Lyso_118 118 LEU CB 118 - 907 CG_Lyso_118 118 LEU CG 118 - 908 CD1_Lyso_118 118 LEU CD1 118 - 909 CD2_Lyso_118 118 LEU CD2 118 - 910 C_Lyso_118 118 LEU C 118 - 911 O_Lyso_118 118 LEU O 118 - 912 N_Lyso_119 119 ARG N 119 - 913 CA_Lyso_119 119 ARG CA 119 - 914 CB_Lyso_119 119 ARG CB 119 - 915 CG_Lyso_119 119 ARG CG 119 - 916 CD_Lyso_119 119 ARG CD 119 - 917 NE_Lyso_119 119 ARG NE 119 - 918 CZ_Lyso_119 119 ARG CZ 119 - 919 NH1_Lyso_119 119 ARG NH1 119 - 920 NH2_Lyso_119 119 ARG NH2 119 - 921 C_Lyso_119 119 ARG C 119 - 922 O_Lyso_119 119 ARG O 119 - 923 N_Lyso_120 120 MET N 120 - 924 CA_Lyso_120 120 MET CA 120 - 925 CB_Lyso_120 120 MET CB 120 - 926 CG_Lyso_120 120 MET CG 120 - 927 SD_Lyso_120 120 MET SD 120 - 928 CE_Lyso_120 120 MET CE 120 - 929 C_Lyso_120 120 MET C 120 - 930 O_Lyso_120 120 MET O 120 - 931 N_Lyso_121 121 LEU N 121 - 932 CA_Lyso_121 121 LEU CA 121 - 933 CB_Lyso_121 121 LEU CB 121 - 934 CG_Lyso_121 121 LEU CG 121 - 935 CD1_Lyso_121 121 LEU CD1 121 - 936 CD2_Lyso_121 121 LEU CD2 121 - 937 C_Lyso_121 121 LEU C 121 - 938 O_Lyso_121 121 LEU O 121 - 939 N_Lyso_122 122 GLN N 122 - 940 CA_Lyso_122 122 GLN CA 122 - 941 CB_Lyso_122 122 GLN CB 122 - 942 CG_Lyso_122 122 GLN CG 122 - 943 CD_Lyso_122 122 GLN CD 122 - 944 OE1_Lyso_122 122 GLN OE1 122 - 945 NE2_Lyso_122 122 GLN NE2 122 - 946 C_Lyso_122 122 GLN C 122 - 947 O_Lyso_122 122 GLN O 122 - 948 N_Lyso_123 123 GLN N 123 - 949 CA_Lyso_123 123 GLN CA 123 - 950 CB_Lyso_123 123 GLN CB 123 - 951 CG_Lyso_123 123 GLN CG 123 - 952 CD_Lyso_123 123 GLN CD 123 - 953 OE1_Lyso_123 123 GLN OE1 123 - 954 NE2_Lyso_123 123 GLN NE2 123 - 955 C_Lyso_123 123 GLN C 123 - 956 O_Lyso_123 123 GLN O 123 - 957 N_Lyso_124 124 LYS N 124 - 958 CA_Lyso_124 124 LYS CA 124 - 959 CB_Lyso_124 124 LYS CB 124 - 960 CG_Lyso_124 124 LYS CG 124 - 961 CD_Lyso_124 124 LYS CD 124 - 962 CE_Lyso_124 124 LYS CE 124 - 963 NZ_Lyso_124 124 LYS NZ 124 - 964 C_Lyso_124 124 LYS C 124 - 965 O_Lyso_124 124 LYS O 124 - 966 N_Lyso_125 125 ARG N 125 - 967 CA_Lyso_125 125 ARG CA 125 - 968 CB_Lyso_125 125 ARG CB 125 - 969 CG_Lyso_125 125 ARG CG 125 - 970 CD_Lyso_125 125 ARG CD 125 - 971 NE_Lyso_125 125 ARG NE 125 - 972 CZ_Lyso_125 125 ARG CZ 125 - 973 NH1_Lyso_125 125 ARG NH1 125 - 974 NH2_Lyso_125 125 ARG NH2 125 - 975 C_Lyso_125 125 ARG C 125 - 976 O_Lyso_125 125 ARG O 125 - 977 N_Lyso_126 126 TRP N 126 - 978 CA_Lyso_126 126 TRP CA 126 - 979 CB_Lyso_126 126 TRP CB 126 - 980 CG_Lyso_126 126 TRP CG 126 - 981 CD1_Lyso_126 126 TRP CD1 126 - 982 CD2_Lyso_126 126 TRP CD2 126 - 983 NE1_Lyso_126 126 TRP NE1 126 - 984 CE2_Lyso_126 126 TRP CE2 126 - 985 CE3_Lyso_126 126 TRP CE3 126 - 986 CZ2_Lyso_126 126 TRP CZ2 126 - 987 CZ3_Lyso_126 126 TRP CZ3 126 - 988 CH2_Lyso_126 126 TRP CH2 126 - 989 C_Lyso_126 126 TRP C 126 - 990 O_Lyso_126 126 TRP O 126 - 991 N_Lyso_127 127 ASP N 127 - 992 CA_Lyso_127 127 ASP CA 127 - 993 CB_Lyso_127 127 ASP CB 127 - 994 CG_Lyso_127 127 ASP CG 127 - 995 OD1_Lyso_127 127 ASP OD1 127 - 996 OD2_Lyso_127 127 ASP OD2 127 - 997 C_Lyso_127 127 ASP C 127 - 998 O_Lyso_127 127 ASP O 127 - 999 N_Lyso_128 128 GLU N 128 - 1000 CA_Lyso_128 128 GLU CA 128 - 1001 CB_Lyso_128 128 GLU CB 128 - 1002 CG_Lyso_128 128 GLU CG 128 - 1003 CD_Lyso_128 128 GLU CD 128 - 1004 OE1_Lyso_128 128 GLU OE1 128 - 1005 OE2_Lyso_128 128 GLU OE2 128 - 1006 C_Lyso_128 128 GLU C 128 - 1007 O_Lyso_128 128 GLU O 128 - 1008 N_Lyso_129 129 ALA N 129 - 1009 CA_Lyso_129 129 ALA CA 129 - 1010 CB_Lyso_129 129 ALA CB 129 - 1011 C_Lyso_129 129 ALA C 129 - 1012 O_Lyso_129 129 ALA O 129 - 1013 N_Lyso_130 130 ALA N 130 - 1014 CA_Lyso_130 130 ALA CA 130 - 1015 CB_Lyso_130 130 ALA CB 130 - 1016 C_Lyso_130 130 ALA C 130 - 1017 O_Lyso_130 130 ALA O 130 - 1018 N_Lyso_131 131 VAL N 131 - 1019 CA_Lyso_131 131 VAL CA 131 - 1020 CB_Lyso_131 131 VAL CB 131 - 1021 CG1_Lyso_131 131 VAL CG1 131 - 1022 CG2_Lyso_131 131 VAL CG2 131 - 1023 C_Lyso_131 131 VAL C 131 - 1024 O_Lyso_131 131 VAL O 131 - 1025 N_Lyso_132 132 ASN N 132 - 1026 CA_Lyso_132 132 ASN CA 132 - 1027 CB_Lyso_132 132 ASN CB 132 - 1028 CG_Lyso_132 132 ASN CG 132 - 1029 OD1_Lyso_132 132 ASN OD1 132 - 1030 ND2_Lyso_132 132 ASN ND2 132 - 1031 C_Lyso_132 132 ASN C 132 - 1032 O_Lyso_132 132 ASN O 132 - 1033 N_Lyso_133 133 LEU N 133 - 1034 CA_Lyso_133 133 LEU CA 133 - 1035 CB_Lyso_133 133 LEU CB 133 - 1036 CG_Lyso_133 133 LEU CG 133 - 1037 CD1_Lyso_133 133 LEU CD1 133 - 1038 CD2_Lyso_133 133 LEU CD2 133 - 1039 C_Lyso_133 133 LEU C 133 - 1040 O_Lyso_133 133 LEU O 133 - 1041 N_Lyso_134 134 ALA N 134 - 1042 CA_Lyso_134 134 ALA CA 134 - 1043 CB_Lyso_134 134 ALA CB 134 - 1044 C_Lyso_134 134 ALA C 134 - 1045 O_Lyso_134 134 ALA O 134 - 1046 N_Lyso_135 135 LYS N 135 - 1047 CA_Lyso_135 135 LYS CA 135 - 1048 CB_Lyso_135 135 LYS CB 135 - 1049 CG_Lyso_135 135 LYS CG 135 - 1050 CD_Lyso_135 135 LYS CD 135 - 1051 CE_Lyso_135 135 LYS CE 135 - 1052 NZ_Lyso_135 135 LYS NZ 135 - 1053 C_Lyso_135 135 LYS C 135 - 1054 O_Lyso_135 135 LYS O 135 - 1055 N_Lyso_136 136 SER N 136 - 1056 CA_Lyso_136 136 SER CA 136 - 1057 CB_Lyso_136 136 SER CB 136 - 1058 OG_Lyso_136 136 SER OG 136 - 1059 C_Lyso_136 136 SER C 136 - 1060 O_Lyso_136 136 SER O 136 - 1061 N_Lyso_137 137 ARG N 137 - 1062 CA_Lyso_137 137 ARG CA 137 - 1063 CB_Lyso_137 137 ARG CB 137 - 1064 CG_Lyso_137 137 ARG CG 137 - 1065 CD_Lyso_137 137 ARG CD 137 - 1066 NE_Lyso_137 137 ARG NE 137 - 1067 CZ_Lyso_137 137 ARG CZ 137 - 1068 NH1_Lyso_137 137 ARG NH1 137 - 1069 NH2_Lyso_137 137 ARG NH2 137 - 1070 C_Lyso_137 137 ARG C 137 - 1071 O_Lyso_137 137 ARG O 137 - 1072 N_Lyso_138 138 TRP N 138 - 1073 CA_Lyso_138 138 TRP CA 138 - 1074 CB_Lyso_138 138 TRP CB 138 - 1075 CG_Lyso_138 138 TRP CG 138 - 1076 CD1_Lyso_138 138 TRP CD1 138 - 1077 CD2_Lyso_138 138 TRP CD2 138 - 1078 NE1_Lyso_138 138 TRP NE1 138 - 1079 CE2_Lyso_138 138 TRP CE2 138 - 1080 CE3_Lyso_138 138 TRP CE3 138 - 1081 CZ2_Lyso_138 138 TRP CZ2 138 - 1082 CZ3_Lyso_138 138 TRP CZ3 138 - 1083 CH2_Lyso_138 138 TRP CH2 138 - 1084 C_Lyso_138 138 TRP C 138 - 1085 O_Lyso_138 138 TRP O 138 - 1086 N_Lyso_139 139 TYR N 139 - 1087 CA_Lyso_139 139 TYR CA 139 - 1088 CB_Lyso_139 139 TYR CB 139 - 1089 CG_Lyso_139 139 TYR CG 139 - 1090 CD1_Lyso_139 139 TYR CD1 139 - 1091 CD2_Lyso_139 139 TYR CD2 139 - 1092 CE1_Lyso_139 139 TYR CE1 139 - 1093 CE2_Lyso_139 139 TYR CE2 139 - 1094 CZ_Lyso_139 139 TYR CZ 139 - 1095 OH_Lyso_139 139 TYR OH 139 - 1096 C_Lyso_139 139 TYR C 139 - 1097 O_Lyso_139 139 TYR O 139 - 1098 N_Lyso_140 140 ASN N 140 - 1099 CA_Lyso_140 140 ASN CA 140 - 1100 CB_Lyso_140 140 ASN CB 140 - 1101 CG_Lyso_140 140 ASN CG 140 - 1102 OD1_Lyso_140 140 ASN OD1 140 - 1103 ND2_Lyso_140 140 ASN ND2 140 - 1104 C_Lyso_140 140 ASN C 140 - 1105 O_Lyso_140 140 ASN O 140 - 1106 N_Lyso_141 141 GLN N 141 - 1107 CA_Lyso_141 141 GLN CA 141 - 1108 CB_Lyso_141 141 GLN CB 141 - 1109 CG_Lyso_141 141 GLN CG 141 - 1110 CD_Lyso_141 141 GLN CD 141 - 1111 OE1_Lyso_141 141 GLN OE1 141 - 1112 NE2_Lyso_141 141 GLN NE2 141 - 1113 C_Lyso_141 141 GLN C 141 - 1114 O_Lyso_141 141 GLN O 141 - 1115 N_Lyso_142 142 THR N 142 - 1116 CA_Lyso_142 142 THR CA 142 - 1117 CB_Lyso_142 142 THR CB 142 - 1118 OG1_Lyso_142 142 THR OG1 142 - 1119 CG2_Lyso_142 142 THR CG2 142 - 1120 C_Lyso_142 142 THR C 142 - 1121 O_Lyso_142 142 THR O 142 - 1122 N_Lyso_143 143 PRO N 143 - 1123 CA_Lyso_143 143 PRO CA 143 - 1124 CB_Lyso_143 143 PRO CB 143 - 1125 CG_Lyso_143 143 PRO CG 143 - 1126 CD_Lyso_143 143 PRO CD 143 - 1127 C_Lyso_143 143 PRO C 143 - 1128 O_Lyso_143 143 PRO O 143 - 1129 N_Lyso_144 144 ASN N 144 - 1130 CA_Lyso_144 144 ASN CA 144 - 1131 CB_Lyso_144 144 ASN CB 144 - 1132 CG_Lyso_144 144 ASN CG 144 - 1133 OD1_Lyso_144 144 ASN OD1 144 - 1134 ND2_Lyso_144 144 ASN ND2 144 - 1135 C_Lyso_144 144 ASN C 144 - 1136 O_Lyso_144 144 ASN O 144 - 1137 N_Lyso_145 145 ARG N 145 - 1138 CA_Lyso_145 145 ARG CA 145 - 1139 CB_Lyso_145 145 ARG CB 145 - 1140 CG_Lyso_145 145 ARG CG 145 - 1141 CD_Lyso_145 145 ARG CD 145 - 1142 NE_Lyso_145 145 ARG NE 145 - 1143 CZ_Lyso_145 145 ARG CZ 145 - 1144 NH1_Lyso_145 145 ARG NH1 145 - 1145 NH2_Lyso_145 145 ARG NH2 145 - 1146 C_Lyso_145 145 ARG C 145 - 1147 O_Lyso_145 145 ARG O 145 - 1148 N_Lyso_146 146 ALA N 146 - 1149 CA_Lyso_146 146 ALA CA 146 - 1150 CB_Lyso_146 146 ALA CB 146 - 1151 C_Lyso_146 146 ALA C 146 - 1152 O_Lyso_146 146 ALA O 146 - 1153 N_Lyso_147 147 LYS N 147 - 1154 CA_Lyso_147 147 LYS CA 147 - 1155 CB_Lyso_147 147 LYS CB 147 - 1156 CG_Lyso_147 147 LYS CG 147 - 1157 CD_Lyso_147 147 LYS CD 147 - 1158 CE_Lyso_147 147 LYS CE 147 - 1159 NZ_Lyso_147 147 LYS NZ 147 - 1160 C_Lyso_147 147 LYS C 147 - 1161 O_Lyso_147 147 LYS O 147 - 1162 N_Lyso_148 148 ARG N 148 - 1163 CA_Lyso_148 148 ARG CA 148 - 1164 CB_Lyso_148 148 ARG CB 148 - 1165 CG_Lyso_148 148 ARG CG 148 - 1166 CD_Lyso_148 148 ARG CD 148 - 1167 NE_Lyso_148 148 ARG NE 148 - 1168 CZ_Lyso_148 148 ARG CZ 148 - 1169 NH1_Lyso_148 148 ARG NH1 148 - 1170 NH2_Lyso_148 148 ARG NH2 148 - 1171 C_Lyso_148 148 ARG C 148 - 1172 O_Lyso_148 148 ARG O 148 - 1173 N_Lyso_149 149 VAL N 149 - 1174 CA_Lyso_149 149 VAL CA 149 - 1175 CB_Lyso_149 149 VAL CB 149 - 1176 CG1_Lyso_149 149 VAL CG1 149 - 1177 CG2_Lyso_149 149 VAL CG2 149 - 1178 C_Lyso_149 149 VAL C 149 - 1179 O_Lyso_149 149 VAL O 149 - 1180 N_Lyso_150 150 ILE N 150 - 1181 CA_Lyso_150 150 ILE CA 150 - 1182 CB_Lyso_150 150 ILE CB 150 - 1183 CG1_Lyso_150 150 ILE CG1 150 - 1184 CG2_Lyso_150 150 ILE CG2 150 - 1185 CD_Lyso_150 150 ILE CD 150 - 1186 C_Lyso_150 150 ILE C 150 - 1187 O_Lyso_150 150 ILE O 150 - 1188 N_Lyso_151 151 THR N 151 - 1189 CA_Lyso_151 151 THR CA 151 - 1190 CB_Lyso_151 151 THR CB 151 - 1191 OG1_Lyso_151 151 THR OG1 151 - 1192 CG2_Lyso_151 151 THR CG2 151 - 1193 C_Lyso_151 151 THR C 151 - 1194 O_Lyso_151 151 THR O 151 - 1195 N_Lyso_152 152 THR N 152 - 1196 CA_Lyso_152 152 THR CA 152 - 1197 CB_Lyso_152 152 THR CB 152 - 1198 OG1_Lyso_152 152 THR OG1 152 - 1199 CG2_Lyso_152 152 THR CG2 152 - 1200 C_Lyso_152 152 THR C 152 - 1201 O_Lyso_152 152 THR O 152 - 1202 N_Lyso_153 153 ALA N 153 - 1203 CA_Lyso_153 153 ALA CA 153 - 1204 CB_Lyso_153 153 ALA CB 153 - 1205 C_Lyso_153 153 ALA C 153 - 1206 O_Lyso_153 153 ALA O 153 - 1207 N_Lyso_154 154 ARG N 154 - 1208 CA_Lyso_154 154 ARG CA 154 - 1209 CB_Lyso_154 154 ARG CB 154 - 1210 CG_Lyso_154 154 ARG CG 154 - 1211 CD_Lyso_154 154 ARG CD 154 - 1212 NE_Lyso_154 154 ARG NE 154 - 1213 CZ_Lyso_154 154 ARG CZ 154 - 1214 NH1_Lyso_154 154 ARG NH1 154 - 1215 NH2_Lyso_154 154 ARG NH2 154 - 1216 C_Lyso_154 154 ARG C 154 - 1217 O_Lyso_154 154 ARG O 154 - 1218 N_Lyso_155 155 THR N 155 - 1219 CA_Lyso_155 155 THR CA 155 - 1220 CB_Lyso_155 155 THR CB 155 - 1221 OG1_Lyso_155 155 THR OG1 155 - 1222 CG2_Lyso_155 155 THR CG2 155 - 1223 C_Lyso_155 155 THR C 155 - 1224 O_Lyso_155 155 THR O 155 - 1225 N_Lyso_156 156 GLY N 156 - 1226 CA_Lyso_156 156 GLY CA 156 - 1227 C_Lyso_156 156 GLY C 156 - 1228 O_Lyso_156 156 GLY O 156 - 1229 N_Lyso_157 157 THR N 157 - 1230 CA_Lyso_157 157 THR CA 157 - 1231 CB_Lyso_157 157 THR CB 157 - 1232 OG1_Lyso_157 157 THR OG1 157 - 1233 CG2_Lyso_157 157 THR CG2 157 - 1234 C_Lyso_157 157 THR C 157 - 1235 O_Lyso_157 157 THR O 157 - 1236 N_Lyso_158 158 TRP N 158 - 1237 CA_Lyso_158 158 TRP CA 158 - 1238 CB_Lyso_158 158 TRP CB 158 - 1239 CG_Lyso_158 158 TRP CG 158 - 1240 CD1_Lyso_158 158 TRP CD1 158 - 1241 CD2_Lyso_158 158 TRP CD2 158 - 1242 NE1_Lyso_158 158 TRP NE1 158 - 1243 CE2_Lyso_158 158 TRP CE2 158 - 1244 CE3_Lyso_158 158 TRP CE3 158 - 1245 CZ2_Lyso_158 158 TRP CZ2 158 - 1246 CZ3_Lyso_158 158 TRP CZ3 158 - 1247 CH2_Lyso_158 158 TRP CH2 158 - 1248 C_Lyso_158 158 TRP C 158 - 1249 O_Lyso_158 158 TRP O 158 - 1250 N_Lyso_159 159 ASP N 159 - 1251 CA_Lyso_159 159 ASP CA 159 - 1252 CB_Lyso_159 159 ASP CB 159 - 1253 CG_Lyso_159 159 ASP CG 159 - 1254 OD1_Lyso_159 159 ASP OD1 159 - 1255 OD2_Lyso_159 159 ASP OD2 159 - 1256 C_Lyso_159 159 ASP C 159 - 1257 O_Lyso_159 159 ASP O 159 - 1258 N_Lyso_160 160 ALA N 160 - 1259 CA_Lyso_160 160 ALA CA 160 - 1260 CB_Lyso_160 160 ALA CB 160 - 1261 C_Lyso_160 160 ALA C 160 - 1262 O_Lyso_160 160 ALA O 160 - 1263 N_Lyso_161 161 TYR N 161 - 1264 CA_Lyso_161 161 TYR CA 161 - 1265 CB_Lyso_161 161 TYR CB 161 - 1266 CG_Lyso_161 161 TYR CG 161 - 1267 CD1_Lyso_161 161 TYR CD1 161 - 1268 CD2_Lyso_161 161 TYR CD2 161 - 1269 CE1_Lyso_161 161 TYR CE1 161 - 1270 CE2_Lyso_161 161 TYR CE2 161 - 1271 CZ_Lyso_161 161 TYR CZ 161 - 1272 OH_Lyso_161 161 TYR OH 161 - 1273 C_Lyso_161 161 TYR C 161 - 1274 O_Lyso_161 161 TYR O 161 - 1275 N_Lyso_162 162 LYS N 162 - 1276 CA_Lyso_162 162 LYS CA 162 - 1277 CB_Lyso_162 162 LYS CB 162 - 1278 CG_Lyso_162 162 LYS CG 162 - 1279 CD_Lyso_162 162 LYS CD 162 - 1280 CE_Lyso_162 162 LYS CE 162 - 1281 NZ_Lyso_162 162 LYS NZ 162 - 1282 C_Lyso_162 162 LYS C 162 - 1283 O1_Lyso_162 162 LYS O1 162 - 1284 O2_Lyso_162 162 LYS O2 162 - -[ bonds ] - ; ai aj funct req k - 1 2 1 0.147 1.000000e+05 - 2 3 1 0.153 9.000000e+04 - 2 7 1 0.153 9.000000e+04 - 3 4 1 0.153 9.000000e+04 - 4 5 1 0.183 1.400000e+05 - 5 6 1 0.178 1.500000e+05 - 7 8 1 0.123 1.000000e+05 - 7 9 1 0.133 9.300000e+04 - 9 10 1 0.147 1.000000e+05 - 10 11 1 0.153 9.000000e+04 - 10 15 1 0.153 9.000000e+04 - 11 12 1 0.153 9.000000e+04 - 12 13 1 0.123 1.000000e+05 - 12 14 1 0.133 1.000000e+05 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1263 - 1261 1265 - 1261 1273 - 1263 1266 - 1263 1275 - 1265 1274 - 1265 1275 - 1266 1273 - 1273 1277 - 1273 1282 - 1275 1278 - 1277 1283 - 1277 1284 - 1278 1282 -[ moleculetype ] -; Name nrexcl -BNZ 3 - -[ atoms ] -; number sb_type resnum resname name cgnr - 1 CG_BNZ_1 1 BNZ CG 1 - 2 CD1_BNZ_1 1 BNZ CD1 1 - 3 CD2_BNZ_1 1 BNZ CD2 1 - 4 CE1_BNZ_1 1 BNZ CE1 1 - 5 CE2_BNZ_1 1 BNZ CE2 1 - 6 CZ_BNZ_1 1 BNZ CZ 1 - -[ bonds ] - ; ai aj funct req k - 1 2 1 0.139 9.300000e+04 - 1 3 1 0.139 9.300000e+04 - 2 4 1 0.139 9.300000e+04 - 3 5 1 0.139 9.300000e+04 - 4 6 1 0.139 9.300000e+04 - 5 6 1 0.139 9.300000e+04 - -[ angles ] - ; ai aj ak funct theteq k - 2 1 3 1 120.0 4.200300e+02 - 1 2 4 1 120.0 4.200300e+02 - 1 3 5 1 120.0 4.200300e+02 - 2 4 6 1 120.0 4.200300e+02 - 3 5 6 1 120.0 4.200300e+02 - 4 6 5 1 120.0 4.200300e+02 - -[ dihedrals ] - ; ai aj ak al funct phase phi_k per - 2 1 6 5 1 180.0 41.8 2 - -[ dihedrals ] - ; ai aj ak al funct psi_eq psi_k - 1 2 4 6 2 0.0 167.42309 - 1 3 5 6 2 0.0 167.42309 - 2 1 3 5 2 0.0 167.42309 - 2 4 6 5 2 0.0 167.42309 - 3 1 2 4 2 0.0 167.42309 - 3 5 6 4 2 0.0 167.42309 - -[ exclusions ] -; The following parameters where not parametrized on multi-eGO. -; If this is not expected, check the reference topology. - -; Include Position restraint file -#ifdef POSRES -#include "posre.itp" -#endif - -[ system ] -lyso-bnz_ref - -[ molecules ] -; Compound #mols -Lyso 1 -BNZ 1 diff --git a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.53/ffnonbonded.itp b/test/test_outputs/lyso-bnz_ref_production_e0.34_0.53/ffnonbonded.itp index 0f44a34b..1e1670d9 100644 --- a/test/test_outputs/lyso-bnz_ref_production_e0.34_0.53/ffnonbonded.itp +++ b/test/test_outputs/lyso-bnz_ref_production_e0.34_0.53/ffnonbonded.itp @@ -1312,18 +1312,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_1 CA_Lyso_2 1 0.000000e+00 7.529901e-06 ; 0.374167 -7.529901e-06 9.999774e-01 9.999300e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 10 CG_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 11 N_Lyso_1 CB_Lyso_2 1 2.412976e-03 1.708539e-05 ; 0.438206 8.519635e-02 4.570259e-01 8.870688e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1 11 - CG_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 12 N_Lyso_1 CG_Lyso_2 1 0.000000e+00 8.687560e-06 ; 0.378653 -8.687560e-06 6.079100e-03 2.090781e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1 12 - N_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.536274e-07 ; 0.289987 -3.536274e-07 1.083360e-03 2.545701e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 13 - CG_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 1 14 + N_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.327066e-07 ; 0.288517 -3.327066e-07 1.083360e-03 2.545701e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 13 N_Lyso_1 ND2_Lyso_2 1 0.000000e+00 3.447163e-06 ; 0.350581 -3.447163e-06 6.831400e-02 3.135916e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1 14 CG_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 15 + N_Lyso_1 C_Lyso_2 1 0.000000e+00 1.718224e-06 ; 0.330819 -1.718224e-06 0.000000e+00 3.584380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1 15 + N_Lyso_1 O_Lyso_2 1 0.000000e+00 5.161234e-07 ; 0.299270 -5.161234e-07 0.000000e+00 2.359700e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 16 CG_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 17 + N_Lyso_1 N_Lyso_3 1 0.000000e+00 2.764357e-07 ; 0.284097 -2.764357e-07 0.000000e+00 5.905212e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1 17 CG_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 18 + N_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.423853e-06 ; 0.340441 -2.423853e-06 0.000000e+00 7.403062e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 18 CG_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 19 + N_Lyso_1 CB_Lyso_3 1 0.000000e+00 3.737538e-06 ; 0.352952 -3.737538e-06 0.000000e+00 1.424481e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 19 CG_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 20 + N_Lyso_1 CG1_Lyso_3 1 0.000000e+00 4.364163e-06 ; 0.357540 -4.364163e-06 0.000000e+00 1.844769e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1 20 CG_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 21 + N_Lyso_1 CG2_Lyso_3 1 0.000000e+00 2.899561e-06 ; 0.345563 -2.899561e-06 0.000000e+00 9.560470e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1 21 CG_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 22 + N_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.498228e-06 ; 0.351011 -3.498228e-06 0.000000e+00 1.048123e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1 22 CG_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 26 CG_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 27 CG_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 28 @@ -1350,7 +1356,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 44 CG_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 54 CG_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 55 - CG_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 59 CG_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 61 CG_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 62 CG_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 63 @@ -1374,7 +1379,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 87 CG_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 89 CG_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 90 - CG_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 92 CG_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 95 CG_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 96 CG_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 97 @@ -1398,7 +1402,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 115 CG_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 116 CG_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 117 - CG_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 118 CG_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 120 CG_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 121 CG_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 122 @@ -1429,8 +1432,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 148 CG_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 149 CG_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 150 - CG_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 151 - CG_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 152 CG_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 155 CG_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 156 CG_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 157 @@ -1469,7 +1470,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 191 CG_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 192 CG_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 193 - CG_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 194 CG_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 195 CG_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 196 CG_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 197 @@ -1486,7 +1486,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 213 CG_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 214 CG_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 215 - CG_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 220 CG_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 222 CG_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 237 CG_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 238 @@ -1494,11 +1493,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 240 CG_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 241 CG_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 242 - CG_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 248 CG_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 254 CG_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 255 CG_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 1 256 - CG_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 259 CG_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 260 CG_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 261 CG_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 262 @@ -1570,7 +1567,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 341 CG_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 1 342 CG_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 343 - CG_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 344 CG_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 345 CG_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 346 CG_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 347 @@ -1665,7 +1661,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 457 CG_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 458 CG_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 459 - CG_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 460 CG_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 463 CG_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 464 CG_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 465 @@ -1931,7 +1926,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 738 CG_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 739 CG_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 740 - CG_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 741 CG_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 742 CG_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 743 CG_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 744 @@ -1951,7 +1945,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 759 CG_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 760 CG_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 761 - CG_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 763 CG_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 764 CG_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 765 CG_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 766 @@ -2148,7 +2141,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 986 CG_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 987 CG_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 988 - CG_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 991 CG_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 992 CG_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 993 CG_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 994 @@ -2220,7 +2212,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1075 CG_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1076 CG_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 1 1078 - CG_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1082 CG_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1084 CG_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 1085 CG_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1088 @@ -2307,7 +2298,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1190 CG_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 1191 CG_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 1192 - CG_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1200 CG_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 1202 CG_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1203 CG_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 1204 @@ -2339,7 +2329,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 N_Lyso_158 1 1.970787e-03 8.763437e-06 ; 0.405514 1.108014e-01 8.950000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 1236 CG_BNZ_1 CA_Lyso_158 1 1.561324e-03 3.930940e-06 ; 0.368837 1.550349e-01 1.877000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1237 CG_BNZ_1 CB_Lyso_158 1 6.910207e-04 7.516247e-07 ; 0.320690 1.588258e-01 2.000000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1238 - N_Lyso_1 CB_Lyso_158 1 0.000000e+00 3.820438e-06 ; 0.353598 -3.820438e-06 8.778450e-04 2.718450e-04 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1238 CG_BNZ_1 CG_Lyso_158 1 1.520810e-03 3.676275e-06 ; 0.366344 1.572831e-01 1.949000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1239 N_Lyso_1 CG_Lyso_158 1 1.975237e-03 7.895374e-06 ; 0.398375 1.235395e-01 2.000500e-03 2.499200e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 1 1239 CG_BNZ_1 CD1_Lyso_158 1 9.832253e-04 1.401747e-06 ; 0.335482 1.724155e-01 2.511000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1240 @@ -2382,7 +2371,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_162 1 1.214656e-03 5.233713e-06 ; 0.403391 7.047523e-02 2.086000e-03 6.410000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1276 CG_BNZ_1 CB_Lyso_162 1 8.371288e-04 1.898651e-06 ; 0.362473 9.227403e-02 2.297000e-03 4.900000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1277 CG_BNZ_1 CG_Lyso_162 1 3.361888e-04 3.425828e-07 ; 0.317222 8.247853e-02 2.984000e-03 7.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1278 - N_Lyso_1 CG_Lyso_162 1 0.000000e+00 3.920090e-06 ; 0.354357 -3.920090e-06 7.306175e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1278 CG_BNZ_1 CD_Lyso_162 1 5.522191e-04 5.331248e-07 ; 0.314379 1.429993e-01 2.740000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1279 CG_BNZ_1 CE_Lyso_162 1 3.018054e-04 1.993754e-07 ; 0.295115 1.142148e-01 2.985000e-03 4.410000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1280 N_Lyso_1 CE_Lyso_162 1 8.719227e-03 5.797430e-05 ; 0.433637 3.278388e-01 5.911565e-03 1.345552e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1280 @@ -2407,28 +2395,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.908810e-05 ; 0.404325 -1.908810e-05 9.999752e-01 9.999976e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 11 CD1_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 11 CA_Lyso_1 CG_Lyso_2 1 0.000000e+00 1.138796e-05 ; 0.387291 -1.138796e-05 9.971253e-01 7.089988e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 12 - CD1_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 12 CA_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.163992e-05 ; 0.387998 -1.163992e-05 5.288276e-01 3.914959e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 13 CA_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.098280e-05 ; 0.386123 -1.098280e-05 6.254509e-01 3.947207e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 2 14 - CD1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 14 CA_Lyso_1 C_Lyso_2 1 0.000000e+00 2.545496e-05 ; 0.414140 -2.545496e-05 9.999994e-01 9.999995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 15 CD1_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 15 CA_Lyso_1 O_Lyso_2 1 0.000000e+00 8.693094e-06 ; 0.378673 -8.693094e-06 9.853905e-01 6.916675e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 16 - CA_Lyso_1 N_Lyso_3 1 0.000000e+00 1.336210e-05 ; 0.392485 -1.336210e-05 1.637000e-05 4.659342e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 17 + CA_Lyso_1 N_Lyso_3 1 0.000000e+00 8.177914e-06 ; 0.376750 -8.177914e-06 1.637000e-05 4.659342e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 17 CD1_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 17 - CA_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.230979e-04 ; 0.472267 -1.230979e-04 3.855000e-06 4.427394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 18 + CA_Lyso_1 CA_Lyso_3 1 0.000000e+00 6.374303e-05 ; 0.447064 -6.374303e-05 3.855000e-06 4.427394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 18 CD1_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 18 + CA_Lyso_1 CB_Lyso_3 1 0.000000e+00 5.708607e-05 ; 0.442973 -5.708607e-05 0.000000e+00 2.103485e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 19 CD1_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 19 + CA_Lyso_1 CG1_Lyso_3 1 0.000000e+00 3.072300e-05 ; 0.420683 -3.072300e-05 0.000000e+00 1.795429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 20 CD1_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 20 + CA_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.901064e-05 ; 0.404188 -1.901064e-05 0.000000e+00 8.121500e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 21 CD1_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 21 + CA_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.780745e-05 ; 0.401991 -1.780745e-05 0.000000e+00 6.533169e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 22 CD1_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 22 + CA_Lyso_1 C_Lyso_3 1 0.000000e+00 6.402923e-06 ; 0.369146 -6.402923e-06 0.000000e+00 2.321458e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 23 + CA_Lyso_1 O_Lyso_3 1 0.000000e+00 2.757965e-06 ; 0.344125 -2.757965e-06 0.000000e+00 3.476685e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 24 + CA_Lyso_1 N_Lyso_4 1 0.000000e+00 8.258834e-06 ; 0.377060 -8.258834e-06 0.000000e+00 2.600977e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 25 + CA_Lyso_1 CA_Lyso_4 1 0.000000e+00 2.353305e-05 ; 0.411440 -2.353305e-05 0.000000e+00 7.362392e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 26 CD1_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 26 + CA_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.439128e-05 ; 0.394919 -1.439128e-05 0.000000e+00 7.139382e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 27 CD1_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 27 CD1_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 28 + CA_Lyso_1 CD1_Lyso_4 1 0.000000e+00 1.454037e-05 ; 0.395259 -1.454037e-05 0.000000e+00 3.038613e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 29 CD1_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 29 + CA_Lyso_1 CD2_Lyso_4 1 0.000000e+00 1.454037e-05 ; 0.395259 -1.454037e-05 0.000000e+00 3.038613e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 30 CD1_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 30 + CA_Lyso_1 CE1_Lyso_4 1 0.000000e+00 5.729596e-06 ; 0.365744 -5.729596e-06 0.000000e+00 6.833797e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 31 CD1_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 31 + CA_Lyso_1 CE2_Lyso_4 1 0.000000e+00 5.729596e-06 ; 0.365744 -5.729596e-06 0.000000e+00 6.833797e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 32 CD1_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 32 + CA_Lyso_1 CZ_Lyso_4 1 0.000000e+00 1.028265e-05 ; 0.384010 -1.028265e-05 0.000000e+00 6.866810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 33 CD1_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 33 CD1_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 34 CD1_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 35 @@ -2445,15 +2445,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 OE1_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 41 CA_Lyso_1 OE2_Lyso_5 1 4.409291e-04 1.723772e-07 ; 0.270407 2.819666e-01 3.273532e-01 8.618575e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 2 42 CD1_BNZ_1 OE2_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 42 - CA_Lyso_1 C_Lyso_5 1 0.000000e+00 1.338812e-05 ; 0.392548 -1.338812e-05 1.217382e-03 2.433250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 43 CD1_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 43 CD1_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 44 - CA_Lyso_1 N_Lyso_6 1 0.000000e+00 9.509088e-06 ; 0.381515 -9.509088e-06 2.711150e-04 7.340000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 45 - CA_Lyso_1 CB_Lyso_6 1 0.000000e+00 3.566032e-05 ; 0.425940 -3.566032e-05 6.532400e-04 1.838450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 47 - CA_Lyso_1 CG_Lyso_6 1 0.000000e+00 4.390881e-05 ; 0.433390 -4.390881e-05 1.197775e-04 4.183275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 48 + CA_Lyso_1 CE_Lyso_6 1 0.000000e+00 2.403478e-05 ; 0.412164 -2.403478e-05 0.000000e+00 1.563740e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 50 CD1_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 54 CD1_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 55 - CD1_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 59 CD1_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 61 CD1_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 62 CD1_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 63 @@ -2477,7 +2473,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 87 CD1_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 89 CD1_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 90 - CD1_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 92 CD1_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 95 CD1_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 96 CD1_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 97 @@ -2501,7 +2496,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 115 CD1_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 116 CD1_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 117 - CD1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 118 CD1_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 120 CD1_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 121 CD1_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 122 @@ -2532,8 +2526,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 148 CD1_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 149 CD1_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 150 - CD1_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 151 - CD1_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 152 CD1_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 155 CD1_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 156 CD1_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 157 @@ -2572,7 +2564,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 191 CD1_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 192 CD1_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 193 - CD1_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 194 CD1_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 195 CD1_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 196 CD1_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 197 @@ -2589,7 +2580,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 213 CD1_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 214 CD1_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 215 - CD1_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 220 CD1_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 222 CD1_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 237 CD1_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 238 @@ -2597,11 +2587,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 240 CD1_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 241 CD1_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 242 - CD1_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 248 CD1_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 254 CD1_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 255 CD1_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 2 256 - CD1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 259 CD1_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 260 CD1_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 261 CD1_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 262 @@ -2673,7 +2661,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 341 CD1_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 342 CD1_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 343 - CD1_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 344 CD1_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 345 CD1_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 346 CD1_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 347 @@ -2768,7 +2755,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 457 CD1_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 458 CD1_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 459 - CD1_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 460 CD1_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 463 CD1_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 464 CD1_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 465 @@ -3034,7 +3020,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 738 CD1_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 739 CD1_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 740 - CD1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 741 CD1_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 742 CD1_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 743 CD1_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 744 @@ -3054,7 +3039,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 759 CD1_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 760 CD1_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 761 - CD1_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 763 CD1_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 764 CD1_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 765 CD1_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 766 @@ -3251,7 +3235,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 986 CD1_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 987 CD1_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 988 - CD1_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 991 CD1_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 992 CD1_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 993 CD1_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 994 @@ -3323,7 +3306,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1075 CD1_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1076 CD1_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 2 1078 - CD1_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1082 CD1_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1084 CD1_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 1085 CD1_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 1088 @@ -3410,7 +3392,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 1190 CD1_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 1191 CD1_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 1192 - CD1_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1200 CD1_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 1202 CD1_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 1203 CD1_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 1204 @@ -3485,7 +3466,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE1_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1269 CD1_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1270 CD1_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1273 - CA_Lyso_1 O_Lyso_161 1 0.000000e+00 4.194015e-06 ; 0.356357 -4.194015e-06 1.072060e-03 3.718700e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 2 1274 CD1_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 1274 CD1_BNZ_1 N_Lyso_162 1 6.476389e-04 9.857948e-07 ; 0.339163 1.063701e-01 8.310000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 1275 CA_Lyso_1 CA_Lyso_162 1 2.198426e-02 5.773926e-04 ; 0.545205 2.092631e-01 2.945907e-03 7.499775e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 2 1276 @@ -3500,11 +3480,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE_Lyso_162 1 3.018054e-04 1.993754e-07 ; 0.295115 1.142148e-01 2.985000e-03 4.410000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 1280 CA_Lyso_1 NZ_Lyso_162 1 1.720108e-02 1.406691e-04 ; 0.448856 5.258388e-01 3.099925e-02 2.886195e-03 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 2 1281 CD1_BNZ_1 NZ_Lyso_162 1 8.029724e-04 1.867675e-06 ; 0.363999 8.630578e-02 2.244000e-03 5.290000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 1281 - CA_Lyso_1 C_Lyso_162 1 0.000000e+00 1.441517e-05 ; 0.394974 -1.441517e-05 5.645550e-04 5.001950e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 2 1282 CD1_BNZ_1 C_Lyso_162 1 0.000000e+00 8.238593e-07 ; 0.311163 -8.238593e-07 4.970000e-04 1.250000e-03 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1282 - CA_Lyso_1 O1_Lyso_162 1 0.000000e+00 3.509377e-06 ; 0.351104 -3.509377e-06 8.514850e-04 5.346300e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 2 1283 CD1_BNZ_1 O1_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 1283 - CA_Lyso_1 O2_Lyso_162 1 0.000000e+00 3.509377e-06 ; 0.351104 -3.509377e-06 8.514850e-04 5.346300e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 2 1284 CD1_BNZ_1 O2_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 1284 CB_Lyso_1 CD2_BNZ_1 1 7.808489e-04 1.319350e-06 ; 0.345116 1.155351e-01 1.730000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 3 CB_Lyso_1 CE1_BNZ_1 1 7.808489e-04 1.319350e-06 ; 0.345116 1.155351e-01 1.730000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 4 @@ -3519,28 +3496,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_2 1 9.112337e-04 1.739077e-06 ; 0.352194 1.193660e-01 1.033000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 10 CB_Lyso_1 CB_Lyso_2 1 0.000000e+00 2.894770e-05 ; 0.418602 -2.894770e-05 6.173855e-01 5.765091e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 11 CD2_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 11 - CB_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.584846e-06 ; 0.374394 -7.584846e-06 6.706750e-05 6.242222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 12 - CD2_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 12 + CB_Lyso_1 CG_Lyso_2 1 0.000000e+00 4.615301e-06 ; 0.359211 -4.615301e-06 6.706750e-05 6.242222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 12 + CB_Lyso_1 OD1_Lyso_2 1 0.000000e+00 2.651255e-06 ; 0.342995 -2.651255e-06 0.000000e+00 3.386493e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 13 CB_Lyso_1 ND2_Lyso_2 1 0.000000e+00 6.640247e-06 ; 0.370267 -6.640247e-06 3.545652e-03 3.973772e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 3 14 - CD2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 3 14 CB_Lyso_1 C_Lyso_2 1 0.000000e+00 4.521515e-05 ; 0.434451 -4.521515e-05 1.579429e-01 6.886948e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 15 CD2_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 15 CB_Lyso_1 O_Lyso_2 1 0.000000e+00 2.008998e-05 ; 0.406052 -2.008998e-05 2.292716e-02 3.060185e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 16 + CB_Lyso_1 N_Lyso_3 1 0.000000e+00 3.171532e-06 ; 0.348155 -3.171532e-06 0.000000e+00 1.142319e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 17 CD2_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 17 + CB_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.677459e-05 ; 0.415888 -2.677459e-05 0.000000e+00 1.542277e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 18 CD2_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 18 + CB_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.732084e-05 ; 0.416589 -2.732084e-05 0.000000e+00 1.136937e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 19 CD2_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 19 + CB_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.805423e-05 ; 0.402453 -1.805423e-05 0.000000e+00 1.100667e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 20 CD2_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 20 + CB_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.329515e-05 ; 0.392321 -1.329515e-05 0.000000e+00 5.532781e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 21 CD2_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 21 + CB_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.075801e-05 ; 0.385459 -1.075801e-05 0.000000e+00 6.009422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 22 CD2_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 22 + CB_Lyso_1 C_Lyso_3 1 0.000000e+00 3.751836e-06 ; 0.353064 -3.751836e-06 0.000000e+00 2.768275e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 23 + CB_Lyso_1 O_Lyso_3 1 0.000000e+00 2.949168e-06 ; 0.346052 -2.949168e-06 0.000000e+00 4.264424e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 24 + CB_Lyso_1 N_Lyso_4 1 0.000000e+00 3.942055e-06 ; 0.354522 -3.942055e-06 0.000000e+00 2.313180e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 25 + CB_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.535931e-05 ; 0.397067 -1.535931e-05 0.000000e+00 1.137863e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 26 CD2_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 26 + CB_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.485156e-05 ; 0.395957 -1.485156e-05 0.000000e+00 8.419185e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 27 CD2_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 27 + CB_Lyso_1 CG_Lyso_4 1 0.000000e+00 6.895870e-06 ; 0.371435 -6.895870e-06 0.000000e+00 2.574530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 28 CD2_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 28 + CB_Lyso_1 CD1_Lyso_4 1 0.000000e+00 7.409740e-06 ; 0.373666 -7.409740e-06 0.000000e+00 4.377402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 29 CD2_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 29 + CB_Lyso_1 CD2_Lyso_4 1 0.000000e+00 7.409740e-06 ; 0.373666 -7.409740e-06 0.000000e+00 4.377402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 30 CD2_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 30 + CB_Lyso_1 CE1_Lyso_4 1 0.000000e+00 5.121796e-06 ; 0.362342 -5.121796e-06 0.000000e+00 8.008432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 31 CD2_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 31 + CB_Lyso_1 CE2_Lyso_4 1 0.000000e+00 5.121796e-06 ; 0.362342 -5.121796e-06 0.000000e+00 8.008432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 32 CD2_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 32 + CB_Lyso_1 CZ_Lyso_4 1 0.000000e+00 5.262464e-06 ; 0.363161 -5.262464e-06 0.000000e+00 9.089677e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 33 CD2_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 33 CD2_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 34 + CB_Lyso_1 O_Lyso_4 1 0.000000e+00 2.056651e-06 ; 0.335812 -2.056651e-06 0.000000e+00 1.645957e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 35 CD2_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 35 CD2_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 36 CD2_BNZ_1 CA_Lyso_5 1 3.216564e-03 1.245285e-05 ; 0.396259 2.077091e-01 4.534000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 37 @@ -3556,10 +3550,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 OE2_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 3 42 CD2_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 43 CD2_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 44 - CB_Lyso_1 N_Lyso_6 1 0.000000e+00 5.102324e-06 ; 0.362227 -5.102324e-06 1.138250e-04 3.454000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 45 + CB_Lyso_1 CE_Lyso_6 1 0.000000e+00 1.185159e-05 ; 0.388581 -1.185159e-05 0.000000e+00 1.739657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 50 CD2_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 54 CD2_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 55 - CD2_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 59 CD2_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 61 CD2_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 62 CD2_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 63 @@ -3583,7 +3576,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 87 CD2_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 89 CD2_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 90 - CD2_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 92 CD2_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 95 CD2_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 96 CD2_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 97 @@ -3607,7 +3599,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 115 CD2_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 116 CD2_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 117 - CD2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 118 CD2_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 120 CD2_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 121 CD2_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 122 @@ -3638,8 +3629,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 148 CD2_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 149 CD2_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 150 - CD2_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 151 - CD2_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 152 CD2_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 155 CD2_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 156 CD2_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 157 @@ -3678,7 +3667,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 191 CD2_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 192 CD2_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 193 - CD2_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 194 CD2_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 195 CD2_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 196 CD2_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 197 @@ -3695,7 +3683,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 213 CD2_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 214 CD2_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 215 - CD2_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 220 CD2_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 222 CD2_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 237 CD2_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 238 @@ -3703,11 +3690,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 240 CD2_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 241 CD2_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 242 - CD2_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 248 CD2_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 254 CD2_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 255 CD2_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 3 256 - CD2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 259 CD2_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 260 CD2_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 261 CD2_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 262 @@ -3779,7 +3764,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 341 CD2_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 3 342 CD2_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 343 - CD2_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 344 CD2_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 345 CD2_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 346 CD2_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 347 @@ -3874,7 +3858,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 457 CD2_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 458 CD2_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 459 - CD2_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 460 CD2_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 463 CD2_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 464 CD2_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 465 @@ -4140,7 +4123,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 738 CD2_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 739 CD2_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 740 - CD2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 741 CD2_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 742 CD2_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 743 CD2_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 744 @@ -4160,7 +4142,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 759 CD2_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 760 CD2_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 761 - CD2_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 763 CD2_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 764 CD2_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 765 CD2_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 766 @@ -4357,7 +4338,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 986 CD2_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 987 CD2_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 988 - CD2_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 991 CD2_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 992 CD2_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 993 CD2_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 994 @@ -4429,7 +4409,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1075 CD2_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1076 CD2_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 3 1078 - CD2_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1082 CD2_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1084 CD2_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 1085 CD2_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 1088 @@ -4516,7 +4495,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 1190 CD2_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 1191 CD2_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 1192 - CD2_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1200 CD2_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 1202 CD2_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 1203 CD2_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 1204 @@ -4594,9 +4572,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CD1_Lyso_161 1 1.103540e-03 4.017103e-06 ; 0.392212 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1267 CB_Lyso_1 CD2_Lyso_161 1 1.444933e-02 1.206926e-04 ; 0.450442 4.324686e-01 8.069820e-03 9.809050e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1268 CD2_BNZ_1 CD2_Lyso_161 1 1.103540e-03 4.017103e-06 ; 0.392212 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1268 - CB_Lyso_1 CE1_Lyso_161 1 0.000000e+00 6.508169e-06 ; 0.369648 -6.508169e-06 9.506500e-04 2.500950e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1269 CD2_BNZ_1 CE1_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1269 - CB_Lyso_1 CE2_Lyso_161 1 0.000000e+00 6.508169e-06 ; 0.369648 -6.508169e-06 9.506500e-04 2.500950e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1270 CD2_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1270 CB_Lyso_1 C_Lyso_161 1 1.578586e-02 1.198074e-04 ; 0.443305 5.199872e-01 1.198019e-02 9.888925e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1273 CD2_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1273 @@ -4635,27 +4611,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_1 CA_Lyso_2 1 0.000000e+00 9.155796e-06 ; 0.380313 -9.155796e-06 9.999358e-01 7.621049e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 10 CE1_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 11 CG_Lyso_1 CB_Lyso_2 1 0.000000e+00 5.009188e-05 ; 0.438175 -5.009188e-05 2.396238e-01 7.708530e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 11 - CE1_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 12 - CE1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 4 14 - CG_Lyso_1 ND2_Lyso_2 1 0.000000e+00 9.748237e-06 ; 0.382305 -9.748237e-06 9.297000e-05 1.347271e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 4 14 + CG_Lyso_1 CG_Lyso_2 1 0.000000e+00 4.573019e-06 ; 0.358936 -4.573019e-06 0.000000e+00 1.573674e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 12 + CG_Lyso_1 OD1_Lyso_2 1 0.000000e+00 6.833014e-06 ; 0.371151 -6.833014e-06 0.000000e+00 1.108905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 13 + CG_Lyso_1 ND2_Lyso_2 1 0.000000e+00 7.096093e-06 ; 0.372322 -7.096093e-06 9.297000e-05 1.347271e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 4 14 CE1_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 15 CG_Lyso_1 C_Lyso_2 1 2.445470e-03 1.666355e-05 ; 0.435412 8.972160e-02 8.479795e-01 1.508636e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 15 CG_Lyso_1 O_Lyso_2 1 1.300207e-03 4.066776e-06 ; 0.382419 1.039237e-01 7.697106e-01 1.041934e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 16 CE1_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 17 + CG_Lyso_1 N_Lyso_3 1 0.000000e+00 2.487260e-06 ; 0.341175 -2.487260e-06 0.000000e+00 2.670270e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 4 17 CE1_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 18 - CG_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.460548e-05 ; 0.412971 -2.460548e-05 9.739025e-04 6.345529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 18 + CG_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.270078e-05 ; 0.410207 -2.270078e-05 9.739025e-04 6.345529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 18 CE1_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 19 + CG_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.386741e-05 ; 0.411924 -2.386741e-05 0.000000e+00 4.951217e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 19 CE1_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 20 + CG_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.581341e-05 ; 0.398033 -1.581341e-05 0.000000e+00 5.325356e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 20 CE1_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 21 + CG_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.102016e-05 ; 0.386233 -1.102016e-05 0.000000e+00 3.002977e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 4 21 CE1_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 22 + CG_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.066732e-05 ; 0.385187 -1.066732e-05 0.000000e+00 3.365287e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 4 22 + CG_Lyso_1 C_Lyso_3 1 0.000000e+00 2.692298e-06 ; 0.343434 -2.692298e-06 0.000000e+00 6.947952e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 23 + CG_Lyso_1 O_Lyso_3 1 0.000000e+00 3.302020e-06 ; 0.349327 -3.302020e-06 0.000000e+00 1.453510e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 24 CE1_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 26 + CG_Lyso_1 CA_Lyso_4 1 0.000000e+00 3.744995e-05 ; 0.427682 -3.744995e-05 0.000000e+00 4.592230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 26 CE1_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 27 + CG_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.806429e-05 ; 0.402471 -1.806429e-05 0.000000e+00 4.383347e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 27 CE1_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 28 CE1_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 29 + CG_Lyso_1 CD1_Lyso_4 1 0.000000e+00 7.048375e-06 ; 0.372112 -7.048375e-06 0.000000e+00 3.013772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 29 CE1_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 30 + CG_Lyso_1 CD2_Lyso_4 1 0.000000e+00 7.048375e-06 ; 0.372112 -7.048375e-06 0.000000e+00 3.013772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 30 CE1_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 31 + CG_Lyso_1 CE1_Lyso_4 1 0.000000e+00 4.299672e-06 ; 0.357097 -4.299672e-06 0.000000e+00 6.267715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 31 CE1_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 32 + CG_Lyso_1 CE2_Lyso_4 1 0.000000e+00 4.299672e-06 ; 0.357097 -4.299672e-06 0.000000e+00 6.267715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 32 CE1_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 33 + CG_Lyso_1 CZ_Lyso_4 1 0.000000e+00 4.355613e-06 ; 0.357482 -4.355613e-06 0.000000e+00 7.318315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 33 CE1_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 34 CE1_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 35 CE1_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 36 @@ -4674,15 +4664,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 43 CG_Lyso_1 C_Lyso_5 1 4.850056e-03 3.858424e-05 ; 0.446797 1.524136e-01 2.706109e-02 2.491250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 43 CE1_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 44 - CG_Lyso_1 O_Lyso_5 1 0.000000e+00 2.773198e-06 ; 0.344283 -2.773198e-06 1.232425e-04 1.112200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 44 CG_Lyso_1 N_Lyso_6 1 4.513047e-03 2.332117e-05 ; 0.415796 2.183380e-01 9.622189e-02 2.582750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 4 45 CG_Lyso_1 CA_Lyso_6 1 1.693068e-02 2.365485e-04 ; 0.490766 3.029483e-01 4.901854e-01 2.083600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 46 CG_Lyso_1 CB_Lyso_6 1 9.992997e-03 9.060334e-05 ; 0.456641 2.755417e-01 2.892836e-01 3.651125e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 47 CG_Lyso_1 CG_Lyso_6 1 9.396894e-03 1.130284e-04 ; 0.478667 1.953085e-01 6.177564e-02 5.733475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 48 - CG_Lyso_1 SD_Lyso_6 1 0.000000e+00 7.486384e-06 ; 0.373987 -7.486384e-06 5.247125e-04 7.368325e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 4 49 CE1_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 54 CE1_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 55 - CE1_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 59 CE1_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 61 CE1_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 62 CE1_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 63 @@ -4707,7 +4694,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 87 CE1_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 89 CE1_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 90 - CE1_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 92 CE1_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 95 CE1_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 96 CE1_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 97 @@ -4731,7 +4717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 115 CE1_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 116 CE1_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 117 - CE1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 118 CE1_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 120 CE1_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 121 CE1_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 122 @@ -4762,8 +4747,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 148 CE1_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 149 CE1_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 150 - CE1_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 151 - CE1_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 152 CE1_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 155 CE1_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 156 CE1_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 157 @@ -4802,7 +4785,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 191 CE1_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 192 CE1_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 193 - CE1_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 194 CE1_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 195 CE1_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 196 CE1_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 197 @@ -4819,7 +4801,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 213 CE1_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 214 CE1_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 215 - CE1_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 220 CE1_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 222 CE1_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 237 CE1_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 238 @@ -4827,11 +4808,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 240 CE1_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 241 CE1_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 242 - CE1_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 248 CE1_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 254 CE1_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 255 CE1_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 4 256 - CE1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 259 CE1_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 260 CE1_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 261 CE1_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 262 @@ -4903,7 +4882,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 341 CE1_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 4 342 CE1_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 343 - CE1_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 344 CE1_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 345 CE1_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 346 CE1_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 347 @@ -4998,7 +4976,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 457 CE1_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 458 CE1_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 459 - CE1_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 460 CE1_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 463 CE1_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 464 CE1_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 465 @@ -5264,7 +5241,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 738 CE1_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 739 CE1_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 740 - CE1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 741 CE1_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 742 CE1_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 743 CE1_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 744 @@ -5284,7 +5260,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 759 CE1_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 760 CE1_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 761 - CE1_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 763 CE1_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 764 CE1_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 765 CE1_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 766 @@ -5481,7 +5456,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 986 CE1_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 987 CE1_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 988 - CE1_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 991 CE1_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 992 CE1_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 993 CE1_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 994 @@ -5553,7 +5527,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1075 CE1_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1076 CE1_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 4 1078 - CE1_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1082 CE1_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1084 CE1_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 1085 CE1_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 1088 @@ -5640,7 +5613,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1190 CE1_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 1191 CE1_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 1192 - CE1_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1200 CE1_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 1202 CE1_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1203 CE1_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 1204 @@ -5697,7 +5669,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_1 O_Lyso_158 1 1.013013e-02 3.671163e-05 ; 0.391921 6.988220e-01 2.686023e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 4 1249 CE1_BNZ_1 N_Lyso_159 1 4.042737e-04 2.891173e-07 ; 0.299043 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 1250 CE1_BNZ_1 CA_Lyso_159 1 3.562383e-04 3.844298e-07 ; 0.320267 8.252855e-02 1.991000e-03 5.000000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1251 - CG_Lyso_1 CA_Lyso_159 1 0.000000e+00 3.815221e-05 ; 0.428345 -3.815221e-05 2.971175e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 4 1251 CE1_BNZ_1 CB_Lyso_159 1 1.399552e-03 2.679347e-06 ; 0.352376 1.827633e-01 2.986000e-03 3.700000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 1252 CE1_BNZ_1 CG_Lyso_159 1 9.425784e-04 2.081754e-06 ; 0.360871 1.066954e-01 1.492000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1253 CE1_BNZ_1 OD1_Lyso_159 1 3.992661e-04 4.738939e-07 ; 0.325389 8.409765e-02 1.022000e-03 2.500000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 4 1254 @@ -5724,7 +5695,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1270 CG_Lyso_1 CE2_Lyso_161 1 1.510728e-02 7.855289e-05 ; 0.416226 7.263575e-01 3.041581e-02 2.501175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1270 CG_Lyso_1 CZ_Lyso_161 1 1.520469e-02 1.075853e-04 ; 0.438156 5.372077e-01 1.294877e-02 2.500975e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1271 - CG_Lyso_1 OH_Lyso_161 1 0.000000e+00 4.417188e-06 ; 0.357900 -4.417188e-06 2.151500e-05 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 4 1272 CE1_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1273 CG_Lyso_1 C_Lyso_161 1 1.971091e-02 9.697792e-05 ; 0.412409 1.001568e+00 1.053686e-01 5.650850e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1273 CE1_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 1274 @@ -5761,29 +5731,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_1 CA_Lyso_2 1 3.409308e-03 1.868046e-05 ; 0.419875 1.555553e-01 9.871476e-01 4.947787e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 10 CE2_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 11 SD_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.728273e-05 ; 0.400991 -1.728273e-05 7.473095e-03 6.365302e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 11 - CE2_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 12 SD_Lyso_1 CG_Lyso_2 1 0.000000e+00 2.678137e-06 ; 0.343283 -2.678137e-06 2.363600e-03 2.467940e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 12 - SD_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.050990e-06 ; 0.317541 -1.050990e-06 7.083950e-04 3.435152e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 13 - CE2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 14 + SD_Lyso_1 OD1_Lyso_2 1 0.000000e+00 9.591062e-07 ; 0.315129 -9.591062e-07 7.083950e-04 3.435152e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 13 SD_Lyso_1 ND2_Lyso_2 1 0.000000e+00 2.715019e-06 ; 0.343675 -2.715019e-06 3.519132e-03 4.035832e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 5 14 CE2_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 15 SD_Lyso_1 C_Lyso_2 1 4.222746e-03 1.988250e-05 ; 0.409398 2.242121e-01 6.214305e-01 8.311092e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 15 SD_Lyso_1 O_Lyso_2 1 1.140995e-03 1.529674e-06 ; 0.332062 2.127691e-01 8.939194e-01 1.490022e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 16 CE2_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 17 + SD_Lyso_1 N_Lyso_3 1 0.000000e+00 1.624180e-06 ; 0.329271 -1.624180e-06 0.000000e+00 2.022670e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 5 17 CE2_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 18 - SD_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.034588e-05 ; 0.384206 -1.034588e-05 1.206225e-04 7.705827e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 18 + SD_Lyso_1 CA_Lyso_3 1 0.000000e+00 5.279682e-06 ; 0.363260 -5.279682e-06 1.206225e-04 7.705827e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 18 CE2_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 19 + SD_Lyso_1 CB_Lyso_3 1 0.000000e+00 7.730225e-06 ; 0.374987 -7.730225e-06 0.000000e+00 1.335933e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 19 CE2_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 20 + SD_Lyso_1 CG1_Lyso_3 1 0.000000e+00 5.535681e-06 ; 0.364696 -5.535681e-06 0.000000e+00 1.933989e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 20 CE2_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 21 + SD_Lyso_1 CG2_Lyso_3 1 0.000000e+00 3.579494e-06 ; 0.351683 -3.579494e-06 0.000000e+00 1.207067e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 21 CE2_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 22 + SD_Lyso_1 CD_Lyso_3 1 0.000000e+00 4.128521e-06 ; 0.355890 -4.128521e-06 0.000000e+00 1.801173e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 22 + SD_Lyso_1 C_Lyso_3 1 0.000000e+00 2.744801e-06 ; 0.343987 -2.744801e-06 0.000000e+00 1.772492e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 23 + SD_Lyso_1 O_Lyso_3 1 0.000000e+00 9.453751e-07 ; 0.314751 -9.453751e-07 0.000000e+00 6.079090e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 24 CE2_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 26 + SD_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.475957e-05 ; 0.395752 -1.475957e-05 0.000000e+00 2.854422e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 26 CE2_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 27 + SD_Lyso_1 CB_Lyso_4 1 0.000000e+00 6.960206e-06 ; 0.371722 -6.960206e-06 0.000000e+00 2.327010e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 27 CE2_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 28 CE2_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 29 + SD_Lyso_1 CD1_Lyso_4 1 0.000000e+00 2.857518e-06 ; 0.345143 -2.857518e-06 0.000000e+00 2.338625e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 29 CE2_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 30 + SD_Lyso_1 CD2_Lyso_4 1 0.000000e+00 2.857518e-06 ; 0.345143 -2.857518e-06 0.000000e+00 2.338625e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 30 CE2_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 31 + SD_Lyso_1 CE1_Lyso_4 1 0.000000e+00 3.191917e-06 ; 0.348341 -3.191917e-06 0.000000e+00 5.322112e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 31 CE2_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 32 + SD_Lyso_1 CE2_Lyso_4 1 0.000000e+00 3.191917e-06 ; 0.348341 -3.191917e-06 0.000000e+00 5.322112e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 32 CE2_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 33 + SD_Lyso_1 CZ_Lyso_4 1 0.000000e+00 2.070773e-06 ; 0.336004 -2.070773e-06 0.000000e+00 6.616980e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 33 CE2_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 34 CE2_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 35 CE2_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 36 @@ -5807,12 +5789,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_1 CA_Lyso_6 1 4.887806e-03 1.776664e-05 ; 0.392117 3.361728e-01 9.290018e-01 4.068950e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 46 SD_Lyso_1 CB_Lyso_6 1 4.992692e-03 2.019863e-05 ; 0.399176 3.085231e-01 5.456933e-01 6.297450e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 47 SD_Lyso_1 CG_Lyso_6 1 3.290492e-03 1.230142e-05 ; 0.393957 2.200426e-01 9.943035e-02 6.240925e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 48 - SD_Lyso_1 SD_Lyso_6 1 0.000000e+00 3.114891e-06 ; 0.347632 -3.114891e-06 5.635800e-04 8.851500e-04 0.005541 0.001441 2.724050e-06 0.498466 True md_ensemble 5 49 - SD_Lyso_1 CE_Lyso_6 1 0.000000e+00 5.241832e-06 ; 0.363042 -5.241832e-06 1.113085e-03 1.919292e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 50 - SD_Lyso_1 C_Lyso_6 1 0.000000e+00 3.105594e-06 ; 0.347546 -3.105594e-06 4.823525e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 51 + SD_Lyso_1 CE_Lyso_6 1 0.000000e+00 5.050922e-06 ; 0.361921 -5.050922e-06 1.113085e-03 1.919292e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 50 CE2_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 54 CE2_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 55 - CE2_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 59 CE2_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 61 CE2_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 62 CE2_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 63 @@ -5838,7 +5817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 87 CE2_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 89 CE2_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 90 - CE2_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 92 CE2_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 95 CE2_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 96 CE2_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 97 @@ -5862,7 +5840,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 115 CE2_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 116 CE2_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 117 - CE2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 118 CE2_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 120 CE2_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 121 CE2_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 122 @@ -5893,8 +5870,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 148 CE2_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 149 CE2_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 150 - CE2_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 151 - CE2_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 152 CE2_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 155 CE2_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 156 CE2_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 157 @@ -5933,7 +5908,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 191 CE2_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 192 CE2_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 193 - CE2_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 194 CE2_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 195 CE2_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 196 CE2_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 197 @@ -5950,7 +5924,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 213 CE2_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 214 CE2_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 215 - CE2_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 220 CE2_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 222 CE2_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 237 CE2_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 238 @@ -5958,11 +5931,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 240 CE2_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 241 CE2_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 242 - CE2_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 248 CE2_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 254 CE2_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 255 CE2_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 5 256 - CE2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 259 CE2_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 260 CE2_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 261 CE2_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 262 @@ -6034,7 +6005,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 341 CE2_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 342 CE2_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 343 - CE2_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 344 CE2_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 345 CE2_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 346 CE2_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 347 @@ -6129,7 +6099,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 457 CE2_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 458 CE2_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 459 - CE2_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 460 CE2_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 463 CE2_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 464 CE2_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 465 @@ -6384,6 +6353,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 N_Lyso_93 1 6.766710e-04 6.421677e-07 ; 0.313481 1.782571e-01 2.769000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 724 CE2_BNZ_1 CA_Lyso_93 1 3.125596e-03 8.532761e-06 ; 0.373846 2.862306e-01 5.752100e-02 4.770000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 725 CE2_BNZ_1 CB_Lyso_93 1 1.160357e-03 1.336994e-06 ; 0.323785 2.517643e-01 2.261700e-02 3.340000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 726 + SD_Lyso_1 CB_Lyso_93 1 0.000000e+00 3.063837e-06 ; 0.347154 -3.063837e-06 0.000000e+00 2.080292e-03 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 5 726 CE2_BNZ_1 C_Lyso_93 1 3.341033e-03 8.820839e-06 ; 0.371768 3.163674e-01 2.796300e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 727 CE2_BNZ_1 O_Lyso_93 1 1.082759e-03 8.457561e-07 ; 0.303472 3.465442e-01 4.634600e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 728 CE2_BNZ_1 N_Lyso_94 1 6.784048e-04 9.818306e-07 ; 0.336324 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 729 @@ -6395,7 +6365,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 738 CE2_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 739 CE2_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 740 - CE2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 741 CE2_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 742 CE2_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 743 CE2_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 744 @@ -6415,7 +6384,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 759 CE2_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 760 CE2_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 761 - CE2_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 763 CE2_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 764 CE2_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 765 CE2_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 766 @@ -6612,7 +6580,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 986 CE2_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 987 CE2_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 988 - CE2_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 991 CE2_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 992 CE2_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 993 CE2_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 994 @@ -6684,7 +6651,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1075 CE2_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1076 CE2_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 5 1078 - CE2_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1082 CE2_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1084 CE2_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1085 CE2_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 1088 @@ -6771,7 +6737,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1190 CE2_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 1191 CE2_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 1192 - CE2_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1200 CE2_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 1202 CE2_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1203 CE2_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 1204 @@ -6823,9 +6788,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CH2_Lyso_158 1 6.141343e-04 8.130152e-07 ; 0.331364 1.159760e-01 9.760000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1247 SD_Lyso_1 CH2_Lyso_158 1 1.553038e-02 7.996892e-05 ; 0.415550 7.540202e-01 1.539783e-01 5.117205e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1247 CE2_BNZ_1 C_Lyso_158 1 4.398371e-04 3.421243e-07 ; 0.303260 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1248 - SD_Lyso_1 C_Lyso_158 1 0.000000e+00 3.424551e-06 ; 0.350389 -3.424551e-06 1.638250e-04 0.000000e+00 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1248 CE2_BNZ_1 O_Lyso_158 1 2.977507e-04 1.875143e-07 ; 0.292772 1.181983e-01 1.013000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1249 - SD_Lyso_1 O_Lyso_158 1 0.000000e+00 9.194226e-07 ; 0.314022 -9.194226e-07 6.400325e-04 0.000000e+00 0.001571 0.001145 8.466732e-07 0.452214 True md_ensemble 5 1249 CE2_BNZ_1 N_Lyso_159 1 4.042737e-04 2.891173e-07 ; 0.299043 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 1250 CE2_BNZ_1 CA_Lyso_159 1 3.562383e-04 3.844298e-07 ; 0.320267 8.252855e-02 1.991000e-03 5.000000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1251 CE2_BNZ_1 CB_Lyso_159 1 1.399552e-03 2.679347e-06 ; 0.352376 1.827633e-01 2.986000e-03 3.700000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 1252 @@ -6854,7 +6817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1270 SD_Lyso_1 CE2_Lyso_161 1 3.976793e-03 7.207323e-06 ; 0.349173 5.485699e-01 1.363034e-02 5.978700e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1270 SD_Lyso_1 CZ_Lyso_161 1 9.730265e-03 4.145413e-05 ; 0.402631 5.709808e-01 1.508163e-02 2.492700e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1271 - SD_Lyso_1 OH_Lyso_161 1 0.000000e+00 1.179293e-06 ; 0.320604 -1.179293e-06 1.080292e-03 0.000000e+00 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 5 1272 CE2_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1273 SD_Lyso_1 C_Lyso_161 1 1.458391e-02 6.854278e-05 ; 0.409274 7.757585e-01 5.790450e-02 1.744467e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1273 CE2_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1274 @@ -6874,11 +6836,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 NZ_Lyso_162 1 8.029724e-04 1.867675e-06 ; 0.363999 8.630578e-02 2.244000e-03 5.290000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 1281 SD_Lyso_1 NZ_Lyso_162 1 2.064116e-03 1.781785e-06 ; 0.308570 5.977956e-01 1.258764e-01 8.468980e-03 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 5 1281 CE2_BNZ_1 C_Lyso_162 1 0.000000e+00 8.238593e-07 ; 0.311163 -8.238593e-07 4.970000e-04 1.250000e-03 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1282 - SD_Lyso_1 C_Lyso_162 1 0.000000e+00 4.016830e-07 ; 0.293083 -4.016830e-07 1.037530e-03 2.362567e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1282 + SD_Lyso_1 C_Lyso_162 1 0.000000e+00 3.628649e-07 ; 0.290611 -3.628649e-07 1.037530e-03 2.362567e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1282 CE2_BNZ_1 O1_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 5 1283 - SD_Lyso_1 O1_Lyso_162 1 0.000000e+00 1.740773e-07 ; 0.273356 -1.740773e-07 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1283 + SD_Lyso_1 O1_Lyso_162 1 0.000000e+00 8.155690e-08 ; 0.256619 -8.155690e-08 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1283 CE2_BNZ_1 O2_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 5 1284 - SD_Lyso_1 O2_Lyso_162 1 0.000000e+00 1.740773e-07 ; 0.273356 -1.740773e-07 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1284 + SD_Lyso_1 O2_Lyso_162 1 0.000000e+00 8.155690e-08 ; 0.256619 -8.155690e-08 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1284 CE_Lyso_1 CZ_BNZ_1 1 3.959518e-04 5.171557e-07 ; 0.330621 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 6 CE_Lyso_1 C_Lyso_1 1 1.499917e-03 7.991632e-06 ; 0.417921 7.037837e-02 7.502064e-01 1.936559e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 7 CZ_BNZ_1 C_Lyso_1 1 1.390237e-03 6.385614e-06 ; 0.407711 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 7 @@ -6887,10 +6849,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_1 N_Lyso_2 1 1.469248e-03 3.920440e-06 ; 0.372426 1.376561e-01 6.852880e-01 4.847132e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 6 9 CE_Lyso_1 CA_Lyso_2 1 4.610205e-03 3.951568e-05 ; 0.452385 1.344656e-01 6.299459e-01 4.737818e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 10 CZ_BNZ_1 CA_Lyso_2 1 9.112337e-04 1.739077e-06 ; 0.352194 1.193660e-01 1.033000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 10 - CE_Lyso_1 CB_Lyso_2 1 0.000000e+00 5.014264e-06 ; 0.361702 -5.014264e-06 1.178507e-03 7.929287e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 11 + CE_Lyso_1 CB_Lyso_2 1 0.000000e+00 4.660333e-06 ; 0.359502 -4.660333e-06 1.178507e-03 7.929287e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 11 CZ_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 11 - CZ_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 12 - CZ_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 6 14 + CE_Lyso_1 CG_Lyso_2 1 0.000000e+00 5.659390e-06 ; 0.365368 -5.659390e-06 0.000000e+00 5.244690e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 12 + CE_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.807524e-06 ; 0.332218 -1.807524e-06 0.000000e+00 5.395960e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 13 + CE_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.265973e-05 ; 0.390723 -1.265973e-05 0.000000e+00 7.325820e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 6 14 CE_Lyso_1 C_Lyso_2 1 3.271190e-03 1.463259e-05 ; 0.405916 1.828229e-01 4.897505e-01 1.452544e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 15 CZ_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 15 CE_Lyso_1 O_Lyso_2 1 6.629923e-04 6.672662e-07 ; 0.316567 1.646865e-01 6.255308e-01 2.630077e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 16 @@ -6898,17 +6861,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 17 CE_Lyso_1 CA_Lyso_3 1 5.404016e-03 9.978947e-05 ; 0.514116 7.316250e-02 1.017161e-01 2.488701e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 18 CZ_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 18 + CE_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.076916e-05 ; 0.407179 -2.076916e-05 0.000000e+00 3.163934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 19 CZ_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 19 + CE_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.532128e-05 ; 0.396985 -1.532128e-05 0.000000e+00 3.498749e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 20 CZ_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 20 + CE_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.056442e-05 ; 0.384876 -1.056442e-05 0.000000e+00 2.202224e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 21 CZ_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 21 + CE_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.340750e-05 ; 0.392596 -1.340750e-05 0.000000e+00 3.261766e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 22 CZ_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 22 + CE_Lyso_1 C_Lyso_3 1 0.000000e+00 5.643906e-06 ; 0.365285 -5.643906e-06 0.000000e+00 5.133467e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 23 + CE_Lyso_1 O_Lyso_3 1 0.000000e+00 3.554203e-06 ; 0.351476 -3.554203e-06 0.000000e+00 1.066052e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 24 + CE_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.103890e-05 ; 0.386287 -1.103890e-05 0.000000e+00 6.258660e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 26 CZ_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 26 + CE_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.379367e-05 ; 0.393526 -1.379367e-05 0.000000e+00 5.241790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 27 CZ_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 27 + CE_Lyso_1 CG_Lyso_4 1 0.000000e+00 5.108380e-06 ; 0.362263 -5.108380e-06 0.000000e+00 2.445960e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 28 CZ_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 28 + CE_Lyso_1 CD1_Lyso_4 1 0.000000e+00 5.624180e-06 ; 0.365178 -5.624180e-06 0.000000e+00 4.995182e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 29 CZ_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 29 + CE_Lyso_1 CD2_Lyso_4 1 0.000000e+00 5.624180e-06 ; 0.365178 -5.624180e-06 0.000000e+00 4.995182e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 30 CZ_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 30 + CE_Lyso_1 CE1_Lyso_4 1 0.000000e+00 6.144290e-06 ; 0.367880 -6.144290e-06 0.000000e+00 9.957980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 31 CZ_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 31 + CE_Lyso_1 CE2_Lyso_4 1 0.000000e+00 6.144290e-06 ; 0.367880 -6.144290e-06 0.000000e+00 9.957980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 32 CZ_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 32 + CE_Lyso_1 CZ_Lyso_4 1 0.000000e+00 7.524896e-06 ; 0.374147 -7.524896e-06 0.000000e+00 1.182414e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 33 CZ_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 33 CZ_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 34 CZ_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 35 @@ -6937,17 +6914,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_1 SD_Lyso_6 1 5.449247e-03 4.217076e-05 ; 0.444746 1.760361e-01 4.833195e-02 1.633450e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 6 49 CE_Lyso_1 CE_Lyso_6 1 2.262702e-03 1.664671e-05 ; 0.441012 7.688933e-02 1.456416e-02 3.316832e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 50 CE_Lyso_1 C_Lyso_6 1 8.318001e-03 6.452720e-05 ; 0.444926 2.680619e-01 2.505045e-01 7.584500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 51 - CE_Lyso_1 O_Lyso_6 1 0.000000e+00 2.615921e-06 ; 0.342612 -2.615921e-06 1.142750e-05 8.263250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 52 CZ_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 54 CZ_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 55 - CZ_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 59 CZ_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 61 CZ_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 62 CZ_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 63 CZ_BNZ_1 CG_Lyso_8 1 2.375532e-03 5.034541e-06 ; 0.358399 2.802219e-01 1.526700e-02 5.500000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 64 CZ_BNZ_1 CD_Lyso_8 1 1.453304e-03 2.114840e-06 ; 0.336631 2.496752e-01 1.634700e-02 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 65 CZ_BNZ_1 NE_Lyso_8 1 1.024311e-03 1.236545e-06 ; 0.326309 2.121259e-01 4.882000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 66 - CE_Lyso_1 CZ_Lyso_8 1 0.000000e+00 4.763878e-06 ; 0.360161 -4.763878e-06 1.367497e-03 5.128125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 67 CZ_BNZ_1 CZ_Lyso_8 1 1.088474e-03 1.298580e-06 ; 0.325668 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 67 CZ_BNZ_1 NH1_Lyso_8 1 2.185150e-04 1.095942e-07 ; 0.281871 1.089218e-01 4.646000e-03 7.500000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 68 CZ_BNZ_1 NH2_Lyso_8 1 2.185150e-04 1.095942e-07 ; 0.281871 1.089218e-01 4.646000e-03 7.500000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 69 @@ -6968,7 +6942,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 87 CZ_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 89 CZ_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 90 - CZ_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 92 CZ_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 95 CZ_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 96 CZ_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 97 @@ -6992,7 +6965,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 115 CZ_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 116 CZ_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 117 - CZ_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 118 CZ_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 120 CZ_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 121 CZ_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 122 @@ -7023,8 +6995,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 148 CZ_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 149 CZ_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 150 - CZ_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 151 - CZ_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 152 CZ_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 155 CZ_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 156 CZ_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 157 @@ -7063,7 +7033,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 191 CZ_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 192 CZ_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 193 - CZ_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 194 CZ_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 195 CZ_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 196 CZ_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 197 @@ -7080,7 +7049,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 213 CZ_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 214 CZ_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 215 - CZ_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 220 CZ_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 222 CZ_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 237 CZ_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 238 @@ -7088,11 +7056,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 240 CZ_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 241 CZ_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 242 - CZ_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 248 CZ_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 254 CZ_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 255 CZ_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 6 256 - CZ_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 259 CZ_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 260 CZ_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 261 CZ_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 262 @@ -7164,7 +7130,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 341 CZ_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 6 342 CZ_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 343 - CZ_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 344 CZ_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 345 CZ_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 346 CZ_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 347 @@ -7259,7 +7224,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 457 CZ_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 458 CZ_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 459 - CZ_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 460 CZ_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 463 CZ_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 464 CZ_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 465 @@ -7512,20 +7476,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 OD2_Lyso_92 1 2.695043e-04 2.395895e-07 ; 0.310087 7.578853e-02 4.980000e-04 3.000000e-06 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 6 721 CZ_BNZ_1 C_Lyso_92 1 1.106927e-03 1.678266e-06 ; 0.338941 1.825228e-01 2.974000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 722 CZ_BNZ_1 N_Lyso_93 1 6.766710e-04 6.421677e-07 ; 0.313481 1.782571e-01 2.769000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 724 + CE_Lyso_1 CA_Lyso_93 1 0.000000e+00 3.970944e-06 ; 0.354738 -3.970944e-06 0.000000e+00 2.416020e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 725 CZ_BNZ_1 CA_Lyso_93 1 3.125596e-03 8.532761e-06 ; 0.373846 2.862306e-01 5.752100e-02 4.770000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 725 + CE_Lyso_1 CB_Lyso_93 1 0.000000e+00 2.644929e-06 ; 0.342927 -2.644929e-06 0.000000e+00 4.168432e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 726 CZ_BNZ_1 CB_Lyso_93 1 1.160357e-03 1.336994e-06 ; 0.323785 2.517643e-01 2.261700e-02 3.340000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 726 + CE_Lyso_1 C_Lyso_93 1 0.000000e+00 4.785889e-06 ; 0.360299 -4.785889e-06 0.000000e+00 1.247697e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 6 727 CZ_BNZ_1 C_Lyso_93 1 3.341033e-03 8.820839e-06 ; 0.371768 3.163674e-01 2.796300e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 727 CZ_BNZ_1 O_Lyso_93 1 1.082759e-03 8.457561e-07 ; 0.303472 3.465442e-01 4.634600e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 728 CZ_BNZ_1 N_Lyso_94 1 6.784048e-04 9.818306e-07 ; 0.336324 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 729 + CE_Lyso_1 CA_Lyso_94 1 0.000000e+00 2.391268e-05 ; 0.411989 -2.391268e-05 0.000000e+00 1.203830e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 730 CZ_BNZ_1 CA_Lyso_94 1 1.928105e-03 6.348878e-06 ; 0.385710 1.463876e-01 1.624000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 730 CZ_BNZ_1 CB_Lyso_94 1 1.993175e-03 8.513249e-06 ; 0.402802 1.166636e-01 1.763000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 731 + CE_Lyso_1 CG1_Lyso_94 1 0.000000e+00 1.077550e-06 ; 0.318202 -1.077550e-06 0.000000e+00 1.727807e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 732 CZ_BNZ_1 CG1_Lyso_94 1 4.803173e-04 4.203405e-07 ; 0.309275 1.372130e-01 2.487000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 732 + CE_Lyso_1 CG2_Lyso_94 1 0.000000e+00 1.077550e-06 ; 0.318202 -1.077550e-06 0.000000e+00 1.727807e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 733 CZ_BNZ_1 CG2_Lyso_94 1 4.803173e-04 4.203405e-07 ; 0.309275 1.372130e-01 2.487000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 733 CZ_BNZ_1 CA_Lyso_95 1 8.454573e-03 5.388864e-05 ; 0.430594 3.316088e-01 3.609200e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 737 CZ_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 738 CZ_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 739 CZ_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 740 - CZ_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 741 CZ_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 742 CZ_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 743 CZ_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 744 @@ -7543,9 +7512,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 O_Lyso_96 1 1.430392e-03 1.577358e-06 ; 0.321425 3.242797e-01 3.192400e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 757 CZ_BNZ_1 N_Lyso_97 1 1.653478e-03 1.849292e-06 ; 0.322182 3.695994e-01 6.818000e-02 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 758 CZ_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 759 + CE_Lyso_1 CB_Lyso_97 1 0.000000e+00 8.992285e-07 ; 0.313441 -8.992285e-07 0.000000e+00 2.093395e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 760 CZ_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 760 CZ_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 761 - CZ_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 763 CZ_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 764 CZ_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 765 CZ_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 766 @@ -7742,7 +7711,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 986 CZ_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 987 CZ_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 988 - CZ_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 991 CZ_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 992 CZ_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 993 CZ_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 994 @@ -7814,7 +7782,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1075 CZ_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1076 CZ_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 6 1078 - CZ_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1082 CZ_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1084 CZ_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 1085 CZ_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 1088 @@ -7901,7 +7868,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1190 CZ_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 1191 CZ_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1192 - CZ_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1200 CZ_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 1202 CZ_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1203 CZ_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1204 @@ -7969,7 +7935,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_160 1 1.335221e-03 2.289297e-06 ; 0.345959 1.946904e-01 3.646000e-03 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1260 CZ_BNZ_1 C_Lyso_160 1 7.295821e-04 9.432172e-07 ; 0.330057 1.410837e-01 1.486000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1261 CZ_BNZ_1 O_Lyso_160 1 3.450573e-04 2.105633e-07 ; 0.291238 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 1262 - CE_Lyso_1 N_Lyso_161 1 0.000000e+00 3.316012e-06 ; 0.349450 -3.316012e-06 2.782425e-04 2.917750e-05 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 6 1263 CZ_BNZ_1 N_Lyso_161 1 6.853063e-04 1.551652e-06 ; 0.362369 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 1263 CE_Lyso_1 CA_Lyso_161 1 2.725159e-02 1.928667e-04 ; 0.438172 9.626458e-01 9.425079e-01 1.221239e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 1264 CZ_BNZ_1 CA_Lyso_161 1 1.394194e-03 3.265705e-06 ; 0.364426 1.488022e-01 1.691000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1264 @@ -8015,7 +7980,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_1 ND2_Lyso_2 1 0.000000e+00 6.497651e-06 ; 0.369598 -6.497651e-06 7.274175e-01 5.430158e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 7 14 C_Lyso_1 O_Lyso_2 1 0.000000e+00 6.033828e-06 ; 0.367324 -6.033828e-06 9.999852e-01 9.060668e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 7 16 C_Lyso_1 N_Lyso_3 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.085891e-01 9.488338e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 7 17 - C_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.520322e-05 ; 0.396730 -1.520322e-05 1.216287e-03 7.677370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 18 + C_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.486516e-05 ; 0.395987 -1.486516e-05 1.216287e-03 7.677370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 18 + C_Lyso_1 CB_Lyso_3 1 0.000000e+00 1.215449e-05 ; 0.389399 -1.215449e-05 0.000000e+00 2.906282e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 19 + C_Lyso_1 CG1_Lyso_3 1 0.000000e+00 6.372057e-06 ; 0.368997 -6.372057e-06 0.000000e+00 2.166008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 20 + C_Lyso_1 CG2_Lyso_3 1 0.000000e+00 3.959154e-06 ; 0.354650 -3.959154e-06 0.000000e+00 1.019983e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 7 21 + C_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.452104e-06 ; 0.350623 -3.452104e-06 0.000000e+00 5.222799e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 7 22 + C_Lyso_1 C_Lyso_3 1 0.000000e+00 1.434845e-06 ; 0.325887 -1.434845e-06 0.000000e+00 3.274208e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 23 + C_Lyso_1 O_Lyso_3 1 0.000000e+00 5.307057e-07 ; 0.299965 -5.307057e-07 0.000000e+00 2.915882e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 7 24 + C_Lyso_1 N_Lyso_4 1 0.000000e+00 1.662130e-06 ; 0.329905 -1.662130e-06 0.000000e+00 2.810162e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 7 25 + C_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.512301e-05 ; 0.396555 -1.512301e-05 0.000000e+00 4.069245e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 26 + C_Lyso_1 CB_Lyso_4 1 0.000000e+00 7.149659e-06 ; 0.372555 -7.149659e-06 0.000000e+00 3.346152e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 27 + C_Lyso_1 CE1_Lyso_4 1 0.000000e+00 2.861082e-06 ; 0.345179 -2.861082e-06 0.000000e+00 2.790420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 31 + C_Lyso_1 CE2_Lyso_4 1 0.000000e+00 2.861082e-06 ; 0.345179 -2.861082e-06 0.000000e+00 2.790420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 32 + C_Lyso_1 CZ_Lyso_4 1 0.000000e+00 2.858282e-06 ; 0.345151 -2.858282e-06 0.000000e+00 2.770815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 33 C_Lyso_1 CA_Lyso_5 1 5.622601e-03 8.682595e-05 ; 0.499021 9.102589e-02 8.304822e-03 2.504250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 37 C_Lyso_1 CB_Lyso_5 1 9.044752e-03 6.548714e-05 ; 0.439838 3.123039e-01 5.868731e-01 3.208250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 38 C_Lyso_1 CG_Lyso_5 1 8.718486e-03 7.425012e-05 ; 0.451900 2.559322e-01 1.983572e-01 5.306375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 39 @@ -8039,10 +8016,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.491038e-05 ; 0.396087 -1.491038e-05 1.148629e-01 2.290175e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 8 14 O_Lyso_1 C_Lyso_2 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.883058e-01 9.830972e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 15 O_Lyso_1 O_Lyso_2 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.691505e-01 8.844200e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 16 - O_Lyso_1 N_Lyso_3 1 0.000000e+00 1.847109e-06 ; 0.332819 -1.847109e-06 6.615375e-04 6.190477e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 17 - O_Lyso_1 CA_Lyso_3 1 0.000000e+00 6.073658e-06 ; 0.367526 -6.073658e-06 1.772475e-04 4.640110e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 18 - O_Lyso_1 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 24 - O_Lyso_1 O_Lyso_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 35 + O_Lyso_1 N_Lyso_3 1 0.000000e+00 1.790004e-06 ; 0.331949 -1.790004e-06 6.615375e-04 6.190477e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 17 + O_Lyso_1 CA_Lyso_3 1 0.000000e+00 4.743354e-06 ; 0.360031 -4.743354e-06 1.772475e-04 4.640110e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 18 + O_Lyso_1 CB_Lyso_3 1 0.000000e+00 4.449003e-06 ; 0.358114 -4.449003e-06 0.000000e+00 2.607030e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 19 + O_Lyso_1 CG1_Lyso_3 1 0.000000e+00 4.184347e-06 ; 0.356289 -4.184347e-06 0.000000e+00 2.224642e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 8 20 + O_Lyso_1 CG2_Lyso_3 1 0.000000e+00 2.902086e-06 ; 0.345588 -2.902086e-06 0.000000e+00 1.162604e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 8 21 + O_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.025643e-06 ; 0.346791 -3.025643e-06 0.000000e+00 8.337247e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 8 22 + O_Lyso_1 C_Lyso_3 1 0.000000e+00 4.090570e-07 ; 0.293527 -4.090570e-07 0.000000e+00 1.660268e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 23 + O_Lyso_1 O_Lyso_3 1 0.000000e+00 5.990986e-06 ; 0.367106 -5.990986e-06 0.000000e+00 6.223773e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 24 + O_Lyso_1 N_Lyso_4 1 0.000000e+00 5.297259e-07 ; 0.299919 -5.297259e-07 0.000000e+00 2.840452e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 25 + O_Lyso_1 CA_Lyso_4 1 0.000000e+00 4.933382e-06 ; 0.361212 -4.933382e-06 0.000000e+00 4.922027e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 26 + O_Lyso_1 CB_Lyso_4 1 0.000000e+00 2.384943e-06 ; 0.339982 -2.384943e-06 0.000000e+00 4.777437e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 8 27 + O_Lyso_1 CD1_Lyso_4 1 0.000000e+00 9.096574e-07 ; 0.313742 -9.096574e-07 0.000000e+00 2.772275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 29 + O_Lyso_1 CD2_Lyso_4 1 0.000000e+00 9.096574e-07 ; 0.313742 -9.096574e-07 0.000000e+00 2.772275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 30 + O_Lyso_1 CE1_Lyso_4 1 0.000000e+00 9.904800e-07 ; 0.315976 -9.904800e-07 0.000000e+00 5.254630e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 31 + O_Lyso_1 CE2_Lyso_4 1 0.000000e+00 9.904800e-07 ; 0.315976 -9.904800e-07 0.000000e+00 5.254630e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 32 + O_Lyso_1 CZ_Lyso_4 1 0.000000e+00 9.901592e-07 ; 0.315967 -9.901592e-07 0.000000e+00 5.241312e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 33 + O_Lyso_1 O_Lyso_4 1 0.000000e+00 3.504342e-06 ; 0.351062 -3.504342e-06 0.000000e+00 4.328152e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 35 O_Lyso_1 OE1_Lyso_5 1 3.152501e-03 1.250185e-05 ; 0.397850 1.987359e-01 6.838115e-02 1.493160e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 8 41 O_Lyso_1 OE2_Lyso_5 1 3.152501e-03 1.250185e-05 ; 0.397850 1.987359e-01 6.838115e-02 1.493160e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 8 42 O_Lyso_1 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 44 @@ -8245,7 +8235,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_1 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1224 O_Lyso_1 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1228 O_Lyso_1 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1235 - O_Lyso_1 CB_Lyso_158 1 0.000000e+00 2.075162e-06 ; 0.336063 -2.075162e-06 9.377475e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 8 1238 O_Lyso_1 CG_Lyso_158 1 1.029994e-02 2.971324e-05 ; 0.377299 8.926059e-01 6.442685e-02 2.066975e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1239 O_Lyso_1 CD1_Lyso_158 1 9.150933e-03 1.597940e-05 ; 0.347016 1.310118e+00 4.243196e-01 7.871575e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1240 O_Lyso_1 CD2_Lyso_158 1 1.090224e-02 2.526550e-05 ; 0.363777 1.176098e+00 2.316952e-01 1.802750e-05 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1241 @@ -8266,6 +8255,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_2 OD1_Lyso_2 1 0.000000e+00 1.109835e-06 ; 0.318986 -1.109835e-06 9.955433e-01 7.616356e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 9 13 N_Lyso_2 ND2_Lyso_2 1 0.000000e+00 4.610161e-06 ; 0.359178 -4.610161e-06 9.985049e-01 8.998926e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 9 14 N_Lyso_2 CA_Lyso_3 1 0.000000e+00 2.577938e-05 ; 0.414578 -2.577938e-05 9.999751e-01 9.999472e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 18 + N_Lyso_2 CB_Lyso_3 1 0.000000e+00 7.090877e-06 ; 0.372299 -7.090877e-06 0.000000e+00 3.357593e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 19 + N_Lyso_2 CG1_Lyso_3 1 0.000000e+00 3.201827e-06 ; 0.348431 -3.201827e-06 0.000000e+00 1.808824e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 20 + N_Lyso_2 CG2_Lyso_3 1 0.000000e+00 1.861870e-06 ; 0.333040 -1.861870e-06 0.000000e+00 6.479204e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 9 21 + N_Lyso_2 CD_Lyso_3 1 0.000000e+00 1.559413e-06 ; 0.328156 -1.559413e-06 0.000000e+00 1.687208e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 9 22 + N_Lyso_2 C_Lyso_3 1 0.000000e+00 8.920869e-07 ; 0.313233 -8.920869e-07 0.000000e+00 4.763778e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 23 + N_Lyso_2 O_Lyso_3 1 0.000000e+00 2.348912e-07 ; 0.280267 -2.348912e-07 0.000000e+00 2.095998e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 9 24 + N_Lyso_2 N_Lyso_4 1 0.000000e+00 9.874915e-07 ; 0.315896 -9.874915e-07 0.000000e+00 3.333065e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 25 + N_Lyso_2 CA_Lyso_4 1 0.000000e+00 7.781693e-06 ; 0.375194 -7.781693e-06 0.000000e+00 1.722510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 26 + N_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.631555e-06 ; 0.329395 -1.631555e-06 0.000000e+00 2.461090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 31 + N_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.631555e-06 ; 0.329395 -1.631555e-06 0.000000e+00 2.461090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 32 + N_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.591174e-06 ; 0.328708 -1.591174e-06 0.000000e+00 2.065620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 33 N_Lyso_2 N_Lyso_5 1 1.333035e-03 5.322233e-06 ; 0.398299 8.346978e-02 7.180987e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 36 N_Lyso_2 CA_Lyso_5 1 1.116321e-02 9.416759e-05 ; 0.451182 3.308391e-01 8.383840e-01 1.528250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 37 N_Lyso_2 CB_Lyso_5 1 3.438048e-03 8.708661e-06 ; 0.369210 3.393224e-01 9.870466e-01 2.131900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 38 @@ -8273,11 +8273,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_2 CD_Lyso_5 1 2.190114e-03 4.722042e-06 ; 0.359427 2.539473e-01 1.909239e-01 4.527150e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 40 N_Lyso_2 OE1_Lyso_5 1 2.679851e-04 8.087154e-08 ; 0.258989 2.220065e-01 1.032599e-01 3.316150e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 9 41 N_Lyso_2 OE2_Lyso_5 1 2.679851e-04 8.087154e-08 ; 0.258989 2.220065e-01 1.032599e-01 3.316150e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 9 42 - N_Lyso_2 N_Lyso_6 1 0.000000e+00 1.107961e-06 ; 0.318941 -1.107961e-06 2.531325e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 45 - N_Lyso_2 CA_Lyso_6 1 0.000000e+00 9.158189e-06 ; 0.380321 -9.158189e-06 3.670925e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 46 - N_Lyso_2 CB_Lyso_6 1 0.000000e+00 3.686526e-06 ; 0.352548 -3.686526e-06 1.414350e-03 2.201500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 47 - N_Lyso_2 CG_Lyso_6 1 0.000000e+00 4.473826e-06 ; 0.358281 -4.473826e-06 3.483575e-04 7.108000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 48 - N_Lyso_2 CG_Lyso_158 1 0.000000e+00 1.611733e-06 ; 0.329059 -1.611733e-06 7.192975e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1239 N_Lyso_2 CD1_Lyso_158 1 5.302276e-03 2.742630e-05 ; 0.415864 2.562699e-01 3.642390e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1240 N_Lyso_2 CD2_Lyso_158 1 1.522782e-02 6.003596e-05 ; 0.397462 9.656155e-01 8.958157e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1241 N_Lyso_2 NE1_Lyso_158 1 1.345081e-02 4.392453e-05 ; 0.385176 1.029745e+00 1.196628e-01 0.000000e+00 0.001571 0.001145 1.148258e-06 0.463843 True md_ensemble 9 1242 @@ -8295,12 +8290,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_2 N_Lyso_4 1 0.000000e+00 4.329360e-06 ; 0.357302 -4.329360e-06 1.000000e+00 5.111739e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 25 CA_Lyso_2 CA_Lyso_4 1 0.000000e+00 2.749720e-05 ; 0.416812 -2.749720e-05 9.999989e-01 4.963111e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 26 CA_Lyso_2 CB_Lyso_4 1 7.348020e-03 1.477348e-04 ; 0.521457 9.136881e-02 8.009073e-01 1.380434e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 27 - CA_Lyso_2 CG_Lyso_4 1 0.000000e+00 1.041342e-05 ; 0.384414 -1.041342e-05 1.896400e-04 2.284616e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 28 + CA_Lyso_2 CG_Lyso_4 1 0.000000e+00 6.367913e-06 ; 0.368977 -6.367913e-06 1.896400e-04 2.284616e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 28 CA_Lyso_2 CD1_Lyso_4 1 0.000000e+00 7.119387e-06 ; 0.372423 -7.119387e-06 5.181280e-03 6.619538e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 29 CA_Lyso_2 CD2_Lyso_4 1 0.000000e+00 7.119387e-06 ; 0.372423 -7.119387e-06 5.181280e-03 6.619538e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 30 - CA_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.451581e-05 ; 0.395203 -1.451581e-05 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 31 - CA_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.451581e-05 ; 0.395203 -1.451581e-05 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 32 + CA_Lyso_2 CE1_Lyso_4 1 0.000000e+00 9.976175e-06 ; 0.383043 -9.976175e-06 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 31 + CA_Lyso_2 CE2_Lyso_4 1 0.000000e+00 9.976175e-06 ; 0.383043 -9.976175e-06 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 32 + CA_Lyso_2 CZ_Lyso_4 1 0.000000e+00 8.757036e-06 ; 0.378904 -8.757036e-06 0.000000e+00 4.718109e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 33 CA_Lyso_2 C_Lyso_4 1 7.832491e-03 1.162929e-04 ; 0.495765 1.318823e-01 3.722888e-01 2.942680e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 34 + CA_Lyso_2 O_Lyso_4 1 0.000000e+00 2.612900e-06 ; 0.342579 -2.612900e-06 0.000000e+00 3.444459e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 10 35 CA_Lyso_2 N_Lyso_5 1 7.371722e-03 4.705436e-05 ; 0.430697 2.887208e-01 9.993101e-01 3.862500e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 36 CA_Lyso_2 CA_Lyso_5 1 1.106183e-02 1.413764e-04 ; 0.483532 2.163801e-01 9.999980e-01 1.554951e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 37 CA_Lyso_2 CB_Lyso_5 1 6.281749e-03 4.319661e-05 ; 0.436075 2.283765e-01 9.997596e-01 1.234125e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 38 @@ -8309,11 +8306,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_2 OE1_Lyso_5 1 1.985506e-03 5.546893e-06 ; 0.375287 1.776776e-01 7.665945e-02 2.510262e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 10 41 CA_Lyso_2 OE2_Lyso_5 1 1.985506e-03 5.546893e-06 ; 0.375287 1.776776e-01 7.665945e-02 2.510262e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 10 42 CA_Lyso_2 C_Lyso_5 1 1.249319e-02 1.936543e-04 ; 0.499335 2.014927e-01 6.958222e-02 8.156850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 43 + CA_Lyso_2 O_Lyso_5 1 0.000000e+00 4.362806e-06 ; 0.357531 -4.362806e-06 0.000000e+00 2.003632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 10 44 CA_Lyso_2 N_Lyso_6 1 1.320599e-02 1.328073e-04 ; 0.464596 3.282918e-01 7.982793e-01 4.557250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 45 CA_Lyso_2 CA_Lyso_6 1 3.640570e-02 9.842708e-04 ; 0.547845 3.366387e-01 9.373674e-01 8.128575e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 46 CA_Lyso_2 CB_Lyso_6 1 2.156426e-02 3.448305e-04 ; 0.501932 3.371348e-01 9.463586e-01 6.659550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 47 CA_Lyso_2 CG_Lyso_6 1 5.054142e-03 6.266546e-05 ; 0.481094 1.019076e-01 1.023926e-02 1.031070e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 48 - CA_Lyso_2 CE_Lyso_6 1 0.000000e+00 3.009520e-05 ; 0.419960 -3.009520e-05 5.474350e-04 3.157072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 10 50 + CA_Lyso_2 CE_Lyso_6 1 0.000000e+00 2.658388e-05 ; 0.415641 -2.658388e-05 5.474350e-04 3.157072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 10 50 CA_Lyso_2 CA_Lyso_97 1 1.405570e-02 4.639017e-04 ; 0.566364 1.064680e-01 1.852107e-03 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 10 759 CA_Lyso_2 CB_Lyso_97 1 7.014178e-02 1.157646e-03 ; 0.504584 1.062473e+00 1.387167e-01 1.672825e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 10 760 CA_Lyso_2 CG_Lyso_158 1 2.682748e-02 3.931398e-04 ; 0.494684 4.576704e-01 9.042272e-03 6.200000e-07 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 10 1239 @@ -8331,6 +8329,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CG2_Lyso_3 1 2.807440e-03 2.163557e-05 ; 0.444436 9.107365e-02 4.122034e-01 7.145154e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 21 CB_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.415011e-06 ; 0.364027 -5.415011e-06 5.403137e-03 3.470880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 22 CB_Lyso_2 C_Lyso_3 1 0.000000e+00 6.064957e-06 ; 0.367482 -6.064957e-06 9.994075e-01 6.604086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 23 + CB_Lyso_2 O_Lyso_3 1 0.000000e+00 1.964448e-06 ; 0.334531 -1.964448e-06 0.000000e+00 2.724022e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 24 CB_Lyso_2 N_Lyso_4 1 1.698663e-03 6.251874e-06 ; 0.392932 1.153837e-01 9.991348e-01 1.084840e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 11 25 CB_Lyso_2 CA_Lyso_4 1 4.511912e-03 5.359104e-05 ; 0.477663 9.496619e-02 9.994344e-01 1.607402e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 26 CB_Lyso_2 CB_Lyso_4 1 5.194467e-03 5.508580e-05 ; 0.468723 1.224566e-01 9.316188e-01 8.828188e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 27 @@ -8339,8 +8338,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CD2_Lyso_4 1 0.000000e+00 1.765560e-05 ; 0.401705 -1.765560e-05 2.672348e-02 5.405091e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 30 CB_Lyso_2 CE1_Lyso_4 1 0.000000e+00 8.820451e-06 ; 0.379132 -8.820451e-06 4.579825e-03 6.893100e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 31 CB_Lyso_2 CE2_Lyso_4 1 0.000000e+00 8.820451e-06 ; 0.379132 -8.820451e-06 4.579825e-03 6.893100e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 32 - CB_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.149977e-05 ; 0.387606 -1.149977e-05 1.280000e-05 6.358770e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 33 + CB_Lyso_2 CZ_Lyso_4 1 0.000000e+00 6.926760e-06 ; 0.371573 -6.926760e-06 1.280000e-05 6.358770e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 33 CB_Lyso_2 C_Lyso_4 1 0.000000e+00 2.926869e-06 ; 0.345833 -2.926869e-06 4.034645e-03 3.247455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 34 + CB_Lyso_2 O_Lyso_4 1 0.000000e+00 3.942673e-06 ; 0.354527 -3.942673e-06 0.000000e+00 4.127779e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 35 CB_Lyso_2 N_Lyso_5 1 6.990085e-03 4.969439e-05 ; 0.438501 2.458088e-01 6.570644e-01 5.799497e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 11 36 CB_Lyso_2 CA_Lyso_5 1 1.440518e-02 2.700022e-04 ; 0.515396 1.921365e-01 9.144132e-01 2.267060e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 37 CB_Lyso_2 CB_Lyso_5 1 8.703302e-03 9.091009e-05 ; 0.467543 2.083033e-01 9.131056e-01 1.658580e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 38 @@ -8348,10 +8348,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CD_Lyso_5 1 3.601809e-03 2.436717e-05 ; 0.434891 1.330995e-01 1.214762e-01 9.379567e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 40 CB_Lyso_2 OE1_Lyso_5 1 1.349975e-03 3.829911e-06 ; 0.376251 1.189604e-01 5.249690e-02 5.320895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 41 CB_Lyso_2 OE2_Lyso_5 1 1.349975e-03 3.829911e-06 ; 0.376251 1.189604e-01 5.249690e-02 5.320895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 42 - CB_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.884179e-05 ; 0.418474 -2.884179e-05 4.920000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 496 - CB_Lyso_2 CD_Lyso_64 1 0.000000e+00 7.472168e-06 ; 0.373927 -7.472168e-06 4.446700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 497 - CB_Lyso_2 OE1_Lyso_64 1 0.000000e+00 1.661427e-06 ; 0.329893 -1.661427e-06 1.278730e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 498 - CB_Lyso_2 OE2_Lyso_64 1 0.000000e+00 1.661427e-06 ; 0.329893 -1.661427e-06 1.278730e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 499 + CB_Lyso_2 C_Lyso_5 1 0.000000e+00 6.582950e-06 ; 0.370000 -6.582950e-06 0.000000e+00 1.863477e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 43 + CB_Lyso_2 O_Lyso_5 1 0.000000e+00 2.217033e-06 ; 0.337920 -2.217033e-06 0.000000e+00 2.770132e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 44 + CB_Lyso_2 CA_Lyso_6 1 0.000000e+00 3.273083e-05 ; 0.422909 -3.273083e-05 0.000000e+00 1.739985e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 46 + CB_Lyso_2 CB_Lyso_6 1 0.000000e+00 1.576552e-05 ; 0.397932 -1.576552e-05 0.000000e+00 1.654780e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 47 + CB_Lyso_2 CG_Lyso_6 1 0.000000e+00 1.716386e-05 ; 0.400760 -1.716386e-05 0.000000e+00 2.992890e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 48 + CB_Lyso_2 SD_Lyso_6 1 0.000000e+00 6.843535e-06 ; 0.371199 -6.843535e-06 0.000000e+00 2.068617e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 11 49 + CB_Lyso_2 CE_Lyso_6 1 0.000000e+00 1.374405e-05 ; 0.393408 -1.374405e-05 0.000000e+00 5.096120e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 50 + CB_Lyso_2 CG_Lyso_7 1 0.000000e+00 3.209747e-05 ; 0.422220 -3.209747e-05 0.000000e+00 1.527490e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 56 CB_Lyso_2 NE1_Lyso_158 1 5.057797e-03 3.983996e-05 ; 0.446060 1.605255e-01 2.364057e-03 0.000000e+00 0.001571 0.001145 4.822483e-06 0.522766 True md_ensemble 11 1242 CB_Lyso_2 CE2_Lyso_158 1 1.986316e-02 2.027436e-04 ; 0.465747 4.865076e-01 1.029958e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 11 1243 CB_Lyso_2 CZ2_Lyso_158 1 3.956195e-02 3.093820e-04 ; 0.445522 1.264737e+00 3.457121e-01 1.617700e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 11 1245 @@ -8363,8 +8367,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CB_Lyso_3 1 0.000000e+00 2.201312e-05 ; 0.409157 -2.201312e-05 3.415998e-01 9.705851e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 19 CG_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.470238e-06 ; 0.358257 -4.470238e-06 1.950715e-03 4.278699e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 20 CG_Lyso_2 CG2_Lyso_3 1 2.346485e-03 1.435698e-05 ; 0.427669 9.587655e-02 9.208186e-02 1.455246e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 21 - CG_Lyso_2 CD_Lyso_3 1 0.000000e+00 6.336970e-06 ; 0.368828 -6.336970e-06 5.110000e-06 7.956665e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 22 + CG_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.261483e-06 ; 0.338480 -2.261483e-06 5.110000e-06 7.956665e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 22 CG_Lyso_2 C_Lyso_3 1 2.007129e-03 1.027713e-05 ; 0.415161 9.799833e-02 8.696829e-01 1.319446e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 23 + CG_Lyso_2 O_Lyso_3 1 0.000000e+00 7.735580e-07 ; 0.309534 -7.735580e-07 0.000000e+00 1.048122e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 12 24 CG_Lyso_2 N_Lyso_4 1 1.444604e-03 2.459135e-06 ; 0.345546 2.121561e-01 9.958886e-01 1.679686e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 25 CG_Lyso_2 CA_Lyso_4 1 2.896949e-03 1.200760e-05 ; 0.400792 1.747292e-01 9.983827e-01 3.460111e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 26 CG_Lyso_2 CB_Lyso_4 1 1.821411e-03 4.591082e-06 ; 0.368908 1.806513e-01 9.978766e-01 3.085880e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 27 @@ -8373,7 +8378,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CD2_Lyso_4 1 9.290077e-04 1.805919e-06 ; 0.353275 1.194759e-01 1.374224e-01 1.379115e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 30 CG_Lyso_2 CE1_Lyso_4 1 0.000000e+00 7.970501e-06 ; 0.375945 -7.970501e-06 2.499641e-02 2.061782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 31 CG_Lyso_2 CE2_Lyso_4 1 0.000000e+00 7.970501e-06 ; 0.375945 -7.970501e-06 2.499641e-02 2.061782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 32 + CG_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.509746e-06 ; 0.327272 -1.509746e-06 0.000000e+00 1.680241e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 33 CG_Lyso_2 C_Lyso_4 1 6.013496e-03 3.409841e-05 ; 0.422281 2.651307e-01 7.530924e-01 4.583092e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 34 + CG_Lyso_2 O_Lyso_4 1 0.000000e+00 5.906595e-07 ; 0.302653 -5.906595e-07 0.000000e+00 1.036999e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 12 35 CG_Lyso_2 N_Lyso_5 1 2.789991e-03 5.734331e-06 ; 0.356572 3.393618e-01 9.877937e-01 4.533900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 36 CG_Lyso_2 CA_Lyso_5 1 7.406333e-03 4.958333e-05 ; 0.434132 2.765737e-01 9.865250e-01 4.817145e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 37 CG_Lyso_2 CB_Lyso_5 1 3.378002e-03 1.027662e-05 ; 0.380655 2.775936e-01 9.853522e-01 4.717912e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 38 @@ -8381,20 +8388,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CD_Lyso_5 1 1.653997e-03 3.068186e-06 ; 0.350529 2.229090e-01 2.200047e-01 3.017085e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 40 CG_Lyso_2 OE1_Lyso_5 1 8.615562e-04 9.799602e-07 ; 0.323088 1.893646e-01 9.329688e-02 2.439790e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 41 CG_Lyso_2 OE2_Lyso_5 1 8.615562e-04 9.799602e-07 ; 0.323088 1.893646e-01 9.329688e-02 2.439790e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 42 - CG_Lyso_2 NH1_Lyso_8 1 0.000000e+00 1.806457e-06 ; 0.332202 -1.806457e-06 3.950150e-04 6.303125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 68 - CG_Lyso_2 NH2_Lyso_8 1 0.000000e+00 1.806457e-06 ; 0.332202 -1.806457e-06 3.950150e-04 6.303125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 69 + CG_Lyso_2 CG_Lyso_6 1 0.000000e+00 6.341053e-06 ; 0.368847 -6.341053e-06 0.000000e+00 1.451480e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 48 + CG_Lyso_2 CE_Lyso_6 1 0.000000e+00 5.372577e-06 ; 0.363788 -5.372577e-06 0.000000e+00 3.526030e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 50 CG_Lyso_2 CD_Lyso_64 1 3.433248e-03 1.892954e-05 ; 0.420313 1.556720e-01 2.881216e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 497 CG_Lyso_2 OE1_Lyso_64 1 1.198096e-03 1.916246e-06 ; 0.341974 1.872716e-01 5.292404e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 498 CG_Lyso_2 OE2_Lyso_64 1 1.198096e-03 1.916246e-06 ; 0.341974 1.872716e-01 5.292404e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 499 - CG_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 3.245771e-06 ; 0.348827 -3.245771e-06 2.120325e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 12 1245 OD1_Lyso_2 OD1_Lyso_2 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 13 OD1_Lyso_2 C_Lyso_2 1 0.000000e+00 2.220161e-07 ; 0.278954 -2.220161e-07 9.999821e-01 6.397942e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 15 OD1_Lyso_2 O_Lyso_2 1 0.000000e+00 7.100875e-07 ; 0.307333 -7.100875e-07 9.999821e-01 5.025621e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 16 OD1_Lyso_2 N_Lyso_3 1 1.908631e-04 1.189673e-07 ; 0.292270 7.655197e-02 9.916983e-01 2.273196e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 17 OD1_Lyso_2 CA_Lyso_3 1 1.040659e-03 3.141671e-06 ; 0.380168 8.617789e-02 9.875542e-01 1.880939e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 13 18 OD1_Lyso_2 CB_Lyso_3 1 0.000000e+00 6.711276e-06 ; 0.370596 -6.711276e-06 1.049168e-01 5.600693e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 13 19 - OD1_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.236582e-06 ; 0.356657 -4.236582e-06 8.252500e-05 3.301680e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 20 + OD1_Lyso_2 CG1_Lyso_3 1 0.000000e+00 3.355481e-06 ; 0.349794 -3.355481e-06 8.252500e-05 3.301680e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 20 OD1_Lyso_2 CG2_Lyso_3 1 5.147260e-04 8.858805e-07 ; 0.346178 7.476823e-02 4.964656e-02 1.177750e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 21 + OD1_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.288656e-06 ; 0.338817 -2.288656e-06 0.000000e+00 8.445590e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 22 OD1_Lyso_2 C_Lyso_3 1 9.227029e-04 1.611302e-06 ; 0.347018 1.320951e-01 9.230711e-01 7.266410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 23 OD1_Lyso_2 O_Lyso_3 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.721841e-01 1.773069e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 24 OD1_Lyso_2 N_Lyso_4 1 3.169892e-04 1.155194e-07 ; 0.267261 2.174572e-01 9.905574e-01 1.508676e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 25 @@ -8405,6 +8412,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 CD2_Lyso_4 1 5.210169e-04 4.567466e-07 ; 0.309365 1.485827e-01 2.092693e-01 1.199510e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 30 OD1_Lyso_2 CE1_Lyso_4 1 0.000000e+00 2.612059e-06 ; 0.342569 -2.612059e-06 2.264268e-03 1.441902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 31 OD1_Lyso_2 CE2_Lyso_4 1 0.000000e+00 2.612059e-06 ; 0.342569 -2.612059e-06 2.264268e-03 1.441902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 32 + OD1_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.493033e-06 ; 0.326968 -1.493033e-06 0.000000e+00 1.161575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 33 OD1_Lyso_2 C_Lyso_4 1 1.312561e-03 1.516891e-06 ; 0.323946 2.839385e-01 9.802364e-01 4.153982e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 34 OD1_Lyso_2 O_Lyso_4 1 4.467744e-03 2.771979e-05 ; 0.428664 1.800224e-01 6.537680e-01 2.046357e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 35 OD1_Lyso_2 N_Lyso_5 1 3.209118e-04 7.585265e-08 ; 0.248655 3.394226e-01 9.889501e-01 9.578800e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 36 @@ -8415,8 +8423,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 OE1_Lyso_5 1 9.912646e-04 1.220030e-06 ; 0.327363 2.013487e-01 2.795599e-01 5.805097e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 41 OD1_Lyso_2 OE2_Lyso_5 1 9.912646e-04 1.220030e-06 ; 0.327363 2.013487e-01 2.795599e-01 5.805097e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 42 OD1_Lyso_2 C_Lyso_5 1 1.618031e-03 6.437762e-06 ; 0.398069 1.016667e-01 1.019190e-02 1.897550e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 43 - OD1_Lyso_2 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 44 - OD1_Lyso_2 N_Lyso_6 1 0.000000e+00 6.016067e-07 ; 0.303116 -6.016067e-07 2.743575e-04 3.363500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 45 + OD1_Lyso_2 O_Lyso_5 1 0.000000e+00 3.176450e-06 ; 0.348200 -3.176450e-06 0.000000e+00 2.117132e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 44 + OD1_Lyso_2 CE_Lyso_6 1 0.000000e+00 1.611881e-06 ; 0.329062 -1.611881e-06 0.000000e+00 2.303860e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 50 OD1_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 52 OD1_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 60 OD1_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 71 @@ -8494,7 +8502,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 485 OD1_Lyso_2 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 487 OD1_Lyso_2 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 492 - OD1_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.429693e-06 ; 0.340510 -2.429693e-06 3.758225e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 496 OD1_Lyso_2 OE1_Lyso_64 1 1.452644e-03 2.431040e-06 ; 0.344566 2.170034e-01 9.378226e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 498 OD1_Lyso_2 OE2_Lyso_64 1 1.452644e-03 2.431040e-06 ; 0.344566 2.170034e-01 9.378226e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 499 OD1_Lyso_2 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 501 @@ -8617,8 +8624,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1224 OD1_Lyso_2 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1228 OD1_Lyso_2 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1235 - OD1_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 8.603394e-07 ; 0.312288 -8.603394e-07 8.712325e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 13 1245 - OD1_Lyso_2 CH2_Lyso_158 1 0.000000e+00 1.327677e-06 ; 0.323786 -1.327677e-06 1.896750e-05 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 13 1247 OD1_Lyso_2 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1249 OD1_Lyso_2 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 1254 OD1_Lyso_2 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 1255 @@ -8632,9 +8637,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 N_Lyso_3 1 0.000000e+00 2.762742e-05 ; 0.416977 -2.762742e-05 3.204201e-01 3.314202e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 17 ND2_Lyso_2 CA_Lyso_3 1 0.000000e+00 5.920848e-05 ; 0.444323 -5.920848e-05 2.115148e-01 2.331522e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 18 ND2_Lyso_2 CB_Lyso_3 1 0.000000e+00 6.340988e-05 ; 0.446869 -6.340988e-05 9.462552e-03 7.035893e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 19 - ND2_Lyso_2 CG1_Lyso_3 1 0.000000e+00 9.409792e-06 ; 0.381181 -9.409792e-06 3.226525e-04 3.763696e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 20 + ND2_Lyso_2 CG1_Lyso_3 1 0.000000e+00 7.961726e-06 ; 0.375910 -7.961726e-06 3.226525e-04 3.763696e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 20 ND2_Lyso_2 CG2_Lyso_3 1 0.000000e+00 1.530781e-05 ; 0.396956 -1.530781e-05 1.019919e-02 1.322844e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 21 + ND2_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.770876e-06 ; 0.365963 -5.770876e-06 0.000000e+00 9.344597e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 22 ND2_Lyso_2 C_Lyso_3 1 0.000000e+00 1.409005e-05 ; 0.394224 -1.409005e-05 1.683094e-02 9.427127e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 23 + ND2_Lyso_2 O_Lyso_3 1 0.000000e+00 2.913985e-06 ; 0.345706 -2.913985e-06 0.000000e+00 9.132470e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 24 ND2_Lyso_2 N_Lyso_4 1 8.869125e-04 1.353623e-06 ; 0.339315 1.452793e-01 3.605201e-01 2.202085e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 25 ND2_Lyso_2 CA_Lyso_4 1 3.496918e-03 2.122135e-05 ; 0.427085 1.440582e-01 8.787741e-01 5.495244e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 26 ND2_Lyso_2 CB_Lyso_4 1 1.424917e-03 3.118660e-06 ; 0.360327 1.627614e-01 9.230182e-01 4.027339e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 27 @@ -8643,8 +8650,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 CD2_Lyso_4 1 6.964188e-04 1.114642e-06 ; 0.342014 1.087791e-01 1.731879e-01 2.135275e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 30 ND2_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.433444e-05 ; 0.394789 -1.433444e-05 3.464058e-02 2.630604e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 31 ND2_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.433444e-05 ; 0.394789 -1.433444e-05 3.464058e-02 2.630604e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 32 - ND2_Lyso_2 CZ_Lyso_4 1 0.000000e+00 5.641255e-06 ; 0.365271 -5.641255e-06 4.996200e-04 2.465887e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 33 + ND2_Lyso_2 CZ_Lyso_4 1 0.000000e+00 5.220768e-06 ; 0.362920 -5.220768e-06 4.996200e-04 2.465887e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 33 ND2_Lyso_2 C_Lyso_4 1 0.000000e+00 7.139860e-06 ; 0.372512 -7.139860e-06 3.184266e-02 8.310487e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 34 + ND2_Lyso_2 O_Lyso_4 1 0.000000e+00 3.573023e-06 ; 0.351630 -3.573023e-06 0.000000e+00 1.271089e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 35 ND2_Lyso_2 N_Lyso_5 1 1.468841e-03 1.980927e-06 ; 0.332391 2.722835e-01 3.293025e-01 1.746342e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 36 ND2_Lyso_2 CA_Lyso_5 1 6.174566e-03 4.635474e-05 ; 0.442501 2.056168e-01 4.394250e-01 8.405250e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 37 ND2_Lyso_2 CB_Lyso_5 1 1.944032e-03 4.058251e-06 ; 0.357497 2.328133e-01 6.041679e-01 6.847685e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 38 @@ -8652,19 +8660,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 CD_Lyso_5 1 6.872460e-04 6.445673e-07 ; 0.312867 1.831876e-01 2.279959e-01 6.714800e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 40 ND2_Lyso_2 OE1_Lyso_5 1 2.302083e-04 7.830402e-08 ; 0.264207 1.691991e-01 1.181358e-01 4.553962e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 41 ND2_Lyso_2 OE2_Lyso_5 1 2.302083e-04 7.830402e-08 ; 0.264207 1.691991e-01 1.181358e-01 4.553962e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 42 - ND2_Lyso_2 C_Lyso_5 1 0.000000e+00 3.534968e-06 ; 0.351317 -3.534968e-06 1.358125e-04 7.909550e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 43 - ND2_Lyso_2 NH1_Lyso_8 1 0.000000e+00 1.633377e-06 ; 0.329425 -1.633377e-06 8.341925e-04 1.095025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 68 - ND2_Lyso_2 NH2_Lyso_8 1 0.000000e+00 1.633377e-06 ; 0.329425 -1.633377e-06 8.341925e-04 1.095025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 69 - ND2_Lyso_2 CB_Lyso_64 1 0.000000e+00 7.413295e-06 ; 0.373681 -7.413295e-06 4.708700e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 495 + ND2_Lyso_2 CA_Lyso_6 1 0.000000e+00 1.312115e-05 ; 0.391890 -1.312115e-05 0.000000e+00 1.496380e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 46 + ND2_Lyso_2 CB_Lyso_6 1 0.000000e+00 6.697671e-06 ; 0.370533 -6.697671e-06 0.000000e+00 2.104675e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 47 + ND2_Lyso_2 CG_Lyso_6 1 0.000000e+00 7.043094e-06 ; 0.372089 -7.043094e-06 0.000000e+00 3.007540e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 48 + ND2_Lyso_2 SD_Lyso_6 1 0.000000e+00 2.950127e-06 ; 0.346062 -2.950127e-06 0.000000e+00 2.946650e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 14 49 + ND2_Lyso_2 CE_Lyso_6 1 0.000000e+00 5.683063e-06 ; 0.365495 -5.683063e-06 0.000000e+00 5.439280e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 50 + ND2_Lyso_2 CG_Lyso_7 1 0.000000e+00 1.342537e-05 ; 0.392639 -1.342537e-05 0.000000e+00 1.743012e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 56 ND2_Lyso_2 CG_Lyso_64 1 5.952516e-03 3.929141e-05 ; 0.433111 2.254465e-01 1.103264e-01 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 496 ND2_Lyso_2 CD_Lyso_64 1 1.743804e-03 2.858917e-06 ; 0.343387 2.659094e-01 2.403405e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 497 ND2_Lyso_2 OE1_Lyso_64 1 3.387709e-04 1.086266e-07 ; 0.261620 2.641291e-01 2.322464e-01 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 498 ND2_Lyso_2 OE2_Lyso_64 1 3.387709e-04 1.086266e-07 ; 0.261620 2.641291e-01 2.322464e-01 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 499 - ND2_Lyso_2 CE1_Lyso_67 1 0.000000e+00 3.792543e-06 ; 0.353382 -3.792543e-06 7.098500e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 525 - ND2_Lyso_2 CE2_Lyso_67 1 0.000000e+00 3.792543e-06 ; 0.353382 -3.792543e-06 7.098500e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 526 - ND2_Lyso_2 CG_Lyso_68 1 0.000000e+00 4.005045e-06 ; 0.354991 -4.005045e-06 4.156250e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 533 - ND2_Lyso_2 OD1_Lyso_68 1 0.000000e+00 8.444664e-07 ; 0.311804 -8.444664e-07 1.250457e-03 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 534 - ND2_Lyso_2 ND2_Lyso_68 1 0.000000e+00 2.728253e-06 ; 0.343814 -2.728253e-06 1.032887e-03 0.000000e+00 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 14 535 C_Lyso_2 CG1_Lyso_3 1 0.000000e+00 2.218294e-05 ; 0.409419 -2.218294e-05 9.990752e-01 9.996295e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 20 C_Lyso_2 CG2_Lyso_3 1 0.000000e+00 2.676970e-05 ; 0.415882 -2.676970e-05 9.957328e-01 9.781819e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 15 21 C_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.160523e-05 ; 0.408520 -2.160523e-05 7.972346e-02 3.492597e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 15 22 @@ -8672,16 +8677,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_2 N_Lyso_4 1 0.000000e+00 9.518452e-07 ; 0.314930 -9.518452e-07 1.000000e+00 9.846337e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 25 C_Lyso_2 CA_Lyso_4 1 0.000000e+00 4.315063e-06 ; 0.357203 -4.315063e-06 1.000000e+00 8.909801e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 26 C_Lyso_2 CB_Lyso_4 1 0.000000e+00 1.293975e-05 ; 0.391436 -1.293975e-05 7.365124e-01 2.460342e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 27 - C_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.391423e-06 ; 0.340059 -2.391423e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 29 - C_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.391423e-06 ; 0.340059 -2.391423e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 30 + C_Lyso_2 CG_Lyso_4 1 0.000000e+00 1.614193e-06 ; 0.329101 -1.614193e-06 0.000000e+00 5.206289e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 28 + C_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.153025e-06 ; 0.337096 -2.153025e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 29 + C_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.153025e-06 ; 0.337096 -2.153025e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 30 + C_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.895374e-06 ; 0.333535 -1.895374e-06 0.000000e+00 6.211327e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 31 + C_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.895374e-06 ; 0.333535 -1.895374e-06 0.000000e+00 6.211327e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 32 + C_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.480573e-06 ; 0.326740 -1.480573e-06 0.000000e+00 2.854924e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 33 C_Lyso_2 C_Lyso_4 1 3.203482e-03 1.563880e-05 ; 0.411873 1.640519e-01 9.829350e-01 4.183575e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 34 + C_Lyso_2 O_Lyso_4 1 0.000000e+00 5.350346e-07 ; 0.300169 -5.350346e-07 0.000000e+00 3.270757e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 15 35 C_Lyso_2 N_Lyso_5 1 1.977177e-03 3.694112e-06 ; 0.350949 2.645581e-01 1.000000e+00 6.153115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 36 C_Lyso_2 CA_Lyso_5 1 4.970656e-03 2.540515e-05 ; 0.415035 2.431339e-01 9.999854e-01 9.292452e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 37 C_Lyso_2 CB_Lyso_5 1 4.606773e-03 2.042788e-05 ; 0.405326 2.597230e-01 9.967458e-01 6.731110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 38 C_Lyso_2 CG_Lyso_5 1 6.037578e-03 5.552658e-05 ; 0.457727 1.641211e-01 2.135504e-01 9.077050e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 39 - C_Lyso_2 CD_Lyso_5 1 0.000000e+00 2.812539e-06 ; 0.344687 -2.812539e-06 8.443375e-04 1.447030e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 40 - C_Lyso_2 OE1_Lyso_5 1 0.000000e+00 7.273689e-07 ; 0.307950 -7.273689e-07 8.176700e-04 5.983850e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 15 41 - C_Lyso_2 OE2_Lyso_5 1 0.000000e+00 7.273689e-07 ; 0.307950 -7.273689e-07 8.176700e-04 5.983850e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 15 42 C_Lyso_2 C_Lyso_5 1 8.012628e-03 5.030436e-05 ; 0.429509 3.190688e-01 6.684652e-01 3.102000e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 43 C_Lyso_2 N_Lyso_6 1 3.122300e-03 7.168339e-06 ; 0.363210 3.399935e-01 9.998749e-01 4.034750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 45 C_Lyso_2 CA_Lyso_6 1 9.423061e-03 6.529114e-05 ; 0.436627 3.399928e-01 9.998617e-01 1.445025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 46 @@ -8703,13 +8710,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 N_Lyso_4 1 0.000000e+00 1.044341e-06 ; 0.317373 -1.044341e-06 1.000000e+00 8.080006e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 16 25 O_Lyso_2 CA_Lyso_4 1 0.000000e+00 3.157191e-06 ; 0.348023 -3.157191e-06 9.999110e-01 6.345723e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 26 O_Lyso_2 CB_Lyso_4 1 0.000000e+00 3.514190e-05 ; 0.425421 -3.514190e-05 3.349780e-02 2.528015e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 27 + O_Lyso_2 CG_Lyso_4 1 0.000000e+00 9.030979e-07 ; 0.313553 -9.030979e-07 0.000000e+00 1.301211e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 28 + O_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.197672e-06 ; 0.337673 -2.197672e-06 0.000000e+00 1.475129e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 29 + O_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.197672e-06 ; 0.337673 -2.197672e-06 0.000000e+00 1.475129e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 30 + O_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.731676e-06 ; 0.331034 -1.731676e-06 0.000000e+00 1.194107e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 31 + O_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.731676e-06 ; 0.331034 -1.731676e-06 0.000000e+00 1.194107e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 32 + O_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.423216e-06 ; 0.325666 -1.423216e-06 0.000000e+00 8.188521e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 33 O_Lyso_2 C_Lyso_4 1 1.391399e-03 2.680715e-06 ; 0.352750 1.805481e-01 9.764636e-01 3.025665e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 34 O_Lyso_2 O_Lyso_4 1 2.086946e-03 1.290381e-05 ; 0.428418 8.438101e-02 5.393006e-01 1.063313e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 16 35 O_Lyso_2 N_Lyso_5 1 4.377591e-04 1.996992e-07 ; 0.277453 2.399022e-01 1.000000e+00 9.888815e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 16 36 O_Lyso_2 CA_Lyso_5 1 1.026927e-03 1.193013e-06 ; 0.324228 2.209906e-01 1.000000e+00 1.422945e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 37 O_Lyso_2 CB_Lyso_5 1 1.040688e-03 1.166445e-06 ; 0.322298 2.321224e-01 1.000000e+00 1.148576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 38 O_Lyso_2 CG_Lyso_5 1 3.145169e-03 1.475513e-05 ; 0.409151 1.676042e-01 3.851265e-01 1.530875e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 39 - O_Lyso_2 CD_Lyso_5 1 0.000000e+00 1.191581e-06 ; 0.320881 -1.191581e-06 2.337575e-04 4.184657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 40 + O_Lyso_2 CD_Lyso_5 1 0.000000e+00 9.617016e-07 ; 0.315200 -9.617016e-07 2.337575e-04 4.184657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 40 O_Lyso_2 OE1_Lyso_5 1 1.357397e-03 5.958967e-06 ; 0.404648 7.730053e-02 4.741299e-02 1.071270e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 16 41 O_Lyso_2 OE2_Lyso_5 1 1.357397e-03 5.958967e-06 ; 0.404648 7.730053e-02 4.741299e-02 1.071270e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 16 42 O_Lyso_2 C_Lyso_5 1 1.702110e-03 2.130337e-06 ; 0.328279 3.399908e-01 9.998228e-01 1.283227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 43 @@ -8718,7 +8731,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 CA_Lyso_6 1 1.901819e-03 2.659496e-06 ; 0.334404 3.400000e-01 1.000000e+00 6.988400e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 46 O_Lyso_2 CB_Lyso_6 1 9.372531e-04 6.459149e-07 ; 0.297203 3.399996e-01 9.999927e-01 1.010875e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 47 O_Lyso_2 CG_Lyso_6 1 1.720388e-03 2.423760e-06 ; 0.334819 3.052834e-01 5.127135e-01 1.375890e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 48 - O_Lyso_2 C_Lyso_6 1 0.000000e+00 1.169155e-06 ; 0.320373 -1.169155e-06 9.611500e-05 4.300000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 51 O_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 52 O_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 60 O_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 71 @@ -8842,7 +8854,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 735 O_Lyso_2 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 746 O_Lyso_2 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 757 - O_Lyso_2 CB_Lyso_97 1 0.000000e+00 1.605115e-06 ; 0.328947 -1.605115e-06 7.263775e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 16 760 O_Lyso_2 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 762 O_Lyso_2 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 767 O_Lyso_2 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 772 @@ -8935,24 +8946,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_3 CD_Lyso_3 1 0.000000e+00 1.199105e-05 ; 0.388960 -1.199105e-05 9.481939e-01 9.416591e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 17 22 N_Lyso_3 CA_Lyso_4 1 0.000000e+00 3.945893e-06 ; 0.354551 -3.945893e-06 1.000000e+00 9.999434e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 26 N_Lyso_3 CB_Lyso_4 1 0.000000e+00 5.106329e-06 ; 0.362251 -5.106329e-06 5.375499e-01 1.992445e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 27 - N_Lyso_3 CG_Lyso_4 1 0.000000e+00 9.400932e-07 ; 0.314604 -9.400932e-07 2.579875e-04 1.012649e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 28 + N_Lyso_3 CG_Lyso_4 1 0.000000e+00 5.435826e-07 ; 0.300565 -5.435826e-07 2.579875e-04 1.012649e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 28 N_Lyso_3 CD1_Lyso_4 1 0.000000e+00 7.063164e-07 ; 0.307197 -7.063164e-07 4.106690e-03 2.761878e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 29 N_Lyso_3 CD2_Lyso_4 1 0.000000e+00 7.063164e-07 ; 0.307197 -7.063164e-07 4.106690e-03 2.761878e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 30 - N_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.401297e-06 ; 0.350190 -3.401297e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 31 - N_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.401297e-06 ; 0.350190 -3.401297e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 32 + N_Lyso_3 CE1_Lyso_4 1 0.000000e+00 1.763394e-06 ; 0.331535 -1.763394e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 31 + N_Lyso_3 CE2_Lyso_4 1 0.000000e+00 1.763394e-06 ; 0.331535 -1.763394e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 32 N_Lyso_3 C_Lyso_4 1 2.040028e-03 1.049963e-05 ; 0.415518 9.909187e-02 2.208319e-01 3.280604e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 34 + N_Lyso_3 O_Lyso_4 1 0.000000e+00 1.947374e-07 ; 0.275923 -1.947374e-07 0.000000e+00 1.299258e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 17 35 N_Lyso_3 N_Lyso_5 1 3.772912e-03 1.326096e-05 ; 0.389927 2.683604e-01 4.557022e-01 2.606160e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 17 36 N_Lyso_3 CA_Lyso_5 1 1.271994e-02 1.412730e-04 ; 0.472348 2.863197e-01 3.559552e-01 1.269967e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 37 + N_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.774113e-06 ; 0.353238 -3.774113e-06 0.000000e+00 1.715542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 39 N_Lyso_3 N_Lyso_6 1 3.050939e-03 1.190820e-05 ; 0.396797 1.954163e-01 6.190388e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 17 45 N_Lyso_3 CA_Lyso_6 1 1.306980e-02 1.370298e-04 ; 0.467833 3.116469e-01 5.795005e-01 3.921750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 46 N_Lyso_3 CB_Lyso_6 1 5.730991e-03 2.425009e-05 ; 0.402174 3.385993e-01 9.734068e-01 8.282250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 47 N_Lyso_3 CG_Lyso_6 1 1.799924e-03 7.139381e-06 ; 0.397864 1.134456e-01 1.278472e-02 7.289500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 48 - N_Lyso_3 CE1_Lyso_67 1 0.000000e+00 2.807102e-06 ; 0.344631 -2.807102e-06 5.145000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 525 - N_Lyso_3 CE2_Lyso_67 1 0.000000e+00 2.807102e-06 ; 0.344631 -2.807102e-06 5.145000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 526 N_Lyso_3 CA_Lyso_97 1 2.921860e-02 2.879228e-04 ; 0.463023 7.412809e-01 3.253569e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 17 759 N_Lyso_3 CB_Lyso_97 1 2.038973e-02 8.119347e-05 ; 0.398124 1.280094e+00 3.705305e-01 2.498250e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 17 760 - N_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.687919e-06 ; 0.330328 -1.687919e-06 5.109000e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1243 - N_Lyso_3 CE3_Lyso_158 1 0.000000e+00 1.980500e-06 ; 0.334758 -1.980500e-06 1.373300e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1244 N_Lyso_3 CZ2_Lyso_158 1 1.563328e-02 4.682334e-05 ; 0.379666 1.304902e+00 4.144450e-01 1.306375e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1245 N_Lyso_3 CZ3_Lyso_158 1 1.227096e-02 3.478830e-05 ; 0.376206 1.082092e+00 1.515642e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1246 N_Lyso_3 CH2_Lyso_158 1 9.941316e-03 1.725022e-05 ; 0.346650 1.432297e+00 7.366363e-01 2.783750e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1247 @@ -8968,8 +8977,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 N_Lyso_5 1 0.000000e+00 3.329825e-06 ; 0.349571 -3.329825e-06 1.000000e+00 4.454944e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 18 36 CA_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.092757e-05 ; 0.407436 -2.092757e-05 9.999808e-01 4.220988e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 37 CA_Lyso_3 CB_Lyso_5 1 7.448096e-03 1.642484e-04 ; 0.529553 8.443632e-02 5.086343e-01 1.001783e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 38 - CA_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.946858e-05 ; 0.429557 -3.946858e-05 7.753750e-05 1.242374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 39 + CA_Lyso_3 CG_Lyso_5 1 0.000000e+00 2.525879e-05 ; 0.413874 -2.525879e-05 7.753750e-05 1.242374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 39 + CA_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.443631e-06 ; 0.358078 -4.443631e-06 0.000000e+00 8.030987e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 40 + CA_Lyso_3 OE1_Lyso_5 1 0.000000e+00 3.827678e-06 ; 0.353653 -3.827678e-06 0.000000e+00 3.564447e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 18 41 + CA_Lyso_3 OE2_Lyso_5 1 0.000000e+00 3.827678e-06 ; 0.353653 -3.827678e-06 0.000000e+00 3.564447e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 18 42 CA_Lyso_3 C_Lyso_5 1 1.083106e-02 1.332826e-04 ; 0.480489 2.200436e-01 8.955605e-01 1.297766e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 43 + CA_Lyso_3 O_Lyso_5 1 0.000000e+00 2.195115e-06 ; 0.337641 -2.195115e-06 0.000000e+00 2.302743e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 18 44 CA_Lyso_3 N_Lyso_6 1 4.979207e-03 1.822978e-05 ; 0.392588 3.399999e-01 9.999986e-01 1.246387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 18 45 CA_Lyso_3 CA_Lyso_6 1 6.651894e-03 4.167010e-05 ; 0.429352 2.654643e-01 9.999977e-01 6.046737e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 46 CA_Lyso_3 CB_Lyso_6 1 1.919388e-03 3.493853e-06 ; 0.349427 2.636095e-01 1.000000e+00 6.266467e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 47 @@ -8988,7 +9001,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 CE1_Lyso_67 1 7.035779e-03 3.743378e-05 ; 0.417823 3.305984e-01 8.345086e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 525 CA_Lyso_3 CE2_Lyso_67 1 7.035779e-03 3.743378e-05 ; 0.417823 3.305984e-01 8.345086e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 526 CA_Lyso_3 CZ_Lyso_67 1 7.652023e-03 4.453654e-05 ; 0.424121 3.286822e-01 8.042983e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 527 - CA_Lyso_3 OD1_Lyso_68 1 0.000000e+00 6.492774e-06 ; 0.369575 -6.492774e-06 3.617000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 18 534 CA_Lyso_3 CB_Lyso_71 1 9.482199e-03 2.997115e-04 ; 0.562297 7.499886e-02 6.100885e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 557 CA_Lyso_3 CG1_Lyso_71 1 1.742453e-02 3.201853e-04 ; 0.513697 2.370613e-01 1.379570e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 18 558 CA_Lyso_3 CG2_Lyso_71 1 1.742453e-02 3.201853e-04 ; 0.513697 2.370613e-01 1.379570e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 18 559 @@ -8999,10 +9011,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 CB_Lyso_100 1 1.220694e-01 4.077298e-03 ; 0.567494 9.136526e-01 7.084898e-02 1.724500e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 18 775 CA_Lyso_3 CG2_Lyso_100 1 4.886852e-02 9.941294e-04 ; 0.522479 6.005588e-01 1.723624e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 18 777 CA_Lyso_3 CD_Lyso_100 1 2.955838e-02 5.749879e-04 ; 0.518597 3.798768e-01 6.364227e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 18 778 - CA_Lyso_3 CA_Lyso_101 1 0.000000e+00 9.265553e-05 ; 0.461218 -9.265553e-05 6.968000e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 18 782 - CA_Lyso_3 CB_Lyso_101 1 0.000000e+00 3.210921e-05 ; 0.422233 -3.210921e-05 1.075445e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 18 783 - CA_Lyso_3 ND2_Lyso_101 1 0.000000e+00 2.219593e-05 ; 0.409439 -2.219593e-05 9.910000e-06 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 18 786 - CA_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.381658e-05 ; 0.393580 -1.381658e-05 7.701775e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1243 CA_Lyso_3 CE3_Lyso_158 1 2.045229e-02 2.891163e-04 ; 0.491724 3.617024e-01 5.862875e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1244 CA_Lyso_3 CZ2_Lyso_158 1 5.337612e-02 5.321666e-04 ; 0.463927 1.338401e+00 4.821134e-01 2.486250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1245 CA_Lyso_3 CZ3_Lyso_158 1 4.459878e-02 3.720351e-04 ; 0.450343 1.336602e+00 4.782131e-01 2.497425e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1246 @@ -9016,15 +9024,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CE2_Lyso_4 1 0.000000e+00 2.908504e-05 ; 0.418767 -2.908504e-05 9.876407e-02 3.285624e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 32 CB_Lyso_3 CZ_Lyso_4 1 0.000000e+00 2.555556e-05 ; 0.414277 -2.555556e-05 5.402989e-02 1.580833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 33 CB_Lyso_3 C_Lyso_4 1 0.000000e+00 4.211086e-05 ; 0.431883 -4.211086e-05 7.007426e-01 7.651538e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 34 - CB_Lyso_3 N_Lyso_5 1 0.000000e+00 7.174854e-06 ; 0.372664 -7.174854e-06 7.749725e-04 1.381250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 36 - CB_Lyso_3 CA_Lyso_5 1 0.000000e+00 6.206899e-05 ; 0.446073 -6.206899e-05 9.140425e-04 2.273001e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 37 + CB_Lyso_3 O_Lyso_4 1 0.000000e+00 4.265478e-06 ; 0.356860 -4.265478e-06 0.000000e+00 3.576591e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 35 + CB_Lyso_3 N_Lyso_5 1 0.000000e+00 6.456795e-06 ; 0.369404 -6.456795e-06 7.749725e-04 1.381250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 36 + CB_Lyso_3 CA_Lyso_5 1 0.000000e+00 5.750853e-05 ; 0.443246 -5.750853e-05 9.140425e-04 2.273001e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 37 + CB_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.495892e-05 ; 0.413462 -2.495892e-05 0.000000e+00 1.046462e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 38 + CB_Lyso_3 CG_Lyso_5 1 0.000000e+00 2.849057e-05 ; 0.418047 -2.849057e-05 0.000000e+00 1.208768e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 39 + CB_Lyso_3 CD_Lyso_5 1 0.000000e+00 7.658798e-06 ; 0.374697 -7.658798e-06 0.000000e+00 2.802890e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 40 + CB_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.270079e-06 ; 0.338587 -2.270079e-06 0.000000e+00 1.275521e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 19 41 + CB_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.270079e-06 ; 0.338587 -2.270079e-06 0.000000e+00 1.275521e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 19 42 + CB_Lyso_3 C_Lyso_5 1 0.000000e+00 7.068437e-06 ; 0.372200 -7.068437e-06 0.000000e+00 2.547219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 43 + CB_Lyso_3 O_Lyso_5 1 0.000000e+00 4.047817e-06 ; 0.355305 -4.047817e-06 0.000000e+00 3.679720e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 44 CB_Lyso_3 N_Lyso_6 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 7.746197e-03 2.035217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 45 CB_Lyso_3 CA_Lyso_6 1 2.143749e-02 5.417526e-04 ; 0.541715 2.120736e-01 9.042430e-01 1.527537e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 46 CB_Lyso_3 CB_Lyso_6 1 7.885102e-03 6.634025e-05 ; 0.450985 2.343028e-01 9.972705e-01 1.098375e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 47 CB_Lyso_3 CG_Lyso_6 1 1.382717e-02 2.381867e-04 ; 0.508195 2.006731e-01 5.997038e-01 1.261587e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 48 CB_Lyso_3 SD_Lyso_6 1 8.562601e-03 7.629638e-05 ; 0.455320 2.402412e-01 6.853665e-01 6.733390e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 19 49 CB_Lyso_3 CE_Lyso_6 1 0.000000e+00 8.395728e-06 ; 0.377576 -8.395728e-06 1.988522e-02 1.345953e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 50 - CB_Lyso_3 N_Lyso_7 1 0.000000e+00 8.763490e-06 ; 0.378928 -8.763490e-06 5.162100e-04 1.266275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 53 + CB_Lyso_3 O_Lyso_6 1 0.000000e+00 4.209778e-06 ; 0.356469 -4.209778e-06 0.000000e+00 1.574462e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 52 CB_Lyso_3 CA_Lyso_7 1 1.848709e-02 6.426018e-04 ; 0.571275 1.329644e-01 1.861269e-02 8.587675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 54 CB_Lyso_3 CB_Lyso_7 1 2.130863e-02 4.913542e-04 ; 0.533507 2.310236e-01 1.228251e-01 1.102317e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 55 CB_Lyso_3 CG_Lyso_7 1 2.089497e-02 4.287225e-04 ; 0.523226 2.545935e-01 7.430384e-01 5.538347e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 56 @@ -9035,13 +9051,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CE1_Lyso_67 1 3.829428e-03 1.108003e-05 ; 0.377486 3.308774e-01 8.390006e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 525 CB_Lyso_3 CE2_Lyso_67 1 3.829428e-03 1.108003e-05 ; 0.377486 3.308774e-01 8.390006e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 526 CB_Lyso_3 CZ_Lyso_67 1 3.842954e-03 1.117533e-05 ; 0.377803 3.303771e-01 8.309626e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 527 - CB_Lyso_3 CA_Lyso_68 1 0.000000e+00 1.412472e-04 ; 0.477711 -1.412472e-04 7.550000e-07 7.800000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 531 - CB_Lyso_3 CG_Lyso_68 1 0.000000e+00 1.660390e-05 ; 0.399654 -1.660390e-05 2.428600e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 533 CB_Lyso_3 CA_Lyso_71 1 1.068620e-02 3.177923e-04 ; 0.556613 8.983446e-02 8.116590e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 556 CB_Lyso_3 CB_Lyso_71 1 2.713300e-02 5.574313e-04 ; 0.523338 3.301752e-01 8.277412e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 557 CB_Lyso_3 CG1_Lyso_71 1 9.013916e-03 6.074575e-05 ; 0.434611 3.343883e-01 8.976423e-01 1.424000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 558 CB_Lyso_3 CG2_Lyso_71 1 9.013916e-03 6.074575e-05 ; 0.434611 3.343883e-01 8.976423e-01 1.424000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 559 - CB_Lyso_3 C_Lyso_96 1 0.000000e+00 2.134419e-05 ; 0.408106 -2.134419e-05 1.550000e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 756 CB_Lyso_3 N_Lyso_97 1 2.264101e-02 2.319738e-04 ; 0.466041 5.524496e-01 1.387119e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 19 758 CB_Lyso_3 CA_Lyso_97 1 4.191970e-02 2.929434e-04 ; 0.437248 1.499660e+00 9.984650e-01 9.908525e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 19 759 CB_Lyso_3 CB_Lyso_97 1 1.713913e-02 5.547370e-05 ; 0.384606 1.323824e+00 9.980446e-01 2.532182e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 760 @@ -9052,15 +9065,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CG1_Lyso_100 1 8.907857e-02 1.717206e-03 ; 0.517815 1.155218e+00 2.108520e-01 2.498100e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 19 776 CB_Lyso_3 CG2_Lyso_100 1 5.367531e-02 4.868565e-04 ; 0.456672 1.479409e+00 9.112266e-01 5.211425e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 777 CB_Lyso_3 CD_Lyso_100 1 4.434975e-02 3.905216e-04 ; 0.454422 1.259150e+00 3.371002e-01 2.496150e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 778 - CB_Lyso_3 C_Lyso_100 1 0.000000e+00 2.165814e-05 ; 0.408603 -2.165814e-05 1.317000e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 779 - CB_Lyso_3 N_Lyso_101 1 0.000000e+00 8.496411e-06 ; 0.377952 -8.496411e-06 5.025275e-04 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 19 781 CB_Lyso_3 CA_Lyso_101 1 9.588486e-02 3.081480e-03 ; 0.563856 7.459000e-01 3.322132e-02 1.632175e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 19 782 CB_Lyso_3 CB_Lyso_101 1 4.243338e-02 9.540121e-04 ; 0.531261 4.718472e-01 9.639942e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 19 783 CB_Lyso_3 CD1_Lyso_104 1 0.000000e+00 1.549525e-06 ; 0.327982 -1.549525e-06 1.235460e-03 2.477862e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 808 CB_Lyso_3 CD2_Lyso_104 1 0.000000e+00 1.549525e-06 ; 0.327982 -1.549525e-06 1.235460e-03 2.477862e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 809 CB_Lyso_3 CE1_Lyso_104 1 3.572735e-03 4.477881e-05 ; 0.481961 7.126382e-02 1.692619e-02 1.226960e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 810 CB_Lyso_3 CE2_Lyso_104 1 3.572735e-03 4.477881e-05 ; 0.481961 7.126382e-02 1.692619e-02 1.226960e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 811 - CB_Lyso_3 CZ_Lyso_104 1 0.000000e+00 5.645831e-06 ; 0.365295 -5.645831e-06 7.586925e-04 1.247710e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 812 + CB_Lyso_3 CZ_Lyso_104 1 0.000000e+00 4.852155e-06 ; 0.360713 -4.852155e-06 7.586925e-04 1.247710e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 812 CB_Lyso_3 CZ2_Lyso_158 1 4.636371e-02 5.939769e-04 ; 0.483725 9.047462e-01 6.805665e-02 1.213075e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1245 CB_Lyso_3 CZ3_Lyso_158 1 4.120293e-02 4.804279e-04 ; 0.476193 8.834215e-01 6.181001e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1246 CB_Lyso_3 CH2_Lyso_158 1 5.012781e-02 4.797055e-04 ; 0.460768 1.309552e+00 4.806905e-01 1.300747e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1247 @@ -9074,12 +9085,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CE1_Lyso_4 1 0.000000e+00 5.195533e-06 ; 0.362774 -5.195533e-06 2.318637e-03 1.862668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 31 CG1_Lyso_3 CE2_Lyso_4 1 0.000000e+00 5.195533e-06 ; 0.362774 -5.195533e-06 2.318637e-03 1.862668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 32 CG1_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.737157e-06 ; 0.352949 -3.737157e-06 1.779710e-03 1.289799e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 33 + CG1_Lyso_3 C_Lyso_4 1 0.000000e+00 6.176372e-06 ; 0.368040 -6.176372e-06 0.000000e+00 1.901601e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 34 + CG1_Lyso_3 O_Lyso_4 1 0.000000e+00 3.288328e-06 ; 0.349206 -3.288328e-06 0.000000e+00 1.200510e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 35 + CG1_Lyso_3 N_Lyso_5 1 0.000000e+00 3.218690e-06 ; 0.348583 -3.218690e-06 0.000000e+00 4.250471e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 36 + CG1_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.589441e-05 ; 0.414732 -2.589441e-05 0.000000e+00 9.071385e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 37 + CG1_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.373179e-05 ; 0.393378 -1.373179e-05 0.000000e+00 4.983737e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 38 + CG1_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.935002e-05 ; 0.404784 -1.935002e-05 0.000000e+00 5.598222e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 39 + CG1_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.447425e-06 ; 0.358104 -4.447425e-06 0.000000e+00 2.002790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 40 + CG1_Lyso_3 OE1_Lyso_5 1 0.000000e+00 1.795308e-06 ; 0.332031 -1.795308e-06 0.000000e+00 1.034555e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 20 41 + CG1_Lyso_3 OE2_Lyso_5 1 0.000000e+00 1.795308e-06 ; 0.332031 -1.795308e-06 0.000000e+00 1.034555e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 20 42 + CG1_Lyso_3 C_Lyso_5 1 0.000000e+00 3.454756e-06 ; 0.350645 -3.454756e-06 0.000000e+00 1.295566e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 43 + CG1_Lyso_3 O_Lyso_5 1 0.000000e+00 4.107487e-06 ; 0.355739 -4.107487e-06 0.000000e+00 1.756746e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 44 + CG1_Lyso_3 N_Lyso_6 1 0.000000e+00 3.743442e-06 ; 0.352998 -3.743442e-06 0.000000e+00 1.624407e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 45 CG1_Lyso_3 CA_Lyso_6 1 1.047124e-02 1.967131e-04 ; 0.515592 1.393488e-01 1.165711e-01 7.980992e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 46 CG1_Lyso_3 CB_Lyso_6 1 6.743191e-03 4.978796e-05 ; 0.441275 2.283214e-01 4.709672e-01 5.819897e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 47 CG1_Lyso_3 CG_Lyso_6 1 6.133319e-03 5.945702e-05 ; 0.461762 1.581714e-01 1.475811e-01 7.033905e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 48 CG1_Lyso_3 SD_Lyso_6 1 3.800703e-03 1.595551e-05 ; 0.401644 2.263378e-01 3.291491e-01 4.225657e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 20 49 CG1_Lyso_3 CE_Lyso_6 1 0.000000e+00 5.731915e-06 ; 0.365756 -5.731915e-06 1.943098e-02 9.874987e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 20 50 - CG1_Lyso_3 C_Lyso_6 1 0.000000e+00 9.493440e-06 ; 0.381463 -9.493440e-06 5.512000e-05 5.156425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 51 CG1_Lyso_3 N_Lyso_7 1 2.656287e-03 2.011750e-05 ; 0.443149 8.768313e-02 7.787445e-03 1.055625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 53 CG1_Lyso_3 CA_Lyso_7 1 1.771553e-02 3.888243e-04 ; 0.529135 2.017879e-01 6.997863e-02 6.508975e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 54 CG1_Lyso_3 CB_Lyso_7 1 1.332140e-02 1.642032e-04 ; 0.480624 2.701830e-01 2.609404e-01 7.959450e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 55 @@ -9091,7 +9113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CE1_Lyso_67 1 3.803605e-03 1.205188e-05 ; 0.383245 3.001071e-01 4.641050e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 525 CG1_Lyso_3 CE2_Lyso_67 1 3.803605e-03 1.205188e-05 ; 0.383245 3.001071e-01 4.641050e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 526 CG1_Lyso_3 CZ_Lyso_67 1 3.516473e-03 1.057945e-05 ; 0.379950 2.922075e-01 3.986572e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 527 - CG1_Lyso_3 OD1_Lyso_68 1 0.000000e+00 2.315775e-06 ; 0.339150 -2.315775e-06 5.439600e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 534 CG1_Lyso_3 CA_Lyso_71 1 1.662583e-02 3.589615e-04 ; 0.527688 1.925126e-01 5.853984e-02 1.475000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 556 CG1_Lyso_3 CB_Lyso_71 1 1.538640e-02 1.912444e-04 ; 0.481292 3.094746e-01 5.557769e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 557 CG1_Lyso_3 CG1_Lyso_71 1 4.579072e-03 1.660159e-05 ; 0.391948 3.157514e-01 6.271268e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 20 558 @@ -9102,8 +9123,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CB_Lyso_97 1 6.613776e-03 1.013948e-05 ; 0.339569 1.078508e+00 9.960381e-01 7.649222e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 20 760 CG1_Lyso_3 C_Lyso_97 1 3.673170e-02 2.459387e-04 ; 0.434141 1.371498e+00 5.598124e-01 3.965400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 20 761 CG1_Lyso_3 O_Lyso_97 1 1.518361e-02 4.457615e-05 ; 0.378403 1.292968e+00 3.927057e-01 4.997425e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 20 762 - CG1_Lyso_3 N_Lyso_98 1 0.000000e+00 5.370075e-06 ; 0.363774 -5.370075e-06 5.053750e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 20 763 - CG1_Lyso_3 CA_Lyso_98 1 0.000000e+00 3.420353e-05 ; 0.424462 -3.420353e-05 6.886100e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 764 CG1_Lyso_3 CA_Lyso_100 1 7.398744e-02 1.074284e-03 ; 0.493924 1.273905e+00 3.603208e-01 2.500125e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 774 CG1_Lyso_3 CB_Lyso_100 1 2.813356e-02 1.330349e-04 ; 0.409691 1.487387e+00 9.446455e-01 1.033395e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 775 CG1_Lyso_3 CG1_Lyso_100 1 4.991146e-02 4.829512e-04 ; 0.461619 1.289547e+00 3.866871e-01 2.496725e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 20 776 @@ -9133,26 +9152,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 CE1_Lyso_4 1 4.509763e-04 5.784189e-07 ; 0.329621 8.790325e-02 1.404689e-01 2.588065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 31 CG2_Lyso_3 CE2_Lyso_4 1 4.509763e-04 5.784189e-07 ; 0.329621 8.790325e-02 1.404689e-01 2.588065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 32 CG2_Lyso_3 CZ_Lyso_4 1 8.393726e-04 1.646445e-06 ; 0.353806 1.069799e-01 1.412641e-01 1.803032e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 33 - CG2_Lyso_3 C_Lyso_4 1 0.000000e+00 8.638631e-06 ; 0.378475 -8.638631e-06 1.542000e-05 4.114206e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 34 + CG2_Lyso_3 C_Lyso_4 1 0.000000e+00 5.360979e-06 ; 0.363723 -5.360979e-06 1.542000e-05 4.114206e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 34 + CG2_Lyso_3 O_Lyso_4 1 0.000000e+00 3.422217e-06 ; 0.350369 -3.422217e-06 0.000000e+00 2.637605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 35 + CG2_Lyso_3 N_Lyso_5 1 0.000000e+00 3.342700e-06 ; 0.349683 -3.342700e-06 0.000000e+00 1.170931e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 36 + CG2_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.457209e-05 ; 0.412924 -2.457209e-05 0.000000e+00 2.021402e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 37 + CG2_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.500684e-05 ; 0.396300 -1.500684e-05 0.000000e+00 1.104704e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 38 + CG2_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.848154e-05 ; 0.403238 -1.848154e-05 0.000000e+00 1.148048e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 39 + CG2_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.316336e-06 ; 0.357212 -4.316336e-06 0.000000e+00 4.398932e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 40 + CG2_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.020260e-06 ; 0.335313 -2.020260e-06 0.000000e+00 2.063762e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 21 41 + CG2_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.020260e-06 ; 0.335313 -2.020260e-06 0.000000e+00 2.063762e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 21 42 + CG2_Lyso_3 C_Lyso_5 1 0.000000e+00 4.043984e-06 ; 0.355277 -4.043984e-06 0.000000e+00 3.236135e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 43 + CG2_Lyso_3 O_Lyso_5 1 0.000000e+00 5.496406e-06 ; 0.364480 -5.496406e-06 0.000000e+00 3.872166e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 44 + CG2_Lyso_3 N_Lyso_6 1 0.000000e+00 1.361575e-06 ; 0.324467 -1.361575e-06 0.000000e+00 6.946875e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 45 CG2_Lyso_3 CA_Lyso_6 1 8.271293e-03 1.380161e-04 ; 0.505506 1.239244e-01 2.269573e-01 2.090794e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 46 CG2_Lyso_3 CB_Lyso_6 1 3.897795e-03 2.011287e-05 ; 0.415696 1.888443e-01 5.293775e-01 1.398296e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 47 CG2_Lyso_3 CG_Lyso_6 1 4.974168e-03 4.122004e-05 ; 0.449847 1.500626e-01 3.115832e-01 1.735822e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 48 CG2_Lyso_3 SD_Lyso_6 1 2.221211e-03 6.255129e-06 ; 0.375786 1.971893e-01 4.178456e-01 9.399628e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 21 49 CG2_Lyso_3 CE_Lyso_6 1 0.000000e+00 7.204935e-06 ; 0.372794 -7.204935e-06 2.354039e-02 1.461502e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 50 - CG2_Lyso_3 C_Lyso_6 1 0.000000e+00 7.278242e-06 ; 0.373109 -7.278242e-06 5.065500e-05 1.733712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 51 + CG2_Lyso_3 C_Lyso_6 1 0.000000e+00 4.859759e-06 ; 0.360760 -4.859759e-06 5.065500e-05 1.733712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 51 + CG2_Lyso_3 O_Lyso_6 1 0.000000e+00 1.622287e-06 ; 0.329239 -1.622287e-06 0.000000e+00 2.410547e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 52 CG2_Lyso_3 N_Lyso_7 1 2.149350e-03 1.497424e-05 ; 0.437025 7.712750e-02 6.355970e-03 4.424775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 53 CG2_Lyso_3 CA_Lyso_7 1 1.356863e-02 2.597859e-04 ; 0.517226 1.771725e-01 4.990241e-02 1.650045e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 54 CG2_Lyso_3 CB_Lyso_7 1 1.155680e-02 1.315495e-04 ; 0.474288 2.538203e-01 2.310037e-01 1.747632e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 55 CG2_Lyso_3 CG_Lyso_7 1 5.167494e-03 2.898488e-05 ; 0.421517 2.303184e-01 5.571293e-01 6.625092e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 56 CG2_Lyso_3 CD1_Lyso_7 1 1.704692e-03 3.669265e-06 ; 0.359326 1.979943e-01 2.013005e-01 4.458735e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 57 CG2_Lyso_3 CD2_Lyso_7 1 1.704692e-03 3.669265e-06 ; 0.359326 1.979943e-01 2.013005e-01 4.458735e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 58 - CG2_Lyso_3 CG_Lyso_67 1 0.000000e+00 6.944446e-06 ; 0.371652 -6.944446e-06 6.682750e-05 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 522 CG2_Lyso_3 CD1_Lyso_67 1 7.263471e-03 5.223759e-05 ; 0.439346 2.524906e-01 1.856464e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 523 CG2_Lyso_3 CD2_Lyso_67 1 7.263471e-03 5.223759e-05 ; 0.439346 2.524906e-01 1.856464e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 524 CG2_Lyso_3 CE1_Lyso_67 1 2.874891e-03 6.274818e-06 ; 0.360161 3.292923e-01 8.137976e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 525 CG2_Lyso_3 CE2_Lyso_67 1 2.874891e-03 6.274818e-06 ; 0.360161 3.292923e-01 8.137976e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 526 CG2_Lyso_3 CZ_Lyso_67 1 2.627605e-03 5.275024e-06 ; 0.355176 3.272168e-01 7.819365e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 527 - CG2_Lyso_3 CB_Lyso_68 1 0.000000e+00 1.613018e-05 ; 0.398691 -1.613018e-05 1.050700e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 532 CG2_Lyso_3 OD1_Lyso_68 1 1.375882e-03 2.830002e-06 ; 0.356616 1.672306e-01 3.598912e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 534 CG2_Lyso_3 CA_Lyso_71 1 1.247968e-02 2.362015e-04 ; 0.516234 1.648406e-01 3.437143e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 556 CG2_Lyso_3 CB_Lyso_71 1 1.073270e-02 9.045772e-05 ; 0.451117 3.183555e-01 6.593521e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 557 @@ -9163,7 +9192,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 CB_Lyso_97 1 1.445799e-02 3.715425e-05 ; 0.370098 1.406524e+00 7.489423e-01 1.308100e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 21 760 CG2_Lyso_3 C_Lyso_97 1 2.205547e-02 9.621115e-05 ; 0.404220 1.264001e+00 3.445643e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 761 CG2_Lyso_3 O_Lyso_97 1 7.967324e-03 1.237504e-05 ; 0.340308 1.282385e+00 3.743827e-01 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 21 762 - CG2_Lyso_3 N_Lyso_98 1 0.000000e+00 2.837548e-06 ; 0.344941 -2.837548e-06 9.066800e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 21 763 CG2_Lyso_3 CA_Lyso_98 1 2.114611e-02 3.976057e-04 ; 0.515668 2.811566e-01 4.075515e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 764 CG2_Lyso_3 CA_Lyso_100 1 7.427071e-02 1.065368e-03 ; 0.492924 1.294420e+00 3.952891e-01 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 774 CG2_Lyso_3 CB_Lyso_100 1 2.691070e-02 1.277229e-04 ; 0.409943 1.417493e+00 6.890127e-01 5.279750e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 775 @@ -9174,22 +9202,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 N_Lyso_101 1 2.219213e-02 1.121957e-04 ; 0.414282 1.097392e+00 1.624035e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 21 781 CG2_Lyso_3 CA_Lyso_101 1 6.333883e-02 7.753291e-04 ; 0.480068 1.293582e+00 3.937961e-01 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 782 CG2_Lyso_3 CB_Lyso_101 1 4.139292e-02 3.643866e-04 ; 0.454401 1.175519e+00 2.310907e-01 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 21 783 - CG2_Lyso_3 CG_Lyso_101 1 0.000000e+00 4.765437e-06 ; 0.360171 -4.765437e-06 1.082535e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 784 CG2_Lyso_3 ND2_Lyso_101 1 1.332883e-02 1.034523e-04 ; 0.444964 4.293227e-01 7.956015e-03 5.031050e-04 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 21 786 - CG2_Lyso_3 CB_Lyso_104 1 0.000000e+00 1.499118e-05 ; 0.396266 -1.499118e-05 1.488150e-04 7.283800e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 21 806 - CG2_Lyso_3 CG_Lyso_104 1 0.000000e+00 8.886219e-07 ; 0.313131 -8.886219e-07 5.125025e-04 1.660925e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 807 + CG2_Lyso_3 CG_Lyso_104 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 5.125025e-04 1.660925e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 807 CG2_Lyso_3 CD1_Lyso_104 1 6.858318e-03 3.819888e-05 ; 0.421023 3.078396e-01 3.250121e-02 8.096745e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 808 CG2_Lyso_3 CD2_Lyso_104 1 6.858318e-03 3.819888e-05 ; 0.421023 3.078396e-01 3.250121e-02 8.096745e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 809 CG2_Lyso_3 CE1_Lyso_104 1 2.485640e-03 7.933477e-06 ; 0.383711 1.946942e-01 6.447414e-02 2.676971e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 810 CG2_Lyso_3 CE2_Lyso_104 1 2.485640e-03 7.933477e-06 ; 0.383711 1.946942e-01 6.447414e-02 2.676971e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 811 CG2_Lyso_3 CZ_Lyso_104 1 0.000000e+00 4.484801e-05 ; 0.434155 -4.484801e-05 1.045763e-02 3.371658e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 812 - CG2_Lyso_3 CZ2_Lyso_158 1 0.000000e+00 5.424936e-06 ; 0.364082 -5.424936e-06 4.207575e-04 1.207500e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1245 CG2_Lyso_3 CZ3_Lyso_158 1 5.012058e-03 3.806446e-05 ; 0.443354 1.649881e-01 2.412170e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1246 CG2_Lyso_3 CH2_Lyso_158 1 1.410269e-02 8.428487e-05 ; 0.425998 5.899218e-01 1.642806e-02 4.121325e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1247 CD_Lyso_3 C_Lyso_3 1 0.000000e+00 2.620730e-06 ; 0.342664 -2.620730e-06 8.518441e-01 9.507596e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 23 CD_Lyso_3 O_Lyso_3 1 0.000000e+00 1.469676e-06 ; 0.326539 -1.469676e-06 3.970195e-01 2.372925e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 24 CD_Lyso_3 N_Lyso_4 1 0.000000e+00 4.771947e-05 ; 0.436407 -4.771947e-05 2.624835e-01 2.459409e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 22 25 CD_Lyso_3 CA_Lyso_4 1 0.000000e+00 8.934752e-05 ; 0.459822 -8.934752e-05 2.137599e-01 1.602228e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 26 + CD_Lyso_3 CB_Lyso_4 1 0.000000e+00 6.833934e-06 ; 0.371155 -6.833934e-06 0.000000e+00 2.343541e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 27 + CD_Lyso_3 CG_Lyso_4 1 0.000000e+00 1.631523e-06 ; 0.329394 -1.631523e-06 0.000000e+00 6.787152e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 28 + CD_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.199132e-06 ; 0.348406 -3.199132e-06 0.000000e+00 1.280462e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 29 + CD_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.199132e-06 ; 0.348406 -3.199132e-06 0.000000e+00 1.280462e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 30 + CD_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.868364e-06 ; 0.353965 -3.868364e-06 0.000000e+00 1.164675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 31 + CD_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.868364e-06 ; 0.353965 -3.868364e-06 0.000000e+00 1.164675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 32 + CD_Lyso_3 CZ_Lyso_4 1 0.000000e+00 2.727583e-06 ; 0.343807 -2.727583e-06 0.000000e+00 8.137360e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 33 + CD_Lyso_3 C_Lyso_4 1 0.000000e+00 3.012260e-06 ; 0.346663 -3.012260e-06 0.000000e+00 3.324630e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 34 + CD_Lyso_3 O_Lyso_4 1 0.000000e+00 1.730238e-06 ; 0.331011 -1.730238e-06 0.000000e+00 4.097754e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 35 + CD_Lyso_3 N_Lyso_5 1 0.000000e+00 1.410726e-06 ; 0.325427 -1.410726e-06 0.000000e+00 9.343965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 22 36 + CD_Lyso_3 CA_Lyso_5 1 0.000000e+00 1.536784e-05 ; 0.397086 -1.536784e-05 0.000000e+00 3.032977e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 37 + CD_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.067243e-05 ; 0.385202 -1.067243e-05 0.000000e+00 2.731347e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 38 + CD_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.284893e-05 ; 0.391206 -1.284893e-05 0.000000e+00 3.632703e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 39 + CD_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.005890e-06 ; 0.354997 -4.005890e-06 0.000000e+00 1.987419e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 40 + CD_Lyso_3 OE1_Lyso_5 1 0.000000e+00 1.958999e-06 ; 0.334454 -1.958999e-06 0.000000e+00 1.255676e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 22 41 + CD_Lyso_3 OE2_Lyso_5 1 0.000000e+00 1.958999e-06 ; 0.334454 -1.958999e-06 0.000000e+00 1.255676e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 22 42 + CD_Lyso_3 C_Lyso_5 1 0.000000e+00 2.494780e-06 ; 0.341260 -2.494780e-06 0.000000e+00 8.167632e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 43 + CD_Lyso_3 O_Lyso_5 1 0.000000e+00 2.358401e-06 ; 0.339666 -2.358401e-06 0.000000e+00 1.425664e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 44 CD_Lyso_3 CA_Lyso_6 1 1.039963e-02 1.547451e-04 ; 0.495945 1.747265e-01 2.468706e-01 8.556280e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 46 CD_Lyso_3 CB_Lyso_6 1 3.059786e-03 1.149694e-05 ; 0.394290 2.035822e-01 3.503109e-01 6.968240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 47 CD_Lyso_3 CG_Lyso_6 1 4.053607e-03 2.226679e-05 ; 0.420052 1.844869e-01 3.244768e-01 9.320332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 48 @@ -9208,7 +9251,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_3 CB_Lyso_71 1 1.031727e-02 8.518089e-05 ; 0.449569 3.124118e-01 5.880927e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 557 CD_Lyso_3 CG1_Lyso_71 1 3.031417e-03 7.265559e-06 ; 0.365823 3.162004e-01 6.325687e-01 9.250000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 22 558 CD_Lyso_3 CG2_Lyso_71 1 3.031417e-03 7.265559e-06 ; 0.365823 3.162004e-01 6.325687e-01 9.250000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 22 559 - CD_Lyso_3 OH_Lyso_88 1 0.000000e+00 2.118514e-06 ; 0.336643 -2.118514e-06 1.000047e-03 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 22 691 CD_Lyso_3 O_Lyso_93 1 2.520355e-03 1.239873e-05 ; 0.412401 1.280814e-01 2.041945e-03 2.226575e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 22 728 CD_Lyso_3 CA_Lyso_96 1 3.902339e-02 7.821544e-04 ; 0.521188 4.867404e-01 1.031041e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 748 CD_Lyso_3 CB_Lyso_96 1 1.563753e-02 2.210350e-04 ; 0.491717 2.765765e-01 3.992107e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 749 @@ -9233,10 +9275,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_3 CA_Lyso_101 1 1.619317e-02 5.952953e-05 ; 0.392856 1.101213e+00 4.130838e-01 2.863270e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 782 CD_Lyso_3 CB_Lyso_101 1 1.343511e-02 3.730960e-05 ; 0.374912 1.209490e+00 3.902635e-01 1.659130e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 783 CD_Lyso_3 CG_Lyso_101 1 2.389869e-02 1.354564e-04 ; 0.422251 1.054116e+00 1.664507e-01 1.427097e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 784 - CD_Lyso_3 OD1_Lyso_101 1 0.000000e+00 2.453629e-06 ; 0.340788 -2.453629e-06 1.591750e-05 1.020700e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 22 785 CD_Lyso_3 ND2_Lyso_101 1 1.338733e-02 5.700490e-05 ; 0.402596 7.859874e-01 1.988859e-01 5.721347e-03 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 22 786 - CD_Lyso_3 C_Lyso_101 1 0.000000e+00 5.158492e-06 ; 0.362558 -5.158492e-06 6.163700e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 787 - CD_Lyso_3 CB_Lyso_104 1 0.000000e+00 4.820437e-06 ; 0.360515 -4.820437e-06 5.116950e-04 4.619750e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 806 + CD_Lyso_3 CA_Lyso_104 1 0.000000e+00 3.113668e-06 ; 0.347621 -3.113668e-06 0.000000e+00 1.743437e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 805 + CD_Lyso_3 CB_Lyso_104 1 0.000000e+00 3.449929e-06 ; 0.350605 -3.449929e-06 5.116950e-04 4.619750e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 806 + CD_Lyso_3 CG_Lyso_104 1 0.000000e+00 1.504382e-06 ; 0.327175 -1.504382e-06 0.000000e+00 7.390505e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 807 CD_Lyso_3 CD1_Lyso_104 1 0.000000e+00 1.245908e-05 ; 0.390203 -1.245908e-05 2.303000e-02 2.802798e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 808 CD_Lyso_3 CD2_Lyso_104 1 0.000000e+00 1.245908e-05 ; 0.390203 -1.245908e-05 2.303000e-02 2.802798e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 809 CD_Lyso_3 CE1_Lyso_104 1 0.000000e+00 1.954121e-05 ; 0.405116 -1.954121e-05 3.053160e-02 6.993839e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 810 @@ -9250,11 +9292,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_3 CD2_Lyso_4 1 0.000000e+00 2.107452e-05 ; 0.407674 -2.107452e-05 1.373775e-01 5.114740e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 30 C_Lyso_3 CE1_Lyso_4 1 0.000000e+00 1.846978e-06 ; 0.332817 -1.846978e-06 1.622717e-03 8.978815e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 31 C_Lyso_3 CE2_Lyso_4 1 0.000000e+00 1.846978e-06 ; 0.332817 -1.846978e-06 1.622717e-03 8.978815e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 32 + C_Lyso_3 CZ_Lyso_4 1 0.000000e+00 8.979273e-07 ; 0.313403 -8.979273e-07 0.000000e+00 9.023965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 33 C_Lyso_3 O_Lyso_4 1 0.000000e+00 3.526261e-06 ; 0.351245 -3.526261e-06 9.999955e-01 8.914198e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 23 35 C_Lyso_3 N_Lyso_5 1 0.000000e+00 8.430508e-07 ; 0.311761 -8.430508e-07 9.999900e-01 9.457389e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 23 36 C_Lyso_3 CA_Lyso_5 1 0.000000e+00 3.777707e-06 ; 0.353266 -3.777707e-06 1.000000e+00 7.563072e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 37 C_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.381122e-05 ; 0.393568 -1.381122e-05 3.236487e-01 1.833870e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 38 + C_Lyso_3 CG_Lyso_5 1 0.000000e+00 5.606706e-06 ; 0.365084 -5.606706e-06 0.000000e+00 1.645483e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 39 + C_Lyso_3 CD_Lyso_5 1 0.000000e+00 3.107397e-06 ; 0.347563 -3.107397e-06 0.000000e+00 5.187995e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 40 + C_Lyso_3 OE1_Lyso_5 1 0.000000e+00 7.121261e-07 ; 0.307407 -7.121261e-07 0.000000e+00 2.187665e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 23 41 + C_Lyso_3 OE2_Lyso_5 1 0.000000e+00 7.121261e-07 ; 0.307407 -7.121261e-07 0.000000e+00 2.187665e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 23 42 C_Lyso_3 C_Lyso_5 1 3.498969e-03 1.508136e-05 ; 0.403413 2.029455e-01 9.918241e-01 1.997214e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 43 + C_Lyso_3 O_Lyso_5 1 0.000000e+00 4.369460e-07 ; 0.295145 -4.369460e-07 0.000000e+00 1.747165e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 23 44 C_Lyso_3 N_Lyso_6 1 1.876064e-03 2.635287e-06 ; 0.334655 3.338931e-01 1.000000e+00 1.620557e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 23 45 C_Lyso_3 CA_Lyso_6 1 4.403796e-03 1.569908e-05 ; 0.390848 3.088304e-01 9.999801e-01 2.624847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 46 C_Lyso_3 CB_Lyso_6 1 2.497023e-03 4.945732e-06 ; 0.354379 3.151770e-01 9.999901e-01 2.323112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 47 @@ -9268,25 +9316,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_3 CG_Lyso_7 1 9.779110e-03 7.119570e-05 ; 0.440243 3.358032e-01 9.224182e-01 6.215350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 56 C_Lyso_3 CD1_Lyso_7 1 5.669814e-03 2.674370e-05 ; 0.409520 3.005081e-01 4.677000e-01 4.895975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 57 C_Lyso_3 CD2_Lyso_7 1 5.669814e-03 2.674370e-05 ; 0.409520 3.005081e-01 4.677000e-01 4.895975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 58 - C_Lyso_3 CD_Lyso_29 1 0.000000e+00 9.475623e-06 ; 0.381403 -9.475623e-06 2.010000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 242 C_Lyso_3 CD1_Lyso_67 1 5.665016e-03 2.803092e-05 ; 0.412800 2.862232e-01 3.552950e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 523 C_Lyso_3 CD2_Lyso_67 1 5.665016e-03 2.803092e-05 ; 0.412800 2.862232e-01 3.552950e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 524 C_Lyso_3 CE1_Lyso_67 1 1.904568e-03 2.739937e-06 ; 0.335988 3.309728e-01 8.405435e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 525 C_Lyso_3 CE2_Lyso_67 1 1.904568e-03 2.739937e-06 ; 0.335988 3.309728e-01 8.405435e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 526 C_Lyso_3 CZ_Lyso_67 1 1.985400e-03 2.961361e-06 ; 0.338019 3.327705e-01 8.701290e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 527 - C_Lyso_3 CB_Lyso_97 1 0.000000e+00 4.993168e-06 ; 0.361575 -4.993168e-06 7.811300e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 23 760 O_Lyso_3 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 24 O_Lyso_3 CB_Lyso_4 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999873e-01 9.999695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 27 O_Lyso_3 CG_Lyso_4 1 0.000000e+00 2.369459e-06 ; 0.339798 -2.369459e-06 1.443267e-03 3.792642e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 28 - O_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.019970e-06 ; 0.346737 -3.019970e-06 3.276250e-04 2.018164e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 29 - O_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.019970e-06 ; 0.346737 -3.019970e-06 3.276250e-04 2.018164e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 30 + O_Lyso_3 CD1_Lyso_4 1 0.000000e+00 2.518692e-06 ; 0.341532 -2.518692e-06 0.000000e+00 2.075410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 29 + O_Lyso_3 CD2_Lyso_4 1 0.000000e+00 2.518692e-06 ; 0.341532 -2.518692e-06 0.000000e+00 2.075410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 30 + O_Lyso_3 CE1_Lyso_4 1 0.000000e+00 6.883920e-07 ; 0.306539 -6.883920e-07 0.000000e+00 3.618840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 31 + O_Lyso_3 CE2_Lyso_4 1 0.000000e+00 6.883920e-07 ; 0.306539 -6.883920e-07 0.000000e+00 3.618840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 32 + O_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.735299e-07 ; 0.291313 -3.735299e-07 0.000000e+00 1.148267e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 33 O_Lyso_3 C_Lyso_4 1 0.000000e+00 3.911179e-07 ; 0.292433 -3.911179e-07 9.999998e-01 9.773991e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 34 O_Lyso_3 O_Lyso_4 1 0.000000e+00 1.811869e-06 ; 0.332285 -1.811869e-06 1.000000e+00 8.516813e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 24 35 O_Lyso_3 N_Lyso_5 1 0.000000e+00 1.731803e-06 ; 0.331036 -1.731803e-06 9.999673e-01 5.915144e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 36 O_Lyso_3 CA_Lyso_5 1 0.000000e+00 4.094049e-06 ; 0.355642 -4.094049e-06 9.996313e-01 4.546412e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 24 37 - O_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.853531e-06 ; 0.345103 -2.853531e-06 3.855775e-04 1.944303e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 38 - O_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 41 - O_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 42 + O_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.447389e-06 ; 0.340716 -2.447389e-06 3.855775e-04 1.944303e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 38 + O_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.732954e-06 ; 0.352916 -3.732954e-06 0.000000e+00 1.881320e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 39 + O_Lyso_3 CD_Lyso_5 1 0.000000e+00 5.153980e-07 ; 0.299235 -5.153980e-07 0.000000e+00 2.755606e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 40 + O_Lyso_3 OE1_Lyso_5 1 0.000000e+00 4.262865e-06 ; 0.356841 -4.262865e-06 0.000000e+00 4.847215e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 24 41 + O_Lyso_3 OE2_Lyso_5 1 0.000000e+00 4.262865e-06 ; 0.356841 -4.262865e-06 0.000000e+00 4.847215e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 24 42 O_Lyso_3 C_Lyso_5 1 1.722696e-03 3.443108e-06 ; 0.354914 2.154798e-01 9.535047e-01 1.508566e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 43 O_Lyso_3 O_Lyso_5 1 2.662703e-03 1.631153e-05 ; 0.427755 1.086653e-01 5.123817e-01 6.331124e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 24 44 O_Lyso_3 N_Lyso_6 1 5.550666e-04 2.660273e-07 ; 0.279746 2.895370e-01 1.000000e+00 3.804937e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 45 @@ -9304,7 +9355,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 CD1_Lyso_7 1 1.182785e-03 1.128498e-06 ; 0.313761 3.099207e-01 5.605681e-01 9.435475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 57 O_Lyso_3 CD2_Lyso_7 1 1.182785e-03 1.128498e-06 ; 0.313761 3.099207e-01 5.605681e-01 9.435475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 58 O_Lyso_3 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 60 - O_Lyso_3 N_Lyso_8 1 0.000000e+00 7.636702e-07 ; 0.309202 -7.636702e-07 3.012000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 61 O_Lyso_3 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 71 O_Lyso_3 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 79 O_Lyso_3 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 84 @@ -9334,7 +9384,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 224 O_Lyso_3 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 232 O_Lyso_3 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 236 - O_Lyso_3 CD_Lyso_29 1 0.000000e+00 1.650483e-06 ; 0.329712 -1.650483e-06 7.618600e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 242 O_Lyso_3 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 244 O_Lyso_3 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 248 O_Lyso_3 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 258 @@ -9399,8 +9448,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 551 O_Lyso_3 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 552 O_Lyso_3 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 554 - O_Lyso_3 CG1_Lyso_71 1 0.000000e+00 2.523266e-06 ; 0.341584 -2.523266e-06 1.710000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 558 - O_Lyso_3 CG2_Lyso_71 1 0.000000e+00 2.523266e-06 ; 0.341584 -2.523266e-06 1.710000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 559 O_Lyso_3 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 561 O_Lyso_3 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 566 O_Lyso_3 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 567 @@ -9525,40 +9572,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_4 CZ_Lyso_4 1 0.000000e+00 6.793662e-06 ; 0.370973 -6.793662e-06 8.144290e-03 2.159936e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 33 N_Lyso_4 CA_Lyso_5 1 0.000000e+00 4.335154e-06 ; 0.357342 -4.335154e-06 1.000000e+00 9.999366e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 37 N_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.795640e-06 ; 0.366093 -5.795640e-06 3.692993e-01 2.222643e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 38 - N_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.940950e-06 ; 0.345972 -2.940950e-06 1.383882e-03 1.247529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 39 + N_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.918269e-06 ; 0.345749 -2.918269e-06 1.383882e-03 1.247529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 39 N_Lyso_4 C_Lyso_5 1 2.221164e-03 1.110411e-05 ; 0.413508 1.110753e-01 3.730684e-01 4.400841e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 43 + N_Lyso_4 O_Lyso_5 1 0.000000e+00 2.369470e-07 ; 0.280471 -2.369470e-07 0.000000e+00 1.983335e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 25 44 N_Lyso_4 N_Lyso_6 1 3.719645e-03 1.161445e-05 ; 0.382310 2.978135e-01 8.055036e-01 2.613657e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 25 45 N_Lyso_4 CA_Lyso_6 1 1.290477e-02 1.294723e-04 ; 0.464413 3.215615e-01 8.227280e-01 1.690347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 46 N_Lyso_4 CB_Lyso_6 1 8.509592e-03 6.357889e-05 ; 0.442148 2.847375e-01 3.452809e-01 9.687000e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 47 - N_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.957468e-06 ; 0.354638 -3.957468e-06 1.038150e-03 1.712985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 48 - N_Lyso_4 N_Lyso_7 1 0.000000e+00 8.805182e-07 ; 0.312892 -8.805182e-07 1.385705e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 25 53 + N_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.773275e-06 ; 0.353232 -3.773275e-06 1.038150e-03 1.712985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 48 + N_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.927466e-06 ; 0.345839 -2.927466e-06 0.000000e+00 2.237652e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 25 50 N_Lyso_4 CA_Lyso_7 1 5.722358e-03 6.898932e-05 ; 0.478852 1.186610e-01 1.413437e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 54 N_Lyso_4 CB_Lyso_7 1 6.665029e-03 5.178874e-05 ; 0.445047 2.144414e-01 8.927102e-02 1.237300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 55 N_Lyso_4 CG_Lyso_7 1 7.790526e-03 8.245715e-05 ; 0.468573 1.840116e-01 4.970608e-02 4.164375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 56 - N_Lyso_4 CD_Lyso_29 1 0.000000e+00 2.905519e-06 ; 0.345622 -2.905519e-06 9.776900e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 25 242 N_Lyso_4 CG_Lyso_67 1 1.858888e-03 9.041580e-06 ; 0.411622 9.554374e-02 9.059117e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 522 N_Lyso_4 CD1_Lyso_67 1 3.016746e-03 7.015570e-06 ; 0.363988 3.243057e-01 7.393380e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 523 N_Lyso_4 CD2_Lyso_67 1 3.016746e-03 7.015570e-06 ; 0.363988 3.243057e-01 7.393380e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 524 N_Lyso_4 CE1_Lyso_67 1 9.564530e-04 6.892594e-07 ; 0.299424 3.318063e-01 8.541324e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 525 N_Lyso_4 CE2_Lyso_67 1 9.564530e-04 6.892594e-07 ; 0.299424 3.318063e-01 8.541324e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 526 N_Lyso_4 CZ_Lyso_67 1 1.520394e-03 1.746147e-06 ; 0.323609 3.309568e-01 8.402835e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 527 - N_Lyso_4 OD1_Lyso_68 1 0.000000e+00 6.598351e-07 ; 0.305459 -6.598351e-07 1.240475e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 25 534 - N_Lyso_4 ND2_Lyso_68 1 0.000000e+00 1.807061e-06 ; 0.332211 -1.807061e-06 3.925475e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 25 535 CA_Lyso_4 CE1_Lyso_4 1 0.000000e+00 1.746936e-05 ; 0.401350 -1.746936e-05 9.999920e-01 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 31 CA_Lyso_4 CE2_Lyso_4 1 0.000000e+00 1.746936e-05 ; 0.401350 -1.746936e-05 9.999920e-01 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 32 CA_Lyso_4 CZ_Lyso_4 1 0.000000e+00 1.594554e-05 ; 0.398309 -1.594554e-05 1.000000e+00 9.994725e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 33 CA_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.292880e-05 ; 0.440191 -5.292880e-05 9.999892e-01 9.999959e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 38 CA_Lyso_4 CG_Lyso_5 1 0.000000e+00 7.058798e-05 ; 0.450880 -7.058798e-05 5.507977e-01 8.616241e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 39 CA_Lyso_4 CD_Lyso_5 1 0.000000e+00 4.649602e-05 ; 0.435463 -4.649602e-05 4.306647e-02 5.623411e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 40 - CA_Lyso_4 OE1_Lyso_5 1 0.000000e+00 3.591131e-06 ; 0.351778 -3.591131e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 41 - CA_Lyso_4 OE2_Lyso_5 1 0.000000e+00 3.591131e-06 ; 0.351778 -3.591131e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 42 + CA_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.060670e-06 ; 0.335867 -2.060670e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 41 + CA_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.060670e-06 ; 0.335867 -2.060670e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 42 CA_Lyso_4 C_Lyso_5 1 0.000000e+00 1.018275e-05 ; 0.383697 -1.018275e-05 9.999808e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 43 CA_Lyso_4 O_Lyso_5 1 0.000000e+00 6.638140e-05 ; 0.448577 -6.638140e-05 3.632599e-02 7.220475e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 44 CA_Lyso_4 N_Lyso_6 1 0.000000e+00 3.643381e-06 ; 0.352202 -3.643381e-06 1.000000e+00 4.038077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 45 CA_Lyso_4 CA_Lyso_6 1 0.000000e+00 2.231176e-05 ; 0.409617 -2.231176e-05 1.000000e+00 3.796248e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 46 CA_Lyso_4 CB_Lyso_6 1 8.822794e-03 1.589712e-04 ; 0.512018 1.224147e-01 9.736125e-01 9.233567e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 47 CA_Lyso_4 CG_Lyso_6 1 0.000000e+00 2.317148e-05 ; 0.410909 -2.317148e-05 2.323625e-03 1.142187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 48 + CA_Lyso_4 SD_Lyso_6 1 0.000000e+00 7.119792e-06 ; 0.372425 -7.119792e-06 0.000000e+00 1.769298e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 26 49 + CA_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.711620e-05 ; 0.400667 -1.711620e-05 0.000000e+00 4.021404e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 26 50 CA_Lyso_4 C_Lyso_6 1 1.049651e-02 1.491577e-04 ; 0.492153 1.846650e-01 5.771990e-01 1.652286e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 51 + CA_Lyso_4 O_Lyso_6 1 0.000000e+00 2.355962e-06 ; 0.339636 -2.355962e-06 0.000000e+00 2.359640e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 52 CA_Lyso_4 N_Lyso_7 1 7.271421e-03 4.081701e-05 ; 0.421571 3.238452e-01 9.992532e-01 1.964765e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 53 CA_Lyso_4 CA_Lyso_7 1 1.174497e-02 1.378826e-04 ; 0.476734 2.501119e-01 9.999293e-01 8.124402e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 54 CA_Lyso_4 CB_Lyso_7 1 7.178799e-03 5.116618e-05 ; 0.438687 2.518028e-01 9.997893e-01 7.863198e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 55 @@ -9575,7 +9623,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_4 CZ_Lyso_8 1 5.452600e-03 5.149795e-05 ; 0.459760 1.443302e-01 2.316291e-02 6.228300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 67 CA_Lyso_4 NH1_Lyso_8 1 2.161472e-03 1.010559e-05 ; 0.408917 1.155787e-01 1.601932e-02 1.732832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 68 CA_Lyso_4 NH2_Lyso_8 1 2.161472e-03 1.010559e-05 ; 0.408917 1.155787e-01 1.601932e-02 1.732832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 69 - CA_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.366253e-04 ; 0.476388 -1.366253e-04 1.197500e-06 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 238 CA_Lyso_4 CB_Lyso_29 1 2.322496e-02 6.669211e-04 ; 0.553376 2.021973e-01 7.053206e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 239 CA_Lyso_4 CG1_Lyso_29 1 1.736470e-02 2.803064e-04 ; 0.502722 2.689315e-01 2.547315e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 240 CA_Lyso_4 CG2_Lyso_29 1 7.385935e-03 1.257279e-04 ; 0.507190 1.084724e-01 1.161797e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 26 241 @@ -9594,7 +9641,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_4 CE1_Lyso_67 1 1.101851e-03 8.927024e-07 ; 0.305326 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 525 CA_Lyso_4 CE2_Lyso_67 1 1.101851e-03 8.927024e-07 ; 0.305326 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 526 CA_Lyso_4 CZ_Lyso_67 1 1.603265e-03 1.891179e-06 ; 0.325053 3.397955e-01 9.960732e-01 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 527 - CA_Lyso_4 CA_Lyso_68 1 0.000000e+00 1.002746e-04 ; 0.464265 -1.002746e-04 4.506250e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 531 CA_Lyso_4 OD1_Lyso_68 1 2.969386e-03 1.961874e-05 ; 0.433179 1.123576e-01 1.251983e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 534 CA_Lyso_4 ND2_Lyso_68 1 6.102472e-03 7.311085e-05 ; 0.478350 1.273414e-01 1.670392e-02 5.012500e-06 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 26 535 CA_Lyso_4 CB_Lyso_71 1 2.095357e-02 6.275225e-04 ; 0.557265 1.749148e-01 4.172416e-02 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 557 @@ -9605,14 +9651,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CB_Lyso_5 1 0.000000e+00 1.595126e-05 ; 0.398321 -1.595126e-05 9.932921e-01 5.153387e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 38 CB_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.813732e-05 ; 0.417613 -2.813732e-05 5.041148e-01 1.526829e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 39 CB_Lyso_4 CD_Lyso_5 1 0.000000e+00 1.841537e-05 ; 0.403118 -1.841537e-05 2.332574e-02 8.630425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 40 - CB_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.001763e-06 ; 0.335056 -2.001763e-06 5.419125e-04 2.390245e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 41 - CB_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.001763e-06 ; 0.335056 -2.001763e-06 5.419125e-04 2.390245e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 42 + CB_Lyso_4 OE1_Lyso_5 1 0.000000e+00 1.752165e-06 ; 0.331358 -1.752165e-06 1.232500e-06 2.336097e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 41 + CB_Lyso_4 OE2_Lyso_5 1 0.000000e+00 1.752165e-06 ; 0.331358 -1.752165e-06 1.232500e-06 2.336097e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 42 CB_Lyso_4 C_Lyso_5 1 0.000000e+00 9.802026e-05 ; 0.463386 -9.802026e-05 2.299145e-02 5.501698e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 43 - CB_Lyso_4 CA_Lyso_7 1 0.000000e+00 2.153317e-05 ; 0.408406 -2.153317e-05 4.174625e-04 1.309941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 54 + CB_Lyso_4 O_Lyso_5 1 0.000000e+00 1.893474e-06 ; 0.333507 -1.893474e-06 0.000000e+00 2.182189e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 44 + CB_Lyso_4 N_Lyso_6 1 0.000000e+00 2.993489e-06 ; 0.346483 -2.993489e-06 0.000000e+00 7.844907e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 45 + CB_Lyso_4 CA_Lyso_6 1 0.000000e+00 2.516024e-05 ; 0.413739 -2.516024e-05 0.000000e+00 1.092337e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 46 + CB_Lyso_4 CB_Lyso_6 1 0.000000e+00 1.108533e-05 ; 0.386422 -1.108533e-05 0.000000e+00 5.510064e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 47 + CB_Lyso_4 CG_Lyso_6 1 0.000000e+00 1.639532e-05 ; 0.399233 -1.639532e-05 0.000000e+00 7.211524e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 48 + CB_Lyso_4 SD_Lyso_6 1 0.000000e+00 9.010451e-06 ; 0.379806 -9.010451e-06 0.000000e+00 2.243849e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 27 49 + CB_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.496190e-05 ; 0.396201 -1.496190e-05 0.000000e+00 4.689122e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 50 + CB_Lyso_4 C_Lyso_6 1 0.000000e+00 3.429540e-06 ; 0.350431 -3.429540e-06 0.000000e+00 1.968349e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 51 + CB_Lyso_4 O_Lyso_6 1 0.000000e+00 3.077126e-06 ; 0.347279 -3.077126e-06 0.000000e+00 2.772866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 52 + CB_Lyso_4 N_Lyso_7 1 0.000000e+00 4.067688e-06 ; 0.355450 -4.067688e-06 0.000000e+00 2.892780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 53 + CB_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.550927e-05 ; 0.397389 -1.550927e-05 4.174625e-04 1.309941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 54 CB_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.345212e-04 ; 0.475772 -1.345212e-04 9.884865e-03 9.535962e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 55 - CB_Lyso_4 CG_Lyso_7 1 0.000000e+00 3.128414e-05 ; 0.421318 -3.128414e-05 4.412825e-04 1.826271e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 56 - CB_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.705472e-05 ; 0.400547 -1.705472e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 57 - CB_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.705472e-05 ; 0.400547 -1.705472e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 58 + CB_Lyso_4 CG_Lyso_7 1 0.000000e+00 2.553007e-05 ; 0.414242 -2.553007e-05 4.412825e-04 1.826271e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 56 + CB_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.093447e-05 ; 0.385982 -1.093447e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 57 + CB_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.093447e-05 ; 0.385982 -1.093447e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 58 + CB_Lyso_4 O_Lyso_7 1 0.000000e+00 2.123779e-06 ; 0.336712 -2.123779e-06 0.000000e+00 2.046655e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 60 CB_Lyso_4 CB_Lyso_8 1 5.967712e-03 9.879737e-05 ; 0.504843 9.011775e-02 8.160955e-03 8.482550e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 63 CB_Lyso_4 CG_Lyso_8 1 1.129036e-02 1.544302e-04 ; 0.489032 2.063590e-01 1.011203e-01 1.906785e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 64 CB_Lyso_4 CD_Lyso_8 1 6.824664e-03 5.561382e-05 ; 0.448591 2.093726e-01 1.326785e-01 2.360910e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 65 @@ -9620,10 +9677,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CZ_Lyso_8 1 2.749250e-03 1.527816e-05 ; 0.420865 1.236794e-01 1.712131e-02 1.584717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 67 CB_Lyso_4 NH1_Lyso_8 1 6.918765e-04 1.235054e-06 ; 0.348292 9.689721e-02 1.605593e-02 2.488102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 68 CB_Lyso_4 NH2_Lyso_8 1 6.918765e-04 1.235054e-06 ; 0.348292 9.689721e-02 1.605593e-02 2.488102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 69 - CB_Lyso_4 CB_Lyso_29 1 0.000000e+00 3.368385e-05 ; 0.423921 -3.368385e-05 9.808375e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 239 CB_Lyso_4 CG1_Lyso_29 1 7.875029e-03 1.049973e-04 ; 0.486954 1.476612e-01 2.469619e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 240 CB_Lyso_4 CD_Lyso_29 1 1.030016e-02 8.975265e-05 ; 0.453629 2.955160e-01 4.248627e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 242 - CB_Lyso_4 CE_Lyso_60 1 0.000000e+00 1.743327e-05 ; 0.401281 -1.743327e-05 6.188525e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 467 CB_Lyso_4 CA_Lyso_64 1 1.492232e-02 1.742744e-04 ; 0.476321 3.194326e-01 6.731603e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 494 CB_Lyso_4 CB_Lyso_64 1 1.064318e-02 8.993093e-05 ; 0.451308 3.149008e-01 6.169453e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 495 CB_Lyso_4 CG_Lyso_64 1 4.070745e-03 1.255867e-05 ; 0.381544 3.298709e-01 8.229085e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 496 @@ -9638,8 +9693,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CE1_Lyso_67 1 1.700695e-03 2.127976e-06 ; 0.328264 3.398021e-01 9.961989e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 525 CB_Lyso_4 CE2_Lyso_67 1 1.700695e-03 2.127976e-06 ; 0.328264 3.398021e-01 9.961989e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 526 CB_Lyso_4 CZ_Lyso_67 1 4.126535e-03 1.273329e-05 ; 0.381557 3.343263e-01 8.965711e-01 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 527 - CB_Lyso_4 CA_Lyso_68 1 0.000000e+00 3.374333e-05 ; 0.423984 -3.374333e-05 9.689125e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 531 - CB_Lyso_4 CB_Lyso_68 1 0.000000e+00 3.049674e-05 ; 0.420424 -3.049674e-05 2.440000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 532 CB_Lyso_4 CG_Lyso_68 1 5.210448e-03 4.110292e-05 ; 0.446169 1.651268e-01 3.456125e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 533 CB_Lyso_4 OD1_Lyso_68 1 2.025013e-03 5.717723e-06 ; 0.375952 1.792968e-01 4.539498e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 534 CB_Lyso_4 ND2_Lyso_68 1 5.466011e-03 3.039585e-05 ; 0.420911 2.457349e-01 1.630155e-01 6.840000e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 27 535 @@ -9651,9 +9704,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.798333e-05 ; 0.417422 -2.798333e-05 2.660208e-02 4.582162e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 38 CG_Lyso_4 CG_Lyso_5 1 3.057884e-03 2.604371e-05 ; 0.451905 8.975926e-02 1.765993e-01 3.139593e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 39 CG_Lyso_4 CD_Lyso_5 1 2.886063e-03 1.761012e-05 ; 0.427474 1.182468e-01 1.402216e-02 1.418882e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 40 - CG_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.324833e-07 ; 0.308129 -7.324833e-07 7.778025e-04 5.684250e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 41 - CG_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.324833e-07 ; 0.308129 -7.324833e-07 7.778025e-04 5.684250e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 42 - CG_Lyso_4 CA_Lyso_8 1 0.000000e+00 1.839087e-05 ; 0.403073 -1.839087e-05 9.916000e-05 3.658975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 62 + CG_Lyso_4 C_Lyso_5 1 0.000000e+00 1.954920e-06 ; 0.334396 -1.954920e-06 0.000000e+00 1.106716e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 43 + CG_Lyso_4 O_Lyso_5 1 0.000000e+00 7.560727e-07 ; 0.308944 -7.560727e-07 0.000000e+00 9.278208e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 44 + CG_Lyso_4 N_Lyso_6 1 0.000000e+00 4.776549e-07 ; 0.297344 -4.776549e-07 0.000000e+00 5.890982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 28 45 + CG_Lyso_4 CA_Lyso_6 1 0.000000e+00 5.739214e-06 ; 0.365795 -5.739214e-06 0.000000e+00 1.526805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 46 + CG_Lyso_4 CB_Lyso_6 1 0.000000e+00 2.592787e-06 ; 0.342358 -2.592787e-06 0.000000e+00 1.056146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 47 + CG_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.097532e-06 ; 0.347471 -3.097532e-06 0.000000e+00 1.617925e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 48 + CG_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.067649e-06 ; 0.347190 -3.067649e-06 0.000000e+00 3.920765e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 28 49 + CG_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.579494e-06 ; 0.342211 -2.579494e-06 0.000000e+00 1.632778e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 50 + CG_Lyso_4 O_Lyso_6 1 0.000000e+00 9.748945e-07 ; 0.315558 -9.748945e-07 0.000000e+00 4.645052e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 52 + CG_Lyso_4 CB_Lyso_7 1 0.000000e+00 6.780967e-06 ; 0.370915 -6.780967e-06 0.000000e+00 2.286405e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 55 + CG_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.539098e-05 ; 0.397136 -1.539098e-05 0.000000e+00 4.654255e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 56 + CG_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.426412e-06 ; 0.364091 -5.426412e-06 0.000000e+00 3.798847e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 57 + CG_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.426412e-06 ; 0.364091 -5.426412e-06 0.000000e+00 3.798847e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 58 CG_Lyso_4 CB_Lyso_8 1 8.089134e-03 7.861498e-05 ; 0.461956 2.080840e-01 7.899179e-02 1.944725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 63 CG_Lyso_4 CG_Lyso_8 1 5.264340e-03 2.864181e-05 ; 0.419382 2.418952e-01 1.514053e-01 6.661200e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 64 CG_Lyso_4 CD_Lyso_8 1 2.344980e-03 5.570917e-06 ; 0.365285 2.467696e-01 1.662937e-01 1.179355e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 65 @@ -9664,9 +9727,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CG1_Lyso_29 1 6.976162e-03 5.466825e-05 ; 0.445677 2.225553e-01 1.043561e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 240 CG_Lyso_4 CD_Lyso_29 1 4.815246e-03 1.852173e-05 ; 0.395832 3.129648e-01 5.943843e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 242 CG_Lyso_4 CE_Lyso_60 1 2.748772e-03 2.268105e-05 ; 0.449525 8.328261e-02 7.155170e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 467 - CG_Lyso_4 NZ_Lyso_60 1 0.000000e+00 2.701540e-06 ; 0.343532 -2.701540e-06 1.108317e-03 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 28 468 - CG_Lyso_4 C_Lyso_63 1 0.000000e+00 2.912623e-06 ; 0.345693 -2.912623e-06 6.534800e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 491 - CG_Lyso_4 O_Lyso_63 1 0.000000e+00 1.398431e-06 ; 0.325190 -1.398431e-06 1.566750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 492 CG_Lyso_4 N_Lyso_64 1 2.728684e-03 1.280426e-05 ; 0.409167 1.453758e-01 2.363365e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 28 493 CG_Lyso_4 CA_Lyso_64 1 5.213837e-03 2.062541e-05 ; 0.397686 3.294977e-01 8.170198e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 494 CG_Lyso_4 CB_Lyso_64 1 3.831020e-03 1.115956e-05 ; 0.377910 3.287924e-01 8.060068e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 495 @@ -9675,7 +9735,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 OE1_Lyso_64 1 1.536110e-03 2.328273e-06 ; 0.338924 2.533673e-01 1.888048e-01 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 498 CG_Lyso_4 OE2_Lyso_64 1 1.536110e-03 2.328273e-06 ; 0.338924 2.533673e-01 1.888048e-01 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 499 CG_Lyso_4 C_Lyso_64 1 2.126327e-03 1.378872e-05 ; 0.431833 8.197395e-02 6.977237e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 500 - CG_Lyso_4 O_Lyso_64 1 0.000000e+00 1.109102e-06 ; 0.318968 -1.109102e-06 1.545725e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 501 CG_Lyso_4 CB_Lyso_67 1 7.727773e-03 4.605603e-05 ; 0.425800 3.241621e-01 7.372988e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 521 CG_Lyso_4 CG_Lyso_67 1 4.893561e-03 1.860920e-05 ; 0.395079 3.217084e-01 7.032952e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 522 CG_Lyso_4 CD1_Lyso_67 1 2.917313e-03 6.365236e-06 ; 0.360140 3.342655e-01 8.955232e-01 2.217500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 523 @@ -9683,7 +9742,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CE1_Lyso_67 1 3.500598e-03 9.226578e-06 ; 0.371663 3.320350e-01 8.579001e-01 2.498500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 525 CG_Lyso_4 CE2_Lyso_67 1 3.500598e-03 9.226578e-06 ; 0.371663 3.320350e-01 8.579001e-01 2.498500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 526 CG_Lyso_4 CZ_Lyso_67 1 5.004424e-03 2.211025e-05 ; 0.405079 2.831748e-01 3.350530e-01 2.497750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 527 - CG_Lyso_4 CB_Lyso_68 1 0.000000e+00 8.560862e-06 ; 0.378190 -8.560862e-06 1.444300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 532 CG_Lyso_4 OD1_Lyso_68 1 1.539304e-03 4.473835e-06 ; 0.377769 1.324063e-01 1.841388e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 534 CG_Lyso_4 ND2_Lyso_68 1 2.645847e-03 1.360909e-05 ; 0.415474 1.285999e-01 1.711335e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 28 535 CG_Lyso_4 CB_Lyso_71 1 9.292716e-03 1.107755e-04 ; 0.477951 1.948865e-01 6.127602e-02 2.498750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 557 @@ -9698,9 +9756,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CD_Lyso_5 1 1.235037e-03 2.792670e-06 ; 0.362290 1.365465e-01 7.515366e-02 5.430437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 40 CD1_Lyso_4 OE1_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 29 41 CD1_Lyso_4 OE2_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 29 42 - CD1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.685783e-05 ; 0.400160 -1.685783e-05 4.717050e-04 3.178512e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 54 + CD1_Lyso_4 C_Lyso_5 1 0.000000e+00 2.339786e-06 ; 0.339441 -2.339786e-06 0.000000e+00 1.025838e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 43 + CD1_Lyso_4 O_Lyso_5 1 0.000000e+00 2.134004e-06 ; 0.336847 -2.134004e-06 0.000000e+00 9.675071e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 44 + CD1_Lyso_4 N_Lyso_6 1 0.000000e+00 9.054848e-07 ; 0.313622 -9.054848e-07 0.000000e+00 1.725234e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 45 + CD1_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.197556e-06 ; 0.380457 -9.197556e-06 0.000000e+00 4.387149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 46 + CD1_Lyso_4 CB_Lyso_6 1 0.000000e+00 5.077197e-06 ; 0.362078 -5.077197e-06 0.000000e+00 2.682526e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 47 + CD1_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.609198e-06 ; 0.365097 -5.609198e-06 0.000000e+00 3.127602e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 48 + CD1_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.783320e-06 ; 0.344387 -2.783320e-06 0.000000e+00 1.290475e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 29 49 + CD1_Lyso_4 CE_Lyso_6 1 0.000000e+00 5.625159e-06 ; 0.365184 -5.625159e-06 0.000000e+00 2.422966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 50 + CD1_Lyso_4 C_Lyso_6 1 0.000000e+00 2.905978e-06 ; 0.345627 -2.905978e-06 0.000000e+00 3.124355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 51 + CD1_Lyso_4 O_Lyso_6 1 0.000000e+00 9.550817e-07 ; 0.315019 -9.550817e-07 0.000000e+00 6.876220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 52 + CD1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.422280e-05 ; 0.394532 -1.422280e-05 3.681925e-04 2.591430e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 54 CD1_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.154132e-04 ; 0.469737 -1.154132e-04 5.830670e-03 2.948227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 55 - CD1_Lyso_4 N_Lyso_8 1 0.000000e+00 2.561099e-06 ; 0.342007 -2.561099e-06 1.495750e-05 6.587750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 61 + CD1_Lyso_4 CG_Lyso_7 1 0.000000e+00 6.511404e-06 ; 0.369663 -6.511404e-06 0.000000e+00 7.070072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 56 + CD1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 57 + CD1_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 58 CD1_Lyso_4 CA_Lyso_8 1 6.064367e-03 8.695194e-05 ; 0.492889 1.057381e-01 1.102250e-02 5.914300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 62 CD1_Lyso_4 CB_Lyso_8 1 7.041318e-03 5.158178e-05 ; 0.440697 2.402988e-01 1.468249e-01 7.884050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 63 CD1_Lyso_4 CG_Lyso_8 1 3.288379e-03 1.102242e-05 ; 0.386856 2.452601e-01 1.615331e-01 1.423040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 64 @@ -9709,15 +9779,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CZ_Lyso_8 1 1.371220e-03 2.248986e-06 ; 0.343410 2.090102e-01 8.041215e-02 1.375217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 67 CD1_Lyso_4 NH1_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 68 CD1_Lyso_4 NH2_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 69 - CD1_Lyso_4 CB_Lyso_13 1 0.000000e+00 8.835161e-06 ; 0.379185 -8.835161e-06 1.087950e-04 1.125000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 103 CD1_Lyso_4 CG_Lyso_13 1 6.981955e-03 9.983196e-05 ; 0.492662 1.220744e-01 1.509391e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 104 CD1_Lyso_4 CD1_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 105 CD1_Lyso_4 CD2_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 106 - CD1_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.645000e-05 ; 0.399344 -1.645000e-05 2.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 238 CD1_Lyso_4 CB_Lyso_29 1 1.040062e-02 1.013979e-04 ; 0.462198 2.667039e-01 2.440433e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 239 CD1_Lyso_4 CG1_Lyso_29 1 3.344003e-03 9.408577e-06 ; 0.375730 2.971319e-01 4.382812e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 240 CD1_Lyso_4 CD_Lyso_29 1 1.446554e-03 1.708769e-06 ; 0.325131 3.061440e-01 5.212742e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 242 - CD1_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.130032e-05 ; 0.408036 -2.130032e-05 2.306500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 463 CD1_Lyso_4 CG_Lyso_60 1 6.901535e-03 5.881032e-05 ; 0.451944 2.024780e-01 7.091412e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 465 CD1_Lyso_4 CD_Lyso_60 1 4.981549e-03 3.763841e-05 ; 0.442974 1.648305e-01 3.436479e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 466 CD1_Lyso_4 CE_Lyso_60 1 3.509630e-03 1.575611e-05 ; 0.406161 1.954402e-01 6.193235e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 467 @@ -9738,7 +9805,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CA_Lyso_67 1 1.221114e-02 1.338574e-04 ; 0.471318 2.784902e-01 3.061713e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 520 CD1_Lyso_4 CB_Lyso_67 1 1.682539e-03 2.420331e-06 ; 0.335984 2.924123e-01 4.002308e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 521 CD1_Lyso_4 CG_Lyso_67 1 1.107351e-03 1.049813e-06 ; 0.313428 2.920108e-01 3.971512e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 522 - CD1_Lyso_4 CD1_Lyso_67 1 1.097526e-03 1.010070e-06 ; 0.311881 2.981386e-01 4.468537e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 523 + CD1_Lyso_4 CD1_Lyso_67 1 1.153639e-03 1.060747e-06 ; 0.311834 3.136662e-01 6.024613e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 523 CD1_Lyso_4 CD2_Lyso_67 1 1.153639e-03 1.060747e-06 ; 0.311834 3.136662e-01 6.024613e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 524 CD1_Lyso_4 CE1_Lyso_67 1 1.563632e-03 2.093280e-06 ; 0.331983 2.919992e-01 3.970622e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 525 CD1_Lyso_4 CE2_Lyso_67 1 1.563632e-03 2.093280e-06 ; 0.331983 2.919992e-01 3.970622e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 526 @@ -9750,7 +9817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CG_Lyso_68 1 2.521700e-03 8.975351e-06 ; 0.390745 1.771232e-01 4.353545e-02 1.777500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 533 CD1_Lyso_4 OD1_Lyso_68 1 6.371932e-04 5.139436e-07 ; 0.305099 1.974999e-01 6.443627e-02 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 534 CD1_Lyso_4 ND2_Lyso_68 1 1.293281e-03 3.400492e-06 ; 0.371514 1.229657e-01 1.535503e-02 2.501250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 29 535 - CD1_Lyso_4 C_Lyso_68 1 0.000000e+00 4.625323e-06 ; 0.359276 -4.625323e-06 8.760000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 536 CD1_Lyso_4 CB_Lyso_71 1 4.055614e-03 1.777687e-05 ; 0.404545 2.313119e-01 1.235084e-01 2.499500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 557 CD1_Lyso_4 CG1_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 558 CD1_Lyso_4 CG2_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 559 @@ -9763,9 +9829,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CD_Lyso_5 1 1.235037e-03 2.792670e-06 ; 0.362290 1.365465e-01 7.515366e-02 5.430437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 40 CD2_Lyso_4 OE1_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 30 41 CD2_Lyso_4 OE2_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 30 42 - CD2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.685783e-05 ; 0.400160 -1.685783e-05 4.717050e-04 3.178512e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 54 + CD2_Lyso_4 C_Lyso_5 1 0.000000e+00 2.339786e-06 ; 0.339441 -2.339786e-06 0.000000e+00 1.025838e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 43 + CD2_Lyso_4 O_Lyso_5 1 0.000000e+00 2.134004e-06 ; 0.336847 -2.134004e-06 0.000000e+00 9.675071e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 44 + CD2_Lyso_4 N_Lyso_6 1 0.000000e+00 9.054848e-07 ; 0.313622 -9.054848e-07 0.000000e+00 1.725234e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 45 + CD2_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.197556e-06 ; 0.380457 -9.197556e-06 0.000000e+00 4.387149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 46 + CD2_Lyso_4 CB_Lyso_6 1 0.000000e+00 5.077197e-06 ; 0.362078 -5.077197e-06 0.000000e+00 2.682526e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 47 + CD2_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.609198e-06 ; 0.365097 -5.609198e-06 0.000000e+00 3.127602e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 48 + CD2_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.783320e-06 ; 0.344387 -2.783320e-06 0.000000e+00 1.290475e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 30 49 + CD2_Lyso_4 CE_Lyso_6 1 0.000000e+00 5.625159e-06 ; 0.365184 -5.625159e-06 0.000000e+00 2.422966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 50 + CD2_Lyso_4 C_Lyso_6 1 0.000000e+00 2.905978e-06 ; 0.345627 -2.905978e-06 0.000000e+00 3.124355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 51 + CD2_Lyso_4 O_Lyso_6 1 0.000000e+00 9.550817e-07 ; 0.315019 -9.550817e-07 0.000000e+00 6.876220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 52 + CD2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.422280e-05 ; 0.394532 -1.422280e-05 3.681925e-04 2.591430e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 54 CD2_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.154132e-04 ; 0.469737 -1.154132e-04 5.830670e-03 2.948227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 55 - CD2_Lyso_4 N_Lyso_8 1 0.000000e+00 2.561099e-06 ; 0.342007 -2.561099e-06 1.495750e-05 6.587750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 61 + CD2_Lyso_4 CG_Lyso_7 1 0.000000e+00 6.511404e-06 ; 0.369663 -6.511404e-06 0.000000e+00 7.070072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 56 + CD2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 57 + CD2_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 58 CD2_Lyso_4 CA_Lyso_8 1 6.064367e-03 8.695194e-05 ; 0.492889 1.057381e-01 1.102250e-02 5.914300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 62 CD2_Lyso_4 CB_Lyso_8 1 7.041318e-03 5.158178e-05 ; 0.440697 2.402988e-01 1.468249e-01 7.884050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 63 CD2_Lyso_4 CG_Lyso_8 1 3.288379e-03 1.102242e-05 ; 0.386856 2.452601e-01 1.615331e-01 1.423040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 64 @@ -9774,15 +9852,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CZ_Lyso_8 1 1.371220e-03 2.248986e-06 ; 0.343410 2.090102e-01 8.041215e-02 1.375217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 67 CD2_Lyso_4 NH1_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 68 CD2_Lyso_4 NH2_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 69 - CD2_Lyso_4 CB_Lyso_13 1 0.000000e+00 8.835161e-06 ; 0.379185 -8.835161e-06 1.087950e-04 1.125000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 103 CD2_Lyso_4 CG_Lyso_13 1 6.981955e-03 9.983196e-05 ; 0.492662 1.220744e-01 1.509391e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 104 CD2_Lyso_4 CD1_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 105 CD2_Lyso_4 CD2_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 106 - CD2_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.645000e-05 ; 0.399344 -1.645000e-05 2.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 238 CD2_Lyso_4 CB_Lyso_29 1 1.040062e-02 1.013979e-04 ; 0.462198 2.667039e-01 2.440433e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 239 CD2_Lyso_4 CG1_Lyso_29 1 3.344003e-03 9.408577e-06 ; 0.375730 2.971319e-01 4.382812e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 240 CD2_Lyso_4 CD_Lyso_29 1 1.446554e-03 1.708769e-06 ; 0.325131 3.061440e-01 5.212742e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 242 - CD2_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.130032e-05 ; 0.408036 -2.130032e-05 2.306500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 463 CD2_Lyso_4 CG_Lyso_60 1 6.901535e-03 5.881032e-05 ; 0.451944 2.024780e-01 7.091412e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 465 CD2_Lyso_4 CD_Lyso_60 1 4.981549e-03 3.763841e-05 ; 0.442974 1.648305e-01 3.436479e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 466 CD2_Lyso_4 CE_Lyso_60 1 3.509630e-03 1.575611e-05 ; 0.406161 1.954402e-01 6.193235e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 467 @@ -9815,7 +9890,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CG_Lyso_68 1 2.521700e-03 8.975351e-06 ; 0.390745 1.771232e-01 4.353545e-02 1.777500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 533 CD2_Lyso_4 OD1_Lyso_68 1 6.371932e-04 5.139436e-07 ; 0.305099 1.974999e-01 6.443627e-02 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 534 CD2_Lyso_4 ND2_Lyso_68 1 1.293281e-03 3.400492e-06 ; 0.371514 1.229657e-01 1.535503e-02 2.501250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 30 535 - CD2_Lyso_4 C_Lyso_68 1 0.000000e+00 4.625323e-06 ; 0.359276 -4.625323e-06 8.760000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 536 CD2_Lyso_4 CB_Lyso_71 1 4.055614e-03 1.777687e-05 ; 0.404545 2.313119e-01 1.235084e-01 2.499500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 557 CD2_Lyso_4 CG1_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 558 CD2_Lyso_4 CG2_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 559 @@ -9828,7 +9902,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CD_Lyso_5 1 1.353108e-03 3.829701e-06 ; 0.376102 1.195198e-01 4.424211e-02 4.436210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 40 CE1_Lyso_4 OE1_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 31 41 CE1_Lyso_4 OE2_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 31 42 - CE1_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.019352e-05 ; 0.383731 -1.019352e-05 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 55 + CE1_Lyso_4 C_Lyso_5 1 0.000000e+00 1.807996e-06 ; 0.332226 -1.807996e-06 0.000000e+00 4.812605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 43 + CE1_Lyso_4 O_Lyso_5 1 0.000000e+00 1.916991e-06 ; 0.333850 -1.916991e-06 0.000000e+00 7.242006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 31 44 + CE1_Lyso_4 N_Lyso_6 1 0.000000e+00 5.872472e-07 ; 0.302507 -5.872472e-07 0.000000e+00 8.657482e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 45 + CE1_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.788668e-06 ; 0.382437 -9.788668e-06 0.000000e+00 4.198470e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 46 + CE1_Lyso_4 CB_Lyso_6 1 0.000000e+00 7.047242e-06 ; 0.372107 -7.047242e-06 0.000000e+00 3.014093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 47 + CE1_Lyso_4 CG_Lyso_6 1 0.000000e+00 8.379247e-06 ; 0.377515 -8.379247e-06 0.000000e+00 3.326910e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 48 + CE1_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.251965e-06 ; 0.348882 -3.251965e-06 0.000000e+00 1.855416e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 31 49 + CE1_Lyso_4 CE_Lyso_6 1 0.000000e+00 8.729191e-06 ; 0.378804 -8.729191e-06 0.000000e+00 2.770029e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 50 + CE1_Lyso_4 C_Lyso_6 1 0.000000e+00 2.950000e-06 ; 0.346060 -2.950000e-06 0.000000e+00 3.490567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 51 + CE1_Lyso_4 O_Lyso_6 1 0.000000e+00 1.509025e-06 ; 0.327259 -1.509025e-06 0.000000e+00 6.067177e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 31 52 + CE1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.489341e-05 ; 0.396050 -1.489341e-05 0.000000e+00 3.626865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 54 + CE1_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.165057e-06 ; 0.372622 -7.165057e-06 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 55 + CE1_Lyso_4 CG_Lyso_7 1 0.000000e+00 8.582967e-06 ; 0.378271 -8.582967e-06 0.000000e+00 1.100397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 56 + CE1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 57 + CE1_Lyso_4 CD2_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 58 CE1_Lyso_4 CA_Lyso_8 1 5.696463e-03 7.572160e-05 ; 0.486709 1.071349e-01 1.132277e-02 1.074287e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 62 CE1_Lyso_4 CB_Lyso_8 1 5.893756e-03 3.604566e-05 ; 0.427639 2.409191e-01 1.522321e-01 1.476222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 63 CE1_Lyso_4 CG_Lyso_8 1 2.525299e-03 6.867400e-06 ; 0.373606 2.321524e-01 2.193639e-01 2.518107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 64 @@ -9837,13 +9925,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CZ_Lyso_8 1 1.844636e-03 4.052758e-06 ; 0.360557 2.098991e-01 1.278688e-01 2.252390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 67 CE1_Lyso_4 NH1_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 68 CE1_Lyso_4 NH2_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 69 - CE1_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.720347e-05 ; 0.400837 -1.720347e-05 1.798175e-04 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 102 + CE1_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.733218e-06 ; 0.359967 -4.733218e-06 0.000000e+00 1.455122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 77 CE1_Lyso_4 CB_Lyso_13 1 5.303123e-03 4.683908e-05 ; 0.454652 1.501050e-01 2.588527e-02 2.750000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 103 CE1_Lyso_4 CG_Lyso_13 1 1.007147e-02 8.183839e-05 ; 0.448378 3.098621e-01 5.599364e-01 1.221675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 104 CE1_Lyso_4 CD1_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 105 CE1_Lyso_4 CD2_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 106 - CE1_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.255040e-06 ; 0.373010 -7.255040e-06 5.564675e-04 3.646000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 234 - CE1_Lyso_4 N_Lyso_29 1 0.000000e+00 1.758764e-06 ; 0.331462 -1.758764e-06 4.858100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 237 CE1_Lyso_4 CA_Lyso_29 1 7.560605e-03 1.034008e-04 ; 0.489021 1.382067e-01 2.058824e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 238 CE1_Lyso_4 CB_Lyso_29 1 9.177995e-03 7.460847e-05 ; 0.448408 2.822588e-01 3.291991e-01 2.755500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 239 CE1_Lyso_4 CG1_Lyso_29 1 2.243549e-03 4.187838e-06 ; 0.350894 3.004839e-01 4.674822e-01 9.989750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 240 @@ -9873,7 +9959,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CG_Lyso_67 1 2.182708e-03 4.156068e-06 ; 0.352058 2.865818e-01 3.577551e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 522 CE1_Lyso_4 CD1_Lyso_67 1 1.576331e-03 2.111368e-06 ; 0.332011 2.942190e-01 4.143904e-01 2.742500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 523 CE1_Lyso_4 CD2_Lyso_67 1 1.576331e-03 2.111368e-06 ; 0.332011 2.942190e-01 4.143904e-01 2.742500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 524 - CE1_Lyso_4 CE1_Lyso_67 1 1.832445e-03 4.180163e-06 ; 0.362822 2.008209e-01 6.868851e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 525 + CE1_Lyso_4 CE1_Lyso_67 1 1.881193e-03 3.636742e-06 ; 0.352950 2.432731e-01 1.554733e-01 5.003500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 525 CE1_Lyso_4 CE2_Lyso_67 1 1.881193e-03 3.636742e-06 ; 0.352950 2.432731e-01 1.554733e-01 5.003500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 526 CE1_Lyso_4 CZ_Lyso_67 1 2.442122e-03 9.903647e-06 ; 0.399336 1.505496e-01 2.610766e-02 2.499500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 527 CE1_Lyso_4 C_Lyso_67 1 2.009774e-03 5.591619e-06 ; 0.375029 1.805914e-01 4.654006e-02 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 528 @@ -9899,7 +9985,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CD_Lyso_5 1 1.353108e-03 3.829701e-06 ; 0.376102 1.195198e-01 4.424211e-02 4.436210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 40 CE2_Lyso_4 OE1_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 32 41 CE2_Lyso_4 OE2_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 32 42 - CE2_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.019352e-05 ; 0.383731 -1.019352e-05 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 55 + CE2_Lyso_4 C_Lyso_5 1 0.000000e+00 1.807996e-06 ; 0.332226 -1.807996e-06 0.000000e+00 4.812605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 43 + CE2_Lyso_4 O_Lyso_5 1 0.000000e+00 1.916991e-06 ; 0.333850 -1.916991e-06 0.000000e+00 7.242006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 32 44 + CE2_Lyso_4 N_Lyso_6 1 0.000000e+00 5.872472e-07 ; 0.302507 -5.872472e-07 0.000000e+00 8.657482e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 45 + CE2_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.788668e-06 ; 0.382437 -9.788668e-06 0.000000e+00 4.198470e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 46 + CE2_Lyso_4 CB_Lyso_6 1 0.000000e+00 7.047242e-06 ; 0.372107 -7.047242e-06 0.000000e+00 3.014093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 47 + CE2_Lyso_4 CG_Lyso_6 1 0.000000e+00 8.379247e-06 ; 0.377515 -8.379247e-06 0.000000e+00 3.326910e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 48 + CE2_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.251965e-06 ; 0.348882 -3.251965e-06 0.000000e+00 1.855416e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 32 49 + CE2_Lyso_4 CE_Lyso_6 1 0.000000e+00 8.729191e-06 ; 0.378804 -8.729191e-06 0.000000e+00 2.770029e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 50 + CE2_Lyso_4 C_Lyso_6 1 0.000000e+00 2.950000e-06 ; 0.346060 -2.950000e-06 0.000000e+00 3.490567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 51 + CE2_Lyso_4 O_Lyso_6 1 0.000000e+00 1.509025e-06 ; 0.327259 -1.509025e-06 0.000000e+00 6.067177e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 32 52 + CE2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.489341e-05 ; 0.396050 -1.489341e-05 0.000000e+00 3.626865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 54 + CE2_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.165057e-06 ; 0.372622 -7.165057e-06 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 55 + CE2_Lyso_4 CG_Lyso_7 1 0.000000e+00 8.582967e-06 ; 0.378271 -8.582967e-06 0.000000e+00 1.100397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 56 + CE2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 57 + CE2_Lyso_4 CD2_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 58 CE2_Lyso_4 CA_Lyso_8 1 5.696463e-03 7.572160e-05 ; 0.486709 1.071349e-01 1.132277e-02 1.074287e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 62 CE2_Lyso_4 CB_Lyso_8 1 5.893756e-03 3.604566e-05 ; 0.427639 2.409191e-01 1.522321e-01 1.476222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 63 CE2_Lyso_4 CG_Lyso_8 1 2.525299e-03 6.867400e-06 ; 0.373606 2.321524e-01 2.193639e-01 2.518107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 64 @@ -9908,13 +10008,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CZ_Lyso_8 1 1.844636e-03 4.052758e-06 ; 0.360557 2.098991e-01 1.278688e-01 2.252390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 67 CE2_Lyso_4 NH1_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 68 CE2_Lyso_4 NH2_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 69 - CE2_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.720347e-05 ; 0.400837 -1.720347e-05 1.798175e-04 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 102 + CE2_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.733218e-06 ; 0.359967 -4.733218e-06 0.000000e+00 1.455122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 77 CE2_Lyso_4 CB_Lyso_13 1 5.303123e-03 4.683908e-05 ; 0.454652 1.501050e-01 2.588527e-02 2.750000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 103 CE2_Lyso_4 CG_Lyso_13 1 1.007147e-02 8.183839e-05 ; 0.448378 3.098621e-01 5.599364e-01 1.221675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 104 CE2_Lyso_4 CD1_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 105 CE2_Lyso_4 CD2_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 106 - CE2_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.255040e-06 ; 0.373010 -7.255040e-06 5.564675e-04 3.646000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 234 - CE2_Lyso_4 N_Lyso_29 1 0.000000e+00 1.758764e-06 ; 0.331462 -1.758764e-06 4.858100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 237 CE2_Lyso_4 CA_Lyso_29 1 7.560605e-03 1.034008e-04 ; 0.489021 1.382067e-01 2.058824e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 238 CE2_Lyso_4 CB_Lyso_29 1 9.177995e-03 7.460847e-05 ; 0.448408 2.822588e-01 3.291991e-01 2.755500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 239 CE2_Lyso_4 CG1_Lyso_29 1 2.243549e-03 4.187838e-06 ; 0.350894 3.004839e-01 4.674822e-01 9.989750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 240 @@ -9963,12 +10061,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CG2_Lyso_71 1 1.071739e-03 1.232624e-06 ; 0.323686 2.329632e-01 1.274959e-01 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 559 CZ_Lyso_4 C_Lyso_4 1 0.000000e+00 2.986041e-06 ; 0.346411 -2.986041e-06 5.401283e-02 2.600199e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 34 CZ_Lyso_4 O_Lyso_4 1 0.000000e+00 3.906263e-06 ; 0.354253 -3.906263e-06 6.383747e-03 1.482064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 35 - CZ_Lyso_4 N_Lyso_5 1 0.000000e+00 1.112266e-06 ; 0.319044 -1.112266e-06 2.163975e-04 1.648835e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 36 + CZ_Lyso_4 N_Lyso_5 1 0.000000e+00 6.752323e-07 ; 0.306047 -6.752323e-07 2.163975e-04 1.648835e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 36 CZ_Lyso_4 CA_Lyso_5 1 0.000000e+00 5.641408e-06 ; 0.365271 -5.641408e-06 4.316015e-03 4.262937e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 37 + CZ_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.292082e-06 ; 0.338859 -2.292082e-06 0.000000e+00 6.860332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 38 CZ_Lyso_4 CG_Lyso_5 1 0.000000e+00 3.813513e-06 ; 0.353544 -3.813513e-06 2.094692e-03 9.888990e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 39 CZ_Lyso_4 CD_Lyso_5 1 0.000000e+00 2.724918e-06 ; 0.343779 -2.724918e-06 1.884410e-03 2.590175e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 40 - CZ_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.508033e-07 ; 0.308764 -7.508033e-07 6.502900e-04 1.367580e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 33 41 - CZ_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.508033e-07 ; 0.308764 -7.508033e-07 6.502900e-04 1.367580e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 33 42 + CZ_Lyso_4 C_Lyso_5 1 0.000000e+00 1.301310e-06 ; 0.323245 -1.301310e-06 0.000000e+00 2.001487e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 43 + CZ_Lyso_4 O_Lyso_5 1 0.000000e+00 1.022383e-06 ; 0.316812 -1.022383e-06 0.000000e+00 4.990336e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 44 + CZ_Lyso_4 N_Lyso_6 1 0.000000e+00 1.666918e-06 ; 0.329984 -1.666918e-06 0.000000e+00 2.869152e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 45 + CZ_Lyso_4 CA_Lyso_6 1 0.000000e+00 7.848084e-06 ; 0.375460 -7.848084e-06 0.000000e+00 2.727535e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 46 + CZ_Lyso_4 CB_Lyso_6 1 0.000000e+00 6.901710e-06 ; 0.371461 -6.901710e-06 0.000000e+00 2.260691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 47 + CZ_Lyso_4 CG_Lyso_6 1 0.000000e+00 6.542769e-06 ; 0.369811 -6.542769e-06 0.000000e+00 2.691954e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 48 + CZ_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.401279e-06 ; 0.350190 -3.401279e-06 0.000000e+00 1.595830e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 33 49 + CZ_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.019986e-05 ; 0.383751 -1.019986e-05 0.000000e+00 2.504887e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 50 + CZ_Lyso_4 C_Lyso_6 1 0.000000e+00 2.805117e-06 ; 0.344611 -2.805117e-06 0.000000e+00 2.423680e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 51 + CZ_Lyso_4 O_Lyso_6 1 0.000000e+00 9.886934e-07 ; 0.315928 -9.886934e-07 0.000000e+00 5.180880e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 52 + CZ_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.482745e-05 ; 0.395903 -1.482745e-05 0.000000e+00 3.508907e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 54 + CZ_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.157347e-06 ; 0.372588 -7.157347e-06 0.000000e+00 3.372832e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 55 + CZ_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.182609e-05 ; 0.388511 -1.182609e-05 0.000000e+00 1.206278e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 56 + CZ_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.535872e-06 ; 0.364697 -5.535872e-06 0.000000e+00 8.516777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 57 + CZ_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.535872e-06 ; 0.364697 -5.535872e-06 0.000000e+00 8.516777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 58 CZ_Lyso_4 CB_Lyso_8 1 6.435459e-03 4.665218e-05 ; 0.439928 2.219357e-01 1.287446e-01 1.798947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 63 CZ_Lyso_4 CG_Lyso_8 1 3.424469e-03 1.222141e-05 ; 0.390920 2.398861e-01 2.473327e-01 2.446585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 64 CZ_Lyso_4 CD_Lyso_8 1 1.526944e-03 2.426258e-06 ; 0.341601 2.402423e-01 4.050479e-01 3.979315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 65 @@ -9976,16 +10088,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 CZ_Lyso_8 1 2.114310e-03 6.340881e-06 ; 0.379749 1.762495e-01 7.790582e-02 2.622150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 67 CZ_Lyso_4 NH1_Lyso_8 1 1.247428e-03 1.893882e-06 ; 0.339018 2.054082e-01 1.228111e-01 2.358562e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 68 CZ_Lyso_4 NH2_Lyso_8 1 1.247428e-03 1.893882e-06 ; 0.339018 2.054082e-01 1.228111e-01 2.358562e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 69 + CZ_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.837562e-06 ; 0.360622 -4.837562e-06 0.000000e+00 1.681247e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 77 CZ_Lyso_4 CB_Lyso_13 1 9.146301e-03 8.371113e-05 ; 0.457358 2.498319e-01 1.763873e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 103 CZ_Lyso_4 CG_Lyso_13 1 6.499402e-03 3.211416e-05 ; 0.412703 3.288442e-01 8.068103e-01 1.525600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 104 CZ_Lyso_4 CD1_Lyso_13 1 1.878946e-03 2.686647e-06 ; 0.335647 3.285169e-01 8.017445e-01 1.501825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 105 CZ_Lyso_4 CD2_Lyso_13 1 1.878946e-03 2.686647e-06 ; 0.335647 3.285169e-01 8.017445e-01 1.501825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 106 - CZ_Lyso_4 CD1_Lyso_15 1 0.000000e+00 8.001546e-06 ; 0.376066 -8.001546e-06 1.546750e-05 6.446750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 124 - CZ_Lyso_4 CD2_Lyso_15 1 0.000000e+00 8.001546e-06 ; 0.376066 -8.001546e-06 1.546750e-05 6.446750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 125 - CZ_Lyso_4 CA_Lyso_28 1 0.000000e+00 8.329192e-06 ; 0.377326 -8.329192e-06 1.834775e-04 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 234 CZ_Lyso_4 CB_Lyso_29 1 8.037549e-03 1.052053e-04 ; 0.485459 1.535146e-01 2.764056e-02 5.000500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 239 CZ_Lyso_4 CG1_Lyso_29 1 6.993655e-03 4.065187e-05 ; 0.424029 3.007931e-01 4.702719e-01 4.998500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 240 - CZ_Lyso_4 CG2_Lyso_29 1 0.000000e+00 5.657704e-06 ; 0.365359 -5.657704e-06 3.967825e-04 2.497500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 241 CZ_Lyso_4 CD_Lyso_29 1 3.729850e-03 1.100576e-05 ; 0.378723 3.160112e-01 6.302692e-01 9.996000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 242 CZ_Lyso_4 CA_Lyso_60 1 1.173075e-02 1.112019e-04 ; 0.460042 3.093708e-01 5.546672e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 463 CZ_Lyso_4 CB_Lyso_60 1 8.520172e-03 7.208187e-05 ; 0.451401 2.517739e-01 1.831035e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 464 @@ -10012,7 +10121,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 CG_Lyso_67 1 3.769011e-03 1.911760e-05 ; 0.414509 1.857640e-01 5.141074e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 522 CZ_Lyso_4 CD1_Lyso_67 1 6.237367e-04 6.924225e-07 ; 0.321782 1.404661e-01 2.150307e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 523 CZ_Lyso_4 CD2_Lyso_67 1 6.237367e-04 6.924225e-07 ; 0.321782 1.404661e-01 2.150307e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 524 - CZ_Lyso_4 CZ_Lyso_67 1 0.000000e+00 2.668524e-06 ; 0.343180 -2.668524e-06 1.208200e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 527 CZ_Lyso_4 C_Lyso_67 1 1.999947e-03 1.019771e-05 ; 0.414872 9.805601e-02 9.507817e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 528 CZ_Lyso_4 N_Lyso_68 1 1.338340e-03 3.862316e-06 ; 0.377323 1.159379e-01 1.341279e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 530 CZ_Lyso_4 CA_Lyso_68 1 2.369686e-03 6.147209e-06 ; 0.370679 2.283724e-01 1.167162e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 531 @@ -10022,13 +10130,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 ND2_Lyso_68 1 6.381148e-04 5.982419e-07 ; 0.312845 1.701613e-01 3.807702e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 33 535 CZ_Lyso_4 C_Lyso_68 1 2.389968e-03 1.144669e-05 ; 0.410564 1.247510e-01 1.589170e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 536 CZ_Lyso_4 O_Lyso_68 1 1.028460e-03 2.530991e-06 ; 0.367438 1.044779e-01 1.075842e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 537 - CZ_Lyso_4 N_Lyso_71 1 0.000000e+00 2.828078e-06 ; 0.344845 -2.828078e-06 4.697500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 555 CZ_Lyso_4 CA_Lyso_71 1 7.473843e-03 7.529468e-05 ; 0.464733 1.854657e-01 5.111655e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 556 CZ_Lyso_4 CB_Lyso_71 1 1.821014e-03 3.433291e-06 ; 0.351479 2.414659e-01 1.501598e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 557 CZ_Lyso_4 CG1_Lyso_71 1 1.295020e-03 1.742213e-06 ; 0.332254 2.406533e-01 1.478298e-01 2.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 558 CZ_Lyso_4 CG2_Lyso_71 1 1.295020e-03 1.742213e-06 ; 0.332254 2.406533e-01 1.478298e-01 2.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 559 - CZ_Lyso_4 C_Lyso_71 1 0.000000e+00 3.511622e-06 ; 0.351123 -3.511622e-06 1.446325e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 560 - CZ_Lyso_4 CA_Lyso_72 1 0.000000e+00 1.748825e-05 ; 0.401386 -1.748825e-05 1.146100e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 33 563 C_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.923302e-05 ; 0.418944 -2.923302e-05 9.998186e-01 9.996223e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 39 C_Lyso_4 CD_Lyso_5 1 0.000000e+00 7.449009e-06 ; 0.373831 -7.449009e-06 2.012101e-01 1.336805e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 40 C_Lyso_4 OE1_Lyso_5 1 0.000000e+00 3.055066e-06 ; 0.347071 -3.055066e-06 2.669959e-02 1.599084e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 34 41 @@ -10037,14 +10142,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_4 N_Lyso_6 1 0.000000e+00 9.338277e-07 ; 0.314429 -9.338277e-07 9.999796e-01 9.296839e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 45 C_Lyso_4 CA_Lyso_6 1 0.000000e+00 4.268986e-06 ; 0.356884 -4.268986e-06 9.999997e-01 7.154686e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 46 C_Lyso_4 CB_Lyso_6 1 2.866624e-03 2.616161e-05 ; 0.457140 7.852662e-02 7.630569e-01 1.683884e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 47 - C_Lyso_4 CG_Lyso_6 1 0.000000e+00 6.419171e-06 ; 0.369224 -6.419171e-06 6.698925e-04 1.547900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 48 + C_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.677687e-06 ; 0.365467 -5.677687e-06 6.698925e-04 1.547900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 48 + C_Lyso_4 SD_Lyso_6 1 0.000000e+00 1.654164e-06 ; 0.329773 -1.654164e-06 0.000000e+00 1.651457e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 34 49 + C_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.911366e-06 ; 0.345680 -2.911366e-06 0.000000e+00 2.450069e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 50 C_Lyso_4 C_Lyso_6 1 3.834364e-03 1.910652e-05 ; 0.413283 1.923735e-01 9.297306e-01 2.294549e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 51 + C_Lyso_4 O_Lyso_6 1 0.000000e+00 4.627164e-07 ; 0.296558 -4.627164e-07 0.000000e+00 1.926239e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 34 52 C_Lyso_4 N_Lyso_7 1 2.323013e-03 4.351713e-06 ; 0.351103 3.100152e-01 9.987016e-01 2.562402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 53 C_Lyso_4 CA_Lyso_7 1 6.092279e-03 3.207246e-05 ; 0.417086 2.893126e-01 9.996991e-01 3.820255e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 54 C_Lyso_4 CB_Lyso_7 1 6.116220e-03 3.206709e-05 ; 0.416802 2.916397e-01 9.792676e-01 3.578295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 55 C_Lyso_4 CG_Lyso_7 1 9.257369e-03 1.285785e-04 ; 0.490283 1.666276e-01 1.692087e-01 6.853632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 56 - C_Lyso_4 CD1_Lyso_7 1 0.000000e+00 6.212713e-06 ; 0.368219 -6.212713e-06 4.622975e-04 3.619705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 57 - C_Lyso_4 CD2_Lyso_7 1 0.000000e+00 6.212713e-06 ; 0.368219 -6.212713e-06 4.622975e-04 3.619705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 58 + C_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.050273e-06 ; 0.361917 -5.050273e-06 7.658250e-05 2.256912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 57 + C_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.050273e-06 ; 0.361917 -5.050273e-06 7.658250e-05 2.256912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 58 C_Lyso_4 C_Lyso_7 1 7.678507e-03 4.583254e-05 ; 0.425908 3.216027e-01 7.018657e-01 1.160250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 59 C_Lyso_4 N_Lyso_8 1 2.972628e-03 6.498452e-06 ; 0.360256 3.399470e-01 9.989806e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 61 C_Lyso_4 CA_Lyso_8 1 9.425073e-03 6.532188e-05 ; 0.436645 3.399780e-01 9.995769e-01 1.686525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 62 @@ -10055,7 +10163,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_4 CZ_Lyso_8 1 2.252067e-03 6.685760e-06 ; 0.379107 1.896496e-01 5.540203e-02 9.471000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 67 C_Lyso_4 NH1_Lyso_8 1 9.110241e-04 9.618351e-07 ; 0.319101 2.157244e-01 9.150227e-02 1.571675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 68 C_Lyso_4 NH2_Lyso_8 1 9.110241e-04 9.618351e-07 ; 0.319101 2.157244e-01 9.150227e-02 1.571675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 69 - C_Lyso_4 CB_Lyso_29 1 0.000000e+00 1.518611e-05 ; 0.396692 -1.518611e-05 4.943200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 239 C_Lyso_4 CG1_Lyso_29 1 3.577114e-03 2.853346e-05 ; 0.446996 1.121118e-01 1.246076e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 240 C_Lyso_4 CD_Lyso_29 1 5.434181e-03 2.366727e-05 ; 0.404113 3.119321e-01 5.826899e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 242 C_Lyso_4 CD1_Lyso_67 1 5.045715e-03 3.202858e-05 ; 0.430298 1.987228e-01 6.597057e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 523 @@ -10074,14 +10181,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 N_Lyso_6 1 0.000000e+00 1.979889e-06 ; 0.334750 -1.979889e-06 9.978486e-01 5.831989e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 45 O_Lyso_4 CA_Lyso_6 1 0.000000e+00 5.289835e-06 ; 0.363318 -5.289835e-06 9.870548e-01 4.379939e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 46 O_Lyso_4 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 8.709415e-03 1.808498e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 47 + O_Lyso_4 CG_Lyso_6 1 0.000000e+00 4.189483e-06 ; 0.356325 -4.189483e-06 0.000000e+00 1.781658e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 48 + O_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.573137e-06 ; 0.342141 -2.573137e-06 0.000000e+00 3.359362e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 35 49 + O_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.883043e-06 ; 0.345399 -2.883043e-06 0.000000e+00 4.554338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 50 O_Lyso_4 C_Lyso_6 1 1.872181e-03 4.307243e-06 ; 0.363336 2.034401e-01 7.720060e-01 1.539847e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 51 O_Lyso_4 O_Lyso_6 1 2.048488e-03 1.340594e-05 ; 0.432491 7.825453e-02 2.817220e-01 6.249566e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 35 52 O_Lyso_4 N_Lyso_7 1 6.463282e-04 3.647326e-07 ; 0.287466 2.863331e-01 9.894060e-01 4.004025e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 53 O_Lyso_4 CA_Lyso_7 1 1.484287e-03 2.079008e-06 ; 0.334495 2.649231e-01 9.984529e-01 6.100607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 54 O_Lyso_4 CB_Lyso_7 1 1.705207e-03 2.637356e-06 ; 0.340068 2.756292e-01 9.818719e-01 4.882350e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 55 O_Lyso_4 CG_Lyso_7 1 4.903725e-03 3.725519e-05 ; 0.443381 1.613635e-01 2.408959e-01 1.079739e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 56 - O_Lyso_4 CD1_Lyso_7 1 0.000000e+00 2.250319e-06 ; 0.338340 -2.250319e-06 1.951775e-04 6.238160e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 57 - O_Lyso_4 CD2_Lyso_7 1 0.000000e+00 2.250319e-06 ; 0.338340 -2.250319e-06 1.951775e-04 6.238160e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 58 + O_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.751079e-06 ; 0.331341 -1.751079e-06 0.000000e+00 4.221162e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 57 + O_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.751079e-06 ; 0.331341 -1.751079e-06 0.000000e+00 4.221162e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 58 O_Lyso_4 C_Lyso_7 1 1.728014e-03 2.198892e-06 ; 0.329187 3.394928e-01 9.902869e-01 4.604175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 59 O_Lyso_4 O_Lyso_7 1 6.115863e-03 3.784050e-05 ; 0.428466 2.471147e-01 6.467414e-01 5.566725e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 35 60 O_Lyso_4 N_Lyso_8 1 3.557710e-04 9.306844e-08 ; 0.252894 3.399998e-01 9.999958e-01 7.452250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 61 @@ -10093,7 +10203,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 CZ_Lyso_8 1 1.144240e-03 2.017329e-06 ; 0.347571 1.622549e-01 3.270312e-02 5.219200e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 67 O_Lyso_4 NH1_Lyso_8 1 5.402485e-04 3.802473e-07 ; 0.298249 1.918938e-01 5.784701e-02 3.145400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 68 O_Lyso_4 NH2_Lyso_8 1 5.402485e-04 3.802473e-07 ; 0.298249 1.918938e-01 5.784701e-02 3.145400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 69 - O_Lyso_4 C_Lyso_8 1 0.000000e+00 9.322879e-07 ; 0.314385 -9.322879e-07 6.261300e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 70 O_Lyso_4 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 71 O_Lyso_4 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 79 O_Lyso_4 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 35 84 @@ -10123,9 +10232,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 224 O_Lyso_4 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 232 O_Lyso_4 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 236 - O_Lyso_4 CB_Lyso_29 1 0.000000e+00 4.580441e-06 ; 0.358984 -4.580441e-06 7.354600e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 239 O_Lyso_4 CG1_Lyso_29 1 2.623302e-03 8.679171e-06 ; 0.386016 1.982249e-01 6.534161e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 240 - O_Lyso_4 CG2_Lyso_29 1 0.000000e+00 2.142495e-06 ; 0.336959 -2.142495e-06 8.961000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 241 O_Lyso_4 CD_Lyso_29 1 1.223840e-03 1.154700e-06 ; 0.313178 3.242802e-01 7.389757e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 242 O_Lyso_4 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 244 O_Lyso_4 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 248 @@ -10311,10 +10418,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_5 OE2_Lyso_5 1 4.101293e-04 5.883299e-07 ; 0.335828 7.147607e-02 1.440021e-01 3.639530e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 36 42 N_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 1.000000e+00 9.999284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 46 N_Lyso_5 CB_Lyso_6 1 2.061173e-03 1.429926e-05 ; 0.436717 7.427714e-02 8.114918e-01 1.943355e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 47 - N_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.464894e-06 ; 0.350731 -3.464894e-06 4.561150e-04 1.090384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 48 + N_Lyso_5 CG_Lyso_6 1 0.000000e+00 2.818584e-06 ; 0.344749 -2.818584e-06 4.561150e-04 1.090384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 48 + N_Lyso_5 SD_Lyso_6 1 0.000000e+00 8.443914e-07 ; 0.311802 -8.443914e-07 0.000000e+00 6.940075e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 36 49 + N_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.023472e-06 ; 0.316840 -1.023472e-06 0.000000e+00 5.698582e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 36 50 N_Lyso_5 C_Lyso_6 1 2.430888e-03 1.215729e-05 ; 0.413535 1.215160e-01 3.633279e-01 3.505850e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 51 + N_Lyso_5 O_Lyso_6 1 0.000000e+00 2.510104e-07 ; 0.281822 -2.510104e-07 0.000000e+00 1.524487e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 36 52 N_Lyso_5 N_Lyso_7 1 3.635365e-03 1.200877e-05 ; 0.385915 2.751299e-01 5.949732e-01 2.987065e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 53 N_Lyso_5 CA_Lyso_7 1 1.249214e-02 1.345113e-04 ; 0.469916 2.900378e-01 4.458652e-01 1.680217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 54 + N_Lyso_5 CG_Lyso_7 1 0.000000e+00 8.536673e-06 ; 0.378101 -8.536673e-06 0.000000e+00 3.306387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 56 N_Lyso_5 N_Lyso_8 1 3.602084e-03 1.356765e-05 ; 0.394450 2.390798e-01 1.434211e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 61 N_Lyso_5 CA_Lyso_8 1 1.302890e-02 1.357449e-04 ; 0.467343 3.126312e-01 5.905817e-01 5.551000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 62 N_Lyso_5 CB_Lyso_8 1 6.450143e-03 3.094432e-05 ; 0.410678 3.361226e-01 9.281041e-01 8.615750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 63 @@ -10324,20 +10435,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_5 CZ_Lyso_8 1 1.827906e-03 4.165387e-06 ; 0.362758 2.005361e-01 6.831309e-02 3.790500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 67 N_Lyso_5 NH1_Lyso_8 1 5.772262e-04 5.486909e-07 ; 0.313567 1.518114e-01 2.674934e-02 4.561950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 68 N_Lyso_5 NH2_Lyso_8 1 5.772262e-04 5.486909e-07 ; 0.313567 1.518114e-01 2.674934e-02 4.561950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 69 - N_Lyso_5 CD_Lyso_29 1 0.000000e+00 3.214844e-06 ; 0.348549 -3.214844e-06 4.674925e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 36 242 - N_Lyso_5 CE1_Lyso_67 1 0.000000e+00 2.735062e-06 ; 0.343886 -2.735062e-06 7.032500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 525 - N_Lyso_5 CE2_Lyso_67 1 0.000000e+00 2.735062e-06 ; 0.343886 -2.735062e-06 7.032500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 526 CA_Lyso_5 OE1_Lyso_5 1 0.000000e+00 4.997830e-07 ; 0.298468 -4.997830e-07 9.841447e-01 9.788442e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 37 41 CA_Lyso_5 OE2_Lyso_5 1 0.000000e+00 4.997830e-07 ; 0.298468 -4.997830e-07 9.841447e-01 9.788442e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 37 42 CA_Lyso_5 CB_Lyso_6 1 0.000000e+00 5.235668e-05 ; 0.439792 -5.235668e-05 9.999981e-01 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 47 CA_Lyso_5 CG_Lyso_6 1 0.000000e+00 4.864859e-04 ; 0.529569 -4.864859e-04 6.394673e-02 8.600703e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 48 + CA_Lyso_5 SD_Lyso_6 1 0.000000e+00 1.384043e-05 ; 0.393637 -1.384043e-05 0.000000e+00 9.350395e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 37 49 + CA_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.866524e-05 ; 0.403571 -1.866524e-05 0.000000e+00 7.363999e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 50 CA_Lyso_5 C_Lyso_6 1 0.000000e+00 7.928433e-06 ; 0.375779 -7.928433e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 51 CA_Lyso_5 O_Lyso_6 1 0.000000e+00 3.030941e-05 ; 0.420208 -3.030941e-05 2.839531e-01 6.999138e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 37 52 CA_Lyso_5 N_Lyso_7 1 0.000000e+00 3.399833e-06 ; 0.350177 -3.399833e-06 9.999717e-01 4.293326e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 37 53 CA_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.065935e-05 ; 0.406999 -2.065935e-05 9.999792e-01 4.020422e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 54 CA_Lyso_5 CB_Lyso_7 1 6.561735e-03 1.464961e-04 ; 0.530642 7.347696e-02 4.051929e-01 9.854100e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 55 - CA_Lyso_5 CG_Lyso_7 1 0.000000e+00 7.718822e-05 ; 0.454251 -7.718822e-05 1.871650e-04 1.770817e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 56 + CA_Lyso_5 CG_Lyso_7 1 0.000000e+00 5.673720e-05 ; 0.442747 -5.673720e-05 1.871650e-04 1.770817e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 56 + CA_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.477467e-05 ; 0.395785 -1.477467e-05 0.000000e+00 2.991658e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 57 + CA_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.477467e-05 ; 0.395785 -1.477467e-05 0.000000e+00 2.991658e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 58 CA_Lyso_5 C_Lyso_7 1 9.255729e-03 1.049785e-04 ; 0.474004 2.040145e-01 9.327346e-01 1.839986e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 59 + CA_Lyso_5 O_Lyso_7 1 0.000000e+00 2.339001e-06 ; 0.339432 -2.339001e-06 0.000000e+00 2.708197e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 37 60 CA_Lyso_5 N_Lyso_8 1 4.164353e-03 1.301813e-05 ; 0.382384 3.330323e-01 9.999800e-01 1.647592e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 37 61 CA_Lyso_5 CA_Lyso_8 1 5.890120e-03 3.431990e-05 ; 0.424200 2.527216e-01 9.999983e-01 7.727015e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 62 CA_Lyso_5 CB_Lyso_8 1 2.074512e-03 4.119433e-06 ; 0.354530 2.611768e-01 1.000000e+00 6.566782e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 63 @@ -10352,22 +10465,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_5 CA_Lyso_9 1 3.711399e-02 1.043933e-03 ; 0.551471 3.298699e-01 8.228927e-01 4.719675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 73 CA_Lyso_5 CB_Lyso_9 1 3.124084e-02 7.284294e-04 ; 0.534496 3.349639e-01 9.076405e-01 6.463950e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 74 CA_Lyso_5 CG1_Lyso_9 1 1.860759e-02 2.579483e-04 ; 0.490125 3.355735e-01 9.183501e-01 1.160085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 75 - CA_Lyso_5 CG2_Lyso_9 1 0.000000e+00 2.758132e-05 ; 0.416919 -2.758132e-05 4.995550e-04 8.354775e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 76 CA_Lyso_5 CD_Lyso_9 1 1.393731e-02 1.586196e-04 ; 0.474274 3.061546e-01 6.636898e-01 1.834170e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 77 CA_Lyso_5 CD_Lyso_29 1 1.167938e-02 2.349823e-04 ; 0.521518 1.451259e-01 2.352028e-02 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 242 - CA_Lyso_5 NZ_Lyso_60 1 0.000000e+00 1.662082e-05 ; 0.399688 -1.662082e-05 2.398775e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 37 468 - CA_Lyso_5 CE1_Lyso_67 1 0.000000e+00 1.813832e-05 ; 0.402609 -1.813832e-05 1.125425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 525 - CA_Lyso_5 CE2_Lyso_67 1 0.000000e+00 1.813832e-05 ; 0.402609 -1.813832e-05 1.125425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 526 - CA_Lyso_5 CZ_Lyso_67 1 0.000000e+00 2.202557e-05 ; 0.409176 -2.202557e-05 1.603500e-05 2.457000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 527 - CA_Lyso_5 CB_Lyso_161 1 0.000000e+00 4.045081e-05 ; 0.430438 -4.045081e-05 1.821500e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1265 - CA_Lyso_5 CD_Lyso_162 1 0.000000e+00 4.998582e-05 ; 0.438097 -4.998582e-05 2.393000e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1279 CA_Lyso_5 CE_Lyso_162 1 5.265321e-02 1.059927e-03 ; 0.521565 6.539038e-01 2.192994e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1280 CA_Lyso_5 NZ_Lyso_162 1 1.026068e-02 1.278309e-04 ; 0.481478 2.059001e-01 2.901517e-03 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 37 1281 CB_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.408194e-05 ; 0.424336 -3.408194e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 46 CB_Lyso_5 CB_Lyso_6 1 0.000000e+00 2.341289e-05 ; 0.411265 -2.341289e-05 8.475779e-01 5.200710e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 47 CB_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.393191e-05 ; 0.393853 -1.393191e-05 1.740095e-03 1.407319e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 48 + CB_Lyso_5 SD_Lyso_6 1 0.000000e+00 5.491966e-06 ; 0.364455 -5.491966e-06 0.000000e+00 1.387993e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 38 49 + CB_Lyso_5 CE_Lyso_6 1 0.000000e+00 8.008794e-06 ; 0.376095 -8.008794e-06 0.000000e+00 1.347341e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 50 CB_Lyso_5 C_Lyso_6 1 0.000000e+00 9.188427e-05 ; 0.460897 -9.188427e-05 3.109539e-02 5.787441e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 38 51 - CB_Lyso_5 N_Lyso_8 1 0.000000e+00 3.978593e-06 ; 0.354795 -3.978593e-06 1.002450e-03 1.717450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 61 + CB_Lyso_5 O_Lyso_6 1 0.000000e+00 1.948228e-06 ; 0.334300 -1.948228e-06 0.000000e+00 2.378864e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 38 52 + CB_Lyso_5 N_Lyso_7 1 0.000000e+00 3.017457e-06 ; 0.346713 -3.017457e-06 0.000000e+00 9.043975e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 53 + CB_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.556302e-05 ; 0.414287 -2.556302e-05 0.000000e+00 1.223367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 54 + CB_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.145767e-05 ; 0.387488 -1.145767e-05 0.000000e+00 5.962792e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 55 + CB_Lyso_5 CG_Lyso_7 1 0.000000e+00 2.927040e-05 ; 0.418989 -2.927040e-05 0.000000e+00 1.118093e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 56 + CB_Lyso_5 CD1_Lyso_7 1 0.000000e+00 9.019741e-06 ; 0.379839 -9.019741e-06 0.000000e+00 3.165229e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 57 + CB_Lyso_5 CD2_Lyso_7 1 0.000000e+00 9.019741e-06 ; 0.379839 -9.019741e-06 0.000000e+00 3.165229e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 58 + CB_Lyso_5 C_Lyso_7 1 0.000000e+00 3.158355e-06 ; 0.348034 -3.158355e-06 0.000000e+00 1.913908e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 38 59 + CB_Lyso_5 O_Lyso_7 1 0.000000e+00 2.123809e-06 ; 0.336713 -2.123809e-06 0.000000e+00 3.072924e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 38 60 + CB_Lyso_5 N_Lyso_8 1 0.000000e+00 3.774738e-06 ; 0.353243 -3.774738e-06 1.002450e-03 1.717450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 61 CB_Lyso_5 CA_Lyso_8 1 1.665125e-02 3.424920e-04 ; 0.523440 2.023874e-01 5.044154e-01 1.026698e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 62 CB_Lyso_5 CB_Lyso_8 1 8.035370e-03 6.618281e-05 ; 0.449390 2.438971e-01 9.029270e-01 8.268210e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 63 CB_Lyso_5 CG_Lyso_8 1 6.212072e-03 5.962757e-05 ; 0.461001 1.617953e-01 2.053459e-01 9.127820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 64 @@ -10378,8 +10495,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_5 NH2_Lyso_8 1 1.402383e-03 2.227707e-06 ; 0.341585 2.207066e-01 1.951961e-01 2.792752e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 69 CB_Lyso_5 CB_Lyso_9 1 1.538521e-02 3.646143e-04 ; 0.535947 1.622980e-01 3.273023e-02 1.068292e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 74 CB_Lyso_5 CG1_Lyso_9 1 1.448229e-02 1.960930e-04 ; 0.488207 2.673945e-01 3.518041e-01 2.049710e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 75 + CB_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.169694e-05 ; 0.388156 -1.169694e-05 0.000000e+00 1.593375e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 76 CB_Lyso_5 CD_Lyso_9 1 9.477449e-03 8.374070e-05 ; 0.454682 2.681553e-01 4.939185e-01 2.835887e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 77 - CB_Lyso_5 CE_Lyso_60 1 0.000000e+00 2.174076e-05 ; 0.408733 -2.174076e-05 9.973250e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 467 CB_Lyso_5 CD_Lyso_162 1 2.054912e-02 2.674828e-04 ; 0.485010 3.946668e-01 6.803695e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 38 1279 CB_Lyso_5 CE_Lyso_162 1 3.118885e-02 2.419487e-04 ; 0.444926 1.005115e+00 1.070694e-01 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 38 1280 CB_Lyso_5 NZ_Lyso_162 1 1.651048e-02 9.051693e-05 ; 0.419915 7.528862e-01 3.428584e-02 0.000000e+00 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 38 1281 @@ -10387,7 +10504,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_5 N_Lyso_6 1 0.000000e+00 2.409854e-05 ; 0.412255 -2.409854e-05 9.990232e-01 9.930389e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 45 CG_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.440550e-05 ; 0.457647 -8.440550e-05 6.930280e-01 8.280842e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 46 CG_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.164021e-05 ; 0.387999 -1.164021e-05 3.395735e-03 1.572945e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 47 - CG_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.249948e-05 ; 0.422659 -3.249948e-05 9.367500e-06 6.511408e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 48 + CG_Lyso_5 CG_Lyso_6 1 0.000000e+00 2.061614e-05 ; 0.406928 -2.061614e-05 9.367500e-06 6.511408e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 48 + CG_Lyso_5 SD_Lyso_6 1 0.000000e+00 5.266467e-06 ; 0.363184 -5.266467e-06 0.000000e+00 1.260507e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 39 49 + CG_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.140231e-05 ; 0.387331 -1.140231e-05 0.000000e+00 1.482814e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 50 + CG_Lyso_5 C_Lyso_6 1 0.000000e+00 6.455581e-06 ; 0.369398 -6.455581e-06 0.000000e+00 2.753117e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 51 + CG_Lyso_5 O_Lyso_6 1 0.000000e+00 3.437053e-06 ; 0.350495 -3.437053e-06 0.000000e+00 1.803288e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 39 52 + CG_Lyso_5 N_Lyso_7 1 0.000000e+00 3.115851e-06 ; 0.347641 -3.115851e-06 0.000000e+00 5.738604e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 53 + CG_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.684623e-05 ; 0.415981 -2.684623e-05 0.000000e+00 1.222819e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 54 + CG_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.439416e-05 ; 0.394926 -1.439416e-05 0.000000e+00 5.681259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 55 + CG_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.265264e-05 ; 0.422824 -3.265264e-05 0.000000e+00 1.088886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 56 + CG_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.113988e-05 ; 0.386581 -1.113988e-05 0.000000e+00 3.942839e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 57 + CG_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.113988e-05 ; 0.386581 -1.113988e-05 0.000000e+00 3.942839e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 58 + CG_Lyso_5 C_Lyso_7 1 0.000000e+00 3.363439e-06 ; 0.349863 -3.363439e-06 0.000000e+00 1.617589e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 59 + CG_Lyso_5 O_Lyso_7 1 0.000000e+00 4.879444e-06 ; 0.360881 -4.879444e-06 0.000000e+00 2.361032e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 39 60 + CG_Lyso_5 N_Lyso_8 1 0.000000e+00 3.798064e-06 ; 0.353425 -3.798064e-06 0.000000e+00 1.790250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 61 CG_Lyso_5 CA_Lyso_8 1 1.270160e-02 2.442103e-04 ; 0.517588 1.651553e-01 2.646448e-01 1.102719e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 62 CG_Lyso_5 CB_Lyso_8 1 7.080312e-03 5.328821e-05 ; 0.442687 2.351872e-01 7.138213e-01 7.729237e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 63 CG_Lyso_5 CG_Lyso_8 1 5.928563e-03 5.185733e-05 ; 0.453917 1.694450e-01 2.692475e-01 1.033010e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 64 @@ -10396,19 +10526,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_5 CZ_Lyso_8 1 2.220699e-03 5.114325e-06 ; 0.363398 2.410633e-01 4.261380e-01 4.120892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 67 CG_Lyso_5 NH1_Lyso_8 1 1.263516e-03 1.709808e-06 ; 0.332579 2.334285e-01 5.483553e-01 6.141960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 68 CG_Lyso_5 NH2_Lyso_8 1 1.263516e-03 1.709808e-06 ; 0.332579 2.334285e-01 5.483553e-01 6.141960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 69 - CG_Lyso_5 C_Lyso_8 1 0.000000e+00 8.688424e-06 ; 0.378656 -8.688424e-06 1.266000e-04 5.808375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 70 CG_Lyso_5 N_Lyso_9 1 2.218728e-03 1.726694e-05 ; 0.445162 7.127426e-02 5.678930e-03 4.916500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 72 CG_Lyso_5 CA_Lyso_9 1 1.879848e-02 4.258122e-04 ; 0.531924 2.074758e-01 7.807270e-02 9.857250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 73 CG_Lyso_5 CB_Lyso_9 1 1.758940e-02 2.868076e-04 ; 0.503566 2.696816e-01 3.936706e-01 2.194882e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 74 CG_Lyso_5 CG1_Lyso_9 1 4.664093e-03 2.086630e-05 ; 0.405926 2.606328e-01 4.794060e-01 3.181287e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 75 + CG_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.256111e-05 ; 0.390468 -1.256111e-05 0.000000e+00 2.602952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 76 CG_Lyso_5 CD_Lyso_9 1 2.193939e-03 5.032736e-06 ; 0.363159 2.391029e-01 4.626769e-01 4.646235e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 77 - CG_Lyso_5 CD_Lyso_60 1 0.000000e+00 1.812371e-05 ; 0.402582 -1.812371e-05 4.618675e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 466 CG_Lyso_5 CE_Lyso_60 1 4.119290e-03 3.545499e-05 ; 0.452699 1.196486e-01 1.440553e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 467 CG_Lyso_5 NZ_Lyso_60 1 2.171672e-03 9.828277e-06 ; 0.406706 1.199640e-01 1.449324e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 39 468 - CG_Lyso_5 OE1_Lyso_64 1 0.000000e+00 2.261315e-06 ; 0.338478 -2.261315e-06 1.153800e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 39 498 - CG_Lyso_5 OE2_Lyso_64 1 0.000000e+00 2.261315e-06 ; 0.338478 -2.261315e-06 1.153800e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 39 499 - CG_Lyso_5 CB_Lyso_161 1 0.000000e+00 1.623973e-05 ; 0.398916 -1.623973e-05 8.060375e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1265 - CG_Lyso_5 CA_Lyso_162 1 0.000000e+00 6.093821e-05 ; 0.445390 -6.093821e-05 2.325000e-06 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 39 1276 CG_Lyso_5 CB_Lyso_162 1 6.230525e-03 7.381969e-05 ; 0.477465 1.314671e-01 2.073397e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1277 CG_Lyso_5 CG_Lyso_162 1 3.554104e-02 4.498232e-04 ; 0.482746 7.020342e-01 2.725261e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1278 CG_Lyso_5 CD_Lyso_162 1 2.437187e-02 1.624589e-04 ; 0.433820 9.140585e-01 7.097893e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1279 @@ -10418,6 +10543,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_5 O_Lyso_5 1 0.000000e+00 4.913389e-07 ; 0.298045 -4.913389e-07 2.129506e-01 1.091341e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 44 CD_Lyso_5 N_Lyso_6 1 0.000000e+00 2.568568e-05 ; 0.414452 -2.568568e-05 7.513562e-03 1.110190e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 45 CD_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.702875e-06 ; 0.378709 -8.702875e-06 1.642202e-03 7.216807e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 46 + CD_Lyso_5 CB_Lyso_6 1 0.000000e+00 7.634412e-06 ; 0.374597 -7.634412e-06 0.000000e+00 5.520810e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 47 + CD_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.740805e-06 ; 0.352978 -3.740805e-06 0.000000e+00 1.364198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 48 + CD_Lyso_5 SD_Lyso_6 1 0.000000e+00 2.862935e-06 ; 0.345197 -2.862935e-06 0.000000e+00 2.369987e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 40 49 + CD_Lyso_5 CE_Lyso_6 1 0.000000e+00 2.927539e-06 ; 0.345840 -2.927539e-06 0.000000e+00 6.428537e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 50 + CD_Lyso_5 C_Lyso_6 1 0.000000e+00 8.437604e-07 ; 0.311782 -8.437604e-07 0.000000e+00 7.916992e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 51 + CD_Lyso_5 O_Lyso_6 1 0.000000e+00 4.895489e-07 ; 0.297954 -4.895489e-07 0.000000e+00 2.341728e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 52 + CD_Lyso_5 N_Lyso_7 1 0.000000e+00 1.596376e-06 ; 0.328797 -1.596376e-06 0.000000e+00 2.112760e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 53 + CD_Lyso_5 CA_Lyso_7 1 0.000000e+00 5.753634e-06 ; 0.365871 -5.753634e-06 0.000000e+00 1.384407e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 54 + CD_Lyso_5 CB_Lyso_7 1 0.000000e+00 3.759693e-06 ; 0.353126 -3.759693e-06 0.000000e+00 1.796297e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 55 + CD_Lyso_5 CG_Lyso_7 1 0.000000e+00 9.498799e-06 ; 0.381481 -9.498799e-06 0.000000e+00 4.286219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 56 + CD_Lyso_5 CD1_Lyso_7 1 0.000000e+00 3.612753e-06 ; 0.351955 -3.612753e-06 0.000000e+00 2.255888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 57 + CD_Lyso_5 CD2_Lyso_7 1 0.000000e+00 3.612753e-06 ; 0.351955 -3.612753e-06 0.000000e+00 2.255888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 58 + CD_Lyso_5 C_Lyso_7 1 0.000000e+00 2.818593e-06 ; 0.344749 -2.818593e-06 0.000000e+00 2.507322e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 59 + CD_Lyso_5 O_Lyso_7 1 0.000000e+00 5.575692e-07 ; 0.301202 -5.575692e-07 0.000000e+00 9.448260e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 60 CD_Lyso_5 CA_Lyso_8 1 6.452231e-03 8.213729e-05 ; 0.483213 1.267125e-01 5.964420e-02 5.207572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 62 CD_Lyso_5 CB_Lyso_8 1 3.747060e-03 1.582518e-05 ; 0.402047 2.218057e-01 3.579205e-01 5.013752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 63 CD_Lyso_5 CG_Lyso_8 1 4.509984e-03 2.707867e-05 ; 0.426326 1.877858e-01 2.650487e-01 7.145042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 64 @@ -10426,16 +10565,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_5 CZ_Lyso_8 1 1.965211e-03 3.922791e-06 ; 0.354839 2.461292e-01 5.364842e-01 4.706112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 67 CD_Lyso_5 NH1_Lyso_8 1 6.185710e-04 4.282979e-07 ; 0.297435 2.233435e-01 5.300485e-01 7.208427e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 68 CD_Lyso_5 NH2_Lyso_8 1 6.185710e-04 4.282979e-07 ; 0.297435 2.233435e-01 5.300485e-01 7.208427e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 69 - CD_Lyso_5 C_Lyso_8 1 0.000000e+00 4.129565e-06 ; 0.355898 -4.129565e-06 3.052000e-05 2.485425e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 70 - CD_Lyso_5 N_Lyso_9 1 0.000000e+00 1.890789e-06 ; 0.333468 -1.890789e-06 2.739875e-04 1.177275e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 72 CD_Lyso_5 CB_Lyso_9 1 7.092032e-03 9.246590e-05 ; 0.485142 1.359877e-01 3.650728e-02 2.666452e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 74 CD_Lyso_5 CG1_Lyso_9 1 3.559587e-03 1.584646e-05 ; 0.405591 1.998973e-01 2.165804e-01 4.624693e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 75 + CD_Lyso_5 CG2_Lyso_9 1 0.000000e+00 5.285256e-06 ; 0.363292 -5.285256e-06 0.000000e+00 3.124555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 76 CD_Lyso_5 CD_Lyso_9 1 3.123766e-03 1.180034e-05 ; 0.394641 2.067296e-01 3.417535e-01 6.398520e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 77 - CD_Lyso_5 CG_Lyso_60 1 0.000000e+00 7.655326e-06 ; 0.374683 -7.655326e-06 3.680225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 465 CD_Lyso_5 CE_Lyso_60 1 1.284282e-03 2.825357e-06 ; 0.360636 1.459443e-01 2.389364e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 467 CD_Lyso_5 NZ_Lyso_60 1 3.925619e-04 2.903245e-07 ; 0.300720 1.327005e-01 1.851842e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 40 468 - CD_Lyso_5 CA_Lyso_162 1 0.000000e+00 1.689582e-05 ; 0.400235 -1.689582e-05 1.558550e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 40 1276 - CD_Lyso_5 CB_Lyso_162 1 0.000000e+00 9.914233e-06 ; 0.382844 -9.914233e-06 2.491500e-05 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1277 CD_Lyso_5 CG_Lyso_162 1 1.438012e-02 1.164989e-04 ; 0.448153 4.437550e-01 8.491675e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1278 CD_Lyso_5 CD_Lyso_162 1 1.260671e-02 4.212094e-05 ; 0.386648 9.432901e-01 8.099248e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1279 CD_Lyso_5 CE_Lyso_162 1 5.806970e-03 7.739104e-06 ; 0.331734 1.089302e+00 1.565794e-01 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1280 @@ -10444,8 +10579,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 41 42 OE1_Lyso_5 C_Lyso_5 1 6.314969e-04 1.100058e-06 ; 0.346876 9.062889e-02 2.130611e-01 3.724955e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 43 OE1_Lyso_5 O_Lyso_5 1 0.000000e+00 2.201944e-06 ; 0.337728 -2.201944e-06 2.635343e-01 1.051264e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 44 - OE1_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 52 - OE1_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 60 + OE1_Lyso_5 N_Lyso_6 1 0.000000e+00 6.866815e-07 ; 0.306476 -6.866815e-07 0.000000e+00 1.566533e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 45 + OE1_Lyso_5 CA_Lyso_6 1 0.000000e+00 1.695323e-06 ; 0.330449 -1.695323e-06 0.000000e+00 1.036968e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 46 + OE1_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.702145e-06 ; 0.330560 -1.702145e-06 0.000000e+00 1.911555e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 47 + OE1_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.875286e-06 ; 0.333239 -1.875286e-06 0.000000e+00 3.827325e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 48 + OE1_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.355784e-06 ; 0.324351 -1.355784e-06 0.000000e+00 3.030012e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 50 + OE1_Lyso_5 C_Lyso_6 1 0.000000e+00 7.317237e-07 ; 0.308103 -7.317237e-07 0.000000e+00 2.649510e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 51 + OE1_Lyso_5 O_Lyso_6 1 0.000000e+00 4.393148e-06 ; 0.357738 -4.393148e-06 0.000000e+00 4.478243e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 52 + OE1_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.997579e-06 ; 0.354936 -3.997579e-06 0.000000e+00 4.961055e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 54 + OE1_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.754029e-06 ; 0.344084 -2.754029e-06 0.000000e+00 9.058935e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 55 + OE1_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.354355e-06 ; 0.349785 -3.354355e-06 0.000000e+00 2.128699e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 56 + OE1_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 57 + OE1_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 58 + OE1_Lyso_5 O_Lyso_7 1 0.000000e+00 4.489502e-06 ; 0.358385 -4.489502e-06 0.000000e+00 1.836978e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 60 OE1_Lyso_5 CA_Lyso_8 1 3.761717e-03 2.335356e-05 ; 0.428708 1.514813e-01 5.684629e-02 3.081605e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 62 OE1_Lyso_5 CB_Lyso_8 1 7.504215e-04 6.702595e-07 ; 0.310329 2.100427e-01 1.740621e-01 3.057620e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 63 OE1_Lyso_5 CG_Lyso_8 1 9.848971e-04 1.321018e-06 ; 0.332088 1.835748e-01 1.639746e-01 4.793440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 64 @@ -10454,10 +10600,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 CZ_Lyso_8 1 6.587394e-04 4.570374e-07 ; 0.297536 2.373644e-01 3.696964e-01 3.838822e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 67 OE1_Lyso_5 NH1_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 68 OE1_Lyso_5 NH2_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 69 - OE1_Lyso_5 C_Lyso_8 1 0.000000e+00 1.219389e-06 ; 0.321498 -1.219389e-06 6.670000e-06 2.528675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 70 - OE1_Lyso_5 O_Lyso_8 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 71 - OE1_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.562174e-06 ; 0.358865 -4.562174e-06 1.394925e-04 6.023075e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 73 + OE1_Lyso_5 O_Lyso_8 1 0.000000e+00 2.488057e-06 ; 0.341184 -2.488057e-06 0.000000e+00 1.691800e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 71 OE1_Lyso_5 CG1_Lyso_9 1 1.112254e-03 2.141314e-06 ; 0.352706 1.444334e-01 5.342421e-02 3.316747e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 75 + OE1_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.281789e-06 ; 0.322838 -1.281789e-06 0.000000e+00 2.035877e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 76 OE1_Lyso_5 CD_Lyso_9 1 1.179931e-03 2.019328e-06 ; 0.345853 1.723640e-01 1.304115e-01 4.730152e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 77 OE1_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 79 OE1_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 41 84 @@ -10525,7 +10670,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 446 OE1_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 454 OE1_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 461 - OE1_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.756829e-06 ; 0.331432 -1.756829e-06 8.722575e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 465 OE1_Lyso_5 CD_Lyso_60 1 4.106526e-04 5.849110e-07 ; 0.335430 7.207743e-02 5.767380e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 466 OE1_Lyso_5 CE_Lyso_60 1 4.136324e-04 2.892204e-07 ; 0.297922 1.478905e-01 2.480539e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 467 OE1_Lyso_5 NZ_Lyso_60 1 8.293329e-05 1.222092e-08 ; 0.229824 1.406999e-01 2.160004e-02 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 41 468 @@ -10665,8 +10809,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 1257 OE1_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 1262 OE1_Lyso_5 O_Lyso_161 1 5.684467e-03 2.474816e-05 ; 0.404088 3.264199e-01 4.999555e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 41 1274 - OE1_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.379848e-06 ; 0.357647 -4.379848e-06 1.474800e-04 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 41 1276 - OE1_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.072283e-06 ; 0.336024 -2.072283e-06 1.839350e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1277 OE1_Lyso_5 CG_Lyso_162 1 2.229302e-03 8.697967e-06 ; 0.396772 1.428433e-01 2.182670e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1278 OE1_Lyso_5 CD_Lyso_162 1 4.008080e-03 5.164038e-06 ; 0.329870 7.777202e-01 3.835372e-02 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1279 OE1_Lyso_5 CE_Lyso_162 1 2.650377e-03 1.667756e-06 ; 0.292732 1.052987e+00 1.329016e-01 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1280 @@ -10676,8 +10818,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 42 42 OE2_Lyso_5 C_Lyso_5 1 6.314969e-04 1.100058e-06 ; 0.346876 9.062889e-02 2.130611e-01 3.724955e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 43 OE2_Lyso_5 O_Lyso_5 1 0.000000e+00 2.201944e-06 ; 0.337728 -2.201944e-06 2.635343e-01 1.051264e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 44 - OE2_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 52 - OE2_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 60 + OE2_Lyso_5 N_Lyso_6 1 0.000000e+00 6.866815e-07 ; 0.306476 -6.866815e-07 0.000000e+00 1.566533e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 45 + OE2_Lyso_5 CA_Lyso_6 1 0.000000e+00 1.695323e-06 ; 0.330449 -1.695323e-06 0.000000e+00 1.036968e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 46 + OE2_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.702145e-06 ; 0.330560 -1.702145e-06 0.000000e+00 1.911555e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 47 + OE2_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.875286e-06 ; 0.333239 -1.875286e-06 0.000000e+00 3.827325e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 48 + OE2_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.355784e-06 ; 0.324351 -1.355784e-06 0.000000e+00 3.030012e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 50 + OE2_Lyso_5 C_Lyso_6 1 0.000000e+00 7.317237e-07 ; 0.308103 -7.317237e-07 0.000000e+00 2.649510e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 51 + OE2_Lyso_5 O_Lyso_6 1 0.000000e+00 4.393148e-06 ; 0.357738 -4.393148e-06 0.000000e+00 4.478243e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 52 + OE2_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.997579e-06 ; 0.354936 -3.997579e-06 0.000000e+00 4.961055e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 54 + OE2_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.754029e-06 ; 0.344084 -2.754029e-06 0.000000e+00 9.058935e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 55 + OE2_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.354355e-06 ; 0.349785 -3.354355e-06 0.000000e+00 2.128699e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 56 + OE2_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 57 + OE2_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 58 + OE2_Lyso_5 O_Lyso_7 1 0.000000e+00 4.489502e-06 ; 0.358385 -4.489502e-06 0.000000e+00 1.836978e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 60 OE2_Lyso_5 CA_Lyso_8 1 3.761717e-03 2.335356e-05 ; 0.428708 1.514813e-01 5.684629e-02 3.081605e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 62 OE2_Lyso_5 CB_Lyso_8 1 7.504215e-04 6.702595e-07 ; 0.310329 2.100427e-01 1.740621e-01 3.057620e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 63 OE2_Lyso_5 CG_Lyso_8 1 9.848971e-04 1.321018e-06 ; 0.332088 1.835748e-01 1.639746e-01 4.793440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 64 @@ -10686,10 +10839,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 CZ_Lyso_8 1 6.587394e-04 4.570374e-07 ; 0.297536 2.373644e-01 3.696964e-01 3.838822e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 67 OE2_Lyso_5 NH1_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 68 OE2_Lyso_5 NH2_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 69 - OE2_Lyso_5 C_Lyso_8 1 0.000000e+00 1.219389e-06 ; 0.321498 -1.219389e-06 6.670000e-06 2.528675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 70 - OE2_Lyso_5 O_Lyso_8 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 71 - OE2_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.562174e-06 ; 0.358865 -4.562174e-06 1.394925e-04 6.023075e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 73 + OE2_Lyso_5 O_Lyso_8 1 0.000000e+00 2.488057e-06 ; 0.341184 -2.488057e-06 0.000000e+00 1.691800e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 71 OE2_Lyso_5 CG1_Lyso_9 1 1.112254e-03 2.141314e-06 ; 0.352706 1.444334e-01 5.342421e-02 3.316747e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 75 + OE2_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.281789e-06 ; 0.322838 -1.281789e-06 0.000000e+00 2.035877e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 76 OE2_Lyso_5 CD_Lyso_9 1 1.179931e-03 2.019328e-06 ; 0.345853 1.723640e-01 1.304115e-01 4.730152e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 77 OE2_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 79 OE2_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 42 84 @@ -10757,7 +10909,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 446 OE2_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 454 OE2_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 461 - OE2_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.756829e-06 ; 0.331432 -1.756829e-06 8.722575e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 465 OE2_Lyso_5 CD_Lyso_60 1 4.106526e-04 5.849110e-07 ; 0.335430 7.207743e-02 5.767380e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 466 OE2_Lyso_5 CE_Lyso_60 1 4.136324e-04 2.892204e-07 ; 0.297922 1.478905e-01 2.480539e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 467 OE2_Lyso_5 NZ_Lyso_60 1 8.293329e-05 1.222092e-08 ; 0.229824 1.406999e-01 2.160004e-02 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 42 468 @@ -10897,8 +11048,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 1257 OE2_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 1262 OE2_Lyso_5 O_Lyso_161 1 5.684467e-03 2.474816e-05 ; 0.404088 3.264199e-01 4.999555e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 42 1274 - OE2_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.379848e-06 ; 0.357647 -4.379848e-06 1.474800e-04 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 42 1276 - OE2_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.072283e-06 ; 0.336024 -2.072283e-06 1.839350e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1277 OE2_Lyso_5 CG_Lyso_162 1 2.229302e-03 8.697967e-06 ; 0.396772 1.428433e-01 2.182670e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1278 OE2_Lyso_5 CD_Lyso_162 1 4.008080e-03 5.164038e-06 ; 0.329870 7.777202e-01 3.835372e-02 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1279 OE2_Lyso_5 CE_Lyso_162 1 2.650377e-03 1.667756e-06 ; 0.292732 1.052987e+00 1.329016e-01 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1280 @@ -10906,11 +11055,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O1_Lyso_162 1 2.679289e-03 6.703126e-06 ; 0.368448 2.677328e-01 3.835855e-03 0.000000e+00 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 42 1283 OE2_Lyso_5 O2_Lyso_162 1 2.679289e-03 6.703126e-06 ; 0.368448 2.677328e-01 3.835855e-03 0.000000e+00 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 42 1284 C_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.991047e-01 9.996041e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 48 + C_Lyso_5 SD_Lyso_6 1 0.000000e+00 3.491002e-06 ; 0.350950 -3.491002e-06 0.000000e+00 1.787781e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 43 49 + C_Lyso_5 CE_Lyso_6 1 0.000000e+00 3.770668e-06 ; 0.353212 -3.770668e-06 0.000000e+00 7.498387e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 50 C_Lyso_5 O_Lyso_6 1 0.000000e+00 3.404842e-06 ; 0.350220 -3.404842e-06 1.000000e+00 9.004326e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 43 52 C_Lyso_5 N_Lyso_7 1 0.000000e+00 8.359822e-07 ; 0.311542 -8.359822e-07 9.999921e-01 9.365147e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 43 53 C_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.686232e-06 ; 0.352546 -3.686232e-06 9.999755e-01 7.274539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 54 C_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.495582e-05 ; 0.396188 -1.495582e-05 1.886785e-01 1.421812e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 55 + C_Lyso_5 CG_Lyso_7 1 0.000000e+00 1.227382e-05 ; 0.389716 -1.227382e-05 0.000000e+00 2.160517e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 56 + C_Lyso_5 CD1_Lyso_7 1 0.000000e+00 3.209175e-06 ; 0.348497 -3.209175e-06 0.000000e+00 2.582991e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 57 + C_Lyso_5 CD2_Lyso_7 1 0.000000e+00 3.209175e-06 ; 0.348497 -3.209175e-06 0.000000e+00 2.582991e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 58 C_Lyso_5 C_Lyso_7 1 3.181611e-03 1.351302e-05 ; 0.402424 1.872759e-01 9.912502e-01 2.698507e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 43 59 + C_Lyso_5 O_Lyso_7 1 0.000000e+00 4.770353e-07 ; 0.297312 -4.770353e-07 0.000000e+00 2.390753e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 43 60 C_Lyso_5 N_Lyso_8 1 1.620391e-03 2.059566e-06 ; 0.329124 3.187160e-01 1.000000e+00 2.170197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 43 61 C_Lyso_5 CA_Lyso_8 1 3.995725e-03 1.377822e-05 ; 0.388687 2.896929e-01 1.000000e+00 3.793537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 62 C_Lyso_5 CB_Lyso_8 1 2.810145e-03 6.539334e-06 ; 0.364027 3.019006e-01 9.999873e-01 2.999300e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 63 @@ -10925,23 +11080,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_5 CA_Lyso_9 1 1.222397e-02 1.102341e-04 ; 0.456230 3.388821e-01 9.787178e-01 7.585750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 73 C_Lyso_5 CB_Lyso_9 1 8.084113e-03 4.809996e-05 ; 0.425682 3.396723e-01 9.937132e-01 2.613700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 74 C_Lyso_5 CG1_Lyso_9 1 5.858309e-03 2.531900e-05 ; 0.403595 3.388738e-01 9.785624e-01 3.795725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 75 - C_Lyso_5 CG2_Lyso_9 1 0.000000e+00 5.417514e-06 ; 0.364041 -5.417514e-06 5.532950e-04 3.993175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 76 C_Lyso_5 CD_Lyso_9 1 4.381179e-03 1.480799e-05 ; 0.387392 3.240605e-01 7.358578e-01 7.922450e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 77 - C_Lyso_5 CB_Lyso_161 1 0.000000e+00 6.932329e-06 ; 0.371598 -6.932329e-06 6.040425e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 43 1265 - C_Lyso_5 CG_Lyso_161 1 0.000000e+00 4.708847e-06 ; 0.359812 -4.708847e-06 4.682500e-06 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1266 C_Lyso_5 CD1_Lyso_161 1 8.794943e-03 5.185279e-05 ; 0.425034 3.729357e-01 6.167882e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1267 C_Lyso_5 CD2_Lyso_161 1 8.794943e-03 5.185279e-05 ; 0.425034 3.729357e-01 6.167882e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1268 - C_Lyso_5 CE1_Lyso_161 1 0.000000e+00 3.694431e-06 ; 0.352611 -3.694431e-06 6.585750e-05 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1269 - C_Lyso_5 CE2_Lyso_161 1 0.000000e+00 3.694431e-06 ; 0.352611 -3.694431e-06 6.585750e-05 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1270 - C_Lyso_5 CE_Lyso_162 1 0.000000e+00 6.806285e-06 ; 0.371030 -6.806285e-06 6.911850e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 43 1280 O_Lyso_5 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 44 O_Lyso_5 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999948e-01 9.999551e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 47 - O_Lyso_5 CG_Lyso_6 1 0.000000e+00 5.970799e-06 ; 0.367003 -5.970799e-06 1.130680e-03 6.456089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 48 + O_Lyso_5 CG_Lyso_6 1 0.000000e+00 5.896107e-06 ; 0.366618 -5.896107e-06 1.130680e-03 6.456089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 48 + O_Lyso_5 SD_Lyso_6 1 0.000000e+00 1.853092e-06 ; 0.332908 -1.853092e-06 0.000000e+00 9.005744e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 44 49 + O_Lyso_5 CE_Lyso_6 1 0.000000e+00 2.784286e-06 ; 0.344397 -2.784286e-06 0.000000e+00 4.458804e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 50 O_Lyso_5 C_Lyso_6 1 0.000000e+00 3.659612e-07 ; 0.290817 -3.659612e-07 9.999978e-01 9.776851e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 51 O_Lyso_5 O_Lyso_6 1 0.000000e+00 1.672308e-06 ; 0.330073 -1.672308e-06 9.999862e-01 8.599296e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 44 52 O_Lyso_5 N_Lyso_7 1 0.000000e+00 1.602152e-06 ; 0.328896 -1.602152e-06 9.999044e-01 5.777039e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 44 53 O_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.591927e-06 ; 0.351785 -3.591927e-06 9.988990e-01 4.271474e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 44 54 - O_Lyso_5 CB_Lyso_7 1 0.000000e+00 3.326615e-06 ; 0.349543 -3.326615e-06 2.858250e-05 1.449910e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 55 + O_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.118848e-06 ; 0.336647 -2.118848e-06 2.858250e-05 1.449910e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 55 + O_Lyso_5 CG_Lyso_7 1 0.000000e+00 7.383337e-06 ; 0.373555 -7.383337e-06 0.000000e+00 2.276850e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 44 56 + O_Lyso_5 CD1_Lyso_7 1 0.000000e+00 2.951146e-06 ; 0.346072 -2.951146e-06 0.000000e+00 9.771853e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 57 + O_Lyso_5 CD2_Lyso_7 1 0.000000e+00 2.951146e-06 ; 0.346072 -2.951146e-06 0.000000e+00 9.771853e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 58 O_Lyso_5 C_Lyso_7 1 1.675264e-03 3.436555e-06 ; 0.356457 2.041660e-01 9.401391e-01 1.849194e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 59 O_Lyso_5 O_Lyso_7 1 2.415090e-03 1.567196e-05 ; 0.431882 9.304298e-02 4.362737e-01 7.281175e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 44 60 O_Lyso_5 N_Lyso_8 1 4.900752e-04 2.088094e-07 ; 0.274314 2.875513e-01 9.996348e-01 3.951690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 44 61 @@ -10961,7 +11115,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_5 CG1_Lyso_9 1 1.082777e-03 8.624719e-07 ; 0.304463 3.398390e-01 9.969061e-01 6.638200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 75 O_Lyso_5 CG2_Lyso_9 1 1.103752e-03 2.259163e-06 ; 0.356325 1.348142e-01 1.928716e-02 4.511850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 76 O_Lyso_5 CD_Lyso_9 1 1.388594e-03 1.444052e-06 ; 0.318299 3.338163e-01 8.878160e-01 9.094000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 77 - O_Lyso_5 C_Lyso_9 1 0.000000e+00 1.259753e-06 ; 0.322372 -1.259753e-06 4.693500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 78 O_Lyso_5 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 79 O_Lyso_5 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 84 O_Lyso_5 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 85 @@ -11163,24 +11316,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_5 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1255 O_Lyso_5 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1257 O_Lyso_5 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1262 - O_Lyso_5 CA_Lyso_161 1 0.000000e+00 7.679716e-06 ; 0.374782 -7.679716e-06 3.647500e-06 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 44 1264 - O_Lyso_5 CB_Lyso_161 1 0.000000e+00 2.260740e-06 ; 0.338471 -2.260740e-06 5.026950e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 44 1265 O_Lyso_5 CD1_Lyso_161 1 3.418295e-03 9.704540e-06 ; 0.376294 3.010122e-01 4.457732e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1267 O_Lyso_5 CD2_Lyso_161 1 3.418295e-03 9.704540e-06 ; 0.376294 3.010122e-01 4.457732e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1268 - O_Lyso_5 CE1_Lyso_161 1 0.000000e+00 1.013956e-06 ; 0.316593 -1.013956e-06 2.476200e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1269 - O_Lyso_5 CE2_Lyso_161 1 0.000000e+00 1.013956e-06 ; 0.316593 -1.013956e-06 2.476200e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1270 - O_Lyso_5 O_Lyso_161 1 0.000000e+00 3.367882e-06 ; 0.349902 -3.367882e-06 4.991775e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 44 1274 - O_Lyso_5 CE_Lyso_162 1 0.000000e+00 2.161508e-06 ; 0.337207 -2.161508e-06 7.016100e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 44 1280 + O_Lyso_5 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1274 O_Lyso_5 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1283 O_Lyso_5 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1284 N_Lyso_6 SD_Lyso_6 1 0.000000e+00 5.097512e-06 ; 0.362198 -5.097512e-06 5.174595e-03 5.315333e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 45 49 - N_Lyso_6 CE_Lyso_6 1 0.000000e+00 3.964314e-06 ; 0.354689 -3.964314e-06 2.339350e-04 2.084828e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 50 + N_Lyso_6 CE_Lyso_6 1 0.000000e+00 3.202135e-06 ; 0.348434 -3.202135e-06 2.339350e-04 2.084828e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 50 N_Lyso_6 CA_Lyso_7 1 0.000000e+00 4.302726e-06 ; 0.357118 -4.302726e-06 9.999968e-01 9.999134e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 54 N_Lyso_6 CB_Lyso_7 1 0.000000e+00 6.228537e-06 ; 0.368298 -6.228537e-06 2.350657e-01 1.939032e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 55 N_Lyso_6 CG_Lyso_7 1 0.000000e+00 9.892589e-05 ; 0.463741 -9.892589e-05 1.099591e-02 1.858306e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 56 - N_Lyso_6 CD1_Lyso_7 1 0.000000e+00 2.798166e-06 ; 0.344540 -2.798166e-06 1.203075e-04 2.712376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 57 - N_Lyso_6 CD2_Lyso_7 1 0.000000e+00 2.798166e-06 ; 0.344540 -2.798166e-06 1.203075e-04 2.712376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 58 + N_Lyso_6 CD1_Lyso_7 1 0.000000e+00 1.452681e-06 ; 0.326223 -1.452681e-06 0.000000e+00 1.500645e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 57 + N_Lyso_6 CD2_Lyso_7 1 0.000000e+00 1.452681e-06 ; 0.326223 -1.452681e-06 0.000000e+00 1.500645e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 58 N_Lyso_6 C_Lyso_7 1 2.201697e-03 1.110132e-05 ; 0.414098 1.091642e-01 3.549738e-01 4.344240e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 45 59 + N_Lyso_6 O_Lyso_7 1 0.000000e+00 2.349310e-07 ; 0.280271 -2.349310e-07 0.000000e+00 1.875343e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 45 60 N_Lyso_6 N_Lyso_8 1 3.493153e-03 1.044323e-05 ; 0.379550 2.921060e-01 8.598850e-01 3.114002e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 45 61 N_Lyso_6 CA_Lyso_8 1 1.237157e-02 1.221501e-04 ; 0.463175 3.132535e-01 8.298823e-01 2.000625e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 62 N_Lyso_6 CB_Lyso_8 1 7.534381e-03 5.777805e-05 ; 0.444071 2.456249e-01 1.626708e-01 9.123925e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 63 @@ -11188,12 +11337,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_6 CA_Lyso_9 1 6.892093e-03 8.149084e-05 ; 0.477302 1.457248e-01 2.379291e-02 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 73 N_Lyso_6 CB_Lyso_9 1 1.188641e-02 1.101858e-04 ; 0.458331 3.205651e-01 6.879913e-01 1.676850e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 74 N_Lyso_6 CG1_Lyso_9 1 7.219375e-03 5.159724e-05 ; 0.438889 2.525298e-01 1.857866e-01 5.004200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 75 - N_Lyso_6 CG2_Lyso_9 1 0.000000e+00 3.186922e-06 ; 0.348295 -3.186922e-06 4.996875e-04 4.826425e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 76 N_Lyso_6 CD_Lyso_9 1 5.262059e-03 2.496912e-05 ; 0.409928 2.772350e-01 2.988647e-01 7.285700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 77 - N_Lyso_6 CZ3_Lyso_158 1 0.000000e+00 1.637743e-06 ; 0.329499 -1.637743e-06 6.400100e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1246 - N_Lyso_6 CH2_Lyso_158 1 0.000000e+00 1.902732e-06 ; 0.333643 -1.902732e-06 1.947250e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1247 - N_Lyso_6 CB_Lyso_161 1 0.000000e+00 3.939165e-06 ; 0.354501 -3.939165e-06 7.053900e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 45 1265 - N_Lyso_6 CG_Lyso_161 1 0.000000e+00 1.786621e-06 ; 0.331897 -1.786621e-06 3.279850e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1266 N_Lyso_6 CD1_Lyso_161 1 1.544252e-02 7.243511e-05 ; 0.409140 8.230519e-01 4.706418e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1267 N_Lyso_6 CD2_Lyso_161 1 1.544252e-02 7.243511e-05 ; 0.409140 8.230519e-01 4.706418e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1268 N_Lyso_6 CE1_Lyso_161 1 6.242852e-03 3.131613e-05 ; 0.413743 3.111273e-01 4.666022e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1269 @@ -11209,7 +11353,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.315285e-05 ; 0.410882 -2.315285e-05 1.000000e+00 4.405367e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 62 CA_Lyso_6 CB_Lyso_8 1 8.663971e-03 1.737180e-04 ; 0.521220 1.080262e-01 8.496391e-01 1.062827e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 63 CA_Lyso_6 CG_Lyso_8 1 0.000000e+00 2.848220e-04 ; 0.506463 -2.848220e-04 1.570639e-02 1.269785e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 64 + CA_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.867135e-05 ; 0.403582 -1.867135e-05 0.000000e+00 3.649482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 65 + CA_Lyso_6 NE_Lyso_8 1 0.000000e+00 2.929041e-06 ; 0.345855 -2.929041e-06 0.000000e+00 6.383185e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 66 + CA_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.911088e-06 ; 0.361076 -4.911088e-06 0.000000e+00 8.153632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 46 67 + CA_Lyso_6 NH1_Lyso_8 1 0.000000e+00 3.858343e-06 ; 0.353889 -3.858343e-06 0.000000e+00 6.279215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 68 + CA_Lyso_6 NH2_Lyso_8 1 0.000000e+00 3.858343e-06 ; 0.353889 -3.858343e-06 0.000000e+00 6.279215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 69 CA_Lyso_6 C_Lyso_8 1 9.771304e-03 1.396778e-04 ; 0.492639 1.708905e-01 5.761667e-01 2.149915e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 46 70 + CA_Lyso_6 O_Lyso_8 1 0.000000e+00 2.645197e-06 ; 0.342929 -2.645197e-06 0.000000e+00 3.010994e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 46 71 CA_Lyso_6 N_Lyso_9 1 7.363959e-03 3.987364e-05 ; 0.419047 3.399985e-01 9.999702e-01 9.891450e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 72 CA_Lyso_6 CA_Lyso_9 1 1.169415e-02 1.333500e-04 ; 0.474429 2.563798e-01 1.000000e+00 7.201802e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 73 CA_Lyso_6 CB_Lyso_9 1 5.711214e-03 3.298792e-05 ; 0.423582 2.471963e-01 1.000000e+00 8.593847e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 74 @@ -11226,7 +11376,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CG_Lyso_101 1 9.305613e-03 1.269242e-04 ; 0.488802 1.705633e-01 2.473657e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 784 CA_Lyso_6 ND2_Lyso_101 1 5.621395e-02 5.353381e-04 ; 0.460395 1.475707e+00 8.961234e-01 2.500900e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 46 786 CA_Lyso_6 CE3_Lyso_158 1 5.061249e-02 7.264072e-04 ; 0.492970 8.816076e-01 6.130589e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1244 - CA_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 2.443675e-05 ; 0.412734 -2.443675e-05 3.115000e-06 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1245 CA_Lyso_6 CZ3_Lyso_158 1 5.397826e-02 5.051122e-04 ; 0.459052 1.442082e+00 7.699062e-01 2.495975e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1246 CA_Lyso_6 CH2_Lyso_158 1 5.727600e-02 6.418684e-04 ; 0.473056 1.277731e+00 3.665987e-01 3.958000e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1247 CA_Lyso_6 CA_Lyso_161 1 1.204927e-01 3.824467e-03 ; 0.562689 9.490526e-01 8.312722e-02 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 46 1264 @@ -11238,30 +11387,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CE2_Lyso_161 1 1.226404e-02 2.511902e-05 ; 0.356365 1.496941e+00 9.862835e-01 2.501050e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1270 CA_Lyso_6 CZ_Lyso_161 1 3.498037e-02 2.041821e-04 ; 0.424325 1.498205e+00 9.919268e-01 2.498750e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1271 CA_Lyso_6 OH_Lyso_161 1 3.200652e-02 1.952112e-04 ; 0.427443 1.311934e+00 4.278139e-01 9.730000e-06 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 46 1272 - CA_Lyso_6 CE_Lyso_162 1 0.000000e+00 3.576881e-05 ; 0.426048 -3.576881e-05 4.934775e-04 2.396275e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 46 1280 CB_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.199396e-05 ; 0.409127 -2.199396e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 54 CB_Lyso_6 CB_Lyso_7 1 0.000000e+00 1.222970e-05 ; 0.389599 -1.222970e-05 9.982217e-01 5.015337e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 55 CB_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.815132e-05 ; 0.417630 -2.815132e-05 9.818247e-01 2.696109e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 56 CB_Lyso_6 CD1_Lyso_7 1 2.135520e-03 8.805368e-06 ; 0.400443 1.294791e-01 6.581851e-01 5.448719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 57 CB_Lyso_6 CD2_Lyso_7 1 2.135520e-03 8.805368e-06 ; 0.400443 1.294791e-01 6.581851e-01 5.448719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 58 CB_Lyso_6 C_Lyso_7 1 0.000000e+00 9.647679e-05 ; 0.462774 -9.647679e-05 2.726288e-02 6.134428e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 59 - CB_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.797914e-05 ; 0.402313 -1.797914e-05 7.632950e-04 1.269482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 73 + CB_Lyso_6 O_Lyso_7 1 0.000000e+00 1.978366e-06 ; 0.334728 -1.978366e-06 0.000000e+00 2.658223e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 47 60 + CB_Lyso_6 N_Lyso_8 1 0.000000e+00 3.025704e-06 ; 0.346792 -3.025704e-06 0.000000e+00 8.704663e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 61 + CB_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.588364e-05 ; 0.414717 -2.588364e-05 0.000000e+00 1.300667e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 62 + CB_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.110570e-05 ; 0.386482 -1.110570e-05 0.000000e+00 6.202174e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 63 + CB_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.384825e-05 ; 0.393655 -1.384825e-05 0.000000e+00 7.697456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 64 + CB_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.176448e-05 ; 0.388342 -1.176448e-05 0.000000e+00 3.988672e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 65 + CB_Lyso_6 NE_Lyso_8 1 0.000000e+00 1.990298e-06 ; 0.334896 -1.990298e-06 0.000000e+00 1.290792e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 66 + CB_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.695664e-06 ; 0.359728 -4.695664e-06 0.000000e+00 1.546903e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 67 + CB_Lyso_6 NH1_Lyso_8 1 0.000000e+00 3.827640e-06 ; 0.353653 -3.827640e-06 0.000000e+00 1.416518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 68 + CB_Lyso_6 NH2_Lyso_8 1 0.000000e+00 3.827640e-06 ; 0.353653 -3.827640e-06 0.000000e+00 1.416518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 69 + CB_Lyso_6 C_Lyso_8 1 0.000000e+00 3.577280e-06 ; 0.351665 -3.577280e-06 0.000000e+00 2.443912e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 70 + CB_Lyso_6 O_Lyso_8 1 0.000000e+00 2.851919e-06 ; 0.345087 -2.851919e-06 0.000000e+00 3.478245e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 47 71 + CB_Lyso_6 N_Lyso_9 1 0.000000e+00 3.851007e-06 ; 0.353833 -3.851007e-06 0.000000e+00 1.967140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 72 + CB_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.488959e-05 ; 0.396041 -1.488959e-05 7.632950e-04 1.269482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 73 CB_Lyso_6 CB_Lyso_9 1 1.680870e-02 3.643826e-04 ; 0.528045 1.938432e-01 4.132062e-01 9.913450e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 74 CB_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.288703e-05 ; 0.391303 -1.288703e-05 3.248347e-03 1.067700e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 75 - CB_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.203385e-05 ; 0.389075 -1.203385e-05 7.815950e-04 7.002117e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 76 + CB_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.095683e-05 ; 0.386047 -1.095683e-05 7.815950e-04 7.002117e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 76 CB_Lyso_6 CD_Lyso_9 1 4.051037e-03 5.132000e-05 ; 0.482822 7.994396e-02 4.379449e-02 9.404377e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 77 - CB_Lyso_6 CA_Lyso_10 1 0.000000e+00 5.457706e-05 ; 0.441317 -5.457706e-05 1.335250e-05 5.872075e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 81 CB_Lyso_6 CG_Lyso_10 1 6.206933e-03 5.991129e-05 ; 0.461429 1.607628e-01 3.177747e-02 1.400200e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 83 CB_Lyso_6 OD1_Lyso_10 1 2.424456e-03 7.311433e-06 ; 0.380100 2.009861e-01 7.236507e-02 1.513192e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 47 84 CB_Lyso_6 OD2_Lyso_10 1 2.424456e-03 7.311433e-06 ; 0.380100 2.009861e-01 7.236507e-02 1.513192e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 47 85 CB_Lyso_6 CA_Lyso_97 1 4.566195e-02 1.027208e-03 ; 0.531313 5.074466e-01 1.132075e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 47 759 CB_Lyso_6 CB_Lyso_97 1 5.014944e-02 6.142541e-04 ; 0.480117 1.023586e+00 1.163810e-01 4.287000e-05 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 47 760 - CB_Lyso_6 C_Lyso_97 1 0.000000e+00 8.023642e-06 ; 0.376153 -8.023642e-06 1.880750e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 761 - CB_Lyso_6 CA_Lyso_98 1 0.000000e+00 3.578555e-05 ; 0.426065 -3.578555e-05 4.917225e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 47 764 CB_Lyso_6 CB_Lyso_101 1 6.353697e-02 9.076895e-04 ; 0.492589 1.111874e+00 1.733772e-01 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 47 783 CB_Lyso_6 CG_Lyso_101 1 3.410904e-02 3.056641e-04 ; 0.455753 9.515564e-01 8.407223e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 784 CB_Lyso_6 ND2_Lyso_101 1 2.075069e-02 7.191036e-05 ; 0.389009 1.496972e+00 9.864235e-01 2.501275e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 47 786 - CB_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.294667e-06 ; 0.373179 -7.294667e-06 4.100350e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1241 CB_Lyso_6 CE3_Lyso_158 1 3.931252e-02 2.801210e-04 ; 0.438668 1.379292e+00 5.798611e-01 2.498800e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1244 CB_Lyso_6 CZ2_Lyso_158 1 3.797400e-02 3.393467e-04 ; 0.455540 1.062354e+00 1.386422e-01 7.417725e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1245 CB_Lyso_6 CZ3_Lyso_158 1 1.368631e-02 3.128695e-05 ; 0.362949 1.496750e+00 9.854351e-01 4.208275e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1246 @@ -11282,12 +11439,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CG_Lyso_7 1 5.451566e-03 6.831952e-05 ; 0.481952 1.087521e-01 8.499406e-01 1.048456e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 56 CG_Lyso_6 CD1_Lyso_7 1 2.783905e-03 1.249689e-05 ; 0.406154 1.550411e-01 6.811679e-01 3.448102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 57 CG_Lyso_6 CD2_Lyso_7 1 2.783905e-03 1.249689e-05 ; 0.406154 1.550411e-01 6.811679e-01 3.448102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 58 - CG_Lyso_6 C_Lyso_7 1 0.000000e+00 1.121780e-05 ; 0.386805 -1.121780e-05 1.191000e-05 2.779094e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 59 + CG_Lyso_6 C_Lyso_7 1 0.000000e+00 6.575021e-06 ; 0.369963 -6.575021e-06 1.191000e-05 2.779094e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 59 + CG_Lyso_6 O_Lyso_7 1 0.000000e+00 3.370062e-06 ; 0.349921 -3.370062e-06 0.000000e+00 1.929871e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 48 60 + CG_Lyso_6 N_Lyso_8 1 0.000000e+00 3.218587e-06 ; 0.348582 -3.218587e-06 0.000000e+00 5.400797e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 61 + CG_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.716158e-05 ; 0.416386 -2.716158e-05 0.000000e+00 1.231647e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 62 + CG_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.372249e-05 ; 0.393356 -1.372249e-05 0.000000e+00 6.230300e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 63 + CG_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.757174e-05 ; 0.401545 -1.757174e-05 0.000000e+00 6.678162e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 64 + CG_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.255941e-05 ; 0.390464 -1.255941e-05 0.000000e+00 4.297600e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 65 + CG_Lyso_6 NE_Lyso_8 1 0.000000e+00 4.163712e-06 ; 0.356142 -4.163712e-06 0.000000e+00 1.289183e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 66 + CG_Lyso_6 CZ_Lyso_8 1 0.000000e+00 3.831440e-06 ; 0.353682 -3.831440e-06 0.000000e+00 1.550472e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 67 + CG_Lyso_6 NH1_Lyso_8 1 0.000000e+00 6.212764e-06 ; 0.368220 -6.212764e-06 0.000000e+00 9.986307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 68 + CG_Lyso_6 NH2_Lyso_8 1 0.000000e+00 6.212764e-06 ; 0.368220 -6.212764e-06 0.000000e+00 9.986307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 69 + CG_Lyso_6 C_Lyso_8 1 0.000000e+00 3.580634e-06 ; 0.351693 -3.580634e-06 0.000000e+00 1.453556e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 70 + CG_Lyso_6 O_Lyso_8 1 0.000000e+00 3.768935e-06 ; 0.353198 -3.768935e-06 0.000000e+00 2.201717e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 48 71 + CG_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.505810e-05 ; 0.396413 -1.505810e-05 0.000000e+00 1.003080e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 73 CG_Lyso_6 CB_Lyso_9 1 1.430434e-02 3.283122e-04 ; 0.533093 1.558075e-01 1.647273e-01 8.216497e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 74 - CG_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.679392e-05 ; 0.400033 -1.679392e-05 1.554000e-04 9.575375e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 75 - CG_Lyso_6 CG2_Lyso_9 1 0.000000e+00 9.578789e-06 ; 0.381747 -9.578789e-06 5.179575e-04 6.589680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 76 + CG_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.153865e-05 ; 0.387715 -1.153865e-05 1.554000e-04 9.575375e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 75 + CG_Lyso_6 CG2_Lyso_9 1 0.000000e+00 7.777314e-06 ; 0.375177 -7.777314e-06 5.179575e-04 6.589680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 76 CG_Lyso_6 CD_Lyso_9 1 0.000000e+00 7.200558e-06 ; 0.372775 -7.200558e-06 2.348912e-03 9.375495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 77 - CG_Lyso_6 CA_Lyso_10 1 0.000000e+00 3.809918e-05 ; 0.428295 -3.809918e-05 3.955950e-04 8.934850e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 81 CG_Lyso_6 CB_Lyso_10 1 1.389509e-02 2.058029e-04 ; 0.495562 2.345369e-01 1.314159e-01 1.099497e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 82 CG_Lyso_6 CG_Lyso_10 1 8.744457e-03 6.065152e-05 ; 0.436702 3.151839e-01 7.422386e-01 1.724092e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 83 CG_Lyso_6 OD1_Lyso_10 1 2.061366e-03 3.246938e-06 ; 0.341104 3.271721e-01 8.341684e-01 1.538457e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 48 84 @@ -11295,24 +11464,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CA_Lyso_97 1 7.688133e-02 1.750485e-03 ; 0.532381 8.441571e-01 5.176927e-02 1.437250e-05 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 759 CG_Lyso_6 CB_Lyso_97 1 5.706446e-02 7.036111e-04 ; 0.480649 1.157014e+00 2.125686e-01 4.733450e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 760 CG_Lyso_6 C_Lyso_97 1 1.744323e-02 1.814188e-04 ; 0.467207 4.192870e-01 7.603585e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 761 - CG_Lyso_6 O_Lyso_97 1 0.000000e+00 2.731207e-06 ; 0.343845 -2.731207e-06 1.034750e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 48 762 - CG_Lyso_6 N_Lyso_98 1 0.000000e+00 5.876807e-06 ; 0.366518 -5.876807e-06 1.987000e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 763 CG_Lyso_6 CA_Lyso_98 1 9.288898e-02 2.050660e-03 ; 0.529649 1.051901e+00 1.322515e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 764 - CG_Lyso_6 CB_Lyso_98 1 0.000000e+00 1.952041e-05 ; 0.405080 -1.952041e-05 1.038250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 765 CG_Lyso_6 CA_Lyso_101 1 9.635688e-02 2.227748e-03 ; 0.533741 1.041932e+00 1.264313e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 782 CG_Lyso_6 CB_Lyso_101 1 4.856110e-02 3.938769e-04 ; 0.448241 1.496775e+00 9.855456e-01 2.501300e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 783 CG_Lyso_6 CG_Lyso_101 1 3.105548e-02 1.611882e-04 ; 0.416101 1.495834e+00 9.813668e-01 2.646200e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 784 - CG_Lyso_6 OD1_Lyso_101 1 0.000000e+00 2.099710e-06 ; 0.336393 -2.099710e-06 8.635100e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 48 785 CG_Lyso_6 ND2_Lyso_101 1 5.335238e-03 4.875279e-06 ; 0.311512 1.459648e+00 9.991151e-01 1.372925e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 48 786 - CG_Lyso_6 CG_Lyso_148 1 0.000000e+00 1.712092e-05 ; 0.400677 -1.712092e-05 5.476325e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1165 - CG_Lyso_6 CA_Lyso_149 1 0.000000e+00 4.315897e-05 ; 0.432769 -4.315897e-05 1.023450e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1174 - CG_Lyso_6 CB_Lyso_149 1 0.000000e+00 5.157965e-05 ; 0.439245 -5.157965e-05 1.704500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1175 + CG_Lyso_6 NH1_Lyso_145 1 0.000000e+00 3.676082e-07 ; 0.290926 -3.676082e-07 0.000000e+00 1.726322e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 1144 + CG_Lyso_6 NH2_Lyso_145 1 0.000000e+00 3.676082e-07 ; 0.290926 -3.676082e-07 0.000000e+00 1.726322e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 1145 CG_Lyso_6 CG1_Lyso_149 1 4.242510e-02 5.799187e-04 ; 0.488980 7.759230e-01 3.804378e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1176 CG_Lyso_6 CG2_Lyso_149 1 4.242510e-02 5.799187e-04 ; 0.488980 7.759230e-01 3.804378e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1177 CG_Lyso_6 CB_Lyso_152 1 3.340583e-02 8.131404e-04 ; 0.538341 3.430987e-01 5.390560e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1197 CG_Lyso_6 CG2_Lyso_152 1 1.614658e-02 2.309181e-04 ; 0.492678 2.822560e-01 4.095795e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1199 - CG_Lyso_6 CB_Lyso_158 1 0.000000e+00 2.727417e-05 ; 0.416530 -2.727417e-05 6.372500e-06 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1238 - CG_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.157297e-06 ; 0.372588 -7.157297e-06 4.749050e-04 4.625000e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1241 + CG_Lyso_6 NE1_Lyso_158 1 0.000000e+00 4.822483e-07 ; 0.297581 -4.822483e-07 0.000000e+00 1.844690e-03 0.001571 0.001145 4.822483e-06 0.522766 True md_ensemble 48 1242 + CG_Lyso_6 CE2_Lyso_158 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 0.000000e+00 1.889125e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1243 CG_Lyso_6 CE3_Lyso_158 1 4.081181e-02 2.892308e-04 ; 0.438271 1.439684e+00 7.616168e-01 7.802925e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1244 CG_Lyso_6 CZ2_Lyso_158 1 1.481285e-02 1.463890e-04 ; 0.463246 3.747216e-01 3.885309e-02 7.156477e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1245 CG_Lyso_6 CZ3_Lyso_158 1 9.734576e-03 1.932068e-05 ; 0.354501 1.226173e+00 9.912771e-01 3.908467e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1246 @@ -11326,6 +11490,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CE2_Lyso_161 1 3.705225e-03 2.823804e-06 ; 0.302229 1.215443e+00 9.863889e-01 4.082235e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1270 CG_Lyso_6 CZ_Lyso_161 1 4.312489e-03 3.243770e-06 ; 0.301569 1.433329e+00 9.999884e-01 1.547495e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1271 CG_Lyso_6 OH_Lyso_161 1 4.874564e-03 3.963005e-06 ; 0.305503 1.498949e+00 9.952665e-01 4.841625e-04 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 48 1272 + CG_Lyso_6 CE_Lyso_162 1 0.000000e+00 1.728439e-06 ; 0.330982 -1.728439e-06 0.000000e+00 1.986402e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1280 + CG_Lyso_6 NZ_Lyso_162 1 0.000000e+00 7.958937e-07 ; 0.310269 -7.958937e-07 0.000000e+00 2.057372e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 48 1281 SD_Lyso_6 C_Lyso_6 1 0.000000e+00 1.879112e-05 ; 0.403797 -1.879112e-05 9.610905e-01 5.697980e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 51 SD_Lyso_6 O_Lyso_6 1 0.000000e+00 2.927594e-06 ; 0.345841 -2.927594e-06 2.902450e-03 6.654147e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 52 SD_Lyso_6 N_Lyso_7 1 0.000000e+00 8.081269e-06 ; 0.376377 -8.081269e-06 4.863874e-02 1.264065e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 53 @@ -11334,10 +11500,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CG_Lyso_7 1 5.632769e-03 6.072224e-05 ; 0.470007 1.306279e-01 2.631219e-01 2.130605e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 56 SD_Lyso_6 CD1_Lyso_7 1 3.361557e-03 1.282123e-05 ; 0.395274 2.203390e-01 4.231514e-01 6.097177e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 57 SD_Lyso_6 CD2_Lyso_7 1 3.361557e-03 1.282123e-05 ; 0.395274 2.203390e-01 4.231514e-01 6.097177e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 58 + SD_Lyso_6 C_Lyso_7 1 0.000000e+00 1.733816e-06 ; 0.331068 -1.733816e-06 0.000000e+00 1.869379e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 59 + SD_Lyso_6 O_Lyso_7 1 0.000000e+00 1.795927e-06 ; 0.332040 -1.795927e-06 0.000000e+00 3.028868e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 60 + SD_Lyso_6 N_Lyso_8 1 0.000000e+00 1.794801e-06 ; 0.332023 -1.794801e-06 0.000000e+00 4.167612e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 61 + SD_Lyso_6 CA_Lyso_8 1 0.000000e+00 7.164315e-06 ; 0.372619 -7.164315e-06 0.000000e+00 1.709018e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 62 + SD_Lyso_6 CB_Lyso_8 1 0.000000e+00 4.369228e-06 ; 0.357575 -4.369228e-06 0.000000e+00 1.645533e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 63 + SD_Lyso_6 CG_Lyso_8 1 0.000000e+00 6.716928e-06 ; 0.370622 -6.716928e-06 0.000000e+00 2.289506e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 64 + SD_Lyso_6 CD_Lyso_8 1 0.000000e+00 6.966398e-06 ; 0.371750 -6.966398e-06 0.000000e+00 2.157309e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 65 + SD_Lyso_6 NE_Lyso_8 1 0.000000e+00 2.165750e-06 ; 0.337262 -2.165750e-06 0.000000e+00 8.811737e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 66 + SD_Lyso_6 CZ_Lyso_8 1 0.000000e+00 2.436351e-06 ; 0.340587 -2.436351e-06 0.000000e+00 1.310045e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 67 + SD_Lyso_6 NH1_Lyso_8 1 0.000000e+00 2.377132e-06 ; 0.339890 -2.377132e-06 0.000000e+00 1.728239e-02 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 68 + SD_Lyso_6 NH2_Lyso_8 1 0.000000e+00 2.377132e-06 ; 0.339890 -2.377132e-06 0.000000e+00 1.728239e-02 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 69 + SD_Lyso_6 C_Lyso_8 1 0.000000e+00 3.029408e-06 ; 0.346827 -3.029408e-06 0.000000e+00 3.568877e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 70 + SD_Lyso_6 O_Lyso_8 1 0.000000e+00 9.343975e-07 ; 0.314445 -9.343975e-07 0.000000e+00 9.319120e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 71 + SD_Lyso_6 CA_Lyso_9 1 0.000000e+00 5.266620e-06 ; 0.363185 -5.266620e-06 0.000000e+00 5.958667e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 73 + SD_Lyso_6 CB_Lyso_9 1 0.000000e+00 1.610386e-05 ; 0.398637 -1.610386e-05 0.000000e+00 5.512495e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 74 + SD_Lyso_6 CG1_Lyso_9 1 0.000000e+00 3.808868e-06 ; 0.353508 -3.808868e-06 0.000000e+00 6.258652e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 75 + SD_Lyso_6 CG2_Lyso_9 1 0.000000e+00 5.749207e-06 ; 0.365848 -5.749207e-06 0.000000e+00 4.933682e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 76 + SD_Lyso_6 CD_Lyso_9 1 0.000000e+00 5.697312e-06 ; 0.365572 -5.697312e-06 0.000000e+00 7.149572e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 77 + SD_Lyso_6 CA_Lyso_10 1 0.000000e+00 1.370215e-05 ; 0.393308 -1.370215e-05 0.000000e+00 1.700915e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 81 + SD_Lyso_6 CB_Lyso_10 1 0.000000e+00 7.102941e-06 ; 0.372352 -7.102941e-06 0.000000e+00 2.687425e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 82 + SD_Lyso_6 CG_Lyso_10 1 0.000000e+00 3.047662e-06 ; 0.347001 -3.047662e-06 0.000000e+00 3.732725e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 83 SD_Lyso_6 OD1_Lyso_10 1 1.033029e-03 3.440501e-06 ; 0.386442 7.754319e-02 1.372175e-02 3.085910e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 49 84 SD_Lyso_6 OD2_Lyso_10 1 1.033029e-03 3.440501e-06 ; 0.386442 7.754319e-02 1.372175e-02 3.085910e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 49 85 - SD_Lyso_6 CG1_Lyso_94 1 0.000000e+00 5.306906e-06 ; 0.363416 -5.306906e-06 5.948975e-04 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 732 - SD_Lyso_6 CG2_Lyso_94 1 0.000000e+00 5.306906e-06 ; 0.363416 -5.306906e-06 5.948975e-04 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 733 SD_Lyso_6 CA_Lyso_97 1 3.554019e-02 2.111143e-04 ; 0.425565 1.495760e+00 9.810408e-01 5.820400e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 759 SD_Lyso_6 CB_Lyso_97 1 1.312533e-02 3.356477e-05 ; 0.369796 1.283148e+00 9.721745e-01 2.963757e-03 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 760 SD_Lyso_6 C_Lyso_97 1 1.299111e-02 2.818851e-05 ; 0.359808 1.496787e+00 9.856002e-01 2.498550e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 761 @@ -11346,25 +11531,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CA_Lyso_98 1 2.453822e-02 1.004108e-04 ; 0.399935 1.499152e+00 9.961806e-01 2.499600e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 764 SD_Lyso_6 CB_Lyso_98 1 3.147555e-02 2.139210e-04 ; 0.435225 1.157799e+00 2.133231e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 765 SD_Lyso_6 C_Lyso_98 1 3.686260e-03 2.225862e-05 ; 0.426729 1.526208e-01 2.281177e-03 0.000000e+00 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 766 - SD_Lyso_6 N_Lyso_101 1 0.000000e+00 1.635021e-06 ; 0.329453 -1.635021e-06 7.687725e-04 0.000000e+00 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 781 SD_Lyso_6 CA_Lyso_101 1 6.082882e-02 6.238151e-04 ; 0.466113 1.482869e+00 9.255743e-01 2.512850e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 782 SD_Lyso_6 CB_Lyso_101 1 1.142603e-02 2.176872e-05 ; 0.352092 1.499332e+00 9.969898e-01 3.179100e-04 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 783 SD_Lyso_6 CG_Lyso_101 1 1.311687e-02 3.218570e-05 ; 0.367259 1.336402e+00 9.926534e-01 2.379465e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 784 - SD_Lyso_6 OD1_Lyso_101 1 0.000000e+00 1.229816e-06 ; 0.321726 -1.229816e-06 5.345500e-05 1.073960e-03 0.001571 0.001145 8.466732e-07 0.452214 True md_ensemble 49 785 SD_Lyso_6 ND2_Lyso_101 1 2.461195e-03 1.572964e-06 ; 0.293491 9.627499e-01 9.982492e-01 1.292857e-02 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 49 786 - SD_Lyso_6 CG_Lyso_148 1 0.000000e+00 1.156075e-05 ; 0.387777 -1.156075e-05 5.715000e-06 0.000000e+00 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1165 + SD_Lyso_6 CD_Lyso_145 1 0.000000e+00 6.573869e-06 ; 0.369957 -6.573869e-06 0.000000e+00 1.256540e-03 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1141 + SD_Lyso_6 CZ_Lyso_145 1 0.000000e+00 4.705815e-07 ; 0.296975 -4.705815e-07 0.000000e+00 3.154017e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1143 + SD_Lyso_6 NH1_Lyso_145 1 0.000000e+00 3.500078e-07 ; 0.289739 -3.500078e-07 0.000000e+00 3.481405e-03 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 1144 + SD_Lyso_6 NH2_Lyso_145 1 0.000000e+00 3.500078e-07 ; 0.289739 -3.500078e-07 0.000000e+00 3.481405e-03 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 1145 SD_Lyso_6 CA_Lyso_149 1 2.569976e-02 3.625062e-04 ; 0.491546 4.554942e-01 8.953870e-03 0.000000e+00 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1174 SD_Lyso_6 CB_Lyso_149 1 1.743724e-02 2.490787e-04 ; 0.492580 3.051818e-01 4.542442e-03 0.000000e+00 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1175 SD_Lyso_6 CG1_Lyso_149 1 2.847151e-02 1.969712e-04 ; 0.436515 1.028864e+00 1.191880e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1176 SD_Lyso_6 CG2_Lyso_149 1 2.847151e-02 1.969712e-04 ; 0.436515 1.028864e+00 1.191880e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1177 SD_Lyso_6 CB_Lyso_152 1 5.605455e-02 7.438019e-04 ; 0.486565 1.056099e+00 1.347818e-01 1.946450e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1197 - SD_Lyso_6 OG1_Lyso_152 1 0.000000e+00 1.415745e-06 ; 0.325523 -1.415745e-06 2.746350e-04 0.000000e+00 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 49 1198 SD_Lyso_6 CG2_Lyso_152 1 3.158396e-02 2.308972e-04 ; 0.440547 1.080077e+00 1.501917e-01 2.459500e-04 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1199 - SD_Lyso_6 CD2_Lyso_158 1 0.000000e+00 8.265610e-07 ; 0.311248 -8.265610e-07 5.130975e-04 3.759275e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1241 + SD_Lyso_6 CD2_Lyso_158 1 0.000000e+00 5.111091e-07 ; 0.299026 -5.111091e-07 5.130975e-04 3.759275e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1241 + SD_Lyso_6 NE1_Lyso_158 1 0.000000e+00 5.695757e-07 ; 0.301737 -5.695757e-07 0.000000e+00 5.730925e-03 0.001571 0.001145 2.025676e-06 0.486313 True md_ensemble 49 1242 + SD_Lyso_6 CE2_Lyso_158 1 0.000000e+00 9.787728e-07 ; 0.315663 -9.787728e-07 0.000000e+00 1.064496e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1243 SD_Lyso_6 CE3_Lyso_158 1 1.333335e-02 6.169111e-05 ; 0.408207 7.204365e-01 2.479310e-01 9.588540e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1244 SD_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 4.512410e-05 ; 0.434378 -4.512410e-05 3.541358e-02 2.707735e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1245 SD_Lyso_6 CZ3_Lyso_158 1 5.241538e-03 8.605534e-06 ; 0.343468 7.981411e-01 9.864817e-01 2.686293e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1246 SD_Lyso_6 CH2_Lyso_158 1 5.213532e-03 9.762078e-06 ; 0.351076 6.960842e-01 8.450482e-01 3.647971e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1247 + SD_Lyso_6 CA_Lyso_161 1 0.000000e+00 1.336327e-06 ; 0.323961 -1.336327e-06 0.000000e+00 1.719480e-03 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1264 SD_Lyso_6 CB_Lyso_161 1 0.000000e+00 1.297017e-04 ; 0.474328 -1.297017e-04 1.739302e-03 1.141738e-02 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1265 SD_Lyso_6 CG_Lyso_161 1 5.850329e-03 3.344032e-05 ; 0.422845 2.558763e-01 1.952202e-02 6.149240e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1266 SD_Lyso_6 CD1_Lyso_161 1 1.199749e-02 5.469182e-05 ; 0.407198 6.579581e-01 2.168004e-01 1.111693e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1267 @@ -11373,22 +11561,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CE2_Lyso_161 1 1.206756e-02 3.904676e-05 ; 0.384587 9.323814e-01 8.883050e-01 1.319526e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1270 SD_Lyso_6 CZ_Lyso_161 1 1.394231e-02 4.522398e-05 ; 0.384744 1.074585e+00 9.475673e-01 7.407007e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1271 SD_Lyso_6 OH_Lyso_161 1 1.267123e-02 3.233753e-05 ; 0.369670 1.241283e+00 8.215366e-01 3.025605e-03 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 49 1272 + SD_Lyso_6 CE_Lyso_162 1 0.000000e+00 6.485086e-07 ; 0.305019 -6.485086e-07 0.000000e+00 1.809435e-03 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1280 + SD_Lyso_6 NZ_Lyso_162 1 0.000000e+00 6.846448e-07 ; 0.306400 -6.846448e-07 0.000000e+00 2.178125e-03 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 49 1281 CE_Lyso_6 C_Lyso_6 1 0.000000e+00 9.706424e-06 ; 0.382169 -9.706424e-06 9.510400e-03 2.533427e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 51 - CE_Lyso_6 O_Lyso_6 1 0.000000e+00 1.930854e-06 ; 0.334051 -1.930854e-06 7.176325e-04 5.854825e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 52 + CE_Lyso_6 O_Lyso_6 1 0.000000e+00 1.770615e-06 ; 0.331648 -1.770615e-06 7.176325e-04 5.854825e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 52 CE_Lyso_6 N_Lyso_7 1 0.000000e+00 2.814176e-06 ; 0.344704 -2.814176e-06 6.225235e-03 5.776712e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 53 CE_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.765163e-05 ; 0.417007 -2.765163e-05 7.005950e-03 7.325518e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 54 CE_Lyso_6 CB_Lyso_7 1 0.000000e+00 6.457503e-06 ; 0.369407 -6.457503e-06 3.793782e-03 1.392702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 55 CE_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.704705e-06 ; 0.343566 -2.704705e-06 1.020350e-02 2.507854e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 56 CE_Lyso_6 CD1_Lyso_7 1 0.000000e+00 7.863458e-06 ; 0.375521 -7.863458e-06 6.560652e-03 8.859405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 57 CE_Lyso_6 CD2_Lyso_7 1 0.000000e+00 7.863458e-06 ; 0.375521 -7.863458e-06 6.560652e-03 8.859405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 58 + CE_Lyso_6 C_Lyso_7 1 0.000000e+00 3.073887e-06 ; 0.347249 -3.073887e-06 0.000000e+00 2.744685e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 59 + CE_Lyso_6 O_Lyso_7 1 0.000000e+00 2.634264e-06 ; 0.342811 -2.634264e-06 0.000000e+00 4.919090e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 60 + CE_Lyso_6 N_Lyso_8 1 0.000000e+00 9.697818e-07 ; 0.315420 -9.697818e-07 0.000000e+00 6.412395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 61 + CE_Lyso_6 CA_Lyso_8 1 0.000000e+00 1.737189e-05 ; 0.401163 -1.737189e-05 0.000000e+00 4.096253e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 62 + CE_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.160878e-05 ; 0.387911 -1.160878e-05 0.000000e+00 3.404277e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 63 + CE_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.195219e-05 ; 0.388855 -1.195219e-05 0.000000e+00 4.320877e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 64 + CE_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.611196e-05 ; 0.398654 -1.611196e-05 0.000000e+00 4.361359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 65 + CE_Lyso_6 NE_Lyso_8 1 0.000000e+00 3.297241e-06 ; 0.349284 -3.297241e-06 0.000000e+00 1.865599e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 66 + CE_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.821906e-06 ; 0.360525 -4.821906e-06 0.000000e+00 2.437442e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 67 + CE_Lyso_6 NH1_Lyso_8 1 0.000000e+00 4.819137e-06 ; 0.360507 -4.819137e-06 0.000000e+00 2.688547e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 68 + CE_Lyso_6 NH2_Lyso_8 1 0.000000e+00 4.819137e-06 ; 0.360507 -4.819137e-06 0.000000e+00 2.688547e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 69 + CE_Lyso_6 C_Lyso_8 1 0.000000e+00 1.995963e-06 ; 0.334975 -1.995963e-06 0.000000e+00 6.912185e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 70 + CE_Lyso_6 O_Lyso_8 1 0.000000e+00 4.069289e-06 ; 0.355462 -4.069289e-06 0.000000e+00 1.261798e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 71 + CE_Lyso_6 N_Lyso_9 1 0.000000e+00 2.759185e-06 ; 0.344137 -2.759185e-06 0.000000e+00 1.497862e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 72 + CE_Lyso_6 CA_Lyso_9 1 0.000000e+00 3.699744e-05 ; 0.427249 -3.699744e-05 0.000000e+00 9.830748e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 73 + CE_Lyso_6 CB_Lyso_9 1 0.000000e+00 1.708265e-05 ; 0.400602 -1.708265e-05 0.000000e+00 1.048597e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 74 + CE_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.342677e-05 ; 0.392643 -1.342677e-05 0.000000e+00 7.841295e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 76 + CE_Lyso_6 CD_Lyso_9 1 0.000000e+00 9.541241e-06 ; 0.381622 -9.541241e-06 0.000000e+00 1.404529e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 77 + CE_Lyso_6 CA_Lyso_10 1 0.000000e+00 2.727955e-05 ; 0.416537 -2.727955e-05 0.000000e+00 3.824325e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 81 + CE_Lyso_6 CB_Lyso_10 1 0.000000e+00 1.383165e-05 ; 0.393616 -1.383165e-05 0.000000e+00 5.356070e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 82 CE_Lyso_6 CG_Lyso_10 1 0.000000e+00 4.691512e-05 ; 0.435789 -4.691512e-05 9.805240e-03 6.898180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 83 CE_Lyso_6 OD1_Lyso_10 1 1.791936e-03 5.557727e-06 ; 0.381882 1.444400e-01 8.635519e-02 5.360522e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 50 84 CE_Lyso_6 OD2_Lyso_10 1 1.791936e-03 5.557727e-06 ; 0.381882 1.444400e-01 8.635519e-02 5.360522e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 50 85 + CE_Lyso_6 CA_Lyso_93 1 0.000000e+00 2.417936e-05 ; 0.412370 -2.417936e-05 0.000000e+00 1.298990e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 725 + CE_Lyso_6 CB_Lyso_93 1 0.000000e+00 1.695915e-06 ; 0.330459 -1.695915e-06 0.000000e+00 1.913045e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 726 CE_Lyso_6 CA_Lyso_94 1 3.024785e-02 4.886960e-04 ; 0.502795 4.680478e-01 9.475997e-03 7.304100e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 730 CE_Lyso_6 CB_Lyso_94 1 2.280575e-02 3.013077e-04 ; 0.486214 4.315374e-01 8.035965e-03 2.499500e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 731 CE_Lyso_6 CG1_Lyso_94 1 1.107622e-02 3.722891e-05 ; 0.387033 8.238394e-01 4.723182e-02 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 732 CE_Lyso_6 CG2_Lyso_94 1 1.107622e-02 3.722891e-05 ; 0.387033 8.238394e-01 4.723182e-02 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 733 - CE_Lyso_6 C_Lyso_94 1 0.000000e+00 4.927846e-06 ; 0.361178 -4.927846e-06 8.577750e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 734 CE_Lyso_6 O_Lyso_94 1 1.082195e-02 4.563332e-05 ; 0.401941 6.416066e-01 2.074560e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 735 CE_Lyso_6 CA_Lyso_97 1 4.595370e-02 4.304968e-04 ; 0.459136 1.226341e+00 8.649627e-01 3.407847e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 759 CE_Lyso_6 CB_Lyso_97 1 1.422467e-02 5.017645e-05 ; 0.390160 1.008149e+00 7.650517e-01 8.072125e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 760 @@ -11401,17 +11612,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 O_Lyso_98 1 1.150479e-02 5.622766e-05 ; 0.411951 5.885012e-01 1.632304e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 767 CE_Lyso_6 CB_Lyso_100 1 9.843228e-03 9.327442e-05 ; 0.460014 2.596884e-01 3.699042e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 775 CE_Lyso_6 CG2_Lyso_100 1 2.664862e-03 1.437412e-05 ; 0.418779 1.235118e-01 2.000250e-03 1.079175e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 777 - CE_Lyso_6 C_Lyso_100 1 0.000000e+00 4.821124e-06 ; 0.360520 -4.821124e-06 9.995100e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 779 CE_Lyso_6 N_Lyso_101 1 4.690379e-03 1.449973e-05 ; 0.381673 3.793115e-01 6.348007e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 781 CE_Lyso_6 CA_Lyso_101 1 6.801296e-02 8.667864e-04 ; 0.483304 1.334170e+00 6.943720e-01 1.681320e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 782 CE_Lyso_6 CB_Lyso_101 1 9.665972e-03 1.955131e-05 ; 0.355622 1.194690e+00 9.874592e-01 4.488080e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 783 CE_Lyso_6 CG_Lyso_101 1 8.560598e-03 1.907875e-05 ; 0.361416 9.602807e-01 9.554899e-01 1.251351e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 784 CE_Lyso_6 OD1_Lyso_101 1 8.271497e-03 3.332838e-05 ; 0.398907 5.132087e-01 5.642266e-02 5.561502e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 785 CE_Lyso_6 ND2_Lyso_101 1 2.281288e-03 1.884638e-06 ; 0.306319 6.903549e-01 9.926630e-01 4.397495e-02 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 50 786 + CE_Lyso_6 CB_Lyso_104 1 0.000000e+00 1.393323e-06 ; 0.325091 -1.393323e-06 0.000000e+00 2.340658e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 806 + CE_Lyso_6 CD1_Lyso_104 1 0.000000e+00 9.618829e-07 ; 0.315205 -9.618829e-07 0.000000e+00 1.968315e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 808 + CE_Lyso_6 CD2_Lyso_104 1 0.000000e+00 9.618829e-07 ; 0.315205 -9.618829e-07 0.000000e+00 1.968315e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 809 + CE_Lyso_6 CE1_Lyso_104 1 0.000000e+00 1.203283e-06 ; 0.321142 -1.203283e-06 0.000000e+00 2.027232e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 810 + CE_Lyso_6 CE2_Lyso_104 1 0.000000e+00 1.203283e-06 ; 0.321142 -1.203283e-06 0.000000e+00 2.027232e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 811 + CE_Lyso_6 CZ_Lyso_104 1 0.000000e+00 4.791975e-06 ; 0.360338 -4.791975e-06 0.000000e+00 1.258625e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 812 + CE_Lyso_6 CG_Lyso_145 1 0.000000e+00 2.843105e-06 ; 0.344998 -2.843105e-06 0.000000e+00 3.713445e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1140 + CE_Lyso_6 CD_Lyso_145 1 0.000000e+00 4.072662e-06 ; 0.355487 -4.072662e-06 0.000000e+00 7.033990e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1141 + CE_Lyso_6 NE_Lyso_145 1 0.000000e+00 7.888301e-07 ; 0.310038 -7.888301e-07 0.000000e+00 5.534300e-03 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1142 + CE_Lyso_6 CZ_Lyso_145 1 0.000000e+00 2.627022e-06 ; 0.342733 -2.627022e-06 0.000000e+00 1.816337e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1143 + CE_Lyso_6 NH1_Lyso_145 1 0.000000e+00 2.062599e-06 ; 0.335893 -2.062599e-06 0.000000e+00 1.546257e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1144 + CE_Lyso_6 NH2_Lyso_145 1 0.000000e+00 2.062599e-06 ; 0.335893 -2.062599e-06 0.000000e+00 1.546257e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1145 CE_Lyso_6 CA_Lyso_148 1 4.619210e-02 6.636547e-04 ; 0.493055 8.037728e-01 4.314092e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1163 CE_Lyso_6 CB_Lyso_148 1 2.794115e-02 2.373114e-04 ; 0.451695 8.224509e-01 4.693666e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1164 CE_Lyso_6 CG_Lyso_148 1 1.061696e-02 4.577004e-05 ; 0.403426 6.156856e-01 1.845449e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1165 CE_Lyso_6 CD_Lyso_148 1 1.140839e-02 1.174556e-04 ; 0.466418 2.770225e-01 5.580947e-03 1.597875e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1166 + CE_Lyso_6 CZ_Lyso_148 1 0.000000e+00 1.379688e-06 ; 0.324824 -1.379688e-06 0.000000e+00 6.019295e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1168 + CE_Lyso_6 NH1_Lyso_148 1 0.000000e+00 1.160456e-06 ; 0.320174 -1.160456e-06 0.000000e+00 1.061446e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1169 + CE_Lyso_6 NH2_Lyso_148 1 0.000000e+00 1.160456e-06 ; 0.320174 -1.160456e-06 0.000000e+00 1.061446e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1170 CE_Lyso_6 C_Lyso_148 1 2.220138e-02 1.236412e-04 ; 0.421015 9.966358e-01 1.030483e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1171 CE_Lyso_6 O_Lyso_148 1 1.118783e-02 3.855606e-05 ; 0.388649 8.115945e-01 4.469158e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1172 CE_Lyso_6 N_Lyso_149 1 1.877051e-02 8.594662e-05 ; 0.407498 1.024857e+00 1.170512e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1173 @@ -11420,19 +11645,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 CG1_Lyso_149 1 1.259044e-02 2.666104e-05 ; 0.358349 1.486431e+00 9.405781e-01 2.499975e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1176 CE_Lyso_6 CG2_Lyso_149 1 1.259044e-02 2.666104e-05 ; 0.358349 1.486431e+00 9.405781e-01 2.499975e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1177 CE_Lyso_6 C_Lyso_149 1 2.056121e-02 1.802842e-04 ; 0.454100 5.862459e-01 1.615768e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1178 - CE_Lyso_6 O_Lyso_149 1 0.000000e+00 1.596765e-06 ; 0.328804 -1.596765e-06 7.542075e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1179 CE_Lyso_6 CA_Lyso_152 1 8.770032e-02 1.495723e-03 ; 0.507351 1.285557e+00 3.797828e-01 2.500850e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1196 CE_Lyso_6 CB_Lyso_152 1 1.945408e-02 6.316535e-05 ; 0.384809 1.497898e+00 9.905555e-01 2.495600e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1197 CE_Lyso_6 OG1_Lyso_152 1 7.603542e-03 9.812659e-06 ; 0.329960 1.472941e+00 8.850014e-01 2.495725e-04 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 50 1198 CE_Lyso_6 CG2_Lyso_152 1 1.373385e-02 3.149656e-05 ; 0.363144 1.497136e+00 9.871535e-01 2.499575e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1199 CE_Lyso_6 CA_Lyso_158 1 2.252739e-02 3.942362e-04 ; 0.509535 3.218144e-01 5.255137e-03 1.229120e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1237 - CE_Lyso_6 CB_Lyso_158 1 0.000000e+00 8.063626e-06 ; 0.376309 -8.063626e-06 8.965500e-05 7.291082e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1238 + CE_Lyso_6 CB_Lyso_158 1 0.000000e+00 3.730266e-06 ; 0.352895 -3.730266e-06 8.965500e-05 7.291082e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1238 + CE_Lyso_6 CG_Lyso_158 1 0.000000e+00 1.806184e-06 ; 0.332198 -1.806184e-06 0.000000e+00 1.156054e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1239 + CE_Lyso_6 CD1_Lyso_158 1 0.000000e+00 2.572075e-06 ; 0.342129 -2.572075e-06 0.000000e+00 1.575085e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1240 CE_Lyso_6 CD2_Lyso_158 1 0.000000e+00 5.527702e-05 ; 0.441786 -5.527702e-05 9.752865e-03 2.503674e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1241 + CE_Lyso_6 NE1_Lyso_158 1 0.000000e+00 3.037629e-06 ; 0.346906 -3.037629e-06 0.000000e+00 2.672990e-02 0.001571 0.001145 3.598319e-06 0.510164 True md_ensemble 50 1242 + CE_Lyso_6 CE2_Lyso_158 1 0.000000e+00 3.084576e-06 ; 0.347349 -3.084576e-06 0.000000e+00 3.942511e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1243 CE_Lyso_6 CE3_Lyso_158 1 7.264417e-03 2.186975e-05 ; 0.379991 6.032505e-01 5.767202e-01 3.785789e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1244 CE_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 2.148297e-02 5.993599e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1245 CE_Lyso_6 CZ3_Lyso_158 1 4.248686e-03 7.638290e-06 ; 0.348704 5.908172e-01 9.732532e-01 6.757647e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1246 CE_Lyso_6 CH2_Lyso_158 1 6.207301e-03 2.040209e-05 ; 0.385593 4.721403e-01 6.642786e-01 7.881570e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1247 - CE_Lyso_6 CB_Lyso_160 1 0.000000e+00 9.647196e-06 ; 0.381974 -9.647196e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1260 CE_Lyso_6 CA_Lyso_161 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 2.040655e-03 1.539754e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1264 CE_Lyso_6 CB_Lyso_161 1 0.000000e+00 6.071735e-05 ; 0.445256 -6.071735e-05 4.632150e-02 5.719139e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1265 CE_Lyso_6 CG_Lyso_161 1 1.155527e-02 6.012450e-05 ; 0.416273 5.551989e-01 4.516651e-01 3.683188e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1266 @@ -11442,6 +11669,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 CE2_Lyso_161 1 2.014420e-03 1.515047e-06 ; 0.301564 6.695982e-01 9.864708e-01 4.799388e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1270 CE_Lyso_6 CZ_Lyso_161 1 3.202363e-03 3.558079e-06 ; 0.321828 7.205525e-01 9.896951e-01 3.825566e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1271 CE_Lyso_6 OH_Lyso_161 1 2.541938e-03 1.781686e-06 ; 0.298042 9.066483e-01 9.800221e-01 1.635111e-02 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 50 1272 + CE_Lyso_6 C_Lyso_161 1 0.000000e+00 6.750889e-07 ; 0.306041 -6.750889e-07 0.000000e+00 2.424350e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1273 + CE_Lyso_6 O_Lyso_161 1 0.000000e+00 8.058299e-07 ; 0.310590 -8.058299e-07 0.000000e+00 5.129457e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1274 + CE_Lyso_6 CA_Lyso_162 1 0.000000e+00 3.537495e-06 ; 0.351338 -3.537495e-06 0.000000e+00 2.776237e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1276 + CE_Lyso_6 CG_Lyso_162 1 0.000000e+00 1.708835e-06 ; 0.330668 -1.708835e-06 0.000000e+00 2.179863e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1278 + CE_Lyso_6 CD_Lyso_162 1 0.000000e+00 2.703570e-06 ; 0.343554 -2.703570e-06 0.000000e+00 4.183352e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1279 + CE_Lyso_6 CE_Lyso_162 1 0.000000e+00 5.461928e-06 ; 0.364289 -5.461928e-06 0.000000e+00 8.925920e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1280 + CE_Lyso_6 NZ_Lyso_162 1 0.000000e+00 2.940173e-06 ; 0.345964 -2.940173e-06 0.000000e+00 9.640267e-03 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 50 1281 + CE_Lyso_6 C_Lyso_162 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 0.000000e+00 1.588500e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1282 + CE_Lyso_6 O1_Lyso_162 1 0.000000e+00 1.240715e-06 ; 0.321963 -1.240715e-06 0.000000e+00 1.303397e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 50 1283 + CE_Lyso_6 O2_Lyso_162 1 0.000000e+00 1.240715e-06 ; 0.321963 -1.240715e-06 0.000000e+00 1.303397e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 50 1284 C_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.452436e-05 ; 0.412857 -2.452436e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 56 C_Lyso_6 CD1_Lyso_7 1 0.000000e+00 5.675134e-06 ; 0.365453 -5.675134e-06 9.292162e-01 6.345355e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 51 57 C_Lyso_6 CD2_Lyso_7 1 0.000000e+00 5.675134e-06 ; 0.365453 -5.675134e-06 9.292162e-01 6.345355e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 51 58 @@ -11449,8 +11686,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_6 N_Lyso_8 1 0.000000e+00 1.021554e-06 ; 0.316790 -1.021554e-06 9.999932e-01 9.647391e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 61 C_Lyso_6 CA_Lyso_8 1 0.000000e+00 4.552322e-06 ; 0.358800 -4.552322e-06 1.000000e+00 8.052702e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 62 C_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.300577e-05 ; 0.391602 -1.300577e-05 5.573218e-01 2.020357e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 63 - C_Lyso_6 CG_Lyso_8 1 0.000000e+00 6.456815e-06 ; 0.369404 -6.456815e-06 7.989775e-04 1.816263e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 64 + C_Lyso_6 CG_Lyso_8 1 0.000000e+00 5.885930e-06 ; 0.366565 -5.885930e-06 7.989775e-04 1.816263e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 64 + C_Lyso_6 CD_Lyso_8 1 0.000000e+00 3.670704e-06 ; 0.352422 -3.670704e-06 0.000000e+00 3.178887e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 65 + C_Lyso_6 NE_Lyso_8 1 0.000000e+00 1.709257e-06 ; 0.330674 -1.709257e-06 0.000000e+00 3.447627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 66 + C_Lyso_6 CZ_Lyso_8 1 0.000000e+00 2.870289e-06 ; 0.345271 -2.870289e-06 0.000000e+00 2.855860e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 51 67 C_Lyso_6 C_Lyso_8 1 3.646782e-03 1.845305e-05 ; 0.414343 1.801737e-01 9.659002e-01 3.014573e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 51 70 + C_Lyso_6 O_Lyso_8 1 0.000000e+00 5.099849e-07 ; 0.298971 -5.099849e-07 0.000000e+00 2.510711e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 51 71 C_Lyso_6 N_Lyso_9 1 2.216922e-03 3.713016e-06 ; 0.344611 3.309132e-01 9.999803e-01 1.716165e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 72 C_Lyso_6 CA_Lyso_9 1 5.571189e-03 2.616243e-05 ; 0.409218 2.965908e-01 9.999929e-01 3.321970e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 73 C_Lyso_6 CB_Lyso_9 1 4.314890e-03 1.642507e-05 ; 0.395145 2.833821e-01 9.999949e-01 4.283332e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 74 @@ -11465,7 +11706,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_6 OD1_Lyso_10 1 2.256504e-03 4.056434e-06 ; 0.348700 3.138108e-01 6.041404e-01 1.604975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 51 84 C_Lyso_6 OD2_Lyso_10 1 2.256504e-03 4.056434e-06 ; 0.348700 3.138108e-01 6.041404e-01 1.604975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 51 85 C_Lyso_6 ND2_Lyso_101 1 2.383766e-02 9.845238e-05 ; 0.400553 1.442916e+00 7.728119e-01 2.498775e-04 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 51 786 - C_Lyso_6 CB_Lyso_161 1 0.000000e+00 7.164364e-06 ; 0.372619 -7.164364e-06 4.713300e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 51 1265 C_Lyso_6 CG_Lyso_161 1 5.611285e-03 3.410289e-05 ; 0.427190 2.308200e-01 3.247030e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1266 C_Lyso_6 CD1_Lyso_161 1 2.172343e-02 8.241987e-05 ; 0.394927 1.431413e+00 7.337020e-01 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1267 C_Lyso_6 CD2_Lyso_161 1 2.172343e-02 8.241987e-05 ; 0.394927 1.431413e+00 7.337020e-01 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1268 @@ -11483,6 +11723,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 N_Lyso_8 1 0.000000e+00 2.305912e-06 ; 0.339029 -2.305912e-06 9.994207e-01 6.812529e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 61 O_Lyso_6 CA_Lyso_8 1 0.000000e+00 5.666842e-06 ; 0.365408 -5.666842e-06 9.966379e-01 5.334894e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 52 62 O_Lyso_6 CB_Lyso_8 1 0.000000e+00 2.213014e-06 ; 0.337869 -2.213014e-06 2.428345e-03 2.198460e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 63 + O_Lyso_6 CG_Lyso_8 1 0.000000e+00 4.183449e-06 ; 0.356283 -4.183449e-06 0.000000e+00 2.181668e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 64 + O_Lyso_6 CD_Lyso_8 1 0.000000e+00 2.357426e-06 ; 0.339654 -2.357426e-06 0.000000e+00 7.216771e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 65 + O_Lyso_6 NE_Lyso_8 1 0.000000e+00 3.985347e-07 ; 0.292891 -3.985347e-07 0.000000e+00 1.663600e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 66 + O_Lyso_6 CZ_Lyso_8 1 0.000000e+00 6.942800e-07 ; 0.306757 -6.942800e-07 0.000000e+00 1.133144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 67 + O_Lyso_6 NH1_Lyso_8 1 0.000000e+00 5.683223e-07 ; 0.301682 -5.683223e-07 0.000000e+00 4.807162e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 68 + O_Lyso_6 NH2_Lyso_8 1 0.000000e+00 5.683223e-07 ; 0.301682 -5.683223e-07 0.000000e+00 4.807162e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 69 O_Lyso_6 C_Lyso_8 1 1.918555e-03 4.793845e-06 ; 0.368371 1.919573e-01 8.551807e-01 2.127531e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 70 O_Lyso_6 O_Lyso_8 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.148585e-01 7.824537e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 52 71 O_Lyso_6 N_Lyso_9 1 5.561702e-04 2.759824e-07 ; 0.281371 2.802037e-01 9.999357e-01 4.553207e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 72 @@ -11499,7 +11745,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 CG_Lyso_10 1 8.235217e-04 4.988020e-07 ; 0.290877 3.399084e-01 9.982388e-01 1.255500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 83 O_Lyso_6 OD1_Lyso_10 1 8.787815e-04 5.678719e-07 ; 0.294032 3.399785e-01 9.995864e-01 9.226500e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 52 84 O_Lyso_6 OD2_Lyso_10 1 8.787815e-04 5.678719e-07 ; 0.294032 3.399785e-01 9.995864e-01 9.226500e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 52 85 - O_Lyso_6 C_Lyso_10 1 0.000000e+00 1.149141e-06 ; 0.319912 -1.149141e-06 1.126050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 86 O_Lyso_6 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 87 O_Lyso_6 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 52 93 O_Lyso_6 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 52 94 @@ -11621,8 +11866,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 767 O_Lyso_6 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 772 O_Lyso_6 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 780 - O_Lyso_6 CG_Lyso_101 1 0.000000e+00 1.273374e-06 ; 0.322661 -1.273374e-06 2.959000e-05 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 52 784 - O_Lyso_6 OD1_Lyso_101 1 0.000000e+00 3.081715e-06 ; 0.347322 -3.081715e-06 9.523625e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 52 785 + O_Lyso_6 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 785 O_Lyso_6 ND2_Lyso_101 1 1.240011e-02 3.164334e-05 ; 0.369666 1.214812e+00 2.759459e-01 2.465550e-04 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 52 786 O_Lyso_6 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 788 O_Lyso_6 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 796 @@ -11713,12 +11957,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_7 CD2_Lyso_7 1 0.000000e+00 2.075004e-06 ; 0.336061 -2.075004e-06 9.986546e-01 8.786441e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 58 N_Lyso_7 CA_Lyso_8 1 0.000000e+00 3.366418e-06 ; 0.349889 -3.366418e-06 9.999803e-01 9.999160e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 62 N_Lyso_7 CB_Lyso_8 1 0.000000e+00 4.909856e-06 ; 0.361068 -4.909856e-06 6.753113e-01 1.889543e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 63 - N_Lyso_7 CG_Lyso_8 1 0.000000e+00 4.536095e-06 ; 0.358694 -4.536095e-06 6.216750e-05 1.047351e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 64 + N_Lyso_7 CG_Lyso_8 1 0.000000e+00 2.770013e-06 ; 0.344250 -2.770013e-06 6.216750e-05 1.047351e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 64 + N_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.328535e-06 ; 0.357296 -4.328535e-06 0.000000e+00 4.601857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 65 N_Lyso_7 C_Lyso_8 1 2.449584e-03 1.218065e-05 ; 0.413139 1.231557e-01 3.883725e-01 3.631115e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 53 70 + N_Lyso_7 O_Lyso_8 1 0.000000e+00 2.294858e-07 ; 0.279724 -2.294858e-07 0.000000e+00 1.674400e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 53 71 N_Lyso_7 N_Lyso_9 1 4.020512e-03 1.229014e-05 ; 0.380960 3.288107e-01 8.062900e-01 1.333197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 53 72 N_Lyso_7 CA_Lyso_9 1 1.316910e-02 1.348389e-04 ; 0.465990 3.215414e-01 7.010384e-01 8.319250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 73 N_Lyso_7 CB_Lyso_9 1 1.220641e-02 1.322801e-04 ; 0.470419 2.815925e-01 3.250050e-01 1.094830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 74 - N_Lyso_7 CG2_Lyso_9 1 0.000000e+00 3.326925e-06 ; 0.349545 -3.326925e-06 3.578250e-04 8.549500e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 76 + N_Lyso_7 CG1_Lyso_9 1 0.000000e+00 4.021953e-06 ; 0.355116 -4.021953e-06 0.000000e+00 2.666645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 75 N_Lyso_7 N_Lyso_10 1 3.215590e-03 1.225687e-05 ; 0.395233 2.109025e-01 8.339424e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 53 80 N_Lyso_7 CA_Lyso_10 1 1.246195e-02 1.356659e-04 ; 0.470776 2.861811e-01 3.550069e-01 1.362500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 81 N_Lyso_7 CB_Lyso_10 1 7.673152e-03 4.632094e-05 ; 0.426711 3.177681e-01 6.519409e-01 9.875750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 82 @@ -11726,22 +11972,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_7 OD1_Lyso_10 1 1.398776e-03 2.871749e-06 ; 0.356506 1.703296e-01 3.820054e-02 6.096500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 53 84 N_Lyso_7 OD2_Lyso_10 1 1.398776e-03 2.871749e-06 ; 0.356506 1.703296e-01 3.820054e-02 6.096500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 53 85 N_Lyso_7 CD_Lyso_29 1 3.581574e-03 2.398915e-05 ; 0.434167 1.336820e-01 1.887150e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 242 - N_Lyso_7 CB_Lyso_101 1 0.000000e+00 6.477552e-06 ; 0.369503 -6.477552e-06 6.570000e-06 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 53 783 - N_Lyso_7 CG_Lyso_101 1 0.000000e+00 2.065309e-06 ; 0.335930 -2.065309e-06 9.383750e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 784 N_Lyso_7 ND2_Lyso_101 1 1.830254e-02 6.825567e-05 ; 0.393796 1.226942e+00 2.914792e-01 2.499700e-04 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 53 786 - N_Lyso_7 CE1_Lyso_161 1 0.000000e+00 2.087402e-06 ; 0.336228 -2.087402e-06 8.497500e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 1269 - N_Lyso_7 CE2_Lyso_161 1 0.000000e+00 2.087402e-06 ; 0.336228 -2.087402e-06 8.497500e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 1270 CA_Lyso_7 CB_Lyso_8 1 0.000000e+00 5.535544e-05 ; 0.441838 -5.535544e-05 1.000000e+00 9.999960e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 63 CA_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.616609e-04 ; 0.483115 -1.616609e-04 2.508862e-01 8.584986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 64 CA_Lyso_7 CD_Lyso_8 1 0.000000e+00 2.809884e-05 ; 0.417565 -2.809884e-05 1.793160e-03 2.889201e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 65 + CA_Lyso_7 NE_Lyso_8 1 0.000000e+00 2.903170e-06 ; 0.345599 -2.903170e-06 0.000000e+00 9.617277e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 66 + CA_Lyso_7 CZ_Lyso_8 1 0.000000e+00 1.568609e-05 ; 0.397765 -1.568609e-05 0.000000e+00 5.396292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 67 + CA_Lyso_7 NH1_Lyso_8 1 0.000000e+00 3.348607e-06 ; 0.349735 -3.348607e-06 0.000000e+00 7.829715e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 68 + CA_Lyso_7 NH2_Lyso_8 1 0.000000e+00 3.348607e-06 ; 0.349735 -3.348607e-06 0.000000e+00 7.829715e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 69 CA_Lyso_7 C_Lyso_8 1 0.000000e+00 8.157240e-06 ; 0.376671 -8.157240e-06 1.000000e+00 9.999980e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 70 CA_Lyso_7 O_Lyso_8 1 0.000000e+00 4.862495e-05 ; 0.437091 -4.862495e-05 9.457297e-02 7.155207e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 71 CA_Lyso_7 N_Lyso_9 1 0.000000e+00 2.149985e-06 ; 0.337057 -2.149985e-06 1.000000e+00 4.311656e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 72 CA_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.373985e-05 ; 0.393398 -1.373985e-05 9.999684e-01 4.023770e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 73 CA_Lyso_7 CB_Lyso_9 1 7.440248e-03 1.472749e-04 ; 0.520104 9.396936e-02 9.994856e-01 1.638616e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 74 CA_Lyso_7 CG1_Lyso_9 1 0.000000e+00 2.585647e-05 ; 0.414681 -2.585647e-05 1.901992e-03 1.531078e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 75 - CA_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.876937e-05 ; 0.403758 -1.876937e-05 8.147050e-04 6.505605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 76 + CA_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.670058e-05 ; 0.399847 -1.670058e-05 8.147050e-04 6.505605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 76 + CA_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.558987e-05 ; 0.397561 -1.558987e-05 0.000000e+00 4.784507e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 77 CA_Lyso_7 C_Lyso_9 1 8.267030e-03 8.243093e-05 ; 0.463935 2.072759e-01 9.854426e-01 1.825712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 78 + CA_Lyso_7 O_Lyso_9 1 0.000000e+00 2.406854e-06 ; 0.340242 -2.406854e-06 0.000000e+00 2.784595e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 79 CA_Lyso_7 N_Lyso_10 1 4.136547e-03 1.258163e-05 ; 0.380642 3.400000e-01 1.000000e+00 1.336000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 80 CA_Lyso_7 CA_Lyso_10 1 6.401831e-03 3.913049e-05 ; 0.427598 2.618382e-01 1.000000e+00 6.483735e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 81 CA_Lyso_7 CB_Lyso_10 1 3.383626e-03 9.989368e-06 ; 0.378756 2.865277e-01 9.999892e-01 4.031727e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 82 @@ -11753,35 +12001,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_7 CA_Lyso_11 1 2.197322e-02 3.550607e-04 ; 0.502807 3.399576e-01 9.991840e-01 8.442000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 89 CA_Lyso_7 CB_Lyso_11 1 1.551198e-02 1.777121e-04 ; 0.474797 3.384992e-01 9.715337e-01 1.694000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 90 CA_Lyso_7 CG_Lyso_11 1 1.498458e-02 1.745189e-04 ; 0.476102 3.216522e-01 7.025356e-01 3.536375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 91 - CA_Lyso_7 OE1_Lyso_11 1 0.000000e+00 4.252927e-06 ; 0.356772 -4.252927e-06 2.546200e-04 2.186875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 54 93 - CA_Lyso_7 OE2_Lyso_11 1 0.000000e+00 4.252927e-06 ; 0.356772 -4.252927e-06 2.546200e-04 2.186875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 54 94 - CA_Lyso_7 O_Lyso_11 1 0.000000e+00 5.263734e-06 ; 0.363168 -5.263734e-06 2.506825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 96 CA_Lyso_7 N_Lyso_12 1 1.102961e-02 1.187646e-04 ; 0.469917 2.560785e-01 1.989163e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 97 CA_Lyso_7 CA_Lyso_12 1 1.874110e-02 4.352592e-04 ; 0.534145 2.017354e-01 6.990802e-02 8.037500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 98 - CA_Lyso_7 C_Lyso_12 1 0.000000e+00 2.080368e-05 ; 0.407235 -2.080368e-05 2.958500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 99 CA_Lyso_7 O_Lyso_12 1 3.337165e-03 2.826333e-05 ; 0.451483 9.850811e-02 9.590892e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 100 - CA_Lyso_7 CA_Lyso_29 1 0.000000e+00 7.816104e-05 ; 0.454725 -7.816104e-05 4.095250e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 238 CA_Lyso_7 CB_Lyso_29 1 3.191272e-02 7.682663e-04 ; 0.537351 3.314026e-01 8.475242e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 239 CA_Lyso_7 CG1_Lyso_29 1 2.110641e-02 3.402391e-04 ; 0.502607 3.273289e-01 7.836251e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 240 CA_Lyso_7 CG2_Lyso_29 1 1.154635e-02 9.842525e-05 ; 0.451971 3.386279e-01 9.739424e-01 2.500500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 241 CA_Lyso_7 CD_Lyso_29 1 6.373771e-03 3.049603e-05 ; 0.410495 3.330348e-01 8.745644e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 242 - CA_Lyso_7 CD1_Lyso_67 1 0.000000e+00 1.323071e-05 ; 0.392162 -1.323071e-05 1.317333e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 523 - CA_Lyso_7 CD2_Lyso_67 1 0.000000e+00 1.323071e-05 ; 0.392162 -1.323071e-05 1.317333e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 524 CA_Lyso_7 CE1_Lyso_67 1 1.142438e-02 1.052608e-04 ; 0.457867 3.099831e-01 5.612418e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 525 CA_Lyso_7 CE2_Lyso_67 1 1.142438e-02 1.052608e-04 ; 0.457867 3.099831e-01 5.612418e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 526 CA_Lyso_7 CZ_Lyso_67 1 8.993615e-03 6.421053e-05 ; 0.438812 3.149215e-01 6.171915e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 527 - CA_Lyso_7 CG1_Lyso_71 1 0.000000e+00 5.275176e-05 ; 0.440068 -5.275176e-05 4.850000e-07 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 558 - CA_Lyso_7 CG2_Lyso_71 1 0.000000e+00 5.275176e-05 ; 0.440068 -5.275176e-05 4.850000e-07 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 559 CA_Lyso_7 CA_Lyso_101 1 9.746498e-02 3.217575e-03 ; 0.566387 7.380888e-01 3.207016e-02 2.059500e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 54 782 CA_Lyso_7 CB_Lyso_101 1 7.444605e-02 1.631978e-03 ; 0.529028 8.490026e-01 5.291427e-02 1.045000e-06 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 54 783 CA_Lyso_7 CG_Lyso_101 1 6.110162e-02 7.633476e-04 ; 0.481702 1.222709e+00 2.859618e-01 2.499600e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 784 CA_Lyso_7 OD1_Lyso_101 1 1.678910e-02 1.366309e-04 ; 0.448491 5.157575e-01 1.175359e-02 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 54 785 CA_Lyso_7 ND2_Lyso_101 1 3.957517e-02 2.627892e-04 ; 0.433542 1.489972e+00 9.557362e-01 2.500700e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 54 786 - CA_Lyso_7 CD1_Lyso_104 1 0.000000e+00 1.320490e-05 ; 0.392098 -1.320490e-05 1.057855e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 808 - CA_Lyso_7 CD2_Lyso_104 1 0.000000e+00 1.320490e-05 ; 0.392098 -1.320490e-05 1.057855e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 809 CA_Lyso_7 CE1_Lyso_104 1 2.292495e-02 3.205178e-04 ; 0.490822 4.099251e-01 7.288905e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 810 CA_Lyso_7 CE2_Lyso_104 1 2.292495e-02 3.205178e-04 ; 0.490822 4.099251e-01 7.288905e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 811 - CA_Lyso_7 CZ_Lyso_104 1 0.000000e+00 1.580380e-05 ; 0.398013 -1.580380e-05 2.746600e-04 7.679500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 812 CA_Lyso_7 CZ_Lyso_145 1 5.025914e-03 7.861304e-05 ; 0.500088 8.032959e-02 1.645947e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 1143 CA_Lyso_7 NH1_Lyso_145 1 3.300597e-02 3.608166e-04 ; 0.471103 7.548114e-01 3.458515e-02 4.847250e-05 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 54 1144 CA_Lyso_7 NH2_Lyso_145 1 3.300597e-02 3.608166e-04 ; 0.471103 7.548114e-01 3.458515e-02 4.847250e-05 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 54 1145 @@ -11790,22 +12026,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.106588e-05 ; 0.430980 -4.106588e-05 9.999969e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 62 CB_Lyso_7 CB_Lyso_8 1 0.000000e+00 2.770258e-05 ; 0.417071 -2.770258e-05 6.393057e-01 4.962417e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 63 CB_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.095553e-04 ; 0.467702 -1.095553e-04 5.565836e-02 1.415477e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 64 + CB_Lyso_7 CD_Lyso_8 1 0.000000e+00 9.609789e-06 ; 0.381850 -9.609789e-06 0.000000e+00 2.824969e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 65 + CB_Lyso_7 NE_Lyso_8 1 0.000000e+00 4.160835e-06 ; 0.356122 -4.160835e-06 0.000000e+00 3.414380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 66 + CB_Lyso_7 CZ_Lyso_8 1 0.000000e+00 6.963536e-06 ; 0.371737 -6.963536e-06 0.000000e+00 2.760910e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 67 CB_Lyso_7 C_Lyso_8 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.977563e-03 5.804290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 70 - CB_Lyso_7 N_Lyso_10 1 0.000000e+00 4.009564e-06 ; 0.355024 -4.009564e-06 1.173385e-03 2.124225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 80 + CB_Lyso_7 O_Lyso_8 1 0.000000e+00 1.931134e-06 ; 0.334055 -1.931134e-06 0.000000e+00 2.366030e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 71 + CB_Lyso_7 N_Lyso_9 1 0.000000e+00 2.927771e-06 ; 0.345842 -2.927771e-06 0.000000e+00 8.676375e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 72 + CB_Lyso_7 CA_Lyso_9 1 0.000000e+00 2.517025e-05 ; 0.413753 -2.517025e-05 0.000000e+00 1.218027e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 73 + CB_Lyso_7 CB_Lyso_9 1 0.000000e+00 2.560981e-05 ; 0.414350 -2.560981e-05 0.000000e+00 8.790435e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 74 + CB_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.680999e-05 ; 0.400065 -1.680999e-05 0.000000e+00 9.518711e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 75 + CB_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.087138e-05 ; 0.385795 -1.087138e-05 0.000000e+00 4.615742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 76 + CB_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.036877e-05 ; 0.384277 -1.036877e-05 0.000000e+00 5.149926e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 77 + CB_Lyso_7 C_Lyso_9 1 0.000000e+00 3.448197e-06 ; 0.350590 -3.448197e-06 0.000000e+00 2.205803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 78 + CB_Lyso_7 O_Lyso_9 1 0.000000e+00 2.795157e-06 ; 0.344509 -2.795157e-06 0.000000e+00 3.464512e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 79 + CB_Lyso_7 N_Lyso_10 1 0.000000e+00 3.894174e-06 ; 0.354161 -3.894174e-06 1.173385e-03 2.124225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 80 CB_Lyso_7 CA_Lyso_10 1 1.703214e-02 3.460976e-04 ; 0.522382 2.095463e-01 6.307176e-01 1.118569e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 81 CB_Lyso_7 CB_Lyso_10 1 1.066252e-02 1.089375e-04 ; 0.465822 2.609051e-01 8.667577e-01 5.721647e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 82 CB_Lyso_7 CG_Lyso_10 1 3.200133e-03 3.316710e-05 ; 0.466935 7.719133e-02 2.142703e-02 4.851502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 83 - CB_Lyso_7 OD1_Lyso_10 1 0.000000e+00 3.199514e-05 ; 0.422108 -3.199514e-05 7.582260e-03 3.235357e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 84 - CB_Lyso_7 OD2_Lyso_10 1 0.000000e+00 3.199514e-05 ; 0.422108 -3.199514e-05 7.582260e-03 3.235357e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 85 - CB_Lyso_7 C_Lyso_10 1 0.000000e+00 6.934722e-06 ; 0.371609 -6.934722e-06 7.746975e-04 3.631325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 86 + CB_Lyso_7 OD1_Lyso_10 1 0.000000e+00 1.849589e-06 ; 0.332856 -1.849589e-06 0.000000e+00 3.452598e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 84 + CB_Lyso_7 OD2_Lyso_10 1 0.000000e+00 1.849589e-06 ; 0.332856 -1.849589e-06 0.000000e+00 3.452598e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 85 CB_Lyso_7 N_Lyso_11 1 4.916502e-03 3.573323e-05 ; 0.440118 1.691142e-01 3.731748e-02 6.423750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 88 CB_Lyso_7 CA_Lyso_11 1 2.370620e-02 4.888681e-04 ; 0.523667 2.873903e-01 3.633646e-01 4.711300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 89 CB_Lyso_7 CB_Lyso_11 1 1.351616e-02 1.444747e-04 ; 0.469342 3.161220e-01 6.316143e-01 5.950675e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 90 CB_Lyso_7 CG_Lyso_11 1 1.038454e-02 9.279274e-05 ; 0.455534 2.905365e-01 4.661205e-01 1.739775e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 91 CB_Lyso_7 CD_Lyso_11 1 3.265515e-03 2.843598e-05 ; 0.453579 9.375083e-02 8.751905e-03 1.134492e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 92 - CB_Lyso_7 OE1_Lyso_11 1 0.000000e+00 1.685518e-06 ; 0.330289 -1.685518e-06 1.160985e-03 9.879600e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 93 - CB_Lyso_7 OE2_Lyso_11 1 0.000000e+00 1.685518e-06 ; 0.330289 -1.685518e-06 1.160985e-03 9.879600e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 94 - CB_Lyso_7 O_Lyso_12 1 0.000000e+00 2.478775e-06 ; 0.341078 -2.478775e-06 3.204750e-04 2.497750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 100 CB_Lyso_7 CA_Lyso_29 1 1.887638e-02 4.204426e-04 ; 0.530434 2.118706e-01 8.496231e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 238 CB_Lyso_7 CB_Lyso_29 1 1.092661e-02 8.895019e-05 ; 0.448515 3.355551e-01 9.180247e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 239 CB_Lyso_7 CG1_Lyso_29 1 7.856359e-03 4.646379e-05 ; 0.425254 3.320993e-01 8.589628e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 240 @@ -11817,13 +12061,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CE1_Lyso_67 1 2.216877e-03 3.633206e-06 ; 0.343367 3.381685e-01 9.653708e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 525 CB_Lyso_7 CE2_Lyso_67 1 2.216877e-03 3.633206e-06 ; 0.343367 3.381685e-01 9.653708e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 526 CB_Lyso_7 CZ_Lyso_67 1 2.144982e-03 3.412458e-06 ; 0.341670 3.370698e-01 9.451755e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 527 - CB_Lyso_7 CB_Lyso_71 1 0.000000e+00 3.528460e-05 ; 0.425565 -3.528460e-05 7.057150e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 557 CB_Lyso_7 CG1_Lyso_71 1 8.229214e-03 8.888706e-05 ; 0.470161 1.904663e-01 5.627961e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 558 CB_Lyso_7 CG2_Lyso_71 1 8.229214e-03 8.888706e-05 ; 0.470161 1.904663e-01 5.627961e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 559 CB_Lyso_7 CA_Lyso_101 1 8.372293e-02 1.837587e-03 ; 0.529136 9.536322e-01 8.486383e-02 1.727300e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 55 782 CB_Lyso_7 CB_Lyso_101 1 3.920645e-02 5.995027e-04 ; 0.498202 6.410088e-01 2.068969e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 55 783 CB_Lyso_7 CG_Lyso_101 1 3.237692e-02 3.144288e-04 ; 0.461900 8.334680e-01 4.933029e-02 4.142250e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 784 - CB_Lyso_7 OD1_Lyso_101 1 0.000000e+00 2.143197e-06 ; 0.336968 -2.143197e-06 7.461300e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 55 785 CB_Lyso_7 ND2_Lyso_101 1 3.968628e-02 3.045942e-04 ; 0.444134 1.292704e+00 3.922386e-01 2.501225e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 55 786 CB_Lyso_7 CB_Lyso_104 1 4.593008e-02 7.081430e-04 ; 0.498889 7.447552e-01 3.305005e-02 1.110000e-06 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 55 806 CB_Lyso_7 CG_Lyso_104 1 3.214842e-02 3.187956e-04 ; 0.463510 8.104885e-01 4.446898e-02 2.122200e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 807 @@ -11832,13 +12074,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CE1_Lyso_104 1 2.786394e-02 1.805457e-04 ; 0.431775 1.075073e+00 1.468366e-01 4.985475e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 810 CB_Lyso_7 CE2_Lyso_104 1 2.786394e-02 1.805457e-04 ; 0.431775 1.075073e+00 1.468366e-01 4.985475e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 811 CB_Lyso_7 CZ_Lyso_104 1 2.783593e-02 1.979896e-04 ; 0.438537 9.783832e-01 9.489701e-02 5.875400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 812 - CB_Lyso_7 CZ_Lyso_145 1 0.000000e+00 7.527791e-06 ; 0.374159 -7.527791e-06 3.195750e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 1143 CB_Lyso_7 NH1_Lyso_145 1 1.525228e-02 1.098039e-04 ; 0.439421 5.296538e-01 1.251461e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 55 1144 CB_Lyso_7 NH2_Lyso_145 1 1.525228e-02 1.098039e-04 ; 0.439421 5.296538e-01 1.251461e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 55 1145 CG_Lyso_7 O_Lyso_7 1 0.000000e+00 1.976587e-05 ; 0.405502 -1.976587e-05 9.999934e-01 9.995702e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 60 CG_Lyso_7 N_Lyso_8 1 0.000000e+00 1.422191e-04 ; 0.477984 -1.422191e-04 1.000000e+00 9.999785e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 61 CG_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.741741e-04 ; 0.528439 -4.741741e-04 9.871331e-01 9.930268e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 62 - CG_Lyso_7 N_Lyso_10 1 0.000000e+00 7.614782e-06 ; 0.374517 -7.614782e-06 1.392212e-03 1.306167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 80 + CG_Lyso_7 CB_Lyso_8 1 0.000000e+00 2.796822e-05 ; 0.417403 -2.796822e-05 0.000000e+00 1.997355e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 63 + CG_Lyso_7 CG_Lyso_8 1 0.000000e+00 3.097566e-05 ; 0.420971 -3.097566e-05 0.000000e+00 8.421318e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 64 + CG_Lyso_7 CD_Lyso_8 1 0.000000e+00 1.940893e-05 ; 0.404887 -1.940893e-05 0.000000e+00 1.914303e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 65 + CG_Lyso_7 NE_Lyso_8 1 0.000000e+00 8.837018e-06 ; 0.379192 -8.837018e-06 0.000000e+00 4.285612e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 66 + CG_Lyso_7 CZ_Lyso_8 1 0.000000e+00 1.499438e-05 ; 0.396273 -1.499438e-05 0.000000e+00 3.815150e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 67 + CG_Lyso_7 NH1_Lyso_8 1 0.000000e+00 8.077213e-06 ; 0.376361 -8.077213e-06 0.000000e+00 2.223365e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 68 + CG_Lyso_7 NH2_Lyso_8 1 0.000000e+00 8.077213e-06 ; 0.376361 -8.077213e-06 0.000000e+00 2.223365e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 69 + CG_Lyso_7 C_Lyso_8 1 0.000000e+00 1.342935e-05 ; 0.392649 -1.342935e-05 0.000000e+00 2.350381e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 70 + CG_Lyso_7 O_Lyso_8 1 0.000000e+00 6.507141e-06 ; 0.369643 -6.507141e-06 0.000000e+00 1.722271e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 71 + CG_Lyso_7 N_Lyso_9 1 0.000000e+00 5.597069e-06 ; 0.365031 -5.597069e-06 0.000000e+00 5.921534e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 72 + CG_Lyso_7 CA_Lyso_9 1 0.000000e+00 5.398820e-05 ; 0.440918 -5.398820e-05 0.000000e+00 1.346243e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 73 + CG_Lyso_7 CB_Lyso_9 1 0.000000e+00 5.504866e-05 ; 0.441634 -5.504866e-05 0.000000e+00 8.898804e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 74 + CG_Lyso_7 CG1_Lyso_9 1 0.000000e+00 3.125737e-05 ; 0.421288 -3.125737e-05 0.000000e+00 9.099273e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 75 + CG_Lyso_7 CG2_Lyso_9 1 0.000000e+00 2.541488e-05 ; 0.414086 -2.541488e-05 0.000000e+00 4.548477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 76 + CG_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.995597e-05 ; 0.405826 -1.995597e-05 0.000000e+00 5.780741e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 77 + CG_Lyso_7 C_Lyso_9 1 0.000000e+00 6.759656e-06 ; 0.370818 -6.759656e-06 0.000000e+00 1.383866e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 78 + CG_Lyso_7 O_Lyso_9 1 0.000000e+00 6.046896e-06 ; 0.367390 -6.046896e-06 0.000000e+00 2.591072e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 79 CG_Lyso_7 CA_Lyso_10 1 2.208533e-02 5.933666e-04 ; 0.547272 2.055061e-01 6.244295e-01 1.196946e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 81 CG_Lyso_7 CB_Lyso_10 1 1.044121e-02 1.039982e-04 ; 0.463852 2.620688e-01 9.759841e-01 6.300002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 82 CG_Lyso_7 CG_Lyso_10 1 9.338838e-03 1.105865e-04 ; 0.477421 1.971621e-01 2.876880e-01 6.475052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 83 @@ -11863,7 +12120,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_7 CE1_Lyso_67 1 3.101999e-03 7.078555e-06 ; 0.362842 3.398433e-01 9.969901e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 525 CG_Lyso_7 CE2_Lyso_67 1 3.101999e-03 7.078555e-06 ; 0.362842 3.398433e-01 9.969901e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 526 CG_Lyso_7 CZ_Lyso_67 1 2.683993e-03 5.304597e-06 ; 0.354252 3.395082e-01 9.905812e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 527 - CG_Lyso_7 CA_Lyso_71 1 0.000000e+00 7.824797e-05 ; 0.454768 -7.824797e-05 4.059875e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 556 CG_Lyso_7 CB_Lyso_71 1 1.913979e-02 6.136796e-04 ; 0.563639 1.492356e-01 2.545583e-02 7.835000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 557 CG_Lyso_7 CG1_Lyso_71 1 1.037891e-02 1.187194e-04 ; 0.474674 2.268410e-01 1.133271e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 558 CG_Lyso_7 CG2_Lyso_71 1 1.037891e-02 1.187194e-04 ; 0.474674 2.268410e-01 1.133271e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 559 @@ -11871,7 +12127,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_7 CB_Lyso_100 1 8.503723e-02 2.734629e-03 ; 0.563917 6.610887e-01 2.265297e-02 3.534000e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 56 775 CG_Lyso_7 CG2_Lyso_100 1 6.314226e-02 1.073363e-03 ; 0.507074 9.286104e-01 7.579869e-02 3.808325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 56 777 CG_Lyso_7 C_Lyso_100 1 3.641637e-02 5.021477e-04 ; 0.489691 6.602400e-01 2.256634e-02 4.833750e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 56 779 - CG_Lyso_7 O_Lyso_100 1 0.000000e+00 5.082794e-06 ; 0.362111 -5.082794e-06 2.516950e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 56 780 CG_Lyso_7 N_Lyso_101 1 3.860391e-02 3.577247e-04 ; 0.458303 1.041487e+00 1.261773e-01 2.442625e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 56 781 CG_Lyso_7 CA_Lyso_101 1 4.383722e-02 3.204056e-04 ; 0.440531 1.499429e+00 9.974257e-01 2.597700e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 56 782 CG_Lyso_7 CB_Lyso_101 1 4.182741e-02 2.931141e-04 ; 0.437451 1.492194e+00 9.653710e-01 2.500650e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 56 783 @@ -11895,8 +12150,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 C_Lyso_7 1 0.000000e+00 9.459378e-06 ; 0.381348 -9.459378e-06 9.625841e-01 9.532758e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 59 CD1_Lyso_7 O_Lyso_7 1 0.000000e+00 3.867981e-06 ; 0.353962 -3.867981e-06 5.412804e-01 1.612605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 60 CD1_Lyso_7 N_Lyso_8 1 0.000000e+00 3.765104e-06 ; 0.353168 -3.765104e-06 3.273007e-03 5.463583e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 61 - CD1_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.272698e-05 ; 0.410247 -2.272698e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 62 - CD1_Lyso_7 N_Lyso_10 1 0.000000e+00 2.910111e-06 ; 0.345668 -2.910111e-06 9.670400e-04 6.093700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 80 + CD1_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.267919e-05 ; 0.410175 -2.267919e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 62 + CD1_Lyso_7 CB_Lyso_8 1 0.000000e+00 6.009475e-06 ; 0.367200 -6.009475e-06 0.000000e+00 1.959662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 63 + CD1_Lyso_7 CG_Lyso_8 1 0.000000e+00 8.662347e-06 ; 0.378561 -8.662347e-06 0.000000e+00 2.599702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 64 + CD1_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.919518e-06 ; 0.361127 -4.919518e-06 0.000000e+00 7.243790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 65 + CD1_Lyso_7 CZ_Lyso_8 1 0.000000e+00 4.795346e-06 ; 0.360359 -4.795346e-06 0.000000e+00 1.585810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 67 + CD1_Lyso_7 C_Lyso_8 1 0.000000e+00 3.214065e-06 ; 0.348542 -3.214065e-06 0.000000e+00 2.542525e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 70 + CD1_Lyso_7 O_Lyso_8 1 0.000000e+00 2.075286e-06 ; 0.336065 -2.075286e-06 0.000000e+00 6.357124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 71 + CD1_Lyso_7 N_Lyso_9 1 0.000000e+00 1.184021e-06 ; 0.320711 -1.184021e-06 0.000000e+00 8.322592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 72 + CD1_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.395814e-05 ; 0.393915 -1.395814e-05 0.000000e+00 2.952735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 73 + CD1_Lyso_7 CB_Lyso_9 1 0.000000e+00 1.714243e-05 ; 0.400718 -1.714243e-05 0.000000e+00 3.698179e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 74 + CD1_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.220009e-05 ; 0.389520 -1.220009e-05 0.000000e+00 4.713584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 75 + CD1_Lyso_7 CG2_Lyso_9 1 0.000000e+00 8.182435e-06 ; 0.376768 -8.182435e-06 0.000000e+00 1.663993e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 76 + CD1_Lyso_7 CD_Lyso_9 1 0.000000e+00 9.709734e-06 ; 0.382179 -9.709734e-06 0.000000e+00 2.623131e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 77 + CD1_Lyso_7 C_Lyso_9 1 0.000000e+00 1.724078e-06 ; 0.330912 -1.724078e-06 0.000000e+00 5.929957e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 78 + CD1_Lyso_7 O_Lyso_9 1 0.000000e+00 2.838211e-06 ; 0.344948 -2.838211e-06 0.000000e+00 1.400278e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 79 CD1_Lyso_7 CA_Lyso_10 1 1.097098e-02 1.348197e-04 ; 0.480380 2.231914e-01 4.761782e-01 6.494795e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 81 CD1_Lyso_7 CB_Lyso_10 1 3.427531e-03 1.146807e-05 ; 0.386739 2.561019e-01 5.717939e-01 4.140030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 82 CD1_Lyso_7 CG_Lyso_10 1 4.380187e-03 2.133722e-05 ; 0.411725 2.247954e-01 3.322000e-01 4.393297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 83 @@ -11910,16 +12178,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CD_Lyso_11 1 1.748487e-03 4.413850e-06 ; 0.369000 1.731599e-01 1.624646e-01 5.803180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 92 CD1_Lyso_7 OE1_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 57 93 CD1_Lyso_7 OE2_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 57 94 - CD1_Lyso_7 C_Lyso_11 1 0.000000e+00 6.071336e-06 ; 0.367514 -6.071336e-06 2.238075e-04 3.588000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 95 - CD1_Lyso_7 N_Lyso_12 1 0.000000e+00 4.064729e-06 ; 0.355429 -4.064729e-06 6.157250e-05 2.041850e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 97 CD1_Lyso_7 CA_Lyso_29 1 4.792766e-03 7.988497e-05 ; 0.505413 7.188650e-02 5.746230e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 238 CD1_Lyso_7 CB_Lyso_29 1 7.242858e-03 6.555885e-05 ; 0.456513 2.000454e-01 6.767115e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 239 CD1_Lyso_7 CG1_Lyso_29 1 3.887139e-03 3.865803e-05 ; 0.463733 9.771485e-02 9.445605e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 240 CD1_Lyso_7 CG2_Lyso_29 1 3.009375e-03 6.925672e-06 ; 0.363355 3.269119e-01 7.773619e-01 9.107500e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 241 CD1_Lyso_7 CD_Lyso_29 1 3.916365e-03 2.550946e-05 ; 0.432152 1.503160e-01 2.599059e-02 6.830250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 242 - CD1_Lyso_7 C_Lyso_29 1 0.000000e+00 8.714481e-06 ; 0.378751 -8.714481e-06 5.765000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 243 - CD1_Lyso_7 O_Lyso_29 1 0.000000e+00 1.760152e-06 ; 0.331484 -1.760152e-06 4.728100e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 244 - CD1_Lyso_7 CG_Lyso_67 1 0.000000e+00 4.917483e-06 ; 0.361115 -4.917483e-06 1.105550e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 522 CD1_Lyso_7 CD1_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 523 CD1_Lyso_7 CD2_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 524 CD1_Lyso_7 CE1_Lyso_67 1 1.903863e-03 2.827370e-06 ; 0.337773 3.205004e-01 6.871361e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 525 @@ -11929,7 +12192,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CB_Lyso_71 1 9.249735e-03 9.403789e-05 ; 0.465438 2.274551e-01 1.146742e-01 2.498250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 557 CD1_Lyso_7 CG1_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 558 CD1_Lyso_7 CG2_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 559 - CD1_Lyso_7 O_Lyso_97 1 0.000000e+00 1.714625e-06 ; 0.330761 -1.714625e-06 4.436225e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 57 762 CD1_Lyso_7 CA_Lyso_100 1 2.663608e-02 4.702819e-04 ; 0.510287 3.771571e-01 6.286562e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 774 CD1_Lyso_7 CB_Lyso_100 1 5.968798e-02 9.439580e-04 ; 0.501008 9.435416e-01 8.108450e-02 2.500875e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 775 CD1_Lyso_7 CG2_Lyso_100 1 2.627655e-02 1.513408e-04 ; 0.423381 1.140567e+00 1.973561e-01 7.325375e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 57 777 @@ -11951,10 +12213,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CE1_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 810 CD1_Lyso_7 CE2_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 811 CD1_Lyso_7 CZ_Lyso_104 1 2.650495e-03 7.261761e-06 ; 0.374070 2.418533e-01 3.739394e-01 1.254854e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 812 - CD1_Lyso_7 O_Lyso_104 1 0.000000e+00 1.714361e-06 ; 0.330757 -1.714361e-06 4.441500e-04 3.152975e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 57 814 - CD1_Lyso_7 N_Lyso_105 1 0.000000e+00 3.586117e-06 ; 0.351738 -3.586117e-06 1.428250e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 57 815 - CD1_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.539165e-05 ; 0.414055 -2.539165e-05 7.145225e-04 1.005550e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 816 - CD1_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.566822e-05 ; 0.397727 -1.566822e-05 9.995250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 817 CD1_Lyso_7 CG_Lyso_145 1 2.278016e-02 3.021893e-04 ; 0.486542 4.293134e-01 7.955680e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 1140 CD1_Lyso_7 CD_Lyso_145 1 3.371382e-02 3.286644e-04 ; 0.462194 8.645761e-01 5.676859e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 1141 CD1_Lyso_7 NE_Lyso_145 1 1.545513e-02 4.942478e-05 ; 0.383836 1.208205e+00 2.678362e-01 2.496825e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 57 1142 @@ -11964,8 +12222,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 C_Lyso_7 1 0.000000e+00 9.459378e-06 ; 0.381348 -9.459378e-06 9.625841e-01 9.532758e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 59 CD2_Lyso_7 O_Lyso_7 1 0.000000e+00 3.867981e-06 ; 0.353962 -3.867981e-06 5.412804e-01 1.612605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 60 CD2_Lyso_7 N_Lyso_8 1 0.000000e+00 3.765104e-06 ; 0.353168 -3.765104e-06 3.273007e-03 5.463583e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 61 - CD2_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.272698e-05 ; 0.410247 -2.272698e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 62 - CD2_Lyso_7 N_Lyso_10 1 0.000000e+00 2.910111e-06 ; 0.345668 -2.910111e-06 9.670400e-04 6.093700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 80 + CD2_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.267919e-05 ; 0.410175 -2.267919e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 62 + CD2_Lyso_7 CB_Lyso_8 1 0.000000e+00 6.009475e-06 ; 0.367200 -6.009475e-06 0.000000e+00 1.959662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 63 + CD2_Lyso_7 CG_Lyso_8 1 0.000000e+00 8.662347e-06 ; 0.378561 -8.662347e-06 0.000000e+00 2.599702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 64 + CD2_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.919518e-06 ; 0.361127 -4.919518e-06 0.000000e+00 7.243790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 65 + CD2_Lyso_7 CZ_Lyso_8 1 0.000000e+00 4.795346e-06 ; 0.360359 -4.795346e-06 0.000000e+00 1.585810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 67 + CD2_Lyso_7 C_Lyso_8 1 0.000000e+00 3.214065e-06 ; 0.348542 -3.214065e-06 0.000000e+00 2.542525e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 70 + CD2_Lyso_7 O_Lyso_8 1 0.000000e+00 2.075286e-06 ; 0.336065 -2.075286e-06 0.000000e+00 6.357124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 71 + CD2_Lyso_7 N_Lyso_9 1 0.000000e+00 1.184021e-06 ; 0.320711 -1.184021e-06 0.000000e+00 8.322592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 72 + CD2_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.395814e-05 ; 0.393915 -1.395814e-05 0.000000e+00 2.952735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 73 + CD2_Lyso_7 CB_Lyso_9 1 0.000000e+00 1.714243e-05 ; 0.400718 -1.714243e-05 0.000000e+00 3.698179e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 74 + CD2_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.220009e-05 ; 0.389520 -1.220009e-05 0.000000e+00 4.713584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 75 + CD2_Lyso_7 CG2_Lyso_9 1 0.000000e+00 8.182435e-06 ; 0.376768 -8.182435e-06 0.000000e+00 1.663993e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 76 + CD2_Lyso_7 CD_Lyso_9 1 0.000000e+00 9.709734e-06 ; 0.382179 -9.709734e-06 0.000000e+00 2.623131e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 77 + CD2_Lyso_7 C_Lyso_9 1 0.000000e+00 1.724078e-06 ; 0.330912 -1.724078e-06 0.000000e+00 5.929957e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 78 + CD2_Lyso_7 O_Lyso_9 1 0.000000e+00 2.838211e-06 ; 0.344948 -2.838211e-06 0.000000e+00 1.400278e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 79 CD2_Lyso_7 CA_Lyso_10 1 1.097098e-02 1.348197e-04 ; 0.480380 2.231914e-01 4.761782e-01 6.494795e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 81 CD2_Lyso_7 CB_Lyso_10 1 3.427531e-03 1.146807e-05 ; 0.386739 2.561019e-01 5.717939e-01 4.140030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 82 CD2_Lyso_7 CG_Lyso_10 1 4.380187e-03 2.133722e-05 ; 0.411725 2.247954e-01 3.322000e-01 4.393297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 83 @@ -11979,16 +12250,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CD_Lyso_11 1 1.748487e-03 4.413850e-06 ; 0.369000 1.731599e-01 1.624646e-01 5.803180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 92 CD2_Lyso_7 OE1_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 58 93 CD2_Lyso_7 OE2_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 58 94 - CD2_Lyso_7 C_Lyso_11 1 0.000000e+00 6.071336e-06 ; 0.367514 -6.071336e-06 2.238075e-04 3.588000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 95 - CD2_Lyso_7 N_Lyso_12 1 0.000000e+00 4.064729e-06 ; 0.355429 -4.064729e-06 6.157250e-05 2.041850e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 97 CD2_Lyso_7 CA_Lyso_29 1 4.792766e-03 7.988497e-05 ; 0.505413 7.188650e-02 5.746230e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 238 CD2_Lyso_7 CB_Lyso_29 1 7.242858e-03 6.555885e-05 ; 0.456513 2.000454e-01 6.767115e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 239 CD2_Lyso_7 CG1_Lyso_29 1 3.887139e-03 3.865803e-05 ; 0.463733 9.771485e-02 9.445605e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 240 CD2_Lyso_7 CG2_Lyso_29 1 3.009375e-03 6.925672e-06 ; 0.363355 3.269119e-01 7.773619e-01 9.107500e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 241 CD2_Lyso_7 CD_Lyso_29 1 3.916365e-03 2.550946e-05 ; 0.432152 1.503160e-01 2.599059e-02 6.830250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 242 - CD2_Lyso_7 C_Lyso_29 1 0.000000e+00 8.714481e-06 ; 0.378751 -8.714481e-06 5.765000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 243 - CD2_Lyso_7 O_Lyso_29 1 0.000000e+00 1.760152e-06 ; 0.331484 -1.760152e-06 4.728100e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 244 - CD2_Lyso_7 CG_Lyso_67 1 0.000000e+00 4.917483e-06 ; 0.361115 -4.917483e-06 1.105550e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 522 CD2_Lyso_7 CD1_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 523 CD2_Lyso_7 CD2_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 524 CD2_Lyso_7 CE1_Lyso_67 1 1.903863e-03 2.827370e-06 ; 0.337773 3.205004e-01 6.871361e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 525 @@ -11998,7 +12264,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CB_Lyso_71 1 9.249735e-03 9.403789e-05 ; 0.465438 2.274551e-01 1.146742e-01 2.498250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 557 CD2_Lyso_7 CG1_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 558 CD2_Lyso_7 CG2_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 559 - CD2_Lyso_7 O_Lyso_97 1 0.000000e+00 1.714625e-06 ; 0.330761 -1.714625e-06 4.436225e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 58 762 CD2_Lyso_7 CA_Lyso_100 1 2.663608e-02 4.702819e-04 ; 0.510287 3.771571e-01 6.286562e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 774 CD2_Lyso_7 CB_Lyso_100 1 5.968798e-02 9.439580e-04 ; 0.501008 9.435416e-01 8.108450e-02 2.500875e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 775 CD2_Lyso_7 CG2_Lyso_100 1 2.627655e-02 1.513408e-04 ; 0.423381 1.140567e+00 1.973561e-01 7.325375e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 58 777 @@ -12020,10 +12285,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CE1_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 810 CD2_Lyso_7 CE2_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 811 CD2_Lyso_7 CZ_Lyso_104 1 2.650495e-03 7.261761e-06 ; 0.374070 2.418533e-01 3.739394e-01 1.254854e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 812 - CD2_Lyso_7 O_Lyso_104 1 0.000000e+00 1.714361e-06 ; 0.330757 -1.714361e-06 4.441500e-04 3.152975e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 58 814 - CD2_Lyso_7 N_Lyso_105 1 0.000000e+00 3.586117e-06 ; 0.351738 -3.586117e-06 1.428250e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 815 - CD2_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.539165e-05 ; 0.414055 -2.539165e-05 7.145225e-04 1.005550e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 816 - CD2_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.566822e-05 ; 0.397727 -1.566822e-05 9.995250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 817 CD2_Lyso_7 CG_Lyso_145 1 2.278016e-02 3.021893e-04 ; 0.486542 4.293134e-01 7.955680e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 1140 CD2_Lyso_7 CD_Lyso_145 1 3.371382e-02 3.286644e-04 ; 0.462194 8.645761e-01 5.676859e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 1141 CD2_Lyso_7 NE_Lyso_145 1 1.545513e-02 4.942478e-05 ; 0.383836 1.208205e+00 2.678362e-01 2.496825e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 1142 @@ -12032,19 +12293,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 NH2_Lyso_145 1 2.529723e-03 1.751420e-06 ; 0.297431 9.134730e-01 7.278693e-01 1.177561e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 1145 C_Lyso_7 CG_Lyso_8 1 0.000000e+00 6.454370e-05 ; 0.447529 -6.454370e-05 9.997913e-01 9.996145e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 64 C_Lyso_7 CD_Lyso_8 1 0.000000e+00 1.124236e-04 ; 0.468711 -1.124236e-04 2.370219e-02 4.062884e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 65 + C_Lyso_7 NE_Lyso_8 1 0.000000e+00 7.735957e-07 ; 0.309535 -7.735957e-07 0.000000e+00 1.747071e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 66 + C_Lyso_7 CZ_Lyso_8 1 0.000000e+00 3.026423e-06 ; 0.346799 -3.026423e-06 0.000000e+00 4.231160e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 67 + C_Lyso_7 NH1_Lyso_8 1 0.000000e+00 8.542212e-07 ; 0.312103 -8.542212e-07 0.000000e+00 6.212900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 68 + C_Lyso_7 NH2_Lyso_8 1 0.000000e+00 8.542212e-07 ; 0.312103 -8.542212e-07 0.000000e+00 6.212900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 69 C_Lyso_7 O_Lyso_8 1 0.000000e+00 5.463219e-06 ; 0.364296 -5.463219e-06 9.987557e-01 9.111822e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 71 C_Lyso_7 N_Lyso_9 1 0.000000e+00 5.657936e-07 ; 0.301570 -5.657936e-07 1.000000e+00 9.399681e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 72 C_Lyso_7 CA_Lyso_9 1 0.000000e+00 2.946264e-06 ; 0.346024 -2.946264e-06 1.000000e+00 7.381848e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 73 C_Lyso_7 CB_Lyso_9 1 3.136592e-03 3.490929e-05 ; 0.472513 7.045553e-02 9.766419e-01 2.517332e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 74 - C_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.235538e-05 ; 0.389931 -1.235538e-05 1.882500e-06 1.946579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 75 + C_Lyso_7 CG1_Lyso_9 1 0.000000e+00 5.926626e-06 ; 0.366776 -5.926626e-06 1.882500e-06 1.946579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 75 + C_Lyso_7 CG2_Lyso_9 1 0.000000e+00 3.697072e-06 ; 0.352632 -3.697072e-06 0.000000e+00 8.981440e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 76 + C_Lyso_7 CD_Lyso_9 1 0.000000e+00 3.104150e-06 ; 0.347532 -3.104150e-06 0.000000e+00 4.241790e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 77 C_Lyso_7 C_Lyso_9 1 2.855954e-03 1.064464e-05 ; 0.393759 1.915629e-01 9.976285e-01 2.500823e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 78 - C_Lyso_7 O_Lyso_9 1 0.000000e+00 8.924573e-07 ; 0.313244 -8.924573e-07 5.688000e-05 2.200899e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 79 + C_Lyso_7 O_Lyso_9 1 0.000000e+00 4.839379e-07 ; 0.297668 -4.839379e-07 5.688000e-05 2.200899e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 79 C_Lyso_7 N_Lyso_10 1 1.835318e-03 2.615835e-06 ; 0.335467 3.219232e-01 1.000000e+00 2.040312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 80 C_Lyso_7 CA_Lyso_10 1 4.865664e-03 1.992741e-05 ; 0.399992 2.970116e-01 1.000000e+00 3.295207e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 81 C_Lyso_7 CB_Lyso_10 1 4.795316e-03 1.805353e-05 ; 0.394419 3.184289e-01 9.984685e-01 2.178880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 82 C_Lyso_7 CG_Lyso_10 1 5.277452e-03 3.304565e-05 ; 0.429321 2.107048e-01 8.307750e-02 9.375975e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 83 - C_Lyso_7 OD1_Lyso_10 1 0.000000e+00 6.816990e-07 ; 0.306290 -6.816990e-07 1.277705e-03 1.110045e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 59 84 - C_Lyso_7 OD2_Lyso_10 1 0.000000e+00 6.816990e-07 ; 0.306290 -6.816990e-07 1.277705e-03 1.110045e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 59 85 C_Lyso_7 C_Lyso_10 1 7.468052e-03 4.159387e-05 ; 0.421021 3.352164e-01 9.120612e-01 1.432300e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 86 C_Lyso_7 N_Lyso_11 1 2.639609e-03 5.123202e-06 ; 0.353183 3.399990e-01 9.999805e-01 2.500250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 88 C_Lyso_7 CA_Lyso_11 1 8.425975e-03 5.220473e-05 ; 0.428563 3.399934e-01 9.998739e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 89 @@ -12056,7 +12321,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_7 CA_Lyso_12 1 8.084052e-03 5.256218e-05 ; 0.432024 3.108313e-01 5.704770e-01 4.047500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 98 C_Lyso_7 C_Lyso_12 1 5.687381e-03 3.409788e-05 ; 0.426222 2.371577e-01 1.382133e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 99 C_Lyso_7 O_Lyso_12 1 2.429866e-03 5.824215e-06 ; 0.365827 2.534355e-01 1.890526e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 100 - C_Lyso_7 CA_Lyso_29 1 0.000000e+00 1.605850e-05 ; 0.398543 -1.605850e-05 3.192200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 238 C_Lyso_7 CB_Lyso_29 1 1.457139e-02 1.827903e-04 ; 0.482031 2.903948e-01 3.849908e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 239 C_Lyso_7 CG1_Lyso_29 1 8.876759e-03 6.248518e-05 ; 0.437778 3.152621e-01 6.212501e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 240 C_Lyso_7 CG2_Lyso_29 1 4.142072e-03 1.320599e-05 ; 0.383641 3.247913e-01 7.462786e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 241 @@ -12067,11 +12331,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 60 O_Lyso_7 CB_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999953e-01 9.999439e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 63 O_Lyso_7 CG_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.664050e-02 6.353864e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 64 + O_Lyso_7 CD_Lyso_8 1 0.000000e+00 3.696944e-06 ; 0.352631 -3.696944e-06 0.000000e+00 1.528243e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 65 + O_Lyso_7 NE_Lyso_8 1 0.000000e+00 8.233746e-07 ; 0.311148 -8.233746e-07 0.000000e+00 1.721787e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 66 + O_Lyso_7 CZ_Lyso_8 1 0.000000e+00 9.999434e-07 ; 0.316226 -9.999434e-07 0.000000e+00 7.294057e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 67 + O_Lyso_7 NH1_Lyso_8 1 0.000000e+00 5.271149e-07 ; 0.299796 -5.271149e-07 0.000000e+00 2.741127e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 68 + O_Lyso_7 NH2_Lyso_8 1 0.000000e+00 5.271149e-07 ; 0.299796 -5.271149e-07 0.000000e+00 2.741127e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 69 O_Lyso_7 C_Lyso_8 1 0.000000e+00 5.249987e-07 ; 0.299695 -5.249987e-07 1.000000e+00 9.800433e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 70 O_Lyso_7 O_Lyso_8 1 0.000000e+00 3.590915e-06 ; 0.351777 -3.590915e-06 1.000000e+00 8.703402e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 71 O_Lyso_7 N_Lyso_9 1 0.000000e+00 1.250670e-06 ; 0.322178 -1.250670e-06 9.998556e-01 5.960473e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 72 O_Lyso_7 CA_Lyso_9 1 0.000000e+00 3.053221e-06 ; 0.347054 -3.053221e-06 9.988010e-01 4.454136e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 73 O_Lyso_7 CB_Lyso_9 1 0.000000e+00 4.898781e-05 ; 0.437362 -4.898781e-05 6.099860e-02 2.489350e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 74 + O_Lyso_7 CG1_Lyso_9 1 0.000000e+00 3.921203e-06 ; 0.354366 -3.921203e-06 0.000000e+00 2.183520e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 75 + O_Lyso_7 CG2_Lyso_9 1 0.000000e+00 2.950999e-06 ; 0.346070 -2.950999e-06 0.000000e+00 1.127695e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 76 + O_Lyso_7 CD_Lyso_9 1 0.000000e+00 2.460709e-06 ; 0.340870 -2.460709e-06 0.000000e+00 7.623861e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 77 O_Lyso_7 C_Lyso_9 1 1.486347e-03 2.521398e-06 ; 0.345345 2.190477e-01 9.550000e-01 1.410677e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 78 O_Lyso_7 O_Lyso_9 1 2.628302e-03 1.256461e-05 ; 0.410436 1.374490e-01 6.833604e-01 4.852797e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 79 O_Lyso_7 N_Lyso_10 1 6.678249e-04 3.587577e-07 ; 0.285117 3.107879e-01 9.997907e-01 2.527340e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 80 @@ -12114,12 +12386,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 224 O_Lyso_7 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 232 O_Lyso_7 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 236 - O_Lyso_7 CA_Lyso_29 1 0.000000e+00 5.063914e-06 ; 0.361999 -5.063914e-06 3.434150e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 238 O_Lyso_7 CB_Lyso_29 1 6.380368e-03 4.638447e-05 ; 0.440137 2.194112e-01 9.822978e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 239 O_Lyso_7 CG1_Lyso_29 1 3.483177e-03 1.303608e-05 ; 0.394029 2.326719e-01 1.267834e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 240 O_Lyso_7 CG2_Lyso_29 1 2.020563e-03 3.351676e-06 ; 0.344058 3.045248e-01 5.052834e-01 2.499000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 241 O_Lyso_7 CD_Lyso_29 1 2.014681e-03 3.207871e-06 ; 0.341718 3.163266e-01 6.341061e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 242 - O_Lyso_7 O_Lyso_29 1 0.000000e+00 4.256580e-06 ; 0.356797 -4.256580e-06 9.300250e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 244 + O_Lyso_7 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 244 O_Lyso_7 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 248 O_Lyso_7 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 258 O_Lyso_7 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 266 @@ -12296,28 +12567,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 1283 O_Lyso_7 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 1284 N_Lyso_8 CD_Lyso_8 1 0.000000e+00 4.452631e-05 ; 0.433895 -4.452631e-05 9.146859e-01 9.423345e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 65 - N_Lyso_8 NE_Lyso_8 1 0.000000e+00 1.310998e-06 ; 0.323445 -1.310998e-06 6.522000e-05 6.506670e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 66 + N_Lyso_8 NE_Lyso_8 1 0.000000e+00 8.968972e-07 ; 0.313373 -8.968972e-07 6.522000e-05 6.506670e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 66 + N_Lyso_8 CZ_Lyso_8 1 0.000000e+00 4.835318e-07 ; 0.297647 -4.835318e-07 0.000000e+00 5.753560e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 67 N_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.629129e-06 ; 0.352087 -3.629129e-06 1.000000e+00 9.999316e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 73 N_Lyso_8 CB_Lyso_9 1 0.000000e+00 9.847777e-06 ; 0.382629 -9.847777e-06 9.845697e-01 2.961928e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 74 - N_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.085849e-06 ; 0.347361 -3.085849e-06 1.414725e-03 1.598944e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 75 - N_Lyso_8 CD_Lyso_9 1 0.000000e+00 4.192082e-06 ; 0.356344 -4.192082e-06 2.262500e-06 1.456639e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 77 + N_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.075554e-06 ; 0.347264 -3.075554e-06 1.414725e-03 1.598944e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 75 + N_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.799651e-06 ; 0.332098 -1.799651e-06 0.000000e+00 5.507827e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 76 + N_Lyso_8 CD_Lyso_9 1 0.000000e+00 1.485192e-06 ; 0.326825 -1.485192e-06 2.262500e-06 1.456639e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 77 N_Lyso_8 C_Lyso_9 1 2.570982e-03 1.226708e-05 ; 0.410305 1.347091e-01 5.711005e-01 4.275158e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 78 + N_Lyso_8 O_Lyso_9 1 0.000000e+00 2.367251e-07 ; 0.280449 -2.367251e-07 0.000000e+00 1.882803e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 79 N_Lyso_8 N_Lyso_10 1 3.679519e-03 1.156632e-05 ; 0.382737 2.926354e-01 7.192228e-01 2.578205e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 80 N_Lyso_8 CA_Lyso_10 1 1.288558e-02 1.345190e-04 ; 0.467498 3.085775e-01 5.462641e-01 1.213207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 81 N_Lyso_8 CB_Lyso_10 1 3.323172e-03 2.677108e-05 ; 0.447733 1.031287e-01 1.048271e-02 3.929450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 82 N_Lyso_8 CA_Lyso_11 1 8.451733e-03 9.937013e-05 ; 0.476854 1.797114e-01 4.575863e-02 2.419750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 89 - N_Lyso_8 CG_Lyso_11 1 0.000000e+00 4.368313e-06 ; 0.357569 -4.368313e-06 4.203200e-04 2.124050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 91 - N_Lyso_8 C_Lyso_11 1 0.000000e+00 1.747185e-06 ; 0.331280 -1.747185e-06 5.108375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 95 N_Lyso_8 O_Lyso_11 1 9.613667e-04 2.092800e-06 ; 0.360003 1.104054e-01 1.205826e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 96 N_Lyso_8 N_Lyso_12 1 3.651406e-03 1.227058e-05 ; 0.387021 2.716410e-01 2.683649e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 97 N_Lyso_8 CA_Lyso_12 1 6.721389e-03 3.817707e-05 ; 0.422400 2.958390e-01 4.275113e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 98 N_Lyso_8 C_Lyso_12 1 3.947887e-03 1.734931e-05 ; 0.404718 2.245884e-01 1.085196e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 99 N_Lyso_8 O_Lyso_12 1 1.628716e-03 2.755435e-06 ; 0.345189 2.406804e-01 1.479071e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 100 - N_Lyso_8 CA_Lyso_13 1 0.000000e+00 1.056419e-05 ; 0.384875 -1.056419e-05 1.089900e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 102 - N_Lyso_8 CB_Lyso_13 1 0.000000e+00 6.665660e-06 ; 0.370385 -6.665660e-06 7.045000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 103 - N_Lyso_8 CG_Lyso_13 1 0.000000e+00 9.309647e-06 ; 0.380842 -9.309647e-06 3.220800e-04 1.245000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 104 - N_Lyso_8 CD1_Lyso_13 1 0.000000e+00 3.259398e-06 ; 0.348949 -3.259398e-06 4.203600e-04 2.031250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 105 - N_Lyso_8 CD2_Lyso_13 1 0.000000e+00 3.259398e-06 ; 0.348949 -3.259398e-06 4.203600e-04 2.031250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 106 N_Lyso_8 CB_Lyso_29 1 7.455139e-03 7.717792e-05 ; 0.466845 1.800356e-01 4.604498e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 239 N_Lyso_8 CG1_Lyso_29 1 6.910838e-03 4.141216e-05 ; 0.426186 2.883192e-01 3.699173e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 240 N_Lyso_8 CG2_Lyso_29 1 2.571990e-03 6.626244e-06 ; 0.370254 2.495808e-01 1.755371e-01 2.496500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 241 @@ -12338,7 +12605,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_8 N_Lyso_10 1 0.000000e+00 3.978585e-06 ; 0.354795 -3.978585e-06 9.999971e-01 5.125165e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 62 80 CA_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.756916e-05 ; 0.416903 -2.756916e-05 9.999916e-01 4.922636e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 62 81 CA_Lyso_8 CB_Lyso_10 1 0.000000e+00 5.532990e-05 ; 0.441821 -5.532990e-05 3.431793e-01 9.339825e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 82 + CA_Lyso_8 CG_Lyso_10 1 0.000000e+00 7.831329e-06 ; 0.375393 -7.831329e-06 0.000000e+00 4.064363e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 83 + CA_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.172568e-06 ; 0.337350 -2.172568e-06 0.000000e+00 2.536584e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 62 84 + CA_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.172568e-06 ; 0.337350 -2.172568e-06 0.000000e+00 2.536584e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 62 85 CA_Lyso_8 C_Lyso_10 1 8.687844e-03 1.184501e-04 ; 0.488769 1.593046e-01 4.028749e-01 1.878736e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 86 + CA_Lyso_8 O_Lyso_10 1 0.000000e+00 2.452894e-06 ; 0.340779 -2.452894e-06 0.000000e+00 2.861568e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 62 87 CA_Lyso_8 N_Lyso_11 1 8.327717e-03 5.267480e-05 ; 0.430044 3.291463e-01 9.861136e-01 1.750897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 62 88 CA_Lyso_8 CA_Lyso_11 1 1.501222e-02 2.077966e-04 ; 0.490003 2.711387e-01 9.999937e-01 5.421242e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 62 89 CA_Lyso_8 CB_Lyso_11 1 1.651069e-02 2.589767e-04 ; 0.500322 2.631539e-01 6.883172e-01 4.351302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 90 @@ -12360,7 +12631,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_8 CG1_Lyso_29 1 1.264850e-02 1.184780e-04 ; 0.459127 3.375826e-01 9.545486e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 240 CA_Lyso_8 CG2_Lyso_29 1 3.209986e-03 8.769911e-06 ; 0.373894 2.937319e-01 4.105240e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 62 241 CA_Lyso_8 CD_Lyso_29 1 2.917206e-03 6.286243e-06 ; 0.359394 3.384410e-01 9.704455e-01 2.496000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 62 242 - CA_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.817292e-05 ; 0.402673 -1.817292e-05 1.106075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 522 CA_Lyso_8 CD1_Lyso_67 1 5.232026e-03 6.582754e-05 ; 0.482269 1.039614e-01 1.065202e-02 3.500000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 523 CA_Lyso_8 CD2_Lyso_67 1 5.232026e-03 6.582754e-05 ; 0.482269 1.039614e-01 1.065202e-02 3.500000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 524 CA_Lyso_8 CE1_Lyso_67 1 6.325110e-03 4.430609e-05 ; 0.437421 2.257423e-01 1.109561e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 525 @@ -12372,10 +12642,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.550573e-05 ; 0.425786 -3.550573e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 73 CB_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.855518e-05 ; 0.418126 -2.855518e-05 9.960694e-01 8.899397e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 74 CB_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.227426e-05 ; 0.422414 -3.227426e-05 8.507913e-01 2.308224e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 75 + CB_Lyso_8 CG2_Lyso_9 1 0.000000e+00 8.807814e-06 ; 0.379087 -8.807814e-06 0.000000e+00 6.710282e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 76 CB_Lyso_8 CD_Lyso_9 1 0.000000e+00 3.446495e-05 ; 0.424732 -3.446495e-05 7.435130e-02 3.142599e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 77 CB_Lyso_8 C_Lyso_9 1 0.000000e+00 1.183819e-04 ; 0.470732 -1.183819e-04 1.394937e-02 6.939346e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 78 + CB_Lyso_8 O_Lyso_9 1 0.000000e+00 1.973102e-06 ; 0.334654 -1.973102e-06 0.000000e+00 3.042515e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 79 + CB_Lyso_8 N_Lyso_10 1 0.000000e+00 3.152784e-06 ; 0.347983 -3.152784e-06 0.000000e+00 1.067593e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 80 + CB_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.697959e-05 ; 0.416153 -2.697959e-05 0.000000e+00 1.619152e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 81 + CB_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.244227e-05 ; 0.390159 -1.244227e-05 0.000000e+00 6.714618e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 82 + CB_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.799559e-06 ; 0.360385 -4.799559e-06 0.000000e+00 4.181167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 83 + CB_Lyso_8 OD1_Lyso_10 1 0.000000e+00 1.959966e-06 ; 0.334468 -1.959966e-06 0.000000e+00 2.939855e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 84 + CB_Lyso_8 OD2_Lyso_10 1 0.000000e+00 1.959966e-06 ; 0.334468 -1.959966e-06 0.000000e+00 2.939855e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 85 + CB_Lyso_8 C_Lyso_10 1 0.000000e+00 3.330024e-06 ; 0.349573 -3.330024e-06 0.000000e+00 2.197628e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 86 + CB_Lyso_8 O_Lyso_10 1 0.000000e+00 2.326065e-06 ; 0.339275 -2.326065e-06 0.000000e+00 3.499347e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 87 + CB_Lyso_8 N_Lyso_11 1 0.000000e+00 3.912532e-06 ; 0.354300 -3.912532e-06 0.000000e+00 2.194775e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 88 CB_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.165527e-06 ; 0.376703 -8.165527e-06 3.847000e-03 8.655265e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 89 - CB_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.922832e-05 ; 0.404571 -1.922832e-05 1.061500e-05 5.736925e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 90 + CB_Lyso_8 CB_Lyso_11 1 0.000000e+00 7.640010e-06 ; 0.374620 -7.640010e-06 1.061500e-05 5.736925e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 90 + CB_Lyso_8 CG_Lyso_11 1 0.000000e+00 1.108787e-05 ; 0.386430 -1.108787e-05 0.000000e+00 6.554412e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 91 + CB_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.158156e-06 ; 0.372592 -7.158156e-06 0.000000e+00 3.375652e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 92 + CB_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.680167e-06 ; 0.330202 -1.680167e-06 0.000000e+00 1.750305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 93 + CB_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.680167e-06 ; 0.330202 -1.680167e-06 0.000000e+00 1.750305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 94 CB_Lyso_8 O_Lyso_11 1 1.532416e-03 4.120136e-06 ; 0.372897 1.424891e-01 2.235665e-02 7.097825e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 96 CB_Lyso_8 N_Lyso_12 1 6.993809e-03 4.631598e-05 ; 0.433347 2.640199e-01 2.317589e-01 2.547675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 97 CB_Lyso_8 CA_Lyso_12 1 7.643636e-03 4.414010e-05 ; 0.423567 3.309075e-01 8.394879e-01 8.844025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 98 @@ -12387,12 +12672,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_8 CG_Lyso_13 1 1.317051e-02 1.366327e-04 ; 0.467009 3.173879e-01 6.471895e-01 7.000250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 104 CB_Lyso_8 CD1_Lyso_13 1 8.386186e-03 6.224968e-05 ; 0.441667 2.824437e-01 3.303723e-01 9.487725e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 105 CB_Lyso_8 CD2_Lyso_13 1 8.386186e-03 6.224968e-05 ; 0.441667 2.824437e-01 3.303723e-01 9.487725e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 106 - CB_Lyso_8 CA_Lyso_29 1 0.000000e+00 3.252030e-05 ; 0.422681 -3.252030e-05 1.245997e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 238 CB_Lyso_8 CB_Lyso_29 1 1.434319e-02 2.334121e-04 ; 0.503400 2.203476e-01 1.000158e-01 2.496500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 239 CB_Lyso_8 CG1_Lyso_29 1 1.191763e-02 1.145685e-04 ; 0.461118 3.099237e-01 5.605997e-01 2.499750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 240 CB_Lyso_8 CG2_Lyso_29 1 3.741401e-03 1.573794e-05 ; 0.401778 2.223620e-01 1.039687e-01 2.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 241 CB_Lyso_8 CD_Lyso_29 1 3.745765e-03 1.041542e-05 ; 0.374993 3.367783e-01 9.398889e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 242 - CB_Lyso_8 CG_Lyso_67 1 0.000000e+00 8.523937e-06 ; 0.378054 -8.523937e-06 1.500450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 522 CB_Lyso_8 CD1_Lyso_67 1 3.990016e-03 3.217765e-05 ; 0.447813 1.236901e-01 1.557056e-02 3.397500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 523 CB_Lyso_8 CD2_Lyso_67 1 3.990016e-03 3.217765e-05 ; 0.447813 1.236901e-01 1.557056e-02 3.397500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 524 CB_Lyso_8 CE1_Lyso_67 1 3.427687e-03 1.313314e-05 ; 0.395574 2.236524e-01 1.065826e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 525 @@ -12405,9 +12688,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_8 CA_Lyso_9 1 0.000000e+00 5.662313e-05 ; 0.442673 -5.662313e-05 8.873927e-01 8.138823e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 73 CG_Lyso_8 CB_Lyso_9 1 0.000000e+00 7.950665e-05 ; 0.455373 -7.950665e-05 3.659242e-01 2.799544e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 74 CG_Lyso_8 CG1_Lyso_9 1 0.000000e+00 8.746937e-05 ; 0.459009 -8.746937e-05 3.055586e-01 9.887818e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 75 + CG_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.125365e-05 ; 0.386908 -1.125365e-05 0.000000e+00 3.513463e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 76 CG_Lyso_8 CD_Lyso_9 1 0.000000e+00 2.689409e-05 ; 0.416043 -2.689409e-05 5.460014e-02 2.149893e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 77 - CG_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.313277e-05 ; 0.410852 -2.313277e-05 1.177725e-04 3.069172e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 90 - CG_Lyso_8 C_Lyso_11 1 0.000000e+00 7.539126e-06 ; 0.374205 -7.539126e-06 4.149550e-04 3.397225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 95 + CG_Lyso_8 C_Lyso_9 1 0.000000e+00 6.668546e-06 ; 0.370399 -6.668546e-06 0.000000e+00 3.030293e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 78 + CG_Lyso_8 O_Lyso_9 1 0.000000e+00 3.645564e-06 ; 0.352220 -3.645564e-06 0.000000e+00 2.242847e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 79 + CG_Lyso_8 N_Lyso_10 1 0.000000e+00 3.135523e-06 ; 0.347824 -3.135523e-06 0.000000e+00 6.300376e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 64 80 + CG_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.790904e-05 ; 0.417329 -2.790904e-05 0.000000e+00 1.490154e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 81 + CG_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.447722e-05 ; 0.395115 -1.447722e-05 0.000000e+00 5.314459e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 82 + CG_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.936666e-06 ; 0.361232 -4.936666e-06 0.000000e+00 4.031937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 83 + CG_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.273730e-06 ; 0.338632 -2.273730e-06 0.000000e+00 2.867621e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 84 + CG_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.273730e-06 ; 0.338632 -2.273730e-06 0.000000e+00 2.867621e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 85 + CG_Lyso_8 C_Lyso_10 1 0.000000e+00 3.529172e-06 ; 0.351269 -3.529172e-06 0.000000e+00 1.344525e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 86 + CG_Lyso_8 O_Lyso_10 1 0.000000e+00 4.122530e-06 ; 0.355847 -4.122530e-06 0.000000e+00 2.043176e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 87 + CG_Lyso_8 CA_Lyso_11 1 0.000000e+00 3.829516e-05 ; 0.428478 -3.829516e-05 0.000000e+00 5.464020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 89 + CG_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.722325e-05 ; 0.400876 -1.722325e-05 1.177725e-04 3.069172e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 90 + CG_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.131409e-06 ; 0.372476 -7.131409e-06 0.000000e+00 5.644235e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 91 + CG_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.047894e-06 ; 0.372110 -7.047894e-06 0.000000e+00 3.012275e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 92 + CG_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.714885e-06 ; 0.330765 -1.714885e-06 0.000000e+00 2.011740e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 93 + CG_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.714885e-06 ; 0.330765 -1.714885e-06 0.000000e+00 2.011740e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 94 CG_Lyso_8 O_Lyso_11 1 1.704899e-03 6.682189e-06 ; 0.397073 1.087474e-01 1.167961e-02 3.731100e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 96 CG_Lyso_8 N_Lyso_12 1 6.779927e-03 4.552962e-05 ; 0.434355 2.524039e-01 1.853370e-01 1.622950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 64 97 CG_Lyso_8 CA_Lyso_12 1 5.235840e-03 2.058222e-05 ; 0.397269 3.329818e-01 8.736738e-01 9.714875e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 98 @@ -12419,7 +12717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_8 CG_Lyso_13 1 7.283881e-03 3.976768e-05 ; 0.419625 3.335305e-01 8.829463e-01 9.616475e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 104 CG_Lyso_8 CD1_Lyso_13 1 5.188472e-03 2.047023e-05 ; 0.397509 3.287731e-01 8.057074e-01 1.047262e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 105 CG_Lyso_8 CD2_Lyso_13 1 5.188472e-03 2.047023e-05 ; 0.397509 3.287731e-01 8.057074e-01 1.047262e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 106 - CG_Lyso_8 C_Lyso_13 1 0.000000e+00 7.754112e-06 ; 0.375083 -7.754112e-06 3.323225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 107 CG_Lyso_8 CB_Lyso_29 1 1.193538e-02 1.728817e-04 ; 0.493725 2.059983e-01 7.588419e-02 2.429500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 239 CG_Lyso_8 CG1_Lyso_29 1 6.726940e-03 3.911386e-05 ; 0.424052 2.892307e-01 3.764630e-01 2.497750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 240 CG_Lyso_8 CG2_Lyso_29 1 3.393362e-03 1.458862e-05 ; 0.403240 1.973269e-01 6.422215e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 241 @@ -12438,11 +12735,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_8 CA_Lyso_9 1 0.000000e+00 9.191724e-06 ; 0.380437 -9.191724e-06 2.833941e-01 2.769457e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 73 CD_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.834415e-05 ; 0.417868 -2.834415e-05 1.226564e-01 5.377234e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 74 CD_Lyso_8 CG1_Lyso_9 1 0.000000e+00 8.984055e-06 ; 0.379713 -8.984055e-06 1.427834e-01 3.899904e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 75 + CD_Lyso_8 CG2_Lyso_9 1 0.000000e+00 6.712170e-06 ; 0.370600 -6.712170e-06 0.000000e+00 1.337855e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 76 CD_Lyso_8 CD_Lyso_9 1 0.000000e+00 8.329170e-06 ; 0.377326 -8.329170e-06 3.224675e-02 9.093540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 77 - CD_Lyso_8 C_Lyso_9 1 0.000000e+00 7.131741e-06 ; 0.372477 -7.131741e-06 6.918750e-05 5.238964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 78 - CD_Lyso_8 CA_Lyso_11 1 0.000000e+00 4.170341e-05 ; 0.431533 -4.170341e-05 7.133125e-04 5.452090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 89 - CD_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.414776e-05 ; 0.412325 -2.414776e-05 9.278250e-05 3.717420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 90 - CD_Lyso_8 C_Lyso_11 1 0.000000e+00 1.240731e-05 ; 0.390068 -1.240731e-05 2.717500e-06 4.132875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 95 + CD_Lyso_8 C_Lyso_9 1 0.000000e+00 4.192324e-06 ; 0.356345 -4.192324e-06 6.918750e-05 5.238964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 78 + CD_Lyso_8 O_Lyso_9 1 0.000000e+00 1.959357e-06 ; 0.334459 -1.959357e-06 0.000000e+00 7.330048e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 65 79 + CD_Lyso_8 N_Lyso_10 1 0.000000e+00 1.758437e-06 ; 0.331457 -1.758437e-06 0.000000e+00 9.655613e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 65 80 + CD_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.142487e-05 ; 0.408235 -2.142487e-05 0.000000e+00 5.430134e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 81 + CD_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.325723e-05 ; 0.392227 -1.325723e-05 0.000000e+00 3.650026e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 82 + CD_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.509467e-06 ; 0.358518 -4.509467e-06 0.000000e+00 2.849820e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 83 + CD_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.291018e-06 ; 0.338846 -2.291018e-06 0.000000e+00 2.311522e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 84 + CD_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.291018e-06 ; 0.338846 -2.291018e-06 0.000000e+00 2.311522e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 85 + CD_Lyso_8 C_Lyso_10 1 0.000000e+00 2.454282e-06 ; 0.340795 -2.454282e-06 0.000000e+00 7.560755e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 86 + CD_Lyso_8 O_Lyso_10 1 0.000000e+00 2.649275e-06 ; 0.342974 -2.649275e-06 0.000000e+00 1.488564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 65 87 + CD_Lyso_8 CA_Lyso_11 1 0.000000e+00 3.828454e-05 ; 0.428468 -3.828454e-05 7.133125e-04 5.452090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 89 + CD_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.767544e-05 ; 0.401742 -1.767544e-05 9.278250e-05 3.717420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 90 + CD_Lyso_8 CG_Lyso_11 1 0.000000e+00 1.278864e-05 ; 0.391053 -1.278864e-05 0.000000e+00 6.311620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 91 + CD_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.525746e-06 ; 0.374150 -7.525746e-06 0.000000e+00 4.934645e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 92 + CD_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.831580e-06 ; 0.332585 -1.831580e-06 0.000000e+00 3.212072e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 93 + CD_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.831580e-06 ; 0.332585 -1.831580e-06 0.000000e+00 3.212072e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 94 CD_Lyso_8 N_Lyso_12 1 3.645833e-03 2.055163e-05 ; 0.421866 1.616915e-01 3.235050e-02 7.527900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 65 97 CD_Lyso_8 CA_Lyso_12 1 7.179089e-03 4.673247e-05 ; 0.432107 2.757147e-01 4.188579e-01 2.079345e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 98 CD_Lyso_8 C_Lyso_12 1 3.611148e-03 1.145851e-05 ; 0.383337 2.845131e-01 3.437935e-01 3.298850e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 99 @@ -12458,16 +12768,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_8 CG1_Lyso_29 1 2.994433e-03 9.024727e-06 ; 0.380061 2.483905e-01 1.715624e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 240 CD_Lyso_8 CG2_Lyso_29 1 2.932825e-03 1.022683e-05 ; 0.389412 2.102671e-01 8.238076e-02 4.998250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 241 CD_Lyso_8 CD_Lyso_29 1 2.779445e-03 6.572206e-06 ; 0.364999 2.938631e-01 4.115619e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 242 - CD_Lyso_8 CA_Lyso_60 1 0.000000e+00 5.096588e-05 ; 0.438807 -5.096588e-05 2.806000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 463 CD_Lyso_8 CG_Lyso_60 1 8.903697e-03 8.287475e-05 ; 0.458644 2.391435e-01 1.435968e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 465 CD_Lyso_8 CD_Lyso_60 1 4.517551e-03 1.895427e-05 ; 0.401606 2.691776e-01 2.559408e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 466 CD_Lyso_8 CE_Lyso_60 1 4.748549e-03 2.287931e-05 ; 0.410973 2.463876e-01 1.650760e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 467 CD_Lyso_8 NZ_Lyso_60 1 3.010294e-03 1.157652e-05 ; 0.395817 1.956950e-01 6.223674e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 65 468 - CD_Lyso_8 CA_Lyso_64 1 0.000000e+00 4.724605e-05 ; 0.436044 -4.724605e-05 6.030000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 494 - CD_Lyso_8 CB_Lyso_64 1 0.000000e+00 1.821157e-05 ; 0.402744 -1.821157e-05 4.449875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 495 CD_Lyso_8 CG_Lyso_64 1 4.484979e-03 6.642074e-05 ; 0.495554 7.571067e-02 6.185025e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 496 - CD_Lyso_8 CD_Lyso_64 1 0.000000e+00 6.684723e-06 ; 0.370473 -6.684723e-06 1.002952e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 497 - CD_Lyso_8 CB_Lyso_67 1 0.000000e+00 1.946428e-05 ; 0.404983 -1.946428e-05 2.616975e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 521 CD_Lyso_8 CD1_Lyso_67 1 2.199960e-03 8.393763e-06 ; 0.395297 1.441495e-01 2.308249e-02 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 523 CD_Lyso_8 CD2_Lyso_67 1 2.199960e-03 8.393763e-06 ; 0.395297 1.441495e-01 2.308249e-02 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 524 CD_Lyso_8 CE1_Lyso_67 1 1.650802e-03 3.862465e-06 ; 0.364358 1.763865e-01 4.292262e-02 2.650000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 525 @@ -12479,7 +12784,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_8 CA_Lyso_9 1 2.080190e-03 9.620650e-06 ; 0.408179 1.124454e-01 1.221184e-01 1.403067e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 73 NE_Lyso_8 CB_Lyso_9 1 4.662287e-03 3.787697e-05 ; 0.448363 1.434705e-01 7.877559e-02 4.982100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 74 NE_Lyso_8 CG1_Lyso_9 1 1.520764e-03 3.960118e-06 ; 0.370915 1.460009e-01 1.401351e-01 8.441535e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 75 + NE_Lyso_8 CG2_Lyso_9 1 0.000000e+00 3.094101e-06 ; 0.347438 -3.094101e-06 0.000000e+00 3.329720e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 76 NE_Lyso_8 CD_Lyso_9 1 1.743118e-03 5.844666e-06 ; 0.386876 1.299672e-01 4.135146e-02 3.391240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 77 + NE_Lyso_8 C_Lyso_9 1 0.000000e+00 1.800130e-06 ; 0.332105 -1.800130e-06 0.000000e+00 5.113580e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 78 + NE_Lyso_8 O_Lyso_9 1 0.000000e+00 3.574783e-07 ; 0.290249 -3.574783e-07 0.000000e+00 1.803570e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 79 + NE_Lyso_8 CA_Lyso_10 1 0.000000e+00 3.535295e-06 ; 0.351319 -3.535295e-06 0.000000e+00 1.284062e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 81 + NE_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.548137e-06 ; 0.341863 -2.548137e-06 0.000000e+00 1.314791e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 82 + NE_Lyso_8 CG_Lyso_10 1 0.000000e+00 8.754832e-07 ; 0.312743 -8.754832e-07 0.000000e+00 1.098543e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 83 + NE_Lyso_8 OD1_Lyso_10 1 0.000000e+00 4.279897e-07 ; 0.294636 -4.279897e-07 0.000000e+00 1.020793e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 84 + NE_Lyso_8 OD2_Lyso_10 1 0.000000e+00 4.279897e-07 ; 0.294636 -4.279897e-07 0.000000e+00 1.020793e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 85 + NE_Lyso_8 O_Lyso_10 1 0.000000e+00 4.011499e-07 ; 0.293050 -4.011499e-07 0.000000e+00 5.624167e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 87 + NE_Lyso_8 CA_Lyso_11 1 0.000000e+00 7.752835e-06 ; 0.375078 -7.752835e-06 0.000000e+00 1.680107e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 89 + NE_Lyso_8 CG_Lyso_11 1 0.000000e+00 3.826522e-06 ; 0.353645 -3.826522e-06 0.000000e+00 1.883260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 91 + NE_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.535972e-06 ; 0.327742 -1.535972e-06 0.000000e+00 1.625730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 92 + NE_Lyso_8 OE1_Lyso_11 1 0.000000e+00 3.904984e-07 ; 0.292394 -3.904984e-07 0.000000e+00 1.490082e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 93 + NE_Lyso_8 OE2_Lyso_11 1 0.000000e+00 3.904984e-07 ; 0.292394 -3.904984e-07 0.000000e+00 1.490082e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 94 NE_Lyso_8 CA_Lyso_12 1 3.139867e-03 1.262523e-05 ; 0.398769 1.952196e-01 6.167002e-02 6.698350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 98 NE_Lyso_8 C_Lyso_12 1 1.697570e-03 3.537609e-06 ; 0.357394 2.036504e-01 7.253216e-02 6.674250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 99 NE_Lyso_8 O_Lyso_12 1 1.129921e-03 1.996990e-06 ; 0.347713 1.598307e-01 3.121259e-02 1.001275e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 100 @@ -12489,27 +12808,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_8 CG_Lyso_13 1 4.825233e-03 1.981655e-05 ; 0.400177 2.937301e-01 4.105097e-01 4.381100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 104 NE_Lyso_8 CD1_Lyso_13 1 1.343276e-03 2.229970e-06 ; 0.344103 2.022886e-01 7.065616e-02 5.832750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 105 NE_Lyso_8 CD2_Lyso_13 1 1.343276e-03 2.229970e-06 ; 0.344103 2.022886e-01 7.065616e-02 5.832750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 106 - NE_Lyso_8 O_Lyso_13 1 0.000000e+00 7.716784e-07 ; 0.309471 -7.716784e-07 2.700500e-05 2.150000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 108 NE_Lyso_8 CG1_Lyso_29 1 2.791361e-03 1.113662e-05 ; 0.398250 1.749115e-01 4.172154e-02 2.500500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 240 NE_Lyso_8 CD_Lyso_29 1 1.826298e-03 4.362813e-06 ; 0.365622 1.911245e-01 5.699700e-02 2.499500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 242 - NE_Lyso_8 CB_Lyso_60 1 0.000000e+00 6.354711e-06 ; 0.368914 -6.354711e-06 1.225250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 464 NE_Lyso_8 CG_Lyso_60 1 4.284566e-03 2.607000e-05 ; 0.427273 1.760405e-01 4.263786e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 465 NE_Lyso_8 CD_Lyso_60 1 2.500022e-03 6.271711e-06 ; 0.368616 2.491390e-01 1.740514e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 466 NE_Lyso_8 CE_Lyso_60 1 1.800161e-03 3.576207e-06 ; 0.354556 2.265375e-01 1.126670e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 467 NE_Lyso_8 NZ_Lyso_60 1 1.328689e-03 2.460980e-06 ; 0.350440 1.793407e-01 4.543331e-02 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 66 468 - NE_Lyso_8 CG_Lyso_64 1 0.000000e+00 6.404174e-06 ; 0.369152 -6.404174e-06 1.122000e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 496 - NE_Lyso_8 CD_Lyso_64 1 0.000000e+00 1.751867e-06 ; 0.331354 -1.751867e-06 5.005650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 497 - NE_Lyso_8 CD1_Lyso_67 1 0.000000e+00 1.749281e-06 ; 0.331313 -1.749281e-06 5.062125e-04 2.496000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 523 - NE_Lyso_8 CD2_Lyso_67 1 0.000000e+00 1.749281e-06 ; 0.331313 -1.749281e-06 5.062125e-04 2.496000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 524 CZ_Lyso_8 C_Lyso_8 1 1.846021e-03 4.912588e-06 ; 0.372259 1.734215e-01 2.223094e-01 7.900950e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 70 CZ_Lyso_8 O_Lyso_8 1 9.521135e-04 1.352555e-06 ; 0.335283 1.675570e-01 1.229542e-01 4.891862e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 71 CZ_Lyso_8 N_Lyso_9 1 1.536407e-03 3.593282e-06 ; 0.364332 1.642334e-01 1.065900e-01 4.520875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 67 72 CZ_Lyso_8 CA_Lyso_9 1 2.449074e-03 9.330976e-06 ; 0.395204 1.607004e-01 1.587322e-01 7.206037e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 73 CZ_Lyso_8 CB_Lyso_9 1 4.436643e-03 2.918257e-05 ; 0.432857 1.686263e-01 1.308391e-01 5.099550e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 74 CZ_Lyso_8 CG1_Lyso_9 1 8.517608e-04 1.120972e-06 ; 0.331039 1.618008e-01 1.794409e-01 7.975477e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 75 - CZ_Lyso_8 CG2_Lyso_9 1 0.000000e+00 5.790158e-06 ; 0.366064 -5.790158e-06 6.262675e-04 2.731927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 76 + CZ_Lyso_8 CG2_Lyso_9 1 0.000000e+00 5.188253e-06 ; 0.362731 -5.188253e-06 6.262675e-04 2.731927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 76 CZ_Lyso_8 CD_Lyso_9 1 1.753277e-03 4.242613e-06 ; 0.366407 1.811372e-01 1.479680e-01 4.533247e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 77 - CZ_Lyso_8 C_Lyso_9 1 0.000000e+00 3.103458e-06 ; 0.347526 -3.103458e-06 1.029565e-03 3.670427e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 78 + CZ_Lyso_8 C_Lyso_9 1 0.000000e+00 2.969956e-06 ; 0.346255 -2.969956e-06 1.029565e-03 3.670427e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 78 + CZ_Lyso_8 O_Lyso_9 1 0.000000e+00 5.911280e-07 ; 0.302673 -5.911280e-07 0.000000e+00 1.290050e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 79 + CZ_Lyso_8 CA_Lyso_10 1 0.000000e+00 6.359821e-06 ; 0.368938 -6.359821e-06 0.000000e+00 1.433150e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 81 + CZ_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.290763e-06 ; 0.357035 -4.290763e-06 0.000000e+00 1.317136e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 82 + CZ_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.538624e-06 ; 0.327789 -1.538624e-06 0.000000e+00 1.276989e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 83 + CZ_Lyso_8 OD1_Lyso_10 1 0.000000e+00 6.262450e-07 ; 0.304132 -6.262450e-07 0.000000e+00 1.123057e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 84 + CZ_Lyso_8 OD2_Lyso_10 1 0.000000e+00 6.262450e-07 ; 0.304132 -6.262450e-07 0.000000e+00 1.123057e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 85 + CZ_Lyso_8 O_Lyso_10 1 0.000000e+00 9.609193e-07 ; 0.315179 -9.609193e-07 0.000000e+00 4.158837e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 87 + CZ_Lyso_8 CA_Lyso_11 1 0.000000e+00 1.433900e-05 ; 0.394799 -1.433900e-05 0.000000e+00 2.746855e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 89 + CZ_Lyso_8 CB_Lyso_11 1 0.000000e+00 6.911111e-06 ; 0.371503 -6.911111e-06 0.000000e+00 2.615380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 90 + CZ_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.518046e-06 ; 0.374118 -7.518046e-06 0.000000e+00 4.895550e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 91 + CZ_Lyso_8 CD_Lyso_11 1 0.000000e+00 2.984217e-06 ; 0.346393 -2.984217e-06 0.000000e+00 3.804605e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 92 + CZ_Lyso_8 OE1_Lyso_11 1 0.000000e+00 7.446649e-07 ; 0.308553 -7.446649e-07 0.000000e+00 3.006745e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 93 + CZ_Lyso_8 OE2_Lyso_11 1 0.000000e+00 7.446649e-07 ; 0.308553 -7.446649e-07 0.000000e+00 3.006745e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 94 CZ_Lyso_8 CA_Lyso_12 1 1.816475e-03 4.492610e-06 ; 0.367743 1.836116e-01 8.013614e-02 2.340945e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 98 CZ_Lyso_8 C_Lyso_12 1 1.515990e-03 2.747876e-06 ; 0.349181 2.090911e-01 8.053744e-02 1.209625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 99 CZ_Lyso_8 O_Lyso_12 1 1.295475e-03 2.488049e-06 ; 0.352564 1.686318e-01 3.697267e-02 2.458050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 100 @@ -12519,9 +12845,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_8 CG_Lyso_13 1 6.290144e-03 3.515771e-05 ; 0.421269 2.813459e-01 3.234667e-01 1.360560e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 104 CZ_Lyso_8 CD1_Lyso_13 1 1.071922e-03 1.721071e-06 ; 0.342194 1.669042e-01 4.224732e-02 1.702102e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 105 CZ_Lyso_8 CD2_Lyso_13 1 1.071922e-03 1.721071e-06 ; 0.342194 1.669042e-01 4.224732e-02 1.702102e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 106 - CZ_Lyso_8 C_Lyso_13 1 0.000000e+00 3.641975e-06 ; 0.352191 -3.641975e-06 1.041675e-04 5.553500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 107 - CZ_Lyso_8 O_Lyso_13 1 0.000000e+00 1.047783e-06 ; 0.317460 -1.047783e-06 2.510875e-04 1.222450e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 108 - CZ_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.513376e-05 ; 0.396578 -1.513376e-05 5.074625e-04 5.002750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 239 CZ_Lyso_8 CG1_Lyso_29 1 2.522235e-03 1.372086e-05 ; 0.419372 1.159124e-01 1.340621e-02 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 240 CZ_Lyso_8 CD_Lyso_29 1 1.331118e-03 3.222898e-06 ; 0.366442 1.374443e-01 2.028838e-02 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 242 CZ_Lyso_8 CB_Lyso_60 1 3.470240e-03 2.936185e-05 ; 0.451409 1.025358e-01 1.036378e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 464 @@ -12529,13 +12852,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_8 CD_Lyso_60 1 2.293228e-03 4.558964e-06 ; 0.354598 2.883820e-01 3.703649e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 466 CZ_Lyso_8 CE_Lyso_60 1 1.813056e-03 2.990313e-06 ; 0.343730 2.748184e-01 2.852852e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 467 CZ_Lyso_8 NZ_Lyso_60 1 2.349257e-03 5.758066e-06 ; 0.367190 2.396208e-01 1.449218e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 67 468 - CZ_Lyso_8 CA_Lyso_64 1 0.000000e+00 2.111089e-05 ; 0.407733 -2.111089e-05 2.536250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 494 CZ_Lyso_8 CG_Lyso_64 1 2.290814e-03 1.037879e-05 ; 0.406780 1.264075e-01 1.640642e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 496 CZ_Lyso_8 CD_Lyso_64 1 1.916965e-03 7.334615e-06 ; 0.395482 1.252539e-01 1.604622e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 497 CZ_Lyso_8 OE1_Lyso_64 1 3.605968e-04 3.018722e-07 ; 0.306997 1.076864e-01 1.144357e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 498 CZ_Lyso_8 OE2_Lyso_64 1 3.605968e-04 3.018722e-07 ; 0.306997 1.076864e-01 1.144357e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 499 - CZ_Lyso_8 CG_Lyso_67 1 0.000000e+00 3.710130e-06 ; 0.352735 -3.710130e-06 8.774250e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 522 - CZ_Lyso_8 CZ_Lyso_67 1 0.000000e+00 3.336864e-06 ; 0.349632 -3.336864e-06 2.245700e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 527 CZ_Lyso_8 NZ_Lyso_162 1 3.965457e-03 2.473561e-05 ; 0.429047 1.589293e-01 2.347082e-03 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 67 1281 NH1_Lyso_8 C_Lyso_8 1 1.082362e-03 1.743406e-06 ; 0.342377 1.679910e-01 1.557737e-01 6.146072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 70 NH1_Lyso_8 O_Lyso_8 1 2.179019e-04 6.398235e-08 ; 0.257810 1.855248e-01 1.224815e-01 3.448615e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 71 @@ -12544,9 +12864,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CB_Lyso_9 1 3.130448e-03 1.664082e-05 ; 0.417761 1.472239e-01 1.061889e-01 6.247882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 74 NH1_Lyso_8 CG1_Lyso_9 1 6.789196e-04 6.273838e-07 ; 0.312094 1.836722e-01 1.730522e-01 5.049332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 75 NH1_Lyso_8 CD_Lyso_9 1 8.979501e-04 1.072107e-06 ; 0.325710 1.880211e-01 1.608463e-01 4.316427e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 77 - NH1_Lyso_8 C_Lyso_9 1 0.000000e+00 1.576992e-06 ; 0.328463 -1.576992e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 78 - NH1_Lyso_8 O_Lyso_9 1 0.000000e+00 8.251579e-07 ; 0.311204 -8.251579e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 79 - NH1_Lyso_8 C_Lyso_11 1 0.000000e+00 2.781976e-06 ; 0.344373 -2.781976e-06 5.737500e-06 3.913050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 95 + NH1_Lyso_8 C_Lyso_9 1 0.000000e+00 1.561451e-06 ; 0.328192 -1.561451e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 78 + NH1_Lyso_8 O_Lyso_9 1 0.000000e+00 7.399719e-07 ; 0.308391 -7.399719e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 79 + NH1_Lyso_8 CA_Lyso_10 1 0.000000e+00 4.912225e-06 ; 0.361083 -4.912225e-06 0.000000e+00 1.262646e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 81 + NH1_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.047639e-06 ; 0.355304 -4.047639e-06 0.000000e+00 8.011640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 82 + NH1_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.221705e-06 ; 0.321549 -1.221705e-06 0.000000e+00 8.778885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 83 + NH1_Lyso_8 OD1_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 84 + NH1_Lyso_8 OD2_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 85 + NH1_Lyso_8 O_Lyso_10 1 0.000000e+00 5.181100e-07 ; 0.299366 -5.181100e-07 0.000000e+00 2.424477e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 87 + NH1_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.384450e-06 ; 0.377534 -8.384450e-06 0.000000e+00 2.899047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 89 + NH1_Lyso_8 CB_Lyso_11 1 0.000000e+00 3.899311e-06 ; 0.354200 -3.899311e-06 0.000000e+00 2.143735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 90 + NH1_Lyso_8 CG_Lyso_11 1 0.000000e+00 2.916372e-06 ; 0.345730 -2.916372e-06 0.000000e+00 9.157593e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 91 + NH1_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.655558e-06 ; 0.329796 -1.655558e-06 0.000000e+00 8.617062e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 92 + NH1_Lyso_8 OE1_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 93 + NH1_Lyso_8 OE2_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 94 NH1_Lyso_8 N_Lyso_12 1 1.772137e-03 4.043601e-06 ; 0.362837 1.941630e-01 6.042882e-02 6.156275e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 97 NH1_Lyso_8 CA_Lyso_12 1 5.375242e-04 3.639901e-07 ; 0.296334 1.984479e-01 8.184218e-02 1.797022e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 98 NH1_Lyso_8 C_Lyso_12 1 6.106695e-04 4.451256e-07 ; 0.299994 2.094449e-01 8.108771e-02 4.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 99 @@ -12557,12 +12888,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CG_Lyso_13 1 4.678485e-03 2.338007e-05 ; 0.413482 2.340479e-01 2.152063e-01 2.381897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 104 NH1_Lyso_8 CD1_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 105 NH1_Lyso_8 CD2_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 106 - NH1_Lyso_8 C_Lyso_13 1 0.000000e+00 2.611211e-06 ; 0.342560 -2.611211e-06 1.203500e-05 1.924725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 107 - NH1_Lyso_8 O_Lyso_13 1 0.000000e+00 5.240115e-07 ; 0.299648 -5.240115e-07 7.901375e-04 3.023575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 108 - NH1_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 124 - NH1_Lyso_8 CD2_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 125 + NH1_Lyso_8 NH1_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 116 + NH1_Lyso_8 NH2_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 117 NH1_Lyso_8 CD_Lyso_29 1 1.073284e-03 2.471001e-06 ; 0.363379 1.165458e-01 1.357062e-02 7.432000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 242 - NH1_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.802903e-06 ; 0.375279 -7.802903e-06 1.183427e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 463 NH1_Lyso_8 CB_Lyso_60 1 2.531711e-03 1.168682e-05 ; 0.408050 1.371108e-01 2.015862e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 464 NH1_Lyso_8 CG_Lyso_60 1 2.909318e-03 8.195698e-06 ; 0.375808 2.581882e-01 2.071577e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 465 NH1_Lyso_8 CD_Lyso_60 1 1.456758e-03 1.811976e-06 ; 0.327940 2.927942e-01 4.031836e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 466 @@ -12573,9 +12901,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CD_Lyso_64 1 5.001081e-04 4.388111e-07 ; 0.309411 1.424919e-01 2.235787e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 497 NH1_Lyso_8 OE1_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 498 NH1_Lyso_8 OE2_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 499 - NH1_Lyso_8 CB_Lyso_67 1 0.000000e+00 4.485125e-06 ; 0.358356 -4.485125e-06 3.414225e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 521 - NH1_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.859143e-06 ; 0.332999 -1.859143e-06 3.143050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 522 - NH1_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.656528e-06 ; 0.329812 -1.656528e-06 7.569750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 527 NH1_Lyso_8 CE_Lyso_162 1 1.213040e-02 7.890947e-05 ; 0.432058 4.661883e-01 9.396777e-03 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 68 1280 NH1_Lyso_8 NZ_Lyso_162 1 4.766526e-03 8.126693e-06 ; 0.345636 6.989243e-01 2.687264e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 68 1281 NH2_Lyso_8 C_Lyso_8 1 1.082362e-03 1.743406e-06 ; 0.342377 1.679910e-01 1.557737e-01 6.146072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 70 @@ -12585,9 +12910,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CB_Lyso_9 1 3.130448e-03 1.664082e-05 ; 0.417761 1.472239e-01 1.061889e-01 6.247882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 74 NH2_Lyso_8 CG1_Lyso_9 1 6.789196e-04 6.273838e-07 ; 0.312094 1.836722e-01 1.730522e-01 5.049332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 75 NH2_Lyso_8 CD_Lyso_9 1 8.979501e-04 1.072107e-06 ; 0.325710 1.880211e-01 1.608463e-01 4.316427e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 77 - NH2_Lyso_8 C_Lyso_9 1 0.000000e+00 1.576992e-06 ; 0.328463 -1.576992e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 78 - NH2_Lyso_8 O_Lyso_9 1 0.000000e+00 8.251579e-07 ; 0.311204 -8.251579e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 79 - NH2_Lyso_8 C_Lyso_11 1 0.000000e+00 2.781976e-06 ; 0.344373 -2.781976e-06 5.737500e-06 3.913050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 95 + NH2_Lyso_8 C_Lyso_9 1 0.000000e+00 1.561451e-06 ; 0.328192 -1.561451e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 78 + NH2_Lyso_8 O_Lyso_9 1 0.000000e+00 7.399719e-07 ; 0.308391 -7.399719e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 79 + NH2_Lyso_8 CA_Lyso_10 1 0.000000e+00 4.912225e-06 ; 0.361083 -4.912225e-06 0.000000e+00 1.262646e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 81 + NH2_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.047639e-06 ; 0.355304 -4.047639e-06 0.000000e+00 8.011640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 82 + NH2_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.221705e-06 ; 0.321549 -1.221705e-06 0.000000e+00 8.778885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 83 + NH2_Lyso_8 OD1_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 84 + NH2_Lyso_8 OD2_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 85 + NH2_Lyso_8 O_Lyso_10 1 0.000000e+00 5.181100e-07 ; 0.299366 -5.181100e-07 0.000000e+00 2.424477e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 87 + NH2_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.384450e-06 ; 0.377534 -8.384450e-06 0.000000e+00 2.899047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 89 + NH2_Lyso_8 CB_Lyso_11 1 0.000000e+00 3.899311e-06 ; 0.354200 -3.899311e-06 0.000000e+00 2.143735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 90 + NH2_Lyso_8 CG_Lyso_11 1 0.000000e+00 2.916372e-06 ; 0.345730 -2.916372e-06 0.000000e+00 9.157593e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 91 + NH2_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.655558e-06 ; 0.329796 -1.655558e-06 0.000000e+00 8.617062e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 92 + NH2_Lyso_8 OE1_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 93 + NH2_Lyso_8 OE2_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 94 NH2_Lyso_8 N_Lyso_12 1 1.772137e-03 4.043601e-06 ; 0.362837 1.941630e-01 6.042882e-02 6.156275e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 97 NH2_Lyso_8 CA_Lyso_12 1 5.375242e-04 3.639901e-07 ; 0.296334 1.984479e-01 8.184218e-02 1.797022e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 98 NH2_Lyso_8 C_Lyso_12 1 6.106695e-04 4.451256e-07 ; 0.299994 2.094449e-01 8.108771e-02 4.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 99 @@ -12598,12 +12934,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CG_Lyso_13 1 4.678485e-03 2.338007e-05 ; 0.413482 2.340479e-01 2.152063e-01 2.381897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 104 NH2_Lyso_8 CD1_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 105 NH2_Lyso_8 CD2_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 106 - NH2_Lyso_8 C_Lyso_13 1 0.000000e+00 2.611211e-06 ; 0.342560 -2.611211e-06 1.203500e-05 1.924725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 107 - NH2_Lyso_8 O_Lyso_13 1 0.000000e+00 5.240115e-07 ; 0.299648 -5.240115e-07 7.901375e-04 3.023575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 108 - NH2_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 124 - NH2_Lyso_8 CD2_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 125 + NH2_Lyso_8 NH1_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 116 + NH2_Lyso_8 NH2_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 117 NH2_Lyso_8 CD_Lyso_29 1 1.073284e-03 2.471001e-06 ; 0.363379 1.165458e-01 1.357062e-02 7.432000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 242 - NH2_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.802903e-06 ; 0.375279 -7.802903e-06 1.183427e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 463 NH2_Lyso_8 CB_Lyso_60 1 2.531711e-03 1.168682e-05 ; 0.408050 1.371108e-01 2.015862e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 464 NH2_Lyso_8 CG_Lyso_60 1 2.909318e-03 8.195698e-06 ; 0.375808 2.581882e-01 2.071577e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 465 NH2_Lyso_8 CD_Lyso_60 1 1.456758e-03 1.811976e-06 ; 0.327940 2.927942e-01 4.031836e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 466 @@ -12614,9 +12947,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CD_Lyso_64 1 5.001081e-04 4.388111e-07 ; 0.309411 1.424919e-01 2.235787e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 497 NH2_Lyso_8 OE1_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 498 NH2_Lyso_8 OE2_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 499 - NH2_Lyso_8 CB_Lyso_67 1 0.000000e+00 4.485125e-06 ; 0.358356 -4.485125e-06 3.414225e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 521 - NH2_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.859143e-06 ; 0.332999 -1.859143e-06 3.143050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 522 - NH2_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.656528e-06 ; 0.329812 -1.656528e-06 7.569750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 527 NH2_Lyso_8 CE_Lyso_162 1 1.213040e-02 7.890947e-05 ; 0.432058 4.661883e-01 9.396777e-03 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 69 1280 NH2_Lyso_8 NZ_Lyso_162 1 4.766526e-03 8.126693e-06 ; 0.345636 6.989243e-01 2.687264e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 69 1281 C_Lyso_8 CG1_Lyso_9 1 0.000000e+00 1.535616e-05 ; 0.397061 -1.535616e-05 1.000000e+00 9.995631e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 75 @@ -12626,10 +12956,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_8 N_Lyso_10 1 0.000000e+00 1.266553e-06 ; 0.322517 -1.266553e-06 9.999817e-01 9.845122e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 80 C_Lyso_8 CA_Lyso_10 1 0.000000e+00 6.620055e-06 ; 0.370173 -6.620055e-06 1.000000e+00 8.894158e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 81 C_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.369022e-05 ; 0.411668 -2.369022e-05 8.917944e-02 1.421120e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 82 + C_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.752674e-06 ; 0.331366 -1.752674e-06 0.000000e+00 6.956059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 83 + C_Lyso_8 OD1_Lyso_10 1 0.000000e+00 4.628875e-07 ; 0.296567 -4.628875e-07 0.000000e+00 3.910012e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 70 84 + C_Lyso_8 OD2_Lyso_10 1 0.000000e+00 4.628875e-07 ; 0.296567 -4.628875e-07 0.000000e+00 3.910012e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 70 85 C_Lyso_8 C_Lyso_10 1 3.204281e-03 1.769296e-05 ; 0.420415 1.450777e-01 5.310508e-01 3.256308e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 86 + C_Lyso_8 O_Lyso_10 1 0.000000e+00 5.284108e-07 ; 0.299857 -5.284108e-07 0.000000e+00 3.142229e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 87 C_Lyso_8 N_Lyso_11 1 3.305906e-03 9.692757e-06 ; 0.378320 2.818862e-01 8.960810e-01 3.950320e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 88 C_Lyso_8 CA_Lyso_11 1 1.057363e-02 9.984575e-05 ; 0.459746 2.799358e-01 9.719935e-01 4.448847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 89 C_Lyso_8 CB_Lyso_11 1 4.947339e-03 4.532902e-05 ; 0.457440 1.349917e-01 4.607946e-02 3.430722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 90 + C_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.290639e-06 ; 0.373162 -7.290639e-06 0.000000e+00 3.870690e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 91 C_Lyso_8 C_Lyso_11 1 6.722850e-03 3.619700e-05 ; 0.418652 3.121579e-01 5.852266e-01 1.687925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 95 C_Lyso_8 O_Lyso_11 1 5.624041e-04 4.678300e-07 ; 0.306671 1.690242e-01 3.725289e-02 2.818025e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 96 C_Lyso_8 N_Lyso_12 1 1.930214e-03 2.754860e-06 ; 0.335544 3.381049e-01 9.641903e-01 1.260625e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 97 @@ -12638,28 +12973,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_8 O_Lyso_12 1 2.600561e-03 6.784446e-06 ; 0.371029 2.492067e-01 1.742783e-01 3.136500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 100 C_Lyso_8 N_Lyso_13 1 2.473632e-03 1.189437e-05 ; 0.410835 1.286083e-01 1.711611e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 101 C_Lyso_8 CA_Lyso_13 1 4.523202e-03 6.425890e-05 ; 0.492132 7.959736e-02 6.665342e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 102 - C_Lyso_8 CG_Lyso_13 1 0.000000e+00 1.361612e-05 ; 0.393101 -1.361612e-05 1.085907e-03 1.451875e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 104 - C_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.430528e-05 ; 0.394722 -1.430528e-05 7.687125e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 239 C_Lyso_8 CG2_Lyso_29 1 4.241660e-03 2.537546e-05 ; 0.426069 1.772547e-01 4.364577e-02 2.490750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 70 241 C_Lyso_8 CD_Lyso_29 1 6.113349e-03 4.437692e-05 ; 0.440027 2.105432e-01 8.281956e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 70 242 O_Lyso_8 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 71 O_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.260466e-05 ; 0.410062 -2.260466e-05 9.999792e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 74 O_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.074618e-05 ; 0.420710 -3.074618e-05 7.537620e-01 5.105989e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 75 - O_Lyso_8 CG2_Lyso_9 1 0.000000e+00 4.542008e-06 ; 0.358732 -4.542008e-06 3.154050e-04 2.610238e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 76 + O_Lyso_8 CG2_Lyso_9 1 0.000000e+00 4.192784e-06 ; 0.356349 -4.192784e-06 3.154050e-04 2.610238e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 76 O_Lyso_8 CD_Lyso_9 1 0.000000e+00 9.735139e-06 ; 0.382263 -9.735139e-06 1.200540e-01 1.318470e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 77 O_Lyso_8 C_Lyso_9 1 0.000000e+00 7.003501e-07 ; 0.306980 -7.003501e-07 1.000000e+00 9.957118e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 78 O_Lyso_8 O_Lyso_9 1 0.000000e+00 2.106509e-06 ; 0.336483 -2.106509e-06 1.000000e+00 9.526542e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 79 O_Lyso_8 N_Lyso_10 1 0.000000e+00 4.006259e-06 ; 0.355000 -4.006259e-06 9.513974e-01 8.050176e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 80 O_Lyso_8 CA_Lyso_10 1 0.000000e+00 8.302629e-06 ; 0.377226 -8.302629e-06 8.138642e-01 6.264459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 81 - O_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 84 - O_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 85 + O_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.218862e-06 ; 0.337944 -2.218862e-06 0.000000e+00 1.717079e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 82 + O_Lyso_8 CG_Lyso_10 1 0.000000e+00 9.009536e-07 ; 0.313491 -9.009536e-07 0.000000e+00 1.624747e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 83 + O_Lyso_8 OD1_Lyso_10 1 0.000000e+00 8.792895e-06 ; 0.379034 -8.792895e-06 0.000000e+00 2.989847e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 84 + O_Lyso_8 OD2_Lyso_10 1 0.000000e+00 8.792895e-06 ; 0.379034 -8.792895e-06 0.000000e+00 2.989847e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 85 O_Lyso_8 C_Lyso_10 1 1.382781e-03 3.552096e-06 ; 0.370074 1.345743e-01 2.662214e-01 1.998065e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 86 O_Lyso_8 O_Lyso_10 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.252539e-02 7.153966e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 87 O_Lyso_8 N_Lyso_11 1 1.193647e-03 1.411502e-06 ; 0.325188 2.523540e-01 5.848221e-01 4.551020e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 88 O_Lyso_8 CA_Lyso_11 1 4.331524e-03 1.877874e-05 ; 0.403804 2.497785e-01 8.103783e-01 6.626675e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 89 O_Lyso_8 CB_Lyso_11 1 1.533548e-03 7.125340e-06 ; 0.408493 8.251424e-02 2.709838e-02 5.538270e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 90 - O_Lyso_8 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 93 - O_Lyso_8 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 94 + O_Lyso_8 CG_Lyso_11 1 0.000000e+00 4.098387e-06 ; 0.355673 -4.098387e-06 0.000000e+00 6.102272e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 91 + O_Lyso_8 CD_Lyso_11 1 0.000000e+00 8.666518e-07 ; 0.312479 -8.666518e-07 0.000000e+00 1.972737e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 92 + O_Lyso_8 OE1_Lyso_11 1 0.000000e+00 2.849966e-06 ; 0.345067 -2.849966e-06 0.000000e+00 4.485302e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 93 + O_Lyso_8 OE2_Lyso_11 1 0.000000e+00 2.849966e-06 ; 0.345067 -2.849966e-06 0.000000e+00 4.485302e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 94 O_Lyso_8 C_Lyso_11 1 2.318607e-03 4.077347e-06 ; 0.347423 3.296223e-01 8.189814e-01 6.543975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 95 O_Lyso_8 O_Lyso_11 1 5.807977e-04 3.735567e-07 ; 0.293802 2.257528e-01 3.221059e-01 4.182045e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 96 O_Lyso_8 N_Lyso_12 1 4.585361e-04 1.554705e-07 ; 0.264066 3.380953e-01 9.640121e-01 2.710375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 97 @@ -12668,7 +13005,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_8 O_Lyso_12 1 2.354859e-03 4.311122e-06 ; 0.349761 3.215731e-01 7.014660e-01 2.247950e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 100 O_Lyso_8 N_Lyso_13 1 1.710467e-03 3.781388e-06 ; 0.360930 1.934276e-01 5.957968e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 101 O_Lyso_8 CA_Lyso_13 1 2.509760e-03 1.804909e-05 ; 0.439343 8.724671e-02 7.722320e-03 1.067750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 102 - O_Lyso_8 CG_Lyso_13 1 0.000000e+00 5.690415e-06 ; 0.365535 -5.690415e-06 1.280075e-04 3.343500e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 104 O_Lyso_8 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 108 O_Lyso_8 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 119 O_Lyso_8 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 127 @@ -12689,7 +13025,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_8 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 224 O_Lyso_8 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 232 O_Lyso_8 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 236 - O_Lyso_8 CB_Lyso_29 1 0.000000e+00 6.688830e-06 ; 0.370492 -6.688830e-06 2.656000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 239 O_Lyso_8 CG2_Lyso_29 1 1.596015e-03 5.778444e-06 ; 0.391858 1.102055e-01 1.201195e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 241 O_Lyso_8 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 244 O_Lyso_8 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 248 @@ -12870,54 +13205,78 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_9 CD_Lyso_9 1 0.000000e+00 6.429326e-06 ; 0.369273 -6.429326e-06 9.997705e-01 9.440284e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 72 77 N_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.033560e-06 ; 0.355201 -4.033560e-06 1.000000e+00 9.999515e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 72 81 N_Lyso_9 CB_Lyso_10 1 0.000000e+00 6.029235e-06 ; 0.367301 -6.029235e-06 3.333685e-01 1.222252e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 72 82 + N_Lyso_9 CG_Lyso_10 1 0.000000e+00 7.282371e-07 ; 0.307980 -7.282371e-07 0.000000e+00 2.142329e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 72 83 + N_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.953499e-07 ; 0.275995 -1.953499e-07 0.000000e+00 1.200735e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 72 84 + N_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.953499e-07 ; 0.275995 -1.953499e-07 0.000000e+00 1.200735e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 72 85 N_Lyso_9 C_Lyso_10 1 1.447542e-03 7.440548e-06 ; 0.415428 7.040404e-02 1.026630e-01 2.648801e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 72 86 + N_Lyso_9 O_Lyso_10 1 0.000000e+00 1.976640e-07 ; 0.276266 -1.976640e-07 0.000000e+00 1.302948e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 72 87 N_Lyso_9 N_Lyso_11 1 3.312609e-03 1.221303e-05 ; 0.393045 2.246245e-01 1.261710e-01 1.674090e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 72 88 N_Lyso_9 CA_Lyso_11 1 6.058806e-03 6.986840e-05 ; 0.475316 1.313510e-01 1.804371e-02 6.862100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 72 89 N_Lyso_9 N_Lyso_12 1 2.680061e-03 9.650059e-06 ; 0.391499 1.860799e-01 5.172419e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 72 97 N_Lyso_9 CA_Lyso_12 1 7.418214e-03 5.286872e-05 ; 0.438682 2.602195e-01 2.154155e-01 4.623000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 72 98 CA_Lyso_9 CB_Lyso_10 1 0.000000e+00 4.100162e-05 ; 0.430923 -4.100162e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 82 CA_Lyso_9 CG_Lyso_10 1 0.000000e+00 2.098766e-05 ; 0.407534 -2.098766e-05 9.928674e-01 7.456249e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 83 - CA_Lyso_9 OD1_Lyso_10 1 0.000000e+00 4.524034e-06 ; 0.358614 -4.524034e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 84 - CA_Lyso_9 OD2_Lyso_10 1 0.000000e+00 4.524034e-06 ; 0.358614 -4.524034e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 85 + CA_Lyso_9 OD1_Lyso_10 1 0.000000e+00 3.295385e-06 ; 0.349268 -3.295385e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 84 + CA_Lyso_9 OD2_Lyso_10 1 0.000000e+00 3.295385e-06 ; 0.349268 -3.295385e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 85 CA_Lyso_9 C_Lyso_10 1 0.000000e+00 1.460118e-05 ; 0.395396 -1.460118e-05 9.999884e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 86 CA_Lyso_9 O_Lyso_10 1 0.000000e+00 5.595228e-05 ; 0.442233 -5.595228e-05 6.951345e-02 8.018243e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 73 87 CA_Lyso_9 N_Lyso_11 1 0.000000e+00 7.315678e-06 ; 0.373268 -7.315678e-06 9.992789e-01 4.159862e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 73 88 CA_Lyso_9 CA_Lyso_11 1 0.000000e+00 5.606584e-05 ; 0.442308 -5.606584e-05 9.973063e-01 4.195468e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 73 89 - CA_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.493878e-05 ; 0.413434 -2.493878e-05 1.032747e-03 1.082393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 90 + CA_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.331935e-05 ; 0.411127 -2.331935e-05 1.032747e-03 1.082393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 90 + CA_Lyso_9 CG_Lyso_11 1 0.000000e+00 2.505204e-05 ; 0.413590 -2.505204e-05 0.000000e+00 1.213091e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 91 + CA_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.970218e-06 ; 0.354733 -3.970218e-06 0.000000e+00 6.828297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 92 + CA_Lyso_9 OE1_Lyso_11 1 0.000000e+00 3.659419e-06 ; 0.352331 -3.659419e-06 0.000000e+00 2.569202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 93 + CA_Lyso_9 OE2_Lyso_11 1 0.000000e+00 3.659419e-06 ; 0.352331 -3.659419e-06 0.000000e+00 2.569202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 94 CA_Lyso_9 C_Lyso_11 1 4.824386e-03 6.837035e-05 ; 0.491931 8.510525e-02 8.552278e-02 1.662875e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 95 CA_Lyso_9 O_Lyso_11 1 0.000000e+00 7.586447e-06 ; 0.374401 -7.586447e-06 1.841740e-02 2.018143e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 73 96 CA_Lyso_9 N_Lyso_12 1 7.847874e-03 6.452403e-05 ; 0.449257 2.386286e-01 6.993642e-01 7.087460e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 73 97 CA_Lyso_9 CA_Lyso_12 1 1.424500e-02 2.304392e-04 ; 0.502901 2.201451e-01 8.413154e-01 1.216782e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 98 - CA_Lyso_9 C_Lyso_12 1 0.000000e+00 1.516214e-05 ; 0.396640 -1.516214e-05 5.002950e-04 2.599225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 99 + CA_Lyso_9 CG_Lyso_13 1 0.000000e+00 7.328230e-05 ; 0.452290 -7.328230e-05 0.000000e+00 3.115447e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 73 104 + CA_Lyso_9 CD1_Lyso_13 1 0.000000e+00 2.511686e-05 ; 0.413679 -2.511686e-05 0.000000e+00 2.107107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 73 105 + CA_Lyso_9 CD2_Lyso_13 1 0.000000e+00 2.511686e-05 ; 0.413679 -2.511686e-05 0.000000e+00 2.107107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 73 106 CA_Lyso_9 CD_Lyso_148 1 3.724392e-02 8.752841e-04 ; 0.535199 3.961884e-01 6.850595e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1166 CA_Lyso_9 NE_Lyso_148 1 2.089907e-02 2.408259e-04 ; 0.475258 4.534096e-01 8.869995e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1167 CA_Lyso_9 CZ_Lyso_148 1 5.895027e-02 7.873703e-04 ; 0.487097 1.103399e+00 1.668685e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1168 CA_Lyso_9 NH1_Lyso_148 1 1.684394e-02 1.328314e-04 ; 0.446145 5.339820e-01 1.276156e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1169 CA_Lyso_9 NH2_Lyso_148 1 1.684394e-02 1.328314e-04 ; 0.446145 5.339820e-01 1.276156e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1170 - CA_Lyso_9 CA_Lyso_161 1 0.000000e+00 8.658583e-05 ; 0.458621 -8.658583e-05 1.304425e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 73 1264 - CA_Lyso_9 CB_Lyso_161 1 0.000000e+00 5.021254e-05 ; 0.438263 -5.021254e-05 2.280250e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1265 CA_Lyso_9 CD1_Lyso_161 1 6.245756e-02 6.777263e-04 ; 0.470520 1.438983e+00 7.592117e-01 5.459500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1267 CA_Lyso_9 CD2_Lyso_161 1 6.245756e-02 6.777263e-04 ; 0.470520 1.438983e+00 7.592117e-01 5.459500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1268 CA_Lyso_9 CE1_Lyso_161 1 6.205863e-02 6.601426e-04 ; 0.468964 1.458500e+00 8.291457e-01 1.062250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1269 CA_Lyso_9 CE2_Lyso_161 1 6.205863e-02 6.601426e-04 ; 0.468964 1.458500e+00 8.291457e-01 1.062250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1270 - CA_Lyso_9 CA_Lyso_162 1 0.000000e+00 9.463481e-05 ; 0.462031 -9.463481e-05 5.679500e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 73 1276 - CA_Lyso_9 CD_Lyso_162 1 0.000000e+00 4.504296e-05 ; 0.434312 -4.504296e-05 6.853250e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1279 - CA_Lyso_9 CE_Lyso_162 1 0.000000e+00 3.570696e-05 ; 0.425987 -3.570696e-05 5.000175e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1280 - CA_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.692827e-05 ; 0.400299 -1.692827e-05 1.526275e-04 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 73 1281 - CA_Lyso_9 C_Lyso_162 1 0.000000e+00 1.658843e-05 ; 0.399623 -1.658843e-05 1.828050e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1282 CB_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.425841e-05 ; 0.433677 -4.425841e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 81 CB_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.567845e-05 ; 0.397749 -1.567845e-05 9.999253e-01 8.876229e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 82 CB_Lyso_9 CG_Lyso_10 1 4.562746e-03 4.152370e-05 ; 0.456925 1.253420e-01 9.576973e-01 8.585163e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 83 CB_Lyso_9 OD1_Lyso_10 1 2.738244e-03 1.149113e-05 ; 0.401620 1.631253e-01 7.580519e-01 3.284470e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 84 CB_Lyso_9 OD2_Lyso_10 1 2.738244e-03 1.149113e-05 ; 0.401620 1.631253e-01 7.580519e-01 3.284470e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 85 CB_Lyso_9 C_Lyso_10 1 0.000000e+00 7.285639e-05 ; 0.452070 -7.285639e-05 4.836762e-01 8.864438e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 86 - CB_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.852235e-05 ; 0.418086 -2.852235e-05 6.415050e-04 2.551426e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 98 + CB_Lyso_9 O_Lyso_10 1 0.000000e+00 4.642793e-06 ; 0.359389 -4.642793e-06 0.000000e+00 5.406762e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 87 + CB_Lyso_9 N_Lyso_11 1 0.000000e+00 6.917067e-06 ; 0.371530 -6.917067e-06 0.000000e+00 1.476363e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 88 + CB_Lyso_9 CA_Lyso_11 1 0.000000e+00 6.032726e-05 ; 0.445017 -6.032726e-05 0.000000e+00 2.569960e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 89 + CB_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.649807e-05 ; 0.415529 -2.649807e-05 0.000000e+00 1.239427e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 90 + CB_Lyso_9 CG_Lyso_11 1 0.000000e+00 3.044104e-05 ; 0.420360 -3.044104e-05 0.000000e+00 1.273405e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 91 + CB_Lyso_9 CD_Lyso_11 1 0.000000e+00 7.908812e-06 ; 0.375701 -7.908812e-06 0.000000e+00 3.031725e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 92 + CB_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.822673e-06 ; 0.344790 -2.822673e-06 0.000000e+00 1.342656e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 93 + CB_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.822673e-06 ; 0.344790 -2.822673e-06 0.000000e+00 1.342656e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 94 + CB_Lyso_9 C_Lyso_11 1 0.000000e+00 8.003301e-06 ; 0.376073 -8.003301e-06 0.000000e+00 3.520129e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 95 + CB_Lyso_9 O_Lyso_11 1 0.000000e+00 4.796471e-06 ; 0.360366 -4.796471e-06 0.000000e+00 3.839951e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 96 + CB_Lyso_9 N_Lyso_12 1 0.000000e+00 4.231918e-06 ; 0.356625 -4.231918e-06 0.000000e+00 1.337154e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 97 + CB_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.458754e-05 ; 0.412946 -2.458754e-05 6.415050e-04 2.551426e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 98 + CB_Lyso_9 C_Lyso_12 1 0.000000e+00 1.388589e-05 ; 0.393744 -1.388589e-05 0.000000e+00 2.188742e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 99 + CB_Lyso_9 O_Lyso_12 1 0.000000e+00 4.268217e-06 ; 0.356879 -4.268217e-06 0.000000e+00 1.726275e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 100 + CB_Lyso_9 CA_Lyso_13 1 0.000000e+00 6.814724e-05 ; 0.449560 -6.814724e-05 0.000000e+00 1.866175e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 102 + CB_Lyso_9 CB_Lyso_13 1 0.000000e+00 3.396896e-05 ; 0.424219 -3.396896e-05 0.000000e+00 2.244535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 103 + CB_Lyso_9 CG_Lyso_13 1 0.000000e+00 2.865702e-05 ; 0.418250 -2.865702e-05 0.000000e+00 5.807745e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 104 + CB_Lyso_9 CD1_Lyso_13 1 0.000000e+00 2.717210e-05 ; 0.416400 -2.717210e-05 0.000000e+00 3.712730e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 74 105 + CB_Lyso_9 CD2_Lyso_13 1 0.000000e+00 2.717210e-05 ; 0.416400 -2.717210e-05 0.000000e+00 3.712730e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 74 106 + CB_Lyso_9 CD_Lyso_14 1 0.000000e+00 3.329934e-05 ; 0.423516 -3.329934e-05 0.000000e+00 1.955782e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 113 + CB_Lyso_9 CZ_Lyso_14 1 0.000000e+00 1.314200e-05 ; 0.391942 -1.314200e-05 0.000000e+00 1.507480e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 115 + CB_Lyso_9 NH1_Lyso_14 1 0.000000e+00 7.979634e-06 ; 0.375980 -7.979634e-06 0.000000e+00 2.043662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 116 + CB_Lyso_9 NH2_Lyso_14 1 0.000000e+00 7.979634e-06 ; 0.375980 -7.979634e-06 0.000000e+00 2.043662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 117 CB_Lyso_9 CD_Lyso_148 1 9.241078e-02 1.543825e-03 ; 0.505606 1.382889e+00 5.893550e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1166 CB_Lyso_9 NE_Lyso_148 1 4.538566e-02 3.822763e-04 ; 0.451069 1.347100e+00 5.014244e-01 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1167 CB_Lyso_9 CZ_Lyso_148 1 5.369758e-02 5.221728e-04 ; 0.462001 1.380496e+00 5.830225e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1168 CB_Lyso_9 NH1_Lyso_148 1 2.457636e-02 1.631973e-04 ; 0.433543 9.252567e-01 7.465966e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1169 CB_Lyso_9 NH2_Lyso_148 1 2.457636e-02 1.631973e-04 ; 0.433543 9.252567e-01 7.465966e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1170 - CB_Lyso_9 O_Lyso_160 1 0.000000e+00 5.627304e-06 ; 0.365195 -5.627304e-06 1.035875e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 74 1262 CB_Lyso_9 CA_Lyso_161 1 1.251431e-01 2.756867e-03 ; 0.529462 1.420163e+00 6.973684e-01 1.055800e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 74 1264 CB_Lyso_9 CB_Lyso_161 1 8.477301e-02 1.241248e-03 ; 0.494614 1.447427e+00 7.887116e-01 2.195050e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1265 CB_Lyso_9 CG_Lyso_161 1 5.753041e-02 5.703416e-04 ; 0.463489 1.450775e+00 8.007238e-01 1.517375e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1266 @@ -12931,22 +13290,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_9 O_Lyso_161 1 1.527910e-02 9.429439e-05 ; 0.428284 6.189413e-01 1.872775e-02 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 74 1274 CB_Lyso_9 N_Lyso_162 1 9.279626e-03 8.987748e-05 ; 0.461693 2.395246e-01 3.377175e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1275 CB_Lyso_9 CA_Lyso_162 1 6.453071e-02 1.628779e-03 ; 0.541605 6.391617e-01 2.051787e-02 7.793750e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 74 1276 - CB_Lyso_9 CB_Lyso_162 1 0.000000e+00 3.639049e-05 ; 0.426660 -3.639049e-05 4.323100e-04 2.500425e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1277 CB_Lyso_9 CG_Lyso_162 1 1.238286e-02 1.858837e-04 ; 0.496672 2.062245e-01 2.905770e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1278 CB_Lyso_9 CD_Lyso_162 1 1.026115e-02 1.467500e-04 ; 0.492679 1.793717e-01 2.574010e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1279 CB_Lyso_9 CE_Lyso_162 1 2.015891e-02 2.665869e-04 ; 0.486290 3.810968e-01 6.399380e-03 8.705000e-06 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1280 - CB_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.372949e-05 ; 0.393373 -1.372949e-05 8.031150e-04 2.503800e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 74 1281 CB_Lyso_9 C_Lyso_162 1 2.090786e-02 2.165810e-04 ; 0.466894 5.045901e-01 1.117569e-02 2.501275e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1282 CB_Lyso_9 O1_Lyso_162 1 6.635828e-03 3.582528e-05 ; 0.418841 3.072846e-01 4.585770e-03 3.800450e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 74 1283 CB_Lyso_9 O2_Lyso_162 1 6.635828e-03 3.582528e-05 ; 0.418841 3.072846e-01 4.585770e-03 3.800450e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 74 1284 CG1_Lyso_9 O_Lyso_9 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.696342e-01 9.819170e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 79 CG1_Lyso_9 N_Lyso_10 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.993280e-01 9.880014e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 80 CG1_Lyso_9 CA_Lyso_10 1 0.000000e+00 3.590484e-04 ; 0.516332 -3.590484e-04 5.633707e-01 6.827339e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 81 + CG1_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.265249e-05 ; 0.390704 -1.265249e-05 0.000000e+00 1.304950e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 82 + CG1_Lyso_9 CG_Lyso_10 1 0.000000e+00 5.241342e-06 ; 0.363039 -5.241342e-06 0.000000e+00 3.485990e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 83 + CG1_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.486082e-06 ; 0.341161 -2.486082e-06 0.000000e+00 1.867474e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 84 + CG1_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.486082e-06 ; 0.341161 -2.486082e-06 0.000000e+00 1.867474e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 85 + CG1_Lyso_9 C_Lyso_10 1 0.000000e+00 6.355165e-06 ; 0.368916 -6.355165e-06 0.000000e+00 2.256744e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 86 + CG1_Lyso_9 O_Lyso_10 1 0.000000e+00 3.951643e-06 ; 0.354594 -3.951643e-06 0.000000e+00 1.695145e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 87 + CG1_Lyso_9 N_Lyso_11 1 0.000000e+00 3.289597e-06 ; 0.349217 -3.289597e-06 0.000000e+00 4.356503e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 88 + CG1_Lyso_9 CA_Lyso_11 1 0.000000e+00 2.733984e-05 ; 0.416613 -2.733984e-05 0.000000e+00 9.906273e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 89 + CG1_Lyso_9 CB_Lyso_11 1 0.000000e+00 1.412656e-05 ; 0.394309 -1.412656e-05 0.000000e+00 5.409628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 90 + CG1_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.715222e-05 ; 0.400738 -1.715222e-05 0.000000e+00 5.684358e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 91 + CG1_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.933254e-06 ; 0.354456 -3.933254e-06 0.000000e+00 2.060604e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 92 + CG1_Lyso_9 OE1_Lyso_11 1 0.000000e+00 1.358104e-06 ; 0.324398 -1.358104e-06 0.000000e+00 1.011892e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 93 + CG1_Lyso_9 OE2_Lyso_11 1 0.000000e+00 1.358104e-06 ; 0.324398 -1.358104e-06 0.000000e+00 1.011892e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 94 + CG1_Lyso_9 C_Lyso_11 1 0.000000e+00 4.180726e-06 ; 0.356263 -4.180726e-06 0.000000e+00 1.603525e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 95 + CG1_Lyso_9 O_Lyso_11 1 0.000000e+00 3.213252e-06 ; 0.348534 -3.213252e-06 0.000000e+00 1.817781e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 96 + CG1_Lyso_9 N_Lyso_12 1 0.000000e+00 2.172407e-06 ; 0.337348 -2.172407e-06 0.000000e+00 6.850207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 97 + CG1_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.482944e-05 ; 0.395908 -1.482944e-05 0.000000e+00 1.429259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 98 + CG1_Lyso_9 C_Lyso_12 1 0.000000e+00 6.568216e-06 ; 0.369931 -6.568216e-06 0.000000e+00 1.835332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 99 + CG1_Lyso_9 CG_Lyso_13 1 0.000000e+00 3.634797e-05 ; 0.426619 -3.634797e-05 0.000000e+00 3.661022e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 104 + CG1_Lyso_9 CD1_Lyso_13 1 0.000000e+00 1.243944e-05 ; 0.390152 -1.243944e-05 0.000000e+00 2.429165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 75 105 + CG1_Lyso_9 CD2_Lyso_13 1 0.000000e+00 1.243944e-05 ; 0.390152 -1.243944e-05 0.000000e+00 2.429165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 75 106 CG1_Lyso_9 CD_Lyso_148 1 1.108205e-02 1.516555e-04 ; 0.489072 2.024521e-01 2.856700e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 75 1166 - CG1_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.898129e-06 ; 0.354191 -3.898129e-06 7.607825e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1167 - CG1_Lyso_9 CZ_Lyso_148 1 0.000000e+00 6.489209e-06 ; 0.369558 -6.489209e-06 9.701175e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1168 - CG1_Lyso_9 NH1_Lyso_148 1 0.000000e+00 3.798988e-06 ; 0.353432 -3.798988e-06 9.132275e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1169 - CG1_Lyso_9 NH2_Lyso_148 1 0.000000e+00 3.798988e-06 ; 0.353432 -3.798988e-06 9.132275e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1170 CG1_Lyso_9 CA_Lyso_161 1 8.492236e-02 1.321389e-03 ; 0.499653 1.364437e+00 5.422486e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 75 1264 CG1_Lyso_9 CB_Lyso_161 1 6.142195e-02 6.823939e-04 ; 0.472373 1.382140e+00 5.873662e-01 2.500000e-06 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 75 1265 CG1_Lyso_9 CG_Lyso_161 1 3.737451e-02 3.264082e-04 ; 0.453800 1.069868e+00 1.434261e-01 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1266 @@ -12954,7 +13328,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_9 CD2_Lyso_161 1 2.134319e-02 7.676517e-05 ; 0.391427 1.483523e+00 9.283104e-01 2.499300e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1268 CG1_Lyso_9 CE1_Lyso_161 1 4.055315e-02 2.940152e-04 ; 0.439937 1.398362e+00 6.319974e-01 3.544750e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1269 CG1_Lyso_9 CE2_Lyso_161 1 4.055315e-02 2.940152e-04 ; 0.439937 1.398362e+00 6.319974e-01 3.544750e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1270 - CG1_Lyso_9 CZ_Lyso_161 1 0.000000e+00 6.748388e-06 ; 0.370766 -6.748388e-06 7.353225e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1271 CG1_Lyso_9 C_Lyso_161 1 2.781969e-02 2.241282e-04 ; 0.447738 8.632730e-01 5.643558e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1273 CG1_Lyso_9 O_Lyso_161 1 9.788638e-03 2.493050e-05 ; 0.369546 9.608453e-01 8.767295e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 75 1274 CG1_Lyso_9 N_Lyso_162 1 1.708832e-02 1.154635e-04 ; 0.434801 6.322577e-01 1.988820e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1275 @@ -12974,15 +13347,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_9 CG_Lyso_10 1 3.471057e-03 2.124778e-05 ; 0.427703 1.417588e-01 5.705519e-01 3.729242e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 83 CG2_Lyso_9 OD1_Lyso_10 1 1.326638e-03 2.361365e-06 ; 0.348125 1.863296e-01 6.980936e-01 1.935361e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 84 CG2_Lyso_9 OD2_Lyso_10 1 1.326638e-03 2.361365e-06 ; 0.348125 1.863296e-01 6.980936e-01 1.935361e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 85 - CG2_Lyso_9 C_Lyso_10 1 0.000000e+00 5.797376e-06 ; 0.366102 -5.797376e-06 1.081285e-03 4.946895e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 86 - CG2_Lyso_9 CB_Lyso_148 1 0.000000e+00 1.509815e-05 ; 0.396500 -1.509815e-05 1.397450e-04 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1164 + CG2_Lyso_9 C_Lyso_10 1 0.000000e+00 5.589977e-06 ; 0.364993 -5.589977e-06 1.081285e-03 4.946895e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 86 + CG2_Lyso_9 O_Lyso_10 1 0.000000e+00 3.537087e-06 ; 0.351334 -3.537087e-06 0.000000e+00 3.830459e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 87 + CG2_Lyso_9 N_Lyso_11 1 0.000000e+00 3.673177e-06 ; 0.352441 -3.673177e-06 0.000000e+00 1.077256e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 88 + CG2_Lyso_9 CA_Lyso_11 1 0.000000e+00 2.623445e-05 ; 0.415183 -2.623445e-05 0.000000e+00 2.157643e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 89 + CG2_Lyso_9 CB_Lyso_11 1 0.000000e+00 1.527131e-05 ; 0.396877 -1.527131e-05 0.000000e+00 1.145190e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 90 + CG2_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.761499e-05 ; 0.401628 -1.761499e-05 0.000000e+00 1.099473e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 91 + CG2_Lyso_9 CD_Lyso_11 1 0.000000e+00 4.276084e-06 ; 0.356933 -4.276084e-06 0.000000e+00 4.174918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 92 + CG2_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.795936e-06 ; 0.344517 -2.795936e-06 0.000000e+00 1.929902e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 93 + CG2_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.795936e-06 ; 0.344517 -2.795936e-06 0.000000e+00 1.929902e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 94 + CG2_Lyso_9 C_Lyso_11 1 0.000000e+00 4.882448e-06 ; 0.360900 -4.882448e-06 0.000000e+00 3.540342e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 95 + CG2_Lyso_9 O_Lyso_11 1 0.000000e+00 5.871747e-06 ; 0.366492 -5.871747e-06 0.000000e+00 3.500960e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 96 + CG2_Lyso_9 N_Lyso_12 1 0.000000e+00 2.707363e-06 ; 0.343594 -2.707363e-06 0.000000e+00 1.580677e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 97 + CG2_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.905824e-05 ; 0.404272 -1.905824e-05 0.000000e+00 2.381202e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 98 + CG2_Lyso_9 C_Lyso_12 1 0.000000e+00 5.407831e-06 ; 0.363986 -5.407831e-06 0.000000e+00 3.702382e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 99 + CG2_Lyso_9 O_Lyso_12 1 0.000000e+00 1.627381e-06 ; 0.329325 -1.627381e-06 0.000000e+00 2.464555e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 100 + CG2_Lyso_9 CA_Lyso_13 1 0.000000e+00 2.599617e-05 ; 0.414867 -2.599617e-05 0.000000e+00 2.684960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 102 + CG2_Lyso_9 CB_Lyso_13 1 0.000000e+00 1.293242e-05 ; 0.391417 -1.293242e-05 0.000000e+00 3.214032e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 103 + CG2_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.730438e-05 ; 0.401033 -1.730438e-05 0.000000e+00 7.028727e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 104 + CG2_Lyso_9 CD1_Lyso_13 1 0.000000e+00 1.022275e-05 ; 0.383823 -1.022275e-05 0.000000e+00 4.971842e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 76 105 + CG2_Lyso_9 CD2_Lyso_13 1 0.000000e+00 1.022275e-05 ; 0.383823 -1.022275e-05 0.000000e+00 4.971842e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 76 106 + CG2_Lyso_9 CG_Lyso_14 1 0.000000e+00 1.177950e-05 ; 0.388383 -1.177950e-05 0.000000e+00 1.669865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 112 + CG2_Lyso_9 CD_Lyso_14 1 0.000000e+00 1.247380e-05 ; 0.390241 -1.247380e-05 0.000000e+00 2.477032e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 113 + CG2_Lyso_9 CZ_Lyso_14 1 0.000000e+00 5.105971e-06 ; 0.362248 -5.105971e-06 0.000000e+00 2.437817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 115 + CG2_Lyso_9 NH1_Lyso_14 1 0.000000e+00 2.985607e-06 ; 0.346407 -2.985607e-06 0.000000e+00 2.570515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 116 + CG2_Lyso_9 NH2_Lyso_14 1 0.000000e+00 2.985607e-06 ; 0.346407 -2.985607e-06 0.000000e+00 2.570515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 117 + CG2_Lyso_9 CG_Lyso_15 1 0.000000e+00 2.424987e-05 ; 0.412470 -2.424987e-05 0.000000e+00 1.659240e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 123 CG2_Lyso_9 CG_Lyso_148 1 4.300630e-02 5.755752e-04 ; 0.487261 8.033449e-01 4.305767e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1165 CG2_Lyso_9 CD_Lyso_148 1 2.251697e-02 8.582449e-05 ; 0.395230 1.476891e+00 9.009290e-01 2.500925e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1166 CG2_Lyso_9 NE_Lyso_148 1 9.407844e-03 1.500447e-05 ; 0.341813 1.474686e+00 8.920017e-01 2.499975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1167 CG2_Lyso_9 CZ_Lyso_148 1 9.845352e-03 1.634146e-05 ; 0.344094 1.482900e+00 9.257011e-01 2.501125e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1168 CG2_Lyso_9 NH1_Lyso_148 1 8.838696e-03 1.335498e-05 ; 0.338747 1.462423e+00 8.439610e-01 2.481975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1169 CG2_Lyso_9 NH2_Lyso_148 1 8.838696e-03 1.335498e-05 ; 0.338747 1.462423e+00 8.439610e-01 2.481975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1170 - CG2_Lyso_9 O_Lyso_160 1 0.000000e+00 1.657153e-06 ; 0.329822 -1.657153e-06 5.746475e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 76 1262 CG2_Lyso_9 CA_Lyso_161 1 6.757431e-02 8.068839e-04 ; 0.478085 1.414791e+00 6.806568e-01 2.492400e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 76 1264 CG2_Lyso_9 CB_Lyso_161 1 5.509490e-02 5.536911e-04 ; 0.464543 1.370551e+00 5.574256e-01 1.431625e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1265 CG2_Lyso_9 CG_Lyso_161 1 3.561897e-02 2.285156e-04 ; 0.431061 1.387992e+00 6.030909e-01 1.233375e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1266 @@ -12996,24 +13392,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_9 O_Lyso_161 1 8.315108e-03 2.449304e-05 ; 0.378613 7.057211e-01 2.771003e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 76 1274 CG2_Lyso_9 N_Lyso_162 1 7.320952e-03 2.946950e-05 ; 0.398842 4.546763e-01 8.920865e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1275 CG2_Lyso_9 CA_Lyso_162 1 2.873849e-02 3.326620e-04 ; 0.475616 6.206758e-01 1.887498e-02 8.777250e-05 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 76 1276 - CG2_Lyso_9 CB_Lyso_162 1 0.000000e+00 1.293858e-05 ; 0.391433 -1.293858e-05 4.973825e-04 2.496250e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1277 CG2_Lyso_9 CG_Lyso_162 1 5.518252e-03 4.345496e-05 ; 0.446039 1.751878e-01 2.525845e-03 2.949250e-05 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1278 - CG2_Lyso_9 CE_Lyso_162 1 0.000000e+00 1.170963e-05 ; 0.388191 -1.170963e-05 1.024350e-03 7.498650e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1280 - CG2_Lyso_9 NZ_Lyso_162 1 0.000000e+00 5.301976e-06 ; 0.363387 -5.301976e-06 5.000525e-04 8.543425e-04 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 76 1281 CG2_Lyso_9 C_Lyso_162 1 7.043639e-03 2.478877e-05 ; 0.390011 5.003561e-01 1.096409e-02 8.777800e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1282 CG2_Lyso_9 O1_Lyso_162 1 2.542607e-03 4.362244e-06 ; 0.345997 3.705004e-01 6.100440e-03 5.013225e-04 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 76 1283 CG2_Lyso_9 O2_Lyso_162 1 2.542607e-03 4.362244e-06 ; 0.345997 3.705004e-01 6.100440e-03 5.013225e-04 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 76 1284 CD_Lyso_9 C_Lyso_9 1 0.000000e+00 3.084727e-05 ; 0.420825 -3.084727e-05 7.295868e-01 9.509539e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 78 CD_Lyso_9 O_Lyso_9 1 0.000000e+00 2.945110e-05 ; 0.419204 -2.945110e-05 8.452085e-02 2.326593e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 79 - CD_Lyso_9 N_Lyso_10 1 0.000000e+00 5.546569e-06 ; 0.364756 -5.546569e-06 3.194800e-04 2.428694e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 80 - CD_Lyso_9 CA_Lyso_10 1 0.000000e+00 3.113326e-05 ; 0.421149 -3.113326e-05 1.071350e-04 1.582287e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 81 - CD_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.100089e-06 ; 0.347494 -3.100089e-06 4.741825e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1167 - CD_Lyso_9 CZ_Lyso_148 1 0.000000e+00 5.286514e-06 ; 0.363299 -5.286514e-06 5.130650e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1168 - CD_Lyso_9 NH1_Lyso_148 1 0.000000e+00 2.798060e-06 ; 0.344539 -2.798060e-06 9.995275e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1169 - CD_Lyso_9 NH2_Lyso_148 1 0.000000e+00 2.798060e-06 ; 0.344539 -2.798060e-06 9.995275e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1170 - CD_Lyso_9 C_Lyso_160 1 0.000000e+00 6.112302e-06 ; 0.367720 -6.112302e-06 1.571375e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1261 - CD_Lyso_9 O_Lyso_160 1 0.000000e+00 1.764270e-06 ; 0.331549 -1.764270e-06 3.547575e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 77 1262 - CD_Lyso_9 N_Lyso_161 1 0.000000e+00 2.821903e-06 ; 0.344782 -2.821903e-06 9.423875e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1263 + CD_Lyso_9 N_Lyso_10 1 0.000000e+00 4.915049e-06 ; 0.361100 -4.915049e-06 3.194800e-04 2.428694e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 80 + CD_Lyso_9 CA_Lyso_10 1 0.000000e+00 2.170368e-05 ; 0.408675 -2.170368e-05 1.071350e-04 1.582287e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 81 + CD_Lyso_9 CB_Lyso_10 1 0.000000e+00 6.576409e-06 ; 0.369969 -6.576409e-06 0.000000e+00 2.496298e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 82 + CD_Lyso_9 CG_Lyso_10 1 0.000000e+00 2.518643e-06 ; 0.341531 -2.518643e-06 0.000000e+00 9.192322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 83 + CD_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.096871e-06 ; 0.318674 -1.096871e-06 0.000000e+00 5.847182e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 84 + CD_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.096871e-06 ; 0.318674 -1.096871e-06 0.000000e+00 5.847182e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 85 + CD_Lyso_9 C_Lyso_10 1 0.000000e+00 3.020292e-06 ; 0.346740 -3.020292e-06 0.000000e+00 3.498756e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 86 + CD_Lyso_9 O_Lyso_10 1 0.000000e+00 1.635680e-06 ; 0.329464 -1.635680e-06 0.000000e+00 5.801186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 87 + CD_Lyso_9 N_Lyso_11 1 0.000000e+00 1.108473e-06 ; 0.318953 -1.108473e-06 0.000000e+00 8.191745e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 88 + CD_Lyso_9 CA_Lyso_11 1 0.000000e+00 1.476795e-05 ; 0.395770 -1.476795e-05 0.000000e+00 3.261840e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 89 + CD_Lyso_9 CB_Lyso_11 1 0.000000e+00 9.532748e-06 ; 0.381594 -9.532748e-06 0.000000e+00 2.905541e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 90 + CD_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.160267e-05 ; 0.387894 -1.160267e-05 0.000000e+00 3.458449e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 91 + CD_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.909841e-06 ; 0.354280 -3.909841e-06 0.000000e+00 2.047251e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 92 + CD_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.639798e-06 ; 0.342871 -2.639798e-06 0.000000e+00 1.247891e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 93 + CD_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.639798e-06 ; 0.342871 -2.639798e-06 0.000000e+00 1.247891e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 94 + CD_Lyso_9 C_Lyso_11 1 0.000000e+00 2.246030e-06 ; 0.338286 -2.246030e-06 0.000000e+00 9.157737e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 95 + CD_Lyso_9 O_Lyso_11 1 0.000000e+00 2.566048e-06 ; 0.342062 -2.566048e-06 0.000000e+00 1.385391e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 96 + CD_Lyso_9 N_Lyso_12 1 0.000000e+00 3.227480e-06 ; 0.348663 -3.227480e-06 0.000000e+00 4.576930e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 97 + CD_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.779443e-05 ; 0.401967 -1.779443e-05 0.000000e+00 1.389916e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 98 + CD_Lyso_9 C_Lyso_12 1 0.000000e+00 5.163183e-06 ; 0.362585 -5.163183e-06 0.000000e+00 2.638742e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 99 + CD_Lyso_9 O_Lyso_12 1 0.000000e+00 1.514684e-06 ; 0.327361 -1.514684e-06 0.000000e+00 1.509490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 100 + CD_Lyso_9 CA_Lyso_13 1 0.000000e+00 2.495989e-05 ; 0.413463 -2.495989e-05 0.000000e+00 2.017890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 102 + CD_Lyso_9 CB_Lyso_13 1 0.000000e+00 1.188910e-05 ; 0.388683 -1.188910e-05 0.000000e+00 1.777112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 103 + CD_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.191706e-05 ; 0.388759 -1.191706e-05 0.000000e+00 5.882348e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 104 + CD_Lyso_9 CD1_Lyso_13 1 0.000000e+00 9.977973e-06 ; 0.383048 -9.977973e-06 0.000000e+00 4.126698e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 105 + CD_Lyso_9 CD2_Lyso_13 1 0.000000e+00 9.977973e-06 ; 0.383048 -9.977973e-06 0.000000e+00 4.126698e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 106 + CD_Lyso_9 CA_Lyso_14 1 0.000000e+00 2.401684e-05 ; 0.412138 -2.401684e-05 0.000000e+00 1.556027e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 110 + CD_Lyso_9 CG_Lyso_14 1 0.000000e+00 1.178603e-05 ; 0.388401 -1.178603e-05 0.000000e+00 1.676070e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 112 + CD_Lyso_9 CD_Lyso_14 1 0.000000e+00 1.273279e-05 ; 0.390910 -1.273279e-05 0.000000e+00 2.869530e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 113 + CD_Lyso_9 CZ_Lyso_14 1 0.000000e+00 5.099147e-06 ; 0.362208 -5.099147e-06 0.000000e+00 2.414895e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 115 + CD_Lyso_9 NH1_Lyso_14 1 0.000000e+00 3.001434e-06 ; 0.346559 -3.001434e-06 0.000000e+00 2.669410e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 116 + CD_Lyso_9 NH2_Lyso_14 1 0.000000e+00 3.001434e-06 ; 0.346559 -3.001434e-06 0.000000e+00 2.669410e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 117 + CD_Lyso_9 CG_Lyso_15 1 0.000000e+00 2.516734e-05 ; 0.413749 -2.516734e-05 0.000000e+00 2.136627e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 123 + CD_Lyso_9 CD1_Lyso_15 1 0.000000e+00 8.876172e-06 ; 0.379331 -8.876172e-06 0.000000e+00 1.783975e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 124 + CD_Lyso_9 CD2_Lyso_15 1 0.000000e+00 8.876172e-06 ; 0.379331 -8.876172e-06 0.000000e+00 1.783975e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 125 CD_Lyso_9 CA_Lyso_161 1 2.373779e-02 9.835959e-05 ; 0.400771 1.432201e+00 7.363172e-01 2.499200e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 77 1264 CD_Lyso_9 CB_Lyso_161 1 1.583744e-02 4.372443e-05 ; 0.374547 1.434121e+00 7.427266e-01 2.499425e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 77 1265 CD_Lyso_9 CG_Lyso_161 1 2.647294e-02 1.240255e-04 ; 0.409058 1.412646e+00 6.740967e-01 2.501075e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1266 @@ -13022,7 +13441,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_9 CE1_Lyso_161 1 2.082103e-02 7.806726e-05 ; 0.394150 1.388275e+00 6.038623e-01 2.496200e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1269 CD_Lyso_9 CE2_Lyso_161 1 2.082103e-02 7.806726e-05 ; 0.394150 1.388275e+00 6.038623e-01 2.496200e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1270 CD_Lyso_9 CZ_Lyso_161 1 1.494391e-02 9.117071e-05 ; 0.427463 6.123686e-01 1.818019e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1271 - CD_Lyso_9 OH_Lyso_161 1 0.000000e+00 2.319168e-06 ; 0.339191 -2.319168e-06 5.198500e-04 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 77 1272 CD_Lyso_9 C_Lyso_161 1 1.446286e-02 3.786412e-05 ; 0.371246 1.381086e+00 5.845781e-01 8.341500e-05 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1273 CD_Lyso_9 O_Lyso_161 1 4.909085e-03 4.454016e-06 ; 0.311142 1.352662e+00 5.141754e-01 2.497650e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 77 1274 CD_Lyso_9 N_Lyso_162 1 6.366709e-03 9.444093e-06 ; 0.337708 1.073025e+00 1.454852e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1275 @@ -13036,41 +13454,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_9 O1_Lyso_162 1 2.906513e-03 2.451407e-06 ; 0.307379 8.615274e-01 5.599256e-02 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 77 1283 CD_Lyso_9 O2_Lyso_162 1 2.906513e-03 2.451407e-06 ; 0.307379 8.615274e-01 5.599256e-02 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 77 1284 C_Lyso_9 CG_Lyso_10 1 0.000000e+00 5.782434e-06 ; 0.366024 -5.782434e-06 1.000000e+00 9.160267e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 83 - C_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.402546e-06 ; 0.325269 -1.402546e-06 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 84 - C_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.402546e-06 ; 0.325269 -1.402546e-06 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 85 + C_Lyso_9 OD1_Lyso_10 1 0.000000e+00 9.388659e-07 ; 0.314570 -9.388659e-07 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 84 + C_Lyso_9 OD2_Lyso_10 1 0.000000e+00 9.388659e-07 ; 0.314570 -9.388659e-07 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 85 C_Lyso_9 O_Lyso_10 1 0.000000e+00 6.516731e-06 ; 0.369688 -6.516731e-06 9.982241e-01 9.552709e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 78 87 C_Lyso_9 N_Lyso_11 1 0.000000e+00 1.826781e-06 ; 0.332512 -1.826781e-06 9.999929e-01 9.804318e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 78 88 C_Lyso_9 CA_Lyso_11 1 0.000000e+00 9.258474e-06 ; 0.380667 -9.258474e-06 9.999770e-01 8.815642e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 78 89 - C_Lyso_9 CB_Lyso_11 1 0.000000e+00 5.739303e-06 ; 0.365795 -5.739303e-06 1.268782e-03 2.456315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 90 + C_Lyso_9 CB_Lyso_11 1 0.000000e+00 5.616156e-06 ; 0.365135 -5.616156e-06 1.268782e-03 2.456315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 90 + C_Lyso_9 CG_Lyso_11 1 0.000000e+00 5.862207e-06 ; 0.366442 -5.862207e-06 0.000000e+00 2.003443e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 91 + C_Lyso_9 CD_Lyso_11 1 0.000000e+00 7.371158e-07 ; 0.308291 -7.371158e-07 0.000000e+00 6.215727e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 92 + C_Lyso_9 OE1_Lyso_11 1 0.000000e+00 7.151844e-07 ; 0.307516 -7.151844e-07 0.000000e+00 2.254042e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 93 + C_Lyso_9 OE2_Lyso_11 1 0.000000e+00 7.151844e-07 ; 0.307516 -7.151844e-07 0.000000e+00 2.254042e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 94 C_Lyso_9 C_Lyso_11 1 2.442833e-03 1.413580e-05 ; 0.423712 1.055376e-01 2.566553e-01 3.368025e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 95 C_Lyso_9 O_Lyso_11 1 0.000000e+00 3.611050e-06 ; 0.351941 -3.611050e-06 8.925010e-03 2.337036e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 78 96 C_Lyso_9 N_Lyso_12 1 2.271569e-03 6.725421e-06 ; 0.378936 1.918106e-01 5.305412e-01 1.323621e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 78 97 C_Lyso_9 CA_Lyso_12 1 5.340307e-03 4.285729e-05 ; 0.447449 1.663595e-01 2.516484e-01 1.024548e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 98 - C_Lyso_9 CD_Lyso_148 1 0.000000e+00 7.214935e-06 ; 0.372837 -7.214935e-06 4.465225e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 78 1166 + C_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.330539e-05 ; 0.392346 -1.330539e-05 0.000000e+00 1.636147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 78 104 C_Lyso_9 NE_Lyso_148 1 9.362535e-03 4.575539e-05 ; 0.411947 4.789439e-01 9.953807e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1167 C_Lyso_9 CZ_Lyso_148 1 2.544774e-02 1.356891e-04 ; 0.417974 1.193145e+00 2.502315e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1168 C_Lyso_9 NH1_Lyso_148 1 4.776974e-03 1.040950e-05 ; 0.360064 5.480444e-01 1.359804e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1169 C_Lyso_9 NH2_Lyso_148 1 4.776974e-03 1.040950e-05 ; 0.360064 5.480444e-01 1.359804e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1170 - C_Lyso_9 CD1_Lyso_161 1 0.000000e+00 3.293389e-06 ; 0.349250 -3.293389e-06 1.872875e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1267 - C_Lyso_9 CD2_Lyso_161 1 0.000000e+00 3.293389e-06 ; 0.349250 -3.293389e-06 1.872875e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1268 C_Lyso_9 CE1_Lyso_161 1 1.934031e-02 1.301810e-04 ; 0.434524 7.183222e-01 2.933218e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1269 C_Lyso_9 CE2_Lyso_161 1 1.934031e-02 1.301810e-04 ; 0.434524 7.183222e-01 2.933218e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1270 O_Lyso_9 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 79 O_Lyso_9 CB_Lyso_10 1 0.000000e+00 2.567811e-05 ; 0.414442 -2.567811e-05 1.000000e+00 9.998655e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 82 O_Lyso_9 CG_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.456263e-02 2.087880e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 83 - O_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.270606e-05 ; 0.410215 -2.270606e-05 8.906721e-01 3.260166e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 84 - O_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.270606e-05 ; 0.410215 -2.270606e-05 8.906721e-01 3.260166e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 85 + O_Lyso_9 OD1_Lyso_10 1 0.000000e+00 6.141937e-06 ; 0.367868 -6.141937e-06 0.000000e+00 3.253416e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 84 + O_Lyso_9 OD2_Lyso_10 1 0.000000e+00 6.141937e-06 ; 0.367868 -6.141937e-06 0.000000e+00 3.253416e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 85 O_Lyso_9 C_Lyso_10 1 0.000000e+00 7.937668e-07 ; 0.310199 -7.937668e-07 1.000000e+00 9.963776e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 86 O_Lyso_9 O_Lyso_10 1 0.000000e+00 2.859574e-06 ; 0.345164 -2.859574e-06 1.000000e+00 9.640452e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 87 O_Lyso_9 N_Lyso_11 1 0.000000e+00 2.702116e-06 ; 0.343538 -2.702116e-06 9.751021e-01 7.987569e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 79 88 O_Lyso_9 CA_Lyso_11 1 0.000000e+00 8.117938e-06 ; 0.376519 -8.117938e-06 8.717321e-01 6.501247e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 79 89 - O_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 79 93 - O_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 79 94 + O_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.378045e-06 ; 0.339900 -2.378045e-06 0.000000e+00 2.744975e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 90 + O_Lyso_9 CG_Lyso_11 1 0.000000e+00 3.954604e-06 ; 0.354616 -3.954604e-06 0.000000e+00 2.536129e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 91 + O_Lyso_9 CD_Lyso_11 1 0.000000e+00 5.430631e-07 ; 0.300541 -5.430631e-07 0.000000e+00 3.763075e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 92 + O_Lyso_9 OE1_Lyso_11 1 0.000000e+00 6.301525e-06 ; 0.368655 -6.301525e-06 0.000000e+00 6.861298e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 93 + O_Lyso_9 OE2_Lyso_11 1 0.000000e+00 6.301525e-06 ; 0.368655 -6.301525e-06 0.000000e+00 6.861298e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 94 O_Lyso_9 C_Lyso_11 1 6.945478e-04 1.609350e-06 ; 0.363768 7.493656e-02 1.301366e-01 3.077207e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 95 O_Lyso_9 O_Lyso_11 1 0.000000e+00 4.473267e-05 ; 0.434062 -4.473267e-05 9.235487e-02 8.807134e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 96 O_Lyso_9 N_Lyso_12 1 4.508871e-04 3.863780e-07 ; 0.308194 1.315416e-01 2.244582e-01 1.785853e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 79 97 O_Lyso_9 CA_Lyso_12 1 9.803402e-04 2.330438e-06 ; 0.365323 1.030994e-01 1.120562e-01 1.541123e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 98 - O_Lyso_9 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 100 + O_Lyso_9 O_Lyso_12 1 0.000000e+00 3.610255e-06 ; 0.351934 -3.610255e-06 0.000000e+00 5.452737e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 100 + O_Lyso_9 CB_Lyso_13 1 0.000000e+00 2.021027e-06 ; 0.335324 -2.021027e-06 0.000000e+00 1.466222e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 103 + O_Lyso_9 CG_Lyso_13 1 0.000000e+00 4.653912e-06 ; 0.359461 -4.653912e-06 0.000000e+00 3.169282e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 79 104 O_Lyso_9 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 108 O_Lyso_9 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 119 O_Lyso_9 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 127 @@ -13249,7 +13674,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_9 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1147 O_Lyso_9 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1152 O_Lyso_9 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1161 - O_Lyso_9 NE_Lyso_148 1 0.000000e+00 4.840442e-07 ; 0.297674 -4.840442e-07 1.080810e-03 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1167 O_Lyso_9 CZ_Lyso_148 1 1.108627e-02 3.047951e-05 ; 0.374286 1.008098e+00 1.085215e-01 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 79 1168 O_Lyso_9 NH1_Lyso_148 1 1.963761e-03 1.904483e-06 ; 0.314616 5.062212e-01 1.125829e-02 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1169 O_Lyso_9 NH2_Lyso_148 1 1.963761e-03 1.904483e-06 ; 0.314616 5.062212e-01 1.125829e-02 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1170 @@ -13277,16 +13701,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.605274e-05 ; 0.398531 -1.605274e-05 7.335735e-02 1.579927e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 90 N_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.365561e-06 ; 0.339751 -2.365561e-06 2.239530e-03 8.484187e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 91 N_Lyso_10 C_Lyso_11 1 0.000000e+00 1.861144e-06 ; 0.333029 -1.861144e-06 4.356215e-02 2.113989e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 80 95 - N_Lyso_10 O_Lyso_11 1 0.000000e+00 1.592836e-07 ; 0.271340 -1.592836e-07 1.378837e-03 7.470275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 80 96 + N_Lyso_10 O_Lyso_11 1 0.000000e+00 1.560546e-07 ; 0.270878 -1.560546e-07 1.378837e-03 7.470275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 80 96 N_Lyso_10 N_Lyso_12 1 2.265555e-03 8.051099e-06 ; 0.390643 1.593800e-01 1.085597e-01 5.055150e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 80 97 - N_Lyso_10 CA_Lyso_12 1 0.000000e+00 4.005216e-06 ; 0.354992 -4.005216e-06 8.021025e-04 6.695575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 98 - N_Lyso_10 CG_Lyso_145 1 0.000000e+00 5.782215e-06 ; 0.366023 -5.782215e-06 2.365250e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 80 1140 + N_Lyso_10 CG_Lyso_13 1 0.000000e+00 7.703675e-06 ; 0.374879 -7.703675e-06 0.000000e+00 1.610265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 80 104 N_Lyso_10 NE_Lyso_148 1 3.165422e-03 1.177824e-05 ; 0.393648 2.126782e-01 2.991680e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1167 N_Lyso_10 CZ_Lyso_148 1 1.832109e-02 8.422498e-05 ; 0.407770 9.963265e-01 1.029045e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1168 N_Lyso_10 NH1_Lyso_148 1 2.743323e-03 4.124772e-06 ; 0.338470 4.561357e-01 8.979838e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1169 N_Lyso_10 NH2_Lyso_148 1 2.743323e-03 4.124772e-06 ; 0.338470 4.561357e-01 8.979838e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1170 - N_Lyso_10 CD1_Lyso_161 1 0.000000e+00 1.697557e-06 ; 0.330485 -1.697557e-06 4.892600e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1267 - N_Lyso_10 CD2_Lyso_161 1 0.000000e+00 1.697557e-06 ; 0.330485 -1.697557e-06 4.892600e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1268 N_Lyso_10 CE1_Lyso_161 1 2.178965e-02 1.039202e-04 ; 0.410275 1.142196e+00 1.988128e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1269 N_Lyso_10 CE2_Lyso_161 1 2.178965e-02 1.039202e-04 ; 0.410275 1.142196e+00 1.988128e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1270 CA_Lyso_10 CB_Lyso_11 1 0.000000e+00 3.231209e-05 ; 0.422455 -3.231209e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 90 @@ -13298,12 +13719,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_10 O_Lyso_11 1 0.000000e+00 3.401898e-05 ; 0.424271 -3.401898e-05 4.105484e-02 6.243422e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 96 CA_Lyso_10 N_Lyso_12 1 0.000000e+00 1.434892e-05 ; 0.394822 -1.434892e-05 9.569712e-01 4.848056e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 97 CA_Lyso_10 CA_Lyso_12 1 0.000000e+00 6.006668e-05 ; 0.444856 -6.006668e-05 3.219767e-01 2.508277e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 98 - CA_Lyso_10 CG_Lyso_101 1 0.000000e+00 1.809895e-05 ; 0.402536 -1.809895e-05 8.348500e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 81 784 - CA_Lyso_10 OD1_Lyso_101 1 0.000000e+00 5.084692e-06 ; 0.362122 -5.084692e-06 2.509175e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 81 785 + CA_Lyso_10 C_Lyso_12 1 0.000000e+00 5.155831e-06 ; 0.362542 -5.155831e-06 0.000000e+00 1.274862e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 81 99 + CA_Lyso_10 O_Lyso_12 1 0.000000e+00 2.457693e-06 ; 0.340835 -2.457693e-06 0.000000e+00 2.863945e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 100 + CA_Lyso_10 N_Lyso_13 1 0.000000e+00 2.255368e-06 ; 0.338403 -2.255368e-06 0.000000e+00 6.255632e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 101 + CA_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.352248e-05 ; 0.423752 -3.352248e-05 0.000000e+00 2.249389e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 102 + CA_Lyso_10 CB_Lyso_13 1 0.000000e+00 2.004768e-05 ; 0.405981 -2.004768e-05 0.000000e+00 2.919574e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 103 + CA_Lyso_10 CG_Lyso_13 1 0.000000e+00 4.782034e-05 ; 0.436483 -4.782034e-05 0.000000e+00 4.695729e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 104 + CA_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.257626e-05 ; 0.390507 -1.257626e-05 0.000000e+00 1.477283e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 105 + CA_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.257626e-05 ; 0.390507 -1.257626e-05 0.000000e+00 1.477283e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 106 + CA_Lyso_10 O_Lyso_13 1 0.000000e+00 4.708816e-06 ; 0.359812 -4.708816e-06 0.000000e+00 3.455575e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 108 + CA_Lyso_10 CA_Lyso_14 1 0.000000e+00 6.770051e-05 ; 0.449313 -6.770051e-05 0.000000e+00 1.784802e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 110 + CA_Lyso_10 CB_Lyso_14 1 0.000000e+00 3.467909e-05 ; 0.424951 -3.467909e-05 0.000000e+00 2.597465e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 111 + CA_Lyso_10 CG_Lyso_14 1 0.000000e+00 3.797043e-05 ; 0.428174 -3.797043e-05 0.000000e+00 5.111035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 112 + CA_Lyso_10 CD_Lyso_14 1 0.000000e+00 1.390944e-05 ; 0.393800 -1.390944e-05 0.000000e+00 7.234737e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 113 + CA_Lyso_10 NE_Lyso_14 1 0.000000e+00 7.924872e-06 ; 0.375765 -7.924872e-06 0.000000e+00 1.949252e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 114 + CA_Lyso_10 CZ_Lyso_14 1 0.000000e+00 1.488458e-05 ; 0.396030 -1.488458e-05 0.000000e+00 3.610837e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 81 115 + CA_Lyso_10 NH1_Lyso_14 1 0.000000e+00 5.058550e-06 ; 0.361967 -5.058550e-06 0.000000e+00 5.736812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 116 + CA_Lyso_10 NH2_Lyso_14 1 0.000000e+00 5.058550e-06 ; 0.361967 -5.058550e-06 0.000000e+00 5.736812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 117 + CA_Lyso_10 CG_Lyso_15 1 0.000000e+00 7.052288e-05 ; 0.450845 -7.052288e-05 0.000000e+00 2.365480e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 123 + CA_Lyso_10 CD1_Lyso_15 1 0.000000e+00 2.537455e-05 ; 0.414031 -2.537455e-05 0.000000e+00 2.262202e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 124 + CA_Lyso_10 CD2_Lyso_15 1 0.000000e+00 2.537455e-05 ; 0.414031 -2.537455e-05 0.000000e+00 2.262202e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 125 CA_Lyso_10 ND2_Lyso_101 1 4.103707e-02 5.822339e-04 ; 0.492025 7.230947e-01 2.997104e-02 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 81 786 - CA_Lyso_10 CB_Lyso_144 1 0.000000e+00 3.588563e-05 ; 0.426164 -3.588563e-05 4.813575e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 81 1131 - CA_Lyso_10 CG_Lyso_144 1 0.000000e+00 1.365561e-05 ; 0.393196 -1.365561e-05 8.372675e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 81 1132 - CA_Lyso_10 OD1_Lyso_144 1 0.000000e+00 4.387116e-06 ; 0.357697 -4.387116e-06 7.825000e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 81 1133 CA_Lyso_10 ND2_Lyso_144 1 7.033109e-03 6.838751e-05 ; 0.461996 1.808248e-01 2.590952e-03 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 81 1134 CA_Lyso_10 N_Lyso_145 1 1.104870e-02 1.243214e-04 ; 0.473375 2.454804e-01 3.469215e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 81 1137 CA_Lyso_10 CA_Lyso_145 1 1.075423e-01 2.091354e-03 ; 0.518571 1.382519e+00 5.883725e-01 1.868950e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 81 1138 @@ -13332,7 +13768,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 OE1_Lyso_11 1 1.983655e-03 8.330796e-06 ; 0.401671 1.180826e-01 2.259042e-02 2.328687e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 82 93 CB_Lyso_10 OE2_Lyso_11 1 1.983655e-03 8.330796e-06 ; 0.401671 1.180826e-01 2.259042e-02 2.328687e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 82 94 CB_Lyso_10 C_Lyso_11 1 0.000000e+00 1.241313e-04 ; 0.472596 -1.241313e-04 9.471385e-03 6.074744e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 95 - CB_Lyso_10 CB_Lyso_101 1 0.000000e+00 1.971419e-05 ; 0.405414 -1.971419e-05 1.755800e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 783 + CB_Lyso_10 O_Lyso_11 1 0.000000e+00 1.915766e-06 ; 0.333832 -1.915766e-06 0.000000e+00 2.126737e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 96 + CB_Lyso_10 N_Lyso_12 1 0.000000e+00 3.683693e-06 ; 0.352525 -3.683693e-06 0.000000e+00 1.588089e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 97 + CB_Lyso_10 CA_Lyso_12 1 0.000000e+00 1.249232e-05 ; 0.390290 -1.249232e-05 0.000000e+00 1.136687e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 98 + CB_Lyso_10 C_Lyso_12 1 0.000000e+00 3.317835e-06 ; 0.349466 -3.317835e-06 0.000000e+00 1.963502e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 99 + CB_Lyso_10 O_Lyso_12 1 0.000000e+00 3.921131e-06 ; 0.354365 -3.921131e-06 0.000000e+00 3.211179e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 100 + CB_Lyso_10 N_Lyso_13 1 0.000000e+00 1.411327e-06 ; 0.325439 -1.411327e-06 0.000000e+00 6.744115e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 101 + CB_Lyso_10 CA_Lyso_13 1 0.000000e+00 2.016696e-05 ; 0.406181 -2.016696e-05 0.000000e+00 2.481617e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 102 + CB_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.548153e-05 ; 0.397330 -1.548153e-05 0.000000e+00 3.055421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 103 + CB_Lyso_10 CG_Lyso_13 1 0.000000e+00 3.239562e-05 ; 0.422546 -3.239562e-05 0.000000e+00 4.810822e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 104 + CB_Lyso_10 CD1_Lyso_13 1 0.000000e+00 9.704513e-06 ; 0.382162 -9.704513e-06 0.000000e+00 2.167912e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 105 + CB_Lyso_10 CD2_Lyso_13 1 0.000000e+00 9.704513e-06 ; 0.382162 -9.704513e-06 0.000000e+00 2.167912e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 106 + CB_Lyso_10 C_Lyso_13 1 0.000000e+00 7.382722e-06 ; 0.373552 -7.382722e-06 0.000000e+00 4.256930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 107 + CB_Lyso_10 O_Lyso_13 1 0.000000e+00 6.331226e-06 ; 0.368800 -6.331226e-06 0.000000e+00 6.364017e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 108 + CB_Lyso_10 CA_Lyso_14 1 0.000000e+00 1.241786e-05 ; 0.390095 -1.241786e-05 0.000000e+00 6.829777e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 110 + CB_Lyso_10 CB_Lyso_14 1 0.000000e+00 7.669859e-06 ; 0.374742 -7.669859e-06 0.000000e+00 7.365470e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 111 + CB_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.067455e-05 ; 0.385208 -1.067455e-05 0.000000e+00 1.164269e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 112 + CB_Lyso_10 CD_Lyso_14 1 0.000000e+00 1.695652e-05 ; 0.400355 -1.695652e-05 0.000000e+00 1.384382e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 113 + CB_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.371972e-06 ; 0.357594 -4.371972e-06 0.000000e+00 4.971728e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 114 + CB_Lyso_10 CZ_Lyso_14 1 0.000000e+00 4.473252e-06 ; 0.358277 -4.473252e-06 0.000000e+00 7.894562e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 115 + CB_Lyso_10 NH1_Lyso_14 1 0.000000e+00 6.455118e-06 ; 0.369396 -6.455118e-06 0.000000e+00 6.853585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 116 + CB_Lyso_10 NH2_Lyso_14 1 0.000000e+00 6.455118e-06 ; 0.369396 -6.455118e-06 0.000000e+00 6.853585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 117 + CB_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.763925e-05 ; 0.427862 -3.763925e-05 0.000000e+00 4.774530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 123 + CB_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.327177e-05 ; 0.392263 -1.327177e-05 0.000000e+00 3.897182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 124 + CB_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.327177e-05 ; 0.392263 -1.327177e-05 0.000000e+00 3.897182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 125 + CB_Lyso_10 CE_Lyso_16 1 0.000000e+00 1.633962e-05 ; 0.399120 -1.633962e-05 0.000000e+00 2.110557e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 133 + CB_Lyso_10 NZ_Lyso_16 1 0.000000e+00 6.683437e-06 ; 0.370467 -6.683437e-06 0.000000e+00 2.073942e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 82 134 CB_Lyso_10 CG_Lyso_101 1 4.386394e-02 3.694284e-04 ; 0.451063 1.302042e+00 4.091269e-01 1.206400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 784 CB_Lyso_10 OD1_Lyso_101 1 1.928016e-02 8.047363e-05 ; 0.401258 1.154802e+00 2.104565e-01 3.969750e-05 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 82 785 CB_Lyso_10 ND2_Lyso_101 1 2.566134e-02 1.097736e-04 ; 0.402905 1.499688e+00 9.985923e-01 5.584750e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 82 786 @@ -13345,7 +13806,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 CZ_Lyso_145 1 7.242313e-03 1.095810e-05 ; 0.338826 1.196628e+00 9.978396e-01 4.495745e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1143 CB_Lyso_10 NH1_Lyso_145 1 9.365754e-03 2.041134e-05 ; 0.360071 1.074371e+00 8.858802e-01 6.931530e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1144 CB_Lyso_10 NH2_Lyso_145 1 9.365754e-03 2.041134e-05 ; 0.360071 1.074371e+00 8.858802e-01 6.931530e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1145 - CB_Lyso_10 C_Lyso_145 1 0.000000e+00 6.698864e-06 ; 0.370539 -6.698864e-06 7.753075e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1146 CB_Lyso_10 CD_Lyso_148 1 2.259964e-02 2.950374e-04 ; 0.485247 4.327788e-01 8.081130e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 1166 CB_Lyso_10 NE_Lyso_148 1 3.459325e-02 2.528876e-04 ; 0.440544 1.183028e+00 2.390593e-01 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1167 CB_Lyso_10 CZ_Lyso_148 1 4.750689e-02 4.043437e-04 ; 0.451855 1.395412e+00 6.236375e-01 2.499700e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1168 @@ -13353,6 +13813,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 NH2_Lyso_148 1 1.358428e-02 3.126423e-05 ; 0.363358 1.475589e+00 9.567568e-01 1.223420e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1170 CB_Lyso_10 CG1_Lyso_149 1 1.478098e-02 2.054678e-04 ; 0.490351 2.658292e-01 3.803030e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 82 1176 CB_Lyso_10 CG2_Lyso_149 1 1.478098e-02 2.054678e-04 ; 0.490351 2.658292e-01 3.803030e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 82 1177 + CB_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.552199e-05 ; 0.397416 -1.552199e-05 0.000000e+00 1.187790e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 1265 CB_Lyso_10 CD1_Lyso_161 1 3.396176e-03 3.454206e-05 ; 0.465471 8.347800e-02 1.669510e-03 1.030140e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1267 CB_Lyso_10 CD2_Lyso_161 1 3.396176e-03 3.454206e-05 ; 0.465471 8.347800e-02 1.669510e-03 1.030140e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1268 CB_Lyso_10 CE1_Lyso_161 1 4.408933e-02 3.375538e-04 ; 0.443951 1.439674e+00 7.783066e-01 1.170430e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1269 @@ -13362,11 +13823,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_10 O_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.256717e-01 6.264593e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 87 CG_Lyso_10 N_Lyso_11 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.855850e-01 7.967791e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 88 CG_Lyso_10 CA_Lyso_11 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.623077e-03 3.526419e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 89 + CG_Lyso_10 CB_Lyso_11 1 0.000000e+00 4.210723e-06 ; 0.356476 -4.210723e-06 0.000000e+00 4.878180e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 90 CG_Lyso_10 CG_Lyso_11 1 0.000000e+00 1.009062e-04 ; 0.464508 -1.009062e-04 6.990652e-03 2.925408e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 91 + CG_Lyso_10 CD_Lyso_11 1 0.000000e+00 2.875858e-06 ; 0.345327 -2.875858e-06 0.000000e+00 2.896187e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 92 + CG_Lyso_10 C_Lyso_11 1 0.000000e+00 2.014931e-06 ; 0.335239 -2.014931e-06 0.000000e+00 1.121589e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 95 + CG_Lyso_10 O_Lyso_11 1 0.000000e+00 6.779044e-07 ; 0.306147 -6.779044e-07 0.000000e+00 6.437502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 96 + CG_Lyso_10 N_Lyso_12 1 0.000000e+00 1.413992e-06 ; 0.325490 -1.413992e-06 0.000000e+00 4.098813e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 97 + CG_Lyso_10 CA_Lyso_12 1 0.000000e+00 4.961876e-06 ; 0.361385 -4.961876e-06 0.000000e+00 3.643155e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 98 + CG_Lyso_10 C_Lyso_12 1 0.000000e+00 2.997978e-06 ; 0.346526 -2.997978e-06 0.000000e+00 3.938737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 99 + CG_Lyso_10 O_Lyso_12 1 0.000000e+00 4.067591e-07 ; 0.293390 -4.067591e-07 0.000000e+00 9.399257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 100 + CG_Lyso_10 CA_Lyso_13 1 0.000000e+00 1.560475e-05 ; 0.397592 -1.560475e-05 0.000000e+00 5.180695e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 102 + CG_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.701326e-06 ; 0.352666 -3.701326e-06 0.000000e+00 1.142642e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 103 + CG_Lyso_10 CG_Lyso_13 1 0.000000e+00 8.162422e-06 ; 0.376691 -8.162422e-06 0.000000e+00 1.947036e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 104 + CG_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.996104e-06 ; 0.346508 -2.996104e-06 0.000000e+00 1.013992e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 105 + CG_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.996104e-06 ; 0.346508 -2.996104e-06 0.000000e+00 1.013992e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 106 + CG_Lyso_10 O_Lyso_13 1 0.000000e+00 8.879393e-07 ; 0.313111 -8.879393e-07 0.000000e+00 2.334602e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 108 + CG_Lyso_10 CA_Lyso_14 1 0.000000e+00 1.494200e-05 ; 0.396157 -1.494200e-05 0.000000e+00 3.716292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 110 + CG_Lyso_10 CB_Lyso_14 1 0.000000e+00 7.366038e-06 ; 0.373482 -7.366038e-06 0.000000e+00 4.184197e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 111 + CG_Lyso_10 CG_Lyso_14 1 0.000000e+00 2.794867e-06 ; 0.344506 -2.794867e-06 0.000000e+00 7.013665e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 112 + CG_Lyso_10 CD_Lyso_14 1 0.000000e+00 4.003809e-06 ; 0.354982 -4.003809e-06 0.000000e+00 9.719072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 113 + CG_Lyso_10 NE_Lyso_14 1 0.000000e+00 1.703844e-06 ; 0.330587 -1.703844e-06 0.000000e+00 3.367607e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 114 + CG_Lyso_10 CZ_Lyso_14 1 0.000000e+00 1.110662e-06 ; 0.319006 -1.110662e-06 0.000000e+00 5.900550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 115 + CG_Lyso_10 NH1_Lyso_14 1 0.000000e+00 1.338768e-06 ; 0.324010 -1.338768e-06 0.000000e+00 6.489502e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 116 + CG_Lyso_10 NH2_Lyso_14 1 0.000000e+00 1.338768e-06 ; 0.324010 -1.338768e-06 0.000000e+00 6.489502e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 117 + CG_Lyso_10 CG_Lyso_15 1 0.000000e+00 1.504806e-05 ; 0.396391 -1.504806e-05 0.000000e+00 3.919210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 123 + CG_Lyso_10 CD1_Lyso_15 1 0.000000e+00 5.340015e-06 ; 0.363604 -5.340015e-06 0.000000e+00 3.370620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 124 + CG_Lyso_10 CD2_Lyso_15 1 0.000000e+00 5.340015e-06 ; 0.363604 -5.340015e-06 0.000000e+00 3.370620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 125 + CG_Lyso_10 CE_Lyso_16 1 0.000000e+00 6.677920e-06 ; 0.370442 -6.677920e-06 0.000000e+00 2.055545e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 133 + CG_Lyso_10 NZ_Lyso_16 1 0.000000e+00 2.689373e-06 ; 0.343403 -2.689373e-06 0.000000e+00 1.816707e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 83 134 CG_Lyso_10 CG_Lyso_101 1 3.201708e-02 1.741916e-04 ; 0.419380 1.471215e+00 8.781335e-01 2.494025e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 784 CG_Lyso_10 OD1_Lyso_101 1 1.591477e-02 5.240572e-05 ; 0.385712 1.208264e+00 2.679082e-01 1.128100e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 83 785 CG_Lyso_10 ND2_Lyso_101 1 1.039868e-02 1.802215e-05 ; 0.346581 1.499995e+00 9.999766e-01 1.038987e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 83 786 - CG_Lyso_10 C_Lyso_144 1 0.000000e+00 4.629045e-06 ; 0.359300 -4.629045e-06 5.765000e-06 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1135 CG_Lyso_10 N_Lyso_145 1 7.383570e-03 3.403120e-05 ; 0.407945 4.004935e-01 6.985048e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1137 CG_Lyso_10 CA_Lyso_145 1 2.505908e-02 1.060208e-04 ; 0.402165 1.480741e+00 9.167250e-01 2.497675e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1138 CG_Lyso_10 CB_Lyso_145 1 1.825761e-02 5.598266e-05 ; 0.381155 1.488588e+00 9.497806e-01 2.501275e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 83 1139 @@ -13385,25 +13872,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_10 CZ_Lyso_148 1 2.240659e-02 8.417871e-05 ; 0.394280 1.491040e+00 9.603544e-01 9.276900e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1168 CG_Lyso_10 NH1_Lyso_148 1 6.592010e-03 8.060868e-06 ; 0.327010 1.347702e+00 9.599448e-01 2.186615e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1169 CG_Lyso_10 NH2_Lyso_148 1 6.592010e-03 8.060868e-06 ; 0.327010 1.347702e+00 9.599448e-01 2.186615e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1170 - CG_Lyso_10 CB_Lyso_149 1 0.000000e+00 1.733047e-05 ; 0.401083 -1.733047e-05 1.243875e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1175 CG_Lyso_10 CG1_Lyso_149 1 3.259006e-02 2.431504e-04 ; 0.442043 1.092032e+00 1.585210e-01 2.451550e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 83 1176 CG_Lyso_10 CG2_Lyso_149 1 3.259006e-02 2.431504e-04 ; 0.442043 1.092032e+00 1.585210e-01 2.451550e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 83 1177 + CG_Lyso_10 CE2_Lyso_158 1 0.000000e+00 2.620758e-06 ; 0.342664 -2.620758e-06 0.000000e+00 1.213457e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1243 + CG_Lyso_10 CZ2_Lyso_158 1 0.000000e+00 2.648417e-06 ; 0.342964 -2.648417e-06 0.000000e+00 1.304155e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1245 + CG_Lyso_10 CZ3_Lyso_158 1 0.000000e+00 1.676532e-06 ; 0.330142 -1.676532e-06 0.000000e+00 1.611795e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1246 + CG_Lyso_10 CH2_Lyso_158 1 0.000000e+00 2.709660e-06 ; 0.343618 -2.709660e-06 0.000000e+00 1.529835e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1247 + CG_Lyso_10 CA_Lyso_161 1 0.000000e+00 1.318918e-05 ; 0.392059 -1.318918e-05 0.000000e+00 1.229857e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1264 + CG_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.245128e-06 ; 0.322058 -1.245128e-06 0.000000e+00 3.403420e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 83 1265 CG_Lyso_10 CD1_Lyso_161 1 2.240093e-02 1.403457e-04 ; 0.429361 8.938667e-01 2.603930e-01 4.602587e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1267 CG_Lyso_10 CD2_Lyso_161 1 2.240093e-02 1.403457e-04 ; 0.429361 8.938667e-01 2.603930e-01 4.602587e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1268 CG_Lyso_10 CE1_Lyso_161 1 6.668135e-03 9.018780e-06 ; 0.332550 1.232540e+00 9.358568e-01 3.585395e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1269 CG_Lyso_10 CE2_Lyso_161 1 6.668135e-03 9.018780e-06 ; 0.332550 1.232540e+00 9.358568e-01 3.585395e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1270 CG_Lyso_10 CZ_Lyso_161 1 1.264848e-02 2.692689e-05 ; 0.358667 1.485355e+00 9.360217e-01 7.062225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1271 CG_Lyso_10 OH_Lyso_161 1 3.731490e-03 2.342822e-06 ; 0.292624 1.485817e+00 9.379744e-01 4.246975e-04 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 83 1272 + CG_Lyso_10 NZ_Lyso_162 1 0.000000e+00 2.702850e-06 ; 0.343546 -2.702850e-06 0.000000e+00 1.507855e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 83 1281 OD1_Lyso_10 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 84 OD1_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 85 - OD1_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 8.410883e-01 5.177336e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 86 - OD1_Lyso_10 O_Lyso_10 1 0.000000e+00 1.075097e-05 ; 0.385438 -1.075097e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 87 - OD1_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 93 - OD1_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 94 - OD1_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 96 - OD1_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 100 - OD1_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 108 - OD1_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 119 + OD1_Lyso_10 C_Lyso_10 1 0.000000e+00 2.188057e-06 ; 0.337550 -2.188057e-06 0.000000e+00 5.180515e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 86 + OD1_Lyso_10 O_Lyso_10 1 0.000000e+00 1.010079e-05 ; 0.383439 -1.010079e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 87 + OD1_Lyso_10 N_Lyso_11 1 0.000000e+00 1.467871e-06 ; 0.326506 -1.467871e-06 0.000000e+00 1.866704e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 88 + OD1_Lyso_10 CA_Lyso_11 1 0.000000e+00 3.624806e-06 ; 0.352052 -3.624806e-06 0.000000e+00 1.443246e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 89 + OD1_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.254261e-06 ; 0.322255 -1.254261e-06 0.000000e+00 2.079516e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 90 + OD1_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.536615e-06 ; 0.341734 -2.536615e-06 0.000000e+00 1.634402e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 91 + OD1_Lyso_10 CD_Lyso_11 1 0.000000e+00 7.288957e-07 ; 0.308003 -7.288957e-07 0.000000e+00 2.577282e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 92 + OD1_Lyso_10 OE1_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 84 93 + OD1_Lyso_10 OE2_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 84 94 + OD1_Lyso_10 C_Lyso_11 1 0.000000e+00 5.021373e-07 ; 0.298585 -5.021373e-07 0.000000e+00 4.372015e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 95 + OD1_Lyso_10 O_Lyso_11 1 0.000000e+00 9.552024e-06 ; 0.381658 -9.552024e-06 0.000000e+00 1.048398e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 96 + OD1_Lyso_10 N_Lyso_12 1 0.000000e+00 7.337060e-07 ; 0.308172 -7.337060e-07 0.000000e+00 2.540548e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 97 + OD1_Lyso_10 CA_Lyso_12 1 0.000000e+00 2.173282e-06 ; 0.337360 -2.173282e-06 0.000000e+00 2.433183e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 98 + OD1_Lyso_10 C_Lyso_12 1 0.000000e+00 7.651349e-07 ; 0.309251 -7.651349e-07 0.000000e+00 3.672690e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 99 + OD1_Lyso_10 O_Lyso_12 1 0.000000e+00 7.743246e-06 ; 0.375039 -7.743246e-06 0.000000e+00 2.394696e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 100 + OD1_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.809935e-06 ; 0.353517 -3.809935e-06 0.000000e+00 3.443482e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 102 + OD1_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.820895e-06 ; 0.332423 -1.820895e-06 0.000000e+00 5.895212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 103 + OD1_Lyso_10 CG_Lyso_13 1 0.000000e+00 2.690125e-06 ; 0.343411 -2.690125e-06 0.000000e+00 9.869197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 104 + OD1_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 105 + OD1_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 106 + OD1_Lyso_10 O_Lyso_13 1 0.000000e+00 4.360163e-06 ; 0.357513 -4.360163e-06 0.000000e+00 6.508357e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 108 + OD1_Lyso_10 CA_Lyso_14 1 0.000000e+00 3.603698e-06 ; 0.351881 -3.603698e-06 0.000000e+00 2.305202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 110 + OD1_Lyso_10 CB_Lyso_14 1 0.000000e+00 1.788654e-06 ; 0.331928 -1.788654e-06 0.000000e+00 2.704165e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 111 + OD1_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.914491e-06 ; 0.333814 -1.914491e-06 0.000000e+00 4.478850e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 112 + OD1_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.300375e-06 ; 0.338961 -2.300375e-06 0.000000e+00 6.073022e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 113 + OD1_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.247356e-07 ; 0.294449 -4.247356e-07 0.000000e+00 2.652207e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 114 + OD1_Lyso_10 CZ_Lyso_14 1 0.000000e+00 7.785703e-07 ; 0.309700 -7.785703e-07 0.000000e+00 4.188057e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 115 + OD1_Lyso_10 NH1_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 116 + OD1_Lyso_10 NH2_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 117 + OD1_Lyso_10 O_Lyso_14 1 0.000000e+00 2.469127e-06 ; 0.340967 -2.469127e-06 0.000000e+00 1.607685e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 119 + OD1_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.602377e-06 ; 0.351870 -3.602377e-06 0.000000e+00 2.299285e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 123 + OD1_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 124 + OD1_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 125 OD1_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 127 OD1_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 136 OD1_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 144 @@ -13594,7 +14112,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_10 O_Lyso_145 1 1.942681e-02 8.236328e-05 ; 0.402305 1.145538e+00 2.018355e-01 1.156250e-05 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 84 1147 OD1_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1152 OD1_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1161 - OD1_Lyso_10 CA_Lyso_148 1 0.000000e+00 5.768374e-06 ; 0.365949 -5.768374e-06 8.997500e-06 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 84 1163 OD1_Lyso_10 CB_Lyso_148 1 1.835555e-02 6.792819e-05 ; 0.393291 1.240008e+00 3.091914e-01 5.724500e-05 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1164 OD1_Lyso_10 CG_Lyso_148 1 1.915513e-03 6.612422e-06 ; 0.388758 1.387234e-01 2.142447e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1165 OD1_Lyso_10 CD_Lyso_148 1 7.007420e-03 8.321293e-06 ; 0.325416 1.475250e+00 8.942759e-01 2.498425e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1166 @@ -13615,29 +14132,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1224 OD1_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1228 OD1_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1235 + OD1_Lyso_10 CH2_Lyso_158 1 0.000000e+00 9.730463e-08 ; 0.260422 -9.730463e-08 0.000000e+00 1.756365e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1247 OD1_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1249 OD1_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1254 OD1_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1255 OD1_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1257 OD1_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1262 + OD1_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.631652e-07 ; 0.271885 -1.631652e-07 0.000000e+00 1.712087e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1265 OD1_Lyso_10 CD1_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1267 OD1_Lyso_10 CD2_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1268 OD1_Lyso_10 CE1_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1269 OD1_Lyso_10 CE2_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1270 OD1_Lyso_10 CZ_Lyso_161 1 5.633800e-03 5.359766e-06 ; 0.313611 1.480461e+00 9.155658e-01 4.561625e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1271 OD1_Lyso_10 OH_Lyso_161 1 9.623333e-04 1.558440e-07 ; 0.233468 1.485597e+00 9.370440e-01 4.952150e-04 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 84 1272 - OD1_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1274 - OD1_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1283 - OD1_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1284 + OD1_Lyso_10 O_Lyso_161 1 0.000000e+00 3.532358e-07 ; 0.289960 -3.532358e-07 0.000000e+00 2.481385e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 84 1274 + OD1_Lyso_10 O1_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 84 1283 + OD1_Lyso_10 O2_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 84 1284 OD2_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 85 - OD2_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 8.410883e-01 5.177336e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 86 - OD2_Lyso_10 O_Lyso_10 1 0.000000e+00 1.075097e-05 ; 0.385438 -1.075097e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 87 - OD2_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 93 - OD2_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 94 - OD2_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 96 - OD2_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 100 - OD2_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 108 - OD2_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 119 + OD2_Lyso_10 C_Lyso_10 1 0.000000e+00 2.188057e-06 ; 0.337550 -2.188057e-06 0.000000e+00 5.180515e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 86 + OD2_Lyso_10 O_Lyso_10 1 0.000000e+00 1.010079e-05 ; 0.383439 -1.010079e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 87 + OD2_Lyso_10 N_Lyso_11 1 0.000000e+00 1.467871e-06 ; 0.326506 -1.467871e-06 0.000000e+00 1.866704e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 88 + OD2_Lyso_10 CA_Lyso_11 1 0.000000e+00 3.624806e-06 ; 0.352052 -3.624806e-06 0.000000e+00 1.443246e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 89 + OD2_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.254261e-06 ; 0.322255 -1.254261e-06 0.000000e+00 2.079516e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 90 + OD2_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.536615e-06 ; 0.341734 -2.536615e-06 0.000000e+00 1.634402e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 91 + OD2_Lyso_10 CD_Lyso_11 1 0.000000e+00 7.288957e-07 ; 0.308003 -7.288957e-07 0.000000e+00 2.577282e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 92 + OD2_Lyso_10 OE1_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 85 93 + OD2_Lyso_10 OE2_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 85 94 + OD2_Lyso_10 C_Lyso_11 1 0.000000e+00 5.021373e-07 ; 0.298585 -5.021373e-07 0.000000e+00 4.372015e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 95 + OD2_Lyso_10 O_Lyso_11 1 0.000000e+00 9.552024e-06 ; 0.381658 -9.552024e-06 0.000000e+00 1.048398e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 96 + OD2_Lyso_10 N_Lyso_12 1 0.000000e+00 7.337060e-07 ; 0.308172 -7.337060e-07 0.000000e+00 2.540548e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 97 + OD2_Lyso_10 CA_Lyso_12 1 0.000000e+00 2.173282e-06 ; 0.337360 -2.173282e-06 0.000000e+00 2.433183e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 98 + OD2_Lyso_10 C_Lyso_12 1 0.000000e+00 7.651349e-07 ; 0.309251 -7.651349e-07 0.000000e+00 3.672690e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 99 + OD2_Lyso_10 O_Lyso_12 1 0.000000e+00 7.743246e-06 ; 0.375039 -7.743246e-06 0.000000e+00 2.394696e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 100 + OD2_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.809935e-06 ; 0.353517 -3.809935e-06 0.000000e+00 3.443482e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 102 + OD2_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.820895e-06 ; 0.332423 -1.820895e-06 0.000000e+00 5.895212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 103 + OD2_Lyso_10 CG_Lyso_13 1 0.000000e+00 2.690125e-06 ; 0.343411 -2.690125e-06 0.000000e+00 9.869197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 104 + OD2_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 105 + OD2_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 106 + OD2_Lyso_10 O_Lyso_13 1 0.000000e+00 4.360163e-06 ; 0.357513 -4.360163e-06 0.000000e+00 6.508357e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 108 + OD2_Lyso_10 CA_Lyso_14 1 0.000000e+00 3.603698e-06 ; 0.351881 -3.603698e-06 0.000000e+00 2.305202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 110 + OD2_Lyso_10 CB_Lyso_14 1 0.000000e+00 1.788654e-06 ; 0.331928 -1.788654e-06 0.000000e+00 2.704165e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 111 + OD2_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.914491e-06 ; 0.333814 -1.914491e-06 0.000000e+00 4.478850e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 112 + OD2_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.300375e-06 ; 0.338961 -2.300375e-06 0.000000e+00 6.073022e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 113 + OD2_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.247356e-07 ; 0.294449 -4.247356e-07 0.000000e+00 2.652207e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 114 + OD2_Lyso_10 CZ_Lyso_14 1 0.000000e+00 7.785703e-07 ; 0.309700 -7.785703e-07 0.000000e+00 4.188057e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 115 + OD2_Lyso_10 NH1_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 116 + OD2_Lyso_10 NH2_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 117 + OD2_Lyso_10 O_Lyso_14 1 0.000000e+00 2.469127e-06 ; 0.340967 -2.469127e-06 0.000000e+00 1.607685e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 119 + OD2_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.602377e-06 ; 0.351870 -3.602377e-06 0.000000e+00 2.299285e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 123 + OD2_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 124 + OD2_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 125 OD2_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 127 OD2_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 136 OD2_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 144 @@ -13828,7 +14372,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_10 O_Lyso_145 1 1.942681e-02 8.236328e-05 ; 0.402305 1.145538e+00 2.018355e-01 1.156250e-05 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 85 1147 OD2_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1152 OD2_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1161 - OD2_Lyso_10 CA_Lyso_148 1 0.000000e+00 5.768374e-06 ; 0.365949 -5.768374e-06 8.997500e-06 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 85 1163 OD2_Lyso_10 CB_Lyso_148 1 1.835555e-02 6.792819e-05 ; 0.393291 1.240008e+00 3.091914e-01 5.724500e-05 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1164 OD2_Lyso_10 CG_Lyso_148 1 1.915513e-03 6.612422e-06 ; 0.388758 1.387234e-01 2.142447e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1165 OD2_Lyso_10 CD_Lyso_148 1 7.007420e-03 8.321293e-06 ; 0.325416 1.475250e+00 8.942759e-01 2.498425e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1166 @@ -13849,20 +14392,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1224 OD2_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1228 OD2_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1235 + OD2_Lyso_10 CH2_Lyso_158 1 0.000000e+00 9.730463e-08 ; 0.260422 -9.730463e-08 0.000000e+00 1.756365e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1247 OD2_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1249 OD2_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1254 OD2_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1255 OD2_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1257 OD2_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1262 + OD2_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.631652e-07 ; 0.271885 -1.631652e-07 0.000000e+00 1.712087e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1265 OD2_Lyso_10 CD1_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1267 OD2_Lyso_10 CD2_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1268 OD2_Lyso_10 CE1_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1269 OD2_Lyso_10 CE2_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1270 OD2_Lyso_10 CZ_Lyso_161 1 5.633800e-03 5.359766e-06 ; 0.313611 1.480461e+00 9.155658e-01 4.561625e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1271 OD2_Lyso_10 OH_Lyso_161 1 9.623333e-04 1.558440e-07 ; 0.233468 1.485597e+00 9.370440e-01 4.952150e-04 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 85 1272 - OD2_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1274 - OD2_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1283 - OD2_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1284 + OD2_Lyso_10 O_Lyso_161 1 0.000000e+00 3.532358e-07 ; 0.289960 -3.532358e-07 0.000000e+00 2.481385e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 85 1274 + OD2_Lyso_10 O1_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 85 1283 + OD2_Lyso_10 O2_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 85 1284 C_Lyso_10 CG_Lyso_11 1 0.000000e+00 3.702951e-06 ; 0.352679 -3.702951e-06 1.000000e+00 9.996022e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 91 C_Lyso_10 CD_Lyso_11 1 8.149346e-04 1.913384e-06 ; 0.364569 8.677278e-02 7.482613e-01 1.408950e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 86 92 C_Lyso_10 OE1_Lyso_11 1 1.024610e-03 1.976442e-06 ; 0.352821 1.327924e-01 2.186301e-01 1.698116e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 86 93 @@ -13870,7 +14415,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_10 O_Lyso_11 1 0.000000e+00 1.100322e-05 ; 0.386183 -1.100322e-05 7.203281e-01 8.831213e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 96 C_Lyso_10 N_Lyso_12 1 0.000000e+00 5.623162e-06 ; 0.365173 -5.623162e-06 9.905792e-01 9.321058e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 86 97 C_Lyso_10 CA_Lyso_12 1 0.000000e+00 1.472361e-05 ; 0.395671 -1.472361e-05 5.730206e-01 5.056290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 98 - C_Lyso_10 ND2_Lyso_144 1 0.000000e+00 3.543864e-06 ; 0.351390 -3.543864e-06 9.708500e-05 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 86 1134 + C_Lyso_10 C_Lyso_12 1 0.000000e+00 1.270523e-06 ; 0.322601 -1.270523e-06 0.000000e+00 2.357385e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 86 99 + C_Lyso_10 O_Lyso_12 1 0.000000e+00 5.442003e-07 ; 0.300594 -5.442003e-07 0.000000e+00 4.121812e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 100 + C_Lyso_10 N_Lyso_13 1 0.000000e+00 6.532294e-07 ; 0.305203 -6.532294e-07 0.000000e+00 1.112326e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 86 101 + C_Lyso_10 CA_Lyso_13 1 0.000000e+00 6.039533e-06 ; 0.367353 -6.039533e-06 0.000000e+00 1.616003e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 86 102 + C_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.329994e-06 ; 0.349572 -3.329994e-06 0.000000e+00 1.790458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 103 + C_Lyso_10 CG_Lyso_13 1 0.000000e+00 8.145523e-06 ; 0.376626 -8.145523e-06 0.000000e+00 2.690990e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 86 104 + C_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.497860e-06 ; 0.341296 -2.497860e-06 0.000000e+00 1.263585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 86 105 + C_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.497860e-06 ; 0.341296 -2.497860e-06 0.000000e+00 1.263585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 86 106 + C_Lyso_10 O_Lyso_13 1 0.000000e+00 8.629169e-07 ; 0.312366 -8.629169e-07 0.000000e+00 1.915297e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 108 + C_Lyso_10 CG_Lyso_14 1 0.000000e+00 6.340481e-06 ; 0.368845 -6.340481e-06 0.000000e+00 1.450622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 112 + C_Lyso_10 CD_Lyso_14 1 0.000000e+00 6.401090e-06 ; 0.369137 -6.401090e-06 0.000000e+00 1.544340e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 113 C_Lyso_10 CA_Lyso_145 1 2.052562e-02 2.919966e-04 ; 0.492244 3.607071e-01 5.836590e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 86 1138 C_Lyso_10 CB_Lyso_145 1 2.910632e-02 2.396126e-04 ; 0.449352 8.839037e-01 6.194472e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 86 1139 C_Lyso_10 CG_Lyso_145 1 3.198733e-02 2.681116e-04 ; 0.450702 9.540708e-01 8.503203e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 86 1140 @@ -13891,8 +14446,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_11 1 0.000000e+00 2.567435e-05 ; 0.414437 -2.567435e-05 9.798001e-01 8.533204e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 96 O_Lyso_10 N_Lyso_12 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.834147e-01 5.764468e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 87 97 O_Lyso_10 CA_Lyso_12 1 0.000000e+00 3.008369e-05 ; 0.419947 -3.008369e-05 9.767905e-03 2.908657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 98 - O_Lyso_10 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 100 - O_Lyso_10 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 108 + O_Lyso_10 C_Lyso_12 1 0.000000e+00 4.481560e-07 ; 0.295769 -4.481560e-07 0.000000e+00 2.756964e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 99 + O_Lyso_10 O_Lyso_12 1 0.000000e+00 9.223297e-06 ; 0.380546 -9.223297e-06 0.000000e+00 1.201322e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 100 + O_Lyso_10 N_Lyso_13 1 0.000000e+00 4.599332e-07 ; 0.296409 -4.599332e-07 0.000000e+00 1.638552e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 87 101 + O_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.004538e-06 ; 0.346589 -3.004538e-06 0.000000e+00 2.192142e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 87 102 + O_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.253666e-06 ; 0.348897 -3.253666e-06 0.000000e+00 2.278258e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 103 + O_Lyso_10 CG_Lyso_13 1 0.000000e+00 6.587928e-06 ; 0.370023 -6.587928e-06 0.000000e+00 2.770410e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 87 104 + O_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.789470e-06 ; 0.344450 -2.789470e-06 0.000000e+00 1.529484e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 87 105 + O_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.789470e-06 ; 0.344450 -2.789470e-06 0.000000e+00 1.529484e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 87 106 + O_Lyso_10 C_Lyso_13 1 0.000000e+00 8.916576e-07 ; 0.313220 -8.916576e-07 0.000000e+00 2.404302e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 107 + O_Lyso_10 O_Lyso_13 1 0.000000e+00 6.370969e-06 ; 0.368992 -6.370969e-06 0.000000e+00 1.613422e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 108 + O_Lyso_10 CG_Lyso_14 1 0.000000e+00 2.182976e-06 ; 0.337485 -2.182976e-06 0.000000e+00 2.480230e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 112 + O_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.156225e-06 ; 0.337138 -2.156225e-06 0.000000e+00 2.273960e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 113 + O_Lyso_10 CZ_Lyso_14 1 0.000000e+00 8.345299e-07 ; 0.311497 -8.345299e-07 0.000000e+00 1.530025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 115 O_Lyso_10 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 119 O_Lyso_10 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 127 O_Lyso_10 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 136 @@ -14066,7 +14632,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1121 O_Lyso_10 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1128 O_Lyso_10 OD1_Lyso_144 1 4.075398e-03 1.482130e-05 ; 0.392150 2.801520e-01 4.057072e-03 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 87 1133 - O_Lyso_10 ND2_Lyso_144 1 0.000000e+00 8.961636e-07 ; 0.313352 -8.961636e-07 6.475000e-04 0.000000e+00 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 87 1134 O_Lyso_10 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1136 O_Lyso_10 CA_Lyso_145 1 9.076522e-03 6.827425e-05 ; 0.442646 3.016629e-01 4.470847e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 87 1138 O_Lyso_10 CB_Lyso_145 1 1.159618e-02 4.018040e-05 ; 0.389000 8.366732e-01 5.004932e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 87 1139 @@ -14079,7 +14644,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1147 O_Lyso_10 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1152 O_Lyso_10 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1161 - O_Lyso_10 CZ_Lyso_148 1 0.000000e+00 9.153005e-07 ; 0.313904 -9.153005e-07 5.554700e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 87 1168 O_Lyso_10 NH1_Lyso_148 1 7.861653e-03 1.516581e-05 ; 0.352824 1.018831e+00 1.139095e-01 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 87 1169 O_Lyso_10 NH2_Lyso_148 1 7.861653e-03 1.516581e-05 ; 0.352824 1.018831e+00 1.139095e-01 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 87 1170 O_Lyso_10 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1172 @@ -14105,11 +14669,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_11 OE2_Lyso_11 1 6.219098e-04 8.962832e-07 ; 0.336088 1.078821e-01 2.845010e-01 3.568747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 88 94 N_Lyso_11 CA_Lyso_12 1 0.000000e+00 2.705546e-06 ; 0.343575 -2.705546e-06 9.979047e-01 9.669043e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 98 N_Lyso_11 C_Lyso_12 1 0.000000e+00 7.794887e-07 ; 0.309731 -7.794887e-07 1.649427e-03 3.379963e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 88 99 - N_Lyso_11 O_Lyso_12 1 0.000000e+00 3.215380e-07 ; 0.287697 -3.215380e-07 8.252525e-04 3.203509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 88 100 - N_Lyso_11 CG1_Lyso_29 1 0.000000e+00 6.807324e-06 ; 0.371035 -6.807324e-06 5.475000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 240 - N_Lyso_11 CD_Lyso_29 1 0.000000e+00 2.751218e-06 ; 0.344054 -2.751218e-06 1.412667e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 242 + N_Lyso_11 O_Lyso_12 1 0.000000e+00 2.806543e-07 ; 0.284455 -2.806543e-07 8.252525e-04 3.203509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 88 100 + N_Lyso_11 N_Lyso_13 1 0.000000e+00 3.935004e-07 ; 0.292581 -3.935004e-07 0.000000e+00 1.618881e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 88 101 + N_Lyso_11 CA_Lyso_13 1 0.000000e+00 2.682073e-06 ; 0.343325 -2.682073e-06 0.000000e+00 9.661477e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 88 102 + N_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.185514e-06 ; 0.320744 -1.185514e-06 0.000000e+00 6.989827e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 103 + N_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.872375e-06 ; 0.353996 -3.872375e-06 0.000000e+00 1.683665e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 88 104 + N_Lyso_11 CD1_Lyso_13 1 0.000000e+00 2.957854e-06 ; 0.346137 -2.957854e-06 0.000000e+00 2.405865e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 105 + N_Lyso_11 CD2_Lyso_13 1 0.000000e+00 2.957854e-06 ; 0.346137 -2.957854e-06 0.000000e+00 2.405865e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 106 N_Lyso_11 CD_Lyso_145 1 1.326689e-02 8.928722e-05 ; 0.434514 4.928209e-01 1.059737e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 88 1141 - N_Lyso_11 NE_Lyso_145 1 0.000000e+00 1.138111e-06 ; 0.319655 -1.138111e-06 1.499050e-04 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1142 N_Lyso_11 CZ_Lyso_145 1 9.282955e-03 3.957628e-05 ; 0.402678 5.443491e-01 1.337306e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 88 1143 N_Lyso_11 NH1_Lyso_145 1 8.465596e-03 2.536536e-05 ; 0.379691 7.063405e-01 2.778763e-02 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1144 N_Lyso_11 NH2_Lyso_145 1 8.465596e-03 2.536536e-05 ; 0.379691 7.063405e-01 2.778763e-02 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1145 @@ -14119,13 +14686,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_11 O_Lyso_12 1 0.000000e+00 3.886816e-06 ; 0.354106 -3.886816e-06 9.934013e-01 6.625088e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 100 CA_Lyso_11 N_Lyso_13 1 0.000000e+00 1.167171e-04 ; 0.470177 -1.167171e-04 2.331984e-02 3.583751e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 101 CA_Lyso_11 CA_Lyso_13 1 0.000000e+00 8.326272e-04 ; 0.553823 -8.326272e-04 2.781398e-02 3.572412e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 102 - CA_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.569601e-05 ; 0.414466 -2.569601e-05 1.993300e-04 1.473250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 112 + CA_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.697109e-05 ; 0.416142 -2.697109e-05 0.000000e+00 1.929481e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 103 + CA_Lyso_11 CG_Lyso_13 1 0.000000e+00 6.178259e-05 ; 0.445901 -6.178259e-05 0.000000e+00 1.696394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 104 + CA_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.709467e-05 ; 0.400625 -1.709467e-05 0.000000e+00 4.327772e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 105 + CA_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.709467e-05 ; 0.400625 -1.709467e-05 0.000000e+00 4.327772e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 106 + CA_Lyso_11 C_Lyso_13 1 0.000000e+00 7.022422e-06 ; 0.371998 -7.022422e-06 0.000000e+00 3.184928e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 107 + CA_Lyso_11 O_Lyso_13 1 0.000000e+00 2.653220e-06 ; 0.343016 -2.653220e-06 0.000000e+00 4.084000e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 108 + CA_Lyso_11 N_Lyso_14 1 0.000000e+00 8.761349e-06 ; 0.378920 -8.761349e-06 0.000000e+00 4.014482e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 109 + CA_Lyso_11 CA_Lyso_14 1 0.000000e+00 2.663873e-05 ; 0.415712 -2.663873e-05 0.000000e+00 1.182693e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 110 + CA_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.310817e-05 ; 0.391858 -1.310817e-05 0.000000e+00 9.062827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 111 + CA_Lyso_11 CG_Lyso_14 1 0.000000e+00 1.607750e-05 ; 0.398582 -1.607750e-05 1.993300e-04 1.473250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 112 CA_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.365054e-05 ; 0.393184 -1.365054e-05 2.005195e-03 1.171086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 113 CA_Lyso_11 NE_Lyso_14 1 0.000000e+00 9.563472e-05 ; 0.462436 -9.563472e-05 6.183777e-03 3.723780e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 114 CA_Lyso_11 CZ_Lyso_14 1 6.420097e-03 6.520279e-05 ; 0.465358 1.580363e-01 1.246022e-01 5.954160e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 115 CA_Lyso_11 NH1_Lyso_14 1 3.567982e-03 1.601702e-05 ; 0.406156 1.987026e-01 2.336385e-01 5.104955e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 116 CA_Lyso_11 NH2_Lyso_14 1 3.567982e-03 1.601702e-05 ; 0.406156 1.987026e-01 2.336385e-01 5.104955e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 117 - CA_Lyso_11 CZ_Lyso_18 1 0.000000e+00 1.524940e-05 ; 0.396830 -1.524940e-05 4.788825e-04 1.544025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 153 + CA_Lyso_11 O_Lyso_14 1 0.000000e+00 4.241934e-06 ; 0.356695 -4.241934e-06 0.000000e+00 1.656267e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 119 + CA_Lyso_11 CB_Lyso_15 1 0.000000e+00 3.287535e-05 ; 0.423064 -3.287535e-05 0.000000e+00 1.792472e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 122 + CA_Lyso_11 CG_Lyso_15 1 0.000000e+00 2.463620e-05 ; 0.413014 -2.463620e-05 0.000000e+00 7.117817e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 123 + CA_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.051841e-05 ; 0.384736 -1.051841e-05 0.000000e+00 5.860605e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 124 + CA_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.051841e-05 ; 0.384736 -1.051841e-05 0.000000e+00 5.860605e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 125 + CA_Lyso_11 CD_Lyso_16 1 0.000000e+00 3.201237e-05 ; 0.422127 -3.201237e-05 0.000000e+00 1.500990e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 132 + CA_Lyso_11 CE_Lyso_16 1 0.000000e+00 3.465407e-05 ; 0.424926 -3.465407e-05 0.000000e+00 2.584135e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 133 + CA_Lyso_11 NZ_Lyso_16 1 0.000000e+00 1.393101e-05 ; 0.393851 -1.393101e-05 0.000000e+00 2.246097e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 89 134 CA_Lyso_11 OH_Lyso_18 1 4.349880e-03 3.408961e-05 ; 0.445681 1.387627e-01 2.080967e-02 4.208475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 89 154 CA_Lyso_11 CA_Lyso_29 1 1.496995e-02 2.313093e-04 ; 0.499071 2.422074e-01 1.523176e-01 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 238 CA_Lyso_11 CB_Lyso_29 1 2.917876e-02 7.531006e-04 ; 0.543623 2.826316e-01 3.315690e-01 7.046250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 239 @@ -14135,9 +14718,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_11 C_Lyso_29 1 8.321150e-03 8.444592e-05 ; 0.465299 2.049878e-01 7.442291e-02 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 243 CA_Lyso_11 N_Lyso_30 1 6.282363e-03 4.904916e-05 ; 0.445401 2.011659e-01 6.914608e-02 2.499000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 245 CA_Lyso_11 CA_Lyso_30 1 1.000233e-02 1.161166e-04 ; 0.475845 2.154011e-01 9.093479e-02 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 246 - CA_Lyso_11 C_Lyso_30 1 0.000000e+00 2.453629e-05 ; 0.412874 -2.453629e-05 4.555000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 247 - CA_Lyso_11 CB_Lyso_145 1 0.000000e+00 5.343031e-05 ; 0.440537 -5.343031e-05 1.149500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1139 - CA_Lyso_11 CG_Lyso_145 1 0.000000e+00 4.494444e-05 ; 0.434233 -4.494444e-05 6.998500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1140 CA_Lyso_11 CD_Lyso_145 1 7.203487e-02 1.361999e-03 ; 0.516146 9.524644e-01 8.441757e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1141 CA_Lyso_11 NE_Lyso_145 1 1.471838e-02 1.570567e-04 ; 0.469209 3.448287e-01 5.432830e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 89 1142 CA_Lyso_11 CZ_Lyso_145 1 4.185469e-02 4.347335e-04 ; 0.467104 1.007407e+00 1.081835e-01 2.652500e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 89 1143 @@ -14146,16 +14726,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.173143e-05 ; 0.388251 -1.173143e-05 9.999862e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 98 CB_Lyso_11 C_Lyso_12 1 0.000000e+00 4.287310e-06 ; 0.357011 -4.287310e-06 9.260661e-01 4.767234e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 99 CB_Lyso_11 O_Lyso_12 1 0.000000e+00 1.039773e-06 ; 0.317257 -1.039773e-06 8.434794e-01 2.868012e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 100 - CB_Lyso_11 N_Lyso_13 1 0.000000e+00 3.937979e-06 ; 0.354492 -3.937979e-06 7.670100e-04 1.566415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 101 + CB_Lyso_11 N_Lyso_13 1 0.000000e+00 3.583708e-06 ; 0.351718 -3.583708e-06 7.670100e-04 1.566415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 101 CB_Lyso_11 CA_Lyso_13 1 0.000000e+00 4.824163e-04 ; 0.529198 -4.824163e-04 7.892190e-03 1.595398e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 102 + CB_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.372474e-05 ; 0.393362 -1.372474e-05 0.000000e+00 9.522510e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 103 + CB_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.514465e-05 ; 0.425424 -3.514465e-05 0.000000e+00 8.913783e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 104 + CB_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.019289e-05 ; 0.383729 -1.019289e-05 0.000000e+00 3.632641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 105 + CB_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.019289e-05 ; 0.383729 -1.019289e-05 0.000000e+00 3.632641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 106 + CB_Lyso_11 C_Lyso_13 1 0.000000e+00 3.605562e-06 ; 0.351896 -3.605562e-06 0.000000e+00 2.924279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 107 + CB_Lyso_11 O_Lyso_13 1 0.000000e+00 2.496186e-06 ; 0.341277 -2.496186e-06 0.000000e+00 4.218600e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 108 + CB_Lyso_11 N_Lyso_14 1 0.000000e+00 4.234016e-06 ; 0.356639 -4.234016e-06 0.000000e+00 3.889340e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 109 + CB_Lyso_11 CA_Lyso_14 1 0.000000e+00 1.496703e-05 ; 0.396212 -1.496703e-05 0.000000e+00 1.369320e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 110 + CB_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.130689e-05 ; 0.387060 -1.130689e-05 0.000000e+00 9.252975e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 111 + CB_Lyso_11 CG_Lyso_14 1 0.000000e+00 1.007679e-05 ; 0.383363 -1.007679e-05 0.000000e+00 1.348880e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 112 CB_Lyso_11 CD_Lyso_14 1 0.000000e+00 8.724770e-06 ; 0.378788 -8.724770e-06 1.609102e-03 1.167237e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 113 CB_Lyso_11 NE_Lyso_14 1 0.000000e+00 3.762603e-06 ; 0.353149 -3.762603e-06 2.961927e-03 3.455015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 114 CB_Lyso_11 CZ_Lyso_14 1 3.551809e-03 2.294838e-05 ; 0.431569 1.374318e-01 9.179732e-02 6.521033e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 115 CB_Lyso_11 NH1_Lyso_14 1 1.007298e-03 1.929544e-06 ; 0.352411 1.314622e-01 1.170466e-01 9.326805e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 116 CB_Lyso_11 NH2_Lyso_14 1 1.007298e-03 1.929544e-06 ; 0.352411 1.314622e-01 1.170466e-01 9.326805e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 117 - CB_Lyso_11 CZ_Lyso_18 1 0.000000e+00 8.635236e-06 ; 0.378462 -8.635236e-06 1.337500e-04 2.660625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 153 + CB_Lyso_11 O_Lyso_14 1 0.000000e+00 2.055973e-06 ; 0.335803 -2.055973e-06 0.000000e+00 1.642337e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 119 + CB_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.213779e-05 ; 0.389354 -1.213779e-05 0.000000e+00 6.215025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 123 + CB_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.376641e-05 ; 0.393461 -1.376641e-05 0.000000e+00 5.161245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 124 + CB_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.376641e-05 ; 0.393461 -1.376641e-05 0.000000e+00 5.161245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 125 + CB_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.622818e-05 ; 0.398892 -1.622818e-05 0.000000e+00 2.013208e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 133 + CB_Lyso_11 NZ_Lyso_16 1 0.000000e+00 6.694222e-06 ; 0.370517 -6.694222e-06 0.000000e+00 2.097187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 90 134 CB_Lyso_11 OH_Lyso_18 1 3.637686e-03 1.808104e-05 ; 0.413111 1.829646e-01 4.871461e-02 3.153275e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 90 154 - CB_Lyso_11 C_Lyso_28 1 0.000000e+00 6.394168e-06 ; 0.369104 -6.394168e-06 1.354007e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 235 CB_Lyso_11 CA_Lyso_29 1 6.024722e-03 2.944937e-05 ; 0.411961 3.081329e-01 5.416110e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 238 CB_Lyso_11 CB_Lyso_29 1 1.076367e-02 9.055866e-05 ; 0.450985 3.198383e-01 6.784365e-01 5.854750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 239 CB_Lyso_11 CG1_Lyso_29 1 7.209540e-03 4.651769e-05 ; 0.431471 2.793424e-01 3.112336e-01 1.679000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 240 @@ -14166,9 +14760,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_11 N_Lyso_30 1 1.299309e-03 1.860863e-06 ; 0.335738 2.268039e-01 1.132462e-01 2.501250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 245 CB_Lyso_11 CA_Lyso_30 1 2.098920e-03 4.818740e-06 ; 0.363209 2.285590e-01 1.171361e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 246 CB_Lyso_11 C_Lyso_30 1 4.376739e-03 4.166422e-05 ; 0.460365 1.149418e-01 1.315816e-02 3.692500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 247 - CB_Lyso_11 O_Lyso_30 1 0.000000e+00 3.703332e-06 ; 0.352682 -3.703332e-06 6.020000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 248 - CB_Lyso_11 CE1_Lyso_67 1 0.000000e+00 7.435222e-06 ; 0.373773 -7.435222e-06 4.619675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 525 - CB_Lyso_11 CE2_Lyso_67 1 0.000000e+00 7.435222e-06 ; 0.373773 -7.435222e-06 4.619675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 526 CB_Lyso_11 CE1_Lyso_104 1 3.275703e-03 2.168107e-05 ; 0.433307 1.237282e-01 2.002205e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 810 CB_Lyso_11 CE2_Lyso_104 1 3.275703e-03 2.168107e-05 ; 0.433307 1.237282e-01 2.002205e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 811 CB_Lyso_11 CZ_Lyso_104 1 3.709958e-03 3.156560e-05 ; 0.451829 1.090094e-01 1.873480e-03 2.201075e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 812 @@ -14182,11 +14773,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 CA_Lyso_12 1 0.000000e+00 3.925766e-05 ; 0.429365 -3.925766e-05 2.235604e-01 5.509518e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 98 CG_Lyso_11 C_Lyso_12 1 0.000000e+00 2.371702e-05 ; 0.411707 -2.371702e-05 1.040091e-01 2.021869e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 99 CG_Lyso_11 O_Lyso_12 1 0.000000e+00 1.528691e-05 ; 0.396911 -1.528691e-05 1.224485e-01 1.670898e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 100 - CG_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.305352e-05 ; 0.391721 -1.305352e-05 7.847575e-04 1.516305e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 113 - CG_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.367409e-06 ; 0.357563 -4.367409e-06 1.332558e-03 4.560760e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 114 + CG_Lyso_11 N_Lyso_13 1 0.000000e+00 4.400501e-06 ; 0.357788 -4.400501e-06 0.000000e+00 5.259521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 101 + CG_Lyso_11 CA_Lyso_13 1 0.000000e+00 3.188136e-05 ; 0.421983 -3.188136e-05 0.000000e+00 8.279942e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 102 + CG_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.871632e-05 ; 0.403662 -1.871632e-05 0.000000e+00 5.573907e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 103 + CG_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.425202e-05 ; 0.424513 -3.425202e-05 0.000000e+00 6.858638e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 104 + CG_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.125200e-05 ; 0.386903 -1.125200e-05 0.000000e+00 1.892637e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 105 + CG_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.125200e-05 ; 0.386903 -1.125200e-05 0.000000e+00 1.892637e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 106 + CG_Lyso_11 C_Lyso_13 1 0.000000e+00 3.932949e-06 ; 0.354454 -3.932949e-06 0.000000e+00 2.173058e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 107 + CG_Lyso_11 O_Lyso_13 1 0.000000e+00 3.154284e-06 ; 0.347997 -3.154284e-06 0.000000e+00 2.787491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 108 + CG_Lyso_11 N_Lyso_14 1 0.000000e+00 4.085703e-06 ; 0.355581 -4.085703e-06 0.000000e+00 2.987035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 109 + CG_Lyso_11 CA_Lyso_14 1 0.000000e+00 1.766471e-05 ; 0.401722 -1.766471e-05 0.000000e+00 1.327129e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 110 + CG_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.090507e-05 ; 0.385895 -1.090507e-05 0.000000e+00 1.016744e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 111 + CG_Lyso_11 CG_Lyso_14 1 0.000000e+00 9.940626e-06 ; 0.382929 -9.940626e-06 0.000000e+00 1.558430e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 112 + CG_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.161962e-05 ; 0.387941 -1.161962e-05 7.847575e-04 1.516305e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 113 + CG_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.323494e-06 ; 0.357262 -4.323494e-06 1.332558e-03 4.560760e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 114 CG_Lyso_11 CZ_Lyso_14 1 2.659209e-03 1.594151e-05 ; 0.426216 1.108959e-01 6.698090e-02 7.928610e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 115 CG_Lyso_11 NH1_Lyso_14 1 6.225983e-04 9.591329e-07 ; 0.339843 1.010362e-01 8.123952e-02 1.162547e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 116 CG_Lyso_11 NH2_Lyso_14 1 6.225983e-04 9.591329e-07 ; 0.339843 1.010362e-01 8.123952e-02 1.162547e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 117 + CG_Lyso_11 O_Lyso_14 1 0.000000e+00 2.026027e-06 ; 0.335393 -2.026027e-06 0.000000e+00 1.490213e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 119 + CG_Lyso_11 CB_Lyso_15 1 0.000000e+00 1.603278e-05 ; 0.398490 -1.603278e-05 0.000000e+00 1.853220e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 122 + CG_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.452566e-05 ; 0.395225 -1.452566e-05 0.000000e+00 7.882525e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 123 + CG_Lyso_11 CD1_Lyso_15 1 0.000000e+00 9.234485e-06 ; 0.380584 -9.234485e-06 0.000000e+00 6.794595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 124 + CG_Lyso_11 CD2_Lyso_15 1 0.000000e+00 9.234485e-06 ; 0.380584 -9.234485e-06 0.000000e+00 6.794595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 125 + CG_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.587128e-05 ; 0.398154 -1.587128e-05 0.000000e+00 1.730635e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 132 + CG_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.723945e-05 ; 0.400907 -1.723945e-05 0.000000e+00 3.090305e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 133 + CG_Lyso_11 NZ_Lyso_16 1 0.000000e+00 6.976481e-06 ; 0.371795 -6.976481e-06 0.000000e+00 2.807472e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 91 134 CG_Lyso_11 OH_Lyso_18 1 2.678846e-03 1.644264e-05 ; 0.427895 1.091099e-01 1.176136e-02 5.081025e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 91 154 CG_Lyso_11 CA_Lyso_29 1 1.005024e-02 8.884143e-05 ; 0.454716 2.842349e-01 3.419576e-01 4.564250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 238 CG_Lyso_11 CB_Lyso_29 1 1.459693e-02 1.765210e-04 ; 0.479096 3.017634e-01 4.791347e-01 9.999250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 239 @@ -14198,8 +14809,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 N_Lyso_30 1 2.140976e-03 4.925647e-06 ; 0.363336 2.326486e-01 1.267265e-01 2.501750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 245 CG_Lyso_11 CA_Lyso_30 1 2.005373e-03 4.188496e-06 ; 0.357528 2.400337e-01 1.460780e-01 5.002250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 246 CG_Lyso_11 C_Lyso_30 1 6.158177e-03 5.202877e-05 ; 0.451300 1.822220e-01 4.802348e-02 2.487750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 247 - CG_Lyso_11 O_Lyso_30 1 0.000000e+00 2.050306e-06 ; 0.335726 -2.050306e-06 1.287612e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 248 - CG_Lyso_11 CA_Lyso_104 1 0.000000e+00 4.283188e-05 ; 0.432495 -4.283188e-05 1.097250e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 91 805 CG_Lyso_11 CB_Lyso_104 1 8.705553e-03 1.187227e-04 ; 0.488791 1.595875e-01 2.354067e-03 3.246150e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 806 CG_Lyso_11 CG_Lyso_104 1 9.518824e-03 9.788135e-05 ; 0.466322 2.314230e-01 3.255882e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 807 CG_Lyso_11 CD1_Lyso_104 1 4.505004e-03 1.650734e-05 ; 0.392642 3.073641e-01 4.587417e-03 3.362350e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 808 @@ -14207,7 +14816,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 CE1_Lyso_104 1 8.122982e-03 1.669134e-05 ; 0.356557 9.882794e-01 1.153774e-01 1.331607e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 810 CG_Lyso_11 CE2_Lyso_104 1 8.122982e-03 1.669134e-05 ; 0.356557 9.882794e-01 1.153774e-01 1.331607e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 811 CG_Lyso_11 CZ_Lyso_104 1 1.636857e-02 7.900410e-05 ; 0.411093 8.478361e-01 6.654158e-02 1.447835e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 812 - CG_Lyso_11 CG_Lyso_105 1 0.000000e+00 2.058354e-05 ; 0.406874 -2.058354e-05 1.199125e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 818 CG_Lyso_11 CG_Lyso_145 1 2.733446e-02 3.970416e-04 ; 0.493955 4.704625e-01 9.579865e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 1140 CG_Lyso_11 CD_Lyso_145 1 3.752062e-02 2.859889e-04 ; 0.443622 1.230640e+00 2.963862e-01 7.375000e-07 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 1141 CG_Lyso_11 NE_Lyso_145 1 2.091214e-02 1.017385e-04 ; 0.411637 1.074611e+00 1.465311e-01 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 91 1142 @@ -14218,42 +14826,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_11 O_Lyso_11 1 0.000000e+00 2.914234e-07 ; 0.285349 -2.914234e-07 3.044886e-01 1.245317e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 96 CD_Lyso_11 N_Lyso_12 1 0.000000e+00 1.197468e-05 ; 0.388916 -1.197468e-05 5.554334e-02 1.134369e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 97 CD_Lyso_11 CA_Lyso_12 1 0.000000e+00 4.878004e-05 ; 0.437207 -4.878004e-05 5.569945e-03 2.419163e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 98 - CD_Lyso_11 O_Lyso_12 1 0.000000e+00 8.241166e-07 ; 0.311171 -8.241166e-07 1.000075e-04 3.045308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 100 - CD_Lyso_11 NE_Lyso_14 1 0.000000e+00 2.611287e-06 ; 0.342561 -2.611287e-06 3.691000e-05 4.420485e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 114 + CD_Lyso_11 C_Lyso_12 1 0.000000e+00 3.021882e-06 ; 0.346755 -3.021882e-06 0.000000e+00 4.183057e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 99 + CD_Lyso_11 O_Lyso_12 1 0.000000e+00 4.869225e-07 ; 0.297821 -4.869225e-07 1.000075e-04 3.045308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 100 + CD_Lyso_11 N_Lyso_13 1 0.000000e+00 1.792785e-06 ; 0.331992 -1.792785e-06 0.000000e+00 4.953222e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 101 + CD_Lyso_11 CA_Lyso_13 1 0.000000e+00 7.279315e-06 ; 0.373113 -7.279315e-06 0.000000e+00 2.015704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 102 + CD_Lyso_11 CB_Lyso_13 1 0.000000e+00 5.028356e-06 ; 0.361786 -5.028356e-06 0.000000e+00 2.536851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 103 + CD_Lyso_11 CG_Lyso_13 1 0.000000e+00 9.889439e-06 ; 0.382764 -9.889439e-06 0.000000e+00 3.225509e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 104 + CD_Lyso_11 CD1_Lyso_13 1 0.000000e+00 3.256465e-06 ; 0.348922 -3.256465e-06 0.000000e+00 1.136577e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 105 + CD_Lyso_11 CD2_Lyso_13 1 0.000000e+00 3.256465e-06 ; 0.348922 -3.256465e-06 0.000000e+00 1.136577e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 106 + CD_Lyso_11 C_Lyso_13 1 0.000000e+00 3.001588e-06 ; 0.346561 -3.001588e-06 0.000000e+00 3.974695e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 107 + CD_Lyso_11 O_Lyso_13 1 0.000000e+00 5.152745e-07 ; 0.299229 -5.152745e-07 0.000000e+00 1.219563e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 108 + CD_Lyso_11 CA_Lyso_14 1 0.000000e+00 5.412178e-06 ; 0.364011 -5.412178e-06 0.000000e+00 6.463422e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 110 + CD_Lyso_11 CB_Lyso_14 1 0.000000e+00 3.074700e-06 ; 0.347256 -3.074700e-06 0.000000e+00 6.177960e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 111 + CD_Lyso_11 CG_Lyso_14 1 0.000000e+00 4.161831e-06 ; 0.356129 -4.161831e-06 0.000000e+00 1.065541e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 112 + CD_Lyso_11 CD_Lyso_14 1 0.000000e+00 4.337223e-06 ; 0.357356 -4.337223e-06 0.000000e+00 1.274454e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 113 + CD_Lyso_11 NE_Lyso_14 1 0.000000e+00 1.766555e-06 ; 0.331584 -1.766555e-06 3.691000e-05 4.420485e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 114 CD_Lyso_11 CZ_Lyso_14 1 1.778554e-03 6.711295e-06 ; 0.394569 1.178332e-01 7.114127e-02 7.368737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 115 CD_Lyso_11 NH1_Lyso_14 1 2.993500e-04 1.991616e-07 ; 0.295464 1.124845e-01 9.874058e-02 1.133615e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 116 CD_Lyso_11 NH2_Lyso_14 1 2.993500e-04 1.991616e-07 ; 0.295464 1.124845e-01 9.874058e-02 1.133615e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 117 - CD_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.962793e-06 ; 0.354677 -3.962793e-06 4.644500e-05 4.020725e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 153 + CD_Lyso_11 CB_Lyso_15 1 0.000000e+00 6.552380e-06 ; 0.369857 -6.552380e-06 0.000000e+00 1.805555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 122 + CD_Lyso_11 CG_Lyso_15 1 0.000000e+00 5.698792e-06 ; 0.365580 -5.698792e-06 0.000000e+00 8.069262e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 123 + CD_Lyso_11 CD1_Lyso_15 1 0.000000e+00 3.011281e-06 ; 0.346654 -3.011281e-06 0.000000e+00 7.592907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 124 + CD_Lyso_11 CD2_Lyso_15 1 0.000000e+00 3.011281e-06 ; 0.346654 -3.011281e-06 0.000000e+00 7.592907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 125 + CD_Lyso_11 CD_Lyso_16 1 0.000000e+00 6.678099e-06 ; 0.370443 -6.678099e-06 0.000000e+00 2.055925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 132 + CD_Lyso_11 CE_Lyso_16 1 0.000000e+00 7.165160e-06 ; 0.372622 -7.165160e-06 0.000000e+00 3.400160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 133 + CD_Lyso_11 NZ_Lyso_16 1 0.000000e+00 2.915463e-06 ; 0.345721 -2.915463e-06 0.000000e+00 3.210810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 92 134 + CD_Lyso_11 CD_Lyso_17 1 0.000000e+00 4.745186e-06 ; 0.360043 -4.745186e-06 0.000000e+00 1.479430e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 142 CD_Lyso_11 OH_Lyso_18 1 8.029989e-04 2.072211e-06 ; 0.370356 7.779217e-02 6.437785e-03 5.408225e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 92 154 - CD_Lyso_11 CG_Lyso_20 1 0.000000e+00 3.041604e-06 ; 0.346943 -3.041604e-06 4.722800e-04 2.501000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 169 - CD_Lyso_11 OD1_Lyso_20 1 0.000000e+00 7.845827e-07 ; 0.309899 -7.845827e-07 4.674400e-04 1.770000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 92 170 - CD_Lyso_11 OD2_Lyso_20 1 0.000000e+00 7.845827e-07 ; 0.309899 -7.845827e-07 4.674400e-04 1.770000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 92 171 CD_Lyso_11 CA_Lyso_29 1 7.826045e-03 9.591155e-05 ; 0.480162 1.596444e-01 3.110095e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 238 CD_Lyso_11 CB_Lyso_29 1 6.426649e-03 7.294449e-05 ; 0.474061 1.415522e-01 2.195722e-02 3.210750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 239 - CD_Lyso_11 CG1_Lyso_29 1 0.000000e+00 9.607332e-06 ; 0.381842 -9.607332e-06 4.900250e-05 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 240 CD_Lyso_11 CG2_Lyso_29 1 2.284137e-03 5.393898e-06 ; 0.364919 2.418140e-01 1.511690e-01 6.443250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 241 - CD_Lyso_11 CD_Lyso_29 1 0.000000e+00 5.447874e-06 ; 0.364210 -5.447874e-06 5.305225e-04 2.848250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 242 CD_Lyso_11 C_Lyso_29 1 3.311882e-03 1.628796e-05 ; 0.412381 1.683539e-01 3.677546e-02 2.389750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 243 CD_Lyso_11 O_Lyso_29 1 9.300003e-04 2.875545e-06 ; 0.381686 7.519449e-02 6.123895e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 244 CD_Lyso_11 N_Lyso_30 1 2.400549e-03 7.311922e-06 ; 0.380733 1.970287e-01 6.385471e-02 2.501750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 245 CD_Lyso_11 CA_Lyso_30 1 1.573175e-03 2.677419e-06 ; 0.345533 2.310881e-01 1.229777e-01 4.998000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 246 CD_Lyso_11 C_Lyso_30 1 2.853383e-03 1.530631e-05 ; 0.418394 1.329810e-01 1.861863e-02 2.497000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 247 - CD_Lyso_11 CA_Lyso_104 1 0.000000e+00 1.699350e-05 ; 0.400427 -1.699350e-05 1.481525e-04 8.427750e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 805 CD_Lyso_11 CB_Lyso_104 1 4.096499e-03 3.198547e-05 ; 0.445407 1.311635e-01 2.070557e-03 5.042175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 806 - CD_Lyso_11 CG_Lyso_104 1 0.000000e+00 3.126933e-06 ; 0.347744 -3.126933e-06 2.890050e-04 1.554000e-05 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 807 CD_Lyso_11 CD1_Lyso_104 1 1.049986e-02 3.305172e-05 ; 0.382826 8.338978e-01 4.942609e-02 8.732375e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 808 CD_Lyso_11 CD2_Lyso_104 1 1.049986e-02 3.305172e-05 ; 0.382826 8.338978e-01 4.942609e-02 8.732375e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 809 CD_Lyso_11 CE1_Lyso_104 1 5.859619e-03 1.303176e-05 ; 0.361290 6.586820e-01 6.543496e-02 3.344377e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 810 CD_Lyso_11 CE2_Lyso_104 1 5.859619e-03 1.303176e-05 ; 0.361290 6.586820e-01 6.543496e-02 3.344377e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 811 CD_Lyso_11 CZ_Lyso_104 1 7.562872e-03 4.584886e-05 ; 0.427012 3.118782e-01 1.064505e-02 2.603995e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 812 - CD_Lyso_11 C_Lyso_104 1 0.000000e+00 4.324028e-06 ; 0.357265 -4.324028e-06 1.276500e-05 7.652500e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 813 - CD_Lyso_11 O_Lyso_104 1 0.000000e+00 9.360111e-07 ; 0.314490 -9.360111e-07 4.688150e-04 2.542300e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 92 814 CD_Lyso_11 CA_Lyso_105 1 1.863363e-02 2.458344e-04 ; 0.486098 3.530957e-01 5.639432e-03 1.223825e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 816 - CD_Lyso_11 CB_Lyso_105 1 0.000000e+00 6.362493e-06 ; 0.368951 -6.362493e-06 1.110870e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 817 - CD_Lyso_11 CG_Lyso_105 1 0.000000e+00 6.989728e-06 ; 0.371853 -6.989728e-06 5.680875e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 818 - CD_Lyso_11 CB_Lyso_142 1 0.000000e+00 1.542501e-05 ; 0.397209 -1.542501e-05 3.343100e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 1117 - CD_Lyso_11 CG2_Lyso_142 1 0.000000e+00 4.812680e-06 ; 0.360467 -4.812680e-06 1.011677e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 92 1119 - CD_Lyso_11 CB_Lyso_145 1 0.000000e+00 6.827177e-06 ; 0.371125 -6.827177e-06 6.759175e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1139 CD_Lyso_11 CG_Lyso_145 1 3.132716e-03 3.261808e-05 ; 0.467293 7.521832e-02 1.608400e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1140 CD_Lyso_11 CD_Lyso_145 1 1.628767e-02 7.029390e-05 ; 0.403500 9.434963e-01 8.106792e-02 2.499450e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1141 CD_Lyso_11 NE_Lyso_145 1 1.023253e-02 4.476141e-05 ; 0.404408 5.847937e-01 1.605209e-02 2.500550e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 92 1142 @@ -14265,27 +14879,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 C_Lyso_11 1 6.245235e-04 8.362431e-07 ; 0.331994 1.166017e-01 3.784154e-01 4.013574e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 95 OE1_Lyso_11 O_Lyso_11 1 3.139467e-04 3.489761e-07 ; 0.321852 7.060838e-02 4.689976e-01 1.205309e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 96 OE1_Lyso_11 N_Lyso_12 1 0.000000e+00 7.010605e-07 ; 0.307006 -7.010605e-07 1.050781e-02 1.581926e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 97 - OE1_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.002581e-06 ; 0.316296 -1.002581e-06 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 98 + OE1_Lyso_11 CA_Lyso_12 1 0.000000e+00 9.114550e-07 ; 0.313794 -9.114550e-07 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 98 OE1_Lyso_11 O_Lyso_12 1 0.000000e+00 3.931393e-06 ; 0.354442 -3.931393e-06 4.547097e-03 4.886800e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 100 - OE1_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 108 + OE1_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.733022e-06 ; 0.331055 -1.733022e-06 0.000000e+00 6.886845e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 102 + OE1_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.949203e-06 ; 0.346053 -2.949203e-06 0.000000e+00 1.258116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 103 + OE1_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.117112e-06 ; 0.347653 -3.117112e-06 0.000000e+00 1.612561e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 104 + OE1_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 105 + OE1_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 106 + OE1_Lyso_11 C_Lyso_13 1 0.000000e+00 6.800731e-07 ; 0.306229 -6.800731e-07 0.000000e+00 1.599290e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 107 + OE1_Lyso_11 O_Lyso_13 1 0.000000e+00 4.355713e-06 ; 0.357483 -4.355713e-06 0.000000e+00 2.491913e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 108 + OE1_Lyso_11 CA_Lyso_14 1 0.000000e+00 3.865952e-06 ; 0.353947 -3.865952e-06 0.000000e+00 3.840057e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 110 + OE1_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.862965e-06 ; 0.333056 -1.862965e-06 0.000000e+00 3.642830e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 111 + OE1_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.079272e-06 ; 0.336119 -2.079272e-06 0.000000e+00 7.144467e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 112 + OE1_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.990416e-06 ; 0.334898 -1.990416e-06 0.000000e+00 8.732560e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 113 + OE1_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.446639e-07 ; 0.295576 -4.446639e-07 0.000000e+00 3.709842e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 114 OE1_Lyso_11 CZ_Lyso_14 1 4.126652e-04 4.146526e-07 ; 0.316481 1.026718e-01 4.133229e-02 5.731440e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 115 OE1_Lyso_11 NH1_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 116 OE1_Lyso_11 NH2_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 117 - OE1_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 119 + OE1_Lyso_11 O_Lyso_14 1 0.000000e+00 2.630658e-06 ; 0.342772 -2.630658e-06 0.000000e+00 2.484257e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 119 + OE1_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.825971e-06 ; 0.332500 -1.825971e-06 0.000000e+00 5.702515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 123 + OE1_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 124 + OE1_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 125 OE1_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 127 + OE1_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.636714e-06 ; 0.329482 -1.636714e-06 0.000000e+00 1.470430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 132 + OE1_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.752399e-06 ; 0.331362 -1.752399e-06 0.000000e+00 2.338290e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 133 + OE1_Lyso_11 NZ_Lyso_16 1 0.000000e+00 7.092081e-07 ; 0.307301 -7.092081e-07 0.000000e+00 2.133022e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 93 134 OE1_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 136 OE1_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 144 - OE1_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 151 - OE1_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 152 - OE1_Lyso_11 CZ_Lyso_18 1 0.000000e+00 7.841175e-07 ; 0.309883 -7.841175e-07 4.695700e-04 2.338175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 153 OE1_Lyso_11 OH_Lyso_18 1 2.998646e-04 2.729613e-07 ; 0.311312 8.235489e-02 7.028570e-03 4.923450e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 93 154 OE1_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 156 OE1_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 165 OE1_Lyso_11 OD1_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 93 170 OE1_Lyso_11 OD2_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 93 171 OE1_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 173 - OE1_Lyso_11 OG1_Lyso_21 1 0.000000e+00 6.924489e-07 ; 0.306690 -6.924489e-07 2.050000e-07 3.524750e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 93 177 - OE1_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.854649e-06 ; 0.332932 -1.854649e-06 4.694000e-05 1.500100e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 178 OE1_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 180 OE1_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 93 186 OE1_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 93 187 @@ -14298,9 +14924,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 236 OE1_Lyso_11 CA_Lyso_29 1 1.776014e-03 7.504139e-06 ; 0.402077 1.050829e-01 1.088440e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 238 OE1_Lyso_11 CB_Lyso_29 1 2.194628e-03 1.088818e-05 ; 0.412983 1.105876e-01 1.210060e-02 4.967250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 239 - OE1_Lyso_11 CG1_Lyso_29 1 0.000000e+00 1.871268e-06 ; 0.333179 -1.871268e-06 5.512650e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 240 OE1_Lyso_11 CG2_Lyso_29 1 4.311809e-04 2.658147e-07 ; 0.291734 1.748558e-01 4.167678e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 241 - OE1_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.965642e-06 ; 0.334548 -1.965642e-06 2.585250e-05 5.001000e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 242 OE1_Lyso_11 O_Lyso_29 1 9.217088e-04 1.783964e-06 ; 0.353020 1.190533e-01 1.424147e-02 2.498000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 244 OE1_Lyso_11 N_Lyso_30 1 5.932971e-04 7.581617e-07 ; 0.329419 1.160707e-01 1.344712e-02 1.038750e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 245 OE1_Lyso_11 CA_Lyso_30 1 7.378247e-04 6.488579e-07 ; 0.309528 2.097475e-01 8.156116e-02 4.998000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 246 @@ -14400,7 +15024,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 772 OE1_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 780 OE1_Lyso_11 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 785 - OE1_Lyso_11 O_Lyso_101 1 0.000000e+00 2.884046e-06 ; 0.345409 -2.884046e-06 3.214900e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 788 + OE1_Lyso_11 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 788 OE1_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 796 OE1_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 803 OE1_Lyso_11 CB_Lyso_104 1 1.237961e-03 2.620364e-06 ; 0.358324 1.462150e-01 2.216150e-03 7.955450e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 806 @@ -14411,12 +15035,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.518136e-08 ; 0.257550 -8.518136e-08 1.338955e-03 2.425720e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 812 OE1_Lyso_11 C_Lyso_104 1 9.208608e-04 1.942372e-06 ; 0.358115 1.091429e-01 1.874610e-03 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 813 OE1_Lyso_11 O_Lyso_104 1 3.491884e-03 1.019053e-05 ; 0.378027 2.991319e-01 1.939525e-02 5.025507e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 814 - OE1_Lyso_11 N_Lyso_105 1 0.000000e+00 4.355497e-07 ; 0.295066 -4.355497e-07 5.043925e-04 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 93 815 OE1_Lyso_11 CA_Lyso_105 1 1.366396e-02 6.434248e-05 ; 0.409405 7.254296e-01 3.028866e-02 2.278725e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 93 816 OE1_Lyso_11 CB_Lyso_105 1 4.976442e-03 1.642943e-05 ; 0.385879 3.768385e-01 6.277525e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 817 OE1_Lyso_11 CG_Lyso_105 1 7.037811e-03 1.993554e-05 ; 0.376153 6.211366e-01 1.891429e-02 5.365000e-06 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 818 - OE1_Lyso_11 CD_Lyso_105 1 0.000000e+00 7.783946e-07 ; 0.309694 -7.783946e-07 3.802225e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 819 - OE1_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.441170e-06 ; 0.340643 -2.441170e-06 1.105425e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 820 + OE1_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 820 OE1_Lyso_11 NE2_Lyso_105 1 1.750655e-03 5.098195e-06 ; 0.377893 1.502882e-01 2.257280e-03 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 93 821 OE1_Lyso_11 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 823 OE1_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 831 @@ -14468,7 +15090,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1111 OE1_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1114 OE1_Lyso_11 CB_Lyso_142 1 5.427650e-03 3.355177e-05 ; 0.428401 2.195069e-01 3.085350e-03 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 93 1117 - OE1_Lyso_11 OG1_Lyso_142 1 0.000000e+00 3.988998e-07 ; 0.292913 -3.988998e-07 1.027725e-04 0.000000e+00 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 93 1118 OE1_Lyso_11 CG2_Lyso_142 1 3.007581e-03 8.217397e-06 ; 0.373898 2.751950e-01 3.967285e-03 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 93 1119 OE1_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1121 OE1_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1128 @@ -14506,27 +15127,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 C_Lyso_11 1 6.245235e-04 8.362431e-07 ; 0.331994 1.166017e-01 3.784154e-01 4.013574e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 95 OE2_Lyso_11 O_Lyso_11 1 3.139467e-04 3.489761e-07 ; 0.321852 7.060838e-02 4.689976e-01 1.205309e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 96 OE2_Lyso_11 N_Lyso_12 1 0.000000e+00 7.010605e-07 ; 0.307006 -7.010605e-07 1.050781e-02 1.581926e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 97 - OE2_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.002581e-06 ; 0.316296 -1.002581e-06 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 98 + OE2_Lyso_11 CA_Lyso_12 1 0.000000e+00 9.114550e-07 ; 0.313794 -9.114550e-07 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 98 OE2_Lyso_11 O_Lyso_12 1 0.000000e+00 3.931393e-06 ; 0.354442 -3.931393e-06 4.547097e-03 4.886800e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 100 - OE2_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 108 + OE2_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.733022e-06 ; 0.331055 -1.733022e-06 0.000000e+00 6.886845e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 102 + OE2_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.949203e-06 ; 0.346053 -2.949203e-06 0.000000e+00 1.258116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 103 + OE2_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.117112e-06 ; 0.347653 -3.117112e-06 0.000000e+00 1.612561e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 104 + OE2_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 105 + OE2_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 106 + OE2_Lyso_11 C_Lyso_13 1 0.000000e+00 6.800731e-07 ; 0.306229 -6.800731e-07 0.000000e+00 1.599290e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 107 + OE2_Lyso_11 O_Lyso_13 1 0.000000e+00 4.355713e-06 ; 0.357483 -4.355713e-06 0.000000e+00 2.491913e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 108 + OE2_Lyso_11 CA_Lyso_14 1 0.000000e+00 3.865952e-06 ; 0.353947 -3.865952e-06 0.000000e+00 3.840057e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 110 + OE2_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.862965e-06 ; 0.333056 -1.862965e-06 0.000000e+00 3.642830e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 111 + OE2_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.079272e-06 ; 0.336119 -2.079272e-06 0.000000e+00 7.144467e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 112 + OE2_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.990416e-06 ; 0.334898 -1.990416e-06 0.000000e+00 8.732560e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 113 + OE2_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.446639e-07 ; 0.295576 -4.446639e-07 0.000000e+00 3.709842e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 114 OE2_Lyso_11 CZ_Lyso_14 1 4.126652e-04 4.146526e-07 ; 0.316481 1.026718e-01 4.133229e-02 5.731440e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 115 OE2_Lyso_11 NH1_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 116 OE2_Lyso_11 NH2_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 117 - OE2_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 119 + OE2_Lyso_11 O_Lyso_14 1 0.000000e+00 2.630658e-06 ; 0.342772 -2.630658e-06 0.000000e+00 2.484257e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 119 + OE2_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.825971e-06 ; 0.332500 -1.825971e-06 0.000000e+00 5.702515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 123 + OE2_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 124 + OE2_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 125 OE2_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 127 + OE2_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.636714e-06 ; 0.329482 -1.636714e-06 0.000000e+00 1.470430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 132 + OE2_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.752399e-06 ; 0.331362 -1.752399e-06 0.000000e+00 2.338290e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 133 + OE2_Lyso_11 NZ_Lyso_16 1 0.000000e+00 7.092081e-07 ; 0.307301 -7.092081e-07 0.000000e+00 2.133022e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 94 134 OE2_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 136 OE2_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 144 - OE2_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 151 - OE2_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 152 - OE2_Lyso_11 CZ_Lyso_18 1 0.000000e+00 7.841175e-07 ; 0.309883 -7.841175e-07 4.695700e-04 2.338175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 153 OE2_Lyso_11 OH_Lyso_18 1 2.998646e-04 2.729613e-07 ; 0.311312 8.235489e-02 7.028570e-03 4.923450e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 94 154 OE2_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 156 OE2_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 165 OE2_Lyso_11 OD1_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 94 170 OE2_Lyso_11 OD2_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 94 171 OE2_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 173 - OE2_Lyso_11 OG1_Lyso_21 1 0.000000e+00 6.924489e-07 ; 0.306690 -6.924489e-07 2.050000e-07 3.524750e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 94 177 - OE2_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.854649e-06 ; 0.332932 -1.854649e-06 4.694000e-05 1.500100e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 178 OE2_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 180 OE2_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 94 186 OE2_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 94 187 @@ -14539,9 +15172,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 236 OE2_Lyso_11 CA_Lyso_29 1 1.776014e-03 7.504139e-06 ; 0.402077 1.050829e-01 1.088440e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 238 OE2_Lyso_11 CB_Lyso_29 1 2.194628e-03 1.088818e-05 ; 0.412983 1.105876e-01 1.210060e-02 4.967250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 239 - OE2_Lyso_11 CG1_Lyso_29 1 0.000000e+00 1.871268e-06 ; 0.333179 -1.871268e-06 5.512650e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 240 OE2_Lyso_11 CG2_Lyso_29 1 4.311809e-04 2.658147e-07 ; 0.291734 1.748558e-01 4.167678e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 241 - OE2_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.965642e-06 ; 0.334548 -1.965642e-06 2.585250e-05 5.001000e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 242 OE2_Lyso_11 O_Lyso_29 1 9.217088e-04 1.783964e-06 ; 0.353020 1.190533e-01 1.424147e-02 2.498000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 244 OE2_Lyso_11 N_Lyso_30 1 5.932971e-04 7.581617e-07 ; 0.329419 1.160707e-01 1.344712e-02 1.038750e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 245 OE2_Lyso_11 CA_Lyso_30 1 7.378247e-04 6.488579e-07 ; 0.309528 2.097475e-01 8.156116e-02 4.998000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 246 @@ -14641,7 +15272,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 772 OE2_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 780 OE2_Lyso_11 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 785 - OE2_Lyso_11 O_Lyso_101 1 0.000000e+00 2.884046e-06 ; 0.345409 -2.884046e-06 3.214900e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 788 + OE2_Lyso_11 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 788 OE2_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 796 OE2_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 803 OE2_Lyso_11 CB_Lyso_104 1 1.237961e-03 2.620364e-06 ; 0.358324 1.462150e-01 2.216150e-03 7.955450e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 806 @@ -14652,12 +15283,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.518136e-08 ; 0.257550 -8.518136e-08 1.338955e-03 2.425720e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 812 OE2_Lyso_11 C_Lyso_104 1 9.208608e-04 1.942372e-06 ; 0.358115 1.091429e-01 1.874610e-03 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 813 OE2_Lyso_11 O_Lyso_104 1 3.491884e-03 1.019053e-05 ; 0.378027 2.991319e-01 1.939525e-02 5.025507e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 814 - OE2_Lyso_11 N_Lyso_105 1 0.000000e+00 4.355497e-07 ; 0.295066 -4.355497e-07 5.043925e-04 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 94 815 OE2_Lyso_11 CA_Lyso_105 1 1.366396e-02 6.434248e-05 ; 0.409405 7.254296e-01 3.028866e-02 2.278725e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 94 816 OE2_Lyso_11 CB_Lyso_105 1 4.976442e-03 1.642943e-05 ; 0.385879 3.768385e-01 6.277525e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 817 OE2_Lyso_11 CG_Lyso_105 1 7.037811e-03 1.993554e-05 ; 0.376153 6.211366e-01 1.891429e-02 5.365000e-06 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 818 - OE2_Lyso_11 CD_Lyso_105 1 0.000000e+00 7.783946e-07 ; 0.309694 -7.783946e-07 3.802225e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 819 - OE2_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.441170e-06 ; 0.340643 -2.441170e-06 1.105425e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 820 + OE2_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 820 OE2_Lyso_11 NE2_Lyso_105 1 1.750655e-03 5.098195e-06 ; 0.377893 1.502882e-01 2.257280e-03 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 94 821 OE2_Lyso_11 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 823 OE2_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 831 @@ -14709,7 +15338,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1111 OE2_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1114 OE2_Lyso_11 CB_Lyso_142 1 5.427650e-03 3.355177e-05 ; 0.428401 2.195069e-01 3.085350e-03 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 94 1117 - OE2_Lyso_11 OG1_Lyso_142 1 0.000000e+00 3.988998e-07 ; 0.292913 -3.988998e-07 1.027725e-04 0.000000e+00 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 94 1118 OE2_Lyso_11 CG2_Lyso_142 1 3.007581e-03 8.217397e-06 ; 0.373898 2.751950e-01 3.967285e-03 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 94 1119 OE2_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1121 OE2_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1128 @@ -14746,41 +15374,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_11 O_Lyso_12 1 0.000000e+00 9.527534e-07 ; 0.314955 -9.527534e-07 1.000000e+00 8.679034e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 100 C_Lyso_11 N_Lyso_13 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.613941e-01 9.337154e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 101 C_Lyso_11 CA_Lyso_13 1 0.000000e+00 7.289569e-05 ; 0.452090 -7.289569e-05 3.491480e-01 6.535721e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 102 - C_Lyso_11 CB_Lyso_13 1 0.000000e+00 7.229395e-06 ; 0.372900 -7.229395e-06 1.763725e-04 1.650769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 103 + C_Lyso_11 CB_Lyso_13 1 0.000000e+00 5.195929e-06 ; 0.362776 -5.195929e-06 1.763725e-04 1.650769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 103 + C_Lyso_11 CG_Lyso_13 1 0.000000e+00 1.156695e-05 ; 0.387794 -1.156695e-05 0.000000e+00 1.461648e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 104 + C_Lyso_11 CD1_Lyso_13 1 0.000000e+00 2.920728e-06 ; 0.345773 -2.920728e-06 0.000000e+00 1.686675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 105 + C_Lyso_11 CD2_Lyso_13 1 0.000000e+00 2.920728e-06 ; 0.345773 -2.920728e-06 0.000000e+00 1.686675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 106 + C_Lyso_11 C_Lyso_13 1 0.000000e+00 1.574522e-06 ; 0.328420 -1.574522e-06 0.000000e+00 4.899501e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 107 + C_Lyso_11 O_Lyso_13 1 0.000000e+00 5.176400e-07 ; 0.299343 -5.176400e-07 0.000000e+00 3.978672e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 108 + C_Lyso_11 N_Lyso_14 1 0.000000e+00 5.005905e-07 ; 0.298509 -5.005905e-07 0.000000e+00 6.136997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 109 + C_Lyso_11 CA_Lyso_14 1 0.000000e+00 4.293735e-06 ; 0.357056 -4.293735e-06 0.000000e+00 7.135780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 110 + C_Lyso_11 CB_Lyso_14 1 0.000000e+00 7.622619e-06 ; 0.374549 -7.622619e-06 0.000000e+00 5.453967e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 111 C_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.112960e-06 ; 0.336569 -2.112960e-06 2.956285e-03 1.091412e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 112 C_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.281050e-03 5.503580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 113 C_Lyso_11 NE_Lyso_14 1 1.529432e-03 5.072597e-06 ; 0.386174 1.152842e-01 1.351628e-02 1.470382e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 114 C_Lyso_11 CZ_Lyso_14 1 4.158900e-03 1.833754e-05 ; 0.404943 2.358066e-01 1.649345e-01 1.764747e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 115 C_Lyso_11 NH1_Lyso_14 1 1.447162e-03 2.103863e-06 ; 0.336576 2.488610e-01 2.437197e-01 2.028460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 116 C_Lyso_11 NH2_Lyso_14 1 1.447162e-03 2.103863e-06 ; 0.336576 2.488610e-01 2.437197e-01 2.028460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 117 - C_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.133693e-06 ; 0.347807 -3.133693e-06 3.745475e-04 2.790750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 153 + C_Lyso_11 O_Lyso_14 1 0.000000e+00 8.310045e-07 ; 0.311387 -8.310045e-07 0.000000e+00 1.487940e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 119 + C_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.468397e-05 ; 0.395582 -1.468397e-05 0.000000e+00 3.265392e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 123 + C_Lyso_11 CD1_Lyso_15 1 0.000000e+00 5.220321e-06 ; 0.362918 -5.220321e-06 0.000000e+00 2.855940e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 124 + C_Lyso_11 CD2_Lyso_15 1 0.000000e+00 5.220321e-06 ; 0.362918 -5.220321e-06 0.000000e+00 2.855940e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 125 C_Lyso_11 CA_Lyso_29 1 8.659736e-03 9.041262e-05 ; 0.467506 2.073577e-01 7.789549e-02 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 238 C_Lyso_11 CB_Lyso_29 1 8.388304e-03 1.186607e-04 ; 0.491781 1.482455e-01 2.497541e-02 1.975000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 239 C_Lyso_11 CG1_Lyso_29 1 3.654117e-03 2.013554e-05 ; 0.420272 1.657837e-01 3.500090e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 240 C_Lyso_11 CG2_Lyso_29 1 6.584037e-03 4.406526e-05 ; 0.434111 2.459394e-01 1.636585e-01 3.581500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 241 C_Lyso_11 CD_Lyso_29 1 2.583124e-03 8.720729e-06 ; 0.387318 1.912836e-01 5.717170e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 242 - C_Lyso_11 C_Lyso_29 1 0.000000e+00 2.714384e-06 ; 0.343668 -2.714384e-06 1.076452e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 243 - C_Lyso_11 N_Lyso_30 1 0.000000e+00 1.590200e-06 ; 0.328691 -1.590200e-06 1.009357e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 245 O_Lyso_11 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 96 O_Lyso_11 C_Lyso_12 1 0.000000e+00 1.170004e-06 ; 0.320392 -1.170004e-06 9.999945e-01 9.974218e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 99 O_Lyso_11 O_Lyso_12 1 0.000000e+00 2.605021e-06 ; 0.342492 -2.605021e-06 9.997007e-01 9.617043e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 100 O_Lyso_11 N_Lyso_13 1 0.000000e+00 2.236663e-06 ; 0.338169 -2.236663e-06 1.792959e-01 4.760057e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 101 O_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.896567e-05 ; 0.404108 -1.896567e-05 7.820294e-02 2.867805e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 102 O_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.207267e-06 ; 0.321231 -1.207267e-06 3.206107e-03 5.373896e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 103 - O_Lyso_11 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 108 - O_Lyso_11 CB_Lyso_14 1 0.000000e+00 3.044948e-06 ; 0.346975 -3.044948e-06 1.861000e-05 1.124228e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 111 + O_Lyso_11 CG_Lyso_13 1 0.000000e+00 5.537708e-06 ; 0.364707 -5.537708e-06 0.000000e+00 9.136234e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 104 + O_Lyso_11 CD1_Lyso_13 1 0.000000e+00 3.331468e-06 ; 0.349585 -3.331468e-06 0.000000e+00 2.811662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 105 + O_Lyso_11 CD2_Lyso_13 1 0.000000e+00 3.331468e-06 ; 0.349585 -3.331468e-06 0.000000e+00 2.811662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 106 + O_Lyso_11 C_Lyso_13 1 0.000000e+00 4.527838e-07 ; 0.296022 -4.527838e-07 0.000000e+00 2.630694e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 107 + O_Lyso_11 O_Lyso_13 1 0.000000e+00 5.864439e-06 ; 0.366453 -5.864439e-06 0.000000e+00 1.423740e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 108 + O_Lyso_11 N_Lyso_14 1 0.000000e+00 3.076543e-07 ; 0.286641 -3.076543e-07 0.000000e+00 7.545815e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 109 + O_Lyso_11 CA_Lyso_14 1 0.000000e+00 2.146535e-06 ; 0.337012 -2.146535e-06 0.000000e+00 1.230408e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 110 + O_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.704983e-06 ; 0.330605 -1.704983e-06 1.861000e-05 1.124228e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 111 O_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.654228e-05 ; 0.415587 -2.654228e-05 1.497325e-02 1.703841e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 112 O_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.070267e-05 ; 0.385293 -1.070267e-05 4.070413e-02 1.185856e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 113 O_Lyso_11 NE_Lyso_14 1 4.711769e-04 3.545986e-07 ; 0.301596 1.565204e-01 1.148772e-01 5.651932e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 114 O_Lyso_11 CZ_Lyso_14 1 8.671541e-04 8.710948e-07 ; 0.316467 2.158078e-01 3.750081e-01 5.895775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 115 O_Lyso_11 NH1_Lyso_14 1 2.555933e-04 7.511967e-08 ; 0.257850 2.174128e-01 2.735522e-01 4.169917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 116 O_Lyso_11 NH2_Lyso_14 1 2.555933e-04 7.511967e-08 ; 0.257850 2.174128e-01 2.735522e-01 4.169917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 117 - O_Lyso_11 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 119 - O_Lyso_11 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 127 + O_Lyso_11 C_Lyso_14 1 0.000000e+00 8.509997e-07 ; 0.312004 -8.509997e-07 0.000000e+00 1.742965e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 118 + O_Lyso_11 O_Lyso_14 1 0.000000e+00 6.742416e-06 ; 0.370739 -6.742416e-06 0.000000e+00 1.768054e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 119 + O_Lyso_11 CA_Lyso_15 1 0.000000e+00 4.293081e-06 ; 0.357051 -4.293081e-06 0.000000e+00 1.795227e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 121 + O_Lyso_11 CB_Lyso_15 1 0.000000e+00 2.196361e-06 ; 0.337657 -2.196361e-06 0.000000e+00 2.590360e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 122 + O_Lyso_11 CG_Lyso_15 1 0.000000e+00 5.619139e-06 ; 0.365151 -5.619139e-06 0.000000e+00 5.663677e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 123 + O_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.749600e-06 ; 0.331318 -1.749600e-06 0.000000e+00 4.194095e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 124 + O_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.749600e-06 ; 0.331318 -1.749600e-06 0.000000e+00 4.194095e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 125 + O_Lyso_11 O_Lyso_15 1 0.000000e+00 3.063464e-06 ; 0.347150 -3.063464e-06 0.000000e+00 1.654767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 127 O_Lyso_11 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 136 O_Lyso_11 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 144 - O_Lyso_11 CE1_Lyso_18 1 0.000000e+00 8.645292e-07 ; 0.312415 -8.645292e-07 1.070245e-03 5.406250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 151 - O_Lyso_11 CE2_Lyso_18 1 0.000000e+00 8.645292e-07 ; 0.312415 -8.645292e-07 1.070245e-03 5.406250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 152 O_Lyso_11 OH_Lyso_18 1 6.415880e-04 7.013652e-07 ; 0.320958 1.467264e-01 2.425593e-02 2.079575e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 96 154 O_Lyso_11 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 156 O_Lyso_11 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 165 @@ -14800,10 +15447,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_11 CA_Lyso_29 1 3.277069e-03 2.338090e-05 ; 0.438762 1.148286e-01 1.312951e-02 4.887500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 238 O_Lyso_11 CG1_Lyso_29 1 1.088116e-03 2.776478e-06 ; 0.369661 1.066096e-01 1.120889e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 240 O_Lyso_11 CD_Lyso_29 1 4.263625e-04 2.929178e-07 ; 0.297049 1.551502e-01 2.852430e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 242 - O_Lyso_11 C_Lyso_29 1 0.000000e+00 1.244577e-06 ; 0.322046 -1.244577e-06 5.292250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 243 O_Lyso_11 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 244 - O_Lyso_11 N_Lyso_30 1 0.000000e+00 5.196842e-07 ; 0.299441 -5.196842e-07 8.381500e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 245 - O_Lyso_11 CA_Lyso_30 1 0.000000e+00 2.088984e-06 ; 0.336249 -2.088984e-06 1.135700e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 246 O_Lyso_11 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 248 O_Lyso_11 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 258 O_Lyso_11 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 266 @@ -14980,13 +15624,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_11 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 1283 O_Lyso_11 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 1284 N_Lyso_12 CA_Lyso_13 1 0.000000e+00 3.033304e-05 ; 0.420236 -3.033304e-05 9.999990e-01 9.997744e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 102 - N_Lyso_12 CB_Lyso_13 1 0.000000e+00 7.009890e-06 ; 0.371943 -7.009890e-06 1.797500e-06 2.754555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 103 - N_Lyso_12 CD1_Lyso_13 1 0.000000e+00 2.639983e-06 ; 0.342873 -2.639983e-06 1.593775e-04 1.968654e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 105 - N_Lyso_12 CD2_Lyso_13 1 0.000000e+00 2.639983e-06 ; 0.342873 -2.639983e-06 1.593775e-04 1.968654e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 106 - N_Lyso_12 CG_Lyso_14 1 0.000000e+00 2.728228e-06 ; 0.343814 -2.728228e-06 1.297675e-04 6.339472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 112 + N_Lyso_12 CB_Lyso_13 1 0.000000e+00 3.252831e-06 ; 0.348890 -3.252831e-06 1.797500e-06 2.754555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 103 + N_Lyso_12 CG_Lyso_13 1 0.000000e+00 6.703358e-06 ; 0.370559 -6.703358e-06 0.000000e+00 1.922218e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 104 + N_Lyso_12 CD1_Lyso_13 1 0.000000e+00 1.639155e-06 ; 0.329522 -1.639155e-06 0.000000e+00 1.456416e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 105 + N_Lyso_12 CD2_Lyso_13 1 0.000000e+00 1.639155e-06 ; 0.329522 -1.639155e-06 0.000000e+00 1.456416e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 106 + N_Lyso_12 C_Lyso_13 1 0.000000e+00 9.274074e-07 ; 0.314248 -9.274074e-07 0.000000e+00 5.716880e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 97 107 + N_Lyso_12 O_Lyso_13 1 0.000000e+00 2.247809e-07 ; 0.279241 -2.247809e-07 0.000000e+00 1.858779e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 97 108 + N_Lyso_12 N_Lyso_14 1 0.000000e+00 2.589837e-07 ; 0.282557 -2.589837e-07 0.000000e+00 6.392820e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 109 + N_Lyso_12 CA_Lyso_14 1 0.000000e+00 8.294537e-06 ; 0.377195 -8.294537e-06 0.000000e+00 2.682432e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 110 + N_Lyso_12 CG_Lyso_14 1 0.000000e+00 1.375638e-06 ; 0.324745 -1.375638e-06 1.297675e-04 6.339472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 112 N_Lyso_12 CZ_Lyso_14 1 1.393881e-03 4.739343e-06 ; 0.387777 1.024880e-01 1.089986e-02 1.516810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 97 115 N_Lyso_12 NH1_Lyso_14 1 8.590706e-04 1.028383e-06 ; 0.325852 1.794085e-01 6.740084e-02 2.134782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 116 N_Lyso_12 NH2_Lyso_14 1 8.590706e-04 1.028383e-06 ; 0.325852 1.794085e-01 6.740084e-02 2.134782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 117 + N_Lyso_12 CB_Lyso_15 1 0.000000e+00 3.732177e-06 ; 0.352910 -3.732177e-06 0.000000e+00 1.592162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 122 + N_Lyso_12 CG_Lyso_15 1 0.000000e+00 8.805662e-06 ; 0.379079 -8.805662e-06 0.000000e+00 4.171105e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 123 + N_Lyso_12 CD1_Lyso_15 1 0.000000e+00 2.999311e-06 ; 0.346539 -2.999311e-06 0.000000e+00 2.655925e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 124 + N_Lyso_12 CD2_Lyso_15 1 0.000000e+00 2.999311e-06 ; 0.346539 -2.999311e-06 0.000000e+00 2.655925e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 125 N_Lyso_12 CA_Lyso_29 1 6.072061e-03 6.229983e-05 ; 0.466149 1.479536e-01 2.483552e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 238 N_Lyso_12 CB_Lyso_29 1 6.343575e-03 6.756612e-05 ; 0.469064 1.488947e-01 2.528938e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 239 N_Lyso_12 CG1_Lyso_29 1 2.231075e-03 6.855661e-06 ; 0.381290 1.815177e-01 4.737702e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 240 @@ -15007,6 +15660,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_12 CZ_Lyso_14 1 2.070405e-03 7.935842e-06 ; 0.395600 1.350385e-01 1.587423e-01 1.180810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 115 CA_Lyso_12 NH1_Lyso_14 1 7.838222e-04 1.033994e-06 ; 0.331169 1.485446e-01 1.856272e-01 1.064776e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 116 CA_Lyso_12 NH2_Lyso_14 1 7.838222e-04 1.033994e-06 ; 0.331169 1.485446e-01 1.856272e-01 1.064776e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 117 + CA_Lyso_12 C_Lyso_14 1 0.000000e+00 2.522520e-06 ; 0.341575 -2.522520e-06 0.000000e+00 1.285196e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 118 + CA_Lyso_12 O_Lyso_14 1 0.000000e+00 1.183137e-06 ; 0.320691 -1.183137e-06 0.000000e+00 2.189722e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 98 119 + CA_Lyso_12 N_Lyso_15 1 0.000000e+00 4.339843e-06 ; 0.357374 -4.339843e-06 0.000000e+00 4.695412e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 120 + CA_Lyso_12 CA_Lyso_15 1 0.000000e+00 1.544544e-05 ; 0.397253 -1.544544e-05 0.000000e+00 1.413022e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 121 + CA_Lyso_12 CB_Lyso_15 1 0.000000e+00 1.125460e-05 ; 0.386911 -1.125460e-05 0.000000e+00 1.469046e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 122 + CA_Lyso_12 CG_Lyso_15 1 0.000000e+00 2.765589e-05 ; 0.417012 -2.765589e-05 0.000000e+00 2.375557e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 123 + CA_Lyso_12 CD1_Lyso_15 1 0.000000e+00 9.925842e-06 ; 0.382881 -9.925842e-06 0.000000e+00 1.406457e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 98 124 + CA_Lyso_12 CD2_Lyso_15 1 0.000000e+00 9.925842e-06 ; 0.382881 -9.925842e-06 0.000000e+00 1.406457e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 98 125 + CA_Lyso_12 C_Lyso_15 1 0.000000e+00 6.631415e-06 ; 0.370226 -6.631415e-06 0.000000e+00 1.959140e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 126 + CA_Lyso_12 O_Lyso_15 1 0.000000e+00 2.331431e-06 ; 0.339340 -2.331431e-06 0.000000e+00 4.015707e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 98 127 + CA_Lyso_12 CA_Lyso_16 1 0.000000e+00 3.223492e-05 ; 0.422371 -3.223492e-05 0.000000e+00 1.571282e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 129 + CA_Lyso_12 CG_Lyso_16 1 0.000000e+00 1.601228e-05 ; 0.398447 -1.601228e-05 0.000000e+00 1.837192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 131 + CA_Lyso_12 CD_Lyso_16 1 0.000000e+00 1.662557e-05 ; 0.399697 -1.662557e-05 0.000000e+00 2.382452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 132 + CA_Lyso_12 CE_Lyso_16 1 0.000000e+00 1.807788e-05 ; 0.402497 -1.807788e-05 0.000000e+00 4.408652e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 133 + CA_Lyso_12 NZ_Lyso_16 1 0.000000e+00 7.210386e-06 ; 0.372818 -7.210386e-06 0.000000e+00 3.575132e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 98 134 CA_Lyso_12 CA_Lyso_29 1 1.639791e-02 2.974442e-04 ; 0.512589 2.260015e-01 1.115111e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 238 CA_Lyso_12 CB_Lyso_29 1 1.924935e-02 3.809265e-04 ; 0.520081 2.431817e-01 1.552003e-01 1.964250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 239 CA_Lyso_12 CG1_Lyso_29 1 8.350208e-03 6.202464e-05 ; 0.441717 2.810414e-01 3.215770e-01 1.000000e-08 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 240 @@ -15025,8 +15693,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_12 CZ_Lyso_14 1 1.657892e-03 4.459864e-06 ; 0.372930 1.540746e-01 9.751559e-02 5.028950e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 115 C_Lyso_12 NH1_Lyso_14 1 7.614135e-04 9.287638e-07 ; 0.326874 1.560544e-01 1.438950e-01 7.143380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 116 C_Lyso_12 NH2_Lyso_14 1 7.614135e-04 9.287638e-07 ; 0.326874 1.560544e-01 1.438950e-01 7.143380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 117 - C_Lyso_12 OH_Lyso_18 1 0.000000e+00 1.326821e-06 ; 0.323768 -1.326821e-06 4.996525e-04 3.721400e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 99 154 - C_Lyso_12 CA_Lyso_28 1 0.000000e+00 9.347433e-06 ; 0.380970 -9.347433e-06 6.409250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 234 + C_Lyso_12 C_Lyso_14 1 0.000000e+00 1.549835e-06 ; 0.327987 -1.549835e-06 0.000000e+00 4.262363e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 118 + C_Lyso_12 O_Lyso_14 1 0.000000e+00 5.771772e-07 ; 0.302071 -5.771772e-07 0.000000e+00 3.369196e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 119 + C_Lyso_12 N_Lyso_15 1 0.000000e+00 6.136272e-07 ; 0.303617 -6.136272e-07 0.000000e+00 8.383650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 120 + C_Lyso_12 CA_Lyso_15 1 0.000000e+00 5.508363e-06 ; 0.364546 -5.508363e-06 0.000000e+00 1.112688e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 121 + C_Lyso_12 CB_Lyso_15 1 0.000000e+00 3.067739e-06 ; 0.347191 -3.067739e-06 0.000000e+00 9.792997e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 122 + C_Lyso_12 CG_Lyso_15 1 0.000000e+00 7.382451e-06 ; 0.373551 -7.382451e-06 0.000000e+00 1.639976e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 123 + C_Lyso_12 CD1_Lyso_15 1 0.000000e+00 2.023672e-06 ; 0.335360 -2.023672e-06 0.000000e+00 5.646265e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 124 + C_Lyso_12 CD2_Lyso_15 1 0.000000e+00 2.023672e-06 ; 0.335360 -2.023672e-06 0.000000e+00 5.646265e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 125 + C_Lyso_12 O_Lyso_15 1 0.000000e+00 8.820121e-07 ; 0.312936 -8.820121e-07 0.000000e+00 2.227650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 127 C_Lyso_12 C_Lyso_28 1 4.017827e-03 2.349926e-05 ; 0.424467 1.717387e-01 3.925048e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 235 C_Lyso_12 O_Lyso_28 1 2.400055e-03 5.632111e-06 ; 0.364537 2.556885e-01 1.974290e-01 9.427500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 236 C_Lyso_12 CA_Lyso_29 1 9.423912e-03 7.339578e-05 ; 0.445219 3.025042e-01 4.860134e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 238 @@ -15034,7 +15709,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_12 CG1_Lyso_29 1 3.648601e-03 9.993348e-06 ; 0.374051 3.330288e-01 8.744645e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 240 C_Lyso_12 CG2_Lyso_29 1 6.572255e-03 3.780634e-05 ; 0.423294 2.856303e-01 3.512640e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 241 C_Lyso_12 CD_Lyso_29 1 2.923754e-03 6.649041e-06 ; 0.362635 3.214125e-01 6.993019e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 242 - C_Lyso_12 C_Lyso_29 1 0.000000e+00 3.884622e-06 ; 0.354089 -3.884622e-06 5.654750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 243 O_Lyso_12 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 100 O_Lyso_12 CB_Lyso_13 1 0.000000e+00 5.211345e-06 ; 0.362866 -5.211345e-06 1.000000e+00 9.999346e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 103 O_Lyso_12 CG_Lyso_13 1 0.000000e+00 1.579305e-05 ; 0.397990 -1.579305e-05 8.511772e-01 8.910695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 104 @@ -15051,12 +15725,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_12 CZ_Lyso_14 1 4.417935e-04 5.064547e-07 ; 0.323509 9.634697e-02 6.424055e-02 1.006098e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 115 O_Lyso_12 NH1_Lyso_14 1 1.413052e-04 4.648463e-08 ; 0.262739 1.073858e-01 3.495787e-02 4.427152e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 116 O_Lyso_12 NH2_Lyso_14 1 1.413052e-04 4.648463e-08 ; 0.262739 1.073858e-01 3.495787e-02 4.427152e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 117 - O_Lyso_12 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 119 - O_Lyso_12 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 127 + O_Lyso_12 C_Lyso_14 1 0.000000e+00 4.719913e-07 ; 0.297049 -4.719913e-07 0.000000e+00 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 118 + O_Lyso_12 O_Lyso_14 1 0.000000e+00 7.211415e-06 ; 0.372822 -7.211415e-06 0.000000e+00 9.048073e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 119 + O_Lyso_12 N_Lyso_15 1 0.000000e+00 2.427413e-07 ; 0.281036 -2.427413e-07 0.000000e+00 7.846520e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 120 + O_Lyso_12 CA_Lyso_15 1 0.000000e+00 2.060778e-06 ; 0.335868 -2.060778e-06 0.000000e+00 1.083710e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 121 + O_Lyso_12 CB_Lyso_15 1 0.000000e+00 1.594548e-06 ; 0.328766 -1.594548e-06 0.000000e+00 9.056425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 122 + O_Lyso_12 CG_Lyso_15 1 0.000000e+00 5.020372e-06 ; 0.361738 -5.020372e-06 0.000000e+00 1.575054e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 123 + O_Lyso_12 CD1_Lyso_15 1 0.000000e+00 1.978243e-06 ; 0.334726 -1.978243e-06 0.000000e+00 8.605355e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 100 124 + O_Lyso_12 CD2_Lyso_15 1 0.000000e+00 1.978243e-06 ; 0.334726 -1.978243e-06 0.000000e+00 8.605355e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 100 125 + O_Lyso_12 O_Lyso_15 1 0.000000e+00 9.514460e-06 ; 0.381533 -9.514460e-06 0.000000e+00 9.397105e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 127 O_Lyso_12 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 136 O_Lyso_12 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 144 - O_Lyso_12 CZ_Lyso_18 1 0.000000e+00 1.735617e-06 ; 0.331096 -1.735617e-06 1.087500e-06 1.990625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 153 - O_Lyso_12 OH_Lyso_18 1 0.000000e+00 3.664231e-07 ; 0.290847 -3.664231e-07 1.364710e-03 3.850275e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 100 154 O_Lyso_12 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 156 O_Lyso_12 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 165 O_Lyso_12 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 100 170 @@ -15071,7 +15750,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_12 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 217 O_Lyso_12 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 224 O_Lyso_12 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 232 - O_Lyso_12 CA_Lyso_28 1 0.000000e+00 2.195775e-06 ; 0.337649 -2.195775e-06 8.030175e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 234 O_Lyso_12 C_Lyso_28 1 2.332940e-03 5.369816e-06 ; 0.363365 2.533889e-01 1.888834e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 235 O_Lyso_12 O_Lyso_28 1 1.221844e-03 1.104681e-06 ; 0.310959 3.378584e-01 9.596267e-01 2.501750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 236 O_Lyso_12 N_Lyso_29 1 1.594897e-03 3.208429e-06 ; 0.355298 1.982043e-01 6.531562e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 237 @@ -15267,15 +15945,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_13 CZ_Lyso_14 1 9.164513e-04 1.507227e-06 ; 0.343567 1.393093e-01 2.102973e-02 7.350750e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 115 N_Lyso_13 NH1_Lyso_14 1 6.615449e-04 6.979386e-07 ; 0.319063 1.567622e-01 4.072608e-02 1.994412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 116 N_Lyso_13 NH2_Lyso_14 1 6.615449e-04 6.979386e-07 ; 0.319063 1.567622e-01 4.072608e-02 1.994412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 117 - N_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.025650e-06 ; 0.316896 -1.025650e-06 4.007750e-05 1.134050e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 101 154 - N_Lyso_13 CA_Lyso_28 1 0.000000e+00 6.906390e-06 ; 0.371482 -6.906390e-06 4.590000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 234 + N_Lyso_13 C_Lyso_14 1 0.000000e+00 9.318762e-07 ; 0.314374 -9.318762e-07 0.000000e+00 5.562466e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 118 + N_Lyso_13 O_Lyso_14 1 0.000000e+00 2.556038e-07 ; 0.282248 -2.556038e-07 0.000000e+00 2.364671e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 101 119 + N_Lyso_13 N_Lyso_15 1 0.000000e+00 3.557425e-07 ; 0.290131 -3.557425e-07 0.000000e+00 9.159425e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 120 + N_Lyso_13 CA_Lyso_15 1 0.000000e+00 2.217185e-06 ; 0.337922 -2.217185e-06 0.000000e+00 6.194712e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 121 + N_Lyso_13 CB_Lyso_15 1 0.000000e+00 4.144820e-06 ; 0.356007 -4.144820e-06 0.000000e+00 3.318435e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 122 + N_Lyso_13 CG_Lyso_15 1 0.000000e+00 3.016466e-06 ; 0.346703 -3.016466e-06 0.000000e+00 7.275697e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 123 + N_Lyso_13 CD1_Lyso_15 1 0.000000e+00 2.830650e-06 ; 0.344871 -2.830650e-06 0.000000e+00 1.776240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 124 + N_Lyso_13 CD2_Lyso_15 1 0.000000e+00 2.830650e-06 ; 0.344871 -2.830650e-06 0.000000e+00 1.776240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 125 N_Lyso_13 C_Lyso_28 1 1.618572e-03 8.105540e-06 ; 0.413626 8.080202e-02 6.821655e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 235 N_Lyso_13 O_Lyso_28 1 1.904054e-03 4.135590e-06 ; 0.359868 2.191598e-01 9.775572e-02 1.112000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 101 236 N_Lyso_13 CA_Lyso_29 1 8.082840e-03 7.969320e-05 ; 0.463066 2.049494e-01 7.436797e-02 2.500500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 238 N_Lyso_13 CB_Lyso_29 1 7.613389e-03 7.921136e-05 ; 0.467235 1.829400e-01 4.869155e-02 8.435000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 239 N_Lyso_13 CG1_Lyso_29 1 4.354362e-03 1.586024e-05 ; 0.392251 2.988679e-01 4.531694e-01 2.487250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 240 N_Lyso_13 CD_Lyso_29 1 1.991864e-03 3.662598e-06 ; 0.350016 2.708134e-01 2.641252e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 242 - N_Lyso_13 CE_Lyso_60 1 0.000000e+00 4.905459e-06 ; 0.361041 -4.905459e-06 1.615850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 467 CA_Lyso_13 CB_Lyso_14 1 0.000000e+00 3.538937e-05 ; 0.425670 -3.538937e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 111 CA_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.469730e-05 ; 0.413099 -2.469730e-05 9.986087e-01 8.616627e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 112 CA_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.026775e-06 ; 0.361777 -5.026775e-06 6.289215e-01 3.026980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 113 @@ -15291,9 +15974,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_13 CG_Lyso_15 1 6.225300e-03 1.161278e-04 ; 0.514987 8.343040e-02 9.106467e-01 1.828624e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 123 CA_Lyso_13 CD1_Lyso_15 1 5.876530e-03 7.831184e-05 ; 0.486913 1.102439e-01 4.904600e-01 5.878934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 124 CA_Lyso_13 CD2_Lyso_15 1 5.876530e-03 7.831184e-05 ; 0.486913 1.102439e-01 4.904600e-01 5.878934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 125 - CA_Lyso_13 CE1_Lyso_18 1 0.000000e+00 1.506678e-05 ; 0.396432 -1.506678e-05 5.247900e-04 1.305025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 151 - CA_Lyso_13 CE2_Lyso_18 1 0.000000e+00 1.506678e-05 ; 0.396432 -1.506678e-05 5.247900e-04 1.305025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 152 - CA_Lyso_13 CZ_Lyso_18 1 0.000000e+00 1.516301e-05 ; 0.396642 -1.516301e-05 5.000775e-04 2.726225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 153 + CA_Lyso_13 C_Lyso_15 1 0.000000e+00 6.239908e-06 ; 0.368354 -6.239908e-06 0.000000e+00 2.166450e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 126 + CA_Lyso_13 O_Lyso_15 1 0.000000e+00 2.455010e-06 ; 0.340804 -2.455010e-06 0.000000e+00 3.239933e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 102 127 + CA_Lyso_13 N_Lyso_16 1 0.000000e+00 7.710191e-06 ; 0.374906 -7.710191e-06 0.000000e+00 1.619352e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 102 128 + CA_Lyso_13 CA_Lyso_16 1 0.000000e+00 2.235168e-05 ; 0.409678 -2.235168e-05 0.000000e+00 7.935257e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 129 + CA_Lyso_13 CB_Lyso_16 1 0.000000e+00 1.269209e-05 ; 0.390806 -1.269209e-05 0.000000e+00 7.034507e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 130 + CA_Lyso_13 CG_Lyso_16 1 0.000000e+00 1.239103e-05 ; 0.390025 -1.239103e-05 0.000000e+00 7.600267e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 131 + CA_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.012165e-05 ; 0.383505 -1.012165e-05 0.000000e+00 5.579525e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 132 + CA_Lyso_13 CE_Lyso_16 1 0.000000e+00 1.455952e-05 ; 0.395302 -1.455952e-05 0.000000e+00 6.591905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 133 + CA_Lyso_13 NZ_Lyso_16 1 0.000000e+00 1.536931e-05 ; 0.397089 -1.536931e-05 0.000000e+00 4.620502e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 102 134 + CA_Lyso_13 CD_Lyso_17 1 0.000000e+00 2.440712e-05 ; 0.412692 -2.440712e-05 0.000000e+00 1.732737e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 142 CA_Lyso_13 CA_Lyso_28 1 1.343428e-02 1.329261e-04 ; 0.463339 3.394365e-01 9.892146e-01 2.496750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 234 CA_Lyso_13 C_Lyso_28 1 5.439622e-03 2.178431e-05 ; 0.398501 3.395734e-01 9.918254e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 235 CA_Lyso_13 O_Lyso_28 1 1.479418e-03 1.612844e-06 ; 0.320812 3.392575e-01 9.858133e-01 2.500000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 102 236 @@ -15303,19 +15993,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_13 CG1_Lyso_29 1 4.927181e-03 1.787707e-05 ; 0.391997 3.395007e-01 9.904377e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 240 CA_Lyso_13 CG2_Lyso_29 1 1.768309e-02 2.900905e-04 ; 0.504076 2.694777e-01 2.574231e-01 2.496500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 241 CA_Lyso_13 CD_Lyso_29 1 3.942010e-03 1.151539e-05 ; 0.378089 3.373625e-01 9.505148e-01 2.500250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 242 - CA_Lyso_13 C_Lyso_29 1 0.000000e+00 1.486973e-05 ; 0.395997 -1.486973e-05 5.792725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 243 - CA_Lyso_13 CG_Lyso_60 1 0.000000e+00 3.250164e-05 ; 0.422661 -3.250164e-05 1.250787e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 465 - CA_Lyso_13 CD_Lyso_60 1 0.000000e+00 3.407179e-05 ; 0.424326 -3.407179e-05 9.056250e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 466 - CA_Lyso_13 NZ_Lyso_60 1 0.000000e+00 2.480905e-05 ; 0.413254 -2.480905e-05 3.950000e-06 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 102 468 CA_Lyso_13 CA_Lyso_63 1 8.694133e-03 2.622855e-04 ; 0.557945 7.204740e-02 5.764048e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 489 CA_Lyso_13 CB_Lyso_63 1 7.256392e-03 8.433384e-05 ; 0.475934 1.560916e-01 2.904578e-02 2.425000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 490 CB_Lyso_13 CA_Lyso_14 1 0.000000e+00 3.972479e-05 ; 0.429789 -3.972479e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 110 CB_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.299381e-04 ; 0.474400 -1.299381e-04 1.037623e-01 5.132917e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 111 CB_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.648778e-04 ; 0.503408 -2.648778e-04 9.197192e-03 1.613384e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 112 CB_Lyso_13 CD_Lyso_14 1 0.000000e+00 8.225666e-05 ; 0.456665 -8.225666e-05 2.239212e-02 3.358110e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 113 - CB_Lyso_13 CZ_Lyso_14 1 0.000000e+00 8.743954e-06 ; 0.378857 -8.743954e-06 2.867475e-04 3.456252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 115 - CB_Lyso_13 NH1_Lyso_14 1 0.000000e+00 4.807576e-06 ; 0.360435 -4.807576e-06 1.923350e-04 1.404330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 116 - CB_Lyso_13 NH2_Lyso_14 1 0.000000e+00 4.807576e-06 ; 0.360435 -4.807576e-06 1.923350e-04 1.404330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 117 + CB_Lyso_13 NE_Lyso_14 1 0.000000e+00 4.251074e-06 ; 0.356759 -4.251074e-06 0.000000e+00 4.009227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 114 + CB_Lyso_13 CZ_Lyso_14 1 0.000000e+00 7.181000e-06 ; 0.372691 -7.181000e-06 2.867475e-04 3.456252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 115 CB_Lyso_13 C_Lyso_14 1 0.000000e+00 1.030785e-05 ; 0.384088 -1.030785e-05 5.841788e-01 5.221897e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 118 CB_Lyso_13 O_Lyso_14 1 0.000000e+00 2.830551e-05 ; 0.417820 -2.830551e-05 7.983107e-03 2.061530e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 119 CB_Lyso_13 N_Lyso_15 1 0.000000e+00 2.642964e-05 ; 0.415439 -2.642964e-05 2.586753e-02 9.178956e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 120 @@ -15324,7 +16009,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_13 CG_Lyso_15 1 3.964076e-03 3.519902e-05 ; 0.455056 1.116075e-01 9.096596e-01 1.062131e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 123 CB_Lyso_13 CD1_Lyso_15 1 3.216081e-03 1.917323e-05 ; 0.425822 1.348648e-01 6.969721e-01 5.201805e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 124 CB_Lyso_13 CD2_Lyso_15 1 3.216081e-03 1.917323e-05 ; 0.425822 1.348648e-01 6.969721e-01 5.201805e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 125 - CB_Lyso_13 N_Lyso_28 1 0.000000e+00 5.428195e-06 ; 0.364101 -5.428195e-06 6.373250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 233 + CB_Lyso_13 C_Lyso_15 1 0.000000e+00 3.407988e-06 ; 0.350247 -3.407988e-06 0.000000e+00 2.352185e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 126 + CB_Lyso_13 O_Lyso_15 1 0.000000e+00 2.184811e-06 ; 0.337508 -2.184811e-06 0.000000e+00 3.457148e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 127 + CB_Lyso_13 N_Lyso_16 1 0.000000e+00 3.881600e-06 ; 0.354066 -3.881600e-06 0.000000e+00 2.077217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 128 + CB_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.481737e-05 ; 0.395881 -1.481737e-05 0.000000e+00 1.112772e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 129 + CB_Lyso_13 CB_Lyso_16 1 0.000000e+00 7.290146e-06 ; 0.373160 -7.290146e-06 0.000000e+00 7.986980e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 130 + CB_Lyso_13 CG_Lyso_16 1 0.000000e+00 8.397676e-06 ; 0.377584 -8.397676e-06 0.000000e+00 8.637620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 131 + CB_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.529813e-06 ; 0.381584 -9.529813e-06 0.000000e+00 7.741405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 132 + CB_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.463273e-06 ; 0.381361 -9.463273e-06 0.000000e+00 8.794390e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 133 + CB_Lyso_13 NZ_Lyso_16 1 0.000000e+00 6.627273e-06 ; 0.370207 -6.627273e-06 0.000000e+00 6.172162e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 103 134 + CB_Lyso_13 CG1_Lyso_17 1 0.000000e+00 1.670661e-05 ; 0.399859 -1.670661e-05 0.000000e+00 2.465690e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 140 + CB_Lyso_13 CG2_Lyso_17 1 0.000000e+00 1.162128e-05 ; 0.387946 -1.162128e-05 0.000000e+00 1.526357e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 141 + CB_Lyso_13 CD_Lyso_17 1 0.000000e+00 1.306072e-05 ; 0.391739 -1.306072e-05 0.000000e+00 3.456977e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 142 CB_Lyso_13 CA_Lyso_28 1 1.228422e-02 1.318787e-04 ; 0.469683 2.860620e-01 3.541941e-01 1.071000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 234 CB_Lyso_13 C_Lyso_28 1 6.226550e-03 3.241345e-05 ; 0.416306 2.990265e-01 4.545544e-01 2.498750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 235 CB_Lyso_13 O_Lyso_28 1 3.488240e-03 1.024832e-05 ; 0.378449 2.968246e-01 4.356971e-01 2.498250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 236 @@ -15339,15 +16035,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_13 CE_Lyso_60 1 4.356363e-03 3.055945e-05 ; 0.437526 1.552539e-01 2.858132e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 467 CB_Lyso_13 CA_Lyso_63 1 7.300838e-03 1.068782e-04 ; 0.494598 1.246798e-01 1.586994e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 489 CB_Lyso_13 CB_Lyso_63 1 3.252866e-03 1.369807e-05 ; 0.401851 1.931136e-01 5.922085e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 490 - CB_Lyso_13 N_Lyso_64 1 0.000000e+00 6.600589e-06 ; 0.370083 -6.600589e-06 7.910000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 493 - CB_Lyso_13 CA_Lyso_64 1 0.000000e+00 3.224458e-05 ; 0.422381 -3.224458e-05 1.318687e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 494 - CB_Lyso_13 CG_Lyso_64 1 0.000000e+00 1.585115e-05 ; 0.398112 -1.585115e-05 1.209925e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 496 CG_Lyso_13 O_Lyso_13 1 0.000000e+00 2.582303e-06 ; 0.342242 -2.582303e-06 1.000000e+00 9.995532e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 108 CG_Lyso_13 N_Lyso_14 1 0.000000e+00 3.501481e-06 ; 0.351038 -3.501481e-06 9.999986e-01 9.999884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 109 CG_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.522342e-05 ; 0.396774 -1.522342e-05 9.997035e-01 9.891424e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 110 CG_Lyso_13 CB_Lyso_14 1 0.000000e+00 8.115968e-05 ; 0.456154 -8.115968e-05 5.485928e-01 1.910409e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 111 CG_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.608034e-05 ; 0.414979 -2.608034e-05 4.293912e-03 8.640041e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 112 CG_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.897089e-05 ; 0.404117 -1.897089e-05 1.829662e-03 2.297200e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 113 + CG_Lyso_13 NE_Lyso_14 1 0.000000e+00 8.962802e-06 ; 0.379639 -8.962802e-06 0.000000e+00 4.777430e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 114 + CG_Lyso_13 CZ_Lyso_14 1 0.000000e+00 1.528105e-05 ; 0.396898 -1.528105e-05 0.000000e+00 4.404732e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 115 + CG_Lyso_13 NH1_Lyso_14 1 0.000000e+00 8.285350e-06 ; 0.377160 -8.285350e-06 0.000000e+00 2.661233e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 116 + CG_Lyso_13 NH2_Lyso_14 1 0.000000e+00 8.285350e-06 ; 0.377160 -8.285350e-06 0.000000e+00 2.661233e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 117 CG_Lyso_13 C_Lyso_14 1 1.558835e-03 7.823248e-06 ; 0.413775 7.765210e-02 9.337114e-01 2.095445e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 118 CG_Lyso_13 O_Lyso_14 1 0.000000e+00 1.863099e-05 ; 0.403509 -1.863099e-05 5.445573e-01 1.442074e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 119 CG_Lyso_13 N_Lyso_15 1 3.628349e-03 2.498165e-05 ; 0.436166 1.317459e-01 7.570948e-01 6.000033e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 120 @@ -15356,6 +16053,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CG_Lyso_15 1 1.525580e-03 5.071459e-06 ; 0.386322 1.147300e-01 9.900315e-01 1.088563e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 123 CG_Lyso_13 CD1_Lyso_15 1 1.145158e-03 2.238929e-06 ; 0.353614 1.464302e-01 9.943076e-01 5.940286e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 124 CG_Lyso_13 CD2_Lyso_15 1 1.145158e-03 2.238929e-06 ; 0.353614 1.464302e-01 9.943076e-01 5.940286e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 125 + CG_Lyso_13 C_Lyso_15 1 0.000000e+00 7.242513e-06 ; 0.372956 -7.242513e-06 0.000000e+00 1.633165e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 126 + CG_Lyso_13 O_Lyso_15 1 0.000000e+00 6.061926e-06 ; 0.367466 -6.061926e-06 0.000000e+00 2.786727e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 127 + CG_Lyso_13 N_Lyso_16 1 0.000000e+00 7.733001e-06 ; 0.374998 -7.733001e-06 0.000000e+00 1.651572e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 128 + CG_Lyso_13 CA_Lyso_16 1 0.000000e+00 3.043187e-05 ; 0.420350 -3.043187e-05 0.000000e+00 1.293260e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 129 + CG_Lyso_13 CB_Lyso_16 1 0.000000e+00 1.666167e-05 ; 0.399770 -1.666167e-05 0.000000e+00 9.233035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 130 + CG_Lyso_13 CG_Lyso_16 1 0.000000e+00 1.646338e-05 ; 0.399371 -1.646338e-05 0.000000e+00 1.228799e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 131 + CG_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.772531e-05 ; 0.401837 -1.772531e-05 0.000000e+00 1.200579e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 132 + CG_Lyso_13 CE_Lyso_16 1 0.000000e+00 1.803092e-05 ; 0.402409 -1.803092e-05 0.000000e+00 1.533310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 133 + CG_Lyso_13 NZ_Lyso_16 1 0.000000e+00 9.493610e-06 ; 0.381463 -9.493610e-06 0.000000e+00 1.079727e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 104 134 + CG_Lyso_13 CB_Lyso_17 1 0.000000e+00 7.361571e-05 ; 0.452461 -7.361571e-05 0.000000e+00 3.220855e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 139 + CG_Lyso_13 CG1_Lyso_17 1 0.000000e+00 1.323240e-05 ; 0.392166 -1.323240e-05 0.000000e+00 5.635915e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 140 + CG_Lyso_13 CG2_Lyso_17 1 0.000000e+00 2.681631e-05 ; 0.415942 -2.681631e-05 0.000000e+00 3.365940e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 141 + CG_Lyso_13 CD_Lyso_17 1 0.000000e+00 1.216935e-05 ; 0.389439 -1.216935e-05 0.000000e+00 7.217542e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 142 + CG_Lyso_13 OH_Lyso_18 1 0.000000e+00 5.815258e-06 ; 0.366196 -5.815258e-06 0.000000e+00 1.577692e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 104 154 CG_Lyso_13 CA_Lyso_28 1 1.087306e-02 8.735500e-05 ; 0.447530 3.383422e-01 9.686022e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 234 CG_Lyso_13 C_Lyso_28 1 9.256159e-03 6.367518e-05 ; 0.436104 3.363810e-01 9.327295e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 235 CG_Lyso_13 O_Lyso_28 1 6.322751e-03 3.059388e-05 ; 0.411265 3.266763e-01 7.738447e-01 2.500250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 236 @@ -15364,8 +16075,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CB_Lyso_29 1 3.115480e-02 7.460968e-04 ; 0.536881 3.252332e-01 7.526521e-01 9.454500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 239 CG_Lyso_13 CG1_Lyso_29 1 6.987825e-03 3.594973e-05 ; 0.415488 3.395693e-01 9.917460e-01 7.013750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 240 CG_Lyso_13 CD_Lyso_29 1 7.345406e-03 3.988340e-05 ; 0.419240 3.382046e-01 9.660415e-01 1.452750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 242 - CG_Lyso_13 C_Lyso_59 1 0.000000e+00 2.456274e-05 ; 0.412911 -2.456274e-05 4.495000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 460 - CG_Lyso_13 N_Lyso_60 1 0.000000e+00 8.763883e-06 ; 0.378929 -8.763883e-06 5.160350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 462 CG_Lyso_13 CA_Lyso_60 1 2.386178e-02 4.251668e-04 ; 0.511065 3.348007e-01 9.047931e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 463 CG_Lyso_13 CB_Lyso_60 1 1.881776e-02 2.838453e-04 ; 0.497072 3.118849e-01 5.821607e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 464 CG_Lyso_13 CG_Lyso_60 1 1.393619e-02 1.459932e-04 ; 0.467769 3.325792e-01 8.669306e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 465 @@ -15373,7 +16082,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CE_Lyso_60 1 1.084071e-02 1.152539e-04 ; 0.468921 2.549175e-01 1.945216e-01 4.733500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 467 CG_Lyso_13 NZ_Lyso_60 1 5.037573e-03 5.369734e-05 ; 0.469125 1.181490e-01 1.399578e-02 5.560000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 104 468 CG_Lyso_13 O_Lyso_60 1 2.786157e-03 2.069033e-05 ; 0.441700 9.379587e-02 8.759492e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 470 - CG_Lyso_13 N_Lyso_63 1 0.000000e+00 1.406927e-05 ; 0.394175 -1.406927e-05 5.280000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 488 CG_Lyso_13 CA_Lyso_63 1 2.868042e-02 6.436236e-04 ; 0.531098 3.195060e-01 6.741125e-01 4.105500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 489 CG_Lyso_13 CB_Lyso_63 1 6.236671e-03 2.863604e-05 ; 0.407687 3.395726e-01 9.918103e-01 7.503500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 490 CG_Lyso_13 C_Lyso_63 1 5.037293e-03 3.770184e-05 ; 0.442277 1.682565e-01 3.670663e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 491 @@ -15382,22 +16090,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CA_Lyso_64 1 9.598264e-03 1.389432e-04 ; 0.493675 1.657632e-01 3.498707e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 494 CG_Lyso_13 CB_Lyso_64 1 8.392355e-03 1.280187e-04 ; 0.498003 1.375417e-01 2.032644e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 495 CG_Lyso_13 CG_Lyso_64 1 5.744278e-03 4.950561e-05 ; 0.452797 1.666313e-01 3.557643e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 496 - CG_Lyso_13 OE1_Lyso_64 1 0.000000e+00 3.468919e-06 ; 0.350765 -3.468919e-06 1.170712e-03 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 104 498 - CG_Lyso_13 OE2_Lyso_64 1 0.000000e+00 3.468919e-06 ; 0.350765 -3.468919e-06 1.170712e-03 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 104 499 - CG_Lyso_13 CA_Lyso_67 1 0.000000e+00 6.744755e-05 ; 0.449173 -6.744755e-05 1.192980e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 520 CG_Lyso_13 CB_Lyso_67 1 6.839710e-03 8.917908e-05 ; 0.485144 1.311452e-01 1.797241e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 521 CG_Lyso_13 CG_Lyso_67 1 3.851464e-03 3.829087e-05 ; 0.463708 9.684929e-02 9.289585e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 522 CG_Lyso_13 CD1_Lyso_67 1 3.323332e-03 1.985370e-05 ; 0.425969 1.390740e-01 2.093471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 523 CG_Lyso_13 CD2_Lyso_67 1 3.323332e-03 1.985370e-05 ; 0.425969 1.390740e-01 2.093471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 524 CG_Lyso_13 CE1_Lyso_67 1 3.641698e-03 3.077574e-05 ; 0.451319 1.077307e-01 1.145333e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 525 CG_Lyso_13 CE2_Lyso_67 1 3.641698e-03 3.077574e-05 ; 0.451319 1.077307e-01 1.145333e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 526 - CG_Lyso_13 CZ_Lyso_67 1 0.000000e+00 1.653407e-05 ; 0.399514 -1.653407e-05 2.515125e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 527 CD1_Lyso_13 C_Lyso_13 1 0.000000e+00 2.452917e-06 ; 0.340780 -2.452917e-06 9.971045e-01 9.525231e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 107 CD1_Lyso_13 O_Lyso_13 1 4.615254e-04 7.502962e-07 ; 0.342904 7.097386e-02 6.860228e-01 1.750701e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 108 CD1_Lyso_13 N_Lyso_14 1 0.000000e+00 2.697789e-06 ; 0.343493 -2.697789e-06 9.191134e-01 2.942198e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 109 CD1_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.163395e-05 ; 0.387981 -1.163395e-05 9.119856e-01 2.414231e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 110 CD1_Lyso_13 CB_Lyso_14 1 0.000000e+00 5.131068e-06 ; 0.362396 -5.131068e-06 3.117498e-03 1.984900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 111 - CD1_Lyso_13 CD_Lyso_14 1 0.000000e+00 2.439844e-05 ; 0.412680 -2.439844e-05 2.980000e-06 4.474462e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 113 + CD1_Lyso_13 CG_Lyso_14 1 0.000000e+00 8.485580e-06 ; 0.377912 -8.485580e-06 0.000000e+00 2.614595e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 112 + CD1_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.333389e-06 ; 0.363566 -5.333389e-06 0.000000e+00 8.106292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 113 CD1_Lyso_13 C_Lyso_14 1 2.093981e-03 8.141087e-06 ; 0.396538 1.346490e-01 7.146341e-01 5.355823e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 118 CD1_Lyso_13 O_Lyso_14 1 7.880076e-04 1.402796e-06 ; 0.348132 1.106640e-01 4.451859e-01 5.293284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 119 CD1_Lyso_13 N_Lyso_15 1 2.864522e-03 1.573225e-05 ; 0.420039 1.303928e-01 1.757227e-01 1.429351e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 120 @@ -15406,7 +16111,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CG_Lyso_15 1 1.982965e-03 6.674819e-06 ; 0.387128 1.472755e-01 9.571517e-01 5.626054e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 123 CD1_Lyso_13 CD1_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 124 CD1_Lyso_13 CD2_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 125 - CD1_Lyso_13 C_Lyso_27 1 0.000000e+00 1.054877e-05 ; 0.384828 -1.054877e-05 4.550000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 231 + CD1_Lyso_13 C_Lyso_15 1 0.000000e+00 1.994372e-06 ; 0.334953 -1.994372e-06 0.000000e+00 6.189310e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 126 + CD1_Lyso_13 O_Lyso_15 1 0.000000e+00 2.824690e-06 ; 0.344811 -2.824690e-06 0.000000e+00 1.423057e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 127 + CD1_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.034676e-05 ; 0.384209 -1.034676e-05 0.000000e+00 7.291342e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 129 + CD1_Lyso_13 CB_Lyso_16 1 0.000000e+00 5.891200e-06 ; 0.366593 -5.891200e-06 0.000000e+00 5.688412e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 130 + CD1_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.541406e-06 ; 0.374215 -7.541406e-06 0.000000e+00 7.575752e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 131 + CD1_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.580023e-06 ; 0.381751 -9.580023e-06 0.000000e+00 9.459807e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 132 + CD1_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.940752e-06 ; 0.382929 -9.940752e-06 0.000000e+00 1.148444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 133 + CD1_Lyso_13 NZ_Lyso_16 1 0.000000e+00 5.140722e-06 ; 0.362453 -5.140722e-06 0.000000e+00 8.934212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 105 134 + CD1_Lyso_13 CB_Lyso_17 1 0.000000e+00 2.662549e-05 ; 0.415695 -2.662549e-05 0.000000e+00 3.193495e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 139 + CD1_Lyso_13 CG1_Lyso_17 1 0.000000e+00 9.983485e-06 ; 0.383066 -9.983485e-06 0.000000e+00 6.068075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 140 + CD1_Lyso_13 CG2_Lyso_17 1 0.000000e+00 9.545259e-06 ; 0.381636 -9.545259e-06 0.000000e+00 2.968682e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 141 + CD1_Lyso_13 CD_Lyso_17 1 0.000000e+00 8.255846e-06 ; 0.377048 -8.255846e-06 0.000000e+00 7.613540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 142 + CD1_Lyso_13 OH_Lyso_18 1 0.000000e+00 2.147638e-06 ; 0.337026 -2.147638e-06 0.000000e+00 1.800395e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 105 154 CD1_Lyso_13 N_Lyso_28 1 5.536008e-03 2.917577e-05 ; 0.417162 2.626099e-01 2.255555e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 233 CD1_Lyso_13 CA_Lyso_28 1 1.625330e-03 1.967854e-06 ; 0.326469 3.356065e-01 9.189317e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 234 CD1_Lyso_13 C_Lyso_28 1 1.596135e-03 1.899862e-06 ; 0.325543 3.352409e-01 9.124896e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 235 @@ -15417,7 +16134,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CG1_Lyso_29 1 1.748425e-03 2.267214e-06 ; 0.330223 3.370867e-01 9.454831e-01 5.368000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 240 CD1_Lyso_13 CD_Lyso_29 1 2.593788e-03 4.992736e-06 ; 0.352696 3.368763e-01 9.416634e-01 1.430175e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 242 CD1_Lyso_13 CD_Lyso_58 1 3.897215e-03 3.288987e-05 ; 0.451216 1.154481e-01 1.328696e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 452 - CD1_Lyso_13 O_Lyso_59 1 0.000000e+00 2.152215e-06 ; 0.337086 -2.152215e-06 8.590000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 461 CD1_Lyso_13 N_Lyso_60 1 3.477711e-03 2.081667e-05 ; 0.426108 1.452499e-01 2.357646e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 462 CD1_Lyso_13 CA_Lyso_60 1 6.179950e-03 2.839309e-05 ; 0.407729 3.362770e-01 9.308661e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 463 CD1_Lyso_13 CB_Lyso_60 1 2.481806e-03 6.497894e-06 ; 0.371251 2.369753e-01 1.377289e-01 1.439250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 464 @@ -15427,7 +16143,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 NZ_Lyso_60 1 3.352474e-03 1.316218e-05 ; 0.397186 2.134731e-01 8.762294e-02 4.996500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 105 468 CD1_Lyso_13 C_Lyso_60 1 3.113665e-03 1.860138e-05 ; 0.425970 1.302983e-01 1.768188e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 469 CD1_Lyso_13 O_Lyso_60 1 1.021141e-03 1.853638e-06 ; 0.349266 1.406329e-01 2.157221e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 470 - CD1_Lyso_13 N_Lyso_63 1 0.000000e+00 5.780746e-06 ; 0.366015 -5.780746e-06 1.027500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 488 CD1_Lyso_13 CA_Lyso_63 1 1.265398e-02 1.189869e-04 ; 0.459422 3.364304e-01 9.336176e-01 4.998500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 489 CD1_Lyso_13 CB_Lyso_63 1 1.815129e-03 2.429106e-06 ; 0.331963 3.390849e-01 9.825445e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 490 CD1_Lyso_13 C_Lyso_63 1 2.024264e-03 5.864866e-06 ; 0.377571 1.746691e-01 4.152733e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 491 @@ -15437,7 +16152,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CB_Lyso_64 1 2.564603e-03 1.137001e-05 ; 0.405313 1.446171e-01 2.329112e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 495 CD1_Lyso_13 CG_Lyso_64 1 9.097426e-04 1.233692e-06 ; 0.332696 1.677145e-01 3.632575e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 496 CD1_Lyso_13 CD_Lyso_64 1 1.883177e-03 6.798153e-06 ; 0.391667 1.304161e-01 1.772202e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 497 - CD1_Lyso_13 C_Lyso_64 1 0.000000e+00 8.498181e-06 ; 0.377958 -8.498181e-06 7.777500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 500 CD1_Lyso_13 CA_Lyso_67 1 5.091938e-03 6.309271e-05 ; 0.481042 1.027370e-01 1.040399e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 520 CD1_Lyso_13 CB_Lyso_67 1 1.328226e-03 3.273695e-06 ; 0.367531 1.347242e-01 1.925376e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 521 CD1_Lyso_13 CG_Lyso_67 1 1.394080e-03 3.896906e-06 ; 0.375323 1.246797e-01 1.586989e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 522 @@ -15445,22 +16159,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CD2_Lyso_67 1 8.476815e-04 1.348432e-06 ; 0.341664 1.332222e-01 1.870525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 524 CD1_Lyso_13 CE1_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 525 CD1_Lyso_13 CE2_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 526 - CD1_Lyso_13 CZ_Lyso_67 1 0.000000e+00 4.819598e-06 ; 0.360510 -4.819598e-06 1.265982e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 527 CD2_Lyso_13 C_Lyso_13 1 0.000000e+00 2.452917e-06 ; 0.340780 -2.452917e-06 9.971045e-01 9.525231e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 107 CD2_Lyso_13 O_Lyso_13 1 4.615254e-04 7.502962e-07 ; 0.342904 7.097386e-02 6.860228e-01 1.750701e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 108 CD2_Lyso_13 N_Lyso_14 1 0.000000e+00 2.697789e-06 ; 0.343493 -2.697789e-06 9.191134e-01 2.942198e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 109 CD2_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.163395e-05 ; 0.387981 -1.163395e-05 9.119856e-01 2.414231e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 110 CD2_Lyso_13 CB_Lyso_14 1 0.000000e+00 5.131068e-06 ; 0.362396 -5.131068e-06 3.117498e-03 1.984900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 111 - CD2_Lyso_13 CD_Lyso_14 1 0.000000e+00 2.439844e-05 ; 0.412680 -2.439844e-05 2.980000e-06 4.474462e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 113 + CD2_Lyso_13 CG_Lyso_14 1 0.000000e+00 8.485580e-06 ; 0.377912 -8.485580e-06 0.000000e+00 2.614595e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 112 + CD2_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.333389e-06 ; 0.363566 -5.333389e-06 0.000000e+00 8.106292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 113 CD2_Lyso_13 C_Lyso_14 1 2.093981e-03 8.141087e-06 ; 0.396538 1.346490e-01 7.146341e-01 5.355823e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 118 CD2_Lyso_13 O_Lyso_14 1 7.880076e-04 1.402796e-06 ; 0.348132 1.106640e-01 4.451859e-01 5.293284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 119 CD2_Lyso_13 N_Lyso_15 1 2.864522e-03 1.573225e-05 ; 0.420039 1.303928e-01 1.757227e-01 1.429351e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 120 CD2_Lyso_13 CA_Lyso_15 1 8.137744e-03 1.085977e-04 ; 0.487027 1.524500e-01 5.507370e-01 2.930381e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 121 CD2_Lyso_13 CB_Lyso_15 1 3.499683e-03 4.061399e-05 ; 0.475818 7.539140e-02 1.203309e-01 2.820547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 122 CD2_Lyso_13 CG_Lyso_15 1 1.982965e-03 6.674819e-06 ; 0.387128 1.472755e-01 9.571517e-01 5.626054e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 123 - CD2_Lyso_13 CD1_Lyso_15 1 1.294444e-03 2.404654e-06 ; 0.350613 1.742022e-01 9.629786e-01 3.371426e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 124 + CD2_Lyso_13 CD1_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 124 CD2_Lyso_13 CD2_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 125 - CD2_Lyso_13 C_Lyso_27 1 0.000000e+00 1.054877e-05 ; 0.384828 -1.054877e-05 4.550000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 231 + CD2_Lyso_13 C_Lyso_15 1 0.000000e+00 1.994372e-06 ; 0.334953 -1.994372e-06 0.000000e+00 6.189310e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 126 + CD2_Lyso_13 O_Lyso_15 1 0.000000e+00 2.824690e-06 ; 0.344811 -2.824690e-06 0.000000e+00 1.423057e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 127 + CD2_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.034676e-05 ; 0.384209 -1.034676e-05 0.000000e+00 7.291342e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 129 + CD2_Lyso_13 CB_Lyso_16 1 0.000000e+00 5.891200e-06 ; 0.366593 -5.891200e-06 0.000000e+00 5.688412e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 130 + CD2_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.541406e-06 ; 0.374215 -7.541406e-06 0.000000e+00 7.575752e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 131 + CD2_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.580023e-06 ; 0.381751 -9.580023e-06 0.000000e+00 9.459807e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 132 + CD2_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.940752e-06 ; 0.382929 -9.940752e-06 0.000000e+00 1.148444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 133 + CD2_Lyso_13 NZ_Lyso_16 1 0.000000e+00 5.140722e-06 ; 0.362453 -5.140722e-06 0.000000e+00 8.934212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 106 134 + CD2_Lyso_13 CB_Lyso_17 1 0.000000e+00 2.662549e-05 ; 0.415695 -2.662549e-05 0.000000e+00 3.193495e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 139 + CD2_Lyso_13 CG1_Lyso_17 1 0.000000e+00 9.983485e-06 ; 0.383066 -9.983485e-06 0.000000e+00 6.068075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 140 + CD2_Lyso_13 CG2_Lyso_17 1 0.000000e+00 9.545259e-06 ; 0.381636 -9.545259e-06 0.000000e+00 2.968682e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 141 + CD2_Lyso_13 CD_Lyso_17 1 0.000000e+00 8.255846e-06 ; 0.377048 -8.255846e-06 0.000000e+00 7.613540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 142 + CD2_Lyso_13 OH_Lyso_18 1 0.000000e+00 2.147638e-06 ; 0.337026 -2.147638e-06 0.000000e+00 1.800395e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 106 154 CD2_Lyso_13 N_Lyso_28 1 5.536008e-03 2.917577e-05 ; 0.417162 2.626099e-01 2.255555e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 233 CD2_Lyso_13 CA_Lyso_28 1 1.625330e-03 1.967854e-06 ; 0.326469 3.356065e-01 9.189317e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 234 CD2_Lyso_13 C_Lyso_28 1 1.596135e-03 1.899862e-06 ; 0.325543 3.352409e-01 9.124896e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 235 @@ -15471,7 +16197,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CG1_Lyso_29 1 1.748425e-03 2.267214e-06 ; 0.330223 3.370867e-01 9.454831e-01 5.368000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 240 CD2_Lyso_13 CD_Lyso_29 1 2.593788e-03 4.992736e-06 ; 0.352696 3.368763e-01 9.416634e-01 1.430175e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 242 CD2_Lyso_13 CD_Lyso_58 1 3.897215e-03 3.288987e-05 ; 0.451216 1.154481e-01 1.328696e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 452 - CD2_Lyso_13 O_Lyso_59 1 0.000000e+00 2.152215e-06 ; 0.337086 -2.152215e-06 8.590000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 461 CD2_Lyso_13 N_Lyso_60 1 3.477711e-03 2.081667e-05 ; 0.426108 1.452499e-01 2.357646e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 462 CD2_Lyso_13 CA_Lyso_60 1 6.179950e-03 2.839309e-05 ; 0.407729 3.362770e-01 9.308661e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 463 CD2_Lyso_13 CB_Lyso_60 1 2.481806e-03 6.497894e-06 ; 0.371251 2.369753e-01 1.377289e-01 1.439250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 464 @@ -15481,7 +16206,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 NZ_Lyso_60 1 3.352474e-03 1.316218e-05 ; 0.397186 2.134731e-01 8.762294e-02 4.996500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 106 468 CD2_Lyso_13 C_Lyso_60 1 3.113665e-03 1.860138e-05 ; 0.425970 1.302983e-01 1.768188e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 469 CD2_Lyso_13 O_Lyso_60 1 1.021141e-03 1.853638e-06 ; 0.349266 1.406329e-01 2.157221e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 470 - CD2_Lyso_13 N_Lyso_63 1 0.000000e+00 5.780746e-06 ; 0.366015 -5.780746e-06 1.027500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 488 CD2_Lyso_13 CA_Lyso_63 1 1.265398e-02 1.189869e-04 ; 0.459422 3.364304e-01 9.336176e-01 4.998500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 489 CD2_Lyso_13 CB_Lyso_63 1 1.815129e-03 2.429106e-06 ; 0.331963 3.390849e-01 9.825445e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 490 CD2_Lyso_13 C_Lyso_63 1 2.024264e-03 5.864866e-06 ; 0.377571 1.746691e-01 4.152733e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 491 @@ -15491,7 +16215,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CB_Lyso_64 1 2.564603e-03 1.137001e-05 ; 0.405313 1.446171e-01 2.329112e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 495 CD2_Lyso_13 CG_Lyso_64 1 9.097426e-04 1.233692e-06 ; 0.332696 1.677145e-01 3.632575e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 496 CD2_Lyso_13 CD_Lyso_64 1 1.883177e-03 6.798153e-06 ; 0.391667 1.304161e-01 1.772202e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 497 - CD2_Lyso_13 C_Lyso_64 1 0.000000e+00 8.498181e-06 ; 0.377958 -8.498181e-06 7.777500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 500 CD2_Lyso_13 CA_Lyso_67 1 5.091938e-03 6.309271e-05 ; 0.481042 1.027370e-01 1.040399e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 520 CD2_Lyso_13 CB_Lyso_67 1 1.328226e-03 3.273695e-06 ; 0.367531 1.347242e-01 1.925376e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 521 CD2_Lyso_13 CG_Lyso_67 1 1.394080e-03 3.896906e-06 ; 0.375323 1.246797e-01 1.586989e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 522 @@ -15499,7 +16222,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CD2_Lyso_67 1 8.476815e-04 1.348432e-06 ; 0.341664 1.332222e-01 1.870525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 524 CD2_Lyso_13 CE1_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 525 CD2_Lyso_13 CE2_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 526 - CD2_Lyso_13 CZ_Lyso_67 1 0.000000e+00 4.819598e-06 ; 0.360510 -4.819598e-06 1.265982e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 527 C_Lyso_13 CG_Lyso_14 1 0.000000e+00 3.519829e-06 ; 0.351191 -3.519829e-06 1.000000e+00 9.995804e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 112 C_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.202583e-06 ; 0.321127 -1.202583e-06 8.617055e-01 4.249060e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 113 C_Lyso_13 NE_Lyso_14 1 3.843773e-04 4.453226e-07 ; 0.324080 8.294321e-02 1.052013e-01 2.132392e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 114 @@ -15513,20 +16235,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_13 CG_Lyso_15 1 2.042945e-03 1.426168e-05 ; 0.437172 7.316148e-02 9.009351e-01 2.204373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 123 C_Lyso_13 CD1_Lyso_15 1 1.525069e-03 7.924256e-06 ; 0.416177 7.337706e-02 2.908965e-01 7.088077e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 124 C_Lyso_13 CD2_Lyso_15 1 1.525069e-03 7.924256e-06 ; 0.416177 7.337706e-02 2.908965e-01 7.088077e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 125 - C_Lyso_13 CE1_Lyso_18 1 0.000000e+00 3.744248e-06 ; 0.353005 -3.744248e-06 8.052000e-05 5.947750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 151 - C_Lyso_13 CE2_Lyso_18 1 0.000000e+00 3.744248e-06 ; 0.353005 -3.744248e-06 8.052000e-05 5.947750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 152 - C_Lyso_13 CZ_Lyso_18 1 0.000000e+00 3.466158e-06 ; 0.350742 -3.466158e-06 1.621725e-04 6.133000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 153 - C_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.433970e-06 ; 0.325870 -1.433970e-06 2.704375e-04 2.794600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 107 154 - C_Lyso_13 N_Lyso_28 1 0.000000e+00 1.982985e-06 ; 0.334793 -1.982985e-06 1.836675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 233 + C_Lyso_13 C_Lyso_15 1 0.000000e+00 1.436153e-06 ; 0.325912 -1.436153e-06 0.000000e+00 3.321174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 126 + C_Lyso_13 O_Lyso_15 1 0.000000e+00 5.103964e-07 ; 0.298992 -5.103964e-07 0.000000e+00 2.801824e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 107 127 + C_Lyso_13 N_Lyso_16 1 0.000000e+00 1.656710e-06 ; 0.329815 -1.656710e-06 0.000000e+00 2.744865e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 128 + C_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.537927e-05 ; 0.397110 -1.537927e-05 0.000000e+00 4.627032e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 129 + C_Lyso_13 CB_Lyso_16 1 0.000000e+00 7.181767e-06 ; 0.372694 -7.181767e-06 0.000000e+00 3.458990e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 130 + C_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.484241e-06 ; 0.373978 -7.484241e-06 0.000000e+00 4.727560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 131 + C_Lyso_13 CD_Lyso_16 1 0.000000e+00 6.860009e-06 ; 0.371273 -6.860009e-06 0.000000e+00 2.480910e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 132 + C_Lyso_13 CE_Lyso_16 1 0.000000e+00 7.083101e-06 ; 0.372265 -7.083101e-06 0.000000e+00 3.123837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 133 + C_Lyso_13 NZ_Lyso_16 1 0.000000e+00 2.780501e-06 ; 0.344358 -2.780501e-06 0.000000e+00 2.285460e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 107 134 C_Lyso_13 CA_Lyso_28 1 9.241765e-03 7.005961e-05 ; 0.443219 3.047770e-01 5.077407e-01 1.949500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 234 C_Lyso_13 C_Lyso_28 1 6.604177e-03 3.436911e-05 ; 0.416286 3.172555e-01 6.455429e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 235 C_Lyso_13 O_Lyso_28 1 2.060380e-03 3.165455e-06 ; 0.339689 3.352730e-01 9.130535e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 107 236 - C_Lyso_13 N_Lyso_29 1 0.000000e+00 1.818749e-06 ; 0.332390 -1.818749e-06 3.745025e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 237 C_Lyso_13 CA_Lyso_29 1 5.762097e-03 8.741426e-05 ; 0.497546 9.495521e-02 8.957102e-03 7.907500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 238 C_Lyso_13 CG1_Lyso_29 1 8.048235e-03 7.714573e-05 ; 0.460895 2.099082e-01 8.181379e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 240 C_Lyso_13 CD_Lyso_29 1 4.894957e-03 3.484116e-05 ; 0.438589 1.719274e-01 3.939329e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 242 - C_Lyso_13 CD_Lyso_60 1 0.000000e+00 7.360239e-06 ; 0.373457 -7.360239e-06 4.991700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 466 - C_Lyso_13 CE_Lyso_60 1 0.000000e+00 7.358495e-06 ; 0.373450 -7.358495e-06 5.000700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 467 O_Lyso_13 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 108 O_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.377918e-05 ; 0.393491 -1.377918e-05 9.999960e-01 9.999546e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 111 O_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.407204e-06 ; 0.340246 -2.407204e-06 9.827977e-01 6.498728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 112 @@ -15543,8 +16266,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 CG_Lyso_15 1 0.000000e+00 4.901999e-06 ; 0.361020 -4.901999e-06 5.529718e-01 2.316592e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 108 123 O_Lyso_13 CD1_Lyso_15 1 0.000000e+00 5.052947e-06 ; 0.361933 -5.052947e-06 1.275714e-01 9.990718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 124 O_Lyso_13 CD2_Lyso_15 1 0.000000e+00 5.052947e-06 ; 0.361933 -5.052947e-06 1.275714e-01 9.990718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 125 - O_Lyso_13 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 127 - O_Lyso_13 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 136 + O_Lyso_13 C_Lyso_15 1 0.000000e+00 4.583534e-07 ; 0.296324 -4.583534e-07 0.000000e+00 2.117661e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 108 126 + O_Lyso_13 O_Lyso_15 1 0.000000e+00 6.342747e-06 ; 0.368856 -6.342747e-06 0.000000e+00 8.037087e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 127 + O_Lyso_13 N_Lyso_16 1 0.000000e+00 5.706857e-07 ; 0.301786 -5.706857e-07 0.000000e+00 4.964562e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 108 128 + O_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.993774e-06 ; 0.334945 -1.993774e-06 0.000000e+00 7.877405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 108 129 + O_Lyso_13 CB_Lyso_16 1 0.000000e+00 2.095159e-06 ; 0.336332 -2.095159e-06 0.000000e+00 6.804860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 130 + O_Lyso_13 CG_Lyso_16 1 0.000000e+00 2.553724e-06 ; 0.341925 -2.553724e-06 0.000000e+00 8.430405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 131 + O_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.208451e-06 ; 0.321257 -1.208451e-06 0.000000e+00 5.645172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 132 + O_Lyso_13 CE_Lyso_16 1 0.000000e+00 2.860256e-06 ; 0.345171 -2.860256e-06 0.000000e+00 6.404972e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 133 + O_Lyso_13 NZ_Lyso_16 1 0.000000e+00 9.717087e-07 ; 0.315472 -9.717087e-07 0.000000e+00 4.545662e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 108 134 + O_Lyso_13 O_Lyso_16 1 0.000000e+00 3.554496e-06 ; 0.351478 -3.554496e-06 0.000000e+00 4.828412e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 136 O_Lyso_13 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 144 O_Lyso_13 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 156 O_Lyso_13 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 165 @@ -15560,7 +16291,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 217 O_Lyso_13 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 224 O_Lyso_13 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 232 - O_Lyso_13 CA_Lyso_28 1 0.000000e+00 2.531972e-06 ; 0.341682 -2.531972e-06 2.696525e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 234 O_Lyso_13 O_Lyso_28 1 7.281001e-03 4.886683e-05 ; 0.434314 2.712114e-01 2.661558e-01 1.412750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 236 O_Lyso_13 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 244 O_Lyso_13 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 248 @@ -15600,9 +16330,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 446 O_Lyso_13 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 454 O_Lyso_13 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 461 - O_Lyso_13 CD_Lyso_60 1 0.000000e+00 2.342250e-06 ; 0.339471 -2.342250e-06 4.991675e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 466 - O_Lyso_13 CE_Lyso_60 1 0.000000e+00 2.341994e-06 ; 0.339468 -2.341994e-06 4.995825e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 467 - O_Lyso_13 NZ_Lyso_60 1 0.000000e+00 1.005075e-06 ; 0.316361 -1.005075e-06 3.507225e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 108 468 O_Lyso_13 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 470 O_Lyso_13 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 475 O_Lyso_13 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 476 @@ -15610,7 +16337,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 484 O_Lyso_13 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 485 O_Lyso_13 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 487 - O_Lyso_13 CB_Lyso_63 1 0.000000e+00 1.747378e-06 ; 0.331283 -1.747378e-06 4.998275e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 490 O_Lyso_13 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 492 O_Lyso_13 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 498 O_Lyso_13 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 499 @@ -15750,6 +16476,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_14 CG_Lyso_15 1 2.383603e-03 1.854338e-05 ; 0.445136 7.659827e-02 8.512744e-01 1.949575e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 123 N_Lyso_14 CD1_Lyso_15 1 2.151603e-03 1.191233e-05 ; 0.420603 9.715549e-02 1.787886e-01 2.756856e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 124 N_Lyso_14 CD2_Lyso_15 1 2.151603e-03 1.191233e-05 ; 0.420603 9.715549e-02 1.787886e-01 2.756856e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 125 + N_Lyso_14 C_Lyso_15 1 0.000000e+00 8.876116e-07 ; 0.313102 -8.876116e-07 0.000000e+00 4.678957e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 126 + N_Lyso_14 O_Lyso_15 1 0.000000e+00 2.365128e-07 ; 0.280428 -2.365128e-07 0.000000e+00 1.988434e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 109 127 + N_Lyso_14 N_Lyso_16 1 0.000000e+00 9.394215e-07 ; 0.314585 -9.394215e-07 0.000000e+00 2.327017e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 109 128 + N_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.547140e-06 ; 0.327940 -1.547140e-06 0.000000e+00 1.711772e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 109 134 N_Lyso_14 CE1_Lyso_18 1 3.651623e-03 1.542970e-05 ; 0.402080 2.160500e-01 9.207738e-02 2.440250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 151 N_Lyso_14 CE2_Lyso_18 1 3.651623e-03 1.542970e-05 ; 0.402080 2.160500e-01 9.207738e-02 2.440250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 152 N_Lyso_14 N_Lyso_28 1 3.438672e-03 1.158220e-05 ; 0.387169 2.552292e-01 1.956919e-01 1.412500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 109 233 @@ -15757,7 +16487,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_14 C_Lyso_28 1 2.461488e-03 4.472688e-06 ; 0.349324 3.386621e-01 9.745846e-01 2.499750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 235 N_Lyso_14 O_Lyso_28 1 4.501554e-04 1.492617e-07 ; 0.263086 3.394036e-01 9.885899e-01 2.501000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 109 236 N_Lyso_14 CA_Lyso_29 1 8.681052e-03 9.973869e-05 ; 0.475024 1.888953e-01 5.460369e-02 1.730000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 238 - N_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.345439e-05 ; 0.392710 -1.345439e-05 8.980000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 239 N_Lyso_14 CG1_Lyso_29 1 4.003468e-03 2.988166e-05 ; 0.442074 1.340936e-01 1.902155e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 109 240 N_Lyso_14 CD_Lyso_29 1 2.462797e-03 1.461268e-05 ; 0.425484 1.037689e-01 1.061264e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 242 CA_Lyso_14 NE_Lyso_14 1 0.000000e+00 3.769835e-06 ; 0.353205 -3.769835e-06 9.999728e-01 9.995646e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 114 @@ -15769,16 +16498,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_14 CD1_Lyso_15 1 0.000000e+00 2.204265e-05 ; 0.409203 -2.204265e-05 9.930312e-01 5.022739e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 124 CA_Lyso_14 CD2_Lyso_15 1 0.000000e+00 2.204265e-05 ; 0.409203 -2.204265e-05 9.930312e-01 5.022739e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 125 CA_Lyso_14 C_Lyso_15 1 0.000000e+00 1.712075e-05 ; 0.400676 -1.712075e-05 9.999994e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 126 + CA_Lyso_14 O_Lyso_15 1 0.000000e+00 4.728729e-06 ; 0.359939 -4.728729e-06 0.000000e+00 7.544178e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 127 CA_Lyso_14 N_Lyso_16 1 0.000000e+00 3.315702e-06 ; 0.349447 -3.315702e-06 9.999961e-01 4.403386e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 128 CA_Lyso_14 CA_Lyso_16 1 0.000000e+00 2.955428e-05 ; 0.419326 -2.955428e-05 9.998846e-01 4.241537e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 129 CA_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.908359e-05 ; 0.437433 -4.908359e-05 1.276741e-01 1.001502e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 130 CA_Lyso_14 CG_Lyso_16 1 0.000000e+00 5.614146e-05 ; 0.442358 -5.614146e-05 3.588624e-02 1.225084e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 131 CA_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.350351e-05 ; 0.392829 -1.350351e-05 4.250250e-03 3.580374e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 132 CA_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.558958e-05 ; 0.397560 -1.558958e-05 3.787662e-03 3.897307e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 133 + CA_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.102212e-05 ; 0.386238 -1.102212e-05 0.000000e+00 2.580931e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 110 134 CA_Lyso_14 C_Lyso_16 1 9.509660e-03 1.250962e-04 ; 0.485862 1.807281e-01 5.420979e-01 1.673932e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 135 CA_Lyso_14 O_Lyso_16 1 3.857235e-03 1.907353e-05 ; 0.412755 1.950119e-01 9.196122e-01 2.157227e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 136 - CA_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.248885e-05 ; 0.456772 -8.248885e-05 2.965000e-06 7.017730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 138 - CA_Lyso_14 CA_Lyso_18 1 0.000000e+00 1.012525e-04 ; 0.464641 -1.012525e-04 4.087250e-05 2.824300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 146 + CA_Lyso_14 CA_Lyso_17 1 0.000000e+00 2.050384e-05 ; 0.406743 -2.050384e-05 2.965000e-06 7.017730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 138 + CA_Lyso_14 CB_Lyso_17 1 0.000000e+00 2.804810e-05 ; 0.417502 -2.804810e-05 0.000000e+00 9.171617e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 139 + CA_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.905543e-05 ; 0.404267 -1.905543e-05 0.000000e+00 1.081892e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 140 + CA_Lyso_14 CG2_Lyso_17 1 0.000000e+00 1.129099e-05 ; 0.387015 -1.129099e-05 0.000000e+00 6.169015e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 141 + CA_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.756108e-05 ; 0.401525 -1.756108e-05 0.000000e+00 8.066597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 142 CA_Lyso_14 CB_Lyso_18 1 2.161936e-02 4.649195e-04 ; 0.527338 2.513321e-01 1.815537e-01 4.664525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 147 CA_Lyso_14 CG_Lyso_18 1 1.487273e-02 2.025421e-04 ; 0.488676 2.730271e-01 2.756192e-01 9.708250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 148 CA_Lyso_14 CD1_Lyso_18 1 8.516954e-03 5.336287e-05 ; 0.429364 3.398360e-01 9.968499e-01 3.131275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 149 @@ -15796,30 +16530,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_14 CA_Lyso_28 1 7.514228e-03 4.151742e-05 ; 0.420460 3.399996e-01 9.999927e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 234 CA_Lyso_14 C_Lyso_28 1 7.652427e-03 4.309644e-05 ; 0.421800 3.397011e-01 9.942649e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 235 CA_Lyso_14 O_Lyso_28 1 2.177563e-03 3.487717e-06 ; 0.342054 3.398914e-01 9.979126e-01 2.501000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 236 - CA_Lyso_14 N_Lyso_29 1 0.000000e+00 7.901488e-06 ; 0.375672 -7.901488e-06 1.086832e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 237 CA_Lyso_14 CA_Lyso_29 1 3.124747e-02 1.061035e-03 ; 0.569053 2.300595e-01 1.205676e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 238 - CA_Lyso_14 CD_Lyso_58 1 0.000000e+00 2.379779e-05 ; 0.411824 -2.379779e-05 1.417300e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 452 - CA_Lyso_14 CE_Lyso_60 1 0.000000e+00 3.949211e-05 ; 0.429578 -3.949211e-05 2.970600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 467 CB_Lyso_14 CZ_Lyso_14 1 0.000000e+00 2.633999e-05 ; 0.415322 -2.633999e-05 9.999220e-01 9.994823e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 115 CB_Lyso_14 NH1_Lyso_14 1 0.000000e+00 1.913956e-05 ; 0.404415 -1.913956e-05 1.233915e-01 3.506994e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 116 CB_Lyso_14 NH2_Lyso_14 1 0.000000e+00 1.913956e-05 ; 0.404415 -1.913956e-05 1.233915e-01 3.506994e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 117 CB_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.764014e-05 ; 0.436346 -4.764014e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 121 CB_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.291322e-04 ; 0.474154 -1.291322e-04 8.908377e-02 5.032839e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 122 CB_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.891523e-04 ; 0.489479 -1.891523e-04 1.961937e-01 2.717238e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 123 - CB_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.084088e-05 ; 0.385705 -1.084088e-05 1.042912e-03 5.774551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 124 - CB_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.084088e-05 ; 0.385705 -1.084088e-05 1.042912e-03 5.774551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 125 + CB_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.021275e-05 ; 0.383791 -1.021275e-05 5.122550e-04 2.589381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 124 + CB_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.021275e-05 ; 0.383791 -1.021275e-05 5.122550e-04 2.589381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 125 CB_Lyso_14 C_Lyso_15 1 0.000000e+00 1.499940e-05 ; 0.396284 -1.499940e-05 5.206169e-01 6.041145e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 126 + CB_Lyso_14 O_Lyso_15 1 0.000000e+00 1.954114e-06 ; 0.334384 -1.954114e-06 0.000000e+00 2.696024e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 127 CB_Lyso_14 N_Lyso_16 1 2.611831e-03 1.340011e-05 ; 0.415299 1.272688e-01 8.371175e-01 7.231111e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 128 CB_Lyso_14 CA_Lyso_16 1 6.566443e-03 9.794077e-05 ; 0.496141 1.100619e-01 9.394165e-01 1.129989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 129 CB_Lyso_14 CB_Lyso_16 1 0.000000e+00 7.353970e-05 ; 0.452422 -7.353970e-05 3.305277e-02 5.539267e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 130 CB_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.621229e-05 ; 0.415154 -2.621229e-05 2.930501e-02 7.029826e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 131 CB_Lyso_14 CD_Lyso_16 1 0.000000e+00 8.788378e-06 ; 0.379017 -8.788378e-06 3.607797e-03 3.494245e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 132 CB_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.140675e-05 ; 0.387344 -1.140675e-05 4.556907e-03 4.312752e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 133 + CB_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.435396e-06 ; 0.377725 -8.435396e-06 0.000000e+00 2.831064e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 111 134 CB_Lyso_14 C_Lyso_16 1 5.784543e-03 4.553283e-05 ; 0.446008 1.837187e-01 5.998135e-01 1.748574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 135 CB_Lyso_14 O_Lyso_16 1 1.367961e-03 2.463470e-06 ; 0.348802 1.899065e-01 9.747729e-01 2.522668e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 136 + CB_Lyso_14 N_Lyso_17 1 0.000000e+00 3.773858e-06 ; 0.353236 -3.773858e-06 0.000000e+00 1.714763e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 137 CB_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.890147e-05 ; 0.463732 -9.890147e-05 2.989785e-02 1.040668e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 138 - CB_Lyso_14 C_Lyso_17 1 0.000000e+00 1.022091e-05 ; 0.383817 -1.022091e-05 2.600000e-05 4.011750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 143 - CB_Lyso_14 N_Lyso_18 1 0.000000e+00 3.982028e-06 ; 0.354820 -3.982028e-06 8.358975e-04 5.122500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 145 + CB_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.820990e-05 ; 0.402741 -1.820990e-05 0.000000e+00 1.019473e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 139 + CB_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.611898e-05 ; 0.398668 -1.611898e-05 0.000000e+00 1.075968e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 140 + CB_Lyso_14 CG2_Lyso_17 1 0.000000e+00 1.233399e-05 ; 0.389875 -1.233399e-05 0.000000e+00 6.012802e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 141 + CB_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.882461e-05 ; 0.403857 -1.882461e-05 0.000000e+00 9.383122e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 142 CB_Lyso_14 CA_Lyso_18 1 2.319578e-02 4.669820e-04 ; 0.521573 2.880434e-01 3.679599e-01 5.479475e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 146 CB_Lyso_14 CB_Lyso_18 1 8.262048e-03 5.035710e-05 ; 0.427394 3.388868e-01 9.788078e-01 7.714900e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 147 CB_Lyso_14 CG_Lyso_18 1 3.794691e-03 1.059094e-05 ; 0.375226 3.399058e-01 9.981889e-01 2.071100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 148 @@ -15834,33 +16570,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_14 CG1_Lyso_27 1 1.228525e-02 1.531778e-04 ; 0.481543 2.463273e-01 1.648844e-01 2.180000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 228 CB_Lyso_14 CD_Lyso_27 1 9.108592e-03 8.800359e-05 ; 0.461503 2.356905e-01 1.343657e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 230 CB_Lyso_14 C_Lyso_27 1 8.313702e-03 6.126412e-05 ; 0.441132 2.820478e-01 3.278650e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 231 - CB_Lyso_14 O_Lyso_27 1 0.000000e+00 3.492610e-06 ; 0.350964 -3.492610e-06 1.193000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 232 CB_Lyso_14 N_Lyso_28 1 4.514685e-03 1.560480e-05 ; 0.388841 3.265403e-01 7.718223e-01 1.856000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 233 CB_Lyso_14 CA_Lyso_28 1 9.704049e-03 7.004748e-05 ; 0.439616 3.360884e-01 9.274935e-01 2.496500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 234 CB_Lyso_14 C_Lyso_28 1 7.491022e-03 4.296483e-05 ; 0.423086 3.265194e-01 7.715133e-01 2.267500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 235 CB_Lyso_14 O_Lyso_28 1 1.871237e-03 2.593145e-06 ; 0.333900 3.375754e-01 9.544165e-01 2.499750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 236 - CB_Lyso_14 N_Lyso_29 1 0.000000e+00 6.959300e-06 ; 0.371718 -6.959300e-06 4.177500e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 237 CB_Lyso_14 CA_Lyso_29 1 1.309891e-02 3.048510e-04 ; 0.534329 1.407093e-01 2.160396e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 238 CG_Lyso_14 NH1_Lyso_14 1 0.000000e+00 3.870919e-06 ; 0.353985 -3.870919e-06 9.997907e-01 9.972042e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 116 CG_Lyso_14 NH2_Lyso_14 1 0.000000e+00 3.870919e-06 ; 0.353985 -3.870919e-06 9.997907e-01 9.972042e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 117 CG_Lyso_14 O_Lyso_14 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.901200e-01 9.671089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 119 CG_Lyso_14 N_Lyso_15 1 0.000000e+00 5.726235e-05 ; 0.443087 -5.726235e-05 9.940769e-01 9.910703e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 120 CG_Lyso_14 CA_Lyso_15 1 0.000000e+00 3.075768e-04 ; 0.509717 -3.075768e-04 5.705048e-01 8.095818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 121 - CG_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.615638e-05 ; 0.398745 -1.615638e-05 4.174875e-04 1.557642e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 122 - CG_Lyso_14 CG_Lyso_15 1 0.000000e+00 4.321047e-05 ; 0.432812 -4.321047e-05 2.629025e-04 1.015270e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 123 + CG_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.323317e-05 ; 0.392168 -1.323317e-05 4.174875e-04 1.557642e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 122 + CG_Lyso_14 CG_Lyso_15 1 0.000000e+00 3.493804e-05 ; 0.425215 -3.493804e-05 2.629025e-04 1.015270e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 123 + CG_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.141329e-05 ; 0.387362 -1.141329e-05 0.000000e+00 1.847396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 124 + CG_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.141329e-05 ; 0.387362 -1.141329e-05 0.000000e+00 1.847396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 125 CG_Lyso_14 C_Lyso_15 1 0.000000e+00 6.170297e-06 ; 0.368009 -6.170297e-06 1.962585e-03 2.683267e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 126 + CG_Lyso_14 O_Lyso_15 1 0.000000e+00 3.443228e-06 ; 0.350548 -3.443228e-06 0.000000e+00 1.923352e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 127 CG_Lyso_14 N_Lyso_16 1 0.000000e+00 1.288304e-05 ; 0.391292 -1.288304e-05 1.150935e-02 4.474739e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 128 CG_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.166683e-04 ; 0.470160 -1.166683e-04 4.274652e-02 1.101981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 129 CG_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.058082e-05 ; 0.384925 -1.058082e-05 4.226767e-03 5.218439e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 130 CG_Lyso_14 CG_Lyso_16 1 0.000000e+00 6.931680e-05 ; 0.450198 -6.931680e-05 9.284132e-03 5.751952e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 131 CG_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.030735e-05 ; 0.384086 -1.030735e-05 2.929512e-03 3.521603e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 132 CG_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.124074e-05 ; 0.386871 -1.124074e-05 4.932292e-03 3.835480e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 133 - CG_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.093978e-05 ; 0.385997 -1.093978e-05 1.914225e-04 2.443390e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 112 134 + CG_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.986498e-06 ; 0.379722 -8.986498e-06 1.914225e-04 2.443390e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 112 134 CG_Lyso_14 C_Lyso_16 1 0.000000e+00 1.388373e-05 ; 0.393739 -1.388373e-05 1.251523e-02 1.057781e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 135 CG_Lyso_14 O_Lyso_16 1 1.267322e-03 3.043455e-06 ; 0.365943 1.319311e-01 1.919522e-01 1.515823e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 136 CG_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.208527e-05 ; 0.389214 -1.208527e-05 1.479817e-03 7.891060e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 138 - CG_Lyso_14 C_Lyso_17 1 0.000000e+00 7.541193e-06 ; 0.374214 -7.541193e-06 4.140700e-04 3.040875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 143 - CG_Lyso_14 N_Lyso_18 1 0.000000e+00 4.535238e-06 ; 0.358688 -4.535238e-06 3.122900e-04 6.096000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 145 + CG_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.386512e-05 ; 0.393695 -1.386512e-05 0.000000e+00 7.699122e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 139 + CG_Lyso_14 CG1_Lyso_17 1 0.000000e+00 9.808155e-06 ; 0.382501 -9.808155e-06 0.000000e+00 9.780702e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 140 + CG_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.231645e-06 ; 0.362983 -5.231645e-06 0.000000e+00 5.560915e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 141 CG_Lyso_14 CA_Lyso_18 1 1.842605e-02 3.288599e-04 ; 0.511207 2.581033e-01 2.068195e-01 3.892350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 146 CG_Lyso_14 CB_Lyso_18 1 6.439326e-03 3.093467e-05 ; 0.410772 3.351007e-01 9.100316e-01 9.813225e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 147 CG_Lyso_14 CG_Lyso_18 1 2.915308e-03 6.278137e-06 ; 0.359356 3.384372e-01 9.703757e-01 3.034025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 148 @@ -15871,28 +16609,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_14 CZ_Lyso_18 1 3.295811e-03 8.637087e-06 ; 0.371308 3.144107e-01 8.906772e-01 2.099900e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 153 CG_Lyso_14 OH_Lyso_18 1 3.551777e-03 1.377791e-05 ; 0.396390 2.289011e-01 2.353899e-01 2.876520e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 112 154 CG_Lyso_14 CA_Lyso_27 1 1.568682e-02 3.400760e-04 ; 0.528048 1.808980e-01 4.681542e-02 2.496500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 226 - CG_Lyso_14 CD_Lyso_27 1 0.000000e+00 1.335264e-05 ; 0.392462 -1.335264e-05 5.088150e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 230 - CG_Lyso_14 C_Lyso_27 1 0.000000e+00 6.594159e-06 ; 0.370052 -6.594159e-06 1.101302e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 231 CG_Lyso_14 N_Lyso_28 1 2.317203e-03 1.637566e-05 ; 0.438066 8.197270e-02 6.977070e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 233 CG_Lyso_14 CA_Lyso_28 1 9.684163e-03 1.339077e-04 ; 0.489919 1.750889e-01 4.186421e-02 2.222500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 234 CG_Lyso_14 C_Lyso_28 1 6.359645e-03 5.302269e-05 ; 0.450303 1.906971e-01 5.653007e-02 8.875000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 235 CG_Lyso_14 O_Lyso_28 1 2.902879e-03 7.088735e-06 ; 0.366964 2.971866e-01 4.387426e-01 3.324750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 236 CD_Lyso_14 C_Lyso_14 1 0.000000e+00 4.365057e-05 ; 0.433177 -4.365057e-05 9.917538e-01 9.943128e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 118 - CD_Lyso_14 O_Lyso_14 1 0.000000e+00 2.949110e-06 ; 0.346052 -2.949110e-06 1.285472e-03 2.758998e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 119 + CD_Lyso_14 O_Lyso_14 1 0.000000e+00 2.913947e-06 ; 0.345706 -2.913947e-06 1.285472e-03 2.758998e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 119 CD_Lyso_14 N_Lyso_15 1 0.000000e+00 5.185209e-05 ; 0.439438 -5.185209e-05 3.621935e-02 3.280739e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 120 CD_Lyso_14 CA_Lyso_15 1 0.000000e+00 2.418968e-05 ; 0.412385 -2.418968e-05 4.362627e-03 2.757801e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 121 - CD_Lyso_14 N_Lyso_16 1 0.000000e+00 1.425102e-06 ; 0.325702 -1.425102e-06 9.592175e-04 6.498112e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 128 + CD_Lyso_14 CB_Lyso_15 1 0.000000e+00 8.164337e-06 ; 0.376698 -8.164337e-06 0.000000e+00 2.408705e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 122 + CD_Lyso_14 CG_Lyso_15 1 0.000000e+00 2.227561e-05 ; 0.409562 -2.227561e-05 0.000000e+00 4.244452e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 123 + CD_Lyso_14 CD1_Lyso_15 1 0.000000e+00 6.367624e-06 ; 0.368976 -6.367624e-06 0.000000e+00 8.180240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 124 + CD_Lyso_14 CD2_Lyso_15 1 0.000000e+00 6.367624e-06 ; 0.368976 -6.367624e-06 0.000000e+00 8.180240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 125 + CD_Lyso_14 C_Lyso_15 1 0.000000e+00 3.974741e-06 ; 0.354766 -3.974741e-06 0.000000e+00 4.480071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 126 + CD_Lyso_14 O_Lyso_15 1 0.000000e+00 1.839740e-06 ; 0.332708 -1.839740e-06 0.000000e+00 6.400824e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 127 + CD_Lyso_14 N_Lyso_16 1 0.000000e+00 1.196477e-06 ; 0.320990 -1.196477e-06 9.592175e-04 6.498112e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 128 CD_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.485337e-05 ; 0.395961 -1.485337e-05 3.621280e-03 3.446242e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 129 CD_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.070779e-05 ; 0.385308 -1.070779e-05 1.919930e-03 2.853939e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 130 CD_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.120051e-05 ; 0.386755 -1.120051e-05 3.468332e-03 3.561434e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 131 - CD_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.323874e-05 ; 0.392182 -1.323874e-05 9.577600e-04 3.194666e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 132 + CD_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.227496e-05 ; 0.389719 -1.227496e-05 9.577600e-04 3.194666e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 132 CD_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.343695e-05 ; 0.392668 -1.343695e-05 3.229192e-03 3.988371e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 133 - CD_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.134664e-05 ; 0.387173 -1.134664e-05 1.174400e-04 2.746450e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 113 134 - CD_Lyso_14 C_Lyso_16 1 0.000000e+00 7.628869e-06 ; 0.374575 -7.628869e-06 1.431600e-03 5.453917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 135 + CD_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.920598e-06 ; 0.379489 -8.920598e-06 1.174400e-04 2.746450e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 113 134 + CD_Lyso_14 C_Lyso_16 1 0.000000e+00 7.622610e-06 ; 0.374549 -7.622610e-06 1.431600e-03 5.453917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 135 CD_Lyso_14 O_Lyso_16 1 0.000000e+00 1.268946e-05 ; 0.390799 -1.268946e-05 3.580871e-02 1.140605e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 136 - CD_Lyso_14 CA_Lyso_17 1 0.000000e+00 3.435628e-05 ; 0.424620 -3.435628e-05 2.897750e-05 8.272492e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 138 - CD_Lyso_14 C_Lyso_17 1 0.000000e+00 1.010300e-05 ; 0.383446 -1.010300e-05 2.936750e-05 2.830825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 143 - CD_Lyso_14 N_Lyso_18 1 0.000000e+00 5.187725e-06 ; 0.362728 -5.187725e-06 9.777500e-05 3.416975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 145 + CD_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.536050e-05 ; 0.397070 -1.536050e-05 2.897750e-05 8.272492e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 138 + CD_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.593425e-05 ; 0.398285 -1.593425e-05 0.000000e+00 8.387862e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 139 + CD_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.643600e-05 ; 0.399316 -1.643600e-05 0.000000e+00 1.020614e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 140 + CD_Lyso_14 CG2_Lyso_17 1 0.000000e+00 9.032050e-06 ; 0.379882 -9.032050e-06 0.000000e+00 6.091125e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 141 + CD_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.318114e-05 ; 0.392039 -1.318114e-05 0.000000e+00 1.127204e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 142 CD_Lyso_14 CA_Lyso_18 1 1.921210e-02 3.015652e-04 ; 0.500381 3.059910e-01 5.197415e-01 1.416982e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 146 CD_Lyso_14 CB_Lyso_18 1 3.235853e-03 8.361023e-06 ; 0.370435 3.130820e-01 9.584326e-01 2.318162e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 147 CD_Lyso_14 CG_Lyso_18 1 1.581502e-03 1.842648e-06 ; 0.324386 3.393414e-01 9.874070e-01 6.855575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 148 @@ -15902,28 +16646,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_14 CE2_Lyso_18 1 1.702849e-03 2.405185e-06 ; 0.334962 3.014004e-01 9.841395e-01 2.980315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 152 CD_Lyso_14 CZ_Lyso_18 1 1.603072e-03 2.200200e-06 ; 0.333364 2.920007e-01 9.404366e-01 3.412620e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 153 CD_Lyso_14 OH_Lyso_18 1 2.105674e-03 4.505589e-06 ; 0.358972 2.460200e-01 5.072944e-01 4.459410e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 113 154 - CD_Lyso_14 C_Lyso_27 1 0.000000e+00 9.845141e-06 ; 0.382621 -9.845141e-06 3.833000e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 231 - CD_Lyso_14 N_Lyso_28 1 0.000000e+00 4.071303e-06 ; 0.355477 -4.071303e-06 7.130975e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 233 CD_Lyso_14 CA_Lyso_28 1 8.340151e-03 1.233824e-04 ; 0.495465 1.409400e-01 2.170009e-02 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 234 CD_Lyso_14 C_Lyso_28 1 7.307911e-03 5.918937e-05 ; 0.448135 2.255708e-01 1.105906e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 235 CD_Lyso_14 O_Lyso_28 1 1.711062e-03 2.794339e-06 ; 0.343164 2.619344e-01 2.226425e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 236 CD_Lyso_14 CA_Lyso_29 1 1.645771e-02 3.343122e-04 ; 0.522353 2.025475e-01 7.100893e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 238 - CD_Lyso_14 CB_Lyso_29 1 0.000000e+00 4.515429e-05 ; 0.434402 -4.515429e-05 9.271250e-05 7.447750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 239 - CD_Lyso_14 CG1_Lyso_29 1 0.000000e+00 1.938244e-05 ; 0.404841 -1.938244e-05 2.709325e-04 1.249800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 240 - CD_Lyso_14 N_Lyso_30 1 0.000000e+00 6.183238e-06 ; 0.368074 -6.183238e-06 1.662500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 245 NE_Lyso_14 C_Lyso_14 1 0.000000e+00 9.707169e-06 ; 0.382171 -9.707169e-06 8.116122e-03 8.470327e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 118 + NE_Lyso_14 O_Lyso_14 1 0.000000e+00 5.675289e-07 ; 0.301647 -5.675289e-07 0.000000e+00 1.958931e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 119 NE_Lyso_14 N_Lyso_15 1 0.000000e+00 4.487494e-07 ; 0.295801 -4.487494e-07 1.595532e-03 1.599236e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 114 120 - NE_Lyso_14 CA_Lyso_16 1 0.000000e+00 3.158064e-06 ; 0.348031 -3.158064e-06 8.356375e-04 6.803902e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 129 - NE_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.703620e-06 ; 0.343554 -2.703620e-06 8.967800e-04 8.764482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 130 - NE_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.033715e-06 ; 0.335499 -2.033715e-06 1.204182e-03 1.081482e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 131 - NE_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.814725e-06 ; 0.353554 -3.814725e-06 9.358000e-05 1.152805e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 132 - NE_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.180249e-06 ; 0.356260 -4.180249e-06 5.033850e-04 1.554030e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 133 - NE_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752470e-06 ; 0.331363 -1.752470e-06 4.992575e-04 8.696575e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 135 + NE_Lyso_14 CA_Lyso_15 1 0.000000e+00 3.275122e-06 ; 0.349089 -3.275122e-06 0.000000e+00 1.407623e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 121 + NE_Lyso_14 CB_Lyso_15 1 0.000000e+00 3.891997e-06 ; 0.354145 -3.891997e-06 0.000000e+00 2.116010e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 122 + NE_Lyso_14 CG_Lyso_15 1 0.000000e+00 3.993655e-06 ; 0.354907 -3.993655e-06 0.000000e+00 8.694052e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 123 + NE_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.011304e-06 ; 0.346654 -3.011304e-06 0.000000e+00 2.732997e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 124 + NE_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.011304e-06 ; 0.346654 -3.011304e-06 0.000000e+00 2.732997e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 125 + NE_Lyso_14 C_Lyso_15 1 0.000000e+00 1.718482e-06 ; 0.330823 -1.718482e-06 0.000000e+00 3.588395e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 126 + NE_Lyso_14 O_Lyso_15 1 0.000000e+00 5.305072e-07 ; 0.299956 -5.305072e-07 0.000000e+00 1.455194e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 127 + NE_Lyso_14 CA_Lyso_16 1 0.000000e+00 2.527266e-06 ; 0.341629 -2.527266e-06 8.356375e-04 6.803902e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 129 + NE_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.437176e-06 ; 0.340597 -2.437176e-06 8.967800e-04 8.764482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 130 + NE_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.932882e-06 ; 0.334080 -1.932882e-06 1.204182e-03 1.081482e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 131 + NE_Lyso_14 CD_Lyso_16 1 0.000000e+00 2.278441e-06 ; 0.338691 -2.278441e-06 9.358000e-05 1.152805e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 132 + NE_Lyso_14 CE_Lyso_16 1 0.000000e+00 3.589347e-06 ; 0.351764 -3.589347e-06 5.033850e-04 1.554030e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 133 + NE_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.565075e-06 ; 0.328255 -1.565075e-06 0.000000e+00 1.158421e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 114 134 NE_Lyso_14 O_Lyso_16 1 0.000000e+00 5.010825e-07 ; 0.298533 -5.010825e-07 2.507887e-03 3.345712e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 136 - NE_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.405001e-05 ; 0.394130 -1.405001e-05 6.872500e-06 1.844522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 138 - NE_Lyso_14 C_Lyso_17 1 0.000000e+00 1.827444e-06 ; 0.332522 -1.827444e-06 3.606400e-04 2.247000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 143 - NE_Lyso_14 O_Lyso_17 1 0.000000e+00 9.715794e-07 ; 0.315469 -9.715794e-07 1.770000e-06 1.401325e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 144 - NE_Lyso_14 N_Lyso_18 1 0.000000e+00 1.801644e-06 ; 0.332128 -1.801644e-06 1.417500e-06 3.109750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 114 145 + NE_Lyso_14 CA_Lyso_17 1 0.000000e+00 7.860931e-06 ; 0.375511 -7.860931e-06 6.872500e-06 1.844522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 138 + NE_Lyso_14 CB_Lyso_17 1 0.000000e+00 7.928160e-06 ; 0.375778 -7.928160e-06 0.000000e+00 1.954795e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 139 + NE_Lyso_14 CG1_Lyso_17 1 0.000000e+00 4.169440e-06 ; 0.356183 -4.169440e-06 0.000000e+00 3.467075e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 140 + NE_Lyso_14 CG2_Lyso_17 1 0.000000e+00 2.983982e-06 ; 0.346391 -2.983982e-06 0.000000e+00 2.560572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 141 + NE_Lyso_14 CD_Lyso_17 1 0.000000e+00 3.243606e-06 ; 0.348807 -3.243606e-06 0.000000e+00 4.756407e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 142 NE_Lyso_14 CA_Lyso_18 1 7.856400e-03 6.798624e-05 ; 0.453106 2.269688e-01 1.136061e-01 2.604550e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 146 NE_Lyso_14 CB_Lyso_18 1 1.951024e-03 3.023436e-06 ; 0.340178 3.147492e-01 6.151484e-01 7.999125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 147 NE_Lyso_14 CG_Lyso_18 1 1.617316e-03 1.984816e-06 ; 0.327206 3.294653e-01 8.165104e-01 1.955250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 148 @@ -15933,23 +16681,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_14 CE2_Lyso_18 1 1.248655e-03 1.186402e-06 ; 0.313544 3.285439e-01 8.021606e-01 9.428500e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 152 NE_Lyso_14 CZ_Lyso_18 1 1.323631e-03 1.364059e-06 ; 0.317817 3.211002e-01 6.951122e-01 7.242550e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 153 NE_Lyso_14 OH_Lyso_18 1 1.331956e-03 1.677426e-06 ; 0.328619 2.644091e-01 2.863389e-01 1.766935e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 114 154 - NE_Lyso_14 C_Lyso_28 1 0.000000e+00 1.727621e-06 ; 0.330969 -1.727621e-06 5.560850e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 235 NE_Lyso_14 O_Lyso_28 1 6.091074e-04 8.176252e-07 ; 0.332131 1.134419e-01 1.278381e-02 1.000000e-08 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 236 - NE_Lyso_14 CA_Lyso_29 1 0.000000e+00 8.385635e-06 ; 0.377539 -8.385635e-06 7.154175e-04 2.494250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 238 - CZ_Lyso_14 C_Lyso_14 1 0.000000e+00 8.865202e-07 ; 0.313069 -8.865202e-07 1.298862e-03 7.546765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 118 - CZ_Lyso_14 N_Lyso_15 1 0.000000e+00 3.430280e-06 ; 0.350438 -3.430280e-06 1.022500e-06 4.275452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 120 - CZ_Lyso_14 CA_Lyso_16 1 0.000000e+00 7.098934e-06 ; 0.372334 -7.098934e-06 6.194625e-04 8.190470e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 129 - CZ_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.598912e-06 ; 0.359105 -4.598912e-06 1.357642e-03 1.009322e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 130 - CZ_Lyso_14 CG_Lyso_16 1 0.000000e+00 4.202474e-06 ; 0.356417 -4.202474e-06 1.123740e-03 1.286077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 131 + CZ_Lyso_14 C_Lyso_14 1 0.000000e+00 8.453048e-07 ; 0.311830 -8.453048e-07 1.298862e-03 7.546765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 118 + CZ_Lyso_14 O_Lyso_14 1 0.000000e+00 9.834738e-07 ; 0.315789 -9.834738e-07 0.000000e+00 4.971287e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 119 + CZ_Lyso_14 N_Lyso_15 1 0.000000e+00 1.758865e-06 ; 0.331464 -1.758865e-06 1.022500e-06 4.275452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 120 + CZ_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.595895e-06 ; 0.359085 -4.595895e-06 0.000000e+00 7.326342e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 121 + CZ_Lyso_14 CB_Lyso_15 1 0.000000e+00 6.932629e-06 ; 0.371599 -6.932629e-06 0.000000e+00 2.674162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 122 + CZ_Lyso_14 CG_Lyso_15 1 0.000000e+00 5.957832e-06 ; 0.366936 -5.957832e-06 0.000000e+00 7.555338e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 123 + CZ_Lyso_14 CD1_Lyso_15 1 0.000000e+00 5.242982e-06 ; 0.363049 -5.242982e-06 0.000000e+00 2.946950e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 124 + CZ_Lyso_14 CD2_Lyso_15 1 0.000000e+00 5.242982e-06 ; 0.363049 -5.242982e-06 0.000000e+00 2.946950e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 125 + CZ_Lyso_14 C_Lyso_15 1 0.000000e+00 2.825114e-06 ; 0.344815 -2.825114e-06 0.000000e+00 2.548830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 126 + CZ_Lyso_14 O_Lyso_15 1 0.000000e+00 7.928861e-07 ; 0.310171 -7.928861e-07 0.000000e+00 9.744502e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 127 + CZ_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.414886e-06 ; 0.364026 -5.414886e-06 6.194625e-04 8.190470e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 129 + CZ_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.541301e-06 ; 0.358728 -4.541301e-06 1.357642e-03 1.009322e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 130 + CZ_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.961802e-06 ; 0.354670 -3.961802e-06 1.123740e-03 1.286077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 131 CZ_Lyso_14 CD_Lyso_16 1 0.000000e+00 4.162010e-06 ; 0.356130 -4.162010e-06 1.692245e-03 1.716169e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 132 CZ_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.307190e-06 ; 0.363417 -5.307190e-06 1.499172e-03 2.141301e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 133 - CZ_Lyso_14 NZ_Lyso_16 1 0.000000e+00 5.298617e-06 ; 0.363368 -5.298617e-06 1.365250e-05 1.701542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 115 134 - CZ_Lyso_14 C_Lyso_16 1 0.000000e+00 3.018955e-06 ; 0.346727 -3.018955e-06 4.999950e-04 7.368550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 135 - CZ_Lyso_14 O_Lyso_16 1 0.000000e+00 1.030692e-06 ; 0.317025 -1.030692e-06 5.865950e-04 2.940485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 136 - CZ_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.681834e-05 ; 0.400082 -1.681834e-05 3.985275e-04 2.632782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 138 - CZ_Lyso_14 C_Lyso_17 1 0.000000e+00 3.019054e-06 ; 0.346728 -3.019054e-06 4.998700e-04 8.255500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 143 - CZ_Lyso_14 O_Lyso_17 1 0.000000e+00 9.607377e-07 ; 0.315174 -9.607377e-07 4.999325e-04 1.936250e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 144 - CZ_Lyso_14 N_Lyso_18 1 0.000000e+00 1.813782e-06 ; 0.332314 -1.813782e-06 3.826600e-04 2.026975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 145 + CZ_Lyso_14 NZ_Lyso_16 1 0.000000e+00 3.448965e-06 ; 0.350596 -3.448965e-06 1.365250e-05 1.701542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 115 134 + CZ_Lyso_14 O_Lyso_16 1 0.000000e+00 9.171029e-07 ; 0.313956 -9.171029e-07 5.865950e-04 2.940485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 136 + CZ_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.425438e-05 ; 0.394605 -1.425438e-05 3.985275e-04 2.632782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 138 + CZ_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.477153e-05 ; 0.395778 -1.477153e-05 0.000000e+00 3.411917e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 139 + CZ_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.017083e-06 ; 0.346709 -3.017083e-06 0.000000e+00 5.779775e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 140 + CZ_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.402173e-06 ; 0.363955 -5.402173e-06 0.000000e+00 3.673497e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 141 + CZ_Lyso_14 CD_Lyso_17 1 0.000000e+00 5.153822e-06 ; 0.362530 -5.153822e-06 0.000000e+00 8.162135e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 142 CZ_Lyso_14 CA_Lyso_18 1 8.728468e-03 7.282860e-05 ; 0.450361 2.615255e-01 2.208975e-01 8.003775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 146 CZ_Lyso_14 CB_Lyso_18 1 1.446036e-03 1.800399e-06 ; 0.327993 2.903552e-01 5.282784e-01 1.978667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 147 CZ_Lyso_14 CG_Lyso_18 1 1.846867e-03 2.673031e-06 ; 0.336327 3.190122e-01 6.677370e-01 4.801025e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 148 @@ -15959,26 +16713,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_14 CE2_Lyso_18 1 9.615901e-04 7.519169e-07 ; 0.303527 3.074328e-01 7.805676e-01 2.104765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 152 CZ_Lyso_14 CZ_Lyso_18 1 1.590843e-03 2.029014e-06 ; 0.329314 3.118239e-01 6.289979e-01 1.558640e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 153 CZ_Lyso_14 OH_Lyso_18 1 1.372452e-03 1.845582e-06 ; 0.332230 2.551533e-01 3.703040e-01 2.730547e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 115 154 - CZ_Lyso_14 CA_Lyso_19 1 0.000000e+00 2.401677e-05 ; 0.412138 -2.401677e-05 5.910000e-06 2.404775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 158 - CZ_Lyso_14 C_Lyso_19 1 0.000000e+00 4.070538e-06 ; 0.355471 -4.070538e-06 3.541000e-05 1.641000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 164 - CZ_Lyso_14 C_Lyso_28 1 0.000000e+00 3.015481e-06 ; 0.346694 -3.015481e-06 5.043875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 235 CZ_Lyso_14 CA_Lyso_29 1 2.581263e-03 2.332334e-05 ; 0.456380 7.141901e-02 5.694770e-03 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 238 - CZ_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.352098e-05 ; 0.392872 -1.352098e-05 1.138947e-03 2.871500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 239 - CZ_Lyso_14 CG1_Lyso_29 1 0.000000e+00 1.497029e-05 ; 0.396220 -1.497029e-05 1.925000e-07 7.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 240 - CZ_Lyso_14 N_Lyso_30 1 0.000000e+00 3.177320e-06 ; 0.348208 -3.177320e-06 1.032500e-06 2.484000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 245 - NH1_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.296132e-06 ; 0.368629 -6.296132e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 129 - NH1_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.765417e-06 ; 0.353171 -3.765417e-06 1.722290e-03 9.052645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 130 - NH1_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.837887e-06 ; 0.353732 -3.837887e-06 2.783935e-03 1.294398e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 131 - NH1_Lyso_14 CD_Lyso_16 1 0.000000e+00 6.343237e-06 ; 0.368858 -6.343237e-06 2.997595e-03 1.996709e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 132 - NH1_Lyso_14 CE_Lyso_16 1 0.000000e+00 6.371204e-06 ; 0.368993 -6.371204e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 133 - NH1_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.815422e-06 ; 0.344716 -2.815422e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 116 134 - NH1_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752116e-06 ; 0.331358 -1.752116e-06 5.000250e-04 1.224635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 135 - NH1_Lyso_14 O_Lyso_16 1 0.000000e+00 5.636735e-07 ; 0.301476 -5.636735e-07 9.370825e-04 2.934372e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 136 - NH1_Lyso_14 N_Lyso_17 1 0.000000e+00 1.353254e-06 ; 0.324301 -1.353254e-06 4.046500e-05 1.857425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 137 - NH1_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.803837e-06 ; 0.382487 -9.803837e-06 5.001175e-04 3.428530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 138 - NH1_Lyso_14 C_Lyso_17 1 0.000000e+00 1.752067e-06 ; 0.331357 -1.752067e-06 5.001325e-04 4.405250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 143 - NH1_Lyso_14 O_Lyso_17 1 0.000000e+00 5.575715e-07 ; 0.301202 -5.575715e-07 5.000550e-04 2.850625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 144 - NH1_Lyso_14 N_Lyso_18 1 0.000000e+00 1.016987e-06 ; 0.316672 -1.016987e-06 4.996525e-04 7.976250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 145 + NH1_Lyso_14 C_Lyso_14 1 0.000000e+00 5.268169e-07 ; 0.299782 -5.268169e-07 0.000000e+00 6.388185e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 118 + NH1_Lyso_14 N_Lyso_15 1 0.000000e+00 7.274126e-07 ; 0.307951 -7.274126e-07 0.000000e+00 6.115222e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 120 + NH1_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.066556e-06 ; 0.355442 -4.066556e-06 0.000000e+00 8.517990e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 121 + NH1_Lyso_14 CG_Lyso_15 1 0.000000e+00 6.670038e-06 ; 0.370405 -6.670038e-06 0.000000e+00 5.978627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 123 + NH1_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 124 + NH1_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 125 + NH1_Lyso_14 O_Lyso_15 1 0.000000e+00 5.765794e-07 ; 0.302045 -5.765794e-07 0.000000e+00 5.379887e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 127 + NH1_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.070933e-06 ; 0.362041 -5.070933e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 129 + NH1_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.878746e-06 ; 0.345356 -2.878746e-06 0.000000e+00 7.178560e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 130 + NH1_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.811533e-06 ; 0.353529 -3.811533e-06 0.000000e+00 9.844745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 131 + NH1_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.941564e-06 ; 0.354519 -3.941564e-06 0.000000e+00 1.249637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 132 + NH1_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.776656e-06 ; 0.365993 -5.776656e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 133 + NH1_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.571398e-06 ; 0.342122 -2.571398e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 116 134 + NH1_Lyso_14 O_Lyso_16 1 0.000000e+00 4.992386e-07 ; 0.298441 -4.992386e-07 0.000000e+00 1.874535e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 136 + NH1_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.223908e-06 ; 0.376926 -8.223908e-06 0.000000e+00 2.523690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 138 + NH1_Lyso_14 CB_Lyso_17 1 0.000000e+00 8.472494e-06 ; 0.377863 -8.472494e-06 0.000000e+00 3.128097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 139 + NH1_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.692316e-06 ; 0.352594 -3.692316e-06 0.000000e+00 7.844625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 140 + NH1_Lyso_14 CG2_Lyso_17 1 0.000000e+00 3.070988e-06 ; 0.347221 -3.070988e-06 0.000000e+00 3.151125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 141 + NH1_Lyso_14 CD_Lyso_17 1 0.000000e+00 6.722854e-06 ; 0.370649 -6.722854e-06 0.000000e+00 6.451940e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 142 NH1_Lyso_14 CA_Lyso_18 1 5.079705e-03 2.774276e-05 ; 0.419648 2.325237e-01 1.506245e-01 1.716727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 146 NH1_Lyso_14 CB_Lyso_18 1 8.657993e-04 8.014217e-07 ; 0.312182 2.338371e-01 2.589073e-01 2.877227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 147 NH1_Lyso_14 CG_Lyso_18 1 1.767974e-03 2.540034e-06 ; 0.335913 3.076466e-01 5.365668e-01 1.003952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 148 @@ -15988,31 +16742,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_14 CE2_Lyso_18 1 7.395384e-04 4.860910e-07 ; 0.294867 2.812832e-01 5.535598e-01 2.468815e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 152 NH1_Lyso_14 CZ_Lyso_18 1 1.100875e-03 1.137422e-06 ; 0.317954 2.663757e-01 4.486618e-01 2.665785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 153 NH1_Lyso_14 OH_Lyso_18 1 5.617635e-04 3.442150e-07 ; 0.291438 2.292014e-01 2.739053e-01 3.327905e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 116 154 - NH1_Lyso_14 N_Lyso_19 1 0.000000e+00 1.308241e-06 ; 0.323388 -1.308241e-06 5.665000e-05 5.544500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 157 - NH1_Lyso_14 CA_Lyso_19 1 0.000000e+00 7.934888e-06 ; 0.375804 -7.934888e-06 1.055927e-03 4.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 158 NH1_Lyso_14 O_Lyso_19 1 1.043842e-03 1.954572e-06 ; 0.351077 1.393664e-01 2.105282e-02 1.000225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 165 NH1_Lyso_14 CA_Lyso_20 1 3.429224e-03 3.268193e-05 ; 0.460453 8.995476e-02 8.135400e-03 3.093400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 167 - NH1_Lyso_14 C_Lyso_28 1 0.000000e+00 1.594100e-06 ; 0.328758 -1.594100e-06 9.924225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 235 - NH1_Lyso_14 N_Lyso_29 1 0.000000e+00 1.113447e-06 ; 0.319072 -1.113447e-06 2.429625e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 237 NH1_Lyso_14 CA_Lyso_29 1 9.640262e-04 2.585883e-06 ; 0.372752 8.984808e-02 8.118717e-03 2.499250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 238 NH1_Lyso_14 CG2_Lyso_29 1 6.380257e-04 1.317237e-06 ; 0.356838 7.725958e-02 6.372145e-03 5.002500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 241 - NH1_Lyso_14 C_Lyso_29 1 0.000000e+00 1.750871e-06 ; 0.331338 -1.750871e-06 5.027325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 243 - NH1_Lyso_14 O_Lyso_29 1 0.000000e+00 5.697457e-07 ; 0.301745 -5.697457e-07 4.235875e-04 1.675000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 244 - NH1_Lyso_14 N_Lyso_30 1 0.000000e+00 9.890421e-07 ; 0.315938 -9.890421e-07 6.157175e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 245 - NH1_Lyso_14 CA_Lyso_30 1 0.000000e+00 4.225723e-06 ; 0.356581 -4.225723e-06 5.417425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 246 - NH2_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.296132e-06 ; 0.368629 -6.296132e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 129 - NH2_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.765417e-06 ; 0.353171 -3.765417e-06 1.722290e-03 9.052645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 130 - NH2_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.837887e-06 ; 0.353732 -3.837887e-06 2.783935e-03 1.294398e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 131 - NH2_Lyso_14 CD_Lyso_16 1 0.000000e+00 6.343237e-06 ; 0.368858 -6.343237e-06 2.997595e-03 1.996709e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 132 - NH2_Lyso_14 CE_Lyso_16 1 0.000000e+00 6.371204e-06 ; 0.368993 -6.371204e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 133 - NH2_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.815422e-06 ; 0.344716 -2.815422e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 117 134 - NH2_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752116e-06 ; 0.331358 -1.752116e-06 5.000250e-04 1.224635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 135 - NH2_Lyso_14 O_Lyso_16 1 0.000000e+00 5.636735e-07 ; 0.301476 -5.636735e-07 9.370825e-04 2.934372e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 136 - NH2_Lyso_14 N_Lyso_17 1 0.000000e+00 1.353254e-06 ; 0.324301 -1.353254e-06 4.046500e-05 1.857425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 137 - NH2_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.803837e-06 ; 0.382487 -9.803837e-06 5.001175e-04 3.428530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 138 - NH2_Lyso_14 C_Lyso_17 1 0.000000e+00 1.752067e-06 ; 0.331357 -1.752067e-06 5.001325e-04 4.405250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 143 - NH2_Lyso_14 O_Lyso_17 1 0.000000e+00 5.575715e-07 ; 0.301202 -5.575715e-07 5.000550e-04 2.850625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 144 - NH2_Lyso_14 N_Lyso_18 1 0.000000e+00 1.016987e-06 ; 0.316672 -1.016987e-06 4.996525e-04 7.976250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 145 + NH2_Lyso_14 C_Lyso_14 1 0.000000e+00 5.268169e-07 ; 0.299782 -5.268169e-07 0.000000e+00 6.388185e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 118 + NH2_Lyso_14 N_Lyso_15 1 0.000000e+00 7.274126e-07 ; 0.307951 -7.274126e-07 0.000000e+00 6.115222e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 120 + NH2_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.066556e-06 ; 0.355442 -4.066556e-06 0.000000e+00 8.517990e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 121 + NH2_Lyso_14 CG_Lyso_15 1 0.000000e+00 6.670038e-06 ; 0.370405 -6.670038e-06 0.000000e+00 5.978627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 123 + NH2_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 124 + NH2_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 125 + NH2_Lyso_14 O_Lyso_15 1 0.000000e+00 5.765794e-07 ; 0.302045 -5.765794e-07 0.000000e+00 5.379887e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 127 + NH2_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.070933e-06 ; 0.362041 -5.070933e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 129 + NH2_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.878746e-06 ; 0.345356 -2.878746e-06 0.000000e+00 7.178560e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 130 + NH2_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.811533e-06 ; 0.353529 -3.811533e-06 0.000000e+00 9.844745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 131 + NH2_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.941564e-06 ; 0.354519 -3.941564e-06 0.000000e+00 1.249637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 132 + NH2_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.776656e-06 ; 0.365993 -5.776656e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 133 + NH2_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.571398e-06 ; 0.342122 -2.571398e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 117 134 + NH2_Lyso_14 O_Lyso_16 1 0.000000e+00 4.992386e-07 ; 0.298441 -4.992386e-07 0.000000e+00 1.874535e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 136 + NH2_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.223908e-06 ; 0.376926 -8.223908e-06 0.000000e+00 2.523690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 138 + NH2_Lyso_14 CB_Lyso_17 1 0.000000e+00 8.472494e-06 ; 0.377863 -8.472494e-06 0.000000e+00 3.128097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 139 + NH2_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.692316e-06 ; 0.352594 -3.692316e-06 0.000000e+00 7.844625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 140 + NH2_Lyso_14 CG2_Lyso_17 1 0.000000e+00 3.070988e-06 ; 0.347221 -3.070988e-06 0.000000e+00 3.151125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 141 + NH2_Lyso_14 CD_Lyso_17 1 0.000000e+00 6.722854e-06 ; 0.370649 -6.722854e-06 0.000000e+00 6.451940e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 142 NH2_Lyso_14 CA_Lyso_18 1 5.079705e-03 2.774276e-05 ; 0.419648 2.325237e-01 1.506245e-01 1.716727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 146 NH2_Lyso_14 CB_Lyso_18 1 8.657993e-04 8.014217e-07 ; 0.312182 2.338371e-01 2.589073e-01 2.877227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 147 NH2_Lyso_14 CG_Lyso_18 1 1.767974e-03 2.540034e-06 ; 0.335913 3.076466e-01 5.365668e-01 1.003952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 148 @@ -16022,18 +16774,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_14 CE2_Lyso_18 1 7.395384e-04 4.860910e-07 ; 0.294867 2.812832e-01 5.535598e-01 2.468815e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 152 NH2_Lyso_14 CZ_Lyso_18 1 1.100875e-03 1.137422e-06 ; 0.317954 2.663757e-01 4.486618e-01 2.665785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 153 NH2_Lyso_14 OH_Lyso_18 1 5.617635e-04 3.442150e-07 ; 0.291438 2.292014e-01 2.739053e-01 3.327905e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 117 154 - NH2_Lyso_14 N_Lyso_19 1 0.000000e+00 1.308241e-06 ; 0.323388 -1.308241e-06 5.665000e-05 5.544500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 157 - NH2_Lyso_14 CA_Lyso_19 1 0.000000e+00 7.934888e-06 ; 0.375804 -7.934888e-06 1.055927e-03 4.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 158 NH2_Lyso_14 O_Lyso_19 1 1.043842e-03 1.954572e-06 ; 0.351077 1.393664e-01 2.105282e-02 1.000225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 165 NH2_Lyso_14 CA_Lyso_20 1 3.429224e-03 3.268193e-05 ; 0.460453 8.995476e-02 8.135400e-03 3.093400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 167 - NH2_Lyso_14 C_Lyso_28 1 0.000000e+00 1.594100e-06 ; 0.328758 -1.594100e-06 9.924225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 235 - NH2_Lyso_14 N_Lyso_29 1 0.000000e+00 1.113447e-06 ; 0.319072 -1.113447e-06 2.429625e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 237 NH2_Lyso_14 CA_Lyso_29 1 9.640262e-04 2.585883e-06 ; 0.372752 8.984808e-02 8.118717e-03 2.499250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 238 NH2_Lyso_14 CG2_Lyso_29 1 6.380257e-04 1.317237e-06 ; 0.356838 7.725958e-02 6.372145e-03 5.002500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 241 - NH2_Lyso_14 C_Lyso_29 1 0.000000e+00 1.750871e-06 ; 0.331338 -1.750871e-06 5.027325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 243 - NH2_Lyso_14 O_Lyso_29 1 0.000000e+00 5.697457e-07 ; 0.301745 -5.697457e-07 4.235875e-04 1.675000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 244 - NH2_Lyso_14 N_Lyso_30 1 0.000000e+00 9.890421e-07 ; 0.315938 -9.890421e-07 6.157175e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 245 - NH2_Lyso_14 CA_Lyso_30 1 0.000000e+00 4.225723e-06 ; 0.356581 -4.225723e-06 5.417425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 246 C_Lyso_14 CG_Lyso_15 1 0.000000e+00 7.626102e-06 ; 0.374563 -7.626102e-06 9.999932e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 123 C_Lyso_14 CD1_Lyso_15 1 0.000000e+00 4.271156e-06 ; 0.356899 -4.271156e-06 9.971332e-01 6.331590e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 124 C_Lyso_14 CD2_Lyso_15 1 0.000000e+00 4.271156e-06 ; 0.356899 -4.271156e-06 9.971332e-01 6.331590e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 125 @@ -16042,15 +16786,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.601660e-06 ; 0.365056 -5.601660e-06 1.000000e+00 8.052470e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 129 C_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.541563e-05 ; 0.414087 -2.541563e-05 1.026716e-01 2.005182e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 130 C_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.819668e-05 ; 0.402716 -1.819668e-05 1.776310e-02 1.849616e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 131 - C_Lyso_14 CD_Lyso_16 1 0.000000e+00 4.487404e-06 ; 0.358371 -4.487404e-06 5.973600e-04 3.167205e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 132 - C_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.494788e-06 ; 0.358420 -4.494788e-06 4.794750e-04 2.257432e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 133 + C_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.634975e-06 ; 0.352134 -3.634975e-06 5.973600e-04 3.167205e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 132 + C_Lyso_14 CE_Lyso_16 1 0.000000e+00 3.429538e-06 ; 0.350431 -3.429538e-06 4.794750e-04 2.257432e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 133 + C_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.547372e-06 ; 0.327944 -1.547372e-06 0.000000e+00 1.786180e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 118 134 C_Lyso_14 C_Lyso_16 1 3.775724e-03 2.009281e-05 ; 0.417837 1.773780e-01 7.299592e-01 2.404115e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 135 C_Lyso_14 O_Lyso_16 1 1.662329e-03 3.456872e-06 ; 0.357268 1.998439e-01 8.729236e-01 1.865892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 118 136 + C_Lyso_14 N_Lyso_17 1 0.000000e+00 1.571178e-06 ; 0.328361 -1.571178e-06 0.000000e+00 1.893987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 118 137 + C_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.459799e-05 ; 0.395389 -1.459799e-05 0.000000e+00 3.127652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 138 + C_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.540920e-05 ; 0.397175 -1.540920e-05 0.000000e+00 4.696962e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 139 + C_Lyso_14 CG1_Lyso_17 1 0.000000e+00 2.778778e-06 ; 0.344340 -2.778778e-06 0.000000e+00 7.678505e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 140 + C_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.437832e-06 ; 0.364154 -5.437832e-06 0.000000e+00 3.859385e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 141 + C_Lyso_14 CD_Lyso_17 1 0.000000e+00 5.518559e-06 ; 0.364602 -5.518559e-06 0.000000e+00 4.315700e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 142 C_Lyso_14 CD1_Lyso_18 1 5.826862e-03 3.107917e-05 ; 0.417996 2.731115e-01 2.760673e-01 3.220250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 149 C_Lyso_14 CD2_Lyso_18 1 5.826862e-03 3.107917e-05 ; 0.417996 2.731115e-01 2.760673e-01 3.220250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 150 C_Lyso_14 CE1_Lyso_18 1 5.437306e-03 2.632556e-05 ; 0.411307 2.807566e-01 3.198192e-01 7.524250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 151 C_Lyso_14 CE2_Lyso_18 1 5.437306e-03 2.632556e-05 ; 0.411307 2.807566e-01 3.198192e-01 7.524250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 152 - C_Lyso_14 CZ_Lyso_18 1 0.000000e+00 2.776682e-06 ; 0.344319 -2.776682e-06 9.201850e-04 1.228925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 153 C_Lyso_14 CA_Lyso_27 1 1.568774e-02 1.894140e-04 ; 0.478970 3.248246e-01 7.467572e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 226 C_Lyso_14 CB_Lyso_27 1 1.420877e-02 2.041856e-04 ; 0.493073 2.471883e-01 1.676390e-01 1.239750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 227 C_Lyso_14 CG1_Lyso_27 1 7.047795e-03 3.887746e-05 ; 0.420347 3.194101e-01 6.728694e-01 2.496250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 228 @@ -16071,18 +16821,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 O_Lyso_15 1 0.000000e+00 3.914711e-05 ; 0.429264 -3.914711e-05 9.986124e-01 9.050841e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 127 O_Lyso_14 N_Lyso_16 1 0.000000e+00 9.425807e-07 ; 0.314673 -9.425807e-07 9.427552e-01 6.870237e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 119 128 O_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.621035e-06 ; 0.370178 -6.621035e-06 8.256502e-01 5.369645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 129 - O_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.644438e-06 ; 0.352211 -3.644438e-06 1.991750e-05 2.226959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 130 - O_Lyso_14 CG_Lyso_16 1 0.000000e+00 4.170367e-06 ; 0.356190 -4.170367e-06 6.426325e-04 2.271593e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 131 + O_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.325391e-06 ; 0.339267 -2.325391e-06 1.991750e-05 2.226959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 130 + O_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.921605e-06 ; 0.354369 -3.921605e-06 6.426325e-04 2.271593e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 131 + O_Lyso_14 CD_Lyso_16 1 0.000000e+00 2.308726e-06 ; 0.339063 -2.308726e-06 0.000000e+00 7.265757e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 132 + O_Lyso_14 CE_Lyso_16 1 0.000000e+00 2.914649e-06 ; 0.345713 -2.914649e-06 0.000000e+00 5.365978e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 133 + O_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.194172e-06 ; 0.337629 -2.194172e-06 0.000000e+00 3.645506e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 119 134 O_Lyso_14 C_Lyso_16 1 1.723890e-03 4.942011e-06 ; 0.376905 1.503334e-01 3.178556e-01 1.761562e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 135 O_Lyso_14 O_Lyso_16 1 7.606589e-04 1.039535e-06 ; 0.333126 1.391492e-01 9.697054e-01 6.664593e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 136 - O_Lyso_14 CA_Lyso_17 1 0.000000e+00 5.579456e-06 ; 0.364935 -5.579456e-06 2.990000e-06 6.863115e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 138 - O_Lyso_14 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 144 + O_Lyso_14 N_Lyso_17 1 0.000000e+00 5.666779e-07 ; 0.301609 -5.666779e-07 0.000000e+00 4.700605e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 119 137 + O_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.657527e-06 ; 0.329829 -1.657527e-06 2.990000e-06 6.863115e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 138 + O_Lyso_14 CB_Lyso_17 1 0.000000e+00 2.917331e-06 ; 0.345739 -2.917331e-06 0.000000e+00 8.943772e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 139 + O_Lyso_14 CG1_Lyso_17 1 0.000000e+00 2.992840e-06 ; 0.346476 -2.992840e-06 0.000000e+00 1.163906e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 140 + O_Lyso_14 CG2_Lyso_17 1 0.000000e+00 2.269757e-06 ; 0.338583 -2.269757e-06 0.000000e+00 5.954865e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 141 + O_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.793134e-06 ; 0.331997 -1.793134e-06 0.000000e+00 7.749512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 142 + O_Lyso_14 O_Lyso_17 1 0.000000e+00 3.359084e-06 ; 0.349826 -3.359084e-06 0.000000e+00 3.153010e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 144 O_Lyso_14 CD1_Lyso_18 1 2.489112e-03 5.707656e-06 ; 0.363136 2.713757e-01 2.669984e-01 1.136425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 149 O_Lyso_14 CD2_Lyso_18 1 2.489112e-03 5.707656e-06 ; 0.363136 2.713757e-01 2.669984e-01 1.136425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 150 O_Lyso_14 CE1_Lyso_18 1 2.028201e-03 3.531410e-06 ; 0.346848 2.912152e-01 3.911169e-01 3.945775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 151 O_Lyso_14 CE2_Lyso_18 1 2.028201e-03 3.531410e-06 ; 0.346848 2.912152e-01 3.911169e-01 3.945775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 152 - O_Lyso_14 CZ_Lyso_18 1 0.000000e+00 8.601517e-07 ; 0.312283 -8.601517e-07 1.107960e-03 4.538800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 153 - O_Lyso_14 OH_Lyso_18 1 0.000000e+00 5.315593e-07 ; 0.300006 -5.315593e-07 6.980500e-05 1.069715e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 119 154 O_Lyso_14 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 156 O_Lyso_14 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 165 O_Lyso_14 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 170 @@ -16099,7 +16855,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 CA_Lyso_27 1 4.063888e-03 1.216270e-05 ; 0.379619 3.394639e-01 9.897374e-01 2.501250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 226 O_Lyso_14 CB_Lyso_27 1 6.369343e-03 3.099519e-05 ; 0.411655 3.272163e-01 7.819281e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 227 O_Lyso_14 CG1_Lyso_27 1 1.477549e-03 1.614756e-06 ; 0.320943 3.380002e-01 9.622500e-01 2.502000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 228 - O_Lyso_14 CG2_Lyso_27 1 0.000000e+00 2.029566e-06 ; 0.335442 -2.029566e-06 1.464550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 229 O_Lyso_14 CD_Lyso_27 1 1.474616e-03 1.687427e-06 ; 0.323413 3.221608e-01 7.094444e-01 3.384500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 230 O_Lyso_14 C_Lyso_27 1 2.604186e-03 5.000076e-06 ; 0.352547 3.390841e-01 9.825306e-01 2.497750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 231 O_Lyso_14 O_Lyso_27 1 7.814243e-03 5.395985e-05 ; 0.436379 2.829067e-01 3.333286e-01 1.095250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 232 @@ -16154,7 +16909,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 484 O_Lyso_14 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 485 O_Lyso_14 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 487 - O_Lyso_14 CA_Lyso_63 1 0.000000e+00 4.855940e-06 ; 0.360736 -4.855940e-06 4.765325e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 489 O_Lyso_14 CB_Lyso_63 1 2.261990e-03 8.067293e-06 ; 0.390876 1.585600e-01 3.045865e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 490 O_Lyso_14 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 492 O_Lyso_14 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 498 @@ -16293,16 +17047,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_15 CB_Lyso_16 1 0.000000e+00 4.499446e-06 ; 0.358451 -4.499446e-06 6.129998e-01 1.782060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 130 N_Lyso_15 CG_Lyso_16 1 0.000000e+00 3.928314e-06 ; 0.354419 -3.928314e-06 7.324407e-02 1.005873e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 131 N_Lyso_15 CD_Lyso_16 1 0.000000e+00 7.215183e-07 ; 0.307742 -7.215183e-07 3.259470e-03 5.646085e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 132 - N_Lyso_15 CE_Lyso_16 1 0.000000e+00 5.223898e-06 ; 0.362938 -5.223898e-06 1.396850e-04 2.195382e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 133 + N_Lyso_15 CE_Lyso_16 1 0.000000e+00 3.912687e-06 ; 0.354301 -3.912687e-06 1.396850e-04 2.195382e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 133 + N_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.601562e-06 ; 0.328886 -1.601562e-06 0.000000e+00 2.167832e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 120 134 N_Lyso_15 C_Lyso_16 1 2.422946e-03 1.100212e-05 ; 0.406932 1.333986e-01 3.961922e-01 3.041570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 135 N_Lyso_15 O_Lyso_16 1 1.467034e-03 3.193920e-06 ; 0.360009 1.684599e-01 3.003708e-01 1.174473e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 120 136 - N_Lyso_15 CD1_Lyso_18 1 0.000000e+00 3.002679e-06 ; 0.346571 -3.002679e-06 2.202500e-06 6.026500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 149 - N_Lyso_15 CD2_Lyso_18 1 0.000000e+00 3.002679e-06 ; 0.346571 -3.002679e-06 2.202500e-06 6.026500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 150 - N_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.641241e-06 ; 0.342887 -2.641241e-06 1.056500e-05 2.087100e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 151 - N_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.641241e-06 ; 0.342887 -2.641241e-06 1.056500e-05 2.087100e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 152 + N_Lyso_15 N_Lyso_17 1 0.000000e+00 8.949526e-07 ; 0.313317 -8.949526e-07 0.000000e+00 1.668957e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 120 137 + N_Lyso_15 CB_Lyso_17 1 0.000000e+00 7.601159e-06 ; 0.374461 -7.601159e-06 0.000000e+00 1.473817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 120 139 + N_Lyso_15 CG1_Lyso_17 1 0.000000e+00 4.001920e-06 ; 0.354968 -4.001920e-06 0.000000e+00 2.573247e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 140 N_Lyso_15 CG1_Lyso_27 1 7.083943e-03 5.109416e-05 ; 0.439558 2.455381e-01 1.623994e-01 1.104000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 228 N_Lyso_15 CD_Lyso_27 1 5.200050e-03 2.610938e-05 ; 0.413807 2.589158e-01 2.100786e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 120 230 - N_Lyso_15 N_Lyso_28 1 0.000000e+00 8.771452e-07 ; 0.312792 -8.771452e-07 1.421085e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 120 233 N_Lyso_15 CA_Lyso_28 1 6.984798e-03 5.065723e-05 ; 0.439961 2.407721e-01 1.481684e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 234 N_Lyso_15 CG1_Lyso_58 1 5.355767e-03 3.881485e-05 ; 0.439909 1.847504e-01 5.041776e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 450 N_Lyso_15 CD_Lyso_58 1 1.924686e-03 9.404615e-06 ; 0.411936 9.847335e-02 9.584480e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 120 452 @@ -16310,26 +17063,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_15 CG_Lyso_16 1 0.000000e+00 3.737172e-05 ; 0.427607 -3.737172e-05 6.019851e-01 8.627090e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 131 CA_Lyso_15 CD_Lyso_16 1 0.000000e+00 5.811334e-05 ; 0.443632 -5.811334e-05 1.046089e-01 2.882605e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 132 CA_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.410561e-04 ; 0.477657 -1.410561e-04 1.695331e-02 7.327099e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 133 - CA_Lyso_15 NZ_Lyso_16 1 0.000000e+00 8.008053e-06 ; 0.376092 -8.008053e-06 1.134675e-03 2.960554e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 121 134 + CA_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.531661e-06 ; 0.374175 -7.531661e-06 1.134675e-03 2.960554e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 121 134 CA_Lyso_15 C_Lyso_16 1 0.000000e+00 1.429182e-05 ; 0.394691 -1.429182e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 135 CA_Lyso_15 O_Lyso_16 1 0.000000e+00 4.901786e-06 ; 0.361019 -4.901786e-06 9.941370e-01 7.046348e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 136 CA_Lyso_15 N_Lyso_17 1 0.000000e+00 1.035538e-04 ; 0.465512 -1.035538e-04 2.924917e-02 4.380935e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 137 CA_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.302277e-04 ; 0.553690 -8.302277e-04 2.272769e-02 4.112195e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 138 - CA_Lyso_15 CD1_Lyso_18 1 0.000000e+00 1.800202e-05 ; 0.402356 -1.800202e-05 1.386875e-04 1.658362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 149 - CA_Lyso_15 CD2_Lyso_18 1 0.000000e+00 1.800202e-05 ; 0.402356 -1.800202e-05 1.386875e-04 1.658362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 150 - CA_Lyso_15 CE1_Lyso_18 1 0.000000e+00 1.734684e-05 ; 0.401115 -1.734684e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 151 - CA_Lyso_15 CE2_Lyso_18 1 0.000000e+00 1.734684e-05 ; 0.401115 -1.734684e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 152 + CA_Lyso_15 CB_Lyso_17 1 0.000000e+00 5.374334e-05 ; 0.440751 -5.374334e-05 0.000000e+00 1.723595e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 139 + CA_Lyso_15 CG1_Lyso_17 1 0.000000e+00 2.725904e-05 ; 0.416510 -2.725904e-05 0.000000e+00 1.554047e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 140 + CA_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.696061e-05 ; 0.400363 -1.696061e-05 0.000000e+00 6.610425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 141 + CA_Lyso_15 CD_Lyso_17 1 0.000000e+00 1.530625e-05 ; 0.396953 -1.530625e-05 0.000000e+00 4.739735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 142 + CA_Lyso_15 C_Lyso_17 1 0.000000e+00 5.875835e-06 ; 0.366513 -5.875835e-06 0.000000e+00 1.784336e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 143 + CA_Lyso_15 O_Lyso_17 1 0.000000e+00 2.383686e-06 ; 0.339968 -2.383686e-06 0.000000e+00 2.804916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 144 + CA_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.867585e-05 ; 0.403590 -1.867585e-05 0.000000e+00 5.542035e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 146 + CA_Lyso_15 CB_Lyso_18 1 0.000000e+00 3.810995e-05 ; 0.428305 -3.810995e-05 0.000000e+00 5.259812e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 147 + CA_Lyso_15 CD1_Lyso_18 1 0.000000e+00 1.312468e-05 ; 0.391899 -1.312468e-05 0.000000e+00 1.494450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 149 + CA_Lyso_15 CD2_Lyso_18 1 0.000000e+00 1.312468e-05 ; 0.391899 -1.312468e-05 0.000000e+00 1.494450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 150 + CA_Lyso_15 CE1_Lyso_18 1 0.000000e+00 1.477101e-05 ; 0.395777 -1.477101e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 151 + CA_Lyso_15 CE2_Lyso_18 1 0.000000e+00 1.477101e-05 ; 0.395777 -1.477101e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 152 + CA_Lyso_15 CZ_Lyso_18 1 0.000000e+00 1.445768e-05 ; 0.395071 -1.445768e-05 0.000000e+00 2.915227e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 153 + CA_Lyso_15 OH_Lyso_18 1 0.000000e+00 6.537511e-06 ; 0.369786 -6.537511e-06 0.000000e+00 3.595935e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 121 154 + CA_Lyso_15 CE_Lyso_19 1 0.000000e+00 3.255190e-05 ; 0.422715 -3.255190e-05 0.000000e+00 1.677120e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 162 CA_Lyso_15 CA_Lyso_27 1 3.748860e-02 1.177249e-03 ; 0.561688 2.984491e-01 4.495315e-01 1.537250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 226 CA_Lyso_15 CB_Lyso_27 1 3.436353e-02 9.433998e-04 ; 0.549245 3.129246e-01 5.939246e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 227 CA_Lyso_15 CG1_Lyso_27 1 9.083445e-03 6.072208e-05 ; 0.434026 3.396993e-01 9.942298e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 228 - CA_Lyso_15 CG2_Lyso_27 1 0.000000e+00 2.953877e-05 ; 0.419308 -2.953877e-05 2.912600e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 229 CA_Lyso_15 CD_Lyso_27 1 6.223425e-03 2.847944e-05 ; 0.407459 3.399910e-01 9.998273e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 230 - CA_Lyso_15 C_Lyso_27 1 0.000000e+00 1.315994e-05 ; 0.391987 -1.315994e-05 1.364900e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 231 CA_Lyso_15 N_Lyso_28 1 1.192617e-02 1.119241e-04 ; 0.459273 3.177006e-01 6.510949e-01 1.964000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 233 CA_Lyso_15 CA_Lyso_28 1 1.883899e-02 2.614439e-04 ; 0.490215 3.393727e-01 9.880014e-01 4.999500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 234 - CA_Lyso_15 C_Lyso_28 1 0.000000e+00 1.397516e-05 ; 0.393955 -1.397516e-05 9.070475e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 235 - CA_Lyso_15 O_Lyso_28 1 0.000000e+00 7.256295e-06 ; 0.373015 -7.256295e-06 1.086500e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 236 - CA_Lyso_15 O_Lyso_56 1 0.000000e+00 5.108236e-06 ; 0.362262 -5.108236e-06 3.202575e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 439 CA_Lyso_15 CA_Lyso_57 1 2.096258e-02 3.231598e-04 ; 0.498879 3.399478e-01 9.989966e-01 2.496750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 441 CA_Lyso_15 CB_Lyso_57 1 2.961780e-02 6.575668e-04 ; 0.530149 3.335076e-01 8.825572e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 442 CA_Lyso_15 CG1_Lyso_57 1 9.341066e-03 7.850135e-05 ; 0.450900 2.778790e-01 3.025914e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 443 @@ -16343,9 +17102,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_15 CD_Lyso_58 1 5.987103e-03 2.646478e-05 ; 0.405112 3.386142e-01 9.736861e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 452 CA_Lyso_15 C_Lyso_58 1 1.243613e-02 1.138465e-04 ; 0.457375 3.396185e-01 9.926852e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 453 CA_Lyso_15 O_Lyso_58 1 4.584657e-03 1.546026e-05 ; 0.387244 3.398888e-01 9.978620e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 454 - CA_Lyso_15 N_Lyso_59 1 0.000000e+00 1.044543e-05 ; 0.384513 -1.044543e-05 1.207625e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 455 CA_Lyso_15 CA_Lyso_59 1 3.599459e-02 1.158173e-03 ; 0.563970 2.796668e-01 3.131820e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 456 - CA_Lyso_15 C_Lyso_59 1 0.000000e+00 1.366005e-05 ; 0.393207 -1.366005e-05 1.062257e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 460 CA_Lyso_15 CB_Lyso_63 1 2.013805e-02 3.582777e-04 ; 0.510937 2.829796e-01 3.337967e-01 8.080000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 490 CB_Lyso_15 CA_Lyso_16 1 0.000000e+00 5.664798e-05 ; 0.442689 -5.664798e-05 1.000000e+00 9.999958e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 129 CB_Lyso_15 CB_Lyso_16 1 0.000000e+00 2.123815e-05 ; 0.407937 -2.123815e-05 8.768963e-01 4.863961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 130 @@ -16353,7 +17110,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.137554e-05 ; 0.387256 -1.137554e-05 1.217698e-02 2.482677e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 132 CB_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.855462e-05 ; 0.418125 -2.855462e-05 1.135751e-02 1.257099e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 133 CB_Lyso_15 NZ_Lyso_16 1 0.000000e+00 4.256568e-06 ; 0.356797 -4.256568e-06 2.376427e-03 8.019452e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 122 134 - CB_Lyso_15 C_Lyso_16 1 0.000000e+00 7.499984e-06 ; 0.374043 -7.499984e-06 4.886375e-04 5.939851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 135 + CB_Lyso_15 C_Lyso_16 1 0.000000e+00 6.453061e-06 ; 0.369386 -6.453061e-06 4.886375e-04 5.939851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 135 + CB_Lyso_15 O_Lyso_16 1 0.000000e+00 1.925878e-06 ; 0.333979 -1.925878e-06 0.000000e+00 2.405640e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 122 136 + CB_Lyso_15 N_Lyso_17 1 0.000000e+00 3.034352e-06 ; 0.346874 -3.034352e-06 0.000000e+00 9.223522e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 122 137 + CB_Lyso_15 CA_Lyso_17 1 0.000000e+00 2.561908e-05 ; 0.414362 -2.561908e-05 0.000000e+00 1.284559e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 138 + CB_Lyso_15 CB_Lyso_17 1 0.000000e+00 2.677418e-05 ; 0.415888 -2.677418e-05 0.000000e+00 9.230215e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 139 + CB_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.789799e-05 ; 0.402161 -1.789799e-05 0.000000e+00 9.493576e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 140 + CB_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.234323e-05 ; 0.389899 -1.234323e-05 0.000000e+00 4.867809e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 141 + CB_Lyso_15 CD_Lyso_17 1 0.000000e+00 1.030024e-05 ; 0.384064 -1.030024e-05 0.000000e+00 5.184367e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 142 + CB_Lyso_15 C_Lyso_17 1 0.000000e+00 3.446551e-06 ; 0.350576 -3.446551e-06 0.000000e+00 2.205684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 143 + CB_Lyso_15 O_Lyso_17 1 0.000000e+00 3.257944e-06 ; 0.348936 -3.257944e-06 0.000000e+00 3.510753e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 122 144 + CB_Lyso_15 N_Lyso_18 1 0.000000e+00 3.774321e-06 ; 0.353240 -3.774321e-06 0.000000e+00 1.716177e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 122 145 + CB_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.440840e-05 ; 0.394958 -1.440840e-05 0.000000e+00 1.008558e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 146 + CB_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.067157e-05 ; 0.385199 -1.067157e-05 0.000000e+00 7.650695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 147 + CB_Lyso_15 CG_Lyso_18 1 0.000000e+00 6.591148e-06 ; 0.370038 -6.591148e-06 0.000000e+00 1.879325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 148 + CB_Lyso_15 CD1_Lyso_18 1 0.000000e+00 7.213492e-06 ; 0.372831 -7.213492e-06 0.000000e+00 3.574217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 149 + CB_Lyso_15 CD2_Lyso_18 1 0.000000e+00 7.213492e-06 ; 0.372831 -7.213492e-06 0.000000e+00 3.574217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 150 + CB_Lyso_15 CE1_Lyso_18 1 0.000000e+00 3.209504e-06 ; 0.348500 -3.209504e-06 0.000000e+00 5.906132e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 151 + CB_Lyso_15 CE2_Lyso_18 1 0.000000e+00 3.209504e-06 ; 0.348500 -3.209504e-06 0.000000e+00 5.906132e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 152 + CB_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.378505e-06 ; 0.339906 -2.378505e-06 0.000000e+00 5.701770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 153 + CB_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.353718e-06 ; 0.349779 -3.353718e-06 0.000000e+00 5.504217e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 122 154 + CB_Lyso_15 CE_Lyso_19 1 0.000000e+00 1.692920e-05 ; 0.400301 -1.692920e-05 0.000000e+00 2.709597e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 162 + CB_Lyso_15 NZ_Lyso_19 1 0.000000e+00 6.730664e-06 ; 0.370685 -6.730664e-06 0.000000e+00 2.177672e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 122 163 CB_Lyso_15 CG1_Lyso_27 1 8.713440e-03 1.391542e-04 ; 0.501824 1.364027e-01 1.988579e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 228 CB_Lyso_15 CD_Lyso_27 1 9.790033e-03 1.291803e-04 ; 0.486111 1.854864e-01 5.113692e-02 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 230 CB_Lyso_15 CA_Lyso_57 1 2.310552e-02 4.019037e-04 ; 0.509019 3.320853e-01 8.587306e-01 1.513000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 441 @@ -16372,31 +17150,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_15 CA_Lyso_59 1 2.133499e-02 3.380299e-04 ; 0.501161 3.366432e-01 9.374474e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 456 CB_Lyso_15 C_Lyso_59 1 1.036534e-02 1.023215e-04 ; 0.463160 2.625063e-01 2.251062e-01 1.186500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 460 CB_Lyso_15 CA_Lyso_60 1 2.267580e-02 4.994857e-04 ; 0.529452 2.573606e-01 2.038847e-01 8.497500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 463 - CB_Lyso_15 CB_Lyso_60 1 0.000000e+00 2.346400e-05 ; 0.411339 -2.346400e-05 4.805000e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 464 CB_Lyso_15 CG_Lyso_60 1 5.022149e-03 8.089167e-05 ; 0.502538 7.794986e-02 6.457350e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 465 - CB_Lyso_15 CD_Lyso_60 1 0.000000e+00 2.958221e-05 ; 0.419359 -2.958221e-05 3.595000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 466 - CB_Lyso_15 CE_Lyso_60 1 0.000000e+00 1.758366e-05 ; 0.401568 -1.758366e-05 5.806425e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 467 CB_Lyso_15 CB_Lyso_63 1 7.670989e-03 1.092944e-04 ; 0.492369 1.345999e-01 1.920779e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 490 CG_Lyso_15 O_Lyso_15 1 0.000000e+00 4.863110e-05 ; 0.437095 -4.863110e-05 9.999959e-01 9.994769e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 127 CG_Lyso_15 N_Lyso_16 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 9.999809e-01 9.999898e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 128 CG_Lyso_15 CA_Lyso_16 1 0.000000e+00 6.253557e-04 ; 0.540768 -6.253557e-04 9.192508e-01 9.934672e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 129 + CG_Lyso_15 CB_Lyso_16 1 0.000000e+00 2.807337e-05 ; 0.417533 -2.807337e-05 0.000000e+00 1.995593e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 130 CG_Lyso_15 CG_Lyso_16 1 0.000000e+00 4.535644e-04 ; 0.526486 -4.535644e-04 8.849767e-03 7.685756e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 131 CG_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.490541e-05 ; 0.396076 -1.490541e-05 2.991355e-03 1.766379e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 132 - CG_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.458507e-05 ; 0.412942 -2.458507e-05 4.927325e-04 1.267197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 133 - CG_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.114131e-05 ; 0.386585 -1.114131e-05 2.070575e-04 7.183705e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 134 - CG_Lyso_15 CG1_Lyso_27 1 0.000000e+00 3.192216e-05 ; 0.422028 -3.192216e-05 1.409090e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 228 + CG_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.936726e-05 ; 0.404814 -1.936726e-05 4.927325e-04 1.267197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 133 + CG_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.272896e-06 ; 0.373086 -7.272896e-06 2.070575e-04 7.183705e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 134 + CG_Lyso_15 C_Lyso_16 1 0.000000e+00 1.337406e-05 ; 0.392514 -1.337406e-05 0.000000e+00 2.388574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 135 + CG_Lyso_15 O_Lyso_16 1 0.000000e+00 6.015279e-06 ; 0.367230 -6.015279e-06 0.000000e+00 1.725693e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 136 + CG_Lyso_15 N_Lyso_17 1 0.000000e+00 5.719588e-06 ; 0.365691 -5.719588e-06 0.000000e+00 6.301872e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 137 + CG_Lyso_15 CA_Lyso_17 1 0.000000e+00 5.426399e-05 ; 0.441106 -5.426399e-05 0.000000e+00 1.406953e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 138 + CG_Lyso_15 CB_Lyso_17 1 0.000000e+00 5.573378e-05 ; 0.442089 -5.573378e-05 0.000000e+00 9.559704e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 139 + CG_Lyso_15 CG1_Lyso_17 1 0.000000e+00 3.177315e-05 ; 0.421863 -3.177315e-05 0.000000e+00 9.135094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 140 + CG_Lyso_15 CG2_Lyso_17 1 0.000000e+00 2.483640e-05 ; 0.413292 -2.483640e-05 0.000000e+00 4.761124e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 141 + CG_Lyso_15 CD_Lyso_17 1 0.000000e+00 2.174172e-05 ; 0.408734 -2.174172e-05 0.000000e+00 5.756338e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 142 + CG_Lyso_15 C_Lyso_17 1 0.000000e+00 6.799131e-06 ; 0.370998 -6.799131e-06 0.000000e+00 1.553971e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 143 + CG_Lyso_15 O_Lyso_17 1 0.000000e+00 5.570303e-06 ; 0.364885 -5.570303e-06 0.000000e+00 2.941507e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 144 + CG_Lyso_15 CA_Lyso_18 1 0.000000e+00 2.898937e-05 ; 0.418652 -2.898937e-05 0.000000e+00 1.179743e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 146 + CG_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.946157e-05 ; 0.404978 -1.946157e-05 0.000000e+00 8.922687e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 147 + CG_Lyso_15 CG_Lyso_18 1 0.000000e+00 1.410460e-05 ; 0.394258 -1.410460e-05 0.000000e+00 2.442352e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 148 + CG_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.105611e-06 ; 0.362246 -5.105611e-06 0.000000e+00 5.868203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 149 + CG_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.105611e-06 ; 0.362246 -5.105611e-06 0.000000e+00 5.868203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 150 + CG_Lyso_15 CE1_Lyso_18 1 0.000000e+00 7.452344e-06 ; 0.373845 -7.452344e-06 0.000000e+00 1.125140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 151 + CG_Lyso_15 CE2_Lyso_18 1 0.000000e+00 7.452344e-06 ; 0.373845 -7.452344e-06 0.000000e+00 1.125140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 152 + CG_Lyso_15 CZ_Lyso_18 1 0.000000e+00 6.198419e-06 ; 0.368149 -6.198419e-06 0.000000e+00 1.126571e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 153 + CG_Lyso_15 OH_Lyso_18 1 0.000000e+00 5.013888e-06 ; 0.361699 -5.013888e-06 0.000000e+00 1.223088e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 123 154 + CG_Lyso_15 CG_Lyso_19 1 0.000000e+00 3.480579e-05 ; 0.425080 -3.480579e-05 0.000000e+00 2.666037e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 160 + CG_Lyso_15 CD_Lyso_19 1 0.000000e+00 3.709050e-05 ; 0.427338 -3.709050e-05 0.000000e+00 4.265012e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 161 + CG_Lyso_15 CE_Lyso_19 1 0.000000e+00 1.479053e-05 ; 0.395821 -1.479053e-05 0.000000e+00 7.360827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 162 + CG_Lyso_15 NZ_Lyso_19 1 0.000000e+00 1.195531e-05 ; 0.388863 -1.195531e-05 0.000000e+00 5.783827e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 163 CG_Lyso_15 CA_Lyso_28 1 2.056956e-02 4.158535e-04 ; 0.521938 2.543606e-01 1.924481e-01 7.540250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 234 - CG_Lyso_15 C_Lyso_28 1 0.000000e+00 2.499877e-05 ; 0.413517 -2.499877e-05 3.612500e-06 2.498750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 235 CG_Lyso_15 CA_Lyso_57 1 1.103217e-02 3.811175e-04 ; 0.570689 7.983674e-02 6.696115e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 441 CG_Lyso_15 CB_Lyso_57 1 1.455949e-02 4.976441e-04 ; 0.569677 1.064911e-01 1.118336e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 442 CG_Lyso_15 CG1_Lyso_57 1 1.475080e-02 2.356265e-04 ; 0.501843 2.308592e-01 1.224371e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 443 CG_Lyso_15 CG2_Lyso_57 1 1.475080e-02 2.356265e-04 ; 0.501843 2.308592e-01 1.224371e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 444 - CG_Lyso_15 C_Lyso_57 1 0.000000e+00 1.670519e-05 ; 0.399857 -1.670519e-05 2.308375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 445 CG_Lyso_15 N_Lyso_58 1 8.479631e-03 9.553459e-05 ; 0.473475 1.881626e-01 5.383924e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 447 CG_Lyso_15 CA_Lyso_58 1 2.452002e-02 4.424030e-04 ; 0.512133 3.397533e-01 9.952637e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 448 CG_Lyso_15 CB_Lyso_58 1 3.137936e-02 7.326476e-04 ; 0.534616 3.359953e-01 9.258330e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 449 CG_Lyso_15 CG1_Lyso_58 1 1.106643e-02 9.012276e-05 ; 0.448543 3.397193e-01 9.946134e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 450 - CG_Lyso_15 CG2_Lyso_58 1 0.000000e+00 3.625180e-05 ; 0.426525 -3.625180e-05 4.578750e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 451 CG_Lyso_15 CD_Lyso_58 1 1.526475e-02 1.919260e-04 ; 0.482215 3.035188e-01 4.955958e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 452 CG_Lyso_15 C_Lyso_58 1 8.815726e-03 5.717002e-05 ; 0.431836 3.398504e-01 9.971259e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 453 CG_Lyso_15 O_Lyso_58 1 2.263084e-03 3.765997e-06 ; 0.344241 3.399864e-01 9.997375e-01 2.497500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 454 @@ -16415,11 +17210,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_15 CB_Lyso_63 1 1.375007e-02 1.410946e-04 ; 0.466159 3.349957e-01 9.081958e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 490 CD1_Lyso_15 C_Lyso_15 1 0.000000e+00 1.966482e-05 ; 0.405329 -1.966482e-05 9.995972e-01 9.982045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 126 CD1_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.955202e-03 1.536225e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 127 - CD1_Lyso_15 N_Lyso_16 1 0.000000e+00 5.495171e-06 ; 0.364473 -5.495171e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 128 + CD1_Lyso_15 N_Lyso_16 1 0.000000e+00 4.517899e-06 ; 0.358573 -4.517899e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 128 + CD1_Lyso_15 CA_Lyso_16 1 0.000000e+00 2.283653e-05 ; 0.410411 -2.283653e-05 0.000000e+00 2.947243e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 129 + CD1_Lyso_15 CB_Lyso_16 1 0.000000e+00 7.221536e-06 ; 0.372866 -7.221536e-06 0.000000e+00 1.993228e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 130 + CD1_Lyso_15 CG_Lyso_16 1 0.000000e+00 7.616470e-06 ; 0.374524 -7.616470e-06 0.000000e+00 2.427934e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 131 + CD1_Lyso_15 CD_Lyso_16 1 0.000000e+00 4.396822e-06 ; 0.357763 -4.396822e-06 0.000000e+00 6.514722e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 132 + CD1_Lyso_15 CE_Lyso_16 1 0.000000e+00 7.146710e-06 ; 0.372542 -7.146710e-06 0.000000e+00 6.703660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 133 + CD1_Lyso_15 NZ_Lyso_16 1 0.000000e+00 5.053363e-06 ; 0.361936 -5.053363e-06 0.000000e+00 5.563152e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 124 134 + CD1_Lyso_15 C_Lyso_16 1 0.000000e+00 3.575171e-06 ; 0.351648 -3.575171e-06 0.000000e+00 6.206103e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 135 + CD1_Lyso_15 O_Lyso_16 1 0.000000e+00 2.285807e-06 ; 0.338782 -2.285807e-06 0.000000e+00 6.297041e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 136 + CD1_Lyso_15 N_Lyso_17 1 0.000000e+00 1.359346e-06 ; 0.324422 -1.359346e-06 0.000000e+00 1.307413e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 137 + CD1_Lyso_15 CA_Lyso_17 1 0.000000e+00 1.419555e-05 ; 0.394469 -1.419555e-05 0.000000e+00 2.784649e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 138 + CD1_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.748506e-05 ; 0.401380 -1.748506e-05 0.000000e+00 3.143845e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 139 + CD1_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.291555e-05 ; 0.391375 -1.291555e-05 0.000000e+00 3.560571e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 140 + CD1_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.050390e-05 ; 0.384691 -1.050390e-05 0.000000e+00 1.701744e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 141 + CD1_Lyso_15 CD_Lyso_17 1 0.000000e+00 8.667013e-06 ; 0.378578 -8.667013e-06 0.000000e+00 2.597912e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 142 + CD1_Lyso_15 C_Lyso_17 1 0.000000e+00 1.819053e-06 ; 0.332394 -1.819053e-06 0.000000e+00 6.552997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 143 + CD1_Lyso_15 O_Lyso_17 1 0.000000e+00 2.648528e-06 ; 0.342965 -2.648528e-06 0.000000e+00 1.492571e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 144 + CD1_Lyso_15 CA_Lyso_18 1 0.000000e+00 8.763301e-06 ; 0.378927 -8.763301e-06 0.000000e+00 6.057885e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 146 + CD1_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.384785e-05 ; 0.393654 -1.384785e-05 0.000000e+00 5.405570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 147 + CD1_Lyso_15 CG_Lyso_18 1 0.000000e+00 5.027219e-06 ; 0.361780 -5.027219e-06 0.000000e+00 2.186022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 148 + CD1_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 149 + CD1_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 150 + CD1_Lyso_15 CE1_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 151 + CD1_Lyso_15 CE2_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 152 + CD1_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.840965e-06 ; 0.344976 -2.840965e-06 0.000000e+00 8.926887e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 153 + CD1_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.816714e-06 ; 0.353569 -3.816714e-06 0.000000e+00 1.204584e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 124 154 + CD1_Lyso_15 CG_Lyso_19 1 0.000000e+00 1.247205e-05 ; 0.390237 -1.247205e-05 0.000000e+00 2.474567e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 160 + CD1_Lyso_15 CD_Lyso_19 1 0.000000e+00 1.344391e-05 ; 0.392685 -1.344391e-05 0.000000e+00 4.297433e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 161 + CD1_Lyso_15 CE_Lyso_19 1 0.000000e+00 7.880419e-06 ; 0.375589 -7.880419e-06 0.000000e+00 6.627085e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 162 + CD1_Lyso_15 NZ_Lyso_19 1 0.000000e+00 8.039660e-06 ; 0.376215 -8.039660e-06 0.000000e+00 6.605207e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 124 163 CD1_Lyso_15 CG1_Lyso_27 1 4.218602e-03 5.642503e-05 ; 0.487211 7.885067e-02 6.570257e-03 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 228 CD1_Lyso_15 N_Lyso_28 1 2.374670e-03 1.461919e-05 ; 0.428108 9.643243e-02 9.215367e-03 2.501250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 233 CD1_Lyso_15 CA_Lyso_28 1 9.424914e-03 7.179080e-05 ; 0.443573 3.093329e-01 5.542626e-01 9.359750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 234 - CD1_Lyso_15 O_Lyso_28 1 0.000000e+00 1.748886e-06 ; 0.331307 -1.748886e-06 4.965575e-04 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 236 CD1_Lyso_15 CG1_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 443 CD1_Lyso_15 CG2_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 444 CD1_Lyso_15 N_Lyso_58 1 2.944665e-03 2.041694e-05 ; 0.436676 1.061748e-01 1.111550e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 447 @@ -16432,7 +17255,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_15 N_Lyso_59 1 5.684904e-03 2.596427e-05 ; 0.407326 3.111789e-01 5.743057e-01 2.208500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 455 CD1_Lyso_15 CA_Lyso_59 1 5.755882e-03 2.441828e-05 ; 0.402347 3.391944e-01 9.846173e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 456 CD1_Lyso_15 CB_Lyso_59 1 1.880394e-02 3.130994e-04 ; 0.505327 2.823291e-01 3.296447e-01 2.487750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 457 - CD1_Lyso_15 CG2_Lyso_59 1 0.000000e+00 9.263695e-06 ; 0.380685 -9.263695e-06 8.665025e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 459 CD1_Lyso_15 C_Lyso_59 1 1.787425e-03 2.354798e-06 ; 0.331096 3.391893e-01 9.845216e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 460 CD1_Lyso_15 O_Lyso_59 1 1.294196e-03 1.235659e-06 ; 0.313798 3.388767e-01 9.786168e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 461 CD1_Lyso_15 N_Lyso_60 1 2.143166e-03 3.411811e-06 ; 0.341708 3.365633e-01 9.360088e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 462 @@ -16448,11 +17270,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_15 CB_Lyso_63 1 1.631946e-03 1.964987e-06 ; 0.326169 3.388380e-01 9.778873e-01 2.501750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 490 CD2_Lyso_15 C_Lyso_15 1 0.000000e+00 1.966482e-05 ; 0.405329 -1.966482e-05 9.995972e-01 9.982045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 126 CD2_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.299870e-01 1.851696e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 127 - CD2_Lyso_15 N_Lyso_16 1 0.000000e+00 5.495171e-06 ; 0.364473 -5.495171e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 128 + CD2_Lyso_15 N_Lyso_16 1 0.000000e+00 4.517899e-06 ; 0.358573 -4.517899e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 128 + CD2_Lyso_15 CA_Lyso_16 1 0.000000e+00 2.283653e-05 ; 0.410411 -2.283653e-05 0.000000e+00 2.947243e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 129 + CD2_Lyso_15 CB_Lyso_16 1 0.000000e+00 7.221536e-06 ; 0.372866 -7.221536e-06 0.000000e+00 1.993228e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 130 + CD2_Lyso_15 CG_Lyso_16 1 0.000000e+00 7.616470e-06 ; 0.374524 -7.616470e-06 0.000000e+00 2.427934e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 131 + CD2_Lyso_15 CD_Lyso_16 1 0.000000e+00 4.396822e-06 ; 0.357763 -4.396822e-06 0.000000e+00 6.514722e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 132 + CD2_Lyso_15 CE_Lyso_16 1 0.000000e+00 7.146710e-06 ; 0.372542 -7.146710e-06 0.000000e+00 6.703660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 133 + CD2_Lyso_15 NZ_Lyso_16 1 0.000000e+00 5.053363e-06 ; 0.361936 -5.053363e-06 0.000000e+00 5.563152e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 125 134 + CD2_Lyso_15 C_Lyso_16 1 0.000000e+00 3.575171e-06 ; 0.351648 -3.575171e-06 0.000000e+00 6.206103e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 135 + CD2_Lyso_15 O_Lyso_16 1 0.000000e+00 2.285807e-06 ; 0.338782 -2.285807e-06 0.000000e+00 6.297041e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 136 + CD2_Lyso_15 N_Lyso_17 1 0.000000e+00 1.359346e-06 ; 0.324422 -1.359346e-06 0.000000e+00 1.307413e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 137 + CD2_Lyso_15 CA_Lyso_17 1 0.000000e+00 1.419555e-05 ; 0.394469 -1.419555e-05 0.000000e+00 2.784649e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 138 + CD2_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.748506e-05 ; 0.401380 -1.748506e-05 0.000000e+00 3.143845e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 139 + CD2_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.291555e-05 ; 0.391375 -1.291555e-05 0.000000e+00 3.560571e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 140 + CD2_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.050390e-05 ; 0.384691 -1.050390e-05 0.000000e+00 1.701744e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 141 + CD2_Lyso_15 CD_Lyso_17 1 0.000000e+00 8.667013e-06 ; 0.378578 -8.667013e-06 0.000000e+00 2.597912e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 142 + CD2_Lyso_15 C_Lyso_17 1 0.000000e+00 1.819053e-06 ; 0.332394 -1.819053e-06 0.000000e+00 6.552997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 143 + CD2_Lyso_15 O_Lyso_17 1 0.000000e+00 2.648528e-06 ; 0.342965 -2.648528e-06 0.000000e+00 1.492571e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 144 + CD2_Lyso_15 CA_Lyso_18 1 0.000000e+00 8.763301e-06 ; 0.378927 -8.763301e-06 0.000000e+00 6.057885e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 146 + CD2_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.384785e-05 ; 0.393654 -1.384785e-05 0.000000e+00 5.405570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 147 + CD2_Lyso_15 CG_Lyso_18 1 0.000000e+00 5.027219e-06 ; 0.361780 -5.027219e-06 0.000000e+00 2.186022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 148 + CD2_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 149 + CD2_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 150 + CD2_Lyso_15 CE1_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 151 + CD2_Lyso_15 CE2_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 152 + CD2_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.840965e-06 ; 0.344976 -2.840965e-06 0.000000e+00 8.926887e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 153 + CD2_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.816714e-06 ; 0.353569 -3.816714e-06 0.000000e+00 1.204584e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 125 154 + CD2_Lyso_15 CG_Lyso_19 1 0.000000e+00 1.247205e-05 ; 0.390237 -1.247205e-05 0.000000e+00 2.474567e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 160 + CD2_Lyso_15 CD_Lyso_19 1 0.000000e+00 1.344391e-05 ; 0.392685 -1.344391e-05 0.000000e+00 4.297433e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 161 + CD2_Lyso_15 CE_Lyso_19 1 0.000000e+00 7.880419e-06 ; 0.375589 -7.880419e-06 0.000000e+00 6.627085e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 162 + CD2_Lyso_15 NZ_Lyso_19 1 0.000000e+00 8.039660e-06 ; 0.376215 -8.039660e-06 0.000000e+00 6.605207e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 125 163 CD2_Lyso_15 CG1_Lyso_27 1 4.218602e-03 5.642503e-05 ; 0.487211 7.885067e-02 6.570257e-03 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 228 CD2_Lyso_15 N_Lyso_28 1 2.374670e-03 1.461919e-05 ; 0.428108 9.643243e-02 9.215367e-03 2.501250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 233 CD2_Lyso_15 CA_Lyso_28 1 9.424914e-03 7.179080e-05 ; 0.443573 3.093329e-01 5.542626e-01 9.359750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 234 - CD2_Lyso_15 O_Lyso_28 1 0.000000e+00 1.748886e-06 ; 0.331307 -1.748886e-06 4.965575e-04 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 236 CD2_Lyso_15 CG1_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 443 CD2_Lyso_15 CG2_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 444 CD2_Lyso_15 N_Lyso_58 1 2.944665e-03 2.041694e-05 ; 0.436676 1.061748e-01 1.111550e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 447 @@ -16465,7 +17315,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_15 N_Lyso_59 1 5.684904e-03 2.596427e-05 ; 0.407326 3.111789e-01 5.743057e-01 2.208500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 455 CD2_Lyso_15 CA_Lyso_59 1 5.755882e-03 2.441828e-05 ; 0.402347 3.391944e-01 9.846173e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 456 CD2_Lyso_15 CB_Lyso_59 1 1.880394e-02 3.130994e-04 ; 0.505327 2.823291e-01 3.296447e-01 2.487750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 457 - CD2_Lyso_15 CG2_Lyso_59 1 0.000000e+00 9.263695e-06 ; 0.380685 -9.263695e-06 8.665025e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 459 CD2_Lyso_15 C_Lyso_59 1 1.787425e-03 2.354798e-06 ; 0.331096 3.391893e-01 9.845216e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 460 CD2_Lyso_15 O_Lyso_59 1 1.294196e-03 1.235659e-06 ; 0.313798 3.388767e-01 9.786168e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 461 CD2_Lyso_15 N_Lyso_60 1 2.143166e-03 3.411811e-06 ; 0.341708 3.365633e-01 9.360088e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 462 @@ -16482,18 +17331,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_15 CG_Lyso_16 1 0.000000e+00 4.964293e-06 ; 0.361400 -4.964293e-06 1.000000e+00 9.996120e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 131 C_Lyso_15 CD_Lyso_16 1 0.000000e+00 7.231140e-06 ; 0.372907 -7.231140e-06 2.593619e-01 4.080464e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 132 C_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.683519e-05 ; 0.415967 -2.683519e-05 1.907028e-02 7.711476e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 133 - C_Lyso_15 NZ_Lyso_16 1 0.000000e+00 3.608013e-06 ; 0.351916 -3.608013e-06 4.445000e-06 1.475608e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 126 134 + C_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.312872e-06 ; 0.323483 -1.312872e-06 4.445000e-06 1.475608e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 126 134 C_Lyso_15 O_Lyso_16 1 0.000000e+00 2.944940e-06 ; 0.346011 -2.944940e-06 9.999679e-01 9.031103e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 136 C_Lyso_15 N_Lyso_17 1 0.000000e+00 2.320978e-05 ; 0.410966 -2.320978e-05 9.133690e-01 9.435469e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 137 C_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.642460e-05 ; 0.458550 -8.642460e-05 2.783460e-01 7.450891e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 138 + C_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.159333e-05 ; 0.387868 -1.159333e-05 0.000000e+00 2.522444e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 139 + C_Lyso_15 CG1_Lyso_17 1 0.000000e+00 5.915818e-06 ; 0.366720 -5.915818e-06 0.000000e+00 1.942158e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 140 + C_Lyso_15 CG2_Lyso_17 1 0.000000e+00 3.799500e-06 ; 0.353436 -3.799500e-06 0.000000e+00 8.893578e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 141 + C_Lyso_15 CD_Lyso_17 1 0.000000e+00 3.135421e-06 ; 0.347823 -3.135421e-06 0.000000e+00 4.362063e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 142 + C_Lyso_15 C_Lyso_17 1 0.000000e+00 1.349948e-06 ; 0.324235 -1.349948e-06 0.000000e+00 2.568741e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 143 + C_Lyso_15 O_Lyso_17 1 0.000000e+00 4.624452e-07 ; 0.296543 -4.624452e-07 0.000000e+00 2.277494e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 144 + C_Lyso_15 N_Lyso_18 1 0.000000e+00 1.590464e-06 ; 0.328695 -1.590464e-06 0.000000e+00 2.059267e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 145 + C_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.453022e-05 ; 0.395236 -1.453022e-05 0.000000e+00 3.023180e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 146 + C_Lyso_15 CB_Lyso_18 1 0.000000e+00 6.971347e-06 ; 0.371772 -6.971347e-06 0.000000e+00 2.783277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 147 + C_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.772755e-06 ; 0.344278 -2.772755e-06 0.000000e+00 2.234035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 151 + C_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.772755e-06 ; 0.344278 -2.772755e-06 0.000000e+00 2.234035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 152 C_Lyso_15 CB_Lyso_27 1 1.381780e-02 1.972770e-04 ; 0.492538 2.419588e-01 1.515908e-01 4.010000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 227 C_Lyso_15 CG1_Lyso_27 1 4.273111e-03 1.352989e-05 ; 0.383200 3.373913e-01 9.510412e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 228 C_Lyso_15 CD_Lyso_27 1 2.246842e-03 3.712168e-06 ; 0.343829 3.399833e-01 9.996795e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 230 - C_Lyso_15 N_Lyso_28 1 0.000000e+00 1.994738e-06 ; 0.334958 -1.994738e-06 1.745375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 233 - C_Lyso_15 CA_Lyso_28 1 0.000000e+00 8.523679e-06 ; 0.378053 -8.523679e-06 1.500850e-04 5.750000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 234 C_Lyso_15 C_Lyso_56 1 3.835619e-03 2.676413e-05 ; 0.437139 1.374225e-01 2.027988e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 438 C_Lyso_15 O_Lyso_56 1 3.719405e-03 1.107087e-05 ; 0.379273 3.123959e-01 5.879128e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 439 - C_Lyso_15 N_Lyso_57 1 0.000000e+00 2.935125e-06 ; 0.345915 -2.935125e-06 2.952500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 440 C_Lyso_15 CA_Lyso_57 1 4.671793e-03 1.604952e-05 ; 0.388445 3.399734e-01 9.994891e-01 2.499000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 441 C_Lyso_15 CB_Lyso_57 1 8.180055e-03 4.933832e-05 ; 0.426650 3.390534e-01 9.819495e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 442 C_Lyso_15 CG1_Lyso_57 1 3.348883e-03 9.249778e-06 ; 0.374575 3.031158e-01 4.917678e-01 2.436750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 443 @@ -16510,13 +17367,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_15 CB_Lyso_16 1 0.000000e+00 8.142400e-06 ; 0.376614 -8.142400e-06 1.000000e+00 9.999572e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 130 O_Lyso_15 CG_Lyso_16 1 0.000000e+00 2.576769e-06 ; 0.342181 -2.576769e-06 5.306889e-01 6.386489e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 131 O_Lyso_15 CD_Lyso_16 1 0.000000e+00 2.044013e-05 ; 0.406637 -2.044013e-05 2.732379e-02 1.512415e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 132 - O_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.136310e-06 ; 0.336878 -2.136310e-06 1.344580e-03 3.751636e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 133 + O_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.114997e-06 ; 0.336596 -2.114997e-06 1.344580e-03 3.751636e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 133 + O_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.013377e-06 ; 0.316578 -1.013377e-06 0.000000e+00 8.305957e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 127 134 O_Lyso_15 C_Lyso_16 1 0.000000e+00 7.019298e-06 ; 0.371984 -7.019298e-06 9.994475e-01 9.808684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 135 O_Lyso_15 O_Lyso_16 1 0.000000e+00 5.414786e-05 ; 0.441027 -5.414786e-05 9.899729e-01 8.671334e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 136 O_Lyso_15 N_Lyso_17 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 1.290364e-01 5.965173e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 127 137 O_Lyso_15 CA_Lyso_17 1 0.000000e+00 3.847963e-06 ; 0.353809 -3.847963e-06 5.079985e-03 4.439115e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 138 - O_Lyso_15 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 144 - O_Lyso_15 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 156 + O_Lyso_15 CB_Lyso_17 1 0.000000e+00 4.412790e-06 ; 0.357871 -4.412790e-06 0.000000e+00 2.469269e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 139 + O_Lyso_15 CG1_Lyso_17 1 0.000000e+00 4.351400e-06 ; 0.357453 -4.351400e-06 0.000000e+00 2.150351e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 140 + O_Lyso_15 CG2_Lyso_17 1 0.000000e+00 2.782133e-06 ; 0.344375 -2.782133e-06 0.000000e+00 1.104154e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 127 141 + O_Lyso_15 CD_Lyso_17 1 0.000000e+00 2.556389e-06 ; 0.341955 -2.556389e-06 0.000000e+00 7.848935e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 127 142 + O_Lyso_15 C_Lyso_17 1 0.000000e+00 4.240797e-07 ; 0.294411 -4.240797e-07 0.000000e+00 1.500237e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 143 + O_Lyso_15 O_Lyso_17 1 0.000000e+00 7.488237e-06 ; 0.373994 -7.488237e-06 0.000000e+00 5.328530e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 144 + O_Lyso_15 N_Lyso_18 1 0.000000e+00 5.251086e-07 ; 0.299700 -5.251086e-07 0.000000e+00 2.667175e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 127 145 + O_Lyso_15 CA_Lyso_18 1 0.000000e+00 4.920876e-06 ; 0.361136 -4.920876e-06 0.000000e+00 4.826012e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 146 + O_Lyso_15 CB_Lyso_18 1 0.000000e+00 2.384321e-06 ; 0.339975 -2.384321e-06 0.000000e+00 4.767802e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 147 + O_Lyso_15 CD1_Lyso_18 1 0.000000e+00 8.989595e-07 ; 0.313433 -8.989595e-07 0.000000e+00 2.547290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 149 + O_Lyso_15 CD2_Lyso_18 1 0.000000e+00 8.989595e-07 ; 0.313433 -8.989595e-07 0.000000e+00 2.547290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 150 + O_Lyso_15 CE1_Lyso_18 1 0.000000e+00 9.670792e-07 ; 0.315347 -9.670792e-07 0.000000e+00 4.366535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 151 + O_Lyso_15 CE2_Lyso_18 1 0.000000e+00 9.670792e-07 ; 0.315347 -9.670792e-07 0.000000e+00 4.366535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 152 + O_Lyso_15 CZ_Lyso_18 1 0.000000e+00 9.532229e-07 ; 0.314968 -9.532229e-07 0.000000e+00 3.913155e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 153 + O_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.932228e-07 ; 0.292563 -3.932228e-07 0.000000e+00 2.464663e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 127 154 + O_Lyso_15 O_Lyso_18 1 0.000000e+00 3.423349e-06 ; 0.350379 -3.423349e-06 0.000000e+00 3.627370e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 156 O_Lyso_15 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 165 O_Lyso_15 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 170 O_Lyso_15 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 171 @@ -16726,18 +17598,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_15 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 1284 N_Lyso_16 CD_Lyso_16 1 0.000000e+00 7.716776e-06 ; 0.374932 -7.716776e-06 9.413679e-01 9.430117e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 132 N_Lyso_16 CE_Lyso_16 1 0.000000e+00 1.512627e-05 ; 0.396562 -1.512627e-05 6.531768e-02 2.726406e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 133 - N_Lyso_16 NZ_Lyso_16 1 0.000000e+00 1.060315e-06 ; 0.317775 -1.060315e-06 9.619100e-04 3.471890e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 128 134 + N_Lyso_16 NZ_Lyso_16 1 0.000000e+00 9.672085e-07 ; 0.315350 -9.672085e-07 9.619100e-04 3.471890e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 128 134 N_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.047247e-05 ; 0.406691 -2.047247e-05 9.999896e-01 9.999384e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 138 + N_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.955301e-06 ; 0.371700 -6.955301e-06 0.000000e+00 3.055294e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 139 + N_Lyso_16 CG1_Lyso_17 1 0.000000e+00 3.105108e-06 ; 0.347541 -3.105108e-06 0.000000e+00 1.637592e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 140 + N_Lyso_16 CG2_Lyso_17 1 0.000000e+00 1.798271e-06 ; 0.332076 -1.798271e-06 0.000000e+00 5.645375e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 141 + N_Lyso_16 CD_Lyso_17 1 0.000000e+00 1.339428e-06 ; 0.324024 -1.339428e-06 0.000000e+00 1.494192e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 142 + N_Lyso_16 C_Lyso_17 1 0.000000e+00 8.808357e-07 ; 0.312902 -8.808357e-07 0.000000e+00 4.538447e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 128 143 + N_Lyso_16 O_Lyso_17 1 0.000000e+00 2.281447e-07 ; 0.279587 -2.281447e-07 0.000000e+00 1.860590e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 128 144 + N_Lyso_16 N_Lyso_18 1 0.000000e+00 9.436990e-07 ; 0.314704 -9.436990e-07 0.000000e+00 2.402620e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 128 145 N_Lyso_16 CB_Lyso_27 1 8.501627e-03 8.807197e-05 ; 0.466899 2.051665e-01 7.467928e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 227 N_Lyso_16 CG1_Lyso_27 1 3.002779e-03 7.237080e-06 ; 0.366162 3.114752e-01 5.775890e-01 2.499500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 228 N_Lyso_16 CD_Lyso_27 1 2.263926e-03 3.777706e-06 ; 0.344398 3.391848e-01 9.844363e-01 2.497750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 230 - N_Lyso_16 C_Lyso_56 1 0.000000e+00 2.242734e-06 ; 0.338245 -2.242734e-06 5.952000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 128 438 N_Lyso_16 O_Lyso_56 1 2.991879e-03 7.149448e-06 ; 0.365641 3.130082e-01 5.948811e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 128 439 N_Lyso_16 CA_Lyso_57 1 8.493451e-03 5.319839e-05 ; 0.429341 3.390080e-01 9.810915e-01 2.496250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 441 N_Lyso_16 CB_Lyso_57 1 9.628975e-03 7.337521e-05 ; 0.443603 3.159008e-01 6.289322e-01 1.710000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 442 N_Lyso_16 CG1_Lyso_57 1 3.736026e-03 1.245574e-05 ; 0.386509 2.801498e-01 3.161065e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 443 N_Lyso_16 CG2_Lyso_57 1 3.736026e-03 1.245574e-05 ; 0.386509 2.801498e-01 3.161065e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 444 - N_Lyso_16 CB_Lyso_58 1 0.000000e+00 9.698928e-06 ; 0.382144 -9.698928e-06 2.301150e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 449 N_Lyso_16 CG1_Lyso_58 1 5.286045e-03 3.277848e-05 ; 0.428624 2.131145e-01 8.702041e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 450 CA_Lyso_16 CE_Lyso_16 1 0.000000e+00 7.811057e-05 ; 0.454701 -7.811057e-05 9.999754e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 133 CA_Lyso_16 NZ_Lyso_16 1 0.000000e+00 7.416169e-05 ; 0.452739 -7.416169e-05 1.364668e-01 6.141586e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 129 134 @@ -16750,8 +17627,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_16 N_Lyso_18 1 0.000000e+00 2.457006e-05 ; 0.412921 -2.457006e-05 6.937706e-01 4.805668e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 129 145 CA_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.141987e-04 ; 0.469323 -1.141987e-04 7.244125e-01 4.697254e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 146 CA_Lyso_16 CB_Lyso_18 1 0.000000e+00 6.150234e-05 ; 0.445733 -6.150234e-05 1.287803e-01 1.330759e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 147 - CA_Lyso_16 CD1_Lyso_18 1 0.000000e+00 8.095201e-05 ; 0.456057 -8.095201e-05 2.868415e-02 5.263290e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 149 - CA_Lyso_16 CD2_Lyso_18 1 0.000000e+00 8.095201e-05 ; 0.456057 -8.095201e-05 2.868415e-02 5.263290e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 150 + CA_Lyso_16 CG_Lyso_18 1 0.000000e+00 5.531655e-06 ; 0.364674 -5.531655e-06 0.000000e+00 1.522865e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 148 + CA_Lyso_16 CD1_Lyso_18 1 0.000000e+00 9.562184e-06 ; 0.381692 -9.562184e-06 0.000000e+00 5.392465e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 149 + CA_Lyso_16 CD2_Lyso_18 1 0.000000e+00 9.562184e-06 ; 0.381692 -9.562184e-06 0.000000e+00 5.392465e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 150 + CA_Lyso_16 CE1_Lyso_18 1 0.000000e+00 9.519059e-06 ; 0.381548 -9.519059e-06 0.000000e+00 5.454528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 151 + CA_Lyso_16 CE2_Lyso_18 1 0.000000e+00 9.519059e-06 ; 0.381548 -9.519059e-06 0.000000e+00 5.454528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 152 + CA_Lyso_16 CZ_Lyso_18 1 0.000000e+00 7.918030e-06 ; 0.375738 -7.918030e-06 0.000000e+00 3.541174e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 153 + CA_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.374194e-06 ; 0.339854 -2.374194e-06 0.000000e+00 9.821165e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 129 154 + CA_Lyso_16 C_Lyso_18 1 0.000000e+00 6.151965e-06 ; 0.367918 -6.151965e-06 0.000000e+00 2.028033e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 155 + CA_Lyso_16 O_Lyso_18 1 0.000000e+00 2.405740e-06 ; 0.340229 -2.405740e-06 0.000000e+00 2.748613e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 129 156 + CA_Lyso_16 N_Lyso_19 1 0.000000e+00 7.595677e-06 ; 0.374439 -7.595677e-06 0.000000e+00 1.466855e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 129 157 + CA_Lyso_16 CA_Lyso_19 1 0.000000e+00 2.159305e-05 ; 0.408501 -2.159305e-05 0.000000e+00 7.330875e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 158 + CA_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.191150e-05 ; 0.388744 -1.191150e-05 0.000000e+00 5.975108e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 159 + CA_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.234174e-05 ; 0.389895 -1.234174e-05 0.000000e+00 5.879057e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 160 + CA_Lyso_16 CD_Lyso_19 1 0.000000e+00 3.776477e-05 ; 0.427980 -3.776477e-05 0.000000e+00 4.899380e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 161 + CA_Lyso_16 CE_Lyso_19 1 0.000000e+00 3.789986e-05 ; 0.428108 -3.789986e-05 0.000000e+00 5.037400e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 162 + CA_Lyso_16 NZ_Lyso_19 1 0.000000e+00 1.491271e-05 ; 0.396092 -1.491271e-05 0.000000e+00 3.674872e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 129 163 CA_Lyso_16 CA_Lyso_27 1 3.479472e-02 9.601940e-04 ; 0.549719 3.152155e-01 6.206930e-01 2.500000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 226 CA_Lyso_16 CB_Lyso_27 1 2.472026e-02 4.691242e-04 ; 0.516463 3.256554e-01 7.587919e-01 2.500000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 227 CA_Lyso_16 CG1_Lyso_27 1 5.600702e-03 2.307483e-05 ; 0.400389 3.398494e-01 9.971061e-01 2.497250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 228 @@ -16771,19 +17662,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_16 CA_Lyso_58 1 3.513905e-02 1.167629e-03 ; 0.567004 2.643718e-01 2.333338e-01 1.772500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 448 CA_Lyso_16 CB_Lyso_58 1 2.576264e-02 8.497943e-04 ; 0.566310 1.952572e-01 6.171464e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 449 CA_Lyso_16 CG1_Lyso_58 1 2.319445e-02 4.524126e-04 ; 0.518830 2.972854e-01 4.395772e-01 1.418500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 450 - CA_Lyso_16 CG2_Lyso_58 1 0.000000e+00 2.615086e-05 ; 0.415072 -2.615086e-05 7.409775e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 129 451 CA_Lyso_16 CD_Lyso_58 1 6.381628e-03 1.272264e-04 ; 0.520724 8.002499e-02 6.720415e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 129 452 CB_Lyso_16 NZ_Lyso_16 1 0.000000e+00 2.987993e-05 ; 0.419709 -2.987993e-05 9.998304e-01 9.990422e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 130 134 CB_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.752719e-05 ; 0.416850 -2.752719e-05 9.999970e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 138 CB_Lyso_16 CB_Lyso_17 1 0.000000e+00 2.808954e-05 ; 0.417553 -2.808954e-05 9.997397e-01 8.947783e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 139 CB_Lyso_16 CG1_Lyso_17 1 0.000000e+00 8.927062e-05 ; 0.459789 -8.927062e-05 1.402555e-01 2.400320e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 140 CB_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.836909e-05 ; 0.443794 -5.836909e-05 2.100595e-02 6.993598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 141 - CB_Lyso_16 CD_Lyso_17 1 0.000000e+00 9.703089e-06 ; 0.382158 -9.703089e-06 5.000775e-04 3.294767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 142 + CB_Lyso_16 CD_Lyso_17 1 0.000000e+00 7.839758e-06 ; 0.375427 -7.839758e-06 5.000775e-04 3.294767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 142 CB_Lyso_16 C_Lyso_17 1 0.000000e+00 5.911888e-06 ; 0.366700 -5.911888e-06 9.820351e-01 6.821723e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 143 CB_Lyso_16 O_Lyso_17 1 0.000000e+00 3.174482e-06 ; 0.348182 -3.174482e-06 6.906230e-01 3.041064e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 130 144 - CB_Lyso_16 N_Lyso_18 1 0.000000e+00 3.402144e-06 ; 0.350197 -3.402144e-06 8.666050e-04 9.090133e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 145 + CB_Lyso_16 N_Lyso_18 1 0.000000e+00 3.116469e-06 ; 0.347647 -3.116469e-06 8.666050e-04 9.090133e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 145 CB_Lyso_16 CA_Lyso_18 1 0.000000e+00 3.965847e-04 ; 0.520629 -3.965847e-04 1.049166e-02 1.417156e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 146 CB_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.199098e-05 ; 0.388960 -1.199098e-05 1.779622e-03 8.524979e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 147 + CB_Lyso_16 CG_Lyso_18 1 0.000000e+00 3.014159e-06 ; 0.346681 -3.014159e-06 0.000000e+00 1.683320e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 148 + CB_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.532710e-06 ; 0.364680 -5.532710e-06 0.000000e+00 4.402838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 149 + CB_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.532710e-06 ; 0.364680 -5.532710e-06 0.000000e+00 4.402838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 150 + CB_Lyso_16 CE1_Lyso_18 1 0.000000e+00 7.944357e-06 ; 0.375842 -7.944357e-06 0.000000e+00 5.391668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 151 + CB_Lyso_16 CE2_Lyso_18 1 0.000000e+00 7.944357e-06 ; 0.375842 -7.944357e-06 0.000000e+00 5.391668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 152 + CB_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.524713e-06 ; 0.364636 -5.524713e-06 0.000000e+00 4.645944e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 153 + CB_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.054857e-06 ; 0.355357 -4.054857e-06 0.000000e+00 2.276542e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 130 154 + CB_Lyso_16 C_Lyso_18 1 0.000000e+00 3.558725e-06 ; 0.351513 -3.558725e-06 0.000000e+00 2.393874e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 155 + CB_Lyso_16 O_Lyso_18 1 0.000000e+00 3.886379e-06 ; 0.354102 -3.886379e-06 0.000000e+00 3.498035e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 130 156 + CB_Lyso_16 N_Lyso_19 1 0.000000e+00 3.946852e-06 ; 0.354558 -3.946852e-06 0.000000e+00 2.333015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 157 + CB_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.422270e-05 ; 0.394532 -1.422270e-05 0.000000e+00 1.170102e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 158 + CB_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.950012e-06 ; 0.375864 -7.950012e-06 0.000000e+00 7.796910e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 159 + CB_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.448810e-05 ; 0.395140 -1.448810e-05 0.000000e+00 7.589387e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 160 + CB_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.437995e-05 ; 0.394893 -1.437995e-05 0.000000e+00 6.557757e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 161 + CB_Lyso_16 CE_Lyso_19 1 0.000000e+00 9.150661e-06 ; 0.380295 -9.150661e-06 0.000000e+00 6.493852e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 162 + CB_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.558530e-06 ; 0.374286 -7.558530e-06 0.000000e+00 5.123185e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 130 163 CB_Lyso_16 CG1_Lyso_27 1 1.356340e-02 2.108993e-04 ; 0.499595 2.180731e-01 9.573277e-02 2.055000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 228 CB_Lyso_16 CD_Lyso_27 1 1.442218e-02 1.668837e-04 ; 0.475588 3.115931e-01 5.789014e-01 5.201750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 230 CB_Lyso_16 CA_Lyso_56 1 1.545380e-02 2.093116e-04 ; 0.488232 2.852445e-01 3.486662e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 437 @@ -16795,24 +17701,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_16 CG1_Lyso_57 1 2.707946e-03 5.721341e-06 ; 0.358214 3.204220e-01 6.860990e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 443 CB_Lyso_16 CG2_Lyso_57 1 2.707946e-03 5.721341e-06 ; 0.358214 3.204220e-01 6.860990e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 444 CB_Lyso_16 C_Lyso_57 1 3.225018e-03 3.201294e-05 ; 0.463588 8.122294e-02 6.877132e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 445 - CB_Lyso_16 N_Lyso_58 1 0.000000e+00 4.175178e-06 ; 0.356224 -4.175178e-06 5.927350e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 447 CG_Lyso_16 O_Lyso_16 1 0.000000e+00 7.324402e-06 ; 0.373305 -7.324402e-06 9.684912e-01 9.666077e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 136 CG_Lyso_16 N_Lyso_17 1 0.000000e+00 1.796608e-06 ; 0.332051 -1.796608e-06 9.999835e-01 9.918132e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 137 CG_Lyso_16 CA_Lyso_17 1 0.000000e+00 1.271849e-05 ; 0.390874 -1.271849e-05 9.615294e-01 8.100299e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 138 CG_Lyso_16 CB_Lyso_17 1 0.000000e+00 1.357752e-05 ; 0.393008 -1.357752e-05 6.761257e-01 2.740898e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 139 CG_Lyso_16 CG1_Lyso_17 1 0.000000e+00 9.926256e-05 ; 0.463873 -9.926256e-05 3.657978e-01 1.001802e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 140 CG_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.929466e-06 ; 0.366790 -5.929466e-06 2.764050e-02 3.529020e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 141 - CG_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.888008e-06 ; 0.379374 -8.888008e-06 1.125382e-03 2.135503e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 142 + CG_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.452860e-06 ; 0.377790 -8.452860e-06 1.125382e-03 2.135503e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 142 CG_Lyso_16 C_Lyso_17 1 0.000000e+00 6.928723e-06 ; 0.371582 -6.928723e-06 6.983207e-01 2.867557e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 143 CG_Lyso_16 O_Lyso_17 1 0.000000e+00 4.726688e-06 ; 0.359926 -4.726688e-06 6.627411e-01 2.179276e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 144 CG_Lyso_16 N_Lyso_18 1 0.000000e+00 3.364099e-05 ; 0.423876 -3.364099e-05 6.903775e-03 4.716188e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 145 CG_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.422633e-04 ; 0.477996 -1.422633e-04 4.466515e-02 1.271219e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 146 CG_Lyso_16 CB_Lyso_18 1 0.000000e+00 6.428419e-05 ; 0.447379 -6.428419e-05 2.025021e-02 7.439696e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 147 - CG_Lyso_16 CG_Lyso_18 1 0.000000e+00 4.051247e-06 ; 0.355330 -4.051247e-06 3.601325e-04 1.296352e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 148 - CG_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.560138e-06 ; 0.364830 -5.560138e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 149 - CG_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.560138e-06 ; 0.364830 -5.560138e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 150 - CG_Lyso_16 C_Lyso_55 1 0.000000e+00 7.375974e-06 ; 0.373524 -7.375974e-06 4.911225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 434 - CG_Lyso_16 N_Lyso_56 1 0.000000e+00 5.822995e-06 ; 0.366237 -5.822995e-06 3.156500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 436 + CG_Lyso_16 CG_Lyso_18 1 0.000000e+00 2.708901e-06 ; 0.343610 -2.708901e-06 3.601325e-04 1.296352e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 148 + CG_Lyso_16 CD1_Lyso_18 1 0.000000e+00 4.533938e-06 ; 0.358679 -4.533938e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 149 + CG_Lyso_16 CD2_Lyso_18 1 0.000000e+00 4.533938e-06 ; 0.358679 -4.533938e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 150 + CG_Lyso_16 CE1_Lyso_18 1 0.000000e+00 6.318728e-06 ; 0.368739 -6.318728e-06 0.000000e+00 3.575890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 151 + CG_Lyso_16 CE2_Lyso_18 1 0.000000e+00 6.318728e-06 ; 0.368739 -6.318728e-06 0.000000e+00 3.575890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 152 + CG_Lyso_16 CZ_Lyso_18 1 0.000000e+00 4.686481e-06 ; 0.359670 -4.686481e-06 0.000000e+00 2.784658e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 153 + CG_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.960590e-06 ; 0.346164 -2.960590e-06 0.000000e+00 1.550324e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 131 154 + CG_Lyso_16 C_Lyso_18 1 0.000000e+00 3.059432e-06 ; 0.347112 -3.059432e-06 0.000000e+00 1.178856e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 155 + CG_Lyso_16 O_Lyso_18 1 0.000000e+00 2.475421e-06 ; 0.341039 -2.475421e-06 0.000000e+00 1.965026e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 156 + CG_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.204993e-05 ; 0.389119 -1.204993e-05 0.000000e+00 7.238497e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 158 + CG_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.817722e-05 ; 0.402681 -1.817722e-05 0.000000e+00 4.598205e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 159 + CG_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.857387e-05 ; 0.403406 -1.857387e-05 0.000000e+00 5.439865e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 160 + CG_Lyso_16 CD_Lyso_19 1 0.000000e+00 6.397772e-06 ; 0.369121 -6.397772e-06 0.000000e+00 5.616580e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 161 + CG_Lyso_16 CE_Lyso_19 1 0.000000e+00 8.164961e-06 ; 0.376700 -8.164961e-06 0.000000e+00 6.087295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 162 + CG_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.549285e-06 ; 0.374247 -7.549285e-06 0.000000e+00 5.074470e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 131 163 CG_Lyso_16 CA_Lyso_56 1 1.028178e-02 8.462778e-05 ; 0.449339 3.122938e-01 5.867592e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 437 CG_Lyso_16 C_Lyso_56 1 4.520268e-03 1.558826e-05 ; 0.388692 3.276956e-01 7.891741e-01 2.290250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 438 CG_Lyso_16 O_Lyso_56 1 1.279979e-03 1.228699e-06 ; 0.314080 3.333498e-01 8.798828e-01 2.501750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 439 @@ -16822,7 +17737,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_16 CG1_Lyso_57 1 2.312637e-03 4.068288e-06 ; 0.347443 3.286573e-01 8.039143e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 443 CG_Lyso_16 CG2_Lyso_57 1 2.312637e-03 4.068288e-06 ; 0.347443 3.286573e-01 8.039143e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 444 CG_Lyso_16 C_Lyso_57 1 4.937087e-03 5.024446e-05 ; 0.465518 1.212812e-01 1.486527e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 445 - CG_Lyso_16 N_Lyso_58 1 0.000000e+00 4.329654e-06 ; 0.357304 -4.329654e-06 4.502575e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 447 CD_Lyso_16 C_Lyso_16 1 0.000000e+00 8.633099e-06 ; 0.378455 -8.633099e-06 9.977840e-01 9.942244e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 135 CD_Lyso_16 O_Lyso_16 1 0.000000e+00 2.840327e-06 ; 0.344969 -2.840327e-06 6.683794e-02 2.655457e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 136 CD_Lyso_16 N_Lyso_17 1 0.000000e+00 9.268239e-06 ; 0.380700 -9.268239e-06 6.371809e-01 3.243669e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 137 @@ -16830,12 +17744,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_16 CB_Lyso_17 1 0.000000e+00 4.933591e-05 ; 0.437620 -4.933591e-05 1.140507e-01 5.401934e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 139 CD_Lyso_16 CG1_Lyso_17 1 0.000000e+00 9.742527e-06 ; 0.382287 -9.742527e-06 2.161865e-03 3.829984e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 140 CD_Lyso_16 CG2_Lyso_17 1 0.000000e+00 2.050832e-05 ; 0.406750 -2.050832e-05 1.381678e-02 1.273110e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 141 - CD_Lyso_16 CD_Lyso_17 1 0.000000e+00 5.709878e-06 ; 0.365639 -5.709878e-06 8.973375e-04 9.442570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 142 + CD_Lyso_16 CD_Lyso_17 1 0.000000e+00 4.876012e-06 ; 0.360860 -4.876012e-06 8.973375e-04 9.442570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 142 CD_Lyso_16 C_Lyso_17 1 0.000000e+00 7.125250e-06 ; 0.372449 -7.125250e-06 3.650649e-02 4.718146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 143 CD_Lyso_16 O_Lyso_17 1 0.000000e+00 2.307033e-06 ; 0.339043 -2.307033e-06 1.557369e-01 7.118015e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 144 - CD_Lyso_16 N_Lyso_18 1 0.000000e+00 2.426173e-06 ; 0.340468 -2.426173e-06 1.763700e-04 6.799887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 145 + CD_Lyso_16 N_Lyso_18 1 0.000000e+00 1.245989e-06 ; 0.322077 -1.245989e-06 1.763700e-04 6.799887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 145 CD_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.449745e-05 ; 0.395161 -1.449745e-05 4.431810e-03 4.362565e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 146 CD_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.057758e-05 ; 0.384916 -1.057758e-05 2.962972e-03 4.585399e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 147 + CD_Lyso_16 CG_Lyso_18 1 0.000000e+00 2.405663e-06 ; 0.340228 -2.405663e-06 0.000000e+00 9.222600e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 148 + CD_Lyso_16 CD1_Lyso_18 1 0.000000e+00 4.832022e-06 ; 0.360588 -4.832022e-06 0.000000e+00 2.319897e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 149 + CD_Lyso_16 CD2_Lyso_18 1 0.000000e+00 4.832022e-06 ; 0.360588 -4.832022e-06 0.000000e+00 2.319897e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 150 + CD_Lyso_16 CE1_Lyso_18 1 0.000000e+00 6.954814e-06 ; 0.371698 -6.954814e-06 0.000000e+00 3.279702e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 151 + CD_Lyso_16 CE2_Lyso_18 1 0.000000e+00 6.954814e-06 ; 0.371698 -6.954814e-06 0.000000e+00 3.279702e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 152 + CD_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.238568e-06 ; 0.363023 -5.238568e-06 0.000000e+00 2.948134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 153 + CD_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.769772e-06 ; 0.360198 -4.769772e-06 0.000000e+00 2.356036e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 132 154 + CD_Lyso_16 C_Lyso_18 1 0.000000e+00 2.304228e-06 ; 0.339008 -2.304228e-06 0.000000e+00 6.446157e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 155 + CD_Lyso_16 O_Lyso_18 1 0.000000e+00 2.993287e-06 ; 0.346481 -2.993287e-06 0.000000e+00 1.489958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 156 + CD_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.321782e-05 ; 0.392130 -1.321782e-05 0.000000e+00 8.621947e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 158 + CD_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.845245e-05 ; 0.403185 -1.845245e-05 0.000000e+00 5.167047e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 159 + CD_Lyso_16 CG_Lyso_19 1 0.000000e+00 9.123709e-06 ; 0.380202 -9.123709e-06 0.000000e+00 6.658950e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 160 + CD_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.002090e-05 ; 0.383185 -1.002090e-05 0.000000e+00 8.166642e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 161 + CD_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.133796e-05 ; 0.387149 -1.133796e-05 0.000000e+00 9.811275e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 162 + CD_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.862507e-06 ; 0.375517 -7.862507e-06 0.000000e+00 8.261495e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 132 163 + CD_Lyso_16 CA_Lyso_20 1 0.000000e+00 3.381166e-05 ; 0.424055 -3.381166e-05 0.000000e+00 2.173090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 167 + CD_Lyso_16 CB_Lyso_20 1 0.000000e+00 1.672449e-05 ; 0.399895 -1.672449e-05 0.000000e+00 2.484447e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 168 + CD_Lyso_16 CG_Lyso_20 1 0.000000e+00 7.228541e-06 ; 0.372896 -7.228541e-06 0.000000e+00 3.630212e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 169 + CD_Lyso_16 OD1_Lyso_20 1 0.000000e+00 1.821552e-06 ; 0.332432 -1.821552e-06 0.000000e+00 3.085477e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 132 170 + CD_Lyso_16 OD2_Lyso_20 1 0.000000e+00 1.821552e-06 ; 0.332432 -1.821552e-06 0.000000e+00 3.085477e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 132 171 CD_Lyso_16 CA_Lyso_56 1 1.161397e-02 1.577433e-04 ; 0.488459 2.137719e-01 8.812820e-02 4.995250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 437 CD_Lyso_16 C_Lyso_56 1 8.543710e-03 7.190010e-05 ; 0.451004 2.538069e-01 1.904088e-01 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 438 CD_Lyso_16 O_Lyso_56 1 4.098649e-03 1.525027e-05 ; 0.393646 2.753873e-01 2.884252e-01 2.500750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 439 @@ -16851,22 +17785,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.022028e-05 ; 0.444951 -6.022028e-05 6.887842e-02 2.317421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 139 CE_Lyso_16 CG1_Lyso_17 1 0.000000e+00 1.126235e-05 ; 0.386933 -1.126235e-05 2.315270e-03 2.353273e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 140 CE_Lyso_16 CG2_Lyso_17 1 0.000000e+00 9.696525e-06 ; 0.382136 -9.696525e-06 1.231935e-02 8.935422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 141 - CE_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.600478e-06 ; 0.378335 -8.600478e-06 4.993150e-04 8.466707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 142 + CE_Lyso_16 CD_Lyso_17 1 0.000000e+00 6.734460e-06 ; 0.370702 -6.734460e-06 4.993150e-04 8.466707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 142 CE_Lyso_16 C_Lyso_17 1 0.000000e+00 6.624203e-06 ; 0.370193 -6.624203e-06 1.798957e-02 2.502913e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 143 CE_Lyso_16 O_Lyso_17 1 0.000000e+00 2.128375e-06 ; 0.336773 -2.128375e-06 9.578458e-02 5.282416e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 144 - CE_Lyso_16 N_Lyso_18 1 0.000000e+00 4.817453e-06 ; 0.360497 -4.817453e-06 4.991875e-04 3.806000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 145 + CE_Lyso_16 N_Lyso_18 1 0.000000e+00 4.221845e-06 ; 0.356554 -4.221845e-06 4.991875e-04 3.806000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 145 CE_Lyso_16 CA_Lyso_18 1 0.000000e+00 6.415970e-05 ; 0.447306 -6.415970e-05 8.902352e-03 4.312859e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 146 CE_Lyso_16 CB_Lyso_18 1 0.000000e+00 3.158772e-05 ; 0.421658 -3.158772e-05 6.466155e-03 4.341722e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 147 - CE_Lyso_16 CG_Lyso_18 1 0.000000e+00 4.611513e-06 ; 0.359187 -4.611513e-06 3.212125e-04 1.385881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 148 - CE_Lyso_16 CG_Lyso_39 1 0.000000e+00 3.998871e-05 ; 0.430026 -3.998871e-05 2.682200e-04 5.012000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 313 - CE_Lyso_16 CD1_Lyso_39 1 0.000000e+00 1.296239e-05 ; 0.391493 -1.296239e-05 6.350600e-04 9.161500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 314 - CE_Lyso_16 CD2_Lyso_39 1 0.000000e+00 1.296239e-05 ; 0.391493 -1.296239e-05 6.350600e-04 9.161500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 315 - CE_Lyso_16 NZ_Lyso_43 1 0.000000e+00 7.453922e-06 ; 0.373851 -7.453922e-06 4.515100e-04 3.271500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 133 342 - CE_Lyso_16 CA_Lyso_55 1 0.000000e+00 3.501310e-05 ; 0.425291 -3.501310e-05 7.462375e-04 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 429 - CE_Lyso_16 CB_Lyso_55 1 0.000000e+00 3.455245e-05 ; 0.424822 -3.455245e-05 4.375000e-07 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 430 + CE_Lyso_16 CG_Lyso_18 1 0.000000e+00 3.158443e-06 ; 0.348035 -3.158443e-06 3.212125e-04 1.385881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 148 + CE_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.534179e-06 ; 0.364688 -5.534179e-06 0.000000e+00 2.477866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 149 + CE_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.534179e-06 ; 0.364688 -5.534179e-06 0.000000e+00 2.477866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 150 + CE_Lyso_16 CE1_Lyso_18 1 0.000000e+00 7.371204e-06 ; 0.373504 -7.371204e-06 0.000000e+00 2.983892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 151 + CE_Lyso_16 CE2_Lyso_18 1 0.000000e+00 7.371204e-06 ; 0.373504 -7.371204e-06 0.000000e+00 2.983892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 152 + CE_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.190833e-06 ; 0.362746 -5.190833e-06 0.000000e+00 2.757867e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 153 + CE_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.255400e-06 ; 0.356789 -4.255400e-06 0.000000e+00 2.339900e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 133 154 + CE_Lyso_16 C_Lyso_18 1 0.000000e+00 3.490921e-06 ; 0.350950 -3.490921e-06 0.000000e+00 6.426000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 155 + CE_Lyso_16 O_Lyso_18 1 0.000000e+00 3.163479e-06 ; 0.348081 -3.163479e-06 0.000000e+00 1.261142e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 156 + CE_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.752113e-05 ; 0.401449 -1.752113e-05 0.000000e+00 8.055475e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 158 + CE_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.852889e-05 ; 0.403324 -1.852889e-05 0.000000e+00 5.337150e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 159 + CE_Lyso_16 CG_Lyso_19 1 0.000000e+00 8.407559e-06 ; 0.377621 -8.407559e-06 0.000000e+00 8.304962e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 160 + CE_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.123540e-05 ; 0.386856 -1.123540e-05 0.000000e+00 1.060876e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 161 + CE_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.177545e-05 ; 0.388372 -1.177545e-05 0.000000e+00 1.324050e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 162 + CE_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.915194e-06 ; 0.375726 -7.915194e-06 0.000000e+00 1.064197e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 133 163 + CE_Lyso_16 CA_Lyso_20 1 0.000000e+00 3.458349e-05 ; 0.424853 -3.458349e-05 0.000000e+00 2.546897e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 167 + CE_Lyso_16 CB_Lyso_20 1 0.000000e+00 1.765472e-05 ; 0.401703 -1.765472e-05 0.000000e+00 3.684920e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 168 + CE_Lyso_16 CG_Lyso_20 1 0.000000e+00 7.516148e-06 ; 0.374110 -7.516148e-06 0.000000e+00 4.885962e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 169 + CE_Lyso_16 OD1_Lyso_20 1 0.000000e+00 1.872422e-06 ; 0.333196 -1.872422e-06 0.000000e+00 3.783622e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 133 170 + CE_Lyso_16 OD2_Lyso_20 1 0.000000e+00 1.872422e-06 ; 0.333196 -1.872422e-06 0.000000e+00 3.783622e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 133 171 + CE_Lyso_16 CG2_Lyso_21 1 0.000000e+00 1.176004e-05 ; 0.388330 -1.176004e-05 0.000000e+00 1.651515e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 178 CE_Lyso_16 C_Lyso_55 1 2.570833e-03 2.198063e-05 ; 0.452197 7.517055e-02 6.121075e-03 1.507250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 434 CE_Lyso_16 O_Lyso_55 1 1.916816e-03 5.252546e-06 ; 0.374080 1.748763e-01 4.169329e-02 2.497500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 435 - CE_Lyso_16 N_Lyso_56 1 0.000000e+00 4.448888e-06 ; 0.358114 -4.448888e-06 3.641675e-04 1.365000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 436 CE_Lyso_16 CA_Lyso_56 1 8.277750e-03 7.801978e-05 ; 0.459602 2.195633e-01 9.851769e-02 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 437 CE_Lyso_16 C_Lyso_56 1 3.910914e-03 1.883217e-05 ; 0.410932 2.030468e-01 7.169450e-02 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 438 CE_Lyso_16 O_Lyso_56 1 1.610490e-03 3.894592e-06 ; 0.366368 1.664922e-01 3.548134e-02 2.499500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 439 @@ -16876,22 +17823,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_16 CG1_Lyso_57 1 1.956772e-03 3.049968e-06 ; 0.340507 3.138523e-01 6.046227e-01 2.498750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 443 CE_Lyso_16 CG2_Lyso_57 1 1.956772e-03 3.049968e-06 ; 0.340507 3.138523e-01 6.046227e-01 2.498750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 444 NZ_Lyso_16 C_Lyso_16 1 0.000000e+00 1.709701e-06 ; 0.330682 -1.709701e-06 1.492775e-03 3.206380e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 135 - NZ_Lyso_16 N_Lyso_17 1 0.000000e+00 9.326572e-07 ; 0.314396 -9.326572e-07 1.050377e-03 1.266169e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 137 + NZ_Lyso_16 O_Lyso_16 1 0.000000e+00 9.437890e-07 ; 0.314707 -9.437890e-07 0.000000e+00 1.469455e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 136 + NZ_Lyso_16 N_Lyso_17 1 0.000000e+00 8.598231e-07 ; 0.312273 -8.598231e-07 1.050377e-03 1.266169e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 137 NZ_Lyso_16 CA_Lyso_17 1 0.000000e+00 5.488915e-06 ; 0.364438 -5.488915e-06 4.551085e-03 2.693025e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 138 NZ_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.829232e-06 ; 0.371134 -6.829232e-06 2.873585e-03 1.062803e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 139 + NZ_Lyso_16 CG1_Lyso_17 1 0.000000e+00 8.874958e-06 ; 0.379327 -8.874958e-06 0.000000e+00 1.112546e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 140 NZ_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.563302e-06 ; 0.364847 -5.563302e-06 1.498395e-03 4.791860e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 141 + NZ_Lyso_16 CD_Lyso_17 1 0.000000e+00 5.663520e-06 ; 0.365390 -5.663520e-06 0.000000e+00 5.294035e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 142 NZ_Lyso_16 C_Lyso_17 1 0.000000e+00 1.256531e-06 ; 0.322303 -1.256531e-06 2.766382e-03 1.834844e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 143 NZ_Lyso_16 O_Lyso_17 1 0.000000e+00 4.789073e-07 ; 0.297409 -4.789073e-07 2.458272e-02 3.316224e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 144 + NZ_Lyso_16 N_Lyso_18 1 0.000000e+00 1.677854e-06 ; 0.330164 -1.677854e-06 0.000000e+00 3.018742e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 145 NZ_Lyso_16 CA_Lyso_18 1 0.000000e+00 8.432352e-06 ; 0.377713 -8.432352e-06 3.294217e-03 2.551575e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 146 - NZ_Lyso_16 CB_Lyso_18 1 0.000000e+00 9.755679e-06 ; 0.382330 -9.755679e-06 1.073495e-03 2.465203e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 147 - NZ_Lyso_16 CG_Lyso_39 1 0.000000e+00 1.515733e-05 ; 0.396630 -1.515733e-05 4.997325e-04 1.893500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 313 - NZ_Lyso_16 CD1_Lyso_39 1 0.000000e+00 5.122112e-06 ; 0.362344 -5.122112e-06 8.300825e-04 2.497500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 314 - NZ_Lyso_16 CD2_Lyso_39 1 0.000000e+00 5.122112e-06 ; 0.362344 -5.122112e-06 8.300825e-04 2.497500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 315 - NZ_Lyso_16 CE_Lyso_43 1 0.000000e+00 9.887041e-06 ; 0.382756 -9.887041e-06 3.653250e-05 5.798000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 341 - NZ_Lyso_16 C_Lyso_55 1 0.000000e+00 2.795634e-06 ; 0.344514 -2.795634e-06 8.744400e-04 2.426750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 434 + NZ_Lyso_16 CB_Lyso_18 1 0.000000e+00 9.470855e-06 ; 0.381387 -9.470855e-06 1.073495e-03 2.465203e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 147 + NZ_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.517191e-06 ; 0.327406 -1.517191e-06 0.000000e+00 1.080312e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 148 + NZ_Lyso_16 CD1_Lyso_18 1 0.000000e+00 2.679320e-06 ; 0.343296 -2.679320e-06 0.000000e+00 1.560539e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 149 + NZ_Lyso_16 CD2_Lyso_18 1 0.000000e+00 2.679320e-06 ; 0.343296 -2.679320e-06 0.000000e+00 1.560539e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 150 + NZ_Lyso_16 CE1_Lyso_18 1 0.000000e+00 3.245340e-06 ; 0.348823 -3.245340e-06 0.000000e+00 1.782921e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 151 + NZ_Lyso_16 CE2_Lyso_18 1 0.000000e+00 3.245340e-06 ; 0.348823 -3.245340e-06 0.000000e+00 1.782921e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 152 + NZ_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.967420e-06 ; 0.334573 -1.967420e-06 0.000000e+00 1.422155e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 153 + NZ_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.425009e-06 ; 0.357953 -4.425009e-06 0.000000e+00 1.391956e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 134 154 + NZ_Lyso_16 C_Lyso_18 1 0.000000e+00 2.855077e-06 ; 0.345118 -2.855077e-06 0.000000e+00 2.757758e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 155 + NZ_Lyso_16 O_Lyso_18 1 0.000000e+00 9.934719e-07 ; 0.316055 -9.934719e-07 0.000000e+00 5.400207e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 156 + NZ_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.554198e-05 ; 0.397459 -1.554198e-05 0.000000e+00 5.038470e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 158 + NZ_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.286237e-06 ; 0.373143 -7.286237e-06 0.000000e+00 3.866647e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 159 + NZ_Lyso_16 CG_Lyso_19 1 0.000000e+00 5.271642e-06 ; 0.363214 -5.271642e-06 0.000000e+00 6.641300e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 160 + NZ_Lyso_16 CD_Lyso_19 1 0.000000e+00 8.564777e-06 ; 0.378204 -8.564777e-06 0.000000e+00 7.820955e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 161 + NZ_Lyso_16 CE_Lyso_19 1 0.000000e+00 8.686787e-06 ; 0.378650 -8.686787e-06 0.000000e+00 9.962037e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 162 + NZ_Lyso_16 NZ_Lyso_19 1 0.000000e+00 3.534945e-06 ; 0.351317 -3.534945e-06 0.000000e+00 8.672317e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 134 163 + NZ_Lyso_16 CA_Lyso_20 1 0.000000e+00 1.382998e-05 ; 0.393612 -1.382998e-05 0.000000e+00 2.135127e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 167 + NZ_Lyso_16 CB_Lyso_20 1 0.000000e+00 7.095366e-06 ; 0.372318 -7.095366e-06 0.000000e+00 3.174470e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 168 + NZ_Lyso_16 CG_Lyso_20 1 0.000000e+00 3.034271e-06 ; 0.346874 -3.034271e-06 0.000000e+00 4.330965e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 169 + NZ_Lyso_16 OD1_Lyso_20 1 0.000000e+00 7.564672e-07 ; 0.308958 -7.564672e-07 0.000000e+00 3.385997e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 134 170 + NZ_Lyso_16 OD2_Lyso_20 1 0.000000e+00 7.564672e-07 ; 0.308958 -7.564672e-07 0.000000e+00 3.385997e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 134 171 NZ_Lyso_16 O_Lyso_55 1 6.882090e-04 1.391200e-06 ; 0.355586 8.511206e-02 7.411542e-03 2.496750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 435 NZ_Lyso_16 CA_Lyso_56 1 2.588925e-03 2.094887e-05 ; 0.448064 7.998679e-02 6.715477e-03 2.501500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 437 - NZ_Lyso_16 O_Lyso_56 1 0.000000e+00 9.027308e-07 ; 0.313543 -9.027308e-07 7.884600e-04 2.188750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 439 NZ_Lyso_16 CA_Lyso_57 1 4.124194e-03 4.843045e-05 ; 0.476756 8.780106e-02 7.805137e-03 2.500000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 441 NZ_Lyso_16 CB_Lyso_57 1 5.266458e-03 2.960897e-05 ; 0.421681 2.341823e-01 1.305221e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 442 NZ_Lyso_16 CG1_Lyso_57 1 3.001691e-03 8.460731e-06 ; 0.375843 2.662344e-01 2.418482e-01 2.498000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 443 @@ -16903,12 +17868,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_16 N_Lyso_18 1 0.000000e+00 3.562035e-06 ; 0.351540 -3.562035e-06 9.999936e-01 9.840277e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 135 145 C_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.145250e-05 ; 0.387473 -1.145250e-05 1.000000e+00 8.863817e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 146 C_Lyso_16 CB_Lyso_18 1 0.000000e+00 8.482146e-06 ; 0.377899 -8.482146e-06 9.336211e-01 2.497842e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 147 - C_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.598490e-06 ; 0.328833 -1.598490e-06 1.144650e-03 4.118056e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 148 + C_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.507074e-06 ; 0.327224 -1.507074e-06 1.144650e-03 4.118056e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 148 C_Lyso_16 CD1_Lyso_18 1 2.307333e-03 1.235156e-05 ; 0.418249 1.077553e-01 6.890470e-01 8.664440e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 149 C_Lyso_16 CD2_Lyso_18 1 2.307333e-03 1.235156e-05 ; 0.418249 1.077553e-01 6.890470e-01 8.664440e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 150 - C_Lyso_16 CE1_Lyso_18 1 0.000000e+00 2.633386e-06 ; 0.342802 -2.633386e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 151 - C_Lyso_16 CE2_Lyso_18 1 0.000000e+00 2.633386e-06 ; 0.342802 -2.633386e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 152 - C_Lyso_16 C_Lyso_26 1 0.000000e+00 3.995719e-06 ; 0.354922 -3.995719e-06 4.275000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 223 + C_Lyso_16 CE1_Lyso_18 1 0.000000e+00 1.809423e-06 ; 0.332247 -1.809423e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 151 + C_Lyso_16 CE2_Lyso_18 1 0.000000e+00 1.809423e-06 ; 0.332247 -1.809423e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 152 + C_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.333647e-06 ; 0.323907 -1.333647e-06 0.000000e+00 2.246026e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 153 + C_Lyso_16 OH_Lyso_18 1 0.000000e+00 1.193896e-06 ; 0.320933 -1.193896e-06 0.000000e+00 1.940225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 135 154 + C_Lyso_16 C_Lyso_18 1 0.000000e+00 1.420488e-06 ; 0.325614 -1.420488e-06 0.000000e+00 3.193758e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 155 + C_Lyso_16 O_Lyso_18 1 0.000000e+00 4.908611e-07 ; 0.298021 -4.908611e-07 0.000000e+00 2.745145e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 135 156 + C_Lyso_16 N_Lyso_19 1 0.000000e+00 1.628881e-06 ; 0.329350 -1.628881e-06 0.000000e+00 2.432710e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 135 157 + C_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.512024e-05 ; 0.396549 -1.512024e-05 0.000000e+00 4.063607e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 158 + C_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.200835e-06 ; 0.372777 -7.200835e-06 0.000000e+00 3.527792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 159 + C_Lyso_16 CG_Lyso_19 1 0.000000e+00 7.319721e-06 ; 0.373286 -7.319721e-06 0.000000e+00 3.988730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 160 + C_Lyso_16 CD_Lyso_19 1 0.000000e+00 6.593069e-06 ; 0.370047 -6.593069e-06 0.000000e+00 1.883057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 161 + C_Lyso_16 CE_Lyso_19 1 0.000000e+00 6.874184e-06 ; 0.371337 -6.874184e-06 0.000000e+00 2.517502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 162 + C_Lyso_16 NZ_Lyso_19 1 0.000000e+00 2.738907e-06 ; 0.343926 -2.738907e-06 0.000000e+00 2.058127e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 135 163 C_Lyso_16 O_Lyso_26 1 2.369892e-03 8.648997e-06 ; 0.392379 1.623421e-01 3.275805e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 135 224 C_Lyso_16 CA_Lyso_27 1 1.324473e-02 1.333379e-04 ; 0.464678 3.289066e-01 8.077797e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 226 C_Lyso_16 CB_Lyso_27 1 9.194022e-03 6.487033e-05 ; 0.437949 3.257655e-01 7.604003e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 227 @@ -16925,6 +17900,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 CB_Lyso_17 1 0.000000e+00 3.170863e-05 ; 0.421792 -3.170863e-05 1.000000e+00 9.999949e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 139 O_Lyso_16 CG1_Lyso_17 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.015369e-01 4.972616e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 140 O_Lyso_16 CG2_Lyso_17 1 0.000000e+00 4.407634e-06 ; 0.357836 -4.407634e-06 1.908830e-03 2.504885e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 141 + O_Lyso_16 CD_Lyso_17 1 0.000000e+00 3.011101e-06 ; 0.346652 -3.011101e-06 0.000000e+00 1.254186e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 142 O_Lyso_16 C_Lyso_17 1 0.000000e+00 3.365897e-07 ; 0.288796 -3.365897e-07 1.000000e+00 9.953495e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 143 O_Lyso_16 O_Lyso_17 1 0.000000e+00 1.554397e-06 ; 0.328068 -1.554397e-06 1.000000e+00 9.555318e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 144 O_Lyso_16 N_Lyso_18 1 0.000000e+00 6.737598e-07 ; 0.305991 -6.737598e-07 9.999908e-01 8.066637e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 145 @@ -16933,12 +17909,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 CG_Lyso_18 1 1.091362e-03 3.264007e-06 ; 0.379575 9.122764e-02 6.897312e-01 1.192046e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 148 O_Lyso_16 CD1_Lyso_18 1 4.348363e-04 4.699216e-07 ; 0.320344 1.005926e-01 9.917762e-01 1.431410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 149 O_Lyso_16 CD2_Lyso_18 1 4.348363e-04 4.699216e-07 ; 0.320344 1.005926e-01 9.917762e-01 1.431410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 150 - O_Lyso_16 CE1_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.780032e-01 1.134542e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 151 - O_Lyso_16 CE2_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.780032e-01 1.134542e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 152 - O_Lyso_16 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 156 - O_Lyso_16 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 165 - O_Lyso_16 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 170 - O_Lyso_16 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 171 + O_Lyso_16 CE1_Lyso_18 1 0.000000e+00 2.219759e-06 ; 0.337955 -2.219759e-06 0.000000e+00 1.115249e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 151 + O_Lyso_16 CE2_Lyso_18 1 0.000000e+00 2.219759e-06 ; 0.337955 -2.219759e-06 0.000000e+00 1.115249e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 152 + O_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.014871e-06 ; 0.316617 -1.014871e-06 0.000000e+00 7.464185e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 153 + O_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.552359e-07 ; 0.282214 -2.552359e-07 0.000000e+00 1.143283e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 136 154 + O_Lyso_16 C_Lyso_18 1 0.000000e+00 4.605440e-07 ; 0.296442 -4.605440e-07 0.000000e+00 2.303088e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 155 + O_Lyso_16 O_Lyso_18 1 0.000000e+00 6.955343e-06 ; 0.371701 -6.955343e-06 0.000000e+00 9.921211e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 156 + O_Lyso_16 N_Lyso_19 1 0.000000e+00 5.757463e-07 ; 0.302009 -5.757463e-07 0.000000e+00 5.319137e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 157 + O_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.831371e-06 ; 0.332581 -1.831371e-06 0.000000e+00 8.056235e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 158 + O_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.244419e-06 ; 0.322043 -1.244419e-06 0.000000e+00 6.233895e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 159 + O_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.439947e-06 ; 0.325983 -1.439947e-06 0.000000e+00 8.372882e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 160 + O_Lyso_16 CD_Lyso_19 1 0.000000e+00 2.412891e-06 ; 0.340313 -2.412891e-06 0.000000e+00 5.231090e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 161 + O_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.878477e-06 ; 0.333286 -1.878477e-06 0.000000e+00 5.733185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 162 + O_Lyso_16 NZ_Lyso_19 1 0.000000e+00 9.695594e-07 ; 0.315414 -9.695594e-07 0.000000e+00 4.468983e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 136 163 + O_Lyso_16 O_Lyso_19 1 0.000000e+00 4.464790e-06 ; 0.358220 -4.464790e-06 0.000000e+00 5.589632e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 165 + O_Lyso_16 OD1_Lyso_20 1 0.000000e+00 2.496940e-06 ; 0.341285 -2.496940e-06 0.000000e+00 1.732775e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 136 170 + O_Lyso_16 OD2_Lyso_20 1 0.000000e+00 2.496940e-06 ; 0.341285 -2.496940e-06 0.000000e+00 1.732775e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 136 171 O_Lyso_16 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 173 O_Lyso_16 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 180 O_Lyso_16 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 186 @@ -16948,14 +17934,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 205 O_Lyso_16 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 217 O_Lyso_16 O_Lyso_26 1 3.926655e-03 1.140808e-05 ; 0.377745 3.378882e-01 9.601776e-01 2.501500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 224 - O_Lyso_16 N_Lyso_27 1 0.000000e+00 6.045876e-07 ; 0.303241 -6.045876e-07 2.634325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 225 O_Lyso_16 CA_Lyso_27 1 5.063427e-03 2.001560e-05 ; 0.397637 3.202290e-01 6.835558e-01 2.497750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 226 O_Lyso_16 CB_Lyso_27 1 5.104840e-03 2.166038e-05 ; 0.402359 3.007725e-01 4.700855e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 227 O_Lyso_16 CG1_Lyso_27 1 1.691917e-03 2.291883e-06 ; 0.332636 3.122522e-01 5.862897e-01 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 228 O_Lyso_16 CD_Lyso_27 1 1.212143e-03 1.091022e-06 ; 0.310728 3.366778e-01 9.380731e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 230 - O_Lyso_16 C_Lyso_27 1 0.000000e+00 8.763235e-07 ; 0.312768 -8.763235e-07 9.748950e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 231 O_Lyso_16 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 232 - O_Lyso_16 N_Lyso_28 1 0.000000e+00 5.556952e-07 ; 0.301118 -5.556952e-07 5.130100e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 233 O_Lyso_16 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 236 O_Lyso_16 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 244 O_Lyso_16 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 248 @@ -17136,8 +18119,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_17 CD_Lyso_17 1 0.000000e+00 3.644504e-05 ; 0.426714 -3.644504e-05 9.816034e-01 9.432337e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 142 N_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.302351e-05 ; 0.391646 -1.302351e-05 1.000000e+00 9.999520e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 146 N_Lyso_17 CB_Lyso_18 1 0.000000e+00 1.691284e-05 ; 0.400268 -1.691284e-05 8.577626e-02 1.927043e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 137 147 + N_Lyso_17 CG_Lyso_18 1 0.000000e+00 4.709777e-07 ; 0.296996 -4.709777e-07 0.000000e+00 7.688330e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 148 N_Lyso_17 CD1_Lyso_18 1 0.000000e+00 6.429460e-07 ; 0.304800 -6.429460e-07 3.423640e-03 2.291912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 149 N_Lyso_17 CD2_Lyso_18 1 0.000000e+00 6.429460e-07 ; 0.304800 -6.429460e-07 3.423640e-03 2.291912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 150 + N_Lyso_17 CE1_Lyso_18 1 0.000000e+00 1.714324e-06 ; 0.330756 -1.714324e-06 0.000000e+00 3.524252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 151 + N_Lyso_17 CE2_Lyso_18 1 0.000000e+00 1.714324e-06 ; 0.330756 -1.714324e-06 0.000000e+00 3.524252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 152 + N_Lyso_17 C_Lyso_18 1 0.000000e+00 7.520567e-07 ; 0.308807 -7.520567e-07 0.000000e+00 2.652248e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 155 + N_Lyso_17 O_Lyso_18 1 0.000000e+00 1.916655e-07 ; 0.275557 -1.916655e-07 0.000000e+00 1.126242e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 156 N_Lyso_17 O_Lyso_26 1 2.489368e-03 6.867714e-06 ; 0.374502 2.255828e-01 1.106162e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 224 N_Lyso_17 CA_Lyso_27 1 1.172075e-02 1.158057e-04 ; 0.463229 2.965656e-01 4.335306e-01 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 226 N_Lyso_17 CB_Lyso_27 1 7.873030e-03 4.808275e-05 ; 0.427538 3.222809e-01 7.110858e-01 2.498000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 227 @@ -17147,28 +18135,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_17 C_Lyso_56 1 3.705858e-03 1.021125e-05 ; 0.374425 3.362319e-01 9.300574e-01 2.496250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 438 N_Lyso_17 O_Lyso_56 1 4.775277e-04 1.677205e-07 ; 0.265622 3.398999e-01 9.980748e-01 2.500500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 439 N_Lyso_17 CA_Lyso_57 1 1.093834e-02 1.176533e-04 ; 0.469831 2.542371e-01 1.919913e-01 8.142500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 441 - N_Lyso_17 CB_Lyso_57 1 0.000000e+00 8.553657e-06 ; 0.378163 -8.553657e-06 6.187775e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 442 - N_Lyso_17 CG1_Lyso_57 1 0.000000e+00 2.790276e-06 ; 0.344459 -2.790276e-06 1.287005e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 443 - N_Lyso_17 CG2_Lyso_57 1 0.000000e+00 2.790276e-06 ; 0.344459 -2.790276e-06 1.287005e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 444 CA_Lyso_17 CB_Lyso_18 1 0.000000e+00 2.725711e-05 ; 0.416508 -2.725711e-05 1.000000e+00 9.999980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 147 CA_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.975814e-05 ; 0.405489 -1.975814e-05 9.987541e-01 5.917309e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 148 CA_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.239070e-05 ; 0.390024 -1.239070e-05 1.000000e+00 3.515614e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 149 CA_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.239070e-05 ; 0.390024 -1.239070e-05 1.000000e+00 3.515614e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 150 - CA_Lyso_17 CE1_Lyso_18 1 0.000000e+00 2.431610e-05 ; 0.412564 -2.431610e-05 1.572599e-01 1.145520e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 151 - CA_Lyso_17 CE2_Lyso_18 1 0.000000e+00 2.431610e-05 ; 0.412564 -2.431610e-05 1.572599e-01 1.145520e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 152 + CA_Lyso_17 CE1_Lyso_18 1 0.000000e+00 9.798741e-06 ; 0.382470 -9.798741e-06 0.000000e+00 1.103617e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 151 + CA_Lyso_17 CE2_Lyso_18 1 0.000000e+00 9.798741e-06 ; 0.382470 -9.798741e-06 0.000000e+00 1.103617e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 152 + CA_Lyso_17 CZ_Lyso_18 1 0.000000e+00 5.998496e-06 ; 0.367144 -5.998496e-06 0.000000e+00 1.903272e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 153 CA_Lyso_17 C_Lyso_18 1 0.000000e+00 1.891798e-05 ; 0.404023 -1.891798e-05 9.999933e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 155 CA_Lyso_17 O_Lyso_18 1 0.000000e+00 5.430277e-06 ; 0.364112 -5.430277e-06 9.968936e-01 7.028893e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 156 - CA_Lyso_17 N_Lyso_19 1 0.000000e+00 1.131953e-05 ; 0.387096 -1.131953e-05 6.281250e-05 4.259675e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 157 - CA_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.329988e-04 ; 0.475321 -1.329988e-04 1.167500e-06 4.038908e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 158 + CA_Lyso_17 N_Lyso_19 1 0.000000e+00 7.692264e-06 ; 0.374833 -7.692264e-06 6.281250e-05 4.259675e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 157 + CA_Lyso_17 CA_Lyso_19 1 0.000000e+00 6.167501e-05 ; 0.445837 -6.167501e-05 1.167500e-06 4.038908e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 158 + CA_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.225334e-05 ; 0.409527 -2.225334e-05 0.000000e+00 9.048531e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 159 + CA_Lyso_17 CG_Lyso_19 1 0.000000e+00 2.397696e-05 ; 0.412081 -2.397696e-05 0.000000e+00 1.035966e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 160 + CA_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.668203e-05 ; 0.399810 -1.668203e-05 0.000000e+00 2.593946e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 161 + CA_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.794935e-05 ; 0.402257 -1.794935e-05 0.000000e+00 2.864800e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 162 + CA_Lyso_17 NZ_Lyso_19 1 0.000000e+00 7.864156e-06 ; 0.375524 -7.864156e-06 0.000000e+00 1.885007e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 138 163 + CA_Lyso_17 C_Lyso_19 1 0.000000e+00 5.279642e-06 ; 0.363260 -5.279642e-06 0.000000e+00 1.384106e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 164 + CA_Lyso_17 O_Lyso_19 1 0.000000e+00 2.171527e-06 ; 0.337337 -2.171527e-06 0.000000e+00 2.271017e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 165 + CA_Lyso_17 N_Lyso_20 1 0.000000e+00 7.589969e-06 ; 0.374415 -7.589969e-06 0.000000e+00 1.459642e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 166 + CA_Lyso_17 CA_Lyso_20 1 0.000000e+00 2.182066e-05 ; 0.408858 -2.182066e-05 0.000000e+00 7.417882e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 167 + CA_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.269240e-05 ; 0.390807 -1.269240e-05 0.000000e+00 6.370255e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 168 + CA_Lyso_17 CG_Lyso_20 1 0.000000e+00 1.474409e-05 ; 0.395717 -1.474409e-05 0.000000e+00 3.365305e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 169 + CA_Lyso_17 OD1_Lyso_20 1 0.000000e+00 3.642335e-06 ; 0.352194 -3.642335e-06 0.000000e+00 2.485197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 138 170 + CA_Lyso_17 OD2_Lyso_20 1 0.000000e+00 3.642335e-06 ; 0.352194 -3.642335e-06 0.000000e+00 2.485197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 138 171 CA_Lyso_17 CA_Lyso_25 1 3.777514e-02 1.167574e-03 ; 0.560204 3.055397e-01 5.152484e-01 2.191000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 207 CA_Lyso_17 CB_Lyso_25 1 2.433980e-02 5.546636e-04 ; 0.532458 2.670204e-01 2.455341e-01 4.800000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 208 - CA_Lyso_17 CG_Lyso_25 1 0.000000e+00 1.360375e-05 ; 0.393071 -1.360375e-05 1.092660e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 209 CA_Lyso_17 CD1_Lyso_25 1 1.442161e-02 1.851757e-04 ; 0.483907 2.807913e-01 3.200326e-01 4.227500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 210 CA_Lyso_17 CD2_Lyso_25 1 1.442161e-02 1.851757e-04 ; 0.483907 2.807913e-01 3.200326e-01 4.227500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 211 CA_Lyso_17 CE1_Lyso_25 1 6.327417e-03 7.072145e-05 ; 0.472847 1.415278e-01 2.194690e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 212 CA_Lyso_17 CE2_Lyso_25 1 6.327417e-03 7.072145e-05 ; 0.472847 1.415278e-01 2.194690e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 213 - CA_Lyso_17 CZ_Lyso_25 1 0.000000e+00 1.665902e-05 ; 0.399764 -1.665902e-05 2.362425e-04 2.499750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 214 - CA_Lyso_17 C_Lyso_25 1 0.000000e+00 1.363604e-05 ; 0.393149 -1.363604e-05 1.075117e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 216 CA_Lyso_17 N_Lyso_26 1 1.149487e-02 1.211039e-04 ; 0.468212 2.727657e-01 2.742360e-01 1.240750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 218 CA_Lyso_17 CA_Lyso_26 1 2.513289e-02 4.646879e-04 ; 0.514225 3.398314e-01 9.967619e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 219 CA_Lyso_17 CB_Lyso_26 1 2.827761e-02 9.540016e-04 ; 0.568440 2.095445e-01 8.124317e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 220 @@ -17186,24 +18182,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_17 CG_Lyso_39 1 1.716422e-02 5.731213e-04 ; 0.567462 1.285114e-01 1.708423e-02 7.275000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 313 CA_Lyso_17 CD1_Lyso_39 1 7.795448e-03 1.141115e-04 ; 0.494593 1.331351e-01 1.867395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 314 CA_Lyso_17 CD2_Lyso_39 1 7.795448e-03 1.141115e-04 ; 0.494593 1.331351e-01 1.867395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 315 - CA_Lyso_17 CB_Lyso_42 1 0.000000e+00 2.455728e-05 ; 0.412903 -2.455728e-05 1.149617e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 333 - CA_Lyso_17 CG_Lyso_43 1 0.000000e+00 5.033078e-05 ; 0.438348 -5.033078e-05 3.197500e-05 2.090000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 339 - CA_Lyso_17 CE_Lyso_43 1 0.000000e+00 3.679179e-05 ; 0.427051 -3.679179e-05 5.176275e-04 2.518000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 341 CA_Lyso_17 CD1_Lyso_46 1 2.066511e-02 3.459351e-04 ; 0.505777 3.086178e-01 5.466885e-01 2.456750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 364 CA_Lyso_17 CD2_Lyso_46 1 2.066511e-02 3.459351e-04 ; 0.505777 3.086178e-01 5.466885e-01 2.456750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 365 CA_Lyso_17 CA_Lyso_56 1 1.713270e-02 2.170961e-04 ; 0.482841 3.380177e-01 9.625732e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 437 CA_Lyso_17 C_Lyso_56 1 1.338612e-02 1.339048e-04 ; 0.464184 3.345440e-01 9.003358e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 438 CA_Lyso_17 O_Lyso_56 1 3.560729e-03 9.333218e-06 ; 0.371320 3.396146e-01 9.926122e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 439 CA_Lyso_17 CA_Lyso_57 1 2.471650e-02 8.324110e-04 ; 0.568275 1.834747e-01 4.919517e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 441 - CA_Lyso_17 CB_Lyso_57 1 0.000000e+00 9.034854e-05 ; 0.460250 -9.034854e-05 1.213500e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 442 - CA_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.177557e-05 ; 0.431595 -4.177557e-05 9.990000e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 443 - CA_Lyso_17 CG2_Lyso_57 1 0.000000e+00 4.177557e-05 ; 0.431595 -4.177557e-05 9.990000e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 444 CB_Lyso_17 CA_Lyso_18 1 0.000000e+00 6.335289e-05 ; 0.446835 -6.335289e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 146 CB_Lyso_17 CB_Lyso_18 1 0.000000e+00 4.934382e-05 ; 0.437626 -4.934382e-05 9.809049e-01 9.200316e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 147 - CB_Lyso_17 CD1_Lyso_18 1 0.000000e+00 2.336691e-04 ; 0.498177 -2.336691e-04 7.514527e-03 6.736618e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 149 - CB_Lyso_17 CD2_Lyso_18 1 0.000000e+00 2.336691e-04 ; 0.498177 -2.336691e-04 7.514527e-03 6.736618e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 150 + CB_Lyso_17 CG_Lyso_18 1 0.000000e+00 9.511897e-06 ; 0.381524 -9.511897e-06 0.000000e+00 7.269296e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 148 + CB_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.177595e-05 ; 0.388374 -1.177595e-05 0.000000e+00 6.558388e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 149 + CB_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.177595e-05 ; 0.388374 -1.177595e-05 0.000000e+00 6.558388e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 150 + CB_Lyso_17 CE1_Lyso_18 1 0.000000e+00 8.315879e-06 ; 0.377276 -8.315879e-06 0.000000e+00 2.736351e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 151 + CB_Lyso_17 CE2_Lyso_18 1 0.000000e+00 8.315879e-06 ; 0.377276 -8.315879e-06 0.000000e+00 2.736351e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 152 + CB_Lyso_17 CZ_Lyso_18 1 0.000000e+00 5.844901e-06 ; 0.366352 -5.844901e-06 0.000000e+00 1.280880e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 153 CB_Lyso_17 C_Lyso_18 1 0.000000e+00 2.482529e-05 ; 0.413277 -2.482529e-05 9.698571e-01 7.800482e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 155 CB_Lyso_17 O_Lyso_18 1 0.000000e+00 1.279201e-05 ; 0.391061 -1.279201e-05 6.826349e-01 3.743803e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 156 + CB_Lyso_17 N_Lyso_19 1 0.000000e+00 6.515368e-06 ; 0.369682 -6.515368e-06 0.000000e+00 1.411399e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 157 + CB_Lyso_17 CA_Lyso_19 1 0.000000e+00 5.782388e-05 ; 0.443448 -5.782388e-05 0.000000e+00 2.313136e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 158 + CB_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.472223e-05 ; 0.413134 -2.472223e-05 0.000000e+00 1.010921e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 159 + CB_Lyso_17 CG_Lyso_19 1 0.000000e+00 2.694646e-05 ; 0.416110 -2.694646e-05 0.000000e+00 1.073161e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 160 + CB_Lyso_17 CD_Lyso_19 1 0.000000e+00 2.189253e-05 ; 0.408970 -2.189253e-05 0.000000e+00 5.523998e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 161 + CB_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.469758e-05 ; 0.413099 -2.469758e-05 0.000000e+00 5.968705e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 162 + CB_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.156267e-05 ; 0.387782 -1.156267e-05 0.000000e+00 3.313542e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 139 163 + CB_Lyso_17 C_Lyso_19 1 0.000000e+00 7.361974e-06 ; 0.373465 -7.361974e-06 0.000000e+00 2.848995e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 164 + CB_Lyso_17 O_Lyso_19 1 0.000000e+00 4.041564e-06 ; 0.355260 -4.041564e-06 0.000000e+00 3.888154e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 165 + CB_Lyso_17 N_Lyso_20 1 0.000000e+00 8.612994e-06 ; 0.378381 -8.612994e-06 0.000000e+00 3.531682e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 166 + CB_Lyso_17 CA_Lyso_20 1 0.000000e+00 3.440616e-05 ; 0.424671 -3.440616e-05 0.000000e+00 2.003098e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 167 + CB_Lyso_17 CB_Lyso_20 1 0.000000e+00 2.105361e-05 ; 0.407640 -2.105361e-05 0.000000e+00 1.068422e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 168 + CB_Lyso_17 CG_Lyso_20 1 0.000000e+00 7.081452e-06 ; 0.372258 -7.081452e-06 0.000000e+00 8.303702e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 169 + CB_Lyso_17 OD1_Lyso_20 1 0.000000e+00 2.491037e-06 ; 0.341218 -2.491037e-06 0.000000e+00 6.497795e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 139 170 + CB_Lyso_17 OD2_Lyso_20 1 0.000000e+00 2.491037e-06 ; 0.341218 -2.491037e-06 0.000000e+00 6.497795e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 139 171 + CB_Lyso_17 CB_Lyso_21 1 0.000000e+00 7.520067e-05 ; 0.453265 -7.520067e-05 0.000000e+00 3.772837e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 176 + CB_Lyso_17 OG1_Lyso_21 1 0.000000e+00 5.898424e-06 ; 0.366630 -5.898424e-06 0.000000e+00 1.734687e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 139 177 + CB_Lyso_17 CG2_Lyso_21 1 0.000000e+00 2.767524e-05 ; 0.417037 -2.767524e-05 0.000000e+00 4.264992e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 178 CB_Lyso_17 CA_Lyso_25 1 3.189674e-02 7.615177e-04 ; 0.536606 3.340047e-01 8.910405e-01 2.497500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 207 CB_Lyso_17 CB_Lyso_25 1 1.852822e-02 2.543093e-04 ; 0.489315 3.374775e-01 9.526205e-01 4.761750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 208 CB_Lyso_17 CG_Lyso_25 1 1.587044e-02 2.089884e-04 ; 0.485947 3.012978e-01 4.748615e-01 1.503000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 209 @@ -17214,7 +18226,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_17 C_Lyso_25 1 9.151201e-03 1.364771e-04 ; 0.496132 1.534039e-01 2.758171e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 216 CB_Lyso_17 N_Lyso_26 1 1.034324e-02 1.070825e-04 ; 0.466850 2.497666e-01 1.761660e-01 3.340000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 218 CB_Lyso_17 CA_Lyso_26 1 3.371091e-02 8.531796e-04 ; 0.541849 3.329972e-01 8.739327e-01 4.647500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 219 - CB_Lyso_17 CB_Lyso_26 1 0.000000e+00 8.236923e-05 ; 0.456717 -8.236923e-05 2.690825e-04 5.531000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 220 CB_Lyso_17 C_Lyso_26 1 1.331188e-02 1.320162e-04 ; 0.463516 3.355765e-01 9.184029e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 223 CB_Lyso_17 O_Lyso_26 1 3.265093e-03 7.840384e-06 ; 0.365938 3.399333e-01 9.987180e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 224 CB_Lyso_17 CA_Lyso_27 1 2.893817e-02 6.176492e-04 ; 0.526678 3.389537e-01 9.800672e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 226 @@ -17232,32 +18243,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_17 CA_Lyso_42 1 3.447556e-02 1.039734e-03 ; 0.557916 2.857858e-01 3.523172e-01 8.037500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 332 CB_Lyso_17 CB_Lyso_42 1 1.583770e-02 1.907172e-04 ; 0.478758 3.288018e-01 8.061523e-01 2.642000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 333 CB_Lyso_17 C_Lyso_42 1 7.118462e-03 1.077234e-04 ; 0.497341 1.175987e-01 1.384836e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 334 - CB_Lyso_17 O_Lyso_42 1 0.000000e+00 8.801651e-06 ; 0.379065 -8.801651e-06 9.525000e-07 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 335 - CB_Lyso_17 N_Lyso_43 1 0.000000e+00 8.507116e-06 ; 0.377991 -8.507116e-06 6.441575e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 336 CB_Lyso_17 CA_Lyso_43 1 3.399081e-02 1.070317e-03 ; 0.561942 2.698676e-01 2.593617e-01 2.717500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 337 CB_Lyso_17 CG_Lyso_43 1 2.304322e-02 4.125742e-04 ; 0.511477 3.217543e-01 7.039171e-01 2.440500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 339 CB_Lyso_17 CD_Lyso_43 1 1.121840e-02 2.109525e-04 ; 0.515674 1.491480e-01 2.541294e-02 2.579750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 340 CB_Lyso_17 CE_Lyso_43 1 1.985771e-02 3.646952e-04 ; 0.513649 2.703138e-01 2.615980e-01 6.423500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 341 - CB_Lyso_17 NZ_Lyso_43 1 0.000000e+00 1.515650e-05 ; 0.396628 -1.515650e-05 4.999400e-04 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 139 342 CB_Lyso_17 CB_Lyso_46 1 1.258080e-02 2.740378e-04 ; 0.528466 1.443930e-01 2.319090e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 362 CB_Lyso_17 CG_Lyso_46 1 3.255615e-02 9.792721e-04 ; 0.557671 2.705844e-01 2.629637e-01 1.644500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 363 CB_Lyso_17 CD1_Lyso_46 1 1.353870e-02 1.356605e-04 ; 0.464315 3.377852e-01 9.582768e-01 2.497000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 364 CB_Lyso_17 CD2_Lyso_46 1 1.353870e-02 1.356605e-04 ; 0.464315 3.377852e-01 9.582768e-01 2.497000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 365 - CB_Lyso_17 C_Lyso_55 1 0.000000e+00 1.663605e-05 ; 0.399718 -1.663605e-05 2.389775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 434 - CB_Lyso_17 O_Lyso_55 1 0.000000e+00 7.894649e-06 ; 0.375645 -7.894649e-06 3.975000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 435 CB_Lyso_17 N_Lyso_56 1 4.583192e-03 4.977285e-05 ; 0.470584 1.055075e-01 1.097370e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 436 CB_Lyso_17 CA_Lyso_56 1 7.110966e-03 3.719174e-05 ; 0.416632 3.398996e-01 9.980701e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 437 CB_Lyso_17 C_Lyso_56 1 9.638476e-03 6.865293e-05 ; 0.438640 3.382966e-01 9.677542e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 438 CB_Lyso_17 O_Lyso_56 1 3.019062e-03 6.709211e-06 ; 0.361243 3.396351e-01 9.930020e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 439 CB_Lyso_17 CA_Lyso_57 1 1.894414e-02 6.141951e-04 ; 0.564684 1.460776e-01 2.395497e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 441 - CB_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.097686e-05 ; 0.430902 -4.097686e-05 1.245000e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 443 - CB_Lyso_17 CG2_Lyso_57 1 0.000000e+00 4.097686e-05 ; 0.430902 -4.097686e-05 1.245000e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 444 CG1_Lyso_17 O_Lyso_17 1 0.000000e+00 2.586035e-05 ; 0.414686 -2.586035e-05 9.869031e-01 9.823669e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 144 CG1_Lyso_17 N_Lyso_18 1 0.000000e+00 1.121520e-05 ; 0.386798 -1.121520e-05 9.990826e-01 9.889591e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 145 CG1_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.298431e-04 ; 0.474371 -1.298431e-04 6.154649e-01 6.857635e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 146 CG1_Lyso_17 CB_Lyso_18 1 0.000000e+00 9.899032e-06 ; 0.382795 -9.899032e-06 5.248160e-03 1.226437e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 147 + CG1_Lyso_17 CG_Lyso_18 1 0.000000e+00 4.239082e-06 ; 0.356675 -4.239082e-06 0.000000e+00 2.761576e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 148 + CG1_Lyso_17 CD1_Lyso_18 1 0.000000e+00 8.346454e-06 ; 0.377391 -8.346454e-06 0.000000e+00 2.494989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 149 + CG1_Lyso_17 CD2_Lyso_18 1 0.000000e+00 8.346454e-06 ; 0.377391 -8.346454e-06 0.000000e+00 2.494989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 150 + CG1_Lyso_17 CE1_Lyso_18 1 0.000000e+00 5.454853e-06 ; 0.364249 -5.454853e-06 0.000000e+00 1.707468e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 151 + CG1_Lyso_17 CE2_Lyso_18 1 0.000000e+00 5.454853e-06 ; 0.364249 -5.454853e-06 0.000000e+00 1.707468e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 152 + CG1_Lyso_17 CZ_Lyso_18 1 0.000000e+00 4.020437e-06 ; 0.355104 -4.020437e-06 0.000000e+00 1.133858e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 153 CG1_Lyso_17 C_Lyso_18 1 0.000000e+00 3.514776e-05 ; 0.425427 -3.514776e-05 3.155279e-02 1.972833e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 155 CG1_Lyso_17 O_Lyso_18 1 0.000000e+00 1.736333e-05 ; 0.401146 -1.736333e-05 3.038407e-02 1.260332e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 156 + CG1_Lyso_17 N_Lyso_19 1 0.000000e+00 3.083812e-06 ; 0.347342 -3.083812e-06 0.000000e+00 4.448909e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 157 + CG1_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.618057e-05 ; 0.415112 -2.618057e-05 0.000000e+00 9.274486e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 158 + CG1_Lyso_17 CB_Lyso_19 1 0.000000e+00 1.378935e-05 ; 0.393516 -1.378935e-05 0.000000e+00 4.853663e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 159 + CG1_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.441742e-05 ; 0.394979 -1.441742e-05 0.000000e+00 4.874238e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 160 + CG1_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.181613e-05 ; 0.388484 -1.181613e-05 0.000000e+00 3.268098e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 161 + CG1_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.354550e-05 ; 0.392931 -1.354550e-05 0.000000e+00 3.509684e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 162 + CG1_Lyso_17 NZ_Lyso_19 1 0.000000e+00 6.180442e-06 ; 0.368060 -6.180442e-06 0.000000e+00 2.071156e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 140 163 + CG1_Lyso_17 C_Lyso_19 1 0.000000e+00 4.019392e-06 ; 0.355097 -4.019392e-06 0.000000e+00 1.475177e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 164 + CG1_Lyso_17 O_Lyso_19 1 0.000000e+00 4.779579e-06 ; 0.360260 -4.779579e-06 0.000000e+00 1.900340e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 165 + CG1_Lyso_17 N_Lyso_20 1 0.000000e+00 3.926082e-06 ; 0.354402 -3.926082e-06 0.000000e+00 2.248347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 166 + CG1_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.533054e-05 ; 0.397005 -1.533054e-05 0.000000e+00 1.138206e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 167 + CG1_Lyso_17 CB_Lyso_20 1 0.000000e+00 7.871517e-06 ; 0.375553 -7.871517e-06 0.000000e+00 5.644805e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 168 + CG1_Lyso_17 CG_Lyso_20 1 0.000000e+00 2.346694e-06 ; 0.339525 -2.346694e-06 0.000000e+00 5.674117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 169 + CG1_Lyso_17 OD1_Lyso_20 1 0.000000e+00 1.876098e-06 ; 0.333251 -1.876098e-06 0.000000e+00 3.839810e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 140 170 + CG1_Lyso_17 OD2_Lyso_20 1 0.000000e+00 1.876098e-06 ; 0.333251 -1.876098e-06 0.000000e+00 3.839810e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 140 171 + CG1_Lyso_17 CB_Lyso_21 1 0.000000e+00 3.481235e-05 ; 0.425087 -3.481235e-05 0.000000e+00 2.669637e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 176 + CG1_Lyso_17 CG2_Lyso_21 1 0.000000e+00 1.298768e-05 ; 0.391556 -1.298768e-05 0.000000e+00 3.316515e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 178 CG1_Lyso_17 CA_Lyso_25 1 7.573819e-03 7.572186e-05 ; 0.464142 1.893863e-01 5.512210e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 207 CG1_Lyso_17 CB_Lyso_25 1 6.745401e-03 4.570398e-05 ; 0.435002 2.488866e-01 1.732080e-01 6.700000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 208 CG1_Lyso_17 CG_Lyso_25 1 3.360145e-03 1.703249e-05 ; 0.414464 1.657211e-01 3.495875e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 209 @@ -17265,9 +18292,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CD2_Lyso_25 1 1.359045e-03 2.623542e-06 ; 0.352865 1.760027e-01 4.260686e-02 3.700750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 211 CG1_Lyso_17 CE1_Lyso_25 1 2.329680e-03 8.643830e-06 ; 0.393461 1.569735e-01 2.954288e-02 1.608325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 212 CG1_Lyso_17 CE2_Lyso_25 1 2.329680e-03 8.643830e-06 ; 0.393461 1.569735e-01 2.954288e-02 1.608325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 213 - CG1_Lyso_17 OH_Lyso_25 1 0.000000e+00 3.253984e-06 ; 0.348900 -3.253984e-06 4.768375e-04 2.965000e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 140 215 CG1_Lyso_17 C_Lyso_25 1 3.574669e-03 2.312728e-05 ; 0.431666 1.381298e-01 2.055777e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 216 - CG1_Lyso_17 O_Lyso_25 1 0.000000e+00 2.870935e-06 ; 0.345278 -2.870935e-06 8.974000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 217 CG1_Lyso_17 N_Lyso_26 1 2.182958e-03 7.835818e-06 ; 0.391297 1.520360e-01 2.686522e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 218 CG1_Lyso_17 CA_Lyso_26 1 1.428709e-02 2.136002e-04 ; 0.496337 2.389055e-01 1.429407e-01 2.503250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 219 CG1_Lyso_17 C_Lyso_26 1 6.633382e-03 4.024417e-05 ; 0.427066 2.733425e-01 2.772968e-01 1.007750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 223 @@ -17282,7 +18307,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CG_Lyso_33 1 1.621521e-02 1.947449e-04 ; 0.478546 3.375352e-01 9.536777e-01 2.857250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 270 CG1_Lyso_17 CD1_Lyso_33 1 2.152550e-03 3.426482e-06 ; 0.341703 3.380635e-01 9.634215e-01 4.999500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 271 CG1_Lyso_17 CD2_Lyso_33 1 2.152550e-03 3.426482e-06 ; 0.341703 3.380635e-01 9.634215e-01 4.999500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 272 - CG1_Lyso_17 CA_Lyso_39 1 0.000000e+00 3.695344e-05 ; 0.427207 -3.695344e-05 5.007025e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 311 CG1_Lyso_17 CG_Lyso_39 1 2.187747e-02 4.422003e-04 ; 0.521920 2.705922e-01 2.630031e-01 4.811750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 313 CG1_Lyso_17 CD1_Lyso_39 1 8.482262e-03 5.433617e-05 ; 0.430953 3.310353e-01 8.415547e-01 9.817500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 314 CG1_Lyso_17 CD2_Lyso_39 1 8.482262e-03 5.433617e-05 ; 0.430953 3.310353e-01 8.415547e-01 9.817500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 315 @@ -17301,7 +18325,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CG_Lyso_46 1 1.184641e-02 1.036490e-04 ; 0.453938 3.384921e-01 9.714014e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 363 CG1_Lyso_17 CD1_Lyso_46 1 2.165534e-03 3.453463e-06 ; 0.341808 3.394807e-01 9.900568e-01 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 364 CG1_Lyso_17 CD2_Lyso_46 1 2.165534e-03 3.453463e-06 ; 0.341808 3.394807e-01 9.900568e-01 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 365 - CG1_Lyso_17 C_Lyso_55 1 0.000000e+00 7.085052e-06 ; 0.372273 -7.085052e-06 6.632775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 434 CG1_Lyso_17 N_Lyso_56 1 7.582557e-03 4.983334e-05 ; 0.432797 2.884372e-01 3.707588e-01 1.075000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 436 CG1_Lyso_17 CA_Lyso_56 1 1.957152e-03 2.817961e-06 ; 0.336035 3.398242e-01 9.966238e-01 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 437 CG1_Lyso_17 C_Lyso_56 1 3.640952e-03 9.798810e-06 ; 0.372958 3.382180e-01 9.662907e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 438 @@ -17312,13 +18335,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_17 N_Lyso_18 1 0.000000e+00 2.167943e-06 ; 0.337290 -2.167943e-06 1.000000e+00 9.890903e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 145 CG2_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.286614e-05 ; 0.391250 -1.286614e-05 9.974541e-01 8.396172e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 146 CG2_Lyso_17 CB_Lyso_18 1 0.000000e+00 5.336550e-05 ; 0.440492 -5.336550e-05 1.729933e-01 2.143506e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 147 + CG2_Lyso_17 CG_Lyso_18 1 0.000000e+00 3.882696e-06 ; 0.354074 -3.882696e-06 0.000000e+00 3.389404e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 148 + CG2_Lyso_17 CD1_Lyso_18 1 0.000000e+00 7.890529e-06 ; 0.375629 -7.890529e-06 0.000000e+00 3.245126e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 149 + CG2_Lyso_17 CD2_Lyso_18 1 0.000000e+00 7.890529e-06 ; 0.375629 -7.890529e-06 0.000000e+00 3.245126e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 150 + CG2_Lyso_17 CE1_Lyso_18 1 0.000000e+00 5.909549e-06 ; 0.366688 -5.909549e-06 0.000000e+00 2.075247e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 151 + CG2_Lyso_17 CE2_Lyso_18 1 0.000000e+00 5.909549e-06 ; 0.366688 -5.909549e-06 0.000000e+00 2.075247e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 152 + CG2_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.343983e-06 ; 0.349694 -3.343983e-06 0.000000e+00 1.437704e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 153 + CG2_Lyso_17 OH_Lyso_18 1 0.000000e+00 2.205035e-06 ; 0.337768 -2.205035e-06 0.000000e+00 2.157200e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 141 154 CG2_Lyso_17 C_Lyso_18 1 0.000000e+00 7.174733e-06 ; 0.372664 -7.174733e-06 9.541323e-01 4.248326e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 155 CG2_Lyso_17 O_Lyso_18 1 0.000000e+00 5.965907e-06 ; 0.366978 -5.965907e-06 9.341280e-01 2.731336e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 156 - CG2_Lyso_17 N_Lyso_19 1 0.000000e+00 3.284106e-06 ; 0.349168 -3.284106e-06 1.411300e-03 1.190157e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 157 + CG2_Lyso_17 N_Lyso_19 1 0.000000e+00 3.275408e-06 ; 0.349091 -3.275408e-06 1.411300e-03 1.190157e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 157 CG2_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.011532e-05 ; 0.406095 -2.011532e-05 4.967535e-03 2.043276e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 158 + CG2_Lyso_17 CB_Lyso_19 1 0.000000e+00 1.339548e-05 ; 0.392566 -1.339548e-05 0.000000e+00 1.081974e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 159 CG2_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.486014e-05 ; 0.395976 -1.486014e-05 2.468855e-03 1.080093e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 160 - CG2_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.809379e-05 ; 0.402526 -1.809379e-05 3.356500e-05 7.033396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 161 - CG2_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.776857e-05 ; 0.401918 -1.776857e-05 4.938100e-04 6.554051e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 162 + CG2_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.147414e-05 ; 0.387534 -1.147414e-05 3.356500e-05 7.033396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 161 + CG2_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.588303e-05 ; 0.398178 -1.588303e-05 4.938100e-04 6.554051e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 162 + CG2_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.211631e-05 ; 0.389297 -1.211631e-05 0.000000e+00 3.882208e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 141 163 + CG2_Lyso_17 C_Lyso_19 1 0.000000e+00 4.179765e-06 ; 0.356256 -4.179765e-06 0.000000e+00 3.439371e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 164 + CG2_Lyso_17 O_Lyso_19 1 0.000000e+00 4.869082e-06 ; 0.360817 -4.869082e-06 0.000000e+00 4.073234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 165 + CG2_Lyso_17 N_Lyso_20 1 0.000000e+00 1.763093e-06 ; 0.331530 -1.763093e-06 0.000000e+00 8.568475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 166 + CG2_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.951879e-05 ; 0.405077 -1.951879e-05 0.000000e+00 2.569675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 167 + CG2_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.385153e-05 ; 0.393663 -1.385153e-05 0.000000e+00 1.335436e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 168 + CG2_Lyso_17 CG_Lyso_20 1 0.000000e+00 3.881392e-06 ; 0.354064 -3.881392e-06 0.000000e+00 1.322296e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 169 + CG2_Lyso_17 OD1_Lyso_20 1 0.000000e+00 3.618710e-06 ; 0.352003 -3.618710e-06 0.000000e+00 8.849365e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 141 170 + CG2_Lyso_17 OD2_Lyso_20 1 0.000000e+00 3.618710e-06 ; 0.352003 -3.618710e-06 0.000000e+00 8.849365e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 141 171 + CG2_Lyso_17 C_Lyso_20 1 0.000000e+00 4.896597e-06 ; 0.360987 -4.896597e-06 0.000000e+00 1.824417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 172 + CG2_Lyso_17 O_Lyso_20 1 0.000000e+00 1.582229e-06 ; 0.328553 -1.582229e-06 0.000000e+00 2.025060e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 173 + CG2_Lyso_17 CA_Lyso_21 1 0.000000e+00 2.575233e-05 ; 0.414542 -2.575233e-05 0.000000e+00 2.510445e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 175 + CG2_Lyso_17 CB_Lyso_21 1 0.000000e+00 2.836915e-05 ; 0.417898 -2.836915e-05 0.000000e+00 5.163892e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 176 + CG2_Lyso_17 OG1_Lyso_21 1 0.000000e+00 2.256907e-06 ; 0.338423 -2.256907e-06 0.000000e+00 2.540120e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 141 177 + CG2_Lyso_17 CG2_Lyso_21 1 0.000000e+00 9.669192e-06 ; 0.382046 -9.669192e-06 0.000000e+00 5.784557e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 178 CG2_Lyso_17 CA_Lyso_25 1 5.934636e-03 2.606612e-05 ; 0.404682 3.377939e-01 9.584374e-01 3.141000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 207 CG2_Lyso_17 CB_Lyso_25 1 2.491231e-03 4.590976e-06 ; 0.350145 3.379582e-01 9.614714e-01 5.176000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 208 CG2_Lyso_17 CG_Lyso_25 1 2.938702e-03 6.392325e-06 ; 0.359957 3.377476e-01 9.575845e-01 4.998500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 209 @@ -17350,32 +18396,51 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_17 CA_Lyso_42 1 1.811354e-02 2.603071e-04 ; 0.493076 3.151088e-01 6.194196e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 332 CG2_Lyso_17 CB_Lyso_42 1 4.135703e-03 1.270091e-05 ; 0.381254 3.366695e-01 9.379226e-01 4.999500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 333 CG2_Lyso_17 C_Lyso_42 1 5.346990e-03 4.647805e-05 ; 0.453443 1.537839e-01 2.778417e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 334 - CG2_Lyso_17 O_Lyso_42 1 0.000000e+00 1.674662e-06 ; 0.330111 -1.674662e-06 6.857975e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 335 - CG2_Lyso_17 N_Lyso_43 1 0.000000e+00 3.667172e-06 ; 0.352393 -3.667172e-06 1.589325e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 336 CG2_Lyso_17 CA_Lyso_43 1 8.473208e-03 1.671192e-04 ; 0.519792 1.074013e-01 1.138096e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 337 CG2_Lyso_17 CG_Lyso_43 1 3.813135e-03 2.006400e-05 ; 0.417051 1.811702e-01 4.706126e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 339 CG2_Lyso_17 CD_Lyso_43 1 2.872270e-03 1.564735e-05 ; 0.419472 1.318104e-01 1.820393e-02 5.003250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 340 CG2_Lyso_17 CE_Lyso_43 1 2.984241e-03 1.777769e-05 ; 0.425769 1.252370e-01 1.604101e-02 5.096250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 341 - CG2_Lyso_17 NZ_Lyso_43 1 0.000000e+00 5.291958e-06 ; 0.363330 -5.291958e-06 6.560875e-04 2.498000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 141 342 - CG2_Lyso_17 CA_Lyso_46 1 0.000000e+00 2.811827e-05 ; 0.417589 -2.811827e-05 4.308350e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 361 CG2_Lyso_17 CB_Lyso_46 1 2.808654e-03 2.179766e-05 ; 0.444958 9.047456e-02 8.217182e-03 1.259000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 362 CG2_Lyso_17 CG_Lyso_46 1 2.814426e-03 2.016536e-05 ; 0.439072 9.820046e-02 9.534282e-03 1.596000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 363 CG2_Lyso_17 CD1_Lyso_46 1 1.063054e-03 1.856251e-06 ; 0.347014 1.521996e-01 2.694990e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 364 CG2_Lyso_17 CD2_Lyso_46 1 1.063054e-03 1.856251e-06 ; 0.347014 1.521996e-01 2.694990e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 365 - CG2_Lyso_17 O_Lyso_55 1 0.000000e+00 1.529529e-06 ; 0.327627 -1.529529e-06 1.289390e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 435 CG2_Lyso_17 N_Lyso_56 1 2.480626e-03 1.417059e-05 ; 0.422803 1.085612e-01 1.163784e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 436 CG2_Lyso_17 CA_Lyso_56 1 1.200001e-03 1.774906e-06 ; 0.337545 2.028279e-01 7.139313e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 437 CG2_Lyso_17 C_Lyso_56 1 1.994725e-03 5.675263e-06 ; 0.376430 1.752750e-01 4.201440e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 438 CG2_Lyso_17 O_Lyso_56 1 7.171362e-04 7.306031e-07 ; 0.317210 1.759794e-01 4.258771e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 439 - CG2_Lyso_17 N_Lyso_57 1 0.000000e+00 4.337353e-06 ; 0.357357 -4.337353e-06 3.213500e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 440 - CG2_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.846430e-05 ; 0.418015 -2.846430e-05 3.916450e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 441 - CG2_Lyso_17 CG1_Lyso_57 1 0.000000e+00 1.083599e-05 ; 0.385691 -1.083599e-05 2.618350e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 443 - CG2_Lyso_17 CG2_Lyso_57 1 0.000000e+00 1.083599e-05 ; 0.385691 -1.083599e-05 2.618350e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 444 CD_Lyso_17 C_Lyso_17 1 0.000000e+00 7.501273e-05 ; 0.453170 -7.501273e-05 7.443378e-01 9.512252e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 143 CD_Lyso_17 O_Lyso_17 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.047727e-03 2.276914e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 144 CD_Lyso_17 N_Lyso_18 1 0.000000e+00 3.474052e-05 ; 0.425014 -3.474052e-05 1.749998e-02 2.485208e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 145 CD_Lyso_17 CA_Lyso_18 1 0.000000e+00 2.968393e-04 ; 0.508210 -2.968393e-04 8.453565e-03 1.614695e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 146 - CD_Lyso_17 O_Lyso_18 1 0.000000e+00 2.446403e-06 ; 0.340704 -2.446403e-06 3.934500e-05 4.409720e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 156 + CD_Lyso_17 CB_Lyso_18 1 0.000000e+00 6.115173e-06 ; 0.367734 -6.115173e-06 0.000000e+00 2.117618e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 147 + CD_Lyso_17 CG_Lyso_18 1 0.000000e+00 2.114202e-06 ; 0.336586 -2.114202e-06 0.000000e+00 5.881632e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 148 + CD_Lyso_17 CD1_Lyso_18 1 0.000000e+00 3.613506e-06 ; 0.351961 -3.613506e-06 0.000000e+00 1.119172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 149 + CD_Lyso_17 CD2_Lyso_18 1 0.000000e+00 3.613506e-06 ; 0.351961 -3.613506e-06 0.000000e+00 1.119172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 150 + CD_Lyso_17 CE1_Lyso_18 1 0.000000e+00 3.056953e-06 ; 0.347089 -3.056953e-06 0.000000e+00 1.068203e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 151 + CD_Lyso_17 CE2_Lyso_18 1 0.000000e+00 3.056953e-06 ; 0.347089 -3.056953e-06 0.000000e+00 1.068203e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 152 + CD_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.001973e-06 ; 0.346564 -3.001973e-06 0.000000e+00 7.341212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 153 + CD_Lyso_17 OH_Lyso_18 1 0.000000e+00 2.177830e-06 ; 0.337418 -2.177830e-06 0.000000e+00 1.980030e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 154 + CD_Lyso_17 C_Lyso_18 1 0.000000e+00 2.885720e-06 ; 0.345426 -2.885720e-06 0.000000e+00 3.437413e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 155 + CD_Lyso_17 O_Lyso_18 1 0.000000e+00 1.618686e-06 ; 0.329178 -1.618686e-06 3.934500e-05 4.409720e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 156 + CD_Lyso_17 N_Lyso_19 1 0.000000e+00 1.335549e-06 ; 0.323945 -1.335549e-06 0.000000e+00 8.940055e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 157 + CD_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.452585e-05 ; 0.395226 -1.452585e-05 0.000000e+00 3.091589e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 158 + CD_Lyso_17 CB_Lyso_19 1 0.000000e+00 9.893221e-06 ; 0.382776 -9.893221e-06 0.000000e+00 2.633123e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 159 + CD_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.128391e-05 ; 0.386995 -1.128391e-05 0.000000e+00 3.076682e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 160 + CD_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.130453e-05 ; 0.387054 -1.130453e-05 0.000000e+00 2.899779e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 161 + CD_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.581823e-05 ; 0.398043 -1.581823e-05 0.000000e+00 3.481574e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 162 + CD_Lyso_17 NZ_Lyso_19 1 0.000000e+00 7.804049e-06 ; 0.375284 -7.804049e-06 0.000000e+00 2.322293e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 142 163 + CD_Lyso_17 C_Lyso_19 1 0.000000e+00 2.254449e-06 ; 0.338392 -2.254449e-06 0.000000e+00 9.052100e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 164 + CD_Lyso_17 O_Lyso_19 1 0.000000e+00 2.549542e-06 ; 0.341879 -2.549542e-06 0.000000e+00 1.553617e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 165 + CD_Lyso_17 N_Lyso_20 1 0.000000e+00 2.861730e-06 ; 0.345185 -2.861730e-06 0.000000e+00 1.912922e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 166 + CD_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.576132e-05 ; 0.397923 -1.576132e-05 0.000000e+00 1.257600e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 167 + CD_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.052122e-05 ; 0.384744 -1.052122e-05 0.000000e+00 7.602920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 168 + CD_Lyso_17 CG_Lyso_20 1 0.000000e+00 3.194187e-06 ; 0.348361 -3.194187e-06 0.000000e+00 8.021907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 169 + CD_Lyso_17 OD1_Lyso_20 1 0.000000e+00 1.698541e-06 ; 0.330501 -1.698541e-06 0.000000e+00 6.365257e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 142 170 + CD_Lyso_17 OD2_Lyso_20 1 0.000000e+00 1.698541e-06 ; 0.330501 -1.698541e-06 0.000000e+00 6.365257e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 142 171 + CD_Lyso_17 CA_Lyso_21 1 0.000000e+00 2.639481e-05 ; 0.415394 -2.639481e-05 0.000000e+00 2.996772e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 175 + CD_Lyso_17 CB_Lyso_21 1 0.000000e+00 1.249844e-05 ; 0.390305 -1.249844e-05 0.000000e+00 6.674397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 176 + CD_Lyso_17 OG1_Lyso_21 1 0.000000e+00 2.353860e-06 ; 0.339611 -2.353860e-06 0.000000e+00 3.447412e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 177 + CD_Lyso_17 CG2_Lyso_21 1 0.000000e+00 1.215834e-05 ; 0.389409 -1.215834e-05 0.000000e+00 6.546277e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 178 CD_Lyso_17 CA_Lyso_25 1 6.174986e-03 5.782471e-05 ; 0.459106 1.648536e-01 3.438006e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 207 CD_Lyso_17 CB_Lyso_25 1 4.014614e-03 1.710267e-05 ; 0.402627 2.355937e-01 1.341157e-01 6.847500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 208 CD_Lyso_17 CG_Lyso_25 1 2.415025e-03 8.798836e-06 ; 0.392269 1.657136e-01 3.495372e-02 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 209 @@ -17383,17 +18448,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_17 CD2_Lyso_25 1 1.403937e-03 2.819394e-06 ; 0.355196 1.747750e-01 4.161207e-02 1.806125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 211 CD_Lyso_17 CE1_Lyso_25 1 2.036601e-03 6.899401e-06 ; 0.387541 1.502935e-01 2.597936e-02 2.916075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 212 CD_Lyso_17 CE2_Lyso_25 1 2.036601e-03 6.899401e-06 ; 0.387541 1.502935e-01 2.597936e-02 2.916075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 213 - CD_Lyso_17 OH_Lyso_25 1 0.000000e+00 2.506742e-06 ; 0.341397 -2.506742e-06 3.720600e-04 5.251750e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 215 CD_Lyso_17 C_Lyso_25 1 1.649495e-03 8.515554e-06 ; 0.415729 7.987840e-02 6.701485e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 216 - CD_Lyso_17 O_Lyso_25 1 0.000000e+00 1.732565e-06 ; 0.331048 -1.732565e-06 5.330950e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 217 CD_Lyso_17 N_Lyso_26 1 1.295528e-03 5.929566e-06 ; 0.407470 7.076374e-02 5.623415e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 218 CD_Lyso_17 CA_Lyso_26 1 5.326387e-03 7.213294e-05 ; 0.488221 9.832679e-02 9.557487e-03 2.613000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 219 CD_Lyso_17 O_Lyso_26 1 1.442097e-03 5.593974e-06 ; 0.396388 9.294123e-02 8.616617e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 224 CD_Lyso_17 CB_Lyso_27 1 1.818909e-02 3.034259e-04 ; 0.505483 2.725896e-01 2.733085e-01 1.779450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 227 CD_Lyso_17 CG1_Lyso_27 1 8.338280e-03 9.603467e-05 ; 0.475217 1.809943e-01 4.690227e-02 1.886925e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 228 - CD_Lyso_17 CG2_Lyso_27 1 0.000000e+00 9.059823e-06 ; 0.379979 -9.059823e-06 1.011957e-03 2.156875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 229 CD_Lyso_17 CD_Lyso_27 1 1.095099e-02 9.498827e-05 ; 0.453283 3.156287e-01 6.256471e-01 2.887975e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 230 - CD_Lyso_17 CA_Lyso_33 1 0.000000e+00 2.509840e-05 ; 0.413654 -2.509840e-05 9.903350e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 268 CD_Lyso_17 CB_Lyso_33 1 8.851798e-03 9.117481e-05 ; 0.466452 2.148464e-01 8.996940e-02 6.750000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 269 CD_Lyso_17 CG_Lyso_33 1 1.278506e-02 1.239023e-04 ; 0.461739 3.298116e-01 8.219694e-01 7.787250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 270 CD_Lyso_17 CD1_Lyso_33 1 1.943189e-03 2.791497e-06 ; 0.335908 3.381682e-01 9.653657e-01 7.495500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 271 @@ -17419,30 +18480,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_17 CG_Lyso_46 1 9.266330e-03 6.333683e-05 ; 0.435637 3.389216e-01 9.794619e-01 2.498000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 363 CD_Lyso_17 CD1_Lyso_46 1 2.224895e-03 3.645382e-06 ; 0.343351 3.394815e-01 9.900718e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 364 CD_Lyso_17 CD2_Lyso_46 1 2.224895e-03 3.645382e-06 ; 0.343351 3.394815e-01 9.900718e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 365 - CD_Lyso_17 OG1_Lyso_54 1 0.000000e+00 3.686748e-06 ; 0.352550 -3.686748e-06 9.042500e-06 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 424 CD_Lyso_17 C_Lyso_55 1 6.324862e-03 5.197855e-05 ; 0.449223 1.924057e-01 5.841960e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 434 CD_Lyso_17 N_Lyso_56 1 4.853437e-03 1.800921e-05 ; 0.393466 3.269972e-01 7.786392e-01 2.403250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 436 CD_Lyso_17 CA_Lyso_56 1 1.306611e-03 1.256186e-06 ; 0.314160 3.397649e-01 9.954869e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 437 CD_Lyso_17 C_Lyso_56 1 5.167103e-03 1.980011e-05 ; 0.395582 3.371062e-01 9.458379e-01 2.499500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 438 CD_Lyso_17 O_Lyso_56 1 3.219356e-03 7.835601e-06 ; 0.366762 3.306783e-01 8.357934e-01 2.500250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 439 - CD_Lyso_17 N_Lyso_57 1 0.000000e+00 2.764938e-06 ; 0.344197 -2.764938e-06 1.367187e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 440 - CD_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.563681e-05 ; 0.414386 -2.563681e-05 8.537600e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 441 C_Lyso_17 CG_Lyso_18 1 0.000000e+00 6.905248e-06 ; 0.371477 -6.905248e-06 9.999806e-01 9.415823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 148 - C_Lyso_17 CD1_Lyso_18 1 0.000000e+00 5.066278e-06 ; 0.362013 -5.066278e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 149 - C_Lyso_17 CD2_Lyso_18 1 0.000000e+00 5.066278e-06 ; 0.362013 -5.066278e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 150 + C_Lyso_17 CD1_Lyso_18 1 0.000000e+00 4.055049e-06 ; 0.355358 -4.055049e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 149 + C_Lyso_17 CD2_Lyso_18 1 0.000000e+00 4.055049e-06 ; 0.355358 -4.055049e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 150 C_Lyso_17 CE1_Lyso_18 1 0.000000e+00 1.633663e-06 ; 0.329430 -1.633663e-06 2.305797e-03 7.895784e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 151 C_Lyso_17 CE2_Lyso_18 1 0.000000e+00 1.633663e-06 ; 0.329430 -1.633663e-06 2.305797e-03 7.895784e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 152 + C_Lyso_17 CZ_Lyso_18 1 0.000000e+00 7.545784e-07 ; 0.308893 -7.545784e-07 0.000000e+00 6.549255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 153 C_Lyso_17 O_Lyso_18 1 0.000000e+00 3.584219e-06 ; 0.351722 -3.584219e-06 9.999657e-01 8.973623e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 156 C_Lyso_17 N_Lyso_19 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.725620e-01 9.393727e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 143 157 C_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 5.838487e-03 7.433426e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 158 + C_Lyso_17 CB_Lyso_19 1 0.000000e+00 5.243057e-06 ; 0.363049 -5.243057e-06 0.000000e+00 1.708211e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 159 + C_Lyso_17 CG_Lyso_19 1 0.000000e+00 5.401374e-06 ; 0.363950 -5.401374e-06 0.000000e+00 1.443269e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 160 + C_Lyso_17 CD_Lyso_19 1 0.000000e+00 3.215920e-06 ; 0.348558 -3.215920e-06 0.000000e+00 2.224262e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 161 + C_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.840742e-06 ; 0.344974 -2.840742e-06 0.000000e+00 1.434720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 162 + C_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.299848e-06 ; 0.323215 -1.299848e-06 0.000000e+00 1.198650e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 143 163 + C_Lyso_17 C_Lyso_19 1 0.000000e+00 1.219523e-06 ; 0.321501 -1.219523e-06 0.000000e+00 1.971105e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 164 + C_Lyso_17 O_Lyso_19 1 0.000000e+00 4.158342e-07 ; 0.293930 -4.158342e-07 0.000000e+00 1.741129e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 165 + C_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.424940e-05 ; 0.394593 -1.424940e-05 0.000000e+00 2.626220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 167 + C_Lyso_17 CB_Lyso_20 1 0.000000e+00 6.645708e-06 ; 0.370293 -6.645708e-06 0.000000e+00 1.988277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 168 C_Lyso_17 CA_Lyso_25 1 4.995057e-03 7.517171e-05 ; 0.496881 8.297865e-02 7.113442e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 207 - C_Lyso_17 CB_Lyso_25 1 0.000000e+00 9.456945e-06 ; 0.381340 -9.456945e-06 5.723750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 208 C_Lyso_17 CD1_Lyso_25 1 4.799371e-03 2.458917e-05 ; 0.415202 2.341881e-01 1.305368e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 210 C_Lyso_17 CD2_Lyso_25 1 4.799371e-03 2.458917e-05 ; 0.415202 2.341881e-01 1.305368e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 211 C_Lyso_17 CE1_Lyso_25 1 2.163953e-03 8.219715e-06 ; 0.395004 1.424226e-01 2.232806e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 212 C_Lyso_17 CE2_Lyso_25 1 2.163953e-03 8.219715e-06 ; 0.395004 1.424226e-01 2.232806e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 213 - C_Lyso_17 CZ_Lyso_25 1 0.000000e+00 3.948927e-06 ; 0.354574 -3.948927e-06 4.809500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 214 - C_Lyso_17 N_Lyso_26 1 0.000000e+00 2.068308e-06 ; 0.335971 -2.068308e-06 1.268475e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 143 218 C_Lyso_17 CA_Lyso_26 1 1.398332e-02 2.108096e-04 ; 0.497027 2.318837e-01 1.248748e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 219 C_Lyso_17 C_Lyso_26 1 7.639509e-03 4.823410e-05 ; 0.429914 3.024940e-01 4.859184e-01 1.991000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 223 C_Lyso_17 O_Lyso_26 1 1.647411e-03 1.995928e-06 ; 0.326505 3.399377e-01 9.988013e-01 2.498250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 224 @@ -17457,13 +18522,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.950522e-02 3.636555e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 148 O_Lyso_17 CD1_Lyso_18 1 0.000000e+00 2.261509e-06 ; 0.338480 -2.261509e-06 4.420505e-03 1.950751e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 149 O_Lyso_17 CD2_Lyso_18 1 0.000000e+00 2.261509e-06 ; 0.338480 -2.261509e-06 4.420505e-03 1.950751e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 150 + O_Lyso_17 CE1_Lyso_18 1 0.000000e+00 6.748242e-07 ; 0.306031 -6.748242e-07 0.000000e+00 3.123356e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 151 + O_Lyso_17 CE2_Lyso_18 1 0.000000e+00 6.748242e-07 ; 0.306031 -6.748242e-07 0.000000e+00 3.123356e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 152 + O_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.832087e-07 ; 0.291935 -3.832087e-07 0.000000e+00 8.526920e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 153 O_Lyso_17 C_Lyso_18 1 0.000000e+00 1.513716e-05 ; 0.396586 -1.513716e-05 9.997118e-01 9.767663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 155 O_Lyso_17 O_Lyso_18 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.976326e-01 8.511138e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 156 O_Lyso_17 N_Lyso_19 1 0.000000e+00 1.372056e-06 ; 0.324674 -1.372056e-06 1.821895e-03 5.821257e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 144 157 - O_Lyso_17 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 165 - O_Lyso_17 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 170 - O_Lyso_17 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 171 - O_Lyso_17 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 173 + O_Lyso_17 CA_Lyso_19 1 0.000000e+00 4.711177e-06 ; 0.359827 -4.711177e-06 0.000000e+00 4.457230e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 144 158 + O_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.183325e-06 ; 0.337489 -2.183325e-06 0.000000e+00 1.858392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 159 + O_Lyso_17 CG_Lyso_19 1 0.000000e+00 3.601636e-06 ; 0.351864 -3.601636e-06 0.000000e+00 1.755580e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 160 + O_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.929664e-06 ; 0.334034 -1.929664e-06 0.000000e+00 5.582762e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 161 + O_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.671534e-06 ; 0.343213 -2.671534e-06 0.000000e+00 4.024641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 162 + O_Lyso_17 NZ_Lyso_19 1 0.000000e+00 3.012876e-06 ; 0.346669 -3.012876e-06 0.000000e+00 2.716108e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 144 163 + O_Lyso_17 C_Lyso_19 1 0.000000e+00 3.941864e-07 ; 0.292623 -3.941864e-07 0.000000e+00 1.456422e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 164 + O_Lyso_17 O_Lyso_19 1 0.000000e+00 6.062660e-06 ; 0.367470 -6.062660e-06 0.000000e+00 6.200908e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 165 + O_Lyso_17 N_Lyso_20 1 0.000000e+00 5.400406e-07 ; 0.300402 -5.400406e-07 0.000000e+00 3.269290e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 144 166 + O_Lyso_17 CA_Lyso_20 1 0.000000e+00 4.983874e-06 ; 0.361519 -4.983874e-06 0.000000e+00 5.329482e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 144 167 + O_Lyso_17 CB_Lyso_20 1 0.000000e+00 2.261284e-06 ; 0.338477 -2.261284e-06 0.000000e+00 3.198007e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 168 + O_Lyso_17 CG_Lyso_20 1 0.000000e+00 9.180504e-07 ; 0.313983 -9.180504e-07 0.000000e+00 2.962610e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 169 + O_Lyso_17 OD1_Lyso_20 1 0.000000e+00 5.064501e-06 ; 0.362002 -5.064501e-06 0.000000e+00 1.172428e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 144 170 + O_Lyso_17 OD2_Lyso_20 1 0.000000e+00 5.064501e-06 ; 0.362002 -5.064501e-06 0.000000e+00 1.172428e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 144 171 + O_Lyso_17 O_Lyso_20 1 0.000000e+00 3.190991e-06 ; 0.348332 -3.190991e-06 0.000000e+00 2.185345e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 173 O_Lyso_17 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 180 O_Lyso_17 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 186 O_Lyso_17 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 187 @@ -17472,7 +18551,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 205 O_Lyso_17 CE1_Lyso_25 1 6.537897e-04 1.222810e-06 ; 0.351011 8.738909e-02 7.743507e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 212 O_Lyso_17 CE2_Lyso_25 1 6.537897e-04 1.222810e-06 ; 0.351011 8.738909e-02 7.743507e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 213 - O_Lyso_17 CZ_Lyso_25 1 0.000000e+00 1.857382e-06 ; 0.332973 -1.857382e-06 4.150000e-07 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 214 O_Lyso_17 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 217 O_Lyso_17 O_Lyso_26 1 8.181103e-03 5.299213e-05 ; 0.431751 3.157565e-01 6.271884e-01 4.868750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 224 O_Lyso_17 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 232 @@ -17513,7 +18591,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 427 O_Lyso_17 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 432 O_Lyso_17 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 435 - O_Lyso_17 O_Lyso_56 1 0.000000e+00 3.276781e-06 ; 0.349103 -3.276781e-06 7.879250e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 439 + O_Lyso_17 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 439 O_Lyso_17 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 446 O_Lyso_17 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 454 O_Lyso_17 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 461 @@ -17657,11 +18735,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 1284 N_Lyso_18 CD1_Lyso_18 1 0.000000e+00 1.673889e-06 ; 0.330099 -1.673889e-06 9.999887e-01 8.217717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 149 N_Lyso_18 CD2_Lyso_18 1 0.000000e+00 1.673889e-06 ; 0.330099 -1.673889e-06 9.999887e-01 8.217717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 150 - N_Lyso_18 CE1_Lyso_18 1 0.000000e+00 1.775345e-06 ; 0.331721 -1.775345e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 151 - N_Lyso_18 CE2_Lyso_18 1 0.000000e+00 1.775345e-06 ; 0.331721 -1.775345e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 152 - N_Lyso_18 CZ_Lyso_18 1 0.000000e+00 2.075789e-06 ; 0.336072 -2.075789e-06 3.402500e-06 1.934052e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 153 + N_Lyso_18 CE1_Lyso_18 1 0.000000e+00 1.337214e-06 ; 0.323979 -1.337214e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 151 + N_Lyso_18 CE2_Lyso_18 1 0.000000e+00 1.337214e-06 ; 0.323979 -1.337214e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 152 + N_Lyso_18 CZ_Lyso_18 1 0.000000e+00 6.815142e-07 ; 0.306283 -6.815142e-07 3.402500e-06 1.934052e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 153 N_Lyso_18 CA_Lyso_19 1 0.000000e+00 2.184842e-05 ; 0.408901 -2.184842e-05 9.999766e-01 9.999019e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 158 - N_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.538918e-06 ; 0.351349 -3.538918e-06 3.835925e-04 1.064705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 160 + N_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.077365e-06 ; 0.347281 -3.077365e-06 0.000000e+00 2.138587e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 159 + N_Lyso_18 CG_Lyso_19 1 0.000000e+00 2.795311e-06 ; 0.344511 -2.795311e-06 3.835925e-04 1.064705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 160 + N_Lyso_18 CD_Lyso_19 1 0.000000e+00 4.395403e-06 ; 0.357753 -4.395403e-06 0.000000e+00 5.183437e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 161 + N_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.917284e-06 ; 0.354336 -3.917284e-06 0.000000e+00 2.213417e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 162 + N_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.603605e-06 ; 0.328921 -1.603605e-06 0.000000e+00 2.187132e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 145 163 + N_Lyso_18 C_Lyso_19 1 0.000000e+00 8.801639e-07 ; 0.312882 -8.801639e-07 0.000000e+00 4.492925e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 164 + N_Lyso_18 O_Lyso_19 1 0.000000e+00 2.351564e-07 ; 0.280294 -2.351564e-07 0.000000e+00 1.972774e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 145 165 + N_Lyso_18 N_Lyso_20 1 0.000000e+00 9.973845e-07 ; 0.316159 -9.973845e-07 0.000000e+00 3.588877e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 145 166 + N_Lyso_18 CA_Lyso_20 1 0.000000e+00 8.088751e-06 ; 0.376406 -8.088751e-06 0.000000e+00 2.245632e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 167 N_Lyso_18 CA_Lyso_25 1 1.189959e-02 1.278747e-04 ; 0.469759 2.768342e-01 2.965686e-01 1.621000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 207 N_Lyso_18 CD1_Lyso_25 1 3.562097e-03 1.359272e-05 ; 0.395306 2.333701e-01 1.284982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 210 N_Lyso_18 CD2_Lyso_25 1 3.562097e-03 1.359272e-05 ; 0.395306 2.333701e-01 1.284982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 211 @@ -17674,13 +18760,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_18 CG2_Lyso_26 1 1.925476e-03 1.183755e-05 ; 0.428010 7.829871e-02 6.500842e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 222 N_Lyso_18 C_Lyso_26 1 3.167347e-03 7.378680e-06 ; 0.364094 3.399011e-01 9.980987e-01 2.499000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 223 N_Lyso_18 O_Lyso_26 1 3.799669e-04 1.061580e-07 ; 0.255683 3.400000e-01 1.000000e+00 2.501500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 145 224 - N_Lyso_18 N_Lyso_27 1 0.000000e+00 9.608343e-07 ; 0.315177 -9.608343e-07 7.602375e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 145 225 N_Lyso_18 CA_Lyso_27 1 1.204975e-02 1.104396e-04 ; 0.457465 3.286786e-01 8.042436e-01 2.500500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 226 N_Lyso_18 CB_Lyso_27 1 1.056555e-02 1.138597e-04 ; 0.469980 2.451063e-01 1.610558e-01 1.068000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 227 N_Lyso_18 CG1_Lyso_27 1 3.646443e-03 2.745333e-05 ; 0.442712 1.210832e-01 1.480875e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 228 N_Lyso_18 CD_Lyso_27 1 5.367542e-03 3.148366e-05 ; 0.424670 2.287735e-01 1.176206e-01 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 230 - N_Lyso_18 CD1_Lyso_33 1 0.000000e+00 5.648814e-06 ; 0.365311 -5.648814e-06 1.407500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 271 - N_Lyso_18 CD2_Lyso_33 1 0.000000e+00 5.648814e-06 ; 0.365311 -5.648814e-06 1.407500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 272 CA_Lyso_18 CE1_Lyso_18 1 0.000000e+00 2.107546e-05 ; 0.407676 -2.107546e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 151 CA_Lyso_18 CE2_Lyso_18 1 0.000000e+00 2.107546e-05 ; 0.407676 -2.107546e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 152 CA_Lyso_18 CZ_Lyso_18 1 0.000000e+00 1.815402e-05 ; 0.402638 -1.815402e-05 9.999433e-01 9.995743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 153 @@ -17688,13 +18771,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.003191e-05 ; 0.419887 -3.003191e-05 9.759274e-01 8.586322e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 160 CA_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.049014e-04 ; 0.466013 -1.049014e-04 1.861814e-01 2.834297e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 161 CA_Lyso_18 CE_Lyso_19 1 0.000000e+00 1.597075e-04 ; 0.482626 -1.597075e-04 1.348434e-02 7.058289e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 162 - CA_Lyso_18 NZ_Lyso_19 1 0.000000e+00 8.864440e-06 ; 0.379290 -8.864440e-06 7.881200e-04 2.861714e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 146 163 + CA_Lyso_18 NZ_Lyso_19 1 0.000000e+00 7.661330e-06 ; 0.374707 -7.661330e-06 7.881200e-04 2.861714e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 146 163 CA_Lyso_18 C_Lyso_19 1 0.000000e+00 1.362956e-05 ; 0.393134 -1.362956e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 164 CA_Lyso_18 O_Lyso_19 1 0.000000e+00 7.937616e-06 ; 0.375815 -7.937616e-06 9.460541e-01 7.141818e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 165 CA_Lyso_18 N_Lyso_20 1 0.000000e+00 4.529452e-05 ; 0.434514 -4.529452e-05 1.816904e-01 4.138067e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 166 CA_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.877949e-04 ; 0.519657 -3.877949e-04 1.147066e-01 3.857885e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 167 - CA_Lyso_18 CB_Lyso_20 1 0.000000e+00 5.060943e-05 ; 0.438550 -5.060943e-05 4.175000e-06 8.075265e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 168 - CA_Lyso_18 O_Lyso_24 1 0.000000e+00 6.112188e-06 ; 0.367719 -6.112188e-06 6.587250e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 205 + CA_Lyso_18 CB_Lyso_20 1 0.000000e+00 2.219279e-05 ; 0.409434 -2.219279e-05 4.175000e-06 8.075265e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 168 + CA_Lyso_18 CG_Lyso_20 1 0.000000e+00 7.702836e-06 ; 0.374876 -7.702836e-06 0.000000e+00 3.778651e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 169 + CA_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.298046e-06 ; 0.338933 -2.298046e-06 0.000000e+00 2.392648e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 146 170 + CA_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.298046e-06 ; 0.338933 -2.298046e-06 0.000000e+00 2.392648e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 146 171 + CA_Lyso_18 C_Lyso_20 1 0.000000e+00 5.542978e-06 ; 0.364736 -5.542978e-06 0.000000e+00 1.558625e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 172 + CA_Lyso_18 O_Lyso_20 1 0.000000e+00 2.248906e-06 ; 0.338323 -2.248906e-06 0.000000e+00 2.432429e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 173 + CA_Lyso_18 N_Lyso_21 1 0.000000e+00 7.714222e-06 ; 0.374922 -7.714222e-06 0.000000e+00 1.625000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 174 + CA_Lyso_18 CA_Lyso_21 1 0.000000e+00 2.123794e-05 ; 0.407937 -2.123794e-05 0.000000e+00 7.458792e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 175 + CA_Lyso_18 CB_Lyso_21 1 0.000000e+00 3.067056e-05 ; 0.420623 -3.067056e-05 0.000000e+00 1.063779e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 176 + CA_Lyso_18 OG1_Lyso_21 1 0.000000e+00 6.795110e-06 ; 0.370979 -6.795110e-06 0.000000e+00 4.824157e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 146 177 + CA_Lyso_18 CG2_Lyso_21 1 0.000000e+00 1.496810e-05 ; 0.396215 -1.496810e-05 0.000000e+00 7.643292e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 178 CA_Lyso_18 CA_Lyso_25 1 2.145528e-02 3.384771e-04 ; 0.500802 3.400000e-01 1.000000e+00 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 207 CA_Lyso_18 CB_Lyso_25 1 2.513723e-02 5.521018e-04 ; 0.529197 2.861248e-01 3.546228e-01 6.985000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 208 CA_Lyso_18 CG_Lyso_25 1 7.794826e-03 1.081267e-04 ; 0.490179 1.404817e-01 2.150954e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 209 @@ -17702,7 +18794,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 CD2_Lyso_25 1 9.984446e-03 7.447739e-05 ; 0.442028 3.346289e-01 9.018079e-01 2.524250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 211 CA_Lyso_18 CE1_Lyso_25 1 1.116133e-02 1.057930e-04 ; 0.460034 2.943845e-01 4.157118e-01 4.049000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 212 CA_Lyso_18 CE2_Lyso_25 1 1.116133e-02 1.057930e-04 ; 0.460034 2.943845e-01 4.157118e-01 4.049000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 213 - CA_Lyso_18 CZ_Lyso_25 1 0.000000e+00 1.377735e-05 ; 0.393487 -1.377735e-05 1.001595e-03 1.105725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 214 CA_Lyso_18 C_Lyso_25 1 1.483497e-02 2.266652e-04 ; 0.498138 2.427329e-01 1.538657e-01 9.250000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 216 CA_Lyso_18 N_Lyso_26 1 8.706986e-03 5.574598e-05 ; 0.430914 3.399869e-01 9.997472e-01 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 218 CA_Lyso_18 CA_Lyso_26 1 1.558040e-02 1.784919e-04 ; 0.474796 3.399999e-01 9.999977e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 219 @@ -17713,22 +18804,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 O_Lyso_26 1 2.160347e-03 3.431690e-06 ; 0.341584 3.400000e-01 1.000000e+00 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 224 CA_Lyso_18 CA_Lyso_27 1 3.629109e-02 9.818236e-04 ; 0.547905 3.353564e-01 9.145216e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 226 CA_Lyso_18 CB_Lyso_27 1 2.671308e-02 9.101458e-04 ; 0.569374 1.960094e-01 6.261450e-02 2.520250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 227 - CA_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.204212e-05 ; 0.422160 -3.204212e-05 1.374752e-03 4.462750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 228 CA_Lyso_18 CD_Lyso_27 1 1.076040e-02 2.180419e-04 ; 0.522138 1.327569e-01 1.853853e-02 1.401350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 230 - CA_Lyso_18 CD1_Lyso_39 1 0.000000e+00 2.406552e-05 ; 0.412208 -2.406552e-05 1.316482e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 314 - CA_Lyso_18 CD2_Lyso_39 1 0.000000e+00 2.406552e-05 ; 0.412208 -2.406552e-05 1.316482e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 315 CB_Lyso_18 CZ_Lyso_18 1 0.000000e+00 7.074303e-06 ; 0.372226 -7.074303e-06 9.999984e-01 9.999984e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 153 CB_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.528594e-05 ; 0.396909 -1.528594e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 158 CB_Lyso_18 CB_Lyso_19 1 0.000000e+00 2.287150e-05 ; 0.410464 -2.287150e-05 9.552475e-01 5.214128e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 159 CB_Lyso_18 CG_Lyso_19 1 0.000000e+00 1.123405e-04 ; 0.468682 -1.123405e-04 8.812956e-02 1.455205e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 160 - CB_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.550049e-05 ; 0.397370 -1.550049e-05 9.960250e-05 2.599255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 161 + CB_Lyso_18 CD_Lyso_19 1 0.000000e+00 9.195553e-06 ; 0.380450 -9.195553e-06 9.960250e-05 2.599255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 161 + CB_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.493254e-06 ; 0.374015 -7.493254e-06 0.000000e+00 1.318628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 162 + CB_Lyso_18 NZ_Lyso_19 1 0.000000e+00 4.104533e-06 ; 0.355718 -4.104533e-06 0.000000e+00 8.455047e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 147 163 CB_Lyso_18 C_Lyso_19 1 0.000000e+00 3.653993e-06 ; 0.352288 -3.653993e-06 9.984503e-01 5.581296e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 164 CB_Lyso_18 O_Lyso_19 1 0.000000e+00 3.537849e-06 ; 0.351341 -3.537849e-06 8.359263e-01 2.276399e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 165 CB_Lyso_18 N_Lyso_20 1 0.000000e+00 3.638456e-05 ; 0.426655 -3.638456e-05 1.815412e-02 8.908069e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 166 CB_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.610312e-04 ; 0.482958 -1.610312e-04 5.731400e-02 1.198614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 167 - CB_Lyso_18 CD1_Lyso_25 1 0.000000e+00 9.601914e-06 ; 0.381824 -9.601914e-06 4.927750e-05 8.155750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 210 - CB_Lyso_18 CD2_Lyso_25 1 0.000000e+00 9.601914e-06 ; 0.381824 -9.601914e-06 4.927750e-05 8.155750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 211 - CB_Lyso_18 N_Lyso_26 1 0.000000e+00 5.166219e-06 ; 0.362603 -5.166219e-06 1.015900e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 218 + CB_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.202550e-05 ; 0.389053 -1.202550e-05 0.000000e+00 5.108414e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 168 + CB_Lyso_18 CG_Lyso_20 1 0.000000e+00 4.722574e-06 ; 0.359900 -4.722574e-06 0.000000e+00 3.454517e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 169 + CB_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.182512e-06 ; 0.337479 -2.182512e-06 0.000000e+00 2.480595e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 170 + CB_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.182512e-06 ; 0.337479 -2.182512e-06 0.000000e+00 2.480595e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 171 + CB_Lyso_18 C_Lyso_20 1 0.000000e+00 3.198042e-06 ; 0.348396 -3.198042e-06 0.000000e+00 1.980202e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 172 + CB_Lyso_18 O_Lyso_20 1 0.000000e+00 2.194846e-06 ; 0.337637 -2.194846e-06 0.000000e+00 2.993965e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 173 + CB_Lyso_18 N_Lyso_21 1 0.000000e+00 3.871655e-06 ; 0.353990 -3.871655e-06 0.000000e+00 2.040775e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 174 + CB_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.300130e-05 ; 0.391591 -1.300130e-05 0.000000e+00 9.922930e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 175 + CB_Lyso_18 CB_Lyso_21 1 0.000000e+00 2.308746e-05 ; 0.410785 -2.308746e-05 0.000000e+00 1.079751e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 176 + CB_Lyso_18 OG1_Lyso_21 1 0.000000e+00 3.332773e-06 ; 0.349597 -3.332773e-06 0.000000e+00 5.239802e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 147 177 + CB_Lyso_18 CG2_Lyso_21 1 0.000000e+00 1.699143e-05 ; 0.400423 -1.699143e-05 0.000000e+00 8.336360e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 147 178 + CB_Lyso_18 CG_Lyso_22 1 0.000000e+00 1.752990e-05 ; 0.401466 -1.752990e-05 0.000000e+00 3.495077e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 184 + CB_Lyso_18 CD_Lyso_22 1 0.000000e+00 6.924807e-06 ; 0.371564 -6.924807e-06 0.000000e+00 2.652642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 185 + CB_Lyso_18 OE1_Lyso_22 1 0.000000e+00 1.686519e-06 ; 0.330306 -1.686519e-06 0.000000e+00 1.795460e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 186 + CB_Lyso_18 OE2_Lyso_22 1 0.000000e+00 1.686519e-06 ; 0.330306 -1.686519e-06 0.000000e+00 1.795460e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 187 CB_Lyso_18 CA_Lyso_26 1 2.498697e-02 4.646713e-04 ; 0.514721 3.359087e-01 9.242923e-01 6.706750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 219 CB_Lyso_18 CB_Lyso_26 1 2.053996e-02 3.177693e-04 ; 0.499174 3.319153e-01 8.559269e-01 1.328550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 220 CB_Lyso_18 OG1_Lyso_26 1 5.206187e-03 2.280327e-05 ; 0.404495 2.971546e-01 4.384724e-01 2.963750e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 147 221 @@ -17736,19 +18838,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_18 C_Lyso_26 1 1.183210e-02 1.092723e-04 ; 0.458045 3.202976e-01 6.844588e-01 2.266000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 223 CB_Lyso_18 O_Lyso_26 1 4.308877e-03 1.369346e-05 ; 0.383435 3.389651e-01 9.802831e-01 2.497250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 224 CB_Lyso_18 CA_Lyso_27 1 2.555787e-02 5.583139e-04 ; 0.528720 2.924898e-01 4.008288e-01 4.359750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 226 - CB_Lyso_18 CB_Lyso_27 1 0.000000e+00 4.809045e-05 ; 0.436688 -4.809045e-05 5.068750e-05 3.088500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 227 - CB_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.239830e-05 ; 0.422549 -3.239830e-05 1.090000e-06 2.818500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 228 - CB_Lyso_18 CD_Lyso_27 1 0.000000e+00 1.695731e-05 ; 0.400356 -1.695731e-05 6.568500e-05 1.784975e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 147 230 CG_Lyso_18 OH_Lyso_18 1 0.000000e+00 1.332955e-06 ; 0.323893 -1.332955e-06 9.999937e-01 1.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 154 CG_Lyso_18 O_Lyso_18 1 0.000000e+00 3.288372e-06 ; 0.349206 -3.288372e-06 1.000000e+00 7.054708e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 156 CG_Lyso_18 N_Lyso_19 1 0.000000e+00 1.390889e-06 ; 0.325043 -1.390889e-06 1.000000e+00 8.488472e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 157 CG_Lyso_18 CA_Lyso_19 1 0.000000e+00 6.664231e-06 ; 0.370379 -6.664231e-06 9.999951e-01 5.029117e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 158 - CG_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.877887e-06 ; 0.366523 -5.877887e-06 2.183600e-04 4.943348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 159 + CG_Lyso_18 CB_Lyso_19 1 0.000000e+00 4.051161e-06 ; 0.355330 -4.051161e-06 2.183600e-04 4.943348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 159 + CG_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.927800e-06 ; 0.354415 -3.927800e-06 0.000000e+00 3.010913e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 160 + CG_Lyso_18 CD_Lyso_19 1 0.000000e+00 7.490847e-06 ; 0.374005 -7.490847e-06 0.000000e+00 4.759927e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 161 + CG_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.022067e-06 ; 0.371996 -7.022067e-06 0.000000e+00 2.932980e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 162 + CG_Lyso_18 NZ_Lyso_19 1 0.000000e+00 2.747147e-06 ; 0.344012 -2.747147e-06 0.000000e+00 2.101292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 148 163 CG_Lyso_18 C_Lyso_19 1 1.829779e-03 7.924257e-06 ; 0.403732 1.056279e-01 9.551484e-01 1.251242e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 148 164 CG_Lyso_18 O_Lyso_19 1 1.009446e-03 3.005435e-06 ; 0.379289 8.476146e-02 5.465136e-01 1.069675e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 165 CG_Lyso_18 N_Lyso_20 1 1.536608e-03 7.219998e-06 ; 0.409257 8.175773e-02 2.954086e-02 6.125987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 166 CG_Lyso_18 CA_Lyso_20 1 5.444851e-03 7.092272e-05 ; 0.485065 1.045025e-01 1.363912e-01 1.825837e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 167 CG_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.641224e-06 ; 0.329557 -1.641224e-06 3.443737e-03 9.476112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 168 + CG_Lyso_18 CG_Lyso_20 1 0.000000e+00 8.085672e-07 ; 0.310677 -8.085672e-07 0.000000e+00 6.364937e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 148 169 + CG_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.331083e-07 ; 0.288546 -3.331083e-07 0.000000e+00 7.096730e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 148 170 + CG_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.331083e-07 ; 0.288546 -3.331083e-07 0.000000e+00 7.096730e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 148 171 + CG_Lyso_18 O_Lyso_20 1 0.000000e+00 9.622933e-07 ; 0.315217 -9.622933e-07 0.000000e+00 4.204290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 173 + CG_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.428904e-05 ; 0.394685 -1.428904e-05 0.000000e+00 2.678927e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 176 + CG_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.150489e-06 ; 0.319944 -1.150489e-06 0.000000e+00 1.513035e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 177 + CG_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.234888e-06 ; 0.363002 -5.234888e-06 0.000000e+00 2.914115e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 148 178 CG_Lyso_18 CA_Lyso_26 1 1.056250e-02 8.208872e-05 ; 0.445061 3.397738e-01 9.956564e-01 4.997750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 219 CG_Lyso_18 CB_Lyso_26 1 6.030428e-03 2.674751e-05 ; 0.405343 3.399013e-01 9.981028e-01 4.998000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 220 CG_Lyso_18 OG1_Lyso_26 1 1.142559e-03 1.027683e-06 ; 0.310692 3.175689e-01 6.494475e-01 2.474000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 221 @@ -17757,21 +18867,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_18 O_Lyso_26 1 1.786624e-03 2.350286e-06 ; 0.331015 3.395357e-01 9.911056e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 224 CG_Lyso_18 N_Lyso_27 1 3.481804e-03 1.749768e-05 ; 0.413869 1.732082e-01 4.037619e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 225 CG_Lyso_18 CA_Lyso_27 1 1.328199e-02 1.310680e-04 ; 0.463133 3.364883e-01 9.346584e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 226 - CG_Lyso_18 CD_Lyso_27 1 0.000000e+00 5.841441e-06 ; 0.366334 -5.841441e-06 3.076725e-04 6.509750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 148 230 CD1_Lyso_18 C_Lyso_18 1 0.000000e+00 2.288028e-06 ; 0.338809 -2.288028e-06 1.000000e+00 9.007499e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 155 CD1_Lyso_18 O_Lyso_18 1 0.000000e+00 1.001977e-05 ; 0.383182 -1.001977e-05 8.720631e-01 2.929000e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 156 CD1_Lyso_18 N_Lyso_19 1 0.000000e+00 1.774940e-06 ; 0.331715 -1.774940e-06 9.998507e-01 3.970745e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 157 CD1_Lyso_18 CA_Lyso_19 1 0.000000e+00 3.634536e-06 ; 0.352131 -3.634536e-06 1.000000e+00 3.166443e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 158 - CD1_Lyso_18 CB_Lyso_19 1 0.000000e+00 6.970629e-05 ; 0.450408 -6.970629e-05 6.251815e-02 5.369639e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 159 + CD1_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.324653e-06 ; 0.363517 -5.324653e-06 0.000000e+00 5.119078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 159 + CD1_Lyso_18 CG_Lyso_19 1 0.000000e+00 6.345388e-06 ; 0.368868 -6.345388e-06 0.000000e+00 3.116914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 160 + CD1_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.824954e-06 ; 0.353633 -3.824954e-06 0.000000e+00 1.110626e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 161 + CD1_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.020140e-06 ; 0.355102 -4.020140e-06 0.000000e+00 7.109750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 162 + CD1_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.038900e-06 ; 0.346918 -3.038900e-06 0.000000e+00 4.381752e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 149 163 CD1_Lyso_18 C_Lyso_19 1 5.760148e-04 7.408316e-07 ; 0.329772 1.119664e-01 9.991385e-01 1.158578e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 164 CD1_Lyso_18 O_Lyso_19 1 3.169278e-04 2.182089e-07 ; 0.297157 1.150769e-01 9.874658e-01 1.078519e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 165 CD1_Lyso_18 N_Lyso_20 1 1.685355e-03 3.720082e-06 ; 0.360836 1.908844e-01 7.847000e-01 1.992910e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 166 CD1_Lyso_18 CA_Lyso_20 1 2.811627e-03 1.318640e-05 ; 0.409130 1.498750e-01 9.447415e-01 5.282161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 167 CD1_Lyso_18 CB_Lyso_20 1 2.974896e-03 1.626766e-05 ; 0.419735 1.360061e-01 2.876111e-01 2.099937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 168 - CD1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.251226e-05 ; 0.390341 -1.251226e-05 1.002455e-02 1.985918e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 169 - CD1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 170 - CD1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 171 - CD1_Lyso_18 C_Lyso_20 1 0.000000e+00 3.797450e-06 ; 0.353420 -3.797450e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 172 + CD1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.694269e-06 ; 0.330432 -1.694269e-06 0.000000e+00 1.893373e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 169 + CD1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 170 + CD1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 171 + CD1_Lyso_18 C_Lyso_20 1 0.000000e+00 2.892270e-06 ; 0.345491 -2.892270e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 172 + CD1_Lyso_18 O_Lyso_20 1 0.000000e+00 1.396149e-06 ; 0.325145 -1.396149e-06 0.000000e+00 6.925625e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 173 + CD1_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.378700e-05 ; 0.393510 -1.378700e-05 0.000000e+00 2.082895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 175 + CD1_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.500541e-05 ; 0.396297 -1.500541e-05 0.000000e+00 3.836310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 176 + CD1_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.205602e-06 ; 0.321194 -1.205602e-06 0.000000e+00 2.074807e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 149 177 + CD1_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.574238e-06 ; 0.364907 -5.574238e-06 0.000000e+00 4.661500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 149 178 + CD1_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.603099e-06 ; 0.370094 -6.603099e-06 0.000000e+00 1.902667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 184 + CD1_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.762734e-06 ; 0.344174 -2.762734e-06 0.000000e+00 2.178372e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 185 + CD1_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 186 + CD1_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 187 CD1_Lyso_18 N_Lyso_26 1 3.054780e-03 1.593594e-05 ; 0.416453 1.463936e-01 2.410111e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 218 CD1_Lyso_18 CA_Lyso_26 1 6.265179e-03 2.886514e-05 ; 0.407918 3.399643e-01 9.993131e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 219 CD1_Lyso_18 CB_Lyso_26 1 3.936762e-03 1.140140e-05 ; 0.377546 3.398289e-01 9.967121e-01 1.756650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 220 @@ -17787,23 +18909,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_18 C_Lyso_27 1 5.313100e-03 2.090393e-05 ; 0.397326 3.376045e-01 9.549500e-01 2.497500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 231 CD1_Lyso_18 N_Lyso_28 1 4.983632e-03 2.128496e-05 ; 0.402798 2.917152e-01 3.948982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 233 CD1_Lyso_18 CA_Lyso_28 1 5.508098e-03 5.884810e-05 ; 0.469305 1.288875e-01 1.720833e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 234 - CD1_Lyso_18 C_Lyso_28 1 0.000000e+00 3.250420e-06 ; 0.348868 -3.250420e-06 2.791725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 235 CD1_Lyso_18 O_Lyso_28 1 1.625020e-03 5.814931e-06 ; 0.391094 1.135306e-01 1.280564e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 236 - CD1_Lyso_18 CA_Lyso_30 1 0.000000e+00 7.289363e-06 ; 0.373156 -7.289363e-06 5.370850e-04 1.329000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 246 CD2_Lyso_18 C_Lyso_18 1 0.000000e+00 2.288028e-06 ; 0.338809 -2.288028e-06 1.000000e+00 9.007499e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 155 CD2_Lyso_18 O_Lyso_18 1 0.000000e+00 1.001977e-05 ; 0.383182 -1.001977e-05 8.720631e-01 2.929000e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 156 CD2_Lyso_18 N_Lyso_19 1 0.000000e+00 1.774940e-06 ; 0.331715 -1.774940e-06 9.998507e-01 3.970745e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 157 CD2_Lyso_18 CA_Lyso_19 1 0.000000e+00 3.634536e-06 ; 0.352131 -3.634536e-06 1.000000e+00 3.166443e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 158 - CD2_Lyso_18 CB_Lyso_19 1 0.000000e+00 6.970629e-05 ; 0.450408 -6.970629e-05 6.251815e-02 5.369639e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 159 + CD2_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.324653e-06 ; 0.363517 -5.324653e-06 0.000000e+00 5.119078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 159 + CD2_Lyso_18 CG_Lyso_19 1 0.000000e+00 6.345388e-06 ; 0.368868 -6.345388e-06 0.000000e+00 3.116914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 160 + CD2_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.824954e-06 ; 0.353633 -3.824954e-06 0.000000e+00 1.110626e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 161 + CD2_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.020140e-06 ; 0.355102 -4.020140e-06 0.000000e+00 7.109750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 162 + CD2_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.038900e-06 ; 0.346918 -3.038900e-06 0.000000e+00 4.381752e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 150 163 CD2_Lyso_18 C_Lyso_19 1 5.760148e-04 7.408316e-07 ; 0.329772 1.119664e-01 9.991385e-01 1.158578e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 164 CD2_Lyso_18 O_Lyso_19 1 3.169278e-04 2.182089e-07 ; 0.297157 1.150769e-01 9.874658e-01 1.078519e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 165 CD2_Lyso_18 N_Lyso_20 1 1.685355e-03 3.720082e-06 ; 0.360836 1.908844e-01 7.847000e-01 1.992910e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 166 CD2_Lyso_18 CA_Lyso_20 1 2.811627e-03 1.318640e-05 ; 0.409130 1.498750e-01 9.447415e-01 5.282161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 167 CD2_Lyso_18 CB_Lyso_20 1 2.974896e-03 1.626766e-05 ; 0.419735 1.360061e-01 2.876111e-01 2.099937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 168 - CD2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.251226e-05 ; 0.390341 -1.251226e-05 1.002455e-02 1.985918e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 169 - CD2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 170 - CD2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 171 - CD2_Lyso_18 C_Lyso_20 1 0.000000e+00 3.797450e-06 ; 0.353420 -3.797450e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 172 + CD2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.694269e-06 ; 0.330432 -1.694269e-06 0.000000e+00 1.893373e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 169 + CD2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 170 + CD2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 171 + CD2_Lyso_18 C_Lyso_20 1 0.000000e+00 2.892270e-06 ; 0.345491 -2.892270e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 172 + CD2_Lyso_18 O_Lyso_20 1 0.000000e+00 1.396149e-06 ; 0.325145 -1.396149e-06 0.000000e+00 6.925625e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 173 + CD2_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.378700e-05 ; 0.393510 -1.378700e-05 0.000000e+00 2.082895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 175 + CD2_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.500541e-05 ; 0.396297 -1.500541e-05 0.000000e+00 3.836310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 176 + CD2_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.205602e-06 ; 0.321194 -1.205602e-06 0.000000e+00 2.074807e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 150 177 + CD2_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.574238e-06 ; 0.364907 -5.574238e-06 0.000000e+00 4.661500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 150 178 + CD2_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.603099e-06 ; 0.370094 -6.603099e-06 0.000000e+00 1.902667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 184 + CD2_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.762734e-06 ; 0.344174 -2.762734e-06 0.000000e+00 2.178372e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 185 + CD2_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 186 + CD2_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 187 CD2_Lyso_18 N_Lyso_26 1 3.054780e-03 1.593594e-05 ; 0.416453 1.463936e-01 2.410111e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 218 CD2_Lyso_18 CA_Lyso_26 1 6.265179e-03 2.886514e-05 ; 0.407918 3.399643e-01 9.993131e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 219 CD2_Lyso_18 CB_Lyso_26 1 3.936762e-03 1.140140e-05 ; 0.377546 3.398289e-01 9.967121e-01 1.756650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 220 @@ -17819,23 +18952,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_18 C_Lyso_27 1 5.313100e-03 2.090393e-05 ; 0.397326 3.376045e-01 9.549500e-01 2.497500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 231 CD2_Lyso_18 N_Lyso_28 1 4.983632e-03 2.128496e-05 ; 0.402798 2.917152e-01 3.948982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 233 CD2_Lyso_18 CA_Lyso_28 1 5.508098e-03 5.884810e-05 ; 0.469305 1.288875e-01 1.720833e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 234 - CD2_Lyso_18 C_Lyso_28 1 0.000000e+00 3.250420e-06 ; 0.348868 -3.250420e-06 2.791725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 235 CD2_Lyso_18 O_Lyso_28 1 1.625020e-03 5.814931e-06 ; 0.391094 1.135306e-01 1.280564e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 236 - CD2_Lyso_18 CA_Lyso_30 1 0.000000e+00 7.289363e-06 ; 0.373156 -7.289363e-06 5.370850e-04 1.329000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 246 CE1_Lyso_18 C_Lyso_18 1 1.326368e-03 6.237365e-06 ; 0.409314 7.051263e-02 9.312012e-01 2.397571e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 155 CE1_Lyso_18 O_Lyso_18 1 0.000000e+00 3.159857e-06 ; 0.348048 -3.159857e-06 6.676662e-02 7.454621e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 156 CE1_Lyso_18 N_Lyso_19 1 1.273400e-03 5.005231e-06 ; 0.397262 8.099270e-02 4.783089e-01 1.006595e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 157 CE1_Lyso_18 CA_Lyso_19 1 3.315327e-03 2.637482e-05 ; 0.446797 1.041845e-01 9.438059e-01 1.271205e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 158 + CE1_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.497285e-06 ; 0.351003 -3.497285e-06 0.000000e+00 1.903547e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 159 + CE1_Lyso_18 CG_Lyso_19 1 0.000000e+00 5.609716e-06 ; 0.365100 -5.609716e-06 0.000000e+00 1.583636e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 160 + CE1_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.891691e-06 ; 0.354143 -3.891691e-06 0.000000e+00 8.023647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 161 + CE1_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.296425e-06 ; 0.357075 -4.296425e-06 0.000000e+00 7.781150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 162 + CE1_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.052291e-06 ; 0.347045 -3.052291e-06 0.000000e+00 4.532077e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 151 163 CE1_Lyso_18 C_Lyso_19 1 1.653635e-03 4.653606e-06 ; 0.375744 1.469027e-01 9.375361e-01 5.550428e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 164 CE1_Lyso_18 O_Lyso_19 1 6.969125e-04 1.028821e-06 ; 0.337438 1.180203e-01 7.848508e-01 8.100180e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 165 CE1_Lyso_18 N_Lyso_20 1 2.135397e-03 5.372700e-06 ; 0.368796 2.121801e-01 5.456425e-01 9.198670e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 166 CE1_Lyso_18 CA_Lyso_20 1 2.269274e-03 8.338817e-06 ; 0.392828 1.543866e-01 9.433275e-01 4.835686e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 167 CE1_Lyso_18 CB_Lyso_20 1 2.055233e-03 6.316484e-06 ; 0.381302 1.671809e-01 5.303482e-01 2.125372e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 168 CE1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.912531e-06 ; 0.333785 -1.912531e-06 3.758936e-02 2.376470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 169 - CE1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 170 - CE1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 171 - CE1_Lyso_18 C_Lyso_20 1 0.000000e+00 3.060628e-06 ; 0.347124 -3.060628e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 172 - CE1_Lyso_18 N_Lyso_26 1 0.000000e+00 1.595035e-06 ; 0.328774 -1.595035e-06 9.884050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 218 + CE1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 170 + CE1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 171 + CE1_Lyso_18 C_Lyso_20 1 0.000000e+00 2.953927e-06 ; 0.346099 -2.953927e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 172 + CE1_Lyso_18 O_Lyso_20 1 0.000000e+00 2.132214e-06 ; 0.336824 -2.132214e-06 0.000000e+00 6.658100e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 173 + CE1_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.505970e-05 ; 0.396416 -1.505970e-05 0.000000e+00 3.942142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 175 + CE1_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.580894e-06 ; 0.364943 -5.580894e-06 0.000000e+00 7.355400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 176 + CE1_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.293611e-06 ; 0.323085 -1.293611e-06 0.000000e+00 3.435260e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 151 177 + CE1_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.899753e-06 ; 0.366637 -5.899753e-06 0.000000e+00 8.829065e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 151 178 + CE1_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.840280e-06 ; 0.371184 -6.840280e-06 0.000000e+00 2.430865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 184 + CE1_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.827281e-06 ; 0.344837 -2.827281e-06 0.000000e+00 2.562775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 185 + CE1_Lyso_18 OE1_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 186 + CE1_Lyso_18 OE2_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 187 CE1_Lyso_18 CA_Lyso_26 1 5.349258e-03 2.104165e-05 ; 0.397311 3.399752e-01 9.995224e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 219 CE1_Lyso_18 CB_Lyso_26 1 2.142186e-03 3.374241e-06 ; 0.341104 3.399996e-01 9.999924e-01 1.742800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 220 CE1_Lyso_18 OG1_Lyso_26 1 5.207487e-04 2.063827e-07 ; 0.271024 3.284906e-01 8.013395e-01 1.002175e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 151 221 @@ -17853,27 +18997,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_18 CA_Lyso_28 1 8.602013e-03 5.530179e-05 ; 0.431211 3.345038e-01 8.996385e-01 1.725000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 234 CE1_Lyso_18 C_Lyso_28 1 5.490723e-03 2.275705e-05 ; 0.400788 3.311945e-01 8.441365e-01 1.415000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 235 CE1_Lyso_18 O_Lyso_28 1 1.809391e-03 2.451015e-06 ; 0.332636 3.339327e-01 8.898066e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 236 - CE1_Lyso_18 N_Lyso_29 1 0.000000e+00 1.565837e-06 ; 0.328268 -1.565837e-06 1.121872e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 237 CE1_Lyso_18 CA_Lyso_29 1 1.413103e-02 1.828703e-04 ; 0.484538 2.729885e-01 2.754147e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 238 - CE1_Lyso_18 O_Lyso_29 1 0.000000e+00 1.148836e-06 ; 0.319905 -1.148836e-06 1.128775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 244 CE1_Lyso_18 N_Lyso_30 1 4.451461e-03 1.705342e-05 ; 0.395565 2.904917e-01 3.857094e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 245 CE1_Lyso_18 CA_Lyso_30 1 8.899031e-03 6.307612e-05 ; 0.438282 3.138777e-01 6.049180e-01 3.712250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 246 - CE1_Lyso_18 C_Lyso_30 1 0.000000e+00 2.858249e-06 ; 0.345150 -2.858249e-06 7.493550e-04 6.685000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 247 - CE1_Lyso_18 N_Lyso_31 1 0.000000e+00 2.637025e-06 ; 0.342841 -2.637025e-06 1.076000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 249 CE2_Lyso_18 C_Lyso_18 1 1.326368e-03 6.237365e-06 ; 0.409314 7.051263e-02 9.312012e-01 2.397571e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 155 CE2_Lyso_18 O_Lyso_18 1 0.000000e+00 3.159857e-06 ; 0.348048 -3.159857e-06 6.676662e-02 7.454621e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 156 CE2_Lyso_18 N_Lyso_19 1 1.273400e-03 5.005231e-06 ; 0.397262 8.099270e-02 4.783089e-01 1.006595e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 157 CE2_Lyso_18 CA_Lyso_19 1 3.315327e-03 2.637482e-05 ; 0.446797 1.041845e-01 9.438059e-01 1.271205e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 158 + CE2_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.497285e-06 ; 0.351003 -3.497285e-06 0.000000e+00 1.903547e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 159 + CE2_Lyso_18 CG_Lyso_19 1 0.000000e+00 5.609716e-06 ; 0.365100 -5.609716e-06 0.000000e+00 1.583636e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 160 + CE2_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.891691e-06 ; 0.354143 -3.891691e-06 0.000000e+00 8.023647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 161 + CE2_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.296425e-06 ; 0.357075 -4.296425e-06 0.000000e+00 7.781150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 162 + CE2_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.052291e-06 ; 0.347045 -3.052291e-06 0.000000e+00 4.532077e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 152 163 CE2_Lyso_18 C_Lyso_19 1 1.653635e-03 4.653606e-06 ; 0.375744 1.469027e-01 9.375361e-01 5.550428e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 164 CE2_Lyso_18 O_Lyso_19 1 6.969125e-04 1.028821e-06 ; 0.337438 1.180203e-01 7.848508e-01 8.100180e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 165 CE2_Lyso_18 N_Lyso_20 1 2.135397e-03 5.372700e-06 ; 0.368796 2.121801e-01 5.456425e-01 9.198670e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 166 CE2_Lyso_18 CA_Lyso_20 1 2.269274e-03 8.338817e-06 ; 0.392828 1.543866e-01 9.433275e-01 4.835686e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 167 CE2_Lyso_18 CB_Lyso_20 1 2.055233e-03 6.316484e-06 ; 0.381302 1.671809e-01 5.303482e-01 2.125372e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 168 CE2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.912531e-06 ; 0.333785 -1.912531e-06 3.758936e-02 2.376470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 169 - CE2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 170 - CE2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 171 - CE2_Lyso_18 C_Lyso_20 1 0.000000e+00 3.060628e-06 ; 0.347124 -3.060628e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 172 - CE2_Lyso_18 N_Lyso_26 1 0.000000e+00 1.595035e-06 ; 0.328774 -1.595035e-06 9.884050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 218 + CE2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 170 + CE2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 171 + CE2_Lyso_18 C_Lyso_20 1 0.000000e+00 2.953927e-06 ; 0.346099 -2.953927e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 172 + CE2_Lyso_18 O_Lyso_20 1 0.000000e+00 2.132214e-06 ; 0.336824 -2.132214e-06 0.000000e+00 6.658100e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 173 + CE2_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.505970e-05 ; 0.396416 -1.505970e-05 0.000000e+00 3.942142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 175 + CE2_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.580894e-06 ; 0.364943 -5.580894e-06 0.000000e+00 7.355400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 176 + CE2_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.293611e-06 ; 0.323085 -1.293611e-06 0.000000e+00 3.435260e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 152 177 + CE2_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.899753e-06 ; 0.366637 -5.899753e-06 0.000000e+00 8.829065e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 152 178 + CE2_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.840280e-06 ; 0.371184 -6.840280e-06 0.000000e+00 2.430865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 184 + CE2_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.827281e-06 ; 0.344837 -2.827281e-06 0.000000e+00 2.562775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 185 + CE2_Lyso_18 OE1_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 186 + CE2_Lyso_18 OE2_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 187 CE2_Lyso_18 CA_Lyso_26 1 5.349258e-03 2.104165e-05 ; 0.397311 3.399752e-01 9.995224e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 219 CE2_Lyso_18 CB_Lyso_26 1 2.142186e-03 3.374241e-06 ; 0.341104 3.399996e-01 9.999924e-01 1.742800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 220 CE2_Lyso_18 OG1_Lyso_26 1 5.207487e-04 2.063827e-07 ; 0.271024 3.284906e-01 8.013395e-01 1.002175e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 152 221 @@ -17891,17 +19044,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_18 CA_Lyso_28 1 8.602013e-03 5.530179e-05 ; 0.431211 3.345038e-01 8.996385e-01 1.725000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 234 CE2_Lyso_18 C_Lyso_28 1 5.490723e-03 2.275705e-05 ; 0.400788 3.311945e-01 8.441365e-01 1.415000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 235 CE2_Lyso_18 O_Lyso_28 1 1.809391e-03 2.451015e-06 ; 0.332636 3.339327e-01 8.898066e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 236 - CE2_Lyso_18 N_Lyso_29 1 0.000000e+00 1.565837e-06 ; 0.328268 -1.565837e-06 1.121872e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 237 CE2_Lyso_18 CA_Lyso_29 1 1.413103e-02 1.828703e-04 ; 0.484538 2.729885e-01 2.754147e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 238 - CE2_Lyso_18 O_Lyso_29 1 0.000000e+00 1.148836e-06 ; 0.319905 -1.148836e-06 1.128775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 244 CE2_Lyso_18 N_Lyso_30 1 4.451461e-03 1.705342e-05 ; 0.395565 2.904917e-01 3.857094e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 245 CE2_Lyso_18 CA_Lyso_30 1 8.899031e-03 6.307612e-05 ; 0.438282 3.138777e-01 6.049180e-01 3.712250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 246 - CE2_Lyso_18 C_Lyso_30 1 0.000000e+00 2.858249e-06 ; 0.345150 -2.858249e-06 7.493550e-04 6.685000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 247 - CE2_Lyso_18 N_Lyso_31 1 0.000000e+00 2.637025e-06 ; 0.342841 -2.637025e-06 1.076000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 249 CZ_Lyso_18 C_Lyso_18 1 0.000000e+00 3.384281e-06 ; 0.350044 -3.384281e-06 3.047632e-02 2.558619e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 155 CZ_Lyso_18 O_Lyso_18 1 0.000000e+00 3.358150e-07 ; 0.288741 -3.358150e-07 1.979360e-03 1.618034e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 156 - CZ_Lyso_18 N_Lyso_19 1 0.000000e+00 8.621636e-07 ; 0.312344 -8.621636e-07 6.473800e-04 1.763885e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 157 + CZ_Lyso_18 N_Lyso_19 1 0.000000e+00 6.777326e-07 ; 0.306141 -6.777326e-07 6.473800e-04 1.763885e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 157 CZ_Lyso_18 CA_Lyso_19 1 0.000000e+00 2.166990e-05 ; 0.408622 -2.166990e-05 5.902209e-02 4.481650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 158 + CZ_Lyso_18 CB_Lyso_19 1 0.000000e+00 2.300582e-06 ; 0.338964 -2.300582e-06 0.000000e+00 6.792770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 159 + CZ_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.140663e-06 ; 0.347871 -3.140663e-06 0.000000e+00 8.649000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 160 + CZ_Lyso_18 CD_Lyso_19 1 0.000000e+00 7.218622e-06 ; 0.372853 -7.218622e-06 0.000000e+00 3.593207e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 161 + CZ_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.514846e-06 ; 0.374105 -7.514846e-06 0.000000e+00 4.879400e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 162 + CZ_Lyso_18 NZ_Lyso_19 1 0.000000e+00 2.910514e-06 ; 0.345672 -2.910514e-06 0.000000e+00 3.171032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 153 163 CZ_Lyso_18 C_Lyso_19 1 0.000000e+00 4.839642e-06 ; 0.360635 -4.839642e-06 2.739994e-02 2.256716e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 164 CZ_Lyso_18 O_Lyso_19 1 0.000000e+00 1.466272e-05 ; 0.395535 -1.466272e-05 6.436867e-03 5.634203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 165 CZ_Lyso_18 N_Lyso_20 1 0.000000e+00 2.126566e-05 ; 0.407981 -2.126566e-05 8.203427e-03 2.191175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 166 @@ -17910,6 +19064,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_18 CG_Lyso_20 1 0.000000e+00 3.842847e-06 ; 0.353770 -3.842847e-06 1.418278e-02 1.703713e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 169 CZ_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.101586e-07 ; 0.313757 -9.101586e-07 2.005647e-03 1.354698e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 170 CZ_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.101586e-07 ; 0.313757 -9.101586e-07 2.005647e-03 1.354698e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 171 + CZ_Lyso_18 C_Lyso_20 1 0.000000e+00 2.766563e-06 ; 0.344214 -2.766563e-06 0.000000e+00 2.199475e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 172 + CZ_Lyso_18 O_Lyso_20 1 0.000000e+00 9.760214e-07 ; 0.315589 -9.760214e-07 0.000000e+00 4.686650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 173 + CZ_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.490139e-05 ; 0.396067 -1.490139e-05 0.000000e+00 3.641400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 175 + CZ_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.295412e-06 ; 0.363350 -5.295412e-06 0.000000e+00 8.160065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 176 + CZ_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.324451e-06 ; 0.323720 -1.324451e-06 0.000000e+00 4.099145e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 153 177 + CZ_Lyso_18 CG2_Lyso_21 1 0.000000e+00 3.523937e-06 ; 0.351225 -3.523937e-06 0.000000e+00 1.071585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 153 178 + CZ_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.728064e-06 ; 0.370673 -6.728064e-06 0.000000e+00 2.164817e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 184 + CZ_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.757959e-06 ; 0.344125 -2.757959e-06 0.000000e+00 2.152340e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 185 + CZ_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.852531e-07 ; 0.306423 -6.852531e-07 0.000000e+00 1.682342e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 186 + CZ_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.852531e-07 ; 0.306423 -6.852531e-07 0.000000e+00 1.682342e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 187 CZ_Lyso_18 CA_Lyso_26 1 7.936770e-03 4.633665e-05 ; 0.424340 3.398623e-01 9.973535e-01 5.208250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 219 CZ_Lyso_18 CB_Lyso_26 1 1.973665e-03 2.864232e-06 ; 0.336477 3.400000e-01 1.000000e+00 2.929800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 220 CZ_Lyso_18 OG1_Lyso_26 1 5.898848e-04 2.693352e-07 ; 0.277494 3.229842e-01 7.207749e-01 1.416950e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 153 221 @@ -17919,35 +19083,43 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_18 N_Lyso_27 1 3.710298e-03 1.051559e-05 ; 0.376187 3.272833e-01 7.829368e-01 1.483250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 225 CZ_Lyso_18 CA_Lyso_27 1 5.757964e-03 2.438852e-05 ; 0.402241 3.398541e-01 9.971955e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 226 CZ_Lyso_18 CB_Lyso_27 1 9.637648e-03 1.338486e-04 ; 0.490276 1.734875e-01 4.059381e-02 6.677750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 227 - CZ_Lyso_18 CG1_Lyso_27 1 0.000000e+00 1.189616e-05 ; 0.388702 -1.189616e-05 4.607500e-06 8.632500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 228 - CZ_Lyso_18 CD_Lyso_27 1 0.000000e+00 6.855754e-06 ; 0.371254 -6.855754e-06 7.555750e-05 2.822400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 153 230 CZ_Lyso_18 C_Lyso_27 1 4.469038e-03 1.496997e-05 ; 0.386813 3.335394e-01 8.830984e-01 3.790000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 231 CZ_Lyso_18 O_Lyso_27 1 2.914926e-03 8.128338e-06 ; 0.375171 2.613324e-01 2.200781e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 232 CZ_Lyso_18 N_Lyso_28 1 3.799307e-03 1.458752e-05 ; 0.395712 2.473816e-01 1.682637e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 233 CZ_Lyso_18 CA_Lyso_28 1 8.363073e-03 7.824089e-05 ; 0.459034 2.234796e-01 1.062289e-01 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 234 CZ_Lyso_18 C_Lyso_28 1 6.234214e-03 3.363344e-05 ; 0.418792 2.888898e-01 3.740013e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 235 CZ_Lyso_18 O_Lyso_28 1 2.355295e-03 4.388261e-06 ; 0.350785 3.160373e-01 6.305857e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 236 - CZ_Lyso_18 N_Lyso_29 1 0.000000e+00 1.690920e-06 ; 0.330377 -1.690920e-06 6.520575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 237 CZ_Lyso_18 CA_Lyso_29 1 1.363654e-02 1.534210e-04 ; 0.473366 3.030146e-01 4.908111e-01 4.854250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 238 CZ_Lyso_18 C_Lyso_29 1 3.918944e-03 2.514066e-05 ; 0.431057 1.527220e-01 2.722217e-02 2.115000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 243 CZ_Lyso_18 N_Lyso_30 1 3.591319e-03 9.639494e-06 ; 0.372792 3.344981e-01 8.995403e-01 2.501750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 245 CZ_Lyso_18 CA_Lyso_30 1 5.202656e-03 1.997490e-05 ; 0.395710 3.387705e-01 9.766194e-01 1.318275e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 246 CZ_Lyso_18 C_Lyso_30 1 3.768173e-03 2.544633e-05 ; 0.434759 1.395008e-01 2.110734e-02 4.372500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 247 - CZ_Lyso_18 N_Lyso_31 1 0.000000e+00 2.946733e-06 ; 0.346028 -2.946733e-06 2.807500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 249 + OH_Lyso_18 CE_Lyso_19 1 0.000000e+00 2.985923e-06 ; 0.346410 -2.985923e-06 0.000000e+00 2.318755e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 162 + OH_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.163991e-06 ; 0.320255 -1.163991e-06 0.000000e+00 1.639800e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 154 163 + OH_Lyso_18 O_Lyso_19 1 0.000000e+00 1.667936e-07 ; 0.272384 -1.667936e-07 0.000000e+00 6.702522e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 165 OH_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.794926e-05 ; 0.402257 -1.794926e-05 2.750516e-02 8.509085e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 167 OH_Lyso_18 CB_Lyso_20 1 1.042373e-03 2.989904e-06 ; 0.376940 9.085079e-02 4.318692e-02 7.518215e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 168 OH_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.968381e-06 ; 0.334587 -1.968381e-06 1.247721e-02 9.572505e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 169 OH_Lyso_18 OD1_Lyso_20 1 0.000000e+00 7.086286e-07 ; 0.307280 -7.086286e-07 4.169260e-03 8.980427e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 170 OH_Lyso_18 OD2_Lyso_20 1 0.000000e+00 7.086286e-07 ; 0.307280 -7.086286e-07 4.169260e-03 8.980427e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 171 + OH_Lyso_18 O_Lyso_20 1 0.000000e+00 3.932918e-07 ; 0.292568 -3.932918e-07 0.000000e+00 2.467730e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 173 + OH_Lyso_18 CA_Lyso_21 1 0.000000e+00 6.577198e-06 ; 0.369973 -6.577198e-06 0.000000e+00 3.762462e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 175 + OH_Lyso_18 CB_Lyso_21 1 0.000000e+00 3.307851e-06 ; 0.349378 -3.307851e-06 0.000000e+00 9.851440e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 176 + OH_Lyso_18 OG1_Lyso_21 1 0.000000e+00 6.002391e-07 ; 0.303059 -6.002391e-07 0.000000e+00 5.196795e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 154 177 + OH_Lyso_18 CG2_Lyso_21 1 0.000000e+00 3.640291e-06 ; 0.352177 -3.640291e-06 0.000000e+00 1.211248e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 154 178 + OH_Lyso_18 CA_Lyso_22 1 0.000000e+00 5.916961e-06 ; 0.366726 -5.916961e-06 0.000000e+00 1.771755e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 182 + OH_Lyso_18 CB_Lyso_22 1 0.000000e+00 2.937961e-06 ; 0.345942 -2.937961e-06 0.000000e+00 2.071552e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 183 + OH_Lyso_18 CG_Lyso_22 1 0.000000e+00 3.103102e-06 ; 0.347523 -3.103102e-06 0.000000e+00 3.054002e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 184 + OH_Lyso_18 CD_Lyso_22 1 0.000000e+00 1.265721e-06 ; 0.322499 -1.265721e-06 0.000000e+00 2.927955e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 185 + OH_Lyso_18 OE1_Lyso_22 1 0.000000e+00 3.101867e-07 ; 0.286837 -3.101867e-07 0.000000e+00 2.057312e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 186 + OH_Lyso_18 OE2_Lyso_22 1 0.000000e+00 3.101867e-07 ; 0.286837 -3.101867e-07 0.000000e+00 2.057312e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 187 OH_Lyso_18 CA_Lyso_26 1 9.716328e-03 7.790146e-05 ; 0.447377 3.029694e-01 4.903837e-01 4.486750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 219 OH_Lyso_18 CB_Lyso_26 1 2.692482e-03 5.333511e-06 ; 0.354386 3.398071e-01 9.962942e-01 4.770325e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 220 OH_Lyso_18 OG1_Lyso_26 1 1.137065e-03 1.027219e-06 ; 0.310918 3.146645e-01 6.141461e-01 1.746525e-04 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 154 221 OH_Lyso_18 CG2_Lyso_26 1 7.537031e-04 4.647883e-07 ; 0.291749 3.055523e-01 5.153725e-01 5.366025e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 154 222 OH_Lyso_18 C_Lyso_26 1 3.222921e-03 1.219570e-05 ; 0.394754 2.129279e-01 8.670862e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 223 - OH_Lyso_18 O_Lyso_26 1 0.000000e+00 6.669696e-07 ; 0.305733 -6.669696e-07 6.097500e-06 1.302250e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 224 OH_Lyso_18 N_Lyso_27 1 2.182892e-03 5.153831e-06 ; 0.364908 2.311396e-01 1.230997e-01 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 225 OH_Lyso_18 CA_Lyso_27 1 6.375345e-03 3.115677e-05 ; 0.411947 3.261331e-01 7.657993e-01 2.103000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 226 - OH_Lyso_18 CB_Lyso_27 1 0.000000e+00 6.097567e-06 ; 0.367646 -6.097567e-06 9.536450e-04 8.450000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 227 OH_Lyso_18 C_Lyso_27 1 2.111366e-03 3.616677e-06 ; 0.345906 3.081466e-01 5.417538e-01 2.501000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 231 OH_Lyso_18 O_Lyso_27 1 1.112315e-03 1.091965e-06 ; 0.315256 2.832611e-01 3.356097e-01 4.712750e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 232 OH_Lyso_18 N_Lyso_28 1 1.668334e-03 3.376001e-06 ; 0.355648 2.061119e-01 7.605036e-02 2.219250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 233 @@ -17963,16 +19135,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_18 N_Lyso_30 1 4.265947e-04 1.339117e-07 ; 0.260696 3.397446e-01 9.950966e-01 9.996000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 245 OH_Lyso_18 CA_Lyso_30 1 7.386846e-04 4.013986e-07 ; 0.285662 3.398460e-01 9.970416e-01 1.500000e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 246 OH_Lyso_18 C_Lyso_30 1 3.569211e-03 1.013803e-05 ; 0.376325 3.141455e-01 6.080440e-01 2.500000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 247 - OH_Lyso_18 O_Lyso_30 1 0.000000e+00 4.134803e-07 ; 0.293791 -4.134803e-07 5.849425e-04 2.499500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 248 OH_Lyso_18 N_Lyso_31 1 2.010653e-03 6.073682e-06 ; 0.380206 1.664033e-01 3.542074e-02 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 249 - OH_Lyso_18 CA_Lyso_31 1 0.000000e+00 6.596326e-06 ; 0.370063 -6.596326e-06 5.398975e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 250 C_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.869642e-06 ; 0.353975 -3.869642e-06 1.000000e+00 9.995752e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 160 C_Lyso_18 CD_Lyso_19 1 0.000000e+00 2.406295e-05 ; 0.412204 -2.406295e-05 6.696933e-01 4.070600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 161 C_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.720326e-05 ; 0.427446 -3.720326e-05 1.786514e-02 7.587064e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 162 + C_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.363728e-06 ; 0.324509 -1.363728e-06 0.000000e+00 1.294181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 155 163 C_Lyso_18 O_Lyso_19 1 0.000000e+00 4.722917e-06 ; 0.359902 -4.722917e-06 9.997863e-01 9.062304e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 165 C_Lyso_18 N_Lyso_20 1 0.000000e+00 1.145916e-05 ; 0.387492 -1.145916e-05 9.870621e-01 9.345670e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 166 C_Lyso_18 CA_Lyso_20 1 0.000000e+00 4.329785e-05 ; 0.432885 -4.329785e-05 5.436040e-01 7.208869e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 167 C_Lyso_18 CB_Lyso_20 1 0.000000e+00 4.540679e-06 ; 0.358724 -4.540679e-06 1.513397e-03 9.318807e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 168 + C_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.608904e-06 ; 0.329011 -1.608904e-06 0.000000e+00 4.696567e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 169 + C_Lyso_18 OD1_Lyso_20 1 0.000000e+00 4.041822e-07 ; 0.293234 -4.041822e-07 0.000000e+00 2.717503e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 155 170 + C_Lyso_18 OD2_Lyso_20 1 0.000000e+00 4.041822e-07 ; 0.293234 -4.041822e-07 0.000000e+00 2.717503e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 155 171 + C_Lyso_18 C_Lyso_20 1 0.000000e+00 1.306620e-06 ; 0.323355 -1.306620e-06 0.000000e+00 2.416666e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 172 + C_Lyso_18 O_Lyso_20 1 0.000000e+00 4.607421e-07 ; 0.296452 -4.607421e-07 0.000000e+00 2.276809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 173 + C_Lyso_18 N_Lyso_21 1 0.000000e+00 1.708194e-06 ; 0.330657 -1.708194e-06 0.000000e+00 3.431765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 174 + C_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.549721e-05 ; 0.397363 -1.549721e-05 0.000000e+00 4.908815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 175 + C_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.013083e-06 ; 0.361695 -5.013083e-06 0.000000e+00 6.836492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 176 + C_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.289865e-06 ; 0.323007 -1.289865e-06 0.000000e+00 3.362302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 155 177 + C_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.677149e-06 ; 0.365464 -5.677149e-06 0.000000e+00 5.375225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 155 178 C_Lyso_18 C_Lyso_24 1 6.297332e-03 4.112569e-05 ; 0.432341 2.410683e-01 1.490151e-01 1.250000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 204 C_Lyso_18 O_Lyso_24 1 3.600267e-03 1.009218e-05 ; 0.375499 3.210882e-01 6.949512e-01 1.833000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 205 C_Lyso_18 N_Lyso_25 1 1.709925e-03 8.928793e-06 ; 0.416520 8.186556e-02 6.962700e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 206 @@ -17983,7 +19164,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_18 CD2_Lyso_25 1 3.462294e-03 8.884331e-06 ; 0.370007 3.373208e-01 9.497517e-01 3.488000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 211 C_Lyso_18 CE1_Lyso_25 1 5.192979e-03 2.330504e-05 ; 0.406137 2.892833e-01 3.768444e-01 6.000000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 212 C_Lyso_18 CE2_Lyso_25 1 5.192979e-03 2.330504e-05 ; 0.406137 2.892833e-01 3.768444e-01 6.000000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 213 - C_Lyso_18 CZ_Lyso_25 1 0.000000e+00 3.132570e-06 ; 0.347796 -3.132570e-06 3.756075e-04 7.535000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 214 C_Lyso_18 C_Lyso_25 1 7.483523e-03 4.197673e-05 ; 0.421519 3.335367e-01 8.830523e-01 2.459750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 216 C_Lyso_18 N_Lyso_26 1 2.474462e-03 4.502184e-06 ; 0.349401 3.399995e-01 9.999912e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 218 C_Lyso_18 CA_Lyso_26 1 7.064835e-03 3.669992e-05 ; 0.416160 3.400000e-01 1.000000e+00 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 219 @@ -17996,16 +19176,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 CB_Lyso_19 1 0.000000e+00 1.135515e-05 ; 0.387198 -1.135515e-05 1.000000e+00 9.999581e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 159 O_Lyso_18 CG_Lyso_19 1 0.000000e+00 2.707330e-06 ; 0.343594 -2.707330e-06 9.668273e-01 6.433035e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 160 O_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.327529e-05 ; 0.392272 -1.327529e-05 6.104740e-02 1.520797e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 161 - O_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.440558e-06 ; 0.350525 -3.440558e-06 9.681250e-04 3.804886e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 162 + O_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.318047e-06 ; 0.349468 -3.318047e-06 9.681250e-04 3.804886e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 162 + O_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.239628e-06 ; 0.321940 -1.239628e-06 0.000000e+00 8.061937e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 156 163 O_Lyso_18 C_Lyso_19 1 0.000000e+00 3.795821e-06 ; 0.353407 -3.795821e-06 9.999822e-01 9.779738e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 164 O_Lyso_18 O_Lyso_19 1 0.000000e+00 5.824504e-05 ; 0.443716 -5.824504e-05 9.899944e-01 8.637179e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 165 O_Lyso_18 N_Lyso_20 1 0.000000e+00 6.682948e-06 ; 0.370465 -6.682948e-06 4.635044e-01 5.742148e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 166 O_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.156264e-05 ; 0.421630 -3.156264e-05 7.525679e-02 4.205767e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 167 O_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.599691e-06 ; 0.328854 -1.599691e-06 3.261335e-03 1.051968e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 168 - O_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 170 - O_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 171 - O_Lyso_18 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 173 - O_Lyso_18 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 180 + O_Lyso_18 CG_Lyso_20 1 0.000000e+00 7.738228e-07 ; 0.309542 -7.738228e-07 0.000000e+00 1.017581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 169 + O_Lyso_18 OD1_Lyso_20 1 0.000000e+00 7.911566e-06 ; 0.375712 -7.911566e-06 0.000000e+00 2.054347e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 156 170 + O_Lyso_18 OD2_Lyso_20 1 0.000000e+00 7.911566e-06 ; 0.375712 -7.911566e-06 0.000000e+00 2.054347e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 156 171 + O_Lyso_18 C_Lyso_20 1 0.000000e+00 3.842320e-07 ; 0.292000 -3.842320e-07 0.000000e+00 1.376541e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 172 + O_Lyso_18 O_Lyso_20 1 0.000000e+00 6.810254e-06 ; 0.371048 -6.810254e-06 0.000000e+00 5.315063e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 173 + O_Lyso_18 N_Lyso_21 1 0.000000e+00 5.611767e-07 ; 0.301364 -5.611767e-07 0.000000e+00 4.360990e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 174 + O_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.919815e-06 ; 0.333891 -1.919815e-06 0.000000e+00 6.379618e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 175 + O_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.214141e-06 ; 0.362882 -5.214141e-06 0.000000e+00 7.750907e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 176 + O_Lyso_18 OG1_Lyso_21 1 0.000000e+00 4.243788e-07 ; 0.294428 -4.243788e-07 0.000000e+00 4.318748e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 156 177 + O_Lyso_18 CG2_Lyso_21 1 0.000000e+00 2.646822e-06 ; 0.342947 -2.646822e-06 0.000000e+00 6.243345e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 156 178 + O_Lyso_18 O_Lyso_21 1 0.000000e+00 3.248707e-06 ; 0.348853 -3.248707e-06 0.000000e+00 2.478475e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 180 O_Lyso_18 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 186 O_Lyso_18 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 187 O_Lyso_18 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 189 @@ -18029,8 +19217,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 CG2_Lyso_26 1 7.901199e-04 7.747312e-07 ; 0.315193 2.014536e-01 6.952986e-02 1.456125e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 156 222 O_Lyso_18 C_Lyso_26 1 2.237647e-03 3.682058e-06 ; 0.343597 3.399638e-01 9.993046e-01 2.500250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 223 O_Lyso_18 O_Lyso_26 1 7.189496e-04 3.800651e-07 ; 0.284354 3.400000e-01 1.000000e+00 2.500000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 224 - O_Lyso_18 N_Lyso_27 1 0.000000e+00 7.409453e-07 ; 0.308424 -7.409453e-07 4.105750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 225 - O_Lyso_18 CA_Lyso_27 1 0.000000e+00 5.326232e-06 ; 0.363526 -5.326232e-06 2.271800e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 226 O_Lyso_18 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 232 O_Lyso_18 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 236 O_Lyso_18 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 244 @@ -18211,26 +19397,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 1284 N_Lyso_19 CD_Lyso_19 1 0.000000e+00 1.887476e-05 ; 0.403946 -1.887476e-05 9.941285e-01 9.399024e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 161 N_Lyso_19 CE_Lyso_19 1 0.000000e+00 1.472533e-05 ; 0.395675 -1.472533e-05 9.346454e-02 2.636162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 162 - N_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.232387e-06 ; 0.321782 -1.232387e-06 1.009870e-03 3.345126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 157 163 + N_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.150492e-06 ; 0.319944 -1.150492e-06 1.009870e-03 3.345126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 157 163 N_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.836899e-05 ; 0.403033 -1.836899e-05 9.999945e-01 9.999467e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 167 - N_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.928122e-06 ; 0.345846 -2.928122e-06 1.339080e-03 1.459881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 168 + N_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.886950e-06 ; 0.345438 -2.886950e-06 1.339080e-03 1.459881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 168 + N_Lyso_19 CG_Lyso_20 1 0.000000e+00 8.380048e-07 ; 0.311605 -8.380048e-07 0.000000e+00 3.234201e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 169 + N_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.110201e-07 ; 0.277775 -2.110201e-07 0.000000e+00 1.694620e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 157 170 + N_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.110201e-07 ; 0.277775 -2.110201e-07 0.000000e+00 1.694620e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 157 171 + N_Lyso_19 C_Lyso_20 1 0.000000e+00 8.419828e-07 ; 0.311728 -8.419828e-07 0.000000e+00 3.850806e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 172 + N_Lyso_19 O_Lyso_20 1 0.000000e+00 2.313138e-07 ; 0.279909 -2.313138e-07 0.000000e+00 1.775504e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 173 + N_Lyso_19 N_Lyso_21 1 0.000000e+00 1.007608e-06 ; 0.316428 -1.007608e-06 0.000000e+00 3.873882e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 157 174 + N_Lyso_19 CA_Lyso_21 1 0.000000e+00 7.944912e-06 ; 0.375844 -7.944912e-06 0.000000e+00 1.983285e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 175 + N_Lyso_19 CB_Lyso_21 1 0.000000e+00 8.468536e-06 ; 0.377848 -8.468536e-06 0.000000e+00 3.117422e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 176 + N_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.016238e-06 ; 0.346701 -3.016238e-06 0.000000e+00 2.765350e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 157 178 N_Lyso_19 C_Lyso_24 1 2.780022e-03 1.453931e-05 ; 0.416629 1.328901e-01 1.858610e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 204 N_Lyso_19 O_Lyso_24 1 3.053280e-03 7.401113e-06 ; 0.366512 3.149026e-01 6.169667e-01 2.262500e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 205 N_Lyso_19 CA_Lyso_25 1 1.020518e-02 7.681231e-05 ; 0.442692 3.389615e-01 9.802158e-01 2.500000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 207 - N_Lyso_19 CB_Lyso_25 1 0.000000e+00 3.987370e-06 ; 0.354860 -3.987370e-06 8.279875e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 208 N_Lyso_19 CD1_Lyso_25 1 3.023299e-03 8.224389e-06 ; 0.373626 2.778425e-01 3.023787e-01 9.495000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 210 N_Lyso_19 CD2_Lyso_25 1 3.023299e-03 8.224389e-06 ; 0.373626 2.778425e-01 3.023787e-01 9.495000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 211 N_Lyso_19 CE1_Lyso_25 1 2.264711e-03 6.200634e-06 ; 0.374028 2.067901e-01 7.704922e-02 1.613250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 212 N_Lyso_19 CE2_Lyso_25 1 2.264711e-03 6.200634e-06 ; 0.374028 2.067901e-01 7.704922e-02 1.613250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 213 - N_Lyso_19 CZ_Lyso_25 1 0.000000e+00 1.728676e-06 ; 0.330986 -1.728676e-06 5.535450e-04 2.068000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 214 - N_Lyso_19 C_Lyso_25 1 0.000000e+00 1.830445e-06 ; 0.332567 -1.830445e-06 3.559750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 216 N_Lyso_19 N_Lyso_26 1 2.884181e-03 9.862347e-06 ; 0.388144 2.108651e-01 8.333416e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 157 218 N_Lyso_19 CA_Lyso_26 1 1.086745e-02 1.099880e-04 ; 0.465089 2.684418e-01 2.523425e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 219 N_Lyso_19 CB_Lyso_26 1 1.003953e-02 8.272242e-05 ; 0.449419 3.046097e-01 5.061092e-01 2.781000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 220 N_Lyso_19 OG1_Lyso_26 1 1.313126e-03 1.500497e-06 ; 0.323337 2.872880e-01 3.626499e-01 3.020000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 157 221 N_Lyso_19 CG2_Lyso_26 1 1.331758e-03 3.494514e-06 ; 0.371387 1.268832e-01 1.655727e-02 2.021500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 157 222 - N_Lyso_19 C_Lyso_26 1 0.000000e+00 2.675271e-06 ; 0.343253 -2.675271e-06 9.115000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 223 - N_Lyso_19 O_Lyso_26 1 0.000000e+00 6.802212e-07 ; 0.306235 -6.802212e-07 9.395000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 224 CA_Lyso_19 CE_Lyso_19 1 0.000000e+00 8.024358e-05 ; 0.455723 -8.024358e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 162 CA_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.003963e-04 ; 0.464312 -1.003963e-04 4.926015e-02 6.157111e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 158 163 CA_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.738221e-05 ; 0.427617 -3.738221e-05 9.999951e-01 9.999996e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 168 @@ -18241,8 +19431,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_19 O_Lyso_20 1 0.000000e+00 1.953624e-06 ; 0.334377 -1.953624e-06 9.979876e-01 7.860921e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 158 173 CA_Lyso_19 N_Lyso_21 1 0.000000e+00 7.563890e-05 ; 0.453484 -7.563890e-05 2.766800e-02 4.658845e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 174 CA_Lyso_19 CA_Lyso_21 1 0.000000e+00 5.804373e-04 ; 0.537419 -5.804373e-04 3.727817e-02 4.602892e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 175 - CA_Lyso_19 CB_Lyso_21 1 0.000000e+00 6.894029e-05 ; 0.449993 -6.894029e-05 4.241350e-04 1.894472e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 176 - CA_Lyso_19 CG2_Lyso_21 1 0.000000e+00 2.511295e-05 ; 0.413674 -2.511295e-05 3.391000e-04 1.061113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 158 178 + CA_Lyso_19 CB_Lyso_21 1 0.000000e+00 5.668623e-05 ; 0.442714 -5.668623e-05 4.241350e-04 1.894472e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 176 + CA_Lyso_19 OG1_Lyso_21 1 0.000000e+00 4.123316e-06 ; 0.355853 -4.123316e-06 0.000000e+00 5.547625e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 158 177 + CA_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.986388e-05 ; 0.405669 -1.986388e-05 3.391000e-04 1.061113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 158 178 + CA_Lyso_19 C_Lyso_21 1 0.000000e+00 5.946528e-06 ; 0.366878 -5.946528e-06 0.000000e+00 1.773145e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 179 + CA_Lyso_19 O_Lyso_21 1 0.000000e+00 2.525934e-06 ; 0.341614 -2.525934e-06 0.000000e+00 2.526361e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 158 180 + CA_Lyso_19 N_Lyso_22 1 0.000000e+00 7.880295e-06 ; 0.375588 -7.880295e-06 0.000000e+00 1.875630e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 181 + CA_Lyso_19 CA_Lyso_22 1 0.000000e+00 7.871043e-05 ; 0.454991 -7.871043e-05 0.000000e+00 5.355387e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 182 + CA_Lyso_19 CB_Lyso_22 1 0.000000e+00 3.654919e-05 ; 0.426815 -3.654919e-05 0.000000e+00 3.815702e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 183 + CA_Lyso_19 CG_Lyso_22 1 0.000000e+00 3.816627e-05 ; 0.428358 -3.816627e-05 0.000000e+00 5.321085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 184 + CA_Lyso_19 CD_Lyso_22 1 0.000000e+00 1.308492e-05 ; 0.391800 -1.308492e-05 0.000000e+00 1.464957e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 185 CA_Lyso_19 N_Lyso_23 1 8.995439e-03 9.737788e-05 ; 0.470334 2.077421e-01 7.847371e-02 4.042250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 190 CA_Lyso_19 CA_Lyso_23 1 1.261302e-02 1.181071e-04 ; 0.459102 3.367454e-01 9.392933e-01 4.545100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 191 CA_Lyso_19 C_Lyso_23 1 8.187615e-03 4.967979e-05 ; 0.427075 3.373457e-01 9.502062e-01 3.423250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 192 @@ -18278,8 +19476,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_19 O_Lyso_20 1 0.000000e+00 9.622007e-07 ; 0.315214 -9.622007e-07 9.810940e-01 3.716673e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 159 173 CB_Lyso_19 N_Lyso_21 1 0.000000e+00 2.651104e-06 ; 0.342993 -2.651104e-06 3.693510e-03 1.105763e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 174 CB_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.855928e-04 ; 0.488705 -1.855928e-04 1.401339e-02 1.552551e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 175 - CB_Lyso_19 CB_Lyso_21 1 0.000000e+00 3.588765e-05 ; 0.426166 -3.588765e-05 5.001175e-04 1.108499e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 176 - CB_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.658214e-05 ; 0.399610 -1.658214e-05 4.994750e-04 7.262038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 159 178 + CB_Lyso_19 CB_Lyso_21 1 0.000000e+00 3.074218e-05 ; 0.420705 -3.074218e-05 5.001175e-04 1.108499e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 176 + CB_Lyso_19 OG1_Lyso_21 1 0.000000e+00 5.723791e-06 ; 0.365713 -5.723791e-06 0.000000e+00 5.371461e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 159 177 + CB_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.471669e-05 ; 0.395656 -1.471669e-05 4.994750e-04 7.262038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 159 178 + CB_Lyso_19 C_Lyso_21 1 0.000000e+00 3.294870e-06 ; 0.349263 -3.294870e-06 0.000000e+00 1.952956e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 179 + CB_Lyso_19 O_Lyso_21 1 0.000000e+00 2.262566e-06 ; 0.338493 -2.262566e-06 0.000000e+00 3.022289e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 159 180 + CB_Lyso_19 N_Lyso_22 1 0.000000e+00 3.869776e-06 ; 0.353976 -3.869776e-06 0.000000e+00 2.033960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 181 + CB_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.473334e-05 ; 0.395693 -1.473334e-05 0.000000e+00 7.596810e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 182 + CB_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.831914e-05 ; 0.402942 -1.831914e-05 0.000000e+00 4.883242e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 183 + CB_Lyso_19 CG_Lyso_22 1 0.000000e+00 1.292364e-05 ; 0.391395 -1.292364e-05 0.000000e+00 6.783497e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 184 + CB_Lyso_19 CD_Lyso_22 1 0.000000e+00 7.123136e-06 ; 0.372440 -7.123136e-06 0.000000e+00 3.255725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 185 + CB_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.666885e-06 ; 0.329983 -1.666885e-06 0.000000e+00 1.659525e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 159 186 + CB_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.666885e-06 ; 0.329983 -1.666885e-06 0.000000e+00 1.659525e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 159 187 CB_Lyso_19 N_Lyso_23 1 7.266569e-03 4.753999e-05 ; 0.432469 2.776769e-01 3.014168e-01 1.716325e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 190 CB_Lyso_19 CA_Lyso_23 1 3.973158e-03 1.166887e-05 ; 0.378427 3.382072e-01 9.660898e-01 8.048775e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 191 CB_Lyso_19 C_Lyso_23 1 3.111571e-03 7.150859e-06 ; 0.363270 3.384863e-01 9.712928e-01 4.120750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 192 @@ -18306,14 +19514,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_19 N_Lyso_20 1 0.000000e+00 1.559211e-05 ; 0.397566 -1.559211e-05 9.999495e-01 9.928859e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 166 CG_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.241618e-04 ; 0.472606 -1.241618e-04 9.181712e-01 8.297009e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 167 CG_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.121021e-04 ; 0.468599 -1.121021e-04 1.897053e-02 1.789619e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 168 - CG_Lyso_19 CG_Lyso_20 1 0.000000e+00 6.890996e-06 ; 0.371413 -6.890996e-06 1.549100e-04 3.660771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 169 - CG_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.698951e-06 ; 0.343505 -2.698951e-06 2.018855e-03 1.910561e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 170 - CG_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.698951e-06 ; 0.343505 -2.698951e-06 2.018855e-03 1.910561e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 171 + CG_Lyso_19 CG_Lyso_20 1 0.000000e+00 4.731912e-06 ; 0.359959 -4.731912e-06 1.549100e-04 3.660771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 169 + CG_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.687862e-06 ; 0.343387 -2.687862e-06 5.608700e-04 1.861341e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 170 + CG_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.687862e-06 ; 0.343387 -2.687862e-06 5.608700e-04 1.861341e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 171 CG_Lyso_19 C_Lyso_20 1 0.000000e+00 2.027497e-05 ; 0.406362 -2.027497e-05 6.981329e-02 3.207179e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 172 CG_Lyso_19 O_Lyso_20 1 0.000000e+00 5.182651e-06 ; 0.362699 -5.182651e-06 9.966094e-02 2.564993e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 160 173 - CG_Lyso_19 N_Lyso_21 1 0.000000e+00 3.731697e-06 ; 0.352906 -3.731697e-06 2.689650e-04 5.070695e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 174 + CG_Lyso_19 N_Lyso_21 1 0.000000e+00 2.788624e-06 ; 0.344442 -2.788624e-06 2.689650e-04 5.070695e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 174 CG_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.386080e-05 ; 0.411914 -2.386080e-05 2.282792e-03 1.271208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 175 - CG_Lyso_19 C_Lyso_22 1 0.000000e+00 1.167166e-05 ; 0.388086 -1.167166e-05 5.810000e-06 2.287325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 188 + CG_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.842257e-05 ; 0.417964 -2.842257e-05 0.000000e+00 7.993916e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 176 + CG_Lyso_19 OG1_Lyso_21 1 0.000000e+00 4.428185e-06 ; 0.357975 -4.428185e-06 0.000000e+00 3.572811e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 160 177 + CG_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.371011e-05 ; 0.393327 -1.371011e-05 0.000000e+00 5.593013e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 160 178 + CG_Lyso_19 C_Lyso_21 1 0.000000e+00 2.790274e-06 ; 0.344459 -2.790274e-06 0.000000e+00 9.585863e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 179 + CG_Lyso_19 O_Lyso_21 1 0.000000e+00 3.511348e-06 ; 0.351120 -3.511348e-06 0.000000e+00 1.482637e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 160 180 + CG_Lyso_19 CA_Lyso_22 1 0.000000e+00 3.720120e-05 ; 0.427445 -3.720120e-05 0.000000e+00 4.363217e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 182 + CG_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.722611e-05 ; 0.400881 -1.722611e-05 0.000000e+00 3.072890e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 183 + CG_Lyso_19 CG_Lyso_22 1 0.000000e+00 8.869178e-06 ; 0.379306 -8.869178e-06 0.000000e+00 7.275407e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 184 + CG_Lyso_19 CD_Lyso_22 1 0.000000e+00 7.230365e-06 ; 0.372904 -7.230365e-06 0.000000e+00 3.637057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 185 + CG_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.754032e-06 ; 0.331388 -1.754032e-06 0.000000e+00 2.353652e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 186 + CG_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.754032e-06 ; 0.331388 -1.754032e-06 0.000000e+00 2.353652e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 187 CG_Lyso_19 N_Lyso_23 1 3.975048e-03 2.221871e-05 ; 0.421272 1.777894e-01 4.409716e-02 1.265250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 190 CG_Lyso_19 CA_Lyso_23 1 4.648663e-03 1.602861e-05 ; 0.388682 3.370546e-01 9.448989e-01 8.436275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 191 CG_Lyso_19 C_Lyso_23 1 2.584563e-03 4.930133e-06 ; 0.352164 3.387314e-01 9.758849e-01 9.403000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 192 @@ -18335,24 +19553,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_19 OH_Lyso_25 1 4.537723e-03 1.853347e-05 ; 0.399810 2.777533e-01 3.018605e-01 1.006840e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 160 215 CG_Lyso_19 C_Lyso_25 1 7.879709e-03 7.670114e-05 ; 0.462078 2.023758e-01 7.077473e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 216 CG_Lyso_19 N_Lyso_26 1 2.708996e-03 2.092139e-05 ; 0.444594 8.769326e-02 7.788962e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 218 - CG_Lyso_19 CA_Lyso_26 1 0.000000e+00 3.524750e-05 ; 0.425527 -3.524750e-05 7.111200e-04 1.101150e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 219 - CG_Lyso_19 CB_Lyso_26 1 0.000000e+00 3.848400e-05 ; 0.428654 -3.848400e-05 3.654950e-04 3.470950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 220 - CG_Lyso_19 CA_Lyso_37 1 0.000000e+00 3.868465e-05 ; 0.428840 -3.868465e-05 3.507200e-04 4.722500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 298 CD_Lyso_19 C_Lyso_19 1 0.000000e+00 4.574975e-05 ; 0.434876 -4.574975e-05 9.962867e-01 9.942988e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 164 CD_Lyso_19 O_Lyso_19 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.959395e-02 2.765208e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 165 CD_Lyso_19 N_Lyso_20 1 0.000000e+00 4.976655e-05 ; 0.437937 -4.976655e-05 4.746320e-02 3.414176e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 166 CD_Lyso_19 CA_Lyso_20 1 0.000000e+00 2.436855e-04 ; 0.499922 -2.436855e-04 3.779489e-02 2.919874e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 167 - CD_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.095935e-05 ; 0.407488 -2.095935e-05 7.942500e-06 2.894163e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 168 + CD_Lyso_19 CB_Lyso_20 1 0.000000e+00 8.686602e-06 ; 0.378650 -8.686602e-06 7.942500e-06 2.894163e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 168 + CD_Lyso_19 CG_Lyso_20 1 0.000000e+00 2.795054e-06 ; 0.344508 -2.795054e-06 0.000000e+00 1.137444e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 169 + CD_Lyso_19 OD1_Lyso_20 1 0.000000e+00 8.925780e-07 ; 0.313247 -8.925780e-07 0.000000e+00 7.910790e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 170 + CD_Lyso_19 OD2_Lyso_20 1 0.000000e+00 8.925780e-07 ; 0.313247 -8.925780e-07 0.000000e+00 7.910790e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 171 CD_Lyso_19 C_Lyso_20 1 0.000000e+00 2.826865e-06 ; 0.344833 -2.826865e-06 5.117672e-03 5.247212e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 172 CD_Lyso_19 O_Lyso_20 1 0.000000e+00 8.445880e-06 ; 0.377764 -8.445880e-06 3.179314e-02 8.946925e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 173 - CD_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.132185e-05 ; 0.408071 -2.132185e-05 9.893550e-04 4.217316e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 175 - CD_Lyso_19 C_Lyso_22 1 0.000000e+00 1.050752e-05 ; 0.384703 -1.050752e-05 1.933750e-05 3.647125e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 188 + CD_Lyso_19 N_Lyso_21 1 0.000000e+00 1.212415e-06 ; 0.321345 -1.212415e-06 0.000000e+00 6.038215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 174 + CD_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.949370e-05 ; 0.405034 -1.949370e-05 9.893550e-04 4.217316e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 175 + CD_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.540440e-05 ; 0.414072 -2.540440e-05 0.000000e+00 5.195726e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 176 + CD_Lyso_19 OG1_Lyso_21 1 0.000000e+00 3.639598e-06 ; 0.352172 -3.639598e-06 0.000000e+00 2.818324e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 177 + CD_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.173781e-05 ; 0.388269 -1.173781e-05 0.000000e+00 4.004295e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 161 178 + CD_Lyso_19 C_Lyso_21 1 0.000000e+00 7.553687e-06 ; 0.374266 -7.553687e-06 0.000000e+00 5.079140e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 179 + CD_Lyso_19 O_Lyso_21 1 0.000000e+00 3.306477e-06 ; 0.349366 -3.306477e-06 0.000000e+00 1.169684e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 180 + CD_Lyso_19 CA_Lyso_22 1 0.000000e+00 3.761374e-05 ; 0.427838 -3.761374e-05 0.000000e+00 4.749543e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 182 + CD_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.765514e-05 ; 0.401704 -1.765514e-05 0.000000e+00 3.685585e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 183 + CD_Lyso_19 CG_Lyso_22 1 0.000000e+00 7.737941e-06 ; 0.375018 -7.737941e-06 0.000000e+00 9.196163e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 184 + CD_Lyso_19 CD_Lyso_22 1 0.000000e+00 2.816770e-06 ; 0.344730 -2.816770e-06 0.000000e+00 6.824895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 185 + CD_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.914563e-06 ; 0.333815 -1.914563e-06 0.000000e+00 4.480145e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 186 + CD_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.914563e-06 ; 0.333815 -1.914563e-06 0.000000e+00 4.480145e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 187 CD_Lyso_19 N_Lyso_23 1 5.108532e-03 3.713297e-05 ; 0.440126 1.757003e-01 4.235963e-02 3.250300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 190 CD_Lyso_19 CA_Lyso_23 1 3.612734e-03 9.855018e-06 ; 0.373798 3.310965e-01 9.679730e-01 1.655385e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 191 CD_Lyso_19 C_Lyso_23 1 2.730463e-03 5.497788e-06 ; 0.355352 3.390194e-01 9.813078e-01 2.282250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 192 CD_Lyso_19 O_Lyso_23 1 1.131284e-03 9.469676e-07 ; 0.306992 3.378691e-01 9.598247e-01 3.524700e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 193 CD_Lyso_19 N_Lyso_24 1 5.540609e-03 2.429307e-05 ; 0.404564 3.159167e-01 6.291244e-01 5.915000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 194 CD_Lyso_19 CA_Lyso_24 1 1.081695e-02 8.674964e-05 ; 0.447398 3.371957e-01 9.474686e-01 5.225525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 195 + CD_Lyso_19 OH_Lyso_24 1 0.000000e+00 2.908965e-06 ; 0.345657 -2.908965e-06 0.000000e+00 1.935070e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 203 CD_Lyso_19 C_Lyso_24 1 4.940930e-03 1.880637e-05 ; 0.395139 3.245282e-01 7.425104e-01 8.295250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 204 CD_Lyso_19 O_Lyso_24 1 1.777180e-03 2.977297e-06 ; 0.344626 2.652042e-01 2.371012e-01 1.222150e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 205 CD_Lyso_19 N_Lyso_25 1 4.070041e-03 1.552134e-05 ; 0.395265 2.668139e-01 2.445600e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 206 @@ -18365,20 +19595,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_19 CE2_Lyso_25 1 2.370527e-03 4.137639e-06 ; 0.346991 3.395292e-01 9.909814e-01 1.102317e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 213 CD_Lyso_19 CZ_Lyso_25 1 3.500145e-03 9.077381e-06 ; 0.370663 3.374051e-01 9.512929e-01 1.341655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 214 CD_Lyso_19 OH_Lyso_25 1 3.180208e-03 8.409886e-06 ; 0.371868 3.006498e-01 6.373586e-01 1.958222e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 215 - CD_Lyso_19 C_Lyso_25 1 0.000000e+00 6.526914e-06 ; 0.369736 -6.526914e-06 1.180517e-03 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 216 - CD_Lyso_19 CB_Lyso_37 1 0.000000e+00 1.414798e-05 ; 0.394359 -1.414798e-05 1.094302e-03 5.444750e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 161 299 - CD_Lyso_19 C_Lyso_37 1 0.000000e+00 7.585572e-06 ; 0.374397 -7.585572e-06 3.955175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 302 - CD_Lyso_19 O_Lyso_37 1 0.000000e+00 2.291461e-06 ; 0.338851 -2.291461e-06 5.886275e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 303 CE_Lyso_19 C_Lyso_19 1 0.000000e+00 4.039316e-05 ; 0.430387 -4.039316e-05 6.210376e-02 3.537221e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 164 CE_Lyso_19 O_Lyso_19 1 0.000000e+00 1.724149e-06 ; 0.330914 -1.724149e-06 1.520927e-03 5.557853e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 165 CE_Lyso_19 N_Lyso_20 1 0.000000e+00 2.628516e-06 ; 0.342749 -2.628516e-06 2.194512e-03 6.553058e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 166 CE_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.757550e-05 ; 0.401552 -1.757550e-05 4.512525e-03 8.828567e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 167 + CE_Lyso_19 CB_Lyso_20 1 0.000000e+00 7.294738e-06 ; 0.373179 -7.294738e-06 0.000000e+00 1.426344e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 168 + CE_Lyso_19 CG_Lyso_20 1 0.000000e+00 3.019829e-06 ; 0.346736 -3.019829e-06 0.000000e+00 8.458322e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 169 + CE_Lyso_19 OD1_Lyso_20 1 0.000000e+00 1.109332e-06 ; 0.318974 -1.109332e-06 0.000000e+00 6.417792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 170 + CE_Lyso_19 OD2_Lyso_20 1 0.000000e+00 1.109332e-06 ; 0.318974 -1.109332e-06 0.000000e+00 6.417792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 171 CE_Lyso_19 C_Lyso_20 1 0.000000e+00 3.006100e-06 ; 0.346604 -3.006100e-06 2.571300e-03 2.784738e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 172 CE_Lyso_19 O_Lyso_20 1 0.000000e+00 1.259907e-06 ; 0.322375 -1.259907e-06 1.259953e-02 6.340887e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 173 - CE_Lyso_19 N_Lyso_21 1 0.000000e+00 7.553560e-06 ; 0.374265 -7.553560e-06 3.277500e-06 3.255212e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 174 - CE_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.055189e-05 ; 0.406822 -2.055189e-05 1.348992e-03 4.226443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 175 - CE_Lyso_19 C_Lyso_21 1 0.000000e+00 8.629433e-06 ; 0.378441 -8.629433e-06 3.975075e-04 4.256747e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 179 - CE_Lyso_19 C_Lyso_22 1 0.000000e+00 7.577868e-06 ; 0.374365 -7.577868e-06 3.986775e-04 5.630325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 188 + CE_Lyso_19 N_Lyso_21 1 0.000000e+00 4.134012e-06 ; 0.355930 -4.134012e-06 3.277500e-06 3.255212e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 174 + CE_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.023145e-05 ; 0.406289 -2.023145e-05 1.348992e-03 4.226443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 175 + CE_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.957979e-05 ; 0.419356 -2.957979e-05 0.000000e+00 4.180310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 176 + CE_Lyso_19 OG1_Lyso_21 1 0.000000e+00 5.657852e-06 ; 0.365360 -5.657852e-06 0.000000e+00 1.928995e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 177 + CE_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.581763e-05 ; 0.398042 -1.581763e-05 0.000000e+00 3.443798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 178 + CE_Lyso_19 C_Lyso_21 1 0.000000e+00 7.382681e-06 ; 0.373552 -7.382681e-06 3.975075e-04 4.256747e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 179 + CE_Lyso_19 O_Lyso_21 1 0.000000e+00 5.242211e-06 ; 0.363044 -5.242211e-06 0.000000e+00 8.884245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 180 + CE_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.689639e-05 ; 0.400236 -1.689639e-05 0.000000e+00 6.171572e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 182 + CE_Lyso_19 CB_Lyso_22 1 0.000000e+00 6.985427e-06 ; 0.371834 -6.985427e-06 0.000000e+00 6.204630e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 183 + CE_Lyso_19 CG_Lyso_22 1 0.000000e+00 1.444345e-05 ; 0.395038 -1.444345e-05 0.000000e+00 1.457812e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 184 + CE_Lyso_19 CD_Lyso_22 1 0.000000e+00 4.663087e-06 ; 0.359520 -4.663087e-06 0.000000e+00 1.163834e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 185 + CE_Lyso_19 OE1_Lyso_22 1 0.000000e+00 4.362981e-06 ; 0.357532 -4.362981e-06 0.000000e+00 7.973065e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 186 + CE_Lyso_19 OE2_Lyso_22 1 0.000000e+00 4.362981e-06 ; 0.357532 -4.362981e-06 0.000000e+00 7.973065e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 187 CE_Lyso_19 N_Lyso_23 1 3.603607e-03 2.138744e-05 ; 0.425504 1.517945e-01 2.674065e-02 8.865175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 190 CE_Lyso_19 CA_Lyso_23 1 2.758563e-03 6.724847e-06 ; 0.366860 2.828938e-01 7.710364e-01 3.333795e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 191 CE_Lyso_19 C_Lyso_23 1 2.557056e-03 4.952620e-06 ; 0.353060 3.300545e-01 8.258199e-01 7.720900e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 192 @@ -18386,8 +19625,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_19 N_Lyso_24 1 3.379622e-03 1.077225e-05 ; 0.383625 2.650756e-01 2.365153e-01 1.790200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 194 CE_Lyso_19 CA_Lyso_24 1 8.846986e-03 6.059085e-05 ; 0.435781 3.229413e-01 7.201803e-01 9.340100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 195 CE_Lyso_19 CB_Lyso_24 1 4.734612e-03 5.962210e-05 ; 0.482341 9.399432e-02 8.793007e-03 1.177845e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 196 - CE_Lyso_19 CD1_Lyso_24 1 0.000000e+00 7.358780e-06 ; 0.373451 -7.358780e-06 4.999225e-04 1.272627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 198 - CE_Lyso_19 CD2_Lyso_24 1 0.000000e+00 7.358780e-06 ; 0.373451 -7.358780e-06 4.999225e-04 1.272627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 199 + CE_Lyso_19 CE1_Lyso_24 1 0.000000e+00 6.629765e-06 ; 0.370219 -6.629765e-06 0.000000e+00 1.955802e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 200 + CE_Lyso_19 CE2_Lyso_24 1 0.000000e+00 6.629765e-06 ; 0.370219 -6.629765e-06 0.000000e+00 1.955802e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 201 + CE_Lyso_19 CZ_Lyso_24 1 0.000000e+00 6.770533e-06 ; 0.370867 -6.770533e-06 0.000000e+00 2.261897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 202 + CE_Lyso_19 OH_Lyso_24 1 0.000000e+00 3.117912e-06 ; 0.347660 -3.117912e-06 0.000000e+00 3.162190e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 203 CE_Lyso_19 C_Lyso_24 1 2.797788e-03 6.851236e-06 ; 0.367135 2.856280e-01 3.512487e-01 1.061875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 204 CE_Lyso_19 O_Lyso_24 1 1.105173e-03 1.765968e-06 ; 0.341921 1.729092e-01 4.014458e-02 2.563200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 205 CE_Lyso_19 N_Lyso_25 1 2.841943e-03 8.006696e-06 ; 0.375814 2.521839e-01 1.845538e-01 5.002750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 206 @@ -18400,32 +19641,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_19 CE2_Lyso_25 1 9.697040e-04 6.968025e-07 ; 0.299280 3.373717e-01 9.506828e-01 1.395662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 213 CE_Lyso_19 CZ_Lyso_25 1 1.054244e-03 8.275670e-07 ; 0.303723 3.357525e-01 9.215180e-01 1.373985e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 214 CE_Lyso_19 OH_Lyso_25 1 8.705886e-04 6.120506e-07 ; 0.298192 3.095841e-01 8.569109e-01 2.216920e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 215 - CE_Lyso_19 C_Lyso_36 1 0.000000e+00 7.379786e-06 ; 0.373540 -7.379786e-06 4.891925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 295 - CE_Lyso_19 O_Lyso_36 1 0.000000e+00 2.298445e-06 ; 0.338937 -2.298445e-06 5.754350e-04 4.934750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 296 - CE_Lyso_19 N_Lyso_37 1 0.000000e+00 4.236054e-06 ; 0.356654 -4.236054e-06 5.318725e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 297 + CE_Lyso_19 CB_Lyso_26 1 0.000000e+00 3.248365e-05 ; 0.422641 -3.248365e-05 0.000000e+00 1.653747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 220 + CE_Lyso_19 CG2_Lyso_26 1 0.000000e+00 1.184867e-05 ; 0.388573 -1.184867e-05 0.000000e+00 1.736772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 222 CE_Lyso_19 CA_Lyso_37 1 1.252868e-02 1.637849e-04 ; 0.485357 2.395944e-01 1.448481e-01 2.848500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 298 CE_Lyso_19 CB_Lyso_37 1 3.630840e-03 3.124680e-05 ; 0.452689 1.054748e-01 1.096678e-02 4.999500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 299 - CE_Lyso_19 CG_Lyso_37 1 0.000000e+00 1.433400e-05 ; 0.394788 -1.433400e-05 1.000480e-03 9.905500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 300 - CE_Lyso_19 CD_Lyso_37 1 0.000000e+00 1.550881e-05 ; 0.397388 -1.550881e-05 5.679975e-04 3.017250e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 301 CE_Lyso_19 O_Lyso_37 1 2.416761e-03 1.262344e-05 ; 0.416541 1.156724e-01 1.334445e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 303 - CE_Lyso_19 CG_Lyso_39 1 0.000000e+00 4.191084e-05 ; 0.431712 -4.191084e-05 1.806425e-04 5.447500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 313 - CE_Lyso_19 CD1_Lyso_39 1 0.000000e+00 1.380004e-05 ; 0.393541 -1.380004e-05 3.946475e-04 7.421250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 314 - CE_Lyso_19 CD2_Lyso_39 1 0.000000e+00 1.380004e-05 ; 0.393541 -1.380004e-05 3.946475e-04 7.421250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 315 - NZ_Lyso_19 O_Lyso_20 1 0.000000e+00 2.133124e-06 ; 0.336836 -2.133124e-06 9.889475e-04 3.995063e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 173 - NZ_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.287132e-05 ; 0.410463 -2.287132e-05 3.125000e-06 2.734033e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 175 - NZ_Lyso_19 N_Lyso_23 1 0.000000e+00 1.540508e-06 ; 0.327822 -1.540508e-06 1.248288e-03 1.105467e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 190 + NZ_Lyso_19 C_Lyso_19 1 0.000000e+00 1.610282e-06 ; 0.329035 -1.610282e-06 0.000000e+00 3.482520e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 164 + NZ_Lyso_19 O_Lyso_19 1 0.000000e+00 9.322521e-07 ; 0.314384 -9.322521e-07 0.000000e+00 1.602473e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 165 + NZ_Lyso_19 N_Lyso_20 1 0.000000e+00 8.994506e-07 ; 0.313447 -8.994506e-07 0.000000e+00 1.470996e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 166 + NZ_Lyso_19 CA_Lyso_20 1 0.000000e+00 8.183054e-06 ; 0.376770 -8.183054e-06 0.000000e+00 3.121692e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 167 + NZ_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.696514e-06 ; 0.352627 -3.696514e-06 0.000000e+00 8.089317e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 168 + NZ_Lyso_19 CG_Lyso_20 1 0.000000e+00 3.118113e-06 ; 0.347662 -3.118113e-06 0.000000e+00 5.349365e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 169 + NZ_Lyso_19 OD1_Lyso_20 1 0.000000e+00 7.660829e-07 ; 0.309283 -7.660829e-07 0.000000e+00 3.719810e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 170 + NZ_Lyso_19 OD2_Lyso_20 1 0.000000e+00 7.660829e-07 ; 0.309283 -7.660829e-07 0.000000e+00 3.719810e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 171 + NZ_Lyso_19 C_Lyso_20 1 0.000000e+00 1.690745e-06 ; 0.330374 -1.690745e-06 0.000000e+00 2.149191e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 172 + NZ_Lyso_19 O_Lyso_20 1 0.000000e+00 2.085574e-06 ; 0.336203 -2.085574e-06 9.889475e-04 3.995063e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 173 + NZ_Lyso_19 N_Lyso_21 1 0.000000e+00 1.711752e-06 ; 0.330715 -1.711752e-06 0.000000e+00 3.497205e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 174 + NZ_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.064091e-05 ; 0.385107 -1.064091e-05 3.125000e-06 2.734033e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 175 + NZ_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.337677e-05 ; 0.392521 -1.337677e-05 0.000000e+00 2.290854e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 176 + NZ_Lyso_19 OG1_Lyso_21 1 0.000000e+00 3.100049e-06 ; 0.347494 -3.100049e-06 0.000000e+00 9.281482e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 177 + NZ_Lyso_19 CG2_Lyso_21 1 0.000000e+00 9.476938e-06 ; 0.381407 -9.476938e-06 0.000000e+00 2.023952e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 178 + NZ_Lyso_19 C_Lyso_21 1 0.000000e+00 2.686598e-06 ; 0.343374 -2.686598e-06 0.000000e+00 1.804052e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 179 + NZ_Lyso_19 O_Lyso_21 1 0.000000e+00 9.319187e-07 ; 0.314375 -9.319187e-07 0.000000e+00 3.317535e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 180 + NZ_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.551311e-05 ; 0.397397 -1.551311e-05 0.000000e+00 4.966032e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 182 + NZ_Lyso_19 CB_Lyso_22 1 0.000000e+00 7.599715e-06 ; 0.374455 -7.599715e-06 0.000000e+00 5.345937e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 183 + NZ_Lyso_19 CG_Lyso_22 1 0.000000e+00 8.938935e-06 ; 0.379554 -8.938935e-06 0.000000e+00 1.254541e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 184 + NZ_Lyso_19 CD_Lyso_22 1 0.000000e+00 2.120252e-06 ; 0.336666 -2.120252e-06 0.000000e+00 1.080171e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 185 + NZ_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.437894e-06 ; 0.325945 -1.437894e-06 0.000000e+00 7.105050e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 186 + NZ_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.437894e-06 ; 0.325945 -1.437894e-06 0.000000e+00 7.105050e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 187 NZ_Lyso_19 CA_Lyso_23 1 3.226188e-03 1.038896e-05 ; 0.384279 2.504651e-01 3.811284e-01 3.075680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 191 NZ_Lyso_19 C_Lyso_23 1 2.447351e-03 5.366758e-06 ; 0.360442 2.790104e-01 3.092516e-01 8.486200e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 192 NZ_Lyso_19 O_Lyso_23 1 4.056474e-04 1.323539e-07 ; 0.262380 3.108141e-01 5.702880e-01 6.815250e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 193 NZ_Lyso_19 N_Lyso_24 1 1.712220e-03 5.767133e-06 ; 0.387169 1.270864e-01 1.662215e-02 1.711800e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 194 NZ_Lyso_19 CA_Lyso_24 1 4.914339e-03 2.963472e-05 ; 0.426634 2.037368e-01 7.265279e-02 7.676625e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 195 - NZ_Lyso_19 CB_Lyso_24 1 0.000000e+00 7.092983e-06 ; 0.372308 -7.092983e-06 6.556275e-04 1.051105e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 196 - NZ_Lyso_19 CD1_Lyso_24 1 0.000000e+00 3.263597e-06 ; 0.348986 -3.263597e-06 2.690325e-04 1.072320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 198 - NZ_Lyso_19 CD2_Lyso_24 1 0.000000e+00 3.263597e-06 ; 0.348986 -3.263597e-06 2.690325e-04 1.072320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 199 + NZ_Lyso_19 CE1_Lyso_24 1 0.000000e+00 2.680941e-06 ; 0.343313 -2.680941e-06 0.000000e+00 1.778527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 200 + NZ_Lyso_19 CE2_Lyso_24 1 0.000000e+00 2.680941e-06 ; 0.343313 -2.680941e-06 0.000000e+00 1.778527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 201 + NZ_Lyso_19 CZ_Lyso_24 1 0.000000e+00 2.733053e-06 ; 0.343864 -2.733053e-06 0.000000e+00 2.028002e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 202 + NZ_Lyso_19 OH_Lyso_24 1 0.000000e+00 1.246765e-06 ; 0.322094 -1.246765e-06 0.000000e+00 2.635370e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 203 NZ_Lyso_19 C_Lyso_24 1 1.661938e-03 6.546142e-06 ; 0.397401 1.054834e-01 1.096861e-02 9.566500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 204 - NZ_Lyso_19 O_Lyso_24 1 0.000000e+00 1.100636e-06 ; 0.318765 -1.100636e-06 1.646125e-04 2.453150e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 205 NZ_Lyso_19 CA_Lyso_25 1 4.594411e-03 5.831007e-05 ; 0.482969 9.050156e-02 8.221452e-03 4.352025e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 207 - NZ_Lyso_19 CB_Lyso_25 1 0.000000e+00 6.780989e-06 ; 0.370915 -6.780989e-06 9.050675e-04 9.049500e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 208 NZ_Lyso_19 CG_Lyso_25 1 2.501551e-03 1.283745e-05 ; 0.415316 1.218653e-01 1.503329e-02 4.391925e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 209 NZ_Lyso_19 CD1_Lyso_25 1 3.088397e-03 1.242443e-05 ; 0.398802 1.919242e-01 5.788085e-02 9.259600e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 210 NZ_Lyso_19 CD2_Lyso_25 1 3.088397e-03 1.242443e-05 ; 0.398802 1.919242e-01 5.788085e-02 9.259600e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 211 @@ -18433,36 +19687,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_19 CE2_Lyso_25 1 3.095425e-03 7.531549e-06 ; 0.366742 3.180506e-01 6.554952e-01 1.332495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 213 NZ_Lyso_19 CZ_Lyso_25 1 2.754220e-03 5.870965e-06 ; 0.358744 3.230187e-01 7.459361e-01 1.490197e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 214 NZ_Lyso_19 OH_Lyso_25 1 9.807032e-04 7.981042e-07 ; 0.305553 3.012698e-01 7.297999e-01 2.215647e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 215 - NZ_Lyso_19 O_Lyso_35 1 0.000000e+00 1.189849e-06 ; 0.320842 -1.189849e-06 8.124250e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 290 - NZ_Lyso_19 C_Lyso_36 1 0.000000e+00 3.343917e-06 ; 0.349694 -3.343917e-06 2.197550e-04 2.499500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 295 - NZ_Lyso_19 O_Lyso_36 1 0.000000e+00 1.141265e-06 ; 0.319729 -1.141265e-06 1.193425e-04 4.998000e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 296 - NZ_Lyso_19 N_Lyso_37 1 0.000000e+00 1.831475e-06 ; 0.332583 -1.831475e-06 3.530800e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 297 + NZ_Lyso_19 CB_Lyso_26 1 0.000000e+00 1.334909e-05 ; 0.392453 -1.334909e-05 0.000000e+00 1.677592e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 220 NZ_Lyso_19 CA_Lyso_37 1 6.397003e-03 4.540710e-05 ; 0.438387 2.253042e-01 1.100248e-01 7.498750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 298 NZ_Lyso_19 CB_Lyso_37 1 3.601861e-03 2.022952e-05 ; 0.421609 1.603276e-01 3.151249e-02 5.193750e-05 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 299 - NZ_Lyso_19 CG_Lyso_37 1 0.000000e+00 5.633894e-06 ; 0.365231 -5.633894e-06 1.332760e-03 1.000175e-04 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 300 - NZ_Lyso_19 CD_Lyso_37 1 0.000000e+00 1.274649e-05 ; 0.390945 -1.274649e-05 3.125000e-07 2.547250e-05 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 301 NZ_Lyso_19 O_Lyso_37 1 1.437332e-03 4.781139e-06 ; 0.386363 1.080246e-01 1.151829e-02 2.232500e-06 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 303 - NZ_Lyso_19 CD1_Lyso_39 1 0.000000e+00 5.838713e-06 ; 0.366319 -5.838713e-06 3.076775e-04 4.062000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 314 - NZ_Lyso_19 CD2_Lyso_39 1 0.000000e+00 5.838713e-06 ; 0.366319 -5.838713e-06 3.076775e-04 4.062000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 315 C_Lyso_19 CG_Lyso_20 1 0.000000e+00 1.380478e-05 ; 0.393552 -1.380478e-05 9.340892e-01 9.281501e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 169 C_Lyso_19 OD1_Lyso_20 1 0.000000e+00 7.556360e-06 ; 0.374277 -7.556360e-06 2.355257e-01 3.534500e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 164 170 C_Lyso_19 OD2_Lyso_20 1 0.000000e+00 7.556360e-06 ; 0.374277 -7.556360e-06 2.355257e-01 3.534500e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 164 171 C_Lyso_19 O_Lyso_20 1 0.000000e+00 4.781420e-07 ; 0.297369 -4.781420e-07 9.995221e-01 9.523191e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 173 C_Lyso_19 N_Lyso_21 1 0.000000e+00 2.634816e-05 ; 0.415332 -2.634816e-05 9.837228e-01 9.831071e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 174 C_Lyso_19 CA_Lyso_21 1 0.000000e+00 6.128943e-05 ; 0.445604 -6.128943e-05 6.239030e-01 8.913959e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 175 - C_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.420272e-05 ; 0.394485 -1.420272e-05 5.864675e-04 3.378753e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 176 - C_Lyso_19 CG2_Lyso_21 1 0.000000e+00 5.264164e-06 ; 0.363171 -5.264164e-06 3.472375e-04 1.614586e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 164 178 + C_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.240948e-05 ; 0.390073 -1.240948e-05 5.864675e-04 3.378753e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 176 + C_Lyso_19 OG1_Lyso_21 1 0.000000e+00 8.754544e-07 ; 0.312742 -8.754544e-07 0.000000e+00 6.423432e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 164 177 + C_Lyso_19 CG2_Lyso_21 1 0.000000e+00 4.236226e-06 ; 0.356655 -4.236226e-06 3.472375e-04 1.614586e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 164 178 + C_Lyso_19 C_Lyso_21 1 0.000000e+00 1.484554e-06 ; 0.326813 -1.484554e-06 0.000000e+00 3.663157e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 179 + C_Lyso_19 O_Lyso_21 1 0.000000e+00 5.167429e-07 ; 0.299300 -5.167429e-07 0.000000e+00 3.078104e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 180 + C_Lyso_19 N_Lyso_22 1 0.000000e+00 1.752847e-06 ; 0.331369 -1.752847e-06 0.000000e+00 4.165280e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 181 + C_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.544749e-05 ; 0.397257 -1.544749e-05 0.000000e+00 4.787992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 182 + C_Lyso_19 CB_Lyso_22 1 0.000000e+00 7.038371e-06 ; 0.372068 -7.038371e-06 0.000000e+00 2.982792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 183 + C_Lyso_19 CG_Lyso_22 1 0.000000e+00 7.426437e-06 ; 0.373736 -7.426437e-06 0.000000e+00 4.453552e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 184 C_Lyso_19 N_Lyso_23 1 1.621964e-03 7.503274e-06 ; 0.408196 8.765401e-02 7.783082e-03 1.619900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 190 C_Lyso_19 CA_Lyso_23 1 8.840014e-03 6.436029e-05 ; 0.440245 3.035484e-01 4.958785e-01 3.814000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 191 C_Lyso_19 C_Lyso_23 1 5.762222e-03 3.322127e-05 ; 0.423452 2.498640e-01 1.764966e-01 1.394750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 192 - C_Lyso_19 O_Lyso_23 1 0.000000e+00 9.628402e-07 ; 0.315231 -9.628402e-07 4.916850e-04 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 193 C_Lyso_19 N_Lyso_24 1 4.634518e-03 2.075884e-05 ; 0.406007 2.586699e-01 2.090870e-01 5.340000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 194 C_Lyso_19 CA_Lyso_24 1 1.585828e-02 1.896957e-04 ; 0.478226 3.314323e-01 8.480079e-01 4.997500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 195 C_Lyso_19 C_Lyso_24 1 6.477473e-03 3.110781e-05 ; 0.410750 3.371955e-01 9.474652e-01 2.498250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 204 C_Lyso_19 O_Lyso_24 1 1.247967e-03 1.146026e-06 ; 0.311768 3.397442e-01 9.950906e-01 2.502250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 205 - C_Lyso_19 N_Lyso_25 1 0.000000e+00 2.220515e-06 ; 0.337965 -2.220515e-06 6.554250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 206 C_Lyso_19 CA_Lyso_25 1 1.680719e-02 2.271966e-04 ; 0.488073 3.108339e-01 5.705056e-01 2.093500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 207 - C_Lyso_19 C_Lyso_25 1 0.000000e+00 4.109208e-06 ; 0.355751 -4.109208e-06 3.212500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 216 C_Lyso_19 N_Lyso_26 1 1.995306e-03 1.015100e-05 ; 0.414715 9.805060e-02 9.506827e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 218 C_Lyso_19 CA_Lyso_26 1 1.402423e-02 1.946383e-04 ; 0.490221 2.526212e-01 1.861136e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 219 C_Lyso_19 CB_Lyso_26 1 9.814891e-03 7.212512e-05 ; 0.440927 3.339061e-01 8.893520e-01 5.096750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 220 @@ -18478,12 +19729,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_19 N_Lyso_21 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.224281e-01 8.193622e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 165 174 O_Lyso_19 CA_Lyso_21 1 0.000000e+00 3.645954e-05 ; 0.426728 -3.645954e-05 1.174803e-01 6.694271e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 175 O_Lyso_19 CB_Lyso_21 1 0.000000e+00 4.695722e-06 ; 0.359729 -4.695722e-06 1.444865e-03 3.600072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 176 - O_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.503784e-06 ; 0.351057 -3.503784e-06 1.290632e-03 2.281562e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 165 178 - O_Lyso_19 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 180 - O_Lyso_19 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 186 - O_Lyso_19 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 187 - O_Lyso_19 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 189 - O_Lyso_19 CA_Lyso_23 1 0.000000e+00 2.045665e-06 ; 0.335663 -2.045665e-06 1.307155e-03 9.243125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 191 + O_Lyso_19 OG1_Lyso_21 1 0.000000e+00 8.874921e-07 ; 0.313098 -8.874921e-07 0.000000e+00 1.088664e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 165 177 + O_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.478468e-06 ; 0.350845 -3.478468e-06 1.290632e-03 2.281562e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 165 178 + O_Lyso_19 C_Lyso_21 1 0.000000e+00 4.817817e-07 ; 0.297557 -4.817817e-07 0.000000e+00 2.558526e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 165 179 + O_Lyso_19 O_Lyso_21 1 0.000000e+00 7.822997e-06 ; 0.375360 -7.822997e-06 0.000000e+00 7.548156e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 180 + O_Lyso_19 N_Lyso_22 1 0.000000e+00 5.784148e-07 ; 0.302125 -5.784148e-07 0.000000e+00 5.516190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 165 181 + O_Lyso_19 CA_Lyso_22 1 0.000000e+00 2.095508e-06 ; 0.336337 -2.095508e-06 0.000000e+00 7.844555e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 182 + O_Lyso_19 CB_Lyso_22 1 0.000000e+00 6.217657e-06 ; 0.368244 -6.217657e-06 0.000000e+00 6.273945e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 183 + O_Lyso_19 CG_Lyso_22 1 0.000000e+00 2.461219e-06 ; 0.340876 -2.461219e-06 0.000000e+00 7.317857e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 184 + O_Lyso_19 CD_Lyso_22 1 0.000000e+00 8.950877e-07 ; 0.313320 -8.950877e-07 0.000000e+00 2.470442e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 165 185 + O_Lyso_19 OE1_Lyso_22 1 0.000000e+00 2.899333e-06 ; 0.345561 -2.899333e-06 0.000000e+00 5.123332e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 165 186 + O_Lyso_19 OE2_Lyso_22 1 0.000000e+00 2.899333e-06 ; 0.345561 -2.899333e-06 0.000000e+00 5.123332e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 165 187 + O_Lyso_19 O_Lyso_22 1 0.000000e+00 3.477039e-06 ; 0.350833 -3.477039e-06 0.000000e+00 4.077965e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 189 O_Lyso_19 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 193 O_Lyso_19 O_Lyso_24 1 7.624589e-03 4.354559e-05 ; 0.422787 3.337557e-01 8.867815e-01 9.680750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 205 O_Lyso_19 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 217 @@ -18673,23 +19930,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.231226e-06 ; 0.321757 -1.231226e-06 6.195245e-01 7.641960e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 166 171 N_Lyso_20 CA_Lyso_21 1 0.000000e+00 2.102377e-05 ; 0.407592 -2.102377e-05 9.999954e-01 9.998455e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 175 N_Lyso_20 CB_Lyso_21 1 0.000000e+00 6.476482e-06 ; 0.369498 -6.476482e-06 1.681785e-03 2.308744e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 176 - N_Lyso_20 C_Lyso_21 1 0.000000e+00 2.213058e-06 ; 0.337870 -2.213058e-06 2.030000e-06 2.119993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 179 - N_Lyso_20 N_Lyso_22 1 0.000000e+00 1.372768e-06 ; 0.324688 -1.372768e-06 3.833000e-05 1.579187e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 181 - N_Lyso_20 CA_Lyso_22 1 0.000000e+00 9.569406e-06 ; 0.381716 -9.569406e-06 2.573525e-04 6.603375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 182 + N_Lyso_20 OG1_Lyso_21 1 0.000000e+00 3.444725e-07 ; 0.289354 -3.444725e-07 0.000000e+00 2.244964e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 166 177 + N_Lyso_20 CG2_Lyso_21 1 0.000000e+00 1.880498e-06 ; 0.333316 -1.880498e-06 0.000000e+00 6.370750e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 166 178 + N_Lyso_20 C_Lyso_21 1 0.000000e+00 6.997270e-07 ; 0.306957 -6.997270e-07 2.030000e-06 2.119993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 179 + N_Lyso_20 O_Lyso_21 1 0.000000e+00 1.768028e-07 ; 0.273710 -1.768028e-07 0.000000e+00 8.601628e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 180 + N_Lyso_20 N_Lyso_22 1 0.000000e+00 8.875558e-07 ; 0.313100 -8.875558e-07 3.833000e-05 1.579187e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 181 N_Lyso_20 N_Lyso_23 1 3.409299e-03 1.125327e-05 ; 0.385865 2.582211e-01 2.072889e-01 1.071500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 190 N_Lyso_20 CA_Lyso_23 1 6.074692e-03 2.852839e-05 ; 0.409222 3.233787e-01 7.262667e-01 1.841000e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 166 191 N_Lyso_20 C_Lyso_23 1 4.556592e-03 1.716524e-05 ; 0.394459 3.023921e-01 4.849666e-01 2.398500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 192 - N_Lyso_20 O_Lyso_23 1 0.000000e+00 5.169790e-07 ; 0.299311 -5.169790e-07 8.696350e-04 7.235000e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 193 N_Lyso_20 N_Lyso_24 1 2.770526e-03 5.737397e-06 ; 0.357020 3.344641e-01 8.989531e-01 2.500500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 194 N_Lyso_20 CA_Lyso_24 1 7.013823e-03 3.626631e-05 ; 0.415839 3.391144e-01 9.831034e-01 5.002000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 195 N_Lyso_20 CB_Lyso_24 1 4.572198e-03 3.461729e-05 ; 0.443127 1.509722e-01 2.632086e-02 2.636000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 166 196 - N_Lyso_20 CE1_Lyso_24 1 0.000000e+00 2.250492e-06 ; 0.338342 -2.250492e-06 5.755000e-05 6.437500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 200 - N_Lyso_20 CE2_Lyso_24 1 0.000000e+00 2.250492e-06 ; 0.338342 -2.250492e-06 5.755000e-05 6.437500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 201 N_Lyso_20 C_Lyso_24 1 2.944372e-03 6.389931e-06 ; 0.359819 3.391793e-01 9.843308e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 204 N_Lyso_20 O_Lyso_24 1 3.749151e-04 1.034373e-07 ; 0.255147 3.397259e-01 9.947386e-01 5.000250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 205 - N_Lyso_20 N_Lyso_25 1 0.000000e+00 1.173069e-06 ; 0.320462 -1.173069e-06 1.555950e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 206 N_Lyso_20 CA_Lyso_25 1 1.217216e-02 1.260417e-04 ; 0.466865 2.938739e-01 4.116474e-01 1.856500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 207 - N_Lyso_20 C_Lyso_25 1 0.000000e+00 1.840241e-06 ; 0.332715 -1.840241e-06 3.411650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 216 N_Lyso_20 CA_Lyso_26 1 1.090809e-02 1.174842e-04 ; 0.469936 2.531967e-01 1.881861e-01 2.930000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 219 N_Lyso_20 CB_Lyso_26 1 5.830516e-03 2.517586e-05 ; 0.403533 3.375745e-01 9.544002e-01 5.174000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 220 N_Lyso_20 OG1_Lyso_26 1 7.593031e-04 4.321643e-07 ; 0.287876 3.335197e-01 8.827636e-01 2.499000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 166 221 @@ -18703,14 +19957,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.656759e-05 ; 0.415620 -2.656759e-05 9.993698e-01 5.205259e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 182 CA_Lyso_20 CB_Lyso_22 1 0.000000e+00 4.665550e-05 ; 0.435587 -4.665550e-05 6.142454e-01 1.664385e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 183 CA_Lyso_20 CG_Lyso_22 1 0.000000e+00 3.120699e-04 ; 0.510334 -3.120699e-04 1.794218e-02 1.711121e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 184 - CA_Lyso_20 CD_Lyso_22 1 0.000000e+00 1.614129e-05 ; 0.398714 -1.614129e-05 9.032500e-06 1.663738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 185 - CA_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.506478e-06 ; 0.327213 -1.506478e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 186 - CA_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.506478e-06 ; 0.327213 -1.506478e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 187 + CA_Lyso_20 CD_Lyso_22 1 0.000000e+00 6.022611e-06 ; 0.367267 -6.022611e-06 9.032500e-06 1.663738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 185 + CA_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.127186e-06 ; 0.319399 -1.127186e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 186 + CA_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.127186e-06 ; 0.319399 -1.127186e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 187 CA_Lyso_20 C_Lyso_22 1 7.969952e-03 1.052046e-04 ; 0.486142 1.509443e-01 7.311889e-01 4.004909e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 188 + CA_Lyso_20 O_Lyso_22 1 0.000000e+00 2.729178e-06 ; 0.343824 -2.729178e-06 0.000000e+00 4.055530e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 189 CA_Lyso_20 N_Lyso_23 1 4.035467e-03 1.911312e-05 ; 0.409801 2.130081e-01 9.954833e-01 1.651700e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 190 CA_Lyso_20 CA_Lyso_23 1 7.527589e-03 7.212249e-05 ; 0.460860 1.964179e-01 9.964590e-01 2.275099e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 191 CA_Lyso_20 C_Lyso_23 1 1.454125e-02 1.589449e-04 ; 0.471094 3.325807e-01 8.669562e-01 1.336495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 192 - CA_Lyso_20 O_Lyso_23 1 0.000000e+00 5.504520e-06 ; 0.364524 -5.504520e-06 2.225775e-04 1.869417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 193 + CA_Lyso_20 O_Lyso_23 1 0.000000e+00 4.318789e-06 ; 0.357229 -4.318789e-06 2.225775e-04 1.869417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 193 CA_Lyso_20 N_Lyso_24 1 7.410244e-03 4.051430e-05 ; 0.419723 3.388415e-01 9.779549e-01 7.750250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 194 CA_Lyso_20 CA_Lyso_24 1 1.798870e-02 2.383375e-04 ; 0.486443 3.394275e-01 9.890448e-01 9.035600e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 195 CA_Lyso_20 CB_Lyso_24 1 2.448759e-02 4.736195e-04 ; 0.518100 3.165212e-01 6.452174e-01 1.460655e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 196 @@ -18720,23 +19975,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_20 CE1_Lyso_24 1 5.319566e-03 4.178854e-05 ; 0.445858 1.692915e-01 3.744500e-02 1.438875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 200 CA_Lyso_20 CE2_Lyso_24 1 5.319566e-03 4.178854e-05 ; 0.445858 1.692915e-01 3.744500e-02 1.438875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 201 CA_Lyso_20 CZ_Lyso_24 1 6.822818e-03 7.571619e-05 ; 0.472285 1.537017e-01 2.774027e-02 8.257750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 202 - CA_Lyso_20 OH_Lyso_24 1 0.000000e+00 6.343063e-06 ; 0.368857 -6.343063e-06 7.207300e-04 1.306850e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 203 CA_Lyso_20 C_Lyso_24 1 1.170172e-02 1.010402e-04 ; 0.452940 3.388017e-01 9.772051e-01 6.867250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 204 CA_Lyso_20 O_Lyso_24 1 2.691282e-03 5.332422e-06 ; 0.354400 3.395737e-01 9.918306e-01 1.592450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 205 - CA_Lyso_20 N_Lyso_25 1 0.000000e+00 9.576423e-06 ; 0.381739 -9.576423e-06 2.557975e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 206 CA_Lyso_20 CA_Lyso_25 1 3.251602e-02 1.050030e-03 ; 0.564310 2.517289e-01 1.829453e-01 1.712750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 207 - CA_Lyso_20 C_Lyso_25 1 0.000000e+00 2.486141e-05 ; 0.413327 -2.486141e-05 3.870000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 216 - CA_Lyso_20 N_Lyso_26 1 0.000000e+00 8.424569e-06 ; 0.377684 -8.424569e-06 6.917600e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 218 + CA_Lyso_20 OH_Lyso_25 1 0.000000e+00 5.991154e-06 ; 0.367107 -5.991154e-06 0.000000e+00 1.928225e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 215 CA_Lyso_20 CA_Lyso_26 1 3.795166e-02 1.151361e-03 ; 0.558466 3.127446e-01 5.918717e-01 1.078650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 219 CA_Lyso_20 CB_Lyso_26 1 1.315806e-02 1.275881e-04 ; 0.461781 3.392453e-01 9.855822e-01 5.295175e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 220 CA_Lyso_20 OG1_Lyso_26 1 3.635973e-03 9.789057e-06 ; 0.372981 3.376296e-01 9.554124e-01 1.479550e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 221 CA_Lyso_20 CG2_Lyso_26 1 8.255105e-03 5.077527e-05 ; 0.428044 3.355312e-01 9.176018e-01 5.641950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 167 222 - CA_Lyso_20 CG_Lyso_32 1 0.000000e+00 7.364831e-05 ; 0.452477 -7.364831e-05 6.425025e-04 5.555000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 262 CB_Lyso_20 CA_Lyso_21 1 0.000000e+00 1.531418e-05 ; 0.396970 -1.531418e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 175 CB_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.042950e-05 ; 0.384464 -1.042950e-05 9.999620e-01 9.023906e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 176 CB_Lyso_20 OG1_Lyso_21 1 1.836651e-03 6.649403e-06 ; 0.391856 1.268266e-01 5.528976e-01 4.816795e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 177 CB_Lyso_20 CG2_Lyso_21 1 0.000000e+00 2.291014e-05 ; 0.410521 -2.291014e-05 2.326483e-01 1.142433e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 178 CB_Lyso_20 C_Lyso_21 1 0.000000e+00 5.845764e-06 ; 0.366356 -5.845764e-06 9.866058e-01 7.535019e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 179 + CB_Lyso_20 O_Lyso_21 1 0.000000e+00 2.083597e-06 ; 0.336177 -2.083597e-06 0.000000e+00 3.440178e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 180 CB_Lyso_20 N_Lyso_22 1 1.088401e-03 3.239186e-06 ; 0.379264 9.142857e-02 9.845825e-01 1.695064e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 181 CB_Lyso_20 CA_Lyso_22 1 3.260363e-03 3.404824e-05 ; 0.467525 7.805079e-02 9.778435e-01 2.177715e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 182 CB_Lyso_20 CB_Lyso_22 1 3.740532e-03 3.789398e-05 ; 0.465164 9.230739e-02 7.163282e-01 1.212556e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 183 @@ -18745,10 +19997,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.821958e-06 ; 0.332439 -1.821958e-06 2.205775e-03 1.621057e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 168 186 CB_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.821958e-06 ; 0.332439 -1.821958e-06 2.205775e-03 1.621057e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 168 187 CB_Lyso_20 C_Lyso_22 1 0.000000e+00 9.944320e-06 ; 0.382940 -9.944320e-06 7.075452e-02 4.969850e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 188 - CB_Lyso_20 O_Lyso_22 1 0.000000e+00 4.307534e-06 ; 0.357151 -4.307534e-06 3.636325e-04 5.276117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 189 + CB_Lyso_20 O_Lyso_22 1 0.000000e+00 3.883339e-06 ; 0.354079 -3.883339e-06 3.636325e-04 5.276117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 189 CB_Lyso_20 N_Lyso_23 1 4.084669e-03 2.172132e-05 ; 0.417787 1.920294e-01 8.053063e-01 2.000677e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 190 CB_Lyso_20 CA_Lyso_23 1 8.303626e-03 1.134335e-04 ; 0.488929 1.519617e-01 5.864453e-01 3.149834e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 191 CB_Lyso_20 C_Lyso_23 1 4.403677e-03 3.507672e-05 ; 0.446890 1.382140e-01 8.011631e-02 5.606225e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 192 + CB_Lyso_20 O_Lyso_23 1 0.000000e+00 2.353448e-06 ; 0.339606 -2.353448e-06 0.000000e+00 4.313185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 193 CB_Lyso_20 N_Lyso_24 1 5.128866e-03 1.958993e-05 ; 0.395368 3.356988e-01 9.205663e-01 1.020460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 194 CB_Lyso_20 CA_Lyso_24 1 1.005594e-02 8.457927e-05 ; 0.450962 2.988972e-01 9.690190e-01 3.079335e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 195 CB_Lyso_20 CB_Lyso_24 1 8.360494e-03 5.811837e-05 ; 0.436865 3.006703e-01 8.551859e-01 2.626440e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 196 @@ -18762,17 +20015,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_20 C_Lyso_24 1 7.938954e-03 4.727781e-05 ; 0.425744 3.332800e-01 8.787010e-01 4.563750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 204 CB_Lyso_20 O_Lyso_24 1 1.934804e-03 2.760971e-06 ; 0.335535 3.389629e-01 9.802408e-01 7.004350e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 205 CB_Lyso_20 CA_Lyso_25 1 1.529424e-02 3.151300e-04 ; 0.523593 1.855693e-01 5.121852e-02 6.431025e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 207 + CB_Lyso_20 CE1_Lyso_25 1 0.000000e+00 6.383556e-06 ; 0.369053 -6.383556e-06 0.000000e+00 1.516622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 212 + CB_Lyso_20 CE2_Lyso_25 1 0.000000e+00 6.383556e-06 ; 0.369053 -6.383556e-06 0.000000e+00 1.516622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 213 + CB_Lyso_20 CZ_Lyso_25 1 0.000000e+00 6.635065e-06 ; 0.370243 -6.635065e-06 0.000000e+00 1.966540e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 214 + CB_Lyso_20 OH_Lyso_25 1 0.000000e+00 3.076073e-06 ; 0.347269 -3.076073e-06 0.000000e+00 2.866020e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 215 CB_Lyso_20 CA_Lyso_26 1 2.459940e-02 4.886281e-04 ; 0.520406 3.096070e-01 5.571941e-01 3.407000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 219 CB_Lyso_20 CB_Lyso_26 1 6.718904e-03 3.326458e-05 ; 0.412839 3.392772e-01 9.861886e-01 1.164232e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 220 CB_Lyso_20 OG1_Lyso_26 1 1.823650e-03 2.465412e-06 ; 0.332525 3.372357e-01 9.481971e-01 4.084275e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 221 CB_Lyso_20 CG2_Lyso_26 1 2.848799e-03 6.088424e-06 ; 0.358900 3.332411e-01 9.685192e-01 1.589357e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 222 CB_Lyso_20 CA_Lyso_30 1 7.125470e-03 7.187259e-05 ; 0.464827 1.766053e-01 4.310377e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 246 - CB_Lyso_20 O_Lyso_30 1 0.000000e+00 2.275148e-06 ; 0.338650 -2.275148e-06 6.206350e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 248 - CB_Lyso_20 CB_Lyso_32 1 0.000000e+00 2.495445e-05 ; 0.413456 -2.495445e-05 2.555000e-05 6.300000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 261 CB_Lyso_20 CG_Lyso_32 1 9.270670e-03 1.591111e-04 ; 0.507884 1.350398e-01 1.937105e-02 1.067400e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 262 CB_Lyso_20 CD1_Lyso_32 1 4.078878e-03 2.783089e-05 ; 0.435510 1.494494e-01 2.556079e-02 9.995250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 263 CB_Lyso_20 CD2_Lyso_32 1 4.078878e-03 2.783089e-05 ; 0.435510 1.494494e-01 2.556079e-02 9.995250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 264 - CB_Lyso_20 NE2_Lyso_141 1 0.000000e+00 7.251996e-06 ; 0.372997 -7.251996e-06 4.276300e-04 0.000000e+00 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 168 1112 CG_Lyso_20 O_Lyso_20 1 0.000000e+00 4.184242e-06 ; 0.356288 -4.184242e-06 9.723181e-01 6.133213e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 173 CG_Lyso_20 N_Lyso_21 1 0.000000e+00 9.816461e-07 ; 0.315740 -9.816461e-07 9.999945e-01 7.639336e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 174 CG_Lyso_20 CA_Lyso_21 1 0.000000e+00 8.008087e-06 ; 0.376092 -8.008087e-06 9.995034e-01 3.145791e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 175 @@ -18780,6 +20034,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OG1_Lyso_21 1 9.989581e-04 1.948458e-06 ; 0.353474 1.280393e-01 1.872993e-01 1.594098e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 177 CG_Lyso_20 CG2_Lyso_21 1 0.000000e+00 6.047974e-06 ; 0.367396 -6.047974e-06 3.697374e-02 2.174662e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 178 CG_Lyso_20 C_Lyso_21 1 1.906458e-03 8.740651e-06 ; 0.407586 1.039562e-01 8.688655e-01 1.175420e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 179 + CG_Lyso_20 O_Lyso_21 1 0.000000e+00 7.717614e-07 ; 0.309474 -7.717614e-07 0.000000e+00 9.584918e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 180 CG_Lyso_20 N_Lyso_22 1 9.269445e-04 1.097656e-06 ; 0.325264 1.956957e-01 9.377950e-01 2.171123e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 181 CG_Lyso_20 CA_Lyso_22 1 2.346881e-03 8.175321e-06 ; 0.389346 1.684292e-01 9.344345e-01 3.655867e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 182 CG_Lyso_20 CB_Lyso_22 1 1.851734e-03 4.674416e-06 ; 0.368999 1.833875e-01 9.275699e-01 2.721337e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 183 @@ -18788,6 +20043,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OE1_Lyso_22 1 0.000000e+00 7.210798e-07 ; 0.307727 -7.210798e-07 2.957210e-03 4.900480e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 169 186 CG_Lyso_20 OE2_Lyso_22 1 0.000000e+00 7.210798e-07 ; 0.307727 -7.210798e-07 2.957210e-03 4.900480e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 169 187 CG_Lyso_20 C_Lyso_22 1 5.072492e-03 2.433034e-05 ; 0.410665 2.643836e-01 8.203366e-01 5.064607e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 188 + CG_Lyso_20 O_Lyso_22 1 0.000000e+00 4.163558e-07 ; 0.293960 -4.163558e-07 0.000000e+00 9.570897e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 189 CG_Lyso_20 N_Lyso_23 1 2.318384e-03 4.802508e-06 ; 0.357037 2.797967e-01 8.724491e-01 4.003930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 190 CG_Lyso_20 CA_Lyso_23 1 6.125200e-03 4.098530e-05 ; 0.434095 2.288508e-01 8.518159e-01 1.041948e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 191 CG_Lyso_20 C_Lyso_23 1 6.971114e-03 3.734766e-05 ; 0.418305 3.252977e-01 7.535870e-01 9.682650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 192 @@ -18803,18 +20059,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OH_Lyso_24 1 4.353936e-04 3.204532e-07 ; 0.300479 1.478902e-01 4.189572e-02 2.433635e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 203 CG_Lyso_20 C_Lyso_24 1 4.314789e-03 1.401123e-05 ; 0.384816 3.321873e-01 8.604180e-01 1.368750e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 204 CG_Lyso_20 O_Lyso_24 1 1.284835e-03 1.241105e-06 ; 0.314408 3.325265e-01 8.660525e-01 3.074050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 205 - CG_Lyso_20 N_Lyso_25 1 0.000000e+00 2.100201e-06 ; 0.336399 -2.100201e-06 1.104575e-04 5.525000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 206 + CG_Lyso_20 OH_Lyso_25 1 0.000000e+00 1.208715e-06 ; 0.321263 -1.208715e-06 0.000000e+00 2.112150e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 215 CG_Lyso_20 CB_Lyso_26 1 1.129066e-02 9.829665e-05 ; 0.453562 3.242202e-01 7.381233e-01 1.127497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 220 CG_Lyso_20 OG1_Lyso_26 1 2.056511e-03 3.559563e-06 ; 0.346506 2.970335e-01 4.374515e-01 4.760475e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 221 CG_Lyso_20 CG2_Lyso_26 1 3.055906e-03 7.342143e-06 ; 0.365971 3.179781e-01 6.560299e-01 1.444075e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 222 - CG_Lyso_20 N_Lyso_30 1 0.000000e+00 2.211412e-06 ; 0.337849 -2.211412e-06 6.818250e-05 2.052000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 245 CG_Lyso_20 CA_Lyso_30 1 2.345163e-03 1.064445e-05 ; 0.406904 1.291704e-01 1.730227e-02 4.620250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 246 - CG_Lyso_20 C_Lyso_30 1 0.000000e+00 3.053806e-06 ; 0.347059 -3.053806e-06 4.579925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 247 - CG_Lyso_20 CB_Lyso_32 1 0.000000e+00 7.284647e-06 ; 0.373136 -7.284647e-06 5.397075e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 261 CG_Lyso_20 CG_Lyso_32 1 6.896651e-03 6.777607e-05 ; 0.462814 1.754446e-01 4.215172e-02 6.305250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 262 CG_Lyso_20 CD1_Lyso_32 1 2.483426e-03 9.118801e-06 ; 0.392779 1.690849e-01 3.729642e-02 1.143525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 263 CG_Lyso_20 CD2_Lyso_32 1 2.483426e-03 9.118801e-06 ; 0.392779 1.690849e-01 3.729642e-02 1.143525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 264 - CG_Lyso_20 NE2_Lyso_141 1 0.000000e+00 2.915582e-06 ; 0.345722 -2.915582e-06 4.995500e-04 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 169 1112 OD1_Lyso_20 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 170 170 OD1_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 170 171 OD1_Lyso_20 C_Lyso_20 1 0.000000e+00 2.834448e-07 ; 0.284690 -2.834448e-07 8.332650e-01 4.972676e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 172 @@ -18851,8 +20103,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 OH_Lyso_24 1 3.196644e-04 1.764430e-07 ; 0.286408 1.447853e-01 3.162994e-02 1.950437e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 170 203 OD1_Lyso_20 C_Lyso_24 1 2.285396e-03 4.397116e-06 ; 0.352669 2.969579e-01 4.368155e-01 7.867250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 204 OD1_Lyso_20 O_Lyso_24 1 1.162700e-03 1.022343e-06 ; 0.309520 3.305817e-01 8.342402e-01 1.429077e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 205 - OD1_Lyso_20 O_Lyso_25 1 0.000000e+00 2.719504e-06 ; 0.343722 -2.719504e-06 6.578250e-04 2.214450e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 217 - OD1_Lyso_20 CA_Lyso_26 1 0.000000e+00 5.630925e-06 ; 0.365215 -5.630925e-06 1.743250e-05 2.480725e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 219 + OD1_Lyso_20 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 217 OD1_Lyso_20 CB_Lyso_26 1 4.769815e-03 2.656348e-05 ; 0.421015 2.141204e-01 8.872130e-02 7.498275e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 220 OD1_Lyso_20 OG1_Lyso_26 1 1.309169e-03 1.742349e-06 ; 0.331658 2.459216e-01 1.636022e-01 4.571925e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 170 221 OD1_Lyso_20 CG2_Lyso_26 1 1.045458e-03 1.072651e-06 ; 0.317584 2.547386e-01 1.938531e-01 9.448775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 222 @@ -18860,12 +20111,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 232 OD1_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 236 OD1_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 244 - OD1_Lyso_20 N_Lyso_30 1 0.000000e+00 5.934553e-07 ; 0.302772 -5.934553e-07 4.567750e-05 1.535500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 170 245 OD1_Lyso_20 CA_Lyso_30 1 6.279869e-04 8.077531e-07 ; 0.329778 1.220570e-01 1.508885e-02 2.833250e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 170 246 - OD1_Lyso_20 C_Lyso_30 1 0.000000e+00 6.991062e-07 ; 0.306934 -6.991062e-07 1.077812e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 247 OD1_Lyso_20 O_Lyso_30 1 1.853620e-03 6.506321e-06 ; 0.389839 1.320219e-01 1.827817e-02 6.914250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 248 OD1_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 258 - OD1_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.054866e-06 ; 0.355357 -4.054866e-06 3.743450e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 260 OD1_Lyso_20 CG_Lyso_32 1 2.255620e-03 6.815104e-06 ; 0.380220 1.866377e-01 5.228240e-02 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 262 OD1_Lyso_20 CD1_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 263 OD1_Lyso_20 CD2_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 264 @@ -18966,7 +20214,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 788 OD1_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 796 OD1_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 803 - OD1_Lyso_20 O_Lyso_104 1 0.000000e+00 2.752186e-06 ; 0.344064 -2.752186e-06 4.643675e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 170 814 + OD1_Lyso_20 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 814 OD1_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 820 OD1_Lyso_20 O_Lyso_105 1 1.237123e-03 4.127022e-06 ; 0.386548 9.271054e-02 1.740570e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 170 823 OD1_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 831 @@ -19016,7 +20264,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1102 OD1_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1105 OD1_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1111 - OD1_Lyso_20 NE2_Lyso_141 1 0.000000e+00 9.349410e-07 ; 0.314460 -9.349410e-07 7.768250e-05 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 170 1112 OD1_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1114 OD1_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1121 OD1_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1128 @@ -19078,8 +20325,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 OH_Lyso_24 1 3.196644e-04 1.764430e-07 ; 0.286408 1.447853e-01 3.162994e-02 1.950437e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 171 203 OD2_Lyso_20 C_Lyso_24 1 2.285396e-03 4.397116e-06 ; 0.352669 2.969579e-01 4.368155e-01 7.867250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 171 204 OD2_Lyso_20 O_Lyso_24 1 1.162700e-03 1.022343e-06 ; 0.309520 3.305817e-01 8.342402e-01 1.429077e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 205 - OD2_Lyso_20 O_Lyso_25 1 0.000000e+00 2.719504e-06 ; 0.343722 -2.719504e-06 6.578250e-04 2.214450e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 217 - OD2_Lyso_20 CA_Lyso_26 1 0.000000e+00 5.630925e-06 ; 0.365215 -5.630925e-06 1.743250e-05 2.480725e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 219 + OD2_Lyso_20 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 217 OD2_Lyso_20 CB_Lyso_26 1 4.769815e-03 2.656348e-05 ; 0.421015 2.141204e-01 8.872130e-02 7.498275e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 220 OD2_Lyso_20 OG1_Lyso_26 1 1.309169e-03 1.742349e-06 ; 0.331658 2.459216e-01 1.636022e-01 4.571925e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 171 221 OD2_Lyso_20 CG2_Lyso_26 1 1.045458e-03 1.072651e-06 ; 0.317584 2.547386e-01 1.938531e-01 9.448775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 222 @@ -19087,12 +20333,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 232 OD2_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 236 OD2_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 244 - OD2_Lyso_20 N_Lyso_30 1 0.000000e+00 5.934553e-07 ; 0.302772 -5.934553e-07 4.567750e-05 1.535500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 171 245 OD2_Lyso_20 CA_Lyso_30 1 6.279869e-04 8.077531e-07 ; 0.329778 1.220570e-01 1.508885e-02 2.833250e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 171 246 - OD2_Lyso_20 C_Lyso_30 1 0.000000e+00 6.991062e-07 ; 0.306934 -6.991062e-07 1.077812e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 171 247 OD2_Lyso_20 O_Lyso_30 1 1.853620e-03 6.506321e-06 ; 0.389839 1.320219e-01 1.827817e-02 6.914250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 248 OD2_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 258 - OD2_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.054866e-06 ; 0.355357 -4.054866e-06 3.743450e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 260 OD2_Lyso_20 CG_Lyso_32 1 2.255620e-03 6.815104e-06 ; 0.380220 1.866377e-01 5.228240e-02 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 262 OD2_Lyso_20 CD1_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 263 OD2_Lyso_20 CD2_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 264 @@ -19193,7 +20436,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 788 OD2_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 796 OD2_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 803 - OD2_Lyso_20 O_Lyso_104 1 0.000000e+00 2.752186e-06 ; 0.344064 -2.752186e-06 4.643675e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 171 814 + OD2_Lyso_20 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 814 OD2_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 820 OD2_Lyso_20 O_Lyso_105 1 1.237123e-03 4.127022e-06 ; 0.386548 9.271054e-02 1.740570e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 171 823 OD2_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 831 @@ -19243,7 +20486,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1102 OD2_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1105 OD2_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1111 - OD2_Lyso_20 NE2_Lyso_141 1 0.000000e+00 9.349410e-07 ; 0.314460 -9.349410e-07 7.768250e-05 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 171 1112 OD2_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1114 OD2_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1121 OD2_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1128 @@ -19277,21 +20519,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_20 CA_Lyso_22 1 0.000000e+00 4.264762e-06 ; 0.356855 -4.264762e-06 9.999573e-01 9.244294e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 172 182 C_Lyso_20 CB_Lyso_22 1 0.000000e+00 1.210310e-05 ; 0.389261 -1.210310e-05 5.399880e-01 2.920589e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 183 C_Lyso_20 CG_Lyso_22 1 0.000000e+00 5.308977e-06 ; 0.363427 -5.308977e-06 3.633787e-03 2.393287e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 184 - C_Lyso_20 OE1_Lyso_22 1 0.000000e+00 8.686269e-07 ; 0.312538 -8.686269e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 186 - C_Lyso_20 OE2_Lyso_22 1 0.000000e+00 8.686269e-07 ; 0.312538 -8.686269e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 187 + C_Lyso_20 CD_Lyso_22 1 0.000000e+00 9.374052e-07 ; 0.314529 -9.374052e-07 0.000000e+00 9.914337e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 185 + C_Lyso_20 OE1_Lyso_22 1 0.000000e+00 7.551350e-07 ; 0.308912 -7.551350e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 186 + C_Lyso_20 OE2_Lyso_22 1 0.000000e+00 7.551350e-07 ; 0.308912 -7.551350e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 187 C_Lyso_20 C_Lyso_22 1 2.616463e-03 1.186478e-05 ; 0.406840 1.442480e-01 9.828850e-01 6.123876e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 188 + C_Lyso_20 O_Lyso_22 1 0.000000e+00 5.478522e-07 ; 0.300761 -5.478522e-07 0.000000e+00 4.076927e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 172 189 C_Lyso_20 N_Lyso_23 1 1.112605e-03 1.563138e-06 ; 0.334664 1.979814e-01 9.984997e-01 2.212191e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 172 190 C_Lyso_20 CA_Lyso_23 1 3.650296e-03 1.552897e-05 ; 0.402534 2.145129e-01 9.961792e-01 1.605680e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 191 C_Lyso_20 C_Lyso_23 1 6.199606e-03 3.981094e-05 ; 0.431128 2.413603e-01 1.498547e-01 2.773500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 192 C_Lyso_20 N_Lyso_24 1 4.730611e-03 2.071338e-05 ; 0.404472 2.700993e-01 2.605204e-01 4.935000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 172 194 C_Lyso_20 CA_Lyso_24 1 1.187102e-02 1.558073e-04 ; 0.485680 2.261146e-01 1.117539e-01 1.071550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 172 195 - C_Lyso_20 CD1_Lyso_24 1 0.000000e+00 3.085308e-06 ; 0.347356 -3.085308e-06 4.230700e-04 4.979175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 198 - C_Lyso_20 CD2_Lyso_24 1 0.000000e+00 3.085308e-06 ; 0.347356 -3.085308e-06 4.230700e-04 4.979175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 199 - C_Lyso_20 CE1_Lyso_24 1 0.000000e+00 3.412276e-06 ; 0.350284 -3.412276e-06 1.857350e-04 9.086575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 200 - C_Lyso_20 CE2_Lyso_24 1 0.000000e+00 3.412276e-06 ; 0.350284 -3.412276e-06 1.857350e-04 9.086575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 201 - C_Lyso_20 C_Lyso_24 1 0.000000e+00 2.693977e-06 ; 0.343452 -2.693977e-06 1.133205e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 204 C_Lyso_20 O_Lyso_24 1 2.108225e-03 6.599161e-06 ; 0.382468 1.683779e-01 3.679250e-02 6.060250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 172 205 - C_Lyso_20 CG2_Lyso_26 1 0.000000e+00 6.056347e-06 ; 0.367438 -6.056347e-06 2.285000e-04 1.844750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 172 222 O_Lyso_20 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 173 O_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.335348e-05 ; 0.392464 -1.335348e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 176 O_Lyso_20 OG1_Lyso_21 1 0.000000e+00 1.467400e-06 ; 0.326497 -1.467400e-06 2.087945e-03 6.774989e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 173 177 @@ -19301,8 +20539,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_20 N_Lyso_22 1 0.000000e+00 7.540259e-07 ; 0.308875 -7.540259e-07 9.990548e-01 8.626855e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 181 O_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.604712e-06 ; 0.342489 -2.604712e-06 9.979898e-01 7.147352e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 182 O_Lyso_20 CB_Lyso_22 1 0.000000e+00 2.135707e-05 ; 0.408127 -2.135707e-05 2.276569e-02 3.017809e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 173 183 - O_Lyso_20 OE1_Lyso_22 1 0.000000e+00 6.294168e-06 ; 0.368619 -6.294168e-06 2.774850e-04 7.442184e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 186 - O_Lyso_20 OE2_Lyso_22 1 0.000000e+00 6.294168e-06 ; 0.368619 -6.294168e-06 2.774850e-04 7.442184e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 187 + O_Lyso_20 CG_Lyso_22 1 0.000000e+00 4.669085e-06 ; 0.359558 -4.669085e-06 0.000000e+00 2.798761e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 173 184 + O_Lyso_20 CD_Lyso_22 1 0.000000e+00 5.583670e-07 ; 0.301238 -5.583670e-07 0.000000e+00 4.423976e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 185 + O_Lyso_20 OE1_Lyso_22 1 0.000000e+00 4.843347e-06 ; 0.360658 -4.843347e-06 0.000000e+00 7.269467e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 186 + O_Lyso_20 OE2_Lyso_22 1 0.000000e+00 4.843347e-06 ; 0.360658 -4.843347e-06 0.000000e+00 7.269467e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 187 O_Lyso_20 C_Lyso_22 1 1.147071e-03 2.077458e-06 ; 0.349133 1.583392e-01 9.703251e-01 4.609784e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 188 O_Lyso_20 O_Lyso_22 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.600242e-01 1.267560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 189 O_Lyso_20 N_Lyso_23 1 2.410838e-04 7.520465e-08 ; 0.260423 1.932108e-01 9.979496e-01 2.423545e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 190 @@ -19311,9 +20551,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_20 O_Lyso_23 1 2.644372e-03 1.621706e-05 ; 0.427834 1.077986e-01 7.875577e-02 9.894923e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 193 O_Lyso_20 N_Lyso_24 1 1.028865e-03 9.387786e-07 ; 0.311435 2.818991e-01 3.269282e-01 2.715300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 194 O_Lyso_20 CA_Lyso_24 1 3.220779e-03 1.253931e-05 ; 0.396630 2.068180e-01 7.709063e-02 9.208150e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 195 - O_Lyso_20 CG_Lyso_24 1 0.000000e+00 9.367326e-07 ; 0.314510 -9.367326e-07 6.044950e-04 5.616200e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 197 - O_Lyso_20 CD1_Lyso_24 1 0.000000e+00 8.796444e-07 ; 0.312866 -8.796444e-07 1.039172e-03 1.576775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 198 - O_Lyso_20 CD2_Lyso_24 1 0.000000e+00 8.796444e-07 ; 0.312866 -8.796444e-07 1.039172e-03 1.576775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 199 + O_Lyso_20 CE1_Lyso_24 1 0.000000e+00 8.317213e-07 ; 0.311409 -8.317213e-07 0.000000e+00 1.496402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 200 + O_Lyso_20 CE2_Lyso_24 1 0.000000e+00 8.317213e-07 ; 0.311409 -8.317213e-07 0.000000e+00 1.496402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 201 O_Lyso_20 C_Lyso_24 1 9.828773e-04 2.982704e-06 ; 0.380497 8.097081e-02 6.843847e-03 2.755000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 204 O_Lyso_20 O_Lyso_24 1 3.672022e-03 1.087679e-05 ; 0.378965 3.099200e-01 5.605601e-01 1.270410e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 205 O_Lyso_20 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 217 @@ -19499,11 +20738,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_21 CA_Lyso_22 1 0.000000e+00 4.201419e-06 ; 0.356410 -4.201419e-06 9.999737e-01 9.998818e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 174 182 N_Lyso_21 CB_Lyso_22 1 0.000000e+00 5.372237e-06 ; 0.363786 -5.372237e-06 4.086888e-01 2.143187e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 183 N_Lyso_21 CG_Lyso_22 1 0.000000e+00 3.071522e-05 ; 0.420674 -3.071522e-05 1.777946e-02 1.226622e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 184 - N_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.592855e-06 ; 0.328737 -1.592855e-06 9.977975e-04 9.082375e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 174 185 N_Lyso_21 C_Lyso_22 1 1.721602e-03 8.736782e-06 ; 0.414543 8.481137e-02 1.685981e-01 3.296753e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 174 188 + N_Lyso_21 O_Lyso_22 1 0.000000e+00 1.873089e-07 ; 0.275030 -1.873089e-07 0.000000e+00 1.162123e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 174 189 N_Lyso_21 N_Lyso_23 1 2.765000e-03 8.709938e-06 ; 0.382872 2.194397e-01 6.604102e-01 9.681930e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 174 190 N_Lyso_21 CA_Lyso_23 1 5.478717e-03 4.202211e-05 ; 0.444085 1.785747e-01 4.476859e-02 1.433525e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 191 - N_Lyso_21 NE2_Lyso_141 1 0.000000e+00 2.869107e-06 ; 0.345259 -2.869107e-06 2.525000e-06 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 174 1112 CA_Lyso_21 CB_Lyso_22 1 0.000000e+00 4.939088e-05 ; 0.437660 -4.939088e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 183 CA_Lyso_21 CG_Lyso_22 1 0.000000e+00 4.390861e-05 ; 0.433390 -4.390861e-05 6.860874e-01 8.513886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 184 CA_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.059959e-05 ; 0.384982 -1.059959e-05 1.889267e-01 5.377608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 185 @@ -19513,23 +20751,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_21 O_Lyso_22 1 0.000000e+00 6.815865e-05 ; 0.449566 -6.815865e-05 1.654316e-02 6.235914e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 189 CA_Lyso_21 N_Lyso_23 1 0.000000e+00 4.250696e-06 ; 0.356756 -4.250696e-06 1.000000e+00 4.827516e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 190 CA_Lyso_21 CA_Lyso_23 1 4.101467e-03 5.893904e-05 ; 0.493072 7.135350e-02 9.741687e-01 2.467942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 191 - CA_Lyso_21 C_Lyso_23 1 0.000000e+00 1.394283e-05 ; 0.393879 -1.394283e-05 1.532750e-05 1.159508e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 192 - CA_Lyso_21 N_Lyso_24 1 0.000000e+00 1.122378e-05 ; 0.386822 -1.122378e-05 2.091825e-04 4.888540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 194 - CA_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.045100e-05 ; 0.430438 -4.045100e-05 6.224125e-04 1.961188e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 195 - CA_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.365972e-05 ; 0.440694 -5.365972e-05 1.587500e-06 2.510448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 196 - CA_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.013965e-05 ; 0.383562 -1.013965e-05 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 198 - CA_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.013965e-05 ; 0.383562 -1.013965e-05 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 199 - CA_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.948849e-06 ; 0.379589 -8.948849e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 200 - CA_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.948849e-06 ; 0.379589 -8.948849e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 201 - CA_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.558757e-05 ; 0.397556 -1.558757e-05 9.992750e-04 3.562085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 202 - CA_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.354649e-06 ; 0.368913 -6.354649e-06 9.938600e-04 2.013360e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 203 - CA_Lyso_21 CA_Lyso_141 1 0.000000e+00 8.165100e-05 ; 0.456384 -8.165100e-05 2.171775e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 175 1107 - CA_Lyso_21 CB_Lyso_141 1 0.000000e+00 3.281922e-05 ; 0.423004 -3.281922e-05 9.245900e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 175 1108 + CA_Lyso_21 C_Lyso_23 1 0.000000e+00 4.879110e-06 ; 0.360879 -4.879110e-06 1.532750e-05 1.159508e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 192 + CA_Lyso_21 O_Lyso_23 1 0.000000e+00 2.396944e-06 ; 0.340125 -2.396944e-06 0.000000e+00 3.142465e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 193 + CA_Lyso_21 N_Lyso_24 1 0.000000e+00 8.989422e-06 ; 0.379732 -8.989422e-06 2.091825e-04 4.888540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 194 + CA_Lyso_21 CA_Lyso_24 1 0.000000e+00 3.204012e-05 ; 0.422158 -3.204012e-05 6.224125e-04 1.961188e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 195 + CA_Lyso_21 CB_Lyso_24 1 0.000000e+00 2.054116e-05 ; 0.406804 -2.054116e-05 1.587500e-06 2.510448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 196 + CA_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.513852e-05 ; 0.396589 -1.513852e-05 0.000000e+00 4.101020e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 197 + CA_Lyso_21 CD1_Lyso_24 1 0.000000e+00 9.216684e-06 ; 0.380523 -9.216684e-06 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 198 + CA_Lyso_21 CD2_Lyso_24 1 0.000000e+00 9.216684e-06 ; 0.380523 -9.216684e-06 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 199 + CA_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.311860e-06 ; 0.377261 -8.311860e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 200 + CA_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.311860e-06 ; 0.377261 -8.311860e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 201 + CA_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.485746e-05 ; 0.395970 -1.485746e-05 9.992750e-04 3.562085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 202 + CA_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.029032e-06 ; 0.367300 -6.029032e-06 9.938600e-04 2.013360e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 203 + CA_Lyso_21 O_Lyso_24 1 0.000000e+00 4.730528e-06 ; 0.359950 -4.730528e-06 0.000000e+00 3.575800e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 205 + CA_Lyso_21 CA_Lyso_25 1 0.000000e+00 6.629248e-05 ; 0.448527 -6.629248e-05 0.000000e+00 1.550822e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 207 + CA_Lyso_21 CB_Lyso_25 1 0.000000e+00 3.581639e-05 ; 0.426095 -3.581639e-05 0.000000e+00 3.281905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 208 + CA_Lyso_21 CD1_Lyso_25 1 0.000000e+00 1.389804e-05 ; 0.393773 -1.389804e-05 0.000000e+00 2.202117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 210 + CA_Lyso_21 CD2_Lyso_25 1 0.000000e+00 1.389804e-05 ; 0.393773 -1.389804e-05 0.000000e+00 2.202117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 211 + CA_Lyso_21 CE1_Lyso_25 1 0.000000e+00 1.534131e-05 ; 0.397029 -1.534131e-05 0.000000e+00 4.539810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 212 + CA_Lyso_21 CE2_Lyso_25 1 0.000000e+00 1.534131e-05 ; 0.397029 -1.534131e-05 0.000000e+00 4.539810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 213 + CA_Lyso_21 CZ_Lyso_25 1 0.000000e+00 1.496548e-05 ; 0.396209 -1.496548e-05 0.000000e+00 3.760275e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 214 + CA_Lyso_21 OH_Lyso_25 1 0.000000e+00 6.886988e-06 ; 0.371395 -6.886988e-06 0.000000e+00 5.357175e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 215 + CA_Lyso_21 CB_Lyso_26 1 0.000000e+00 6.837922e-05 ; 0.449687 -6.837922e-05 0.000000e+00 1.909885e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 220 + CA_Lyso_21 CG2_Lyso_26 1 0.000000e+00 2.545961e-05 ; 0.414147 -2.545961e-05 0.000000e+00 2.315865e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 175 222 + CA_Lyso_21 CD_Lyso_27 1 0.000000e+00 2.396164e-05 ; 0.412059 -2.396164e-05 0.000000e+00 1.532532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 175 230 CA_Lyso_21 CG_Lyso_141 1 3.069868e-02 3.824967e-04 ; 0.481487 6.159589e-01 1.847728e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 175 1109 CA_Lyso_21 CD_Lyso_141 1 1.866173e-02 1.560797e-04 ; 0.450539 5.578239e-01 1.421187e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 175 1110 CA_Lyso_21 OE1_Lyso_141 1 4.296425e-03 1.429479e-05 ; 0.386377 3.228322e-01 4.919227e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 175 1111 CA_Lyso_21 NE2_Lyso_141 1 1.381222e-02 7.529225e-05 ; 0.419515 6.334563e-01 1.999611e-02 2.501000e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 175 1112 - CA_Lyso_21 CB_Lyso_142 1 0.000000e+00 6.951128e-05 ; 0.450303 -6.951128e-05 7.611150e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 175 1117 CA_Lyso_21 CG2_Lyso_142 1 4.069172e-02 5.689553e-04 ; 0.490827 7.275684e-01 3.058254e-02 2.472575e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 175 1119 CB_Lyso_21 CA_Lyso_22 1 0.000000e+00 5.859841e-05 ; 0.443940 -5.859841e-05 9.999795e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 182 CB_Lyso_21 CB_Lyso_22 1 0.000000e+00 2.230302e-05 ; 0.409603 -2.230302e-05 9.966512e-01 9.188530e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 183 @@ -19538,22 +20787,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_21 OE1_Lyso_22 1 8.460956e-04 1.278221e-06 ; 0.338738 1.400144e-01 6.154857e-02 4.160267e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 176 186 CB_Lyso_21 OE2_Lyso_22 1 8.460956e-04 1.278221e-06 ; 0.338738 1.400144e-01 6.154857e-02 4.160267e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 176 187 CB_Lyso_21 C_Lyso_22 1 0.000000e+00 7.993122e-05 ; 0.455575 -7.993122e-05 3.286536e-01 7.605895e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 188 + CB_Lyso_21 O_Lyso_22 1 0.000000e+00 4.267067e-06 ; 0.356871 -4.267067e-06 0.000000e+00 2.984663e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 189 CB_Lyso_21 N_Lyso_23 1 0.000000e+00 1.284028e-04 ; 0.473930 -1.284028e-04 1.513223e-02 2.129660e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 176 190 - CB_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.731810e-05 ; 0.427556 -3.731810e-05 2.142575e-04 1.665595e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 191 - CB_Lyso_21 CA_Lyso_24 1 0.000000e+00 6.003776e-05 ; 0.444838 -6.003776e-05 2.381825e-04 3.303079e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 195 - CB_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.251416e-05 ; 0.422674 -3.251416e-05 8.628425e-04 3.356653e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 196 - CB_Lyso_21 CG_Lyso_24 1 0.000000e+00 8.867351e-06 ; 0.379300 -8.867351e-06 4.552925e-04 1.092660e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 197 - CB_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.017653e-05 ; 0.383678 -1.017653e-05 1.979323e-03 1.403557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 198 - CB_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.017653e-05 ; 0.383678 -1.017653e-05 1.979323e-03 1.403557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 199 + CB_Lyso_21 CA_Lyso_23 1 0.000000e+00 2.805076e-05 ; 0.417505 -2.805076e-05 2.142575e-04 1.665595e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 191 + CB_Lyso_21 C_Lyso_23 1 0.000000e+00 7.557345e-06 ; 0.374281 -7.557345e-06 0.000000e+00 3.091291e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 192 + CB_Lyso_21 O_Lyso_23 1 0.000000e+00 5.321361e-06 ; 0.363498 -5.321361e-06 0.000000e+00 5.084139e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 193 + CB_Lyso_21 N_Lyso_24 1 0.000000e+00 2.831838e-06 ; 0.344883 -2.831838e-06 0.000000e+00 7.613972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 176 194 + CB_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.200202e-05 ; 0.431790 -4.200202e-05 2.381825e-04 3.303079e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 195 + CB_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.002070e-05 ; 0.419873 -3.002070e-05 8.628425e-04 3.356653e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 196 + CB_Lyso_21 CG_Lyso_24 1 0.000000e+00 6.569039e-06 ; 0.369935 -6.569039e-06 4.552925e-04 1.092660e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 197 + CB_Lyso_21 CD1_Lyso_24 1 0.000000e+00 8.643002e-06 ; 0.378491 -8.643002e-06 0.000000e+00 1.462674e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 198 + CB_Lyso_21 CD2_Lyso_24 1 0.000000e+00 8.643002e-06 ; 0.378491 -8.643002e-06 0.000000e+00 1.462674e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 199 CB_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.771244e-06 ; 0.378956 -8.771244e-06 1.495250e-03 1.089047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 200 CB_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.771244e-06 ; 0.378956 -8.771244e-06 1.495250e-03 1.089047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 201 CB_Lyso_21 CZ_Lyso_24 1 0.000000e+00 6.960942e-06 ; 0.371725 -6.960942e-06 1.499642e-03 7.593322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 202 CB_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.845882e-06 ; 0.371210 -6.845882e-06 1.499462e-03 5.319597e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 203 - CB_Lyso_21 CG_Lyso_105 1 0.000000e+00 3.570901e-05 ; 0.425989 -3.570901e-05 4.998000e-04 1.041365e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 818 - CB_Lyso_21 CD_Lyso_105 1 0.000000e+00 1.620680e-05 ; 0.398849 -1.620680e-05 2.228350e-04 3.662500e-06 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 176 819 + CB_Lyso_21 C_Lyso_24 1 0.000000e+00 1.573287e-05 ; 0.397863 -1.573287e-05 0.000000e+00 5.524337e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 204 + CB_Lyso_21 O_Lyso_24 1 0.000000e+00 3.569759e-06 ; 0.351604 -3.569759e-06 0.000000e+00 8.791070e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 205 + CB_Lyso_21 CA_Lyso_25 1 0.000000e+00 3.138950e-05 ; 0.421436 -3.138950e-05 0.000000e+00 1.045811e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 207 + CB_Lyso_21 CB_Lyso_25 1 0.000000e+00 2.056709e-05 ; 0.406847 -2.056709e-05 0.000000e+00 1.220354e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 208 + CB_Lyso_21 CG_Lyso_25 1 0.000000e+00 1.557168e-05 ; 0.397522 -1.557168e-05 0.000000e+00 5.095517e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 209 + CB_Lyso_21 CD1_Lyso_25 1 0.000000e+00 7.455628e-06 ; 0.373858 -7.455628e-06 0.000000e+00 8.798690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 210 + CB_Lyso_21 CD2_Lyso_25 1 0.000000e+00 7.455628e-06 ; 0.373858 -7.455628e-06 0.000000e+00 8.798690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 211 + CB_Lyso_21 CE1_Lyso_25 1 0.000000e+00 9.612020e-06 ; 0.381857 -9.612020e-06 0.000000e+00 1.256370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 212 + CB_Lyso_21 CE2_Lyso_25 1 0.000000e+00 9.612020e-06 ; 0.381857 -9.612020e-06 0.000000e+00 1.256370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 213 + CB_Lyso_21 CZ_Lyso_25 1 0.000000e+00 7.022399e-06 ; 0.371998 -7.022399e-06 0.000000e+00 1.225047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 214 + CB_Lyso_21 OH_Lyso_25 1 0.000000e+00 1.003763e-05 ; 0.383239 -1.003763e-05 0.000000e+00 1.284653e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 215 + CB_Lyso_21 O_Lyso_25 1 0.000000e+00 4.196373e-06 ; 0.356374 -4.196373e-06 0.000000e+00 1.541567e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 217 + CB_Lyso_21 CA_Lyso_26 1 0.000000e+00 7.524379e-05 ; 0.453286 -7.524379e-05 0.000000e+00 3.789107e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 219 + CB_Lyso_21 CB_Lyso_26 1 0.000000e+00 3.389714e-05 ; 0.424144 -3.389714e-05 0.000000e+00 7.482890e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 220 + CB_Lyso_21 OG1_Lyso_26 1 0.000000e+00 6.262285e-06 ; 0.368463 -6.262285e-06 0.000000e+00 2.627062e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 221 + CB_Lyso_21 CG2_Lyso_26 1 0.000000e+00 1.649900e-05 ; 0.399443 -1.649900e-05 0.000000e+00 7.453225e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 222 + CB_Lyso_21 CB_Lyso_27 1 0.000000e+00 6.934442e-05 ; 0.450213 -6.934442e-05 0.000000e+00 2.103012e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 227 + CB_Lyso_21 CG1_Lyso_27 1 0.000000e+00 3.441707e-05 ; 0.424683 -3.441707e-05 0.000000e+00 2.461208e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 228 + CB_Lyso_21 CG2_Lyso_27 1 0.000000e+00 2.462144e-05 ; 0.412993 -2.462144e-05 0.000000e+00 1.838172e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 229 + CB_Lyso_21 CD_Lyso_27 1 0.000000e+00 2.729150e-05 ; 0.416552 -2.729150e-05 0.000000e+00 3.836945e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 230 CB_Lyso_21 NE2_Lyso_105 1 1.196725e-02 1.225950e-04 ; 0.466029 2.920492e-01 4.280947e-03 4.494825e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 176 821 - CB_Lyso_21 O_Lyso_105 1 0.000000e+00 4.661855e-06 ; 0.359512 -4.661855e-06 4.999675e-04 1.447775e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 176 823 - CB_Lyso_21 CA_Lyso_106 1 0.000000e+00 9.909212e-05 ; 0.463806 -9.909212e-05 3.583750e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 825 CB_Lyso_21 CA_Lyso_141 1 5.755827e-02 1.228921e-03 ; 0.526707 6.739560e-01 2.400791e-02 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1107 CB_Lyso_21 CB_Lyso_141 1 2.248326e-02 1.861333e-04 ; 0.449774 6.789447e-01 2.455477e-02 3.014050e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1108 CB_Lyso_21 CG_Lyso_141 1 1.019753e-02 3.595327e-05 ; 0.390128 7.230885e-01 2.997021e-02 4.943475e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1109 @@ -19562,10 +20831,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_21 NE2_Lyso_141 1 6.467022e-03 1.411406e-05 ; 0.360156 7.407929e-01 3.246409e-02 7.945275e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 176 1112 CB_Lyso_21 C_Lyso_141 1 2.806404e-02 3.242165e-04 ; 0.475460 6.073029e-01 1.776912e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 176 1113 CB_Lyso_21 O_Lyso_141 1 1.351154e-02 6.933583e-05 ; 0.415313 6.582522e-01 2.236472e-02 7.450000e-06 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 176 1114 - CB_Lyso_21 N_Lyso_142 1 0.000000e+00 1.408623e-05 ; 0.394215 -1.408623e-05 3.395000e-06 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1115 CB_Lyso_21 CA_Lyso_142 1 6.787778e-02 1.699257e-03 ; 0.540865 6.778542e-01 2.443417e-02 2.331075e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1116 CB_Lyso_21 CB_Lyso_142 1 5.804757e-02 1.019853e-03 ; 0.509869 8.259820e-01 5.293805e-02 1.271288e-03 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1117 CB_Lyso_21 CG2_Lyso_142 1 7.666871e-03 1.927211e-05 ; 0.368739 7.625127e-01 7.803933e-02 2.495947e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 176 1119 + CB_Lyso_21 CD_Lyso_145 1 0.000000e+00 3.181365e-06 ; 0.348245 -3.181365e-06 0.000000e+00 1.745752e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1141 + CB_Lyso_21 NH1_Lyso_145 1 0.000000e+00 1.496224e-06 ; 0.327027 -1.496224e-06 0.000000e+00 2.079397e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1144 + CB_Lyso_21 NH2_Lyso_145 1 0.000000e+00 1.496224e-06 ; 0.327027 -1.496224e-06 0.000000e+00 2.079397e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1145 OG1_Lyso_21 O_Lyso_21 1 0.000000e+00 7.214773e-06 ; 0.372837 -7.214773e-06 5.750433e-01 7.523270e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 180 OG1_Lyso_21 N_Lyso_22 1 0.000000e+00 1.101135e-06 ; 0.318777 -1.101135e-06 7.487505e-01 6.599675e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 181 OG1_Lyso_21 CA_Lyso_22 1 0.000000e+00 7.842204e-06 ; 0.375437 -7.842204e-06 5.901930e-01 4.855169e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 182 @@ -19574,29 +20845,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_21 CD_Lyso_22 1 4.545479e-04 4.711085e-07 ; 0.318119 1.096424e-01 4.182746e-02 5.072047e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 185 OG1_Lyso_21 OE1_Lyso_22 1 9.269548e-05 1.945153e-08 ; 0.243771 1.104342e-01 1.717456e-02 2.051117e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 177 186 OG1_Lyso_21 OE2_Lyso_22 1 9.269548e-05 1.945153e-08 ; 0.243771 1.104342e-01 1.717456e-02 2.051117e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 177 187 - OG1_Lyso_21 CA_Lyso_24 1 0.000000e+00 1.009559e-05 ; 0.383423 -1.009559e-05 3.162500e-06 8.294483e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 195 - OG1_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.038648e-06 ; 0.361848 -5.038648e-06 9.993325e-04 1.104513e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 196 - OG1_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.463206e-06 ; 0.326419 -1.463206e-06 5.407600e-04 3.406527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 197 + OG1_Lyso_21 C_Lyso_22 1 0.000000e+00 8.686471e-07 ; 0.312539 -8.686471e-07 0.000000e+00 8.166363e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 188 + OG1_Lyso_21 O_Lyso_22 1 0.000000e+00 4.612344e-07 ; 0.296479 -4.612344e-07 0.000000e+00 5.535931e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 189 + OG1_Lyso_21 N_Lyso_23 1 0.000000e+00 9.044793e-07 ; 0.313593 -9.044793e-07 0.000000e+00 3.730597e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 190 + OG1_Lyso_21 CA_Lyso_23 1 0.000000e+00 2.221337e-06 ; 0.337975 -2.221337e-06 0.000000e+00 3.225372e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 191 + OG1_Lyso_21 C_Lyso_23 1 0.000000e+00 5.234848e-07 ; 0.299623 -5.234848e-07 0.000000e+00 7.689367e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 192 + OG1_Lyso_21 O_Lyso_23 1 0.000000e+00 1.263315e-06 ; 0.322448 -1.263315e-06 0.000000e+00 1.766820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 193 + OG1_Lyso_21 N_Lyso_24 1 0.000000e+00 7.022426e-07 ; 0.307049 -7.022426e-07 0.000000e+00 2.127485e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 194 + OG1_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.728800e-06 ; 0.359939 -4.728800e-06 3.162500e-06 8.294483e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 195 + OG1_Lyso_21 CB_Lyso_24 1 0.000000e+00 4.882965e-06 ; 0.360903 -4.882965e-06 9.993325e-04 1.104513e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 196 + OG1_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.292145e-06 ; 0.323055 -1.292145e-06 5.407600e-04 3.406527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 197 OG1_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.293940e-06 ; 0.323092 -1.293940e-06 1.998570e-03 4.773832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 198 OG1_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.293940e-06 ; 0.323092 -1.293940e-06 1.998570e-03 4.773832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 199 OG1_Lyso_21 CE1_Lyso_24 1 0.000000e+00 1.228109e-06 ; 0.321689 -1.228109e-06 2.701100e-03 4.424775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 200 OG1_Lyso_21 CE2_Lyso_24 1 0.000000e+00 1.228109e-06 ; 0.321689 -1.228109e-06 2.701100e-03 4.424775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 201 OG1_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.226844e-06 ; 0.321662 -1.226844e-06 1.587885e-03 2.582392e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 202 OG1_Lyso_21 OH_Lyso_24 1 0.000000e+00 5.283497e-07 ; 0.299854 -5.283497e-07 1.499767e-03 2.118855e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 177 203 - OG1_Lyso_21 CD1_Lyso_32 1 0.000000e+00 3.242915e-06 ; 0.348801 -3.242915e-06 3.660000e-05 7.510250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 263 - OG1_Lyso_21 CD2_Lyso_32 1 0.000000e+00 3.242915e-06 ; 0.348801 -3.242915e-06 3.660000e-05 7.510250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 264 - OG1_Lyso_21 CG_Lyso_105 1 0.000000e+00 4.202903e-06 ; 0.356420 -4.202903e-06 3.623750e-05 9.281725e-04 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 818 + OG1_Lyso_21 C_Lyso_24 1 0.000000e+00 1.184555e-06 ; 0.320723 -1.184555e-06 0.000000e+00 1.839122e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 204 + OG1_Lyso_21 O_Lyso_24 1 0.000000e+00 4.134933e-07 ; 0.293791 -4.134933e-07 0.000000e+00 3.550152e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 205 + OG1_Lyso_21 CA_Lyso_25 1 0.000000e+00 6.318765e-06 ; 0.368739 -6.318765e-06 0.000000e+00 2.801880e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 207 + OG1_Lyso_21 CB_Lyso_25 1 0.000000e+00 3.234987e-06 ; 0.348730 -3.234987e-06 0.000000e+00 4.163867e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 208 + OG1_Lyso_21 CG_Lyso_25 1 0.000000e+00 1.161776e-06 ; 0.320204 -1.161776e-06 0.000000e+00 1.614107e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 209 + OG1_Lyso_21 CD1_Lyso_25 1 0.000000e+00 1.258098e-06 ; 0.322337 -1.258098e-06 0.000000e+00 2.802830e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 210 + OG1_Lyso_21 CD2_Lyso_25 1 0.000000e+00 1.258098e-06 ; 0.322337 -1.258098e-06 0.000000e+00 2.802830e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 211 + OG1_Lyso_21 CE1_Lyso_25 1 0.000000e+00 1.317358e-06 ; 0.323575 -1.317358e-06 0.000000e+00 3.935912e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 212 + OG1_Lyso_21 CE2_Lyso_25 1 0.000000e+00 1.317358e-06 ; 0.323575 -1.317358e-06 0.000000e+00 3.935912e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 213 + OG1_Lyso_21 CZ_Lyso_25 1 0.000000e+00 1.316286e-06 ; 0.323553 -1.316286e-06 0.000000e+00 3.911795e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 214 + OG1_Lyso_21 OH_Lyso_25 1 0.000000e+00 5.937410e-07 ; 0.302784 -5.937410e-07 0.000000e+00 4.774678e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 177 215 + OG1_Lyso_21 CB_Lyso_26 1 0.000000e+00 6.229589e-06 ; 0.368303 -6.229589e-06 0.000000e+00 2.530892e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 220 + OG1_Lyso_21 CG2_Lyso_26 1 0.000000e+00 2.330141e-06 ; 0.339324 -2.330141e-06 0.000000e+00 3.199217e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 222 OG1_Lyso_21 NE2_Lyso_105 1 3.465627e-03 1.223948e-05 ; 0.390239 2.453243e-01 3.466772e-03 2.504225e-04 0.001571 0.001145 1.141430e-06 0.463613 True md_ensemble 177 821 - OG1_Lyso_21 O_Lyso_105 1 0.000000e+00 5.638226e-07 ; 0.301482 -5.638226e-07 2.734750e-05 2.495575e-04 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 823 - OG1_Lyso_21 CA_Lyso_141 1 0.000000e+00 5.917350e-06 ; 0.366728 -5.917350e-06 9.242450e-04 0.000000e+00 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1107 OG1_Lyso_21 CB_Lyso_141 1 1.871902e-03 7.313558e-06 ; 0.396863 1.197781e-01 1.966815e-03 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 1108 OG1_Lyso_21 CG_Lyso_141 1 3.357692e-03 5.616401e-06 ; 0.344537 5.018382e-01 1.103770e-02 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 1109 OG1_Lyso_21 CD_Lyso_141 1 1.876829e-03 2.041329e-06 ; 0.320687 4.313964e-01 8.030852e-03 0.000000e+00 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 177 1110 OG1_Lyso_21 OE1_Lyso_141 1 2.180056e-04 3.636944e-08 ; 0.234627 3.266922e-01 5.005707e-03 0.000000e+00 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 1111 OG1_Lyso_21 NE2_Lyso_141 1 9.651363e-04 4.631985e-07 ; 0.279810 5.027478e-01 1.108312e-02 1.250500e-04 0.001571 0.001145 1.141430e-06 0.463613 True md_ensemble 177 1112 - OG1_Lyso_21 C_Lyso_141 1 0.000000e+00 1.282196e-06 ; 0.322847 -1.282196e-06 4.985850e-04 0.000000e+00 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 177 1113 - OG1_Lyso_21 O_Lyso_141 1 0.000000e+00 3.947356e-07 ; 0.292657 -3.947356e-07 6.387900e-04 0.000000e+00 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 1114 - OG1_Lyso_21 CA_Lyso_142 1 0.000000e+00 6.329234e-06 ; 0.368790 -6.329234e-06 5.683125e-04 0.000000e+00 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1116 OG1_Lyso_21 CB_Lyso_142 1 1.700739e-02 1.219055e-04 ; 0.439101 5.931879e-01 1.667210e-02 3.359750e-05 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1117 OG1_Lyso_21 CG2_Lyso_142 1 2.840192e-03 2.308906e-06 ; 0.305499 8.734324e-01 5.908439e-02 7.496400e-04 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 177 1119 CG2_Lyso_21 O_Lyso_21 1 0.000000e+00 2.680214e-06 ; 0.343306 -2.680214e-06 9.949731e-01 9.133763e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 180 @@ -19607,17 +20890,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_21 CD_Lyso_22 1 0.000000e+00 4.380393e-06 ; 0.357651 -4.380393e-06 2.569439e-02 1.010310e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 185 CG2_Lyso_21 OE1_Lyso_22 1 6.706681e-04 1.438412e-06 ; 0.359111 7.817574e-02 1.371615e-02 3.047332e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 178 186 CG2_Lyso_21 OE2_Lyso_22 1 6.706681e-04 1.438412e-06 ; 0.359111 7.817574e-02 1.371615e-02 3.047332e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 178 187 - CG2_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.023690e-05 ; 0.383867 -1.023690e-05 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 198 - CG2_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.023690e-05 ; 0.383867 -1.023690e-05 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 199 - CG2_Lyso_21 CE1_Lyso_24 1 0.000000e+00 9.056383e-06 ; 0.379967 -9.056383e-06 1.229425e-04 8.490935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 200 - CG2_Lyso_21 CE2_Lyso_24 1 0.000000e+00 9.056383e-06 ; 0.379967 -9.056383e-06 1.229425e-04 8.490935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 201 - CG2_Lyso_21 CZ_Lyso_24 1 0.000000e+00 7.932874e-06 ; 0.375796 -7.932874e-06 4.355000e-06 6.129997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 202 - CG2_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.819335e-06 ; 0.344756 -2.819335e-06 3.974775e-04 4.120755e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 203 - CG2_Lyso_21 CA_Lyso_105 1 0.000000e+00 2.664613e-05 ; 0.415722 -2.664613e-05 4.995600e-04 2.495800e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 816 - CG2_Lyso_21 CG_Lyso_105 1 0.000000e+00 1.290485e-05 ; 0.391348 -1.290485e-05 5.073425e-04 4.508375e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 818 - CG2_Lyso_21 C_Lyso_105 1 0.000000e+00 5.305392e-06 ; 0.363407 -5.305392e-06 4.993725e-04 1.504100e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 178 822 - CG2_Lyso_21 O_Lyso_105 1 0.000000e+00 1.688011e-06 ; 0.330330 -1.688011e-06 5.001000e-04 1.474175e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 178 823 - CG2_Lyso_21 CA_Lyso_106 1 0.000000e+00 3.446900e-05 ; 0.424736 -3.446900e-05 5.362250e-05 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 825 + CG2_Lyso_21 C_Lyso_22 1 0.000000e+00 4.666667e-06 ; 0.359543 -4.666667e-06 0.000000e+00 2.261330e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 188 + CG2_Lyso_21 O_Lyso_22 1 0.000000e+00 2.594645e-06 ; 0.342379 -2.594645e-06 0.000000e+00 1.239667e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 189 + CG2_Lyso_21 N_Lyso_23 1 0.000000e+00 4.020342e-06 ; 0.355104 -4.020342e-06 0.000000e+00 8.335277e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 178 190 + CG2_Lyso_21 CA_Lyso_23 1 0.000000e+00 1.233583e-05 ; 0.389880 -1.233583e-05 0.000000e+00 8.046611e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 191 + CG2_Lyso_21 C_Lyso_23 1 0.000000e+00 3.035217e-06 ; 0.346883 -3.035217e-06 0.000000e+00 2.337124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 192 + CG2_Lyso_21 O_Lyso_23 1 0.000000e+00 6.270695e-06 ; 0.368505 -6.270695e-06 0.000000e+00 3.136276e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 193 + CG2_Lyso_21 N_Lyso_24 1 0.000000e+00 3.247173e-06 ; 0.348839 -3.247173e-06 0.000000e+00 4.797042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 178 194 + CG2_Lyso_21 CA_Lyso_24 1 0.000000e+00 1.681514e-05 ; 0.400075 -1.681514e-05 0.000000e+00 2.053343e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 195 + CG2_Lyso_21 CB_Lyso_24 1 0.000000e+00 1.582577e-05 ; 0.398059 -1.582577e-05 0.000000e+00 1.994223e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 196 + CG2_Lyso_21 CG_Lyso_24 1 0.000000e+00 2.489487e-06 ; 0.341200 -2.489487e-06 0.000000e+00 7.973560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 197 + CG2_Lyso_21 CD1_Lyso_24 1 0.000000e+00 6.185394e-06 ; 0.368084 -6.185394e-06 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 198 + CG2_Lyso_21 CD2_Lyso_24 1 0.000000e+00 6.185394e-06 ; 0.368084 -6.185394e-06 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 199 + CG2_Lyso_21 CE1_Lyso_24 1 0.000000e+00 5.915181e-06 ; 0.366717 -5.915181e-06 0.000000e+00 8.357762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 200 + CG2_Lyso_21 CE2_Lyso_24 1 0.000000e+00 5.915181e-06 ; 0.366717 -5.915181e-06 0.000000e+00 8.357762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 201 + CG2_Lyso_21 CZ_Lyso_24 1 0.000000e+00 3.741898e-06 ; 0.352986 -3.741898e-06 4.355000e-06 6.129997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 202 + CG2_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.410498e-06 ; 0.340285 -2.410498e-06 3.974775e-04 4.120755e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 203 + CG2_Lyso_21 C_Lyso_24 1 0.000000e+00 5.546343e-06 ; 0.364754 -5.546343e-06 0.000000e+00 4.484927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 204 + CG2_Lyso_21 O_Lyso_24 1 0.000000e+00 3.140413e-06 ; 0.347869 -3.140413e-06 0.000000e+00 6.279310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 205 + CG2_Lyso_21 CA_Lyso_25 1 0.000000e+00 1.440268e-05 ; 0.394945 -1.440268e-05 0.000000e+00 8.374235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 207 + CG2_Lyso_21 CB_Lyso_25 1 0.000000e+00 1.365944e-05 ; 0.393205 -1.365944e-05 0.000000e+00 9.805352e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 208 + CG2_Lyso_21 CG_Lyso_25 1 0.000000e+00 5.578107e-06 ; 0.364928 -5.578107e-06 0.000000e+00 4.686537e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 209 + CG2_Lyso_21 CD1_Lyso_25 1 0.000000e+00 3.917923e-06 ; 0.354341 -3.917923e-06 0.000000e+00 7.829095e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 210 + CG2_Lyso_21 CD2_Lyso_25 1 0.000000e+00 3.917923e-06 ; 0.354341 -3.917923e-06 0.000000e+00 7.829095e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 211 + CG2_Lyso_21 CE1_Lyso_25 1 0.000000e+00 4.077676e-06 ; 0.355523 -4.077676e-06 0.000000e+00 1.063089e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 212 + CG2_Lyso_21 CE2_Lyso_25 1 0.000000e+00 4.077676e-06 ; 0.355523 -4.077676e-06 0.000000e+00 1.063089e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 213 + CG2_Lyso_21 CZ_Lyso_25 1 0.000000e+00 2.846656e-06 ; 0.345033 -2.846656e-06 0.000000e+00 9.667335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 214 + CG2_Lyso_21 OH_Lyso_25 1 0.000000e+00 3.682013e-06 ; 0.352512 -3.682013e-06 0.000000e+00 1.034828e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 215 + CG2_Lyso_21 O_Lyso_25 1 0.000000e+00 1.529205e-06 ; 0.327621 -1.529205e-06 0.000000e+00 1.607917e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 217 + CG2_Lyso_21 CA_Lyso_26 1 0.000000e+00 2.722694e-05 ; 0.416470 -2.722694e-05 0.000000e+00 3.769270e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 219 + CG2_Lyso_21 CB_Lyso_26 1 0.000000e+00 2.328011e-05 ; 0.411070 -2.328011e-05 0.000000e+00 6.207537e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 220 + CG2_Lyso_21 OG1_Lyso_26 1 0.000000e+00 2.267717e-06 ; 0.338557 -2.267717e-06 0.000000e+00 2.628110e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 221 + CG2_Lyso_21 CG2_Lyso_26 1 0.000000e+00 9.105532e-06 ; 0.380139 -9.105532e-06 0.000000e+00 6.016200e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 222 + CG2_Lyso_21 CB_Lyso_27 1 0.000000e+00 2.474216e-05 ; 0.413161 -2.474216e-05 0.000000e+00 1.900357e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 227 + CG2_Lyso_21 CG1_Lyso_27 1 0.000000e+00 1.225389e-05 ; 0.389663 -1.225389e-05 0.000000e+00 2.186200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 228 + CG2_Lyso_21 CG2_Lyso_27 1 0.000000e+00 9.041352e-06 ; 0.379915 -9.041352e-06 0.000000e+00 2.022977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 229 + CG2_Lyso_21 CD_Lyso_27 1 0.000000e+00 9.737477e-06 ; 0.382270 -9.737477e-06 0.000000e+00 3.436400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 230 CG2_Lyso_21 CA_Lyso_141 1 1.932203e-02 1.431286e-04 ; 0.441515 6.521075e-01 2.175281e-02 2.501250e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1107 CG2_Lyso_21 CB_Lyso_141 1 8.385127e-03 2.813006e-05 ; 0.386910 6.248685e-01 1.923567e-02 4.627700e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1108 CG2_Lyso_21 CG_Lyso_141 1 6.329924e-03 1.388429e-05 ; 0.360458 7.214616e-01 2.975088e-02 2.138575e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1109 @@ -19629,8 +20937,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_21 N_Lyso_142 1 1.920925e-03 1.147956e-05 ; 0.425993 8.035919e-02 1.646167e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 178 1115 CG2_Lyso_21 CA_Lyso_142 1 4.026668e-02 5.688131e-04 ; 0.491667 7.126267e-01 2.858755e-02 2.604925e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1116 CG2_Lyso_21 CB_Lyso_142 1 3.738076e-02 4.169266e-04 ; 0.472681 8.378702e-01 5.032052e-02 1.121567e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1117 - CG2_Lyso_21 OG1_Lyso_142 1 0.000000e+00 3.956655e-06 ; 0.354632 -3.956655e-06 2.495000e-06 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 178 1118 CG2_Lyso_21 CG2_Lyso_142 1 4.967895e-03 8.302435e-06 ; 0.344486 7.431548e-01 6.992259e-02 2.440590e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 178 1119 + CG2_Lyso_21 CD_Lyso_145 1 0.000000e+00 1.154594e-05 ; 0.387736 -1.154594e-05 0.000000e+00 1.163010e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1141 C_Lyso_21 CG_Lyso_22 1 0.000000e+00 9.134365e-06 ; 0.380239 -9.134365e-06 9.999857e-01 9.995605e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 184 C_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.062161e-06 ; 0.317821 -1.062161e-06 3.471333e-01 1.439143e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 185 C_Lyso_21 OE1_Lyso_22 1 5.803017e-04 8.801014e-07 ; 0.338958 9.565663e-02 1.119192e-01 1.776253e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 179 186 @@ -19638,14 +20946,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_21 O_Lyso_22 1 0.000000e+00 8.870321e-06 ; 0.379311 -8.870321e-06 8.273137e-01 8.863709e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 189 C_Lyso_21 N_Lyso_23 1 0.000000e+00 1.206474e-06 ; 0.321213 -1.206474e-06 1.000000e+00 9.364805e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 190 C_Lyso_21 CA_Lyso_23 1 0.000000e+00 4.599131e-06 ; 0.359106 -4.599131e-06 9.873062e-01 5.161461e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 191 - C_Lyso_21 C_Lyso_23 1 0.000000e+00 2.747627e-06 ; 0.344017 -2.747627e-06 3.716250e-05 2.537645e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 192 - C_Lyso_21 N_Lyso_24 1 0.000000e+00 1.015837e-06 ; 0.316642 -1.015837e-06 2.783450e-04 1.011986e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 194 - C_Lyso_21 CZ_Lyso_24 1 0.000000e+00 4.059504e-06 ; 0.355391 -4.059504e-06 3.640750e-05 1.328830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 202 + C_Lyso_21 C_Lyso_23 1 0.000000e+00 1.294845e-06 ; 0.323111 -1.294845e-06 3.716250e-05 2.537645e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 192 + C_Lyso_21 O_Lyso_23 1 0.000000e+00 5.531245e-07 ; 0.301001 -5.531245e-07 0.000000e+00 4.665921e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 193 + C_Lyso_21 N_Lyso_24 1 0.000000e+00 6.368339e-07 ; 0.304557 -6.368339e-07 2.783450e-04 1.011986e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 194 + C_Lyso_21 CA_Lyso_24 1 0.000000e+00 5.960428e-06 ; 0.366950 -5.960428e-06 0.000000e+00 1.519587e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 179 195 + C_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.415116e-06 ; 0.350308 -3.415116e-06 0.000000e+00 1.607211e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 196 + C_Lyso_21 CD1_Lyso_24 1 0.000000e+00 2.964482e-06 ; 0.346202 -2.964482e-06 0.000000e+00 3.620190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 198 + C_Lyso_21 CD2_Lyso_24 1 0.000000e+00 2.964482e-06 ; 0.346202 -2.964482e-06 0.000000e+00 3.620190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 199 + C_Lyso_21 CE1_Lyso_24 1 0.000000e+00 2.931423e-06 ; 0.345878 -2.931423e-06 0.000000e+00 3.331067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 200 + C_Lyso_21 CE2_Lyso_24 1 0.000000e+00 2.931423e-06 ; 0.345878 -2.931423e-06 0.000000e+00 3.331067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 201 + C_Lyso_21 O_Lyso_24 1 0.000000e+00 8.761649e-07 ; 0.312763 -8.761649e-07 0.000000e+00 2.126945e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 205 + C_Lyso_21 OH_Lyso_25 1 0.000000e+00 1.168536e-06 ; 0.320359 -1.168536e-06 0.000000e+00 1.677847e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 179 215 C_Lyso_21 CG_Lyso_141 1 1.164283e-02 7.238136e-05 ; 0.428806 4.681992e-01 9.482477e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 179 1109 C_Lyso_21 CD_Lyso_141 1 6.428473e-03 2.037512e-05 ; 0.383265 5.070554e-01 1.130077e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 179 1110 C_Lyso_21 OE1_Lyso_141 1 1.450681e-03 1.969054e-06 ; 0.332747 2.671937e-01 3.826530e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 179 1111 C_Lyso_21 NE2_Lyso_141 1 3.380212e-03 4.464401e-06 ; 0.331235 6.398300e-01 2.057987e-02 4.820250e-05 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 179 1112 - C_Lyso_21 CG2_Lyso_142 1 0.000000e+00 5.140320e-06 ; 0.362451 -5.140320e-06 6.326300e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 179 1119 O_Lyso_21 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 180 O_Lyso_21 CB_Lyso_22 1 0.000000e+00 3.078089e-05 ; 0.420749 -3.078089e-05 9.999964e-01 9.999657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 183 O_Lyso_21 CG_Lyso_22 1 0.000000e+00 8.606325e-06 ; 0.378357 -8.606325e-06 5.718305e-01 6.436925e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 184 @@ -19656,8 +20971,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_21 O_Lyso_22 1 0.000000e+00 8.648173e-06 ; 0.378510 -8.648173e-06 9.918638e-01 8.611752e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 189 O_Lyso_21 N_Lyso_23 1 0.000000e+00 1.586389e-06 ; 0.328625 -1.586389e-06 8.993854e-01 5.879672e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 180 190 O_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.426399e-06 ; 0.350405 -3.426399e-06 4.272682e-01 2.935564e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 191 - O_Lyso_21 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 193 - O_Lyso_21 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 205 + O_Lyso_21 C_Lyso_23 1 0.000000e+00 4.696280e-07 ; 0.296925 -4.696280e-07 0.000000e+00 3.046719e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 192 + O_Lyso_21 O_Lyso_23 1 0.000000e+00 9.386330e-06 ; 0.381102 -9.386330e-06 0.000000e+00 1.335783e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 193 + O_Lyso_21 N_Lyso_24 1 0.000000e+00 6.511324e-07 ; 0.305121 -6.511324e-07 0.000000e+00 1.619744e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 180 194 + O_Lyso_21 CA_Lyso_24 1 0.000000e+00 3.232259e-06 ; 0.348706 -3.232259e-06 0.000000e+00 2.142214e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 180 195 + O_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.602010e-06 ; 0.365058 -5.602010e-06 0.000000e+00 2.036264e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 196 + O_Lyso_21 CG_Lyso_24 1 0.000000e+00 9.557661e-07 ; 0.315038 -9.557661e-07 0.000000e+00 3.992687e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 197 + O_Lyso_21 CD1_Lyso_24 1 0.000000e+00 9.936697e-07 ; 0.316060 -9.936697e-07 0.000000e+00 5.388922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 198 + O_Lyso_21 CD2_Lyso_24 1 0.000000e+00 9.936697e-07 ; 0.316060 -9.936697e-07 0.000000e+00 5.388922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 199 + O_Lyso_21 CE1_Lyso_24 1 0.000000e+00 9.853837e-07 ; 0.315840 -9.853837e-07 0.000000e+00 5.046975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 200 + O_Lyso_21 CE2_Lyso_24 1 0.000000e+00 9.853837e-07 ; 0.315840 -9.853837e-07 0.000000e+00 5.046975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 201 + O_Lyso_21 CZ_Lyso_24 1 0.000000e+00 9.207341e-07 ; 0.314059 -9.207341e-07 0.000000e+00 3.026187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 202 + O_Lyso_21 OH_Lyso_24 1 0.000000e+00 3.743098e-07 ; 0.291364 -3.743098e-07 0.000000e+00 1.753405e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 180 203 + O_Lyso_21 C_Lyso_24 1 0.000000e+00 9.100636e-07 ; 0.313754 -9.100636e-07 0.000000e+00 2.781197e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 204 + O_Lyso_21 O_Lyso_24 1 0.000000e+00 6.940896e-06 ; 0.371636 -6.940896e-06 0.000000e+00 1.854742e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 205 + O_Lyso_21 CB_Lyso_25 1 0.000000e+00 2.070180e-06 ; 0.335996 -2.070180e-06 0.000000e+00 1.719842e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 208 + O_Lyso_21 CE1_Lyso_25 1 0.000000e+00 8.825855e-07 ; 0.312953 -8.825855e-07 0.000000e+00 2.237780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 212 + O_Lyso_21 CE2_Lyso_25 1 0.000000e+00 8.825855e-07 ; 0.312953 -8.825855e-07 0.000000e+00 2.237780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 213 + O_Lyso_21 CZ_Lyso_25 1 0.000000e+00 8.870987e-07 ; 0.313086 -8.870987e-07 0.000000e+00 2.319127e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 214 + O_Lyso_21 OH_Lyso_25 1 0.000000e+00 4.033904e-07 ; 0.293186 -4.033904e-07 0.000000e+00 2.959752e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 180 215 O_Lyso_21 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 217 O_Lyso_21 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 224 O_Lyso_21 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 232 @@ -19815,7 +21147,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_21 CD_Lyso_141 1 3.508279e-03 6.276407e-06 ; 0.348420 4.902496e-01 1.047506e-02 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 180 1110 O_Lyso_21 OE1_Lyso_141 1 3.398484e-03 6.018491e-06 ; 0.347830 4.797587e-01 9.990487e-03 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 180 1111 O_Lyso_21 NE2_Lyso_141 1 1.009102e-03 4.215697e-07 ; 0.273415 6.038661e-01 1.749554e-02 0.000000e+00 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 180 1112 - O_Lyso_21 O_Lyso_141 1 0.000000e+00 3.287331e-06 ; 0.349197 -3.287331e-06 5.987200e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 180 1114 + O_Lyso_21 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1114 O_Lyso_21 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1121 O_Lyso_21 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1128 O_Lyso_21 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1133 @@ -19845,21 +21177,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_22 OE1_Lyso_22 1 1.692979e-04 7.363810e-08 ; 0.275259 9.730622e-02 2.258362e-01 3.472228e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 181 186 N_Lyso_22 OE2_Lyso_22 1 1.692979e-04 7.363810e-08 ; 0.275259 9.730622e-02 2.258362e-01 3.472228e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 181 187 N_Lyso_22 CA_Lyso_23 1 0.000000e+00 2.286502e-06 ; 0.338790 -2.286502e-06 1.000000e+00 9.663956e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 181 191 - N_Lyso_22 C_Lyso_23 1 0.000000e+00 8.920608e-07 ; 0.313232 -8.920608e-07 1.063962e-03 3.566584e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 192 + N_Lyso_22 C_Lyso_23 1 0.000000e+00 8.221550e-07 ; 0.311109 -8.221550e-07 1.063962e-03 3.566584e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 192 + N_Lyso_22 O_Lyso_23 1 0.000000e+00 2.832628e-07 ; 0.284675 -2.832628e-07 0.000000e+00 3.503399e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 181 193 N_Lyso_22 N_Lyso_24 1 0.000000e+00 3.920693e-06 ; 0.354362 -3.920693e-06 6.306122e-03 1.290874e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 181 194 - N_Lyso_22 CA_Lyso_24 1 0.000000e+00 6.733340e-06 ; 0.370697 -6.733340e-06 3.758250e-05 8.328125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 181 195 + N_Lyso_22 CA_Lyso_24 1 0.000000e+00 2.511401e-06 ; 0.341449 -2.511401e-06 3.758250e-05 8.328125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 181 195 + N_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.104360e-06 ; 0.318854 -1.104360e-06 0.000000e+00 5.835867e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 181 196 N_Lyso_22 CD1_Lyso_24 1 0.000000e+00 1.530011e-06 ; 0.327636 -1.530011e-06 2.529730e-03 2.781392e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 198 N_Lyso_22 CD2_Lyso_24 1 0.000000e+00 1.530011e-06 ; 0.327636 -1.530011e-06 2.529730e-03 2.781392e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 199 - N_Lyso_22 CZ_Lyso_24 1 0.000000e+00 1.542126e-06 ; 0.327851 -1.542126e-06 1.243417e-03 5.146250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 202 - N_Lyso_22 OH_Lyso_24 1 0.000000e+00 8.431138e-07 ; 0.311762 -8.431138e-07 2.429175e-04 2.190375e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 181 203 - N_Lyso_22 CG_Lyso_141 1 0.000000e+00 4.083184e-06 ; 0.355563 -4.083184e-06 5.410100e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 181 1109 N_Lyso_22 CD_Lyso_141 1 3.599415e-03 1.266677e-05 ; 0.390007 2.557042e-01 3.633100e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 181 1110 N_Lyso_22 OE1_Lyso_141 1 1.081091e-03 1.670938e-06 ; 0.340029 1.748654e-01 2.522172e-03 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 181 1111 N_Lyso_22 NE2_Lyso_141 1 3.454518e-03 5.831637e-06 ; 0.345065 5.115929e-01 1.153466e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 181 1112 CA_Lyso_22 OE1_Lyso_22 1 0.000000e+00 6.371661e-07 ; 0.304570 -6.371661e-07 9.881292e-01 9.788305e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 182 186 CA_Lyso_22 OE2_Lyso_22 1 0.000000e+00 6.371661e-07 ; 0.304570 -6.371661e-07 9.881292e-01 9.788305e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 182 187 CA_Lyso_22 C_Lyso_23 1 0.000000e+00 2.083103e-05 ; 0.407280 -2.083103e-05 9.999833e-01 9.999931e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 192 - CA_Lyso_22 O_Lyso_23 1 0.000000e+00 5.543081e-06 ; 0.364737 -5.543081e-06 7.230825e-04 6.990072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 193 + CA_Lyso_22 O_Lyso_23 1 0.000000e+00 5.105359e-06 ; 0.362245 -5.105359e-06 7.230825e-04 6.990072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 193 CA_Lyso_22 N_Lyso_24 1 0.000000e+00 1.656300e-05 ; 0.399572 -1.656300e-05 9.993143e-01 3.208856e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 182 194 CA_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.254050e-04 ; 0.472998 -1.254050e-04 9.573808e-01 3.210433e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 195 CA_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.175526e-05 ; 0.439369 -5.175526e-05 4.968602e-01 1.596204e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 182 196 @@ -19870,14 +21201,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_22 CE2_Lyso_24 1 3.372929e-03 1.967754e-05 ; 0.424288 1.445386e-01 4.006730e-01 2.482478e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 201 CA_Lyso_22 CZ_Lyso_24 1 7.591641e-03 7.212164e-05 ; 0.460209 1.997771e-01 4.744707e-01 1.015495e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 202 CA_Lyso_22 OH_Lyso_24 1 5.116059e-03 4.011428e-05 ; 0.445718 1.631218e-01 4.959387e-02 2.148935e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 203 - CA_Lyso_22 NH1_Lyso_137 1 0.000000e+00 7.762721e-06 ; 0.375118 -7.762721e-06 9.683325e-04 2.501225e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 182 1068 - CA_Lyso_22 NH2_Lyso_137 1 0.000000e+00 7.762721e-06 ; 0.375118 -7.762721e-06 9.683325e-04 2.501225e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 182 1069 + CA_Lyso_22 C_Lyso_24 1 0.000000e+00 7.283340e-06 ; 0.373131 -7.283340e-06 0.000000e+00 3.604958e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 204 + CA_Lyso_22 O_Lyso_24 1 0.000000e+00 2.834136e-06 ; 0.344907 -2.834136e-06 0.000000e+00 4.758411e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 205 + CA_Lyso_22 N_Lyso_25 1 0.000000e+00 8.783918e-06 ; 0.379001 -8.783918e-06 0.000000e+00 4.093502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 182 206 + CA_Lyso_22 CA_Lyso_25 1 0.000000e+00 2.682170e-05 ; 0.415949 -2.682170e-05 0.000000e+00 1.208916e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 207 + CA_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.475046e-05 ; 0.395731 -1.475046e-05 0.000000e+00 1.160029e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 182 208 + CA_Lyso_22 CG_Lyso_25 1 0.000000e+00 1.324148e-05 ; 0.392188 -1.324148e-05 0.000000e+00 1.584557e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 209 + CA_Lyso_22 CD1_Lyso_25 1 0.000000e+00 5.051999e-06 ; 0.361928 -5.051999e-06 0.000000e+00 6.393282e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 210 + CA_Lyso_22 CD2_Lyso_25 1 0.000000e+00 5.051999e-06 ; 0.361928 -5.051999e-06 0.000000e+00 6.393282e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 211 + CA_Lyso_22 CE1_Lyso_25 1 0.000000e+00 6.877291e-06 ; 0.371351 -6.877291e-06 0.000000e+00 1.298189e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 212 + CA_Lyso_22 CE2_Lyso_25 1 0.000000e+00 6.877291e-06 ; 0.371351 -6.877291e-06 0.000000e+00 1.298189e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 213 + CA_Lyso_22 CZ_Lyso_25 1 0.000000e+00 5.933307e-06 ; 0.366810 -5.933307e-06 0.000000e+00 1.105843e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 214 + CA_Lyso_22 OH_Lyso_25 1 0.000000e+00 3.742353e-06 ; 0.352990 -3.742353e-06 0.000000e+00 9.921907e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 215 + CA_Lyso_22 O_Lyso_25 1 0.000000e+00 4.248851e-06 ; 0.356743 -4.248851e-06 0.000000e+00 1.674412e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 217 + CA_Lyso_22 CA_Lyso_26 1 0.000000e+00 6.791009e-05 ; 0.449429 -6.791009e-05 0.000000e+00 1.822525e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 219 + CA_Lyso_22 CB_Lyso_26 1 0.000000e+00 2.402784e-05 ; 0.412154 -2.402784e-05 0.000000e+00 5.557875e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 220 + CA_Lyso_22 OG1_Lyso_26 1 0.000000e+00 6.248723e-06 ; 0.368397 -6.248723e-06 0.000000e+00 2.586735e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 221 + CA_Lyso_22 CG2_Lyso_26 1 0.000000e+00 9.749035e-06 ; 0.382308 -9.749035e-06 0.000000e+00 5.877922e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 182 222 + CA_Lyso_22 CD_Lyso_27 1 0.000000e+00 2.660855e-05 ; 0.415673 -2.660855e-05 0.000000e+00 3.178612e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 182 230 CA_Lyso_22 CG_Lyso_141 1 2.757684e-02 5.041718e-04 ; 0.513262 3.770946e-01 6.284787e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 182 1109 CA_Lyso_22 CD_Lyso_141 1 1.429517e-02 9.670342e-05 ; 0.434886 5.282957e-01 1.243811e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 182 1110 CA_Lyso_22 OE1_Lyso_141 1 7.389474e-03 3.208614e-05 ; 0.403909 4.254511e-01 7.818157e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 182 1111 CA_Lyso_22 NE2_Lyso_141 1 5.814685e-03 1.171633e-05 ; 0.355395 7.214412e-01 2.974814e-02 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 182 1112 CB_Lyso_22 CA_Lyso_23 1 0.000000e+00 1.909425e-05 ; 0.404336 -1.909425e-05 1.000000e+00 9.999996e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 191 CB_Lyso_22 C_Lyso_23 1 0.000000e+00 1.123286e-05 ; 0.386848 -1.123286e-05 4.776192e-01 4.806376e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 192 + CB_Lyso_22 O_Lyso_23 1 0.000000e+00 2.161573e-06 ; 0.337208 -2.161573e-06 0.000000e+00 3.015922e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 193 CB_Lyso_22 N_Lyso_24 1 0.000000e+00 1.219051e-05 ; 0.389495 -1.219051e-05 5.355129e-01 1.444348e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 183 194 CB_Lyso_22 CA_Lyso_24 1 0.000000e+00 9.334110e-05 ; 0.461501 -9.334110e-05 5.384713e-01 1.476886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 195 CB_Lyso_22 CB_Lyso_24 1 4.336569e-03 5.006152e-05 ; 0.475400 9.391362e-02 4.916160e-01 8.068494e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 196 @@ -19888,10 +21236,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_22 CE2_Lyso_24 1 8.210302e-04 9.837966e-07 ; 0.325905 1.712983e-01 5.173077e-01 1.915200e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 201 CB_Lyso_22 CZ_Lyso_24 1 1.929908e-03 4.262280e-06 ; 0.360870 2.184596e-01 7.832008e-01 1.170072e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 202 CB_Lyso_22 OH_Lyso_24 1 1.819554e-03 3.692257e-06 ; 0.355812 2.241702e-01 3.118004e-01 4.173425e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 203 - CB_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.679629e-05 ; 0.400038 -1.679629e-05 7.197500e-05 4.671250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 263 - CB_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.679629e-05 ; 0.400038 -1.679629e-05 7.197500e-05 4.671250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 264 - CB_Lyso_22 NH1_Lyso_137 1 0.000000e+00 4.349865e-06 ; 0.357443 -4.349865e-06 3.310125e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 183 1068 - CB_Lyso_22 NH2_Lyso_137 1 0.000000e+00 4.349865e-06 ; 0.357443 -4.349865e-06 3.310125e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 183 1069 + CB_Lyso_22 C_Lyso_24 1 0.000000e+00 3.804397e-06 ; 0.353474 -3.804397e-06 0.000000e+00 3.293331e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 204 + CB_Lyso_22 O_Lyso_24 1 0.000000e+00 2.831771e-06 ; 0.344883 -2.831771e-06 0.000000e+00 4.820042e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 205 + CB_Lyso_22 N_Lyso_25 1 0.000000e+00 4.171714e-06 ; 0.356199 -4.171714e-06 0.000000e+00 3.481137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 183 206 + CB_Lyso_22 CA_Lyso_25 1 0.000000e+00 1.514552e-05 ; 0.396604 -1.514552e-05 0.000000e+00 1.435235e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 207 + CB_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.102254e-05 ; 0.386240 -1.102254e-05 0.000000e+00 1.105524e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 208 + CB_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998313e-06 ; 0.371891 -6.998313e-06 0.000000e+00 2.861892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 209 + CB_Lyso_22 CD1_Lyso_25 1 0.000000e+00 3.002022e-06 ; 0.346565 -3.002022e-06 0.000000e+00 6.993752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 210 + CB_Lyso_22 CD2_Lyso_25 1 0.000000e+00 3.002022e-06 ; 0.346565 -3.002022e-06 0.000000e+00 6.993752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 211 + CB_Lyso_22 CE1_Lyso_25 1 0.000000e+00 4.750759e-06 ; 0.360078 -4.750759e-06 0.000000e+00 1.069193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 212 + CB_Lyso_22 CE2_Lyso_25 1 0.000000e+00 4.750759e-06 ; 0.360078 -4.750759e-06 0.000000e+00 1.069193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 213 + CB_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.714658e-06 ; 0.352771 -3.714658e-06 0.000000e+00 1.031178e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 214 + CB_Lyso_22 OH_Lyso_25 1 0.000000e+00 3.967996e-06 ; 0.354716 -3.967996e-06 0.000000e+00 1.041586e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 215 + CB_Lyso_22 O_Lyso_25 1 0.000000e+00 2.031271e-06 ; 0.335465 -2.031271e-06 0.000000e+00 1.515795e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 217 + CB_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.273185e-05 ; 0.422910 -3.273185e-05 0.000000e+00 1.740350e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 219 + CB_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.761061e-05 ; 0.427835 -3.761061e-05 0.000000e+00 4.746490e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 220 + CB_Lyso_22 OG1_Lyso_26 1 0.000000e+00 2.938769e-06 ; 0.345950 -2.938769e-06 0.000000e+00 2.075487e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 221 + CB_Lyso_22 CG2_Lyso_26 1 0.000000e+00 7.858393e-06 ; 0.375501 -7.858393e-06 0.000000e+00 5.975030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 222 + CB_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.546269e-05 ; 0.397289 -1.546269e-05 0.000000e+00 1.455485e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 228 + CB_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.267566e-05 ; 0.390764 -1.267566e-05 0.000000e+00 2.777925e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 230 CB_Lyso_22 CG_Lyso_141 1 9.901428e-03 1.219392e-04 ; 0.480553 2.009984e-01 2.838012e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 183 1109 CB_Lyso_22 CD_Lyso_141 1 9.772830e-03 5.922862e-05 ; 0.426991 4.031337e-01 7.068807e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 183 1110 CB_Lyso_22 OE1_Lyso_141 1 5.417193e-03 2.271105e-05 ; 0.401554 3.230363e-01 4.923762e-03 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 183 1111 @@ -19900,6 +21263,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_22 N_Lyso_23 1 0.000000e+00 2.601777e-05 ; 0.414896 -2.601777e-05 9.644342e-01 9.897580e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 190 CG_Lyso_22 CA_Lyso_23 1 0.000000e+00 4.946442e-05 ; 0.437715 -4.946442e-05 3.738368e-01 5.346286e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 191 CG_Lyso_22 C_Lyso_23 1 0.000000e+00 6.054322e-05 ; 0.445149 -6.054322e-05 2.674952e-02 1.960857e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 192 + CG_Lyso_22 O_Lyso_23 1 0.000000e+00 4.483038e-06 ; 0.358342 -4.483038e-06 0.000000e+00 1.670150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 193 CG_Lyso_22 N_Lyso_24 1 0.000000e+00 3.168408e-05 ; 0.421765 -3.168408e-05 2.086743e-02 4.882251e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 194 CG_Lyso_22 CA_Lyso_24 1 0.000000e+00 2.459679e-04 ; 0.500311 -2.459679e-04 3.333147e-02 7.779538e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 195 CG_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.410706e-04 ; 0.477661 -1.410706e-04 5.276514e-02 5.035311e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 196 @@ -19910,26 +21274,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_22 CE2_Lyso_24 1 9.241120e-04 1.245386e-06 ; 0.332351 1.714294e-01 4.469945e-01 1.650712e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 201 CG_Lyso_22 CZ_Lyso_24 1 1.575996e-03 2.932243e-06 ; 0.350704 2.117631e-01 5.569572e-01 9.465057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 202 CG_Lyso_22 OH_Lyso_24 1 1.336761e-03 1.954253e-06 ; 0.336890 2.285949e-01 3.439924e-01 4.228512e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 203 - CG_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.785697e-05 ; 0.428067 -3.785697e-05 3.163900e-04 6.506300e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 825 - CG_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.292993e-05 ; 0.391411 -1.292993e-05 4.999175e-04 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 184 829 - CG_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.840164e-05 ; 0.403093 -1.840164e-05 3.122575e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1064 - CG_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.733087e-05 ; 0.401084 -1.733087e-05 4.994525e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1065 - CG_Lyso_22 NE_Lyso_137 1 0.000000e+00 3.763656e-06 ; 0.353157 -3.763656e-06 9.746450e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1066 + CG_Lyso_22 C_Lyso_24 1 0.000000e+00 3.743769e-06 ; 0.353001 -3.743769e-06 0.000000e+00 2.199631e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 204 + CG_Lyso_22 O_Lyso_24 1 0.000000e+00 3.683558e-06 ; 0.352524 -3.683558e-06 0.000000e+00 3.000308e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 205 + CG_Lyso_22 N_Lyso_25 1 0.000000e+00 4.031341e-06 ; 0.355185 -4.031341e-06 0.000000e+00 2.711577e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 206 + CG_Lyso_22 CA_Lyso_25 1 0.000000e+00 1.512035e-05 ; 0.396549 -1.512035e-05 0.000000e+00 1.237605e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 207 + CG_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.382501e-05 ; 0.393600 -1.382501e-05 0.000000e+00 1.160504e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 208 + CG_Lyso_22 CG_Lyso_25 1 0.000000e+00 7.126859e-06 ; 0.372456 -7.126859e-06 0.000000e+00 3.268270e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 209 + CG_Lyso_22 CD1_Lyso_25 1 0.000000e+00 2.979302e-06 ; 0.346345 -2.979302e-06 0.000000e+00 6.429042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 210 + CG_Lyso_22 CD2_Lyso_25 1 0.000000e+00 2.979302e-06 ; 0.346345 -2.979302e-06 0.000000e+00 6.429042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 211 + CG_Lyso_22 CE1_Lyso_25 1 0.000000e+00 3.863081e-06 ; 0.353925 -3.863081e-06 0.000000e+00 1.119795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 212 + CG_Lyso_22 CE2_Lyso_25 1 0.000000e+00 3.863081e-06 ; 0.353925 -3.863081e-06 0.000000e+00 1.119795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 213 + CG_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.501350e-06 ; 0.351037 -3.501350e-06 0.000000e+00 1.112120e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 214 + CG_Lyso_22 OH_Lyso_25 1 0.000000e+00 6.667217e-06 ; 0.370392 -6.667217e-06 0.000000e+00 1.252371e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 215 + CG_Lyso_22 O_Lyso_25 1 0.000000e+00 2.057731e-06 ; 0.335827 -2.057731e-06 0.000000e+00 1.651735e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 217 + CG_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.453359e-05 ; 0.424802 -3.453359e-05 0.000000e+00 2.520895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 219 + CG_Lyso_22 CB_Lyso_26 1 0.000000e+00 1.276953e-05 ; 0.391004 -1.276953e-05 0.000000e+00 6.551630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 220 + CG_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.072661e-06 ; 0.347237 -3.072661e-06 0.000000e+00 2.843127e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 221 + CG_Lyso_22 CG2_Lyso_26 1 0.000000e+00 7.649486e-06 ; 0.374659 -7.649486e-06 0.000000e+00 7.186707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 222 + CG_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.605348e-05 ; 0.398533 -1.605348e-05 0.000000e+00 1.869547e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 228 + CG_Lyso_22 CG2_Lyso_27 1 0.000000e+00 1.153196e-05 ; 0.387697 -1.153196e-05 0.000000e+00 1.450865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 229 + CG_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.318041e-05 ; 0.392037 -1.318041e-05 0.000000e+00 3.700145e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 230 + CG_Lyso_22 CA_Lyso_105 1 0.000000e+00 3.209843e-05 ; 0.422221 -3.209843e-05 0.000000e+00 1.216855e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 816 + CG_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.130211e-06 ; 0.336797 -2.130211e-06 0.000000e+00 2.139815e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 818 + CG_Lyso_22 NE2_Lyso_105 1 0.000000e+00 6.368471e-06 ; 0.368980 -6.368471e-06 0.000000e+00 1.192097e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 184 821 CG_Lyso_22 CZ_Lyso_137 1 5.450195e-03 3.686337e-05 ; 0.434874 2.014508e-01 2.843815e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 184 1067 CG_Lyso_22 NH1_Lyso_137 1 8.622557e-03 3.413931e-05 ; 0.397744 5.444493e-01 1.337911e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1068 CG_Lyso_22 NH2_Lyso_137 1 8.622557e-03 3.413931e-05 ; 0.397744 5.444493e-01 1.337911e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1069 - CG_Lyso_22 CA_Lyso_141 1 0.000000e+00 3.538865e-05 ; 0.425669 -3.538865e-05 5.350725e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 1107 CG_Lyso_22 CB_Lyso_141 1 4.617725e-03 6.162259e-05 ; 0.487026 8.650797e-02 1.692505e-03 2.366875e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1108 CG_Lyso_22 CG_Lyso_141 1 7.665948e-03 3.010585e-05 ; 0.397205 4.880011e-01 1.036926e-02 2.497700e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1109 CG_Lyso_22 CD_Lyso_141 1 5.982280e-03 1.358974e-05 ; 0.362569 6.583584e-01 2.237545e-02 5.200175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 184 1110 CG_Lyso_22 OE1_Lyso_141 1 1.645700e-03 1.282806e-06 ; 0.303367 5.278131e-01 1.241104e-02 2.500700e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 184 1111 CG_Lyso_22 NE2_Lyso_141 1 4.911732e-03 7.424278e-06 ; 0.338769 8.123722e-01 4.484877e-02 1.108337e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 184 1112 - CG_Lyso_22 O_Lyso_141 1 0.000000e+00 2.623307e-06 ; 0.342692 -2.623307e-06 1.486875e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 184 1114 + CG_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.203168e-05 ; 0.389070 -1.203168e-05 0.000000e+00 1.547375e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 184 1119 CD_Lyso_22 C_Lyso_22 1 0.000000e+00 1.847723e-06 ; 0.332828 -1.847723e-06 7.795942e-01 7.168914e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 188 CD_Lyso_22 O_Lyso_22 1 0.000000e+00 2.944658e-07 ; 0.285597 -2.944658e-07 2.782963e-01 1.188725e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 189 CD_Lyso_22 N_Lyso_23 1 0.000000e+00 2.640147e-05 ; 0.415402 -2.640147e-05 1.333034e-02 1.117988e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 185 190 - CD_Lyso_22 CA_Lyso_23 1 0.000000e+00 4.526154e-06 ; 0.358628 -4.526154e-06 4.534400e-04 2.389685e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 191 - CD_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.736159e-06 ; 0.365779 -5.736159e-06 7.075825e-04 2.303810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 196 + CD_Lyso_22 CA_Lyso_23 1 0.000000e+00 3.406855e-06 ; 0.350238 -3.406855e-06 4.534400e-04 2.389685e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 191 + CD_Lyso_22 C_Lyso_23 1 0.000000e+00 3.046405e-06 ; 0.346989 -3.046405e-06 0.000000e+00 4.449477e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 192 + CD_Lyso_22 O_Lyso_23 1 0.000000e+00 5.090420e-07 ; 0.298925 -5.090420e-07 0.000000e+00 3.096670e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 193 + CD_Lyso_22 N_Lyso_24 1 0.000000e+00 1.749642e-06 ; 0.331319 -1.749642e-06 0.000000e+00 4.107760e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 185 194 + CD_Lyso_22 CA_Lyso_24 1 0.000000e+00 6.755217e-06 ; 0.370797 -6.755217e-06 0.000000e+00 1.953165e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 195 + CD_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.047668e-06 ; 0.361902 -5.047668e-06 7.075825e-04 2.303810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 196 CD_Lyso_22 CG_Lyso_24 1 0.000000e+00 4.112332e-05 ; 0.431030 -4.112332e-05 7.669750e-03 4.256068e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 197 CD_Lyso_22 CD1_Lyso_24 1 1.425293e-03 3.153276e-06 ; 0.360974 1.610594e-01 2.127799e-01 9.593165e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 198 CD_Lyso_22 CD2_Lyso_24 1 1.425293e-03 3.153276e-06 ; 0.360974 1.610594e-01 2.127799e-01 9.593165e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 199 @@ -19937,11 +21322,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_22 CE2_Lyso_24 1 8.536815e-04 9.427720e-07 ; 0.321503 1.932525e-01 3.649557e-01 8.855935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 201 CD_Lyso_22 CZ_Lyso_24 1 1.645738e-03 3.583673e-06 ; 0.360021 1.889440e-01 2.428999e-01 6.403647e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 202 CD_Lyso_22 OH_Lyso_24 1 5.084031e-04 3.505651e-07 ; 0.297231 1.843264e-01 1.538734e-01 4.433562e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 203 + CD_Lyso_22 C_Lyso_24 1 0.000000e+00 2.992273e-06 ; 0.346471 -2.992273e-06 0.000000e+00 3.882560e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 204 + CD_Lyso_22 O_Lyso_24 1 0.000000e+00 5.899132e-07 ; 0.302621 -5.899132e-07 0.000000e+00 1.336029e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 205 + CD_Lyso_22 CA_Lyso_25 1 0.000000e+00 6.078033e-06 ; 0.367548 -6.078033e-06 0.000000e+00 5.669595e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 207 + CD_Lyso_22 CB_Lyso_25 1 0.000000e+00 3.562203e-06 ; 0.351541 -3.562203e-06 0.000000e+00 7.992735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 208 + CD_Lyso_22 CG_Lyso_25 1 0.000000e+00 2.869151e-06 ; 0.345260 -2.869151e-06 0.000000e+00 2.847692e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 209 + CD_Lyso_22 CD1_Lyso_25 1 0.000000e+00 2.501480e-06 ; 0.341337 -2.501480e-06 0.000000e+00 5.998495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 210 + CD_Lyso_22 CD2_Lyso_25 1 0.000000e+00 2.501480e-06 ; 0.341337 -2.501480e-06 0.000000e+00 5.998495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 211 + CD_Lyso_22 CE1_Lyso_25 1 0.000000e+00 1.381472e-06 ; 0.324859 -1.381472e-06 0.000000e+00 8.614565e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 212 + CD_Lyso_22 CE2_Lyso_25 1 0.000000e+00 1.381472e-06 ; 0.324859 -1.381472e-06 0.000000e+00 8.614565e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 213 + CD_Lyso_22 CZ_Lyso_25 1 0.000000e+00 1.267553e-06 ; 0.322538 -1.267553e-06 0.000000e+00 8.595705e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 214 + CD_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.215352e-06 ; 0.321409 -1.215352e-06 0.000000e+00 1.129209e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 215 + CD_Lyso_22 CA_Lyso_26 1 0.000000e+00 1.379309e-05 ; 0.393525 -1.379309e-05 0.000000e+00 2.089262e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 219 + CD_Lyso_22 CB_Lyso_26 1 0.000000e+00 5.112444e-06 ; 0.362287 -5.112444e-06 0.000000e+00 6.954147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 220 + CD_Lyso_22 OG1_Lyso_26 1 0.000000e+00 1.268642e-06 ; 0.322561 -1.268642e-06 0.000000e+00 2.977355e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 221 + CD_Lyso_22 CG2_Lyso_26 1 0.000000e+00 3.874798e-06 ; 0.354014 -3.874798e-06 0.000000e+00 8.845570e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 222 + CD_Lyso_22 CG1_Lyso_27 1 0.000000e+00 6.658420e-06 ; 0.370352 -6.658420e-06 0.000000e+00 2.014557e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 228 + CD_Lyso_22 CG2_Lyso_27 1 0.000000e+00 4.819478e-06 ; 0.360509 -4.819478e-06 0.000000e+00 1.639682e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 229 + CD_Lyso_22 CD_Lyso_27 1 0.000000e+00 5.387515e-06 ; 0.363872 -5.387515e-06 0.000000e+00 3.599705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 230 CD_Lyso_22 CE_Lyso_35 1 3.195126e-03 2.260862e-05 ; 0.438158 1.128865e-01 1.264792e-02 5.397000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 287 CD_Lyso_22 NZ_Lyso_35 1 9.593087e-04 1.874974e-06 ; 0.353595 1.227048e-01 1.527812e-02 4.250500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 185 288 - CD_Lyso_22 CA_Lyso_106 1 0.000000e+00 1.586703e-05 ; 0.398145 -1.586703e-05 2.657950e-04 8.292275e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 185 825 - CD_Lyso_22 CG_Lyso_137 1 0.000000e+00 7.110076e-06 ; 0.372383 -7.110076e-06 4.994975e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 1064 - CD_Lyso_22 CD_Lyso_137 1 0.000000e+00 7.110127e-06 ; 0.372383 -7.110127e-06 4.994700e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 1065 + CD_Lyso_22 CG_Lyso_105 1 0.000000e+00 1.235257e-06 ; 0.321845 -1.235257e-06 0.000000e+00 3.535870e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 818 + CD_Lyso_22 NE2_Lyso_105 1 0.000000e+00 3.324977e-07 ; 0.288502 -3.324977e-07 0.000000e+00 2.100810e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 185 821 + CD_Lyso_22 O_Lyso_105 1 0.000000e+00 8.510478e-07 ; 0.312006 -8.510478e-07 0.000000e+00 1.395220e-03 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 185 823 CD_Lyso_22 CZ_Lyso_137 1 6.052303e-03 1.361577e-05 ; 0.361982 6.725727e-01 2.385844e-02 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 185 1067 CD_Lyso_22 NH1_Lyso_137 1 2.246365e-03 1.908705e-06 ; 0.307758 6.609397e-01 2.263773e-02 2.499250e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 185 1068 CD_Lyso_22 NH2_Lyso_137 1 2.246365e-03 1.908705e-06 ; 0.307758 6.609397e-01 2.263773e-02 2.499250e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 185 1069 @@ -19951,32 +21354,50 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_22 CD_Lyso_141 1 6.177968e-03 1.277290e-05 ; 0.356923 7.470365e-01 3.339221e-02 6.187075e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 185 1110 CD_Lyso_22 OE1_Lyso_141 1 1.688015e-03 1.252728e-06 ; 0.300894 5.686382e-01 1.492296e-02 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 185 1111 CD_Lyso_22 NE2_Lyso_141 1 2.185897e-03 1.508759e-06 ; 0.297280 7.917344e-01 4.777838e-02 1.339237e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 185 1112 + CD_Lyso_22 CG2_Lyso_142 1 0.000000e+00 8.863313e-07 ; 0.313064 -8.863313e-07 0.000000e+00 2.066513e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 185 1119 OE1_Lyso_22 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 186 OE1_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 187 OE1_Lyso_22 C_Lyso_22 1 6.613366e-04 1.230497e-06 ; 0.350706 8.885964e-02 2.179030e-01 3.941538e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 188 OE1_Lyso_22 O_Lyso_22 1 0.000000e+00 2.105752e-06 ; 0.336473 -2.105752e-06 3.351175e-01 1.156643e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 189 - OE1_Lyso_22 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 193 - OE1_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.164254e-06 ; 0.320261 -1.164254e-06 2.525750e-05 3.183200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 197 + OE1_Lyso_22 N_Lyso_23 1 0.000000e+00 1.145778e-06 ; 0.319834 -1.145778e-06 0.000000e+00 1.603430e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 186 190 + OE1_Lyso_22 CA_Lyso_23 1 0.000000e+00 7.856574e-07 ; 0.309934 -7.856574e-07 0.000000e+00 6.164215e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 191 + OE1_Lyso_22 O_Lyso_23 1 0.000000e+00 4.386564e-06 ; 0.357693 -4.386564e-06 0.000000e+00 4.677909e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 193 + OE1_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.507512e-06 ; 0.327231 -1.507512e-06 0.000000e+00 6.437515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 195 + OE1_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.997821e-06 ; 0.335001 -1.997821e-06 0.000000e+00 1.161568e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 196 + OE1_Lyso_22 CG_Lyso_24 1 0.000000e+00 7.467735e-07 ; 0.308626 -7.467735e-07 0.000000e+00 3.069352e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 197 OE1_Lyso_22 CD1_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 198 OE1_Lyso_22 CD2_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 199 OE1_Lyso_22 CE1_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 200 OE1_Lyso_22 CE2_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 201 OE1_Lyso_22 CZ_Lyso_24 1 6.008608e-04 5.896679e-07 ; 0.315238 1.530665e-01 7.290224e-02 3.833260e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 202 OE1_Lyso_22 OH_Lyso_24 1 1.333292e-04 2.855430e-08 ; 0.244601 1.556393e-01 6.893340e-02 3.449502e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 203 - OE1_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 205 - OE1_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 217 + OE1_Lyso_22 C_Lyso_24 1 0.000000e+00 6.797736e-07 ; 0.306218 -6.797736e-07 0.000000e+00 1.594615e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 204 + OE1_Lyso_22 O_Lyso_24 1 0.000000e+00 6.087122e-06 ; 0.367593 -6.087122e-06 0.000000e+00 2.636887e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 205 + OE1_Lyso_22 CA_Lyso_25 1 0.000000e+00 3.755976e-06 ; 0.353097 -3.755976e-06 0.000000e+00 3.100260e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 207 + OE1_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.925471e-06 ; 0.333973 -1.925471e-06 0.000000e+00 4.680450e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 208 + OE1_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998390e-07 ; 0.306961 -6.998390e-07 0.000000e+00 1.940110e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 209 + OE1_Lyso_22 CD1_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 210 + OE1_Lyso_22 CD2_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 211 + OE1_Lyso_22 CE1_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 212 + OE1_Lyso_22 CE2_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 213 + OE1_Lyso_22 CZ_Lyso_25 1 0.000000e+00 4.205844e-07 ; 0.294208 -4.205844e-07 0.000000e+00 5.548285e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 214 + OE1_Lyso_22 OH_Lyso_25 1 0.000000e+00 9.798712e-07 ; 0.315692 -9.798712e-07 0.000000e+00 7.893352e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 215 + OE1_Lyso_22 O_Lyso_25 1 0.000000e+00 2.709520e-06 ; 0.343617 -2.709520e-06 0.000000e+00 3.072322e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 217 + OE1_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.420244e-06 ; 0.350352 -3.420244e-06 0.000000e+00 1.613147e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 219 + OE1_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.962357e-06 ; 0.354674 -3.962357e-06 0.000000e+00 4.632427e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 220 + OE1_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.146744e-07 ; 0.287181 -3.146744e-07 0.000000e+00 2.273240e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 221 + OE1_Lyso_22 CG2_Lyso_26 1 0.000000e+00 2.632777e-06 ; 0.342795 -2.632777e-06 0.000000e+00 6.357240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 222 OE1_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 224 + OE1_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.655051e-06 ; 0.329788 -1.655051e-06 0.000000e+00 1.582617e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 228 + OE1_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.308618e-06 ; 0.323396 -1.308618e-06 0.000000e+00 2.351615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 230 OE1_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 232 OE1_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 236 OE1_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 244 OE1_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 248 OE1_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 258 - OE1_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 263 - OE1_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 264 OE1_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 266 OE1_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 274 OE1_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 281 - OE1_Lyso_22 CD_Lyso_35 1 0.000000e+00 2.081758e-06 ; 0.336152 -2.081758e-06 2.370350e-04 2.453500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 286 OE1_Lyso_22 CE_Lyso_35 1 6.873793e-04 1.546866e-06 ; 0.362001 7.636253e-02 6.263095e-03 7.664000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 287 OE1_Lyso_22 NZ_Lyso_35 1 1.230537e-04 3.726210e-08 ; 0.259137 1.015926e-01 1.017739e-02 8.120750e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 186 288 OE1_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 290 @@ -20073,12 +21494,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 788 OE1_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 796 OE1_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 803 - OE1_Lyso_22 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 814 + OE1_Lyso_22 O_Lyso_104 1 0.000000e+00 2.510621e-06 ; 0.341441 -2.510621e-06 0.000000e+00 1.440142e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 814 + OE1_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.611488e-07 ; 0.282753 -2.611488e-07 0.000000e+00 2.748772e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 818 OE1_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 820 - OE1_Lyso_22 O_Lyso_105 1 0.000000e+00 2.448198e-06 ; 0.340725 -2.448198e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 823 - OE1_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.774251e-06 ; 0.353239 -3.774251e-06 4.994350e-04 7.513500e-05 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 186 825 - OE1_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.670643e-06 ; 0.343203 -2.670643e-06 1.535000e-05 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 827 - OE1_Lyso_22 O_Lyso_106 1 0.000000e+00 2.922847e-06 ; 0.345794 -2.922847e-06 2.885200e-04 5.424125e-04 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 831 + OE1_Lyso_22 NE2_Lyso_105 1 0.000000e+00 9.008147e-08 ; 0.258754 -9.008147e-08 0.000000e+00 1.641307e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 186 821 + OE1_Lyso_22 O_Lyso_105 1 0.000000e+00 2.386717e-06 ; 0.340004 -2.386717e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 823 + OE1_Lyso_22 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 831 OE1_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 835 OE1_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 841 OE1_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 842 @@ -20119,8 +21540,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1045 OE1_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1054 OE1_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1060 - OE1_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.831312e-06 ; 0.332581 -1.831312e-06 5.000575e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 1064 - OE1_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.831278e-06 ; 0.332580 -1.831278e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 1065 OE1_Lyso_22 NE_Lyso_137 1 5.617449e-04 5.393588e-07 ; 0.314092 1.462650e-01 2.216650e-03 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 186 1066 OE1_Lyso_22 CZ_Lyso_137 1 2.401928e-03 2.254460e-06 ; 0.312906 6.397606e-01 2.057342e-02 2.498225e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 186 1067 OE1_Lyso_22 NH1_Lyso_137 1 5.514866e-04 1.170824e-07 ; 0.244245 6.494092e-01 2.148943e-02 2.500650e-04 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 186 1068 @@ -20137,7 +21556,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 OE1_Lyso_141 1 1.673551e-03 9.897378e-07 ; 0.289721 7.074532e-01 2.792757e-02 1.007495e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 1111 OE1_Lyso_22 NE2_Lyso_141 1 7.162714e-04 1.661353e-07 ; 0.247874 7.720284e-01 3.748146e-02 1.148367e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 186 1112 OE1_Lyso_22 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1114 - OE1_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.489845e-06 ; 0.326910 -1.489845e-06 3.077500e-06 1.749365e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 186 1119 + OE1_Lyso_22 CG2_Lyso_142 1 0.000000e+00 2.528994e-07 ; 0.281998 -2.528994e-07 0.000000e+00 2.197280e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 186 1119 OE1_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1121 OE1_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1128 OE1_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1133 @@ -20166,28 +21585,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 187 OE2_Lyso_22 C_Lyso_22 1 6.613366e-04 1.230497e-06 ; 0.350706 8.885964e-02 2.179030e-01 3.941538e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 188 OE2_Lyso_22 O_Lyso_22 1 0.000000e+00 2.105752e-06 ; 0.336473 -2.105752e-06 3.351175e-01 1.156643e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 189 - OE2_Lyso_22 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 193 - OE2_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.164254e-06 ; 0.320261 -1.164254e-06 2.525750e-05 3.183200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 197 + OE2_Lyso_22 N_Lyso_23 1 0.000000e+00 1.145778e-06 ; 0.319834 -1.145778e-06 0.000000e+00 1.603430e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 187 190 + OE2_Lyso_22 CA_Lyso_23 1 0.000000e+00 7.856574e-07 ; 0.309934 -7.856574e-07 0.000000e+00 6.164215e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 191 + OE2_Lyso_22 O_Lyso_23 1 0.000000e+00 4.386564e-06 ; 0.357693 -4.386564e-06 0.000000e+00 4.677909e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 193 + OE2_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.507512e-06 ; 0.327231 -1.507512e-06 0.000000e+00 6.437515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 195 + OE2_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.997821e-06 ; 0.335001 -1.997821e-06 0.000000e+00 1.161568e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 196 + OE2_Lyso_22 CG_Lyso_24 1 0.000000e+00 7.467735e-07 ; 0.308626 -7.467735e-07 0.000000e+00 3.069352e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 197 OE2_Lyso_22 CD1_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 198 OE2_Lyso_22 CD2_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 199 OE2_Lyso_22 CE1_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 200 OE2_Lyso_22 CE2_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 201 OE2_Lyso_22 CZ_Lyso_24 1 6.008608e-04 5.896679e-07 ; 0.315238 1.530665e-01 7.290224e-02 3.833260e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 202 OE2_Lyso_22 OH_Lyso_24 1 1.333292e-04 2.855430e-08 ; 0.244601 1.556393e-01 6.893340e-02 3.449502e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 203 - OE2_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 205 - OE2_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 217 + OE2_Lyso_22 C_Lyso_24 1 0.000000e+00 6.797736e-07 ; 0.306218 -6.797736e-07 0.000000e+00 1.594615e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 204 + OE2_Lyso_22 O_Lyso_24 1 0.000000e+00 6.087122e-06 ; 0.367593 -6.087122e-06 0.000000e+00 2.636887e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 205 + OE2_Lyso_22 CA_Lyso_25 1 0.000000e+00 3.755976e-06 ; 0.353097 -3.755976e-06 0.000000e+00 3.100260e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 207 + OE2_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.925471e-06 ; 0.333973 -1.925471e-06 0.000000e+00 4.680450e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 208 + OE2_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998390e-07 ; 0.306961 -6.998390e-07 0.000000e+00 1.940110e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 209 + OE2_Lyso_22 CD1_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 210 + OE2_Lyso_22 CD2_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 211 + OE2_Lyso_22 CE1_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 212 + OE2_Lyso_22 CE2_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 213 + OE2_Lyso_22 CZ_Lyso_25 1 0.000000e+00 4.205844e-07 ; 0.294208 -4.205844e-07 0.000000e+00 5.548285e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 214 + OE2_Lyso_22 OH_Lyso_25 1 0.000000e+00 9.798712e-07 ; 0.315692 -9.798712e-07 0.000000e+00 7.893352e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 215 + OE2_Lyso_22 O_Lyso_25 1 0.000000e+00 2.709520e-06 ; 0.343617 -2.709520e-06 0.000000e+00 3.072322e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 217 + OE2_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.420244e-06 ; 0.350352 -3.420244e-06 0.000000e+00 1.613147e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 219 + OE2_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.962357e-06 ; 0.354674 -3.962357e-06 0.000000e+00 4.632427e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 220 + OE2_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.146744e-07 ; 0.287181 -3.146744e-07 0.000000e+00 2.273240e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 221 + OE2_Lyso_22 CG2_Lyso_26 1 0.000000e+00 2.632777e-06 ; 0.342795 -2.632777e-06 0.000000e+00 6.357240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 222 OE2_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 224 + OE2_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.655051e-06 ; 0.329788 -1.655051e-06 0.000000e+00 1.582617e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 228 + OE2_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.308618e-06 ; 0.323396 -1.308618e-06 0.000000e+00 2.351615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 230 OE2_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 232 OE2_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 236 OE2_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 244 OE2_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 248 OE2_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 258 - OE2_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 263 - OE2_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 264 OE2_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 266 OE2_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 274 OE2_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 281 - OE2_Lyso_22 CD_Lyso_35 1 0.000000e+00 2.081758e-06 ; 0.336152 -2.081758e-06 2.370350e-04 2.453500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 286 OE2_Lyso_22 CE_Lyso_35 1 6.873793e-04 1.546866e-06 ; 0.362001 7.636253e-02 6.263095e-03 7.664000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 287 OE2_Lyso_22 NZ_Lyso_35 1 1.230537e-04 3.726210e-08 ; 0.259137 1.015926e-01 1.017739e-02 8.120750e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 187 288 OE2_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 290 @@ -20284,12 +21720,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 788 OE2_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 796 OE2_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 803 - OE2_Lyso_22 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 814 + OE2_Lyso_22 O_Lyso_104 1 0.000000e+00 2.510621e-06 ; 0.341441 -2.510621e-06 0.000000e+00 1.440142e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 814 + OE2_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.611488e-07 ; 0.282753 -2.611488e-07 0.000000e+00 2.748772e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 818 OE2_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 820 - OE2_Lyso_22 O_Lyso_105 1 0.000000e+00 2.448198e-06 ; 0.340725 -2.448198e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 823 - OE2_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.774251e-06 ; 0.353239 -3.774251e-06 4.994350e-04 7.513500e-05 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 187 825 - OE2_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.670643e-06 ; 0.343203 -2.670643e-06 1.535000e-05 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 827 - OE2_Lyso_22 O_Lyso_106 1 0.000000e+00 2.922847e-06 ; 0.345794 -2.922847e-06 2.885200e-04 5.424125e-04 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 831 + OE2_Lyso_22 NE2_Lyso_105 1 0.000000e+00 9.008147e-08 ; 0.258754 -9.008147e-08 0.000000e+00 1.641307e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 187 821 + OE2_Lyso_22 O_Lyso_105 1 0.000000e+00 2.386717e-06 ; 0.340004 -2.386717e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 823 + OE2_Lyso_22 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 831 OE2_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 835 OE2_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 841 OE2_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 842 @@ -20330,8 +21766,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1045 OE2_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1054 OE2_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1060 - OE2_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.831312e-06 ; 0.332581 -1.831312e-06 5.000575e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 1064 - OE2_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.831278e-06 ; 0.332580 -1.831278e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 1065 OE2_Lyso_22 NE_Lyso_137 1 5.617449e-04 5.393588e-07 ; 0.314092 1.462650e-01 2.216650e-03 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 187 1066 OE2_Lyso_22 CZ_Lyso_137 1 2.401928e-03 2.254460e-06 ; 0.312906 6.397606e-01 2.057342e-02 2.498225e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 187 1067 OE2_Lyso_22 NH1_Lyso_137 1 5.514866e-04 1.170824e-07 ; 0.244245 6.494092e-01 2.148943e-02 2.500650e-04 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 187 1068 @@ -20348,7 +21782,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 OE1_Lyso_141 1 1.673551e-03 9.897378e-07 ; 0.289721 7.074532e-01 2.792757e-02 1.007495e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 1111 OE2_Lyso_22 NE2_Lyso_141 1 7.162714e-04 1.661353e-07 ; 0.247874 7.720284e-01 3.748146e-02 1.148367e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 187 1112 OE2_Lyso_22 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1114 - OE2_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.489845e-06 ; 0.326910 -1.489845e-06 3.077500e-06 1.749365e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 187 1119 + OE2_Lyso_22 CG2_Lyso_142 1 0.000000e+00 2.528994e-07 ; 0.281998 -2.528994e-07 0.000000e+00 2.197280e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 187 1119 OE2_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1121 OE2_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1128 OE2_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1133 @@ -20384,7 +21818,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_22 CE1_Lyso_24 1 2.025942e-03 6.037902e-06 ; 0.379353 1.699448e-01 4.479303e-01 1.702104e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 200 C_Lyso_22 CE2_Lyso_24 1 2.025942e-03 6.037902e-06 ; 0.379353 1.699448e-01 4.479303e-01 1.702104e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 201 C_Lyso_22 CZ_Lyso_24 1 3.695368e-03 1.644031e-05 ; 0.405548 2.076565e-01 2.692310e-01 4.951600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 202 - C_Lyso_22 NE2_Lyso_141 1 0.000000e+00 2.710806e-06 ; 0.343630 -2.710806e-06 8.520300e-04 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 188 1112 + C_Lyso_22 C_Lyso_24 1 0.000000e+00 1.580631e-06 ; 0.328526 -1.580631e-06 0.000000e+00 4.923646e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 204 + C_Lyso_22 O_Lyso_24 1 0.000000e+00 5.379079e-07 ; 0.300303 -5.379079e-07 0.000000e+00 4.202410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 188 205 + C_Lyso_22 N_Lyso_25 1 0.000000e+00 4.592287e-07 ; 0.296371 -4.592287e-07 0.000000e+00 5.851647e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 188 206 + C_Lyso_22 CA_Lyso_25 1 0.000000e+00 4.159667e-06 ; 0.356113 -4.159667e-06 0.000000e+00 7.137445e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 188 207 + C_Lyso_22 CB_Lyso_25 1 0.000000e+00 2.083446e-06 ; 0.336175 -2.083446e-06 0.000000e+00 6.468837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 188 208 + C_Lyso_22 CD1_Lyso_25 1 0.000000e+00 3.031291e-06 ; 0.346845 -3.031291e-06 0.000000e+00 4.283335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 210 + C_Lyso_22 CD2_Lyso_25 1 0.000000e+00 3.031291e-06 ; 0.346845 -3.031291e-06 0.000000e+00 4.283335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 211 + C_Lyso_22 CE1_Lyso_25 1 0.000000e+00 1.206126e-06 ; 0.321205 -1.206126e-06 0.000000e+00 7.531835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 212 + C_Lyso_22 CE2_Lyso_25 1 0.000000e+00 1.206126e-06 ; 0.321205 -1.206126e-06 0.000000e+00 7.531835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 213 + C_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.081102e-06 ; 0.347317 -3.081102e-06 0.000000e+00 4.855652e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 214 + C_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.268823e-06 ; 0.322565 -1.268823e-06 0.000000e+00 2.980450e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 188 215 + C_Lyso_22 CB_Lyso_26 1 0.000000e+00 1.448214e-05 ; 0.395126 -1.448214e-05 0.000000e+00 2.951192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 188 220 + C_Lyso_22 OG1_Lyso_26 1 0.000000e+00 1.161792e-06 ; 0.320204 -1.161792e-06 0.000000e+00 1.614262e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 188 221 + C_Lyso_22 CG2_Lyso_26 1 0.000000e+00 5.327225e-06 ; 0.363531 -5.327225e-06 0.000000e+00 3.311467e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 188 222 O_Lyso_22 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 189 O_Lyso_22 C_Lyso_23 1 0.000000e+00 1.606153e-06 ; 0.328964 -1.606153e-06 9.999079e-01 9.974871e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 192 O_Lyso_22 O_Lyso_23 1 0.000000e+00 4.000804e-05 ; 0.430043 -4.000804e-05 9.553004e-01 9.644629e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 193 @@ -20398,9 +21845,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_22 CE2_Lyso_24 1 4.212036e-04 4.322684e-07 ; 0.317597 1.026055e-01 2.328550e-01 3.233064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 201 O_Lyso_22 CZ_Lyso_24 1 6.655746e-04 8.049021e-07 ; 0.326406 1.375911e-01 2.529533e-01 1.791411e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 202 O_Lyso_22 OH_Lyso_24 1 7.231864e-04 1.002523e-06 ; 0.333919 1.304206e-01 3.749738e-02 3.048452e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 203 - O_Lyso_22 O_Lyso_24 1 0.000000e+00 6.484685e-06 ; 0.369537 -6.484685e-06 3.746175e-04 1.290512e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 205 - O_Lyso_22 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 217 + O_Lyso_22 C_Lyso_24 1 0.000000e+00 4.557093e-07 ; 0.296181 -4.557093e-07 0.000000e+00 2.426984e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 204 + O_Lyso_22 O_Lyso_24 1 0.000000e+00 5.866982e-06 ; 0.366467 -5.866982e-06 3.746175e-04 1.290512e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 205 + O_Lyso_22 N_Lyso_25 1 0.000000e+00 3.312749e-07 ; 0.288414 -3.312749e-07 0.000000e+00 7.187055e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 189 206 + O_Lyso_22 CA_Lyso_25 1 0.000000e+00 2.263723e-06 ; 0.338508 -2.263723e-06 0.000000e+00 1.191611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 207 + O_Lyso_22 CB_Lyso_25 1 0.000000e+00 2.061034e-06 ; 0.335872 -2.061034e-06 0.000000e+00 1.117851e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 189 208 + O_Lyso_22 CG_Lyso_25 1 0.000000e+00 9.361690e-07 ; 0.314494 -9.361690e-07 0.000000e+00 3.419242e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 209 + O_Lyso_22 CD1_Lyso_25 1 0.000000e+00 1.341991e-06 ; 0.324075 -1.341991e-06 0.000000e+00 9.108032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 210 + O_Lyso_22 CD2_Lyso_25 1 0.000000e+00 1.341991e-06 ; 0.324075 -1.341991e-06 0.000000e+00 9.108032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 211 + O_Lyso_22 CE1_Lyso_25 1 0.000000e+00 2.246586e-06 ; 0.338293 -2.246586e-06 0.000000e+00 1.257650e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 212 + O_Lyso_22 CE2_Lyso_25 1 0.000000e+00 2.246586e-06 ; 0.338293 -2.246586e-06 0.000000e+00 1.257650e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 213 + O_Lyso_22 CZ_Lyso_25 1 0.000000e+00 1.111307e-06 ; 0.319021 -1.111307e-06 0.000000e+00 1.203076e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 214 + O_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.467243e-06 ; 0.326494 -1.467243e-06 0.000000e+00 7.654270e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 215 + O_Lyso_22 C_Lyso_25 1 0.000000e+00 8.495118e-07 ; 0.311959 -8.495118e-07 0.000000e+00 1.722567e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 216 + O_Lyso_22 O_Lyso_25 1 0.000000e+00 5.310933e-06 ; 0.363438 -5.310933e-06 0.000000e+00 1.894591e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 217 + O_Lyso_22 CA_Lyso_26 1 0.000000e+00 4.559939e-06 ; 0.358850 -4.559939e-06 0.000000e+00 2.733222e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 219 + O_Lyso_22 CB_Lyso_26 1 0.000000e+00 4.909993e-06 ; 0.361069 -4.909993e-06 0.000000e+00 4.743985e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 220 + O_Lyso_22 OG1_Lyso_26 1 0.000000e+00 4.012176e-07 ; 0.293054 -4.012176e-07 0.000000e+00 2.846212e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 221 + O_Lyso_22 CG2_Lyso_26 1 0.000000e+00 1.798975e-06 ; 0.332087 -1.798975e-06 0.000000e+00 5.198972e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 189 222 O_Lyso_22 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 224 + O_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.535487e-06 ; 0.327733 -1.535487e-06 0.000000e+00 1.652460e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 189 230 O_Lyso_22 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 232 O_Lyso_22 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 236 O_Lyso_22 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 244 @@ -20587,8 +22051,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_23 CE1_Lyso_24 1 1.535233e-03 4.864719e-06 ; 0.383249 1.211242e-01 6.659245e-02 6.474307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 200 N_Lyso_23 CE2_Lyso_24 1 1.535233e-03 4.864719e-06 ; 0.383249 1.211242e-01 6.659245e-02 6.474307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 201 N_Lyso_23 CZ_Lyso_24 1 2.268309e-03 9.262496e-06 ; 0.399795 1.388726e-01 2.085372e-02 7.789025e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 202 - N_Lyso_23 C_Lyso_24 1 0.000000e+00 9.654855e-07 ; 0.315304 -9.654855e-07 1.226005e-03 5.718160e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 204 - N_Lyso_23 O_Lyso_24 1 0.000000e+00 3.856607e-07 ; 0.292090 -3.856607e-07 1.779275e-04 2.079035e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 190 205 + N_Lyso_23 C_Lyso_24 1 0.000000e+00 9.282579e-07 ; 0.314272 -9.282579e-07 1.226005e-03 5.718160e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 204 + N_Lyso_23 O_Lyso_24 1 0.000000e+00 2.322245e-07 ; 0.280001 -2.322245e-07 1.779275e-04 2.079035e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 190 205 + N_Lyso_23 N_Lyso_25 1 0.000000e+00 2.435861e-07 ; 0.281117 -2.435861e-07 0.000000e+00 5.632832e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 190 206 + N_Lyso_23 CA_Lyso_25 1 0.000000e+00 8.169929e-06 ; 0.376720 -8.169929e-06 0.000000e+00 2.408732e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 190 207 + N_Lyso_23 CD1_Lyso_25 1 0.000000e+00 1.744748e-06 ; 0.331241 -1.744748e-06 0.000000e+00 4.021470e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 210 + N_Lyso_23 CD2_Lyso_25 1 0.000000e+00 1.744748e-06 ; 0.331241 -1.744748e-06 0.000000e+00 4.021470e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 211 + N_Lyso_23 CE1_Lyso_25 1 0.000000e+00 7.357655e-07 ; 0.308244 -7.357655e-07 0.000000e+00 7.709870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 212 + N_Lyso_23 CE2_Lyso_25 1 0.000000e+00 7.357655e-07 ; 0.308244 -7.357655e-07 0.000000e+00 7.709870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 213 + N_Lyso_23 CZ_Lyso_25 1 0.000000e+00 1.778308e-06 ; 0.331768 -1.778308e-06 0.000000e+00 4.651717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 214 + N_Lyso_23 OH_Lyso_25 1 0.000000e+00 7.103046e-07 ; 0.307341 -7.103046e-07 0.000000e+00 2.303717e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 190 215 + N_Lyso_23 CB_Lyso_26 1 0.000000e+00 8.534099e-06 ; 0.378091 -8.534099e-06 0.000000e+00 3.299045e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 190 220 + N_Lyso_23 OG1_Lyso_26 1 0.000000e+00 7.170807e-07 ; 0.307584 -7.170807e-07 0.000000e+00 2.463085e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 190 221 + N_Lyso_23 CG2_Lyso_26 1 0.000000e+00 3.130314e-06 ; 0.347776 -3.130314e-06 0.000000e+00 3.630115e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 190 222 CA_Lyso_23 CB_Lyso_24 1 0.000000e+00 2.019263e-05 ; 0.406224 -2.019263e-05 9.999696e-01 9.999974e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 196 CA_Lyso_23 CG_Lyso_24 1 0.000000e+00 3.828454e-06 ; 0.353659 -3.828454e-06 9.840566e-01 5.674376e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 197 CA_Lyso_23 CD1_Lyso_24 1 0.000000e+00 8.729871e-06 ; 0.378806 -8.729871e-06 6.958462e-01 3.210518e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 198 @@ -20596,17 +22071,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_23 CE1_Lyso_24 1 0.000000e+00 6.037758e-06 ; 0.367344 -6.037758e-06 2.617164e-01 9.178754e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 200 CA_Lyso_23 CE2_Lyso_24 1 0.000000e+00 6.037758e-06 ; 0.367344 -6.037758e-06 2.617164e-01 9.178754e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 201 CA_Lyso_23 CZ_Lyso_24 1 3.050330e-03 2.271936e-05 ; 0.441918 1.023853e-01 1.211687e-01 1.689504e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 202 - CA_Lyso_23 OH_Lyso_24 1 0.000000e+00 2.935977e-06 ; 0.345923 -2.935977e-06 1.006905e-03 1.643775e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 203 CA_Lyso_23 C_Lyso_24 1 0.000000e+00 8.094196e-06 ; 0.376427 -8.094196e-06 1.000000e+00 9.999565e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 204 CA_Lyso_23 O_Lyso_24 1 0.000000e+00 3.268320e-06 ; 0.349028 -3.268320e-06 5.540269e-01 4.168798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 205 - CA_Lyso_23 N_Lyso_25 1 0.000000e+00 4.734715e-06 ; 0.359977 -4.734715e-06 1.934275e-04 2.925401e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 206 - CA_Lyso_23 CA_Lyso_25 1 0.000000e+00 4.712185e-05 ; 0.435949 -4.712185e-05 2.617750e-05 2.421598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 207 - CA_Lyso_23 CA_Lyso_35 1 0.000000e+00 3.538319e-05 ; 0.425664 -3.538319e-05 6.915500e-04 2.218000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 283 - CA_Lyso_23 CA_Lyso_36 1 0.000000e+00 3.998871e-05 ; 0.430026 -3.998871e-05 2.682200e-04 4.782500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 292 - CA_Lyso_23 CA_Lyso_37 1 0.000000e+00 3.359309e-05 ; 0.423826 -3.359309e-05 9.993150e-04 2.114250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 298 - CA_Lyso_23 CB_Lyso_37 1 0.000000e+00 1.474264e-05 ; 0.395714 -1.474264e-05 8.216525e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 299 - CA_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.561968e-05 ; 0.397624 -1.561968e-05 5.384475e-04 6.583250e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 300 - CA_Lyso_23 CD_Lyso_37 1 0.000000e+00 1.577851e-05 ; 0.397959 -1.577851e-05 4.987750e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 301 + CA_Lyso_23 N_Lyso_25 1 0.000000e+00 3.606403e-06 ; 0.351903 -3.606403e-06 1.934275e-04 2.925401e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 206 + CA_Lyso_23 CA_Lyso_25 1 0.000000e+00 2.763193e-05 ; 0.416982 -2.763193e-05 2.617750e-05 2.421598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 207 + CA_Lyso_23 CB_Lyso_25 1 0.000000e+00 9.835208e-06 ; 0.382589 -9.835208e-06 0.000000e+00 5.680166e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 208 + CA_Lyso_23 CG_Lyso_25 1 0.000000e+00 3.036541e-06 ; 0.346895 -3.036541e-06 0.000000e+00 1.919511e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 209 + CA_Lyso_23 CD1_Lyso_25 1 0.000000e+00 5.556728e-06 ; 0.364811 -5.556728e-06 0.000000e+00 4.752127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 210 + CA_Lyso_23 CD2_Lyso_25 1 0.000000e+00 5.556728e-06 ; 0.364811 -5.556728e-06 0.000000e+00 4.752127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 211 + CA_Lyso_23 CE1_Lyso_25 1 0.000000e+00 6.709367e-06 ; 0.370587 -6.709367e-06 0.000000e+00 4.818381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 212 + CA_Lyso_23 CE2_Lyso_25 1 0.000000e+00 6.709367e-06 ; 0.370587 -6.709367e-06 0.000000e+00 4.818381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 213 + CA_Lyso_23 CZ_Lyso_25 1 0.000000e+00 4.766261e-06 ; 0.360176 -4.766261e-06 0.000000e+00 3.351133e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 214 + CA_Lyso_23 OH_Lyso_25 1 0.000000e+00 2.143102e-06 ; 0.336967 -2.143102e-06 0.000000e+00 1.133032e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 215 + CA_Lyso_23 C_Lyso_25 1 0.000000e+00 2.564254e-06 ; 0.342043 -2.564254e-06 0.000000e+00 1.318932e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 216 + CA_Lyso_23 O_Lyso_25 1 0.000000e+00 1.433913e-06 ; 0.325869 -1.433913e-06 0.000000e+00 2.136213e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 217 + CA_Lyso_23 N_Lyso_26 1 0.000000e+00 4.235396e-06 ; 0.356649 -4.235396e-06 0.000000e+00 3.898905e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 218 + CA_Lyso_23 CA_Lyso_26 1 0.000000e+00 1.473393e-05 ; 0.395694 -1.473393e-05 0.000000e+00 1.546965e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 219 + CA_Lyso_23 CB_Lyso_26 1 0.000000e+00 2.341824e-05 ; 0.411272 -2.341824e-05 0.000000e+00 2.429403e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 220 + CA_Lyso_23 OG1_Lyso_26 1 0.000000e+00 5.381915e-06 ; 0.363841 -5.381915e-06 0.000000e+00 1.246880e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 221 + CA_Lyso_23 CG2_Lyso_26 1 0.000000e+00 1.448291e-05 ; 0.395128 -1.448291e-05 0.000000e+00 1.874939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 191 222 + CA_Lyso_23 C_Lyso_26 1 0.000000e+00 6.399406e-06 ; 0.369129 -6.399406e-06 0.000000e+00 1.541657e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 223 + CA_Lyso_23 O_Lyso_26 1 0.000000e+00 2.254452e-06 ; 0.338392 -2.254452e-06 0.000000e+00 3.127862e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 224 + CA_Lyso_23 CG1_Lyso_27 1 0.000000e+00 1.688594e-05 ; 0.400215 -1.688594e-05 0.000000e+00 2.660367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 228 + CA_Lyso_23 CD_Lyso_27 1 0.000000e+00 1.315329e-05 ; 0.391970 -1.315329e-05 0.000000e+00 3.643590e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 191 230 C_Lyso_23 CG_Lyso_24 1 0.000000e+00 1.889849e-06 ; 0.333454 -1.889849e-06 9.999996e-01 9.542797e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 197 C_Lyso_23 CD1_Lyso_24 1 0.000000e+00 3.297307e-06 ; 0.349285 -3.297307e-06 9.546488e-01 5.628067e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 198 C_Lyso_23 CD2_Lyso_24 1 0.000000e+00 3.297307e-06 ; 0.349285 -3.297307e-06 9.546488e-01 5.628067e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 199 @@ -20616,23 +22103,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_23 O_Lyso_24 1 0.000000e+00 1.949590e-06 ; 0.334320 -1.949590e-06 9.998932e-01 8.844601e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 205 C_Lyso_23 N_Lyso_25 1 0.000000e+00 2.496335e-05 ; 0.413468 -2.496335e-05 9.704949e-01 9.477833e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 206 C_Lyso_23 CA_Lyso_25 1 0.000000e+00 5.568959e-05 ; 0.442060 -5.568959e-05 5.752126e-01 7.487578e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 207 - C_Lyso_23 CB_Lyso_25 1 0.000000e+00 8.537842e-06 ; 0.378105 -8.537842e-06 5.733000e-05 1.771086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 208 - C_Lyso_23 CG_Lyso_25 1 0.000000e+00 2.721091e-06 ; 0.343739 -2.721091e-06 8.481000e-05 4.366311e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 209 - C_Lyso_23 CD1_Lyso_25 1 0.000000e+00 2.764453e-06 ; 0.344192 -2.764453e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 210 - C_Lyso_23 CD2_Lyso_25 1 0.000000e+00 2.764453e-06 ; 0.344192 -2.764453e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 211 - C_Lyso_23 CE1_Lyso_25 1 0.000000e+00 2.370207e-06 ; 0.339807 -2.370207e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 212 - C_Lyso_23 CE2_Lyso_25 1 0.000000e+00 2.370207e-06 ; 0.339807 -2.370207e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 213 + C_Lyso_23 CB_Lyso_25 1 0.000000e+00 5.416421e-06 ; 0.364035 -5.416421e-06 5.733000e-05 1.771086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 208 + C_Lyso_23 CG_Lyso_25 1 0.000000e+00 1.596030e-06 ; 0.328791 -1.596030e-06 8.481000e-05 4.366311e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 209 + C_Lyso_23 CD1_Lyso_25 1 0.000000e+00 2.418869e-06 ; 0.340383 -2.418869e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 210 + C_Lyso_23 CD2_Lyso_25 1 0.000000e+00 2.418869e-06 ; 0.340383 -2.418869e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 211 + C_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.905972e-06 ; 0.333690 -1.905972e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 212 + C_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.905972e-06 ; 0.333690 -1.905972e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 213 + C_Lyso_23 CZ_Lyso_25 1 0.000000e+00 1.326346e-06 ; 0.323759 -1.326346e-06 0.000000e+00 1.986837e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 214 + C_Lyso_23 OH_Lyso_25 1 0.000000e+00 1.152724e-06 ; 0.319995 -1.152724e-06 0.000000e+00 1.532537e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 192 215 + C_Lyso_23 C_Lyso_25 1 0.000000e+00 1.551875e-06 ; 0.328023 -1.551875e-06 0.000000e+00 4.273838e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 216 + C_Lyso_23 O_Lyso_25 1 0.000000e+00 5.384324e-07 ; 0.300327 -5.384324e-07 0.000000e+00 3.220686e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 217 + C_Lyso_23 N_Lyso_26 1 0.000000e+00 5.256244e-07 ; 0.299725 -5.256244e-07 0.000000e+00 7.531065e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 218 + C_Lyso_23 CA_Lyso_26 1 0.000000e+00 5.201551e-06 ; 0.362809 -5.201551e-06 0.000000e+00 1.120392e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 219 + C_Lyso_23 CB_Lyso_26 1 0.000000e+00 6.919015e-06 ; 0.371538 -6.919015e-06 0.000000e+00 1.743304e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 220 + C_Lyso_23 OG1_Lyso_26 1 0.000000e+00 8.891650e-07 ; 0.313147 -8.891650e-07 0.000000e+00 8.383320e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 192 221 + C_Lyso_23 CG2_Lyso_26 1 0.000000e+00 3.545134e-06 ; 0.351401 -3.545134e-06 0.000000e+00 1.395181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 192 222 C_Lyso_23 CA_Lyso_35 1 3.051985e-03 2.706988e-05 ; 0.454971 8.602378e-02 7.542717e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 283 - C_Lyso_23 CG_Lyso_35 1 0.000000e+00 9.594526e-06 ; 0.381799 -9.594526e-06 4.965500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 285 - C_Lyso_23 C_Lyso_35 1 0.000000e+00 3.210279e-06 ; 0.348507 -3.210279e-06 3.088625e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 289 - C_Lyso_23 CA_Lyso_36 1 0.000000e+00 1.516351e-05 ; 0.396643 -1.516351e-05 4.999525e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 292 - C_Lyso_23 C_Lyso_36 1 0.000000e+00 3.019004e-06 ; 0.346728 -3.019004e-06 4.999325e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 295 - C_Lyso_23 O_Lyso_36 1 0.000000e+00 9.609160e-07 ; 0.315179 -9.609160e-07 4.992275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 296 - C_Lyso_23 N_Lyso_37 1 0.000000e+00 1.752233e-06 ; 0.331359 -1.752233e-06 4.997725e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 297 - C_Lyso_23 CA_Lyso_37 1 0.000000e+00 1.332587e-05 ; 0.392396 -1.332587e-05 1.255970e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 298 - C_Lyso_23 CB_Lyso_37 1 0.000000e+00 5.650766e-06 ; 0.365322 -5.650766e-06 1.310637e-03 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 299 - C_Lyso_23 CG_Lyso_37 1 0.000000e+00 5.881548e-06 ; 0.366542 -5.881548e-06 9.994425e-04 2.420000e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 300 - C_Lyso_23 CD_Lyso_37 1 0.000000e+00 6.472183e-06 ; 0.369477 -6.472183e-06 4.994225e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 301 O_Lyso_23 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 193 O_Lyso_23 CB_Lyso_24 1 0.000000e+00 1.484215e-05 ; 0.395936 -1.484215e-05 9.999812e-01 9.999731e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 196 O_Lyso_23 CG_Lyso_24 1 0.000000e+00 5.018106e-06 ; 0.361725 -5.018106e-06 7.912710e-01 4.720125e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 197 @@ -20645,15 +22131,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_23 O_Lyso_24 1 0.000000e+00 1.172275e-05 ; 0.388227 -1.172275e-05 9.984412e-01 8.603656e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 205 O_Lyso_23 N_Lyso_25 1 0.000000e+00 9.341454e-06 ; 0.380950 -9.341454e-06 5.305557e-01 5.671769e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 206 O_Lyso_23 CA_Lyso_25 1 0.000000e+00 2.926725e-05 ; 0.418985 -2.926725e-05 1.434788e-01 4.068212e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 207 - O_Lyso_23 CB_Lyso_25 1 0.000000e+00 2.452316e-06 ; 0.340773 -2.452316e-06 8.378000e-04 1.438918e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 208 + O_Lyso_23 CB_Lyso_25 1 0.000000e+00 2.285261e-06 ; 0.338775 -2.285261e-06 8.378000e-04 1.438918e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 208 O_Lyso_23 CG_Lyso_25 1 0.000000e+00 5.890677e-07 ; 0.302585 -5.890677e-07 3.419787e-03 6.477434e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 209 O_Lyso_23 CD1_Lyso_25 1 0.000000e+00 1.951201e-06 ; 0.334343 -1.951201e-06 2.220172e-03 8.428903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 210 O_Lyso_23 CD2_Lyso_25 1 0.000000e+00 1.951201e-06 ; 0.334343 -1.951201e-06 2.220172e-03 8.428903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 211 O_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.687435e-06 ; 0.330321 -1.687435e-06 2.203075e-03 6.418502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 212 O_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.687435e-06 ; 0.330321 -1.687435e-06 2.203075e-03 6.418502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 213 O_Lyso_23 CZ_Lyso_25 1 0.000000e+00 6.770088e-07 ; 0.306114 -6.770088e-07 3.693148e-03 3.886420e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 214 - O_Lyso_23 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 217 - O_Lyso_23 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 224 + O_Lyso_23 OH_Lyso_25 1 0.000000e+00 4.352760e-07 ; 0.295051 -4.352760e-07 0.000000e+00 5.254847e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 193 215 + O_Lyso_23 C_Lyso_25 1 0.000000e+00 4.447174e-07 ; 0.295579 -4.447174e-07 0.000000e+00 2.160132e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 216 + O_Lyso_23 O_Lyso_25 1 0.000000e+00 6.221858e-06 ; 0.368265 -6.221858e-06 0.000000e+00 8.504894e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 217 + O_Lyso_23 N_Lyso_26 1 0.000000e+00 2.907792e-07 ; 0.285297 -2.907792e-07 0.000000e+00 7.294790e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 218 + O_Lyso_23 CA_Lyso_26 1 0.000000e+00 2.108000e-06 ; 0.336503 -2.108000e-06 0.000000e+00 1.103190e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 219 + O_Lyso_23 CB_Lyso_26 1 0.000000e+00 3.344648e-06 ; 0.349700 -3.344648e-06 0.000000e+00 1.479701e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 220 + O_Lyso_23 OG1_Lyso_26 1 0.000000e+00 9.249516e-07 ; 0.314179 -9.249516e-07 0.000000e+00 8.227672e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 193 221 + O_Lyso_23 CG2_Lyso_26 1 0.000000e+00 6.293369e-06 ; 0.368616 -6.293369e-06 0.000000e+00 1.242859e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 193 222 + O_Lyso_23 O_Lyso_26 1 0.000000e+00 8.488734e-06 ; 0.377923 -8.488734e-06 0.000000e+00 5.791705e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 224 O_Lyso_23 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 232 O_Lyso_23 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 236 O_Lyso_23 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 244 @@ -20663,15 +22156,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_23 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 274 O_Lyso_23 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 281 O_Lyso_23 CA_Lyso_35 1 1.475564e-03 5.584594e-06 ; 0.394765 9.746860e-02 9.400953e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 283 - O_Lyso_23 CG_Lyso_35 1 0.000000e+00 2.715865e-06 ; 0.343684 -2.715865e-06 1.484500e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 285 O_Lyso_23 O_Lyso_35 1 7.253064e-04 7.802389e-07 ; 0.320099 1.685604e-01 3.692188e-02 2.872500e-06 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 290 - O_Lyso_23 N_Lyso_36 1 0.000000e+00 5.681877e-07 ; 0.301676 -5.681877e-07 4.326800e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 291 - O_Lyso_23 CA_Lyso_36 1 0.000000e+00 4.825971e-06 ; 0.360550 -4.825971e-06 4.995675e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 292 - O_Lyso_23 C_Lyso_36 1 0.000000e+00 9.607200e-07 ; 0.315174 -9.607200e-07 5.000025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 295 O_Lyso_23 O_Lyso_36 1 4.746270e-04 7.460349e-07 ; 0.340984 7.548935e-02 6.158740e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 296 - O_Lyso_23 N_Lyso_37 1 0.000000e+00 5.575616e-07 ; 0.301202 -5.575616e-07 5.001225e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 297 - O_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.871768e-06 ; 0.333187 -1.871768e-06 9.991350e-04 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 193 300 - O_Lyso_23 CD_Lyso_37 1 0.000000e+00 1.899274e-06 ; 0.333592 -1.899274e-06 9.026775e-04 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 193 301 O_Lyso_23 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 303 O_Lyso_23 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 309 O_Lyso_23 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 317 @@ -20846,14 +22332,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_24 CE2_Lyso_24 1 0.000000e+00 2.295870e-06 ; 0.338906 -2.295870e-06 6.848092e-01 2.790906e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 201 N_Lyso_24 CZ_Lyso_24 1 0.000000e+00 2.038895e-06 ; 0.335570 -2.038895e-06 3.078146e-02 2.575912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 202 N_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.493970e-05 ; 0.413435 -2.493970e-05 9.999984e-01 9.999583e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 207 - N_Lyso_24 CD1_Lyso_32 1 0.000000e+00 3.350620e-06 ; 0.349752 -3.350620e-06 3.381625e-04 3.382500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 263 - N_Lyso_24 CD2_Lyso_32 1 0.000000e+00 3.350620e-06 ; 0.349752 -3.350620e-06 3.381625e-04 3.382500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 264 + N_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.208456e-06 ; 0.348491 -3.208456e-06 0.000000e+00 2.630981e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 194 208 + N_Lyso_24 CG_Lyso_25 1 0.000000e+00 8.342167e-07 ; 0.311487 -8.342167e-07 0.000000e+00 3.338739e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 209 + N_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.183607e-06 ; 0.320701 -1.183607e-06 0.000000e+00 5.454890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 210 + N_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.183607e-06 ; 0.320701 -1.183607e-06 0.000000e+00 5.454890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 211 + N_Lyso_24 CE1_Lyso_25 1 0.000000e+00 7.619612e-07 ; 0.309144 -7.619612e-07 0.000000e+00 1.624766e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 212 + N_Lyso_24 CE2_Lyso_25 1 0.000000e+00 7.619612e-07 ; 0.309144 -7.619612e-07 0.000000e+00 1.624766e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 213 + N_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.686825e-06 ; 0.330311 -1.686825e-06 0.000000e+00 3.127940e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 214 + N_Lyso_24 C_Lyso_25 1 0.000000e+00 9.706700e-07 ; 0.315444 -9.706700e-07 0.000000e+00 6.574082e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 216 + N_Lyso_24 O_Lyso_25 1 0.000000e+00 2.626143e-07 ; 0.282885 -2.626143e-07 0.000000e+00 2.653295e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 194 217 + N_Lyso_24 N_Lyso_26 1 0.000000e+00 3.507616e-07 ; 0.289791 -3.507616e-07 0.000000e+00 1.124023e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 194 218 + N_Lyso_24 CA_Lyso_26 1 0.000000e+00 2.462035e-06 ; 0.340885 -2.462035e-06 0.000000e+00 7.961515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 219 + N_Lyso_24 CB_Lyso_26 1 0.000000e+00 3.246990e-06 ; 0.348838 -3.246990e-06 0.000000e+00 9.981865e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 220 + N_Lyso_24 OG1_Lyso_26 1 0.000000e+00 7.847597e-07 ; 0.309905 -7.847597e-07 0.000000e+00 4.804277e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 194 221 + N_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.675795e-06 ; 0.343258 -2.675795e-06 0.000000e+00 8.008910e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 222 N_Lyso_24 CA_Lyso_35 1 2.741156e-03 1.848295e-05 ; 0.434650 1.016334e-01 1.018537e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 283 - N_Lyso_24 CA_Lyso_36 1 0.000000e+00 8.800211e-06 ; 0.379060 -8.800211e-06 5.000950e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 292 - N_Lyso_24 C_Lyso_36 1 0.000000e+00 1.753154e-06 ; 0.331374 -1.753154e-06 4.977800e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 295 - N_Lyso_24 O_Lyso_36 1 0.000000e+00 5.926794e-07 ; 0.302739 -5.926794e-07 3.098625e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 194 296 - N_Lyso_24 CB_Lyso_37 1 0.000000e+00 3.755618e-06 ; 0.353094 -3.755618e-06 5.001150e-04 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 194 299 - N_Lyso_24 CG_Lyso_37 1 0.000000e+00 4.392247e-06 ; 0.357732 -4.392247e-06 1.378850e-04 2.499250e-05 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 194 300 CA_Lyso_24 CE1_Lyso_24 1 0.000000e+00 1.460903e-05 ; 0.395414 -1.460903e-05 1.000000e+00 9.999901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 200 CA_Lyso_24 CE2_Lyso_24 1 0.000000e+00 1.460903e-05 ; 0.395414 -1.460903e-05 1.000000e+00 9.999901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 201 CA_Lyso_24 CZ_Lyso_24 1 0.000000e+00 1.488900e-05 ; 0.396040 -1.488900e-05 9.999915e-01 9.995425e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 202 @@ -20863,7 +22356,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CD2_Lyso_25 1 0.000000e+00 5.362293e-05 ; 0.440669 -5.362293e-05 7.719156e-01 3.945335e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 211 CA_Lyso_24 CE1_Lyso_25 1 0.000000e+00 8.060000e-05 ; 0.455891 -8.060000e-05 3.592849e-02 1.449718e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 212 CA_Lyso_24 CE2_Lyso_25 1 0.000000e+00 8.060000e-05 ; 0.455891 -8.060000e-05 3.592849e-02 1.449718e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 213 - CA_Lyso_24 CZ_Lyso_25 1 0.000000e+00 8.548412e-06 ; 0.378144 -8.548412e-06 6.758275e-04 3.061049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 214 + CA_Lyso_24 CZ_Lyso_25 1 0.000000e+00 7.038095e-06 ; 0.372067 -7.038095e-06 6.758275e-04 3.061049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 214 CA_Lyso_24 C_Lyso_25 1 0.000000e+00 9.841297e-06 ; 0.382608 -9.841297e-06 1.000000e+00 9.999955e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 216 CA_Lyso_24 O_Lyso_25 1 0.000000e+00 6.716168e-06 ; 0.370618 -6.716168e-06 9.561127e-01 6.872492e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 217 CA_Lyso_24 N_Lyso_26 1 0.000000e+00 2.337191e-05 ; 0.411204 -2.337191e-05 7.517647e-01 4.805029e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 218 @@ -20871,14 +22364,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CB_Lyso_26 1 7.238032e-03 1.802824e-04 ; 0.540408 7.264867e-02 7.725090e-01 1.908889e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 220 CA_Lyso_24 OG1_Lyso_26 1 2.289578e-03 1.341767e-05 ; 0.424607 9.767287e-02 3.273709e-01 4.997935e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 195 221 CA_Lyso_24 CG2_Lyso_26 1 4.549299e-03 5.878766e-05 ; 0.484422 8.801219e-02 5.628388e-01 1.034829e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 222 - CA_Lyso_24 CB_Lyso_32 1 0.000000e+00 3.840315e-05 ; 0.428579 -3.840315e-05 3.716225e-04 2.097500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 261 + CA_Lyso_24 C_Lyso_26 1 0.000000e+00 5.774745e-06 ; 0.365983 -5.774745e-06 0.000000e+00 1.704936e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 223 + CA_Lyso_24 O_Lyso_26 1 0.000000e+00 2.444631e-06 ; 0.340684 -2.444631e-06 0.000000e+00 2.779477e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 224 + CA_Lyso_24 N_Lyso_27 1 0.000000e+00 7.728260e-06 ; 0.374979 -7.728260e-06 0.000000e+00 1.644822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 225 + CA_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.882324e-05 ; 0.403854 -1.882324e-05 0.000000e+00 5.773332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 226 + CA_Lyso_24 CB_Lyso_27 1 0.000000e+00 2.744685e-05 ; 0.416749 -2.744685e-05 0.000000e+00 7.459790e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 227 + CA_Lyso_24 CG1_Lyso_27 1 0.000000e+00 1.564868e-05 ; 0.397686 -1.564868e-05 0.000000e+00 8.118195e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 228 + CA_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.755651e-05 ; 0.416887 -2.755651e-05 0.000000e+00 4.127690e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 229 + CA_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.003218e-05 ; 0.383221 -1.003218e-05 0.000000e+00 5.657530e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 230 CA_Lyso_24 CG_Lyso_32 1 2.849839e-02 6.356671e-04 ; 0.530560 3.194118e-01 6.728917e-01 6.149000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 262 CA_Lyso_24 CD1_Lyso_32 1 8.568776e-03 5.489173e-05 ; 0.430954 3.344034e-01 8.979025e-01 2.135150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 263 CA_Lyso_24 CD2_Lyso_32 1 8.568776e-03 5.489173e-05 ; 0.430954 3.344034e-01 8.979025e-01 2.135150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 264 - CA_Lyso_24 N_Lyso_34 1 0.000000e+00 1.446390e-05 ; 0.395085 -1.446390e-05 3.755000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 275 CA_Lyso_24 CA_Lyso_34 1 3.078168e-02 9.624633e-04 ; 0.561283 2.461163e-01 1.642165e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 276 - CA_Lyso_24 CB_Lyso_34 1 0.000000e+00 8.621188e-05 ; 0.458456 -8.621188e-05 1.833725e-04 9.914000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 277 - CA_Lyso_24 CG2_Lyso_34 1 0.000000e+00 4.261917e-05 ; 0.432315 -4.261917e-05 7.917500e-06 9.411250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 279 CA_Lyso_24 C_Lyso_34 1 1.342682e-02 1.398523e-04 ; 0.467322 3.222678e-01 7.109063e-01 2.496750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 280 CA_Lyso_24 O_Lyso_34 1 3.519740e-03 9.119512e-06 ; 0.370604 3.396170e-01 9.926577e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 281 CA_Lyso_24 N_Lyso_35 1 6.580095e-03 5.320813e-05 ; 0.448013 2.034353e-01 7.223253e-02 5.402500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 282 @@ -20889,18 +22386,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CE_Lyso_35 1 1.094973e-02 2.108692e-04 ; 0.517728 1.421457e-01 2.220940e-02 5.688000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 287 CA_Lyso_24 C_Lyso_35 1 1.210615e-02 1.343236e-04 ; 0.472271 2.727720e-01 2.742693e-01 2.121250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 289 CA_Lyso_24 O_Lyso_35 1 4.513902e-03 2.664432e-05 ; 0.425117 1.911788e-01 5.705651e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 290 - CA_Lyso_24 CB_Lyso_36 1 0.000000e+00 3.696353e-05 ; 0.427216 -3.696353e-05 4.996650e-04 1.082250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 293 - CA_Lyso_24 C_Lyso_36 1 0.000000e+00 1.335007e-05 ; 0.392455 -1.335007e-05 1.240827e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 295 - CA_Lyso_24 N_Lyso_37 1 0.000000e+00 8.227972e-06 ; 0.376942 -8.227972e-06 8.197825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 297 CA_Lyso_24 CA_Lyso_37 1 6.519956e-03 1.366832e-04 ; 0.525104 7.775245e-02 6.432867e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 298 - CA_Lyso_24 CB_Lyso_37 1 0.000000e+00 3.250480e-05 ; 0.422664 -3.250480e-05 4.997850e-04 0.000000e+00 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 299 - CA_Lyso_24 CG_Lyso_37 1 0.000000e+00 2.954062e-05 ; 0.419310 -2.954062e-05 9.996050e-04 5.003000e-05 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 300 - CA_Lyso_24 CD_Lyso_37 1 0.000000e+00 2.953874e-05 ; 0.419308 -2.953874e-05 1.000045e-03 2.498000e-05 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 301 CB_Lyso_24 CZ_Lyso_24 1 0.000000e+00 6.823296e-06 ; 0.371107 -6.823296e-06 1.000000e+00 9.999955e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 202 CB_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.219379e-05 ; 0.409436 -2.219379e-05 9.999767e-01 9.999962e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 207 CB_Lyso_24 CB_Lyso_25 1 0.000000e+00 2.676124e-05 ; 0.415871 -2.676124e-05 9.164135e-01 5.595856e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 208 - CB_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.033485e-05 ; 0.384172 -1.033485e-05 8.713000e-05 7.170493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 210 - CB_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.033485e-05 ; 0.384172 -1.033485e-05 8.713000e-05 7.170493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 211 + CB_Lyso_24 CG_Lyso_25 1 0.000000e+00 4.793568e-06 ; 0.360348 -4.793568e-06 0.000000e+00 8.438612e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 209 + CB_Lyso_24 CD1_Lyso_25 1 0.000000e+00 7.520976e-06 ; 0.374130 -7.520976e-06 0.000000e+00 7.032470e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 210 + CB_Lyso_24 CD2_Lyso_25 1 0.000000e+00 7.520976e-06 ; 0.374130 -7.520976e-06 0.000000e+00 7.032470e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 211 + CB_Lyso_24 CE1_Lyso_25 1 0.000000e+00 4.819920e-06 ; 0.360512 -4.819920e-06 0.000000e+00 3.628983e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 212 + CB_Lyso_24 CE2_Lyso_25 1 0.000000e+00 4.819920e-06 ; 0.360512 -4.819920e-06 0.000000e+00 3.628983e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 213 + CB_Lyso_24 CZ_Lyso_25 1 0.000000e+00 3.304206e-06 ; 0.349346 -3.304206e-06 0.000000e+00 1.650017e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 214 CB_Lyso_24 C_Lyso_25 1 0.000000e+00 4.674839e-06 ; 0.359595 -4.674839e-06 9.959737e-01 5.205792e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 216 CB_Lyso_24 O_Lyso_25 1 0.000000e+00 3.924592e-06 ; 0.354391 -3.924592e-06 6.519858e-01 2.101201e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 217 CB_Lyso_24 N_Lyso_26 1 0.000000e+00 5.256907e-05 ; 0.439941 -5.256907e-05 5.782472e-03 8.756680e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 218 @@ -20908,12 +22403,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.269963e-04 ; 0.473496 -1.269963e-04 2.870905e-01 8.499294e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 220 CB_Lyso_24 OG1_Lyso_26 1 1.662872e-03 7.116989e-06 ; 0.402939 9.713184e-02 2.343979e-01 3.615977e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 196 221 CB_Lyso_24 CG2_Lyso_26 1 3.262024e-03 2.585406e-05 ; 0.446519 1.028929e-01 4.243945e-01 5.859982e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 222 + CB_Lyso_24 C_Lyso_26 1 0.000000e+00 3.300818e-06 ; 0.349316 -3.300818e-06 0.000000e+00 1.763982e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 223 + CB_Lyso_24 O_Lyso_26 1 0.000000e+00 4.176490e-06 ; 0.356233 -4.176490e-06 0.000000e+00 2.786530e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 224 + CB_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.177276e-05 ; 0.388365 -1.177276e-05 0.000000e+00 7.668060e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 226 + CB_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.568997e-05 ; 0.397773 -1.568997e-05 0.000000e+00 7.480012e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 227 + CB_Lyso_24 CG1_Lyso_27 1 0.000000e+00 1.289391e-05 ; 0.391320 -1.289391e-05 0.000000e+00 7.620982e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 228 + CB_Lyso_24 CG2_Lyso_27 1 0.000000e+00 1.353203e-05 ; 0.392898 -1.353203e-05 0.000000e+00 4.517997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 229 + CB_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.416251e-05 ; 0.394392 -1.416251e-05 0.000000e+00 6.805312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 230 CB_Lyso_24 CA_Lyso_32 1 2.132654e-02 4.573548e-04 ; 0.527095 2.486152e-01 1.723058e-01 5.000000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 260 CB_Lyso_24 CB_Lyso_32 1 1.317803e-02 1.835932e-04 ; 0.490532 2.364745e-01 1.364082e-01 5.023000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 261 CB_Lyso_24 CG_Lyso_32 1 6.407658e-03 3.030536e-05 ; 0.409704 3.387031e-01 9.753532e-01 2.229900e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 262 CB_Lyso_24 CD1_Lyso_32 1 1.392371e-03 1.434199e-06 ; 0.317792 3.379408e-01 9.611505e-01 2.521375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 263 CB_Lyso_24 CD2_Lyso_32 1 1.392371e-03 1.434199e-06 ; 0.317792 3.379408e-01 9.611505e-01 2.521375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 264 - CB_Lyso_24 N_Lyso_34 1 0.000000e+00 4.262427e-06 ; 0.356838 -4.262427e-06 5.074850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 275 CB_Lyso_24 CA_Lyso_34 1 2.549928e-02 5.194737e-04 ; 0.522604 3.129192e-01 5.938634e-01 6.516750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 276 CB_Lyso_24 C_Lyso_34 1 6.621423e-03 3.245523e-05 ; 0.412150 3.377209e-01 9.570927e-01 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 280 CB_Lyso_24 O_Lyso_34 1 1.778321e-03 2.327075e-06 ; 0.330725 3.397424e-01 9.950551e-01 2.500750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 281 @@ -20926,26 +22427,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_24 NZ_Lyso_35 1 3.461938e-03 2.348864e-05 ; 0.435101 1.275618e-01 1.677491e-02 1.734425e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 196 288 CB_Lyso_24 C_Lyso_35 1 8.559874e-03 6.177637e-05 ; 0.439601 2.965189e-01 4.331414e-01 1.755250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 289 CB_Lyso_24 O_Lyso_35 1 2.727350e-03 1.006978e-05 ; 0.393139 1.846723e-01 5.034202e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 290 - CB_Lyso_24 N_Lyso_36 1 0.000000e+00 4.052775e-06 ; 0.355342 -4.052775e-06 7.370050e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 291 - CB_Lyso_24 CA_Lyso_36 1 0.000000e+00 3.546005e-05 ; 0.425740 -3.546005e-05 6.807050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 292 - CB_Lyso_24 C_Lyso_36 1 0.000000e+00 7.360302e-06 ; 0.373458 -7.360302e-06 4.991375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 295 - CB_Lyso_24 O_Lyso_36 1 0.000000e+00 2.341692e-06 ; 0.339464 -2.341692e-06 5.000725e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 296 - CB_Lyso_24 CA_Lyso_37 1 0.000000e+00 3.556147e-05 ; 0.425842 -3.556147e-05 6.666550e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 298 - CB_Lyso_24 CB_Lyso_37 1 0.000000e+00 1.577711e-05 ; 0.397957 -1.577711e-05 4.991100e-04 2.475000e-07 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 299 - CB_Lyso_24 CG_Lyso_37 1 0.000000e+00 1.577301e-05 ; 0.397948 -1.577301e-05 5.000975e-04 2.499500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 300 - CB_Lyso_24 CD_Lyso_37 1 0.000000e+00 1.577295e-05 ; 0.397948 -1.577295e-05 5.001125e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 301 CG_Lyso_24 OH_Lyso_24 1 0.000000e+00 1.306869e-06 ; 0.323360 -1.306869e-06 1.000000e+00 9.999977e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 197 203 CG_Lyso_24 O_Lyso_24 1 0.000000e+00 7.313628e-06 ; 0.373260 -7.313628e-06 1.990161e-01 6.817315e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 205 CG_Lyso_24 N_Lyso_25 1 0.000000e+00 2.157403e-05 ; 0.408471 -2.157403e-05 9.115549e-01 7.950429e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 206 CG_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.626174e-05 ; 0.453794 -7.626174e-05 7.752167e-02 4.230724e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 207 + CG_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.054218e-06 ; 0.355352 -4.054218e-06 0.000000e+00 4.432320e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 197 208 + CG_Lyso_24 CG_Lyso_25 1 0.000000e+00 3.122966e-06 ; 0.347707 -3.122966e-06 0.000000e+00 5.395397e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 209 + CG_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.313996e-06 ; 0.323506 -1.313996e-06 0.000000e+00 1.167493e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 210 + CG_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.313996e-06 ; 0.323506 -1.313996e-06 0.000000e+00 1.167493e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 211 + CG_Lyso_24 CE1_Lyso_25 1 0.000000e+00 9.268093e-07 ; 0.314231 -9.268093e-07 0.000000e+00 6.342467e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 212 + CG_Lyso_24 CE2_Lyso_25 1 0.000000e+00 9.268093e-07 ; 0.314231 -9.268093e-07 0.000000e+00 6.342467e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 213 + CG_Lyso_24 CZ_Lyso_25 1 0.000000e+00 2.732090e-06 ; 0.343854 -2.732090e-06 0.000000e+00 2.016625e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 214 CG_Lyso_24 C_Lyso_25 1 0.000000e+00 1.390562e-06 ; 0.325037 -1.390562e-06 5.355605e-03 9.780217e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 216 - CG_Lyso_24 O_Lyso_25 1 0.000000e+00 7.142934e-07 ; 0.307484 -7.142934e-07 1.332745e-03 7.839297e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 217 + CG_Lyso_24 O_Lyso_25 1 0.000000e+00 7.044324e-07 ; 0.307128 -7.044324e-07 1.332745e-03 7.839297e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 217 + CG_Lyso_24 N_Lyso_26 1 0.000000e+00 1.779652e-06 ; 0.331788 -1.779652e-06 0.000000e+00 4.678920e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 218 + CG_Lyso_24 CA_Lyso_26 1 0.000000e+00 5.659863e-06 ; 0.365371 -5.659863e-06 0.000000e+00 1.584646e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 219 CG_Lyso_24 CB_Lyso_26 1 0.000000e+00 5.622431e-06 ; 0.365169 -5.622431e-06 1.513755e-03 1.434149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 220 + CG_Lyso_24 OG1_Lyso_26 1 0.000000e+00 5.648432e-07 ; 0.301528 -5.648432e-07 0.000000e+00 7.730787e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 197 221 CG_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.504684e-05 ; 0.396388 -1.504684e-05 2.345509e-02 1.675854e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 222 + CG_Lyso_24 O_Lyso_26 1 0.000000e+00 9.596417e-07 ; 0.315144 -9.596417e-07 0.000000e+00 4.117010e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 224 + CG_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.328385e-05 ; 0.392293 -1.328385e-05 0.000000e+00 1.618570e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 227 + CG_Lyso_24 CG1_Lyso_27 1 0.000000e+00 6.860698e-06 ; 0.371276 -6.860698e-06 0.000000e+00 2.482675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 197 228 + CG_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.170120e-06 ; 0.362626 -5.170120e-06 0.000000e+00 2.664207e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 230 CG_Lyso_24 CG_Lyso_32 1 8.176675e-03 5.465097e-05 ; 0.434014 3.058409e-01 5.182433e-01 1.545150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 262 CG_Lyso_24 CD1_Lyso_32 1 3.201598e-03 7.649365e-06 ; 0.365631 3.350027e-01 9.083170e-01 2.423375e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 263 CG_Lyso_24 CD2_Lyso_32 1 3.201598e-03 7.649365e-06 ; 0.365631 3.350027e-01 9.083170e-01 2.423375e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 264 - CG_Lyso_24 CA_Lyso_34 1 0.000000e+00 2.482564e-05 ; 0.413277 -2.482564e-05 3.940000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 276 CG_Lyso_24 C_Lyso_34 1 6.296192e-03 3.957756e-05 ; 0.429598 2.504072e-01 1.783511e-01 1.448000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 280 CG_Lyso_24 O_Lyso_34 1 3.159593e-03 8.246790e-06 ; 0.371058 3.026338e-01 4.872272e-01 2.452000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 281 CG_Lyso_24 N_Lyso_35 1 4.227573e-03 2.053637e-05 ; 0.411534 2.175697e-01 9.480990e-02 3.030000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 282 @@ -20957,33 +22463,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_24 NZ_Lyso_35 1 1.604741e-03 3.780659e-06 ; 0.364777 1.702874e-01 3.816949e-02 1.348825e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 197 288 CG_Lyso_24 C_Lyso_35 1 6.390935e-03 3.528051e-05 ; 0.420399 2.894236e-01 3.778632e-01 9.655000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 289 CG_Lyso_24 O_Lyso_35 1 2.993377e-03 1.036170e-05 ; 0.388936 2.161882e-01 9.232263e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 290 - CG_Lyso_24 N_Lyso_36 1 0.000000e+00 1.752278e-06 ; 0.331360 -1.752278e-06 4.996750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 291 - CG_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.516299e-05 ; 0.396642 -1.516299e-05 5.000825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 292 - CG_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.921791e-05 ; 0.404553 -1.921791e-05 6.550750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 298 - CG_Lyso_24 CB_Lyso_37 1 0.000000e+00 6.642187e-06 ; 0.370276 -6.642187e-06 4.090225e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 299 - CG_Lyso_24 CG_Lyso_37 1 0.000000e+00 6.471510e-06 ; 0.369474 -6.471510e-06 4.998175e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 300 - CG_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.471004e-06 ; 0.369472 -6.471004e-06 5.001150e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 301 CD1_Lyso_24 C_Lyso_24 1 0.000000e+00 5.530847e-06 ; 0.364669 -5.530847e-06 7.912873e-01 8.888886e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 204 CD1_Lyso_24 O_Lyso_24 1 0.000000e+00 2.215099e-06 ; 0.337896 -2.215099e-06 4.589736e-02 2.578156e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 205 CD1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.020751e-05 ; 0.383775 -1.020751e-05 5.976783e-02 3.264775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 206 CD1_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.224460e-05 ; 0.422381 -3.224460e-05 4.301171e-02 2.525889e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 207 + CD1_Lyso_24 CB_Lyso_25 1 0.000000e+00 5.917680e-06 ; 0.366730 -5.917680e-06 0.000000e+00 4.584338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 208 + CD1_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.217025e-06 ; 0.321446 -1.217025e-06 0.000000e+00 1.083663e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 209 + CD1_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 210 + CD1_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 211 + CD1_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 212 + CD1_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 213 + CD1_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.645395e-06 ; 0.329627 -1.645395e-06 0.000000e+00 7.250917e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 214 CD1_Lyso_24 C_Lyso_25 1 0.000000e+00 5.784593e-06 ; 0.366035 -5.784593e-06 3.483692e-02 8.959369e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 216 CD1_Lyso_24 O_Lyso_25 1 0.000000e+00 5.989739e-06 ; 0.367100 -5.989739e-06 1.180965e-02 8.208827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 217 CD1_Lyso_24 N_Lyso_26 1 0.000000e+00 6.063428e-07 ; 0.303315 -6.063428e-07 2.836327e-03 1.694416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 218 CD1_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.237852e-05 ; 0.432111 -4.237852e-05 1.835400e-02 4.563485e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 219 CD1_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.275234e-05 ; 0.390960 -1.275234e-05 3.845412e-02 2.988869e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 220 - CD1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.812760e-06 ; 0.332298 -1.812760e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 198 221 + CD1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.630831e-06 ; 0.329383 -1.630831e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 198 221 CD1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.309488e-06 ; 0.339073 -2.309488e-06 4.433424e-02 2.571331e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 222 - CD1_Lyso_24 C_Lyso_31 1 0.000000e+00 3.206318e-06 ; 0.348471 -3.206318e-06 3.119575e-04 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 257 - CD1_Lyso_24 N_Lyso_32 1 0.000000e+00 1.752483e-06 ; 0.331363 -1.752483e-06 4.992300e-04 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 259 + CD1_Lyso_24 C_Lyso_26 1 0.000000e+00 2.788138e-06 ; 0.344437 -2.788138e-06 0.000000e+00 2.322255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 223 + CD1_Lyso_24 O_Lyso_26 1 0.000000e+00 1.979629e-06 ; 0.334746 -1.979629e-06 0.000000e+00 6.003282e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 224 + CD1_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.328180e-05 ; 0.392288 -1.328180e-05 0.000000e+00 1.616912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 226 + CD1_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.378883e-05 ; 0.393514 -1.378883e-05 0.000000e+00 2.084807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 227 + CD1_Lyso_24 CG1_Lyso_27 1 0.000000e+00 7.354331e-06 ; 0.373432 -7.354331e-06 0.000000e+00 4.133902e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 228 + CD1_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.099481e-06 ; 0.362210 -5.099481e-06 0.000000e+00 2.416012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 229 + CD1_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.548379e-06 ; 0.364766 -5.548379e-06 0.000000e+00 4.497582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 230 CD1_Lyso_24 CA_Lyso_32 1 2.870494e-03 1.333215e-05 ; 0.408467 1.545088e-01 2.817441e-02 9.414500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 260 CD1_Lyso_24 CB_Lyso_32 1 2.516119e-03 1.067645e-05 ; 0.402361 1.482435e-01 2.497447e-02 1.032075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 261 CD1_Lyso_24 CG_Lyso_32 1 4.050783e-03 1.440630e-05 ; 0.390693 2.847512e-01 3.453722e-01 2.736000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 262 CD1_Lyso_24 CD1_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 263 CD1_Lyso_24 CD2_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 264 - CD1_Lyso_24 C_Lyso_32 1 0.000000e+00 3.043858e-06 ; 0.346965 -3.043858e-06 4.696075e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 265 - CD1_Lyso_24 N_Lyso_33 1 0.000000e+00 2.165221e-06 ; 0.337255 -2.165221e-06 8.331000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 267 - CD1_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.428585e-05 ; 0.394677 -1.428585e-05 7.762350e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 276 CD1_Lyso_24 C_Lyso_34 1 4.826840e-03 2.582572e-05 ; 0.418214 2.255347e-01 1.105139e-01 3.935000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 280 CD1_Lyso_24 O_Lyso_34 1 1.729088e-03 3.011119e-06 ; 0.346858 2.482256e-01 1.710187e-01 9.210000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 281 CD1_Lyso_24 N_Lyso_35 1 3.978486e-03 1.643404e-05 ; 0.400563 2.407862e-01 1.482084e-01 1.708750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 282 @@ -20997,33 +22506,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_24 O_Lyso_35 1 1.035106e-03 8.516002e-07 ; 0.306108 3.145384e-01 6.126584e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 290 CD1_Lyso_24 N_Lyso_36 1 1.397653e-03 5.589293e-06 ; 0.398406 8.737394e-02 7.741250e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 291 CD1_Lyso_24 CA_Lyso_36 1 4.178897e-03 4.081265e-05 ; 0.462334 1.069716e-01 1.128725e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 292 - CD1_Lyso_24 C_Lyso_36 1 0.000000e+00 2.724996e-06 ; 0.343780 -2.724996e-06 1.048072e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 295 - CD1_Lyso_24 O_Lyso_36 1 0.000000e+00 1.109243e-06 ; 0.318972 -1.109243e-06 1.544000e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 296 - CD1_Lyso_24 N_Lyso_37 1 0.000000e+00 1.752592e-06 ; 0.331365 -1.752592e-06 4.989950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 297 CD1_Lyso_24 CA_Lyso_37 1 2.738182e-03 2.361254e-05 ; 0.452842 7.938198e-02 6.637775e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 298 - CD1_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.705059e-06 ; 0.365613 -5.705059e-06 1.229665e-03 9.012500e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 198 299 - CD1_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.109514e-06 ; 0.367706 -6.109514e-06 7.646625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 198 301 CD2_Lyso_24 C_Lyso_24 1 0.000000e+00 5.530847e-06 ; 0.364669 -5.530847e-06 7.912873e-01 8.888886e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 204 CD2_Lyso_24 O_Lyso_24 1 0.000000e+00 2.215099e-06 ; 0.337896 -2.215099e-06 4.589736e-02 2.578156e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 205 CD2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.020751e-05 ; 0.383775 -1.020751e-05 5.976783e-02 3.264775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 206 CD2_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.224460e-05 ; 0.422381 -3.224460e-05 4.301171e-02 2.525889e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 207 + CD2_Lyso_24 CB_Lyso_25 1 0.000000e+00 5.917680e-06 ; 0.366730 -5.917680e-06 0.000000e+00 4.584338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 208 + CD2_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.217025e-06 ; 0.321446 -1.217025e-06 0.000000e+00 1.083663e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 209 + CD2_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 210 + CD2_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 211 + CD2_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 212 + CD2_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 213 + CD2_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.645395e-06 ; 0.329627 -1.645395e-06 0.000000e+00 7.250917e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 214 CD2_Lyso_24 C_Lyso_25 1 0.000000e+00 5.784593e-06 ; 0.366035 -5.784593e-06 3.483692e-02 8.959369e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 216 CD2_Lyso_24 O_Lyso_25 1 0.000000e+00 5.989739e-06 ; 0.367100 -5.989739e-06 1.180965e-02 8.208827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 217 CD2_Lyso_24 N_Lyso_26 1 0.000000e+00 6.063428e-07 ; 0.303315 -6.063428e-07 2.836327e-03 1.694416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 218 CD2_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.237852e-05 ; 0.432111 -4.237852e-05 1.835400e-02 4.563485e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 219 CD2_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.275234e-05 ; 0.390960 -1.275234e-05 3.845412e-02 2.988869e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 220 - CD2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.812760e-06 ; 0.332298 -1.812760e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 199 221 + CD2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.630831e-06 ; 0.329383 -1.630831e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 199 221 CD2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.309488e-06 ; 0.339073 -2.309488e-06 4.433424e-02 2.571331e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 222 - CD2_Lyso_24 C_Lyso_31 1 0.000000e+00 3.206318e-06 ; 0.348471 -3.206318e-06 3.119575e-04 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 257 - CD2_Lyso_24 N_Lyso_32 1 0.000000e+00 1.752483e-06 ; 0.331363 -1.752483e-06 4.992300e-04 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 259 + CD2_Lyso_24 C_Lyso_26 1 0.000000e+00 2.788138e-06 ; 0.344437 -2.788138e-06 0.000000e+00 2.322255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 223 + CD2_Lyso_24 O_Lyso_26 1 0.000000e+00 1.979629e-06 ; 0.334746 -1.979629e-06 0.000000e+00 6.003282e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 224 + CD2_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.328180e-05 ; 0.392288 -1.328180e-05 0.000000e+00 1.616912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 226 + CD2_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.378883e-05 ; 0.393514 -1.378883e-05 0.000000e+00 2.084807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 227 + CD2_Lyso_24 CG1_Lyso_27 1 0.000000e+00 7.354331e-06 ; 0.373432 -7.354331e-06 0.000000e+00 4.133902e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 228 + CD2_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.099481e-06 ; 0.362210 -5.099481e-06 0.000000e+00 2.416012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 229 + CD2_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.548379e-06 ; 0.364766 -5.548379e-06 0.000000e+00 4.497582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 230 CD2_Lyso_24 CA_Lyso_32 1 2.870494e-03 1.333215e-05 ; 0.408467 1.545088e-01 2.817441e-02 9.414500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 260 CD2_Lyso_24 CB_Lyso_32 1 2.516119e-03 1.067645e-05 ; 0.402361 1.482435e-01 2.497447e-02 1.032075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 261 CD2_Lyso_24 CG_Lyso_32 1 4.050783e-03 1.440630e-05 ; 0.390693 2.847512e-01 3.453722e-01 2.736000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 262 CD2_Lyso_24 CD1_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 263 CD2_Lyso_24 CD2_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 264 - CD2_Lyso_24 C_Lyso_32 1 0.000000e+00 3.043858e-06 ; 0.346965 -3.043858e-06 4.696075e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 265 - CD2_Lyso_24 N_Lyso_33 1 0.000000e+00 2.165221e-06 ; 0.337255 -2.165221e-06 8.331000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 267 - CD2_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.428585e-05 ; 0.394677 -1.428585e-05 7.762350e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 276 CD2_Lyso_24 C_Lyso_34 1 4.826840e-03 2.582572e-05 ; 0.418214 2.255347e-01 1.105139e-01 3.935000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 280 CD2_Lyso_24 O_Lyso_34 1 1.729088e-03 3.011119e-06 ; 0.346858 2.482256e-01 1.710187e-01 9.210000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 281 CD2_Lyso_24 N_Lyso_35 1 3.978486e-03 1.643404e-05 ; 0.400563 2.407862e-01 1.482084e-01 1.708750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 282 @@ -21037,35 +22550,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_24 O_Lyso_35 1 1.035106e-03 8.516002e-07 ; 0.306108 3.145384e-01 6.126584e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 290 CD2_Lyso_24 N_Lyso_36 1 1.397653e-03 5.589293e-06 ; 0.398406 8.737394e-02 7.741250e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 291 CD2_Lyso_24 CA_Lyso_36 1 4.178897e-03 4.081265e-05 ; 0.462334 1.069716e-01 1.128725e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 292 - CD2_Lyso_24 C_Lyso_36 1 0.000000e+00 2.724996e-06 ; 0.343780 -2.724996e-06 1.048072e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 295 - CD2_Lyso_24 O_Lyso_36 1 0.000000e+00 1.109243e-06 ; 0.318972 -1.109243e-06 1.544000e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 296 - CD2_Lyso_24 N_Lyso_37 1 0.000000e+00 1.752592e-06 ; 0.331365 -1.752592e-06 4.989950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 297 CD2_Lyso_24 CA_Lyso_37 1 2.738182e-03 2.361254e-05 ; 0.452842 7.938198e-02 6.637775e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 298 - CD2_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.705059e-06 ; 0.365613 -5.705059e-06 1.229665e-03 9.012500e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 199 299 - CD2_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.109514e-06 ; 0.367706 -6.109514e-06 7.646625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 199 301 CE1_Lyso_24 C_Lyso_24 1 0.000000e+00 1.043617e-05 ; 0.384484 -1.043617e-05 4.003987e-02 1.948047e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 204 CE1_Lyso_24 O_Lyso_24 1 0.000000e+00 4.806868e-06 ; 0.360431 -4.806868e-06 1.943980e-02 6.835433e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 205 - CE1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.301913e-06 ; 0.323257 -1.301913e-06 6.864650e-04 7.727693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 206 + CE1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.125868e-06 ; 0.319367 -1.125868e-06 3.758825e-04 7.793497e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 206 CE1_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.786757e-06 ; 0.375215 -7.786757e-06 4.401192e-03 9.745207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 207 + CE1_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.886808e-06 ; 0.354106 -3.886808e-06 0.000000e+00 1.830046e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 208 + CE1_Lyso_24 CG_Lyso_25 1 0.000000e+00 2.984829e-06 ; 0.346399 -2.984829e-06 0.000000e+00 3.810472e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 209 + CE1_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 210 + CE1_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 211 + CE1_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 212 + CE1_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 213 + CE1_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.481451e-06 ; 0.326756 -1.481451e-06 0.000000e+00 5.727277e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 214 + CE1_Lyso_24 OH_Lyso_25 1 0.000000e+00 1.213079e-06 ; 0.321359 -1.213079e-06 0.000000e+00 2.165622e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 200 215 CE1_Lyso_24 C_Lyso_25 1 0.000000e+00 1.310673e-06 ; 0.323438 -1.310673e-06 4.365977e-03 4.140146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 216 CE1_Lyso_24 O_Lyso_25 1 0.000000e+00 1.311449e-06 ; 0.323454 -1.311449e-06 3.857155e-03 5.975724e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 217 + CE1_Lyso_24 N_Lyso_26 1 0.000000e+00 5.802531e-07 ; 0.302205 -5.802531e-07 0.000000e+00 7.519777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 218 CE1_Lyso_24 CA_Lyso_26 1 0.000000e+00 9.850687e-06 ; 0.382639 -9.850687e-06 2.143875e-03 3.964236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 219 CE1_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.187611e-05 ; 0.388648 -1.187611e-05 3.080384e-02 2.939550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 220 CE1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.983213e-06 ; 0.334796 -1.983213e-06 1.499347e-03 1.028385e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 200 221 CE1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.854835e-06 ; 0.332934 -1.854835e-06 4.388947e-02 2.450164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 222 - CE1_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.277958e-05 ; 0.391030 -1.277958e-05 1.850000e-06 3.289300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 246 - CE1_Lyso_24 C_Lyso_30 1 0.000000e+00 3.019714e-06 ; 0.346735 -3.019714e-06 4.990400e-04 4.873250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 247 - CE1_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607946e-07 ; 0.315176 -9.607946e-07 4.997075e-04 6.290750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 248 - CE1_Lyso_24 CA_Lyso_31 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 2.762900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 250 - CE1_Lyso_24 C_Lyso_31 1 0.000000e+00 3.018865e-06 ; 0.346726 -3.018865e-06 5.001075e-04 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 257 - CE1_Lyso_24 O_Lyso_31 1 0.000000e+00 1.382782e-06 ; 0.324885 -1.382782e-06 1.773250e-05 5.226750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 258 - CE1_Lyso_24 N_Lyso_32 1 0.000000e+00 1.516016e-06 ; 0.327385 -1.516016e-06 1.392540e-03 4.995500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 259 + CE1_Lyso_24 C_Lyso_26 1 0.000000e+00 2.834993e-06 ; 0.344915 -2.834993e-06 0.000000e+00 2.613023e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 223 + CE1_Lyso_24 O_Lyso_26 1 0.000000e+00 1.684723e-06 ; 0.330276 -1.684723e-06 0.000000e+00 5.563257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 224 + CE1_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.434661e-05 ; 0.394817 -1.434661e-05 0.000000e+00 2.757355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 226 + CE1_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.517402e-05 ; 0.396666 -1.517402e-05 0.000000e+00 4.174650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 227 + CE1_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.327714e-06 ; 0.349552 -3.327714e-06 0.000000e+00 7.945815e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 228 + CE1_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.579667e-06 ; 0.364937 -5.579667e-06 0.000000e+00 4.696670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 229 + CE1_Lyso_24 CD_Lyso_27 1 0.000000e+00 4.182209e-06 ; 0.356274 -4.182209e-06 0.000000e+00 8.015082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 230 CE1_Lyso_24 CA_Lyso_32 1 2.035147e-03 7.280729e-06 ; 0.391078 1.422187e-01 2.224065e-02 1.435025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 260 CE1_Lyso_24 CB_Lyso_32 1 1.721374e-03 4.895319e-06 ; 0.376401 1.513247e-01 2.649998e-02 1.991675e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 261 CE1_Lyso_24 CG_Lyso_32 1 2.012088e-03 4.891307e-06 ; 0.366688 2.069232e-01 7.724684e-02 4.079650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 262 CE1_Lyso_24 CD1_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 263 CE1_Lyso_24 CD2_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 264 - CE1_Lyso_24 C_Lyso_32 1 0.000000e+00 3.810103e-06 ; 0.353518 -3.810103e-06 6.821750e-05 2.323250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 265 CE1_Lyso_24 N_Lyso_35 1 1.716741e-03 8.140204e-06 ; 0.409878 9.051370e-02 8.223372e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 282 CE1_Lyso_24 CA_Lyso_35 1 2.224744e-03 3.726926e-06 ; 0.344624 3.320086e-01 8.574648e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 283 CE1_Lyso_24 CB_Lyso_35 1 1.731301e-03 2.249337e-06 ; 0.330329 3.331430e-01 8.763880e-01 8.891750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 284 @@ -21076,31 +22592,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_24 C_Lyso_35 1 2.525654e-03 5.838239e-06 ; 0.363623 2.731530e-01 2.762876e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 289 CE1_Lyso_24 O_Lyso_35 1 8.291193e-04 6.264049e-07 ; 0.301791 2.743588e-01 2.827732e-01 4.197750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 290 CE1_Lyso_24 CA_Lyso_36 1 4.037613e-03 5.643400e-05 ; 0.490798 7.221853e-02 5.783060e-03 1.590000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 292 - CE1_Lyso_24 C_Lyso_36 1 0.000000e+00 3.018905e-06 ; 0.346727 -3.018905e-06 5.000575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 295 - CE1_Lyso_24 N_Lyso_37 1 0.000000e+00 2.199479e-06 ; 0.337697 -2.199479e-06 7.180500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 297 CE2_Lyso_24 C_Lyso_24 1 0.000000e+00 1.043617e-05 ; 0.384484 -1.043617e-05 4.003987e-02 1.948047e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 204 CE2_Lyso_24 O_Lyso_24 1 0.000000e+00 4.806868e-06 ; 0.360431 -4.806868e-06 1.943980e-02 6.835433e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 205 - CE2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.301913e-06 ; 0.323257 -1.301913e-06 6.864650e-04 7.727693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 206 + CE2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.125868e-06 ; 0.319367 -1.125868e-06 3.758825e-04 7.793497e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 206 CE2_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.786757e-06 ; 0.375215 -7.786757e-06 4.401192e-03 9.745207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 207 + CE2_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.886808e-06 ; 0.354106 -3.886808e-06 0.000000e+00 1.830046e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 208 + CE2_Lyso_24 CG_Lyso_25 1 0.000000e+00 2.984829e-06 ; 0.346399 -2.984829e-06 0.000000e+00 3.810472e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 209 + CE2_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 210 + CE2_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 211 + CE2_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 212 + CE2_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 213 + CE2_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.481451e-06 ; 0.326756 -1.481451e-06 0.000000e+00 5.727277e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 214 + CE2_Lyso_24 OH_Lyso_25 1 0.000000e+00 1.213079e-06 ; 0.321359 -1.213079e-06 0.000000e+00 2.165622e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 201 215 CE2_Lyso_24 C_Lyso_25 1 0.000000e+00 1.310673e-06 ; 0.323438 -1.310673e-06 4.365977e-03 4.140146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 216 CE2_Lyso_24 O_Lyso_25 1 0.000000e+00 1.311449e-06 ; 0.323454 -1.311449e-06 3.857155e-03 5.975724e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 217 + CE2_Lyso_24 N_Lyso_26 1 0.000000e+00 5.802531e-07 ; 0.302205 -5.802531e-07 0.000000e+00 7.519777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 218 CE2_Lyso_24 CA_Lyso_26 1 0.000000e+00 9.850687e-06 ; 0.382639 -9.850687e-06 2.143875e-03 3.964236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 219 CE2_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.187611e-05 ; 0.388648 -1.187611e-05 3.080384e-02 2.939550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 220 CE2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.983213e-06 ; 0.334796 -1.983213e-06 1.499347e-03 1.028385e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 201 221 CE2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.854835e-06 ; 0.332934 -1.854835e-06 4.388947e-02 2.450164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 222 - CE2_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.277958e-05 ; 0.391030 -1.277958e-05 1.850000e-06 3.289300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 246 - CE2_Lyso_24 C_Lyso_30 1 0.000000e+00 3.019714e-06 ; 0.346735 -3.019714e-06 4.990400e-04 4.873250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 247 - CE2_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607946e-07 ; 0.315176 -9.607946e-07 4.997075e-04 6.290750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 248 - CE2_Lyso_24 CA_Lyso_31 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 2.762900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 250 - CE2_Lyso_24 C_Lyso_31 1 0.000000e+00 3.018865e-06 ; 0.346726 -3.018865e-06 5.001075e-04 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 257 - CE2_Lyso_24 O_Lyso_31 1 0.000000e+00 1.382782e-06 ; 0.324885 -1.382782e-06 1.773250e-05 5.226750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 258 - CE2_Lyso_24 N_Lyso_32 1 0.000000e+00 1.516016e-06 ; 0.327385 -1.516016e-06 1.392540e-03 4.995500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 259 + CE2_Lyso_24 C_Lyso_26 1 0.000000e+00 2.834993e-06 ; 0.344915 -2.834993e-06 0.000000e+00 2.613023e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 223 + CE2_Lyso_24 O_Lyso_26 1 0.000000e+00 1.684723e-06 ; 0.330276 -1.684723e-06 0.000000e+00 5.563257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 224 + CE2_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.434661e-05 ; 0.394817 -1.434661e-05 0.000000e+00 2.757355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 226 + CE2_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.517402e-05 ; 0.396666 -1.517402e-05 0.000000e+00 4.174650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 227 + CE2_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.327714e-06 ; 0.349552 -3.327714e-06 0.000000e+00 7.945815e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 228 + CE2_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.579667e-06 ; 0.364937 -5.579667e-06 0.000000e+00 4.696670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 229 + CE2_Lyso_24 CD_Lyso_27 1 0.000000e+00 4.182209e-06 ; 0.356274 -4.182209e-06 0.000000e+00 8.015082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 230 CE2_Lyso_24 CA_Lyso_32 1 2.035147e-03 7.280729e-06 ; 0.391078 1.422187e-01 2.224065e-02 1.435025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 260 CE2_Lyso_24 CB_Lyso_32 1 1.721374e-03 4.895319e-06 ; 0.376401 1.513247e-01 2.649998e-02 1.991675e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 261 CE2_Lyso_24 CG_Lyso_32 1 2.012088e-03 4.891307e-06 ; 0.366688 2.069232e-01 7.724684e-02 4.079650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 262 CE2_Lyso_24 CD1_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 263 CE2_Lyso_24 CD2_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 264 - CE2_Lyso_24 C_Lyso_32 1 0.000000e+00 3.810103e-06 ; 0.353518 -3.810103e-06 6.821750e-05 2.323250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 265 CE2_Lyso_24 N_Lyso_35 1 1.716741e-03 8.140204e-06 ; 0.409878 9.051370e-02 8.223372e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 282 CE2_Lyso_24 CA_Lyso_35 1 2.224744e-03 3.726926e-06 ; 0.344624 3.320086e-01 8.574648e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 283 CE2_Lyso_24 CB_Lyso_35 1 1.731301e-03 2.249337e-06 ; 0.330329 3.331430e-01 8.763880e-01 8.891750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 284 @@ -21111,20 +22633,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_24 C_Lyso_35 1 2.525654e-03 5.838239e-06 ; 0.363623 2.731530e-01 2.762876e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 289 CE2_Lyso_24 O_Lyso_35 1 8.291193e-04 6.264049e-07 ; 0.301791 2.743588e-01 2.827732e-01 4.197750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 290 CE2_Lyso_24 CA_Lyso_36 1 4.037613e-03 5.643400e-05 ; 0.490798 7.221853e-02 5.783060e-03 1.590000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 292 - CE2_Lyso_24 C_Lyso_36 1 0.000000e+00 3.018905e-06 ; 0.346727 -3.018905e-06 5.000575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 295 - CE2_Lyso_24 N_Lyso_37 1 0.000000e+00 2.199479e-06 ; 0.337697 -2.199479e-06 7.180500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 297 - CZ_Lyso_24 C_Lyso_24 1 0.000000e+00 1.755704e-06 ; 0.331414 -1.755704e-06 3.747050e-04 2.204994e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 204 - CZ_Lyso_24 O_Lyso_24 1 0.000000e+00 6.421938e-07 ; 0.304770 -6.421938e-07 1.563575e-04 1.465467e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 205 + CZ_Lyso_24 C_Lyso_24 1 0.000000e+00 1.220748e-06 ; 0.321528 -1.220748e-06 3.747050e-04 2.204994e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 204 + CZ_Lyso_24 O_Lyso_24 1 0.000000e+00 3.614858e-07 ; 0.290519 -3.614858e-07 1.563575e-04 1.465467e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 205 + CZ_Lyso_24 N_Lyso_25 1 0.000000e+00 6.150562e-07 ; 0.303675 -6.150562e-07 0.000000e+00 1.318846e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 206 + CZ_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.353647e-06 ; 0.373429 -7.353647e-06 0.000000e+00 3.431964e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 207 + CZ_Lyso_24 CB_Lyso_25 1 0.000000e+00 2.593162e-06 ; 0.342362 -2.593162e-06 0.000000e+00 7.421935e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 208 + CZ_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.970780e-06 ; 0.346263 -2.970780e-06 0.000000e+00 3.678050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 210 + CZ_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.970780e-06 ; 0.346263 -2.970780e-06 0.000000e+00 3.678050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 211 + CZ_Lyso_24 CE1_Lyso_25 1 0.000000e+00 3.012129e-06 ; 0.346662 -3.012129e-06 0.000000e+00 4.081590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 212 + CZ_Lyso_24 CE2_Lyso_25 1 0.000000e+00 3.012129e-06 ; 0.346662 -3.012129e-06 0.000000e+00 4.081590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 213 + CZ_Lyso_24 CZ_Lyso_25 1 0.000000e+00 2.920314e-06 ; 0.345769 -2.920314e-06 0.000000e+00 3.239187e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 214 + CZ_Lyso_24 C_Lyso_25 1 0.000000e+00 1.244774e-06 ; 0.322051 -1.244774e-06 0.000000e+00 1.620492e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 216 + CZ_Lyso_24 O_Lyso_25 1 0.000000e+00 1.167262e-06 ; 0.320330 -1.167262e-06 0.000000e+00 3.984692e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 217 + CZ_Lyso_24 N_Lyso_26 1 0.000000e+00 1.624460e-06 ; 0.329275 -1.624460e-06 0.000000e+00 2.386495e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 218 + CZ_Lyso_24 CA_Lyso_26 1 0.000000e+00 7.768997e-06 ; 0.375143 -7.768997e-06 0.000000e+00 2.547347e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 219 CZ_Lyso_24 CB_Lyso_26 1 0.000000e+00 7.497375e-06 ; 0.374032 -7.497375e-06 2.061765e-03 2.004364e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 220 + CZ_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.970774e-06 ; 0.334621 -1.970774e-06 0.000000e+00 7.684002e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 202 221 CZ_Lyso_24 CG2_Lyso_26 1 0.000000e+00 3.250751e-05 ; 0.422667 -3.250751e-05 2.631461e-02 1.873195e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 222 - CZ_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607825e-07 ; 0.315175 -9.607825e-07 4.997550e-04 1.059500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 248 - CZ_Lyso_24 N_Lyso_32 1 0.000000e+00 3.456536e-06 ; 0.350660 -3.456536e-06 3.075000e-07 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 259 + CZ_Lyso_24 C_Lyso_26 1 0.000000e+00 2.682341e-06 ; 0.343328 -2.682341e-06 0.000000e+00 1.779210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 223 + CZ_Lyso_24 O_Lyso_26 1 0.000000e+00 9.844061e-07 ; 0.315814 -9.844061e-07 0.000000e+00 5.008093e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 224 + CZ_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.407526e-05 ; 0.394189 -1.407526e-05 0.000000e+00 2.406692e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 226 + CZ_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.516163e-05 ; 0.396639 -1.516163e-05 0.000000e+00 4.148792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 227 + CZ_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.063481e-06 ; 0.347151 -3.063481e-06 0.000000e+00 8.939732e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 228 + CZ_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.378203e-06 ; 0.339902 -2.378203e-06 0.000000e+00 5.577007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 229 + CZ_Lyso_24 CD_Lyso_27 1 0.000000e+00 2.948353e-06 ; 0.346044 -2.948353e-06 0.000000e+00 1.012514e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 230 + CZ_Lyso_24 CD_Lyso_29 1 0.000000e+00 4.770694e-06 ; 0.360204 -4.770694e-06 0.000000e+00 1.532605e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 242 CZ_Lyso_24 CA_Lyso_32 1 3.837884e-03 4.064536e-05 ; 0.468619 9.059677e-02 8.236528e-03 1.003750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 260 CZ_Lyso_24 CB_Lyso_32 1 2.424206e-03 1.381051e-05 ; 0.422610 1.063823e-01 1.115997e-02 1.921900e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 261 CZ_Lyso_24 CG_Lyso_32 1 3.426010e-03 1.731357e-05 ; 0.414254 1.694847e-01 3.758448e-02 4.158725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 262 CZ_Lyso_24 CD1_Lyso_32 1 2.211004e-03 6.410896e-06 ; 0.377620 1.906340e-01 5.646151e-02 6.289300e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 263 CZ_Lyso_24 CD2_Lyso_32 1 2.211004e-03 6.410896e-06 ; 0.377620 1.906340e-01 5.646151e-02 6.289300e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 264 - CZ_Lyso_24 N_Lyso_35 1 0.000000e+00 2.289753e-06 ; 0.338830 -2.289753e-06 4.853750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 282 CZ_Lyso_24 CA_Lyso_35 1 6.721026e-03 3.380550e-05 ; 0.413928 3.340595e-01 8.919803e-01 2.670250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 283 CZ_Lyso_24 CB_Lyso_35 1 3.037495e-03 6.895902e-06 ; 0.362532 3.344877e-01 8.993609e-01 7.908500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 284 CZ_Lyso_24 CG_Lyso_35 1 2.284727e-03 3.878750e-06 ; 0.345390 3.364472e-01 9.339197e-01 7.538250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 285 @@ -21133,13 +22671,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_24 NZ_Lyso_35 1 2.845031e-03 6.766002e-06 ; 0.365349 2.990763e-01 4.549898e-01 3.011225e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 202 288 CZ_Lyso_24 C_Lyso_35 1 4.290812e-03 2.369784e-05 ; 0.420431 1.942273e-01 6.050366e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 289 CZ_Lyso_24 O_Lyso_35 1 2.487462e-03 7.088933e-06 ; 0.376534 2.182087e-01 9.598282e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 290 - CZ_Lyso_24 CG_Lyso_37 1 0.000000e+00 6.440366e-06 ; 0.369325 -6.440366e-06 5.184400e-04 1.192000e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 202 300 - CZ_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.898756e-06 ; 0.371448 -6.898756e-06 3.026000e-04 7.497750e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 202 301 - OH_Lyso_24 CB_Lyso_26 1 0.000000e+00 9.433438e-06 ; 0.381261 -9.433438e-06 2.088675e-04 8.890587e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 220 + OH_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.148532e-06 ; 0.319898 -1.148532e-06 0.000000e+00 1.496170e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 212 + OH_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.148532e-06 ; 0.319898 -1.148532e-06 0.000000e+00 1.496170e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 213 + OH_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.154015e-06 ; 0.320025 -1.154015e-06 0.000000e+00 1.543915e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 214 + OH_Lyso_24 O_Lyso_25 1 0.000000e+00 4.360364e-07 ; 0.295094 -4.360364e-07 0.000000e+00 5.327282e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 217 + OH_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.531348e-06 ; 0.358662 -4.531348e-06 0.000000e+00 7.745082e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 219 + OH_Lyso_24 CB_Lyso_26 1 0.000000e+00 7.740276e-06 ; 0.375027 -7.740276e-06 2.088675e-04 8.890587e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 220 + OH_Lyso_24 OG1_Lyso_26 1 0.000000e+00 5.778161e-07 ; 0.302099 -5.778161e-07 0.000000e+00 3.879535e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 203 221 OH_Lyso_24 CG2_Lyso_26 1 0.000000e+00 3.656098e-06 ; 0.352304 -3.656098e-06 2.130100e-03 1.035866e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 222 - OH_Lyso_24 C_Lyso_30 1 0.000000e+00 1.666156e-06 ; 0.329971 -1.666156e-06 7.150750e-05 1.676700e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 247 - OH_Lyso_24 O_Lyso_30 1 0.000000e+00 4.221896e-07 ; 0.294301 -4.221896e-07 5.000550e-04 1.088325e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 248 - OH_Lyso_24 CA_Lyso_32 1 0.000000e+00 6.865676e-06 ; 0.371299 -6.865676e-06 3.970825e-04 1.193650e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 260 + OH_Lyso_24 O_Lyso_26 1 0.000000e+00 3.852279e-07 ; 0.292063 -3.852279e-07 0.000000e+00 2.134262e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 224 + OH_Lyso_24 CA_Lyso_27 1 0.000000e+00 6.214671e-06 ; 0.368229 -6.214671e-06 0.000000e+00 2.488190e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 226 + OH_Lyso_24 CB_Lyso_27 1 0.000000e+00 6.879905e-06 ; 0.371363 -6.879905e-06 0.000000e+00 5.314067e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 227 + OH_Lyso_24 CG1_Lyso_27 1 0.000000e+00 2.723538e-06 ; 0.343765 -2.723538e-06 0.000000e+00 9.882357e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 228 + OH_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.624143e-06 ; 0.342701 -2.624143e-06 0.000000e+00 5.845457e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 229 + OH_Lyso_24 CD_Lyso_27 1 0.000000e+00 3.001226e-06 ; 0.346557 -3.001226e-06 0.000000e+00 1.230900e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 230 + OH_Lyso_24 CA_Lyso_28 1 0.000000e+00 2.873711e-06 ; 0.345306 -2.873711e-06 0.000000e+00 1.781190e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 234 + OH_Lyso_24 CD_Lyso_29 1 0.000000e+00 2.102798e-06 ; 0.336434 -2.102798e-06 0.000000e+00 1.563235e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 242 OH_Lyso_24 CG_Lyso_32 1 2.253565e-03 1.276775e-05 ; 0.422222 9.944109e-02 9.764632e-03 5.368475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 262 OH_Lyso_24 CD1_Lyso_32 1 1.378752e-03 4.198945e-06 ; 0.380723 1.131807e-01 1.271971e-02 7.010550e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 263 OH_Lyso_24 CD2_Lyso_32 1 1.378752e-03 4.198945e-06 ; 0.380723 1.131807e-01 1.271971e-02 7.010550e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 264 @@ -21149,40 +22696,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_24 CD_Lyso_35 1 2.173553e-03 3.585669e-06 ; 0.343743 3.293899e-01 8.153260e-01 3.003900e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 286 OH_Lyso_24 CE_Lyso_35 1 1.138272e-03 1.016574e-06 ; 0.310324 3.186348e-01 6.629056e-01 3.947875e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 287 OH_Lyso_24 NZ_Lyso_35 1 6.864445e-04 4.228233e-07 ; 0.291693 2.786070e-01 3.068599e-01 3.823350e-04 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 203 288 - OH_Lyso_24 C_Lyso_35 1 0.000000e+00 1.238951e-06 ; 0.321925 -1.238951e-06 8.266125e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 289 C_Lyso_24 CG_Lyso_25 1 0.000000e+00 7.674791e-06 ; 0.374762 -7.674791e-06 9.999982e-01 9.476045e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 209 C_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.411586e-05 ; 0.412280 -2.411586e-05 9.443103e-01 5.272706e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 210 C_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.411586e-05 ; 0.412280 -2.411586e-05 9.443103e-01 5.272706e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 211 C_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.730454e-06 ; 0.331014 -1.730454e-06 2.830250e-03 1.114547e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 212 C_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.730454e-06 ; 0.331014 -1.730454e-06 2.830250e-03 1.114547e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 213 + C_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.091964e-06 ; 0.318555 -1.091964e-06 0.000000e+00 1.444288e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 214 C_Lyso_24 O_Lyso_25 1 0.000000e+00 1.940408e-06 ; 0.334188 -1.940408e-06 9.999996e-01 8.976384e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 217 C_Lyso_24 N_Lyso_26 1 0.000000e+00 3.844954e-06 ; 0.353786 -3.844954e-06 1.000000e+00 9.473333e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 218 C_Lyso_24 CA_Lyso_26 1 0.000000e+00 1.196755e-05 ; 0.388896 -1.196755e-05 9.994204e-01 7.582279e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 219 C_Lyso_24 CB_Lyso_26 1 0.000000e+00 6.716217e-06 ; 0.370618 -6.716217e-06 9.927359e-01 2.625191e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 220 C_Lyso_24 OG1_Lyso_26 1 6.401907e-04 9.005337e-07 ; 0.334733 1.137781e-01 4.009831e-01 4.490403e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 204 221 C_Lyso_24 CG2_Lyso_26 1 1.390400e-03 5.782481e-06 ; 0.401017 8.358052e-02 6.489959e-01 1.299457e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 222 - C_Lyso_24 CA_Lyso_32 1 0.000000e+00 1.878483e-05 ; 0.403785 -1.878483e-05 8.139000e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 260 + C_Lyso_24 C_Lyso_26 1 0.000000e+00 1.335973e-06 ; 0.323954 -1.335973e-06 0.000000e+00 2.555901e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 223 + C_Lyso_24 O_Lyso_26 1 0.000000e+00 5.182720e-07 ; 0.299373 -5.182720e-07 0.000000e+00 2.398865e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 224 + C_Lyso_24 N_Lyso_27 1 0.000000e+00 1.613036e-06 ; 0.329082 -1.613036e-06 0.000000e+00 2.271115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 225 + C_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.453323e-05 ; 0.395242 -1.453323e-05 0.000000e+00 3.027745e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 226 + C_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.503789e-05 ; 0.396368 -1.503789e-05 0.000000e+00 3.899277e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 227 + C_Lyso_24 CG1_Lyso_27 1 0.000000e+00 2.530493e-06 ; 0.341665 -2.530493e-06 0.000000e+00 5.560642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 204 228 + C_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.209187e-06 ; 0.362853 -5.209187e-06 0.000000e+00 2.812257e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 229 + C_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.169154e-06 ; 0.362620 -5.169154e-06 0.000000e+00 2.660645e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 230 C_Lyso_24 CG_Lyso_32 1 8.675441e-03 9.048032e-05 ; 0.467423 2.079548e-01 7.879565e-02 6.697500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 262 C_Lyso_24 CD1_Lyso_32 1 4.137958e-03 2.016877e-05 ; 0.411764 2.122427e-01 8.557287e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 263 C_Lyso_24 CD2_Lyso_32 1 4.137958e-03 2.016877e-05 ; 0.411764 2.122427e-01 8.557287e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 264 - C_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.840779e-05 ; 0.403104 -1.840779e-05 9.832250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 276 C_Lyso_24 C_Lyso_34 1 3.142428e-03 1.987488e-05 ; 0.430038 1.242127e-01 1.572794e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 280 C_Lyso_24 O_Lyso_34 1 2.891808e-03 6.843605e-06 ; 0.365050 3.054878e-01 5.147332e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 281 C_Lyso_24 CA_Lyso_35 1 1.104055e-02 1.408705e-04 ; 0.483398 2.163222e-01 9.256101e-02 6.750000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 283 - C_Lyso_24 CB_Lyso_35 1 0.000000e+00 9.446724e-06 ; 0.381306 -9.446724e-06 5.784500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 204 284 - C_Lyso_24 N_Lyso_36 1 0.000000e+00 1.860237e-06 ; 0.333015 -1.860237e-06 3.128175e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 291 - C_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 292 - C_Lyso_24 C_Lyso_36 1 0.000000e+00 3.019465e-06 ; 0.346732 -3.019465e-06 4.993525e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 295 - C_Lyso_24 O_Lyso_36 1 0.000000e+00 9.609673e-07 ; 0.315180 -9.609673e-07 4.990250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 296 - C_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.465341e-05 ; 0.395514 -1.465341e-05 6.456175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 298 - C_Lyso_24 CB_Lyso_37 1 0.000000e+00 6.471148e-06 ; 0.369472 -6.471148e-06 5.000300e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 204 299 O_Lyso_24 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 205 O_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999873e-01 9.999188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 205 208 O_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.645591e-02 4.010766e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 209 - O_Lyso_24 CD1_Lyso_25 1 0.000000e+00 3.082087e-06 ; 0.347326 -3.082087e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 210 - O_Lyso_24 CD2_Lyso_25 1 0.000000e+00 3.082087e-06 ; 0.347326 -3.082087e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 211 - O_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.088065e-06 ; 0.318460 -1.088065e-06 1.892850e-04 4.373498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 212 - O_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.088065e-06 ; 0.318460 -1.088065e-06 1.892850e-04 4.373498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 213 + O_Lyso_24 CD1_Lyso_25 1 0.000000e+00 3.046781e-06 ; 0.346993 -3.046781e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 210 + O_Lyso_24 CD2_Lyso_25 1 0.000000e+00 3.046781e-06 ; 0.346993 -3.046781e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 211 + O_Lyso_24 CE1_Lyso_25 1 0.000000e+00 7.847294e-07 ; 0.309904 -7.847294e-07 0.000000e+00 4.339490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 212 + O_Lyso_24 CE2_Lyso_25 1 0.000000e+00 7.847294e-07 ; 0.309904 -7.847294e-07 0.000000e+00 4.339490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 213 + O_Lyso_24 CZ_Lyso_25 1 0.000000e+00 4.455573e-07 ; 0.295626 -4.455573e-07 0.000000e+00 1.354539e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 214 O_Lyso_24 C_Lyso_25 1 0.000000e+00 7.529601e-07 ; 0.308838 -7.529601e-07 9.999875e-01 9.798219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 216 O_Lyso_24 O_Lyso_25 1 0.000000e+00 1.041773e-05 ; 0.384427 -1.041773e-05 1.000000e+00 8.623977e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 217 O_Lyso_24 N_Lyso_26 1 0.000000e+00 1.153426e-06 ; 0.320012 -1.153426e-06 9.992704e-01 6.016332e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 205 218 @@ -21190,8 +22737,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_24 CB_Lyso_26 1 4.900233e-04 8.448379e-07 ; 0.346279 7.105588e-02 9.915445e-01 2.526389e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 220 O_Lyso_24 OG1_Lyso_26 1 1.490596e-04 4.432655e-08 ; 0.258355 1.253129e-01 8.031867e-01 7.204106e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 205 221 O_Lyso_24 CG2_Lyso_26 1 3.837174e-04 5.143228e-07 ; 0.332050 7.156939e-02 6.559305e-01 1.654834e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 222 - O_Lyso_24 O_Lyso_26 1 0.000000e+00 8.199810e-06 ; 0.376834 -8.199810e-06 4.673250e-05 5.134169e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 224 - O_Lyso_24 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 232 + O_Lyso_24 C_Lyso_26 1 0.000000e+00 3.828855e-07 ; 0.291915 -3.828855e-07 0.000000e+00 1.307019e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 223 + O_Lyso_24 O_Lyso_26 1 0.000000e+00 6.627669e-06 ; 0.370209 -6.627669e-06 4.673250e-05 5.134169e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 224 + O_Lyso_24 N_Lyso_27 1 0.000000e+00 5.186446e-07 ; 0.299391 -5.186446e-07 0.000000e+00 2.442207e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 205 225 + O_Lyso_24 CA_Lyso_27 1 0.000000e+00 4.858480e-06 ; 0.360752 -4.858480e-06 0.000000e+00 4.374255e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 226 + O_Lyso_24 CB_Lyso_27 1 0.000000e+00 4.968193e-06 ; 0.361424 -4.968193e-06 0.000000e+00 5.199452e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 227 + O_Lyso_24 CG1_Lyso_27 1 0.000000e+00 6.882330e-06 ; 0.371374 -6.882330e-06 0.000000e+00 6.189860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 205 228 + O_Lyso_24 CG2_Lyso_27 1 0.000000e+00 1.706983e-06 ; 0.330638 -1.706983e-06 0.000000e+00 3.484370e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 229 + O_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.758730e-06 ; 0.331462 -1.758730e-06 0.000000e+00 4.364012e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 230 + O_Lyso_24 O_Lyso_27 1 0.000000e+00 3.259790e-06 ; 0.348952 -3.259790e-06 0.000000e+00 2.539110e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 232 O_Lyso_24 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 236 O_Lyso_24 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 244 O_Lyso_24 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 248 @@ -21203,7 +22757,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_24 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 274 O_Lyso_24 O_Lyso_34 1 4.687891e-03 3.246945e-05 ; 0.436599 1.692077e-01 3.738465e-02 1.524250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 281 O_Lyso_24 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 290 - O_Lyso_24 O_Lyso_36 1 0.000000e+00 3.485206e-06 ; 0.350902 -3.485206e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 296 + O_Lyso_24 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 296 O_Lyso_24 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 303 O_Lyso_24 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 309 O_Lyso_24 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 317 @@ -21381,25 +22935,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.170719e-05 ; 0.388184 -1.170719e-05 8.498769e-01 3.031767e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 220 N_Lyso_25 OG1_Lyso_26 1 1.071732e-03 2.945591e-06 ; 0.374267 9.748556e-02 2.179905e-01 3.340054e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 206 221 N_Lyso_25 CG2_Lyso_26 1 1.645676e-03 9.421157e-06 ; 0.422954 7.186618e-02 3.493409e-01 8.763262e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 222 + N_Lyso_25 C_Lyso_26 1 0.000000e+00 8.731393e-07 ; 0.312673 -8.731393e-07 0.000000e+00 4.348379e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 223 + N_Lyso_25 O_Lyso_26 1 0.000000e+00 2.472975e-07 ; 0.281472 -2.472975e-07 0.000000e+00 2.041655e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 224 + N_Lyso_25 N_Lyso_27 1 0.000000e+00 1.010855e-06 ; 0.316512 -1.010855e-06 0.000000e+00 3.969035e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 225 + N_Lyso_25 CA_Lyso_27 1 0.000000e+00 7.650167e-06 ; 0.374662 -7.650167e-06 0.000000e+00 1.537540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 226 + N_Lyso_25 CB_Lyso_27 1 0.000000e+00 7.798871e-06 ; 0.375263 -7.798871e-06 0.000000e+00 1.748257e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 227 + N_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.098460e-06 ; 0.355674 -4.098460e-06 0.000000e+00 3.055627e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 206 228 + N_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.778440e-06 ; 0.344337 -2.778440e-06 0.000000e+00 1.568260e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 229 N_Lyso_25 CG_Lyso_32 1 5.920080e-03 5.764543e-05 ; 0.462104 1.519953e-01 2.684418e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 262 N_Lyso_25 CD1_Lyso_32 1 5.112527e-03 2.172732e-05 ; 0.402465 3.007497e-01 4.698790e-01 5.390500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 263 N_Lyso_25 CD2_Lyso_32 1 5.112527e-03 2.172732e-05 ; 0.402465 3.007497e-01 4.698790e-01 5.390500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 264 - N_Lyso_25 CA_Lyso_33 1 0.000000e+00 1.261443e-05 ; 0.390606 -1.261443e-05 1.855000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 268 - N_Lyso_25 CB_Lyso_33 1 0.000000e+00 5.091858e-06 ; 0.362165 -5.091858e-06 1.159650e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 206 269 N_Lyso_25 CA_Lyso_34 1 9.421894e-03 9.442993e-05 ; 0.464332 2.350210e-01 1.326459e-01 1.552000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 276 - N_Lyso_25 CB_Lyso_34 1 0.000000e+00 8.011809e-06 ; 0.376107 -8.011809e-06 9.880550e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 277 N_Lyso_25 CG2_Lyso_34 1 2.739821e-03 1.835137e-05 ; 0.434168 1.022624e-01 1.030940e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 279 N_Lyso_25 C_Lyso_34 1 3.791066e-03 1.337288e-05 ; 0.390161 2.686815e-01 2.535089e-01 2.498500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 280 N_Lyso_25 O_Lyso_34 1 7.061692e-04 3.706571e-07 ; 0.284017 3.363452e-01 9.320885e-01 2.497750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 281 - N_Lyso_25 N_Lyso_35 1 0.000000e+00 1.731474e-06 ; 0.331030 -1.731474e-06 2.395000e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 282 N_Lyso_25 CA_Lyso_35 1 8.928834e-03 8.409868e-05 ; 0.459550 2.369956e-01 1.377829e-01 8.750000e-08 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 283 - N_Lyso_25 N_Lyso_36 1 0.000000e+00 1.494015e-06 ; 0.326986 -1.494015e-06 1.413000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 291 - N_Lyso_25 CA_Lyso_36 1 0.000000e+00 8.801763e-06 ; 0.379065 -8.801763e-06 4.994250e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 292 - N_Lyso_25 C_Lyso_36 1 0.000000e+00 1.752129e-06 ; 0.331358 -1.752129e-06 4.999975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 295 - N_Lyso_25 O_Lyso_36 1 0.000000e+00 4.950415e-07 ; 0.298231 -4.950415e-07 1.172772e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 296 - N_Lyso_25 CA_Lyso_37 1 0.000000e+00 8.800686e-06 ; 0.379062 -8.800686e-06 4.998900e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 298 - N_Lyso_25 CB_Lyso_37 1 0.000000e+00 3.755611e-06 ; 0.353094 -3.755611e-06 5.001225e-04 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 206 299 - N_Lyso_25 CB_Lyso_42 1 0.000000e+00 4.543088e-06 ; 0.358740 -4.543088e-06 1.967250e-05 3.935000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 333 CA_Lyso_25 CE1_Lyso_25 1 0.000000e+00 1.118875e-05 ; 0.386722 -1.118875e-05 9.999983e-01 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 212 CA_Lyso_25 CE2_Lyso_25 1 0.000000e+00 1.118875e-05 ; 0.386722 -1.118875e-05 9.999983e-01 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 213 CA_Lyso_25 CZ_Lyso_25 1 0.000000e+00 1.389413e-05 ; 0.393764 -1.389413e-05 9.999985e-01 9.995381e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 214 @@ -21408,12 +22958,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.461285e-05 ; 0.395422 -1.461285e-05 8.856348e-01 7.233608e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 222 CA_Lyso_25 C_Lyso_26 1 0.000000e+00 2.250814e-05 ; 0.409916 -2.250814e-05 9.999971e-01 9.999976e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 223 CA_Lyso_25 O_Lyso_26 1 0.000000e+00 7.900008e-06 ; 0.375666 -7.900008e-06 9.953438e-01 7.815531e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 224 + CA_Lyso_25 N_Lyso_27 1 0.000000e+00 8.376900e-06 ; 0.377506 -8.376900e-06 0.000000e+00 4.870514e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 225 + CA_Lyso_25 CA_Lyso_27 1 0.000000e+00 6.459693e-05 ; 0.447560 -6.459693e-05 0.000000e+00 4.801690e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 226 + CA_Lyso_25 CB_Lyso_27 1 0.000000e+00 5.692600e-05 ; 0.442870 -5.692600e-05 0.000000e+00 2.068405e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 227 + CA_Lyso_25 CG1_Lyso_27 1 0.000000e+00 2.924159e-05 ; 0.418954 -2.924159e-05 0.000000e+00 1.764953e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 228 + CA_Lyso_25 CG2_Lyso_27 1 0.000000e+00 1.846656e-05 ; 0.403211 -1.846656e-05 0.000000e+00 8.450613e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 229 + CA_Lyso_25 CD_Lyso_27 1 0.000000e+00 1.659176e-05 ; 0.399630 -1.659176e-05 0.000000e+00 6.209059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 230 + CA_Lyso_25 C_Lyso_27 1 0.000000e+00 6.739924e-06 ; 0.370727 -6.739924e-06 0.000000e+00 2.686254e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 231 + CA_Lyso_25 O_Lyso_27 1 0.000000e+00 2.523887e-06 ; 0.341591 -2.523887e-06 0.000000e+00 3.028165e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 232 + CA_Lyso_25 N_Lyso_28 1 0.000000e+00 3.378277e-06 ; 0.349992 -3.378277e-06 0.000000e+00 1.031856e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 233 + CA_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.502993e-05 ; 0.396351 -1.502993e-05 0.000000e+00 1.140024e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 234 + CA_Lyso_25 CB_Lyso_29 1 0.000000e+00 6.571155e-05 ; 0.448198 -6.571155e-05 0.000000e+00 1.463467e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 239 + CA_Lyso_25 CG1_Lyso_29 1 0.000000e+00 3.432524e-05 ; 0.424588 -3.432524e-05 0.000000e+00 2.415162e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 240 + CA_Lyso_25 CD_Lyso_29 1 0.000000e+00 2.690000e-05 ; 0.416050 -2.690000e-05 0.000000e+00 3.444477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 242 CA_Lyso_25 CA_Lyso_32 1 3.657134e-02 1.008064e-03 ; 0.549614 3.316909e-01 8.522387e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 260 - CA_Lyso_25 CB_Lyso_32 1 0.000000e+00 3.192906e-05 ; 0.422035 -3.192906e-05 1.407090e-03 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 261 CA_Lyso_25 CG_Lyso_32 1 3.158696e-02 8.711643e-04 ; 0.549666 2.863225e-01 3.559743e-01 2.979325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 262 CA_Lyso_25 CD1_Lyso_32 1 1.423367e-02 1.541601e-04 ; 0.470373 3.285502e-01 8.022586e-01 5.271075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 263 CA_Lyso_25 CD2_Lyso_32 1 1.423367e-02 1.541601e-04 ; 0.470373 3.285502e-01 8.022586e-01 5.271075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 264 - CA_Lyso_25 C_Lyso_32 1 0.000000e+00 1.537343e-05 ; 0.397098 -1.537343e-05 4.500175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 265 CA_Lyso_25 N_Lyso_33 1 1.264504e-02 1.221190e-04 ; 0.461470 3.273386e-01 7.837700e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 267 CA_Lyso_25 CA_Lyso_33 1 2.206404e-02 3.579863e-04 ; 0.503149 3.399725e-01 9.994716e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 268 CA_Lyso_25 CB_Lyso_33 1 1.074744e-02 8.493328e-05 ; 0.446302 3.399950e-01 9.999034e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 269 @@ -21428,12 +22989,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_25 C_Lyso_34 1 1.284576e-02 1.304322e-04 ; 0.465340 3.162825e-01 6.335679e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 280 CA_Lyso_25 O_Lyso_34 1 3.145664e-03 7.301097e-06 ; 0.363870 3.388258e-01 9.776595e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 281 CA_Lyso_25 CA_Lyso_35 1 2.989098e-02 9.235602e-04 ; 0.560171 2.418550e-01 1.512883e-01 2.925000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 283 - CA_Lyso_25 CA_Lyso_36 1 0.000000e+00 7.661528e-05 ; 0.453969 -7.661528e-05 4.778350e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 292 - CA_Lyso_25 C_Lyso_36 1 0.000000e+00 1.556512e-05 ; 0.397508 -1.556512e-05 4.087875e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 295 - CA_Lyso_25 O_Lyso_36 1 0.000000e+00 4.167274e-06 ; 0.356168 -4.167274e-06 1.409947e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 296 - CA_Lyso_25 CA_Lyso_37 1 0.000000e+00 7.433425e-05 ; 0.452827 -7.433425e-05 5.999900e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 298 - CA_Lyso_25 CB_Lyso_37 1 0.000000e+00 3.250427e-05 ; 0.422664 -3.250427e-05 4.998475e-04 2.172500e-06 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 207 299 - CA_Lyso_25 CA_Lyso_39 1 0.000000e+00 1.108796e-04 ; 0.468171 -1.108796e-04 1.563750e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 311 CA_Lyso_25 CD1_Lyso_39 1 7.522364e-03 1.479753e-04 ; 0.519564 9.560035e-02 9.068990e-03 4.934500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 314 CA_Lyso_25 CD2_Lyso_39 1 7.522364e-03 1.479753e-04 ; 0.519564 9.560035e-02 9.068990e-03 4.934500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 315 CA_Lyso_25 CA_Lyso_42 1 3.852829e-02 1.165001e-03 ; 0.558159 3.185469e-01 6.617855e-01 9.980750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 332 @@ -21441,12 +22996,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_25 CZ_Lyso_25 1 0.000000e+00 6.908716e-06 ; 0.371492 -6.908716e-06 9.999894e-01 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 214 CB_Lyso_25 CA_Lyso_26 1 0.000000e+00 3.984281e-05 ; 0.429895 -3.984281e-05 9.999968e-01 9.999953e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 219 CB_Lyso_25 CB_Lyso_26 1 0.000000e+00 5.032012e-05 ; 0.438341 -5.032012e-05 9.814233e-01 8.800088e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 220 - CB_Lyso_25 OG1_Lyso_26 1 0.000000e+00 4.564377e-06 ; 0.358879 -4.564377e-06 2.652500e-06 5.019671e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 208 221 + CB_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.885101e-06 ; 0.333384 -1.885101e-06 2.652500e-06 5.019671e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 208 221 CB_Lyso_25 CG2_Lyso_26 1 0.000000e+00 7.464166e-06 ; 0.373894 -7.464166e-06 5.179507e-03 1.189228e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 222 CB_Lyso_25 C_Lyso_26 1 0.000000e+00 3.539877e-05 ; 0.425679 -3.539877e-05 2.662453e-01 6.924776e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 223 CB_Lyso_25 O_Lyso_26 1 0.000000e+00 2.626402e-05 ; 0.415222 -2.626402e-05 2.661289e-02 3.241948e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 224 - CB_Lyso_25 CA_Lyso_32 1 0.000000e+00 4.193364e-05 ; 0.431731 -4.193364e-05 1.797975e-04 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 260 - CB_Lyso_25 CG_Lyso_32 1 0.000000e+00 3.783412e-05 ; 0.428046 -3.783412e-05 4.177575e-04 4.780050e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 262 + CB_Lyso_25 N_Lyso_27 1 0.000000e+00 3.350279e-06 ; 0.349749 -3.350279e-06 0.000000e+00 1.160187e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 225 + CB_Lyso_25 CA_Lyso_27 1 0.000000e+00 2.757751e-05 ; 0.416914 -2.757751e-05 0.000000e+00 1.580879e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 226 + CB_Lyso_25 CB_Lyso_27 1 0.000000e+00 2.995437e-05 ; 0.419796 -2.995437e-05 0.000000e+00 1.210123e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 227 + CB_Lyso_25 CG1_Lyso_27 1 0.000000e+00 2.175695e-05 ; 0.408758 -2.175695e-05 0.000000e+00 1.082112e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 228 + CB_Lyso_25 CG2_Lyso_27 1 0.000000e+00 1.483073e-05 ; 0.395910 -1.483073e-05 0.000000e+00 5.886810e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 229 + CB_Lyso_25 CD_Lyso_27 1 0.000000e+00 1.183250e-05 ; 0.388529 -1.183250e-05 0.000000e+00 6.249856e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 230 + CB_Lyso_25 C_Lyso_27 1 0.000000e+00 3.840421e-06 ; 0.353751 -3.840421e-06 0.000000e+00 2.894270e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 231 + CB_Lyso_25 O_Lyso_27 1 0.000000e+00 4.105178e-06 ; 0.355722 -4.105178e-06 0.000000e+00 3.600958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 232 + CB_Lyso_25 N_Lyso_28 1 0.000000e+00 2.618278e-06 ; 0.342637 -2.618278e-06 0.000000e+00 1.006905e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 233 + CB_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.578060e-05 ; 0.397964 -1.578060e-05 0.000000e+00 1.435603e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 234 + CB_Lyso_25 C_Lyso_28 1 0.000000e+00 7.180783e-06 ; 0.372690 -7.180783e-06 0.000000e+00 3.455475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 235 + CB_Lyso_25 O_Lyso_28 1 0.000000e+00 2.181951e-06 ; 0.337471 -2.181951e-06 0.000000e+00 2.471995e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 236 + CB_Lyso_25 CB_Lyso_29 1 0.000000e+00 3.374877e-05 ; 0.423989 -3.374877e-05 0.000000e+00 2.145162e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 239 + CB_Lyso_25 CG1_Lyso_29 1 0.000000e+00 1.741474e-05 ; 0.401245 -1.741474e-05 0.000000e+00 3.328610e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 240 + CB_Lyso_25 CG2_Lyso_29 1 0.000000e+00 1.201797e-05 ; 0.389033 -1.201797e-05 0.000000e+00 1.912057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 241 + CB_Lyso_25 CD_Lyso_29 1 0.000000e+00 1.354910e-05 ; 0.392940 -1.354910e-05 0.000000e+00 4.561990e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 242 CB_Lyso_25 CD1_Lyso_32 1 5.606480e-03 7.417910e-05 ; 0.486331 1.059349e-01 1.106431e-02 6.665850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 263 CB_Lyso_25 CD2_Lyso_32 1 5.606480e-03 7.417910e-05 ; 0.486331 1.059349e-01 1.106431e-02 6.665850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 264 CB_Lyso_25 N_Lyso_33 1 5.639225e-03 4.278263e-05 ; 0.443276 1.858281e-01 5.147425e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 267 @@ -21464,38 +23033,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_25 C_Lyso_34 1 8.887269e-03 6.605224e-05 ; 0.441760 2.989435e-01 4.538289e-01 2.497500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 280 CB_Lyso_25 O_Lyso_34 1 2.467743e-03 4.589156e-06 ; 0.350676 3.317470e-01 8.531581e-01 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 281 CB_Lyso_25 CA_Lyso_35 1 1.091519e-02 2.614679e-04 ; 0.536905 1.139160e-01 1.290096e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 283 - CB_Lyso_25 CA_Lyso_36 1 0.000000e+00 3.696981e-05 ; 0.427222 -3.696981e-05 4.990200e-04 2.513250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 292 - CB_Lyso_25 C_Lyso_36 1 0.000000e+00 7.089643e-06 ; 0.372293 -7.089643e-06 6.601400e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 295 CB_Lyso_25 O_Lyso_36 1 2.311430e-03 8.363384e-06 ; 0.391817 1.597053e-01 3.113739e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 296 - CB_Lyso_25 CB_Lyso_37 1 0.000000e+00 1.577295e-05 ; 0.397948 -1.577295e-05 5.001125e-04 2.641000e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 208 299 - CB_Lyso_25 CA_Lyso_38 1 0.000000e+00 4.848549e-05 ; 0.436986 -4.848549e-05 4.673250e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 305 CB_Lyso_25 O_Lyso_38 1 2.216818e-03 1.212333e-05 ; 0.419742 1.013393e-01 1.012790e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 309 CB_Lyso_25 CA_Lyso_39 1 2.246799e-02 4.415355e-04 ; 0.519478 2.858267e-01 3.525943e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 311 - CB_Lyso_25 CB_Lyso_39 1 0.000000e+00 1.891951e-05 ; 0.404026 -1.891951e-05 3.296550e-04 5.277500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 312 CB_Lyso_25 CG_Lyso_39 1 1.269178e-02 2.703546e-04 ; 0.526504 1.489538e-01 2.531815e-02 3.100000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 313 CB_Lyso_25 CD1_Lyso_39 1 4.101231e-03 3.306113e-05 ; 0.447783 1.271894e-01 1.665511e-02 3.192500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 314 CB_Lyso_25 CD2_Lyso_39 1 4.101231e-03 3.306113e-05 ; 0.447783 1.271894e-01 1.665511e-02 3.192500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 315 - CB_Lyso_25 N_Lyso_42 1 0.000000e+00 3.969791e-06 ; 0.354729 -3.969791e-06 8.543025e-04 2.025000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 331 CB_Lyso_25 CA_Lyso_42 1 9.965577e-03 7.302406e-05 ; 0.440718 3.400000e-01 1.000000e+00 5.042500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 332 CB_Lyso_25 CB_Lyso_42 1 1.401585e-03 1.444443e-06 ; 0.317819 3.399998e-01 9.999958e-01 9.998000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 333 - CB_Lyso_25 C_Lyso_42 1 0.000000e+00 7.285033e-06 ; 0.373138 -7.285033e-06 5.394925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 334 CG_Lyso_25 OH_Lyso_25 1 0.000000e+00 1.325634e-06 ; 0.323744 -1.325634e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 209 215 CG_Lyso_25 O_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.392112e-01 6.949775e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 217 CG_Lyso_25 N_Lyso_26 1 0.000000e+00 2.954538e-05 ; 0.419315 -2.954538e-05 8.682906e-01 8.029264e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 218 CG_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 9.119502e-03 4.433667e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 219 - CG_Lyso_25 CA_Lyso_33 1 0.000000e+00 2.318384e-05 ; 0.410928 -2.318384e-05 8.972500e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 268 + CG_Lyso_25 CB_Lyso_26 1 0.000000e+00 9.690945e-06 ; 0.382118 -9.690945e-06 0.000000e+00 1.037592e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 220 + CG_Lyso_25 OG1_Lyso_26 1 0.000000e+00 5.400485e-07 ; 0.300402 -5.400485e-07 0.000000e+00 1.366151e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 209 221 + CG_Lyso_25 CG2_Lyso_26 1 0.000000e+00 2.688019e-06 ; 0.343389 -2.688019e-06 0.000000e+00 2.395450e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 222 + CG_Lyso_25 C_Lyso_26 1 0.000000e+00 2.055618e-06 ; 0.335798 -2.055618e-06 0.000000e+00 1.408492e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 223 + CG_Lyso_25 O_Lyso_26 1 0.000000e+00 8.374830e-07 ; 0.311588 -8.374830e-07 0.000000e+00 1.365007e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 224 + CG_Lyso_25 N_Lyso_27 1 0.000000e+00 1.777907e-06 ; 0.331761 -1.777907e-06 0.000000e+00 4.643620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 225 + CG_Lyso_25 CA_Lyso_27 1 0.000000e+00 5.810287e-06 ; 0.366170 -5.810287e-06 0.000000e+00 1.727305e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 226 + CG_Lyso_25 CB_Lyso_27 1 0.000000e+00 6.398509e-06 ; 0.369125 -6.398509e-06 0.000000e+00 1.998119e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 227 + CG_Lyso_25 CG1_Lyso_27 1 0.000000e+00 3.935090e-06 ; 0.354470 -3.935090e-06 0.000000e+00 2.981681e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 228 + CG_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.529725e-06 ; 0.341656 -2.529725e-06 0.000000e+00 1.666485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 229 + CG_Lyso_25 CD_Lyso_27 1 0.000000e+00 2.645198e-06 ; 0.342929 -2.645198e-06 0.000000e+00 1.740074e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 230 + CG_Lyso_25 O_Lyso_27 1 0.000000e+00 9.821175e-07 ; 0.315753 -9.821175e-07 0.000000e+00 4.918227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 232 + CG_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.964435e-06 ; 0.371741 -6.964435e-06 0.000000e+00 2.763475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 234 + CG_Lyso_25 CD_Lyso_29 1 0.000000e+00 4.871109e-06 ; 0.360830 -4.871109e-06 0.000000e+00 1.761167e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 242 CG_Lyso_25 CB_Lyso_33 1 6.091051e-03 6.155395e-05 ; 0.464973 1.506845e-01 2.617554e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 269 CG_Lyso_25 CD1_Lyso_33 1 4.354799e-03 3.776572e-05 ; 0.453268 1.255389e-01 1.613447e-02 2.737000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 271 CG_Lyso_25 CD2_Lyso_33 1 4.354799e-03 3.776572e-05 ; 0.453268 1.255389e-01 1.613447e-02 2.737000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 272 - CG_Lyso_25 N_Lyso_34 1 0.000000e+00 2.554565e-06 ; 0.341935 -2.554565e-06 1.538750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 275 CG_Lyso_25 CB_Lyso_34 1 4.691145e-03 6.929431e-05 ; 0.495340 7.939627e-02 6.639600e-03 1.280050e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 277 CG_Lyso_25 CG2_Lyso_34 1 7.165348e-03 4.404492e-05 ; 0.427999 2.914196e-01 3.926586e-01 3.570450e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 279 - CG_Lyso_25 C_Lyso_34 1 0.000000e+00 3.557677e-06 ; 0.351504 -3.557677e-06 1.287975e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 280 CG_Lyso_25 O_Lyso_34 1 2.321923e-03 6.898587e-06 ; 0.379157 1.953779e-01 6.185817e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 281 - CG_Lyso_25 C_Lyso_36 1 0.000000e+00 5.480398e-06 ; 0.364391 -5.480398e-06 1.017500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 295 CG_Lyso_25 O_Lyso_36 1 2.530049e-03 8.810964e-06 ; 0.389328 1.816246e-01 4.747457e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 296 CG_Lyso_25 CA_Lyso_37 1 3.984033e-03 4.673367e-05 ; 0.476670 8.490943e-02 7.382700e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 298 - CG_Lyso_25 CB_Lyso_37 1 0.000000e+00 6.472277e-06 ; 0.369478 -6.472277e-06 4.993675e-04 2.499500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 209 299 CG_Lyso_25 CA_Lyso_38 1 5.960484e-03 9.050943e-05 ; 0.497625 9.813167e-02 9.521670e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 305 CG_Lyso_25 C_Lyso_38 1 4.790803e-03 2.933198e-05 ; 0.427716 1.956209e-01 6.214807e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 308 CG_Lyso_25 O_Lyso_38 1 2.605165e-03 8.989540e-06 ; 0.388732 1.887439e-01 5.444489e-02 2.175000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 309 @@ -21508,22 +23079,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_25 CA_Lyso_42 1 1.267532e-02 1.196598e-04 ; 0.459725 3.356676e-01 9.200138e-01 5.001250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 332 CG_Lyso_25 CB_Lyso_42 1 1.656608e-03 2.017905e-06 ; 0.326799 3.400000e-01 1.000000e+00 7.560500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 333 CD1_Lyso_25 C_Lyso_25 1 0.000000e+00 3.660587e-05 ; 0.426870 -3.660587e-05 9.999254e-01 8.926438e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 216 - CD1_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.391999e-01 3.487473e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 218 - CD1_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.218205e-04 ; 0.496021 -2.218205e-04 1.883671e-02 2.725113e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 219 - CD1_Lyso_25 CB_Lyso_33 1 0.000000e+00 1.065632e-05 ; 0.385154 -1.065632e-05 1.658250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 269 - CD1_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.194689e-05 ; 0.409054 -2.194689e-05 1.668000e-05 2.067100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 270 - CD1_Lyso_25 N_Lyso_34 1 0.000000e+00 1.923539e-06 ; 0.333945 -1.923539e-06 2.377000e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 275 + CD1_Lyso_25 O_Lyso_25 1 0.000000e+00 3.569941e-06 ; 0.351605 -3.569941e-06 0.000000e+00 2.592188e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 217 + CD1_Lyso_25 N_Lyso_26 1 0.000000e+00 4.622443e-06 ; 0.359258 -4.622443e-06 0.000000e+00 3.511931e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 218 + CD1_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.502243e-05 ; 0.396334 -1.502243e-05 0.000000e+00 2.749208e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 219 + CD1_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.082418e-05 ; 0.385656 -1.082418e-05 0.000000e+00 9.375035e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 220 + CD1_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.304812e-06 ; 0.323317 -1.304812e-06 0.000000e+00 2.692416e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 210 221 + CD1_Lyso_25 CG2_Lyso_26 1 0.000000e+00 4.770623e-06 ; 0.360203 -4.770623e-06 0.000000e+00 2.851814e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 222 + CD1_Lyso_25 C_Lyso_26 1 0.000000e+00 2.410378e-06 ; 0.340283 -2.410378e-06 0.000000e+00 1.202599e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 223 + CD1_Lyso_25 O_Lyso_26 1 0.000000e+00 2.217592e-06 ; 0.337927 -2.217592e-06 0.000000e+00 1.311663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 224 + CD1_Lyso_25 N_Lyso_27 1 0.000000e+00 8.003134e-07 ; 0.310412 -8.003134e-07 0.000000e+00 1.402500e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 225 + CD1_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.203914e-06 ; 0.380479 -9.203914e-06 0.000000e+00 5.000779e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 226 + CD1_Lyso_25 CB_Lyso_27 1 0.000000e+00 9.721107e-06 ; 0.382217 -9.721107e-06 0.000000e+00 3.233201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 227 + CD1_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.164828e-06 ; 0.372621 -7.164828e-06 0.000000e+00 3.207032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 228 + CD1_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.393504e-06 ; 0.369101 -6.393504e-06 0.000000e+00 2.075282e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 229 + CD1_Lyso_25 CD_Lyso_27 1 0.000000e+00 5.834429e-06 ; 0.366297 -5.834429e-06 0.000000e+00 2.601604e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 230 + CD1_Lyso_25 C_Lyso_27 1 0.000000e+00 2.798268e-06 ; 0.344541 -2.798268e-06 0.000000e+00 2.382247e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 231 + CD1_Lyso_25 O_Lyso_27 1 0.000000e+00 9.762008e-07 ; 0.315594 -9.762008e-07 0.000000e+00 4.693307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 232 + CD1_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.894824e-06 ; 0.371430 -6.894824e-06 0.000000e+00 2.571750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 234 + CD1_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.201817e-06 ; 0.362810 -5.201817e-06 0.000000e+00 2.783712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 242 CD1_Lyso_25 CA_Lyso_34 1 9.977442e-03 1.338954e-04 ; 0.487481 1.858715e-01 5.151718e-02 4.080250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 276 CD1_Lyso_25 CB_Lyso_34 1 1.279507e-02 1.622146e-04 ; 0.482882 2.523104e-01 1.850036e-01 2.905250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 277 CD1_Lyso_25 OG1_Lyso_34 1 3.797361e-04 4.784384e-07 ; 0.328643 7.534902e-02 6.142132e-03 8.382500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 210 278 CD1_Lyso_25 CG2_Lyso_34 1 3.791955e-03 1.114031e-05 ; 0.378448 3.226778e-01 7.165377e-01 3.479650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 279 CD1_Lyso_25 C_Lyso_34 1 3.487501e-03 2.093636e-05 ; 0.426316 1.452337e-01 2.356913e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 280 CD1_Lyso_25 O_Lyso_34 1 1.922397e-03 3.779314e-06 ; 0.353939 2.444630e-01 1.590744e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 281 - CD1_Lyso_25 C_Lyso_35 1 0.000000e+00 3.039823e-06 ; 0.346926 -3.039823e-06 4.744025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 289 CD1_Lyso_25 CA_Lyso_36 1 1.334741e-02 1.855967e-04 ; 0.490376 2.399739e-01 1.459099e-01 3.650000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 292 CD1_Lyso_25 C_Lyso_36 1 6.135221e-03 3.073528e-05 ; 0.413651 3.061704e-01 5.215392e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 295 CD1_Lyso_25 O_Lyso_36 1 1.084941e-03 8.726047e-07 ; 0.304955 3.372366e-01 9.482145e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 296 - CD1_Lyso_25 N_Lyso_37 1 0.000000e+00 1.644409e-06 ; 0.329610 -1.644409e-06 7.978350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 297 CD1_Lyso_25 CA_Lyso_37 1 1.008465e-02 7.577600e-05 ; 0.442566 3.355292e-01 9.175666e-01 2.523000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 298 CD1_Lyso_25 C_Lyso_37 1 6.012237e-03 2.798594e-05 ; 0.408618 3.229031e-01 7.196507e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 302 CD1_Lyso_25 O_Lyso_37 1 2.696022e-03 6.634394e-06 ; 0.367434 2.738960e-01 2.802660e-01 1.000000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 303 @@ -21538,27 +23120,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_25 CD1_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 314 CD1_Lyso_25 CD2_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 315 CD1_Lyso_25 C_Lyso_39 1 2.612595e-03 1.709108e-05 ; 0.432464 9.984231e-02 9.840312e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 316 - CD1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.338788e-06 ; 0.324011 -1.338788e-06 2.511500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 317 CD1_Lyso_25 N_Lyso_42 1 2.888001e-03 1.470276e-05 ; 0.414763 1.418195e-01 2.207043e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 331 CD1_Lyso_25 CA_Lyso_42 1 1.001423e-02 7.441819e-05 ; 0.441750 3.368963e-01 9.420259e-01 7.495000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 332 CD1_Lyso_25 CB_Lyso_42 1 1.427334e-03 1.498077e-06 ; 0.318788 3.399828e-01 9.996682e-01 7.502750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 333 CD2_Lyso_25 C_Lyso_25 1 0.000000e+00 3.660587e-05 ; 0.426870 -3.660587e-05 9.999254e-01 8.926438e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 216 - CD2_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.391999e-01 3.487473e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 218 - CD2_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.218205e-04 ; 0.496021 -2.218205e-04 1.883671e-02 2.725113e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 219 - CD2_Lyso_25 CB_Lyso_33 1 0.000000e+00 1.065632e-05 ; 0.385154 -1.065632e-05 1.658250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 269 - CD2_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.194689e-05 ; 0.409054 -2.194689e-05 1.668000e-05 2.067100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 270 - CD2_Lyso_25 N_Lyso_34 1 0.000000e+00 1.923539e-06 ; 0.333945 -1.923539e-06 2.377000e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 275 + CD2_Lyso_25 O_Lyso_25 1 0.000000e+00 3.569941e-06 ; 0.351605 -3.569941e-06 0.000000e+00 2.592188e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 217 + CD2_Lyso_25 N_Lyso_26 1 0.000000e+00 4.622443e-06 ; 0.359258 -4.622443e-06 0.000000e+00 3.511931e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 218 + CD2_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.502243e-05 ; 0.396334 -1.502243e-05 0.000000e+00 2.749208e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 219 + CD2_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.082418e-05 ; 0.385656 -1.082418e-05 0.000000e+00 9.375035e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 220 + CD2_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.304812e-06 ; 0.323317 -1.304812e-06 0.000000e+00 2.692416e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 211 221 + CD2_Lyso_25 CG2_Lyso_26 1 0.000000e+00 4.770623e-06 ; 0.360203 -4.770623e-06 0.000000e+00 2.851814e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 222 + CD2_Lyso_25 C_Lyso_26 1 0.000000e+00 2.410378e-06 ; 0.340283 -2.410378e-06 0.000000e+00 1.202599e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 223 + CD2_Lyso_25 O_Lyso_26 1 0.000000e+00 2.217592e-06 ; 0.337927 -2.217592e-06 0.000000e+00 1.311663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 224 + CD2_Lyso_25 N_Lyso_27 1 0.000000e+00 8.003134e-07 ; 0.310412 -8.003134e-07 0.000000e+00 1.402500e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 225 + CD2_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.203914e-06 ; 0.380479 -9.203914e-06 0.000000e+00 5.000779e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 226 + CD2_Lyso_25 CB_Lyso_27 1 0.000000e+00 9.721107e-06 ; 0.382217 -9.721107e-06 0.000000e+00 3.233201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 227 + CD2_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.164828e-06 ; 0.372621 -7.164828e-06 0.000000e+00 3.207032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 228 + CD2_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.393504e-06 ; 0.369101 -6.393504e-06 0.000000e+00 2.075282e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 229 + CD2_Lyso_25 CD_Lyso_27 1 0.000000e+00 5.834429e-06 ; 0.366297 -5.834429e-06 0.000000e+00 2.601604e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 230 + CD2_Lyso_25 C_Lyso_27 1 0.000000e+00 2.798268e-06 ; 0.344541 -2.798268e-06 0.000000e+00 2.382247e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 231 + CD2_Lyso_25 O_Lyso_27 1 0.000000e+00 9.762008e-07 ; 0.315594 -9.762008e-07 0.000000e+00 4.693307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 232 + CD2_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.894824e-06 ; 0.371430 -6.894824e-06 0.000000e+00 2.571750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 234 + CD2_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.201817e-06 ; 0.362810 -5.201817e-06 0.000000e+00 2.783712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 242 CD2_Lyso_25 CA_Lyso_34 1 9.977442e-03 1.338954e-04 ; 0.487481 1.858715e-01 5.151718e-02 4.080250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 276 CD2_Lyso_25 CB_Lyso_34 1 1.279507e-02 1.622146e-04 ; 0.482882 2.523104e-01 1.850036e-01 2.905250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 277 CD2_Lyso_25 OG1_Lyso_34 1 3.797361e-04 4.784384e-07 ; 0.328643 7.534902e-02 6.142132e-03 8.382500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 211 278 CD2_Lyso_25 CG2_Lyso_34 1 3.791955e-03 1.114031e-05 ; 0.378448 3.226778e-01 7.165377e-01 3.479650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 279 CD2_Lyso_25 C_Lyso_34 1 3.487501e-03 2.093636e-05 ; 0.426316 1.452337e-01 2.356913e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 280 CD2_Lyso_25 O_Lyso_34 1 1.922397e-03 3.779314e-06 ; 0.353939 2.444630e-01 1.590744e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 281 - CD2_Lyso_25 C_Lyso_35 1 0.000000e+00 3.039823e-06 ; 0.346926 -3.039823e-06 4.744025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 289 CD2_Lyso_25 CA_Lyso_36 1 1.334741e-02 1.855967e-04 ; 0.490376 2.399739e-01 1.459099e-01 3.650000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 292 CD2_Lyso_25 C_Lyso_36 1 6.135221e-03 3.073528e-05 ; 0.413651 3.061704e-01 5.215392e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 295 CD2_Lyso_25 O_Lyso_36 1 1.084941e-03 8.726047e-07 ; 0.304955 3.372366e-01 9.482145e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 296 - CD2_Lyso_25 N_Lyso_37 1 0.000000e+00 1.644409e-06 ; 0.329610 -1.644409e-06 7.978350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 297 CD2_Lyso_25 CA_Lyso_37 1 1.008465e-02 7.577600e-05 ; 0.442566 3.355292e-01 9.175666e-01 2.523000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 298 CD2_Lyso_25 C_Lyso_37 1 6.012237e-03 2.798594e-05 ; 0.408618 3.229031e-01 7.196507e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 302 CD2_Lyso_25 O_Lyso_37 1 2.696022e-03 6.634394e-06 ; 0.367434 2.738960e-01 2.802660e-01 1.000000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 303 @@ -21573,22 +23165,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_25 CD1_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 314 CD2_Lyso_25 CD2_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 315 CD2_Lyso_25 C_Lyso_39 1 2.612595e-03 1.709108e-05 ; 0.432464 9.984231e-02 9.840312e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 316 - CD2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.338788e-06 ; 0.324011 -1.338788e-06 2.511500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 317 CD2_Lyso_25 N_Lyso_42 1 2.888001e-03 1.470276e-05 ; 0.414763 1.418195e-01 2.207043e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 331 CD2_Lyso_25 CA_Lyso_42 1 1.001423e-02 7.441819e-05 ; 0.441750 3.368963e-01 9.420259e-01 7.495000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 332 CD2_Lyso_25 CB_Lyso_42 1 1.427334e-03 1.498077e-06 ; 0.318788 3.399828e-01 9.996682e-01 7.502750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 333 - CE1_Lyso_25 CA_Lyso_34 1 0.000000e+00 2.496998e-05 ; 0.413477 -2.496998e-05 3.665000e-06 8.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 276 - CE1_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.427340e-05 ; 0.394649 -1.427340e-05 7.810925e-04 4.094600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 277 - CE1_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.167264e-06 ; 0.320330 -1.167264e-06 1.246442e-03 1.521550e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 212 278 + CE1_Lyso_25 C_Lyso_25 1 0.000000e+00 2.223391e-06 ; 0.338001 -2.223391e-06 0.000000e+00 2.034000e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 216 + CE1_Lyso_25 O_Lyso_25 1 0.000000e+00 6.716372e-07 ; 0.305911 -6.716372e-07 0.000000e+00 6.405438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 217 + CE1_Lyso_25 N_Lyso_26 1 0.000000e+00 1.143376e-06 ; 0.319778 -1.143376e-06 0.000000e+00 8.247967e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 218 + CE1_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.001720e-05 ; 0.383174 -1.001720e-05 0.000000e+00 1.051954e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 219 + CE1_Lyso_25 CB_Lyso_26 1 0.000000e+00 8.631352e-06 ; 0.378448 -8.631352e-06 0.000000e+00 4.019528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 220 + CE1_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.034499e-06 ; 0.317123 -1.034499e-06 0.000000e+00 1.946466e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 212 221 + CE1_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.753600e-06 ; 0.353078 -3.753600e-06 0.000000e+00 1.627351e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 222 + CE1_Lyso_25 C_Lyso_26 1 0.000000e+00 1.828362e-06 ; 0.332536 -1.828362e-06 0.000000e+00 5.298892e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 223 + CE1_Lyso_25 O_Lyso_26 1 0.000000e+00 1.686725e-06 ; 0.330309 -1.686725e-06 0.000000e+00 9.485119e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 224 + CE1_Lyso_25 N_Lyso_27 1 0.000000e+00 1.741194e-06 ; 0.331185 -1.741194e-06 0.000000e+00 3.959945e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 225 + CE1_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.471030e-06 ; 0.381387 -9.471030e-06 0.000000e+00 3.855809e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 226 + CE1_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.092924e-05 ; 0.385966 -1.092924e-05 0.000000e+00 2.320796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 227 + CE1_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.136323e-06 ; 0.372497 -7.136323e-06 0.000000e+00 2.087752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 228 + CE1_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.118100e-06 ; 0.367749 -6.118100e-06 0.000000e+00 1.593852e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 229 + CE1_Lyso_25 CD_Lyso_27 1 0.000000e+00 6.044245e-06 ; 0.367377 -6.044245e-06 0.000000e+00 2.133485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 230 + CE1_Lyso_25 C_Lyso_27 1 0.000000e+00 2.655331e-06 ; 0.343039 -2.655331e-06 0.000000e+00 1.662242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 231 + CE1_Lyso_25 O_Lyso_27 1 0.000000e+00 9.224038e-07 ; 0.314106 -9.224038e-07 0.000000e+00 3.066427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 232 + CE1_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.860672e-06 ; 0.371276 -6.860672e-06 0.000000e+00 2.482608e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 234 + CE1_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.682899e-06 ; 0.370465 -6.682899e-06 0.000000e+00 2.066145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 240 + CE1_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.337532e-06 ; 0.363590 -5.337532e-06 0.000000e+00 3.359055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 242 CE1_Lyso_25 CG2_Lyso_34 1 6.318051e-03 4.202697e-05 ; 0.433668 2.374533e-01 1.390017e-01 3.861175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 279 - CE1_Lyso_25 O_Lyso_34 1 0.000000e+00 1.081303e-06 ; 0.318294 -1.081303e-06 1.925975e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 281 CE1_Lyso_25 CA_Lyso_36 1 1.224046e-02 1.730968e-04 ; 0.491755 2.163947e-01 9.269027e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 292 CE1_Lyso_25 C_Lyso_36 1 4.629882e-03 1.822542e-05 ; 0.397360 2.940372e-01 4.129428e-01 2.286000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 295 CE1_Lyso_25 O_Lyso_36 1 9.396376e-04 6.797932e-07 ; 0.299619 3.247013e-01 7.449873e-01 2.499750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 296 CE1_Lyso_25 N_Lyso_37 1 4.111828e-03 1.983546e-05 ; 0.411056 2.130923e-01 8.698324e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 297 CE1_Lyso_25 CA_Lyso_37 1 4.637901e-03 1.586197e-05 ; 0.388156 3.390205e-01 9.813282e-01 8.768250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 298 CE1_Lyso_25 CB_Lyso_37 1 4.392059e-03 2.712134e-05 ; 0.428325 1.778137e-01 4.411778e-02 1.007175e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 212 299 - CE1_Lyso_25 CG_Lyso_37 1 0.000000e+00 7.704349e-06 ; 0.374882 -7.704349e-06 1.174700e-04 1.743450e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 212 300 CE1_Lyso_25 C_Lyso_37 1 1.925929e-03 2.741134e-06 ; 0.335389 3.382909e-01 9.676479e-01 2.501500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 302 CE1_Lyso_25 O_Lyso_37 1 8.599266e-04 5.679315e-07 ; 0.295102 3.255119e-01 7.566994e-01 5.406000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 303 CE1_Lyso_25 N_Lyso_38 1 2.575828e-03 5.017977e-06 ; 0.353402 3.305560e-01 8.338281e-01 4.011500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 304 @@ -21603,22 +23209,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_25 CD1_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 314 CE1_Lyso_25 CD2_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 315 CE1_Lyso_25 C_Lyso_39 1 5.989153e-03 3.876474e-05 ; 0.431697 2.313310e-01 1.235539e-01 5.225000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 316 - CE1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.060416e-06 ; 0.317777 -1.060416e-06 2.272050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 317 - CE1_Lyso_25 N_Lyso_42 1 0.000000e+00 1.706914e-06 ; 0.330637 -1.706914e-06 6.083500e-04 2.067250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 331 CE1_Lyso_25 CA_Lyso_42 1 1.380602e-02 1.719885e-04 ; 0.481473 2.770625e-01 2.978743e-01 3.147500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 332 CE1_Lyso_25 CB_Lyso_42 1 4.222684e-03 1.329858e-05 ; 0.382857 3.352060e-01 9.118772e-01 7.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 333 - CE2_Lyso_25 CA_Lyso_34 1 0.000000e+00 2.496998e-05 ; 0.413477 -2.496998e-05 3.665000e-06 8.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 276 - CE2_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.427340e-05 ; 0.394649 -1.427340e-05 7.810925e-04 4.094600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 277 - CE2_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.167264e-06 ; 0.320330 -1.167264e-06 1.246442e-03 1.521550e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 213 278 + CE2_Lyso_25 C_Lyso_25 1 0.000000e+00 2.223391e-06 ; 0.338001 -2.223391e-06 0.000000e+00 2.034000e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 216 + CE2_Lyso_25 O_Lyso_25 1 0.000000e+00 6.716372e-07 ; 0.305911 -6.716372e-07 0.000000e+00 6.405438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 217 + CE2_Lyso_25 N_Lyso_26 1 0.000000e+00 1.143376e-06 ; 0.319778 -1.143376e-06 0.000000e+00 8.247967e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 218 + CE2_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.001720e-05 ; 0.383174 -1.001720e-05 0.000000e+00 1.051954e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 219 + CE2_Lyso_25 CB_Lyso_26 1 0.000000e+00 8.631352e-06 ; 0.378448 -8.631352e-06 0.000000e+00 4.019528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 220 + CE2_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.034499e-06 ; 0.317123 -1.034499e-06 0.000000e+00 1.946466e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 213 221 + CE2_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.753600e-06 ; 0.353078 -3.753600e-06 0.000000e+00 1.627351e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 222 + CE2_Lyso_25 C_Lyso_26 1 0.000000e+00 1.828362e-06 ; 0.332536 -1.828362e-06 0.000000e+00 5.298892e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 223 + CE2_Lyso_25 O_Lyso_26 1 0.000000e+00 1.686725e-06 ; 0.330309 -1.686725e-06 0.000000e+00 9.485119e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 224 + CE2_Lyso_25 N_Lyso_27 1 0.000000e+00 1.741194e-06 ; 0.331185 -1.741194e-06 0.000000e+00 3.959945e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 225 + CE2_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.471030e-06 ; 0.381387 -9.471030e-06 0.000000e+00 3.855809e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 226 + CE2_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.092924e-05 ; 0.385966 -1.092924e-05 0.000000e+00 2.320796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 227 + CE2_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.136323e-06 ; 0.372497 -7.136323e-06 0.000000e+00 2.087752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 228 + CE2_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.118100e-06 ; 0.367749 -6.118100e-06 0.000000e+00 1.593852e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 229 + CE2_Lyso_25 CD_Lyso_27 1 0.000000e+00 6.044245e-06 ; 0.367377 -6.044245e-06 0.000000e+00 2.133485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 230 + CE2_Lyso_25 C_Lyso_27 1 0.000000e+00 2.655331e-06 ; 0.343039 -2.655331e-06 0.000000e+00 1.662242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 231 + CE2_Lyso_25 O_Lyso_27 1 0.000000e+00 9.224038e-07 ; 0.314106 -9.224038e-07 0.000000e+00 3.066427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 232 + CE2_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.860672e-06 ; 0.371276 -6.860672e-06 0.000000e+00 2.482608e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 234 + CE2_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.682899e-06 ; 0.370465 -6.682899e-06 0.000000e+00 2.066145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 240 + CE2_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.337532e-06 ; 0.363590 -5.337532e-06 0.000000e+00 3.359055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 242 CE2_Lyso_25 CG2_Lyso_34 1 6.318051e-03 4.202697e-05 ; 0.433668 2.374533e-01 1.390017e-01 3.861175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 279 - CE2_Lyso_25 O_Lyso_34 1 0.000000e+00 1.081303e-06 ; 0.318294 -1.081303e-06 1.925975e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 281 CE2_Lyso_25 CA_Lyso_36 1 1.224046e-02 1.730968e-04 ; 0.491755 2.163947e-01 9.269027e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 292 CE2_Lyso_25 C_Lyso_36 1 4.629882e-03 1.822542e-05 ; 0.397360 2.940372e-01 4.129428e-01 2.286000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 295 CE2_Lyso_25 O_Lyso_36 1 9.396376e-04 6.797932e-07 ; 0.299619 3.247013e-01 7.449873e-01 2.499750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 296 CE2_Lyso_25 N_Lyso_37 1 4.111828e-03 1.983546e-05 ; 0.411056 2.130923e-01 8.698324e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 297 CE2_Lyso_25 CA_Lyso_37 1 4.637901e-03 1.586197e-05 ; 0.388156 3.390205e-01 9.813282e-01 8.768250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 298 CE2_Lyso_25 CB_Lyso_37 1 4.392059e-03 2.712134e-05 ; 0.428325 1.778137e-01 4.411778e-02 1.007175e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 213 299 - CE2_Lyso_25 CG_Lyso_37 1 0.000000e+00 7.704349e-06 ; 0.374882 -7.704349e-06 1.174700e-04 1.743450e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 213 300 CE2_Lyso_25 C_Lyso_37 1 1.925929e-03 2.741134e-06 ; 0.335389 3.382909e-01 9.676479e-01 2.501500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 302 CE2_Lyso_25 O_Lyso_37 1 8.599266e-04 5.679315e-07 ; 0.295102 3.255119e-01 7.566994e-01 5.406000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 303 CE2_Lyso_25 N_Lyso_38 1 2.575828e-03 5.017977e-06 ; 0.353402 3.305560e-01 8.338281e-01 4.011500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 304 @@ -21633,19 +23252,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_25 CD1_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 314 CE2_Lyso_25 CD2_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 315 CE2_Lyso_25 C_Lyso_39 1 5.989153e-03 3.876474e-05 ; 0.431697 2.313310e-01 1.235539e-01 5.225000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 316 - CE2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.060416e-06 ; 0.317777 -1.060416e-06 2.272050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 317 - CE2_Lyso_25 N_Lyso_42 1 0.000000e+00 1.706914e-06 ; 0.330637 -1.706914e-06 6.083500e-04 2.067250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 331 CE2_Lyso_25 CA_Lyso_42 1 1.380602e-02 1.719885e-04 ; 0.481473 2.770625e-01 2.978743e-01 3.147500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 332 CE2_Lyso_25 CB_Lyso_42 1 4.222684e-03 1.329858e-05 ; 0.382857 3.352060e-01 9.118772e-01 7.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 333 - CZ_Lyso_25 CG2_Lyso_34 1 0.000000e+00 6.894339e-06 ; 0.371428 -6.894339e-06 7.162750e-05 3.842000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 279 - CZ_Lyso_25 C_Lyso_36 1 0.000000e+00 3.223517e-06 ; 0.348627 -3.223517e-06 2.987375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 295 + CZ_Lyso_25 C_Lyso_25 1 0.000000e+00 1.214312e-06 ; 0.321386 -1.214312e-06 0.000000e+00 2.192418e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 216 + CZ_Lyso_25 O_Lyso_25 1 0.000000e+00 3.648132e-07 ; 0.290741 -3.648132e-07 0.000000e+00 1.397037e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 217 + CZ_Lyso_25 N_Lyso_26 1 0.000000e+00 6.003346e-07 ; 0.303063 -6.003346e-07 0.000000e+00 1.298040e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 218 + CZ_Lyso_25 CA_Lyso_26 1 0.000000e+00 7.302105e-06 ; 0.373211 -7.302105e-06 0.000000e+00 3.566929e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 219 + CZ_Lyso_25 CB_Lyso_26 1 0.000000e+00 6.404925e-06 ; 0.369156 -6.404925e-06 0.000000e+00 1.784585e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 220 + CZ_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.138096e-06 ; 0.319655 -1.138096e-06 0.000000e+00 1.032638e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 214 221 + CZ_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.315922e-06 ; 0.349449 -3.315922e-06 0.000000e+00 9.759747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 222 + CZ_Lyso_25 C_Lyso_26 1 0.000000e+00 1.272107e-06 ; 0.322634 -1.272107e-06 0.000000e+00 2.002941e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 223 + CZ_Lyso_25 O_Lyso_26 1 0.000000e+00 9.581001e-07 ; 0.315102 -9.581001e-07 0.000000e+00 6.487126e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 224 + CZ_Lyso_25 CA_Lyso_27 1 0.000000e+00 7.263269e-06 ; 0.373045 -7.263269e-06 0.000000e+00 2.081109e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 226 + CZ_Lyso_25 CB_Lyso_27 1 0.000000e+00 7.030726e-06 ; 0.372035 -7.030726e-06 0.000000e+00 1.193805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 227 + CZ_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.369014e-06 ; 0.357573 -4.369014e-06 0.000000e+00 1.179690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 228 + CZ_Lyso_25 CG2_Lyso_27 1 0.000000e+00 3.209421e-06 ; 0.348500 -3.209421e-06 0.000000e+00 1.036939e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 229 + CZ_Lyso_25 CD_Lyso_27 1 0.000000e+00 4.637583e-06 ; 0.359356 -4.637583e-06 0.000000e+00 1.329498e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 230 + CZ_Lyso_25 O_Lyso_27 1 0.000000e+00 8.773312e-07 ; 0.312798 -8.773312e-07 0.000000e+00 2.146662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 232 + CZ_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.898188e-06 ; 0.371445 -6.898188e-06 0.000000e+00 2.580702e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 234 + CZ_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.501225e-06 ; 0.369615 -6.501225e-06 0.000000e+00 1.712627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 240 + CZ_Lyso_25 CG2_Lyso_29 1 0.000000e+00 4.783433e-06 ; 0.360284 -4.783433e-06 0.000000e+00 1.559872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 241 + CZ_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.396094e-06 ; 0.363921 -5.396094e-06 0.000000e+00 3.642712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 242 + CZ_Lyso_25 CA_Lyso_30 1 0.000000e+00 6.415292e-06 ; 0.369205 -6.415292e-06 0.000000e+00 1.567162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 246 CZ_Lyso_25 O_Lyso_36 1 2.646766e-03 9.037186e-06 ; 0.388049 1.937928e-01 5.999994e-02 2.245250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 296 CZ_Lyso_25 CA_Lyso_37 1 9.162110e-03 6.895552e-05 ; 0.442686 3.043421e-01 5.035098e-01 1.037250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 298 CZ_Lyso_25 C_Lyso_37 1 3.629896e-03 1.111992e-05 ; 0.381096 2.962283e-01 4.307261e-01 4.706500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 302 CZ_Lyso_25 O_Lyso_37 1 1.154050e-03 1.079261e-06 ; 0.312716 3.085056e-01 5.455089e-01 5.010500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 303 CZ_Lyso_25 N_Lyso_38 1 3.775726e-03 1.767192e-05 ; 0.408991 2.016774e-01 6.982998e-02 7.657500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 304 CZ_Lyso_25 CA_Lyso_38 1 1.028836e-02 8.231443e-05 ; 0.447220 3.214815e-01 7.002308e-01 1.200750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 305 - CZ_Lyso_25 CB_Lyso_38 1 0.000000e+00 1.309906e-05 ; 0.391835 -1.309906e-05 1.330000e-06 2.085750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 306 CZ_Lyso_25 C_Lyso_38 1 3.481478e-03 9.246087e-06 ; 0.372134 3.277249e-01 7.896180e-01 4.035500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 308 CZ_Lyso_25 O_Lyso_38 1 2.843597e-03 7.460482e-06 ; 0.371378 2.709625e-01 2.648840e-01 3.073250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 309 CZ_Lyso_25 N_Lyso_39 1 2.078403e-03 3.220071e-06 ; 0.340165 3.353776e-01 9.148946e-01 2.499750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 310 @@ -21656,13 +23290,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_25 CD2_Lyso_39 1 1.967599e-03 2.852753e-06 ; 0.336425 3.392729e-01 9.861052e-01 9.472750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 315 CZ_Lyso_25 C_Lyso_39 1 2.824844e-03 1.955333e-05 ; 0.436554 1.020254e-01 1.026249e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 316 CZ_Lyso_25 CB_Lyso_42 1 7.148058e-03 4.451078e-05 ; 0.428923 2.869795e-01 3.605035e-01 8.082750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 333 - OH_Lyso_25 O_Lyso_36 1 0.000000e+00 6.374059e-07 ; 0.304580 -6.374059e-07 1.038250e-05 4.435500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 296 + OH_Lyso_25 OG1_Lyso_26 1 0.000000e+00 5.083433e-07 ; 0.298891 -5.083433e-07 0.000000e+00 1.568315e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 215 221 + OH_Lyso_25 CG2_Lyso_26 1 0.000000e+00 2.135985e-06 ; 0.336873 -2.135985e-06 0.000000e+00 1.735507e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 222 + OH_Lyso_25 O_Lyso_26 1 0.000000e+00 3.599453e-07 ; 0.290415 -3.599453e-07 0.000000e+00 8.040745e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 224 + OH_Lyso_25 CA_Lyso_27 1 0.000000e+00 6.858534e-06 ; 0.371267 -6.858534e-06 0.000000e+00 5.186095e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 226 + OH_Lyso_25 CB_Lyso_27 1 0.000000e+00 6.628227e-06 ; 0.370211 -6.628227e-06 0.000000e+00 3.987960e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 227 + OH_Lyso_25 CG1_Lyso_27 1 0.000000e+00 3.255718e-06 ; 0.348916 -3.255718e-06 0.000000e+00 4.371782e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 228 + OH_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.355347e-06 ; 0.339629 -2.355347e-06 0.000000e+00 3.463600e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 229 + OH_Lyso_25 CD_Lyso_27 1 0.000000e+00 4.676413e-06 ; 0.359605 -4.676413e-06 0.000000e+00 6.815897e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 230 + OH_Lyso_25 CA_Lyso_28 1 0.000000e+00 2.996829e-06 ; 0.346515 -2.996829e-06 0.000000e+00 2.378960e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 234 + OH_Lyso_25 O_Lyso_28 1 0.000000e+00 3.677569e-07 ; 0.290936 -3.677569e-07 0.000000e+00 1.558285e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 236 + OH_Lyso_25 CA_Lyso_29 1 0.000000e+00 5.753527e-06 ; 0.365871 -5.753527e-06 0.000000e+00 1.470422e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 238 + OH_Lyso_25 CB_Lyso_29 1 0.000000e+00 5.878550e-06 ; 0.366527 -5.878550e-06 0.000000e+00 1.695805e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 239 + OH_Lyso_25 CG1_Lyso_29 1 0.000000e+00 2.962475e-06 ; 0.346182 -2.962475e-06 0.000000e+00 2.194420e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 240 + OH_Lyso_25 CG2_Lyso_29 1 0.000000e+00 2.176707e-06 ; 0.337404 -2.176707e-06 0.000000e+00 1.973040e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 241 + OH_Lyso_25 CD_Lyso_29 1 0.000000e+00 2.419507e-06 ; 0.340390 -2.419507e-06 0.000000e+00 4.239375e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 242 + OH_Lyso_25 CA_Lyso_30 1 0.000000e+00 2.895701e-06 ; 0.345525 -2.895701e-06 0.000000e+00 1.875672e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 246 OH_Lyso_25 CA_Lyso_37 1 5.393375e-03 2.550493e-05 ; 0.409695 2.851262e-01 3.478733e-01 1.467050e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 298 OH_Lyso_25 C_Lyso_37 1 1.741440e-03 2.639616e-06 ; 0.338926 2.872211e-01 3.621831e-01 3.229500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 302 OH_Lyso_25 O_Lyso_37 1 2.408827e-04 4.838054e-08 ; 0.241997 2.998337e-01 4.616693e-01 4.999500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 303 OH_Lyso_25 N_Lyso_38 1 2.086467e-03 6.257819e-06 ; 0.379754 1.739163e-01 4.093012e-02 6.981250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 215 304 OH_Lyso_25 CA_Lyso_38 1 5.304545e-03 2.316937e-05 ; 0.404307 3.036142e-01 4.965067e-01 2.148775e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 305 - OH_Lyso_25 CB_Lyso_38 1 0.000000e+00 4.068634e-06 ; 0.355457 -4.068634e-06 7.027250e-05 2.375775e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 306 OH_Lyso_25 C_Lyso_38 1 2.125630e-03 3.807188e-06 ; 0.348487 2.966956e-01 4.346166e-01 4.405500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 308 OH_Lyso_25 O_Lyso_38 1 1.071411e-03 2.164988e-06 ; 0.355563 1.325551e-01 1.846667e-02 4.490500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 309 OH_Lyso_25 N_Lyso_39 1 9.858722e-04 7.563843e-07 ; 0.302566 3.212467e-01 6.970751e-01 2.497500e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 215 310 @@ -21671,15 +23319,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_25 CG_Lyso_39 1 3.229728e-03 7.734076e-06 ; 0.365769 3.371813e-01 9.472050e-01 1.228900e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 313 OH_Lyso_25 CD1_Lyso_39 1 2.079922e-03 3.270318e-06 ; 0.341002 3.307076e-01 8.362653e-01 1.458850e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 314 OH_Lyso_25 CD2_Lyso_39 1 2.079922e-03 3.270318e-06 ; 0.341002 3.307076e-01 8.362653e-01 1.458850e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 315 - OH_Lyso_25 C_Lyso_39 1 0.000000e+00 1.894780e-06 ; 0.333526 -1.894780e-06 1.929750e-05 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 316 - OH_Lyso_25 CB_Lyso_42 1 0.000000e+00 2.280952e-06 ; 0.338722 -2.280952e-06 7.577200e-04 5.338250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 333 C_Lyso_25 OG1_Lyso_26 1 0.000000e+00 4.236339e-07 ; 0.294385 -4.236339e-07 9.966738e-01 8.354359e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 216 221 C_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.381484e-06 ; 0.324859 -1.381484e-06 1.000000e+00 9.879542e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 222 C_Lyso_25 O_Lyso_26 1 0.000000e+00 6.136293e-06 ; 0.367840 -6.136293e-06 1.000000e+00 9.476719e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 224 C_Lyso_25 N_Lyso_27 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.051835e-01 9.907844e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 225 C_Lyso_25 CA_Lyso_27 1 0.000000e+00 1.330703e-05 ; 0.392350 -1.330703e-05 4.107845e-03 9.224318e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 226 - C_Lyso_25 CB_Lyso_27 1 0.000000e+00 2.346860e-05 ; 0.411346 -2.346860e-05 6.132500e-06 3.884574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 227 - C_Lyso_25 C_Lyso_31 1 0.000000e+00 2.879244e-06 ; 0.345361 -2.879244e-06 7.107725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 257 + C_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.257742e-05 ; 0.390510 -1.257742e-05 6.132500e-06 3.884574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 227 + C_Lyso_25 CG2_Lyso_27 1 0.000000e+00 4.065813e-06 ; 0.355437 -4.065813e-06 0.000000e+00 1.356834e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 229 + C_Lyso_25 CD_Lyso_27 1 0.000000e+00 3.473465e-06 ; 0.350803 -3.473465e-06 0.000000e+00 6.275545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 230 + C_Lyso_25 C_Lyso_27 1 0.000000e+00 1.579328e-06 ; 0.328503 -1.579328e-06 0.000000e+00 4.515820e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 231 + C_Lyso_25 O_Lyso_27 1 0.000000e+00 5.248584e-07 ; 0.299689 -5.248584e-07 0.000000e+00 3.208203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 232 + C_Lyso_25 N_Lyso_28 1 0.000000e+00 8.697487e-07 ; 0.312572 -8.697487e-07 0.000000e+00 1.380631e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 233 + C_Lyso_25 CA_Lyso_28 1 0.000000e+00 2.611150e-06 ; 0.342559 -2.611150e-06 0.000000e+00 9.529002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 234 + C_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.587176e-06 ; 0.370020 -6.587176e-06 0.000000e+00 1.871630e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 240 + C_Lyso_25 CD_Lyso_29 1 0.000000e+00 4.979956e-06 ; 0.361495 -4.979956e-06 0.000000e+00 2.047575e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 242 C_Lyso_25 O_Lyso_31 1 3.643524e-03 1.281936e-05 ; 0.389994 2.588910e-01 2.099781e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 258 C_Lyso_25 CA_Lyso_32 1 8.814480e-03 5.713010e-05 ; 0.431795 3.399917e-01 9.998407e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 260 C_Lyso_25 CB_Lyso_32 1 6.340351e-03 6.338545e-05 ; 0.464137 1.585539e-01 3.045511e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 261 @@ -21696,7 +23349,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_25 C_Lyso_33 1 4.843347e-03 3.196330e-05 ; 0.433096 1.834761e-01 4.919653e-02 4.207500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 273 C_Lyso_25 N_Lyso_34 1 4.688190e-03 1.917876e-05 ; 0.399916 2.865034e-01 3.572159e-01 2.497250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 275 C_Lyso_25 CA_Lyso_34 1 1.442969e-02 1.917491e-04 ; 0.486683 2.714695e-01 2.674807e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 276 - C_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.482330e-05 ; 0.395894 -1.482330e-05 5.929125e-04 1.737500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 277 C_Lyso_25 CG2_Lyso_34 1 2.962537e-03 2.556837e-05 ; 0.452904 8.581525e-02 7.512512e-03 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 279 C_Lyso_25 C_Lyso_34 1 3.387125e-03 2.276983e-05 ; 0.434432 1.259629e-01 1.626665e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 280 C_Lyso_25 O_Lyso_34 1 3.257028e-03 9.314687e-06 ; 0.376754 2.847178e-01 3.451504e-01 2.497500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 281 @@ -21707,9 +23359,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.356408e-06 ; 0.324364 -1.356408e-06 7.571727e-01 3.124925e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 222 O_Lyso_25 C_Lyso_26 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.993886e-01 9.983948e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 223 O_Lyso_25 O_Lyso_26 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.911440e-01 9.714947e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 224 - O_Lyso_25 N_Lyso_27 1 0.000000e+00 1.656943e-06 ; 0.329819 -1.656943e-06 6.764750e-04 8.662824e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 225 - O_Lyso_25 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 232 - O_Lyso_25 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 236 + O_Lyso_25 N_Lyso_27 1 0.000000e+00 1.601476e-06 ; 0.328884 -1.601476e-06 6.764750e-04 8.662824e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 225 + O_Lyso_25 CA_Lyso_27 1 0.000000e+00 5.121541e-06 ; 0.362340 -5.121541e-06 0.000000e+00 7.155031e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 226 + O_Lyso_25 CB_Lyso_27 1 0.000000e+00 4.809057e-06 ; 0.360444 -4.809057e-06 0.000000e+00 4.132877e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 227 + O_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.486857e-06 ; 0.358367 -4.486857e-06 0.000000e+00 3.247750e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 228 + O_Lyso_25 CG2_Lyso_27 1 0.000000e+00 3.295067e-06 ; 0.349265 -3.295067e-06 0.000000e+00 1.843542e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 229 + O_Lyso_25 CD_Lyso_27 1 0.000000e+00 2.513093e-06 ; 0.341469 -2.513093e-06 0.000000e+00 1.234752e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 230 + O_Lyso_25 C_Lyso_27 1 0.000000e+00 5.171452e-07 ; 0.299319 -5.171452e-07 0.000000e+00 3.157564e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 231 + O_Lyso_25 O_Lyso_27 1 0.000000e+00 7.918630e-06 ; 0.375740 -7.918630e-06 0.000000e+00 8.166080e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 232 + O_Lyso_25 N_Lyso_28 1 0.000000e+00 9.796711e-07 ; 0.315687 -9.796711e-07 0.000000e+00 1.342796e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 233 + O_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.929987e-06 ; 0.334038 -1.929987e-06 0.000000e+00 1.185211e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 234 + O_Lyso_25 O_Lyso_28 1 0.000000e+00 7.112468e-06 ; 0.372393 -7.112468e-06 0.000000e+00 7.507815e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 236 + O_Lyso_25 CB_Lyso_29 1 0.000000e+00 4.401959e-06 ; 0.357797 -4.401959e-06 0.000000e+00 2.131090e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 239 + O_Lyso_25 CG1_Lyso_29 1 0.000000e+00 2.230039e-06 ; 0.338085 -2.230039e-06 0.000000e+00 2.889573e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 240 + O_Lyso_25 CD_Lyso_29 1 0.000000e+00 1.626654e-06 ; 0.329312 -1.626654e-06 0.000000e+00 2.456777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 242 O_Lyso_25 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 244 O_Lyso_25 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 248 O_Lyso_25 C_Lyso_31 1 2.567798e-03 9.493715e-06 ; 0.393229 1.736302e-01 4.070545e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 257 @@ -21908,13 +23571,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_25 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 217 1284 N_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.907654e-05 ; 0.404304 -1.907654e-05 9.999991e-01 9.999087e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 226 N_Lyso_26 CB_Lyso_27 1 0.000000e+00 2.147110e-05 ; 0.408308 -2.147110e-05 2.182046e-01 2.534550e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 227 - N_Lyso_26 C_Lyso_31 1 0.000000e+00 2.098269e-06 ; 0.336373 -2.098269e-06 1.113875e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 257 + N_Lyso_26 CG1_Lyso_27 1 0.000000e+00 2.953411e-06 ; 0.346094 -2.953411e-06 0.000000e+00 1.327036e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 218 228 + N_Lyso_26 CG2_Lyso_27 1 0.000000e+00 1.697638e-06 ; 0.330487 -1.697638e-06 0.000000e+00 4.756342e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 229 + N_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.129626e-06 ; 0.319456 -1.129626e-06 0.000000e+00 1.003885e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 230 + N_Lyso_26 C_Lyso_27 1 0.000000e+00 7.305508e-07 ; 0.308062 -7.305508e-07 0.000000e+00 2.424136e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 231 + N_Lyso_26 O_Lyso_27 1 0.000000e+00 1.619272e-07 ; 0.271713 -1.619272e-07 0.000000e+00 8.113107e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 218 232 + N_Lyso_26 N_Lyso_28 1 0.000000e+00 2.683012e-07 ; 0.283390 -2.683012e-07 0.000000e+00 6.216942e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 218 233 N_Lyso_26 O_Lyso_31 1 3.086394e-03 7.846933e-06 ; 0.369438 3.034890e-01 4.953113e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 218 258 N_Lyso_26 CA_Lyso_32 1 1.194447e-02 1.075244e-04 ; 0.456096 3.317160e-01 8.526505e-01 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 260 N_Lyso_26 CG_Lyso_32 1 3.998913e-03 4.278787e-05 ; 0.469422 9.343363e-02 8.698647e-03 3.518750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 262 N_Lyso_26 CD1_Lyso_32 1 3.491641e-03 1.649237e-05 ; 0.409615 1.848061e-01 5.047177e-02 1.143350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 263 N_Lyso_26 CD2_Lyso_32 1 3.491641e-03 1.649237e-05 ; 0.409615 1.848061e-01 5.047177e-02 1.143350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 264 - N_Lyso_26 C_Lyso_32 1 0.000000e+00 2.114565e-06 ; 0.336590 -2.114565e-06 1.037850e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 265 N_Lyso_26 N_Lyso_33 1 3.615661e-03 1.269067e-05 ; 0.389837 2.575318e-01 2.045574e-01 2.066250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 218 267 N_Lyso_26 CA_Lyso_33 1 1.178796e-02 1.150125e-04 ; 0.462258 3.020455e-01 4.817427e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 268 N_Lyso_26 CB_Lyso_33 1 6.335262e-03 3.055693e-05 ; 0.411046 3.283669e-01 7.994343e-01 2.499250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 218 269 @@ -21927,14 +23594,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.528099e-04 ; 0.480853 -1.528099e-04 1.233684e-01 2.829391e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 230 CA_Lyso_26 C_Lyso_27 1 0.000000e+00 2.378851e-05 ; 0.411810 -2.378851e-05 1.000000e+00 9.999982e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 231 CA_Lyso_26 O_Lyso_27 1 0.000000e+00 7.596103e-06 ; 0.374440 -7.596103e-06 9.905492e-01 6.847482e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 232 - CA_Lyso_26 N_Lyso_30 1 0.000000e+00 8.758583e-06 ; 0.378910 -8.758583e-06 5.184025e-04 4.198000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 245 + CA_Lyso_26 N_Lyso_28 1 0.000000e+00 8.754078e-06 ; 0.378894 -8.754078e-06 0.000000e+00 5.676027e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 233 + CA_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.854124e-05 ; 0.418109 -2.854124e-05 0.000000e+00 2.877719e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 234 + CA_Lyso_26 C_Lyso_28 1 0.000000e+00 5.588414e-06 ; 0.364984 -5.588414e-06 0.000000e+00 1.648843e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 235 + CA_Lyso_26 O_Lyso_28 1 0.000000e+00 2.695125e-06 ; 0.343464 -2.695125e-06 0.000000e+00 4.496801e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 236 + CA_Lyso_26 N_Lyso_29 1 0.000000e+00 8.480216e-06 ; 0.377892 -8.480216e-06 0.000000e+00 3.149030e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 237 + CA_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.645183e-05 ; 0.415468 -2.645183e-05 0.000000e+00 1.152579e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 238 + CA_Lyso_26 CB_Lyso_29 1 0.000000e+00 4.111217e-05 ; 0.431020 -4.111217e-05 0.000000e+00 2.776237e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 239 + CA_Lyso_26 CG1_Lyso_29 1 0.000000e+00 2.298588e-05 ; 0.410634 -2.298588e-05 0.000000e+00 2.794663e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 240 + CA_Lyso_26 CG2_Lyso_29 1 0.000000e+00 1.443750e-05 ; 0.395025 -1.443750e-05 0.000000e+00 1.413369e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 241 + CA_Lyso_26 CD_Lyso_29 1 0.000000e+00 1.724231e-05 ; 0.400913 -1.724231e-05 0.000000e+00 1.835392e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 242 + CA_Lyso_26 O_Lyso_29 1 0.000000e+00 4.407198e-06 ; 0.357833 -4.407198e-06 0.000000e+00 2.148750e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 244 CA_Lyso_26 CA_Lyso_30 1 1.419959e-02 1.996735e-04 ; 0.491293 2.524475e-01 8.024909e-01 6.233667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 246 CA_Lyso_26 C_Lyso_30 1 1.100163e-02 9.101916e-05 ; 0.449724 3.324462e-01 8.647147e-01 2.280825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 247 CA_Lyso_26 O_Lyso_30 1 7.039194e-03 4.818726e-05 ; 0.435747 2.570714e-01 2.027532e-01 3.714425e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 248 CA_Lyso_26 N_Lyso_31 1 9.082778e-03 6.126555e-05 ; 0.434677 3.366364e-01 9.373256e-01 5.526500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 249 CA_Lyso_26 CA_Lyso_31 1 1.205440e-02 1.068448e-04 ; 0.454920 3.399989e-01 9.999795e-01 1.025500e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 250 CA_Lyso_26 CB_Lyso_31 1 2.494991e-02 4.694440e-04 ; 0.515726 3.315081e-01 8.492466e-01 1.232117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 251 - CA_Lyso_26 CD2_Lyso_31 1 0.000000e+00 2.262724e-05 ; 0.410096 -2.262724e-05 1.186000e-05 9.052050e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 254 + CA_Lyso_26 CE1_Lyso_31 1 0.000000e+00 1.323545e-05 ; 0.392173 -1.323545e-05 0.000000e+00 1.579780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 255 CA_Lyso_26 C_Lyso_31 1 3.057447e-03 6.873517e-06 ; 0.361940 3.400000e-01 1.000000e+00 2.945000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 257 CA_Lyso_26 O_Lyso_31 1 5.112449e-04 1.921854e-07 ; 0.268647 3.399989e-01 9.999793e-01 1.319225e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 258 CA_Lyso_26 N_Lyso_32 1 6.992480e-03 3.595240e-05 ; 0.415447 3.399966e-01 9.999353e-01 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 259 @@ -21950,15 +23627,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_26 CG_Lyso_33 1 4.690307e-03 1.617598e-05 ; 0.388697 3.399946e-01 9.998952e-01 6.309000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 270 CA_Lyso_26 CD1_Lyso_33 1 5.675207e-03 2.377597e-05 ; 0.401507 3.386610e-01 9.745625e-01 7.674075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 271 CA_Lyso_26 CD2_Lyso_33 1 5.675207e-03 2.377597e-05 ; 0.401507 3.386610e-01 9.745625e-01 7.674075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 272 - CA_Lyso_26 C_Lyso_33 1 0.000000e+00 1.561213e-05 ; 0.397608 -1.561213e-05 3.992675e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 273 - CA_Lyso_26 N_Lyso_34 1 0.000000e+00 1.611457e-05 ; 0.398659 -1.611457e-05 9.025000e-07 7.067500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 275 CB_Lyso_26 CA_Lyso_27 1 0.000000e+00 3.098644e-05 ; 0.420983 -3.098644e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 226 CB_Lyso_26 CB_Lyso_27 1 0.000000e+00 4.537598e-05 ; 0.434579 -4.537598e-05 1.000000e+00 9.988868e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 227 + CB_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.253584e-05 ; 0.422698 -3.253584e-05 0.000000e+00 4.727791e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 228 CB_Lyso_26 CG2_Lyso_27 1 0.000000e+00 6.621217e-05 ; 0.448482 -6.621217e-05 2.019275e-01 1.392888e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 229 + CB_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.736151e-05 ; 0.401143 -1.736151e-05 0.000000e+00 4.226898e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 230 CB_Lyso_26 C_Lyso_27 1 0.000000e+00 1.329160e-05 ; 0.392312 -1.329160e-05 9.995353e-01 8.738171e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 231 CB_Lyso_26 O_Lyso_27 1 0.000000e+00 7.341312e-06 ; 0.373377 -7.341312e-06 9.207277e-01 4.243507e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 232 - CB_Lyso_26 CA_Lyso_29 1 0.000000e+00 4.311491e-05 ; 0.432732 -4.311491e-05 8.673475e-04 3.238321e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 238 + CB_Lyso_26 N_Lyso_28 1 0.000000e+00 8.652910e-06 ; 0.378527 -8.652910e-06 0.000000e+00 2.718660e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 233 + CB_Lyso_26 CA_Lyso_28 1 0.000000e+00 3.022099e-05 ; 0.420106 -3.022099e-05 0.000000e+00 2.367833e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 234 + CB_Lyso_26 C_Lyso_28 1 0.000000e+00 8.585912e-06 ; 0.378282 -8.585912e-06 0.000000e+00 5.259721e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 235 + CB_Lyso_26 O_Lyso_28 1 0.000000e+00 5.288607e-06 ; 0.363311 -5.288607e-06 0.000000e+00 8.093688e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 236 + CB_Lyso_26 N_Lyso_29 1 0.000000e+00 2.385129e-06 ; 0.339985 -2.385129e-06 0.000000e+00 6.494537e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 237 + CB_Lyso_26 CA_Lyso_29 1 0.000000e+00 3.802903e-05 ; 0.428229 -3.802903e-05 8.673475e-04 3.238321e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 238 + CB_Lyso_26 CB_Lyso_29 1 0.000000e+00 5.735308e-05 ; 0.443146 -5.735308e-05 0.000000e+00 3.479815e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 239 + CB_Lyso_26 CG1_Lyso_29 1 0.000000e+00 3.153277e-05 ; 0.421596 -3.153277e-05 0.000000e+00 3.263073e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 240 + CB_Lyso_26 CG2_Lyso_29 1 0.000000e+00 3.025524e-05 ; 0.420146 -3.025524e-05 0.000000e+00 1.789175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 241 + CB_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.659729e-05 ; 0.415658 -2.659729e-05 0.000000e+00 2.589143e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 242 CB_Lyso_26 C_Lyso_29 1 0.000000e+00 3.746765e-06 ; 0.353024 -3.746765e-06 1.937700e-03 6.281322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 243 + CB_Lyso_26 O_Lyso_29 1 0.000000e+00 4.172413e-06 ; 0.356204 -4.172413e-06 0.000000e+00 6.726400e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 244 CB_Lyso_26 N_Lyso_30 1 6.980447e-03 5.178745e-05 ; 0.441628 2.352241e-01 5.352801e-01 5.791880e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 245 CB_Lyso_26 CA_Lyso_30 1 2.276005e-03 7.158765e-06 ; 0.382776 1.809040e-01 9.983490e-01 3.072364e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 246 CB_Lyso_26 C_Lyso_30 1 2.456776e-03 5.310153e-06 ; 0.359576 2.841607e-01 9.981359e-01 4.211787e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 247 @@ -21966,6 +23653,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_26 N_Lyso_31 1 4.040886e-03 1.201725e-05 ; 0.379217 3.396940e-01 9.941292e-01 9.235950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 249 CB_Lyso_26 CA_Lyso_31 1 6.997191e-03 4.715308e-05 ; 0.434608 2.595837e-01 9.999914e-01 6.771155e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 250 CB_Lyso_26 CB_Lyso_31 1 1.849107e-02 3.421168e-04 ; 0.514283 2.498560e-01 6.043115e-01 4.934255e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 251 + CB_Lyso_26 CG_Lyso_31 1 0.000000e+00 1.432070e-05 ; 0.394757 -1.432070e-05 0.000000e+00 2.721785e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 252 + CB_Lyso_26 ND1_Lyso_31 1 0.000000e+00 1.154496e-05 ; 0.387733 -1.154496e-05 0.000000e+00 4.152507e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 220 253 + CB_Lyso_26 CD2_Lyso_31 1 0.000000e+00 1.549963e-05 ; 0.397369 -1.549963e-05 0.000000e+00 4.914777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 254 + CB_Lyso_26 CE1_Lyso_31 1 0.000000e+00 8.673276e-06 ; 0.378601 -8.673276e-06 0.000000e+00 6.399203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 255 + CB_Lyso_26 NE2_Lyso_31 1 0.000000e+00 1.185822e-05 ; 0.388599 -1.185822e-05 0.000000e+00 5.103672e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 220 256 CB_Lyso_26 C_Lyso_31 1 2.988956e-03 6.569029e-06 ; 0.360576 3.399991e-01 9.999829e-01 7.139700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 257 CB_Lyso_26 O_Lyso_31 1 9.088774e-04 6.073957e-07 ; 0.295684 3.400000e-01 1.000000e+00 1.003935e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 258 CB_Lyso_26 N_Lyso_32 1 6.168693e-03 2.801266e-05 ; 0.406937 3.396034e-01 9.923972e-01 3.042100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 259 @@ -21985,8 +23677,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 N_Lyso_27 1 0.000000e+00 9.527123e-07 ; 0.314954 -9.527123e-07 7.429891e-01 6.632835e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 225 OG1_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.058966e-05 ; 0.384952 -1.058966e-05 6.346329e-01 4.856919e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 226 OG1_Lyso_26 CB_Lyso_27 1 0.000000e+00 3.168591e-06 ; 0.348128 -3.168591e-06 5.281032e-03 8.886629e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 227 + OG1_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.009171e-06 ; 0.346634 -3.009171e-06 0.000000e+00 5.215528e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 228 + OG1_Lyso_26 CG2_Lyso_27 1 0.000000e+00 1.769022e-06 ; 0.331623 -1.769022e-06 0.000000e+00 1.754801e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 229 + OG1_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.640031e-06 ; 0.329537 -1.640031e-06 0.000000e+00 1.184551e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 230 OG1_Lyso_26 C_Lyso_27 1 0.000000e+00 6.287922e-06 ; 0.368589 -6.287922e-06 1.302738e-02 1.109423e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 231 OG1_Lyso_26 O_Lyso_27 1 0.000000e+00 2.192866e-06 ; 0.337612 -2.192866e-06 1.407901e-02 7.936499e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 232 + OG1_Lyso_26 N_Lyso_28 1 0.000000e+00 1.115160e-06 ; 0.319113 -1.115160e-06 0.000000e+00 4.648459e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 233 + OG1_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.738991e-06 ; 0.343927 -2.738991e-06 0.000000e+00 4.466107e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 234 + OG1_Lyso_26 C_Lyso_28 1 0.000000e+00 5.652884e-07 ; 0.301548 -5.652884e-07 0.000000e+00 1.199756e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 235 + OG1_Lyso_26 O_Lyso_28 1 0.000000e+00 1.530996e-06 ; 0.327653 -1.530996e-06 0.000000e+00 2.676564e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 236 + OG1_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.121565e-06 ; 0.336683 -2.121565e-06 0.000000e+00 6.362685e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 238 + OG1_Lyso_26 CB_Lyso_29 1 0.000000e+00 6.298735e-06 ; 0.368642 -6.298735e-06 0.000000e+00 1.103804e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 239 + OG1_Lyso_26 CG1_Lyso_29 1 0.000000e+00 3.443208e-06 ; 0.350548 -3.443208e-06 0.000000e+00 1.130941e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 240 + OG1_Lyso_26 CG2_Lyso_29 1 0.000000e+00 3.952081e-06 ; 0.354597 -3.952081e-06 0.000000e+00 6.778565e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 241 + OG1_Lyso_26 CD_Lyso_29 1 0.000000e+00 3.955935e-06 ; 0.354626 -3.955935e-06 0.000000e+00 1.021945e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 242 + OG1_Lyso_26 C_Lyso_29 1 0.000000e+00 1.160064e-06 ; 0.320165 -1.160064e-06 0.000000e+00 1.598357e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 243 + OG1_Lyso_26 O_Lyso_29 1 0.000000e+00 3.915213e-07 ; 0.292458 -3.915213e-07 0.000000e+00 2.390312e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 244 OG1_Lyso_26 N_Lyso_30 1 6.633560e-04 1.084341e-06 ; 0.343218 1.014536e-01 1.549409e-02 2.199485e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 245 OG1_Lyso_26 CA_Lyso_30 1 7.866628e-04 8.446465e-07 ; 0.319998 1.831649e-01 3.855020e-01 1.135855e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 246 OG1_Lyso_26 C_Lyso_30 1 5.193320e-04 2.966104e-07 ; 0.288043 2.273232e-01 1.143835e-01 1.200040e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 247 @@ -21994,6 +23700,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 N_Lyso_31 1 2.318558e-04 1.011543e-07 ; 0.275398 1.328592e-01 1.857506e-02 3.089900e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 249 OG1_Lyso_26 CA_Lyso_31 1 9.219795e-04 1.578627e-06 ; 0.345881 1.346180e-01 2.675582e-02 2.006410e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 250 OG1_Lyso_26 CB_Lyso_31 1 1.983157e-03 1.192856e-05 ; 0.426454 8.242640e-02 8.166507e-03 1.671865e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 251 + OG1_Lyso_26 ND1_Lyso_31 1 0.000000e+00 8.749107e-07 ; 0.312726 -8.749107e-07 0.000000e+00 1.501285e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 221 253 + OG1_Lyso_26 CD2_Lyso_31 1 0.000000e+00 1.196412e-06 ; 0.320989 -1.196412e-06 0.000000e+00 1.968392e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 254 + OG1_Lyso_26 CE1_Lyso_31 1 0.000000e+00 1.222162e-06 ; 0.321559 -1.222162e-06 0.000000e+00 2.281302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 255 + OG1_Lyso_26 NE2_Lyso_31 1 0.000000e+00 9.217362e-07 ; 0.314087 -9.217362e-07 0.000000e+00 2.135445e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 221 256 OG1_Lyso_26 C_Lyso_31 1 5.921349e-04 3.932219e-07 ; 0.295372 2.229172e-01 1.050854e-01 1.674325e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 257 OG1_Lyso_26 O_Lyso_31 1 2.975509e-04 9.814535e-08 ; 0.262856 2.255241e-01 1.104913e-01 2.964250e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 258 OG1_Lyso_26 N_Lyso_32 1 9.352126e-04 1.109414e-06 ; 0.325360 1.970912e-01 6.393151e-02 7.947250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 259 @@ -22004,21 +23714,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 CD2_Lyso_32 1 1.403701e-03 1.861815e-06 ; 0.331470 2.645775e-01 2.342588e-01 1.312967e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 264 OG1_Lyso_26 C_Lyso_32 1 1.538935e-03 5.743595e-06 ; 0.393847 1.030854e-01 1.047396e-02 3.603000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 265 OG1_Lyso_26 N_Lyso_33 1 1.003585e-03 2.945623e-06 ; 0.378388 8.548126e-02 7.464385e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 267 - OG1_Lyso_26 CA_Lyso_33 1 0.000000e+00 9.326111e-06 ; 0.380898 -9.326111e-06 2.399000e-05 8.437250e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 268 - OG1_Lyso_26 CG_Lyso_33 1 0.000000e+00 7.432475e-06 ; 0.373761 -7.432475e-06 2.080175e-04 3.833850e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 270 CG2_Lyso_26 O_Lyso_26 1 0.000000e+00 2.801018e-05 ; 0.417455 -2.801018e-05 5.875656e-01 9.069430e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 224 CG2_Lyso_26 N_Lyso_27 1 0.000000e+00 1.886155e-06 ; 0.333399 -1.886155e-06 9.999751e-01 9.734416e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 225 CG2_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.882772e-05 ; 0.403862 -1.882772e-05 9.644748e-01 6.623677e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 226 CG2_Lyso_26 CB_Lyso_27 1 0.000000e+00 5.262230e-05 ; 0.439978 -5.262230e-05 3.241971e-01 2.228773e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 227 - CG2_Lyso_26 CG2_Lyso_27 1 0.000000e+00 9.789461e-06 ; 0.382440 -9.789461e-06 2.537375e-04 2.617305e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 229 + CG2_Lyso_26 CG1_Lyso_27 1 0.000000e+00 1.358922e-05 ; 0.393037 -1.358922e-05 0.000000e+00 7.407701e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 228 + CG2_Lyso_26 CG2_Lyso_27 1 0.000000e+00 7.507760e-06 ; 0.374075 -7.507760e-06 2.537375e-04 2.617305e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 229 + CG2_Lyso_26 CD_Lyso_27 1 0.000000e+00 7.926181e-06 ; 0.375770 -7.926181e-06 0.000000e+00 1.400351e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 230 CG2_Lyso_26 C_Lyso_27 1 0.000000e+00 6.483952e-06 ; 0.369533 -6.483952e-06 3.334545e-01 2.751256e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 231 CG2_Lyso_26 O_Lyso_27 1 0.000000e+00 7.142252e-06 ; 0.372523 -7.142252e-06 3.305830e-01 1.735957e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 232 - CG2_Lyso_26 N_Lyso_28 1 0.000000e+00 5.919056e-06 ; 0.366737 -5.919056e-06 8.729250e-05 1.019415e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 233 - CG2_Lyso_26 C_Lyso_28 1 0.000000e+00 6.046631e-06 ; 0.367389 -6.046631e-06 3.492000e-05 3.355493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 235 - CG2_Lyso_26 O_Lyso_28 1 0.000000e+00 7.918582e-06 ; 0.375740 -7.918582e-06 1.058800e-04 4.184834e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 236 + CG2_Lyso_26 N_Lyso_28 1 0.000000e+00 4.743591e-06 ; 0.360033 -4.743591e-06 8.729250e-05 1.019415e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 233 + CG2_Lyso_26 CA_Lyso_28 1 0.000000e+00 1.356830e-05 ; 0.392986 -1.356830e-05 0.000000e+00 1.087113e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 234 + CG2_Lyso_26 C_Lyso_28 1 0.000000e+00 3.359441e-06 ; 0.349829 -3.359441e-06 3.492000e-05 3.355493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 235 + CG2_Lyso_26 O_Lyso_28 1 0.000000e+00 7.318431e-06 ; 0.373280 -7.318431e-06 1.058800e-04 4.184834e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 236 + CG2_Lyso_26 N_Lyso_29 1 0.000000e+00 3.219891e-06 ; 0.348594 -3.219891e-06 0.000000e+00 4.494820e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 237 CG2_Lyso_26 CA_Lyso_29 1 0.000000e+00 1.303853e-04 ; 0.474536 -1.303853e-04 1.003721e-02 2.045236e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 238 + CG2_Lyso_26 CB_Lyso_29 1 0.000000e+00 2.107490e-05 ; 0.407675 -2.107490e-05 0.000000e+00 1.727253e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 239 + CG2_Lyso_26 CG1_Lyso_29 1 0.000000e+00 1.354050e-05 ; 0.392919 -1.354050e-05 0.000000e+00 1.633911e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 240 + CG2_Lyso_26 CG2_Lyso_29 1 0.000000e+00 1.672167e-05 ; 0.399889 -1.672167e-05 0.000000e+00 9.911182e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 241 + CG2_Lyso_26 CD_Lyso_29 1 0.000000e+00 1.444801e-05 ; 0.395049 -1.444801e-05 0.000000e+00 1.395133e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 242 CG2_Lyso_26 C_Lyso_29 1 2.904051e-03 2.550340e-05 ; 0.454219 8.267046e-02 2.963498e-02 6.038512e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 243 - CG2_Lyso_26 O_Lyso_29 1 0.000000e+00 6.573907e-06 ; 0.369958 -6.573907e-06 2.166925e-04 5.545477e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 244 + CG2_Lyso_26 O_Lyso_29 1 0.000000e+00 6.138390e-06 ; 0.367850 -6.138390e-06 2.166925e-04 5.545477e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 244 CG2_Lyso_26 N_Lyso_30 1 2.277025e-03 6.228112e-06 ; 0.373965 2.081225e-01 3.417874e-01 6.229917e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 245 CG2_Lyso_26 CA_Lyso_30 1 9.549762e-04 1.175002e-06 ; 0.327346 1.940379e-01 9.959952e-01 2.380609e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 246 CG2_Lyso_26 C_Lyso_30 1 1.081361e-03 1.021001e-06 ; 0.313215 2.863222e-01 9.875410e-01 3.997320e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 247 @@ -22026,6 +23742,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_26 N_Lyso_31 1 1.624527e-03 1.957914e-06 ; 0.326220 3.369771e-01 9.434913e-01 1.336177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 249 CG2_Lyso_26 CA_Lyso_31 1 4.256752e-03 1.702345e-05 ; 0.398408 2.661027e-01 9.849727e-01 5.883170e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 250 CG2_Lyso_26 CB_Lyso_31 1 1.015731e-02 1.187048e-04 ; 0.476374 2.172847e-01 2.738600e-01 4.184912e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 251 + CG2_Lyso_26 CG_Lyso_31 1 0.000000e+00 5.114587e-06 ; 0.362299 -5.114587e-06 0.000000e+00 2.467067e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 252 + CG2_Lyso_26 ND1_Lyso_31 1 0.000000e+00 4.143319e-06 ; 0.355996 -4.143319e-06 0.000000e+00 3.881347e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 222 253 + CG2_Lyso_26 CD2_Lyso_31 1 0.000000e+00 5.589941e-06 ; 0.364992 -5.589941e-06 0.000000e+00 4.763945e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 254 + CG2_Lyso_26 CE1_Lyso_31 1 0.000000e+00 9.046744e-06 ; 0.379934 -9.046744e-06 0.000000e+00 5.933850e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 255 + CG2_Lyso_26 NE2_Lyso_31 1 0.000000e+00 4.250430e-06 ; 0.356754 -4.250430e-06 0.000000e+00 4.715865e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 222 256 CG2_Lyso_26 C_Lyso_31 1 1.891088e-03 2.636089e-06 ; 0.334227 3.391590e-01 9.839478e-01 9.309000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 257 CG2_Lyso_26 O_Lyso_31 1 1.001279e-03 7.389575e-07 ; 0.300615 3.391803e-01 9.843500e-01 1.156145e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 258 CG2_Lyso_26 N_Lyso_32 1 2.675735e-03 5.280939e-06 ; 0.354170 3.389339e-01 9.796937e-01 4.184700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 259 @@ -22037,15 +23758,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_26 C_Lyso_32 1 8.716422e-03 6.281138e-05 ; 0.439491 3.023975e-01 4.850170e-01 3.173950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 265 CG2_Lyso_26 N_Lyso_33 1 6.476584e-03 3.786943e-05 ; 0.424447 2.769130e-01 2.970185e-01 5.272500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 267 CG2_Lyso_26 CA_Lyso_33 1 1.394047e-02 2.750731e-04 ; 0.519830 1.766229e-01 4.311837e-02 4.050625e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 268 - CG2_Lyso_26 CB_Lyso_33 1 0.000000e+00 1.521043e-05 ; 0.396745 -1.521043e-05 1.771475e-04 4.888900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 269 CG2_Lyso_26 CG_Lyso_33 1 1.417482e-02 2.725384e-04 ; 0.517589 1.843094e-01 6.141700e-02 1.770192e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 270 - CG2_Lyso_26 CD1_Lyso_33 1 0.000000e+00 1.106183e-05 ; 0.386354 -1.106183e-05 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 271 - CG2_Lyso_26 CD2_Lyso_33 1 0.000000e+00 1.106183e-05 ; 0.386354 -1.106183e-05 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 272 + CG2_Lyso_26 CD1_Lyso_33 1 0.000000e+00 8.738281e-06 ; 0.378837 -8.738281e-06 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 271 + CG2_Lyso_26 CD2_Lyso_33 1 0.000000e+00 8.738281e-06 ; 0.378837 -8.738281e-06 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 272 C_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.461332e-05 ; 0.424884 -3.461332e-05 1.000000e+00 9.994647e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 228 C_Lyso_26 CG2_Lyso_27 1 0.000000e+00 9.401708e-06 ; 0.381154 -9.401708e-06 1.000000e+00 9.778900e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 229 C_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.584077e-05 ; 0.398090 -1.584077e-05 6.109881e-01 3.303140e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 230 C_Lyso_26 O_Lyso_27 1 0.000000e+00 5.701014e-06 ; 0.365591 -5.701014e-06 1.000000e+00 9.357615e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 223 232 C_Lyso_26 N_Lyso_28 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.224646e-01 9.838578e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 233 + C_Lyso_26 CA_Lyso_28 1 0.000000e+00 6.855390e-06 ; 0.371252 -6.855390e-06 0.000000e+00 7.046576e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 234 + C_Lyso_26 C_Lyso_28 1 0.000000e+00 1.492978e-06 ; 0.326967 -1.492978e-06 0.000000e+00 4.199674e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 223 235 + C_Lyso_26 O_Lyso_28 1 0.000000e+00 6.406856e-07 ; 0.304710 -6.406856e-07 0.000000e+00 7.979505e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 223 236 + C_Lyso_26 N_Lyso_29 1 0.000000e+00 5.485362e-07 ; 0.300793 -5.485362e-07 0.000000e+00 8.431397e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 237 + C_Lyso_26 CA_Lyso_29 1 0.000000e+00 5.148920e-06 ; 0.362501 -5.148920e-06 0.000000e+00 1.121796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 223 238 + C_Lyso_26 CB_Lyso_29 1 0.000000e+00 7.521150e-06 ; 0.374131 -7.521150e-06 0.000000e+00 2.392270e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 223 239 + C_Lyso_26 CG1_Lyso_29 1 0.000000e+00 4.125893e-06 ; 0.355871 -4.125893e-06 0.000000e+00 2.466962e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 240 + C_Lyso_26 CG2_Lyso_29 1 0.000000e+00 2.824533e-06 ; 0.344809 -2.824533e-06 0.000000e+00 1.321377e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 241 + C_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.316197e-06 ; 0.339155 -2.316197e-06 0.000000e+00 1.208333e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 242 C_Lyso_26 CA_Lyso_30 1 6.774786e-03 6.549245e-05 ; 0.461547 1.752024e-01 4.195568e-02 1.052615e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 246 C_Lyso_26 C_Lyso_30 1 3.022440e-03 2.081396e-05 ; 0.436180 1.097237e-01 1.190111e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 223 247 C_Lyso_26 N_Lyso_31 1 3.763498e-03 1.904413e-05 ; 0.414345 1.859354e-01 5.158059e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 249 @@ -22066,10 +23795,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_26 CD_Lyso_27 1 5.433879e-04 9.050661e-07 ; 0.344293 8.156045e-02 5.966164e-01 1.241929e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 230 O_Lyso_26 C_Lyso_27 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.976883e-01 9.949057e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 231 O_Lyso_26 O_Lyso_27 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.667700e-01 9.507146e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 232 - O_Lyso_26 N_Lyso_28 1 0.000000e+00 2.098151e-06 ; 0.336372 -2.098151e-06 8.430000e-06 8.073169e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 233 - O_Lyso_26 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 236 - O_Lyso_26 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 244 - O_Lyso_26 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 248 + O_Lyso_26 N_Lyso_28 1 0.000000e+00 1.721007e-06 ; 0.330863 -1.721007e-06 8.430000e-06 8.073169e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 233 + O_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.261893e-06 ; 0.338485 -2.261893e-06 0.000000e+00 4.395888e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 234 + O_Lyso_26 C_Lyso_28 1 0.000000e+00 5.340845e-07 ; 0.300124 -5.340845e-07 0.000000e+00 5.058532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 235 + O_Lyso_26 O_Lyso_28 1 0.000000e+00 9.947782e-06 ; 0.382952 -9.947782e-06 0.000000e+00 2.067416e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 236 + O_Lyso_26 N_Lyso_29 1 0.000000e+00 4.430616e-07 ; 0.295487 -4.430616e-07 0.000000e+00 1.711813e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 237 + O_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.808748e-06 ; 0.344648 -2.808748e-06 0.000000e+00 2.218896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 238 + O_Lyso_26 CB_Lyso_29 1 0.000000e+00 6.783514e-06 ; 0.370927 -6.783514e-06 0.000000e+00 3.472284e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 239 + O_Lyso_26 CG1_Lyso_29 1 0.000000e+00 4.922079e-06 ; 0.361143 -4.922079e-06 0.000000e+00 3.075174e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 240 + O_Lyso_26 CG2_Lyso_29 1 0.000000e+00 7.136403e-06 ; 0.372497 -7.136403e-06 0.000000e+00 1.721921e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 241 + O_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.808184e-06 ; 0.344642 -2.808184e-06 0.000000e+00 1.984621e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 242 + O_Lyso_26 C_Lyso_29 1 0.000000e+00 8.290614e-07 ; 0.311326 -8.290614e-07 0.000000e+00 1.465240e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 243 + O_Lyso_26 O_Lyso_29 1 0.000000e+00 4.967830e-06 ; 0.361421 -4.967830e-06 0.000000e+00 1.134217e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 244 + O_Lyso_26 CA_Lyso_30 1 0.000000e+00 2.069815e-06 ; 0.335991 -2.069815e-06 0.000000e+00 1.717810e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 246 + O_Lyso_26 O_Lyso_30 1 0.000000e+00 3.086333e-06 ; 0.347366 -3.086333e-06 0.000000e+00 1.739387e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 248 O_Lyso_26 O_Lyso_31 1 6.957129e-03 3.570717e-05 ; 0.415325 3.388790e-01 9.786602e-01 2.648850e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 258 O_Lyso_26 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 266 O_Lyso_26 CG_Lyso_33 1 6.185263e-03 3.004512e-05 ; 0.411531 3.183336e-01 6.590741e-01 4.303825e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 270 @@ -22249,19 +23988,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_26 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 224 1284 N_Lyso_27 CD_Lyso_27 1 0.000000e+00 3.361120e-05 ; 0.423845 -3.361120e-05 8.791564e-01 9.380971e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 230 N_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.351279e-05 ; 0.392852 -1.351279e-05 9.056164e-01 9.696949e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 234 - N_Lyso_27 N_Lyso_30 1 0.000000e+00 8.903537e-07 ; 0.313182 -8.903537e-07 1.287487e-03 5.850000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 245 + N_Lyso_27 C_Lyso_28 1 0.000000e+00 7.501912e-07 ; 0.308743 -7.501912e-07 0.000000e+00 2.664432e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 235 + N_Lyso_27 O_Lyso_28 1 0.000000e+00 2.609266e-07 ; 0.282733 -2.609266e-07 0.000000e+00 2.891077e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 225 236 + N_Lyso_27 N_Lyso_29 1 0.000000e+00 1.042246e-06 ; 0.317320 -1.042246e-06 0.000000e+00 5.018672e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 237 + N_Lyso_27 CA_Lyso_29 1 0.000000e+00 8.050964e-06 ; 0.376259 -8.050964e-06 0.000000e+00 2.173527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 238 + N_Lyso_27 CB_Lyso_29 1 0.000000e+00 8.994781e-06 ; 0.379751 -8.994781e-06 0.000000e+00 4.911222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 239 + N_Lyso_27 CG1_Lyso_29 1 0.000000e+00 1.258941e-06 ; 0.322355 -1.258941e-06 0.000000e+00 6.728510e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 240 + N_Lyso_27 CG2_Lyso_29 1 0.000000e+00 3.052473e-06 ; 0.347046 -3.052473e-06 0.000000e+00 3.014990e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 241 + N_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.802202e-06 ; 0.344581 -2.802202e-06 0.000000e+00 1.659712e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 242 N_Lyso_27 CA_Lyso_30 1 6.662087e-03 4.221163e-05 ; 0.430167 2.628624e-01 2.266540e-01 1.195125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 246 N_Lyso_27 C_Lyso_30 1 4.695935e-03 2.067158e-05 ; 0.404832 2.666923e-01 2.439888e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 247 N_Lyso_27 N_Lyso_31 1 3.083126e-03 7.072154e-06 ; 0.363156 3.360244e-01 9.263521e-01 1.550000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 249 N_Lyso_27 CA_Lyso_31 1 5.141015e-03 1.943385e-05 ; 0.394686 3.400000e-01 1.000000e+00 3.805000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 250 N_Lyso_27 CB_Lyso_31 1 6.062340e-03 2.709288e-05 ; 0.405853 3.391294e-01 9.833866e-01 5.958750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 251 - N_Lyso_27 CG_Lyso_31 1 0.000000e+00 2.455659e-06 ; 0.340811 -2.455659e-06 2.363250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 252 - N_Lyso_27 CD2_Lyso_31 1 0.000000e+00 2.804430e-06 ; 0.344604 -2.804430e-06 5.205000e-06 7.671500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 254 N_Lyso_27 C_Lyso_31 1 2.697141e-03 5.348949e-06 ; 0.354455 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 257 N_Lyso_27 O_Lyso_31 1 3.958770e-04 1.152348e-07 ; 0.257437 3.399984e-01 9.999687e-01 2.499750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 225 258 - N_Lyso_27 N_Lyso_32 1 0.000000e+00 1.474125e-06 ; 0.326621 -1.474125e-06 1.639500e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 259 N_Lyso_27 CA_Lyso_32 1 1.106434e-02 1.231231e-04 ; 0.472501 2.485715e-01 1.721608e-01 1.430250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 260 - N_Lyso_27 N_Lyso_33 1 0.000000e+00 1.383779e-06 ; 0.324904 -1.383779e-06 3.221000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 267 N_Lyso_27 CB_Lyso_33 1 3.277144e-03 1.918917e-05 ; 0.424548 1.399184e-01 2.127765e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 269 N_Lyso_27 CG_Lyso_33 1 5.112589e-03 1.927515e-05 ; 0.394511 3.390189e-01 9.812988e-01 5.001500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 270 N_Lyso_27 CD1_Lyso_33 1 2.345239e-03 5.223752e-06 ; 0.361381 2.632278e-01 2.282534e-01 7.722500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 271 @@ -22270,7 +24012,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 O_Lyso_28 1 0.000000e+00 1.286314e-05 ; 0.391242 -1.286314e-05 9.050760e-01 7.532731e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 236 CA_Lyso_27 N_Lyso_29 1 0.000000e+00 4.082386e-05 ; 0.430767 -4.082386e-05 7.264498e-01 2.647968e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 226 237 CA_Lyso_27 CA_Lyso_29 1 0.000000e+00 1.410917e-04 ; 0.477667 -1.410917e-04 8.860294e-01 2.623638e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 238 + CA_Lyso_27 CB_Lyso_29 1 0.000000e+00 5.619521e-05 ; 0.442393 -5.619521e-05 0.000000e+00 1.852967e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 239 + CA_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.763711e-05 ; 0.416989 -2.763711e-05 0.000000e+00 1.232328e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 240 + CA_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.682950e-05 ; 0.400104 -1.682950e-05 0.000000e+00 4.384159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 241 + CA_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.503127e-05 ; 0.396354 -1.503127e-05 0.000000e+00 3.265913e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 242 CA_Lyso_27 C_Lyso_29 1 0.000000e+00 1.934456e-05 ; 0.404775 -1.934456e-05 2.014066e-02 1.524736e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 243 + CA_Lyso_27 O_Lyso_29 1 0.000000e+00 2.232358e-06 ; 0.338114 -2.232358e-06 0.000000e+00 2.330896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 244 CA_Lyso_27 N_Lyso_30 1 8.401837e-03 8.336281e-05 ; 0.463553 2.116977e-01 4.118582e-01 7.008032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 226 245 CA_Lyso_27 CA_Lyso_30 1 1.608001e-02 2.767262e-04 ; 0.508113 2.335944e-01 8.043394e-01 8.980430e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 246 CA_Lyso_27 C_Lyso_30 1 1.624302e-02 2.147856e-04 ; 0.486284 3.070921e-01 5.308714e-01 3.732200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 247 @@ -22278,11 +24025,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 CA_Lyso_31 1 1.248930e-02 1.146931e-04 ; 0.457615 3.400000e-01 1.000000e+00 8.248000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 250 CA_Lyso_27 CB_Lyso_31 1 8.121512e-03 5.666740e-05 ; 0.437135 2.909916e-01 1.000000e+00 3.699910e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 251 CA_Lyso_27 CG_Lyso_31 1 1.125575e-02 1.691463e-04 ; 0.496762 1.872521e-01 5.290418e-02 8.598475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 252 - CA_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.183976e-05 ; 0.388549 -1.183976e-05 4.648475e-04 1.626615e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 253 + CA_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.012144e-05 ; 0.383504 -1.012144e-05 4.648475e-04 1.626615e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 253 CA_Lyso_27 CD2_Lyso_31 1 8.795748e-03 1.291847e-04 ; 0.494868 1.497181e-01 4.329516e-02 2.428002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 254 + CA_Lyso_27 CE1_Lyso_31 1 0.000000e+00 1.427752e-05 ; 0.394658 -1.427752e-05 0.000000e+00 2.663505e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 255 + CA_Lyso_27 NE2_Lyso_31 1 0.000000e+00 1.046228e-05 ; 0.384564 -1.046228e-05 0.000000e+00 2.035832e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 256 CA_Lyso_27 C_Lyso_31 1 1.082518e-02 8.616832e-05 ; 0.446840 3.399871e-01 9.997525e-01 2.526250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 257 CA_Lyso_27 O_Lyso_31 1 2.989451e-03 6.571189e-06 ; 0.360586 3.400000e-01 1.000000e+00 1.518475e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 258 CA_Lyso_27 CA_Lyso_32 1 2.192692e-02 7.705001e-04 ; 0.572312 1.559993e-01 2.899419e-02 2.838500e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 260 + CA_Lyso_27 CG_Lyso_32 1 0.000000e+00 2.252240e-05 ; 0.409938 -2.252240e-05 0.000000e+00 6.108967e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 262 + CA_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.133344e-05 ; 0.387136 -1.133344e-05 0.000000e+00 5.977397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 263 + CA_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.133344e-05 ; 0.387136 -1.133344e-05 0.000000e+00 5.977397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 264 CA_Lyso_27 CA_Lyso_33 1 9.280565e-03 2.782994e-04 ; 0.557386 7.737070e-02 6.385785e-03 1.371625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 268 CA_Lyso_27 CB_Lyso_33 1 1.360738e-02 2.605494e-04 ; 0.517233 1.776639e-01 4.399077e-02 1.359750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 269 CA_Lyso_27 CG_Lyso_33 1 1.372843e-02 1.411021e-04 ; 0.466286 3.339245e-01 9.953576e-01 1.612060e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 270 @@ -22291,24 +24043,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 CG_Lyso_46 1 2.057511e-02 7.075255e-04 ; 0.570252 1.495830e-01 2.562655e-02 5.003250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 363 CA_Lyso_27 CD1_Lyso_46 1 1.908410e-02 3.426574e-04 ; 0.511719 2.657193e-01 2.394628e-01 5.015250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 364 CA_Lyso_27 CD2_Lyso_46 1 1.908410e-02 3.426574e-04 ; 0.511719 2.657193e-01 2.394628e-01 5.015250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 365 - CA_Lyso_27 CB_Lyso_58 1 0.000000e+00 1.553390e-04 ; 0.481512 -1.553390e-04 1.850000e-07 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 449 CA_Lyso_27 CG1_Lyso_58 1 2.347287e-02 5.334111e-04 ; 0.532210 2.582322e-01 2.073330e-01 1.684500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 450 CA_Lyso_27 CD_Lyso_58 1 1.930043e-02 2.801871e-04 ; 0.493909 3.323730e-01 8.634989e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 452 - CA_Lyso_27 CG_Lyso_66 1 0.000000e+00 7.404687e-05 ; 0.452681 -7.404687e-05 6.174475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 514 CA_Lyso_27 CD1_Lyso_66 1 1.562129e-02 2.585634e-04 ; 0.504826 2.359428e-01 1.350196e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 515 CA_Lyso_27 CD2_Lyso_66 1 1.562129e-02 2.585634e-04 ; 0.504826 2.359428e-01 1.350196e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 516 CB_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.625165e-05 ; 0.398941 -1.625165e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 234 CB_Lyso_27 C_Lyso_28 1 0.000000e+00 3.362267e-05 ; 0.423857 -3.362267e-05 8.289892e-01 6.775841e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 235 - CB_Lyso_27 CA_Lyso_30 1 0.000000e+00 3.868476e-05 ; 0.428840 -3.868476e-05 3.415750e-05 1.773907e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 246 + CB_Lyso_27 O_Lyso_28 1 0.000000e+00 4.700786e-06 ; 0.359761 -4.700786e-06 0.000000e+00 4.171741e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 236 + CB_Lyso_27 N_Lyso_29 1 0.000000e+00 6.947751e-06 ; 0.371667 -6.947751e-06 0.000000e+00 1.338457e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 237 + CB_Lyso_27 CA_Lyso_29 1 0.000000e+00 5.724727e-05 ; 0.443077 -5.724727e-05 0.000000e+00 1.443507e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 238 + CB_Lyso_27 CB_Lyso_29 1 0.000000e+00 6.101971e-05 ; 0.445440 -6.101971e-05 0.000000e+00 1.085527e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 239 + CB_Lyso_27 CG1_Lyso_29 1 0.000000e+00 3.733669e-05 ; 0.427574 -3.733669e-05 0.000000e+00 7.939187e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 240 + CB_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.513391e-05 ; 0.413703 -2.513391e-05 0.000000e+00 2.757779e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 241 + CB_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.067387e-05 ; 0.407023 -2.067387e-05 0.000000e+00 3.653233e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 242 + CB_Lyso_27 C_Lyso_29 1 0.000000e+00 7.601569e-06 ; 0.374463 -7.601569e-06 0.000000e+00 3.258854e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 243 + CB_Lyso_27 O_Lyso_29 1 0.000000e+00 4.712016e-06 ; 0.359833 -4.712016e-06 0.000000e+00 4.413637e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 244 + CB_Lyso_27 N_Lyso_30 1 0.000000e+00 3.751723e-06 ; 0.353063 -3.751723e-06 0.000000e+00 9.976255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 245 + CB_Lyso_27 CA_Lyso_30 1 0.000000e+00 2.048870e-05 ; 0.406717 -2.048870e-05 3.415750e-05 1.773907e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 246 + CB_Lyso_27 C_Lyso_30 1 0.000000e+00 1.405045e-05 ; 0.394131 -1.405045e-05 0.000000e+00 2.376953e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 247 + CB_Lyso_27 O_Lyso_30 1 0.000000e+00 4.738258e-06 ; 0.359999 -4.738258e-06 0.000000e+00 3.619607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 248 CB_Lyso_27 N_Lyso_31 1 8.789080e-03 1.028013e-04 ; 0.476441 1.878574e-01 5.352403e-02 1.499675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 249 CB_Lyso_27 CA_Lyso_31 1 2.058120e-02 3.517623e-04 ; 0.507532 3.010453e-01 9.997871e-01 3.048457e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 250 CB_Lyso_27 CB_Lyso_31 1 9.985011e-03 9.228611e-05 ; 0.458105 2.700852e-01 9.995979e-01 5.530072e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 251 CB_Lyso_27 CG_Lyso_31 1 1.367758e-02 1.921344e-04 ; 0.491209 2.434185e-01 1.644976e-01 1.520260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 252 CB_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.028650e-05 ; 0.384022 -1.028650e-05 2.462707e-03 3.099297e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 227 253 CB_Lyso_27 CD2_Lyso_31 1 1.117567e-02 1.343700e-04 ; 0.478635 2.323727e-01 3.251061e-01 3.716147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 254 + CB_Lyso_27 CE1_Lyso_31 1 0.000000e+00 1.546201e-05 ; 0.397288 -1.546201e-05 0.000000e+00 4.822960e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 255 + CB_Lyso_27 NE2_Lyso_31 1 0.000000e+00 1.143562e-05 ; 0.387426 -1.143562e-05 0.000000e+00 3.864090e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 227 256 CB_Lyso_27 C_Lyso_31 1 1.608353e-02 2.004094e-04 ; 0.481492 3.226892e-01 7.166941e-01 2.023750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 257 CB_Lyso_27 O_Lyso_31 1 5.171349e-03 1.968127e-05 ; 0.395131 3.396993e-01 9.942295e-01 4.973175e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 258 - CB_Lyso_27 N_Lyso_33 1 0.000000e+00 8.027776e-06 ; 0.376169 -8.027776e-06 9.745225e-04 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 267 + CB_Lyso_27 CG_Lyso_32 1 0.000000e+00 2.635288e-05 ; 0.415339 -2.635288e-05 0.000000e+00 8.463167e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 262 + CB_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.129378e-05 ; 0.387023 -1.129378e-05 0.000000e+00 7.921597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 263 + CB_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.129378e-05 ; 0.387023 -1.129378e-05 0.000000e+00 7.921597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 264 CB_Lyso_27 CA_Lyso_33 1 2.827757e-02 8.516920e-04 ; 0.557793 2.347153e-01 1.318679e-01 2.336725e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 268 CB_Lyso_27 CB_Lyso_33 1 2.175713e-02 3.763281e-04 ; 0.508543 3.144680e-01 6.118290e-01 2.720000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 269 CB_Lyso_27 CG_Lyso_33 1 5.241003e-03 2.182161e-05 ; 0.401093 3.146893e-01 9.999779e-01 2.344987e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 270 @@ -22319,14 +24085,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_27 CG_Lyso_46 1 1.782015e-02 2.335166e-04 ; 0.485550 3.399735e-01 9.994901e-01 5.002750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 363 CB_Lyso_27 CD1_Lyso_46 1 5.273218e-03 2.044683e-05 ; 0.396362 3.399894e-01 9.997968e-01 7.450750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 364 CB_Lyso_27 CD2_Lyso_46 1 5.273218e-03 2.044683e-05 ; 0.396362 3.399894e-01 9.997968e-01 7.450750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 365 - CB_Lyso_27 CG1_Lyso_50 1 0.000000e+00 4.024288e-05 ; 0.430253 -4.024288e-05 2.545600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 393 - CB_Lyso_27 CD_Lyso_50 1 0.000000e+00 3.233495e-05 ; 0.422480 -3.233495e-05 1.347675e-04 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 395 CB_Lyso_27 CB_Lyso_58 1 3.670472e-02 1.077160e-03 ; 0.555384 3.126826e-01 5.911658e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 449 CB_Lyso_27 CG1_Lyso_58 1 1.495254e-02 1.645974e-04 ; 0.471648 3.395838e-01 9.920228e-01 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 450 CB_Lyso_27 CG2_Lyso_58 1 1.878553e-02 3.113497e-04 ; 0.504937 2.833600e-01 3.362493e-01 2.745000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 451 CB_Lyso_27 CD_Lyso_58 1 6.896158e-03 3.497134e-05 ; 0.414493 3.399712e-01 9.994462e-01 4.998000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 452 - CB_Lyso_27 CA_Lyso_63 1 0.000000e+00 7.080282e-05 ; 0.450994 -7.080282e-05 8.535050e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 489 - CB_Lyso_27 CB_Lyso_63 1 0.000000e+00 3.432672e-05 ; 0.424590 -3.432672e-05 7.783500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 490 CB_Lyso_27 CG_Lyso_66 1 3.452715e-02 1.084674e-03 ; 0.561724 2.747656e-01 2.849953e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 514 CB_Lyso_27 CD1_Lyso_66 1 9.204424e-03 7.957261e-05 ; 0.453031 2.661764e-01 2.415787e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 515 CB_Lyso_27 CD2_Lyso_66 1 9.204424e-03 7.957261e-05 ; 0.453031 2.661764e-01 2.415787e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 516 @@ -22334,18 +24096,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_27 N_Lyso_28 1 0.000000e+00 1.106214e-06 ; 0.318899 -1.106214e-06 9.999859e-01 9.880646e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 233 CG1_Lyso_27 CA_Lyso_28 1 0.000000e+00 6.205556e-06 ; 0.368184 -6.205556e-06 9.999781e-01 4.690820e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 234 CG1_Lyso_27 C_Lyso_28 1 0.000000e+00 1.153499e-04 ; 0.469715 -1.153499e-04 7.126740e-03 1.630136e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 235 - CG1_Lyso_27 CA_Lyso_33 1 0.000000e+00 4.628629e-05 ; 0.435299 -4.628629e-05 7.345750e-05 2.819350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 268 + CG1_Lyso_27 O_Lyso_28 1 0.000000e+00 4.463826e-06 ; 0.358214 -4.463826e-06 0.000000e+00 1.409876e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 236 + CG1_Lyso_27 N_Lyso_29 1 0.000000e+00 3.529343e-06 ; 0.351270 -3.529343e-06 0.000000e+00 3.620913e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 237 + CG1_Lyso_27 CA_Lyso_29 1 0.000000e+00 2.648027e-05 ; 0.415506 -2.648027e-05 0.000000e+00 5.766787e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 238 + CG1_Lyso_27 CB_Lyso_29 1 0.000000e+00 3.569366e-05 ; 0.425974 -3.569366e-05 0.000000e+00 4.155815e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 239 + CG1_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.072661e-05 ; 0.407109 -2.072661e-05 0.000000e+00 3.308463e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 240 + CG1_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.347809e-05 ; 0.392768 -1.347809e-05 0.000000e+00 1.416121e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 241 + CG1_Lyso_27 CD_Lyso_29 1 0.000000e+00 9.007153e-06 ; 0.379795 -9.007153e-06 0.000000e+00 1.828504e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 242 + CG1_Lyso_27 C_Lyso_29 1 0.000000e+00 3.656160e-06 ; 0.352305 -3.656160e-06 0.000000e+00 1.776788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 243 + CG1_Lyso_27 O_Lyso_29 1 0.000000e+00 5.101980e-06 ; 0.362225 -5.101980e-06 0.000000e+00 2.202319e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 244 + CG1_Lyso_27 N_Lyso_30 1 0.000000e+00 4.405567e-06 ; 0.357822 -4.405567e-06 0.000000e+00 5.278055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 245 + CG1_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.051953e-05 ; 0.384739 -1.051953e-05 0.000000e+00 1.194476e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 246 + CG1_Lyso_27 C_Lyso_30 1 0.000000e+00 6.759315e-06 ; 0.370816 -6.759315e-06 0.000000e+00 2.235837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 247 + CG1_Lyso_27 O_Lyso_30 1 0.000000e+00 2.224875e-06 ; 0.338020 -2.224875e-06 0.000000e+00 2.841545e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 248 + CG1_Lyso_27 CA_Lyso_31 1 0.000000e+00 3.449613e-05 ; 0.424764 -3.449613e-05 0.000000e+00 2.501550e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 250 + CG1_Lyso_27 ND1_Lyso_31 1 0.000000e+00 5.049046e-06 ; 0.361910 -5.049046e-06 0.000000e+00 1.959380e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 228 253 + CG1_Lyso_27 CD2_Lyso_31 1 0.000000e+00 6.883827e-06 ; 0.371381 -6.883827e-06 0.000000e+00 2.542702e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 254 + CG1_Lyso_27 CE1_Lyso_31 1 0.000000e+00 7.218545e-06 ; 0.372853 -7.218545e-06 0.000000e+00 3.592920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 255 + CG1_Lyso_27 NE2_Lyso_31 1 0.000000e+00 5.377409e-06 ; 0.363815 -5.377409e-06 0.000000e+00 3.059057e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 228 256 + CG1_Lyso_27 CG_Lyso_32 1 0.000000e+00 3.761704e-05 ; 0.427841 -3.761704e-05 0.000000e+00 4.752772e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 262 + CG1_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.360875e-05 ; 0.393084 -1.360875e-05 0.000000e+00 4.719195e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 263 + CG1_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.360875e-05 ; 0.393084 -1.360875e-05 0.000000e+00 4.719195e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 264 CG1_Lyso_27 CG_Lyso_33 1 1.920339e-02 2.921159e-04 ; 0.497771 3.156026e-01 8.257141e-01 1.902600e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 270 CG1_Lyso_27 CD1_Lyso_33 1 8.789745e-03 6.154928e-05 ; 0.437396 3.138121e-01 9.139643e-01 2.179770e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 271 CG1_Lyso_27 CD2_Lyso_33 1 8.789745e-03 6.154928e-05 ; 0.437396 3.138121e-01 9.139643e-01 2.179770e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 272 - CG1_Lyso_27 CA_Lyso_46 1 0.000000e+00 3.772151e-05 ; 0.427940 -3.772151e-05 4.275450e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 361 CG1_Lyso_27 CB_Lyso_46 1 1.405273e-02 2.177189e-04 ; 0.499293 2.267594e-01 1.131492e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 362 CG1_Lyso_27 CG_Lyso_46 1 1.093902e-02 8.839628e-05 ; 0.447963 3.384252e-01 9.701515e-01 4.967250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 363 CG1_Lyso_27 CD1_Lyso_46 1 3.438638e-03 8.741095e-06 ; 0.369428 3.381793e-01 9.655712e-01 4.996500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 364 CG1_Lyso_27 CD2_Lyso_46 1 3.438638e-03 8.741095e-06 ; 0.369428 3.381793e-01 9.655712e-01 4.996500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 365 - CG1_Lyso_27 CG1_Lyso_50 1 0.000000e+00 1.794399e-05 ; 0.402247 -1.794399e-05 4.984175e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 393 - CG1_Lyso_27 CD_Lyso_50 1 0.000000e+00 1.393751e-05 ; 0.393866 -1.393751e-05 3.650075e-04 1.497250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 395 - CG1_Lyso_27 CA_Lyso_56 1 0.000000e+00 1.782892e-05 ; 0.402032 -1.782892e-05 5.233250e-04 2.564000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 437 CG1_Lyso_27 C_Lyso_56 1 4.371836e-03 4.651559e-05 ; 0.468982 1.027234e-01 1.040126e-02 2.800000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 438 CG1_Lyso_27 O_Lyso_56 1 5.041103e-03 2.542924e-05 ; 0.414128 2.498376e-01 1.764068e-01 1.415000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 439 CG1_Lyso_27 CA_Lyso_57 1 2.183388e-02 4.703662e-04 ; 0.527494 2.533762e-01 1.888370e-01 2.361500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 441 @@ -22356,7 +24134,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_27 CG2_Lyso_58 1 7.085238e-03 3.738214e-05 ; 0.417239 3.357259e-01 9.210455e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 451 CG1_Lyso_27 CD_Lyso_58 1 1.665870e-03 2.040531e-06 ; 0.327102 3.400000e-01 1.000000e+00 2.498500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 452 CG1_Lyso_27 CA_Lyso_63 1 9.970495e-03 2.257573e-04 ; 0.531889 1.100859e-01 1.198434e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 489 - CG1_Lyso_27 CB_Lyso_66 1 0.000000e+00 1.716786e-05 ; 0.400768 -1.716786e-05 6.925200e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 513 CG1_Lyso_27 CG_Lyso_66 1 1.294319e-02 2.689584e-04 ; 0.524333 1.557176e-01 2.883749e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 514 CG1_Lyso_27 CD1_Lyso_66 1 8.464639e-03 6.246336e-05 ; 0.441235 2.867686e-01 3.590431e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 515 CG1_Lyso_27 CD2_Lyso_66 1 8.464639e-03 6.246336e-05 ; 0.441235 2.867686e-01 3.590431e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 516 @@ -22364,6 +24141,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 N_Lyso_28 1 0.000000e+00 4.915729e-06 ; 0.361104 -4.915729e-06 1.000000e+00 9.828712e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 233 CG2_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.084124e-05 ; 0.385706 -1.084124e-05 9.999975e-01 6.945225e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 234 CG2_Lyso_27 C_Lyso_28 1 0.000000e+00 4.991288e-06 ; 0.361563 -4.991288e-06 1.534312e-03 3.252869e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 235 + CG2_Lyso_27 O_Lyso_28 1 0.000000e+00 3.974455e-06 ; 0.354764 -3.974455e-06 0.000000e+00 2.669288e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 236 + CG2_Lyso_27 N_Lyso_29 1 0.000000e+00 3.460274e-06 ; 0.350692 -3.460274e-06 0.000000e+00 7.861450e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 237 + CG2_Lyso_27 CA_Lyso_29 1 0.000000e+00 2.524914e-05 ; 0.413860 -2.524914e-05 0.000000e+00 1.097326e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 238 + CG2_Lyso_27 CB_Lyso_29 1 0.000000e+00 3.823514e-05 ; 0.428422 -3.823514e-05 0.000000e+00 8.151043e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 239 + CG2_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.681459e-05 ; 0.415940 -2.681459e-05 0.000000e+00 6.368065e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 240 + CG2_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.337344e-05 ; 0.411207 -2.337344e-05 0.000000e+00 2.815975e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 241 + CG2_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.306536e-05 ; 0.391751 -1.306536e-05 0.000000e+00 3.661045e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 242 + CG2_Lyso_27 C_Lyso_29 1 0.000000e+00 3.757215e-06 ; 0.353106 -3.757215e-06 0.000000e+00 4.011399e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 243 + CG2_Lyso_27 O_Lyso_29 1 0.000000e+00 4.663748e-06 ; 0.359524 -4.663748e-06 0.000000e+00 4.256398e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 244 + CG2_Lyso_27 N_Lyso_30 1 0.000000e+00 3.112928e-06 ; 0.347614 -3.112928e-06 0.000000e+00 1.250462e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 245 + CG2_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.686918e-05 ; 0.400182 -1.686918e-05 0.000000e+00 2.171323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 246 + CG2_Lyso_27 C_Lyso_30 1 0.000000e+00 5.660916e-06 ; 0.365376 -5.660916e-06 0.000000e+00 5.255780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 247 + CG2_Lyso_27 O_Lyso_30 1 0.000000e+00 3.216512e-06 ; 0.348564 -3.216512e-06 0.000000e+00 6.706730e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 248 CG2_Lyso_27 N_Lyso_31 1 5.994743e-03 4.027763e-05 ; 0.434392 2.230577e-01 1.053698e-01 9.896100e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 249 CG2_Lyso_27 CA_Lyso_31 1 7.363491e-03 5.134883e-05 ; 0.437094 2.639836e-01 9.992105e-01 6.216607e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 250 CG2_Lyso_27 CB_Lyso_31 1 2.194735e-03 4.664360e-06 ; 0.358565 2.581739e-01 1.000000e+00 6.957422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 251 @@ -22374,9 +24164,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 NE2_Lyso_31 1 3.899155e-03 2.582218e-05 ; 0.433348 1.471933e-01 8.516185e-02 5.013660e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 229 256 CG2_Lyso_27 C_Lyso_31 1 7.145172e-03 3.930698e-05 ; 0.420155 3.247100e-01 7.451131e-01 8.064425e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 257 CG2_Lyso_27 O_Lyso_31 1 2.196494e-03 3.579339e-06 ; 0.343041 3.369747e-01 9.434471e-01 1.413157e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 258 - CG2_Lyso_27 N_Lyso_32 1 0.000000e+00 3.255598e-06 ; 0.348915 -3.255598e-06 4.241875e-04 3.424550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 259 CG2_Lyso_27 CA_Lyso_32 1 6.001473e-03 1.171758e-04 ; 0.518916 7.684538e-02 7.500110e-03 1.709515e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 260 - CG2_Lyso_27 C_Lyso_32 1 0.000000e+00 4.761413e-06 ; 0.360145 -4.761413e-06 1.372172e-03 1.546050e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 265 + CG2_Lyso_27 CB_Lyso_32 1 0.000000e+00 1.203274e-05 ; 0.389072 -1.203274e-05 0.000000e+00 1.928167e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 261 + CG2_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.265970e-05 ; 0.390723 -1.265970e-05 0.000000e+00 8.332847e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 262 + CG2_Lyso_27 CD1_Lyso_32 1 0.000000e+00 9.288661e-06 ; 0.380770 -9.288661e-06 0.000000e+00 7.611160e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 263 + CG2_Lyso_27 CD2_Lyso_32 1 0.000000e+00 9.288661e-06 ; 0.380770 -9.288661e-06 0.000000e+00 7.611160e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 264 CG2_Lyso_27 CA_Lyso_33 1 1.533727e-02 2.467535e-04 ; 0.502442 2.383267e-01 1.413577e-01 3.575325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 268 CG2_Lyso_27 CB_Lyso_33 1 1.047566e-02 9.804752e-05 ; 0.459067 2.798122e-01 3.140595e-01 5.178250e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 269 CG2_Lyso_27 CG_Lyso_33 1 2.964164e-03 7.209021e-06 ; 0.366715 3.046969e-01 9.999870e-01 2.842175e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 270 @@ -22387,15 +24179,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 CG_Lyso_46 1 1.307863e-02 1.258593e-04 ; 0.461198 3.397653e-01 9.954933e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 363 CG2_Lyso_27 CD1_Lyso_46 1 2.565317e-03 4.838861e-06 ; 0.351507 3.400000e-01 9.999999e-01 6.031000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 364 CG2_Lyso_27 CD2_Lyso_46 1 2.565317e-03 4.838861e-06 ; 0.351507 3.400000e-01 9.999999e-01 6.031000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 365 - CG2_Lyso_27 CG1_Lyso_50 1 0.000000e+00 1.250655e-05 ; 0.390327 -1.250655e-05 8.227125e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 393 CG2_Lyso_27 CD_Lyso_50 1 2.958104e-03 3.064040e-05 ; 0.466889 7.139578e-02 5.692225e-03 7.325000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 395 CG2_Lyso_27 CB_Lyso_58 1 1.909407e-02 3.430335e-04 ; 0.511768 2.657054e-01 2.393989e-01 2.351250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 449 CG2_Lyso_27 CG1_Lyso_58 1 1.022952e-02 8.176938e-05 ; 0.447153 3.199335e-01 6.796808e-01 3.678250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 450 CG2_Lyso_27 CG2_Lyso_58 1 9.990979e-03 9.683898e-05 ; 0.461750 2.576949e-01 2.052007e-01 2.465250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 451 CG2_Lyso_27 CD_Lyso_58 1 2.932554e-03 6.347188e-06 ; 0.359658 3.387276e-01 9.758126e-01 4.994500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 452 CG2_Lyso_27 CA_Lyso_63 1 1.032457e-02 2.045109e-04 ; 0.520165 1.303068e-01 1.768480e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 489 - CG2_Lyso_27 CB_Lyso_63 1 0.000000e+00 1.198890e-05 ; 0.388954 -1.198890e-05 1.088725e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 490 - CG2_Lyso_27 CA_Lyso_66 1 0.000000e+00 3.080548e-05 ; 0.420777 -3.080548e-05 2.054275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 512 CG2_Lyso_27 CB_Lyso_66 1 1.241517e-02 1.341668e-04 ; 0.470199 2.872104e-01 3.621083e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 513 CG2_Lyso_27 CG_Lyso_66 1 1.237622e-02 1.138234e-04 ; 0.457728 3.364223e-01 9.334718e-01 2.429500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 514 CG2_Lyso_27 CD1_Lyso_66 1 1.228403e-03 1.348926e-06 ; 0.321199 2.796619e-01 3.131530e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 515 @@ -22404,15 +24193,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_27 O_Lyso_27 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.029347e-03 2.468559e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 232 CD_Lyso_27 N_Lyso_28 1 3.577736e-04 4.525373e-07 ; 0.328857 7.071348e-02 9.943119e-01 2.550187e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 233 CD_Lyso_27 CA_Lyso_28 1 2.834404e-03 1.968253e-05 ; 0.436787 1.020429e-01 5.799435e-01 8.139846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 234 + CD_Lyso_27 C_Lyso_28 1 0.000000e+00 2.811148e-06 ; 0.344673 -2.811148e-06 0.000000e+00 2.579995e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 235 + CD_Lyso_27 O_Lyso_28 1 0.000000e+00 2.500820e-06 ; 0.341329 -2.500820e-06 0.000000e+00 5.484613e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 236 + CD_Lyso_27 N_Lyso_29 1 0.000000e+00 1.415674e-06 ; 0.325522 -1.415674e-06 0.000000e+00 9.795800e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 237 + CD_Lyso_27 CA_Lyso_29 1 0.000000e+00 1.444729e-05 ; 0.395047 -1.444729e-05 0.000000e+00 2.554550e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 238 + CD_Lyso_27 CB_Lyso_29 1 0.000000e+00 2.384789e-05 ; 0.411896 -2.384789e-05 0.000000e+00 3.088701e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 239 + CD_Lyso_27 CG1_Lyso_29 1 0.000000e+00 1.258918e-05 ; 0.390541 -1.258918e-05 0.000000e+00 2.555618e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 240 + CD_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.214729e-05 ; 0.389380 -1.214729e-05 0.000000e+00 1.128797e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 241 + CD_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.011816e-05 ; 0.383494 -1.011816e-05 0.000000e+00 1.768353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 242 + CD_Lyso_27 C_Lyso_29 1 0.000000e+00 2.175771e-06 ; 0.337392 -2.175771e-06 0.000000e+00 9.750262e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 243 + CD_Lyso_27 O_Lyso_29 1 0.000000e+00 3.323523e-06 ; 0.349516 -3.323523e-06 0.000000e+00 1.670420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 244 + CD_Lyso_27 N_Lyso_30 1 0.000000e+00 3.159229e-06 ; 0.348042 -3.159229e-06 0.000000e+00 3.889315e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 245 + CD_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.324505e-05 ; 0.392197 -1.324505e-05 0.000000e+00 1.171702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 246 + CD_Lyso_27 C_Lyso_30 1 0.000000e+00 5.222728e-06 ; 0.362932 -5.222728e-06 0.000000e+00 2.865470e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 247 + CD_Lyso_27 O_Lyso_30 1 0.000000e+00 1.685793e-06 ; 0.330294 -1.685793e-06 0.000000e+00 3.177550e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 248 + CD_Lyso_27 CA_Lyso_31 1 0.000000e+00 2.768911e-05 ; 0.417054 -2.768911e-05 0.000000e+00 4.281325e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 250 + CD_Lyso_27 CB_Lyso_31 1 0.000000e+00 1.344968e-05 ; 0.392699 -1.344968e-05 0.000000e+00 4.311557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 251 + CD_Lyso_27 CG_Lyso_31 1 0.000000e+00 5.164602e-06 ; 0.362593 -5.164602e-06 0.000000e+00 2.643930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 252 + CD_Lyso_27 ND1_Lyso_31 1 0.000000e+00 4.104944e-06 ; 0.355721 -4.104944e-06 0.000000e+00 3.619760e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 230 253 + CD_Lyso_27 CD2_Lyso_31 1 0.000000e+00 5.601142e-06 ; 0.365053 -5.601142e-06 0.000000e+00 4.838392e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 254 + CD_Lyso_27 CE1_Lyso_31 1 0.000000e+00 5.935465e-06 ; 0.366821 -5.935465e-06 0.000000e+00 6.184960e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 255 + CD_Lyso_27 NE2_Lyso_31 1 0.000000e+00 4.314818e-06 ; 0.357202 -4.314818e-06 0.000000e+00 5.301572e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 230 256 + CD_Lyso_27 CA_Lyso_32 1 0.000000e+00 2.445834e-05 ; 0.412764 -2.445834e-05 0.000000e+00 1.757370e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 260 + CD_Lyso_27 CB_Lyso_32 1 0.000000e+00 1.207537e-05 ; 0.389187 -1.207537e-05 0.000000e+00 1.975422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 261 + CD_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.850403e-05 ; 0.403279 -1.850403e-05 0.000000e+00 7.191445e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 262 + CD_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.293919e-05 ; 0.391434 -1.293919e-05 0.000000e+00 6.260290e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 263 + CD_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.293919e-05 ; 0.391434 -1.293919e-05 0.000000e+00 6.260290e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 264 CD_Lyso_27 CG_Lyso_33 1 1.621221e-02 2.798329e-04 ; 0.508366 2.348150e-01 3.244279e-01 3.538147e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 270 CD_Lyso_27 CD1_Lyso_33 1 7.574283e-03 5.119728e-05 ; 0.434828 2.801406e-01 7.279049e-01 3.318540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 271 CD_Lyso_27 CD2_Lyso_33 1 7.574283e-03 5.119728e-05 ; 0.434828 2.801406e-01 7.279049e-01 3.318540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 272 - CD_Lyso_27 CA_Lyso_46 1 0.000000e+00 2.875445e-05 ; 0.418368 -2.875445e-05 3.615450e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 361 CD_Lyso_27 CB_Lyso_46 1 1.308313e-02 1.677038e-04 ; 0.483770 2.551645e-01 1.954483e-01 1.472000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 362 CD_Lyso_27 CG_Lyso_46 1 7.271205e-03 3.911346e-05 ; 0.418588 3.379298e-01 9.609478e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 363 CD_Lyso_27 CD1_Lyso_46 1 1.573402e-03 1.821041e-06 ; 0.324026 3.398597e-01 9.973043e-01 2.497500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 364 CD_Lyso_27 CD2_Lyso_46 1 1.573402e-03 1.821041e-06 ; 0.324026 3.398597e-01 9.973043e-01 2.497500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 365 - CD_Lyso_27 CB_Lyso_54 1 0.000000e+00 3.079670e-05 ; 0.420767 -3.079670e-05 2.059250e-04 5.001750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 423 CD_Lyso_27 CA_Lyso_56 1 1.076956e-02 9.659733e-05 ; 0.455821 3.001725e-01 4.646890e-01 5.281750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 437 CD_Lyso_27 C_Lyso_56 1 4.764674e-03 1.759236e-05 ; 0.393141 3.226133e-01 7.156485e-01 2.565750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 438 CD_Lyso_27 O_Lyso_56 1 1.383940e-03 1.427721e-06 ; 0.317874 3.353750e-01 9.148489e-01 2.500000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 439 @@ -22431,24 +24244,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_27 O_Lyso_28 1 0.000000e+00 2.445375e-06 ; 0.340692 -2.445375e-06 1.000000e+00 8.954613e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 236 C_Lyso_27 N_Lyso_29 1 0.000000e+00 3.456498e-06 ; 0.350660 -3.456498e-06 9.999776e-01 9.230284e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 237 C_Lyso_27 CA_Lyso_29 1 0.000000e+00 7.375416e-06 ; 0.373521 -7.375416e-06 1.000000e+00 6.095742e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 238 - C_Lyso_27 CB_Lyso_29 1 0.000000e+00 1.593500e-05 ; 0.398287 -1.593500e-05 1.142825e-04 1.647605e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 239 + C_Lyso_27 CB_Lyso_29 1 0.000000e+00 1.087916e-05 ; 0.385818 -1.087916e-05 1.142825e-04 1.647605e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 239 + C_Lyso_27 CG1_Lyso_29 1 0.000000e+00 5.107529e-06 ; 0.362258 -5.107529e-06 0.000000e+00 9.975345e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 240 + C_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.987545e-06 ; 0.346425 -2.987545e-06 0.000000e+00 3.468944e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 241 + C_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.373080e-06 ; 0.339841 -2.373080e-06 0.000000e+00 1.324100e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 242 C_Lyso_27 C_Lyso_29 1 3.646876e-03 1.921009e-05 ; 0.417127 1.730822e-01 8.632165e-01 3.087995e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 243 - C_Lyso_27 O_Lyso_29 1 0.000000e+00 7.102376e-07 ; 0.307339 -7.102376e-07 1.944175e-04 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 244 + C_Lyso_27 O_Lyso_29 1 0.000000e+00 4.570666e-07 ; 0.296255 -4.570666e-07 1.944175e-04 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 244 C_Lyso_27 N_Lyso_30 1 2.670400e-03 7.859288e-06 ; 0.378560 2.268346e-01 9.377174e-01 1.192398e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 245 C_Lyso_27 CA_Lyso_30 1 6.878578e-03 4.922266e-05 ; 0.438980 2.403103e-01 8.688943e-01 8.525122e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 246 C_Lyso_27 C_Lyso_30 1 7.424629e-03 4.653167e-05 ; 0.429384 2.961699e-01 4.302425e-01 2.323625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 247 C_Lyso_27 N_Lyso_31 1 3.089149e-03 7.016997e-06 ; 0.362565 3.399903e-01 9.998138e-01 4.583000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 249 C_Lyso_27 CA_Lyso_31 1 7.197783e-03 3.809431e-05 ; 0.417456 3.399988e-01 9.999766e-01 5.555950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 250 C_Lyso_27 CB_Lyso_31 1 4.161567e-03 1.370799e-05 ; 0.385732 3.158494e-01 9.999841e-01 2.293235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 251 - C_Lyso_27 CG_Lyso_31 1 0.000000e+00 3.263109e-06 ; 0.348982 -3.263109e-06 2.703950e-04 2.218825e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 252 + C_Lyso_27 CD2_Lyso_31 1 0.000000e+00 2.666655e-06 ; 0.343160 -2.666655e-06 0.000000e+00 1.710315e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 254 + C_Lyso_27 CE1_Lyso_31 1 0.000000e+00 2.652892e-06 ; 0.343013 -2.652892e-06 0.000000e+00 1.652067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 255 C_Lyso_27 C_Lyso_31 1 7.194289e-03 4.754207e-05 ; 0.433193 2.721684e-01 2.711023e-01 3.795750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 257 C_Lyso_27 O_Lyso_31 1 3.912281e-03 1.210636e-05 ; 0.381737 3.160722e-01 6.310095e-01 1.083800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 258 - C_Lyso_27 CG_Lyso_33 1 0.000000e+00 2.003499e-05 ; 0.405959 -2.003499e-05 4.349250e-05 5.389225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 270 - C_Lyso_27 CD1_Lyso_33 1 0.000000e+00 7.960581e-06 ; 0.375906 -7.960581e-06 1.637000e-05 9.328200e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 271 - C_Lyso_27 CD2_Lyso_33 1 0.000000e+00 7.960581e-06 ; 0.375906 -7.960581e-06 1.637000e-05 9.328200e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 272 - C_Lyso_27 CG1_Lyso_58 1 0.000000e+00 8.614965e-06 ; 0.378388 -8.614965e-06 1.365800e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 450 + C_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.443586e-05 ; 0.395021 -1.443586e-05 0.000000e+00 2.883520e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 262 + C_Lyso_27 CD1_Lyso_32 1 0.000000e+00 5.190350e-06 ; 0.362744 -5.190350e-06 0.000000e+00 2.739872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 263 + C_Lyso_27 CD2_Lyso_32 1 0.000000e+00 5.190350e-06 ; 0.362744 -5.190350e-06 0.000000e+00 2.739872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 264 C_Lyso_27 CD_Lyso_58 1 8.548613e-03 6.542883e-05 ; 0.443928 2.792301e-01 3.105613e-01 2.500000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 452 - C_Lyso_27 CG_Lyso_66 1 0.000000e+00 1.734732e-05 ; 0.401115 -1.734732e-05 1.673075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 514 C_Lyso_27 CD1_Lyso_66 1 5.963011e-03 4.414233e-05 ; 0.441467 2.013798e-01 6.943121e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 515 C_Lyso_27 CD2_Lyso_66 1 5.963011e-03 4.414233e-05 ; 0.441467 2.013798e-01 6.943121e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 516 O_Lyso_27 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 232 @@ -22457,6 +24272,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 N_Lyso_29 1 0.000000e+00 5.599322e-07 ; 0.301308 -5.599322e-07 9.999966e-01 4.110458e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 232 237 O_Lyso_27 CA_Lyso_29 1 7.023424e-04 1.589170e-06 ; 0.362329 7.760103e-02 1.000000e+00 2.246417e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 238 O_Lyso_27 CB_Lyso_29 1 0.000000e+00 4.038106e-05 ; 0.430376 -4.038106e-05 1.620588e-02 6.380770e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 239 + O_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.621442e-06 ; 0.342672 -2.621442e-06 0.000000e+00 6.038199e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 232 240 + O_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.265751e-06 ; 0.322499 -1.265751e-06 0.000000e+00 2.559696e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 241 + O_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.131373e-06 ; 0.336813 -2.131373e-06 0.000000e+00 1.770377e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 242 O_Lyso_27 C_Lyso_29 1 1.031466e-03 1.292630e-06 ; 0.328350 2.057670e-01 9.992021e-01 1.905743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 243 O_Lyso_27 O_Lyso_29 1 1.166148e-03 3.047380e-06 ; 0.371132 1.115631e-01 9.829750e-01 1.148716e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 232 244 O_Lyso_27 N_Lyso_30 1 5.192855e-04 3.077179e-07 ; 0.289817 2.190785e-01 9.999232e-01 1.476161e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 232 245 @@ -22467,8 +24285,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 CA_Lyso_31 1 1.379443e-03 1.452627e-06 ; 0.318964 3.274868e-01 1.000000e+00 1.833167e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 250 O_Lyso_27 CB_Lyso_31 1 7.602615e-04 5.007911e-07 ; 0.294973 2.885423e-01 1.000000e+00 3.878470e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 232 251 O_Lyso_27 CG_Lyso_31 1 2.709831e-03 1.045261e-05 ; 0.396017 1.756303e-01 5.311154e-02 1.809052e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 252 + O_Lyso_27 ND1_Lyso_31 1 0.000000e+00 6.748684e-07 ; 0.306033 -6.748684e-07 0.000000e+00 2.306120e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 232 253 + O_Lyso_27 CD2_Lyso_31 1 0.000000e+00 9.199731e-07 ; 0.314037 -9.199731e-07 0.000000e+00 3.008020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 254 + O_Lyso_27 CE1_Lyso_31 1 0.000000e+00 9.219309e-07 ; 0.314093 -9.219309e-07 0.000000e+00 3.054975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 255 + O_Lyso_27 NE2_Lyso_31 1 0.000000e+00 6.947900e-07 ; 0.306776 -6.947900e-07 0.000000e+00 2.836525e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 232 256 O_Lyso_27 C_Lyso_31 1 3.327031e-03 8.206857e-06 ; 0.367581 3.371916e-01 9.473927e-01 2.427125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 257 O_Lyso_27 O_Lyso_31 1 1.573841e-03 2.011798e-06 ; 0.329436 3.078063e-01 9.999981e-01 2.677137e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 232 258 + O_Lyso_27 CG_Lyso_32 1 0.000000e+00 4.392106e-06 ; 0.357731 -4.392106e-06 0.000000e+00 5.817522e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 262 + O_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.784311e-06 ; 0.331861 -1.784311e-06 0.000000e+00 4.877695e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 263 + O_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.784311e-06 ; 0.331861 -1.784311e-06 0.000000e+00 4.877695e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 264 O_Lyso_27 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 266 O_Lyso_27 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 274 O_Lyso_27 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 281 @@ -22645,11 +24470,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 232 1283 O_Lyso_27 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 232 1284 N_Lyso_28 CA_Lyso_29 1 0.000000e+00 1.174627e-05 ; 0.388292 -1.174627e-05 1.000000e+00 9.997853e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 238 - N_Lyso_28 CB_Lyso_29 1 0.000000e+00 1.145211e-05 ; 0.387472 -1.145211e-05 3.107750e-05 2.557028e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 239 + N_Lyso_28 CB_Lyso_29 1 0.000000e+00 7.010121e-06 ; 0.371944 -7.010121e-06 3.107750e-05 2.557028e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 239 + N_Lyso_28 CG1_Lyso_29 1 0.000000e+00 3.161559e-06 ; 0.348063 -3.161559e-06 0.000000e+00 1.474064e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 240 + N_Lyso_28 CG2_Lyso_29 1 0.000000e+00 1.747268e-06 ; 0.331281 -1.747268e-06 0.000000e+00 4.564925e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 241 + N_Lyso_28 CD_Lyso_29 1 0.000000e+00 1.580278e-06 ; 0.328519 -1.580278e-06 0.000000e+00 9.265332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 242 N_Lyso_28 C_Lyso_29 1 0.000000e+00 4.312203e-06 ; 0.357184 -4.312203e-06 2.596291e-02 3.832733e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 243 + N_Lyso_28 O_Lyso_29 1 0.000000e+00 2.114188e-07 ; 0.277819 -2.114188e-07 0.000000e+00 1.263077e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 233 244 N_Lyso_28 N_Lyso_30 1 1.290361e-03 4.823785e-06 ; 0.393955 8.629286e-02 5.029834e-02 9.558872e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 233 245 - N_Lyso_28 CA_Lyso_30 1 0.000000e+00 3.827471e-06 ; 0.353652 -3.827471e-06 1.100565e-03 1.302622e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 246 N_Lyso_28 CB_Lyso_31 1 5.339105e-03 4.026066e-05 ; 0.442828 1.770093e-01 1.076352e-01 3.570200e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 251 + N_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.212285e-06 ; 0.321342 -1.212285e-06 0.000000e+00 2.075225e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 233 253 + N_Lyso_28 CD2_Lyso_31 1 0.000000e+00 1.617388e-06 ; 0.329156 -1.617388e-06 0.000000e+00 2.314400e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 254 + N_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.603815e-06 ; 0.328924 -1.603815e-06 0.000000e+00 2.182060e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 255 + N_Lyso_28 NE2_Lyso_31 1 0.000000e+00 1.176835e-06 ; 0.320548 -1.176835e-06 0.000000e+00 1.695675e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 233 256 + N_Lyso_28 CG_Lyso_32 1 0.000000e+00 8.350589e-06 ; 0.377407 -8.350589e-06 0.000000e+00 2.815490e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 262 + N_Lyso_28 CD1_Lyso_32 1 0.000000e+00 3.074221e-06 ; 0.347252 -3.074221e-06 0.000000e+00 3.175522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 263 + N_Lyso_28 CD2_Lyso_32 1 0.000000e+00 3.074221e-06 ; 0.347252 -3.074221e-06 0.000000e+00 3.175522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 264 N_Lyso_28 CG1_Lyso_58 1 6.468979e-03 4.705837e-05 ; 0.440183 2.223180e-01 1.038807e-01 1.946250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 450 N_Lyso_28 CD_Lyso_58 1 4.621858e-03 1.643076e-05 ; 0.390667 3.250240e-01 7.496290e-01 2.499750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 452 N_Lyso_28 CA_Lyso_63 1 6.401694e-03 7.224358e-05 ; 0.473606 1.418177e-01 2.206970e-02 8.812500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 489 @@ -22664,9 +24499,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_28 O_Lyso_29 1 0.000000e+00 1.963504e-05 ; 0.405278 -1.963504e-05 3.925640e-02 4.422903e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 244 CA_Lyso_28 N_Lyso_30 1 0.000000e+00 6.103295e-06 ; 0.367675 -6.103295e-06 9.699844e-01 3.491641e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 234 245 CA_Lyso_28 CA_Lyso_30 1 0.000000e+00 2.267137e-05 ; 0.410163 -2.267137e-05 2.595314e-01 1.520211e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 246 + CA_Lyso_28 C_Lyso_30 1 0.000000e+00 2.039321e-06 ; 0.335576 -2.039321e-06 0.000000e+00 7.927825e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 247 + CA_Lyso_28 O_Lyso_30 1 0.000000e+00 1.296711e-06 ; 0.323150 -1.296711e-06 0.000000e+00 2.498442e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 248 CA_Lyso_28 N_Lyso_31 1 3.427943e-03 2.714178e-05 ; 0.446444 1.082353e-01 5.633203e-02 7.018372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 234 249 CA_Lyso_28 CA_Lyso_31 1 1.337675e-02 2.953828e-04 ; 0.529670 1.514454e-01 4.178375e-01 2.266640e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 250 CA_Lyso_28 CB_Lyso_31 1 8.424747e-03 1.049349e-04 ; 0.481460 1.690961e-01 7.150409e-01 2.761847e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 251 + CA_Lyso_28 CG_Lyso_31 1 0.000000e+00 3.060704e-06 ; 0.347124 -3.060704e-06 0.000000e+00 1.131369e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 252 + CA_Lyso_28 ND1_Lyso_31 1 0.000000e+00 7.721058e-06 ; 0.374950 -7.721058e-06 0.000000e+00 1.133830e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 234 253 + CA_Lyso_28 CD2_Lyso_31 1 0.000000e+00 7.483700e-06 ; 0.373975 -7.483700e-06 0.000000e+00 1.281646e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 254 + CA_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.081854e-05 ; 0.385639 -1.081854e-05 0.000000e+00 1.115143e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 255 + CA_Lyso_28 NE2_Lyso_31 1 0.000000e+00 4.894757e-06 ; 0.360975 -4.894757e-06 0.000000e+00 9.244067e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 234 256 + CA_Lyso_28 C_Lyso_31 1 0.000000e+00 6.851820e-06 ; 0.371236 -6.851820e-06 0.000000e+00 2.460012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 257 + CA_Lyso_28 O_Lyso_31 1 0.000000e+00 2.390748e-06 ; 0.340051 -2.390748e-06 0.000000e+00 4.868297e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 258 + CA_Lyso_28 CA_Lyso_32 1 0.000000e+00 3.541779e-05 ; 0.425698 -3.541779e-05 0.000000e+00 3.023610e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 260 + CA_Lyso_28 CB_Lyso_32 1 0.000000e+00 1.777679e-05 ; 0.401934 -1.777679e-05 0.000000e+00 3.880555e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 261 + CA_Lyso_28 CG_Lyso_32 1 0.000000e+00 2.067860e-05 ; 0.407030 -2.067860e-05 0.000000e+00 1.711507e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 262 + CA_Lyso_28 CD1_Lyso_32 1 0.000000e+00 1.196046e-05 ; 0.388877 -1.196046e-05 0.000000e+00 1.355326e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 263 + CA_Lyso_28 CD2_Lyso_32 1 0.000000e+00 1.196046e-05 ; 0.388877 -1.196046e-05 0.000000e+00 1.355326e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 264 + CA_Lyso_28 CG_Lyso_33 1 0.000000e+00 3.687621e-05 ; 0.427132 -3.687621e-05 0.000000e+00 4.081138e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 270 + CA_Lyso_28 CD1_Lyso_33 1 0.000000e+00 1.319877e-05 ; 0.392083 -1.319877e-05 0.000000e+00 3.738920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 271 + CA_Lyso_28 CD2_Lyso_33 1 0.000000e+00 1.319877e-05 ; 0.392083 -1.319877e-05 0.000000e+00 3.738920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 272 CA_Lyso_28 CG1_Lyso_58 1 1.475582e-02 1.757636e-04 ; 0.477890 3.096973e-01 5.581634e-01 2.500250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 450 CA_Lyso_28 CD_Lyso_58 1 5.382470e-03 2.141213e-05 ; 0.398058 3.382544e-01 9.669687e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 452 CA_Lyso_28 CA_Lyso_63 1 1.016416e-02 7.597942e-05 ; 0.442185 3.399278e-01 9.986110e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 489 @@ -22677,21 +24529,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_28 CG_Lyso_66 1 1.412448e-02 3.007724e-04 ; 0.526475 1.658238e-01 3.502791e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 514 CA_Lyso_28 CD1_Lyso_66 1 7.529172e-03 6.505314e-05 ; 0.452988 2.178543e-01 9.533057e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 515 CA_Lyso_28 CD2_Lyso_66 1 7.529172e-03 6.505314e-05 ; 0.452988 2.178543e-01 9.533057e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 516 - CA_Lyso_28 CA_Lyso_67 1 0.000000e+00 4.706480e-05 ; 0.435904 -4.706480e-05 6.259000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 520 - CA_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.794224e-05 ; 0.402244 -1.794224e-05 4.987875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 521 C_Lyso_28 CG1_Lyso_29 1 0.000000e+00 3.151427e-06 ; 0.347970 -3.151427e-06 9.999808e-01 9.996574e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 240 C_Lyso_28 CG2_Lyso_29 1 0.000000e+00 4.958127e-05 ; 0.437801 -4.958127e-05 9.990300e-01 9.828339e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 241 C_Lyso_28 CD_Lyso_29 1 0.000000e+00 8.237514e-06 ; 0.376978 -8.237514e-06 7.647389e-01 3.780379e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 242 C_Lyso_28 O_Lyso_29 1 0.000000e+00 1.224394e-05 ; 0.389637 -1.224394e-05 9.002099e-01 9.260937e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 244 C_Lyso_28 N_Lyso_30 1 0.000000e+00 2.093739e-06 ; 0.336313 -2.093739e-06 9.999940e-01 9.837514e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 235 245 C_Lyso_28 CA_Lyso_30 1 0.000000e+00 8.417931e-06 ; 0.377660 -8.417931e-06 9.393470e-01 6.913993e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 246 - C_Lyso_28 C_Lyso_30 1 0.000000e+00 1.556486e-06 ; 0.328104 -1.556486e-06 1.400732e-03 4.543715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 247 + C_Lyso_28 C_Lyso_30 1 0.000000e+00 1.545261e-06 ; 0.327907 -1.545261e-06 1.400732e-03 4.543715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 247 + C_Lyso_28 O_Lyso_30 1 0.000000e+00 7.910515e-07 ; 0.310111 -7.910515e-07 0.000000e+00 7.565905e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 248 C_Lyso_28 N_Lyso_31 1 0.000000e+00 5.500614e-06 ; 0.364503 -5.500614e-06 3.878025e-02 2.399682e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 235 249 C_Lyso_28 CA_Lyso_31 1 0.000000e+00 8.713530e-05 ; 0.458863 -8.713530e-05 1.234475e-02 3.190714e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 250 C_Lyso_28 CB_Lyso_31 1 0.000000e+00 5.286418e-05 ; 0.440146 -5.286418e-05 1.685218e-02 2.962946e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 251 + C_Lyso_28 CG_Lyso_31 1 0.000000e+00 8.672708e-07 ; 0.312497 -8.672708e-07 0.000000e+00 6.672982e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 252 + C_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.668560e-06 ; 0.330011 -1.668560e-06 0.000000e+00 9.108520e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 235 253 + C_Lyso_28 CD2_Lyso_31 1 0.000000e+00 2.188476e-06 ; 0.337555 -2.188476e-06 0.000000e+00 9.726332e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 254 + C_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.844925e-06 ; 0.332786 -1.844925e-06 0.000000e+00 6.904782e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 255 + C_Lyso_28 NE2_Lyso_31 1 0.000000e+00 2.354293e-06 ; 0.339616 -2.354293e-06 0.000000e+00 4.993032e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 235 256 + C_Lyso_28 C_Lyso_31 1 0.000000e+00 2.683677e-06 ; 0.343342 -2.683677e-06 0.000000e+00 1.785205e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 257 + C_Lyso_28 O_Lyso_31 1 0.000000e+00 9.672635e-07 ; 0.315352 -9.672635e-07 0.000000e+00 4.372907e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 258 + C_Lyso_28 CB_Lyso_32 1 0.000000e+00 6.395743e-06 ; 0.369112 -6.395743e-06 0.000000e+00 1.535835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 261 + C_Lyso_28 CG_Lyso_32 1 0.000000e+00 4.650485e-06 ; 0.359439 -4.650485e-06 0.000000e+00 6.826727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 262 + C_Lyso_28 CD1_Lyso_32 1 0.000000e+00 5.602680e-06 ; 0.365062 -5.602680e-06 0.000000e+00 4.848702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 263 + C_Lyso_28 CD2_Lyso_32 1 0.000000e+00 5.602680e-06 ; 0.365062 -5.602680e-06 0.000000e+00 4.848702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 264 C_Lyso_28 CA_Lyso_63 1 1.190857e-02 1.613133e-04 ; 0.488242 2.197807e-01 9.893058e-02 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 489 C_Lyso_28 CB_Lyso_63 1 7.687007e-03 5.017449e-05 ; 0.432302 2.944229e-01 4.160193e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 490 - C_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.007939e-05 ; 0.383371 -1.007939e-05 3.009250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 521 O_Lyso_28 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 236 O_Lyso_28 CB_Lyso_29 1 0.000000e+00 9.156100e-06 ; 0.380314 -9.156100e-06 1.000000e+00 9.999976e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 239 O_Lyso_28 CG1_Lyso_29 1 0.000000e+00 2.434646e-06 ; 0.340567 -2.434646e-06 9.949748e-01 5.489614e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 240 @@ -22701,9 +24562,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_28 O_Lyso_29 1 0.000000e+00 4.932514e-05 ; 0.437612 -4.932514e-05 7.072344e-01 9.411027e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 244 O_Lyso_28 N_Lyso_30 1 0.000000e+00 1.472664e-06 ; 0.326594 -1.472664e-06 9.455218e-01 7.785479e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 236 245 O_Lyso_28 CA_Lyso_30 1 0.000000e+00 7.045579e-06 ; 0.372100 -7.045579e-06 2.185343e-01 4.038639e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 246 - O_Lyso_28 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 248 - O_Lyso_28 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 258 - O_Lyso_28 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 266 + O_Lyso_28 C_Lyso_30 1 0.000000e+00 5.098518e-07 ; 0.298965 -5.098518e-07 0.000000e+00 4.346040e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 247 + O_Lyso_28 O_Lyso_30 1 0.000000e+00 1.025789e-05 ; 0.383932 -1.025789e-05 0.000000e+00 1.857078e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 248 + O_Lyso_28 N_Lyso_31 1 0.000000e+00 6.802077e-07 ; 0.306234 -6.802077e-07 0.000000e+00 2.533920e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 236 249 + O_Lyso_28 CA_Lyso_31 1 0.000000e+00 3.852226e-06 ; 0.353842 -3.852226e-06 0.000000e+00 3.214375e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 250 + O_Lyso_28 CB_Lyso_31 1 0.000000e+00 3.521250e-06 ; 0.351203 -3.521250e-06 0.000000e+00 2.926373e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 251 + O_Lyso_28 CG_Lyso_31 1 0.000000e+00 7.290937e-07 ; 0.308010 -7.290937e-07 0.000000e+00 8.744262e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 252 + O_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.616328e-06 ; 0.329138 -1.616328e-06 0.000000e+00 8.505082e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 236 253 + O_Lyso_28 CD2_Lyso_31 1 0.000000e+00 2.849751e-06 ; 0.345065 -2.849751e-06 0.000000e+00 9.436095e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 254 + O_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.301841e-06 ; 0.323256 -1.301841e-06 0.000000e+00 7.999542e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 255 + O_Lyso_28 NE2_Lyso_31 1 0.000000e+00 1.658076e-06 ; 0.329838 -1.658076e-06 0.000000e+00 5.553145e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 236 256 + O_Lyso_28 C_Lyso_31 1 0.000000e+00 9.724501e-07 ; 0.315492 -9.724501e-07 0.000000e+00 4.556080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 257 + O_Lyso_28 O_Lyso_31 1 0.000000e+00 1.272516e-05 ; 0.390891 -1.272516e-05 0.000000e+00 2.327516e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 258 + O_Lyso_28 CA_Lyso_32 1 0.000000e+00 4.445767e-06 ; 0.358093 -4.445767e-06 0.000000e+00 2.283340e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 260 + O_Lyso_28 CB_Lyso_32 1 0.000000e+00 2.166281e-06 ; 0.337269 -2.166281e-06 0.000000e+00 2.349407e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 261 + O_Lyso_28 CG_Lyso_32 1 0.000000e+00 4.148835e-06 ; 0.356036 -4.148835e-06 0.000000e+00 7.054320e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 262 + O_Lyso_28 CD1_Lyso_32 1 0.000000e+00 1.751301e-06 ; 0.331345 -1.751301e-06 0.000000e+00 4.225245e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 263 + O_Lyso_28 CD2_Lyso_32 1 0.000000e+00 1.751301e-06 ; 0.331345 -1.751301e-06 0.000000e+00 4.225245e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 264 + O_Lyso_28 O_Lyso_32 1 0.000000e+00 3.010707e-06 ; 0.346648 -3.010707e-06 0.000000e+00 1.474922e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 266 O_Lyso_28 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 274 O_Lyso_28 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 281 O_Lyso_28 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 290 @@ -22745,7 +24621,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_28 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 484 O_Lyso_28 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 485 O_Lyso_28 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 487 - O_Lyso_28 CB_Lyso_63 1 0.000000e+00 1.736594e-06 ; 0.331112 -1.736594e-06 5.238325e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 490 O_Lyso_28 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 492 O_Lyso_28 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 498 O_Lyso_28 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 499 @@ -22880,25 +24755,43 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_29 CD_Lyso_29 1 0.000000e+00 3.992797e-06 ; 0.354900 -3.992797e-06 1.000000e+00 9.404851e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 237 242 N_Lyso_29 CA_Lyso_30 1 0.000000e+00 4.121516e-06 ; 0.355840 -4.121516e-06 1.000000e+00 9.732053e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 246 N_Lyso_29 C_Lyso_30 1 0.000000e+00 4.181088e-06 ; 0.356266 -4.181088e-06 2.769757e-02 4.015624e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 247 + N_Lyso_29 O_Lyso_30 1 0.000000e+00 2.885291e-07 ; 0.285112 -2.885291e-07 0.000000e+00 3.810611e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 237 248 N_Lyso_29 N_Lyso_31 1 2.112508e-03 7.487004e-06 ; 0.390468 1.490146e-01 3.016061e-01 1.714468e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 237 249 N_Lyso_29 CA_Lyso_31 1 5.349876e-03 6.069882e-05 ; 0.474030 1.178819e-01 1.130672e-01 1.170040e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 250 N_Lyso_29 CB_Lyso_31 1 4.232979e-03 3.151648e-05 ; 0.441891 1.421329e-01 1.134301e-01 7.360850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 251 + N_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.339947e-06 ; 0.324034 -1.339947e-06 0.000000e+00 4.295007e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 237 253 + N_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.745096e-06 ; 0.331247 -1.745096e-06 0.000000e+00 4.027557e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 254 + N_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.632667e-06 ; 0.329414 -1.632667e-06 0.000000e+00 2.473000e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 255 + N_Lyso_29 NE2_Lyso_31 1 0.000000e+00 1.180980e-06 ; 0.320642 -1.180980e-06 0.000000e+00 1.736205e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 237 256 + N_Lyso_29 CG_Lyso_32 1 0.000000e+00 7.847898e-06 ; 0.375459 -7.847898e-06 0.000000e+00 1.823875e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 262 N_Lyso_29 CA_Lyso_63 1 6.806210e-03 6.898931e-05 ; 0.465207 1.678684e-01 3.643350e-02 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 489 N_Lyso_29 CB_Lyso_63 1 4.717253e-03 2.561656e-05 ; 0.419249 2.171688e-01 9.408129e-02 2.497000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 237 490 - N_Lyso_29 C_Lyso_63 1 0.000000e+00 2.264030e-06 ; 0.338512 -2.264030e-06 5.426750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 491 - N_Lyso_29 O_Lyso_63 1 0.000000e+00 6.151889e-07 ; 0.303681 -6.151889e-07 2.279850e-04 3.100000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 237 492 - N_Lyso_29 CA_Lyso_67 1 0.000000e+00 9.187478e-06 ; 0.380423 -9.187478e-06 3.579225e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 520 N_Lyso_29 CB_Lyso_67 1 3.814897e-03 2.774090e-05 ; 0.440156 1.311551e-01 1.797584e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 521 - N_Lyso_29 CG_Lyso_67 1 0.000000e+00 2.138270e-06 ; 0.336903 -2.138270e-06 9.364250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 522 CA_Lyso_29 C_Lyso_30 1 0.000000e+00 1.565182e-05 ; 0.397692 -1.565182e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 247 - CA_Lyso_29 O_Lyso_30 1 0.000000e+00 8.326252e-06 ; 0.377315 -8.326252e-06 8.210000e-06 7.262272e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 248 + CA_Lyso_29 O_Lyso_30 1 0.000000e+00 5.045571e-06 ; 0.361889 -5.045571e-06 8.210000e-06 7.262272e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 248 CA_Lyso_29 N_Lyso_31 1 0.000000e+00 1.095618e-05 ; 0.386045 -1.095618e-05 9.997673e-01 2.895761e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 238 249 CA_Lyso_29 CA_Lyso_31 1 0.000000e+00 8.101863e-05 ; 0.456088 -8.101863e-05 9.971315e-01 2.891085e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 250 CA_Lyso_29 CB_Lyso_31 1 7.322414e-03 1.387801e-04 ; 0.516352 9.658762e-02 8.203291e-01 1.278816e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 251 + CA_Lyso_29 CG_Lyso_31 1 0.000000e+00 6.434094e-06 ; 0.369295 -6.434094e-06 0.000000e+00 2.199712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 252 + CA_Lyso_29 ND1_Lyso_31 1 0.000000e+00 7.427599e-06 ; 0.373741 -7.427599e-06 0.000000e+00 3.082651e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 238 253 + CA_Lyso_29 CD2_Lyso_31 1 0.000000e+00 9.249371e-06 ; 0.380636 -9.249371e-06 0.000000e+00 3.259370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 254 + CA_Lyso_29 CE1_Lyso_31 1 0.000000e+00 7.497181e-06 ; 0.374031 -7.497181e-06 0.000000e+00 1.967481e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 255 + CA_Lyso_29 NE2_Lyso_31 1 0.000000e+00 4.959871e-06 ; 0.361373 -4.959871e-06 0.000000e+00 1.414321e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 238 256 + CA_Lyso_29 C_Lyso_31 1 0.000000e+00 6.134405e-06 ; 0.367830 -6.134405e-06 0.000000e+00 2.102706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 257 + CA_Lyso_29 O_Lyso_31 1 0.000000e+00 2.453097e-06 ; 0.340782 -2.453097e-06 0.000000e+00 3.051226e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 258 + CA_Lyso_29 N_Lyso_32 1 0.000000e+00 8.172781e-06 ; 0.376731 -8.172781e-06 0.000000e+00 2.414672e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 238 259 + CA_Lyso_29 CA_Lyso_32 1 0.000000e+00 2.179489e-05 ; 0.408818 -2.179489e-05 0.000000e+00 8.226917e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 260 + CA_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.161951e-05 ; 0.387941 -1.161951e-05 0.000000e+00 8.275637e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 261 + CA_Lyso_29 CG_Lyso_32 1 0.000000e+00 3.634985e-05 ; 0.426621 -3.634985e-05 0.000000e+00 2.405659e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 262 + CA_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.067630e-05 ; 0.385214 -1.067630e-05 0.000000e+00 1.183584e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 263 + CA_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.067630e-05 ; 0.385214 -1.067630e-05 0.000000e+00 1.183584e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 264 + CA_Lyso_29 O_Lyso_32 1 0.000000e+00 4.182809e-06 ; 0.356278 -4.182809e-06 0.000000e+00 1.508980e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 266 + CA_Lyso_29 CG_Lyso_33 1 0.000000e+00 7.712636e-05 ; 0.454221 -7.712636e-05 0.000000e+00 4.572280e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 270 + CA_Lyso_29 CD1_Lyso_33 1 0.000000e+00 2.760643e-05 ; 0.416950 -2.760643e-05 0.000000e+00 4.184870e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 271 + CA_Lyso_29 CD2_Lyso_33 1 0.000000e+00 2.760643e-05 ; 0.416950 -2.760643e-05 0.000000e+00 4.184870e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 272 + CA_Lyso_29 CG2_Lyso_34 1 0.000000e+00 2.479998e-05 ; 0.413242 -2.479998e-05 0.000000e+00 1.930887e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 279 CA_Lyso_29 CA_Lyso_63 1 1.919211e-02 6.002763e-04 ; 0.561313 1.534032e-01 2.758137e-02 2.402750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 489 CA_Lyso_29 CB_Lyso_63 1 1.169869e-02 2.083087e-04 ; 0.511009 1.642505e-01 3.398337e-02 2.011500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 490 - CA_Lyso_29 C_Lyso_63 1 0.000000e+00 1.441686e-05 ; 0.394978 -1.441686e-05 7.268950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 491 - CA_Lyso_29 O_Lyso_63 1 0.000000e+00 4.362851e-06 ; 0.357531 -4.362851e-06 1.036122e-03 2.292500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 492 CA_Lyso_29 CA_Lyso_67 1 3.332331e-02 9.582437e-04 ; 0.553505 2.897079e-01 3.799362e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 520 CA_Lyso_29 CB_Lyso_67 1 1.931147e-02 2.968714e-04 ; 0.498646 3.140525e-01 6.069558e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 521 CA_Lyso_29 CG_Lyso_67 1 1.159316e-02 1.286507e-04 ; 0.472282 2.611751e-01 2.194130e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 522 @@ -22907,8 +24800,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_29 CE1_Lyso_67 1 1.331266e-02 1.506621e-04 ; 0.473831 2.940801e-01 4.132839e-01 2.445000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 525 CA_Lyso_29 CE2_Lyso_67 1 1.331266e-02 1.506621e-04 ; 0.473831 2.940801e-01 4.132839e-01 2.445000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 526 CA_Lyso_29 CZ_Lyso_67 1 5.511241e-03 7.790086e-05 ; 0.491717 9.747573e-02 9.402242e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 527 - CA_Lyso_29 OD1_Lyso_70 1 0.000000e+00 7.190965e-06 ; 0.372734 -7.190965e-06 8.375000e-07 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 238 551 - CA_Lyso_29 OD2_Lyso_70 1 0.000000e+00 7.190965e-06 ; 0.372734 -7.190965e-06 8.375000e-07 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 238 552 CA_Lyso_29 CD1_Lyso_104 1 2.865416e-02 3.940112e-04 ; 0.489463 5.209629e-01 1.203308e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 808 CA_Lyso_29 CD2_Lyso_104 1 2.865416e-02 3.940112e-04 ; 0.489463 5.209629e-01 1.203308e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 809 CA_Lyso_29 CE1_Lyso_104 1 4.771551e-02 5.569334e-04 ; 0.476274 1.022012e+00 1.155569e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 810 @@ -22916,9 +24807,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_29 CZ_Lyso_104 1 4.228991e-02 4.678162e-04 ; 0.472034 9.557368e-01 8.567405e-02 8.505425e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 812 CB_Lyso_29 CA_Lyso_30 1 0.000000e+00 6.033615e-05 ; 0.445022 -6.033615e-05 9.999819e-01 9.999931e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 246 CB_Lyso_29 C_Lyso_30 1 0.000000e+00 1.278093e-04 ; 0.473747 -1.278093e-04 1.159599e-01 6.776089e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 247 + CB_Lyso_29 O_Lyso_30 1 0.000000e+00 4.730838e-06 ; 0.359952 -4.730838e-06 0.000000e+00 4.033247e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 248 CB_Lyso_29 N_Lyso_31 1 0.000000e+00 6.296512e-06 ; 0.368631 -6.296512e-06 3.987955e-03 1.523608e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 239 249 CB_Lyso_29 CA_Lyso_31 1 0.000000e+00 1.140366e-03 ; 0.568530 -1.140366e-03 8.787007e-03 1.611672e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 250 CB_Lyso_29 CB_Lyso_31 1 0.000000e+00 2.696082e-05 ; 0.416129 -2.696082e-05 1.553920e-03 8.645021e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 251 + CB_Lyso_29 CG_Lyso_31 1 0.000000e+00 7.231223e-06 ; 0.372907 -7.231223e-06 0.000000e+00 2.192600e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 252 + CB_Lyso_29 ND1_Lyso_31 1 0.000000e+00 8.436840e-06 ; 0.377730 -8.436840e-06 0.000000e+00 2.444460e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 239 253 + CB_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.291916e-05 ; 0.391384 -1.291916e-05 0.000000e+00 2.706803e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 254 + CB_Lyso_29 CE1_Lyso_31 1 0.000000e+00 9.682042e-06 ; 0.382088 -9.682042e-06 0.000000e+00 2.184675e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 255 + CB_Lyso_29 NE2_Lyso_31 1 0.000000e+00 6.899886e-06 ; 0.371453 -6.899886e-06 0.000000e+00 1.688800e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 239 256 + CB_Lyso_29 C_Lyso_31 1 0.000000e+00 8.125126e-06 ; 0.376547 -8.125126e-06 0.000000e+00 4.047644e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 257 + CB_Lyso_29 O_Lyso_31 1 0.000000e+00 5.077751e-06 ; 0.362081 -5.077751e-06 0.000000e+00 5.220599e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 258 + CB_Lyso_29 N_Lyso_32 1 0.000000e+00 8.861942e-06 ; 0.379281 -8.861942e-06 0.000000e+00 4.378867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 239 259 + CB_Lyso_29 CA_Lyso_32 1 0.000000e+00 3.220643e-05 ; 0.422340 -3.220643e-05 0.000000e+00 1.901014e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 260 + CB_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.683679e-05 ; 0.400118 -1.683679e-05 0.000000e+00 1.289189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 261 + CB_Lyso_29 CG_Lyso_32 1 0.000000e+00 4.308023e-05 ; 0.432703 -4.308023e-05 0.000000e+00 3.525998e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 262 + CB_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.543167e-05 ; 0.397223 -1.543167e-05 0.000000e+00 1.810353e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 263 + CB_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.543167e-05 ; 0.397223 -1.543167e-05 0.000000e+00 1.810353e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 264 + CB_Lyso_29 O_Lyso_32 1 0.000000e+00 4.532564e-06 ; 0.358670 -4.532564e-06 0.000000e+00 2.617867e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 266 + CB_Lyso_29 CA_Lyso_33 1 0.000000e+00 6.804716e-05 ; 0.449505 -6.804716e-05 0.000000e+00 1.847628e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 268 + CB_Lyso_29 CB_Lyso_33 1 0.000000e+00 3.389205e-05 ; 0.424139 -3.389205e-05 0.000000e+00 2.209312e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 269 + CB_Lyso_29 CG_Lyso_33 1 0.000000e+00 2.912223e-05 ; 0.418812 -2.912223e-05 0.000000e+00 1.057702e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 270 + CB_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.460821e-05 ; 0.395412 -1.460821e-05 0.000000e+00 7.963622e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 271 + CB_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.460821e-05 ; 0.395412 -1.460821e-05 0.000000e+00 7.963622e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 272 + CB_Lyso_29 CB_Lyso_34 1 0.000000e+00 7.153519e-05 ; 0.451381 -7.153519e-05 0.000000e+00 2.616952e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 277 + CB_Lyso_29 CG2_Lyso_34 1 0.000000e+00 2.675709e-05 ; 0.415866 -2.675709e-05 0.000000e+00 3.311450e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 279 CB_Lyso_29 CA_Lyso_63 1 2.051758e-02 5.650034e-04 ; 0.549525 1.862693e-01 5.191307e-02 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 489 CB_Lyso_29 CB_Lyso_63 1 1.154235e-02 1.862073e-04 ; 0.502671 1.788677e-01 4.502169e-02 2.364750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 490 CB_Lyso_29 C_Lyso_63 1 7.483147e-03 9.878958e-05 ; 0.486151 1.417090e-01 2.202356e-02 2.291250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 491 @@ -22932,10 +24845,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_29 CE1_Lyso_67 1 3.812679e-03 1.070573e-05 ; 0.375605 3.394566e-01 9.895982e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 525 CB_Lyso_29 CE2_Lyso_67 1 3.812679e-03 1.070573e-05 ; 0.375605 3.394566e-01 9.895982e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 526 CB_Lyso_29 CZ_Lyso_67 1 8.089508e-03 5.278145e-05 ; 0.432275 3.099580e-01 5.609706e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 527 - CB_Lyso_29 CB_Lyso_70 1 0.000000e+00 5.675892e-05 ; 0.442761 -5.675892e-05 8.525000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 549 - CB_Lyso_29 OD1_Lyso_70 1 0.000000e+00 4.079819e-06 ; 0.355539 -4.079819e-06 3.566025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 239 551 - CB_Lyso_29 OD2_Lyso_70 1 0.000000e+00 4.079819e-06 ; 0.355539 -4.079819e-06 3.566025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 239 552 - CB_Lyso_29 CG_Lyso_104 1 0.000000e+00 1.457340e-05 ; 0.395333 -1.457340e-05 5.200575e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 807 CB_Lyso_29 CD1_Lyso_104 1 3.663770e-02 3.456888e-04 ; 0.459684 9.707581e-01 9.168577e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 808 CB_Lyso_29 CD2_Lyso_104 1 3.663770e-02 3.456888e-04 ; 0.459684 9.707581e-01 9.168577e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 809 CB_Lyso_29 CE1_Lyso_104 1 2.972510e-02 1.857119e-04 ; 0.429160 1.189452e+00 2.460936e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 810 @@ -22943,16 +24852,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_29 CZ_Lyso_104 1 3.091405e-02 2.111936e-04 ; 0.435600 1.131283e+00 1.892548e-01 9.925125e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 812 CG1_Lyso_29 O_Lyso_29 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.995143e-01 9.774613e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 244 CG1_Lyso_29 N_Lyso_30 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.248834e-01 9.867247e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 245 - CG1_Lyso_29 CA_Lyso_30 1 0.000000e+00 1.924415e-05 ; 0.404599 -1.924415e-05 1.255705e-03 4.386610e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 246 + CG1_Lyso_29 CA_Lyso_30 1 0.000000e+00 1.891953e-05 ; 0.404026 -1.891953e-05 1.255705e-03 4.386610e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 246 + CG1_Lyso_29 C_Lyso_30 1 0.000000e+00 5.788461e-06 ; 0.366055 -5.788461e-06 0.000000e+00 1.528183e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 247 + CG1_Lyso_29 O_Lyso_30 1 0.000000e+00 3.983636e-06 ; 0.354832 -3.983636e-06 0.000000e+00 1.292432e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 248 + CG1_Lyso_29 N_Lyso_31 1 0.000000e+00 3.887692e-06 ; 0.354112 -3.887692e-06 0.000000e+00 4.082533e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 249 + CG1_Lyso_29 CA_Lyso_31 1 0.000000e+00 3.047656e-05 ; 0.420401 -3.047656e-05 0.000000e+00 5.878116e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 250 + CG1_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.767340e-05 ; 0.401738 -1.767340e-05 0.000000e+00 3.379832e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 251 + CG1_Lyso_29 CG_Lyso_31 1 0.000000e+00 3.246326e-06 ; 0.348832 -3.246326e-06 0.000000e+00 1.124436e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 252 + CG1_Lyso_29 ND1_Lyso_31 1 0.000000e+00 5.384669e-06 ; 0.363856 -5.384669e-06 0.000000e+00 1.101528e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 240 253 + CG1_Lyso_29 CD2_Lyso_31 1 0.000000e+00 6.677094e-06 ; 0.370438 -6.677094e-06 0.000000e+00 1.204500e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 254 + CG1_Lyso_29 CE1_Lyso_31 1 0.000000e+00 6.102262e-06 ; 0.367669 -6.102262e-06 0.000000e+00 1.092107e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 255 + CG1_Lyso_29 NE2_Lyso_31 1 0.000000e+00 3.481858e-06 ; 0.350874 -3.481858e-06 0.000000e+00 8.999542e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 240 256 + CG1_Lyso_29 C_Lyso_31 1 0.000000e+00 3.702141e-06 ; 0.352672 -3.702141e-06 0.000000e+00 1.906229e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 257 + CG1_Lyso_29 O_Lyso_31 1 0.000000e+00 4.027588e-06 ; 0.355157 -4.027588e-06 0.000000e+00 2.374351e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 258 + CG1_Lyso_29 N_Lyso_32 1 0.000000e+00 3.938335e-06 ; 0.354494 -3.938335e-06 0.000000e+00 2.297915e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 259 + CG1_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.435693e-05 ; 0.394841 -1.435693e-05 0.000000e+00 1.092718e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 260 + CG1_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.138811e-05 ; 0.387291 -1.138811e-05 0.000000e+00 7.345565e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 261 + CG1_Lyso_29 CG_Lyso_32 1 0.000000e+00 2.089565e-05 ; 0.407385 -2.089565e-05 0.000000e+00 2.187964e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 262 + CG1_Lyso_29 CD1_Lyso_32 1 0.000000e+00 9.347742e-06 ; 0.380971 -9.347742e-06 0.000000e+00 1.222808e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 263 + CG1_Lyso_29 CD2_Lyso_32 1 0.000000e+00 9.347742e-06 ; 0.380971 -9.347742e-06 0.000000e+00 1.222808e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 264 + CG1_Lyso_29 O_Lyso_32 1 0.000000e+00 2.025827e-06 ; 0.335390 -2.025827e-06 0.000000e+00 1.489245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 266 + CG1_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.389312e-05 ; 0.393762 -1.389312e-05 0.000000e+00 7.050340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 270 + CG1_Lyso_29 CD1_Lyso_33 1 0.000000e+00 8.197571e-06 ; 0.376826 -8.197571e-06 0.000000e+00 6.130587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 271 + CG1_Lyso_29 CD2_Lyso_33 1 0.000000e+00 8.197571e-06 ; 0.376826 -8.197571e-06 0.000000e+00 6.130587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 272 + CG1_Lyso_29 CB_Lyso_34 1 0.000000e+00 3.349891e-05 ; 0.423727 -3.349891e-05 0.000000e+00 2.037722e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 277 + CG1_Lyso_29 CG2_Lyso_34 1 0.000000e+00 1.245946e-05 ; 0.390204 -1.245946e-05 0.000000e+00 2.456947e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 279 CG1_Lyso_29 CA_Lyso_63 1 1.272456e-02 1.910399e-04 ; 0.496684 2.118857e-01 8.498694e-02 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 489 CG1_Lyso_29 CB_Lyso_63 1 6.953718e-03 5.105385e-05 ; 0.440861 2.367803e-01 1.372133e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 490 CG1_Lyso_29 C_Lyso_63 1 5.029509e-03 3.490260e-05 ; 0.436739 1.811897e-01 4.707896e-02 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 491 CG1_Lyso_29 O_Lyso_63 1 2.486223e-03 9.443978e-06 ; 0.395005 1.636309e-01 3.358059e-02 4.994500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 492 CG1_Lyso_29 CA_Lyso_64 1 1.308054e-02 2.214358e-04 ; 0.506723 1.931717e-01 5.928706e-02 2.497250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 494 - CG1_Lyso_29 CB_Lyso_64 1 0.000000e+00 1.691342e-05 ; 0.400270 -1.691342e-05 7.713650e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 495 CG1_Lyso_29 CG_Lyso_64 1 6.958050e-03 7.974769e-05 ; 0.474830 1.517738e-01 2.673002e-02 2.499750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 496 - CG1_Lyso_29 OE1_Lyso_64 1 0.000000e+00 1.895674e-06 ; 0.333539 -1.895674e-06 4.998725e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 240 498 - CG1_Lyso_29 OE2_Lyso_64 1 0.000000e+00 1.895674e-06 ; 0.333539 -1.895674e-06 4.998725e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 240 499 CG1_Lyso_29 CA_Lyso_67 1 1.910762e-02 3.310356e-04 ; 0.508680 2.757266e-01 2.903148e-01 2.497000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 520 CG1_Lyso_29 CB_Lyso_67 1 6.752162e-03 3.452426e-05 ; 0.415063 3.301424e-01 8.272188e-01 2.500250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 521 CG1_Lyso_29 CG_Lyso_67 1 4.150348e-03 1.331371e-05 ; 0.384033 3.234521e-01 7.272938e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 522 @@ -22961,14 +24891,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_29 CE1_Lyso_67 1 2.501315e-03 6.321778e-06 ; 0.369073 2.474215e-01 1.683930e-01 4.885750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 525 CG1_Lyso_29 CE2_Lyso_67 1 2.501315e-03 6.321778e-06 ; 0.369073 2.474215e-01 1.683930e-01 4.885750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 526 CG1_Lyso_29 CZ_Lyso_67 1 3.445460e-03 1.168299e-05 ; 0.387601 2.540273e-01 1.912178e-01 3.088750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 527 - CG1_Lyso_29 CD1_Lyso_104 1 0.000000e+00 6.463728e-06 ; 0.369437 -6.463728e-06 9.969100e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 808 - CG1_Lyso_29 CD2_Lyso_104 1 0.000000e+00 6.463728e-06 ; 0.369437 -6.463728e-06 9.969100e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 809 CG1_Lyso_29 CE1_Lyso_104 1 1.304992e-03 5.115618e-06 ; 0.397083 8.322578e-02 1.667610e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 810 CG1_Lyso_29 CE2_Lyso_104 1 1.304992e-03 5.115618e-06 ; 0.397083 8.322578e-02 1.667610e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 811 CG2_Lyso_29 O_Lyso_29 1 0.000000e+00 2.523915e-06 ; 0.341591 -2.523915e-06 9.999910e-01 9.445914e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 244 CG2_Lyso_29 N_Lyso_30 1 0.000000e+00 1.781851e-05 ; 0.402012 -1.781851e-05 9.996370e-01 9.826452e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 245 CG2_Lyso_29 CA_Lyso_30 1 0.000000e+00 3.267676e-05 ; 0.422850 -3.267676e-05 9.937773e-01 7.147562e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 246 - CG2_Lyso_29 C_Lyso_30 1 0.000000e+00 7.835898e-06 ; 0.375411 -7.835898e-06 2.989250e-05 3.356364e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 247 + CG2_Lyso_29 C_Lyso_30 1 0.000000e+00 5.036414e-06 ; 0.361835 -5.036414e-06 2.989250e-05 3.356364e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 247 + CG2_Lyso_29 O_Lyso_30 1 0.000000e+00 3.944978e-06 ; 0.354544 -3.944978e-06 0.000000e+00 2.635851e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 248 + CG2_Lyso_29 N_Lyso_31 1 0.000000e+00 4.372990e-06 ; 0.357601 -4.372990e-06 0.000000e+00 9.452828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 249 + CG2_Lyso_29 CA_Lyso_31 1 0.000000e+00 3.167194e-05 ; 0.421751 -3.167194e-05 0.000000e+00 1.254275e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 250 + CG2_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.922169e-05 ; 0.404560 -1.922169e-05 0.000000e+00 7.584951e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 251 + CG2_Lyso_29 CG_Lyso_31 1 0.000000e+00 3.805343e-06 ; 0.353481 -3.805343e-06 0.000000e+00 3.032444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 252 + CG2_Lyso_29 ND1_Lyso_31 1 0.000000e+00 6.446070e-06 ; 0.369353 -6.446070e-06 0.000000e+00 2.575888e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 241 253 + CG2_Lyso_29 CD2_Lyso_31 1 0.000000e+00 9.734679e-06 ; 0.382261 -9.734679e-06 0.000000e+00 2.745318e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 254 + CG2_Lyso_29 CE1_Lyso_31 1 0.000000e+00 7.129466e-06 ; 0.372467 -7.129466e-06 0.000000e+00 2.228549e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 255 + CG2_Lyso_29 NE2_Lyso_31 1 0.000000e+00 5.584716e-06 ; 0.364964 -5.584716e-06 0.000000e+00 1.864851e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 241 256 + CG2_Lyso_29 C_Lyso_31 1 0.000000e+00 4.316006e-06 ; 0.357210 -4.316006e-06 0.000000e+00 4.979059e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 257 + CG2_Lyso_29 O_Lyso_31 1 0.000000e+00 5.920232e-06 ; 0.366743 -5.920232e-06 0.000000e+00 5.358388e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 258 + CG2_Lyso_29 N_Lyso_32 1 0.000000e+00 1.749604e-06 ; 0.331318 -1.749604e-06 0.000000e+00 9.131447e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 259 + CG2_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.709637e-05 ; 0.400629 -1.709637e-05 0.000000e+00 2.734013e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 260 + CG2_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.316103e-05 ; 0.391989 -1.316103e-05 0.000000e+00 1.702393e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 261 + CG2_Lyso_29 CG_Lyso_32 1 0.000000e+00 2.321308e-05 ; 0.410971 -2.321308e-05 0.000000e+00 3.963869e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 262 + CG2_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.069823e-05 ; 0.385280 -1.069823e-05 0.000000e+00 2.221596e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 263 + CG2_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.069823e-05 ; 0.385280 -1.069823e-05 0.000000e+00 2.221596e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 264 + CG2_Lyso_29 C_Lyso_32 1 0.000000e+00 5.087930e-06 ; 0.362142 -5.087930e-06 0.000000e+00 2.377687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 265 + CG2_Lyso_29 O_Lyso_32 1 0.000000e+00 1.739409e-06 ; 0.331157 -1.739409e-06 0.000000e+00 4.012225e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 266 + CG2_Lyso_29 CA_Lyso_33 1 0.000000e+00 2.715622e-05 ; 0.416379 -2.715622e-05 0.000000e+00 3.696515e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 268 + CG2_Lyso_29 CB_Lyso_33 1 0.000000e+00 1.329851e-05 ; 0.392329 -1.329851e-05 0.000000e+00 3.956835e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 269 + CG2_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.602933e-05 ; 0.398483 -1.602933e-05 0.000000e+00 1.308048e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 270 + CG2_Lyso_29 CD1_Lyso_33 1 0.000000e+00 7.937433e-06 ; 0.375814 -7.937433e-06 0.000000e+00 8.850370e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 271 + CG2_Lyso_29 CD2_Lyso_33 1 0.000000e+00 7.937433e-06 ; 0.375814 -7.937433e-06 0.000000e+00 8.850370e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 272 + CG2_Lyso_29 CB_Lyso_34 1 0.000000e+00 2.617478e-05 ; 0.415104 -2.617478e-05 0.000000e+00 2.820442e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 277 + CG2_Lyso_29 OG1_Lyso_34 1 0.000000e+00 2.118358e-06 ; 0.336641 -2.118358e-06 0.000000e+00 1.641762e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 241 278 + CG2_Lyso_29 CG2_Lyso_34 1 0.000000e+00 9.493169e-06 ; 0.381462 -9.493169e-06 0.000000e+00 2.853282e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 279 CG2_Lyso_29 CA_Lyso_67 1 1.456909e-02 2.592107e-04 ; 0.510940 2.047161e-01 7.403481e-02 2.433000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 520 CG2_Lyso_29 CB_Lyso_67 1 8.046379e-03 6.032691e-05 ; 0.442403 2.683057e-01 2.516823e-01 2.500750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 521 CG2_Lyso_29 CG_Lyso_67 1 3.131891e-03 8.665755e-06 ; 0.374685 2.829743e-01 3.337624e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 522 @@ -22977,7 +24932,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_29 CE1_Lyso_67 1 1.954293e-03 2.851608e-06 ; 0.336783 3.348341e-01 9.053757e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 525 CG2_Lyso_29 CE2_Lyso_67 1 1.954293e-03 2.851608e-06 ; 0.336783 3.348341e-01 9.053757e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 526 CG2_Lyso_29 CZ_Lyso_67 1 2.335683e-03 4.740732e-06 ; 0.355827 2.876885e-01 3.654556e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 527 - CG2_Lyso_29 CA_Lyso_104 1 0.000000e+00 3.868416e-05 ; 0.428839 -3.868416e-05 1.611000e-05 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 241 805 CG2_Lyso_29 CB_Lyso_104 1 3.241165e-02 3.776414e-04 ; 0.476135 6.954451e-01 2.645383e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 241 806 CG2_Lyso_29 CG_Lyso_104 1 2.191841e-02 1.523538e-04 ; 0.436858 7.883239e-01 4.023448e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 241 807 CG2_Lyso_29 CD1_Lyso_104 1 1.106796e-02 2.678325e-05 ; 0.366409 1.143437e+00 1.999296e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 241 808 @@ -22988,8 +24942,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 C_Lyso_29 1 0.000000e+00 6.779956e-05 ; 0.449368 -6.779956e-05 6.450396e-01 9.488349e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 243 CD_Lyso_29 O_Lyso_29 1 0.000000e+00 3.396155e-06 ; 0.350146 -3.396155e-06 4.454480e-03 2.297166e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 244 CD_Lyso_29 N_Lyso_30 1 0.000000e+00 5.451263e-06 ; 0.364229 -5.451263e-06 2.938275e-03 2.461751e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 242 245 - CD_Lyso_29 CG_Lyso_60 1 0.000000e+00 1.310855e-05 ; 0.391859 -1.310855e-05 5.844750e-04 2.497250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 465 - CD_Lyso_29 CE_Lyso_60 1 0.000000e+00 1.247820e-05 ; 0.390253 -1.247820e-05 8.360675e-04 3.750000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 467 + CD_Lyso_29 CA_Lyso_30 1 0.000000e+00 9.448936e-06 ; 0.381313 -9.448936e-06 0.000000e+00 7.467723e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 246 + CD_Lyso_29 C_Lyso_30 1 0.000000e+00 2.558386e-06 ; 0.341977 -2.558386e-06 0.000000e+00 2.179482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 247 + CD_Lyso_29 O_Lyso_30 1 0.000000e+00 2.456560e-06 ; 0.340822 -2.456560e-06 0.000000e+00 4.728318e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 248 + CD_Lyso_29 N_Lyso_31 1 0.000000e+00 1.949639e-06 ; 0.334320 -1.949639e-06 0.000000e+00 1.173952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 242 249 + CD_Lyso_29 CA_Lyso_31 1 0.000000e+00 1.652067e-05 ; 0.399487 -1.652067e-05 0.000000e+00 2.988039e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 250 + CD_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.196217e-05 ; 0.388882 -1.196217e-05 0.000000e+00 2.409918e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 251 + CD_Lyso_29 CG_Lyso_31 1 0.000000e+00 2.242757e-06 ; 0.338245 -2.242757e-06 0.000000e+00 7.315425e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 252 + CD_Lyso_29 ND1_Lyso_31 1 0.000000e+00 4.682970e-06 ; 0.359647 -4.682970e-06 0.000000e+00 8.343707e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 242 253 + CD_Lyso_29 CD2_Lyso_31 1 0.000000e+00 5.381027e-06 ; 0.363836 -5.381027e-06 0.000000e+00 9.475797e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 254 + CD_Lyso_29 CE1_Lyso_31 1 0.000000e+00 8.270130e-06 ; 0.377102 -8.270130e-06 0.000000e+00 9.237230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 255 + CD_Lyso_29 NE2_Lyso_31 1 0.000000e+00 3.016601e-06 ; 0.346705 -3.016601e-06 0.000000e+00 7.413870e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 242 256 + CD_Lyso_29 C_Lyso_31 1 0.000000e+00 2.498345e-06 ; 0.341301 -2.498345e-06 0.000000e+00 9.929920e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 257 + CD_Lyso_29 O_Lyso_31 1 0.000000e+00 2.867281e-06 ; 0.345241 -2.867281e-06 0.000000e+00 1.749344e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 258 + CD_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.276427e-05 ; 0.390991 -1.276427e-05 0.000000e+00 1.005367e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 260 + CD_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.514556e-05 ; 0.396604 -1.514556e-05 0.000000e+00 7.607820e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 261 + CD_Lyso_29 CG_Lyso_32 1 0.000000e+00 1.820162e-05 ; 0.402726 -1.820162e-05 0.000000e+00 2.263957e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 262 + CD_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.022485e-05 ; 0.383829 -1.022485e-05 0.000000e+00 1.492232e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 263 + CD_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.022485e-05 ; 0.383829 -1.022485e-05 0.000000e+00 1.492232e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 264 + CD_Lyso_29 O_Lyso_32 1 0.000000e+00 1.545136e-06 ; 0.327904 -1.545136e-06 0.000000e+00 1.723300e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 266 + CD_Lyso_29 CA_Lyso_33 1 0.000000e+00 2.623476e-05 ; 0.415183 -2.623476e-05 0.000000e+00 2.867452e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 268 + CD_Lyso_29 CB_Lyso_33 1 0.000000e+00 1.301096e-05 ; 0.391615 -1.301096e-05 0.000000e+00 3.360645e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 269 + CD_Lyso_29 CG_Lyso_33 1 0.000000e+00 2.466673e-05 ; 0.413056 -2.466673e-05 0.000000e+00 1.130239e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 270 + CD_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.170895e-05 ; 0.388189 -1.170895e-05 0.000000e+00 8.312485e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 271 + CD_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.170895e-05 ; 0.388189 -1.170895e-05 0.000000e+00 8.312485e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 272 + CD_Lyso_29 CB_Lyso_34 1 0.000000e+00 2.716195e-05 ; 0.416387 -2.716195e-05 0.000000e+00 3.702363e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 277 + CD_Lyso_29 OG1_Lyso_34 1 0.000000e+00 2.153628e-06 ; 0.337104 -2.153628e-06 0.000000e+00 1.834690e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 242 278 + CD_Lyso_29 CG2_Lyso_34 1 0.000000e+00 9.763043e-06 ; 0.382354 -9.763043e-06 0.000000e+00 3.503927e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 279 + CD_Lyso_29 CE_Lyso_35 1 0.000000e+00 1.182200e-05 ; 0.388500 -1.182200e-05 0.000000e+00 1.710660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 287 CD_Lyso_29 CA_Lyso_63 1 5.601761e-03 3.887187e-05 ; 0.436735 2.018151e-01 7.001529e-02 4.995000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 489 CD_Lyso_29 CB_Lyso_63 1 2.284844e-03 6.417595e-06 ; 0.375623 2.033671e-01 7.213782e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 490 CD_Lyso_29 C_Lyso_63 1 1.890697e-03 4.451023e-06 ; 0.364731 2.007816e-01 6.863660e-02 2.758000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 491 @@ -22999,9 +24979,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 CB_Lyso_64 1 5.790971e-03 4.604372e-05 ; 0.446755 1.820843e-01 4.789639e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 495 CD_Lyso_29 CG_Lyso_64 1 2.477749e-03 7.397228e-06 ; 0.379462 2.074846e-01 7.808581e-02 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 496 CD_Lyso_29 CD_Lyso_64 1 2.603253e-03 1.564329e-05 ; 0.426385 1.083041e-01 1.158040e-02 3.450000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 497 - CD_Lyso_29 OE1_Lyso_64 1 0.000000e+00 1.245221e-06 ; 0.322060 -1.245221e-06 1.241230e-03 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 242 498 - CD_Lyso_29 OE2_Lyso_64 1 0.000000e+00 1.245221e-06 ; 0.322060 -1.245221e-06 1.241230e-03 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 242 499 - CD_Lyso_29 C_Lyso_64 1 0.000000e+00 5.397384e-06 ; 0.363928 -5.397384e-06 5.689300e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 500 CD_Lyso_29 CA_Lyso_67 1 1.315800e-02 1.754174e-04 ; 0.486946 2.467442e-01 1.662127e-01 2.500250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 520 CD_Lyso_29 CB_Lyso_67 1 3.793461e-03 1.131790e-05 ; 0.379421 3.178670e-01 6.531832e-01 3.382750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 521 CD_Lyso_29 CG_Lyso_67 1 2.501454e-03 4.848815e-06 ; 0.353108 3.226185e-01 7.157204e-01 2.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 522 @@ -23010,19 +24987,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 CE1_Lyso_67 1 1.632166e-03 2.383428e-06 ; 0.336827 2.794258e-01 3.117333e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 525 CD_Lyso_29 CE2_Lyso_67 1 1.632166e-03 2.383428e-06 ; 0.336827 2.794258e-01 3.117333e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 526 CD_Lyso_29 CZ_Lyso_67 1 2.624860e-03 5.583641e-06 ; 0.358621 3.084856e-01 5.452993e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 527 - CD_Lyso_29 CD1_Lyso_104 1 0.000000e+00 4.821178e-06 ; 0.360520 -4.821178e-06 9.994325e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 242 808 - CD_Lyso_29 CD2_Lyso_104 1 0.000000e+00 4.821178e-06 ; 0.360520 -4.821178e-06 9.994325e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 242 809 C_Lyso_29 O_Lyso_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.208220e-01 8.869694e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 243 248 C_Lyso_29 N_Lyso_31 1 0.000000e+00 1.117522e-06 ; 0.319169 -1.117522e-06 9.999961e-01 9.278752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 243 249 C_Lyso_29 CA_Lyso_31 1 0.000000e+00 6.057966e-06 ; 0.367446 -6.057966e-06 9.966027e-01 6.213237e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 250 C_Lyso_29 CB_Lyso_31 1 2.790691e-03 1.850669e-05 ; 0.433447 1.052046e-01 9.244765e-01 1.220967e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 251 + C_Lyso_29 CG_Lyso_31 1 0.000000e+00 1.224517e-06 ; 0.321611 -1.224517e-06 0.000000e+00 1.884426e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 252 + C_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.841108e-06 ; 0.332728 -1.841108e-06 0.000000e+00 2.903947e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 243 253 + C_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.785018e-06 ; 0.331872 -1.785018e-06 0.000000e+00 3.102991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 254 + C_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.473640e-06 ; 0.326612 -1.473640e-06 0.000000e+00 1.491200e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 255 + C_Lyso_29 NE2_Lyso_31 1 0.000000e+00 7.542052e-07 ; 0.308881 -7.542052e-07 0.000000e+00 8.575045e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 243 256 + C_Lyso_29 C_Lyso_31 1 0.000000e+00 1.435180e-06 ; 0.325893 -1.435180e-06 0.000000e+00 3.530195e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 257 + C_Lyso_29 O_Lyso_31 1 0.000000e+00 4.779373e-07 ; 0.297359 -4.779373e-07 0.000000e+00 2.920210e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 243 258 + C_Lyso_29 N_Lyso_32 1 0.000000e+00 1.768556e-06 ; 0.331616 -1.768556e-06 0.000000e+00 4.459030e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 243 259 + C_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.559467e-05 ; 0.397571 -1.559467e-05 0.000000e+00 5.154600e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 260 + C_Lyso_29 CB_Lyso_32 1 0.000000e+00 7.605983e-06 ; 0.374481 -7.605983e-06 0.000000e+00 5.361045e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 261 + C_Lyso_29 CG_Lyso_32 1 0.000000e+00 6.492790e-06 ; 0.369575 -6.492790e-06 0.000000e+00 1.572838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 262 + C_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.780180e-06 ; 0.331797 -1.780180e-06 0.000000e+00 6.715722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 263 + C_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.780180e-06 ; 0.331797 -1.780180e-06 0.000000e+00 6.715722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 264 + C_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.427637e-05 ; 0.394655 -1.427637e-05 0.000000e+00 2.661967e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 270 + C_Lyso_29 CD1_Lyso_33 1 0.000000e+00 5.047457e-06 ; 0.361901 -5.047457e-06 0.000000e+00 2.248133e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 271 + C_Lyso_29 CD2_Lyso_33 1 0.000000e+00 5.047457e-06 ; 0.361901 -5.047457e-06 0.000000e+00 2.248133e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 272 C_Lyso_29 CB_Lyso_67 1 4.783766e-03 4.646565e-05 ; 0.461913 1.231255e-01 1.540230e-02 8.475000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 521 C_Lyso_29 CD1_Lyso_67 1 5.052127e-03 2.724080e-05 ; 0.418753 2.342441e-01 1.306775e-01 2.164250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 523 C_Lyso_29 CD2_Lyso_67 1 5.052127e-03 2.724080e-05 ; 0.418753 2.342441e-01 1.306775e-01 2.164250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 524 C_Lyso_29 CE1_Lyso_67 1 3.332033e-03 2.003643e-05 ; 0.426434 1.385282e-01 2.071600e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 525 C_Lyso_29 CE2_Lyso_67 1 3.332033e-03 2.003643e-05 ; 0.426434 1.385282e-01 2.071600e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 526 - C_Lyso_29 OD1_Lyso_70 1 0.000000e+00 7.787115e-07 ; 0.309705 -7.787115e-07 4.950475e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 243 551 - C_Lyso_29 OD2_Lyso_70 1 0.000000e+00 7.787115e-07 ; 0.309705 -7.787115e-07 4.950475e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 243 552 C_Lyso_29 CD1_Lyso_104 1 1.418803e-02 8.715083e-05 ; 0.427949 5.774480e-01 1.552847e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 808 C_Lyso_29 CD2_Lyso_104 1 1.418803e-02 8.715083e-05 ; 0.427949 5.774480e-01 1.552847e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 809 C_Lyso_29 CE1_Lyso_104 1 1.925718e-02 8.641665e-05 ; 0.406132 1.072823e+00 1.453528e-01 4.989050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 810 @@ -23034,9 +25023,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 N_Lyso_31 1 0.000000e+00 4.275731e-07 ; 0.294612 -4.275731e-07 9.916382e-01 4.338342e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 244 249 O_Lyso_29 CA_Lyso_31 1 7.599467e-04 2.017769e-06 ; 0.372119 7.155416e-02 9.867553e-01 2.490195e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 250 O_Lyso_29 CB_Lyso_31 1 1.569534e-03 4.445409e-06 ; 0.376146 1.385382e-01 6.879304e-01 4.783928e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 251 - O_Lyso_29 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 258 - O_Lyso_29 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 266 + O_Lyso_29 CG_Lyso_31 1 0.000000e+00 5.772270e-07 ; 0.302073 -5.772270e-07 0.000000e+00 2.416262e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 252 + O_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.561712e-06 ; 0.328196 -1.561712e-06 0.000000e+00 3.736968e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 244 253 + O_Lyso_29 CD2_Lyso_31 1 0.000000e+00 2.066896e-06 ; 0.335951 -2.066896e-06 0.000000e+00 3.775328e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 254 + O_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.216536e-06 ; 0.321435 -1.216536e-06 0.000000e+00 3.212195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 255 + O_Lyso_29 NE2_Lyso_31 1 0.000000e+00 7.776733e-07 ; 0.309670 -7.776733e-07 0.000000e+00 2.221776e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 244 256 + O_Lyso_29 C_Lyso_31 1 0.000000e+00 4.073410e-07 ; 0.293425 -4.073410e-07 0.000000e+00 2.013361e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 257 + O_Lyso_29 O_Lyso_31 1 0.000000e+00 5.461763e-06 ; 0.364288 -5.461763e-06 0.000000e+00 1.159870e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 244 258 + O_Lyso_29 N_Lyso_32 1 0.000000e+00 2.314283e-07 ; 0.279920 -2.314283e-07 0.000000e+00 6.614297e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 244 259 + O_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.921115e-06 ; 0.333910 -1.921115e-06 0.000000e+00 1.136202e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 260 + O_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.543346e-06 ; 0.327873 -1.543346e-06 0.000000e+00 1.135328e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 261 + O_Lyso_29 CG_Lyso_32 1 0.000000e+00 5.313353e-06 ; 0.363452 -5.313353e-06 0.000000e+00 2.453036e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 262 + O_Lyso_29 CD1_Lyso_32 1 0.000000e+00 2.523107e-06 ; 0.341582 -2.523107e-06 0.000000e+00 1.431509e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 263 + O_Lyso_29 CD2_Lyso_32 1 0.000000e+00 2.523107e-06 ; 0.341582 -2.523107e-06 0.000000e+00 1.431509e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 264 + O_Lyso_29 C_Lyso_32 1 0.000000e+00 8.326320e-07 ; 0.311438 -8.326320e-07 0.000000e+00 1.507222e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 265 + O_Lyso_29 O_Lyso_32 1 0.000000e+00 6.209750e-06 ; 0.368205 -6.209750e-06 0.000000e+00 1.833023e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 244 266 + O_Lyso_29 CB_Lyso_33 1 0.000000e+00 2.062016e-06 ; 0.335885 -2.062016e-06 0.000000e+00 1.674867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 269 + O_Lyso_29 CG_Lyso_33 1 0.000000e+00 4.899541e-06 ; 0.361005 -4.899541e-06 0.000000e+00 4.666525e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 270 + O_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.717375e-06 ; 0.330805 -1.717375e-06 0.000000e+00 3.645502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 271 + O_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.717375e-06 ; 0.330805 -1.717375e-06 0.000000e+00 3.645502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 272 O_Lyso_29 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 274 + O_Lyso_29 CG2_Lyso_34 1 0.000000e+00 1.515980e-06 ; 0.327384 -1.515980e-06 0.000000e+00 1.518025e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 279 O_Lyso_29 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 281 O_Lyso_29 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 290 O_Lyso_29 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 296 @@ -23095,8 +25102,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 537 O_Lyso_29 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 543 O_Lyso_29 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 546 - O_Lyso_29 CB_Lyso_70 1 0.000000e+00 2.286936e-06 ; 0.338796 -2.286936e-06 5.973375e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 549 - O_Lyso_29 CG_Lyso_70 1 0.000000e+00 8.330812e-07 ; 0.311452 -8.330812e-07 1.372582e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 550 O_Lyso_29 OD1_Lyso_70 1 2.552940e-03 6.325649e-06 ; 0.367856 2.575823e-01 2.047565e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 244 551 O_Lyso_29 OD2_Lyso_70 1 2.552940e-03 6.325649e-06 ; 0.367856 2.575823e-01 2.047565e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 244 552 O_Lyso_29 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 554 @@ -23224,30 +25229,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 244 1284 N_Lyso_30 CA_Lyso_31 1 0.000000e+00 5.860353e-06 ; 0.366432 -5.860353e-06 9.999822e-01 9.998395e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 250 N_Lyso_30 CB_Lyso_31 1 0.000000e+00 5.208660e-06 ; 0.362850 -5.208660e-06 7.441335e-01 2.164670e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 245 251 - N_Lyso_30 C_Lyso_31 1 0.000000e+00 1.367331e-06 ; 0.324581 -1.367331e-06 1.722650e-04 4.617257e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 257 - N_Lyso_30 CD1_Lyso_104 1 0.000000e+00 2.048548e-06 ; 0.335702 -2.048548e-06 1.011725e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 808 - N_Lyso_30 CD2_Lyso_104 1 0.000000e+00 2.048548e-06 ; 0.335702 -2.048548e-06 1.011725e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 809 + N_Lyso_30 CG_Lyso_31 1 0.000000e+00 7.400789e-07 ; 0.308394 -7.400789e-07 0.000000e+00 2.289836e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 252 + N_Lyso_30 ND1_Lyso_31 1 0.000000e+00 7.422650e-07 ; 0.308470 -7.422650e-07 0.000000e+00 2.898343e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 245 253 + N_Lyso_30 CD2_Lyso_31 1 0.000000e+00 1.018799e-06 ; 0.316719 -1.018799e-06 0.000000e+00 3.070664e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 254 + N_Lyso_30 CE1_Lyso_31 1 0.000000e+00 1.799867e-06 ; 0.332101 -1.799867e-06 0.000000e+00 5.107752e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 255 + N_Lyso_30 NE2_Lyso_31 1 0.000000e+00 1.259592e-06 ; 0.322368 -1.259592e-06 0.000000e+00 2.717227e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 245 256 + N_Lyso_30 C_Lyso_31 1 0.000000e+00 8.777205e-07 ; 0.312809 -8.777205e-07 1.722650e-04 4.617257e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 257 + N_Lyso_30 O_Lyso_31 1 0.000000e+00 2.127304e-07 ; 0.277962 -2.127304e-07 0.000000e+00 1.572064e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 245 258 + N_Lyso_30 N_Lyso_32 1 0.000000e+00 2.579073e-07 ; 0.282459 -2.579073e-07 0.000000e+00 6.290160e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 245 259 + N_Lyso_30 CA_Lyso_32 1 0.000000e+00 8.418279e-06 ; 0.377661 -8.418279e-06 0.000000e+00 2.985000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 260 + N_Lyso_30 CG_Lyso_32 1 0.000000e+00 3.117004e-06 ; 0.347652 -3.117004e-06 0.000000e+00 1.072036e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 262 + N_Lyso_30 CD1_Lyso_32 1 0.000000e+00 3.073018e-06 ; 0.347241 -3.073018e-06 0.000000e+00 3.166417e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 263 + N_Lyso_30 CD2_Lyso_32 1 0.000000e+00 3.073018e-06 ; 0.347241 -3.073018e-06 0.000000e+00 3.166417e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 264 + N_Lyso_30 CG_Lyso_33 1 0.000000e+00 8.370611e-06 ; 0.377482 -8.370611e-06 0.000000e+00 2.864600e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 270 + N_Lyso_30 CD1_Lyso_33 1 0.000000e+00 2.943205e-06 ; 0.345994 -2.943205e-06 0.000000e+00 2.323250e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 271 + N_Lyso_30 CD2_Lyso_33 1 0.000000e+00 2.943205e-06 ; 0.345994 -2.943205e-06 0.000000e+00 2.323250e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 272 N_Lyso_30 CE1_Lyso_104 1 8.012679e-03 3.520120e-05 ; 0.404697 4.559718e-01 8.973195e-03 2.612500e-06 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 810 N_Lyso_30 CE2_Lyso_104 1 8.012679e-03 3.520120e-05 ; 0.404697 4.559718e-01 8.973195e-03 2.612500e-06 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 811 N_Lyso_30 CZ_Lyso_104 1 7.081132e-03 2.752891e-05 ; 0.396535 4.553616e-01 8.948510e-03 8.677650e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 812 CA_Lyso_30 CB_Lyso_31 1 0.000000e+00 2.715899e-05 ; 0.416383 -2.715899e-05 9.999831e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 251 + CA_Lyso_30 CG_Lyso_31 1 0.000000e+00 6.619204e-06 ; 0.370169 -6.619204e-06 0.000000e+00 5.876593e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 252 + CA_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.203237e-06 ; 0.362819 -5.203237e-06 0.000000e+00 3.021888e-01 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 246 253 + CA_Lyso_30 CD2_Lyso_31 1 0.000000e+00 6.822389e-06 ; 0.371103 -6.822389e-06 0.000000e+00 3.110579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 254 + CA_Lyso_30 CE1_Lyso_31 1 0.000000e+00 4.665681e-06 ; 0.359536 -4.665681e-06 0.000000e+00 9.490053e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 255 + CA_Lyso_30 NE2_Lyso_31 1 0.000000e+00 3.060376e-06 ; 0.347121 -3.060376e-06 0.000000e+00 5.443263e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 246 256 CA_Lyso_30 C_Lyso_31 1 0.000000e+00 5.710842e-06 ; 0.365644 -5.710842e-06 9.999673e-01 9.999398e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 257 CA_Lyso_30 O_Lyso_31 1 0.000000e+00 6.278947e-06 ; 0.368545 -6.278947e-06 2.771735e-01 4.182097e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 258 CA_Lyso_30 N_Lyso_32 1 0.000000e+00 1.489181e-05 ; 0.396046 -1.489181e-05 2.578494e-01 2.955483e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 246 259 CA_Lyso_30 CA_Lyso_32 1 0.000000e+00 9.589826e-05 ; 0.462542 -9.589826e-05 1.840268e-01 2.428778e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 260 + CA_Lyso_30 CB_Lyso_32 1 0.000000e+00 1.010155e-05 ; 0.383441 -1.010155e-05 0.000000e+00 6.139634e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 261 CA_Lyso_30 CG_Lyso_32 1 0.000000e+00 2.269871e-05 ; 0.410204 -2.269871e-05 3.854875e-03 1.264248e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 262 CA_Lyso_30 CD1_Lyso_32 1 0.000000e+00 8.042269e-06 ; 0.376225 -8.042269e-06 1.808155e-03 3.354171e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 263 CA_Lyso_30 CD2_Lyso_32 1 0.000000e+00 8.042269e-06 ; 0.376225 -8.042269e-06 1.808155e-03 3.354171e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 264 - CA_Lyso_30 CG_Lyso_70 1 0.000000e+00 1.153043e-05 ; 0.387692 -1.153043e-05 6.722500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 550 - CA_Lyso_30 CA_Lyso_104 1 0.000000e+00 5.907402e-05 ; 0.444239 -5.907402e-05 3.457500e-06 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 246 805 + CA_Lyso_30 C_Lyso_32 1 0.000000e+00 2.431103e-06 ; 0.340526 -2.431103e-06 0.000000e+00 1.157047e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 265 + CA_Lyso_30 O_Lyso_32 1 0.000000e+00 1.171500e-06 ; 0.320427 -1.171500e-06 0.000000e+00 1.998732e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 266 + CA_Lyso_30 N_Lyso_33 1 0.000000e+00 4.080687e-06 ; 0.355545 -4.080687e-06 0.000000e+00 2.960485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 246 267 + CA_Lyso_30 CA_Lyso_33 1 0.000000e+00 1.324601e-05 ; 0.392200 -1.324601e-05 0.000000e+00 1.034395e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 268 + CA_Lyso_30 CB_Lyso_33 1 0.000000e+00 8.430419e-06 ; 0.377706 -8.430419e-06 0.000000e+00 1.058550e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 269 + CA_Lyso_30 CG_Lyso_33 1 0.000000e+00 2.516006e-05 ; 0.413739 -2.516006e-05 0.000000e+00 2.200956e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 270 + CA_Lyso_30 CD1_Lyso_33 1 0.000000e+00 1.538012e-05 ; 0.397112 -1.538012e-05 0.000000e+00 1.294806e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 271 + CA_Lyso_30 CD2_Lyso_33 1 0.000000e+00 1.538012e-05 ; 0.397112 -1.538012e-05 0.000000e+00 1.294806e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 272 + CA_Lyso_30 O_Lyso_33 1 0.000000e+00 2.211972e-06 ; 0.337856 -2.211972e-06 0.000000e+00 2.724995e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 274 + CA_Lyso_30 CA_Lyso_34 1 0.000000e+00 3.261622e-05 ; 0.422785 -3.261622e-05 0.000000e+00 1.699452e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 276 + CA_Lyso_30 CB_Lyso_34 1 0.000000e+00 3.397813e-05 ; 0.424229 -3.397813e-05 0.000000e+00 2.248772e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 277 + CA_Lyso_30 CG2_Lyso_34 1 0.000000e+00 1.271588e-05 ; 0.390867 -1.271588e-05 0.000000e+00 2.842110e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 279 CA_Lyso_30 CD1_Lyso_104 1 1.967823e-02 1.423802e-04 ; 0.439789 6.799269e-01 2.466389e-02 6.609375e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 808 CA_Lyso_30 CD2_Lyso_104 1 1.967823e-02 1.423802e-04 ; 0.439789 6.799269e-01 2.466389e-02 6.609375e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 809 CA_Lyso_30 CE1_Lyso_104 1 1.128841e-02 4.014308e-05 ; 0.390688 7.935882e-01 1.221969e-01 3.396655e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 810 CA_Lyso_30 CE2_Lyso_104 1 1.128841e-02 4.014308e-05 ; 0.390688 7.935882e-01 1.221969e-01 3.396655e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 811 CA_Lyso_30 CZ_Lyso_104 1 7.316064e-03 2.551759e-05 ; 0.389428 5.243911e-01 8.979773e-02 8.415467e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 812 - CA_Lyso_30 O_Lyso_104 1 0.000000e+00 2.378133e-06 ; 0.339901 -2.378133e-06 3.388550e-04 1.689150e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 246 814 C_Lyso_30 CG_Lyso_31 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 6.683631e-01 9.539292e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 252 - C_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.221902e-06 ; 0.362927 -5.221902e-06 1.060800e-04 4.954048e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 253 + C_Lyso_30 ND1_Lyso_31 1 0.000000e+00 4.432987e-06 ; 0.358007 -4.432987e-06 1.060800e-04 4.954048e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 253 + C_Lyso_30 CD2_Lyso_31 1 0.000000e+00 5.363396e-06 ; 0.363736 -5.363396e-06 0.000000e+00 5.322650e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 254 + C_Lyso_30 CE1_Lyso_31 1 0.000000e+00 2.257482e-06 ; 0.338430 -2.257482e-06 0.000000e+00 1.794611e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 255 + C_Lyso_30 NE2_Lyso_31 1 0.000000e+00 1.551481e-06 ; 0.328016 -1.551481e-06 0.000000e+00 1.170607e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 256 C_Lyso_30 O_Lyso_31 1 0.000000e+00 2.462753e-06 ; 0.340893 -2.462753e-06 9.999984e-01 8.799885e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 258 C_Lyso_30 N_Lyso_32 1 0.000000e+00 4.021800e-06 ; 0.355114 -4.021800e-06 1.000000e+00 9.476096e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 247 259 C_Lyso_30 CA_Lyso_32 1 0.000000e+00 1.245140e-05 ; 0.390183 -1.245140e-05 9.998788e-01 7.549023e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 260 @@ -23255,7 +25290,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_30 CG_Lyso_32 1 0.000000e+00 7.158167e-05 ; 0.451405 -7.158167e-05 1.460801e-02 2.323463e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 262 C_Lyso_30 CD1_Lyso_32 1 0.000000e+00 4.214663e-06 ; 0.356503 -4.214663e-06 1.498622e-03 3.273065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 263 C_Lyso_30 CD2_Lyso_32 1 0.000000e+00 4.214663e-06 ; 0.356503 -4.214663e-06 1.498622e-03 3.273065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 264 - C_Lyso_30 CB_Lyso_70 1 0.000000e+00 7.340261e-06 ; 0.373373 -7.340261e-06 5.095775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 247 549 + C_Lyso_30 C_Lyso_32 1 0.000000e+00 1.502849e-06 ; 0.327147 -1.502849e-06 0.000000e+00 3.791770e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 265 + C_Lyso_30 O_Lyso_32 1 0.000000e+00 5.477182e-07 ; 0.300755 -5.477182e-07 0.000000e+00 3.150633e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 266 + C_Lyso_30 N_Lyso_33 1 0.000000e+00 5.449188e-07 ; 0.300627 -5.449188e-07 0.000000e+00 5.602877e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 247 267 + C_Lyso_30 CA_Lyso_33 1 0.000000e+00 4.819262e-06 ; 0.360508 -4.819262e-06 0.000000e+00 8.149350e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 268 + C_Lyso_30 CB_Lyso_33 1 0.000000e+00 2.661704e-06 ; 0.343107 -2.661704e-06 0.000000e+00 6.401540e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 247 269 + C_Lyso_30 CG_Lyso_33 1 0.000000e+00 7.386876e-06 ; 0.373570 -7.386876e-06 0.000000e+00 1.531457e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 270 + C_Lyso_30 CD1_Lyso_33 1 0.000000e+00 2.401260e-06 ; 0.340176 -2.401260e-06 0.000000e+00 7.491997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 271 + C_Lyso_30 CD2_Lyso_33 1 0.000000e+00 2.401260e-06 ; 0.340176 -2.401260e-06 0.000000e+00 7.491997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 272 + C_Lyso_30 O_Lyso_33 1 0.000000e+00 8.362439e-07 ; 0.311550 -8.362439e-07 0.000000e+00 1.550915e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 274 + C_Lyso_30 CG2_Lyso_34 1 0.000000e+00 4.772507e-06 ; 0.360215 -4.772507e-06 0.000000e+00 1.536457e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 279 C_Lyso_30 CG_Lyso_70 1 2.758646e-03 1.734849e-05 ; 0.429630 1.096656e-01 1.188781e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 550 C_Lyso_30 OD1_Lyso_70 1 1.219887e-03 2.330896e-06 ; 0.352263 1.596087e-01 3.107956e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 247 551 C_Lyso_30 OD2_Lyso_70 1 1.219887e-03 2.330896e-06 ; 0.352263 1.596087e-01 3.107956e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 247 552 @@ -23266,7 +25310,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_30 CZ_Lyso_104 1 6.218477e-03 1.810052e-05 ; 0.377863 5.340933e-01 5.085445e-02 4.561615e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 247 812 O_Lyso_30 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 248 O_Lyso_30 CB_Lyso_31 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 251 - O_Lyso_30 CG_Lyso_31 1 0.000000e+00 3.139187e-06 ; 0.347858 -3.139187e-06 3.900000e-07 4.681608e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 252 + O_Lyso_30 CG_Lyso_31 1 0.000000e+00 2.100895e-06 ; 0.336409 -2.100895e-06 3.900000e-07 4.681608e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 252 + O_Lyso_30 ND1_Lyso_31 1 0.000000e+00 2.946431e-06 ; 0.346025 -2.946431e-06 0.000000e+00 2.028095e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 248 253 + O_Lyso_30 CD2_Lyso_31 1 0.000000e+00 2.748606e-06 ; 0.344027 -2.748606e-06 0.000000e+00 2.296185e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 254 + O_Lyso_30 CE1_Lyso_31 1 0.000000e+00 8.286776e-07 ; 0.311314 -8.286776e-07 0.000000e+00 6.025280e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 255 + O_Lyso_30 NE2_Lyso_31 1 0.000000e+00 6.374239e-07 ; 0.304581 -6.374239e-07 0.000000e+00 4.385454e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 248 256 O_Lyso_30 C_Lyso_31 1 0.000000e+00 6.269026e-07 ; 0.304159 -6.269026e-07 9.999942e-01 9.824575e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 257 O_Lyso_30 O_Lyso_31 1 0.000000e+00 1.222450e-05 ; 0.389585 -1.222450e-05 1.000000e+00 8.605514e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 258 O_Lyso_30 N_Lyso_32 1 0.000000e+00 9.088225e-07 ; 0.313718 -9.088225e-07 9.999983e-01 5.775254e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 248 259 @@ -23275,8 +25323,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 CG_Lyso_32 1 0.000000e+00 8.514440e-06 ; 0.378018 -8.514440e-06 3.177192e-02 2.168697e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 262 O_Lyso_30 CD1_Lyso_32 1 0.000000e+00 1.769313e-06 ; 0.331627 -1.769313e-06 1.611411e-02 8.362263e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 263 O_Lyso_30 CD2_Lyso_32 1 0.000000e+00 1.769313e-06 ; 0.331627 -1.769313e-06 1.611411e-02 8.362263e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 264 - O_Lyso_30 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 266 - O_Lyso_30 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 274 + O_Lyso_30 C_Lyso_32 1 0.000000e+00 4.338482e-07 ; 0.294970 -4.338482e-07 0.000000e+00 1.993122e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 265 + O_Lyso_30 O_Lyso_32 1 0.000000e+00 5.949544e-06 ; 0.366894 -5.949544e-06 0.000000e+00 8.175041e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 266 + O_Lyso_30 N_Lyso_33 1 0.000000e+00 5.739316e-07 ; 0.301929 -5.739316e-07 0.000000e+00 5.189167e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 248 267 + O_Lyso_30 CA_Lyso_33 1 0.000000e+00 1.985376e-06 ; 0.334827 -1.985376e-06 0.000000e+00 7.607535e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 268 + O_Lyso_30 CB_Lyso_33 1 0.000000e+00 1.972892e-06 ; 0.334651 -1.972892e-06 0.000000e+00 6.208980e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 269 + O_Lyso_30 CG_Lyso_33 1 0.000000e+00 4.578704e-06 ; 0.358973 -4.578704e-06 0.000000e+00 1.377306e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 270 + O_Lyso_30 CD1_Lyso_33 1 0.000000e+00 1.776406e-06 ; 0.331738 -1.776406e-06 0.000000e+00 4.712817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 271 + O_Lyso_30 CD2_Lyso_33 1 0.000000e+00 1.776406e-06 ; 0.331738 -1.776406e-06 0.000000e+00 4.712817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 272 + O_Lyso_30 O_Lyso_33 1 0.000000e+00 4.281574e-06 ; 0.356972 -4.281574e-06 0.000000e+00 6.629547e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 274 + O_Lyso_30 CB_Lyso_34 1 0.000000e+00 4.164893e-06 ; 0.356151 -4.164893e-06 0.000000e+00 1.466990e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 277 + O_Lyso_30 CG2_Lyso_34 1 0.000000e+00 1.517250e-06 ; 0.327407 -1.517250e-06 0.000000e+00 1.526432e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 279 O_Lyso_30 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 281 O_Lyso_30 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 290 O_Lyso_30 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 296 @@ -23328,7 +25385,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 537 O_Lyso_30 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 543 O_Lyso_30 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 546 - O_Lyso_30 CB_Lyso_70 1 0.000000e+00 2.373344e-06 ; 0.339844 -2.373344e-06 4.512475e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 549 O_Lyso_30 OD1_Lyso_70 1 1.304722e-03 2.058406e-06 ; 0.341195 2.067498e-01 7.698960e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 248 551 O_Lyso_30 OD2_Lyso_70 1 1.304722e-03 2.058406e-06 ; 0.341195 2.067498e-01 7.698960e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 248 552 O_Lyso_30 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 554 @@ -23456,16 +25512,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 248 1284 N_Lyso_31 ND1_Lyso_31 1 0.000000e+00 2.296516e-05 ; 0.410603 -2.296516e-05 5.585714e-01 8.034432e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 249 253 N_Lyso_31 CD2_Lyso_31 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.073623e-01 8.408663e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 254 + N_Lyso_31 CE1_Lyso_31 1 0.000000e+00 1.478396e-06 ; 0.326700 -1.478396e-06 0.000000e+00 3.869535e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 255 + N_Lyso_31 NE2_Lyso_31 1 0.000000e+00 1.044730e-06 ; 0.317383 -1.044730e-06 0.000000e+00 2.931379e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 249 256 N_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.513408e-05 ; 0.396579 -1.513408e-05 1.000000e+00 9.999187e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 260 - N_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.628604e-06 ; 0.352083 -3.628604e-06 6.395100e-04 2.439880e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 261 + N_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.172185e-06 ; 0.348161 -3.172185e-06 6.395100e-04 2.439880e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 261 N_Lyso_31 CG_Lyso_32 1 0.000000e+00 6.432297e-06 ; 0.369287 -6.432297e-06 1.984065e-03 2.211799e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 262 - N_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.219150e-06 ; 0.337947 -2.219150e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 263 - N_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.219150e-06 ; 0.337947 -2.219150e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 264 + N_Lyso_31 CD1_Lyso_32 1 0.000000e+00 1.915258e-06 ; 0.333825 -1.915258e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 263 + N_Lyso_31 CD2_Lyso_32 1 0.000000e+00 1.915258e-06 ; 0.333825 -1.915258e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 264 + N_Lyso_31 C_Lyso_32 1 0.000000e+00 9.634219e-07 ; 0.315247 -9.634219e-07 0.000000e+00 6.338612e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 265 + N_Lyso_31 O_Lyso_32 1 0.000000e+00 2.692614e-07 ; 0.283475 -2.692614e-07 0.000000e+00 2.605546e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 249 266 + N_Lyso_31 N_Lyso_33 1 0.000000e+00 3.219215e-07 ; 0.287726 -3.219215e-07 0.000000e+00 8.180295e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 249 267 + N_Lyso_31 CA_Lyso_33 1 0.000000e+00 9.132699e-06 ; 0.380233 -9.132699e-06 0.000000e+00 5.532512e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 268 + N_Lyso_31 CB_Lyso_33 1 0.000000e+00 4.101527e-06 ; 0.355696 -4.101527e-06 0.000000e+00 3.072350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 269 + N_Lyso_31 CG_Lyso_33 1 0.000000e+00 3.699393e-06 ; 0.352650 -3.699393e-06 0.000000e+00 8.328122e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 270 + N_Lyso_31 CD1_Lyso_33 1 0.000000e+00 2.970056e-06 ; 0.346256 -2.970056e-06 0.000000e+00 2.476915e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 271 + N_Lyso_31 CD2_Lyso_33 1 0.000000e+00 2.970056e-06 ; 0.346256 -2.970056e-06 0.000000e+00 2.476915e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 272 N_Lyso_31 CG_Lyso_70 1 2.766432e-03 1.258081e-05 ; 0.407035 1.520797e-01 2.688782e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 550 N_Lyso_31 OD1_Lyso_70 1 9.155305e-04 1.114327e-06 ; 0.326756 1.880498e-01 5.372252e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 249 551 N_Lyso_31 OD2_Lyso_70 1 9.155305e-04 1.114327e-06 ; 0.326756 1.880498e-01 5.372252e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 249 552 - N_Lyso_31 CE1_Lyso_104 1 0.000000e+00 1.524401e-06 ; 0.327535 -1.524401e-06 1.064677e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 810 - N_Lyso_31 CE2_Lyso_104 1 0.000000e+00 1.524401e-06 ; 0.327535 -1.524401e-06 1.064677e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 811 N_Lyso_31 CZ_Lyso_104 1 1.643684e-03 5.150162e-06 ; 0.382531 1.311462e-01 2.070395e-03 1.229000e-05 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 812 CA_Lyso_31 CE1_Lyso_31 1 0.000000e+00 1.494981e-05 ; 0.396174 -1.494981e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 255 CA_Lyso_31 NE2_Lyso_31 1 0.000000e+00 1.254547e-05 ; 0.390428 -1.254547e-05 1.000000e+00 9.999998e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 250 256 @@ -23481,12 +25545,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_31 CG_Lyso_33 1 8.063453e-03 2.033097e-04 ; 0.541510 7.995102e-02 9.179066e-01 1.970834e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 270 CA_Lyso_31 CD1_Lyso_33 1 0.000000e+00 1.466101e-05 ; 0.395531 -1.466101e-05 1.712955e-03 3.535509e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 271 CA_Lyso_31 CD2_Lyso_33 1 0.000000e+00 1.466101e-05 ; 0.395531 -1.466101e-05 1.712955e-03 3.535509e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 272 + CA_Lyso_31 C_Lyso_33 1 0.000000e+00 6.689442e-06 ; 0.370495 -6.689442e-06 0.000000e+00 2.583047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 273 + CA_Lyso_31 O_Lyso_33 1 0.000000e+00 2.522127e-06 ; 0.341571 -2.522127e-06 0.000000e+00 3.242323e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 274 + CA_Lyso_31 N_Lyso_34 1 0.000000e+00 8.562590e-06 ; 0.378196 -8.562590e-06 0.000000e+00 3.381232e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 250 275 + CA_Lyso_31 CA_Lyso_34 1 0.000000e+00 2.994871e-05 ; 0.419789 -2.994871e-05 0.000000e+00 1.647095e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 276 + CA_Lyso_31 CB_Lyso_34 1 0.000000e+00 3.765698e-05 ; 0.427878 -3.765698e-05 0.000000e+00 1.862088e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 277 + CA_Lyso_31 OG1_Lyso_34 1 0.000000e+00 3.755032e-06 ; 0.353089 -3.755032e-06 0.000000e+00 7.562420e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 250 278 + CA_Lyso_31 CG2_Lyso_34 1 0.000000e+00 1.870394e-05 ; 0.403640 -1.870394e-05 0.000000e+00 1.473909e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 279 + CA_Lyso_31 O_Lyso_34 1 0.000000e+00 4.255281e-06 ; 0.356788 -4.255281e-06 0.000000e+00 1.691457e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 281 + CA_Lyso_31 CE_Lyso_35 1 0.000000e+00 3.361901e-05 ; 0.423853 -3.361901e-05 0.000000e+00 2.088677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 287 + CA_Lyso_31 NZ_Lyso_35 1 0.000000e+00 1.378934e-05 ; 0.393516 -1.378934e-05 0.000000e+00 2.092055e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 250 288 CA_Lyso_31 CA_Lyso_66 1 2.530472e-02 8.219992e-04 ; 0.564865 1.947473e-01 6.111214e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 512 CA_Lyso_31 CB_Lyso_66 1 2.179334e-02 4.077324e-04 ; 0.515239 2.912142e-01 3.911093e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 513 CA_Lyso_31 CG_Lyso_66 1 2.965546e-02 7.474813e-04 ; 0.541480 2.941367e-01 4.137341e-01 1.176500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 514 CA_Lyso_31 CD1_Lyso_66 1 1.353890e-02 1.755016e-04 ; 0.484674 2.611115e-01 2.191447e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 515 CA_Lyso_31 CD2_Lyso_66 1 1.353890e-02 1.755016e-04 ; 0.484674 2.611115e-01 2.191447e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 516 - CA_Lyso_31 O_Lyso_66 1 0.000000e+00 4.245319e-06 ; 0.356719 -4.245319e-06 1.246847e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 518 CA_Lyso_31 CA_Lyso_67 1 1.418245e-02 4.649042e-04 ; 0.565721 1.081630e-01 1.154901e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 520 CA_Lyso_31 CB_Lyso_70 1 2.174102e-02 4.181168e-04 ; 0.517610 2.826194e-01 3.314913e-01 2.468000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 549 CA_Lyso_31 CG_Lyso_70 1 6.965511e-03 3.634740e-05 ; 0.416473 3.337126e-01 8.860465e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 550 @@ -23497,15 +25570,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_31 CZ_Lyso_104 1 1.645461e-02 1.407502e-04 ; 0.452231 4.809128e-01 1.322326e-02 1.507997e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 250 812 CB_Lyso_31 CA_Lyso_32 1 0.000000e+00 4.983495e-05 ; 0.437987 -4.983495e-05 1.000000e+00 9.999980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 260 CB_Lyso_31 CB_Lyso_32 1 0.000000e+00 1.636220e-04 ; 0.483601 -1.636220e-04 6.166603e-02 5.137862e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 261 - CB_Lyso_31 CG_Lyso_32 1 0.000000e+00 3.554311e-05 ; 0.425823 -3.554311e-05 7.957925e-04 2.858622e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 262 + CB_Lyso_31 CG_Lyso_32 1 0.000000e+00 3.265629e-05 ; 0.422828 -3.265629e-05 7.957925e-04 2.858622e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 262 + CB_Lyso_31 CD1_Lyso_32 1 0.000000e+00 9.762688e-06 ; 0.382353 -9.762688e-06 0.000000e+00 6.161791e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 263 + CB_Lyso_31 CD2_Lyso_32 1 0.000000e+00 9.762688e-06 ; 0.382353 -9.762688e-06 0.000000e+00 6.161791e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 264 CB_Lyso_31 C_Lyso_32 1 0.000000e+00 9.640868e-06 ; 0.381953 -9.640868e-06 9.126484e-01 5.597869e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 265 CB_Lyso_31 O_Lyso_32 1 0.000000e+00 1.535861e-05 ; 0.397066 -1.535861e-05 7.017753e-02 2.362457e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 266 CB_Lyso_31 N_Lyso_33 1 0.000000e+00 4.330013e-05 ; 0.432887 -4.330013e-05 8.775262e-03 8.941441e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 267 CB_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.656011e-04 ; 0.484085 -1.656011e-04 6.319677e-02 1.247371e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 268 - CB_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.280006e-05 ; 0.391082 -1.280006e-05 9.132200e-04 5.780527e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 269 + CB_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.172391e-05 ; 0.388230 -1.172391e-05 9.132200e-04 5.780527e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 269 CB_Lyso_31 CG_Lyso_33 1 7.015356e-03 1.335852e-04 ; 0.516755 9.210454e-02 6.558865e-01 1.114586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 270 CB_Lyso_31 CD1_Lyso_33 1 4.297536e-03 4.925387e-05 ; 0.474829 9.374297e-02 3.421862e-01 5.634496e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 271 CB_Lyso_31 CD2_Lyso_33 1 4.297536e-03 4.925387e-05 ; 0.474829 9.374297e-02 3.421862e-01 5.634496e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 272 + CB_Lyso_31 C_Lyso_33 1 0.000000e+00 3.774033e-06 ; 0.353238 -3.774033e-06 0.000000e+00 2.647861e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 273 + CB_Lyso_31 O_Lyso_33 1 0.000000e+00 2.713035e-06 ; 0.343654 -2.713035e-06 0.000000e+00 3.430641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 274 + CB_Lyso_31 N_Lyso_34 1 0.000000e+00 4.369771e-06 ; 0.357579 -4.369771e-06 0.000000e+00 4.952292e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 275 + CB_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.913172e-05 ; 0.404402 -1.913172e-05 0.000000e+00 2.011317e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 276 + CB_Lyso_31 CB_Lyso_34 1 0.000000e+00 2.365561e-05 ; 0.411618 -2.365561e-05 0.000000e+00 1.834801e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 277 + CB_Lyso_31 OG1_Lyso_34 1 0.000000e+00 4.966006e-06 ; 0.361410 -4.966006e-06 0.000000e+00 7.602690e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 251 278 + CB_Lyso_31 CG2_Lyso_34 1 0.000000e+00 1.537259e-05 ; 0.397096 -1.537259e-05 0.000000e+00 1.487146e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 279 + CB_Lyso_31 O_Lyso_34 1 0.000000e+00 2.072501e-06 ; 0.336027 -2.072501e-06 0.000000e+00 1.732847e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 281 + CB_Lyso_31 CG_Lyso_35 1 0.000000e+00 1.611004e-05 ; 0.398650 -1.611004e-05 0.000000e+00 1.914902e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 285 + CB_Lyso_31 CD_Lyso_35 1 0.000000e+00 1.677080e-05 ; 0.399987 -1.677080e-05 0.000000e+00 2.533677e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 286 + CB_Lyso_31 CE_Lyso_35 1 0.000000e+00 1.750976e-05 ; 0.401427 -1.750976e-05 0.000000e+00 3.465370e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 287 + CB_Lyso_31 NZ_Lyso_35 1 0.000000e+00 7.093386e-06 ; 0.372310 -7.093386e-06 0.000000e+00 3.167980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 251 288 CB_Lyso_31 CA_Lyso_66 1 1.583225e-02 1.974208e-04 ; 0.481550 3.174187e-01 6.475728e-01 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 512 CB_Lyso_31 CB_Lyso_66 1 5.004944e-03 1.876982e-05 ; 0.394164 3.336401e-01 8.848110e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 513 CB_Lyso_31 CG_Lyso_66 1 7.313417e-03 3.940337e-05 ; 0.418699 3.393496e-01 9.875624e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 514 @@ -23515,19 +25602,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_31 O_Lyso_66 1 3.710026e-03 1.616176e-05 ; 0.404128 2.129145e-01 8.668629e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 518 CB_Lyso_31 N_Lyso_67 1 2.757601e-03 1.991533e-05 ; 0.439652 9.545870e-02 9.044305e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 519 CB_Lyso_31 CA_Lyso_67 1 2.032325e-02 4.206603e-04 ; 0.523990 2.454678e-01 1.621800e-01 5.500000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 520 - CB_Lyso_31 CB_Lyso_67 1 0.000000e+00 1.668582e-05 ; 0.399818 -1.668582e-05 8.494675e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 521 - CB_Lyso_31 CA_Lyso_70 1 0.000000e+00 5.245455e-05 ; 0.439861 -5.245455e-05 2.066000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 548 CB_Lyso_31 CB_Lyso_70 1 1.391878e-02 2.156459e-04 ; 0.499294 2.245955e-01 1.085344e-01 1.072500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 549 CB_Lyso_31 CG_Lyso_70 1 6.202003e-03 2.843544e-05 ; 0.407588 3.381770e-01 9.655279e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 550 CB_Lyso_31 OD1_Lyso_70 1 1.242098e-03 1.170187e-06 ; 0.313100 3.296071e-01 8.187408e-01 2.501500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 251 551 CB_Lyso_31 OD2_Lyso_70 1 1.242098e-03 1.170187e-06 ; 0.313100 3.296071e-01 8.187408e-01 2.501500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 251 552 - CB_Lyso_31 CE1_Lyso_104 1 0.000000e+00 8.420615e-06 ; 0.377670 -8.420615e-06 1.230275e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 810 - CB_Lyso_31 CE2_Lyso_104 1 0.000000e+00 8.420615e-06 ; 0.377670 -8.420615e-06 1.230275e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 811 - CB_Lyso_31 CZ_Lyso_104 1 0.000000e+00 7.109991e-06 ; 0.372382 -7.109991e-06 4.995425e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 812 CG_Lyso_31 O_Lyso_31 1 0.000000e+00 4.087249e-06 ; 0.355593 -4.087249e-06 1.000000e+00 7.007610e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 258 CG_Lyso_31 N_Lyso_32 1 0.000000e+00 1.963726e-06 ; 0.334521 -1.963726e-06 1.000000e+00 7.893254e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 259 CG_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.170303e-05 ; 0.388173 -1.170303e-05 1.000000e+00 4.278621e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 260 CG_Lyso_31 CB_Lyso_32 1 0.000000e+00 6.354480e-05 ; 0.446948 -6.354480e-05 7.031605e-03 4.950142e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 261 + CG_Lyso_31 CG_Lyso_32 1 0.000000e+00 9.213708e-06 ; 0.380513 -9.213708e-06 0.000000e+00 4.456460e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 262 + CG_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.519439e-06 ; 0.341540 -2.519439e-06 0.000000e+00 6.307460e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 263 + CG_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.519439e-06 ; 0.341540 -2.519439e-06 0.000000e+00 6.307460e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 264 CG_Lyso_31 C_Lyso_32 1 2.013484e-03 9.851030e-06 ; 0.412024 1.028857e-01 7.887284e-01 1.089218e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 265 CG_Lyso_31 O_Lyso_32 1 8.302435e-04 2.244329e-06 ; 0.373233 7.678290e-02 4.128931e-01 9.422477e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 266 CG_Lyso_31 N_Lyso_33 1 0.000000e+00 3.047200e-06 ; 0.346996 -3.047200e-06 1.177792e-02 7.030412e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 267 @@ -23536,7 +25621,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_31 CG_Lyso_33 1 5.660579e-03 6.998673e-05 ; 0.480868 1.144580e-01 2.669880e-01 2.951004e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 270 CG_Lyso_31 CD1_Lyso_33 1 4.740086e-03 3.546795e-05 ; 0.442257 1.583712e-01 3.527157e-01 1.674637e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 271 CG_Lyso_31 CD2_Lyso_33 1 4.740086e-03 3.546795e-05 ; 0.442257 1.583712e-01 3.527157e-01 1.674637e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 272 - CG_Lyso_31 CB_Lyso_49 1 0.000000e+00 5.981708e-06 ; 0.367059 -5.981708e-06 2.533725e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 387 + CG_Lyso_31 C_Lyso_33 1 0.000000e+00 2.654174e-06 ; 0.343026 -2.654174e-06 0.000000e+00 1.657405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 273 + CG_Lyso_31 O_Lyso_33 1 0.000000e+00 5.099904e-07 ; 0.298972 -5.099904e-07 0.000000e+00 6.203760e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 274 + CG_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.474479e-05 ; 0.395719 -1.474479e-05 0.000000e+00 3.366477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 276 + CG_Lyso_31 CB_Lyso_34 1 0.000000e+00 1.554959e-05 ; 0.397475 -1.554959e-05 0.000000e+00 5.039407e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 277 + CG_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.235335e-06 ; 0.321846 -1.235335e-06 0.000000e+00 2.460140e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 252 278 + CG_Lyso_31 CG2_Lyso_34 1 0.000000e+00 5.667233e-06 ; 0.365410 -5.667233e-06 0.000000e+00 5.301942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 279 + CG_Lyso_31 CD_Lyso_35 1 0.000000e+00 6.390597e-06 ; 0.369087 -6.390597e-06 0.000000e+00 1.527692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 286 + CG_Lyso_31 CE_Lyso_35 1 0.000000e+00 6.877355e-06 ; 0.371351 -6.877355e-06 0.000000e+00 2.525760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 287 + CG_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.766638e-06 ; 0.344215 -2.766638e-06 0.000000e+00 2.207033e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 252 288 CG_Lyso_31 CA_Lyso_66 1 8.213471e-03 5.345191e-05 ; 0.432089 3.155224e-01 6.243688e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 512 CG_Lyso_31 CB_Lyso_66 1 2.820704e-03 6.033680e-06 ; 0.358953 3.296649e-01 8.196533e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 513 CG_Lyso_31 CG_Lyso_66 1 3.689047e-03 1.002339e-05 ; 0.373551 3.394327e-01 9.891423e-01 2.497750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 514 @@ -23544,11 +25637,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_31 CD2_Lyso_66 1 2.231385e-03 3.716535e-06 ; 0.344292 3.349277e-01 9.070070e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 516 CG_Lyso_31 C_Lyso_66 1 5.230880e-03 2.500982e-05 ; 0.410446 2.735136e-01 2.782116e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 517 CG_Lyso_31 O_Lyso_66 1 2.595027e-03 6.754807e-06 ; 0.370890 2.492360e-01 1.743765e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 518 - CG_Lyso_31 N_Lyso_67 1 0.000000e+00 1.935999e-06 ; 0.334125 -1.935999e-06 2.251925e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 519 - CG_Lyso_31 CB_Lyso_69 1 0.000000e+00 1.059798e-05 ; 0.384977 -1.059798e-05 1.761250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 540 - CG_Lyso_31 CG_Lyso_69 1 0.000000e+00 6.535048e-06 ; 0.369775 -6.535048e-06 1.170640e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 541 - CG_Lyso_31 CD_Lyso_69 1 0.000000e+00 4.255760e-06 ; 0.356792 -4.255760e-06 2.221250e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 542 - CG_Lyso_31 NE2_Lyso_69 1 0.000000e+00 2.774184e-06 ; 0.344293 -2.774184e-06 9.229875e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 252 544 CG_Lyso_31 CG_Lyso_70 1 4.543114e-03 1.522652e-05 ; 0.386849 3.388806e-01 9.786893e-01 2.499000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 550 CG_Lyso_31 OD1_Lyso_70 1 1.399916e-03 1.467576e-06 ; 0.318725 3.338436e-01 8.882821e-01 2.498000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 252 551 CG_Lyso_31 OD2_Lyso_70 1 1.399916e-03 1.467576e-06 ; 0.318725 3.338436e-01 8.882821e-01 2.498000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 252 552 @@ -23557,6 +25645,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 N_Lyso_32 1 0.000000e+00 1.264917e-05 ; 0.390696 -1.264917e-05 6.742110e-01 2.755444e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 259 ND1_Lyso_31 CA_Lyso_32 1 0.000000e+00 3.300126e-05 ; 0.423199 -3.300126e-05 3.532239e-01 2.324679e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 260 ND1_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.572039e-06 ; 0.351622 -3.572039e-06 2.971697e-03 4.500012e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 261 + ND1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.066790e-05 ; 0.385188 -1.066790e-05 0.000000e+00 3.638466e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 262 + ND1_Lyso_31 CD1_Lyso_32 1 0.000000e+00 5.145026e-06 ; 0.362479 -5.145026e-06 0.000000e+00 1.392757e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 263 + ND1_Lyso_31 CD2_Lyso_32 1 0.000000e+00 5.145026e-06 ; 0.362479 -5.145026e-06 0.000000e+00 1.392757e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 264 ND1_Lyso_31 C_Lyso_32 1 0.000000e+00 1.564047e-06 ; 0.328237 -1.564047e-06 2.865188e-02 8.750907e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 265 ND1_Lyso_31 O_Lyso_32 1 0.000000e+00 1.355969e-06 ; 0.324355 -1.355969e-06 3.536431e-02 8.677132e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 266 ND1_Lyso_31 N_Lyso_33 1 0.000000e+00 1.089667e-06 ; 0.318499 -1.089667e-06 4.370280e-03 1.352417e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 267 @@ -23565,7 +25656,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 CG_Lyso_33 1 0.000000e+00 6.785956e-06 ; 0.370938 -6.785956e-06 4.996880e-03 3.926295e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 270 ND1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 3.609883e-06 ; 0.351931 -3.609883e-06 5.073660e-03 2.830562e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 271 ND1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 3.609883e-06 ; 0.351931 -3.609883e-06 5.073660e-03 2.830562e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 272 - ND1_Lyso_31 CB_Lyso_49 1 0.000000e+00 4.177635e-06 ; 0.356241 -4.177635e-06 5.025500e-04 1.943000e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 387 + ND1_Lyso_31 C_Lyso_33 1 0.000000e+00 2.274943e-06 ; 0.338647 -2.274943e-06 0.000000e+00 3.840655e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 273 + ND1_Lyso_31 O_Lyso_33 1 0.000000e+00 1.405053e-06 ; 0.325318 -1.405053e-06 0.000000e+00 6.692657e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 274 + ND1_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.150486e-05 ; 0.387621 -1.150486e-05 0.000000e+00 4.044315e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 276 + ND1_Lyso_31 CB_Lyso_34 1 0.000000e+00 1.195312e-05 ; 0.388857 -1.195312e-05 0.000000e+00 5.432715e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 277 + ND1_Lyso_31 OG1_Lyso_34 1 0.000000e+00 9.308124e-07 ; 0.314344 -9.308124e-07 0.000000e+00 2.286385e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 253 278 + ND1_Lyso_31 CG2_Lyso_34 1 0.000000e+00 3.183098e-06 ; 0.348260 -3.183098e-06 0.000000e+00 5.641395e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 279 + ND1_Lyso_31 CD_Lyso_35 1 0.000000e+00 5.141597e-06 ; 0.362458 -5.141597e-06 0.000000e+00 2.221515e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 286 + ND1_Lyso_31 CE_Lyso_35 1 0.000000e+00 5.483052e-06 ; 0.364406 -5.483052e-06 0.000000e+00 3.530463e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 287 + ND1_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.168960e-06 ; 0.337304 -2.168960e-06 0.000000e+00 2.714235e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 253 288 ND1_Lyso_31 CA_Lyso_66 1 3.900588e-03 1.161245e-05 ; 0.379285 3.275489e-01 7.869492e-01 2.501000e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 512 ND1_Lyso_31 CB_Lyso_66 1 2.269964e-03 3.878983e-06 ; 0.345767 3.320932e-01 8.588606e-01 2.501250e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 513 ND1_Lyso_31 CG_Lyso_66 1 2.814049e-03 5.840890e-06 ; 0.357156 3.389412e-01 9.798318e-01 2.502000e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 514 @@ -23581,7 +25680,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 CD_Lyso_69 1 2.732241e-03 1.352494e-05 ; 0.412828 1.379885e-01 2.050196e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 542 ND1_Lyso_31 OE1_Lyso_69 1 1.180347e-03 3.378277e-06 ; 0.376803 1.031012e-01 1.047716e-02 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 543 ND1_Lyso_31 NE2_Lyso_69 1 1.920179e-03 5.183900e-06 ; 0.373152 1.778144e-01 4.411833e-02 0.000000e+00 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 253 544 - ND1_Lyso_31 C_Lyso_69 1 0.000000e+00 2.500290e-06 ; 0.341323 -2.500290e-06 2.565800e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 545 ND1_Lyso_31 N_Lyso_70 1 1.853077e-03 8.218968e-06 ; 0.405341 1.044503e-01 1.075270e-02 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 547 ND1_Lyso_31 CA_Lyso_70 1 1.265022e-02 1.482654e-04 ; 0.476603 2.698339e-01 2.591934e-01 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 548 ND1_Lyso_31 CB_Lyso_70 1 7.941773e-03 4.678739e-05 ; 0.424980 3.370126e-01 9.441351e-01 2.502000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 549 @@ -23593,6 +25691,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 N_Lyso_32 1 0.000000e+00 3.053918e-06 ; 0.347060 -3.053918e-06 9.960975e-01 2.950624e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 254 259 CD2_Lyso_31 CA_Lyso_32 1 1.212071e-03 5.017969e-06 ; 0.400713 7.319279e-02 9.962834e-01 2.436199e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 260 CD2_Lyso_31 CB_Lyso_32 1 0.000000e+00 6.870938e-05 ; 0.449868 -6.870938e-05 9.187860e-02 4.871730e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 261 + CD2_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.583513e-05 ; 0.398078 -1.583513e-05 0.000000e+00 4.163390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 262 + CD2_Lyso_31 CD1_Lyso_32 1 0.000000e+00 4.867611e-06 ; 0.360808 -4.867611e-06 0.000000e+00 1.046081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 263 + CD2_Lyso_31 CD2_Lyso_32 1 0.000000e+00 4.867611e-06 ; 0.360808 -4.867611e-06 0.000000e+00 1.046081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 264 CD2_Lyso_31 C_Lyso_32 1 9.034532e-04 1.647371e-06 ; 0.349527 1.238682e-01 9.896420e-01 9.126722e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 265 CD2_Lyso_31 O_Lyso_32 1 3.622481e-04 2.670495e-07 ; 0.300560 1.228459e-01 9.467793e-01 8.904903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 266 CD2_Lyso_31 N_Lyso_33 1 1.951380e-03 5.246736e-06 ; 0.372899 1.814405e-01 5.134744e-01 1.563959e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 254 267 @@ -23601,13 +25702,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 CG_Lyso_33 1 2.821853e-03 1.246997e-05 ; 0.405093 1.596405e-01 9.306809e-01 4.312104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 270 CD2_Lyso_31 CD1_Lyso_33 1 1.217364e-03 2.089258e-06 ; 0.346015 1.773328e-01 9.538752e-01 3.144316e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 271 CD2_Lyso_31 CD2_Lyso_33 1 1.217364e-03 2.089258e-06 ; 0.346015 1.773328e-01 9.538752e-01 3.144316e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 272 - CD2_Lyso_31 C_Lyso_33 1 0.000000e+00 3.168884e-06 ; 0.348131 -3.168884e-06 1.032642e-03 4.340618e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 273 - CD2_Lyso_31 CG_Lyso_45 1 0.000000e+00 8.204573e-06 ; 0.376852 -8.204573e-06 2.086825e-04 2.317250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 354 - CD2_Lyso_31 CA_Lyso_46 1 0.000000e+00 2.040484e-05 ; 0.406579 -2.040484e-05 3.613250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 361 - CD2_Lyso_31 CG_Lyso_46 1 0.000000e+00 2.528000e-05 ; 0.413903 -2.528000e-05 3.137500e-06 1.250750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 363 + CD2_Lyso_31 C_Lyso_33 1 0.000000e+00 3.036567e-06 ; 0.346895 -3.036567e-06 1.032642e-03 4.340618e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 273 + CD2_Lyso_31 O_Lyso_33 1 0.000000e+00 3.673547e-06 ; 0.352444 -3.673547e-06 0.000000e+00 8.195715e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 274 + CD2_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.566490e-05 ; 0.397720 -1.566490e-05 0.000000e+00 5.339275e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 276 + CD2_Lyso_31 CB_Lyso_34 1 0.000000e+00 7.509740e-06 ; 0.374084 -7.509740e-06 0.000000e+00 6.459980e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 277 + CD2_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.232425e-06 ; 0.321783 -1.232425e-06 0.000000e+00 2.419455e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 254 278 + CD2_Lyso_31 CG2_Lyso_34 1 0.000000e+00 4.123759e-06 ; 0.355856 -4.123759e-06 0.000000e+00 7.273707e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 279 + CD2_Lyso_31 CB_Lyso_35 1 0.000000e+00 6.352479e-06 ; 0.368903 -6.352479e-06 0.000000e+00 1.468712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 284 + CD2_Lyso_31 CG_Lyso_35 1 0.000000e+00 6.647929e-06 ; 0.370303 -6.647929e-06 0.000000e+00 1.992845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 285 + CD2_Lyso_31 CD_Lyso_35 1 0.000000e+00 7.053426e-06 ; 0.372135 -7.053426e-06 0.000000e+00 3.029537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 286 + CD2_Lyso_31 CE_Lyso_35 1 0.000000e+00 7.310591e-06 ; 0.373247 -7.310591e-06 0.000000e+00 3.951290e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 287 + CD2_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.973817e-06 ; 0.346292 -2.973817e-06 0.000000e+00 3.719210e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 254 288 CD2_Lyso_31 CD1_Lyso_46 1 2.752566e-03 1.931959e-05 ; 0.437566 9.804323e-02 9.505480e-03 2.225000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 364 CD2_Lyso_31 CD2_Lyso_46 1 2.752566e-03 1.931959e-05 ; 0.437566 9.804323e-02 9.505480e-03 2.225000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 365 - CD2_Lyso_31 CA_Lyso_49 1 0.000000e+00 1.491580e-05 ; 0.396099 -1.491580e-05 5.660500e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 386 CD2_Lyso_31 CB_Lyso_49 1 5.472489e-03 3.686971e-05 ; 0.434591 2.030673e-01 7.172280e-02 4.997750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 387 CD2_Lyso_31 CA_Lyso_66 1 1.111193e-02 1.070696e-04 ; 0.461296 2.883052e-01 3.698182e-01 1.675000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 512 CD2_Lyso_31 CB_Lyso_66 1 4.074814e-03 1.299843e-05 ; 0.383675 3.193482e-01 6.720689e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 513 @@ -23615,11 +25722,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 CD1_Lyso_66 1 2.245973e-03 3.745306e-06 ; 0.344361 3.367145e-01 9.387355e-01 2.500500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 515 CD2_Lyso_31 CD2_Lyso_66 1 2.245973e-03 3.745306e-06 ; 0.344361 3.367145e-01 9.387355e-01 2.500500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 516 CD2_Lyso_31 C_Lyso_66 1 1.811030e-03 1.155609e-05 ; 0.430673 7.095457e-02 5.644102e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 517 - CD2_Lyso_31 O_Lyso_66 1 0.000000e+00 8.824341e-07 ; 0.312949 -8.824341e-07 9.288850e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 518 - CD2_Lyso_31 CG_Lyso_69 1 0.000000e+00 7.868273e-06 ; 0.375540 -7.868273e-06 2.953575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 541 - CD2_Lyso_31 CD_Lyso_69 1 0.000000e+00 3.719184e-06 ; 0.352807 -3.719184e-06 8.576500e-05 1.784750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 542 - CD2_Lyso_31 CA_Lyso_70 1 0.000000e+00 2.336771e-05 ; 0.411198 -2.336771e-05 8.182500e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 548 - CD2_Lyso_31 CB_Lyso_70 1 0.000000e+00 6.532508e-06 ; 0.369763 -6.532508e-06 1.173715e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 549 CD2_Lyso_31 CG_Lyso_70 1 9.260381e-04 2.281390e-06 ; 0.367504 9.397196e-02 8.789225e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 550 CD2_Lyso_31 OD1_Lyso_70 1 3.396466e-04 3.266279e-07 ; 0.314175 8.829606e-02 7.879837e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 254 551 CD2_Lyso_31 OD2_Lyso_70 1 3.396466e-04 3.266279e-07 ; 0.314175 8.829606e-02 7.879837e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 254 552 @@ -23628,7 +25730,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_31 N_Lyso_32 1 0.000000e+00 3.678276e-06 ; 0.352482 -3.678276e-06 1.877663e-01 9.735490e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 255 259 CE1_Lyso_31 CA_Lyso_32 1 0.000000e+00 2.393258e-05 ; 0.412018 -2.393258e-05 2.313661e-01 1.164746e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 260 CE1_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.483351e-06 ; 0.350886 -3.483351e-06 1.759713e-03 2.182131e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 261 - CE1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.442641e-05 ; 0.394999 -1.442641e-05 1.809950e-04 2.210206e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 262 + CE1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.028783e-05 ; 0.384026 -1.028783e-05 1.809950e-04 2.210206e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 262 + CE1_Lyso_31 CD1_Lyso_32 1 0.000000e+00 3.442415e-06 ; 0.350541 -3.442415e-06 0.000000e+00 7.453845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 263 + CE1_Lyso_31 CD2_Lyso_32 1 0.000000e+00 3.442415e-06 ; 0.350541 -3.442415e-06 0.000000e+00 7.453845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 264 CE1_Lyso_31 C_Lyso_32 1 0.000000e+00 3.408260e-06 ; 0.350250 -3.408260e-06 8.159127e-02 4.785158e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 255 265 CE1_Lyso_31 O_Lyso_32 1 0.000000e+00 2.308476e-06 ; 0.339060 -2.308476e-06 1.875746e-01 7.511514e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 255 266 CE1_Lyso_31 N_Lyso_33 1 0.000000e+00 3.329905e-07 ; 0.288538 -3.329905e-07 3.707352e-03 6.606207e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 255 267 @@ -23637,6 +25741,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_31 CG_Lyso_33 1 0.000000e+00 7.635949e-05 ; 0.453843 -7.635949e-05 9.960687e-03 4.400780e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 270 CE1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 6.494952e-06 ; 0.369585 -6.494952e-06 1.877962e-03 2.317720e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 271 CE1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 6.494952e-06 ; 0.369585 -6.494952e-06 1.877962e-03 2.317720e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 272 + CE1_Lyso_31 C_Lyso_33 1 0.000000e+00 3.034234e-06 ; 0.346873 -3.034234e-06 0.000000e+00 4.315190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 255 273 + CE1_Lyso_31 O_Lyso_33 1 0.000000e+00 2.528392e-06 ; 0.341641 -2.528392e-06 0.000000e+00 7.172147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 255 274 + CE1_Lyso_31 CA_Lyso_34 1 0.000000e+00 9.691360e-06 ; 0.382119 -9.691360e-06 0.000000e+00 5.793010e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 276 + CE1_Lyso_31 CB_Lyso_34 1 0.000000e+00 7.569382e-06 ; 0.374330 -7.569382e-06 0.000000e+00 8.376687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 277 + CE1_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.284003e-06 ; 0.322884 -1.284003e-06 0.000000e+00 3.251265e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 255 278 + CE1_Lyso_31 CG2_Lyso_34 1 0.000000e+00 6.111697e-06 ; 0.367717 -6.111697e-06 0.000000e+00 9.751802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 279 + CE1_Lyso_31 CB_Lyso_35 1 0.000000e+00 6.541922e-06 ; 0.369807 -6.541922e-06 0.000000e+00 1.786155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 284 + CE1_Lyso_31 CG_Lyso_35 1 0.000000e+00 6.922422e-06 ; 0.371554 -6.922422e-06 0.000000e+00 2.646117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 285 + CE1_Lyso_31 CD_Lyso_35 1 0.000000e+00 7.361356e-06 ; 0.373462 -7.361356e-06 0.000000e+00 4.164010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 286 + CE1_Lyso_31 CE_Lyso_35 1 0.000000e+00 3.391251e-06 ; 0.350104 -3.391251e-06 0.000000e+00 5.594130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 287 + CE1_Lyso_31 NZ_Lyso_35 1 0.000000e+00 3.053554e-06 ; 0.347057 -3.053554e-06 0.000000e+00 4.546520e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 255 288 CE1_Lyso_31 CB_Lyso_49 1 4.030333e-03 2.158556e-05 ; 0.418283 1.881302e-01 5.380572e-02 5.879750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 387 CE1_Lyso_31 CA_Lyso_66 1 4.942406e-03 1.897007e-05 ; 0.395690 3.219201e-01 7.061653e-01 2.097000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 512 CE1_Lyso_31 CB_Lyso_66 1 3.278128e-03 8.239828e-06 ; 0.368736 3.260422e-01 7.644601e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 513 @@ -23664,6 +25779,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 N_Lyso_32 1 1.251297e-03 4.284541e-06 ; 0.388231 9.136010e-02 4.162070e-01 7.174896e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 256 259 NE2_Lyso_31 CA_Lyso_32 1 4.086294e-03 3.751079e-05 ; 0.457584 1.112866e-01 7.216804e-01 8.478631e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 260 NE2_Lyso_31 CB_Lyso_32 1 0.000000e+00 2.207197e-06 ; 0.337795 -2.207197e-06 3.234460e-03 1.449983e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 261 + NE2_Lyso_31 CG_Lyso_32 1 0.000000e+00 7.736662e-06 ; 0.375013 -7.736662e-06 0.000000e+00 1.852969e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 262 + NE2_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.034868e-06 ; 0.335515 -2.034868e-06 0.000000e+00 5.618797e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 263 + NE2_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.034868e-06 ; 0.335515 -2.034868e-06 0.000000e+00 5.618797e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 264 NE2_Lyso_31 C_Lyso_32 1 1.938773e-03 6.106668e-06 ; 0.382866 1.538826e-01 6.102155e-01 3.158573e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 265 NE2_Lyso_31 O_Lyso_32 1 5.241601e-04 5.065611e-07 ; 0.314433 1.355926e-01 7.863239e-01 5.787057e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 266 NE2_Lyso_31 N_Lyso_33 1 1.430681e-03 4.033858e-06 ; 0.375863 1.268543e-01 4.517945e-02 3.933900e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 256 267 @@ -23672,11 +25790,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 CG_Lyso_33 1 3.270166e-03 2.376705e-05 ; 0.440116 1.124875e-01 3.146683e-01 3.612419e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 270 NE2_Lyso_31 CD1_Lyso_33 1 1.500895e-03 3.650584e-06 ; 0.366721 1.542688e-01 6.016267e-01 3.091057e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 271 NE2_Lyso_31 CD2_Lyso_33 1 1.500895e-03 3.650584e-06 ; 0.366721 1.542688e-01 6.016267e-01 3.091057e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 272 - NE2_Lyso_31 C_Lyso_33 1 0.000000e+00 2.295389e-06 ; 0.338900 -2.295389e-06 1.052052e-03 3.000387e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 273 - NE2_Lyso_31 O_Lyso_33 1 0.000000e+00 1.304534e-06 ; 0.323312 -1.304534e-06 7.485000e-06 6.060562e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 274 - NE2_Lyso_31 OE1_Lyso_45 1 0.000000e+00 6.880294e-07 ; 0.306526 -6.880294e-07 1.459575e-04 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 356 - NE2_Lyso_31 OE2_Lyso_45 1 0.000000e+00 6.880294e-07 ; 0.306526 -6.880294e-07 1.459575e-04 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 357 - NE2_Lyso_31 CA_Lyso_46 1 0.000000e+00 1.281301e-05 ; 0.391115 -1.281301e-05 2.169575e-04 2.484750e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 361 + NE2_Lyso_31 C_Lyso_33 1 0.000000e+00 2.200279e-06 ; 0.337707 -2.200279e-06 1.052052e-03 3.000387e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 273 + NE2_Lyso_31 O_Lyso_33 1 0.000000e+00 7.983334e-07 ; 0.310348 -7.983334e-07 7.485000e-06 6.060562e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 274 + NE2_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.173800e-05 ; 0.388269 -1.173800e-05 0.000000e+00 4.715287e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 276 + NE2_Lyso_31 CB_Lyso_34 1 0.000000e+00 5.736236e-06 ; 0.365779 -5.736236e-06 0.000000e+00 6.151285e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 277 + NE2_Lyso_31 OG1_Lyso_34 1 0.000000e+00 9.449966e-07 ; 0.314740 -9.449966e-07 0.000000e+00 2.543920e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 256 278 + NE2_Lyso_31 CG2_Lyso_34 1 0.000000e+00 5.755322e-06 ; 0.365880 -5.755322e-06 0.000000e+00 8.223637e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 279 + NE2_Lyso_31 CB_Lyso_35 1 0.000000e+00 4.955805e-06 ; 0.361348 -4.955805e-06 0.000000e+00 1.726562e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 284 + NE2_Lyso_31 CG_Lyso_35 1 0.000000e+00 5.201875e-06 ; 0.362811 -5.201875e-06 0.000000e+00 2.410820e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 285 + NE2_Lyso_31 CD_Lyso_35 1 0.000000e+00 5.478062e-06 ; 0.364378 -5.478062e-06 0.000000e+00 3.506647e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 286 + NE2_Lyso_31 CE_Lyso_35 1 0.000000e+00 5.690453e-06 ; 0.365535 -5.690453e-06 0.000000e+00 4.677687e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 287 + NE2_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.274868e-06 ; 0.338646 -2.274868e-06 0.000000e+00 3.853167e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 256 288 NE2_Lyso_31 CA_Lyso_49 1 6.000841e-03 6.648058e-05 ; 0.472150 1.354159e-01 1.951174e-02 2.746500e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 386 NE2_Lyso_31 CB_Lyso_49 1 4.029689e-03 1.489055e-05 ; 0.393194 2.726291e-01 2.735164e-01 5.301000e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 387 NE2_Lyso_31 CA_Lyso_66 1 8.548663e-03 6.306200e-05 ; 0.441210 2.897134e-01 3.799764e-01 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 512 @@ -23686,13 +25810,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 CD2_Lyso_66 1 2.046572e-03 3.108343e-06 ; 0.339040 3.368720e-01 9.415852e-01 2.500750e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 516 NE2_Lyso_31 C_Lyso_66 1 2.260966e-03 1.137165e-05 ; 0.413925 1.123840e-01 1.252621e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 517 NE2_Lyso_31 O_Lyso_66 1 1.089715e-03 2.988307e-06 ; 0.374127 9.934386e-02 9.746380e-03 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 518 - NE2_Lyso_31 CA_Lyso_69 1 0.000000e+00 1.326098e-05 ; 0.392236 -1.326098e-05 1.615425e-04 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 539 NE2_Lyso_31 CB_Lyso_69 1 4.938124e-03 3.853791e-05 ; 0.445370 1.581888e-01 3.024191e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 540 NE2_Lyso_31 CG_Lyso_69 1 4.454035e-03 3.257344e-05 ; 0.440573 1.522592e-01 2.698084e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 541 NE2_Lyso_31 CD_Lyso_69 1 3.038198e-03 1.202882e-05 ; 0.397742 1.918444e-01 5.779201e-02 3.580000e-06 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 542 NE2_Lyso_31 OE1_Lyso_69 1 1.323072e-03 2.216706e-06 ; 0.344631 1.974235e-01 6.434168e-02 7.650000e-07 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 543 NE2_Lyso_31 NE2_Lyso_69 1 1.691541e-03 3.210927e-06 ; 0.351877 2.227791e-01 1.048064e-01 2.499250e-05 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 256 544 - NE2_Lyso_31 CB_Lyso_70 1 0.000000e+00 5.602786e-06 ; 0.365062 -5.602786e-06 4.998975e-04 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 549 NE2_Lyso_31 CG_Lyso_70 1 2.142530e-03 1.103883e-05 ; 0.415591 1.039611e-01 1.065196e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 550 NE2_Lyso_31 OD1_Lyso_70 1 1.467358e-03 3.251729e-06 ; 0.361074 1.655381e-01 3.483589e-02 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 551 NE2_Lyso_31 OD2_Lyso_70 1 1.467358e-03 3.251729e-06 ; 0.361074 1.655381e-01 3.483589e-02 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 552 @@ -23706,7 +25828,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_31 CG_Lyso_33 1 0.000000e+00 1.378245e-05 ; 0.393499 -1.378245e-05 9.768848e-01 2.565866e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 270 C_Lyso_31 CD1_Lyso_33 1 1.991568e-03 1.298615e-05 ; 0.432229 7.635718e-02 3.648803e-01 8.395288e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 271 C_Lyso_31 CD2_Lyso_33 1 1.991568e-03 1.298615e-05 ; 0.432229 7.635718e-02 3.648803e-01 8.395288e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 272 - C_Lyso_31 CG_Lyso_70 1 0.000000e+00 3.161295e-06 ; 0.348061 -3.161295e-06 3.494025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 257 550 + C_Lyso_31 C_Lyso_33 1 0.000000e+00 1.500195e-06 ; 0.327099 -1.500195e-06 0.000000e+00 3.674173e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 257 273 + C_Lyso_31 O_Lyso_33 1 0.000000e+00 5.317766e-07 ; 0.300016 -5.317766e-07 0.000000e+00 2.811170e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 257 274 + C_Lyso_31 N_Lyso_34 1 0.000000e+00 1.800512e-06 ; 0.332111 -1.800512e-06 0.000000e+00 5.122072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 257 275 + C_Lyso_31 CA_Lyso_34 1 0.000000e+00 4.730249e-06 ; 0.359948 -4.730249e-06 0.000000e+00 8.724450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 276 + C_Lyso_31 CB_Lyso_34 1 0.000000e+00 5.768599e-06 ; 0.365951 -5.768599e-06 0.000000e+00 1.070838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 277 + C_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.354512e-06 ; 0.324326 -1.354512e-06 0.000000e+00 4.869545e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 257 278 + C_Lyso_31 CG2_Lyso_34 1 0.000000e+00 2.570043e-06 ; 0.342107 -2.570043e-06 0.000000e+00 1.020561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 279 C_Lyso_31 OD1_Lyso_70 1 1.178275e-03 3.681383e-06 ; 0.382350 9.428059e-02 8.841577e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 257 551 C_Lyso_31 OD2_Lyso_70 1 1.178275e-03 3.681383e-06 ; 0.382350 9.428059e-02 8.841577e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 257 552 O_Lyso_31 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 258 @@ -23722,8 +25850,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_31 CG_Lyso_33 1 0.000000e+00 4.446740e-06 ; 0.358099 -4.446740e-06 9.857142e-01 2.824646e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 270 O_Lyso_31 CD1_Lyso_33 1 5.991493e-04 1.058675e-06 ; 0.347700 8.477099e-02 6.336807e-01 1.240057e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 271 O_Lyso_31 CD2_Lyso_33 1 5.991493e-04 1.058675e-06 ; 0.347700 8.477099e-02 6.336807e-01 1.240057e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 272 - O_Lyso_31 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 274 - O_Lyso_31 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 281 + O_Lyso_31 C_Lyso_33 1 0.000000e+00 4.907012e-07 ; 0.298013 -4.907012e-07 0.000000e+00 2.490455e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 258 273 + O_Lyso_31 O_Lyso_33 1 0.000000e+00 6.100160e-06 ; 0.367659 -6.100160e-06 0.000000e+00 8.085522e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 258 274 + O_Lyso_31 N_Lyso_34 1 0.000000e+00 4.715320e-07 ; 0.297025 -4.715320e-07 0.000000e+00 8.420705e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 258 275 + O_Lyso_31 CA_Lyso_34 1 0.000000e+00 2.419994e-06 ; 0.340396 -2.419994e-06 0.000000e+00 1.278568e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 276 + O_Lyso_31 CB_Lyso_34 1 0.000000e+00 3.991615e-06 ; 0.354892 -3.991615e-06 0.000000e+00 1.462592e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 277 + O_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.013288e-06 ; 0.316576 -1.013288e-06 0.000000e+00 7.212007e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 258 278 + O_Lyso_31 CG2_Lyso_34 1 0.000000e+00 3.556968e-06 ; 0.351498 -3.556968e-06 0.000000e+00 1.300692e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 279 + O_Lyso_31 O_Lyso_34 1 0.000000e+00 3.506816e-06 ; 0.351083 -3.506816e-06 0.000000e+00 4.351567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 258 281 O_Lyso_31 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 290 O_Lyso_31 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 296 O_Lyso_31 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 303 @@ -23897,13 +26031,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_32 CD1_Lyso_32 1 0.000000e+00 1.920905e-05 ; 0.404538 -1.920905e-05 6.987881e-01 8.784865e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 263 N_Lyso_32 CD2_Lyso_32 1 0.000000e+00 1.920905e-05 ; 0.404538 -1.920905e-05 6.987881e-01 8.784865e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 264 N_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.178399e-05 ; 0.388396 -1.178399e-05 1.000000e+00 9.999114e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 268 - N_Lyso_32 CB_Lyso_33 1 0.000000e+00 3.199327e-06 ; 0.348408 -3.199327e-06 9.314125e-04 1.726470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 259 269 + N_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.954174e-06 ; 0.346101 -2.954174e-06 9.314125e-04 1.726470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 259 269 N_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.521655e-05 ; 0.396759 -1.521655e-05 4.175335e-01 1.837176e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 270 - N_Lyso_32 CD1_Lyso_33 1 0.000000e+00 3.005520e-06 ; 0.346598 -3.005520e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 271 - N_Lyso_32 CD2_Lyso_33 1 0.000000e+00 3.005520e-06 ; 0.346598 -3.005520e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 272 - N_Lyso_32 CG_Lyso_70 1 0.000000e+00 2.971408e-06 ; 0.346269 -2.971408e-06 2.522500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 259 550 - N_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.086928e-07 ; 0.293506 -4.086928e-07 1.025610e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 259 551 - N_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.086928e-07 ; 0.293506 -4.086928e-07 1.025610e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 259 552 + N_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.461638e-06 ; 0.326390 -1.461638e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 271 + N_Lyso_32 CD2_Lyso_33 1 0.000000e+00 1.461638e-06 ; 0.326390 -1.461638e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 272 + N_Lyso_32 C_Lyso_33 1 0.000000e+00 8.655658e-07 ; 0.312446 -8.655658e-07 0.000000e+00 4.212575e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 259 273 + N_Lyso_32 O_Lyso_33 1 0.000000e+00 2.205823e-07 ; 0.278803 -2.205823e-07 0.000000e+00 1.663714e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 259 274 + N_Lyso_32 N_Lyso_34 1 0.000000e+00 9.916638e-07 ; 0.316007 -9.916638e-07 0.000000e+00 3.438650e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 259 275 + N_Lyso_32 CA_Lyso_34 1 0.000000e+00 8.066039e-06 ; 0.376318 -8.066039e-06 0.000000e+00 2.202012e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 276 + N_Lyso_32 CB_Lyso_34 1 0.000000e+00 8.670227e-06 ; 0.378590 -8.670227e-06 0.000000e+00 3.710647e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 277 + N_Lyso_32 CG2_Lyso_34 1 0.000000e+00 3.052825e-06 ; 0.347050 -3.052825e-06 0.000000e+00 3.017527e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 279 CA_Lyso_32 CB_Lyso_33 1 0.000000e+00 4.145198e-05 ; 0.431316 -4.145198e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 269 CA_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.990178e-05 ; 0.438036 -4.990178e-05 9.999262e-01 9.960774e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 270 CA_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.654058e-05 ; 0.435498 -4.654058e-05 8.580172e-01 4.927776e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 260 271 @@ -23912,37 +26049,54 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_32 O_Lyso_33 1 0.000000e+00 3.595063e-05 ; 0.426228 -3.595063e-05 1.610152e-01 7.230264e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 260 274 CA_Lyso_32 N_Lyso_34 1 0.000000e+00 5.881606e-06 ; 0.366543 -5.881606e-06 9.993860e-01 5.039440e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 260 275 CA_Lyso_32 CA_Lyso_34 1 0.000000e+00 4.292783e-05 ; 0.432575 -4.292783e-05 9.989492e-01 4.793681e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 276 + CA_Lyso_32 CB_Lyso_34 1 0.000000e+00 5.525387e-05 ; 0.441771 -5.525387e-05 0.000000e+00 1.887519e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 277 + CA_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.846820e-06 ; 0.353801 -3.846820e-06 0.000000e+00 4.675026e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 260 278 + CA_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.926111e-05 ; 0.404629 -1.926111e-05 0.000000e+00 1.073189e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 260 279 CA_Lyso_32 C_Lyso_34 1 0.000000e+00 2.083273e-05 ; 0.407282 -2.083273e-05 2.422386e-02 1.927048e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 260 280 CA_Lyso_32 O_Lyso_34 1 0.000000e+00 2.218219e-06 ; 0.337935 -2.218219e-06 2.105710e-03 3.118185e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 260 281 - CA_Lyso_32 CG_Lyso_35 1 0.000000e+00 4.100499e-05 ; 0.430926 -4.100499e-05 5.913925e-04 3.915445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 285 - CA_Lyso_32 CD_Lyso_35 1 0.000000e+00 4.107699e-05 ; 0.430989 -4.107699e-05 3.354600e-04 2.254117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 286 - CA_Lyso_32 CE_Lyso_35 1 0.000000e+00 4.276561e-05 ; 0.432439 -4.276561e-05 4.006750e-04 3.810167e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 287 - CA_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.657004e-06 ; 0.359481 -4.657004e-06 1.159875e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 260 551 - CA_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.657004e-06 ; 0.359481 -4.657004e-06 1.159875e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 260 552 + CA_Lyso_32 N_Lyso_35 1 0.000000e+00 8.010378e-06 ; 0.376101 -8.010378e-06 0.000000e+00 2.098655e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 260 282 + CA_Lyso_32 CA_Lyso_35 1 0.000000e+00 2.062326e-05 ; 0.406939 -2.062326e-05 0.000000e+00 6.676470e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 283 + CA_Lyso_32 CB_Lyso_35 1 0.000000e+00 3.730505e-05 ; 0.427544 -3.730505e-05 0.000000e+00 4.457405e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 284 + CA_Lyso_32 CG_Lyso_35 1 0.000000e+00 3.667467e-05 ; 0.426937 -3.667467e-05 5.913925e-04 3.915445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 285 + CA_Lyso_32 CD_Lyso_35 1 0.000000e+00 3.398968e-05 ; 0.424241 -3.398968e-05 3.354600e-04 2.254117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 286 + CA_Lyso_32 CE_Lyso_35 1 0.000000e+00 3.654213e-05 ; 0.426808 -3.654213e-05 4.006750e-04 3.810167e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 287 + CA_Lyso_32 NZ_Lyso_35 1 0.000000e+00 1.465988e-05 ; 0.395528 -1.465988e-05 0.000000e+00 3.237255e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 260 288 CB_Lyso_32 CA_Lyso_33 1 0.000000e+00 4.653956e-05 ; 0.435497 -4.653956e-05 9.999956e-01 9.999982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 268 CB_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.242778e-04 ; 0.496477 -2.242778e-04 2.195503e-02 4.799214e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 269 CB_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.476859e-04 ; 0.525914 -4.476859e-04 2.981761e-02 2.493266e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 270 + CB_Lyso_32 CD1_Lyso_33 1 0.000000e+00 9.587754e-06 ; 0.381777 -9.587754e-06 0.000000e+00 4.974906e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 271 + CB_Lyso_32 CD2_Lyso_33 1 0.000000e+00 9.587754e-06 ; 0.381777 -9.587754e-06 0.000000e+00 4.974906e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 272 CB_Lyso_32 C_Lyso_33 1 0.000000e+00 1.000362e-05 ; 0.383130 -1.000362e-05 8.584132e-01 6.252959e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 261 273 - CB_Lyso_32 O_Lyso_33 1 0.000000e+00 2.193555e-06 ; 0.337621 -2.193555e-06 7.440625e-04 2.606728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 274 + CB_Lyso_32 O_Lyso_33 1 0.000000e+00 1.989944e-06 ; 0.334891 -1.989944e-06 7.440625e-04 2.606728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 274 CB_Lyso_32 N_Lyso_34 1 2.275776e-03 1.574887e-05 ; 0.436536 8.221475e-02 4.898066e-01 1.006835e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 261 275 CB_Lyso_32 CA_Lyso_34 1 6.678857e-03 1.263747e-04 ; 0.516210 8.824382e-02 8.221629e-01 1.504897e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 276 + CB_Lyso_32 CB_Lyso_34 1 0.000000e+00 2.809072e-05 ; 0.417555 -2.809072e-05 0.000000e+00 1.019555e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 277 + CB_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.777485e-06 ; 0.353265 -3.777485e-06 0.000000e+00 4.364578e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 261 278 + CB_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.409421e-05 ; 0.394233 -1.409421e-05 0.000000e+00 7.438885e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 279 CB_Lyso_32 C_Lyso_34 1 0.000000e+00 2.540822e-06 ; 0.341781 -2.540822e-06 3.691377e-03 2.214212e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 261 280 - CB_Lyso_32 O_Lyso_34 1 0.000000e+00 3.517794e-06 ; 0.351174 -3.517794e-06 6.270250e-04 3.594564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 281 - CB_Lyso_32 CA_Lyso_35 1 0.000000e+00 2.205713e-05 ; 0.409225 -2.205713e-05 2.362425e-04 9.326697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 283 + CB_Lyso_32 O_Lyso_34 1 0.000000e+00 3.261458e-06 ; 0.348967 -3.261458e-06 6.270250e-04 3.594564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 281 + CB_Lyso_32 N_Lyso_35 1 0.000000e+00 3.913320e-06 ; 0.354306 -3.913320e-06 0.000000e+00 2.197855e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 261 282 + CB_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.326477e-05 ; 0.392246 -1.326477e-05 2.362425e-04 9.326697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 283 + CB_Lyso_32 CB_Lyso_35 1 0.000000e+00 8.676547e-06 ; 0.378613 -8.676547e-06 0.000000e+00 5.803760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 284 CB_Lyso_32 CG_Lyso_35 1 0.000000e+00 7.484350e-05 ; 0.453085 -7.484350e-05 9.674440e-03 5.621825e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 285 - CB_Lyso_32 CD_Lyso_35 1 0.000000e+00 1.896879e-05 ; 0.404113 -1.896879e-05 9.951975e-04 4.441695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 286 + CB_Lyso_32 CD_Lyso_35 1 0.000000e+00 1.809550e-05 ; 0.402529 -1.809550e-05 9.951975e-04 4.441695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 286 CB_Lyso_32 CE_Lyso_35 1 4.655624e-03 6.119662e-05 ; 0.485801 8.854589e-02 3.343927e-02 6.085290e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 287 - CB_Lyso_32 NZ_Lyso_35 1 0.000000e+00 9.732220e-06 ; 0.382253 -9.732220e-06 1.576550e-04 5.298757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 261 288 + CB_Lyso_32 NZ_Lyso_35 1 0.000000e+00 7.591137e-06 ; 0.374420 -7.591137e-06 1.576550e-04 5.298757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 261 288 + CB_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.574617e-05 ; 0.397891 -1.574617e-05 0.000000e+00 1.641267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 293 CG_Lyso_32 O_Lyso_32 1 0.000000e+00 2.878200e-06 ; 0.345350 -2.878200e-06 9.999834e-01 9.994632e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 266 CG_Lyso_32 N_Lyso_33 1 0.000000e+00 4.788458e-06 ; 0.360316 -4.788458e-06 9.999794e-01 9.999934e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 267 CG_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.896850e-05 ; 0.404113 -1.896850e-05 9.999247e-01 9.921823e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 268 CG_Lyso_32 CB_Lyso_33 1 0.000000e+00 7.211638e-05 ; 0.451686 -7.211638e-05 6.626435e-01 2.027979e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 269 CG_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.717665e-04 ; 0.528215 -4.717665e-04 1.059274e-01 1.329447e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 270 + CG_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.574711e-05 ; 0.397893 -1.574711e-05 0.000000e+00 2.068321e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 271 + CG_Lyso_32 CD2_Lyso_33 1 0.000000e+00 1.574711e-05 ; 0.397893 -1.574711e-05 0.000000e+00 2.068321e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 272 CG_Lyso_32 C_Lyso_33 1 1.273033e-03 5.568119e-06 ; 0.404400 7.276303e-02 9.734174e-01 2.400051e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 262 273 CG_Lyso_32 O_Lyso_33 1 0.000000e+00 3.885420e-05 ; 0.428996 -3.885420e-05 2.753019e-01 1.813787e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 274 CG_Lyso_32 N_Lyso_34 1 1.395614e-03 3.527198e-06 ; 0.369072 1.380514e-01 9.786311e-01 6.869541e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 275 CG_Lyso_32 CA_Lyso_34 1 2.102702e-03 1.139204e-05 ; 0.419087 9.702730e-02 9.875172e-01 1.526477e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 276 CG_Lyso_32 CB_Lyso_34 1 1.076303e-02 2.947275e-04 ; 0.549011 9.826260e-02 6.521258e-01 9.843592e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 277 + CG_Lyso_32 OG1_Lyso_34 1 0.000000e+00 8.309380e-06 ; 0.377251 -8.309380e-06 0.000000e+00 3.747967e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 262 278 + CG_Lyso_32 CG2_Lyso_34 1 0.000000e+00 2.756730e-05 ; 0.416901 -2.756730e-05 0.000000e+00 6.662542e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 279 CG_Lyso_32 C_Lyso_34 1 3.916945e-03 1.718902e-05 ; 0.404623 2.231433e-01 9.775494e-01 1.334555e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 262 280 CG_Lyso_32 O_Lyso_34 1 2.766938e-03 1.041845e-05 ; 0.394428 1.837112e-01 8.520613e-01 2.484284e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 281 CG_Lyso_32 N_Lyso_35 1 8.984118e-03 6.158439e-05 ; 0.435845 3.276576e-01 7.885962e-01 1.083985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 282 @@ -23952,18 +26106,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_32 CD_Lyso_35 1 1.241213e-02 1.614304e-04 ; 0.484942 2.385874e-01 7.583972e-01 7.691805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 286 CG_Lyso_32 CE_Lyso_35 1 5.579719e-03 3.687977e-05 ; 0.433208 2.110456e-01 7.442745e-01 1.282421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 287 CG_Lyso_32 NZ_Lyso_35 1 3.739873e-03 3.189323e-05 ; 0.452002 1.096365e-01 8.602575e-02 1.043276e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 262 288 + CG_Lyso_32 CA_Lyso_36 1 0.000000e+00 6.951589e-05 ; 0.450305 -6.951589e-05 0.000000e+00 2.139310e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 292 + CG_Lyso_32 CB_Lyso_36 1 0.000000e+00 3.700024e-05 ; 0.427252 -3.700024e-05 0.000000e+00 4.186575e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 293 + CG_Lyso_32 OG_Lyso_36 1 0.000000e+00 6.301636e-06 ; 0.368656 -6.301636e-06 0.000000e+00 2.747667e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 262 294 CD1_Lyso_32 C_Lyso_32 1 0.000000e+00 1.609495e-06 ; 0.329021 -1.609495e-06 9.999748e-01 9.983573e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 265 CD1_Lyso_32 O_Lyso_32 1 4.072498e-04 5.302459e-07 ; 0.330448 7.819600e-02 7.318166e-01 1.625251e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 266 CD1_Lyso_32 N_Lyso_33 1 0.000000e+00 2.147338e-06 ; 0.337022 -2.147338e-06 3.168368e-01 5.371449e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 267 CD1_Lyso_32 CA_Lyso_33 1 0.000000e+00 9.160039e-06 ; 0.380328 -9.160039e-06 3.744284e-01 2.845655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 268 CD1_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.522064e-05 ; 0.413821 -2.522064e-05 1.292147e-01 4.113394e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 269 - CD1_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.690172e-05 ; 0.400247 -1.690172e-05 1.286247e-03 3.049849e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 270 + CD1_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.629427e-05 ; 0.399028 -1.629427e-05 1.140220e-03 3.650571e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 270 + CD1_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 271 + CD1_Lyso_32 CD2_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 272 CD1_Lyso_32 C_Lyso_33 1 9.284078e-04 2.462190e-06 ; 0.372046 8.751770e-02 1.507503e-01 2.798177e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 273 CD1_Lyso_32 O_Lyso_33 1 0.000000e+00 7.258602e-06 ; 0.373025 -7.258602e-06 2.258949e-02 4.111397e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 274 CD1_Lyso_32 N_Lyso_34 1 7.576195e-04 8.652241e-07 ; 0.323305 1.658493e-01 2.337143e-01 9.609197e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 275 CD1_Lyso_32 CA_Lyso_34 1 2.260887e-03 7.002382e-06 ; 0.381793 1.824955e-01 9.034694e-01 2.696521e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 276 CD1_Lyso_32 CB_Lyso_34 1 8.212746e-03 1.364505e-04 ; 0.505143 1.235781e-01 3.374628e-01 3.129586e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 277 - CD1_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.514245e-05 ; 0.396597 -1.514245e-05 1.060300e-04 3.413640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 279 + CD1_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.457344e-06 ; 0.350667 -3.457344e-06 0.000000e+00 2.109842e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 263 278 + CD1_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.093644e-05 ; 0.385987 -1.093644e-05 0.000000e+00 2.310087e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 279 CD1_Lyso_32 C_Lyso_34 1 1.343875e-03 1.865404e-06 ; 0.333992 2.420388e-01 5.175517e-01 4.911822e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 280 CD1_Lyso_32 O_Lyso_34 1 3.795641e-04 2.705401e-07 ; 0.298876 1.331308e-01 1.543498e-01 1.191065e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 281 CD1_Lyso_32 N_Lyso_35 1 2.387110e-03 5.165944e-06 ; 0.359650 2.757624e-01 2.905148e-01 3.099000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 282 @@ -23973,19 +26133,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_32 CD_Lyso_35 1 4.639821e-03 2.034782e-05 ; 0.404578 2.644993e-01 8.598731e-01 5.296895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 286 CD1_Lyso_32 CE_Lyso_35 1 1.520057e-03 2.468789e-06 ; 0.342850 2.339784e-01 8.109046e-01 8.987092e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 287 CD1_Lyso_32 NZ_Lyso_35 1 1.221641e-03 1.877423e-06 ; 0.339706 1.987306e-01 3.728687e-01 8.142722e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 263 288 - CD1_Lyso_32 C_Lyso_35 1 0.000000e+00 7.972034e-06 ; 0.375951 -7.972034e-06 1.611250e-05 4.903000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 289 + CD1_Lyso_32 CA_Lyso_36 1 0.000000e+00 2.428654e-05 ; 0.412522 -2.428654e-05 0.000000e+00 1.676095e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 292 + CD1_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.291524e-05 ; 0.391374 -1.291524e-05 0.000000e+00 3.182830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 293 + CD1_Lyso_32 OG_Lyso_36 1 0.000000e+00 2.210683e-06 ; 0.337840 -2.210683e-06 0.000000e+00 2.195927e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 263 294 CD2_Lyso_32 C_Lyso_32 1 0.000000e+00 1.609495e-06 ; 0.329021 -1.609495e-06 9.999748e-01 9.983573e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 265 CD2_Lyso_32 O_Lyso_32 1 4.072498e-04 5.302459e-07 ; 0.330448 7.819600e-02 7.318166e-01 1.625251e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 266 CD2_Lyso_32 N_Lyso_33 1 0.000000e+00 2.147338e-06 ; 0.337022 -2.147338e-06 3.168368e-01 5.371449e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 267 CD2_Lyso_32 CA_Lyso_33 1 0.000000e+00 9.160039e-06 ; 0.380328 -9.160039e-06 3.744284e-01 2.845655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 268 CD2_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.522064e-05 ; 0.413821 -2.522064e-05 1.292147e-01 4.113394e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 269 - CD2_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.690172e-05 ; 0.400247 -1.690172e-05 1.286247e-03 3.049849e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 270 + CD2_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.629427e-05 ; 0.399028 -1.629427e-05 1.140220e-03 3.650571e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 270 + CD2_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 271 + CD2_Lyso_32 CD2_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 272 CD2_Lyso_32 C_Lyso_33 1 9.284078e-04 2.462190e-06 ; 0.372046 8.751770e-02 1.507503e-01 2.798177e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 273 CD2_Lyso_32 O_Lyso_33 1 0.000000e+00 7.258602e-06 ; 0.373025 -7.258602e-06 2.258949e-02 4.111397e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 274 CD2_Lyso_32 N_Lyso_34 1 7.576195e-04 8.652241e-07 ; 0.323305 1.658493e-01 2.337143e-01 9.609197e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 275 CD2_Lyso_32 CA_Lyso_34 1 2.260887e-03 7.002382e-06 ; 0.381793 1.824955e-01 9.034694e-01 2.696521e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 276 CD2_Lyso_32 CB_Lyso_34 1 8.212746e-03 1.364505e-04 ; 0.505143 1.235781e-01 3.374628e-01 3.129586e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 277 - CD2_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.514245e-05 ; 0.396597 -1.514245e-05 1.060300e-04 3.413640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 279 + CD2_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.457344e-06 ; 0.350667 -3.457344e-06 0.000000e+00 2.109842e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 264 278 + CD2_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.093644e-05 ; 0.385987 -1.093644e-05 0.000000e+00 2.310087e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 279 CD2_Lyso_32 C_Lyso_34 1 1.343875e-03 1.865404e-06 ; 0.333992 2.420388e-01 5.175517e-01 4.911822e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 280 CD2_Lyso_32 O_Lyso_34 1 3.795641e-04 2.705401e-07 ; 0.298876 1.331308e-01 1.543498e-01 1.191065e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 281 CD2_Lyso_32 N_Lyso_35 1 2.387110e-03 5.165944e-06 ; 0.359650 2.757624e-01 2.905148e-01 3.099000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 282 @@ -23995,7 +26160,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_32 CD_Lyso_35 1 4.639821e-03 2.034782e-05 ; 0.404578 2.644993e-01 8.598731e-01 5.296895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 286 CD2_Lyso_32 CE_Lyso_35 1 1.520057e-03 2.468789e-06 ; 0.342850 2.339784e-01 8.109046e-01 8.987092e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 287 CD2_Lyso_32 NZ_Lyso_35 1 1.221641e-03 1.877423e-06 ; 0.339706 1.987306e-01 3.728687e-01 8.142722e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 264 288 - CD2_Lyso_32 C_Lyso_35 1 0.000000e+00 7.972034e-06 ; 0.375951 -7.972034e-06 1.611250e-05 4.903000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 289 + CD2_Lyso_32 CA_Lyso_36 1 0.000000e+00 2.428654e-05 ; 0.412522 -2.428654e-05 0.000000e+00 1.676095e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 292 + CD2_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.291524e-05 ; 0.391374 -1.291524e-05 0.000000e+00 3.182830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 293 + CD2_Lyso_32 OG_Lyso_36 1 0.000000e+00 2.210683e-06 ; 0.337840 -2.210683e-06 0.000000e+00 2.195927e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 264 294 C_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.222721e-05 ; 0.389593 -1.222721e-05 9.999935e-01 9.999967e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 270 C_Lyso_32 CD1_Lyso_33 1 0.000000e+00 8.174053e-06 ; 0.376735 -8.174053e-06 9.821925e-01 6.305599e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 271 C_Lyso_32 CD2_Lyso_33 1 0.000000e+00 8.174053e-06 ; 0.376735 -8.174053e-06 9.821925e-01 6.305599e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 272 @@ -24003,8 +26170,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_32 N_Lyso_34 1 0.000000e+00 2.129729e-06 ; 0.336791 -2.129729e-06 9.999972e-01 9.706893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 265 275 C_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.072936e-05 ; 0.385373 -1.072936e-05 9.998516e-01 8.280486e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 276 C_Lyso_32 CB_Lyso_34 1 0.000000e+00 9.582762e-06 ; 0.381760 -9.582762e-06 4.887012e-03 3.003446e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 277 + C_Lyso_32 OG1_Lyso_34 1 0.000000e+00 7.802627e-07 ; 0.309756 -7.802627e-07 0.000000e+00 5.059249e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 265 278 + C_Lyso_32 CG2_Lyso_34 1 0.000000e+00 4.207454e-06 ; 0.356452 -4.207454e-06 0.000000e+00 1.496386e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 279 C_Lyso_32 C_Lyso_34 1 0.000000e+00 1.913272e-05 ; 0.404403 -1.913272e-05 6.429390e-03 3.063379e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 265 280 - C_Lyso_32 O_Lyso_34 1 0.000000e+00 5.973449e-07 ; 0.302937 -5.973449e-07 7.211225e-04 2.918339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 265 281 + C_Lyso_32 O_Lyso_34 1 0.000000e+00 5.098534e-07 ; 0.298965 -5.098534e-07 7.211225e-04 2.918339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 265 281 + C_Lyso_32 N_Lyso_35 1 0.000000e+00 1.706911e-06 ; 0.330637 -1.706911e-06 0.000000e+00 3.412712e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 265 282 + C_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.519226e-05 ; 0.396706 -1.519226e-05 0.000000e+00 4.212977e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 283 + C_Lyso_32 CB_Lyso_35 1 0.000000e+00 6.902356e-06 ; 0.371464 -6.902356e-06 0.000000e+00 2.591835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 284 + C_Lyso_32 CG_Lyso_35 1 0.000000e+00 6.894867e-06 ; 0.371430 -6.894867e-06 0.000000e+00 2.571865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 285 + C_Lyso_32 CE_Lyso_35 1 0.000000e+00 6.481274e-06 ; 0.369520 -6.481274e-06 0.000000e+00 1.677695e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 287 O_Lyso_32 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 266 O_Lyso_32 CB_Lyso_33 1 0.000000e+00 3.891257e-05 ; 0.429050 -3.891257e-05 1.000000e+00 9.998802e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 269 O_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.901301e-05 ; 0.404192 -1.901301e-05 9.829228e-01 8.679848e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 270 @@ -24014,9 +26188,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_32 O_Lyso_33 1 0.000000e+00 4.012175e-06 ; 0.355044 -4.012175e-06 9.999808e-01 9.066066e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 274 O_Lyso_32 N_Lyso_34 1 0.000000e+00 5.135806e-06 ; 0.362424 -5.135806e-06 7.742304e-01 7.035978e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 266 275 O_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.531463e-05 ; 0.396971 -1.531463e-05 4.622620e-01 5.548847e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 276 - O_Lyso_32 C_Lyso_34 1 0.000000e+00 8.826956e-07 ; 0.312957 -8.826956e-07 3.873500e-05 1.706001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 266 280 - O_Lyso_32 O_Lyso_34 1 0.000000e+00 7.559695e-06 ; 0.374290 -7.559695e-06 1.434080e-03 6.171383e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 281 - O_Lyso_32 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 290 + O_Lyso_32 CB_Lyso_34 1 0.000000e+00 4.540047e-06 ; 0.358720 -4.540047e-06 0.000000e+00 3.050910e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 277 + O_Lyso_32 OG1_Lyso_34 1 0.000000e+00 9.979446e-07 ; 0.316174 -9.979446e-07 0.000000e+00 8.905812e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 266 278 + O_Lyso_32 CG2_Lyso_34 1 0.000000e+00 3.021247e-06 ; 0.346749 -3.021247e-06 0.000000e+00 1.988882e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 266 279 + O_Lyso_32 C_Lyso_34 1 0.000000e+00 4.256151e-07 ; 0.294500 -4.256151e-07 3.873500e-05 1.706001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 266 280 + O_Lyso_32 O_Lyso_34 1 0.000000e+00 7.557524e-06 ; 0.374281 -7.557524e-06 1.434080e-03 6.171383e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 281 + O_Lyso_32 N_Lyso_35 1 0.000000e+00 5.465787e-07 ; 0.300703 -5.465787e-07 0.000000e+00 3.574052e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 266 282 + O_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.962471e-06 ; 0.334503 -1.962471e-06 0.000000e+00 5.702268e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 283 + O_Lyso_32 CB_Lyso_35 1 0.000000e+00 2.354329e-06 ; 0.339617 -2.354329e-06 0.000000e+00 4.325527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 284 + O_Lyso_32 CG_Lyso_35 1 0.000000e+00 2.389169e-06 ; 0.340033 -2.389169e-06 0.000000e+00 4.843425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 285 + O_Lyso_32 CD_Lyso_35 1 0.000000e+00 2.230715e-06 ; 0.338094 -2.230715e-06 0.000000e+00 2.895920e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 286 + O_Lyso_32 CE_Lyso_35 1 0.000000e+00 2.212040e-06 ; 0.337857 -2.212040e-06 0.000000e+00 2.725595e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 287 + O_Lyso_32 NZ_Lyso_35 1 0.000000e+00 8.998163e-07 ; 0.313458 -8.998163e-07 0.000000e+00 2.573122e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 266 288 + O_Lyso_32 O_Lyso_35 1 0.000000e+00 3.529780e-06 ; 0.351274 -3.529780e-06 0.000000e+00 4.575042e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 290 O_Lyso_32 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 296 O_Lyso_32 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 303 O_Lyso_32 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 309 @@ -24190,15 +26374,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_33 CD2_Lyso_33 1 0.000000e+00 6.020369e-06 ; 0.367256 -6.020369e-06 9.986864e-01 8.793241e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 272 N_Lyso_33 CA_Lyso_34 1 0.000000e+00 4.052695e-06 ; 0.355341 -4.052695e-06 1.000000e+00 9.999271e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 267 276 N_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.578260e-05 ; 0.397968 -1.578260e-05 6.916823e-01 2.848725e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 267 277 - N_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.500118e-06 ; 0.341321 -2.500118e-06 3.837925e-04 7.797544e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 279 + N_Lyso_33 OG1_Lyso_34 1 0.000000e+00 3.409661e-07 ; 0.289107 -3.409661e-07 0.000000e+00 2.503316e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 267 278 + N_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.945491e-06 ; 0.334261 -1.945491e-06 3.837925e-04 7.797544e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 279 N_Lyso_33 C_Lyso_34 1 0.000000e+00 2.095995e-06 ; 0.336343 -2.095995e-06 6.187844e-02 3.862180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 267 280 N_Lyso_33 O_Lyso_34 1 0.000000e+00 1.635588e-07 ; 0.271940 -1.635588e-07 3.437910e-03 1.829613e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 267 281 + N_Lyso_33 N_Lyso_35 1 0.000000e+00 9.777993e-07 ; 0.315637 -9.777993e-07 0.000000e+00 3.100140e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 267 282 + N_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.536467e-06 ; 0.327751 -1.536467e-06 0.000000e+00 1.634285e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 267 288 CA_Lyso_33 CB_Lyso_34 1 0.000000e+00 3.162123e-05 ; 0.421695 -3.162123e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 277 CA_Lyso_33 OG1_Lyso_34 1 0.000000e+00 4.235636e-05 ; 0.432092 -4.235636e-05 9.001697e-03 7.526665e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 268 278 CA_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.417450e-05 ; 0.394420 -1.417450e-05 9.999828e-01 7.256316e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 279 CA_Lyso_33 C_Lyso_34 1 0.000000e+00 2.900614e-05 ; 0.418672 -2.900614e-05 9.999826e-01 9.999983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 280 CA_Lyso_33 O_Lyso_34 1 0.000000e+00 1.252699e-05 ; 0.390380 -1.252699e-05 9.333400e-01 7.477842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 281 - CA_Lyso_33 N_Lyso_42 1 0.000000e+00 1.124905e-05 ; 0.386895 -1.124905e-05 6.032500e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 331 + CA_Lyso_33 N_Lyso_35 1 0.000000e+00 8.656660e-06 ; 0.378541 -8.656660e-06 0.000000e+00 5.037532e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 282 + CA_Lyso_33 CA_Lyso_35 1 0.000000e+00 6.577155e-05 ; 0.448232 -6.577155e-05 0.000000e+00 5.043755e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 283 + CA_Lyso_33 CB_Lyso_35 1 0.000000e+00 2.525241e-05 ; 0.413865 -2.525241e-05 0.000000e+00 1.513425e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 284 + CA_Lyso_33 CG_Lyso_35 1 0.000000e+00 2.572734e-05 ; 0.414508 -2.572734e-05 0.000000e+00 1.308981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 285 + CA_Lyso_33 CD_Lyso_35 1 0.000000e+00 1.862283e-05 ; 0.403494 -1.862283e-05 0.000000e+00 3.812245e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 286 + CA_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.973452e-05 ; 0.405448 -1.973452e-05 0.000000e+00 3.829696e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 287 + CA_Lyso_33 NZ_Lyso_35 1 0.000000e+00 8.724046e-06 ; 0.378785 -8.724046e-06 0.000000e+00 2.262077e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 268 288 + CA_Lyso_33 C_Lyso_35 1 0.000000e+00 7.402697e-06 ; 0.373636 -7.402697e-06 0.000000e+00 3.797167e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 289 + CA_Lyso_33 O_Lyso_35 1 0.000000e+00 2.710194e-06 ; 0.343624 -2.710194e-06 0.000000e+00 4.258327e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 290 + CA_Lyso_33 N_Lyso_36 1 0.000000e+00 8.904838e-06 ; 0.379433 -8.904838e-06 0.000000e+00 4.544142e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 291 + CA_Lyso_33 CA_Lyso_36 1 0.000000e+00 3.075944e-05 ; 0.420725 -3.075944e-05 0.000000e+00 1.833859e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 292 + CA_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.690881e-05 ; 0.400261 -1.690881e-05 0.000000e+00 1.420601e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 293 + CA_Lyso_33 OG_Lyso_36 1 0.000000e+00 7.107907e-06 ; 0.372373 -7.107907e-06 0.000000e+00 6.985590e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 268 294 CA_Lyso_33 CA_Lyso_42 1 1.894587e-02 2.647067e-04 ; 0.490767 3.390033e-01 9.810037e-01 2.498750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 332 CA_Lyso_33 CB_Lyso_42 1 1.700025e-02 2.218081e-04 ; 0.485199 3.257418e-01 7.600543e-01 2.495250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 333 CA_Lyso_33 C_Lyso_42 1 1.125985e-02 1.614265e-04 ; 0.492879 1.963499e-01 6.302611e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 334 @@ -24208,34 +26407,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_33 CG_Lyso_45 1 8.825273e-03 5.765760e-05 ; 0.432369 3.377067e-01 9.568312e-01 2.500750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 354 CA_Lyso_33 CD_Lyso_45 1 9.873241e-03 1.119949e-04 ; 0.474012 2.176012e-01 9.486725e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 355 CA_Lyso_33 C_Lyso_45 1 1.208737e-02 1.720889e-04 ; 0.492308 2.122514e-01 8.558712e-02 2.032500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 358 - CA_Lyso_33 O_Lyso_45 1 0.000000e+00 4.650723e-06 ; 0.359440 -4.650723e-06 6.583850e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 359 CA_Lyso_33 N_Lyso_46 1 3.630873e-03 4.206361e-05 ; 0.475681 7.835300e-02 6.507637e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 360 CA_Lyso_33 CA_Lyso_46 1 3.464549e-02 1.084999e-03 ; 0.561432 2.765695e-01 2.950616e-01 1.918000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 361 CA_Lyso_33 CB_Lyso_46 1 9.774651e-03 2.397096e-04 ; 0.539011 9.964539e-02 9.803095e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 362 - CA_Lyso_33 CG_Lyso_46 1 0.000000e+00 1.046582e-04 ; 0.465923 -1.046582e-04 2.909500e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 363 - CA_Lyso_33 CD1_Lyso_46 1 0.000000e+00 2.743660e-05 ; 0.416736 -2.743660e-05 5.198825e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 364 - CA_Lyso_33 CD2_Lyso_46 1 0.000000e+00 2.743660e-05 ; 0.416736 -2.743660e-05 5.198825e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 365 - CA_Lyso_33 CB_Lyso_49 1 0.000000e+00 3.067879e-05 ; 0.420633 -3.067879e-05 2.127275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 387 CB_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.132672e-05 ; 0.408078 -2.132672e-05 9.999749e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 276 CB_Lyso_33 CB_Lyso_34 1 0.000000e+00 5.362856e-06 ; 0.363733 -5.362856e-06 9.999986e-01 8.763408e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 277 CB_Lyso_33 OG1_Lyso_34 1 0.000000e+00 6.715800e-06 ; 0.370617 -6.715800e-06 7.177717e-03 4.650775e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 269 278 CB_Lyso_33 CG2_Lyso_34 1 1.897418e-03 7.897205e-06 ; 0.401068 1.139706e-01 9.997065e-01 1.115382e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 269 279 CB_Lyso_33 C_Lyso_34 1 0.000000e+00 3.881687e-05 ; 0.428962 -3.881687e-05 2.470331e-01 7.034027e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 280 CB_Lyso_33 O_Lyso_34 1 0.000000e+00 3.242548e-05 ; 0.422578 -3.242548e-05 1.224524e-02 3.140920e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 281 - CB_Lyso_33 C_Lyso_41 1 0.000000e+00 8.287482e-06 ; 0.377168 -8.287482e-06 1.915550e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 329 - CB_Lyso_33 O_Lyso_41 1 0.000000e+00 2.791015e-06 ; 0.344466 -2.791015e-06 1.163175e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 330 + CB_Lyso_33 N_Lyso_35 1 0.000000e+00 3.554760e-06 ; 0.351480 -3.554760e-06 0.000000e+00 1.458585e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 282 + CB_Lyso_33 CA_Lyso_35 1 0.000000e+00 2.919713e-05 ; 0.418901 -2.919713e-05 0.000000e+00 1.911268e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 283 + CB_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.309549e-05 ; 0.391826 -1.309549e-05 0.000000e+00 1.030958e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 284 + CB_Lyso_33 CG_Lyso_35 1 0.000000e+00 1.528131e-05 ; 0.396899 -1.528131e-05 0.000000e+00 9.059112e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 285 + CB_Lyso_33 CD_Lyso_35 1 0.000000e+00 1.205115e-05 ; 0.389122 -1.205115e-05 0.000000e+00 4.856741e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 286 + CB_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.506242e-05 ; 0.396422 -1.506242e-05 0.000000e+00 5.106020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 287 + CB_Lyso_33 NZ_Lyso_35 1 0.000000e+00 9.247262e-06 ; 0.380628 -9.247262e-06 0.000000e+00 2.882846e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 269 288 + CB_Lyso_33 C_Lyso_35 1 0.000000e+00 4.187101e-06 ; 0.356308 -4.187101e-06 0.000000e+00 4.358708e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 289 + CB_Lyso_33 O_Lyso_35 1 0.000000e+00 3.056280e-06 ; 0.347083 -3.056280e-06 0.000000e+00 5.420712e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 290 + CB_Lyso_33 N_Lyso_36 1 0.000000e+00 1.251965e-06 ; 0.322205 -1.251965e-06 0.000000e+00 6.989207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 291 + CB_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.936869e-05 ; 0.404817 -1.936869e-05 0.000000e+00 2.766313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 292 + CB_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.476123e-05 ; 0.395755 -1.476123e-05 0.000000e+00 1.819585e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 293 + CB_Lyso_33 OG_Lyso_36 1 0.000000e+00 3.698167e-06 ; 0.352641 -3.698167e-06 0.000000e+00 1.067453e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 269 294 + CB_Lyso_33 CG_Lyso_37 1 0.000000e+00 1.521292e-05 ; 0.396751 -1.521292e-05 0.000000e+00 3.169495e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 269 300 + CB_Lyso_33 CD_Lyso_37 1 0.000000e+00 4.560881e-06 ; 0.358856 -4.560881e-06 0.000000e+00 6.704172e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 269 301 CB_Lyso_33 N_Lyso_42 1 3.696720e-03 2.778484e-05 ; 0.442587 1.229604e-01 1.535345e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 331 CB_Lyso_33 CA_Lyso_42 1 4.504169e-03 1.492059e-05 ; 0.386096 3.399253e-01 9.985645e-01 4.999000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 332 CB_Lyso_33 CB_Lyso_42 1 3.624793e-03 9.673535e-06 ; 0.372435 3.395637e-01 9.916396e-01 5.755500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 269 333 CB_Lyso_33 C_Lyso_42 1 7.366948e-03 4.042812e-05 ; 0.419984 3.356075e-01 9.189508e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 334 CB_Lyso_33 O_Lyso_42 1 3.305879e-03 8.104768e-06 ; 0.367205 3.371114e-01 9.459326e-01 2.500000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 335 - CB_Lyso_33 CA_Lyso_43 1 0.000000e+00 4.029189e-05 ; 0.430297 -4.029189e-05 2.520075e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 337 CB_Lyso_33 CA_Lyso_45 1 2.025712e-02 3.076225e-04 ; 0.497630 3.334859e-01 8.821898e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 352 CB_Lyso_33 CB_Lyso_45 1 5.208819e-03 1.997750e-05 ; 0.395640 3.395294e-01 9.909859e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 353 CB_Lyso_33 CG_Lyso_45 1 8.461409e-03 5.479557e-05 ; 0.431735 3.266480e-01 7.734240e-01 3.902500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 354 CB_Lyso_33 CD_Lyso_45 1 3.021789e-03 3.053324e-05 ; 0.464963 7.476448e-02 6.073432e-03 5.197500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 355 CB_Lyso_33 C_Lyso_45 1 9.359341e-03 8.563494e-05 ; 0.457335 2.557288e-01 1.975821e-01 1.579750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 358 - CB_Lyso_33 O_Lyso_45 1 0.000000e+00 2.394513e-06 ; 0.340096 -2.394513e-06 4.212825e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 359 CB_Lyso_33 N_Lyso_46 1 7.256845e-03 5.066892e-05 ; 0.437185 2.598328e-01 2.138185e-01 1.094500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 360 CB_Lyso_33 CA_Lyso_46 1 2.254991e-02 3.820737e-04 ; 0.506797 3.327227e-01 8.693277e-01 2.500750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 361 CB_Lyso_33 CB_Lyso_46 1 1.689135e-02 2.265297e-04 ; 0.487428 3.148790e-01 6.166862e-01 2.492000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 362 @@ -24246,20 +26451,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_33 N_Lyso_34 1 0.000000e+00 6.623667e-05 ; 0.448496 -6.623667e-05 1.000000e+00 9.999835e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 275 CG_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.944702e-04 ; 0.507871 -2.944702e-04 9.998743e-01 9.915010e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 276 CG_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.264726e-04 ; 0.473333 -1.264726e-04 7.017597e-01 3.441383e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 277 - CG_Lyso_33 OG1_Lyso_34 1 0.000000e+00 6.135327e-06 ; 0.367835 -6.135327e-06 1.246375e-04 4.455330e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 278 + CG_Lyso_33 OG1_Lyso_34 1 0.000000e+00 3.989539e-06 ; 0.354876 -3.989539e-06 1.246375e-04 4.455330e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 278 CG_Lyso_33 CG2_Lyso_34 1 4.384859e-03 5.828870e-05 ; 0.486711 8.246447e-02 3.248128e-01 6.644768e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 270 279 - CG_Lyso_33 C_Lyso_34 1 0.000000e+00 1.753918e-05 ; 0.401483 -1.753918e-05 2.203450e-04 2.542868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 280 - CG_Lyso_33 N_Lyso_42 1 0.000000e+00 8.711576e-06 ; 0.378740 -8.711576e-06 5.398825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 331 + CG_Lyso_33 C_Lyso_34 1 0.000000e+00 1.379305e-05 ; 0.393524 -1.379305e-05 2.203450e-04 2.542868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 280 + CG_Lyso_33 O_Lyso_34 1 0.000000e+00 6.676906e-06 ; 0.370437 -6.676906e-06 0.000000e+00 2.083748e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 281 + CG_Lyso_33 N_Lyso_35 1 0.000000e+00 7.262943e-06 ; 0.373043 -7.262943e-06 0.000000e+00 7.494942e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 282 + CG_Lyso_33 CA_Lyso_35 1 0.000000e+00 6.126051e-05 ; 0.445586 -6.126051e-05 0.000000e+00 1.746466e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 283 + CG_Lyso_33 CB_Lyso_35 1 0.000000e+00 3.249207e-05 ; 0.422651 -3.249207e-05 0.000000e+00 9.372734e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 284 + CG_Lyso_33 CG_Lyso_35 1 0.000000e+00 2.865156e-05 ; 0.418243 -2.865156e-05 0.000000e+00 8.043251e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 285 + CG_Lyso_33 CD_Lyso_35 1 0.000000e+00 2.465496e-05 ; 0.413040 -2.465496e-05 0.000000e+00 5.427003e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 286 + CG_Lyso_33 CE_Lyso_35 1 0.000000e+00 2.693942e-05 ; 0.416101 -2.693942e-05 0.000000e+00 5.384682e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 287 + CG_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.107214e-05 ; 0.386384 -1.107214e-05 0.000000e+00 2.946331e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 270 288 + CG_Lyso_33 C_Lyso_35 1 0.000000e+00 8.305709e-06 ; 0.377237 -8.305709e-06 0.000000e+00 2.575855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 289 + CG_Lyso_33 O_Lyso_35 1 0.000000e+00 6.487185e-06 ; 0.369548 -6.487185e-06 0.000000e+00 3.821734e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 290 + CG_Lyso_33 N_Lyso_36 1 0.000000e+00 8.728525e-06 ; 0.378802 -8.728525e-06 0.000000e+00 3.902270e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 291 + CG_Lyso_33 CA_Lyso_36 1 0.000000e+00 3.915245e-05 ; 0.429269 -3.915245e-05 0.000000e+00 2.372795e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 292 + CG_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.114582e-05 ; 0.407789 -2.114582e-05 0.000000e+00 1.687157e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 293 + CG_Lyso_33 OG_Lyso_36 1 0.000000e+00 6.593981e-06 ; 0.370052 -6.593981e-06 0.000000e+00 9.519405e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 294 + CG_Lyso_33 CA_Lyso_37 1 0.000000e+00 7.261217e-05 ; 0.451943 -7.261217e-05 0.000000e+00 2.913902e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 298 + CG_Lyso_33 CB_Lyso_37 1 0.000000e+00 2.920028e-05 ; 0.418905 -2.920028e-05 0.000000e+00 1.918075e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 299 + CG_Lyso_33 CG_Lyso_37 1 0.000000e+00 1.101024e-05 ; 0.386204 -1.101024e-05 0.000000e+00 7.631567e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 300 + CG_Lyso_33 CD_Lyso_37 1 0.000000e+00 1.300900e-05 ; 0.391610 -1.300900e-05 0.000000e+00 1.153063e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 301 CG_Lyso_33 CA_Lyso_42 1 1.191327e-02 1.043936e-04 ; 0.454054 3.398817e-01 9.977270e-01 9.996000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 332 CG_Lyso_33 CB_Lyso_42 1 9.560217e-03 6.749444e-05 ; 0.437993 3.385381e-01 9.722604e-01 1.189850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 270 333 CG_Lyso_33 C_Lyso_42 1 1.104607e-02 9.096723e-05 ; 0.449379 3.353284e-01 9.140288e-01 2.975750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 334 CG_Lyso_33 O_Lyso_42 1 3.743437e-03 1.033189e-05 ; 0.374528 3.390795e-01 9.824428e-01 2.502000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 335 CG_Lyso_33 CA_Lyso_43 1 2.252010e-02 7.175072e-04 ; 0.563044 1.767072e-01 4.318838e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 337 - CG_Lyso_33 N_Lyso_45 1 0.000000e+00 9.043471e-06 ; 0.379922 -9.043471e-06 4.053275e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 351 CG_Lyso_33 CA_Lyso_45 1 2.750953e-02 5.693009e-04 ; 0.523974 3.323260e-01 8.627181e-01 2.500750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 352 CG_Lyso_33 CB_Lyso_45 1 1.015821e-02 7.624576e-05 ; 0.442486 3.383441e-01 9.686381e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 353 CG_Lyso_33 CG_Lyso_45 1 1.156230e-02 1.192285e-04 ; 0.466540 2.803161e-01 3.171196e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 354 - CG_Lyso_33 CD_Lyso_45 1 0.000000e+00 1.455393e-05 ; 0.395289 -1.455393e-05 6.786300e-04 2.762750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 355 CG_Lyso_33 C_Lyso_45 1 1.280781e-02 1.306620e-04 ; 0.465707 3.138633e-01 6.047504e-01 2.497250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 358 CG_Lyso_33 O_Lyso_45 1 4.065088e-03 2.932158e-05 ; 0.439561 1.408940e-01 2.168089e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 359 CG_Lyso_33 N_Lyso_46 1 8.449378e-03 5.346560e-05 ; 0.430072 3.338221e-01 8.879144e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 360 @@ -24276,14 +26496,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_33 N_Lyso_34 1 0.000000e+00 4.286839e-05 ; 0.432525 -4.286839e-05 7.952562e-03 5.227066e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 275 CD1_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.014988e-05 ; 0.406153 -2.014988e-05 2.761540e-03 2.728373e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 276 CD1_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.339011e-04 ; 0.475589 -1.339011e-04 6.262330e-03 5.703311e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 277 + CD1_Lyso_33 OG1_Lyso_34 1 0.000000e+00 1.355582e-06 ; 0.324347 -1.355582e-06 0.000000e+00 1.081977e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 271 278 CD1_Lyso_33 CG2_Lyso_34 1 0.000000e+00 4.894726e-06 ; 0.360975 -4.894726e-06 3.245902e-03 2.254222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 279 + CD1_Lyso_33 C_Lyso_34 1 0.000000e+00 3.462094e-06 ; 0.350707 -3.462094e-06 0.000000e+00 6.062770e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 280 + CD1_Lyso_33 O_Lyso_34 1 0.000000e+00 2.317167e-06 ; 0.339167 -2.317167e-06 0.000000e+00 7.083373e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 281 + CD1_Lyso_33 N_Lyso_35 1 0.000000e+00 1.355133e-06 ; 0.324338 -1.355133e-06 0.000000e+00 1.280753e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 282 + CD1_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.621965e-05 ; 0.398875 -1.621965e-05 0.000000e+00 3.072314e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 283 + CD1_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.021111e-05 ; 0.383786 -1.021111e-05 0.000000e+00 2.688798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 284 + CD1_Lyso_33 CG_Lyso_35 1 0.000000e+00 9.606980e-06 ; 0.381841 -9.606980e-06 0.000000e+00 2.307332e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 285 + CD1_Lyso_33 CD_Lyso_35 1 0.000000e+00 9.144358e-06 ; 0.380274 -9.144358e-06 0.000000e+00 2.132905e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 286 + CD1_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.406510e-05 ; 0.394165 -1.406510e-05 0.000000e+00 2.615257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 287 + CD1_Lyso_33 NZ_Lyso_35 1 0.000000e+00 6.560855e-06 ; 0.369896 -6.560855e-06 0.000000e+00 2.196805e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 271 288 + CD1_Lyso_33 C_Lyso_35 1 0.000000e+00 1.971801e-06 ; 0.334635 -1.971801e-06 0.000000e+00 9.458390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 289 + CD1_Lyso_33 O_Lyso_35 1 0.000000e+00 2.530363e-06 ; 0.341663 -2.530363e-06 0.000000e+00 1.544284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 290 + CD1_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.366013e-05 ; 0.393207 -1.366013e-05 0.000000e+00 1.215735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 292 + CD1_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.330962e-05 ; 0.392356 -1.330962e-05 0.000000e+00 1.019686e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 293 + CD1_Lyso_33 OG_Lyso_36 1 0.000000e+00 2.475233e-06 ; 0.341037 -2.475233e-06 0.000000e+00 5.052885e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 271 294 + CD1_Lyso_33 CA_Lyso_37 1 0.000000e+00 2.568122e-05 ; 0.414446 -2.568122e-05 0.000000e+00 2.461722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 298 + CD1_Lyso_33 CB_Lyso_37 1 0.000000e+00 1.051767e-05 ; 0.384733 -1.051767e-05 0.000000e+00 1.850150e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 299 + CD1_Lyso_33 CG_Lyso_37 1 0.000000e+00 9.696655e-06 ; 0.382136 -9.696655e-06 0.000000e+00 5.928740e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 300 + CD1_Lyso_33 CD_Lyso_37 1 0.000000e+00 7.870321e-06 ; 0.375549 -7.870321e-06 0.000000e+00 7.892267e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 301 CD1_Lyso_33 CA_Lyso_42 1 6.528318e-03 3.139404e-05 ; 0.410842 3.393872e-01 9.882773e-01 1.000400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 332 CD1_Lyso_33 CB_Lyso_42 1 3.712321e-03 1.019741e-05 ; 0.374232 3.378636e-01 9.597235e-01 1.194925e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 333 CD1_Lyso_33 C_Lyso_42 1 4.692034e-03 1.629822e-05 ; 0.389161 3.376930e-01 9.565780e-01 2.931750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 334 CD1_Lyso_33 O_Lyso_42 1 1.754139e-03 2.267710e-06 ; 0.330056 3.392193e-01 9.850903e-01 3.000000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 335 CD1_Lyso_33 N_Lyso_43 1 4.651595e-03 3.065051e-05 ; 0.432985 1.764843e-01 4.300349e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 336 CD1_Lyso_33 CA_Lyso_43 1 7.650446e-03 1.344676e-04 ; 0.509904 1.088167e-01 1.169521e-02 1.384500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 337 - CD1_Lyso_33 N_Lyso_45 1 0.000000e+00 4.005577e-06 ; 0.354995 -4.005577e-06 7.090250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 351 CD1_Lyso_33 CA_Lyso_45 1 1.113526e-02 9.371057e-05 ; 0.451005 3.307899e-01 8.375901e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 352 CD1_Lyso_33 CB_Lyso_45 1 4.696213e-03 1.649372e-05 ; 0.389878 3.342850e-01 8.958598e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 353 CD1_Lyso_33 CG_Lyso_45 1 3.074431e-03 8.765696e-06 ; 0.376562 2.695771e-01 2.579157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 354 @@ -24295,26 +26533,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_33 CB_Lyso_46 1 2.956149e-03 6.426362e-06 ; 0.359920 3.399598e-01 9.992258e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 362 CD1_Lyso_33 CG_Lyso_46 1 6.133343e-03 2.766060e-05 ; 0.406469 3.399952e-01 9.999080e-01 7.701250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 363 CD1_Lyso_33 CD1_Lyso_46 1 2.238183e-03 3.683740e-06 ; 0.343610 3.399711e-01 9.994438e-01 7.503000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 364 - CD1_Lyso_33 CD2_Lyso_46 1 3.831524e-03 1.080865e-05 ; 0.375895 3.395560e-01 9.914930e-01 9.571250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 365 + CD1_Lyso_33 CD2_Lyso_46 1 2.238183e-03 3.683740e-06 ; 0.343610 3.399711e-01 9.994438e-01 7.503000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 365 CD1_Lyso_33 C_Lyso_46 1 2.803714e-03 2.348625e-05 ; 0.450658 8.367464e-02 7.209350e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 366 CD1_Lyso_33 CA_Lyso_49 1 4.659197e-03 7.618466e-05 ; 0.503801 7.123520e-02 5.674663e-03 5.469750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 386 CD1_Lyso_33 CB_Lyso_49 1 1.840950e-03 6.224646e-06 ; 0.387417 1.361160e-01 1.977639e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 387 CD1_Lyso_33 CG_Lyso_66 1 1.191638e-02 2.135023e-04 ; 0.511536 1.662746e-01 3.533309e-02 2.379500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 514 CD1_Lyso_33 CD1_Lyso_66 1 7.283557e-03 5.018511e-05 ; 0.436220 2.642726e-01 2.328887e-01 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 515 - CD1_Lyso_33 CD2_Lyso_66 1 6.103644e-03 4.697842e-05 ; 0.444343 1.982531e-01 6.537699e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 516 + CD1_Lyso_33 CD2_Lyso_66 1 7.283557e-03 5.018511e-05 ; 0.436220 2.642726e-01 2.328887e-01 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 516 CD2_Lyso_33 C_Lyso_33 1 0.000000e+00 1.451248e-05 ; 0.395195 -1.451248e-05 9.999882e-01 9.984807e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 273 CD2_Lyso_33 O_Lyso_33 1 0.000000e+00 4.350727e-06 ; 0.357449 -4.350727e-06 2.594855e-02 1.635232e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 274 CD2_Lyso_33 N_Lyso_34 1 0.000000e+00 4.286839e-05 ; 0.432525 -4.286839e-05 7.952562e-03 5.227066e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 275 CD2_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.014988e-05 ; 0.406153 -2.014988e-05 2.761540e-03 2.728373e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 276 CD2_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.339011e-04 ; 0.475589 -1.339011e-04 6.262330e-03 5.703311e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 277 + CD2_Lyso_33 OG1_Lyso_34 1 0.000000e+00 1.355582e-06 ; 0.324347 -1.355582e-06 0.000000e+00 1.081977e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 272 278 CD2_Lyso_33 CG2_Lyso_34 1 0.000000e+00 4.894726e-06 ; 0.360975 -4.894726e-06 3.245902e-03 2.254222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 272 279 + CD2_Lyso_33 C_Lyso_34 1 0.000000e+00 3.462094e-06 ; 0.350707 -3.462094e-06 0.000000e+00 6.062770e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 280 + CD2_Lyso_33 O_Lyso_34 1 0.000000e+00 2.317167e-06 ; 0.339167 -2.317167e-06 0.000000e+00 7.083373e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 281 + CD2_Lyso_33 N_Lyso_35 1 0.000000e+00 1.355133e-06 ; 0.324338 -1.355133e-06 0.000000e+00 1.280753e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 282 + CD2_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.621965e-05 ; 0.398875 -1.621965e-05 0.000000e+00 3.072314e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 283 + CD2_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.021111e-05 ; 0.383786 -1.021111e-05 0.000000e+00 2.688798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 284 + CD2_Lyso_33 CG_Lyso_35 1 0.000000e+00 9.606980e-06 ; 0.381841 -9.606980e-06 0.000000e+00 2.307332e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 285 + CD2_Lyso_33 CD_Lyso_35 1 0.000000e+00 9.144358e-06 ; 0.380274 -9.144358e-06 0.000000e+00 2.132905e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 286 + CD2_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.406510e-05 ; 0.394165 -1.406510e-05 0.000000e+00 2.615257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 287 + CD2_Lyso_33 NZ_Lyso_35 1 0.000000e+00 6.560855e-06 ; 0.369896 -6.560855e-06 0.000000e+00 2.196805e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 272 288 + CD2_Lyso_33 C_Lyso_35 1 0.000000e+00 1.971801e-06 ; 0.334635 -1.971801e-06 0.000000e+00 9.458390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 289 + CD2_Lyso_33 O_Lyso_35 1 0.000000e+00 2.530363e-06 ; 0.341663 -2.530363e-06 0.000000e+00 1.544284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 290 + CD2_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.366013e-05 ; 0.393207 -1.366013e-05 0.000000e+00 1.215735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 292 + CD2_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.330962e-05 ; 0.392356 -1.330962e-05 0.000000e+00 1.019686e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 293 + CD2_Lyso_33 OG_Lyso_36 1 0.000000e+00 2.475233e-06 ; 0.341037 -2.475233e-06 0.000000e+00 5.052885e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 272 294 + CD2_Lyso_33 CA_Lyso_37 1 0.000000e+00 2.568122e-05 ; 0.414446 -2.568122e-05 0.000000e+00 2.461722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 298 + CD2_Lyso_33 CB_Lyso_37 1 0.000000e+00 1.051767e-05 ; 0.384733 -1.051767e-05 0.000000e+00 1.850150e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 299 + CD2_Lyso_33 CG_Lyso_37 1 0.000000e+00 9.696655e-06 ; 0.382136 -9.696655e-06 0.000000e+00 5.928740e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 300 + CD2_Lyso_33 CD_Lyso_37 1 0.000000e+00 7.870321e-06 ; 0.375549 -7.870321e-06 0.000000e+00 7.892267e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 301 CD2_Lyso_33 CA_Lyso_42 1 6.528318e-03 3.139404e-05 ; 0.410842 3.393872e-01 9.882773e-01 1.000400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 332 CD2_Lyso_33 CB_Lyso_42 1 3.712321e-03 1.019741e-05 ; 0.374232 3.378636e-01 9.597235e-01 1.194925e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 272 333 CD2_Lyso_33 C_Lyso_42 1 4.692034e-03 1.629822e-05 ; 0.389161 3.376930e-01 9.565780e-01 2.931750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 334 CD2_Lyso_33 O_Lyso_42 1 1.754139e-03 2.267710e-06 ; 0.330056 3.392193e-01 9.850903e-01 3.000000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 335 CD2_Lyso_33 N_Lyso_43 1 4.651595e-03 3.065051e-05 ; 0.432985 1.764843e-01 4.300349e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 336 CD2_Lyso_33 CA_Lyso_43 1 7.650446e-03 1.344676e-04 ; 0.509904 1.088167e-01 1.169521e-02 1.384500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 337 - CD2_Lyso_33 N_Lyso_45 1 0.000000e+00 4.005577e-06 ; 0.354995 -4.005577e-06 7.090250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 351 CD2_Lyso_33 CA_Lyso_45 1 1.113526e-02 9.371057e-05 ; 0.451005 3.307899e-01 8.375901e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 352 CD2_Lyso_33 CB_Lyso_45 1 4.696213e-03 1.649372e-05 ; 0.389878 3.342850e-01 8.958598e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 353 CD2_Lyso_33 CG_Lyso_45 1 3.074431e-03 8.765696e-06 ; 0.376562 2.695771e-01 2.579157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 354 @@ -24337,12 +26593,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.840045e-06 ; 0.332712 -1.840045e-06 1.000000e+00 9.881116e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 273 279 C_Lyso_33 O_Lyso_34 1 0.000000e+00 1.125545e-05 ; 0.386913 -1.125545e-05 9.997301e-01 9.394544e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 273 281 C_Lyso_33 N_Lyso_35 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.242932e-01 9.917891e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 282 - C_Lyso_33 CA_Lyso_35 1 0.000000e+00 2.918268e-05 ; 0.418884 -2.918268e-05 1.632500e-06 9.240074e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 283 - C_Lyso_33 C_Lyso_41 1 0.000000e+00 5.028733e-06 ; 0.361789 -5.028733e-06 3.172500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 329 - C_Lyso_33 N_Lyso_42 1 0.000000e+00 1.914496e-06 ; 0.333814 -1.914496e-06 2.472100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 331 + C_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.565122e-05 ; 0.397691 -1.565122e-05 1.632500e-06 9.240074e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 283 + C_Lyso_33 CB_Lyso_35 1 0.000000e+00 5.744807e-06 ; 0.365825 -5.744807e-06 0.000000e+00 2.787605e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 284 + C_Lyso_33 CG_Lyso_35 1 0.000000e+00 5.859346e-06 ; 0.366427 -5.859346e-06 0.000000e+00 2.017759e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 285 + C_Lyso_33 CD_Lyso_35 1 0.000000e+00 3.711963e-06 ; 0.352750 -3.711963e-06 0.000000e+00 3.525316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 286 + C_Lyso_33 CE_Lyso_35 1 0.000000e+00 3.566393e-06 ; 0.351576 -3.566393e-06 0.000000e+00 2.435659e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 287 + C_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.598076e-06 ; 0.328826 -1.598076e-06 0.000000e+00 1.784244e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 273 288 + C_Lyso_33 C_Lyso_35 1 0.000000e+00 1.672873e-06 ; 0.330082 -1.672873e-06 0.000000e+00 5.903178e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 289 + C_Lyso_33 O_Lyso_35 1 0.000000e+00 5.550968e-07 ; 0.301091 -5.550968e-07 0.000000e+00 4.313174e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 273 290 + C_Lyso_33 N_Lyso_36 1 0.000000e+00 5.622410e-07 ; 0.301412 -5.622410e-07 0.000000e+00 8.732877e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 291 + C_Lyso_33 CA_Lyso_36 1 0.000000e+00 5.461425e-06 ; 0.364286 -5.461425e-06 0.000000e+00 1.277327e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 292 + C_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.825572e-06 ; 0.344820 -2.825572e-06 0.000000e+00 1.020669e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 293 + C_Lyso_33 OG_Lyso_36 1 0.000000e+00 1.373644e-06 ; 0.324705 -1.373644e-06 0.000000e+00 5.433660e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 273 294 C_Lyso_33 CA_Lyso_42 1 1.244003e-02 1.200751e-04 ; 0.461429 3.222032e-01 7.100229e-01 2.493750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 332 C_Lyso_33 CB_Lyso_42 1 6.932153e-03 5.370411e-05 ; 0.444826 2.237014e-01 1.066832e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 273 333 - C_Lyso_33 C_Lyso_42 1 0.000000e+00 4.003909e-06 ; 0.354983 -4.003909e-06 4.187750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 334 C_Lyso_33 CA_Lyso_45 1 1.410968e-02 2.051894e-04 ; 0.494052 2.425602e-01 1.533551e-01 1.437500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 352 C_Lyso_33 CB_Lyso_45 1 4.677169e-03 1.612047e-05 ; 0.388656 3.392567e-01 9.857994e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 353 C_Lyso_33 CG_Lyso_45 1 5.058822e-03 1.892228e-05 ; 0.393992 3.381157e-01 9.643907e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 354 @@ -24353,18 +26617,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.977980e-06 ; 0.346333 -2.977980e-06 9.961913e-01 3.160548e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 274 279 O_Lyso_33 C_Lyso_34 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.657567e-01 9.987128e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 280 O_Lyso_33 O_Lyso_34 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.963284e-01 9.697839e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 281 - O_Lyso_33 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 290 - O_Lyso_33 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 296 + O_Lyso_33 N_Lyso_35 1 0.000000e+00 1.718069e-06 ; 0.330816 -1.718069e-06 0.000000e+00 8.609517e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 282 + O_Lyso_33 CA_Lyso_35 1 0.000000e+00 5.176712e-06 ; 0.362664 -5.176712e-06 0.000000e+00 7.142026e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 283 + O_Lyso_33 CB_Lyso_35 1 0.000000e+00 2.405516e-06 ; 0.340226 -2.405516e-06 0.000000e+00 2.953135e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 284 + O_Lyso_33 CG_Lyso_35 1 0.000000e+00 4.343320e-06 ; 0.357398 -4.343320e-06 0.000000e+00 2.540899e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 285 + O_Lyso_33 CD_Lyso_35 1 0.000000e+00 2.265155e-06 ; 0.338526 -2.265155e-06 0.000000e+00 8.543425e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 286 + O_Lyso_33 CE_Lyso_35 1 0.000000e+00 3.409599e-06 ; 0.350261 -3.409599e-06 0.000000e+00 6.238625e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 287 + O_Lyso_33 NZ_Lyso_35 1 0.000000e+00 2.186742e-06 ; 0.337533 -2.186742e-06 0.000000e+00 3.869562e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 274 288 + O_Lyso_33 C_Lyso_35 1 0.000000e+00 5.382265e-07 ; 0.300317 -5.382265e-07 0.000000e+00 4.381661e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 289 + O_Lyso_33 O_Lyso_35 1 0.000000e+00 8.464081e-06 ; 0.377832 -8.464081e-06 0.000000e+00 1.303002e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 290 + O_Lyso_33 N_Lyso_36 1 0.000000e+00 3.940851e-07 ; 0.292617 -3.940851e-07 0.000000e+00 1.412799e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 291 + O_Lyso_33 CA_Lyso_36 1 0.000000e+00 2.724320e-06 ; 0.343773 -2.724320e-06 0.000000e+00 1.989854e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 292 + O_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.828983e-06 ; 0.344854 -2.828983e-06 0.000000e+00 1.640735e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 293 + O_Lyso_33 OG_Lyso_36 1 0.000000e+00 1.288758e-06 ; 0.322984 -1.288758e-06 0.000000e+00 1.044985e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 274 294 + O_Lyso_33 O_Lyso_36 1 0.000000e+00 5.734533e-06 ; 0.365770 -5.734533e-06 0.000000e+00 7.971477e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 296 O_Lyso_33 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 303 O_Lyso_33 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 309 O_Lyso_33 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 317 O_Lyso_33 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 322 O_Lyso_33 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 325 - O_Lyso_33 C_Lyso_41 1 0.000000e+00 9.097327e-07 ; 0.313745 -9.097327e-07 7.484525e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 329 O_Lyso_33 O_Lyso_41 1 2.646004e-03 1.101567e-05 ; 0.401085 1.588950e-01 3.065565e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 330 - O_Lyso_33 N_Lyso_42 1 0.000000e+00 5.575602e-07 ; 0.301202 -5.575602e-07 5.001325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 331 O_Lyso_33 CA_Lyso_42 1 3.240631e-03 1.201606e-05 ; 0.393419 2.184927e-01 9.650887e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 332 - O_Lyso_33 C_Lyso_42 1 0.000000e+00 9.990243e-07 ; 0.316202 -9.990243e-07 3.692825e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 334 O_Lyso_33 O_Lyso_42 1 3.434515e-03 2.165321e-05 ; 0.429810 1.361911e-01 1.980498e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 335 O_Lyso_33 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 344 O_Lyso_33 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 350 @@ -24374,7 +26647,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 CD_Lyso_45 1 1.154764e-03 1.084367e-06 ; 0.312930 3.074330e-01 5.343660e-01 2.499500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 355 O_Lyso_33 OE1_Lyso_45 1 1.721365e-03 2.467881e-06 ; 0.335796 3.001661e-01 4.646320e-01 4.985000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 274 356 O_Lyso_33 OE2_Lyso_45 1 1.721365e-03 2.467881e-06 ; 0.335796 3.001661e-01 4.646320e-01 4.985000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 274 357 - O_Lyso_33 C_Lyso_45 1 0.000000e+00 1.492475e-06 ; 0.326958 -1.492475e-06 7.445000e-06 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 358 O_Lyso_33 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 359 O_Lyso_33 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 367 O_Lyso_33 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 372 @@ -24533,31 +26805,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 1283 O_Lyso_33 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 1284 N_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.904299e-05 ; 0.404245 -1.904299e-05 1.000000e+00 9.999056e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 275 283 - N_Lyso_34 CG_Lyso_35 1 0.000000e+00 3.524949e-06 ; 0.351234 -3.524949e-06 2.929575e-04 8.918085e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 285 + N_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.023381e-06 ; 0.346770 -3.023381e-06 0.000000e+00 1.979016e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 284 + N_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.629886e-06 ; 0.342764 -2.629886e-06 2.929575e-04 8.918085e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 285 + N_Lyso_34 CD_Lyso_35 1 0.000000e+00 4.132278e-06 ; 0.355917 -4.132278e-06 0.000000e+00 3.245182e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 286 + N_Lyso_34 C_Lyso_35 1 0.000000e+00 7.824317e-07 ; 0.309828 -7.824317e-07 0.000000e+00 3.083498e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 275 289 + N_Lyso_34 O_Lyso_35 1 0.000000e+00 1.823112e-07 ; 0.274411 -1.823112e-07 0.000000e+00 1.128573e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 275 290 + N_Lyso_34 N_Lyso_36 1 0.000000e+00 9.109634e-07 ; 0.313780 -9.109634e-07 0.000000e+00 1.881132e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 275 291 N_Lyso_34 CA_Lyso_42 1 1.092128e-02 1.036717e-04 ; 0.460148 2.876249e-01 3.650082e-01 6.855000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 275 332 N_Lyso_34 CB_Lyso_42 1 4.718354e-03 2.838450e-05 ; 0.426463 1.960830e-01 6.270314e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 275 333 N_Lyso_34 CB_Lyso_45 1 6.638054e-03 4.820978e-05 ; 0.440064 2.285001e-01 1.170035e-01 4.000000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 353 N_Lyso_34 CG_Lyso_45 1 6.310806e-03 3.985439e-05 ; 0.429931 2.498236e-01 1.763594e-01 1.725000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 354 - N_Lyso_34 CD_Lyso_45 1 0.000000e+00 1.650920e-06 ; 0.329719 -1.650920e-06 7.756150e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 275 355 CA_Lyso_34 CB_Lyso_35 1 0.000000e+00 4.591856e-05 ; 0.435010 -4.591856e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 284 CA_Lyso_34 CG_Lyso_35 1 0.000000e+00 3.667619e-05 ; 0.426939 -3.667619e-05 9.897911e-01 8.293693e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 285 CA_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.112054e-04 ; 0.468285 -1.112054e-04 8.928066e-02 2.593409e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 286 CA_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.377677e-04 ; 0.498899 -2.377677e-04 7.850177e-03 6.301185e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 287 - CA_Lyso_34 NZ_Lyso_35 1 0.000000e+00 9.416915e-06 ; 0.381205 -9.416915e-06 5.410375e-04 2.673530e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 276 288 + CA_Lyso_34 NZ_Lyso_35 1 0.000000e+00 7.463735e-06 ; 0.373892 -7.463735e-06 5.410375e-04 2.673530e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 276 288 CA_Lyso_34 C_Lyso_35 1 0.000000e+00 9.549274e-06 ; 0.381649 -9.549274e-06 9.999953e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 289 - CA_Lyso_34 O_Lyso_35 1 0.000000e+00 4.661919e-06 ; 0.359512 -4.661919e-06 1.267305e-03 6.715157e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 290 + CA_Lyso_34 O_Lyso_35 1 0.000000e+00 4.580426e-06 ; 0.358984 -4.580426e-06 1.267305e-03 6.715157e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 290 CA_Lyso_34 N_Lyso_36 1 0.000000e+00 1.678493e-06 ; 0.330174 -1.678493e-06 9.999678e-01 4.641671e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 276 291 CA_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.663729e-05 ; 0.399721 -1.663729e-05 1.000000e+00 4.352919e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 292 CA_Lyso_34 CB_Lyso_36 1 5.859456e-03 7.413526e-05 ; 0.482719 1.157790e-01 9.948913e-01 1.072047e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 293 CA_Lyso_34 OG_Lyso_36 1 0.000000e+00 1.061213e-05 ; 0.385020 -1.061213e-05 7.294266e-02 3.581607e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 276 294 CA_Lyso_34 C_Lyso_36 1 0.000000e+00 1.913971e-05 ; 0.404416 -1.913971e-05 7.895793e-02 2.116589e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 295 CA_Lyso_34 O_Lyso_36 1 2.312024e-03 1.788696e-05 ; 0.444724 7.471157e-02 1.445498e-01 3.432851e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 296 - CA_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.246803e-04 ; 0.472770 -1.246803e-04 1.395000e-05 5.095630e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 298 + CA_Lyso_34 CA_Lyso_37 1 0.000000e+00 7.821224e-05 ; 0.454750 -7.821224e-05 1.395000e-05 5.095630e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 298 + CA_Lyso_34 CD_Lyso_37 1 0.000000e+00 3.087789e-05 ; 0.420860 -3.087789e-05 0.000000e+00 2.839520e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 276 301 CA_Lyso_34 CB_Lyso_41 1 7.906734e-03 1.503159e-04 ; 0.516616 1.039751e-01 1.065483e-02 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 276 328 - CA_Lyso_34 O_Lyso_41 1 0.000000e+00 4.310865e-06 ; 0.357174 -4.310865e-06 1.124537e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 330 CA_Lyso_34 CA_Lyso_42 1 2.713761e-02 5.435460e-04 ; 0.521128 3.387248e-01 9.757602e-01 2.959250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 332 CA_Lyso_34 CB_Lyso_42 1 2.110853e-02 3.687550e-04 ; 0.509386 3.020773e-01 4.820374e-01 4.914500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 276 333 - CA_Lyso_34 CA_Lyso_45 1 0.000000e+00 7.303893e-05 ; 0.452164 -7.303893e-05 6.827900e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 352 CA_Lyso_34 CB_Lyso_45 1 2.183550e-02 3.648944e-04 ; 0.505631 3.266625e-01 7.736398e-01 2.497000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 353 CA_Lyso_34 CG_Lyso_45 1 1.452599e-02 1.576446e-04 ; 0.470532 3.346203e-01 9.016581e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 354 CA_Lyso_34 CD_Lyso_45 1 1.018968e-02 1.178073e-04 ; 0.475520 2.203375e-01 9.999627e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 355 @@ -24566,7 +26841,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.101402e-05 ; 0.421014 -3.101402e-05 9.999762e-01 9.999974e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 283 CB_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.395172e-05 ; 0.424201 -3.395172e-05 9.999370e-01 9.249981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 284 CB_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.426937e-04 ; 0.478116 -1.426937e-04 4.235779e-01 2.987634e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 285 - CB_Lyso_34 CD_Lyso_35 1 0.000000e+00 3.046284e-05 ; 0.420385 -3.046284e-05 2.231325e-04 4.671334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 286 + CB_Lyso_34 CD_Lyso_35 1 0.000000e+00 2.139286e-05 ; 0.408184 -2.139286e-05 2.231325e-04 4.671334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 286 + CB_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.811752e-05 ; 0.402570 -1.811752e-05 0.000000e+00 2.286730e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 287 + CB_Lyso_34 NZ_Lyso_35 1 0.000000e+00 7.676105e-06 ; 0.374767 -7.676105e-06 0.000000e+00 1.224194e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 277 288 CB_Lyso_34 C_Lyso_35 1 0.000000e+00 4.552774e-06 ; 0.358803 -4.552774e-06 1.000000e+00 7.742950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 289 CB_Lyso_34 O_Lyso_35 1 0.000000e+00 4.234950e-06 ; 0.356646 -4.234950e-06 1.763827e-03 3.409946e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 290 CB_Lyso_34 N_Lyso_36 1 5.675715e-04 9.182442e-07 ; 0.342628 8.770473e-02 9.999909e-01 1.849482e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 291 @@ -24575,14 +26852,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 OG_Lyso_36 1 8.199073e-04 1.789207e-06 ; 0.360149 9.393096e-02 3.338163e-01 5.476828e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 277 294 CB_Lyso_34 C_Lyso_36 1 6.309259e-03 6.279981e-05 ; 0.463799 1.584668e-01 9.197985e-01 4.359028e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 295 CB_Lyso_34 O_Lyso_36 1 1.984955e-03 7.118462e-06 ; 0.391236 1.383742e-01 8.437072e-01 5.885753e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 296 - CB_Lyso_34 N_Lyso_37 1 0.000000e+00 1.144579e-05 ; 0.387454 -1.144579e-05 1.709525e-04 4.839555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 297 + CB_Lyso_34 N_Lyso_37 1 0.000000e+00 8.977761e-06 ; 0.379691 -8.977761e-06 1.709525e-04 4.839555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 297 CB_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.101312e-05 ; 0.421013 -3.101312e-05 3.199392e-03 1.940902e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 298 - CB_Lyso_34 N_Lyso_38 1 0.000000e+00 1.004282e-05 ; 0.383255 -1.004282e-05 1.709825e-04 3.218675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 304 + CB_Lyso_34 CB_Lyso_37 1 0.000000e+00 3.123854e-05 ; 0.421267 -3.123854e-05 0.000000e+00 3.089395e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 299 + CB_Lyso_34 CG_Lyso_37 1 0.000000e+00 3.228335e-05 ; 0.422424 -3.228335e-05 0.000000e+00 3.944437e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 300 + CB_Lyso_34 CD_Lyso_37 1 0.000000e+00 1.222071e-05 ; 0.389575 -1.222071e-05 0.000000e+00 9.534232e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 301 CB_Lyso_34 CA_Lyso_38 1 9.071099e-03 2.744033e-04 ; 0.558198 7.496707e-02 1.196014e-02 2.826432e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 305 CB_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.453147e-05 ; 0.424800 -3.453147e-05 2.966207e-03 5.187252e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 306 - CB_Lyso_34 C_Lyso_38 1 0.000000e+00 1.378583e-05 ; 0.393507 -1.378583e-05 9.973450e-04 1.763000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 308 + CB_Lyso_34 OG_Lyso_38 1 0.000000e+00 6.624797e-06 ; 0.370195 -6.624797e-06 0.000000e+00 3.972387e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 277 307 CB_Lyso_34 O_Lyso_38 1 4.080820e-03 2.876110e-05 ; 0.437868 1.447536e-01 2.335238e-02 9.264500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 309 - CB_Lyso_34 N_Lyso_41 1 0.000000e+00 9.633563e-06 ; 0.381929 -9.633563e-06 2.434800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 326 CB_Lyso_34 CA_Lyso_41 1 2.545539e-02 4.841660e-04 ; 0.516657 3.345841e-01 9.010312e-01 7.079750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 327 CB_Lyso_34 CB_Lyso_41 1 1.120515e-02 9.378022e-05 ; 0.450591 3.347065e-01 9.031555e-01 1.033225e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 277 328 CB_Lyso_34 C_Lyso_41 1 1.058820e-02 8.371093e-05 ; 0.446334 3.348130e-01 9.050075e-01 2.638500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 329 @@ -24591,7 +26869,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 CA_Lyso_42 1 9.533846e-03 6.683405e-05 ; 0.437477 3.399997e-01 9.999945e-01 1.226325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 332 CB_Lyso_34 CB_Lyso_42 1 1.303298e-02 1.257489e-04 ; 0.461399 3.376939e-01 9.565940e-01 1.021150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 277 333 CB_Lyso_34 C_Lyso_42 1 6.820990e-03 1.006560e-04 ; 0.495259 1.155567e-01 1.331477e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 334 - CB_Lyso_34 O_Lyso_42 1 0.000000e+00 4.826712e-06 ; 0.360555 -4.826712e-06 4.989850e-04 1.815000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 335 CB_Lyso_34 CA_Lyso_45 1 3.481505e-02 1.042640e-03 ; 0.557264 2.906296e-01 3.867346e-01 2.361750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 352 CB_Lyso_34 CB_Lyso_45 1 1.014049e-02 7.584740e-05 ; 0.442229 3.389354e-01 9.797220e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 353 CB_Lyso_34 CG_Lyso_45 1 4.383126e-03 1.420114e-05 ; 0.384671 3.382088e-01 9.661199e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 354 @@ -24603,20 +26880,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.228782e-06 ; 0.321704 -1.228782e-06 9.998023e-01 4.932504e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 283 OG1_Lyso_34 CB_Lyso_35 1 2.667448e-03 1.670267e-05 ; 0.429321 1.064991e-01 4.430210e-01 5.707080e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 284 OG1_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.584148e-06 ; 0.342263 -2.584148e-06 4.595485e-03 4.558318e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 285 + OG1_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.643272e-06 ; 0.329591 -1.643272e-06 0.000000e+00 1.156615e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 286 + OG1_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.406845e-06 ; 0.340242 -2.406845e-06 0.000000e+00 8.145250e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 287 + OG1_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.364318e-06 ; 0.324521 -1.364318e-06 0.000000e+00 5.169730e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 278 288 OG1_Lyso_34 C_Lyso_35 1 8.209149e-04 1.332493e-06 ; 0.342816 1.264362e-01 9.930036e-01 8.716204e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 278 289 + OG1_Lyso_34 O_Lyso_35 1 0.000000e+00 5.589882e-07 ; 0.301266 -5.589882e-07 0.000000e+00 6.559395e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 290 OG1_Lyso_34 N_Lyso_36 1 2.043300e-04 5.645288e-08 ; 0.255207 1.848920e-01 9.963824e-01 2.839804e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 291 OG1_Lyso_34 CA_Lyso_36 1 7.918815e-04 9.647916e-07 ; 0.326810 1.624901e-01 9.998799e-01 4.385534e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 292 OG1_Lyso_34 CB_Lyso_36 1 4.203271e-04 2.405197e-07 ; 0.288134 1.836387e-01 9.976740e-01 2.912897e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 293 OG1_Lyso_34 OG_Lyso_36 1 1.871088e-04 5.810797e-08 ; 0.260230 1.506235e-01 3.339920e-01 1.840686e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 278 294 OG1_Lyso_34 C_Lyso_36 1 2.473453e-03 8.267728e-06 ; 0.386676 1.849955e-01 3.925099e-01 1.116473e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 278 295 OG1_Lyso_34 O_Lyso_36 1 1.630979e-04 6.810633e-08 ; 0.273395 9.764486e-02 1.426553e-01 2.179077e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 296 - OG1_Lyso_34 N_Lyso_37 1 0.000000e+00 1.053464e-06 ; 0.317603 -1.053464e-06 3.045500e-05 1.427792e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 297 - OG1_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.673891e-06 ; 0.352447 -3.673891e-06 9.607025e-04 5.979832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 298 - OG1_Lyso_34 N_Lyso_38 1 0.000000e+00 1.171931e-06 ; 0.320436 -1.171931e-06 9.457500e-06 1.871675e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 304 - OG1_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.482116e-06 ; 0.350876 -3.482116e-06 3.813450e-04 1.969932e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 306 + OG1_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.318526e-06 ; 0.349472 -3.318526e-06 9.607025e-04 5.979832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 298 + OG1_Lyso_34 CG_Lyso_37 1 0.000000e+00 2.475105e-06 ; 0.341035 -2.475105e-06 0.000000e+00 1.549882e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 278 300 + OG1_Lyso_34 CD_Lyso_37 1 0.000000e+00 2.684337e-06 ; 0.343349 -2.684337e-06 0.000000e+00 2.711247e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 278 301 + OG1_Lyso_34 CB_Lyso_38 1 0.000000e+00 2.916561e-06 ; 0.345732 -2.916561e-06 3.813450e-04 1.969932e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 306 + OG1_Lyso_34 OG_Lyso_38 1 0.000000e+00 5.269715e-07 ; 0.299789 -5.269715e-07 0.000000e+00 1.999420e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 278 307 OG1_Lyso_34 CA_Lyso_41 1 4.435258e-03 3.671185e-05 ; 0.449760 1.339589e-01 1.897231e-02 1.950000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 327 OG1_Lyso_34 CB_Lyso_41 1 3.821521e-03 1.375559e-05 ; 0.391478 2.654198e-01 2.380866e-01 4.400000e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 278 328 - OG1_Lyso_34 O_Lyso_41 1 0.000000e+00 4.136572e-07 ; 0.293801 -4.136572e-07 5.830825e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 330 OG1_Lyso_34 N_Lyso_42 1 4.857486e-04 6.326368e-07 ; 0.330464 9.324140e-02 8.666530e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 331 OG1_Lyso_34 CA_Lyso_42 1 1.070866e-03 1.951172e-06 ; 0.349484 1.469315e-01 2.435185e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 332 OG1_Lyso_34 CB_Lyso_42 1 3.856056e-04 3.793668e-07 ; 0.315369 9.798675e-02 9.495155e-03 2.501500e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 278 333 @@ -24626,21 +26907,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_34 O_Lyso_34 1 0.000000e+00 2.450058e-06 ; 0.340746 -2.450058e-06 9.990562e-01 9.094016e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 281 CG2_Lyso_34 N_Lyso_35 1 0.000000e+00 1.509304e-05 ; 0.396489 -1.509304e-05 9.999714e-01 9.708917e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 282 CG2_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.530747e-05 ; 0.425588 -3.530747e-05 9.988179e-01 6.582657e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 283 - CG2_Lyso_34 CB_Lyso_35 1 0.000000e+00 1.617442e-05 ; 0.398782 -1.617442e-05 4.367000e-05 1.212130e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 284 + CG2_Lyso_34 CB_Lyso_35 1 0.000000e+00 1.001816e-05 ; 0.383177 -1.001816e-05 4.367000e-05 1.212130e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 284 + CG2_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.532965e-05 ; 0.397004 -1.532965e-05 0.000000e+00 4.842046e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 285 + CG2_Lyso_34 CD_Lyso_35 1 0.000000e+00 7.656829e-06 ; 0.374689 -7.656829e-06 0.000000e+00 1.756269e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 286 + CG2_Lyso_34 CE_Lyso_35 1 0.000000e+00 9.508901e-06 ; 0.381514 -9.508901e-06 0.000000e+00 1.183644e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 287 + CG2_Lyso_34 NZ_Lyso_35 1 0.000000e+00 5.776947e-06 ; 0.365995 -5.776947e-06 0.000000e+00 6.649652e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 279 288 CG2_Lyso_34 C_Lyso_35 1 1.637604e-03 9.385261e-06 ; 0.423032 7.143511e-02 8.912708e-01 2.254387e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 289 + CG2_Lyso_34 O_Lyso_35 1 0.000000e+00 2.907426e-06 ; 0.345641 -2.907426e-06 0.000000e+00 1.393049e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 290 CG2_Lyso_34 N_Lyso_36 1 9.497698e-04 1.611912e-06 ; 0.345372 1.399057e-01 9.925171e-01 6.722798e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 291 CG2_Lyso_34 CA_Lyso_36 1 1.650993e-03 6.023711e-06 ; 0.392362 1.131270e-01 9.981057e-01 1.131820e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 292 CG2_Lyso_34 CB_Lyso_36 1 1.203497e-03 2.469239e-06 ; 0.356467 1.466449e-01 9.964837e-01 5.928747e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 293 CG2_Lyso_34 OG_Lyso_36 1 5.083335e-04 5.742450e-07 ; 0.322719 1.124968e-01 2.833573e-01 3.252381e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 279 294 CG2_Lyso_34 C_Lyso_36 1 3.389451e-03 1.470949e-05 ; 0.403873 1.952545e-01 9.108334e-01 2.126681e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 295 CG2_Lyso_34 O_Lyso_36 1 8.606040e-04 1.032739e-06 ; 0.325985 1.792900e-01 9.427124e-01 2.992660e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 296 + CG2_Lyso_34 N_Lyso_37 1 0.000000e+00 3.049788e-06 ; 0.347021 -3.049788e-06 0.000000e+00 2.995742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 297 CG2_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.355189e-05 ; 0.392946 -1.355189e-05 5.328985e-03 1.152295e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 298 + CG2_Lyso_34 CB_Lyso_37 1 0.000000e+00 1.073267e-05 ; 0.385383 -1.073267e-05 0.000000e+00 2.125727e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 299 + CG2_Lyso_34 CG_Lyso_37 1 0.000000e+00 1.140832e-05 ; 0.387348 -1.140832e-05 0.000000e+00 3.288605e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 300 + CG2_Lyso_34 CD_Lyso_37 1 0.000000e+00 5.098313e-06 ; 0.362203 -5.098313e-06 0.000000e+00 8.397652e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 301 CG2_Lyso_34 N_Lyso_38 1 2.167432e-03 1.326476e-05 ; 0.427687 8.853836e-02 7.916662e-03 4.989200e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 304 CG2_Lyso_34 CA_Lyso_38 1 1.406687e-02 2.285582e-04 ; 0.503269 2.164402e-01 1.301355e-01 2.021207e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 305 CG2_Lyso_34 CB_Lyso_38 1 0.000000e+00 1.687951e-04 ; 0.484857 -1.687951e-04 1.383840e-02 4.062825e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 306 + CG2_Lyso_34 OG_Lyso_38 1 0.000000e+00 2.345322e-06 ; 0.339508 -2.345322e-06 0.000000e+00 3.355925e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 279 307 CG2_Lyso_34 C_Lyso_38 1 5.950096e-03 4.279672e-05 ; 0.439354 2.068128e-01 7.708297e-02 4.753000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 308 CG2_Lyso_34 O_Lyso_38 1 2.777368e-03 6.255308e-06 ; 0.362051 3.082891e-01 5.432414e-01 1.789925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 309 - CG2_Lyso_34 N_Lyso_41 1 0.000000e+00 3.266360e-06 ; 0.349011 -3.266360e-06 4.134375e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 326 CG2_Lyso_34 CA_Lyso_41 1 9.323682e-03 6.405169e-05 ; 0.436004 3.393004e-01 9.866275e-01 9.896500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 327 CG2_Lyso_34 CB_Lyso_41 1 4.094279e-03 1.238502e-05 ; 0.380294 3.383748e-01 9.692110e-01 1.024325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 279 328 CG2_Lyso_34 C_Lyso_41 1 2.772473e-03 5.657274e-06 ; 0.356142 3.396779e-01 9.938216e-01 5.000750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 329 @@ -24650,7 +26940,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_34 CB_Lyso_42 1 1.957666e-03 2.817982e-06 ; 0.336021 3.399999e-01 9.999976e-01 1.464600e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 279 333 CG2_Lyso_34 C_Lyso_42 1 8.746420e-03 6.350047e-05 ; 0.440039 3.011783e-01 4.737709e-01 4.928250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 334 CG2_Lyso_34 O_Lyso_42 1 1.712119e-03 7.605299e-06 ; 0.405444 9.635883e-02 9.202325e-03 2.391000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 335 - CG2_Lyso_34 N_Lyso_45 1 0.000000e+00 5.918357e-06 ; 0.366733 -5.918357e-06 7.400000e-07 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 351 CG2_Lyso_34 CA_Lyso_45 1 1.532904e-02 2.641801e-04 ; 0.508235 2.223667e-01 1.039781e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 352 CG2_Lyso_34 CB_Lyso_45 1 6.986676e-03 3.737128e-05 ; 0.418194 3.265452e-01 7.718952e-01 2.532500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 353 CG2_Lyso_34 CG_Lyso_45 1 3.983002e-03 1.198656e-05 ; 0.379968 3.308768e-01 8.389917e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 354 @@ -24660,7 +26949,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_34 CG_Lyso_35 1 0.000000e+00 8.610506e-06 ; 0.378372 -8.610506e-06 9.999981e-01 9.994023e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 285 C_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.247636e-05 ; 0.390248 -1.247636e-05 2.690470e-01 3.892691e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 286 C_Lyso_34 CE_Lyso_35 1 0.000000e+00 3.589802e-05 ; 0.426176 -3.589802e-05 1.729640e-02 7.241271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 287 - C_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.803294e-06 ; 0.332154 -1.803294e-06 3.561975e-04 1.318759e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 280 288 + C_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.248478e-06 ; 0.322130 -1.248478e-06 3.561975e-04 1.318759e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 280 288 C_Lyso_34 O_Lyso_35 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.324812e-01 9.013279e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 280 290 C_Lyso_34 N_Lyso_36 1 0.000000e+00 7.245425e-07 ; 0.307850 -7.245425e-07 9.999674e-01 9.421741e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 280 291 C_Lyso_34 CA_Lyso_36 1 0.000000e+00 5.366005e-06 ; 0.363751 -5.366005e-06 1.000000e+00 7.444077e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 280 292 @@ -24668,26 +26957,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_34 OG_Lyso_36 1 0.000000e+00 8.063620e-07 ; 0.310607 -8.063620e-07 1.708840e-03 4.761537e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 280 294 C_Lyso_34 C_Lyso_36 1 2.678739e-03 1.758495e-05 ; 0.432715 1.020140e-01 2.068108e-01 2.904326e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 280 295 C_Lyso_34 O_Lyso_36 1 1.552936e-03 5.233231e-06 ; 0.387201 1.152066e-01 2.637671e-01 2.873705e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 280 296 + C_Lyso_34 CD_Lyso_37 1 0.000000e+00 6.115644e-06 ; 0.367737 -6.115644e-06 0.000000e+00 2.734742e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 280 301 O_Lyso_34 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 281 O_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.886330e-05 ; 0.429004 -3.886330e-05 9.999964e-01 9.999542e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 284 O_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.334542e-05 ; 0.411166 -2.334542e-05 9.333432e-01 6.252241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 285 O_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.207705e-05 ; 0.389192 -1.207705e-05 4.550548e-02 1.456538e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 286 - O_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.993760e-06 ; 0.334944 -1.993760e-06 1.374797e-03 3.568448e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 287 + O_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.979294e-06 ; 0.334741 -1.979294e-06 1.374797e-03 3.568448e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 287 + O_Lyso_34 NZ_Lyso_35 1 0.000000e+00 6.189191e-07 ; 0.303834 -6.189191e-07 0.000000e+00 8.319122e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 281 288 O_Lyso_34 C_Lyso_35 1 0.000000e+00 1.969545e-06 ; 0.334604 -1.969545e-06 9.999834e-01 9.799878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 281 289 O_Lyso_34 O_Lyso_35 1 0.000000e+00 3.917261e-05 ; 0.429288 -3.917261e-05 9.978172e-01 8.642451e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 281 290 O_Lyso_34 N_Lyso_36 1 0.000000e+00 2.459579e-06 ; 0.340857 -2.459579e-06 9.960933e-01 5.916225e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 281 291 O_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.122218e-05 ; 0.386818 -1.122218e-05 9.074105e-01 4.462488e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 292 O_Lyso_34 CB_Lyso_36 1 0.000000e+00 2.737772e-05 ; 0.416661 -2.737772e-05 1.005368e-02 1.610275e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 293 + O_Lyso_34 OG_Lyso_36 1 0.000000e+00 9.023689e-07 ; 0.313532 -9.023689e-07 0.000000e+00 8.283947e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 281 294 O_Lyso_34 C_Lyso_36 1 0.000000e+00 2.037344e-06 ; 0.335549 -2.037344e-06 4.729324e-02 1.598199e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 281 295 O_Lyso_34 O_Lyso_36 1 1.158295e-03 2.496475e-06 ; 0.359405 1.343541e-01 9.907317e-01 7.467278e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 281 296 + O_Lyso_34 CA_Lyso_37 1 0.000000e+00 4.355960e-06 ; 0.357484 -4.355960e-06 0.000000e+00 1.982140e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 298 + O_Lyso_34 CD_Lyso_37 1 0.000000e+00 1.989026e-06 ; 0.334878 -1.989026e-06 0.000000e+00 3.203285e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 281 301 O_Lyso_34 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 303 O_Lyso_34 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 309 O_Lyso_34 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 317 O_Lyso_34 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 322 O_Lyso_34 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 325 O_Lyso_34 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 330 - O_Lyso_34 CA_Lyso_42 1 0.000000e+00 7.702504e-06 ; 0.374875 -7.702504e-06 5.380000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 332 - O_Lyso_34 CB_Lyso_42 1 0.000000e+00 2.313410e-06 ; 0.339121 -2.313410e-06 4.260500e-05 2.501000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 281 333 O_Lyso_34 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 335 O_Lyso_34 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 344 O_Lyso_34 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 350 @@ -24873,19 +27165,75 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_35 CB_Lyso_36 1 0.000000e+00 8.971308e-05 ; 0.459979 -8.971308e-05 1.563933e-01 4.914249e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 284 293 CB_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.734658e-06 ; 0.331081 -1.734658e-06 2.500475e-03 4.971626e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 284 294 CB_Lyso_35 C_Lyso_36 1 0.000000e+00 5.827472e-06 ; 0.366260 -5.827472e-06 2.950167e-03 6.247735e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 284 295 - CB_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.616746e-05 ; 0.398768 -1.616746e-05 7.156500e-05 6.639364e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 301 + CB_Lyso_35 O_Lyso_36 1 0.000000e+00 2.025176e-06 ; 0.335381 -2.025176e-06 0.000000e+00 3.341054e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 284 296 + CB_Lyso_35 N_Lyso_37 1 0.000000e+00 9.888243e-07 ; 0.315932 -9.888243e-07 0.000000e+00 5.846777e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 284 297 + CB_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.676762e-05 ; 0.399981 -1.676762e-05 0.000000e+00 3.191393e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 284 298 + CB_Lyso_35 CG_Lyso_37 1 0.000000e+00 4.648371e-06 ; 0.359425 -4.648371e-06 0.000000e+00 5.843812e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 300 + CB_Lyso_35 CD_Lyso_37 1 0.000000e+00 9.936859e-06 ; 0.382917 -9.936859e-06 7.156500e-05 6.639364e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 301 CG_Lyso_35 O_Lyso_35 1 0.000000e+00 9.148632e-06 ; 0.380288 -9.148632e-06 9.997609e-01 9.687941e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 285 290 CG_Lyso_35 N_Lyso_36 1 0.000000e+00 7.134970e-05 ; 0.451283 -7.134970e-05 9.041110e-01 9.911751e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 285 291 CG_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.668307e-04 ; 0.503717 -2.668307e-04 8.868721e-02 8.194588e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 285 292 CG_Lyso_35 CB_Lyso_36 1 0.000000e+00 1.246752e-05 ; 0.390225 -1.246752e-05 2.391885e-03 1.742981e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 285 293 + CG_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.577964e-06 ; 0.342195 -2.577964e-06 0.000000e+00 3.372393e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 285 294 + CG_Lyso_35 C_Lyso_36 1 0.000000e+00 6.583402e-06 ; 0.370002 -6.583402e-06 0.000000e+00 3.144491e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 285 295 + CG_Lyso_35 O_Lyso_36 1 0.000000e+00 3.343362e-06 ; 0.349689 -3.343362e-06 0.000000e+00 2.483258e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 285 296 + CG_Lyso_35 N_Lyso_37 1 0.000000e+00 1.891173e-06 ; 0.333473 -1.891173e-06 0.000000e+00 2.552208e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 285 297 + CG_Lyso_35 CA_Lyso_37 1 0.000000e+00 2.267670e-05 ; 0.410171 -2.267670e-05 0.000000e+00 8.771642e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 285 298 + CG_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.563291e-05 ; 0.397652 -1.563291e-05 0.000000e+00 3.880470e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 299 + CG_Lyso_35 CG_Lyso_37 1 0.000000e+00 6.302019e-06 ; 0.368658 -6.302019e-06 0.000000e+00 1.208120e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 300 + CG_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.090973e-05 ; 0.385909 -1.090973e-05 0.000000e+00 5.645122e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 301 CD_Lyso_35 C_Lyso_35 1 0.000000e+00 4.173032e-05 ; 0.431556 -4.173032e-05 9.894976e-01 9.943983e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 286 289 CD_Lyso_35 O_Lyso_35 1 0.000000e+00 3.297579e-06 ; 0.349287 -3.297579e-06 6.785218e-02 2.947883e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 286 290 CD_Lyso_35 N_Lyso_36 1 0.000000e+00 5.261506e-06 ; 0.363155 -5.261506e-06 2.165972e-03 3.412017e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 286 291 CD_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.918502e-05 ; 0.418887 -2.918502e-05 1.726667e-03 2.964157e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 286 292 + CD_Lyso_35 CB_Lyso_36 1 0.000000e+00 9.223572e-06 ; 0.380547 -9.223572e-06 0.000000e+00 3.016618e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 286 293 + CD_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.052353e-06 ; 0.335754 -2.052353e-06 0.000000e+00 9.895797e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 286 294 + CD_Lyso_35 C_Lyso_36 1 0.000000e+00 4.207843e-06 ; 0.356455 -4.207843e-06 0.000000e+00 5.160658e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 286 295 + CD_Lyso_35 O_Lyso_36 1 0.000000e+00 1.990332e-06 ; 0.334896 -1.990332e-06 0.000000e+00 8.150522e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 286 296 + CD_Lyso_35 N_Lyso_37 1 0.000000e+00 3.771637e-06 ; 0.353219 -3.771637e-06 0.000000e+00 1.708000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 286 297 + CD_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.615685e-05 ; 0.398746 -1.615685e-05 0.000000e+00 2.191980e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 286 298 + CD_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.425873e-05 ; 0.394615 -1.425873e-05 0.000000e+00 2.001233e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 299 + CD_Lyso_35 CG_Lyso_37 1 0.000000e+00 4.440818e-06 ; 0.358060 -4.440818e-06 0.000000e+00 5.748710e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 300 + CD_Lyso_35 CD_Lyso_37 1 0.000000e+00 6.367089e-06 ; 0.368973 -6.367089e-06 0.000000e+00 1.263966e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 301 + CD_Lyso_35 CB_Lyso_38 1 0.000000e+00 1.601779e-05 ; 0.398459 -1.601779e-05 0.000000e+00 1.841487e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 286 306 + CD_Lyso_35 OG_Lyso_38 1 0.000000e+00 2.922643e-06 ; 0.345792 -2.922643e-06 0.000000e+00 1.998295e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 286 307 CE_Lyso_35 C_Lyso_35 1 0.000000e+00 4.935989e-05 ; 0.437637 -4.935989e-05 3.739612e-02 3.628244e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 287 289 CE_Lyso_35 O_Lyso_35 1 0.000000e+00 1.449867e-06 ; 0.326170 -1.449867e-06 4.108397e-03 5.944576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 287 290 - NZ_Lyso_35 C_Lyso_35 1 0.000000e+00 2.069842e-06 ; 0.335991 -2.069842e-06 5.545050e-04 3.888704e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 289 - NZ_Lyso_35 O_Lyso_35 1 0.000000e+00 1.259578e-06 ; 0.322368 -1.259578e-06 4.436575e-04 1.667652e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 290 + CE_Lyso_35 N_Lyso_36 1 0.000000e+00 2.677770e-06 ; 0.343279 -2.677770e-06 0.000000e+00 6.515177e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 287 291 + CE_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.333440e-05 ; 0.411149 -2.333440e-05 0.000000e+00 9.109305e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 292 + CE_Lyso_35 CB_Lyso_36 1 0.000000e+00 8.015399e-06 ; 0.376121 -8.015399e-06 0.000000e+00 1.513383e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 287 293 + CE_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.430671e-06 ; 0.325808 -1.430671e-06 0.000000e+00 7.258285e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 287 294 + CE_Lyso_35 C_Lyso_36 1 0.000000e+00 3.583621e-06 ; 0.351717 -3.583621e-06 0.000000e+00 2.901477e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 287 295 + CE_Lyso_35 O_Lyso_36 1 0.000000e+00 2.482773e-06 ; 0.341123 -2.482773e-06 0.000000e+00 5.842072e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 287 296 + CE_Lyso_35 N_Lyso_37 1 0.000000e+00 3.961639e-06 ; 0.354669 -3.961639e-06 0.000000e+00 2.395225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 287 297 + CE_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.947451e-05 ; 0.405000 -1.947451e-05 0.000000e+00 3.224325e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 298 + CE_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.597651e-05 ; 0.398373 -1.597651e-05 0.000000e+00 4.579232e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 299 + CE_Lyso_35 CG_Lyso_37 1 0.000000e+00 6.555844e-06 ; 0.369873 -6.555844e-06 0.000000e+00 7.574532e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 300 + CE_Lyso_35 CD_Lyso_37 1 0.000000e+00 7.037985e-06 ; 0.372067 -7.037985e-06 0.000000e+00 1.143058e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 301 + CE_Lyso_35 CA_Lyso_38 1 0.000000e+00 3.635679e-05 ; 0.426627 -3.635679e-05 0.000000e+00 3.667670e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 305 + CE_Lyso_35 CB_Lyso_38 1 0.000000e+00 7.484205e-06 ; 0.373978 -7.484205e-06 0.000000e+00 7.502030e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 287 306 + CE_Lyso_35 OG_Lyso_38 1 0.000000e+00 1.705585e-06 ; 0.330615 -1.705585e-06 0.000000e+00 6.819167e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 287 307 + CE_Lyso_35 CG_Lyso_39 1 0.000000e+00 3.406388e-05 ; 0.424318 -3.406388e-05 0.000000e+00 2.288780e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 313 + CE_Lyso_35 CD1_Lyso_39 1 0.000000e+00 1.190060e-05 ; 0.388715 -1.190060e-05 0.000000e+00 1.788762e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 287 314 + CE_Lyso_35 CD2_Lyso_39 1 0.000000e+00 1.190060e-05 ; 0.388715 -1.190060e-05 0.000000e+00 1.788762e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 287 315 + NZ_Lyso_35 C_Lyso_35 1 0.000000e+00 1.690733e-06 ; 0.330374 -1.690733e-06 5.545050e-04 3.888704e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 289 + NZ_Lyso_35 O_Lyso_35 1 0.000000e+00 1.110758e-06 ; 0.319008 -1.110758e-06 4.436575e-04 1.667652e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 290 + NZ_Lyso_35 N_Lyso_36 1 0.000000e+00 8.734542e-07 ; 0.312682 -8.734542e-07 0.000000e+00 1.556509e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 291 + NZ_Lyso_35 CA_Lyso_36 1 0.000000e+00 8.360529e-06 ; 0.377444 -8.360529e-06 0.000000e+00 3.388866e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 292 + NZ_Lyso_35 CB_Lyso_36 1 0.000000e+00 4.689807e-06 ; 0.359691 -4.689807e-06 0.000000e+00 9.392165e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 288 293 + NZ_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.356441e-06 ; 0.324365 -1.356441e-06 0.000000e+00 4.941507e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 288 294 + NZ_Lyso_35 C_Lyso_36 1 0.000000e+00 1.649132e-06 ; 0.329689 -1.649132e-06 0.000000e+00 2.247985e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 295 + NZ_Lyso_35 O_Lyso_36 1 0.000000e+00 2.113439e-06 ; 0.336575 -2.113439e-06 0.000000e+00 3.777755e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 296 + NZ_Lyso_35 N_Lyso_37 1 0.000000e+00 1.787907e-06 ; 0.331916 -1.787907e-06 0.000000e+00 4.867025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 297 + NZ_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.210432e-05 ; 0.389265 -1.210432e-05 0.000000e+00 2.789499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 298 + NZ_Lyso_35 CB_Lyso_37 1 0.000000e+00 3.196803e-06 ; 0.348385 -3.196803e-06 0.000000e+00 5.883625e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 299 + NZ_Lyso_35 CG_Lyso_37 1 0.000000e+00 3.940909e-06 ; 0.354514 -3.940909e-06 0.000000e+00 8.039515e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 300 + NZ_Lyso_35 CD_Lyso_37 1 0.000000e+00 4.640624e-06 ; 0.359375 -4.640624e-06 0.000000e+00 1.000174e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 301 + NZ_Lyso_35 N_Lyso_38 1 0.000000e+00 1.550525e-06 ; 0.328000 -1.550525e-06 0.000000e+00 1.737102e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 304 + NZ_Lyso_35 CA_Lyso_38 1 0.000000e+00 1.537209e-05 ; 0.397095 -1.537209e-05 0.000000e+00 4.626967e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 305 + NZ_Lyso_35 CB_Lyso_38 1 0.000000e+00 4.576232e-06 ; 0.358957 -4.576232e-06 0.000000e+00 8.809732e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 288 306 + NZ_Lyso_35 OG_Lyso_38 1 0.000000e+00 1.916243e-06 ; 0.333839 -1.916243e-06 0.000000e+00 7.408167e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 288 307 + NZ_Lyso_35 CG_Lyso_39 1 0.000000e+00 1.349314e-05 ; 0.392804 -1.349314e-05 0.000000e+00 1.803272e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 313 C_Lyso_35 OG_Lyso_36 1 0.000000e+00 8.567048e-06 ; 0.378213 -8.567048e-06 3.262449e-01 7.830988e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 289 294 C_Lyso_35 O_Lyso_36 1 0.000000e+00 9.667224e-07 ; 0.315337 -9.667224e-07 9.999767e-01 9.865160e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 289 296 C_Lyso_35 N_Lyso_37 1 0.000000e+00 2.006601e-06 ; 0.335124 -2.006601e-06 9.988606e-01 9.658840e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 289 297 @@ -25072,6 +27420,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_35 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 290 1283 O_Lyso_35 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 290 1284 N_Lyso_36 CA_Lyso_37 1 0.000000e+00 9.030868e-06 ; 0.379878 -9.030868e-06 1.000000e+00 9.999346e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 291 298 + N_Lyso_36 CB_Lyso_37 1 0.000000e+00 3.516560e-06 ; 0.351164 -3.516560e-06 0.000000e+00 2.559017e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 299 N_Lyso_36 CG_Lyso_37 1 0.000000e+00 2.554930e-05 ; 0.414268 -2.554930e-05 1.172802e-02 6.924105e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 300 N_Lyso_36 CD_Lyso_37 1 0.000000e+00 1.019577e-05 ; 0.383738 -1.019577e-05 9.999973e-01 1.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 301 CA_Lyso_36 CB_Lyso_37 1 0.000000e+00 2.855011e-05 ; 0.418120 -2.855011e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 292 299 @@ -25084,10 +27433,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.595173e-06 ; 0.342384 -2.595173e-06 3.086165e-03 2.626720e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 292 307 CA_Lyso_36 C_Lyso_38 1 6.595948e-03 9.670541e-05 ; 0.494723 1.124718e-01 1.146031e-01 1.316051e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 292 308 CA_Lyso_36 O_Lyso_38 1 2.565884e-03 2.105317e-05 ; 0.449104 7.818016e-02 7.727914e-02 1.716773e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 292 309 + CA_Lyso_36 CA_Lyso_39 1 0.000000e+00 7.573936e-05 ; 0.453534 -7.573936e-05 0.000000e+00 3.981220e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 311 + CA_Lyso_36 CB_Lyso_39 1 0.000000e+00 3.610139e-05 ; 0.426377 -3.610139e-05 0.000000e+00 3.480002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 292 312 + CA_Lyso_36 CG_Lyso_39 1 0.000000e+00 2.474169e-05 ; 0.413161 -2.474169e-05 0.000000e+00 6.787017e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 313 + CA_Lyso_36 CD1_Lyso_39 1 0.000000e+00 2.632364e-05 ; 0.415300 -2.632364e-05 0.000000e+00 2.938560e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 314 + CA_Lyso_36 CD2_Lyso_39 1 0.000000e+00 2.632364e-05 ; 0.415300 -2.632364e-05 0.000000e+00 2.938560e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 315 CA_Lyso_36 CA_Lyso_41 1 2.845898e-02 9.055802e-04 ; 0.562926 2.235897e-01 1.064541e-01 3.753300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 327 CA_Lyso_36 CB_Lyso_41 1 1.484465e-02 1.695849e-04 ; 0.474573 3.248573e-01 7.472275e-01 5.800625e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 328 - CA_Lyso_36 C_Lyso_41 1 0.000000e+00 1.921244e-05 ; 0.404543 -1.921244e-05 6.568750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 292 329 - CA_Lyso_36 CB_Lyso_42 1 0.000000e+00 3.788955e-05 ; 0.428098 -3.788955e-05 2.915500e-05 1.250825e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 333 CB_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.408000e-05 ; 0.412229 -2.408000e-05 9.999972e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 298 CB_Lyso_36 CB_Lyso_37 1 0.000000e+00 1.398188e-05 ; 0.393971 -1.398188e-05 7.790043e-01 5.388337e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 293 299 CB_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.107082e-05 ; 0.386380 -1.107082e-05 9.982788e-01 9.304637e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 293 300 @@ -25100,16 +27452,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.127626e-06 ; 0.336763 -2.127626e-06 1.060580e-02 2.928749e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 293 307 CB_Lyso_36 C_Lyso_38 1 4.834179e-03 4.131856e-05 ; 0.452172 1.413970e-01 2.748406e-01 1.808964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 308 CB_Lyso_36 O_Lyso_38 1 2.167229e-03 8.734064e-06 ; 0.398920 1.344414e-01 2.987779e-01 2.248149e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 293 309 + CB_Lyso_36 N_Lyso_39 1 0.000000e+00 3.879493e-06 ; 0.354050 -3.879493e-06 0.000000e+00 2.069442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 293 310 + CB_Lyso_36 CA_Lyso_39 1 0.000000e+00 1.311238e-05 ; 0.391868 -1.311238e-05 0.000000e+00 7.479365e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 311 + CB_Lyso_36 CB_Lyso_39 1 0.000000e+00 1.815937e-05 ; 0.402648 -1.815937e-05 0.000000e+00 4.563570e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 293 312 + CB_Lyso_36 CG_Lyso_39 1 0.000000e+00 2.007873e-05 ; 0.406033 -2.007873e-05 0.000000e+00 1.199250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 313 + CB_Lyso_36 CD1_Lyso_39 1 0.000000e+00 7.806121e-06 ; 0.375292 -7.806121e-06 0.000000e+00 6.749280e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 314 + CB_Lyso_36 CD2_Lyso_39 1 0.000000e+00 7.806121e-06 ; 0.375292 -7.806121e-06 0.000000e+00 6.749280e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 315 + CB_Lyso_36 CB_Lyso_40 1 0.000000e+00 1.571038e-05 ; 0.397816 -1.571038e-05 0.000000e+00 1.616562e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 293 320 + CB_Lyso_36 CG_Lyso_40 1 0.000000e+00 6.548219e-06 ; 0.369837 -6.548219e-06 0.000000e+00 1.797812e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 321 + CB_Lyso_36 ND2_Lyso_40 1 0.000000e+00 7.266161e-06 ; 0.373057 -7.266161e-06 0.000000e+00 3.787252e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 293 323 CB_Lyso_36 CA_Lyso_41 1 1.702011e-02 2.234038e-04 ; 0.485685 3.241710e-01 7.374243e-01 1.000895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 327 CB_Lyso_36 CB_Lyso_41 1 2.643776e-03 5.161809e-06 ; 0.353533 3.385224e-01 9.719668e-01 1.407677e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 328 CB_Lyso_36 C_Lyso_41 1 6.138464e-03 5.481456e-05 ; 0.455484 1.718555e-01 3.933883e-02 5.993500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 329 - CB_Lyso_36 O_Lyso_41 1 0.000000e+00 3.847112e-06 ; 0.353803 -3.847112e-06 3.775000e-06 3.748250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 293 330 CB_Lyso_36 N_Lyso_42 1 2.294660e-03 1.583353e-05 ; 0.436325 8.313793e-02 7.135277e-03 4.097750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 293 331 CB_Lyso_36 CA_Lyso_42 1 1.277453e-02 2.633148e-04 ; 0.523627 1.549368e-01 2.840746e-02 3.707950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 332 - CB_Lyso_36 CB_Lyso_42 1 0.000000e+00 1.156651e-05 ; 0.387793 -1.156651e-05 1.403175e-03 3.593325e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 333 - CB_Lyso_36 CD_Lyso_45 1 0.000000e+00 9.771192e-06 ; 0.382380 -9.771192e-06 4.137250e-05 9.998750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 355 - CB_Lyso_36 OE1_Lyso_45 1 0.000000e+00 1.895598e-06 ; 0.333538 -1.895598e-06 5.000250e-04 7.997500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 293 356 - CB_Lyso_36 OE2_Lyso_45 1 0.000000e+00 1.895598e-06 ; 0.333538 -1.895598e-06 5.000250e-04 7.997500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 293 357 OG_Lyso_36 O_Lyso_36 1 0.000000e+00 2.529159e-06 ; 0.341650 -2.529159e-06 7.731447e-01 6.324620e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 294 296 OG_Lyso_36 N_Lyso_37 1 0.000000e+00 3.957261e-07 ; 0.292718 -3.957261e-07 8.373375e-01 6.181087e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 294 297 OG_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.315465e-06 ; 0.339146 -2.315465e-06 7.593702e-01 4.547918e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 298 @@ -25124,14 +27480,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_36 OG_Lyso_38 1 0.000000e+00 4.006689e-07 ; 0.293021 -4.006689e-07 2.153132e-02 1.441417e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 294 307 OG_Lyso_36 C_Lyso_38 1 2.495349e-03 8.833433e-06 ; 0.390391 1.762272e-01 1.871929e-01 6.303237e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 294 308 OG_Lyso_36 O_Lyso_38 1 8.703210e-04 1.489808e-06 ; 0.345866 1.271068e-01 1.176450e-01 1.019403e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 294 309 + OG_Lyso_36 CA_Lyso_39 1 0.000000e+00 6.174018e-06 ; 0.368028 -6.174018e-06 0.000000e+00 2.375445e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 311 + OG_Lyso_36 CB_Lyso_39 1 0.000000e+00 2.906900e-06 ; 0.345636 -2.906900e-06 0.000000e+00 1.925702e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 294 312 + OG_Lyso_36 CG_Lyso_39 1 0.000000e+00 6.911430e-06 ; 0.371504 -6.911430e-06 0.000000e+00 5.508635e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 313 + OG_Lyso_36 CD1_Lyso_39 1 0.000000e+00 2.315040e-06 ; 0.339141 -2.315040e-06 0.000000e+00 3.050595e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 314 + OG_Lyso_36 CD2_Lyso_39 1 0.000000e+00 2.315040e-06 ; 0.339141 -2.315040e-06 0.000000e+00 3.050595e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 315 + OG_Lyso_36 ND2_Lyso_40 1 0.000000e+00 1.232230e-06 ; 0.321779 -1.232230e-06 0.000000e+00 2.424705e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 294 323 OG_Lyso_36 CA_Lyso_41 1 7.991400e-03 5.916074e-05 ; 0.441471 2.698685e-01 2.593658e-01 3.860275e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 327 OG_Lyso_36 CB_Lyso_41 1 1.275117e-03 1.241129e-06 ; 0.314807 3.275088e-01 7.863415e-01 6.686275e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 328 - OG_Lyso_36 N_Lyso_42 1 0.000000e+00 7.032233e-07 ; 0.307084 -7.032233e-07 9.664700e-04 1.880000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 294 331 - OG_Lyso_36 CA_Lyso_42 1 0.000000e+00 5.852722e-06 ; 0.366392 -5.852722e-06 1.260892e-03 1.046175e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 332 - OG_Lyso_36 CB_Lyso_42 1 0.000000e+00 2.412869e-06 ; 0.340312 -2.412869e-06 5.000775e-04 2.084775e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 333 - OG_Lyso_36 CD_Lyso_45 1 0.000000e+00 1.368972e-06 ; 0.324613 -1.368972e-06 3.924550e-04 5.146750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 294 355 - OG_Lyso_36 OE1_Lyso_45 1 0.000000e+00 3.418187e-07 ; 0.289168 -3.418187e-07 4.993800e-04 5.001000e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 294 356 - OG_Lyso_36 OE2_Lyso_45 1 0.000000e+00 3.418187e-07 ; 0.289168 -3.418187e-07 4.993800e-04 5.001000e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 294 357 C_Lyso_36 O_Lyso_37 1 0.000000e+00 9.042822e-06 ; 0.379920 -9.042822e-06 9.027197e-01 9.878457e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 295 303 C_Lyso_36 N_Lyso_38 1 0.000000e+00 5.784484e-07 ; 0.302126 -5.784484e-07 1.000000e+00 9.952744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 295 304 C_Lyso_36 CA_Lyso_38 1 0.000000e+00 4.178876e-06 ; 0.356250 -4.178876e-06 9.997566e-01 9.345413e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 305 @@ -25139,9 +27495,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_36 OG_Lyso_38 1 0.000000e+00 8.351590e-07 ; 0.311516 -8.351590e-07 1.938890e-03 6.366690e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 295 307 C_Lyso_36 C_Lyso_38 1 3.492185e-03 2.117539e-05 ; 0.427027 1.439803e-01 4.550700e-01 2.849960e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 295 308 C_Lyso_36 O_Lyso_38 1 1.430406e-03 5.060252e-06 ; 0.390348 1.010849e-01 1.608319e-01 2.299366e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 295 309 - C_Lyso_36 CA_Lyso_41 1 0.000000e+00 1.675629e-05 ; 0.399958 -1.675629e-05 2.250000e-04 4.568000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 327 + C_Lyso_36 N_Lyso_39 1 0.000000e+00 1.696071e-06 ; 0.330461 -1.696071e-06 0.000000e+00 3.255950e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 295 310 + C_Lyso_36 CA_Lyso_39 1 0.000000e+00 1.505488e-05 ; 0.396406 -1.505488e-05 0.000000e+00 3.932630e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 311 + C_Lyso_36 CB_Lyso_39 1 0.000000e+00 7.024117e-06 ; 0.372005 -7.024117e-06 0.000000e+00 2.939197e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 295 312 + C_Lyso_36 CG_Lyso_39 1 0.000000e+00 1.526525e-05 ; 0.396864 -1.526525e-05 0.000000e+00 4.369977e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 313 C_Lyso_36 CB_Lyso_41 1 6.095212e-03 4.065323e-05 ; 0.433861 2.284665e-01 1.169277e-01 8.268250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 295 328 - C_Lyso_36 CA_Lyso_42 1 0.000000e+00 2.323508e-05 ; 0.411003 -2.323508e-05 8.745000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 332 O_Lyso_36 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 296 O_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.595217e-06 ; 0.328777 -1.595217e-06 9.807892e-01 8.746150e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 296 300 O_Lyso_36 C_Lyso_37 1 0.000000e+00 1.306909e-06 ; 0.323361 -1.306909e-06 9.999936e-01 1.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 296 302 @@ -25149,17 +27507,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_36 N_Lyso_38 1 0.000000e+00 3.689707e-07 ; 0.291015 -3.689707e-07 9.994801e-01 8.970466e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 304 O_Lyso_36 CA_Lyso_38 1 0.000000e+00 3.603135e-06 ; 0.351876 -3.603135e-06 9.977898e-01 7.928387e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 305 O_Lyso_36 CB_Lyso_38 1 0.000000e+00 1.514042e-05 ; 0.396593 -1.514042e-05 1.745048e-01 2.995897e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 296 306 - O_Lyso_36 OG_Lyso_38 1 0.000000e+00 1.170205e-06 ; 0.320397 -1.170205e-06 2.243650e-04 1.532902e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 296 307 + O_Lyso_36 OG_Lyso_38 1 0.000000e+00 1.066905e-06 ; 0.317939 -1.066905e-06 2.243650e-04 1.532902e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 296 307 O_Lyso_36 C_Lyso_38 1 1.942754e-03 5.598973e-06 ; 0.377238 1.685262e-01 6.604302e-01 2.579043e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 296 308 O_Lyso_36 O_Lyso_38 1 9.692669e-04 1.558974e-06 ; 0.342294 1.506565e-01 9.991550e-01 5.503017e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 296 309 - O_Lyso_36 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 317 + O_Lyso_36 N_Lyso_39 1 0.000000e+00 5.738857e-07 ; 0.301927 -5.738857e-07 0.000000e+00 5.185917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 310 + O_Lyso_36 CA_Lyso_39 1 0.000000e+00 2.820786e-06 ; 0.344771 -2.820786e-06 0.000000e+00 6.998780e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 311 + O_Lyso_36 CB_Lyso_39 1 0.000000e+00 2.425331e-06 ; 0.340459 -2.425331e-06 0.000000e+00 5.446632e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 296 312 + O_Lyso_36 CG_Lyso_39 1 0.000000e+00 8.395852e-06 ; 0.377577 -8.395852e-06 0.000000e+00 7.810550e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 313 + O_Lyso_36 CD1_Lyso_39 1 0.000000e+00 1.694101e-06 ; 0.330429 -1.694101e-06 0.000000e+00 3.294490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 314 + O_Lyso_36 CD2_Lyso_39 1 0.000000e+00 1.694101e-06 ; 0.330429 -1.694101e-06 0.000000e+00 3.294490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 315 + O_Lyso_36 O_Lyso_39 1 0.000000e+00 3.279835e-06 ; 0.349130 -3.279835e-06 0.000000e+00 2.652567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 296 317 O_Lyso_36 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 322 O_Lyso_36 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 325 - O_Lyso_36 CA_Lyso_41 1 0.000000e+00 4.301552e-06 ; 0.357110 -4.301552e-06 1.141155e-03 7.099000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 327 O_Lyso_36 CB_Lyso_41 1 2.515874e-03 8.372853e-06 ; 0.386394 1.889923e-01 5.470577e-02 1.116925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 328 O_Lyso_36 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 330 - O_Lyso_36 N_Lyso_42 1 0.000000e+00 7.741789e-07 ; 0.309554 -7.741789e-07 2.610000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 331 - O_Lyso_36 CA_Lyso_42 1 0.000000e+00 4.307948e-06 ; 0.357154 -4.307948e-06 1.129715e-03 2.302750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 332 O_Lyso_36 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 335 O_Lyso_36 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 344 O_Lyso_36 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 350 @@ -25326,36 +27687,106 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_37 CB_Lyso_38 1 3.042852e-03 1.928412e-05 ; 0.430183 1.200333e-01 7.141377e-01 7.090336e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 297 306 N_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.537762e-07 ; 0.270546 -1.537762e-07 2.289025e-03 6.816550e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 297 307 N_Lyso_37 C_Lyso_38 1 0.000000e+00 1.820858e-06 ; 0.332422 -1.820858e-06 1.633861e-02 5.972847e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 297 308 - N_Lyso_37 CB_Lyso_41 1 0.000000e+00 3.095958e-06 ; 0.347456 -3.095958e-06 6.207650e-04 1.642000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 297 328 + N_Lyso_37 O_Lyso_38 1 0.000000e+00 5.314422e-07 ; 0.300000 -5.314422e-07 0.000000e+00 2.907690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 297 309 CA_Lyso_37 CB_Lyso_38 1 0.000000e+00 3.492743e-05 ; 0.425204 -3.492743e-05 1.000000e+00 9.999968e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 306 CA_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.666985e-05 ; 0.399786 -1.666985e-05 4.957174e-02 6.530160e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 298 307 CA_Lyso_37 C_Lyso_38 1 0.000000e+00 1.455539e-05 ; 0.395293 -1.455539e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 308 CA_Lyso_37 O_Lyso_38 1 0.000000e+00 1.310468e-05 ; 0.391849 -1.310468e-05 7.574180e-01 6.716523e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 309 CA_Lyso_37 N_Lyso_39 1 0.000000e+00 3.669624e-05 ; 0.426958 -3.669624e-05 4.621626e-01 4.730613e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 298 310 CA_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.865593e-04 ; 0.506720 -2.865593e-04 2.633362e-01 4.624757e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 311 + CA_Lyso_37 CB_Lyso_39 1 0.000000e+00 2.546031e-05 ; 0.414148 -2.546031e-05 0.000000e+00 1.502781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 312 + CA_Lyso_37 CG_Lyso_39 1 0.000000e+00 5.982246e-05 ; 0.444705 -5.982246e-05 0.000000e+00 2.032423e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 313 + CA_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.605781e-05 ; 0.398542 -1.605781e-05 0.000000e+00 4.168799e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 314 + CA_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.605781e-05 ; 0.398542 -1.605781e-05 0.000000e+00 4.168799e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 315 + CA_Lyso_37 C_Lyso_39 1 0.000000e+00 7.442296e-06 ; 0.373803 -7.442296e-06 0.000000e+00 3.794926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 316 + CA_Lyso_37 O_Lyso_39 1 0.000000e+00 2.821339e-06 ; 0.344777 -2.821339e-06 0.000000e+00 4.713522e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 317 + CA_Lyso_37 N_Lyso_40 1 0.000000e+00 2.155844e-06 ; 0.337133 -2.155844e-06 0.000000e+00 5.749120e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 298 318 + CA_Lyso_37 CA_Lyso_40 1 0.000000e+00 3.222396e-05 ; 0.422359 -3.222396e-05 0.000000e+00 2.019664e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 319 + CA_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.724060e-05 ; 0.400909 -1.724060e-05 0.000000e+00 1.678906e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 320 + CA_Lyso_37 CG_Lyso_40 1 0.000000e+00 4.468820e-06 ; 0.358247 -4.468820e-06 0.000000e+00 5.843875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 321 + CA_Lyso_37 OD1_Lyso_40 1 0.000000e+00 2.815373e-06 ; 0.344716 -2.815373e-06 0.000000e+00 6.375160e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 322 + CA_Lyso_37 ND2_Lyso_40 1 0.000000e+00 7.534427e-06 ; 0.374186 -7.534427e-06 0.000000e+00 1.040215e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 298 323 + CA_Lyso_37 C_Lyso_40 1 0.000000e+00 1.373248e-05 ; 0.393380 -1.373248e-05 0.000000e+00 2.026740e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 324 + CA_Lyso_37 O_Lyso_40 1 0.000000e+00 4.780937e-06 ; 0.360268 -4.780937e-06 0.000000e+00 3.871307e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 325 + CA_Lyso_37 CA_Lyso_41 1 0.000000e+00 7.301071e-05 ; 0.452150 -7.301071e-05 0.000000e+00 3.032137e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 327 CA_Lyso_37 CB_Lyso_41 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.220388e-02 3.576527e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 328 - CA_Lyso_37 CB_Lyso_42 1 0.000000e+00 4.320607e-05 ; 0.432808 -4.320607e-05 6.735000e-06 6.481400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 333 CB_Lyso_37 CA_Lyso_38 1 0.000000e+00 3.400352e-05 ; 0.424255 -3.400352e-05 9.999717e-01 9.999980e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 305 CB_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.391416e-05 ; 0.393811 -1.391416e-05 7.020682e-01 4.149365e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 306 CB_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.707872e-06 ; 0.330652 -1.707872e-06 1.056300e-02 2.058150e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 299 307 CB_Lyso_37 C_Lyso_38 1 0.000000e+00 5.673305e-06 ; 0.365443 -5.673305e-06 1.600580e-03 6.839370e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 308 + CB_Lyso_37 O_Lyso_38 1 0.000000e+00 1.787361e-06 ; 0.331908 -1.787361e-06 0.000000e+00 3.079632e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 309 + CB_Lyso_37 N_Lyso_39 1 0.000000e+00 3.147273e-06 ; 0.347932 -3.147273e-06 0.000000e+00 1.826228e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 299 310 + CB_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.595920e-05 ; 0.414818 -2.595920e-05 0.000000e+00 2.023784e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 311 + CB_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.249365e-05 ; 0.390293 -1.249365e-05 0.000000e+00 1.104985e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 312 + CB_Lyso_37 CG_Lyso_39 1 0.000000e+00 3.210286e-05 ; 0.422226 -3.210286e-05 0.000000e+00 1.395890e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 313 + CB_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.054990e-05 ; 0.384832 -1.054990e-05 0.000000e+00 5.037615e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 314 + CB_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.054990e-05 ; 0.384832 -1.054990e-05 0.000000e+00 5.037615e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 315 + CB_Lyso_37 C_Lyso_39 1 0.000000e+00 3.762807e-06 ; 0.353150 -3.762807e-06 0.000000e+00 4.537637e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 316 + CB_Lyso_37 O_Lyso_39 1 0.000000e+00 2.636593e-06 ; 0.342836 -2.636593e-06 0.000000e+00 6.082883e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 317 + CB_Lyso_37 N_Lyso_40 1 0.000000e+00 1.284968e-06 ; 0.322905 -1.284968e-06 0.000000e+00 7.968700e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 299 318 + CB_Lyso_37 CA_Lyso_40 1 0.000000e+00 1.859855e-05 ; 0.403450 -1.859855e-05 0.000000e+00 2.980805e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 319 + CB_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.516646e-05 ; 0.396650 -1.516646e-05 0.000000e+00 2.273514e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 320 + CB_Lyso_37 CG_Lyso_40 1 0.000000e+00 3.514659e-06 ; 0.351148 -3.514659e-06 0.000000e+00 1.427266e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 321 + CB_Lyso_37 OD1_Lyso_40 1 0.000000e+00 3.816188e-06 ; 0.353565 -3.816188e-06 0.000000e+00 1.095149e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 322 + CB_Lyso_37 ND2_Lyso_40 1 0.000000e+00 9.393970e-06 ; 0.381128 -9.393970e-06 0.000000e+00 1.624015e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 299 323 + CB_Lyso_37 C_Lyso_40 1 0.000000e+00 6.488676e-06 ; 0.369556 -6.488676e-06 0.000000e+00 4.238417e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 324 + CB_Lyso_37 O_Lyso_40 1 0.000000e+00 2.130870e-06 ; 0.336806 -2.130870e-06 0.000000e+00 5.407112e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 325 + CB_Lyso_37 CA_Lyso_41 1 0.000000e+00 3.357768e-05 ; 0.423810 -3.357768e-05 0.000000e+00 5.338740e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 327 + CB_Lyso_37 CB_Lyso_41 1 0.000000e+00 1.217459e-05 ; 0.389453 -1.217459e-05 0.000000e+00 5.394272e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 328 + CB_Lyso_37 CB_Lyso_42 1 0.000000e+00 1.028988e-05 ; 0.384032 -1.028988e-05 0.000000e+00 1.597042e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 333 CG_Lyso_37 O_Lyso_37 1 0.000000e+00 4.414013e-06 ; 0.357879 -4.414013e-06 9.940016e-01 9.958902e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 303 CG_Lyso_37 N_Lyso_38 1 0.000000e+00 2.165857e-06 ; 0.337263 -2.165857e-06 9.999450e-01 9.937256e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 300 304 CG_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.981562e-05 ; 0.405587 -1.981562e-05 9.580588e-01 6.621557e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 305 CG_Lyso_37 CB_Lyso_38 1 5.479970e-03 6.445097e-05 ; 0.476879 1.164842e-01 2.382415e-01 2.532575e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 306 CG_Lyso_37 OG_Lyso_38 1 0.000000e+00 2.676976e-06 ; 0.343271 -2.676976e-06 6.178415e-03 9.991102e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 300 307 + CG_Lyso_37 C_Lyso_38 1 0.000000e+00 2.978042e-06 ; 0.346333 -2.978042e-06 0.000000e+00 3.166645e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 308 + CG_Lyso_37 O_Lyso_38 1 0.000000e+00 9.995291e-07 ; 0.316215 -9.995291e-07 0.000000e+00 2.239102e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 309 + CG_Lyso_37 N_Lyso_39 1 0.000000e+00 1.581923e-06 ; 0.328548 -1.581923e-06 0.000000e+00 1.412560e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 300 310 + CG_Lyso_37 CA_Lyso_39 1 0.000000e+00 1.681339e-05 ; 0.400072 -1.681339e-05 0.000000e+00 3.344528e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 311 + CG_Lyso_37 CB_Lyso_39 1 0.000000e+00 9.141995e-06 ; 0.380265 -9.141995e-06 0.000000e+00 2.442148e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 312 + CG_Lyso_37 CG_Lyso_39 1 0.000000e+00 2.279357e-05 ; 0.410347 -2.279357e-05 0.000000e+00 5.317475e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 313 + CG_Lyso_37 CD1_Lyso_39 1 0.000000e+00 7.567264e-06 ; 0.374322 -7.567264e-06 0.000000e+00 2.668661e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 314 + CG_Lyso_37 CD2_Lyso_39 1 0.000000e+00 7.567264e-06 ; 0.374322 -7.567264e-06 0.000000e+00 2.668661e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 315 + CG_Lyso_37 C_Lyso_39 1 0.000000e+00 2.150459e-06 ; 0.337063 -2.150459e-06 0.000000e+00 7.651540e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 316 + CG_Lyso_37 O_Lyso_39 1 0.000000e+00 2.725358e-06 ; 0.343784 -2.725358e-06 0.000000e+00 1.799780e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 317 + CG_Lyso_37 CA_Lyso_40 1 0.000000e+00 1.472138e-05 ; 0.395666 -1.472138e-05 0.000000e+00 1.113356e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 319 + CG_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.560180e-05 ; 0.397586 -1.560180e-05 0.000000e+00 1.253908e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 320 + CG_Lyso_37 CG_Lyso_40 1 0.000000e+00 3.091954e-06 ; 0.347418 -3.091954e-06 0.000000e+00 7.381407e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 321 + CG_Lyso_37 OD1_Lyso_40 1 0.000000e+00 2.105489e-06 ; 0.336470 -2.105489e-06 0.000000e+00 6.138145e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 322 + CG_Lyso_37 ND2_Lyso_40 1 0.000000e+00 4.997091e-06 ; 0.361598 -4.997091e-06 0.000000e+00 1.046524e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 300 323 + CG_Lyso_37 O_Lyso_40 1 0.000000e+00 1.880099e-06 ; 0.333310 -1.880099e-06 0.000000e+00 2.142832e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 325 + CG_Lyso_37 CA_Lyso_41 1 0.000000e+00 3.218329e-05 ; 0.422314 -3.218329e-05 0.000000e+00 3.853207e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 327 + CG_Lyso_37 CB_Lyso_41 1 0.000000e+00 1.181727e-05 ; 0.388487 -1.181727e-05 0.000000e+00 4.282653e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 328 + CG_Lyso_37 CB_Lyso_42 1 0.000000e+00 1.015802e-05 ; 0.383620 -1.015802e-05 0.000000e+00 1.466672e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 333 CD_Lyso_37 O_Lyso_37 1 0.000000e+00 1.229402e-05 ; 0.389769 -1.229402e-05 9.310168e-01 9.878439e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 301 303 CD_Lyso_37 N_Lyso_38 1 0.000000e+00 1.571979e-06 ; 0.328375 -1.571979e-06 9.999792e-01 9.881509e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 301 304 CD_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.152399e-05 ; 0.387674 -1.152399e-05 9.985606e-01 5.488650e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 305 CD_Lyso_37 CB_Lyso_38 1 7.335245e-03 9.264401e-05 ; 0.482578 1.451951e-01 5.357647e-01 3.277804e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 306 CD_Lyso_37 OG_Lyso_38 1 0.000000e+00 6.079996e-06 ; 0.367557 -6.079996e-06 5.754855e-03 9.563580e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 301 307 + CD_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.897869e-05 ; 0.418639 -2.897869e-05 0.000000e+00 1.821212e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 311 + CD_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.381351e-05 ; 0.393573 -1.381351e-05 0.000000e+00 1.614815e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 312 + CD_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.138979e-05 ; 0.387296 -1.138979e-05 0.000000e+00 1.062008e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 313 + CD_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.138553e-05 ; 0.387284 -1.138553e-05 0.000000e+00 3.240552e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 301 314 + CD_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.138553e-05 ; 0.387284 -1.138553e-05 0.000000e+00 3.240552e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 301 315 + CD_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.497471e-05 ; 0.396229 -1.497471e-05 0.000000e+00 2.825775e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 320 + CD_Lyso_37 ND2_Lyso_40 1 0.000000e+00 6.182860e-06 ; 0.368072 -6.182860e-06 0.000000e+00 2.969415e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 301 323 C_Lyso_37 OG_Lyso_38 1 0.000000e+00 3.547101e-06 ; 0.351417 -3.547101e-06 2.383566e-01 7.842439e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 302 307 C_Lyso_37 O_Lyso_38 1 0.000000e+00 3.442170e-06 ; 0.350539 -3.442170e-06 9.959836e-01 8.763801e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 309 C_Lyso_37 N_Lyso_39 1 0.000000e+00 6.684689e-06 ; 0.370473 -6.684689e-06 9.893442e-01 9.575213e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 302 310 C_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.405476e-05 ; 0.412192 -2.405476e-05 7.743297e-01 8.146116e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 311 C_Lyso_37 CB_Lyso_39 1 0.000000e+00 4.526378e-06 ; 0.358629 -4.526378e-06 3.413585e-03 1.886755e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 302 312 - C_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.463715e-05 ; 0.395477 -1.463715e-05 4.734750e-04 2.353730e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 313 - C_Lyso_37 CA_Lyso_41 1 0.000000e+00 1.614926e-05 ; 0.398730 -1.614926e-05 3.050225e-04 1.193937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 327 + C_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.241696e-05 ; 0.390093 -1.241696e-05 4.734750e-04 2.353730e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 313 + C_Lyso_37 CD1_Lyso_39 1 0.000000e+00 3.158979e-06 ; 0.348040 -3.158979e-06 0.000000e+00 2.723125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 302 314 + C_Lyso_37 CD2_Lyso_39 1 0.000000e+00 3.158979e-06 ; 0.348040 -3.158979e-06 0.000000e+00 2.723125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 302 315 + C_Lyso_37 C_Lyso_39 1 0.000000e+00 1.653444e-06 ; 0.329761 -1.653444e-06 0.000000e+00 5.523812e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 302 316 + C_Lyso_37 O_Lyso_39 1 0.000000e+00 5.829256e-07 ; 0.302321 -5.829256e-07 0.000000e+00 4.473571e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 317 + C_Lyso_37 N_Lyso_40 1 0.000000e+00 5.250392e-07 ; 0.299697 -5.250392e-07 0.000000e+00 7.110817e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 302 318 + C_Lyso_37 CA_Lyso_40 1 0.000000e+00 5.044250e-06 ; 0.361882 -5.044250e-06 0.000000e+00 1.034312e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 319 + C_Lyso_37 CB_Lyso_40 1 0.000000e+00 2.855729e-06 ; 0.345125 -2.855729e-06 0.000000e+00 8.529015e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 302 320 + C_Lyso_37 CG_Lyso_40 1 0.000000e+00 2.735308e-06 ; 0.343888 -2.735308e-06 0.000000e+00 2.033032e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 302 321 + C_Lyso_37 OD1_Lyso_40 1 0.000000e+00 9.338385e-07 ; 0.314429 -9.338385e-07 0.000000e+00 3.356775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 322 + C_Lyso_37 ND2_Lyso_40 1 0.000000e+00 1.145609e-06 ; 0.319830 -1.145609e-06 0.000000e+00 5.854240e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 302 323 + C_Lyso_37 O_Lyso_40 1 0.000000e+00 8.450204e-07 ; 0.311821 -8.450204e-07 0.000000e+00 1.662432e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 325 O_Lyso_37 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 303 O_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.939816e-06 ; 0.334180 -1.939816e-06 1.000000e+00 9.999538e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 306 O_Lyso_37 OG_Lyso_38 1 0.000000e+00 4.746004e-06 ; 0.360048 -4.746004e-06 2.025624e-02 1.611333e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 303 307 @@ -25365,10 +27796,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_37 CA_Lyso_39 1 0.000000e+00 7.026981e-06 ; 0.372018 -7.026981e-06 6.489585e-01 5.305077e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 311 O_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.994450e-05 ; 0.405806 -1.994450e-05 9.391816e-02 1.738316e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 312 O_Lyso_37 CG_Lyso_39 1 0.000000e+00 7.696159e-06 ; 0.374849 -7.696159e-06 2.572827e-03 2.447252e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 313 - O_Lyso_37 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 317 + O_Lyso_37 CD1_Lyso_39 1 0.000000e+00 2.724683e-06 ; 0.343777 -2.724683e-06 0.000000e+00 1.104582e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 303 314 + O_Lyso_37 CD2_Lyso_39 1 0.000000e+00 2.724683e-06 ; 0.343777 -2.724683e-06 0.000000e+00 1.104582e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 303 315 + O_Lyso_37 C_Lyso_39 1 0.000000e+00 5.355562e-07 ; 0.300193 -5.355562e-07 0.000000e+00 3.939688e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 316 + O_Lyso_37 O_Lyso_39 1 0.000000e+00 8.387864e-06 ; 0.377547 -8.387864e-06 0.000000e+00 1.200640e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 317 + O_Lyso_37 N_Lyso_40 1 0.000000e+00 3.905248e-07 ; 0.292396 -3.905248e-07 0.000000e+00 1.075534e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 303 318 + O_Lyso_37 CA_Lyso_40 1 0.000000e+00 2.620685e-06 ; 0.342664 -2.620685e-06 0.000000e+00 1.549339e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 319 + O_Lyso_37 CB_Lyso_40 1 0.000000e+00 2.922284e-06 ; 0.345788 -2.922284e-06 0.000000e+00 1.175789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 320 + O_Lyso_37 CG_Lyso_40 1 0.000000e+00 4.132712e-07 ; 0.293778 -4.132712e-07 0.000000e+00 5.792735e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 321 O_Lyso_37 OD1_Lyso_40 1 0.000000e+00 8.947236e-06 ; 0.379584 -8.947236e-06 3.597360e-03 2.147764e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 322 - O_Lyso_37 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 325 - O_Lyso_37 CA_Lyso_41 1 0.000000e+00 4.486736e-06 ; 0.358367 -4.486736e-06 1.266980e-03 2.141595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 327 + O_Lyso_37 ND2_Lyso_40 1 0.000000e+00 2.897635e-06 ; 0.345544 -2.897635e-06 0.000000e+00 8.794237e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 303 323 + O_Lyso_37 C_Lyso_40 1 0.000000e+00 8.319618e-07 ; 0.311417 -8.319618e-07 0.000000e+00 1.499252e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 324 + O_Lyso_37 O_Lyso_40 1 0.000000e+00 5.978475e-06 ; 0.367042 -5.978475e-06 0.000000e+00 1.200020e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 325 + O_Lyso_37 CA_Lyso_41 1 0.000000e+00 4.405081e-06 ; 0.357819 -4.405081e-06 1.266980e-03 2.141595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 327 O_Lyso_37 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 330 O_Lyso_37 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 335 O_Lyso_37 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 344 @@ -25533,6 +27973,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_37 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 303 1283 O_Lyso_37 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 303 1284 N_Lyso_38 CA_Lyso_39 1 0.000000e+00 1.953520e-05 ; 0.405106 -1.953520e-05 9.999969e-01 9.998822e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 311 + N_Lyso_38 CB_Lyso_39 1 0.000000e+00 3.150268e-06 ; 0.347960 -3.150268e-06 0.000000e+00 2.331342e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 304 312 + N_Lyso_38 CG_Lyso_39 1 0.000000e+00 6.645889e-06 ; 0.370294 -6.645889e-06 0.000000e+00 1.979858e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 313 + N_Lyso_38 CD1_Lyso_39 1 0.000000e+00 1.610712e-06 ; 0.329042 -1.610712e-06 0.000000e+00 1.546838e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 314 + N_Lyso_38 CD2_Lyso_39 1 0.000000e+00 1.610712e-06 ; 0.329042 -1.610712e-06 0.000000e+00 1.546838e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 315 + N_Lyso_38 C_Lyso_39 1 0.000000e+00 9.050599e-07 ; 0.313610 -9.050599e-07 0.000000e+00 5.132321e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 304 316 + N_Lyso_38 O_Lyso_39 1 0.000000e+00 2.307634e-07 ; 0.279853 -2.307634e-07 0.000000e+00 1.936875e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 304 317 + N_Lyso_38 N_Lyso_40 1 0.000000e+00 2.816385e-07 ; 0.284538 -2.816385e-07 0.000000e+00 6.794110e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 304 318 + N_Lyso_38 CA_Lyso_40 1 0.000000e+00 8.654895e-06 ; 0.378534 -8.654895e-06 0.000000e+00 3.661835e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 319 + N_Lyso_38 CB_Lyso_40 1 0.000000e+00 3.822454e-06 ; 0.353613 -3.822454e-06 0.000000e+00 1.869672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 304 320 + N_Lyso_38 OD1_Lyso_40 1 0.000000e+00 4.901285e-07 ; 0.297984 -4.901285e-07 0.000000e+00 1.655615e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 304 322 + N_Lyso_38 ND2_Lyso_40 1 0.000000e+00 1.651410e-06 ; 0.329727 -1.651410e-06 0.000000e+00 2.691432e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 304 323 N_Lyso_38 CA_Lyso_41 1 7.280876e-03 8.008244e-05 ; 0.471584 1.654893e-01 3.480320e-02 2.899025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 327 N_Lyso_38 CB_Lyso_41 1 6.169661e-03 3.194777e-05 ; 0.415939 2.978667e-01 4.445223e-01 1.341575e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 328 CA_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.229947e-05 ; 0.432044 -4.229947e-05 9.999806e-01 9.999984e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 305 312 @@ -25548,17 +27999,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_38 OD1_Lyso_40 1 0.000000e+00 2.056720e-06 ; 0.335813 -2.056720e-06 3.937295e-02 4.128311e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 322 CA_Lyso_38 ND2_Lyso_40 1 0.000000e+00 1.016867e-04 ; 0.464806 -1.016867e-04 1.485366e-02 6.029212e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 305 323 CA_Lyso_38 C_Lyso_40 1 8.061693e-03 9.660171e-05 ; 0.478365 1.681929e-01 9.186652e-01 3.610552e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 305 324 + CA_Lyso_38 O_Lyso_40 1 0.000000e+00 2.763597e-06 ; 0.344183 -2.763597e-06 0.000000e+00 4.352297e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 325 CA_Lyso_38 N_Lyso_41 1 4.050201e-03 1.641529e-05 ; 0.399296 2.498300e-01 9.959807e-01 8.136335e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 305 326 CA_Lyso_38 CA_Lyso_41 1 6.592396e-03 6.031617e-05 ; 0.457332 1.801328e-01 9.994659e-01 3.121787e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 305 327 CA_Lyso_38 CB_Lyso_41 1 3.229623e-03 1.387400e-05 ; 0.403189 1.879498e-01 9.988119e-01 2.684064e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 305 328 CA_Lyso_38 C_Lyso_41 1 1.403514e-02 2.115635e-04 ; 0.497016 2.327730e-01 1.671262e-01 1.895690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 305 329 + CA_Lyso_38 O_Lyso_41 1 0.000000e+00 4.653574e-06 ; 0.359459 -4.653574e-06 0.000000e+00 3.167595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 330 CA_Lyso_38 N_Lyso_42 1 1.291835e-02 1.346485e-04 ; 0.467375 3.098509e-01 5.598150e-01 2.021900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 305 331 CA_Lyso_38 CA_Lyso_42 1 3.526862e-02 1.115803e-03 ; 0.562384 2.786952e-01 5.410273e-01 2.536130e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 305 332 CA_Lyso_38 CB_Lyso_42 1 1.819832e-02 3.555769e-04 ; 0.518980 2.328462e-01 2.225943e-01 2.521300e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 305 333 CB_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.348901e-05 ; 0.423716 -3.348901e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 311 CB_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.456308e-05 ; 0.433925 -4.456308e-05 4.165721e-01 5.743868e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 312 - CB_Lyso_38 CG_Lyso_39 1 0.000000e+00 3.266475e-05 ; 0.422837 -3.266475e-05 1.405377e-03 3.241527e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 313 + CB_Lyso_38 CG_Lyso_39 1 0.000000e+00 3.254341e-05 ; 0.422706 -3.254341e-05 1.405377e-03 3.241527e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 313 + CB_Lyso_38 CD1_Lyso_39 1 0.000000e+00 1.036893e-05 ; 0.384277 -1.036893e-05 0.000000e+00 3.156339e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 314 + CB_Lyso_38 CD2_Lyso_39 1 0.000000e+00 1.036893e-05 ; 0.384277 -1.036893e-05 0.000000e+00 3.156339e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 315 CB_Lyso_38 C_Lyso_39 1 0.000000e+00 5.062158e-06 ; 0.361988 -5.062158e-06 9.979319e-01 5.885084e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 316 + CB_Lyso_38 O_Lyso_39 1 0.000000e+00 1.970503e-06 ; 0.334617 -1.970503e-06 0.000000e+00 2.432980e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 317 CB_Lyso_38 N_Lyso_40 1 1.250679e-03 3.631223e-06 ; 0.377704 1.076909e-01 9.989744e-01 1.257722e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 318 CB_Lyso_38 CA_Lyso_40 1 2.606677e-03 1.813330e-05 ; 0.436916 9.367798e-02 9.994986e-01 1.647851e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 319 CB_Lyso_38 CB_Lyso_40 1 3.513710e-03 2.352331e-05 ; 0.434132 1.312120e-01 9.854892e-01 7.890726e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 320 @@ -25566,17 +28022,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_38 OD1_Lyso_40 1 0.000000e+00 9.382833e-07 ; 0.314553 -9.382833e-07 4.635430e-02 3.930790e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 322 CB_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.831217e-05 ; 0.417828 -2.831217e-05 5.126862e-02 5.123114e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 306 323 CB_Lyso_38 C_Lyso_40 1 4.330905e-03 2.839502e-05 ; 0.432624 1.651411e-01 9.477070e-01 3.949979e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 324 + CB_Lyso_38 O_Lyso_40 1 0.000000e+00 2.590307e-06 ; 0.342331 -2.590307e-06 0.000000e+00 4.762687e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 325 CB_Lyso_38 N_Lyso_41 1 1.526218e-03 2.444980e-06 ; 0.342066 2.381759e-01 9.884643e-01 1.010490e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 326 CB_Lyso_38 CA_Lyso_41 1 2.768572e-03 1.117547e-05 ; 0.399026 1.714692e-01 9.927767e-01 3.663436e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 327 CB_Lyso_38 CB_Lyso_41 1 9.695835e-04 1.287035e-06 ; 0.331513 1.826082e-01 9.934911e-01 2.958780e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 328 CB_Lyso_38 C_Lyso_41 1 8.166319e-03 8.531275e-05 ; 0.467553 1.954244e-01 1.497781e-01 3.485717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 329 + CB_Lyso_38 O_Lyso_41 1 0.000000e+00 2.351074e-06 ; 0.339577 -2.351074e-06 0.000000e+00 4.280075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 330 CB_Lyso_38 N_Lyso_42 1 5.191046e-03 4.153319e-05 ; 0.447222 1.622014e-01 3.266944e-02 7.961100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 331 - CB_Lyso_38 CA_Lyso_42 1 0.000000e+00 3.927762e-05 ; 0.429384 -3.927762e-05 9.512400e-04 4.414875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 332 + CB_Lyso_38 CA_Lyso_42 1 0.000000e+00 3.725843e-05 ; 0.427499 -3.725843e-05 9.512400e-04 4.414875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 332 + CB_Lyso_38 CB_Lyso_42 1 0.000000e+00 1.336851e-05 ; 0.392501 -1.336851e-05 0.000000e+00 4.117292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 333 + CB_Lyso_38 CE_Lyso_43 1 0.000000e+00 1.578263e-05 ; 0.397968 -1.578263e-05 0.000000e+00 1.666820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 341 + CB_Lyso_38 NZ_Lyso_43 1 0.000000e+00 6.492285e-06 ; 0.369573 -6.492285e-06 0.000000e+00 1.702187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 306 342 OG_Lyso_38 O_Lyso_38 1 0.000000e+00 1.720425e-06 ; 0.330854 -1.720425e-06 9.796259e-01 6.543553e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 309 OG_Lyso_38 N_Lyso_39 1 0.000000e+00 1.499317e-06 ; 0.327083 -1.499317e-06 9.815021e-01 6.732746e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 310 OG_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.904459e-06 ; 0.354239 -3.904459e-06 9.706841e-01 4.838140e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 311 OG_Lyso_38 CB_Lyso_39 1 0.000000e+00 1.517144e-05 ; 0.396660 -1.517144e-05 3.936064e-02 6.529194e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 307 312 + OG_Lyso_38 CG_Lyso_39 1 0.000000e+00 6.836076e-06 ; 0.371165 -6.836076e-06 0.000000e+00 6.196356e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 313 + OG_Lyso_38 CD1_Lyso_39 1 0.000000e+00 3.175909e-06 ; 0.348195 -3.175909e-06 0.000000e+00 2.153628e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 314 + OG_Lyso_38 CD2_Lyso_39 1 0.000000e+00 3.175909e-06 ; 0.348195 -3.175909e-06 0.000000e+00 2.153628e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 315 OG_Lyso_38 C_Lyso_39 1 8.510224e-04 1.726592e-06 ; 0.355802 1.048654e-01 9.342367e-01 1.241937e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 307 316 + OG_Lyso_38 O_Lyso_39 1 0.000000e+00 6.034559e-07 ; 0.303194 -6.034559e-07 0.000000e+00 9.406953e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 317 OG_Lyso_38 N_Lyso_40 1 3.193018e-04 1.511933e-07 ; 0.279183 1.685816e-01 9.626203e-01 3.755114e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 318 OG_Lyso_38 CA_Lyso_40 1 7.070278e-04 8.286889e-07 ; 0.324708 1.508070e-01 9.694653e-01 5.324054e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 319 OG_Lyso_38 CB_Lyso_40 1 6.320039e-04 5.710180e-07 ; 0.310925 1.748758e-01 9.656535e-01 3.337252e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 307 320 @@ -25584,10 +28049,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_38 OD1_Lyso_40 1 0.000000e+00 2.123053e-07 ; 0.277916 -2.123053e-07 5.483388e-02 2.138191e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 322 OG_Lyso_38 ND2_Lyso_40 1 2.315278e-04 1.776210e-07 ; 0.302563 7.544875e-02 1.056223e-01 2.473048e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 307 323 OG_Lyso_38 C_Lyso_40 1 1.143075e-03 1.570646e-06 ; 0.333427 2.079751e-01 9.425952e-01 1.722991e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 307 324 + OG_Lyso_38 O_Lyso_40 1 0.000000e+00 1.337978e-06 ; 0.323994 -1.337978e-06 0.000000e+00 2.510324e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 325 OG_Lyso_38 N_Lyso_41 1 3.250869e-04 9.621750e-08 ; 0.258152 2.745901e-01 9.611726e-01 4.875950e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 326 OG_Lyso_38 CA_Lyso_41 1 1.460158e-03 2.514938e-06 ; 0.346222 2.119396e-01 9.590885e-01 1.624371e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 327 OG_Lyso_38 CB_Lyso_41 1 7.396996e-04 6.372744e-07 ; 0.308469 2.146468e-01 9.546153e-01 1.534728e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 328 - OG_Lyso_38 N_Lyso_42 1 0.000000e+00 1.374926e-06 ; 0.324731 -1.374926e-06 1.275000e-06 3.236275e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 331 + OG_Lyso_38 O_Lyso_41 1 0.000000e+00 3.777090e-07 ; 0.291584 -3.777090e-07 0.000000e+00 1.864060e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 330 + OG_Lyso_38 CA_Lyso_42 1 0.000000e+00 5.951108e-06 ; 0.366902 -5.951108e-06 0.000000e+00 1.842127e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 332 + OG_Lyso_38 CB_Lyso_42 1 0.000000e+00 2.207363e-06 ; 0.337797 -2.207363e-06 0.000000e+00 2.173077e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 333 C_Lyso_38 CG_Lyso_39 1 0.000000e+00 1.596225e-04 ; 0.482604 -1.596225e-04 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 308 313 C_Lyso_38 CD1_Lyso_39 1 0.000000e+00 6.084073e-05 ; 0.445331 -6.084073e-05 2.816421e-02 6.272292e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 314 C_Lyso_38 CD2_Lyso_39 1 0.000000e+00 6.084073e-05 ; 0.445331 -6.084073e-05 2.816421e-02 6.272292e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 315 @@ -25597,8 +28065,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_38 CB_Lyso_40 1 0.000000e+00 1.157070e-05 ; 0.387805 -1.157070e-05 7.438032e-01 1.990130e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 308 320 C_Lyso_38 CG_Lyso_40 1 0.000000e+00 7.351986e-06 ; 0.373422 -7.351986e-06 2.263891e-02 5.808283e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 308 321 C_Lyso_38 OD1_Lyso_40 1 0.000000e+00 4.498267e-07 ; 0.295861 -4.498267e-07 3.032261e-02 4.981590e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 308 322 - C_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.955469e-06 ; 0.346114 -2.955469e-06 3.816275e-04 7.187542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 308 323 + C_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.428029e-06 ; 0.340490 -2.428029e-06 3.816275e-04 7.187542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 308 323 C_Lyso_38 C_Lyso_40 1 2.756455e-03 1.210307e-05 ; 0.404660 1.569446e-01 9.889155e-01 4.825893e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 308 324 + C_Lyso_38 O_Lyso_40 1 0.000000e+00 5.445945e-07 ; 0.300612 -5.445945e-07 0.000000e+00 3.668550e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 308 325 C_Lyso_38 N_Lyso_41 1 1.367204e-03 2.002885e-06 ; 0.337006 2.333193e-01 9.999978e-01 1.122422e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 308 326 C_Lyso_38 CA_Lyso_41 1 3.506520e-03 1.478844e-05 ; 0.401952 2.078597e-01 9.999934e-01 1.831973e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 308 327 C_Lyso_38 CB_Lyso_41 1 2.716569e-03 8.422785e-06 ; 0.381861 2.190412e-01 9.984807e-01 1.475091e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 328 @@ -25618,6 +28087,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_38 CB_Lyso_40 1 0.000000e+00 3.402703e-05 ; 0.424279 -3.402703e-05 1.271935e-02 1.869560e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 309 320 O_Lyso_38 CG_Lyso_40 1 0.000000e+00 8.392740e-06 ; 0.377565 -8.392740e-06 6.091882e-03 1.015908e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 309 321 O_Lyso_38 OD1_Lyso_40 1 0.000000e+00 1.913835e-06 ; 0.333804 -1.913835e-06 3.312480e-02 2.256911e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 309 322 + O_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.728698e-06 ; 0.343819 -2.728698e-06 0.000000e+00 9.720673e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 309 323 O_Lyso_38 C_Lyso_40 1 1.570602e-03 3.515654e-06 ; 0.361679 1.754147e-01 9.200812e-01 3.146955e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 309 324 O_Lyso_38 O_Lyso_40 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.761352e-01 1.022373e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 309 325 O_Lyso_38 N_Lyso_41 1 4.127566e-04 1.931107e-07 ; 0.278624 2.205575e-01 9.996716e-01 1.434382e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 309 326 @@ -25796,7 +28266,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_39 CB_Lyso_40 1 0.000000e+00 4.965122e-06 ; 0.361405 -4.965122e-06 6.686400e-01 2.251302e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 310 320 N_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.027980e-05 ; 0.384001 -1.027980e-05 5.947480e-03 2.810625e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 310 321 N_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.659470e-06 ; 0.329861 -1.659470e-06 1.544653e-02 2.616197e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 310 322 + N_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.008551e-06 ; 0.316452 -1.008551e-06 0.000000e+00 3.431202e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 310 323 N_Lyso_39 C_Lyso_40 1 2.137138e-03 1.060268e-05 ; 0.412981 1.076935e-01 4.321111e-01 5.440065e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 310 324 + N_Lyso_39 O_Lyso_40 1 0.000000e+00 2.389368e-07 ; 0.280666 -2.389368e-07 0.000000e+00 2.177990e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 310 325 N_Lyso_39 N_Lyso_41 1 3.009846e-03 9.440654e-06 ; 0.382598 2.398979e-01 7.702765e-01 7.617742e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 310 326 N_Lyso_39 CA_Lyso_41 1 1.044469e-02 1.083249e-04 ; 0.466988 2.517692e-01 6.898230e-01 5.428867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 310 327 N_Lyso_39 CB_Lyso_41 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.238195e-03 3.034370e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 310 328 @@ -25813,6 +28285,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.995802e-05 ; 0.405829 -1.995802e-05 9.999847e-01 4.616837e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 311 327 CA_Lyso_39 CB_Lyso_41 1 7.496634e-03 1.385465e-04 ; 0.514188 1.014091e-01 7.375991e-01 1.047966e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 311 328 CA_Lyso_39 C_Lyso_41 1 9.495983e-03 1.117604e-04 ; 0.476934 2.017120e-01 9.586829e-01 1.976848e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 311 329 + CA_Lyso_39 O_Lyso_41 1 0.000000e+00 2.377991e-06 ; 0.339900 -2.377991e-06 0.000000e+00 2.795082e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 311 330 CA_Lyso_39 N_Lyso_42 1 4.068772e-03 1.496785e-05 ; 0.392901 2.765077e-01 9.999949e-01 4.889117e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 311 331 CA_Lyso_39 CA_Lyso_42 1 6.211537e-03 4.445206e-05 ; 0.438984 2.169933e-01 1.000000e+00 1.536714e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 311 332 CA_Lyso_39 CB_Lyso_42 1 2.446067e-03 6.786779e-06 ; 0.374857 2.204008e-01 1.000000e+00 1.439185e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 311 333 @@ -25830,9 +28303,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.829265e-05 ; 0.402893 -1.829265e-05 1.213085e-01 5.749226e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 322 CB_Lyso_39 ND2_Lyso_40 1 0.000000e+00 7.852371e-05 ; 0.454901 -7.852371e-05 1.111215e-02 5.756161e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 312 323 CB_Lyso_39 C_Lyso_40 1 0.000000e+00 1.069961e-04 ; 0.466782 -1.069961e-04 1.663047e-02 5.403330e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 312 324 + CB_Lyso_39 O_Lyso_40 1 0.000000e+00 1.888482e-06 ; 0.333434 -1.888482e-06 0.000000e+00 2.049103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 325 + CB_Lyso_39 N_Lyso_41 1 0.000000e+00 3.178556e-06 ; 0.348219 -3.178556e-06 0.000000e+00 1.016504e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 312 326 + CB_Lyso_39 CA_Lyso_41 1 0.000000e+00 2.688726e-05 ; 0.416034 -2.688726e-05 0.000000e+00 1.421875e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 327 + CB_Lyso_39 CB_Lyso_41 1 0.000000e+00 9.451815e-06 ; 0.381323 -9.451815e-06 0.000000e+00 6.362028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 312 328 + CB_Lyso_39 C_Lyso_41 1 0.000000e+00 3.383083e-06 ; 0.350033 -3.383083e-06 0.000000e+00 2.262863e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 312 329 + CB_Lyso_39 O_Lyso_41 1 0.000000e+00 2.139583e-06 ; 0.336920 -2.139583e-06 0.000000e+00 3.054179e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 330 + CB_Lyso_39 N_Lyso_42 1 0.000000e+00 4.291808e-06 ; 0.357043 -4.291808e-06 0.000000e+00 4.310680e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 312 331 CB_Lyso_39 CA_Lyso_42 1 1.329685e-02 3.062949e-04 ; 0.533415 1.443105e-01 2.781278e-01 1.730795e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 332 CB_Lyso_39 CB_Lyso_42 1 8.554157e-03 9.140967e-05 ; 0.469320 2.001255e-01 7.090372e-01 1.507392e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 312 333 - CB_Lyso_39 CA_Lyso_43 1 0.000000e+00 4.380121e-05 ; 0.433302 -4.380121e-05 1.224575e-04 6.519525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 337 CB_Lyso_39 CG_Lyso_43 1 1.681551e-02 2.188641e-04 ; 0.485003 3.229875e-01 7.208207e-01 9.608075e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 339 CB_Lyso_39 CD_Lyso_43 1 1.347737e-02 1.396305e-04 ; 0.466906 3.252143e-01 7.523784e-01 1.301338e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 340 CB_Lyso_39 CE_Lyso_43 1 8.747615e-03 6.417007e-05 ; 0.440799 2.981171e-01 7.711136e-01 2.487495e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 341 @@ -25845,9 +28324,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_39 OD1_Lyso_40 1 1.761045e-03 9.232022e-06 ; 0.416794 8.398163e-02 1.502270e-01 2.984804e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 322 CG_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.160285e-05 ; 0.387895 -1.160285e-05 5.070325e-03 3.365939e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 313 323 CG_Lyso_39 C_Lyso_40 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.046537e-03 2.251843e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 324 + CG_Lyso_39 O_Lyso_40 1 0.000000e+00 6.056703e-06 ; 0.367440 -6.056703e-06 0.000000e+00 1.528762e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 325 + CG_Lyso_39 N_Lyso_41 1 0.000000e+00 6.462167e-06 ; 0.369429 -6.462167e-06 0.000000e+00 7.422849e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 326 + CG_Lyso_39 CA_Lyso_41 1 0.000000e+00 5.866469e-05 ; 0.443981 -5.866469e-05 0.000000e+00 1.496320e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 327 + CG_Lyso_39 CB_Lyso_41 1 0.000000e+00 2.399740e-05 ; 0.412111 -2.399740e-05 0.000000e+00 7.123625e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 313 328 + CG_Lyso_39 C_Lyso_41 1 0.000000e+00 7.349880e-06 ; 0.373414 -7.349880e-06 0.000000e+00 1.662208e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 329 + CG_Lyso_39 O_Lyso_41 1 0.000000e+00 5.643393e-06 ; 0.365282 -5.643393e-06 0.000000e+00 2.459987e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 330 + CG_Lyso_39 N_Lyso_42 1 0.000000e+00 8.608660e-06 ; 0.378365 -8.608660e-06 0.000000e+00 3.518488e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 331 CG_Lyso_39 CA_Lyso_42 1 2.138306e-02 5.933760e-04 ; 0.550229 1.926414e-01 7.840206e-01 1.924990e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 332 CG_Lyso_39 CB_Lyso_42 1 9.567772e-03 1.088276e-04 ; 0.474229 2.102918e-01 9.389686e-01 1.641527e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 313 333 - CG_Lyso_39 C_Lyso_42 1 0.000000e+00 1.478806e-05 ; 0.395815 -1.478806e-05 6.034800e-04 1.001265e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 334 + CG_Lyso_39 O_Lyso_42 1 0.000000e+00 4.228508e-06 ; 0.356601 -4.228508e-06 0.000000e+00 1.621607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 335 CG_Lyso_39 N_Lyso_43 1 1.034187e-02 1.150966e-04 ; 0.472510 2.323143e-01 1.259138e-01 8.891250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 336 CG_Lyso_39 CA_Lyso_43 1 3.622803e-02 1.007746e-03 ; 0.550450 3.255955e-01 7.579180e-01 1.438315e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 337 CG_Lyso_39 CB_Lyso_43 1 1.955754e-02 2.848457e-04 ; 0.494177 3.357057e-01 9.206882e-01 1.397302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 338 @@ -25855,15 +28341,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_39 CD_Lyso_43 1 3.640241e-03 1.141475e-05 ; 0.382580 2.902242e-01 9.795682e-01 3.678230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 340 CG_Lyso_39 CE_Lyso_43 1 2.007534e-03 3.783570e-06 ; 0.351458 2.662957e-01 9.756953e-01 5.806155e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 341 CG_Lyso_39 NZ_Lyso_43 1 3.158513e-03 9.206439e-06 ; 0.377950 2.709030e-01 8.636221e-01 4.703220e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 313 342 - CG_Lyso_39 CA_Lyso_56 1 0.000000e+00 4.220575e-05 ; 0.431964 -4.220575e-05 1.700125e-04 2.680250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 437 + CG_Lyso_39 CB_Lyso_44 1 0.000000e+00 3.268997e-05 ; 0.422864 -3.268997e-05 0.000000e+00 1.725425e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 347 CD1_Lyso_39 C_Lyso_39 1 0.000000e+00 3.101428e-06 ; 0.347507 -3.101428e-06 9.993852e-01 9.528856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 316 CD1_Lyso_39 O_Lyso_39 1 3.060326e-04 2.645718e-07 ; 0.308647 8.849769e-02 9.653838e-01 1.758439e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 317 CD1_Lyso_39 N_Lyso_40 1 0.000000e+00 3.231256e-05 ; 0.422455 -3.231256e-05 6.149775e-01 3.040818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 314 318 CD1_Lyso_39 CA_Lyso_40 1 0.000000e+00 9.957924e-05 ; 0.463996 -9.957924e-05 4.221381e-01 2.517480e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 319 - CD1_Lyso_39 CB_Lyso_40 1 0.000000e+00 8.901208e-06 ; 0.379420 -8.901208e-06 8.250800e-04 3.651168e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 320 - CD1_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.407548e-06 ; 0.340250 -2.407548e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 321 - CD1_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.691847e-06 ; 0.343429 -2.691847e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 322 - CD1_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.814421e-06 ; 0.353551 -3.814421e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 323 + CD1_Lyso_39 CB_Lyso_40 1 0.000000e+00 6.311465e-06 ; 0.368704 -6.311465e-06 8.067500e-06 2.154153e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 320 + CD1_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.109728e-06 ; 0.336526 -2.109728e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 321 + CD1_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.453525e-06 ; 0.340787 -2.453525e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 322 + CD1_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.464671e-06 ; 0.350729 -3.464671e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 323 + CD1_Lyso_39 C_Lyso_40 1 0.000000e+00 3.297201e-06 ; 0.349284 -3.297201e-06 0.000000e+00 2.613545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 324 + CD1_Lyso_39 O_Lyso_40 1 0.000000e+00 2.262410e-06 ; 0.338491 -2.262410e-06 0.000000e+00 5.560183e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 325 + CD1_Lyso_39 N_Lyso_41 1 0.000000e+00 1.416764e-06 ; 0.325543 -1.416764e-06 0.000000e+00 1.239684e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 314 326 + CD1_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.601262e-05 ; 0.398448 -1.601262e-05 0.000000e+00 4.017196e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 327 + CD1_Lyso_39 CB_Lyso_41 1 0.000000e+00 8.902588e-06 ; 0.379425 -8.902588e-06 0.000000e+00 2.462168e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 314 328 + CD1_Lyso_39 C_Lyso_41 1 0.000000e+00 1.842614e-06 ; 0.332751 -1.842614e-06 0.000000e+00 5.826935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 329 + CD1_Lyso_39 O_Lyso_41 1 0.000000e+00 1.677045e-06 ; 0.330151 -1.677045e-06 0.000000e+00 1.145827e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 330 CD1_Lyso_39 CA_Lyso_42 1 1.264968e-02 1.826753e-04 ; 0.493477 2.189873e-01 7.536329e-01 1.114524e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 332 CD1_Lyso_39 CB_Lyso_42 1 3.569857e-03 1.371043e-05 ; 0.395731 2.323756e-01 9.416776e-01 1.076330e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 314 333 CD1_Lyso_39 C_Lyso_42 1 4.420412e-03 4.001424e-05 ; 0.456519 1.220818e-01 1.509606e-02 8.261875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 334 @@ -25874,15 +28367,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_39 CD_Lyso_43 1 4.983839e-03 2.216732e-05 ; 0.405532 2.801269e-01 8.853915e-01 4.037595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 340 CD1_Lyso_39 CE_Lyso_43 1 2.196682e-03 4.526679e-06 ; 0.356727 2.664984e-01 8.819198e-01 5.227682e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 341 CD1_Lyso_39 NZ_Lyso_43 1 1.793999e-03 3.025342e-06 ; 0.345005 2.659561e-01 7.581858e-01 4.541377e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 342 - CD1_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.427564e-05 ; 0.394654 -1.427564e-05 3.012325e-04 7.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 437 CD2_Lyso_39 C_Lyso_39 1 0.000000e+00 3.101428e-06 ; 0.347507 -3.101428e-06 9.993852e-01 9.528856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 316 CD2_Lyso_39 O_Lyso_39 1 3.060326e-04 2.645718e-07 ; 0.308647 8.849769e-02 9.653838e-01 1.758439e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 317 CD2_Lyso_39 N_Lyso_40 1 0.000000e+00 3.231256e-05 ; 0.422455 -3.231256e-05 6.149775e-01 3.040818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 315 318 CD2_Lyso_39 CA_Lyso_40 1 0.000000e+00 9.957924e-05 ; 0.463996 -9.957924e-05 4.221381e-01 2.517480e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 319 - CD2_Lyso_39 CB_Lyso_40 1 0.000000e+00 8.901208e-06 ; 0.379420 -8.901208e-06 8.250800e-04 3.651168e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 320 - CD2_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.407548e-06 ; 0.340250 -2.407548e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 321 - CD2_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.691847e-06 ; 0.343429 -2.691847e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 322 - CD2_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.814421e-06 ; 0.353551 -3.814421e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 323 + CD2_Lyso_39 CB_Lyso_40 1 0.000000e+00 6.311465e-06 ; 0.368704 -6.311465e-06 8.067500e-06 2.154153e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 320 + CD2_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.109728e-06 ; 0.336526 -2.109728e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 321 + CD2_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.453525e-06 ; 0.340787 -2.453525e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 322 + CD2_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.464671e-06 ; 0.350729 -3.464671e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 323 + CD2_Lyso_39 C_Lyso_40 1 0.000000e+00 3.297201e-06 ; 0.349284 -3.297201e-06 0.000000e+00 2.613545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 324 + CD2_Lyso_39 O_Lyso_40 1 0.000000e+00 2.262410e-06 ; 0.338491 -2.262410e-06 0.000000e+00 5.560183e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 325 + CD2_Lyso_39 N_Lyso_41 1 0.000000e+00 1.416764e-06 ; 0.325543 -1.416764e-06 0.000000e+00 1.239684e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 315 326 + CD2_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.601262e-05 ; 0.398448 -1.601262e-05 0.000000e+00 4.017196e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 327 + CD2_Lyso_39 CB_Lyso_41 1 0.000000e+00 8.902588e-06 ; 0.379425 -8.902588e-06 0.000000e+00 2.462168e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 315 328 + CD2_Lyso_39 C_Lyso_41 1 0.000000e+00 1.842614e-06 ; 0.332751 -1.842614e-06 0.000000e+00 5.826935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 329 + CD2_Lyso_39 O_Lyso_41 1 0.000000e+00 1.677045e-06 ; 0.330151 -1.677045e-06 0.000000e+00 1.145827e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 330 CD2_Lyso_39 CA_Lyso_42 1 1.264968e-02 1.826753e-04 ; 0.493477 2.189873e-01 7.536329e-01 1.114524e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 332 CD2_Lyso_39 CB_Lyso_42 1 3.569857e-03 1.371043e-05 ; 0.395731 2.323756e-01 9.416776e-01 1.076330e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 315 333 CD2_Lyso_39 C_Lyso_42 1 4.420412e-03 4.001424e-05 ; 0.456519 1.220818e-01 1.509606e-02 8.261875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 334 @@ -25893,7 +28392,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_39 CD_Lyso_43 1 4.983839e-03 2.216732e-05 ; 0.405532 2.801269e-01 8.853915e-01 4.037595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 340 CD2_Lyso_39 CE_Lyso_43 1 2.196682e-03 4.526679e-06 ; 0.356727 2.664984e-01 8.819198e-01 5.227682e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 341 CD2_Lyso_39 NZ_Lyso_43 1 1.793999e-03 3.025342e-06 ; 0.345005 2.659561e-01 7.581858e-01 4.541377e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 342 - CD2_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.427564e-05 ; 0.394654 -1.427564e-05 3.012325e-04 7.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 437 C_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.041600e-05 ; 0.384422 -1.041600e-05 8.659874e-01 9.400691e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 316 321 C_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.170133e-06 ; 0.356188 -4.170133e-06 6.300869e-01 4.134562e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 316 322 C_Lyso_39 ND2_Lyso_40 1 0.000000e+00 4.195270e-05 ; 0.431748 -4.195270e-05 6.899389e-02 4.971897e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 316 323 @@ -25902,6 +28400,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_39 CA_Lyso_41 1 0.000000e+00 3.986391e-06 ; 0.354853 -3.986391e-06 1.000000e+00 7.677374e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 316 327 C_Lyso_39 CB_Lyso_41 1 0.000000e+00 1.065823e-05 ; 0.385159 -1.065823e-05 3.649785e-01 1.694096e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 316 328 C_Lyso_39 C_Lyso_41 1 3.006730e-03 1.220737e-05 ; 0.399412 1.851427e-01 9.990342e-01 2.833659e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 316 329 + C_Lyso_39 O_Lyso_41 1 0.000000e+00 4.783108e-07 ; 0.297378 -4.783108e-07 0.000000e+00 2.392788e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 316 330 C_Lyso_39 N_Lyso_42 1 1.445496e-03 2.045045e-06 ; 0.335054 2.554294e-01 1.000000e+00 7.334727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 316 331 C_Lyso_39 CA_Lyso_42 1 3.671461e-03 1.402900e-05 ; 0.395395 2.402101e-01 9.999932e-01 9.830335e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 316 332 C_Lyso_39 CB_Lyso_42 1 2.722022e-03 7.469778e-06 ; 0.374170 2.479793e-01 1.000000e+00 8.465327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 316 333 @@ -25917,7 +28416,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_39 CB_Lyso_40 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999993e-01 9.999223e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 320 O_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.734300e-02 3.852749e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 321 O_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.147065e-05 ; 0.431332 -4.147065e-05 6.142639e-01 5.003282e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 317 322 - O_Lyso_39 ND2_Lyso_40 1 0.000000e+00 2.600944e-06 ; 0.342448 -2.600944e-06 7.201150e-04 2.015793e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 323 + O_Lyso_39 ND2_Lyso_40 1 0.000000e+00 2.513316e-06 ; 0.341471 -2.513316e-06 7.201150e-04 2.015793e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 323 O_Lyso_39 C_Lyso_40 1 0.000000e+00 4.507142e-07 ; 0.295909 -4.507142e-07 1.000000e+00 9.824783e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 324 O_Lyso_39 O_Lyso_40 1 0.000000e+00 2.611293e-06 ; 0.342561 -2.611293e-06 9.999984e-01 8.775855e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 317 325 O_Lyso_39 N_Lyso_41 1 0.000000e+00 1.759693e-06 ; 0.331477 -1.759693e-06 1.000000e+00 6.266253e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 317 326 @@ -25937,7 +28436,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_39 CD_Lyso_43 1 1.905127e-03 2.674102e-06 ; 0.334613 3.393203e-01 9.870052e-01 6.066750e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 340 O_Lyso_39 CE_Lyso_43 1 1.138677e-03 1.029985e-06 ; 0.310984 3.147100e-01 6.146839e-01 8.366075e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 341 O_Lyso_39 NZ_Lyso_43 1 3.059613e-04 1.600932e-07 ; 0.283869 1.461841e-01 2.400414e-02 7.271850e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 342 - O_Lyso_39 C_Lyso_43 1 0.000000e+00 9.493207e-07 ; 0.314860 -9.493207e-07 5.471925e-04 7.495750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 343 O_Lyso_39 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 344 O_Lyso_39 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 350 O_Lyso_39 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 356 @@ -26104,6 +28602,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_40 CA_Lyso_41 1 0.000000e+00 4.163160e-06 ; 0.356138 -4.163160e-06 9.999892e-01 9.999580e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 318 327 N_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.302788e-06 ; 0.357119 -4.302788e-06 2.670955e-01 1.836062e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 318 328 N_Lyso_40 C_Lyso_41 1 2.557170e-03 1.260154e-05 ; 0.412519 1.297285e-01 4.708694e-01 3.879387e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 318 329 + N_Lyso_40 O_Lyso_41 1 0.000000e+00 2.307781e-07 ; 0.279855 -2.307781e-07 0.000000e+00 1.838475e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 318 330 N_Lyso_40 N_Lyso_42 1 3.174142e-03 1.016264e-05 ; 0.383911 2.478484e-01 7.643054e-01 6.486412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 318 331 N_Lyso_40 CA_Lyso_42 1 1.110706e-02 1.150193e-04 ; 0.466869 2.681438e-01 7.269869e-01 4.175000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 318 332 N_Lyso_40 CB_Lyso_42 1 3.042415e-03 2.157404e-05 ; 0.438314 1.072619e-01 1.881671e-02 2.388685e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 318 333 @@ -26121,6 +28620,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_40 CA_Lyso_42 1 0.000000e+00 2.638727e-05 ; 0.415384 -2.638727e-05 1.000000e+00 4.417238e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 319 332 CA_Lyso_40 CB_Lyso_42 1 6.325538e-03 1.197984e-04 ; 0.516288 8.349950e-02 5.919482e-01 1.187082e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 319 333 CA_Lyso_40 C_Lyso_42 1 9.735662e-03 1.243309e-04 ; 0.483469 1.905864e-01 8.462060e-01 2.161480e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 319 334 + CA_Lyso_40 O_Lyso_42 1 0.000000e+00 2.499775e-06 ; 0.341317 -2.499775e-06 0.000000e+00 3.093798e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 319 335 CA_Lyso_40 N_Lyso_43 1 5.058973e-03 2.120953e-05 ; 0.401555 3.016710e-01 9.999776e-01 3.012550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 319 336 CA_Lyso_40 CA_Lyso_43 1 7.737550e-03 6.079863e-05 ; 0.445877 2.461802e-01 1.000000e+00 8.763530e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 319 337 CA_Lyso_40 CB_Lyso_43 1 3.088203e-03 9.272831e-06 ; 0.379826 2.571221e-01 9.999948e-01 7.099630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 319 338 @@ -26136,25 +28636,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.940543e-05 ; 0.419150 -2.940543e-05 1.000000e+00 9.999987e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 327 CB_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.811887e-05 ; 0.402573 -1.811887e-05 7.408413e-01 3.571446e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 320 328 CB_Lyso_40 C_Lyso_41 1 0.000000e+00 8.581247e-05 ; 0.458278 -8.581247e-05 3.550630e-02 5.393595e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 320 329 + CB_Lyso_40 O_Lyso_41 1 0.000000e+00 1.960257e-06 ; 0.334472 -1.960257e-06 0.000000e+00 2.270585e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 330 + CB_Lyso_40 N_Lyso_42 1 0.000000e+00 3.344660e-06 ; 0.349700 -3.344660e-06 0.000000e+00 1.232690e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 320 331 + CB_Lyso_40 CA_Lyso_42 1 0.000000e+00 2.765183e-05 ; 0.417007 -2.765183e-05 0.000000e+00 1.479377e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 332 + CB_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.020033e-05 ; 0.383752 -1.020033e-05 0.000000e+00 7.212130e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 320 333 + CB_Lyso_40 C_Lyso_42 1 0.000000e+00 3.502172e-06 ; 0.351044 -3.502172e-06 0.000000e+00 2.230643e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 320 334 + CB_Lyso_40 O_Lyso_42 1 0.000000e+00 2.740469e-06 ; 0.343942 -2.740469e-06 0.000000e+00 3.040051e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 335 + CB_Lyso_40 N_Lyso_43 1 0.000000e+00 4.082815e-06 ; 0.355560 -4.082815e-06 0.000000e+00 2.971717e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 320 336 CB_Lyso_40 CA_Lyso_43 1 1.119655e-02 2.558560e-04 ; 0.532703 1.224935e-01 1.291336e-01 1.222826e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 337 CB_Lyso_40 CB_Lyso_43 1 1.042762e-02 1.214719e-04 ; 0.476119 2.237869e-01 6.447796e-01 8.694218e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 338 CB_Lyso_40 CG_Lyso_43 1 7.851896e-03 1.142946e-04 ; 0.494131 1.348538e-01 1.245551e-01 9.298047e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 339 CB_Lyso_40 CD_Lyso_43 1 8.288437e-03 8.523719e-05 ; 0.466329 2.014912e-01 3.903145e-01 8.082733e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 340 CB_Lyso_40 CE_Lyso_43 1 3.529008e-03 2.078627e-05 ; 0.424966 1.497851e-01 1.532133e-01 8.581167e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 341 CB_Lyso_40 NZ_Lyso_43 1 2.503885e-03 1.457998e-05 ; 0.424154 1.075008e-01 5.071954e-02 6.409057e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 320 342 - CB_Lyso_40 CA_Lyso_44 1 0.000000e+00 4.911669e-05 ; 0.437457 -4.911669e-05 5.941000e-05 2.085665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 346 + CB_Lyso_40 O_Lyso_43 1 0.000000e+00 2.074552e-06 ; 0.336055 -2.074552e-06 0.000000e+00 1.744422e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 344 + CB_Lyso_40 CA_Lyso_44 1 0.000000e+00 3.361199e-05 ; 0.423846 -3.361199e-05 5.941000e-05 2.085665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 346 CB_Lyso_40 OG_Lyso_44 1 2.344103e-03 1.581018e-05 ; 0.434670 8.688732e-02 1.114834e-02 2.094572e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 320 348 CG_Lyso_40 O_Lyso_40 1 0.000000e+00 1.119571e-06 ; 0.319218 -1.119571e-06 7.192559e-01 7.183690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 325 CG_Lyso_40 N_Lyso_41 1 0.000000e+00 2.887706e-06 ; 0.345445 -2.887706e-06 7.367069e-01 7.965144e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 321 326 CG_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.109463e-05 ; 0.407707 -2.109463e-05 3.096079e-01 4.554997e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 327 CG_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.182866e-05 ; 0.388518 -1.182866e-05 2.673936e-02 4.467837e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 321 328 + CG_Lyso_40 C_Lyso_41 1 0.000000e+00 2.064441e-06 ; 0.335918 -2.064441e-06 0.000000e+00 1.341988e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 321 329 + CG_Lyso_40 O_Lyso_41 1 0.000000e+00 8.409956e-07 ; 0.311697 -8.409956e-07 0.000000e+00 1.032668e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 330 + CG_Lyso_40 N_Lyso_42 1 0.000000e+00 1.040236e-06 ; 0.317269 -1.040236e-06 0.000000e+00 3.602197e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 321 331 + CG_Lyso_40 CA_Lyso_42 1 0.000000e+00 9.230387e-06 ; 0.380570 -9.230387e-06 0.000000e+00 5.231476e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 332 + CG_Lyso_40 CB_Lyso_42 1 0.000000e+00 3.689622e-06 ; 0.352573 -3.689622e-06 0.000000e+00 3.644052e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 321 333 + CG_Lyso_40 C_Lyso_42 1 0.000000e+00 3.074681e-06 ; 0.347256 -3.074681e-06 0.000000e+00 4.777785e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 321 334 + CG_Lyso_40 O_Lyso_42 1 0.000000e+00 5.387202e-07 ; 0.300340 -5.387202e-07 0.000000e+00 1.116997e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 335 CG_Lyso_40 CA_Lyso_43 1 0.000000e+00 1.397537e-05 ; 0.393955 -1.397537e-05 2.034097e-03 3.231595e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 337 CG_Lyso_40 CB_Lyso_43 1 4.760825e-03 3.619963e-05 ; 0.443442 1.565310e-01 8.217683e-02 4.042262e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 338 CG_Lyso_40 CG_Lyso_43 1 2.559986e-03 2.320108e-05 ; 0.456610 7.061666e-02 1.539630e-02 3.956170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 339 CG_Lyso_40 CD_Lyso_43 1 4.988888e-03 2.884852e-05 ; 0.423662 2.156870e-01 2.641887e-01 4.163165e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 340 CG_Lyso_40 CE_Lyso_43 1 1.936717e-03 5.625214e-06 ; 0.377728 1.666990e-01 1.270586e-01 5.139310e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 341 CG_Lyso_40 NZ_Lyso_43 1 1.066130e-03 1.906224e-06 ; 0.348386 1.490687e-01 7.523493e-02 4.272252e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 321 342 - CG_Lyso_40 CA_Lyso_44 1 0.000000e+00 1.350431e-05 ; 0.392831 -1.350431e-05 1.148505e-03 8.843950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 346 CG_Lyso_40 CB_Lyso_44 1 4.988641e-03 4.544103e-05 ; 0.456995 1.369167e-01 2.277750e-02 1.634170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 347 CG_Lyso_40 OG_Lyso_44 1 1.866809e-03 4.962061e-06 ; 0.372186 1.755810e-01 4.797764e-02 1.635737e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 321 348 OD1_Lyso_40 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 322 @@ -26163,21 +28677,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_40 N_Lyso_41 1 0.000000e+00 5.802853e-07 ; 0.302206 -5.802853e-07 1.642906e-01 2.856653e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 326 OD1_Lyso_40 CA_Lyso_41 1 0.000000e+00 5.472480e-06 ; 0.364347 -5.472480e-06 1.465866e-01 2.413602e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 322 327 OD1_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.007166e-06 ; 0.355007 -4.007166e-06 3.549789e-02 3.188794e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 322 328 - OD1_Lyso_40 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 330 - OD1_Lyso_40 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 335 + OD1_Lyso_40 C_Lyso_41 1 0.000000e+00 7.069425e-07 ; 0.307219 -7.069425e-07 0.000000e+00 7.710508e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 329 + OD1_Lyso_40 O_Lyso_41 1 0.000000e+00 1.072575e-05 ; 0.385362 -1.072575e-05 0.000000e+00 1.829283e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 330 + OD1_Lyso_40 N_Lyso_42 1 0.000000e+00 7.250037e-07 ; 0.307866 -7.250037e-07 0.000000e+00 2.927810e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 331 + OD1_Lyso_40 CA_Lyso_42 1 0.000000e+00 4.556059e-06 ; 0.358825 -4.556059e-06 0.000000e+00 4.320169e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 322 332 + OD1_Lyso_40 CB_Lyso_42 1 0.000000e+00 4.381725e-06 ; 0.357660 -4.381725e-06 0.000000e+00 3.267999e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 322 333 + OD1_Lyso_40 C_Lyso_42 1 0.000000e+00 3.004117e-07 ; 0.286073 -3.004117e-07 0.000000e+00 5.775357e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 334 + OD1_Lyso_40 O_Lyso_42 1 0.000000e+00 8.934981e-06 ; 0.379540 -8.934981e-06 0.000000e+00 2.721362e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 335 OD1_Lyso_40 CB_Lyso_43 1 1.693939e-03 3.822717e-06 ; 0.362170 1.876565e-01 1.177849e-01 3.183097e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 338 OD1_Lyso_40 CG_Lyso_43 1 2.874957e-03 1.272646e-05 ; 0.405209 1.623661e-01 7.281478e-02 3.201332e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 339 OD1_Lyso_40 CD_Lyso_43 1 1.551020e-03 2.392329e-06 ; 0.339913 2.513933e-01 4.158411e-01 3.296405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 340 OD1_Lyso_40 CE_Lyso_43 1 5.473232e-04 3.518346e-07 ; 0.293776 2.128576e-01 2.345556e-01 3.903017e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 341 OD1_Lyso_40 NZ_Lyso_43 1 1.882035e-04 4.379796e-08 ; 0.248011 2.021815e-01 1.866310e-01 3.813807e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 322 342 - OD1_Lyso_40 C_Lyso_43 1 0.000000e+00 1.632829e-06 ; 0.329416 -1.632829e-06 2.452500e-06 3.329575e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 343 - OD1_Lyso_40 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 344 - OD1_Lyso_40 N_Lyso_44 1 0.000000e+00 8.098242e-07 ; 0.310718 -8.098242e-07 1.605500e-05 5.601500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 345 + OD1_Lyso_40 O_Lyso_43 1 0.000000e+00 3.261711e-06 ; 0.348969 -3.261711e-06 0.000000e+00 2.549767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 344 OD1_Lyso_40 CB_Lyso_44 1 2.076522e-03 7.834712e-06 ; 0.394561 1.375911e-01 2.034577e-02 1.336457e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 347 OD1_Lyso_40 OG_Lyso_44 1 6.269733e-04 5.545035e-07 ; 0.309820 1.772286e-01 4.362385e-02 1.434730e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 322 348 OD1_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 350 - OD1_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 356 - OD1_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 357 + OD1_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.438116e-06 ; 0.340608 -2.438116e-06 0.000000e+00 1.478825e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 322 356 + OD1_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.438116e-06 ; 0.340608 -2.438116e-06 0.000000e+00 1.478825e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 322 357 OD1_Lyso_40 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 359 OD1_Lyso_40 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 367 OD1_Lyso_40 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 372 @@ -26340,13 +28857,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_40 N_Lyso_41 1 0.000000e+00 1.920484e-06 ; 0.333901 -1.920484e-06 1.844597e-01 3.841474e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 326 ND2_Lyso_40 CA_Lyso_41 1 0.000000e+00 1.834916e-05 ; 0.402997 -1.834916e-05 1.538436e-01 2.891730e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 327 ND2_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.209774e-05 ; 0.389247 -1.209774e-05 1.390740e-02 3.662694e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 323 328 + ND2_Lyso_40 C_Lyso_41 1 0.000000e+00 2.442115e-06 ; 0.340654 -2.442115e-06 0.000000e+00 9.954322e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 323 329 + ND2_Lyso_40 O_Lyso_41 1 0.000000e+00 2.271889e-06 ; 0.338609 -2.271889e-06 0.000000e+00 8.947194e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 323 330 + ND2_Lyso_40 N_Lyso_42 1 0.000000e+00 1.380455e-06 ; 0.324839 -1.380455e-06 0.000000e+00 3.438639e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 331 + ND2_Lyso_40 CA_Lyso_42 1 0.000000e+00 1.233648e-05 ; 0.389881 -1.233648e-05 0.000000e+00 6.488268e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 332 + ND2_Lyso_40 CB_Lyso_42 1 0.000000e+00 7.959225e-06 ; 0.375900 -7.959225e-06 0.000000e+00 4.541496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 323 333 + ND2_Lyso_40 C_Lyso_42 1 0.000000e+00 1.484462e-06 ; 0.326812 -1.484462e-06 0.000000e+00 8.849010e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 323 334 + ND2_Lyso_40 O_Lyso_42 1 0.000000e+00 2.050482e-06 ; 0.335728 -2.050482e-06 0.000000e+00 1.371784e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 323 335 + ND2_Lyso_40 N_Lyso_43 1 0.000000e+00 1.531340e-06 ; 0.327659 -1.531340e-06 0.000000e+00 1.598322e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 336 ND2_Lyso_40 CA_Lyso_43 1 0.000000e+00 5.696765e-06 ; 0.365569 -5.696765e-06 1.774405e-03 6.644952e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 337 ND2_Lyso_40 CB_Lyso_43 1 1.579376e-03 7.286669e-06 ; 0.408013 8.558197e-02 2.907259e-02 5.601155e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 338 ND2_Lyso_40 CG_Lyso_43 1 0.000000e+00 5.572427e-05 ; 0.442083 -5.572427e-05 1.371062e-02 7.058450e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 339 ND2_Lyso_40 CD_Lyso_43 1 7.213002e-04 1.422685e-06 ; 0.354132 9.142464e-02 4.133369e-02 7.116575e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 340 ND2_Lyso_40 CE_Lyso_43 1 1.075323e-03 3.226062e-06 ; 0.379771 8.960772e-02 4.964716e-02 8.852077e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 341 ND2_Lyso_40 NZ_Lyso_43 1 7.882235e-04 1.546419e-06 ; 0.353818 1.004411e-01 4.582882e-02 6.633685e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 323 342 - ND2_Lyso_40 N_Lyso_44 1 0.000000e+00 1.852241e-06 ; 0.332896 -1.852241e-06 3.226500e-04 4.202600e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 345 ND2_Lyso_40 CA_Lyso_44 1 0.000000e+00 2.453544e-04 ; 0.500207 -2.453544e-04 6.676442e-03 2.391302e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 346 ND2_Lyso_40 CB_Lyso_44 1 3.793057e-03 2.839308e-05 ; 0.442287 1.266795e-01 4.871897e-02 4.256388e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 347 ND2_Lyso_40 OG_Lyso_44 1 9.148148e-04 1.327538e-06 ; 0.336475 1.576011e-01 6.268684e-02 3.020705e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 323 348 @@ -26355,13 +28879,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_40 CA_Lyso_42 1 0.000000e+00 5.351579e-06 ; 0.363669 -5.351579e-06 9.999811e-01 7.472582e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 332 C_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.147968e-05 ; 0.387550 -1.147968e-05 2.262663e-01 1.677526e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 324 333 C_Lyso_40 C_Lyso_42 1 3.320521e-03 1.545181e-05 ; 0.408597 1.783911e-01 9.801667e-01 3.165854e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 324 334 + C_Lyso_40 O_Lyso_42 1 0.000000e+00 5.058518e-07 ; 0.298769 -5.058518e-07 0.000000e+00 2.875258e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 324 335 C_Lyso_40 N_Lyso_43 1 1.834113e-03 2.990304e-06 ; 0.343069 2.812398e-01 1.000000e+00 4.463620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 324 336 C_Lyso_40 CA_Lyso_43 1 4.652229e-03 1.968882e-05 ; 0.402186 2.748163e-01 9.999998e-01 5.050892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 337 C_Lyso_40 CB_Lyso_43 1 3.490677e-03 1.010447e-05 ; 0.377515 3.014713e-01 9.995903e-01 3.022975e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 338 C_Lyso_40 CG_Lyso_43 1 8.858395e-03 7.378646e-05 ; 0.450233 2.658725e-01 7.145804e-01 4.287082e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 339 C_Lyso_40 CD_Lyso_43 1 8.618200e-03 7.550804e-05 ; 0.454042 2.459121e-01 2.311375e-01 2.036055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 340 C_Lyso_40 CE_Lyso_43 1 5.062367e-03 3.195030e-05 ; 0.429886 2.005268e-01 1.020458e-01 2.152775e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 341 - C_Lyso_40 NZ_Lyso_43 1 0.000000e+00 2.868869e-06 ; 0.345257 -2.868869e-06 1.257372e-03 2.491595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 324 342 + C_Lyso_40 NZ_Lyso_43 1 0.000000e+00 2.814784e-06 ; 0.344710 -2.814784e-06 1.257372e-03 2.491595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 324 342 C_Lyso_40 C_Lyso_43 1 7.714571e-03 4.575787e-05 ; 0.425460 3.251605e-01 7.515996e-01 3.245500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 324 343 C_Lyso_40 N_Lyso_44 1 3.158715e-03 7.338608e-06 ; 0.363929 3.398969e-01 9.980189e-01 7.969000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 324 345 C_Lyso_40 CA_Lyso_44 1 1.083627e-02 8.640841e-05 ; 0.446971 3.397377e-01 9.949651e-01 3.512450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 346 @@ -26373,7 +28898,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_40 O_Lyso_41 1 0.000000e+00 2.115825e-06 ; 0.336607 -2.115825e-06 1.000000e+00 8.649922e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 330 O_Lyso_40 N_Lyso_42 1 0.000000e+00 3.066273e-06 ; 0.347177 -3.066273e-06 9.990411e-01 5.980671e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 331 O_Lyso_40 CA_Lyso_42 1 0.000000e+00 6.422165e-06 ; 0.369238 -6.422165e-06 9.968453e-01 4.630539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 325 332 - O_Lyso_40 CB_Lyso_42 1 0.000000e+00 2.083871e-06 ; 0.336181 -2.083871e-06 2.157900e-04 1.703484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 325 333 + O_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.647395e-06 ; 0.329660 -1.647395e-06 2.157900e-04 1.703484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 325 333 O_Lyso_40 C_Lyso_42 1 1.735740e-03 3.904290e-06 ; 0.361973 1.929156e-01 8.797617e-01 2.148695e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 334 O_Lyso_40 O_Lyso_42 1 1.867906e-03 1.188001e-05 ; 0.430438 7.342316e-02 3.316158e-01 8.073092e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 335 O_Lyso_40 N_Lyso_43 1 5.883599e-04 3.288595e-07 ; 0.287008 2.631575e-01 9.984646e-01 6.311505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 336 @@ -26382,13 +28907,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_40 CG_Lyso_43 1 4.368356e-03 2.109900e-05 ; 0.411141 2.261071e-01 5.154293e-01 6.646580e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 339 O_Lyso_40 CD_Lyso_43 1 2.799513e-03 1.502483e-05 ; 0.418428 1.304054e-01 4.700349e-02 3.822397e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 340 O_Lyso_40 CE_Lyso_43 1 1.805206e-03 7.112464e-06 ; 0.397419 1.145443e-01 3.902822e-02 4.306605e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 341 + O_Lyso_40 NZ_Lyso_43 1 0.000000e+00 9.546665e-07 ; 0.315008 -9.546665e-07 0.000000e+00 3.972035e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 325 342 O_Lyso_40 C_Lyso_43 1 1.831315e-03 2.466833e-06 ; 0.332325 3.398806e-01 9.977060e-01 1.059085e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 343 O_Lyso_40 O_Lyso_43 1 6.155674e-03 4.063543e-05 ; 0.433117 2.331237e-01 5.332125e-01 6.007480e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 344 O_Lyso_40 N_Lyso_44 1 3.809690e-04 1.067186e-07 ; 0.255795 3.400000e-01 1.000000e+00 3.006150e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 345 O_Lyso_40 CA_Lyso_44 1 2.061601e-03 3.125152e-06 ; 0.338931 3.399995e-01 9.999896e-01 1.096692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 325 346 O_Lyso_40 CB_Lyso_44 1 1.067074e-03 8.372402e-07 ; 0.303698 3.400000e-01 1.000000e+00 1.394392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 347 O_Lyso_40 OG_Lyso_44 1 3.730828e-04 1.038191e-07 ; 0.255512 3.351761e-01 9.113539e-01 8.419925e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 325 348 - O_Lyso_40 C_Lyso_44 1 0.000000e+00 8.771573e-07 ; 0.312793 -8.771573e-07 9.684850e-04 5.004750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 349 O_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 325 350 O_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 325 356 O_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 325 357 @@ -26552,9 +29077,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_41 CA_Lyso_42 1 0.000000e+00 4.818399e-06 ; 0.360503 -4.818399e-06 9.999958e-01 9.999386e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 332 N_Lyso_41 CB_Lyso_42 1 0.000000e+00 4.599351e-06 ; 0.359108 -4.599351e-06 2.882800e-01 2.017979e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 326 333 N_Lyso_41 C_Lyso_42 1 2.354827e-03 1.184847e-05 ; 0.413953 1.170027e-01 3.472475e-01 3.654695e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 326 334 + N_Lyso_41 O_Lyso_42 1 0.000000e+00 2.243941e-07 ; 0.279201 -2.243941e-07 0.000000e+00 1.773290e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 326 335 N_Lyso_41 N_Lyso_43 1 3.442840e-03 1.127250e-05 ; 0.385346 2.628774e-01 6.778574e-01 4.308035e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 326 336 N_Lyso_41 CA_Lyso_43 1 1.263618e-02 1.318144e-04 ; 0.467439 3.028369e-01 6.601119e-01 1.944545e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 337 N_Lyso_41 CB_Lyso_43 1 6.183793e-03 4.802405e-05 ; 0.445007 1.990633e-01 6.640421e-02 5.237775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 338 + N_Lyso_41 CG_Lyso_43 1 0.000000e+00 3.705187e-06 ; 0.352696 -3.705187e-06 0.000000e+00 1.517490e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 339 + N_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.561050e-06 ; 0.328184 -1.561050e-06 0.000000e+00 1.818292e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 326 342 N_Lyso_41 N_Lyso_44 1 2.243580e-03 8.920801e-06 ; 0.398025 1.410650e-01 2.175231e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 326 345 N_Lyso_41 CA_Lyso_44 1 1.091905e-02 1.251850e-04 ; 0.474855 2.380988e-01 1.407391e-01 2.411125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 346 N_Lyso_41 CB_Lyso_44 1 7.858005e-03 5.130458e-05 ; 0.432322 3.008905e-01 4.711543e-01 9.522500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 347 @@ -26565,35 +29093,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_41 N_Lyso_43 1 0.000000e+00 5.772711e-06 ; 0.365972 -5.772711e-06 1.000000e+00 4.422325e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 336 CA_Lyso_41 CA_Lyso_43 1 0.000000e+00 2.886055e-05 ; 0.418497 -2.886055e-05 1.000000e+00 4.293803e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 337 CA_Lyso_41 CB_Lyso_43 1 7.524651e-03 1.473485e-04 ; 0.519170 9.606543e-02 8.573585e-01 1.350039e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 338 - CA_Lyso_41 CG_Lyso_43 1 0.000000e+00 4.603811e-05 ; 0.435104 -4.603811e-05 2.882000e-05 1.335781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 339 + CA_Lyso_41 CG_Lyso_43 1 0.000000e+00 2.701583e-05 ; 0.416199 -2.701583e-05 2.882000e-05 1.335781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 339 + CA_Lyso_41 CD_Lyso_43 1 0.000000e+00 2.019092e-05 ; 0.406222 -2.019092e-05 0.000000e+00 4.561665e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 340 + CA_Lyso_41 CE_Lyso_43 1 0.000000e+00 2.143753e-05 ; 0.408255 -2.143753e-05 0.000000e+00 4.440880e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 341 + CA_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.237288e-05 ; 0.389977 -1.237288e-05 0.000000e+00 2.876253e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 327 342 CA_Lyso_41 C_Lyso_43 1 7.985157e-03 1.023767e-04 ; 0.483786 1.557061e-01 8.270662e-01 4.133409e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 327 343 + CA_Lyso_41 O_Lyso_43 1 0.000000e+00 2.911385e-06 ; 0.345681 -2.911385e-06 0.000000e+00 4.421474e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 327 344 CA_Lyso_41 N_Lyso_44 1 4.253074e-03 1.828103e-05 ; 0.403227 2.473691e-01 9.997765e-01 8.563407e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 345 CA_Lyso_41 CA_Lyso_44 1 6.423017e-03 5.593601e-05 ; 0.453585 1.843855e-01 9.999871e-01 2.877995e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 346 CA_Lyso_41 CB_Lyso_44 1 2.912664e-03 1.118852e-05 ; 0.395743 1.895606e-01 9.999996e-01 2.605238e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 347 CA_Lyso_41 OG_Lyso_44 1 8.570297e-04 8.419210e-07 ; 0.315292 2.181024e-01 9.074914e-01 1.365108e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 327 348 CA_Lyso_41 C_Lyso_44 1 1.643592e-02 2.329270e-04 ; 0.491931 2.899401e-01 4.560719e-01 1.721915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 327 349 + CA_Lyso_41 O_Lyso_44 1 0.000000e+00 4.634281e-06 ; 0.359334 -4.634281e-06 0.000000e+00 3.072780e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 327 350 CA_Lyso_41 N_Lyso_45 1 1.198819e-02 1.083348e-04 ; 0.456390 3.316494e-01 8.515578e-01 7.048250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 351 CA_Lyso_41 CA_Lyso_45 1 3.664302e-02 1.008322e-03 ; 0.549458 3.329073e-01 8.724210e-01 1.281965e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 352 CA_Lyso_41 CB_Lyso_45 1 2.439840e-02 4.565700e-04 ; 0.515258 3.259533e-01 7.631544e-01 9.794175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 353 CA_Lyso_41 CG_Lyso_45 1 1.421303e-02 1.659312e-04 ; 0.476292 3.043586e-01 8.368450e-01 2.394025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 354 - CA_Lyso_41 OE1_Lyso_45 1 0.000000e+00 3.452665e-06 ; 0.350628 -3.452665e-06 1.208332e-03 1.148397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 327 356 - CA_Lyso_41 OE2_Lyso_45 1 0.000000e+00 3.452665e-06 ; 0.350628 -3.452665e-06 1.208332e-03 1.148397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 327 357 CB_Lyso_41 CA_Lyso_42 1 0.000000e+00 2.399875e-05 ; 0.412112 -2.399875e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 332 CB_Lyso_41 CB_Lyso_42 1 0.000000e+00 1.394219e-05 ; 0.393877 -1.394219e-05 5.786544e-01 2.683917e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 333 CB_Lyso_41 C_Lyso_42 1 0.000000e+00 4.371733e-06 ; 0.357592 -4.371733e-06 2.132057e-03 4.880088e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 334 + CB_Lyso_41 O_Lyso_42 1 0.000000e+00 1.484185e-06 ; 0.326806 -1.484185e-06 0.000000e+00 2.278986e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 335 + CB_Lyso_41 N_Lyso_43 1 0.000000e+00 2.589584e-06 ; 0.342323 -2.589584e-06 0.000000e+00 1.376762e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 328 336 + CB_Lyso_41 CA_Lyso_43 1 0.000000e+00 2.065731e-05 ; 0.406995 -2.065731e-05 0.000000e+00 1.438643e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 337 + CB_Lyso_41 CB_Lyso_43 1 0.000000e+00 9.714609e-06 ; 0.382195 -9.714609e-06 0.000000e+00 7.192094e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 338 + CB_Lyso_41 CG_Lyso_43 1 0.000000e+00 1.356816e-05 ; 0.392986 -1.356816e-05 0.000000e+00 7.482311e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 339 + CB_Lyso_41 CD_Lyso_43 1 0.000000e+00 9.607817e-06 ; 0.381843 -9.607817e-06 0.000000e+00 4.108104e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 340 + CB_Lyso_41 CE_Lyso_43 1 0.000000e+00 1.392804e-05 ; 0.393844 -1.392804e-05 0.000000e+00 4.454118e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 341 + CB_Lyso_41 NZ_Lyso_43 1 0.000000e+00 8.189871e-06 ; 0.376796 -8.189871e-06 0.000000e+00 2.815111e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 328 342 + CB_Lyso_41 C_Lyso_43 1 0.000000e+00 3.069674e-06 ; 0.347209 -3.069674e-06 0.000000e+00 3.472616e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 343 + CB_Lyso_41 O_Lyso_43 1 0.000000e+00 2.440484e-06 ; 0.340635 -2.440484e-06 0.000000e+00 4.512890e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 344 + CB_Lyso_41 N_Lyso_44 1 0.000000e+00 1.113292e-06 ; 0.319069 -1.113292e-06 0.000000e+00 8.537647e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 328 345 CB_Lyso_41 CA_Lyso_44 1 0.000000e+00 1.929628e-04 ; 0.490293 -1.929628e-04 1.422703e-02 3.058652e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 346 CB_Lyso_41 CB_Lyso_44 1 5.693824e-03 6.846620e-05 ; 0.478643 1.183782e-01 2.552096e-01 2.615854e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 347 CB_Lyso_41 OG_Lyso_44 1 2.341351e-03 9.233301e-06 ; 0.397480 1.484281e-01 2.671657e-01 1.535929e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 328 348 - CB_Lyso_41 CB_Lyso_45 1 0.000000e+00 1.463353e-05 ; 0.395469 -1.463353e-05 3.884850e-04 2.277062e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 353 + CB_Lyso_41 C_Lyso_44 1 0.000000e+00 5.234381e-06 ; 0.362999 -5.234381e-06 0.000000e+00 2.912070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 349 + CB_Lyso_41 O_Lyso_44 1 0.000000e+00 1.737658e-06 ; 0.331129 -1.737658e-06 0.000000e+00 3.981765e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 350 + CB_Lyso_41 CA_Lyso_45 1 0.000000e+00 2.508574e-05 ; 0.413637 -2.508574e-05 0.000000e+00 2.089110e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 352 + CB_Lyso_41 CB_Lyso_45 1 0.000000e+00 1.232559e-05 ; 0.389853 -1.232559e-05 3.884850e-04 2.277062e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 353 CB_Lyso_41 CG_Lyso_45 1 1.040518e-02 1.202232e-04 ; 0.475470 2.251392e-01 3.299098e-01 4.334245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 354 - CB_Lyso_41 CD_Lyso_45 1 0.000000e+00 6.513449e-06 ; 0.369673 -6.513449e-06 2.801675e-04 3.326395e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 355 - CB_Lyso_41 OE1_Lyso_45 1 0.000000e+00 1.353457e-06 ; 0.324305 -1.353457e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 356 - CB_Lyso_41 OE2_Lyso_45 1 0.000000e+00 1.353457e-06 ; 0.324305 -1.353457e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 357 + CB_Lyso_41 CD_Lyso_45 1 0.000000e+00 5.330475e-06 ; 0.363550 -5.330475e-06 2.801675e-04 3.326395e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 355 + CB_Lyso_41 OE1_Lyso_45 1 0.000000e+00 1.281465e-06 ; 0.322831 -1.281465e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 356 + CB_Lyso_41 OE2_Lyso_45 1 0.000000e+00 1.281465e-06 ; 0.322831 -1.281465e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 357 + CB_Lyso_41 CG_Lyso_46 1 0.000000e+00 2.479324e-05 ; 0.413232 -2.479324e-05 0.000000e+00 1.927302e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 363 + CB_Lyso_41 CD1_Lyso_46 1 0.000000e+00 8.852990e-06 ; 0.379249 -8.852990e-06 0.000000e+00 1.752772e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 364 + CB_Lyso_41 CD2_Lyso_46 1 0.000000e+00 8.852990e-06 ; 0.379249 -8.852990e-06 0.000000e+00 1.752772e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 365 C_Lyso_41 O_Lyso_42 1 0.000000e+00 5.578241e-06 ; 0.364929 -5.578241e-06 9.999975e-01 8.596648e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 329 335 C_Lyso_41 N_Lyso_43 1 0.000000e+00 1.435390e-06 ; 0.325897 -1.435390e-06 9.999951e-01 9.216771e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 329 336 C_Lyso_41 CA_Lyso_43 1 0.000000e+00 4.685984e-06 ; 0.359667 -4.685984e-06 1.000000e+00 7.415047e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 337 C_Lyso_41 CB_Lyso_43 1 0.000000e+00 1.244914e-05 ; 0.390177 -1.244914e-05 6.305106e-01 1.717484e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 338 + C_Lyso_41 CG_Lyso_43 1 0.000000e+00 5.551402e-06 ; 0.364782 -5.551402e-06 0.000000e+00 1.458933e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 339 + C_Lyso_41 CD_Lyso_43 1 0.000000e+00 3.396386e-06 ; 0.350148 -3.396386e-06 0.000000e+00 2.559175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 340 + C_Lyso_41 CE_Lyso_43 1 0.000000e+00 3.077565e-06 ; 0.347283 -3.077565e-06 0.000000e+00 1.790194e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 341 + C_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.428215e-06 ; 0.325761 -1.428215e-06 0.000000e+00 1.474010e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 329 342 C_Lyso_41 C_Lyso_43 1 2.705446e-03 1.195951e-05 ; 0.405116 1.530046e-01 9.750949e-01 5.133242e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 329 343 + C_Lyso_41 O_Lyso_43 1 0.000000e+00 5.456286e-07 ; 0.300659 -5.456286e-07 0.000000e+00 3.566802e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 329 344 C_Lyso_41 N_Lyso_44 1 1.506152e-03 2.332749e-06 ; 0.340147 2.431138e-01 9.993327e-01 9.289985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 329 345 C_Lyso_41 CA_Lyso_44 1 3.898608e-03 1.719893e-05 ; 0.404979 2.209316e-01 9.998515e-01 1.424349e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 346 C_Lyso_41 CB_Lyso_44 1 3.008656e-03 1.011229e-05 ; 0.387031 2.237874e-01 9.973954e-01 1.344875e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 347 @@ -26603,8 +29156,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_41 CA_Lyso_45 1 1.116611e-02 9.176785e-05 ; 0.449226 3.396670e-01 9.936128e-01 1.406425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 352 C_Lyso_41 CB_Lyso_45 1 6.313999e-03 2.934257e-05 ; 0.408506 3.396651e-01 9.935768e-01 4.385350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 353 C_Lyso_41 CG_Lyso_45 1 4.608488e-03 1.601550e-05 ; 0.389192 3.315252e-01 8.495257e-01 5.819700e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 354 - C_Lyso_41 OE1_Lyso_45 1 0.000000e+00 7.104960e-07 ; 0.307348 -7.104960e-07 9.642675e-04 2.376975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 329 356 - C_Lyso_41 OE2_Lyso_45 1 0.000000e+00 7.104960e-07 ; 0.307348 -7.104960e-07 9.642675e-04 2.376975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 329 357 O_Lyso_41 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 330 O_Lyso_41 CB_Lyso_42 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999754e-01 9.992489e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 330 333 O_Lyso_41 C_Lyso_42 1 0.000000e+00 4.348518e-07 ; 0.295027 -4.348518e-07 9.999836e-01 9.854847e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 334 @@ -26612,6 +29163,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 N_Lyso_43 1 0.000000e+00 2.004691e-06 ; 0.335097 -2.004691e-06 9.982454e-01 5.874981e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 336 O_Lyso_41 CA_Lyso_43 1 0.000000e+00 3.898647e-06 ; 0.354195 -3.898647e-06 9.927043e-01 4.429159e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 330 337 O_Lyso_41 CB_Lyso_43 1 0.000000e+00 4.010719e-05 ; 0.430132 -4.010719e-05 7.620885e-03 1.559052e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 338 + O_Lyso_41 CG_Lyso_43 1 0.000000e+00 3.634709e-06 ; 0.352132 -3.634709e-06 0.000000e+00 1.533867e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 339 + O_Lyso_41 CD_Lyso_43 1 0.000000e+00 2.599722e-06 ; 0.342434 -2.599722e-06 0.000000e+00 5.071925e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 340 + O_Lyso_41 CE_Lyso_43 1 0.000000e+00 1.958603e-06 ; 0.334448 -1.958603e-06 0.000000e+00 3.747222e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 341 + O_Lyso_41 NZ_Lyso_43 1 0.000000e+00 2.865535e-06 ; 0.345224 -2.865535e-06 0.000000e+00 2.606925e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 330 342 O_Lyso_41 C_Lyso_43 1 1.336394e-03 2.554054e-06 ; 0.352276 1.748152e-01 9.167298e-01 3.171871e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 343 O_Lyso_41 O_Lyso_43 1 2.121743e-03 1.285923e-05 ; 0.426993 8.752065e-02 5.151658e-01 9.561794e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 330 344 O_Lyso_41 N_Lyso_44 1 4.178877e-04 1.908840e-07 ; 0.277514 2.287124e-01 9.931376e-01 1.218054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 345 @@ -26627,9 +29182,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 CD_Lyso_45 1 2.611172e-03 7.475997e-06 ; 0.376824 2.280037e-01 1.158912e-01 4.104975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 355 O_Lyso_41 OE1_Lyso_45 1 2.744470e-03 8.329483e-06 ; 0.380505 2.260678e-01 1.459318e-01 1.883247e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 330 356 O_Lyso_41 OE2_Lyso_45 1 2.744470e-03 8.329483e-06 ; 0.380505 2.260678e-01 1.459318e-01 1.883247e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 330 357 - O_Lyso_41 C_Lyso_45 1 0.000000e+00 9.298602e-07 ; 0.314317 -9.298602e-07 6.382725e-04 2.005000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 358 O_Lyso_41 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 359 - O_Lyso_41 N_Lyso_46 1 0.000000e+00 7.916631e-07 ; 0.310131 -7.916631e-07 2.056500e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 360 O_Lyso_41 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 367 O_Lyso_41 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 372 O_Lyso_41 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 373 @@ -26788,8 +29341,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 1284 N_Lyso_42 CA_Lyso_43 1 0.000000e+00 4.999856e-06 ; 0.361615 -4.999856e-06 1.000000e+00 9.998689e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 331 337 N_Lyso_42 CB_Lyso_43 1 0.000000e+00 5.895371e-06 ; 0.366614 -5.895371e-06 5.903648e-01 2.439066e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 338 - N_Lyso_42 CG_Lyso_43 1 0.000000e+00 3.867063e-06 ; 0.353955 -3.867063e-06 3.088950e-04 1.352928e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 339 + N_Lyso_42 CG_Lyso_43 1 0.000000e+00 3.001765e-06 ; 0.346562 -3.001765e-06 3.088950e-04 1.352928e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 339 + N_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.360999e-06 ; 0.324455 -1.360999e-06 0.000000e+00 7.666542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 340 + N_Lyso_42 CE_Lyso_43 1 0.000000e+00 4.084116e-06 ; 0.355570 -4.084116e-06 0.000000e+00 2.978610e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 341 + N_Lyso_42 NZ_Lyso_43 1 0.000000e+00 1.741996e-06 ; 0.331198 -1.741996e-06 0.000000e+00 3.987737e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 331 342 N_Lyso_42 C_Lyso_43 1 1.928537e-03 9.764369e-06 ; 0.414384 9.522521e-02 3.483026e-01 5.573940e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 331 343 + N_Lyso_42 O_Lyso_43 1 0.000000e+00 2.532298e-07 ; 0.282028 -2.532298e-07 0.000000e+00 1.950946e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 331 344 N_Lyso_42 N_Lyso_44 1 2.947600e-03 9.727285e-06 ; 0.385852 2.232983e-01 6.560516e-01 8.929780e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 331 345 N_Lyso_42 CA_Lyso_44 1 1.023536e-02 1.097967e-04 ; 0.469621 2.385376e-01 5.036049e-01 5.112555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 331 346 N_Lyso_42 CB_Lyso_44 1 3.110290e-03 2.453188e-05 ; 0.446158 9.858502e-02 2.402813e-02 3.604522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 347 @@ -26800,7 +29357,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_42 CB_Lyso_43 1 0.000000e+00 5.265482e-05 ; 0.440001 -5.265482e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 338 CA_Lyso_42 CG_Lyso_43 1 0.000000e+00 7.815085e-05 ; 0.454720 -7.815085e-05 9.940449e-01 8.674077e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 339 CA_Lyso_42 CD_Lyso_43 1 0.000000e+00 2.398026e-05 ; 0.412086 -2.398026e-05 4.977730e-03 3.146094e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 340 - CA_Lyso_42 CE_Lyso_43 1 0.000000e+00 3.678450e-05 ; 0.427043 -3.678450e-05 8.052250e-05 8.484413e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 341 + CA_Lyso_42 CE_Lyso_43 1 0.000000e+00 2.275840e-05 ; 0.410294 -2.275840e-05 8.052250e-05 8.484413e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 341 + CA_Lyso_42 NZ_Lyso_43 1 0.000000e+00 8.732706e-06 ; 0.378817 -8.732706e-06 0.000000e+00 3.814641e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 332 342 CA_Lyso_42 C_Lyso_43 1 0.000000e+00 9.339535e-06 ; 0.380943 -9.339535e-06 9.999938e-01 9.999989e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 343 CA_Lyso_42 O_Lyso_43 1 0.000000e+00 4.737181e-05 ; 0.436141 -4.737181e-05 1.060394e-01 6.475246e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 344 CA_Lyso_42 N_Lyso_44 1 0.000000e+00 4.838009e-06 ; 0.360625 -4.838009e-06 9.999855e-01 5.096969e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 345 @@ -26808,33 +29366,61 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_42 CB_Lyso_44 1 5.884963e-03 1.224374e-04 ; 0.524439 7.071529e-02 5.737964e-01 1.471608e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 347 CA_Lyso_42 OG_Lyso_44 1 0.000000e+00 3.004514e-05 ; 0.419902 -3.004514e-05 2.950841e-02 5.340982e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 332 348 CA_Lyso_42 C_Lyso_44 1 9.001417e-03 1.219250e-04 ; 0.488237 1.661381e-01 7.124235e-01 2.912910e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 349 + CA_Lyso_42 O_Lyso_44 1 0.000000e+00 2.872041e-06 ; 0.345289 -2.872041e-06 0.000000e+00 4.285229e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 350 CA_Lyso_42 N_Lyso_45 1 4.976671e-03 2.303073e-05 ; 0.408220 2.688501e-01 1.000000e+00 5.665355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 351 CA_Lyso_42 CA_Lyso_45 1 7.900263e-03 7.050714e-05 ; 0.455441 2.213044e-01 9.999967e-01 1.414373e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 352 CA_Lyso_42 CB_Lyso_45 1 3.538401e-03 1.373639e-05 ; 0.396440 2.278670e-01 9.999958e-01 1.246580e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 353 CA_Lyso_42 CG_Lyso_45 1 5.886175e-03 3.911752e-05 ; 0.433600 2.214293e-01 9.769055e-01 1.378396e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 354 CA_Lyso_42 CD_Lyso_45 1 0.000000e+00 2.464164e-04 ; 0.500387 -2.464164e-04 6.633177e-03 5.492708e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 355 + CA_Lyso_42 OE1_Lyso_45 1 0.000000e+00 3.699684e-06 ; 0.352653 -3.699684e-06 0.000000e+00 2.778602e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 332 356 + CA_Lyso_42 OE2_Lyso_45 1 0.000000e+00 3.699684e-06 ; 0.352653 -3.699684e-06 0.000000e+00 2.778602e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 332 357 CA_Lyso_42 C_Lyso_45 1 1.678589e-02 2.411963e-04 ; 0.493065 2.920506e-01 4.231988e-01 1.534212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 358 + CA_Lyso_42 O_Lyso_45 1 0.000000e+00 4.534879e-06 ; 0.358685 -4.534879e-06 0.000000e+00 2.627432e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 359 CA_Lyso_42 N_Lyso_46 1 1.244970e-02 1.162376e-04 ; 0.458879 3.333583e-01 8.800252e-01 1.310700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 360 CA_Lyso_42 CA_Lyso_46 1 3.732252e-02 1.035230e-03 ; 0.550188 3.363915e-01 9.329181e-01 9.817475e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 361 CA_Lyso_42 CB_Lyso_46 1 2.477941e-02 4.580189e-04 ; 0.514200 3.351494e-01 9.108851e-01 7.710625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 362 - CA_Lyso_42 CG_Lyso_46 1 0.000000e+00 8.157924e-05 ; 0.456350 -8.157924e-05 8.668925e-04 4.290115e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 363 + CA_Lyso_42 CG_Lyso_46 1 0.000000e+00 7.648810e-05 ; 0.453906 -7.648810e-05 8.668925e-04 4.290115e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 363 + CA_Lyso_42 CD1_Lyso_46 1 0.000000e+00 2.609287e-05 ; 0.414996 -2.609287e-05 0.000000e+00 2.757477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 332 364 + CA_Lyso_42 CD2_Lyso_46 1 0.000000e+00 2.609287e-05 ; 0.414996 -2.609287e-05 0.000000e+00 2.757477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 332 365 CB_Lyso_42 CA_Lyso_43 1 0.000000e+00 2.524234e-05 ; 0.413851 -2.524234e-05 9.999948e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 337 CB_Lyso_42 CB_Lyso_43 1 0.000000e+00 1.836833e-05 ; 0.403032 -1.836833e-05 8.695402e-01 4.807552e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 338 CB_Lyso_42 CG_Lyso_43 1 3.483347e-03 4.024219e-05 ; 0.475460 7.537927e-02 7.409600e-01 1.737210e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 339 - CB_Lyso_42 CD_Lyso_43 1 0.000000e+00 9.566424e-06 ; 0.381706 -9.566424e-06 4.999350e-04 3.215547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 340 - CB_Lyso_42 C_Lyso_43 1 0.000000e+00 4.713318e-06 ; 0.359841 -4.713318e-06 1.350202e-03 4.915654e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 343 + CB_Lyso_42 CD_Lyso_43 1 0.000000e+00 7.702591e-06 ; 0.374875 -7.702591e-06 4.999350e-04 3.215547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 340 + CB_Lyso_42 CE_Lyso_43 1 0.000000e+00 6.055489e-06 ; 0.367434 -6.055489e-06 0.000000e+00 1.716243e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 341 + CB_Lyso_42 NZ_Lyso_43 1 0.000000e+00 5.178652e-06 ; 0.362675 -5.178652e-06 0.000000e+00 1.189622e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 333 342 + CB_Lyso_42 C_Lyso_43 1 0.000000e+00 4.666361e-06 ; 0.359541 -4.666361e-06 1.350202e-03 4.915654e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 343 + CB_Lyso_42 O_Lyso_43 1 0.000000e+00 1.401427e-06 ; 0.325248 -1.401427e-06 0.000000e+00 1.944134e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 344 + CB_Lyso_42 N_Lyso_44 1 0.000000e+00 2.481508e-06 ; 0.341109 -2.481508e-06 0.000000e+00 1.198515e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 333 345 + CB_Lyso_42 CA_Lyso_44 1 0.000000e+00 2.026553e-05 ; 0.406346 -2.026553e-05 0.000000e+00 1.389847e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 346 + CB_Lyso_42 CB_Lyso_44 1 0.000000e+00 1.028810e-05 ; 0.384027 -1.028810e-05 0.000000e+00 7.517273e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 347 + CB_Lyso_42 OG_Lyso_44 1 0.000000e+00 3.345311e-06 ; 0.349706 -3.345311e-06 0.000000e+00 3.924694e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 333 348 + CB_Lyso_42 C_Lyso_44 1 0.000000e+00 2.770425e-06 ; 0.344254 -2.770425e-06 0.000000e+00 2.661581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 349 + CB_Lyso_42 O_Lyso_44 1 0.000000e+00 2.812194e-06 ; 0.344683 -2.812194e-06 0.000000e+00 4.196707e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 350 + CB_Lyso_42 N_Lyso_45 1 0.000000e+00 3.241711e-06 ; 0.348790 -3.241711e-06 0.000000e+00 4.734950e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 333 351 CB_Lyso_42 CA_Lyso_45 1 0.000000e+00 1.807349e-04 ; 0.487626 -1.807349e-04 8.592022e-03 1.564605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 352 CB_Lyso_42 CB_Lyso_45 1 7.774948e-03 9.735210e-05 ; 0.481883 1.552350e-01 2.515595e-01 1.268662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 353 CB_Lyso_42 CG_Lyso_45 1 0.000000e+00 1.422925e-04 ; 0.478004 -1.422925e-04 3.002297e-02 1.396717e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 354 - CB_Lyso_42 CB_Lyso_46 1 0.000000e+00 1.695627e-05 ; 0.400354 -1.695627e-05 7.621000e-05 1.670777e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 362 + CB_Lyso_42 CD_Lyso_45 1 0.000000e+00 4.127382e-06 ; 0.355882 -4.127382e-06 0.000000e+00 7.789200e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 355 + CB_Lyso_42 OE1_Lyso_45 1 0.000000e+00 1.413534e-06 ; 0.325481 -1.413534e-06 0.000000e+00 4.132600e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 333 356 + CB_Lyso_42 OE2_Lyso_45 1 0.000000e+00 1.413534e-06 ; 0.325481 -1.413534e-06 0.000000e+00 4.132600e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 333 357 + CB_Lyso_42 C_Lyso_45 1 0.000000e+00 5.104784e-06 ; 0.362241 -5.104784e-06 0.000000e+00 2.433812e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 358 + CB_Lyso_42 O_Lyso_45 1 0.000000e+00 1.698435e-06 ; 0.330499 -1.698435e-06 0.000000e+00 3.357195e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 359 + CB_Lyso_42 CA_Lyso_46 1 0.000000e+00 2.466414e-05 ; 0.413053 -2.466414e-05 0.000000e+00 1.859932e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 361 + CB_Lyso_42 CB_Lyso_46 1 0.000000e+00 1.178046e-05 ; 0.388386 -1.178046e-05 7.621000e-05 1.670777e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 362 + CB_Lyso_42 CG_Lyso_46 1 0.000000e+00 1.116095e-05 ; 0.386641 -1.116095e-05 0.000000e+00 6.630240e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 363 + CB_Lyso_42 CD1_Lyso_46 1 0.000000e+00 1.011059e-05 ; 0.383470 -1.011059e-05 0.000000e+00 4.564987e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 333 364 + CB_Lyso_42 CD2_Lyso_46 1 0.000000e+00 1.011059e-05 ; 0.383470 -1.011059e-05 0.000000e+00 4.564987e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 333 365 C_Lyso_42 CG_Lyso_43 1 0.000000e+00 2.782051e-05 ; 0.417219 -2.782051e-05 1.000000e+00 9.996166e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 339 C_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.858457e-03 4.332568e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 340 + C_Lyso_42 CE_Lyso_43 1 0.000000e+00 4.854962e-06 ; 0.360730 -4.854962e-06 0.000000e+00 8.973934e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 341 + C_Lyso_42 NZ_Lyso_43 1 0.000000e+00 1.590874e-06 ; 0.328702 -1.590874e-06 0.000000e+00 2.080812e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 334 342 C_Lyso_42 O_Lyso_43 1 0.000000e+00 4.439600e-06 ; 0.358051 -4.439600e-06 1.000000e+00 8.873438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 334 344 C_Lyso_42 N_Lyso_44 1 0.000000e+00 1.489273e-06 ; 0.326900 -1.489273e-06 1.000000e+00 9.477374e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 334 345 C_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.515399e-06 ; 0.364584 -5.515399e-06 1.000000e+00 7.665442e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 334 346 C_Lyso_42 CB_Lyso_44 1 0.000000e+00 1.473671e-05 ; 0.395701 -1.473671e-05 3.279900e-01 1.872749e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 347 C_Lyso_42 OG_Lyso_44 1 0.000000e+00 7.854021e-07 ; 0.309926 -7.854021e-07 2.141162e-03 5.839172e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 334 348 C_Lyso_42 C_Lyso_44 1 3.343812e-03 1.643774e-05 ; 0.412351 1.700519e-01 9.695873e-01 3.676782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 334 349 + C_Lyso_42 O_Lyso_44 1 0.000000e+00 6.913946e-07 ; 0.306651 -6.913946e-07 0.000000e+00 3.567901e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 334 350 C_Lyso_42 N_Lyso_45 1 1.810216e-03 3.026862e-06 ; 0.344517 2.706501e-01 1.000000e+00 5.472487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 334 351 C_Lyso_42 CA_Lyso_45 1 4.576840e-03 2.029434e-05 ; 0.405323 2.580456e-01 1.000000e+00 6.974617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 334 352 C_Lyso_42 CB_Lyso_45 1 3.683605e-03 1.238426e-05 ; 0.387049 2.739153e-01 9.999810e-01 5.139127e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 353 @@ -26847,20 +29433,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 335 335 O_Lyso_42 CB_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999340e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 338 O_Lyso_42 CG_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.017950e-01 6.510952e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 339 + O_Lyso_42 CD_Lyso_43 1 0.000000e+00 3.154779e-06 ; 0.348001 -3.154779e-06 0.000000e+00 1.574719e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 340 + O_Lyso_42 CE_Lyso_43 1 0.000000e+00 1.696280e-06 ; 0.330464 -1.696280e-06 0.000000e+00 4.137174e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 341 + O_Lyso_42 NZ_Lyso_43 1 0.000000e+00 8.853465e-07 ; 0.313035 -8.853465e-07 0.000000e+00 1.146555e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 335 342 O_Lyso_42 C_Lyso_43 1 0.000000e+00 5.063777e-07 ; 0.298795 -5.063777e-07 1.000000e+00 9.809115e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 343 O_Lyso_42 O_Lyso_43 1 0.000000e+00 2.741688e-06 ; 0.343955 -2.741688e-06 1.000000e+00 8.626560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 344 O_Lyso_42 N_Lyso_44 1 0.000000e+00 3.172057e-06 ; 0.348160 -3.172057e-06 9.999781e-01 6.084340e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 345 O_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.869244e-06 ; 0.366479 -5.869244e-06 9.992554e-01 4.597211e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 346 - O_Lyso_42 CB_Lyso_44 1 0.000000e+00 2.351036e-06 ; 0.339577 -2.351036e-06 9.461525e-04 1.750194e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 347 - O_Lyso_42 OG_Lyso_44 1 0.000000e+00 7.030682e-07 ; 0.307079 -7.030682e-07 4.944925e-04 9.115138e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 335 348 + O_Lyso_42 CB_Lyso_44 1 0.000000e+00 2.221452e-06 ; 0.337976 -2.221452e-06 9.461525e-04 1.750194e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 347 + O_Lyso_42 OG_Lyso_44 1 0.000000e+00 6.436634e-07 ; 0.304828 -6.436634e-07 4.944925e-04 9.115138e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 335 348 O_Lyso_42 C_Lyso_44 1 1.911497e-03 4.587615e-06 ; 0.365905 1.991132e-01 8.923810e-01 1.934490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 349 O_Lyso_42 O_Lyso_44 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.363708e-01 7.938998e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 350 O_Lyso_42 N_Lyso_45 1 6.040509e-04 3.368760e-07 ; 0.286901 2.707802e-01 9.999419e-01 5.458482e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 351 O_Lyso_42 CA_Lyso_45 1 1.273539e-03 1.597528e-06 ; 0.328402 2.538142e-01 1.000000e+00 7.566265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 352 O_Lyso_42 CB_Lyso_45 1 1.116134e-03 1.177122e-06 ; 0.319044 2.645765e-01 9.999666e-01 6.150740e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 353 O_Lyso_42 CG_Lyso_45 1 3.721248e-03 1.599401e-05 ; 0.403223 2.164511e-01 5.302000e-01 8.233107e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 354 - O_Lyso_42 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 356 - O_Lyso_42 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 357 + O_Lyso_42 CD_Lyso_45 1 0.000000e+00 9.155010e-07 ; 0.313910 -9.155010e-07 0.000000e+00 2.903452e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 355 + O_Lyso_42 OE1_Lyso_45 1 0.000000e+00 2.927320e-06 ; 0.345838 -2.927320e-06 0.000000e+00 6.492990e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 335 356 + O_Lyso_42 OE2_Lyso_45 1 0.000000e+00 2.927320e-06 ; 0.345838 -2.927320e-06 0.000000e+00 6.492990e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 335 357 O_Lyso_42 C_Lyso_45 1 1.821438e-03 2.439474e-06 ; 0.332007 3.399952e-01 9.999084e-01 7.011775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 358 O_Lyso_42 O_Lyso_45 1 6.084853e-03 3.974986e-05 ; 0.432362 2.328652e-01 5.809220e-01 6.577630e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 359 O_Lyso_42 N_Lyso_46 1 3.988060e-04 1.169457e-07 ; 0.257753 3.400000e-01 1.000000e+00 9.361500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 360 @@ -26869,7 +29459,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 CG_Lyso_46 1 7.993450e-03 4.986379e-05 ; 0.429051 3.203489e-01 8.640013e-01 1.817052e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 363 O_Lyso_42 CD1_Lyso_46 1 3.360040e-03 1.656511e-05 ; 0.412548 1.703862e-01 3.824217e-02 1.263557e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 335 364 O_Lyso_42 CD2_Lyso_46 1 3.360040e-03 1.656511e-05 ; 0.412548 1.703862e-01 3.824217e-02 1.263557e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 335 365 - O_Lyso_42 C_Lyso_46 1 0.000000e+00 1.419948e-06 ; 0.325604 -1.419948e-06 1.321500e-05 3.034000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 366 O_Lyso_42 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 335 367 O_Lyso_42 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 372 O_Lyso_42 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 373 @@ -27028,20 +29617,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 1284 N_Lyso_43 CD_Lyso_43 1 0.000000e+00 3.003518e-05 ; 0.419890 -3.003518e-05 9.983906e-01 9.455695e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 340 N_Lyso_43 CE_Lyso_43 1 0.000000e+00 1.258274e-05 ; 0.390524 -1.258274e-05 1.303650e-01 2.833442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 341 - N_Lyso_43 NZ_Lyso_43 1 0.000000e+00 1.921524e-06 ; 0.333916 -1.921524e-06 2.800000e-05 4.039529e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 336 342 + N_Lyso_43 NZ_Lyso_43 1 0.000000e+00 1.013528e-06 ; 0.316582 -1.013528e-06 2.800000e-05 4.039529e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 336 342 N_Lyso_43 CA_Lyso_44 1 0.000000e+00 5.291121e-06 ; 0.363325 -5.291121e-06 9.999981e-01 9.999597e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 346 N_Lyso_43 CB_Lyso_44 1 0.000000e+00 6.354276e-06 ; 0.368911 -6.354276e-06 3.302535e-01 2.347406e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 347 - N_Lyso_43 OG_Lyso_44 1 0.000000e+00 4.901191e-07 ; 0.297983 -4.901191e-07 4.142700e-04 3.072552e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 336 348 + N_Lyso_43 OG_Lyso_44 1 0.000000e+00 3.638469e-07 ; 0.290676 -3.638469e-07 4.142700e-04 3.072552e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 336 348 N_Lyso_43 C_Lyso_44 1 1.545312e-03 7.920437e-06 ; 0.415230 7.537434e-02 2.332328e-01 5.468754e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 336 349 + N_Lyso_43 O_Lyso_44 1 0.000000e+00 2.640994e-07 ; 0.283018 -2.640994e-07 0.000000e+00 2.773469e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 336 350 N_Lyso_43 N_Lyso_45 1 3.018410e-03 9.954344e-06 ; 0.385809 2.288147e-01 6.596286e-01 8.074235e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 336 351 N_Lyso_43 CA_Lyso_45 1 1.090563e-02 1.159944e-04 ; 0.468955 2.563331e-01 5.976626e-01 4.308115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 352 N_Lyso_43 CB_Lyso_45 1 4.226366e-03 3.351486e-05 ; 0.446559 1.332407e-01 2.149224e-02 1.654982e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 353 + N_Lyso_43 CG_Lyso_45 1 0.000000e+00 4.152385e-06 ; 0.356061 -4.152385e-06 0.000000e+00 3.363417e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 354 N_Lyso_43 N_Lyso_46 1 2.306622e-03 9.147720e-06 ; 0.397853 1.454052e-01 2.364704e-02 1.864250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 336 360 N_Lyso_43 CA_Lyso_46 1 1.189571e-02 1.360050e-04 ; 0.474636 2.601153e-01 2.149839e-01 9.706250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 361 N_Lyso_43 CB_Lyso_46 1 8.142590e-03 5.050247e-05 ; 0.428639 3.282105e-01 7.970320e-01 2.419150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 362 - N_Lyso_43 CG_Lyso_46 1 0.000000e+00 8.125929e-06 ; 0.376550 -8.125929e-06 8.953125e-04 4.857900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 363 - N_Lyso_43 CD1_Lyso_46 1 0.000000e+00 3.485811e-06 ; 0.350907 -3.485811e-06 2.449525e-04 4.103650e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 336 364 - N_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.485811e-06 ; 0.350907 -3.485811e-06 2.449525e-04 4.103650e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 336 365 CA_Lyso_43 CE_Lyso_43 1 0.000000e+00 7.895858e-05 ; 0.455110 -7.895858e-05 1.000000e+00 9.999996e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 341 CA_Lyso_43 NZ_Lyso_43 1 0.000000e+00 7.310878e-05 ; 0.452200 -7.310878e-05 2.268682e-02 6.239813e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 337 342 CA_Lyso_43 CB_Lyso_44 1 0.000000e+00 5.161687e-05 ; 0.439271 -5.161687e-05 9.999850e-01 9.999970e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 347 @@ -27051,8 +29639,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_43 N_Lyso_45 1 0.000000e+00 4.913519e-06 ; 0.361090 -4.913519e-06 9.999875e-01 4.267609e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 351 CA_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.632202e-05 ; 0.415298 -2.632202e-05 9.999787e-01 4.194855e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 352 CA_Lyso_43 CB_Lyso_45 1 7.763728e-03 1.627260e-04 ; 0.525087 9.260272e-02 7.496844e-01 1.261828e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 353 - CA_Lyso_43 CG_Lyso_45 1 0.000000e+00 3.477292e-05 ; 0.425047 -3.477292e-05 3.016175e-04 1.371732e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 354 + CA_Lyso_43 CG_Lyso_45 1 0.000000e+00 2.716850e-05 ; 0.416395 -2.716850e-05 3.016175e-04 1.371732e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 354 + CA_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.670753e-06 ; 0.365429 -5.670753e-06 0.000000e+00 1.360906e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 355 + CA_Lyso_43 OE1_Lyso_45 1 0.000000e+00 3.943165e-06 ; 0.354531 -3.943165e-06 0.000000e+00 4.462617e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 356 + CA_Lyso_43 OE2_Lyso_45 1 0.000000e+00 3.943165e-06 ; 0.354531 -3.943165e-06 0.000000e+00 4.462617e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 357 CA_Lyso_43 C_Lyso_45 1 9.624026e-03 1.254850e-04 ; 0.485146 1.845279e-01 8.443189e-01 2.423329e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 358 + CA_Lyso_43 O_Lyso_45 1 0.000000e+00 2.523844e-06 ; 0.341590 -2.523844e-06 0.000000e+00 3.189786e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 359 CA_Lyso_43 N_Lyso_46 1 5.198135e-03 2.195038e-05 ; 0.402037 3.077464e-01 1.000000e+00 2.680228e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 360 CA_Lyso_43 CA_Lyso_46 1 8.139817e-03 6.634831e-05 ; 0.448610 2.496545e-01 9.999903e-01 8.196722e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 361 CA_Lyso_43 CB_Lyso_46 1 3.336675e-03 1.087952e-05 ; 0.385078 2.558341e-01 9.999924e-01 7.277775e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 362 @@ -27068,12 +29660,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_43 OD2_Lyso_47 1 6.461798e-03 4.076230e-05 ; 0.429851 2.560873e-01 1.989501e-01 4.429175e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 373 CA_Lyso_43 CB_Lyso_54 1 2.731955e-02 9.074965e-04 ; 0.566972 2.056089e-01 7.531780e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 423 CA_Lyso_43 OG1_Lyso_54 1 8.972885e-03 7.790837e-05 ; 0.453359 2.583569e-01 2.078312e-01 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 337 424 - CA_Lyso_43 N_Lyso_55 1 0.000000e+00 1.269671e-05 ; 0.390818 -1.269671e-05 1.727750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 428 CA_Lyso_43 CA_Lyso_55 1 3.130368e-02 8.353103e-04 ; 0.546649 2.932804e-01 4.069731e-01 6.750000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 429 - CA_Lyso_43 CB_Lyso_55 1 0.000000e+00 4.340219e-05 ; 0.432971 -4.340219e-05 1.329300e-04 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 430 - CA_Lyso_43 OD1_Lyso_55 1 0.000000e+00 5.023825e-06 ; 0.361759 -5.023825e-06 3.658000e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 432 CA_Lyso_43 C_Lyso_55 1 8.957882e-03 1.103743e-04 ; 0.480593 1.817534e-01 4.759244e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 434 - CA_Lyso_43 O_Lyso_55 1 0.000000e+00 4.825444e-06 ; 0.360547 -4.825444e-06 4.999825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 435 CA_Lyso_43 N_Lyso_56 1 1.066805e-02 9.562285e-05 ; 0.455770 2.975418e-01 4.417518e-01 1.310500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 436 CA_Lyso_43 CA_Lyso_56 1 1.836534e-02 2.517683e-04 ; 0.489216 3.349169e-01 9.068188e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 437 CB_Lyso_43 NZ_Lyso_43 1 0.000000e+00 2.208077e-05 ; 0.409262 -2.208077e-05 9.997128e-01 9.988814e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 338 342 @@ -27081,34 +29669,51 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.849146e-05 ; 0.403256 -1.849146e-05 9.668694e-01 4.868230e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 347 CB_Lyso_43 OG_Lyso_44 1 0.000000e+00 8.669265e-06 ; 0.378587 -8.669265e-06 6.238261e-02 5.143776e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 338 348 CB_Lyso_43 C_Lyso_44 1 0.000000e+00 1.034869e-04 ; 0.465487 -1.034869e-04 1.990105e-02 5.736707e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 349 + CB_Lyso_43 O_Lyso_44 1 0.000000e+00 1.991536e-06 ; 0.334913 -1.991536e-06 0.000000e+00 2.734211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 350 + CB_Lyso_43 N_Lyso_45 1 0.000000e+00 3.198699e-06 ; 0.348402 -3.198699e-06 0.000000e+00 1.033657e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 351 + CB_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.651922e-05 ; 0.415556 -2.651922e-05 0.000000e+00 1.283100e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 352 + CB_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.182531e-05 ; 0.388509 -1.182531e-05 0.000000e+00 6.734428e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 353 + CB_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.548483e-05 ; 0.397337 -1.548483e-05 0.000000e+00 7.925808e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 354 + CB_Lyso_43 CD_Lyso_45 1 0.000000e+00 4.035488e-06 ; 0.355215 -4.035488e-06 0.000000e+00 2.071493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 355 + CB_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.501733e-06 ; 0.327127 -1.501733e-06 0.000000e+00 1.011890e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 356 + CB_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.501733e-06 ; 0.327127 -1.501733e-06 0.000000e+00 1.011890e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 357 + CB_Lyso_43 C_Lyso_45 1 0.000000e+00 3.408254e-06 ; 0.350250 -3.408254e-06 0.000000e+00 2.188624e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 358 + CB_Lyso_43 O_Lyso_45 1 0.000000e+00 2.697012e-06 ; 0.343484 -2.697012e-06 0.000000e+00 3.158361e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 359 + CB_Lyso_43 N_Lyso_46 1 0.000000e+00 3.894048e-06 ; 0.354160 -3.894048e-06 0.000000e+00 2.123750e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 360 CB_Lyso_43 CA_Lyso_46 1 8.664403e-03 2.063619e-04 ; 0.536391 9.094687e-02 6.073224e-02 1.055307e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 361 CB_Lyso_43 CB_Lyso_46 1 1.246792e-02 1.680579e-04 ; 0.487840 2.312431e-01 6.187430e-01 7.227995e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 362 CB_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.785529e-04 ; 0.487133 -1.785529e-04 4.145491e-02 1.503235e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 363 - CB_Lyso_43 CD1_Lyso_46 1 0.000000e+00 9.556735e-05 ; 0.462408 -9.556735e-05 2.109884e-02 1.094846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 364 - CB_Lyso_43 CD2_Lyso_46 1 0.000000e+00 9.556735e-05 ; 0.462408 -9.556735e-05 2.109884e-02 1.094846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 365 + CB_Lyso_43 CD1_Lyso_46 1 0.000000e+00 9.706101e-06 ; 0.382167 -9.706101e-06 0.000000e+00 7.628617e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 364 + CB_Lyso_43 CD2_Lyso_46 1 0.000000e+00 9.706101e-06 ; 0.382167 -9.706101e-06 0.000000e+00 7.628617e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 365 CB_Lyso_43 CG_Lyso_47 1 9.608167e-03 8.757307e-05 ; 0.457041 2.635424e-01 2.296391e-01 1.265680e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 371 CB_Lyso_43 OD1_Lyso_47 1 3.328154e-03 1.427020e-05 ; 0.403061 1.940515e-01 6.029927e-02 8.607575e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 372 CB_Lyso_43 OD2_Lyso_47 1 3.328154e-03 1.427020e-05 ; 0.403061 1.940515e-01 6.029927e-02 8.607575e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 373 - CB_Lyso_43 CB_Lyso_54 1 0.000000e+00 3.442151e-05 ; 0.424687 -3.442151e-05 8.427800e-04 1.644000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 423 CB_Lyso_43 OG1_Lyso_54 1 2.626388e-03 1.751463e-05 ; 0.433851 9.845931e-02 9.581890e-03 4.707500e-06 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 338 424 - CB_Lyso_43 N_Lyso_55 1 0.000000e+00 4.011449e-06 ; 0.355038 -4.011449e-06 7.932550e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 428 CB_Lyso_43 CA_Lyso_55 1 1.756288e-02 2.392770e-04 ; 0.488710 3.222777e-01 7.110424e-01 5.001000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 429 - CB_Lyso_43 CG_Lyso_55 1 0.000000e+00 6.928423e-06 ; 0.371580 -6.928423e-06 7.797550e-04 6.475000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 431 - CB_Lyso_43 OD1_Lyso_55 1 0.000000e+00 2.122594e-06 ; 0.336697 -2.122594e-06 1.018320e-03 2.850000e-07 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 432 - CB_Lyso_43 ND2_Lyso_55 1 0.000000e+00 6.609586e-06 ; 0.370125 -6.609586e-06 1.080455e-03 2.499500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 338 433 CB_Lyso_43 C_Lyso_55 1 7.850929e-03 5.875068e-05 ; 0.442264 2.622824e-01 2.241384e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 434 CB_Lyso_43 N_Lyso_56 1 6.743057e-03 3.777487e-05 ; 0.421429 3.009197e-01 4.714193e-01 2.170750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 436 CB_Lyso_43 CA_Lyso_56 1 1.342781e-02 1.389643e-04 ; 0.466820 3.243748e-01 7.403224e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 437 CG_Lyso_43 O_Lyso_43 1 0.000000e+00 2.243099e-05 ; 0.409799 -2.243099e-05 9.959088e-01 9.678150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 344 CG_Lyso_43 N_Lyso_44 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.993699e-01 9.869022e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 339 345 CG_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.543066e-04 ; 0.515761 -3.543066e-04 5.682602e-01 7.851078e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 346 - CG_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.992281e-05 ; 0.405769 -1.992281e-05 8.636500e-05 1.493961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 347 - CG_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.215931e-05 ; 0.389412 -1.215931e-05 1.121505e-03 6.312142e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 361 + CG_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.328135e-05 ; 0.392287 -1.328135e-05 8.636500e-05 1.493961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 347 + CG_Lyso_43 OG_Lyso_44 1 0.000000e+00 2.458228e-06 ; 0.340841 -2.458228e-06 0.000000e+00 3.201754e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 339 348 + CG_Lyso_43 C_Lyso_44 1 0.000000e+00 6.260821e-06 ; 0.368456 -6.260821e-06 0.000000e+00 2.444039e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 349 + CG_Lyso_43 O_Lyso_44 1 0.000000e+00 3.449117e-06 ; 0.350598 -3.449117e-06 0.000000e+00 1.838064e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 350 + CG_Lyso_43 N_Lyso_45 1 0.000000e+00 3.001296e-06 ; 0.346558 -3.001296e-06 0.000000e+00 4.318329e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 339 351 + CG_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.570294e-05 ; 0.414475 -2.570294e-05 0.000000e+00 9.317733e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 352 + CG_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.322436e-05 ; 0.392146 -1.322436e-05 0.000000e+00 4.949790e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 353 + CG_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.455029e-05 ; 0.395281 -1.455029e-05 0.000000e+00 5.858643e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 354 + CG_Lyso_43 CD_Lyso_45 1 0.000000e+00 3.459893e-06 ; 0.350689 -3.459893e-06 0.000000e+00 1.742017e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 355 + CG_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.472571e-06 ; 0.326593 -1.472571e-06 0.000000e+00 9.325585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 339 356 + CG_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.472571e-06 ; 0.326593 -1.472571e-06 0.000000e+00 9.325585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 339 357 + CG_Lyso_43 C_Lyso_45 1 0.000000e+00 2.944826e-06 ; 0.346010 -2.944826e-06 0.000000e+00 1.117371e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 358 + CG_Lyso_43 O_Lyso_45 1 0.000000e+00 3.344986e-06 ; 0.349703 -3.344986e-06 0.000000e+00 1.840450e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 359 + CG_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.094081e-05 ; 0.386000 -1.094081e-05 1.121505e-03 6.312142e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 361 CG_Lyso_43 CB_Lyso_46 1 1.088817e-02 1.569003e-04 ; 0.493300 1.888974e-01 1.568562e-01 4.138958e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 362 CG_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.083525e-04 ; 0.467272 -1.083525e-04 3.961892e-02 1.153297e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 363 CG_Lyso_43 CD1_Lyso_46 1 5.855948e-03 6.610568e-05 ; 0.473631 1.296867e-01 1.124252e-01 9.269902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 339 364 CG_Lyso_43 CD2_Lyso_46 1 5.855948e-03 6.610568e-05 ; 0.473631 1.296867e-01 1.124252e-01 9.269902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 339 365 - CG_Lyso_43 CA_Lyso_47 1 0.000000e+00 4.244297e-05 ; 0.432166 -4.244297e-05 1.619175e-04 7.114950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 369 CG_Lyso_43 CG_Lyso_47 1 1.284821e-03 5.808035e-06 ; 0.406628 7.105525e-02 5.655047e-03 1.433377e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 371 CG_Lyso_43 CB_Lyso_54 1 6.238728e-03 1.131334e-04 ; 0.512565 8.600848e-02 7.540497e-03 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 423 CG_Lyso_43 OG1_Lyso_54 1 1.977529e-03 7.738536e-06 ; 0.396968 1.263360e-01 1.638385e-02 2.066750e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 339 424 @@ -27124,16 +29729,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_43 C_Lyso_56 1 6.097180e-03 6.049607e-05 ; 0.463553 1.536282e-01 2.770103e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 438 CD_Lyso_43 C_Lyso_43 1 0.000000e+00 6.703587e-05 ; 0.448944 -6.703587e-05 9.952340e-01 9.942851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 343 CD_Lyso_43 O_Lyso_43 1 0.000000e+00 2.751952e-06 ; 0.344062 -2.751952e-06 2.882722e-03 2.820316e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 344 - CD_Lyso_43 N_Lyso_44 1 0.000000e+00 5.349304e-06 ; 0.363657 -5.349304e-06 9.261900e-04 3.047224e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 345 - CD_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.401028e-05 ; 0.424262 -3.401028e-05 5.196500e-04 2.544895e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 346 - CD_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.528139e-05 ; 0.396899 -1.528139e-05 9.966600e-04 1.176973e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 364 - CD_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.528139e-05 ; 0.396899 -1.528139e-05 9.966600e-04 1.176973e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 365 - CD_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.971977e-06 ; 0.375950 -7.971977e-06 6.800925e-04 3.692925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 371 - CD_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.074858e-06 ; 0.336059 -2.074858e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 372 - CD_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.074858e-06 ; 0.336059 -2.074858e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 373 - CD_Lyso_43 CA_Lyso_54 1 0.000000e+00 3.465341e-05 ; 0.424925 -3.465341e-05 8.035300e-04 7.917500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 422 - CD_Lyso_43 CB_Lyso_54 1 0.000000e+00 3.291581e-05 ; 0.423107 -3.291581e-05 1.148662e-03 1.146375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 423 - CD_Lyso_43 C_Lyso_54 1 0.000000e+00 8.977728e-06 ; 0.379691 -8.977728e-06 9.389750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 426 + CD_Lyso_43 N_Lyso_44 1 0.000000e+00 5.100991e-06 ; 0.362219 -5.100991e-06 9.261900e-04 3.047224e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 345 + CD_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.905110e-05 ; 0.418726 -2.905110e-05 5.196500e-04 2.544895e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 346 + CD_Lyso_43 CB_Lyso_44 1 0.000000e+00 9.108857e-06 ; 0.380150 -9.108857e-06 0.000000e+00 2.468153e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 347 + CD_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.291087e-06 ; 0.323033 -1.291087e-06 0.000000e+00 9.867610e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 340 348 + CD_Lyso_43 C_Lyso_44 1 0.000000e+00 3.738356e-06 ; 0.352958 -3.738356e-06 0.000000e+00 3.634486e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 349 + CD_Lyso_43 O_Lyso_44 1 0.000000e+00 1.729501e-06 ; 0.330999 -1.729501e-06 0.000000e+00 6.040555e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 350 + CD_Lyso_43 N_Lyso_45 1 0.000000e+00 1.306539e-06 ; 0.323353 -1.306539e-06 0.000000e+00 7.430592e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 351 + CD_Lyso_43 CA_Lyso_45 1 0.000000e+00 1.910322e-05 ; 0.404351 -1.910322e-05 0.000000e+00 3.481508e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 352 + CD_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.126901e-05 ; 0.386952 -1.126901e-05 0.000000e+00 3.020136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 353 + CD_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.197053e-05 ; 0.388904 -1.197053e-05 0.000000e+00 4.034044e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 354 + CD_Lyso_43 CD_Lyso_45 1 0.000000e+00 4.060352e-06 ; 0.355397 -4.060352e-06 0.000000e+00 1.984436e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 355 + CD_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.953044e-06 ; 0.334369 -1.953044e-06 0.000000e+00 1.272622e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 356 + CD_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.953044e-06 ; 0.334369 -1.953044e-06 0.000000e+00 1.272622e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 357 + CD_Lyso_43 C_Lyso_45 1 0.000000e+00 2.029445e-06 ; 0.335440 -2.029445e-06 0.000000e+00 5.868190e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 358 + CD_Lyso_43 O_Lyso_45 1 0.000000e+00 1.943232e-06 ; 0.334229 -1.943232e-06 0.000000e+00 1.365364e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 359 + CD_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.184547e-05 ; 0.388564 -1.184547e-05 0.000000e+00 6.751392e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 361 + CD_Lyso_43 CB_Lyso_46 1 0.000000e+00 1.814424e-05 ; 0.402620 -1.814424e-05 0.000000e+00 4.534392e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 362 + CD_Lyso_43 CG_Lyso_46 1 0.000000e+00 2.135338e-05 ; 0.408121 -2.135338e-05 0.000000e+00 1.385472e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 363 + CD_Lyso_43 CD1_Lyso_46 1 0.000000e+00 8.928989e-06 ; 0.379519 -8.928989e-06 0.000000e+00 9.961662e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 364 + CD_Lyso_43 CD2_Lyso_46 1 0.000000e+00 8.928989e-06 ; 0.379519 -8.928989e-06 0.000000e+00 9.961662e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 365 + CD_Lyso_43 CA_Lyso_47 1 0.000000e+00 3.364142e-05 ; 0.423877 -3.364142e-05 0.000000e+00 2.098327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 369 + CD_Lyso_43 CB_Lyso_47 1 0.000000e+00 1.674297e-05 ; 0.399932 -1.674297e-05 0.000000e+00 2.503972e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 370 + CD_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.245123e-06 ; 0.372967 -7.245123e-06 6.800925e-04 3.692925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 371 + CD_Lyso_43 OD1_Lyso_47 1 0.000000e+00 1.812411e-06 ; 0.332293 -1.812411e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 372 + CD_Lyso_43 OD2_Lyso_47 1 0.000000e+00 1.812411e-06 ; 0.332293 -1.812411e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 373 + CD_Lyso_43 CE_Lyso_48 1 0.000000e+00 1.602308e-05 ; 0.398470 -1.602308e-05 0.000000e+00 1.845617e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 381 + CD_Lyso_43 NZ_Lyso_48 1 0.000000e+00 6.412920e-06 ; 0.369194 -6.412920e-06 0.000000e+00 1.568152e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 340 382 CD_Lyso_43 N_Lyso_55 1 4.654062e-03 3.035312e-05 ; 0.432244 1.784025e-01 4.462048e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 428 CD_Lyso_43 CA_Lyso_55 1 5.905113e-03 2.587039e-05 ; 0.404510 3.369716e-01 9.433914e-01 5.001500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 429 CD_Lyso_43 CB_Lyso_55 1 1.105817e-02 1.087558e-04 ; 0.462873 2.810956e-01 3.219124e-01 3.330000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 430 @@ -27146,14 +29768,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_43 CA_Lyso_56 1 5.635991e-03 2.369164e-05 ; 0.401733 3.351858e-01 9.115227e-01 2.576250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 437 CD_Lyso_43 C_Lyso_56 1 3.028461e-03 2.882632e-05 ; 0.460357 7.954169e-02 6.658205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 438 CE_Lyso_43 C_Lyso_43 1 0.000000e+00 5.248528e-05 ; 0.439882 -5.248528e-05 5.190616e-02 3.322444e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 343 - CE_Lyso_43 N_Lyso_44 1 0.000000e+00 2.722151e-06 ; 0.343750 -2.722151e-06 1.180970e-03 5.298134e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 345 - CE_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.225749e-05 ; 0.409534 -2.225749e-05 1.399745e-03 7.213548e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 346 - CE_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.692250e-05 ; 0.400288 -1.692250e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 364 - CE_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.692250e-05 ; 0.400288 -1.692250e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 365 - CE_Lyso_43 CG_Lyso_47 1 0.000000e+00 9.786760e-06 ; 0.382431 -9.786760e-06 1.525125e-04 5.397675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 371 - CE_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.178241e-06 ; 0.337424 -2.178241e-06 5.015925e-04 4.489365e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 372 - CE_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.178241e-06 ; 0.337424 -2.178241e-06 5.015925e-04 4.489365e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 373 - CE_Lyso_43 OD1_Lyso_53 1 0.000000e+00 3.899471e-06 ; 0.354202 -3.899471e-06 3.185000e-06 1.951750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 417 + CE_Lyso_43 O_Lyso_43 1 0.000000e+00 1.852824e-06 ; 0.332904 -1.852824e-06 0.000000e+00 5.757994e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 344 + CE_Lyso_43 N_Lyso_44 1 0.000000e+00 2.610381e-06 ; 0.342551 -2.610381e-06 1.180970e-03 5.298134e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 345 + CE_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.211663e-05 ; 0.409317 -2.211663e-05 1.399745e-03 7.213548e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 346 + CE_Lyso_43 CB_Lyso_44 1 0.000000e+00 6.760332e-06 ; 0.370821 -6.760332e-06 0.000000e+00 1.183487e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 347 + CE_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.264013e-06 ; 0.322463 -1.264013e-06 0.000000e+00 7.464907e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 341 348 + CE_Lyso_43 C_Lyso_44 1 0.000000e+00 3.129163e-06 ; 0.347765 -3.129163e-06 0.000000e+00 1.893021e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 349 + CE_Lyso_43 O_Lyso_44 1 0.000000e+00 2.866787e-06 ; 0.345236 -2.866787e-06 0.000000e+00 4.132101e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 350 + CE_Lyso_43 N_Lyso_45 1 0.000000e+00 4.275631e-06 ; 0.356930 -4.275631e-06 0.000000e+00 4.188342e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 351 + CE_Lyso_43 CA_Lyso_45 1 0.000000e+00 1.969513e-05 ; 0.405381 -1.969513e-05 0.000000e+00 3.282279e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 352 + CE_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.300917e-05 ; 0.391610 -1.300917e-05 0.000000e+00 2.815108e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 353 + CE_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.431857e-05 ; 0.394753 -1.431857e-05 0.000000e+00 3.546559e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 354 + CE_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.189156e-06 ; 0.362737 -5.189156e-06 0.000000e+00 2.255794e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 355 + CE_Lyso_43 OE1_Lyso_45 1 0.000000e+00 3.406487e-06 ; 0.350234 -3.406487e-06 0.000000e+00 1.440630e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 356 + CE_Lyso_43 OE2_Lyso_45 1 0.000000e+00 3.406487e-06 ; 0.350234 -3.406487e-06 0.000000e+00 1.440630e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 357 + CE_Lyso_43 C_Lyso_45 1 0.000000e+00 2.171447e-06 ; 0.337336 -2.171447e-06 0.000000e+00 5.727760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 358 + CE_Lyso_43 O_Lyso_45 1 0.000000e+00 3.025434e-06 ; 0.346789 -3.025434e-06 0.000000e+00 1.138064e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 359 + CE_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.478273e-05 ; 0.395803 -1.478273e-05 0.000000e+00 6.848827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 361 + CE_Lyso_43 CB_Lyso_46 1 0.000000e+00 1.775083e-05 ; 0.401885 -1.775083e-05 0.000000e+00 3.838107e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 362 + CE_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.923534e-05 ; 0.404584 -1.923534e-05 0.000000e+00 1.495823e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 363 + CE_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.264174e-05 ; 0.390676 -1.264174e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 364 + CE_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.264174e-05 ; 0.390676 -1.264174e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 365 + CE_Lyso_43 CA_Lyso_47 1 0.000000e+00 3.451569e-05 ; 0.424784 -3.451569e-05 0.000000e+00 2.511635e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 369 + CE_Lyso_43 CB_Lyso_47 1 0.000000e+00 1.747951e-05 ; 0.401369 -1.747951e-05 0.000000e+00 3.421237e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 370 + CE_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.612575e-06 ; 0.374508 -7.612575e-06 1.525125e-04 5.397675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 371 + CE_Lyso_43 OD1_Lyso_47 1 0.000000e+00 1.913156e-06 ; 0.333795 -1.913156e-06 0.000000e+00 4.454937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 372 + CE_Lyso_43 OD2_Lyso_47 1 0.000000e+00 1.913156e-06 ; 0.333795 -1.913156e-06 0.000000e+00 4.454937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 373 + CE_Lyso_43 CE_Lyso_48 1 0.000000e+00 1.664648e-05 ; 0.399739 -1.664648e-05 0.000000e+00 2.403657e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 381 + CE_Lyso_43 NZ_Lyso_48 1 0.000000e+00 6.645087e-06 ; 0.370290 -6.645087e-06 0.000000e+00 1.993357e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 341 382 CE_Lyso_43 N_Lyso_55 1 4.080938e-03 2.358188e-05 ; 0.423613 1.765557e-01 4.306261e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 428 CE_Lyso_43 CA_Lyso_55 1 5.060698e-03 1.915020e-05 ; 0.394755 3.343394e-01 8.967979e-01 6.448750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 429 CE_Lyso_43 CB_Lyso_55 1 9.900838e-03 8.357126e-05 ; 0.451230 2.932426e-01 4.066768e-01 1.312300e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 430 @@ -27165,14 +29807,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_43 N_Lyso_56 1 2.679212e-03 5.549877e-06 ; 0.357037 3.233486e-01 7.258460e-01 5.001250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 436 CE_Lyso_43 CA_Lyso_56 1 3.860489e-03 1.129368e-05 ; 0.378180 3.299052e-01 8.234515e-01 1.037200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 437 CE_Lyso_43 C_Lyso_56 1 7.299439e-03 6.826142e-05 ; 0.459002 1.951388e-01 6.157426e-02 2.386500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 438 - CE_Lyso_43 O_Lyso_56 1 0.000000e+00 2.799351e-06 ; 0.344552 -2.799351e-06 1.132125e-04 5.762500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 439 - NZ_Lyso_43 C_Lyso_43 1 0.000000e+00 1.951597e-06 ; 0.334348 -1.951597e-06 7.490775e-04 3.405750e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 343 - NZ_Lyso_43 CA_Lyso_44 1 0.000000e+00 1.434937e-05 ; 0.394823 -1.434937e-05 5.786750e-05 2.720507e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 346 - NZ_Lyso_43 CG_Lyso_47 1 0.000000e+00 3.451463e-06 ; 0.350618 -3.451463e-06 5.001250e-04 4.299507e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 371 - NZ_Lyso_43 OD1_Lyso_47 1 0.000000e+00 8.163376e-07 ; 0.310925 -8.163376e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 372 - NZ_Lyso_43 OD2_Lyso_47 1 0.000000e+00 8.163376e-07 ; 0.310925 -8.163376e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 373 - NZ_Lyso_43 OD1_Lyso_53 1 0.000000e+00 8.778569e-07 ; 0.312813 -8.778569e-07 9.600325e-04 9.515250e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 417 - NZ_Lyso_43 N_Lyso_55 1 0.000000e+00 1.733967e-06 ; 0.331070 -1.733967e-06 5.390950e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 428 + NZ_Lyso_43 C_Lyso_43 1 0.000000e+00 1.691892e-06 ; 0.330393 -1.691892e-06 7.490775e-04 3.405750e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 343 + NZ_Lyso_43 O_Lyso_43 1 0.000000e+00 1.184725e-06 ; 0.320726 -1.184725e-06 0.000000e+00 1.770237e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 344 + NZ_Lyso_43 N_Lyso_44 1 0.000000e+00 7.373793e-07 ; 0.308301 -7.373793e-07 0.000000e+00 1.244739e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 345 + NZ_Lyso_43 CA_Lyso_44 1 0.000000e+00 7.938916e-06 ; 0.375820 -7.938916e-06 5.786750e-05 2.720507e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 346 + NZ_Lyso_43 CB_Lyso_44 1 0.000000e+00 4.861607e-06 ; 0.360771 -4.861607e-06 0.000000e+00 7.283667e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 347 + NZ_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.330413e-06 ; 0.323841 -1.330413e-06 0.000000e+00 4.256637e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 342 348 + NZ_Lyso_43 C_Lyso_44 1 0.000000e+00 1.452185e-06 ; 0.326213 -1.452185e-06 0.000000e+00 1.513006e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 349 + NZ_Lyso_43 O_Lyso_44 1 0.000000e+00 2.098756e-06 ; 0.336380 -2.098756e-06 0.000000e+00 2.774565e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 350 + NZ_Lyso_43 N_Lyso_45 1 0.000000e+00 1.660936e-06 ; 0.329885 -1.660936e-06 0.000000e+00 2.805037e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 351 + NZ_Lyso_43 CA_Lyso_45 1 0.000000e+00 9.035053e-06 ; 0.379893 -9.035053e-06 0.000000e+00 2.053113e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 352 + NZ_Lyso_43 CB_Lyso_45 1 0.000000e+00 7.659883e-06 ; 0.374701 -7.659883e-06 0.000000e+00 1.712478e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 353 + NZ_Lyso_43 CG_Lyso_45 1 0.000000e+00 7.495774e-06 ; 0.374026 -7.495774e-06 0.000000e+00 2.066976e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 354 + NZ_Lyso_43 CD_Lyso_45 1 0.000000e+00 2.221521e-06 ; 0.337977 -2.221521e-06 0.000000e+00 1.428725e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 355 + NZ_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.980692e-06 ; 0.334761 -1.980692e-06 0.000000e+00 9.911352e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 356 + NZ_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.980692e-06 ; 0.334761 -1.980692e-06 0.000000e+00 9.911352e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 357 + NZ_Lyso_43 C_Lyso_45 1 0.000000e+00 2.864980e-06 ; 0.345218 -2.864980e-06 0.000000e+00 2.827410e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 358 + NZ_Lyso_43 O_Lyso_45 1 0.000000e+00 9.907029e-07 ; 0.315982 -9.907029e-07 0.000000e+00 5.283135e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 359 + NZ_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.506290e-05 ; 0.396423 -1.506290e-05 0.000000e+00 3.962355e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 361 + NZ_Lyso_43 CB_Lyso_46 1 0.000000e+00 6.949302e-06 ; 0.371674 -6.949302e-06 0.000000e+00 2.729715e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 362 + NZ_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.130210e-05 ; 0.387047 -1.130210e-05 0.000000e+00 9.368573e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 363 + NZ_Lyso_43 CD1_Lyso_46 1 0.000000e+00 6.222314e-06 ; 0.368267 -6.222314e-06 0.000000e+00 8.117995e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 342 364 + NZ_Lyso_43 CD2_Lyso_46 1 0.000000e+00 6.222314e-06 ; 0.368267 -6.222314e-06 0.000000e+00 8.117995e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 342 365 + NZ_Lyso_43 CA_Lyso_47 1 0.000000e+00 1.391086e-05 ; 0.393803 -1.391086e-05 0.000000e+00 2.223512e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 369 + NZ_Lyso_43 CB_Lyso_47 1 0.000000e+00 7.097910e-06 ; 0.372330 -7.097910e-06 0.000000e+00 3.182827e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 370 + NZ_Lyso_43 CG_Lyso_47 1 0.000000e+00 3.031377e-06 ; 0.346846 -3.031377e-06 5.001250e-04 4.299507e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 371 + NZ_Lyso_43 OD1_Lyso_47 1 0.000000e+00 7.520255e-07 ; 0.308806 -7.520255e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 372 + NZ_Lyso_43 OD2_Lyso_47 1 0.000000e+00 7.520255e-07 ; 0.308806 -7.520255e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 373 + NZ_Lyso_43 CD_Lyso_48 1 0.000000e+00 6.342994e-06 ; 0.368857 -6.342994e-06 0.000000e+00 1.458832e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 380 + NZ_Lyso_43 CE_Lyso_48 1 0.000000e+00 6.676654e-06 ; 0.370436 -6.676654e-06 0.000000e+00 2.059455e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 381 + NZ_Lyso_43 NZ_Lyso_48 1 0.000000e+00 2.728589e-06 ; 0.343818 -2.728589e-06 0.000000e+00 2.011750e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 342 382 NZ_Lyso_43 CA_Lyso_55 1 6.022775e-03 2.896971e-05 ; 0.410858 3.130322e-01 5.951562e-01 7.504750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 429 NZ_Lyso_43 CB_Lyso_55 1 6.174152e-03 3.520883e-05 ; 0.422681 2.706718e-01 2.634065e-01 9.620500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 430 NZ_Lyso_43 CG_Lyso_55 1 1.248869e-03 1.518183e-06 ; 0.326689 2.568325e-01 2.018233e-01 1.378050e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 431 @@ -27187,7 +29851,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_43 N_Lyso_45 1 0.000000e+00 1.277372e-06 ; 0.322745 -1.277372e-06 1.000000e+00 9.542989e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 351 C_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.595932e-06 ; 0.359085 -4.595932e-06 9.999692e-01 8.064981e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 352 C_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.370502e-05 ; 0.393315 -1.370502e-05 4.860793e-01 2.146332e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 353 + C_Lyso_43 CG_Lyso_45 1 0.000000e+00 5.928265e-06 ; 0.366784 -5.928265e-06 0.000000e+00 1.836506e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 354 + C_Lyso_43 CD_Lyso_45 1 0.000000e+00 7.869918e-07 ; 0.309978 -7.869918e-07 0.000000e+00 6.947285e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 355 + C_Lyso_43 OE1_Lyso_45 1 0.000000e+00 7.039807e-07 ; 0.307112 -7.039807e-07 0.000000e+00 2.020257e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 356 + C_Lyso_43 OE2_Lyso_45 1 0.000000e+00 7.039807e-07 ; 0.307112 -7.039807e-07 0.000000e+00 2.020257e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 357 C_Lyso_43 C_Lyso_45 1 3.040081e-03 1.362299e-05 ; 0.406036 1.696047e-01 9.923873e-01 3.795767e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 358 + C_Lyso_43 O_Lyso_45 1 0.000000e+00 4.982124e-07 ; 0.298390 -4.982124e-07 0.000000e+00 3.049545e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 343 359 C_Lyso_43 N_Lyso_46 1 1.712420e-03 2.545036e-06 ; 0.337816 2.880491e-01 9.999820e-01 3.915382e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 360 C_Lyso_43 CA_Lyso_46 1 4.451561e-03 1.812645e-05 ; 0.399607 2.733078e-01 9.999978e-01 5.199640e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 361 C_Lyso_43 CB_Lyso_46 1 3.231221e-03 9.355668e-06 ; 0.377530 2.789963e-01 1.000000e+00 4.660537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 362 @@ -27201,29 +29870,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_43 CG_Lyso_47 1 3.373536e-03 8.376665e-06 ; 0.367986 3.396563e-01 9.934072e-01 3.123550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 371 C_Lyso_43 OD1_Lyso_47 1 2.226014e-03 4.015999e-06 ; 0.348908 3.084625e-01 5.450566e-01 2.750675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 372 C_Lyso_43 OD2_Lyso_47 1 2.226014e-03 4.015999e-06 ; 0.348908 3.084625e-01 5.450566e-01 2.750675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 373 - C_Lyso_43 OG1_Lyso_54 1 0.000000e+00 1.177342e-06 ; 0.320559 -1.177342e-06 1.176512e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 343 424 - C_Lyso_43 CA_Lyso_55 1 0.000000e+00 1.462948e-05 ; 0.395460 -1.462948e-05 6.534075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 429 - C_Lyso_43 C_Lyso_55 1 0.000000e+00 3.407943e-06 ; 0.350247 -3.407943e-06 1.877725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 434 - C_Lyso_43 N_Lyso_56 1 0.000000e+00 1.895996e-06 ; 0.333544 -1.895996e-06 2.678675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 436 - C_Lyso_43 CA_Lyso_56 1 0.000000e+00 8.380469e-06 ; 0.377519 -8.380469e-06 1.740125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 437 O_Lyso_43 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 344 O_Lyso_43 CB_Lyso_44 1 0.000000e+00 3.104465e-05 ; 0.421049 -3.104465e-05 9.999753e-01 9.999215e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 347 - O_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.485654e-06 ; 0.326833 -1.485654e-06 4.185000e-04 1.593339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 348 + O_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.416981e-06 ; 0.325547 -1.416981e-06 4.185000e-04 1.593339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 348 O_Lyso_43 C_Lyso_44 1 0.000000e+00 5.838503e-07 ; 0.302361 -5.838503e-07 9.999887e-01 9.908483e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 349 O_Lyso_43 O_Lyso_44 1 0.000000e+00 3.443510e-06 ; 0.350550 -3.443510e-06 1.000000e+00 9.133612e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 350 O_Lyso_43 N_Lyso_45 1 0.000000e+00 1.894617e-06 ; 0.333524 -1.894617e-06 1.000000e+00 6.895790e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 351 O_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.562754e-06 ; 0.358869 -4.562754e-06 9.995609e-01 5.371789e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 352 - O_Lyso_43 CB_Lyso_45 1 0.000000e+00 2.544649e-06 ; 0.341824 -2.544649e-06 9.016675e-04 2.196113e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 353 - O_Lyso_43 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 356 - O_Lyso_43 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 357 + O_Lyso_43 CB_Lyso_45 1 0.000000e+00 2.400229e-06 ; 0.340164 -2.400229e-06 9.016675e-04 2.196113e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 353 + O_Lyso_43 CG_Lyso_45 1 0.000000e+00 4.316131e-06 ; 0.357211 -4.316131e-06 0.000000e+00 2.113658e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 354 + O_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.307484e-07 ; 0.299967 -5.307484e-07 0.000000e+00 3.326554e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 355 + O_Lyso_43 OE1_Lyso_45 1 0.000000e+00 5.615114e-06 ; 0.365129 -5.615114e-06 0.000000e+00 5.576958e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 356 + O_Lyso_43 OE2_Lyso_45 1 0.000000e+00 5.615114e-06 ; 0.365129 -5.615114e-06 0.000000e+00 5.576958e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 357 O_Lyso_43 C_Lyso_45 1 1.508472e-03 3.135701e-06 ; 0.357245 1.814179e-01 9.524368e-01 2.902230e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 358 O_Lyso_43 O_Lyso_45 1 1.953111e-03 1.243859e-05 ; 0.430534 7.666951e-02 4.132486e-01 9.451189e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 359 O_Lyso_43 N_Lyso_46 1 4.932017e-04 2.363908e-07 ; 0.279748 2.572519e-01 9.995025e-01 7.078432e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 360 O_Lyso_43 CA_Lyso_46 1 1.069686e-03 1.196662e-06 ; 0.322195 2.390458e-01 9.999887e-01 1.005300e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 361 O_Lyso_43 CB_Lyso_46 1 9.071071e-04 8.198285e-07 ; 0.310941 2.509193e-01 9.999889e-01 7.999617e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 362 O_Lyso_43 CG_Lyso_46 1 4.798570e-03 2.645670e-05 ; 0.420311 2.175846e-01 9.379442e-01 1.425045e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 363 - O_Lyso_43 CD1_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.655712e-03 7.561487e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 364 - O_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.655712e-03 7.561487e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 365 + O_Lyso_43 CD1_Lyso_46 1 0.000000e+00 4.588194e-06 ; 0.359035 -4.588194e-06 0.000000e+00 5.623502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 364 + O_Lyso_43 CD2_Lyso_46 1 0.000000e+00 4.588194e-06 ; 0.359035 -4.588194e-06 0.000000e+00 5.623502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 365 O_Lyso_43 C_Lyso_46 1 1.817156e-03 2.428571e-06 ; 0.331889 3.399177e-01 9.984180e-01 9.360125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 366 O_Lyso_43 O_Lyso_46 1 6.266126e-03 4.205854e-05 ; 0.434319 2.333909e-01 5.374757e-01 6.024450e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 367 O_Lyso_43 N_Lyso_47 1 3.938774e-04 1.140731e-07 ; 0.257219 3.400000e-01 1.000000e+00 2.256925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 368 @@ -27232,7 +29898,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 CG_Lyso_47 1 6.102952e-04 2.738687e-07 ; 0.276694 3.399988e-01 9.999773e-01 8.478125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 371 O_Lyso_43 OD1_Lyso_47 1 6.958532e-04 3.882545e-07 ; 0.286924 3.117876e-01 9.999954e-01 2.479692e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 372 O_Lyso_43 OD2_Lyso_47 1 6.958532e-04 3.882545e-07 ; 0.286924 3.117876e-01 9.999954e-01 2.479692e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 373 - O_Lyso_43 C_Lyso_47 1 0.000000e+00 1.308571e-06 ; 0.323395 -1.308571e-06 3.189750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 374 O_Lyso_43 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 375 O_Lyso_43 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 384 O_Lyso_43 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 389 @@ -27244,10 +29909,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 CB_Lyso_54 1 3.219468e-03 2.685049e-05 ; 0.450327 9.650639e-02 9.228492e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 423 O_Lyso_43 OG1_Lyso_54 1 1.952926e-03 3.883788e-06 ; 0.354619 2.455027e-01 1.622889e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 424 O_Lyso_43 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 427 - O_Lyso_43 CA_Lyso_55 1 0.000000e+00 4.825256e-06 ; 0.360545 -4.825256e-06 5.001300e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 429 O_Lyso_43 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 432 O_Lyso_43 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 435 - O_Lyso_43 N_Lyso_56 1 0.000000e+00 6.390480e-07 ; 0.304645 -6.390480e-07 1.646850e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 436 O_Lyso_43 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 439 O_Lyso_43 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 446 O_Lyso_43 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 454 @@ -27392,11 +30055,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 1284 N_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.904283e-06 ; 0.354238 -3.904283e-06 9.999941e-01 9.998758e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 352 N_Lyso_44 CB_Lyso_45 1 0.000000e+00 5.799165e-06 ; 0.366112 -5.799165e-06 5.111449e-01 2.029531e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 353 - N_Lyso_44 CG_Lyso_45 1 0.000000e+00 3.221233e-06 ; 0.348606 -3.221233e-06 8.473825e-04 1.211018e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 354 + N_Lyso_44 CG_Lyso_45 1 0.000000e+00 2.922954e-06 ; 0.345795 -2.922954e-06 8.473825e-04 1.211018e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 354 N_Lyso_44 C_Lyso_45 1 2.678495e-03 1.324378e-05 ; 0.412750 1.354283e-01 4.358866e-01 3.218124e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 345 358 + N_Lyso_44 O_Lyso_45 1 0.000000e+00 1.946732e-07 ; 0.275915 -1.946732e-07 0.000000e+00 1.267410e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 345 359 N_Lyso_44 N_Lyso_46 1 3.752425e-03 1.154357e-05 ; 0.381363 3.049465e-01 8.161988e-01 2.308695e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 345 360 N_Lyso_44 CA_Lyso_46 1 1.328217e-02 1.363152e-04 ; 0.466172 3.235443e-01 7.285846e-01 9.659600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 361 N_Lyso_44 CB_Lyso_46 1 6.079609e-03 4.788010e-05 ; 0.446046 1.929906e-01 5.908087e-02 4.595700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 362 + N_Lyso_44 CG_Lyso_46 1 0.000000e+00 8.342152e-06 ; 0.377375 -8.342152e-06 0.000000e+00 2.795047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 363 N_Lyso_44 N_Lyso_47 1 1.661212e-03 6.622272e-06 ; 0.398196 1.041797e-01 1.069686e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 345 368 N_Lyso_44 CA_Lyso_47 1 1.057976e-02 1.222527e-04 ; 0.475478 2.288935e-01 1.178925e-01 9.417500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 369 N_Lyso_44 CB_Lyso_47 1 8.246305e-03 5.486364e-05 ; 0.433681 3.098662e-01 5.599798e-01 2.807225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 370 @@ -27413,8 +30078,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 N_Lyso_46 1 0.000000e+00 3.486504e-06 ; 0.350913 -3.486504e-06 9.999942e-01 4.409114e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 360 CA_Lyso_44 CA_Lyso_46 1 0.000000e+00 2.164572e-05 ; 0.408584 -2.164572e-05 9.999780e-01 4.130686e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 361 CA_Lyso_44 CB_Lyso_46 1 8.814663e-03 1.737019e-04 ; 0.519716 1.118271e-01 8.946512e-01 1.040203e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 362 - CA_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.484928e-05 ; 0.453088 -7.484928e-05 2.574100e-04 1.854394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 363 + CA_Lyso_44 CG_Lyso_46 1 0.000000e+00 5.759142e-05 ; 0.443299 -5.759142e-05 2.574100e-04 1.854394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 363 + CA_Lyso_44 CD1_Lyso_46 1 0.000000e+00 1.573255e-05 ; 0.397863 -1.573255e-05 0.000000e+00 3.511055e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 346 364 + CA_Lyso_44 CD2_Lyso_46 1 0.000000e+00 1.573255e-05 ; 0.397863 -1.573255e-05 0.000000e+00 3.511055e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 346 365 CA_Lyso_44 C_Lyso_46 1 9.282009e-03 1.191495e-04 ; 0.483885 1.807722e-01 7.971914e-01 2.459542e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 346 366 + CA_Lyso_44 O_Lyso_46 1 0.000000e+00 2.473673e-06 ; 0.341019 -2.473673e-06 0.000000e+00 3.202753e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 346 367 CA_Lyso_44 N_Lyso_47 1 4.910641e-03 2.221052e-05 ; 0.406665 2.714298e-01 9.994581e-01 5.388070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 368 CA_Lyso_44 CA_Lyso_47 1 7.027379e-03 6.017080e-05 ; 0.452306 2.051828e-01 1.000000e+00 1.928827e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 369 CA_Lyso_44 CB_Lyso_47 1 3.018584e-03 1.048822e-05 ; 0.389179 2.171925e-01 9.999986e-01 1.530832e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 370 @@ -27422,6 +30090,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 OD1_Lyso_47 1 1.733485e-03 2.955872e-06 ; 0.345643 2.541526e-01 8.602173e-01 6.466397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 346 372 CA_Lyso_44 OD2_Lyso_47 1 1.733485e-03 2.955872e-06 ; 0.345643 2.541526e-01 8.602173e-01 6.466397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 346 373 CA_Lyso_44 C_Lyso_47 1 1.654009e-02 2.340519e-04 ; 0.491808 2.922156e-01 3.987193e-01 1.412352e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 346 374 + CA_Lyso_44 O_Lyso_47 1 0.000000e+00 4.579237e-06 ; 0.358977 -4.579237e-06 0.000000e+00 2.817580e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 346 375 CA_Lyso_44 N_Lyso_48 1 1.206449e-02 1.106470e-04 ; 0.457515 3.288652e-01 8.071364e-01 5.627250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 376 CA_Lyso_44 CA_Lyso_48 1 3.683360e-02 1.024123e-03 ; 0.550408 3.311892e-01 8.440501e-01 7.786225e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 377 CA_Lyso_44 CB_Lyso_48 1 2.419173e-02 4.463202e-04 ; 0.514040 3.278137e-01 7.909695e-01 6.415175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 378 @@ -27429,7 +30098,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 CD_Lyso_48 1 1.328840e-02 1.744142e-04 ; 0.485681 2.531066e-01 2.232547e-01 1.712362e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 380 CA_Lyso_44 CE_Lyso_48 1 5.325541e-03 3.504931e-05 ; 0.432898 2.022963e-01 1.824842e-01 3.720835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 381 CA_Lyso_44 NZ_Lyso_48 1 4.568948e-03 2.897521e-05 ; 0.430231 1.801134e-01 9.033935e-02 2.822765e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 346 382 - CA_Lyso_44 CA_Lyso_55 1 0.000000e+00 1.088335e-04 ; 0.467445 -1.088335e-04 1.918000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 429 CB_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.241817e-05 ; 0.422570 -3.241817e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 352 CB_Lyso_44 CB_Lyso_45 1 0.000000e+00 1.952101e-05 ; 0.405081 -1.952101e-05 8.630535e-01 5.753697e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 353 CB_Lyso_44 CG_Lyso_45 1 3.288534e-03 3.780827e-05 ; 0.475077 7.150852e-02 6.852129e-01 1.730736e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 354 @@ -27437,15 +30105,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_44 OE1_Lyso_45 1 9.945248e-04 3.435592e-06 ; 0.388804 7.197302e-02 9.262435e-03 2.318722e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 356 CB_Lyso_44 OE2_Lyso_45 1 9.945248e-04 3.435592e-06 ; 0.388804 7.197302e-02 9.262435e-03 2.318722e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 357 CB_Lyso_44 C_Lyso_45 1 0.000000e+00 9.250318e-05 ; 0.461154 -9.250318e-05 3.103240e-02 5.960810e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 358 + CB_Lyso_44 O_Lyso_45 1 0.000000e+00 1.948952e-06 ; 0.334311 -1.948952e-06 0.000000e+00 2.425679e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 359 + CB_Lyso_44 N_Lyso_46 1 0.000000e+00 3.266182e-06 ; 0.349009 -3.266182e-06 0.000000e+00 1.170600e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 347 360 + CB_Lyso_44 CA_Lyso_46 1 0.000000e+00 2.713586e-05 ; 0.416353 -2.713586e-05 0.000000e+00 1.505262e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 361 + CB_Lyso_44 CB_Lyso_46 1 0.000000e+00 1.227373e-05 ; 0.389716 -1.227373e-05 0.000000e+00 6.961810e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 362 + CB_Lyso_44 CG_Lyso_46 1 0.000000e+00 3.247860e-05 ; 0.422636 -3.247860e-05 0.000000e+00 1.243361e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 363 + CB_Lyso_44 CD1_Lyso_46 1 0.000000e+00 1.046974e-05 ; 0.384587 -1.046974e-05 0.000000e+00 5.994061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 364 + CB_Lyso_44 CD2_Lyso_46 1 0.000000e+00 1.046974e-05 ; 0.384587 -1.046974e-05 0.000000e+00 5.994061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 365 + CB_Lyso_44 C_Lyso_46 1 0.000000e+00 3.741789e-06 ; 0.352985 -3.741789e-06 0.000000e+00 3.021034e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 366 + CB_Lyso_44 O_Lyso_46 1 0.000000e+00 2.659997e-06 ; 0.343089 -2.659997e-06 0.000000e+00 3.985143e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 367 + CB_Lyso_44 N_Lyso_47 1 0.000000e+00 1.430976e-06 ; 0.325814 -1.430976e-06 0.000000e+00 6.991310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 347 368 CB_Lyso_44 CA_Lyso_47 1 6.579905e-03 1.509822e-04 ; 0.533070 7.168917e-02 1.059831e-01 2.667671e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 369 CB_Lyso_44 CB_Lyso_47 1 8.550170e-03 1.027473e-04 ; 0.478593 1.778767e-01 5.774850e-01 1.883780e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 370 CB_Lyso_44 CG_Lyso_47 1 2.787400e-03 2.388190e-05 ; 0.452354 8.133353e-02 7.563478e-02 1.581319e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 371 CB_Lyso_44 OD1_Lyso_47 1 8.378009e-04 2.036483e-06 ; 0.366682 8.616699e-02 5.593148e-02 1.065519e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 372 CB_Lyso_44 OD2_Lyso_47 1 8.378009e-04 2.036483e-06 ; 0.366682 8.616699e-02 5.593148e-02 1.065519e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 373 + CB_Lyso_44 C_Lyso_47 1 0.000000e+00 6.801710e-06 ; 0.371009 -6.801710e-06 0.000000e+00 2.335922e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 374 + CB_Lyso_44 O_Lyso_47 1 0.000000e+00 2.296855e-06 ; 0.338918 -2.296855e-06 0.000000e+00 3.589392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 375 + CB_Lyso_44 CA_Lyso_48 1 0.000000e+00 3.308079e-05 ; 0.423283 -3.308079e-05 0.000000e+00 1.869827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 377 CB_Lyso_44 CG_Lyso_48 1 9.498515e-03 1.302610e-04 ; 0.489245 1.731558e-01 9.913267e-02 3.541265e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 379 CB_Lyso_44 CD_Lyso_48 1 7.004361e-03 6.916118e-05 ; 0.463179 1.773432e-01 1.519086e-01 5.006452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 380 CB_Lyso_44 CE_Lyso_48 1 2.683506e-03 1.119788e-05 ; 0.401241 1.607717e-01 1.755189e-01 7.957180e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 381 CB_Lyso_44 NZ_Lyso_48 1 2.097681e-03 6.965471e-06 ; 0.386250 1.579313e-01 1.170947e-01 5.606732e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 347 382 + CB_Lyso_44 CB_Lyso_49 1 0.000000e+00 1.191542e-05 ; 0.388755 -1.191542e-05 0.000000e+00 1.803880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 387 OG_Lyso_44 O_Lyso_44 1 0.000000e+00 3.112124e-06 ; 0.347607 -3.112124e-06 5.397294e-01 6.489255e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 350 OG_Lyso_44 N_Lyso_45 1 0.000000e+00 1.001140e-06 ; 0.316258 -1.001140e-06 6.156554e-01 6.765873e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 351 OG_Lyso_44 CA_Lyso_45 1 0.000000e+00 7.689305e-06 ; 0.374821 -7.689305e-06 5.093672e-01 4.859905e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 352 @@ -27454,11 +30136,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_44 CD_Lyso_45 1 0.000000e+00 1.757031e-05 ; 0.401543 -1.757031e-05 1.120429e-02 3.712167e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 355 OG_Lyso_44 OE1_Lyso_45 1 3.485482e-04 4.128135e-07 ; 0.325273 7.357190e-02 6.062610e-03 1.471707e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 356 OG_Lyso_44 OE2_Lyso_45 1 3.485482e-04 4.128135e-07 ; 0.325273 7.357190e-02 6.062610e-03 1.471707e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 357 + OG_Lyso_44 C_Lyso_45 1 0.000000e+00 9.655435e-07 ; 0.315305 -9.655435e-07 0.000000e+00 1.235907e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 358 + OG_Lyso_44 O_Lyso_45 1 0.000000e+00 5.270966e-07 ; 0.299795 -5.270966e-07 0.000000e+00 9.541090e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 359 + OG_Lyso_44 N_Lyso_46 1 0.000000e+00 6.369729e-07 ; 0.304563 -6.369729e-07 0.000000e+00 3.381012e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 360 + OG_Lyso_44 CA_Lyso_46 1 0.000000e+00 4.553299e-06 ; 0.358807 -4.553299e-06 0.000000e+00 4.700360e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 361 + OG_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.829621e-06 ; 0.344861 -2.829621e-06 0.000000e+00 3.006459e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 362 + OG_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.875274e-06 ; 0.375568 -7.875274e-06 0.000000e+00 5.191579e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 363 + OG_Lyso_44 CD1_Lyso_46 1 0.000000e+00 2.975442e-06 ; 0.346308 -2.975442e-06 0.000000e+00 1.884187e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 348 364 + OG_Lyso_44 CD2_Lyso_46 1 0.000000e+00 2.975442e-06 ; 0.346308 -2.975442e-06 0.000000e+00 1.884187e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 348 365 + OG_Lyso_44 C_Lyso_46 1 0.000000e+00 9.446322e-07 ; 0.314730 -9.446322e-07 0.000000e+00 1.321818e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 366 + OG_Lyso_44 O_Lyso_46 1 0.000000e+00 1.154938e-06 ; 0.320047 -1.154938e-06 0.000000e+00 2.105308e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 367 + OG_Lyso_44 N_Lyso_47 1 0.000000e+00 7.420047e-07 ; 0.308461 -7.420047e-07 0.000000e+00 3.150155e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 368 + OG_Lyso_44 CA_Lyso_47 1 0.000000e+00 3.952395e-06 ; 0.354600 -3.952395e-06 0.000000e+00 1.055173e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 369 OG_Lyso_44 CB_Lyso_47 1 0.000000e+00 5.391452e-06 ; 0.363894 -5.391452e-06 2.108950e-03 8.993497e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 370 - OG_Lyso_44 CG_Lyso_47 1 0.000000e+00 1.135406e-06 ; 0.319592 -1.135406e-06 2.909025e-04 7.039477e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 371 + OG_Lyso_44 CG_Lyso_47 1 0.000000e+00 8.561292e-07 ; 0.312161 -8.561292e-07 2.909025e-04 7.039477e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 371 OG_Lyso_44 OD1_Lyso_47 1 0.000000e+00 2.967767e-07 ; 0.285783 -2.967767e-07 5.198242e-03 5.508102e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 372 OG_Lyso_44 OD2_Lyso_47 1 0.000000e+00 2.967767e-07 ; 0.285783 -2.967767e-07 5.198242e-03 5.508102e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 373 - OG_Lyso_44 CB_Lyso_48 1 0.000000e+00 3.234096e-06 ; 0.348722 -3.234096e-06 4.996575e-04 9.814950e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 378 + OG_Lyso_44 O_Lyso_47 1 0.000000e+00 3.801844e-07 ; 0.291742 -3.801844e-07 0.000000e+00 1.949012e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 375 OG_Lyso_44 CG_Lyso_48 1 2.167459e-03 9.860504e-06 ; 0.407060 1.191085e-01 1.899865e-02 1.920157e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 379 OG_Lyso_44 CD_Lyso_48 1 9.860812e-04 1.979300e-06 ; 0.355167 1.228156e-01 2.783594e-02 2.619625e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 380 OG_Lyso_44 CE_Lyso_48 1 4.413442e-04 3.613363e-07 ; 0.305860 1.347669e-01 6.237840e-02 4.664352e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 381 @@ -27471,7 +30165,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_44 N_Lyso_46 1 0.000000e+00 1.083078e-06 ; 0.318338 -1.083078e-06 1.000000e+00 9.370416e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 349 360 C_Lyso_44 CA_Lyso_46 1 0.000000e+00 4.350352e-06 ; 0.357446 -4.350352e-06 9.999904e-01 7.299609e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 361 C_Lyso_44 CB_Lyso_46 1 0.000000e+00 1.349738e-05 ; 0.392814 -1.349738e-05 4.968195e-01 1.485533e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 349 362 + C_Lyso_44 CG_Lyso_46 1 0.000000e+00 1.229172e-05 ; 0.389763 -1.229172e-05 0.000000e+00 2.200853e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 363 + C_Lyso_44 CD1_Lyso_46 1 0.000000e+00 3.400689e-06 ; 0.350185 -3.400689e-06 0.000000e+00 2.830707e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 349 364 + C_Lyso_44 CD2_Lyso_46 1 0.000000e+00 3.400689e-06 ; 0.350185 -3.400689e-06 0.000000e+00 2.830707e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 349 365 C_Lyso_44 C_Lyso_46 1 3.436545e-03 1.672329e-05 ; 0.411655 1.765478e-01 9.541689e-01 3.193156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 349 366 + C_Lyso_44 O_Lyso_46 1 0.000000e+00 4.874905e-07 ; 0.297850 -4.874905e-07 0.000000e+00 2.632284e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 349 367 C_Lyso_44 N_Lyso_47 1 2.085782e-03 3.934870e-06 ; 0.351515 2.764059e-01 9.998872e-01 4.898177e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 349 368 C_Lyso_44 CA_Lyso_47 1 4.791267e-03 2.262126e-05 ; 0.409585 2.537020e-01 1.000000e+00 7.582617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 369 C_Lyso_44 CB_Lyso_47 1 3.480748e-03 1.155147e-05 ; 0.386214 2.622092e-01 9.997599e-01 6.436070e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 349 370 @@ -27496,7 +30194,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_44 O_Lyso_45 1 0.000000e+00 3.690754e-06 ; 0.352582 -3.690754e-06 9.999876e-01 8.618671e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 350 359 O_Lyso_44 N_Lyso_46 1 0.000000e+00 2.077640e-06 ; 0.336097 -2.077640e-06 9.992032e-01 5.811760e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 350 360 O_Lyso_44 CA_Lyso_46 1 0.000000e+00 5.254334e-06 ; 0.363114 -5.254334e-06 9.894104e-01 4.291432e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 350 361 - O_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.549892e-06 ; 0.341882 -2.549892e-06 4.032750e-04 1.455403e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 362 + O_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.157576e-06 ; 0.337156 -2.157576e-06 4.032750e-04 1.455403e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 362 + O_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.289196e-06 ; 0.373156 -7.289196e-06 0.000000e+00 2.244282e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 350 363 + O_Lyso_44 CD1_Lyso_46 1 0.000000e+00 3.382283e-06 ; 0.350026 -3.382283e-06 0.000000e+00 9.389727e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 350 364 + O_Lyso_44 CD2_Lyso_46 1 0.000000e+00 3.382283e-06 ; 0.350026 -3.382283e-06 0.000000e+00 9.389727e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 350 365 O_Lyso_44 C_Lyso_46 1 1.913265e-03 4.749769e-06 ; 0.367973 1.926715e-01 7.788885e-01 1.911281e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 350 366 O_Lyso_44 O_Lyso_46 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.751339e-01 7.422752e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 350 367 O_Lyso_44 N_Lyso_47 1 7.614182e-04 5.492973e-07 ; 0.299477 2.638633e-01 9.901552e-01 6.174542e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 350 368 @@ -27514,7 +30215,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_44 CD_Lyso_48 1 1.328257e-03 1.533006e-06 ; 0.323875 2.877136e-01 3.656320e-01 2.684125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 380 O_Lyso_44 CE_Lyso_48 1 6.404024e-04 3.817978e-07 ; 0.290110 2.685422e-01 2.528301e-01 5.542125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 381 O_Lyso_44 NZ_Lyso_48 1 2.627052e-04 8.374853e-08 ; 0.261367 2.060155e-01 7.590941e-02 6.698225e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 350 382 - O_Lyso_44 C_Lyso_48 1 0.000000e+00 1.173533e-06 ; 0.320473 -1.173533e-06 9.284250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 350 383 O_Lyso_44 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 384 O_Lyso_44 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 389 O_Lyso_44 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 397 @@ -27672,10 +30372,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_45 OE2_Lyso_45 1 4.936733e-04 5.110836e-07 ; 0.318060 1.192140e-01 3.611537e-01 3.642703e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 357 N_Lyso_45 CA_Lyso_46 1 0.000000e+00 4.130126e-06 ; 0.355902 -4.130126e-06 9.999951e-01 9.999323e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 361 N_Lyso_45 CB_Lyso_46 1 0.000000e+00 5.482469e-06 ; 0.364403 -5.482469e-06 6.233029e-01 2.016562e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 362 + N_Lyso_45 CG_Lyso_46 1 0.000000e+00 6.484855e-06 ; 0.369537 -6.484855e-06 0.000000e+00 1.943118e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 363 + N_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.733222e-06 ; 0.331058 -1.733222e-06 0.000000e+00 1.737376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 351 364 + N_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.733222e-06 ; 0.331058 -1.733222e-06 0.000000e+00 1.737376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 351 365 N_Lyso_45 C_Lyso_46 1 1.945965e-03 9.840538e-06 ; 0.414299 9.620356e-02 3.123066e-01 4.904680e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 351 366 + N_Lyso_45 O_Lyso_46 1 0.000000e+00 2.345381e-07 ; 0.280232 -2.345381e-07 0.000000e+00 1.969799e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 351 367 N_Lyso_45 N_Lyso_47 1 3.019090e-03 1.033675e-05 ; 0.388226 2.204490e-01 5.005978e-01 7.197857e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 351 368 N_Lyso_45 CA_Lyso_47 1 1.046784e-02 1.120199e-04 ; 0.469432 2.445450e-01 5.137637e-01 4.646302e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 369 N_Lyso_45 CB_Lyso_47 1 4.229336e-03 3.298978e-05 ; 0.445333 1.355517e-01 3.417606e-02 2.517215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 370 + N_Lyso_45 OD1_Lyso_47 1 0.000000e+00 3.972243e-07 ; 0.292810 -3.972243e-07 0.000000e+00 1.668785e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 372 + N_Lyso_45 OD2_Lyso_47 1 0.000000e+00 3.972243e-07 ; 0.292810 -3.972243e-07 0.000000e+00 1.668785e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 373 N_Lyso_45 N_Lyso_48 1 1.951417e-03 7.718465e-06 ; 0.397677 1.233415e-01 1.546646e-02 1.197500e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 351 376 N_Lyso_45 CA_Lyso_48 1 1.104109e-02 1.254570e-04 ; 0.474148 2.429232e-01 1.544301e-01 1.433750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 377 N_Lyso_45 CB_Lyso_48 1 7.828227e-03 4.883981e-05 ; 0.429060 3.136844e-01 6.026723e-01 1.635725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 378 @@ -27687,14 +30393,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_45 OE2_Lyso_45 1 0.000000e+00 4.998880e-07 ; 0.298474 -4.998880e-07 9.999676e-01 9.800091e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 357 CA_Lyso_45 CB_Lyso_46 1 0.000000e+00 4.914161e-05 ; 0.437476 -4.914161e-05 9.999797e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 362 CA_Lyso_45 CG_Lyso_46 1 0.000000e+00 7.241861e-04 ; 0.547420 -7.241861e-04 9.586932e-01 9.964167e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 363 - CA_Lyso_45 CD1_Lyso_46 1 0.000000e+00 3.126194e-05 ; 0.421293 -3.126194e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 364 - CA_Lyso_45 CD2_Lyso_46 1 0.000000e+00 3.126194e-05 ; 0.421293 -3.126194e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 365 + CA_Lyso_45 CD1_Lyso_46 1 0.000000e+00 2.484009e-05 ; 0.413297 -2.484009e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 364 + CA_Lyso_45 CD2_Lyso_46 1 0.000000e+00 2.484009e-05 ; 0.413297 -2.484009e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 365 CA_Lyso_45 C_Lyso_46 1 0.000000e+00 1.006289e-05 ; 0.383319 -1.006289e-05 9.999751e-01 9.999985e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 366 CA_Lyso_45 O_Lyso_46 1 0.000000e+00 4.098577e-05 ; 0.430910 -4.098577e-05 1.714884e-01 7.135144e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 352 367 CA_Lyso_45 N_Lyso_47 1 0.000000e+00 4.700300e-06 ; 0.359758 -4.700300e-06 9.999985e-01 4.734816e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 352 368 CA_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.505618e-05 ; 0.413596 -2.505618e-05 9.999970e-01 4.499947e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 369 CA_Lyso_45 CB_Lyso_47 1 8.874176e-03 1.817827e-04 ; 0.523083 1.083038e-01 7.716364e-01 9.601103e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 370 + CA_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.877428e-06 ; 0.375577 -7.877428e-06 0.000000e+00 3.942295e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 371 + CA_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.347397e-06 ; 0.339533 -2.347397e-06 0.000000e+00 2.590964e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 372 + CA_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.347397e-06 ; 0.339533 -2.347397e-06 0.000000e+00 2.590964e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 373 CA_Lyso_45 C_Lyso_47 1 9.999677e-03 1.328093e-04 ; 0.486639 1.882277e-01 7.539325e-01 2.015202e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 374 + CA_Lyso_45 O_Lyso_47 1 0.000000e+00 2.573241e-06 ; 0.342142 -2.573241e-06 0.000000e+00 3.450259e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 352 375 CA_Lyso_45 N_Lyso_48 1 5.569527e-03 2.462774e-05 ; 0.405136 3.148851e-01 9.999651e-01 2.336140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 352 376 CA_Lyso_45 CA_Lyso_48 1 8.417026e-03 7.024500e-05 ; 0.450377 2.521401e-01 9.999902e-01 7.813902e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 377 CA_Lyso_45 CB_Lyso_48 1 3.530711e-03 1.188089e-05 ; 0.387107 2.623104e-01 1.000000e+00 6.425092e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 378 @@ -27708,57 +30418,103 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_45 CB_Lyso_49 1 2.133214e-02 3.436147e-04 ; 0.502543 3.310832e-01 8.423310e-01 1.188857e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 387 CB_Lyso_45 CA_Lyso_46 1 0.000000e+00 2.850157e-05 ; 0.418060 -2.850157e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 361 CB_Lyso_45 CB_Lyso_46 1 0.000000e+00 2.083418e-05 ; 0.407285 -2.083418e-05 9.555282e-01 5.077840e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 362 - CB_Lyso_45 CG_Lyso_46 1 0.000000e+00 5.772185e-05 ; 0.443382 -5.772185e-05 7.652500e-06 2.690150e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 363 + CB_Lyso_45 CG_Lyso_46 1 0.000000e+00 3.225156e-05 ; 0.422389 -3.225156e-05 7.652500e-06 2.690150e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 363 + CB_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.039503e-05 ; 0.384358 -1.039503e-05 0.000000e+00 5.400052e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 364 + CB_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.039503e-05 ; 0.384358 -1.039503e-05 0.000000e+00 5.400052e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 365 CB_Lyso_45 C_Lyso_46 1 0.000000e+00 9.945796e-05 ; 0.463949 -9.945796e-05 2.391743e-02 5.912913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 366 + CB_Lyso_45 O_Lyso_46 1 0.000000e+00 1.959967e-06 ; 0.334468 -1.959967e-06 0.000000e+00 2.568177e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 353 367 + CB_Lyso_45 N_Lyso_47 1 0.000000e+00 3.047907e-06 ; 0.347003 -3.047907e-06 0.000000e+00 9.238998e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 353 368 + CB_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.607196e-05 ; 0.414968 -2.607196e-05 0.000000e+00 1.322930e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 369 + CB_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.196735e-05 ; 0.388896 -1.196735e-05 0.000000e+00 5.528241e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 370 + CB_Lyso_45 CG_Lyso_47 1 0.000000e+00 4.714161e-06 ; 0.359846 -4.714161e-06 0.000000e+00 3.285398e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 371 + CB_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.119825e-06 ; 0.336660 -2.119825e-06 0.000000e+00 2.336962e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 353 372 + CB_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.119825e-06 ; 0.336660 -2.119825e-06 0.000000e+00 2.336962e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 353 373 + CB_Lyso_45 C_Lyso_47 1 0.000000e+00 3.287689e-06 ; 0.349200 -3.287689e-06 0.000000e+00 2.097532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 374 + CB_Lyso_45 O_Lyso_47 1 0.000000e+00 2.228988e-06 ; 0.338072 -2.228988e-06 0.000000e+00 3.472258e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 353 375 + CB_Lyso_45 N_Lyso_48 1 0.000000e+00 3.835819e-06 ; 0.353716 -3.835819e-06 0.000000e+00 1.914680e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 353 376 CB_Lyso_45 CA_Lyso_48 1 1.095721e-02 2.557351e-04 ; 0.534583 1.173680e-01 8.451742e-02 8.832932e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 377 CB_Lyso_45 CB_Lyso_48 1 1.172083e-02 1.490716e-04 ; 0.483140 2.303891e-01 5.443235e-01 6.464007e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 378 CB_Lyso_45 CG_Lyso_48 1 3.862441e-03 3.885373e-05 ; 0.464617 9.599112e-02 3.946922e-02 6.223912e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 379 CB_Lyso_45 CD_Lyso_48 1 7.463377e-03 8.396935e-05 ; 0.473367 1.658402e-01 1.240279e-01 5.100317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 380 CB_Lyso_45 CE_Lyso_48 1 6.283494e-03 5.531692e-05 ; 0.454405 1.784368e-01 1.917748e-01 6.188707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 381 CB_Lyso_45 NZ_Lyso_48 1 3.906766e-03 2.881465e-05 ; 0.441197 1.324224e-01 6.979725e-02 5.459940e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 353 382 - CB_Lyso_45 CA_Lyso_49 1 0.000000e+00 5.900857e-05 ; 0.444198 -5.900857e-05 5.367500e-06 1.316403e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 386 CB_Lyso_45 CB_Lyso_49 1 4.614235e-03 6.773130e-05 ; 0.494821 7.858688e-02 7.826002e-03 1.725010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 387 CG_Lyso_45 O_Lyso_45 1 0.000000e+00 7.238885e-06 ; 0.372940 -7.238885e-06 9.959967e-01 9.676747e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 359 CG_Lyso_45 N_Lyso_46 1 0.000000e+00 3.926321e-05 ; 0.429370 -3.926321e-05 9.990663e-01 9.915999e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 360 CG_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.551636e-04 ; 0.481466 -1.551636e-04 5.620045e-01 8.149463e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 361 CG_Lyso_45 CB_Lyso_46 1 0.000000e+00 2.418402e-04 ; 0.499606 -2.418402e-04 6.689340e-03 1.633458e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 362 + CG_Lyso_45 CG_Lyso_46 1 0.000000e+00 3.819162e-05 ; 0.428381 -3.819162e-05 0.000000e+00 1.043153e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 363 + CG_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.231639e-05 ; 0.389829 -1.231639e-05 0.000000e+00 3.409425e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 364 + CG_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.231639e-05 ; 0.389829 -1.231639e-05 0.000000e+00 3.409425e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 365 + CG_Lyso_45 C_Lyso_46 1 0.000000e+00 6.502422e-06 ; 0.369621 -6.502422e-06 0.000000e+00 2.691950e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 366 + CG_Lyso_45 O_Lyso_46 1 0.000000e+00 3.314820e-06 ; 0.349439 -3.314820e-06 0.000000e+00 1.841277e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 367 + CG_Lyso_45 N_Lyso_47 1 0.000000e+00 3.321707e-06 ; 0.349500 -3.321707e-06 0.000000e+00 5.956788e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 368 + CG_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.769209e-05 ; 0.417058 -2.769209e-05 0.000000e+00 1.278141e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 369 + CG_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.631391e-05 ; 0.399068 -1.631391e-05 0.000000e+00 4.772461e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 370 + CG_Lyso_45 CG_Lyso_47 1 0.000000e+00 5.095275e-06 ; 0.362185 -5.095275e-06 0.000000e+00 3.689691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 371 + CG_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.244224e-06 ; 0.338264 -2.244224e-06 0.000000e+00 2.548168e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 354 372 + CG_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.244224e-06 ; 0.338264 -2.244224e-06 0.000000e+00 2.548168e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 354 373 + CG_Lyso_45 C_Lyso_47 1 0.000000e+00 3.408401e-06 ; 0.350251 -3.408401e-06 0.000000e+00 1.580521e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 374 + CG_Lyso_45 O_Lyso_47 1 0.000000e+00 3.494951e-06 ; 0.350984 -3.494951e-06 0.000000e+00 2.338802e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 375 CG_Lyso_45 CA_Lyso_48 1 0.000000e+00 8.719452e-05 ; 0.458889 -8.719452e-05 1.596775e-02 7.767055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 377 CG_Lyso_45 CB_Lyso_48 1 9.327438e-03 1.181189e-04 ; 0.482791 1.841388e-01 1.723833e-01 4.984852e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 378 CG_Lyso_45 CG_Lyso_48 1 3.486719e-03 3.400733e-05 ; 0.462231 8.937196e-02 3.709104e-02 6.643395e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 379 CG_Lyso_45 CD_Lyso_48 1 7.016371e-03 6.822396e-05 ; 0.461995 1.803965e-01 1.891474e-01 5.878027e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 380 CG_Lyso_45 CE_Lyso_48 1 4.395223e-03 2.834710e-05 ; 0.431441 1.703700e-01 2.484564e-01 9.364240e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 381 CG_Lyso_45 NZ_Lyso_48 1 3.181984e-03 1.550242e-05 ; 0.411734 1.632813e-01 1.804404e-01 7.794650e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 354 382 - CG_Lyso_45 N_Lyso_49 1 0.000000e+00 4.066695e-06 ; 0.355443 -4.066695e-06 7.189700e-04 2.125100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 385 CG_Lyso_45 CA_Lyso_49 1 1.316161e-02 2.818747e-04 ; 0.526976 1.536393e-01 3.688680e-02 1.918280e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 386 CG_Lyso_45 CB_Lyso_49 1 6.601920e-03 6.507697e-05 ; 0.463048 1.674377e-01 7.320181e-02 2.919105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 387 CD_Lyso_45 C_Lyso_45 1 0.000000e+00 1.720661e-06 ; 0.330858 -1.720661e-06 9.969213e-01 7.147292e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 358 CD_Lyso_45 O_Lyso_45 1 0.000000e+00 4.542181e-07 ; 0.296100 -4.542181e-07 3.250702e-01 1.166813e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 359 CD_Lyso_45 N_Lyso_46 1 0.000000e+00 2.162233e-05 ; 0.408547 -2.162233e-05 1.023724e-02 1.027903e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 360 CD_Lyso_45 CA_Lyso_46 1 0.000000e+00 7.018092e-06 ; 0.371979 -7.018092e-06 3.359110e-03 6.439997e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 361 + CD_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.942357e-06 ; 0.334216 -1.942357e-06 0.000000e+00 5.897870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 362 + CD_Lyso_45 CG_Lyso_46 1 0.000000e+00 7.094302e-06 ; 0.372314 -7.094302e-06 0.000000e+00 2.070070e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 363 + CD_Lyso_45 CD1_Lyso_46 1 0.000000e+00 2.876705e-06 ; 0.345336 -2.876705e-06 0.000000e+00 6.618222e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 364 + CD_Lyso_45 CD2_Lyso_46 1 0.000000e+00 2.876705e-06 ; 0.345336 -2.876705e-06 0.000000e+00 6.618222e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 365 + CD_Lyso_45 C_Lyso_46 1 0.000000e+00 8.302776e-07 ; 0.311364 -8.302776e-07 0.000000e+00 7.752275e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 366 + CD_Lyso_45 O_Lyso_46 1 0.000000e+00 4.698712e-07 ; 0.296937 -4.698712e-07 0.000000e+00 2.416606e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 367 + CD_Lyso_45 N_Lyso_47 1 0.000000e+00 1.627209e-06 ; 0.329322 -1.627209e-06 0.000000e+00 2.415130e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 368 + CD_Lyso_45 CA_Lyso_47 1 0.000000e+00 6.039394e-06 ; 0.367352 -6.039394e-06 0.000000e+00 1.591120e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 369 + CD_Lyso_45 CB_Lyso_47 1 0.000000e+00 4.047005e-06 ; 0.355299 -4.047005e-06 0.000000e+00 1.646724e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 370 + CD_Lyso_45 CG_Lyso_47 1 0.000000e+00 1.100907e-06 ; 0.318771 -1.100907e-06 0.000000e+00 1.008898e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 371 + CD_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.055457e-07 ; 0.293317 -4.055457e-07 0.000000e+00 9.419080e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 355 372 + CD_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.055457e-07 ; 0.293317 -4.055457e-07 0.000000e+00 9.419080e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 355 373 + CD_Lyso_45 C_Lyso_47 1 0.000000e+00 2.805529e-06 ; 0.344615 -2.805529e-06 0.000000e+00 2.426195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 374 + CD_Lyso_45 O_Lyso_47 1 0.000000e+00 5.331878e-07 ; 0.300082 -5.331878e-07 0.000000e+00 9.800817e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 375 CD_Lyso_45 CA_Lyso_48 1 4.659735e-03 6.390839e-05 ; 0.489252 8.493852e-02 1.632325e-02 3.184035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 377 CD_Lyso_45 CB_Lyso_48 1 6.246064e-03 3.943277e-05 ; 0.429908 2.473406e-01 3.518331e-01 3.015212e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 378 CD_Lyso_45 CG_Lyso_48 1 4.692463e-03 2.794090e-05 ; 0.425736 1.970159e-01 1.900212e-01 4.288895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 379 CD_Lyso_45 CD_Lyso_48 1 2.738605e-03 7.947667e-06 ; 0.377675 2.359169e-01 5.110608e-01 5.456595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 380 CD_Lyso_45 CE_Lyso_48 1 1.069685e-03 1.446188e-06 ; 0.332528 1.978003e-01 3.719675e-01 8.269767e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 381 CD_Lyso_45 NZ_Lyso_48 1 5.242181e-04 3.581998e-07 ; 0.296781 1.917956e-01 3.021334e-01 7.539947e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 355 382 - CD_Lyso_45 N_Lyso_49 1 0.000000e+00 1.977102e-06 ; 0.334710 -1.977102e-06 1.884150e-04 2.371675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 385 CD_Lyso_45 CA_Lyso_49 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.269982e-03 2.568433e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 386 CD_Lyso_45 CB_Lyso_49 1 0.000000e+00 5.573292e-05 ; 0.442089 -5.573292e-05 1.063937e-02 4.005942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 387 + CD_Lyso_45 CD_Lyso_50 1 0.000000e+00 4.797279e-06 ; 0.360371 -4.797279e-06 0.000000e+00 1.590060e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 395 OE1_Lyso_45 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 356 OE1_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 357 OE1_Lyso_45 C_Lyso_45 1 1.045886e-03 2.240490e-06 ; 0.359040 1.220579e-01 3.958677e-01 3.780204e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 358 OE1_Lyso_45 O_Lyso_45 1 6.285084e-04 1.207221e-06 ; 0.352570 8.180415e-02 5.414338e-01 1.121787e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 359 - OE1_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 367 - OE1_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 372 - OE1_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 373 - OE1_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 375 + OE1_Lyso_45 N_Lyso_46 1 0.000000e+00 4.267763e-07 ; 0.294567 -4.267763e-07 0.000000e+00 1.480118e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 356 360 + OE1_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.588204e-06 ; 0.328656 -1.588204e-06 0.000000e+00 9.303397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 361 + OE1_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.715021e-06 ; 0.330767 -1.715021e-06 0.000000e+00 2.012835e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 362 + OE1_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.479789e-06 ; 0.326726 -1.479789e-06 0.000000e+00 6.041397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 363 + OE1_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 356 364 + OE1_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 356 365 + OE1_Lyso_45 C_Lyso_46 1 0.000000e+00 7.293283e-07 ; 0.308019 -7.293283e-07 0.000000e+00 2.588200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 366 + OE1_Lyso_45 O_Lyso_46 1 0.000000e+00 3.920494e-06 ; 0.354360 -3.920494e-06 0.000000e+00 4.805430e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 367 + OE1_Lyso_45 CA_Lyso_47 1 0.000000e+00 1.226226e-06 ; 0.321648 -1.226226e-06 0.000000e+00 5.823302e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 369 + OE1_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.309028e-06 ; 0.323404 -1.309028e-06 0.000000e+00 8.062355e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 370 + OE1_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.894824e-07 ; 0.310060 -7.894824e-07 0.000000e+00 4.659407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 371 + OE1_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 356 372 + OE1_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 356 373 + OE1_Lyso_45 O_Lyso_47 1 0.000000e+00 4.231653e-06 ; 0.356623 -4.231653e-06 0.000000e+00 1.864032e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 375 OE1_Lyso_45 CB_Lyso_48 1 2.262696e-03 5.337242e-06 ; 0.364851 2.398145e-01 2.104845e-01 2.084955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 378 OE1_Lyso_45 CG_Lyso_48 1 1.634502e-03 3.273388e-06 ; 0.355033 2.040392e-01 1.371836e-01 2.704905e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 379 OE1_Lyso_45 CD_Lyso_48 1 1.244834e-03 1.607885e-06 ; 0.330008 2.409395e-01 4.084814e-01 3.959570e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 380 OE1_Lyso_45 CE_Lyso_48 1 4.668999e-04 2.585158e-07 ; 0.286557 2.108145e-01 3.283214e-01 5.682350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 381 OE1_Lyso_45 NZ_Lyso_48 1 1.354608e-04 2.181028e-08 ; 0.233243 2.103323e-01 2.766900e-01 4.833392e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 356 382 - OE1_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 384 - OE1_Lyso_45 N_Lyso_49 1 0.000000e+00 4.559341e-07 ; 0.296193 -4.559341e-07 4.628900e-04 3.234600e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 356 385 + OE1_Lyso_45 O_Lyso_48 1 0.000000e+00 2.527307e-06 ; 0.341629 -2.527307e-06 0.000000e+00 1.880497e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 384 OE1_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 389 OE1_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 397 OE1_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 401 @@ -27913,17 +30669,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 357 OE2_Lyso_45 C_Lyso_45 1 1.045886e-03 2.240490e-06 ; 0.359040 1.220579e-01 3.958677e-01 3.780204e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 358 OE2_Lyso_45 O_Lyso_45 1 6.285084e-04 1.207221e-06 ; 0.352570 8.180415e-02 5.414338e-01 1.121787e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 359 - OE2_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 367 - OE2_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 372 - OE2_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 373 - OE2_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 375 + OE2_Lyso_45 N_Lyso_46 1 0.000000e+00 4.267763e-07 ; 0.294567 -4.267763e-07 0.000000e+00 1.480118e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 357 360 + OE2_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.588204e-06 ; 0.328656 -1.588204e-06 0.000000e+00 9.303397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 361 + OE2_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.715021e-06 ; 0.330767 -1.715021e-06 0.000000e+00 2.012835e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 362 + OE2_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.479789e-06 ; 0.326726 -1.479789e-06 0.000000e+00 6.041397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 363 + OE2_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 357 364 + OE2_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 357 365 + OE2_Lyso_45 C_Lyso_46 1 0.000000e+00 7.293283e-07 ; 0.308019 -7.293283e-07 0.000000e+00 2.588200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 366 + OE2_Lyso_45 O_Lyso_46 1 0.000000e+00 3.920494e-06 ; 0.354360 -3.920494e-06 0.000000e+00 4.805430e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 367 + OE2_Lyso_45 CA_Lyso_47 1 0.000000e+00 1.226226e-06 ; 0.321648 -1.226226e-06 0.000000e+00 5.823302e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 369 + OE2_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.309028e-06 ; 0.323404 -1.309028e-06 0.000000e+00 8.062355e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 370 + OE2_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.894824e-07 ; 0.310060 -7.894824e-07 0.000000e+00 4.659407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 371 + OE2_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 357 372 + OE2_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 357 373 + OE2_Lyso_45 O_Lyso_47 1 0.000000e+00 4.231653e-06 ; 0.356623 -4.231653e-06 0.000000e+00 1.864032e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 375 OE2_Lyso_45 CB_Lyso_48 1 2.262696e-03 5.337242e-06 ; 0.364851 2.398145e-01 2.104845e-01 2.084955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 378 OE2_Lyso_45 CG_Lyso_48 1 1.634502e-03 3.273388e-06 ; 0.355033 2.040392e-01 1.371836e-01 2.704905e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 379 OE2_Lyso_45 CD_Lyso_48 1 1.244834e-03 1.607885e-06 ; 0.330008 2.409395e-01 4.084814e-01 3.959570e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 380 OE2_Lyso_45 CE_Lyso_48 1 4.668999e-04 2.585158e-07 ; 0.286557 2.108145e-01 3.283214e-01 5.682350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 381 OE2_Lyso_45 NZ_Lyso_48 1 1.354608e-04 2.181028e-08 ; 0.233243 2.103323e-01 2.766900e-01 4.833392e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 357 382 - OE2_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 384 - OE2_Lyso_45 N_Lyso_49 1 0.000000e+00 4.559341e-07 ; 0.296193 -4.559341e-07 4.628900e-04 3.234600e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 357 385 + OE2_Lyso_45 O_Lyso_48 1 0.000000e+00 2.527307e-06 ; 0.341629 -2.527307e-06 0.000000e+00 1.880497e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 384 OE2_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 389 OE2_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 397 OE2_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 401 @@ -28076,13 +30841,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_45 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 1283 OE2_Lyso_45 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 1284 C_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.850816e-04 ; 0.488593 -1.850816e-04 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 363 - C_Lyso_45 CD1_Lyso_46 1 0.000000e+00 6.624436e-05 ; 0.448500 -6.624436e-05 3.409504e-01 4.578582e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 364 - C_Lyso_45 CD2_Lyso_46 1 0.000000e+00 6.624436e-05 ; 0.448500 -6.624436e-05 3.409504e-01 4.578582e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 365 + C_Lyso_45 CD1_Lyso_46 1 0.000000e+00 7.699236e-06 ; 0.374861 -7.699236e-06 0.000000e+00 6.212736e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 364 + C_Lyso_45 CD2_Lyso_46 1 0.000000e+00 7.699236e-06 ; 0.374861 -7.699236e-06 0.000000e+00 6.212736e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 365 C_Lyso_45 O_Lyso_46 1 0.000000e+00 4.398414e-06 ; 0.357773 -4.398414e-06 9.999996e-01 9.218473e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 358 367 C_Lyso_45 N_Lyso_47 1 0.000000e+00 1.284323e-06 ; 0.322891 -1.284323e-06 1.000000e+00 9.657779e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 358 368 C_Lyso_45 CA_Lyso_47 1 0.000000e+00 4.719104e-06 ; 0.359878 -4.719104e-06 9.999921e-01 8.024218e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 369 C_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.204105e-05 ; 0.389095 -1.204105e-05 4.514823e-01 1.262695e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 358 370 + C_Lyso_45 CG_Lyso_47 1 0.000000e+00 1.677870e-06 ; 0.330164 -1.677870e-06 0.000000e+00 5.604242e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 358 371 + C_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.246467e-07 ; 0.294444 -4.246467e-07 0.000000e+00 3.236641e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 358 372 + C_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.246467e-07 ; 0.294444 -4.246467e-07 0.000000e+00 3.236641e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 358 373 C_Lyso_45 C_Lyso_47 1 3.305737e-03 1.559248e-05 ; 0.409519 1.752110e-01 9.725713e-01 3.339551e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 358 374 + C_Lyso_45 O_Lyso_47 1 0.000000e+00 5.400093e-07 ; 0.300400 -5.400093e-07 0.000000e+00 3.310438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 358 375 C_Lyso_45 N_Lyso_48 1 1.793689e-03 2.808835e-06 ; 0.340771 2.863572e-01 9.999386e-01 4.044777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 358 376 C_Lyso_45 CA_Lyso_48 1 4.491010e-03 1.845775e-05 ; 0.400226 2.731803e-01 9.999991e-01 5.212425e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 377 C_Lyso_45 CB_Lyso_48 1 3.362708e-03 9.963394e-06 ; 0.378983 2.837337e-01 9.987379e-01 4.249097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 358 378 @@ -28103,8 +30872,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_45 N_Lyso_47 1 0.000000e+00 2.695622e-06 ; 0.343470 -2.695622e-06 9.983858e-01 6.618532e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 368 O_Lyso_45 CA_Lyso_47 1 0.000000e+00 5.351029e-06 ; 0.363666 -5.351029e-06 9.937941e-01 5.066846e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 359 369 O_Lyso_45 CB_Lyso_47 1 0.000000e+00 2.320062e-06 ; 0.339202 -2.320062e-06 1.693062e-03 1.360324e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 359 370 - O_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 359 372 - O_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 359 373 + O_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.996827e-07 ; 0.310391 -7.996827e-07 0.000000e+00 1.205683e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 371 + O_Lyso_45 OD1_Lyso_47 1 0.000000e+00 8.377011e-06 ; 0.377506 -8.377011e-06 0.000000e+00 2.313065e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 359 372 + O_Lyso_45 OD2_Lyso_47 1 0.000000e+00 8.377011e-06 ; 0.377506 -8.377011e-06 0.000000e+00 2.313065e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 359 373 O_Lyso_45 C_Lyso_47 1 1.841057e-03 4.318750e-06 ; 0.364515 1.962079e-01 8.663772e-01 1.986110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 374 O_Lyso_45 O_Lyso_47 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.609707e-01 7.030578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 359 375 O_Lyso_45 N_Lyso_48 1 5.796197e-04 3.016259e-07 ; 0.283610 2.784567e-01 9.984125e-01 4.701700e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 376 @@ -28118,7 +30888,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_45 N_Lyso_49 1 3.613013e-04 9.599101e-08 ; 0.253548 3.399762e-01 9.995412e-01 2.796425e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 385 O_Lyso_45 CA_Lyso_49 1 1.878659e-03 2.595147e-06 ; 0.333723 3.399960e-01 9.999237e-01 9.026125e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 359 386 O_Lyso_45 CB_Lyso_49 1 8.757581e-04 5.639354e-07 ; 0.293860 3.400000e-01 1.000000e+00 1.030542e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 359 387 - O_Lyso_45 C_Lyso_49 1 0.000000e+00 1.006891e-06 ; 0.316409 -1.006891e-06 3.470000e-04 5.087500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 388 O_Lyso_45 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 389 O_Lyso_45 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 397 O_Lyso_45 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 401 @@ -28274,25 +31043,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_46 CD2_Lyso_46 1 0.000000e+00 4.288179e-05 ; 0.432536 -4.288179e-05 1.000000e+00 9.959586e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 360 365 N_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.100875e-06 ; 0.355691 -4.100875e-06 9.999864e-01 9.999576e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 369 N_Lyso_46 CB_Lyso_47 1 0.000000e+00 5.585105e-06 ; 0.364966 -5.585105e-06 5.433467e-01 1.559306e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 360 370 + N_Lyso_46 CG_Lyso_47 1 0.000000e+00 8.088599e-07 ; 0.310687 -8.088599e-07 0.000000e+00 2.946588e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 360 371 + N_Lyso_46 OD1_Lyso_47 1 0.000000e+00 2.217978e-07 ; 0.278931 -2.217978e-07 0.000000e+00 1.744747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 360 372 + N_Lyso_46 OD2_Lyso_47 1 0.000000e+00 2.217978e-07 ; 0.278931 -2.217978e-07 0.000000e+00 1.744747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 360 373 N_Lyso_46 C_Lyso_47 1 2.355483e-03 1.165691e-05 ; 0.412810 1.189916e-01 4.439804e-01 4.497329e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 360 374 + N_Lyso_46 O_Lyso_47 1 0.000000e+00 2.509887e-07 ; 0.281820 -2.509887e-07 0.000000e+00 2.410038e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 360 375 N_Lyso_46 N_Lyso_48 1 3.448665e-03 1.052375e-05 ; 0.380849 2.825344e-01 8.227356e-01 3.582022e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 360 376 N_Lyso_46 CA_Lyso_48 1 1.244499e-02 1.238010e-04 ; 0.463755 3.127554e-01 7.812925e-01 1.901627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 377 N_Lyso_46 CB_Lyso_48 1 6.670497e-03 5.170188e-05 ; 0.444861 2.151543e-01 9.050409e-02 8.003850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 360 378 + N_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.578154e-06 ; 0.328483 -1.578154e-06 0.000000e+00 1.958410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 360 382 N_Lyso_46 N_Lyso_49 1 3.059853e-03 1.188071e-05 ; 0.396452 1.970148e-01 6.383762e-02 2.131250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 360 385 N_Lyso_46 CA_Lyso_49 1 1.238667e-02 1.376775e-04 ; 0.472409 2.786035e-01 3.068395e-01 2.085125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 386 N_Lyso_46 CB_Lyso_49 1 7.025229e-03 3.896736e-05 ; 0.420733 3.166359e-01 6.378910e-01 7.352400e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 360 387 CA_Lyso_46 CB_Lyso_47 1 0.000000e+00 4.431028e-05 ; 0.433719 -4.431028e-05 9.999900e-01 9.999984e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 370 CA_Lyso_46 CG_Lyso_47 1 0.000000e+00 3.019765e-05 ; 0.420079 -3.019765e-05 9.904962e-01 7.578808e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 371 - CA_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.140121e-05 ; 0.387328 -1.140121e-05 5.717612e-01 2.899372e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 372 - CA_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.140121e-05 ; 0.387328 -1.140121e-05 5.717612e-01 2.899372e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 373 + CA_Lyso_46 OD1_Lyso_47 1 0.000000e+00 3.375215e-06 ; 0.349965 -3.375215e-06 0.000000e+00 2.861857e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 372 + CA_Lyso_46 OD2_Lyso_47 1 0.000000e+00 3.375215e-06 ; 0.349965 -3.375215e-06 0.000000e+00 2.861857e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 373 CA_Lyso_46 C_Lyso_47 1 0.000000e+00 9.696372e-06 ; 0.382136 -9.696372e-06 9.999983e-01 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 374 CA_Lyso_46 O_Lyso_47 1 0.000000e+00 4.976714e-05 ; 0.437937 -4.976714e-05 1.305383e-01 7.699634e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 361 375 CA_Lyso_46 N_Lyso_48 1 0.000000e+00 3.982419e-06 ; 0.354823 -3.982419e-06 9.999804e-01 4.468266e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 361 376 CA_Lyso_46 CA_Lyso_48 1 0.000000e+00 2.168475e-05 ; 0.408645 -2.168475e-05 9.999887e-01 4.484893e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 377 CA_Lyso_46 CB_Lyso_48 1 7.592659e-03 1.466906e-04 ; 0.518006 9.824840e-02 8.571567e-01 1.294199e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 378 CA_Lyso_46 CG_Lyso_48 1 0.000000e+00 2.338991e-04 ; 0.498218 -2.338991e-04 1.465151e-02 1.195892e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 379 - CA_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.804840e-05 ; 0.417502 -2.804840e-05 1.920125e-04 3.511848e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 380 + CA_Lyso_46 CD_Lyso_48 1 0.000000e+00 1.824803e-05 ; 0.402811 -1.824803e-05 1.920125e-04 3.511848e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 380 + CA_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.933468e-05 ; 0.404757 -1.933468e-05 0.000000e+00 3.615343e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 381 + CA_Lyso_46 NZ_Lyso_48 1 0.000000e+00 8.888690e-06 ; 0.379376 -8.888690e-06 0.000000e+00 2.264611e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 361 382 CA_Lyso_46 C_Lyso_48 1 8.152505e-03 9.787998e-05 ; 0.478520 1.697572e-01 9.288961e-01 3.542507e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 383 + CA_Lyso_46 O_Lyso_48 1 0.000000e+00 2.567475e-06 ; 0.342078 -2.567475e-06 0.000000e+00 3.826050e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 361 384 CA_Lyso_46 N_Lyso_49 1 4.287779e-03 1.684245e-05 ; 0.397218 2.728976e-01 9.999992e-01 5.240857e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 361 385 CA_Lyso_46 CA_Lyso_49 1 6.333123e-03 4.977931e-05 ; 0.445901 2.014313e-01 1.000000e+00 2.073214e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 386 CA_Lyso_46 CB_Lyso_49 1 2.663332e-03 8.361486e-06 ; 0.382657 2.120836e-01 9.999985e-01 1.688973e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 387 @@ -28307,9 +31084,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_46 CB_Lyso_54 1 2.163086e-02 3.443402e-04 ; 0.501555 3.397034e-01 9.943094e-01 5.148750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 423 CA_Lyso_46 OG1_Lyso_54 1 5.772121e-03 2.478505e-05 ; 0.403158 3.360634e-01 9.270473e-01 4.974500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 361 424 CA_Lyso_46 CG2_Lyso_54 1 1.419310e-02 1.490860e-04 ; 0.467979 3.377982e-01 9.585164e-01 8.608750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 425 - CA_Lyso_46 CA_Lyso_56 1 0.000000e+00 3.676843e-05 ; 0.427028 -3.676843e-05 5.201200e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 437 CA_Lyso_46 CG2_Lyso_58 1 6.916924e-03 1.449963e-04 ; 0.525098 8.249145e-02 7.047065e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 451 - CA_Lyso_46 CG_Lyso_66 1 0.000000e+00 8.528148e-05 ; 0.458041 -8.528148e-05 2.012150e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 514 CA_Lyso_46 CD1_Lyso_66 1 9.413864e-03 1.770032e-04 ; 0.515666 1.251684e-01 1.601985e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 515 CA_Lyso_46 CD2_Lyso_66 1 9.413864e-03 1.770032e-04 ; 0.515666 1.251684e-01 1.601985e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 516 CB_Lyso_46 CA_Lyso_47 1 0.000000e+00 2.819219e-05 ; 0.417680 -2.819219e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 369 @@ -28318,6 +31093,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_46 OD1_Lyso_47 1 2.089339e-03 9.268576e-06 ; 0.405354 1.177457e-01 3.267149e-01 3.389781e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 362 372 CB_Lyso_46 OD2_Lyso_47 1 2.089339e-03 9.268576e-06 ; 0.405354 1.177457e-01 3.267149e-01 3.389781e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 362 373 CB_Lyso_46 C_Lyso_47 1 0.000000e+00 8.574389e-05 ; 0.458248 -8.574389e-05 4.754168e-02 6.918913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 374 + CB_Lyso_46 O_Lyso_47 1 0.000000e+00 2.104639e-06 ; 0.336458 -2.104639e-06 0.000000e+00 3.410898e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 362 375 + CB_Lyso_46 N_Lyso_48 1 0.000000e+00 3.489168e-06 ; 0.350935 -3.489168e-06 0.000000e+00 1.256095e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 362 376 + CB_Lyso_46 CA_Lyso_48 1 0.000000e+00 2.846812e-05 ; 0.418020 -2.846812e-05 0.000000e+00 1.642944e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 377 + CB_Lyso_46 CB_Lyso_48 1 0.000000e+00 1.291308e-05 ; 0.391368 -1.291308e-05 0.000000e+00 8.585466e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 378 + CB_Lyso_46 CG_Lyso_48 1 0.000000e+00 1.588697e-05 ; 0.398187 -1.588697e-05 0.000000e+00 7.975132e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 379 + CB_Lyso_46 CD_Lyso_48 1 0.000000e+00 1.138672e-05 ; 0.387287 -1.138672e-05 0.000000e+00 4.326322e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 380 + CB_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.329731e-05 ; 0.392326 -1.329731e-05 0.000000e+00 4.627052e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 381 + CB_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.007836e-05 ; 0.383368 -1.007836e-05 0.000000e+00 2.674793e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 362 382 + CB_Lyso_46 C_Lyso_48 1 0.000000e+00 4.148323e-06 ; 0.356032 -4.148323e-06 0.000000e+00 4.087982e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 383 + CB_Lyso_46 O_Lyso_48 1 0.000000e+00 2.706031e-06 ; 0.343580 -2.706031e-06 0.000000e+00 4.837455e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 362 384 + CB_Lyso_46 N_Lyso_49 1 0.000000e+00 1.513447e-06 ; 0.327339 -1.513447e-06 0.000000e+00 8.057732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 362 385 CB_Lyso_46 CA_Lyso_49 1 0.000000e+00 1.543931e-04 ; 0.481267 -1.543931e-04 9.430181e-02 2.903121e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 386 CB_Lyso_46 CB_Lyso_49 1 7.340522e-03 8.710547e-05 ; 0.477588 1.546495e-01 4.195140e-01 2.139661e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 387 CB_Lyso_46 CB_Lyso_50 1 2.494756e-02 5.479527e-04 ; 0.529199 2.839573e-01 3.401364e-01 1.083100e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 392 @@ -28327,10 +31113,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_46 OG1_Lyso_54 1 1.820290e-03 2.437268e-06 ; 0.331992 3.398738e-01 9.975751e-01 4.858250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 362 424 CB_Lyso_46 CG2_Lyso_54 1 9.257519e-03 6.333564e-05 ; 0.435705 3.382837e-01 9.675136e-01 2.216575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 425 CB_Lyso_46 CA_Lyso_56 1 1.547479e-02 1.908293e-04 ; 0.480659 3.137218e-01 6.031065e-01 2.501500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 437 - CB_Lyso_46 C_Lyso_56 1 0.000000e+00 8.246042e-06 ; 0.377011 -8.246042e-06 1.999325e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 438 CB_Lyso_46 CG2_Lyso_58 1 1.305045e-02 1.758367e-04 ; 0.487806 2.421482e-01 1.521442e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 451 - CB_Lyso_46 CD1_Lyso_66 1 0.000000e+00 1.280442e-05 ; 0.391093 -1.280442e-05 6.946725e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 515 - CB_Lyso_46 CD2_Lyso_66 1 0.000000e+00 1.280442e-05 ; 0.391093 -1.280442e-05 6.946725e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 516 CG_Lyso_46 O_Lyso_46 1 0.000000e+00 2.497597e-06 ; 0.341293 -2.497597e-06 1.000000e+00 9.993745e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 367 CG_Lyso_46 N_Lyso_47 1 0.000000e+00 9.544702e-06 ; 0.381634 -9.544702e-06 1.000000e+00 9.999846e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 368 CG_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.358530e-05 ; 0.433123 -4.358530e-05 9.999890e-01 9.927540e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 369 @@ -28339,6 +31122,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 OD1_Lyso_47 1 3.780022e-03 2.226758e-05 ; 0.424975 1.604190e-01 3.709155e-01 1.693004e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 363 372 CG_Lyso_46 OD2_Lyso_47 1 3.780022e-03 2.226758e-05 ; 0.424975 1.604190e-01 3.709155e-01 1.693004e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 363 373 CG_Lyso_46 C_Lyso_47 1 0.000000e+00 2.566109e-04 ; 0.502080 -2.566109e-04 9.922842e-03 2.596878e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 374 + CG_Lyso_46 O_Lyso_47 1 0.000000e+00 6.884882e-06 ; 0.371385 -6.884882e-06 0.000000e+00 2.204286e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 375 + CG_Lyso_46 N_Lyso_48 1 0.000000e+00 6.570909e-06 ; 0.369944 -6.570909e-06 0.000000e+00 6.354010e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 376 + CG_Lyso_46 CA_Lyso_48 1 0.000000e+00 5.816248e-05 ; 0.443663 -5.816248e-05 0.000000e+00 1.551694e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 377 + CG_Lyso_46 CB_Lyso_48 1 0.000000e+00 2.940471e-05 ; 0.419149 -2.940471e-05 0.000000e+00 7.542915e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 378 + CG_Lyso_46 CG_Lyso_48 1 0.000000e+00 2.800360e-05 ; 0.417447 -2.800360e-05 0.000000e+00 7.136888e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 379 + CG_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.290354e-05 ; 0.410511 -2.290354e-05 0.000000e+00 4.766616e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 380 + CG_Lyso_46 CE_Lyso_48 1 0.000000e+00 2.633321e-05 ; 0.415313 -2.633321e-05 0.000000e+00 4.778839e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 381 + CG_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.214959e-05 ; 0.389386 -1.214959e-05 0.000000e+00 2.763499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 363 382 + CG_Lyso_46 C_Lyso_48 1 0.000000e+00 8.059580e-06 ; 0.376293 -8.059580e-06 0.000000e+00 2.094903e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 383 + CG_Lyso_46 O_Lyso_48 1 0.000000e+00 6.033759e-06 ; 0.367324 -6.033759e-06 0.000000e+00 3.113686e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 384 + CG_Lyso_46 N_Lyso_49 1 0.000000e+00 8.873389e-06 ; 0.379321 -8.873389e-06 0.000000e+00 4.422372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 385 CG_Lyso_46 CA_Lyso_49 1 1.716782e-02 5.361086e-04 ; 0.561164 1.374414e-01 3.478994e-01 2.470926e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 386 CG_Lyso_46 CB_Lyso_49 1 1.076763e-02 1.604801e-04 ; 0.496078 1.806172e-01 6.232769e-01 1.928717e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 387 CG_Lyso_46 N_Lyso_50 1 6.090297e-03 7.094539e-05 ; 0.476118 1.307052e-01 1.782087e-02 1.974025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 390 @@ -28347,14 +31141,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 CG1_Lyso_50 1 3.968348e-03 1.432158e-05 ; 0.391649 2.748960e-01 9.777111e-01 4.930740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 393 CG_Lyso_46 CG2_Lyso_50 1 7.359018e-03 7.425478e-05 ; 0.464855 1.823288e-01 1.204913e-01 3.607770e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 394 CG_Lyso_46 CD_Lyso_50 1 1.062553e-02 1.129636e-04 ; 0.468919 2.498633e-01 7.946016e-01 6.487072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 395 - CG_Lyso_46 N_Lyso_54 1 0.000000e+00 1.252498e-05 ; 0.390374 -1.252498e-05 2.004000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 421 CG_Lyso_46 CA_Lyso_54 1 2.283132e-02 3.833704e-04 ; 0.506036 3.399253e-01 9.985630e-01 7.246250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 422 CG_Lyso_46 CB_Lyso_54 1 3.534752e-03 9.187111e-06 ; 0.370797 3.400000e-01 1.000000e+00 5.777250e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 423 CG_Lyso_46 OG1_Lyso_54 1 1.033378e-03 7.852010e-07 ; 0.302079 3.399990e-01 9.999815e-01 1.417625e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 363 424 CG_Lyso_46 CG2_Lyso_54 1 3.040988e-03 6.799744e-06 ; 0.361615 3.399983e-01 9.999676e-01 8.413650e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 425 CG_Lyso_46 C_Lyso_54 1 7.100453e-03 1.061696e-04 ; 0.496347 1.187168e-01 1.414954e-02 1.652000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 426 - CG_Lyso_46 O_Lyso_54 1 0.000000e+00 8.944982e-06 ; 0.379576 -8.944982e-06 7.600000e-07 2.762750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 427 - CG_Lyso_46 CA_Lyso_55 1 0.000000e+00 6.816195e-05 ; 0.449568 -6.816195e-05 1.110885e-03 1.177525e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 429 CG_Lyso_46 N_Lyso_56 1 1.142731e-02 1.142800e-04 ; 0.464164 2.856654e-01 3.515017e-01 1.932500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 436 CG_Lyso_46 CA_Lyso_56 1 1.197708e-02 1.059837e-04 ; 0.454794 3.383783e-01 9.692769e-01 7.395000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 437 CG_Lyso_46 C_Lyso_56 1 1.369094e-02 1.435701e-04 ; 0.467848 3.263945e-01 7.696609e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 438 @@ -28362,7 +31153,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 N_Lyso_57 1 1.010304e-02 1.069359e-04 ; 0.468574 2.386276e-01 1.421785e-01 7.607500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 440 CG_Lyso_46 CA_Lyso_57 1 3.534098e-02 1.029714e-03 ; 0.554719 3.032358e-01 4.929044e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 441 CG_Lyso_46 C_Lyso_57 1 1.006851e-02 1.451391e-04 ; 0.493329 1.746166e-01 4.148543e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 445 - CG_Lyso_46 N_Lyso_58 1 0.000000e+00 7.975760e-06 ; 0.375965 -7.975760e-06 1.019302e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 447 CG_Lyso_46 CA_Lyso_58 1 3.629497e-02 1.132237e-03 ; 0.561068 2.908678e-01 3.885114e-01 4.242000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 448 CG_Lyso_46 CB_Lyso_58 1 2.277445e-02 3.814954e-04 ; 0.505833 3.398964e-01 9.980093e-01 5.000000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 449 CG_Lyso_46 CG1_Lyso_58 1 2.109724e-02 3.636693e-04 ; 0.508253 3.059740e-01 5.195717e-01 4.122250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 450 @@ -28375,8 +31165,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 O_Lyso_46 1 3.669782e-04 3.678806e-07 ; 0.316357 9.151948e-02 1.000000e+00 1.718598e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 367 CD1_Lyso_46 N_Lyso_47 1 0.000000e+00 4.743243e-05 ; 0.436187 -4.743243e-05 3.340331e-01 5.249697e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 368 CD1_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.180144e-04 ; 0.470610 -1.180144e-04 4.889791e-01 2.610432e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 369 - CD1_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 372 - CD1_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 373 + CD1_Lyso_46 CB_Lyso_47 1 0.000000e+00 6.056622e-06 ; 0.367440 -6.056622e-06 0.000000e+00 2.142323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 370 + CD1_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.973733e-06 ; 0.334663 -1.973733e-06 0.000000e+00 9.114330e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 371 + CD1_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 372 + CD1_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 373 + CD1_Lyso_46 C_Lyso_47 1 0.000000e+00 3.376818e-06 ; 0.349979 -3.376818e-06 0.000000e+00 2.824468e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 374 + CD1_Lyso_46 O_Lyso_47 1 0.000000e+00 2.875047e-06 ; 0.345319 -2.875047e-06 0.000000e+00 7.656310e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 375 + CD1_Lyso_46 N_Lyso_48 1 0.000000e+00 1.367614e-06 ; 0.324586 -1.367614e-06 0.000000e+00 1.011997e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 376 + CD1_Lyso_46 CA_Lyso_48 1 0.000000e+00 1.476252e-05 ; 0.395758 -1.476252e-05 0.000000e+00 2.588162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 377 + CD1_Lyso_46 CB_Lyso_48 1 0.000000e+00 8.840739e-06 ; 0.379205 -8.840739e-06 0.000000e+00 2.172802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 378 + CD1_Lyso_46 CG_Lyso_48 1 0.000000e+00 7.967723e-06 ; 0.375934 -7.967723e-06 0.000000e+00 2.217340e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 379 + CD1_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.185610e-05 ; 0.388593 -1.185610e-05 0.000000e+00 2.336874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 381 + CD1_Lyso_46 NZ_Lyso_48 1 0.000000e+00 6.239218e-06 ; 0.368350 -6.239218e-06 0.000000e+00 1.677985e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 364 382 + CD1_Lyso_46 C_Lyso_48 1 0.000000e+00 1.896717e-06 ; 0.333555 -1.896717e-06 0.000000e+00 5.799465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 383 + CD1_Lyso_46 O_Lyso_48 1 0.000000e+00 2.575004e-06 ; 0.342162 -2.575004e-06 0.000000e+00 1.440871e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 384 + CD1_Lyso_46 N_Lyso_49 1 0.000000e+00 2.768681e-06 ; 0.344236 -2.768681e-06 0.000000e+00 1.532177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 385 CD1_Lyso_46 CA_Lyso_49 1 1.165927e-02 1.966584e-04 ; 0.506415 1.728106e-01 3.786910e-01 1.361795e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 386 CD1_Lyso_46 CB_Lyso_49 1 4.969659e-03 2.835010e-05 ; 0.422706 2.177903e-01 8.085815e-01 1.223647e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 387 CD1_Lyso_46 N_Lyso_50 1 4.182440e-03 2.808899e-05 ; 0.434361 1.556910e-01 2.882269e-02 3.745750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 390 @@ -28390,8 +31193,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 OG1_Lyso_54 1 8.275721e-04 5.037013e-07 ; 0.291113 3.399215e-01 9.984901e-01 2.606525e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 364 424 CD1_Lyso_46 CG2_Lyso_54 1 4.778226e-03 1.679949e-05 ; 0.389946 3.397641e-01 9.954704e-01 8.348875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 425 CD1_Lyso_46 C_Lyso_54 1 6.160107e-03 5.155081e-05 ; 0.450583 1.840268e-01 4.972061e-02 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 426 - CD1_Lyso_46 O_Lyso_54 1 0.000000e+00 1.525951e-06 ; 0.327563 -1.525951e-06 1.309617e-03 6.976500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 427 - CD1_Lyso_46 N_Lyso_55 1 0.000000e+00 3.957567e-06 ; 0.354638 -3.957567e-06 7.950500e-05 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 428 CD1_Lyso_46 CA_Lyso_55 1 1.190381e-02 2.375308e-04 ; 0.520802 1.491394e-01 2.540876e-02 5.985500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 429 CD1_Lyso_46 C_Lyso_55 1 5.575964e-03 4.939964e-05 ; 0.454884 1.573461e-01 2.975547e-02 2.486250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 434 CD1_Lyso_46 N_Lyso_56 1 3.747564e-03 1.052693e-05 ; 0.375629 3.335310e-01 8.829553e-01 2.502500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 436 @@ -28408,7 +31209,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 CG1_Lyso_58 1 1.022401e-02 8.633076e-05 ; 0.451257 3.027030e-01 4.878762e-01 1.166000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 450 CD1_Lyso_46 CG2_Lyso_58 1 2.591405e-03 4.937784e-06 ; 0.352100 3.399995e-01 9.999911e-01 7.972250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 451 CD1_Lyso_46 CD_Lyso_58 1 7.586007e-03 4.350247e-05 ; 0.423074 3.307139e-01 8.363666e-01 3.148125e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 452 - CD1_Lyso_46 CB_Lyso_66 1 0.000000e+00 1.630934e-05 ; 0.399058 -1.630934e-05 9.490500e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 513 CD1_Lyso_46 CG_Lyso_66 1 1.488584e-02 1.831810e-04 ; 0.480490 3.024169e-01 4.851985e-01 2.754250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 514 CD1_Lyso_46 CD1_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 515 CD1_Lyso_46 CD2_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 516 @@ -28416,8 +31216,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 O_Lyso_46 1 3.669782e-04 3.678806e-07 ; 0.316357 9.151948e-02 1.000000e+00 1.718598e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 367 CD2_Lyso_46 N_Lyso_47 1 0.000000e+00 4.743243e-05 ; 0.436187 -4.743243e-05 3.340331e-01 5.249697e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 368 CD2_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.180144e-04 ; 0.470610 -1.180144e-04 4.889791e-01 2.610432e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 369 - CD2_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 372 - CD2_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 373 + CD2_Lyso_46 CB_Lyso_47 1 0.000000e+00 6.056622e-06 ; 0.367440 -6.056622e-06 0.000000e+00 2.142323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 370 + CD2_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.973733e-06 ; 0.334663 -1.973733e-06 0.000000e+00 9.114330e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 371 + CD2_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 372 + CD2_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 373 + CD2_Lyso_46 C_Lyso_47 1 0.000000e+00 3.376818e-06 ; 0.349979 -3.376818e-06 0.000000e+00 2.824468e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 374 + CD2_Lyso_46 O_Lyso_47 1 0.000000e+00 2.875047e-06 ; 0.345319 -2.875047e-06 0.000000e+00 7.656310e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 375 + CD2_Lyso_46 N_Lyso_48 1 0.000000e+00 1.367614e-06 ; 0.324586 -1.367614e-06 0.000000e+00 1.011997e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 376 + CD2_Lyso_46 CA_Lyso_48 1 0.000000e+00 1.476252e-05 ; 0.395758 -1.476252e-05 0.000000e+00 2.588162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 377 + CD2_Lyso_46 CB_Lyso_48 1 0.000000e+00 8.840739e-06 ; 0.379205 -8.840739e-06 0.000000e+00 2.172802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 378 + CD2_Lyso_46 CG_Lyso_48 1 0.000000e+00 7.967723e-06 ; 0.375934 -7.967723e-06 0.000000e+00 2.217340e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 379 + CD2_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.185610e-05 ; 0.388593 -1.185610e-05 0.000000e+00 2.336874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 381 + CD2_Lyso_46 NZ_Lyso_48 1 0.000000e+00 6.239218e-06 ; 0.368350 -6.239218e-06 0.000000e+00 1.677985e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 365 382 + CD2_Lyso_46 C_Lyso_48 1 0.000000e+00 1.896717e-06 ; 0.333555 -1.896717e-06 0.000000e+00 5.799465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 383 + CD2_Lyso_46 O_Lyso_48 1 0.000000e+00 2.575004e-06 ; 0.342162 -2.575004e-06 0.000000e+00 1.440871e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 384 + CD2_Lyso_46 N_Lyso_49 1 0.000000e+00 2.768681e-06 ; 0.344236 -2.768681e-06 0.000000e+00 1.532177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 385 CD2_Lyso_46 CA_Lyso_49 1 1.165927e-02 1.966584e-04 ; 0.506415 1.728106e-01 3.786910e-01 1.361795e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 386 CD2_Lyso_46 CB_Lyso_49 1 4.969659e-03 2.835010e-05 ; 0.422706 2.177903e-01 8.085815e-01 1.223647e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 387 CD2_Lyso_46 N_Lyso_50 1 4.182440e-03 2.808899e-05 ; 0.434361 1.556910e-01 2.882269e-02 3.745750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 390 @@ -28431,8 +31244,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 OG1_Lyso_54 1 8.275721e-04 5.037013e-07 ; 0.291113 3.399215e-01 9.984901e-01 2.606525e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 365 424 CD2_Lyso_46 CG2_Lyso_54 1 4.778226e-03 1.679949e-05 ; 0.389946 3.397641e-01 9.954704e-01 8.348875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 425 CD2_Lyso_46 C_Lyso_54 1 6.160107e-03 5.155081e-05 ; 0.450583 1.840268e-01 4.972061e-02 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 426 - CD2_Lyso_46 O_Lyso_54 1 0.000000e+00 1.525951e-06 ; 0.327563 -1.525951e-06 1.309617e-03 6.976500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 427 - CD2_Lyso_46 N_Lyso_55 1 0.000000e+00 3.957567e-06 ; 0.354638 -3.957567e-06 7.950500e-05 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 428 CD2_Lyso_46 CA_Lyso_55 1 1.190381e-02 2.375308e-04 ; 0.520802 1.491394e-01 2.540876e-02 5.985500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 429 CD2_Lyso_46 C_Lyso_55 1 5.575964e-03 4.939964e-05 ; 0.454884 1.573461e-01 2.975547e-02 2.486250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 434 CD2_Lyso_46 N_Lyso_56 1 3.747564e-03 1.052693e-05 ; 0.375629 3.335310e-01 8.829553e-01 2.502500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 436 @@ -28449,19 +31260,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 CG1_Lyso_58 1 1.022401e-02 8.633076e-05 ; 0.451257 3.027030e-01 4.878762e-01 1.166000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 450 CD2_Lyso_46 CG2_Lyso_58 1 2.591405e-03 4.937784e-06 ; 0.352100 3.399995e-01 9.999911e-01 7.972250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 451 CD2_Lyso_46 CD_Lyso_58 1 7.586007e-03 4.350247e-05 ; 0.423074 3.307139e-01 8.363666e-01 3.148125e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 452 - CD2_Lyso_46 CB_Lyso_66 1 0.000000e+00 1.630934e-05 ; 0.399058 -1.630934e-05 9.490500e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 513 CD2_Lyso_46 CG_Lyso_66 1 1.488584e-02 1.831810e-04 ; 0.480490 3.024169e-01 4.851985e-01 2.754250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 514 CD2_Lyso_46 CD1_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 515 - CD2_Lyso_46 CD2_Lyso_66 1 4.902206e-03 2.163978e-05 ; 0.405020 2.776325e-01 3.011595e-01 2.501500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 516 + CD2_Lyso_46 CD2_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 516 C_Lyso_46 CG_Lyso_47 1 0.000000e+00 8.975580e-06 ; 0.379684 -8.975580e-06 9.999827e-01 9.210258e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 366 371 - C_Lyso_46 OD1_Lyso_47 1 0.000000e+00 4.937208e-06 ; 0.361235 -4.937208e-06 9.369519e-01 3.454685e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 372 - C_Lyso_46 OD2_Lyso_47 1 0.000000e+00 4.937208e-06 ; 0.361235 -4.937208e-06 9.369519e-01 3.454685e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 373 + C_Lyso_46 OD1_Lyso_47 1 0.000000e+00 9.527632e-07 ; 0.314955 -9.527632e-07 0.000000e+00 3.438526e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 372 + C_Lyso_46 OD2_Lyso_47 1 0.000000e+00 9.527632e-07 ; 0.314955 -9.527632e-07 0.000000e+00 3.438526e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 373 C_Lyso_46 O_Lyso_47 1 0.000000e+00 5.563754e-06 ; 0.364850 -5.563754e-06 9.999822e-01 9.495330e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 366 375 C_Lyso_46 N_Lyso_48 1 0.000000e+00 1.051089e-06 ; 0.317544 -1.051089e-06 9.999789e-01 9.790404e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 366 376 C_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.972873e-06 ; 0.354752 -3.972873e-06 9.999866e-01 8.797690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 366 377 C_Lyso_46 CB_Lyso_48 1 0.000000e+00 1.282485e-05 ; 0.391145 -1.282485e-05 6.649029e-01 2.408952e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 378 C_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.976375e-06 ; 0.361473 -4.976375e-06 3.243932e-03 1.882621e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 379 + C_Lyso_46 CD_Lyso_48 1 0.000000e+00 3.694366e-06 ; 0.352610 -3.694366e-06 0.000000e+00 3.332381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 380 + C_Lyso_46 CE_Lyso_48 1 0.000000e+00 3.385275e-06 ; 0.350052 -3.385275e-06 0.000000e+00 2.293335e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 381 + C_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.550883e-06 ; 0.328006 -1.550883e-06 0.000000e+00 1.767408e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 366 382 C_Lyso_46 C_Lyso_48 1 2.465859e-03 1.000018e-05 ; 0.399337 1.520088e-01 9.974317e-01 5.352417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 366 383 + C_Lyso_46 O_Lyso_48 1 0.000000e+00 5.448694e-07 ; 0.300624 -5.448694e-07 0.000000e+00 3.695041e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 366 384 C_Lyso_46 N_Lyso_49 1 1.433157e-03 2.107708e-06 ; 0.337225 2.436222e-01 1.000000e+00 9.205682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 366 385 C_Lyso_46 CA_Lyso_49 1 3.706955e-03 1.576833e-05 ; 0.402527 2.178657e-01 1.000000e+00 1.511132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 366 386 C_Lyso_46 CB_Lyso_49 1 2.881581e-03 9.012357e-06 ; 0.382415 2.303368e-01 9.981514e-01 1.186529e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 366 387 @@ -28478,15 +31292,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_46 CG2_Lyso_54 1 3.900305e-03 1.122308e-05 ; 0.377140 3.388637e-01 9.783720e-01 2.499250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 366 425 O_Lyso_46 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 367 O_Lyso_46 CB_Lyso_47 1 0.000000e+00 3.140369e-05 ; 0.421452 -3.140369e-05 1.000000e+00 9.998885e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 370 - O_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.310128e-06 ; 0.323427 -1.310128e-06 2.016425e-04 2.111887e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 371 - O_Lyso_46 OD1_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 7.111419e-01 3.295984e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 372 - O_Lyso_46 OD2_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 7.111419e-01 3.295984e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 373 + O_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.061569e-06 ; 0.317806 -1.061569e-06 2.016425e-04 2.111887e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 371 + O_Lyso_46 OD1_Lyso_47 1 0.000000e+00 6.070584e-06 ; 0.367510 -6.070584e-06 0.000000e+00 3.293181e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 372 + O_Lyso_46 OD2_Lyso_47 1 0.000000e+00 6.070584e-06 ; 0.367510 -6.070584e-06 0.000000e+00 3.293181e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 373 O_Lyso_46 C_Lyso_47 1 0.000000e+00 4.861584e-07 ; 0.297782 -4.861584e-07 1.000000e+00 9.965660e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 374 O_Lyso_46 O_Lyso_47 1 0.000000e+00 2.573555e-06 ; 0.342146 -2.573555e-06 1.000000e+00 9.656965e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 375 O_Lyso_46 N_Lyso_48 1 0.000000e+00 1.430799e-06 ; 0.325810 -1.430799e-06 1.000000e+00 8.006853e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 376 O_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.275736e-06 ; 0.349094 -3.275736e-06 9.999807e-01 6.501703e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 367 377 O_Lyso_46 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.319647e-03 2.593118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 378 - O_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.568273e-06 ; 0.358905 -4.568273e-06 3.793000e-04 2.398392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 379 + O_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.157074e-06 ; 0.356095 -4.157074e-06 3.793000e-04 2.398392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 379 + O_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.268813e-06 ; 0.338571 -2.268813e-06 0.000000e+00 8.052107e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 380 + O_Lyso_46 CE_Lyso_48 1 0.000000e+00 2.673438e-06 ; 0.343233 -2.673438e-06 0.000000e+00 5.842092e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 381 + O_Lyso_46 NZ_Lyso_48 1 0.000000e+00 2.765517e-06 ; 0.344203 -2.765517e-06 0.000000e+00 3.960336e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 367 382 O_Lyso_46 C_Lyso_48 1 1.130774e-03 1.930809e-06 ; 0.345722 1.655589e-01 9.908765e-01 4.096831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 383 O_Lyso_46 O_Lyso_48 1 2.096526e-03 1.146825e-05 ; 0.419759 9.581713e-02 7.019272e-01 1.110583e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 384 O_Lyso_46 N_Lyso_49 1 3.825499e-04 1.673955e-07 ; 0.275534 2.185608e-01 1.000000e+00 1.491054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 385 @@ -28501,7 +31318,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_46 CG2_Lyso_50 1 1.124538e-03 1.337471e-06 ; 0.325501 2.363763e-01 1.361507e-01 6.607050e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 367 394 O_Lyso_46 CD_Lyso_50 1 3.326188e-03 9.241372e-06 ; 0.374943 2.992933e-01 4.568941e-01 7.414150e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 367 395 O_Lyso_46 C_Lyso_50 1 2.804387e-03 1.064072e-05 ; 0.394932 1.847758e-01 5.044241e-02 5.082000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 396 - O_Lyso_46 O_Lyso_50 1 0.000000e+00 5.467769e-06 ; 0.364321 -5.467769e-06 6.627500e-06 1.864125e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 397 + O_Lyso_46 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 397 O_Lyso_46 N_Lyso_51 1 1.874664e-03 5.233805e-06 ; 0.375246 1.678686e-01 3.643367e-02 8.147000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 398 O_Lyso_46 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 401 O_Lyso_46 O_Lyso_52 1 6.993557e-03 3.887751e-05 ; 0.420888 3.145124e-01 6.123518e-01 1.471250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 412 @@ -28659,18 +31476,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_47 OD2_Lyso_47 1 0.000000e+00 8.431656e-07 ; 0.311764 -8.431656e-07 9.999991e-01 7.499336e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 368 373 N_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.699283e-06 ; 0.352649 -3.699283e-06 9.999917e-01 9.998752e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 377 N_Lyso_47 CB_Lyso_48 1 0.000000e+00 5.312028e-06 ; 0.363445 -5.312028e-06 4.941331e-01 1.770747e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 378 - N_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.004803e-06 ; 0.346592 -3.004803e-06 7.617900e-04 8.503521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 379 + N_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.646694e-06 ; 0.342946 -2.646694e-06 7.617900e-04 8.503521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 379 + N_Lyso_47 CD_Lyso_48 1 0.000000e+00 4.163539e-06 ; 0.356141 -4.163539e-06 0.000000e+00 3.430850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 380 N_Lyso_47 C_Lyso_48 1 2.536896e-03 1.271010e-05 ; 0.413658 1.265891e-01 3.707781e-01 3.244981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 368 383 + N_Lyso_47 O_Lyso_48 1 0.000000e+00 1.832118e-07 ; 0.274523 -1.832118e-07 0.000000e+00 1.101718e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 368 384 N_Lyso_47 N_Lyso_49 1 3.827375e-03 1.283087e-05 ; 0.386865 2.854211e-01 6.319524e-01 2.602725e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 385 N_Lyso_47 CA_Lyso_49 1 1.282395e-02 1.406308e-04 ; 0.471350 2.923500e-01 4.690887e-01 1.690807e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 386 - N_Lyso_47 N_Lyso_50 1 0.000000e+00 9.715959e-07 ; 0.315469 -9.715959e-07 7.014800e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 390 N_Lyso_47 CA_Lyso_50 1 7.111742e-03 8.455422e-05 ; 0.477742 1.495398e-01 2.560527e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 391 N_Lyso_47 CB_Lyso_50 1 1.222009e-02 1.200652e-04 ; 0.462797 3.109364e-01 5.716318e-01 1.826475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 392 N_Lyso_47 CG1_Lyso_50 1 5.115211e-03 3.981033e-05 ; 0.445166 1.643128e-01 3.402411e-02 2.605400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 393 N_Lyso_47 CG2_Lyso_50 1 2.108093e-03 9.519996e-06 ; 0.406560 1.167032e-01 1.361179e-02 3.181625e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 368 394 - N_Lyso_47 CD_Lyso_50 1 0.000000e+00 2.896195e-06 ; 0.345530 -2.896195e-06 9.996775e-04 3.252600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 368 395 N_Lyso_47 O_Lyso_52 1 3.016720e-03 7.745005e-06 ; 0.370039 2.937571e-01 4.107235e-01 4.400000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 368 412 - N_Lyso_47 N_Lyso_54 1 0.000000e+00 1.472201e-06 ; 0.326586 -1.472201e-06 1.663250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 421 N_Lyso_47 CA_Lyso_54 1 8.690209e-03 9.639153e-05 ; 0.472246 1.958671e-01 6.244325e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 422 N_Lyso_47 CB_Lyso_54 1 7.544460e-03 4.212731e-05 ; 0.421201 3.377789e-01 9.581612e-01 4.859250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 423 N_Lyso_47 OG1_Lyso_54 1 1.235502e-03 1.153953e-06 ; 0.312649 3.307032e-01 8.361935e-01 2.360000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 368 424 @@ -28679,13 +31495,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CG_Lyso_48 1 0.000000e+00 9.609490e-05 ; 0.462621 -9.609490e-05 4.046423e-01 8.536341e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 379 CA_Lyso_47 CD_Lyso_48 1 0.000000e+00 1.544047e-04 ; 0.481270 -1.544047e-04 3.185434e-02 2.850208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 380 CA_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.831497e-05 ; 0.402934 -1.831497e-05 2.906995e-03 7.378956e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 381 - CA_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.028393e-05 ; 0.384014 -1.028393e-05 4.989950e-04 3.158504e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 369 382 + CA_Lyso_47 NZ_Lyso_48 1 0.000000e+00 8.169452e-06 ; 0.376718 -8.169452e-06 4.989950e-04 3.158504e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 369 382 CA_Lyso_47 C_Lyso_48 1 0.000000e+00 9.122924e-06 ; 0.380199 -9.122924e-06 1.000000e+00 9.999998e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 383 CA_Lyso_47 O_Lyso_48 1 0.000000e+00 3.834838e-05 ; 0.428528 -3.834838e-05 1.519148e-01 6.666831e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 384 CA_Lyso_47 N_Lyso_49 1 0.000000e+00 4.631086e-06 ; 0.359314 -4.631086e-06 1.000000e+00 4.824556e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 385 CA_Lyso_47 CA_Lyso_49 1 0.000000e+00 3.111763e-05 ; 0.421131 -3.111763e-05 1.000000e+00 4.587705e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 386 CA_Lyso_47 CB_Lyso_49 1 0.000000e+00 4.270065e-05 ; 0.432384 -4.270065e-05 3.034669e-01 1.018858e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 369 387 CA_Lyso_47 C_Lyso_49 1 8.670449e-03 1.248059e-04 ; 0.493210 1.505872e-01 3.991253e-01 2.201184e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 388 + CA_Lyso_47 O_Lyso_49 1 0.000000e+00 2.559997e-06 ; 0.341995 -2.559997e-06 0.000000e+00 3.213047e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 389 CA_Lyso_47 N_Lyso_50 1 7.580334e-03 4.522895e-05 ; 0.425881 3.176144e-01 9.995986e-01 2.215802e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 390 CA_Lyso_47 CA_Lyso_50 1 1.239329e-02 1.544031e-04 ; 0.481480 2.486894e-01 9.999958e-01 8.350412e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 391 CA_Lyso_47 CB_Lyso_50 1 8.671266e-03 8.011581e-05 ; 0.458078 2.346317e-01 9.988908e-01 1.093219e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 392 @@ -28701,7 +31518,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CA_Lyso_52 1 1.342078e-02 1.324436e-04 ; 0.463136 3.399886e-01 9.997798e-01 1.997675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 403 CA_Lyso_47 CB_Lyso_52 1 2.219645e-02 5.274154e-04 ; 0.536181 2.335362e-01 1.289096e-01 2.482125e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 404 CA_Lyso_47 CG_Lyso_52 1 2.598218e-02 5.775363e-04 ; 0.530254 2.922212e-01 3.987625e-01 3.076775e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 405 - CA_Lyso_47 CD_Lyso_52 1 0.000000e+00 3.914840e-05 ; 0.429266 -3.914840e-05 3.188175e-04 6.434700e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 406 CA_Lyso_47 C_Lyso_52 1 4.069208e-03 1.217536e-05 ; 0.379602 3.399992e-01 9.999850e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 411 CA_Lyso_47 O_Lyso_52 1 6.085309e-04 2.722866e-07 ; 0.276561 3.400000e-01 1.000000e+00 2.501500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 412 CA_Lyso_47 N_Lyso_53 1 1.054191e-02 8.374999e-05 ; 0.446695 3.317368e-01 8.529910e-01 2.493250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 413 @@ -28716,20 +31532,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CB_Lyso_54 1 1.043175e-02 8.001607e-05 ; 0.444089 3.399989e-01 9.999789e-01 3.893825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 423 CA_Lyso_47 OG1_Lyso_54 1 3.318920e-03 8.110950e-06 ; 0.367011 3.395172e-01 9.907521e-01 1.611925e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 369 424 CA_Lyso_47 CG2_Lyso_54 1 4.121847e-03 1.249262e-05 ; 0.380417 3.399932e-01 9.998684e-01 4.459675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 369 425 - CA_Lyso_47 C_Lyso_54 1 0.000000e+00 2.478306e-05 ; 0.413218 -2.478306e-05 4.025000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 426 - CA_Lyso_47 CA_Lyso_55 1 0.000000e+00 1.026406e-04 ; 0.465168 -1.026406e-04 3.558500e-05 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 429 CB_Lyso_47 CA_Lyso_48 1 0.000000e+00 2.678283e-05 ; 0.415899 -2.678283e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 377 CB_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.655618e-05 ; 0.399558 -1.655618e-05 9.828428e-01 5.733218e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 378 CB_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.290319e-05 ; 0.423094 -3.290319e-05 2.772848e-01 1.635554e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 379 CB_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.445210e-05 ; 0.424719 -3.445210e-05 1.245030e-02 2.927628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 380 CB_Lyso_47 CE_Lyso_48 1 0.000000e+00 5.881838e-06 ; 0.366544 -5.881838e-06 3.190457e-03 1.460136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 381 - CB_Lyso_47 NZ_Lyso_48 1 0.000000e+00 6.069679e-06 ; 0.367505 -6.069679e-06 6.688250e-04 9.368307e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 370 382 + CB_Lyso_47 NZ_Lyso_48 1 0.000000e+00 5.326997e-06 ; 0.363530 -5.326997e-06 6.688250e-04 9.368307e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 370 382 CB_Lyso_47 C_Lyso_48 1 0.000000e+00 8.404611e-05 ; 0.457485 -8.404611e-05 4.306188e-02 6.049606e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 383 - CB_Lyso_47 CA_Lyso_50 1 0.000000e+00 2.457850e-05 ; 0.412933 -2.457850e-05 2.355825e-04 1.549973e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 391 + CB_Lyso_47 O_Lyso_48 1 0.000000e+00 1.913895e-06 ; 0.333805 -1.913895e-06 0.000000e+00 2.295707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 370 384 + CB_Lyso_47 N_Lyso_49 1 0.000000e+00 3.347325e-06 ; 0.349724 -3.347325e-06 0.000000e+00 1.219162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 385 + CB_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.770882e-05 ; 0.417079 -2.770882e-05 0.000000e+00 1.629094e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 386 + CB_Lyso_47 CB_Lyso_49 1 0.000000e+00 9.329735e-06 ; 0.380910 -9.329735e-06 0.000000e+00 7.309597e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 387 + CB_Lyso_47 C_Lyso_49 1 0.000000e+00 3.834600e-06 ; 0.353707 -3.834600e-06 0.000000e+00 2.903989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 388 + CB_Lyso_47 O_Lyso_49 1 0.000000e+00 4.617045e-06 ; 0.359223 -4.617045e-06 0.000000e+00 3.839740e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 370 389 + CB_Lyso_47 N_Lyso_50 1 0.000000e+00 4.177261e-06 ; 0.356239 -4.177261e-06 0.000000e+00 3.515672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 390 + CB_Lyso_47 CA_Lyso_50 1 0.000000e+00 1.577253e-05 ; 0.397947 -1.577253e-05 2.355825e-04 1.549973e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 391 CB_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.486554e-04 ; 0.515070 -3.486554e-04 3.017401e-02 1.429961e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 392 + CB_Lyso_47 CG1_Lyso_50 1 0.000000e+00 2.083654e-05 ; 0.407288 -2.083654e-05 0.000000e+00 1.381301e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 393 CB_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.581659e-05 ; 0.398039 -1.581659e-05 3.174257e-03 8.796607e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 394 - CB_Lyso_47 CD_Lyso_50 1 0.000000e+00 2.389280e-05 ; 0.411961 -2.389280e-05 2.951000e-05 1.180288e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 395 - CB_Lyso_47 N_Lyso_51 1 0.000000e+00 5.831244e-06 ; 0.366280 -5.831244e-06 3.110500e-05 6.512075e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 398 + CB_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.704644e-05 ; 0.400531 -1.704644e-05 2.951000e-05 1.180288e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 395 CB_Lyso_47 C_Lyso_51 1 2.977452e-03 2.814457e-05 ; 0.459824 7.874715e-02 6.557182e-03 2.548575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 400 CB_Lyso_47 N_Lyso_52 1 7.714926e-03 5.711883e-05 ; 0.441477 2.605099e-01 2.166224e-01 3.930250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 402 CB_Lyso_47 CA_Lyso_52 1 1.597003e-02 1.878160e-04 ; 0.476875 3.394836e-01 9.901127e-01 6.253925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 403 @@ -28747,10 +31568,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_47 CB_Lyso_54 1 1.795041e-02 2.370369e-04 ; 0.486172 3.398388e-01 9.969024e-01 6.930600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 423 CB_Lyso_47 OG1_Lyso_54 1 6.414803e-03 3.158383e-05 ; 0.412458 3.257181e-01 7.597076e-01 2.046700e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 370 424 CB_Lyso_47 CG2_Lyso_54 1 1.129101e-02 9.527834e-05 ; 0.451208 3.345116e-01 8.997746e-01 8.588350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 425 - CB_Lyso_47 CA_Lyso_55 1 0.000000e+00 4.750077e-05 ; 0.436240 -4.750077e-05 5.722250e-05 5.620750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 429 CG_Lyso_47 O_Lyso_47 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.148889e-01 6.273019e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 375 CG_Lyso_47 N_Lyso_48 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.249614e-01 7.884936e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 371 376 - CG_Lyso_47 CA_Lyso_48 1 0.000000e+00 1.610952e-05 ; 0.398649 -1.610952e-05 9.693800e-04 3.503057e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 377 + CG_Lyso_47 CA_Lyso_48 1 0.000000e+00 1.531881e-05 ; 0.396980 -1.531881e-05 9.693800e-04 3.503057e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 377 + CG_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.305476e-06 ; 0.357137 -4.305476e-06 0.000000e+00 4.933918e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 378 + CG_Lyso_47 CG_Lyso_48 1 0.000000e+00 5.045207e-06 ; 0.361887 -5.045207e-06 0.000000e+00 2.975037e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 379 + CG_Lyso_47 CD_Lyso_48 1 0.000000e+00 2.706571e-06 ; 0.343586 -2.706571e-06 0.000000e+00 7.565290e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 380 + CG_Lyso_47 CE_Lyso_48 1 0.000000e+00 7.551398e-06 ; 0.374256 -7.551398e-06 0.000000e+00 5.067142e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 381 + CG_Lyso_47 NZ_Lyso_48 1 0.000000e+00 2.967042e-06 ; 0.346226 -2.967042e-06 0.000000e+00 3.656275e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 371 382 + CG_Lyso_47 C_Lyso_48 1 0.000000e+00 2.003872e-06 ; 0.335086 -2.003872e-06 0.000000e+00 1.102471e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 383 + CG_Lyso_47 O_Lyso_48 1 0.000000e+00 6.919312e-07 ; 0.306670 -6.919312e-07 0.000000e+00 6.870280e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 384 + CG_Lyso_47 N_Lyso_49 1 0.000000e+00 9.737968e-07 ; 0.315529 -9.737968e-07 0.000000e+00 2.460177e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 371 385 + CG_Lyso_47 CA_Lyso_49 1 0.000000e+00 8.728345e-06 ; 0.378801 -8.728345e-06 0.000000e+00 4.088650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 386 + CG_Lyso_47 CB_Lyso_49 1 0.000000e+00 4.004910e-06 ; 0.354990 -4.004910e-06 0.000000e+00 2.790459e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 387 + CG_Lyso_47 C_Lyso_49 1 0.000000e+00 2.931357e-06 ; 0.345878 -2.931357e-06 0.000000e+00 3.330510e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 388 + CG_Lyso_47 O_Lyso_49 1 0.000000e+00 4.224326e-07 ; 0.294315 -4.224326e-07 0.000000e+00 9.455392e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 389 + CG_Lyso_47 CA_Lyso_50 1 0.000000e+00 1.445828e-05 ; 0.395072 -1.445828e-05 0.000000e+00 2.916115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 391 + CG_Lyso_47 CB_Lyso_50 1 0.000000e+00 1.565391e-05 ; 0.397697 -1.565391e-05 0.000000e+00 5.309955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 392 + CG_Lyso_47 CG1_Lyso_50 1 0.000000e+00 3.242336e-06 ; 0.348796 -3.242336e-06 0.000000e+00 5.920080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 393 + CG_Lyso_47 CG2_Lyso_50 1 0.000000e+00 5.503659e-06 ; 0.364520 -5.503659e-06 0.000000e+00 4.227595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 394 + CG_Lyso_47 CD_Lyso_50 1 0.000000e+00 4.254803e-06 ; 0.356785 -4.254803e-06 0.000000e+00 6.681800e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 395 CG_Lyso_47 CA_Lyso_52 1 1.590824e-02 2.189507e-04 ; 0.489539 2.889603e-01 3.745096e-01 4.843125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 403 CG_Lyso_47 C_Lyso_52 1 3.806132e-03 1.067260e-05 ; 0.375518 3.393419e-01 9.874163e-01 3.752000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 411 CG_Lyso_47 O_Lyso_52 1 8.333388e-04 5.106856e-07 ; 0.291444 3.399613e-01 9.992561e-01 1.666975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 412 @@ -28771,13 +31608,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_47 CA_Lyso_55 1 1.162437e-02 1.541874e-04 ; 0.486534 2.190937e-01 9.763143e-02 1.290700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 429 OD1_Lyso_47 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 372 OD1_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 373 - OD1_Lyso_47 C_Lyso_47 1 0.000000e+00 2.305674e-06 ; 0.339026 -2.305674e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 374 - OD1_Lyso_47 O_Lyso_47 1 0.000000e+00 1.051596e-05 ; 0.384728 -1.051596e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 375 - OD1_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 384 - OD1_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 389 + OD1_Lyso_47 C_Lyso_47 1 0.000000e+00 2.117429e-06 ; 0.336628 -2.117429e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 374 + OD1_Lyso_47 O_Lyso_47 1 0.000000e+00 1.014422e-05 ; 0.383576 -1.014422e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 375 + OD1_Lyso_47 N_Lyso_48 1 0.000000e+00 1.454717e-06 ; 0.326261 -1.454717e-06 0.000000e+00 1.826928e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 376 + OD1_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.620356e-06 ; 0.352016 -3.620356e-06 0.000000e+00 1.418697e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 377 + OD1_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.195901e-06 ; 0.320977 -1.195901e-06 0.000000e+00 1.963948e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 378 + OD1_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.835366e-06 ; 0.344919 -2.835366e-06 0.000000e+00 1.604981e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 379 + OD1_Lyso_47 CD_Lyso_48 1 0.000000e+00 8.494039e-07 ; 0.311956 -8.494039e-07 0.000000e+00 5.900575e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 380 + OD1_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.879807e-06 ; 0.333306 -1.879807e-06 0.000000e+00 3.897337e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 381 + OD1_Lyso_47 NZ_Lyso_48 1 0.000000e+00 7.301703e-07 ; 0.308048 -7.301703e-07 0.000000e+00 2.618265e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 372 382 + OD1_Lyso_47 C_Lyso_48 1 0.000000e+00 4.900797e-07 ; 0.297981 -4.900797e-07 0.000000e+00 4.378913e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 383 + OD1_Lyso_47 O_Lyso_48 1 0.000000e+00 8.196911e-06 ; 0.376823 -8.196911e-06 0.000000e+00 1.128823e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 384 + OD1_Lyso_47 N_Lyso_49 1 0.000000e+00 3.972134e-07 ; 0.292810 -3.972134e-07 0.000000e+00 1.534687e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 385 + OD1_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.678761e-06 ; 0.343290 -2.678761e-06 0.000000e+00 2.652913e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 386 + OD1_Lyso_47 CB_Lyso_49 1 0.000000e+00 3.534750e-06 ; 0.351315 -3.534750e-06 0.000000e+00 1.954874e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 387 + OD1_Lyso_47 C_Lyso_49 1 0.000000e+00 7.352829e-07 ; 0.308227 -7.352829e-07 0.000000e+00 2.743300e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 388 + OD1_Lyso_47 O_Lyso_49 1 0.000000e+00 7.158978e-06 ; 0.372595 -7.158978e-06 0.000000e+00 1.869182e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 389 + OD1_Lyso_47 CA_Lyso_50 1 0.000000e+00 3.439864e-06 ; 0.350519 -3.439864e-06 0.000000e+00 1.675927e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 391 + OD1_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.717755e-06 ; 0.352796 -3.717755e-06 0.000000e+00 2.878047e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 392 + OD1_Lyso_47 CG1_Lyso_50 1 0.000000e+00 1.839957e-06 ; 0.332711 -1.839957e-06 0.000000e+00 3.321792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 393 + OD1_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.294559e-06 ; 0.323105 -1.294559e-06 0.000000e+00 2.180490e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 394 + OD1_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.395766e-06 ; 0.325138 -1.395766e-06 0.000000e+00 3.756265e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 395 OD1_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 397 OD1_Lyso_47 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 401 - OD1_Lyso_47 CA_Lyso_52 1 0.000000e+00 3.791771e-06 ; 0.353376 -3.791771e-06 6.246125e-04 3.449425e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 403 OD1_Lyso_47 C_Lyso_52 1 3.103518e-03 7.408419e-06 ; 0.365577 3.250297e-01 7.497108e-01 5.298750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 411 OD1_Lyso_47 O_Lyso_52 1 6.646919e-04 3.248642e-07 ; 0.280660 3.400000e-01 1.000000e+00 4.143275e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 412 OD1_Lyso_47 N_Lyso_53 1 1.871325e-03 3.824604e-06 ; 0.356237 2.289032e-01 1.179145e-01 2.497250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 413 @@ -28799,7 +31652,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_47 CA_Lyso_55 1 6.540969e-03 3.792527e-05 ; 0.423852 2.820301e-01 3.277536e-01 1.341225e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 429 OD1_Lyso_47 OD1_Lyso_55 1 1.561617e-03 6.983260e-06 ; 0.405895 8.730332e-02 7.730737e-03 5.347975e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 432 OD1_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 435 - OD1_Lyso_47 N_Lyso_56 1 0.000000e+00 7.419403e-07 ; 0.308459 -7.419403e-07 3.747500e-06 2.505250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 436 OD1_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 439 OD1_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 446 OD1_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 454 @@ -28943,13 +31795,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_47 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 1283 OD1_Lyso_47 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 1284 OD2_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 373 373 - OD2_Lyso_47 C_Lyso_47 1 0.000000e+00 2.305674e-06 ; 0.339026 -2.305674e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 374 - OD2_Lyso_47 O_Lyso_47 1 0.000000e+00 1.051596e-05 ; 0.384728 -1.051596e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 375 - OD2_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 384 - OD2_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 389 + OD2_Lyso_47 C_Lyso_47 1 0.000000e+00 2.117429e-06 ; 0.336628 -2.117429e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 374 + OD2_Lyso_47 O_Lyso_47 1 0.000000e+00 1.014422e-05 ; 0.383576 -1.014422e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 375 + OD2_Lyso_47 N_Lyso_48 1 0.000000e+00 1.454717e-06 ; 0.326261 -1.454717e-06 0.000000e+00 1.826928e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 376 + OD2_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.620356e-06 ; 0.352016 -3.620356e-06 0.000000e+00 1.418697e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 377 + OD2_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.195901e-06 ; 0.320977 -1.195901e-06 0.000000e+00 1.963948e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 378 + OD2_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.835366e-06 ; 0.344919 -2.835366e-06 0.000000e+00 1.604981e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 379 + OD2_Lyso_47 CD_Lyso_48 1 0.000000e+00 8.494039e-07 ; 0.311956 -8.494039e-07 0.000000e+00 5.900575e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 380 + OD2_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.879807e-06 ; 0.333306 -1.879807e-06 0.000000e+00 3.897337e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 381 + OD2_Lyso_47 NZ_Lyso_48 1 0.000000e+00 7.301703e-07 ; 0.308048 -7.301703e-07 0.000000e+00 2.618265e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 373 382 + OD2_Lyso_47 C_Lyso_48 1 0.000000e+00 4.900797e-07 ; 0.297981 -4.900797e-07 0.000000e+00 4.378913e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 383 + OD2_Lyso_47 O_Lyso_48 1 0.000000e+00 8.196911e-06 ; 0.376823 -8.196911e-06 0.000000e+00 1.128823e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 384 + OD2_Lyso_47 N_Lyso_49 1 0.000000e+00 3.972134e-07 ; 0.292810 -3.972134e-07 0.000000e+00 1.534687e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 385 + OD2_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.678761e-06 ; 0.343290 -2.678761e-06 0.000000e+00 2.652913e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 386 + OD2_Lyso_47 CB_Lyso_49 1 0.000000e+00 3.534750e-06 ; 0.351315 -3.534750e-06 0.000000e+00 1.954874e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 387 + OD2_Lyso_47 C_Lyso_49 1 0.000000e+00 7.352829e-07 ; 0.308227 -7.352829e-07 0.000000e+00 2.743300e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 388 + OD2_Lyso_47 O_Lyso_49 1 0.000000e+00 7.158978e-06 ; 0.372595 -7.158978e-06 0.000000e+00 1.869182e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 389 + OD2_Lyso_47 CA_Lyso_50 1 0.000000e+00 3.439864e-06 ; 0.350519 -3.439864e-06 0.000000e+00 1.675927e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 391 + OD2_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.717755e-06 ; 0.352796 -3.717755e-06 0.000000e+00 2.878047e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 392 + OD2_Lyso_47 CG1_Lyso_50 1 0.000000e+00 1.839957e-06 ; 0.332711 -1.839957e-06 0.000000e+00 3.321792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 393 + OD2_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.294559e-06 ; 0.323105 -1.294559e-06 0.000000e+00 2.180490e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 394 + OD2_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.395766e-06 ; 0.325138 -1.395766e-06 0.000000e+00 3.756265e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 395 OD2_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 397 OD2_Lyso_47 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 401 - OD2_Lyso_47 CA_Lyso_52 1 0.000000e+00 3.791771e-06 ; 0.353376 -3.791771e-06 6.246125e-04 3.449425e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 403 OD2_Lyso_47 C_Lyso_52 1 3.103518e-03 7.408419e-06 ; 0.365577 3.250297e-01 7.497108e-01 5.298750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 411 OD2_Lyso_47 O_Lyso_52 1 6.646919e-04 3.248642e-07 ; 0.280660 3.400000e-01 1.000000e+00 4.143275e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 412 OD2_Lyso_47 N_Lyso_53 1 1.871325e-03 3.824604e-06 ; 0.356237 2.289032e-01 1.179145e-01 2.497250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 413 @@ -28971,7 +31839,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_47 CA_Lyso_55 1 6.540969e-03 3.792527e-05 ; 0.423852 2.820301e-01 3.277536e-01 1.341225e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 429 OD2_Lyso_47 OD1_Lyso_55 1 1.561617e-03 6.983260e-06 ; 0.405895 8.730332e-02 7.730737e-03 5.347975e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 432 OD2_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 435 - OD2_Lyso_47 N_Lyso_56 1 0.000000e+00 7.419403e-07 ; 0.308459 -7.419403e-07 3.747500e-06 2.505250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 436 OD2_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 439 OD2_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 446 OD2_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 454 @@ -29117,17 +31984,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.839320e-05 ; 0.428569 -3.839320e-05 9.997676e-01 9.994801e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 379 C_Lyso_47 CD_Lyso_48 1 0.000000e+00 1.863476e-05 ; 0.403516 -1.863476e-05 1.045091e-01 4.097169e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 380 C_Lyso_47 CE_Lyso_48 1 0.000000e+00 6.036262e-05 ; 0.445038 -6.036262e-05 5.771337e-03 7.921720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 381 + C_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.459099e-06 ; 0.326343 -1.459099e-06 0.000000e+00 1.601472e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 374 382 C_Lyso_47 O_Lyso_48 1 0.000000e+00 4.056473e-06 ; 0.355369 -4.056473e-06 9.990496e-01 8.967797e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 384 C_Lyso_47 N_Lyso_49 1 0.000000e+00 1.387198e-06 ; 0.324971 -1.387198e-06 1.000000e+00 9.437607e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 385 C_Lyso_47 CA_Lyso_49 1 0.000000e+00 6.188581e-06 ; 0.368100 -6.188581e-06 9.999947e-01 7.536845e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 386 C_Lyso_47 CB_Lyso_49 1 0.000000e+00 1.823493e-05 ; 0.402787 -1.823493e-05 1.064076e-01 1.607226e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 387 C_Lyso_47 C_Lyso_49 1 3.860153e-03 2.121331e-05 ; 0.420082 1.756065e-01 7.957750e-01 2.711762e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 388 + C_Lyso_47 O_Lyso_49 1 0.000000e+00 4.952251e-07 ; 0.298241 -4.952251e-07 0.000000e+00 2.605517e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 389 C_Lyso_47 N_Lyso_50 1 2.700006e-03 6.013776e-06 ; 0.361380 3.030555e-01 9.994844e-01 2.931902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 390 C_Lyso_47 CA_Lyso_50 1 7.812438e-03 5.217535e-05 ; 0.433957 2.924474e-01 1.000000e+00 3.597700e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 391 C_Lyso_47 CB_Lyso_50 1 9.118123e-03 7.541851e-05 ; 0.449706 2.755960e-01 9.789444e-01 4.870907e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 392 C_Lyso_47 CG1_Lyso_50 1 0.000000e+00 3.485474e-05 ; 0.425130 -3.485474e-05 1.523288e-02 7.485110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 393 C_Lyso_47 CG2_Lyso_50 1 1.641597e-03 7.974938e-06 ; 0.411538 8.447839e-02 1.849527e-02 3.639797e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 394 - C_Lyso_47 CD_Lyso_50 1 0.000000e+00 5.788986e-06 ; 0.366058 -5.788986e-06 8.352950e-04 3.637845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 395 + C_Lyso_47 CD_Lyso_50 1 0.000000e+00 5.395128e-06 ; 0.363915 -5.395128e-06 8.352950e-04 3.637845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 395 C_Lyso_47 C_Lyso_50 1 7.941483e-03 5.095727e-05 ; 0.431073 3.094120e-01 5.551073e-01 3.578750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 396 C_Lyso_47 N_Lyso_51 1 2.737575e-03 5.510533e-06 ; 0.355335 3.399997e-01 9.999933e-01 1.153550e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 398 C_Lyso_47 CA_Lyso_51 1 6.647408e-03 3.249943e-05 ; 0.411975 3.399139e-01 9.983437e-01 2.269300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 399 @@ -29137,21 +32006,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_47 CA_Lyso_52 1 1.320340e-02 1.302022e-04 ; 0.463079 3.347290e-01 9.035459e-01 2.497250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 403 C_Lyso_47 C_Lyso_52 1 6.508317e-03 3.235698e-05 ; 0.413127 3.272724e-01 7.827725e-01 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 411 C_Lyso_47 O_Lyso_52 1 1.736242e-03 2.220291e-06 ; 0.329458 3.394304e-01 9.890993e-01 2.500500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 412 - C_Lyso_47 N_Lyso_53 1 0.000000e+00 1.903719e-06 ; 0.333657 -1.903719e-06 2.590425e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 413 C_Lyso_47 CA_Lyso_53 1 9.588893e-03 1.382554e-04 ; 0.493347 1.662627e-01 3.532501e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 414 - C_Lyso_47 ND2_Lyso_53 1 0.000000e+00 4.599959e-06 ; 0.359112 -4.599959e-06 9.287500e-06 1.365725e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 374 418 C_Lyso_47 CB_Lyso_54 1 4.443731e-03 6.250848e-05 ; 0.491321 7.897628e-02 6.586157e-03 6.760500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 423 C_Lyso_47 CG2_Lyso_54 1 7.783597e-03 6.028657e-05 ; 0.444809 2.512350e-01 1.812146e-01 7.489750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 425 O_Lyso_47 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 375 O_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999604e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 378 O_Lyso_47 CG_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.541197e-01 6.352784e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 379 O_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.181940e-05 ; 0.421914 -3.181940e-05 1.688175e-02 1.496679e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 380 - O_Lyso_47 CE_Lyso_48 1 0.000000e+00 5.741397e-06 ; 0.365807 -5.741397e-06 7.750000e-08 3.838703e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 381 + O_Lyso_47 CE_Lyso_48 1 0.000000e+00 2.712754e-06 ; 0.343651 -2.712754e-06 7.750000e-08 3.838703e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 381 + O_Lyso_47 NZ_Lyso_48 1 0.000000e+00 9.924815e-07 ; 0.316029 -9.924815e-07 0.000000e+00 9.288035e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 375 382 O_Lyso_47 C_Lyso_48 1 0.000000e+00 5.702965e-07 ; 0.301769 -5.702965e-07 9.999868e-01 9.804980e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 383 O_Lyso_47 O_Lyso_48 1 0.000000e+00 2.614092e-06 ; 0.342592 -2.614092e-06 1.000000e+00 8.598659e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 384 O_Lyso_47 N_Lyso_49 1 0.000000e+00 2.819048e-06 ; 0.344753 -2.819048e-06 9.956434e-01 6.015653e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 385 O_Lyso_47 CA_Lyso_49 1 0.000000e+00 7.750967e-06 ; 0.375071 -7.750967e-06 9.709049e-01 4.615941e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 386 - O_Lyso_47 CB_Lyso_49 1 0.000000e+00 2.585319e-06 ; 0.342276 -2.585319e-06 2.055000e-05 1.721609e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 387 + O_Lyso_47 CB_Lyso_49 1 0.000000e+00 1.608292e-06 ; 0.329001 -1.608292e-06 2.055000e-05 1.721609e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 387 O_Lyso_47 C_Lyso_49 1 1.936488e-03 5.054097e-06 ; 0.371055 1.854924e-01 5.683765e-01 1.601332e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 388 O_Lyso_47 O_Lyso_49 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.102640e-01 7.173628e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 389 O_Lyso_47 N_Lyso_50 1 8.831487e-04 6.896315e-07 ; 0.303457 2.827422e-01 9.685747e-01 4.200147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 390 @@ -29159,7 +32027,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 CB_Lyso_50 1 3.769126e-03 1.388649e-05 ; 0.392999 2.557578e-01 9.542359e-01 6.954968e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 392 O_Lyso_47 CG1_Lyso_50 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 5.809602e-03 9.336710e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 393 O_Lyso_47 CG2_Lyso_50 1 7.247252e-04 1.705027e-06 ; 0.364692 7.701148e-02 2.018840e-02 4.586898e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 394 - O_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.727151e-06 ; 0.330962 -1.727151e-06 4.933125e-04 6.472515e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 395 + O_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.480749e-06 ; 0.326743 -1.480749e-06 4.933125e-04 6.472515e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 395 O_Lyso_47 C_Lyso_50 1 2.329327e-03 3.993057e-06 ; 0.345949 3.397000e-01 9.942435e-01 3.513000e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 396 O_Lyso_47 O_Lyso_50 1 6.750129e-03 4.628559e-05 ; 0.435869 2.461038e-01 3.643533e-01 3.197715e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 397 O_Lyso_47 N_Lyso_51 1 3.452550e-04 8.764779e-08 ; 0.251633 3.400000e-01 1.000000e+00 2.278600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 398 @@ -29168,16 +32036,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 O_Lyso_51 1 2.257180e-03 4.062938e-06 ; 0.348775 3.134960e-01 6.004918e-01 3.784475e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 401 O_Lyso_47 N_Lyso_52 1 6.778187e-04 3.392840e-07 ; 0.281779 3.385351e-01 9.722054e-01 2.502000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 402 O_Lyso_47 CA_Lyso_52 1 4.321810e-03 1.379287e-05 ; 0.383706 3.385452e-01 9.723944e-01 4.280500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 403 - O_Lyso_47 CB_Lyso_52 1 0.000000e+00 2.499490e-06 ; 0.341314 -2.499490e-06 2.996350e-04 5.001750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 404 - O_Lyso_47 CG_Lyso_52 1 0.000000e+00 2.933698e-06 ; 0.345901 -2.933698e-06 7.320000e-05 8.900000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 405 O_Lyso_47 C_Lyso_52 1 2.953850e-03 6.623081e-06 ; 0.361781 3.293493e-01 8.146896e-01 3.632500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 411 O_Lyso_47 O_Lyso_52 1 8.789548e-04 5.680872e-07 ; 0.294041 3.399837e-01 9.996869e-01 9.939500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 412 - O_Lyso_47 N_Lyso_53 1 0.000000e+00 8.012932e-07 ; 0.310444 -8.012932e-07 1.803500e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 413 - O_Lyso_47 CA_Lyso_53 1 0.000000e+00 4.421641e-06 ; 0.357930 -4.421641e-06 9.444800e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 414 - O_Lyso_47 OD1_Lyso_53 1 0.000000e+00 4.518103e-06 ; 0.358575 -4.518103e-06 5.257750e-05 9.810200e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 417 + O_Lyso_47 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 417 O_Lyso_47 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 420 - O_Lyso_47 CB_Lyso_54 1 0.000000e+00 7.748055e-06 ; 0.375059 -7.748055e-06 5.007500e-06 1.006025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 423 - O_Lyso_47 OG1_Lyso_54 1 0.000000e+00 3.944989e-07 ; 0.292642 -3.944989e-07 8.232350e-04 8.514250e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 375 424 O_Lyso_47 CG2_Lyso_54 1 1.941446e-03 8.848660e-06 ; 0.407185 1.064910e-01 1.118335e-02 1.000000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 425 O_Lyso_47 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 427 O_Lyso_47 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 432 @@ -29326,15 +32188,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 375 1284 N_Lyso_48 CD_Lyso_48 1 0.000000e+00 1.274183e-05 ; 0.390933 -1.274183e-05 9.334289e-01 9.413787e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 380 N_Lyso_48 CE_Lyso_48 1 0.000000e+00 9.531684e-06 ; 0.381590 -9.531684e-06 1.465346e-01 2.679262e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 381 - N_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.288693e-06 ; 0.322983 -1.288693e-06 6.585000e-04 3.615115e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 376 382 + N_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.108272e-06 ; 0.318948 -1.108272e-06 6.585000e-04 3.615115e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 376 382 N_Lyso_48 CA_Lyso_49 1 0.000000e+00 4.922591e-06 ; 0.361146 -4.922591e-06 9.999924e-01 9.999692e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 376 386 N_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.329145e-06 ; 0.357300 -4.329145e-06 2.547734e-01 1.907522e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 376 387 N_Lyso_48 C_Lyso_49 1 0.000000e+00 2.027730e-06 ; 0.335416 -2.027730e-06 1.480691e-01 4.134462e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 376 388 + N_Lyso_48 O_Lyso_49 1 0.000000e+00 2.622724e-07 ; 0.282854 -2.622724e-07 0.000000e+00 2.204390e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 376 389 N_Lyso_48 N_Lyso_50 1 3.349523e-03 1.179481e-05 ; 0.390048 2.378018e-01 3.935029e-01 4.051775e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 376 390 N_Lyso_48 CA_Lyso_50 1 1.028047e-02 1.176609e-04 ; 0.474719 2.245606e-01 1.342089e-01 1.782932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 376 391 + N_Lyso_48 CG1_Lyso_50 1 0.000000e+00 4.176707e-06 ; 0.356235 -4.176707e-06 0.000000e+00 3.512207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 393 + N_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.800065e-06 ; 0.344559 -2.800065e-06 0.000000e+00 1.651272e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 376 394 N_Lyso_48 N_Lyso_51 1 2.570876e-03 9.749025e-06 ; 0.394894 1.694888e-01 3.758743e-02 8.425250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 376 398 N_Lyso_48 CA_Lyso_51 1 5.129512e-03 3.877927e-05 ; 0.443017 1.696260e-01 3.768682e-02 1.757575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 399 - N_Lyso_48 O_Lyso_52 1 0.000000e+00 9.094241e-07 ; 0.313736 -9.094241e-07 4.130000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 376 412 CA_Lyso_48 CE_Lyso_48 1 0.000000e+00 2.708965e-05 ; 0.416294 -2.708965e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 381 CA_Lyso_48 NZ_Lyso_48 1 0.000000e+00 3.662159e-05 ; 0.426886 -3.662159e-05 3.152681e-01 6.150858e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 377 382 CA_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.021804e-05 ; 0.430231 -4.021804e-05 1.000000e+00 9.999963e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 387 @@ -29343,48 +32207,167 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_48 N_Lyso_50 1 0.000000e+00 5.070984e-06 ; 0.362041 -5.070984e-06 1.000000e+00 3.922915e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 390 CA_Lyso_48 CA_Lyso_50 1 0.000000e+00 3.547116e-05 ; 0.425752 -3.547116e-05 1.000000e+00 3.748890e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 377 391 CA_Lyso_48 CB_Lyso_50 1 0.000000e+00 1.344888e-04 ; 0.475763 -1.344888e-04 5.773835e-01 1.829263e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 377 392 - CA_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.142990e-05 ; 0.408243 -2.142990e-05 4.910300e-04 6.282667e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 394 + CA_Lyso_48 CG1_Lyso_50 1 0.000000e+00 2.809076e-05 ; 0.417555 -2.809076e-05 0.000000e+00 1.533388e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 393 + CA_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.752405e-05 ; 0.401454 -1.752405e-05 4.910300e-04 6.282667e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 394 + CA_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.620734e-05 ; 0.398850 -1.620734e-05 0.000000e+00 4.822208e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 395 CA_Lyso_48 C_Lyso_50 1 9.211029e-03 1.250554e-04 ; 0.488426 1.696109e-01 4.663823e-01 1.783644e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 396 + CA_Lyso_48 O_Lyso_50 1 0.000000e+00 2.326405e-06 ; 0.339279 -2.326405e-06 0.000000e+00 2.293943e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 377 397 CA_Lyso_48 N_Lyso_51 1 5.342498e-03 2.807774e-05 ; 0.416968 2.541363e-01 9.940112e-01 7.474487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 398 CA_Lyso_48 CA_Lyso_51 1 9.782811e-03 9.813413e-05 ; 0.464401 2.438076e-01 9.937044e-01 9.115147e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 399 CA_Lyso_48 C_Lyso_51 1 9.981892e-03 1.455653e-04 ; 0.494281 1.711228e-01 3.878803e-02 6.865975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 400 - CA_Lyso_48 O_Lyso_51 1 0.000000e+00 6.714561e-06 ; 0.370611 -6.714561e-06 2.550500e-05 8.908200e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 377 401 CA_Lyso_48 N_Lyso_52 1 4.104536e-03 4.789292e-05 ; 0.476250 8.794209e-02 7.826347e-03 4.436750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 402 + CA_Lyso_48 CG_Lyso_52 1 0.000000e+00 3.261736e-05 ; 0.422786 -3.261736e-05 0.000000e+00 1.699852e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 405 + CA_Lyso_48 CD_Lyso_52 1 0.000000e+00 3.504710e-05 ; 0.425325 -3.504710e-05 0.000000e+00 2.801680e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 406 + CA_Lyso_48 CZ_Lyso_52 1 0.000000e+00 1.335519e-05 ; 0.392468 -1.335519e-05 0.000000e+00 1.677500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 408 + CA_Lyso_48 NH1_Lyso_52 1 0.000000e+00 7.687948e-06 ; 0.374815 -7.687948e-06 0.000000e+00 1.588540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 409 + CA_Lyso_48 NH2_Lyso_52 1 0.000000e+00 7.687948e-06 ; 0.374815 -7.687948e-06 0.000000e+00 1.588540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 410 + CA_Lyso_48 ND2_Lyso_53 1 0.000000e+00 1.404548e-05 ; 0.394120 -1.404548e-05 0.000000e+00 2.378812e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 377 418 CB_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.604158e-05 ; 0.398508 -1.604158e-05 9.996975e-01 9.988756e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 378 382 CB_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.619914e-05 ; 0.415136 -2.619914e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 386 CB_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.591118e-05 ; 0.398237 -1.591118e-05 8.614216e-01 3.432853e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 387 CB_Lyso_48 C_Lyso_49 1 0.000000e+00 1.032036e-04 ; 0.465380 -1.032036e-04 1.808379e-02 5.310923e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 388 - CB_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.228836e-05 ; 0.389755 -1.228836e-05 8.390675e-04 9.510707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 399 + CB_Lyso_48 O_Lyso_49 1 0.000000e+00 1.978648e-06 ; 0.334732 -1.978648e-06 0.000000e+00 2.577437e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 378 389 + CB_Lyso_48 N_Lyso_50 1 0.000000e+00 2.927734e-06 ; 0.345842 -2.927734e-06 0.000000e+00 8.689541e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 390 + CB_Lyso_48 CA_Lyso_50 1 0.000000e+00 2.466679e-05 ; 0.413056 -2.466679e-05 0.000000e+00 1.047885e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 391 + CB_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.611240e-05 ; 0.415021 -2.611240e-05 0.000000e+00 8.300624e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 392 + CB_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.686920e-05 ; 0.400182 -1.686920e-05 0.000000e+00 8.132703e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 393 + CB_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.322724e-05 ; 0.392153 -1.322724e-05 0.000000e+00 3.666619e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 394 + CB_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.643709e-06 ; 0.381962 -9.643709e-06 0.000000e+00 4.151655e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 395 + CB_Lyso_48 C_Lyso_50 1 0.000000e+00 3.323255e-06 ; 0.349513 -3.323255e-06 0.000000e+00 1.629892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 396 + CB_Lyso_48 O_Lyso_50 1 0.000000e+00 2.380037e-06 ; 0.339924 -2.380037e-06 0.000000e+00 2.381641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 378 397 + CB_Lyso_48 N_Lyso_51 1 0.000000e+00 1.710249e-06 ; 0.330690 -1.710249e-06 0.000000e+00 5.630767e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 398 + CB_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.101237e-05 ; 0.386210 -1.101237e-05 8.390675e-04 9.510707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 399 + CB_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.576841e-05 ; 0.397938 -1.576841e-05 0.000000e+00 1.656812e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 405 + CB_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.664410e-05 ; 0.399735 -1.664410e-05 0.000000e+00 2.401232e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 406 + CB_Lyso_48 CZ_Lyso_52 1 0.000000e+00 6.364883e-06 ; 0.368963 -6.364883e-06 0.000000e+00 1.487650e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 408 + CB_Lyso_48 NH1_Lyso_52 1 0.000000e+00 3.690883e-06 ; 0.352583 -3.690883e-06 0.000000e+00 1.479347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 409 + CB_Lyso_48 NH2_Lyso_52 1 0.000000e+00 3.690883e-06 ; 0.352583 -3.690883e-06 0.000000e+00 1.479347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 410 + CB_Lyso_48 ND2_Lyso_53 1 0.000000e+00 6.748265e-06 ; 0.370766 -6.748265e-06 0.000000e+00 2.217642e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 378 418 CG_Lyso_48 O_Lyso_48 1 0.000000e+00 3.114592e-06 ; 0.347630 -3.114592e-06 9.978640e-01 9.711237e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 384 CG_Lyso_48 N_Lyso_49 1 0.000000e+00 7.539189e-06 ; 0.374206 -7.539189e-06 9.995081e-01 9.891162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 385 CG_Lyso_48 CA_Lyso_49 1 0.000000e+00 4.025276e-05 ; 0.430262 -4.025276e-05 8.810119e-01 8.041098e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 386 CG_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.134169e-05 ; 0.431220 -4.134169e-05 9.880021e-02 1.174879e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 387 - CG_Lyso_48 C_Lyso_49 1 0.000000e+00 7.400418e-06 ; 0.373627 -7.400418e-06 4.562700e-04 2.540040e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 388 - CG_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.922044e-05 ; 0.404558 -1.922044e-05 2.853750e-05 7.437420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 399 + CG_Lyso_48 C_Lyso_49 1 0.000000e+00 6.287142e-06 ; 0.368585 -6.287142e-06 4.562700e-04 2.540040e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 388 + CG_Lyso_48 O_Lyso_49 1 0.000000e+00 3.514281e-06 ; 0.351145 -3.514281e-06 0.000000e+00 1.879554e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 389 + CG_Lyso_48 N_Lyso_50 1 0.000000e+00 2.687638e-06 ; 0.343385 -2.687638e-06 0.000000e+00 4.215745e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 390 + CG_Lyso_48 CA_Lyso_50 1 0.000000e+00 2.425872e-05 ; 0.412483 -2.425872e-05 0.000000e+00 8.880062e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 391 + CG_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.537833e-05 ; 0.414036 -2.537833e-05 0.000000e+00 6.172751e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 392 + CG_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.615716e-05 ; 0.398747 -1.615716e-05 0.000000e+00 6.228869e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 393 + CG_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.221404e-05 ; 0.389558 -1.221404e-05 0.000000e+00 3.216899e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 394 + CG_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.925522e-06 ; 0.382880 -9.925522e-06 0.000000e+00 3.853307e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 395 + CG_Lyso_48 C_Lyso_50 1 0.000000e+00 3.029961e-06 ; 0.346832 -3.029961e-06 0.000000e+00 1.075507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 396 + CG_Lyso_48 O_Lyso_50 1 0.000000e+00 3.023440e-06 ; 0.346770 -3.023440e-06 0.000000e+00 1.668571e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 397 + CG_Lyso_48 N_Lyso_51 1 0.000000e+00 4.131248e-06 ; 0.355910 -4.131248e-06 0.000000e+00 3.239240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 398 + CG_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.965839e-06 ; 0.383009 -9.965839e-06 2.853750e-05 7.437420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 399 + CG_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.558836e-05 ; 0.397558 -1.558836e-05 0.000000e+00 1.535100e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 405 + CG_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.647703e-05 ; 0.399399 -1.647703e-05 0.000000e+00 2.237105e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 406 + CG_Lyso_48 CZ_Lyso_52 1 0.000000e+00 6.447109e-06 ; 0.369358 -6.447109e-06 0.000000e+00 1.619522e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 408 + CG_Lyso_48 NH1_Lyso_52 1 0.000000e+00 3.800593e-06 ; 0.353444 -3.800593e-06 0.000000e+00 1.798327e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 409 + CG_Lyso_48 NH2_Lyso_52 1 0.000000e+00 3.800593e-06 ; 0.353444 -3.800593e-06 0.000000e+00 1.798327e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 410 + CG_Lyso_48 ND2_Lyso_53 1 0.000000e+00 6.895454e-06 ; 0.371433 -6.895454e-06 0.000000e+00 2.581965e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 379 418 CD_Lyso_48 C_Lyso_48 1 0.000000e+00 3.003247e-06 ; 0.346577 -3.003247e-06 9.981735e-01 9.941515e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 383 CD_Lyso_48 O_Lyso_48 1 0.000000e+00 1.301394e-06 ; 0.323247 -1.301394e-06 3.984424e-01 2.930182e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 384 CD_Lyso_48 N_Lyso_49 1 0.000000e+00 6.344926e-06 ; 0.368866 -6.344926e-06 3.491479e-01 3.222881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 385 CD_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.471606e-05 ; 0.413125 -2.471606e-05 3.179056e-01 2.738377e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 386 CD_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.953689e-05 ; 0.405108 -1.953689e-05 8.340007e-03 1.911155e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 387 - CD_Lyso_48 C_Lyso_49 1 0.000000e+00 4.875673e-06 ; 0.360858 -4.875673e-06 4.414100e-04 3.740837e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 388 + CD_Lyso_48 C_Lyso_49 1 0.000000e+00 3.730342e-06 ; 0.352895 -3.730342e-06 4.414100e-04 3.740837e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 388 + CD_Lyso_48 O_Lyso_49 1 0.000000e+00 1.744461e-06 ; 0.331237 -1.744461e-06 0.000000e+00 6.321800e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 389 + CD_Lyso_48 N_Lyso_50 1 0.000000e+00 1.103676e-06 ; 0.318838 -1.103676e-06 0.000000e+00 5.869470e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 390 + CD_Lyso_48 CA_Lyso_50 1 0.000000e+00 1.748667e-05 ; 0.401383 -1.748667e-05 0.000000e+00 2.775589e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 391 + CD_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.200992e-05 ; 0.409152 -2.200992e-05 0.000000e+00 3.768109e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 392 + CD_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.427438e-05 ; 0.394651 -1.427438e-05 0.000000e+00 4.343818e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 393 + CD_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.033193e-05 ; 0.384163 -1.033193e-05 0.000000e+00 2.297719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 394 + CD_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.093710e-05 ; 0.385989 -1.093710e-05 0.000000e+00 3.518448e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 395 + CD_Lyso_48 C_Lyso_50 1 0.000000e+00 7.628008e-06 ; 0.374571 -7.628008e-06 0.000000e+00 5.484412e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 396 + CD_Lyso_48 O_Lyso_50 1 0.000000e+00 1.750044e-06 ; 0.331325 -1.750044e-06 0.000000e+00 1.280466e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 397 + CD_Lyso_48 N_Lyso_51 1 0.000000e+00 3.902254e-06 ; 0.354223 -3.902254e-06 0.000000e+00 2.154992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 398 CD_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.791394e-06 ; 0.382446 -9.791394e-06 2.854315e-03 7.951150e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 399 + CD_Lyso_48 CB_Lyso_52 1 0.000000e+00 1.596635e-05 ; 0.398352 -1.596635e-05 0.000000e+00 1.801777e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 404 + CD_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.673796e-05 ; 0.399922 -1.673796e-05 0.000000e+00 2.498665e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 405 + CD_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.753195e-05 ; 0.401469 -1.753195e-05 0.000000e+00 3.498120e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 406 + CD_Lyso_48 CZ_Lyso_52 1 0.000000e+00 7.001646e-06 ; 0.371906 -7.001646e-06 0.000000e+00 2.871762e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 408 + CD_Lyso_48 NH1_Lyso_52 1 0.000000e+00 4.013434e-06 ; 0.355053 -4.013434e-06 0.000000e+00 2.626522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 409 + CD_Lyso_48 NH2_Lyso_52 1 0.000000e+00 4.013434e-06 ; 0.355053 -4.013434e-06 0.000000e+00 2.626522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 410 + CD_Lyso_48 CB_Lyso_53 1 0.000000e+00 1.566574e-05 ; 0.397722 -1.566574e-05 0.000000e+00 1.586267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 415 + CD_Lyso_48 CG_Lyso_53 1 0.000000e+00 6.794532e-06 ; 0.370977 -6.794532e-06 0.000000e+00 2.318668e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 416 + CD_Lyso_48 OD1_Lyso_53 1 0.000000e+00 2.135932e-06 ; 0.336873 -2.135932e-06 0.000000e+00 2.129000e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 417 + CD_Lyso_48 ND2_Lyso_53 1 0.000000e+00 7.225631e-06 ; 0.372883 -7.225631e-06 0.000000e+00 3.631902e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 380 418 + CD_Lyso_48 CB_Lyso_54 1 0.000000e+00 3.241621e-05 ; 0.422568 -3.241621e-05 0.000000e+00 1.630968e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 423 + CD_Lyso_48 CG2_Lyso_54 1 0.000000e+00 1.167682e-05 ; 0.388100 -1.167682e-05 0.000000e+00 1.575275e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 425 CE_Lyso_48 C_Lyso_48 1 0.000000e+00 3.413332e-06 ; 0.350293 -3.413332e-06 4.208086e-01 3.497384e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 383 CE_Lyso_48 O_Lyso_48 1 0.000000e+00 2.965071e-06 ; 0.346207 -2.965071e-06 9.827297e-02 6.044995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 384 CE_Lyso_48 N_Lyso_49 1 0.000000e+00 2.731508e-06 ; 0.343848 -2.731508e-06 2.659294e-02 5.644260e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 385 CE_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.419133e-05 ; 0.412387 -2.419133e-05 5.685982e-02 8.050742e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 386 CE_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.103076e-06 ; 0.355707 -4.103076e-06 2.802315e-03 9.725747e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 387 - CE_Lyso_48 C_Lyso_49 1 0.000000e+00 6.968962e-06 ; 0.371761 -6.968962e-06 2.908250e-05 2.073890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 388 - CE_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.746768e-05 ; 0.401347 -1.746768e-05 3.459850e-04 8.302482e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 399 + CE_Lyso_48 C_Lyso_49 1 0.000000e+00 3.190486e-06 ; 0.348328 -3.190486e-06 2.908250e-05 2.073890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 388 + CE_Lyso_48 O_Lyso_49 1 0.000000e+00 2.060134e-06 ; 0.335860 -2.060134e-06 0.000000e+00 4.606541e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 389 + CE_Lyso_48 N_Lyso_50 1 0.000000e+00 4.045935e-06 ; 0.355292 -4.045935e-06 0.000000e+00 2.782927e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 390 + CE_Lyso_48 CA_Lyso_50 1 0.000000e+00 1.816959e-05 ; 0.402666 -1.816959e-05 0.000000e+00 2.711884e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 391 + CE_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.539428e-05 ; 0.414058 -2.539428e-05 0.000000e+00 3.258404e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 392 + CE_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.604687e-05 ; 0.398519 -1.604687e-05 0.000000e+00 3.372470e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 393 + CE_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.506810e-05 ; 0.396435 -1.506810e-05 0.000000e+00 2.182990e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 394 + CE_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.454965e-05 ; 0.395280 -1.454965e-05 0.000000e+00 3.394950e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 395 + CE_Lyso_48 C_Lyso_50 1 0.000000e+00 7.574296e-06 ; 0.374351 -7.574296e-06 0.000000e+00 5.188417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 396 + CE_Lyso_48 O_Lyso_50 1 0.000000e+00 3.964623e-06 ; 0.354691 -3.964623e-06 0.000000e+00 1.005452e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 397 + CE_Lyso_48 N_Lyso_51 1 0.000000e+00 3.853967e-06 ; 0.353855 -3.853967e-06 0.000000e+00 1.977530e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 398 + CE_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.410117e-05 ; 0.394250 -1.410117e-05 3.459850e-04 8.302482e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 399 + CE_Lyso_48 C_Lyso_51 1 0.000000e+00 6.503461e-06 ; 0.369626 -6.503461e-06 0.000000e+00 1.716587e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 400 + CE_Lyso_48 CA_Lyso_52 1 0.000000e+00 3.395321e-05 ; 0.424203 -3.395321e-05 0.000000e+00 2.237277e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 403 + CE_Lyso_48 CB_Lyso_52 1 0.000000e+00 1.641653e-05 ; 0.399276 -1.641653e-05 0.000000e+00 2.180480e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 404 + CE_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.728866e-05 ; 0.401002 -1.728866e-05 0.000000e+00 3.155427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 405 + CE_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.806924e-05 ; 0.402481 -1.806924e-05 0.000000e+00 4.392545e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 406 + CE_Lyso_48 NE_Lyso_52 1 0.000000e+00 3.726276e-06 ; 0.352863 -3.726276e-06 0.000000e+00 1.575530e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 407 + CE_Lyso_48 CZ_Lyso_52 1 0.000000e+00 7.208154e-06 ; 0.372808 -7.208154e-06 0.000000e+00 3.554565e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 408 + CE_Lyso_48 NH1_Lyso_52 1 0.000000e+00 4.133670e-06 ; 0.355927 -4.133670e-06 0.000000e+00 3.253235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 409 + CE_Lyso_48 NH2_Lyso_52 1 0.000000e+00 4.133670e-06 ; 0.355927 -4.133670e-06 0.000000e+00 3.253235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 410 + CE_Lyso_48 CA_Lyso_53 1 0.000000e+00 3.307943e-05 ; 0.423282 -3.307943e-05 0.000000e+00 1.869305e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 414 + CE_Lyso_48 CB_Lyso_53 1 0.000000e+00 1.645440e-05 ; 0.399353 -1.645440e-05 0.000000e+00 2.215760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 415 + CE_Lyso_48 CG_Lyso_53 1 0.000000e+00 6.958209e-06 ; 0.371713 -6.958209e-06 0.000000e+00 2.745760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 416 + CE_Lyso_48 OD1_Lyso_53 1 0.000000e+00 2.214321e-06 ; 0.337886 -2.214321e-06 0.000000e+00 2.745852e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 417 + CE_Lyso_48 ND2_Lyso_53 1 0.000000e+00 7.371927e-06 ; 0.373507 -7.371927e-06 0.000000e+00 4.224662e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 381 418 + CE_Lyso_48 CB_Lyso_54 1 0.000000e+00 3.485641e-05 ; 0.425132 -3.485641e-05 0.000000e+00 2.693932e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 423 + CE_Lyso_48 CG2_Lyso_54 1 0.000000e+00 1.255018e-05 ; 0.390440 -1.255018e-05 0.000000e+00 2.586855e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 425 NZ_Lyso_48 C_Lyso_48 1 0.000000e+00 6.392482e-06 ; 0.369096 -6.392482e-06 1.703496e-02 3.753640e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 383 NZ_Lyso_48 O_Lyso_48 1 0.000000e+00 3.295850e-06 ; 0.349272 -3.295850e-06 1.259816e-02 1.869085e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 384 NZ_Lyso_48 N_Lyso_49 1 0.000000e+00 8.460066e-07 ; 0.311851 -8.460066e-07 2.190112e-03 1.422275e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 385 NZ_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.876326e-05 ; 0.418379 -2.876326e-05 8.556272e-03 2.993466e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 386 - NZ_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.013644e-06 ; 0.355054 -4.013644e-06 1.239505e-03 6.764710e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 387 + NZ_Lyso_48 CB_Lyso_49 1 0.000000e+00 3.904945e-06 ; 0.354243 -3.904945e-06 1.239505e-03 6.764710e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 387 + NZ_Lyso_48 C_Lyso_49 1 0.000000e+00 1.498963e-06 ; 0.327076 -1.498963e-06 0.000000e+00 1.595395e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 388 + NZ_Lyso_48 O_Lyso_49 1 0.000000e+00 4.561705e-06 ; 0.358862 -4.561705e-06 0.000000e+00 2.799861e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 389 + NZ_Lyso_48 N_Lyso_50 1 0.000000e+00 1.624790e-06 ; 0.329281 -1.624790e-06 0.000000e+00 2.397765e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 390 + NZ_Lyso_48 CA_Lyso_50 1 0.000000e+00 8.967994e-06 ; 0.379657 -8.967994e-06 0.000000e+00 1.892735e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 391 + NZ_Lyso_48 CB_Lyso_50 1 0.000000e+00 1.438210e-05 ; 0.394898 -1.438210e-05 0.000000e+00 1.827591e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 392 + NZ_Lyso_48 CG1_Lyso_50 1 0.000000e+00 7.544861e-06 ; 0.374229 -7.544861e-06 0.000000e+00 1.949666e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 393 + NZ_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.295819e-05 ; 0.391482 -1.295819e-05 0.000000e+00 1.278975e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 394 + NZ_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.306723e-06 ; 0.380832 -9.306723e-06 0.000000e+00 2.211554e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 395 + NZ_Lyso_48 C_Lyso_50 1 0.000000e+00 2.900957e-06 ; 0.345577 -2.900957e-06 0.000000e+00 3.095612e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 396 + NZ_Lyso_48 O_Lyso_50 1 0.000000e+00 3.067302e-06 ; 0.347187 -3.067302e-06 0.000000e+00 5.813547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 397 + NZ_Lyso_48 N_Lyso_51 1 0.000000e+00 1.577439e-06 ; 0.328470 -1.577439e-06 0.000000e+00 1.952337e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 398 + NZ_Lyso_48 CA_Lyso_51 1 0.000000e+00 6.027952e-06 ; 0.367294 -6.027952e-06 0.000000e+00 6.096680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 399 + NZ_Lyso_48 CA_Lyso_52 1 0.000000e+00 1.348409e-05 ; 0.392782 -1.348409e-05 0.000000e+00 1.795107e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 403 + NZ_Lyso_48 CB_Lyso_52 1 0.000000e+00 6.529386e-06 ; 0.369748 -6.529386e-06 0.000000e+00 1.768717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 404 + NZ_Lyso_48 CG_Lyso_52 1 0.000000e+00 7.034160e-06 ; 0.372050 -7.034160e-06 0.000000e+00 2.979900e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 405 + NZ_Lyso_48 CD_Lyso_52 1 0.000000e+00 7.180855e-06 ; 0.372690 -7.180855e-06 0.000000e+00 3.467677e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 406 + NZ_Lyso_48 NE_Lyso_52 1 0.000000e+00 1.523776e-06 ; 0.327524 -1.523776e-06 0.000000e+00 1.546700e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 407 + NZ_Lyso_48 CZ_Lyso_52 1 0.000000e+00 2.918371e-06 ; 0.345750 -2.918371e-06 0.000000e+00 3.234415e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 408 + NZ_Lyso_48 NH1_Lyso_52 1 0.000000e+00 1.671048e-06 ; 0.330052 -1.671048e-06 0.000000e+00 2.930877e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 409 + NZ_Lyso_48 NH2_Lyso_52 1 0.000000e+00 1.671048e-06 ; 0.330052 -1.671048e-06 0.000000e+00 2.930877e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 410 + NZ_Lyso_48 CA_Lyso_53 1 0.000000e+00 1.333995e-05 ; 0.392431 -1.333995e-05 0.000000e+00 1.669925e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 414 + NZ_Lyso_48 CB_Lyso_53 1 0.000000e+00 6.512287e-06 ; 0.369667 -6.512287e-06 0.000000e+00 1.737738e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 415 + NZ_Lyso_48 CG_Lyso_53 1 0.000000e+00 2.777694e-06 ; 0.344329 -2.777694e-06 0.000000e+00 2.269360e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 416 + NZ_Lyso_48 OD1_Lyso_53 1 0.000000e+00 8.802286e-07 ; 0.312884 -8.802286e-07 0.000000e+00 2.203565e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 417 + NZ_Lyso_48 ND2_Lyso_53 1 0.000000e+00 2.951650e-06 ; 0.346076 -2.951650e-06 0.000000e+00 3.529425e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 382 418 + NZ_Lyso_48 CB_Lyso_54 1 0.000000e+00 1.364025e-05 ; 0.393159 -1.364025e-05 0.000000e+00 1.941337e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 423 + NZ_Lyso_48 CG2_Lyso_54 1 0.000000e+00 4.960924e-06 ; 0.361380 -4.960924e-06 0.000000e+00 2.000715e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 425 C_Lyso_48 O_Lyso_49 1 0.000000e+00 6.907638e-06 ; 0.371487 -6.907638e-06 9.995157e-01 8.791206e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 383 389 C_Lyso_48 N_Lyso_50 1 0.000000e+00 1.002170e-06 ; 0.316285 -1.002170e-06 9.999970e-01 9.143933e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 383 390 C_Lyso_48 CA_Lyso_50 1 0.000000e+00 5.210382e-06 ; 0.362860 -5.210382e-06 1.000000e+00 7.163190e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 383 391 C_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.711182e-05 ; 0.416323 -2.711182e-05 5.395835e-01 2.372985e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 383 392 + C_Lyso_48 CG1_Lyso_50 1 0.000000e+00 5.809461e-06 ; 0.366166 -5.809461e-06 0.000000e+00 1.750895e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 383 393 + C_Lyso_48 CG2_Lyso_50 1 0.000000e+00 3.628368e-06 ; 0.352081 -3.628368e-06 0.000000e+00 7.795972e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 383 394 + C_Lyso_48 CD_Lyso_50 1 0.000000e+00 2.959459e-06 ; 0.346153 -2.959459e-06 0.000000e+00 3.595950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 383 395 C_Lyso_48 C_Lyso_50 1 3.410426e-03 1.702616e-05 ; 0.413414 1.707814e-01 7.782987e-01 2.910256e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 383 396 + C_Lyso_48 O_Lyso_50 1 0.000000e+00 4.682793e-07 ; 0.296853 -4.682793e-07 0.000000e+00 2.133937e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 383 397 C_Lyso_48 N_Lyso_51 1 1.944305e-03 3.813675e-06 ; 0.353804 2.478136e-01 9.780758e-01 8.306177e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 383 398 C_Lyso_48 CA_Lyso_51 1 6.102243e-03 3.539800e-05 ; 0.423885 2.629906e-01 8.940823e-01 5.669860e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 383 399 O_Lyso_48 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 384 @@ -29394,14 +32377,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_48 N_Lyso_50 1 0.000000e+00 1.424446e-06 ; 0.325690 -1.424446e-06 9.916841e-01 5.714043e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 384 390 O_Lyso_48 CA_Lyso_50 1 0.000000e+00 4.609983e-06 ; 0.359177 -4.609983e-06 9.586270e-01 4.300897e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 384 391 O_Lyso_48 CB_Lyso_50 1 0.000000e+00 8.143344e-05 ; 0.456282 -8.143344e-05 8.161665e-03 2.245761e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 384 392 + O_Lyso_48 CG1_Lyso_50 1 0.000000e+00 4.503685e-06 ; 0.358479 -4.503685e-06 0.000000e+00 1.898495e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 393 + O_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.580556e-06 ; 0.342223 -2.580556e-06 0.000000e+00 9.871107e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 384 394 + O_Lyso_48 CD_Lyso_50 1 0.000000e+00 2.440308e-06 ; 0.340633 -2.440308e-06 0.000000e+00 6.916644e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 384 395 O_Lyso_48 C_Lyso_50 1 1.491853e-03 3.146343e-06 ; 0.358107 1.768423e-01 6.070994e-01 2.020198e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 384 396 O_Lyso_48 O_Lyso_50 1 1.694187e-03 9.369368e-06 ; 0.420525 7.658652e-02 2.369018e-01 5.426714e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 397 O_Lyso_48 N_Lyso_51 1 6.093077e-04 3.867951e-07 ; 0.293162 2.399564e-01 8.806019e-01 8.699027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 384 398 O_Lyso_48 CA_Lyso_51 1 1.768012e-03 3.182969e-06 ; 0.348785 2.455149e-01 8.287052e-01 7.355952e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 399 - O_Lyso_48 C_Lyso_51 1 0.000000e+00 9.733444e-07 ; 0.315517 -9.733444e-07 4.524750e-04 9.687800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 384 400 - O_Lyso_48 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 401 + O_Lyso_48 O_Lyso_51 1 0.000000e+00 5.152639e-06 ; 0.362523 -5.152639e-06 0.000000e+00 6.744025e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 401 + O_Lyso_48 CD_Lyso_52 1 0.000000e+00 2.030351e-06 ; 0.335452 -2.030351e-06 0.000000e+00 1.511277e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 406 O_Lyso_48 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 412 - O_Lyso_48 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 417 + O_Lyso_48 OD1_Lyso_53 1 0.000000e+00 3.244971e-06 ; 0.348820 -3.244971e-06 0.000000e+00 2.458365e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 417 O_Lyso_48 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 420 O_Lyso_48 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 427 O_Lyso_48 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 432 @@ -29551,11 +32537,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_49 CA_Lyso_50 1 0.000000e+00 4.670859e-06 ; 0.359570 -4.670859e-06 9.999764e-01 9.999034e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 385 391 N_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.435358e-05 ; 0.394833 -1.435358e-05 9.340368e-01 2.815988e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 385 392 N_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.551405e-05 ; 0.425794 -3.551405e-05 2.963319e-02 1.608348e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 393 - N_Lyso_49 CG2_Lyso_50 1 0.000000e+00 3.560763e-06 ; 0.351530 -3.560763e-06 2.523750e-05 5.645093e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 394 - N_Lyso_49 CD_Lyso_50 1 0.000000e+00 3.246231e-06 ; 0.348831 -3.246231e-06 2.326000e-05 1.396952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 395 + N_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.865040e-06 ; 0.333087 -1.865040e-06 2.523750e-05 5.645093e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 394 + N_Lyso_49 CD_Lyso_50 1 0.000000e+00 1.516299e-06 ; 0.327390 -1.516299e-06 2.326000e-05 1.396952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 395 N_Lyso_49 C_Lyso_50 1 1.662732e-03 8.424980e-06 ; 0.414436 8.203811e-02 1.676715e-01 3.458351e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 385 396 + N_Lyso_49 O_Lyso_50 1 0.000000e+00 1.926955e-07 ; 0.275680 -1.926955e-07 0.000000e+00 1.207444e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 385 397 N_Lyso_49 N_Lyso_51 1 2.681605e-03 8.985944e-06 ; 0.386837 2.000626e-01 3.969364e-01 8.448967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 385 398 N_Lyso_49 CA_Lyso_51 1 3.270724e-03 2.580469e-05 ; 0.446179 1.036404e-01 1.058643e-02 1.009287e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 399 + N_Lyso_49 CG_Lyso_52 1 0.000000e+00 3.718732e-06 ; 0.352804 -3.718732e-06 0.000000e+00 1.554517e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 405 + N_Lyso_49 CD_Lyso_52 1 0.000000e+00 3.830551e-06 ; 0.353676 -3.830551e-06 0.000000e+00 1.896810e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 406 CA_Lyso_49 CB_Lyso_50 1 0.000000e+00 7.244783e-05 ; 0.451858 -7.244783e-05 1.000000e+00 9.999965e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 392 CA_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.291123e-05 ; 0.423102 -3.291123e-05 9.956648e-01 8.877769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 393 CA_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.226795e-04 ; 0.472133 -1.226795e-04 3.678214e-02 4.873462e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 394 @@ -29564,27 +32553,75 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_49 O_Lyso_50 1 0.000000e+00 7.275190e-05 ; 0.452016 -7.275190e-05 2.051342e-02 6.737463e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 397 CA_Lyso_49 N_Lyso_51 1 0.000000e+00 9.297441e-06 ; 0.380800 -9.297441e-06 9.999338e-01 5.896469e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 398 CA_Lyso_49 CA_Lyso_51 1 0.000000e+00 4.745478e-05 ; 0.436204 -4.745478e-05 8.246301e-01 3.076697e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 399 + CA_Lyso_49 C_Lyso_51 1 0.000000e+00 6.764467e-06 ; 0.370840 -6.764467e-06 0.000000e+00 2.807621e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 400 + CA_Lyso_49 O_Lyso_51 1 0.000000e+00 2.949468e-06 ; 0.346055 -2.949468e-06 0.000000e+00 5.820870e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 401 + CA_Lyso_49 N_Lyso_52 1 0.000000e+00 3.203778e-06 ; 0.348448 -3.203778e-06 0.000000e+00 1.285571e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 402 + CA_Lyso_49 CA_Lyso_52 1 0.000000e+00 3.988629e-05 ; 0.429934 -3.988629e-05 0.000000e+00 3.512665e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 403 + CA_Lyso_49 CB_Lyso_52 1 0.000000e+00 2.282305e-05 ; 0.410391 -2.282305e-05 0.000000e+00 3.493585e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 404 + CA_Lyso_49 CG_Lyso_52 1 0.000000e+00 2.326923e-05 ; 0.411054 -2.326923e-05 0.000000e+00 2.984519e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 405 + CA_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.263551e-05 ; 0.410109 -2.263551e-05 0.000000e+00 2.301893e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 406 + CA_Lyso_49 NE_Lyso_52 1 0.000000e+00 4.276389e-06 ; 0.356936 -4.276389e-06 0.000000e+00 5.618925e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 407 + CA_Lyso_49 CZ_Lyso_52 1 0.000000e+00 5.926444e-06 ; 0.366775 -5.926444e-06 0.000000e+00 6.197492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 408 + CA_Lyso_49 NH1_Lyso_52 1 0.000000e+00 8.906913e-06 ; 0.379441 -8.906913e-06 0.000000e+00 4.552295e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 409 + CA_Lyso_49 NH2_Lyso_52 1 0.000000e+00 8.906913e-06 ; 0.379441 -8.906913e-06 0.000000e+00 4.552295e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 410 + CA_Lyso_49 C_Lyso_52 1 0.000000e+00 1.479472e-05 ; 0.395830 -1.479472e-05 0.000000e+00 3.451800e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 411 + CA_Lyso_49 O_Lyso_52 1 0.000000e+00 1.865581e-06 ; 0.333095 -1.865581e-06 0.000000e+00 6.672475e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 412 + CA_Lyso_49 CA_Lyso_53 1 0.000000e+00 1.978608e-05 ; 0.405537 -1.978608e-05 0.000000e+00 5.859422e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 414 + CA_Lyso_49 CB_Lyso_53 1 0.000000e+00 1.575716e-05 ; 0.397915 -1.575716e-05 0.000000e+00 7.985685e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 415 + CA_Lyso_49 CG_Lyso_53 1 0.000000e+00 4.924052e-06 ; 0.361155 -4.924052e-06 0.000000e+00 7.846187e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 416 + CA_Lyso_49 OD1_Lyso_53 1 0.000000e+00 3.718775e-06 ; 0.352804 -3.718775e-06 0.000000e+00 8.292618e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 417 + CA_Lyso_49 ND2_Lyso_53 1 0.000000e+00 1.131300e-05 ; 0.387078 -1.131300e-05 0.000000e+00 1.480825e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 418 + CA_Lyso_49 CA_Lyso_54 1 0.000000e+00 6.909812e-05 ; 0.450079 -6.909812e-05 0.000000e+00 2.051947e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 422 + CA_Lyso_49 CB_Lyso_54 1 0.000000e+00 7.740543e-05 ; 0.454357 -7.740543e-05 0.000000e+00 4.701415e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 423 + CA_Lyso_49 OG1_Lyso_54 1 0.000000e+00 5.810990e-06 ; 0.366174 -5.810990e-06 0.000000e+00 1.570030e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 386 424 + CA_Lyso_49 CG2_Lyso_54 1 0.000000e+00 2.764852e-05 ; 0.417003 -2.764852e-05 0.000000e+00 4.233700e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 425 + CA_Lyso_49 ND2_Lyso_55 1 0.000000e+00 1.342436e-05 ; 0.392637 -1.342436e-05 0.000000e+00 1.742132e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 433 CA_Lyso_49 CE_Lyso_65 1 8.676007e-03 1.488267e-04 ; 0.507840 1.264442e-01 1.641801e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 507 CA_Lyso_49 NZ_Lyso_65 1 3.581651e-03 2.910505e-05 ; 0.448381 1.101890e-01 1.200815e-02 2.500000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 508 - CA_Lyso_49 CB_Lyso_66 1 0.000000e+00 4.016110e-05 ; 0.430180 -4.016110e-05 2.588775e-04 1.705000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 513 CA_Lyso_49 CG_Lyso_66 1 2.949812e-02 7.361766e-04 ; 0.540586 2.954927e-01 4.246722e-01 2.510000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 514 CA_Lyso_49 CD1_Lyso_66 1 1.146519e-02 1.038649e-04 ; 0.456578 3.163982e-01 6.349800e-01 6.247000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 515 CA_Lyso_49 CD2_Lyso_66 1 1.146519e-02 1.038649e-04 ; 0.456578 3.163982e-01 6.349800e-01 6.247000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 516 - CA_Lyso_49 CD_Lyso_69 1 0.000000e+00 1.556138e-05 ; 0.397500 -1.556138e-05 4.095550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 542 CA_Lyso_49 NE2_Lyso_69 1 4.176583e-03 4.524339e-05 ; 0.470387 9.638891e-02 9.207652e-03 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 544 CB_Lyso_49 CA_Lyso_50 1 0.000000e+00 2.074512e-05 ; 0.407139 -2.074512e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 391 CB_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.147114e-05 ; 0.387526 -1.147114e-05 9.999968e-01 8.022108e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 392 CB_Lyso_49 CG1_Lyso_50 1 1.503440e-03 7.561242e-06 ; 0.413921 7.473418e-02 9.684947e-01 2.299036e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 393 CB_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.708884e-05 ; 0.400614 -1.708884e-05 5.904435e-03 6.233030e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 394 CB_Lyso_49 CD_Lyso_50 1 3.926983e-03 2.098532e-05 ; 0.418128 1.837141e-01 8.939371e-01 2.606233e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 395 - CB_Lyso_49 C_Lyso_50 1 0.000000e+00 5.038572e-06 ; 0.361848 -5.038572e-06 1.146455e-03 6.368482e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 396 - CB_Lyso_49 CE_Lyso_65 1 0.000000e+00 1.167617e-05 ; 0.388098 -1.167617e-05 1.318447e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 507 - CB_Lyso_49 NZ_Lyso_65 1 0.000000e+00 5.066227e-06 ; 0.362013 -5.066227e-06 8.968825e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 508 - CB_Lyso_49 CA_Lyso_66 1 0.000000e+00 4.155710e-05 ; 0.431407 -4.155710e-05 1.061000e-05 2.707500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 512 + CB_Lyso_49 C_Lyso_50 1 0.000000e+00 4.873450e-06 ; 0.360844 -4.873450e-06 1.146455e-03 6.368482e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 396 + CB_Lyso_49 O_Lyso_50 1 0.000000e+00 1.446519e-06 ; 0.326107 -1.446519e-06 0.000000e+00 2.445503e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 397 + CB_Lyso_49 N_Lyso_51 1 0.000000e+00 2.927402e-06 ; 0.345839 -2.927402e-06 0.000000e+00 1.823955e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 398 + CB_Lyso_49 CA_Lyso_51 1 0.000000e+00 9.702848e-06 ; 0.382157 -9.702848e-06 0.000000e+00 1.364860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 399 + CB_Lyso_49 C_Lyso_51 1 0.000000e+00 2.796377e-06 ; 0.344521 -2.796377e-06 0.000000e+00 3.034694e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 400 + CB_Lyso_49 O_Lyso_51 1 0.000000e+00 2.093505e-06 ; 0.336310 -2.093505e-06 0.000000e+00 5.453472e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 401 + CB_Lyso_49 N_Lyso_52 1 0.000000e+00 1.505059e-06 ; 0.327187 -1.505059e-06 0.000000e+00 1.035264e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 402 + CB_Lyso_49 CA_Lyso_52 1 0.000000e+00 1.845112e-05 ; 0.403183 -1.845112e-05 0.000000e+00 3.213190e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 403 + CB_Lyso_49 CB_Lyso_52 1 0.000000e+00 1.626480e-05 ; 0.398967 -1.626480e-05 0.000000e+00 3.079501e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 404 + CB_Lyso_49 CG_Lyso_52 1 0.000000e+00 1.621341e-05 ; 0.398862 -1.621341e-05 0.000000e+00 2.871757e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 405 + CB_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.539455e-05 ; 0.414058 -2.539455e-05 0.000000e+00 2.534259e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 406 + CB_Lyso_49 NE_Lyso_52 1 0.000000e+00 3.286679e-06 ; 0.349191 -3.286679e-06 0.000000e+00 9.126882e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 407 + CB_Lyso_49 CZ_Lyso_52 1 0.000000e+00 6.418789e-06 ; 0.369222 -6.418789e-06 0.000000e+00 9.438340e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 408 + CB_Lyso_49 NH1_Lyso_52 1 0.000000e+00 6.453150e-06 ; 0.369386 -6.453150e-06 0.000000e+00 8.466932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 409 + CB_Lyso_49 NH2_Lyso_52 1 0.000000e+00 6.453150e-06 ; 0.369386 -6.453150e-06 0.000000e+00 8.466932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 410 + CB_Lyso_49 C_Lyso_52 1 0.000000e+00 2.083996e-06 ; 0.336182 -2.083996e-06 0.000000e+00 6.723757e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 411 + CB_Lyso_49 O_Lyso_52 1 0.000000e+00 2.942640e-06 ; 0.345988 -2.942640e-06 0.000000e+00 9.028702e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 412 + CB_Lyso_49 N_Lyso_53 1 0.000000e+00 2.882581e-06 ; 0.345394 -2.882581e-06 0.000000e+00 2.010465e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 413 + CB_Lyso_49 CA_Lyso_53 1 0.000000e+00 1.242090e-05 ; 0.390103 -1.242090e-05 0.000000e+00 1.303018e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 414 + CB_Lyso_49 CB_Lyso_53 1 0.000000e+00 1.317389e-05 ; 0.392021 -1.317389e-05 0.000000e+00 1.460639e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 415 + CB_Lyso_49 CG_Lyso_53 1 0.000000e+00 3.350479e-06 ; 0.349751 -3.350479e-06 0.000000e+00 1.691820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 416 + CB_Lyso_49 OD1_Lyso_53 1 0.000000e+00 4.470837e-06 ; 0.358261 -4.470837e-06 0.000000e+00 1.541657e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 417 + CB_Lyso_49 ND2_Lyso_53 1 0.000000e+00 8.990340e-06 ; 0.379736 -8.990340e-06 0.000000e+00 2.385755e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 418 + CB_Lyso_49 C_Lyso_53 1 0.000000e+00 4.828086e-06 ; 0.360563 -4.828086e-06 0.000000e+00 1.659337e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 419 + CB_Lyso_49 O_Lyso_53 1 0.000000e+00 1.640591e-06 ; 0.329547 -1.640591e-06 0.000000e+00 2.610337e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 420 + CB_Lyso_49 CA_Lyso_54 1 0.000000e+00 2.809145e-05 ; 0.417556 -2.809145e-05 0.000000e+00 4.783410e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 422 + CB_Lyso_49 CB_Lyso_54 1 0.000000e+00 1.592979e-05 ; 0.398276 -1.592979e-05 0.000000e+00 7.609980e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 423 + CB_Lyso_49 OG1_Lyso_54 1 0.000000e+00 2.361636e-06 ; 0.339704 -2.361636e-06 0.000000e+00 3.532897e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 387 424 + CB_Lyso_49 CG2_Lyso_54 1 0.000000e+00 9.592962e-06 ; 0.381794 -9.592962e-06 0.000000e+00 7.118087e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 425 + CB_Lyso_49 CG_Lyso_55 1 0.000000e+00 4.873376e-06 ; 0.360844 -4.873376e-06 0.000000e+00 1.766702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 431 + CB_Lyso_49 OD1_Lyso_55 1 0.000000e+00 1.521304e-06 ; 0.327480 -1.521304e-06 0.000000e+00 1.553587e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 432 + CB_Lyso_49 ND2_Lyso_55 1 0.000000e+00 5.133471e-06 ; 0.362411 -5.133471e-06 0.000000e+00 2.540797e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 433 CB_Lyso_49 CG_Lyso_66 1 1.340397e-02 1.391486e-04 ; 0.467062 3.227959e-01 7.181673e-01 7.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 514 CB_Lyso_49 CD1_Lyso_66 1 3.395258e-03 8.777843e-06 ; 0.370470 3.283203e-01 7.987172e-01 7.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 515 CB_Lyso_49 CD2_Lyso_66 1 3.395258e-03 8.777843e-06 ; 0.370470 3.283203e-01 7.987172e-01 7.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 516 - CB_Lyso_49 CD_Lyso_69 1 0.000000e+00 5.238366e-06 ; 0.363022 -5.238366e-06 7.090250e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 542 CB_Lyso_49 NE2_Lyso_69 1 2.168007e-03 1.269451e-05 ; 0.424547 9.256469e-02 8.554410e-03 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 544 C_Lyso_49 CG1_Lyso_50 1 0.000000e+00 7.345281e-06 ; 0.373394 -7.345281e-06 9.999787e-01 9.995857e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 393 C_Lyso_49 CG2_Lyso_50 1 0.000000e+00 2.715165e-05 ; 0.416373 -2.715165e-05 9.920301e-01 9.798330e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 394 @@ -29592,14 +32629,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_49 O_Lyso_50 1 0.000000e+00 7.191537e-06 ; 0.372736 -7.191537e-06 9.558870e-01 9.310936e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 397 C_Lyso_49 N_Lyso_51 1 0.000000e+00 2.753658e-06 ; 0.344080 -2.753658e-06 9.999995e-01 9.851708e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 398 C_Lyso_49 CA_Lyso_51 1 0.000000e+00 8.076106e-06 ; 0.376357 -8.076106e-06 9.722682e-01 7.058886e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 399 - C_Lyso_49 CG_Lyso_65 1 0.000000e+00 1.005775e-05 ; 0.383303 -1.005775e-05 3.077250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 505 + C_Lyso_49 C_Lyso_51 1 0.000000e+00 1.620319e-06 ; 0.329205 -1.620319e-06 0.000000e+00 5.608134e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 388 400 + C_Lyso_49 O_Lyso_51 1 0.000000e+00 6.777943e-07 ; 0.306143 -6.777943e-07 0.000000e+00 9.294283e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 401 + C_Lyso_49 N_Lyso_52 1 0.000000e+00 8.317791e-07 ; 0.311411 -8.317791e-07 0.000000e+00 2.374022e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 402 + C_Lyso_49 CA_Lyso_52 1 0.000000e+00 7.630563e-06 ; 0.374582 -7.630563e-06 0.000000e+00 3.154936e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 388 403 + C_Lyso_49 CB_Lyso_52 1 0.000000e+00 3.913477e-06 ; 0.354307 -3.913477e-06 0.000000e+00 2.670097e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 404 + C_Lyso_49 CG_Lyso_52 1 0.000000e+00 3.940462e-06 ; 0.354510 -3.940462e-06 0.000000e+00 1.933657e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 405 + C_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.904277e-06 ; 0.345610 -2.904277e-06 0.000000e+00 9.531998e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 406 + C_Lyso_49 NE_Lyso_52 1 0.000000e+00 1.526257e-06 ; 0.327569 -1.526257e-06 0.000000e+00 1.558637e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 407 + C_Lyso_49 O_Lyso_52 1 0.000000e+00 9.638267e-07 ; 0.315258 -9.638267e-07 0.000000e+00 4.255607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 412 + C_Lyso_49 CB_Lyso_53 1 0.000000e+00 6.629836e-06 ; 0.370219 -6.629836e-06 0.000000e+00 1.955947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 415 + C_Lyso_49 OD1_Lyso_53 1 0.000000e+00 8.392598e-07 ; 0.311643 -8.392598e-07 0.000000e+00 1.588365e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 417 + C_Lyso_49 ND2_Lyso_53 1 0.000000e+00 2.974548e-06 ; 0.346299 -2.974548e-06 0.000000e+00 3.726065e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 418 C_Lyso_49 CD_Lyso_65 1 2.737629e-03 2.075807e-05 ; 0.443236 9.026146e-02 8.183555e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 506 C_Lyso_49 CE_Lyso_65 1 3.113946e-03 1.518927e-05 ; 0.411817 1.595972e-01 3.107268e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 507 C_Lyso_49 NZ_Lyso_65 1 1.190828e-03 2.641975e-06 ; 0.361144 1.341867e-01 1.905565e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 508 C_Lyso_49 CG_Lyso_66 1 1.100558e-02 1.301338e-04 ; 0.477305 2.326891e-01 1.268252e-01 1.563000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 388 514 C_Lyso_49 CD1_Lyso_66 1 5.734079e-03 2.861008e-05 ; 0.413373 2.873084e-01 3.627919e-01 2.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 515 C_Lyso_49 CD2_Lyso_66 1 5.734079e-03 2.861008e-05 ; 0.413373 2.873084e-01 3.627919e-01 2.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 516 - C_Lyso_49 NE2_Lyso_69 1 0.000000e+00 3.585892e-06 ; 0.351736 -3.585892e-06 1.194625e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 544 O_Lyso_49 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 389 O_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.508922e-05 ; 0.396481 -1.508922e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 392 O_Lyso_49 CG1_Lyso_50 1 0.000000e+00 1.288451e-05 ; 0.391296 -1.288451e-05 9.236939e-01 5.134415e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 393 @@ -29609,10 +32656,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O_Lyso_50 1 0.000000e+00 5.555072e-06 ; 0.364802 -5.555072e-06 9.978106e-01 9.501816e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 397 O_Lyso_49 N_Lyso_51 1 0.000000e+00 4.737018e-06 ; 0.359991 -4.737018e-06 8.764995e-01 8.071556e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 398 O_Lyso_49 CA_Lyso_51 1 0.000000e+00 9.502163e-06 ; 0.381492 -9.502163e-06 1.843284e-01 4.338060e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 399 - O_Lyso_49 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 401 - O_Lyso_49 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 412 - O_Lyso_49 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 417 - O_Lyso_49 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 420 + O_Lyso_49 C_Lyso_51 1 0.000000e+00 5.469253e-07 ; 0.300719 -5.469253e-07 0.000000e+00 5.945933e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 400 + O_Lyso_49 O_Lyso_51 1 0.000000e+00 1.095712e-05 ; 0.386048 -1.095712e-05 0.000000e+00 2.217595e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 401 + O_Lyso_49 N_Lyso_52 1 0.000000e+00 5.243329e-07 ; 0.299664 -5.243329e-07 0.000000e+00 2.938337e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 402 + O_Lyso_49 CA_Lyso_52 1 0.000000e+00 3.830973e-06 ; 0.353679 -3.830973e-06 0.000000e+00 3.736741e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 403 + O_Lyso_49 CB_Lyso_52 1 0.000000e+00 3.922496e-06 ; 0.354375 -3.922496e-06 0.000000e+00 3.165125e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 404 + O_Lyso_49 CG_Lyso_52 1 0.000000e+00 4.622839e-06 ; 0.359260 -4.622839e-06 0.000000e+00 2.412439e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 405 + O_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.740405e-06 ; 0.343941 -2.740405e-06 0.000000e+00 1.350658e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 406 + O_Lyso_49 NE_Lyso_52 1 0.000000e+00 5.531854e-07 ; 0.301004 -5.531854e-07 0.000000e+00 3.910875e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 407 + O_Lyso_49 CZ_Lyso_52 1 0.000000e+00 9.181837e-07 ; 0.313986 -9.181837e-07 0.000000e+00 2.965735e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 408 + O_Lyso_49 NH1_Lyso_52 1 0.000000e+00 5.015076e-07 ; 0.298554 -5.015076e-07 0.000000e+00 1.933422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 409 + O_Lyso_49 NH2_Lyso_52 1 0.000000e+00 5.015076e-07 ; 0.298554 -5.015076e-07 0.000000e+00 1.933422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 410 + O_Lyso_49 C_Lyso_52 1 0.000000e+00 9.755236e-07 ; 0.315575 -9.755236e-07 0.000000e+00 4.668228e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 411 + O_Lyso_49 O_Lyso_52 1 0.000000e+00 9.404697e-06 ; 0.381164 -9.404697e-06 0.000000e+00 2.658263e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 412 + O_Lyso_49 CA_Lyso_53 1 0.000000e+00 4.441222e-06 ; 0.358062 -4.441222e-06 0.000000e+00 2.267050e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 414 + O_Lyso_49 CB_Lyso_53 1 0.000000e+00 2.235229e-06 ; 0.338151 -2.235229e-06 0.000000e+00 2.938665e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 415 + O_Lyso_49 CG_Lyso_53 1 0.000000e+00 8.889161e-07 ; 0.313140 -8.889161e-07 0.000000e+00 2.352715e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 416 + O_Lyso_49 OD1_Lyso_53 1 0.000000e+00 9.332620e-06 ; 0.380920 -9.332620e-06 0.000000e+00 1.258658e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 417 + O_Lyso_49 ND2_Lyso_53 1 0.000000e+00 9.907549e-07 ; 0.315983 -9.907549e-07 0.000000e+00 5.285307e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 389 418 + O_Lyso_49 O_Lyso_53 1 0.000000e+00 3.091674e-06 ; 0.347416 -3.091674e-06 0.000000e+00 1.759767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 420 O_Lyso_49 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 427 O_Lyso_49 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 432 O_Lyso_49 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 435 @@ -29635,8 +32697,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 CE_Lyso_65 1 5.986466e-04 4.688881e-07 ; 0.303610 1.910785e-01 5.694653e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 507 O_Lyso_49 NZ_Lyso_65 1 1.975573e-04 5.257477e-08 ; 0.253618 1.855875e-01 5.123649e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 389 508 O_Lyso_49 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 510 - O_Lyso_49 CA_Lyso_66 1 0.000000e+00 4.647400e-06 ; 0.359419 -4.647400e-06 6.618400e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 512 - O_Lyso_49 CB_Lyso_66 1 0.000000e+00 3.029339e-06 ; 0.346827 -3.029339e-06 5.366500e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 513 O_Lyso_49 CG_Lyso_66 1 4.631841e-03 2.609786e-05 ; 0.421834 2.055144e-01 7.518089e-02 5.425000e-07 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 514 O_Lyso_49 CD1_Lyso_66 1 1.505465e-03 2.806912e-06 ; 0.350827 2.018611e-01 7.007723e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 389 515 O_Lyso_49 CD2_Lyso_66 1 1.505465e-03 2.806912e-06 ; 0.350827 2.018611e-01 7.007723e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 389 516 @@ -29644,7 +32704,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 529 O_Lyso_49 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 534 O_Lyso_49 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 537 - O_Lyso_49 CD_Lyso_69 1 0.000000e+00 1.100188e-06 ; 0.318754 -1.100188e-06 1.658675e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 542 O_Lyso_49 OE1_Lyso_69 1 2.630326e-03 9.545708e-06 ; 0.392012 1.811970e-01 4.708555e-02 1.064500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 543 O_Lyso_49 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 546 O_Lyso_49 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 389 551 @@ -29769,7 +32828,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 389 1284 N_Lyso_50 CD_Lyso_50 1 0.000000e+00 2.711533e-06 ; 0.343638 -2.711533e-06 1.000000e+00 9.402291e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 395 N_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.653111e-06 ; 0.343015 -2.653111e-06 1.000000e+00 9.709963e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 399 - N_Lyso_50 CD_Lyso_65 1 0.000000e+00 3.731917e-06 ; 0.352908 -3.731917e-06 1.304585e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 506 + N_Lyso_50 C_Lyso_51 1 0.000000e+00 8.247472e-07 ; 0.311191 -8.247472e-07 0.000000e+00 3.665025e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 390 400 + N_Lyso_50 O_Lyso_51 1 0.000000e+00 2.774623e-07 ; 0.284184 -2.774623e-07 0.000000e+00 3.630001e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 390 401 + N_Lyso_50 N_Lyso_52 1 0.000000e+00 3.555060e-07 ; 0.290115 -3.555060e-07 0.000000e+00 1.304142e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 390 402 + N_Lyso_50 CA_Lyso_52 1 0.000000e+00 2.353592e-06 ; 0.339608 -2.353592e-06 0.000000e+00 7.628895e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 390 403 + N_Lyso_50 CB_Lyso_52 1 0.000000e+00 4.228327e-06 ; 0.356599 -4.228327e-06 0.000000e+00 3.850160e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 404 + N_Lyso_50 CG_Lyso_52 1 0.000000e+00 4.314367e-06 ; 0.357199 -4.314367e-06 0.000000e+00 4.487267e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 405 N_Lyso_50 CE_Lyso_65 1 2.223083e-03 1.286548e-05 ; 0.423719 9.603407e-02 9.144997e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 507 N_Lyso_50 CD1_Lyso_66 1 3.764925e-03 2.170559e-05 ; 0.423450 1.632605e-01 3.334208e-02 6.500000e-08 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 515 N_Lyso_50 CD2_Lyso_66 1 3.764925e-03 2.170559e-05 ; 0.423450 1.632605e-01 3.334208e-02 6.500000e-08 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 516 @@ -29780,30 +32844,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_50 CB_Lyso_52 1 5.848167e-03 1.169723e-04 ; 0.521007 7.309649e-02 5.025870e-01 1.231249e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 404 CA_Lyso_50 CG_Lyso_52 1 7.007351e-03 9.518671e-05 ; 0.488469 1.289649e-01 9.503168e-01 7.945342e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 405 CA_Lyso_50 CD_Lyso_52 1 1.162286e-02 2.484408e-04 ; 0.526807 1.359388e-01 2.690406e-01 1.966896e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 406 - CA_Lyso_50 NE_Lyso_52 1 0.000000e+00 9.001231e-06 ; 0.379774 -9.001231e-06 7.625050e-04 2.613497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 407 + CA_Lyso_50 NE_Lyso_52 1 0.000000e+00 8.264393e-06 ; 0.377081 -8.264393e-06 7.625050e-04 2.613497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 407 + CA_Lyso_50 CZ_Lyso_52 1 0.000000e+00 1.443203e-05 ; 0.395012 -1.443203e-05 0.000000e+00 2.877990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 408 + CA_Lyso_50 NH1_Lyso_52 1 0.000000e+00 8.149765e-06 ; 0.376642 -8.149765e-06 0.000000e+00 2.367145e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 409 + CA_Lyso_50 NH2_Lyso_52 1 0.000000e+00 8.149765e-06 ; 0.376642 -8.149765e-06 0.000000e+00 2.367145e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 410 CA_Lyso_50 C_Lyso_52 1 0.000000e+00 4.037789e-06 ; 0.355232 -4.037789e-06 4.370867e-03 2.252084e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 411 CA_Lyso_50 O_Lyso_52 1 0.000000e+00 9.327122e-06 ; 0.380901 -9.327122e-06 4.201978e-02 3.294490e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 391 412 + CA_Lyso_50 N_Lyso_53 1 0.000000e+00 8.128004e-06 ; 0.376558 -8.128004e-06 0.000000e+00 2.323072e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 413 + CA_Lyso_50 CA_Lyso_53 1 0.000000e+00 2.156227e-05 ; 0.408452 -2.156227e-05 0.000000e+00 7.419632e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 414 + CA_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.197361e-05 ; 0.388913 -1.197361e-05 0.000000e+00 7.093177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 415 + CA_Lyso_50 CG_Lyso_53 1 0.000000e+00 1.459632e-05 ; 0.395385 -1.459632e-05 0.000000e+00 3.125030e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 416 + CA_Lyso_50 OD1_Lyso_53 1 0.000000e+00 4.838571e-06 ; 0.360628 -4.838571e-06 0.000000e+00 4.239207e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 391 417 + CA_Lyso_50 ND2_Lyso_53 1 0.000000e+00 9.001133e-06 ; 0.379774 -9.001133e-06 0.000000e+00 9.527912e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 418 CA_Lyso_50 CB_Lyso_54 1 2.119197e-02 7.094246e-04 ; 0.567705 1.582618e-01 8.486597e-02 4.037790e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 423 CA_Lyso_50 CG2_Lyso_54 1 1.212048e-02 1.341998e-04 ; 0.472105 2.736706e-01 9.647590e-01 4.981517e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 425 - CA_Lyso_50 CB_Lyso_58 1 0.000000e+00 1.049464e-04 ; 0.466030 -1.049464e-04 2.827000e-05 7.515750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 449 + CA_Lyso_50 ND2_Lyso_55 1 0.000000e+00 1.340249e-05 ; 0.392584 -1.340249e-05 0.000000e+00 1.723127e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 433 CA_Lyso_50 CG2_Lyso_58 1 1.216556e-02 2.499188e-04 ; 0.523333 1.480490e-01 2.488115e-02 7.578250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 451 CA_Lyso_50 CA_Lyso_62 1 1.452850e-02 4.904016e-04 ; 0.568489 1.076043e-01 1.142552e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 480 CA_Lyso_50 CB_Lyso_62 1 2.155760e-02 4.934258e-04 ; 0.532848 2.354609e-01 1.337734e-01 3.700000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 481 CA_Lyso_50 CG_Lyso_62 1 2.525368e-02 5.084015e-04 ; 0.521571 3.136046e-01 6.017480e-01 2.299500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 482 CA_Lyso_50 CD_Lyso_62 1 1.184392e-02 1.759493e-04 ; 0.495810 1.993166e-01 6.672869e-02 5.337000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 483 - CA_Lyso_50 OE1_Lyso_62 1 0.000000e+00 3.697916e-06 ; 0.352639 -3.697916e-06 7.497675e-04 2.234250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 391 484 - CA_Lyso_50 OE2_Lyso_62 1 0.000000e+00 3.697916e-06 ; 0.352639 -3.697916e-06 7.497675e-04 2.234250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 391 485 CA_Lyso_50 CG_Lyso_65 1 9.802225e-03 1.832114e-04 ; 0.515155 1.311103e-01 1.796035e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 505 CA_Lyso_50 CD_Lyso_65 1 8.770504e-03 8.713417e-05 ; 0.463654 2.206991e-01 1.006945e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 506 CA_Lyso_50 CE_Lyso_65 1 4.987059e-03 2.741036e-05 ; 0.420093 2.268372e-01 1.133188e-01 3.584000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 507 CA_Lyso_50 NZ_Lyso_65 1 3.573698e-03 1.481583e-05 ; 0.400806 2.155012e-01 9.111027e-02 4.999750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 508 - CA_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.439600e-05 ; 0.424661 -3.439600e-05 8.472125e-04 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 513 CA_Lyso_50 CG_Lyso_66 1 3.053822e-02 8.224918e-04 ; 0.547496 2.834626e-01 3.369136e-01 7.466250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 514 CA_Lyso_50 CD1_Lyso_66 1 1.648895e-02 2.483702e-04 ; 0.496956 2.736696e-01 2.790477e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 515 CA_Lyso_50 CD2_Lyso_66 1 1.648895e-02 2.483702e-04 ; 0.496956 2.736696e-01 2.790477e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 516 CB_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.540712e-05 ; 0.414076 -2.540712e-05 9.999764e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 399 CB_Lyso_50 C_Lyso_51 1 0.000000e+00 1.059268e-05 ; 0.384961 -1.059268e-05 9.902823e-01 6.556947e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 400 - CB_Lyso_50 O_Lyso_51 1 0.000000e+00 5.579080e-06 ; 0.364933 -5.579080e-06 3.584050e-04 3.784564e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 401 + CB_Lyso_50 O_Lyso_51 1 0.000000e+00 4.695783e-06 ; 0.359729 -4.695783e-06 3.584050e-04 3.784564e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 401 CB_Lyso_50 N_Lyso_52 1 1.695884e-03 7.264248e-06 ; 0.402994 9.897867e-02 9.933197e-01 1.478860e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 402 CB_Lyso_50 CA_Lyso_52 1 5.222884e-03 7.086378e-05 ; 0.488374 9.623578e-02 9.957156e-01 1.562772e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 403 CB_Lyso_50 CB_Lyso_52 1 6.019118e-03 7.241170e-05 ; 0.478681 1.250826e-01 9.360989e-01 8.433539e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 404 @@ -29815,10 +32885,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_50 NH2_Lyso_52 1 5.237784e-03 5.320678e-05 ; 0.465375 1.289045e-01 8.400787e-02 7.031832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 410 CB_Lyso_50 C_Lyso_52 1 5.946015e-03 7.805524e-05 ; 0.485694 1.132374e-01 3.661507e-01 4.143219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 411 CB_Lyso_50 O_Lyso_52 1 2.892762e-03 1.624837e-05 ; 0.421615 1.287524e-01 6.381064e-01 5.356888e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 412 + CB_Lyso_50 N_Lyso_53 1 0.000000e+00 8.698994e-06 ; 0.378695 -8.698994e-06 0.000000e+00 3.803997e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 413 + CB_Lyso_50 CA_Lyso_53 1 0.000000e+00 3.466816e-05 ; 0.424940 -3.466816e-05 0.000000e+00 1.916933e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 414 + CB_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.680748e-05 ; 0.400060 -1.680748e-05 0.000000e+00 1.321317e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 415 + CB_Lyso_50 CG_Lyso_53 1 0.000000e+00 5.424989e-06 ; 0.364083 -5.424989e-06 0.000000e+00 7.785837e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 416 + CB_Lyso_50 OD1_Lyso_53 1 0.000000e+00 4.902364e-06 ; 0.361022 -4.902364e-06 0.000000e+00 8.401622e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 417 + CB_Lyso_50 ND2_Lyso_53 1 0.000000e+00 9.870076e-06 ; 0.382701 -9.870076e-06 0.000000e+00 1.541206e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 418 + CB_Lyso_50 O_Lyso_53 1 0.000000e+00 4.348114e-06 ; 0.357431 -4.348114e-06 0.000000e+00 1.957795e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 420 CB_Lyso_50 CA_Lyso_54 1 3.255601e-02 1.018611e-03 ; 0.561345 2.601321e-01 4.584787e-01 3.071867e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 422 CB_Lyso_50 CB_Lyso_54 1 1.359395e-02 1.763181e-04 ; 0.484721 2.620199e-01 9.893950e-01 6.392587e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 423 CB_Lyso_50 OG1_Lyso_54 1 1.071653e-03 2.174316e-06 ; 0.355804 1.320463e-01 2.951811e-02 2.325850e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 392 424 CB_Lyso_50 CG2_Lyso_54 1 1.831142e-03 3.321456e-06 ; 0.349222 2.523802e-01 9.991797e-01 7.771580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 425 + CB_Lyso_50 ND2_Lyso_55 1 0.000000e+00 1.397828e-05 ; 0.393962 -1.397828e-05 0.000000e+00 2.299985e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 433 CB_Lyso_50 CA_Lyso_58 1 2.381246e-02 8.099102e-04 ; 0.569209 1.750297e-01 4.181649e-02 9.867000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 448 CB_Lyso_50 CB_Lyso_58 1 3.075315e-02 7.068712e-04 ; 0.533222 3.344867e-01 8.993437e-01 2.067350e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 449 CB_Lyso_50 CG2_Lyso_58 1 9.711748e-03 6.941289e-05 ; 0.438891 3.396993e-01 9.942307e-01 1.925275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 451 @@ -29829,20 +32907,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_50 CD_Lyso_62 1 8.938256e-03 5.881355e-05 ; 0.432883 3.396004e-01 9.923404e-01 7.916500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 483 CB_Lyso_50 OE1_Lyso_62 1 7.075139e-03 3.933602e-05 ; 0.420897 3.181409e-01 6.566348e-01 3.403250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 392 484 CB_Lyso_50 OE2_Lyso_62 1 7.075139e-03 3.933602e-05 ; 0.420897 3.181409e-01 6.566348e-01 3.403250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 392 485 - CB_Lyso_50 C_Lyso_62 1 0.000000e+00 1.378876e-05 ; 0.393514 -1.378876e-05 9.958850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 486 - CB_Lyso_50 O_Lyso_62 1 0.000000e+00 4.624911e-06 ; 0.359274 -4.624911e-06 6.857050e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 487 - CB_Lyso_50 CB_Lyso_65 1 0.000000e+00 3.356654e-05 ; 0.423798 -3.356654e-05 1.004787e-03 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 504 CB_Lyso_50 CD_Lyso_65 1 1.008846e-02 1.514579e-04 ; 0.496681 1.679954e-01 3.652269e-02 2.499750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 506 CB_Lyso_50 CE_Lyso_65 1 8.025412e-03 9.176785e-05 ; 0.474647 1.754624e-01 4.216615e-02 2.569000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 507 CB_Lyso_50 NZ_Lyso_65 1 5.256965e-03 4.976639e-05 ; 0.459939 1.388270e-01 2.083546e-02 7.425000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 508 - CB_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.659097e-05 ; 0.426856 -3.659097e-05 5.394525e-04 3.461500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 513 CB_Lyso_50 CG_Lyso_66 1 2.861281e-02 7.129953e-04 ; 0.540449 2.870611e-01 3.610695e-01 7.227250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 514 CB_Lyso_50 CD1_Lyso_66 1 1.258038e-02 1.620808e-04 ; 0.484179 2.441158e-01 1.580149e-01 7.085000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 515 CB_Lyso_50 CD2_Lyso_66 1 1.258038e-02 1.620808e-04 ; 0.484179 2.441158e-01 1.580149e-01 7.085000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 516 CG1_Lyso_50 O_Lyso_50 1 0.000000e+00 9.412284e-06 ; 0.381190 -9.412284e-06 9.676771e-01 9.791128e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 397 CG1_Lyso_50 N_Lyso_51 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.927619e-01 9.880204e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 398 CG1_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.104812e-04 ; 0.493857 -2.104812e-04 2.145621e-02 4.489167e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 399 - CG1_Lyso_50 C_Lyso_51 1 0.000000e+00 5.887055e-06 ; 0.366571 -5.887055e-06 1.312150e-03 1.465279e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 400 + CG1_Lyso_50 C_Lyso_51 1 0.000000e+00 5.796447e-06 ; 0.366098 -5.796447e-06 1.312150e-03 1.465279e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 400 + CG1_Lyso_50 O_Lyso_51 1 0.000000e+00 4.605721e-06 ; 0.359149 -4.605721e-06 0.000000e+00 1.229985e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 401 CG1_Lyso_50 N_Lyso_52 1 0.000000e+00 3.597444e-06 ; 0.351830 -3.597444e-06 2.391582e-03 3.713956e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 402 CG1_Lyso_50 CA_Lyso_52 1 0.000000e+00 2.940139e-04 ; 0.507805 -2.940139e-04 8.131690e-03 5.487484e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 403 CG1_Lyso_50 CB_Lyso_52 1 0.000000e+00 2.151892e-04 ; 0.494768 -2.151892e-04 1.073226e-02 3.138534e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 404 @@ -29850,14 +32925,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_50 CD_Lyso_52 1 4.486294e-03 6.217578e-05 ; 0.490105 8.092713e-02 6.456113e-02 1.360396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 406 CG1_Lyso_50 NE_Lyso_52 1 3.224250e-03 2.275964e-05 ; 0.437982 1.141911e-01 3.764787e-02 4.182625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 407 CG1_Lyso_50 CZ_Lyso_52 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 1.263719e-02 4.797900e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 408 - CG1_Lyso_50 NH1_Lyso_52 1 0.000000e+00 7.226423e-05 ; 0.451763 -7.226423e-05 1.407280e-02 4.779447e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 409 - CG1_Lyso_50 NH2_Lyso_52 1 0.000000e+00 7.226423e-05 ; 0.451763 -7.226423e-05 1.407280e-02 4.779447e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 410 - CG1_Lyso_50 C_Lyso_52 1 0.000000e+00 5.265274e-06 ; 0.363177 -5.265274e-06 3.395850e-04 1.847802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 411 - CG1_Lyso_50 O_Lyso_52 1 0.000000e+00 4.680159e-06 ; 0.359629 -4.680159e-06 1.383067e-03 2.271958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 412 + CG1_Lyso_50 NH1_Lyso_52 1 0.000000e+00 4.150631e-06 ; 0.356049 -4.150631e-06 0.000000e+00 3.352937e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 409 + CG1_Lyso_50 NH2_Lyso_52 1 0.000000e+00 4.150631e-06 ; 0.356049 -4.150631e-06 0.000000e+00 3.352937e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 410 + CG1_Lyso_50 C_Lyso_52 1 0.000000e+00 3.866053e-06 ; 0.353948 -3.866053e-06 3.395850e-04 1.847802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 411 + CG1_Lyso_50 O_Lyso_52 1 0.000000e+00 4.667542e-06 ; 0.359548 -4.667542e-06 1.383067e-03 2.271958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 412 + CG1_Lyso_50 N_Lyso_53 1 0.000000e+00 3.900977e-06 ; 0.354213 -3.900977e-06 0.000000e+00 2.150102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 413 + CG1_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.532778e-05 ; 0.396999 -1.532778e-05 0.000000e+00 1.049362e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 414 + CG1_Lyso_50 CB_Lyso_53 1 0.000000e+00 8.442001e-06 ; 0.377749 -8.442001e-06 0.000000e+00 8.169297e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 415 + CG1_Lyso_50 CG_Lyso_53 1 0.000000e+00 2.319618e-06 ; 0.339197 -2.319618e-06 0.000000e+00 6.245792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 416 + CG1_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.959941e-06 ; 0.346157 -2.959941e-06 0.000000e+00 5.954447e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 417 + CG1_Lyso_50 ND2_Lyso_53 1 0.000000e+00 4.803179e-06 ; 0.360408 -4.803179e-06 0.000000e+00 1.073264e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 393 418 CG1_Lyso_50 CA_Lyso_54 1 1.152799e-02 2.707643e-04 ; 0.535147 1.227032e-01 1.902321e-02 1.794140e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 422 CG1_Lyso_50 CB_Lyso_54 1 1.311509e-02 1.523261e-04 ; 0.475883 2.822983e-01 9.076114e-01 3.969545e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 423 CG1_Lyso_50 OG1_Lyso_54 1 6.139267e-04 9.003850e-07 ; 0.337069 1.046513e-01 1.079438e-02 1.287187e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 393 424 CG1_Lyso_50 CG2_Lyso_54 1 2.166729e-03 4.252071e-06 ; 0.353834 2.760253e-01 9.864884e-01 4.868067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 393 425 + CG1_Lyso_50 ND2_Lyso_55 1 0.000000e+00 6.561222e-06 ; 0.369898 -6.561222e-06 0.000000e+00 1.827875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 393 433 CG1_Lyso_50 CA_Lyso_58 1 2.466301e-02 5.219453e-04 ; 0.525932 2.913448e-01 3.920939e-01 3.363750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 448 CG1_Lyso_50 CB_Lyso_58 1 1.084671e-02 8.654753e-05 ; 0.447019 3.398455e-01 9.970309e-01 1.103675e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 449 CG1_Lyso_50 CG1_Lyso_58 1 1.532320e-02 2.178382e-04 ; 0.492188 2.694667e-01 2.573685e-01 2.220275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 450 @@ -29871,8 +32953,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_50 OE2_Lyso_62 1 1.111743e-03 1.482342e-06 ; 0.331760 2.084492e-01 7.954887e-02 2.502000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 393 485 CG1_Lyso_50 C_Lyso_62 1 7.262857e-03 6.265223e-05 ; 0.452868 2.104837e-01 8.272478e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 486 CG1_Lyso_50 O_Lyso_62 1 3.264668e-03 1.612748e-05 ; 0.412687 1.652157e-01 3.462046e-02 6.182500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 487 - CG1_Lyso_50 CA_Lyso_63 1 0.000000e+00 3.794255e-05 ; 0.428148 -3.794255e-05 4.085450e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 489 - CG1_Lyso_50 CA_Lyso_65 1 0.000000e+00 6.186177e-05 ; 0.445949 -6.186177e-05 2.985000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 503 CG1_Lyso_50 CD_Lyso_65 1 7.253531e-03 8.218978e-05 ; 0.473927 1.600373e-01 3.133693e-02 5.802000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 506 CG1_Lyso_50 CE_Lyso_65 1 5.904896e-03 5.714532e-05 ; 0.461631 1.525400e-01 2.712704e-02 7.129500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 507 CG1_Lyso_50 CB_Lyso_66 1 9.210996e-03 1.232322e-04 ; 0.487233 1.721191e-01 3.953885e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 513 @@ -29895,14 +32975,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_50 NH2_Lyso_52 1 3.605880e-03 1.559208e-05 ; 0.403629 2.084771e-01 5.582049e-01 1.010546e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 410 CG2_Lyso_50 C_Lyso_52 1 0.000000e+00 1.959365e-05 ; 0.405206 -1.959365e-05 7.607205e-02 4.946230e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 411 CG2_Lyso_50 O_Lyso_52 1 0.000000e+00 1.582332e-05 ; 0.398054 -1.582332e-05 9.630365e-02 5.227880e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 412 - CG2_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.896896e-05 ; 0.404114 -1.896896e-05 7.876200e-04 2.699016e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 414 + CG2_Lyso_50 N_Lyso_53 1 0.000000e+00 1.409116e-06 ; 0.325396 -1.409116e-06 0.000000e+00 9.386345e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 413 + CG2_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.677749e-05 ; 0.400001 -1.677749e-05 7.876200e-04 2.699016e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 414 + CG2_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.564071e-05 ; 0.397669 -1.564071e-05 0.000000e+00 1.764861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 415 + CG2_Lyso_50 CG_Lyso_53 1 0.000000e+00 3.129969e-06 ; 0.347772 -3.129969e-06 0.000000e+00 1.460146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 416 + CG2_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.899594e-06 ; 0.345564 -2.899594e-06 0.000000e+00 1.268560e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 417 + CG2_Lyso_50 ND2_Lyso_53 1 0.000000e+00 7.156898e-06 ; 0.372586 -7.156898e-06 0.000000e+00 1.969872e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 418 + CG2_Lyso_50 C_Lyso_53 1 0.000000e+00 5.052824e-06 ; 0.361933 -5.052824e-06 0.000000e+00 2.264897e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 419 + CG2_Lyso_50 O_Lyso_53 1 0.000000e+00 1.689555e-06 ; 0.330355 -1.689555e-06 0.000000e+00 3.229970e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 420 CG2_Lyso_50 CA_Lyso_54 1 1.049039e-02 1.992279e-04 ; 0.516527 1.380936e-01 6.872529e-02 4.820282e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 422 CG2_Lyso_50 CB_Lyso_54 1 1.154511e-02 1.424823e-04 ; 0.480722 2.338702e-01 7.833899e-01 8.700237e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 423 CG2_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.238784e-06 ; 0.338195 -2.238784e-06 5.616242e-03 3.420157e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 394 424 CG2_Lyso_50 CG2_Lyso_54 1 1.483811e-03 2.273698e-06 ; 0.339541 2.420831e-01 9.943194e-01 9.428527e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 394 425 + CG2_Lyso_50 CG_Lyso_55 1 0.000000e+00 4.768963e-06 ; 0.360193 -4.768963e-06 0.000000e+00 1.528937e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 431 + CG2_Lyso_50 ND2_Lyso_55 1 0.000000e+00 5.139559e-06 ; 0.362446 -5.139559e-06 0.000000e+00 2.562310e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 433 CG2_Lyso_50 CA_Lyso_58 1 1.608234e-02 2.983374e-04 ; 0.514509 2.167357e-01 9.330046e-02 7.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 448 CG2_Lyso_50 CB_Lyso_58 1 1.673368e-02 2.221239e-04 ; 0.486595 3.151575e-01 6.200002e-01 2.164600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 449 - CG2_Lyso_50 CG1_Lyso_58 1 0.000000e+00 1.629189e-05 ; 0.399023 -1.629189e-05 9.585000e-05 3.967100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 450 CG2_Lyso_50 CG2_Lyso_58 1 6.257493e-03 2.957623e-05 ; 0.409660 3.309770e-01 8.406116e-01 2.294350e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 394 451 CG2_Lyso_50 CA_Lyso_62 1 1.845387e-02 2.695544e-04 ; 0.494417 3.158411e-01 6.282102e-01 4.960750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 480 CG2_Lyso_50 CB_Lyso_62 1 5.732207e-03 2.423944e-05 ; 0.402130 3.388918e-01 9.789015e-01 7.449000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 481 @@ -29910,17 +32998,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_50 CD_Lyso_62 1 1.229551e-03 1.112700e-06 ; 0.311008 3.396680e-01 9.936325e-01 7.494000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 483 CG2_Lyso_50 OE1_Lyso_62 1 8.126682e-04 4.868794e-07 ; 0.290347 3.391135e-01 9.830870e-01 4.915500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 394 484 CG2_Lyso_50 OE2_Lyso_62 1 8.126682e-04 4.868794e-07 ; 0.290347 3.391135e-01 9.830870e-01 4.915500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 394 485 - CG2_Lyso_50 CA_Lyso_65 1 0.000000e+00 2.494627e-05 ; 0.413444 -2.494627e-05 1.032743e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 503 CG2_Lyso_50 CD_Lyso_65 1 3.659979e-03 2.456535e-05 ; 0.434318 1.363246e-01 1.985592e-02 3.025250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 506 CG2_Lyso_50 CE_Lyso_65 1 4.570141e-03 3.404492e-05 ; 0.441930 1.533723e-01 2.756496e-02 2.894500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 507 CG2_Lyso_50 NZ_Lyso_65 1 2.681148e-03 1.413195e-05 ; 0.417170 1.271685e-01 1.664843e-02 2.819250e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 508 - CG2_Lyso_50 C_Lyso_65 1 0.000000e+00 5.322486e-06 ; 0.363504 -5.322486e-06 6.310850e-04 1.442750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 509 - CG2_Lyso_50 N_Lyso_66 1 0.000000e+00 3.031268e-06 ; 0.346845 -3.031268e-06 7.243350e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 511 CD_Lyso_50 C_Lyso_50 1 0.000000e+00 1.209282e-05 ; 0.389234 -1.209282e-05 9.980852e-01 9.518262e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 396 CD_Lyso_50 O_Lyso_50 1 0.000000e+00 8.639729e-06 ; 0.378479 -8.639729e-06 2.979469e-01 2.401818e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 397 CD_Lyso_50 N_Lyso_51 1 0.000000e+00 4.622872e-06 ; 0.359260 -4.622872e-06 3.456685e-03 2.436710e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 398 - CD_Lyso_50 CA_Lyso_51 1 0.000000e+00 9.174873e-06 ; 0.380379 -9.174873e-06 1.380490e-03 7.094356e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 399 - CD_Lyso_50 C_Lyso_51 1 0.000000e+00 3.547373e-06 ; 0.351419 -3.547373e-06 4.042875e-04 1.996921e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 400 + CD_Lyso_50 CA_Lyso_51 1 0.000000e+00 9.099478e-06 ; 0.380118 -9.099478e-06 1.380490e-03 7.094356e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 399 + CD_Lyso_50 C_Lyso_51 1 0.000000e+00 2.629320e-06 ; 0.342757 -2.629320e-06 4.042875e-04 1.996921e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 400 + CD_Lyso_50 O_Lyso_51 1 0.000000e+00 2.094339e-06 ; 0.336321 -2.094339e-06 0.000000e+00 4.555700e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 401 CD_Lyso_50 N_Lyso_52 1 0.000000e+00 2.085373e-06 ; 0.336201 -2.085373e-06 1.499802e-03 1.137627e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 402 CD_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.383604e-05 ; 0.393626 -1.383604e-05 2.749540e-03 2.821255e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 403 CD_Lyso_50 CB_Lyso_52 1 0.000000e+00 1.038053e-05 ; 0.384313 -1.038053e-05 3.312412e-03 2.142565e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 404 @@ -29930,18 +33016,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_50 CZ_Lyso_52 1 0.000000e+00 2.311548e-06 ; 0.339098 -2.311548e-06 2.661925e-03 7.329372e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 408 CD_Lyso_50 NH1_Lyso_52 1 0.000000e+00 3.112314e-06 ; 0.347608 -3.112314e-06 2.674145e-03 9.080485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 409 CD_Lyso_50 NH2_Lyso_52 1 0.000000e+00 3.112314e-06 ; 0.347608 -3.112314e-06 2.674145e-03 9.080485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 410 - CD_Lyso_50 C_Lyso_52 1 0.000000e+00 2.611351e-06 ; 0.342562 -2.611351e-06 9.181950e-04 1.057179e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 411 - CD_Lyso_50 O_Lyso_52 1 0.000000e+00 3.078813e-06 ; 0.347295 -3.078813e-06 1.079172e-03 1.781338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 412 + CD_Lyso_50 C_Lyso_52 1 0.000000e+00 2.285848e-06 ; 0.338782 -2.285848e-06 9.181950e-04 1.057179e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 411 + CD_Lyso_50 O_Lyso_52 1 0.000000e+00 3.012363e-06 ; 0.346664 -3.012363e-06 1.079172e-03 1.781338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 412 + CD_Lyso_50 N_Lyso_53 1 0.000000e+00 2.799649e-06 ; 0.344555 -2.799649e-06 0.000000e+00 1.649637e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 413 + CD_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.651573e-05 ; 0.399477 -1.651573e-05 0.000000e+00 1.104698e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 414 + CD_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.208186e-05 ; 0.389204 -1.208186e-05 0.000000e+00 9.078495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 415 + CD_Lyso_50 CG_Lyso_53 1 0.000000e+00 2.848940e-06 ; 0.345057 -2.848940e-06 0.000000e+00 8.853655e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 416 + CD_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.793743e-06 ; 0.344494 -2.793743e-06 0.000000e+00 7.851485e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 417 + CD_Lyso_50 ND2_Lyso_53 1 0.000000e+00 7.403677e-06 ; 0.373641 -7.403677e-06 0.000000e+00 1.333161e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 418 + CD_Lyso_50 O_Lyso_53 1 0.000000e+00 1.508639e-06 ; 0.327252 -1.508639e-06 0.000000e+00 1.470312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 420 CD_Lyso_50 CA_Lyso_54 1 0.000000e+00 2.517736e-05 ; 0.413762 -2.517736e-05 2.644452e-03 3.932187e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 422 CD_Lyso_50 CB_Lyso_54 1 0.000000e+00 3.106690e-05 ; 0.421074 -3.106690e-05 1.139486e-02 7.332317e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 423 - CD_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.980454e-06 ; 0.346357 -2.980454e-06 1.622975e-04 2.795100e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 395 424 + CD_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.287273e-06 ; 0.338800 -2.287273e-06 1.622975e-04 2.795100e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 395 424 CD_Lyso_50 CG2_Lyso_54 1 2.964397e-03 1.116936e-05 ; 0.394471 1.966909e-01 3.452538e-01 7.841480e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 425 + CD_Lyso_50 CG_Lyso_55 1 0.000000e+00 4.817267e-06 ; 0.360496 -4.817267e-06 0.000000e+00 1.634670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 431 + CD_Lyso_50 ND2_Lyso_55 1 0.000000e+00 5.224771e-06 ; 0.362943 -5.224771e-06 0.000000e+00 2.883272e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 433 CD_Lyso_50 CA_Lyso_58 1 1.506987e-02 2.623938e-04 ; 0.509105 2.163742e-01 9.265372e-02 2.677525e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 448 CD_Lyso_50 CB_Lyso_58 1 1.033709e-02 7.924609e-05 ; 0.444048 3.371003e-01 9.457297e-01 4.153675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 449 CD_Lyso_50 CG1_Lyso_58 1 1.223477e-02 1.350027e-04 ; 0.471836 2.771976e-01 2.986498e-01 5.194450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 450 CD_Lyso_50 CG2_Lyso_58 1 3.126058e-03 7.233662e-06 ; 0.363686 3.377348e-01 9.573475e-01 3.776500e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 451 CD_Lyso_50 CD_Lyso_58 1 6.112823e-03 2.888528e-05 ; 0.409643 3.234052e-01 7.266378e-01 8.003500e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 452 - CD_Lyso_50 N_Lyso_62 1 0.000000e+00 3.901794e-06 ; 0.354219 -3.901794e-06 9.081750e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 479 CD_Lyso_50 CA_Lyso_62 1 6.134021e-03 2.769533e-05 ; 0.406546 3.396440e-01 9.931739e-01 9.801750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 480 CD_Lyso_50 CB_Lyso_62 1 2.833184e-03 5.903261e-06 ; 0.357385 3.399362e-01 9.987735e-01 7.499750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 481 CD_Lyso_50 CG_Lyso_62 1 4.043605e-03 1.204332e-05 ; 0.379312 3.394152e-01 9.888093e-01 1.247750e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 482 @@ -29964,7 +33058,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_50 CG_Lyso_66 1 2.852592e-03 5.991600e-06 ; 0.357863 3.395287e-01 9.909725e-01 7.725500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 514 CD_Lyso_50 CD1_Lyso_66 1 2.219821e-03 3.637295e-06 ; 0.343355 3.386862e-01 9.750354e-01 7.997000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 515 CD_Lyso_50 CD2_Lyso_66 1 2.219821e-03 3.637295e-06 ; 0.343355 3.386862e-01 9.750354e-01 7.997000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 516 - CD_Lyso_50 NE2_Lyso_69 1 0.000000e+00 5.434444e-06 ; 0.364135 -5.434444e-06 5.385900e-04 2.496500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 544 C_Lyso_50 O_Lyso_51 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.549780e-01 8.878849e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 401 C_Lyso_50 N_Lyso_52 1 0.000000e+00 2.170409e-06 ; 0.337322 -2.170409e-06 9.999825e-01 9.254722e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 396 402 C_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.243129e-05 ; 0.390130 -1.243129e-05 9.999928e-01 6.183695e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 403 @@ -29973,8 +33066,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_50 CD_Lyso_52 1 3.608100e-03 3.422573e-05 ; 0.460093 9.509211e-02 4.841178e-02 7.767280e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 406 C_Lyso_50 C_Lyso_52 1 0.000000e+00 1.060591e-06 ; 0.317782 -1.060591e-06 3.533800e-03 3.399736e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 396 411 C_Lyso_50 O_Lyso_52 1 0.000000e+00 3.135234e-07 ; 0.287093 -3.135234e-07 5.357562e-03 2.922541e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 412 + C_Lyso_50 N_Lyso_53 1 0.000000e+00 1.729832e-06 ; 0.331004 -1.729832e-06 0.000000e+00 3.769497e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 396 413 + C_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.529332e-05 ; 0.396925 -1.529332e-05 0.000000e+00 4.431915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 414 + C_Lyso_50 CB_Lyso_53 1 0.000000e+00 7.429054e-06 ; 0.373747 -7.429054e-06 0.000000e+00 4.465607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 415 + C_Lyso_50 OD1_Lyso_53 1 0.000000e+00 9.232760e-07 ; 0.314131 -9.232760e-07 0.000000e+00 3.087662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 417 + C_Lyso_50 ND2_Lyso_53 1 0.000000e+00 1.202701e-06 ; 0.321129 -1.202701e-06 0.000000e+00 7.069280e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 396 418 + C_Lyso_50 CB_Lyso_54 1 0.000000e+00 1.392142e-05 ; 0.393828 -1.392142e-05 0.000000e+00 2.228072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 423 C_Lyso_50 CG2_Lyso_54 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.778517e-03 3.259297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 396 425 - C_Lyso_50 CG_Lyso_62 1 0.000000e+00 8.584217e-06 ; 0.378276 -8.584217e-06 1.409875e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 482 C_Lyso_50 CD_Lyso_65 1 3.058204e-03 2.131524e-05 ; 0.437056 1.096940e-01 1.189430e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 506 C_Lyso_50 CE_Lyso_65 1 2.427540e-03 9.523861e-06 ; 0.397138 1.546891e-01 2.827234e-02 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 507 C_Lyso_50 NZ_Lyso_65 1 1.001255e-03 1.640941e-06 ; 0.343367 1.527342e-01 2.722856e-02 2.498250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 396 508 @@ -29986,12 +33084,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_50 CB_Lyso_52 1 0.000000e+00 1.908931e-06 ; 0.333733 -1.908931e-06 1.124276e-01 4.575689e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 404 O_Lyso_50 CG_Lyso_52 1 0.000000e+00 3.542308e-06 ; 0.351377 -3.542308e-06 1.862466e-01 5.457641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 405 O_Lyso_50 CD_Lyso_52 1 0.000000e+00 8.153977e-06 ; 0.376658 -8.153977e-06 4.133743e-02 1.317316e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 406 - O_Lyso_50 NE_Lyso_52 1 0.000000e+00 6.012155e-07 ; 0.303100 -6.012155e-07 6.108400e-04 3.190980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 407 + O_Lyso_50 NE_Lyso_52 1 0.000000e+00 5.382621e-07 ; 0.300319 -5.382621e-07 6.108400e-04 3.190980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 407 + O_Lyso_50 CZ_Lyso_52 1 0.000000e+00 9.443713e-07 ; 0.314723 -9.443713e-07 0.000000e+00 3.648487e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 408 + O_Lyso_50 NH1_Lyso_52 1 0.000000e+00 5.069502e-07 ; 0.298823 -5.069502e-07 0.000000e+00 2.082325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 409 + O_Lyso_50 NH2_Lyso_52 1 0.000000e+00 5.069502e-07 ; 0.298823 -5.069502e-07 0.000000e+00 2.082325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 410 + O_Lyso_50 C_Lyso_52 1 0.000000e+00 4.066550e-07 ; 0.293383 -4.066550e-07 0.000000e+00 1.859263e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 411 O_Lyso_50 O_Lyso_52 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.261319e-02 1.166185e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 412 - O_Lyso_50 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 417 - O_Lyso_50 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 420 - O_Lyso_50 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 427 - O_Lyso_50 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 432 + O_Lyso_50 N_Lyso_53 1 0.000000e+00 5.773575e-07 ; 0.302079 -5.773575e-07 0.000000e+00 5.437255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 413 + O_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.729224e-06 ; 0.330995 -1.729224e-06 0.000000e+00 9.282417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 414 + O_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.192934e-06 ; 0.320911 -1.192934e-06 0.000000e+00 9.150425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 415 + O_Lyso_50 CG_Lyso_53 1 0.000000e+00 3.424303e-07 ; 0.289211 -3.424303e-07 0.000000e+00 6.355427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 416 + O_Lyso_50 OD1_Lyso_53 1 0.000000e+00 6.986232e-06 ; 0.371838 -6.986232e-06 0.000000e+00 3.112105e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 417 + O_Lyso_50 ND2_Lyso_53 1 0.000000e+00 2.266690e-06 ; 0.338545 -2.266690e-06 0.000000e+00 1.179314e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 397 418 + O_Lyso_50 C_Lyso_53 1 0.000000e+00 8.419726e-07 ; 0.311727 -8.419726e-07 0.000000e+00 1.622825e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 419 + O_Lyso_50 O_Lyso_53 1 0.000000e+00 5.951281e-06 ; 0.366903 -5.951281e-06 0.000000e+00 1.830371e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 420 + O_Lyso_50 CA_Lyso_54 1 0.000000e+00 4.520593e-06 ; 0.358591 -4.520593e-06 0.000000e+00 2.568967e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 422 + O_Lyso_50 CB_Lyso_54 1 0.000000e+00 4.853928e-06 ; 0.360724 -4.853928e-06 0.000000e+00 4.343000e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 423 + O_Lyso_50 OG1_Lyso_54 1 0.000000e+00 3.941757e-07 ; 0.292622 -3.941757e-07 0.000000e+00 2.507310e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 397 424 + O_Lyso_50 CG2_Lyso_54 1 0.000000e+00 1.769359e-06 ; 0.331628 -1.769359e-06 0.000000e+00 4.570540e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 397 425 + O_Lyso_50 O_Lyso_54 1 0.000000e+00 3.083031e-06 ; 0.347335 -3.083031e-06 0.000000e+00 1.726907e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 427 + O_Lyso_50 OD1_Lyso_55 1 0.000000e+00 3.201819e-06 ; 0.348431 -3.201819e-06 0.000000e+00 2.237567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 432 O_Lyso_50 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 435 O_Lyso_50 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 439 O_Lyso_50 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 446 @@ -30001,7 +33113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_50 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 397 475 O_Lyso_50 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 397 476 O_Lyso_50 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 478 - O_Lyso_50 CG_Lyso_62 1 0.000000e+00 2.149329e-06 ; 0.337048 -2.149329e-06 9.336800e-04 5.677500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 482 O_Lyso_50 OE1_Lyso_62 1 3.784483e-03 1.797307e-05 ; 0.409986 1.992191e-01 6.660358e-02 7.469750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 397 484 O_Lyso_50 OE2_Lyso_62 1 3.784483e-03 1.797307e-05 ; 0.409986 1.992191e-01 6.660358e-02 7.469750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 397 485 O_Lyso_50 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 487 @@ -30142,36 +33253,84 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_51 CA_Lyso_52 1 0.000000e+00 4.659138e-06 ; 0.359494 -4.659138e-06 9.999732e-01 9.997999e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 403 N_Lyso_51 CB_Lyso_52 1 0.000000e+00 4.446778e-06 ; 0.358100 -4.446778e-06 7.869308e-01 2.153316e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 404 N_Lyso_51 CG_Lyso_52 1 2.201508e-03 1.355688e-05 ; 0.428128 8.937598e-02 5.358366e-01 9.596653e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 405 - N_Lyso_51 CD_Lyso_52 1 0.000000e+00 5.494966e-06 ; 0.364472 -5.494966e-06 1.463625e-04 3.726565e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 406 + N_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.209994e-06 ; 0.356470 -4.209994e-06 1.463625e-04 3.726565e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 406 N_Lyso_51 C_Lyso_52 1 0.000000e+00 1.505386e-06 ; 0.327193 -1.505386e-06 7.988683e-02 4.519852e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 398 411 N_Lyso_51 O_Lyso_52 1 6.547022e-04 1.393024e-06 ; 0.358635 7.692525e-02 7.449765e-02 1.695432e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 398 412 - N_Lyso_51 CG2_Lyso_54 1 0.000000e+00 4.320978e-06 ; 0.357244 -4.320978e-06 9.382750e-05 4.045935e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 398 425 - N_Lyso_51 CE_Lyso_65 1 0.000000e+00 5.985261e-06 ; 0.367077 -5.985261e-06 2.364750e-05 2.501750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 507 + N_Lyso_51 N_Lyso_53 1 0.000000e+00 1.046319e-06 ; 0.317423 -1.046319e-06 0.000000e+00 5.173782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 398 413 + N_Lyso_51 CA_Lyso_53 1 0.000000e+00 8.141465e-06 ; 0.376610 -8.141465e-06 0.000000e+00 2.350237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 414 + N_Lyso_51 OD1_Lyso_53 1 0.000000e+00 5.244787e-07 ; 0.299670 -5.244787e-07 0.000000e+00 2.644370e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 398 417 + N_Lyso_51 ND2_Lyso_53 1 0.000000e+00 1.814235e-06 ; 0.332321 -1.814235e-06 0.000000e+00 5.456183e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 398 418 + N_Lyso_51 CB_Lyso_54 1 0.000000e+00 8.416312e-06 ; 0.377653 -8.416312e-06 0.000000e+00 2.979932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 423 + N_Lyso_51 OG1_Lyso_54 1 0.000000e+00 6.985215e-07 ; 0.306913 -6.985215e-07 0.000000e+00 2.050753e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 398 424 + N_Lyso_51 CG2_Lyso_54 1 0.000000e+00 3.175780e-06 ; 0.348194 -3.175780e-06 9.382750e-05 4.045935e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 398 425 CA_Lyso_51 CB_Lyso_52 1 0.000000e+00 1.302097e-05 ; 0.391640 -1.302097e-05 9.999714e-01 9.999973e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 404 CA_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.807272e-05 ; 0.417533 -2.807272e-05 9.684185e-01 6.790038e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 405 CA_Lyso_51 CD_Lyso_52 1 0.000000e+00 1.114809e-04 ; 0.468382 -1.114809e-04 4.062518e-02 1.409647e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 406 + CA_Lyso_51 NE_Lyso_52 1 0.000000e+00 1.115712e-06 ; 0.319126 -1.115712e-06 0.000000e+00 5.798735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 407 + CA_Lyso_51 CZ_Lyso_52 1 0.000000e+00 7.552184e-06 ; 0.374259 -7.552184e-06 0.000000e+00 5.071260e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 408 + CA_Lyso_51 NH1_Lyso_52 1 0.000000e+00 2.981907e-06 ; 0.346371 -2.981907e-06 0.000000e+00 9.839080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 409 + CA_Lyso_51 NH2_Lyso_52 1 0.000000e+00 2.981907e-06 ; 0.346371 -2.981907e-06 0.000000e+00 9.839080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 410 CA_Lyso_51 C_Lyso_52 1 0.000000e+00 1.078797e-05 ; 0.385548 -1.078797e-05 1.000000e+00 9.999684e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 411 CA_Lyso_51 O_Lyso_52 1 0.000000e+00 3.339723e-06 ; 0.349657 -3.339723e-06 5.204998e-01 4.256645e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 412 - CA_Lyso_51 N_Lyso_53 1 0.000000e+00 7.771760e-06 ; 0.375154 -7.771760e-06 8.150000e-07 2.713457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 413 - CA_Lyso_51 CA_Lyso_53 1 0.000000e+00 4.440373e-05 ; 0.433795 -4.440373e-05 4.229500e-05 2.229283e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 414 + CA_Lyso_51 N_Lyso_53 1 0.000000e+00 3.570276e-06 ; 0.351608 -3.570276e-06 8.150000e-07 2.713457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 413 + CA_Lyso_51 CA_Lyso_53 1 0.000000e+00 2.724675e-05 ; 0.416495 -2.724675e-05 4.229500e-05 2.229283e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 414 + CA_Lyso_51 CB_Lyso_53 1 0.000000e+00 9.654087e-06 ; 0.381996 -9.654087e-06 0.000000e+00 5.140259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 415 + CA_Lyso_51 CG_Lyso_53 1 0.000000e+00 3.597593e-06 ; 0.351831 -3.597593e-06 0.000000e+00 2.683032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 416 + CA_Lyso_51 OD1_Lyso_53 1 0.000000e+00 2.176143e-06 ; 0.337397 -2.176143e-06 0.000000e+00 2.822697e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 417 + CA_Lyso_51 ND2_Lyso_53 1 0.000000e+00 6.900723e-06 ; 0.371456 -6.900723e-06 0.000000e+00 4.185191e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 399 418 + CA_Lyso_51 C_Lyso_53 1 0.000000e+00 2.399362e-06 ; 0.340153 -2.399362e-06 0.000000e+00 1.114921e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 419 + CA_Lyso_51 O_Lyso_53 1 0.000000e+00 1.284765e-06 ; 0.322900 -1.284765e-06 0.000000e+00 1.946759e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 420 + CA_Lyso_51 N_Lyso_54 1 0.000000e+00 4.164589e-06 ; 0.356148 -4.164589e-06 0.000000e+00 3.437270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 421 + CA_Lyso_51 CA_Lyso_54 1 0.000000e+00 1.415892e-05 ; 0.394384 -1.415892e-05 0.000000e+00 1.519050e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 422 + CA_Lyso_51 CB_Lyso_54 1 0.000000e+00 2.333518e-05 ; 0.411151 -2.333518e-05 0.000000e+00 2.453249e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 423 + CA_Lyso_51 OG1_Lyso_54 1 0.000000e+00 4.693134e-06 ; 0.359712 -4.693134e-06 0.000000e+00 1.349174e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 399 424 + CA_Lyso_51 CG2_Lyso_54 1 0.000000e+00 1.552610e-05 ; 0.397425 -1.552610e-05 0.000000e+00 1.941280e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 399 425 + CA_Lyso_51 O_Lyso_54 1 0.000000e+00 2.294624e-06 ; 0.338890 -2.294624e-06 0.000000e+00 3.563497e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 427 + CA_Lyso_51 ND2_Lyso_55 1 0.000000e+00 6.729799e-06 ; 0.370681 -6.729799e-06 0.000000e+00 2.175725e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 399 433 C_Lyso_51 CG_Lyso_52 1 0.000000e+00 1.347404e-05 ; 0.392758 -1.347404e-05 1.000000e+00 9.996992e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 405 C_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.168039e-05 ; 0.431513 -4.168039e-05 6.944722e-01 4.735786e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 406 + C_Lyso_51 NE_Lyso_52 1 0.000000e+00 8.836747e-07 ; 0.312986 -8.836747e-07 0.000000e+00 2.806076e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 407 + C_Lyso_51 CZ_Lyso_52 1 0.000000e+00 9.875678e-07 ; 0.315898 -9.875678e-07 0.000000e+00 8.815100e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 408 C_Lyso_51 O_Lyso_52 1 0.000000e+00 1.934546e-06 ; 0.334104 -1.934546e-06 9.999920e-01 8.876148e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 412 C_Lyso_51 N_Lyso_53 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.925744e-01 9.394177e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 413 C_Lyso_51 CA_Lyso_53 1 0.000000e+00 1.512589e-04 ; 0.480445 -1.512589e-04 3.485158e-02 7.308303e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 414 + C_Lyso_51 CB_Lyso_53 1 0.000000e+00 5.272001e-06 ; 0.363216 -5.272001e-06 0.000000e+00 1.590914e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 415 + C_Lyso_51 CG_Lyso_53 1 0.000000e+00 1.751034e-06 ; 0.331341 -1.751034e-06 0.000000e+00 5.647082e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 416 + C_Lyso_51 OD1_Lyso_53 1 0.000000e+00 7.049691e-07 ; 0.307148 -7.049691e-07 0.000000e+00 4.912247e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 417 + C_Lyso_51 ND2_Lyso_53 1 0.000000e+00 2.853983e-06 ; 0.345107 -2.853983e-06 0.000000e+00 6.925224e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 400 418 + C_Lyso_51 C_Lyso_53 1 0.000000e+00 1.489870e-06 ; 0.326911 -1.489870e-06 0.000000e+00 3.696424e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 419 + C_Lyso_51 O_Lyso_53 1 0.000000e+00 5.297759e-07 ; 0.299922 -5.297759e-07 0.000000e+00 2.993749e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 420 + C_Lyso_51 N_Lyso_54 1 0.000000e+00 5.046446e-07 ; 0.298709 -5.046446e-07 0.000000e+00 7.116700e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 421 + C_Lyso_51 CA_Lyso_54 1 0.000000e+00 5.081291e-06 ; 0.362102 -5.081291e-06 0.000000e+00 1.109997e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 422 + C_Lyso_51 CB_Lyso_54 1 0.000000e+00 7.250801e-06 ; 0.372991 -7.250801e-06 0.000000e+00 1.683799e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 423 + C_Lyso_51 OG1_Lyso_54 1 0.000000e+00 1.016223e-06 ; 0.316652 -1.016223e-06 0.000000e+00 9.580727e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 400 424 + C_Lyso_51 CG2_Lyso_54 1 0.000000e+00 5.536570e-06 ; 0.364701 -5.536570e-06 0.000000e+00 1.455169e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 400 425 + C_Lyso_51 O_Lyso_54 1 0.000000e+00 8.385341e-07 ; 0.311621 -8.385341e-07 0.000000e+00 1.579272e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 427 O_Lyso_51 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 401 O_Lyso_51 CB_Lyso_52 1 0.000000e+00 2.678547e-06 ; 0.343288 -2.678547e-06 9.999658e-01 9.999634e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 404 O_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.426266e-05 ; 0.412488 -2.426266e-05 8.720400e-01 6.935035e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 405 O_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.683984e-02 1.830418e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 406 + O_Lyso_51 NE_Lyso_52 1 0.000000e+00 4.906517e-07 ; 0.298010 -4.906517e-07 0.000000e+00 2.267636e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 407 + O_Lyso_51 CZ_Lyso_52 1 0.000000e+00 6.066049e-07 ; 0.303325 -6.066049e-07 0.000000e+00 1.026322e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 408 + O_Lyso_51 NH1_Lyso_52 1 0.000000e+00 5.382282e-07 ; 0.300317 -5.382282e-07 0.000000e+00 3.189505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 409 + O_Lyso_51 NH2_Lyso_52 1 0.000000e+00 5.382282e-07 ; 0.300317 -5.382282e-07 0.000000e+00 3.189505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 410 O_Lyso_51 C_Lyso_52 1 0.000000e+00 3.489330e-06 ; 0.350936 -3.489330e-06 9.755779e-01 9.801419e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 411 O_Lyso_51 O_Lyso_52 1 0.000000e+00 9.663848e-06 ; 0.382029 -9.663848e-06 9.207176e-01 8.563778e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 412 O_Lyso_51 N_Lyso_53 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.162594e-02 5.563468e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 413 O_Lyso_51 CA_Lyso_53 1 0.000000e+00 5.983491e-05 ; 0.444713 -5.983491e-05 1.108552e-02 3.993783e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 414 - O_Lyso_51 CG_Lyso_53 1 0.000000e+00 9.641735e-07 ; 0.315268 -9.641735e-07 2.339500e-04 7.978679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 416 + O_Lyso_51 CB_Lyso_53 1 0.000000e+00 2.012176e-06 ; 0.335201 -2.012176e-06 0.000000e+00 1.321902e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 415 + O_Lyso_51 CG_Lyso_53 1 0.000000e+00 7.343982e-07 ; 0.308196 -7.343982e-07 2.339500e-04 7.978679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 416 O_Lyso_51 OD1_Lyso_53 1 0.000000e+00 9.081127e-06 ; 0.380054 -9.081127e-06 4.073060e-03 2.008228e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 417 - O_Lyso_51 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 420 - O_Lyso_51 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 427 - O_Lyso_51 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 432 + O_Lyso_51 ND2_Lyso_53 1 0.000000e+00 3.137665e-06 ; 0.347843 -3.137665e-06 0.000000e+00 8.148647e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 401 418 + O_Lyso_51 C_Lyso_53 1 0.000000e+00 4.243129e-07 ; 0.294424 -4.243129e-07 0.000000e+00 1.917171e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 419 + O_Lyso_51 O_Lyso_53 1 0.000000e+00 5.599000e-06 ; 0.365042 -5.599000e-06 0.000000e+00 7.825676e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 420 + O_Lyso_51 N_Lyso_54 1 0.000000e+00 2.698937e-07 ; 0.283530 -2.698937e-07 0.000000e+00 6.133662e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 421 + O_Lyso_51 CA_Lyso_54 1 0.000000e+00 1.864611e-06 ; 0.333080 -1.864611e-06 0.000000e+00 9.767722e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 422 + O_Lyso_51 CB_Lyso_54 1 0.000000e+00 3.486306e-06 ; 0.350911 -3.486306e-06 0.000000e+00 1.321810e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 423 + O_Lyso_51 OG1_Lyso_54 1 0.000000e+00 9.634124e-07 ; 0.315247 -9.634124e-07 0.000000e+00 8.258847e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 401 424 + O_Lyso_51 CG2_Lyso_54 1 0.000000e+00 5.786608e-06 ; 0.366046 -5.786608e-06 0.000000e+00 1.194486e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 401 425 + O_Lyso_51 O_Lyso_54 1 0.000000e+00 3.615502e-06 ; 0.351977 -3.615502e-06 0.000000e+00 5.515500e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 427 + O_Lyso_51 OD1_Lyso_55 1 0.000000e+00 3.081003e-06 ; 0.347316 -3.081003e-06 0.000000e+00 1.719285e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 432 O_Lyso_51 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 435 O_Lyso_51 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 439 O_Lyso_51 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 446 @@ -30316,13 +33475,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_51 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 401 1283 O_Lyso_51 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 401 1284 N_Lyso_52 CD_Lyso_52 1 0.000000e+00 3.372721e-05 ; 0.423967 -3.372721e-05 9.934835e-01 9.447700e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 402 406 + N_Lyso_52 NE_Lyso_52 1 0.000000e+00 7.273963e-07 ; 0.307951 -7.273963e-07 0.000000e+00 7.140349e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 407 + N_Lyso_52 CZ_Lyso_52 1 0.000000e+00 5.506076e-07 ; 0.300887 -5.506076e-07 0.000000e+00 7.941182e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 408 + N_Lyso_52 NH1_Lyso_52 1 0.000000e+00 6.512103e-07 ; 0.305124 -6.512103e-07 0.000000e+00 9.265600e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 409 + N_Lyso_52 NH2_Lyso_52 1 0.000000e+00 6.512103e-07 ; 0.305124 -6.512103e-07 0.000000e+00 9.265600e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 410 N_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.467950e-05 ; 0.413074 -2.467950e-05 1.000000e+00 9.999557e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 414 - N_Lyso_52 OG1_Lyso_54 1 0.000000e+00 5.692665e-07 ; 0.301724 -5.692665e-07 2.725550e-04 5.921292e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 402 424 + N_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.148871e-06 ; 0.347947 -3.148871e-06 0.000000e+00 2.367518e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 402 415 + N_Lyso_52 CG_Lyso_53 1 0.000000e+00 9.152483e-07 ; 0.313903 -9.152483e-07 0.000000e+00 4.189590e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 416 + N_Lyso_52 OD1_Lyso_53 1 0.000000e+00 3.639820e-07 ; 0.290685 -3.639820e-07 0.000000e+00 3.663156e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 402 417 + N_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.204524e-06 ; 0.321170 -1.204524e-06 0.000000e+00 4.340868e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 402 418 + N_Lyso_52 C_Lyso_53 1 0.000000e+00 9.416963e-07 ; 0.314649 -9.416963e-07 0.000000e+00 5.842748e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 419 + N_Lyso_52 O_Lyso_53 1 0.000000e+00 2.569800e-07 ; 0.282374 -2.569800e-07 0.000000e+00 2.472438e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 402 420 + N_Lyso_52 N_Lyso_54 1 0.000000e+00 3.786117e-07 ; 0.291642 -3.786117e-07 0.000000e+00 1.117026e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 421 + N_Lyso_52 CA_Lyso_54 1 0.000000e+00 2.464791e-06 ; 0.340917 -2.464791e-06 0.000000e+00 7.694282e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 422 + N_Lyso_52 CB_Lyso_54 1 0.000000e+00 3.698654e-06 ; 0.352644 -3.698654e-06 0.000000e+00 1.126611e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 423 + N_Lyso_52 OG1_Lyso_54 1 0.000000e+00 4.005814e-07 ; 0.293016 -4.005814e-07 2.725550e-04 5.921292e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 402 424 N_Lyso_52 CG2_Lyso_54 1 3.162726e-03 2.109340e-05 ; 0.433858 1.185541e-01 8.860249e-02 9.050912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 402 425 CA_Lyso_52 NE_Lyso_52 1 0.000000e+00 9.755034e-05 ; 0.463201 -9.755034e-05 9.997263e-01 9.995733e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 407 CA_Lyso_52 CZ_Lyso_52 1 0.000000e+00 7.733113e-05 ; 0.454321 -7.733113e-05 2.211113e-01 5.285679e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 408 - CA_Lyso_52 NH1_Lyso_52 1 0.000000e+00 9.915211e-05 ; 0.463830 -9.915211e-05 3.981908e-02 1.463305e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 409 - CA_Lyso_52 NH2_Lyso_52 1 0.000000e+00 9.915211e-05 ; 0.463830 -9.915211e-05 3.981908e-02 1.463305e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 410 + CA_Lyso_52 NH1_Lyso_52 1 0.000000e+00 3.587928e-06 ; 0.351752 -3.587928e-06 0.000000e+00 1.985932e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 409 + CA_Lyso_52 NH2_Lyso_52 1 0.000000e+00 3.587928e-06 ; 0.351752 -3.587928e-06 0.000000e+00 1.985932e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 410 CA_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.041801e-05 ; 0.438412 -5.041801e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 403 415 CA_Lyso_52 CG_Lyso_53 1 0.000000e+00 3.882304e-05 ; 0.428967 -3.882304e-05 2.862108e-01 6.716267e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 416 CA_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.613456e-05 ; 0.398700 -1.613456e-05 1.621201e-01 3.498419e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 417 @@ -30334,6 +33506,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_52 CB_Lyso_54 1 8.776170e-03 2.245944e-04 ; 0.542853 8.573361e-02 9.657503e-01 1.855203e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 403 423 CA_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.496746e-06 ; 0.350999 -3.496746e-06 2.545872e-03 4.891496e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 403 424 CA_Lyso_52 CG2_Lyso_54 1 4.356981e-03 4.075613e-05 ; 0.459023 1.164444e-01 9.968141e-01 1.060454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 403 425 + CA_Lyso_52 C_Lyso_54 1 0.000000e+00 5.427342e-06 ; 0.364096 -5.427342e-06 0.000000e+00 1.429140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 426 + CA_Lyso_52 O_Lyso_54 1 0.000000e+00 2.410920e-06 ; 0.340290 -2.410920e-06 0.000000e+00 2.366587e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 427 + CA_Lyso_52 N_Lyso_55 1 0.000000e+00 8.484051e-06 ; 0.377906 -8.484051e-06 0.000000e+00 3.159478e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 428 + CA_Lyso_52 CA_Lyso_55 1 0.000000e+00 2.415730e-05 ; 0.412339 -2.415730e-05 0.000000e+00 7.234587e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 403 429 + CA_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.603117e-05 ; 0.398487 -1.603117e-05 0.000000e+00 6.669530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 403 430 + CA_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.406525e-05 ; 0.394166 -1.406525e-05 0.000000e+00 2.394650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 431 + CA_Lyso_52 OD1_Lyso_55 1 0.000000e+00 4.427819e-06 ; 0.357972 -4.427819e-06 0.000000e+00 2.219692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 432 + CA_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.492111e-05 ; 0.396111 -1.492111e-05 0.000000e+00 3.690397e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 403 433 CB_Lyso_52 CZ_Lyso_52 1 0.000000e+00 3.326120e-05 ; 0.423475 -3.326120e-05 9.999778e-01 9.994483e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 408 CB_Lyso_52 NH1_Lyso_52 1 0.000000e+00 2.427152e-05 ; 0.412501 -2.427152e-05 9.649000e-01 6.627718e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 409 CB_Lyso_52 NH2_Lyso_52 1 0.000000e+00 2.427152e-05 ; 0.412501 -2.427152e-05 9.649000e-01 6.627718e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 410 @@ -30341,7 +33521,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_52 CB_Lyso_53 1 0.000000e+00 1.881386e-05 ; 0.403837 -1.881386e-05 9.787103e-01 5.442586e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 404 415 CB_Lyso_52 CG_Lyso_53 1 0.000000e+00 6.001687e-05 ; 0.444825 -6.001687e-05 9.574530e-03 9.218623e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 416 CB_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.640725e-05 ; 0.399257 -1.640725e-05 1.537843e-02 5.464666e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 417 - CB_Lyso_52 ND2_Lyso_53 1 0.000000e+00 6.456312e-06 ; 0.369402 -6.456312e-06 1.281282e-03 5.893742e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 418 + CB_Lyso_52 ND2_Lyso_53 1 0.000000e+00 6.342710e-06 ; 0.368855 -6.342710e-06 1.281282e-03 5.893742e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 418 CB_Lyso_52 C_Lyso_53 1 0.000000e+00 1.868840e-06 ; 0.333143 -1.868840e-06 9.999749e-01 5.458423e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 419 CB_Lyso_52 O_Lyso_53 1 0.000000e+00 1.613796e-06 ; 0.329095 -1.613796e-06 7.924976e-01 2.353286e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 420 CB_Lyso_52 N_Lyso_54 1 2.664229e-03 1.759366e-05 ; 0.433142 1.008618e-01 5.479733e-01 7.867920e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 421 @@ -30349,6 +33529,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_52 CB_Lyso_54 1 7.963372e-03 1.652034e-04 ; 0.524188 9.596551e-02 5.277707e-01 8.326532e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 404 423 CB_Lyso_52 OG1_Lyso_54 1 0.000000e+00 4.265880e-06 ; 0.356862 -4.265880e-06 2.498437e-03 3.446015e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 404 424 CB_Lyso_52 CG2_Lyso_54 1 4.161407e-03 3.077057e-05 ; 0.441383 1.406970e-01 9.412040e-01 6.278892e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 404 425 + CB_Lyso_52 C_Lyso_54 1 0.000000e+00 2.823320e-06 ; 0.344797 -2.823320e-06 0.000000e+00 1.328862e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 426 + CB_Lyso_52 O_Lyso_54 1 0.000000e+00 2.321159e-06 ; 0.339215 -2.321159e-06 0.000000e+00 2.288729e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 427 + CB_Lyso_52 N_Lyso_55 1 0.000000e+00 3.835514e-06 ; 0.353714 -3.835514e-06 0.000000e+00 1.913640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 428 + CB_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.468099e-05 ; 0.395576 -1.468099e-05 0.000000e+00 7.002622e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 404 429 + CB_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.505167e-05 ; 0.396399 -1.505167e-05 0.000000e+00 6.090112e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 404 430 + CB_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.084980e-06 ; 0.372273 -7.084980e-06 0.000000e+00 3.129905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 431 + CB_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.163173e-06 ; 0.337228 -2.163173e-06 0.000000e+00 2.325820e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 432 + CB_Lyso_52 ND2_Lyso_55 1 0.000000e+00 7.353625e-06 ; 0.373429 -7.353625e-06 0.000000e+00 4.145512e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 433 CB_Lyso_52 CD_Lyso_62 1 3.843462e-03 3.571582e-05 ; 0.458518 1.034009e-01 1.053776e-02 7.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 483 CB_Lyso_52 OE1_Lyso_62 1 1.933957e-03 6.159599e-06 ; 0.383576 1.518034e-01 2.674521e-02 4.473750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 404 484 CB_Lyso_52 OE2_Lyso_62 1 1.933957e-03 6.159599e-06 ; 0.383576 1.518034e-01 2.674521e-02 4.473750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 404 485 @@ -30358,9 +33546,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_52 N_Lyso_53 1 0.000000e+00 3.733032e-06 ; 0.352916 -3.733032e-06 9.999990e-01 9.887849e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 405 413 CG_Lyso_52 CA_Lyso_53 1 0.000000e+00 1.102555e-05 ; 0.386248 -1.102555e-05 1.000000e+00 8.026632e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 414 CG_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.440269e-05 ; 0.441200 -5.440269e-05 4.584909e-01 1.604056e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 405 415 - CG_Lyso_52 CG_Lyso_53 1 0.000000e+00 6.516442e-06 ; 0.369687 -6.516442e-06 4.900575e-04 4.417016e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 416 + CG_Lyso_52 CG_Lyso_53 1 0.000000e+00 5.472327e-06 ; 0.364346 -5.472327e-06 4.900575e-04 4.417016e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 416 CG_Lyso_52 OD1_Lyso_53 1 0.000000e+00 4.686216e-06 ; 0.359668 -4.686216e-06 2.087002e-03 3.162084e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 417 - CG_Lyso_52 ND2_Lyso_53 1 0.000000e+00 9.702185e-06 ; 0.382155 -9.702185e-06 9.970150e-04 3.641797e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 418 + CG_Lyso_52 ND2_Lyso_53 1 0.000000e+00 9.345841e-06 ; 0.380965 -9.345841e-06 9.970150e-04 3.641797e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 418 CG_Lyso_52 C_Lyso_53 1 6.604085e-04 1.492348e-06 ; 0.362251 7.306260e-02 9.996361e-01 2.450529e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 419 CG_Lyso_52 O_Lyso_53 1 5.410634e-04 8.110489e-07 ; 0.338298 9.023796e-02 9.436323e-01 1.662213e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 420 CG_Lyso_52 N_Lyso_54 1 1.983854e-03 6.294255e-06 ; 0.383330 1.563202e-01 9.667344e-01 4.774670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 405 421 @@ -30368,7 +33556,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_52 CB_Lyso_54 1 3.919490e-03 2.763587e-05 ; 0.437899 1.389715e-01 9.953489e-01 6.864266e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 423 CG_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.342455e-06 ; 0.349681 -3.342455e-06 2.520390e-03 2.763989e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 405 424 CG_Lyso_52 CG2_Lyso_54 1 9.918084e-04 1.633676e-06 ; 0.343655 1.505323e-01 9.991421e-01 5.516110e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 405 425 - CG_Lyso_52 C_Lyso_54 1 0.000000e+00 3.888767e-06 ; 0.354120 -3.888767e-06 5.077225e-04 8.808215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 426 + CG_Lyso_52 C_Lyso_54 1 0.000000e+00 2.878936e-06 ; 0.345358 -2.878936e-06 5.077225e-04 8.808215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 426 + CG_Lyso_52 O_Lyso_54 1 0.000000e+00 3.848921e-06 ; 0.353817 -3.848921e-06 0.000000e+00 1.510850e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 427 + CG_Lyso_52 CA_Lyso_55 1 0.000000e+00 3.813083e-05 ; 0.428325 -3.813083e-05 0.000000e+00 5.282445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 429 + CG_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.844775e-05 ; 0.403177 -1.844775e-05 0.000000e+00 5.156767e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 405 430 + CG_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.012586e-06 ; 0.371955 -7.012586e-06 0.000000e+00 2.904395e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 431 + CG_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.202577e-06 ; 0.337736 -2.202577e-06 0.000000e+00 2.643152e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 432 + CG_Lyso_52 ND2_Lyso_55 1 0.000000e+00 7.550918e-06 ; 0.374254 -7.550918e-06 0.000000e+00 5.083042e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 433 + CG_Lyso_52 CD_Lyso_58 1 0.000000e+00 1.187657e-05 ; 0.388649 -1.187657e-05 0.000000e+00 1.764517e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 405 452 CG_Lyso_52 CD_Lyso_62 1 9.912440e-03 8.732913e-05 ; 0.454461 2.812820e-01 3.230693e-01 2.524750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 483 CG_Lyso_52 OE1_Lyso_62 1 3.241073e-03 8.071982e-06 ; 0.368170 3.253401e-01 7.542013e-01 3.715750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 405 484 CG_Lyso_52 OE2_Lyso_62 1 3.241073e-03 8.071982e-06 ; 0.368170 3.253401e-01 7.542013e-01 3.715750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 405 485 @@ -30377,8 +33572,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_52 N_Lyso_53 1 0.000000e+00 1.344464e-05 ; 0.392686 -1.344464e-05 8.244932e-01 3.264950e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 406 413 CD_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.855487e-05 ; 0.418126 -2.855487e-05 9.828236e-01 2.710367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 414 CD_Lyso_52 CB_Lyso_53 1 0.000000e+00 6.319447e-05 ; 0.446742 -6.319447e-05 9.772735e-03 2.820341e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 415 - CD_Lyso_52 CG_Lyso_53 1 0.000000e+00 4.150611e-06 ; 0.356049 -4.150611e-06 4.989875e-04 1.414926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 416 - CD_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.913434e-06 ; 0.333799 -1.913434e-06 4.999900e-04 1.517898e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 417 + CD_Lyso_52 CG_Lyso_53 1 0.000000e+00 3.123979e-06 ; 0.347717 -3.123979e-06 4.989875e-04 1.414926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 416 + CD_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.587347e-06 ; 0.328642 -1.587347e-06 4.999900e-04 1.517898e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 417 + CD_Lyso_52 ND2_Lyso_53 1 0.000000e+00 5.748538e-06 ; 0.365844 -5.748538e-06 0.000000e+00 1.778795e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 406 418 CD_Lyso_52 C_Lyso_53 1 2.554294e-03 1.036229e-05 ; 0.399360 1.574078e-01 8.293160e-01 4.011139e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 419 CD_Lyso_52 O_Lyso_53 1 6.552073e-04 8.727622e-07 ; 0.331706 1.229707e-01 5.891424e-01 5.527869e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 420 CD_Lyso_52 N_Lyso_54 1 3.098872e-03 1.486169e-05 ; 0.410655 1.615396e-01 1.323399e-01 5.911652e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 406 421 @@ -30386,35 +33582,52 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_52 CB_Lyso_54 1 9.136851e-03 1.308339e-04 ; 0.492781 1.595191e-01 9.418619e-01 4.374119e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 423 CD_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.841893e-06 ; 0.344985 -2.841893e-06 2.498045e-03 2.085795e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 406 424 CD_Lyso_52 CG2_Lyso_54 1 3.269939e-03 1.596260e-05 ; 0.411870 1.674617e-01 9.911633e-01 3.950684e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 425 - CD_Lyso_52 C_Lyso_54 1 0.000000e+00 7.973157e-06 ; 0.375955 -7.973157e-06 8.141350e-04 4.426170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 426 - CD_Lyso_52 CG2_Lyso_58 1 0.000000e+00 2.190933e-05 ; 0.408996 -2.190933e-05 3.945000e-06 1.188987e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 451 - CD_Lyso_52 CG2_Lyso_59 1 0.000000e+00 1.191641e-05 ; 0.388758 -1.191641e-05 1.150288e-03 8.061900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 459 + CD_Lyso_52 C_Lyso_54 1 0.000000e+00 7.420466e-06 ; 0.373711 -7.420466e-06 8.141350e-04 4.426170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 426 + CD_Lyso_52 O_Lyso_54 1 0.000000e+00 2.460141e-06 ; 0.340863 -2.460141e-06 0.000000e+00 1.084040e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 427 + CD_Lyso_52 CA_Lyso_55 1 0.000000e+00 3.815303e-05 ; 0.428345 -3.815303e-05 0.000000e+00 5.306620e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 429 + CD_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.837391e-05 ; 0.403042 -1.837391e-05 0.000000e+00 4.997900e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 430 + CD_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.195710e-06 ; 0.372754 -7.195710e-06 0.000000e+00 3.509167e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 431 + CD_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.252307e-06 ; 0.338365 -2.252307e-06 0.000000e+00 3.106162e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 432 + CD_Lyso_52 ND2_Lyso_55 1 0.000000e+00 5.458847e-06 ; 0.364271 -5.458847e-06 0.000000e+00 6.359867e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 406 433 + CD_Lyso_52 CA_Lyso_56 1 0.000000e+00 1.615540e-05 ; 0.398743 -1.615540e-05 0.000000e+00 1.952062e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 437 + CD_Lyso_52 CD_Lyso_58 1 0.000000e+00 1.281275e-05 ; 0.391114 -1.281275e-05 0.000000e+00 3.002862e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 452 CD_Lyso_52 CG_Lyso_62 1 1.568499e-02 2.516399e-04 ; 0.502207 2.444157e-01 1.589297e-01 7.286750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 482 CD_Lyso_52 CD_Lyso_62 1 6.272789e-03 2.894150e-05 ; 0.408016 3.398914e-01 9.979127e-01 1.519350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 483 CD_Lyso_52 OE1_Lyso_62 1 1.360393e-03 1.361091e-06 ; 0.316255 3.399240e-01 9.985392e-01 1.220150e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 406 484 CD_Lyso_52 OE2_Lyso_62 1 1.360393e-03 1.361091e-06 ; 0.316255 3.399240e-01 9.985392e-01 1.220150e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 406 485 NE_Lyso_52 C_Lyso_52 1 0.000000e+00 9.935933e-06 ; 0.382914 -9.935933e-06 1.268194e-02 8.782964e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 411 NE_Lyso_52 O_Lyso_52 1 0.000000e+00 3.276764e-07 ; 0.288151 -3.276764e-07 2.902592e-03 2.063878e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 412 - NE_Lyso_52 N_Lyso_53 1 0.000000e+00 8.546708e-07 ; 0.312116 -8.546708e-07 7.762000e-05 1.556321e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 407 413 + NE_Lyso_52 N_Lyso_53 1 0.000000e+00 4.638569e-07 ; 0.296619 -4.638569e-07 7.762000e-05 1.556321e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 407 413 NE_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.112356e-06 ; 0.336561 -2.112356e-06 3.959577e-03 1.431387e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 414 + NE_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.061874e-06 ; 0.355408 -4.061874e-06 0.000000e+00 2.863000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 415 + NE_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.692911e-06 ; 0.330410 -1.692911e-06 0.000000e+00 3.211612e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 416 + NE_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.782570e-07 ; 0.302118 -5.782570e-07 0.000000e+00 5.504337e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 417 + NE_Lyso_52 ND2_Lyso_53 1 0.000000e+00 2.271942e-06 ; 0.338610 -2.271942e-06 0.000000e+00 5.572767e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 407 418 NE_Lyso_52 C_Lyso_53 1 1.118606e-03 4.159233e-06 ; 0.393601 7.521096e-02 1.666756e-02 3.920452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 419 NE_Lyso_52 O_Lyso_53 1 6.806060e-04 1.565839e-06 ; 0.363336 7.395786e-02 5.671234e-02 1.366513e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 420 NE_Lyso_52 CA_Lyso_54 1 5.884082e-03 3.529974e-05 ; 0.426267 2.452031e-01 9.124201e-01 8.147787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 422 NE_Lyso_52 CB_Lyso_54 1 6.006626e-03 4.179930e-05 ; 0.436941 2.157904e-01 8.746137e-01 1.375504e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 423 - NE_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.052971e-07 ; 0.310573 -8.052971e-07 1.190047e-03 8.317352e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 407 424 + NE_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.859216e-07 ; 0.309943 -7.859216e-07 1.190047e-03 8.317352e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 407 424 NE_Lyso_52 CG2_Lyso_54 1 1.949118e-03 4.489263e-06 ; 0.363404 2.115637e-01 9.846064e-01 1.679696e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 425 + NE_Lyso_52 O_Lyso_54 1 0.000000e+00 5.612495e-07 ; 0.301367 -5.612495e-07 0.000000e+00 4.365320e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 427 + NE_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.787077e-06 ; 0.353339 -3.787077e-06 0.000000e+00 1.755585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 430 + NE_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.699581e-06 ; 0.330518 -1.699581e-06 0.000000e+00 3.317257e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 407 433 NE_Lyso_52 CA_Lyso_58 1 9.336958e-03 1.049160e-04 ; 0.473267 2.077348e-01 7.846274e-02 5.251750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 448 NE_Lyso_52 CB_Lyso_58 1 3.335302e-03 3.873636e-05 ; 0.475880 7.179458e-02 5.736075e-03 1.989000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 449 NE_Lyso_52 CG2_Lyso_58 1 2.995044e-03 1.982321e-05 ; 0.433306 1.131286e-01 1.270698e-02 3.526775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 451 - NE_Lyso_52 CB_Lyso_59 1 0.000000e+00 1.382859e-05 ; 0.393609 -1.382859e-05 6.500000e-06 2.772525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 457 NE_Lyso_52 CG2_Lyso_59 1 4.096844e-03 2.526050e-05 ; 0.428218 1.661105e-01 3.522167e-02 3.157225e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 459 NE_Lyso_52 CG_Lyso_62 1 9.071743e-03 6.235990e-05 ; 0.436049 3.299256e-01 8.237753e-01 1.546250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 482 NE_Lyso_52 CD_Lyso_62 1 1.169477e-03 1.005709e-06 ; 0.308376 3.399782e-01 9.995807e-01 6.305000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 483 NE_Lyso_52 OE1_Lyso_62 1 2.441409e-04 4.382703e-08 ; 0.237511 3.400000e-01 1.000000e+00 4.995000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 407 484 NE_Lyso_52 OE2_Lyso_62 1 2.441409e-04 4.382703e-08 ; 0.237511 3.400000e-01 1.000000e+00 4.995000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 407 485 - CZ_Lyso_52 C_Lyso_52 1 0.000000e+00 1.081854e-06 ; 0.318308 -1.081854e-06 9.276875e-04 8.665997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 411 - CZ_Lyso_52 N_Lyso_53 1 0.000000e+00 3.665281e-06 ; 0.352378 -3.665281e-06 3.825000e-07 4.432975e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 413 + CZ_Lyso_52 C_Lyso_52 1 0.000000e+00 9.069675e-07 ; 0.313665 -9.069675e-07 9.276875e-04 8.665997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 411 + CZ_Lyso_52 O_Lyso_52 1 0.000000e+00 9.934711e-07 ; 0.316055 -9.934711e-07 0.000000e+00 5.380460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 412 + CZ_Lyso_52 N_Lyso_53 1 0.000000e+00 1.767205e-06 ; 0.331594 -1.767205e-06 3.825000e-07 4.432975e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 413 CZ_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.486656e-05 ; 0.413334 -2.486656e-05 9.331497e-03 7.902932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 414 + CZ_Lyso_52 CB_Lyso_53 1 0.000000e+00 7.102191e-06 ; 0.372348 -7.102191e-06 0.000000e+00 3.186047e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 415 + CZ_Lyso_52 CG_Lyso_53 1 0.000000e+00 2.802791e-06 ; 0.344587 -2.802791e-06 0.000000e+00 2.409528e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 416 + CZ_Lyso_52 OD1_Lyso_53 1 0.000000e+00 9.609312e-07 ; 0.315179 -9.609312e-07 0.000000e+00 4.159227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 417 + CZ_Lyso_52 ND2_Lyso_53 1 0.000000e+00 3.089710e-06 ; 0.347397 -3.089710e-06 0.000000e+00 4.980022e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 408 418 CZ_Lyso_52 C_Lyso_53 1 5.738000e-03 3.285676e-05 ; 0.422971 2.505166e-01 4.275505e-01 3.446890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 419 CZ_Lyso_52 O_Lyso_53 1 1.943150e-03 4.592840e-06 ; 0.364974 2.055282e-01 4.939216e-01 9.463782e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 420 CZ_Lyso_52 N_Lyso_54 1 4.785408e-03 2.191263e-05 ; 0.407502 2.612664e-01 2.197988e-01 3.187475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 421 @@ -30424,48 +33637,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_52 CG2_Lyso_54 1 1.300088e-03 2.044324e-06 ; 0.341007 2.066979e-01 9.995305e-01 1.872526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 425 CZ_Lyso_52 C_Lyso_54 1 5.967264e-03 3.312598e-05 ; 0.420790 2.687335e-01 2.537625e-01 9.732225e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 426 CZ_Lyso_52 O_Lyso_54 1 1.877220e-03 5.690336e-06 ; 0.380426 1.548219e-01 7.248025e-02 3.684487e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 427 - CZ_Lyso_52 CA_Lyso_57 1 0.000000e+00 1.621262e-05 ; 0.398861 -1.621262e-05 2.954875e-04 6.010850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 441 + CZ_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.388230e-05 ; 0.393736 -1.388230e-05 0.000000e+00 2.184807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 429 + CZ_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.825152e-06 ; 0.371116 -6.825152e-06 0.000000e+00 2.393175e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 430 + CZ_Lyso_52 CG_Lyso_55 1 0.000000e+00 2.764991e-06 ; 0.344198 -2.764991e-06 0.000000e+00 2.190785e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 431 + CZ_Lyso_52 OD1_Lyso_55 1 0.000000e+00 9.137127e-07 ; 0.313859 -9.137127e-07 0.000000e+00 2.862662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 432 + CZ_Lyso_52 ND2_Lyso_55 1 0.000000e+00 3.105175e-06 ; 0.347542 -3.105175e-06 0.000000e+00 5.177847e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 408 433 + CZ_Lyso_52 CA_Lyso_56 1 0.000000e+00 6.517391e-06 ; 0.369692 -6.517391e-06 0.000000e+00 1.741465e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 437 CZ_Lyso_52 C_Lyso_57 1 6.815037e-03 4.264852e-05 ; 0.429279 2.722528e-01 2.715432e-01 2.454000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 445 CZ_Lyso_52 O_Lyso_57 1 2.042502e-03 3.126746e-06 ; 0.339486 3.335587e-01 8.834257e-01 1.047425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 446 CZ_Lyso_52 CA_Lyso_58 1 9.156203e-03 6.181781e-05 ; 0.434743 3.390449e-01 9.817901e-01 4.029975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 448 CZ_Lyso_52 CB_Lyso_58 1 1.515869e-02 1.829629e-04 ; 0.478943 3.139788e-01 6.060964e-01 6.963150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 449 CZ_Lyso_52 CG2_Lyso_58 1 8.158535e-03 5.586554e-05 ; 0.435768 2.978656e-01 4.445128e-01 8.670800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 451 - CZ_Lyso_52 CA_Lyso_59 1 0.000000e+00 1.333644e-05 ; 0.392422 -1.333644e-05 1.249335e-03 2.847975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 456 + CZ_Lyso_52 CD_Lyso_58 1 0.000000e+00 5.009128e-06 ; 0.361671 -5.009128e-06 0.000000e+00 2.131955e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 452 CZ_Lyso_52 CB_Lyso_59 1 6.003391e-03 8.758118e-05 ; 0.494313 1.028780e-01 1.043225e-02 7.328075e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 457 CZ_Lyso_52 CG2_Lyso_59 1 7.522999e-03 5.100085e-05 ; 0.435042 2.774244e-01 2.999558e-01 6.327575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 459 CZ_Lyso_52 CG_Lyso_62 1 1.045547e-02 1.138200e-04 ; 0.470774 2.401090e-01 1.462898e-01 6.921500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 482 CZ_Lyso_52 CD_Lyso_62 1 2.511337e-03 4.637363e-06 ; 0.350263 3.400000e-01 1.000000e+00 1.704100e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 483 CZ_Lyso_52 OE1_Lyso_62 1 1.105811e-03 8.991313e-07 ; 0.305509 3.400000e-01 1.000000e+00 1.298200e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 408 484 CZ_Lyso_52 OE2_Lyso_62 1 1.105811e-03 8.991313e-07 ; 0.305509 3.400000e-01 1.000000e+00 1.298200e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 408 485 - NH1_Lyso_52 C_Lyso_52 1 0.000000e+00 6.520900e-07 ; 0.305159 -6.520900e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 411 - NH1_Lyso_52 N_Lyso_53 1 0.000000e+00 9.485612e-07 ; 0.314839 -9.485612e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 413 + NH1_Lyso_52 C_Lyso_52 1 0.000000e+00 5.550628e-07 ; 0.301089 -5.550628e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 411 + NH1_Lyso_52 N_Lyso_53 1 0.000000e+00 5.799323e-07 ; 0.302191 -5.799323e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 413 NH1_Lyso_52 CA_Lyso_53 1 8.045426e-03 7.997391e-05 ; 0.463696 2.023437e-01 4.337304e-01 8.835660e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 414 + NH1_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.742062e-06 ; 0.352987 -3.742062e-06 0.000000e+00 1.620422e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 415 + NH1_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.584747e-06 ; 0.328597 -1.584747e-06 0.000000e+00 2.008825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 416 + NH1_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.260443e-07 ; 0.299745 -5.260443e-07 0.000000e+00 2.701415e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 417 + NH1_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.698626e-06 ; 0.330503 -1.698626e-06 0.000000e+00 3.303537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 409 418 NH1_Lyso_52 C_Lyso_53 1 2.268980e-03 4.619267e-06 ; 0.356006 2.786302e-01 9.397044e-01 4.410487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 419 NH1_Lyso_52 O_Lyso_53 1 4.241724e-04 1.836619e-07 ; 0.275051 2.449095e-01 9.549345e-01 8.575742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 420 NH1_Lyso_52 N_Lyso_54 1 2.925516e-03 6.532558e-06 ; 0.361532 3.275380e-01 7.867838e-01 9.088350e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 421 NH1_Lyso_52 CA_Lyso_54 1 7.666864e-04 5.883653e-07 ; 0.302579 2.497632e-01 9.994297e-01 8.175007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 422 NH1_Lyso_52 CB_Lyso_54 1 2.076056e-03 4.584919e-06 ; 0.360868 2.350101e-01 9.941254e-01 1.080111e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 423 - NH1_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.736660e-07 ; 0.312689 -8.736660e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 409 424 + NH1_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.870502e-07 ; 0.309980 -7.870502e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 409 424 NH1_Lyso_52 CG2_Lyso_54 1 1.429268e-03 2.454295e-06 ; 0.346047 2.080849e-01 9.911067e-01 1.807842e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 425 NH1_Lyso_52 C_Lyso_54 1 2.854747e-03 6.219763e-06 ; 0.360054 3.275680e-01 7.872387e-01 7.900075e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 426 NH1_Lyso_52 O_Lyso_54 1 1.311187e-03 1.465103e-06 ; 0.322132 2.933600e-01 5.261407e-01 1.859947e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 427 - NH1_Lyso_52 N_Lyso_55 1 0.000000e+00 1.103226e-06 ; 0.318827 -1.103226e-06 2.622525e-04 3.747050e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 428 - NH1_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.738168e-06 ; 0.370719 -6.738168e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 430 - NH1_Lyso_52 OD1_Lyso_55 1 0.000000e+00 6.862373e-07 ; 0.306459 -6.862373e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 432 + NH1_Lyso_52 CA_Lyso_55 1 0.000000e+00 7.757247e-06 ; 0.375096 -7.757247e-06 0.000000e+00 1.686522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 429 + NH1_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.812238e-06 ; 0.353534 -3.812238e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 430 + NH1_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.618336e-06 ; 0.329172 -1.618336e-06 0.000000e+00 2.323935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 431 + NH1_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.117865e-07 ; 0.299059 -5.117865e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 432 NH1_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.692708e-06 ; 0.330406 -1.692708e-06 1.822960e-03 4.073552e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 409 433 + NH1_Lyso_52 CA_Lyso_56 1 0.000000e+00 3.786569e-06 ; 0.353335 -3.786569e-06 0.000000e+00 1.753997e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 437 NH1_Lyso_52 CA_Lyso_57 1 1.224222e-02 1.284998e-04 ; 0.467922 2.915801e-01 3.938732e-01 1.104350e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 441 NH1_Lyso_52 CB_Lyso_57 1 3.887104e-03 4.500270e-05 ; 0.475629 8.393707e-02 8.808830e-03 1.751695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 442 - NH1_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 443 - NH1_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 444 NH1_Lyso_52 C_Lyso_57 1 2.589193e-03 4.994928e-06 ; 0.352826 3.355363e-01 9.176928e-01 2.959450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 445 NH1_Lyso_52 O_Lyso_57 1 3.843465e-04 1.087855e-07 ; 0.256237 3.394804e-01 9.900504e-01 4.025375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 446 NH1_Lyso_52 N_Lyso_58 1 3.405491e-03 9.046619e-06 ; 0.372150 3.204890e-01 6.869853e-01 1.277475e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 447 NH1_Lyso_52 CA_Lyso_58 1 1.357942e-03 1.356160e-06 ; 0.316159 3.399315e-01 9.986829e-01 5.964575e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 448 NH1_Lyso_52 CB_Lyso_58 1 4.102151e-03 1.247228e-05 ; 0.380618 3.373007e-01 9.924998e-01 1.506322e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 449 - NH1_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.407716e-06 ; 0.363986 -5.407716e-06 7.702500e-05 1.679082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 450 NH1_Lyso_52 CG2_Lyso_58 1 2.783242e-03 5.769341e-06 ; 0.357078 3.356724e-01 9.454091e-01 1.480522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 451 + NH1_Lyso_52 CD_Lyso_58 1 0.000000e+00 2.887464e-06 ; 0.345443 -2.887464e-06 0.000000e+00 2.034017e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 452 NH1_Lyso_52 C_Lyso_58 1 3.405409e-03 8.631356e-06 ; 0.369248 3.358919e-01 9.239929e-01 5.237000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 453 - NH1_Lyso_52 O_Lyso_58 1 0.000000e+00 6.217805e-07 ; 0.303951 -6.217805e-07 2.083925e-04 4.276750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 454 NH1_Lyso_52 N_Lyso_59 1 2.738778e-03 5.675049e-06 ; 0.357055 3.304335e-01 8.318657e-01 7.829250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 455 NH1_Lyso_52 CA_Lyso_59 1 1.115547e-02 1.032858e-04 ; 0.458239 3.012138e-01 4.740945e-01 4.295800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 456 NH1_Lyso_52 CB_Lyso_59 1 1.050384e-02 9.255573e-05 ; 0.454474 2.980114e-01 4.457618e-01 1.020080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 457 @@ -30474,35 +33695,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_52 CD_Lyso_62 1 1.047560e-03 8.068984e-07 ; 0.302766 3.400000e-01 1.000000e+00 2.775525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 483 NH1_Lyso_52 OE1_Lyso_62 1 2.219480e-04 3.622133e-08 ; 0.233768 3.399992e-01 9.999845e-01 2.590275e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 409 484 NH1_Lyso_52 OE2_Lyso_62 1 2.219480e-04 3.622133e-08 ; 0.233768 3.399992e-01 9.999845e-01 2.590275e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 409 485 - NH2_Lyso_52 C_Lyso_52 1 0.000000e+00 6.520900e-07 ; 0.305159 -6.520900e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 411 - NH2_Lyso_52 N_Lyso_53 1 0.000000e+00 9.485612e-07 ; 0.314839 -9.485612e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 413 + NH2_Lyso_52 C_Lyso_52 1 0.000000e+00 5.550628e-07 ; 0.301089 -5.550628e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 411 + NH2_Lyso_52 N_Lyso_53 1 0.000000e+00 5.799323e-07 ; 0.302191 -5.799323e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 413 NH2_Lyso_52 CA_Lyso_53 1 8.045426e-03 7.997391e-05 ; 0.463696 2.023437e-01 4.337304e-01 8.835660e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 414 + NH2_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.742062e-06 ; 0.352987 -3.742062e-06 0.000000e+00 1.620422e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 415 + NH2_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.584747e-06 ; 0.328597 -1.584747e-06 0.000000e+00 2.008825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 416 + NH2_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.260443e-07 ; 0.299745 -5.260443e-07 0.000000e+00 2.701415e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 417 + NH2_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.698626e-06 ; 0.330503 -1.698626e-06 0.000000e+00 3.303537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 410 418 NH2_Lyso_52 C_Lyso_53 1 2.268980e-03 4.619267e-06 ; 0.356006 2.786302e-01 9.397044e-01 4.410487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 419 NH2_Lyso_52 O_Lyso_53 1 4.241724e-04 1.836619e-07 ; 0.275051 2.449095e-01 9.549345e-01 8.575742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 420 NH2_Lyso_52 N_Lyso_54 1 2.925516e-03 6.532558e-06 ; 0.361532 3.275380e-01 7.867838e-01 9.088350e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 421 NH2_Lyso_52 CA_Lyso_54 1 7.666864e-04 5.883653e-07 ; 0.302579 2.497632e-01 9.994297e-01 8.175007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 422 NH2_Lyso_52 CB_Lyso_54 1 2.076056e-03 4.584919e-06 ; 0.360868 2.350101e-01 9.941254e-01 1.080111e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 423 - NH2_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.736660e-07 ; 0.312689 -8.736660e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 410 424 + NH2_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.870502e-07 ; 0.309980 -7.870502e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 410 424 NH2_Lyso_52 CG2_Lyso_54 1 1.429268e-03 2.454295e-06 ; 0.346047 2.080849e-01 9.911067e-01 1.807842e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 425 NH2_Lyso_52 C_Lyso_54 1 2.854747e-03 6.219763e-06 ; 0.360054 3.275680e-01 7.872387e-01 7.900075e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 426 NH2_Lyso_52 O_Lyso_54 1 1.311187e-03 1.465103e-06 ; 0.322132 2.933600e-01 5.261407e-01 1.859947e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 427 - NH2_Lyso_52 N_Lyso_55 1 0.000000e+00 1.103226e-06 ; 0.318827 -1.103226e-06 2.622525e-04 3.747050e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 428 - NH2_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.738168e-06 ; 0.370719 -6.738168e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 430 - NH2_Lyso_52 OD1_Lyso_55 1 0.000000e+00 6.862373e-07 ; 0.306459 -6.862373e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 432 + NH2_Lyso_52 CA_Lyso_55 1 0.000000e+00 7.757247e-06 ; 0.375096 -7.757247e-06 0.000000e+00 1.686522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 429 + NH2_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.812238e-06 ; 0.353534 -3.812238e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 430 + NH2_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.618336e-06 ; 0.329172 -1.618336e-06 0.000000e+00 2.323935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 431 + NH2_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.117865e-07 ; 0.299059 -5.117865e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 432 NH2_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.692708e-06 ; 0.330406 -1.692708e-06 1.822960e-03 4.073552e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 410 433 + NH2_Lyso_52 CA_Lyso_56 1 0.000000e+00 3.786569e-06 ; 0.353335 -3.786569e-06 0.000000e+00 1.753997e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 437 NH2_Lyso_52 CA_Lyso_57 1 1.224222e-02 1.284998e-04 ; 0.467922 2.915801e-01 3.938732e-01 1.104350e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 441 NH2_Lyso_52 CB_Lyso_57 1 3.887104e-03 4.500270e-05 ; 0.475629 8.393707e-02 8.808830e-03 1.751695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 442 - NH2_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 443 - NH2_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 444 NH2_Lyso_52 C_Lyso_57 1 2.589193e-03 4.994928e-06 ; 0.352826 3.355363e-01 9.176928e-01 2.959450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 445 NH2_Lyso_52 O_Lyso_57 1 3.843465e-04 1.087855e-07 ; 0.256237 3.394804e-01 9.900504e-01 4.025375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 446 NH2_Lyso_52 N_Lyso_58 1 3.405491e-03 9.046619e-06 ; 0.372150 3.204890e-01 6.869853e-01 1.277475e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 447 NH2_Lyso_52 CA_Lyso_58 1 1.357942e-03 1.356160e-06 ; 0.316159 3.399315e-01 9.986829e-01 5.964575e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 448 NH2_Lyso_52 CB_Lyso_58 1 4.102151e-03 1.247228e-05 ; 0.380618 3.373007e-01 9.924998e-01 1.506322e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 449 - NH2_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.407716e-06 ; 0.363986 -5.407716e-06 7.702500e-05 1.679082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 450 NH2_Lyso_52 CG2_Lyso_58 1 2.783242e-03 5.769341e-06 ; 0.357078 3.356724e-01 9.454091e-01 1.480522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 451 + NH2_Lyso_52 CD_Lyso_58 1 0.000000e+00 2.887464e-06 ; 0.345443 -2.887464e-06 0.000000e+00 2.034017e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 452 NH2_Lyso_52 C_Lyso_58 1 3.405409e-03 8.631356e-06 ; 0.369248 3.358919e-01 9.239929e-01 5.237000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 453 - NH2_Lyso_52 O_Lyso_58 1 0.000000e+00 6.217805e-07 ; 0.303951 -6.217805e-07 2.083925e-04 4.276750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 454 NH2_Lyso_52 N_Lyso_59 1 2.738778e-03 5.675049e-06 ; 0.357055 3.304335e-01 8.318657e-01 7.829250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 455 NH2_Lyso_52 CA_Lyso_59 1 1.115547e-02 1.032858e-04 ; 0.458239 3.012138e-01 4.740945e-01 4.295800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 456 NH2_Lyso_52 CB_Lyso_59 1 1.050384e-02 9.255573e-05 ; 0.454474 2.980114e-01 4.457618e-01 1.020080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 457 @@ -30520,6 +33744,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_52 CB_Lyso_54 1 0.000000e+00 1.087093e-05 ; 0.385794 -1.087093e-05 9.996691e-01 2.726410e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 411 423 C_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.914095e-06 ; 0.345707 -2.914095e-06 8.529702e-03 5.018565e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 411 424 C_Lyso_52 CG2_Lyso_54 1 1.412694e-03 4.858929e-06 ; 0.388522 1.026823e-01 9.974280e-01 1.382829e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 411 425 + C_Lyso_52 C_Lyso_54 1 0.000000e+00 1.287694e-06 ; 0.322962 -1.287694e-06 0.000000e+00 2.302401e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 411 426 + C_Lyso_52 O_Lyso_54 1 0.000000e+00 4.897567e-07 ; 0.297965 -4.897567e-07 0.000000e+00 2.163486e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 411 427 + C_Lyso_52 N_Lyso_55 1 0.000000e+00 1.715505e-06 ; 0.330775 -1.715505e-06 0.000000e+00 3.542340e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 411 428 + C_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.517203e-05 ; 0.396662 -1.517203e-05 0.000000e+00 4.170483e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 411 429 + C_Lyso_52 CB_Lyso_55 1 0.000000e+00 7.115470e-06 ; 0.372406 -7.115470e-06 0.000000e+00 3.230047e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 411 430 + C_Lyso_52 ND2_Lyso_55 1 0.000000e+00 2.782281e-06 ; 0.344376 -2.782281e-06 0.000000e+00 2.295730e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 411 433 O_Lyso_52 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 412 O_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999979e-01 9.999646e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 412 415 O_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.799059e-02 4.026690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 416 @@ -30532,9 +33762,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_52 CB_Lyso_54 1 0.000000e+00 3.130937e-06 ; 0.347781 -3.130937e-06 1.000000e+00 2.634961e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 412 423 O_Lyso_52 OG1_Lyso_54 1 0.000000e+00 1.181884e-06 ; 0.320662 -1.181884e-06 1.046634e-01 7.957936e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 412 424 O_Lyso_52 CG2_Lyso_54 1 2.981856e-04 2.438996e-07 ; 0.305812 9.113860e-02 9.974938e-01 1.726901e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 412 425 - O_Lyso_52 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 427 - O_Lyso_52 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 432 - O_Lyso_52 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 435 + O_Lyso_52 C_Lyso_54 1 0.000000e+00 3.718744e-07 ; 0.291206 -3.718744e-07 0.000000e+00 1.266916e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 426 + O_Lyso_52 O_Lyso_54 1 0.000000e+00 8.248265e-06 ; 0.377019 -8.248265e-06 0.000000e+00 4.986453e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 427 + O_Lyso_52 N_Lyso_55 1 0.000000e+00 5.305783e-07 ; 0.299959 -5.305783e-07 0.000000e+00 2.873650e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 412 428 + O_Lyso_52 CA_Lyso_55 1 0.000000e+00 4.917830e-06 ; 0.361117 -4.917830e-06 0.000000e+00 4.802917e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 412 429 + O_Lyso_52 CB_Lyso_55 1 0.000000e+00 2.362492e-06 ; 0.339715 -2.362492e-06 0.000000e+00 4.441680e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 412 430 + O_Lyso_52 CG_Lyso_55 1 0.000000e+00 8.529491e-07 ; 0.312064 -8.529491e-07 0.000000e+00 1.770055e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 431 + O_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.921122e-06 ; 0.366747 -5.921122e-06 0.000000e+00 9.439225e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 432 + O_Lyso_52 ND2_Lyso_55 1 0.000000e+00 9.289012e-07 ; 0.314290 -9.289012e-07 0.000000e+00 3.239235e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 412 433 + O_Lyso_52 O_Lyso_55 1 0.000000e+00 3.475253e-06 ; 0.350818 -3.475253e-06 0.000000e+00 4.062107e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 435 O_Lyso_52 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 439 O_Lyso_52 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 446 O_Lyso_52 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 454 @@ -30681,46 +33917,89 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_53 ND2_Lyso_53 1 0.000000e+00 7.071051e-06 ; 0.372212 -7.071051e-06 6.277047e-01 8.857286e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 413 418 N_Lyso_53 CA_Lyso_54 1 0.000000e+00 8.606939e-06 ; 0.378359 -8.606939e-06 1.000000e+00 9.999611e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 422 N_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.646595e-05 ; 0.399376 -1.646595e-05 6.123930e-01 2.921077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 423 - N_Lyso_53 OG1_Lyso_54 1 0.000000e+00 4.971896e-07 ; 0.298339 -4.971896e-07 3.903575e-04 2.963947e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 413 424 + N_Lyso_53 OG1_Lyso_54 1 0.000000e+00 3.648944e-07 ; 0.290746 -3.648944e-07 3.903575e-04 2.963947e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 413 424 N_Lyso_53 CG2_Lyso_54 1 1.890817e-03 1.227988e-05 ; 0.431941 7.278553e-02 3.534705e-01 8.711372e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 413 425 + N_Lyso_53 C_Lyso_54 1 0.000000e+00 8.206627e-07 ; 0.311062 -8.206627e-07 0.000000e+00 3.481416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 413 426 + N_Lyso_53 O_Lyso_54 1 0.000000e+00 2.294158e-07 ; 0.279717 -2.294158e-07 0.000000e+00 1.678968e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 413 427 + N_Lyso_53 N_Lyso_55 1 0.000000e+00 1.055390e-06 ; 0.317652 -1.055390e-06 0.000000e+00 5.536770e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 413 428 + N_Lyso_53 CA_Lyso_55 1 0.000000e+00 8.412252e-06 ; 0.377638 -8.412252e-06 0.000000e+00 2.969502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 429 CA_Lyso_53 CB_Lyso_54 1 0.000000e+00 6.642269e-05 ; 0.448600 -6.642269e-05 9.999831e-01 9.999990e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 423 CA_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.296765e-05 ; 0.391506 -1.296765e-05 8.394980e-01 7.607422e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 414 424 CA_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.101799e-05 ; 0.407583 -2.101799e-05 9.977901e-01 7.287233e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 425 CA_Lyso_53 C_Lyso_54 1 0.000000e+00 1.817012e-05 ; 0.402667 -1.817012e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 426 - CA_Lyso_53 O_Lyso_54 1 0.000000e+00 6.194584e-06 ; 0.368130 -6.194584e-06 1.513750e-04 7.226898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 427 + CA_Lyso_53 O_Lyso_54 1 0.000000e+00 4.764110e-06 ; 0.360162 -4.764110e-06 1.513750e-04 7.226898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 427 CA_Lyso_53 N_Lyso_55 1 0.000000e+00 8.819589e-06 ; 0.379129 -8.819589e-06 1.000000e+00 5.066680e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 414 428 CA_Lyso_53 CA_Lyso_55 1 0.000000e+00 7.460114e-05 ; 0.452962 -7.460114e-05 9.918481e-01 5.040578e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 429 CA_Lyso_53 CB_Lyso_55 1 0.000000e+00 7.019181e-05 ; 0.450668 -7.019181e-05 1.474211e-01 1.684684e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 414 430 CA_Lyso_53 CG_Lyso_55 1 3.419121e-03 4.030452e-05 ; 0.477060 7.251290e-02 1.856260e-01 4.598864e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 431 CA_Lyso_53 OD1_Lyso_55 1 0.000000e+00 1.234996e-05 ; 0.389917 -1.234996e-05 6.465828e-02 4.015757e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 432 CA_Lyso_53 ND2_Lyso_55 1 2.163909e-03 1.562485e-05 ; 0.439639 7.492078e-02 2.711210e-01 6.412868e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 414 433 + CA_Lyso_53 C_Lyso_55 1 0.000000e+00 7.550208e-06 ; 0.374251 -7.550208e-06 0.000000e+00 3.958131e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 434 + CA_Lyso_53 O_Lyso_55 1 0.000000e+00 2.755880e-06 ; 0.344103 -2.755880e-06 0.000000e+00 4.108133e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 435 + CA_Lyso_53 N_Lyso_56 1 0.000000e+00 4.031350e-06 ; 0.355185 -4.031350e-06 0.000000e+00 1.942116e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 414 436 + CA_Lyso_53 CA_Lyso_56 1 0.000000e+00 1.948442e-05 ; 0.405018 -1.948442e-05 0.000000e+00 2.736346e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 414 437 + CA_Lyso_53 C_Lyso_56 1 0.000000e+00 1.324596e-05 ; 0.392199 -1.324596e-05 0.000000e+00 1.588120e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 438 + CA_Lyso_53 O_Lyso_56 1 0.000000e+00 4.480969e-06 ; 0.358328 -4.480969e-06 0.000000e+00 2.413527e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 439 + CA_Lyso_53 CB_Lyso_57 1 0.000000e+00 7.315700e-05 ; 0.452225 -7.315700e-05 0.000000e+00 3.076730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 442 + CA_Lyso_53 CG1_Lyso_57 1 0.000000e+00 2.607044e-05 ; 0.414966 -2.607044e-05 0.000000e+00 2.740485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 443 + CA_Lyso_53 CG2_Lyso_57 1 0.000000e+00 2.607044e-05 ; 0.414966 -2.607044e-05 0.000000e+00 2.740485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 444 + CA_Lyso_53 CD_Lyso_58 1 0.000000e+00 2.637021e-05 ; 0.415361 -2.637021e-05 0.000000e+00 2.976522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 452 CB_Lyso_53 CA_Lyso_54 1 0.000000e+00 6.108057e-05 ; 0.445477 -6.108057e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 422 CB_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.304748e-04 ; 0.474563 -1.304748e-04 5.367065e-01 8.844313e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 423 - CB_Lyso_53 CG2_Lyso_54 1 0.000000e+00 1.265105e-05 ; 0.390700 -1.265105e-05 2.487550e-04 1.121844e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 425 + CB_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.818361e-06 ; 0.332384 -1.818361e-06 0.000000e+00 4.748928e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 415 424 + CB_Lyso_53 CG2_Lyso_54 1 0.000000e+00 9.558188e-06 ; 0.381679 -9.558188e-06 2.487550e-04 1.121844e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 425 CB_Lyso_53 C_Lyso_54 1 0.000000e+00 3.824834e-05 ; 0.428434 -3.824834e-05 2.385344e-01 6.983979e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 426 + CB_Lyso_53 O_Lyso_54 1 0.000000e+00 2.028765e-06 ; 0.335431 -2.028765e-06 0.000000e+00 3.064773e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 427 CB_Lyso_53 N_Lyso_55 1 0.000000e+00 1.851440e-05 ; 0.403298 -1.851440e-05 3.098246e-01 1.590985e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 415 428 CB_Lyso_53 CA_Lyso_55 1 0.000000e+00 1.194721e-04 ; 0.471092 -1.194721e-04 2.820000e-01 1.999583e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 429 CB_Lyso_53 CB_Lyso_55 1 0.000000e+00 1.552782e-04 ; 0.481496 -1.552782e-04 2.461595e-02 1.126327e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 430 CB_Lyso_53 CG_Lyso_55 1 2.197856e-03 1.719363e-05 ; 0.445548 7.023778e-02 1.797855e-01 4.653498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 431 CB_Lyso_53 OD1_Lyso_55 1 0.000000e+00 3.357984e-05 ; 0.423812 -3.357984e-05 1.077145e-01 4.005118e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 432 CB_Lyso_53 ND2_Lyso_55 1 1.311147e-03 4.941393e-06 ; 0.394487 8.697479e-02 3.023304e-01 5.670690e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 415 433 + CB_Lyso_53 C_Lyso_55 1 0.000000e+00 4.355490e-06 ; 0.357481 -4.355490e-06 0.000000e+00 4.350208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 434 + CB_Lyso_53 O_Lyso_55 1 0.000000e+00 3.558354e-06 ; 0.351510 -3.558354e-06 0.000000e+00 4.726872e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 435 + CB_Lyso_53 N_Lyso_56 1 0.000000e+00 3.270325e-06 ; 0.349046 -3.270325e-06 0.000000e+00 2.040855e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 415 436 + CB_Lyso_53 CA_Lyso_56 1 0.000000e+00 1.749472e-05 ; 0.401398 -1.749472e-05 0.000000e+00 3.384793e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 437 + CB_Lyso_53 C_Lyso_56 1 0.000000e+00 2.234631e-06 ; 0.338143 -2.234631e-06 0.000000e+00 6.081827e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 438 + CB_Lyso_53 O_Lyso_56 1 0.000000e+00 2.365797e-06 ; 0.339754 -2.365797e-06 0.000000e+00 4.489585e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 439 + CB_Lyso_53 CA_Lyso_57 1 0.000000e+00 3.621603e-05 ; 0.426490 -3.621603e-05 0.000000e+00 3.563027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 441 + CB_Lyso_53 CB_Lyso_57 1 0.000000e+00 3.719462e-05 ; 0.427438 -3.719462e-05 0.000000e+00 4.357322e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 442 + CB_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.331241e-05 ; 0.392363 -1.331241e-05 0.000000e+00 3.988197e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 443 + CB_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.331241e-05 ; 0.392363 -1.331241e-05 0.000000e+00 3.988197e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 444 + CB_Lyso_53 CB_Lyso_58 1 0.000000e+00 3.191768e-05 ; 0.422023 -3.191768e-05 0.000000e+00 1.472042e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 449 + CB_Lyso_53 CG1_Lyso_58 1 0.000000e+00 1.624846e-05 ; 0.398934 -1.624846e-05 0.000000e+00 2.030580e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 450 + CB_Lyso_53 CG2_Lyso_58 1 0.000000e+00 1.166334e-05 ; 0.388063 -1.166334e-05 0.000000e+00 1.563260e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 451 + CB_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.306678e-05 ; 0.391755 -1.306678e-05 0.000000e+00 3.468900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 452 CG_Lyso_53 O_Lyso_53 1 0.000000e+00 8.223947e-07 ; 0.311117 -8.223947e-07 9.148518e-01 6.856754e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 420 CG_Lyso_53 N_Lyso_54 1 0.000000e+00 3.148769e-06 ; 0.347946 -3.148769e-06 8.099448e-01 7.889259e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 421 CG_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.691755e-05 ; 0.400278 -1.691755e-05 7.224358e-01 4.154446e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 422 CG_Lyso_53 CB_Lyso_54 1 0.000000e+00 7.623922e-06 ; 0.374554 -7.623922e-06 4.891635e-03 1.153480e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 423 + CG_Lyso_53 OG1_Lyso_54 1 0.000000e+00 6.144522e-07 ; 0.303651 -6.144522e-07 0.000000e+00 1.747609e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 416 424 + CG_Lyso_53 CG2_Lyso_54 1 0.000000e+00 3.260493e-06 ; 0.348958 -3.260493e-06 0.000000e+00 2.595993e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 425 CG_Lyso_53 C_Lyso_54 1 0.000000e+00 4.347125e-06 ; 0.357424 -4.347125e-06 2.517351e-01 1.483903e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 426 + CG_Lyso_53 O_Lyso_54 1 0.000000e+00 8.615251e-07 ; 0.312324 -8.615251e-07 0.000000e+00 1.275761e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 427 CG_Lyso_53 N_Lyso_55 1 1.546241e-03 3.855261e-06 ; 0.368239 1.550388e-01 5.255810e-01 2.660634e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 428 CG_Lyso_53 CA_Lyso_55 1 4.308573e-03 3.492289e-05 ; 0.448191 1.328913e-01 5.836529e-01 4.524655e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 429 CG_Lyso_53 CB_Lyso_55 1 3.106537e-03 2.063608e-05 ; 0.433569 1.169138e-01 3.362741e-01 3.545258e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 416 430 CG_Lyso_53 CG_Lyso_55 1 1.615886e-03 3.544240e-06 ; 0.360456 1.841783e-01 3.881516e-01 1.121576e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 431 CG_Lyso_53 OD1_Lyso_55 1 6.346642e-04 6.165212e-07 ; 0.314703 1.633353e-01 3.331471e-01 1.437632e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 432 CG_Lyso_53 ND2_Lyso_55 1 6.669883e-04 7.558580e-07 ; 0.322889 1.471418e-01 3.688546e-01 2.173677e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 416 433 + CG_Lyso_53 C_Lyso_55 1 0.000000e+00 8.583409e-07 ; 0.312228 -8.583409e-07 0.000000e+00 6.550512e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 434 + CG_Lyso_53 O_Lyso_55 1 0.000000e+00 6.795766e-07 ; 0.306210 -6.795766e-07 0.000000e+00 1.186669e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 435 + CG_Lyso_53 N_Lyso_56 1 0.000000e+00 1.769749e-06 ; 0.331634 -1.769749e-06 0.000000e+00 4.482155e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 436 + CG_Lyso_53 CA_Lyso_56 1 0.000000e+00 4.342595e-06 ; 0.357393 -4.342595e-06 0.000000e+00 1.212655e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 416 437 + CG_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.371385e-05 ; 0.393336 -1.371385e-05 0.000000e+00 2.007905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 442 + CG_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.018747e-06 ; 0.361729 -5.018747e-06 0.000000e+00 2.160535e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 443 + CG_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.018747e-06 ; 0.361729 -5.018747e-06 0.000000e+00 2.160535e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 444 + CG_Lyso_53 CD_Lyso_58 1 0.000000e+00 5.125227e-06 ; 0.362362 -5.125227e-06 0.000000e+00 2.503675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 452 OD1_Lyso_53 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 417 OD1_Lyso_53 C_Lyso_53 1 0.000000e+00 3.333679e-07 ; 0.288565 -3.333679e-07 8.673559e-01 6.571109e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 419 OD1_Lyso_53 O_Lyso_53 1 0.000000e+00 1.941220e-06 ; 0.334200 -1.941220e-06 7.863659e-01 5.202621e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 420 OD1_Lyso_53 N_Lyso_54 1 0.000000e+00 9.110054e-07 ; 0.313781 -9.110054e-07 5.979634e-01 2.527751e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 421 OD1_Lyso_53 CA_Lyso_54 1 0.000000e+00 4.163399e-06 ; 0.356140 -4.163399e-06 5.523915e-01 2.090831e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 422 OD1_Lyso_53 CB_Lyso_54 1 0.000000e+00 3.238071e-05 ; 0.422530 -3.238071e-05 3.180735e-02 6.842140e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 423 + OD1_Lyso_53 OG1_Lyso_54 1 0.000000e+00 4.012712e-07 ; 0.293058 -4.012712e-07 0.000000e+00 2.214886e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 417 424 + OD1_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.099923e-06 ; 0.336396 -2.099923e-06 0.000000e+00 2.168964e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 425 OD1_Lyso_53 C_Lyso_54 1 6.469321e-04 1.363250e-06 ; 0.358058 7.675060e-02 3.359133e-01 7.670516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 426 OD1_Lyso_53 O_Lyso_54 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.713795e-02 2.033573e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 427 OD1_Lyso_53 N_Lyso_55 1 3.035088e-04 1.377163e-07 ; 0.277206 1.672235e-01 5.083912e-01 2.035709e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 428 @@ -30729,9 +34008,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_53 CG_Lyso_55 1 6.225890e-04 5.281513e-07 ; 0.307675 1.834782e-01 3.834502e-01 1.123018e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 431 OD1_Lyso_53 OD1_Lyso_55 1 2.320977e-04 1.015885e-07 ; 0.275547 1.325675e-01 4.772282e-01 3.722742e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 432 OD1_Lyso_53 ND2_Lyso_55 1 1.892608e-04 5.740383e-08 ; 0.259207 1.559985e-01 3.285510e-01 1.632779e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 417 433 - OD1_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 435 - OD1_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 439 + OD1_Lyso_53 C_Lyso_55 1 0.000000e+00 4.190482e-07 ; 0.294118 -4.190482e-07 0.000000e+00 6.191522e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 434 + OD1_Lyso_53 O_Lyso_55 1 0.000000e+00 1.011437e-05 ; 0.383482 -1.011437e-05 0.000000e+00 2.509571e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 435 + OD1_Lyso_53 N_Lyso_56 1 0.000000e+00 5.639349e-07 ; 0.301487 -5.639349e-07 0.000000e+00 4.528080e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 436 + OD1_Lyso_53 CA_Lyso_56 1 0.000000e+00 3.198368e-06 ; 0.348399 -3.198368e-06 0.000000e+00 7.112735e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 417 437 + OD1_Lyso_53 O_Lyso_56 1 0.000000e+00 3.472220e-06 ; 0.350793 -3.472220e-06 0.000000e+00 4.035325e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 439 + OD1_Lyso_53 CB_Lyso_57 1 0.000000e+00 4.390719e-06 ; 0.357721 -4.390719e-06 0.000000e+00 2.093692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 442 + OD1_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.521425e-06 ; 0.327482 -1.521425e-06 0.000000e+00 1.554407e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 443 + OD1_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.521425e-06 ; 0.327482 -1.521425e-06 0.000000e+00 1.554407e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 444 OD1_Lyso_53 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 446 + OD1_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.610139e-06 ; 0.329032 -1.610139e-06 0.000000e+00 2.286470e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 452 OD1_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 454 OD1_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 461 OD1_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 470 @@ -30877,15 +34163,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_53 N_Lyso_54 1 0.000000e+00 3.028403e-06 ; 0.346818 -3.028403e-06 3.127142e-01 3.588417e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 421 ND2_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.690700e-05 ; 0.400257 -1.690700e-05 2.877760e-01 2.596322e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 422 ND2_Lyso_53 CB_Lyso_54 1 0.000000e+00 8.530995e-05 ; 0.458054 -8.530995e-05 3.237874e-02 8.225607e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 423 + ND2_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.447175e-06 ; 0.326119 -1.447175e-06 0.000000e+00 2.008148e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 418 424 + ND2_Lyso_53 CG2_Lyso_54 1 0.000000e+00 5.397525e-06 ; 0.363929 -5.397525e-06 0.000000e+00 2.412296e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 425 ND2_Lyso_53 C_Lyso_54 1 0.000000e+00 6.017019e-06 ; 0.367239 -6.017019e-06 1.348453e-01 1.063064e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 426 - ND2_Lyso_53 O_Lyso_54 1 0.000000e+00 2.745894e-06 ; 0.343999 -2.745894e-06 5.091000e-05 1.080648e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 427 + ND2_Lyso_53 O_Lyso_54 1 0.000000e+00 2.323555e-06 ; 0.339244 -2.323555e-06 5.091000e-05 1.080648e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 427 ND2_Lyso_53 N_Lyso_55 1 5.352387e-04 6.281453e-07 ; 0.324777 1.140184e-01 2.450467e-01 2.731495e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 428 ND2_Lyso_53 CA_Lyso_55 1 1.715633e-03 8.136330e-06 ; 0.409890 9.043995e-02 3.675452e-01 6.449211e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 429 ND2_Lyso_53 CB_Lyso_55 1 1.817462e-03 8.258916e-06 ; 0.406983 9.998792e-02 3.146638e-01 4.594630e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 430 ND2_Lyso_53 CG_Lyso_55 1 5.699153e-04 5.747911e-07 ; 0.316677 1.412702e-01 3.738153e-01 2.466414e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 431 ND2_Lyso_53 OD1_Lyso_55 1 1.598854e-04 4.434505e-08 ; 0.255372 1.441162e-01 3.356519e-01 2.096594e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 432 ND2_Lyso_53 ND2_Lyso_55 1 3.401492e-04 2.207865e-07 ; 0.294250 1.310106e-01 3.803536e-01 3.057285e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 418 433 - ND2_Lyso_53 C_Lyso_55 1 0.000000e+00 2.643096e-06 ; 0.342907 -2.643096e-06 3.210000e-04 1.136835e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 434 + ND2_Lyso_53 C_Lyso_55 1 0.000000e+00 2.046974e-06 ; 0.335680 -2.046974e-06 3.210000e-04 1.136835e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 434 + ND2_Lyso_53 O_Lyso_55 1 0.000000e+00 2.691869e-06 ; 0.343430 -2.691869e-06 0.000000e+00 1.484914e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 435 + ND2_Lyso_53 N_Lyso_56 1 0.000000e+00 2.644954e-06 ; 0.342927 -2.644954e-06 0.000000e+00 5.803817e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 436 + ND2_Lyso_53 CA_Lyso_56 1 0.000000e+00 9.274226e-06 ; 0.380721 -9.274226e-06 0.000000e+00 1.382425e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 437 + ND2_Lyso_53 C_Lyso_56 1 0.000000e+00 2.816394e-06 ; 0.344726 -2.816394e-06 0.000000e+00 2.501720e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 438 + ND2_Lyso_53 O_Lyso_56 1 0.000000e+00 8.835240e-07 ; 0.312981 -8.835240e-07 0.000000e+00 2.261800e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 439 + ND2_Lyso_53 CA_Lyso_57 1 0.000000e+00 1.414431e-05 ; 0.394350 -1.414431e-05 0.000000e+00 2.499685e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 441 + ND2_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.489289e-05 ; 0.396048 -1.489289e-05 0.000000e+00 3.638530e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 442 + ND2_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.350673e-06 ; 0.363664 -5.350673e-06 0.000000e+00 3.432527e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 443 + ND2_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.350673e-06 ; 0.363664 -5.350673e-06 0.000000e+00 3.432527e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 444 + ND2_Lyso_53 CB_Lyso_58 1 0.000000e+00 1.384493e-05 ; 0.393648 -1.384493e-05 0.000000e+00 2.151202e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 449 + ND2_Lyso_53 CG1_Lyso_58 1 0.000000e+00 6.943943e-06 ; 0.371650 -6.943943e-06 0.000000e+00 2.714640e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 450 + ND2_Lyso_53 CG2_Lyso_58 1 0.000000e+00 5.049198e-06 ; 0.361911 -5.049198e-06 0.000000e+00 2.260897e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 451 + ND2_Lyso_53 CD_Lyso_58 1 0.000000e+00 5.487107e-06 ; 0.364428 -5.487107e-06 0.000000e+00 4.146455e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 452 + ND2_Lyso_53 CB_Lyso_59 1 0.000000e+00 1.330816e-05 ; 0.392353 -1.330816e-05 0.000000e+00 1.643507e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 457 + ND2_Lyso_53 CG2_Lyso_59 1 0.000000e+00 4.814038e-06 ; 0.360476 -4.814038e-06 0.000000e+00 1.632432e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 459 C_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.088273e-05 ; 0.385829 -1.088273e-05 9.966837e-01 8.427226e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 419 424 C_Lyso_53 CG2_Lyso_54 1 0.000000e+00 5.335284e-06 ; 0.363577 -5.335284e-06 1.000000e+00 9.882498e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 425 C_Lyso_53 O_Lyso_54 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.150550e-01 9.285394e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 427 @@ -30895,9 +34198,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_53 CG_Lyso_55 1 0.000000e+00 2.727095e-06 ; 0.343802 -2.727095e-06 2.510379e-01 7.074168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 419 431 C_Lyso_53 OD1_Lyso_55 1 0.000000e+00 9.321821e-07 ; 0.314383 -9.321821e-07 7.375760e-02 5.663544e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 432 C_Lyso_53 ND2_Lyso_55 1 0.000000e+00 2.219578e-06 ; 0.337953 -2.219578e-06 2.918260e-01 8.601574e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 419 433 + C_Lyso_53 C_Lyso_55 1 0.000000e+00 1.707001e-06 ; 0.330638 -1.707001e-06 0.000000e+00 6.502416e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 419 434 + C_Lyso_53 O_Lyso_55 1 0.000000e+00 5.557402e-07 ; 0.301120 -5.557402e-07 0.000000e+00 4.435512e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 435 + C_Lyso_53 N_Lyso_56 1 0.000000e+00 9.793433e-07 ; 0.315678 -9.793433e-07 0.000000e+00 2.837042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 419 436 + C_Lyso_53 CA_Lyso_56 1 0.000000e+00 3.405571e-06 ; 0.350227 -3.405571e-06 0.000000e+00 2.131070e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 419 437 + C_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.361891e-05 ; 0.393108 -1.361891e-05 0.000000e+00 1.914587e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 419 442 + C_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.132667e-06 ; 0.362406 -5.132667e-06 0.000000e+00 2.529595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 443 + C_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.132667e-06 ; 0.362406 -5.132667e-06 0.000000e+00 2.529595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 444 + C_Lyso_53 CD_Lyso_58 1 0.000000e+00 4.749678e-06 ; 0.360071 -4.749678e-06 0.000000e+00 1.488660e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 452 O_Lyso_53 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 420 O_Lyso_53 CB_Lyso_54 1 0.000000e+00 8.961444e-06 ; 0.379634 -8.961444e-06 9.999778e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 420 423 - O_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.510756e-06 ; 0.327290 -1.510756e-06 1.101825e-04 7.068865e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 420 424 + O_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.367956e-06 ; 0.324593 -1.367956e-06 1.101825e-04 7.068865e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 420 424 O_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.067410e-05 ; 0.407023 -2.067410e-05 7.421841e-01 3.315563e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 425 O_Lyso_53 C_Lyso_54 1 0.000000e+00 1.551862e-06 ; 0.328023 -1.551862e-06 1.000000e+00 9.982355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 426 O_Lyso_53 O_Lyso_54 1 0.000000e+00 1.820475e-05 ; 0.402731 -1.820475e-05 9.998759e-01 9.645116e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 427 @@ -30907,9 +34218,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_53 CG_Lyso_55 1 0.000000e+00 2.584328e-06 ; 0.342265 -2.584328e-06 1.527115e-01 1.412698e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 431 O_Lyso_53 OD1_Lyso_55 1 0.000000e+00 6.121275e-06 ; 0.367765 -6.121275e-06 2.783754e-01 2.907644e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 432 O_Lyso_53 ND2_Lyso_55 1 0.000000e+00 9.742570e-07 ; 0.315541 -9.742570e-07 2.699379e-01 1.327042e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 420 433 - O_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 435 - O_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 439 - O_Lyso_53 O_Lyso_57 1 0.000000e+00 5.909801e-06 ; 0.366689 -5.909801e-06 2.527500e-06 1.114060e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 446 + O_Lyso_53 C_Lyso_55 1 0.000000e+00 5.552436e-07 ; 0.301097 -5.552436e-07 0.000000e+00 5.211691e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 434 + O_Lyso_53 O_Lyso_55 1 0.000000e+00 8.169027e-06 ; 0.376716 -8.169027e-06 0.000000e+00 1.377628e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 435 + O_Lyso_53 N_Lyso_56 1 0.000000e+00 9.267506e-07 ; 0.314229 -9.267506e-07 0.000000e+00 3.156301e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 420 436 + O_Lyso_53 CA_Lyso_56 1 0.000000e+00 2.646908e-06 ; 0.342948 -2.646908e-06 0.000000e+00 2.637442e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 420 437 + O_Lyso_53 C_Lyso_56 1 0.000000e+00 8.749552e-07 ; 0.312727 -8.749552e-07 0.000000e+00 2.106685e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 438 + O_Lyso_53 O_Lyso_56 1 0.000000e+00 4.380837e-06 ; 0.357654 -4.380837e-06 0.000000e+00 1.178259e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 439 + O_Lyso_53 CB_Lyso_57 1 0.000000e+00 4.905293e-06 ; 0.361040 -4.905293e-06 0.000000e+00 4.709000e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 420 442 + O_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.761412e-06 ; 0.331504 -1.761412e-06 0.000000e+00 4.415220e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 443 + O_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.761412e-06 ; 0.331504 -1.761412e-06 0.000000e+00 4.415220e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 444 + O_Lyso_53 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 446 + O_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.634700e-06 ; 0.329448 -1.634700e-06 0.000000e+00 2.544290e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 452 O_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 454 O_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 461 O_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 470 @@ -31055,8 +34374,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.894224e-06 ; 0.333518 -1.894224e-06 8.943479e-02 2.441513e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 431 N_Lyso_54 OD1_Lyso_55 1 0.000000e+00 1.688677e-06 ; 0.330341 -1.688677e-06 1.812422e-02 2.058051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 421 432 N_Lyso_54 ND2_Lyso_55 1 9.679529e-04 3.017498e-06 ; 0.382207 7.762498e-02 1.294053e-01 2.905643e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 421 433 - N_Lyso_54 C_Lyso_55 1 0.000000e+00 1.261832e-06 ; 0.322416 -1.261832e-06 1.987225e-04 3.376180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 434 + N_Lyso_54 C_Lyso_55 1 0.000000e+00 8.051563e-07 ; 0.310568 -8.051563e-07 1.987225e-04 3.376180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 434 + N_Lyso_54 O_Lyso_55 1 0.000000e+00 1.950947e-07 ; 0.275965 -1.950947e-07 0.000000e+00 1.190530e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 421 435 N_Lyso_54 N_Lyso_56 1 0.000000e+00 2.570501e-07 ; 0.282381 -2.570501e-07 2.493802e-03 1.038589e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 421 436 + N_Lyso_54 CA_Lyso_56 1 0.000000e+00 3.724521e-06 ; 0.352849 -3.724521e-06 0.000000e+00 1.570617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 421 437 CA_Lyso_54 CB_Lyso_55 1 0.000000e+00 2.727512e-05 ; 0.416531 -2.727512e-05 9.999772e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 430 CA_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.218700e-05 ; 0.389486 -1.218700e-05 6.062816e-01 6.381192e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 422 431 CA_Lyso_54 OD1_Lyso_55 1 0.000000e+00 9.451659e-06 ; 0.381322 -9.451659e-06 1.858470e-01 3.226748e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 432 @@ -31066,6 +34387,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_54 N_Lyso_56 1 0.000000e+00 2.137854e-06 ; 0.336898 -2.137854e-06 9.999912e-01 4.850328e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 422 436 CA_Lyso_54 CA_Lyso_56 1 2.787268e-03 2.739220e-05 ; 0.462816 7.090396e-02 9.999471e-01 2.555257e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 437 CA_Lyso_54 C_Lyso_56 1 1.039332e-02 1.194477e-04 ; 0.475048 2.260847e-01 8.534954e-01 1.101076e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 422 438 + CA_Lyso_54 O_Lyso_56 1 0.000000e+00 2.352157e-06 ; 0.339590 -2.352157e-06 0.000000e+00 2.873669e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 439 CA_Lyso_54 N_Lyso_57 1 5.661112e-03 2.663198e-05 ; 0.409339 3.008432e-01 9.973102e-01 3.052757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 422 440 CA_Lyso_54 CA_Lyso_57 1 1.079857e-02 1.327483e-04 ; 0.480408 2.196058e-01 9.998517e-01 1.461155e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 441 CA_Lyso_54 CB_Lyso_57 1 1.408260e-02 3.198862e-04 ; 0.532172 1.549923e-01 8.591739e-01 4.353262e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 442 @@ -31075,10 +34397,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_54 O_Lyso_57 1 2.332976e-03 4.329023e-06 ; 0.350547 3.143192e-01 9.992054e-01 2.359925e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 446 CA_Lyso_54 CA_Lyso_58 1 3.670441e-02 1.075669e-03 ; 0.555256 3.131106e-01 7.377715e-01 1.783467e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 448 CA_Lyso_54 CB_Lyso_58 1 2.371928e-02 7.828806e-04 ; 0.566368 1.796584e-01 1.580917e-01 4.983202e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 449 + CA_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.342624e-05 ; 0.392641 -1.342624e-05 0.000000e+00 1.037831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 450 CA_Lyso_54 CG2_Lyso_58 1 1.342974e-02 1.856146e-04 ; 0.489881 2.429201e-01 7.348188e-01 6.856525e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 451 + CA_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.519111e-05 ; 0.396703 -1.519111e-05 0.000000e+00 1.467629e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 452 + CA_Lyso_54 CG2_Lyso_59 1 0.000000e+00 2.413328e-05 ; 0.412304 -2.413328e-05 0.000000e+00 1.606772e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 459 CB_Lyso_54 CA_Lyso_55 1 0.000000e+00 4.525706e-05 ; 0.434484 -4.525706e-05 9.999917e-01 9.999974e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 429 CB_Lyso_54 CB_Lyso_55 1 0.000000e+00 4.132621e-05 ; 0.431207 -4.132621e-05 9.997892e-01 9.273677e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 430 CB_Lyso_54 CG_Lyso_55 1 0.000000e+00 9.557539e-06 ; 0.381677 -9.557539e-06 3.096330e-03 1.261916e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 431 + CB_Lyso_54 OD1_Lyso_55 1 0.000000e+00 4.575525e-06 ; 0.358952 -4.575525e-06 0.000000e+00 7.507330e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 423 432 CB_Lyso_54 ND2_Lyso_55 1 0.000000e+00 2.461096e-04 ; 0.500335 -2.461096e-04 8.941857e-03 8.430128e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 423 433 CB_Lyso_54 C_Lyso_55 1 0.000000e+00 5.183100e-06 ; 0.362701 -5.183100e-06 1.000000e+00 7.517245e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 434 CB_Lyso_54 O_Lyso_55 1 0.000000e+00 4.008108e-06 ; 0.355014 -4.008108e-06 2.470942e-03 3.105526e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 423 435 @@ -31098,44 +34424,74 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_54 CB_Lyso_58 1 1.244207e-02 1.932567e-04 ; 0.499506 2.002585e-01 9.957932e-01 2.111614e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 449 CB_Lyso_54 CG1_Lyso_58 1 0.000000e+00 3.703396e-04 ; 0.517666 -3.703396e-04 1.034575e-02 3.025513e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 450 CB_Lyso_54 CG2_Lyso_58 1 2.457824e-03 7.244896e-06 ; 0.378658 2.084536e-01 1.000000e+00 1.811170e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 451 - CB_Lyso_54 CD_Lyso_62 1 0.000000e+00 1.496398e-05 ; 0.396206 -1.496398e-05 5.525425e-04 3.024000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 483 + CB_Lyso_54 CD_Lyso_58 1 0.000000e+00 2.907813e-05 ; 0.418759 -2.907813e-05 0.000000e+00 3.452072e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 452 + CB_Lyso_54 CA_Lyso_59 1 0.000000e+00 7.273086e-05 ; 0.452005 -7.273086e-05 0.000000e+00 2.948625e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 456 + CB_Lyso_54 CB_Lyso_59 1 0.000000e+00 2.478365e-05 ; 0.413219 -2.478365e-05 0.000000e+00 5.936032e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 457 + CB_Lyso_54 OG1_Lyso_59 1 0.000000e+00 6.079869e-06 ; 0.367557 -6.079869e-06 0.000000e+00 2.133562e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 423 458 + CB_Lyso_54 CG2_Lyso_59 1 0.000000e+00 1.284014e-05 ; 0.391184 -1.284014e-05 0.000000e+00 5.544818e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 459 + CB_Lyso_54 CD_Lyso_60 1 0.000000e+00 3.249629e-05 ; 0.422655 -3.249629e-05 0.000000e+00 1.658052e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 466 + CB_Lyso_54 CE_Lyso_60 1 0.000000e+00 3.410851e-05 ; 0.424364 -3.410851e-05 0.000000e+00 2.309882e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 467 + CB_Lyso_54 NZ_Lyso_60 1 0.000000e+00 1.325545e-05 ; 0.392223 -1.325545e-05 0.000000e+00 1.600632e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 423 468 OG1_Lyso_54 O_Lyso_54 1 0.000000e+00 6.989378e-06 ; 0.371852 -6.989378e-06 9.901527e-01 7.607339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 427 OG1_Lyso_54 N_Lyso_55 1 0.000000e+00 9.070021e-07 ; 0.313666 -9.070021e-07 9.975500e-01 6.728917e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 428 OG1_Lyso_54 CA_Lyso_55 1 0.000000e+00 2.790396e-06 ; 0.344460 -2.790396e-06 9.961105e-01 4.967372e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 429 - OG1_Lyso_54 CB_Lyso_55 1 0.000000e+00 3.269348e-06 ; 0.349037 -3.269348e-06 7.198750e-05 6.488603e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 430 + OG1_Lyso_54 CB_Lyso_55 1 0.000000e+00 1.994479e-06 ; 0.334954 -1.994479e-06 7.198750e-05 6.488603e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 430 + OG1_Lyso_54 CG_Lyso_55 1 0.000000e+00 9.358450e-07 ; 0.314485 -9.358450e-07 0.000000e+00 3.186552e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 431 + OG1_Lyso_54 OD1_Lyso_55 1 0.000000e+00 7.767546e-07 ; 0.309640 -7.767546e-07 0.000000e+00 2.889945e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 432 + OG1_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.947344e-06 ; 0.334288 -1.947344e-06 0.000000e+00 2.513275e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 424 433 OG1_Lyso_54 C_Lyso_55 1 9.993921e-04 2.243473e-06 ; 0.361852 1.112989e-01 7.235892e-01 8.499046e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 434 + OG1_Lyso_54 O_Lyso_55 1 0.000000e+00 5.122780e-07 ; 0.299083 -5.122780e-07 0.000000e+00 6.002125e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 435 OG1_Lyso_54 N_Lyso_56 1 2.602725e-04 1.028361e-07 ; 0.270886 1.646839e-01 9.525356e-01 4.005187e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 436 OG1_Lyso_54 CA_Lyso_56 1 8.881089e-04 1.177061e-06 ; 0.331428 1.675226e-01 8.948140e-01 3.562466e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 437 OG1_Lyso_54 C_Lyso_56 1 2.349946e-03 6.096090e-06 ; 0.370680 2.264667e-01 5.466283e-01 7.000287e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 438 - OG1_Lyso_54 O_Lyso_56 1 0.000000e+00 1.116351e-06 ; 0.319142 -1.116351e-06 1.277500e-06 1.615207e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 439 + OG1_Lyso_54 O_Lyso_56 1 0.000000e+00 7.259710e-07 ; 0.307900 -7.259710e-07 1.277500e-06 1.615207e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 439 OG1_Lyso_54 N_Lyso_57 1 2.097155e-03 3.591445e-06 ; 0.345891 3.061482e-01 5.213163e-01 1.310147e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 440 OG1_Lyso_54 CA_Lyso_57 1 6.653459e-03 5.147323e-05 ; 0.444722 2.150075e-01 3.156352e-01 5.039345e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 441 - OG1_Lyso_54 CB_Lyso_57 1 0.000000e+00 7.417187e-06 ; 0.373697 -7.417187e-06 5.981150e-04 1.294978e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 442 + OG1_Lyso_54 CB_Lyso_57 1 0.000000e+00 6.646375e-06 ; 0.370296 -6.646375e-06 5.981150e-04 1.294978e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 442 + OG1_Lyso_54 CG1_Lyso_57 1 0.000000e+00 4.516488e-06 ; 0.358564 -4.516488e-06 0.000000e+00 8.774875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 443 + OG1_Lyso_54 CG2_Lyso_57 1 0.000000e+00 4.516488e-06 ; 0.358564 -4.516488e-06 0.000000e+00 8.774875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 444 OG1_Lyso_54 C_Lyso_57 1 1.122759e-03 2.457338e-06 ; 0.360327 1.282473e-01 1.699764e-02 1.038617e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 445 OG1_Lyso_54 O_Lyso_57 1 1.604897e-04 5.287520e-08 ; 0.262805 1.217817e-01 2.547779e-02 2.445880e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 446 OG1_Lyso_54 CA_Lyso_58 1 0.000000e+00 5.955107e-06 ; 0.366922 -5.955107e-06 2.498645e-03 3.209042e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 448 OG1_Lyso_54 CB_Lyso_58 1 0.000000e+00 2.275015e-06 ; 0.338648 -2.275015e-06 2.597507e-03 6.238355e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 449 + OG1_Lyso_54 CG1_Lyso_58 1 0.000000e+00 3.411122e-06 ; 0.350274 -3.411122e-06 0.000000e+00 1.049588e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 450 OG1_Lyso_54 CG2_Lyso_58 1 2.913545e-03 1.090152e-05 ; 0.394013 1.946688e-01 2.816327e-01 6.650307e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 451 + OG1_Lyso_54 CD_Lyso_58 1 0.000000e+00 5.858026e-06 ; 0.366420 -5.858026e-06 0.000000e+00 1.286327e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 452 + OG1_Lyso_54 CB_Lyso_59 1 0.000000e+00 5.818067e-06 ; 0.366211 -5.818067e-06 0.000000e+00 1.582755e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 457 + OG1_Lyso_54 CG2_Lyso_59 1 0.000000e+00 2.163372e-06 ; 0.337231 -2.163372e-06 0.000000e+00 1.891877e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 459 CG2_Lyso_54 O_Lyso_54 1 0.000000e+00 1.940597e-05 ; 0.404882 -1.940597e-05 9.931207e-01 9.122114e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 427 CG2_Lyso_54 N_Lyso_55 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.677562e-01 9.670293e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 428 CG2_Lyso_54 CA_Lyso_55 1 0.000000e+00 3.640451e-04 ; 0.516927 -3.640451e-04 2.813993e-01 6.481219e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 429 - CG2_Lyso_54 C_Lyso_55 1 0.000000e+00 5.179928e-06 ; 0.362683 -5.179928e-06 8.405900e-04 2.175275e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 434 + CG2_Lyso_54 CB_Lyso_55 1 0.000000e+00 9.932260e-06 ; 0.382902 -9.932260e-06 0.000000e+00 1.301325e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 430 + CG2_Lyso_54 CG_Lyso_55 1 0.000000e+00 4.579613e-06 ; 0.358979 -4.579613e-06 0.000000e+00 3.576879e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 431 + CG2_Lyso_54 OD1_Lyso_55 1 0.000000e+00 3.543692e-06 ; 0.351389 -3.543692e-06 0.000000e+00 2.634232e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 432 + CG2_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.441235e-05 ; 0.394967 -1.441235e-05 0.000000e+00 2.651226e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 425 433 + CG2_Lyso_54 C_Lyso_55 1 0.000000e+00 4.790635e-06 ; 0.360329 -4.790635e-06 8.405900e-04 2.175275e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 434 + CG2_Lyso_54 O_Lyso_55 1 0.000000e+00 2.926261e-06 ; 0.345827 -2.926261e-06 0.000000e+00 1.264168e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 435 CG2_Lyso_54 N_Lyso_56 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 3.193325e-02 7.798867e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 436 CG2_Lyso_54 CA_Lyso_56 1 0.000000e+00 1.082382e-04 ; 0.467231 -1.082382e-04 1.212562e-01 7.806468e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 437 CG2_Lyso_54 C_Lyso_56 1 0.000000e+00 2.058321e-05 ; 0.406874 -2.058321e-05 6.464237e-03 1.968256e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 438 + CG2_Lyso_54 O_Lyso_56 1 0.000000e+00 4.182332e-06 ; 0.356275 -4.182332e-06 0.000000e+00 2.534139e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 439 CG2_Lyso_54 N_Lyso_57 1 2.663997e-03 1.156730e-05 ; 0.403909 1.533824e-01 7.194310e-02 3.759902e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 440 CG2_Lyso_54 CA_Lyso_57 1 1.158444e-02 1.868803e-04 ; 0.502668 1.795256e-01 4.740773e-01 1.498162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 441 CG2_Lyso_54 CB_Lyso_57 1 0.000000e+00 2.089282e-05 ; 0.407380 -2.089282e-05 1.913700e-03 2.577420e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 442 - CG2_Lyso_54 CG1_Lyso_57 1 0.000000e+00 1.854447e-05 ; 0.403352 -1.854447e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 443 - CG2_Lyso_54 CG2_Lyso_57 1 0.000000e+00 1.854447e-05 ; 0.403352 -1.854447e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 444 + CG2_Lyso_54 CG1_Lyso_57 1 0.000000e+00 1.648981e-05 ; 0.399424 -1.648981e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 443 + CG2_Lyso_54 CG2_Lyso_57 1 0.000000e+00 1.648981e-05 ; 0.399424 -1.648981e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 444 CG2_Lyso_54 C_Lyso_57 1 6.271313e-03 3.629350e-05 ; 0.423719 2.709119e-01 5.922767e-01 3.224937e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 445 CG2_Lyso_54 O_Lyso_57 1 1.634047e-03 2.492972e-06 ; 0.339293 2.677638e-01 8.219902e-01 4.755232e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 446 CG2_Lyso_54 N_Lyso_58 1 2.724582e-03 1.402976e-05 ; 0.415552 1.322786e-01 1.836869e-02 6.035425e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 447 CG2_Lyso_54 CA_Lyso_58 1 1.141854e-02 1.378321e-04 ; 0.478950 2.364887e-01 8.990113e-01 9.493712e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 448 CG2_Lyso_54 CB_Lyso_58 1 9.203751e-03 9.864957e-05 ; 0.469557 2.146716e-01 9.421331e-01 1.513938e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 449 - CG2_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.461734e-05 ; 0.395433 -1.461734e-05 3.688725e-04 2.169688e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 450 + CG2_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.221819e-05 ; 0.389569 -1.221819e-05 3.688725e-04 2.169688e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 450 CG2_Lyso_54 CG2_Lyso_58 1 1.476521e-03 2.450865e-06 ; 0.344096 2.223821e-01 9.994506e-01 1.384587e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 451 - CG2_Lyso_54 CG_Lyso_62 1 0.000000e+00 1.561509e-05 ; 0.397614 -1.561509e-05 1.407750e-04 2.134775e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 482 + CG2_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.395500e-05 ; 0.393907 -1.395500e-05 0.000000e+00 2.640843e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 452 + CG2_Lyso_54 CA_Lyso_59 1 0.000000e+00 2.596255e-05 ; 0.414822 -2.596255e-05 0.000000e+00 2.660197e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 456 + CG2_Lyso_54 CB_Lyso_59 1 0.000000e+00 2.804449e-05 ; 0.417498 -2.804449e-05 0.000000e+00 4.721897e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 457 + CG2_Lyso_54 OG1_Lyso_59 1 0.000000e+00 2.178912e-06 ; 0.337432 -2.178912e-06 0.000000e+00 1.986795e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 425 458 + CG2_Lyso_54 CG2_Lyso_59 1 0.000000e+00 1.014444e-05 ; 0.383577 -1.014444e-05 0.000000e+00 4.684162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 459 + CG2_Lyso_54 CD_Lyso_60 1 0.000000e+00 1.182594e-05 ; 0.388511 -1.182594e-05 0.000000e+00 1.714495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 466 + CG2_Lyso_54 CE_Lyso_60 1 0.000000e+00 1.226592e-05 ; 0.389695 -1.226592e-05 0.000000e+00 2.201190e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 467 + CG2_Lyso_54 NZ_Lyso_60 1 0.000000e+00 4.749793e-06 ; 0.360072 -4.749793e-06 0.000000e+00 1.493457e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 425 468 CG2_Lyso_54 CD_Lyso_62 1 5.463211e-03 4.541918e-05 ; 0.450089 1.642845e-01 3.400562e-02 2.930325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 483 CG2_Lyso_54 OE1_Lyso_62 1 2.359695e-03 9.478283e-06 ; 0.398699 1.468663e-01 2.432130e-02 2.608075e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 425 484 CG2_Lyso_54 OE2_Lyso_62 1 2.359695e-03 9.478283e-06 ; 0.398699 1.468663e-01 2.432130e-02 2.608075e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 425 485 @@ -31146,6 +34502,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_54 N_Lyso_56 1 0.000000e+00 7.143348e-07 ; 0.307486 -7.143348e-07 9.999902e-01 9.374654e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 426 436 C_Lyso_54 CA_Lyso_56 1 0.000000e+00 2.140178e-06 ; 0.336928 -2.140178e-06 1.000000e+00 5.319075e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 426 437 C_Lyso_54 C_Lyso_56 1 3.383139e-03 1.525211e-05 ; 0.406445 1.876072e-01 9.790651e-01 2.648397e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 426 438 + C_Lyso_54 O_Lyso_56 1 0.000000e+00 5.566485e-07 ; 0.301161 -5.566485e-07 0.000000e+00 4.551662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 426 439 C_Lyso_54 N_Lyso_57 1 1.531927e-03 2.337320e-06 ; 0.339297 2.510141e-01 9.996729e-01 7.982522e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 426 440 C_Lyso_54 CA_Lyso_57 1 5.403753e-03 3.134698e-05 ; 0.423887 2.328817e-01 9.999590e-01 1.131870e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 426 441 C_Lyso_54 CB_Lyso_57 1 6.288536e-03 5.579710e-05 ; 0.454999 1.771852e-01 9.069978e-01 2.998296e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 426 442 @@ -31153,7 +34510,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_54 CG2_Lyso_57 1 2.886939e-03 1.575896e-05 ; 0.419612 1.322171e-01 2.457188e-01 1.929761e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 444 C_Lyso_54 C_Lyso_57 1 7.213812e-03 3.922334e-05 ; 0.419337 3.316843e-01 8.521308e-01 1.201950e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 426 445 C_Lyso_54 O_Lyso_57 1 2.460241e-03 4.458123e-06 ; 0.349164 3.394244e-01 9.889852e-01 1.024660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 426 446 - C_Lyso_54 CG2_Lyso_58 1 0.000000e+00 5.288579e-06 ; 0.363311 -5.288579e-06 7.855425e-04 1.711300e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 451 + C_Lyso_54 CG1_Lyso_58 1 0.000000e+00 6.803759e-06 ; 0.371019 -6.803759e-06 0.000000e+00 2.340872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 426 450 + C_Lyso_54 CG2_Lyso_58 1 0.000000e+00 4.850360e-06 ; 0.360701 -4.850360e-06 7.855425e-04 1.711300e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 451 + C_Lyso_54 CD_Lyso_58 1 0.000000e+00 5.429834e-06 ; 0.364110 -5.429834e-06 0.000000e+00 3.816885e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 452 O_Lyso_54 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 427 O_Lyso_54 CB_Lyso_55 1 0.000000e+00 1.979639e-06 ; 0.334746 -1.979639e-06 9.999650e-01 9.999647e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 427 430 O_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.193846e-06 ; 0.320932 -1.193846e-06 5.991025e-01 4.010713e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 427 431 @@ -31172,8 +34531,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_54 CG2_Lyso_57 1 4.506704e-04 3.680185e-07 ; 0.305728 1.379712e-01 2.905404e-01 2.042610e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 444 O_Lyso_54 C_Lyso_57 1 2.013999e-03 2.985492e-06 ; 0.337670 3.396588e-01 9.934555e-01 1.088295e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 427 445 O_Lyso_54 O_Lyso_57 1 3.640044e-04 1.455643e-07 ; 0.271430 2.275613e-01 1.000000e+00 1.253939e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 427 446 - O_Lyso_54 N_Lyso_58 1 0.000000e+00 7.519406e-07 ; 0.308803 -7.519406e-07 3.534250e-05 1.992475e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 427 447 - O_Lyso_54 CG2_Lyso_58 1 0.000000e+00 1.845896e-06 ; 0.332800 -1.845896e-06 6.303325e-04 2.789342e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 451 + O_Lyso_54 CB_Lyso_58 1 0.000000e+00 4.305569e-06 ; 0.357138 -4.305569e-06 0.000000e+00 1.830890e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 427 449 + O_Lyso_54 CG1_Lyso_58 1 0.000000e+00 2.336177e-06 ; 0.339398 -2.336177e-06 0.000000e+00 4.078040e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 427 450 + O_Lyso_54 CG2_Lyso_58 1 0.000000e+00 1.655839e-06 ; 0.329801 -1.655839e-06 6.303325e-04 2.789342e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 451 + O_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.796717e-06 ; 0.332052 -1.796717e-06 0.000000e+00 5.148168e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 452 O_Lyso_54 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 454 O_Lyso_54 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 461 O_Lyso_54 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 470 @@ -31318,46 +34679,95 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_55 ND2_Lyso_55 1 0.000000e+00 2.682549e-06 ; 0.343330 -2.682549e-06 7.126603e-01 8.791429e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 428 433 N_Lyso_55 CA_Lyso_56 1 0.000000e+00 2.385940e-06 ; 0.339994 -2.385940e-06 9.999924e-01 9.655046e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 428 437 N_Lyso_55 C_Lyso_56 1 0.000000e+00 2.019711e-06 ; 0.335306 -2.019711e-06 7.849728e-02 3.072026e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 428 438 + N_Lyso_55 O_Lyso_56 1 0.000000e+00 2.637764e-07 ; 0.282989 -2.637764e-07 0.000000e+00 2.977828e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 428 439 N_Lyso_55 N_Lyso_57 1 2.768132e-03 9.685447e-06 ; 0.389633 1.977853e-01 5.326743e-01 1.184611e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 428 440 N_Lyso_55 CA_Lyso_57 1 6.137446e-03 7.153878e-05 ; 0.476167 1.316357e-01 9.019370e-02 7.163085e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 428 441 N_Lyso_55 CB_Lyso_57 1 0.000000e+00 3.080308e-05 ; 0.420775 -3.080308e-05 9.638512e-03 1.665888e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 428 442 N_Lyso_55 CG1_Lyso_57 1 0.000000e+00 8.379581e-07 ; 0.311603 -8.379581e-07 5.059632e-03 9.969762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 443 N_Lyso_55 CG2_Lyso_57 1 0.000000e+00 8.379581e-07 ; 0.311603 -8.379581e-07 5.059632e-03 9.969762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 444 + N_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.833177e-06 ; 0.344897 -2.833177e-06 0.000000e+00 1.786980e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 452 CA_Lyso_55 C_Lyso_56 1 0.000000e+00 1.475377e-05 ; 0.395739 -1.475377e-05 9.999925e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 438 + CA_Lyso_55 O_Lyso_56 1 0.000000e+00 5.023153e-06 ; 0.361755 -5.023153e-06 0.000000e+00 6.619839e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 439 CA_Lyso_55 N_Lyso_57 1 0.000000e+00 7.447629e-06 ; 0.373825 -7.447629e-06 9.999681e-01 3.592486e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 429 440 CA_Lyso_55 CA_Lyso_57 1 0.000000e+00 5.804826e-05 ; 0.443591 -5.804826e-05 9.999847e-01 3.578288e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 441 CA_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.090502e-05 ; 0.451048 -7.090502e-05 9.878897e-01 2.795037e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 442 CA_Lyso_55 CG1_Lyso_57 1 0.000000e+00 2.750272e-05 ; 0.416819 -2.750272e-05 2.758422e-01 8.930612e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 443 CA_Lyso_55 CG2_Lyso_57 1 0.000000e+00 2.750272e-05 ; 0.416819 -2.750272e-05 2.758422e-01 8.930612e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 444 - CA_Lyso_55 C_Lyso_57 1 0.000000e+00 1.340674e-05 ; 0.392594 -1.340674e-05 6.259750e-05 3.388188e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 445 - CA_Lyso_55 O_Lyso_57 1 0.000000e+00 3.975525e-06 ; 0.354772 -3.975525e-06 1.997750e-04 4.597728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 446 + CA_Lyso_55 C_Lyso_57 1 0.000000e+00 7.150041e-06 ; 0.372557 -7.150041e-06 6.259750e-05 3.388188e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 445 + CA_Lyso_55 O_Lyso_57 1 0.000000e+00 2.721178e-06 ; 0.343740 -2.721178e-06 1.997750e-04 4.597728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 446 + CA_Lyso_55 N_Lyso_58 1 0.000000e+00 8.364170e-06 ; 0.377458 -8.364170e-06 0.000000e+00 2.848710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 429 447 + CA_Lyso_55 CA_Lyso_58 1 0.000000e+00 2.310358e-05 ; 0.410809 -2.310358e-05 0.000000e+00 9.080322e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 448 + CA_Lyso_55 CB_Lyso_58 1 0.000000e+00 2.961653e-05 ; 0.419399 -2.961653e-05 0.000000e+00 1.300187e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 449 + CA_Lyso_55 CG1_Lyso_58 1 0.000000e+00 1.937016e-05 ; 0.404819 -1.937016e-05 0.000000e+00 2.243418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 429 450 + CA_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.126250e-05 ; 0.386933 -1.126250e-05 0.000000e+00 1.070101e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 451 + CA_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.387184e-05 ; 0.393711 -1.387184e-05 0.000000e+00 1.766926e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 452 + CA_Lyso_55 CB_Lyso_59 1 0.000000e+00 7.079409e-05 ; 0.450989 -7.079409e-05 0.000000e+00 2.430382e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 457 + CA_Lyso_55 CG2_Lyso_59 1 0.000000e+00 2.645898e-05 ; 0.415478 -2.645898e-05 0.000000e+00 3.050242e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 459 + CA_Lyso_55 CE_Lyso_60 1 0.000000e+00 3.334527e-05 ; 0.423564 -3.334527e-05 0.000000e+00 1.974342e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 429 467 + CA_Lyso_55 NZ_Lyso_60 1 0.000000e+00 1.331490e-05 ; 0.392369 -1.331490e-05 0.000000e+00 1.649072e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 429 468 CB_Lyso_55 CA_Lyso_56 1 0.000000e+00 4.489989e-05 ; 0.434197 -4.489989e-05 9.999921e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 437 CB_Lyso_55 C_Lyso_56 1 0.000000e+00 5.977588e-05 ; 0.444676 -5.977588e-05 6.640074e-02 4.612928e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 430 438 + CB_Lyso_55 O_Lyso_56 1 0.000000e+00 2.156555e-06 ; 0.337142 -2.156555e-06 0.000000e+00 2.731075e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 430 439 CB_Lyso_55 N_Lyso_57 1 0.000000e+00 1.784652e-05 ; 0.402065 -1.784652e-05 2.599946e-01 1.465493e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 430 440 CB_Lyso_55 CA_Lyso_57 1 0.000000e+00 1.088439e-04 ; 0.467448 -1.088439e-04 3.534769e-01 1.497040e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 441 CB_Lyso_55 CB_Lyso_57 1 5.110736e-03 8.341382e-05 ; 0.503646 7.828327e-02 5.673765e-01 1.257941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 442 CB_Lyso_55 CG1_Lyso_57 1 2.030766e-03 1.194311e-05 ; 0.424857 8.632618e-02 2.221607e-01 4.219313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 443 CB_Lyso_55 CG2_Lyso_57 1 2.030766e-03 1.194311e-05 ; 0.424857 8.632618e-02 2.221607e-01 4.219313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 444 + CB_Lyso_55 C_Lyso_57 1 0.000000e+00 3.912712e-06 ; 0.354302 -3.912712e-06 0.000000e+00 3.423198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 430 445 + CB_Lyso_55 O_Lyso_57 1 0.000000e+00 3.010513e-06 ; 0.346646 -3.010513e-06 0.000000e+00 5.052789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 430 446 + CB_Lyso_55 N_Lyso_58 1 0.000000e+00 4.057386e-06 ; 0.355375 -4.057386e-06 0.000000e+00 2.840225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 430 447 + CB_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.505444e-05 ; 0.396405 -1.505444e-05 0.000000e+00 1.406416e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 448 + CB_Lyso_55 CB_Lyso_58 1 0.000000e+00 2.081997e-05 ; 0.407261 -2.081997e-05 0.000000e+00 1.366059e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 449 + CB_Lyso_55 CG1_Lyso_58 1 0.000000e+00 1.531791e-05 ; 0.396978 -1.531791e-05 0.000000e+00 1.941840e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 450 + CB_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.134282e-05 ; 0.387163 -1.134282e-05 0.000000e+00 1.019890e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 451 + CB_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.369916e-05 ; 0.393300 -1.369916e-05 0.000000e+00 1.999565e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 452 + CB_Lyso_55 CB_Lyso_59 1 0.000000e+00 3.682221e-05 ; 0.427080 -3.682221e-05 0.000000e+00 4.036067e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 457 + CB_Lyso_55 OG1_Lyso_59 1 0.000000e+00 2.894422e-06 ; 0.345512 -2.894422e-06 0.000000e+00 1.870045e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 430 458 + CB_Lyso_55 CG2_Lyso_59 1 0.000000e+00 7.405425e-06 ; 0.373648 -7.405425e-06 0.000000e+00 6.056592e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 459 + CB_Lyso_55 CE_Lyso_60 1 0.000000e+00 1.617602e-05 ; 0.398785 -1.617602e-05 0.000000e+00 1.969192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 467 + CB_Lyso_55 NZ_Lyso_60 1 0.000000e+00 6.467180e-06 ; 0.369453 -6.467180e-06 0.000000e+00 1.658595e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 430 468 CG_Lyso_55 O_Lyso_55 1 0.000000e+00 4.822606e-07 ; 0.297582 -4.822606e-07 9.683764e-01 7.094690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 435 CG_Lyso_55 N_Lyso_56 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.801497e-01 7.980422e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 436 CG_Lyso_55 CA_Lyso_56 1 0.000000e+00 1.057103e-04 ; 0.466312 -1.057103e-04 1.588885e-02 3.565140e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 437 - CG_Lyso_55 N_Lyso_57 1 0.000000e+00 1.467221e-06 ; 0.326494 -1.467221e-06 9.035500e-05 1.650767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 440 + CG_Lyso_55 C_Lyso_56 1 0.000000e+00 1.818824e-06 ; 0.332391 -1.818824e-06 0.000000e+00 7.585131e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 431 438 + CG_Lyso_55 O_Lyso_56 1 0.000000e+00 8.403253e-07 ; 0.311676 -8.403253e-07 0.000000e+00 9.324255e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 439 + CG_Lyso_55 N_Lyso_57 1 0.000000e+00 8.288618e-07 ; 0.311320 -8.288618e-07 9.035500e-05 1.650767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 440 CG_Lyso_55 CA_Lyso_57 1 0.000000e+00 6.784658e-06 ; 0.370932 -6.784658e-06 1.909125e-03 2.296110e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 441 CG_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.026254e-05 ; 0.450706 -7.026254e-05 7.167075e-03 3.296478e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 442 CG_Lyso_55 CG1_Lyso_57 1 0.000000e+00 3.044140e-05 ; 0.420361 -3.044140e-05 1.655555e-02 4.045088e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 443 CG_Lyso_55 CG2_Lyso_57 1 0.000000e+00 3.044140e-05 ; 0.420361 -3.044140e-05 1.655555e-02 4.045088e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 444 + CG_Lyso_55 C_Lyso_57 1 0.000000e+00 3.006886e-06 ; 0.346612 -3.006886e-06 0.000000e+00 4.028065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 431 445 + CG_Lyso_55 O_Lyso_57 1 0.000000e+00 4.924697e-07 ; 0.298102 -4.924697e-07 0.000000e+00 1.223809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 446 + CG_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.406886e-05 ; 0.394174 -1.406886e-05 0.000000e+00 2.398990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 448 + CG_Lyso_55 CB_Lyso_58 1 0.000000e+00 1.505365e-05 ; 0.396403 -1.505365e-05 0.000000e+00 3.930197e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 449 + CG_Lyso_55 CG1_Lyso_58 1 0.000000e+00 2.905402e-06 ; 0.345621 -2.905402e-06 0.000000e+00 8.901642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 450 + CG_Lyso_55 CG2_Lyso_58 1 0.000000e+00 2.016738e-06 ; 0.335264 -2.016738e-06 0.000000e+00 6.319497e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 451 + CG_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.896171e-06 ; 0.345530 -2.896171e-06 0.000000e+00 1.147865e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 452 + CG_Lyso_55 CB_Lyso_59 1 0.000000e+00 1.418248e-05 ; 0.394439 -1.418248e-05 0.000000e+00 2.539588e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 457 + CG_Lyso_55 CG2_Lyso_59 1 0.000000e+00 5.496691e-06 ; 0.364481 -5.496691e-06 0.000000e+00 4.187012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 459 + CG_Lyso_55 CE_Lyso_60 1 0.000000e+00 6.445094e-06 ; 0.369348 -6.445094e-06 0.000000e+00 1.616155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 467 OD1_Lyso_55 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 432 OD1_Lyso_55 C_Lyso_55 1 0.000000e+00 1.327761e-06 ; 0.323787 -1.327761e-06 7.218551e-01 6.790108e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 434 OD1_Lyso_55 O_Lyso_55 1 0.000000e+00 1.017905e-06 ; 0.316696 -1.017905e-06 7.585723e-01 5.543560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 435 OD1_Lyso_55 N_Lyso_56 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 7.860443e-02 2.801642e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 432 436 OD1_Lyso_55 CA_Lyso_56 1 0.000000e+00 2.029577e-06 ; 0.335442 -2.029577e-06 1.892110e-03 1.716003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 432 437 - OD1_Lyso_55 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 439 - OD1_Lyso_55 CA_Lyso_57 1 0.000000e+00 3.769849e-06 ; 0.353205 -3.769849e-06 5.245375e-04 1.700405e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 441 + OD1_Lyso_55 C_Lyso_56 1 0.000000e+00 5.702686e-07 ; 0.301768 -5.702686e-07 0.000000e+00 4.043517e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 438 + OD1_Lyso_55 O_Lyso_56 1 0.000000e+00 1.316111e-05 ; 0.391989 -1.316111e-05 0.000000e+00 1.278379e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 439 + OD1_Lyso_55 N_Lyso_57 1 0.000000e+00 5.319972e-07 ; 0.300026 -5.319972e-07 0.000000e+00 1.250402e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 432 440 + OD1_Lyso_55 CA_Lyso_57 1 0.000000e+00 3.128336e-06 ; 0.347757 -3.128336e-06 5.245375e-04 1.700405e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 441 OD1_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.036997e-06 ; 0.372062 -7.036997e-06 1.452935e-03 1.958918e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 442 OD1_Lyso_55 CG1_Lyso_57 1 0.000000e+00 4.523971e-06 ; 0.358614 -4.523971e-06 2.192012e-03 1.958224e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 443 OD1_Lyso_55 CG2_Lyso_57 1 0.000000e+00 4.523971e-06 ; 0.358614 -4.523971e-06 2.192012e-03 1.958224e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 444 - OD1_Lyso_55 O_Lyso_57 1 0.000000e+00 1.116967e-05 ; 0.386667 -1.116967e-05 4.965375e-04 2.573560e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 446 - OD1_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 454 + OD1_Lyso_55 C_Lyso_57 1 0.000000e+00 9.470272e-07 ; 0.314797 -9.470272e-07 0.000000e+00 3.725962e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 445 + OD1_Lyso_55 O_Lyso_57 1 0.000000e+00 1.068117e-05 ; 0.385228 -1.068117e-05 4.965375e-04 2.573560e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 446 + OD1_Lyso_55 CA_Lyso_58 1 0.000000e+00 4.473678e-06 ; 0.358280 -4.473678e-06 0.000000e+00 2.385965e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 448 + OD1_Lyso_55 CB_Lyso_58 1 0.000000e+00 4.880554e-06 ; 0.360888 -4.880554e-06 0.000000e+00 4.529028e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 449 + OD1_Lyso_55 CG1_Lyso_58 1 0.000000e+00 2.756450e-06 ; 0.344109 -2.756450e-06 0.000000e+00 7.737047e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 432 450 + OD1_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.780797e-06 ; 0.331806 -1.780797e-06 0.000000e+00 4.803687e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 451 + OD1_Lyso_55 CD_Lyso_58 1 0.000000e+00 3.589293e-06 ; 0.351763 -3.589293e-06 0.000000e+00 9.721452e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 452 + OD1_Lyso_55 O_Lyso_58 1 0.000000e+00 3.072256e-06 ; 0.347233 -3.072256e-06 0.000000e+00 1.686800e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 454 + OD1_Lyso_55 CB_Lyso_59 1 0.000000e+00 4.266917e-06 ; 0.356870 -4.266917e-06 0.000000e+00 1.722745e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 457 + OD1_Lyso_55 CG2_Lyso_59 1 0.000000e+00 1.639205e-06 ; 0.329523 -1.639205e-06 0.000000e+00 2.594645e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 459 OD1_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 461 OD1_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 470 OD1_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 432 475 @@ -31501,20 +34911,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_55 O_Lyso_55 1 0.000000e+00 1.318035e-06 ; 0.323589 -1.318035e-06 3.816289e-01 2.569132e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 435 ND2_Lyso_55 N_Lyso_56 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 9.888952e-03 3.788563e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 433 436 ND2_Lyso_55 CA_Lyso_56 1 0.000000e+00 5.673443e-06 ; 0.365444 -5.673443e-06 3.946605e-03 2.035985e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 437 - ND2_Lyso_55 C_Lyso_56 1 0.000000e+00 2.494859e-06 ; 0.341261 -2.494859e-06 6.641425e-04 6.088289e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 438 + ND2_Lyso_55 C_Lyso_56 1 0.000000e+00 2.187378e-06 ; 0.337541 -2.187378e-06 6.641425e-04 6.088289e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 438 + ND2_Lyso_55 O_Lyso_56 1 0.000000e+00 3.094183e-06 ; 0.347439 -3.094183e-06 0.000000e+00 7.536822e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 439 ND2_Lyso_55 N_Lyso_57 1 0.000000e+00 9.925122e-07 ; 0.316030 -9.925122e-07 4.012847e-03 1.499850e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 433 440 ND2_Lyso_55 CA_Lyso_57 1 0.000000e+00 7.078229e-05 ; 0.450983 -7.078229e-05 7.316335e-03 2.929860e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 441 ND2_Lyso_55 CB_Lyso_57 1 0.000000e+00 2.387919e-05 ; 0.411941 -2.387919e-05 1.033386e-02 3.271499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 442 ND2_Lyso_55 CG1_Lyso_57 1 0.000000e+00 5.747819e-06 ; 0.365841 -5.747819e-06 2.493510e-02 3.489424e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 443 ND2_Lyso_55 CG2_Lyso_57 1 0.000000e+00 5.747819e-06 ; 0.365841 -5.747819e-06 2.493510e-02 3.489424e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 444 + ND2_Lyso_55 C_Lyso_57 1 0.000000e+00 1.428002e-06 ; 0.325757 -1.428002e-06 0.000000e+00 9.173552e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 445 + ND2_Lyso_55 O_Lyso_57 1 0.000000e+00 2.649722e-06 ; 0.342978 -2.649722e-06 0.000000e+00 1.511777e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 446 + ND2_Lyso_55 CA_Lyso_58 1 0.000000e+00 7.260637e-06 ; 0.373034 -7.260637e-06 0.000000e+00 7.816587e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 448 + ND2_Lyso_55 CB_Lyso_58 1 0.000000e+00 1.161137e-05 ; 0.387918 -1.161137e-05 0.000000e+00 9.560842e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 449 + ND2_Lyso_55 CG1_Lyso_58 1 0.000000e+00 7.398388e-06 ; 0.373618 -7.398388e-06 0.000000e+00 1.575473e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 450 + ND2_Lyso_55 CG2_Lyso_58 1 0.000000e+00 6.412388e-06 ; 0.369191 -6.412388e-06 0.000000e+00 9.363920e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 451 + ND2_Lyso_55 CD_Lyso_58 1 0.000000e+00 6.839358e-06 ; 0.371180 -6.839358e-06 0.000000e+00 1.825524e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 452 + ND2_Lyso_55 CA_Lyso_59 1 0.000000e+00 1.331535e-05 ; 0.392370 -1.331535e-05 0.000000e+00 1.649445e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 456 + ND2_Lyso_55 CB_Lyso_59 1 0.000000e+00 7.373587e-06 ; 0.373514 -7.373587e-06 0.000000e+00 5.543897e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 457 + ND2_Lyso_55 OG1_Lyso_59 1 0.000000e+00 1.237526e-06 ; 0.321894 -1.237526e-06 0.000000e+00 2.499437e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 433 458 + ND2_Lyso_55 CG2_Lyso_59 1 0.000000e+00 7.218270e-06 ; 0.372852 -7.218270e-06 0.000000e+00 7.178477e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 459 + ND2_Lyso_55 CD_Lyso_60 1 0.000000e+00 6.513690e-06 ; 0.369674 -6.513690e-06 0.000000e+00 1.740260e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 466 + ND2_Lyso_55 CE_Lyso_60 1 0.000000e+00 6.835635e-06 ; 0.371163 -6.835635e-06 0.000000e+00 2.427188e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 467 + ND2_Lyso_55 NZ_Lyso_60 1 0.000000e+00 2.730122e-06 ; 0.343834 -2.730122e-06 0.000000e+00 2.019535e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 433 468 C_Lyso_55 O_Lyso_56 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.753218e-01 8.704091e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 439 C_Lyso_55 N_Lyso_57 1 0.000000e+00 1.186246e-06 ; 0.320761 -1.186246e-06 1.000000e+00 9.351333e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 434 440 C_Lyso_55 CA_Lyso_57 1 0.000000e+00 7.354275e-06 ; 0.373432 -7.354275e-06 1.000000e+00 6.563490e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 441 C_Lyso_55 CB_Lyso_57 1 1.987441e-03 1.380717e-05 ; 0.436819 7.151940e-02 9.959015e-01 2.514958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 442 C_Lyso_55 CG1_Lyso_57 1 1.247058e-03 4.873198e-06 ; 0.396876 7.978090e-02 6.948807e-01 1.496868e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 443 C_Lyso_55 CG2_Lyso_57 1 1.247058e-03 4.873198e-06 ; 0.396876 7.978090e-02 6.948807e-01 1.496868e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 444 - C_Lyso_55 C_Lyso_57 1 0.000000e+00 2.218302e-06 ; 0.337936 -2.218302e-06 2.916125e-04 4.962047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 434 445 - C_Lyso_55 O_Lyso_57 1 0.000000e+00 9.828244e-07 ; 0.315772 -9.828244e-07 4.644500e-05 4.349243e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 446 + C_Lyso_55 C_Lyso_57 1 0.000000e+00 1.583767e-06 ; 0.328580 -1.583767e-06 2.916125e-04 4.962047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 434 445 + C_Lyso_55 O_Lyso_57 1 0.000000e+00 5.486878e-07 ; 0.300800 -5.486878e-07 4.644500e-05 4.349243e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 446 + C_Lyso_55 N_Lyso_58 1 0.000000e+00 1.764618e-06 ; 0.331554 -1.764618e-06 0.000000e+00 4.383490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 434 447 + C_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.565445e-05 ; 0.397698 -1.565445e-05 0.000000e+00 5.311400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 448 + C_Lyso_55 CB_Lyso_58 1 0.000000e+00 4.707069e-06 ; 0.359801 -4.707069e-06 0.000000e+00 7.879100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 449 + C_Lyso_55 CG1_Lyso_58 1 0.000000e+00 3.361992e-06 ; 0.349851 -3.361992e-06 0.000000e+00 1.514425e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 434 450 + C_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.915739e-06 ; 0.333832 -1.915739e-06 0.000000e+00 7.124280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 451 + C_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.030632e-06 ; 0.335456 -2.030632e-06 0.000000e+00 9.271692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 452 O_Lyso_55 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 435 O_Lyso_55 C_Lyso_56 1 0.000000e+00 8.211683e-07 ; 0.311078 -8.211683e-07 9.998616e-01 9.972182e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 435 438 O_Lyso_55 O_Lyso_56 1 0.000000e+00 3.698867e-05 ; 0.427240 -3.698867e-05 9.989429e-01 9.592766e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 439 @@ -31523,8 +34954,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_55 CB_Lyso_57 1 1.740719e-03 6.338630e-06 ; 0.392233 1.195093e-01 9.128007e-01 9.154611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 442 O_Lyso_55 CG1_Lyso_57 1 6.195104e-04 8.366209e-07 ; 0.332466 1.146855e-01 6.785626e-01 7.467352e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 443 O_Lyso_55 CG2_Lyso_57 1 6.195104e-04 8.366209e-07 ; 0.332466 1.146855e-01 6.785626e-01 7.467352e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 444 + O_Lyso_55 C_Lyso_57 1 0.000000e+00 5.070622e-07 ; 0.298828 -5.070622e-07 0.000000e+00 2.688158e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 435 445 O_Lyso_55 O_Lyso_57 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.583365e-03 1.577251e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 446 - O_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 454 + O_Lyso_55 N_Lyso_58 1 0.000000e+00 1.983099e-07 ; 0.276341 -1.983099e-07 0.000000e+00 5.788982e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 435 447 + O_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.732813e-06 ; 0.331052 -1.732813e-06 0.000000e+00 9.922722e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 448 + O_Lyso_55 CB_Lyso_58 1 0.000000e+00 3.063064e-06 ; 0.347147 -3.063064e-06 0.000000e+00 1.373765e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 449 + O_Lyso_55 CG1_Lyso_58 1 0.000000e+00 3.448100e-06 ; 0.350589 -3.448100e-06 0.000000e+00 1.999102e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 435 450 + O_Lyso_55 CG2_Lyso_58 1 0.000000e+00 2.123291e-06 ; 0.336706 -2.123291e-06 0.000000e+00 1.004124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 451 + O_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.982847e-06 ; 0.334791 -1.982847e-06 0.000000e+00 1.509679e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 452 + O_Lyso_55 O_Lyso_58 1 0.000000e+00 4.945655e-06 ; 0.361287 -4.945655e-06 0.000000e+00 1.469318e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 454 + O_Lyso_55 CB_Lyso_59 1 0.000000e+00 4.342478e-06 ; 0.357392 -4.342478e-06 0.000000e+00 1.940490e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 457 + O_Lyso_55 CG2_Lyso_59 1 0.000000e+00 1.563927e-06 ; 0.328235 -1.563927e-06 0.000000e+00 1.870080e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 459 O_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 461 O_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 470 O_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 435 475 @@ -31669,24 +35109,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_56 CG1_Lyso_57 1 0.000000e+00 5.288968e-06 ; 0.363313 -5.288968e-06 1.261942e-01 8.786389e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 443 N_Lyso_56 CG2_Lyso_57 1 0.000000e+00 5.288968e-06 ; 0.363313 -5.288968e-06 1.261942e-01 8.786389e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 444 N_Lyso_56 C_Lyso_57 1 0.000000e+00 6.814708e-07 ; 0.306281 -6.814708e-07 4.227330e-03 5.722512e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 436 445 - N_Lyso_56 O_Lyso_57 1 0.000000e+00 3.765736e-07 ; 0.291510 -3.765736e-07 2.045925e-04 1.939760e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 436 446 + N_Lyso_56 O_Lyso_57 1 0.000000e+00 2.333812e-07 ; 0.280117 -2.333812e-07 2.045925e-04 1.939760e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 436 446 + N_Lyso_56 N_Lyso_58 1 0.000000e+00 2.408398e-07 ; 0.280852 -2.408398e-07 0.000000e+00 5.646137e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 436 447 + N_Lyso_56 CA_Lyso_58 1 0.000000e+00 8.020343e-06 ; 0.376140 -8.020343e-06 0.000000e+00 2.116797e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 436 448 + N_Lyso_56 CB_Lyso_58 1 0.000000e+00 8.607118e-06 ; 0.378360 -8.607118e-06 0.000000e+00 3.513805e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 436 449 + N_Lyso_56 CG1_Lyso_58 1 0.000000e+00 1.698286e-06 ; 0.330497 -1.698286e-06 0.000000e+00 1.004029e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 436 450 + N_Lyso_56 CG2_Lyso_58 1 0.000000e+00 3.094072e-06 ; 0.347438 -3.094072e-06 0.000000e+00 3.329492e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 451 + N_Lyso_56 CD_Lyso_58 1 0.000000e+00 3.147735e-06 ; 0.347936 -3.147735e-06 0.000000e+00 3.784137e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 452 CA_Lyso_56 CB_Lyso_57 1 0.000000e+00 2.632353e-05 ; 0.415300 -2.632353e-05 9.999981e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 442 CA_Lyso_56 CG1_Lyso_57 1 0.000000e+00 7.351122e-06 ; 0.373419 -7.351122e-06 7.327186e-01 8.143275e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 443 CA_Lyso_56 CG2_Lyso_57 1 0.000000e+00 7.351122e-06 ; 0.373419 -7.351122e-06 7.327186e-01 8.143275e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 444 CA_Lyso_56 C_Lyso_57 1 0.000000e+00 1.275782e-05 ; 0.390974 -1.275782e-05 9.999944e-01 9.999897e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 437 445 CA_Lyso_56 O_Lyso_57 1 0.000000e+00 2.225667e-05 ; 0.409532 -2.225667e-05 3.654773e-02 5.129815e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 437 446 - CA_Lyso_56 N_Lyso_58 1 0.000000e+00 3.767635e-06 ; 0.353188 -3.767635e-06 9.531775e-04 2.493962e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 447 - CA_Lyso_56 CA_Lyso_58 1 0.000000e+00 4.127212e-05 ; 0.431160 -4.127212e-05 7.654750e-05 2.146810e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 448 - CA_Lyso_56 CB_Lyso_58 1 0.000000e+00 4.980546e-05 ; 0.437965 -4.980546e-05 6.980000e-06 1.064008e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 449 + CA_Lyso_56 N_Lyso_58 1 0.000000e+00 3.535461e-06 ; 0.351321 -3.535461e-06 9.531775e-04 2.493962e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 447 + CA_Lyso_56 CA_Lyso_58 1 0.000000e+00 2.699985e-05 ; 0.416179 -2.699985e-05 7.654750e-05 2.146810e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 448 + CA_Lyso_56 CB_Lyso_58 1 0.000000e+00 2.388789e-05 ; 0.411953 -2.388789e-05 6.980000e-06 1.064008e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 449 + CA_Lyso_56 CG1_Lyso_58 1 0.000000e+00 1.361870e-05 ; 0.393107 -1.361870e-05 0.000000e+00 1.116061e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 437 450 CA_Lyso_56 CG2_Lyso_58 1 0.000000e+00 6.522741e-05 ; 0.447922 -6.522741e-05 2.618795e-02 4.297218e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 451 + CA_Lyso_56 CD_Lyso_58 1 0.000000e+00 7.727563e-06 ; 0.374976 -7.727563e-06 0.000000e+00 3.845456e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 452 + CA_Lyso_56 C_Lyso_58 1 0.000000e+00 2.391223e-06 ; 0.340057 -2.391223e-06 0.000000e+00 1.082712e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 437 453 + CA_Lyso_56 O_Lyso_58 1 0.000000e+00 1.135185e-06 ; 0.319587 -1.135185e-06 0.000000e+00 1.921915e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 437 454 + CA_Lyso_56 N_Lyso_59 1 0.000000e+00 3.879969e-06 ; 0.354054 -3.879969e-06 0.000000e+00 2.071197e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 455 + CA_Lyso_56 CA_Lyso_59 1 0.000000e+00 1.081929e-05 ; 0.385641 -1.081929e-05 0.000000e+00 6.746177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 456 + CA_Lyso_56 CB_Lyso_59 1 0.000000e+00 1.901340e-05 ; 0.404193 -1.901340e-05 0.000000e+00 9.032465e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 457 + CA_Lyso_56 OG1_Lyso_59 1 0.000000e+00 3.287074e-06 ; 0.349195 -3.287074e-06 0.000000e+00 4.706152e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 437 458 + CA_Lyso_56 CG2_Lyso_59 1 0.000000e+00 9.940596e-06 ; 0.382929 -9.940596e-06 0.000000e+00 5.750917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 459 + CA_Lyso_56 CE_Lyso_60 1 0.000000e+00 1.690013e-05 ; 0.400243 -1.690013e-05 0.000000e+00 2.676413e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 437 467 + CA_Lyso_56 NZ_Lyso_60 1 0.000000e+00 6.916971e-06 ; 0.371529 -6.916971e-06 0.000000e+00 2.640020e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 437 468 C_Lyso_56 CG1_Lyso_57 1 0.000000e+00 2.509076e-06 ; 0.341423 -2.509076e-06 1.000000e+00 9.969889e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 443 C_Lyso_56 CG2_Lyso_57 1 0.000000e+00 2.509076e-06 ; 0.341423 -2.509076e-06 1.000000e+00 9.969889e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 444 C_Lyso_56 O_Lyso_57 1 0.000000e+00 9.034525e-06 ; 0.379891 -9.034525e-06 9.923522e-01 9.366200e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 438 446 C_Lyso_56 N_Lyso_58 1 0.000000e+00 2.302105e-05 ; 0.410686 -2.302105e-05 9.913532e-01 9.828910e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 438 447 C_Lyso_56 CA_Lyso_58 1 0.000000e+00 7.167332e-05 ; 0.451454 -7.167332e-05 4.824352e-01 8.729482e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 448 C_Lyso_56 CB_Lyso_58 1 0.000000e+00 1.170910e-04 ; 0.470302 -1.170910e-04 5.050572e-02 3.446927e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 449 - C_Lyso_56 CG1_Lyso_58 1 0.000000e+00 7.102090e-06 ; 0.372348 -7.102090e-06 7.490575e-04 2.704782e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 438 450 + C_Lyso_56 CG1_Lyso_58 1 0.000000e+00 6.468745e-06 ; 0.369461 -6.468745e-06 7.490575e-04 2.704782e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 438 450 C_Lyso_56 CG2_Lyso_58 1 0.000000e+00 1.328206e-05 ; 0.392288 -1.328206e-05 2.006042e-01 1.119041e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 451 + C_Lyso_56 CD_Lyso_58 1 0.000000e+00 3.519795e-06 ; 0.351191 -3.519795e-06 0.000000e+00 6.381694e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 452 + C_Lyso_56 C_Lyso_58 1 0.000000e+00 1.540627e-06 ; 0.327825 -1.540627e-06 0.000000e+00 3.993371e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 438 453 + C_Lyso_56 O_Lyso_58 1 0.000000e+00 5.387870e-07 ; 0.300343 -5.387870e-07 0.000000e+00 3.382169e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 438 454 + C_Lyso_56 N_Lyso_59 1 0.000000e+00 1.813217e-06 ; 0.332305 -1.813217e-06 0.000000e+00 5.412295e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 438 455 + C_Lyso_56 CA_Lyso_59 1 0.000000e+00 4.508360e-06 ; 0.358510 -4.508360e-06 0.000000e+00 7.861537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 456 + C_Lyso_56 CB_Lyso_59 1 0.000000e+00 5.711933e-06 ; 0.365650 -5.711933e-06 0.000000e+00 8.639982e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 457 + C_Lyso_56 OG1_Lyso_59 1 0.000000e+00 1.345653e-06 ; 0.324149 -1.345653e-06 0.000000e+00 4.628570e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 438 458 + C_Lyso_56 CG2_Lyso_59 1 0.000000e+00 3.223358e-06 ; 0.348625 -3.223358e-06 0.000000e+00 5.961945e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 459 O_Lyso_56 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 439 O_Lyso_56 CB_Lyso_57 1 0.000000e+00 4.312152e-06 ; 0.357183 -4.312152e-06 1.000000e+00 9.999987e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 442 O_Lyso_56 CG1_Lyso_57 1 0.000000e+00 2.174666e-06 ; 0.337377 -2.174666e-06 8.165252e-01 4.267578e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 443 @@ -31696,10 +35161,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_56 N_Lyso_58 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.765529e-01 7.718552e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 439 447 O_Lyso_56 CA_Lyso_58 1 0.000000e+00 7.909871e-05 ; 0.455177 -7.909871e-05 1.049723e-02 5.835112e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 448 O_Lyso_56 CB_Lyso_58 1 0.000000e+00 4.034851e-06 ; 0.355210 -4.034851e-06 3.247787e-03 3.254589e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 449 - O_Lyso_56 CG1_Lyso_58 1 0.000000e+00 4.329115e-06 ; 0.357300 -4.329115e-06 1.082780e-03 2.930695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 439 450 + O_Lyso_56 CG1_Lyso_58 1 0.000000e+00 4.241086e-06 ; 0.356689 -4.241086e-06 1.082780e-03 2.930695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 439 450 O_Lyso_56 CG2_Lyso_58 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.446515e-02 1.356043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 451 - O_Lyso_56 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 454 - O_Lyso_56 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 461 + O_Lyso_56 CD_Lyso_58 1 0.000000e+00 2.405583e-06 ; 0.340227 -2.405583e-06 0.000000e+00 1.031808e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 452 + O_Lyso_56 C_Lyso_58 1 0.000000e+00 4.548446e-07 ; 0.296134 -4.548446e-07 0.000000e+00 2.091401e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 439 453 + O_Lyso_56 O_Lyso_58 1 0.000000e+00 7.318571e-06 ; 0.373281 -7.318571e-06 0.000000e+00 7.582602e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 439 454 + O_Lyso_56 N_Lyso_59 1 0.000000e+00 5.699770e-07 ; 0.301755 -5.699770e-07 0.000000e+00 4.916827e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 439 455 + O_Lyso_56 CA_Lyso_59 1 0.000000e+00 1.791391e-06 ; 0.331970 -1.791391e-06 0.000000e+00 8.448740e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 456 + O_Lyso_56 CB_Lyso_59 1 0.000000e+00 3.599953e-06 ; 0.351850 -3.599953e-06 0.000000e+00 9.568797e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 457 + O_Lyso_56 OG1_Lyso_59 1 0.000000e+00 4.379535e-07 ; 0.295202 -4.379535e-07 0.000000e+00 5.514352e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 439 458 + O_Lyso_56 CG2_Lyso_59 1 0.000000e+00 2.361253e-06 ; 0.339700 -2.361253e-06 0.000000e+00 7.566192e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 459 + O_Lyso_56 O_Lyso_59 1 0.000000e+00 3.479630e-06 ; 0.350855 -3.479630e-06 0.000000e+00 4.101067e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 439 461 O_Lyso_56 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 470 O_Lyso_56 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 475 O_Lyso_56 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 476 @@ -31840,59 +35312,139 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_56 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 1284 N_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.436149e-05 ; 0.394851 -1.436149e-05 9.999952e-01 9.999712e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 448 N_Lyso_57 CB_Lyso_58 1 0.000000e+00 1.603034e-05 ; 0.398485 -1.603034e-05 4.506660e-01 2.893746e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 449 - N_Lyso_57 CG1_Lyso_58 1 0.000000e+00 6.558325e-06 ; 0.369884 -6.558325e-06 3.417500e-06 1.649638e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 440 450 + N_Lyso_57 CG1_Lyso_58 1 0.000000e+00 3.162279e-06 ; 0.348070 -3.162279e-06 3.417500e-06 1.649638e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 440 450 N_Lyso_57 CG2_Lyso_58 1 2.415738e-03 1.275587e-05 ; 0.417295 1.143746e-01 5.085696e-01 5.630217e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 451 + N_Lyso_57 CD_Lyso_58 1 0.000000e+00 1.368394e-06 ; 0.324602 -1.368394e-06 0.000000e+00 1.596761e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 452 + N_Lyso_57 C_Lyso_58 1 0.000000e+00 8.370207e-07 ; 0.311574 -8.370207e-07 0.000000e+00 3.737999e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 440 453 + N_Lyso_57 O_Lyso_58 1 0.000000e+00 2.077166e-07 ; 0.277410 -2.077166e-07 0.000000e+00 1.462005e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 440 454 + N_Lyso_57 N_Lyso_59 1 0.000000e+00 1.005262e-06 ; 0.316366 -1.005262e-06 0.000000e+00 3.806545e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 440 455 + N_Lyso_57 CA_Lyso_59 1 0.000000e+00 7.809406e-06 ; 0.375305 -7.809406e-06 0.000000e+00 1.764237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 456 + N_Lyso_57 CB_Lyso_59 1 0.000000e+00 8.058172e-06 ; 0.376287 -8.058172e-06 0.000000e+00 2.187100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 457 + N_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.782938e-06 ; 0.344383 -2.782938e-06 0.000000e+00 1.585177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 459 CA_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.084061e-05 ; 0.438717 -5.084061e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 449 CA_Lyso_57 CG1_Lyso_58 1 0.000000e+00 5.446141e-05 ; 0.441239 -5.446141e-05 9.999963e-01 8.885311e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 450 CA_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.027911e-05 ; 0.383999 -1.027911e-05 1.000000e+00 4.660308e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 451 CA_Lyso_57 CD_Lyso_58 1 0.000000e+00 2.162509e-04 ; 0.494971 -2.162509e-04 1.407246e-02 3.024113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 452 CA_Lyso_57 C_Lyso_58 1 0.000000e+00 1.945321e-05 ; 0.404964 -1.945321e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 441 453 CA_Lyso_57 O_Lyso_58 1 0.000000e+00 5.226823e-06 ; 0.362955 -5.226823e-06 9.975334e-01 7.868077e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 441 454 - CA_Lyso_57 N_Lyso_59 1 0.000000e+00 1.098031e-05 ; 0.386116 -1.098031e-05 9.722250e-05 5.266753e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 441 455 - CA_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.025886e-04 ; 0.465148 -1.025886e-04 3.022750e-05 5.114897e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 456 + CA_Lyso_57 N_Lyso_59 1 0.000000e+00 7.858835e-06 ; 0.375503 -7.858835e-06 9.722250e-05 5.266753e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 441 455 + CA_Lyso_57 CA_Lyso_59 1 0.000000e+00 6.386871e-05 ; 0.447137 -6.386871e-05 3.022750e-05 5.114897e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 456 + CA_Lyso_57 CB_Lyso_59 1 0.000000e+00 5.351451e-05 ; 0.440595 -5.351451e-05 0.000000e+00 1.707341e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 457 + CA_Lyso_57 OG1_Lyso_59 1 0.000000e+00 3.610094e-06 ; 0.351933 -3.610094e-06 0.000000e+00 3.716357e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 441 458 + CA_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.827334e-05 ; 0.402858 -1.827334e-05 0.000000e+00 1.011549e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 459 + CA_Lyso_57 C_Lyso_59 1 0.000000e+00 4.903531e-06 ; 0.361029 -4.903531e-06 0.000000e+00 1.161749e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 441 460 + CA_Lyso_57 O_Lyso_59 1 0.000000e+00 2.086573e-06 ; 0.336217 -2.086573e-06 0.000000e+00 2.038492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 441 461 + CA_Lyso_57 CA_Lyso_60 1 0.000000e+00 7.257178e-05 ; 0.451923 -7.257178e-05 0.000000e+00 2.902182e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 463 + CA_Lyso_57 CB_Lyso_60 1 0.000000e+00 3.427843e-05 ; 0.424540 -3.427843e-05 0.000000e+00 2.392027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 464 + CA_Lyso_57 CG_Lyso_60 1 0.000000e+00 3.382048e-05 ; 0.424064 -3.382048e-05 0.000000e+00 2.177035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 465 + CA_Lyso_57 CD_Lyso_60 1 0.000000e+00 3.240762e-05 ; 0.422559 -3.240762e-05 0.000000e+00 1.628090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 466 + CA_Lyso_57 CE_Lyso_60 1 0.000000e+00 3.530659e-05 ; 0.425587 -3.530659e-05 0.000000e+00 2.955247e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 467 + CA_Lyso_57 NZ_Lyso_60 1 0.000000e+00 1.426301e-05 ; 0.394625 -1.426301e-05 0.000000e+00 2.653010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 441 468 CB_Lyso_57 CA_Lyso_58 1 0.000000e+00 5.962680e-05 ; 0.444584 -5.962680e-05 1.000000e+00 9.999949e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 448 CB_Lyso_57 CB_Lyso_58 1 0.000000e+00 8.790914e-05 ; 0.459201 -8.790914e-05 9.999827e-01 9.985816e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 449 CB_Lyso_57 CG1_Lyso_58 1 0.000000e+00 2.002119e-04 ; 0.491803 -2.002119e-04 1.951172e-01 4.643406e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 450 CB_Lyso_57 CG2_Lyso_58 1 0.000000e+00 8.167196e-05 ; 0.456393 -8.167196e-05 3.780403e-01 1.314593e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 451 + CB_Lyso_57 CD_Lyso_58 1 0.000000e+00 1.703821e-05 ; 0.400515 -1.703821e-05 0.000000e+00 4.480037e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 452 CB_Lyso_57 C_Lyso_58 1 0.000000e+00 2.114525e-05 ; 0.407788 -2.114525e-05 9.813959e-01 8.602167e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 453 CB_Lyso_57 O_Lyso_58 1 0.000000e+00 8.902686e-06 ; 0.379426 -8.902686e-06 7.824972e-01 4.737457e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 442 454 - CB_Lyso_57 CA_Lyso_59 1 0.000000e+00 7.874238e-05 ; 0.455006 -7.874238e-05 2.345350e-04 3.168646e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 456 + CB_Lyso_57 N_Lyso_59 1 0.000000e+00 6.653950e-06 ; 0.370331 -6.653950e-06 0.000000e+00 1.667420e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 442 455 + CB_Lyso_57 CA_Lyso_59 1 0.000000e+00 6.055201e-05 ; 0.445154 -6.055201e-05 2.345350e-04 3.168646e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 456 + CB_Lyso_57 CB_Lyso_59 1 0.000000e+00 5.804275e-05 ; 0.443587 -5.804275e-05 0.000000e+00 1.558363e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 457 + CB_Lyso_57 OG1_Lyso_59 1 0.000000e+00 8.465891e-06 ; 0.377838 -8.465891e-06 0.000000e+00 5.220315e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 442 458 + CB_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.398941e-05 ; 0.412099 -2.398941e-05 0.000000e+00 1.140235e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 459 + CB_Lyso_57 C_Lyso_59 1 0.000000e+00 7.003494e-06 ; 0.371914 -7.003494e-06 0.000000e+00 2.432397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 460 + CB_Lyso_57 O_Lyso_59 1 0.000000e+00 3.745775e-06 ; 0.353017 -3.745775e-06 0.000000e+00 3.656165e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 442 461 + CB_Lyso_57 N_Lyso_60 1 0.000000e+00 7.910116e-06 ; 0.375706 -7.910116e-06 0.000000e+00 1.924567e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 442 462 + CB_Lyso_57 CA_Lyso_60 1 0.000000e+00 2.540436e-05 ; 0.414072 -2.540436e-05 0.000000e+00 8.320782e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 463 + CB_Lyso_57 CB_Lyso_60 1 0.000000e+00 3.778871e-05 ; 0.428003 -3.778871e-05 0.000000e+00 4.923565e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 464 + CB_Lyso_57 CG_Lyso_60 1 0.000000e+00 1.401805e-05 ; 0.394055 -1.401805e-05 0.000000e+00 6.328925e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 465 + CB_Lyso_57 CD_Lyso_60 1 0.000000e+00 1.386458e-05 ; 0.393694 -1.386458e-05 0.000000e+00 6.080805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 466 + CB_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.934403e-05 ; 0.404774 -1.934403e-05 0.000000e+00 8.903792e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 467 + CB_Lyso_57 NZ_Lyso_60 1 0.000000e+00 9.002232e-06 ; 0.379777 -9.002232e-06 0.000000e+00 7.678412e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 442 468 + CB_Lyso_57 CG_Lyso_61 1 0.000000e+00 1.351265e-05 ; 0.392851 -1.351265e-05 0.000000e+00 1.815272e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 474 CG1_Lyso_57 O_Lyso_57 1 0.000000e+00 3.338078e-06 ; 0.349643 -3.338078e-06 9.692870e-01 9.278132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 446 CG1_Lyso_57 N_Lyso_58 1 0.000000e+00 2.661023e-06 ; 0.343100 -2.661023e-06 9.999727e-01 9.826727e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 447 CG1_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.833764e-05 ; 0.402975 -1.833764e-05 9.446826e-01 7.707631e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 448 CG1_Lyso_57 CB_Lyso_58 1 0.000000e+00 6.694773e-05 ; 0.448895 -6.694773e-05 3.925239e-01 3.355976e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 449 CG1_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.266461e-05 ; 0.390735 -1.266461e-05 5.408177e-03 8.323019e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 450 + CG1_Lyso_57 CG2_Lyso_58 1 0.000000e+00 9.013912e-06 ; 0.379818 -9.013912e-06 0.000000e+00 3.632834e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 451 + CG1_Lyso_57 CD_Lyso_58 1 0.000000e+00 7.924852e-06 ; 0.375765 -7.924852e-06 0.000000e+00 2.097506e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 452 CG1_Lyso_57 C_Lyso_58 1 0.000000e+00 5.805255e-06 ; 0.366144 -5.805255e-06 5.611786e-01 4.154072e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 453 CG1_Lyso_57 O_Lyso_58 1 0.000000e+00 2.439700e-06 ; 0.340626 -2.439700e-06 5.593115e-01 3.043585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 454 - CG1_Lyso_57 N_Lyso_59 1 0.000000e+00 2.523408e-06 ; 0.341585 -2.523408e-06 2.984895e-03 1.017558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 455 - CG1_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.973104e-05 ; 0.405442 -1.973104e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 456 + CG1_Lyso_57 N_Lyso_59 1 0.000000e+00 2.373361e-06 ; 0.339845 -2.373361e-06 2.073100e-04 4.910563e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 455 + CG1_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.967307e-05 ; 0.405343 -1.967307e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 456 + CG1_Lyso_57 CB_Lyso_59 1 0.000000e+00 2.203868e-05 ; 0.409197 -2.203868e-05 0.000000e+00 6.824263e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 457 + CG1_Lyso_57 OG1_Lyso_59 1 0.000000e+00 5.183809e-06 ; 0.362705 -5.183809e-06 0.000000e+00 2.697578e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 443 458 + CG1_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.328628e-05 ; 0.392299 -1.328628e-05 0.000000e+00 5.488166e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 459 + CG1_Lyso_57 C_Lyso_59 1 0.000000e+00 2.441432e-06 ; 0.340646 -2.441432e-06 0.000000e+00 1.233796e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 460 + CG1_Lyso_57 O_Lyso_59 1 0.000000e+00 3.888421e-06 ; 0.354118 -3.888421e-06 0.000000e+00 1.860758e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 461 + CG1_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.046978e-05 ; 0.384587 -1.046978e-05 0.000000e+00 5.823580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 463 + CG1_Lyso_57 CB_Lyso_60 1 0.000000e+00 1.321001e-05 ; 0.392111 -1.321001e-05 0.000000e+00 3.762875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 464 + CG1_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.259383e-06 ; 0.368449 -6.259383e-06 0.000000e+00 8.540997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 465 + CG1_Lyso_57 CD_Lyso_60 1 0.000000e+00 7.267267e-06 ; 0.373062 -7.267267e-06 0.000000e+00 8.146325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 466 + CG1_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.200924e-05 ; 0.389009 -1.200924e-05 0.000000e+00 6.851650e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 467 + CG1_Lyso_57 NZ_Lyso_60 1 0.000000e+00 4.403771e-06 ; 0.357810 -4.403771e-06 0.000000e+00 5.986817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 443 468 + CG1_Lyso_57 CG_Lyso_61 1 0.000000e+00 4.859652e-06 ; 0.360759 -4.859652e-06 0.000000e+00 1.733455e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 474 CG2_Lyso_57 O_Lyso_57 1 0.000000e+00 3.338078e-06 ; 0.349643 -3.338078e-06 9.692870e-01 9.278132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 446 CG2_Lyso_57 N_Lyso_58 1 0.000000e+00 2.661023e-06 ; 0.343100 -2.661023e-06 9.999727e-01 9.826727e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 447 CG2_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.833764e-05 ; 0.402975 -1.833764e-05 9.446826e-01 7.707631e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 448 CG2_Lyso_57 CB_Lyso_58 1 0.000000e+00 6.694773e-05 ; 0.448895 -6.694773e-05 3.925239e-01 3.355976e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 449 CG2_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.266461e-05 ; 0.390735 -1.266461e-05 5.408177e-03 8.323019e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 450 + CG2_Lyso_57 CG2_Lyso_58 1 0.000000e+00 9.013912e-06 ; 0.379818 -9.013912e-06 0.000000e+00 3.632834e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 451 + CG2_Lyso_57 CD_Lyso_58 1 0.000000e+00 7.924852e-06 ; 0.375765 -7.924852e-06 0.000000e+00 2.097506e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 452 CG2_Lyso_57 C_Lyso_58 1 0.000000e+00 5.805255e-06 ; 0.366144 -5.805255e-06 5.611786e-01 4.154072e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 453 CG2_Lyso_57 O_Lyso_58 1 0.000000e+00 2.439700e-06 ; 0.340626 -2.439700e-06 5.593115e-01 3.043585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 454 - CG2_Lyso_57 N_Lyso_59 1 0.000000e+00 2.523408e-06 ; 0.341585 -2.523408e-06 2.984895e-03 1.017558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 455 - CG2_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.973104e-05 ; 0.405442 -1.973104e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 456 + CG2_Lyso_57 N_Lyso_59 1 0.000000e+00 2.373361e-06 ; 0.339845 -2.373361e-06 2.073100e-04 4.910563e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 455 + CG2_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.967307e-05 ; 0.405343 -1.967307e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 456 + CG2_Lyso_57 CB_Lyso_59 1 0.000000e+00 2.203868e-05 ; 0.409197 -2.203868e-05 0.000000e+00 6.824263e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 457 + CG2_Lyso_57 OG1_Lyso_59 1 0.000000e+00 5.183809e-06 ; 0.362705 -5.183809e-06 0.000000e+00 2.697578e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 444 458 + CG2_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.328628e-05 ; 0.392299 -1.328628e-05 0.000000e+00 5.488166e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 459 + CG2_Lyso_57 C_Lyso_59 1 0.000000e+00 2.441432e-06 ; 0.340646 -2.441432e-06 0.000000e+00 1.233796e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 460 + CG2_Lyso_57 O_Lyso_59 1 0.000000e+00 3.888421e-06 ; 0.354118 -3.888421e-06 0.000000e+00 1.860758e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 461 + CG2_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.046978e-05 ; 0.384587 -1.046978e-05 0.000000e+00 5.823580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 463 + CG2_Lyso_57 CB_Lyso_60 1 0.000000e+00 1.321001e-05 ; 0.392111 -1.321001e-05 0.000000e+00 3.762875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 464 + CG2_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.259383e-06 ; 0.368449 -6.259383e-06 0.000000e+00 8.540997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 465 + CG2_Lyso_57 CD_Lyso_60 1 0.000000e+00 7.267267e-06 ; 0.373062 -7.267267e-06 0.000000e+00 8.146325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 466 + CG2_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.200924e-05 ; 0.389009 -1.200924e-05 0.000000e+00 6.851650e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 467 + CG2_Lyso_57 NZ_Lyso_60 1 0.000000e+00 4.403771e-06 ; 0.357810 -4.403771e-06 0.000000e+00 5.986817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 444 468 + CG2_Lyso_57 CG_Lyso_61 1 0.000000e+00 4.859652e-06 ; 0.360759 -4.859652e-06 0.000000e+00 1.733455e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 474 C_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.929275e-05 ; 0.404684 -1.929275e-05 1.000000e+00 9.994503e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 450 C_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.076201e-06 ; 0.318169 -1.076201e-06 1.000000e+00 9.757254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 451 C_Lyso_57 CD_Lyso_58 1 0.000000e+00 6.646582e-05 ; 0.448625 -6.646582e-05 1.445906e-02 3.419759e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 452 C_Lyso_57 O_Lyso_58 1 0.000000e+00 2.257558e-06 ; 0.338431 -2.257558e-06 9.999989e-01 9.543342e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 445 454 C_Lyso_57 N_Lyso_59 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.957413e-01 9.865648e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 445 455 C_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.799480e-04 ; 0.487449 -1.799480e-04 6.668537e-02 9.026953e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 456 - C_Lyso_57 OE1_Lyso_62 1 0.000000e+00 1.035471e-06 ; 0.317148 -1.035471e-06 4.025250e-05 4.831250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 445 484 - C_Lyso_57 OE2_Lyso_62 1 0.000000e+00 1.035471e-06 ; 0.317148 -1.035471e-06 4.025250e-05 4.831250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 445 485 + C_Lyso_57 CB_Lyso_59 1 0.000000e+00 1.218459e-05 ; 0.389479 -1.218459e-05 0.000000e+00 3.491355e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 457 + C_Lyso_57 OG1_Lyso_59 1 0.000000e+00 8.167509e-07 ; 0.310938 -8.167509e-07 0.000000e+00 5.409412e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 445 458 + C_Lyso_57 CG2_Lyso_59 1 0.000000e+00 4.178534e-06 ; 0.356248 -4.178534e-06 0.000000e+00 1.715112e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 459 + C_Lyso_57 C_Lyso_59 1 0.000000e+00 1.272357e-06 ; 0.322639 -1.272357e-06 0.000000e+00 2.245549e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 445 460 + C_Lyso_57 O_Lyso_59 1 0.000000e+00 4.453062e-07 ; 0.295612 -4.453062e-07 0.000000e+00 2.204106e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 445 461 + C_Lyso_57 N_Lyso_60 1 0.000000e+00 1.595154e-06 ; 0.328776 -1.595154e-06 0.000000e+00 2.101592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 445 462 + C_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.422675e-05 ; 0.394541 -1.422675e-05 0.000000e+00 2.596565e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 463 + C_Lyso_57 CB_Lyso_60 1 0.000000e+00 6.608434e-06 ; 0.370119 -6.608434e-06 0.000000e+00 1.913182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 464 + C_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.655688e-06 ; 0.370339 -6.655688e-06 0.000000e+00 2.008880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 465 O_Lyso_57 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 446 O_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.870111e-06 ; 0.366483 -5.870111e-06 9.999810e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 449 O_Lyso_57 CG1_Lyso_58 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.896197e-01 5.062858e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 450 O_Lyso_57 CG2_Lyso_58 1 2.462357e-04 2.062752e-07 ; 0.307031 7.348436e-02 9.996722e-01 2.430809e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 451 + O_Lyso_57 CD_Lyso_58 1 0.000000e+00 3.147979e-06 ; 0.347939 -3.147979e-06 0.000000e+00 1.314870e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 452 O_Lyso_57 C_Lyso_58 1 0.000000e+00 7.788480e-06 ; 0.375222 -7.788480e-06 9.999673e-01 9.949211e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 446 453 O_Lyso_57 O_Lyso_58 1 0.000000e+00 2.174939e-05 ; 0.408746 -2.174939e-05 9.998114e-01 9.537872e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 454 O_Lyso_57 N_Lyso_59 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.368676e-02 8.187258e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 446 455 - O_Lyso_57 CA_Lyso_59 1 0.000000e+00 5.737460e-06 ; 0.365786 -5.737460e-06 5.169625e-04 6.567234e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 456 - O_Lyso_57 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 461 - O_Lyso_57 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 470 + O_Lyso_57 CA_Lyso_59 1 0.000000e+00 5.086713e-06 ; 0.362134 -5.086713e-06 5.169625e-04 6.567234e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 456 + O_Lyso_57 CB_Lyso_59 1 0.000000e+00 4.636694e-06 ; 0.359350 -4.636694e-06 0.000000e+00 3.840908e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 457 + O_Lyso_57 OG1_Lyso_59 1 0.000000e+00 6.400228e-07 ; 0.304684 -6.400228e-07 0.000000e+00 1.112068e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 446 458 + O_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.923393e-06 ; 0.345799 -2.923393e-06 0.000000e+00 2.475800e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 459 + O_Lyso_57 C_Lyso_59 1 0.000000e+00 3.914220e-07 ; 0.292451 -3.914220e-07 0.000000e+00 1.332688e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 446 460 + O_Lyso_57 O_Lyso_59 1 0.000000e+00 6.543196e-06 ; 0.369813 -6.543196e-06 0.000000e+00 5.079194e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 461 + O_Lyso_57 N_Lyso_60 1 0.000000e+00 5.215260e-07 ; 0.299530 -5.215260e-07 0.000000e+00 2.540047e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 446 462 + O_Lyso_57 CA_Lyso_60 1 0.000000e+00 4.818258e-06 ; 0.360502 -4.818258e-06 0.000000e+00 4.105710e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 463 + O_Lyso_57 CB_Lyso_60 1 0.000000e+00 2.269185e-06 ; 0.338576 -2.269185e-06 0.000000e+00 3.281075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 464 + O_Lyso_57 CG_Lyso_60 1 0.000000e+00 2.306303e-06 ; 0.339034 -2.306303e-06 0.000000e+00 3.701172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 465 + O_Lyso_57 CD_Lyso_60 1 0.000000e+00 2.211663e-06 ; 0.337852 -2.211663e-06 0.000000e+00 2.722267e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 466 + O_Lyso_57 CE_Lyso_60 1 0.000000e+00 2.267238e-06 ; 0.338552 -2.267238e-06 0.000000e+00 3.260405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 467 + O_Lyso_57 NZ_Lyso_60 1 0.000000e+00 8.808934e-07 ; 0.312903 -8.808934e-07 0.000000e+00 2.215192e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 446 468 + O_Lyso_57 O_Lyso_60 1 0.000000e+00 3.294738e-06 ; 0.349262 -3.294738e-06 0.000000e+00 2.740195e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 470 O_Lyso_57 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 475 O_Lyso_57 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 476 O_Lyso_57 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 478 @@ -32032,6 +35584,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_57 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 1284 N_Lyso_58 CD_Lyso_58 1 0.000000e+00 2.583377e-05 ; 0.414651 -2.583377e-05 9.999338e-01 9.453044e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 447 452 N_Lyso_58 CA_Lyso_59 1 0.000000e+00 1.898784e-05 ; 0.404147 -1.898784e-05 1.000000e+00 9.999655e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 447 456 + N_Lyso_58 CB_Lyso_59 1 0.000000e+00 6.558063e-06 ; 0.369883 -6.558063e-06 0.000000e+00 2.269695e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 447 457 + N_Lyso_58 OG1_Lyso_59 1 0.000000e+00 3.094627e-07 ; 0.286781 -3.094627e-07 0.000000e+00 1.801917e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 447 458 + N_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.803570e-06 ; 0.332158 -1.803570e-06 0.000000e+00 5.846533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 447 459 + N_Lyso_58 C_Lyso_59 1 0.000000e+00 6.971229e-07 ; 0.306862 -6.971229e-07 0.000000e+00 2.109006e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 447 460 + N_Lyso_58 O_Lyso_59 1 0.000000e+00 1.705950e-07 ; 0.272896 -1.705950e-07 0.000000e+00 9.449867e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 447 461 CA_Lyso_58 CB_Lyso_59 1 0.000000e+00 7.660806e-05 ; 0.453966 -7.660806e-05 9.999859e-01 9.999934e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 457 CA_Lyso_58 OG1_Lyso_59 1 0.000000e+00 2.287662e-05 ; 0.410471 -2.287662e-05 5.022928e-01 7.585118e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 448 458 CA_Lyso_58 CG2_Lyso_59 1 0.000000e+00 2.279117e-05 ; 0.410343 -2.279117e-05 9.999960e-01 7.109422e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 448 459 @@ -32039,6 +35596,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_58 O_Lyso_59 1 0.000000e+00 2.814654e-06 ; 0.344709 -2.814654e-06 9.999886e-01 7.939916e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 448 461 CA_Lyso_58 N_Lyso_60 1 0.000000e+00 6.664642e-06 ; 0.370380 -6.664642e-06 4.619587e-03 4.574202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 448 462 CA_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.174277e-03 ; 0.569920 -1.174277e-03 9.585567e-03 4.549976e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 463 + CA_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.389662e-05 ; 0.411966 -2.389662e-05 0.000000e+00 1.217845e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 464 + CA_Lyso_58 CG_Lyso_60 1 0.000000e+00 2.469226e-05 ; 0.413092 -2.469226e-05 0.000000e+00 1.229184e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 465 + CA_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.731628e-05 ; 0.401056 -1.731628e-05 0.000000e+00 3.045338e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 466 + CA_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.821691e-05 ; 0.402754 -1.821691e-05 0.000000e+00 3.197679e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 467 + CA_Lyso_58 NZ_Lyso_60 1 0.000000e+00 7.479112e-06 ; 0.373956 -7.479112e-06 0.000000e+00 2.175684e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 448 468 + CA_Lyso_58 C_Lyso_60 1 0.000000e+00 5.658895e-06 ; 0.365366 -5.658895e-06 0.000000e+00 1.678250e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 448 469 + CA_Lyso_58 O_Lyso_60 1 0.000000e+00 2.140880e-06 ; 0.336938 -2.140880e-06 0.000000e+00 2.262798e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 448 470 + CA_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.902629e-05 ; 0.404215 -1.902629e-05 0.000000e+00 6.139447e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 472 + CA_Lyso_58 CB_Lyso_61 1 0.000000e+00 3.749549e-05 ; 0.427725 -3.749549e-05 0.000000e+00 4.635437e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 473 + CA_Lyso_58 CG_Lyso_61 1 0.000000e+00 1.338669e-05 ; 0.392545 -1.338669e-05 0.000000e+00 1.704197e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 448 474 CA_Lyso_58 CA_Lyso_62 1 3.270418e-02 7.884247e-04 ; 0.537477 3.391456e-01 9.836943e-01 6.436000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 480 CA_Lyso_58 CB_Lyso_62 1 7.896943e-03 4.585439e-05 ; 0.423956 3.399986e-01 9.999737e-01 1.094100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 481 CA_Lyso_58 CG_Lyso_62 1 1.531519e-02 1.724686e-04 ; 0.473440 3.399969e-01 9.999405e-01 1.959100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 482 @@ -32054,8 +35621,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_58 CG2_Lyso_59 1 5.277896e-03 9.349743e-05 ; 0.510571 7.448384e-02 7.798068e-01 1.860063e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 449 459 CB_Lyso_58 C_Lyso_59 1 0.000000e+00 5.291029e-06 ; 0.363325 -5.291029e-06 9.999746e-01 9.070028e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 460 CB_Lyso_58 O_Lyso_59 1 0.000000e+00 1.263846e-06 ; 0.322459 -1.263846e-06 1.000000e+00 5.348789e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 449 461 - CB_Lyso_58 N_Lyso_60 1 0.000000e+00 1.006461e-05 ; 0.383324 -1.006461e-05 1.066350e-04 1.616961e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 462 + CB_Lyso_58 N_Lyso_60 1 0.000000e+00 7.050122e-06 ; 0.372120 -7.050122e-06 1.066350e-04 1.616961e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 462 CB_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.872377e-04 ; 0.545036 -6.872377e-04 4.232357e-02 2.861793e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 463 + CB_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.759337e-05 ; 0.416934 -2.759337e-05 0.000000e+00 1.425598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 464 + CB_Lyso_58 CG_Lyso_60 1 0.000000e+00 2.831631e-05 ; 0.417833 -2.831631e-05 0.000000e+00 1.354264e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 465 + CB_Lyso_58 CD_Lyso_60 1 0.000000e+00 2.376764e-05 ; 0.411780 -2.376764e-05 0.000000e+00 7.014458e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 466 + CB_Lyso_58 CE_Lyso_60 1 0.000000e+00 2.788452e-05 ; 0.417299 -2.788452e-05 0.000000e+00 7.342664e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 467 + CB_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.239857e-05 ; 0.390045 -1.239857e-05 0.000000e+00 3.903331e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 449 468 + CB_Lyso_58 C_Lyso_60 1 0.000000e+00 7.886166e-06 ; 0.375611 -7.886166e-06 0.000000e+00 3.685665e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 469 + CB_Lyso_58 O_Lyso_60 1 0.000000e+00 4.186729e-06 ; 0.356306 -4.186729e-06 0.000000e+00 4.634062e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 449 470 + CB_Lyso_58 N_Lyso_61 1 0.000000e+00 8.798538e-06 ; 0.379054 -8.798538e-06 0.000000e+00 4.145520e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 471 + CB_Lyso_58 CA_Lyso_61 1 0.000000e+00 3.428529e-05 ; 0.424547 -3.428529e-05 0.000000e+00 2.011589e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 472 + CB_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.751885e-05 ; 0.401444 -1.751885e-05 0.000000e+00 9.314610e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 473 + CB_Lyso_58 CG_Lyso_61 1 0.000000e+00 5.120733e-06 ; 0.362336 -5.120733e-06 0.000000e+00 6.757872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 474 + CB_Lyso_58 OD1_Lyso_61 1 0.000000e+00 3.955625e-06 ; 0.354624 -3.955625e-06 0.000000e+00 4.572142e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 449 475 + CB_Lyso_58 OD2_Lyso_61 1 0.000000e+00 3.955625e-06 ; 0.354624 -3.955625e-06 0.000000e+00 4.572142e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 449 476 CB_Lyso_58 CA_Lyso_62 1 1.288990e-02 1.221689e-04 ; 0.460029 3.400000e-01 1.000000e+00 6.305000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 480 CB_Lyso_58 CB_Lyso_62 1 2.660657e-03 5.205224e-06 ; 0.353651 3.399997e-01 9.999933e-01 9.959925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 481 CB_Lyso_58 CG_Lyso_62 1 7.650014e-03 4.824340e-05 ; 0.429829 3.032680e-01 9.999738e-01 2.921370e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 482 @@ -32074,10 +35654,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_58 N_Lyso_59 1 0.000000e+00 5.997897e-06 ; 0.367141 -5.997897e-06 1.000000e+00 9.862200e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 455 CG1_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.264383e-05 ; 0.410121 -2.264383e-05 9.999835e-01 6.583894e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 456 CG1_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.227426e-04 ; 0.472153 -1.227426e-04 4.420301e-01 1.844664e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 457 + CG1_Lyso_58 OG1_Lyso_59 1 0.000000e+00 2.323042e-06 ; 0.339238 -2.323042e-06 0.000000e+00 3.483257e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 450 458 + CG1_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.088978e-05 ; 0.385850 -1.088978e-05 0.000000e+00 4.183494e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 459 CG1_Lyso_58 C_Lyso_59 1 1.612297e-03 8.229568e-06 ; 0.414943 7.896837e-02 9.951484e-01 2.177466e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 460 CG1_Lyso_58 O_Lyso_59 1 6.078804e-04 9.745924e-07 ; 0.342111 9.478799e-02 9.996146e-01 1.613214e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 450 461 - CG1_Lyso_58 N_Lyso_60 1 0.000000e+00 4.770050e-06 ; 0.360200 -4.770050e-06 1.075350e-04 4.409019e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 462 + CG1_Lyso_58 N_Lyso_60 1 0.000000e+00 3.311867e-06 ; 0.349413 -3.311867e-06 1.075350e-04 4.409019e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 462 CG1_Lyso_58 CA_Lyso_60 1 0.000000e+00 2.169388e-04 ; 0.495102 -2.169388e-04 6.002064e-02 1.034982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 463 + CG1_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.486153e-05 ; 0.395979 -1.486153e-05 0.000000e+00 5.712607e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 464 + CG1_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.461408e-05 ; 0.395425 -1.461408e-05 0.000000e+00 5.486928e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 465 + CG1_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.202381e-05 ; 0.389048 -1.202381e-05 0.000000e+00 3.719665e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 466 + CG1_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.276534e-05 ; 0.390993 -1.276534e-05 0.000000e+00 3.729939e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 467 + CG1_Lyso_58 NZ_Lyso_60 1 0.000000e+00 6.851299e-06 ; 0.371234 -6.851299e-06 0.000000e+00 2.176236e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 450 468 + CG1_Lyso_58 C_Lyso_60 1 0.000000e+00 3.882542e-06 ; 0.354073 -3.882542e-06 0.000000e+00 1.568552e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 469 + CG1_Lyso_58 O_Lyso_60 1 0.000000e+00 3.822874e-06 ; 0.353616 -3.822874e-06 0.000000e+00 2.034192e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 450 470 + CG1_Lyso_58 N_Lyso_61 1 0.000000e+00 3.991986e-06 ; 0.354894 -3.991986e-06 0.000000e+00 2.528152e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 471 + CG1_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.677367e-05 ; 0.399993 -1.677367e-05 0.000000e+00 1.122844e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 472 + CG1_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.858116e-05 ; 0.403419 -1.858116e-05 0.000000e+00 5.456697e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 473 + CG1_Lyso_58 CG_Lyso_61 1 0.000000e+00 7.429191e-06 ; 0.373748 -7.429191e-06 0.000000e+00 4.466237e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 474 + CG1_Lyso_58 OD1_Lyso_61 1 0.000000e+00 1.845289e-06 ; 0.332791 -1.845289e-06 0.000000e+00 3.393585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 450 475 + CG1_Lyso_58 OD2_Lyso_61 1 0.000000e+00 1.845289e-06 ; 0.332791 -1.845289e-06 0.000000e+00 3.393585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 450 476 CG1_Lyso_58 CA_Lyso_62 1 1.804148e-02 2.398418e-04 ; 0.486716 3.392811e-01 9.862612e-01 7.379450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 480 CG1_Lyso_58 CB_Lyso_62 1 6.563282e-03 3.167404e-05 ; 0.411084 3.399998e-01 9.999966e-01 9.182225e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 481 CG1_Lyso_58 CG_Lyso_62 1 1.538052e-02 2.320731e-04 ; 0.497098 2.548340e-01 3.050803e-01 2.263465e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 482 @@ -32088,15 +35683,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_58 N_Lyso_63 1 4.692862e-03 1.623583e-05 ; 0.388901 3.391104e-01 9.830278e-01 5.343000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 488 CG1_Lyso_58 CA_Lyso_63 1 7.300713e-03 3.919152e-05 ; 0.418444 3.399997e-01 9.999935e-01 3.547300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 489 CG1_Lyso_58 CB_Lyso_63 1 4.938801e-03 1.793610e-05 ; 0.392059 3.399813e-01 9.996408e-01 7.715750e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 490 - CG1_Lyso_58 C_Lyso_63 1 0.000000e+00 1.073916e-05 ; 0.385402 -1.073916e-05 1.522250e-05 9.675000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 491 CG1_Lyso_58 CG_Lyso_66 1 1.650894e-02 3.727575e-04 ; 0.531640 1.827899e-01 4.855116e-02 8.842250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 514 CG1_Lyso_58 CD1_Lyso_66 1 1.140610e-02 1.142862e-04 ; 0.464311 2.845908e-01 3.443080e-01 8.572500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 515 CG1_Lyso_58 CD2_Lyso_66 1 1.140610e-02 1.142862e-04 ; 0.464311 2.845908e-01 3.443080e-01 8.572500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 516 CG2_Lyso_58 O_Lyso_58 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.842521e-01 9.329392e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 454 CG2_Lyso_58 N_Lyso_59 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.999963e-01 9.896114e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 455 CG2_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.972224e-04 ; 0.508265 -2.972224e-04 9.150070e-01 8.381655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 456 - CG2_Lyso_58 CB_Lyso_59 1 0.000000e+00 3.254582e-05 ; 0.422709 -3.254582e-05 1.332675e-04 4.260658e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 457 - CG2_Lyso_58 O_Lyso_59 1 0.000000e+00 3.702159e-06 ; 0.352672 -3.702159e-06 3.948775e-04 3.949360e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 461 + CG2_Lyso_58 CB_Lyso_59 1 0.000000e+00 2.390818e-05 ; 0.411983 -2.390818e-05 1.332675e-04 4.260658e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 457 + CG2_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.961360e-06 ; 0.334487 -1.961360e-06 0.000000e+00 5.622309e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 451 458 + CG2_Lyso_58 CG2_Lyso_59 1 0.000000e+00 8.967983e-06 ; 0.379657 -8.967983e-06 0.000000e+00 6.179734e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 459 + CG2_Lyso_58 C_Lyso_59 1 0.000000e+00 5.586530e-06 ; 0.364974 -5.586530e-06 0.000000e+00 5.159937e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 460 + CG2_Lyso_58 O_Lyso_59 1 0.000000e+00 3.404593e-06 ; 0.350218 -3.404593e-06 3.948775e-04 3.949360e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 461 + CG2_Lyso_58 N_Lyso_60 1 0.000000e+00 3.915308e-06 ; 0.354321 -3.915308e-06 0.000000e+00 1.253776e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 462 + CG2_Lyso_58 CA_Lyso_60 1 0.000000e+00 2.695353e-05 ; 0.416119 -2.695353e-05 0.000000e+00 2.410071e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 463 + CG2_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.636486e-05 ; 0.399171 -1.636486e-05 0.000000e+00 1.355298e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 464 + CG2_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.598629e-05 ; 0.398394 -1.598629e-05 0.000000e+00 1.217199e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 465 + CG2_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.208273e-05 ; 0.389207 -1.208273e-05 0.000000e+00 8.062160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 466 + CG2_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.564133e-05 ; 0.397670 -1.564133e-05 0.000000e+00 6.992474e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 467 + CG2_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.038982e-05 ; 0.384342 -1.038982e-05 0.000000e+00 3.917482e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 451 468 + CG2_Lyso_58 C_Lyso_60 1 0.000000e+00 4.413788e-06 ; 0.357877 -4.413788e-06 0.000000e+00 4.144493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 469 + CG2_Lyso_58 O_Lyso_60 1 0.000000e+00 6.148856e-06 ; 0.367903 -6.148856e-06 0.000000e+00 4.395110e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 470 + CG2_Lyso_58 N_Lyso_61 1 0.000000e+00 1.475432e-06 ; 0.326645 -1.475432e-06 0.000000e+00 8.537812e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 471 + CG2_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.794087e-05 ; 0.402242 -1.794087e-05 0.000000e+00 2.062582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 472 + CG2_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.262747e-05 ; 0.390640 -1.262747e-05 0.000000e+00 9.825202e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 473 + CG2_Lyso_58 CG_Lyso_61 1 0.000000e+00 2.929504e-06 ; 0.345859 -2.929504e-06 0.000000e+00 9.092122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 474 + CG2_Lyso_58 OD1_Lyso_61 1 0.000000e+00 2.682153e-06 ; 0.343326 -2.682153e-06 0.000000e+00 6.454942e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 475 + CG2_Lyso_58 OD2_Lyso_61 1 0.000000e+00 2.682153e-06 ; 0.343326 -2.682153e-06 0.000000e+00 6.454942e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 476 CG2_Lyso_58 CA_Lyso_62 1 2.016344e-02 3.231038e-04 ; 0.502107 3.145772e-01 6.131155e-01 1.086205e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 480 CG2_Lyso_58 CB_Lyso_62 1 5.029070e-03 1.912347e-05 ; 0.395075 3.306348e-01 9.995728e-01 1.724680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 481 CG2_Lyso_58 CG_Lyso_62 1 9.367106e-03 7.977120e-05 ; 0.451898 2.749823e-01 8.944472e-01 4.503345e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 482 @@ -32105,7 +35717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_58 OE2_Lyso_62 1 1.261252e-03 1.228531e-06 ; 0.314845 3.237113e-01 9.961077e-01 1.963630e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 485 CG2_Lyso_58 C_Lyso_62 1 4.919194e-03 4.016799e-05 ; 0.448743 1.506079e-01 2.613699e-02 1.779400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 486 CG2_Lyso_58 CA_Lyso_63 1 1.400414e-02 2.610513e-04 ; 0.514926 1.878136e-01 5.347888e-02 8.492575e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 489 - CG2_Lyso_58 CB_Lyso_63 1 0.000000e+00 9.932747e-06 ; 0.382903 -9.932747e-06 5.207225e-04 1.227725e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 490 CG2_Lyso_58 CG_Lyso_66 1 1.118260e-02 2.046284e-04 ; 0.513339 1.527776e-01 2.725134e-02 7.354750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 514 CG2_Lyso_58 CD1_Lyso_66 1 8.354617e-03 6.840402e-05 ; 0.448944 2.551006e-01 1.952082e-01 1.406075e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 515 CG2_Lyso_58 CD2_Lyso_66 1 8.354617e-03 6.840402e-05 ; 0.448944 2.551006e-01 1.952082e-01 1.406075e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 516 @@ -32114,25 +35725,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_58 N_Lyso_59 1 0.000000e+00 3.115627e-05 ; 0.421175 -3.115627e-05 7.095184e-01 2.401658e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 455 CD_Lyso_58 CA_Lyso_59 1 5.296276e-03 7.985672e-05 ; 0.497039 8.781520e-02 8.244120e-01 1.521511e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 456 CD_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.594015e-05 ; 0.398298 -1.594015e-05 1.790870e-03 4.434859e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 457 + CD_Lyso_58 OG1_Lyso_59 1 0.000000e+00 4.263733e-06 ; 0.356847 -4.263733e-06 0.000000e+00 1.217302e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 452 458 + CD_Lyso_58 CG2_Lyso_59 1 0.000000e+00 7.593978e-06 ; 0.374432 -7.593978e-06 0.000000e+00 1.491547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 459 CD_Lyso_58 C_Lyso_59 1 2.976083e-03 2.020560e-05 ; 0.435149 1.095868e-01 2.922573e-01 3.547736e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 460 CD_Lyso_58 O_Lyso_59 1 1.340092e-03 3.038411e-06 ; 0.362453 1.477620e-01 9.442816e-01 5.498683e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 461 - CD_Lyso_58 N_Lyso_60 1 0.000000e+00 1.819234e-06 ; 0.332397 -1.819234e-06 6.039350e-04 9.108000e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 462 + CD_Lyso_58 N_Lyso_60 1 0.000000e+00 1.454679e-06 ; 0.326260 -1.454679e-06 6.039350e-04 9.108000e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 462 CD_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.512269e-04 ; 0.480436 -1.512269e-04 1.191978e-02 3.320048e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 463 - CD_Lyso_58 N_Lyso_62 1 0.000000e+00 4.614473e-06 ; 0.359206 -4.614473e-06 1.659250e-05 9.816250e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 479 + CD_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.046165e-05 ; 0.384562 -1.046165e-05 0.000000e+00 2.922998e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 464 + CD_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.022713e-05 ; 0.383836 -1.022713e-05 0.000000e+00 3.172071e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 465 + CD_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.648659e-05 ; 0.399418 -1.648659e-05 0.000000e+00 3.158889e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 466 + CD_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.899807e-05 ; 0.404165 -1.899807e-05 0.000000e+00 3.482077e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 467 + CD_Lyso_58 NZ_Lyso_60 1 0.000000e+00 6.179556e-06 ; 0.368055 -6.179556e-06 0.000000e+00 2.302786e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 452 468 + CD_Lyso_58 C_Lyso_60 1 0.000000e+00 2.312888e-06 ; 0.339114 -2.312888e-06 0.000000e+00 9.189375e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 469 + CD_Lyso_58 O_Lyso_60 1 0.000000e+00 2.230914e-06 ; 0.338096 -2.230914e-06 0.000000e+00 1.565655e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 470 + CD_Lyso_58 N_Lyso_61 1 0.000000e+00 2.763548e-06 ; 0.344183 -2.763548e-06 0.000000e+00 1.513530e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 471 + CD_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.680439e-05 ; 0.400054 -1.680439e-05 0.000000e+00 1.126550e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 472 + CD_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.206668e-05 ; 0.389164 -1.206668e-05 0.000000e+00 6.262340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 473 + CD_Lyso_58 CG_Lyso_61 1 0.000000e+00 2.768815e-06 ; 0.344237 -2.768815e-06 0.000000e+00 6.302192e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 474 + CD_Lyso_58 OD1_Lyso_61 1 0.000000e+00 1.415393e-06 ; 0.325517 -1.415393e-06 0.000000e+00 4.174082e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 475 + CD_Lyso_58 OD2_Lyso_61 1 0.000000e+00 1.415393e-06 ; 0.325517 -1.415393e-06 0.000000e+00 4.174082e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 476 CD_Lyso_58 CA_Lyso_62 1 9.706599e-03 7.651145e-05 ; 0.446111 3.078561e-01 9.959930e-01 2.663860e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 480 CD_Lyso_58 CB_Lyso_62 1 4.352913e-03 1.609521e-05 ; 0.393236 2.943088e-01 9.991334e-01 3.468112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 481 CD_Lyso_58 CG_Lyso_62 1 9.391085e-03 1.238003e-04 ; 0.486035 1.780942e-01 1.716490e-01 5.575875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 482 - CD_Lyso_58 CD_Lyso_62 1 0.000000e+00 6.484043e-06 ; 0.369534 -6.484043e-06 4.788550e-04 5.458600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 483 - CD_Lyso_58 OE1_Lyso_62 1 0.000000e+00 1.491922e-06 ; 0.326948 -1.491922e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 484 - CD_Lyso_58 OE2_Lyso_62 1 0.000000e+00 1.491922e-06 ; 0.326948 -1.491922e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 485 + CD_Lyso_58 CD_Lyso_62 1 0.000000e+00 5.688268e-06 ; 0.365523 -5.688268e-06 4.788550e-04 5.458600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 483 + CD_Lyso_58 OE1_Lyso_62 1 0.000000e+00 1.374254e-06 ; 0.324717 -1.374254e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 484 + CD_Lyso_58 OE2_Lyso_62 1 0.000000e+00 1.374254e-06 ; 0.324717 -1.374254e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 485 CD_Lyso_58 C_Lyso_62 1 3.517768e-03 9.106913e-06 ; 0.370553 3.397060e-01 9.943579e-01 3.202225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 486 CD_Lyso_58 O_Lyso_62 1 4.009720e-03 1.320653e-05 ; 0.385726 3.043542e-01 5.036271e-01 4.702900e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 487 CD_Lyso_58 N_Lyso_63 1 1.671466e-03 2.054288e-06 ; 0.327286 3.399961e-01 9.999247e-01 2.044925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 488 CD_Lyso_58 CA_Lyso_63 1 1.856130e-03 2.533256e-06 ; 0.333052 3.399991e-01 9.999830e-01 1.176972e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 489 CD_Lyso_58 CB_Lyso_63 1 1.797598e-03 2.444681e-06 ; 0.332855 3.304477e-01 9.999892e-01 1.731622e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 490 CD_Lyso_58 C_Lyso_63 1 9.360862e-03 7.698099e-05 ; 0.449274 2.845694e-01 3.441661e-01 1.513625e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 491 - CD_Lyso_58 O_Lyso_63 1 0.000000e+00 2.053873e-06 ; 0.335775 -2.053873e-06 1.317600e-04 1.210125e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 492 - CD_Lyso_58 CA_Lyso_66 1 0.000000e+00 2.731751e-05 ; 0.416585 -2.731751e-05 5.372300e-04 4.775750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 512 CD_Lyso_58 CB_Lyso_66 1 1.333304e-02 1.506767e-04 ; 0.473718 2.949526e-01 4.202815e-01 7.497750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 513 CD_Lyso_58 CG_Lyso_66 1 1.079440e-02 8.805109e-05 ; 0.448666 3.308283e-01 8.382083e-01 2.001525e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 514 CD_Lyso_58 CD1_Lyso_66 1 2.115560e-03 3.458263e-06 ; 0.343220 3.235435e-01 7.285736e-01 1.555775e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 515 @@ -32142,26 +35765,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_58 O_Lyso_59 1 0.000000e+00 9.926787e-07 ; 0.316034 -9.926787e-07 9.999675e-01 9.508952e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 453 461 C_Lyso_58 N_Lyso_60 1 0.000000e+00 2.906058e-05 ; 0.418738 -2.906058e-05 9.880991e-01 9.908917e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 462 C_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.587088e-05 ; 0.448289 -6.587088e-05 6.071879e-01 9.193848e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 463 + C_Lyso_58 CB_Lyso_60 1 0.000000e+00 5.707056e-06 ; 0.365624 -5.707056e-06 0.000000e+00 2.685802e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 464 + C_Lyso_58 CG_Lyso_60 1 0.000000e+00 5.798802e-06 ; 0.366110 -5.798802e-06 0.000000e+00 2.137817e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 465 + C_Lyso_58 CD_Lyso_60 1 0.000000e+00 3.665786e-06 ; 0.352382 -3.665786e-06 0.000000e+00 3.488581e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 466 + C_Lyso_58 CE_Lyso_60 1 0.000000e+00 3.310227e-06 ; 0.349399 -3.310227e-06 0.000000e+00 2.218585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 467 + C_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.436630e-06 ; 0.325921 -1.436630e-06 0.000000e+00 1.778095e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 453 468 + C_Lyso_58 C_Lyso_60 1 0.000000e+00 1.420390e-06 ; 0.325612 -1.420390e-06 0.000000e+00 3.282193e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 453 469 + C_Lyso_58 O_Lyso_60 1 0.000000e+00 4.679351e-07 ; 0.296835 -4.679351e-07 0.000000e+00 2.579362e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 453 470 + C_Lyso_58 N_Lyso_61 1 0.000000e+00 1.679268e-06 ; 0.330187 -1.679268e-06 0.000000e+00 3.027055e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 471 + C_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.516940e-05 ; 0.396656 -1.516940e-05 0.000000e+00 4.164982e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 472 + C_Lyso_58 CB_Lyso_61 1 0.000000e+00 7.043427e-06 ; 0.372091 -7.043427e-06 0.000000e+00 2.998410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 473 C_Lyso_58 CA_Lyso_62 1 1.469026e-02 2.206516e-04 ; 0.496721 2.445074e-01 1.592101e-01 2.630500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 480 C_Lyso_58 CB_Lyso_62 1 7.485501e-03 4.121536e-05 ; 0.420216 3.398777e-01 9.976492e-01 9.966000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 481 C_Lyso_58 CG_Lyso_62 1 1.210027e-02 1.193639e-04 ; 0.463105 3.066599e-01 5.264754e-01 5.536750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 482 C_Lyso_58 CD_Lyso_62 1 6.944140e-03 3.605765e-05 ; 0.416131 3.343332e-01 8.966902e-01 4.067750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 453 483 C_Lyso_58 OE1_Lyso_62 1 1.292698e-03 1.228772e-06 ; 0.313566 3.399873e-01 9.997557e-01 5.257000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 453 484 C_Lyso_58 OE2_Lyso_62 1 1.292698e-03 1.228772e-06 ; 0.313566 3.399873e-01 9.997557e-01 5.257000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 453 485 - C_Lyso_58 N_Lyso_63 1 0.000000e+00 3.117228e-06 ; 0.347654 -3.117228e-06 1.340000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 488 - C_Lyso_58 CA_Lyso_63 1 0.000000e+00 1.532383e-05 ; 0.396991 -1.532383e-05 4.613450e-04 3.535000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 489 - C_Lyso_58 CB_Lyso_63 1 0.000000e+00 5.493421e-06 ; 0.364463 -5.493421e-06 4.981050e-04 1.300925e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 453 490 O_Lyso_58 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 454 O_Lyso_58 CB_Lyso_59 1 0.000000e+00 7.545021e-06 ; 0.374230 -7.545021e-06 9.999758e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 457 + O_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.181401e-06 ; 0.320651 -1.181401e-06 0.000000e+00 6.734484e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 454 458 O_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.095013e-05 ; 0.386028 -1.095013e-05 9.165802e-01 3.036552e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 454 459 O_Lyso_58 C_Lyso_59 1 0.000000e+00 2.171467e-06 ; 0.337336 -2.171467e-06 1.000000e+00 9.983011e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 460 O_Lyso_58 O_Lyso_59 1 0.000000e+00 5.438334e-06 ; 0.364157 -5.438334e-06 1.000000e+00 9.700686e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 461 O_Lyso_58 N_Lyso_60 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.665010e-01 8.551739e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 454 462 O_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.227545e-05 ; 0.446197 -6.227545e-05 6.951245e-02 7.029459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 463 - O_Lyso_58 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 470 - O_Lyso_58 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 475 - O_Lyso_58 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 476 - O_Lyso_58 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 478 + O_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.560378e-06 ; 0.341999 -2.560378e-06 0.000000e+00 3.068318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 464 + O_Lyso_58 CG_Lyso_60 1 0.000000e+00 4.290173e-06 ; 0.357031 -4.290173e-06 0.000000e+00 2.779976e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 465 + O_Lyso_58 CD_Lyso_60 1 0.000000e+00 2.391277e-06 ; 0.340058 -2.391277e-06 0.000000e+00 9.407870e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 466 + O_Lyso_58 CE_Lyso_60 1 0.000000e+00 2.804609e-06 ; 0.344606 -2.804609e-06 0.000000e+00 6.608731e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 467 + O_Lyso_58 NZ_Lyso_60 1 0.000000e+00 3.287141e-06 ; 0.349195 -3.287141e-06 0.000000e+00 4.171512e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 454 468 + O_Lyso_58 C_Lyso_60 1 0.000000e+00 4.843255e-07 ; 0.297688 -4.843255e-07 0.000000e+00 2.762662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 469 + O_Lyso_58 O_Lyso_60 1 0.000000e+00 7.893822e-06 ; 0.375642 -7.893822e-06 0.000000e+00 9.771292e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 470 + O_Lyso_58 N_Lyso_61 1 0.000000e+00 2.702095e-07 ; 0.283558 -2.702095e-07 0.000000e+00 7.712872e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 454 471 + O_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.857569e-06 ; 0.332975 -1.857569e-06 0.000000e+00 1.011648e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 472 + O_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.489235e-06 ; 0.326899 -1.489235e-06 0.000000e+00 6.091945e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 473 + O_Lyso_58 CG_Lyso_61 1 0.000000e+00 9.788336e-07 ; 0.315664 -9.788336e-07 0.000000e+00 4.792092e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 474 + O_Lyso_58 OD1_Lyso_61 1 0.000000e+00 5.216931e-06 ; 0.362898 -5.216931e-06 0.000000e+00 1.562931e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 475 + O_Lyso_58 OD2_Lyso_61 1 0.000000e+00 5.216931e-06 ; 0.362898 -5.216931e-06 0.000000e+00 1.562931e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 476 + O_Lyso_58 O_Lyso_61 1 0.000000e+00 3.566722e-06 ; 0.351579 -3.566722e-06 0.000000e+00 4.958887e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 478 O_Lyso_58 OE1_Lyso_62 1 7.042476e-03 3.841345e-05 ; 0.419559 3.227806e-01 7.179561e-01 7.977950e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 484 O_Lyso_58 OE2_Lyso_62 1 7.042476e-03 3.841345e-05 ; 0.419559 3.227806e-01 7.179561e-01 7.977950e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 485 O_Lyso_58 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 487 @@ -32297,8 +35938,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_58 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 1283 O_Lyso_58 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 1284 N_Lyso_59 CA_Lyso_60 1 0.000000e+00 1.882345e-05 ; 0.403854 -1.882345e-05 9.999859e-01 9.998725e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 463 - N_Lyso_59 OD1_Lyso_61 1 0.000000e+00 4.977056e-07 ; 0.298365 -4.977056e-07 2.290750e-04 2.500175e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 475 - N_Lyso_59 OD2_Lyso_61 1 0.000000e+00 4.977056e-07 ; 0.298365 -4.977056e-07 2.290750e-04 2.500175e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 476 + N_Lyso_59 CB_Lyso_60 1 0.000000e+00 2.921021e-06 ; 0.345776 -2.921021e-06 0.000000e+00 1.670536e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 464 + N_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.576796e-06 ; 0.342182 -2.576796e-06 0.000000e+00 7.803589e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 465 + N_Lyso_59 CD_Lyso_60 1 0.000000e+00 3.968793e-06 ; 0.354722 -3.968793e-06 0.000000e+00 2.425917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 466 + N_Lyso_59 C_Lyso_60 1 0.000000e+00 6.656133e-07 ; 0.305681 -6.656133e-07 0.000000e+00 1.858260e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 455 469 + N_Lyso_59 O_Lyso_60 1 0.000000e+00 1.458561e-07 ; 0.269356 -1.458561e-07 0.000000e+00 6.831967e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 455 470 N_Lyso_59 N_Lyso_62 1 2.540443e-03 9.899789e-06 ; 0.396691 1.629795e-01 3.316230e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 455 479 N_Lyso_59 CA_Lyso_62 1 9.084277e-03 6.072165e-05 ; 0.434019 3.397638e-01 9.954658e-01 2.498000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 480 N_Lyso_59 CB_Lyso_62 1 2.089068e-03 3.208974e-06 ; 0.339679 3.400000e-01 1.000000e+00 6.127750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 481 @@ -32306,13 +35950,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_59 CD_Lyso_62 1 2.000043e-03 2.941320e-06 ; 0.337223 3.399980e-01 9.999607e-01 2.499500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 455 483 N_Lyso_59 OE1_Lyso_62 1 3.147784e-04 7.285701e-08 ; 0.247787 3.399997e-01 9.999950e-01 7.807250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 484 N_Lyso_59 OE2_Lyso_62 1 3.147784e-04 7.285701e-08 ; 0.247787 3.399997e-01 9.999950e-01 7.807250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 485 - N_Lyso_59 N_Lyso_63 1 0.000000e+00 1.257594e-06 ; 0.322326 -1.257594e-06 8.272000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 455 488 - N_Lyso_59 CA_Lyso_63 1 0.000000e+00 1.281200e-05 ; 0.391112 -1.281200e-05 1.564000e-05 2.484750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 489 - N_Lyso_59 CB_Lyso_63 1 0.000000e+00 4.522199e-06 ; 0.358602 -4.522199e-06 2.067750e-05 7.423250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 455 490 CA_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.845625e-05 ; 0.436964 -4.845625e-05 9.999870e-01 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 464 CA_Lyso_59 CG_Lyso_60 1 0.000000e+00 9.730614e-05 ; 0.463104 -9.730614e-05 3.973462e-01 8.478941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 465 CA_Lyso_59 CD_Lyso_60 1 0.000000e+00 2.232710e-05 ; 0.409640 -2.232710e-05 5.497462e-03 2.671171e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 466 CA_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.888330e-05 ; 0.403961 -1.888330e-05 2.197700e-03 6.360441e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 467 + CA_Lyso_59 NZ_Lyso_60 1 0.000000e+00 7.518657e-06 ; 0.374121 -7.518657e-06 0.000000e+00 2.783098e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 456 468 CA_Lyso_59 C_Lyso_60 1 0.000000e+00 7.868450e-06 ; 0.375541 -7.868450e-06 1.000000e+00 9.999978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 456 469 CA_Lyso_59 O_Lyso_60 1 0.000000e+00 4.760005e-05 ; 0.436315 -4.760005e-05 1.045385e-01 6.810594e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 456 470 CA_Lyso_59 N_Lyso_61 1 0.000000e+00 2.712268e-06 ; 0.343646 -2.712268e-06 9.999943e-01 4.333245e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 456 471 @@ -32322,6 +35964,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.336872e-06 ; 0.339406 -2.336872e-06 5.017337e-02 2.366716e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 456 475 CA_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.336872e-06 ; 0.339406 -2.336872e-06 5.017337e-02 2.366716e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 456 476 CA_Lyso_59 C_Lyso_61 1 1.002920e-02 1.214675e-04 ; 0.479217 2.070201e-01 9.012338e-01 1.677940e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 456 477 + CA_Lyso_59 O_Lyso_61 1 0.000000e+00 2.394199e-06 ; 0.340092 -2.394199e-06 0.000000e+00 3.105248e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 456 478 CA_Lyso_59 N_Lyso_62 1 5.023304e-03 1.994766e-05 ; 0.397940 3.162475e-01 9.999811e-01 2.275727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 456 479 CA_Lyso_59 CA_Lyso_62 1 8.154462e-03 6.520507e-05 ; 0.447179 2.549466e-01 1.000000e+00 7.403175e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 456 480 CA_Lyso_59 CB_Lyso_62 1 3.544960e-03 1.187950e-05 ; 0.386840 2.644627e-01 1.000000e+00 6.164430e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 481 @@ -32338,9 +35981,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 CG_Lyso_60 1 0.000000e+00 5.763548e-05 ; 0.443327 -5.763548e-05 2.639365e-01 2.902775e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 465 CB_Lyso_59 CD_Lyso_60 1 0.000000e+00 1.637204e-05 ; 0.399186 -1.637204e-05 2.869375e-03 3.579357e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 466 CB_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.434600e-05 ; 0.394816 -1.434600e-05 2.131995e-03 1.775633e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 467 - CB_Lyso_59 NZ_Lyso_60 1 0.000000e+00 2.004219e-05 ; 0.405971 -2.004219e-05 3.920000e-06 9.846472e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 457 468 + CB_Lyso_59 NZ_Lyso_60 1 0.000000e+00 8.263740e-06 ; 0.377078 -8.263740e-06 3.920000e-06 9.846472e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 457 468 CB_Lyso_59 C_Lyso_60 1 0.000000e+00 5.034650e-06 ; 0.361824 -5.034650e-06 1.000000e+00 8.068675e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 469 - CB_Lyso_59 O_Lyso_60 1 0.000000e+00 5.076704e-06 ; 0.362075 -5.076704e-06 5.436800e-04 3.816164e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 470 + CB_Lyso_59 O_Lyso_60 1 0.000000e+00 4.457948e-06 ; 0.358174 -4.457948e-06 5.436800e-04 3.816164e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 470 CB_Lyso_59 N_Lyso_61 1 8.280502e-04 1.939024e-06 ; 0.364408 8.840365e-02 1.000000e+00 1.824791e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 457 471 CB_Lyso_59 CA_Lyso_61 1 0.000000e+00 9.618362e-06 ; 0.381878 -9.618362e-06 1.000000e+00 2.670036e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 472 CB_Lyso_59 CB_Lyso_61 1 3.324052e-03 2.306775e-05 ; 0.436740 1.197486e-01 9.936861e-01 9.920045e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 473 @@ -32348,6 +35991,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 OD1_Lyso_61 1 0.000000e+00 7.709193e-07 ; 0.309445 -7.709193e-07 1.447794e-01 4.177138e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 475 CB_Lyso_59 OD2_Lyso_61 1 0.000000e+00 7.709193e-07 ; 0.309445 -7.709193e-07 1.447794e-01 4.177138e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 476 CB_Lyso_59 C_Lyso_61 1 5.855079e-03 5.201034e-05 ; 0.455085 1.647843e-01 9.503251e-01 3.988178e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 477 + CB_Lyso_59 O_Lyso_61 1 0.000000e+00 5.619522e-06 ; 0.365153 -5.619522e-06 0.000000e+00 5.500822e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 478 CB_Lyso_59 N_Lyso_62 1 3.340317e-03 1.010645e-05 ; 0.380308 2.760049e-01 9.995538e-01 4.934475e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 457 479 CB_Lyso_59 CA_Lyso_62 1 6.948131e-03 5.864241e-05 ; 0.451222 2.058089e-01 1.000000e+00 1.905727e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 480 CB_Lyso_59 CB_Lyso_62 1 3.490933e-03 1.359585e-05 ; 0.396653 2.240870e-01 1.000000e+00 1.340637e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 481 @@ -32356,13 +36000,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 OE1_Lyso_62 1 1.604232e-03 2.288696e-06 ; 0.335521 2.811163e-01 9.990553e-01 4.470012e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 484 CB_Lyso_59 OE2_Lyso_62 1 1.604232e-03 2.288696e-06 ; 0.335521 2.811163e-01 9.990553e-01 4.470012e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 485 CB_Lyso_59 C_Lyso_62 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.009492e-03 1.747372e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 486 - CB_Lyso_59 CA_Lyso_63 1 0.000000e+00 9.288601e-05 ; 0.461313 -9.288601e-05 2.521950e-04 3.857512e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 489 + CB_Lyso_59 O_Lyso_62 1 0.000000e+00 4.494730e-06 ; 0.358420 -4.494730e-06 0.000000e+00 2.466412e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 487 + CB_Lyso_59 CA_Lyso_63 1 0.000000e+00 7.542307e-05 ; 0.453376 -7.542307e-05 2.521950e-04 3.857512e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 489 + CB_Lyso_59 CB_Lyso_63 1 0.000000e+00 2.789280e-05 ; 0.417309 -2.789280e-05 0.000000e+00 4.528550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 457 490 + CB_Lyso_59 CG_Lyso_64 1 0.000000e+00 3.217518e-05 ; 0.422306 -3.217518e-05 0.000000e+00 1.552097e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 496 OG1_Lyso_59 O_Lyso_59 1 0.000000e+00 2.714997e-06 ; 0.343675 -2.714997e-06 9.997405e-01 7.519540e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 461 OG1_Lyso_59 N_Lyso_60 1 0.000000e+00 2.380922e-06 ; 0.339935 -2.380922e-06 9.997399e-01 6.571766e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 462 OG1_Lyso_59 CA_Lyso_60 1 0.000000e+00 5.441104e-06 ; 0.364173 -5.441104e-06 9.914673e-01 4.790165e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 463 OG1_Lyso_59 CB_Lyso_60 1 0.000000e+00 1.478516e-06 ; 0.326702 -1.478516e-06 3.236787e-03 4.515999e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 464 - OG1_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.973219e-06 ; 0.346287 -2.973219e-06 7.348175e-04 3.527847e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 465 + OG1_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.686724e-06 ; 0.343375 -2.686724e-06 7.348175e-04 3.527847e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 465 + OG1_Lyso_59 CD_Lyso_60 1 0.000000e+00 2.220176e-06 ; 0.337960 -2.220176e-06 0.000000e+00 8.854407e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 466 + OG1_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.539778e-06 ; 0.327809 -1.539778e-06 0.000000e+00 6.171695e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 467 + OG1_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.353130e-06 ; 0.324299 -1.353130e-06 0.000000e+00 4.848617e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 458 468 OG1_Lyso_59 C_Lyso_60 1 1.247894e-03 3.386491e-06 ; 0.373475 1.149597e-01 8.346117e-01 9.136288e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 469 + OG1_Lyso_59 O_Lyso_60 1 0.000000e+00 5.280809e-07 ; 0.299841 -5.280809e-07 0.000000e+00 7.429312e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 470 OG1_Lyso_59 N_Lyso_61 1 5.407888e-04 3.899513e-07 ; 0.299454 1.874930e-01 9.588517e-01 2.599427e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 471 OG1_Lyso_59 CA_Lyso_61 1 1.173152e-03 2.033964e-06 ; 0.346602 1.691629e-01 9.886806e-01 3.813876e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 472 OG1_Lyso_59 CB_Lyso_61 1 1.119856e-03 1.613836e-06 ; 0.336085 1.942697e-01 9.585740e-01 2.280967e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 473 @@ -32370,6 +36021,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_59 OD1_Lyso_61 1 6.889965e-05 1.124476e-08 ; 0.233770 1.055417e-01 1.093414e-01 1.434749e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 475 OG1_Lyso_59 OD2_Lyso_61 1 6.889965e-05 1.124476e-08 ; 0.233770 1.055417e-01 1.093414e-01 1.434749e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 476 OG1_Lyso_59 C_Lyso_61 1 1.653371e-03 2.890594e-06 ; 0.347085 2.364251e-01 9.240955e-01 9.770552e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 477 + OG1_Lyso_59 O_Lyso_61 1 0.000000e+00 1.017489e-06 ; 0.316685 -1.017489e-06 0.000000e+00 1.977664e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 478 OG1_Lyso_59 N_Lyso_62 1 4.699827e-04 1.627358e-07 ; 0.264992 3.393287e-01 9.871662e-01 1.407610e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 479 OG1_Lyso_59 CA_Lyso_62 1 1.881931e-03 3.168615e-06 ; 0.344914 2.794331e-01 9.962065e-01 4.603992e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 480 OG1_Lyso_59 CB_Lyso_62 1 8.695618e-04 6.596053e-07 ; 0.301993 2.865872e-01 9.999822e-01 4.027090e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 481 @@ -32377,16 +36029,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_59 CD_Lyso_62 1 7.498264e-04 4.632284e-07 ; 0.291836 3.034354e-01 9.999575e-01 2.911927e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 483 OG1_Lyso_59 OE1_Lyso_62 1 3.818693e-04 1.131852e-07 ; 0.258214 3.220919e-01 9.760339e-01 1.984960e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 484 OG1_Lyso_59 OE2_Lyso_62 1 3.818693e-04 1.131852e-07 ; 0.258214 3.220919e-01 9.760339e-01 1.984960e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 485 - OG1_Lyso_59 N_Lyso_63 1 0.000000e+00 1.336264e-06 ; 0.323960 -1.336264e-06 1.867500e-06 1.970175e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 488 CG2_Lyso_59 O_Lyso_59 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 4.873104e-01 9.061519e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 461 CG2_Lyso_59 N_Lyso_60 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.999702e-01 9.748959e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 462 CG2_Lyso_59 CA_Lyso_60 1 0.000000e+00 2.587815e-04 ; 0.502433 -2.587815e-04 8.097006e-01 6.763068e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 463 - CG2_Lyso_59 N_Lyso_61 1 0.000000e+00 3.287438e-06 ; 0.349198 -3.287438e-06 4.870175e-04 6.738153e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 471 + CG2_Lyso_59 CB_Lyso_60 1 0.000000e+00 9.399679e-06 ; 0.381147 -9.399679e-06 0.000000e+00 1.141078e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 464 + CG2_Lyso_59 CG_Lyso_60 1 0.000000e+00 1.534222e-05 ; 0.397031 -1.534222e-05 0.000000e+00 4.115831e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 465 + CG2_Lyso_59 CD_Lyso_60 1 0.000000e+00 7.179380e-06 ; 0.372684 -7.179380e-06 0.000000e+00 1.299067e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 466 + CG2_Lyso_59 CE_Lyso_60 1 0.000000e+00 7.129220e-06 ; 0.372466 -7.129220e-06 0.000000e+00 9.146297e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 467 + CG2_Lyso_59 NZ_Lyso_60 1 0.000000e+00 5.592790e-06 ; 0.365008 -5.592790e-06 0.000000e+00 4.800025e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 459 468 + CG2_Lyso_59 C_Lyso_60 1 0.000000e+00 4.795851e-06 ; 0.360362 -4.795851e-06 0.000000e+00 2.497740e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 469 + CG2_Lyso_59 O_Lyso_60 1 0.000000e+00 2.749896e-06 ; 0.344041 -2.749896e-06 0.000000e+00 1.612398e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 470 + CG2_Lyso_59 N_Lyso_61 1 0.000000e+00 2.832675e-06 ; 0.344892 -2.832675e-06 4.870175e-04 6.738153e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 471 CG2_Lyso_59 CA_Lyso_61 1 0.000000e+00 1.591229e-04 ; 0.482478 -1.591229e-04 1.002835e-01 1.172136e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 472 CG2_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.525108e-04 ; 0.480775 -1.525108e-04 7.974604e-02 5.161390e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 473 CG2_Lyso_59 CG_Lyso_61 1 0.000000e+00 2.688898e-05 ; 0.416036 -2.688898e-05 4.041866e-02 4.020355e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 474 CG2_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.236711e-02 2.799882e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 475 CG2_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.513207e-02 2.854326e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 476 + CG2_Lyso_59 C_Lyso_61 1 0.000000e+00 3.006420e-06 ; 0.346607 -3.006420e-06 0.000000e+00 2.063431e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 477 + CG2_Lyso_59 O_Lyso_61 1 0.000000e+00 4.165080e-06 ; 0.356152 -4.165080e-06 0.000000e+00 2.902515e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 478 CG2_Lyso_59 N_Lyso_62 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 7.330290e-03 2.723047e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 479 CG2_Lyso_59 CA_Lyso_62 1 1.393139e-02 2.680683e-04 ; 0.517657 1.810020e-01 3.354944e-01 1.030520e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 480 CG2_Lyso_59 CB_Lyso_62 1 8.496256e-03 7.388748e-05 ; 0.453479 2.442443e-01 8.916999e-01 8.111035e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 481 @@ -32394,9 +36054,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_59 CD_Lyso_62 1 2.194197e-03 4.503229e-06 ; 0.356485 2.672805e-01 9.781312e-01 5.711380e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 483 CG2_Lyso_59 OE1_Lyso_62 1 1.283802e-03 1.398653e-06 ; 0.320776 2.945955e-01 9.698533e-01 3.347957e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 484 CG2_Lyso_59 OE2_Lyso_62 1 1.283802e-03 1.398653e-06 ; 0.320776 2.945955e-01 9.698533e-01 3.347957e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 485 + CG2_Lyso_59 CA_Lyso_63 1 0.000000e+00 2.639418e-05 ; 0.415393 -2.639418e-05 0.000000e+00 2.996255e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 489 + CG2_Lyso_59 CB_Lyso_63 1 0.000000e+00 9.839114e-06 ; 0.382601 -9.839114e-06 0.000000e+00 3.712797e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 459 490 C_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.578887e-05 ; 0.434907 -4.578887e-05 9.999564e-01 9.995560e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 465 C_Lyso_59 CD_Lyso_60 1 0.000000e+00 6.998351e-05 ; 0.450557 -6.998351e-05 8.178300e-03 3.947875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 466 - C_Lyso_59 CE_Lyso_60 1 0.000000e+00 5.537496e-06 ; 0.364706 -5.537496e-06 4.681125e-04 7.132543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 467 + C_Lyso_59 CE_Lyso_60 1 0.000000e+00 4.449028e-06 ; 0.358115 -4.449028e-06 4.681125e-04 7.132543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 467 + C_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.212558e-06 ; 0.321348 -1.212558e-06 0.000000e+00 1.226293e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 460 468 C_Lyso_59 O_Lyso_60 1 0.000000e+00 4.749907e-06 ; 0.360073 -4.749907e-06 9.999982e-01 8.927431e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 460 470 C_Lyso_59 N_Lyso_61 1 0.000000e+00 6.689440e-07 ; 0.305808 -6.689440e-07 9.999776e-01 9.415088e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 460 471 C_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.215108e-06 ; 0.348551 -3.215108e-06 1.000000e+00 7.372912e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 460 472 @@ -32405,6 +36068,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_59 OD1_Lyso_61 1 0.000000e+00 3.300513e-07 ; 0.288325 -3.300513e-07 2.474316e-02 2.584452e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 460 475 C_Lyso_59 OD2_Lyso_61 1 0.000000e+00 3.300513e-07 ; 0.288325 -3.300513e-07 2.474316e-02 2.584452e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 460 476 C_Lyso_59 C_Lyso_61 1 3.185333e-03 1.378090e-05 ; 0.403664 1.840653e-01 9.956662e-01 2.883269e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 460 477 + C_Lyso_59 O_Lyso_61 1 0.000000e+00 4.993941e-07 ; 0.298449 -4.993941e-07 0.000000e+00 2.930935e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 460 478 C_Lyso_59 N_Lyso_62 1 1.775002e-03 2.625466e-06 ; 0.337547 3.000068e-01 1.000000e+00 3.110650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 460 479 C_Lyso_59 CA_Lyso_62 1 4.591664e-03 1.852602e-05 ; 0.398996 2.845104e-01 9.999858e-01 4.191300e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 460 480 C_Lyso_59 CB_Lyso_62 1 3.497724e-03 1.008450e-05 ; 0.377264 3.032889e-01 9.999800e-01 2.920210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 481 @@ -32419,13 +36083,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_59 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 461 461 O_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999450e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 464 O_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.231206e-02 6.416955e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 465 - O_Lyso_59 CD_Lyso_60 1 0.000000e+00 5.880406e-06 ; 0.366537 -5.880406e-06 2.200000e-07 1.496301e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 466 + O_Lyso_59 CD_Lyso_60 1 0.000000e+00 3.173205e-06 ; 0.348170 -3.173205e-06 2.200000e-07 1.496301e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 466 + O_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.771315e-06 ; 0.331659 -1.771315e-06 0.000000e+00 3.659300e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 467 + O_Lyso_59 NZ_Lyso_60 1 0.000000e+00 8.223370e-07 ; 0.311115 -8.223370e-07 0.000000e+00 7.985185e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 461 468 O_Lyso_59 C_Lyso_60 1 0.000000e+00 3.957285e-07 ; 0.292718 -3.957285e-07 1.000000e+00 9.792685e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 469 O_Lyso_59 O_Lyso_60 1 0.000000e+00 2.477605e-06 ; 0.341064 -2.477605e-06 1.000000e+00 8.553332e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 461 470 O_Lyso_59 N_Lyso_61 1 0.000000e+00 1.235724e-06 ; 0.321855 -1.235724e-06 9.999849e-01 5.782705e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 461 471 O_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.226878e-06 ; 0.348657 -3.226878e-06 9.999601e-01 4.233457e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 461 472 O_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.658693e-06 ; 0.329848 -1.658693e-06 3.980712e-03 1.017735e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 473 - O_Lyso_59 CG_Lyso_61 1 0.000000e+00 9.705326e-07 ; 0.315441 -9.705326e-07 2.327600e-04 9.514105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 474 + O_Lyso_59 CG_Lyso_61 1 0.000000e+00 7.401128e-07 ; 0.308396 -7.401128e-07 2.327600e-04 9.514105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 474 O_Lyso_59 OD1_Lyso_61 1 0.000000e+00 1.146628e-05 ; 0.387512 -1.146628e-05 2.563134e-02 1.967714e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 461 475 O_Lyso_59 OD2_Lyso_61 1 0.000000e+00 1.146628e-05 ; 0.387512 -1.146628e-05 2.563134e-02 1.967714e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 461 476 O_Lyso_59 C_Lyso_61 1 1.773167e-03 3.649569e-06 ; 0.356655 2.153763e-01 9.721207e-01 1.541085e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 477 @@ -32441,7 +36107,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_59 N_Lyso_63 1 3.589792e-04 9.475444e-08 ; 0.253273 3.400000e-01 1.000000e+00 2.546225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 461 488 O_Lyso_59 CA_Lyso_63 1 1.957417e-03 2.817266e-06 ; 0.336014 3.400000e-01 1.000000e+00 1.172220e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 461 489 O_Lyso_59 CB_Lyso_63 1 9.897878e-04 7.245998e-07 ; 0.300211 3.380073e-01 9.999912e-01 1.497197e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 461 490 - O_Lyso_59 C_Lyso_63 1 0.000000e+00 1.039595e-06 ; 0.317253 -1.039595e-06 2.678900e-04 9.127500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 491 O_Lyso_59 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 461 492 O_Lyso_59 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 461 498 O_Lyso_59 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 461 499 @@ -32582,6 +36247,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_60 OD1_Lyso_61 1 0.000000e+00 7.342469e-07 ; 0.308191 -7.342469e-07 2.595038e-02 1.914804e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 462 475 N_Lyso_60 OD2_Lyso_61 1 0.000000e+00 7.342469e-07 ; 0.308191 -7.342469e-07 2.595038e-02 1.914804e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 462 476 N_Lyso_60 C_Lyso_61 1 2.095101e-03 1.051281e-05 ; 0.413764 1.043833e-01 3.607289e-01 4.840084e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 462 477 + N_Lyso_60 O_Lyso_61 1 0.000000e+00 2.750352e-07 ; 0.283976 -2.750352e-07 0.000000e+00 2.410811e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 462 478 N_Lyso_60 N_Lyso_62 1 3.343440e-03 1.081770e-05 ; 0.384583 2.583402e-01 7.276056e-01 5.046082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 462 479 N_Lyso_60 CA_Lyso_62 1 1.202255e-02 1.268152e-04 ; 0.468305 2.849454e-01 6.807689e-01 2.829560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 462 480 N_Lyso_60 CB_Lyso_62 1 5.486692e-03 4.453151e-05 ; 0.448290 1.690027e-01 3.723752e-02 9.847050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 462 481 @@ -32599,8 +36265,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_60 N_Lyso_62 1 0.000000e+00 4.618442e-06 ; 0.359232 -4.618442e-06 1.000000e+00 4.441335e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 463 479 CA_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.475932e-05 ; 0.413185 -2.475932e-05 9.999918e-01 4.457334e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 463 480 CA_Lyso_60 CB_Lyso_62 1 8.289535e-03 1.676439e-04 ; 0.521967 1.024737e-01 9.035719e-01 1.257745e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 481 - CA_Lyso_60 CG_Lyso_62 1 0.000000e+00 4.045615e-05 ; 0.430443 -4.045615e-05 7.674000e-05 1.320240e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 482 + CA_Lyso_60 CG_Lyso_62 1 0.000000e+00 2.619609e-05 ; 0.415132 -2.619609e-05 7.674000e-05 1.320240e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 482 + CA_Lyso_60 CD_Lyso_62 1 0.000000e+00 5.689230e-06 ; 0.365528 -5.689230e-06 0.000000e+00 1.124946e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 463 483 + CA_Lyso_60 OE1_Lyso_62 1 0.000000e+00 3.926117e-06 ; 0.354403 -3.926117e-06 0.000000e+00 4.317002e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 463 484 + CA_Lyso_60 OE2_Lyso_62 1 0.000000e+00 3.926117e-06 ; 0.354403 -3.926117e-06 0.000000e+00 4.317002e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 463 485 CA_Lyso_60 C_Lyso_62 1 9.039773e-03 1.168977e-04 ; 0.484479 1.747629e-01 8.496078e-01 2.942592e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 463 486 + CA_Lyso_60 O_Lyso_62 1 0.000000e+00 2.501991e-06 ; 0.341343 -2.501991e-06 0.000000e+00 3.190414e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 463 487 CA_Lyso_60 N_Lyso_63 1 4.642113e-03 1.946161e-05 ; 0.401554 2.768170e-01 9.999786e-01 4.860032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 463 488 CA_Lyso_60 CA_Lyso_63 1 6.459260e-03 5.056115e-05 ; 0.445594 2.062950e-01 9.999773e-01 1.887943e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 463 489 CA_Lyso_60 CB_Lyso_63 1 2.541878e-03 7.545491e-06 ; 0.379101 2.140731e-01 9.999877e-01 1.625519e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 463 490 @@ -32619,6 +36289,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_60 OD1_Lyso_61 1 0.000000e+00 4.978563e-06 ; 0.361486 -4.978563e-06 1.171362e-01 3.318308e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 475 CB_Lyso_60 OD2_Lyso_61 1 0.000000e+00 4.978563e-06 ; 0.361486 -4.978563e-06 1.171362e-01 3.318308e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 476 CB_Lyso_60 C_Lyso_61 1 0.000000e+00 1.248664e-04 ; 0.472829 -1.248664e-04 1.061587e-02 6.909904e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 477 + CB_Lyso_60 O_Lyso_61 1 0.000000e+00 2.160898e-06 ; 0.337199 -2.160898e-06 0.000000e+00 3.512552e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 464 478 + CB_Lyso_60 N_Lyso_62 1 0.000000e+00 3.307563e-06 ; 0.349375 -3.307563e-06 0.000000e+00 1.096415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 464 479 + CB_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.746661e-05 ; 0.416774 -2.746661e-05 0.000000e+00 1.477560e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 464 480 + CB_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.252970e-05 ; 0.390387 -1.252970e-05 0.000000e+00 7.735118e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 481 + CB_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.530718e-05 ; 0.396955 -1.530718e-05 0.000000e+00 8.187310e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 482 + CB_Lyso_60 CD_Lyso_62 1 0.000000e+00 4.068541e-06 ; 0.355457 -4.068541e-06 0.000000e+00 2.117467e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 483 + CB_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.314514e-06 ; 0.323517 -1.314514e-06 0.000000e+00 9.297330e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 484 + CB_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.314514e-06 ; 0.323517 -1.314514e-06 0.000000e+00 9.297330e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 485 + CB_Lyso_60 C_Lyso_62 1 0.000000e+00 3.990701e-06 ; 0.354885 -3.990701e-06 0.000000e+00 3.120790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 486 + CB_Lyso_60 O_Lyso_62 1 0.000000e+00 3.740117e-06 ; 0.352972 -3.740117e-06 0.000000e+00 3.802759e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 464 487 + CB_Lyso_60 N_Lyso_63 1 0.000000e+00 4.395275e-06 ; 0.357752 -4.395275e-06 0.000000e+00 5.182255e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 464 488 CB_Lyso_60 CA_Lyso_63 1 8.092190e-03 1.869921e-04 ; 0.533695 8.754854e-02 1.208554e-01 2.241947e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 464 489 CB_Lyso_60 CB_Lyso_63 1 7.847540e-03 8.678391e-05 ; 0.472010 1.774058e-01 5.282608e-01 1.738893e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 464 490 CB_Lyso_60 CG_Lyso_64 1 1.073971e-02 1.481876e-04 ; 0.489745 1.945868e-01 6.487428e-02 1.534320e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 496 @@ -32632,9 +36313,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_60 CG_Lyso_61 1 0.000000e+00 8.533041e-06 ; 0.378087 -8.533041e-06 7.572530e-02 3.854681e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 474 CG_Lyso_60 OD1_Lyso_61 1 0.000000e+00 1.433274e-06 ; 0.325857 -1.433274e-06 5.989739e-02 2.026116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 475 CG_Lyso_60 OD2_Lyso_61 1 0.000000e+00 1.433274e-06 ; 0.325857 -1.433274e-06 5.989739e-02 2.026116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 476 + CG_Lyso_60 C_Lyso_61 1 0.000000e+00 6.600427e-06 ; 0.370082 -6.600427e-06 0.000000e+00 3.036719e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 477 + CG_Lyso_60 O_Lyso_61 1 0.000000e+00 3.736690e-06 ; 0.352945 -3.736690e-06 0.000000e+00 2.428948e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 465 478 + CG_Lyso_60 N_Lyso_62 1 0.000000e+00 3.288133e-06 ; 0.349204 -3.288133e-06 0.000000e+00 4.756651e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 479 + CG_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.777298e-05 ; 0.417159 -2.777298e-05 0.000000e+00 1.158405e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 480 + CG_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.404100e-05 ; 0.394109 -1.404100e-05 0.000000e+00 5.877397e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 481 + CG_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.444563e-05 ; 0.395043 -1.444563e-05 0.000000e+00 6.124433e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 482 + CG_Lyso_60 CD_Lyso_62 1 0.000000e+00 3.483945e-06 ; 0.350891 -3.483945e-06 0.000000e+00 1.829089e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 483 + CG_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.610748e-06 ; 0.329043 -1.610748e-06 0.000000e+00 9.607420e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 484 + CG_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.610748e-06 ; 0.329043 -1.610748e-06 0.000000e+00 9.607420e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 485 + CG_Lyso_60 C_Lyso_62 1 0.000000e+00 3.667124e-06 ; 0.352393 -3.667124e-06 0.000000e+00 1.524928e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 486 + CG_Lyso_60 O_Lyso_62 1 0.000000e+00 4.007174e-06 ; 0.355007 -4.007174e-06 0.000000e+00 2.081307e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 465 487 + CG_Lyso_60 N_Lyso_63 1 0.000000e+00 4.033162e-06 ; 0.355198 -4.033162e-06 0.000000e+00 2.720380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 488 CG_Lyso_60 CA_Lyso_63 1 6.708115e-03 1.505262e-04 ; 0.531091 7.473585e-02 5.990889e-02 1.422086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 489 CG_Lyso_60 CB_Lyso_63 1 7.299164e-03 7.815708e-05 ; 0.469479 1.704189e-01 3.376984e-01 1.271577e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 465 490 - CG_Lyso_60 N_Lyso_64 1 0.000000e+00 4.009093e-06 ; 0.355021 -4.009093e-06 7.965875e-04 3.881000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 493 CG_Lyso_60 CA_Lyso_64 1 1.608067e-02 3.706471e-04 ; 0.533469 1.744166e-01 4.132608e-02 3.747000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 494 CG_Lyso_60 CB_Lyso_64 1 1.425199e-02 1.945882e-04 ; 0.488885 2.609604e-01 2.185085e-01 4.847650e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 495 CG_Lyso_60 CG_Lyso_64 1 4.338623e-03 2.064751e-05 ; 0.410128 2.279166e-01 1.156971e-01 1.320045e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 496 @@ -32649,16 +36341,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_60 CG_Lyso_61 1 0.000000e+00 1.640851e-06 ; 0.329551 -1.640851e-06 4.055296e-02 1.188310e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 474 CD_Lyso_60 OD1_Lyso_61 1 4.027149e-04 5.296905e-07 ; 0.331007 7.654435e-02 3.452758e-02 7.915660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 475 CD_Lyso_60 OD2_Lyso_61 1 4.027149e-04 5.296905e-07 ; 0.331007 7.654435e-02 3.452758e-02 7.915660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 476 - CD_Lyso_60 C_Lyso_61 1 0.000000e+00 5.169279e-06 ; 0.362621 -5.169279e-06 4.496275e-04 4.956363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 477 - CD_Lyso_60 CA_Lyso_63 1 0.000000e+00 3.221040e-05 ; 0.422344 -3.221040e-05 2.097625e-04 1.548028e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 489 + CD_Lyso_60 C_Lyso_61 1 0.000000e+00 4.041805e-06 ; 0.355261 -4.041805e-06 4.496275e-04 4.956363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 477 + CD_Lyso_60 O_Lyso_61 1 0.000000e+00 1.903830e-06 ; 0.333659 -1.903830e-06 0.000000e+00 8.555115e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 466 478 + CD_Lyso_60 N_Lyso_62 1 0.000000e+00 1.364533e-06 ; 0.324525 -1.364533e-06 0.000000e+00 8.866955e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 479 + CD_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.051898e-05 ; 0.406768 -2.051898e-05 0.000000e+00 4.111056e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 480 + CD_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.183580e-05 ; 0.388538 -1.183580e-05 0.000000e+00 3.496591e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 481 + CD_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.299926e-05 ; 0.391585 -1.299926e-05 0.000000e+00 4.138977e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 482 + CD_Lyso_60 CD_Lyso_62 1 0.000000e+00 4.388207e-06 ; 0.357704 -4.388207e-06 0.000000e+00 2.156666e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 483 + CD_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.774501e-06 ; 0.331708 -1.774501e-06 0.000000e+00 1.311297e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 484 + CD_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.774501e-06 ; 0.331708 -1.774501e-06 0.000000e+00 1.311297e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 485 + CD_Lyso_60 C_Lyso_62 1 0.000000e+00 2.799936e-06 ; 0.344558 -2.799936e-06 0.000000e+00 8.528852e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 486 + CD_Lyso_60 O_Lyso_62 1 0.000000e+00 3.091577e-06 ; 0.347415 -3.091577e-06 0.000000e+00 1.649980e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 466 487 + CD_Lyso_60 N_Lyso_63 1 0.000000e+00 3.798280e-06 ; 0.353426 -3.798280e-06 0.000000e+00 1.790940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 488 + CD_Lyso_60 CA_Lyso_63 1 0.000000e+00 2.283996e-05 ; 0.410416 -2.283996e-05 2.097625e-04 1.548028e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 489 CD_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.074787e-05 ; 0.385428 -1.074787e-05 1.492850e-03 1.344673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 466 490 - CD_Lyso_60 N_Lyso_64 1 0.000000e+00 7.662527e-06 ; 0.374712 -7.662527e-06 1.195000e-06 3.737300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 493 CD_Lyso_60 CA_Lyso_64 1 1.088608e-02 2.194573e-04 ; 0.521691 1.349997e-01 1.935613e-02 1.146512e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 494 CD_Lyso_60 CB_Lyso_64 1 5.438804e-03 4.064502e-05 ; 0.442165 1.819447e-01 4.776795e-02 1.408280e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 495 CD_Lyso_60 CG_Lyso_64 1 4.209896e-03 2.709570e-05 ; 0.431292 1.635244e-01 9.201841e-02 3.956455e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 496 CD_Lyso_60 CD_Lyso_64 1 2.047589e-03 5.897343e-06 ; 0.377198 1.777335e-01 1.055912e-01 3.453935e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 497 CD_Lyso_60 OE1_Lyso_64 1 9.296726e-04 1.266889e-06 ; 0.332967 1.705539e-01 5.944025e-02 2.232372e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 498 CD_Lyso_60 OE2_Lyso_64 1 9.296726e-04 1.266889e-06 ; 0.332967 1.705539e-01 5.944025e-02 2.232372e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 499 + CD_Lyso_60 CE_Lyso_65 1 0.000000e+00 1.587152e-05 ; 0.398154 -1.587152e-05 0.000000e+00 1.730810e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 507 + CD_Lyso_60 NZ_Lyso_65 1 0.000000e+00 6.437405e-06 ; 0.369311 -6.437405e-06 0.000000e+00 1.608338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 466 508 CE_Lyso_60 C_Lyso_60 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.192426e-01 3.521434e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 469 CE_Lyso_60 O_Lyso_60 1 0.000000e+00 2.015656e-07 ; 0.276716 -2.015656e-07 5.439378e-02 5.776777e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 470 CE_Lyso_60 N_Lyso_61 1 0.000000e+00 4.620647e-07 ; 0.296523 -4.620647e-07 7.655783e-02 6.247388e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 471 @@ -32668,13 +36372,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_60 OD1_Lyso_61 1 3.248683e-04 2.710306e-07 ; 0.306821 9.735007e-02 4.306191e-02 6.615177e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 475 CE_Lyso_60 OD2_Lyso_61 1 3.248683e-04 2.710306e-07 ; 0.306821 9.735007e-02 4.306191e-02 6.615177e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 476 CE_Lyso_60 C_Lyso_61 1 0.000000e+00 3.897965e-05 ; 0.429111 -3.897965e-05 6.354125e-03 2.659013e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 477 - CE_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.843308e-05 ; 0.403150 -1.843308e-05 1.648725e-04 1.434967e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 467 490 + CE_Lyso_60 O_Lyso_61 1 0.000000e+00 2.336321e-06 ; 0.339399 -2.336321e-06 0.000000e+00 6.017864e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 478 + CE_Lyso_60 N_Lyso_62 1 0.000000e+00 4.298018e-06 ; 0.357086 -4.298018e-06 0.000000e+00 4.358585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 479 + CE_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.250379e-05 ; 0.409909 -2.250379e-05 0.000000e+00 4.075731e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 480 + CE_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.331204e-05 ; 0.392362 -1.331204e-05 0.000000e+00 3.228705e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 481 + CE_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.541101e-05 ; 0.397179 -1.541101e-05 0.000000e+00 3.952759e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 482 + CE_Lyso_60 CD_Lyso_62 1 0.000000e+00 6.321501e-06 ; 0.368753 -6.321501e-06 0.000000e+00 2.555204e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 483 + CE_Lyso_60 OE1_Lyso_62 1 0.000000e+00 3.252046e-06 ; 0.348883 -3.252046e-06 0.000000e+00 1.619481e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 484 + CE_Lyso_60 OE2_Lyso_62 1 0.000000e+00 3.252046e-06 ; 0.348883 -3.252046e-06 0.000000e+00 1.619481e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 485 + CE_Lyso_60 C_Lyso_62 1 0.000000e+00 2.843180e-06 ; 0.344998 -2.843180e-06 0.000000e+00 7.721607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 486 + CE_Lyso_60 O_Lyso_62 1 0.000000e+00 4.340046e-06 ; 0.357375 -4.340046e-06 0.000000e+00 1.274628e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 487 + CE_Lyso_60 N_Lyso_63 1 0.000000e+00 3.845300e-06 ; 0.353789 -3.845300e-06 0.000000e+00 1.947260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 488 + CE_Lyso_60 CA_Lyso_63 1 0.000000e+00 2.857271e-05 ; 0.418147 -2.857271e-05 0.000000e+00 1.536468e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 489 + CE_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.461602e-05 ; 0.395430 -1.461602e-05 1.648725e-04 1.434967e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 467 490 CE_Lyso_60 CA_Lyso_64 1 5.048372e-03 6.343666e-05 ; 0.482168 1.004390e-01 1.652233e-02 2.391692e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 494 CE_Lyso_60 CB_Lyso_64 1 1.956479e-03 6.857859e-06 ; 0.389749 1.395411e-01 3.779967e-02 2.578382e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 495 CE_Lyso_60 CG_Lyso_64 1 3.931307e-03 2.500090e-05 ; 0.430431 1.545461e-01 9.165747e-02 4.684142e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 496 CE_Lyso_60 CD_Lyso_64 1 1.463995e-03 3.438068e-06 ; 0.364582 1.558493e-01 1.037258e-01 5.169617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 497 CE_Lyso_60 OE1_Lyso_64 1 4.504753e-04 3.169252e-07 ; 0.298227 1.600756e-01 6.945820e-02 3.191360e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 498 CE_Lyso_60 OE2_Lyso_64 1 4.504753e-04 3.169252e-07 ; 0.298227 1.600756e-01 6.945820e-02 3.191360e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 499 + CE_Lyso_60 CD_Lyso_65 1 0.000000e+00 1.580352e-05 ; 0.398012 -1.580352e-05 0.000000e+00 1.681647e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 506 + CE_Lyso_60 CE_Lyso_65 1 0.000000e+00 1.686761e-05 ; 0.400179 -1.686761e-05 0.000000e+00 2.639787e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 507 + CE_Lyso_60 NZ_Lyso_65 1 0.000000e+00 6.880562e-06 ; 0.371366 -6.880562e-06 0.000000e+00 2.542535e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 467 508 NZ_Lyso_60 C_Lyso_60 1 0.000000e+00 6.481245e-06 ; 0.369520 -6.481245e-06 8.088172e-02 3.530442e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 469 NZ_Lyso_60 O_Lyso_60 1 0.000000e+00 1.370299e-05 ; 0.393310 -1.370299e-05 1.007798e-02 1.651470e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 470 NZ_Lyso_60 N_Lyso_61 1 0.000000e+00 5.428780e-06 ; 0.364104 -5.428780e-06 1.749259e-02 1.449949e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 471 @@ -32683,11 +36402,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_60 CG_Lyso_61 1 3.213123e-04 3.274565e-07 ; 0.317228 7.882086e-02 2.208761e-02 4.846687e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 474 NZ_Lyso_60 OD1_Lyso_61 1 7.253505e-05 1.111394e-08 ; 0.231324 1.183499e-01 3.829650e-02 3.927465e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 475 NZ_Lyso_60 OD2_Lyso_61 1 7.253505e-05 1.111394e-08 ; 0.231324 1.183499e-01 3.829650e-02 3.927465e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 476 + NZ_Lyso_60 C_Lyso_61 1 0.000000e+00 1.456550e-06 ; 0.326295 -1.456550e-06 0.000000e+00 1.956412e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 477 + NZ_Lyso_60 O_Lyso_61 1 0.000000e+00 2.227870e-06 ; 0.338058 -2.227870e-06 0.000000e+00 3.645623e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 478 + NZ_Lyso_60 N_Lyso_62 1 0.000000e+00 1.679242e-06 ; 0.330187 -1.679242e-06 0.000000e+00 3.036987e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 479 + NZ_Lyso_60 CA_Lyso_62 1 0.000000e+00 1.143519e-05 ; 0.387424 -1.143519e-05 0.000000e+00 2.447129e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 468 480 + NZ_Lyso_60 CB_Lyso_62 1 0.000000e+00 7.358044e-06 ; 0.373448 -7.358044e-06 0.000000e+00 1.935542e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 481 + NZ_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.067875e-05 ; 0.385221 -1.067875e-05 0.000000e+00 2.265138e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 482 + NZ_Lyso_60 CD_Lyso_62 1 0.000000e+00 2.330207e-06 ; 0.339325 -2.330207e-06 0.000000e+00 1.653628e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 483 + NZ_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.662986e-06 ; 0.329919 -1.662986e-06 0.000000e+00 1.135317e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 484 + NZ_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.662986e-06 ; 0.329919 -1.662986e-06 0.000000e+00 1.135317e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 485 + NZ_Lyso_60 C_Lyso_62 1 0.000000e+00 2.866898e-06 ; 0.345237 -2.866898e-06 0.000000e+00 2.841105e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 486 + NZ_Lyso_60 O_Lyso_62 1 0.000000e+00 2.296525e-06 ; 0.338914 -2.296525e-06 0.000000e+00 5.636040e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 487 + NZ_Lyso_60 N_Lyso_63 1 0.000000e+00 1.526509e-06 ; 0.327573 -1.526509e-06 0.000000e+00 1.565155e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 488 + NZ_Lyso_60 CA_Lyso_63 1 0.000000e+00 8.598351e-06 ; 0.378328 -8.598351e-06 0.000000e+00 8.857830e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 468 489 + NZ_Lyso_60 CB_Lyso_63 1 0.000000e+00 4.707915e-06 ; 0.359807 -4.707915e-06 0.000000e+00 9.359052e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 468 490 NZ_Lyso_60 CB_Lyso_64 1 2.249855e-03 8.936745e-06 ; 0.397958 1.416021e-01 3.406177e-02 2.233072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 495 NZ_Lyso_60 CG_Lyso_64 1 2.896499e-03 1.355466e-05 ; 0.408980 1.547385e-01 7.771757e-02 3.957072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 496 NZ_Lyso_60 CD_Lyso_64 1 5.374760e-04 4.478191e-07 ; 0.306754 1.612707e-01 9.866951e-02 4.430450e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 497 NZ_Lyso_60 OE1_Lyso_64 1 9.247893e-05 1.224026e-08 ; 0.225748 1.746766e-01 8.621533e-02 2.991002e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 498 NZ_Lyso_60 OE2_Lyso_64 1 9.247893e-05 1.224026e-08 ; 0.225748 1.746766e-01 8.621533e-02 2.991002e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 499 + NZ_Lyso_60 CD_Lyso_65 1 0.000000e+00 6.454897e-06 ; 0.369395 -6.454897e-06 0.000000e+00 1.637675e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 506 + NZ_Lyso_60 CE_Lyso_65 1 0.000000e+00 6.837727e-06 ; 0.371173 -6.837727e-06 0.000000e+00 2.432442e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 507 + NZ_Lyso_60 NZ_Lyso_65 1 0.000000e+00 2.764885e-06 ; 0.344196 -2.764885e-06 0.000000e+00 2.204437e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 468 508 C_Lyso_60 CG_Lyso_61 1 0.000000e+00 7.636861e-06 ; 0.374607 -7.636861e-06 9.045258e-01 9.229215e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 474 C_Lyso_60 OD1_Lyso_61 1 0.000000e+00 2.669140e-06 ; 0.343187 -2.669140e-06 3.716648e-01 3.501171e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 475 C_Lyso_60 OD2_Lyso_61 1 0.000000e+00 2.669140e-06 ; 0.343187 -2.669140e-06 3.716648e-01 3.501171e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 476 @@ -32695,7 +36431,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_60 N_Lyso_62 1 0.000000e+00 1.393316e-06 ; 0.325090 -1.393316e-06 1.000000e+00 9.798842e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 469 479 C_Lyso_60 CA_Lyso_62 1 0.000000e+00 5.191650e-06 ; 0.362751 -5.191650e-06 9.999741e-01 8.809007e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 469 480 C_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.344680e-05 ; 0.392692 -1.344680e-05 5.364668e-01 2.479849e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 469 481 + C_Lyso_60 CG_Lyso_62 1 0.000000e+00 5.997103e-06 ; 0.367137 -5.997103e-06 0.000000e+00 2.045543e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 469 482 + C_Lyso_60 CD_Lyso_62 1 0.000000e+00 8.714947e-07 ; 0.312624 -8.714947e-07 0.000000e+00 8.274985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 483 + C_Lyso_60 OE1_Lyso_62 1 0.000000e+00 7.452526e-07 ; 0.308574 -7.452526e-07 0.000000e+00 3.024065e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 484 + C_Lyso_60 OE2_Lyso_62 1 0.000000e+00 7.452526e-07 ; 0.308574 -7.452526e-07 0.000000e+00 3.024065e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 485 C_Lyso_60 C_Lyso_62 1 2.928889e-03 1.361138e-05 ; 0.408507 1.575591e-01 9.807150e-01 4.729612e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 486 + C_Lyso_60 O_Lyso_62 1 0.000000e+00 5.086605e-07 ; 0.298907 -5.086605e-07 0.000000e+00 3.149092e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 469 487 C_Lyso_60 N_Lyso_63 1 1.540062e-03 2.460957e-06 ; 0.341922 2.409418e-01 1.000000e+00 9.692948e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 469 488 C_Lyso_60 CA_Lyso_63 1 3.539281e-03 1.441942e-05 ; 0.399643 2.171812e-01 9.999964e-01 1.531161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 469 489 C_Lyso_60 CB_Lyso_63 1 2.578576e-03 7.203749e-06 ; 0.375287 2.307499e-01 9.998211e-01 1.179104e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 469 490 @@ -32716,9 +36457,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_60 O_Lyso_61 1 0.000000e+00 3.358363e-06 ; 0.349819 -3.358363e-06 9.999759e-01 9.655547e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 470 478 O_Lyso_60 N_Lyso_62 1 0.000000e+00 2.731714e-06 ; 0.343850 -2.731714e-06 9.980621e-01 8.027190e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 470 479 O_Lyso_60 CA_Lyso_62 1 0.000000e+00 5.915878e-06 ; 0.366720 -5.915878e-06 9.923982e-01 6.562294e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 470 480 - O_Lyso_60 CB_Lyso_62 1 0.000000e+00 2.548067e-06 ; 0.341862 -2.548067e-06 8.640050e-04 2.691188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 481 - O_Lyso_60 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 470 484 - O_Lyso_60 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 470 485 + O_Lyso_60 CB_Lyso_62 1 0.000000e+00 2.390501e-06 ; 0.340048 -2.390501e-06 8.640050e-04 2.691188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 481 + O_Lyso_60 CG_Lyso_62 1 0.000000e+00 4.750374e-06 ; 0.360076 -4.750374e-06 0.000000e+00 2.550799e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 482 + O_Lyso_60 CD_Lyso_62 1 0.000000e+00 5.768257e-07 ; 0.302056 -5.768257e-07 0.000000e+00 3.796968e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 483 + O_Lyso_60 OE1_Lyso_62 1 0.000000e+00 5.186070e-06 ; 0.362719 -5.186070e-06 0.000000e+00 6.542982e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 484 + O_Lyso_60 OE2_Lyso_62 1 0.000000e+00 5.186070e-06 ; 0.362719 -5.186070e-06 0.000000e+00 6.542982e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 485 O_Lyso_60 C_Lyso_62 1 1.463427e-03 3.315310e-06 ; 0.362403 1.614945e-01 8.521951e-01 3.810079e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 486 O_Lyso_60 O_Lyso_62 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.462355e-01 1.023462e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 470 487 O_Lyso_60 N_Lyso_63 1 4.873519e-04 2.756649e-07 ; 0.287579 2.153991e-01 9.983219e-01 1.581928e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 470 488 @@ -32733,7 +36476,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_60 CD_Lyso_64 1 1.440971e-03 2.296573e-06 ; 0.341773 2.260322e-01 1.115769e-01 4.171225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 497 O_Lyso_60 OE1_Lyso_64 1 2.671458e-03 6.242849e-06 ; 0.364283 2.857945e-01 3.523762e-01 1.167410e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 498 O_Lyso_60 OE2_Lyso_64 1 2.671458e-03 6.242849e-06 ; 0.364283 2.857945e-01 3.523762e-01 1.167410e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 499 - O_Lyso_60 C_Lyso_64 1 0.000000e+00 1.016036e-06 ; 0.316647 -1.016036e-06 3.227800e-04 2.501250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 500 O_Lyso_60 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 501 O_Lyso_60 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 510 O_Lyso_60 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 518 @@ -32866,8 +36608,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_61 OD2_Lyso_61 1 0.000000e+00 6.533511e-07 ; 0.305208 -6.533511e-07 7.511996e-01 7.528867e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 471 476 N_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.505516e-06 ; 0.351072 -3.505516e-06 1.000000e+00 9.998899e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 471 480 N_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.092328e-06 ; 0.362168 -5.092328e-06 6.090451e-01 1.706974e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 481 - N_Lyso_61 CG_Lyso_62 1 0.000000e+00 3.068989e-06 ; 0.347203 -3.068989e-06 7.305875e-04 9.249814e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 482 + N_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.687382e-06 ; 0.343382 -2.687382e-06 7.305875e-04 9.249814e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 482 N_Lyso_61 C_Lyso_62 1 2.801173e-03 1.388107e-05 ; 0.412902 1.413179e-01 4.112072e-01 2.710637e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 471 486 + N_Lyso_61 O_Lyso_62 1 0.000000e+00 1.685390e-07 ; 0.272620 -1.685390e-07 0.000000e+00 9.092827e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 471 487 N_Lyso_61 N_Lyso_63 1 3.794292e-03 1.187705e-05 ; 0.382469 3.030351e-01 7.673623e-01 2.251875e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 471 488 N_Lyso_61 CA_Lyso_63 1 1.313564e-02 1.325046e-04 ; 0.464833 3.255454e-01 7.615681e-01 1.449222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 471 489 N_Lyso_61 CB_Lyso_63 1 4.808155e-03 3.343025e-05 ; 0.436878 1.728850e-01 4.012587e-02 8.073075e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 471 490 @@ -32878,12 +36621,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_61 CD_Lyso_64 1 1.714589e-03 7.867682e-06 ; 0.407644 9.341427e-02 8.695407e-03 2.617250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 471 497 CA_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.198503e-05 ; 0.439531 -5.198503e-05 9.999985e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 481 CA_Lyso_61 CG_Lyso_62 1 0.000000e+00 7.061814e-05 ; 0.450896 -7.061814e-05 1.000000e+00 8.534918e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 482 + CA_Lyso_61 CD_Lyso_62 1 0.000000e+00 8.778154e-06 ; 0.378981 -8.778154e-06 0.000000e+00 5.470922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 483 + CA_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.985513e-06 ; 0.334829 -1.985513e-06 0.000000e+00 9.404535e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 484 + CA_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.985513e-06 ; 0.334829 -1.985513e-06 0.000000e+00 9.404535e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 485 CA_Lyso_61 C_Lyso_62 1 0.000000e+00 8.507264e-06 ; 0.377992 -8.507264e-06 9.999846e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 486 CA_Lyso_61 O_Lyso_62 1 0.000000e+00 4.132274e-05 ; 0.431204 -4.132274e-05 1.360052e-01 6.636315e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 487 CA_Lyso_61 N_Lyso_63 1 0.000000e+00 3.704112e-06 ; 0.352688 -3.704112e-06 9.999673e-01 4.811852e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 488 CA_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.143335e-05 ; 0.408248 -2.143335e-05 9.999686e-01 4.572457e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 489 CA_Lyso_61 CB_Lyso_63 1 7.258892e-03 1.325362e-04 ; 0.513150 9.939079e-02 6.933590e-01 1.024123e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 472 490 CA_Lyso_61 C_Lyso_63 1 9.711609e-03 1.194991e-04 ; 0.480484 1.973140e-01 8.775728e-01 1.969408e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 491 + CA_Lyso_61 O_Lyso_63 1 0.000000e+00 2.471790e-06 ; 0.340997 -2.471790e-06 0.000000e+00 2.999052e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 492 CA_Lyso_61 N_Lyso_64 1 4.653352e-03 1.771489e-05 ; 0.395150 3.055859e-01 9.999851e-01 2.793965e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 493 CA_Lyso_61 CA_Lyso_64 1 7.342875e-03 5.469358e-05 ; 0.441921 2.464540e-01 9.999875e-01 8.717362e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 494 CA_Lyso_61 CB_Lyso_64 1 2.988874e-03 8.825823e-06 ; 0.378769 2.530463e-01 1.000000e+00 7.678902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 495 @@ -32892,6 +36639,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_61 OE1_Lyso_64 1 3.532190e-03 1.125839e-05 ; 0.383624 2.770459e-01 2.977792e-01 1.303367e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 498 CA_Lyso_61 OE2_Lyso_64 1 3.532190e-03 1.125839e-05 ; 0.383624 2.770459e-01 2.977792e-01 1.303367e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 499 CA_Lyso_61 C_Lyso_64 1 1.696987e-02 2.294510e-04 ; 0.488092 3.137670e-01 6.036313e-01 7.231350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 500 + CA_Lyso_61 O_Lyso_64 1 0.000000e+00 4.350558e-06 ; 0.357447 -4.350558e-06 0.000000e+00 1.965345e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 501 CA_Lyso_61 N_Lyso_65 1 1.189089e-02 1.057466e-04 ; 0.455172 3.342742e-01 8.956726e-01 3.224500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 502 CA_Lyso_61 CA_Lyso_65 1 3.732233e-02 1.043065e-03 ; 0.550880 3.338615e-01 8.885884e-01 3.934825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 503 CA_Lyso_61 CB_Lyso_65 1 2.525522e-02 4.914978e-04 ; 0.518635 3.244297e-01 7.411049e-01 3.860775e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 504 @@ -32902,28 +36650,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.081769e-05 ; 0.420791 -3.081769e-05 9.999788e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 480 CB_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.908188e-05 ; 0.404314 -1.908188e-05 9.104542e-01 5.666348e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 481 CB_Lyso_61 CG_Lyso_62 1 3.835407e-03 4.332536e-05 ; 0.473684 8.488300e-02 8.327707e-01 1.626150e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 482 + CB_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.648907e-06 ; 0.342970 -2.648907e-06 0.000000e+00 8.007697e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 483 + CB_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.748720e-06 ; 0.331304 -1.748720e-06 0.000000e+00 2.304055e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 484 + CB_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.748720e-06 ; 0.331304 -1.748720e-06 0.000000e+00 2.304055e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 485 CB_Lyso_61 C_Lyso_62 1 0.000000e+00 8.631621e-05 ; 0.458502 -8.631621e-05 4.033141e-02 6.102727e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 486 - CB_Lyso_61 N_Lyso_64 1 0.000000e+00 4.528356e-06 ; 0.358642 -4.528356e-06 8.176450e-04 3.726637e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 493 + CB_Lyso_61 O_Lyso_62 1 0.000000e+00 1.942845e-06 ; 0.334223 -1.942845e-06 0.000000e+00 2.320189e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 487 + CB_Lyso_61 N_Lyso_63 1 0.000000e+00 3.315433e-06 ; 0.349445 -3.315433e-06 0.000000e+00 1.237810e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 488 + CB_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.769361e-05 ; 0.417060 -2.769361e-05 0.000000e+00 1.642167e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 489 + CB_Lyso_61 CB_Lyso_63 1 0.000000e+00 9.506946e-06 ; 0.381508 -9.506946e-06 0.000000e+00 7.347577e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 473 490 + CB_Lyso_61 C_Lyso_63 1 0.000000e+00 3.633877e-06 ; 0.352126 -3.633877e-06 0.000000e+00 2.645119e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 491 + CB_Lyso_61 O_Lyso_63 1 0.000000e+00 2.935897e-06 ; 0.345922 -2.935897e-06 0.000000e+00 3.615033e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 492 + CB_Lyso_61 N_Lyso_64 1 0.000000e+00 4.210005e-06 ; 0.356470 -4.210005e-06 8.176450e-04 3.726637e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 493 CB_Lyso_61 CA_Lyso_64 1 1.181966e-02 2.565198e-04 ; 0.528144 1.361536e-01 1.907454e-01 1.388744e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 494 CB_Lyso_61 CB_Lyso_64 1 8.927317e-03 9.157608e-05 ; 0.466133 2.175704e-01 6.703855e-01 1.018813e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 495 CB_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.359687e-04 ; 0.476197 -1.359687e-04 2.262029e-02 1.205947e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 496 CB_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.903950e-05 ; 0.418712 -2.903950e-05 1.456656e-02 5.870262e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 497 CB_Lyso_61 OE1_Lyso_64 1 1.135825e-03 2.996121e-06 ; 0.371713 1.076473e-01 2.370206e-02 2.986625e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 498 CB_Lyso_61 OE2_Lyso_64 1 1.135825e-03 2.996121e-06 ; 0.371713 1.076473e-01 2.370206e-02 2.986625e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 499 + CB_Lyso_61 C_Lyso_64 1 0.000000e+00 6.454424e-06 ; 0.369393 -6.454424e-06 0.000000e+00 1.631805e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 500 + CB_Lyso_61 O_Lyso_64 1 0.000000e+00 2.200672e-06 ; 0.337712 -2.200672e-06 0.000000e+00 2.626860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 501 CB_Lyso_61 CG_Lyso_65 1 1.031044e-02 1.437084e-04 ; 0.490570 1.849321e-01 7.409538e-02 2.110175e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 505 CB_Lyso_61 CD_Lyso_65 1 7.365400e-03 7.078983e-05 ; 0.461101 1.915852e-01 1.112773e-01 2.788270e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 506 CB_Lyso_61 CE_Lyso_65 1 3.285401e-03 1.579033e-05 ; 0.410803 1.708935e-01 1.356264e-01 5.060487e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 507 CB_Lyso_61 NZ_Lyso_65 1 1.551597e-03 3.763631e-06 ; 0.366554 1.599156e-01 9.148689e-02 4.216465e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 473 508 + CB_Lyso_61 CG_Lyso_66 1 0.000000e+00 3.233808e-05 ; 0.422483 -3.233808e-05 0.000000e+00 1.604972e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 514 CG_Lyso_61 O_Lyso_61 1 0.000000e+00 1.274788e-06 ; 0.322691 -1.274788e-06 4.680638e-01 6.190116e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 478 CG_Lyso_61 N_Lyso_62 1 0.000000e+00 2.354453e-06 ; 0.339618 -2.354453e-06 7.283293e-01 7.858475e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 474 479 CG_Lyso_61 CA_Lyso_62 1 0.000000e+00 2.027698e-05 ; 0.406366 -2.027698e-05 2.481100e-01 3.389936e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 480 CG_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.101709e-05 ; 0.386224 -1.101709e-05 6.881992e-02 4.733458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 481 CG_Lyso_61 CG_Lyso_62 1 0.000000e+00 1.257004e-05 ; 0.390491 -1.257004e-05 1.019054e-01 2.870022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 482 - CG_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.813822e-06 ; 0.344700 -2.813822e-06 1.301642e-03 2.237977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 483 - CG_Lyso_61 CA_Lyso_64 1 0.000000e+00 2.183907e-05 ; 0.408887 -2.183907e-05 4.308500e-05 3.526035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 494 + CG_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.773455e-06 ; 0.344285 -2.773455e-06 1.301642e-03 2.237977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 483 + CG_Lyso_61 C_Lyso_62 1 0.000000e+00 1.996548e-06 ; 0.334983 -1.996548e-06 0.000000e+00 1.078512e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 486 + CG_Lyso_61 O_Lyso_62 1 0.000000e+00 7.092876e-07 ; 0.307304 -7.092876e-07 0.000000e+00 6.820345e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 487 + CG_Lyso_61 N_Lyso_63 1 0.000000e+00 1.163220e-06 ; 0.320237 -1.163220e-06 0.000000e+00 2.416171e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 474 488 + CG_Lyso_61 CA_Lyso_63 1 0.000000e+00 9.100229e-06 ; 0.380120 -9.100229e-06 0.000000e+00 3.975881e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 489 + CG_Lyso_61 CB_Lyso_63 1 0.000000e+00 3.992926e-06 ; 0.354901 -3.992926e-06 0.000000e+00 2.676931e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 474 490 + CG_Lyso_61 C_Lyso_63 1 0.000000e+00 2.965450e-06 ; 0.346211 -2.965450e-06 0.000000e+00 3.629020e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 491 + CG_Lyso_61 O_Lyso_63 1 0.000000e+00 3.754378e-07 ; 0.291437 -3.754378e-07 0.000000e+00 8.932520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 492 + CG_Lyso_61 CA_Lyso_64 1 0.000000e+00 1.483717e-05 ; 0.395925 -1.483717e-05 4.308500e-05 3.526035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 494 CG_Lyso_61 CB_Lyso_64 1 2.888104e-03 2.746991e-05 ; 0.460300 7.591165e-02 1.659118e-02 3.850222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 495 - CG_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.010444e-05 ; 0.383451 -1.010444e-05 9.169750e-05 4.505745e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 496 - CG_Lyso_61 CD_Lyso_64 1 0.000000e+00 3.047333e-06 ; 0.346998 -3.047333e-06 8.629025e-04 2.670887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 497 + CG_Lyso_61 CG_Lyso_64 1 0.000000e+00 7.437717e-06 ; 0.373783 -7.437717e-06 9.169750e-05 4.505745e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 496 + CG_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.843693e-06 ; 0.345004 -2.843693e-06 8.629025e-04 2.670887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 497 CG_Lyso_61 OE1_Lyso_64 1 6.307244e-04 1.292285e-06 ; 0.356385 7.695924e-02 7.088170e-03 1.612085e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 474 498 CG_Lyso_61 OE2_Lyso_64 1 6.307244e-04 1.292285e-06 ; 0.356385 7.695924e-02 7.088170e-03 1.612085e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 474 499 CG_Lyso_61 CG_Lyso_65 1 4.479914e-03 2.659000e-05 ; 0.425508 1.886953e-01 5.439397e-02 1.282327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 505 @@ -32940,15 +36707,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.498644e-06 ; 0.358446 -4.498644e-06 5.001577e-02 1.643560e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 482 OD1_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 484 OD1_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 485 - OD1_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 487 - OD1_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 492 - OD1_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.191721e-06 ; 0.356341 -4.191721e-06 4.504800e-04 2.263015e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 494 + OD1_Lyso_61 C_Lyso_62 1 0.000000e+00 4.851646e-07 ; 0.297731 -4.851646e-07 0.000000e+00 4.259789e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 475 486 + OD1_Lyso_61 O_Lyso_62 1 0.000000e+00 7.526236e-06 ; 0.374152 -7.526236e-06 0.000000e+00 1.096194e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 487 + OD1_Lyso_61 N_Lyso_63 1 0.000000e+00 3.947951e-07 ; 0.292661 -3.947951e-07 0.000000e+00 1.448885e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 475 488 + OD1_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.955285e-06 ; 0.346112 -2.955285e-06 0.000000e+00 2.418262e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 489 + OD1_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.024869e-06 ; 0.335377 -2.024869e-06 0.000000e+00 1.834286e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 475 490 + OD1_Lyso_61 C_Lyso_63 1 0.000000e+00 7.295531e-07 ; 0.308026 -7.295531e-07 0.000000e+00 2.593895e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 475 491 + OD1_Lyso_61 O_Lyso_63 1 0.000000e+00 7.218661e-06 ; 0.372853 -7.218661e-06 0.000000e+00 1.904235e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 492 + OD1_Lyso_61 CA_Lyso_64 1 0.000000e+00 3.537571e-06 ; 0.351338 -3.537571e-06 2.839750e-05 2.026870e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 494 OD1_Lyso_61 CB_Lyso_64 1 9.460035e-04 3.009133e-06 ; 0.383494 7.435053e-02 9.724717e-03 2.325582e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 495 OD1_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.761162e-06 ; 0.331500 -1.761162e-06 1.630192e-03 2.740110e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 496 OD1_Lyso_61 OE1_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 498 OD1_Lyso_61 OE2_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 499 - OD1_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 501 - OD1_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.201658e-06 ; 0.356412 -4.201658e-06 2.813325e-04 2.179875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 503 + OD1_Lyso_61 O_Lyso_64 1 0.000000e+00 2.478087e-06 ; 0.341070 -2.478087e-06 0.000000e+00 1.646965e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 501 OD1_Lyso_61 CG_Lyso_65 1 1.337496e-03 2.937021e-06 ; 0.360525 1.522712e-01 2.698706e-02 8.819475e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 505 OD1_Lyso_61 CD_Lyso_65 1 8.044143e-04 8.962053e-07 ; 0.321974 1.805062e-01 4.646377e-02 1.262977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 506 OD1_Lyso_61 CE_Lyso_65 1 3.969537e-04 2.412997e-07 ; 0.291051 1.632536e-01 5.565790e-02 2.405585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 507 @@ -33089,15 +36860,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.498644e-06 ; 0.358446 -4.498644e-06 5.001577e-02 1.643560e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 482 OD2_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 484 OD2_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 485 - OD2_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 487 - OD2_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 492 - OD2_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.191721e-06 ; 0.356341 -4.191721e-06 4.504800e-04 2.263015e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 494 + OD2_Lyso_61 C_Lyso_62 1 0.000000e+00 4.851646e-07 ; 0.297731 -4.851646e-07 0.000000e+00 4.259789e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 476 486 + OD2_Lyso_61 O_Lyso_62 1 0.000000e+00 7.526236e-06 ; 0.374152 -7.526236e-06 0.000000e+00 1.096194e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 487 + OD2_Lyso_61 N_Lyso_63 1 0.000000e+00 3.947951e-07 ; 0.292661 -3.947951e-07 0.000000e+00 1.448885e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 476 488 + OD2_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.955285e-06 ; 0.346112 -2.955285e-06 0.000000e+00 2.418262e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 489 + OD2_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.024869e-06 ; 0.335377 -2.024869e-06 0.000000e+00 1.834286e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 476 490 + OD2_Lyso_61 C_Lyso_63 1 0.000000e+00 7.295531e-07 ; 0.308026 -7.295531e-07 0.000000e+00 2.593895e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 476 491 + OD2_Lyso_61 O_Lyso_63 1 0.000000e+00 7.218661e-06 ; 0.372853 -7.218661e-06 0.000000e+00 1.904235e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 492 + OD2_Lyso_61 CA_Lyso_64 1 0.000000e+00 3.537571e-06 ; 0.351338 -3.537571e-06 2.839750e-05 2.026870e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 494 OD2_Lyso_61 CB_Lyso_64 1 9.460035e-04 3.009133e-06 ; 0.383494 7.435053e-02 9.724717e-03 2.325582e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 495 OD2_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.761162e-06 ; 0.331500 -1.761162e-06 1.630192e-03 2.740110e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 496 OD2_Lyso_61 OE1_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 498 OD2_Lyso_61 OE2_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 499 - OD2_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 501 - OD2_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.201658e-06 ; 0.356412 -4.201658e-06 2.813325e-04 2.179875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 503 + OD2_Lyso_61 O_Lyso_64 1 0.000000e+00 2.478087e-06 ; 0.341070 -2.478087e-06 0.000000e+00 1.646965e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 501 OD2_Lyso_61 CG_Lyso_65 1 1.337496e-03 2.937021e-06 ; 0.360525 1.522712e-01 2.698706e-02 8.819475e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 505 OD2_Lyso_61 CD_Lyso_65 1 8.044143e-04 8.962053e-07 ; 0.321974 1.805062e-01 4.646377e-02 1.262977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 506 OD2_Lyso_61 CE_Lyso_65 1 3.969537e-04 2.412997e-07 ; 0.291051 1.632536e-01 5.565790e-02 2.405585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 507 @@ -33230,18 +37005,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_61 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 476 1283 OD2_Lyso_61 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 476 1284 C_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.535151e-05 ; 0.414000 -2.535151e-05 1.000000e+00 9.995852e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 482 + C_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.240030e-06 ; 0.338211 -2.240030e-06 0.000000e+00 1.399698e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 483 + C_Lyso_61 OE1_Lyso_62 1 0.000000e+00 4.103776e-07 ; 0.293606 -4.103776e-07 0.000000e+00 1.682957e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 484 + C_Lyso_61 OE2_Lyso_62 1 0.000000e+00 4.103776e-07 ; 0.293606 -4.103776e-07 0.000000e+00 1.682957e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 485 C_Lyso_61 O_Lyso_62 1 0.000000e+00 4.212913e-06 ; 0.356491 -4.212913e-06 1.000000e+00 8.946565e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 477 487 C_Lyso_61 N_Lyso_63 1 0.000000e+00 1.170456e-06 ; 0.320403 -1.170456e-06 1.000000e+00 9.417158e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 488 C_Lyso_61 CA_Lyso_63 1 0.000000e+00 4.521321e-06 ; 0.358596 -4.521321e-06 9.999965e-01 7.505812e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 489 C_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.058319e-05 ; 0.384933 -1.058319e-05 3.031244e-01 1.598606e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 477 490 C_Lyso_61 C_Lyso_63 1 3.418622e-03 1.541512e-05 ; 0.406458 1.895375e-01 9.891291e-01 2.578061e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 491 + C_Lyso_61 O_Lyso_63 1 0.000000e+00 5.092645e-07 ; 0.298936 -5.092645e-07 0.000000e+00 2.492492e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 477 492 C_Lyso_61 N_Lyso_64 1 1.720459e-03 2.505909e-06 ; 0.336682 2.953000e-01 9.999812e-01 3.405480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 493 C_Lyso_61 CA_Lyso_64 1 4.420449e-03 1.724475e-05 ; 0.396764 2.832800e-01 9.999958e-01 4.291755e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 494 C_Lyso_61 CB_Lyso_64 1 3.371896e-03 9.470199e-06 ; 0.375619 3.001438e-01 9.991518e-01 3.099832e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 495 C_Lyso_61 CG_Lyso_64 1 5.248989e-03 3.618915e-05 ; 0.436265 1.903325e-01 1.564689e-01 4.016288e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 496 - C_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.737662e-06 ; 0.343913 -2.737662e-06 1.015177e-03 4.259700e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 497 - C_Lyso_61 OE1_Lyso_64 1 0.000000e+00 7.581790e-07 ; 0.309016 -7.581790e-07 6.050625e-04 3.666275e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 498 - C_Lyso_61 OE2_Lyso_64 1 0.000000e+00 7.581790e-07 ; 0.309016 -7.581790e-07 6.050625e-04 3.666275e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 499 C_Lyso_61 C_Lyso_64 1 7.498792e-03 4.262772e-05 ; 0.422458 3.297847e-01 8.215442e-01 1.813875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 500 C_Lyso_61 N_Lyso_65 1 3.096149e-03 7.050023e-06 ; 0.362712 3.399330e-01 9.987109e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 502 C_Lyso_61 CA_Lyso_65 1 1.097918e-02 8.867746e-05 ; 0.447927 3.398341e-01 9.968126e-01 8.074000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 503 @@ -33253,20 +37029,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 478 O_Lyso_61 CB_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999931e-01 9.999551e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 481 O_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.470429e-01 6.368326e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 482 - O_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 484 - O_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 485 + O_Lyso_61 CD_Lyso_62 1 0.000000e+00 6.735085e-07 ; 0.305982 -6.735085e-07 0.000000e+00 4.270831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 483 + O_Lyso_61 OE1_Lyso_62 1 0.000000e+00 4.659557e-06 ; 0.359497 -4.659557e-06 0.000000e+00 7.162568e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 484 + O_Lyso_61 OE2_Lyso_62 1 0.000000e+00 4.659557e-06 ; 0.359497 -4.659557e-06 0.000000e+00 7.162568e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 485 O_Lyso_61 C_Lyso_62 1 0.000000e+00 5.741520e-07 ; 0.301939 -5.741520e-07 9.999927e-01 9.807045e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 486 O_Lyso_61 O_Lyso_62 1 0.000000e+00 3.050538e-06 ; 0.347028 -3.050538e-06 9.999803e-01 8.597717e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 478 487 O_Lyso_61 N_Lyso_63 1 0.000000e+00 2.519832e-06 ; 0.341545 -2.519832e-06 9.987266e-01 5.992721e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 478 488 O_Lyso_61 CA_Lyso_63 1 0.000000e+00 5.982819e-06 ; 0.367064 -5.982819e-06 9.952782e-01 4.555534e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 478 489 - O_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.038429e-06 ; 0.335563 -2.038429e-06 2.762350e-04 1.673850e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 478 490 + O_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.658721e-06 ; 0.329848 -1.658721e-06 2.762350e-04 1.673850e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 478 490 O_Lyso_61 C_Lyso_63 1 1.911267e-03 4.356375e-06 ; 0.362772 2.096320e-01 8.755388e-01 1.550195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 491 O_Lyso_61 O_Lyso_63 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.660662e-01 6.997306e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 478 492 O_Lyso_61 N_Lyso_64 1 5.867320e-04 3.021299e-07 ; 0.283112 2.848563e-01 9.978288e-01 4.154510e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 478 493 O_Lyso_61 CA_Lyso_64 1 1.229087e-03 1.394466e-06 ; 0.322952 2.708304e-01 1.000000e+00 5.453532e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 478 494 O_Lyso_61 CB_Lyso_64 1 1.031311e-03 9.525852e-07 ; 0.312070 2.791358e-01 9.994395e-01 4.645432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 495 O_Lyso_61 CG_Lyso_64 1 2.504034e-03 6.994703e-06 ; 0.375280 2.241048e-01 4.624429e-01 6.197560e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 496 - O_Lyso_61 CD_Lyso_64 1 0.000000e+00 8.627646e-07 ; 0.312362 -8.627646e-07 1.407422e-03 1.868562e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 497 + O_Lyso_61 CD_Lyso_64 1 0.000000e+00 8.597945e-07 ; 0.312272 -8.597945e-07 1.407422e-03 1.868562e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 497 O_Lyso_61 OE1_Lyso_64 1 2.729062e-03 1.250488e-05 ; 0.407547 1.488975e-01 9.730454e-02 5.543712e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 498 O_Lyso_61 OE2_Lyso_64 1 2.729062e-03 1.250488e-05 ; 0.407547 1.488975e-01 9.730454e-02 5.543712e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 499 O_Lyso_61 C_Lyso_64 1 1.707711e-03 2.145084e-06 ; 0.328477 3.398790e-01 9.976745e-01 6.121625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 500 @@ -33278,7 +37055,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 CD_Lyso_65 1 1.175160e-03 1.304937e-06 ; 0.321797 2.645724e-01 2.342360e-01 5.496300e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 506 O_Lyso_61 CE_Lyso_65 1 7.462926e-04 5.729577e-07 ; 0.302600 2.430165e-01 1.547075e-01 1.032110e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 507 O_Lyso_61 NZ_Lyso_65 1 2.112350e-04 6.845930e-08 ; 0.262086 1.629443e-01 3.313987e-02 1.119222e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 478 508 - O_Lyso_61 C_Lyso_65 1 0.000000e+00 1.428479e-06 ; 0.325766 -1.428479e-06 1.235250e-05 2.010000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 509 O_Lyso_61 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 510 O_Lyso_61 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 518 O_Lyso_61 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 529 @@ -33407,15 +37183,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 1283 O_Lyso_61 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 1284 N_Lyso_62 CD_Lyso_62 1 0.000000e+00 1.306178e-05 ; 0.391742 -1.306178e-05 9.988225e-01 6.798007e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 479 483 - N_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.012627e-06 ; 0.316559 -1.012627e-06 1.750837e-03 3.615869e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 484 - N_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.012627e-06 ; 0.316559 -1.012627e-06 1.750837e-03 3.615869e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 485 + N_Lyso_62 OE1_Lyso_62 1 0.000000e+00 8.824176e-07 ; 0.312948 -8.824176e-07 0.000000e+00 3.525720e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 484 + N_Lyso_62 OE2_Lyso_62 1 0.000000e+00 8.824176e-07 ; 0.312948 -8.824176e-07 0.000000e+00 3.525720e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 485 N_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.156291e-06 ; 0.356089 -4.156291e-06 9.999978e-01 9.999509e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 489 N_Lyso_62 CB_Lyso_63 1 0.000000e+00 4.236889e-06 ; 0.356660 -4.236889e-06 3.827624e-01 1.890008e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 479 490 N_Lyso_62 C_Lyso_63 1 2.469247e-03 1.223068e-05 ; 0.412871 1.246288e-01 4.518345e-01 4.106389e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 479 491 + N_Lyso_62 O_Lyso_63 1 0.000000e+00 2.354243e-07 ; 0.280320 -2.354243e-07 0.000000e+00 2.084093e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 479 492 N_Lyso_62 N_Lyso_64 1 3.223821e-03 9.696814e-06 ; 0.379935 2.679494e-01 8.279280e-01 4.772512e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 479 493 N_Lyso_62 CA_Lyso_64 1 1.188028e-02 1.173942e-04 ; 0.463237 3.005711e-01 7.726259e-01 2.377417e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 494 N_Lyso_62 CB_Lyso_64 1 6.623115e-03 5.098649e-05 ; 0.444357 2.150847e-01 9.038285e-02 9.528700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 495 - N_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.436006e-06 ; 0.358027 -4.436006e-06 5.095325e-04 1.970352e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 496 + N_Lyso_62 CG_Lyso_64 1 0.000000e+00 3.851924e-06 ; 0.353840 -3.851924e-06 5.095325e-04 1.970352e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 496 N_Lyso_62 N_Lyso_65 1 2.819888e-03 1.081489e-05 ; 0.395638 1.838153e-01 4.951868e-02 3.160000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 479 502 N_Lyso_62 CA_Lyso_65 1 1.158482e-02 1.305984e-04 ; 0.473523 2.569099e-01 2.021242e-01 1.920250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 503 N_Lyso_62 CB_Lyso_65 1 7.851798e-03 4.876635e-05 ; 0.428738 3.160516e-01 6.307597e-01 1.561600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 504 @@ -33431,8 +37208,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_62 N_Lyso_64 1 0.000000e+00 3.889600e-06 ; 0.354127 -3.889600e-06 1.000000e+00 3.947869e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 480 493 CA_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.169532e-05 ; 0.408662 -2.169532e-05 1.000000e+00 3.800929e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 480 494 CA_Lyso_62 CB_Lyso_64 1 8.246193e-03 1.617806e-04 ; 0.519332 1.050801e-01 8.557701e-01 1.132936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 495 - CA_Lyso_62 CG_Lyso_64 1 0.000000e+00 2.667166e-05 ; 0.415755 -2.667166e-05 1.322490e-03 1.226546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 496 + CA_Lyso_62 CG_Lyso_64 1 0.000000e+00 2.625473e-05 ; 0.415210 -2.625473e-05 1.322490e-03 1.226546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 496 + CA_Lyso_62 CD_Lyso_64 1 0.000000e+00 5.449208e-06 ; 0.364218 -5.449208e-06 0.000000e+00 1.188324e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 480 497 + CA_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.879781e-06 ; 0.354052 -3.879781e-06 0.000000e+00 3.944792e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 480 498 + CA_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.879781e-06 ; 0.354052 -3.879781e-06 0.000000e+00 3.944792e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 480 499 CA_Lyso_62 C_Lyso_64 1 9.868521e-03 1.224234e-04 ; 0.481137 1.988748e-01 8.840196e-01 1.925179e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 480 500 + CA_Lyso_62 O_Lyso_64 1 0.000000e+00 2.311952e-06 ; 0.339103 -2.311952e-06 0.000000e+00 2.648153e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 480 501 CA_Lyso_62 N_Lyso_65 1 5.260975e-03 2.092290e-05 ; 0.398039 3.307125e-01 9.999769e-01 1.722800e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 480 502 CA_Lyso_62 CA_Lyso_65 1 8.357931e-03 6.748257e-05 ; 0.447901 2.587891e-01 1.000000e+00 6.875540e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 480 503 CA_Lyso_62 CB_Lyso_65 1 3.271378e-03 1.036318e-05 ; 0.383231 2.581716e-01 1.000000e+00 6.957725e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 504 @@ -33450,39 +37231,103 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_62 CA_Lyso_63 1 0.000000e+00 2.520739e-05 ; 0.413803 -2.520739e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 489 CB_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.640945e-05 ; 0.399262 -1.640945e-05 9.294081e-01 3.465395e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 490 CB_Lyso_62 C_Lyso_63 1 0.000000e+00 7.862141e-05 ; 0.454948 -7.862141e-05 4.650200e-02 5.362764e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 491 + CB_Lyso_62 O_Lyso_63 1 0.000000e+00 1.955115e-06 ; 0.334399 -1.955115e-06 0.000000e+00 2.527126e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 481 492 + CB_Lyso_62 N_Lyso_64 1 0.000000e+00 3.064700e-06 ; 0.347162 -3.064700e-06 0.000000e+00 9.569578e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 481 493 + CB_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.550390e-05 ; 0.414207 -2.550390e-05 0.000000e+00 1.140910e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 494 + CB_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.120886e-05 ; 0.386780 -1.120886e-05 0.000000e+00 5.882343e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 495 + CB_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.456026e-05 ; 0.395304 -1.456026e-05 0.000000e+00 6.821699e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 496 + CB_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.593345e-06 ; 0.351797 -3.593345e-06 0.000000e+00 1.704978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 497 + CB_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.260887e-06 ; 0.322396 -1.260887e-06 0.000000e+00 7.550940e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 481 498 + CB_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.260887e-06 ; 0.322396 -1.260887e-06 0.000000e+00 7.550940e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 481 499 + CB_Lyso_62 C_Lyso_64 1 0.000000e+00 3.283599e-06 ; 0.349164 -3.283599e-06 0.000000e+00 1.786750e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 500 + CB_Lyso_62 O_Lyso_64 1 0.000000e+00 2.442888e-06 ; 0.340663 -2.442888e-06 0.000000e+00 2.661522e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 481 501 + CB_Lyso_62 N_Lyso_65 1 0.000000e+00 3.828528e-06 ; 0.353660 -3.828528e-06 0.000000e+00 1.889995e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 481 502 CB_Lyso_62 CA_Lyso_65 1 1.068881e-02 2.522424e-04 ; 0.535568 1.132350e-01 8.574520e-02 9.703050e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 503 CB_Lyso_62 CB_Lyso_65 1 1.153984e-02 1.453175e-04 ; 0.482340 2.290983e-01 5.927706e-01 7.216360e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 504 CB_Lyso_62 CG_Lyso_65 1 4.042518e-03 3.980960e-05 ; 0.462973 1.026257e-01 5.611498e-02 7.788232e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 505 CB_Lyso_62 CD_Lyso_65 1 6.800944e-03 7.433178e-05 ; 0.471087 1.555621e-01 1.410196e-01 7.067262e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 506 CB_Lyso_62 CE_Lyso_65 1 2.362502e-03 1.282066e-05 ; 0.419202 1.088363e-01 6.915331e-02 8.516687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 507 CB_Lyso_62 NZ_Lyso_65 1 2.203288e-03 1.631619e-05 ; 0.441494 7.438131e-02 2.379218e-02 5.686325e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 481 508 - CB_Lyso_62 CB_Lyso_66 1 0.000000e+00 1.586950e-05 ; 0.398150 -1.586950e-05 1.200557e-03 5.572025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 513 CB_Lyso_62 CG_Lyso_66 1 2.047775e-02 4.089397e-04 ; 0.520870 2.563571e-01 4.356925e-01 3.139140e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 514 CB_Lyso_62 CD1_Lyso_66 1 8.890419e-03 1.100595e-04 ; 0.480969 1.795383e-01 7.304368e-02 2.307737e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 515 CB_Lyso_62 CD2_Lyso_66 1 8.890419e-03 1.100595e-04 ; 0.480969 1.795383e-01 7.304368e-02 2.307737e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 516 CG_Lyso_62 O_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.928493e-01 9.719470e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 487 CG_Lyso_62 N_Lyso_63 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.999761e-01 9.894675e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 488 CG_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.075289e-04 ; 0.521811 -4.075289e-04 6.386316e-01 8.086881e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 489 + CG_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.002717e-05 ; 0.383205 -1.002717e-05 0.000000e+00 1.198762e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 490 + CG_Lyso_62 O_Lyso_63 1 0.000000e+00 3.456718e-06 ; 0.350662 -3.456718e-06 0.000000e+00 1.836867e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 492 + CG_Lyso_62 N_Lyso_64 1 0.000000e+00 3.319563e-06 ; 0.349481 -3.319563e-06 0.000000e+00 5.396422e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 493 + CG_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.709904e-05 ; 0.416306 -2.709904e-05 0.000000e+00 1.035419e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 494 + CG_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.338061e-05 ; 0.392530 -1.338061e-05 0.000000e+00 5.588447e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 495 + CG_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.681460e-05 ; 0.400074 -1.681460e-05 0.000000e+00 6.329999e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 496 + CG_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.921878e-06 ; 0.354371 -3.921878e-06 0.000000e+00 1.966962e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 497 + CG_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.428765e-06 ; 0.325772 -1.428765e-06 0.000000e+00 9.886578e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 482 498 + CG_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.428765e-06 ; 0.325772 -1.428765e-06 0.000000e+00 9.886578e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 482 499 + CG_Lyso_62 C_Lyso_64 1 0.000000e+00 3.335440e-06 ; 0.349620 -3.335440e-06 0.000000e+00 1.418790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 500 + CG_Lyso_62 O_Lyso_64 1 0.000000e+00 3.620085e-06 ; 0.352014 -3.620085e-06 0.000000e+00 2.115960e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 501 + CG_Lyso_62 N_Lyso_65 1 0.000000e+00 3.760675e-06 ; 0.353133 -3.760675e-06 0.000000e+00 1.675000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 502 + CG_Lyso_62 CA_Lyso_65 1 0.000000e+00 1.310960e-05 ; 0.391861 -1.310960e-05 0.000000e+00 8.369300e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 503 CG_Lyso_62 CB_Lyso_65 1 9.113642e-03 1.338349e-04 ; 0.494857 1.551510e-01 1.459168e-01 7.370765e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 504 CG_Lyso_62 CG_Lyso_65 1 3.805588e-03 4.385040e-05 ; 0.475253 8.256764e-02 4.044064e-02 8.256625e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 505 CG_Lyso_62 CD_Lyso_65 1 6.270682e-03 5.905390e-05 ; 0.459539 1.664643e-01 2.088412e-01 8.485532e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 506 CG_Lyso_62 CE_Lyso_65 1 1.459517e-03 4.305176e-06 ; 0.378701 1.236993e-01 1.087315e-01 1.006013e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 507 CG_Lyso_62 NZ_Lyso_65 1 1.404993e-03 4.393668e-06 ; 0.382407 1.123211e-01 6.390513e-02 7.359890e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 482 508 - CG_Lyso_62 CG_Lyso_66 1 0.000000e+00 4.537097e-05 ; 0.434575 -4.537097e-05 2.881950e-04 4.683062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 514 - CG_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.637456e-05 ; 0.399191 -1.637456e-05 2.395100e-04 3.773555e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 515 - CG_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.637456e-05 ; 0.399191 -1.637456e-05 2.395100e-04 3.773555e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 516 + CG_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.754519e-05 ; 0.427772 -3.754519e-05 2.881950e-04 4.683062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 514 + CG_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.312012e-05 ; 0.391888 -1.312012e-05 0.000000e+00 3.575593e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 515 + CG_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.312012e-05 ; 0.391888 -1.312012e-05 0.000000e+00 3.575593e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 516 + CG_Lyso_62 CZ_Lyso_67 1 0.000000e+00 6.375666e-06 ; 0.369015 -6.375666e-06 0.000000e+00 1.504312e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 527 CD_Lyso_62 C_Lyso_62 1 0.000000e+00 3.956422e-05 ; 0.429644 -3.956422e-05 1.265712e-01 7.226867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 486 + CD_Lyso_62 O_Lyso_62 1 0.000000e+00 7.857322e-07 ; 0.309937 -7.857322e-07 0.000000e+00 1.233618e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 487 + CD_Lyso_62 N_Lyso_63 1 0.000000e+00 1.474399e-06 ; 0.326626 -1.474399e-06 0.000000e+00 1.016131e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 483 488 + CD_Lyso_62 CA_Lyso_63 1 0.000000e+00 8.964412e-06 ; 0.379644 -8.964412e-06 0.000000e+00 6.909635e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 489 + CD_Lyso_62 CB_Lyso_63 1 0.000000e+00 5.589392e-06 ; 0.364990 -5.589392e-06 0.000000e+00 4.760325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 490 + CD_Lyso_62 C_Lyso_63 1 0.000000e+00 8.027587e-07 ; 0.310491 -8.027587e-07 0.000000e+00 6.835730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 491 + CD_Lyso_62 O_Lyso_63 1 0.000000e+00 4.773783e-07 ; 0.297330 -4.773783e-07 0.000000e+00 2.536747e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 492 + CD_Lyso_62 N_Lyso_64 1 0.000000e+00 1.639416e-06 ; 0.329527 -1.639416e-06 0.000000e+00 2.546475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 483 493 + CD_Lyso_62 CA_Lyso_64 1 0.000000e+00 5.730378e-06 ; 0.365748 -5.730378e-06 0.000000e+00 1.287804e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 494 + CD_Lyso_62 CB_Lyso_64 1 0.000000e+00 3.352213e-06 ; 0.349766 -3.352213e-06 0.000000e+00 1.574611e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 495 + CD_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.267249e-06 ; 0.356872 -4.267249e-06 0.000000e+00 2.225820e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 496 + CD_Lyso_62 CD_Lyso_64 1 0.000000e+00 1.069720e-06 ; 0.318009 -1.069720e-06 0.000000e+00 9.006607e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 497 + CD_Lyso_62 OE1_Lyso_64 1 0.000000e+00 2.968808e-07 ; 0.285791 -2.968808e-07 0.000000e+00 5.835457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 483 498 + CD_Lyso_62 OE2_Lyso_64 1 0.000000e+00 2.968808e-07 ; 0.285791 -2.968808e-07 0.000000e+00 5.835457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 483 499 + CD_Lyso_62 C_Lyso_64 1 0.000000e+00 2.807618e-06 ; 0.344637 -2.807618e-06 0.000000e+00 2.438990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 500 + CD_Lyso_62 O_Lyso_64 1 0.000000e+00 5.345921e-07 ; 0.300148 -5.345921e-07 0.000000e+00 8.465460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 501 + CD_Lyso_62 CA_Lyso_65 1 0.000000e+00 1.528269e-05 ; 0.396902 -1.528269e-05 0.000000e+00 4.408347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 503 + CD_Lyso_62 CB_Lyso_65 1 0.000000e+00 7.473100e-06 ; 0.373931 -7.473100e-06 0.000000e+00 4.673470e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 504 + CD_Lyso_62 CG_Lyso_65 1 0.000000e+00 7.632394e-06 ; 0.374589 -7.632394e-06 0.000000e+00 5.509315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 505 + CD_Lyso_62 CD_Lyso_65 1 0.000000e+00 4.721454e-06 ; 0.359893 -4.721454e-06 0.000000e+00 7.803232e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 506 CD_Lyso_62 CE_Lyso_65 1 0.000000e+00 3.916088e-05 ; 0.429277 -3.916088e-05 7.404352e-03 8.832600e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 507 CD_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.382101e-06 ; 0.324872 -1.382101e-06 2.714405e-03 7.362495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 483 508 + CD_Lyso_62 CG_Lyso_66 1 0.000000e+00 1.550911e-05 ; 0.397389 -1.550911e-05 0.000000e+00 4.938192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 514 + CD_Lyso_62 CD1_Lyso_66 1 0.000000e+00 5.519049e-06 ; 0.364604 -5.519049e-06 0.000000e+00 4.318627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 515 + CD_Lyso_62 CD2_Lyso_66 1 0.000000e+00 5.519049e-06 ; 0.364604 -5.519049e-06 0.000000e+00 4.318627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 516 + CD_Lyso_62 CZ_Lyso_67 1 0.000000e+00 2.661706e-06 ; 0.343107 -2.661706e-06 0.000000e+00 1.689135e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 527 OE1_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 484 OE1_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 485 - OE1_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 487 - OE1_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 492 - OE1_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 498 - OE1_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 499 - OE1_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 501 - OE1_Lyso_62 CE_Lyso_65 1 0.000000e+00 4.195172e-06 ; 0.356366 -4.195172e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 507 - OE1_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 510 + OE1_Lyso_62 C_Lyso_62 1 0.000000e+00 5.652539e-07 ; 0.301546 -5.652539e-07 0.000000e+00 4.042239e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 486 + OE1_Lyso_62 O_Lyso_62 1 0.000000e+00 3.429361e-06 ; 0.350430 -3.429361e-06 0.000000e+00 1.208976e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 487 + OE1_Lyso_62 N_Lyso_63 1 0.000000e+00 5.464693e-07 ; 0.300698 -5.464693e-07 0.000000e+00 1.506217e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 484 488 + OE1_Lyso_62 CA_Lyso_63 1 0.000000e+00 1.756622e-06 ; 0.331428 -1.756622e-06 0.000000e+00 1.096116e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 489 + OE1_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.250252e-06 ; 0.322169 -1.250252e-06 0.000000e+00 1.718502e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 490 + OE1_Lyso_62 C_Lyso_63 1 0.000000e+00 7.248425e-07 ; 0.307860 -7.248425e-07 0.000000e+00 2.477180e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 491 + OE1_Lyso_62 O_Lyso_63 1 0.000000e+00 4.923354e-06 ; 0.361151 -4.923354e-06 0.000000e+00 4.604901e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 492 + OE1_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.960330e-06 ; 0.354659 -3.960330e-06 0.000000e+00 4.614192e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 494 + OE1_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.204053e-06 ; 0.321159 -1.204053e-06 0.000000e+00 7.450660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 495 + OE1_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.899742e-06 ; 0.333599 -1.899742e-06 0.000000e+00 1.045433e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 496 + OE1_Lyso_62 CD_Lyso_64 1 0.000000e+00 2.803557e-07 ; 0.284430 -2.803557e-07 0.000000e+00 5.598697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 497 + OE1_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 484 498 + OE1_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 484 499 + OE1_Lyso_62 O_Lyso_64 1 0.000000e+00 4.815657e-06 ; 0.360486 -4.815657e-06 0.000000e+00 1.753459e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 501 + OE1_Lyso_62 CA_Lyso_65 1 0.000000e+00 3.713177e-06 ; 0.352760 -3.713177e-06 0.000000e+00 2.852520e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 503 + OE1_Lyso_62 CB_Lyso_65 1 0.000000e+00 1.796510e-06 ; 0.332049 -1.796510e-06 0.000000e+00 2.790702e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 504 + OE1_Lyso_62 CG_Lyso_65 1 0.000000e+00 1.855647e-06 ; 0.332947 -1.855647e-06 0.000000e+00 3.537490e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 505 + OE1_Lyso_62 CD_Lyso_65 1 0.000000e+00 1.943953e-06 ; 0.334239 -1.943953e-06 0.000000e+00 5.040480e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 506 + OE1_Lyso_62 CE_Lyso_65 1 0.000000e+00 2.756025e-06 ; 0.344104 -2.756025e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 507 + OE1_Lyso_62 NZ_Lyso_65 1 0.000000e+00 7.923853e-07 ; 0.310154 -7.923853e-07 0.000000e+00 4.810800e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 484 508 + OE1_Lyso_62 O_Lyso_65 1 0.000000e+00 2.440365e-06 ; 0.340634 -2.440365e-06 0.000000e+00 1.487815e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 510 + OE1_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.808721e-06 ; 0.353507 -3.808721e-06 0.000000e+00 3.435360e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 514 + OE1_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 515 + OE1_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 516 OE1_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 518 OE1_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 529 OE1_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 534 @@ -33610,13 +37455,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_62 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 1283 OE1_Lyso_62 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 1284 OE2_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 485 - OE2_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 487 - OE2_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 492 - OE2_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 498 - OE2_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 499 - OE2_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 501 - OE2_Lyso_62 CE_Lyso_65 1 0.000000e+00 4.195172e-06 ; 0.356366 -4.195172e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 507 - OE2_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 510 + OE2_Lyso_62 C_Lyso_62 1 0.000000e+00 5.652539e-07 ; 0.301546 -5.652539e-07 0.000000e+00 4.042239e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 486 + OE2_Lyso_62 O_Lyso_62 1 0.000000e+00 3.429361e-06 ; 0.350430 -3.429361e-06 0.000000e+00 1.208976e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 487 + OE2_Lyso_62 N_Lyso_63 1 0.000000e+00 5.464693e-07 ; 0.300698 -5.464693e-07 0.000000e+00 1.506217e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 485 488 + OE2_Lyso_62 CA_Lyso_63 1 0.000000e+00 1.756622e-06 ; 0.331428 -1.756622e-06 0.000000e+00 1.096116e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 489 + OE2_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.250252e-06 ; 0.322169 -1.250252e-06 0.000000e+00 1.718502e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 490 + OE2_Lyso_62 C_Lyso_63 1 0.000000e+00 7.248425e-07 ; 0.307860 -7.248425e-07 0.000000e+00 2.477180e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 491 + OE2_Lyso_62 O_Lyso_63 1 0.000000e+00 4.923354e-06 ; 0.361151 -4.923354e-06 0.000000e+00 4.604901e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 492 + OE2_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.960330e-06 ; 0.354659 -3.960330e-06 0.000000e+00 4.614192e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 494 + OE2_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.204053e-06 ; 0.321159 -1.204053e-06 0.000000e+00 7.450660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 495 + OE2_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.899742e-06 ; 0.333599 -1.899742e-06 0.000000e+00 1.045433e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 496 + OE2_Lyso_62 CD_Lyso_64 1 0.000000e+00 2.803557e-07 ; 0.284430 -2.803557e-07 0.000000e+00 5.598697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 497 + OE2_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 485 498 + OE2_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 485 499 + OE2_Lyso_62 O_Lyso_64 1 0.000000e+00 4.815657e-06 ; 0.360486 -4.815657e-06 0.000000e+00 1.753459e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 501 + OE2_Lyso_62 CA_Lyso_65 1 0.000000e+00 3.713177e-06 ; 0.352760 -3.713177e-06 0.000000e+00 2.852520e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 503 + OE2_Lyso_62 CB_Lyso_65 1 0.000000e+00 1.796510e-06 ; 0.332049 -1.796510e-06 0.000000e+00 2.790702e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 504 + OE2_Lyso_62 CG_Lyso_65 1 0.000000e+00 1.855647e-06 ; 0.332947 -1.855647e-06 0.000000e+00 3.537490e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 505 + OE2_Lyso_62 CD_Lyso_65 1 0.000000e+00 1.943953e-06 ; 0.334239 -1.943953e-06 0.000000e+00 5.040480e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 506 + OE2_Lyso_62 CE_Lyso_65 1 0.000000e+00 2.756025e-06 ; 0.344104 -2.756025e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 507 + OE2_Lyso_62 NZ_Lyso_65 1 0.000000e+00 7.923853e-07 ; 0.310154 -7.923853e-07 0.000000e+00 4.810800e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 485 508 + OE2_Lyso_62 O_Lyso_65 1 0.000000e+00 2.440365e-06 ; 0.340634 -2.440365e-06 0.000000e+00 1.487815e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 510 + OE2_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.808721e-06 ; 0.353507 -3.808721e-06 0.000000e+00 3.435360e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 514 + OE2_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 515 + OE2_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 516 OE2_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 518 OE2_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 529 OE2_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 534 @@ -33747,15 +37609,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_62 N_Lyso_64 1 0.000000e+00 1.057529e-06 ; 0.317705 -1.057529e-06 9.999964e-01 9.162234e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 493 C_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.893264e-06 ; 0.354155 -3.893264e-06 1.000000e+00 7.246573e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 494 C_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.277617e-05 ; 0.391021 -1.277617e-05 5.900805e-01 1.694885e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 495 - C_Lyso_62 CG_Lyso_64 1 0.000000e+00 6.588171e-06 ; 0.370024 -6.588171e-06 5.347500e-04 1.528190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 496 + C_Lyso_62 CG_Lyso_64 1 0.000000e+00 5.628551e-06 ; 0.365202 -5.628551e-06 5.347500e-04 1.528190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 496 + C_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.090031e-06 ; 0.347400 -3.090031e-06 0.000000e+00 4.966042e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 497 + C_Lyso_62 OE1_Lyso_64 1 0.000000e+00 6.949512e-07 ; 0.306782 -6.949512e-07 0.000000e+00 1.849607e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 486 498 + C_Lyso_62 OE2_Lyso_64 1 0.000000e+00 6.949512e-07 ; 0.306782 -6.949512e-07 0.000000e+00 1.849607e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 486 499 C_Lyso_62 C_Lyso_64 1 3.197074e-03 1.398313e-05 ; 0.404398 1.827431e-01 9.909714e-01 2.943620e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 500 + C_Lyso_62 O_Lyso_64 1 0.000000e+00 4.624897e-07 ; 0.296546 -4.624897e-07 0.000000e+00 2.334195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 486 501 C_Lyso_62 N_Lyso_65 1 1.789437e-03 2.583948e-06 ; 0.336198 3.098055e-01 9.999863e-01 2.576075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 502 C_Lyso_62 CA_Lyso_65 1 4.719155e-03 1.924925e-05 ; 0.399722 2.892375e-01 1.000000e+00 3.826925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 503 C_Lyso_62 CB_Lyso_65 1 3.308190e-03 9.309536e-06 ; 0.375742 2.938954e-01 9.994792e-01 3.497020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 504 C_Lyso_62 CG_Lyso_65 1 4.151584e-03 1.883717e-05 ; 0.406881 2.287453e-01 3.087815e-01 3.784717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 505 C_Lyso_62 CD_Lyso_65 1 6.494672e-03 5.062891e-05 ; 0.445287 2.082840e-01 1.053468e-01 1.914247e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 506 C_Lyso_62 CE_Lyso_65 1 3.759493e-03 2.483928e-05 ; 0.433180 1.422524e-01 4.054825e-02 2.625265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 507 - C_Lyso_62 NZ_Lyso_65 1 0.000000e+00 3.070854e-06 ; 0.347220 -3.070854e-06 6.367025e-04 2.098510e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 486 508 + C_Lyso_62 NZ_Lyso_65 1 0.000000e+00 2.746621e-06 ; 0.344006 -2.746621e-06 6.367025e-04 2.098510e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 486 508 C_Lyso_62 C_Lyso_65 1 7.734083e-03 4.731631e-05 ; 0.427662 3.160435e-01 6.306612e-01 5.013500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 509 C_Lyso_62 N_Lyso_66 1 3.560709e-03 9.335719e-06 ; 0.371337 3.395199e-01 9.908035e-01 4.864000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 511 C_Lyso_62 CA_Lyso_66 1 1.230376e-02 1.116144e-04 ; 0.456682 3.390748e-01 9.823548e-01 6.934500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 512 @@ -33770,8 +37636,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 N_Lyso_64 1 0.000000e+00 1.942816e-06 ; 0.334223 -1.942816e-06 9.999883e-01 5.784630e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 493 O_Lyso_62 CA_Lyso_64 1 0.000000e+00 4.255162e-06 ; 0.356788 -4.255162e-06 9.997100e-01 4.395788e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 487 494 O_Lyso_62 CB_Lyso_64 1 0.000000e+00 2.088692e-06 ; 0.336245 -2.088692e-06 2.499632e-03 1.749372e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 495 - O_Lyso_62 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 498 - O_Lyso_62 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 499 + O_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.308502e-06 ; 0.357158 -4.308502e-06 0.000000e+00 1.732156e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 496 + O_Lyso_62 CD_Lyso_64 1 0.000000e+00 4.916327e-07 ; 0.298060 -4.916327e-07 0.000000e+00 2.453363e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 497 + O_Lyso_62 OE1_Lyso_64 1 0.000000e+00 4.996527e-06 ; 0.361595 -4.996527e-06 0.000000e+00 4.593147e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 487 498 + O_Lyso_62 OE2_Lyso_64 1 0.000000e+00 4.996527e-06 ; 0.361595 -4.996527e-06 0.000000e+00 4.593147e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 487 499 O_Lyso_62 C_Lyso_64 1 1.630980e-03 3.401281e-06 ; 0.357437 1.955215e-01 9.567070e-01 2.222343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 500 O_Lyso_62 O_Lyso_64 1 2.411337e-03 1.557473e-05 ; 0.431546 9.333305e-02 4.491675e-01 7.454639e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 487 501 O_Lyso_62 N_Lyso_65 1 5.144626e-04 2.399750e-07 ; 0.278485 2.757285e-01 9.998992e-01 4.962505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 502 @@ -33780,7 +37648,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 CG_Lyso_65 1 1.241813e-03 1.644279e-06 ; 0.331375 2.344643e-01 6.481152e-01 7.116077e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 505 O_Lyso_62 CD_Lyso_65 1 1.674678e-03 4.416322e-06 ; 0.371696 1.587602e-01 8.646258e-02 4.074490e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 506 O_Lyso_62 CE_Lyso_65 1 1.291391e-03 5.150363e-06 ; 0.398226 8.095013e-02 2.394002e-02 5.042275e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 507 - O_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.405549e-06 ; 0.325327 -1.405549e-06 3.894250e-05 3.808532e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 487 508 + O_Lyso_62 NZ_Lyso_65 1 0.000000e+00 9.493560e-07 ; 0.314861 -9.493560e-07 3.894250e-05 3.808532e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 487 508 O_Lyso_62 C_Lyso_65 1 1.871459e-03 2.576394e-06 ; 0.333533 3.398509e-01 9.971347e-01 5.839150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 509 O_Lyso_62 O_Lyso_65 1 6.352412e-03 4.235720e-05 ; 0.433842 2.381716e-01 4.613307e-01 4.716487e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 487 510 O_Lyso_62 N_Lyso_66 1 4.239565e-04 1.321611e-07 ; 0.260394 3.400000e-01 1.000000e+00 1.194225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 511 @@ -33789,7 +37657,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 CG_Lyso_66 1 1.435491e-03 1.535105e-06 ; 0.319784 3.355854e-01 9.837560e-01 1.543155e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 487 514 O_Lyso_62 CD1_Lyso_66 1 2.134232e-03 3.529845e-06 ; 0.343890 3.226023e-01 7.154973e-01 1.130655e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 487 515 O_Lyso_62 CD2_Lyso_66 1 2.134232e-03 3.529845e-06 ; 0.343890 3.226023e-01 7.154973e-01 1.130655e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 487 516 - O_Lyso_62 C_Lyso_66 1 0.000000e+00 1.226297e-06 ; 0.321650 -1.226297e-06 6.115750e-05 4.996500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 517 O_Lyso_62 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 518 O_Lyso_62 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 529 O_Lyso_62 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 534 @@ -33918,11 +37785,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 1284 N_Lyso_63 CA_Lyso_64 1 0.000000e+00 4.160595e-06 ; 0.356120 -4.160595e-06 1.000000e+00 9.998997e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 494 N_Lyso_63 CB_Lyso_64 1 0.000000e+00 6.009064e-06 ; 0.367198 -6.009064e-06 5.618219e-01 2.095565e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 495 - N_Lyso_63 CG_Lyso_64 1 0.000000e+00 3.762727e-06 ; 0.353149 -3.762727e-06 3.436650e-04 1.237274e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 496 + N_Lyso_63 CG_Lyso_64 1 0.000000e+00 2.957362e-06 ; 0.346132 -2.957362e-06 3.436650e-04 1.237274e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 496 + N_Lyso_63 CD_Lyso_64 1 0.000000e+00 1.560476e-06 ; 0.328174 -1.560476e-06 0.000000e+00 1.808070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 488 497 N_Lyso_63 C_Lyso_64 1 2.500817e-03 1.256143e-05 ; 0.413834 1.244700e-01 3.825571e-01 3.487419e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 488 500 + N_Lyso_63 O_Lyso_64 1 0.000000e+00 2.004196e-07 ; 0.276585 -2.004196e-07 0.000000e+00 1.387989e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 488 501 N_Lyso_63 N_Lyso_65 1 3.774970e-03 1.200341e-05 ; 0.383470 2.967989e-01 7.610851e-01 2.518217e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 488 502 N_Lyso_63 CA_Lyso_65 1 1.332812e-02 1.395211e-04 ; 0.467712 3.183007e-01 6.586572e-01 1.214695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 503 N_Lyso_63 CB_Lyso_65 1 6.034377e-03 4.765502e-05 ; 0.446251 1.910277e-01 5.689085e-02 7.277275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 504 + N_Lyso_63 CE_Lyso_65 1 0.000000e+00 3.739609e-06 ; 0.352968 -3.739609e-06 0.000000e+00 1.613362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 507 + N_Lyso_63 NZ_Lyso_65 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.823107e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 488 508 N_Lyso_63 N_Lyso_66 1 1.314678e-03 5.208776e-06 ; 0.397789 8.295511e-02 7.110220e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 488 511 N_Lyso_63 CA_Lyso_66 1 9.334331e-03 1.069767e-04 ; 0.474826 2.036184e-01 7.248748e-02 1.523000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 512 N_Lyso_63 CB_Lyso_66 1 7.599528e-03 4.938005e-05 ; 0.431977 2.923895e-01 4.000554e-01 3.068225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 513 @@ -33931,14 +37802,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_63 CD2_Lyso_66 1 4.896663e-03 2.565490e-05 ; 0.416753 2.336524e-01 1.291980e-01 6.720200e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 488 516 CA_Lyso_63 CB_Lyso_64 1 0.000000e+00 5.405314e-05 ; 0.440963 -5.405314e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 495 CA_Lyso_63 CG_Lyso_64 1 0.000000e+00 1.536606e-04 ; 0.481076 -1.536606e-04 2.213903e-01 8.650815e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 496 + CA_Lyso_63 CD_Lyso_64 1 0.000000e+00 9.176471e-06 ; 0.380385 -9.176471e-06 0.000000e+00 6.288195e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 497 + CA_Lyso_63 OE1_Lyso_64 1 0.000000e+00 2.243301e-06 ; 0.338252 -2.243301e-06 0.000000e+00 1.157046e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 489 498 + CA_Lyso_63 OE2_Lyso_64 1 0.000000e+00 2.243301e-06 ; 0.338252 -2.243301e-06 0.000000e+00 1.157046e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 489 499 CA_Lyso_63 C_Lyso_64 1 0.000000e+00 9.494210e-06 ; 0.381465 -9.494210e-06 9.999893e-01 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 500 CA_Lyso_63 O_Lyso_64 1 0.000000e+00 5.419617e-05 ; 0.441060 -5.419617e-05 6.907997e-02 6.740373e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 501 CA_Lyso_63 N_Lyso_65 1 0.000000e+00 4.236723e-06 ; 0.356658 -4.236723e-06 9.999609e-01 4.546548e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 502 CA_Lyso_63 CA_Lyso_65 1 0.000000e+00 2.490439e-05 ; 0.413387 -2.490439e-05 1.000000e+00 4.315895e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 503 CA_Lyso_63 CB_Lyso_65 1 8.194726e-03 1.631266e-04 ; 0.520593 1.029163e-01 8.439303e-01 1.164765e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 504 CA_Lyso_63 CG_Lyso_65 1 0.000000e+00 2.780930e-04 ; 0.505455 -2.780930e-04 1.549329e-02 1.374321e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 505 - CA_Lyso_63 CD_Lyso_65 1 0.000000e+00 3.123380e-05 ; 0.421262 -3.123380e-05 1.479075e-04 4.572207e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 506 + CA_Lyso_63 CD_Lyso_65 1 0.000000e+00 2.016441e-05 ; 0.406177 -2.016441e-05 1.479075e-04 4.572207e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 506 + CA_Lyso_63 CE_Lyso_65 1 0.000000e+00 2.205776e-05 ; 0.409226 -2.205776e-05 0.000000e+00 4.865462e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 507 + CA_Lyso_63 NZ_Lyso_65 1 0.000000e+00 9.941202e-06 ; 0.382930 -9.941202e-06 0.000000e+00 3.195789e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 489 508 CA_Lyso_63 C_Lyso_65 1 9.011323e-03 1.209356e-04 ; 0.487485 1.678661e-01 7.678509e-01 3.036859e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 509 + CA_Lyso_63 O_Lyso_65 1 0.000000e+00 2.709355e-06 ; 0.343615 -2.709355e-06 0.000000e+00 3.975177e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 510 CA_Lyso_63 N_Lyso_66 1 5.106072e-03 2.402462e-05 ; 0.409350 2.713046e-01 1.000000e+00 5.403992e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 511 CA_Lyso_63 CA_Lyso_66 1 7.578507e-03 6.904478e-05 ; 0.457009 2.079584e-01 9.999971e-01 1.828505e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 512 CA_Lyso_63 CB_Lyso_66 1 3.284730e-03 1.258966e-05 ; 0.395596 2.142523e-01 1.000000e+00 1.619943e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 513 @@ -33946,27 +37823,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_63 CD1_Lyso_66 1 4.947275e-03 2.834684e-05 ; 0.423016 2.158577e-01 7.671463e-01 1.204929e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 489 515 CA_Lyso_63 CD2_Lyso_66 1 4.947275e-03 2.834684e-05 ; 0.423016 2.158577e-01 7.671463e-01 1.204929e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 489 516 CA_Lyso_63 C_Lyso_66 1 1.556878e-02 2.248573e-04 ; 0.493487 2.694898e-01 3.835568e-01 2.146400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 517 + CA_Lyso_63 O_Lyso_66 1 0.000000e+00 4.843320e-06 ; 0.360658 -4.843320e-06 0.000000e+00 4.271037e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 518 CA_Lyso_63 N_Lyso_67 1 1.210638e-02 1.089602e-04 ; 0.456081 3.362794e-01 9.309089e-01 2.230175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 519 CA_Lyso_63 CA_Lyso_67 1 3.512541e-02 9.139533e-04 ; 0.544357 3.374884e-01 9.777727e-01 1.478620e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 520 CA_Lyso_63 CB_Lyso_67 1 2.226002e-02 3.720436e-04 ; 0.505644 3.329641e-01 9.709073e-01 1.601792e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 521 + CA_Lyso_63 CE1_Lyso_67 1 0.000000e+00 1.478680e-05 ; 0.395813 -1.478680e-05 0.000000e+00 3.438127e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 525 + CA_Lyso_63 CE2_Lyso_67 1 0.000000e+00 1.478680e-05 ; 0.395813 -1.478680e-05 0.000000e+00 3.438127e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 526 + CA_Lyso_63 CZ_Lyso_67 1 0.000000e+00 1.540220e-05 ; 0.397160 -1.540220e-05 0.000000e+00 4.680510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 527 CB_Lyso_63 CA_Lyso_64 1 0.000000e+00 2.643729e-05 ; 0.415449 -2.643729e-05 1.000000e+00 9.999952e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 494 CB_Lyso_63 CB_Lyso_64 1 0.000000e+00 1.672945e-05 ; 0.399905 -1.672945e-05 8.495347e-01 4.511270e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 495 CB_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.265395e-05 ; 0.432344 -4.265395e-05 1.042540e-01 1.493162e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 496 - CB_Lyso_63 C_Lyso_64 1 0.000000e+00 5.302683e-06 ; 0.363391 -5.302683e-06 6.349175e-04 5.263462e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 500 + CB_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.050701e-06 ; 0.335731 -2.050701e-06 0.000000e+00 7.750677e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 497 + CB_Lyso_63 OE1_Lyso_64 1 0.000000e+00 1.316937e-06 ; 0.323567 -1.316937e-06 0.000000e+00 2.459132e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 490 498 + CB_Lyso_63 OE2_Lyso_64 1 0.000000e+00 1.316937e-06 ; 0.323567 -1.316937e-06 0.000000e+00 2.459132e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 490 499 + CB_Lyso_63 C_Lyso_64 1 0.000000e+00 4.710687e-06 ; 0.359824 -4.710687e-06 6.349175e-04 5.263462e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 500 + CB_Lyso_63 O_Lyso_64 1 0.000000e+00 1.455219e-06 ; 0.326270 -1.455219e-06 0.000000e+00 2.160915e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 501 + CB_Lyso_63 N_Lyso_65 1 0.000000e+00 2.441624e-06 ; 0.340649 -2.441624e-06 0.000000e+00 1.156858e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 490 502 + CB_Lyso_63 CA_Lyso_65 1 0.000000e+00 1.980215e-05 ; 0.405564 -1.980215e-05 0.000000e+00 1.323161e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 503 + CB_Lyso_63 CB_Lyso_65 1 0.000000e+00 9.042423e-06 ; 0.379918 -9.042423e-06 0.000000e+00 6.377802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 504 + CB_Lyso_63 CG_Lyso_65 1 0.000000e+00 1.279823e-05 ; 0.391077 -1.279823e-05 0.000000e+00 8.209624e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 505 + CB_Lyso_63 CD_Lyso_65 1 0.000000e+00 9.415348e-06 ; 0.381200 -9.415348e-06 0.000000e+00 4.532596e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 506 + CB_Lyso_63 CE_Lyso_65 1 0.000000e+00 1.420663e-05 ; 0.394494 -1.420663e-05 0.000000e+00 5.271691e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 507 + CB_Lyso_63 NZ_Lyso_65 1 0.000000e+00 8.680118e-06 ; 0.378626 -8.680118e-06 0.000000e+00 3.505208e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 490 508 + CB_Lyso_63 C_Lyso_65 1 0.000000e+00 2.856152e-06 ; 0.345129 -2.856152e-06 0.000000e+00 3.040642e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 509 + CB_Lyso_63 O_Lyso_65 1 0.000000e+00 2.092578e-06 ; 0.336297 -2.092578e-06 0.000000e+00 4.375480e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 510 + CB_Lyso_63 N_Lyso_66 1 0.000000e+00 9.409206e-07 ; 0.314627 -9.409206e-07 0.000000e+00 5.913652e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 490 511 CB_Lyso_63 CA_Lyso_66 1 0.000000e+00 2.137960e-04 ; 0.494500 -2.137960e-04 8.087075e-03 2.143753e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 512 CB_Lyso_63 CB_Lyso_66 1 7.113992e-03 8.845442e-05 ; 0.481321 1.430366e-01 2.730767e-01 1.741533e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 513 CB_Lyso_63 CG_Lyso_66 1 6.751979e-03 1.237515e-04 ; 0.513476 9.209830e-02 1.691245e-01 2.874376e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 514 CB_Lyso_63 CD1_Lyso_66 1 3.284609e-03 3.060277e-05 ; 0.458718 8.813465e-02 8.210434e-02 1.506008e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 490 515 CB_Lyso_63 CD2_Lyso_66 1 3.284609e-03 3.060277e-05 ; 0.458718 8.813465e-02 8.210434e-02 1.506008e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 490 516 - CB_Lyso_63 CB_Lyso_67 1 0.000000e+00 1.374099e-05 ; 0.393400 -1.374099e-05 7.685050e-04 2.713337e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 521 + CB_Lyso_63 C_Lyso_66 1 0.000000e+00 5.306920e-06 ; 0.363416 -5.306920e-06 0.000000e+00 3.219682e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 517 + CB_Lyso_63 O_Lyso_66 1 0.000000e+00 1.783064e-06 ; 0.331841 -1.783064e-06 0.000000e+00 4.851302e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 518 + CB_Lyso_63 CA_Lyso_67 1 0.000000e+00 2.608506e-05 ; 0.414985 -2.608506e-05 0.000000e+00 2.751548e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 520 + CB_Lyso_63 CB_Lyso_67 1 0.000000e+00 1.263424e-05 ; 0.390657 -1.263424e-05 7.685050e-04 2.713337e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 521 + CB_Lyso_63 CD1_Lyso_67 1 0.000000e+00 5.261079e-06 ; 0.363153 -5.261079e-06 0.000000e+00 3.021712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 523 + CB_Lyso_63 CD2_Lyso_67 1 0.000000e+00 5.261079e-06 ; 0.363153 -5.261079e-06 0.000000e+00 3.021712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 524 + CB_Lyso_63 CE1_Lyso_67 1 0.000000e+00 5.188003e-06 ; 0.362730 -5.188003e-06 0.000000e+00 6.039272e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 525 + CB_Lyso_63 CE2_Lyso_67 1 0.000000e+00 5.188003e-06 ; 0.362730 -5.188003e-06 0.000000e+00 6.039272e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 526 + CB_Lyso_63 CZ_Lyso_67 1 0.000000e+00 7.109713e-06 ; 0.372381 -7.109713e-06 0.000000e+00 7.311072e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 527 + CB_Lyso_63 ND2_Lyso_68 1 0.000000e+00 5.059364e-06 ; 0.361972 -5.059364e-06 0.000000e+00 2.292955e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 490 535 C_Lyso_63 CG_Lyso_64 1 0.000000e+00 7.479438e-05 ; 0.453060 -7.479438e-05 9.999393e-01 9.996070e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 496 - C_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.710224e-06 ; 0.343624 -2.710224e-06 6.898850e-04 1.467867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 497 + C_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.417703e-06 ; 0.340369 -2.417703e-06 6.898850e-04 1.467867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 497 + C_Lyso_63 OE1_Lyso_64 1 0.000000e+00 5.402224e-07 ; 0.300410 -5.402224e-07 0.000000e+00 1.777193e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 491 498 + C_Lyso_63 OE2_Lyso_64 1 0.000000e+00 5.402224e-07 ; 0.300410 -5.402224e-07 0.000000e+00 1.777193e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 491 499 C_Lyso_63 O_Lyso_64 1 0.000000e+00 5.002489e-06 ; 0.361631 -5.002489e-06 9.999777e-01 8.961317e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 501 C_Lyso_63 N_Lyso_65 1 0.000000e+00 1.131348e-06 ; 0.319497 -1.131348e-06 1.000000e+00 9.379490e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 502 C_Lyso_63 CA_Lyso_65 1 0.000000e+00 4.551403e-06 ; 0.358794 -4.551403e-06 9.999989e-01 7.386950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 503 C_Lyso_63 CB_Lyso_65 1 0.000000e+00 1.357181e-05 ; 0.392995 -1.357181e-05 5.248057e-01 1.720879e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 504 - C_Lyso_63 CG_Lyso_65 1 0.000000e+00 6.060013e-06 ; 0.367457 -6.060013e-06 9.801000e-04 1.645190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 505 + C_Lyso_63 CG_Lyso_65 1 0.000000e+00 5.686938e-06 ; 0.365516 -5.686938e-06 9.801000e-04 1.645190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 505 + C_Lyso_63 CD_Lyso_65 1 0.000000e+00 3.622034e-06 ; 0.352030 -3.622034e-06 0.000000e+00 2.897302e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 506 + C_Lyso_63 CE_Lyso_65 1 0.000000e+00 3.341552e-06 ; 0.349673 -3.341552e-06 0.000000e+00 2.138130e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 507 + C_Lyso_63 NZ_Lyso_65 1 0.000000e+00 1.579284e-06 ; 0.328502 -1.579284e-06 0.000000e+00 1.723343e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 491 508 C_Lyso_63 C_Lyso_65 1 3.337106e-03 1.604719e-05 ; 0.410839 1.734926e-01 9.838871e-01 3.491983e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 509 + C_Lyso_63 O_Lyso_65 1 0.000000e+00 5.425231e-07 ; 0.300516 -5.425231e-07 0.000000e+00 2.955620e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 510 C_Lyso_63 N_Lyso_66 1 1.923559e-03 3.312372e-06 ; 0.346209 2.792619e-01 9.999605e-01 4.636592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 511 C_Lyso_63 CA_Lyso_66 1 4.634863e-03 2.061594e-05 ; 0.405534 2.605017e-01 1.000000e+00 6.652652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 512 C_Lyso_63 CB_Lyso_66 1 3.473933e-03 1.123913e-05 ; 0.384579 2.684417e-01 9.999837e-01 5.709957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 513 @@ -33974,22 +37884,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_63 CD1_Lyso_66 1 5.242769e-03 3.990118e-05 ; 0.443511 1.722169e-01 9.938501e-02 3.615007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 491 515 C_Lyso_63 CD2_Lyso_66 1 5.242769e-03 3.990118e-05 ; 0.443511 1.722169e-01 9.938501e-02 3.615007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 491 516 C_Lyso_63 C_Lyso_66 1 7.829784e-03 4.683296e-05 ; 0.426056 3.272563e-01 7.825304e-01 3.960800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 517 + C_Lyso_63 O_Lyso_66 1 0.000000e+00 8.322921e-07 ; 0.311427 -8.322921e-07 0.000000e+00 1.503175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 518 C_Lyso_63 N_Lyso_67 1 2.948033e-03 6.390372e-06 ; 0.359748 3.399998e-01 9.999970e-01 6.959750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 519 C_Lyso_63 CA_Lyso_67 1 9.343129e-03 6.418686e-05 ; 0.436006 3.399997e-01 9.999948e-01 2.760500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 520 C_Lyso_63 CB_Lyso_67 1 4.614337e-03 1.565596e-05 ; 0.387640 3.400000e-01 1.000000e+00 4.586225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 521 - C_Lyso_63 CG_Lyso_67 1 0.000000e+00 3.175308e-06 ; 0.348189 -3.175308e-06 3.372900e-04 5.041250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 522 - C_Lyso_63 CD1_Lyso_67 1 0.000000e+00 3.019143e-06 ; 0.346729 -3.019143e-06 4.997575e-04 1.970800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 523 - C_Lyso_63 CD2_Lyso_67 1 0.000000e+00 3.019143e-06 ; 0.346729 -3.019143e-06 4.997575e-04 1.970800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 524 O_Lyso_63 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 492 O_Lyso_63 CB_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999811e-01 9.999524e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 495 O_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.203595e-02 6.446550e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 496 - O_Lyso_63 OE1_Lyso_64 1 0.000000e+00 5.299944e-06 ; 0.363376 -5.299944e-06 4.980225e-04 7.123868e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 498 - O_Lyso_63 OE2_Lyso_64 1 0.000000e+00 5.299944e-06 ; 0.363376 -5.299944e-06 4.980225e-04 7.123868e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 499 + O_Lyso_63 CD_Lyso_64 1 0.000000e+00 7.000518e-07 ; 0.306969 -7.000518e-07 0.000000e+00 4.381161e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 497 + O_Lyso_63 OE1_Lyso_64 1 0.000000e+00 4.856971e-06 ; 0.360742 -4.856971e-06 4.189100e-04 6.852597e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 498 + O_Lyso_63 OE2_Lyso_64 1 0.000000e+00 4.856971e-06 ; 0.360742 -4.856971e-06 4.189100e-04 6.852597e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 499 O_Lyso_63 C_Lyso_64 1 0.000000e+00 6.381349e-07 ; 0.304609 -6.381349e-07 1.000000e+00 9.807722e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 500 O_Lyso_63 O_Lyso_64 1 0.000000e+00 3.490678e-06 ; 0.350948 -3.490678e-06 9.999827e-01 8.649374e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 492 501 O_Lyso_63 N_Lyso_65 1 0.000000e+00 2.704255e-06 ; 0.343561 -2.704255e-06 9.996037e-01 5.856164e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 492 502 O_Lyso_63 CA_Lyso_65 1 0.000000e+00 5.596984e-06 ; 0.365031 -5.596984e-06 9.975537e-01 4.300139e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 492 503 - O_Lyso_63 CB_Lyso_65 1 0.000000e+00 2.616484e-06 ; 0.342618 -2.616484e-06 3.776550e-04 1.646567e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 504 + O_Lyso_63 CB_Lyso_65 1 0.000000e+00 2.203946e-06 ; 0.337754 -2.203946e-06 3.776550e-04 1.646567e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 504 + O_Lyso_63 CG_Lyso_65 1 0.000000e+00 4.273255e-06 ; 0.356914 -4.273255e-06 0.000000e+00 1.729956e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 505 + O_Lyso_63 CD_Lyso_65 1 0.000000e+00 2.380456e-06 ; 0.339929 -2.380456e-06 0.000000e+00 5.583678e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 506 + O_Lyso_63 CE_Lyso_65 1 0.000000e+00 2.971763e-06 ; 0.346272 -2.971763e-06 0.000000e+00 4.054668e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 507 + O_Lyso_63 NZ_Lyso_65 1 0.000000e+00 3.619358e-06 ; 0.352008 -3.619358e-06 0.000000e+00 2.833213e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 492 508 O_Lyso_63 C_Lyso_65 1 1.945132e-03 4.801518e-06 ; 0.367625 1.969970e-01 8.723677e-01 1.969706e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 509 O_Lyso_63 O_Lyso_65 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.524744e-01 7.853444e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 492 510 O_Lyso_63 N_Lyso_66 1 6.714431e-04 4.131588e-07 ; 0.291643 2.727982e-01 9.984064e-01 5.242527e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 492 511 @@ -34004,9 +37917,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_63 CA_Lyso_67 1 1.814758e-03 2.421580e-06 ; 0.331803 3.400000e-01 1.000000e+00 4.327700e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 492 520 O_Lyso_63 CB_Lyso_67 1 8.467127e-04 5.271489e-07 ; 0.292213 3.400000e-01 1.000000e+00 7.651825e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 521 O_Lyso_63 CG_Lyso_67 1 3.108792e-03 1.177323e-05 ; 0.394806 2.052238e-01 7.476169e-02 2.717500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 522 - O_Lyso_63 CD1_Lyso_67 1 0.000000e+00 1.053881e-06 ; 0.317614 -1.053881e-06 2.392600e-04 5.891700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 523 - O_Lyso_63 CD2_Lyso_67 1 0.000000e+00 1.053881e-06 ; 0.317614 -1.053881e-06 2.392600e-04 5.891700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 524 - O_Lyso_63 C_Lyso_67 1 0.000000e+00 9.885495e-07 ; 0.315924 -9.885495e-07 4.011900e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 528 O_Lyso_63 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 529 O_Lyso_63 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 534 O_Lyso_63 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 537 @@ -34133,42 +38043,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_63 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 492 1283 O_Lyso_63 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 492 1284 N_Lyso_64 CD_Lyso_64 1 0.000000e+00 2.477977e-05 ; 0.413214 -2.477977e-05 1.481899e-01 6.956737e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 497 - N_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.565024e-06 ; 0.328254 -1.565024e-06 1.264212e-03 3.869515e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 498 - N_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.565024e-06 ; 0.328254 -1.565024e-06 1.264212e-03 3.869515e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 499 + N_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.479820e-06 ; 0.326726 -1.479820e-06 1.791500e-05 3.822762e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 498 + N_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.479820e-06 ; 0.326726 -1.479820e-06 1.791500e-05 3.822762e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 499 N_Lyso_64 CA_Lyso_65 1 0.000000e+00 4.312740e-06 ; 0.357187 -4.312740e-06 9.999854e-01 9.999309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 503 N_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.468953e-06 ; 0.364328 -5.468953e-06 5.931468e-01 2.287157e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 504 - N_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.464455e-06 ; 0.350727 -3.464455e-06 5.819625e-04 1.357294e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 505 + N_Lyso_64 CG_Lyso_65 1 0.000000e+00 2.955053e-06 ; 0.346110 -2.955053e-06 5.819625e-04 1.357294e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 505 + N_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.304941e-06 ; 0.323320 -1.304941e-06 0.000000e+00 7.243165e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 506 + N_Lyso_64 CE_Lyso_65 1 0.000000e+00 4.122399e-06 ; 0.355846 -4.122399e-06 0.000000e+00 3.188625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 507 + N_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.729630e-06 ; 0.331001 -1.729630e-06 0.000000e+00 3.779370e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 493 508 N_Lyso_64 C_Lyso_65 1 2.059635e-03 1.033432e-05 ; 0.413760 1.026216e-01 3.767326e-01 5.229109e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 509 + N_Lyso_64 O_Lyso_65 1 0.000000e+00 2.444222e-07 ; 0.281198 -2.444222e-07 0.000000e+00 2.299027e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 493 510 N_Lyso_64 N_Lyso_66 1 3.115284e-03 1.020866e-05 ; 0.385400 2.376658e-01 6.839822e-01 7.061202e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 493 511 N_Lyso_64 CA_Lyso_66 1 1.085719e-02 1.135395e-04 ; 0.467633 2.595543e-01 6.597567e-01 4.469882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 512 N_Lyso_64 CB_Lyso_66 1 4.721200e-03 3.692069e-05 ; 0.445522 1.509298e-01 4.098948e-02 2.245722e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 513 - N_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.698031e-05 ; 0.400401 -1.698031e-05 1.605000e-06 5.412503e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 514 + N_Lyso_64 CG_Lyso_66 1 0.000000e+00 9.107308e-06 ; 0.380145 -9.107308e-06 1.605000e-06 5.412503e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 514 N_Lyso_64 N_Lyso_67 1 3.377304e-03 1.305013e-05 ; 0.396133 2.185071e-01 9.653551e-02 2.840000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 493 519 N_Lyso_64 CA_Lyso_67 1 1.318354e-02 1.408777e-04 ; 0.469319 3.084340e-01 5.447579e-01 7.197250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 520 N_Lyso_64 CB_Lyso_67 1 6.724822e-03 3.363807e-05 ; 0.413547 3.361015e-01 9.277278e-01 2.172700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 521 - N_Lyso_64 CD1_Lyso_67 1 0.000000e+00 1.752775e-06 ; 0.331368 -1.752775e-06 4.985975e-04 5.630000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 523 - N_Lyso_64 CD2_Lyso_67 1 0.000000e+00 1.752775e-06 ; 0.331368 -1.752775e-06 4.985975e-04 5.630000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 524 CA_Lyso_64 OE1_Lyso_64 1 0.000000e+00 9.167913e-06 ; 0.380355 -9.167913e-06 9.777663e-01 9.792462e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 494 498 CA_Lyso_64 OE2_Lyso_64 1 0.000000e+00 9.167913e-06 ; 0.380355 -9.167913e-06 9.777663e-01 9.792462e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 494 499 CA_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.358397e-05 ; 0.440642 -5.358397e-05 9.999837e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 504 CA_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.341882e-04 ; 0.475674 -1.341882e-04 2.993042e-01 8.726509e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 505 CA_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.685441e-04 ; 0.484796 -1.685441e-04 2.001723e-02 3.117619e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 506 CA_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.120359e-05 ; 0.407882 -2.120359e-05 1.800795e-03 8.232268e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 507 + CA_Lyso_64 NZ_Lyso_65 1 0.000000e+00 8.203249e-06 ; 0.376847 -8.203249e-06 0.000000e+00 3.608813e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 494 508 CA_Lyso_64 C_Lyso_65 1 0.000000e+00 8.563301e-06 ; 0.378199 -8.563301e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 509 CA_Lyso_64 O_Lyso_65 1 0.000000e+00 4.003084e-05 ; 0.430064 -4.003084e-05 1.622504e-01 6.996619e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 494 510 CA_Lyso_64 N_Lyso_66 1 0.000000e+00 3.807441e-06 ; 0.353497 -3.807441e-06 9.999882e-01 4.338713e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 511 CA_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.064358e-05 ; 0.406973 -2.064358e-05 1.000000e+00 4.077581e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 512 CA_Lyso_64 CB_Lyso_66 1 8.615936e-03 1.726504e-04 ; 0.521168 1.074923e-01 8.423151e-01 1.064546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 513 CA_Lyso_64 CG_Lyso_66 1 0.000000e+00 5.906614e-04 ; 0.538201 -5.906614e-04 4.108351e-02 1.845582e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 514 + CA_Lyso_64 CD1_Lyso_66 1 0.000000e+00 1.541055e-05 ; 0.397178 -1.541055e-05 0.000000e+00 3.197158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 494 515 + CA_Lyso_64 CD2_Lyso_66 1 0.000000e+00 1.541055e-05 ; 0.397178 -1.541055e-05 0.000000e+00 3.197158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 494 516 CA_Lyso_64 C_Lyso_66 1 9.492306e-03 1.114570e-04 ; 0.476748 2.021046e-01 9.382934e-01 1.920243e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 517 + CA_Lyso_64 O_Lyso_66 1 0.000000e+00 2.457582e-06 ; 0.340834 -2.457582e-06 0.000000e+00 2.945038e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 494 518 CA_Lyso_64 N_Lyso_67 1 4.503432e-03 1.594459e-05 ; 0.390402 3.179903e-01 9.999778e-01 2.200665e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 519 CA_Lyso_64 CA_Lyso_67 1 6.320767e-03 4.058042e-05 ; 0.431113 2.461291e-01 9.999683e-01 8.771872e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 520 CA_Lyso_64 CB_Lyso_67 1 2.179128e-03 4.948134e-06 ; 0.362543 2.399187e-01 1.000000e+00 9.885672e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 521 CA_Lyso_64 CG_Lyso_67 1 1.181959e-02 1.043458e-04 ; 0.454617 3.347111e-01 9.032350e-01 1.342047e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 522 CA_Lyso_64 CD1_Lyso_67 1 9.418187e-03 7.762028e-05 ; 0.449436 2.856929e-01 7.653592e-01 3.135725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 523 CA_Lyso_64 CD2_Lyso_67 1 9.418187e-03 7.762028e-05 ; 0.449436 2.856929e-01 7.653592e-01 3.135725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 524 - CA_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.277601e-04 ; 0.497115 -2.277601e-04 5.732825e-03 5.468687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 525 - CA_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.277601e-04 ; 0.497115 -2.277601e-04 5.732825e-03 5.468687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 526 + CA_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.004265e-06 ; 0.376077 -8.004265e-06 0.000000e+00 6.721457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 525 + CA_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.004265e-06 ; 0.376077 -8.004265e-06 0.000000e+00 6.721457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 526 + CA_Lyso_64 CZ_Lyso_67 1 0.000000e+00 8.434672e-06 ; 0.377722 -8.434672e-06 0.000000e+00 6.149732e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 527 CA_Lyso_64 C_Lyso_67 1 1.666937e-02 2.096400e-04 ; 0.482235 3.313633e-01 8.468826e-01 5.614225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 528 CA_Lyso_64 N_Lyso_68 1 1.037052e-02 7.927579e-05 ; 0.443837 3.391568e-01 9.839054e-01 7.632750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 530 CA_Lyso_64 CA_Lyso_68 1 3.339756e-02 8.222826e-04 ; 0.539367 3.391162e-01 9.831369e-01 5.804025e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 531 @@ -34181,19 +38098,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_64 CG_Lyso_65 1 0.000000e+00 5.408113e-05 ; 0.440982 -5.408113e-05 1.557909e-01 1.687734e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 505 CB_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.333420e-05 ; 0.432915 -4.333420e-05 8.856492e-03 3.312478e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 506 CB_Lyso_64 CE_Lyso_65 1 0.000000e+00 6.998849e-06 ; 0.371894 -6.998849e-06 2.438120e-03 1.667281e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 507 - CB_Lyso_64 NZ_Lyso_65 1 0.000000e+00 6.045719e-06 ; 0.367384 -6.045719e-06 9.881250e-04 1.037982e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 495 508 + CB_Lyso_64 NZ_Lyso_65 1 0.000000e+00 5.680708e-06 ; 0.365483 -5.680708e-06 9.881250e-04 1.037982e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 495 508 CB_Lyso_64 C_Lyso_65 1 0.000000e+00 9.910726e-05 ; 0.463812 -9.910726e-05 2.282935e-02 5.421996e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 509 - CB_Lyso_64 CA_Lyso_66 1 0.000000e+00 5.354353e-05 ; 0.440615 -5.354353e-05 4.577500e-06 1.167412e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 512 - CB_Lyso_64 N_Lyso_67 1 0.000000e+00 6.747217e-06 ; 0.370761 -6.747217e-06 7.687500e-06 1.817907e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 519 + CB_Lyso_64 O_Lyso_65 1 0.000000e+00 1.898338e-06 ; 0.333578 -1.898338e-06 0.000000e+00 2.217128e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 510 + CB_Lyso_64 N_Lyso_66 1 0.000000e+00 3.088910e-06 ; 0.347390 -3.088910e-06 0.000000e+00 8.633780e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 511 + CB_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.557444e-05 ; 0.414302 -2.557444e-05 4.577500e-06 1.167412e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 512 + CB_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.168098e-05 ; 0.388112 -1.168098e-05 0.000000e+00 5.971003e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 513 + CB_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.117724e-05 ; 0.421198 -3.117724e-05 0.000000e+00 1.098687e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 514 + CB_Lyso_64 CD1_Lyso_66 1 0.000000e+00 9.469967e-06 ; 0.381384 -9.469967e-06 0.000000e+00 3.176832e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 495 515 + CB_Lyso_64 CD2_Lyso_66 1 0.000000e+00 9.469967e-06 ; 0.381384 -9.469967e-06 0.000000e+00 3.176832e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 495 516 + CB_Lyso_64 C_Lyso_66 1 0.000000e+00 3.127766e-06 ; 0.347752 -3.127766e-06 0.000000e+00 1.863591e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 517 + CB_Lyso_64 O_Lyso_66 1 0.000000e+00 2.147499e-06 ; 0.337024 -2.147499e-06 0.000000e+00 2.924247e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 518 + CB_Lyso_64 N_Lyso_67 1 0.000000e+00 3.806678e-06 ; 0.353491 -3.806678e-06 7.687500e-06 1.817907e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 519 CB_Lyso_64 CA_Lyso_67 1 1.633762e-02 3.576516e-04 ; 0.528906 1.865767e-01 3.550956e-01 9.797802e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 520 CB_Lyso_64 CB_Lyso_67 1 9.097263e-03 8.964010e-05 ; 0.463019 2.308124e-01 8.611292e-01 1.014321e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 521 CB_Lyso_64 CG_Lyso_67 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.669120e-03 2.326255e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 522 CB_Lyso_64 CD1_Lyso_67 1 4.898459e-03 3.847772e-05 ; 0.445853 1.559013e-01 7.469165e-02 3.718855e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 523 CB_Lyso_64 CD2_Lyso_67 1 4.898459e-03 3.847772e-05 ; 0.445853 1.559013e-01 7.469165e-02 3.718855e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 524 - CB_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.907635e-06 ; 0.361054 -4.907635e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 525 - CB_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.907635e-06 ; 0.361054 -4.907635e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 526 - CB_Lyso_64 N_Lyso_68 1 0.000000e+00 6.042556e-06 ; 0.367368 -6.042556e-06 2.135500e-05 1.112275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 530 - CB_Lyso_64 CA_Lyso_68 1 0.000000e+00 3.190667e-05 ; 0.422011 -3.190667e-05 1.413585e-03 7.736625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 531 + CB_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.120133e-06 ; 0.355830 -4.120133e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 525 + CB_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.120133e-06 ; 0.355830 -4.120133e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 526 + CB_Lyso_64 CZ_Lyso_67 1 0.000000e+00 3.275552e-06 ; 0.349092 -3.275552e-06 0.000000e+00 6.729172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 527 + CB_Lyso_64 O_Lyso_67 1 0.000000e+00 2.023956e-06 ; 0.335364 -2.023956e-06 0.000000e+00 1.480232e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 529 CB_Lyso_64 CB_Lyso_68 1 6.278703e-03 9.930009e-05 ; 0.501010 9.924994e-02 9.728782e-03 1.096105e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 532 CB_Lyso_64 CG_Lyso_68 1 8.509427e-03 7.323944e-05 ; 0.452697 2.471700e-01 1.675799e-01 1.111030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 533 CB_Lyso_64 OD1_Lyso_68 1 2.473783e-03 9.678537e-06 ; 0.396955 1.580715e-01 3.045763e-02 1.454445e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 534 @@ -34206,15 +38131,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.169693e-06 ; 0.372642 -7.169693e-06 4.905977e-03 2.492165e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 506 CG_Lyso_64 CE_Lyso_65 1 0.000000e+00 8.571752e-06 ; 0.378230 -8.571752e-06 2.779637e-03 1.686427e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 507 CG_Lyso_64 NZ_Lyso_65 1 0.000000e+00 5.872363e-06 ; 0.366495 -5.872363e-06 1.949845e-03 9.908117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 496 508 - CG_Lyso_64 C_Lyso_65 1 0.000000e+00 9.471151e-06 ; 0.381388 -9.471151e-06 5.773500e-05 2.514272e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 509 + CG_Lyso_64 C_Lyso_65 1 0.000000e+00 6.356545e-06 ; 0.368922 -6.356545e-06 5.773500e-05 2.514272e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 509 + CG_Lyso_64 O_Lyso_65 1 0.000000e+00 3.108311e-06 ; 0.347571 -3.108311e-06 0.000000e+00 1.634003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 496 510 + CG_Lyso_64 N_Lyso_66 1 0.000000e+00 3.347138e-06 ; 0.349722 -3.347138e-06 0.000000e+00 5.127071e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 496 511 + CG_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.641528e-05 ; 0.415421 -2.641528e-05 0.000000e+00 1.106133e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 512 + CG_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.382874e-05 ; 0.393609 -1.382874e-05 0.000000e+00 5.362987e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 513 + CG_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.217577e-05 ; 0.422306 -3.217577e-05 0.000000e+00 1.031346e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 514 + CG_Lyso_64 CD1_Lyso_66 1 0.000000e+00 1.022859e-05 ; 0.383841 -1.022859e-05 0.000000e+00 3.657041e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 496 515 + CG_Lyso_64 CD2_Lyso_66 1 0.000000e+00 1.022859e-05 ; 0.383841 -1.022859e-05 0.000000e+00 3.657041e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 496 516 + CG_Lyso_64 C_Lyso_66 1 0.000000e+00 3.164134e-06 ; 0.348087 -3.164134e-06 0.000000e+00 1.451220e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 517 + CG_Lyso_64 O_Lyso_66 1 0.000000e+00 3.796880e-06 ; 0.353415 -3.796880e-06 0.000000e+00 2.127360e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 496 518 CG_Lyso_64 CA_Lyso_67 1 1.421086e-02 2.970568e-04 ; 0.524852 1.699578e-01 2.499309e-01 9.494830e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 520 CG_Lyso_64 CB_Lyso_67 1 8.406146e-03 7.731713e-05 ; 0.457734 2.284852e-01 7.623462e-01 9.390908e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 521 CG_Lyso_64 CG_Lyso_67 1 6.168343e-03 5.389563e-05 ; 0.453834 1.764914e-01 8.328800e-02 2.790287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 522 CG_Lyso_64 CD1_Lyso_67 1 4.827258e-03 2.603530e-05 ; 0.418771 2.237579e-01 3.896807e-01 5.257390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 523 CG_Lyso_64 CD2_Lyso_67 1 4.827258e-03 2.603530e-05 ; 0.418771 2.237579e-01 3.896807e-01 5.257390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 524 - CG_Lyso_64 CE1_Lyso_67 1 0.000000e+00 3.972648e-05 ; 0.429790 -3.972648e-05 3.225297e-02 8.547607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 525 - CG_Lyso_64 CE2_Lyso_67 1 0.000000e+00 3.972648e-05 ; 0.429790 -3.972648e-05 3.225297e-02 8.547607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 526 - CG_Lyso_64 C_Lyso_67 1 0.000000e+00 7.551187e-06 ; 0.374255 -7.551187e-06 4.098175e-04 7.625450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 528 + CG_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.359429e-06 ; 0.357508 -4.359429e-06 0.000000e+00 8.769722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 525 + CG_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.359429e-06 ; 0.357508 -4.359429e-06 0.000000e+00 8.769722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 526 + CG_Lyso_64 CZ_Lyso_67 1 0.000000e+00 4.877512e-06 ; 0.360869 -4.877512e-06 0.000000e+00 8.663555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 527 CG_Lyso_64 N_Lyso_68 1 3.751469e-03 2.784099e-05 ; 0.441652 1.263741e-01 1.639587e-02 1.443925e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 496 530 CG_Lyso_64 CA_Lyso_68 1 2.231511e-02 4.801491e-04 ; 0.527387 2.592759e-01 2.115391e-01 1.188765e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 531 CG_Lyso_64 CB_Lyso_68 1 1.528577e-02 1.954536e-04 ; 0.483570 2.988623e-01 5.208176e-01 1.656157e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 532 @@ -34225,43 +38159,64 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_64 O_Lyso_64 1 0.000000e+00 4.936311e-07 ; 0.298161 -4.936311e-07 3.382974e-02 1.175924e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 501 CD_Lyso_64 N_Lyso_65 1 0.000000e+00 5.082565e-06 ; 0.362110 -5.082565e-06 9.338420e-03 1.019673e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 497 502 CD_Lyso_64 CA_Lyso_65 1 0.000000e+00 2.871706e-05 ; 0.418323 -2.871706e-05 6.752260e-03 6.426714e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 503 - CD_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.464743e-06 ; 0.350730 -3.464743e-06 9.683475e-04 1.451546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 505 - CD_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.800919e-06 ; 0.375271 -7.800919e-06 1.041377e-03 4.738872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 506 - CD_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.635661e-06 ; 0.342826 -2.635661e-06 1.187262e-03 6.056972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 507 - CD_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.211423e-06 ; 0.348518 -3.211423e-06 9.999800e-04 4.696140e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 508 + CD_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.899848e-06 ; 0.333600 -1.899848e-06 0.000000e+00 5.903467e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 504 + CD_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.079988e-06 ; 0.347306 -3.079988e-06 9.683475e-04 1.451546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 505 + CD_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.486555e-06 ; 0.373987 -7.486555e-06 1.041377e-03 4.738872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 506 + CD_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.448224e-06 ; 0.340725 -2.448224e-06 1.187262e-03 6.056972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 507 + CD_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.066409e-06 ; 0.347178 -3.066409e-06 9.999800e-04 4.696140e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 508 + CD_Lyso_64 C_Lyso_65 1 0.000000e+00 7.838711e-07 ; 0.309875 -7.838711e-07 0.000000e+00 6.695990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 509 + CD_Lyso_64 O_Lyso_65 1 0.000000e+00 4.188985e-07 ; 0.294110 -4.188985e-07 0.000000e+00 2.025001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 510 + CD_Lyso_64 N_Lyso_66 1 0.000000e+00 1.583961e-06 ; 0.328583 -1.583961e-06 0.000000e+00 2.001985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 497 511 + CD_Lyso_64 CA_Lyso_66 1 0.000000e+00 5.488724e-06 ; 0.364437 -5.488724e-06 0.000000e+00 1.214281e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 512 + CD_Lyso_64 CB_Lyso_66 1 0.000000e+00 4.318621e-06 ; 0.357228 -4.318621e-06 0.000000e+00 1.716824e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 513 + CD_Lyso_64 CG_Lyso_66 1 0.000000e+00 9.614532e-06 ; 0.381866 -9.614532e-06 0.000000e+00 4.185018e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 514 + CD_Lyso_64 CD1_Lyso_66 1 0.000000e+00 3.271217e-06 ; 0.349054 -3.271217e-06 0.000000e+00 2.225843e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 497 515 + CD_Lyso_64 CD2_Lyso_66 1 0.000000e+00 3.271217e-06 ; 0.349054 -3.271217e-06 0.000000e+00 2.225843e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 497 516 + CD_Lyso_64 C_Lyso_66 1 0.000000e+00 2.740012e-06 ; 0.343937 -2.740012e-06 0.000000e+00 2.057250e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 517 + CD_Lyso_64 O_Lyso_66 1 0.000000e+00 4.904392e-07 ; 0.297999 -4.904392e-07 0.000000e+00 8.143668e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 518 + CD_Lyso_64 CA_Lyso_67 1 0.000000e+00 1.510934e-05 ; 0.396525 -1.510934e-05 0.000000e+00 4.041472e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 520 CD_Lyso_64 CB_Lyso_67 1 0.000000e+00 4.099003e-06 ; 0.355678 -4.099003e-06 1.588965e-03 6.112570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 521 - CD_Lyso_64 CG_Lyso_67 1 0.000000e+00 3.171491e-06 ; 0.348154 -3.171491e-06 5.000725e-04 2.115852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 522 - CD_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.646541e-06 ; 0.329646 -1.646541e-06 9.992325e-04 6.754147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 525 - CD_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.646541e-06 ; 0.329646 -1.646541e-06 9.992325e-04 6.754147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 526 - CD_Lyso_64 CA_Lyso_68 1 0.000000e+00 1.584693e-05 ; 0.398103 -1.584693e-05 3.549350e-04 1.066087e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 531 + CD_Lyso_64 CG_Lyso_67 1 0.000000e+00 2.751168e-06 ; 0.344054 -2.751168e-06 5.000725e-04 2.115852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 522 + CD_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.246594e-06 ; 0.322090 -1.246594e-06 0.000000e+00 7.037617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 525 + CD_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.246594e-06 ; 0.322090 -1.246594e-06 0.000000e+00 7.037617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 526 + CD_Lyso_64 CZ_Lyso_67 1 0.000000e+00 1.858978e-06 ; 0.332996 -1.858978e-06 0.000000e+00 7.055877e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 527 CD_Lyso_64 CG_Lyso_68 1 3.031659e-03 1.257149e-05 ; 0.400822 1.827738e-01 4.853611e-02 1.432485e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 533 CD_Lyso_64 OD1_Lyso_68 1 1.500842e-03 3.749734e-06 ; 0.368364 1.501791e-01 2.863883e-02 1.591890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 534 CD_Lyso_64 ND2_Lyso_68 1 1.861962e-03 3.253370e-06 ; 0.347051 2.664086e-01 6.256452e-01 3.715002e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 535 + CD_Lyso_64 NE2_Lyso_69 1 0.000000e+00 2.611593e-06 ; 0.342564 -2.611593e-06 0.000000e+00 1.493475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 544 OE1_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 498 OE1_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 499 OE1_Lyso_64 C_Lyso_64 1 0.000000e+00 4.002757e-07 ; 0.292997 -4.002757e-07 6.481677e-03 3.729539e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 500 OE1_Lyso_64 O_Lyso_64 1 0.000000e+00 7.355201e-07 ; 0.308236 -7.355201e-07 1.249893e-02 1.130215e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 501 OE1_Lyso_64 N_Lyso_65 1 0.000000e+00 5.205326e-07 ; 0.299482 -5.205326e-07 2.316010e-03 1.422520e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 498 502 OE1_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.585199e-06 ; 0.328605 -1.585199e-06 2.007130e-03 9.404615e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 503 - OE1_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.730877e-06 ; 0.331021 -1.730877e-06 1.311397e-03 1.952205e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 504 + OE1_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.702508e-06 ; 0.330565 -1.702508e-06 8.463275e-04 1.914335e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 504 OE1_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.872565e-06 ; 0.333199 -1.872565e-06 1.499530e-03 3.939883e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 505 - OE1_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.080946e-06 ; 0.336141 -2.080946e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 507 - OE1_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.869730e-07 ; 0.309977 -7.869730e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 508 - OE1_Lyso_64 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 510 - OE1_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 518 - OE1_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.963014e-06 ; 0.334511 -1.963014e-06 9.490450e-04 3.583630e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 521 - OE1_Lyso_64 CG_Lyso_67 1 0.000000e+00 7.864473e-07 ; 0.309960 -7.864473e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 522 + OE1_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 0.000000e+00 1.644552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 506 + OE1_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.817011e-06 ; 0.332363 -1.817011e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 507 + OE1_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.324610e-07 ; 0.308129 -7.324610e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 508 + OE1_Lyso_64 C_Lyso_65 1 0.000000e+00 7.194803e-07 ; 0.307670 -7.194803e-07 0.000000e+00 2.350697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 509 + OE1_Lyso_64 O_Lyso_65 1 0.000000e+00 3.623696e-06 ; 0.352043 -3.623696e-06 0.000000e+00 4.186702e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 510 + OE1_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.981323e-06 ; 0.354815 -3.981323e-06 0.000000e+00 4.806580e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 512 + OE1_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.888421e-06 ; 0.333433 -1.888421e-06 0.000000e+00 8.393975e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 513 + OE1_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.157957e-06 ; 0.348030 -3.157957e-06 0.000000e+00 2.063477e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 514 + OE1_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 498 515 + OE1_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 498 516 + OE1_Lyso_64 O_Lyso_66 1 0.000000e+00 5.690666e-06 ; 0.365536 -5.690666e-06 0.000000e+00 1.815729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 518 + OE1_Lyso_64 CA_Lyso_67 1 0.000000e+00 3.620224e-06 ; 0.352015 -3.620224e-06 0.000000e+00 2.380540e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 520 + OE1_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.844157e-06 ; 0.332774 -1.844157e-06 4.999525e-04 3.378217e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 521 + OE1_Lyso_64 CG_Lyso_67 1 0.000000e+00 6.781669e-07 ; 0.306157 -6.781669e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 522 OE1_Lyso_64 CD1_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 523 OE1_Lyso_64 CD2_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 524 - OE1_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 525 - OE1_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 526 - OE1_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 529 - OE1_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.913752e-06 ; 0.333803 -1.913752e-06 4.985400e-04 1.545080e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 532 + OE1_Lyso_64 CE1_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 525 + OE1_Lyso_64 CE2_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 526 + OE1_Lyso_64 CZ_Lyso_67 1 0.000000e+00 7.941365e-07 ; 0.310212 -7.941365e-07 0.000000e+00 4.876247e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 527 + OE1_Lyso_64 O_Lyso_67 1 0.000000e+00 2.535393e-06 ; 0.341720 -2.535393e-06 0.000000e+00 1.921912e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 529 OE1_Lyso_64 CG_Lyso_68 1 4.995716e-04 7.825395e-07 ; 0.340788 7.973137e-02 6.682552e-03 1.273700e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 533 OE1_Lyso_64 OD1_Lyso_68 1 1.881713e-03 5.321424e-06 ; 0.376050 1.663485e-01 1.188655e-01 4.840452e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 534 OE1_Lyso_64 ND2_Lyso_68 1 4.178342e-04 2.107920e-07 ; 0.282147 2.070589e-01 1.391499e-01 2.588795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 535 OE1_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 537 - OE1_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 543 + OE1_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.465337e-06 ; 0.340923 -2.465337e-06 0.000000e+00 1.591352e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 543 OE1_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 546 OE1_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 551 OE1_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 552 @@ -34388,25 +38343,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_64 O_Lyso_64 1 0.000000e+00 7.355201e-07 ; 0.308236 -7.355201e-07 1.249893e-02 1.130215e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 501 OE2_Lyso_64 N_Lyso_65 1 0.000000e+00 5.205326e-07 ; 0.299482 -5.205326e-07 2.316010e-03 1.422520e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 499 502 OE2_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.585199e-06 ; 0.328605 -1.585199e-06 2.007130e-03 9.404615e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 503 - OE2_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.730877e-06 ; 0.331021 -1.730877e-06 1.311397e-03 1.952205e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 504 + OE2_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.702508e-06 ; 0.330565 -1.702508e-06 8.463275e-04 1.914335e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 504 OE2_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.872565e-06 ; 0.333199 -1.872565e-06 1.499530e-03 3.939883e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 505 - OE2_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.080946e-06 ; 0.336141 -2.080946e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 507 - OE2_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.869730e-07 ; 0.309977 -7.869730e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 508 - OE2_Lyso_64 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 510 - OE2_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 518 - OE2_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.963014e-06 ; 0.334511 -1.963014e-06 9.490450e-04 3.583630e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 521 - OE2_Lyso_64 CG_Lyso_67 1 0.000000e+00 7.864473e-07 ; 0.309960 -7.864473e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 522 + OE2_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 0.000000e+00 1.644552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 506 + OE2_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.817011e-06 ; 0.332363 -1.817011e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 507 + OE2_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.324610e-07 ; 0.308129 -7.324610e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 508 + OE2_Lyso_64 C_Lyso_65 1 0.000000e+00 7.194803e-07 ; 0.307670 -7.194803e-07 0.000000e+00 2.350697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 509 + OE2_Lyso_64 O_Lyso_65 1 0.000000e+00 3.623696e-06 ; 0.352043 -3.623696e-06 0.000000e+00 4.186702e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 510 + OE2_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.981323e-06 ; 0.354815 -3.981323e-06 0.000000e+00 4.806580e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 512 + OE2_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.888421e-06 ; 0.333433 -1.888421e-06 0.000000e+00 8.393975e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 513 + OE2_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.157957e-06 ; 0.348030 -3.157957e-06 0.000000e+00 2.063477e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 514 + OE2_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 499 515 + OE2_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 499 516 + OE2_Lyso_64 O_Lyso_66 1 0.000000e+00 5.690666e-06 ; 0.365536 -5.690666e-06 0.000000e+00 1.815729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 518 + OE2_Lyso_64 CA_Lyso_67 1 0.000000e+00 3.620224e-06 ; 0.352015 -3.620224e-06 0.000000e+00 2.380540e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 520 + OE2_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.844157e-06 ; 0.332774 -1.844157e-06 4.999525e-04 3.378217e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 521 + OE2_Lyso_64 CG_Lyso_67 1 0.000000e+00 6.781669e-07 ; 0.306157 -6.781669e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 522 OE2_Lyso_64 CD1_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 523 OE2_Lyso_64 CD2_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 524 - OE2_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 525 - OE2_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 526 - OE2_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 529 - OE2_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.913752e-06 ; 0.333803 -1.913752e-06 4.985400e-04 1.545080e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 532 + OE2_Lyso_64 CE1_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 525 + OE2_Lyso_64 CE2_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 526 + OE2_Lyso_64 CZ_Lyso_67 1 0.000000e+00 7.941365e-07 ; 0.310212 -7.941365e-07 0.000000e+00 4.876247e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 527 + OE2_Lyso_64 O_Lyso_67 1 0.000000e+00 2.535393e-06 ; 0.341720 -2.535393e-06 0.000000e+00 1.921912e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 529 OE2_Lyso_64 CG_Lyso_68 1 4.995716e-04 7.825395e-07 ; 0.340788 7.973137e-02 6.682552e-03 1.273700e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 533 OE2_Lyso_64 OD1_Lyso_68 1 1.881713e-03 5.321424e-06 ; 0.376050 1.663485e-01 1.188655e-01 4.840452e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 534 OE2_Lyso_64 ND2_Lyso_68 1 4.178342e-04 2.107920e-07 ; 0.282147 2.070589e-01 1.391499e-01 2.588795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 535 OE2_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 537 - OE2_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 543 + OE2_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.465337e-06 ; 0.340923 -2.465337e-06 0.000000e+00 1.591352e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 543 OE2_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 546 OE2_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 499 551 OE2_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 499 552 @@ -34531,19 +38494,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_64 CG_Lyso_65 1 0.000000e+00 6.283027e-05 ; 0.446527 -6.283027e-05 9.999075e-01 9.996362e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 505 C_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.809805e-05 ; 0.417564 -2.809805e-05 9.728017e-02 4.274953e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 506 C_Lyso_64 CE_Lyso_65 1 0.000000e+00 3.873971e-05 ; 0.428890 -3.873971e-05 5.554732e-03 8.465207e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 507 - C_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.296590e-06 ; 0.349279 -3.296590e-06 1.262500e-05 1.787797e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 500 508 + C_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.415876e-06 ; 0.325526 -1.415876e-06 1.262500e-05 1.787797e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 500 508 C_Lyso_64 O_Lyso_65 1 0.000000e+00 4.148972e-06 ; 0.356037 -4.148972e-06 9.999687e-01 9.014801e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 500 510 C_Lyso_64 N_Lyso_66 1 0.000000e+00 1.058983e-06 ; 0.317742 -1.058983e-06 9.999831e-01 9.385516e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 511 C_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.797675e-06 ; 0.353422 -3.797675e-06 9.999995e-01 7.359591e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 512 C_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.366538e-05 ; 0.393220 -1.366538e-05 5.459245e-01 1.520816e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 513 - C_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.284618e-05 ; 0.391199 -1.284618e-05 1.101340e-03 2.238373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 514 + C_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.231008e-05 ; 0.389812 -1.231008e-05 1.101340e-03 2.238373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 514 + C_Lyso_64 CD1_Lyso_66 1 0.000000e+00 3.147096e-06 ; 0.347930 -3.147096e-06 0.000000e+00 2.608581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 500 515 + C_Lyso_64 CD2_Lyso_66 1 0.000000e+00 3.147096e-06 ; 0.347930 -3.147096e-06 0.000000e+00 2.608581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 500 516 C_Lyso_64 C_Lyso_66 1 3.030205e-03 1.250376e-05 ; 0.400493 1.835877e-01 9.961155e-01 2.911203e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 517 + C_Lyso_64 O_Lyso_66 1 0.000000e+00 4.899652e-07 ; 0.297975 -4.899652e-07 0.000000e+00 2.714510e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 500 518 C_Lyso_64 N_Lyso_67 1 1.674741e-03 2.343749e-06 ; 0.334447 2.991743e-01 1.000000e+00 3.160885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 519 C_Lyso_64 CA_Lyso_67 1 4.084950e-03 1.496308e-05 ; 0.392620 2.787998e-01 1.000000e+00 4.678187e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 520 C_Lyso_64 CB_Lyso_67 1 2.748334e-03 6.850268e-06 ; 0.368219 2.756585e-01 1.000000e+00 4.969692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 521 C_Lyso_64 CG_Lyso_67 1 3.947908e-03 2.615602e-05 ; 0.433379 1.489712e-01 2.532666e-02 1.513950e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 522 C_Lyso_64 CD1_Lyso_67 1 3.876765e-03 2.232133e-05 ; 0.423359 1.683290e-01 3.675786e-02 1.318225e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 523 C_Lyso_64 CD2_Lyso_67 1 3.876765e-03 2.232133e-05 ; 0.423359 1.683290e-01 3.675786e-02 1.318225e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 524 + C_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.909526e-06 ; 0.345662 -2.909526e-06 0.000000e+00 3.152390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 525 + C_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.909526e-06 ; 0.345662 -2.909526e-06 0.000000e+00 3.152390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 526 + C_Lyso_64 CZ_Lyso_67 1 0.000000e+00 2.857128e-06 ; 0.345139 -2.857128e-06 0.000000e+00 2.762782e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 527 C_Lyso_64 C_Lyso_67 1 7.434306e-03 4.120028e-05 ; 0.420672 3.353673e-01 9.147133e-01 1.627075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 528 C_Lyso_64 N_Lyso_68 1 2.892557e-03 6.153733e-06 ; 0.358627 3.399111e-01 9.982913e-01 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 530 C_Lyso_64 CA_Lyso_68 1 1.027390e-02 7.763820e-05 ; 0.442986 3.398875e-01 9.978369e-01 1.527475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 531 @@ -34555,12 +38524,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CB_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999988e-01 9.999576e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 504 O_Lyso_64 CG_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.967822e-02 6.561605e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 505 O_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.860167e-03 1.605444e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 506 - O_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.350835e-06 ; 0.339575 -2.350835e-06 3.599525e-04 4.051863e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 507 + O_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.923506e-06 ; 0.333945 -1.923506e-06 3.599525e-04 4.051863e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 507 + O_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.620044e-06 ; 0.329201 -1.620044e-06 0.000000e+00 1.024073e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 501 508 O_Lyso_64 C_Lyso_65 1 0.000000e+00 4.291208e-07 ; 0.294701 -4.291208e-07 1.000000e+00 9.794370e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 509 O_Lyso_64 O_Lyso_65 1 0.000000e+00 2.252591e-06 ; 0.338369 -2.252591e-06 1.000000e+00 8.645963e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 510 O_Lyso_64 N_Lyso_66 1 0.000000e+00 1.970423e-06 ; 0.334616 -1.970423e-06 9.999257e-01 5.902469e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 511 O_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.860868e-06 ; 0.353908 -3.860868e-06 9.991757e-01 4.388898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 501 512 - O_Lyso_64 CB_Lyso_66 1 0.000000e+00 2.181059e-06 ; 0.337460 -2.181059e-06 1.321305e-03 1.533253e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 513 + O_Lyso_64 CB_Lyso_66 1 0.000000e+00 2.154367e-06 ; 0.337114 -2.154367e-06 1.321305e-03 1.533253e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 513 + O_Lyso_64 CG_Lyso_66 1 0.000000e+00 7.041469e-06 ; 0.372082 -7.041469e-06 0.000000e+00 2.352855e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 501 514 + O_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.624383e-06 ; 0.342704 -2.624383e-06 0.000000e+00 4.607494e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 501 515 + O_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.624383e-06 ; 0.342704 -2.624383e-06 0.000000e+00 4.607494e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 501 516 O_Lyso_64 C_Lyso_66 1 1.553510e-03 2.946361e-06 ; 0.351827 2.047774e-01 9.648574e-01 1.875617e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 517 O_Lyso_64 O_Lyso_66 1 2.369669e-03 1.326252e-05 ; 0.421363 1.058496e-01 5.850679e-01 7.631754e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 518 O_Lyso_64 N_Lyso_67 1 5.439366e-04 2.660382e-07 ; 0.280694 2.780305e-01 9.998818e-01 4.747395e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 519 @@ -34569,6 +38542,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CG_Lyso_67 1 3.625561e-03 1.234259e-05 ; 0.387857 2.662466e-01 2.460603e-01 1.465637e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 522 O_Lyso_64 CD1_Lyso_67 1 2.190325e-03 5.527135e-06 ; 0.368976 2.169987e-01 2.567370e-01 3.944905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 523 O_Lyso_64 CD2_Lyso_67 1 2.190325e-03 5.527135e-06 ; 0.368976 2.169987e-01 2.567370e-01 3.944905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 524 + O_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.114967e-06 ; 0.319109 -1.114967e-06 0.000000e+00 5.969515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 525 + O_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.114967e-06 ; 0.319109 -1.114967e-06 0.000000e+00 5.969515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 526 + O_Lyso_64 CZ_Lyso_67 1 0.000000e+00 9.833223e-07 ; 0.315785 -9.833223e-07 0.000000e+00 6.134205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 527 O_Lyso_64 C_Lyso_67 1 1.606125e-03 1.896953e-06 ; 0.325122 3.399710e-01 9.994427e-01 7.301775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 528 O_Lyso_64 O_Lyso_67 1 6.355706e-03 4.009305e-05 ; 0.429851 2.518828e-01 7.672649e-01 6.025150e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 529 O_Lyso_64 N_Lyso_68 1 3.320048e-04 8.105324e-08 ; 0.249999 3.399839e-01 9.996908e-01 1.253875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 530 @@ -34577,9 +38553,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CG_Lyso_68 1 7.751424e-04 4.490026e-07 ; 0.288721 3.345447e-01 9.003484e-01 6.927925e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 533 O_Lyso_64 OD1_Lyso_68 1 8.570612e-04 5.913303e-07 ; 0.297260 3.105514e-01 8.550136e-01 2.171217e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 534 O_Lyso_64 ND2_Lyso_68 1 4.093067e-04 1.259504e-07 ; 0.259832 3.325355e-01 8.662022e-01 1.098605e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 501 535 - O_Lyso_64 C_Lyso_68 1 0.000000e+00 8.676435e-07 ; 0.312508 -8.676435e-07 1.044197e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 536 O_Lyso_64 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 537 - O_Lyso_64 N_Lyso_69 1 0.000000e+00 7.753475e-07 ; 0.309593 -7.753475e-07 2.568750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 538 O_Lyso_64 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 543 O_Lyso_64 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 546 O_Lyso_64 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 501 551 @@ -34704,14 +38678,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 501 1284 N_Lyso_65 CD_Lyso_65 1 0.000000e+00 1.577992e-05 ; 0.397962 -1.577992e-05 9.211127e-01 9.479519e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 506 N_Lyso_65 CE_Lyso_65 1 0.000000e+00 7.285349e-06 ; 0.373139 -7.285349e-06 7.992697e-02 2.849284e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 507 - N_Lyso_65 NZ_Lyso_65 1 0.000000e+00 1.007361e-06 ; 0.316421 -1.007361e-06 1.409147e-03 3.949137e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 502 508 + N_Lyso_65 NZ_Lyso_65 1 0.000000e+00 1.002229e-06 ; 0.316286 -1.002229e-06 1.409147e-03 3.949137e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 502 508 N_Lyso_65 CA_Lyso_66 1 0.000000e+00 4.058432e-06 ; 0.355383 -4.058432e-06 9.999857e-01 9.999239e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 512 N_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.687098e-06 ; 0.365517 -5.687098e-06 5.278649e-01 2.003207e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 513 N_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.758502e-05 ; 0.436304 -4.758502e-05 6.856632e-02 1.923284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 514 + N_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.570822e-06 ; 0.328355 -1.570822e-06 0.000000e+00 1.475948e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 502 515 + N_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.570822e-06 ; 0.328355 -1.570822e-06 0.000000e+00 1.475948e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 502 516 N_Lyso_65 C_Lyso_66 1 2.469883e-03 1.202468e-05 ; 0.411686 1.268292e-01 5.043980e-01 4.394050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 517 + N_Lyso_65 O_Lyso_66 1 0.000000e+00 2.478119e-07 ; 0.281521 -2.478119e-07 0.000000e+00 1.933309e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 502 518 N_Lyso_65 N_Lyso_67 1 3.448867e-03 1.051300e-05 ; 0.380781 2.828565e-01 8.255807e-01 3.572197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 502 519 N_Lyso_65 CA_Lyso_67 1 1.202690e-02 1.198088e-04 ; 0.463862 3.018271e-01 8.101111e-01 2.433235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 520 N_Lyso_65 CB_Lyso_67 1 7.030129e-03 5.393906e-05 ; 0.444109 2.290674e-01 1.406470e-01 1.713250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 521 + N_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.529494e-06 ; 0.327626 -1.529494e-06 0.000000e+00 1.580682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 525 + N_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.529494e-06 ; 0.327626 -1.529494e-06 0.000000e+00 1.580682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 526 N_Lyso_65 N_Lyso_68 1 2.263013e-03 8.892611e-06 ; 0.397244 1.439742e-01 2.300479e-02 5.250000e-08 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 502 530 N_Lyso_65 CA_Lyso_68 1 1.054960e-02 1.214936e-04 ; 0.475211 2.290122e-01 1.181620e-01 8.719000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 531 N_Lyso_65 CB_Lyso_68 1 8.115869e-03 5.410041e-05 ; 0.433821 3.043754e-01 5.038323e-01 4.350750e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 532 @@ -34728,7 +38707,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_65 N_Lyso_67 1 0.000000e+00 3.434752e-06 ; 0.350476 -3.434752e-06 9.999967e-01 4.419990e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 519 CA_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.141641e-05 ; 0.408221 -2.141641e-05 1.000000e+00 4.233278e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 520 CA_Lyso_65 CB_Lyso_67 1 8.315331e-03 1.621672e-04 ; 0.518817 1.065948e-01 8.910982e-01 1.145818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 521 + CA_Lyso_65 CG_Lyso_67 1 0.000000e+00 5.822691e-06 ; 0.366235 -5.822691e-06 0.000000e+00 1.682251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 522 + CA_Lyso_65 CD1_Lyso_67 1 0.000000e+00 9.229530e-06 ; 0.380567 -9.229530e-06 0.000000e+00 5.312620e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 523 + CA_Lyso_65 CD2_Lyso_67 1 0.000000e+00 9.229530e-06 ; 0.380567 -9.229530e-06 0.000000e+00 5.312620e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 524 + CA_Lyso_65 CE1_Lyso_67 1 0.000000e+00 9.751343e-06 ; 0.382316 -9.751343e-06 0.000000e+00 5.448390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 525 + CA_Lyso_65 CE2_Lyso_67 1 0.000000e+00 9.751343e-06 ; 0.382316 -9.751343e-06 0.000000e+00 5.448390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 526 + CA_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.542138e-06 ; 0.378121 -8.542138e-06 0.000000e+00 3.668762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 527 CA_Lyso_65 C_Lyso_67 1 9.671209e-03 1.274735e-04 ; 0.486023 1.834348e-01 7.473465e-01 2.190599e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 528 + CA_Lyso_65 O_Lyso_67 1 0.000000e+00 2.479991e-06 ; 0.341091 -2.479991e-06 0.000000e+00 3.072492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 529 CA_Lyso_65 N_Lyso_68 1 5.562536e-03 2.623049e-05 ; 0.409502 2.949030e-01 9.995117e-01 3.429980e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 530 CA_Lyso_65 CA_Lyso_68 1 8.721732e-03 8.400371e-05 ; 0.461264 2.263847e-01 9.999911e-01 1.282642e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 531 CA_Lyso_65 CB_Lyso_68 1 3.751609e-03 1.553662e-05 ; 0.400734 2.264742e-01 9.999999e-01 1.280446e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 532 @@ -34736,6 +38722,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_65 OD1_Lyso_68 1 5.830291e-04 6.877523e-07 ; 0.325055 1.235630e-01 5.569444e-02 5.166535e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 534 CA_Lyso_65 ND2_Lyso_68 1 1.807068e-03 3.312916e-06 ; 0.349843 2.464215e-01 8.691848e-01 7.581835e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 503 535 CA_Lyso_65 C_Lyso_68 1 1.505238e-02 2.197859e-04 ; 0.494386 2.577216e-01 2.053059e-01 8.776350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 536 + CA_Lyso_65 O_Lyso_68 1 0.000000e+00 4.241519e-06 ; 0.356692 -4.241519e-06 0.000000e+00 1.655185e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 537 CA_Lyso_65 N_Lyso_69 1 1.205222e-02 1.226843e-04 ; 0.465536 2.959953e-01 4.287988e-01 3.906000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 538 CA_Lyso_65 CA_Lyso_69 1 3.681692e-02 1.143211e-03 ; 0.560635 2.964205e-01 4.323224e-01 7.477900e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 539 CA_Lyso_65 CB_Lyso_69 1 2.384662e-02 5.021495e-04 ; 0.525494 2.831135e-01 3.346579e-01 4.067325e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 540 @@ -34750,11 +38737,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.401396e-05 ; 0.394046 -1.401396e-05 3.604386e-02 2.573115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 504 515 CB_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.401396e-05 ; 0.394046 -1.401396e-05 3.604386e-02 2.573115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 504 516 CB_Lyso_65 C_Lyso_66 1 0.000000e+00 9.593638e-05 ; 0.462557 -9.593638e-05 2.816875e-02 6.032478e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 517 + CB_Lyso_65 O_Lyso_66 1 0.000000e+00 1.990606e-06 ; 0.334900 -1.990606e-06 0.000000e+00 2.680388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 518 + CB_Lyso_65 N_Lyso_67 1 0.000000e+00 2.999505e-06 ; 0.346541 -2.999505e-06 0.000000e+00 8.618151e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 504 519 + CB_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.581447e-05 ; 0.414625 -2.581447e-05 0.000000e+00 1.230791e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 504 520 + CB_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.170035e-05 ; 0.388165 -1.170035e-05 0.000000e+00 6.573848e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 521 + CB_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.926491e-06 ; 0.345830 -2.926491e-06 0.000000e+00 1.558518e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 522 + CB_Lyso_65 CD1_Lyso_67 1 0.000000e+00 5.163651e-06 ; 0.362588 -5.163651e-06 0.000000e+00 3.845728e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 523 + CB_Lyso_65 CD2_Lyso_67 1 0.000000e+00 5.163651e-06 ; 0.362588 -5.163651e-06 0.000000e+00 3.845728e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 524 + CB_Lyso_65 CE1_Lyso_67 1 0.000000e+00 7.295183e-06 ; 0.373181 -7.295183e-06 0.000000e+00 5.206115e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 525 + CB_Lyso_65 CE2_Lyso_67 1 0.000000e+00 7.295183e-06 ; 0.373181 -7.295183e-06 0.000000e+00 5.206115e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 526 + CB_Lyso_65 CZ_Lyso_67 1 0.000000e+00 6.668515e-06 ; 0.370398 -6.668515e-06 0.000000e+00 4.677411e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 527 + CB_Lyso_65 C_Lyso_67 1 0.000000e+00 3.486564e-06 ; 0.350913 -3.486564e-06 0.000000e+00 2.413588e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 528 + CB_Lyso_65 O_Lyso_67 1 0.000000e+00 2.331864e-06 ; 0.339345 -2.331864e-06 0.000000e+00 3.464172e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 529 + CB_Lyso_65 N_Lyso_68 1 0.000000e+00 4.154258e-06 ; 0.356075 -4.154258e-06 0.000000e+00 3.374647e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 504 530 CB_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.238838e-04 ; 0.472517 -1.238838e-04 2.076917e-02 1.696611e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 504 531 CB_Lyso_65 CB_Lyso_68 1 8.667203e-03 1.188423e-04 ; 0.489233 1.580254e-01 2.937447e-01 1.403966e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 532 CB_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.717498e-05 ; 0.400782 -1.717498e-05 1.490984e-02 7.644835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 533 CB_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.592262e-05 ; 0.414769 -2.592262e-05 5.698727e-03 6.503677e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 534 CB_Lyso_65 ND2_Lyso_68 1 1.846415e-03 7.709641e-06 ; 0.401283 1.105514e-01 8.034962e-02 9.574338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 504 535 + CB_Lyso_65 C_Lyso_68 1 0.000000e+00 6.397035e-06 ; 0.369118 -6.397035e-06 0.000000e+00 1.537885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 536 + CB_Lyso_65 O_Lyso_68 1 0.000000e+00 2.144195e-06 ; 0.336981 -2.144195e-06 0.000000e+00 2.186878e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 537 CB_Lyso_65 CG_Lyso_69 1 1.052534e-02 1.601082e-04 ; 0.497771 1.729812e-01 5.236867e-02 1.877035e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 541 CB_Lyso_65 CD_Lyso_69 1 5.789516e-03 5.432497e-05 ; 0.459261 1.542500e-01 2.803446e-02 1.135030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 542 CB_Lyso_65 OE1_Lyso_69 1 2.086098e-03 8.813858e-06 ; 0.402073 1.234365e-01 1.549475e-02 1.185345e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 543 @@ -34766,12 +38768,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_65 CG_Lyso_66 1 3.866896e-03 5.195224e-05 ; 0.487574 7.195496e-02 3.987337e-01 9.985213e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 514 CG_Lyso_65 CD1_Lyso_66 1 2.830898e-03 2.394498e-05 ; 0.451386 8.367079e-02 1.560464e-01 3.119028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 505 515 CG_Lyso_65 CD2_Lyso_66 1 2.830898e-03 2.394498e-05 ; 0.451386 8.367079e-02 1.560464e-01 3.119028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 505 516 - CG_Lyso_65 C_Lyso_66 1 0.000000e+00 1.019967e-05 ; 0.383750 -1.019967e-05 2.666750e-05 2.493238e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 517 + CG_Lyso_65 O_Lyso_66 1 0.000000e+00 3.755789e-06 ; 0.353095 -3.755789e-06 0.000000e+00 1.790208e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 518 + CG_Lyso_65 N_Lyso_67 1 0.000000e+00 2.892626e-06 ; 0.345494 -2.892626e-06 0.000000e+00 4.063546e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 505 519 + CG_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.579020e-05 ; 0.414592 -2.579020e-05 0.000000e+00 1.002182e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 520 + CG_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.355334e-05 ; 0.392950 -1.355334e-05 0.000000e+00 5.444411e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 521 + CG_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.567251e-06 ; 0.342076 -2.567251e-06 0.000000e+00 1.047288e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 522 + CG_Lyso_65 CD1_Lyso_67 1 0.000000e+00 4.544116e-06 ; 0.358746 -4.544116e-06 0.000000e+00 2.629272e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 523 + CG_Lyso_65 CD2_Lyso_67 1 0.000000e+00 4.544116e-06 ; 0.358746 -4.544116e-06 0.000000e+00 2.629272e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 524 + CG_Lyso_65 CE1_Lyso_67 1 0.000000e+00 6.367485e-06 ; 0.368975 -6.367485e-06 0.000000e+00 3.724274e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 525 + CG_Lyso_65 CE2_Lyso_67 1 0.000000e+00 6.367485e-06 ; 0.368975 -6.367485e-06 0.000000e+00 3.724274e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 526 + CG_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.174877e-06 ; 0.376739 -8.174877e-06 0.000000e+00 3.248157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 527 + CG_Lyso_65 C_Lyso_67 1 0.000000e+00 3.352629e-06 ; 0.349770 -3.352629e-06 0.000000e+00 1.269222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 528 + CG_Lyso_65 O_Lyso_67 1 0.000000e+00 3.200137e-06 ; 0.348415 -3.200137e-06 0.000000e+00 1.995157e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 529 + CG_Lyso_65 N_Lyso_68 1 0.000000e+00 3.707009e-06 ; 0.352711 -3.707009e-06 0.000000e+00 1.522420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 505 530 CG_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.430099e-04 ; 0.478205 -1.430099e-04 8.419345e-03 1.062190e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 531 CG_Lyso_65 CB_Lyso_68 1 7.735577e-03 1.037918e-04 ; 0.487467 1.441327e-01 1.610873e-01 1.005886e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 532 CG_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.456208e-05 ; 0.395308 -1.456208e-05 1.114056e-02 5.762758e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 533 CG_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.066319e-06 ; 0.335944 -2.066319e-06 4.798312e-03 5.987102e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 534 CG_Lyso_65 ND2_Lyso_68 1 1.065026e-03 2.786979e-06 ; 0.371218 1.017482e-01 6.034363e-02 8.517742e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 505 535 + CG_Lyso_65 O_Lyso_68 1 0.000000e+00 2.077198e-06 ; 0.336091 -2.077198e-06 0.000000e+00 1.759472e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 537 CG_Lyso_65 CB_Lyso_69 1 1.090131e-02 1.674849e-04 ; 0.498597 1.773869e-01 4.375697e-02 8.644525e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 540 CG_Lyso_65 CG_Lyso_69 1 8.432775e-03 6.688668e-05 ; 0.446575 2.657917e-01 3.138243e-01 1.885700e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 541 CG_Lyso_65 CD_Lyso_69 1 4.192554e-03 1.736271e-05 ; 0.400734 2.530928e-01 2.448564e-01 1.878547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 542 @@ -34785,14 +38800,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.964824e-05 ; 0.437850 -4.964824e-05 9.856409e-02 4.151735e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 514 CD_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.457897e-05 ; 0.395346 -1.457897e-05 1.880612e-02 7.944320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 506 515 CD_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.457897e-05 ; 0.395346 -1.457897e-05 1.880612e-02 7.944320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 506 516 - CD_Lyso_65 C_Lyso_66 1 0.000000e+00 6.015255e-06 ; 0.367230 -6.015255e-06 1.564550e-04 4.025261e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 517 + CD_Lyso_65 C_Lyso_66 1 0.000000e+00 3.865779e-06 ; 0.353946 -3.865779e-06 1.564550e-04 4.025261e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 517 + CD_Lyso_65 O_Lyso_66 1 0.000000e+00 2.373824e-06 ; 0.339850 -2.373824e-06 0.000000e+00 6.046263e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 518 + CD_Lyso_65 N_Lyso_67 1 0.000000e+00 1.363378e-06 ; 0.324502 -1.363378e-06 0.000000e+00 6.829397e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 506 519 + CD_Lyso_65 CA_Lyso_67 1 0.000000e+00 1.945930e-05 ; 0.404974 -1.945930e-05 0.000000e+00 3.485900e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 520 + CD_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.236036e-05 ; 0.389944 -1.236036e-05 0.000000e+00 3.378503e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 521 + CD_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.131577e-06 ; 0.336815 -2.131577e-06 0.000000e+00 6.621025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 522 + CD_Lyso_65 CD1_Lyso_67 1 0.000000e+00 4.134642e-06 ; 0.355934 -4.134642e-06 0.000000e+00 1.934022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 523 + CD_Lyso_65 CD2_Lyso_67 1 0.000000e+00 4.134642e-06 ; 0.355934 -4.134642e-06 0.000000e+00 1.934022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 524 + CD_Lyso_65 CE1_Lyso_67 1 0.000000e+00 8.276336e-06 ; 0.377126 -8.276336e-06 0.000000e+00 3.357965e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 525 + CD_Lyso_65 CE2_Lyso_67 1 0.000000e+00 8.276336e-06 ; 0.377126 -8.276336e-06 0.000000e+00 3.357965e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 526 + CD_Lyso_65 CZ_Lyso_67 1 0.000000e+00 7.536370e-06 ; 0.374194 -7.536370e-06 0.000000e+00 3.434787e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 527 + CD_Lyso_65 C_Lyso_67 1 0.000000e+00 2.443505e-06 ; 0.340670 -2.443505e-06 0.000000e+00 6.737595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 528 + CD_Lyso_65 O_Lyso_67 1 0.000000e+00 5.517143e-06 ; 0.364594 -5.517143e-06 0.000000e+00 1.499346e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 529 CD_Lyso_65 CA_Lyso_68 1 0.000000e+00 9.744726e-05 ; 0.463160 -9.744726e-05 3.493979e-02 1.121443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 531 CD_Lyso_65 CB_Lyso_68 1 3.949970e-03 3.034104e-05 ; 0.444194 1.285574e-01 1.264338e-01 1.065399e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 532 CD_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.598627e-05 ; 0.398394 -1.598627e-05 1.932660e-02 8.150938e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 533 CD_Lyso_65 OD1_Lyso_68 1 0.000000e+00 1.984396e-06 ; 0.334813 -1.984396e-06 5.341518e-03 7.503857e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 534 CD_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.127202e-05 ; 0.386961 -1.127202e-05 3.485046e-02 1.089948e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 506 535 - CD_Lyso_65 C_Lyso_68 1 0.000000e+00 8.635942e-06 ; 0.378465 -8.635942e-06 1.336525e-04 1.212267e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 536 - CD_Lyso_65 N_Lyso_69 1 0.000000e+00 3.963042e-06 ; 0.354679 -3.963042e-06 8.646250e-04 4.270475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 506 538 + CD_Lyso_65 O_Lyso_68 1 0.000000e+00 2.074664e-06 ; 0.336057 -2.074664e-06 0.000000e+00 1.745055e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 537 CD_Lyso_65 CA_Lyso_69 1 8.670556e-03 1.875364e-04 ; 0.527845 1.002186e-01 1.475514e-02 2.144960e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 539 CD_Lyso_65 CB_Lyso_69 1 6.654708e-03 8.352421e-05 ; 0.482074 1.325518e-01 2.883405e-02 2.249955e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 540 CD_Lyso_65 CG_Lyso_69 1 3.682708e-03 1.838027e-05 ; 0.413394 1.844687e-01 1.396212e-01 4.011912e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 541 @@ -34807,33 +38833,58 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.589157e-05 ; 0.434988 -4.589157e-05 2.847144e-02 2.385189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 514 CE_Lyso_65 CD1_Lyso_66 1 0.000000e+00 8.552063e-06 ; 0.378157 -8.552063e-06 2.347447e-02 1.013422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 507 515 CE_Lyso_65 CD2_Lyso_66 1 0.000000e+00 8.552063e-06 ; 0.378157 -8.552063e-06 2.347447e-02 1.013422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 507 516 - CE_Lyso_65 N_Lyso_68 1 0.000000e+00 6.215314e-06 ; 0.368232 -6.215314e-06 1.570250e-05 9.327575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 507 530 + CE_Lyso_65 C_Lyso_66 1 0.000000e+00 3.275243e-06 ; 0.349090 -3.275243e-06 0.000000e+00 2.158366e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 517 + CE_Lyso_65 O_Lyso_66 1 0.000000e+00 2.241804e-06 ; 0.338233 -2.241804e-06 0.000000e+00 4.393919e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 518 + CE_Lyso_65 N_Lyso_67 1 0.000000e+00 4.149902e-06 ; 0.356044 -4.149902e-06 0.000000e+00 3.348587e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 507 519 + CE_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.021772e-05 ; 0.406267 -2.021772e-05 0.000000e+00 3.267180e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 520 + CE_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.407492e-05 ; 0.394188 -1.407492e-05 0.000000e+00 3.229197e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 521 + CE_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.947355e-06 ; 0.346034 -2.947355e-06 0.000000e+00 1.098494e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 522 + CE_Lyso_65 CD1_Lyso_67 1 0.000000e+00 6.073931e-06 ; 0.367527 -6.073931e-06 0.000000e+00 2.016170e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 523 + CE_Lyso_65 CD2_Lyso_67 1 0.000000e+00 6.073931e-06 ; 0.367527 -6.073931e-06 0.000000e+00 2.016170e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 524 + CE_Lyso_65 CE1_Lyso_67 1 0.000000e+00 9.278778e-06 ; 0.380736 -9.278778e-06 0.000000e+00 2.872175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 525 + CE_Lyso_65 CE2_Lyso_67 1 0.000000e+00 9.278778e-06 ; 0.380736 -9.278778e-06 0.000000e+00 2.872175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 526 + CE_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.208485e-06 ; 0.376867 -8.208485e-06 0.000000e+00 3.024288e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 527 + CE_Lyso_65 C_Lyso_67 1 0.000000e+00 2.580550e-06 ; 0.342223 -2.580550e-06 0.000000e+00 6.294717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 528 + CE_Lyso_65 O_Lyso_67 1 0.000000e+00 3.859695e-06 ; 0.353899 -3.859695e-06 0.000000e+00 1.168570e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 529 CE_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.434158e-05 ; 0.394805 -1.434158e-05 4.878597e-03 1.010484e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 531 CE_Lyso_65 CB_Lyso_68 1 1.211152e-03 5.191637e-06 ; 0.403043 7.063715e-02 3.533981e-02 9.077192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 532 CE_Lyso_65 CG_Lyso_68 1 0.000000e+00 3.511270e-06 ; 0.351120 -3.511270e-06 6.570230e-03 8.289243e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 533 CE_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.788589e-06 ; 0.344441 -2.788589e-06 4.458907e-03 7.607320e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 534 CE_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.880964e-05 ; 0.403830 -1.880964e-05 1.575656e-02 1.287316e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 507 535 + CE_Lyso_65 O_Lyso_68 1 0.000000e+00 2.020852e-06 ; 0.335321 -2.020852e-06 0.000000e+00 1.465392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 537 CE_Lyso_65 CA_Lyso_69 1 6.641404e-03 1.104802e-04 ; 0.505247 9.981035e-02 1.866457e-02 2.734675e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 539 CE_Lyso_65 CB_Lyso_69 1 5.096469e-03 4.983560e-05 ; 0.462429 1.302984e-01 3.741989e-02 3.049317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 540 CE_Lyso_65 CG_Lyso_69 1 2.401776e-03 7.919333e-06 ; 0.385797 1.821027e-01 1.610896e-01 4.844405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 541 CE_Lyso_65 CD_Lyso_69 1 1.570716e-03 3.279085e-06 ; 0.357500 1.880973e-01 1.843856e-01 4.940867e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 542 CE_Lyso_65 OE1_Lyso_69 1 7.688342e-04 8.901645e-07 ; 0.324046 1.660103e-01 9.117645e-02 3.737137e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 543 CE_Lyso_65 NE2_Lyso_69 1 7.789783e-04 8.252114e-07 ; 0.319281 1.838338e-01 2.448725e-01 7.122717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 507 544 + CE_Lyso_65 CG_Lyso_70 1 0.000000e+00 6.467999e-06 ; 0.369457 -6.467999e-06 0.000000e+00 1.654847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 550 NZ_Lyso_65 C_Lyso_65 1 0.000000e+00 7.211380e-06 ; 0.372822 -7.211380e-06 1.183945e-02 3.093515e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 509 NZ_Lyso_65 O_Lyso_65 1 0.000000e+00 2.716002e-06 ; 0.343685 -2.716002e-06 1.174421e-02 1.434785e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 510 - NZ_Lyso_65 N_Lyso_66 1 0.000000e+00 1.087362e-06 ; 0.318443 -1.087362e-06 7.879275e-04 1.277168e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 511 + NZ_Lyso_65 N_Lyso_66 1 0.000000e+00 9.482860e-07 ; 0.314832 -9.482860e-07 7.879275e-04 1.277168e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 511 NZ_Lyso_65 CA_Lyso_66 1 0.000000e+00 6.405208e-06 ; 0.369157 -6.405208e-06 3.395380e-03 2.652640e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 512 - NZ_Lyso_65 CB_Lyso_66 1 0.000000e+00 6.443761e-06 ; 0.369342 -6.443761e-06 3.467200e-04 7.162505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 513 + NZ_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.065312e-06 ; 0.362007 -5.065312e-06 3.467200e-04 7.162505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 513 NZ_Lyso_65 CG_Lyso_66 1 0.000000e+00 1.111590e-05 ; 0.386511 -1.111590e-05 4.220952e-03 1.107028e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 514 NZ_Lyso_65 CD1_Lyso_66 1 0.000000e+00 4.442292e-06 ; 0.358069 -4.442292e-06 6.555012e-03 5.952412e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 508 515 NZ_Lyso_65 CD2_Lyso_66 1 0.000000e+00 4.442292e-06 ; 0.358069 -4.442292e-06 6.555012e-03 5.952412e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 508 516 + NZ_Lyso_65 C_Lyso_66 1 0.000000e+00 1.474125e-06 ; 0.326621 -1.474125e-06 0.000000e+00 1.574781e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 517 + NZ_Lyso_65 O_Lyso_66 1 0.000000e+00 1.991882e-06 ; 0.334918 -1.991882e-06 0.000000e+00 2.707106e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 518 + NZ_Lyso_65 N_Lyso_67 1 0.000000e+00 1.663872e-06 ; 0.329934 -1.663872e-06 0.000000e+00 2.841010e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 519 + NZ_Lyso_65 CA_Lyso_67 1 0.000000e+00 1.211040e-05 ; 0.389281 -1.211040e-05 0.000000e+00 2.098386e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 520 + NZ_Lyso_65 CB_Lyso_67 1 0.000000e+00 9.117574e-06 ; 0.380181 -9.117574e-06 0.000000e+00 1.957718e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 521 + NZ_Lyso_65 CG_Lyso_67 1 0.000000e+00 1.380095e-06 ; 0.324832 -1.380095e-06 0.000000e+00 8.337822e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 522 + NZ_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.845165e-06 ; 0.345018 -2.845165e-06 0.000000e+00 1.294863e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 523 + NZ_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.845165e-06 ; 0.345018 -2.845165e-06 0.000000e+00 1.294863e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 524 + NZ_Lyso_65 CE1_Lyso_67 1 0.000000e+00 4.638695e-06 ; 0.359363 -4.638695e-06 0.000000e+00 1.687136e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 525 + NZ_Lyso_65 CE2_Lyso_67 1 0.000000e+00 4.638695e-06 ; 0.359363 -4.638695e-06 0.000000e+00 1.687136e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 526 + NZ_Lyso_65 CZ_Lyso_67 1 0.000000e+00 3.739077e-06 ; 0.352964 -3.739077e-06 0.000000e+00 1.719533e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 527 + NZ_Lyso_65 C_Lyso_67 1 0.000000e+00 2.889316e-06 ; 0.345461 -2.889316e-06 0.000000e+00 3.006155e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 528 + NZ_Lyso_65 O_Lyso_67 1 0.000000e+00 1.292598e-06 ; 0.323064 -1.292598e-06 0.000000e+00 5.980417e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 529 NZ_Lyso_65 CA_Lyso_68 1 0.000000e+00 7.425776e-06 ; 0.373733 -7.425776e-06 2.386115e-03 6.166010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 531 NZ_Lyso_65 CB_Lyso_68 1 0.000000e+00 1.136625e-05 ; 0.387229 -1.136625e-05 1.397250e-02 5.901327e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 532 NZ_Lyso_65 CG_Lyso_68 1 0.000000e+00 9.432019e-07 ; 0.314691 -9.432019e-07 4.323485e-03 5.738645e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 533 NZ_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.161398e-06 ; 0.337205 -2.161398e-06 3.636700e-03 5.750505e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 534 NZ_Lyso_65 ND2_Lyso_68 1 0.000000e+00 6.988874e-06 ; 0.371850 -6.988874e-06 9.222422e-03 1.011017e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 508 535 - NZ_Lyso_65 C_Lyso_68 1 0.000000e+00 3.017738e-06 ; 0.346716 -3.017738e-06 4.997600e-04 7.498175e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 536 - NZ_Lyso_65 N_Lyso_69 1 0.000000e+00 1.719910e-06 ; 0.330846 -1.719910e-06 5.730100e-04 5.057850e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 538 NZ_Lyso_65 CA_Lyso_69 1 0.000000e+00 2.050313e-04 ; 0.492778 -2.050313e-04 5.556925e-03 2.082055e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 539 NZ_Lyso_65 CB_Lyso_69 1 0.000000e+00 5.516453e-05 ; 0.441711 -5.516453e-05 8.643710e-03 2.481072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 540 NZ_Lyso_65 CG_Lyso_69 1 2.443709e-03 9.819301e-06 ; 0.398724 1.520402e-01 7.857271e-02 4.213817e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 541 @@ -34847,7 +38898,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_65 N_Lyso_67 1 0.000000e+00 9.571690e-07 ; 0.315076 -9.571690e-07 1.000000e+00 9.619752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 509 519 C_Lyso_65 CA_Lyso_67 1 0.000000e+00 4.269315e-06 ; 0.356886 -4.269315e-06 9.999895e-01 7.976378e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 509 520 C_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.399074e-05 ; 0.393991 -1.399074e-05 5.714967e-01 1.933549e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 509 521 + C_Lyso_65 CG_Lyso_67 1 0.000000e+00 1.470098e-06 ; 0.326547 -1.470098e-06 0.000000e+00 3.624350e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 522 + C_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.040478e-06 ; 0.335592 -2.040478e-06 0.000000e+00 7.363745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 523 + C_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.040478e-06 ; 0.335592 -2.040478e-06 0.000000e+00 7.363745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 524 + C_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.763176e-06 ; 0.331531 -1.763176e-06 0.000000e+00 4.505088e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 525 + C_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.763176e-06 ; 0.331531 -1.763176e-06 0.000000e+00 4.505088e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 526 + C_Lyso_65 CZ_Lyso_67 1 0.000000e+00 1.297894e-06 ; 0.323174 -1.297894e-06 0.000000e+00 2.009221e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 527 C_Lyso_65 C_Lyso_67 1 3.327558e-03 1.578700e-05 ; 0.409917 1.753443e-01 9.248967e-01 3.167715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 528 + C_Lyso_65 O_Lyso_67 1 0.000000e+00 5.032081e-07 ; 0.298638 -5.032081e-07 0.000000e+00 2.635420e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 509 529 C_Lyso_65 N_Lyso_68 1 1.994438e-03 3.495054e-06 ; 0.347221 2.845295e-01 9.974744e-01 4.179230e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 509 530 C_Lyso_65 CA_Lyso_68 1 5.120827e-03 2.524716e-05 ; 0.412552 2.596616e-01 9.993489e-01 6.756665e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 509 531 C_Lyso_65 CB_Lyso_68 1 3.699372e-03 1.315005e-05 ; 0.390661 2.601768e-01 9.901426e-01 6.628387e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 509 532 @@ -34872,6 +38930,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_65 N_Lyso_67 1 0.000000e+00 2.025205e-06 ; 0.335381 -2.025205e-06 9.990852e-01 6.669754e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 510 519 O_Lyso_65 CA_Lyso_67 1 0.000000e+00 4.858541e-06 ; 0.360752 -4.858541e-06 9.887381e-01 5.155315e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 510 520 O_Lyso_65 CB_Lyso_67 1 0.000000e+00 2.347589e-06 ; 0.339535 -2.347589e-06 1.692840e-03 1.980235e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 510 521 + O_Lyso_65 CG_Lyso_67 1 0.000000e+00 7.665134e-07 ; 0.309298 -7.665134e-07 0.000000e+00 9.402003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 522 + O_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.115799e-06 ; 0.336607 -2.115799e-06 0.000000e+00 1.128293e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 523 + O_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.115799e-06 ; 0.336607 -2.115799e-06 0.000000e+00 1.128293e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 524 + O_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.812218e-06 ; 0.332290 -1.812218e-06 0.000000e+00 9.041347e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 525 + O_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.812218e-06 ; 0.332290 -1.812218e-06 0.000000e+00 9.041347e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 526 + O_Lyso_65 CZ_Lyso_67 1 0.000000e+00 9.812982e-07 ; 0.315731 -9.812982e-07 0.000000e+00 5.954310e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 527 O_Lyso_65 C_Lyso_67 1 1.632705e-03 3.645764e-06 ; 0.361532 1.827961e-01 7.788792e-01 2.311255e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 528 O_Lyso_65 O_Lyso_67 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.127478e-01 8.394782e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 510 529 O_Lyso_65 N_Lyso_68 1 5.860483e-04 3.354296e-07 ; 0.288145 2.559797e-01 9.806337e-01 7.116913e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 510 530 @@ -34889,7 +38953,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_65 CD_Lyso_69 1 1.476738e-03 1.868793e-06 ; 0.328884 2.917331e-01 3.950341e-01 4.954375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 542 O_Lyso_65 OE1_Lyso_69 1 1.230345e-03 1.325341e-06 ; 0.320172 2.855395e-01 4.288740e-01 1.762317e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 510 543 O_Lyso_65 NE2_Lyso_69 1 3.285837e-04 9.877665e-08 ; 0.258822 2.732610e-01 2.768627e-01 1.033877e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 510 544 - O_Lyso_65 C_Lyso_69 1 0.000000e+00 1.643301e-06 ; 0.329592 -1.643301e-06 2.257500e-06 4.046000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 545 O_Lyso_65 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 510 546 O_Lyso_65 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 510 551 O_Lyso_65 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 510 552 @@ -35015,10 +39078,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_66 CD2_Lyso_66 1 0.000000e+00 5.264733e-06 ; 0.363174 -5.264733e-06 9.999366e-01 9.958618e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 511 516 N_Lyso_66 CA_Lyso_67 1 0.000000e+00 3.876411e-06 ; 0.354027 -3.876411e-06 1.000000e+00 9.999295e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 520 N_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.244101e-06 ; 0.363055 -5.244101e-06 6.336346e-01 2.071544e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 521 + N_Lyso_66 CG_Lyso_67 1 0.000000e+00 6.303110e-07 ; 0.304296 -6.303110e-07 0.000000e+00 1.432680e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 522 + N_Lyso_66 CD1_Lyso_67 1 0.000000e+00 9.627209e-07 ; 0.315228 -9.627209e-07 0.000000e+00 3.185300e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 523 + N_Lyso_66 CD2_Lyso_67 1 0.000000e+00 9.627209e-07 ; 0.315228 -9.627209e-07 0.000000e+00 3.185300e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 524 + N_Lyso_66 CE1_Lyso_67 1 0.000000e+00 4.950968e-07 ; 0.298234 -4.950968e-07 0.000000e+00 6.630475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 525 + N_Lyso_66 CE2_Lyso_67 1 0.000000e+00 4.950968e-07 ; 0.298234 -4.950968e-07 0.000000e+00 6.630475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 526 N_Lyso_66 C_Lyso_67 1 2.028126e-03 1.021731e-05 ; 0.414038 1.006453e-01 2.871292e-01 4.139877e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 528 + N_Lyso_66 O_Lyso_67 1 0.000000e+00 2.263815e-07 ; 0.279407 -2.263815e-07 0.000000e+00 1.773244e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 529 N_Lyso_66 N_Lyso_68 1 3.391187e-03 1.140351e-05 ; 0.387063 2.521187e-01 5.304165e-01 4.146372e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 511 530 N_Lyso_66 CA_Lyso_68 1 1.131575e-02 1.227285e-04 ; 0.470483 2.608321e-01 3.980606e-01 2.631372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 531 N_Lyso_66 CB_Lyso_68 1 4.538898e-03 3.578177e-05 ; 0.446120 1.439392e-01 2.298928e-02 1.403177e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 532 + N_Lyso_66 OD1_Lyso_68 1 0.000000e+00 4.860342e-07 ; 0.297775 -4.860342e-07 0.000000e+00 1.565742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 534 N_Lyso_66 ND2_Lyso_68 1 0.000000e+00 1.531498e-06 ; 0.327662 -1.531498e-06 1.508215e-03 1.674155e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 511 535 N_Lyso_66 CA_Lyso_69 1 7.311982e-03 8.562426e-05 ; 0.476534 1.561038e-01 2.905255e-02 2.500000e-08 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 539 N_Lyso_66 CB_Lyso_69 1 7.224416e-03 4.996762e-05 ; 0.436497 2.611301e-01 2.192230e-01 7.555250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 540 @@ -35027,15 +39097,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_66 OE1_Lyso_69 1 1.083049e-03 1.944689e-06 ; 0.348632 1.507946e-01 2.623106e-02 3.270725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 543 N_Lyso_66 NE2_Lyso_69 1 1.405838e-03 1.946297e-06 ; 0.333846 2.538642e-01 1.906186e-01 4.934625e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 511 544 CA_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.131929e-05 ; 0.439060 -5.131929e-05 9.999978e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 521 + CA_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.432248e-05 ; 0.394762 -1.432248e-05 0.000000e+00 6.131677e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 522 + CA_Lyso_66 CD1_Lyso_67 1 0.000000e+00 1.484221e-05 ; 0.395936 -1.484221e-05 0.000000e+00 3.719136e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 523 + CA_Lyso_66 CD2_Lyso_67 1 0.000000e+00 1.484221e-05 ; 0.395936 -1.484221e-05 0.000000e+00 3.719136e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 524 + CA_Lyso_66 CE1_Lyso_67 1 0.000000e+00 1.012102e-05 ; 0.383503 -1.012102e-05 0.000000e+00 1.244958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 525 + CA_Lyso_66 CE2_Lyso_67 1 0.000000e+00 1.012102e-05 ; 0.383503 -1.012102e-05 0.000000e+00 1.244958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 526 + CA_Lyso_66 CZ_Lyso_67 1 0.000000e+00 6.725523e-06 ; 0.370661 -6.725523e-06 0.000000e+00 2.697398e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 527 CA_Lyso_66 C_Lyso_67 1 0.000000e+00 9.589320e-06 ; 0.381782 -9.589320e-06 9.999851e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 528 CA_Lyso_66 O_Lyso_67 1 0.000000e+00 4.930057e-05 ; 0.437594 -4.930057e-05 9.832730e-02 6.777857e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 529 CA_Lyso_66 N_Lyso_68 1 0.000000e+00 4.346108e-06 ; 0.357417 -4.346108e-06 9.999878e-01 4.579388e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 512 530 CA_Lyso_66 CA_Lyso_68 1 0.000000e+00 2.685768e-05 ; 0.415996 -2.685768e-05 9.999725e-01 4.343370e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 512 531 CA_Lyso_66 CB_Lyso_68 1 7.177828e-03 1.458195e-04 ; 0.522361 8.833043e-02 6.276265e-01 1.146902e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 532 - CA_Lyso_66 CG_Lyso_68 1 0.000000e+00 1.165102e-05 ; 0.388029 -1.165102e-05 1.712425e-04 3.381899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 533 - CA_Lyso_66 OD1_Lyso_68 1 0.000000e+00 4.081120e-06 ; 0.355548 -4.081120e-06 2.311975e-04 3.581420e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 534 + CA_Lyso_66 CG_Lyso_68 1 0.000000e+00 7.401937e-06 ; 0.373633 -7.401937e-06 1.712425e-04 3.381899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 533 + CA_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.919512e-06 ; 0.345761 -2.919512e-06 2.311975e-04 3.581420e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 534 CA_Lyso_66 ND2_Lyso_68 1 0.000000e+00 8.992322e-06 ; 0.379743 -8.992322e-06 2.188330e-03 5.274884e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 512 535 CA_Lyso_66 C_Lyso_68 1 8.744182e-03 1.207624e-04 ; 0.489819 1.582875e-01 5.214619e-01 2.479811e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 536 + CA_Lyso_66 O_Lyso_68 1 0.000000e+00 2.519702e-06 ; 0.341543 -2.519702e-06 0.000000e+00 3.576838e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 537 CA_Lyso_66 N_Lyso_69 1 6.913123e-03 3.516602e-05 ; 0.414707 3.397546e-01 9.952894e-01 1.362537e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 512 538 CA_Lyso_66 CA_Lyso_69 1 1.030903e-02 1.080389e-04 ; 0.467800 2.459207e-01 9.989979e-01 8.798572e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 512 539 CA_Lyso_66 CB_Lyso_69 1 4.623319e-03 2.083989e-05 ; 0.406434 2.564202e-01 9.982765e-01 7.183807e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 540 @@ -35052,13 +39129,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_66 OD2_Lyso_70 1 5.892058e-03 3.486631e-05 ; 0.425295 2.489247e-01 1.733351e-01 4.705775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 512 552 CB_Lyso_66 CA_Lyso_67 1 0.000000e+00 2.528158e-05 ; 0.413905 -2.528158e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 520 CB_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.749184e-05 ; 0.401393 -1.749184e-05 9.734482e-01 5.322484e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 521 + CB_Lyso_66 CG_Lyso_67 1 0.000000e+00 4.648461e-06 ; 0.359426 -4.648461e-06 0.000000e+00 7.306836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 522 + CB_Lyso_66 CD1_Lyso_67 1 0.000000e+00 7.043700e-06 ; 0.372092 -7.043700e-06 0.000000e+00 6.039894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 523 + CB_Lyso_66 CD2_Lyso_67 1 0.000000e+00 7.043700e-06 ; 0.372092 -7.043700e-06 0.000000e+00 6.039894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 524 + CB_Lyso_66 CE1_Lyso_67 1 0.000000e+00 4.705170e-06 ; 0.359789 -4.705170e-06 0.000000e+00 3.103818e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 525 + CB_Lyso_66 CE2_Lyso_67 1 0.000000e+00 4.705170e-06 ; 0.359789 -4.705170e-06 0.000000e+00 3.103818e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 526 + CB_Lyso_66 CZ_Lyso_67 1 0.000000e+00 4.065465e-06 ; 0.355434 -4.065465e-06 0.000000e+00 1.400868e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 527 CB_Lyso_66 C_Lyso_67 1 0.000000e+00 8.042413e-05 ; 0.455808 -8.042413e-05 4.708897e-02 5.712352e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 528 + CB_Lyso_66 O_Lyso_67 1 0.000000e+00 1.974523e-06 ; 0.334674 -1.974523e-06 0.000000e+00 2.313058e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 529 + CB_Lyso_66 N_Lyso_68 1 0.000000e+00 3.195235e-06 ; 0.348371 -3.195235e-06 0.000000e+00 1.046488e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 513 530 + CB_Lyso_66 CA_Lyso_68 1 0.000000e+00 2.664913e-05 ; 0.415726 -2.664913e-05 0.000000e+00 1.397025e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 531 + CB_Lyso_66 CB_Lyso_68 1 0.000000e+00 1.195783e-05 ; 0.388870 -1.195783e-05 0.000000e+00 6.898934e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 532 + CB_Lyso_66 CG_Lyso_68 1 0.000000e+00 4.348644e-06 ; 0.357434 -4.348644e-06 0.000000e+00 3.374217e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 533 + CB_Lyso_66 OD1_Lyso_68 1 0.000000e+00 3.145448e-06 ; 0.347915 -3.145448e-06 0.000000e+00 3.507207e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 534 + CB_Lyso_66 ND2_Lyso_68 1 0.000000e+00 7.661975e-06 ; 0.374710 -7.661975e-06 0.000000e+00 4.438495e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 513 535 + CB_Lyso_66 C_Lyso_68 1 0.000000e+00 3.730226e-06 ; 0.352894 -3.730226e-06 0.000000e+00 2.962116e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 536 + CB_Lyso_66 O_Lyso_68 1 0.000000e+00 2.358812e-06 ; 0.339670 -2.358812e-06 0.000000e+00 4.208551e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 537 + CB_Lyso_66 N_Lyso_69 1 0.000000e+00 4.055632e-06 ; 0.355362 -4.055632e-06 0.000000e+00 2.831375e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 513 538 CB_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.009609e-04 ; 0.464529 -1.009609e-04 2.096469e-02 1.625199e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 539 CB_Lyso_66 CB_Lyso_69 1 8.942554e-03 1.207793e-04 ; 0.488002 1.655277e-01 2.571070e-01 1.063662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 540 CB_Lyso_66 CG_Lyso_69 1 4.143872e-03 3.829780e-05 ; 0.458101 1.120931e-01 1.049608e-01 1.214139e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 541 CB_Lyso_66 CD_Lyso_69 1 4.017407e-03 3.509903e-05 ; 0.453828 1.149573e-01 5.155658e-02 5.644025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 542 CB_Lyso_66 OE1_Lyso_69 1 1.705394e-03 7.103475e-06 ; 0.401120 1.023573e-01 2.871030e-02 4.005352e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 543 CB_Lyso_66 NE2_Lyso_69 1 3.306530e-03 1.812585e-05 ; 0.419908 1.507948e-01 1.447984e-01 7.953820e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 513 544 + CB_Lyso_66 O_Lyso_69 1 0.000000e+00 2.071190e-06 ; 0.336010 -2.071190e-06 0.000000e+00 1.725490e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 546 CB_Lyso_66 CG_Lyso_70 1 8.018168e-03 6.978324e-05 ; 0.453537 2.303240e-01 1.211827e-01 1.199347e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 550 CB_Lyso_66 OD1_Lyso_70 1 1.810365e-03 6.520160e-06 ; 0.391515 1.256650e-01 1.617365e-02 1.062995e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 513 551 CB_Lyso_66 OD2_Lyso_70 1 1.810365e-03 6.520160e-06 ; 0.391515 1.256650e-01 1.617365e-02 1.062995e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 513 552 @@ -35066,14 +39160,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_66 N_Lyso_67 1 0.000000e+00 3.276059e-05 ; 0.422941 -3.276059e-05 1.000000e+00 9.999885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 519 CG_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.588568e-04 ; 0.482411 -1.588568e-04 9.993274e-01 9.935066e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 520 CG_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.465961e-04 ; 0.479193 -1.465961e-04 1.056938e-01 2.060886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 521 - CG_Lyso_66 C_Lyso_67 1 0.000000e+00 1.761617e-05 ; 0.401630 -1.761617e-05 1.712925e-04 2.290939e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 528 + CG_Lyso_66 CG_Lyso_67 1 0.000000e+00 8.343943e-06 ; 0.377382 -8.343943e-06 0.000000e+00 2.866052e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 522 + CG_Lyso_66 CD1_Lyso_67 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 0.000000e+00 3.512889e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 523 + CG_Lyso_66 CD2_Lyso_67 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 0.000000e+00 3.512889e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 524 + CG_Lyso_66 CE1_Lyso_67 1 0.000000e+00 9.270401e-06 ; 0.380708 -9.270401e-06 0.000000e+00 2.145196e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 525 + CG_Lyso_66 CE2_Lyso_67 1 0.000000e+00 9.270401e-06 ; 0.380708 -9.270401e-06 0.000000e+00 2.145196e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 526 + CG_Lyso_66 CZ_Lyso_67 1 0.000000e+00 6.985094e-06 ; 0.371833 -6.985094e-06 0.000000e+00 1.213175e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 527 + CG_Lyso_66 C_Lyso_67 1 0.000000e+00 1.336768e-05 ; 0.392498 -1.336768e-05 1.712925e-04 2.290939e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 528 + CG_Lyso_66 O_Lyso_67 1 0.000000e+00 6.200367e-06 ; 0.368158 -6.200367e-06 0.000000e+00 1.576501e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 529 + CG_Lyso_66 N_Lyso_68 1 0.000000e+00 6.240869e-06 ; 0.368358 -6.240869e-06 0.000000e+00 7.052631e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 530 + CG_Lyso_66 CA_Lyso_68 1 0.000000e+00 5.680072e-05 ; 0.442788 -5.680072e-05 0.000000e+00 1.491155e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 531 + CG_Lyso_66 CB_Lyso_68 1 0.000000e+00 2.879947e-05 ; 0.418423 -2.879947e-05 0.000000e+00 7.359108e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 532 + CG_Lyso_66 CG_Lyso_68 1 0.000000e+00 8.979935e-06 ; 0.379699 -8.979935e-06 0.000000e+00 3.779012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 533 + CG_Lyso_66 OD1_Lyso_68 1 0.000000e+00 6.817543e-06 ; 0.371081 -6.817543e-06 0.000000e+00 3.806263e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 534 + CG_Lyso_66 ND2_Lyso_68 1 0.000000e+00 1.319715e-05 ; 0.392079 -1.319715e-05 0.000000e+00 4.752877e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 514 535 + CG_Lyso_66 C_Lyso_68 1 0.000000e+00 7.628334e-06 ; 0.374572 -7.628334e-06 0.000000e+00 2.139724e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 536 + CG_Lyso_66 O_Lyso_68 1 0.000000e+00 6.135728e-06 ; 0.367837 -6.135728e-06 0.000000e+00 3.595869e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 537 + CG_Lyso_66 N_Lyso_69 1 0.000000e+00 8.115021e-06 ; 0.376508 -8.115021e-06 0.000000e+00 2.297167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 538 CG_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.683318e-04 ; 0.484746 -1.683318e-04 2.529783e-02 1.836915e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 539 CG_Lyso_66 CB_Lyso_69 1 1.119315e-02 2.043420e-04 ; 0.513138 1.532805e-01 2.302300e-01 1.205594e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 540 CG_Lyso_66 CG_Lyso_69 1 5.754862e-03 7.714962e-05 ; 0.487397 1.073189e-01 1.275697e-01 1.617658e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 541 CG_Lyso_66 CD_Lyso_69 1 5.485092e-03 5.144329e-05 ; 0.459224 1.462107e-01 1.387674e-01 8.325477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 542 CG_Lyso_66 OE1_Lyso_69 1 2.240806e-03 8.211149e-06 ; 0.392645 1.528778e-01 1.151076e-01 6.074472e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 543 CG_Lyso_66 NE2_Lyso_69 1 4.182241e-03 2.703669e-05 ; 0.431609 1.617352e-01 2.571473e-01 1.144367e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 514 544 - CG_Lyso_66 N_Lyso_70 1 0.000000e+00 9.157937e-06 ; 0.380321 -9.157937e-06 3.671725e-04 1.499100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 547 + CG_Lyso_66 O_Lyso_69 1 0.000000e+00 4.275654e-06 ; 0.356930 -4.275654e-06 0.000000e+00 1.746617e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 546 CG_Lyso_66 CB_Lyso_70 1 1.174555e-02 2.436015e-04 ; 0.524165 1.415815e-01 3.394934e-02 2.226580e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 549 CG_Lyso_66 CG_Lyso_70 1 6.588954e-03 5.237026e-05 ; 0.446730 2.072470e-01 1.723726e-01 3.195295e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 550 CG_Lyso_66 OD1_Lyso_70 1 2.865726e-03 1.069630e-05 ; 0.393852 1.919446e-01 1.088842e-01 2.709502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 514 551 @@ -35082,17 +39192,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_66 O_Lyso_66 1 0.000000e+00 8.452828e-06 ; 0.377790 -8.452828e-06 2.158804e-01 1.596344e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 518 CD1_Lyso_66 N_Lyso_67 1 0.000000e+00 1.585943e-05 ; 0.398129 -1.585943e-05 6.934220e-02 5.508371e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 519 CD1_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.062949e-04 ; 0.466526 -1.062949e-04 3.843424e-02 2.960002e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 520 - CD1_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.821969e-06 ; 0.371101 -6.821969e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 521 + CD1_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.075446e-06 ; 0.367535 -6.075446e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 521 + CD1_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.646328e-06 ; 0.329642 -1.646328e-06 0.000000e+00 5.598390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 522 + CD1_Lyso_66 CD1_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 523 + CD1_Lyso_66 CD2_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 524 + CD1_Lyso_66 CE1_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 525 + CD1_Lyso_66 CE2_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 526 + CD1_Lyso_66 CZ_Lyso_67 1 0.000000e+00 2.436451e-06 ; 0.340588 -2.436451e-06 0.000000e+00 8.377498e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 527 + CD1_Lyso_66 C_Lyso_67 1 0.000000e+00 3.406761e-06 ; 0.350237 -3.406761e-06 0.000000e+00 2.584712e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 528 + CD1_Lyso_66 O_Lyso_67 1 0.000000e+00 2.390438e-06 ; 0.340048 -2.390438e-06 0.000000e+00 3.688439e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 529 + CD1_Lyso_66 N_Lyso_68 1 0.000000e+00 1.344717e-06 ; 0.324130 -1.344717e-06 0.000000e+00 1.193490e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 530 + CD1_Lyso_66 CA_Lyso_68 1 0.000000e+00 1.504926e-05 ; 0.396393 -1.504926e-05 0.000000e+00 3.659102e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 531 + CD1_Lyso_66 CB_Lyso_68 1 0.000000e+00 9.390552e-06 ; 0.381116 -9.390552e-06 0.000000e+00 3.205853e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 532 + CD1_Lyso_66 CG_Lyso_68 1 0.000000e+00 2.851981e-06 ; 0.345087 -2.851981e-06 0.000000e+00 1.362497e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 533 + CD1_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.750212e-06 ; 0.344044 -2.750212e-06 0.000000e+00 1.559234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 534 + CD1_Lyso_66 ND2_Lyso_68 1 0.000000e+00 6.453153e-06 ; 0.369386 -6.453153e-06 0.000000e+00 1.961123e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 515 535 + CD1_Lyso_66 C_Lyso_68 1 0.000000e+00 2.141403e-06 ; 0.336944 -2.141403e-06 0.000000e+00 9.283005e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 536 + CD1_Lyso_66 O_Lyso_68 1 0.000000e+00 2.899171e-06 ; 0.345559 -2.899171e-06 0.000000e+00 1.809585e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 537 CD1_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.059734e-05 ; 0.384975 -1.059734e-05 2.879055e-03 1.012132e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 539 CD1_Lyso_66 CB_Lyso_69 1 3.180466e-03 1.901667e-05 ; 0.426030 1.329802e-01 1.026156e-01 7.941482e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 540 CD1_Lyso_66 CG_Lyso_69 1 1.521060e-03 6.783556e-06 ; 0.405713 8.526591e-02 5.513734e-02 1.068762e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 541 CD1_Lyso_66 CD_Lyso_69 1 1.222634e-03 2.982067e-06 ; 0.366891 1.253186e-01 8.297843e-02 7.441852e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 542 CD1_Lyso_66 OE1_Lyso_69 1 6.496965e-04 5.596272e-07 ; 0.308459 1.885655e-01 1.954811e-01 5.191203e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 543 CD1_Lyso_66 NE2_Lyso_69 1 9.745223e-04 1.325514e-06 ; 0.332863 1.791180e-01 2.775296e-01 8.839448e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 515 544 - CD1_Lyso_66 C_Lyso_69 1 0.000000e+00 6.448005e-06 ; 0.369362 -6.448005e-06 1.328675e-04 6.935100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 545 - CD1_Lyso_66 N_Lyso_70 1 0.000000e+00 3.931167e-06 ; 0.354441 -3.931167e-06 8.467250e-05 3.346575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 547 - CD1_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.707926e-05 ; 0.416281 -2.707926e-05 9.520275e-04 2.391115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 548 - CD1_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.312137e-05 ; 0.391891 -1.312137e-05 1.148615e-03 2.852340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 549 + CD1_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.482362e-05 ; 0.413275 -2.482362e-05 0.000000e+00 1.943505e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 548 + CD1_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.243106e-05 ; 0.390130 -1.243106e-05 5.001175e-04 2.417627e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 549 CD1_Lyso_66 CG_Lyso_70 1 2.680074e-03 1.604142e-05 ; 0.426104 1.119414e-01 3.881245e-02 4.502772e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 550 CD1_Lyso_66 OD1_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 515 551 CD1_Lyso_66 OD2_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 515 552 @@ -35100,28 +39224,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_66 O_Lyso_66 1 0.000000e+00 8.452828e-06 ; 0.377790 -8.452828e-06 2.158804e-01 1.596344e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 518 CD2_Lyso_66 N_Lyso_67 1 0.000000e+00 1.585943e-05 ; 0.398129 -1.585943e-05 6.934220e-02 5.508371e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 519 CD2_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.062949e-04 ; 0.466526 -1.062949e-04 3.843424e-02 2.960002e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 520 - CD2_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.821969e-06 ; 0.371101 -6.821969e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 521 + CD2_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.075446e-06 ; 0.367535 -6.075446e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 521 + CD2_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.646328e-06 ; 0.329642 -1.646328e-06 0.000000e+00 5.598390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 522 + CD2_Lyso_66 CD1_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 523 + CD2_Lyso_66 CD2_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 524 + CD2_Lyso_66 CE1_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 525 + CD2_Lyso_66 CE2_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 526 + CD2_Lyso_66 CZ_Lyso_67 1 0.000000e+00 2.436451e-06 ; 0.340588 -2.436451e-06 0.000000e+00 8.377498e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 527 + CD2_Lyso_66 C_Lyso_67 1 0.000000e+00 3.406761e-06 ; 0.350237 -3.406761e-06 0.000000e+00 2.584712e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 528 + CD2_Lyso_66 O_Lyso_67 1 0.000000e+00 2.390438e-06 ; 0.340048 -2.390438e-06 0.000000e+00 3.688439e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 529 + CD2_Lyso_66 N_Lyso_68 1 0.000000e+00 1.344717e-06 ; 0.324130 -1.344717e-06 0.000000e+00 1.193490e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 530 + CD2_Lyso_66 CA_Lyso_68 1 0.000000e+00 1.504926e-05 ; 0.396393 -1.504926e-05 0.000000e+00 3.659102e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 531 + CD2_Lyso_66 CB_Lyso_68 1 0.000000e+00 9.390552e-06 ; 0.381116 -9.390552e-06 0.000000e+00 3.205853e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 532 + CD2_Lyso_66 CG_Lyso_68 1 0.000000e+00 2.851981e-06 ; 0.345087 -2.851981e-06 0.000000e+00 1.362497e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 533 + CD2_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.750212e-06 ; 0.344044 -2.750212e-06 0.000000e+00 1.559234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 534 + CD2_Lyso_66 ND2_Lyso_68 1 0.000000e+00 6.453153e-06 ; 0.369386 -6.453153e-06 0.000000e+00 1.961123e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 516 535 + CD2_Lyso_66 C_Lyso_68 1 0.000000e+00 2.141403e-06 ; 0.336944 -2.141403e-06 0.000000e+00 9.283005e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 536 + CD2_Lyso_66 O_Lyso_68 1 0.000000e+00 2.899171e-06 ; 0.345559 -2.899171e-06 0.000000e+00 1.809585e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 537 CD2_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.059734e-05 ; 0.384975 -1.059734e-05 2.879055e-03 1.012132e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 539 CD2_Lyso_66 CB_Lyso_69 1 3.180466e-03 1.901667e-05 ; 0.426030 1.329802e-01 1.026156e-01 7.941482e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 540 CD2_Lyso_66 CG_Lyso_69 1 1.521060e-03 6.783556e-06 ; 0.405713 8.526591e-02 5.513734e-02 1.068762e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 541 CD2_Lyso_66 CD_Lyso_69 1 1.222634e-03 2.982067e-06 ; 0.366891 1.253186e-01 8.297843e-02 7.441852e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 542 CD2_Lyso_66 OE1_Lyso_69 1 6.496965e-04 5.596272e-07 ; 0.308459 1.885655e-01 1.954811e-01 5.191203e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 543 CD2_Lyso_66 NE2_Lyso_69 1 9.745223e-04 1.325514e-06 ; 0.332863 1.791180e-01 2.775296e-01 8.839448e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 516 544 - CD2_Lyso_66 C_Lyso_69 1 0.000000e+00 6.448005e-06 ; 0.369362 -6.448005e-06 1.328675e-04 6.935100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 545 - CD2_Lyso_66 N_Lyso_70 1 0.000000e+00 3.931167e-06 ; 0.354441 -3.931167e-06 8.467250e-05 3.346575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 547 - CD2_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.707926e-05 ; 0.416281 -2.707926e-05 9.520275e-04 2.391115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 548 - CD2_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.312137e-05 ; 0.391891 -1.312137e-05 1.148615e-03 2.852340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 549 + CD2_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.482362e-05 ; 0.413275 -2.482362e-05 0.000000e+00 1.943505e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 548 + CD2_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.243106e-05 ; 0.390130 -1.243106e-05 5.001175e-04 2.417627e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 549 CD2_Lyso_66 CG_Lyso_70 1 2.680074e-03 1.604142e-05 ; 0.426104 1.119414e-01 3.881245e-02 4.502772e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 550 CD2_Lyso_66 OD1_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 516 551 CD2_Lyso_66 OD2_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 516 552 C_Lyso_66 CG_Lyso_67 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.073189e-01 9.449461e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 522 C_Lyso_66 CD1_Lyso_67 1 0.000000e+00 4.523103e-06 ; 0.358608 -4.523103e-06 1.522552e-03 5.136714e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 523 C_Lyso_66 CD2_Lyso_67 1 0.000000e+00 4.523103e-06 ; 0.358608 -4.523103e-06 1.522552e-03 5.136714e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 524 + C_Lyso_66 CE1_Lyso_67 1 0.000000e+00 1.918967e-06 ; 0.333879 -1.918967e-06 0.000000e+00 9.473559e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 525 + C_Lyso_66 CE2_Lyso_67 1 0.000000e+00 1.918967e-06 ; 0.333879 -1.918967e-06 0.000000e+00 9.473559e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 526 + C_Lyso_66 CZ_Lyso_67 1 0.000000e+00 9.878233e-07 ; 0.315905 -9.878233e-07 0.000000e+00 1.149268e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 527 C_Lyso_66 O_Lyso_67 1 0.000000e+00 4.567884e-06 ; 0.358902 -4.567884e-06 1.000000e+00 8.927332e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 529 C_Lyso_66 N_Lyso_68 1 0.000000e+00 1.044254e-06 ; 0.317371 -1.044254e-06 9.999962e-01 9.463464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 517 530 C_Lyso_66 CA_Lyso_68 1 0.000000e+00 4.366504e-06 ; 0.357556 -4.366504e-06 1.000000e+00 7.546296e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 517 531 C_Lyso_66 CB_Lyso_68 1 0.000000e+00 1.258164e-05 ; 0.390521 -1.258164e-05 4.526511e-01 1.680763e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 517 532 + C_Lyso_66 CG_Lyso_68 1 0.000000e+00 1.625007e-06 ; 0.329284 -1.625007e-06 0.000000e+00 4.825123e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 533 + C_Lyso_66 OD1_Lyso_68 1 0.000000e+00 5.878172e-07 ; 0.302531 -5.878172e-07 0.000000e+00 4.315472e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 534 + C_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.174668e-06 ; 0.337377 -2.174668e-06 4.991275e-04 6.219784e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 517 535 C_Lyso_66 C_Lyso_68 1 3.467020e-03 1.731653e-05 ; 0.413445 1.735368e-01 9.551452e-01 3.387092e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 536 + C_Lyso_66 O_Lyso_68 1 0.000000e+00 4.999687e-07 ; 0.298478 -4.999687e-07 0.000000e+00 2.924073e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 537 C_Lyso_66 N_Lyso_69 1 2.014107e-03 3.250190e-06 ; 0.342482 3.120301e-01 9.979353e-01 2.463065e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 517 538 C_Lyso_66 CA_Lyso_69 1 5.132284e-03 2.343817e-05 ; 0.407320 2.809556e-01 9.991054e-01 4.484080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 517 539 C_Lyso_66 CB_Lyso_69 1 3.882833e-03 1.281078e-05 ; 0.385838 2.942130e-01 9.955562e-01 3.462072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 517 540 @@ -35138,12 +39283,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_66 OD2_Lyso_70 1 1.981093e-03 3.272544e-06 ; 0.343819 2.998224e-01 4.615692e-01 1.266075e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 517 552 O_Lyso_66 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 518 518 O_Lyso_66 CB_Lyso_67 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999954e-01 9.999400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 518 521 + O_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.922062e-06 ; 0.333924 -1.922062e-06 0.000000e+00 3.843795e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 522 + O_Lyso_66 CD1_Lyso_67 1 0.000000e+00 2.551493e-06 ; 0.341900 -2.551493e-06 0.000000e+00 2.049684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 523 + O_Lyso_66 CD2_Lyso_67 1 0.000000e+00 2.551493e-06 ; 0.341900 -2.551493e-06 0.000000e+00 2.049684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 524 + O_Lyso_66 CE1_Lyso_67 1 0.000000e+00 7.209600e-07 ; 0.307723 -7.209600e-07 0.000000e+00 3.672424e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 525 + O_Lyso_66 CE2_Lyso_67 1 0.000000e+00 7.209600e-07 ; 0.307723 -7.209600e-07 0.000000e+00 3.672424e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 526 + O_Lyso_66 CZ_Lyso_67 1 0.000000e+00 3.975380e-07 ; 0.292830 -3.975380e-07 0.000000e+00 1.069943e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 527 O_Lyso_66 C_Lyso_67 1 0.000000e+00 4.538921e-07 ; 0.296082 -4.538921e-07 9.999848e-01 9.797009e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 528 O_Lyso_66 O_Lyso_67 1 0.000000e+00 2.752950e-06 ; 0.344072 -2.752950e-06 9.999911e-01 8.591237e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 529 O_Lyso_66 N_Lyso_68 1 0.000000e+00 1.598978e-06 ; 0.328842 -1.598978e-06 9.995090e-01 5.913813e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 518 530 O_Lyso_66 CA_Lyso_68 1 0.000000e+00 3.834035e-06 ; 0.353702 -3.834035e-06 9.965955e-01 4.448189e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 518 531 O_Lyso_66 CB_Lyso_68 1 0.000000e+00 2.642324e-05 ; 0.415431 -2.642324e-05 2.323445e-02 1.627239e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 518 532 + O_Lyso_66 CG_Lyso_68 1 0.000000e+00 7.882788e-07 ; 0.310020 -7.882788e-07 0.000000e+00 9.093020e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 533 O_Lyso_66 OD1_Lyso_68 1 0.000000e+00 1.060309e-05 ; 0.384993 -1.060309e-05 1.640125e-03 2.105833e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 534 + O_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.029857e-06 ; 0.335446 -2.029857e-06 0.000000e+00 8.774580e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 518 535 O_Lyso_66 C_Lyso_68 1 1.703966e-03 3.753979e-06 ; 0.360721 1.933615e-01 9.102146e-01 2.204080e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 536 O_Lyso_66 O_Lyso_68 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.180940e-01 8.456346e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 537 O_Lyso_66 N_Lyso_69 1 4.622295e-04 1.904020e-07 ; 0.272774 2.805329e-01 9.976370e-01 4.514057e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 518 538 @@ -35281,15 +39434,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_66 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 518 1284 N_Lyso_67 CD1_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.296864e-01 8.302692e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 523 N_Lyso_67 CD2_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.420209e-01 8.292402e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 524 + N_Lyso_67 CE1_Lyso_67 1 0.000000e+00 1.346701e-06 ; 0.324170 -1.346701e-06 0.000000e+00 2.499744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 525 + N_Lyso_67 CE2_Lyso_67 1 0.000000e+00 1.346701e-06 ; 0.324170 -1.346701e-06 0.000000e+00 2.499744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 526 + N_Lyso_67 CZ_Lyso_67 1 0.000000e+00 7.134884e-07 ; 0.307455 -7.134884e-07 0.000000e+00 2.210255e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 527 N_Lyso_67 CA_Lyso_68 1 0.000000e+00 4.713084e-06 ; 0.359839 -4.713084e-06 1.000000e+00 9.999286e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 531 N_Lyso_67 CB_Lyso_68 1 0.000000e+00 5.636284e-06 ; 0.365244 -5.636284e-06 4.711596e-01 2.367110e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 532 - N_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.354823e-06 ; 0.324332 -1.354823e-06 3.553050e-04 3.342541e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 535 + N_Lyso_67 CG_Lyso_68 1 0.000000e+00 8.088112e-07 ; 0.310685 -8.088112e-07 0.000000e+00 2.813172e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 533 + N_Lyso_67 OD1_Lyso_68 1 0.000000e+00 3.478244e-07 ; 0.289588 -3.478244e-07 0.000000e+00 2.720397e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 519 534 + N_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.032242e-06 ; 0.317065 -1.032242e-06 3.553050e-04 3.342541e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 535 N_Lyso_67 C_Lyso_68 1 1.583766e-03 8.119513e-06 ; 0.415247 7.723104e-02 2.373114e-01 5.369093e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 536 + N_Lyso_67 O_Lyso_68 1 0.000000e+00 2.487114e-07 ; 0.281606 -2.487114e-07 0.000000e+00 2.351319e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 519 537 N_Lyso_67 N_Lyso_69 1 3.699216e-03 1.189597e-05 ; 0.384192 2.875805e-01 7.240397e-01 2.860622e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 519 538 N_Lyso_67 CA_Lyso_69 1 1.274127e-02 1.340852e-04 ; 0.468125 3.026804e-01 5.910960e-01 1.746492e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 539 N_Lyso_67 CB_Lyso_69 1 5.339898e-03 4.198298e-05 ; 0.445920 1.697980e-01 3.781177e-02 6.067500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 540 N_Lyso_67 CG_Lyso_69 1 3.894549e-03 2.806518e-05 ; 0.439493 1.351097e-01 2.064393e-02 1.533502e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 541 - N_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.932138e-06 ; 0.334069 -1.932138e-06 2.281050e-04 5.962150e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 544 N_Lyso_67 N_Lyso_70 1 2.079959e-03 8.224568e-06 ; 0.397658 1.315033e-01 1.809667e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 519 547 N_Lyso_67 CA_Lyso_70 1 1.056921e-02 1.209833e-04 ; 0.474731 2.308338e-01 1.223774e-01 1.495500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 548 N_Lyso_67 CB_Lyso_70 1 7.796297e-03 5.191381e-05 ; 0.433743 2.927075e-01 4.025108e-01 9.430000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 549 @@ -35309,8 +39467,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_67 CA_Lyso_69 1 0.000000e+00 1.858979e-05 ; 0.403434 -1.858979e-05 1.000000e+00 3.919639e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 520 539 CA_Lyso_67 CB_Lyso_69 1 8.671993e-03 1.692187e-04 ; 0.518866 1.111039e-01 8.165295e-01 9.626746e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 540 CA_Lyso_67 CG_Lyso_69 1 0.000000e+00 1.012156e-04 ; 0.464626 -1.012156e-04 6.044141e-02 1.242675e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 541 + CA_Lyso_67 CD_Lyso_69 1 0.000000e+00 4.776279e-06 ; 0.360239 -4.776279e-06 0.000000e+00 9.824415e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 520 542 + CA_Lyso_67 OE1_Lyso_69 1 0.000000e+00 4.875263e-06 ; 0.360855 -4.875263e-06 0.000000e+00 4.491432e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 520 543 CA_Lyso_67 NE2_Lyso_69 1 0.000000e+00 7.800081e-06 ; 0.375268 -7.800081e-06 1.498103e-03 1.687887e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 520 544 CA_Lyso_67 C_Lyso_69 1 9.741986e-03 1.214335e-04 ; 0.481521 1.953873e-01 9.182471e-01 2.138520e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 520 545 + CA_Lyso_67 O_Lyso_69 1 0.000000e+00 2.492362e-06 ; 0.341233 -2.492362e-06 0.000000e+00 2.832200e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 520 546 CA_Lyso_67 N_Lyso_70 1 4.976827e-03 1.945138e-05 ; 0.396886 3.183427e-01 1.000000e+00 2.185845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 520 547 CA_Lyso_67 CA_Lyso_70 1 7.444418e-03 5.820140e-05 ; 0.445503 2.380499e-01 1.000000e+00 1.024763e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 520 548 CA_Lyso_67 CB_Lyso_70 1 3.734694e-03 1.350614e-05 ; 0.391783 2.581778e-01 9.999030e-01 6.956222e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 549 @@ -35333,12 +39494,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_67 OD1_Lyso_68 1 0.000000e+00 1.704800e-05 ; 0.400534 -1.704800e-05 8.604904e-02 5.177750e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 534 CB_Lyso_67 ND2_Lyso_68 1 2.271784e-03 1.417546e-05 ; 0.429070 9.102003e-02 3.039175e-01 5.273560e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 521 535 CB_Lyso_67 C_Lyso_68 1 0.000000e+00 8.275698e-05 ; 0.456896 -8.275698e-05 4.066239e-02 5.533946e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 536 + CB_Lyso_67 O_Lyso_68 1 0.000000e+00 1.927464e-06 ; 0.334002 -1.927464e-06 0.000000e+00 2.245769e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 537 + CB_Lyso_67 N_Lyso_69 1 0.000000e+00 3.090140e-06 ; 0.347401 -3.090140e-06 0.000000e+00 8.052121e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 521 538 + CB_Lyso_67 CA_Lyso_69 1 0.000000e+00 2.576889e-05 ; 0.414564 -2.576889e-05 0.000000e+00 1.129899e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 539 + CB_Lyso_67 CB_Lyso_69 1 0.000000e+00 1.152217e-05 ; 0.387669 -1.152217e-05 0.000000e+00 5.607862e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 540 + CB_Lyso_67 CG_Lyso_69 1 0.000000e+00 1.624112e-05 ; 0.398919 -1.624112e-05 0.000000e+00 7.339435e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 541 + CB_Lyso_67 CD_Lyso_69 1 0.000000e+00 3.659748e-06 ; 0.352334 -3.659748e-06 0.000000e+00 1.886565e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 542 + CB_Lyso_67 OE1_Lyso_69 1 0.000000e+00 2.032611e-06 ; 0.335484 -2.032611e-06 0.000000e+00 9.309850e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 543 + CB_Lyso_67 NE2_Lyso_69 1 0.000000e+00 7.159687e-06 ; 0.372599 -7.159687e-06 0.000000e+00 2.479366e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 521 544 + CB_Lyso_67 C_Lyso_69 1 0.000000e+00 3.838009e-06 ; 0.353733 -3.838009e-06 0.000000e+00 2.474706e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 545 + CB_Lyso_67 O_Lyso_69 1 0.000000e+00 3.928673e-06 ; 0.354422 -3.928673e-06 0.000000e+00 3.186333e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 546 + CB_Lyso_67 N_Lyso_70 1 0.000000e+00 4.242785e-06 ; 0.356701 -4.242785e-06 0.000000e+00 3.950520e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 521 547 CB_Lyso_67 CA_Lyso_70 1 1.096549e-02 2.524878e-04 ; 0.533378 1.190571e-01 1.633147e-01 1.652221e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 548 CB_Lyso_67 CB_Lyso_70 1 1.142894e-02 1.481555e-04 ; 0.484677 2.204114e-01 6.124140e-01 8.811980e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 549 CB_Lyso_67 CG_Lyso_70 1 0.000000e+00 4.862055e-05 ; 0.437087 -4.862055e-05 2.948623e-02 8.844957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 550 CB_Lyso_67 OD1_Lyso_70 1 0.000000e+00 2.553285e-05 ; 0.414246 -2.553285e-05 1.052777e-02 6.195602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 521 551 CB_Lyso_67 OD2_Lyso_70 1 0.000000e+00 2.553285e-05 ; 0.414246 -2.553285e-05 1.052777e-02 6.195602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 521 552 - CB_Lyso_67 CA_Lyso_71 1 0.000000e+00 3.843782e-05 ; 0.428611 -3.843782e-05 3.689825e-04 7.307100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 556 CB_Lyso_67 CB_Lyso_71 1 1.805970e-02 3.890198e-04 ; 0.527485 2.095991e-01 1.330398e-01 2.357045e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 557 CB_Lyso_67 CG1_Lyso_71 1 1.218558e-02 1.501460e-04 ; 0.480594 2.472401e-01 4.153612e-01 3.566545e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 521 558 CB_Lyso_67 CG2_Lyso_71 1 1.218558e-02 1.501460e-04 ; 0.480594 2.472401e-01 4.153612e-01 3.566545e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 521 559 @@ -35352,12 +39523,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_67 CG_Lyso_68 1 0.000000e+00 6.598406e-06 ; 0.370072 -6.598406e-06 2.123252e-02 1.281841e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 533 CG_Lyso_67 OD1_Lyso_68 1 0.000000e+00 6.177312e-06 ; 0.368044 -6.177312e-06 2.361234e-02 1.234413e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 534 CG_Lyso_67 ND2_Lyso_68 1 2.193581e-03 1.175734e-05 ; 0.418337 1.023148e-01 8.580430e-02 1.198029e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 522 535 + CG_Lyso_67 C_Lyso_68 1 0.000000e+00 1.990062e-06 ; 0.334893 -1.990062e-06 0.000000e+00 1.187542e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 536 + CG_Lyso_67 O_Lyso_68 1 0.000000e+00 7.709860e-07 ; 0.309448 -7.709860e-07 0.000000e+00 1.020455e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 537 + CG_Lyso_67 N_Lyso_69 1 0.000000e+00 4.725187e-07 ; 0.297076 -4.725187e-07 0.000000e+00 5.692582e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 522 538 + CG_Lyso_67 CA_Lyso_69 1 0.000000e+00 5.851181e-06 ; 0.366384 -5.851181e-06 0.000000e+00 1.654298e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 539 + CG_Lyso_67 CB_Lyso_69 1 0.000000e+00 2.464996e-06 ; 0.340919 -2.464996e-06 0.000000e+00 1.015876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 540 + CG_Lyso_67 CG_Lyso_69 1 0.000000e+00 3.137662e-06 ; 0.347843 -3.137662e-06 0.000000e+00 1.703232e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 541 + CG_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.771365e-06 ; 0.344264 -2.771365e-06 0.000000e+00 2.226227e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 542 + CG_Lyso_67 OE1_Lyso_69 1 0.000000e+00 8.881588e-07 ; 0.313118 -8.881588e-07 0.000000e+00 2.338660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 543 + CG_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.194103e-06 ; 0.320937 -1.194103e-06 0.000000e+00 7.080172e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 522 544 + CG_Lyso_67 O_Lyso_69 1 0.000000e+00 3.743696e-07 ; 0.291368 -3.743696e-07 0.000000e+00 5.988927e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 546 CG_Lyso_67 CA_Lyso_70 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 1.012896e-02 2.694687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 548 CG_Lyso_67 CB_Lyso_70 1 6.912378e-03 5.794850e-05 ; 0.450715 2.061355e-01 1.339055e-01 2.535887e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 549 - CG_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.968410e-06 ; 0.346240 -2.968410e-06 1.001722e-03 2.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 550 - CG_Lyso_67 OD1_Lyso_70 1 0.000000e+00 8.475825e-07 ; 0.311900 -8.475825e-07 4.586025e-04 2.616687e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 551 - CG_Lyso_67 OD2_Lyso_70 1 0.000000e+00 8.475825e-07 ; 0.311900 -8.475825e-07 4.586025e-04 2.616687e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 552 - CG_Lyso_67 N_Lyso_71 1 0.000000e+00 1.780892e-06 ; 0.331808 -1.780892e-06 4.413450e-04 1.676000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 522 555 + CG_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.824019e-06 ; 0.344804 -2.824019e-06 1.001722e-03 2.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 550 + CG_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.090146e-07 ; 0.307294 -7.090146e-07 6.199750e-05 2.122137e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 551 + CG_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.090146e-07 ; 0.307294 -7.090146e-07 6.199750e-05 2.122137e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 552 CG_Lyso_67 CA_Lyso_71 1 7.865775e-03 1.106031e-04 ; 0.491290 1.398478e-01 2.124878e-02 1.937300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 556 CG_Lyso_67 CB_Lyso_71 1 1.275523e-02 1.343610e-04 ; 0.468199 3.027217e-01 4.880520e-01 7.666950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 557 CG_Lyso_67 CG1_Lyso_71 1 5.287564e-03 2.185663e-05 ; 0.400610 3.197922e-01 8.311233e-01 1.766732e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 522 558 @@ -35373,19 +39553,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_67 CG_Lyso_68 1 2.142748e-03 6.916307e-06 ; 0.384430 1.659618e-01 4.376491e-01 1.795512e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 533 CD1_Lyso_67 OD1_Lyso_68 1 7.895305e-04 9.364262e-07 ; 0.325350 1.664195e-01 3.751333e-01 1.525536e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 534 CD1_Lyso_67 ND2_Lyso_68 1 1.227834e-03 2.409619e-06 ; 0.353836 1.564122e-01 3.195613e-01 1.575513e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 523 535 - CD1_Lyso_67 C_Lyso_68 1 0.000000e+00 4.229078e-06 ; 0.356605 -4.229078e-06 1.487250e-05 1.065167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 536 + CD1_Lyso_67 C_Lyso_68 1 0.000000e+00 2.352509e-06 ; 0.339595 -2.352509e-06 0.000000e+00 1.070051e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 536 + CD1_Lyso_67 O_Lyso_68 1 0.000000e+00 1.968529e-06 ; 0.334589 -1.968529e-06 0.000000e+00 1.040993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 537 + CD1_Lyso_67 N_Lyso_69 1 0.000000e+00 8.687790e-07 ; 0.312543 -8.687790e-07 0.000000e+00 1.622981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 523 538 + CD1_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.245544e-06 ; 0.380622 -9.245544e-06 0.000000e+00 4.717847e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 539 + CD1_Lyso_67 CB_Lyso_69 1 0.000000e+00 4.728597e-06 ; 0.359938 -4.728597e-06 0.000000e+00 2.796455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 540 + CD1_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.955523e-06 ; 0.366924 -5.955523e-06 0.000000e+00 3.074285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 541 + CD1_Lyso_67 CD_Lyso_69 1 0.000000e+00 1.330761e-06 ; 0.323848 -1.330761e-06 0.000000e+00 1.031460e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 542 + CD1_Lyso_67 OE1_Lyso_69 1 0.000000e+00 9.889826e-07 ; 0.315936 -9.889826e-07 0.000000e+00 7.167165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 543 + CD1_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.590458e-06 ; 0.351773 -3.590458e-06 0.000000e+00 1.446701e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 523 544 + CD1_Lyso_67 C_Lyso_69 1 0.000000e+00 2.944781e-06 ; 0.346009 -2.944781e-06 0.000000e+00 3.445000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 545 + CD1_Lyso_67 O_Lyso_69 1 0.000000e+00 1.051719e-06 ; 0.317559 -1.051719e-06 0.000000e+00 7.235187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 546 CD1_Lyso_67 CA_Lyso_70 1 6.919995e-03 8.003300e-05 ; 0.475547 1.495831e-01 7.498646e-02 4.216200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 548 CD1_Lyso_67 CB_Lyso_70 1 4.490469e-03 1.936984e-05 ; 0.403465 2.602540e-01 5.195161e-01 3.472672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 549 CD1_Lyso_67 CG_Lyso_70 1 1.685146e-03 6.702639e-06 ; 0.398047 1.059179e-01 2.574961e-02 3.354420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 550 CD1_Lyso_67 OD1_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 523 551 CD1_Lyso_67 OD2_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 523 552 - CD1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.674608e-06 ; 0.343246 -2.674608e-06 1.189835e-03 1.058200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 553 CD1_Lyso_67 N_Lyso_71 1 1.632621e-03 7.406498e-06 ; 0.406869 8.997002e-02 8.137790e-03 5.918250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 523 555 CD1_Lyso_67 CA_Lyso_71 1 1.097557e-02 1.434167e-04 ; 0.485321 2.099881e-01 8.193962e-02 6.103550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 556 CD1_Lyso_67 CB_Lyso_71 1 7.352081e-03 4.382027e-05 ; 0.425805 3.083795e-01 8.312920e-01 2.201075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 557 CD1_Lyso_67 CG1_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 523 558 CD1_Lyso_67 CG2_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 523 559 - CD1_Lyso_67 CG_Lyso_104 1 0.000000e+00 2.832667e-06 ; 0.344892 -2.832667e-06 6.222400e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 807 CD1_Lyso_67 CD1_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 808 CD1_Lyso_67 CD2_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 809 CD1_Lyso_67 CE1_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 810 @@ -35399,38 +39587,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_67 CG_Lyso_68 1 2.142748e-03 6.916307e-06 ; 0.384430 1.659618e-01 4.376491e-01 1.795512e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 533 CD2_Lyso_67 OD1_Lyso_68 1 7.895305e-04 9.364262e-07 ; 0.325350 1.664195e-01 3.751333e-01 1.525536e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 534 CD2_Lyso_67 ND2_Lyso_68 1 1.227834e-03 2.409619e-06 ; 0.353836 1.564122e-01 3.195613e-01 1.575513e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 524 535 - CD2_Lyso_67 C_Lyso_68 1 0.000000e+00 4.229078e-06 ; 0.356605 -4.229078e-06 1.487250e-05 1.065167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 536 + CD2_Lyso_67 C_Lyso_68 1 0.000000e+00 2.352509e-06 ; 0.339595 -2.352509e-06 0.000000e+00 1.070051e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 536 + CD2_Lyso_67 O_Lyso_68 1 0.000000e+00 1.968529e-06 ; 0.334589 -1.968529e-06 0.000000e+00 1.040993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 537 + CD2_Lyso_67 N_Lyso_69 1 0.000000e+00 8.687790e-07 ; 0.312543 -8.687790e-07 0.000000e+00 1.622981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 524 538 + CD2_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.245544e-06 ; 0.380622 -9.245544e-06 0.000000e+00 4.717847e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 539 + CD2_Lyso_67 CB_Lyso_69 1 0.000000e+00 4.728597e-06 ; 0.359938 -4.728597e-06 0.000000e+00 2.796455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 540 + CD2_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.955523e-06 ; 0.366924 -5.955523e-06 0.000000e+00 3.074285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 541 + CD2_Lyso_67 CD_Lyso_69 1 0.000000e+00 1.330761e-06 ; 0.323848 -1.330761e-06 0.000000e+00 1.031460e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 542 + CD2_Lyso_67 OE1_Lyso_69 1 0.000000e+00 9.889826e-07 ; 0.315936 -9.889826e-07 0.000000e+00 7.167165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 543 + CD2_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.590458e-06 ; 0.351773 -3.590458e-06 0.000000e+00 1.446701e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 524 544 + CD2_Lyso_67 C_Lyso_69 1 0.000000e+00 2.944781e-06 ; 0.346009 -2.944781e-06 0.000000e+00 3.445000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 545 + CD2_Lyso_67 O_Lyso_69 1 0.000000e+00 1.051719e-06 ; 0.317559 -1.051719e-06 0.000000e+00 7.235187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 546 CD2_Lyso_67 CA_Lyso_70 1 6.919995e-03 8.003300e-05 ; 0.475547 1.495831e-01 7.498646e-02 4.216200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 548 CD2_Lyso_67 CB_Lyso_70 1 4.490469e-03 1.936984e-05 ; 0.403465 2.602540e-01 5.195161e-01 3.472672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 549 CD2_Lyso_67 CG_Lyso_70 1 1.685146e-03 6.702639e-06 ; 0.398047 1.059179e-01 2.574961e-02 3.354420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 550 CD2_Lyso_67 OD1_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 524 551 CD2_Lyso_67 OD2_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 524 552 - CD2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.674608e-06 ; 0.343246 -2.674608e-06 1.189835e-03 1.058200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 553 CD2_Lyso_67 N_Lyso_71 1 1.632621e-03 7.406498e-06 ; 0.406869 8.997002e-02 8.137790e-03 5.918250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 524 555 CD2_Lyso_67 CA_Lyso_71 1 1.097557e-02 1.434167e-04 ; 0.485321 2.099881e-01 8.193962e-02 6.103550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 556 CD2_Lyso_67 CB_Lyso_71 1 7.352081e-03 4.382027e-05 ; 0.425805 3.083795e-01 8.312920e-01 2.201075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 557 CD2_Lyso_67 CG1_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 524 558 CD2_Lyso_67 CG2_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 524 559 - CD2_Lyso_67 CG_Lyso_104 1 0.000000e+00 2.832667e-06 ; 0.344892 -2.832667e-06 6.222400e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 807 CD2_Lyso_67 CD1_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 808 - CD2_Lyso_67 CD2_Lyso_104 1 2.185119e-02 1.187939e-04 ; 0.419327 1.004838e+00 1.069359e-01 4.295000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 809 + CD2_Lyso_67 CD2_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 809 CD2_Lyso_67 CE1_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 810 CD2_Lyso_67 CE2_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 811 CD2_Lyso_67 CZ_Lyso_104 1 8.145519e-03 1.277072e-05 ; 0.340839 1.298859e+00 8.706494e-01 2.472505e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 812 CE1_Lyso_67 C_Lyso_67 1 9.766986e-04 3.325826e-06 ; 0.387873 7.170701e-02 8.932287e-01 2.247549e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 528 CE1_Lyso_67 O_Lyso_67 1 1.180982e-03 3.033934e-06 ; 0.370078 1.149266e-01 6.394706e-01 7.004575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 529 - CE1_Lyso_67 N_Lyso_68 1 0.000000e+00 1.391453e-06 ; 0.325054 -1.391453e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 530 + CE1_Lyso_67 N_Lyso_68 1 0.000000e+00 1.178691e-06 ; 0.320590 -1.178691e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 530 CE1_Lyso_67 CA_Lyso_68 1 3.304718e-03 3.214062e-05 ; 0.462012 8.494827e-02 6.061919e-01 1.182224e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 531 - CE1_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.201327e-05 ; 0.431800 -4.201327e-05 1.613423e-02 2.028550e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 532 + CE1_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.596764e-06 ; 0.351824 -3.596764e-06 0.000000e+00 1.882985e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 532 CE1_Lyso_67 CG_Lyso_68 1 2.119671e-03 8.615461e-06 ; 0.399486 1.303762e-01 1.032551e-01 8.401587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 533 CE1_Lyso_67 OD1_Lyso_68 1 8.996374e-04 1.359108e-06 ; 0.338738 1.488747e-01 1.465662e-01 8.353955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 534 CE1_Lyso_67 ND2_Lyso_68 1 1.936314e-03 7.243869e-06 ; 0.394003 1.293961e-01 1.189317e-01 9.861390e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 525 535 - CE1_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.914945e-04 ; 0.489982 -1.914945e-04 1.603217e-02 4.890627e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 548 + CE1_Lyso_67 C_Lyso_68 1 0.000000e+00 1.824775e-06 ; 0.332481 -1.824775e-06 0.000000e+00 5.151518e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 536 + CE1_Lyso_67 O_Lyso_68 1 0.000000e+00 1.439005e-06 ; 0.325966 -1.439005e-06 0.000000e+00 7.832567e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 537 + CE1_Lyso_67 N_Lyso_69 1 0.000000e+00 6.076629e-07 ; 0.303369 -6.076629e-07 0.000000e+00 7.895947e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 538 + CE1_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.624642e-06 ; 0.381899 -9.624642e-06 0.000000e+00 4.200856e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 539 + CE1_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.470020e-06 ; 0.369467 -6.470020e-06 0.000000e+00 2.870193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 540 + CE1_Lyso_67 CG_Lyso_69 1 0.000000e+00 8.005281e-06 ; 0.376081 -8.005281e-06 0.000000e+00 3.339429e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 541 + CE1_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.268528e-06 ; 0.338568 -2.268528e-06 0.000000e+00 1.653691e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 542 + CE1_Lyso_67 OE1_Lyso_69 1 0.000000e+00 1.435742e-06 ; 0.325904 -1.435742e-06 0.000000e+00 1.072516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 543 + CE1_Lyso_67 NE2_Lyso_69 1 0.000000e+00 4.833366e-06 ; 0.360596 -4.833366e-06 0.000000e+00 1.886181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 525 544 + CE1_Lyso_67 C_Lyso_69 1 0.000000e+00 2.923460e-06 ; 0.345800 -2.923460e-06 0.000000e+00 3.264947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 545 + CE1_Lyso_67 O_Lyso_69 1 0.000000e+00 1.225488e-06 ; 0.321632 -1.225488e-06 0.000000e+00 6.043795e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 546 + CE1_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.561131e-05 ; 0.397606 -1.561131e-05 0.000000e+00 5.197757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 548 CE1_Lyso_67 CB_Lyso_70 1 3.205538e-03 1.418140e-05 ; 0.405169 1.811435e-01 1.171672e-01 3.589180e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 549 CE1_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.851015e-06 ; 0.345077 -2.851015e-06 2.709977e-03 5.116797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 550 - CE1_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 551 - CE1_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 552 - CE1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.609726e-06 ; 0.342544 -2.609726e-06 1.400977e-03 2.249250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 553 + CE1_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 551 + CE1_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 552 CE1_Lyso_67 N_Lyso_71 1 1.471293e-03 6.148328e-06 ; 0.401337 8.802002e-02 7.838092e-03 2.202000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 555 CE1_Lyso_67 CA_Lyso_71 1 1.049450e-02 1.131918e-04 ; 0.470048 2.432477e-01 1.553975e-01 1.086735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 556 CE1_Lyso_67 CB_Lyso_71 1 3.323499e-03 9.613047e-06 ; 0.377466 2.872567e-01 8.502651e-01 3.380322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 557 @@ -35446,18 +39652,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_67 CZ_Lyso_104 1 3.226823e-03 2.782274e-06 ; 0.308511 9.356005e-01 9.712999e-01 1.421993e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 525 812 CE2_Lyso_67 C_Lyso_67 1 9.766986e-04 3.325826e-06 ; 0.387873 7.170701e-02 8.932287e-01 2.247549e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 528 CE2_Lyso_67 O_Lyso_67 1 1.180982e-03 3.033934e-06 ; 0.370078 1.149266e-01 6.394706e-01 7.004575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 529 - CE2_Lyso_67 N_Lyso_68 1 0.000000e+00 1.391453e-06 ; 0.325054 -1.391453e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 530 + CE2_Lyso_67 N_Lyso_68 1 0.000000e+00 1.178691e-06 ; 0.320590 -1.178691e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 530 CE2_Lyso_67 CA_Lyso_68 1 3.304718e-03 3.214062e-05 ; 0.462012 8.494827e-02 6.061919e-01 1.182224e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 531 - CE2_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.201327e-05 ; 0.431800 -4.201327e-05 1.613423e-02 2.028550e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 532 + CE2_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.596764e-06 ; 0.351824 -3.596764e-06 0.000000e+00 1.882985e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 532 CE2_Lyso_67 CG_Lyso_68 1 2.119671e-03 8.615461e-06 ; 0.399486 1.303762e-01 1.032551e-01 8.401587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 533 CE2_Lyso_67 OD1_Lyso_68 1 8.996374e-04 1.359108e-06 ; 0.338738 1.488747e-01 1.465662e-01 8.353955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 534 CE2_Lyso_67 ND2_Lyso_68 1 1.936314e-03 7.243869e-06 ; 0.394003 1.293961e-01 1.189317e-01 9.861390e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 526 535 - CE2_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.914945e-04 ; 0.489982 -1.914945e-04 1.603217e-02 4.890627e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 548 + CE2_Lyso_67 C_Lyso_68 1 0.000000e+00 1.824775e-06 ; 0.332481 -1.824775e-06 0.000000e+00 5.151518e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 536 + CE2_Lyso_67 O_Lyso_68 1 0.000000e+00 1.439005e-06 ; 0.325966 -1.439005e-06 0.000000e+00 7.832567e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 537 + CE2_Lyso_67 N_Lyso_69 1 0.000000e+00 6.076629e-07 ; 0.303369 -6.076629e-07 0.000000e+00 7.895947e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 538 + CE2_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.624642e-06 ; 0.381899 -9.624642e-06 0.000000e+00 4.200856e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 539 + CE2_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.470020e-06 ; 0.369467 -6.470020e-06 0.000000e+00 2.870193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 540 + CE2_Lyso_67 CG_Lyso_69 1 0.000000e+00 8.005281e-06 ; 0.376081 -8.005281e-06 0.000000e+00 3.339429e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 541 + CE2_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.268528e-06 ; 0.338568 -2.268528e-06 0.000000e+00 1.653691e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 542 + CE2_Lyso_67 OE1_Lyso_69 1 0.000000e+00 1.435742e-06 ; 0.325904 -1.435742e-06 0.000000e+00 1.072516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 543 + CE2_Lyso_67 NE2_Lyso_69 1 0.000000e+00 4.833366e-06 ; 0.360596 -4.833366e-06 0.000000e+00 1.886181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 526 544 + CE2_Lyso_67 C_Lyso_69 1 0.000000e+00 2.923460e-06 ; 0.345800 -2.923460e-06 0.000000e+00 3.264947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 545 + CE2_Lyso_67 O_Lyso_69 1 0.000000e+00 1.225488e-06 ; 0.321632 -1.225488e-06 0.000000e+00 6.043795e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 546 + CE2_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.561131e-05 ; 0.397606 -1.561131e-05 0.000000e+00 5.197757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 548 CE2_Lyso_67 CB_Lyso_70 1 3.205538e-03 1.418140e-05 ; 0.405169 1.811435e-01 1.171672e-01 3.589180e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 549 CE2_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.851015e-06 ; 0.345077 -2.851015e-06 2.709977e-03 5.116797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 550 - CE2_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 551 - CE2_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 552 - CE2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.609726e-06 ; 0.342544 -2.609726e-06 1.400977e-03 2.249250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 553 + CE2_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 551 + CE2_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 552 CE2_Lyso_67 N_Lyso_71 1 1.471293e-03 6.148328e-06 ; 0.401337 8.802002e-02 7.838092e-03 2.202000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 555 CE2_Lyso_67 CA_Lyso_71 1 1.049450e-02 1.131918e-04 ; 0.470048 2.432477e-01 1.553975e-01 1.086735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 556 CE2_Lyso_67 CB_Lyso_71 1 3.323499e-03 9.613047e-06 ; 0.377466 2.872567e-01 8.502651e-01 3.380322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 557 @@ -35469,21 +39685,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_67 CD1_Lyso_104 1 1.476104e-02 4.076722e-05 ; 0.374569 1.336173e+00 4.772882e-01 4.213225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 808 CE2_Lyso_67 CD2_Lyso_104 1 1.476104e-02 4.076722e-05 ; 0.374569 1.336173e+00 4.772882e-01 4.213225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 809 CE2_Lyso_67 CE1_Lyso_104 1 4.065085e-03 3.841653e-06 ; 0.313262 1.075378e+00 7.910135e-01 6.161162e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 810 - CE2_Lyso_67 CE2_Lyso_104 1 4.250182e-03 4.229843e-06 ; 0.315975 1.067655e+00 8.307436e-01 6.700222e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 811 + CE2_Lyso_67 CE2_Lyso_104 1 4.065085e-03 3.841653e-06 ; 0.313262 1.075378e+00 7.910135e-01 6.161162e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 811 CE2_Lyso_67 CZ_Lyso_104 1 3.226823e-03 2.782274e-06 ; 0.308511 9.356005e-01 9.712999e-01 1.421993e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 812 CZ_Lyso_67 C_Lyso_67 1 3.092660e-03 1.916762e-05 ; 0.428587 1.247488e-01 2.800423e-01 2.539227e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 528 CZ_Lyso_67 O_Lyso_67 1 1.426835e-03 4.945363e-06 ; 0.389019 1.029175e-01 1.100781e-01 1.519226e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 529 - CZ_Lyso_67 N_Lyso_68 1 0.000000e+00 1.081025e-06 ; 0.318288 -1.081025e-06 2.460900e-04 1.698050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 530 + CZ_Lyso_67 N_Lyso_68 1 0.000000e+00 6.736309e-07 ; 0.305986 -6.736309e-07 2.460900e-04 1.698050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 530 CZ_Lyso_67 CA_Lyso_68 1 0.000000e+00 5.131558e-05 ; 0.439057 -5.131558e-05 1.610310e-02 4.262608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 531 - CZ_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.381221e-06 ; 0.350017 -3.381221e-06 5.560125e-04 3.988997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 533 + CZ_Lyso_67 CB_Lyso_68 1 0.000000e+00 2.387629e-06 ; 0.340014 -2.387629e-06 0.000000e+00 8.161295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 532 + CZ_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.003014e-06 ; 0.346574 -3.003014e-06 5.560125e-04 3.988997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 533 CZ_Lyso_67 OD1_Lyso_68 1 0.000000e+00 9.526642e-07 ; 0.314952 -9.526642e-07 1.833740e-03 4.958102e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 534 - CZ_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.741392e-06 ; 0.352982 -3.741392e-06 3.051825e-04 5.445850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 535 - CZ_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.641885e-05 ; 0.399281 -1.641885e-05 8.003725e-04 4.327920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 548 + CZ_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.125209e-06 ; 0.347728 -3.125209e-06 3.051825e-04 5.445850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 535 + CZ_Lyso_67 C_Lyso_68 1 0.000000e+00 1.318666e-06 ; 0.323602 -1.318666e-06 0.000000e+00 1.994049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 536 + CZ_Lyso_67 O_Lyso_68 1 0.000000e+00 1.145933e-06 ; 0.319838 -1.145933e-06 0.000000e+00 5.228128e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 537 + CZ_Lyso_67 N_Lyso_69 1 0.000000e+00 1.646904e-06 ; 0.329652 -1.646904e-06 0.000000e+00 2.630550e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 538 + CZ_Lyso_67 CA_Lyso_69 1 0.000000e+00 8.177933e-06 ; 0.376750 -8.177933e-06 0.000000e+00 2.725490e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 539 + CZ_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.378095e-06 ; 0.369027 -6.378095e-06 0.000000e+00 2.113184e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 540 + CZ_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.786700e-06 ; 0.366046 -5.786700e-06 0.000000e+00 2.619744e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 541 + CZ_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.852204e-06 ; 0.345089 -2.852204e-06 0.000000e+00 1.422289e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 542 + CZ_Lyso_67 OE1_Lyso_69 1 0.000000e+00 3.609337e-06 ; 0.351927 -3.609337e-06 0.000000e+00 1.064031e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 543 + CZ_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.867292e-06 ; 0.353957 -3.867292e-06 0.000000e+00 1.782451e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 544 + CZ_Lyso_67 C_Lyso_69 1 0.000000e+00 2.779823e-06 ; 0.344351 -2.779823e-06 0.000000e+00 2.274147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 545 + CZ_Lyso_67 O_Lyso_69 1 0.000000e+00 9.724556e-07 ; 0.315493 -9.724556e-07 0.000000e+00 4.556280e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 546 + CZ_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.524595e-05 ; 0.396822 -1.524595e-05 8.003725e-04 4.327920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 548 + CZ_Lyso_67 CG_Lyso_70 1 0.000000e+00 3.112927e-06 ; 0.347614 -3.112927e-06 0.000000e+00 5.260725e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 550 + CZ_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.844771e-07 ; 0.309895 -7.844771e-07 0.000000e+00 4.436957e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 527 551 + CZ_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.844771e-07 ; 0.309895 -7.844771e-07 0.000000e+00 4.436957e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 527 552 CZ_Lyso_67 CA_Lyso_71 1 1.047165e-02 1.068867e-04 ; 0.465748 2.564757e-01 2.004426e-01 1.083873e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 556 CZ_Lyso_67 CB_Lyso_71 1 3.704054e-03 1.177644e-05 ; 0.383462 2.912598e-01 8.226765e-01 3.028162e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 557 CZ_Lyso_67 CG1_Lyso_71 1 1.056328e-03 9.685608e-07 ; 0.311689 2.880118e-01 9.541938e-01 3.738780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 527 558 CZ_Lyso_67 CG2_Lyso_71 1 1.056328e-03 9.685608e-07 ; 0.311689 2.880118e-01 9.541938e-01 3.738780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 527 559 - CZ_Lyso_67 CB_Lyso_100 1 0.000000e+00 1.617417e-05 ; 0.398782 -1.617417e-05 2.266400e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 527 775 CZ_Lyso_67 CG2_Lyso_100 1 2.243995e-02 1.571277e-04 ; 0.437393 8.011820e-01 4.263926e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 527 777 CZ_Lyso_67 CB_Lyso_104 1 1.344787e-02 1.284542e-04 ; 0.460627 3.519644e-01 5.610702e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 527 806 CZ_Lyso_67 CG_Lyso_104 1 1.687959e-02 8.030906e-05 ; 0.410110 8.869502e-01 6.280260e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 527 807 @@ -35500,8 +39730,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_67 CA_Lyso_69 1 0.000000e+00 3.066206e-06 ; 0.347176 -3.066206e-06 1.000000e+00 7.370585e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 528 539 C_Lyso_67 CB_Lyso_69 1 0.000000e+00 1.181651e-05 ; 0.388485 -1.181651e-05 6.892931e-01 1.838453e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 540 C_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.499479e-05 ; 0.441598 -5.499479e-05 2.183505e-02 1.718098e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 541 - C_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.360025e-06 ; 0.349834 -3.360025e-06 7.212500e-06 9.743495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 528 544 + C_Lyso_67 CD_Lyso_69 1 0.000000e+00 7.009216e-07 ; 0.307001 -7.009216e-07 0.000000e+00 5.556207e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 528 542 + C_Lyso_67 OE1_Lyso_69 1 0.000000e+00 8.769986e-07 ; 0.312788 -8.769986e-07 0.000000e+00 2.141020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 528 543 + C_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.257045e-06 ; 0.322314 -1.257045e-06 7.212500e-06 9.743495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 528 544 C_Lyso_67 C_Lyso_69 1 3.167160e-03 1.312130e-05 ; 0.400760 1.911187e-01 9.991086e-01 2.526033e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 528 545 + C_Lyso_67 O_Lyso_69 1 0.000000e+00 4.687506e-07 ; 0.296878 -4.687506e-07 0.000000e+00 2.121295e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 528 546 C_Lyso_67 N_Lyso_70 1 1.631755e-03 2.158580e-06 ; 0.331323 3.083770e-01 9.999995e-01 2.647902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 528 547 C_Lyso_67 CA_Lyso_70 1 4.207448e-03 1.572602e-05 ; 0.393943 2.814225e-01 9.999937e-01 4.447922e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 528 548 C_Lyso_67 CB_Lyso_70 1 3.777648e-03 1.194711e-05 ; 0.383125 2.986209e-01 9.996440e-01 3.193587e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 549 @@ -35521,14 +39754,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999624e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 532 O_Lyso_67 CG_Lyso_68 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.561393e-02 3.840785e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 533 O_Lyso_67 OD1_Lyso_68 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.170040e-01 5.016674e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 534 - O_Lyso_67 ND2_Lyso_68 1 0.000000e+00 2.426739e-06 ; 0.340475 -2.426739e-06 1.035430e-03 2.013869e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 535 + O_Lyso_67 ND2_Lyso_68 1 0.000000e+00 2.384992e-06 ; 0.339983 -2.384992e-06 1.035430e-03 2.013869e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 535 O_Lyso_67 C_Lyso_68 1 0.000000e+00 4.130817e-07 ; 0.293767 -4.130817e-07 1.000000e+00 9.816904e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 536 O_Lyso_67 O_Lyso_68 1 0.000000e+00 3.407242e-06 ; 0.350241 -3.407242e-06 1.000000e+00 8.860418e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 537 O_Lyso_67 N_Lyso_69 1 0.000000e+00 1.150285e-06 ; 0.319939 -1.150285e-06 9.999734e-01 6.091486e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 529 538 O_Lyso_67 CA_Lyso_69 1 0.000000e+00 2.485971e-06 ; 0.341160 -2.485971e-06 9.998865e-01 4.642561e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 529 539 O_Lyso_67 CB_Lyso_69 1 0.000000e+00 3.432277e-05 ; 0.424586 -3.432277e-05 2.034484e-02 1.962353e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 540 - O_Lyso_67 CG_Lyso_69 1 0.000000e+00 4.136029e-06 ; 0.355944 -4.136029e-06 7.250350e-04 1.942118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 541 - O_Lyso_67 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 543 + O_Lyso_67 CG_Lyso_69 1 0.000000e+00 3.924437e-06 ; 0.354390 -3.924437e-06 7.250350e-04 1.942118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 541 + O_Lyso_67 CD_Lyso_69 1 0.000000e+00 4.801667e-07 ; 0.297474 -4.801667e-07 0.000000e+00 2.556441e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 542 + O_Lyso_67 OE1_Lyso_69 1 0.000000e+00 5.285670e-06 ; 0.363294 -5.285670e-06 0.000000e+00 5.133613e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 543 + O_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.569397e-06 ; 0.328330 -1.569397e-06 0.000000e+00 2.413356e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 544 O_Lyso_67 C_Lyso_69 1 1.471459e-03 2.525183e-06 ; 0.346012 2.143599e-01 9.958087e-01 1.609817e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 545 O_Lyso_67 O_Lyso_69 1 2.967411e-03 1.826441e-05 ; 0.428093 1.205285e-01 6.523443e-01 6.415397e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 546 O_Lyso_67 N_Lyso_70 1 3.856305e-04 1.322484e-07 ; 0.264568 2.811203e-01 1.000000e+00 4.473892e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 529 547 @@ -35544,9 +39779,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_67 CB_Lyso_71 1 1.461340e-03 1.570233e-06 ; 0.320038 3.399995e-01 9.999906e-01 5.133550e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 529 557 O_Lyso_67 CG1_Lyso_71 1 1.087519e-03 8.805200e-07 ; 0.305293 3.357949e-01 9.222707e-01 6.754025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 529 558 O_Lyso_67 CG2_Lyso_71 1 1.087519e-03 8.805200e-07 ; 0.305293 3.357949e-01 9.222707e-01 6.754025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 529 559 - O_Lyso_67 C_Lyso_71 1 0.000000e+00 8.444591e-07 ; 0.311804 -8.444591e-07 1.254422e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 560 O_Lyso_67 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 561 - O_Lyso_67 N_Lyso_72 1 0.000000e+00 7.350771e-07 ; 0.308220 -7.350771e-07 3.129000e-05 1.206000e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 529 562 O_Lyso_67 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 529 566 O_Lyso_67 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 529 567 O_Lyso_67 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 569 @@ -35672,6 +39905,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_68 CB_Lyso_69 1 0.000000e+00 5.326063e-06 ; 0.363525 -5.326063e-06 4.849793e-01 1.950276e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 540 N_Lyso_68 CG_Lyso_69 1 0.000000e+00 3.604138e-05 ; 0.426318 -3.604138e-05 1.170313e-02 1.164470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 541 N_Lyso_68 C_Lyso_69 1 2.360362e-03 1.191809e-05 ; 0.414195 1.168666e-01 3.503254e-01 3.696756e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 530 545 + N_Lyso_68 O_Lyso_69 1 0.000000e+00 2.267395e-07 ; 0.279443 -2.267395e-07 0.000000e+00 1.733998e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 530 546 N_Lyso_68 N_Lyso_70 1 3.789869e-03 1.192268e-05 ; 0.382788 3.011718e-01 8.001015e-01 2.433665e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 530 547 N_Lyso_68 CA_Lyso_70 1 1.328595e-02 1.370653e-04 ; 0.466576 3.219567e-01 7.307729e-01 1.490045e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 530 548 N_Lyso_68 CB_Lyso_70 1 3.608892e-03 2.916630e-05 ; 0.447972 1.116366e-01 1.234733e-02 9.971225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 549 @@ -35690,7 +39924,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_68 N_Lyso_70 1 0.000000e+00 3.381048e-06 ; 0.350016 -3.381048e-06 1.000000e+00 4.268363e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 531 547 CA_Lyso_68 CA_Lyso_70 1 0.000000e+00 2.056003e-05 ; 0.406835 -2.056003e-05 9.999656e-01 3.946904e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 548 CA_Lyso_68 CB_Lyso_70 1 9.449589e-03 2.000454e-04 ; 0.525960 1.115931e-01 7.437151e-01 8.686132e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 531 549 + CA_Lyso_68 CG_Lyso_70 1 0.000000e+00 7.731228e-06 ; 0.374991 -7.731228e-06 0.000000e+00 3.755123e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 531 550 + CA_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.170178e-06 ; 0.337319 -2.170178e-06 0.000000e+00 2.424985e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 531 551 + CA_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.170178e-06 ; 0.337319 -2.170178e-06 0.000000e+00 2.424985e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 531 552 CA_Lyso_68 C_Lyso_70 1 9.782633e-03 1.185024e-04 ; 0.479231 2.018945e-01 8.507187e-01 1.748072e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 531 553 + CA_Lyso_68 O_Lyso_70 1 0.000000e+00 2.453098e-06 ; 0.340782 -2.453098e-06 0.000000e+00 2.870772e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 531 554 CA_Lyso_68 N_Lyso_71 1 5.114457e-03 1.923391e-05 ; 0.394347 3.399942e-01 9.998878e-01 1.333637e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 531 555 CA_Lyso_68 CA_Lyso_71 1 7.751974e-03 5.657593e-05 ; 0.440423 2.655418e-01 9.999846e-01 6.037647e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 556 CA_Lyso_68 CB_Lyso_71 1 2.874568e-03 8.409415e-06 ; 0.378180 2.456515e-01 1.000000e+00 8.853142e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 557 @@ -35710,12 +39948,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_68 OE1_Lyso_69 1 9.691127e-04 1.460974e-06 ; 0.338619 1.607112e-01 3.369284e-02 1.529250e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 543 CB_Lyso_68 NE2_Lyso_69 1 8.368898e-04 1.888779e-06 ; 0.362175 9.270337e-02 3.318066e-02 5.573982e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 532 544 CB_Lyso_68 C_Lyso_69 1 0.000000e+00 1.244537e-04 ; 0.472698 -1.244537e-04 8.958385e-03 5.682081e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 545 - CB_Lyso_68 N_Lyso_71 1 0.000000e+00 4.418541e-06 ; 0.357910 -4.418541e-06 4.748550e-04 1.780055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 555 + CB_Lyso_68 O_Lyso_69 1 0.000000e+00 1.936409e-06 ; 0.334131 -1.936409e-06 0.000000e+00 2.259561e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 546 + CB_Lyso_68 N_Lyso_70 1 0.000000e+00 3.166589e-06 ; 0.348110 -3.166589e-06 0.000000e+00 1.009908e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 547 + CB_Lyso_68 CA_Lyso_70 1 0.000000e+00 2.631904e-05 ; 0.415294 -2.631904e-05 0.000000e+00 1.301400e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 548 + CB_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.218486e-05 ; 0.389480 -1.218486e-05 0.000000e+00 5.702833e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 532 549 + CB_Lyso_68 CG_Lyso_70 1 0.000000e+00 4.987816e-06 ; 0.361542 -4.987816e-06 0.000000e+00 3.564034e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 550 + CB_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.803141e-06 ; 0.344591 -2.803141e-06 0.000000e+00 2.487257e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 551 + CB_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.803141e-06 ; 0.344591 -2.803141e-06 0.000000e+00 2.487257e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 552 + CB_Lyso_68 C_Lyso_70 1 0.000000e+00 3.389593e-06 ; 0.350089 -3.389593e-06 0.000000e+00 2.094111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 553 + CB_Lyso_68 O_Lyso_70 1 0.000000e+00 2.937290e-06 ; 0.345936 -2.937290e-06 0.000000e+00 3.281701e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 554 + CB_Lyso_68 N_Lyso_71 1 0.000000e+00 3.794855e-06 ; 0.353400 -3.794855e-06 4.748550e-04 1.780055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 555 CB_Lyso_68 CA_Lyso_71 1 1.409709e-02 2.920475e-04 ; 0.524068 1.701162e-01 2.486100e-01 9.415907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 556 CB_Lyso_68 CB_Lyso_71 1 9.687050e-03 1.030145e-04 ; 0.468941 2.277323e-01 8.429768e-01 1.053569e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 557 CB_Lyso_68 CG1_Lyso_71 1 4.378420e-03 2.919843e-05 ; 0.433851 1.641403e-01 1.661887e-01 7.061312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 532 558 CB_Lyso_68 CG2_Lyso_71 1 4.378420e-03 2.919843e-05 ; 0.433851 1.641403e-01 1.661887e-01 7.061312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 532 559 - CB_Lyso_68 CA_Lyso_72 1 0.000000e+00 4.563286e-05 ; 0.434784 -4.563286e-05 8.402250e-05 7.391850e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 563 CB_Lyso_68 CG_Lyso_72 1 6.415612e-03 5.731227e-05 ; 0.455514 1.795431e-01 6.132889e-02 1.937442e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 565 CB_Lyso_68 OD1_Lyso_72 1 2.006871e-03 9.338346e-06 ; 0.408594 1.078224e-01 1.187212e-02 1.490937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 566 CB_Lyso_68 OD2_Lyso_72 1 2.006871e-03 9.338346e-06 ; 0.408594 1.078224e-01 1.187212e-02 1.490937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 567 @@ -35727,10 +39973,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_68 CD_Lyso_69 1 1.365051e-03 6.371141e-06 ; 0.408800 7.311740e-02 8.301532e-03 2.032910e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 542 CG_Lyso_68 OE1_Lyso_69 1 4.147829e-04 5.676625e-07 ; 0.333205 7.576901e-02 6.191972e-03 7.737875e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 543 CG_Lyso_68 NE2_Lyso_69 1 0.000000e+00 7.216944e-06 ; 0.372846 -7.216944e-06 9.197192e-03 2.524072e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 533 544 + CG_Lyso_68 C_Lyso_69 1 0.000000e+00 2.090829e-06 ; 0.336274 -2.090829e-06 0.000000e+00 1.429660e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 545 + CG_Lyso_68 O_Lyso_69 1 0.000000e+00 8.030604e-07 ; 0.310501 -8.030604e-07 0.000000e+00 1.055040e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 546 + CG_Lyso_68 N_Lyso_70 1 0.000000e+00 8.597117e-07 ; 0.312269 -8.597117e-07 0.000000e+00 2.085292e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 533 547 + CG_Lyso_68 CA_Lyso_70 1 0.000000e+00 8.021415e-06 ; 0.376144 -8.021415e-06 0.000000e+00 3.777386e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 533 548 + CG_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.802705e-06 ; 0.353461 -3.802705e-06 0.000000e+00 2.045355e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 533 549 + CG_Lyso_68 CG_Lyso_70 1 0.000000e+00 1.104854e-06 ; 0.318866 -1.104854e-06 0.000000e+00 1.160745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 550 + CG_Lyso_68 OD1_Lyso_70 1 0.000000e+00 3.875182e-07 ; 0.292207 -3.875182e-07 0.000000e+00 1.064670e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 551 + CG_Lyso_68 OD2_Lyso_70 1 0.000000e+00 3.875182e-07 ; 0.292207 -3.875182e-07 0.000000e+00 1.064670e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 552 + CG_Lyso_68 C_Lyso_70 1 0.000000e+00 2.985332e-06 ; 0.346404 -2.985332e-06 0.000000e+00 3.815305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 553 + CG_Lyso_68 O_Lyso_70 1 0.000000e+00 4.496600e-07 ; 0.295851 -4.496600e-07 0.000000e+00 1.070095e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 554 CG_Lyso_68 CB_Lyso_71 1 7.288633e-03 5.628894e-05 ; 0.444593 2.359441e-01 3.798477e-01 4.053507e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 533 557 CG_Lyso_68 CG1_Lyso_71 1 3.249634e-03 1.443500e-05 ; 0.405444 1.828909e-01 1.812000e-01 5.367157e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 533 558 CG_Lyso_68 CG2_Lyso_71 1 3.249634e-03 1.443500e-05 ; 0.405444 1.828909e-01 1.812000e-01 5.367157e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 533 559 - CG_Lyso_68 CB_Lyso_72 1 0.000000e+00 6.343299e-06 ; 0.368858 -6.343299e-06 1.427055e-03 5.068075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 533 564 CG_Lyso_68 CG_Lyso_72 1 2.761031e-03 1.327822e-05 ; 0.410845 1.435300e-01 2.280898e-02 8.814075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 565 CG_Lyso_68 OD1_Lyso_72 1 6.473083e-04 1.100526e-06 ; 0.345474 9.518358e-02 8.996550e-03 9.381500e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 566 CG_Lyso_68 OD2_Lyso_72 1 6.473083e-04 1.100526e-06 ; 0.345474 9.518358e-02 8.996550e-03 9.381500e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 567 @@ -35744,16 +39999,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.281188e-06 ; 0.338725 -2.281188e-06 6.782920e-03 3.867145e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 542 OD1_Lyso_68 OE1_Lyso_69 1 0.000000e+00 1.551624e-06 ; 0.328019 -1.551624e-06 1.408986e-02 6.434392e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 543 OD1_Lyso_68 NE2_Lyso_69 1 0.000000e+00 8.265583e-08 ; 0.256905 -8.265583e-08 6.447822e-03 3.492642e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 534 544 - OD1_Lyso_68 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 546 - OD1_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 534 551 - OD1_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 534 552 - OD1_Lyso_68 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 554 + OD1_Lyso_68 C_Lyso_69 1 0.000000e+00 6.736185e-07 ; 0.305986 -6.736185e-07 0.000000e+00 8.468731e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 545 + OD1_Lyso_68 O_Lyso_69 1 0.000000e+00 1.190046e-05 ; 0.388714 -1.190046e-05 0.000000e+00 1.931248e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 546 + OD1_Lyso_68 N_Lyso_70 1 0.000000e+00 5.488102e-07 ; 0.300805 -5.488102e-07 0.000000e+00 2.069779e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 534 547 + OD1_Lyso_68 CA_Lyso_70 1 0.000000e+00 3.492506e-06 ; 0.350963 -3.492506e-06 0.000000e+00 3.462498e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 548 + OD1_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.540951e-06 ; 0.351366 -3.540951e-06 0.000000e+00 1.791869e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 534 549 + OD1_Lyso_68 CG_Lyso_70 1 0.000000e+00 5.056465e-07 ; 0.298759 -5.056465e-07 0.000000e+00 1.338814e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 550 + OD1_Lyso_68 OD1_Lyso_70 1 0.000000e+00 7.219163e-06 ; 0.372856 -7.219163e-06 0.000000e+00 3.944216e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 551 + OD1_Lyso_68 OD2_Lyso_70 1 0.000000e+00 7.219163e-06 ; 0.372856 -7.219163e-06 0.000000e+00 3.944216e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 552 + OD1_Lyso_68 C_Lyso_70 1 0.000000e+00 9.730552e-07 ; 0.315509 -9.730552e-07 0.000000e+00 4.577947e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 553 + OD1_Lyso_68 O_Lyso_70 1 0.000000e+00 7.262358e-06 ; 0.373041 -7.262358e-06 0.000000e+00 2.605246e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 554 OD1_Lyso_68 CA_Lyso_71 1 2.269286e-03 1.786925e-05 ; 0.446036 7.204641e-02 7.811797e-03 1.952815e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 556 OD1_Lyso_68 CB_Lyso_71 1 2.783882e-03 7.693169e-06 ; 0.374607 2.518468e-01 3.883133e-01 3.051447e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 557 OD1_Lyso_68 CG1_Lyso_71 1 9.689079e-04 1.130444e-06 ; 0.324460 2.076136e-01 2.235209e-01 4.114312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 534 558 OD1_Lyso_68 CG2_Lyso_71 1 9.689079e-04 1.130444e-06 ; 0.324460 2.076136e-01 2.235209e-01 4.114312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 534 559 OD1_Lyso_68 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 561 - OD1_Lyso_68 CB_Lyso_72 1 0.000000e+00 2.057642e-06 ; 0.335826 -2.057642e-06 1.257317e-03 3.698925e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 534 564 OD1_Lyso_68 CG_Lyso_72 1 1.064471e-03 3.268574e-06 ; 0.381245 8.666604e-02 7.636515e-03 7.788800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 565 OD1_Lyso_68 OD1_Lyso_72 1 9.230496e-04 1.725866e-06 ; 0.350992 1.234193e-01 4.233399e-02 3.938017e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 566 OD1_Lyso_68 OD2_Lyso_72 1 9.230496e-04 1.725866e-06 ; 0.350992 1.234193e-01 4.233399e-02 3.938017e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 567 @@ -35880,12 +40140,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.434015e-06 ; 0.340560 -2.434015e-06 7.843442e-03 5.071318e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 542 ND2_Lyso_68 OE1_Lyso_69 1 9.495938e-05 3.109190e-08 ; 0.262534 7.250510e-02 8.333325e-03 2.064882e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 543 ND2_Lyso_68 NE2_Lyso_69 1 0.000000e+00 1.980144e-06 ; 0.334753 -1.980144e-06 1.048525e-02 4.165195e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 535 544 + ND2_Lyso_68 C_Lyso_69 1 0.000000e+00 2.452056e-06 ; 0.340770 -2.452056e-06 0.000000e+00 1.067845e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 545 + ND2_Lyso_68 O_Lyso_69 1 0.000000e+00 2.537462e-06 ; 0.341743 -2.537462e-06 0.000000e+00 9.309887e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 546 + ND2_Lyso_68 N_Lyso_70 1 0.000000e+00 1.251085e-06 ; 0.322186 -1.251085e-06 0.000000e+00 2.880492e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 535 547 + ND2_Lyso_68 CA_Lyso_70 1 0.000000e+00 1.128376e-05 ; 0.386994 -1.128376e-05 0.000000e+00 6.061518e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 548 + ND2_Lyso_68 CB_Lyso_70 1 0.000000e+00 8.643872e-06 ; 0.378494 -8.643872e-06 0.000000e+00 3.149593e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 535 549 + ND2_Lyso_68 CG_Lyso_70 1 0.000000e+00 2.629704e-06 ; 0.342762 -2.629704e-06 0.000000e+00 2.710339e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 550 + ND2_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.112339e-06 ; 0.336561 -2.112339e-06 0.000000e+00 1.938887e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 551 + ND2_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.112339e-06 ; 0.336561 -2.112339e-06 0.000000e+00 1.938887e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 552 + ND2_Lyso_68 C_Lyso_70 1 0.000000e+00 1.442838e-06 ; 0.326038 -1.442838e-06 0.000000e+00 8.818695e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 553 + ND2_Lyso_68 O_Lyso_70 1 0.000000e+00 2.453666e-06 ; 0.340788 -2.453666e-06 0.000000e+00 1.517550e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 554 ND2_Lyso_68 CA_Lyso_71 1 0.000000e+00 1.436801e-05 ; 0.394866 -1.436801e-05 2.814992e-03 5.463302e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 556 ND2_Lyso_68 CB_Lyso_71 1 2.594323e-03 1.721889e-05 ; 0.433508 9.771985e-02 4.422398e-02 6.745525e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 557 ND2_Lyso_68 CG1_Lyso_71 1 0.000000e+00 5.559988e-06 ; 0.364829 -5.559988e-06 1.904032e-02 5.856197e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 535 558 ND2_Lyso_68 CG2_Lyso_71 1 0.000000e+00 5.559988e-06 ; 0.364829 -5.559988e-06 1.904032e-02 5.856197e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 535 559 - ND2_Lyso_68 C_Lyso_71 1 0.000000e+00 3.603804e-06 ; 0.351882 -3.603804e-06 1.141925e-04 3.375175e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 560 - ND2_Lyso_68 N_Lyso_72 1 0.000000e+00 1.513726e-06 ; 0.327344 -1.513726e-06 1.402150e-03 2.111825e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 535 562 ND2_Lyso_68 CB_Lyso_72 1 2.892166e-03 2.004189e-05 ; 0.436636 1.043393e-01 1.245932e-02 1.673147e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 535 564 ND2_Lyso_68 CG_Lyso_72 1 5.902555e-04 7.264753e-07 ; 0.327363 1.198945e-01 2.982915e-02 2.969517e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 565 ND2_Lyso_68 OD1_Lyso_72 1 2.157778e-04 1.194196e-07 ; 0.286535 9.747156e-02 1.805374e-02 2.766942e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 566 @@ -35898,7 +40166,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_68 N_Lyso_70 1 0.000000e+00 9.031507e-07 ; 0.313555 -9.031507e-07 1.000000e+00 9.341104e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 536 547 C_Lyso_68 CA_Lyso_70 1 0.000000e+00 4.127893e-06 ; 0.355886 -4.127893e-06 1.000000e+00 7.149401e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 548 C_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.347219e-05 ; 0.392753 -1.347219e-05 2.585755e-01 9.355363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 536 549 + C_Lyso_68 CG_Lyso_70 1 0.000000e+00 1.575550e-06 ; 0.328437 -1.575550e-06 0.000000e+00 4.320318e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 536 550 + C_Lyso_68 OD1_Lyso_70 1 0.000000e+00 4.002401e-07 ; 0.292995 -4.002401e-07 0.000000e+00 2.679158e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 536 551 + C_Lyso_68 OD2_Lyso_70 1 0.000000e+00 4.002401e-07 ; 0.292995 -4.002401e-07 0.000000e+00 2.679158e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 536 552 C_Lyso_68 C_Lyso_70 1 3.587697e-03 1.719662e-05 ; 0.410618 1.871236e-01 9.446788e-01 2.579274e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 536 553 + C_Lyso_68 O_Lyso_70 1 0.000000e+00 4.929856e-07 ; 0.298128 -4.929856e-07 0.000000e+00 2.634400e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 536 554 C_Lyso_68 N_Lyso_71 1 2.032723e-03 3.305707e-06 ; 0.342924 3.124872e-01 9.989101e-01 2.443880e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 536 555 C_Lyso_68 CA_Lyso_71 1 5.051046e-03 2.146546e-05 ; 0.402463 2.971408e-01 9.999906e-01 3.286990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 556 C_Lyso_68 CB_Lyso_71 1 3.470061e-03 1.088690e-05 ; 0.382614 2.765095e-01 9.999922e-01 4.888935e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 557 @@ -35921,9 +40193,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_68 O_Lyso_69 1 0.000000e+00 4.552168e-06 ; 0.358799 -4.552168e-06 9.999978e-01 8.536695e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 537 546 O_Lyso_68 N_Lyso_70 1 0.000000e+00 2.056992e-06 ; 0.335817 -2.056992e-06 9.929955e-01 5.559131e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 537 547 O_Lyso_68 CA_Lyso_70 1 0.000000e+00 5.165278e-06 ; 0.362597 -5.165278e-06 9.711134e-01 4.020527e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 537 548 - O_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.227315e-06 ; 0.348661 -3.227315e-06 2.111750e-05 9.539011e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 537 549 - O_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 537 551 - O_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 537 552 + O_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.926292e-06 ; 0.333985 -1.926292e-06 2.111750e-05 9.539011e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 537 549 + O_Lyso_68 CG_Lyso_70 1 0.000000e+00 9.204007e-07 ; 0.314049 -9.204007e-07 0.000000e+00 9.264697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 550 + O_Lyso_68 OD1_Lyso_70 1 0.000000e+00 7.277409e-06 ; 0.373105 -7.277409e-06 0.000000e+00 1.946150e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 551 + O_Lyso_68 OD2_Lyso_70 1 0.000000e+00 7.277409e-06 ; 0.373105 -7.277409e-06 0.000000e+00 1.946150e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 552 O_Lyso_68 C_Lyso_70 1 2.020482e-03 5.039668e-06 ; 0.368263 2.025107e-01 7.073166e-01 1.436275e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 553 O_Lyso_68 O_Lyso_70 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.539578e-01 6.073015e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 537 554 O_Lyso_68 N_Lyso_71 1 8.106576e-04 5.378699e-07 ; 0.295329 3.054483e-01 9.733438e-01 2.726737e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 537 555 @@ -35939,7 +40212,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_68 CG_Lyso_72 1 5.296514e-04 2.366350e-07 ; 0.276491 2.963748e-01 4.319419e-01 9.812000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 565 O_Lyso_68 OD1_Lyso_72 1 7.425338e-04 4.690698e-07 ; 0.292923 2.938563e-01 4.115082e-01 7.250875e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 566 O_Lyso_68 OD2_Lyso_72 1 7.425338e-04 4.690698e-07 ; 0.292923 2.938563e-01 4.115082e-01 7.250875e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 567 - O_Lyso_68 C_Lyso_72 1 0.000000e+00 1.011738e-06 ; 0.316535 -1.011738e-06 3.339450e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 568 O_Lyso_68 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 569 O_Lyso_68 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 574 O_Lyso_68 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 579 @@ -36059,8 +40331,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_69 NE2_Lyso_69 1 0.000000e+00 7.066019e-07 ; 0.307207 -7.066019e-07 2.785664e-01 1.373723e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 538 544 N_Lyso_69 CA_Lyso_70 1 0.000000e+00 4.057411e-06 ; 0.355375 -4.057411e-06 9.999770e-01 9.999467e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 548 N_Lyso_69 CB_Lyso_70 1 0.000000e+00 6.253982e-06 ; 0.368423 -6.253982e-06 4.582356e-01 1.648557e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 538 549 - N_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.679705e-06 ; 0.330194 -1.679705e-06 3.858000e-05 3.367227e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 550 + N_Lyso_69 CG_Lyso_70 1 0.000000e+00 8.451736e-07 ; 0.311826 -8.451736e-07 3.858000e-05 3.367227e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 550 + N_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.299996e-07 ; 0.279776 -2.299996e-07 0.000000e+00 1.936058e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 538 551 + N_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.299996e-07 ; 0.279776 -2.299996e-07 0.000000e+00 1.936058e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 538 552 N_Lyso_69 C_Lyso_70 1 2.142808e-03 1.068100e-05 ; 0.413306 1.074718e-01 3.657543e-01 4.624346e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 553 + N_Lyso_69 O_Lyso_70 1 0.000000e+00 2.463429e-07 ; 0.281381 -2.463429e-07 0.000000e+00 2.324124e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 538 554 N_Lyso_69 N_Lyso_71 1 3.381646e-03 1.053016e-05 ; 0.382136 2.714947e-01 7.151446e-01 3.850527e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 538 555 N_Lyso_69 CA_Lyso_71 1 1.234101e-02 1.230216e-04 ; 0.463915 3.094997e-01 6.343551e-01 1.643812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 556 N_Lyso_69 CB_Lyso_71 1 1.062769e-02 1.054683e-04 ; 0.463568 2.677291e-01 4.294405e-01 2.485985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 557 @@ -36086,6 +40361,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.074322e-04 ; 0.466940 -1.074322e-04 4.316561e-02 9.123258e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 558 CA_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.074322e-04 ; 0.466940 -1.074322e-04 4.316561e-02 9.123258e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 559 CA_Lyso_69 C_Lyso_71 1 9.000340e-03 1.101153e-04 ; 0.480026 1.839121e-01 7.755811e-01 2.252575e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 539 560 + CA_Lyso_69 O_Lyso_71 1 0.000000e+00 2.538165e-06 ; 0.341751 -2.538165e-06 0.000000e+00 3.160896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 539 561 CA_Lyso_69 N_Lyso_72 1 5.114155e-03 2.030542e-05 ; 0.397930 3.220147e-01 9.996082e-01 2.035927e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 539 562 CA_Lyso_69 CA_Lyso_72 1 7.980337e-03 6.135128e-05 ; 0.444256 2.595128e-01 9.999970e-01 6.780432e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 539 563 CA_Lyso_69 CB_Lyso_72 1 3.119200e-03 8.533825e-06 ; 0.373981 2.850249e-01 9.999994e-01 4.150062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 539 564 @@ -36096,6 +40372,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_69 N_Lyso_73 1 1.188496e-02 1.072687e-04 ; 0.456295 3.292020e-01 8.123848e-01 5.003000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 539 570 CA_Lyso_69 CA_Lyso_73 1 3.712287e-02 1.042352e-03 ; 0.551310 3.305283e-01 8.333844e-01 2.996875e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 539 571 CA_Lyso_69 CB_Lyso_73 1 2.217735e-02 3.987716e-04 ; 0.511842 3.083438e-01 5.438136e-01 7.858550e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 572 + CA_Lyso_69 CZ_Lyso_76 1 0.000000e+00 6.135759e-06 ; 0.367837 -6.135759e-06 0.000000e+00 2.456908e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 539 593 CA_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.578032e-03 2.681858e-02 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 539 594 CA_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.956346e-02 9.074980e-02 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 539 595 CB_Lyso_69 CA_Lyso_70 1 0.000000e+00 3.477939e-05 ; 0.425053 -3.477939e-05 9.999936e-01 9.999963e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 548 @@ -36104,16 +40381,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_69 OD1_Lyso_70 1 1.346927e-03 4.741231e-06 ; 0.390024 9.566142e-02 2.060344e-01 3.269640e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 551 CB_Lyso_69 OD2_Lyso_70 1 1.346927e-03 4.741231e-06 ; 0.390024 9.566142e-02 2.060344e-01 3.269640e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 552 CB_Lyso_69 C_Lyso_70 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.936960e-03 6.950465e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 553 - CB_Lyso_69 N_Lyso_72 1 0.000000e+00 5.378638e-06 ; 0.363822 -5.378638e-06 8.965750e-05 1.855887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 562 + CB_Lyso_69 O_Lyso_70 1 0.000000e+00 2.105885e-06 ; 0.336475 -2.105885e-06 0.000000e+00 3.703582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 540 554 + CB_Lyso_69 N_Lyso_71 1 0.000000e+00 3.084315e-06 ; 0.347347 -3.084315e-06 0.000000e+00 9.759519e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 555 + CB_Lyso_69 CA_Lyso_71 1 0.000000e+00 2.620156e-05 ; 0.415139 -2.620156e-05 0.000000e+00 1.374653e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 556 + CB_Lyso_69 CB_Lyso_71 1 0.000000e+00 2.750029e-05 ; 0.416816 -2.750029e-05 0.000000e+00 1.021711e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 557 + CB_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.273192e-05 ; 0.390908 -1.273192e-05 0.000000e+00 5.792553e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 558 + CB_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.273192e-05 ; 0.390908 -1.273192e-05 0.000000e+00 5.792553e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 559 + CB_Lyso_69 C_Lyso_71 1 0.000000e+00 3.541504e-06 ; 0.351371 -3.541504e-06 0.000000e+00 2.288704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 560 + CB_Lyso_69 O_Lyso_71 1 0.000000e+00 2.720933e-06 ; 0.343737 -2.720933e-06 0.000000e+00 3.581694e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 540 561 + CB_Lyso_69 N_Lyso_72 1 0.000000e+00 3.818296e-06 ; 0.353581 -3.818296e-06 8.965750e-05 1.855887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 562 CB_Lyso_69 CA_Lyso_72 1 1.340536e-02 2.874211e-04 ; 0.527076 1.563069e-01 1.824232e-01 9.012137e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 563 CB_Lyso_69 CB_Lyso_72 1 1.033149e-02 1.015211e-04 ; 0.462806 2.628513e-01 6.245148e-01 3.971017e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 540 564 CB_Lyso_69 CG_Lyso_72 1 4.287020e-03 3.252357e-05 ; 0.443276 1.412709e-01 3.616401e-02 2.386050e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 565 CB_Lyso_69 OD1_Lyso_72 1 1.058559e-03 2.162082e-06 ; 0.356199 1.295681e-01 1.894851e-02 1.565952e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 566 CB_Lyso_69 OD2_Lyso_72 1 1.058559e-03 2.162082e-06 ; 0.356199 1.295681e-01 1.894851e-02 1.565952e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 567 - CB_Lyso_69 CA_Lyso_73 1 0.000000e+00 5.321680e-05 ; 0.440390 -5.321680e-05 1.766250e-05 4.828600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 571 - CB_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.520601e-05 ; 0.396736 -1.520601e-05 1.775925e-04 1.438862e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 572 - CB_Lyso_69 NH1_Lyso_76 1 0.000000e+00 3.526223e-06 ; 0.351244 -3.526223e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 594 - CB_Lyso_69 NH2_Lyso_76 1 0.000000e+00 3.526223e-06 ; 0.351244 -3.526223e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 595 + CB_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.608938e-06 ; 0.329012 -1.608938e-06 0.000000e+00 5.599165e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 540 593 + CB_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.107275e-06 ; 0.318925 -1.107275e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 594 + CB_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.107275e-06 ; 0.318925 -1.107275e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 595 CG_Lyso_69 O_Lyso_69 1 0.000000e+00 4.404234e-06 ; 0.357813 -4.404234e-06 9.935777e-01 9.688660e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 546 CG_Lyso_69 N_Lyso_70 1 0.000000e+00 1.476641e-05 ; 0.395767 -1.476641e-05 9.965256e-01 9.921741e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 547 CG_Lyso_69 CA_Lyso_70 1 0.000000e+00 9.375429e-05 ; 0.461671 -9.375429e-05 6.083678e-01 8.305001e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 548 @@ -36121,32 +40405,46 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.764291e-05 ; 0.401681 -1.764291e-05 5.844501e-02 4.230914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 550 CG_Lyso_69 OD1_Lyso_70 1 0.000000e+00 1.405077e-05 ; 0.394132 -1.405077e-05 1.647872e-02 2.266217e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 551 CG_Lyso_69 OD2_Lyso_70 1 0.000000e+00 1.405077e-05 ; 0.394132 -1.405077e-05 1.647872e-02 2.266217e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 552 + CG_Lyso_69 C_Lyso_70 1 0.000000e+00 6.784841e-06 ; 0.370933 -6.784841e-06 0.000000e+00 3.205156e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 553 + CG_Lyso_69 O_Lyso_70 1 0.000000e+00 4.064903e-06 ; 0.355430 -4.064903e-06 0.000000e+00 2.579308e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 554 + CG_Lyso_69 N_Lyso_71 1 0.000000e+00 2.923262e-06 ; 0.345798 -2.923262e-06 0.000000e+00 5.072819e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 555 + CG_Lyso_69 CA_Lyso_71 1 0.000000e+00 2.643423e-05 ; 0.415445 -2.643423e-05 0.000000e+00 1.272587e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 556 + CG_Lyso_69 CB_Lyso_71 1 0.000000e+00 2.961521e-05 ; 0.419398 -2.961521e-05 0.000000e+00 8.139684e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 557 + CG_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.644493e-05 ; 0.399334 -1.644493e-05 0.000000e+00 4.943355e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 558 + CG_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.644493e-05 ; 0.399334 -1.644493e-05 0.000000e+00 4.943355e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 559 + CG_Lyso_69 C_Lyso_71 1 0.000000e+00 3.598965e-06 ; 0.351842 -3.598965e-06 0.000000e+00 1.291676e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 560 + CG_Lyso_69 O_Lyso_71 1 0.000000e+00 3.670903e-06 ; 0.352423 -3.670903e-06 0.000000e+00 2.015628e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 561 CG_Lyso_69 CA_Lyso_72 1 7.792769e-03 1.615933e-04 ; 0.524150 9.395079e-02 4.152950e-02 6.811027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 563 CG_Lyso_69 CB_Lyso_72 1 8.469350e-03 7.583033e-05 ; 0.455686 2.364815e-01 3.334653e-01 3.521935e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 541 564 CG_Lyso_69 CG_Lyso_72 1 3.735547e-03 2.438139e-05 ; 0.432299 1.430837e-01 4.593770e-02 2.927002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 565 CG_Lyso_69 OD1_Lyso_72 1 8.069777e-04 1.442000e-06 ; 0.348351 1.129010e-01 2.187138e-02 2.490955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 566 CG_Lyso_69 OD2_Lyso_72 1 8.069777e-04 1.442000e-06 ; 0.348351 1.129010e-01 2.187138e-02 2.490955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 567 - CG_Lyso_69 N_Lyso_73 1 0.000000e+00 5.765556e-06 ; 0.365935 -5.765556e-06 3.496250e-05 8.447250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 570 CG_Lyso_69 CB_Lyso_73 1 5.783852e-03 7.585882e-05 ; 0.485622 1.102474e-01 1.930954e-02 2.314395e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 572 - CG_Lyso_69 CZ_Lyso_76 1 0.000000e+00 2.496241e-06 ; 0.341277 -2.496241e-06 6.645750e-04 8.211642e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 541 593 + CG_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.987197e-06 ; 0.334852 -1.987197e-06 6.645750e-04 8.211642e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 541 593 CG_Lyso_69 NH1_Lyso_76 1 0.000000e+00 9.116562e-06 ; 0.380177 -9.116562e-06 2.494484e-02 2.917297e-02 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 541 594 CG_Lyso_69 NH2_Lyso_76 1 0.000000e+00 9.116562e-06 ; 0.380177 -9.116562e-06 2.494484e-02 2.917297e-02 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 541 595 CD_Lyso_69 C_Lyso_69 1 0.000000e+00 1.008119e-06 ; 0.316441 -1.008119e-06 6.693703e-01 7.099627e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 545 CD_Lyso_69 O_Lyso_69 1 0.000000e+00 4.820890e-07 ; 0.297573 -4.820890e-07 2.036238e-01 1.120189e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 546 CD_Lyso_69 N_Lyso_70 1 0.000000e+00 1.506488e-06 ; 0.327213 -1.506488e-06 1.599220e-02 8.941769e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 542 547 CD_Lyso_69 CA_Lyso_70 1 0.000000e+00 2.584225e-05 ; 0.414662 -2.584225e-05 6.317085e-03 6.050246e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 548 - CD_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.385288e-06 ; 0.373563 -7.385288e-06 9.963000e-04 2.951265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 549 + CD_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.028084e-06 ; 0.372023 -7.028084e-06 9.963000e-04 2.951265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 549 CD_Lyso_69 CG_Lyso_70 1 0.000000e+00 2.953353e-06 ; 0.346093 -2.953353e-06 1.610315e-03 3.934080e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 550 - CD_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.556045e-07 ; 0.308928 -7.556045e-07 1.716042e-03 3.985010e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 551 - CD_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.556045e-07 ; 0.308928 -7.556045e-07 1.716042e-03 3.985010e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 552 + CD_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.524349e-07 ; 0.308820 -7.524349e-07 1.364902e-03 3.243972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 551 + CD_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.524349e-07 ; 0.308820 -7.524349e-07 1.364902e-03 3.243972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 552 + CD_Lyso_69 C_Lyso_70 1 0.000000e+00 8.970129e-07 ; 0.313377 -8.970129e-07 0.000000e+00 8.734000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 553 + CD_Lyso_69 O_Lyso_70 1 0.000000e+00 5.482037e-07 ; 0.300777 -5.482037e-07 0.000000e+00 3.795775e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 554 + CD_Lyso_69 CA_Lyso_71 1 0.000000e+00 5.404120e-06 ; 0.363966 -5.404120e-06 0.000000e+00 1.259048e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 556 + CD_Lyso_69 CB_Lyso_71 1 0.000000e+00 8.082355e-06 ; 0.376381 -8.082355e-06 0.000000e+00 2.355266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 557 + CD_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.858047e-06 ; 0.353886 -3.858047e-06 0.000000e+00 2.980407e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 558 + CD_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.858047e-06 ; 0.353886 -3.858047e-06 0.000000e+00 2.980407e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 559 + CD_Lyso_69 C_Lyso_71 1 0.000000e+00 2.766697e-06 ; 0.344215 -2.766697e-06 0.000000e+00 2.200217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 560 + CD_Lyso_69 O_Lyso_71 1 0.000000e+00 5.135148e-07 ; 0.299143 -5.135148e-07 0.000000e+00 9.559515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 561 CD_Lyso_69 CA_Lyso_72 1 7.346628e-03 8.525222e-05 ; 0.475813 1.582743e-01 6.665394e-02 3.170530e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 563 CD_Lyso_69 CB_Lyso_72 1 2.392310e-03 5.800536e-06 ; 0.366529 2.466645e-01 2.244883e-01 1.949060e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 564 CD_Lyso_69 CG_Lyso_72 1 2.232468e-03 6.082017e-06 ; 0.373718 2.048627e-01 1.149742e-01 2.231355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 565 CD_Lyso_69 OD1_Lyso_72 1 8.055880e-04 9.495215e-07 ; 0.325011 1.708682e-01 5.865636e-02 2.189650e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 566 CD_Lyso_69 OD2_Lyso_72 1 8.055880e-04 9.495215e-07 ; 0.325011 1.708682e-01 5.865636e-02 2.189650e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 567 - CD_Lyso_69 C_Lyso_72 1 0.000000e+00 3.127261e-06 ; 0.347747 -3.127261e-06 3.806625e-04 8.810250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 568 - CD_Lyso_69 N_Lyso_73 1 0.000000e+00 1.730290e-06 ; 0.331012 -1.730290e-06 5.496825e-04 1.786025e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 542 570 - CD_Lyso_69 CA_Lyso_73 1 0.000000e+00 1.349948e-05 ; 0.392820 -1.349948e-05 1.314155e-03 1.644715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 571 + CD_Lyso_69 CA_Lyso_73 1 0.000000e+00 1.331581e-05 ; 0.392371 -1.331581e-05 1.314155e-03 1.644715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 571 CD_Lyso_69 CB_Lyso_73 1 0.000000e+00 5.030497e-06 ; 0.361799 -5.030497e-06 2.388777e-03 3.640590e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 572 CD_Lyso_69 CZ_Lyso_76 1 3.568480e-03 1.642252e-05 ; 0.407843 1.938505e-01 4.264162e-03 1.777240e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 542 593 CD_Lyso_69 NH1_Lyso_76 1 5.471044e-04 8.071031e-07 ; 0.337398 9.271531e-02 7.586192e-03 4.991540e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 542 594 @@ -36156,25 +40454,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_69 O_Lyso_69 1 0.000000e+00 7.257986e-07 ; 0.307894 -7.257986e-07 2.757060e-01 1.219448e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 546 OE1_Lyso_69 N_Lyso_70 1 0.000000e+00 5.415875e-07 ; 0.300473 -5.415875e-07 2.213945e-03 1.198895e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 543 547 OE1_Lyso_69 CA_Lyso_70 1 0.000000e+00 1.599349e-06 ; 0.328848 -1.599349e-06 2.421012e-03 8.011705e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 548 - OE1_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.393963e-06 ; 0.340089 -2.393963e-06 4.998150e-04 1.706432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 549 - OE1_Lyso_69 CG_Lyso_70 1 0.000000e+00 9.678082e-07 ; 0.315367 -9.678082e-07 5.081950e-04 1.548970e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 550 + OE1_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.067768e-06 ; 0.335963 -2.067768e-06 4.998150e-04 1.706432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 549 + OE1_Lyso_69 CG_Lyso_70 1 0.000000e+00 8.360853e-07 ; 0.311545 -8.360853e-07 5.081950e-04 1.548970e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 550 OE1_Lyso_69 OD1_Lyso_70 1 0.000000e+00 3.374359e-06 ; 0.349958 -3.374359e-06 4.186970e-03 9.535587e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 551 OE1_Lyso_69 OD2_Lyso_70 1 0.000000e+00 3.374359e-06 ; 0.349958 -3.374359e-06 4.186970e-03 9.535587e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 552 - OE1_Lyso_69 O_Lyso_70 1 0.000000e+00 5.806685e-06 ; 0.366151 -5.806685e-06 1.299575e-04 7.060914e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 554 - OE1_Lyso_69 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 561 + OE1_Lyso_69 C_Lyso_70 1 0.000000e+00 8.834287e-07 ; 0.312978 -8.834287e-07 0.000000e+00 2.252757e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 553 + OE1_Lyso_69 O_Lyso_70 1 0.000000e+00 4.703525e-06 ; 0.359779 -4.703525e-06 1.299575e-04 7.060914e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 554 + OE1_Lyso_69 CA_Lyso_71 1 0.000000e+00 4.951930e-06 ; 0.361325 -4.951930e-06 0.000000e+00 5.067950e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 556 + OE1_Lyso_69 CB_Lyso_71 1 0.000000e+00 3.042548e-06 ; 0.346952 -3.042548e-06 0.000000e+00 1.341506e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 557 + OE1_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.198890e-06 ; 0.348404 -3.198890e-06 0.000000e+00 1.131986e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 558 + OE1_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.198890e-06 ; 0.348404 -3.198890e-06 0.000000e+00 1.131986e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 559 + OE1_Lyso_69 O_Lyso_71 1 0.000000e+00 5.465674e-06 ; 0.364309 -5.465674e-06 0.000000e+00 1.875056e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 561 OE1_Lyso_69 CA_Lyso_72 1 4.289301e-03 2.789887e-05 ; 0.432049 1.648642e-01 5.330483e-02 2.233577e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 563 OE1_Lyso_69 CB_Lyso_72 1 8.729176e-04 7.522414e-07 ; 0.308483 2.532383e-01 2.031421e-01 1.554157e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 564 OE1_Lyso_69 CG_Lyso_72 1 6.989050e-04 5.415146e-07 ; 0.303062 2.255102e-01 1.212735e-01 1.581917e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 565 OE1_Lyso_69 OD1_Lyso_72 1 4.723911e-04 3.642132e-07 ; 0.302814 1.531750e-01 1.698276e-01 8.911062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 566 OE1_Lyso_69 OD2_Lyso_72 1 4.723911e-04 3.642132e-07 ; 0.302814 1.531750e-01 1.698276e-01 8.911062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 567 - OE1_Lyso_69 C_Lyso_72 1 0.000000e+00 9.607244e-07 ; 0.315174 -9.607244e-07 4.999850e-04 1.010100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 568 - OE1_Lyso_69 O_Lyso_72 1 0.000000e+00 4.484664e-06 ; 0.358353 -4.484664e-06 5.655500e-05 1.159200e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 569 - OE1_Lyso_69 N_Lyso_73 1 0.000000e+00 5.319958e-07 ; 0.300026 -5.319958e-07 7.086525e-04 5.178850e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 543 570 + OE1_Lyso_69 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 569 OE1_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.517540e-06 ; 0.327412 -1.517540e-06 3.170740e-03 3.363235e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 572 OE1_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 574 OE1_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 579 OE1_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 586 - OE1_Lyso_69 NE_Lyso_76 1 0.000000e+00 8.944900e-07 ; 0.313303 -8.944900e-07 3.300000e-06 2.449050e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 592 OE1_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.512615e-07 ; 0.270174 -1.512615e-07 4.938400e-03 4.532092e-03 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 543 593 OE1_Lyso_69 NH1_Lyso_76 1 1.274357e-04 4.442123e-08 ; 0.265287 9.139696e-02 1.816859e-02 1.202588e-02 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 594 OE1_Lyso_69 NH2_Lyso_76 1 1.274357e-04 4.442123e-08 ; 0.265287 9.139696e-02 1.816859e-02 1.202588e-02 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 595 @@ -36296,7 +40596,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_69 CG_Lyso_70 1 0.000000e+00 3.067830e-06 ; 0.347192 -3.067830e-06 1.524022e-03 4.984907e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 550 NE2_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.510946e-07 ; 0.281829 -2.510946e-07 5.716225e-03 4.248377e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 544 551 NE2_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.510946e-07 ; 0.281829 -2.510946e-07 5.716225e-03 4.248377e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 544 552 - NE2_Lyso_69 N_Lyso_72 1 0.000000e+00 3.212012e-06 ; 0.348523 -3.212012e-06 8.825000e-07 3.781825e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 562 + NE2_Lyso_69 C_Lyso_70 1 0.000000e+00 1.247259e-06 ; 0.322104 -1.247259e-06 0.000000e+00 1.232087e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 553 + NE2_Lyso_69 O_Lyso_70 1 0.000000e+00 1.651658e-06 ; 0.329731 -1.651658e-06 0.000000e+00 3.309406e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 544 554 + NE2_Lyso_69 N_Lyso_71 1 0.000000e+00 1.543395e-06 ; 0.327874 -1.543395e-06 0.000000e+00 1.684170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 555 + NE2_Lyso_69 CA_Lyso_71 1 0.000000e+00 7.351057e-06 ; 0.373418 -7.351057e-06 0.000000e+00 2.055938e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 556 + NE2_Lyso_69 CB_Lyso_71 1 0.000000e+00 1.228211e-05 ; 0.389738 -1.228211e-05 0.000000e+00 2.842228e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 557 + NE2_Lyso_69 CG1_Lyso_71 1 0.000000e+00 9.646201e-06 ; 0.381970 -9.646201e-06 0.000000e+00 2.270788e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 558 + NE2_Lyso_69 CG2_Lyso_71 1 0.000000e+00 9.646201e-06 ; 0.381970 -9.646201e-06 0.000000e+00 2.270788e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 559 + NE2_Lyso_69 C_Lyso_71 1 0.000000e+00 3.014175e-06 ; 0.346682 -3.014175e-06 0.000000e+00 4.117183e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 560 + NE2_Lyso_69 O_Lyso_71 1 0.000000e+00 2.168759e-06 ; 0.337301 -2.168759e-06 0.000000e+00 1.025411e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 544 561 NE2_Lyso_69 CA_Lyso_72 1 4.266404e-03 3.298917e-05 ; 0.444684 1.379407e-01 8.223748e-02 5.784995e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 563 NE2_Lyso_69 CB_Lyso_72 1 1.072134e-03 1.446124e-06 ; 0.332399 1.987159e-01 1.730983e-01 3.781200e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 544 564 NE2_Lyso_69 CG_Lyso_72 1 8.213044e-04 1.007681e-06 ; 0.327192 1.673498e-01 1.462478e-01 5.841865e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 565 @@ -36306,7 +40614,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_69 N_Lyso_73 1 1.605679e-03 5.040440e-06 ; 0.382650 1.278760e-01 1.687663e-02 9.395325e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 570 NE2_Lyso_69 CA_Lyso_73 1 3.138917e-03 2.848190e-05 ; 0.456701 8.648302e-02 2.214062e-02 4.192312e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 571 NE2_Lyso_69 CB_Lyso_73 1 0.000000e+00 7.359654e-05 ; 0.452451 -7.359654e-05 1.730997e-02 6.142360e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 572 - NE2_Lyso_69 CD_Lyso_76 1 0.000000e+00 6.426706e-06 ; 0.369260 -6.426706e-06 1.033852e-03 7.688675e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 544 591 NE2_Lyso_69 NE_Lyso_76 1 1.154896e-03 2.345463e-06 ; 0.355861 1.421664e-01 2.176010e-03 8.429175e-04 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 544 592 NE2_Lyso_69 CZ_Lyso_76 1 3.678195e-03 1.084936e-05 ; 0.378700 3.117491e-01 3.130139e-02 7.661417e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 544 593 NE2_Lyso_69 NH1_Lyso_76 1 7.077775e-04 4.615836e-07 ; 0.294482 2.713209e-01 5.936923e-02 1.744117e-02 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 544 594 @@ -36321,6 +40628,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.295183e-06 ; 0.349266 -3.295183e-06 4.903090e-03 1.492826e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 558 C_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.295183e-06 ; 0.349266 -3.295183e-06 4.903090e-03 1.492826e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 559 C_Lyso_69 C_Lyso_71 1 3.111257e-03 1.465525e-05 ; 0.409427 1.651272e-01 9.442711e-01 3.936709e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 545 560 + C_Lyso_69 O_Lyso_71 1 0.000000e+00 5.363115e-07 ; 0.300228 -5.363115e-07 0.000000e+00 3.329067e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 545 561 C_Lyso_69 N_Lyso_72 1 1.954595e-03 3.220800e-06 ; 0.343678 2.965445e-01 9.995331e-01 3.323405e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 545 562 C_Lyso_69 CA_Lyso_72 1 4.649302e-03 1.952498e-05 ; 0.401668 2.767737e-01 9.999919e-01 4.864142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 545 563 C_Lyso_69 CB_Lyso_72 1 3.406392e-03 9.469879e-06 ; 0.374980 3.063268e-01 9.991155e-01 2.752020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 545 564 @@ -36331,8 +40639,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_69 N_Lyso_73 1 3.213811e-03 7.602970e-06 ; 0.365029 3.396233e-01 9.927766e-01 4.313000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 545 570 C_Lyso_69 CA_Lyso_73 1 1.093834e-02 8.809169e-05 ; 0.447710 3.395534e-01 9.914424e-01 1.324125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 545 571 C_Lyso_69 CB_Lyso_73 1 5.827065e-03 2.503557e-05 ; 0.403198 3.390644e-01 9.821582e-01 3.864975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 572 - C_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.452797e-06 ; 0.326225 -1.452797e-06 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 594 - C_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.452797e-06 ; 0.326225 -1.452797e-06 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 595 + C_Lyso_69 CZ_Lyso_76 1 0.000000e+00 3.671157e-07 ; 0.290893 -3.671157e-07 0.000000e+00 2.778050e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 545 593 + C_Lyso_69 NH1_Lyso_76 1 0.000000e+00 4.253148e-07 ; 0.294482 -4.253148e-07 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 594 + C_Lyso_69 NH2_Lyso_76 1 0.000000e+00 4.253148e-07 ; 0.294482 -4.253148e-07 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 595 O_Lyso_69 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 546 O_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.226822e-05 ; 0.409550 -2.226822e-05 1.000000e+00 9.998754e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 546 549 O_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.336212e-05 ; 0.392485 -1.336212e-05 6.248837e-02 2.192872e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 550 @@ -36343,8 +40652,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_69 N_Lyso_71 1 0.000000e+00 3.259471e-06 ; 0.348949 -3.259471e-06 9.906763e-01 8.059238e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 555 O_Lyso_69 CA_Lyso_71 1 0.000000e+00 7.126074e-06 ; 0.372452 -7.126074e-06 9.664075e-01 6.536367e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 556 O_Lyso_69 CB_Lyso_71 1 0.000000e+00 7.670388e-05 ; 0.454013 -7.670388e-05 1.524630e-02 3.735609e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 557 - O_Lyso_69 CG1_Lyso_71 1 0.000000e+00 4.700299e-06 ; 0.359758 -4.700299e-06 2.480150e-04 2.622086e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 558 - O_Lyso_69 CG2_Lyso_71 1 0.000000e+00 4.700299e-06 ; 0.359758 -4.700299e-06 2.480150e-04 2.622086e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 559 + O_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.178678e-06 ; 0.348220 -3.178678e-06 0.000000e+00 2.002112e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 558 + O_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.178678e-06 ; 0.348220 -3.178678e-06 0.000000e+00 2.002112e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 559 O_Lyso_69 C_Lyso_71 1 1.704814e-03 4.210685e-06 ; 0.367660 1.725604e-01 7.230336e-01 2.612618e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 560 O_Lyso_69 O_Lyso_71 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.296486e-01 7.773284e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 546 561 O_Lyso_69 N_Lyso_72 1 7.081367e-04 4.560305e-07 ; 0.293864 2.749035e-01 9.855620e-01 4.969620e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 562 @@ -36358,7 +40667,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_69 N_Lyso_73 1 4.270101e-04 1.340723e-07 ; 0.260705 3.399987e-01 9.999748e-01 1.963175e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 570 O_Lyso_69 CA_Lyso_73 1 2.219696e-03 3.622845e-06 ; 0.343131 3.399988e-01 9.999763e-01 4.440000e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 571 O_Lyso_69 CB_Lyso_73 1 1.053411e-03 8.159429e-07 ; 0.303047 3.399978e-01 9.999583e-01 5.270875e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 572 - O_Lyso_69 C_Lyso_73 1 0.000000e+00 1.275392e-06 ; 0.322703 -1.275392e-06 4.147250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 573 O_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 574 O_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 579 O_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 586 @@ -36482,13 +40790,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.630449e-06 ; 0.329376 -1.630449e-06 2.026397e-03 5.591943e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 558 N_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.630449e-06 ; 0.329376 -1.630449e-06 2.026397e-03 5.591943e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 559 N_Lyso_70 C_Lyso_71 1 2.968883e-03 1.435078e-05 ; 0.411194 1.535502e-01 4.863434e-01 2.533541e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 547 560 + N_Lyso_70 O_Lyso_71 1 0.000000e+00 1.809994e-07 ; 0.274246 -1.809994e-07 0.000000e+00 1.064492e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 547 561 N_Lyso_70 N_Lyso_72 1 3.918794e-03 1.194244e-05 ; 0.380765 3.214785e-01 7.494610e-01 1.542277e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 547 562 N_Lyso_70 CA_Lyso_72 1 1.273047e-02 1.247969e-04 ; 0.462622 3.246571e-01 7.443540e-01 6.325425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 547 563 N_Lyso_70 CB_Lyso_72 1 7.124669e-03 5.337971e-05 ; 0.442353 2.377351e-01 1.397574e-01 2.251175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 547 564 N_Lyso_70 N_Lyso_73 1 3.036260e-03 1.138753e-05 ; 0.394168 2.023898e-01 7.079379e-02 1.560000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 547 570 N_Lyso_70 CA_Lyso_73 1 1.198210e-02 1.315390e-04 ; 0.471433 2.728673e-01 2.747728e-01 1.442475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 547 571 N_Lyso_70 CB_Lyso_73 1 6.962918e-03 3.916861e-05 ; 0.421720 3.094457e-01 5.554673e-01 7.058125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 572 - N_Lyso_70 CZ_Lyso_104 1 0.000000e+00 2.493821e-06 ; 0.341250 -2.493821e-06 1.370000e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 547 812 CA_Lyso_70 CB_Lyso_71 1 0.000000e+00 9.502015e-05 ; 0.462187 -9.502015e-05 9.999976e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 557 CA_Lyso_70 CG1_Lyso_71 1 0.000000e+00 7.818069e-05 ; 0.454735 -7.818069e-05 9.218827e-01 8.422508e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 558 CA_Lyso_70 CG2_Lyso_71 1 0.000000e+00 7.818069e-05 ; 0.454735 -7.818069e-05 9.218827e-01 8.422508e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 559 @@ -36497,7 +40805,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_70 N_Lyso_72 1 0.000000e+00 3.769545e-06 ; 0.353203 -3.769545e-06 1.000000e+00 5.093823e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 562 CA_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.027747e-05 ; 0.406366 -2.027747e-05 9.999835e-01 4.875097e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 563 CA_Lyso_70 CB_Lyso_72 1 7.942183e-03 1.465764e-04 ; 0.514068 1.075860e-01 8.902639e-01 1.123119e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 548 564 + CA_Lyso_70 CG_Lyso_72 1 0.000000e+00 7.924456e-06 ; 0.375763 -7.924456e-06 0.000000e+00 4.201927e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 548 565 + CA_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.095864e-06 ; 0.336341 -2.095864e-06 0.000000e+00 2.493128e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 548 566 + CA_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.095864e-06 ; 0.336341 -2.095864e-06 0.000000e+00 2.493128e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 548 567 CA_Lyso_70 C_Lyso_72 1 8.846747e-03 1.055135e-04 ; 0.477992 1.854382e-01 9.052951e-01 2.553219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 548 568 + CA_Lyso_70 O_Lyso_72 1 0.000000e+00 2.588622e-06 ; 0.342312 -2.588622e-06 0.000000e+00 3.464802e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 548 569 CA_Lyso_70 N_Lyso_73 1 3.772776e-03 1.384878e-05 ; 0.392758 2.569511e-01 9.999967e-01 7.123037e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 570 CA_Lyso_70 CA_Lyso_73 1 6.111719e-03 4.395867e-05 ; 0.439353 2.124331e-01 1.000000e+00 1.677655e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 571 CA_Lyso_70 CB_Lyso_73 1 2.428953e-03 6.637496e-06 ; 0.373908 2.222153e-01 9.999812e-01 1.389777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 572 @@ -36505,8 +40817,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_70 N_Lyso_74 1 1.149206e-02 9.793930e-05 ; 0.451953 3.371155e-01 9.460062e-01 1.380200e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 575 CA_Lyso_70 CA_Lyso_74 1 3.578455e-02 9.484255e-04 ; 0.546032 3.375420e-01 9.538022e-01 7.406175e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 576 CA_Lyso_70 CB_Lyso_74 1 2.259351e-02 3.983516e-04 ; 0.510169 3.203619e-01 6.853064e-01 1.064228e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 577 - CA_Lyso_70 CA_Lyso_104 1 0.000000e+00 8.278587e-05 ; 0.456909 -8.278587e-05 1.931525e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 548 805 - CA_Lyso_70 CB_Lyso_104 1 0.000000e+00 4.201929e-05 ; 0.431805 -4.201929e-05 1.304450e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 548 806 + CA_Lyso_70 NH1_Lyso_76 1 0.000000e+00 2.019802e-06 ; 0.335307 -2.019802e-06 0.000000e+00 6.137547e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 548 594 + CA_Lyso_70 NH2_Lyso_76 1 0.000000e+00 2.019802e-06 ; 0.335307 -2.019802e-06 0.000000e+00 6.137547e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 548 595 CA_Lyso_70 CG_Lyso_104 1 2.135481e-02 3.121913e-04 ; 0.494486 3.651831e-01 5.955735e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 807 CA_Lyso_70 CD1_Lyso_104 1 2.214930e-02 1.468179e-04 ; 0.433414 8.353746e-01 1.401559e-01 3.226050e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 808 CA_Lyso_70 CD2_Lyso_104 1 2.214930e-02 1.468179e-04 ; 0.433414 8.353746e-01 1.401559e-01 3.226050e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 809 @@ -36518,12 +40830,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.265986e-05 ; 0.422832 -3.265986e-05 6.172108e-02 7.953210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 558 CB_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.265986e-05 ; 0.422832 -3.265986e-05 6.172108e-02 7.953210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 559 CB_Lyso_70 C_Lyso_71 1 0.000000e+00 9.786417e-05 ; 0.463325 -9.786417e-05 3.243744e-02 7.293112e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 560 - CB_Lyso_70 N_Lyso_73 1 0.000000e+00 2.612501e-06 ; 0.342574 -2.612501e-06 2.987450e-04 9.065362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 570 + CB_Lyso_70 O_Lyso_71 1 0.000000e+00 2.031081e-06 ; 0.335462 -2.031081e-06 0.000000e+00 3.187102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 561 + CB_Lyso_70 N_Lyso_72 1 0.000000e+00 3.559551e-06 ; 0.351520 -3.559551e-06 0.000000e+00 1.462968e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 562 + CB_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.912268e-05 ; 0.418812 -2.912268e-05 0.000000e+00 1.969312e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 563 + CB_Lyso_70 CB_Lyso_72 1 0.000000e+00 1.382528e-05 ; 0.393601 -1.382528e-05 0.000000e+00 9.229676e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 549 564 + CB_Lyso_70 CG_Lyso_72 1 0.000000e+00 5.444163e-06 ; 0.364190 -5.444163e-06 0.000000e+00 4.862963e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 565 + CB_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.862913e-06 ; 0.345197 -2.862913e-06 0.000000e+00 3.132137e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 549 566 + CB_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.862913e-06 ; 0.345197 -2.862913e-06 0.000000e+00 3.132137e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 549 567 + CB_Lyso_70 C_Lyso_72 1 0.000000e+00 3.986924e-06 ; 0.354857 -3.986924e-06 0.000000e+00 3.535773e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 568 + CB_Lyso_70 O_Lyso_72 1 0.000000e+00 2.853366e-06 ; 0.345101 -2.853366e-06 0.000000e+00 4.665108e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 569 + CB_Lyso_70 N_Lyso_73 1 0.000000e+00 1.728430e-06 ; 0.330982 -1.728430e-06 2.987450e-04 9.065362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 570 CB_Lyso_70 CA_Lyso_73 1 1.059714e-02 2.299761e-04 ; 0.528140 1.220773e-01 2.340058e-01 2.233727e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 571 CB_Lyso_70 CB_Lyso_73 1 7.467802e-03 7.455621e-05 ; 0.464033 1.870001e-01 6.173745e-01 1.689641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 572 - CB_Lyso_70 CB_Lyso_74 1 0.000000e+00 1.407543e-05 ; 0.394190 -1.407543e-05 6.699525e-04 2.860152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 577 - CB_Lyso_70 CA_Lyso_104 1 0.000000e+00 3.617505e-05 ; 0.426449 -3.617505e-05 4.525975e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 549 805 - CB_Lyso_70 CB_Lyso_104 1 0.000000e+00 1.853164e-05 ; 0.403329 -1.853164e-05 2.949500e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 549 806 + CB_Lyso_70 C_Lyso_73 1 0.000000e+00 6.441701e-06 ; 0.369332 -6.441701e-06 0.000000e+00 1.610500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 573 + CB_Lyso_70 O_Lyso_73 1 0.000000e+00 2.064298e-06 ; 0.335916 -2.064298e-06 0.000000e+00 1.687322e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 574 + CB_Lyso_70 CA_Lyso_74 1 0.000000e+00 3.324371e-05 ; 0.423457 -3.324371e-05 0.000000e+00 1.933535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 576 + CB_Lyso_70 CB_Lyso_74 1 0.000000e+00 1.272702e-05 ; 0.390895 -1.272702e-05 6.699525e-04 2.860152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 577 CB_Lyso_70 CG_Lyso_104 1 2.895871e-02 2.599426e-04 ; 0.455879 8.065310e-01 4.368151e-02 4.743000e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 807 CB_Lyso_70 CD1_Lyso_104 1 9.757333e-03 3.284080e-05 ; 0.387121 7.247505e-01 2.589646e-01 9.822082e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 808 CB_Lyso_70 CD2_Lyso_104 1 9.757333e-03 3.284080e-05 ; 0.387121 7.247505e-01 2.589646e-01 9.822082e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 809 @@ -36532,9 +40854,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_70 CZ_Lyso_104 1 2.199643e-03 2.969612e-06 ; 0.332449 4.073285e-01 9.837689e-01 1.563989e-01 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 812 CG_Lyso_70 O_Lyso_70 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.468480e-01 6.058766e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 554 CG_Lyso_70 N_Lyso_71 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.387649e-01 7.786662e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 550 555 - CG_Lyso_70 CA_Lyso_71 1 0.000000e+00 1.639061e-05 ; 0.399224 -1.639061e-05 6.323475e-04 3.192062e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 556 - CG_Lyso_70 CA_Lyso_73 1 0.000000e+00 1.712768e-05 ; 0.400690 -1.712768e-05 6.492175e-04 5.008270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 571 + CG_Lyso_70 CA_Lyso_71 1 0.000000e+00 1.474763e-05 ; 0.395725 -1.474763e-05 6.323475e-04 3.192062e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 556 + CG_Lyso_70 CB_Lyso_71 1 0.000000e+00 9.645723e-06 ; 0.381969 -9.645723e-06 0.000000e+00 8.447628e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 557 + CG_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.305278e-06 ; 0.349355 -3.305278e-06 0.000000e+00 1.507831e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 558 + CG_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.305278e-06 ; 0.349355 -3.305278e-06 0.000000e+00 1.507831e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 559 + CG_Lyso_70 C_Lyso_71 1 0.000000e+00 2.020580e-06 ; 0.335318 -2.020580e-06 0.000000e+00 1.157404e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 560 + CG_Lyso_70 O_Lyso_71 1 0.000000e+00 7.180361e-07 ; 0.307618 -7.180361e-07 0.000000e+00 8.870466e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 561 + CG_Lyso_70 N_Lyso_72 1 0.000000e+00 9.050177e-07 ; 0.313609 -9.050177e-07 0.000000e+00 1.845449e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 550 562 + CG_Lyso_70 CA_Lyso_72 1 0.000000e+00 8.212111e-06 ; 0.376881 -8.212111e-06 0.000000e+00 3.407712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 563 + CG_Lyso_70 CB_Lyso_72 1 0.000000e+00 4.545300e-06 ; 0.358754 -4.545300e-06 0.000000e+00 2.124456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 550 564 + CG_Lyso_70 CG_Lyso_72 1 0.000000e+00 9.438412e-07 ; 0.314708 -9.438412e-07 0.000000e+00 8.497502e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 565 + CG_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.999480e-07 ; 0.286036 -2.999480e-07 0.000000e+00 7.315590e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 550 566 + CG_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.999480e-07 ; 0.286036 -2.999480e-07 0.000000e+00 7.315590e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 550 567 + CG_Lyso_70 C_Lyso_72 1 0.000000e+00 2.925583e-06 ; 0.345821 -2.925583e-06 0.000000e+00 3.282447e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 568 + CG_Lyso_70 O_Lyso_72 1 0.000000e+00 4.137623e-07 ; 0.293807 -4.137623e-07 0.000000e+00 8.117065e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 569 + CG_Lyso_70 CA_Lyso_73 1 0.000000e+00 1.553722e-05 ; 0.397449 -1.553722e-05 6.492175e-04 5.008270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 571 CG_Lyso_70 CB_Lyso_73 1 0.000000e+00 2.361437e-05 ; 0.411558 -2.361437e-05 1.509054e-02 6.357815e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 572 + CG_Lyso_70 CB_Lyso_74 1 0.000000e+00 4.807368e-06 ; 0.360434 -4.807368e-06 0.000000e+00 1.612422e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 577 CG_Lyso_70 CD1_Lyso_104 1 6.341297e-03 4.200876e-05 ; 0.433371 2.393075e-01 3.373867e-03 1.407050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 808 CG_Lyso_70 CD2_Lyso_104 1 6.341297e-03 4.200876e-05 ; 0.433371 2.393075e-01 3.373867e-03 1.407050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 809 CG_Lyso_70 CE1_Lyso_104 1 9.783053e-03 4.356797e-05 ; 0.405616 5.491885e-01 9.239627e-02 7.741880e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 810 @@ -36544,11 +40880,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 552 OD1_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 5.244341e-01 4.968498e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 553 OD1_Lyso_70 O_Lyso_70 1 0.000000e+00 3.135324e-05 ; 0.421396 -3.135324e-05 1.395648e-01 3.621716e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 554 - OD1_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 561 - OD1_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 566 - OD1_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 567 - OD1_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 569 - OD1_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.209287e-06 ; 0.356465 -4.209287e-06 5.000425e-04 2.599347e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 571 + OD1_Lyso_70 N_Lyso_71 1 0.000000e+00 1.452800e-06 ; 0.326225 -1.452800e-06 0.000000e+00 1.611455e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 551 555 + OD1_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.289435e-06 ; 0.349215 -3.289435e-06 0.000000e+00 1.224024e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 556 + OD1_Lyso_70 CB_Lyso_71 1 0.000000e+00 2.307171e-06 ; 0.339044 -2.307171e-06 0.000000e+00 3.177267e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 557 + OD1_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 558 + OD1_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 559 + OD1_Lyso_70 C_Lyso_71 1 0.000000e+00 4.692782e-07 ; 0.296906 -4.692782e-07 0.000000e+00 4.234016e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 560 + OD1_Lyso_70 O_Lyso_71 1 0.000000e+00 8.302061e-06 ; 0.377224 -8.302061e-06 0.000000e+00 1.271888e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 561 + OD1_Lyso_70 N_Lyso_72 1 0.000000e+00 3.564182e-07 ; 0.290177 -3.564182e-07 0.000000e+00 1.098972e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 551 562 + OD1_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.484529e-06 ; 0.341143 -2.484529e-06 0.000000e+00 2.073397e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 563 + OD1_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.234055e-06 ; 0.338136 -2.234055e-06 0.000000e+00 1.288833e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 551 564 + OD1_Lyso_70 CG_Lyso_72 1 0.000000e+00 2.801441e-07 ; 0.284412 -2.801441e-07 0.000000e+00 6.231105e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 565 + OD1_Lyso_70 OD1_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 551 566 + OD1_Lyso_70 OD2_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 551 567 + OD1_Lyso_70 C_Lyso_72 1 0.000000e+00 7.246831e-07 ; 0.307855 -7.246831e-07 0.000000e+00 2.473322e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 568 + OD1_Lyso_70 O_Lyso_72 1 0.000000e+00 7.076168e-06 ; 0.372234 -7.076168e-06 0.000000e+00 1.464359e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 569 + OD1_Lyso_70 CA_Lyso_73 1 0.000000e+00 3.553067e-06 ; 0.351466 -3.553067e-06 6.577750e-05 2.088920e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 571 OD1_Lyso_70 CB_Lyso_73 1 9.951881e-04 3.044114e-06 ; 0.381001 8.133725e-02 1.367638e-02 2.859157e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 572 OD1_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 574 OD1_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 579 @@ -36587,8 +40934,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 788 OD1_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 796 OD1_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 803 - OD1_Lyso_70 CD1_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 808 - OD1_Lyso_70 CD2_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 809 OD1_Lyso_70 CE1_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 810 OD1_Lyso_70 CE2_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 811 OD1_Lyso_70 CZ_Lyso_104 1 5.223202e-03 9.239006e-06 ; 0.347761 7.382244e-01 6.611126e-02 2.359500e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 812 @@ -36671,11 +41016,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 552 OD2_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 1.551528e-01 5.025218e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 553 OD2_Lyso_70 O_Lyso_70 1 0.000000e+00 3.135324e-05 ; 0.421396 -3.135324e-05 1.395648e-01 3.621716e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 554 - OD2_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 561 - OD2_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 566 - OD2_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 567 - OD2_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 569 - OD2_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.209287e-06 ; 0.356465 -4.209287e-06 5.000425e-04 2.599347e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 571 + OD2_Lyso_70 N_Lyso_71 1 0.000000e+00 1.452800e-06 ; 0.326225 -1.452800e-06 0.000000e+00 1.611455e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 552 555 + OD2_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.289435e-06 ; 0.349215 -3.289435e-06 0.000000e+00 1.224024e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 556 + OD2_Lyso_70 CB_Lyso_71 1 0.000000e+00 2.307171e-06 ; 0.339044 -2.307171e-06 0.000000e+00 3.177267e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 557 + OD2_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 558 + OD2_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 559 + OD2_Lyso_70 C_Lyso_71 1 0.000000e+00 4.692782e-07 ; 0.296906 -4.692782e-07 0.000000e+00 4.234016e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 560 + OD2_Lyso_70 O_Lyso_71 1 0.000000e+00 8.302061e-06 ; 0.377224 -8.302061e-06 0.000000e+00 1.271888e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 561 + OD2_Lyso_70 N_Lyso_72 1 0.000000e+00 3.564182e-07 ; 0.290177 -3.564182e-07 0.000000e+00 1.098972e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 552 562 + OD2_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.484529e-06 ; 0.341143 -2.484529e-06 0.000000e+00 2.073397e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 563 + OD2_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.234055e-06 ; 0.338136 -2.234055e-06 0.000000e+00 1.288833e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 552 564 + OD2_Lyso_70 CG_Lyso_72 1 0.000000e+00 2.801441e-07 ; 0.284412 -2.801441e-07 0.000000e+00 6.231105e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 565 + OD2_Lyso_70 OD1_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 552 566 + OD2_Lyso_70 OD2_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 552 567 + OD2_Lyso_70 C_Lyso_72 1 0.000000e+00 7.246831e-07 ; 0.307855 -7.246831e-07 0.000000e+00 2.473322e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 568 + OD2_Lyso_70 O_Lyso_72 1 0.000000e+00 7.076168e-06 ; 0.372234 -7.076168e-06 0.000000e+00 1.464359e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 569 + OD2_Lyso_70 CA_Lyso_73 1 0.000000e+00 3.553067e-06 ; 0.351466 -3.553067e-06 6.577750e-05 2.088920e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 571 OD2_Lyso_70 CB_Lyso_73 1 9.951881e-04 3.044114e-06 ; 0.381001 8.133725e-02 1.367638e-02 2.859157e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 572 OD2_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 574 OD2_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 579 @@ -36714,8 +41070,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 788 OD2_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 796 OD2_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 803 - OD2_Lyso_70 CD1_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 808 - OD2_Lyso_70 CD2_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 809 OD2_Lyso_70 CE1_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 810 OD2_Lyso_70 CE2_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 811 OD2_Lyso_70 CZ_Lyso_104 1 5.223202e-03 9.239006e-06 ; 0.347761 7.382244e-01 6.611126e-02 2.359500e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 812 @@ -36801,7 +41155,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_70 N_Lyso_72 1 0.000000e+00 1.156867e-06 ; 0.320091 -1.156867e-06 1.000000e+00 9.830820e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 562 C_Lyso_70 CA_Lyso_72 1 0.000000e+00 4.241684e-06 ; 0.356693 -4.241684e-06 1.000000e+00 8.791340e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 563 C_Lyso_70 CB_Lyso_72 1 2.748294e-03 2.637933e-05 ; 0.460999 7.158182e-02 5.678306e-01 1.432226e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 553 564 + C_Lyso_70 CG_Lyso_72 1 0.000000e+00 1.712036e-06 ; 0.330719 -1.712036e-06 0.000000e+00 6.194284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 553 565 + C_Lyso_70 OD1_Lyso_72 1 0.000000e+00 4.295523e-07 ; 0.294726 -4.295523e-07 0.000000e+00 3.515150e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 553 566 + C_Lyso_70 OD2_Lyso_72 1 0.000000e+00 4.295523e-07 ; 0.294726 -4.295523e-07 0.000000e+00 3.515150e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 553 567 C_Lyso_70 C_Lyso_72 1 2.897023e-03 1.277060e-05 ; 0.404927 1.642981e-01 9.929080e-01 4.206047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 553 568 + C_Lyso_70 O_Lyso_72 1 0.000000e+00 5.415910e-07 ; 0.300473 -5.415910e-07 0.000000e+00 3.637888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 553 569 C_Lyso_70 N_Lyso_73 1 1.364316e-03 1.990048e-06 ; 0.336763 2.338335e-01 9.999934e-01 1.111366e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 570 C_Lyso_70 CA_Lyso_73 1 3.429117e-03 1.318984e-05 ; 0.395831 2.228770e-01 9.999786e-01 1.372190e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 571 C_Lyso_70 CB_Lyso_73 1 2.547719e-03 6.854750e-06 ; 0.372941 2.367290e-01 9.998786e-01 1.051016e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 553 572 @@ -36809,8 +41167,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_70 N_Lyso_74 1 2.921624e-03 6.276406e-06 ; 0.359209 3.399990e-01 9.999814e-01 7.493500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 575 C_Lyso_70 CA_Lyso_74 1 1.008064e-02 7.472334e-05 ; 0.441565 3.399853e-01 9.997163e-01 4.138125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 576 C_Lyso_70 CB_Lyso_74 1 5.576188e-03 2.287769e-05 ; 0.400110 3.397838e-01 9.958486e-01 1.005627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 553 577 - C_Lyso_70 CA_Lyso_104 1 0.000000e+00 1.983181e-05 ; 0.405615 -1.983181e-05 3.397250e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 553 805 - C_Lyso_70 CB_Lyso_104 1 0.000000e+00 6.858590e-06 ; 0.371267 -6.858590e-06 6.535925e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 553 806 C_Lyso_70 CG_Lyso_104 1 9.892349e-03 6.538781e-05 ; 0.433211 3.741469e-01 6.201702e-03 2.305000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 807 C_Lyso_70 CD1_Lyso_104 1 6.887679e-03 1.450694e-05 ; 0.358028 8.175417e-01 1.453829e-01 3.626923e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 808 C_Lyso_70 CD2_Lyso_104 1 6.887679e-03 1.450694e-05 ; 0.358028 8.175417e-01 1.453829e-01 3.626923e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 809 @@ -36825,9 +41181,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 O_Lyso_71 1 0.000000e+00 1.713788e-06 ; 0.330747 -1.713788e-06 9.999900e-01 9.453823e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 554 561 O_Lyso_70 N_Lyso_72 1 0.000000e+00 2.260350e-06 ; 0.338466 -2.260350e-06 9.996662e-01 7.884404e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 562 O_Lyso_70 CA_Lyso_72 1 0.000000e+00 5.051639e-06 ; 0.361926 -5.051639e-06 9.990069e-01 6.031312e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 554 563 - O_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.396514e-06 ; 0.340120 -2.396514e-06 4.520725e-04 1.554663e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 554 564 - O_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 566 - O_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 567 + O_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.039389e-06 ; 0.335577 -2.039389e-06 4.520725e-04 1.554663e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 554 564 + O_Lyso_70 CG_Lyso_72 1 0.000000e+00 7.924634e-07 ; 0.310157 -7.924634e-07 0.000000e+00 1.427941e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 565 + O_Lyso_70 OD1_Lyso_72 1 0.000000e+00 8.169462e-06 ; 0.376718 -8.169462e-06 0.000000e+00 2.749499e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 554 566 + O_Lyso_70 OD2_Lyso_72 1 0.000000e+00 8.169462e-06 ; 0.376718 -8.169462e-06 0.000000e+00 2.749499e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 554 567 O_Lyso_70 C_Lyso_72 1 1.752201e-03 4.096888e-06 ; 0.364316 1.873500e-01 9.048817e-01 2.459875e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 568 O_Lyso_70 O_Lyso_72 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.222438e-01 8.692715e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 554 569 O_Lyso_70 N_Lyso_73 1 5.160993e-04 2.838537e-07 ; 0.286238 2.345913e-01 9.999452e-01 1.095225e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 570 @@ -36838,7 +41195,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 N_Lyso_74 1 3.691122e-04 1.001793e-07 ; 0.254450 3.400000e-01 9.999995e-01 3.480150e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 575 O_Lyso_70 CA_Lyso_74 1 1.988066e-03 2.906185e-06 ; 0.336885 3.399994e-01 9.999877e-01 9.692300e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 554 576 O_Lyso_70 CB_Lyso_74 1 1.031177e-03 7.874462e-07 ; 0.302330 3.375866e-01 9.999795e-01 1.509347e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 554 577 - O_Lyso_70 C_Lyso_74 1 0.000000e+00 1.362448e-06 ; 0.324484 -1.362448e-06 2.082750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 578 O_Lyso_70 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 579 O_Lyso_70 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 586 O_Lyso_70 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 597 @@ -36961,14 +41317,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 1284 N_Lyso_71 CA_Lyso_72 1 0.000000e+00 3.825937e-06 ; 0.353640 -3.825937e-06 9.999938e-01 9.999683e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 563 N_Lyso_71 CB_Lyso_72 1 0.000000e+00 5.637128e-06 ; 0.365248 -5.637128e-06 5.572179e-01 1.508831e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 555 564 + N_Lyso_71 CG_Lyso_72 1 0.000000e+00 7.681391e-07 ; 0.309352 -7.681391e-07 0.000000e+00 2.525639e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 555 565 + N_Lyso_71 OD1_Lyso_72 1 0.000000e+00 1.869077e-07 ; 0.274981 -1.869077e-07 0.000000e+00 1.407307e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 555 566 + N_Lyso_71 OD2_Lyso_72 1 0.000000e+00 1.869077e-07 ; 0.274981 -1.869077e-07 0.000000e+00 1.407307e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 555 567 N_Lyso_71 C_Lyso_72 1 2.681795e-03 1.313404e-05 ; 0.412093 1.368966e-01 4.716060e-01 3.384840e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 555 568 + N_Lyso_71 O_Lyso_72 1 0.000000e+00 2.089811e-07 ; 0.277551 -2.089811e-07 0.000000e+00 1.421525e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 555 569 N_Lyso_71 N_Lyso_73 1 3.094214e-03 9.440009e-06 ; 0.380835 2.535527e-01 7.847140e-01 5.967315e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 555 570 N_Lyso_71 CA_Lyso_73 1 1.157611e-02 1.146541e-04 ; 0.463416 2.921972e-01 7.828946e-01 2.830217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 571 N_Lyso_71 CB_Lyso_73 1 4.842479e-03 3.403638e-05 ; 0.437669 1.722393e-01 3.963040e-02 8.670375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 555 572 N_Lyso_71 N_Lyso_74 1 3.190629e-03 1.233995e-05 ; 0.396192 2.062429e-01 7.624231e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 555 575 N_Lyso_71 CA_Lyso_74 1 1.255602e-02 1.387831e-04 ; 0.471970 2.839931e-01 3.403707e-01 4.412750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 576 N_Lyso_71 CB_Lyso_74 1 7.098397e-03 3.975592e-05 ; 0.421412 3.168537e-01 6.405708e-01 3.575275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 555 577 - N_Lyso_71 CG2_Lyso_100 1 0.000000e+00 4.014308e-06 ; 0.355059 -4.014308e-06 4.962250e-05 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 555 777 N_Lyso_71 CD1_Lyso_104 1 8.896344e-03 1.986047e-05 ; 0.361518 9.962619e-01 1.028745e-01 6.560075e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 808 N_Lyso_71 CD2_Lyso_104 1 8.896344e-03 1.986047e-05 ; 0.361518 9.962619e-01 1.028745e-01 6.560075e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 809 N_Lyso_71 CE1_Lyso_104 1 5.412572e-03 9.766131e-06 ; 0.348915 7.499370e-01 5.097097e-01 1.725449e-02 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 810 @@ -36984,6 +41343,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.147818e-05 ; 0.408319 -2.147818e-05 1.000000e+00 4.888605e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 571 CA_Lyso_71 CB_Lyso_73 1 6.665799e-03 1.220195e-04 ; 0.513369 9.103647e-02 6.880177e-01 1.193467e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 572 CA_Lyso_71 C_Lyso_73 1 9.589801e-03 1.158145e-04 ; 0.478989 1.985163e-01 9.351878e-01 2.050706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 556 573 + CA_Lyso_71 O_Lyso_73 1 0.000000e+00 2.302093e-06 ; 0.338982 -2.302093e-06 0.000000e+00 2.758547e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 556 574 CA_Lyso_71 N_Lyso_74 1 4.304098e-03 1.599428e-05 ; 0.393563 2.895608e-01 1.000000e+00 3.803195e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 556 575 CA_Lyso_71 CA_Lyso_74 1 6.516003e-03 4.746149e-05 ; 0.440278 2.236460e-01 1.000000e+00 1.352061e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 576 CA_Lyso_71 CB_Lyso_74 1 2.603460e-03 7.271919e-06 ; 0.375275 2.330198e-01 9.999788e-01 1.128889e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 577 @@ -36993,7 +41353,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_71 CB_Lyso_75 1 2.681608e-02 5.310359e-04 ; 0.520141 3.385374e-01 9.722482e-01 7.971775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 582 CA_Lyso_71 CG1_Lyso_75 1 1.471572e-02 1.653215e-04 ; 0.473251 3.274716e-01 9.310916e-01 1.707347e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 583 CA_Lyso_71 CG2_Lyso_75 1 1.471572e-02 1.653215e-04 ; 0.473251 3.274716e-01 9.310916e-01 1.707347e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 584 - CA_Lyso_71 CA_Lyso_100 1 0.000000e+00 8.262175e-05 ; 0.456833 -8.262175e-05 1.964550e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 556 774 CA_Lyso_71 CB_Lyso_100 1 1.043110e-01 2.968269e-03 ; 0.552538 9.164250e-01 4.884652e-01 7.797865e-03 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 556 775 CA_Lyso_71 CG1_Lyso_100 1 8.384782e-02 1.688334e-03 ; 0.521588 1.041034e+00 2.392822e-01 2.176345e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 556 776 CA_Lyso_71 CG2_Lyso_100 1 1.550844e-02 1.299548e-04 ; 0.450682 4.626836e-01 9.748846e-01 1.207140e-01 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 556 777 @@ -37012,12 +41371,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_71 OD1_Lyso_72 1 0.000000e+00 1.098041e-05 ; 0.386116 -1.098041e-05 8.508616e-02 4.152443e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 557 566 CB_Lyso_71 OD2_Lyso_72 1 0.000000e+00 1.098041e-05 ; 0.386116 -1.098041e-05 8.508616e-02 4.152443e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 557 567 CB_Lyso_71 C_Lyso_72 1 0.000000e+00 4.641602e-05 ; 0.435401 -4.641602e-05 7.813991e-01 8.597589e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 568 + CB_Lyso_71 O_Lyso_72 1 0.000000e+00 4.665908e-06 ; 0.359538 -4.665908e-06 0.000000e+00 4.871032e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 557 569 CB_Lyso_71 N_Lyso_73 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 5.565717e-03 1.920353e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 557 570 CB_Lyso_71 CA_Lyso_73 1 0.000000e+00 5.411625e-05 ; 0.441005 -5.411625e-05 3.877530e-03 2.999662e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 571 + CB_Lyso_71 CB_Lyso_73 1 0.000000e+00 2.192493e-05 ; 0.409020 -2.192493e-05 0.000000e+00 1.362960e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 572 + CB_Lyso_71 C_Lyso_73 1 0.000000e+00 8.338623e-06 ; 0.377362 -8.338623e-06 0.000000e+00 4.181399e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 573 + CB_Lyso_71 O_Lyso_73 1 0.000000e+00 5.069133e-06 ; 0.362030 -5.069133e-06 0.000000e+00 4.715451e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 557 574 CB_Lyso_71 N_Lyso_74 1 0.000000e+00 2.140859e-05 ; 0.408209 -2.140859e-05 1.032460e-02 7.243362e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 557 575 CB_Lyso_71 CA_Lyso_74 1 1.983066e-02 5.499926e-04 ; 0.550178 1.787548e-01 7.904338e-01 2.535228e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 576 CB_Lyso_71 CB_Lyso_74 1 9.403656e-03 1.071214e-04 ; 0.474347 2.063751e-01 9.301113e-01 1.753330e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 577 - CB_Lyso_71 C_Lyso_74 1 0.000000e+00 2.366419e-05 ; 0.411631 -2.366419e-05 7.052500e-06 8.864675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 578 CB_Lyso_71 CA_Lyso_75 1 1.917216e-02 6.676876e-04 ; 0.571457 1.376287e-01 2.036051e-02 1.350593e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 581 CB_Lyso_71 CB_Lyso_75 1 3.025621e-02 8.516991e-04 ; 0.551542 2.687094e-01 6.366094e-01 3.616400e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 582 CB_Lyso_71 CG1_Lyso_75 1 1.348788e-02 1.751007e-04 ; 0.484794 2.597406e-01 7.881124e-01 5.320392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 583 @@ -37041,10 +41403,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_71 CG_Lyso_72 1 0.000000e+00 2.179093e-05 ; 0.408811 -2.179093e-05 6.538909e-02 4.054612e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 565 CG1_Lyso_71 OD1_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 558 566 CG1_Lyso_71 OD2_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 558 567 - CG1_Lyso_71 C_Lyso_72 1 0.000000e+00 7.728309e-06 ; 0.374979 -7.728309e-06 4.801250e-05 4.029418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 568 + CG1_Lyso_71 C_Lyso_72 1 0.000000e+00 4.617755e-06 ; 0.359227 -4.617755e-06 0.000000e+00 2.266717e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 568 + CG1_Lyso_71 O_Lyso_72 1 0.000000e+00 2.765792e-06 ; 0.344206 -2.765792e-06 0.000000e+00 1.601992e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 558 569 + CG1_Lyso_71 N_Lyso_73 1 0.000000e+00 3.107851e-06 ; 0.347567 -3.107851e-06 0.000000e+00 6.257311e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 570 + CG1_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.265521e-05 ; 0.410139 -2.265521e-05 0.000000e+00 1.129692e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 571 + CG1_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.186522e-05 ; 0.388618 -1.186522e-05 0.000000e+00 6.365992e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 572 + CG1_Lyso_71 C_Lyso_73 1 0.000000e+00 3.154289e-06 ; 0.347997 -3.154289e-06 0.000000e+00 2.068821e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 573 + CG1_Lyso_71 O_Lyso_73 1 0.000000e+00 3.661179e-06 ; 0.352345 -3.661179e-06 0.000000e+00 2.533420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 558 574 + CG1_Lyso_71 N_Lyso_74 1 0.000000e+00 1.532888e-06 ; 0.327687 -1.532888e-06 0.000000e+00 7.913222e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 575 CG1_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.662581e-04 ; 0.484245 -1.662581e-04 3.020226e-02 1.444282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 576 CG1_Lyso_71 CB_Lyso_74 1 3.762299e-03 2.656837e-05 ; 0.438011 1.331931e-01 1.357191e-01 1.046044e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 577 - CG1_Lyso_71 N_Lyso_75 1 0.000000e+00 2.779722e-06 ; 0.344350 -2.779722e-06 1.319815e-03 3.536375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 580 CG1_Lyso_71 CA_Lyso_75 1 1.691205e-02 3.305806e-04 ; 0.519015 2.162994e-01 1.060940e-01 1.652277e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 581 CG1_Lyso_71 CB_Lyso_75 1 1.237944e-02 1.432675e-04 ; 0.475599 2.674205e-01 7.268716e-01 4.232840e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 582 CG1_Lyso_71 CG1_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 583 @@ -37054,7 +41422,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_71 CG1_Lyso_100 1 1.930356e-02 1.235562e-04 ; 0.430895 7.539634e-01 5.522849e-01 1.835895e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 558 776 CG1_Lyso_71 CG2_Lyso_100 1 8.777365e-03 2.037918e-05 ; 0.363890 9.451084e-01 8.568548e-01 1.201736e-02 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 558 777 CG1_Lyso_71 CD_Lyso_100 1 5.196703e-03 1.858889e-05 ; 0.391070 3.631970e-01 5.832996e-01 1.131780e-01 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 558 778 - CG1_Lyso_71 CA_Lyso_104 1 0.000000e+00 2.664340e-05 ; 0.415718 -2.664340e-05 4.999500e-04 2.501325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 558 805 CG1_Lyso_71 CB_Lyso_104 1 1.427695e-02 1.239266e-04 ; 0.453337 4.111936e-01 7.330765e-03 2.117075e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 558 806 CG1_Lyso_71 CG_Lyso_104 1 1.398629e-02 8.801782e-05 ; 0.429680 5.556154e-01 1.407087e-02 2.305875e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 558 807 CG1_Lyso_71 CD1_Lyso_104 1 5.750308e-03 1.558757e-05 ; 0.373406 5.303270e-01 3.577634e-02 3.264150e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 558 808 @@ -37069,20 +41436,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_71 CG_Lyso_72 1 0.000000e+00 2.179093e-05 ; 0.408811 -2.179093e-05 6.538909e-02 4.054612e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 565 CG2_Lyso_71 OD1_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 559 566 CG2_Lyso_71 OD2_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 559 567 - CG2_Lyso_71 C_Lyso_72 1 0.000000e+00 7.728309e-06 ; 0.374979 -7.728309e-06 4.801250e-05 4.029418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 568 + CG2_Lyso_71 C_Lyso_72 1 0.000000e+00 4.617755e-06 ; 0.359227 -4.617755e-06 0.000000e+00 2.266717e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 568 + CG2_Lyso_71 O_Lyso_72 1 0.000000e+00 2.765792e-06 ; 0.344206 -2.765792e-06 0.000000e+00 1.601992e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 559 569 + CG2_Lyso_71 N_Lyso_73 1 0.000000e+00 3.107851e-06 ; 0.347567 -3.107851e-06 0.000000e+00 6.257311e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 570 + CG2_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.265521e-05 ; 0.410139 -2.265521e-05 0.000000e+00 1.129692e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 571 + CG2_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.186522e-05 ; 0.388618 -1.186522e-05 0.000000e+00 6.365992e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 572 + CG2_Lyso_71 C_Lyso_73 1 0.000000e+00 3.154289e-06 ; 0.347997 -3.154289e-06 0.000000e+00 2.068821e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 573 + CG2_Lyso_71 O_Lyso_73 1 0.000000e+00 3.661179e-06 ; 0.352345 -3.661179e-06 0.000000e+00 2.533420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 559 574 + CG2_Lyso_71 N_Lyso_74 1 0.000000e+00 1.532888e-06 ; 0.327687 -1.532888e-06 0.000000e+00 7.913222e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 575 CG2_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.662581e-04 ; 0.484245 -1.662581e-04 3.020226e-02 1.444282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 576 CG2_Lyso_71 CB_Lyso_74 1 3.762299e-03 2.656837e-05 ; 0.438011 1.331931e-01 1.357191e-01 1.046044e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 577 - CG2_Lyso_71 N_Lyso_75 1 0.000000e+00 2.779722e-06 ; 0.344350 -2.779722e-06 1.319815e-03 3.536375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 580 CG2_Lyso_71 CA_Lyso_75 1 1.691205e-02 3.305806e-04 ; 0.519015 2.162994e-01 1.060940e-01 1.652277e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 581 CG2_Lyso_71 CB_Lyso_75 1 1.237944e-02 1.432675e-04 ; 0.475599 2.674205e-01 7.268716e-01 4.232840e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 582 - CG2_Lyso_71 CG1_Lyso_75 1 2.488236e-03 1.054509e-05 ; 0.402278 1.467819e-01 6.484978e-02 3.848185e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 583 + CG2_Lyso_71 CG1_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 583 CG2_Lyso_71 CG2_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 584 CG2_Lyso_71 CA_Lyso_100 1 2.205750e-02 4.527509e-04 ; 0.523260 2.686539e-01 3.851840e-03 7.412500e-06 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 774 CG2_Lyso_71 CB_Lyso_100 1 2.895754e-02 3.358007e-04 ; 0.475759 6.242832e-01 6.952826e-01 4.150624e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 775 CG2_Lyso_71 CG1_Lyso_100 1 1.930356e-02 1.235562e-04 ; 0.430895 7.539634e-01 5.522849e-01 1.835895e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 559 776 CG2_Lyso_71 CG2_Lyso_100 1 8.777365e-03 2.037918e-05 ; 0.363890 9.451084e-01 8.568548e-01 1.201736e-02 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 559 777 CG2_Lyso_71 CD_Lyso_100 1 5.196703e-03 1.858889e-05 ; 0.391070 3.631970e-01 5.832996e-01 1.131780e-01 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 559 778 - CG2_Lyso_71 CA_Lyso_104 1 0.000000e+00 2.664340e-05 ; 0.415718 -2.664340e-05 4.999500e-04 2.501325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 805 CG2_Lyso_71 CB_Lyso_104 1 1.427695e-02 1.239266e-04 ; 0.453337 4.111936e-01 7.330765e-03 2.117075e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 559 806 CG2_Lyso_71 CG_Lyso_104 1 1.398629e-02 8.801782e-05 ; 0.429680 5.556154e-01 1.407087e-02 2.305875e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 559 807 CG2_Lyso_71 CD1_Lyso_104 1 5.750308e-03 1.558757e-05 ; 0.373406 5.303270e-01 3.577634e-02 3.264150e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 559 808 @@ -37098,6 +41470,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_71 CA_Lyso_73 1 0.000000e+00 4.468160e-06 ; 0.358243 -4.468160e-06 1.000000e+00 8.946616e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 571 C_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.051532e-05 ; 0.384726 -1.051532e-05 4.148374e-01 2.339254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 572 C_Lyso_71 C_Lyso_73 1 2.763329e-03 1.145330e-05 ; 0.400789 1.666766e-01 9.967197e-01 4.033307e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 560 573 + C_Lyso_71 O_Lyso_73 1 0.000000e+00 5.164208e-07 ; 0.299284 -5.164208e-07 0.000000e+00 3.219555e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 560 574 C_Lyso_71 N_Lyso_74 1 1.336526e-03 1.844865e-06 ; 0.333681 2.420641e-01 9.999923e-01 9.485792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 560 575 C_Lyso_71 CA_Lyso_74 1 3.502782e-03 1.338971e-05 ; 0.395421 2.290842e-01 1.000000e+00 1.217727e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 576 C_Lyso_71 CB_Lyso_74 1 2.671082e-03 7.313145e-06 ; 0.374027 2.438991e-01 9.998367e-01 9.155273e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 577 @@ -37107,11 +41480,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_71 CB_Lyso_75 1 6.526232e-03 3.132159e-05 ; 0.410705 3.399549e-01 9.991328e-01 5.602750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 582 C_Lyso_71 CG1_Lyso_75 1 4.725225e-03 1.650051e-05 ; 0.389504 3.382889e-01 9.676098e-01 9.518250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 583 C_Lyso_71 CG2_Lyso_75 1 4.725225e-03 1.650051e-05 ; 0.389504 3.382889e-01 9.676098e-01 9.518250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 584 - C_Lyso_71 CG1_Lyso_100 1 0.000000e+00 8.725096e-06 ; 0.378789 -8.725096e-06 8.884250e-05 2.861250e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 560 776 C_Lyso_71 CG2_Lyso_100 1 1.728517e-02 1.419436e-04 ; 0.449166 5.262248e-01 5.134455e-02 4.772127e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 560 777 C_Lyso_71 CD_Lyso_100 1 1.160013e-02 8.928050e-05 ; 0.444340 3.767987e-01 3.222023e-02 5.879355e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 560 778 - C_Lyso_71 CD1_Lyso_104 1 0.000000e+00 3.213947e-06 ; 0.348540 -3.213947e-06 2.303675e-04 1.275000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 808 - C_Lyso_71 CD2_Lyso_104 1 0.000000e+00 3.213947e-06 ; 0.348540 -3.213947e-06 2.303675e-04 1.275000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 809 C_Lyso_71 CE1_Lyso_104 1 4.405523e-03 2.761272e-05 ; 0.429390 1.757219e-01 2.596330e-02 1.174404e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 810 C_Lyso_71 CE2_Lyso_104 1 4.405523e-03 2.761272e-05 ; 0.429390 1.757219e-01 2.596330e-02 1.174404e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 811 C_Lyso_71 CZ_Lyso_104 1 0.000000e+00 4.034038e-05 ; 0.430340 -4.034038e-05 2.178314e-02 5.631401e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 812 @@ -37138,7 +41508,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 CG1_Lyso_75 1 9.905667e-04 7.277303e-07 ; 0.300387 3.370831e-01 9.759206e-01 1.487375e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 561 583 O_Lyso_71 CG2_Lyso_75 1 9.905667e-04 7.277303e-07 ; 0.300387 3.370831e-01 9.759206e-01 1.487375e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 561 584 O_Lyso_71 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 586 - O_Lyso_71 N_Lyso_76 1 0.000000e+00 8.120241e-07 ; 0.310788 -8.120241e-07 1.056500e-05 6.014225e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 561 587 O_Lyso_71 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 597 O_Lyso_71 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 601 O_Lyso_71 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 609 @@ -37168,7 +41537,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 762 O_Lyso_71 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 767 O_Lyso_71 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 772 - O_Lyso_71 CB_Lyso_100 1 0.000000e+00 4.625996e-06 ; 0.359281 -4.625996e-06 5.300700e-04 7.530725e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 561 775 O_Lyso_71 CG1_Lyso_100 1 5.683183e-03 3.290107e-05 ; 0.423744 2.454219e-01 4.566520e-03 1.507927e-03 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 561 776 O_Lyso_71 CG2_Lyso_100 1 2.721311e-03 9.738804e-06 ; 0.391100 1.901038e-01 9.389251e-02 3.980060e-02 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 561 777 O_Lyso_71 CD_Lyso_100 1 3.688059e-03 1.149684e-05 ; 0.382205 2.957722e-01 1.457150e-01 3.833330e-02 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 561 778 @@ -37177,9 +41545,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 788 O_Lyso_71 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 796 O_Lyso_71 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 803 - O_Lyso_71 CE1_Lyso_104 1 0.000000e+00 5.367264e-07 ; 0.300248 -5.367264e-07 5.696550e-04 1.558277e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 810 - O_Lyso_71 CE2_Lyso_104 1 0.000000e+00 5.367264e-07 ; 0.300248 -5.367264e-07 5.696550e-04 1.558277e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 811 - O_Lyso_71 CZ_Lyso_104 1 0.000000e+00 1.010019e-06 ; 0.316491 -1.010019e-06 2.458250e-05 4.839735e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 812 + O_Lyso_71 CE1_Lyso_104 1 0.000000e+00 3.262787e-07 ; 0.288049 -3.262787e-07 3.579250e-05 1.371323e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 810 + O_Lyso_71 CE2_Lyso_104 1 0.000000e+00 3.262787e-07 ; 0.288049 -3.262787e-07 3.579250e-05 1.371323e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 811 + O_Lyso_71 CZ_Lyso_104 1 0.000000e+00 5.409489e-07 ; 0.300444 -5.409489e-07 2.458250e-05 4.839735e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 812 O_Lyso_71 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 814 O_Lyso_71 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 820 O_Lyso_71 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 823 @@ -37261,6 +41629,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_72 CA_Lyso_73 1 0.000000e+00 3.658251e-06 ; 0.352322 -3.658251e-06 1.000000e+00 9.998939e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 562 571 N_Lyso_72 CB_Lyso_73 1 0.000000e+00 4.010999e-06 ; 0.355035 -4.010999e-06 3.278127e-01 1.515580e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 562 572 N_Lyso_72 C_Lyso_73 1 2.998641e-03 1.499342e-05 ; 0.413520 1.499299e-01 4.109663e-01 2.295337e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 562 573 + N_Lyso_72 O_Lyso_73 1 0.000000e+00 1.808091e-07 ; 0.274222 -1.808091e-07 0.000000e+00 1.045023e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 562 574 N_Lyso_72 N_Lyso_74 1 3.721771e-03 1.178896e-05 ; 0.383225 2.937404e-01 7.900266e-01 2.772435e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 562 575 N_Lyso_72 CA_Lyso_74 1 1.324531e-02 1.374166e-04 ; 0.467014 3.191723e-01 7.070547e-01 1.521035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 562 576 N_Lyso_72 CB_Lyso_74 1 3.686922e-03 2.630028e-05 ; 0.438749 1.292134e-01 1.731660e-02 9.198275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 562 577 @@ -37276,6 +41645,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_72 CA_Lyso_74 1 0.000000e+00 2.742880e-05 ; 0.416726 -2.742880e-05 9.999798e-01 4.408559e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 576 CA_Lyso_72 CB_Lyso_74 1 6.213189e-03 1.182823e-04 ; 0.516735 8.159230e-02 5.835868e-01 1.214062e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 563 577 CA_Lyso_72 C_Lyso_74 1 9.886278e-03 1.310740e-04 ; 0.486498 1.864185e-01 7.723663e-01 2.137612e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 563 578 + CA_Lyso_72 O_Lyso_74 1 0.000000e+00 2.494443e-06 ; 0.341257 -2.494443e-06 0.000000e+00 2.829069e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 563 579 CA_Lyso_72 N_Lyso_75 1 5.674202e-03 2.688164e-05 ; 0.409819 2.994290e-01 9.999090e-01 3.145147e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 563 580 CA_Lyso_72 CA_Lyso_75 1 8.718429e-03 7.946082e-05 ; 0.457038 2.391462e-01 9.999934e-01 1.003366e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 581 CA_Lyso_72 CB_Lyso_75 1 3.706661e-03 1.577756e-05 ; 0.402571 2.177038e-01 9.999551e-01 1.515778e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 582 @@ -37294,11 +41664,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.770469e-05 ; 0.417074 -2.770469e-05 1.000000e+00 9.999990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 571 CB_Lyso_72 CB_Lyso_73 1 0.000000e+00 1.483163e-05 ; 0.395912 -1.483163e-05 8.862270e-01 3.842813e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 572 CB_Lyso_72 C_Lyso_73 1 0.000000e+00 8.808797e-05 ; 0.459279 -8.808797e-05 3.616949e-02 5.850427e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 564 573 + CB_Lyso_72 N_Lyso_74 1 0.000000e+00 3.496046e-06 ; 0.350993 -3.496046e-06 0.000000e+00 1.409612e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 564 575 + CB_Lyso_72 CA_Lyso_74 1 0.000000e+00 2.839243e-05 ; 0.417927 -2.839243e-05 0.000000e+00 1.661777e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 576 + CB_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.005354e-05 ; 0.383289 -1.005354e-05 0.000000e+00 8.294134e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 577 + CB_Lyso_72 C_Lyso_74 1 0.000000e+00 3.710727e-06 ; 0.352740 -3.710727e-06 0.000000e+00 2.475902e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 564 578 + CB_Lyso_72 O_Lyso_74 1 0.000000e+00 4.009458e-06 ; 0.355024 -4.009458e-06 0.000000e+00 3.250013e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 564 579 + CB_Lyso_72 N_Lyso_75 1 0.000000e+00 4.216808e-06 ; 0.356518 -4.216808e-06 0.000000e+00 3.772035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 564 580 CB_Lyso_72 CA_Lyso_75 1 0.000000e+00 1.015923e-04 ; 0.464770 -1.015923e-04 3.749778e-02 1.583964e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 581 CB_Lyso_72 CB_Lyso_75 1 1.337480e-02 2.273048e-04 ; 0.507053 1.967460e-01 7.336085e-01 1.664421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 582 CB_Lyso_72 CG1_Lyso_75 1 0.000000e+00 1.227372e-04 ; 0.472151 -1.227372e-04 2.842009e-02 1.179090e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 583 CB_Lyso_72 CG2_Lyso_75 1 0.000000e+00 1.227372e-04 ; 0.472151 -1.227372e-04 2.842009e-02 1.179090e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 584 - CB_Lyso_72 CA_Lyso_76 1 0.000000e+00 6.356598e-05 ; 0.446960 -6.356598e-05 2.102500e-06 1.125265e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 588 + CB_Lyso_72 O_Lyso_75 1 0.000000e+00 2.060088e-06 ; 0.335859 -2.060088e-06 0.000000e+00 1.664417e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 564 586 CB_Lyso_72 CB_Lyso_76 1 7.120430e-03 1.172881e-04 ; 0.504419 1.080683e-01 1.152799e-02 1.285118e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 589 CB_Lyso_72 CG_Lyso_76 1 1.238732e-02 1.654352e-04 ; 0.487089 2.318821e-01 2.548338e-01 2.940527e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 590 CB_Lyso_72 CD_Lyso_76 1 8.383695e-03 7.858190e-05 ; 0.459178 2.236086e-01 2.787144e-01 3.771107e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 591 @@ -37310,11 +41686,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_72 N_Lyso_73 1 0.000000e+00 4.689781e-06 ; 0.359691 -4.689781e-06 8.480373e-01 7.663224e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 565 570 CG_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.039961e-05 ; 0.406570 -2.039961e-05 5.918554e-01 3.470518e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 571 CG_Lyso_72 CB_Lyso_73 1 0.000000e+00 5.030262e-05 ; 0.438328 -5.030262e-05 5.567885e-03 3.840539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 572 - CG_Lyso_72 CA_Lyso_75 1 0.000000e+00 2.232587e-05 ; 0.409638 -2.232587e-05 2.888750e-05 3.017492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 581 + CG_Lyso_72 C_Lyso_73 1 0.000000e+00 1.947774e-06 ; 0.334294 -1.947774e-06 0.000000e+00 1.008391e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 565 573 + CG_Lyso_72 O_Lyso_73 1 0.000000e+00 7.388168e-07 ; 0.308351 -7.388168e-07 0.000000e+00 7.323501e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 565 574 + CG_Lyso_72 N_Lyso_74 1 0.000000e+00 1.014043e-06 ; 0.316595 -1.014043e-06 0.000000e+00 2.991608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 565 575 + CG_Lyso_72 CA_Lyso_74 1 0.000000e+00 8.873245e-06 ; 0.379321 -8.873245e-06 0.000000e+00 4.196239e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 576 + CG_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.974029e-06 ; 0.354761 -3.974029e-06 0.000000e+00 3.015641e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 577 + CG_Lyso_72 C_Lyso_74 1 0.000000e+00 2.970243e-06 ; 0.346258 -2.970243e-06 0.000000e+00 3.673077e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 565 578 + CG_Lyso_72 O_Lyso_74 1 0.000000e+00 4.192385e-07 ; 0.294129 -4.192385e-07 0.000000e+00 8.390275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 565 579 + CG_Lyso_72 CA_Lyso_75 1 0.000000e+00 1.452646e-05 ; 0.395227 -1.452646e-05 2.888750e-05 3.017492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 581 CG_Lyso_72 CB_Lyso_75 1 6.363649e-03 8.014958e-05 ; 0.482354 1.263139e-01 7.186746e-02 6.323105e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 582 CG_Lyso_72 CG1_Lyso_75 1 0.000000e+00 2.357966e-05 ; 0.411508 -2.357966e-05 1.846479e-02 8.255010e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 583 CG_Lyso_72 CG2_Lyso_75 1 0.000000e+00 2.357966e-05 ; 0.411508 -2.357966e-05 1.846479e-02 8.255010e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 584 - CG_Lyso_72 CA_Lyso_76 1 0.000000e+00 1.501783e-05 ; 0.396324 -1.501783e-05 5.378275e-04 4.109925e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 588 CG_Lyso_72 CB_Lyso_76 1 7.538649e-03 7.197665e-05 ; 0.460592 1.973946e-01 6.430593e-02 9.955500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 589 CG_Lyso_72 CG_Lyso_76 1 4.727213e-03 2.086979e-05 ; 0.405028 2.676902e-01 3.459774e-01 2.004327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 590 CG_Lyso_72 CD_Lyso_76 1 2.179351e-03 4.793187e-06 ; 0.360620 2.477251e-01 3.582497e-01 3.047572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 591 @@ -37329,14 +41711,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_72 N_Lyso_73 1 0.000000e+00 2.842540e-06 ; 0.344992 -2.842540e-06 2.656929e-01 1.786668e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 566 570 OD1_Lyso_72 CA_Lyso_73 1 0.000000e+00 7.746782e-06 ; 0.375054 -7.746782e-06 2.288382e-01 1.384369e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 571 OD1_Lyso_72 CB_Lyso_73 1 0.000000e+00 7.687846e-07 ; 0.309374 -7.687846e-07 4.542672e-03 1.673748e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 572 - OD1_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 574 - OD1_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 579 - OD1_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.448479e-06 ; 0.358111 -4.448479e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 581 + OD1_Lyso_72 C_Lyso_73 1 0.000000e+00 4.718880e-07 ; 0.297043 -4.718880e-07 0.000000e+00 3.902343e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 566 573 + OD1_Lyso_72 O_Lyso_73 1 0.000000e+00 8.864631e-06 ; 0.379290 -8.864631e-06 0.000000e+00 1.119521e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 574 + OD1_Lyso_72 N_Lyso_74 1 0.000000e+00 6.466313e-07 ; 0.304945 -6.466313e-07 0.000000e+00 1.742338e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 566 575 + OD1_Lyso_72 CA_Lyso_74 1 0.000000e+00 3.302777e-06 ; 0.349333 -3.302777e-06 0.000000e+00 2.527465e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 576 + OD1_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.120102e-06 ; 0.347681 -3.120102e-06 0.000000e+00 2.031682e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 577 + OD1_Lyso_72 C_Lyso_74 1 0.000000e+00 7.355719e-07 ; 0.308237 -7.355719e-07 0.000000e+00 2.751060e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 566 578 + OD1_Lyso_72 O_Lyso_74 1 0.000000e+00 7.105957e-06 ; 0.372365 -7.105957e-06 0.000000e+00 1.882885e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 579 + OD1_Lyso_72 CA_Lyso_75 1 0.000000e+00 3.484319e-06 ; 0.350894 -3.484319e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 581 OD1_Lyso_72 CB_Lyso_75 1 2.223256e-03 1.012285e-05 ; 0.407117 1.220721e-01 3.566622e-02 3.404900e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 582 OD1_Lyso_72 CG1_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 583 OD1_Lyso_72 CG2_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 584 - OD1_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 586 - OD1_Lyso_72 CA_Lyso_76 1 0.000000e+00 4.303966e-06 ; 0.357127 -4.303966e-06 2.305475e-04 1.801400e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 588 + OD1_Lyso_72 O_Lyso_75 1 0.000000e+00 2.441012e-06 ; 0.340641 -2.441012e-06 0.000000e+00 1.490407e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 586 OD1_Lyso_72 CB_Lyso_76 1 2.290702e-03 9.747359e-06 ; 0.402550 1.345830e-01 1.920152e-02 7.398350e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 589 OD1_Lyso_72 CG_Lyso_76 1 1.914750e-03 3.446351e-06 ; 0.348772 2.659528e-01 2.405415e-01 1.369697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 590 OD1_Lyso_72 CD_Lyso_76 1 8.669403e-04 7.490732e-07 ; 0.308619 2.508384e-01 2.858417e-01 2.290212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 591 @@ -37460,14 +41846,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_72 N_Lyso_73 1 0.000000e+00 2.842540e-06 ; 0.344992 -2.842540e-06 2.656929e-01 1.786668e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 567 570 OD2_Lyso_72 CA_Lyso_73 1 0.000000e+00 7.746782e-06 ; 0.375054 -7.746782e-06 2.288382e-01 1.384369e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 571 OD2_Lyso_72 CB_Lyso_73 1 0.000000e+00 7.687846e-07 ; 0.309374 -7.687846e-07 4.542672e-03 1.673748e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 572 - OD2_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 574 - OD2_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 579 - OD2_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.448479e-06 ; 0.358111 -4.448479e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 581 + OD2_Lyso_72 C_Lyso_73 1 0.000000e+00 4.718880e-07 ; 0.297043 -4.718880e-07 0.000000e+00 3.902343e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 567 573 + OD2_Lyso_72 O_Lyso_73 1 0.000000e+00 8.864631e-06 ; 0.379290 -8.864631e-06 0.000000e+00 1.119521e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 574 + OD2_Lyso_72 N_Lyso_74 1 0.000000e+00 6.466313e-07 ; 0.304945 -6.466313e-07 0.000000e+00 1.742338e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 567 575 + OD2_Lyso_72 CA_Lyso_74 1 0.000000e+00 3.302777e-06 ; 0.349333 -3.302777e-06 0.000000e+00 2.527465e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 576 + OD2_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.120102e-06 ; 0.347681 -3.120102e-06 0.000000e+00 2.031682e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 577 + OD2_Lyso_72 C_Lyso_74 1 0.000000e+00 7.355719e-07 ; 0.308237 -7.355719e-07 0.000000e+00 2.751060e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 567 578 + OD2_Lyso_72 O_Lyso_74 1 0.000000e+00 7.105957e-06 ; 0.372365 -7.105957e-06 0.000000e+00 1.882885e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 579 + OD2_Lyso_72 CA_Lyso_75 1 0.000000e+00 3.484319e-06 ; 0.350894 -3.484319e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 581 OD2_Lyso_72 CB_Lyso_75 1 2.223256e-03 1.012285e-05 ; 0.407117 1.220721e-01 3.566622e-02 3.404900e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 582 OD2_Lyso_72 CG1_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 583 OD2_Lyso_72 CG2_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 584 - OD2_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 586 - OD2_Lyso_72 CA_Lyso_76 1 0.000000e+00 4.303966e-06 ; 0.357127 -4.303966e-06 2.305475e-04 1.801400e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 588 + OD2_Lyso_72 O_Lyso_75 1 0.000000e+00 2.441012e-06 ; 0.340641 -2.441012e-06 0.000000e+00 1.490407e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 586 OD2_Lyso_72 CB_Lyso_76 1 2.290702e-03 9.747359e-06 ; 0.402550 1.345830e-01 1.920152e-02 7.398350e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 589 OD2_Lyso_72 CG_Lyso_76 1 1.914750e-03 3.446351e-06 ; 0.348772 2.659528e-01 2.405415e-01 1.369697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 590 OD2_Lyso_72 CD_Lyso_76 1 8.669403e-04 7.490732e-07 ; 0.308619 2.508384e-01 2.858417e-01 2.290212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 591 @@ -37590,6 +41980,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_72 CA_Lyso_74 1 0.000000e+00 5.268666e-06 ; 0.363197 -5.268666e-06 9.999958e-01 7.480085e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 576 C_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.147295e-05 ; 0.387531 -1.147295e-05 2.461105e-01 1.668045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 568 577 C_Lyso_72 C_Lyso_74 1 3.387438e-03 1.601605e-05 ; 0.409682 1.791131e-01 9.736158e-01 3.101307e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 568 578 + C_Lyso_72 O_Lyso_74 1 0.000000e+00 5.107960e-07 ; 0.299011 -5.107960e-07 0.000000e+00 2.635401e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 568 579 C_Lyso_72 N_Lyso_75 1 1.996852e-03 3.601514e-06 ; 0.348891 2.767876e-01 9.997758e-01 4.861790e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 568 580 C_Lyso_72 CA_Lyso_75 1 5.049644e-03 2.370612e-05 ; 0.409198 2.689064e-01 9.999920e-01 5.659182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 581 C_Lyso_72 CB_Lyso_75 1 3.793739e-03 1.456477e-05 ; 0.395706 2.470424e-01 1.000000e+00 8.619330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 582 @@ -37611,7 +42002,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_72 O_Lyso_73 1 0.000000e+00 3.241947e-06 ; 0.348793 -3.241947e-06 9.999837e-01 8.624380e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 569 574 O_Lyso_72 N_Lyso_74 1 0.000000e+00 2.635531e-06 ; 0.342825 -2.635531e-06 9.996739e-01 5.985327e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 575 O_Lyso_72 CA_Lyso_74 1 0.000000e+00 6.027370e-06 ; 0.367291 -6.027370e-06 9.984884e-01 4.647073e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 569 576 - O_Lyso_72 CB_Lyso_74 1 0.000000e+00 2.030001e-06 ; 0.335448 -2.030001e-06 5.262450e-04 1.711488e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 569 577 + O_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.798455e-06 ; 0.332079 -1.798455e-06 5.262450e-04 1.711488e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 569 577 O_Lyso_72 C_Lyso_74 1 1.699266e-03 3.765869e-06 ; 0.361078 1.916891e-01 8.965763e-01 2.242059e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 569 578 O_Lyso_72 O_Lyso_74 1 2.108886e-03 1.332280e-05 ; 0.429956 8.345465e-02 3.875510e-01 7.778587e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 569 579 O_Lyso_72 N_Lyso_75 1 6.162411e-04 3.745105e-07 ; 0.291040 2.534997e-01 9.982183e-01 7.598637e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 580 @@ -37631,7 +42022,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_72 NH1_Lyso_76 1 8.471586e-04 6.329249e-07 ; 0.301230 2.834766e-01 3.370046e-01 3.429100e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 594 O_Lyso_72 NH2_Lyso_76 1 8.471586e-04 6.329249e-07 ; 0.301230 2.834766e-01 3.370046e-01 3.429100e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 595 O_Lyso_72 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 597 - O_Lyso_72 N_Lyso_77 1 0.000000e+00 7.377465e-07 ; 0.308313 -7.377465e-07 4.288750e-05 1.975000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 598 O_Lyso_72 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 601 O_Lyso_72 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 609 O_Lyso_72 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 617 @@ -37744,6 +42134,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_73 CA_Lyso_74 1 0.000000e+00 4.914998e-06 ; 0.361100 -4.914998e-06 9.999950e-01 9.999377e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 576 N_Lyso_73 CB_Lyso_74 1 0.000000e+00 4.659334e-06 ; 0.359496 -4.659334e-06 2.627323e-01 2.044158e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 570 577 N_Lyso_73 C_Lyso_74 1 2.299156e-03 1.166158e-05 ; 0.414507 1.133233e-01 3.123748e-01 3.528874e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 570 578 + N_Lyso_73 O_Lyso_74 1 0.000000e+00 2.129820e-07 ; 0.277990 -2.129820e-07 0.000000e+00 1.534777e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 570 579 N_Lyso_73 N_Lyso_75 1 3.318722e-03 1.139333e-05 ; 0.388401 2.416747e-01 5.382756e-01 5.144415e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 570 580 N_Lyso_73 CA_Lyso_75 1 1.213932e-02 1.310993e-04 ; 0.470148 2.810142e-01 4.803753e-01 2.153540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 581 N_Lyso_73 CB_Lyso_75 1 9.511310e-03 1.027063e-04 ; 0.470139 2.202032e-01 2.216640e-01 3.202310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 582 @@ -37767,6 +42158,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_73 CG1_Lyso_75 1 0.000000e+00 2.741377e-04 ; 0.504852 -2.741377e-04 2.060121e-02 1.769336e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 583 CA_Lyso_73 CG2_Lyso_75 1 0.000000e+00 2.741377e-04 ; 0.504852 -2.741377e-04 2.060121e-02 1.769336e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 584 CA_Lyso_73 C_Lyso_75 1 8.654848e-03 1.110142e-04 ; 0.483823 1.686864e-01 8.175456e-01 3.182762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 585 + CA_Lyso_73 O_Lyso_75 1 0.000000e+00 2.797803e-06 ; 0.344536 -2.797803e-06 0.000000e+00 4.200012e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 571 586 CA_Lyso_73 N_Lyso_76 1 4.715284e-03 1.990693e-05 ; 0.402022 2.792232e-01 1.000000e+00 4.640232e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 587 CA_Lyso_73 CA_Lyso_76 1 6.901133e-03 5.300417e-05 ; 0.444186 2.246316e-01 1.000000e+00 1.326661e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 571 588 CA_Lyso_73 CB_Lyso_76 1 2.790790e-03 7.917203e-06 ; 0.376248 2.459363e-01 9.999899e-01 8.804665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 571 589 @@ -37777,14 +42169,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_73 NH1_Lyso_76 1 8.054992e-04 6.716010e-07 ; 0.306790 2.415232e-01 7.486118e-01 7.175525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 594 CA_Lyso_73 NH2_Lyso_76 1 8.054992e-04 6.716010e-07 ; 0.306790 2.415232e-01 7.486118e-01 7.175525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 595 CA_Lyso_73 C_Lyso_76 1 1.697182e-02 2.302650e-04 ; 0.488371 3.127295e-01 5.916990e-01 1.315385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 596 + CA_Lyso_73 O_Lyso_76 1 0.000000e+00 4.385718e-06 ; 0.357687 -4.385718e-06 0.000000e+00 2.077262e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 571 597 CA_Lyso_73 N_Lyso_77 1 1.178941e-02 1.043807e-04 ; 0.454836 3.328922e-01 8.721690e-01 5.796175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 598 CA_Lyso_73 CA_Lyso_77 1 2.432498e-02 5.516268e-04 ; 0.532025 2.681636e-01 3.223907e-01 1.850747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 571 599 - CA_Lyso_73 CZ_Lyso_80 1 0.000000e+00 1.323798e-05 ; 0.392180 -1.323798e-05 1.312540e-03 4.432675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 624 + CA_Lyso_73 CD_Lyso_78 1 0.000000e+00 2.531209e-05 ; 0.413946 -2.531209e-05 0.000000e+00 2.223592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 607 + CA_Lyso_73 CD1_Lyso_79 1 0.000000e+00 2.453914e-05 ; 0.412878 -2.453914e-05 0.000000e+00 1.796942e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 614 + CA_Lyso_73 CD2_Lyso_79 1 0.000000e+00 2.453914e-05 ; 0.412878 -2.453914e-05 0.000000e+00 1.796942e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 615 CA_Lyso_73 NH1_Lyso_80 1 3.765761e-03 3.574576e-05 ; 0.460146 9.917928e-02 9.715562e-03 7.175650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 625 CA_Lyso_73 NH2_Lyso_80 1 3.765761e-03 3.574576e-05 ; 0.460146 9.917928e-02 9.715562e-03 7.175650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 626 CB_Lyso_73 CA_Lyso_74 1 0.000000e+00 2.510990e-05 ; 0.413670 -2.510990e-05 9.999945e-01 9.999970e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 576 CB_Lyso_73 CB_Lyso_74 1 0.000000e+00 1.468110e-05 ; 0.395576 -1.468110e-05 5.080013e-01 2.684489e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 577 - CB_Lyso_73 C_Lyso_74 1 0.000000e+00 4.871353e-06 ; 0.360831 -4.871353e-06 1.061563e-03 4.863212e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 578 + CB_Lyso_73 C_Lyso_74 1 0.000000e+00 4.650658e-06 ; 0.359440 -4.650658e-06 1.061563e-03 4.863212e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 578 + CB_Lyso_73 O_Lyso_74 1 0.000000e+00 1.485910e-06 ; 0.326838 -1.485910e-06 0.000000e+00 2.296627e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 579 + CB_Lyso_73 N_Lyso_75 1 0.000000e+00 2.472234e-06 ; 0.341002 -2.472234e-06 0.000000e+00 1.322716e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 580 + CB_Lyso_73 CA_Lyso_75 1 0.000000e+00 1.987212e-05 ; 0.405683 -1.987212e-05 0.000000e+00 1.379709e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 581 + CB_Lyso_73 CB_Lyso_75 1 0.000000e+00 2.161029e-05 ; 0.408528 -2.161029e-05 0.000000e+00 1.163806e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 582 + CB_Lyso_73 CG1_Lyso_75 1 0.000000e+00 1.417470e-05 ; 0.394421 -1.417470e-05 0.000000e+00 9.922353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 583 + CB_Lyso_73 CG2_Lyso_75 1 0.000000e+00 1.417470e-05 ; 0.394421 -1.417470e-05 0.000000e+00 9.922353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 584 + CB_Lyso_73 C_Lyso_75 1 0.000000e+00 2.762671e-06 ; 0.344173 -2.762671e-06 0.000000e+00 2.651557e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 585 + CB_Lyso_73 O_Lyso_75 1 0.000000e+00 2.815567e-06 ; 0.344718 -2.815567e-06 0.000000e+00 4.147151e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 586 + CB_Lyso_73 N_Lyso_76 1 0.000000e+00 3.101525e-06 ; 0.347508 -3.101525e-06 0.000000e+00 3.389207e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 587 CB_Lyso_73 CA_Lyso_76 1 0.000000e+00 1.409251e-04 ; 0.477620 -1.409251e-04 4.133166e-02 1.412645e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 588 CB_Lyso_73 CB_Lyso_76 1 9.100911e-03 1.004203e-04 ; 0.471834 2.061998e-01 5.101610e-01 9.649417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 589 CB_Lyso_73 CG_Lyso_76 1 2.899869e-03 2.353053e-05 ; 0.448273 8.934395e-02 6.032859e-02 1.081131e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 590 @@ -37793,15 +42197,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_73 CZ_Lyso_76 1 2.160447e-03 4.839903e-06 ; 0.361728 2.410963e-01 7.072505e-01 6.835000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 593 CB_Lyso_73 NH1_Lyso_76 1 8.321792e-04 7.668521e-07 ; 0.311948 2.257678e-01 6.823859e-01 8.857162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 594 CB_Lyso_73 NH2_Lyso_76 1 8.321792e-04 7.668521e-07 ; 0.311948 2.257678e-01 6.823859e-01 8.857162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 595 - CB_Lyso_73 NH1_Lyso_80 1 0.000000e+00 3.281054e-06 ; 0.349141 -3.281054e-06 3.991975e-04 1.174172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 625 - CB_Lyso_73 NH2_Lyso_80 1 0.000000e+00 3.281054e-06 ; 0.349141 -3.281054e-06 3.991975e-04 1.174172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 626 + CB_Lyso_73 C_Lyso_76 1 0.000000e+00 5.025640e-06 ; 0.361770 -5.025640e-06 0.000000e+00 2.181250e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 596 + CB_Lyso_73 O_Lyso_76 1 0.000000e+00 1.653367e-06 ; 0.329760 -1.653367e-06 0.000000e+00 2.759512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 597 + CB_Lyso_73 CA_Lyso_77 1 0.000000e+00 1.248921e-05 ; 0.390281 -1.248921e-05 0.000000e+00 2.498805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 599 + CB_Lyso_73 CG1_Lyso_78 1 0.000000e+00 1.173321e-05 ; 0.388256 -1.173321e-05 0.000000e+00 1.626537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 605 + CB_Lyso_73 CD_Lyso_78 1 0.000000e+00 9.417499e-06 ; 0.381207 -9.417499e-06 0.000000e+00 2.693587e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 607 + CB_Lyso_73 CG_Lyso_79 1 0.000000e+00 2.488608e-05 ; 0.413361 -2.488608e-05 0.000000e+00 1.977252e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 613 + CB_Lyso_73 CD1_Lyso_79 1 0.000000e+00 9.188600e-06 ; 0.380427 -9.188600e-06 0.000000e+00 2.262902e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 614 + CB_Lyso_73 CD2_Lyso_79 1 0.000000e+00 9.188600e-06 ; 0.380427 -9.188600e-06 0.000000e+00 2.262902e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 615 C_Lyso_73 O_Lyso_74 1 0.000000e+00 4.718337e-06 ; 0.359873 -4.718337e-06 1.000000e+00 8.581857e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 573 579 C_Lyso_73 N_Lyso_75 1 0.000000e+00 1.580149e-06 ; 0.328517 -1.580149e-06 1.000000e+00 9.261456e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 573 580 C_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.316823e-06 ; 0.363472 -5.316823e-06 1.000000e+00 7.502625e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 581 C_Lyso_73 CB_Lyso_75 1 0.000000e+00 2.327840e-05 ; 0.411067 -2.327840e-05 8.858367e-01 2.852495e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 582 - C_Lyso_73 CG1_Lyso_75 1 0.000000e+00 4.513800e-06 ; 0.358546 -4.513800e-06 2.129945e-03 1.759893e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 583 - C_Lyso_73 CG2_Lyso_75 1 0.000000e+00 4.513800e-06 ; 0.358546 -4.513800e-06 2.129945e-03 1.759893e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 584 + C_Lyso_73 CG1_Lyso_75 1 0.000000e+00 4.078347e-06 ; 0.355528 -4.078347e-06 1.790000e-06 1.087149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 583 + C_Lyso_73 CG2_Lyso_75 1 0.000000e+00 4.078347e-06 ; 0.355528 -4.078347e-06 1.790000e-06 1.087149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 584 C_Lyso_73 C_Lyso_75 1 2.856241e-03 1.293015e-05 ; 0.406726 1.577343e-01 9.789045e-01 4.704997e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 573 585 + C_Lyso_73 O_Lyso_75 1 0.000000e+00 5.461544e-07 ; 0.300684 -5.461544e-07 0.000000e+00 3.871064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 573 586 C_Lyso_73 N_Lyso_76 1 1.725508e-03 2.761433e-06 ; 0.342008 2.695500e-01 9.999476e-01 5.589275e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 573 587 C_Lyso_73 CA_Lyso_76 1 4.145416e-03 1.675671e-05 ; 0.399120 2.563820e-01 1.000000e+00 7.201497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 588 C_Lyso_73 CB_Lyso_76 1 3.097978e-03 8.358091e-06 ; 0.373111 2.870712e-01 9.990582e-01 3.986065e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 573 589 @@ -37821,6 +42232,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 N_Lyso_75 1 0.000000e+00 2.804465e-06 ; 0.344604 -2.804465e-06 9.992619e-01 5.960991e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 580 O_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.563678e-06 ; 0.364849 -5.563678e-06 9.946064e-01 4.509966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 574 581 O_Lyso_73 CB_Lyso_75 1 0.000000e+00 6.624380e-05 ; 0.448500 -6.624380e-05 2.123325e-02 2.337539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 574 582 + O_Lyso_73 CG1_Lyso_75 1 0.000000e+00 2.889104e-06 ; 0.345459 -2.889104e-06 0.000000e+00 1.195322e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 583 + O_Lyso_73 CG2_Lyso_75 1 0.000000e+00 2.889104e-06 ; 0.345459 -2.889104e-06 0.000000e+00 1.195322e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 584 O_Lyso_73 C_Lyso_75 1 1.619420e-03 3.676882e-06 ; 0.362538 1.783114e-01 8.887156e-01 2.874877e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 585 O_Lyso_73 O_Lyso_75 1 2.054154e-03 1.299915e-05 ; 0.430078 8.115044e-02 4.280268e-01 8.980469e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 574 586 O_Lyso_73 N_Lyso_76 1 6.134048e-04 3.579089e-07 ; 0.289071 2.628221e-01 9.959689e-01 6.336495e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 587 @@ -37836,7 +42249,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 O_Lyso_76 1 5.966862e-03 3.822904e-05 ; 0.430964 2.328298e-01 5.831582e-01 6.607455e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 574 597 O_Lyso_73 N_Lyso_77 1 3.940596e-04 1.141804e-07 ; 0.257240 3.399947e-01 9.998979e-01 8.586875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 598 O_Lyso_73 CA_Lyso_77 1 1.904882e-03 2.755508e-06 ; 0.336296 3.292110e-01 9.988964e-01 1.771387e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 574 599 - O_Lyso_73 C_Lyso_77 1 0.000000e+00 1.026550e-06 ; 0.316919 -1.026550e-06 2.970175e-04 2.491325e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 600 O_Lyso_73 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 601 O_Lyso_73 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 609 O_Lyso_73 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 617 @@ -37872,15 +42284,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 785 O_Lyso_73 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 788 O_Lyso_73 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 796 - O_Lyso_73 CG1_Lyso_103 1 0.000000e+00 1.563617e-06 ; 0.328229 -1.563617e-06 1.111690e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 800 - O_Lyso_73 CG2_Lyso_103 1 0.000000e+00 1.563617e-06 ; 0.328229 -1.563617e-06 1.111690e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 801 O_Lyso_73 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 803 O_Lyso_73 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 814 O_Lyso_73 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 820 O_Lyso_73 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 823 O_Lyso_73 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 831 O_Lyso_73 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 835 - O_Lyso_73 CD_Lyso_108 1 0.000000e+00 1.073683e-06 ; 0.318107 -1.073683e-06 2.045650e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 840 O_Lyso_73 OE1_Lyso_108 1 2.418532e-03 6.391172e-06 ; 0.371825 2.288037e-01 1.176890e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 574 841 O_Lyso_73 OE2_Lyso_108 1 2.418532e-03 6.391172e-06 ; 0.371825 2.288037e-01 1.176890e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 574 842 O_Lyso_73 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 844 @@ -37954,25 +42363,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 574 1284 N_Lyso_74 CA_Lyso_75 1 0.000000e+00 5.004245e-06 ; 0.361641 -5.004245e-06 1.000000e+00 9.998919e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 581 N_Lyso_74 CB_Lyso_75 1 0.000000e+00 1.288193e-05 ; 0.391290 -1.288193e-05 9.641403e-01 3.500953e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 582 - N_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.653830e-06 ; 0.343023 -2.653830e-06 9.393525e-04 1.854242e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 583 - N_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.653830e-06 ; 0.343023 -2.653830e-06 9.393525e-04 1.854242e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 584 + N_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.041140e-06 ; 0.335601 -2.041140e-06 1.133950e-04 9.192674e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 583 + N_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.041140e-06 ; 0.335601 -2.041140e-06 1.133950e-04 9.192674e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 584 N_Lyso_74 C_Lyso_75 1 2.272694e-03 1.120489e-05 ; 0.412551 1.152429e-01 4.398376e-01 4.788621e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 585 + N_Lyso_74 O_Lyso_75 1 0.000000e+00 2.251869e-07 ; 0.279283 -2.251869e-07 0.000000e+00 1.884018e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 575 586 N_Lyso_74 N_Lyso_76 1 3.241110e-03 1.035655e-05 ; 0.383784 2.535785e-01 7.197534e-01 5.470607e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 575 587 N_Lyso_74 CA_Lyso_76 1 1.174013e-02 1.190895e-04 ; 0.465265 2.893423e-01 7.258649e-01 2.772235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 588 N_Lyso_74 CB_Lyso_76 1 6.985429e-03 5.393372e-05 ; 0.444574 2.261860e-01 1.119077e-01 6.558650e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 589 N_Lyso_74 CG_Lyso_76 1 2.318859e-03 1.785463e-05 ; 0.444371 7.529011e-02 8.397475e-03 1.972202e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 590 N_Lyso_74 N_Lyso_77 1 2.678418e-03 1.040810e-05 ; 0.396505 1.723159e-01 3.968883e-02 1.572425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 575 598 N_Lyso_74 CA_Lyso_77 1 2.436007e-03 1.972021e-05 ; 0.448097 7.522907e-02 6.127972e-03 5.214800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 599 - N_Lyso_74 CD_Lyso_100 1 0.000000e+00 3.133049e-06 ; 0.347801 -3.133049e-06 5.682050e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 778 - N_Lyso_74 CB_Lyso_103 1 0.000000e+00 8.038935e-06 ; 0.376212 -8.038935e-06 9.651750e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 799 N_Lyso_74 CG1_Lyso_103 1 3.882892e-03 2.321488e-05 ; 0.426025 1.623620e-01 3.277056e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 800 N_Lyso_74 CG2_Lyso_103 1 3.882892e-03 2.321488e-05 ; 0.426025 1.623620e-01 3.277056e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 801 - N_Lyso_74 CA_Lyso_104 1 0.000000e+00 8.455232e-06 ; 0.377799 -8.455232e-06 6.736800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 805 - N_Lyso_74 CE1_Lyso_104 1 0.000000e+00 1.989002e-06 ; 0.334878 -1.989002e-06 1.789350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 810 - N_Lyso_74 CE2_Lyso_104 1 0.000000e+00 1.989002e-06 ; 0.334878 -1.989002e-06 1.789350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 811 - N_Lyso_74 CZ_Lyso_104 1 0.000000e+00 3.476083e-06 ; 0.350825 -3.476083e-06 2.825000e-07 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 812 - N_Lyso_74 OE1_Lyso_108 1 0.000000e+00 3.911961e-07 ; 0.292437 -3.911961e-07 1.377040e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 575 841 - N_Lyso_74 OE2_Lyso_108 1 0.000000e+00 3.911961e-07 ; 0.292437 -3.911961e-07 1.377040e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 575 842 CA_Lyso_74 CB_Lyso_75 1 0.000000e+00 9.214452e-05 ; 0.461005 -9.214452e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 582 CA_Lyso_74 CG1_Lyso_75 1 0.000000e+00 6.792365e-05 ; 0.449437 -6.792365e-05 9.767396e-01 8.555984e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 583 CA_Lyso_74 CG2_Lyso_75 1 0.000000e+00 6.792365e-05 ; 0.449437 -6.792365e-05 9.767396e-01 8.555984e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 584 @@ -37982,22 +42384,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_74 CA_Lyso_76 1 0.000000e+00 2.501856e-05 ; 0.413544 -2.501856e-05 9.999878e-01 5.172370e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 588 CA_Lyso_74 CB_Lyso_76 1 7.043704e-03 1.365362e-04 ; 0.518292 9.084364e-02 8.509672e-01 1.481614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 589 CA_Lyso_74 CG_Lyso_76 1 0.000000e+00 2.207965e-04 ; 0.495830 -2.207965e-04 3.331686e-02 1.675889e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 590 + CA_Lyso_74 CD_Lyso_76 1 0.000000e+00 2.131390e-05 ; 0.408058 -2.131390e-05 0.000000e+00 5.968976e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 591 + CA_Lyso_74 NE_Lyso_76 1 0.000000e+00 3.492656e-06 ; 0.350964 -3.492656e-06 0.000000e+00 1.403121e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 592 + CA_Lyso_74 CZ_Lyso_76 1 0.000000e+00 6.838097e-06 ; 0.371174 -6.838097e-06 0.000000e+00 1.697625e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 593 + CA_Lyso_74 NH1_Lyso_76 1 0.000000e+00 5.795602e-06 ; 0.366093 -5.795602e-06 0.000000e+00 1.334832e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 594 + CA_Lyso_74 NH2_Lyso_76 1 0.000000e+00 5.795602e-06 ; 0.366093 -5.795602e-06 0.000000e+00 1.334832e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 595 CA_Lyso_74 C_Lyso_76 1 8.263547e-03 1.073632e-04 ; 0.484858 1.590075e-01 8.320236e-01 3.902241e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 596 + CA_Lyso_74 O_Lyso_76 1 0.000000e+00 2.823508e-06 ; 0.344799 -2.823508e-06 0.000000e+00 3.982867e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 597 CA_Lyso_74 N_Lyso_77 1 3.285315e-03 1.364734e-05 ; 0.400939 1.977179e-01 9.999958e-01 2.226768e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 598 CA_Lyso_74 CA_Lyso_77 1 5.830997e-03 4.681478e-05 ; 0.447480 1.815694e-01 1.000000e+00 3.038291e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 599 CA_Lyso_74 C_Lyso_77 1 1.460902e-02 2.090944e-04 ; 0.492743 2.551760e-01 4.134321e-01 3.047232e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 600 + CA_Lyso_74 O_Lyso_77 1 0.000000e+00 4.734680e-06 ; 0.359977 -4.734680e-06 0.000000e+00 3.599265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 601 CA_Lyso_74 N_Lyso_78 1 1.254856e-02 1.191480e-04 ; 0.460167 3.304007e-01 8.313406e-01 2.916000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 602 CA_Lyso_74 CA_Lyso_78 1 3.641186e-02 1.051576e-03 ; 0.553902 3.151992e-01 8.428258e-01 1.957162e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 603 CA_Lyso_74 CB_Lyso_78 1 2.494770e-02 5.320939e-04 ; 0.526615 2.924238e-01 9.703695e-01 3.492687e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 604 CA_Lyso_74 CG1_Lyso_78 1 1.366387e-02 1.698758e-04 ; 0.481312 2.747614e-01 9.457198e-01 4.781777e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 605 CA_Lyso_74 CG2_Lyso_78 1 7.025357e-03 1.204813e-04 ; 0.507819 1.024135e-01 1.702504e-02 2.372582e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 606 CA_Lyso_74 CD_Lyso_78 1 9.139190e-03 8.258318e-05 ; 0.456384 2.528505e-01 7.422032e-01 5.720820e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 607 + CA_Lyso_74 CG_Lyso_79 1 0.000000e+00 7.602685e-05 ; 0.453678 -7.602685e-05 0.000000e+00 4.097102e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 613 + CA_Lyso_74 CD1_Lyso_79 1 0.000000e+00 2.719978e-05 ; 0.416435 -2.719978e-05 0.000000e+00 3.741165e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 614 + CA_Lyso_74 CD2_Lyso_79 1 0.000000e+00 2.719978e-05 ; 0.416435 -2.719978e-05 0.000000e+00 3.741165e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 615 CA_Lyso_74 CA_Lyso_100 1 2.829939e-02 7.456458e-04 ; 0.545497 2.685106e-01 2.526768e-01 2.499000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 774 CA_Lyso_74 CB_Lyso_100 1 3.157462e-02 8.567184e-04 ; 0.548172 2.909231e-01 3.889248e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 775 CA_Lyso_74 CG1_Lyso_100 1 2.200494e-02 4.141188e-04 ; 0.515744 2.923179e-01 3.995046e-01 6.175000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 776 CA_Lyso_74 CG2_Lyso_100 1 1.439391e-02 1.706050e-04 ; 0.477495 3.036029e-01 4.963987e-01 4.913250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 777 CA_Lyso_74 CD_Lyso_100 1 6.473138e-03 3.509439e-05 ; 0.419135 2.984915e-01 4.498990e-01 4.466250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 778 - CA_Lyso_74 C_Lyso_100 1 0.000000e+00 1.421914e-05 ; 0.394523 -1.421914e-05 8.026300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 779 CA_Lyso_74 O_Lyso_100 1 4.227391e-03 3.444796e-05 ; 0.448589 1.296944e-01 1.747762e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 780 CA_Lyso_74 CA_Lyso_103 1 2.145900e-02 4.444633e-04 ; 0.524048 2.590139e-01 2.104753e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 798 CA_Lyso_74 CB_Lyso_103 1 1.376125e-02 1.426370e-04 ; 0.466941 3.319125e-01 8.558805e-01 4.737500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 799 @@ -38008,13 +42419,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_74 N_Lyso_104 1 5.629424e-03 3.865823e-05 ; 0.435976 2.049396e-01 7.435393e-02 1.523500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 804 CA_Lyso_74 CA_Lyso_104 1 1.259977e-02 1.676713e-04 ; 0.486799 2.367045e-01 1.370132e-01 2.500750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 805 CA_Lyso_74 CB_Lyso_104 1 1.267116e-02 1.898925e-04 ; 0.496533 2.113806e-01 8.416497e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 806 - CA_Lyso_74 CG_Lyso_104 1 0.000000e+00 1.444820e-05 ; 0.395049 -1.444820e-05 7.155650e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 807 CA_Lyso_74 CD1_Lyso_104 1 1.181189e-02 1.494221e-04 ; 0.482706 2.334339e-01 1.286561e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 808 CA_Lyso_74 CD2_Lyso_104 1 1.181189e-02 1.494221e-04 ; 0.482706 2.334339e-01 1.286561e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 809 CA_Lyso_74 CE1_Lyso_104 1 1.068352e-02 1.052862e-04 ; 0.463030 2.710178e-01 2.651657e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 810 CA_Lyso_74 CE2_Lyso_104 1 1.068352e-02 1.052862e-04 ; 0.463030 2.710178e-01 2.651657e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 811 CA_Lyso_74 CZ_Lyso_104 1 1.041320e-02 1.143805e-04 ; 0.471478 2.370043e-01 1.378060e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 812 - CA_Lyso_74 CA_Lyso_108 1 0.000000e+00 7.719375e-05 ; 0.454254 -7.719375e-05 4.510300e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 837 CA_Lyso_74 CG_Lyso_108 1 1.328865e-02 1.851404e-04 ; 0.490535 2.384518e-01 1.416982e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 839 CA_Lyso_74 CD_Lyso_108 1 6.724977e-03 5.111031e-05 ; 0.443407 2.212142e-01 1.016976e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 840 CA_Lyso_74 OE1_Lyso_108 1 1.042559e-03 1.389066e-06 ; 0.331719 1.956224e-01 6.214986e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 576 841 @@ -38024,10 +42433,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.555639e-05 ; 0.414278 -2.555639e-05 7.302864e-01 2.001305e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 583 CB_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.555639e-05 ; 0.414278 -2.555639e-05 7.302864e-01 2.001305e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 584 CB_Lyso_74 C_Lyso_75 1 0.000000e+00 4.130998e-06 ; 0.355908 -4.130998e-06 3.611602e-03 5.745182e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 585 - CB_Lyso_74 CA_Lyso_77 1 0.000000e+00 1.823716e-05 ; 0.402791 -1.823716e-05 2.587925e-04 3.088588e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 599 + CB_Lyso_74 O_Lyso_75 1 0.000000e+00 1.463024e-06 ; 0.326416 -1.463024e-06 0.000000e+00 2.488374e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 586 + CB_Lyso_74 N_Lyso_76 1 0.000000e+00 2.519435e-06 ; 0.341540 -2.519435e-06 0.000000e+00 1.239149e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 587 + CB_Lyso_74 CA_Lyso_76 1 0.000000e+00 2.061799e-05 ; 0.406931 -2.061799e-05 0.000000e+00 1.515865e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 588 + CB_Lyso_74 CB_Lyso_76 1 0.000000e+00 9.438547e-06 ; 0.381278 -9.438547e-06 0.000000e+00 7.899005e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 589 + CB_Lyso_74 CG_Lyso_76 1 0.000000e+00 1.327261e-05 ; 0.392265 -1.327261e-05 0.000000e+00 9.580659e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 590 + CB_Lyso_74 CD_Lyso_76 1 0.000000e+00 9.845513e-06 ; 0.382622 -9.845513e-06 0.000000e+00 5.497115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 591 + CB_Lyso_74 NE_Lyso_76 1 0.000000e+00 2.904905e-06 ; 0.345616 -2.904905e-06 0.000000e+00 2.410083e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 592 + CB_Lyso_74 CZ_Lyso_76 1 0.000000e+00 4.755963e-06 ; 0.360111 -4.755963e-06 0.000000e+00 2.652511e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 593 + CB_Lyso_74 NH1_Lyso_76 1 0.000000e+00 5.265707e-06 ; 0.363180 -5.265707e-06 0.000000e+00 2.393837e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 594 + CB_Lyso_74 NH2_Lyso_76 1 0.000000e+00 5.265707e-06 ; 0.363180 -5.265707e-06 0.000000e+00 2.393837e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 595 + CB_Lyso_74 C_Lyso_76 1 0.000000e+00 3.071761e-06 ; 0.347229 -3.071761e-06 0.000000e+00 3.521710e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 596 + CB_Lyso_74 O_Lyso_76 1 0.000000e+00 2.433133e-06 ; 0.340550 -2.433133e-06 0.000000e+00 4.095744e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 597 + CB_Lyso_74 N_Lyso_77 1 0.000000e+00 2.341476e-06 ; 0.339462 -2.341476e-06 0.000000e+00 1.924701e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 598 + CB_Lyso_74 CA_Lyso_77 1 0.000000e+00 1.521395e-05 ; 0.396753 -1.521395e-05 2.587925e-04 3.088588e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 599 + CB_Lyso_74 C_Lyso_77 1 0.000000e+00 2.247654e-06 ; 0.338307 -2.247654e-06 0.000000e+00 7.218262e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 600 + CB_Lyso_74 O_Lyso_77 1 0.000000e+00 1.803662e-06 ; 0.332159 -1.803662e-06 0.000000e+00 5.306075e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 601 + CB_Lyso_74 N_Lyso_78 1 0.000000e+00 2.769564e-06 ; 0.344245 -2.769564e-06 0.000000e+00 1.535405e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 602 + CB_Lyso_74 CA_Lyso_78 1 0.000000e+00 2.777707e-05 ; 0.417164 -2.777707e-05 0.000000e+00 4.386387e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 603 CB_Lyso_74 CB_Lyso_78 1 6.971714e-03 1.421708e-04 ; 0.522691 8.546899e-02 2.123050e-02 4.099192e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 604 CB_Lyso_74 CG1_Lyso_78 1 1.014061e-02 1.225608e-04 ; 0.479050 2.097569e-01 3.131979e-01 5.532057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 605 + CB_Lyso_74 CG2_Lyso_78 1 0.000000e+00 9.549849e-06 ; 0.381651 -9.549849e-06 0.000000e+00 2.979072e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 606 CB_Lyso_74 CD_Lyso_78 1 6.059612e-03 3.957763e-05 ; 0.432349 2.319423e-01 5.252294e-01 6.053600e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 607 + CB_Lyso_74 CG_Lyso_79 1 0.000000e+00 2.827479e-05 ; 0.417782 -2.827479e-05 0.000000e+00 5.031337e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 613 + CB_Lyso_74 CD1_Lyso_79 1 0.000000e+00 9.981498e-06 ; 0.383060 -9.981498e-06 0.000000e+00 4.137785e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 614 + CB_Lyso_74 CD2_Lyso_79 1 0.000000e+00 9.981498e-06 ; 0.383060 -9.981498e-06 0.000000e+00 4.137785e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 615 CB_Lyso_74 CA_Lyso_100 1 1.322840e-02 1.363606e-04 ; 0.466513 3.208229e-01 6.914131e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 774 CB_Lyso_74 CB_Lyso_100 1 1.259550e-02 1.200264e-04 ; 0.460444 3.304412e-01 8.319880e-01 2.500500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 775 CB_Lyso_74 CG1_Lyso_100 1 8.910553e-03 6.132023e-05 ; 0.436131 3.237021e-01 7.308011e-01 8.310000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 776 @@ -38035,7 +42465,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_74 CD_Lyso_100 1 1.955764e-03 3.153677e-06 ; 0.342439 3.032185e-01 4.927400e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 778 CB_Lyso_74 C_Lyso_100 1 5.480335e-03 3.477056e-05 ; 0.430263 2.159447e-01 9.189102e-02 1.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 779 CB_Lyso_74 O_Lyso_100 1 1.979101e-03 4.125224e-06 ; 0.357407 2.373713e-01 1.387826e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 780 - CB_Lyso_74 CA_Lyso_101 1 0.000000e+00 3.600466e-05 ; 0.426282 -3.600466e-05 4.901500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 782 CB_Lyso_74 CA_Lyso_103 1 1.297285e-02 1.479763e-04 ; 0.474453 2.843273e-01 3.425663e-01 2.498000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 798 CB_Lyso_74 CB_Lyso_103 1 6.455453e-03 3.095891e-05 ; 0.410654 3.365176e-01 9.351846e-01 5.000750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 799 CB_Lyso_74 CG1_Lyso_103 1 2.162735e-03 3.527073e-06 ; 0.343085 3.315371e-01 8.497207e-01 5.000500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 800 @@ -38062,10 +42491,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.567596e-06 ; 0.358900 -4.567596e-06 1.000000e+00 8.875116e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 588 C_Lyso_74 CB_Lyso_76 1 0.000000e+00 1.250507e-05 ; 0.390323 -1.250507e-05 6.319022e-01 2.522315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 589 C_Lyso_74 CG_Lyso_76 1 0.000000e+00 1.006325e-04 ; 0.464403 -1.006325e-04 6.491575e-03 2.297088e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 590 + C_Lyso_74 CD_Lyso_76 1 0.000000e+00 4.018076e-06 ; 0.355087 -4.018076e-06 0.000000e+00 4.584514e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 591 + C_Lyso_74 NE_Lyso_76 1 0.000000e+00 4.845315e-07 ; 0.297699 -4.845315e-07 0.000000e+00 6.113465e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 592 + C_Lyso_74 CZ_Lyso_76 1 0.000000e+00 3.089111e-06 ; 0.347392 -3.089111e-06 0.000000e+00 4.954560e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 593 + C_Lyso_74 NH1_Lyso_76 1 0.000000e+00 1.013974e-06 ; 0.316594 -1.013974e-06 0.000000e+00 7.884565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 594 + C_Lyso_74 NH2_Lyso_76 1 0.000000e+00 1.013974e-06 ; 0.316594 -1.013974e-06 0.000000e+00 7.884565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 595 C_Lyso_74 C_Lyso_76 1 2.752257e-03 1.216692e-05 ; 0.405118 1.556458e-01 9.927388e-01 4.967152e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 596 + C_Lyso_74 O_Lyso_76 1 0.000000e+00 5.516204e-07 ; 0.300933 -5.516204e-07 0.000000e+00 3.442343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 578 597 C_Lyso_74 N_Lyso_77 1 1.036983e-03 1.405044e-06 ; 0.332649 1.913346e-01 1.000000e+00 2.517807e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 598 C_Lyso_74 CA_Lyso_77 1 2.940504e-03 1.060042e-05 ; 0.391577 2.039204e-01 1.000000e+00 1.976256e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 599 C_Lyso_74 C_Lyso_77 1 7.552141e-03 4.337507e-05 ; 0.423183 3.287305e-01 8.050471e-01 7.404550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 600 + C_Lyso_74 O_Lyso_77 1 0.000000e+00 8.347612e-07 ; 0.311504 -8.347612e-07 0.000000e+00 1.532827e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 578 601 C_Lyso_74 N_Lyso_78 1 3.185829e-03 7.465647e-06 ; 0.364452 3.398737e-01 9.975717e-01 1.056300e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 602 C_Lyso_74 CA_Lyso_78 1 1.103456e-02 8.960226e-05 ; 0.448326 3.397278e-01 9.947751e-01 2.907500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 603 C_Lyso_74 CB_Lyso_78 1 6.031213e-03 2.805078e-05 ; 0.408561 3.241936e-01 9.993274e-01 1.951780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 604 @@ -38093,7 +42529,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 N_Lyso_76 1 0.000000e+00 2.063789e-06 ; 0.335909 -2.063789e-06 9.999937e-01 7.967409e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 587 O_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.325038e-06 ; 0.357272 -4.325038e-06 9.999279e-01 6.204167e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 588 O_Lyso_74 CB_Lyso_76 1 0.000000e+00 2.135234e-06 ; 0.336863 -2.135234e-06 3.988072e-03 2.538388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 589 - O_Lyso_74 CG_Lyso_76 1 0.000000e+00 5.396773e-06 ; 0.363924 -5.396773e-06 2.975500e-05 2.527344e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 590 + O_Lyso_74 CG_Lyso_76 1 0.000000e+00 4.201392e-06 ; 0.356410 -4.201392e-06 2.975500e-05 2.527344e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 590 + O_Lyso_74 CD_Lyso_76 1 0.000000e+00 2.416121e-06 ; 0.340351 -2.416121e-06 0.000000e+00 8.721171e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 591 + O_Lyso_74 NE_Lyso_76 1 0.000000e+00 7.755390e-07 ; 0.309600 -7.755390e-07 0.000000e+00 2.245582e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 592 + O_Lyso_74 CZ_Lyso_76 1 0.000000e+00 8.067250e-07 ; 0.310618 -8.067250e-07 0.000000e+00 1.460313e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 593 + O_Lyso_74 NH1_Lyso_76 1 0.000000e+00 6.262815e-07 ; 0.304133 -6.262815e-07 0.000000e+00 6.432915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 594 + O_Lyso_74 NH2_Lyso_76 1 0.000000e+00 6.262815e-07 ; 0.304133 -6.262815e-07 0.000000e+00 6.432915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 595 O_Lyso_74 C_Lyso_76 1 1.498398e-03 3.121103e-06 ; 0.357366 1.798400e-01 9.607168e-01 3.017708e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 596 O_Lyso_74 O_Lyso_76 1 1.885397e-03 1.231348e-05 ; 0.432344 7.217135e-02 4.108423e-01 1.024569e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 579 597 O_Lyso_74 N_Lyso_77 1 3.188984e-04 1.297679e-07 ; 0.272219 1.959194e-01 9.996700e-01 2.304431e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 598 @@ -38106,8 +42547,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 CG1_Lyso_78 1 7.652215e-04 5.492976e-07 ; 0.299229 2.665058e-01 9.772929e-01 5.792200e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 605 O_Lyso_74 CG2_Lyso_78 1 8.324784e-04 9.052772e-07 ; 0.320677 1.913835e-01 7.783234e-02 1.957825e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 606 O_Lyso_74 CD_Lyso_78 1 1.040382e-03 1.004306e-06 ; 0.314373 2.694384e-01 8.976450e-01 5.028235e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 607 - O_Lyso_74 C_Lyso_78 1 0.000000e+00 1.334617e-06 ; 0.323926 -1.334617e-06 2.595750e-05 2.279500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 608 O_Lyso_74 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 609 + O_Lyso_74 CG_Lyso_79 1 0.000000e+00 4.572245e-06 ; 0.358931 -4.572245e-06 0.000000e+00 2.786717e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 613 + O_Lyso_74 CD1_Lyso_79 1 0.000000e+00 1.659508e-06 ; 0.329861 -1.659508e-06 0.000000e+00 2.834217e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 614 + O_Lyso_74 CD2_Lyso_79 1 0.000000e+00 1.659508e-06 ; 0.329861 -1.659508e-06 0.000000e+00 2.834217e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 615 O_Lyso_74 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 617 O_Lyso_74 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 628 O_Lyso_74 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 633 @@ -38134,10 +42577,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 762 O_Lyso_74 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 767 O_Lyso_74 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 772 - O_Lyso_74 CB_Lyso_100 1 0.000000e+00 4.449626e-06 ; 0.358119 -4.449626e-06 9.037500e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 775 - O_Lyso_74 CG2_Lyso_100 1 0.000000e+00 1.565298e-06 ; 0.328259 -1.565298e-06 1.103590e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 777 O_Lyso_74 CD_Lyso_100 1 1.609055e-03 2.451131e-06 ; 0.339208 2.640675e-01 2.319715e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 778 - O_Lyso_74 O_Lyso_100 1 0.000000e+00 4.246124e-06 ; 0.356724 -4.246124e-06 9.514750e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 579 780 + O_Lyso_74 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 780 O_Lyso_74 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 785 O_Lyso_74 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 788 O_Lyso_74 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 796 @@ -38150,7 +42591,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 823 O_Lyso_74 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 831 O_Lyso_74 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 835 - O_Lyso_74 CB_Lyso_108 1 0.000000e+00 2.315956e-06 ; 0.339152 -2.315956e-06 5.436400e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 838 O_Lyso_74 CG_Lyso_108 1 2.712560e-03 8.847725e-06 ; 0.385102 2.079060e-01 7.872157e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 839 O_Lyso_74 CD_Lyso_108 1 1.718204e-03 4.722311e-06 ; 0.374266 1.562913e-01 2.915758e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 840 O_Lyso_74 OE1_Lyso_108 1 1.591939e-03 2.492786e-06 ; 0.340769 2.541603e-01 1.917079e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 579 841 @@ -38227,7 +42667,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_75 CA_Lyso_76 1 0.000000e+00 4.034118e-06 ; 0.355205 -4.034118e-06 1.000000e+00 9.999263e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 580 588 N_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.199762e-06 ; 0.362798 -5.199762e-06 5.747215e-01 2.148555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 589 N_Lyso_75 CG_Lyso_76 1 0.000000e+00 2.828690e-06 ; 0.344851 -2.828690e-06 1.554702e-03 1.245446e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 590 + N_Lyso_75 CD_Lyso_76 1 0.000000e+00 1.016687e-06 ; 0.316664 -1.016687e-06 0.000000e+00 5.677850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 591 N_Lyso_75 C_Lyso_76 1 2.443194e-03 1.214636e-05 ; 0.413125 1.228598e-01 4.439066e-01 4.174032e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 580 596 + N_Lyso_75 O_Lyso_76 1 0.000000e+00 2.123605e-07 ; 0.277922 -2.123605e-07 0.000000e+00 1.585941e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 580 597 N_Lyso_75 N_Lyso_77 1 2.461663e-03 7.245873e-06 ; 0.378568 2.090771e-01 8.658531e-01 1.549503e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 580 598 N_Lyso_75 CA_Lyso_77 1 6.364390e-03 4.901539e-05 ; 0.444388 2.065956e-01 1.611963e-01 3.025807e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 599 N_Lyso_75 N_Lyso_78 1 2.653417e-03 1.041382e-05 ; 0.397162 1.690211e-01 3.725068e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 580 602 @@ -38240,21 +42682,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_75 CG1_Lyso_100 1 6.567116e-03 4.203620e-05 ; 0.430898 2.564873e-01 2.004874e-01 1.312750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 776 N_Lyso_75 CG2_Lyso_100 1 3.550885e-03 1.594635e-05 ; 0.406182 1.976751e-01 6.465388e-02 2.394000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 777 N_Lyso_75 CD_Lyso_100 1 1.981969e-03 3.305421e-06 ; 0.344367 2.971030e-01 4.380368e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 778 - N_Lyso_75 CB_Lyso_103 1 0.000000e+00 1.011871e-05 ; 0.383496 -1.011871e-05 1.601350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 580 799 - N_Lyso_75 CG1_Lyso_103 1 0.000000e+00 3.264707e-06 ; 0.348996 -3.264707e-06 4.150700e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 800 - N_Lyso_75 CG2_Lyso_103 1 0.000000e+00 3.264707e-06 ; 0.348996 -3.264707e-06 4.150700e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 801 CA_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.338904e-05 ; 0.440509 -5.338904e-05 9.999982e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 589 CA_Lyso_75 CG_Lyso_76 1 0.000000e+00 1.068419e-04 ; 0.466726 -1.068419e-04 5.661738e-01 8.602256e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 590 CA_Lyso_75 CD_Lyso_76 1 0.000000e+00 2.644768e-04 ; 0.503345 -2.644768e-04 8.681780e-03 3.003579e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 591 - CA_Lyso_75 NE_Lyso_76 1 0.000000e+00 3.384764e-06 ; 0.350048 -3.384764e-06 9.695025e-04 1.021381e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 592 + CA_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.926003e-06 ; 0.345825 -2.926003e-06 9.695025e-04 1.021381e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 592 CA_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.475519e-05 ; 0.395742 -1.475519e-05 2.307800e-03 5.420115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 593 - CA_Lyso_75 NH1_Lyso_76 1 0.000000e+00 4.350548e-06 ; 0.357447 -4.350548e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 594 - CA_Lyso_75 NH2_Lyso_76 1 0.000000e+00 4.350548e-06 ; 0.357447 -4.350548e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 595 + CA_Lyso_75 NH1_Lyso_76 1 0.000000e+00 3.845723e-06 ; 0.353792 -3.845723e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 594 + CA_Lyso_75 NH2_Lyso_76 1 0.000000e+00 3.845723e-06 ; 0.353792 -3.845723e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 595 CA_Lyso_75 C_Lyso_76 1 0.000000e+00 7.879833e-06 ; 0.375586 -7.879833e-06 9.999958e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 596 CA_Lyso_75 O_Lyso_76 1 0.000000e+00 4.390542e-05 ; 0.433388 -4.390542e-05 1.072339e-01 6.202520e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 597 CA_Lyso_75 N_Lyso_77 1 0.000000e+00 3.563588e-06 ; 0.351553 -3.563588e-06 9.999814e-01 4.856872e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 598 CA_Lyso_75 CA_Lyso_77 1 3.312523e-03 3.859469e-05 ; 0.476133 7.107720e-02 9.999942e-01 2.546873e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 599 CA_Lyso_75 C_Lyso_77 1 1.123597e-02 1.342117e-04 ; 0.478112 2.351639e-01 9.194889e-01 9.960663e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 600 + CA_Lyso_75 O_Lyso_77 1 0.000000e+00 2.305883e-06 ; 0.339029 -2.305883e-06 0.000000e+00 2.802642e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 601 CA_Lyso_75 N_Lyso_78 1 4.878465e-03 1.924378e-05 ; 0.397498 3.091833e-01 9.999651e-01 2.607048e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 602 CA_Lyso_75 CA_Lyso_78 1 7.081994e-03 5.342392e-05 ; 0.442857 2.347012e-01 9.999881e-01 1.092957e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 603 CA_Lyso_75 CB_Lyso_78 1 2.162542e-03 6.453368e-06 ; 0.379435 1.811684e-01 1.000000e+00 3.061826e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 604 @@ -38262,13 +42702,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_75 CG2_Lyso_78 1 4.106887e-03 1.977918e-05 ; 0.410944 2.131852e-01 9.701637e-01 1.604213e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 606 CA_Lyso_75 CD_Lyso_78 1 2.335561e-03 7.305559e-06 ; 0.382423 1.866677e-01 8.527656e-01 2.348839e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 607 CA_Lyso_75 C_Lyso_78 1 1.727417e-02 2.383039e-04 ; 0.489729 3.130425e-01 5.952742e-01 6.024200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 608 + CA_Lyso_75 O_Lyso_78 1 0.000000e+00 4.319833e-06 ; 0.357236 -4.319833e-06 0.000000e+00 1.872492e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 609 CA_Lyso_75 N_Lyso_79 1 1.154702e-02 9.882515e-05 ; 0.452272 3.372971e-01 9.493194e-01 2.042250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 610 CA_Lyso_75 CA_Lyso_79 1 3.521191e-02 9.164738e-04 ; 0.544384 3.382198e-01 9.663251e-01 1.005095e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 611 CA_Lyso_75 CB_Lyso_79 1 2.149848e-02 3.743708e-04 ; 0.509115 3.086411e-01 9.370863e-01 2.468737e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 612 CA_Lyso_75 CG_Lyso_79 1 9.712576e-03 1.067404e-04 ; 0.471519 2.209430e-01 9.885238e-01 1.407904e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 613 CA_Lyso_75 CD1_Lyso_79 1 1.054236e-02 1.213392e-04 ; 0.475164 2.289890e-01 8.714183e-01 1.063095e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 614 CA_Lyso_75 CD2_Lyso_79 1 1.054236e-02 1.213392e-04 ; 0.475164 2.289890e-01 8.714183e-01 1.063095e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 615 - CA_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.653617e-05 ; 0.399518 -1.653617e-05 2.512475e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 685 CA_Lyso_75 CD1_Lyso_88 1 5.556003e-03 7.729534e-05 ; 0.490417 9.984161e-02 9.840180e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 686 CA_Lyso_75 CD2_Lyso_88 1 5.556003e-03 7.729534e-05 ; 0.490417 9.984161e-02 9.840180e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 687 CA_Lyso_75 CE1_Lyso_88 1 1.309173e-02 1.579621e-04 ; 0.478916 2.712571e-01 2.663898e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 688 @@ -38287,20 +42727,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.538718e-06 ; 0.341757 -2.538718e-06 1.819327e-03 6.814080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 592 CB_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.390878e-05 ; 0.393799 -1.390878e-05 3.261837e-03 5.011997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 593 CB_Lyso_75 C_Lyso_76 1 0.000000e+00 3.612115e-05 ; 0.426396 -3.612115e-05 7.984154e-01 7.515379e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 596 + CB_Lyso_75 O_Lyso_76 1 0.000000e+00 4.144800e-06 ; 0.356007 -4.144800e-06 0.000000e+00 2.927710e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 597 CB_Lyso_75 N_Lyso_77 1 0.000000e+00 1.331614e-04 ; 0.475370 -1.331614e-04 1.454908e-02 2.054516e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 598 + CB_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.756485e-05 ; 0.416898 -2.756485e-05 0.000000e+00 1.608018e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 599 + CB_Lyso_75 C_Lyso_77 1 0.000000e+00 6.926862e-06 ; 0.371573 -6.926862e-06 0.000000e+00 2.500343e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 600 + CB_Lyso_75 O_Lyso_77 1 0.000000e+00 4.769371e-06 ; 0.360196 -4.769371e-06 0.000000e+00 4.411855e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 601 CB_Lyso_75 N_Lyso_78 1 0.000000e+00 7.957761e-06 ; 0.375894 -7.957761e-06 2.529257e-03 3.520207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 602 CB_Lyso_75 CA_Lyso_78 1 2.151978e-02 6.073122e-04 ; 0.551775 1.906354e-01 7.627331e-01 1.946426e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 603 CB_Lyso_75 CB_Lyso_78 1 8.622719e-03 1.075141e-04 ; 0.481545 1.728872e-01 9.973536e-01 3.581256e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 604 CB_Lyso_75 CG1_Lyso_78 1 1.009424e-02 1.729071e-04 ; 0.507719 1.473244e-01 6.107517e-01 3.586565e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 605 CB_Lyso_75 CG2_Lyso_78 1 7.242871e-03 8.856112e-05 ; 0.479979 1.480875e-01 3.381612e-01 1.956865e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 606 CB_Lyso_75 CD_Lyso_78 1 5.768122e-03 5.226896e-05 ; 0.456599 1.591347e-01 6.506724e-01 3.044234e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 607 - CB_Lyso_75 N_Lyso_79 1 0.000000e+00 9.925033e-06 ; 0.382879 -9.925033e-06 1.892925e-04 2.785650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 610 + CB_Lyso_75 C_Lyso_78 1 0.000000e+00 1.376024e-05 ; 0.393446 -1.376024e-05 0.000000e+00 2.055142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 608 + CB_Lyso_75 O_Lyso_78 1 0.000000e+00 4.859588e-06 ; 0.360759 -4.859588e-06 0.000000e+00 4.381897e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 609 CB_Lyso_75 CA_Lyso_79 1 0.000000e+00 1.622399e-04 ; 0.483259 -1.622399e-04 2.049372e-02 7.552392e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 611 CB_Lyso_75 CB_Lyso_79 1 1.554082e-02 3.494788e-04 ; 0.531281 1.727696e-01 2.772455e-01 9.977780e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 612 CB_Lyso_75 CG_Lyso_79 1 9.000481e-03 1.193077e-04 ; 0.486482 1.697474e-01 9.786521e-01 3.732967e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 613 CB_Lyso_75 CD1_Lyso_79 1 7.025337e-03 6.654501e-05 ; 0.459983 1.854209e-01 9.102232e-01 2.567972e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 614 CB_Lyso_75 CD2_Lyso_79 1 7.025337e-03 6.654501e-05 ; 0.459983 1.854209e-01 9.102232e-01 2.567972e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 615 - CB_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.629608e-05 ; 0.399031 -1.629608e-05 2.833800e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 685 + CB_Lyso_75 O_Lyso_79 1 0.000000e+00 4.383937e-06 ; 0.357675 -4.383937e-06 0.000000e+00 2.071445e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 617 + CB_Lyso_75 CA_Lyso_80 1 0.000000e+00 7.110435e-05 ; 0.451154 -7.110435e-05 0.000000e+00 2.506812e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 619 + CB_Lyso_75 CB_Lyso_80 1 0.000000e+00 3.377223e-05 ; 0.424014 -3.377223e-05 0.000000e+00 2.155537e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 620 + CB_Lyso_75 CG_Lyso_80 1 0.000000e+00 3.620853e-05 ; 0.426482 -3.620853e-05 0.000000e+00 3.557532e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 621 + CB_Lyso_75 CD_Lyso_80 1 0.000000e+00 3.726268e-05 ; 0.427503 -3.726268e-05 0.000000e+00 4.418740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 622 + CB_Lyso_75 CZ_Lyso_80 1 0.000000e+00 1.399974e-05 ; 0.394013 -1.399974e-05 0.000000e+00 2.317295e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 624 + CB_Lyso_75 NH1_Lyso_80 1 0.000000e+00 8.221787e-06 ; 0.376918 -8.221787e-06 0.000000e+00 2.519070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 625 + CB_Lyso_75 NH2_Lyso_80 1 0.000000e+00 8.221787e-06 ; 0.376918 -8.221787e-06 0.000000e+00 2.519070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 626 + CB_Lyso_75 ND2_Lyso_81 1 0.000000e+00 1.366584e-05 ; 0.393221 -1.366584e-05 0.000000e+00 1.966415e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 582 634 CB_Lyso_75 CD1_Lyso_88 1 8.825693e-03 1.154503e-04 ; 0.485409 1.686719e-01 3.700121e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 686 CB_Lyso_75 CD2_Lyso_88 1 8.825693e-03 1.154503e-04 ; 0.485409 1.686719e-01 3.700121e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 687 CB_Lyso_75 CE1_Lyso_88 1 1.136356e-02 1.030105e-04 ; 0.456627 3.133915e-01 5.992848e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 688 @@ -38319,19 +42772,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.064043e-05 ; 0.455910 -8.064043e-05 1.291105e-02 6.707160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 590 CG1_Lyso_75 CD_Lyso_76 1 0.000000e+00 6.886073e-06 ; 0.371391 -6.886073e-06 5.176937e-03 3.055086e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 591 CG1_Lyso_75 NE_Lyso_76 1 0.000000e+00 1.453137e-06 ; 0.326231 -1.453137e-06 2.522950e-03 7.509392e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 592 - CG1_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.632816e-05 ; 0.399097 -1.632816e-05 6.017205e-03 5.431307e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 593 - CG1_Lyso_75 C_Lyso_76 1 0.000000e+00 8.835020e-06 ; 0.379185 -8.835020e-06 7.615000e-06 3.401247e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 596 + CG1_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.605178e-06 ; 0.365075 -5.605178e-06 0.000000e+00 4.865500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 593 + CG1_Lyso_75 C_Lyso_76 1 0.000000e+00 4.367889e-06 ; 0.357566 -4.367889e-06 0.000000e+00 1.723689e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 596 + CG1_Lyso_75 O_Lyso_76 1 0.000000e+00 2.735812e-06 ; 0.343893 -2.735812e-06 0.000000e+00 9.182565e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 597 + CG1_Lyso_75 N_Lyso_77 1 0.000000e+00 3.579482e-06 ; 0.351683 -3.579482e-06 0.000000e+00 6.689211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 598 + CG1_Lyso_75 CA_Lyso_77 1 0.000000e+00 1.114591e-05 ; 0.386598 -1.114591e-05 0.000000e+00 6.542126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 599 + CG1_Lyso_75 C_Lyso_77 1 0.000000e+00 2.755121e-06 ; 0.344095 -2.755121e-06 0.000000e+00 1.697526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 600 + CG1_Lyso_75 O_Lyso_77 1 0.000000e+00 3.721482e-06 ; 0.352825 -3.721482e-06 0.000000e+00 2.415438e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 601 + CG1_Lyso_75 N_Lyso_78 1 0.000000e+00 9.763696e-07 ; 0.315598 -9.763696e-07 0.000000e+00 6.116932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 602 CG1_Lyso_75 CA_Lyso_78 1 0.000000e+00 7.086254e-05 ; 0.451026 -7.086254e-05 5.370662e-02 2.117675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 603 CG1_Lyso_75 CB_Lyso_78 1 8.486615e-03 1.041334e-04 ; 0.480259 1.729096e-01 7.412548e-01 2.660523e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 604 CG1_Lyso_75 CG1_Lyso_78 1 5.532979e-03 6.378463e-05 ; 0.475291 1.199892e-01 1.582411e-01 1.572437e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 605 CG1_Lyso_75 CG2_Lyso_78 1 2.007243e-03 1.126507e-05 ; 0.421556 8.941415e-02 5.627420e-02 1.007112e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 606 CG1_Lyso_75 CD_Lyso_78 1 3.231903e-03 1.447437e-05 ; 0.405998 1.804085e-01 5.097633e-01 1.583799e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 607 + CG1_Lyso_75 C_Lyso_78 1 0.000000e+00 4.848636e-06 ; 0.360691 -4.848636e-06 0.000000e+00 1.707220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 608 + CG1_Lyso_75 O_Lyso_78 1 0.000000e+00 1.665329e-06 ; 0.329958 -1.665329e-06 0.000000e+00 2.906902e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 609 CG1_Lyso_75 CA_Lyso_79 1 1.018516e-02 2.018035e-04 ; 0.520188 1.285131e-01 1.272479e-01 1.073175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 611 CG1_Lyso_75 CB_Lyso_79 1 8.800075e-03 8.895286e-05 ; 0.464992 2.176471e-01 7.398822e-01 1.122773e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 612 CG1_Lyso_75 CG_Lyso_79 1 2.114093e-03 6.449074e-06 ; 0.380828 1.732569e-01 9.506496e-01 3.389355e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 613 CG1_Lyso_75 CD1_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 614 CG1_Lyso_75 CD2_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 615 - CG1_Lyso_75 CE_Lyso_85 1 0.000000e+00 1.581001e-05 ; 0.398026 -1.581001e-05 1.260225e-04 1.277850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 664 + CG1_Lyso_75 O_Lyso_79 1 0.000000e+00 1.570636e-06 ; 0.328352 -1.570636e-06 0.000000e+00 1.925462e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 617 + CG1_Lyso_75 CA_Lyso_80 1 0.000000e+00 2.459400e-05 ; 0.412955 -2.459400e-05 0.000000e+00 1.824322e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 619 + CG1_Lyso_75 CB_Lyso_80 1 0.000000e+00 1.157856e-05 ; 0.387827 -1.157856e-05 0.000000e+00 1.489772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 620 + CG1_Lyso_75 CG_Lyso_80 1 0.000000e+00 1.265153e-05 ; 0.390702 -1.265153e-05 0.000000e+00 2.740112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 621 + CG1_Lyso_75 CD_Lyso_80 1 0.000000e+00 1.298671e-05 ; 0.391554 -1.298671e-05 0.000000e+00 3.314685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 622 + CG1_Lyso_75 CZ_Lyso_80 1 0.000000e+00 5.017116e-06 ; 0.361719 -5.017116e-06 0.000000e+00 2.155662e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 624 + CG1_Lyso_75 NH1_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 625 + CG1_Lyso_75 NH2_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 626 + CG1_Lyso_75 ND2_Lyso_81 1 0.000000e+00 4.827440e-06 ; 0.360559 -4.827440e-06 0.000000e+00 1.663015e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 583 634 CG1_Lyso_75 CG_Lyso_88 1 3.392252e-03 2.903737e-05 ; 0.452284 9.907379e-02 9.695862e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 685 CG1_Lyso_75 CD1_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 686 CG1_Lyso_75 CD2_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 687 @@ -38339,8 +42808,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_75 CE2_Lyso_88 1 2.978277e-03 6.760265e-06 ; 0.362521 3.280247e-01 7.941869e-01 1.158500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 689 CG1_Lyso_75 CZ_Lyso_88 1 2.853657e-03 6.161844e-06 ; 0.359516 3.303945e-01 8.312418e-01 6.620750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 690 CG1_Lyso_75 OH_Lyso_88 1 1.081519e-03 8.686484e-07 ; 0.304884 3.366388e-01 9.373690e-01 8.486250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 583 691 - CG1_Lyso_75 NH1_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 754 - CG1_Lyso_75 NH2_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 755 CG1_Lyso_75 CA_Lyso_100 1 1.499919e-02 2.756787e-04 ; 0.513715 2.040199e-01 7.304968e-02 2.087250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 774 CG1_Lyso_75 CB_Lyso_100 1 6.024115e-03 5.824643e-05 ; 0.461561 1.557604e-01 2.886124e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 775 CG1_Lyso_75 CG1_Lyso_100 1 2.850699e-03 6.013787e-06 ; 0.358123 3.378272e-01 9.590522e-01 2.559000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 776 @@ -38353,19 +42820,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.064043e-05 ; 0.455910 -8.064043e-05 1.291105e-02 6.707160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 590 CG2_Lyso_75 CD_Lyso_76 1 0.000000e+00 6.886073e-06 ; 0.371391 -6.886073e-06 5.176937e-03 3.055086e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 591 CG2_Lyso_75 NE_Lyso_76 1 0.000000e+00 1.453137e-06 ; 0.326231 -1.453137e-06 2.522950e-03 7.509392e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 592 - CG2_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.632816e-05 ; 0.399097 -1.632816e-05 6.017205e-03 5.431307e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 593 - CG2_Lyso_75 C_Lyso_76 1 0.000000e+00 8.835020e-06 ; 0.379185 -8.835020e-06 7.615000e-06 3.401247e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 596 + CG2_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.605178e-06 ; 0.365075 -5.605178e-06 0.000000e+00 4.865500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 593 + CG2_Lyso_75 C_Lyso_76 1 0.000000e+00 4.367889e-06 ; 0.357566 -4.367889e-06 0.000000e+00 1.723689e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 596 + CG2_Lyso_75 O_Lyso_76 1 0.000000e+00 2.735812e-06 ; 0.343893 -2.735812e-06 0.000000e+00 9.182565e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 597 + CG2_Lyso_75 N_Lyso_77 1 0.000000e+00 3.579482e-06 ; 0.351683 -3.579482e-06 0.000000e+00 6.689211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 598 + CG2_Lyso_75 CA_Lyso_77 1 0.000000e+00 1.114591e-05 ; 0.386598 -1.114591e-05 0.000000e+00 6.542126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 599 + CG2_Lyso_75 C_Lyso_77 1 0.000000e+00 2.755121e-06 ; 0.344095 -2.755121e-06 0.000000e+00 1.697526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 600 + CG2_Lyso_75 O_Lyso_77 1 0.000000e+00 3.721482e-06 ; 0.352825 -3.721482e-06 0.000000e+00 2.415438e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 601 + CG2_Lyso_75 N_Lyso_78 1 0.000000e+00 9.763696e-07 ; 0.315598 -9.763696e-07 0.000000e+00 6.116932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 602 CG2_Lyso_75 CA_Lyso_78 1 0.000000e+00 7.086254e-05 ; 0.451026 -7.086254e-05 5.370662e-02 2.117675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 603 CG2_Lyso_75 CB_Lyso_78 1 8.486615e-03 1.041334e-04 ; 0.480259 1.729096e-01 7.412548e-01 2.660523e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 604 CG2_Lyso_75 CG1_Lyso_78 1 5.532979e-03 6.378463e-05 ; 0.475291 1.199892e-01 1.582411e-01 1.572437e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 605 CG2_Lyso_75 CG2_Lyso_78 1 2.007243e-03 1.126507e-05 ; 0.421556 8.941415e-02 5.627420e-02 1.007112e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 606 CG2_Lyso_75 CD_Lyso_78 1 3.231903e-03 1.447437e-05 ; 0.405998 1.804085e-01 5.097633e-01 1.583799e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 607 + CG2_Lyso_75 C_Lyso_78 1 0.000000e+00 4.848636e-06 ; 0.360691 -4.848636e-06 0.000000e+00 1.707220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 608 + CG2_Lyso_75 O_Lyso_78 1 0.000000e+00 1.665329e-06 ; 0.329958 -1.665329e-06 0.000000e+00 2.906902e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 609 CG2_Lyso_75 CA_Lyso_79 1 1.018516e-02 2.018035e-04 ; 0.520188 1.285131e-01 1.272479e-01 1.073175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 611 CG2_Lyso_75 CB_Lyso_79 1 8.800075e-03 8.895286e-05 ; 0.464992 2.176471e-01 7.398822e-01 1.122773e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 612 CG2_Lyso_75 CG_Lyso_79 1 2.114093e-03 6.449074e-06 ; 0.380828 1.732569e-01 9.506496e-01 3.389355e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 613 CG2_Lyso_75 CD1_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 614 CG2_Lyso_75 CD2_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 615 - CG2_Lyso_75 CE_Lyso_85 1 0.000000e+00 1.581001e-05 ; 0.398026 -1.581001e-05 1.260225e-04 1.277850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 664 + CG2_Lyso_75 O_Lyso_79 1 0.000000e+00 1.570636e-06 ; 0.328352 -1.570636e-06 0.000000e+00 1.925462e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 617 + CG2_Lyso_75 CA_Lyso_80 1 0.000000e+00 2.459400e-05 ; 0.412955 -2.459400e-05 0.000000e+00 1.824322e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 619 + CG2_Lyso_75 CB_Lyso_80 1 0.000000e+00 1.157856e-05 ; 0.387827 -1.157856e-05 0.000000e+00 1.489772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 620 + CG2_Lyso_75 CG_Lyso_80 1 0.000000e+00 1.265153e-05 ; 0.390702 -1.265153e-05 0.000000e+00 2.740112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 621 + CG2_Lyso_75 CD_Lyso_80 1 0.000000e+00 1.298671e-05 ; 0.391554 -1.298671e-05 0.000000e+00 3.314685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 622 + CG2_Lyso_75 CZ_Lyso_80 1 0.000000e+00 5.017116e-06 ; 0.361719 -5.017116e-06 0.000000e+00 2.155662e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 624 + CG2_Lyso_75 NH1_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 625 + CG2_Lyso_75 NH2_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 626 + CG2_Lyso_75 ND2_Lyso_81 1 0.000000e+00 4.827440e-06 ; 0.360559 -4.827440e-06 0.000000e+00 1.663015e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 584 634 CG2_Lyso_75 CG_Lyso_88 1 3.392252e-03 2.903737e-05 ; 0.452284 9.907379e-02 9.695862e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 685 CG2_Lyso_75 CD1_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 686 CG2_Lyso_75 CD2_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 687 @@ -38373,8 +42856,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_75 CE2_Lyso_88 1 2.978277e-03 6.760265e-06 ; 0.362521 3.280247e-01 7.941869e-01 1.158500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 689 CG2_Lyso_75 CZ_Lyso_88 1 2.853657e-03 6.161844e-06 ; 0.359516 3.303945e-01 8.312418e-01 6.620750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 690 CG2_Lyso_75 OH_Lyso_88 1 1.081519e-03 8.686484e-07 ; 0.304884 3.366388e-01 9.373690e-01 8.486250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 584 691 - CG2_Lyso_75 NH1_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 754 - CG2_Lyso_75 NH2_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 755 CG2_Lyso_75 CA_Lyso_100 1 1.499919e-02 2.756787e-04 ; 0.513715 2.040199e-01 7.304968e-02 2.087250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 774 CG2_Lyso_75 CB_Lyso_100 1 6.024115e-03 5.824643e-05 ; 0.461561 1.557604e-01 2.886124e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 775 CG2_Lyso_75 CG1_Lyso_100 1 2.850699e-03 6.013787e-06 ; 0.358123 3.378272e-01 9.590522e-01 2.559000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 776 @@ -38389,6 +42870,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_75 N_Lyso_77 1 0.000000e+00 9.615481e-07 ; 0.315196 -9.615481e-07 1.000000e+00 9.358790e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 585 598 C_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.508501e-06 ; 0.341417 -2.508501e-06 1.000000e+00 5.185083e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 585 599 C_Lyso_75 C_Lyso_77 1 3.211167e-03 1.337386e-05 ; 0.401112 1.927565e-01 9.965846e-01 2.441482e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 585 600 + C_Lyso_75 O_Lyso_77 1 0.000000e+00 5.493882e-07 ; 0.300831 -5.493882e-07 0.000000e+00 4.227827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 585 601 C_Lyso_75 N_Lyso_78 1 1.642466e-03 2.519347e-06 ; 0.339598 2.676977e-01 9.999720e-01 5.792227e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 585 602 C_Lyso_75 CA_Lyso_78 1 4.065248e-03 1.660285e-05 ; 0.399806 2.488465e-01 9.999567e-01 8.324872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 603 C_Lyso_75 CB_Lyso_78 1 2.374058e-03 7.039872e-06 ; 0.379035 2.001511e-01 9.999861e-01 2.124893e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 604 @@ -38402,15 +42884,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_75 CG_Lyso_79 1 4.498516e-03 1.627508e-05 ; 0.391810 3.108532e-01 9.939214e-01 2.509347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 613 C_Lyso_75 CD1_Lyso_79 1 5.121208e-03 2.014650e-05 ; 0.397318 3.254507e-01 8.934748e-01 1.703335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 614 C_Lyso_75 CD2_Lyso_79 1 5.121208e-03 2.014650e-05 ; 0.397318 3.254507e-01 8.934748e-01 1.703335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 615 - C_Lyso_75 OH_Lyso_88 1 0.000000e+00 1.341305e-06 ; 0.324061 -1.341305e-06 4.598650e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 585 691 C_Lyso_75 CD_Lyso_100 1 4.264810e-03 3.290042e-05 ; 0.444512 1.382095e-01 2.058935e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 778 O_Lyso_75 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 586 O_Lyso_75 CB_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999577e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 589 O_Lyso_75 CG_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.138760e-01 6.611765e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 590 O_Lyso_75 CD_Lyso_76 1 0.000000e+00 3.592653e-06 ; 0.351791 -3.592653e-06 3.137922e-03 1.616533e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 591 - O_Lyso_75 CZ_Lyso_76 1 0.000000e+00 6.899460e-07 ; 0.306597 -6.899460e-07 5.461525e-04 9.128905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 593 - O_Lyso_75 NH1_Lyso_76 1 0.000000e+00 1.051176e-06 ; 0.317546 -1.051176e-06 5.389725e-04 7.501772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 594 - O_Lyso_75 NH2_Lyso_76 1 0.000000e+00 1.051176e-06 ; 0.317546 -1.051176e-06 5.389725e-04 7.501772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 595 + O_Lyso_75 NE_Lyso_76 1 0.000000e+00 9.461412e-07 ; 0.314772 -9.461412e-07 0.000000e+00 2.046468e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 592 + O_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.673278e-07 ; 0.301638 -5.673278e-07 5.461525e-04 9.128905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 593 + O_Lyso_75 NH1_Lyso_76 1 0.000000e+00 5.284276e-07 ; 0.299858 -5.284276e-07 0.000000e+00 2.790623e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 594 + O_Lyso_75 NH2_Lyso_76 1 0.000000e+00 5.284276e-07 ; 0.299858 -5.284276e-07 0.000000e+00 2.790623e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 595 O_Lyso_75 C_Lyso_76 1 0.000000e+00 3.500124e-07 ; 0.289739 -3.500124e-07 9.999805e-01 9.787371e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 596 O_Lyso_75 O_Lyso_76 1 0.000000e+00 2.395985e-06 ; 0.340113 -2.395985e-06 1.000000e+00 8.583081e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 586 597 O_Lyso_75 N_Lyso_77 1 0.000000e+00 1.447486e-06 ; 0.326125 -1.447486e-06 1.000000e+00 5.822728e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 598 @@ -38432,7 +42914,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 CD1_Lyso_79 1 1.563555e-03 2.063393e-06 ; 0.331191 2.961995e-01 9.598399e-01 3.212685e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 614 O_Lyso_75 CD2_Lyso_79 1 1.563555e-03 2.063393e-06 ; 0.331191 2.961995e-01 9.598399e-01 3.212685e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 615 O_Lyso_75 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 617 - O_Lyso_75 N_Lyso_80 1 0.000000e+00 6.053644e-07 ; 0.303274 -6.053644e-07 2.606575e-04 6.130000e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 618 O_Lyso_75 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 628 O_Lyso_75 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 633 O_Lyso_75 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 636 @@ -38442,10 +42923,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 667 O_Lyso_75 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 674 O_Lyso_75 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 681 - O_Lyso_75 CE1_Lyso_88 1 0.000000e+00 8.956845e-07 ; 0.313338 -8.956845e-07 8.364375e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 688 - O_Lyso_75 CE2_Lyso_88 1 0.000000e+00 8.956845e-07 ; 0.313338 -8.956845e-07 8.364375e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 689 - O_Lyso_75 CZ_Lyso_88 1 0.000000e+00 1.021574e-06 ; 0.316791 -1.021574e-06 3.089425e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 690 - O_Lyso_75 OH_Lyso_88 1 0.000000e+00 4.890802e-07 ; 0.297931 -4.890802e-07 1.499750e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 586 691 O_Lyso_75 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 693 O_Lyso_75 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 586 698 O_Lyso_75 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 586 699 @@ -38462,7 +42939,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 762 O_Lyso_75 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 767 O_Lyso_75 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 772 - O_Lyso_75 CD_Lyso_100 1 0.000000e+00 1.748486e-06 ; 0.331300 -1.748486e-06 4.974225e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 778 O_Lyso_75 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 780 O_Lyso_75 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 785 O_Lyso_75 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 788 @@ -38551,19 +43027,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_76 NH2_Lyso_76 1 0.000000e+00 4.018826e-07 ; 0.293095 -4.018826e-07 2.736172e-03 5.898687e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 595 N_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.572124e-06 ; 0.342130 -2.572124e-06 1.000000e+00 9.662135e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 599 N_Lyso_76 C_Lyso_77 1 2.160413e-03 1.103254e-05 ; 0.414976 1.057640e-01 2.698007e-01 3.525140e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 587 600 + N_Lyso_76 O_Lyso_77 1 0.000000e+00 2.794499e-07 ; 0.284354 -2.794499e-07 0.000000e+00 3.440221e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 587 601 N_Lyso_76 N_Lyso_78 1 2.827142e-03 9.791783e-06 ; 0.388973 2.040673e-01 5.263469e-01 1.037259e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 602 N_Lyso_76 CA_Lyso_78 1 1.019724e-02 1.111665e-04 ; 0.470885 2.338466e-01 5.132107e-01 5.702245e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 603 N_Lyso_76 CB_Lyso_78 1 8.001634e-03 8.634539e-05 ; 0.470085 1.853780e-01 4.125186e-01 1.164782e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 604 - N_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.950203e-06 ; 0.354583 -3.950203e-06 4.954250e-05 1.602762e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 605 - N_Lyso_76 CG2_Lyso_78 1 0.000000e+00 2.087026e-06 ; 0.336223 -2.087026e-06 1.309750e-04 6.804572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 606 + N_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.056573e-06 ; 0.335811 -2.056573e-06 4.954250e-05 1.602762e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 605 + N_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.081668e-06 ; 0.318303 -1.081668e-06 1.309750e-04 6.804572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 606 + N_Lyso_76 CD_Lyso_78 1 0.000000e+00 3.205319e-06 ; 0.348462 -3.205319e-06 0.000000e+00 4.341282e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 607 N_Lyso_76 N_Lyso_79 1 1.710281e-03 6.862943e-06 ; 0.398634 1.065527e-01 1.119664e-02 5.275000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 610 N_Lyso_76 CA_Lyso_79 1 1.117066e-02 1.273606e-04 ; 0.474416 2.449416e-01 1.605461e-01 3.414000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 611 N_Lyso_76 CB_Lyso_79 1 7.937796e-03 5.090203e-05 ; 0.431028 3.094602e-01 5.556219e-01 1.849800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 612 N_Lyso_76 CG_Lyso_79 1 9.962078e-03 7.657823e-05 ; 0.444248 3.239922e-01 7.348914e-01 1.131675e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 613 N_Lyso_76 CD1_Lyso_79 1 5.088359e-03 2.386853e-05 ; 0.409143 2.711876e-01 2.660336e-01 8.347600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 614 N_Lyso_76 CD2_Lyso_79 1 5.088359e-03 2.386853e-05 ; 0.409143 2.711876e-01 2.660336e-01 8.347600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 615 - N_Lyso_76 NH1_Lyso_80 1 0.000000e+00 1.162998e-06 ; 0.320232 -1.162998e-06 1.677600e-04 1.852575e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 625 - N_Lyso_76 NH2_Lyso_80 1 0.000000e+00 1.162998e-06 ; 0.320232 -1.162998e-06 1.677600e-04 1.852575e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 626 CA_Lyso_76 NE_Lyso_76 1 0.000000e+00 2.871064e-06 ; 0.345279 -2.871064e-06 9.999773e-01 9.996732e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 592 CA_Lyso_76 CZ_Lyso_76 1 0.000000e+00 3.108581e-06 ; 0.347574 -3.108581e-06 7.924011e-01 5.270060e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 588 593 CA_Lyso_76 NH1_Lyso_76 1 0.000000e+00 2.208518e-06 ; 0.337812 -2.208518e-06 3.369015e-02 1.922544e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 594 @@ -38573,9 +43049,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_76 N_Lyso_78 1 0.000000e+00 9.808160e-06 ; 0.382501 -9.808160e-06 9.999976e-01 3.208904e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 602 CA_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.463938e-05 ; 0.433987 -4.463938e-05 1.000000e+00 3.199481e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 603 CA_Lyso_76 CB_Lyso_78 1 6.508155e-03 1.475271e-04 ; 0.531989 7.177678e-02 9.876080e-01 2.481693e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 604 - CA_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.548991e-05 ; 0.425770 -3.548991e-05 6.710350e-04 1.723124e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 605 + CA_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.177394e-05 ; 0.421864 -3.177394e-05 6.710350e-04 1.723124e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 605 CA_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.310143e-04 ; 0.512846 -3.310143e-04 6.079550e-03 6.301007e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 588 606 + CA_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.706942e-05 ; 0.400576 -1.706942e-05 0.000000e+00 5.842171e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 588 607 CA_Lyso_76 C_Lyso_78 1 9.297041e-03 1.240794e-04 ; 0.487034 1.741526e-01 7.041528e-01 2.467622e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 588 608 + CA_Lyso_76 O_Lyso_78 1 0.000000e+00 2.612743e-06 ; 0.342577 -2.612743e-06 0.000000e+00 3.409584e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 588 609 CA_Lyso_76 N_Lyso_79 1 5.488997e-03 2.546057e-05 ; 0.408378 2.958407e-01 9.994329e-01 3.368382e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 610 CA_Lyso_76 CA_Lyso_79 1 8.685640e-03 7.643909e-05 ; 0.454380 2.467335e-01 9.999964e-01 8.670685e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 611 CA_Lyso_76 CB_Lyso_79 1 4.011042e-03 1.594935e-05 ; 0.398029 2.521805e-01 9.995091e-01 7.804070e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 612 @@ -38596,12 +43074,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_76 NH1_Lyso_76 1 0.000000e+00 9.752031e-07 ; 0.315567 -9.752031e-07 8.727781e-01 6.626453e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 594 CB_Lyso_76 NH2_Lyso_76 1 0.000000e+00 9.752031e-07 ; 0.315567 -9.752031e-07 8.727781e-01 6.626453e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 595 CB_Lyso_76 C_Lyso_77 1 0.000000e+00 1.146378e-04 ; 0.469473 -1.146378e-04 1.073654e-02 4.716212e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 589 600 + CB_Lyso_76 O_Lyso_77 1 0.000000e+00 2.172581e-06 ; 0.337350 -2.172581e-06 0.000000e+00 3.029851e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 589 601 + CB_Lyso_76 N_Lyso_78 1 0.000000e+00 3.534666e-06 ; 0.351314 -3.534666e-06 0.000000e+00 1.264261e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 602 + CB_Lyso_76 CA_Lyso_78 1 0.000000e+00 2.726038e-05 ; 0.416512 -2.726038e-05 0.000000e+00 1.287754e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 603 + CB_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.164818e-05 ; 0.421725 -3.164818e-05 0.000000e+00 1.104799e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 604 + CB_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.324719e-05 ; 0.411021 -2.324719e-05 0.000000e+00 8.118026e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 605 + CB_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.700147e-05 ; 0.400443 -1.700147e-05 0.000000e+00 2.886324e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 606 + CB_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.184450e-05 ; 0.388561 -1.184450e-05 0.000000e+00 4.124558e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 607 + CB_Lyso_76 C_Lyso_78 1 0.000000e+00 3.393766e-06 ; 0.350125 -3.393766e-06 0.000000e+00 2.244717e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 589 608 + CB_Lyso_76 O_Lyso_78 1 0.000000e+00 2.797192e-06 ; 0.344530 -2.797192e-06 0.000000e+00 3.613251e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 589 609 + CB_Lyso_76 N_Lyso_79 1 0.000000e+00 3.963955e-06 ; 0.354686 -3.963955e-06 0.000000e+00 2.405122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 610 CB_Lyso_76 CA_Lyso_79 1 9.590742e-03 2.223315e-04 ; 0.533980 1.034293e-01 6.358639e-02 8.689775e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 611 CB_Lyso_76 CB_Lyso_79 1 9.702936e-03 1.252340e-04 ; 0.484325 1.879420e-01 3.002325e-01 8.069217e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 612 CB_Lyso_76 CG_Lyso_79 1 7.621466e-03 1.485955e-04 ; 0.518793 9.772629e-02 1.629004e-01 2.484427e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 613 CB_Lyso_76 CD1_Lyso_79 1 3.730654e-03 3.579350e-05 ; 0.460967 9.720884e-02 9.034701e-02 1.391689e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 614 CB_Lyso_76 CD2_Lyso_79 1 3.730654e-03 3.579350e-05 ; 0.460967 9.720884e-02 9.034701e-02 1.391689e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 615 - CB_Lyso_76 CA_Lyso_80 1 0.000000e+00 3.419535e-05 ; 0.424454 -3.419535e-05 8.829025e-04 8.721725e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 619 CB_Lyso_76 CB_Lyso_80 1 7.701826e-03 1.177023e-04 ; 0.498156 1.259919e-01 1.627571e-02 9.621425e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 620 CB_Lyso_76 CG_Lyso_80 1 1.139782e-02 1.440770e-04 ; 0.482646 2.254180e-01 1.537336e-01 2.008895e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 621 CB_Lyso_76 CD_Lyso_80 1 7.995808e-03 6.441943e-05 ; 0.447740 2.481120e-01 2.998650e-01 2.531982e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 622 @@ -38614,12 +43101,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_76 O_Lyso_76 1 0.000000e+00 3.533528e-06 ; 0.351305 -3.533528e-06 9.992295e-01 9.656107e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 597 CG_Lyso_76 N_Lyso_77 1 0.000000e+00 1.068341e-05 ; 0.385235 -1.068341e-05 9.990028e-01 9.889964e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 598 CG_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.870848e-05 ; 0.418313 -2.870848e-05 5.034866e-01 5.181695e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 599 + CG_Lyso_76 C_Lyso_77 1 0.000000e+00 5.925875e-06 ; 0.366772 -5.925875e-06 0.000000e+00 1.815312e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 590 600 + CG_Lyso_76 O_Lyso_77 1 0.000000e+00 4.086978e-06 ; 0.355591 -4.086978e-06 0.000000e+00 1.610735e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 601 + CG_Lyso_76 N_Lyso_78 1 0.000000e+00 3.505054e-06 ; 0.351068 -3.505054e-06 0.000000e+00 3.269316e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 602 + CG_Lyso_76 CA_Lyso_78 1 0.000000e+00 2.478048e-05 ; 0.413215 -2.478048e-05 0.000000e+00 5.622521e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 603 + CG_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.196253e-05 ; 0.422072 -3.196253e-05 0.000000e+00 5.937754e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 604 + CG_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.309038e-05 ; 0.410789 -2.309038e-05 0.000000e+00 5.600287e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 605 + CG_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.419602e-05 ; 0.394470 -1.419602e-05 0.000000e+00 2.131887e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 606 + CG_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.067879e-05 ; 0.385221 -1.067879e-05 0.000000e+00 3.216856e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 607 + CG_Lyso_76 C_Lyso_78 1 0.000000e+00 3.193365e-06 ; 0.348354 -3.193365e-06 0.000000e+00 1.288298e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 590 608 + CG_Lyso_76 O_Lyso_78 1 0.000000e+00 3.907177e-06 ; 0.354260 -3.907177e-06 0.000000e+00 2.045578e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 609 CG_Lyso_76 CA_Lyso_79 1 0.000000e+00 1.245812e-04 ; 0.472739 -1.245812e-04 6.746102e-03 6.436925e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 611 CG_Lyso_76 CB_Lyso_79 1 8.036702e-03 1.063976e-04 ; 0.486380 1.517624e-01 1.185957e-01 6.394332e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 612 CG_Lyso_76 CG_Lyso_79 1 0.000000e+00 8.791556e-05 ; 0.459204 -8.791556e-05 9.335281e-02 2.437428e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 613 CG_Lyso_76 CD1_Lyso_79 1 2.562713e-03 1.634098e-05 ; 0.430622 1.004759e-01 1.047742e-01 1.515584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 614 CG_Lyso_76 CD2_Lyso_79 1 2.562713e-03 1.634098e-05 ; 0.430622 1.004759e-01 1.047742e-01 1.515584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 615 - CG_Lyso_76 N_Lyso_80 1 0.000000e+00 6.757046e-06 ; 0.370806 -6.757046e-06 5.987500e-06 1.293900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 618 CG_Lyso_76 CA_Lyso_80 1 1.331107e-02 3.049914e-04 ; 0.532941 1.452374e-01 2.357079e-02 1.235615e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 619 CG_Lyso_76 CB_Lyso_80 1 1.256247e-02 1.537118e-04 ; 0.480034 2.566745e-01 2.012108e-01 1.269372e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 620 CG_Lyso_76 CG_Lyso_80 1 5.574175e-03 3.149386e-05 ; 0.422028 2.466467e-01 2.793350e-01 2.426085e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 621 @@ -38632,13 +43128,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_76 O_Lyso_76 1 0.000000e+00 1.371799e-06 ; 0.324669 -1.371799e-06 2.409830e-01 2.916402e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 597 CD_Lyso_76 N_Lyso_77 1 0.000000e+00 8.396244e-06 ; 0.377578 -8.396244e-06 1.724369e-01 3.253782e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 598 CD_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.295351e-05 ; 0.410586 -2.295351e-05 1.959833e-02 1.179864e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 599 - CD_Lyso_76 C_Lyso_77 1 0.000000e+00 9.083572e-06 ; 0.380062 -9.083572e-06 4.150000e-06 2.518175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 600 + CD_Lyso_76 C_Lyso_77 1 0.000000e+00 3.420127e-06 ; 0.350351 -3.420127e-06 4.150000e-06 2.518175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 600 + CD_Lyso_76 O_Lyso_77 1 0.000000e+00 2.110067e-06 ; 0.336531 -2.110067e-06 0.000000e+00 6.353397e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 601 + CD_Lyso_76 N_Lyso_78 1 0.000000e+00 1.800907e-06 ; 0.332117 -1.800907e-06 0.000000e+00 6.650402e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 602 + CD_Lyso_76 CA_Lyso_78 1 0.000000e+00 1.783303e-05 ; 0.402040 -1.783303e-05 0.000000e+00 2.484927e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 603 + CD_Lyso_76 CB_Lyso_78 1 0.000000e+00 2.615172e-05 ; 0.415074 -2.615172e-05 0.000000e+00 4.637310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 604 + CD_Lyso_76 CG1_Lyso_78 1 0.000000e+00 1.587283e-05 ; 0.398157 -1.587283e-05 0.000000e+00 4.341079e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 605 + CD_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.429485e-05 ; 0.394698 -1.429485e-05 0.000000e+00 1.726191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 606 + CD_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.128032e-05 ; 0.386984 -1.128032e-05 0.000000e+00 3.127426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 607 + CD_Lyso_76 C_Lyso_78 1 0.000000e+00 2.145097e-06 ; 0.336993 -2.145097e-06 0.000000e+00 6.183210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 608 + CD_Lyso_76 O_Lyso_78 1 0.000000e+00 2.589059e-06 ; 0.342317 -2.589059e-06 0.000000e+00 1.488061e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 609 CD_Lyso_76 CA_Lyso_79 1 0.000000e+00 6.365697e-05 ; 0.447013 -6.365697e-05 1.959621e-02 6.086275e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 611 CD_Lyso_76 CB_Lyso_79 1 1.876578e-03 1.065507e-05 ; 0.422375 8.262605e-02 3.160314e-02 6.445055e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 612 CD_Lyso_76 CG_Lyso_79 1 0.000000e+00 5.257500e-05 ; 0.439945 -5.257500e-05 1.952230e-02 2.558552e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 613 CD_Lyso_76 CD1_Lyso_79 1 0.000000e+00 4.563766e-06 ; 0.358875 -4.563766e-06 2.124244e-02 2.055047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 614 CD_Lyso_76 CD2_Lyso_79 1 0.000000e+00 4.563766e-06 ; 0.358875 -4.563766e-06 2.124244e-02 2.055047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 615 - CD_Lyso_76 C_Lyso_79 1 0.000000e+00 6.415461e-06 ; 0.369206 -6.415461e-06 1.324552e-03 5.981575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 616 CD_Lyso_76 CA_Lyso_80 1 8.429526e-03 1.511589e-04 ; 0.511609 1.175202e-01 1.780409e-02 1.855267e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 619 CD_Lyso_76 CB_Lyso_80 1 4.402302e-03 3.748113e-05 ; 0.451879 1.292668e-01 2.759293e-02 2.293605e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 620 CD_Lyso_76 CG_Lyso_80 1 3.867677e-03 2.270096e-05 ; 0.424716 1.647389e-01 8.902740e-02 3.739427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 621 @@ -38647,15 +43151,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_76 CZ_Lyso_80 1 1.612007e-03 2.857479e-06 ; 0.347885 2.273478e-01 2.727697e-01 3.434450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 624 CD_Lyso_76 NH1_Lyso_80 1 1.085150e-03 1.465540e-06 ; 0.332469 2.008730e-01 2.386469e-01 5.001100e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 625 CD_Lyso_76 NH2_Lyso_80 1 1.085150e-03 1.465540e-06 ; 0.332469 2.008730e-01 2.386469e-01 5.001100e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 626 + CD_Lyso_76 ND2_Lyso_81 1 0.000000e+00 6.508437e-06 ; 0.369649 -6.508437e-06 0.000000e+00 1.730837e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 591 634 NE_Lyso_76 C_Lyso_76 1 0.000000e+00 9.033086e-07 ; 0.313559 -9.033086e-07 5.714587e-02 9.056689e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 596 NE_Lyso_76 O_Lyso_76 1 0.000000e+00 1.140172e-07 ; 0.263885 -1.140172e-07 1.759527e-02 2.196237e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 597 NE_Lyso_76 N_Lyso_77 1 0.000000e+00 6.196840e-07 ; 0.303865 -6.196840e-07 2.193237e-03 1.804556e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 598 - NE_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.937121e-06 ; 0.334141 -1.937121e-06 5.950225e-04 6.062947e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 599 + NE_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.440189e-06 ; 0.325988 -1.440189e-06 5.950225e-04 6.062947e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 599 + NE_Lyso_76 C_Lyso_77 1 0.000000e+00 1.633334e-06 ; 0.329425 -1.633334e-06 0.000000e+00 2.480162e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 600 + NE_Lyso_76 O_Lyso_77 1 0.000000e+00 5.331611e-07 ; 0.300081 -5.331611e-07 0.000000e+00 1.447270e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 601 + NE_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.755157e-06 ; 0.378898 -8.755157e-06 0.000000e+00 3.993070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 603 + NE_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.021847e-06 ; 0.361747 -5.021847e-06 0.000000e+00 1.220395e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 604 + NE_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.340688e-06 ; 0.349666 -3.340688e-06 0.000000e+00 1.094164e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 605 + NE_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.116953e-06 ; 0.355807 -4.116953e-06 0.000000e+00 6.000922e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 606 + NE_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.999422e-06 ; 0.335024 -1.999422e-06 0.000000e+00 1.065669e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 607 + NE_Lyso_76 C_Lyso_78 1 0.000000e+00 1.515585e-06 ; 0.327377 -1.515585e-06 0.000000e+00 1.488128e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 608 + NE_Lyso_76 O_Lyso_78 1 0.000000e+00 5.704903e-07 ; 0.301778 -5.704903e-07 0.000000e+00 4.951352e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 609 NE_Lyso_76 CB_Lyso_79 1 2.407372e-03 1.204668e-05 ; 0.413575 1.202704e-01 1.457895e-02 1.375542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 612 NE_Lyso_76 CG_Lyso_79 1 0.000000e+00 2.435169e-05 ; 0.412614 -2.435169e-05 7.057825e-03 7.630525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 613 NE_Lyso_76 CD1_Lyso_79 1 0.000000e+00 3.057303e-06 ; 0.347092 -3.057303e-06 1.146850e-02 8.019102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 614 NE_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.057303e-06 ; 0.347092 -3.057303e-06 1.146850e-02 8.019102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 615 - NE_Lyso_76 N_Lyso_80 1 0.000000e+00 1.412446e-06 ; 0.325460 -1.412446e-06 2.599750e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 618 NE_Lyso_76 CB_Lyso_80 1 1.874838e-03 8.958934e-06 ; 0.410408 9.808692e-02 9.513475e-03 5.170125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 620 NE_Lyso_76 CG_Lyso_80 1 8.990678e-04 1.681897e-06 ; 0.351022 1.201505e-01 1.454534e-02 1.180055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 621 NE_Lyso_76 CD_Lyso_80 1 1.623420e-03 3.878617e-06 ; 0.365629 1.698733e-01 4.412042e-02 1.678855e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 622 @@ -38665,15 +43178,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_76 NH2_Lyso_80 1 1.156122e-03 1.412487e-06 ; 0.326962 2.365720e-01 1.366642e-01 1.114052e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 626 CZ_Lyso_76 C_Lyso_76 1 0.000000e+00 1.400551e-06 ; 0.325231 -1.400551e-06 1.637022e-02 9.021175e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 596 CZ_Lyso_76 O_Lyso_76 1 0.000000e+00 9.561308e-07 ; 0.315048 -9.561308e-07 1.337597e-02 5.344510e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 597 - CZ_Lyso_76 N_Lyso_77 1 0.000000e+00 6.733883e-07 ; 0.305977 -6.733883e-07 1.000085e-03 6.072435e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 598 - CZ_Lyso_76 CA_Lyso_77 1 0.000000e+00 8.089922e-06 ; 0.376411 -8.089922e-06 8.426150e-04 5.168220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 599 + CZ_Lyso_76 N_Lyso_77 1 0.000000e+00 5.892102e-07 ; 0.302591 -5.892102e-07 1.000085e-03 6.072435e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 598 + CZ_Lyso_76 CA_Lyso_77 1 0.000000e+00 7.570520e-06 ; 0.374335 -7.570520e-06 8.426150e-04 5.168220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 599 + CZ_Lyso_76 C_Lyso_77 1 0.000000e+00 2.713344e-06 ; 0.343657 -2.713344e-06 0.000000e+00 1.923655e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 600 + CZ_Lyso_76 O_Lyso_77 1 0.000000e+00 1.037149e-06 ; 0.317190 -1.037149e-06 0.000000e+00 8.716170e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 601 + CZ_Lyso_76 CA_Lyso_78 1 0.000000e+00 1.500374e-05 ; 0.396293 -1.500374e-05 0.000000e+00 3.833095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 603 + CZ_Lyso_76 CB_Lyso_78 1 0.000000e+00 6.972764e-06 ; 0.371778 -6.972764e-06 0.000000e+00 1.128701e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 604 + CZ_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.466231e-06 ; 0.350742 -3.466231e-06 0.000000e+00 9.295857e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 605 + CZ_Lyso_76 CG2_Lyso_78 1 0.000000e+00 2.858888e-06 ; 0.345157 -2.858888e-06 0.000000e+00 7.073800e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 606 + CZ_Lyso_76 CD_Lyso_78 1 0.000000e+00 3.077082e-06 ; 0.347279 -3.077082e-06 0.000000e+00 1.193470e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 607 + CZ_Lyso_76 O_Lyso_78 1 0.000000e+00 9.485049e-07 ; 0.314838 -9.485049e-07 0.000000e+00 3.769780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 609 CZ_Lyso_76 CA_Lyso_79 1 2.860678e-03 2.384231e-05 ; 0.450277 8.580835e-02 1.110867e-02 2.130905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 611 CZ_Lyso_76 CB_Lyso_79 1 1.315982e-03 3.570653e-06 ; 0.373465 1.212530e-01 2.668063e-02 2.587548e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 612 CZ_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.491325e-06 ; 0.381456 -9.491325e-06 2.245720e-02 1.230013e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 613 CZ_Lyso_76 CD1_Lyso_79 1 0.000000e+00 1.443174e-06 ; 0.326044 -1.443174e-06 2.345286e-02 1.285381e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 614 CZ_Lyso_76 CD2_Lyso_79 1 0.000000e+00 1.443174e-06 ; 0.326044 -1.443174e-06 2.345286e-02 1.285381e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 615 CZ_Lyso_76 C_Lyso_79 1 1.429797e-03 6.698327e-06 ; 0.409055 7.629966e-02 6.255523e-03 2.494225e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 616 - CZ_Lyso_76 O_Lyso_79 1 0.000000e+00 1.179093e-06 ; 0.320599 -1.179093e-06 8.884750e-05 7.229850e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 617 CZ_Lyso_76 N_Lyso_80 1 9.627360e-04 3.046683e-06 ; 0.383166 7.605490e-02 6.226130e-03 1.715750e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 618 CZ_Lyso_76 CA_Lyso_80 1 2.833781e-03 1.833890e-05 ; 0.431686 1.094711e-01 1.184339e-02 1.102862e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 619 CZ_Lyso_76 CB_Lyso_80 1 1.618127e-03 5.247763e-06 ; 0.384734 1.247358e-01 1.588705e-02 1.272052e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 620 @@ -38683,11 +43203,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_76 CZ_Lyso_80 1 1.124904e-03 2.024803e-06 ; 0.348774 1.562384e-01 4.836232e-02 2.392362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 624 CZ_Lyso_76 NH1_Lyso_80 1 8.568873e-04 1.056243e-06 ; 0.327446 1.737895e-01 6.856880e-02 2.419762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 625 CZ_Lyso_76 NH2_Lyso_80 1 8.568873e-04 1.056243e-06 ; 0.327446 1.737895e-01 6.856880e-02 2.419762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 626 + CZ_Lyso_76 ND2_Lyso_81 1 0.000000e+00 2.645423e-06 ; 0.342932 -2.645423e-06 0.000000e+00 1.626320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 593 634 NH1_Lyso_76 C_Lyso_76 1 0.000000e+00 1.086800e-06 ; 0.318429 -1.086800e-06 7.728872e-03 7.770885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 594 596 NH1_Lyso_76 O_Lyso_76 1 0.000000e+00 2.108830e-07 ; 0.277760 -2.108830e-07 8.526552e-03 4.540440e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 597 - NH1_Lyso_76 N_Lyso_77 1 0.000000e+00 1.018119e-06 ; 0.316701 -1.018119e-06 4.954425e-04 9.466150e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 598 - NH1_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.929614e-06 ; 0.345860 -2.929614e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 599 - NH1_Lyso_76 N_Lyso_79 1 0.000000e+00 1.178563e-06 ; 0.320587 -1.178563e-06 1.493350e-04 4.293750e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 610 + NH1_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.333908e-06 ; 0.339370 -2.333908e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 599 + NH1_Lyso_76 O_Lyso_77 1 0.000000e+00 5.634483e-07 ; 0.301466 -5.634483e-07 0.000000e+00 4.498142e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 601 + NH1_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.611453e-06 ; 0.378376 -8.611453e-06 0.000000e+00 3.526985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 603 + NH1_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.432285e-06 ; 0.364123 -5.432285e-06 0.000000e+00 1.058977e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 604 + NH1_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.724525e-06 ; 0.352849 -3.724525e-06 0.000000e+00 8.358012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 605 + NH1_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.190001e-06 ; 0.348323 -3.190001e-06 0.000000e+00 4.185525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 594 606 + NH1_Lyso_76 CD_Lyso_78 1 0.000000e+00 4.451051e-06 ; 0.358128 -4.451051e-06 0.000000e+00 9.077760e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 594 607 + NH1_Lyso_76 O_Lyso_78 1 0.000000e+00 5.038643e-07 ; 0.298671 -5.038643e-07 0.000000e+00 1.996545e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 609 NH1_Lyso_76 CA_Lyso_79 1 2.163360e-03 1.188185e-05 ; 0.420042 9.847219e-02 1.366270e-02 2.054032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 611 NH1_Lyso_76 CB_Lyso_79 1 6.818854e-04 9.410700e-07 ; 0.333671 1.235210e-01 2.718078e-02 2.523482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 612 NH1_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.969229e-06 ; 0.383020 -9.969229e-06 2.243270e-02 8.962757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 613 @@ -38702,12 +43228,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_76 NE_Lyso_80 1 6.216515e-04 7.492394e-07 ; 0.326221 1.289476e-01 1.736299e-02 1.452155e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 623 NH1_Lyso_76 CZ_Lyso_80 1 5.418279e-04 5.527100e-07 ; 0.317278 1.327900e-01 4.074455e-02 3.164807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 594 624 NH1_Lyso_76 NH1_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 625 - NH1_Lyso_76 NH2_Lyso_80 1 3.646730e-04 2.687224e-07 ; 0.300538 1.237210e-01 4.289463e-02 3.967072e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 626 + NH1_Lyso_76 NH2_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 626 + NH1_Lyso_76 ND2_Lyso_81 1 0.000000e+00 1.549612e-06 ; 0.327983 -1.549612e-06 0.000000e+00 1.730232e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 594 634 NH2_Lyso_76 C_Lyso_76 1 0.000000e+00 1.086800e-06 ; 0.318429 -1.086800e-06 7.728872e-03 7.770885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 595 596 NH2_Lyso_76 O_Lyso_76 1 0.000000e+00 2.108830e-07 ; 0.277760 -2.108830e-07 8.526552e-03 4.540440e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 597 - NH2_Lyso_76 N_Lyso_77 1 0.000000e+00 1.018119e-06 ; 0.316701 -1.018119e-06 4.954425e-04 9.466150e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 598 - NH2_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.929614e-06 ; 0.345860 -2.929614e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 599 - NH2_Lyso_76 N_Lyso_79 1 0.000000e+00 1.178563e-06 ; 0.320587 -1.178563e-06 1.493350e-04 4.293750e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 610 + NH2_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.333908e-06 ; 0.339370 -2.333908e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 599 + NH2_Lyso_76 O_Lyso_77 1 0.000000e+00 5.634483e-07 ; 0.301466 -5.634483e-07 0.000000e+00 4.498142e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 601 + NH2_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.611453e-06 ; 0.378376 -8.611453e-06 0.000000e+00 3.526985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 603 + NH2_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.432285e-06 ; 0.364123 -5.432285e-06 0.000000e+00 1.058977e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 604 + NH2_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.724525e-06 ; 0.352849 -3.724525e-06 0.000000e+00 8.358012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 605 + NH2_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.190001e-06 ; 0.348323 -3.190001e-06 0.000000e+00 4.185525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 595 606 + NH2_Lyso_76 CD_Lyso_78 1 0.000000e+00 4.451051e-06 ; 0.358128 -4.451051e-06 0.000000e+00 9.077760e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 595 607 + NH2_Lyso_76 O_Lyso_78 1 0.000000e+00 5.038643e-07 ; 0.298671 -5.038643e-07 0.000000e+00 1.996545e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 609 NH2_Lyso_76 CA_Lyso_79 1 2.163360e-03 1.188185e-05 ; 0.420042 9.847219e-02 1.366270e-02 2.054032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 611 NH2_Lyso_76 CB_Lyso_79 1 6.818854e-04 9.410700e-07 ; 0.333671 1.235210e-01 2.718078e-02 2.523482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 612 NH2_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.969229e-06 ; 0.383020 -9.969229e-06 2.243270e-02 8.962757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 613 @@ -38723,13 +43255,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_76 CZ_Lyso_80 1 5.418279e-04 5.527100e-07 ; 0.317278 1.327900e-01 4.074455e-02 3.164807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 595 624 NH2_Lyso_76 NH1_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 625 NH2_Lyso_76 NH2_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 626 + NH2_Lyso_76 ND2_Lyso_81 1 0.000000e+00 1.549612e-06 ; 0.327983 -1.549612e-06 0.000000e+00 1.730232e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 595 634 C_Lyso_76 O_Lyso_77 1 0.000000e+00 7.151417e-06 ; 0.372563 -7.151417e-06 9.999871e-01 8.801811e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 596 601 C_Lyso_76 N_Lyso_78 1 0.000000e+00 1.935782e-06 ; 0.334122 -1.935782e-06 1.000000e+00 9.296700e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 602 C_Lyso_76 CA_Lyso_78 1 0.000000e+00 6.028017e-06 ; 0.367295 -6.028017e-06 1.000000e+00 6.306277e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 603 C_Lyso_76 CB_Lyso_78 1 3.514345e-03 4.169325e-05 ; 0.477570 7.405650e-02 9.295017e-01 2.235435e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 604 - C_Lyso_76 CG1_Lyso_78 1 0.000000e+00 6.785206e-06 ; 0.370934 -6.785206e-06 4.854050e-04 1.434001e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 605 - C_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.626864e-06 ; 0.359286 -4.626864e-06 2.600450e-04 4.924323e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 606 + C_Lyso_76 CG1_Lyso_78 1 0.000000e+00 5.731856e-06 ; 0.365756 -5.731856e-06 4.854050e-04 1.434001e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 605 + C_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.390049e-06 ; 0.350093 -3.390049e-06 2.600450e-04 4.924323e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 606 + C_Lyso_76 CD_Lyso_78 1 0.000000e+00 2.590804e-06 ; 0.342336 -2.590804e-06 0.000000e+00 2.056218e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 607 C_Lyso_76 C_Lyso_78 1 3.132502e-03 1.501105e-05 ; 0.410601 1.634224e-01 9.406513e-01 4.052398e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 596 608 + C_Lyso_76 O_Lyso_78 1 0.000000e+00 5.161220e-07 ; 0.299270 -5.161220e-07 0.000000e+00 3.337765e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 596 609 C_Lyso_76 N_Lyso_79 1 1.846540e-03 3.154692e-06 ; 0.345753 2.702094e-01 9.993417e-01 5.515460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 610 C_Lyso_76 CA_Lyso_79 1 4.741582e-03 2.153370e-05 ; 0.406942 2.610165e-01 9.994818e-01 6.583662e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 611 C_Lyso_76 CB_Lyso_79 1 4.021026e-03 1.476184e-05 ; 0.392766 2.738250e-01 9.938843e-01 5.116675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 612 @@ -38746,15 +43281,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_76 CZ_Lyso_80 1 2.747035e-03 6.301127e-06 ; 0.363155 2.993989e-01 4.578229e-01 5.120925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 596 624 C_Lyso_76 NH1_Lyso_80 1 1.515682e-03 1.976285e-06 ; 0.330527 2.906073e-01 3.865685e-01 4.722475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 625 C_Lyso_76 NH2_Lyso_80 1 1.515682e-03 1.976285e-06 ; 0.330527 2.906073e-01 3.865685e-01 4.722475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 626 - C_Lyso_76 CB_Lyso_108 1 0.000000e+00 1.007778e-05 ; 0.383366 -1.007778e-05 3.014250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 838 - C_Lyso_76 OE1_Lyso_108 1 0.000000e+00 7.778164e-07 ; 0.309675 -7.778164e-07 4.993975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 596 841 - C_Lyso_76 OE2_Lyso_108 1 0.000000e+00 7.778164e-07 ; 0.309675 -7.778164e-07 4.993975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 596 842 O_Lyso_76 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 597 O_Lyso_76 C_Lyso_77 1 0.000000e+00 3.466610e-07 ; 0.289507 -3.466610e-07 1.000000e+00 9.972543e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 600 O_Lyso_76 O_Lyso_77 1 0.000000e+00 3.354324e-06 ; 0.349784 -3.354324e-06 9.999998e-01 9.613768e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 601 O_Lyso_76 N_Lyso_78 1 0.000000e+00 2.166684e-06 ; 0.337274 -2.166684e-06 9.948396e-01 4.397911e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 602 O_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.008987e-06 ; 0.355020 -4.008987e-06 9.752836e-01 2.538309e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 597 603 O_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.953465e-05 ; 0.429617 -3.953465e-05 1.978489e-02 8.286296e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 597 604 + O_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.441136e-06 ; 0.340643 -2.441136e-06 0.000000e+00 7.767238e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 597 605 + O_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.927230e-06 ; 0.333998 -1.927230e-06 0.000000e+00 2.941260e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 597 606 + O_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.361441e-06 ; 0.324464 -1.361441e-06 0.000000e+00 2.213678e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 597 607 O_Lyso_76 C_Lyso_78 1 1.698083e-03 3.970995e-06 ; 0.364326 1.815343e-01 7.730703e-01 2.350400e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 608 O_Lyso_76 O_Lyso_78 1 0.000000e+00 5.856483e-05 ; 0.443918 -5.856483e-05 2.956049e-01 1.322722e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 609 O_Lyso_76 N_Lyso_79 1 6.781098e-04 4.418503e-07 ; 0.294439 2.601746e-01 9.888030e-01 6.619692e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 610 @@ -38774,8 +43309,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_76 CZ_Lyso_80 1 1.295500e-03 1.451639e-06 ; 0.322283 2.890388e-01 3.750752e-01 9.946625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 624 O_Lyso_76 NH1_Lyso_80 1 5.689243e-04 3.567435e-07 ; 0.292561 2.268260e-01 1.148272e-01 1.460380e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 625 O_Lyso_76 NH2_Lyso_80 1 5.689243e-04 3.567435e-07 ; 0.292561 2.268260e-01 1.148272e-01 1.460380e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 626 - O_Lyso_76 O_Lyso_80 1 0.000000e+00 5.385206e-06 ; 0.363859 -5.385206e-06 7.935000e-06 1.154635e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 628 - O_Lyso_76 N_Lyso_81 1 0.000000e+00 8.117922e-07 ; 0.310780 -8.117922e-07 1.563000e-05 5.604000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 629 + O_Lyso_76 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 628 O_Lyso_76 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 633 O_Lyso_76 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 636 O_Lyso_76 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 641 @@ -38884,12 +43418,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_77 CA_Lyso_78 1 0.000000e+00 5.095313e-06 ; 0.362185 -5.095313e-06 1.000000e+00 9.998704e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 603 N_Lyso_77 CB_Lyso_78 1 0.000000e+00 1.262512e-05 ; 0.390634 -1.262512e-05 9.911831e-01 3.111477e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 604 N_Lyso_77 CG1_Lyso_78 1 0.000000e+00 3.187776e-06 ; 0.348303 -3.187776e-06 1.762922e-03 1.914306e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 605 - N_Lyso_77 CG2_Lyso_78 1 0.000000e+00 3.266740e-06 ; 0.349014 -3.266740e-06 5.496500e-05 5.991692e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 606 + N_Lyso_77 CG2_Lyso_78 1 0.000000e+00 1.897345e-06 ; 0.333564 -1.897345e-06 5.496500e-05 5.991692e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 606 + N_Lyso_77 CD_Lyso_78 1 0.000000e+00 1.507607e-06 ; 0.327233 -1.507607e-06 0.000000e+00 1.093644e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 607 N_Lyso_77 C_Lyso_78 1 2.368869e-03 1.157353e-05 ; 0.411928 1.212150e-01 4.915619e-01 4.770764e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 598 608 + N_Lyso_77 O_Lyso_78 1 0.000000e+00 2.212173e-07 ; 0.278870 -2.212173e-07 0.000000e+00 1.504536e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 598 609 N_Lyso_77 N_Lyso_79 1 3.115979e-03 9.583260e-06 ; 0.381347 2.532887e-01 7.595042e-01 5.805020e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 598 610 N_Lyso_77 CA_Lyso_79 1 1.169407e-02 1.189853e-04 ; 0.465502 2.873280e-01 6.530121e-01 2.592560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 611 N_Lyso_77 CB_Lyso_79 1 4.944197e-03 3.792047e-05 ; 0.444082 1.611602e-01 3.202142e-02 1.096472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 612 - N_Lyso_77 CG_Lyso_79 1 0.000000e+00 5.779446e-06 ; 0.366008 -5.779446e-06 1.264325e-04 9.662620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 613 + N_Lyso_77 CG_Lyso_79 1 0.000000e+00 2.962132e-06 ; 0.346179 -2.962132e-06 1.264325e-04 9.662620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 613 + N_Lyso_77 CD1_Lyso_79 1 0.000000e+00 3.077953e-06 ; 0.347287 -3.077953e-06 0.000000e+00 3.203912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 614 + N_Lyso_77 CD2_Lyso_79 1 0.000000e+00 3.077953e-06 ; 0.347287 -3.077953e-06 0.000000e+00 3.203912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 615 N_Lyso_77 N_Lyso_80 1 2.706932e-03 1.050161e-05 ; 0.396396 1.744370e-01 4.134232e-02 1.961500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 598 618 N_Lyso_77 CA_Lyso_80 1 1.114909e-02 1.247598e-04 ; 0.472940 2.490830e-01 1.738637e-01 4.430325e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 619 N_Lyso_77 CB_Lyso_80 1 7.094398e-03 4.225205e-05 ; 0.425751 2.977991e-01 4.439440e-01 1.114567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 620 @@ -38912,8 +43450,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_77 N_Lyso_79 1 0.000000e+00 3.154889e-06 ; 0.348002 -3.154889e-06 1.000000e+00 2.678307e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 610 CA_Lyso_77 CA_Lyso_79 1 3.933746e-03 5.137073e-05 ; 0.485272 7.530726e-02 9.996467e-01 2.346961e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 611 CA_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.644558e-05 ; 0.415460 -2.644558e-05 9.330392e-02 5.853511e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 612 - CA_Lyso_77 CG_Lyso_79 1 0.000000e+00 5.531897e-05 ; 0.441814 -5.531897e-05 4.270000e-06 1.398211e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 613 + CA_Lyso_77 CG_Lyso_79 1 0.000000e+00 2.701174e-05 ; 0.416194 -2.701174e-05 4.270000e-06 1.398211e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 613 + CA_Lyso_77 CD1_Lyso_79 1 0.000000e+00 8.363927e-06 ; 0.377457 -8.363927e-06 0.000000e+00 4.116580e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 614 + CA_Lyso_77 CD2_Lyso_79 1 0.000000e+00 8.363927e-06 ; 0.377457 -8.363927e-06 0.000000e+00 4.116580e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 615 CA_Lyso_77 C_Lyso_79 1 5.968050e-03 6.041919e-05 ; 0.465111 1.473771e-01 1.989649e-01 1.167213e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 616 + CA_Lyso_77 O_Lyso_79 1 0.000000e+00 1.358174e-06 ; 0.324399 -1.358174e-06 0.000000e+00 1.890831e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 599 617 CA_Lyso_77 N_Lyso_80 1 4.596046e-03 1.827750e-05 ; 0.398036 2.889296e-01 9.871146e-01 3.800065e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 618 CA_Lyso_77 CA_Lyso_80 1 7.839355e-03 6.604922e-05 ; 0.451091 2.326124e-01 9.993926e-01 1.137105e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 619 CA_Lyso_77 CB_Lyso_80 1 3.480669e-03 1.253913e-05 ; 0.391532 2.415450e-01 9.942153e-01 9.525670e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 620 @@ -38924,19 +43465,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_77 NH1_Lyso_80 1 7.541976e-04 5.874440e-07 ; 0.303329 2.420716e-01 5.053151e-01 4.792665e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 625 CA_Lyso_77 NH2_Lyso_80 1 7.541976e-04 5.874440e-07 ; 0.303329 2.420716e-01 5.053151e-01 4.792665e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 626 CA_Lyso_77 C_Lyso_80 1 7.878692e-03 8.126893e-05 ; 0.466565 1.909518e-01 7.802194e-02 1.978965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 627 + CA_Lyso_77 O_Lyso_80 1 0.000000e+00 2.245478e-06 ; 0.338280 -2.245478e-06 0.000000e+00 3.038075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 599 628 CA_Lyso_77 N_Lyso_81 1 7.302878e-03 5.605940e-05 ; 0.444146 2.378371e-01 1.400322e-01 2.971975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 629 CA_Lyso_77 CA_Lyso_81 1 2.347112e-02 5.393291e-04 ; 0.533196 2.553605e-01 2.741166e-01 2.013237e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 630 CA_Lyso_77 CB_Lyso_81 1 1.686755e-02 2.430484e-04 ; 0.493295 2.926519e-01 4.020807e-01 1.274220e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 631 - CA_Lyso_77 CG_Lyso_81 1 0.000000e+00 7.838108e-06 ; 0.375420 -7.838108e-06 3.047050e-04 1.012992e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 632 CA_Lyso_77 ND2_Lyso_81 1 2.117413e-03 9.214201e-06 ; 0.404056 1.216448e-01 2.098548e-02 2.019932e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 599 634 - CA_Lyso_77 CG_Lyso_84 1 0.000000e+00 4.618232e-05 ; 0.435217 -4.618232e-05 7.504500e-05 4.774750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 654 CA_Lyso_77 CD1_Lyso_84 1 6.316569e-03 7.632933e-05 ; 0.479036 1.306806e-01 1.781244e-02 1.608575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 655 CA_Lyso_77 CD2_Lyso_84 1 6.316569e-03 7.632933e-05 ; 0.479036 1.306806e-01 1.781244e-02 1.608575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 656 - CA_Lyso_77 CA_Lyso_103 1 0.000000e+00 4.237802e-05 ; 0.432111 -4.237802e-05 1.640950e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 798 CA_Lyso_77 CB_Lyso_103 1 9.072279e-03 1.579532e-04 ; 0.509099 1.302700e-01 1.767226e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 799 CA_Lyso_77 CG1_Lyso_103 1 4.687885e-03 2.549443e-05 ; 0.419351 2.155006e-01 9.110923e-02 2.495000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 800 CA_Lyso_77 CG2_Lyso_103 1 4.687885e-03 2.549443e-05 ; 0.419351 2.155006e-01 9.110923e-02 2.495000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 801 - CA_Lyso_77 N_Lyso_108 1 0.000000e+00 5.422319e-06 ; 0.364068 -5.422319e-06 6.440250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 836 CA_Lyso_77 CA_Lyso_108 1 1.423411e-02 2.074360e-04 ; 0.494226 2.441836e-01 1.582212e-01 1.375000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 837 CA_Lyso_77 CB_Lyso_108 1 4.493523e-03 1.672066e-05 ; 0.393651 3.018983e-01 4.803803e-01 2.498500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 838 CA_Lyso_77 CG_Lyso_108 1 2.723526e-03 5.666718e-06 ; 0.357300 3.272438e-01 7.823422e-01 3.008750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 839 @@ -38950,8 +43488,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 N_Lyso_79 1 0.000000e+00 1.098668e-06 ; 0.318717 -1.098668e-06 9.999929e-01 9.840478e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 610 C_Lyso_77 CA_Lyso_79 1 0.000000e+00 4.657209e-06 ; 0.359482 -4.657209e-06 9.999888e-01 8.866860e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 611 C_Lyso_77 CB_Lyso_79 1 0.000000e+00 1.381672e-05 ; 0.393581 -1.381672e-05 3.337951e-01 2.231913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 612 - C_Lyso_77 CG_Lyso_79 1 0.000000e+00 1.513996e-05 ; 0.396592 -1.513996e-05 5.691225e-04 3.091307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 613 + C_Lyso_77 CG_Lyso_79 1 0.000000e+00 1.328683e-05 ; 0.392300 -1.328683e-05 5.691225e-04 3.091307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 613 + C_Lyso_77 CD1_Lyso_79 1 0.000000e+00 4.017199e-06 ; 0.355081 -4.017199e-06 0.000000e+00 9.966555e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 614 + C_Lyso_77 CD2_Lyso_79 1 0.000000e+00 4.017199e-06 ; 0.355081 -4.017199e-06 0.000000e+00 9.966555e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 615 C_Lyso_77 C_Lyso_79 1 3.018499e-03 1.432708e-05 ; 0.409947 1.589881e-01 9.394292e-01 4.407631e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 616 + C_Lyso_77 O_Lyso_79 1 0.000000e+00 5.758198e-07 ; 0.302012 -5.758198e-07 0.000000e+00 3.640329e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 600 617 C_Lyso_77 N_Lyso_80 1 1.479853e-03 2.113336e-06 ; 0.335577 2.590648e-01 9.983526e-01 6.827887e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 618 C_Lyso_77 CA_Lyso_80 1 4.120467e-03 1.788786e-05 ; 0.403895 2.372873e-01 9.997121e-01 1.039613e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 619 C_Lyso_77 CB_Lyso_80 1 3.553508e-03 1.240410e-05 ; 0.389480 2.545010e-01 9.865079e-01 7.366195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 620 @@ -38962,6 +43503,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 NH1_Lyso_80 1 2.571179e-03 7.968987e-06 ; 0.381837 2.073965e-01 7.795362e-02 1.080665e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 625 C_Lyso_77 NH2_Lyso_80 1 2.571179e-03 7.968987e-06 ; 0.381837 2.073965e-01 7.795362e-02 1.080665e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 626 C_Lyso_77 C_Lyso_80 1 7.159910e-03 3.997648e-05 ; 0.421195 3.205904e-01 6.883266e-01 8.783550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 627 + C_Lyso_77 O_Lyso_80 1 0.000000e+00 8.877179e-07 ; 0.313105 -8.877179e-07 0.000000e+00 2.330517e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 600 628 C_Lyso_77 N_Lyso_81 1 3.673877e-03 1.001436e-05 ; 0.373752 3.369505e-01 9.430088e-01 8.185250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 629 C_Lyso_77 CA_Lyso_81 1 1.145300e-02 9.693076e-05 ; 0.451430 3.383117e-01 9.680351e-01 6.041225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 630 C_Lyso_77 CB_Lyso_81 1 5.599405e-03 2.310431e-05 ; 0.400490 3.392585e-01 9.858336e-01 8.134175e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 631 @@ -38980,17 +43522,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 CD_Lyso_108 1 2.136088e-03 3.449077e-06 ; 0.342516 3.307314e-01 8.366469e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 840 C_Lyso_77 OE1_Lyso_108 1 6.382484e-04 3.405678e-07 ; 0.284797 2.990307e-01 4.545913e-01 4.995250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 600 841 C_Lyso_77 OE2_Lyso_108 1 6.382484e-04 3.405678e-07 ; 0.284797 2.990307e-01 4.545913e-01 4.995250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 600 842 - C_Lyso_77 CG1_Lyso_111 1 0.000000e+00 7.422046e-06 ; 0.373718 -7.422046e-06 3.450000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 859 - C_Lyso_77 CG2_Lyso_111 1 0.000000e+00 7.422046e-06 ; 0.373718 -7.422046e-06 3.450000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 860 O_Lyso_77 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 601 O_Lyso_77 CB_Lyso_78 1 0.000000e+00 3.404478e-05 ; 0.424298 -3.404478e-05 9.999804e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 604 O_Lyso_77 CG1_Lyso_78 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.488147e-01 5.514397e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 605 + O_Lyso_77 CG2_Lyso_78 1 0.000000e+00 3.755274e-06 ; 0.353091 -3.755274e-06 0.000000e+00 2.662035e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 606 O_Lyso_77 CD_Lyso_78 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.723407e-02 1.534690e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 607 O_Lyso_77 C_Lyso_78 1 0.000000e+00 4.213982e-07 ; 0.294255 -4.213982e-07 9.999982e-01 9.954046e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 608 O_Lyso_77 O_Lyso_78 1 0.000000e+00 1.717942e-06 ; 0.330814 -1.717942e-06 9.999936e-01 9.436774e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 609 O_Lyso_77 N_Lyso_79 1 0.000000e+00 1.636076e-06 ; 0.329471 -1.636076e-06 9.975499e-01 7.860022e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 601 610 O_Lyso_77 CA_Lyso_79 1 0.000000e+00 4.142652e-06 ; 0.355992 -4.142652e-06 9.876906e-01 6.014967e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 611 O_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.349593e-06 ; 0.339560 -2.349593e-06 1.823360e-03 2.151892e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 612 + O_Lyso_77 CG_Lyso_79 1 0.000000e+00 7.389861e-06 ; 0.373582 -7.389861e-06 0.000000e+00 3.210948e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 613 + O_Lyso_77 CD1_Lyso_79 1 0.000000e+00 3.241841e-06 ; 0.348792 -3.241841e-06 0.000000e+00 1.327840e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 614 + O_Lyso_77 CD2_Lyso_79 1 0.000000e+00 3.241841e-06 ; 0.348792 -3.241841e-06 0.000000e+00 1.327840e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 615 O_Lyso_77 C_Lyso_79 1 1.651330e-03 3.757413e-06 ; 0.362668 1.814341e-01 8.487067e-01 2.585340e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 616 O_Lyso_77 O_Lyso_79 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.464858e-01 1.035759e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 617 O_Lyso_77 N_Lyso_80 1 4.081197e-04 1.627981e-07 ; 0.271317 2.557796e-01 9.888449e-01 7.204197e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 601 618 @@ -39010,11 +43554,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 CG_Lyso_81 1 1.289856e-03 1.981134e-06 ; 0.339674 2.099465e-01 8.187412e-02 4.390100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 632 O_Lyso_77 OD1_Lyso_81 1 2.518122e-03 1.510197e-05 ; 0.426245 1.049688e-01 1.941502e-02 2.575827e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 633 O_Lyso_77 ND2_Lyso_81 1 1.396189e-04 3.345780e-08 ; 0.249225 1.456568e-01 2.376180e-02 1.170562e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 601 634 - O_Lyso_77 C_Lyso_81 1 0.000000e+00 9.158648e-07 ; 0.313920 -9.158648e-07 7.130075e-04 5.017750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 635 O_Lyso_77 O_Lyso_81 1 5.482865e-03 3.632779e-05 ; 0.433383 2.068789e-01 7.718103e-02 7.141575e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 636 O_Lyso_77 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 641 O_Lyso_77 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 650 - O_Lyso_77 CA_Lyso_84 1 0.000000e+00 7.603294e-06 ; 0.374470 -7.603294e-06 6.290000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 652 O_Lyso_77 CB_Lyso_84 1 2.712639e-03 1.213121e-05 ; 0.405900 1.516420e-01 2.666231e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 653 O_Lyso_77 CG_Lyso_84 1 4.713044e-03 3.082266e-05 ; 0.432442 1.801660e-01 4.616065e-02 4.319250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 654 O_Lyso_77 CD1_Lyso_84 1 1.813909e-03 3.681189e-06 ; 0.355819 2.234512e-01 1.061708e-01 2.045225e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 655 @@ -39043,8 +43585,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 785 O_Lyso_77 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 788 O_Lyso_77 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 796 - O_Lyso_77 CG1_Lyso_103 1 0.000000e+00 2.056500e-06 ; 0.335810 -2.056500e-06 1.302625e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 800 - O_Lyso_77 CG2_Lyso_103 1 0.000000e+00 2.056500e-06 ; 0.335810 -2.056500e-06 1.302625e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 801 O_Lyso_77 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 803 O_Lyso_77 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 814 O_Lyso_77 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 820 @@ -39057,7 +43597,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 CD_Lyso_108 1 1.603876e-03 2.002948e-06 ; 0.328158 3.210792e-01 6.948319e-01 2.501000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 840 O_Lyso_77 OE1_Lyso_108 1 1.174039e-03 1.057962e-06 ; 0.310788 3.257131e-01 7.596351e-01 5.001750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 601 841 O_Lyso_77 OE2_Lyso_108 1 1.174039e-03 1.057962e-06 ; 0.310788 3.257131e-01 7.596351e-01 5.001750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 601 842 - O_Lyso_77 O_Lyso_108 1 0.000000e+00 3.428786e-06 ; 0.350425 -3.428786e-06 5.656100e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 844 + O_Lyso_77 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 844 O_Lyso_77 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 851 O_Lyso_77 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 855 O_Lyso_77 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 862 @@ -39130,12 +43670,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.384617e-06 ; 0.357680 -4.384617e-06 1.000000e+00 9.999622e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 611 N_Lyso_78 CB_Lyso_79 1 0.000000e+00 5.789593e-06 ; 0.366061 -5.789593e-06 3.849122e-01 2.026176e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 612 N_Lyso_78 CG_Lyso_79 1 0.000000e+00 3.628263e-05 ; 0.426555 -3.628263e-05 1.101100e-01 1.982284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 613 + N_Lyso_78 CD1_Lyso_79 1 0.000000e+00 1.595849e-06 ; 0.328788 -1.595849e-06 0.000000e+00 1.477365e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 602 614 + N_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.595849e-06 ; 0.328788 -1.595849e-06 0.000000e+00 1.477365e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 602 615 N_Lyso_78 C_Lyso_79 1 1.669956e-03 8.549490e-06 ; 0.415151 8.154735e-02 2.030153e-01 4.227074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 602 616 + N_Lyso_78 O_Lyso_79 1 0.000000e+00 2.154518e-07 ; 0.278257 -2.154518e-07 0.000000e+00 1.641814e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 602 617 N_Lyso_78 N_Lyso_80 1 3.186005e-03 9.915816e-06 ; 0.382103 2.559202e-01 7.408814e-01 5.383082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 602 618 N_Lyso_78 CA_Lyso_80 1 1.085075e-02 1.136746e-04 ; 0.467772 2.589382e-01 5.259863e-01 3.606080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 619 N_Lyso_78 CB_Lyso_80 1 4.497662e-03 3.589696e-05 ; 0.447039 1.408822e-01 2.496987e-02 1.659847e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 620 N_Lyso_78 CG_Lyso_80 1 4.550728e-03 3.538948e-05 ; 0.445108 1.462944e-01 4.125618e-02 2.471217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 621 - N_Lyso_78 CD_Lyso_80 1 0.000000e+00 5.821751e-06 ; 0.366230 -5.821751e-06 3.163500e-05 4.757250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 622 N_Lyso_78 N_Lyso_81 1 1.283528e-03 5.172625e-06 ; 0.398919 7.962316e-02 6.668652e-03 2.495000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 602 629 N_Lyso_78 CA_Lyso_81 1 9.943979e-03 1.126981e-04 ; 0.473943 2.193530e-01 9.811983e-02 8.506500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 630 N_Lyso_78 CB_Lyso_81 1 7.487691e-03 4.549148e-05 ; 0.427166 3.081100e-01 5.413726e-01 1.670300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 631 @@ -39164,15 +43706,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CB_Lyso_80 1 6.669359e-03 1.399705e-04 ; 0.525201 7.944594e-02 4.611872e-01 9.998843e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 620 CA_Lyso_78 CG_Lyso_80 1 0.000000e+00 6.203529e-05 ; 0.446053 -6.203529e-05 2.166806e-01 1.143123e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 621 CA_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.672818e-05 ; 0.399902 -1.672818e-05 1.650585e-03 3.011368e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 622 + CA_Lyso_78 NE_Lyso_80 1 0.000000e+00 9.118709e-06 ; 0.380185 -9.118709e-06 0.000000e+00 5.466065e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 623 + CA_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.483480e-06 ; 0.358345 -4.483480e-06 0.000000e+00 5.678852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 624 + CA_Lyso_78 NH1_Lyso_80 1 0.000000e+00 4.839337e-06 ; 0.360633 -4.839337e-06 0.000000e+00 6.418035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 625 + CA_Lyso_78 NH2_Lyso_80 1 0.000000e+00 4.839337e-06 ; 0.360633 -4.839337e-06 0.000000e+00 6.418035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 626 CA_Lyso_78 C_Lyso_80 1 1.039565e-02 1.378047e-04 ; 0.486484 1.960557e-01 6.366245e-01 1.463697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 627 + CA_Lyso_78 O_Lyso_80 1 0.000000e+00 2.169045e-06 ; 0.337305 -2.169045e-06 0.000000e+00 2.295101e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 628 CA_Lyso_78 N_Lyso_81 1 6.289734e-03 3.026679e-05 ; 0.410887 3.267670e-01 9.982132e-01 1.855412e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 629 CA_Lyso_78 CA_Lyso_81 1 1.022505e-02 1.024865e-04 ; 0.464337 2.550374e-01 9.999999e-01 7.390257e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 630 CA_Lyso_78 CB_Lyso_81 1 3.885018e-03 1.494060e-05 ; 0.395818 2.525561e-01 1.000000e+00 7.751672e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 631 CA_Lyso_78 CG_Lyso_81 1 1.238304e-02 1.485644e-04 ; 0.478463 2.580357e-01 3.491803e-01 2.435860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 632 + CA_Lyso_78 OD1_Lyso_81 1 0.000000e+00 4.594925e-06 ; 0.359079 -4.594925e-06 0.000000e+00 2.888072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 633 CA_Lyso_78 ND2_Lyso_81 1 6.488606e-03 6.878152e-05 ; 0.468691 1.530281e-01 7.939679e-02 4.177840e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 603 634 CA_Lyso_78 C_Lyso_81 1 1.294674e-02 1.921458e-04 ; 0.495730 2.180869e-01 9.575814e-02 7.023425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 635 CA_Lyso_78 O_Lyso_81 1 6.603434e-03 5.521949e-05 ; 0.450527 1.974182e-01 6.730149e-02 1.507322e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 636 - CA_Lyso_78 N_Lyso_84 1 0.000000e+00 9.454372e-06 ; 0.381332 -9.454372e-06 2.842350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 651 + CA_Lyso_78 CB_Lyso_82 1 0.000000e+00 2.439314e-05 ; 0.412673 -2.439314e-05 0.000000e+00 1.726070e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 639 CA_Lyso_78 CA_Lyso_84 1 1.858611e-02 2.543635e-04 ; 0.489078 3.395174e-01 9.907562e-01 4.476250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 652 CA_Lyso_78 CB_Lyso_84 1 3.994930e-03 1.173580e-05 ; 0.378443 3.399740e-01 9.995007e-01 5.257750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 653 CA_Lyso_78 CG_Lyso_84 1 1.089009e-02 8.738525e-05 ; 0.447440 3.392851e-01 9.863382e-01 1.545625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 654 @@ -39185,14 +43733,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CB_Lyso_85 1 2.436086e-02 4.692513e-04 ; 0.517748 3.161693e-01 6.321896e-01 3.521250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 661 CA_Lyso_78 CG_Lyso_85 1 1.253964e-02 2.612747e-04 ; 0.524568 1.504572e-01 2.606130e-02 1.946750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 662 CA_Lyso_78 CD_Lyso_85 1 9.958146e-03 2.000216e-04 ; 0.521374 1.239425e-01 1.564636e-02 4.852000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 663 - CA_Lyso_78 CE_Lyso_85 1 0.000000e+00 4.450267e-05 ; 0.433876 -4.450267e-05 1.060075e-04 1.559100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 664 CA_Lyso_78 CB_Lyso_88 1 2.670709e-02 5.854627e-04 ; 0.529028 3.045748e-01 5.057699e-01 4.768250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 684 CA_Lyso_78 CG_Lyso_88 1 8.626413e-03 1.308901e-04 ; 0.497561 1.421327e-01 2.220384e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 685 CA_Lyso_78 CD1_Lyso_88 1 5.966406e-03 8.628386e-05 ; 0.493594 1.031421e-01 1.048541e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 686 CA_Lyso_78 CD2_Lyso_88 1 5.966406e-03 8.628386e-05 ; 0.493594 1.031421e-01 1.048541e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 687 - CA_Lyso_78 CZ_Lyso_88 1 0.000000e+00 1.785941e-05 ; 0.402089 -1.785941e-05 1.294300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 690 CA_Lyso_78 CD_Lyso_100 1 1.237513e-02 2.262994e-04 ; 0.513281 1.691828e-01 3.736675e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 778 - CA_Lyso_78 CA_Lyso_103 1 0.000000e+00 8.672851e-05 ; 0.458684 -8.672851e-05 1.741575e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 798 CA_Lyso_78 CB_Lyso_103 1 2.608262e-02 6.704670e-04 ; 0.543256 2.536677e-01 1.898992e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 799 CA_Lyso_78 CG1_Lyso_103 1 1.635955e-02 2.404860e-04 ; 0.494941 2.782231e-01 3.046016e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 800 CA_Lyso_78 CG2_Lyso_103 1 1.635955e-02 2.404860e-04 ; 0.494941 2.782231e-01 3.046016e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 801 @@ -39202,20 +43747,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CD_Lyso_108 1 8.535955e-03 6.119289e-05 ; 0.439112 2.976756e-01 4.428901e-01 2.000000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 840 CA_Lyso_78 OE1_Lyso_108 1 2.888439e-03 8.678622e-06 ; 0.379867 2.403342e-01 1.469249e-01 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 603 841 CA_Lyso_78 OE2_Lyso_108 1 2.888439e-03 8.678622e-06 ; 0.379867 2.403342e-01 1.469249e-01 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 603 842 - CA_Lyso_78 CB_Lyso_111 1 0.000000e+00 7.083716e-05 ; 0.451012 -7.083716e-05 8.505850e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 858 CB_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.024740e-05 ; 0.430257 -4.024740e-05 1.000000e+00 9.999984e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 611 CB_Lyso_78 CB_Lyso_79 1 0.000000e+00 1.619259e-05 ; 0.398819 -1.619259e-05 9.998890e-01 8.867122e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 612 CB_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.587982e-05 ; 0.398172 -1.587982e-05 9.923186e-01 4.896316e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 613 CB_Lyso_78 CD1_Lyso_79 1 5.213724e-03 5.569670e-05 ; 0.469296 1.220132e-01 7.717702e-01 7.376109e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 614 CB_Lyso_78 CD2_Lyso_79 1 5.213724e-03 5.569670e-05 ; 0.469296 1.220132e-01 7.717702e-01 7.376109e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 615 CB_Lyso_78 C_Lyso_79 1 0.000000e+00 5.292887e-05 ; 0.440191 -5.292887e-05 5.952988e-01 7.905277e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 616 + CB_Lyso_78 O_Lyso_79 1 0.000000e+00 4.338595e-06 ; 0.357365 -4.338595e-06 0.000000e+00 3.837082e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 617 CB_Lyso_78 N_Lyso_80 1 0.000000e+00 1.049221e-04 ; 0.466021 -1.049221e-04 1.117145e-02 1.341893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 618 - CB_Lyso_78 CA_Lyso_80 1 0.000000e+00 6.343041e-05 ; 0.446881 -6.343041e-05 8.114500e-04 2.333725e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 619 - CB_Lyso_78 N_Lyso_81 1 0.000000e+00 1.182744e-05 ; 0.388515 -1.182744e-05 6.747500e-05 2.656000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 629 + CB_Lyso_78 CA_Lyso_80 1 0.000000e+00 5.767703e-05 ; 0.443354 -5.767703e-05 8.114500e-04 2.333725e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 619 + CB_Lyso_78 CB_Lyso_80 1 0.000000e+00 2.524063e-05 ; 0.413849 -2.524063e-05 0.000000e+00 1.049418e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 620 + CB_Lyso_78 CG_Lyso_80 1 0.000000e+00 2.756103e-05 ; 0.416893 -2.756103e-05 0.000000e+00 1.149069e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 621 + CB_Lyso_78 CD_Lyso_80 1 0.000000e+00 2.322400e-05 ; 0.410987 -2.322400e-05 0.000000e+00 6.007996e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 622 + CB_Lyso_78 NE_Lyso_80 1 0.000000e+00 4.376327e-06 ; 0.357623 -4.376327e-06 0.000000e+00 1.931470e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 623 + CB_Lyso_78 CZ_Lyso_80 1 0.000000e+00 7.695971e-06 ; 0.374848 -7.695971e-06 0.000000e+00 2.135000e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 624 + CB_Lyso_78 NH1_Lyso_80 1 0.000000e+00 6.019791e-06 ; 0.367253 -6.019791e-06 0.000000e+00 2.031023e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 625 + CB_Lyso_78 NH2_Lyso_80 1 0.000000e+00 6.019791e-06 ; 0.367253 -6.019791e-06 0.000000e+00 2.031023e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 626 + CB_Lyso_78 C_Lyso_80 1 0.000000e+00 7.219752e-06 ; 0.372858 -7.219752e-06 0.000000e+00 2.681106e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 627 + CB_Lyso_78 O_Lyso_80 1 0.000000e+00 4.221882e-06 ; 0.356554 -4.221882e-06 0.000000e+00 3.701743e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 628 + CB_Lyso_78 N_Lyso_81 1 0.000000e+00 8.283071e-06 ; 0.377152 -8.283071e-06 6.747500e-05 2.656000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 629 CB_Lyso_78 CA_Lyso_81 1 1.712248e-02 5.371780e-04 ; 0.561598 1.364442e-01 2.482474e-01 1.797314e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 630 CB_Lyso_78 CB_Lyso_81 1 1.300346e-02 2.090280e-04 ; 0.502371 2.022336e-01 6.410413e-01 1.308657e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 631 - CB_Lyso_78 CG_Lyso_81 1 0.000000e+00 5.608845e-06 ; 0.365095 -5.608845e-06 8.646200e-04 6.360777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 632 - CB_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.239300e-05 ; 0.390030 -1.239300e-05 5.899575e-04 8.787187e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 604 634 + CB_Lyso_78 CG_Lyso_81 1 0.000000e+00 4.589985e-06 ; 0.359047 -4.589985e-06 8.646200e-04 6.360777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 632 + CB_Lyso_78 OD1_Lyso_81 1 0.000000e+00 2.976989e-06 ; 0.346323 -2.976989e-06 0.000000e+00 5.834315e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 633 + CB_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.061242e-05 ; 0.385021 -1.061242e-05 5.899575e-04 8.787187e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 604 634 + CB_Lyso_78 C_Lyso_81 1 0.000000e+00 1.325290e-05 ; 0.392217 -1.325290e-05 0.000000e+00 1.593657e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 635 + CB_Lyso_78 O_Lyso_81 1 0.000000e+00 4.488636e-06 ; 0.358379 -4.488636e-06 0.000000e+00 2.442850e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 636 + CB_Lyso_78 CA_Lyso_82 1 0.000000e+00 7.202221e-05 ; 0.451636 -7.202221e-05 0.000000e+00 2.747290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 638 + CB_Lyso_78 CB_Lyso_82 1 0.000000e+00 2.703473e-05 ; 0.416224 -2.703473e-05 0.000000e+00 3.574787e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 639 CB_Lyso_78 CA_Lyso_84 1 2.416675e-02 4.324460e-04 ; 0.511429 3.376327e-01 9.554687e-01 6.959250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 652 CB_Lyso_78 CB_Lyso_84 1 6.729481e-03 3.330358e-05 ; 0.412811 3.399478e-01 9.989961e-01 1.527575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 653 CB_Lyso_78 CG_Lyso_84 1 1.571601e-02 1.821270e-04 ; 0.475706 3.390393e-01 9.816842e-01 5.855750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 654 @@ -39228,7 +43787,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_78 CB_Lyso_85 1 1.968489e-02 4.252580e-04 ; 0.527740 2.277999e-01 1.154374e-01 2.167750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 661 CB_Lyso_78 CG_Lyso_85 1 6.156880e-03 1.264222e-04 ; 0.523292 7.496145e-02 6.096495e-03 7.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 662 CB_Lyso_78 CD_Lyso_85 1 6.524310e-03 1.221522e-04 ; 0.515301 8.711799e-02 7.703217e-03 2.283625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 663 - CB_Lyso_78 CE_Lyso_85 1 0.000000e+00 3.703487e-05 ; 0.427285 -3.703487e-05 4.923875e-04 3.721800e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 664 CB_Lyso_78 CA_Lyso_88 1 3.646426e-02 1.196099e-03 ; 0.565783 2.779123e-01 3.027854e-01 1.252750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 683 CB_Lyso_78 CB_Lyso_88 1 1.207587e-02 1.073084e-04 ; 0.455113 3.397375e-01 9.949611e-01 4.994000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 684 CB_Lyso_78 CG_Lyso_88 1 8.943697e-03 5.888133e-05 ; 0.432922 3.396226e-01 9.927637e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 685 @@ -39238,13 +43796,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_78 CE2_Lyso_88 1 1.040246e-02 8.019942e-05 ; 0.444467 3.373188e-01 9.497149e-01 7.862750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 689 CB_Lyso_78 CZ_Lyso_88 1 1.286560e-02 1.299030e-04 ; 0.464906 3.185524e-01 6.618548e-01 1.350400e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 690 CB_Lyso_78 OH_Lyso_88 1 4.730486e-03 4.150994e-05 ; 0.454159 1.347719e-01 1.927147e-02 1.499400e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 604 691 - CB_Lyso_78 CA_Lyso_99 1 0.000000e+00 9.222481e-05 ; 0.461039 -9.222481e-05 1.006275e-04 4.995500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 769 CB_Lyso_78 CB_Lyso_99 1 7.205630e-03 1.418293e-04 ; 0.519616 9.152041e-02 8.384227e-03 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 770 CB_Lyso_78 CA_Lyso_100 1 2.529051e-02 7.674438e-04 ; 0.558489 2.083573e-01 7.940823e-02 3.040500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 774 CB_Lyso_78 CB_Lyso_100 1 1.584174e-02 5.234120e-04 ; 0.566465 1.198677e-01 1.446641e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 775 CB_Lyso_78 CG1_Lyso_100 1 2.155942e-02 4.199882e-04 ; 0.518720 2.766794e-01 2.956866e-01 4.883000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 776 CB_Lyso_78 CD_Lyso_100 1 7.951637e-03 5.457716e-05 ; 0.435939 2.896290e-01 3.793598e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 778 - CB_Lyso_78 CA_Lyso_103 1 0.000000e+00 6.727673e-05 ; 0.449078 -6.727673e-05 1.213492e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 798 CB_Lyso_78 CB_Lyso_103 1 2.858476e-02 6.505756e-04 ; 0.532346 3.139868e-01 6.061899e-01 4.819000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 799 CB_Lyso_78 CG1_Lyso_103 1 1.539612e-02 1.833516e-04 ; 0.477873 3.232048e-01 7.238403e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 800 CB_Lyso_78 CG2_Lyso_103 1 1.539612e-02 1.833516e-04 ; 0.477873 3.232048e-01 7.238403e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 801 @@ -39259,13 +43815,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 O_Lyso_78 1 0.000000e+00 1.477239e-05 ; 0.395780 -1.477239e-05 9.737745e-01 9.808732e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 609 CG1_Lyso_78 N_Lyso_79 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.999567e-01 9.857046e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 610 CG1_Lyso_78 CA_Lyso_79 1 0.000000e+00 2.963067e-04 ; 0.508134 -2.963067e-04 6.622915e-01 6.631816e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 611 + CG1_Lyso_78 CB_Lyso_79 1 0.000000e+00 1.313328e-05 ; 0.391920 -1.313328e-05 0.000000e+00 1.249406e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 612 CG1_Lyso_78 CG_Lyso_79 1 0.000000e+00 5.051842e-04 ; 0.531236 -5.051842e-04 3.176278e-02 8.244489e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 613 CG1_Lyso_78 CD1_Lyso_79 1 0.000000e+00 1.067918e-05 ; 0.385222 -1.067918e-05 2.084427e-03 2.872459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 614 CG1_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.067918e-05 ; 0.385222 -1.067918e-05 2.084427e-03 2.872459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 615 + CG1_Lyso_78 C_Lyso_79 1 0.000000e+00 6.135227e-06 ; 0.367835 -6.135227e-06 0.000000e+00 1.900417e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 616 + CG1_Lyso_78 O_Lyso_79 1 0.000000e+00 3.305926e-06 ; 0.349361 -3.305926e-06 0.000000e+00 1.231210e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 617 + CG1_Lyso_78 N_Lyso_80 1 0.000000e+00 3.055576e-06 ; 0.347076 -3.055576e-06 0.000000e+00 3.985552e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 618 + CG1_Lyso_78 CA_Lyso_80 1 0.000000e+00 2.578550e-05 ; 0.414586 -2.578550e-05 0.000000e+00 8.877788e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 619 + CG1_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.328282e-05 ; 0.392290 -1.328282e-05 0.000000e+00 4.929180e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 620 + CG1_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.495306e-05 ; 0.396181 -1.495306e-05 0.000000e+00 5.045784e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 621 + CG1_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.139091e-05 ; 0.387299 -1.139091e-05 0.000000e+00 3.230247e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 622 + CG1_Lyso_78 NE_Lyso_80 1 0.000000e+00 2.806009e-06 ; 0.344620 -2.806009e-06 0.000000e+00 1.176185e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 623 + CG1_Lyso_78 CZ_Lyso_80 1 0.000000e+00 3.636490e-06 ; 0.352147 -3.636490e-06 0.000000e+00 1.345529e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 624 + CG1_Lyso_78 NH1_Lyso_80 1 0.000000e+00 2.707554e-06 ; 0.343596 -2.707554e-06 0.000000e+00 7.984195e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 625 + CG1_Lyso_78 NH2_Lyso_80 1 0.000000e+00 2.707554e-06 ; 0.343596 -2.707554e-06 0.000000e+00 7.984195e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 626 + CG1_Lyso_78 C_Lyso_80 1 0.000000e+00 3.637296e-06 ; 0.352153 -3.637296e-06 0.000000e+00 1.255981e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 627 + CG1_Lyso_78 O_Lyso_80 1 0.000000e+00 5.309238e-06 ; 0.363429 -5.309238e-06 0.000000e+00 1.682073e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 628 + CG1_Lyso_78 N_Lyso_81 1 0.000000e+00 3.817103e-06 ; 0.353572 -3.817103e-06 0.000000e+00 1.851952e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 629 CG1_Lyso_78 CA_Lyso_81 1 0.000000e+00 8.065310e-06 ; 0.376315 -8.065310e-06 5.430850e-03 9.555482e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 630 CG1_Lyso_78 CB_Lyso_81 1 6.479697e-03 7.326840e-05 ; 0.473762 1.432626e-01 1.028603e-01 6.531405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 631 CG1_Lyso_78 CG_Lyso_81 1 0.000000e+00 6.776411e-06 ; 0.370894 -6.776411e-06 2.168437e-03 3.424735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 632 + CG1_Lyso_78 OD1_Lyso_81 1 0.000000e+00 2.302027e-06 ; 0.338981 -2.302027e-06 0.000000e+00 3.650160e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 633 CG1_Lyso_78 ND2_Lyso_81 1 0.000000e+00 5.037128e-06 ; 0.361839 -5.037128e-06 1.499595e-03 5.631952e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 605 634 + CG1_Lyso_78 CA_Lyso_82 1 0.000000e+00 3.372275e-05 ; 0.423962 -3.372275e-05 0.000000e+00 2.133717e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 638 + CG1_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.263706e-05 ; 0.390664 -1.263706e-05 0.000000e+00 2.717685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 639 CG1_Lyso_78 CA_Lyso_84 1 1.715377e-02 2.429629e-04 ; 0.491885 3.027746e-01 4.885490e-01 3.258250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 652 CG1_Lyso_78 CB_Lyso_84 1 4.463759e-03 1.472031e-05 ; 0.385806 3.383954e-01 9.695949e-01 1.348800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 653 CG1_Lyso_78 CG_Lyso_84 1 9.487532e-03 6.653864e-05 ; 0.437509 3.381993e-01 9.659424e-01 5.265450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 654 @@ -39275,9 +43849,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 O_Lyso_84 1 1.266385e-03 3.370656e-06 ; 0.372270 1.189481e-01 1.421265e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 658 CG1_Lyso_78 N_Lyso_85 1 1.750663e-03 7.280575e-06 ; 0.401015 1.052397e-01 1.091729e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 659 CG1_Lyso_78 CA_Lyso_85 1 8.152702e-03 1.042606e-04 ; 0.483582 1.593760e-01 3.094071e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 660 - CG1_Lyso_78 CB_Lyso_85 1 0.000000e+00 1.793603e-05 ; 0.402233 -1.793603e-05 5.001025e-04 2.499000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 661 - CG1_Lyso_78 CB_Lyso_87 1 0.000000e+00 4.098243e-05 ; 0.430907 -4.098243e-05 2.186450e-04 9.065500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 677 - CG1_Lyso_78 N_Lyso_88 1 0.000000e+00 6.446546e-06 ; 0.369355 -6.446546e-06 1.040500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 682 CG1_Lyso_78 CA_Lyso_88 1 9.119872e-03 1.505672e-04 ; 0.504611 1.380979e-01 2.054517e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 683 CG1_Lyso_78 CB_Lyso_88 1 9.376430e-03 7.410041e-05 ; 0.446304 2.966159e-01 4.339506e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 684 CG1_Lyso_78 CG_Lyso_88 1 6.404954e-03 3.767139e-05 ; 0.424863 2.722452e-01 2.715035e-01 2.005750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 685 @@ -39286,7 +43857,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 CE1_Lyso_88 1 8.831334e-03 6.357600e-05 ; 0.439418 3.066898e-01 5.267784e-01 9.790500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 688 CG1_Lyso_78 CE2_Lyso_88 1 8.831334e-03 6.357600e-05 ; 0.439418 3.066898e-01 5.267784e-01 9.790500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 689 CG1_Lyso_78 CZ_Lyso_88 1 7.228481e-03 6.350375e-05 ; 0.454247 2.057002e-01 7.545019e-02 5.783250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 690 - CG1_Lyso_78 OH_Lyso_88 1 0.000000e+00 2.882912e-06 ; 0.345398 -2.882912e-06 1.140662e-03 8.772250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 605 691 CG1_Lyso_78 CA_Lyso_99 1 1.737651e-02 3.532434e-04 ; 0.522419 2.136933e-01 8.799513e-02 1.260750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 769 CG1_Lyso_78 CB_Lyso_99 1 9.665391e-03 1.036885e-04 ; 0.469626 2.252415e-01 1.098921e-01 4.235000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 770 CG1_Lyso_78 C_Lyso_99 1 7.228846e-03 6.141244e-05 ; 0.451715 2.127265e-01 8.637320e-02 2.304750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 771 @@ -39306,12 +43876,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 CD_Lyso_108 1 5.255234e-03 2.789073e-05 ; 0.417649 2.475508e-01 1.688124e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 840 CG1_Lyso_78 OE1_Lyso_108 1 1.487378e-03 3.197413e-06 ; 0.359250 1.729752e-01 4.019556e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 605 841 CG1_Lyso_78 OE2_Lyso_108 1 1.487378e-03 3.197413e-06 ; 0.359250 1.729752e-01 4.019556e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 605 842 - CG1_Lyso_78 CA_Lyso_111 1 0.000000e+00 5.320236e-05 ; 0.440380 -5.320236e-05 1.771500e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 857 CG1_Lyso_78 CB_Lyso_111 1 8.283895e-03 1.225621e-04 ; 0.495473 1.399758e-01 2.130116e-02 2.414000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 858 CG1_Lyso_78 CG1_Lyso_111 1 3.753661e-03 2.374074e-05 ; 0.430038 1.483733e-01 2.503694e-02 3.142500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 859 CG1_Lyso_78 CG2_Lyso_111 1 3.753661e-03 2.374074e-05 ; 0.430038 1.483733e-01 2.503694e-02 3.142500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 860 - CG1_Lyso_78 CD1_Lyso_118 1 0.000000e+00 1.344053e-05 ; 0.392676 -1.344053e-05 4.840400e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 908 - CG1_Lyso_78 CD2_Lyso_118 1 0.000000e+00 1.344053e-05 ; 0.392676 -1.344053e-05 4.840400e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 909 CG2_Lyso_78 O_Lyso_78 1 0.000000e+00 2.884689e-06 ; 0.345415 -2.884689e-06 9.999705e-01 9.388760e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 609 CG2_Lyso_78 N_Lyso_79 1 0.000000e+00 3.767528e-06 ; 0.353187 -3.767528e-06 1.000000e+00 9.851152e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 610 CG2_Lyso_78 CA_Lyso_79 1 0.000000e+00 1.879776e-05 ; 0.403809 -1.879776e-05 1.000000e+00 8.370881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 611 @@ -39319,9 +43886,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CG_Lyso_79 1 2.594792e-03 1.434688e-05 ; 0.420510 1.173241e-01 9.774786e-01 1.022428e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 613 CG2_Lyso_78 CD1_Lyso_79 1 9.260150e-04 2.812041e-06 ; 0.380540 7.623499e-02 9.506265e-02 2.192382e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 614 CG2_Lyso_78 CD2_Lyso_79 1 9.260150e-04 2.812041e-06 ; 0.380540 7.623499e-02 9.506265e-02 2.192382e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 615 - CG2_Lyso_78 C_Lyso_79 1 0.000000e+00 6.899573e-06 ; 0.371451 -6.899573e-06 2.007275e-04 4.354681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 616 + CG2_Lyso_78 C_Lyso_79 1 0.000000e+00 5.475731e-06 ; 0.364365 -5.475731e-06 2.007275e-04 4.354681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 616 + CG2_Lyso_78 O_Lyso_79 1 0.000000e+00 3.496235e-06 ; 0.350994 -3.496235e-06 0.000000e+00 2.915191e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 617 + CG2_Lyso_78 N_Lyso_80 1 0.000000e+00 3.202663e-06 ; 0.348438 -3.202663e-06 0.000000e+00 1.174489e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 618 + CG2_Lyso_78 CA_Lyso_80 1 0.000000e+00 2.440585e-05 ; 0.412691 -2.440585e-05 0.000000e+00 2.140365e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 619 + CG2_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.448658e-05 ; 0.395137 -1.448658e-05 0.000000e+00 1.153711e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 620 + CG2_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.794882e-05 ; 0.402256 -1.794882e-05 0.000000e+00 1.127566e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 621 + CG2_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.296470e-05 ; 0.391499 -1.296470e-05 0.000000e+00 7.521352e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 622 + CG2_Lyso_78 NE_Lyso_80 1 0.000000e+00 3.400890e-06 ; 0.350186 -3.400890e-06 0.000000e+00 3.094515e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 623 + CG2_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.991017e-06 ; 0.361562 -4.991017e-06 0.000000e+00 3.044606e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 624 + CG2_Lyso_78 NH1_Lyso_80 1 0.000000e+00 5.973870e-06 ; 0.367019 -5.973870e-06 0.000000e+00 1.674129e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 625 + CG2_Lyso_78 NH2_Lyso_80 1 0.000000e+00 5.973870e-06 ; 0.367019 -5.973870e-06 0.000000e+00 1.674129e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 626 + CG2_Lyso_78 C_Lyso_80 1 0.000000e+00 3.997837e-06 ; 0.354938 -3.997837e-06 0.000000e+00 3.333300e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 627 + CG2_Lyso_78 O_Lyso_80 1 0.000000e+00 4.459719e-06 ; 0.358186 -4.459719e-06 0.000000e+00 3.758954e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 628 + CG2_Lyso_78 N_Lyso_81 1 0.000000e+00 1.363420e-06 ; 0.324503 -1.363420e-06 0.000000e+00 7.534665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 629 CG2_Lyso_78 CA_Lyso_81 1 0.000000e+00 1.465696e-05 ; 0.395522 -1.465696e-05 3.178642e-03 2.334150e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 630 CG2_Lyso_78 CB_Lyso_81 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 5.471653e-02 1.557270e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 631 + CG2_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.056713e-06 ; 0.347087 -3.056713e-06 0.000000e+00 1.079081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 632 + CG2_Lyso_78 OD1_Lyso_81 1 0.000000e+00 4.600982e-06 ; 0.359118 -4.600982e-06 0.000000e+00 8.325560e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 633 + CG2_Lyso_78 ND2_Lyso_81 1 0.000000e+00 7.419172e-06 ; 0.373706 -7.419172e-06 0.000000e+00 1.250949e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 606 634 + CG2_Lyso_78 C_Lyso_81 1 0.000000e+00 5.068124e-06 ; 0.362024 -5.068124e-06 0.000000e+00 2.313380e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 635 + CG2_Lyso_78 O_Lyso_81 1 0.000000e+00 1.635100e-06 ; 0.329454 -1.635100e-06 0.000000e+00 2.548715e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 636 + CG2_Lyso_78 CA_Lyso_82 1 0.000000e+00 2.722159e-05 ; 0.416463 -2.722159e-05 0.000000e+00 3.763722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 638 + CG2_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.008543e-05 ; 0.383390 -1.008543e-05 0.000000e+00 4.478412e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 639 CG2_Lyso_78 CA_Lyso_84 1 9.371233e-03 6.508641e-05 ; 0.436800 3.373209e-01 9.497531e-01 1.001675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 652 CG2_Lyso_78 CB_Lyso_84 1 3.189593e-03 7.515782e-06 ; 0.364787 3.384047e-01 9.697689e-01 1.249900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 653 CG2_Lyso_78 CG_Lyso_84 1 7.516171e-03 4.213313e-05 ; 0.421474 3.352043e-01 9.118477e-01 7.266300e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 654 @@ -39335,7 +43922,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CG_Lyso_85 1 7.508368e-03 7.591261e-05 ; 0.465009 1.856595e-01 5.130750e-02 1.256250e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 662 CG2_Lyso_78 CD_Lyso_85 1 4.849860e-03 3.690019e-05 ; 0.443489 1.593565e-01 3.092912e-02 3.394375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 663 CG2_Lyso_78 C_Lyso_85 1 5.211819e-03 4.202993e-05 ; 0.447811 1.615697e-01 3.227478e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 666 - CG2_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.802038e-05 ; 0.417468 -2.802038e-05 4.426175e-04 1.919600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 677 CG2_Lyso_78 N_Lyso_88 1 3.376102e-03 2.370009e-05 ; 0.437578 1.202323e-01 1.456825e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 682 CG2_Lyso_78 CA_Lyso_88 1 1.170298e-02 1.011536e-04 ; 0.453017 3.384945e-01 9.714449e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 683 CG2_Lyso_78 CB_Lyso_88 1 1.424338e-03 1.492102e-06 ; 0.318687 3.399127e-01 9.983209e-01 2.501000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 684 @@ -39351,33 +43937,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CD_Lyso_100 1 2.404087e-03 6.544417e-06 ; 0.373669 2.207850e-01 1.008610e-01 4.990000e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 778 CG2_Lyso_78 CG1_Lyso_103 1 4.091753e-03 4.426607e-05 ; 0.470284 9.455574e-02 8.888515e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 800 CG2_Lyso_78 CG2_Lyso_103 1 4.091753e-03 4.426607e-05 ; 0.470284 9.455574e-02 8.888515e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 801 - CG2_Lyso_78 CB_Lyso_108 1 0.000000e+00 1.323743e-05 ; 0.392178 -1.323743e-05 5.432225e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 838 - CG2_Lyso_78 CB_Lyso_111 1 0.000000e+00 3.844522e-05 ; 0.428618 -3.844522e-05 2.501500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 858 - CG2_Lyso_78 CG1_Lyso_111 1 0.000000e+00 1.352267e-05 ; 0.392876 -1.352267e-05 3.387750e-05 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 859 - CG2_Lyso_78 CG2_Lyso_111 1 0.000000e+00 1.352267e-05 ; 0.392876 -1.352267e-05 3.387750e-05 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 860 - CG2_Lyso_78 CD1_Lyso_118 1 0.000000e+00 9.992731e-06 ; 0.383095 -9.992731e-06 4.974825e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 908 - CG2_Lyso_78 CD2_Lyso_118 1 0.000000e+00 9.992731e-06 ; 0.383095 -9.992731e-06 4.974825e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 909 CD_Lyso_78 C_Lyso_78 1 0.000000e+00 3.837198e-05 ; 0.428550 -3.837198e-05 7.840409e-01 9.512188e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 608 CD_Lyso_78 O_Lyso_78 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.767381e-02 2.308561e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 609 - CD_Lyso_78 N_Lyso_79 1 0.000000e+00 8.364371e-06 ; 0.377459 -8.364371e-06 9.837500e-06 2.423086e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 610 - CD_Lyso_78 CG_Lyso_79 1 0.000000e+00 2.042936e-05 ; 0.406619 -2.042936e-05 5.072325e-04 3.029131e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 613 - CD_Lyso_78 CD1_Lyso_79 1 0.000000e+00 6.382090e-06 ; 0.369046 -6.382090e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 614 - CD_Lyso_78 CD2_Lyso_79 1 0.000000e+00 6.382090e-06 ; 0.369046 -6.382090e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 615 + CD_Lyso_78 N_Lyso_79 1 0.000000e+00 6.273662e-06 ; 0.368519 -6.273662e-06 9.837500e-06 2.423086e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 610 + CD_Lyso_78 CA_Lyso_79 1 0.000000e+00 2.201484e-05 ; 0.409160 -2.201484e-05 0.000000e+00 1.523151e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 611 + CD_Lyso_78 CB_Lyso_79 1 0.000000e+00 6.814369e-06 ; 0.371067 -6.814369e-06 0.000000e+00 2.294632e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 612 + CD_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.664129e-05 ; 0.399729 -1.664129e-05 5.072325e-04 3.029131e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 613 + CD_Lyso_78 CD1_Lyso_79 1 0.000000e+00 4.078907e-06 ; 0.355532 -4.078907e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 614 + CD_Lyso_78 CD2_Lyso_79 1 0.000000e+00 4.078907e-06 ; 0.355532 -4.078907e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 615 + CD_Lyso_78 C_Lyso_79 1 0.000000e+00 2.976624e-06 ; 0.346320 -2.976624e-06 0.000000e+00 3.262559e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 616 + CD_Lyso_78 O_Lyso_79 1 0.000000e+00 1.456978e-06 ; 0.326303 -1.456978e-06 0.000000e+00 4.177222e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 617 + CD_Lyso_78 N_Lyso_80 1 0.000000e+00 2.619421e-06 ; 0.342650 -2.619421e-06 0.000000e+00 7.917105e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 618 + CD_Lyso_78 CA_Lyso_80 1 0.000000e+00 1.550455e-05 ; 0.397379 -1.550455e-05 0.000000e+00 2.877731e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 619 + CD_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.027923e-05 ; 0.383999 -1.027923e-05 0.000000e+00 2.626330e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 620 + CD_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.056655e-05 ; 0.384882 -1.056655e-05 0.000000e+00 3.122444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 621 + CD_Lyso_78 CD_Lyso_80 1 0.000000e+00 9.217367e-06 ; 0.380526 -9.217367e-06 0.000000e+00 2.865279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 622 + CD_Lyso_78 NE_Lyso_80 1 0.000000e+00 2.474615e-06 ; 0.341030 -2.474615e-06 0.000000e+00 1.405255e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 623 + CD_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.279670e-06 ; 0.356958 -4.279670e-06 0.000000e+00 1.895146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 624 + CD_Lyso_78 NH1_Lyso_80 1 0.000000e+00 3.755966e-06 ; 0.353097 -3.755966e-06 0.000000e+00 1.159297e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 625 + CD_Lyso_78 NH2_Lyso_80 1 0.000000e+00 3.755966e-06 ; 0.353097 -3.755966e-06 0.000000e+00 1.159297e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 626 + CD_Lyso_78 C_Lyso_80 1 0.000000e+00 2.332055e-06 ; 0.339348 -2.332055e-06 0.000000e+00 8.052255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 627 + CD_Lyso_78 O_Lyso_80 1 0.000000e+00 4.459584e-06 ; 0.358185 -4.459584e-06 0.000000e+00 1.397705e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 628 CD_Lyso_78 CA_Lyso_81 1 0.000000e+00 2.128763e-04 ; 0.494323 -2.128763e-04 6.190547e-03 9.219155e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 630 CD_Lyso_78 CB_Lyso_81 1 3.555957e-03 2.444694e-05 ; 0.436058 1.293090e-01 8.542317e-02 7.094867e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 631 CD_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.015874e-05 ; 0.420034 -3.015874e-05 2.051054e-02 5.828152e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 632 + CD_Lyso_78 OD1_Lyso_81 1 0.000000e+00 1.810201e-06 ; 0.332259 -1.810201e-06 0.000000e+00 5.459165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 633 CD_Lyso_78 ND2_Lyso_81 1 0.000000e+00 7.104020e-05 ; 0.451120 -7.104020e-05 1.990499e-02 8.100337e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 607 634 + CD_Lyso_78 O_Lyso_81 1 0.000000e+00 1.545603e-06 ; 0.327913 -1.545603e-06 0.000000e+00 1.726805e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 636 + CD_Lyso_78 CA_Lyso_82 1 0.000000e+00 2.752357e-05 ; 0.416846 -2.752357e-05 0.000000e+00 4.090377e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 638 + CD_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.010593e-05 ; 0.383455 -1.010593e-05 0.000000e+00 4.548830e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 639 + CD_Lyso_78 CD_Lyso_83 1 0.000000e+00 1.188380e-05 ; 0.388669 -1.188380e-05 0.000000e+00 1.771775e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 646 + CD_Lyso_78 CE_Lyso_83 1 0.000000e+00 1.236171e-05 ; 0.389948 -1.236171e-05 0.000000e+00 2.324265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 647 + CD_Lyso_78 NZ_Lyso_83 1 0.000000e+00 4.990480e-06 ; 0.361558 -4.990480e-06 0.000000e+00 2.084312e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 607 648 CD_Lyso_78 CA_Lyso_84 1 1.116997e-02 1.288031e-04 ; 0.475312 2.421686e-01 1.522038e-01 1.647950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 652 CD_Lyso_78 CB_Lyso_84 1 2.976285e-03 7.526787e-06 ; 0.369110 2.942249e-01 4.144375e-01 2.586925e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 653 CD_Lyso_78 CG_Lyso_84 1 5.258708e-03 2.306407e-05 ; 0.404585 2.997521e-01 4.609450e-01 1.229022e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 654 CD_Lyso_78 CD1_Lyso_84 1 1.999677e-03 3.165993e-06 ; 0.341396 3.157545e-01 6.271639e-01 1.075917e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 655 CD_Lyso_78 CD2_Lyso_84 1 1.999677e-03 3.165993e-06 ; 0.341396 3.157545e-01 6.271639e-01 1.075917e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 656 CD_Lyso_78 C_Lyso_84 1 3.469504e-03 2.156201e-05 ; 0.428782 1.395679e-01 2.113462e-02 1.256000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 657 - CD_Lyso_78 N_Lyso_85 1 0.000000e+00 3.187585e-06 ; 0.348301 -3.187585e-06 4.988975e-04 4.410000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 659 - CD_Lyso_78 CA_Lyso_85 1 0.000000e+00 2.409297e-05 ; 0.412247 -2.409297e-05 1.306560e-03 1.421050e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 660 - CD_Lyso_78 CA_Lyso_87 1 0.000000e+00 3.967525e-05 ; 0.429744 -3.967525e-05 1.782250e-05 1.084750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 676 - CD_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.469931e-05 ; 0.413102 -2.469931e-05 1.105483e-03 3.280375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 677 - CD_Lyso_78 N_Lyso_88 1 0.000000e+00 3.105779e-06 ; 0.347548 -3.105779e-06 6.063925e-04 2.375000e-07 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 682 CD_Lyso_78 CA_Lyso_88 1 9.548804e-03 1.420604e-04 ; 0.495930 1.604593e-01 3.159245e-02 8.795000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 683 CD_Lyso_78 CB_Lyso_88 1 8.329465e-03 6.026498e-05 ; 0.439786 2.878122e-01 3.663263e-01 4.253000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 684 CD_Lyso_78 CG_Lyso_88 1 5.372921e-03 2.421973e-05 ; 0.406437 2.979831e-01 4.455190e-01 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 685 @@ -39387,7 +43984,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_78 CE2_Lyso_88 1 2.695170e-03 5.510525e-06 ; 0.356261 3.295486e-01 8.178207e-01 4.994250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 689 CD_Lyso_78 CZ_Lyso_88 1 4.677652e-03 1.839861e-05 ; 0.397307 2.973109e-01 4.397929e-01 7.285000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 690 CD_Lyso_78 OH_Lyso_88 1 2.699800e-03 9.149407e-06 ; 0.387564 1.991638e-01 6.653279e-02 1.209075e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 607 691 - CD_Lyso_78 CA_Lyso_96 1 0.000000e+00 3.002187e-05 ; 0.419875 -3.002187e-05 2.549500e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 748 CD_Lyso_78 CA_Lyso_99 1 1.198038e-02 1.158074e-04 ; 0.461542 3.098456e-01 5.597581e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 769 CD_Lyso_78 CB_Lyso_99 1 5.048633e-03 2.053927e-05 ; 0.399548 3.102436e-01 5.640614e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 770 CD_Lyso_78 C_Lyso_99 1 3.528066e-03 9.920099e-06 ; 0.375690 3.136877e-01 6.027107e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 771 @@ -39403,18 +43999,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_78 CB_Lyso_103 1 4.909187e-03 1.773227e-05 ; 0.391705 3.397777e-01 9.957314e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 799 CD_Lyso_78 CG1_Lyso_103 1 2.506901e-03 4.623239e-06 ; 0.350188 3.398348e-01 9.968258e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 800 CD_Lyso_78 CG2_Lyso_103 1 2.506901e-03 4.623239e-06 ; 0.350188 3.398348e-01 9.968258e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 801 - CD_Lyso_78 C_Lyso_107 1 0.000000e+00 6.165269e-06 ; 0.367984 -6.165269e-06 1.965175e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 834 CD_Lyso_78 CA_Lyso_108 1 6.541687e-03 4.681702e-05 ; 0.438988 2.285156e-01 1.170383e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 837 CD_Lyso_78 CB_Lyso_108 1 2.872710e-03 9.093921e-06 ; 0.383186 2.268676e-01 1.133850e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 838 CD_Lyso_78 CG_Lyso_108 1 2.415625e-03 5.706156e-06 ; 0.364938 2.556556e-01 1.973041e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 839 CD_Lyso_78 CD_Lyso_108 1 1.892822e-03 4.332609e-06 ; 0.363028 2.067331e-01 7.696480e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 840 CD_Lyso_78 OE1_Lyso_108 1 8.875701e-04 1.241055e-06 ; 0.334399 1.586917e-01 3.053595e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 607 841 CD_Lyso_78 OE2_Lyso_108 1 8.875701e-04 1.241055e-06 ; 0.334399 1.586917e-01 3.053595e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 607 842 - CD_Lyso_78 C_Lyso_108 1 0.000000e+00 4.934373e-06 ; 0.361218 -4.934373e-06 1.080000e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 843 CD_Lyso_78 CB_Lyso_111 1 6.203601e-03 4.797799e-05 ; 0.444699 2.005329e-01 6.830890e-02 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 858 CD_Lyso_78 CG1_Lyso_111 1 2.036256e-03 5.760021e-06 ; 0.376067 1.799619e-01 4.597968e-02 4.947000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 859 CD_Lyso_78 CG2_Lyso_111 1 2.036256e-03 5.760021e-06 ; 0.376067 1.799619e-01 4.597968e-02 4.947000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 860 - CD_Lyso_78 CG_Lyso_118 1 0.000000e+00 2.558190e-05 ; 0.414312 -2.558190e-05 8.667800e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 907 C_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.970757e-05 ; 0.405402 -1.970757e-05 9.999815e-01 9.999965e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 613 C_Lyso_78 CD1_Lyso_79 1 0.000000e+00 7.098663e-06 ; 0.372333 -7.098663e-06 7.324904e-02 4.347670e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 614 C_Lyso_78 CD2_Lyso_79 1 0.000000e+00 7.098663e-06 ; 0.372333 -7.098663e-06 7.324904e-02 4.347670e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 615 @@ -39423,11 +44016,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.596488e-06 ; 0.351822 -3.596488e-06 9.999968e-01 7.986473e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 619 C_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.339144e-05 ; 0.392557 -1.339144e-05 3.817535e-01 2.033751e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 620 C_Lyso_78 CG_Lyso_80 1 0.000000e+00 4.940556e-05 ; 0.437671 -4.940556e-05 4.881940e-02 1.704184e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 621 + C_Lyso_78 CD_Lyso_80 1 0.000000e+00 3.492399e-06 ; 0.350962 -3.492399e-06 0.000000e+00 2.884136e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 622 + C_Lyso_78 NE_Lyso_80 1 0.000000e+00 1.691712e-06 ; 0.330390 -1.691712e-06 0.000000e+00 3.194955e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 623 + C_Lyso_78 CZ_Lyso_80 1 0.000000e+00 2.794371e-06 ; 0.344501 -2.794371e-06 0.000000e+00 2.358987e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 624 C_Lyso_78 C_Lyso_80 1 3.755610e-03 1.797570e-05 ; 0.410520 1.961622e-01 9.541150e-01 2.189167e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 627 + C_Lyso_78 O_Lyso_80 1 0.000000e+00 4.295188e-07 ; 0.294724 -4.295188e-07 0.000000e+00 1.845023e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 628 C_Lyso_78 N_Lyso_81 1 1.865648e-03 2.765361e-06 ; 0.337666 3.146643e-01 9.994082e-01 2.344780e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 629 C_Lyso_78 CA_Lyso_81 1 5.738840e-03 2.806214e-05 ; 0.411986 2.934049e-01 9.999443e-01 3.531825e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 630 C_Lyso_78 CB_Lyso_81 1 3.966503e-03 1.330591e-05 ; 0.386907 2.956043e-01 9.952026e-01 3.369415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 631 - C_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.801293e-06 ; 0.353450 -3.801293e-06 6.974750e-05 7.200125e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 632 C_Lyso_78 ND2_Lyso_81 1 0.000000e+00 2.646522e-06 ; 0.342944 -2.646522e-06 2.096175e-03 2.372497e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 608 634 C_Lyso_78 C_Lyso_81 1 6.552927e-03 4.256682e-05 ; 0.431956 2.521967e-01 1.845995e-01 1.868775e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 635 C_Lyso_78 O_Lyso_81 1 3.703762e-03 1.245065e-05 ; 0.387042 2.754446e-01 2.887437e-01 5.856100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 636 @@ -39437,17 +44033,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_78 CD1_Lyso_84 1 3.857103e-03 2.551346e-05 ; 0.433263 1.457784e-01 2.381746e-02 5.320500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 655 C_Lyso_78 CD2_Lyso_84 1 3.857103e-03 2.551346e-05 ; 0.433263 1.457784e-01 2.381746e-02 5.320500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 656 C_Lyso_78 C_Lyso_84 1 6.458330e-03 3.492133e-05 ; 0.418950 2.985999e-01 4.508381e-01 2.401000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 657 - C_Lyso_78 O_Lyso_84 1 0.000000e+00 1.015930e-06 ; 0.316645 -1.015930e-06 3.230500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 658 C_Lyso_78 N_Lyso_85 1 4.029567e-03 1.240936e-05 ; 0.381430 3.271203e-01 7.804852e-01 2.502250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 659 C_Lyso_78 CA_Lyso_85 1 6.531393e-03 3.138268e-05 ; 0.410784 3.398299e-01 9.967324e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 660 C_Lyso_78 CB_Lyso_85 1 6.223314e-03 2.867489e-05 ; 0.407925 3.376616e-01 9.560007e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 661 C_Lyso_78 CG_Lyso_85 1 7.965426e-03 5.801110e-05 ; 0.440268 2.734305e-01 2.777669e-01 1.717500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 662 C_Lyso_78 CD_Lyso_85 1 5.958174e-03 4.009207e-05 ; 0.434501 2.213645e-01 1.019920e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 663 C_Lyso_78 CB_Lyso_88 1 5.494232e-03 5.791278e-05 ; 0.468250 1.303105e-01 1.768606e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 684 - C_Lyso_78 CG_Lyso_88 1 0.000000e+00 3.421180e-06 ; 0.350360 -3.421180e-06 1.816175e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 685 - C_Lyso_78 CD1_Lyso_88 1 0.000000e+00 2.800056e-06 ; 0.344559 -2.800056e-06 8.675950e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 686 - C_Lyso_78 CD2_Lyso_88 1 0.000000e+00 2.800056e-06 ; 0.344559 -2.800056e-06 8.675950e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 687 - C_Lyso_78 CB_Lyso_108 1 0.000000e+00 6.623664e-06 ; 0.370190 -6.623664e-06 1.068245e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 838 C_Lyso_78 CG_Lyso_108 1 4.344542e-03 4.243923e-05 ; 0.462350 1.111887e-01 1.224137e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 839 O_Lyso_78 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 609 O_Lyso_78 CB_Lyso_79 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998809e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 612 @@ -39459,7 +44050,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 N_Lyso_80 1 0.000000e+00 8.267273e-07 ; 0.311253 -8.267273e-07 9.997934e-01 6.644317e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 618 O_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.354332e-06 ; 0.349784 -3.354332e-06 9.982079e-01 5.149829e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 609 619 O_Lyso_78 CB_Lyso_80 1 0.000000e+00 2.437452e-06 ; 0.340600 -2.437452e-06 2.840357e-03 2.230490e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 620 - O_Lyso_78 CG_Lyso_80 1 0.000000e+00 5.020943e-06 ; 0.361742 -5.020943e-06 1.293325e-04 2.061521e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 621 + O_Lyso_78 CG_Lyso_80 1 0.000000e+00 4.278261e-06 ; 0.356949 -4.278261e-06 1.293325e-04 2.061521e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 621 + O_Lyso_78 CD_Lyso_80 1 0.000000e+00 2.576975e-06 ; 0.342184 -2.576975e-06 0.000000e+00 6.917866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 622 + O_Lyso_78 NE_Lyso_80 1 0.000000e+00 4.066945e-07 ; 0.293386 -4.066945e-07 0.000000e+00 1.612194e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 623 + O_Lyso_78 CZ_Lyso_80 1 0.000000e+00 7.863635e-07 ; 0.309957 -7.863635e-07 0.000000e+00 1.075244e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 624 + O_Lyso_78 NH1_Lyso_80 1 0.000000e+00 5.604628e-07 ; 0.301332 -5.604628e-07 0.000000e+00 4.318752e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 625 + O_Lyso_78 NH2_Lyso_80 1 0.000000e+00 5.604628e-07 ; 0.301332 -5.604628e-07 0.000000e+00 4.318752e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 626 O_Lyso_78 C_Lyso_80 1 1.799955e-03 3.860963e-06 ; 0.359119 2.097818e-01 8.970603e-01 1.583728e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 627 O_Lyso_78 O_Lyso_80 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.517294e-01 6.875040e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 628 O_Lyso_78 N_Lyso_81 1 4.103181e-04 1.534766e-07 ; 0.268423 2.742453e-01 9.970631e-01 5.091697e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 629 @@ -39467,9 +44063,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 CB_Lyso_81 1 1.056818e-03 1.053114e-06 ; 0.316043 2.651339e-01 9.949190e-01 6.054400e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 631 O_Lyso_78 CG_Lyso_81 1 1.691376e-03 6.509531e-06 ; 0.395869 1.098679e-01 2.019250e-02 2.437962e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 632 O_Lyso_78 OD1_Lyso_81 1 3.352265e-03 2.263799e-05 ; 0.434760 1.241020e-01 1.461429e-01 1.341717e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 633 - O_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.171450e-06 ; 0.320425 -1.171450e-06 2.960200e-04 4.538547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 609 634 + O_Lyso_78 ND2_Lyso_81 1 0.000000e+00 9.715108e-07 ; 0.315467 -9.715108e-07 2.960200e-04 4.538547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 609 634 O_Lyso_78 C_Lyso_81 1 2.433438e-03 4.387595e-06 ; 0.348873 3.374071e-01 9.513302e-01 8.925050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 635 O_Lyso_78 O_Lyso_81 1 6.561272e-04 3.906900e-07 ; 0.290051 2.754760e-01 1.000000e+00 4.987177e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 636 + O_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.507207e-06 ; 0.327226 -1.507207e-06 0.000000e+00 1.461182e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 609 639 O_Lyso_78 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 641 O_Lyso_78 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 650 O_Lyso_78 CA_Lyso_84 1 4.385933e-03 1.425155e-05 ; 0.384858 3.374441e-01 9.520085e-01 2.499250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 609 652 @@ -39484,7 +44081,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 CB_Lyso_85 1 1.482956e-03 1.618372e-06 ; 0.320867 3.397177e-01 9.945834e-01 2.498250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 661 O_Lyso_78 CG_Lyso_85 1 2.549717e-03 5.374425e-06 ; 0.358074 3.024070e-01 4.851053e-01 2.501750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 662 O_Lyso_78 CD_Lyso_85 1 2.511109e-03 6.807150e-06 ; 0.373408 2.315825e-01 1.241532e-01 4.456000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 663 - O_Lyso_78 C_Lyso_85 1 0.000000e+00 9.437336e-07 ; 0.314705 -9.437336e-07 5.719225e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 666 O_Lyso_78 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 667 O_Lyso_78 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 674 O_Lyso_78 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 681 @@ -39514,8 +44110,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 823 O_Lyso_78 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 831 O_Lyso_78 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 835 - O_Lyso_78 OE1_Lyso_108 1 0.000000e+00 3.737191e-06 ; 0.352949 -3.737191e-06 4.240250e-05 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 609 841 - O_Lyso_78 OE2_Lyso_108 1 0.000000e+00 3.737191e-06 ; 0.352949 -3.737191e-06 4.240250e-05 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 609 842 + O_Lyso_78 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 609 841 + O_Lyso_78 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 609 842 O_Lyso_78 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 844 O_Lyso_78 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 851 O_Lyso_78 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 855 @@ -39590,22 +44186,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_79 CA_Lyso_80 1 0.000000e+00 3.500782e-06 ; 0.351032 -3.500782e-06 9.999923e-01 9.999402e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 619 N_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.185736e-06 ; 0.362717 -5.185736e-06 4.735675e-01 1.953199e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 620 N_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.285474e-05 ; 0.423042 -3.285474e-05 1.639383e-02 9.888667e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 621 + N_Lyso_79 CD_Lyso_80 1 0.000000e+00 4.356304e-06 ; 0.357487 -4.356304e-06 0.000000e+00 4.835007e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 622 N_Lyso_79 C_Lyso_80 1 1.925508e-03 9.798053e-06 ; 0.414730 9.459994e-02 2.206046e-01 3.573103e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 627 + N_Lyso_79 O_Lyso_80 1 0.000000e+00 2.205618e-07 ; 0.278801 -2.205618e-07 0.000000e+00 1.589499e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 610 628 N_Lyso_79 N_Lyso_81 1 3.544863e-03 1.099570e-05 ; 0.381889 2.857038e-01 7.229895e-01 2.961510e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 610 629 N_Lyso_79 CA_Lyso_81 1 1.193523e-02 1.288513e-04 ; 0.470121 2.763839e-01 3.784079e-01 1.854502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 630 N_Lyso_79 CB_Lyso_81 1 5.184421e-03 4.116241e-05 ; 0.446649 1.632449e-01 3.333212e-02 8.475275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 631 - N_Lyso_79 CB_Lyso_84 1 0.000000e+00 4.216557e-06 ; 0.356517 -4.216557e-06 5.506525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 653 - N_Lyso_79 N_Lyso_85 1 0.000000e+00 8.812086e-07 ; 0.312913 -8.812086e-07 1.378572e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 610 659 N_Lyso_79 CA_Lyso_85 1 1.025434e-02 8.039795e-05 ; 0.445714 3.269717e-01 7.782568e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 660 N_Lyso_79 CB_Lyso_85 1 7.076468e-03 3.910816e-05 ; 0.420477 3.201148e-01 6.820553e-01 2.496000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 661 N_Lyso_79 CG_Lyso_85 1 5.928241e-03 3.553479e-05 ; 0.426208 2.472509e-01 1.678412e-01 6.500000e-08 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 662 N_Lyso_79 CD_Lyso_85 1 5.085518e-03 2.802807e-05 ; 0.420284 2.306839e-01 1.220248e-01 3.050000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 663 N_Lyso_79 CE_Lyso_85 1 1.876710e-03 1.139782e-05 ; 0.427140 7.725254e-02 6.371282e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 664 - N_Lyso_79 CB_Lyso_88 1 0.000000e+00 6.836820e-06 ; 0.371169 -6.836820e-06 5.195000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 684 - N_Lyso_79 CD1_Lyso_88 1 0.000000e+00 1.710416e-06 ; 0.330693 -1.710416e-06 5.991775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 686 - N_Lyso_79 CD2_Lyso_88 1 0.000000e+00 1.710416e-06 ; 0.330693 -1.710416e-06 5.991775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 687 - N_Lyso_79 CE1_Lyso_88 1 0.000000e+00 2.096532e-06 ; 0.336350 -2.096532e-06 1.122300e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 688 - N_Lyso_79 CE2_Lyso_88 1 0.000000e+00 2.096532e-06 ; 0.336350 -2.096532e-06 1.122300e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 689 CA_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.149074e-05 ; 0.439182 -5.149074e-05 9.999874e-01 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 620 CA_Lyso_79 CG_Lyso_80 1 0.000000e+00 7.284253e-05 ; 0.452063 -7.284253e-05 7.150827e-01 8.500822e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 621 CA_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.272933e-04 ; 0.473588 -1.272933e-04 4.844272e-02 2.768972e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 622 @@ -39617,9 +44208,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_79 N_Lyso_81 1 0.000000e+00 3.170405e-06 ; 0.348145 -3.170405e-06 9.999937e-01 4.226340e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 611 629 CA_Lyso_79 CA_Lyso_81 1 0.000000e+00 2.874901e-05 ; 0.418362 -2.874901e-05 9.999877e-01 3.971075e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 630 CA_Lyso_79 CB_Lyso_81 1 8.015676e-03 1.667570e-04 ; 0.524434 9.632439e-02 6.200018e-01 9.714327e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 631 + CA_Lyso_79 CG_Lyso_81 1 0.000000e+00 7.134329e-06 ; 0.372488 -7.134329e-06 0.000000e+00 3.001228e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 632 + CA_Lyso_79 OD1_Lyso_81 1 0.000000e+00 3.014036e-06 ; 0.346680 -3.014036e-06 0.000000e+00 3.254332e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 633 + CA_Lyso_79 ND2_Lyso_81 1 0.000000e+00 9.728552e-06 ; 0.382241 -9.728552e-06 0.000000e+00 4.941433e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 611 634 CA_Lyso_79 C_Lyso_81 1 6.998062e-03 9.743801e-05 ; 0.490484 1.256514e-01 2.538034e-01 2.261687e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 635 CA_Lyso_79 O_Lyso_81 1 3.335262e-03 2.492372e-05 ; 0.442161 1.115802e-01 2.437217e-01 2.847224e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 636 - CA_Lyso_79 CA_Lyso_82 1 0.000000e+00 5.140076e-05 ; 0.439118 -5.140076e-05 2.120500e-04 1.957181e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 638 + CA_Lyso_79 N_Lyso_82 1 0.000000e+00 8.846778e-06 ; 0.379227 -8.846778e-06 0.000000e+00 4.321890e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 611 637 + CA_Lyso_79 CA_Lyso_82 1 0.000000e+00 3.220055e-05 ; 0.422333 -3.220055e-05 2.120500e-04 1.957181e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 638 + CA_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.410435e-05 ; 0.394257 -1.410435e-05 0.000000e+00 1.814438e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 611 639 CA_Lyso_79 CA_Lyso_84 1 2.061880e-02 6.899125e-04 ; 0.567660 1.540540e-01 2.792893e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 652 CA_Lyso_79 CB_Lyso_84 1 1.636695e-02 3.861315e-04 ; 0.535543 1.734365e-01 4.055396e-02 5.535750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 653 CA_Lyso_79 C_Lyso_84 1 9.155532e-03 1.282674e-04 ; 0.490989 1.633769e-01 3.341689e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 657 @@ -39631,7 +44227,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_79 CE_Lyso_85 1 7.925324e-03 4.723043e-05 ; 0.425795 3.324698e-01 8.651083e-01 2.241275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 664 CA_Lyso_79 NZ_Lyso_85 1 8.676752e-03 7.399965e-05 ; 0.452007 2.543459e-01 1.923937e-01 2.242300e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 611 665 CA_Lyso_79 C_Lyso_85 1 1.009165e-02 1.411609e-04 ; 0.490861 1.803643e-01 4.633707e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 666 - CA_Lyso_79 O_Lyso_85 1 0.000000e+00 4.353768e-06 ; 0.357469 -4.353768e-06 1.051052e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 667 CA_Lyso_79 CB_Lyso_88 1 1.866068e-02 4.112221e-04 ; 0.529491 2.116988e-01 8.468182e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 684 CA_Lyso_79 CD1_Lyso_88 1 1.076724e-02 1.364049e-04 ; 0.482823 2.124806e-01 8.596540e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 686 CA_Lyso_79 CD2_Lyso_88 1 1.076724e-02 1.364049e-04 ; 0.482823 2.124806e-01 8.596540e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 687 @@ -39642,14 +44237,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.721057e-05 ; 0.427453 -3.721057e-05 2.606537e-01 1.300462e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 621 CB_Lyso_79 CD_Lyso_80 1 0.000000e+00 3.158962e-05 ; 0.421660 -3.158962e-05 1.512262e-02 2.608251e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 622 CB_Lyso_79 NE_Lyso_80 1 0.000000e+00 3.965577e-06 ; 0.354698 -3.965577e-06 2.033560e-03 3.404225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 623 - CB_Lyso_79 C_Lyso_80 1 0.000000e+00 6.617278e-06 ; 0.370160 -6.617278e-06 1.142772e-03 5.642433e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 627 + CB_Lyso_79 C_Lyso_80 1 0.000000e+00 6.392866e-06 ; 0.369098 -6.392866e-06 1.142772e-03 5.642433e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 627 + CB_Lyso_79 O_Lyso_80 1 0.000000e+00 1.882788e-06 ; 0.333350 -1.882788e-06 0.000000e+00 2.173056e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 628 + CB_Lyso_79 N_Lyso_81 1 0.000000e+00 3.107636e-06 ; 0.347565 -3.107636e-06 0.000000e+00 9.784480e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 629 + CB_Lyso_79 CA_Lyso_81 1 0.000000e+00 2.616737e-05 ; 0.415094 -2.616737e-05 0.000000e+00 1.300014e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 630 + CB_Lyso_79 CB_Lyso_81 1 0.000000e+00 1.158490e-05 ; 0.387845 -1.158490e-05 0.000000e+00 6.111136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 631 + CB_Lyso_79 CG_Lyso_81 1 0.000000e+00 4.160661e-06 ; 0.356120 -4.160661e-06 0.000000e+00 3.134323e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 632 + CB_Lyso_79 OD1_Lyso_81 1 0.000000e+00 4.105378e-06 ; 0.355724 -4.105378e-06 0.000000e+00 3.418650e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 633 + CB_Lyso_79 ND2_Lyso_81 1 0.000000e+00 8.190121e-06 ; 0.376797 -8.190121e-06 0.000000e+00 4.389273e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 634 + CB_Lyso_79 C_Lyso_81 1 0.000000e+00 3.648795e-06 ; 0.352246 -3.648795e-06 0.000000e+00 2.678691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 635 + CB_Lyso_79 O_Lyso_81 1 0.000000e+00 2.279194e-06 ; 0.338700 -2.279194e-06 0.000000e+00 3.486573e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 636 + CB_Lyso_79 N_Lyso_82 1 0.000000e+00 1.458578e-06 ; 0.326333 -1.458578e-06 0.000000e+00 5.708237e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 637 + CB_Lyso_79 CA_Lyso_82 1 0.000000e+00 2.000044e-05 ; 0.405901 -2.000044e-05 0.000000e+00 2.718754e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 638 + CB_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.388255e-05 ; 0.393737 -1.388255e-05 0.000000e+00 2.315109e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 612 639 + CB_Lyso_79 O_Lyso_82 1 0.000000e+00 2.048401e-06 ; 0.335700 -2.048401e-06 0.000000e+00 1.602462e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 641 + CB_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.651836e-05 ; 0.399482 -1.651836e-05 0.000000e+00 2.276637e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 647 + CB_Lyso_79 NZ_Lyso_83 1 0.000000e+00 6.572779e-06 ; 0.369952 -6.572779e-06 0.000000e+00 1.849835e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 648 CB_Lyso_79 CA_Lyso_85 1 1.950837e-02 2.995321e-04 ; 0.498544 3.176427e-01 6.503698e-01 2.040000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 660 CB_Lyso_79 CB_Lyso_85 1 1.113125e-02 9.407612e-05 ; 0.451325 3.292673e-01 8.134058e-01 3.693250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 661 CB_Lyso_79 CG_Lyso_85 1 8.734843e-03 5.707738e-05 ; 0.432383 3.341844e-01 8.941272e-01 7.941000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 662 CB_Lyso_79 CD_Lyso_85 1 6.380495e-03 3.093353e-05 ; 0.411398 3.290177e-01 8.095089e-01 2.090750e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 663 CB_Lyso_79 CE_Lyso_85 1 7.710252e-03 4.727910e-05 ; 0.427826 3.143460e-01 6.103941e-01 3.885275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 664 CB_Lyso_79 NZ_Lyso_85 1 6.363885e-03 4.507352e-05 ; 0.438228 2.246276e-01 1.086016e-01 2.331625e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 665 - CB_Lyso_79 CB_Lyso_88 1 0.000000e+00 1.694825e-05 ; 0.400338 -1.694825e-05 7.600625e-04 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 684 CB_Lyso_79 CD1_Lyso_88 1 5.413883e-03 5.332551e-05 ; 0.462989 1.374114e-01 2.027555e-02 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 686 CB_Lyso_79 CD2_Lyso_88 1 5.413883e-03 5.332551e-05 ; 0.462989 1.374114e-01 2.027555e-02 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 687 CB_Lyso_79 CE1_Lyso_88 1 4.912352e-03 5.044969e-05 ; 0.466224 1.195805e-01 1.438668e-02 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 688 @@ -39659,10 +44268,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_79 CA_Lyso_80 1 0.000000e+00 4.740748e-04 ; 0.528430 -4.740748e-04 9.702320e-01 9.931399e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 619 CG_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.447843e-04 ; 0.478696 -1.447843e-04 5.813172e-03 2.113668e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 620 CG_Lyso_79 CG_Lyso_80 1 0.000000e+00 2.509212e-05 ; 0.413645 -2.509212e-05 4.828922e-03 8.358752e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 621 - CG_Lyso_79 CD_Lyso_80 1 0.000000e+00 2.098984e-05 ; 0.407537 -2.098984e-05 1.002457e-03 2.025598e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 622 - CG_Lyso_79 NE_Lyso_80 1 0.000000e+00 1.553432e-05 ; 0.397443 -1.553432e-05 4.735000e-06 4.579870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 623 - CG_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.556282e-05 ; 0.397503 -1.556282e-05 1.000080e-03 3.521002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 624 - CG_Lyso_79 N_Lyso_85 1 0.000000e+00 8.686438e-06 ; 0.378649 -8.686438e-06 5.517325e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 659 + CG_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.922566e-05 ; 0.404567 -1.922566e-05 1.002457e-03 2.025598e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 622 + CG_Lyso_79 NE_Lyso_80 1 0.000000e+00 8.913906e-06 ; 0.379466 -8.913906e-06 4.735000e-06 4.579870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 623 + CG_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.483432e-05 ; 0.395918 -1.483432e-05 1.000080e-03 3.521002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 624 + CG_Lyso_79 C_Lyso_80 1 0.000000e+00 1.338225e-05 ; 0.392534 -1.338225e-05 0.000000e+00 2.432627e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 627 + CG_Lyso_79 O_Lyso_80 1 0.000000e+00 7.531286e-06 ; 0.374173 -7.531286e-06 0.000000e+00 1.657399e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 628 + CG_Lyso_79 N_Lyso_81 1 0.000000e+00 6.314721e-06 ; 0.368720 -6.314721e-06 0.000000e+00 7.056863e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 629 + CG_Lyso_79 CA_Lyso_81 1 0.000000e+00 5.674105e-05 ; 0.442750 -5.674105e-05 0.000000e+00 1.488862e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 630 + CG_Lyso_79 CB_Lyso_81 1 0.000000e+00 2.841358e-05 ; 0.417953 -2.841358e-05 0.000000e+00 7.138250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 631 + CG_Lyso_79 CG_Lyso_81 1 0.000000e+00 8.754892e-06 ; 0.378897 -8.754892e-06 0.000000e+00 3.909821e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 632 + CG_Lyso_79 OD1_Lyso_81 1 0.000000e+00 5.434393e-06 ; 0.364135 -5.434393e-06 0.000000e+00 3.928902e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 633 + CG_Lyso_79 ND2_Lyso_81 1 0.000000e+00 1.588142e-05 ; 0.398175 -1.588142e-05 0.000000e+00 4.922528e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 613 634 + CG_Lyso_79 C_Lyso_81 1 0.000000e+00 7.632296e-06 ; 0.374589 -7.632296e-06 0.000000e+00 2.192031e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 635 + CG_Lyso_79 O_Lyso_81 1 0.000000e+00 6.847055e-06 ; 0.371215 -6.847055e-06 0.000000e+00 3.234258e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 636 + CG_Lyso_79 N_Lyso_82 1 0.000000e+00 8.843699e-06 ; 0.379216 -8.843699e-06 0.000000e+00 4.310410e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 637 + CG_Lyso_79 CA_Lyso_82 1 0.000000e+00 4.176972e-05 ; 0.431590 -4.176972e-05 0.000000e+00 2.943353e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 638 + CG_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.978199e-05 ; 0.405530 -1.978199e-05 0.000000e+00 2.593953e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 639 + CG_Lyso_79 O_Lyso_82 1 0.000000e+00 4.241861e-06 ; 0.356694 -4.241861e-06 0.000000e+00 1.656077e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 641 + CG_Lyso_79 CA_Lyso_83 1 0.000000e+00 6.574849e-05 ; 0.448219 -6.574849e-05 0.000000e+00 1.468872e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 643 + CG_Lyso_79 CG_Lyso_83 1 0.000000e+00 3.455172e-05 ; 0.424821 -3.455172e-05 0.000000e+00 2.530312e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 645 + CG_Lyso_79 CD_Lyso_83 1 0.000000e+00 3.667930e-05 ; 0.426942 -3.667930e-05 0.000000e+00 3.919177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 646 + CG_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.277449e-05 ; 0.391017 -1.277449e-05 0.000000e+00 6.321885e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 647 + CG_Lyso_79 NZ_Lyso_83 1 0.000000e+00 1.538889e-05 ; 0.397131 -1.538889e-05 0.000000e+00 4.666102e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 613 648 + CG_Lyso_79 CG_Lyso_84 1 0.000000e+00 6.909523e-05 ; 0.450078 -6.909523e-05 0.000000e+00 2.051355e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 654 + CG_Lyso_79 CD1_Lyso_84 1 0.000000e+00 2.417330e-05 ; 0.412361 -2.417330e-05 0.000000e+00 1.624592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 655 + CG_Lyso_79 CD2_Lyso_84 1 0.000000e+00 2.417330e-05 ; 0.412361 -2.417330e-05 0.000000e+00 1.624592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 656 CG_Lyso_79 CA_Lyso_85 1 2.068897e-02 3.231995e-04 ; 0.499983 3.310909e-01 8.424552e-01 1.317125e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 660 CG_Lyso_79 CB_Lyso_85 1 1.512975e-02 1.734053e-04 ; 0.474830 3.300207e-01 8.252836e-01 1.491200e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 661 CG_Lyso_79 CG_Lyso_85 1 9.381350e-03 6.570156e-05 ; 0.437406 3.348845e-01 9.062533e-01 3.142225e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 662 @@ -39685,15 +44315,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_79 CG_Lyso_89 1 5.003606e-03 6.918354e-05 ; 0.489914 9.046975e-02 8.216420e-03 1.250275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 697 CG_Lyso_79 OD1_Lyso_89 1 2.526839e-03 1.423319e-05 ; 0.421814 1.121483e-01 1.246952e-02 6.102750e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 613 698 CG_Lyso_79 OD2_Lyso_89 1 2.526839e-03 1.423319e-05 ; 0.421814 1.121483e-01 1.246952e-02 6.102750e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 613 699 - CG_Lyso_79 CZ_Lyso_96 1 0.000000e+00 1.310021e-05 ; 0.391838 -1.310021e-05 1.406390e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 753 CD1_Lyso_79 C_Lyso_79 1 0.000000e+00 1.889227e-05 ; 0.403977 -1.889227e-05 9.982566e-01 9.985232e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 616 CD1_Lyso_79 O_Lyso_79 1 0.000000e+00 3.515145e-06 ; 0.351152 -3.515145e-06 2.673015e-02 1.718936e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 617 CD1_Lyso_79 N_Lyso_80 1 0.000000e+00 3.864765e-06 ; 0.353938 -3.864765e-06 2.931547e-03 5.464843e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 618 CD1_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.096281e-05 ; 0.407494 -2.096281e-05 2.369302e-03 2.937732e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 619 - CD1_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.066183e-05 ; 0.385170 -1.066183e-05 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 620 - CD1_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.172961e-05 ; 0.388246 -1.172961e-05 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 621 - CD1_Lyso_79 CD_Lyso_80 1 0.000000e+00 9.823188e-06 ; 0.382550 -9.823188e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 622 - CD1_Lyso_79 CZ_Lyso_80 1 0.000000e+00 5.490501e-06 ; 0.364447 -5.490501e-06 5.001225e-04 1.293012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 624 + CD1_Lyso_79 CB_Lyso_80 1 0.000000e+00 6.387901e-06 ; 0.369074 -6.387901e-06 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 620 + CD1_Lyso_79 CG_Lyso_80 1 0.000000e+00 8.868208e-06 ; 0.379303 -8.868208e-06 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 621 + CD1_Lyso_79 CD_Lyso_80 1 0.000000e+00 5.545066e-06 ; 0.364747 -5.545066e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 622 + CD1_Lyso_79 C_Lyso_80 1 0.000000e+00 3.363348e-06 ; 0.349863 -3.363348e-06 0.000000e+00 2.479017e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 627 + CD1_Lyso_79 O_Lyso_80 1 0.000000e+00 2.007044e-06 ; 0.335130 -2.007044e-06 0.000000e+00 6.307745e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 628 + CD1_Lyso_79 N_Lyso_81 1 0.000000e+00 1.366832e-06 ; 0.324571 -1.366832e-06 0.000000e+00 1.128211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 629 + CD1_Lyso_79 CA_Lyso_81 1 0.000000e+00 1.507746e-05 ; 0.396455 -1.507746e-05 0.000000e+00 3.647787e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 630 + CD1_Lyso_79 CB_Lyso_81 1 0.000000e+00 8.768121e-06 ; 0.378944 -8.768121e-06 0.000000e+00 3.025088e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 631 + CD1_Lyso_79 CG_Lyso_81 1 0.000000e+00 2.456154e-06 ; 0.340817 -2.456154e-06 0.000000e+00 1.279338e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 632 + CD1_Lyso_79 OD1_Lyso_81 1 0.000000e+00 2.308531e-06 ; 0.339061 -2.308531e-06 0.000000e+00 2.310046e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 633 + CD1_Lyso_79 ND2_Lyso_81 1 0.000000e+00 6.853677e-06 ; 0.371245 -6.853677e-06 0.000000e+00 2.989279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 634 + CD1_Lyso_79 C_Lyso_81 1 0.000000e+00 2.115499e-06 ; 0.336603 -2.115499e-06 0.000000e+00 9.094412e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 635 + CD1_Lyso_79 O_Lyso_81 1 0.000000e+00 1.942054e-06 ; 0.334212 -1.942054e-06 0.000000e+00 1.755579e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 636 + CD1_Lyso_79 N_Lyso_82 1 0.000000e+00 2.811282e-06 ; 0.344674 -2.811282e-06 0.000000e+00 1.696052e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 637 + CD1_Lyso_79 CA_Lyso_82 1 0.000000e+00 1.576131e-05 ; 0.397923 -1.576131e-05 0.000000e+00 1.715158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 638 + CD1_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.239563e-05 ; 0.390037 -1.239563e-05 0.000000e+00 1.568666e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 639 + CD1_Lyso_79 CG_Lyso_83 1 0.000000e+00 1.267396e-05 ; 0.390759 -1.267396e-05 0.000000e+00 2.775247e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 645 + CD1_Lyso_79 CD_Lyso_83 1 0.000000e+00 1.320820e-05 ; 0.392106 -1.320820e-05 0.000000e+00 3.759005e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 646 + CD1_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.041688e-05 ; 0.384425 -1.041688e-05 0.000000e+00 6.479012e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 647 + CD1_Lyso_79 NZ_Lyso_83 1 0.000000e+00 5.563865e-06 ; 0.364850 -5.563865e-06 0.000000e+00 4.611537e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 648 + CD1_Lyso_79 CG_Lyso_84 1 0.000000e+00 2.464328e-05 ; 0.413024 -2.464328e-05 0.000000e+00 1.849267e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 654 + CD1_Lyso_79 CD1_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 655 + CD1_Lyso_79 CD2_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 656 CD1_Lyso_79 N_Lyso_85 1 4.011308e-03 2.299120e-05 ; 0.423038 1.749646e-01 4.176419e-02 6.195000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 659 CD1_Lyso_79 CA_Lyso_85 1 4.376591e-03 1.442786e-05 ; 0.385784 3.319021e-01 8.557095e-01 1.489725e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 660 CD1_Lyso_79 CB_Lyso_85 1 4.024671e-03 1.224634e-05 ; 0.380668 3.306698e-01 8.356562e-01 1.749600e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 661 @@ -39703,8 +44351,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_79 NZ_Lyso_85 1 2.565010e-03 5.747321e-06 ; 0.361740 2.861887e-01 3.550590e-01 1.112550e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 665 CD1_Lyso_79 C_Lyso_85 1 5.031521e-03 2.428342e-05 ; 0.411088 2.606326e-01 2.171344e-01 1.886500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 666 CD1_Lyso_79 O_Lyso_85 1 1.676440e-03 2.796266e-06 ; 0.344375 2.512681e-01 1.813301e-01 8.600000e-07 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 667 - CD1_Lyso_79 CA_Lyso_86 1 0.000000e+00 3.005464e-05 ; 0.419913 -3.005464e-05 2.526575e-04 1.061350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 669 - CD1_Lyso_79 N_Lyso_88 1 0.000000e+00 4.003940e-06 ; 0.354983 -4.003940e-06 7.118000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 682 CD1_Lyso_79 CA_Lyso_88 1 1.359285e-02 1.818681e-04 ; 0.487238 2.539828e-01 1.910543e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 683 CD1_Lyso_79 CB_Lyso_88 1 5.245567e-03 2.162610e-05 ; 0.400434 3.180875e-01 6.559605e-01 6.503750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 684 CD1_Lyso_79 CG_Lyso_88 1 4.991670e-03 1.977389e-05 ; 0.397778 3.150211e-01 6.183750e-01 3.942750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 685 @@ -39715,7 +44361,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_79 CZ_Lyso_88 1 4.527128e-03 1.906054e-05 ; 0.401839 2.688131e-01 2.541517e-01 6.618750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 690 CD1_Lyso_79 OH_Lyso_88 1 1.551544e-03 5.119352e-06 ; 0.385841 1.175582e-01 1.383759e-02 5.168250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 614 691 CD1_Lyso_79 C_Lyso_88 1 3.897301e-03 2.511488e-05 ; 0.431381 1.511948e-01 2.643382e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 692 - CD1_Lyso_79 O_Lyso_88 1 0.000000e+00 1.811019e-06 ; 0.332272 -1.811019e-06 3.789550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 693 CD1_Lyso_79 N_Lyso_89 1 2.849291e-03 1.087843e-05 ; 0.395341 1.865724e-01 5.221671e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 694 CD1_Lyso_79 CA_Lyso_89 1 1.049524e-02 1.125794e-04 ; 0.469618 2.446053e-01 1.595105e-01 5.003000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 695 CD1_Lyso_79 CB_Lyso_89 1 4.964452e-03 2.863557e-05 ; 0.423486 2.151675e-01 9.052710e-02 9.272750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 696 @@ -39729,10 +44374,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 O_Lyso_79 1 0.000000e+00 3.515145e-06 ; 0.351152 -3.515145e-06 2.673015e-02 1.718936e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 617 CD2_Lyso_79 N_Lyso_80 1 0.000000e+00 3.864765e-06 ; 0.353938 -3.864765e-06 2.931547e-03 5.464843e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 618 CD2_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.096281e-05 ; 0.407494 -2.096281e-05 2.369302e-03 2.937732e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 619 - CD2_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.066183e-05 ; 0.385170 -1.066183e-05 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 620 - CD2_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.172961e-05 ; 0.388246 -1.172961e-05 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 621 - CD2_Lyso_79 CD_Lyso_80 1 0.000000e+00 9.823188e-06 ; 0.382550 -9.823188e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 622 - CD2_Lyso_79 CZ_Lyso_80 1 0.000000e+00 5.490501e-06 ; 0.364447 -5.490501e-06 5.001225e-04 1.293012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 624 + CD2_Lyso_79 CB_Lyso_80 1 0.000000e+00 6.387901e-06 ; 0.369074 -6.387901e-06 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 620 + CD2_Lyso_79 CG_Lyso_80 1 0.000000e+00 8.868208e-06 ; 0.379303 -8.868208e-06 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 621 + CD2_Lyso_79 CD_Lyso_80 1 0.000000e+00 5.545066e-06 ; 0.364747 -5.545066e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 622 + CD2_Lyso_79 C_Lyso_80 1 0.000000e+00 3.363348e-06 ; 0.349863 -3.363348e-06 0.000000e+00 2.479017e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 627 + CD2_Lyso_79 O_Lyso_80 1 0.000000e+00 2.007044e-06 ; 0.335130 -2.007044e-06 0.000000e+00 6.307745e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 628 + CD2_Lyso_79 N_Lyso_81 1 0.000000e+00 1.366832e-06 ; 0.324571 -1.366832e-06 0.000000e+00 1.128211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 629 + CD2_Lyso_79 CA_Lyso_81 1 0.000000e+00 1.507746e-05 ; 0.396455 -1.507746e-05 0.000000e+00 3.647787e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 630 + CD2_Lyso_79 CB_Lyso_81 1 0.000000e+00 8.768121e-06 ; 0.378944 -8.768121e-06 0.000000e+00 3.025088e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 631 + CD2_Lyso_79 CG_Lyso_81 1 0.000000e+00 2.456154e-06 ; 0.340817 -2.456154e-06 0.000000e+00 1.279338e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 632 + CD2_Lyso_79 OD1_Lyso_81 1 0.000000e+00 2.308531e-06 ; 0.339061 -2.308531e-06 0.000000e+00 2.310046e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 633 + CD2_Lyso_79 ND2_Lyso_81 1 0.000000e+00 6.853677e-06 ; 0.371245 -6.853677e-06 0.000000e+00 2.989279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 634 + CD2_Lyso_79 C_Lyso_81 1 0.000000e+00 2.115499e-06 ; 0.336603 -2.115499e-06 0.000000e+00 9.094412e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 635 + CD2_Lyso_79 O_Lyso_81 1 0.000000e+00 1.942054e-06 ; 0.334212 -1.942054e-06 0.000000e+00 1.755579e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 636 + CD2_Lyso_79 N_Lyso_82 1 0.000000e+00 2.811282e-06 ; 0.344674 -2.811282e-06 0.000000e+00 1.696052e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 637 + CD2_Lyso_79 CA_Lyso_82 1 0.000000e+00 1.576131e-05 ; 0.397923 -1.576131e-05 0.000000e+00 1.715158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 638 + CD2_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.239563e-05 ; 0.390037 -1.239563e-05 0.000000e+00 1.568666e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 639 + CD2_Lyso_79 CG_Lyso_83 1 0.000000e+00 1.267396e-05 ; 0.390759 -1.267396e-05 0.000000e+00 2.775247e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 645 + CD2_Lyso_79 CD_Lyso_83 1 0.000000e+00 1.320820e-05 ; 0.392106 -1.320820e-05 0.000000e+00 3.759005e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 646 + CD2_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.041688e-05 ; 0.384425 -1.041688e-05 0.000000e+00 6.479012e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 647 + CD2_Lyso_79 NZ_Lyso_83 1 0.000000e+00 5.563865e-06 ; 0.364850 -5.563865e-06 0.000000e+00 4.611537e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 648 + CD2_Lyso_79 CG_Lyso_84 1 0.000000e+00 2.464328e-05 ; 0.413024 -2.464328e-05 0.000000e+00 1.849267e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 654 + CD2_Lyso_79 CD1_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 655 + CD2_Lyso_79 CD2_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 656 CD2_Lyso_79 N_Lyso_85 1 4.011308e-03 2.299120e-05 ; 0.423038 1.749646e-01 4.176419e-02 6.195000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 659 CD2_Lyso_79 CA_Lyso_85 1 4.376591e-03 1.442786e-05 ; 0.385784 3.319021e-01 8.557095e-01 1.489725e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 660 CD2_Lyso_79 CB_Lyso_85 1 4.024671e-03 1.224634e-05 ; 0.380668 3.306698e-01 8.356562e-01 1.749600e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 661 @@ -39742,8 +44406,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 NZ_Lyso_85 1 2.565010e-03 5.747321e-06 ; 0.361740 2.861887e-01 3.550590e-01 1.112550e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 665 CD2_Lyso_79 C_Lyso_85 1 5.031521e-03 2.428342e-05 ; 0.411088 2.606326e-01 2.171344e-01 1.886500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 666 CD2_Lyso_79 O_Lyso_85 1 1.676440e-03 2.796266e-06 ; 0.344375 2.512681e-01 1.813301e-01 8.600000e-07 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 667 - CD2_Lyso_79 CA_Lyso_86 1 0.000000e+00 3.005464e-05 ; 0.419913 -3.005464e-05 2.526575e-04 1.061350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 669 - CD2_Lyso_79 N_Lyso_88 1 0.000000e+00 4.003940e-06 ; 0.354983 -4.003940e-06 7.118000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 682 CD2_Lyso_79 CA_Lyso_88 1 1.359285e-02 1.818681e-04 ; 0.487238 2.539828e-01 1.910543e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 683 CD2_Lyso_79 CB_Lyso_88 1 5.245567e-03 2.162610e-05 ; 0.400434 3.180875e-01 6.559605e-01 6.503750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 684 CD2_Lyso_79 CG_Lyso_88 1 4.991670e-03 1.977389e-05 ; 0.397778 3.150211e-01 6.183750e-01 3.942750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 685 @@ -39754,7 +44416,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 CZ_Lyso_88 1 4.527128e-03 1.906054e-05 ; 0.401839 2.688131e-01 2.541517e-01 6.618750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 690 CD2_Lyso_79 OH_Lyso_88 1 1.551544e-03 5.119352e-06 ; 0.385841 1.175582e-01 1.383759e-02 5.168250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 615 691 CD2_Lyso_79 C_Lyso_88 1 3.897301e-03 2.511488e-05 ; 0.431381 1.511948e-01 2.643382e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 692 - CD2_Lyso_79 O_Lyso_88 1 0.000000e+00 1.811019e-06 ; 0.332272 -1.811019e-06 3.789550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 693 CD2_Lyso_79 N_Lyso_89 1 2.849291e-03 1.087843e-05 ; 0.395341 1.865724e-01 5.221671e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 694 CD2_Lyso_79 CA_Lyso_89 1 1.049524e-02 1.125794e-04 ; 0.469618 2.446053e-01 1.595105e-01 5.003000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 695 CD2_Lyso_79 CB_Lyso_89 1 4.964452e-03 2.863557e-05 ; 0.423486 2.151675e-01 9.052710e-02 9.272750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 696 @@ -39774,10 +44435,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_79 N_Lyso_81 1 0.000000e+00 9.037599e-07 ; 0.313572 -9.037599e-07 9.999859e-01 9.351221e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 629 C_Lyso_79 CA_Lyso_81 1 0.000000e+00 6.519964e-06 ; 0.369704 -6.519964e-06 9.999545e-01 7.215260e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 630 C_Lyso_79 CB_Lyso_81 1 0.000000e+00 1.404254e-05 ; 0.394113 -1.404254e-05 2.040828e-01 1.485387e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 631 + C_Lyso_79 CG_Lyso_81 1 0.000000e+00 1.577045e-06 ; 0.328463 -1.577045e-06 0.000000e+00 4.484225e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 616 632 + C_Lyso_79 OD1_Lyso_81 1 0.000000e+00 5.838801e-07 ; 0.302362 -5.838801e-07 0.000000e+00 4.144103e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 616 633 + C_Lyso_79 ND2_Lyso_81 1 0.000000e+00 2.202207e-06 ; 0.337731 -2.202207e-06 0.000000e+00 6.023073e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 616 634 C_Lyso_79 C_Lyso_81 1 2.960696e-03 1.720480e-05 ; 0.424010 1.273732e-01 3.653768e-01 3.149828e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 616 635 C_Lyso_79 O_Lyso_81 1 1.033211e-03 3.272171e-06 ; 0.383214 8.156085e-02 1.142286e-01 2.377788e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 616 636 - C_Lyso_79 CA_Lyso_82 1 0.000000e+00 7.795644e-06 ; 0.375250 -7.795644e-06 4.680425e-04 1.245636e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 638 - C_Lyso_79 N_Lyso_85 1 0.000000e+00 1.879325e-06 ; 0.333299 -1.879325e-06 2.879575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 659 + C_Lyso_79 N_Lyso_82 1 0.000000e+00 5.314169e-07 ; 0.299999 -5.314169e-07 0.000000e+00 6.827240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 637 + C_Lyso_79 CA_Lyso_82 1 0.000000e+00 5.552430e-06 ; 0.364788 -5.552430e-06 4.680425e-04 1.245636e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 638 + C_Lyso_79 CB_Lyso_82 1 0.000000e+00 2.275804e-06 ; 0.338658 -2.275804e-06 0.000000e+00 1.100757e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 616 639 C_Lyso_79 CA_Lyso_85 1 1.232368e-02 1.146381e-04 ; 0.458597 3.312011e-01 8.442440e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 660 C_Lyso_79 CB_Lyso_85 1 3.779051e-03 1.051712e-05 ; 0.375047 3.394758e-01 9.899630e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 661 C_Lyso_79 CG_Lyso_85 1 4.037911e-03 1.203874e-05 ; 0.379377 3.385887e-01 9.732083e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 662 @@ -39794,12 +44459,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_79 O_Lyso_80 1 0.000000e+00 1.284966e-05 ; 0.391208 -1.284966e-05 9.900497e-01 8.587617e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 628 O_Lyso_79 N_Lyso_81 1 0.000000e+00 1.581163e-06 ; 0.328535 -1.581163e-06 8.896613e-01 5.697660e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 629 O_Lyso_79 CA_Lyso_81 1 0.000000e+00 7.985398e-06 ; 0.376003 -7.985398e-06 6.755515e-01 4.226862e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 630 - O_Lyso_79 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 633 + O_Lyso_79 CB_Lyso_81 1 0.000000e+00 2.262135e-06 ; 0.338488 -2.262135e-06 0.000000e+00 1.465728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 617 631 + O_Lyso_79 CG_Lyso_81 1 0.000000e+00 8.011605e-07 ; 0.310439 -8.011605e-07 0.000000e+00 8.680563e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 617 632 + O_Lyso_79 OD1_Lyso_81 1 0.000000e+00 1.067535e-05 ; 0.385211 -1.067535e-05 0.000000e+00 2.055314e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 633 + O_Lyso_79 ND2_Lyso_81 1 0.000000e+00 2.301171e-06 ; 0.338971 -2.301171e-06 0.000000e+00 8.476029e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 617 634 O_Lyso_79 C_Lyso_81 1 1.163756e-03 3.278222e-06 ; 0.375805 1.032823e-01 1.599759e-01 2.192438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 617 635 O_Lyso_79 O_Lyso_81 1 1.264667e-03 3.464705e-06 ; 0.374066 1.154054e-01 6.805588e-01 7.386287e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 636 - O_Lyso_79 N_Lyso_82 1 0.000000e+00 3.964864e-07 ; 0.292765 -3.964864e-07 6.176500e-04 9.552920e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 637 + O_Lyso_79 N_Lyso_82 1 0.000000e+00 3.343463e-07 ; 0.288635 -3.343463e-07 6.176500e-04 9.552920e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 637 O_Lyso_79 CA_Lyso_82 1 0.000000e+00 3.949634e-05 ; 0.429582 -3.949634e-05 6.258428e-03 1.544441e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 638 - O_Lyso_79 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 641 + O_Lyso_79 CB_Lyso_82 1 0.000000e+00 2.495822e-06 ; 0.341272 -2.495822e-06 0.000000e+00 1.335547e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 617 639 + O_Lyso_79 O_Lyso_82 1 0.000000e+00 3.606794e-06 ; 0.351906 -3.606794e-06 0.000000e+00 5.411737e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 641 O_Lyso_79 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 650 O_Lyso_79 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 658 O_Lyso_79 CA_Lyso_85 1 7.478447e-03 4.561299e-05 ; 0.427444 3.065309e-01 5.251696e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 660 @@ -39913,9 +44582,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_80 CZ_Lyso_80 1 0.000000e+00 5.126320e-06 ; 0.362369 -5.126320e-06 6.613382e-03 5.323712e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 624 N_Lyso_80 CA_Lyso_81 1 0.000000e+00 4.051983e-06 ; 0.355336 -4.051983e-06 1.000000e+00 9.999475e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 630 N_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.712468e-06 ; 0.359836 -4.712468e-06 7.598521e-01 2.041584e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 631 - N_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.209438e-06 ; 0.321279 -1.209438e-06 6.228875e-04 3.099609e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 618 634 + N_Lyso_80 CG_Lyso_81 1 0.000000e+00 7.939120e-07 ; 0.310204 -7.939120e-07 0.000000e+00 2.761688e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 632 + N_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.051167e-07 ; 0.286443 -3.051167e-07 0.000000e+00 2.592861e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 618 633 + N_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.016207e-06 ; 0.316652 -1.016207e-06 6.228875e-04 3.099609e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 618 634 N_Lyso_80 C_Lyso_81 1 0.000000e+00 1.973763e-06 ; 0.334663 -1.973763e-06 1.011913e-01 4.830897e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 635 N_Lyso_80 O_Lyso_81 1 0.000000e+00 1.841817e-07 ; 0.274644 -1.841817e-07 2.566237e-03 1.892147e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 618 636 + N_Lyso_80 N_Lyso_82 1 0.000000e+00 1.050047e-06 ; 0.317517 -1.050047e-06 0.000000e+00 5.319995e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 618 637 + N_Lyso_80 CA_Lyso_82 1 0.000000e+00 8.749950e-06 ; 0.378879 -8.749950e-06 0.000000e+00 3.975150e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 638 + N_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.965444e-06 ; 0.346211 -2.965444e-06 0.000000e+00 2.449815e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 618 639 N_Lyso_80 CA_Lyso_85 1 3.346196e-03 3.116677e-05 ; 0.458694 8.981546e-02 8.113622e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 660 N_Lyso_80 CB_Lyso_85 1 5.986930e-03 3.599429e-05 ; 0.426421 2.489515e-01 1.734245e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 661 N_Lyso_80 CG_Lyso_85 1 2.674456e-03 9.621203e-06 ; 0.391440 1.858581e-01 5.150397e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 662 @@ -39927,33 +44601,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_80 NH2_Lyso_80 1 0.000000e+00 2.333582e-06 ; 0.339366 -2.333582e-06 2.562343e-02 1.777010e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 626 CA_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.331343e-05 ; 0.432898 -4.331343e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 631 CA_Lyso_80 CG_Lyso_81 1 0.000000e+00 4.949951e-05 ; 0.437741 -4.949951e-05 2.114496e-02 6.504129e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 632 - CA_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.694419e-06 ; 0.359720 -4.694419e-06 1.035500e-03 3.456511e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 633 + CA_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.484681e-06 ; 0.358353 -4.484681e-06 1.035500e-03 3.456511e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 633 CA_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.349458e-05 ; 0.411384 -2.349458e-05 2.056955e-02 3.532083e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 634 CA_Lyso_80 C_Lyso_81 1 0.000000e+00 1.289283e-05 ; 0.391317 -1.289283e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 635 CA_Lyso_80 O_Lyso_81 1 0.000000e+00 1.053402e-05 ; 0.384783 -1.053402e-05 7.436707e-01 7.127936e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 636 CA_Lyso_80 N_Lyso_82 1 0.000000e+00 2.216009e-05 ; 0.409384 -2.216009e-05 7.431805e-01 4.625053e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 637 CA_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.074082e-04 ; 0.466931 -1.074082e-04 6.741119e-01 4.426139e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 638 - CA_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.227093e-05 ; 0.409554 -2.227093e-05 3.519950e-04 9.575570e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 639 + CA_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.715727e-05 ; 0.400747 -1.715727e-05 3.519950e-04 9.575570e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 639 + CA_Lyso_80 C_Lyso_82 1 0.000000e+00 5.377115e-06 ; 0.363814 -5.377115e-06 0.000000e+00 1.416927e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 640 + CA_Lyso_80 O_Lyso_82 1 0.000000e+00 2.269731e-06 ; 0.338583 -2.269731e-06 0.000000e+00 2.296768e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 641 + CA_Lyso_80 N_Lyso_83 1 0.000000e+00 7.678898e-06 ; 0.374779 -7.678898e-06 0.000000e+00 1.576172e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 642 + CA_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.847204e-05 ; 0.454876 -7.847204e-05 0.000000e+00 5.229480e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 643 + CA_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.725986e-05 ; 0.427501 -3.725986e-05 0.000000e+00 4.416178e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 644 + CA_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.710340e-05 ; 0.427351 -3.710340e-05 0.000000e+00 4.276340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 645 + CA_Lyso_80 CD_Lyso_83 1 0.000000e+00 3.608274e-05 ; 0.426359 -3.608274e-05 0.000000e+00 3.466682e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 646 + CA_Lyso_80 CE_Lyso_83 1 0.000000e+00 3.692941e-05 ; 0.427183 -3.692941e-05 0.000000e+00 4.126035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 647 + CA_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.429221e-05 ; 0.394692 -1.429221e-05 0.000000e+00 2.692145e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 648 + CA_Lyso_80 CG_Lyso_84 1 0.000000e+00 6.907012e-05 ; 0.450064 -6.907012e-05 0.000000e+00 2.046222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 654 + CA_Lyso_80 CD1_Lyso_84 1 0.000000e+00 2.386811e-05 ; 0.411925 -2.386811e-05 0.000000e+00 1.493532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 655 + CA_Lyso_80 CD2_Lyso_84 1 0.000000e+00 2.386811e-05 ; 0.411925 -2.386811e-05 0.000000e+00 1.493532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 656 CA_Lyso_80 CA_Lyso_85 1 2.604883e-02 7.972047e-04 ; 0.559281 2.127877e-01 8.647497e-02 4.607500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 660 CA_Lyso_80 CB_Lyso_85 1 2.020252e-02 3.208149e-04 ; 0.501351 3.180507e-01 6.554961e-01 6.663250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 661 CA_Lyso_80 CG_Lyso_85 1 1.242327e-02 1.449421e-04 ; 0.476241 2.662057e-01 2.417149e-01 5.017500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 662 CA_Lyso_80 CD_Lyso_85 1 8.397394e-03 6.219720e-05 ; 0.441507 2.834381e-01 3.367546e-01 3.861500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 663 CA_Lyso_80 CE_Lyso_85 1 5.119041e-03 2.972909e-05 ; 0.423967 2.203614e-01 1.000423e-01 7.569225e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 664 CA_Lyso_80 NZ_Lyso_85 1 2.398072e-03 7.918301e-06 ; 0.385888 1.815651e-01 4.742026e-02 7.008775e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 665 - CA_Lyso_80 CB_Lyso_108 1 0.000000e+00 4.488124e-05 ; 0.434182 -4.488124e-05 9.806750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 838 CB_Lyso_80 CZ_Lyso_80 1 0.000000e+00 3.769963e-06 ; 0.353206 -3.769963e-06 9.999558e-01 9.994804e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 624 CB_Lyso_80 NH1_Lyso_80 1 0.000000e+00 1.405954e-06 ; 0.325335 -1.405954e-06 5.700123e-01 6.617105e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 625 CB_Lyso_80 NH2_Lyso_80 1 0.000000e+00 1.405954e-06 ; 0.325335 -1.405954e-06 5.700123e-01 6.617105e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 626 CB_Lyso_80 CA_Lyso_81 1 0.000000e+00 3.848690e-05 ; 0.428656 -3.848690e-05 9.999897e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 630 CB_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.133349e-05 ; 0.408089 -2.133349e-05 8.030122e-01 5.351780e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 631 CB_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.911830e-05 ; 0.404378 -1.911830e-05 7.755590e-03 8.561507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 632 - CB_Lyso_80 OD1_Lyso_81 1 0.000000e+00 2.981839e-06 ; 0.346370 -2.981839e-06 4.998600e-04 5.269082e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 633 + CB_Lyso_80 OD1_Lyso_81 1 0.000000e+00 2.655672e-06 ; 0.343042 -2.655672e-06 4.998600e-04 5.269082e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 633 CB_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.862579e-06 ; 0.371285 -6.862579e-06 1.963980e-02 5.321831e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 620 634 CB_Lyso_80 C_Lyso_81 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.409742e-03 5.755484e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 635 - CB_Lyso_80 CB_Lyso_85 1 0.000000e+00 2.874431e-05 ; 0.418356 -2.874431e-05 5.127500e-06 7.935000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 661 - CB_Lyso_80 CG_Lyso_85 1 0.000000e+00 1.621734e-05 ; 0.398870 -1.621734e-05 1.036012e-03 1.230775e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 662 + CB_Lyso_80 O_Lyso_81 1 0.000000e+00 1.906172e-06 ; 0.333693 -1.906172e-06 0.000000e+00 2.340289e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 636 + CB_Lyso_80 N_Lyso_82 1 0.000000e+00 3.010477e-06 ; 0.346646 -3.010477e-06 0.000000e+00 8.740287e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 637 + CB_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.589459e-05 ; 0.414732 -2.589459e-05 0.000000e+00 1.296251e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 638 + CB_Lyso_80 CB_Lyso_82 1 0.000000e+00 8.827604e-06 ; 0.379158 -8.827604e-06 0.000000e+00 5.890926e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 639 + CB_Lyso_80 C_Lyso_82 1 0.000000e+00 3.162341e-06 ; 0.348071 -3.162341e-06 0.000000e+00 1.593914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 640 + CB_Lyso_80 O_Lyso_82 1 0.000000e+00 2.956042e-06 ; 0.346119 -2.956042e-06 0.000000e+00 2.381664e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 641 + CB_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.200997e-05 ; 0.389011 -1.200997e-05 0.000000e+00 6.708440e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 643 + CB_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.819365e-05 ; 0.402711 -1.819365e-05 0.000000e+00 4.630332e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 644 + CB_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.827841e-05 ; 0.402867 -1.827841e-05 0.000000e+00 4.799682e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 645 + CB_Lyso_80 CD_Lyso_83 1 0.000000e+00 1.778678e-05 ; 0.401953 -1.778678e-05 0.000000e+00 3.897017e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 646 + CB_Lyso_80 CE_Lyso_83 1 0.000000e+00 1.835991e-05 ; 0.403016 -1.835991e-05 0.000000e+00 4.968350e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 647 + CB_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.130357e-06 ; 0.372471 -7.130357e-06 0.000000e+00 3.291357e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 620 648 + CB_Lyso_80 CG_Lyso_84 1 0.000000e+00 3.488043e-05 ; 0.425156 -3.488043e-05 0.000000e+00 2.707275e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 654 + CB_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.208255e-05 ; 0.389206 -1.208255e-05 0.000000e+00 1.983487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 655 + CB_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.208255e-05 ; 0.389206 -1.208255e-05 0.000000e+00 1.983487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 656 CB_Lyso_80 CD_Lyso_85 1 4.195458e-03 5.523229e-05 ; 0.485925 7.967199e-02 6.674920e-03 4.302100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 663 - CB_Lyso_80 CB_Lyso_108 1 0.000000e+00 2.116387e-05 ; 0.407818 -2.116387e-05 1.273525e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 838 CB_Lyso_80 CD_Lyso_108 1 2.052505e-03 1.288446e-05 ; 0.429500 8.174142e-02 6.946087e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 840 CB_Lyso_80 OE1_Lyso_108 1 7.556807e-04 1.500673e-06 ; 0.354534 9.513291e-02 8.987782e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 620 841 CB_Lyso_80 OE2_Lyso_108 1 7.556807e-04 1.500673e-06 ; 0.354534 9.513291e-02 8.987782e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 620 842 @@ -39966,10 +44663,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.290256e-05 ; 0.391342 -1.290256e-05 1.787500e-02 4.122326e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 632 CG_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.614067e-06 ; 0.351965 -3.614067e-06 1.773845e-03 3.048112e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 633 CG_Lyso_80 ND2_Lyso_81 1 0.000000e+00 4.234575e-06 ; 0.356643 -4.234575e-06 1.895619e-02 3.222341e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 634 - CG_Lyso_80 C_Lyso_81 1 0.000000e+00 8.518190e-06 ; 0.378032 -8.518190e-06 1.853525e-04 2.834129e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 635 - CG_Lyso_80 CD_Lyso_85 1 0.000000e+00 1.677990e-05 ; 0.400005 -1.677990e-05 8.162675e-04 7.557900e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 663 - CG_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.976703e-05 ; 0.405504 -1.976703e-05 2.301875e-04 9.737125e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 664 - CG_Lyso_80 NZ_Lyso_85 1 0.000000e+00 6.747663e-06 ; 0.370763 -6.747663e-06 9.367800e-04 9.470550e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 665 + CG_Lyso_80 C_Lyso_81 1 0.000000e+00 6.532802e-06 ; 0.369764 -6.532802e-06 1.853525e-04 2.834129e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 635 + CG_Lyso_80 O_Lyso_81 1 0.000000e+00 3.505222e-06 ; 0.351069 -3.505222e-06 0.000000e+00 1.855349e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 636 + CG_Lyso_80 N_Lyso_82 1 0.000000e+00 3.337503e-06 ; 0.349638 -3.337503e-06 0.000000e+00 6.533745e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 621 637 + CG_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.861319e-05 ; 0.418197 -2.861319e-05 0.000000e+00 1.348194e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 638 + CG_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.288534e-05 ; 0.391298 -1.288534e-05 0.000000e+00 6.810820e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 639 + CG_Lyso_80 C_Lyso_82 1 0.000000e+00 3.339459e-06 ; 0.349655 -3.339459e-06 0.000000e+00 1.162936e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 640 + CG_Lyso_80 O_Lyso_82 1 0.000000e+00 4.211899e-06 ; 0.356484 -4.211899e-06 0.000000e+00 1.641997e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 641 + CG_Lyso_80 CA_Lyso_83 1 0.000000e+00 3.820881e-05 ; 0.428398 -3.820881e-05 0.000000e+00 5.367837e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 643 + CG_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.737423e-05 ; 0.401167 -1.737423e-05 0.000000e+00 3.271947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 644 + CG_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.800582e-05 ; 0.402363 -1.800582e-05 0.000000e+00 4.276060e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 645 + CG_Lyso_80 CD_Lyso_83 1 0.000000e+00 1.781261e-05 ; 0.402001 -1.781261e-05 0.000000e+00 3.939907e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 646 + CG_Lyso_80 CE_Lyso_83 1 0.000000e+00 1.859354e-05 ; 0.403441 -1.859354e-05 0.000000e+00 5.485410e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 647 + CG_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.335494e-06 ; 0.373353 -7.335494e-06 0.000000e+00 4.068562e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 648 + CG_Lyso_80 CG_Lyso_84 1 0.000000e+00 3.615367e-05 ; 0.426428 -3.615367e-05 0.000000e+00 3.517620e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 654 + CG_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.254574e-05 ; 0.390428 -1.254574e-05 0.000000e+00 2.580333e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 655 + CG_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.254574e-05 ; 0.390428 -1.254574e-05 0.000000e+00 2.580333e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 656 CG_Lyso_80 CB_Lyso_108 1 4.959408e-03 7.721857e-05 ; 0.499707 7.963022e-02 6.669557e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 838 CG_Lyso_80 CG_Lyso_108 1 9.370388e-03 1.019034e-04 ; 0.470694 2.154102e-01 9.095086e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 839 CG_Lyso_80 CD_Lyso_108 1 3.523414e-03 1.320744e-05 ; 0.394133 2.349897e-01 1.325660e-01 6.625000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 840 @@ -39981,12 +44690,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_80 CA_Lyso_81 1 0.000000e+00 2.566319e-05 ; 0.414422 -2.566319e-05 2.127587e-01 3.000173e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 630 CD_Lyso_80 CB_Lyso_81 1 0.000000e+00 8.985229e-06 ; 0.379718 -8.985229e-06 2.044411e-02 2.968421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 631 CD_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.353191e-06 ; 0.339603 -2.353191e-06 2.641260e-03 1.382851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 632 - CD_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.796422e-06 ; 0.353412 -3.796422e-06 5.000050e-04 1.479893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 633 + CD_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.470345e-06 ; 0.350777 -3.470345e-06 5.000050e-04 1.479893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 633 CD_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.331016e-07 ; 0.304408 -6.331016e-07 1.519409e-02 1.576666e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 634 - CD_Lyso_80 C_Lyso_81 1 0.000000e+00 5.496868e-06 ; 0.364482 -5.496868e-06 3.263525e-04 4.883077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 635 - CD_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.817641e-05 ; 0.402679 -1.817641e-05 4.999025e-04 1.594760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 664 - CD_Lyso_80 NZ_Lyso_85 1 0.000000e+00 6.902784e-06 ; 0.371466 -6.902784e-06 7.980300e-04 1.371030e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 665 - CD_Lyso_80 CB_Lyso_108 1 0.000000e+00 1.824596e-05 ; 0.402807 -1.824596e-05 4.385500e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 838 + CD_Lyso_80 C_Lyso_81 1 0.000000e+00 4.059168e-06 ; 0.355388 -4.059168e-06 3.263525e-04 4.883077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 635 + CD_Lyso_80 O_Lyso_81 1 0.000000e+00 1.887179e-06 ; 0.333414 -1.887179e-06 0.000000e+00 6.185561e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 636 + CD_Lyso_80 N_Lyso_82 1 0.000000e+00 1.645364e-06 ; 0.329626 -1.645364e-06 0.000000e+00 1.118382e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 622 637 + CD_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.185964e-05 ; 0.408919 -2.185964e-05 0.000000e+00 5.225584e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 638 + CD_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.071047e-05 ; 0.385316 -1.071047e-05 0.000000e+00 4.449756e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 639 + CD_Lyso_80 C_Lyso_82 1 0.000000e+00 2.112600e-06 ; 0.336564 -2.112600e-06 0.000000e+00 5.818592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 640 + CD_Lyso_80 O_Lyso_82 1 0.000000e+00 2.132264e-06 ; 0.336824 -2.132264e-06 0.000000e+00 1.175111e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 641 + CD_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.281020e-05 ; 0.391108 -1.281020e-05 0.000000e+00 5.702895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 643 + CD_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.747542e-05 ; 0.401361 -1.747542e-05 0.000000e+00 3.415305e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 644 + CD_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.837974e-05 ; 0.403052 -1.837974e-05 0.000000e+00 5.010258e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 645 + CD_Lyso_80 CD_Lyso_83 1 0.000000e+00 8.094255e-06 ; 0.376428 -8.094255e-06 0.000000e+00 5.767445e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 646 + CD_Lyso_80 CE_Lyso_83 1 0.000000e+00 9.997897e-06 ; 0.383112 -9.997897e-06 0.000000e+00 7.717427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 647 + CD_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.006352e-06 ; 0.371927 -7.006352e-06 0.000000e+00 5.959377e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 648 + CD_Lyso_80 CG_Lyso_84 1 0.000000e+00 1.503487e-05 ; 0.396362 -1.503487e-05 0.000000e+00 5.654150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 654 + CD_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.347587e-05 ; 0.392762 -1.347587e-05 0.000000e+00 4.376152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 655 + CD_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.347587e-05 ; 0.392762 -1.347587e-05 0.000000e+00 4.376152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 656 + CD_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.567834e-05 ; 0.397748 -1.567834e-05 4.999025e-04 1.594760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 664 CD_Lyso_80 CG_Lyso_108 1 8.665267e-03 1.088555e-04 ; 0.482145 1.724461e-01 3.978842e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 839 CD_Lyso_80 CD_Lyso_108 1 4.317813e-03 1.960273e-05 ; 0.406920 2.377667e-01 1.398426e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 840 CD_Lyso_80 OE1_Lyso_108 1 1.215100e-03 1.660132e-06 ; 0.333111 2.223419e-01 1.039285e-01 2.482750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 622 841 @@ -39996,9 +44718,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_80 N_Lyso_81 1 0.000000e+00 4.643044e-07 ; 0.296643 -4.643044e-07 1.068112e-02 1.783746e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 623 629 NE_Lyso_80 CA_Lyso_81 1 0.000000e+00 1.512080e-06 ; 0.327314 -1.512080e-06 1.891327e-02 1.686564e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 630 NE_Lyso_80 CB_Lyso_81 1 0.000000e+00 5.161755e-05 ; 0.439272 -5.161755e-05 8.103900e-03 3.430032e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 631 - NE_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.785576e-06 ; 0.331880 -1.785576e-06 9.955750e-04 3.317032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 632 - NE_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.625858e-07 ; 0.305565 -6.625858e-07 4.393350e-04 5.298125e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 633 + NE_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.700356e-06 ; 0.330531 -1.700356e-06 9.955750e-04 3.317032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 632 + NE_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.754560e-07 ; 0.301996 -5.754560e-07 4.393350e-04 5.298125e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 633 NE_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.112517e-05 ; 0.386538 -1.112517e-05 7.716177e-03 5.191917e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 623 634 + NE_Lyso_80 C_Lyso_81 1 0.000000e+00 1.770462e-06 ; 0.331645 -1.770462e-06 0.000000e+00 4.496050e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 635 + NE_Lyso_80 O_Lyso_81 1 0.000000e+00 3.535776e-07 ; 0.289984 -3.535776e-07 0.000000e+00 1.426614e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 636 + NE_Lyso_80 CA_Lyso_82 1 0.000000e+00 3.935402e-06 ; 0.354472 -3.935402e-06 0.000000e+00 1.472813e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 638 + NE_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.499853e-06 ; 0.341318 -2.499853e-06 0.000000e+00 1.955239e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 639 + NE_Lyso_80 O_Lyso_82 1 0.000000e+00 5.568695e-07 ; 0.301171 -5.568695e-07 0.000000e+00 4.112302e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 641 + NE_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.712807e-06 ; 0.374916 -7.712807e-06 0.000000e+00 1.623015e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 643 + NE_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.771655e-06 ; 0.353219 -3.771655e-06 0.000000e+00 1.708052e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 645 + NE_Lyso_80 CD_Lyso_83 1 0.000000e+00 3.879389e-06 ; 0.354049 -3.879389e-06 0.000000e+00 2.069060e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 646 + NE_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.090107e-06 ; 0.355613 -4.090107e-06 0.000000e+00 3.010537e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 647 + NE_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.625036e-06 ; 0.329285 -1.625036e-06 0.000000e+00 2.400325e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 623 648 + NE_Lyso_80 CG_Lyso_84 1 0.000000e+00 7.755677e-06 ; 0.375090 -7.755677e-06 0.000000e+00 1.684237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 654 + NE_Lyso_80 CD1_Lyso_84 1 0.000000e+00 2.757777e-06 ; 0.344123 -2.757777e-06 0.000000e+00 1.492840e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 655 + NE_Lyso_80 CD2_Lyso_84 1 0.000000e+00 2.757777e-06 ; 0.344123 -2.757777e-06 0.000000e+00 1.492840e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 656 NE_Lyso_80 CB_Lyso_108 1 2.631883e-03 1.739379e-05 ; 0.433200 9.955862e-02 9.786742e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 838 NE_Lyso_80 CG_Lyso_108 1 3.987041e-03 1.742371e-05 ; 0.404342 2.280871e-01 1.160772e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 839 NE_Lyso_80 CD_Lyso_108 1 9.105828e-04 8.402087e-07 ; 0.312017 2.467128e-01 1.661122e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 840 @@ -40010,10 +44745,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_80 CA_Lyso_81 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.055083e-02 9.132785e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 630 CZ_Lyso_80 CB_Lyso_81 1 0.000000e+00 1.219769e-05 ; 0.389514 -1.219769e-05 9.659750e-03 3.452882e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 631 CZ_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.700392e-06 ; 0.343520 -2.700392e-06 2.310057e-03 2.985095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 632 - CZ_Lyso_80 OD1_Lyso_81 1 0.000000e+00 1.103883e-06 ; 0.318843 -1.103883e-06 5.000425e-04 4.472702e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 633 + CZ_Lyso_80 OD1_Lyso_81 1 0.000000e+00 9.701155e-07 ; 0.315429 -9.701155e-07 5.000425e-04 4.472702e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 633 CZ_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.665914e-06 ; 0.343153 -2.665914e-06 4.053047e-03 4.816972e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 634 - CZ_Lyso_80 NZ_Lyso_85 1 0.000000e+00 5.424883e-06 ; 0.364082 -5.424883e-06 1.180000e-06 1.462292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 665 - CZ_Lyso_80 CA_Lyso_108 1 0.000000e+00 1.741068e-05 ; 0.401237 -1.741068e-05 1.620775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 837 + CZ_Lyso_80 C_Lyso_81 1 0.000000e+00 2.955789e-06 ; 0.346117 -2.955789e-06 0.000000e+00 3.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 635 + CZ_Lyso_80 O_Lyso_81 1 0.000000e+00 5.148197e-07 ; 0.299207 -5.148197e-07 0.000000e+00 9.684345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 636 + CZ_Lyso_80 CA_Lyso_82 1 0.000000e+00 7.438742e-06 ; 0.373788 -7.438742e-06 0.000000e+00 1.629259e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 638 + CZ_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.405121e-06 ; 0.357819 -4.405121e-06 0.000000e+00 2.261979e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 639 + CZ_Lyso_80 O_Lyso_82 1 0.000000e+00 9.383975e-07 ; 0.314557 -9.383975e-07 0.000000e+00 3.480062e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 641 + CZ_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.426038e-05 ; 0.394619 -1.426038e-05 0.000000e+00 2.640715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 643 + CZ_Lyso_80 CB_Lyso_83 1 0.000000e+00 6.717849e-06 ; 0.370626 -6.717849e-06 0.000000e+00 2.142095e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 644 + CZ_Lyso_80 CG_Lyso_83 1 0.000000e+00 7.062776e-06 ; 0.372176 -7.062776e-06 0.000000e+00 3.058940e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 645 + CZ_Lyso_80 CD_Lyso_83 1 0.000000e+00 7.358225e-06 ; 0.373449 -7.358225e-06 0.000000e+00 4.150565e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 646 + CZ_Lyso_80 CE_Lyso_83 1 0.000000e+00 2.697543e-06 ; 0.343490 -2.697543e-06 0.000000e+00 5.744455e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 647 + CZ_Lyso_80 NZ_Lyso_83 1 0.000000e+00 3.036335e-06 ; 0.346893 -3.036335e-06 0.000000e+00 4.353530e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 648 + CZ_Lyso_80 CG_Lyso_84 1 0.000000e+00 1.498042e-05 ; 0.396242 -1.498042e-05 0.000000e+00 3.788545e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 654 + CZ_Lyso_80 CD1_Lyso_84 1 0.000000e+00 5.276358e-06 ; 0.363241 -5.276358e-06 0.000000e+00 3.086302e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 655 + CZ_Lyso_80 CD2_Lyso_84 1 0.000000e+00 5.276358e-06 ; 0.363241 -5.276358e-06 0.000000e+00 3.086302e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 656 + CZ_Lyso_80 CE_Lyso_85 1 0.000000e+00 6.340893e-06 ; 0.368847 -6.340893e-06 0.000000e+00 1.451240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 664 + CZ_Lyso_80 NZ_Lyso_85 1 0.000000e+00 2.603216e-06 ; 0.342473 -2.603216e-06 1.180000e-06 1.462292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 665 CZ_Lyso_80 CB_Lyso_108 1 3.372708e-03 2.261188e-05 ; 0.434237 1.257653e-01 1.620490e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 838 CZ_Lyso_80 CG_Lyso_108 1 3.353468e-03 1.358764e-05 ; 0.399278 2.069113e-01 7.722920e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 839 CZ_Lyso_80 CD_Lyso_108 1 2.199265e-03 4.701017e-06 ; 0.358910 2.572191e-01 2.033305e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 840 @@ -40024,13 +44773,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_80 N_Lyso_81 1 3.391055e-04 3.679306e-07 ; 0.320557 7.813465e-02 6.480352e-03 4.616425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 625 629 NH1_Lyso_80 CA_Lyso_81 1 0.000000e+00 9.429000e-07 ; 0.314682 -9.429000e-07 1.453605e-02 9.200040e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 630 NH1_Lyso_80 CB_Lyso_81 1 2.954491e-04 2.923531e-07 ; 0.315673 7.464450e-02 7.994915e-03 1.901130e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 631 - NH1_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.168620e-07 ; 0.303750 -6.168620e-07 5.001275e-04 3.233770e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 633 + NH1_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.362718e-07 ; 0.300226 -5.362718e-07 0.000000e+00 3.105565e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 633 NH1_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.595686e-07 ; 0.305449 -6.595686e-07 7.440917e-03 3.868597e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 634 - NH1_Lyso_80 C_Lyso_81 1 0.000000e+00 1.611098e-06 ; 0.329049 -1.611098e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 625 635 - NH1_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.271608e-06 ; 0.356902 -4.271608e-06 4.992600e-04 6.219275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 662 - NH1_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.286715e-06 ; 0.357007 -4.286715e-06 4.860150e-04 1.324072e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 663 - NH1_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.295945e-06 ; 0.357071 -4.295945e-06 6.803550e-04 2.050450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 664 - NH1_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.664356e-06 ; 0.329942 -1.664356e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 665 + NH1_Lyso_80 C_Lyso_81 1 0.000000e+00 1.574120e-06 ; 0.328413 -1.574120e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 625 635 + NH1_Lyso_80 O_Lyso_81 1 0.000000e+00 4.237058e-07 ; 0.294389 -4.237058e-07 0.000000e+00 5.658407e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 636 + NH1_Lyso_80 CA_Lyso_82 1 0.000000e+00 5.276985e-06 ; 0.363244 -5.276985e-06 0.000000e+00 1.440157e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 638 + NH1_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.022344e-06 ; 0.355118 -4.022344e-06 0.000000e+00 1.422357e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 639 + NH1_Lyso_80 O_Lyso_82 1 0.000000e+00 4.853818e-07 ; 0.297742 -4.853818e-07 0.000000e+00 1.551877e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 641 + NH1_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.921942e-06 ; 0.375753 -7.921942e-06 0.000000e+00 1.944325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 643 + NH1_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.703808e-06 ; 0.352685 -3.703808e-06 0.000000e+00 1.513770e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 644 + NH1_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.985392e-06 ; 0.354845 -3.985392e-06 0.000000e+00 2.498655e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 645 + NH1_Lyso_80 CD_Lyso_83 1 0.000000e+00 4.198830e-06 ; 0.356392 -4.198830e-06 0.000000e+00 3.653250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 646 + NH1_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.072282e-06 ; 0.355484 -4.072282e-06 0.000000e+00 8.327245e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 647 + NH1_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.751533e-06 ; 0.331348 -1.751533e-06 0.000000e+00 4.156267e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 648 + NH1_Lyso_80 CG_Lyso_84 1 0.000000e+00 8.635021e-06 ; 0.378462 -8.635021e-06 0.000000e+00 3.599515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 654 + NH1_Lyso_80 CD1_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 655 + NH1_Lyso_80 CD2_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 656 + NH1_Lyso_80 CE_Lyso_85 1 0.000000e+00 3.832592e-06 ; 0.353691 -3.832592e-06 4.997325e-04 1.903715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 664 + NH1_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.559516e-06 ; 0.328158 -1.559516e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 665 NH1_Lyso_80 CA_Lyso_108 1 2.855014e-03 2.409011e-05 ; 0.451203 8.458973e-02 7.337422e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 837 NH1_Lyso_80 CB_Lyso_108 1 1.261531e-03 2.250447e-06 ; 0.348253 1.767939e-01 4.326049e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 838 NH1_Lyso_80 CG_Lyso_108 1 1.642245e-03 2.688979e-06 ; 0.343314 2.507428e-01 1.795064e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 839 @@ -40042,13 +44802,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_80 N_Lyso_81 1 3.391055e-04 3.679306e-07 ; 0.320557 7.813465e-02 6.480352e-03 4.616425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 626 629 NH2_Lyso_80 CA_Lyso_81 1 0.000000e+00 9.429000e-07 ; 0.314682 -9.429000e-07 1.453605e-02 9.200040e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 630 NH2_Lyso_80 CB_Lyso_81 1 2.954491e-04 2.923531e-07 ; 0.315673 7.464450e-02 7.994915e-03 1.901130e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 631 - NH2_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.168620e-07 ; 0.303750 -6.168620e-07 5.001275e-04 3.233770e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 633 + NH2_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.362718e-07 ; 0.300226 -5.362718e-07 0.000000e+00 3.105565e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 633 NH2_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.595686e-07 ; 0.305449 -6.595686e-07 7.440917e-03 3.868597e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 634 - NH2_Lyso_80 C_Lyso_81 1 0.000000e+00 1.611098e-06 ; 0.329049 -1.611098e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 626 635 - NH2_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.271608e-06 ; 0.356902 -4.271608e-06 4.992600e-04 6.219275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 662 - NH2_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.286715e-06 ; 0.357007 -4.286715e-06 4.860150e-04 1.324072e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 663 - NH2_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.295945e-06 ; 0.357071 -4.295945e-06 6.803550e-04 2.050450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 664 - NH2_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.664356e-06 ; 0.329942 -1.664356e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 665 + NH2_Lyso_80 C_Lyso_81 1 0.000000e+00 1.574120e-06 ; 0.328413 -1.574120e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 626 635 + NH2_Lyso_80 O_Lyso_81 1 0.000000e+00 4.237058e-07 ; 0.294389 -4.237058e-07 0.000000e+00 5.658407e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 636 + NH2_Lyso_80 CA_Lyso_82 1 0.000000e+00 5.276985e-06 ; 0.363244 -5.276985e-06 0.000000e+00 1.440157e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 638 + NH2_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.022344e-06 ; 0.355118 -4.022344e-06 0.000000e+00 1.422357e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 639 + NH2_Lyso_80 O_Lyso_82 1 0.000000e+00 4.853818e-07 ; 0.297742 -4.853818e-07 0.000000e+00 1.551877e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 641 + NH2_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.921942e-06 ; 0.375753 -7.921942e-06 0.000000e+00 1.944325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 643 + NH2_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.703808e-06 ; 0.352685 -3.703808e-06 0.000000e+00 1.513770e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 644 + NH2_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.985392e-06 ; 0.354845 -3.985392e-06 0.000000e+00 2.498655e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 645 + NH2_Lyso_80 CD_Lyso_83 1 0.000000e+00 4.198830e-06 ; 0.356392 -4.198830e-06 0.000000e+00 3.653250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 646 + NH2_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.072282e-06 ; 0.355484 -4.072282e-06 0.000000e+00 8.327245e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 647 + NH2_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.751533e-06 ; 0.331348 -1.751533e-06 0.000000e+00 4.156267e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 648 + NH2_Lyso_80 CG_Lyso_84 1 0.000000e+00 8.635021e-06 ; 0.378462 -8.635021e-06 0.000000e+00 3.599515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 654 + NH2_Lyso_80 CD1_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 655 + NH2_Lyso_80 CD2_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 656 + NH2_Lyso_80 CE_Lyso_85 1 0.000000e+00 3.832592e-06 ; 0.353691 -3.832592e-06 4.997325e-04 1.903715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 664 + NH2_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.559516e-06 ; 0.328158 -1.559516e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 665 NH2_Lyso_80 CA_Lyso_108 1 2.855014e-03 2.409011e-05 ; 0.451203 8.458973e-02 7.337422e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 837 NH2_Lyso_80 CB_Lyso_108 1 1.261531e-03 2.250447e-06 ; 0.348253 1.767939e-01 4.326049e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 838 NH2_Lyso_80 CG_Lyso_108 1 1.642245e-03 2.688979e-06 ; 0.343314 2.507428e-01 1.795064e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 839 @@ -40062,15 +44833,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_80 N_Lyso_82 1 0.000000e+00 4.402455e-06 ; 0.357801 -4.402455e-06 1.000000e+00 9.476410e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 627 637 C_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.485844e-05 ; 0.395972 -1.485844e-05 9.899356e-01 7.672230e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 627 638 C_Lyso_80 CB_Lyso_82 1 0.000000e+00 6.413477e-05 ; 0.447292 -6.413477e-05 8.701670e-03 1.725336e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 627 639 + C_Lyso_80 C_Lyso_82 1 0.000000e+00 1.258562e-06 ; 0.322346 -1.258562e-06 0.000000e+00 2.141049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 627 640 + C_Lyso_80 O_Lyso_82 1 0.000000e+00 4.698177e-07 ; 0.296935 -4.698177e-07 0.000000e+00 2.083568e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 627 641 + C_Lyso_80 N_Lyso_83 1 0.000000e+00 1.620627e-06 ; 0.329210 -1.620627e-06 0.000000e+00 2.347147e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 627 642 + C_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.461862e-05 ; 0.395435 -1.461862e-05 0.000000e+00 3.160162e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 627 643 + C_Lyso_80 CB_Lyso_83 1 0.000000e+00 6.928678e-06 ; 0.371582 -6.928678e-06 0.000000e+00 2.663272e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 644 + C_Lyso_80 CG_Lyso_83 1 0.000000e+00 7.055313e-06 ; 0.372143 -7.055313e-06 0.000000e+00 3.035450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 645 + C_Lyso_80 CE_Lyso_83 1 0.000000e+00 6.417490e-06 ; 0.369216 -6.417490e-06 0.000000e+00 1.570725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 647 + C_Lyso_80 NZ_Lyso_83 1 0.000000e+00 2.691308e-06 ; 0.343424 -2.691308e-06 0.000000e+00 1.825585e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 627 648 C_Lyso_80 CB_Lyso_85 1 8.261848e-03 6.619574e-05 ; 0.447327 2.577890e-01 2.055724e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 661 C_Lyso_80 CG_Lyso_85 1 3.064612e-03 1.461684e-05 ; 0.410279 1.606340e-01 3.169886e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 662 C_Lyso_80 CD_Lyso_85 1 2.030513e-03 5.304154e-06 ; 0.371109 1.943280e-01 6.062102e-02 7.934250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 663 C_Lyso_80 CE_Lyso_85 1 1.276107e-03 2.598255e-06 ; 0.356013 1.566868e-01 2.938035e-02 1.819250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 664 C_Lyso_80 NZ_Lyso_85 1 6.521855e-04 8.804074e-07 ; 0.332444 1.207810e-01 1.472288e-02 3.319825e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 627 665 - C_Lyso_80 CG_Lyso_108 1 0.000000e+00 1.126478e-05 ; 0.386940 -1.126478e-05 8.845000e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 839 - C_Lyso_80 CD_Lyso_108 1 0.000000e+00 3.213458e-06 ; 0.348536 -3.213458e-06 3.064000e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 627 840 - C_Lyso_80 OE1_Lyso_108 1 0.000000e+00 6.831218e-07 ; 0.306343 -6.831218e-07 1.260060e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 627 841 - C_Lyso_80 OE2_Lyso_108 1 0.000000e+00 6.831218e-07 ; 0.306343 -6.831218e-07 1.260060e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 627 842 O_Lyso_80 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 628 O_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.665833e-05 ; 0.415738 -2.665833e-05 1.000000e+00 9.999535e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 631 O_Lyso_80 CG_Lyso_81 1 0.000000e+00 3.320719e-06 ; 0.349491 -3.320719e-06 2.014089e-02 3.844853e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 628 632 @@ -40081,8 +44856,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_80 N_Lyso_82 1 0.000000e+00 1.113449e-06 ; 0.319072 -1.113449e-06 9.776344e-01 6.365764e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 628 637 O_Lyso_80 CA_Lyso_82 1 0.000000e+00 4.729067e-06 ; 0.359941 -4.729067e-06 8.492659e-01 4.913456e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 628 638 O_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.071486e-05 ; 0.385329 -1.071486e-05 1.439515e-01 1.850252e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 628 639 - O_Lyso_80 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 641 - O_Lyso_80 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 650 + O_Lyso_80 C_Lyso_82 1 0.000000e+00 3.876052e-07 ; 0.292213 -3.876052e-07 0.000000e+00 1.498260e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 628 640 + O_Lyso_80 O_Lyso_82 1 0.000000e+00 7.124636e-06 ; 0.372446 -7.124636e-06 0.000000e+00 6.475925e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 628 641 + O_Lyso_80 N_Lyso_83 1 0.000000e+00 5.559716e-07 ; 0.301130 -5.559716e-07 0.000000e+00 4.062275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 628 642 + O_Lyso_80 CA_Lyso_83 1 0.000000e+00 4.959879e-06 ; 0.361373 -4.959879e-06 0.000000e+00 5.131805e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 628 643 + O_Lyso_80 CB_Lyso_83 1 0.000000e+00 2.368102e-06 ; 0.339782 -2.368102e-06 0.000000e+00 4.523297e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 644 + O_Lyso_80 CG_Lyso_83 1 0.000000e+00 2.421830e-06 ; 0.340418 -2.421830e-06 0.000000e+00 5.385080e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 645 + O_Lyso_80 CD_Lyso_83 1 0.000000e+00 2.282037e-06 ; 0.338735 -2.282037e-06 0.000000e+00 3.420847e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 646 + O_Lyso_80 CE_Lyso_83 1 0.000000e+00 2.311836e-06 ; 0.339102 -2.311836e-06 0.000000e+00 3.768245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 647 + O_Lyso_80 NZ_Lyso_83 1 0.000000e+00 9.432893e-07 ; 0.314693 -9.432893e-07 0.000000e+00 3.629970e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 628 648 + O_Lyso_80 O_Lyso_83 1 0.000000e+00 3.478903e-06 ; 0.350849 -3.478903e-06 0.000000e+00 4.094570e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 628 650 O_Lyso_80 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 658 O_Lyso_80 CB_Lyso_85 1 1.673769e-03 7.688435e-06 ; 0.407715 9.109474e-02 8.315832e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 661 O_Lyso_80 CG_Lyso_85 1 1.210974e-03 4.838530e-06 ; 0.398348 7.576979e-02 6.192065e-03 2.995750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 662 @@ -40192,18 +44975,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_81 OD1_Lyso_81 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.575272e-01 7.213284e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 629 633 N_Lyso_81 ND2_Lyso_81 1 0.000000e+00 1.033622e-05 ; 0.384176 -1.033622e-05 7.282450e-01 8.794869e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 629 634 N_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.184475e-05 ; 0.388562 -1.184475e-05 1.000000e+00 9.999591e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 638 - N_Lyso_81 CA_Lyso_84 1 0.000000e+00 1.084175e-05 ; 0.385708 -1.084175e-05 8.575750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 652 + N_Lyso_81 CB_Lyso_82 1 0.000000e+00 2.180444e-06 ; 0.337452 -2.180444e-06 0.000000e+00 1.728609e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 639 + N_Lyso_81 C_Lyso_82 1 0.000000e+00 7.751615e-07 ; 0.309587 -7.751615e-07 0.000000e+00 2.868157e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 629 640 + N_Lyso_81 O_Lyso_82 1 0.000000e+00 2.237462e-07 ; 0.279134 -2.237462e-07 0.000000e+00 1.591016e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 629 641 + N_Lyso_81 N_Lyso_83 1 0.000000e+00 9.379164e-07 ; 0.314543 -9.379164e-07 0.000000e+00 2.300985e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 629 642 N_Lyso_81 CB_Lyso_84 1 3.672744e-03 2.839608e-05 ; 0.444677 1.187580e-01 1.416077e-02 5.366500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 653 - N_Lyso_81 CG_Lyso_84 1 0.000000e+00 8.085444e-06 ; 0.376393 -8.085444e-06 9.271725e-04 5.518675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 654 - N_Lyso_81 CD1_Lyso_84 1 0.000000e+00 3.727353e-06 ; 0.352872 -3.727353e-06 1.376800e-04 3.158875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 655 - N_Lyso_81 CD2_Lyso_84 1 0.000000e+00 3.727353e-06 ; 0.352872 -3.727353e-06 1.376800e-04 3.158875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 656 - N_Lyso_81 N_Lyso_85 1 0.000000e+00 1.160249e-06 ; 0.320169 -1.160249e-06 1.712425e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 629 659 N_Lyso_81 CA_Lyso_85 1 8.078009e-03 8.562682e-05 ; 0.468688 1.905192e-01 5.633695e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 660 N_Lyso_81 CB_Lyso_85 1 6.850939e-03 4.026967e-05 ; 0.424820 2.913816e-01 3.923716e-01 4.772500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 661 N_Lyso_81 CG_Lyso_85 1 2.031709e-03 7.477639e-06 ; 0.392932 1.380062e-01 2.050897e-02 2.285000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 662 N_Lyso_81 CD_Lyso_85 1 2.102149e-03 7.553999e-06 ; 0.391368 1.462480e-01 2.403366e-02 5.038250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 663 N_Lyso_81 CE_Lyso_85 1 1.174153e-03 3.065163e-06 ; 0.371069 1.124439e-01 1.254065e-02 2.100975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 664 - N_Lyso_81 CB_Lyso_108 1 0.000000e+00 4.657711e-06 ; 0.359485 -4.657711e-06 2.511275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 838 N_Lyso_81 CG_Lyso_108 1 2.499664e-03 1.727981e-05 ; 0.436458 9.039919e-02 8.205272e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 839 CA_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.325081e-05 ; 0.423464 -3.325081e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 639 CA_Lyso_81 C_Lyso_82 1 0.000000e+00 1.143520e-05 ; 0.387424 -1.143520e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 640 @@ -40213,7 +44994,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CB_Lyso_83 1 0.000000e+00 5.642261e-05 ; 0.442542 -5.642261e-05 4.026828e-01 1.126129e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 644 CA_Lyso_81 CG_Lyso_83 1 0.000000e+00 2.350593e-05 ; 0.411400 -2.350593e-05 2.211880e-03 1.165718e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 645 CA_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.595987e-05 ; 0.398339 -1.595987e-05 2.626400e-03 3.541932e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 646 + CA_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.936597e-05 ; 0.404812 -1.936597e-05 0.000000e+00 3.535595e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 647 + CA_Lyso_81 NZ_Lyso_83 1 0.000000e+00 9.975645e-06 ; 0.383041 -9.975645e-06 0.000000e+00 2.275341e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 630 648 CA_Lyso_81 C_Lyso_83 1 9.481297e-03 1.373244e-04 ; 0.493719 1.636545e-01 5.259915e-01 2.255914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 649 + CA_Lyso_81 O_Lyso_83 1 0.000000e+00 2.572643e-06 ; 0.342136 -2.572643e-06 0.000000e+00 2.867217e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 630 650 CA_Lyso_81 N_Lyso_84 1 6.667993e-03 3.710254e-05 ; 0.420954 2.995896e-01 1.000000e+00 3.135727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 630 651 CA_Lyso_81 CA_Lyso_84 1 1.118101e-02 1.345889e-04 ; 0.478727 2.322165e-01 9.999925e-01 1.146490e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 652 CA_Lyso_81 CB_Lyso_84 1 7.585005e-03 6.080978e-05 ; 0.447373 2.365257e-01 9.999906e-01 1.055254e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 653 @@ -40221,6 +45005,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CD1_Lyso_84 1 1.260366e-02 1.814044e-04 ; 0.493202 2.189200e-01 5.694251e-01 8.431950e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 655 CA_Lyso_81 CD2_Lyso_84 1 1.260366e-02 1.814044e-04 ; 0.493202 2.189200e-01 5.694251e-01 8.431950e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 656 CA_Lyso_81 C_Lyso_84 1 1.607915e-02 2.340657e-04 ; 0.494135 2.761394e-01 2.926299e-01 6.753700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 657 + CA_Lyso_81 O_Lyso_84 1 0.000000e+00 4.364419e-06 ; 0.357542 -4.364419e-06 0.000000e+00 2.008727e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 630 658 CA_Lyso_81 N_Lyso_85 1 1.070461e-02 8.502732e-05 ; 0.446681 3.369172e-01 9.424047e-01 4.552250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 630 659 CA_Lyso_81 CA_Lyso_85 1 2.769696e-02 5.653426e-04 ; 0.522773 3.392287e-01 9.852680e-01 3.959650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 660 CA_Lyso_81 CB_Lyso_85 1 1.547613e-02 1.764348e-04 ; 0.474410 3.393755e-01 9.880545e-01 3.525250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 661 @@ -40228,25 +45013,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CD_Lyso_85 1 7.651616e-03 8.003444e-05 ; 0.467650 1.828813e-01 5.705591e-02 1.690310e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 663 CA_Lyso_81 CE_Lyso_85 1 3.274193e-03 2.259689e-05 ; 0.436339 1.186042e-01 3.036723e-02 3.099085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 664 CA_Lyso_81 NZ_Lyso_85 1 0.000000e+00 1.196826e-04 ; 0.471161 -1.196826e-04 6.292502e-03 2.837105e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 630 665 - CA_Lyso_81 CD_Lyso_86 1 0.000000e+00 3.257217e-05 ; 0.422737 -3.257217e-05 4.919725e-04 4.997400e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 630 672 CA_Lyso_81 CA_Lyso_108 1 1.525529e-02 5.133384e-04 ; 0.568195 1.133385e-01 1.275840e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 837 CA_Lyso_81 CB_Lyso_108 1 1.780707e-02 3.029281e-04 ; 0.507136 2.616890e-01 2.215937e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 838 CA_Lyso_81 CG_Lyso_108 1 1.688346e-02 2.455668e-04 ; 0.494066 2.901972e-01 3.835297e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 839 CA_Lyso_81 CD_Lyso_108 1 1.097308e-02 1.063458e-04 ; 0.461741 2.830589e-01 3.343062e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 840 CA_Lyso_81 OE1_Lyso_108 1 3.874851e-03 1.436030e-05 ; 0.393385 2.613886e-01 2.203165e-01 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 630 841 CA_Lyso_81 OE2_Lyso_108 1 3.874851e-03 1.436030e-05 ; 0.393385 2.613886e-01 2.203165e-01 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 630 842 - CA_Lyso_81 CA_Lyso_109 1 0.000000e+00 1.000422e-04 ; 0.464175 -1.000422e-04 4.612000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 846 - CA_Lyso_81 CG2_Lyso_109 1 0.000000e+00 3.204604e-05 ; 0.422164 -3.204604e-05 1.459375e-04 2.389250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 849 - CA_Lyso_81 CA_Lyso_112 1 0.000000e+00 1.078562e-04 ; 0.467093 -1.078562e-04 2.114500e-05 1.613000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 864 CB_Lyso_81 CA_Lyso_82 1 0.000000e+00 5.261082e-05 ; 0.439970 -5.261082e-05 9.999948e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 638 CB_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.109467e-04 ; 0.468194 -1.109467e-04 4.386847e-02 3.324252e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 639 CB_Lyso_81 C_Lyso_82 1 0.000000e+00 1.139741e-05 ; 0.387318 -1.139741e-05 8.399098e-01 5.523521e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 640 + CB_Lyso_81 O_Lyso_82 1 0.000000e+00 1.991562e-06 ; 0.334914 -1.991562e-06 0.000000e+00 2.497807e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 641 CB_Lyso_81 N_Lyso_83 1 2.348740e-03 1.228390e-05 ; 0.416630 1.122726e-01 9.729239e-01 1.121553e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 642 CB_Lyso_81 CA_Lyso_83 1 5.879421e-03 8.195268e-05 ; 0.490574 1.054499e-01 9.963068e-01 1.309639e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 643 CB_Lyso_81 CB_Lyso_83 1 4.761727e-03 7.227069e-05 ; 0.497584 7.843443e-02 2.932100e-01 6.481931e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 644 CB_Lyso_81 CG_Lyso_83 1 0.000000e+00 1.402027e-05 ; 0.394061 -1.402027e-05 2.405365e-03 7.049697e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 645 - CB_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.282875e-05 ; 0.391155 -1.282875e-05 1.189675e-03 3.651595e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 646 + CB_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.237667e-05 ; 0.389987 -1.237667e-05 1.189675e-03 3.651595e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 646 + CB_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.557722e-05 ; 0.397534 -1.557722e-05 0.000000e+00 4.099963e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 647 + CB_Lyso_81 NZ_Lyso_83 1 0.000000e+00 9.191038e-06 ; 0.380435 -9.191038e-06 0.000000e+00 2.612592e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 631 648 CB_Lyso_81 C_Lyso_83 1 5.427240e-03 5.462792e-05 ; 0.464664 1.347980e-01 3.196345e-01 2.388640e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 649 + CB_Lyso_81 O_Lyso_83 1 0.000000e+00 3.932609e-06 ; 0.354451 -3.932609e-06 0.000000e+00 3.282487e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 650 CB_Lyso_81 N_Lyso_84 1 3.643355e-03 1.166086e-05 ; 0.383888 2.845853e-01 9.995146e-01 4.183285e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 651 CB_Lyso_81 CA_Lyso_84 1 5.179805e-03 3.114212e-05 ; 0.426422 2.153865e-01 9.999997e-01 1.584968e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 652 CB_Lyso_81 CB_Lyso_84 1 2.149833e-03 5.075480e-06 ; 0.364904 2.276524e-01 9.999917e-01 1.251732e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 653 @@ -40254,11 +45039,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_81 CD1_Lyso_84 1 2.454126e-03 6.642020e-06 ; 0.373308 2.266906e-01 9.245716e-01 1.178946e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 655 CB_Lyso_81 CD2_Lyso_84 1 2.454126e-03 6.642020e-06 ; 0.373308 2.266906e-01 9.245716e-01 1.178946e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 656 CB_Lyso_81 C_Lyso_84 1 9.312090e-03 8.500661e-05 ; 0.457159 2.550244e-01 2.529500e-01 1.869835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 657 + CB_Lyso_81 O_Lyso_84 1 0.000000e+00 2.220039e-06 ; 0.337959 -2.220039e-06 0.000000e+00 2.797290e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 658 CB_Lyso_81 N_Lyso_85 1 7.144465e-03 4.411768e-05 ; 0.428325 2.892456e-01 3.765710e-01 1.639050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 659 CB_Lyso_81 CA_Lyso_85 1 2.273353e-02 4.603796e-04 ; 0.522085 2.806454e-01 3.425822e-01 1.546747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 660 CB_Lyso_81 CB_Lyso_85 1 1.338439e-02 1.912676e-04 ; 0.492614 2.341509e-01 1.304435e-01 9.638200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 661 - CB_Lyso_81 CD_Lyso_85 1 0.000000e+00 1.828339e-05 ; 0.402876 -1.828339e-05 9.418425e-04 3.143965e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 663 - CB_Lyso_81 CE_Lyso_85 1 0.000000e+00 1.851969e-05 ; 0.403307 -1.851969e-05 1.252765e-03 4.622295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 664 + CB_Lyso_81 CD_Lyso_85 1 0.000000e+00 1.728007e-05 ; 0.400986 -1.728007e-05 9.418425e-04 3.143965e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 663 + CB_Lyso_81 CE_Lyso_85 1 0.000000e+00 1.818955e-05 ; 0.402703 -1.818955e-05 1.252765e-03 4.622295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 664 + CB_Lyso_81 NZ_Lyso_85 1 0.000000e+00 7.448656e-06 ; 0.373829 -7.448656e-06 0.000000e+00 4.573287e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 631 665 CB_Lyso_81 CA_Lyso_108 1 1.645499e-02 2.304564e-04 ; 0.490963 2.937289e-01 4.105008e-01 4.175000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 837 CB_Lyso_81 CB_Lyso_108 1 5.297418e-03 2.186321e-05 ; 0.400505 3.208889e-01 6.922915e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 838 CB_Lyso_81 CG_Lyso_108 1 4.478754e-03 1.508209e-05 ; 0.387154 3.325008e-01 8.656243e-01 2.496500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 839 @@ -40268,7 +45055,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_81 C_Lyso_108 1 7.434509e-03 6.475011e-05 ; 0.453591 2.134048e-01 8.750787e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 843 CB_Lyso_81 O_Lyso_108 1 2.380654e-03 1.214910e-05 ; 0.414930 1.166241e-01 1.359107e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 844 CB_Lyso_81 CA_Lyso_109 1 1.343363e-02 2.718678e-04 ; 0.522028 1.659468e-01 3.511092e-02 2.494750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 846 - CB_Lyso_81 OG1_Lyso_109 1 0.000000e+00 3.172329e-06 ; 0.348162 -3.172329e-06 5.777275e-04 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 631 848 CB_Lyso_81 CG2_Lyso_109 1 4.962360e-03 5.508535e-05 ; 0.472307 1.117585e-01 1.237633e-02 4.998500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 849 CB_Lyso_81 CA_Lyso_112 1 1.061536e-02 2.269997e-04 ; 0.526844 1.241036e-01 1.569494e-02 7.592500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 864 CB_Lyso_81 CB_Lyso_112 1 9.629748e-03 8.978016e-05 ; 0.458769 2.582198e-01 2.072836e-01 2.732250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 865 @@ -40277,21 +45063,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.283582e-05 ; 0.391173 -1.283582e-05 9.796388e-01 4.409004e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 638 CG_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.251340e-05 ; 0.390344 -1.251340e-05 3.619599e-02 3.742661e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 639 CG_Lyso_81 C_Lyso_82 1 2.133886e-03 1.218984e-05 ; 0.422803 9.338663e-02 7.713197e-01 1.278807e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 632 640 + CG_Lyso_81 O_Lyso_82 1 0.000000e+00 8.299067e-07 ; 0.311353 -8.299067e-07 0.000000e+00 1.096114e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 632 641 CG_Lyso_81 N_Lyso_83 1 1.460148e-03 2.771523e-06 ; 0.351874 1.923159e-01 9.760901e-01 2.411634e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 642 CG_Lyso_81 CA_Lyso_83 1 3.415157e-03 1.694841e-05 ; 0.413003 1.720412e-01 9.778132e-01 3.568717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 643 CG_Lyso_81 CB_Lyso_83 1 3.516872e-03 1.622748e-05 ; 0.408021 1.905469e-01 9.534119e-01 2.437167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 644 CG_Lyso_81 CG_Lyso_83 1 2.806892e-03 2.157936e-05 ; 0.444258 9.127520e-02 1.664037e-01 2.873285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 645 CG_Lyso_81 CD_Lyso_83 1 0.000000e+00 6.939911e-06 ; 0.371632 -6.939911e-06 1.371045e-02 1.613265e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 646 CG_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.481366e-06 ; 0.350870 -3.481366e-06 3.780652e-03 2.041927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 647 + CG_Lyso_81 NZ_Lyso_83 1 0.000000e+00 2.262976e-06 ; 0.338498 -2.262976e-06 0.000000e+00 1.412066e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 632 648 CG_Lyso_81 C_Lyso_83 1 5.962075e-03 3.192216e-05 ; 0.418263 2.783830e-01 8.314345e-01 3.920932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 632 649 + CG_Lyso_81 O_Lyso_83 1 0.000000e+00 4.565161e-07 ; 0.296225 -4.565161e-07 0.000000e+00 1.021060e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 632 650 CG_Lyso_81 N_Lyso_84 1 2.188486e-03 3.534896e-06 ; 0.342535 3.387279e-01 9.758183e-01 3.505450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 651 CG_Lyso_81 CA_Lyso_84 1 5.517094e-03 2.569055e-05 ; 0.408643 2.962017e-01 9.791609e-01 3.277215e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 652 CG_Lyso_81 CB_Lyso_84 1 2.102652e-03 4.041043e-06 ; 0.352604 2.735152e-01 9.891803e-01 5.122907e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 653 CG_Lyso_81 CG_Lyso_84 1 1.560281e-03 2.595051e-06 ; 0.344210 2.345306e-01 9.948875e-01 1.090958e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 654 CG_Lyso_81 CD1_Lyso_84 1 1.919723e-03 3.681037e-06 ; 0.352470 2.502920e-01 9.213057e-01 7.459687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 655 CG_Lyso_81 CD2_Lyso_84 1 1.919723e-03 3.681037e-06 ; 0.352470 2.502920e-01 9.213057e-01 7.459687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 656 - CG_Lyso_81 N_Lyso_85 1 0.000000e+00 1.521286e-06 ; 0.327480 -1.521286e-06 1.361065e-03 3.459750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 659 - CG_Lyso_81 CA_Lyso_85 1 0.000000e+00 1.666282e-05 ; 0.399772 -1.666282e-05 2.357925e-04 3.314450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 660 + CG_Lyso_81 CD_Lyso_85 1 0.000000e+00 6.806560e-06 ; 0.371031 -6.806560e-06 0.000000e+00 2.347653e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 663 + CG_Lyso_81 CE_Lyso_85 1 0.000000e+00 7.235094e-06 ; 0.372924 -7.235094e-06 0.000000e+00 3.654865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 664 + CG_Lyso_81 NZ_Lyso_85 1 0.000000e+00 2.975638e-06 ; 0.346310 -2.975638e-06 0.000000e+00 3.736310e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 632 665 CG_Lyso_81 CA_Lyso_108 1 1.144010e-02 1.172001e-04 ; 0.466033 2.791718e-01 3.102134e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 837 CG_Lyso_81 CB_Lyso_108 1 4.769680e-03 1.847368e-05 ; 0.396288 3.078684e-01 5.388616e-01 3.050000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 838 CG_Lyso_81 CG_Lyso_108 1 4.374817e-03 1.516256e-05 ; 0.389017 3.155639e-01 6.248679e-01 4.997750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 839 @@ -40306,8 +45096,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_81 CG2_Lyso_109 1 4.306994e-03 2.592155e-05 ; 0.426495 1.789071e-01 4.505585e-02 4.068750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 849 CG_Lyso_81 CA_Lyso_112 1 1.164194e-02 1.263524e-04 ; 0.470536 2.681683e-01 2.510177e-01 4.631500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 864 CG_Lyso_81 CB_Lyso_112 1 2.633943e-03 5.522440e-06 ; 0.357756 3.140667e-01 6.071219e-01 5.003500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 865 - CG_Lyso_81 CB_Lyso_115 1 0.000000e+00 2.473411e-05 ; 0.413150 -2.473411e-05 4.125000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 885 - CG_Lyso_81 CG2_Lyso_115 1 0.000000e+00 6.172167e-06 ; 0.368019 -6.172167e-06 1.946500e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 887 OD1_Lyso_81 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 633 OD1_Lyso_81 C_Lyso_81 1 0.000000e+00 2.320730e-07 ; 0.279985 -2.320730e-07 9.973956e-01 6.741246e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 635 OD1_Lyso_81 O_Lyso_81 1 0.000000e+00 8.801737e-07 ; 0.312882 -8.801737e-07 9.846582e-01 5.444055e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 636 @@ -40322,6 +45110,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 CG_Lyso_83 1 1.338204e-03 2.547827e-06 ; 0.352053 1.757175e-01 7.248805e-01 2.464905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 645 OD1_Lyso_81 CD_Lyso_83 1 5.207816e-04 8.961919e-07 ; 0.346171 7.565720e-02 7.046424e-02 1.643250e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 646 OD1_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.730583e-05 ; 0.427545 -3.730583e-05 8.137355e-03 1.662486e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 647 + OD1_Lyso_81 NZ_Lyso_83 1 0.000000e+00 3.278594e-06 ; 0.349119 -3.278594e-06 0.000000e+00 1.103666e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 633 648 OD1_Lyso_81 C_Lyso_83 1 1.123922e-03 1.144141e-06 ; 0.317169 2.760153e-01 9.721065e-01 4.798020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 649 OD1_Lyso_81 O_Lyso_83 1 3.895605e-03 2.190207e-05 ; 0.421682 1.732227e-01 7.760570e-01 2.768703e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 650 OD1_Lyso_81 N_Lyso_84 1 3.345471e-04 8.260382e-08 ; 0.250471 3.387305e-01 9.758677e-01 9.619650e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 651 @@ -40331,8 +45120,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 CD1_Lyso_84 1 1.810110e-03 3.173307e-06 ; 0.347244 2.581297e-01 7.967992e-01 5.548380e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 655 OD1_Lyso_81 CD2_Lyso_84 1 1.810110e-03 3.173307e-06 ; 0.347244 2.581297e-01 7.967992e-01 5.548380e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 656 OD1_Lyso_81 C_Lyso_84 1 1.351402e-03 5.273274e-06 ; 0.396780 8.658224e-02 7.624210e-03 2.829250e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 657 - OD1_Lyso_81 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 658 - OD1_Lyso_81 N_Lyso_85 1 0.000000e+00 4.945353e-07 ; 0.298206 -4.945353e-07 1.180892e-03 3.577000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 659 + OD1_Lyso_81 O_Lyso_84 1 0.000000e+00 3.327087e-06 ; 0.349547 -3.327087e-06 0.000000e+00 2.940495e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 658 + OD1_Lyso_81 CD_Lyso_85 1 0.000000e+00 2.035054e-06 ; 0.335517 -2.035054e-06 0.000000e+00 1.534525e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 663 + OD1_Lyso_81 CE_Lyso_85 1 0.000000e+00 2.234358e-06 ; 0.338140 -2.234358e-06 0.000000e+00 2.930367e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 664 + OD1_Lyso_81 NZ_Lyso_85 1 0.000000e+00 9.138856e-07 ; 0.313864 -9.138856e-07 0.000000e+00 2.876240e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 633 665 OD1_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 667 OD1_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 674 OD1_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 681 @@ -40364,22 +45155,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 835 OD1_Lyso_81 CB_Lyso_108 1 1.497860e-03 4.055076e-06 ; 0.373326 1.383195e-01 2.063298e-02 1.238500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 838 OD1_Lyso_81 CG_Lyso_108 1 2.434962e-03 1.165900e-05 ; 0.410546 1.271344e-01 1.663749e-02 2.499500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 839 - OD1_Lyso_81 CD_Lyso_108 1 0.000000e+00 8.350956e-07 ; 0.311514 -8.350956e-07 1.350880e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 840 OD1_Lyso_81 OE1_Lyso_108 1 3.943350e-03 1.594141e-05 ; 0.399126 2.438619e-01 1.572450e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 633 841 OD1_Lyso_81 OE2_Lyso_108 1 3.943350e-03 1.594141e-05 ; 0.399126 2.438619e-01 1.572450e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 633 842 OD1_Lyso_81 O_Lyso_108 1 4.748995e-03 2.340361e-05 ; 0.412522 2.409132e-01 1.485712e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 844 - OD1_Lyso_81 N_Lyso_109 1 0.000000e+00 4.933559e-07 ; 0.298147 -4.933559e-07 1.200032e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 845 - OD1_Lyso_81 OG1_Lyso_109 1 0.000000e+00 4.221849e-07 ; 0.294301 -4.221849e-07 5.000975e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 633 848 OD1_Lyso_81 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 851 OD1_Lyso_81 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 855 OD1_Lyso_81 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 862 OD1_Lyso_81 CA_Lyso_112 1 5.996041e-03 3.405154e-05 ; 0.422388 2.639565e-01 2.314765e-01 3.625500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 633 864 OD1_Lyso_81 CB_Lyso_112 1 1.167306e-03 1.103579e-06 ; 0.313283 3.086780e-01 5.473225e-01 5.000750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 865 - OD1_Lyso_81 O_Lyso_112 1 0.000000e+00 3.298282e-06 ; 0.349294 -3.298282e-06 7.518325e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 867 + OD1_Lyso_81 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 867 OD1_Lyso_81 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 871 OD1_Lyso_81 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 882 - OD1_Lyso_81 OG1_Lyso_115 1 0.000000e+00 5.902526e-07 ; 0.302635 -5.902526e-07 2.426500e-05 4.095000e-06 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 633 886 - OD1_Lyso_81 CG2_Lyso_115 1 0.000000e+00 2.114909e-06 ; 0.336595 -2.114909e-06 1.010350e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 887 OD1_Lyso_81 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 889 OD1_Lyso_81 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 894 OD1_Lyso_81 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 897 @@ -40448,20 +45234,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_81 CA_Lyso_82 1 0.000000e+00 7.439650e-05 ; 0.452859 -7.439650e-05 3.762300e-01 2.810716e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 638 ND2_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.425572e-06 ; 0.350398 -3.425572e-06 3.302605e-03 3.263118e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 639 ND2_Lyso_81 C_Lyso_82 1 0.000000e+00 2.445276e-06 ; 0.340691 -2.445276e-06 1.488395e-03 9.555179e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 640 + ND2_Lyso_81 O_Lyso_82 1 0.000000e+00 2.515242e-06 ; 0.341493 -2.515242e-06 0.000000e+00 9.472651e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 641 ND2_Lyso_81 N_Lyso_83 1 1.819062e-03 7.826873e-06 ; 0.403296 1.056931e-01 1.991277e-01 2.605299e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 634 642 ND2_Lyso_81 CA_Lyso_83 1 6.540003e-03 7.667798e-05 ; 0.476631 1.394522e-01 7.540935e-01 5.152610e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 643 ND2_Lyso_81 CB_Lyso_83 1 4.257308e-03 2.926903e-05 ; 0.436059 1.548110e-01 6.845568e-01 3.480633e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 644 ND2_Lyso_81 CG_Lyso_83 1 0.000000e+00 1.217543e-04 ; 0.471835 -1.217543e-04 6.502559e-02 3.769025e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 645 ND2_Lyso_81 CD_Lyso_83 1 0.000000e+00 6.233869e-05 ; 0.446234 -6.233869e-05 1.848556e-02 2.975794e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 646 ND2_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.266203e-04 ; 0.473379 -1.266203e-04 6.909995e-03 3.064852e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 647 - ND2_Lyso_81 NZ_Lyso_83 1 0.000000e+00 7.516980e-06 ; 0.374114 -7.516980e-06 5.027150e-04 2.078744e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 648 + ND2_Lyso_81 NZ_Lyso_83 1 0.000000e+00 7.099139e-06 ; 0.372335 -7.099139e-06 5.027150e-04 2.078744e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 648 ND2_Lyso_81 C_Lyso_83 1 0.000000e+00 7.452292e-07 ; 0.308573 -7.452292e-07 5.173645e-03 9.116367e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 649 + ND2_Lyso_81 O_Lyso_83 1 0.000000e+00 1.451321e-06 ; 0.326197 -1.451321e-06 0.000000e+00 1.405372e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 650 ND2_Lyso_81 N_Lyso_84 1 3.645537e-03 1.382219e-05 ; 0.394884 2.403732e-01 1.522613e-01 1.492097e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 634 651 ND2_Lyso_81 CA_Lyso_84 1 8.822984e-03 9.295542e-05 ; 0.468213 2.093613e-01 4.280591e-01 7.618642e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 652 ND2_Lyso_81 CB_Lyso_84 1 3.381040e-03 1.200895e-05 ; 0.390609 2.379773e-01 7.432954e-01 7.627672e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 653 ND2_Lyso_81 CG_Lyso_84 1 1.776409e-03 3.740775e-06 ; 0.358017 2.108940e-01 9.341141e-01 1.614228e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 654 ND2_Lyso_81 CD1_Lyso_84 1 1.310892e-03 1.892417e-06 ; 0.336182 2.270163e-01 8.290881e-01 1.050587e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 655 ND2_Lyso_81 CD2_Lyso_84 1 1.310892e-03 1.892417e-06 ; 0.336182 2.270163e-01 8.290881e-01 1.050587e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 656 + ND2_Lyso_81 O_Lyso_84 1 0.000000e+00 8.437771e-07 ; 0.311783 -8.437771e-07 0.000000e+00 1.651280e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 658 + ND2_Lyso_81 CB_Lyso_85 1 0.000000e+00 6.549023e-06 ; 0.369841 -6.549023e-06 0.000000e+00 1.804977e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 661 + ND2_Lyso_81 CG_Lyso_85 1 0.000000e+00 7.156727e-06 ; 0.372586 -7.156727e-06 0.000000e+00 3.382285e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 662 + ND2_Lyso_81 CD_Lyso_85 1 0.000000e+00 7.479885e-06 ; 0.373960 -7.479885e-06 0.000000e+00 4.723280e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 663 + ND2_Lyso_81 CE_Lyso_85 1 0.000000e+00 5.784379e-06 ; 0.366034 -5.784379e-06 0.000000e+00 6.619870e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 664 + ND2_Lyso_81 NZ_Lyso_85 1 0.000000e+00 3.124627e-06 ; 0.347723 -3.124627e-06 0.000000e+00 5.457810e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 665 + ND2_Lyso_81 CG_Lyso_86 1 0.000000e+00 5.671527e-06 ; 0.365433 -5.671527e-06 0.000000e+00 1.628220e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 634 671 ND2_Lyso_81 CA_Lyso_108 1 7.790915e-03 4.751882e-05 ; 0.427444 3.193385e-01 6.719434e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 837 ND2_Lyso_81 CB_Lyso_108 1 2.118240e-03 3.417324e-06 ; 0.342467 3.282496e-01 7.976320e-01 2.500750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 838 ND2_Lyso_81 CG_Lyso_108 1 1.571453e-03 1.898359e-06 ; 0.326347 3.252105e-01 7.523235e-01 5.000750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 839 @@ -40475,25 +45270,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_81 CB_Lyso_109 1 7.572143e-03 5.096613e-05 ; 0.434521 2.812522e-01 3.228840e-01 3.860000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 847 ND2_Lyso_81 OG1_Lyso_109 1 9.320089e-04 1.089168e-06 ; 0.324548 1.993816e-01 6.681225e-02 1.314500e-05 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 634 848 ND2_Lyso_81 CG2_Lyso_109 1 1.673746e-03 2.604648e-06 ; 0.340416 2.688872e-01 2.545143e-01 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 849 - ND2_Lyso_81 O_Lyso_109 1 0.000000e+00 1.222394e-06 ; 0.321564 -1.222394e-06 6.279250e-05 2.501750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 851 - ND2_Lyso_81 CB_Lyso_111 1 0.000000e+00 1.849291e-05 ; 0.403259 -1.849291e-05 9.381000e-05 2.234500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 858 - ND2_Lyso_81 C_Lyso_111 1 0.000000e+00 3.346873e-06 ; 0.349720 -3.346873e-06 2.181250e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 861 ND2_Lyso_81 CA_Lyso_112 1 9.414191e-03 7.558734e-05 ; 0.447484 2.931277e-01 4.057793e-01 2.499250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 864 ND2_Lyso_81 CB_Lyso_112 1 1.421392e-03 1.548242e-06 ; 0.320765 3.262335e-01 7.672799e-01 7.085000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 865 - ND2_Lyso_81 CB_Lyso_115 1 0.000000e+00 1.411280e-05 ; 0.394277 -1.411280e-05 8.437950e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 885 C_Lyso_81 O_Lyso_82 1 0.000000e+00 9.708501e-06 ; 0.382175 -9.708501e-06 9.946574e-01 8.683822e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 635 641 C_Lyso_81 N_Lyso_83 1 0.000000e+00 7.435201e-07 ; 0.308514 -7.435201e-07 1.000000e+00 9.100752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 642 C_Lyso_81 CA_Lyso_83 1 0.000000e+00 3.595715e-06 ; 0.351816 -3.595715e-06 9.999762e-01 7.119784e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 643 C_Lyso_81 CB_Lyso_83 1 0.000000e+00 1.336258e-05 ; 0.392486 -1.336258e-05 5.131900e-01 1.594395e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 644 - C_Lyso_81 CG_Lyso_83 1 0.000000e+00 6.020596e-06 ; 0.367257 -6.020596e-06 8.205950e-04 1.362415e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 645 - C_Lyso_81 CD_Lyso_83 1 0.000000e+00 4.529760e-06 ; 0.358652 -4.529760e-06 4.241050e-04 2.363949e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 646 + C_Lyso_81 CG_Lyso_83 1 0.000000e+00 5.475557e-06 ; 0.364364 -5.475557e-06 8.205950e-04 1.362415e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 645 + C_Lyso_81 CD_Lyso_83 1 0.000000e+00 3.345711e-06 ; 0.349709 -3.345711e-06 4.241050e-04 2.363949e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 646 + C_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.004378e-06 ; 0.346587 -3.004378e-06 0.000000e+00 1.643213e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 647 + C_Lyso_81 NZ_Lyso_83 1 0.000000e+00 1.499607e-06 ; 0.327088 -1.499607e-06 0.000000e+00 1.320433e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 635 648 C_Lyso_81 C_Lyso_83 1 3.308482e-03 1.519707e-05 ; 0.407714 1.800686e-01 9.938581e-01 3.108111e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 635 649 + C_Lyso_81 O_Lyso_83 1 0.000000e+00 4.955318e-07 ; 0.298256 -4.955318e-07 0.000000e+00 2.445460e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 635 650 C_Lyso_81 N_Lyso_84 1 1.859057e-03 2.984005e-06 ; 0.342177 2.895514e-01 1.000000e+00 3.803882e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 651 C_Lyso_81 CA_Lyso_84 1 5.839473e-03 3.182404e-05 ; 0.419498 2.678749e-01 9.999810e-01 5.772565e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 652 C_Lyso_81 CB_Lyso_84 1 6.583311e-03 3.902785e-05 ; 0.425424 2.776221e-01 9.792431e-01 4.686087e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 653 C_Lyso_81 CG_Lyso_84 1 1.028069e-02 1.225253e-04 ; 0.477933 2.156544e-01 5.764062e-01 9.088892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 654 - C_Lyso_81 CD1_Lyso_84 1 0.000000e+00 6.367610e-06 ; 0.368976 -6.367610e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 655 - C_Lyso_81 CD2_Lyso_84 1 0.000000e+00 6.367610e-06 ; 0.368976 -6.367610e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 656 + C_Lyso_81 CD1_Lyso_84 1 0.000000e+00 5.183009e-06 ; 0.362701 -5.183009e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 655 + C_Lyso_81 CD2_Lyso_84 1 0.000000e+00 5.183009e-06 ; 0.362701 -5.183009e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 656 C_Lyso_81 C_Lyso_84 1 7.877753e-03 5.140490e-05 ; 0.432282 3.018146e-01 4.796069e-01 1.167625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 635 657 C_Lyso_81 N_Lyso_85 1 3.417544e-03 8.599106e-06 ; 0.368799 3.395588e-01 9.915462e-01 2.498250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 659 C_Lyso_81 CA_Lyso_85 1 1.017384e-02 7.619350e-05 ; 0.442322 3.396189e-01 9.926935e-01 5.683500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 660 @@ -40510,14 +45304,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_81 N_Lyso_83 1 0.000000e+00 8.488659e-07 ; 0.311939 -8.488659e-07 1.000000e+00 5.599371e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 642 O_Lyso_81 CA_Lyso_83 1 0.000000e+00 2.114516e-06 ; 0.336590 -2.114516e-06 1.000000e+00 4.220375e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 643 O_Lyso_81 CB_Lyso_83 1 0.000000e+00 3.407293e-05 ; 0.424327 -3.407293e-05 1.953029e-02 1.572422e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 644 + O_Lyso_81 CG_Lyso_83 1 0.000000e+00 3.692578e-06 ; 0.352596 -3.692578e-06 0.000000e+00 1.555218e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 645 + O_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.968875e-06 ; 0.334594 -1.968875e-06 0.000000e+00 5.081905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 646 + O_Lyso_81 CE_Lyso_83 1 0.000000e+00 2.187733e-06 ; 0.337546 -2.187733e-06 0.000000e+00 3.748473e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 647 + O_Lyso_81 NZ_Lyso_83 1 0.000000e+00 2.286747e-06 ; 0.338793 -2.286747e-06 0.000000e+00 2.637752e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 636 648 O_Lyso_81 C_Lyso_83 1 1.298265e-03 2.142789e-06 ; 0.343771 1.966470e-01 9.949613e-01 2.261689e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 649 O_Lyso_81 O_Lyso_83 1 2.622304e-03 1.579811e-05 ; 0.426567 1.088181e-01 6.032824e-01 7.432435e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 636 650 O_Lyso_81 N_Lyso_84 1 3.655210e-04 1.241991e-07 ; 0.264160 2.689344e-01 9.999969e-01 5.656160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 651 O_Lyso_81 CA_Lyso_84 1 1.274757e-03 1.637621e-06 ; 0.329709 2.480741e-01 9.999832e-01 8.449757e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 652 O_Lyso_81 CB_Lyso_84 1 1.786330e-03 3.120931e-06 ; 0.347046 2.556108e-01 9.866008e-01 7.211232e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 653 O_Lyso_81 CG_Lyso_84 1 4.748491e-03 2.819685e-05 ; 0.425540 1.999174e-01 5.679298e-01 1.212246e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 654 - O_Lyso_81 CD1_Lyso_84 1 0.000000e+00 2.842900e-06 ; 0.344996 -2.842900e-06 1.352500e-05 4.577505e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 655 - O_Lyso_81 CD2_Lyso_84 1 0.000000e+00 2.842900e-06 ; 0.344996 -2.842900e-06 1.352500e-05 4.577505e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 656 + O_Lyso_81 CD1_Lyso_84 1 0.000000e+00 1.519481e-06 ; 0.327447 -1.519481e-06 0.000000e+00 7.405947e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 655 + O_Lyso_81 CD2_Lyso_84 1 0.000000e+00 1.519481e-06 ; 0.327447 -1.519481e-06 0.000000e+00 7.405947e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 656 O_Lyso_81 C_Lyso_84 1 1.899197e-03 2.653284e-06 ; 0.334351 3.398572e-01 9.972556e-01 7.918525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 657 O_Lyso_81 O_Lyso_84 1 6.088108e-03 4.134431e-05 ; 0.435167 2.241243e-01 5.062060e-01 6.781512e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 636 658 O_Lyso_81 N_Lyso_85 1 3.747306e-04 1.032522e-07 ; 0.255092 3.400000e-01 1.000000e+00 3.843750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 659 @@ -40526,10 +45324,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_81 CG_Lyso_85 1 1.615202e-03 2.176633e-06 ; 0.332348 2.996461e-01 4.600061e-01 5.249475e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 662 O_Lyso_81 CD_Lyso_85 1 1.306513e-03 2.077560e-06 ; 0.341644 2.054063e-01 7.502463e-02 6.739125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 663 O_Lyso_81 CE_Lyso_85 1 7.461806e-04 8.422896e-07 ; 0.322678 1.652595e-01 3.464962e-02 1.128675e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 664 - O_Lyso_81 NZ_Lyso_85 1 0.000000e+00 8.434919e-07 ; 0.311774 -8.434919e-07 1.260140e-03 1.213937e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 636 665 - O_Lyso_81 C_Lyso_85 1 0.000000e+00 9.366808e-07 ; 0.314509 -9.366808e-07 6.047425e-04 5.001750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 666 O_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 667 - O_Lyso_81 CG_Lyso_86 1 0.000000e+00 1.909708e-06 ; 0.333744 -1.909708e-06 8.685775e-04 1.591150e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 636 671 O_Lyso_81 CD_Lyso_86 1 4.124649e-03 1.301852e-05 ; 0.382997 3.267024e-01 7.742339e-01 1.799475e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 636 672 O_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 674 O_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 681 @@ -40634,11 +45429,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_82 CB_Lyso_83 1 0.000000e+00 6.409925e-06 ; 0.369180 -6.409925e-06 3.579676e-01 2.147736e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 644 N_Lyso_82 CG_Lyso_83 1 0.000000e+00 4.152685e-05 ; 0.431381 -4.152685e-05 8.814235e-03 1.196107e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 645 N_Lyso_82 CD_Lyso_83 1 0.000000e+00 1.052764e-05 ; 0.384764 -1.052764e-05 6.219187e-03 6.339225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 646 + N_Lyso_82 CE_Lyso_83 1 0.000000e+00 3.981001e-06 ; 0.354813 -3.981001e-06 0.000000e+00 2.479205e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 647 + N_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.670345e-06 ; 0.330040 -1.670345e-06 0.000000e+00 2.921952e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 637 648 N_Lyso_82 C_Lyso_83 1 0.000000e+00 1.984643e-06 ; 0.334817 -1.984643e-06 1.520846e-01 3.974295e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 637 649 + N_Lyso_82 O_Lyso_83 1 0.000000e+00 2.102126e-07 ; 0.277687 -2.102126e-07 0.000000e+00 1.524486e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 637 650 N_Lyso_82 N_Lyso_84 1 3.440793e-03 1.195290e-05 ; 0.389167 2.476188e-01 5.322033e-01 4.536640e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 637 651 N_Lyso_82 CA_Lyso_84 1 9.640322e-03 1.117432e-04 ; 0.475724 2.079227e-01 1.277562e-01 2.337642e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 652 - N_Lyso_82 CB_Lyso_84 1 0.000000e+00 5.211795e-06 ; 0.362868 -5.211795e-06 9.367500e-05 1.206910e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 653 - N_Lyso_82 N_Lyso_85 1 0.000000e+00 1.109648e-06 ; 0.318981 -1.109648e-06 2.499600e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 637 659 + N_Lyso_82 CG_Lyso_84 1 0.000000e+00 8.860343e-06 ; 0.379275 -8.860343e-06 0.000000e+00 4.372822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 654 N_Lyso_82 CA_Lyso_85 1 6.214332e-03 7.188541e-05 ; 0.475563 1.343038e-01 1.909863e-02 1.179250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 660 N_Lyso_82 CB_Lyso_85 1 7.329076e-03 4.663254e-05 ; 0.430467 2.879714e-01 3.674502e-01 1.779400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 661 N_Lyso_82 CG_Lyso_85 1 2.822300e-03 1.202712e-05 ; 0.402649 1.655712e-01 3.485806e-02 3.742775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 662 @@ -40656,7 +45453,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_82 CA_Lyso_84 1 0.000000e+00 4.588196e-05 ; 0.434981 -4.588196e-05 9.999333e-01 4.515428e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 652 CA_Lyso_82 CB_Lyso_84 1 0.000000e+00 1.423464e-04 ; 0.478019 -1.423464e-04 6.466165e-02 1.259935e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 653 CA_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.158033e-03 ; 0.569259 -1.158033e-03 5.598860e-03 1.947701e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 654 + CA_Lyso_82 CD1_Lyso_84 1 0.000000e+00 1.686505e-05 ; 0.400174 -1.686505e-05 0.000000e+00 3.786528e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 638 655 + CA_Lyso_82 CD2_Lyso_84 1 0.000000e+00 1.686505e-05 ; 0.400174 -1.686505e-05 0.000000e+00 3.786528e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 638 656 CA_Lyso_82 C_Lyso_84 1 0.000000e+00 2.133840e-05 ; 0.408097 -2.133840e-05 8.336787e-02 3.200443e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 657 + CA_Lyso_82 O_Lyso_84 1 0.000000e+00 2.814893e-06 ; 0.344711 -2.814893e-06 0.000000e+00 4.315554e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 638 658 CA_Lyso_82 N_Lyso_85 1 8.730076e-03 7.049740e-05 ; 0.447912 2.702732e-01 8.540164e-01 4.707610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 638 659 CA_Lyso_82 CA_Lyso_85 1 1.460248e-02 2.488371e-04 ; 0.507280 2.142289e-01 9.882556e-01 1.601637e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 660 CA_Lyso_82 CB_Lyso_85 1 6.216619e-03 4.301616e-05 ; 0.436529 2.246037e-01 9.905644e-01 1.314849e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 661 @@ -40664,7 +45464,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_82 CD_Lyso_85 1 3.495411e-03 1.810717e-05 ; 0.415967 1.686887e-01 2.856895e-01 1.112161e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 663 CA_Lyso_82 CE_Lyso_85 1 9.166723e-04 2.020224e-06 ; 0.360743 1.039845e-01 8.839788e-02 1.195215e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 664 CA_Lyso_82 NZ_Lyso_85 1 1.501446e-03 6.379943e-06 ; 0.402455 8.833700e-02 4.479886e-02 8.185347e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 638 665 - CA_Lyso_82 C_Lyso_85 1 0.000000e+00 1.511292e-05 ; 0.396533 -1.511292e-05 7.184825e-04 2.018852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 666 + CA_Lyso_82 C_Lyso_85 1 0.000000e+00 1.372470e-05 ; 0.393362 -1.372470e-05 7.184825e-04 2.018852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 666 + CA_Lyso_82 O_Lyso_85 1 0.000000e+00 4.745877e-06 ; 0.360047 -4.745877e-06 0.000000e+00 3.663305e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 638 667 CA_Lyso_82 CG_Lyso_86 1 1.575848e-02 1.986747e-04 ; 0.482434 3.124829e-01 8.253080e-01 2.019320e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 638 671 CA_Lyso_82 CD_Lyso_86 1 7.863722e-03 5.099627e-05 ; 0.431836 3.031502e-01 9.974241e-01 2.920532e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 638 672 CB_Lyso_82 CA_Lyso_83 1 0.000000e+00 2.970709e-05 ; 0.419506 -2.970709e-05 9.999676e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 643 @@ -40673,15 +45474,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_82 CD_Lyso_83 1 2.103780e-03 1.269889e-05 ; 0.426705 8.713145e-02 1.393221e-01 2.605343e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 646 CB_Lyso_82 CE_Lyso_83 1 1.524693e-03 7.370629e-06 ; 0.411201 7.884977e-02 6.112241e-02 1.340464e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 647 CB_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.394323e-05 ; 0.393880 -1.394323e-05 2.148166e-02 9.717957e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 639 648 - CB_Lyso_82 C_Lyso_83 1 0.000000e+00 6.445230e-06 ; 0.369349 -6.445230e-06 1.322475e-04 5.248421e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 649 - CB_Lyso_82 CA_Lyso_85 1 0.000000e+00 3.617014e-05 ; 0.426444 -3.617014e-05 3.080000e-06 1.929274e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 660 + CB_Lyso_82 C_Lyso_83 1 0.000000e+00 4.719962e-06 ; 0.359883 -4.719962e-06 1.322475e-04 5.248421e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 649 + CB_Lyso_82 O_Lyso_83 1 0.000000e+00 1.458042e-06 ; 0.326323 -1.458042e-06 0.000000e+00 2.162818e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 650 + CB_Lyso_82 N_Lyso_84 1 0.000000e+00 2.482492e-06 ; 0.341120 -2.482492e-06 0.000000e+00 1.187349e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 639 651 + CB_Lyso_82 CA_Lyso_84 1 0.000000e+00 2.005425e-05 ; 0.405992 -2.005425e-05 0.000000e+00 1.372088e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 652 + CB_Lyso_82 CB_Lyso_84 1 0.000000e+00 9.231879e-06 ; 0.380576 -9.231879e-06 0.000000e+00 7.103983e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 653 + CB_Lyso_82 CG_Lyso_84 1 0.000000e+00 2.713353e-05 ; 0.416350 -2.713353e-05 0.000000e+00 1.085920e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 654 + CB_Lyso_82 CD1_Lyso_84 1 0.000000e+00 8.490040e-06 ; 0.377928 -8.490040e-06 0.000000e+00 4.760515e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 639 655 + CB_Lyso_82 CD2_Lyso_84 1 0.000000e+00 8.490040e-06 ; 0.377928 -8.490040e-06 0.000000e+00 4.760515e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 639 656 + CB_Lyso_82 C_Lyso_84 1 0.000000e+00 2.777088e-06 ; 0.344323 -2.777088e-06 0.000000e+00 2.913143e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 657 + CB_Lyso_82 O_Lyso_84 1 0.000000e+00 2.084631e-06 ; 0.336191 -2.084631e-06 0.000000e+00 4.397682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 658 + CB_Lyso_82 N_Lyso_85 1 0.000000e+00 3.262109e-06 ; 0.348973 -3.262109e-06 0.000000e+00 4.971022e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 639 659 + CB_Lyso_82 CA_Lyso_85 1 0.000000e+00 1.386327e-05 ; 0.393691 -1.386327e-05 3.080000e-06 1.929274e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 660 CB_Lyso_82 CB_Lyso_85 1 0.000000e+00 1.430768e-04 ; 0.478223 -1.430768e-04 1.997289e-02 1.550784e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 661 CB_Lyso_82 CG_Lyso_85 1 0.000000e+00 9.317724e-05 ; 0.461434 -9.317724e-05 1.702839e-02 1.570449e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 662 CB_Lyso_82 CD_Lyso_85 1 0.000000e+00 5.333817e-05 ; 0.440474 -5.333817e-05 2.773054e-02 1.501736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 663 CB_Lyso_82 CE_Lyso_85 1 0.000000e+00 1.609386e-05 ; 0.398616 -1.609386e-05 3.351017e-02 1.472459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 664 CB_Lyso_82 NZ_Lyso_85 1 0.000000e+00 6.501028e-05 ; 0.447798 -6.501028e-05 1.890823e-02 1.009420e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 639 665 + CB_Lyso_82 C_Lyso_85 1 0.000000e+00 5.158893e-06 ; 0.362560 -5.158893e-06 0.000000e+00 2.623120e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 666 + CB_Lyso_82 O_Lyso_85 1 0.000000e+00 1.751262e-06 ; 0.331344 -1.751262e-06 0.000000e+00 4.224522e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 667 + CB_Lyso_82 CA_Lyso_86 1 0.000000e+00 2.718346e-05 ; 0.416414 -2.718346e-05 0.000000e+00 3.724372e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 669 + CB_Lyso_82 CB_Lyso_86 1 0.000000e+00 1.055142e-05 ; 0.384836 -1.055142e-05 0.000000e+00 1.890915e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 670 CB_Lyso_82 CG_Lyso_86 1 0.000000e+00 1.417053e-04 ; 0.477840 -1.417053e-04 6.321047e-03 4.780245e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 671 CB_Lyso_82 CD_Lyso_86 1 3.480239e-03 4.012228e-05 ; 0.475294 7.546969e-02 2.920718e-02 6.835835e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 672 + CB_Lyso_82 CB_Lyso_87 1 0.000000e+00 2.400112e-05 ; 0.412116 -2.400112e-05 0.000000e+00 1.549297e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 677 C_Lyso_82 CG_Lyso_83 1 0.000000e+00 1.246700e-05 ; 0.390224 -1.246700e-05 1.000000e+00 9.995868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 645 C_Lyso_82 CD_Lyso_83 1 0.000000e+00 3.554234e-06 ; 0.351476 -3.554234e-06 4.143453e-01 4.272789e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 646 C_Lyso_82 CE_Lyso_83 1 0.000000e+00 1.929992e-06 ; 0.334038 -1.929992e-06 1.132668e-01 8.560909e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 647 @@ -40690,17 +45506,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_82 N_Lyso_84 1 0.000000e+00 1.636097e-06 ; 0.329471 -1.636097e-06 1.000000e+00 9.446309e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 651 C_Lyso_82 CA_Lyso_84 1 0.000000e+00 1.030704e-05 ; 0.384085 -1.030704e-05 1.000000e+00 7.539049e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 652 C_Lyso_82 CB_Lyso_84 1 0.000000e+00 7.630022e-05 ; 0.453813 -7.630022e-05 1.363832e-02 1.646417e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 653 - C_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.264731e-05 ; 0.390691 -1.264731e-05 1.270195e-03 2.203670e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 654 + C_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.239578e-05 ; 0.390037 -1.239578e-05 1.270195e-03 2.203670e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 654 + C_Lyso_82 CD1_Lyso_84 1 0.000000e+00 3.687163e-06 ; 0.352553 -3.687163e-06 0.000000e+00 6.918990e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 640 655 + C_Lyso_82 CD2_Lyso_84 1 0.000000e+00 3.687163e-06 ; 0.352553 -3.687163e-06 0.000000e+00 6.918990e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 640 656 C_Lyso_82 C_Lyso_84 1 0.000000e+00 4.709092e-06 ; 0.359814 -4.709092e-06 1.148229e-01 4.051687e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 640 657 + C_Lyso_82 O_Lyso_84 1 0.000000e+00 5.521903e-07 ; 0.300959 -5.521903e-07 0.000000e+00 3.604299e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 640 658 C_Lyso_82 N_Lyso_85 1 3.963629e-03 1.551667e-05 ; 0.396994 2.531206e-01 6.095338e-01 4.673860e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 659 C_Lyso_82 CA_Lyso_85 1 1.102552e-02 1.257624e-04 ; 0.474452 2.416502e-01 7.671191e-01 7.334985e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 660 C_Lyso_82 CB_Lyso_85 1 6.515621e-03 4.332623e-05 ; 0.433643 2.449632e-01 6.309596e-01 5.660455e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 661 C_Lyso_82 CG_Lyso_85 1 1.213760e-03 4.324683e-06 ; 0.390814 8.516311e-02 3.396261e-02 6.596223e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 662 C_Lyso_82 CD_Lyso_85 1 2.741887e-03 1.642313e-05 ; 0.426155 1.144413e-01 2.684215e-02 2.967797e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 663 C_Lyso_82 CE_Lyso_85 1 2.089155e-03 1.070071e-05 ; 0.415184 1.019691e-01 2.709417e-02 3.808227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 664 - C_Lyso_82 NZ_Lyso_85 1 0.000000e+00 3.074762e-06 ; 0.347257 -3.074762e-06 9.967000e-04 3.317527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 640 665 - C_Lyso_82 N_Lyso_86 1 0.000000e+00 2.584988e-06 ; 0.342272 -2.584988e-06 1.348500e-05 2.638000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 668 - C_Lyso_82 CA_Lyso_86 1 0.000000e+00 2.214443e-05 ; 0.409360 -2.214443e-05 1.510750e-05 6.211625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 669 + C_Lyso_82 NZ_Lyso_85 1 0.000000e+00 2.928443e-06 ; 0.345849 -2.928443e-06 9.967000e-04 3.317527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 640 665 + C_Lyso_82 O_Lyso_85 1 0.000000e+00 8.462928e-07 ; 0.311860 -8.462928e-07 0.000000e+00 1.679252e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 640 667 C_Lyso_82 CB_Lyso_86 1 2.869072e-03 2.800163e-05 ; 0.462282 7.349192e-02 5.926515e-03 1.850425e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 670 C_Lyso_82 CG_Lyso_86 1 5.523475e-03 2.264719e-05 ; 0.400068 3.367831e-01 9.399758e-01 3.620225e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 671 C_Lyso_82 CD_Lyso_86 1 3.007555e-03 6.652055e-06 ; 0.360958 3.399471e-01 9.989825e-01 6.186075e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 672 @@ -40714,16 +45532,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_82 O_Lyso_83 1 0.000000e+00 1.049170e-05 ; 0.384654 -1.049170e-05 9.999623e-01 8.652017e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 650 O_Lyso_82 N_Lyso_84 1 0.000000e+00 4.527562e-06 ; 0.358637 -4.527562e-06 8.932901e-01 5.991591e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 651 O_Lyso_82 CA_Lyso_84 1 0.000000e+00 1.428907e-05 ; 0.394685 -1.428907e-05 5.310047e-01 4.454694e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 652 + O_Lyso_82 CB_Lyso_84 1 0.000000e+00 2.188095e-06 ; 0.337551 -2.188095e-06 0.000000e+00 1.523009e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 653 + O_Lyso_82 CG_Lyso_84 1 0.000000e+00 6.708251e-06 ; 0.370582 -6.708251e-06 0.000000e+00 2.198444e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 654 + O_Lyso_82 CD1_Lyso_84 1 0.000000e+00 2.867455e-06 ; 0.345243 -2.867455e-06 0.000000e+00 9.373536e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 641 655 + O_Lyso_82 CD2_Lyso_84 1 0.000000e+00 2.867455e-06 ; 0.345243 -2.867455e-06 0.000000e+00 9.373536e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 641 656 O_Lyso_82 C_Lyso_84 1 0.000000e+00 2.511426e-06 ; 0.341450 -2.511426e-06 1.947711e-02 2.375284e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 641 657 - O_Lyso_82 O_Lyso_84 1 0.000000e+00 7.903863e-06 ; 0.375682 -7.903863e-06 6.968075e-04 8.951578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 658 + O_Lyso_82 O_Lyso_84 1 0.000000e+00 7.570731e-06 ; 0.374336 -7.570731e-06 6.968075e-04 8.951578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 658 O_Lyso_82 N_Lyso_85 1 1.158360e-03 2.022920e-06 ; 0.347021 1.658244e-01 1.543046e-01 6.347300e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 659 O_Lyso_82 CA_Lyso_85 1 4.531222e-03 2.732271e-05 ; 0.426630 1.878655e-01 3.663572e-01 9.860940e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 660 O_Lyso_82 CB_Lyso_85 1 2.429560e-03 7.785321e-06 ; 0.383965 1.895477e-01 2.900198e-01 7.557577e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 661 O_Lyso_82 CG_Lyso_85 1 0.000000e+00 8.898170e-06 ; 0.379410 -8.898170e-06 2.813545e-02 8.829552e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 662 O_Lyso_82 CD_Lyso_85 1 0.000000e+00 2.199816e-05 ; 0.409134 -2.199816e-05 1.326532e-02 5.561657e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 663 O_Lyso_82 CE_Lyso_85 1 0.000000e+00 1.101228e-05 ; 0.386210 -1.101228e-05 1.967612e-02 6.327322e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 664 - O_Lyso_82 NZ_Lyso_85 1 0.000000e+00 1.178137e-06 ; 0.320577 -1.178137e-06 2.925325e-04 4.728890e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 641 665 - O_Lyso_82 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 641 667 + O_Lyso_82 NZ_Lyso_85 1 0.000000e+00 9.767011e-07 ; 0.315607 -9.767011e-07 2.925325e-04 4.728890e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 641 665 + O_Lyso_82 O_Lyso_85 1 0.000000e+00 8.669026e-06 ; 0.378586 -8.669026e-06 0.000000e+00 9.078223e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 667 O_Lyso_82 N_Lyso_86 1 1.574410e-03 4.653066e-06 ; 0.378823 1.331792e-01 1.868978e-02 1.437400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 668 O_Lyso_82 CA_Lyso_86 1 4.411782e-03 3.792543e-05 ; 0.452605 1.283033e-01 1.701595e-02 1.180368e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 669 O_Lyso_82 CB_Lyso_86 1 4.901159e-03 2.262402e-05 ; 0.408049 2.654409e-01 2.381834e-01 4.342825e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 641 670 @@ -40837,10 +45659,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.328612e-06 ; 0.323805 -1.328612e-06 2.930625e-03 1.601496e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 642 655 N_Lyso_83 CD2_Lyso_84 1 0.000000e+00 1.328612e-06 ; 0.323805 -1.328612e-06 2.930625e-03 1.601496e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 642 656 N_Lyso_83 C_Lyso_84 1 0.000000e+00 3.993616e-06 ; 0.354906 -3.993616e-06 4.210290e-02 5.797853e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 642 657 + N_Lyso_83 O_Lyso_84 1 0.000000e+00 2.601930e-07 ; 0.282667 -2.601930e-07 0.000000e+00 2.633131e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 642 658 N_Lyso_83 N_Lyso_85 1 2.063761e-03 7.507682e-06 ; 0.392170 1.418250e-01 8.969570e-02 5.855232e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 642 659 N_Lyso_83 CA_Lyso_85 1 4.344949e-03 4.953102e-05 ; 0.474404 9.528666e-02 2.297103e-02 3.671745e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 642 660 N_Lyso_83 CB_Lyso_85 1 2.461288e-03 1.969000e-05 ; 0.447212 7.691643e-02 6.330207e-03 1.242350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 642 661 - N_Lyso_83 CB_Lyso_86 1 0.000000e+00 4.823796e-06 ; 0.360536 -4.823796e-06 5.757250e-05 9.008250e-05 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 670 + N_Lyso_83 CE_Lyso_85 1 0.000000e+00 3.683719e-06 ; 0.352526 -3.683719e-06 0.000000e+00 1.460605e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 642 664 + N_Lyso_83 NZ_Lyso_85 1 0.000000e+00 1.557922e-06 ; 0.328130 -1.557922e-06 0.000000e+00 1.793780e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 642 665 N_Lyso_83 CG_Lyso_86 1 6.048719e-03 3.514729e-05 ; 0.424005 2.602405e-01 2.155025e-01 1.764225e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 671 N_Lyso_83 CD_Lyso_86 1 5.970873e-03 2.712609e-05 ; 0.406966 3.285704e-01 8.025702e-01 3.329175e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 672 CA_Lyso_83 CE_Lyso_83 1 0.000000e+00 1.074248e-05 ; 0.385412 -1.074248e-05 9.999941e-01 9.999945e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 647 @@ -40855,31 +45679,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_83 CA_Lyso_85 1 0.000000e+00 6.461331e-05 ; 0.447569 -6.461331e-05 9.846496e-01 4.389136e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 660 CA_Lyso_83 CB_Lyso_85 1 0.000000e+00 5.161357e-05 ; 0.439269 -5.161357e-05 1.886147e-01 1.074438e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 661 CA_Lyso_83 CG_Lyso_85 1 0.000000e+00 2.553180e-04 ; 0.501869 -2.553180e-04 1.488934e-02 1.229004e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 662 - CA_Lyso_83 CD_Lyso_85 1 0.000000e+00 4.679934e-05 ; 0.435699 -4.679934e-05 4.120000e-06 3.480551e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 663 - CA_Lyso_83 CE_Lyso_85 1 0.000000e+00 5.163260e-05 ; 0.439282 -5.163260e-05 2.125000e-06 3.733861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 664 + CA_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.831822e-05 ; 0.402940 -1.831822e-05 4.120000e-06 3.480551e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 663 + CA_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.993203e-05 ; 0.405785 -1.993203e-05 2.125000e-06 3.733861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 664 + CA_Lyso_83 NZ_Lyso_85 1 0.000000e+00 9.458017e-06 ; 0.381344 -9.458017e-06 0.000000e+00 2.428718e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 643 665 CA_Lyso_83 C_Lyso_85 1 0.000000e+00 5.447937e-06 ; 0.364211 -5.447937e-06 2.980305e-03 2.939517e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 643 666 + CA_Lyso_83 O_Lyso_85 1 0.000000e+00 2.599164e-06 ; 0.342428 -2.599164e-06 0.000000e+00 3.530245e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 643 667 CA_Lyso_83 N_Lyso_86 1 8.805891e-03 8.862250e-05 ; 0.464653 2.187473e-01 9.698270e-02 9.368100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 668 CA_Lyso_83 CA_Lyso_86 1 1.843687e-02 5.069508e-04 ; 0.549389 1.676289e-01 3.050467e-01 1.211983e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 669 CA_Lyso_83 CB_Lyso_86 1 1.540796e-02 2.225683e-04 ; 0.493499 2.666656e-01 3.427146e-01 2.024957e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 670 CA_Lyso_83 CG_Lyso_86 1 6.250203e-03 3.434117e-05 ; 0.420069 2.843892e-01 9.751945e-01 4.096927e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 671 CA_Lyso_83 CD_Lyso_86 1 3.987559e-03 1.683485e-05 ; 0.402023 2.361266e-01 1.000000e+00 1.063399e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 672 - CA_Lyso_83 C_Lyso_86 1 0.000000e+00 1.971107e-05 ; 0.405408 -1.971107e-05 5.116000e-05 1.546000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 643 673 - CA_Lyso_83 N_Lyso_87 1 0.000000e+00 8.088148e-06 ; 0.376404 -8.088148e-06 9.250100e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 675 CA_Lyso_83 CB_Lyso_87 1 2.693095e-02 8.108534e-04 ; 0.557761 2.236150e-01 1.065059e-01 3.728925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 677 CA_Lyso_83 CG1_Lyso_87 1 1.989777e-02 3.416858e-04 ; 0.507930 2.896823e-01 3.996074e-01 1.516235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 678 CA_Lyso_83 CG2_Lyso_87 1 1.989777e-02 3.416858e-04 ; 0.507930 2.896823e-01 3.996074e-01 1.516235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 679 CA_Lyso_83 CA_Lyso_112 1 2.580352e-02 5.365065e-04 ; 0.524384 3.102580e-01 5.642182e-01 2.498250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 864 CA_Lyso_83 CB_Lyso_112 1 1.337757e-02 1.422394e-04 ; 0.468929 3.145392e-01 6.126680e-01 1.796000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 865 CA_Lyso_83 CB_Lyso_115 1 1.206744e-02 3.442651e-04 ; 0.552772 1.057492e-01 1.102485e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 885 - CA_Lyso_83 OG1_Lyso_115 1 0.000000e+00 7.713664e-06 ; 0.374920 -7.713664e-06 1.509400e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 643 886 CA_Lyso_83 CG2_Lyso_115 1 7.295210e-03 7.630999e-05 ; 0.467653 1.743549e-01 4.127704e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 887 CA_Lyso_83 CB_Lyso_118 1 1.551435e-02 3.424708e-04 ; 0.529641 1.757049e-01 4.236333e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 906 CA_Lyso_83 CG_Lyso_118 1 2.822067e-02 7.554392e-04 ; 0.546939 2.635573e-01 2.297052e-01 6.750000e-08 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 907 CA_Lyso_83 CD1_Lyso_118 1 5.731491e-03 4.669782e-05 ; 0.448578 1.758647e-01 4.249384e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 908 CA_Lyso_83 CD2_Lyso_118 1 5.731491e-03 4.669782e-05 ; 0.448578 1.758647e-01 4.249384e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 909 - CA_Lyso_83 NE_Lyso_119 1 0.000000e+00 1.208804e-05 ; 0.389221 -1.208804e-05 2.922750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 917 - CA_Lyso_83 NH1_Lyso_119 1 0.000000e+00 7.855036e-06 ; 0.375488 -7.855036e-06 1.131322e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 919 - CA_Lyso_83 NH2_Lyso_119 1 0.000000e+00 7.855036e-06 ; 0.375488 -7.855036e-06 1.131322e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 920 CB_Lyso_83 NZ_Lyso_83 1 0.000000e+00 2.849620e-05 ; 0.418054 -2.849620e-05 9.997407e-01 9.989208e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 644 648 CB_Lyso_83 CA_Lyso_84 1 0.000000e+00 2.835398e-05 ; 0.417880 -2.835398e-05 9.999763e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 652 CB_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.434158e-05 ; 0.394805 -1.434158e-05 9.738311e-01 5.132098e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 653 @@ -40887,12 +45707,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_83 CD1_Lyso_84 1 3.193788e-03 1.997504e-05 ; 0.429237 1.276628e-01 7.094190e-01 6.081742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 655 CB_Lyso_83 CD2_Lyso_84 1 3.193788e-03 1.997504e-05 ; 0.429237 1.276628e-01 7.094190e-01 6.081742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 656 CB_Lyso_83 C_Lyso_84 1 0.000000e+00 6.261584e-06 ; 0.368460 -6.261584e-06 1.725947e-03 5.722414e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 657 - CB_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.757492e-05 ; 0.401551 -1.757492e-05 6.775125e-04 4.651497e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 670 + CB_Lyso_83 O_Lyso_84 1 0.000000e+00 1.969220e-06 ; 0.334599 -1.969220e-06 0.000000e+00 2.410255e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 644 658 + CB_Lyso_83 N_Lyso_85 1 0.000000e+00 3.000239e-06 ; 0.346548 -3.000239e-06 0.000000e+00 8.802610e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 659 + CB_Lyso_83 CA_Lyso_85 1 0.000000e+00 2.578584e-05 ; 0.414586 -2.578584e-05 0.000000e+00 1.242774e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 660 + CB_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.116496e-05 ; 0.386653 -1.116496e-05 0.000000e+00 5.852764e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 661 + CB_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.321970e-05 ; 0.392135 -1.321970e-05 0.000000e+00 6.859789e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 662 + CB_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.055413e-05 ; 0.384844 -1.055413e-05 0.000000e+00 3.432817e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 663 + CB_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.326573e-05 ; 0.392248 -1.326573e-05 0.000000e+00 4.026792e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 664 + CB_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.657274e-06 ; 0.374691 -7.657274e-06 0.000000e+00 2.487186e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 644 665 + CB_Lyso_83 C_Lyso_85 1 0.000000e+00 3.722799e-06 ; 0.352836 -3.722799e-06 0.000000e+00 2.894058e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 666 + CB_Lyso_83 O_Lyso_85 1 0.000000e+00 3.445365e-06 ; 0.350566 -3.445365e-06 0.000000e+00 3.661333e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 644 667 + CB_Lyso_83 N_Lyso_86 1 0.000000e+00 4.301906e-06 ; 0.357113 -4.301906e-06 0.000000e+00 4.388850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 668 + CB_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.873209e-05 ; 0.403691 -1.873209e-05 0.000000e+00 2.021923e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 669 + CB_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.600901e-05 ; 0.398441 -1.600901e-05 6.775125e-04 4.651497e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 670 CB_Lyso_83 CG_Lyso_86 1 5.056078e-03 6.642097e-05 ; 0.485753 9.621932e-02 4.375630e-02 6.869710e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 671 CB_Lyso_83 CD_Lyso_86 1 5.088498e-03 7.401607e-05 ; 0.494071 8.745672e-02 5.848173e-02 1.086793e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 672 CB_Lyso_83 CB_Lyso_87 1 0.000000e+00 3.226988e-05 ; 0.422409 -3.226988e-05 1.549495e-03 1.701912e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 677 - CB_Lyso_83 CG1_Lyso_87 1 0.000000e+00 8.485725e-05 ; 0.457851 -8.485725e-05 5.578412e-03 3.620810e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 678 - CB_Lyso_83 CG2_Lyso_87 1 0.000000e+00 8.485725e-05 ; 0.457851 -8.485725e-05 5.578412e-03 3.620810e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 679 + CB_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.247745e-05 ; 0.390251 -1.247745e-05 0.000000e+00 2.482177e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 678 + CB_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.247745e-05 ; 0.390251 -1.247745e-05 0.000000e+00 2.482177e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 679 CB_Lyso_83 CA_Lyso_112 1 7.183170e-03 3.920534e-05 ; 0.419603 3.290236e-01 8.096006e-01 2.498250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 864 CB_Lyso_83 CB_Lyso_112 1 2.740836e-03 5.682374e-06 ; 0.357087 3.305036e-01 8.329884e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 865 CB_Lyso_83 C_Lyso_112 1 7.564592e-03 5.257146e-05 ; 0.436845 2.721203e-01 2.708515e-01 2.000000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 866 @@ -40900,14 +45732,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_83 CA_Lyso_115 1 1.293817e-02 2.695427e-04 ; 0.524557 1.552595e-01 2.858438e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 884 CB_Lyso_83 CB_Lyso_115 1 1.086680e-02 1.545856e-04 ; 0.492241 1.909740e-01 5.683212e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 885 CB_Lyso_83 CG2_Lyso_115 1 2.867811e-03 8.467619e-06 ; 0.378764 2.428173e-01 1.541157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 887 - CB_Lyso_83 CA_Lyso_118 1 0.000000e+00 5.126840e-05 ; 0.439023 -5.126840e-05 2.636750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 905 CB_Lyso_83 CB_Lyso_118 1 1.047003e-02 1.422045e-04 ; 0.488458 1.927181e-01 5.877188e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 906 CB_Lyso_83 CG_Lyso_118 1 1.742433e-02 2.748178e-04 ; 0.500781 2.761898e-01 2.929138e-01 1.180750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 907 CB_Lyso_83 CD1_Lyso_118 1 1.885854e-03 5.260546e-06 ; 0.375192 1.690150e-01 3.724630e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 908 CB_Lyso_83 CD2_Lyso_118 1 1.885854e-03 5.260546e-06 ; 0.375192 1.690150e-01 3.724630e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 909 - CB_Lyso_83 CG_Lyso_119 1 0.000000e+00 3.127772e-05 ; 0.421311 -3.127772e-05 1.752500e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 915 - CB_Lyso_83 CD_Lyso_119 1 0.000000e+00 1.774331e-05 ; 0.401871 -1.774331e-05 5.426575e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 916 - CB_Lyso_83 NE_Lyso_119 1 0.000000e+00 4.113972e-06 ; 0.355786 -4.113972e-06 6.609500e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 917 CG_Lyso_83 O_Lyso_83 1 0.000000e+00 4.205442e-06 ; 0.356438 -4.205442e-06 9.950076e-01 9.658627e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 650 CG_Lyso_83 N_Lyso_84 1 0.000000e+00 2.679148e-05 ; 0.415910 -2.679148e-05 9.887405e-01 9.897733e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 651 CG_Lyso_83 CA_Lyso_84 1 0.000000e+00 8.624487e-05 ; 0.458470 -8.624487e-05 6.022284e-01 7.963284e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 652 @@ -40915,111 +45743,112 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_83 CG_Lyso_84 1 0.000000e+00 5.294440e-05 ; 0.440202 -5.294440e-05 3.040502e-01 1.044131e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 654 CG_Lyso_83 CD1_Lyso_84 1 1.740979e-03 8.777854e-06 ; 0.414094 8.632545e-02 1.729573e-01 3.284880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 655 CG_Lyso_83 CD2_Lyso_84 1 1.740979e-03 8.777854e-06 ; 0.414094 8.632545e-02 1.729573e-01 3.284880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 656 - CG_Lyso_83 CA_Lyso_86 1 0.000000e+00 3.213723e-05 ; 0.422264 -3.213723e-05 1.055675e-04 1.442429e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 669 - CG_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.786235e-05 ; 0.402095 -1.786235e-05 4.995425e-04 3.939130e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 670 + CG_Lyso_83 C_Lyso_84 1 0.000000e+00 6.318661e-06 ; 0.368739 -6.318661e-06 0.000000e+00 2.416543e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 657 + CG_Lyso_83 O_Lyso_84 1 0.000000e+00 3.368248e-06 ; 0.349905 -3.368248e-06 0.000000e+00 1.687546e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 658 + CG_Lyso_83 N_Lyso_85 1 0.000000e+00 2.795476e-06 ; 0.344512 -2.795476e-06 0.000000e+00 4.179649e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 659 + CG_Lyso_83 CA_Lyso_85 1 0.000000e+00 2.521951e-05 ; 0.413820 -2.521951e-05 0.000000e+00 9.971513e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 660 + CG_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.241544e-05 ; 0.390089 -1.241544e-05 0.000000e+00 4.910735e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 661 + CG_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.267612e-05 ; 0.390765 -1.267612e-05 0.000000e+00 5.139802e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 662 + CG_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.210228e-05 ; 0.389259 -1.210228e-05 0.000000e+00 3.078734e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 663 + CG_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.182830e-05 ; 0.388517 -1.182830e-05 0.000000e+00 3.395413e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 664 + CG_Lyso_83 NZ_Lyso_85 1 0.000000e+00 6.048801e-06 ; 0.367400 -6.048801e-06 0.000000e+00 2.008502e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 645 665 + CG_Lyso_83 C_Lyso_85 1 0.000000e+00 3.313548e-06 ; 0.349428 -3.313548e-06 0.000000e+00 1.289599e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 666 + CG_Lyso_83 O_Lyso_85 1 0.000000e+00 3.106221e-06 ; 0.347552 -3.106221e-06 0.000000e+00 1.957200e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 667 + CG_Lyso_83 N_Lyso_86 1 0.000000e+00 3.907008e-06 ; 0.354259 -3.907008e-06 0.000000e+00 2.173302e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 668 + CG_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.942799e-05 ; 0.404920 -1.942799e-05 1.055675e-04 1.442429e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 669 + CG_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.566405e-05 ; 0.397718 -1.566405e-05 4.995425e-04 3.939130e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 670 CG_Lyso_83 CG_Lyso_86 1 0.000000e+00 3.372207e-06 ; 0.349939 -3.372207e-06 4.940587e-03 5.874225e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 671 - CG_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.155266e-06 ; 0.376663 -8.155266e-06 6.687550e-04 1.084496e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 672 - CG_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.704303e-05 ; 0.427293 -3.704303e-05 4.915625e-04 5.369650e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 676 + CG_Lyso_83 CD_Lyso_86 1 0.000000e+00 6.562349e-06 ; 0.369903 -6.562349e-06 6.687550e-04 1.084496e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 672 CG_Lyso_83 CG1_Lyso_87 1 2.301418e-03 1.497725e-05 ; 0.432089 8.840949e-02 2.527568e-02 4.611765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 678 CG_Lyso_83 CG2_Lyso_87 1 2.301418e-03 1.497725e-05 ; 0.432089 8.840949e-02 2.527568e-02 4.611765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 679 - CG_Lyso_83 C_Lyso_111 1 0.000000e+00 7.346647e-06 ; 0.373400 -7.346647e-06 5.062275e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 861 - CG_Lyso_83 O_Lyso_111 1 0.000000e+00 2.463305e-06 ; 0.340900 -2.463305e-06 3.369775e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 862 - CG_Lyso_83 N_Lyso_112 1 0.000000e+00 3.773065e-06 ; 0.353230 -3.773065e-06 1.212460e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 863 CG_Lyso_83 CA_Lyso_112 1 8.327638e-03 5.374258e-05 ; 0.431485 3.226006e-01 7.154734e-01 4.997750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 864 CG_Lyso_83 CB_Lyso_112 1 4.859546e-03 1.818158e-05 ; 0.394009 3.247130e-01 7.451558e-01 4.644750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 865 CG_Lyso_83 C_Lyso_112 1 5.213949e-03 2.785381e-05 ; 0.418106 2.439996e-01 1.576620e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 866 CG_Lyso_83 O_Lyso_112 1 2.020733e-03 3.718860e-06 ; 0.350066 2.745036e-01 2.835621e-01 3.427500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 867 - CG_Lyso_83 N_Lyso_113 1 0.000000e+00 4.883818e-06 ; 0.360908 -4.883818e-06 1.679300e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 868 - CG_Lyso_83 N_Lyso_115 1 0.000000e+00 4.248509e-06 ; 0.356741 -4.248509e-06 5.202125e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 883 CG_Lyso_83 CA_Lyso_115 1 1.403510e-02 2.238361e-04 ; 0.501710 2.200093e-01 9.936669e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 884 CG_Lyso_83 CB_Lyso_115 1 1.437507e-02 2.113916e-04 ; 0.494971 2.443837e-01 1.588318e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 885 CG_Lyso_83 OG1_Lyso_115 1 2.026308e-03 9.562419e-06 ; 0.409553 1.073453e-01 1.136871e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 645 886 CG_Lyso_83 CG2_Lyso_115 1 3.892205e-03 1.342588e-05 ; 0.388709 2.820907e-01 3.281355e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 887 - CG_Lyso_83 C_Lyso_115 1 0.000000e+00 1.266264e-05 ; 0.390730 -1.266264e-05 2.087500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 888 CG_Lyso_83 CB_Lyso_118 1 8.429512e-03 8.259069e-05 ; 0.462581 2.150868e-01 9.038658e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 906 CG_Lyso_83 CG_Lyso_118 1 1.317831e-02 1.732130e-04 ; 0.485795 2.506564e-01 1.792082e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 907 CG_Lyso_83 CD1_Lyso_118 1 1.803223e-03 5.917697e-06 ; 0.385494 1.373681e-01 2.025867e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 908 CG_Lyso_83 CD2_Lyso_118 1 1.803223e-03 5.917697e-06 ; 0.385494 1.373681e-01 2.025867e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 909 - CG_Lyso_83 NE_Lyso_119 1 0.000000e+00 4.225067e-06 ; 0.356577 -4.225067e-06 5.423750e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 917 CD_Lyso_83 C_Lyso_83 1 0.000000e+00 8.850921e-06 ; 0.379241 -8.850921e-06 9.958494e-01 9.941214e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 649 CD_Lyso_83 O_Lyso_83 1 0.000000e+00 1.487546e-06 ; 0.326868 -1.487546e-06 3.339297e-01 2.716563e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 650 CD_Lyso_83 N_Lyso_84 1 0.000000e+00 5.304630e-05 ; 0.440272 -5.304630e-05 6.316150e-02 3.110002e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 651 CD_Lyso_83 CA_Lyso_84 1 0.000000e+00 1.715772e-04 ; 0.485518 -1.715772e-04 7.906550e-02 2.556354e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 652 - CD_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.177718e-05 ; 0.388377 -1.177718e-05 3.357400e-04 2.523831e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 653 + CD_Lyso_83 CB_Lyso_84 1 0.000000e+00 8.339735e-06 ; 0.377366 -8.339735e-06 3.357400e-04 2.523831e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 653 CD_Lyso_83 CG_Lyso_84 1 0.000000e+00 5.640048e-05 ; 0.442527 -5.640048e-05 1.095368e-01 4.247214e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 654 CD_Lyso_83 CD1_Lyso_84 1 2.883097e-03 2.363734e-05 ; 0.449045 8.791439e-02 7.740102e-02 1.425767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 655 CD_Lyso_83 CD2_Lyso_84 1 2.883097e-03 2.363734e-05 ; 0.449045 8.791439e-02 7.740102e-02 1.425767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 656 - CD_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.418571e-05 ; 0.412379 -2.418571e-05 1.000197e-03 1.670194e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 669 + CD_Lyso_83 C_Lyso_84 1 0.000000e+00 3.868501e-06 ; 0.353966 -3.868501e-06 0.000000e+00 3.905709e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 657 + CD_Lyso_83 O_Lyso_84 1 0.000000e+00 1.863173e-06 ; 0.333059 -1.863173e-06 0.000000e+00 5.688158e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 658 + CD_Lyso_83 N_Lyso_85 1 0.000000e+00 1.145856e-06 ; 0.319836 -1.145856e-06 0.000000e+00 6.068307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 659 + CD_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.842762e-05 ; 0.403140 -1.842762e-05 0.000000e+00 3.218648e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 660 + CD_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.085149e-05 ; 0.385737 -1.085149e-05 0.000000e+00 2.798774e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 661 + CD_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.122796e-05 ; 0.386834 -1.122796e-05 0.000000e+00 3.293947e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 662 + CD_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.445323e-05 ; 0.395061 -1.445323e-05 0.000000e+00 3.148799e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 663 + CD_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.495776e-05 ; 0.396192 -1.495776e-05 0.000000e+00 3.662826e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 664 + CD_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.532517e-06 ; 0.374178 -7.532517e-06 0.000000e+00 2.468102e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 646 665 + CD_Lyso_83 C_Lyso_85 1 0.000000e+00 2.358019e-06 ; 0.339661 -2.358019e-06 0.000000e+00 7.316440e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 666 + CD_Lyso_83 O_Lyso_85 1 0.000000e+00 2.696582e-06 ; 0.343480 -2.696582e-06 0.000000e+00 1.487055e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 667 + CD_Lyso_83 N_Lyso_86 1 0.000000e+00 3.734495e-06 ; 0.352928 -3.734495e-06 0.000000e+00 1.598745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 668 + CD_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.241056e-05 ; 0.409768 -2.241056e-05 1.000197e-03 1.670194e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 669 CD_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.805493e-06 ; 0.371027 -6.805493e-06 1.514150e-03 5.919800e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 670 CD_Lyso_83 CG_Lyso_86 1 0.000000e+00 4.135201e-05 ; 0.431229 -4.135201e-05 1.463591e-02 8.214150e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 671 CD_Lyso_83 CD_Lyso_86 1 0.000000e+00 4.636641e-06 ; 0.359349 -4.636641e-06 2.986955e-03 9.423997e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 672 - CD_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.927569e-05 ; 0.429382 -3.927569e-05 6.693600e-04 3.105390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 676 + CD_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.554757e-05 ; 0.425828 -3.554757e-05 6.693600e-04 3.105390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 676 CD_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.259907e-05 ; 0.390566 -1.259907e-05 3.341887e-03 9.232002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 677 - CD_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.447764e-05 ; 0.395116 -1.447764e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 678 - CD_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.447764e-05 ; 0.395116 -1.447764e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 679 - CD_Lyso_83 CG2_Lyso_109 1 0.000000e+00 2.212384e-05 ; 0.409328 -2.212384e-05 3.492500e-06 2.499250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 849 - CD_Lyso_83 CA_Lyso_111 1 0.000000e+00 3.669555e-05 ; 0.426957 -3.669555e-05 5.279750e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 857 - CD_Lyso_83 CB_Lyso_111 1 0.000000e+00 3.656329e-05 ; 0.426829 -3.656329e-05 5.425325e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 858 - CD_Lyso_83 CG1_Lyso_111 1 0.000000e+00 1.339128e-05 ; 0.392556 -1.339128e-05 4.977700e-04 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 859 - CD_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.339128e-05 ; 0.392556 -1.339128e-05 4.977700e-04 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 860 - CD_Lyso_83 C_Lyso_111 1 0.000000e+00 6.604588e-06 ; 0.370101 -6.604588e-06 1.089502e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 861 - CD_Lyso_83 O_Lyso_111 1 0.000000e+00 2.093822e-06 ; 0.336314 -2.093822e-06 1.118005e-03 3.362500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 862 + CD_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.079369e-05 ; 0.385565 -1.079369e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 678 + CD_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.079369e-05 ; 0.385565 -1.079369e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 679 CD_Lyso_83 CA_Lyso_112 1 6.413424e-03 3.239185e-05 ; 0.414214 3.174564e-01 6.480427e-01 2.498250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 864 CD_Lyso_83 CB_Lyso_112 1 3.477173e-03 9.514292e-06 ; 0.373989 3.176993e-01 6.510788e-01 4.998000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 865 CD_Lyso_83 C_Lyso_112 1 5.395923e-03 2.414164e-05 ; 0.405929 3.015121e-01 4.768233e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 866 CD_Lyso_83 O_Lyso_112 1 1.327987e-03 1.428564e-06 ; 0.320099 3.086226e-01 5.467384e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 867 CD_Lyso_83 CA_Lyso_113 1 6.384241e-03 9.768482e-05 ; 0.498256 1.043113e-01 1.072399e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 869 - CD_Lyso_83 CA_Lyso_114 1 0.000000e+00 3.667246e-05 ; 0.426935 -3.667246e-05 5.304875e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 873 - CD_Lyso_83 C_Lyso_114 1 0.000000e+00 8.581953e-06 ; 0.378267 -8.581953e-06 1.413175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 881 CD_Lyso_83 N_Lyso_115 1 1.824420e-03 1.089368e-05 ; 0.425933 7.638621e-02 6.265950e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 883 CD_Lyso_83 CA_Lyso_115 1 1.236707e-02 1.349070e-04 ; 0.470935 2.834258e-01 3.366754e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 884 CD_Lyso_83 CB_Lyso_115 1 1.119337e-02 1.040060e-04 ; 0.458511 3.011643e-01 4.736427e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 885 CD_Lyso_83 OG1_Lyso_115 1 1.729679e-03 3.323982e-06 ; 0.352600 2.250155e-01 1.094153e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 646 886 CD_Lyso_83 CG2_Lyso_115 1 2.806176e-03 6.430818e-06 ; 0.363099 3.061284e-01 5.211181e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 887 - CD_Lyso_83 C_Lyso_115 1 0.000000e+00 6.473294e-06 ; 0.369482 -6.473294e-06 1.247745e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 888 - CD_Lyso_83 O_Lyso_115 1 0.000000e+00 2.338075e-06 ; 0.339421 -2.338075e-06 5.059775e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 889 CD_Lyso_83 CB_Lyso_118 1 7.054118e-03 6.226933e-05 ; 0.454610 1.997796e-01 6.732592e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 906 CD_Lyso_83 CG_Lyso_118 1 1.261478e-02 1.644516e-04 ; 0.485132 2.419143e-01 1.514608e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 907 CD_Lyso_83 CD1_Lyso_118 1 7.476215e-04 1.193698e-06 ; 0.341876 1.170601e-01 1.370559e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 908 CD_Lyso_83 CD2_Lyso_118 1 7.476215e-04 1.193698e-06 ; 0.341876 1.170601e-01 1.370559e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 909 - CD_Lyso_83 C_Lyso_118 1 0.000000e+00 6.964886e-06 ; 0.371743 -6.964886e-06 7.509325e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 910 - CD_Lyso_83 N_Lyso_119 1 0.000000e+00 4.270641e-06 ; 0.356896 -4.270641e-06 5.001200e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 912 - CD_Lyso_83 CA_Lyso_119 1 0.000000e+00 3.446212e-05 ; 0.424729 -3.446212e-05 8.357700e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 913 - CD_Lyso_83 CB_Lyso_119 1 0.000000e+00 1.866506e-05 ; 0.403570 -1.866506e-05 3.671875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 914 - CD_Lyso_83 CG_Lyso_119 1 0.000000e+00 1.556338e-05 ; 0.397504 -1.556338e-05 1.366850e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 915 - CD_Lyso_83 NE_Lyso_119 1 0.000000e+00 3.921816e-06 ; 0.354370 -3.921816e-06 9.304500e-04 2.500000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 917 - CD_Lyso_83 CB_Lyso_122 1 0.000000e+00 1.794042e-05 ; 0.402241 -1.794042e-05 4.991725e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 941 - CD_Lyso_83 CG_Lyso_122 1 0.000000e+00 1.896542e-05 ; 0.404107 -1.896542e-05 3.233025e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 942 - CD_Lyso_83 CD_Lyso_122 1 0.000000e+00 6.688729e-06 ; 0.370492 -6.688729e-06 9.988100e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 943 - CD_Lyso_83 OE1_Lyso_122 1 0.000000e+00 2.109631e-06 ; 0.336525 -2.109631e-06 1.062080e-03 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 944 - CD_Lyso_83 NE2_Lyso_122 1 0.000000e+00 7.351741e-06 ; 0.373421 -7.351741e-06 5.017950e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 646 945 CE_Lyso_83 C_Lyso_83 1 0.000000e+00 4.857780e-06 ; 0.360747 -4.857780e-06 9.913872e-02 3.345342e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 649 CE_Lyso_83 O_Lyso_83 1 0.000000e+00 3.826701e-07 ; 0.291901 -3.826701e-07 3.685146e-02 5.447843e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 650 - CE_Lyso_83 N_Lyso_84 1 0.000000e+00 2.776778e-06 ; 0.344320 -2.776778e-06 1.134460e-03 5.564231e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 651 + CE_Lyso_83 N_Lyso_84 1 0.000000e+00 2.642432e-06 ; 0.342900 -2.642432e-06 1.134460e-03 5.564231e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 651 CE_Lyso_83 CA_Lyso_84 1 0.000000e+00 2.012592e-05 ; 0.406112 -2.012592e-05 2.193497e-03 7.360103e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 652 + CE_Lyso_83 CB_Lyso_84 1 0.000000e+00 6.903809e-06 ; 0.371470 -6.903809e-06 0.000000e+00 1.239959e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 653 CE_Lyso_83 CG_Lyso_84 1 0.000000e+00 2.140083e-04 ; 0.494541 -2.140083e-04 1.092600e-02 2.542347e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 654 - CE_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.013506e-05 ; 0.383547 -1.013506e-05 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 655 - CE_Lyso_83 CD2_Lyso_84 1 0.000000e+00 1.013506e-05 ; 0.383547 -1.013506e-05 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 656 - CE_Lyso_83 CA_Lyso_86 1 0.000000e+00 4.953072e-05 ; 0.437764 -4.953072e-05 1.444750e-05 1.551588e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 669 + CE_Lyso_83 CD1_Lyso_84 1 0.000000e+00 7.085339e-06 ; 0.372275 -7.085339e-06 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 655 + CE_Lyso_83 CD2_Lyso_84 1 0.000000e+00 7.085339e-06 ; 0.372275 -7.085339e-06 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 656 + CE_Lyso_83 C_Lyso_84 1 0.000000e+00 3.224169e-06 ; 0.348633 -3.224169e-06 0.000000e+00 2.005577e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 657 + CE_Lyso_83 O_Lyso_84 1 0.000000e+00 2.002504e-06 ; 0.335067 -2.002504e-06 0.000000e+00 4.016757e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 658 + CE_Lyso_83 N_Lyso_85 1 0.000000e+00 4.197553e-06 ; 0.356382 -4.197553e-06 0.000000e+00 3.644962e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 659 + CE_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.939752e-05 ; 0.404867 -1.939752e-05 0.000000e+00 3.168035e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 660 + CE_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.351101e-05 ; 0.392847 -1.351101e-05 0.000000e+00 2.723970e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 661 + CE_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.183160e-05 ; 0.388526 -1.183160e-05 0.000000e+00 3.240031e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 662 + CE_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.528568e-05 ; 0.396908 -1.528568e-05 0.000000e+00 3.454839e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 663 + CE_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.924710e-05 ; 0.404604 -1.924710e-05 0.000000e+00 3.754392e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 664 + CE_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.524746e-06 ; 0.374146 -7.524746e-06 0.000000e+00 2.487280e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 647 665 + CE_Lyso_83 C_Lyso_85 1 0.000000e+00 2.547004e-06 ; 0.341850 -2.547004e-06 0.000000e+00 5.947235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 666 + CE_Lyso_83 O_Lyso_85 1 0.000000e+00 4.172194e-06 ; 0.356203 -4.172194e-06 0.000000e+00 1.091081e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 667 + CE_Lyso_83 N_Lyso_86 1 0.000000e+00 3.728983e-06 ; 0.352884 -3.728983e-06 0.000000e+00 1.583137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 668 + CE_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.715057e-05 ; 0.416372 -2.715057e-05 1.444750e-05 1.551588e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 669 CE_Lyso_83 CB_Lyso_86 1 0.000000e+00 7.348947e-06 ; 0.373410 -7.348947e-06 1.577695e-03 6.549910e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 670 CE_Lyso_83 CG_Lyso_86 1 0.000000e+00 1.029915e-05 ; 0.384061 -1.029915e-05 3.212722e-03 1.247619e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 671 - CE_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.557769e-06 ; 0.378178 -8.557769e-06 1.383147e-03 1.625641e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 672 - CE_Lyso_83 CA_Lyso_87 1 0.000000e+00 4.223618e-05 ; 0.431990 -4.223618e-05 5.001050e-04 4.265082e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 676 - CE_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.899684e-05 ; 0.404163 -1.899684e-05 8.943425e-04 1.188153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 677 - CE_Lyso_83 CG1_Lyso_87 1 0.000000e+00 2.348786e-05 ; 0.411374 -2.348786e-05 7.297187e-03 1.263674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 678 - CE_Lyso_83 CG2_Lyso_87 1 0.000000e+00 2.348786e-05 ; 0.411374 -2.348786e-05 7.297187e-03 1.263674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 679 - CE_Lyso_83 CB_Lyso_109 1 0.000000e+00 3.696385e-05 ; 0.427217 -3.696385e-05 4.996325e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 847 - CE_Lyso_83 CG2_Lyso_109 1 0.000000e+00 1.338586e-05 ; 0.392543 -1.338586e-05 4.993050e-04 3.194500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 849 - CE_Lyso_83 C_Lyso_111 1 0.000000e+00 7.028667e-06 ; 0.372026 -7.028667e-06 7.030550e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 861 - CE_Lyso_83 O_Lyso_111 1 0.000000e+00 2.412908e-06 ; 0.340313 -2.412908e-06 3.968650e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 862 - CE_Lyso_83 N_Lyso_112 1 0.000000e+00 3.881480e-06 ; 0.354065 -3.881480e-06 9.997000e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 863 + CE_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.472900e-06 ; 0.377864 -8.472900e-06 1.383147e-03 1.625641e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 672 + CE_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.709058e-05 ; 0.427338 -3.709058e-05 5.001050e-04 4.265082e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 676 + CE_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.667774e-05 ; 0.399802 -1.667774e-05 8.943425e-04 1.188153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 677 + CE_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.052772e-06 ; 0.379955 -9.052772e-06 0.000000e+00 1.036995e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 678 + CE_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.052772e-06 ; 0.379955 -9.052772e-06 0.000000e+00 1.036995e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 679 CE_Lyso_83 CA_Lyso_112 1 6.500146e-03 3.697045e-05 ; 0.422495 2.857140e-01 3.518303e-01 7.463250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 864 CE_Lyso_83 CB_Lyso_112 1 4.115403e-03 1.462010e-05 ; 0.390622 2.896106e-01 3.792251e-01 1.018900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 865 CE_Lyso_83 C_Lyso_112 1 3.511661e-03 1.189204e-05 ; 0.387517 2.592440e-01 2.114096e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 866 CE_Lyso_83 O_Lyso_112 1 7.223712e-04 4.600175e-07 ; 0.293316 2.835871e-01 3.377220e-01 1.463000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 867 CE_Lyso_83 N_Lyso_113 1 3.078271e-03 2.187839e-05 ; 0.438482 1.082775e-01 1.157449e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 868 CE_Lyso_83 CA_Lyso_113 1 9.897885e-03 1.323784e-04 ; 0.487206 1.850154e-01 5.067547e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 869 - CE_Lyso_83 N_Lyso_114 1 0.000000e+00 4.840821e-06 ; 0.360642 -4.840821e-06 1.812850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 872 CE_Lyso_83 CA_Lyso_114 1 6.934939e-03 1.541650e-04 ; 0.530262 7.799010e-02 6.462352e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 873 CE_Lyso_83 C_Lyso_114 1 4.005928e-03 3.744089e-05 ; 0.458959 1.071519e-01 1.132649e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 881 CE_Lyso_83 N_Lyso_115 1 4.201599e-03 2.182029e-05 ; 0.416141 2.022594e-01 7.061637e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 883 @@ -41034,23 +45863,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_83 CG_Lyso_118 1 1.035909e-02 1.151643e-04 ; 0.472425 2.329511e-01 1.274664e-01 8.370000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 907 CE_Lyso_83 CD1_Lyso_118 1 2.276470e-03 5.118842e-06 ; 0.361953 2.530999e-01 1.878359e-01 2.490000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 908 CE_Lyso_83 CD2_Lyso_118 1 2.276470e-03 5.118842e-06 ; 0.361953 2.530999e-01 1.878359e-01 2.490000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 909 - CE_Lyso_83 O_Lyso_118 1 0.000000e+00 2.129301e-06 ; 0.336785 -2.129301e-06 9.963925e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 911 - CE_Lyso_83 N_Lyso_119 1 0.000000e+00 3.870019e-06 ; 0.353978 -3.870019e-06 1.020302e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 912 - CE_Lyso_83 CB_Lyso_122 1 0.000000e+00 1.630089e-05 ; 0.399041 -1.630089e-05 9.999750e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 941 - CE_Lyso_83 CG_Lyso_122 1 0.000000e+00 1.574227e-05 ; 0.397883 -1.574227e-05 1.267062e-03 1.632500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 942 - CE_Lyso_83 NE2_Lyso_122 1 0.000000e+00 6.685658e-06 ; 0.370478 -6.685658e-06 9.987700e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 647 945 - NZ_Lyso_83 C_Lyso_83 1 0.000000e+00 2.222798e-06 ; 0.337993 -2.222798e-06 4.571875e-04 3.325524e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 649 - NZ_Lyso_83 O_Lyso_83 1 0.000000e+00 7.478225e-07 ; 0.308662 -7.478225e-07 9.559375e-04 1.601234e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 650 - NZ_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.241772e-05 ; 0.409779 -2.241772e-05 1.679750e-05 9.339562e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 669 - NZ_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.934382e-06 ; 0.371607 -6.934382e-06 1.014267e-03 5.055125e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 670 + NZ_Lyso_83 C_Lyso_83 1 0.000000e+00 1.767076e-06 ; 0.331592 -1.767076e-06 4.571875e-04 3.325524e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 649 + NZ_Lyso_83 O_Lyso_83 1 0.000000e+00 6.959839e-07 ; 0.306820 -6.959839e-07 9.559375e-04 1.601234e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 650 + NZ_Lyso_83 N_Lyso_84 1 0.000000e+00 8.616426e-07 ; 0.312328 -8.616426e-07 0.000000e+00 1.390264e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 651 + NZ_Lyso_83 CA_Lyso_84 1 0.000000e+00 7.934060e-06 ; 0.375801 -7.934060e-06 0.000000e+00 2.679050e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 652 + NZ_Lyso_83 CB_Lyso_84 1 0.000000e+00 3.377127e-06 ; 0.349982 -3.377127e-06 0.000000e+00 7.975182e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 653 + NZ_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.279706e-05 ; 0.391074 -1.279706e-05 0.000000e+00 1.152347e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 654 + NZ_Lyso_83 CD1_Lyso_84 1 0.000000e+00 5.681978e-06 ; 0.365490 -5.681978e-06 0.000000e+00 5.431117e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 655 + NZ_Lyso_83 CD2_Lyso_84 1 0.000000e+00 5.681978e-06 ; 0.365490 -5.681978e-06 0.000000e+00 5.431117e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 656 + NZ_Lyso_83 C_Lyso_84 1 0.000000e+00 1.385614e-06 ; 0.324940 -1.385614e-06 0.000000e+00 1.523284e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 657 + NZ_Lyso_83 O_Lyso_84 1 0.000000e+00 1.812109e-06 ; 0.332289 -1.812109e-06 0.000000e+00 2.589297e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 658 + NZ_Lyso_83 N_Lyso_85 1 0.000000e+00 1.689854e-06 ; 0.330360 -1.689854e-06 0.000000e+00 3.180127e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 659 + NZ_Lyso_83 CA_Lyso_85 1 0.000000e+00 9.697795e-06 ; 0.382140 -9.697795e-06 0.000000e+00 2.035173e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 660 + NZ_Lyso_83 CB_Lyso_85 1 0.000000e+00 8.057794e-06 ; 0.376286 -8.057794e-06 0.000000e+00 1.636054e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 661 + NZ_Lyso_83 CG_Lyso_85 1 0.000000e+00 9.403313e-06 ; 0.381159 -9.403313e-06 0.000000e+00 1.921455e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 662 + NZ_Lyso_83 CD_Lyso_85 1 0.000000e+00 8.746653e-06 ; 0.378867 -8.746653e-06 0.000000e+00 2.215154e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 663 + NZ_Lyso_83 CE_Lyso_85 1 0.000000e+00 9.437603e-06 ; 0.381275 -9.437603e-06 0.000000e+00 2.295727e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 664 + NZ_Lyso_83 NZ_Lyso_85 1 0.000000e+00 4.391890e-06 ; 0.357729 -4.391890e-06 0.000000e+00 1.648247e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 648 665 + NZ_Lyso_83 C_Lyso_85 1 0.000000e+00 2.902477e-06 ; 0.345592 -2.902477e-06 0.000000e+00 3.107482e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 666 + NZ_Lyso_83 O_Lyso_85 1 0.000000e+00 9.839460e-07 ; 0.315802 -9.839460e-07 0.000000e+00 5.007997e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 667 + NZ_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.354083e-05 ; 0.392920 -1.354083e-05 1.679750e-05 9.339562e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 669 + NZ_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.635611e-06 ; 0.370246 -6.635611e-06 1.014267e-03 5.055125e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 670 NZ_Lyso_83 CG_Lyso_86 1 0.000000e+00 5.177638e-06 ; 0.362669 -5.177638e-06 1.520490e-03 1.027313e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 671 - NZ_Lyso_83 CA_Lyso_87 1 0.000000e+00 1.749128e-05 ; 0.401392 -1.749128e-05 3.558025e-04 3.307002e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 676 - NZ_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.334711e-05 ; 0.392448 -1.334711e-05 5.000600e-04 8.865157e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 677 - NZ_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.649897e-06 ; 0.381983 -9.649897e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 678 - NZ_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.649897e-06 ; 0.381983 -9.649897e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 679 - NZ_Lyso_83 CA_Lyso_109 1 0.000000e+00 1.402632e-05 ; 0.394075 -1.402632e-05 8.811925e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 846 - NZ_Lyso_83 CB_Lyso_109 1 0.000000e+00 1.736610e-05 ; 0.401152 -1.736610e-05 1.650700e-04 1.838750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 847 - NZ_Lyso_83 CG2_Lyso_109 1 0.000000e+00 5.001364e-06 ; 0.361624 -5.001364e-06 9.811825e-04 4.997000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 849 + NZ_Lyso_83 CD_Lyso_86 1 0.000000e+00 5.586048e-06 ; 0.364971 -5.586048e-06 0.000000e+00 1.359088e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 672 + NZ_Lyso_83 CA_Lyso_87 1 0.000000e+00 1.470239e-05 ; 0.395624 -1.470239e-05 3.558025e-04 3.307002e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 676 + NZ_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.123688e-05 ; 0.386860 -1.123688e-05 5.000600e-04 8.865157e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 677 + NZ_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.561943e-06 ; 0.381691 -9.561943e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 678 + NZ_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.561943e-06 ; 0.381691 -9.561943e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 679 NZ_Lyso_83 CA_Lyso_112 1 4.517464e-03 2.045048e-05 ; 0.406726 2.494744e-01 1.751782e-01 4.497000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 864 NZ_Lyso_83 CB_Lyso_112 1 2.979835e-03 8.925550e-06 ; 0.379671 2.487078e-01 1.726131e-01 9.950250e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 865 NZ_Lyso_83 C_Lyso_112 1 1.381589e-03 1.940981e-06 ; 0.334663 2.458534e-01 1.633876e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 866 @@ -41066,17 +45905,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_83 CB_Lyso_115 1 1.885368e-03 3.097317e-06 ; 0.343504 2.869108e-01 3.600267e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 885 NZ_Lyso_83 OG1_Lyso_115 1 1.530023e-04 2.390806e-08 ; 0.232082 2.447889e-01 1.600749e-01 0.000000e+00 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 648 886 NZ_Lyso_83 CG2_Lyso_115 1 1.979296e-03 3.215661e-06 ; 0.342868 3.045728e-01 5.057500e-01 2.500000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 887 - NZ_Lyso_83 O_Lyso_115 1 0.000000e+00 9.465595e-07 ; 0.314784 -9.465595e-07 5.573325e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 889 - NZ_Lyso_83 CA_Lyso_118 1 0.000000e+00 2.079030e-05 ; 0.407213 -2.079030e-05 2.964000e-05 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 905 NZ_Lyso_83 CB_Lyso_118 1 1.937851e-03 1.221340e-05 ; 0.429786 7.686770e-02 6.324275e-03 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 906 NZ_Lyso_83 CG_Lyso_118 1 6.566440e-03 7.790334e-05 ; 0.477571 1.383706e-01 2.065327e-02 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 907 NZ_Lyso_83 CD1_Lyso_118 1 2.758517e-03 8.730480e-06 ; 0.383172 2.178980e-01 9.541072e-02 1.730000e-06 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 908 NZ_Lyso_83 CD2_Lyso_118 1 2.758517e-03 8.730480e-06 ; 0.383172 2.178980e-01 9.541072e-02 1.730000e-06 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 909 - NZ_Lyso_83 N_Lyso_119 1 0.000000e+00 2.540705e-06 ; 0.341780 -2.540705e-06 1.625750e-05 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 912 - NZ_Lyso_83 CB_Lyso_119 1 0.000000e+00 6.543524e-06 ; 0.369815 -6.543524e-06 1.156792e-03 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 914 - NZ_Lyso_83 NE_Lyso_119 1 0.000000e+00 1.573227e-06 ; 0.328397 -1.573227e-06 1.083035e-03 2.499000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 917 - NZ_Lyso_83 CB_Lyso_122 1 0.000000e+00 7.047767e-06 ; 0.372110 -7.047767e-06 6.869900e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 941 - NZ_Lyso_83 CG_Lyso_122 1 0.000000e+00 6.685089e-06 ; 0.370475 -6.685089e-06 9.993575e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 942 C_Lyso_83 CG_Lyso_84 1 0.000000e+00 9.221000e-06 ; 0.380538 -9.221000e-06 9.999770e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 654 C_Lyso_83 CD1_Lyso_84 1 0.000000e+00 4.445361e-06 ; 0.358090 -4.445361e-06 1.893645e-01 4.422448e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 655 C_Lyso_83 CD2_Lyso_84 1 0.000000e+00 4.445361e-06 ; 0.358090 -4.445361e-06 1.893645e-01 4.422448e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 656 @@ -41085,13 +45917,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.249258e-05 ; 0.390290 -1.249258e-05 9.991230e-01 7.960471e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 660 C_Lyso_83 CB_Lyso_85 1 0.000000e+00 3.174905e-05 ; 0.421837 -3.174905e-05 9.153245e-02 1.973975e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 661 C_Lyso_83 CG_Lyso_85 1 0.000000e+00 5.482316e-06 ; 0.364402 -5.482316e-06 1.851502e-03 1.770090e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 662 + C_Lyso_83 CD_Lyso_85 1 0.000000e+00 3.567211e-06 ; 0.351583 -3.567211e-06 0.000000e+00 2.986926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 663 + C_Lyso_83 CE_Lyso_85 1 0.000000e+00 3.228447e-06 ; 0.348671 -3.228447e-06 0.000000e+00 2.012553e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 664 + C_Lyso_83 NZ_Lyso_85 1 0.000000e+00 1.524586e-06 ; 0.327539 -1.524586e-06 0.000000e+00 1.698348e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 649 665 C_Lyso_83 C_Lyso_85 1 0.000000e+00 4.313903e-06 ; 0.357195 -4.313903e-06 5.737319e-02 3.732718e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 649 666 + C_Lyso_83 O_Lyso_85 1 0.000000e+00 5.201649e-07 ; 0.299464 -5.201649e-07 0.000000e+00 2.795124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 649 667 C_Lyso_83 N_Lyso_86 1 4.466870e-03 1.817224e-05 ; 0.399547 2.744973e-01 2.835278e-01 9.097150e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 649 668 C_Lyso_83 CA_Lyso_86 1 1.078163e-02 1.235135e-04 ; 0.474794 2.352851e-01 3.387671e-01 3.661260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 669 C_Lyso_83 CB_Lyso_86 1 6.726307e-03 4.370443e-05 ; 0.431975 2.588022e-01 2.096197e-01 5.327150e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 670 C_Lyso_83 CG_Lyso_86 1 4.029306e-03 1.261552e-05 ; 0.382483 3.217328e-01 9.104138e-01 1.864347e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 671 C_Lyso_83 CD_Lyso_86 1 1.664019e-03 2.869340e-06 ; 0.346288 2.412540e-01 9.996922e-01 9.631927e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 672 - C_Lyso_83 C_Lyso_86 1 0.000000e+00 2.918521e-06 ; 0.345751 -2.918521e-06 6.438475e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 649 673 C_Lyso_83 N_Lyso_87 1 3.010953e-03 1.296175e-05 ; 0.403329 1.748576e-01 4.167822e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 649 675 C_Lyso_83 CA_Lyso_87 1 1.090040e-02 1.451494e-04 ; 0.486850 2.046491e-01 7.393949e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 676 C_Lyso_83 CB_Lyso_87 1 1.333101e-02 1.390736e-04 ; 0.467445 3.194635e-01 6.735615e-01 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 677 @@ -41099,7 +45934,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_83 CG2_Lyso_87 1 6.567851e-03 3.267959e-05 ; 0.413183 3.299970e-01 8.249071e-01 8.075250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 679 C_Lyso_83 CA_Lyso_112 1 1.219424e-02 1.601146e-04 ; 0.485713 2.321765e-01 1.255804e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 864 C_Lyso_83 CB_Lyso_112 1 6.727299e-03 5.039886e-05 ; 0.442347 2.244919e-01 1.083184e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 865 - C_Lyso_83 OG1_Lyso_115 1 0.000000e+00 1.565088e-06 ; 0.328255 -1.565088e-06 1.275925e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 649 886 C_Lyso_83 CG2_Lyso_115 1 1.075728e-03 3.203274e-06 ; 0.379299 9.031304e-02 8.191682e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 887 C_Lyso_83 CB_Lyso_118 1 4.747334e-03 4.767833e-05 ; 0.464492 1.181731e-01 1.400228e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 906 C_Lyso_83 CG_Lyso_118 1 1.199711e-02 1.427229e-04 ; 0.477789 2.521158e-01 1.843121e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 907 @@ -41114,6 +45948,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 O_Lyso_84 1 0.000000e+00 8.151533e-06 ; 0.376649 -8.151533e-06 9.999428e-01 9.005088e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 658 O_Lyso_83 N_Lyso_85 1 0.000000e+00 4.890325e-06 ; 0.360948 -4.890325e-06 7.702246e-01 6.696884e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 659 O_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.500284e-05 ; 0.396291 -1.500284e-05 4.717872e-01 5.206995e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 660 + O_Lyso_83 CB_Lyso_85 1 0.000000e+00 2.419708e-06 ; 0.340393 -2.419708e-06 0.000000e+00 2.085925e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 661 + O_Lyso_83 CG_Lyso_85 1 0.000000e+00 4.062880e-06 ; 0.355415 -4.062880e-06 0.000000e+00 2.144169e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 662 + O_Lyso_83 CD_Lyso_85 1 0.000000e+00 2.996340e-06 ; 0.346510 -2.996340e-06 0.000000e+00 6.872957e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 663 + O_Lyso_83 CE_Lyso_85 1 0.000000e+00 2.267648e-06 ; 0.338557 -2.267648e-06 0.000000e+00 4.964543e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 664 + O_Lyso_83 NZ_Lyso_85 1 0.000000e+00 3.389431e-06 ; 0.350088 -3.389431e-06 0.000000e+00 3.507509e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 650 665 O_Lyso_83 C_Lyso_85 1 0.000000e+00 2.388703e-06 ; 0.340027 -2.388703e-06 4.310693e-02 2.530670e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 650 666 O_Lyso_83 O_Lyso_85 1 0.000000e+00 5.611931e-06 ; 0.365112 -5.611931e-06 4.795872e-03 9.732309e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 667 O_Lyso_83 N_Lyso_86 1 1.278296e-03 1.788565e-06 ; 0.334435 2.284012e-01 2.512496e-01 3.100007e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 668 @@ -41122,7 +45961,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 CG_Lyso_86 1 1.313828e-03 1.555534e-06 ; 0.325255 2.774198e-01 8.019621e-01 3.852692e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 650 671 O_Lyso_83 CD_Lyso_86 1 9.475788e-04 9.846957e-07 ; 0.318259 2.279652e-01 9.390751e-01 1.168426e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 650 672 O_Lyso_83 C_Lyso_86 1 1.905936e-03 4.950258e-06 ; 0.370755 1.834547e-01 4.917625e-02 1.750000e-08 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 650 673 - O_Lyso_83 O_Lyso_86 1 0.000000e+00 3.107498e-06 ; 0.347564 -3.107498e-06 1.139770e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 674 + O_Lyso_83 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 674 O_Lyso_83 N_Lyso_87 1 1.151714e-03 1.171839e-06 ; 0.317142 2.829834e-01 3.338210e-01 1.575500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 675 O_Lyso_83 CA_Lyso_87 1 6.342069e-03 3.324608e-05 ; 0.416791 3.024554e-01 4.855580e-01 2.497750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 676 O_Lyso_83 CB_Lyso_87 1 3.586370e-03 9.542182e-06 ; 0.372248 3.369787e-01 9.435191e-01 3.583000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 677 @@ -41162,28 +46001,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 855 O_Lyso_83 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 862 O_Lyso_83 CA_Lyso_112 1 2.631037e-03 2.046093e-05 ; 0.445109 8.458015e-02 7.336070e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 864 - O_Lyso_83 O_Lyso_112 1 0.000000e+00 3.078222e-06 ; 0.347290 -3.078222e-06 1.214912e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 867 + O_Lyso_83 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 867 O_Lyso_83 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 871 O_Lyso_83 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 882 - O_Lyso_83 CB_Lyso_115 1 0.000000e+00 4.343839e-06 ; 0.357401 -4.343839e-06 1.067620e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 885 O_Lyso_83 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 889 O_Lyso_83 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 894 O_Lyso_83 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 897 O_Lyso_83 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 903 - O_Lyso_83 CA_Lyso_118 1 0.000000e+00 4.745160e-06 ; 0.360043 -4.745160e-06 5.673825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 905 O_Lyso_83 CB_Lyso_118 1 3.590411e-03 1.399459e-05 ; 0.396707 2.302864e-01 1.210950e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 906 O_Lyso_83 CG_Lyso_118 1 5.084982e-03 2.343937e-05 ; 0.407952 2.757865e-01 2.906495e-01 7.875000e-07 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 907 O_Lyso_83 CD1_Lyso_118 1 1.569880e-03 2.540579e-06 ; 0.342645 2.425158e-01 1.532243e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 650 908 O_Lyso_83 CD2_Lyso_118 1 1.569880e-03 2.540579e-06 ; 0.342645 2.425158e-01 1.532243e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 650 909 O_Lyso_83 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 911 - O_Lyso_83 CG_Lyso_119 1 0.000000e+00 3.578670e-06 ; 0.351677 -3.578670e-06 9.022500e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 915 - O_Lyso_83 NH1_Lyso_119 1 0.000000e+00 4.969652e-07 ; 0.298328 -4.969652e-07 1.142417e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 919 - O_Lyso_83 NH2_Lyso_119 1 0.000000e+00 4.969652e-07 ; 0.298328 -4.969652e-07 1.142417e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 920 O_Lyso_83 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 922 O_Lyso_83 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 930 O_Lyso_83 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 938 O_Lyso_83 OE1_Lyso_122 1 4.275339e-03 1.894495e-05 ; 0.405279 2.412057e-01 1.494098e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 944 - O_Lyso_83 NE2_Lyso_122 1 0.000000e+00 9.834403e-07 ; 0.315788 -9.834403e-07 4.162300e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 650 945 O_Lyso_83 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 947 O_Lyso_83 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 953 O_Lyso_83 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 956 @@ -41242,26 +46075,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_84 CA_Lyso_85 1 0.000000e+00 4.300985e-06 ; 0.357106 -4.300985e-06 9.999998e-01 9.999430e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 660 N_Lyso_84 CB_Lyso_85 1 0.000000e+00 4.831810e-06 ; 0.360586 -4.831810e-06 6.510834e-01 2.015990e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 661 N_Lyso_84 CG_Lyso_85 1 0.000000e+00 2.095006e-06 ; 0.336330 -2.095006e-06 4.962477e-03 1.089140e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 662 + N_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.325887e-06 ; 0.357278 -4.325887e-06 0.000000e+00 4.580225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 663 + N_Lyso_84 CE_Lyso_85 1 0.000000e+00 3.750111e-06 ; 0.353051 -3.750111e-06 0.000000e+00 1.643802e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 664 + N_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.635712e-06 ; 0.329465 -1.635712e-06 0.000000e+00 2.514168e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 651 665 N_Lyso_84 C_Lyso_85 1 0.000000e+00 2.601676e-06 ; 0.342456 -2.601676e-06 4.250716e-02 4.557024e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 651 666 + N_Lyso_84 O_Lyso_85 1 0.000000e+00 2.421281e-07 ; 0.280977 -2.421281e-07 0.000000e+00 1.864971e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 651 667 N_Lyso_84 N_Lyso_86 1 2.604535e-03 9.754171e-06 ; 0.394073 1.738641e-01 4.088908e-02 2.975000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 651 668 N_Lyso_84 CA_Lyso_86 1 5.468599e-03 6.280601e-05 ; 0.474993 1.190395e-01 1.423767e-02 1.440925e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 669 - N_Lyso_84 CB_Lyso_86 1 0.000000e+00 3.304116e-06 ; 0.349345 -3.304116e-06 1.247122e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 670 N_Lyso_84 CG_Lyso_86 1 6.201766e-03 3.448642e-05 ; 0.420910 2.788192e-01 3.081158e-01 1.128775e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 671 N_Lyso_84 CD_Lyso_86 1 2.738984e-03 6.353457e-06 ; 0.363834 2.951949e-01 9.974336e-01 3.403675e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 672 - N_Lyso_84 N_Lyso_87 1 0.000000e+00 1.561108e-06 ; 0.328186 -1.561108e-06 8.557500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 651 675 - N_Lyso_84 CA_Lyso_87 1 0.000000e+00 7.592343e-06 ; 0.374425 -7.592343e-06 1.419457e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 676 N_Lyso_84 CB_Lyso_87 1 1.005702e-02 9.965783e-05 ; 0.463454 2.537272e-01 1.901169e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 677 N_Lyso_84 CG1_Lyso_87 1 2.962577e-03 1.528670e-05 ; 0.415694 1.435376e-01 2.281230e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 678 N_Lyso_84 CG2_Lyso_87 1 2.962577e-03 1.528670e-05 ; 0.415694 1.435376e-01 2.281230e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 679 N_Lyso_84 CA_Lyso_112 1 7.046553e-03 7.392323e-05 ; 0.467880 1.679239e-01 3.647245e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 864 N_Lyso_84 CB_Lyso_112 1 4.323791e-03 2.313507e-05 ; 0.418216 2.020220e-01 7.029450e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 865 - N_Lyso_84 CB_Lyso_115 1 0.000000e+00 8.304910e-06 ; 0.377234 -8.304910e-06 7.670775e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 885 - N_Lyso_84 OG1_Lyso_115 1 0.000000e+00 7.828035e-07 ; 0.309840 -7.828035e-07 4.405725e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 651 886 N_Lyso_84 CD1_Lyso_118 1 2.131142e-03 8.899102e-06 ; 0.401288 1.275905e-01 1.678418e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 908 N_Lyso_84 CD2_Lyso_118 1 2.131142e-03 8.899102e-06 ; 0.401288 1.275905e-01 1.678418e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 909 CA_Lyso_84 CB_Lyso_85 1 0.000000e+00 5.440864e-05 ; 0.441204 -5.440864e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 661 CA_Lyso_84 CG_Lyso_85 1 0.000000e+00 2.964315e-04 ; 0.508152 -2.964315e-04 8.611835e-02 8.828626e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 662 - CA_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.421362e-05 ; 0.424473 -3.421362e-05 5.095825e-04 2.914877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 663 + CA_Lyso_84 CD_Lyso_85 1 0.000000e+00 2.915931e-05 ; 0.418856 -2.915931e-05 5.095825e-04 2.914877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 663 + CA_Lyso_84 CE_Lyso_85 1 0.000000e+00 2.172765e-05 ; 0.408712 -2.172765e-05 0.000000e+00 7.501926e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 664 + CA_Lyso_84 NZ_Lyso_85 1 0.000000e+00 8.176064e-06 ; 0.376743 -8.176064e-06 0.000000e+00 3.403822e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 652 665 CA_Lyso_84 C_Lyso_85 1 0.000000e+00 9.912556e-06 ; 0.382838 -9.912556e-06 9.999916e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 652 666 CA_Lyso_84 O_Lyso_85 1 0.000000e+00 3.881140e-05 ; 0.428957 -3.881140e-05 1.925633e-01 8.268262e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 652 667 CA_Lyso_84 N_Lyso_86 1 0.000000e+00 1.807388e-06 ; 0.332216 -1.807388e-06 9.999861e-01 3.238551e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 652 668 @@ -41279,11 +46113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_84 N_Lyso_88 1 1.239028e-02 1.161472e-04 ; 0.459185 3.304408e-01 8.319818e-01 2.414250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 652 682 CA_Lyso_84 CA_Lyso_88 1 3.435558e-02 8.746545e-04 ; 0.542384 3.373634e-01 9.505313e-01 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 683 CA_Lyso_84 CB_Lyso_88 1 1.943939e-02 2.788976e-04 ; 0.492940 3.387352e-01 9.759549e-01 3.026750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 684 - CA_Lyso_84 CA_Lyso_108 1 0.000000e+00 7.761688e-05 ; 0.454461 -7.761688e-05 4.323800e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 837 - CA_Lyso_84 CB_Lyso_108 1 0.000000e+00 3.837123e-05 ; 0.428549 -3.837123e-05 3.740700e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 838 - CA_Lyso_84 CB_Lyso_111 1 0.000000e+00 8.130525e-05 ; 0.456222 -8.130525e-05 2.992275e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 858 - CA_Lyso_84 CG1_Lyso_111 1 0.000000e+00 2.706793e-05 ; 0.416266 -2.706793e-05 5.754850e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 859 - CA_Lyso_84 CG2_Lyso_111 1 0.000000e+00 2.706793e-05 ; 0.416266 -2.706793e-05 5.754850e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 860 CA_Lyso_84 CA_Lyso_112 1 3.072442e-02 7.868771e-04 ; 0.542922 2.999166e-01 4.624069e-01 2.499000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 864 CA_Lyso_84 CB_Lyso_112 1 1.564022e-02 2.245539e-04 ; 0.492999 2.723360e-01 2.719779e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 865 CA_Lyso_84 CG2_Lyso_115 1 3.444395e-03 3.118722e-05 ; 0.456538 9.510190e-02 8.982422e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 887 @@ -41294,38 +46123,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_84 CA_Lyso_85 1 0.000000e+00 2.879701e-05 ; 0.418420 -2.879701e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 660 CB_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.570527e-05 ; 0.414478 -2.570527e-05 8.246769e-01 5.288926e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 661 CB_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.328513e-05 ; 0.392296 -1.328513e-05 3.243912e-03 1.616559e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 662 + CB_Lyso_84 CD_Lyso_85 1 0.000000e+00 9.413930e-06 ; 0.381195 -9.413930e-06 0.000000e+00 3.164245e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 663 + CB_Lyso_84 CE_Lyso_85 1 0.000000e+00 8.459410e-06 ; 0.377814 -8.459410e-06 0.000000e+00 1.653437e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 664 + CB_Lyso_84 NZ_Lyso_85 1 0.000000e+00 6.732855e-06 ; 0.370695 -6.732855e-06 0.000000e+00 1.082297e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 653 665 CB_Lyso_84 C_Lyso_85 1 0.000000e+00 7.972702e-05 ; 0.455478 -7.972702e-05 4.701510e-02 5.639074e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 666 + CB_Lyso_84 O_Lyso_85 1 0.000000e+00 1.933498e-06 ; 0.334089 -1.933498e-06 0.000000e+00 2.568972e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 653 667 + CB_Lyso_84 N_Lyso_86 1 0.000000e+00 1.307460e-06 ; 0.323372 -1.307460e-06 0.000000e+00 1.010803e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 668 + CB_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.828268e-05 ; 0.402875 -1.828268e-05 0.000000e+00 4.297920e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 669 + CB_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.482139e-06 ; 0.364401 -5.482139e-06 0.000000e+00 1.103956e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 653 671 CB_Lyso_84 CD_Lyso_86 1 0.000000e+00 4.050843e-05 ; 0.430489 -4.050843e-05 1.740283e-01 1.223138e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 653 672 CB_Lyso_84 CA_Lyso_87 1 1.970347e-02 4.356813e-04 ; 0.529791 2.227699e-01 1.047880e-01 5.000000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 676 CB_Lyso_84 CB_Lyso_87 1 1.893185e-02 2.708511e-04 ; 0.492708 3.308229e-01 8.381215e-01 1.742750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 677 CB_Lyso_84 CG1_Lyso_87 1 4.583696e-03 2.787405e-05 ; 0.427232 1.884393e-01 5.412672e-02 5.892100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 678 CB_Lyso_84 CG2_Lyso_87 1 4.583696e-03 2.787405e-05 ; 0.427232 1.884393e-01 5.412672e-02 5.892100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 679 - CB_Lyso_84 N_Lyso_88 1 0.000000e+00 6.971538e-06 ; 0.371773 -6.971538e-06 4.087500e-06 1.572000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 682 CB_Lyso_84 CA_Lyso_88 1 1.553642e-02 3.654704e-04 ; 0.535283 1.651162e-01 3.455418e-02 1.943750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 683 CB_Lyso_84 CB_Lyso_88 1 1.635658e-02 2.205055e-04 ; 0.487852 3.033233e-01 4.937347e-01 4.395500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 684 - CB_Lyso_84 CG_Lyso_88 1 0.000000e+00 8.398863e-06 ; 0.377588 -8.398863e-06 1.707375e-04 5.307500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 685 - CB_Lyso_84 CD1_Lyso_88 1 0.000000e+00 7.766898e-06 ; 0.375135 -7.766898e-06 3.279625e-04 3.070250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 686 - CB_Lyso_84 CD2_Lyso_88 1 0.000000e+00 7.766898e-06 ; 0.375135 -7.766898e-06 3.279625e-04 3.070250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 687 - CB_Lyso_84 CB_Lyso_103 1 0.000000e+00 5.645223e-05 ; 0.442561 -5.645223e-05 9.080000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 799 CB_Lyso_84 CG1_Lyso_103 1 7.489620e-03 1.050780e-04 ; 0.491106 1.334589e-01 1.879066e-02 8.267500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 800 CB_Lyso_84 CG2_Lyso_103 1 7.489620e-03 1.050780e-04 ; 0.491106 1.334589e-01 1.879066e-02 8.267500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 801 CB_Lyso_84 CA_Lyso_108 1 1.781228e-02 3.587729e-04 ; 0.521615 2.210849e-01 1.014449e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 837 CB_Lyso_84 CB_Lyso_108 1 1.040023e-02 1.292505e-04 ; 0.481280 2.092155e-01 8.073049e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 838 CB_Lyso_84 CG_Lyso_108 1 1.229233e-02 1.778132e-04 ; 0.493615 2.124441e-01 8.590516e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 839 - CB_Lyso_84 CD_Lyso_108 1 0.000000e+00 6.997662e-06 ; 0.371888 -6.997662e-06 7.259350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 840 - CB_Lyso_84 OE1_Lyso_108 1 0.000000e+00 2.762588e-06 ; 0.344173 -2.762588e-06 1.546000e-05 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 653 841 - CB_Lyso_84 OE2_Lyso_108 1 0.000000e+00 2.762588e-06 ; 0.344173 -2.762588e-06 1.546000e-05 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 653 842 CB_Lyso_84 O_Lyso_108 1 1.768636e-03 8.516158e-06 ; 0.410930 9.182761e-02 8.433935e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 653 844 - CB_Lyso_84 CA_Lyso_111 1 0.000000e+00 4.198968e-05 ; 0.431779 -4.198968e-05 1.777375e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 857 CB_Lyso_84 CB_Lyso_111 1 1.787657e-02 3.955163e-04 ; 0.529842 2.019965e-01 7.026004e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 858 CB_Lyso_84 CG1_Lyso_111 1 5.398456e-03 6.351076e-05 ; 0.476903 1.147180e-01 1.310162e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 859 CB_Lyso_84 CG2_Lyso_111 1 5.398456e-03 6.351076e-05 ; 0.476903 1.147180e-01 1.310162e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 860 - CB_Lyso_84 C_Lyso_111 1 0.000000e+00 1.137356e-05 ; 0.387250 -1.137356e-05 7.905000e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 861 CB_Lyso_84 N_Lyso_112 1 2.034086e-03 1.321393e-05 ; 0.431960 7.827924e-02 6.498407e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 863 CB_Lyso_84 CA_Lyso_112 1 1.873992e-02 2.923638e-04 ; 0.499873 3.002976e-01 4.658094e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 864 CB_Lyso_84 CB_Lyso_112 1 8.357727e-03 6.222336e-05 ; 0.441887 2.806486e-01 3.191552e-01 1.500000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 865 - CB_Lyso_84 C_Lyso_112 1 0.000000e+00 1.060668e-05 ; 0.385004 -1.060668e-05 1.745500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 866 - CB_Lyso_84 CA_Lyso_115 1 0.000000e+00 3.363054e-05 ; 0.423865 -3.363054e-05 9.916500e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 884 CB_Lyso_84 CG_Lyso_118 1 1.435520e-02 3.002758e-04 ; 0.524910 1.715688e-01 3.912235e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 907 CB_Lyso_84 CD1_Lyso_118 1 9.760034e-03 1.000239e-04 ; 0.466060 2.380886e-01 1.407115e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 908 CB_Lyso_84 CD2_Lyso_118 1 9.760034e-03 1.000239e-04 ; 0.466060 2.380886e-01 1.407115e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 909 @@ -41333,13 +46157,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 N_Lyso_85 1 0.000000e+00 8.267282e-05 ; 0.456857 -8.267282e-05 9.999996e-01 9.999893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 659 CG_Lyso_84 CA_Lyso_85 1 0.000000e+00 3.339281e-04 ; 0.513221 -3.339281e-04 9.978147e-01 9.925074e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 660 CG_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.261980e-05 ; 0.410085 -2.261980e-05 5.095712e-03 2.212829e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 661 - CG_Lyso_84 CG_Lyso_85 1 0.000000e+00 5.213378e-05 ; 0.439636 -5.213378e-05 1.665250e-05 9.952570e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 662 - CG_Lyso_84 C_Lyso_85 1 0.000000e+00 1.831008e-05 ; 0.402925 -1.831008e-05 1.398625e-04 2.483466e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 666 + CG_Lyso_84 CG_Lyso_85 1 0.000000e+00 3.044431e-05 ; 0.420364 -3.044431e-05 1.665250e-05 9.952570e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 662 + CG_Lyso_84 CD_Lyso_85 1 0.000000e+00 1.865632e-05 ; 0.403554 -1.865632e-05 0.000000e+00 2.277115e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 663 + CG_Lyso_84 CE_Lyso_85 1 0.000000e+00 1.866480e-05 ; 0.403570 -1.866480e-05 0.000000e+00 1.648582e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 664 + CG_Lyso_84 NZ_Lyso_85 1 0.000000e+00 8.812037e-06 ; 0.379102 -8.812037e-06 0.000000e+00 1.029956e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 654 665 + CG_Lyso_84 C_Lyso_85 1 0.000000e+00 1.365718e-05 ; 0.393200 -1.365718e-05 1.398625e-04 2.483466e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 666 + CG_Lyso_84 O_Lyso_85 1 0.000000e+00 6.098793e-06 ; 0.367652 -6.098793e-06 0.000000e+00 1.865895e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 667 + CG_Lyso_84 N_Lyso_86 1 0.000000e+00 4.712616e-06 ; 0.359836 -4.712616e-06 0.000000e+00 4.909735e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 668 + CG_Lyso_84 CA_Lyso_86 1 0.000000e+00 5.062140e-05 ; 0.438559 -5.062140e-05 0.000000e+00 1.127976e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 669 + CG_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.016968e-05 ; 0.383656 -1.016968e-05 0.000000e+00 8.963357e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 670 + CG_Lyso_84 CG_Lyso_86 1 0.000000e+00 1.715941e-05 ; 0.400752 -1.715941e-05 0.000000e+00 2.825942e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 671 + CG_Lyso_84 CD_Lyso_86 1 0.000000e+00 2.553327e-05 ; 0.414247 -2.553327e-05 0.000000e+00 1.004078e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 672 CG_Lyso_84 CA_Lyso_87 1 2.336126e-02 6.734378e-04 ; 0.553733 2.025979e-01 7.107788e-02 5.353125e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 676 CG_Lyso_84 CB_Lyso_87 1 2.125368e-02 4.037596e-04 ; 0.516553 2.796955e-01 6.310845e-01 2.901885e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 677 CG_Lyso_84 CG1_Lyso_87 1 5.715763e-03 5.453495e-05 ; 0.460539 1.497661e-01 8.396430e-02 4.704395e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 678 CG_Lyso_84 CG2_Lyso_87 1 5.715763e-03 5.453495e-05 ; 0.460539 1.497661e-01 8.396430e-02 4.704395e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 679 - CG_Lyso_84 C_Lyso_87 1 0.000000e+00 1.672190e-05 ; 0.399890 -1.672190e-05 2.289125e-04 7.100000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 680 CG_Lyso_84 N_Lyso_88 1 5.370774e-03 5.720732e-05 ; 0.469068 1.260556e-01 1.629569e-02 2.482500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 682 CG_Lyso_84 CA_Lyso_88 1 1.765708e-02 4.042737e-04 ; 0.532876 1.927979e-01 5.886219e-02 7.391750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 683 CG_Lyso_84 CB_Lyso_88 1 8.710229e-03 9.151005e-05 ; 0.467994 2.072671e-01 7.775974e-02 1.361825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 684 @@ -41355,7 +46187,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 CD_Lyso_108 1 9.355578e-03 1.238390e-04 ; 0.486367 1.766947e-01 4.317800e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 840 CG_Lyso_84 C_Lyso_108 1 1.172284e-02 1.102967e-04 ; 0.459468 3.114894e-01 5.777470e-01 2.476250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 843 CG_Lyso_84 O_Lyso_108 1 4.474620e-03 1.526879e-05 ; 0.388009 3.278292e-01 7.912053e-01 2.501000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 844 - CG_Lyso_84 N_Lyso_109 1 0.000000e+00 1.072884e-05 ; 0.385371 -1.072884e-05 9.454250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 845 CG_Lyso_84 CA_Lyso_109 1 2.323329e-02 7.695507e-04 ; 0.566702 1.753575e-01 4.208109e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 846 CG_Lyso_84 CA_Lyso_111 1 2.670348e-02 5.350537e-04 ; 0.521161 3.331796e-01 8.770050e-01 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 857 CG_Lyso_84 CB_Lyso_111 1 1.326586e-02 1.297301e-04 ; 0.462435 3.391329e-01 9.834526e-01 4.202000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 858 @@ -41367,15 +46198,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 CA_Lyso_112 1 6.187581e-03 2.821674e-05 ; 0.407222 3.392149e-01 9.850054e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 864 CG_Lyso_84 CB_Lyso_112 1 4.275333e-03 1.353542e-05 ; 0.383192 3.376044e-01 9.549494e-01 7.503500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 865 CG_Lyso_84 C_Lyso_112 1 1.065020e-02 1.481548e-04 ; 0.490410 1.913992e-01 5.729904e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 866 - CG_Lyso_84 O_Lyso_112 1 0.000000e+00 5.009755e-06 ; 0.361675 -5.009755e-06 3.739975e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 867 - CG_Lyso_84 CA_Lyso_114 1 0.000000e+00 1.113636e-04 ; 0.468341 -1.113636e-04 1.490000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 873 - CG_Lyso_84 C_Lyso_114 1 0.000000e+00 2.134581e-05 ; 0.408109 -2.134581e-05 2.254500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 881 - CG_Lyso_84 N_Lyso_115 1 0.000000e+00 8.051357e-06 ; 0.376261 -8.051357e-06 9.548750e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 883 CG_Lyso_84 CA_Lyso_115 1 5.181705e-03 4.707225e-05 ; 0.456789 1.426003e-01 2.240456e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 884 CG_Lyso_84 CB_Lyso_115 1 3.351408e-03 1.976478e-05 ; 0.425054 1.420701e-01 2.217711e-02 8.052500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 885 CG_Lyso_84 OG1_Lyso_115 1 6.635395e-04 8.523629e-07 ; 0.329706 1.291365e-01 1.729098e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 654 886 CG_Lyso_84 CG2_Lyso_115 1 2.099981e-03 7.590429e-06 ; 0.391750 1.452460e-01 2.357472e-02 2.195000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 887 - CG_Lyso_84 C_Lyso_115 1 0.000000e+00 1.475622e-05 ; 0.395744 -1.475622e-05 6.131875e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 888 CG_Lyso_84 CB_Lyso_118 1 8.986124e-03 1.229557e-04 ; 0.489061 1.641860e-01 3.394122e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 906 CG_Lyso_84 CG_Lyso_118 1 2.596211e-02 5.045053e-04 ; 0.518507 3.340059e-01 8.910607e-01 2.511250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 907 CG_Lyso_84 CD1_Lyso_118 1 8.767890e-03 5.701271e-05 ; 0.432029 3.370998e-01 9.457218e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 908 @@ -41384,15 +46210,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 O_Lyso_84 1 0.000000e+00 2.389744e-06 ; 0.340039 -2.389744e-06 7.245759e-02 1.742356e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 658 CD1_Lyso_84 N_Lyso_85 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 2.659904e-02 3.226615e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 659 CD1_Lyso_84 CA_Lyso_85 1 0.000000e+00 1.892785e-05 ; 0.404041 -1.892785e-05 4.152857e-03 2.924793e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 660 + CD1_Lyso_84 CB_Lyso_85 1 0.000000e+00 6.278897e-06 ; 0.368545 -6.278897e-06 0.000000e+00 2.289683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 661 + CD1_Lyso_84 CG_Lyso_85 1 0.000000e+00 7.666803e-06 ; 0.374729 -7.666803e-06 0.000000e+00 3.035212e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 662 + CD1_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.900929e-06 ; 0.361013 -4.900929e-06 0.000000e+00 8.632642e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 663 + CD1_Lyso_84 CE_Lyso_85 1 0.000000e+00 7.690531e-06 ; 0.374826 -7.690531e-06 0.000000e+00 9.086225e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 664 + CD1_Lyso_84 NZ_Lyso_85 1 0.000000e+00 5.664426e-06 ; 0.365395 -5.664426e-06 0.000000e+00 5.300680e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 655 665 + CD1_Lyso_84 C_Lyso_85 1 0.000000e+00 3.461688e-06 ; 0.350704 -3.461688e-06 0.000000e+00 2.882214e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 666 + CD1_Lyso_84 O_Lyso_85 1 0.000000e+00 2.848015e-06 ; 0.345047 -2.848015e-06 0.000000e+00 7.031066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 667 + CD1_Lyso_84 N_Lyso_86 1 0.000000e+00 9.450729e-07 ; 0.314743 -9.450729e-07 0.000000e+00 6.335042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 668 + CD1_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.248332e-05 ; 0.390266 -1.248332e-05 0.000000e+00 1.738020e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 669 + CD1_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.037592e-05 ; 0.384299 -1.037592e-05 0.000000e+00 1.688300e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 670 + CD1_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.027382e-06 ; 0.361781 -5.027382e-06 0.000000e+00 8.339635e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 671 + CD1_Lyso_84 CD_Lyso_86 1 0.000000e+00 7.324053e-06 ; 0.373304 -7.324053e-06 0.000000e+00 1.952149e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 672 CD1_Lyso_84 CA_Lyso_87 1 1.118532e-02 1.673224e-04 ; 0.496384 1.869316e-01 5.257888e-02 1.741700e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 676 CD1_Lyso_84 CB_Lyso_87 1 3.225780e-03 1.261219e-05 ; 0.396911 2.062619e-01 7.627012e-02 1.162632e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 677 CD1_Lyso_84 CG1_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 678 CD1_Lyso_84 CG2_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 679 - CD1_Lyso_84 C_Lyso_87 1 0.000000e+00 5.483286e-06 ; 0.364407 -5.483286e-06 5.051425e-04 2.446000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 680 CD1_Lyso_84 N_Lyso_88 1 1.566815e-03 8.315765e-06 ; 0.417652 7.380286e-02 5.962082e-03 2.496750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 682 CD1_Lyso_84 CA_Lyso_88 1 5.099851e-03 6.566537e-05 ; 0.484131 9.901901e-02 9.685647e-03 7.525250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 683 CD1_Lyso_84 CB_Lyso_88 1 4.674634e-03 3.569578e-05 ; 0.443757 1.530447e-01 2.739176e-02 1.180575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 684 - CD1_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.295841e-06 ; 0.363352 -5.295841e-06 6.547975e-04 8.433750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 685 CD1_Lyso_84 CB_Lyso_99 1 3.117460e-03 2.296995e-05 ; 0.441123 1.057747e-01 1.103026e-02 1.000225e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 770 CD1_Lyso_84 CA_Lyso_103 1 1.083203e-02 2.197316e-04 ; 0.522232 1.334957e-01 1.880395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 798 CD1_Lyso_84 CB_Lyso_103 1 1.432102e-02 1.716980e-04 ; 0.478408 2.986224e-01 4.510332e-01 4.999250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 799 @@ -41409,7 +46245,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 O_Lyso_108 1 1.340460e-03 1.349192e-06 ; 0.316570 3.329462e-01 8.730748e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 844 CD1_Lyso_84 N_Lyso_109 1 2.003837e-03 1.414280e-05 ; 0.437971 7.097892e-02 5.646747e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 845 CD1_Lyso_84 CA_Lyso_109 1 1.549260e-02 2.965365e-04 ; 0.517201 2.023533e-01 7.074411e-02 8.125000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 846 - CD1_Lyso_84 N_Lyso_111 1 0.000000e+00 3.117923e-06 ; 0.347661 -3.117923e-06 5.890800e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 856 CD1_Lyso_84 CA_Lyso_111 1 1.158080e-02 1.002879e-04 ; 0.453160 3.343248e-01 8.965455e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 857 CD1_Lyso_84 CB_Lyso_111 1 4.592921e-03 1.556891e-05 ; 0.387580 3.387349e-01 9.759493e-01 5.907000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 858 CD1_Lyso_84 CG1_Lyso_111 1 2.152490e-03 3.451979e-06 ; 0.342127 3.355476e-01 9.178920e-01 6.308500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 859 @@ -41420,9 +46255,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 CA_Lyso_112 1 2.917242e-03 6.297549e-06 ; 0.359501 3.378417e-01 9.593193e-01 6.360500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 864 CD1_Lyso_84 CB_Lyso_112 1 3.467930e-03 9.009798e-06 ; 0.370772 3.337072e-01 8.859547e-01 9.840750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 865 CD1_Lyso_84 C_Lyso_112 1 2.720835e-03 2.006262e-05 ; 0.441178 9.224797e-02 8.502432e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 866 - CD1_Lyso_84 CA_Lyso_114 1 0.000000e+00 2.757756e-05 ; 0.416914 -2.757756e-05 5.000725e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 873 - CD1_Lyso_84 C_Lyso_114 1 0.000000e+00 5.304581e-06 ; 0.363402 -5.304581e-06 6.469225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 881 - CD1_Lyso_84 O_Lyso_114 1 0.000000e+00 3.178225e-06 ; 0.348216 -3.178225e-06 9.900000e-07 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 882 CD1_Lyso_84 N_Lyso_115 1 1.227609e-03 5.057194e-06 ; 0.400382 7.449900e-02 6.042485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 883 CD1_Lyso_84 CA_Lyso_115 1 1.464861e-03 3.589666e-06 ; 0.367178 1.494441e-01 2.555818e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 884 CD1_Lyso_84 CB_Lyso_115 1 1.722278e-03 5.028553e-06 ; 0.378056 1.474699e-01 2.460546e-02 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 885 @@ -41434,23 +46266,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 CB_Lyso_118 1 5.233788e-03 2.383248e-05 ; 0.407123 2.873446e-01 3.630447e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 906 CD1_Lyso_84 CG_Lyso_118 1 5.819421e-03 2.518793e-05 ; 0.403694 3.361299e-01 9.282342e-01 4.671750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 907 CD1_Lyso_84 CD1_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 908 - CD1_Lyso_84 CD2_Lyso_118 1 1.170419e-03 1.544704e-06 ; 0.331195 2.217060e-01 1.026645e-01 1.934750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 909 - CD1_Lyso_84 N_Lyso_119 1 0.000000e+00 3.342851e-06 ; 0.349685 -3.342851e-06 3.444875e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 912 - CD1_Lyso_84 CA_Lyso_119 1 0.000000e+00 2.510078e-05 ; 0.413657 -2.510078e-05 9.896850e-04 1.232500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 913 - CD1_Lyso_84 CG_Lyso_119 1 0.000000e+00 1.610406e-05 ; 0.398637 -1.610406e-05 1.066400e-04 9.407500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 915 + CD1_Lyso_84 CD2_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 909 CD2_Lyso_84 C_Lyso_84 1 0.000000e+00 1.579407e-05 ; 0.397992 -1.579407e-05 9.999449e-01 9.984154e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 657 CD2_Lyso_84 O_Lyso_84 1 0.000000e+00 2.389744e-06 ; 0.340039 -2.389744e-06 7.245759e-02 1.742356e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 658 CD2_Lyso_84 N_Lyso_85 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 8.789112e-03 5.361046e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 659 CD2_Lyso_84 CA_Lyso_85 1 0.000000e+00 1.892785e-05 ; 0.404041 -1.892785e-05 4.152857e-03 2.924793e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 660 + CD2_Lyso_84 CB_Lyso_85 1 0.000000e+00 6.278897e-06 ; 0.368545 -6.278897e-06 0.000000e+00 2.289683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 661 + CD2_Lyso_84 CG_Lyso_85 1 0.000000e+00 7.666803e-06 ; 0.374729 -7.666803e-06 0.000000e+00 3.035212e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 662 + CD2_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.900929e-06 ; 0.361013 -4.900929e-06 0.000000e+00 8.632642e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 663 + CD2_Lyso_84 CE_Lyso_85 1 0.000000e+00 7.690531e-06 ; 0.374826 -7.690531e-06 0.000000e+00 9.086225e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 664 + CD2_Lyso_84 NZ_Lyso_85 1 0.000000e+00 5.664426e-06 ; 0.365395 -5.664426e-06 0.000000e+00 5.300680e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 656 665 + CD2_Lyso_84 C_Lyso_85 1 0.000000e+00 3.461688e-06 ; 0.350704 -3.461688e-06 0.000000e+00 2.882214e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 666 + CD2_Lyso_84 O_Lyso_85 1 0.000000e+00 2.848015e-06 ; 0.345047 -2.848015e-06 0.000000e+00 7.031066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 667 + CD2_Lyso_84 N_Lyso_86 1 0.000000e+00 9.450729e-07 ; 0.314743 -9.450729e-07 0.000000e+00 6.335042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 668 + CD2_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.248332e-05 ; 0.390266 -1.248332e-05 0.000000e+00 1.738020e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 669 + CD2_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.037592e-05 ; 0.384299 -1.037592e-05 0.000000e+00 1.688300e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 670 + CD2_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.027382e-06 ; 0.361781 -5.027382e-06 0.000000e+00 8.339635e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 671 + CD2_Lyso_84 CD_Lyso_86 1 0.000000e+00 7.324053e-06 ; 0.373304 -7.324053e-06 0.000000e+00 1.952149e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 672 CD2_Lyso_84 CA_Lyso_87 1 1.118532e-02 1.673224e-04 ; 0.496384 1.869316e-01 5.257888e-02 1.741700e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 676 CD2_Lyso_84 CB_Lyso_87 1 3.225780e-03 1.261219e-05 ; 0.396911 2.062619e-01 7.627012e-02 1.162632e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 677 CD2_Lyso_84 CG1_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 678 CD2_Lyso_84 CG2_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 679 - CD2_Lyso_84 C_Lyso_87 1 0.000000e+00 5.483286e-06 ; 0.364407 -5.483286e-06 5.051425e-04 2.446000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 680 CD2_Lyso_84 N_Lyso_88 1 1.566815e-03 8.315765e-06 ; 0.417652 7.380286e-02 5.962082e-03 2.496750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 682 CD2_Lyso_84 CA_Lyso_88 1 5.099851e-03 6.566537e-05 ; 0.484131 9.901901e-02 9.685647e-03 7.525250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 683 CD2_Lyso_84 CB_Lyso_88 1 4.674634e-03 3.569578e-05 ; 0.443757 1.530447e-01 2.739176e-02 1.180575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 684 - CD2_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.295841e-06 ; 0.363352 -5.295841e-06 6.547975e-04 8.433750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 685 CD2_Lyso_84 CB_Lyso_99 1 3.117460e-03 2.296995e-05 ; 0.441123 1.057747e-01 1.103026e-02 1.000225e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 770 CD2_Lyso_84 CA_Lyso_103 1 1.083203e-02 2.197316e-04 ; 0.522232 1.334957e-01 1.880395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 798 CD2_Lyso_84 CB_Lyso_103 1 1.432102e-02 1.716980e-04 ; 0.478408 2.986224e-01 4.510332e-01 4.999250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 799 @@ -41467,7 +46306,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 O_Lyso_108 1 1.340460e-03 1.349192e-06 ; 0.316570 3.329462e-01 8.730748e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 844 CD2_Lyso_84 N_Lyso_109 1 2.003837e-03 1.414280e-05 ; 0.437971 7.097892e-02 5.646747e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 845 CD2_Lyso_84 CA_Lyso_109 1 1.549260e-02 2.965365e-04 ; 0.517201 2.023533e-01 7.074411e-02 8.125000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 846 - CD2_Lyso_84 N_Lyso_111 1 0.000000e+00 3.117923e-06 ; 0.347661 -3.117923e-06 5.890800e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 856 CD2_Lyso_84 CA_Lyso_111 1 1.158080e-02 1.002879e-04 ; 0.453160 3.343248e-01 8.965455e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 857 CD2_Lyso_84 CB_Lyso_111 1 4.592921e-03 1.556891e-05 ; 0.387580 3.387349e-01 9.759493e-01 5.907000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 858 CD2_Lyso_84 CG1_Lyso_111 1 2.152490e-03 3.451979e-06 ; 0.342127 3.355476e-01 9.178920e-01 6.308500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 859 @@ -41478,9 +46316,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 CA_Lyso_112 1 2.917242e-03 6.297549e-06 ; 0.359501 3.378417e-01 9.593193e-01 6.360500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 864 CD2_Lyso_84 CB_Lyso_112 1 3.467930e-03 9.009798e-06 ; 0.370772 3.337072e-01 8.859547e-01 9.840750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 865 CD2_Lyso_84 C_Lyso_112 1 2.720835e-03 2.006262e-05 ; 0.441178 9.224797e-02 8.502432e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 866 - CD2_Lyso_84 CA_Lyso_114 1 0.000000e+00 2.757756e-05 ; 0.416914 -2.757756e-05 5.000725e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 873 - CD2_Lyso_84 C_Lyso_114 1 0.000000e+00 5.304581e-06 ; 0.363402 -5.304581e-06 6.469225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 881 - CD2_Lyso_84 O_Lyso_114 1 0.000000e+00 3.178225e-06 ; 0.348216 -3.178225e-06 9.900000e-07 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 882 CD2_Lyso_84 N_Lyso_115 1 1.227609e-03 5.057194e-06 ; 0.400382 7.449900e-02 6.042485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 883 CD2_Lyso_84 CA_Lyso_115 1 1.464861e-03 3.589666e-06 ; 0.367178 1.494441e-01 2.555818e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 884 CD2_Lyso_84 CB_Lyso_115 1 1.722278e-03 5.028553e-06 ; 0.378056 1.474699e-01 2.460546e-02 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 885 @@ -41493,11 +46328,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 CG_Lyso_118 1 5.819421e-03 2.518793e-05 ; 0.403694 3.361299e-01 9.282342e-01 4.671750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 907 CD2_Lyso_84 CD1_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 908 CD2_Lyso_84 CD2_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 909 - CD2_Lyso_84 N_Lyso_119 1 0.000000e+00 3.342851e-06 ; 0.349685 -3.342851e-06 3.444875e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 912 - CD2_Lyso_84 CA_Lyso_119 1 0.000000e+00 2.510078e-05 ; 0.413657 -2.510078e-05 9.896850e-04 1.232500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 913 - CD2_Lyso_84 CG_Lyso_119 1 0.000000e+00 1.610406e-05 ; 0.398637 -1.610406e-05 1.066400e-04 9.407500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 915 C_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.993128e-01 9.995987e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 662 C_Lyso_84 CD_Lyso_85 1 0.000000e+00 1.052096e-04 ; 0.466127 -1.052096e-04 1.832867e-02 3.928882e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 663 + C_Lyso_84 CE_Lyso_85 1 0.000000e+00 4.562894e-06 ; 0.358870 -4.562894e-06 0.000000e+00 7.643892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 664 + C_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.412725e-06 ; 0.325465 -1.412725e-06 0.000000e+00 1.569280e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 657 665 C_Lyso_84 O_Lyso_85 1 0.000000e+00 2.995604e-06 ; 0.346503 -2.995604e-06 1.000000e+00 9.744726e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 657 667 C_Lyso_84 N_Lyso_86 1 0.000000e+00 2.737817e-07 ; 0.283868 -2.737817e-07 9.999840e-01 9.486855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 657 668 C_Lyso_84 CA_Lyso_86 1 0.000000e+00 3.500747e-06 ; 0.351032 -3.500747e-06 1.000000e+00 6.772763e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 657 669 @@ -41514,13 +46348,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_84 N_Lyso_88 1 3.312255e-03 8.067938e-06 ; 0.366809 3.399579e-01 9.991894e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 657 682 C_Lyso_84 CA_Lyso_88 1 1.018277e-02 7.625119e-05 ; 0.442313 3.399582e-01 9.991957e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 657 683 C_Lyso_84 CB_Lyso_88 1 4.744805e-03 1.655479e-05 ; 0.389449 3.399799e-01 9.996125e-01 3.669750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 684 - C_Lyso_84 CG_Lyso_88 1 0.000000e+00 3.313903e-06 ; 0.349431 -3.313903e-06 2.379350e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 657 685 - C_Lyso_84 CD1_Lyso_118 1 0.000000e+00 5.048992e-06 ; 0.361910 -5.048992e-06 9.215400e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 657 908 - C_Lyso_84 CD2_Lyso_118 1 0.000000e+00 5.048992e-06 ; 0.361910 -5.048992e-06 9.215400e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 657 909 O_Lyso_84 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 658 O_Lyso_84 CB_Lyso_85 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 661 - O_Lyso_84 CG_Lyso_85 1 0.000000e+00 6.156454e-06 ; 0.367940 -6.156454e-06 4.429975e-04 6.507369e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 662 - O_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.690145e-06 ; 0.352577 -3.690145e-06 2.892225e-04 1.344983e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 663 + O_Lyso_84 CG_Lyso_85 1 0.000000e+00 5.793081e-06 ; 0.366080 -5.793081e-06 4.429975e-04 6.507369e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 662 + O_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.195414e-06 ; 0.348373 -3.195414e-06 2.892225e-04 1.344983e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 663 + O_Lyso_84 CE_Lyso_85 1 0.000000e+00 2.023070e-06 ; 0.335352 -2.023070e-06 0.000000e+00 3.770134e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 664 + O_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.045579e-06 ; 0.317404 -1.045579e-06 0.000000e+00 8.798830e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 658 665 O_Lyso_84 C_Lyso_85 1 0.000000e+00 3.216220e-07 ; 0.287704 -3.216220e-07 1.000000e+00 9.777609e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 666 O_Lyso_84 O_Lyso_85 1 0.000000e+00 1.654957e-06 ; 0.329786 -1.654957e-06 1.000000e+00 8.604506e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 658 667 O_Lyso_84 N_Lyso_86 1 0.000000e+00 4.265962e-07 ; 0.294556 -4.265962e-07 9.999883e-01 5.878077e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 658 668 @@ -41541,11 +46374,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 CA_Lyso_88 1 2.089129e-03 3.209169e-06 ; 0.339681 3.399992e-01 9.999855e-01 2.496750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 658 683 O_Lyso_84 CB_Lyso_88 1 1.038783e-03 7.934368e-07 ; 0.302342 3.399985e-01 9.999717e-01 5.000000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 684 O_Lyso_84 CG_Lyso_88 1 2.370777e-03 9.125422e-06 ; 0.395877 1.539815e-01 2.789002e-02 8.900000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 685 - O_Lyso_84 CD1_Lyso_88 1 0.000000e+00 1.032258e-06 ; 0.317066 -1.032258e-06 2.839025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 686 - O_Lyso_84 CD2_Lyso_88 1 0.000000e+00 1.032258e-06 ; 0.317066 -1.032258e-06 2.839025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 687 - O_Lyso_84 C_Lyso_88 1 0.000000e+00 9.329934e-07 ; 0.314405 -9.329934e-07 6.226450e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 692 O_Lyso_84 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 693 - O_Lyso_84 N_Lyso_89 1 0.000000e+00 8.966217e-07 ; 0.313365 -8.966217e-07 4.917500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 658 694 O_Lyso_84 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 698 O_Lyso_84 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 699 O_Lyso_84 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 701 @@ -41584,8 +46413,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 894 O_Lyso_84 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 897 O_Lyso_84 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 903 - O_Lyso_84 CD1_Lyso_118 1 0.000000e+00 1.887725e-06 ; 0.333422 -1.887725e-06 2.714400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 658 908 - O_Lyso_84 CD2_Lyso_118 1 0.000000e+00 1.887725e-06 ; 0.333422 -1.887725e-06 2.714400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 658 909 O_Lyso_84 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 911 O_Lyso_84 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 922 O_Lyso_84 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 930 @@ -41646,6 +46473,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 1284 N_Lyso_85 CD_Lyso_85 1 0.000000e+00 5.333098e-05 ; 0.440469 -5.333098e-05 8.606768e-01 9.415010e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 659 663 N_Lyso_85 CE_Lyso_85 1 0.000000e+00 4.129288e-05 ; 0.431178 -4.129288e-05 9.835537e-03 2.764241e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 659 664 + N_Lyso_85 NZ_Lyso_85 1 0.000000e+00 9.799542e-07 ; 0.315695 -9.799542e-07 0.000000e+00 3.836988e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 659 665 N_Lyso_85 CA_Lyso_86 1 0.000000e+00 3.386331e-06 ; 0.350061 -3.386331e-06 9.999810e-01 9.999688e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 659 669 N_Lyso_85 CB_Lyso_86 1 4.568957e-03 3.376202e-05 ; 0.441335 1.545773e-01 1.221499e-01 6.238710e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 659 670 N_Lyso_85 CG_Lyso_86 1 1.823083e-03 8.066550e-06 ; 0.405179 1.030067e-01 9.989421e-01 1.376311e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 659 671 @@ -41671,14 +46499,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.297306e-05 ; 0.456995 -8.297306e-05 3.022190e-02 5.574031e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 660 678 CA_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.297306e-05 ; 0.456995 -8.297306e-05 3.022190e-02 5.574031e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 660 679 CA_Lyso_85 C_Lyso_87 1 1.240932e-02 1.545324e-04 ; 0.481443 2.491244e-01 8.503489e-01 7.041607e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 680 + CA_Lyso_85 O_Lyso_87 1 0.000000e+00 1.723479e-06 ; 0.330903 -1.723479e-06 0.000000e+00 9.288300e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 660 681 CA_Lyso_85 N_Lyso_88 1 6.036522e-03 2.679538e-05 ; 0.405395 3.399802e-01 9.996189e-01 3.168100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 660 682 CA_Lyso_85 CA_Lyso_88 1 1.106953e-02 9.116909e-05 ; 0.449386 3.360086e-01 9.999954e-01 1.555907e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 660 683 CA_Lyso_85 CB_Lyso_88 1 4.076075e-03 1.251814e-05 ; 0.381256 3.318061e-01 1.000000e+00 1.686962e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 660 684 CA_Lyso_85 CG_Lyso_88 1 1.420852e-02 1.586702e-04 ; 0.472779 3.180842e-01 6.559187e-01 9.543500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 685 CA_Lyso_85 CD1_Lyso_88 1 1.325990e-02 1.539544e-04 ; 0.475856 2.855147e-01 3.504838e-01 5.569425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 686 CA_Lyso_85 CD2_Lyso_88 1 1.325990e-02 1.539544e-04 ; 0.475856 2.855147e-01 3.504838e-01 5.569425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 687 - CA_Lyso_85 CE1_Lyso_88 1 0.000000e+00 2.067542e-05 ; 0.407025 -2.067542e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 688 - CA_Lyso_85 CE2_Lyso_88 1 0.000000e+00 2.067542e-05 ; 0.407025 -2.067542e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 689 + CA_Lyso_85 CE1_Lyso_88 1 0.000000e+00 1.385824e-05 ; 0.393679 -1.385824e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 688 + CA_Lyso_85 CE2_Lyso_88 1 0.000000e+00 1.385824e-05 ; 0.393679 -1.385824e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 689 + CA_Lyso_85 CZ_Lyso_88 1 0.000000e+00 1.395694e-05 ; 0.393912 -1.395694e-05 0.000000e+00 2.268100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 690 + CA_Lyso_85 OH_Lyso_88 1 0.000000e+00 6.522566e-06 ; 0.369716 -6.522566e-06 0.000000e+00 3.535155e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 660 691 CA_Lyso_85 C_Lyso_88 1 1.661678e-02 2.254851e-04 ; 0.488384 3.061371e-01 5.212053e-01 4.677500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 692 CA_Lyso_85 N_Lyso_89 1 1.111020e-02 9.234213e-05 ; 0.450070 3.341829e-01 8.941008e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 660 694 CA_Lyso_85 CA_Lyso_89 1 3.321288e-02 8.207385e-04 ; 0.539697 3.360069e-01 9.260400e-01 9.718250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 660 695 @@ -41692,10 +46523,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_85 CG_Lyso_86 1 0.000000e+00 4.505218e-06 ; 0.358489 -4.505218e-06 1.000000e+00 8.702304e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 661 671 CB_Lyso_85 CD_Lyso_86 1 0.000000e+00 3.419166e-06 ; 0.350343 -3.419166e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 661 672 CB_Lyso_85 C_Lyso_86 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.913770e-03 8.747850e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 673 + CB_Lyso_85 O_Lyso_86 1 0.000000e+00 2.236472e-06 ; 0.338166 -2.236472e-06 0.000000e+00 5.749707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 661 674 + CB_Lyso_85 N_Lyso_87 1 0.000000e+00 2.532638e-06 ; 0.341689 -2.532638e-06 0.000000e+00 3.515680e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 661 675 + CB_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.230001e-05 ; 0.409599 -2.230001e-05 0.000000e+00 6.652931e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 676 + CB_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.346316e-05 ; 0.411338 -2.346316e-05 0.000000e+00 4.735634e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 677 + CB_Lyso_85 CG1_Lyso_87 1 0.000000e+00 1.156534e-05 ; 0.387790 -1.156534e-05 0.000000e+00 3.668440e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 661 678 + CB_Lyso_85 CG2_Lyso_87 1 0.000000e+00 1.156534e-05 ; 0.387790 -1.156534e-05 0.000000e+00 3.668440e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 661 679 + CB_Lyso_85 C_Lyso_87 1 0.000000e+00 2.545719e-06 ; 0.341836 -2.545719e-06 0.000000e+00 9.079530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 680 + CB_Lyso_85 O_Lyso_87 1 0.000000e+00 2.261540e-06 ; 0.338481 -2.261540e-06 0.000000e+00 1.324514e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 661 681 CB_Lyso_85 CA_Lyso_88 1 1.644724e-02 3.693116e-04 ; 0.531149 1.831188e-01 1.046133e-01 3.085090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 683 CB_Lyso_85 CB_Lyso_88 1 1.326810e-02 1.559158e-04 ; 0.476812 2.822719e-01 5.226735e-01 2.287137e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 661 684 - CB_Lyso_85 CG_Lyso_88 1 0.000000e+00 7.005633e-06 ; 0.371924 -7.005633e-06 7.199825e-04 6.020500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 685 - CB_Lyso_85 CA_Lyso_89 1 0.000000e+00 3.290541e-05 ; 0.423096 -3.290541e-05 1.151122e-03 3.049625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 695 + CB_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.443731e-06 ; 0.350552 -3.443731e-06 0.000000e+00 6.583627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 688 + CB_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.443731e-06 ; 0.350552 -3.443731e-06 0.000000e+00 6.583627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 689 + CB_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.875557e-06 ; 0.345324 -2.875557e-06 0.000000e+00 7.348080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 690 + CB_Lyso_85 OH_Lyso_88 1 0.000000e+00 3.557337e-06 ; 0.351501 -3.557337e-06 0.000000e+00 9.395785e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 661 691 CB_Lyso_85 CB_Lyso_89 1 9.815007e-03 1.522202e-04 ; 0.499379 1.582154e-01 3.025739e-02 5.419475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 661 696 CB_Lyso_85 CG_Lyso_89 1 8.039283e-03 6.327867e-05 ; 0.446005 2.553391e-01 1.961062e-01 8.256050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 697 CB_Lyso_85 OD1_Lyso_89 1 3.553704e-03 1.596195e-05 ; 0.406195 1.977955e-01 6.480391e-02 6.743625e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 661 698 @@ -41707,14 +46548,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.089344e-05 ; 0.385861 -1.089344e-05 8.401612e-01 2.659095e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 662 671 CG_Lyso_85 CD_Lyso_86 1 0.000000e+00 5.411055e-06 ; 0.364005 -5.411055e-06 1.000000e+00 9.993543e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 662 672 CG_Lyso_85 C_Lyso_86 1 0.000000e+00 6.003607e-06 ; 0.367170 -6.003607e-06 2.734187e-03 3.571989e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 673 + CG_Lyso_85 O_Lyso_86 1 0.000000e+00 3.632454e-06 ; 0.352114 -3.632454e-06 0.000000e+00 3.305913e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 662 674 + CG_Lyso_85 N_Lyso_87 1 0.000000e+00 1.974784e-06 ; 0.334678 -1.974784e-06 0.000000e+00 1.605335e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 662 675 + CG_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.265800e-05 ; 0.410143 -2.265800e-05 0.000000e+00 8.197609e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 676 + CG_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.271314e-05 ; 0.410226 -2.271314e-05 0.000000e+00 3.887409e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 677 + CG_Lyso_85 CG1_Lyso_87 1 0.000000e+00 9.039931e-06 ; 0.379910 -9.039931e-06 0.000000e+00 2.980587e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 662 678 + CG_Lyso_85 CG2_Lyso_87 1 0.000000e+00 9.039931e-06 ; 0.379910 -9.039931e-06 0.000000e+00 2.980587e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 662 679 + CG_Lyso_85 C_Lyso_87 1 0.000000e+00 7.044603e-06 ; 0.372096 -7.044603e-06 0.000000e+00 3.002055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 680 + CG_Lyso_85 O_Lyso_87 1 0.000000e+00 2.420025e-06 ; 0.340396 -2.420025e-06 0.000000e+00 5.353635e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 662 681 CG_Lyso_85 CA_Lyso_88 1 1.690551e-02 3.571294e-04 ; 0.525775 2.000648e-01 7.167893e-02 1.525652e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 683 CG_Lyso_85 CB_Lyso_88 1 1.133813e-02 1.255815e-04 ; 0.472133 2.559158e-01 2.567642e-01 1.865750e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 662 684 CG_Lyso_85 CG_Lyso_88 1 2.900603e-03 2.827960e-05 ; 0.462201 7.437783e-02 6.028412e-03 4.015750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 685 CG_Lyso_85 CD1_Lyso_88 1 3.998609e-03 2.842511e-05 ; 0.438496 1.406228e-01 3.854897e-02 2.575325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 686 CG_Lyso_85 CD2_Lyso_88 1 3.998609e-03 2.842511e-05 ; 0.438496 1.406228e-01 3.854897e-02 2.575325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 687 - CG_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.973969e-06 ; 0.354761 -3.973969e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 688 - CG_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.973969e-06 ; 0.354761 -3.973969e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 689 - CG_Lyso_85 C_Lyso_88 1 0.000000e+00 7.863108e-06 ; 0.375520 -7.863108e-06 2.969375e-04 2.725250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 692 + CG_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.880125e-06 ; 0.354055 -3.880125e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 688 + CG_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.880125e-06 ; 0.354055 -3.880125e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 689 + CG_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.986264e-06 ; 0.346413 -2.986264e-06 0.000000e+00 8.063880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 690 + CG_Lyso_85 OH_Lyso_88 1 0.000000e+00 2.264662e-06 ; 0.338519 -2.264662e-06 0.000000e+00 1.154829e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 662 691 CG_Lyso_85 N_Lyso_89 1 3.989143e-03 2.937485e-05 ; 0.441079 1.354327e-01 1.951808e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 662 694 CG_Lyso_85 CA_Lyso_89 1 2.160870e-02 4.246489e-04 ; 0.519478 2.748952e-01 2.857071e-01 3.944400e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 695 CG_Lyso_85 CB_Lyso_89 1 1.187112e-02 1.125129e-04 ; 0.460029 3.131272e-01 5.962449e-01 9.346800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 662 696 @@ -41729,6 +46579,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_85 CG_Lyso_86 1 0.000000e+00 3.089145e-06 ; 0.347392 -3.089145e-06 2.039528e-01 6.315884e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 663 671 CD_Lyso_85 CD_Lyso_86 1 0.000000e+00 1.418585e-05 ; 0.394446 -1.418585e-05 9.661400e-01 4.266398e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 663 672 CD_Lyso_85 C_Lyso_86 1 0.000000e+00 4.058679e-05 ; 0.430558 -4.058679e-05 1.100684e-02 4.017614e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 673 + CD_Lyso_85 O_Lyso_86 1 0.000000e+00 1.918527e-06 ; 0.333873 -1.918527e-06 0.000000e+00 9.981721e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 663 674 + CD_Lyso_85 N_Lyso_87 1 0.000000e+00 3.699185e-06 ; 0.352649 -3.699185e-06 0.000000e+00 1.501367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 663 675 + CD_Lyso_85 CA_Lyso_87 1 0.000000e+00 1.530347e-05 ; 0.396947 -1.530347e-05 0.000000e+00 1.832179e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 676 + CD_Lyso_85 CB_Lyso_87 1 0.000000e+00 1.935558e-05 ; 0.404794 -1.935558e-05 0.000000e+00 2.007528e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 677 + CD_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.868672e-06 ; 0.379305 -8.868672e-06 0.000000e+00 1.711585e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 663 678 + CD_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.868672e-06 ; 0.379305 -8.868672e-06 0.000000e+00 1.711585e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 663 679 + CD_Lyso_85 C_Lyso_87 1 0.000000e+00 6.442455e-06 ; 0.369335 -6.442455e-06 0.000000e+00 1.611755e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 680 + CD_Lyso_85 O_Lyso_87 1 0.000000e+00 2.325591e-06 ; 0.339269 -2.325591e-06 0.000000e+00 3.940303e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 663 681 CD_Lyso_85 CA_Lyso_88 1 1.360381e-02 2.527213e-04 ; 0.514632 1.830709e-01 5.338268e-02 1.575730e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 683 CD_Lyso_85 CB_Lyso_88 1 5.840081e-03 4.082913e-05 ; 0.437279 2.088371e-01 1.151638e-01 2.070477e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 663 684 CD_Lyso_85 CG_Lyso_88 1 4.054482e-03 3.073606e-05 ; 0.443219 1.337096e-01 1.888152e-02 6.475000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 685 @@ -41736,7 +46594,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_85 CD2_Lyso_88 1 2.953139e-03 1.464398e-05 ; 0.412948 1.488842e-01 5.506764e-02 3.138160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 687 CD_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.553532e-06 ; 0.351470 -3.553532e-06 5.100372e-03 9.251113e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 688 CD_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.553532e-06 ; 0.351470 -3.553532e-06 5.100372e-03 9.251113e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 689 - CD_Lyso_85 C_Lyso_88 1 0.000000e+00 6.669426e-06 ; 0.370403 -6.669426e-06 1.018925e-03 7.956000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 692 + CD_Lyso_85 CZ_Lyso_88 1 0.000000e+00 3.533105e-06 ; 0.351301 -3.533105e-06 0.000000e+00 1.297909e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 690 + CD_Lyso_85 OH_Lyso_88 1 0.000000e+00 4.909351e-06 ; 0.361065 -4.909351e-06 0.000000e+00 1.909425e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 663 691 CD_Lyso_85 N_Lyso_89 1 4.007321e-03 2.878735e-05 ; 0.439263 1.394590e-01 2.109040e-02 6.925000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 663 694 CD_Lyso_85 CA_Lyso_89 1 1.769745e-02 3.094963e-04 ; 0.509476 2.529915e-01 1.874442e-01 9.294150e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 695 CD_Lyso_85 CB_Lyso_89 1 7.194028e-03 4.996131e-05 ; 0.436794 2.589706e-01 2.968074e-01 2.033595e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 663 696 @@ -41751,19 +46610,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_85 CG_Lyso_86 1 0.000000e+00 2.586567e-06 ; 0.342290 -2.586567e-06 6.305905e-02 1.645264e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 664 671 CE_Lyso_85 CD_Lyso_86 1 0.000000e+00 8.263857e-06 ; 0.377079 -8.263857e-06 2.896862e-01 1.465794e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 664 672 CE_Lyso_85 C_Lyso_86 1 0.000000e+00 2.660404e-06 ; 0.343093 -2.660404e-06 2.764595e-03 2.290572e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 673 + CE_Lyso_85 O_Lyso_86 1 0.000000e+00 2.172888e-06 ; 0.337354 -2.172888e-06 0.000000e+00 6.888840e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 664 674 + CE_Lyso_85 CA_Lyso_87 1 0.000000e+00 1.736782e-05 ; 0.401155 -1.736782e-05 0.000000e+00 2.428008e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 676 + CE_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.586363e-05 ; 0.414691 -2.586363e-05 0.000000e+00 2.020090e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 677 + CE_Lyso_85 CG1_Lyso_87 1 0.000000e+00 1.168650e-05 ; 0.388127 -1.168650e-05 0.000000e+00 1.808750e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 664 678 + CE_Lyso_85 CG2_Lyso_87 1 0.000000e+00 1.168650e-05 ; 0.388127 -1.168650e-05 0.000000e+00 1.808750e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 664 679 + CE_Lyso_85 C_Lyso_87 1 0.000000e+00 6.451817e-06 ; 0.369380 -6.451817e-06 0.000000e+00 1.627417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 680 + CE_Lyso_85 O_Lyso_87 1 0.000000e+00 2.275253e-06 ; 0.338651 -2.275253e-06 0.000000e+00 3.346342e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 664 681 CE_Lyso_85 CA_Lyso_88 1 0.000000e+00 3.464304e-05 ; 0.424914 -3.464304e-05 1.767560e-03 3.162825e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 683 CE_Lyso_85 CB_Lyso_88 1 0.000000e+00 1.592933e-04 ; 0.482521 -1.592933e-04 1.340375e-02 4.906215e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 684 - CE_Lyso_85 CD1_Lyso_88 1 0.000000e+00 2.166118e-05 ; 0.408608 -2.166118e-05 1.878831e-02 4.965432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 686 - CE_Lyso_85 CD2_Lyso_88 1 0.000000e+00 2.166118e-05 ; 0.408608 -2.166118e-05 1.878831e-02 4.965432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 687 - CE_Lyso_85 CE1_Lyso_88 1 0.000000e+00 7.351987e-06 ; 0.373422 -7.351987e-06 3.981075e-03 1.255876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 688 - CE_Lyso_85 CE2_Lyso_88 1 0.000000e+00 7.351987e-06 ; 0.373422 -7.351987e-06 3.981075e-03 1.255876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 689 - CE_Lyso_85 C_Lyso_88 1 0.000000e+00 7.619764e-06 ; 0.374537 -7.619764e-06 3.817925e-04 4.092700e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 692 + CE_Lyso_85 CD1_Lyso_88 1 0.000000e+00 7.589583e-06 ; 0.374413 -7.589583e-06 0.000000e+00 5.270995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 686 + CE_Lyso_85 CD2_Lyso_88 1 0.000000e+00 7.589583e-06 ; 0.374413 -7.589583e-06 0.000000e+00 5.270995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 687 + CE_Lyso_85 CE1_Lyso_88 1 0.000000e+00 6.837393e-06 ; 0.371171 -6.837393e-06 0.000000e+00 1.338805e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 688 + CE_Lyso_85 CE2_Lyso_88 1 0.000000e+00 6.837393e-06 ; 0.371171 -6.837393e-06 0.000000e+00 1.338805e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 689 + CE_Lyso_85 CZ_Lyso_88 1 0.000000e+00 3.999027e-06 ; 0.354946 -3.999027e-06 0.000000e+00 1.531802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 690 + CE_Lyso_85 OH_Lyso_88 1 0.000000e+00 8.001880e-06 ; 0.376068 -8.001880e-06 0.000000e+00 2.021647e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 664 691 CE_Lyso_85 N_Lyso_89 1 2.271296e-03 1.509463e-05 ; 0.433602 8.544074e-02 7.458567e-03 1.050500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 664 694 CE_Lyso_85 CA_Lyso_89 1 1.163766e-02 1.561684e-04 ; 0.487478 2.168094e-01 1.336875e-01 2.061677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 695 CE_Lyso_85 CB_Lyso_89 1 3.773310e-03 1.487854e-05 ; 0.397472 2.392349e-01 3.669593e-01 3.675685e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 696 CE_Lyso_85 CG_Lyso_89 1 1.913415e-03 3.851386e-06 ; 0.355332 2.376518e-01 4.667239e-01 4.819595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 697 CE_Lyso_85 OD1_Lyso_89 1 6.354946e-04 4.211080e-07 ; 0.295266 2.397564e-01 3.732832e-01 3.701695e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 664 698 CE_Lyso_85 OD2_Lyso_89 1 6.354946e-04 4.211080e-07 ; 0.295266 2.397564e-01 3.732832e-01 3.701695e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 664 699 + CE_Lyso_85 CB_Lyso_90 1 0.000000e+00 1.559274e-05 ; 0.397567 -1.559274e-05 0.000000e+00 1.537950e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 704 NZ_Lyso_85 C_Lyso_85 1 0.000000e+00 5.876070e-06 ; 0.366514 -5.876070e-06 1.040598e-01 3.303530e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 666 NZ_Lyso_85 O_Lyso_85 1 0.000000e+00 3.153432e-06 ; 0.347989 -3.153432e-06 4.284416e-02 1.536137e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 665 667 NZ_Lyso_85 N_Lyso_86 1 0.000000e+00 1.971432e-07 ; 0.276205 -1.971432e-07 5.413150e-03 6.110317e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 668 @@ -41771,11 +46639,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_85 CB_Lyso_86 1 0.000000e+00 4.753091e-05 ; 0.436263 -4.753091e-05 1.033139e-02 2.860780e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 670 NZ_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.297850e-05 ; 0.391533 -1.297850e-05 1.703457e-02 7.489967e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 671 NZ_Lyso_85 CD_Lyso_86 1 0.000000e+00 3.275730e-05 ; 0.422937 -3.275730e-05 2.865494e-02 3.881546e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 672 + NZ_Lyso_85 C_Lyso_86 1 0.000000e+00 1.549154e-06 ; 0.327975 -1.549154e-06 0.000000e+00 2.080338e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 673 + NZ_Lyso_85 O_Lyso_86 1 0.000000e+00 3.320308e-06 ; 0.349487 -3.320308e-06 0.000000e+00 4.655130e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 665 674 + NZ_Lyso_85 N_Lyso_87 1 0.000000e+00 1.534218e-06 ; 0.327711 -1.534218e-06 0.000000e+00 1.618410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 675 + NZ_Lyso_85 CA_Lyso_87 1 0.000000e+00 9.749762e-06 ; 0.382310 -9.749762e-06 0.000000e+00 2.306035e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 676 + NZ_Lyso_85 CB_Lyso_87 1 0.000000e+00 9.183939e-06 ; 0.380410 -9.183939e-06 0.000000e+00 1.437440e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 677 + NZ_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.000993e-06 ; 0.376064 -8.000993e-06 0.000000e+00 1.183048e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 665 678 + NZ_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.000993e-06 ; 0.376064 -8.000993e-06 0.000000e+00 1.183048e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 665 679 + NZ_Lyso_85 CA_Lyso_88 1 0.000000e+00 1.460536e-05 ; 0.395405 -1.460536e-05 0.000000e+00 3.149940e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 683 + NZ_Lyso_85 CB_Lyso_88 1 0.000000e+00 7.534068e-06 ; 0.374184 -7.534068e-06 0.000000e+00 4.995295e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 665 684 + NZ_Lyso_85 CG_Lyso_88 1 0.000000e+00 2.691658e-06 ; 0.343427 -2.691658e-06 0.000000e+00 1.827192e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 685 NZ_Lyso_85 CD1_Lyso_88 1 0.000000e+00 2.939503e-06 ; 0.345958 -2.939503e-06 1.861915e-03 4.408015e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 686 NZ_Lyso_85 CD2_Lyso_88 1 0.000000e+00 2.939503e-06 ; 0.345958 -2.939503e-06 1.861915e-03 4.408015e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 687 - NZ_Lyso_85 CE1_Lyso_88 1 0.000000e+00 4.023078e-06 ; 0.355124 -4.023078e-06 4.999050e-04 9.077050e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 688 - NZ_Lyso_85 CE2_Lyso_88 1 0.000000e+00 4.023078e-06 ; 0.355124 -4.023078e-06 4.999050e-04 9.077050e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 689 - NZ_Lyso_85 N_Lyso_89 1 0.000000e+00 1.751559e-06 ; 0.331349 -1.751559e-06 4.994675e-04 1.968625e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 694 + NZ_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.387118e-06 ; 0.350068 -3.387118e-06 0.000000e+00 1.060169e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 688 + NZ_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.387118e-06 ; 0.350068 -3.387118e-06 0.000000e+00 1.060169e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 689 + NZ_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.393005e-06 ; 0.340078 -2.393005e-06 0.000000e+00 1.077550e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 690 + NZ_Lyso_85 OH_Lyso_88 1 0.000000e+00 2.508296e-06 ; 0.341414 -2.508296e-06 0.000000e+00 1.455879e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 665 691 NZ_Lyso_85 CA_Lyso_89 1 9.319713e-03 1.053922e-04 ; 0.473770 2.060328e-01 1.138701e-01 2.160723e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 695 NZ_Lyso_85 CB_Lyso_89 1 4.344933e-03 1.943946e-05 ; 0.405929 2.427851e-01 3.652990e-01 3.417435e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 665 696 NZ_Lyso_85 CG_Lyso_89 1 5.766999e-04 3.655017e-07 ; 0.293083 2.274838e-01 3.645733e-01 4.578352e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 697 @@ -41788,10 +46667,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_85 CG1_Lyso_87 1 0.000000e+00 5.379954e-05 ; 0.440790 -5.379954e-05 9.775915e-03 1.389076e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 666 678 C_Lyso_85 CG2_Lyso_87 1 0.000000e+00 5.379954e-05 ; 0.440790 -5.379954e-05 9.775915e-03 1.389076e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 666 679 C_Lyso_85 C_Lyso_87 1 3.334426e-03 1.311689e-05 ; 0.397315 2.119099e-01 9.950535e-01 1.686246e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 680 + C_Lyso_85 O_Lyso_87 1 0.000000e+00 4.130264e-07 ; 0.293764 -4.130264e-07 0.000000e+00 1.317300e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 666 681 C_Lyso_85 N_Lyso_88 1 2.194466e-03 3.541072e-06 ; 0.342479 3.399876e-01 9.997606e-01 8.843850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 666 682 C_Lyso_85 CA_Lyso_88 1 5.974050e-03 2.658879e-05 ; 0.405575 3.355669e-01 9.999993e-01 1.569192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 666 683 C_Lyso_85 CB_Lyso_88 1 4.227039e-03 1.321576e-05 ; 0.382392 3.380030e-01 9.993934e-01 1.496425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 666 684 - C_Lyso_85 CG_Lyso_88 1 0.000000e+00 2.937117e-06 ; 0.345934 -2.937117e-06 6.143975e-04 3.630000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 685 C_Lyso_85 C_Lyso_88 1 7.740798e-03 4.761665e-05 ; 0.428051 3.145956e-01 6.133329e-01 4.350000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 692 C_Lyso_85 N_Lyso_89 1 3.376960e-03 8.403332e-06 ; 0.368118 3.392660e-01 9.859758e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 666 694 C_Lyso_85 CA_Lyso_89 1 1.076626e-02 8.543621e-05 ; 0.446611 3.391782e-01 9.843107e-01 8.360250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 666 695 @@ -41807,6 +46686,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 N_Lyso_87 1 0.000000e+00 8.673082e-07 ; 0.312498 -8.673082e-07 1.000000e+00 8.958204e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 675 O_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.443434e-06 ; 0.340670 -2.443434e-06 9.998954e-01 7.811289e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 667 676 O_Lyso_85 CB_Lyso_87 1 0.000000e+00 3.270146e-05 ; 0.422877 -3.270146e-05 3.036402e-01 4.321623e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 667 677 + O_Lyso_85 CG1_Lyso_87 1 0.000000e+00 3.232714e-06 ; 0.348710 -3.232714e-06 0.000000e+00 2.354794e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 667 678 + O_Lyso_85 CG2_Lyso_87 1 0.000000e+00 3.232714e-06 ; 0.348710 -3.232714e-06 0.000000e+00 2.354794e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 667 679 O_Lyso_85 C_Lyso_87 1 1.242647e-03 1.810706e-06 ; 0.336705 2.132002e-01 9.857680e-01 1.629547e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 680 O_Lyso_85 O_Lyso_87 1 3.173590e-03 1.443982e-05 ; 0.407069 1.743732e-01 8.787143e-01 3.066307e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 681 O_Lyso_85 N_Lyso_88 1 5.712606e-04 2.557089e-07 ; 0.276579 3.190529e-01 9.990194e-01 2.154060e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 682 @@ -41815,6 +46696,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 CG_Lyso_88 1 2.567591e-03 9.386475e-06 ; 0.392491 1.755857e-01 4.226629e-02 6.203850e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 685 O_Lyso_85 CD1_Lyso_88 1 1.936637e-03 5.484928e-06 ; 0.376144 1.709487e-01 4.020829e-02 1.498657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 686 O_Lyso_85 CD2_Lyso_88 1 1.936637e-03 5.484928e-06 ; 0.376144 1.709487e-01 4.020829e-02 1.498657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 687 + O_Lyso_85 CE1_Lyso_88 1 0.000000e+00 8.641303e-07 ; 0.312403 -8.641303e-07 0.000000e+00 1.933772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 688 + O_Lyso_85 CE2_Lyso_88 1 0.000000e+00 8.641303e-07 ; 0.312403 -8.641303e-07 0.000000e+00 1.933772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 689 + O_Lyso_85 CZ_Lyso_88 1 0.000000e+00 8.440161e-07 ; 0.311790 -8.440161e-07 0.000000e+00 1.649275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 690 O_Lyso_85 C_Lyso_88 1 1.767927e-03 2.300231e-06 ; 0.330408 3.397012e-01 9.942660e-01 2.313925e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 692 O_Lyso_85 O_Lyso_88 1 8.119892e-03 5.333116e-05 ; 0.432751 3.090719e-01 5.514859e-01 1.161785e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 693 O_Lyso_85 N_Lyso_89 1 3.712297e-04 1.013332e-07 ; 0.254694 3.399958e-01 9.999195e-01 7.463500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 694 @@ -41823,8 +46707,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 CG_Lyso_89 1 5.852655e-04 2.852342e-07 ; 0.280527 3.002232e-01 4.651425e-01 1.460050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 697 O_Lyso_85 OD1_Lyso_89 1 7.819014e-04 5.133212e-07 ; 0.294808 2.977521e-01 4.435425e-01 5.532175e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 667 698 O_Lyso_85 OD2_Lyso_89 1 7.819014e-04 5.133212e-07 ; 0.294808 2.977521e-01 4.435425e-01 5.532175e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 667 699 - O_Lyso_85 O_Lyso_89 1 0.000000e+00 3.155232e-06 ; 0.348005 -3.155232e-06 1.027087e-03 3.172000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 701 - O_Lyso_85 N_Lyso_90 1 0.000000e+00 6.543176e-07 ; 0.305245 -6.543176e-07 1.337375e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 702 + O_Lyso_85 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 701 O_Lyso_85 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 707 O_Lyso_85 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 715 O_Lyso_85 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 667 720 @@ -41939,7 +46822,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_86 N_Lyso_88 1 0.000000e+00 5.916608e-06 ; 0.366724 -5.916608e-06 1.000000e+00 4.938648e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 682 CA_Lyso_86 CA_Lyso_88 1 0.000000e+00 3.344011e-05 ; 0.423665 -3.344011e-05 1.000000e+00 4.776332e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 683 CA_Lyso_86 CB_Lyso_88 1 6.910672e-03 1.472917e-04 ; 0.526554 8.105920e-02 6.748990e-01 1.418500e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 684 + CA_Lyso_86 CG_Lyso_88 1 0.000000e+00 6.487315e-06 ; 0.369549 -6.487315e-06 0.000000e+00 2.313983e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 685 + CA_Lyso_86 CD1_Lyso_88 1 0.000000e+00 1.002066e-05 ; 0.383185 -1.002066e-05 0.000000e+00 6.080650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 686 + CA_Lyso_86 CD2_Lyso_88 1 0.000000e+00 1.002066e-05 ; 0.383185 -1.002066e-05 0.000000e+00 6.080650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 687 + CA_Lyso_86 CE1_Lyso_88 1 0.000000e+00 9.689118e-06 ; 0.382112 -9.689118e-06 0.000000e+00 6.006812e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 688 + CA_Lyso_86 CE2_Lyso_88 1 0.000000e+00 9.689118e-06 ; 0.382112 -9.689118e-06 0.000000e+00 6.006812e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 689 + CA_Lyso_86 CZ_Lyso_88 1 0.000000e+00 7.890281e-06 ; 0.375628 -7.890281e-06 0.000000e+00 3.876797e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 690 + CA_Lyso_86 OH_Lyso_88 1 0.000000e+00 2.264061e-06 ; 0.338512 -2.264061e-06 0.000000e+00 9.432890e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 669 691 CA_Lyso_86 C_Lyso_88 1 6.940899e-03 9.598046e-05 ; 0.489923 1.254841e-01 4.707903e-01 4.208822e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 692 + CA_Lyso_86 O_Lyso_88 1 0.000000e+00 2.885200e-06 ; 0.345420 -2.885200e-06 0.000000e+00 5.021320e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 693 CA_Lyso_86 N_Lyso_89 1 5.650179e-03 2.989136e-05 ; 0.417427 2.670046e-01 9.946504e-01 5.838755e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 694 CA_Lyso_86 CA_Lyso_89 1 7.712674e-03 7.386495e-05 ; 0.460828 2.013314e-01 1.000000e+00 2.077204e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 695 CA_Lyso_86 CB_Lyso_89 1 2.840916e-03 9.041301e-06 ; 0.383527 2.231648e-01 9.999842e-01 1.364618e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 696 @@ -41947,14 +46838,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_86 OD1_Lyso_89 1 1.373826e-03 2.415956e-06 ; 0.347424 1.953056e-01 2.444948e-01 5.703040e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 669 698 CA_Lyso_86 OD2_Lyso_89 1 1.373826e-03 2.415956e-06 ; 0.347424 1.953056e-01 2.444948e-01 5.703040e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 669 699 CA_Lyso_86 C_Lyso_89 1 1.386165e-02 1.910203e-04 ; 0.489641 2.514724e-01 1.820444e-01 1.273632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 700 - CA_Lyso_86 O_Lyso_89 1 0.000000e+00 5.008086e-06 ; 0.361665 -5.008086e-06 6.721025e-04 2.582582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 701 + CA_Lyso_86 O_Lyso_89 1 0.000000e+00 4.523949e-06 ; 0.358613 -4.523949e-06 6.721025e-04 2.582582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 701 CA_Lyso_86 N_Lyso_90 1 1.061322e-02 1.043761e-04 ; 0.462870 2.697944e-01 2.589963e-01 8.718250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 702 CA_Lyso_86 CA_Lyso_90 1 3.283343e-02 9.767198e-04 ; 0.556642 2.759324e-01 2.914665e-01 1.402965e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 703 CA_Lyso_86 CB_Lyso_90 1 2.108192e-02 4.177919e-04 ; 0.520206 2.659501e-01 2.591632e-01 1.552515e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 704 CA_Lyso_86 OG_Lyso_90 1 5.660382e-03 4.055122e-05 ; 0.439063 1.975275e-01 6.447059e-02 9.552800e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 669 705 - CA_Lyso_86 CZ_Lyso_119 1 0.000000e+00 2.043404e-05 ; 0.406627 -2.043404e-05 3.560750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 918 - CA_Lyso_86 NH1_Lyso_119 1 0.000000e+00 8.800784e-06 ; 0.379062 -8.800784e-06 4.998475e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 919 - CA_Lyso_86 NH2_Lyso_119 1 0.000000e+00 8.800784e-06 ; 0.379062 -8.800784e-06 4.998475e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 920 CA_Lyso_86 CA_Lyso_122 1 1.672130e-02 4.924166e-04 ; 0.555704 1.419540e-01 2.212762e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 940 CA_Lyso_86 CB_Lyso_122 1 1.824800e-02 3.235121e-04 ; 0.510637 2.573239e-01 2.037407e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 941 CA_Lyso_86 CG_Lyso_122 1 1.469638e-02 1.636828e-04 ; 0.472569 3.298815e-01 8.230767e-01 7.850000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 942 @@ -41966,14 +46854,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_86 CG1_Lyso_87 1 3.360926e-03 2.947854e-05 ; 0.454124 9.579703e-02 8.212044e-01 1.299805e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 670 678 CB_Lyso_86 CG2_Lyso_87 1 3.360926e-03 2.947854e-05 ; 0.454124 9.579703e-02 8.212044e-01 1.299805e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 670 679 CB_Lyso_86 C_Lyso_87 1 0.000000e+00 9.776729e-05 ; 0.463286 -9.776729e-05 2.079488e-02 7.656825e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 680 + CB_Lyso_86 O_Lyso_87 1 0.000000e+00 1.763973e-06 ; 0.331544 -1.763973e-06 0.000000e+00 3.184134e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 681 + CB_Lyso_86 N_Lyso_88 1 0.000000e+00 3.053366e-06 ; 0.347055 -3.053366e-06 0.000000e+00 1.558234e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 682 + CB_Lyso_86 CA_Lyso_88 1 0.000000e+00 2.549666e-05 ; 0.414197 -2.549666e-05 0.000000e+00 1.952145e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 683 + CB_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.152730e-05 ; 0.387683 -1.152730e-05 0.000000e+00 1.083719e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 684 + CB_Lyso_86 CG_Lyso_88 1 0.000000e+00 3.414291e-06 ; 0.350301 -3.414291e-06 0.000000e+00 3.177893e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 685 + CB_Lyso_86 CD1_Lyso_88 1 0.000000e+00 6.295338e-06 ; 0.368625 -6.295338e-06 0.000000e+00 6.484139e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 686 + CB_Lyso_86 CD2_Lyso_88 1 0.000000e+00 6.295338e-06 ; 0.368625 -6.295338e-06 0.000000e+00 6.484139e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 687 + CB_Lyso_86 CE1_Lyso_88 1 0.000000e+00 8.957586e-06 ; 0.379620 -8.957586e-06 0.000000e+00 7.591668e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 688 + CB_Lyso_86 CE2_Lyso_88 1 0.000000e+00 8.957586e-06 ; 0.379620 -8.957586e-06 0.000000e+00 7.591668e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 689 + CB_Lyso_86 CZ_Lyso_88 1 0.000000e+00 5.649255e-06 ; 0.365314 -5.649255e-06 0.000000e+00 6.816849e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 690 + CB_Lyso_86 OH_Lyso_88 1 0.000000e+00 3.202075e-06 ; 0.348433 -3.202075e-06 0.000000e+00 3.318269e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 691 + CB_Lyso_86 C_Lyso_88 1 0.000000e+00 3.851117e-06 ; 0.353833 -3.851117e-06 0.000000e+00 5.219035e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 692 + CB_Lyso_86 O_Lyso_88 1 0.000000e+00 2.881238e-06 ; 0.345381 -2.881238e-06 0.000000e+00 6.663699e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 693 + CB_Lyso_86 N_Lyso_89 1 0.000000e+00 1.409759e-06 ; 0.325408 -1.409759e-06 0.000000e+00 9.876272e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 694 CB_Lyso_86 CA_Lyso_89 1 0.000000e+00 2.218975e-04 ; 0.496035 -2.218975e-04 1.859452e-02 3.625203e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 695 CB_Lyso_86 CB_Lyso_89 1 7.593983e-03 9.111219e-05 ; 0.478466 1.582351e-01 4.092426e-01 1.948115e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 696 CB_Lyso_86 CG_Lyso_89 1 0.000000e+00 4.395713e-05 ; 0.433430 -4.395713e-05 2.409298e-02 1.798126e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 697 CB_Lyso_86 OD1_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.491678e-02 1.153683e-02 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 670 698 CB_Lyso_86 OD2_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.650164e-02 1.150379e-02 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 670 699 - CB_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.910320e-06 ; 0.345670 -2.910320e-06 1.110517e-03 3.822797e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 705 - CB_Lyso_86 CD_Lyso_119 1 0.000000e+00 2.456690e-05 ; 0.412917 -2.456690e-05 7.222500e-06 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 916 - CB_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.472175e-06 ; 0.369477 -6.472175e-06 4.994275e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 918 + CB_Lyso_86 C_Lyso_89 1 0.000000e+00 6.261656e-06 ; 0.368460 -6.261656e-06 0.000000e+00 3.246375e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 700 + CB_Lyso_86 O_Lyso_89 1 0.000000e+00 2.050434e-06 ; 0.335728 -2.050434e-06 0.000000e+00 4.018185e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 701 + CB_Lyso_86 CA_Lyso_90 1 0.000000e+00 3.249563e-05 ; 0.422654 -3.249563e-05 0.000000e+00 4.145190e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 703 + CB_Lyso_86 CB_Lyso_90 1 0.000000e+00 1.619243e-05 ; 0.398819 -1.619243e-05 0.000000e+00 5.081362e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 704 + CB_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.812882e-06 ; 0.344690 -2.812882e-06 1.110517e-03 3.822797e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 705 + CB_Lyso_86 CG_Lyso_91 1 0.000000e+00 2.865549e-05 ; 0.418248 -2.865549e-05 0.000000e+00 1.688637e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 711 CB_Lyso_86 NH1_Lyso_119 1 1.819212e-03 9.112548e-06 ; 0.413643 9.079603e-02 8.268170e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 919 CB_Lyso_86 NH2_Lyso_119 1 1.819212e-03 9.112548e-06 ; 0.413643 9.079603e-02 8.268170e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 920 CB_Lyso_86 CB_Lyso_122 1 7.790365e-03 7.425575e-05 ; 0.460464 2.043269e-01 7.348249e-02 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 941 @@ -41987,11 +46892,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_86 CB_Lyso_87 1 8.412878e-03 1.066234e-04 ; 0.482856 1.659497e-01 5.344838e-01 2.193296e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 677 CG_Lyso_86 CG1_Lyso_87 1 4.857563e-03 3.129483e-05 ; 0.431362 1.884969e-01 5.050760e-01 1.343053e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 678 CG_Lyso_86 CG2_Lyso_87 1 4.857563e-03 3.129483e-05 ; 0.431362 1.884969e-01 5.050760e-01 1.343053e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 679 - CG_Lyso_86 CB_Lyso_89 1 0.000000e+00 1.224604e-05 ; 0.389642 -1.224604e-05 1.166512e-03 1.149254e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 696 - CG_Lyso_86 CG_Lyso_89 1 0.000000e+00 9.017374e-06 ; 0.379831 -9.017374e-06 3.670000e-06 1.090567e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 697 - CG_Lyso_86 OD1_Lyso_89 1 0.000000e+00 2.076991e-06 ; 0.336088 -2.076991e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 698 - CG_Lyso_86 OD2_Lyso_89 1 0.000000e+00 2.076991e-06 ; 0.336088 -2.076991e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 699 - CG_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.465324e-06 ; 0.369444 -6.465324e-06 5.034625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 918 + CG_Lyso_86 C_Lyso_87 1 0.000000e+00 3.062450e-06 ; 0.347141 -3.062450e-06 0.000000e+00 3.483273e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 680 + CG_Lyso_86 O_Lyso_87 1 0.000000e+00 9.124883e-07 ; 0.313824 -9.124883e-07 0.000000e+00 1.965339e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 681 + CG_Lyso_86 N_Lyso_88 1 0.000000e+00 1.445073e-06 ; 0.326080 -1.445073e-06 0.000000e+00 1.180557e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 682 + CG_Lyso_86 CA_Lyso_88 1 0.000000e+00 1.622436e-05 ; 0.398885 -1.622436e-05 0.000000e+00 3.087140e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 683 + CG_Lyso_86 CB_Lyso_88 1 0.000000e+00 8.290175e-06 ; 0.377179 -8.290175e-06 0.000000e+00 2.625395e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 684 + CG_Lyso_86 CG_Lyso_88 1 0.000000e+00 1.688684e-06 ; 0.330341 -1.688684e-06 0.000000e+00 6.269357e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 685 + CG_Lyso_86 CD1_Lyso_88 1 0.000000e+00 3.684900e-06 ; 0.352535 -3.684900e-06 0.000000e+00 2.467487e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 686 + CG_Lyso_86 CD2_Lyso_88 1 0.000000e+00 3.684900e-06 ; 0.352535 -3.684900e-06 0.000000e+00 2.467487e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 687 + CG_Lyso_86 CE1_Lyso_88 1 0.000000e+00 6.753867e-06 ; 0.370791 -6.753867e-06 0.000000e+00 4.711838e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 688 + CG_Lyso_86 CE2_Lyso_88 1 0.000000e+00 6.753867e-06 ; 0.370791 -6.753867e-06 0.000000e+00 4.711838e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 689 + CG_Lyso_86 CZ_Lyso_88 1 0.000000e+00 5.476446e-06 ; 0.364369 -5.476446e-06 0.000000e+00 4.834672e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 690 + CG_Lyso_86 OH_Lyso_88 1 0.000000e+00 4.642121e-06 ; 0.359385 -4.642121e-06 0.000000e+00 3.536856e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 671 691 + CG_Lyso_86 C_Lyso_88 1 0.000000e+00 2.351249e-06 ; 0.339580 -2.351249e-06 0.000000e+00 9.084722e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 692 + CG_Lyso_86 O_Lyso_88 1 0.000000e+00 2.621060e-06 ; 0.342668 -2.621060e-06 0.000000e+00 1.899402e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 693 + CG_Lyso_86 CA_Lyso_89 1 0.000000e+00 1.507513e-05 ; 0.396450 -1.507513e-05 0.000000e+00 1.531654e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 695 + CG_Lyso_86 CB_Lyso_89 1 0.000000e+00 1.180767e-05 ; 0.388461 -1.180767e-05 1.166512e-03 1.149254e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 696 + CG_Lyso_86 CG_Lyso_89 1 0.000000e+00 3.932278e-06 ; 0.354449 -3.932278e-06 3.670000e-06 1.090567e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 697 + CG_Lyso_86 OD1_Lyso_89 1 0.000000e+00 1.993997e-06 ; 0.334948 -1.993997e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 698 + CG_Lyso_86 OD2_Lyso_89 1 0.000000e+00 1.993997e-06 ; 0.334948 -1.993997e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 699 + CG_Lyso_86 O_Lyso_89 1 0.000000e+00 1.875546e-06 ; 0.333243 -1.875546e-06 0.000000e+00 2.107127e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 701 + CG_Lyso_86 CA_Lyso_90 1 0.000000e+00 3.135419e-05 ; 0.421397 -3.135419e-05 0.000000e+00 3.174085e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 703 + CG_Lyso_86 CB_Lyso_90 1 0.000000e+00 1.612679e-05 ; 0.398684 -1.612679e-05 0.000000e+00 4.923140e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 704 + CG_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.822375e-06 ; 0.344787 -2.822375e-06 0.000000e+00 3.921037e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 671 705 + CG_Lyso_86 CG_Lyso_91 1 0.000000e+00 2.962110e-05 ; 0.419405 -2.962110e-05 0.000000e+00 2.116435e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 711 + CG_Lyso_86 CD1_Lyso_91 1 0.000000e+00 1.043223e-05 ; 0.384472 -1.043223e-05 0.000000e+00 1.750830e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 712 + CG_Lyso_86 CD2_Lyso_91 1 0.000000e+00 1.043223e-05 ; 0.384472 -1.043223e-05 0.000000e+00 1.750830e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 713 CG_Lyso_86 NH1_Lyso_119 1 1.556843e-03 8.126937e-06 ; 0.416499 7.455949e-02 6.049522e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 919 CG_Lyso_86 NH2_Lyso_119 1 1.556843e-03 8.126937e-06 ; 0.416499 7.455949e-02 6.049522e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 920 CG_Lyso_86 CG_Lyso_122 1 1.015354e-02 1.247619e-04 ; 0.480372 2.065824e-01 7.674188e-02 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 942 @@ -42004,13 +46930,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_86 CB_Lyso_87 1 1.080473e-02 1.599430e-04 ; 0.495517 1.824748e-01 9.053380e-01 2.703176e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 672 677 CD_Lyso_86 CG1_Lyso_87 1 6.831449e-03 6.510502e-05 ; 0.460451 1.792054e-01 5.300672e-01 1.685451e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 672 678 CD_Lyso_86 CG2_Lyso_87 1 6.831449e-03 6.510502e-05 ; 0.460451 1.792054e-01 5.300672e-01 1.685451e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 672 679 - CD_Lyso_86 C_Lyso_87 1 0.000000e+00 5.747428e-06 ; 0.365839 -5.747428e-06 1.169967e-03 4.164950e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 680 - CD_Lyso_86 N_Lyso_88 1 0.000000e+00 3.627164e-06 ; 0.352071 -3.627164e-06 6.485925e-04 1.175300e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 682 - CD_Lyso_86 CA_Lyso_88 1 0.000000e+00 4.170907e-05 ; 0.431538 -4.170907e-05 5.807500e-05 8.302575e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 672 683 + CD_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.375031e-05 ; 0.393423 -1.375031e-05 0.000000e+00 1.566380e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 684 + CD_Lyso_86 CD1_Lyso_88 1 0.000000e+00 6.170483e-06 ; 0.368010 -6.170483e-06 0.000000e+00 2.916690e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 686 + CD_Lyso_86 CD2_Lyso_88 1 0.000000e+00 6.170483e-06 ; 0.368010 -6.170483e-06 0.000000e+00 2.916690e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 687 + CD_Lyso_86 CE1_Lyso_88 1 0.000000e+00 2.904242e-06 ; 0.345610 -2.904242e-06 0.000000e+00 1.339616e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 688 + CD_Lyso_86 CE2_Lyso_88 1 0.000000e+00 2.904242e-06 ; 0.345610 -2.904242e-06 0.000000e+00 1.339616e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 689 + CD_Lyso_86 CZ_Lyso_88 1 0.000000e+00 2.944547e-06 ; 0.346007 -2.944547e-06 0.000000e+00 1.409881e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 690 + CD_Lyso_86 OH_Lyso_88 1 0.000000e+00 1.840900e-06 ; 0.332725 -1.840900e-06 0.000000e+00 1.236882e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 672 691 CD_Lyso_86 CB_Lyso_89 1 0.000000e+00 2.715402e-04 ; 0.504452 -2.715402e-04 6.001025e-03 2.487245e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 696 - CD_Lyso_86 NH1_Lyso_119 1 0.000000e+00 6.380684e-06 ; 0.369039 -6.380684e-06 2.465000e-06 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 919 - CD_Lyso_86 NH2_Lyso_119 1 0.000000e+00 6.380684e-06 ; 0.369039 -6.380684e-06 2.465000e-06 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 920 - CD_Lyso_86 CG_Lyso_122 1 0.000000e+00 1.609893e-05 ; 0.398627 -1.609893e-05 4.274125e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 942 CD_Lyso_86 OE1_Lyso_122 1 2.674494e-03 1.267261e-05 ; 0.409830 1.411097e-01 2.177106e-02 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 672 944 CD_Lyso_86 NE2_Lyso_122 1 4.420266e-03 4.050455e-05 ; 0.457449 1.205960e-01 1.467058e-02 0.000000e+00 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 672 945 C_Lyso_86 CG1_Lyso_87 1 0.000000e+00 1.382080e-05 ; 0.393590 -1.382080e-05 9.996229e-01 9.964020e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 673 678 @@ -42019,7 +46946,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_86 N_Lyso_88 1 0.000000e+00 1.805504e-06 ; 0.332187 -1.805504e-06 1.000000e+00 9.813425e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 682 C_Lyso_86 CA_Lyso_88 1 0.000000e+00 6.909140e-06 ; 0.371494 -6.909140e-06 9.999567e-01 8.711365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 683 C_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.457952e-05 ; 0.395347 -1.457952e-05 2.237835e-01 2.244336e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 684 + C_Lyso_86 CG_Lyso_88 1 0.000000e+00 1.468492e-06 ; 0.326517 -1.468492e-06 0.000000e+00 3.757458e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 685 + C_Lyso_86 CD1_Lyso_88 1 0.000000e+00 2.080725e-06 ; 0.336138 -2.080725e-06 0.000000e+00 8.186156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 686 + C_Lyso_86 CD2_Lyso_88 1 0.000000e+00 2.080725e-06 ; 0.336138 -2.080725e-06 0.000000e+00 8.186156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 687 + C_Lyso_86 CE1_Lyso_88 1 0.000000e+00 1.788452e-06 ; 0.331925 -1.788452e-06 0.000000e+00 4.962649e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 688 + C_Lyso_86 CE2_Lyso_88 1 0.000000e+00 1.788452e-06 ; 0.331925 -1.788452e-06 0.000000e+00 4.962649e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 689 + C_Lyso_86 CZ_Lyso_88 1 0.000000e+00 1.264554e-06 ; 0.322474 -1.264554e-06 0.000000e+00 1.929860e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 690 C_Lyso_86 C_Lyso_88 1 3.006731e-03 1.658801e-05 ; 0.420355 1.362494e-01 6.994958e-01 5.083379e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 692 + C_Lyso_86 O_Lyso_88 1 0.000000e+00 5.893018e-07 ; 0.302595 -5.893018e-07 0.000000e+00 4.297436e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 673 693 C_Lyso_86 N_Lyso_89 1 2.250388e-03 4.792769e-06 ; 0.358692 2.641607e-01 9.867008e-01 6.117892e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 694 C_Lyso_86 CA_Lyso_89 1 5.163414e-03 2.725086e-05 ; 0.417260 2.445872e-01 9.980537e-01 9.018735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 695 C_Lyso_86 CB_Lyso_89 1 2.965553e-03 8.376121e-06 ; 0.375973 2.624873e-01 9.937077e-01 6.362965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 696 @@ -42027,7 +46961,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_86 OD1_Lyso_89 1 8.522138e-04 1.895683e-06 ; 0.361301 9.577925e-02 1.461381e-02 2.313870e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 673 698 C_Lyso_86 OD2_Lyso_89 1 8.522138e-04 1.895683e-06 ; 0.361301 9.577925e-02 1.461381e-02 2.313870e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 673 699 C_Lyso_86 C_Lyso_89 1 6.311285e-03 3.839943e-05 ; 0.427269 2.593288e-01 2.117547e-01 1.993550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 700 - C_Lyso_86 O_Lyso_89 1 0.000000e+00 9.015028e-07 ; 0.313507 -9.015028e-07 7.988075e-04 8.593550e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 673 701 C_Lyso_86 N_Lyso_90 1 4.057574e-03 1.312208e-05 ; 0.384553 3.136679e-01 6.024811e-01 6.829750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 702 C_Lyso_86 CA_Lyso_90 1 1.303760e-02 1.370722e-04 ; 0.468050 3.100173e-01 5.616106e-01 2.924950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 703 C_Lyso_86 CB_Lyso_90 1 7.456325e-03 4.430174e-05 ; 0.425581 3.137392e-01 6.033087e-01 5.129525e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 704 @@ -42046,7 +46979,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 O_Lyso_87 1 0.000000e+00 1.077477e-06 ; 0.318200 -1.077477e-06 9.999852e-01 9.435024e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 681 O_Lyso_86 N_Lyso_88 1 0.000000e+00 3.676699e-06 ; 0.352469 -3.676699e-06 9.666188e-01 7.777785e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 674 682 O_Lyso_86 CA_Lyso_88 1 0.000000e+00 8.933669e-06 ; 0.379536 -8.933669e-06 8.561183e-01 5.902241e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 683 - O_Lyso_86 CB_Lyso_88 1 0.000000e+00 2.893947e-06 ; 0.345508 -2.893947e-06 2.438350e-04 2.196821e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 684 + O_Lyso_86 CB_Lyso_88 1 0.000000e+00 2.346624e-06 ; 0.339524 -2.346624e-06 2.438350e-04 2.196821e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 684 + O_Lyso_86 CG_Lyso_88 1 0.000000e+00 7.531446e-07 ; 0.308844 -7.531446e-07 0.000000e+00 9.661666e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 685 + O_Lyso_86 CD1_Lyso_88 1 0.000000e+00 1.790889e-06 ; 0.331963 -1.790889e-06 0.000000e+00 1.210417e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 686 + O_Lyso_86 CD2_Lyso_88 1 0.000000e+00 1.790889e-06 ; 0.331963 -1.790889e-06 0.000000e+00 1.210417e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 687 + O_Lyso_86 CE1_Lyso_88 1 0.000000e+00 1.681160e-06 ; 0.330218 -1.681160e-06 0.000000e+00 9.566739e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 688 + O_Lyso_86 CE2_Lyso_88 1 0.000000e+00 1.681160e-06 ; 0.330218 -1.681160e-06 0.000000e+00 9.566739e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 689 + O_Lyso_86 CZ_Lyso_88 1 0.000000e+00 1.009584e-06 ; 0.316479 -1.009584e-06 0.000000e+00 5.953571e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 690 + O_Lyso_86 OH_Lyso_88 1 0.000000e+00 3.455978e-07 ; 0.289433 -3.455978e-07 0.000000e+00 9.011440e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 674 691 O_Lyso_86 C_Lyso_88 1 1.344779e-03 3.731551e-06 ; 0.374863 1.211580e-01 3.258225e-01 3.165679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 692 O_Lyso_86 O_Lyso_88 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.539012e-02 1.202085e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 693 O_Lyso_86 N_Lyso_89 1 7.714395e-04 6.249645e-07 ; 0.305323 2.380611e-01 8.519436e-01 8.728527e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 674 694 @@ -42061,9 +47001,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 CA_Lyso_90 1 3.275417e-03 8.023424e-06 ; 0.367155 3.342823e-01 8.958131e-01 6.518575e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 703 O_Lyso_86 CB_Lyso_90 1 1.348499e-03 1.357719e-06 ; 0.316587 3.348354e-01 9.053978e-01 7.930100e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 704 O_Lyso_86 OG_Lyso_90 1 3.731895e-04 1.071751e-07 ; 0.256859 3.248666e-01 7.473606e-01 5.905875e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 674 705 - O_Lyso_86 C_Lyso_90 1 0.000000e+00 1.518335e-06 ; 0.327427 -1.518335e-06 6.067500e-06 3.142500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 706 - O_Lyso_86 O_Lyso_90 1 0.000000e+00 5.402278e-06 ; 0.363955 -5.402278e-06 7.645000e-06 2.260425e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 707 - O_Lyso_86 CG_Lyso_91 1 0.000000e+00 6.467694e-06 ; 0.369456 -6.467694e-06 3.762750e-05 1.547050e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 711 + O_Lyso_86 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 707 O_Lyso_86 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 715 O_Lyso_86 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 720 O_Lyso_86 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 721 @@ -42108,7 +47046,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 CD_Lyso_122 1 9.804926e-04 7.275761e-07 ; 0.300889 3.303316e-01 8.302365e-01 2.496500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 943 O_Lyso_86 OE1_Lyso_122 1 1.003433e-03 7.724995e-07 ; 0.302739 3.258505e-01 7.616452e-01 2.501500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 944 O_Lyso_86 NE2_Lyso_122 1 4.716010e-04 1.694890e-07 ; 0.266642 3.280560e-01 7.946653e-01 2.501750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 674 945 - O_Lyso_86 C_Lyso_122 1 0.000000e+00 1.358255e-06 ; 0.324401 -1.358255e-06 2.153000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 946 O_Lyso_86 O_Lyso_122 1 2.177088e-03 1.291601e-05 ; 0.425476 9.174107e-02 8.419902e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 947 O_Lyso_86 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 953 O_Lyso_86 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 956 @@ -42164,16 +47101,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 1284 N_Lyso_87 CA_Lyso_88 1 0.000000e+00 4.397067e-06 ; 0.357764 -4.397067e-06 9.999840e-01 9.999198e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 683 N_Lyso_87 CB_Lyso_88 1 0.000000e+00 5.070894e-06 ; 0.362040 -5.070894e-06 6.568401e-01 2.220255e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 684 + N_Lyso_87 CG_Lyso_88 1 0.000000e+00 6.425218e-07 ; 0.304783 -6.425218e-07 0.000000e+00 1.525099e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 685 + N_Lyso_87 CD1_Lyso_88 1 0.000000e+00 9.890490e-07 ; 0.315938 -9.890490e-07 0.000000e+00 3.425042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 686 + N_Lyso_87 CD2_Lyso_88 1 0.000000e+00 9.890490e-07 ; 0.315938 -9.890490e-07 0.000000e+00 3.425042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 687 + N_Lyso_87 CE1_Lyso_88 1 0.000000e+00 4.886920e-07 ; 0.297911 -4.886920e-07 0.000000e+00 5.944432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 688 + N_Lyso_87 CE2_Lyso_88 1 0.000000e+00 4.886920e-07 ; 0.297911 -4.886920e-07 0.000000e+00 5.944432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 689 N_Lyso_87 C_Lyso_88 1 1.614467e-03 8.226749e-06 ; 0.414826 7.920824e-02 2.229517e-01 4.855900e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 692 + N_Lyso_87 O_Lyso_88 1 0.000000e+00 2.318397e-07 ; 0.279962 -2.318397e-07 0.000000e+00 2.024416e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 675 693 N_Lyso_87 N_Lyso_89 1 3.283076e-03 1.094199e-05 ; 0.386488 2.462666e-01 5.235720e-01 4.580717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 694 N_Lyso_87 CA_Lyso_89 1 1.143626e-02 1.195923e-04 ; 0.467631 2.734037e-01 5.002372e-01 2.596265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 695 N_Lyso_87 CB_Lyso_89 1 7.024648e-03 4.999432e-05 ; 0.438581 2.467564e-01 1.890645e-01 1.638602e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 696 - N_Lyso_87 N_Lyso_90 1 0.000000e+00 8.844979e-07 ; 0.313010 -8.844979e-07 1.345092e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 702 N_Lyso_87 CA_Lyso_90 1 5.095111e-03 6.042807e-05 ; 0.477545 1.074010e-01 1.138091e-02 4.999250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 703 N_Lyso_87 CB_Lyso_90 1 6.186568e-03 4.505920e-05 ; 0.440273 2.123518e-01 8.575273e-02 1.602300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 704 N_Lyso_87 OG_Lyso_90 1 1.815699e-03 5.071277e-06 ; 0.375271 1.625214e-01 3.287126e-02 1.810700e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 675 705 - N_Lyso_87 NH1_Lyso_119 1 0.000000e+00 1.358420e-06 ; 0.324404 -1.358420e-06 3.893250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 919 - N_Lyso_87 NH2_Lyso_119 1 0.000000e+00 1.358420e-06 ; 0.324404 -1.358420e-06 3.893250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 920 N_Lyso_87 CA_Lyso_122 1 9.663683e-03 9.385328e-05 ; 0.461903 2.487573e-01 1.727777e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 940 N_Lyso_87 CB_Lyso_122 1 5.435593e-03 2.406945e-05 ; 0.405232 3.068793e-01 5.287027e-01 4.187500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 941 N_Lyso_87 CG_Lyso_122 1 3.864583e-03 1.134823e-05 ; 0.378417 3.290161e-01 8.094825e-01 9.570000e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 942 @@ -42181,19 +47121,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_87 OE1_Lyso_122 1 7.082926e-04 4.065566e-07 ; 0.288282 3.084923e-01 5.453699e-01 2.463250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 675 944 N_Lyso_87 NE2_Lyso_122 1 1.887938e-03 2.916445e-06 ; 0.339999 3.055356e-01 5.152073e-01 2.497750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 675 945 CA_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.694646e-05 ; 0.435813 -4.694646e-05 9.999847e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 684 + CA_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.419932e-05 ; 0.394478 -1.419932e-05 0.000000e+00 6.101941e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 685 + CA_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.458669e-05 ; 0.395363 -1.458669e-05 0.000000e+00 3.658875e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 686 + CA_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.458669e-05 ; 0.395363 -1.458669e-05 0.000000e+00 3.658875e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 687 + CA_Lyso_87 CE1_Lyso_88 1 0.000000e+00 9.970234e-06 ; 0.383024 -9.970234e-06 0.000000e+00 1.183385e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 688 + CA_Lyso_87 CE2_Lyso_88 1 0.000000e+00 9.970234e-06 ; 0.383024 -9.970234e-06 0.000000e+00 1.183385e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 689 + CA_Lyso_87 CZ_Lyso_88 1 0.000000e+00 6.268111e-06 ; 0.368492 -6.268111e-06 0.000000e+00 2.176640e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 690 CA_Lyso_87 C_Lyso_88 1 0.000000e+00 9.748256e-06 ; 0.382306 -9.748256e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 692 CA_Lyso_87 O_Lyso_88 1 0.000000e+00 5.657817e-05 ; 0.442643 -5.657817e-05 6.454070e-02 6.811966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 693 CA_Lyso_87 N_Lyso_89 1 0.000000e+00 3.795550e-06 ; 0.353405 -3.795550e-06 9.999963e-01 4.495338e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 694 CA_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.264013e-05 ; 0.410116 -2.264013e-05 1.000000e+00 4.197030e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 695 CA_Lyso_87 CB_Lyso_89 1 8.238856e-03 1.401257e-04 ; 0.507117 1.211033e-01 8.837754e-01 8.595774e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 696 - CA_Lyso_87 CG_Lyso_89 1 0.000000e+00 1.855571e-05 ; 0.403373 -1.855571e-05 5.755000e-06 3.529691e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 697 + CA_Lyso_87 CG_Lyso_89 1 0.000000e+00 7.537784e-06 ; 0.374200 -7.537784e-06 5.755000e-06 3.529691e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 697 + CA_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.290286e-06 ; 0.338837 -2.290286e-06 0.000000e+00 2.367758e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 676 698 + CA_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.290286e-06 ; 0.338837 -2.290286e-06 0.000000e+00 2.367758e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 676 699 CA_Lyso_87 C_Lyso_89 1 1.019613e-02 1.430686e-04 ; 0.491117 1.816630e-01 4.674051e-01 1.417557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 700 + CA_Lyso_87 O_Lyso_89 1 0.000000e+00 2.268338e-06 ; 0.338565 -2.268338e-06 0.000000e+00 2.418433e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 701 CA_Lyso_87 N_Lyso_90 1 6.971744e-03 3.897481e-05 ; 0.421283 3.117732e-01 9.832720e-01 2.438897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 702 CA_Lyso_87 CA_Lyso_90 1 1.167769e-02 1.439071e-04 ; 0.480604 2.369034e-01 9.912168e-01 1.038421e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 703 CA_Lyso_87 CB_Lyso_90 1 5.934304e-03 3.716464e-05 ; 0.429332 2.368915e-01 9.629856e-01 1.009076e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 704 CA_Lyso_87 OG_Lyso_90 1 1.730651e-03 2.877247e-06 ; 0.344187 2.602445e-01 7.799416e-01 5.214420e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 676 705 CA_Lyso_87 C_Lyso_90 1 1.173373e-02 1.663299e-04 ; 0.491952 2.069388e-01 7.727007e-02 1.901625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 706 - CA_Lyso_87 O_Lyso_90 1 0.000000e+00 5.240407e-06 ; 0.363034 -5.240407e-06 2.600650e-04 5.970725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 707 CA_Lyso_87 N_Lyso_91 1 9.501112e-03 9.821552e-05 ; 0.466732 2.297782e-01 1.199166e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 708 CA_Lyso_87 CA_Lyso_91 1 3.320567e-02 1.019717e-03 ; 0.559600 2.703243e-01 2.616508e-01 1.477650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 709 CA_Lyso_87 CB_Lyso_91 1 2.216397e-02 4.388430e-04 ; 0.520128 2.798503e-01 3.142902e-01 3.166100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 710 @@ -42208,15 +47156,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_87 C_Lyso_118 1 7.020702e-03 1.079313e-04 ; 0.498648 1.141704e-01 1.296428e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 910 CA_Lyso_87 O_Lyso_118 1 8.351312e-03 6.367438e-05 ; 0.443644 2.738323e-01 2.799229e-01 1.418500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 911 CA_Lyso_87 CA_Lyso_119 1 1.334372e-02 3.480155e-04 ; 0.544570 1.279073e-01 1.688680e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 913 - CA_Lyso_87 CB_Lyso_119 1 0.000000e+00 3.430984e-05 ; 0.424572 -3.430984e-05 8.623575e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 914 - CA_Lyso_87 CG_Lyso_119 1 0.000000e+00 3.203416e-05 ; 0.422151 -3.203416e-05 1.377005e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 915 CA_Lyso_87 NH1_Lyso_119 1 4.190465e-03 4.184498e-05 ; 0.464049 1.049110e-01 1.084846e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 919 CA_Lyso_87 NH2_Lyso_119 1 4.190465e-03 4.184498e-05 ; 0.464049 1.049110e-01 1.084846e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 920 CA_Lyso_87 CA_Lyso_121 1 3.158663e-02 9.670544e-04 ; 0.559317 2.579263e-01 2.061162e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 932 CA_Lyso_87 CB_Lyso_121 1 2.297458e-02 4.533990e-04 ; 0.519843 2.910412e-01 3.898098e-01 1.972500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 933 CA_Lyso_87 CG_Lyso_121 1 1.001378e-02 3.232984e-04 ; 0.564288 7.754122e-02 6.406772e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 934 - CA_Lyso_87 CD1_Lyso_121 1 0.000000e+00 2.532620e-05 ; 0.413966 -2.532620e-05 9.300700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 676 935 - CA_Lyso_87 CD2_Lyso_121 1 0.000000e+00 2.532620e-05 ; 0.413966 -2.532620e-05 9.300700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 676 936 CA_Lyso_87 C_Lyso_121 1 1.295605e-02 1.612280e-04 ; 0.481387 2.602823e-01 2.156760e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 937 CA_Lyso_87 N_Lyso_122 1 8.999125e-03 6.366743e-05 ; 0.438147 3.179972e-01 6.548214e-01 1.712500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 939 CA_Lyso_87 CA_Lyso_122 1 7.831726e-03 4.513560e-05 ; 0.423425 3.397314e-01 9.948454e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 940 @@ -42228,24 +47172,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_87 C_Lyso_122 1 8.603193e-03 1.258021e-04 ; 0.494506 1.470860e-01 2.442435e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 946 CB_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.704908e-05 ; 0.427299 -3.704908e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 683 CB_Lyso_87 CB_Lyso_88 1 0.000000e+00 1.778526e-05 ; 0.401950 -1.778526e-05 9.999397e-01 9.263108e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 684 - CB_Lyso_87 CD1_Lyso_88 1 0.000000e+00 2.398120e-05 ; 0.412087 -2.398120e-05 7.772500e-06 8.522022e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 686 - CB_Lyso_87 CD2_Lyso_88 1 0.000000e+00 2.398120e-05 ; 0.412087 -2.398120e-05 7.772500e-06 8.522022e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 687 + CB_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.028576e-05 ; 0.384019 -1.028576e-05 0.000000e+00 1.013263e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 685 + CB_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.268374e-05 ; 0.390784 -1.268374e-05 0.000000e+00 8.717677e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 686 + CB_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.268374e-05 ; 0.390784 -1.268374e-05 0.000000e+00 8.717677e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 687 + CB_Lyso_87 CE1_Lyso_88 1 0.000000e+00 9.199288e-06 ; 0.380463 -9.199288e-06 0.000000e+00 3.988021e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 688 + CB_Lyso_87 CE2_Lyso_88 1 0.000000e+00 9.199288e-06 ; 0.380463 -9.199288e-06 0.000000e+00 3.988021e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 689 + CB_Lyso_87 CZ_Lyso_88 1 0.000000e+00 6.983719e-06 ; 0.371827 -6.983719e-06 0.000000e+00 1.943034e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 690 + CB_Lyso_87 OH_Lyso_88 1 0.000000e+00 5.780125e-06 ; 0.366012 -5.780125e-06 0.000000e+00 1.515717e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 677 691 CB_Lyso_87 C_Lyso_88 1 0.000000e+00 3.620435e-05 ; 0.426478 -3.620435e-05 8.718778e-01 7.478674e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 692 + CB_Lyso_87 O_Lyso_88 1 0.000000e+00 4.353794e-06 ; 0.357469 -4.353794e-06 0.000000e+00 3.427737e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 693 CB_Lyso_87 N_Lyso_89 1 0.000000e+00 5.716838e-06 ; 0.365676 -5.716838e-06 3.798650e-03 1.593492e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 694 CB_Lyso_87 CA_Lyso_89 1 0.000000e+00 5.505866e-05 ; 0.441640 -5.505866e-05 2.202922e-03 2.373270e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 695 - CB_Lyso_87 N_Lyso_90 1 0.000000e+00 1.229481e-05 ; 0.389772 -1.229481e-05 7.878250e-05 4.643310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 702 + CB_Lyso_87 CB_Lyso_89 1 0.000000e+00 2.572124e-05 ; 0.414500 -2.572124e-05 0.000000e+00 8.372733e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 696 + CB_Lyso_87 CG_Lyso_89 1 0.000000e+00 9.988518e-06 ; 0.383082 -9.988518e-06 0.000000e+00 5.510888e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 697 + CB_Lyso_87 OD1_Lyso_89 1 0.000000e+00 3.394906e-06 ; 0.350135 -3.394906e-06 0.000000e+00 3.744068e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 677 698 + CB_Lyso_87 OD2_Lyso_89 1 0.000000e+00 3.394906e-06 ; 0.350135 -3.394906e-06 0.000000e+00 3.744068e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 677 699 + CB_Lyso_87 C_Lyso_89 1 0.000000e+00 7.557102e-06 ; 0.374280 -7.557102e-06 0.000000e+00 3.144838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 700 + CB_Lyso_87 O_Lyso_89 1 0.000000e+00 4.188132e-06 ; 0.356316 -4.188132e-06 0.000000e+00 4.278109e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 701 + CB_Lyso_87 N_Lyso_90 1 0.000000e+00 8.929833e-06 ; 0.379522 -8.929833e-06 7.878250e-05 4.643310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 702 CB_Lyso_87 CA_Lyso_90 1 1.372367e-02 4.459520e-04 ; 0.564897 1.055826e-01 1.555650e-01 2.039676e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 703 CB_Lyso_87 CB_Lyso_90 1 1.308114e-02 2.569882e-04 ; 0.519451 1.664633e-01 4.031853e-01 1.638234e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 704 CB_Lyso_87 OG_Lyso_90 1 4.857582e-03 3.011672e-05 ; 0.428612 1.958721e-01 3.568317e-01 8.233147e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 677 705 - CB_Lyso_87 N_Lyso_91 1 0.000000e+00 7.916105e-06 ; 0.375730 -7.916105e-06 1.073197e-03 1.661500e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 708 + CB_Lyso_87 O_Lyso_90 1 0.000000e+00 4.209429e-06 ; 0.356466 -4.209429e-06 0.000000e+00 1.573597e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 707 CB_Lyso_87 CB_Lyso_91 1 1.453959e-02 2.846805e-04 ; 0.519160 1.856464e-01 5.413076e-02 1.520555e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 710 CB_Lyso_87 CG_Lyso_91 1 1.328279e-02 1.727521e-04 ; 0.484941 2.553262e-01 9.816511e-01 7.214452e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 711 CB_Lyso_87 CD1_Lyso_91 1 9.461266e-03 8.333074e-05 ; 0.454439 2.685550e-01 8.793841e-01 5.010392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 712 CB_Lyso_87 CD2_Lyso_91 1 9.461266e-03 8.333074e-05 ; 0.454439 2.685550e-01 8.793841e-01 5.010392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 713 - CB_Lyso_87 CB_Lyso_99 1 0.000000e+00 4.121160e-05 ; 0.431107 -4.121160e-05 1.167000e-05 7.420250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 770 - CB_Lyso_87 CA_Lyso_115 1 0.000000e+00 7.484897e-05 ; 0.453088 -7.484897e-05 5.699475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 884 - CB_Lyso_87 CB_Lyso_115 1 0.000000e+00 7.824285e-05 ; 0.454765 -7.824285e-05 4.061950e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 885 - CB_Lyso_87 CG2_Lyso_115 1 0.000000e+00 2.524547e-05 ; 0.413855 -2.524547e-05 9.509950e-04 5.170000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 887 CB_Lyso_87 CA_Lyso_118 1 1.382019e-02 1.405149e-04 ; 0.465445 3.398172e-01 9.964892e-01 2.498750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 905 CB_Lyso_87 CB_Lyso_118 1 1.141189e-02 9.587028e-05 ; 0.450873 3.396030e-01 9.923899e-01 2.499250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 906 CB_Lyso_87 CG_Lyso_118 1 1.515218e-02 1.689121e-04 ; 0.472640 3.398050e-01 9.962547e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 907 @@ -42260,14 +47212,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_87 CD_Lyso_119 1 3.176695e-03 3.407626e-05 ; 0.469619 7.403536e-02 5.988815e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 916 CB_Lyso_87 NH1_Lyso_119 1 4.304179e-03 3.024913e-05 ; 0.437660 1.531115e-01 2.742698e-02 1.925000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 919 CB_Lyso_87 NH2_Lyso_119 1 4.304179e-03 3.024913e-05 ; 0.437660 1.531115e-01 2.742698e-02 1.925000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 920 - CB_Lyso_87 C_Lyso_119 1 0.000000e+00 3.179085e-05 ; 0.421883 -3.179085e-05 1.200000e-07 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 921 CB_Lyso_87 CA_Lyso_121 1 3.278877e-02 8.260256e-04 ; 0.541433 3.253845e-01 7.548460e-01 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 932 CB_Lyso_87 CB_Lyso_121 1 1.491647e-02 1.653781e-04 ; 0.472210 3.363519e-01 9.322086e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 933 CB_Lyso_87 CG_Lyso_121 1 3.283821e-02 8.977146e-04 ; 0.548858 3.003037e-01 4.658636e-01 1.603750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 934 CB_Lyso_87 CD1_Lyso_121 1 6.171424e-03 7.888557e-05 ; 0.483543 1.207016e-01 1.470042e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 935 CB_Lyso_87 CD2_Lyso_121 1 6.171424e-03 7.888557e-05 ; 0.483543 1.207016e-01 1.470042e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 936 CB_Lyso_87 C_Lyso_121 1 1.420256e-02 1.738841e-04 ; 0.480082 2.900101e-01 3.821519e-01 1.025000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 937 - CB_Lyso_87 O_Lyso_121 1 0.000000e+00 4.257747e-06 ; 0.356806 -4.257747e-06 1.222675e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 938 CB_Lyso_87 N_Lyso_122 1 8.886037e-03 5.972578e-05 ; 0.434419 3.305175e-01 8.332103e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 939 CB_Lyso_87 CA_Lyso_122 1 1.147527e-02 9.692731e-05 ; 0.451281 3.396405e-01 9.931059e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 940 CB_Lyso_87 CB_Lyso_122 1 5.808988e-03 2.483771e-05 ; 0.402873 3.396484e-01 9.932565e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 941 @@ -42275,12 +47225,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_87 CD_Lyso_122 1 7.569757e-03 4.291474e-05 ; 0.422267 3.338084e-01 8.876818e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 943 CB_Lyso_87 OE1_Lyso_122 1 3.111504e-03 7.504047e-06 ; 0.366202 3.225411e-01 7.146552e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 944 CB_Lyso_87 NE2_Lyso_122 1 4.158556e-03 1.589861e-05 ; 0.395430 2.719355e-01 2.698900e-01 2.192250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 677 945 - CB_Lyso_87 C_Lyso_122 1 0.000000e+00 1.378393e-05 ; 0.393503 -1.378393e-05 9.983000e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 946 CG1_Lyso_87 O_Lyso_87 1 0.000000e+00 3.947785e-06 ; 0.354565 -3.947785e-06 9.997034e-01 9.216605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 681 CG1_Lyso_87 N_Lyso_88 1 0.000000e+00 5.165314e-06 ; 0.362597 -5.165314e-06 9.996309e-01 9.822965e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 682 CG1_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.033708e-05 ; 0.420240 -3.033708e-05 9.938555e-01 7.619708e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 683 CG1_Lyso_87 CB_Lyso_88 1 0.000000e+00 3.443517e-05 ; 0.424701 -3.443517e-05 2.354349e-01 1.778860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 684 - CG1_Lyso_87 C_Lyso_88 1 0.000000e+00 7.272634e-06 ; 0.373085 -7.272634e-06 6.826250e-05 3.229308e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 692 + CG1_Lyso_87 CG_Lyso_88 1 0.000000e+00 3.879927e-06 ; 0.354053 -3.879927e-06 0.000000e+00 4.170361e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 685 + CG1_Lyso_87 CD1_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 686 + CG1_Lyso_87 CD2_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 687 + CG1_Lyso_87 CE1_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 688 + CG1_Lyso_87 CE2_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 689 + CG1_Lyso_87 CZ_Lyso_88 1 0.000000e+00 3.613544e-06 ; 0.351961 -3.613544e-06 0.000000e+00 1.957181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 690 + CG1_Lyso_87 OH_Lyso_88 1 0.000000e+00 2.295255e-06 ; 0.338898 -2.295255e-06 0.000000e+00 2.866275e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 678 691 + CG1_Lyso_87 C_Lyso_88 1 0.000000e+00 4.568197e-06 ; 0.358904 -4.568197e-06 0.000000e+00 2.014560e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 692 + CG1_Lyso_87 O_Lyso_88 1 0.000000e+00 2.695070e-06 ; 0.343464 -2.695070e-06 0.000000e+00 1.256329e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 693 + CG1_Lyso_87 N_Lyso_89 1 0.000000e+00 2.737850e-06 ; 0.343915 -2.737850e-06 0.000000e+00 5.530429e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 694 + CG1_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.090291e-05 ; 0.407396 -2.090291e-05 0.000000e+00 9.601361e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 695 + CG1_Lyso_87 CB_Lyso_89 1 0.000000e+00 1.122728e-05 ; 0.386832 -1.122728e-05 0.000000e+00 4.222581e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 696 + CG1_Lyso_87 CG_Lyso_89 1 0.000000e+00 4.457402e-06 ; 0.358171 -4.457402e-06 0.000000e+00 3.504918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 697 + CG1_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 678 698 + CG1_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 678 699 + CG1_Lyso_87 C_Lyso_89 1 0.000000e+00 3.016039e-06 ; 0.346699 -3.016039e-06 0.000000e+00 1.812874e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 700 + CG1_Lyso_87 O_Lyso_89 1 0.000000e+00 4.661458e-06 ; 0.359509 -4.661458e-06 0.000000e+00 2.507133e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 701 + CG1_Lyso_87 N_Lyso_90 1 0.000000e+00 3.103253e-06 ; 0.347524 -3.103253e-06 0.000000e+00 3.403205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 702 CG1_Lyso_87 CA_Lyso_90 1 0.000000e+00 1.081047e-05 ; 0.385615 -1.081047e-05 4.022745e-03 1.218269e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 703 CG1_Lyso_87 CB_Lyso_90 1 5.134901e-03 6.394246e-05 ; 0.481441 1.030896e-01 9.456771e-02 1.300846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 704 CG1_Lyso_87 OG_Lyso_90 1 6.262954e-04 1.316260e-06 ; 0.357899 7.450005e-02 2.420794e-02 5.772487e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 678 705 @@ -42290,10 +47256,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_87 CD1_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 712 CG1_Lyso_87 CD2_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 713 CG1_Lyso_87 CB_Lyso_99 1 3.946767e-03 4.352531e-05 ; 0.471791 8.947075e-02 8.059982e-03 7.029250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 770 - CG1_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.757760e-05 ; 0.416914 -2.757760e-05 5.000675e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 884 - CG1_Lyso_87 CB_Lyso_115 1 0.000000e+00 3.428040e-05 ; 0.424542 -3.428040e-05 7.883500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 885 - CG1_Lyso_87 O_Lyso_115 1 0.000000e+00 2.003520e-06 ; 0.335081 -2.003520e-06 1.640250e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 889 - CG1_Lyso_87 N_Lyso_118 1 0.000000e+00 3.344121e-06 ; 0.349696 -3.344121e-06 3.434450e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 904 CG1_Lyso_87 CA_Lyso_118 1 4.693483e-03 1.621188e-05 ; 0.388797 3.397012e-01 9.942674e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 905 CG1_Lyso_87 CB_Lyso_118 1 3.099228e-03 7.073794e-06 ; 0.362855 3.394647e-01 9.897524e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 906 CG1_Lyso_87 CG_Lyso_118 1 5.834720e-03 2.510670e-05 ; 0.403300 3.389927e-01 9.808041e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 907 @@ -42306,7 +47268,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_87 CB_Lyso_119 1 1.917116e-03 6.390160e-06 ; 0.386495 1.437887e-01 2.292281e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 914 CG1_Lyso_87 CG_Lyso_119 1 1.320812e-03 3.369308e-06 ; 0.369644 1.294438e-01 1.739354e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 915 CG1_Lyso_87 CD_Lyso_119 1 9.665554e-04 2.111918e-06 ; 0.360226 1.105902e-01 1.210120e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 916 - CG1_Lyso_87 NE_Lyso_119 1 0.000000e+00 3.034610e-06 ; 0.346877 -3.034610e-06 7.185825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 917 CG1_Lyso_87 CZ_Lyso_119 1 3.217036e-03 1.582109e-05 ; 0.412379 1.635368e-01 3.351982e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 918 CG1_Lyso_87 NH1_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 919 CG1_Lyso_87 NH2_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 920 @@ -42329,7 +47290,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 N_Lyso_88 1 0.000000e+00 5.165314e-06 ; 0.362597 -5.165314e-06 9.996309e-01 9.822965e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 682 CG2_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.033708e-05 ; 0.420240 -3.033708e-05 9.938555e-01 7.619708e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 683 CG2_Lyso_87 CB_Lyso_88 1 0.000000e+00 3.443517e-05 ; 0.424701 -3.443517e-05 2.354349e-01 1.778860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 684 - CG2_Lyso_87 C_Lyso_88 1 0.000000e+00 7.272634e-06 ; 0.373085 -7.272634e-06 6.826250e-05 3.229308e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 692 + CG2_Lyso_87 CG_Lyso_88 1 0.000000e+00 3.879927e-06 ; 0.354053 -3.879927e-06 0.000000e+00 4.170361e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 685 + CG2_Lyso_87 CD1_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 686 + CG2_Lyso_87 CD2_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 687 + CG2_Lyso_87 CE1_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 688 + CG2_Lyso_87 CE2_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 689 + CG2_Lyso_87 CZ_Lyso_88 1 0.000000e+00 3.613544e-06 ; 0.351961 -3.613544e-06 0.000000e+00 1.957181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 690 + CG2_Lyso_87 OH_Lyso_88 1 0.000000e+00 2.295255e-06 ; 0.338898 -2.295255e-06 0.000000e+00 2.866275e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 679 691 + CG2_Lyso_87 C_Lyso_88 1 0.000000e+00 4.568197e-06 ; 0.358904 -4.568197e-06 0.000000e+00 2.014560e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 692 + CG2_Lyso_87 O_Lyso_88 1 0.000000e+00 2.695070e-06 ; 0.343464 -2.695070e-06 0.000000e+00 1.256329e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 693 + CG2_Lyso_87 N_Lyso_89 1 0.000000e+00 2.737850e-06 ; 0.343915 -2.737850e-06 0.000000e+00 5.530429e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 694 + CG2_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.090291e-05 ; 0.407396 -2.090291e-05 0.000000e+00 9.601361e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 695 + CG2_Lyso_87 CB_Lyso_89 1 0.000000e+00 1.122728e-05 ; 0.386832 -1.122728e-05 0.000000e+00 4.222581e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 696 + CG2_Lyso_87 CG_Lyso_89 1 0.000000e+00 4.457402e-06 ; 0.358171 -4.457402e-06 0.000000e+00 3.504918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 697 + CG2_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 679 698 + CG2_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 679 699 + CG2_Lyso_87 C_Lyso_89 1 0.000000e+00 3.016039e-06 ; 0.346699 -3.016039e-06 0.000000e+00 1.812874e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 700 + CG2_Lyso_87 O_Lyso_89 1 0.000000e+00 4.661458e-06 ; 0.359509 -4.661458e-06 0.000000e+00 2.507133e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 701 + CG2_Lyso_87 N_Lyso_90 1 0.000000e+00 3.103253e-06 ; 0.347524 -3.103253e-06 0.000000e+00 3.403205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 702 CG2_Lyso_87 CA_Lyso_90 1 0.000000e+00 1.081047e-05 ; 0.385615 -1.081047e-05 4.022745e-03 1.218269e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 703 CG2_Lyso_87 CB_Lyso_90 1 5.134901e-03 6.394246e-05 ; 0.481441 1.030896e-01 9.456771e-02 1.300846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 704 CG2_Lyso_87 OG_Lyso_90 1 6.262954e-04 1.316260e-06 ; 0.357899 7.450005e-02 2.420794e-02 5.772487e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 679 705 @@ -42339,10 +47317,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 CD1_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 712 CG2_Lyso_87 CD2_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 713 CG2_Lyso_87 CB_Lyso_99 1 3.946767e-03 4.352531e-05 ; 0.471791 8.947075e-02 8.059982e-03 7.029250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 770 - CG2_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.757760e-05 ; 0.416914 -2.757760e-05 5.000675e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 884 - CG2_Lyso_87 CB_Lyso_115 1 0.000000e+00 3.428040e-05 ; 0.424542 -3.428040e-05 7.883500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 885 - CG2_Lyso_87 O_Lyso_115 1 0.000000e+00 2.003520e-06 ; 0.335081 -2.003520e-06 1.640250e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 889 - CG2_Lyso_87 N_Lyso_118 1 0.000000e+00 3.344121e-06 ; 0.349696 -3.344121e-06 3.434450e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 904 CG2_Lyso_87 CA_Lyso_118 1 4.693483e-03 1.621188e-05 ; 0.388797 3.397012e-01 9.942674e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 905 CG2_Lyso_87 CB_Lyso_118 1 3.099228e-03 7.073794e-06 ; 0.362855 3.394647e-01 9.897524e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 906 CG2_Lyso_87 CG_Lyso_118 1 5.834720e-03 2.510670e-05 ; 0.403300 3.389927e-01 9.808041e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 907 @@ -42355,7 +47329,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 CB_Lyso_119 1 1.917116e-03 6.390160e-06 ; 0.386495 1.437887e-01 2.292281e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 914 CG2_Lyso_87 CG_Lyso_119 1 1.320812e-03 3.369308e-06 ; 0.369644 1.294438e-01 1.739354e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 915 CG2_Lyso_87 CD_Lyso_119 1 9.665554e-04 2.111918e-06 ; 0.360226 1.105902e-01 1.210120e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 916 - CG2_Lyso_87 NE_Lyso_119 1 0.000000e+00 3.034610e-06 ; 0.346877 -3.034610e-06 7.185825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 917 CG2_Lyso_87 CZ_Lyso_119 1 3.217036e-03 1.582109e-05 ; 0.412379 1.635368e-01 3.351982e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 918 CG2_Lyso_87 NH1_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 919 CG2_Lyso_87 NH2_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 920 @@ -42375,29 +47348,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 OE1_Lyso_122 1 1.025758e-03 7.987652e-07 ; 0.303316 3.293144e-01 8.141425e-01 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 944 CG2_Lyso_87 NE2_Lyso_122 1 2.181405e-03 4.342087e-06 ; 0.354672 2.739769e-01 2.807026e-01 1.084000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 679 945 C_Lyso_87 CG_Lyso_88 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.595422e-01 9.464812e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 685 - C_Lyso_87 CD1_Lyso_88 1 0.000000e+00 4.482057e-06 ; 0.358335 -4.482057e-06 1.571027e-03 5.079800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 686 - C_Lyso_87 CD2_Lyso_88 1 0.000000e+00 4.482057e-06 ; 0.358335 -4.482057e-06 1.571027e-03 5.079800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 687 + C_Lyso_87 CD1_Lyso_88 1 0.000000e+00 4.461540e-06 ; 0.358198 -4.461540e-06 0.000000e+00 5.097413e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 686 + C_Lyso_87 CD2_Lyso_88 1 0.000000e+00 4.461540e-06 ; 0.358198 -4.461540e-06 0.000000e+00 5.097413e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 687 + C_Lyso_87 CE1_Lyso_88 1 0.000000e+00 1.908445e-06 ; 0.333726 -1.908445e-06 0.000000e+00 9.526830e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 688 + C_Lyso_87 CE2_Lyso_88 1 0.000000e+00 1.908445e-06 ; 0.333726 -1.908445e-06 0.000000e+00 9.526830e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 689 + C_Lyso_87 CZ_Lyso_88 1 0.000000e+00 9.260977e-07 ; 0.314211 -9.260977e-07 0.000000e+00 1.002178e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 690 C_Lyso_87 O_Lyso_88 1 0.000000e+00 4.800133e-06 ; 0.360389 -4.800133e-06 9.999912e-01 8.891564e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 693 C_Lyso_87 N_Lyso_89 1 0.000000e+00 7.401647e-07 ; 0.308397 -7.401647e-07 9.999797e-01 9.449557e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 694 C_Lyso_87 CA_Lyso_89 1 0.000000e+00 3.100045e-06 ; 0.347494 -3.100045e-06 1.000000e+00 7.464924e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 695 C_Lyso_87 CB_Lyso_89 1 3.451329e-03 2.609089e-05 ; 0.443014 1.141363e-01 8.737678e-01 9.717671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 696 + C_Lyso_87 CG_Lyso_89 1 0.000000e+00 1.593528e-06 ; 0.328748 -1.593528e-06 0.000000e+00 4.628253e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 697 + C_Lyso_87 OD1_Lyso_89 1 0.000000e+00 4.060634e-07 ; 0.293348 -4.060634e-07 0.000000e+00 2.720111e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 680 698 + C_Lyso_87 OD2_Lyso_89 1 0.000000e+00 4.060634e-07 ; 0.293348 -4.060634e-07 0.000000e+00 2.720111e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 680 699 C_Lyso_87 C_Lyso_89 1 3.562054e-03 1.669452e-05 ; 0.409084 1.900059e-01 9.768328e-01 2.523168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 700 + C_Lyso_87 O_Lyso_89 1 0.000000e+00 4.609443e-07 ; 0.296463 -4.609443e-07 0.000000e+00 2.303308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 701 C_Lyso_87 N_Lyso_90 1 1.713713e-03 2.585077e-06 ; 0.338654 2.840158e-01 9.955870e-01 4.212762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 702 C_Lyso_87 CA_Lyso_90 1 5.139132e-03 2.478602e-05 ; 0.411042 2.663869e-01 9.936617e-01 5.902700e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 703 C_Lyso_87 CB_Lyso_90 1 4.298353e-03 1.724362e-05 ; 0.398616 2.678648e-01 9.417438e-01 5.437435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 704 C_Lyso_87 OG_Lyso_90 1 1.461589e-03 1.963235e-06 ; 0.332168 2.720310e-01 5.747340e-01 3.062752e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 680 705 C_Lyso_87 C_Lyso_90 1 6.875841e-03 4.188565e-05 ; 0.427356 2.821801e-01 3.287009e-01 2.809500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 706 - C_Lyso_87 O_Lyso_90 1 0.000000e+00 1.030341e-06 ; 0.317016 -1.030341e-06 2.882400e-04 3.620375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 707 C_Lyso_87 N_Lyso_91 1 4.427904e-03 1.528298e-05 ; 0.388748 3.207218e-01 6.900687e-01 2.502000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 708 C_Lyso_87 CA_Lyso_91 1 1.425447e-02 1.566323e-04 ; 0.471507 3.243103e-01 7.394034e-01 1.247375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 709 C_Lyso_87 CB_Lyso_91 1 8.130267e-03 4.985587e-05 ; 0.427827 3.314617e-01 8.484878e-01 2.661450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 710 C_Lyso_87 CG_Lyso_91 1 4.213125e-03 1.305485e-05 ; 0.381822 3.399201e-01 9.984637e-01 3.670100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 711 C_Lyso_87 CD1_Lyso_91 1 4.905373e-03 1.779018e-05 ; 0.391969 3.381455e-01 9.649442e-01 2.470150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 680 712 C_Lyso_87 CD2_Lyso_91 1 4.905373e-03 1.779018e-05 ; 0.391969 3.381455e-01 9.649442e-01 2.470150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 680 713 - C_Lyso_87 CG_Lyso_96 1 0.000000e+00 6.821246e-06 ; 0.371098 -6.821246e-06 8.710375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 750 - C_Lyso_87 CD_Lyso_96 1 0.000000e+00 7.629576e-06 ; 0.374578 -7.629576e-06 3.779425e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 751 - C_Lyso_87 CB_Lyso_121 1 0.000000e+00 7.249761e-06 ; 0.372987 -7.249761e-06 5.595100e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 933 - C_Lyso_87 N_Lyso_122 1 0.000000e+00 1.809436e-06 ; 0.332248 -1.809436e-06 3.899425e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 939 C_Lyso_87 CA_Lyso_122 1 1.211274e-02 1.210553e-04 ; 0.464113 3.029990e-01 4.906632e-01 1.432750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 940 C_Lyso_87 CB_Lyso_122 1 8.836383e-03 6.810914e-05 ; 0.444449 2.866049e-01 3.579141e-01 9.667500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 941 C_Lyso_87 CG_Lyso_122 1 8.367595e-03 5.856028e-05 ; 0.437355 2.989084e-01 4.535226e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 942 @@ -42406,13 +47381,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_87 NE2_Lyso_122 1 2.251499e-03 7.199887e-06 ; 0.383833 1.760182e-01 4.261957e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 680 945 O_Lyso_87 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 681 O_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999909e-01 9.999472e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 684 + O_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.935908e-06 ; 0.334124 -1.935908e-06 0.000000e+00 4.058749e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 685 + O_Lyso_87 CD1_Lyso_88 1 0.000000e+00 3.390509e-06 ; 0.350097 -3.390509e-06 0.000000e+00 2.201195e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 686 + O_Lyso_87 CD2_Lyso_88 1 0.000000e+00 3.390509e-06 ; 0.350097 -3.390509e-06 0.000000e+00 2.201195e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 687 + O_Lyso_87 CE1_Lyso_88 1 0.000000e+00 7.594241e-07 ; 0.309058 -7.594241e-07 0.000000e+00 4.126791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 688 + O_Lyso_87 CE2_Lyso_88 1 0.000000e+00 7.594241e-07 ; 0.309058 -7.594241e-07 0.000000e+00 4.126791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 689 + O_Lyso_87 CZ_Lyso_88 1 0.000000e+00 4.925296e-07 ; 0.298105 -4.925296e-07 0.000000e+00 1.236574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 690 O_Lyso_87 C_Lyso_88 1 0.000000e+00 3.492854e-07 ; 0.289689 -3.492854e-07 9.999941e-01 9.781128e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 692 O_Lyso_87 O_Lyso_88 1 0.000000e+00 2.630110e-06 ; 0.342766 -2.630110e-06 9.999824e-01 8.528198e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 693 O_Lyso_87 N_Lyso_89 1 0.000000e+00 1.052509e-06 ; 0.317579 -1.052509e-06 9.995249e-01 5.731807e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 694 O_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.148980e-06 ; 0.337044 -2.148980e-06 9.985009e-01 4.253655e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 695 O_Lyso_87 CB_Lyso_89 1 0.000000e+00 9.243305e-06 ; 0.380615 -9.243305e-06 2.461228e-01 1.061754e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 696 - O_Lyso_87 OD1_Lyso_89 1 0.000000e+00 8.266146e-06 ; 0.377087 -8.266146e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 698 - O_Lyso_87 OD2_Lyso_89 1 0.000000e+00 8.266146e-06 ; 0.377087 -8.266146e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 699 + O_Lyso_87 CG_Lyso_89 1 0.000000e+00 7.828984e-07 ; 0.309843 -7.828984e-07 0.000000e+00 1.036257e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 697 + O_Lyso_87 OD1_Lyso_89 1 0.000000e+00 7.865011e-06 ; 0.375527 -7.865011e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 698 + O_Lyso_87 OD2_Lyso_89 1 0.000000e+00 7.865011e-06 ; 0.375527 -7.865011e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 699 O_Lyso_87 C_Lyso_89 1 1.555441e-03 2.743005e-06 ; 0.347586 2.205060e-01 9.843516e-01 1.413798e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 700 O_Lyso_87 O_Lyso_89 1 2.892825e-03 1.919513e-05 ; 0.433489 1.089917e-01 4.350027e-01 5.341353e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 701 O_Lyso_87 N_Lyso_90 1 3.291583e-04 9.860860e-08 ; 0.258673 2.746850e-01 9.972582e-01 5.049787e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 702 @@ -42427,7 +47409,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 CG_Lyso_91 1 1.186587e-03 1.035300e-06 ; 0.309120 3.399954e-01 9.999116e-01 5.869725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 711 O_Lyso_87 CD1_Lyso_91 1 1.785103e-03 2.360104e-06 ; 0.331292 3.375479e-01 9.539117e-01 5.348575e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 681 712 O_Lyso_87 CD2_Lyso_91 1 1.785103e-03 2.360104e-06 ; 0.331292 3.375479e-01 9.539117e-01 5.348575e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 681 713 - O_Lyso_87 C_Lyso_91 1 0.000000e+00 1.057014e-06 ; 0.317692 -1.057014e-06 2.334025e-04 1.773250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 714 O_Lyso_87 O_Lyso_91 1 2.365649e-03 1.387429e-05 ; 0.424662 1.008393e-01 1.003092e-02 1.874725e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 715 O_Lyso_87 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 720 O_Lyso_87 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 721 @@ -42435,8 +47416,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 728 O_Lyso_87 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 735 O_Lyso_87 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 746 - O_Lyso_87 CG_Lyso_96 1 0.000000e+00 2.129072e-06 ; 0.336782 -2.129072e-06 9.971325e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 750 - O_Lyso_87 CD_Lyso_96 1 0.000000e+00 2.196234e-06 ; 0.337655 -2.196234e-06 8.018225e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 751 O_Lyso_87 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 757 O_Lyso_87 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 762 O_Lyso_87 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 767 @@ -42467,18 +47446,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 911 O_Lyso_87 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 922 O_Lyso_87 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 930 - O_Lyso_87 CA_Lyso_121 1 0.000000e+00 5.804144e-06 ; 0.366138 -5.804144e-06 1.070125e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 932 - O_Lyso_87 CB_Lyso_121 1 0.000000e+00 2.376540e-06 ; 0.339882 -2.376540e-06 4.465900e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 933 - O_Lyso_87 C_Lyso_121 1 0.000000e+00 8.579336e-07 ; 0.312216 -8.579336e-07 1.127575e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 937 O_Lyso_87 O_Lyso_121 1 4.864084e-03 2.702799e-05 ; 0.420858 2.188408e-01 9.715738e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 938 - O_Lyso_87 N_Lyso_122 1 0.000000e+00 5.089467e-07 ; 0.298921 -5.089467e-07 9.702650e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 939 O_Lyso_87 CA_Lyso_122 1 5.937817e-03 2.972830e-05 ; 0.413610 2.964992e-01 4.329775e-01 1.362750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 940 O_Lyso_87 CB_Lyso_122 1 4.117336e-03 1.841390e-05 ; 0.405902 2.301584e-01 1.207972e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 941 O_Lyso_87 CG_Lyso_122 1 2.330828e-03 5.440688e-06 ; 0.364215 2.496356e-01 1.757224e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 942 O_Lyso_87 CD_Lyso_122 1 3.774067e-04 3.890517e-07 ; 0.317833 9.152756e-02 8.385380e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 943 O_Lyso_87 OE1_Lyso_122 1 1.152408e-03 1.663337e-06 ; 0.336173 1.996054e-01 6.710062e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 944 O_Lyso_87 NE2_Lyso_122 1 6.871909e-04 9.149673e-07 ; 0.331682 1.290295e-01 1.725543e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 681 945 - O_Lyso_87 O_Lyso_122 1 0.000000e+00 3.905835e-06 ; 0.354250 -3.905835e-06 1.998450e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 947 + O_Lyso_87 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 947 O_Lyso_87 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 953 O_Lyso_87 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 956 O_Lyso_87 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 965 @@ -42533,19 +47508,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 1284 N_Lyso_88 CD1_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.021520e-01 8.290004e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 686 N_Lyso_88 CD2_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.923630e-01 8.270210e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 687 + N_Lyso_88 CE1_Lyso_88 1 0.000000e+00 1.339082e-06 ; 0.324017 -1.339082e-06 0.000000e+00 2.410912e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 688 + N_Lyso_88 CE2_Lyso_88 1 0.000000e+00 1.339082e-06 ; 0.324017 -1.339082e-06 0.000000e+00 2.410912e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 689 + N_Lyso_88 CZ_Lyso_88 1 0.000000e+00 6.866391e-07 ; 0.306474 -6.866391e-07 0.000000e+00 1.965388e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 690 N_Lyso_88 CA_Lyso_89 1 0.000000e+00 4.474208e-06 ; 0.358283 -4.474208e-06 9.999775e-01 9.999325e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 695 N_Lyso_88 CB_Lyso_89 1 2.064087e-03 1.418088e-05 ; 0.436009 7.510917e-02 7.089675e-01 1.670864e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 696 + N_Lyso_88 CG_Lyso_89 1 0.000000e+00 8.541506e-07 ; 0.312101 -8.541506e-07 0.000000e+00 3.440480e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 697 + N_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.279716e-07 ; 0.279570 -2.279716e-07 0.000000e+00 1.956021e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 682 698 + N_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.279716e-07 ; 0.279570 -2.279716e-07 0.000000e+00 1.956021e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 682 699 N_Lyso_88 C_Lyso_89 1 1.548876e-03 7.997953e-06 ; 0.415745 7.498843e-02 2.037369e-01 4.812752e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 700 + N_Lyso_88 O_Lyso_89 1 0.000000e+00 2.486479e-07 ; 0.281600 -2.486479e-07 0.000000e+00 2.179643e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 682 701 N_Lyso_88 N_Lyso_90 1 3.125677e-03 1.018348e-05 ; 0.385028 2.398458e-01 7.084890e-01 7.013717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 682 702 N_Lyso_88 CA_Lyso_90 1 1.074102e-02 1.175526e-04 ; 0.471192 2.453572e-01 4.290297e-01 3.819830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 703 - N_Lyso_88 OG_Lyso_90 1 0.000000e+00 8.978274e-07 ; 0.313400 -8.978274e-07 1.415450e-04 1.394197e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 682 705 N_Lyso_88 CA_Lyso_91 1 7.007816e-03 7.969171e-05 ; 0.474211 1.540608e-01 2.793261e-02 2.400750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 709 N_Lyso_88 CB_Lyso_91 1 7.089520e-03 4.628374e-05 ; 0.432317 2.714846e-01 2.675587e-01 1.628900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 710 N_Lyso_88 CG_Lyso_91 1 6.412435e-03 3.040837e-05 ; 0.409885 3.380593e-01 9.633443e-01 3.385450e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 711 N_Lyso_88 CD1_Lyso_91 1 5.001078e-03 1.937567e-05 ; 0.396307 3.227087e-01 7.169632e-01 3.165725e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 682 712 N_Lyso_88 CD2_Lyso_91 1 5.001078e-03 1.937567e-05 ; 0.396307 3.227087e-01 7.169632e-01 3.165725e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 682 713 - N_Lyso_88 CG_Lyso_96 1 0.000000e+00 4.689853e-06 ; 0.359691 -4.689853e-06 2.371650e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 750 - N_Lyso_88 CD_Lyso_96 1 0.000000e+00 5.422319e-06 ; 0.364068 -5.422319e-06 6.440250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 751 CA_Lyso_88 CE1_Lyso_88 1 0.000000e+00 1.848392e-05 ; 0.403242 -1.848392e-05 9.999913e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 688 CA_Lyso_88 CE2_Lyso_88 1 0.000000e+00 1.848392e-05 ; 0.403242 -1.848392e-05 9.999913e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 689 CA_Lyso_88 CZ_Lyso_88 1 0.000000e+00 1.544164e-05 ; 0.397244 -1.544164e-05 1.000000e+00 9.995291e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 690 @@ -42560,6 +47539,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_88 CB_Lyso_90 1 6.837220e-03 1.457543e-04 ; 0.526571 8.018217e-02 6.816098e-01 1.456987e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 704 CA_Lyso_88 OG_Lyso_90 1 0.000000e+00 3.484120e-05 ; 0.425116 -3.484120e-05 2.526250e-02 5.066918e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 683 705 CA_Lyso_88 C_Lyso_90 1 9.657611e-03 1.264552e-04 ; 0.485487 1.843923e-01 7.546794e-01 2.171706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 706 + CA_Lyso_88 O_Lyso_90 1 0.000000e+00 2.540063e-06 ; 0.341772 -2.540063e-06 0.000000e+00 3.089735e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 683 707 CA_Lyso_88 N_Lyso_91 1 5.759471e-03 2.662018e-05 ; 0.408136 3.115259e-01 9.994150e-01 2.490765e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 708 CA_Lyso_88 CA_Lyso_91 1 1.068281e-02 1.065187e-04 ; 0.463935 2.678457e-01 1.000000e+00 5.775917e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 683 709 CA_Lyso_88 CB_Lyso_91 1 4.419972e-03 1.771393e-05 ; 0.398550 2.757174e-01 9.999851e-01 4.963995e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 710 @@ -42577,7 +47557,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_88 NH1_Lyso_96 1 8.527043e-03 5.546376e-05 ; 0.432051 3.277386e-01 7.898262e-01 8.473250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 754 CA_Lyso_88 NH2_Lyso_96 1 8.527043e-03 5.546376e-05 ; 0.432051 3.277386e-01 7.898262e-01 8.473250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 755 CA_Lyso_88 CB_Lyso_99 1 1.624698e-02 3.011101e-04 ; 0.514429 2.191595e-01 9.775501e-02 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 683 770 - CA_Lyso_88 CG_Lyso_122 1 0.000000e+00 4.888347e-05 ; 0.437284 -4.888347e-05 4.306000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 942 CB_Lyso_88 CZ_Lyso_88 1 0.000000e+00 6.807101e-06 ; 0.371034 -6.807101e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 690 CB_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.904413e-05 ; 0.418718 -2.904413e-05 9.999803e-01 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 695 CB_Lyso_88 CB_Lyso_89 1 0.000000e+00 1.790840e-05 ; 0.402181 -1.790840e-05 9.415418e-01 4.801185e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 696 @@ -42585,11 +47564,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.128282e-05 ; 0.386992 -1.128282e-05 3.503793e-02 3.474455e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 698 CB_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.128282e-05 ; 0.386992 -1.128282e-05 3.503793e-02 3.474455e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 699 CB_Lyso_88 C_Lyso_89 1 0.000000e+00 9.689218e-05 ; 0.462939 -9.689218e-05 3.074557e-02 6.888576e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 700 + CB_Lyso_88 O_Lyso_89 1 0.000000e+00 2.074702e-06 ; 0.336057 -2.074702e-06 0.000000e+00 3.287266e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 684 701 + CB_Lyso_88 N_Lyso_90 1 0.000000e+00 3.416276e-06 ; 0.350318 -3.416276e-06 0.000000e+00 1.199779e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 684 702 + CB_Lyso_88 CA_Lyso_90 1 0.000000e+00 2.827899e-05 ; 0.417787 -2.827899e-05 0.000000e+00 1.660623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 703 + CB_Lyso_88 CB_Lyso_90 1 0.000000e+00 1.432042e-05 ; 0.394757 -1.432042e-05 0.000000e+00 9.368038e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 704 + CB_Lyso_88 OG_Lyso_90 1 0.000000e+00 4.935803e-06 ; 0.361227 -4.935803e-06 0.000000e+00 4.761131e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 684 705 + CB_Lyso_88 C_Lyso_90 1 0.000000e+00 3.623235e-06 ; 0.352039 -3.623235e-06 0.000000e+00 2.626430e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 706 + CB_Lyso_88 O_Lyso_90 1 0.000000e+00 3.772195e-06 ; 0.353223 -3.772195e-06 0.000000e+00 3.495419e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 684 707 + CB_Lyso_88 N_Lyso_91 1 0.000000e+00 3.988026e-06 ; 0.354865 -3.988026e-06 0.000000e+00 2.510395e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 684 708 CB_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.204392e-04 ; 0.471408 -1.204392e-04 3.214959e-02 9.522902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 709 CB_Lyso_88 CB_Lyso_91 1 1.240961e-02 1.671034e-04 ; 0.487758 2.303939e-01 4.387425e-01 5.209720e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 710 CB_Lyso_88 CG_Lyso_91 1 1.095658e-02 1.392065e-04 ; 0.483056 2.155908e-01 7.206369e-01 1.137707e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 711 CB_Lyso_88 CD1_Lyso_91 1 6.667861e-03 4.652520e-05 ; 0.437136 2.389048e-01 5.527887e-01 5.572355e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 684 712 CB_Lyso_88 CD2_Lyso_91 1 6.667861e-03 4.652520e-05 ; 0.437136 2.389048e-01 5.527887e-01 5.572355e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 684 713 + CB_Lyso_88 CG_Lyso_92 1 0.000000e+00 6.565712e-06 ; 0.369919 -6.565712e-06 0.000000e+00 1.830592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 719 + CB_Lyso_88 OD1_Lyso_92 1 0.000000e+00 1.672192e-06 ; 0.330071 -1.672192e-06 0.000000e+00 1.695222e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 720 + CB_Lyso_88 OD2_Lyso_92 1 0.000000e+00 1.672192e-06 ; 0.330071 -1.672192e-06 0.000000e+00 1.695222e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 721 CB_Lyso_88 CA_Lyso_96 1 1.465937e-02 3.356184e-04 ; 0.532871 1.600755e-01 3.135999e-02 2.663500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 748 CB_Lyso_88 CB_Lyso_96 1 6.683749e-03 1.063324e-04 ; 0.501504 1.050303e-01 1.087339e-02 4.712500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 749 CB_Lyso_88 CG_Lyso_96 1 1.466684e-02 1.636588e-04 ; 0.472716 3.286045e-01 8.030969e-01 3.511000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 750 @@ -42604,9 +47594,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_88 N_Lyso_89 1 0.000000e+00 4.574019e-06 ; 0.358942 -4.574019e-06 9.999278e-01 8.336600e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 694 CG_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.337818e-05 ; 0.411214 -2.337818e-05 9.851861e-01 4.818874e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 695 CG_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.729823e-06 ; 0.352891 -3.729823e-06 1.771537e-03 4.986458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 696 + CG_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.063215e-06 ; 0.317847 -1.063215e-06 0.000000e+00 1.029706e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 685 697 CG_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.259044e-07 ; 0.279358 -2.259044e-07 2.748785e-03 6.257922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 685 698 CG_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.259044e-07 ; 0.279358 -2.259044e-07 2.748785e-03 6.257922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 685 699 - CG_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.865295e-05 ; 0.403548 -1.865295e-05 8.695250e-05 6.844125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 709 + CG_Lyso_88 C_Lyso_89 1 0.000000e+00 2.078320e-06 ; 0.336106 -2.078320e-06 0.000000e+00 1.505939e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 685 700 + CG_Lyso_88 O_Lyso_89 1 0.000000e+00 8.309197e-07 ; 0.311384 -8.309197e-07 0.000000e+00 1.391833e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 685 701 + CG_Lyso_88 N_Lyso_90 1 0.000000e+00 6.424147e-07 ; 0.304779 -6.424147e-07 0.000000e+00 1.068430e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 702 + CG_Lyso_88 CA_Lyso_90 1 0.000000e+00 6.994426e-06 ; 0.371874 -6.994426e-06 0.000000e+00 2.801227e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 703 + CG_Lyso_88 CB_Lyso_90 1 0.000000e+00 3.348750e-06 ; 0.349736 -3.348750e-06 0.000000e+00 2.060169e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 704 + CG_Lyso_88 OG_Lyso_90 1 0.000000e+00 5.801484e-07 ; 0.302200 -5.801484e-07 0.000000e+00 1.102300e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 685 705 + CG_Lyso_88 O_Lyso_90 1 0.000000e+00 9.937117e-07 ; 0.316062 -9.937117e-07 0.000000e+00 5.390713e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 685 707 CG_Lyso_88 CB_Lyso_91 1 8.141675e-03 7.621485e-05 ; 0.459079 2.174343e-01 9.456308e-02 1.016575e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 710 CG_Lyso_88 CG_Lyso_91 1 1.044574e-02 1.180446e-04 ; 0.473716 2.310851e-01 2.113060e-01 2.475940e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 711 CG_Lyso_88 CD1_Lyso_91 1 5.431827e-03 3.005493e-05 ; 0.420560 2.454235e-01 2.016652e-01 1.793220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 712 @@ -42620,18 +47617,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_88 NH1_Lyso_96 1 3.323612e-03 9.330471e-06 ; 0.375591 2.959764e-01 4.286431e-01 7.502500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 754 CG_Lyso_88 NH2_Lyso_96 1 3.323612e-03 9.330471e-06 ; 0.375591 2.959764e-01 4.286431e-01 7.502500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 755 CG_Lyso_88 CB_Lyso_99 1 5.286394e-03 4.539780e-05 ; 0.452528 1.538949e-01 2.784358e-02 1.843750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 770 - CG_Lyso_88 CG1_Lyso_100 1 0.000000e+00 1.256041e-05 ; 0.390466 -1.256041e-05 2.320000e-06 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 776 - CG_Lyso_88 CD_Lyso_100 1 0.000000e+00 5.637561e-06 ; 0.365251 -5.637561e-06 4.080025e-04 1.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 778 CD1_Lyso_88 C_Lyso_88 1 0.000000e+00 1.357629e-06 ; 0.324388 -1.357629e-06 1.000000e+00 8.957346e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 692 CD1_Lyso_88 O_Lyso_88 1 0.000000e+00 3.100205e-06 ; 0.347496 -3.100205e-06 9.995730e-01 2.755291e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 693 CD1_Lyso_88 N_Lyso_89 1 0.000000e+00 6.058198e-06 ; 0.367447 -6.058198e-06 9.722526e-01 3.735815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 686 694 CD1_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.404175e-05 ; 0.394111 -1.404175e-05 9.545252e-01 2.962690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 695 - CD1_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.049345e-05 ; 0.406725 -2.049345e-05 1.143234e-01 6.081917e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 696 - CD1_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.622690e-05 ; 0.415173 -2.622690e-05 4.662120e-02 1.789118e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 697 + CD1_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.983336e-06 ; 0.361515 -4.983336e-06 0.000000e+00 6.446448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 696 + CD1_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.872668e-06 ; 0.333200 -1.872668e-06 0.000000e+00 1.819874e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 697 CD1_Lyso_88 OD1_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 686 698 CD1_Lyso_88 OD2_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 686 699 - CD1_Lyso_88 C_Lyso_89 1 0.000000e+00 4.823830e-06 ; 0.360537 -4.823830e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 700 - CD1_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.694256e-05 ; 0.400327 -1.694256e-05 2.113625e-04 1.486025e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 709 + CD1_Lyso_88 C_Lyso_89 1 0.000000e+00 2.450442e-06 ; 0.340751 -2.450442e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 700 + CD1_Lyso_88 O_Lyso_89 1 0.000000e+00 2.014829e-06 ; 0.335238 -2.014829e-06 0.000000e+00 1.354047e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 701 + CD1_Lyso_88 N_Lyso_90 1 0.000000e+00 9.436224e-07 ; 0.314702 -9.436224e-07 0.000000e+00 2.092961e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 686 702 + CD1_Lyso_88 CA_Lyso_90 1 0.000000e+00 1.045461e-05 ; 0.384541 -1.045461e-05 0.000000e+00 5.821454e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 703 + CD1_Lyso_88 CB_Lyso_90 1 0.000000e+00 6.432703e-06 ; 0.369289 -6.432703e-06 0.000000e+00 3.494859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 704 + CD1_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.934985e-06 ; 0.334110 -1.934985e-06 0.000000e+00 1.614568e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 686 705 + CD1_Lyso_88 C_Lyso_90 1 0.000000e+00 2.858898e-06 ; 0.345157 -2.858898e-06 0.000000e+00 2.775117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 706 + CD1_Lyso_88 O_Lyso_90 1 0.000000e+00 9.941191e-07 ; 0.316072 -9.941191e-07 0.000000e+00 5.408117e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 707 CD1_Lyso_88 CB_Lyso_91 1 8.750050e-03 7.297230e-05 ; 0.450323 2.623029e-01 2.242268e-01 1.302655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 710 CD1_Lyso_88 CG_Lyso_91 1 7.510923e-03 6.769282e-05 ; 0.456186 2.083454e-01 3.172582e-01 5.758055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 711 CD1_Lyso_88 CD1_Lyso_91 1 2.771573e-03 7.745240e-06 ; 0.375305 2.479465e-01 4.140633e-01 3.507397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 712 @@ -42648,21 +47649,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_88 O_Lyso_96 1 2.454478e-03 7.088093e-06 ; 0.377365 2.124852e-01 8.597306e-02 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 757 CD1_Lyso_88 CA_Lyso_99 1 1.244105e-02 1.586663e-04 ; 0.483361 2.438760e-01 1.572876e-01 5.000750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 769 CD1_Lyso_88 CB_Lyso_99 1 4.024471e-03 1.261501e-05 ; 0.382557 3.209742e-01 6.934295e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 770 - CD1_Lyso_88 C_Lyso_99 1 0.000000e+00 3.484285e-06 ; 0.350894 -3.484285e-06 1.549375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 771 - CD1_Lyso_88 CA_Lyso_100 1 0.000000e+00 2.094115e-05 ; 0.407458 -2.094115e-05 2.761500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 774 - CD1_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.596585e-05 ; 0.398351 -1.596585e-05 3.343950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 775 CD1_Lyso_88 CG1_Lyso_100 1 9.256092e-03 7.509097e-05 ; 0.448257 2.852382e-01 3.486236e-01 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 776 CD1_Lyso_88 CD_Lyso_100 1 6.533070e-03 4.072184e-05 ; 0.428994 2.620277e-01 2.230426e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 778 CD2_Lyso_88 C_Lyso_88 1 0.000000e+00 1.357629e-06 ; 0.324388 -1.357629e-06 1.000000e+00 8.957346e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 692 CD2_Lyso_88 O_Lyso_88 1 0.000000e+00 3.100205e-06 ; 0.347496 -3.100205e-06 9.995730e-01 2.755291e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 693 CD2_Lyso_88 N_Lyso_89 1 0.000000e+00 6.058198e-06 ; 0.367447 -6.058198e-06 9.722526e-01 3.735815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 687 694 CD2_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.404175e-05 ; 0.394111 -1.404175e-05 9.545252e-01 2.962690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 695 - CD2_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.049345e-05 ; 0.406725 -2.049345e-05 1.143234e-01 6.081917e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 696 - CD2_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.622690e-05 ; 0.415173 -2.622690e-05 4.662120e-02 1.789118e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 697 + CD2_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.983336e-06 ; 0.361515 -4.983336e-06 0.000000e+00 6.446448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 696 + CD2_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.872668e-06 ; 0.333200 -1.872668e-06 0.000000e+00 1.819874e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 697 CD2_Lyso_88 OD1_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 687 698 CD2_Lyso_88 OD2_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 687 699 - CD2_Lyso_88 C_Lyso_89 1 0.000000e+00 4.823830e-06 ; 0.360537 -4.823830e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 700 - CD2_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.694256e-05 ; 0.400327 -1.694256e-05 2.113625e-04 1.486025e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 709 + CD2_Lyso_88 C_Lyso_89 1 0.000000e+00 2.450442e-06 ; 0.340751 -2.450442e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 700 + CD2_Lyso_88 O_Lyso_89 1 0.000000e+00 2.014829e-06 ; 0.335238 -2.014829e-06 0.000000e+00 1.354047e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 701 + CD2_Lyso_88 N_Lyso_90 1 0.000000e+00 9.436224e-07 ; 0.314702 -9.436224e-07 0.000000e+00 2.092961e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 687 702 + CD2_Lyso_88 CA_Lyso_90 1 0.000000e+00 1.045461e-05 ; 0.384541 -1.045461e-05 0.000000e+00 5.821454e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 703 + CD2_Lyso_88 CB_Lyso_90 1 0.000000e+00 6.432703e-06 ; 0.369289 -6.432703e-06 0.000000e+00 3.494859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 704 + CD2_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.934985e-06 ; 0.334110 -1.934985e-06 0.000000e+00 1.614568e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 687 705 + CD2_Lyso_88 C_Lyso_90 1 0.000000e+00 2.858898e-06 ; 0.345157 -2.858898e-06 0.000000e+00 2.775117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 706 + CD2_Lyso_88 O_Lyso_90 1 0.000000e+00 9.941191e-07 ; 0.316072 -9.941191e-07 0.000000e+00 5.408117e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 707 CD2_Lyso_88 CB_Lyso_91 1 8.750050e-03 7.297230e-05 ; 0.450323 2.623029e-01 2.242268e-01 1.302655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 710 CD2_Lyso_88 CG_Lyso_91 1 7.510923e-03 6.769282e-05 ; 0.456186 2.083454e-01 3.172582e-01 5.758055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 711 CD2_Lyso_88 CD1_Lyso_91 1 2.771573e-03 7.745240e-06 ; 0.375305 2.479465e-01 4.140633e-01 3.507397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 712 @@ -42679,24 +47683,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_88 O_Lyso_96 1 2.454478e-03 7.088093e-06 ; 0.377365 2.124852e-01 8.597306e-02 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 757 CD2_Lyso_88 CA_Lyso_99 1 1.244105e-02 1.586663e-04 ; 0.483361 2.438760e-01 1.572876e-01 5.000750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 769 CD2_Lyso_88 CB_Lyso_99 1 4.024471e-03 1.261501e-05 ; 0.382557 3.209742e-01 6.934295e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 770 - CD2_Lyso_88 C_Lyso_99 1 0.000000e+00 3.484285e-06 ; 0.350894 -3.484285e-06 1.549375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 771 - CD2_Lyso_88 CA_Lyso_100 1 0.000000e+00 2.094115e-05 ; 0.407458 -2.094115e-05 2.761500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 774 - CD2_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.596585e-05 ; 0.398351 -1.596585e-05 3.343950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 775 CD2_Lyso_88 CG1_Lyso_100 1 9.256092e-03 7.509097e-05 ; 0.448257 2.852382e-01 3.486236e-01 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 776 CD2_Lyso_88 CD_Lyso_100 1 6.533070e-03 4.072184e-05 ; 0.428994 2.620277e-01 2.230426e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 778 CE1_Lyso_88 C_Lyso_88 1 1.188281e-03 4.908268e-06 ; 0.400561 7.192011e-02 9.000663e-01 2.255486e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 692 CE1_Lyso_88 O_Lyso_88 1 1.147522e-03 3.359919e-06 ; 0.378235 9.797913e-02 4.640578e-01 7.043090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 693 - CE1_Lyso_88 N_Lyso_89 1 0.000000e+00 5.306032e-06 ; 0.363411 -5.306032e-06 7.268725e-02 9.115451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 694 - CE1_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.265476e-05 ; 0.410138 -2.265476e-05 2.663774e-01 1.162054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 695 - CE1_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.221270e-06 ; 0.356550 -4.221270e-06 9.496825e-04 2.528892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 696 - CE1_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.734912e-06 ; 0.343884 -2.734912e-06 7.397675e-04 8.622602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 697 - CE1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 698 - CE1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 699 + CE1_Lyso_88 N_Lyso_89 1 0.000000e+00 1.205171e-06 ; 0.321184 -1.205171e-06 0.000000e+00 9.614890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 694 + CE1_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.045614e-05 ; 0.384545 -1.045614e-05 0.000000e+00 1.208539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 695 + CE1_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.694321e-06 ; 0.352610 -3.694321e-06 0.000000e+00 2.649569e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 696 + CE1_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.756248e-06 ; 0.331423 -1.756248e-06 0.000000e+00 8.565670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 697 + CE1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 698 + CE1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 699 + CE1_Lyso_88 C_Lyso_89 1 0.000000e+00 1.832681e-06 ; 0.332601 -1.832681e-06 0.000000e+00 5.593605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 700 + CE1_Lyso_88 O_Lyso_89 1 0.000000e+00 1.867611e-06 ; 0.333125 -1.867611e-06 0.000000e+00 9.846856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 701 + CE1_Lyso_88 N_Lyso_90 1 0.000000e+00 5.096388e-07 ; 0.298955 -5.096388e-07 0.000000e+00 7.087220e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 702 + CE1_Lyso_88 CA_Lyso_90 1 0.000000e+00 9.951668e-06 ; 0.382964 -9.951668e-06 0.000000e+00 4.634012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 703 + CE1_Lyso_88 CB_Lyso_90 1 0.000000e+00 7.738070e-06 ; 0.375019 -7.738070e-06 0.000000e+00 2.825684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 704 + CE1_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.962133e-06 ; 0.334498 -1.962133e-06 0.000000e+00 1.457810e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 688 705 + CE1_Lyso_88 C_Lyso_90 1 0.000000e+00 2.709597e-06 ; 0.343618 -2.709597e-06 0.000000e+00 1.905592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 706 + CE1_Lyso_88 O_Lyso_90 1 0.000000e+00 9.398226e-07 ; 0.314596 -9.398226e-07 0.000000e+00 3.519520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 707 + CE1_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.360082e-05 ; 0.393064 -1.360082e-05 0.000000e+00 1.897297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 709 CE1_Lyso_88 CB_Lyso_91 1 4.435460e-03 4.430725e-05 ; 0.464076 1.110050e-01 2.025139e-02 2.392155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 710 CE1_Lyso_88 CG_Lyso_91 1 3.941200e-03 5.233930e-05 ; 0.486631 7.419404e-02 4.409600e-02 1.057698e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 711 CE1_Lyso_88 CD1_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 712 CE1_Lyso_88 CD2_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 713 - CE1_Lyso_88 N_Lyso_96 1 0.000000e+00 1.672077e-06 ; 0.330069 -1.672077e-06 7.075975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 747 + CE1_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.649172e-06 ; 0.342972 -2.649172e-06 0.000000e+00 1.636665e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 719 CE1_Lyso_88 CA_Lyso_96 1 3.101456e-03 7.080965e-06 ; 0.362873 3.396087e-01 9.924985e-01 7.520500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 748 CE1_Lyso_88 CB_Lyso_96 1 1.770737e-03 2.305714e-06 ; 0.330452 3.399714e-01 9.994507e-01 7.814000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 749 CE1_Lyso_88 CG_Lyso_96 1 1.391738e-03 1.424216e-06 ; 0.317446 3.400000e-01 1.000000e+00 9.992250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 750 @@ -42707,8 +47717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_88 NH2_Lyso_96 1 1.124227e-03 9.485569e-07 ; 0.307398 3.331077e-01 8.757932e-01 1.764175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 755 CE1_Lyso_88 C_Lyso_96 1 4.261934e-03 1.426854e-05 ; 0.386778 3.182541e-01 6.580664e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 756 CE1_Lyso_88 O_Lyso_96 1 1.873115e-03 2.813288e-06 ; 0.338409 3.117848e-01 5.810402e-01 4.869750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 757 - CE1_Lyso_88 N_Lyso_97 1 0.000000e+00 2.008066e-06 ; 0.335144 -2.008066e-06 1.647325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 758 - CE1_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.432638e-05 ; 0.394771 -1.432638e-05 7.606250e-04 6.419000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 759 CE1_Lyso_88 CA_Lyso_99 1 1.208113e-02 1.411403e-04 ; 0.476348 2.585260e-01 2.085086e-01 4.797750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 769 CE1_Lyso_88 CB_Lyso_99 1 3.979056e-03 1.297982e-05 ; 0.385107 3.049520e-01 5.094541e-01 2.519500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 770 CE1_Lyso_88 C_Lyso_99 1 2.025117e-03 1.365873e-05 ; 0.434670 7.506370e-02 6.108502e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 771 @@ -42719,17 +47727,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_88 CD_Lyso_100 1 3.314714e-03 8.212332e-06 ; 0.367849 3.344766e-01 8.991686e-01 6.632750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 778 CE2_Lyso_88 C_Lyso_88 1 1.188281e-03 4.908268e-06 ; 0.400561 7.192011e-02 9.000663e-01 2.255486e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 692 CE2_Lyso_88 O_Lyso_88 1 1.147522e-03 3.359919e-06 ; 0.378235 9.797913e-02 4.640578e-01 7.043090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 693 - CE2_Lyso_88 N_Lyso_89 1 0.000000e+00 5.306032e-06 ; 0.363411 -5.306032e-06 7.268725e-02 9.115451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 694 - CE2_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.265476e-05 ; 0.410138 -2.265476e-05 2.663774e-01 1.162054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 695 - CE2_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.221270e-06 ; 0.356550 -4.221270e-06 9.496825e-04 2.528892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 696 - CE2_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.734912e-06 ; 0.343884 -2.734912e-06 7.397675e-04 8.622602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 697 - CE2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 698 - CE2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 699 + CE2_Lyso_88 N_Lyso_89 1 0.000000e+00 1.205171e-06 ; 0.321184 -1.205171e-06 0.000000e+00 9.614890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 694 + CE2_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.045614e-05 ; 0.384545 -1.045614e-05 0.000000e+00 1.208539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 695 + CE2_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.694321e-06 ; 0.352610 -3.694321e-06 0.000000e+00 2.649569e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 696 + CE2_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.756248e-06 ; 0.331423 -1.756248e-06 0.000000e+00 8.565670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 697 + CE2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 698 + CE2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 699 + CE2_Lyso_88 C_Lyso_89 1 0.000000e+00 1.832681e-06 ; 0.332601 -1.832681e-06 0.000000e+00 5.593605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 700 + CE2_Lyso_88 O_Lyso_89 1 0.000000e+00 1.867611e-06 ; 0.333125 -1.867611e-06 0.000000e+00 9.846856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 701 + CE2_Lyso_88 N_Lyso_90 1 0.000000e+00 5.096388e-07 ; 0.298955 -5.096388e-07 0.000000e+00 7.087220e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 702 + CE2_Lyso_88 CA_Lyso_90 1 0.000000e+00 9.951668e-06 ; 0.382964 -9.951668e-06 0.000000e+00 4.634012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 703 + CE2_Lyso_88 CB_Lyso_90 1 0.000000e+00 7.738070e-06 ; 0.375019 -7.738070e-06 0.000000e+00 2.825684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 704 + CE2_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.962133e-06 ; 0.334498 -1.962133e-06 0.000000e+00 1.457810e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 689 705 + CE2_Lyso_88 C_Lyso_90 1 0.000000e+00 2.709597e-06 ; 0.343618 -2.709597e-06 0.000000e+00 1.905592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 706 + CE2_Lyso_88 O_Lyso_90 1 0.000000e+00 9.398226e-07 ; 0.314596 -9.398226e-07 0.000000e+00 3.519520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 707 + CE2_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.360082e-05 ; 0.393064 -1.360082e-05 0.000000e+00 1.897297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 709 CE2_Lyso_88 CB_Lyso_91 1 4.435460e-03 4.430725e-05 ; 0.464076 1.110050e-01 2.025139e-02 2.392155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 710 CE2_Lyso_88 CG_Lyso_91 1 3.941200e-03 5.233930e-05 ; 0.486631 7.419404e-02 4.409600e-02 1.057698e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 711 CE2_Lyso_88 CD1_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 712 CE2_Lyso_88 CD2_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 713 - CE2_Lyso_88 N_Lyso_96 1 0.000000e+00 1.672077e-06 ; 0.330069 -1.672077e-06 7.075975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 747 + CE2_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.649172e-06 ; 0.342972 -2.649172e-06 0.000000e+00 1.636665e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 719 CE2_Lyso_88 CA_Lyso_96 1 3.101456e-03 7.080965e-06 ; 0.362873 3.396087e-01 9.924985e-01 7.520500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 748 CE2_Lyso_88 CB_Lyso_96 1 1.770737e-03 2.305714e-06 ; 0.330452 3.399714e-01 9.994507e-01 7.814000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 749 CE2_Lyso_88 CG_Lyso_96 1 1.391738e-03 1.424216e-06 ; 0.317446 3.400000e-01 1.000000e+00 9.992250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 750 @@ -42740,8 +47757,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_88 NH2_Lyso_96 1 1.124227e-03 9.485569e-07 ; 0.307398 3.331077e-01 8.757932e-01 1.764175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 755 CE2_Lyso_88 C_Lyso_96 1 4.261934e-03 1.426854e-05 ; 0.386778 3.182541e-01 6.580664e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 756 CE2_Lyso_88 O_Lyso_96 1 1.873115e-03 2.813288e-06 ; 0.338409 3.117848e-01 5.810402e-01 4.869750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 757 - CE2_Lyso_88 N_Lyso_97 1 0.000000e+00 2.008066e-06 ; 0.335144 -2.008066e-06 1.647325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 758 - CE2_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.432638e-05 ; 0.394771 -1.432638e-05 7.606250e-04 6.419000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 759 CE2_Lyso_88 CA_Lyso_99 1 1.208113e-02 1.411403e-04 ; 0.476348 2.585260e-01 2.085086e-01 4.797750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 769 CE2_Lyso_88 CB_Lyso_99 1 3.979056e-03 1.297982e-05 ; 0.385107 3.049520e-01 5.094541e-01 2.519500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 770 CE2_Lyso_88 C_Lyso_99 1 2.025117e-03 1.365873e-05 ; 0.434670 7.506370e-02 6.108502e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 771 @@ -42752,9 +47767,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_88 CD_Lyso_100 1 3.314714e-03 8.212332e-06 ; 0.367849 3.344766e-01 8.991686e-01 6.632750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 778 CZ_Lyso_88 C_Lyso_88 1 0.000000e+00 3.238295e-06 ; 0.348760 -3.238295e-06 3.491567e-02 2.373643e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 692 CZ_Lyso_88 O_Lyso_88 1 0.000000e+00 4.762072e-06 ; 0.360150 -4.762072e-06 5.630190e-03 1.496663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 693 - CZ_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.119107e-05 ; 0.386728 -1.119107e-05 2.501375e-04 4.143235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 695 - CZ_Lyso_88 CD1_Lyso_91 1 0.000000e+00 2.588186e-06 ; 0.342307 -2.588186e-06 1.616175e-03 9.154227e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 712 - CZ_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.588186e-06 ; 0.342307 -2.588186e-06 1.616175e-03 9.154227e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 713 + CZ_Lyso_88 N_Lyso_89 1 0.000000e+00 6.482279e-07 ; 0.305008 -6.482279e-07 0.000000e+00 1.534760e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 690 694 + CZ_Lyso_88 CA_Lyso_89 1 0.000000e+00 7.697932e-06 ; 0.374856 -7.697932e-06 2.501375e-04 4.143235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 695 + CZ_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.657607e-06 ; 0.343063 -2.657607e-06 0.000000e+00 1.056583e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 696 + CZ_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.989063e-06 ; 0.346440 -2.989063e-06 0.000000e+00 3.851315e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 697 + CZ_Lyso_88 OD1_Lyso_89 1 0.000000e+00 7.498381e-07 ; 0.308731 -7.498381e-07 0.000000e+00 3.162677e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 690 698 + CZ_Lyso_88 OD2_Lyso_89 1 0.000000e+00 7.498381e-07 ; 0.308731 -7.498381e-07 0.000000e+00 3.162677e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 690 699 + CZ_Lyso_88 C_Lyso_89 1 0.000000e+00 1.306989e-06 ; 0.323362 -1.306989e-06 0.000000e+00 2.184387e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 700 + CZ_Lyso_88 O_Lyso_89 1 0.000000e+00 1.084532e-06 ; 0.318373 -1.084532e-06 0.000000e+00 6.426485e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 701 + CZ_Lyso_88 CA_Lyso_90 1 0.000000e+00 7.750022e-06 ; 0.375067 -7.750022e-06 0.000000e+00 2.754057e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 703 + CZ_Lyso_88 CB_Lyso_90 1 0.000000e+00 5.478561e-06 ; 0.364381 -5.478561e-06 0.000000e+00 1.829480e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 704 + CZ_Lyso_88 OG_Lyso_90 1 0.000000e+00 9.751348e-07 ; 0.315565 -9.751348e-07 0.000000e+00 9.298115e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 690 705 + CZ_Lyso_88 O_Lyso_90 1 0.000000e+00 8.839372e-07 ; 0.312993 -8.839372e-07 0.000000e+00 2.261840e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 707 + CZ_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.331721e-05 ; 0.392375 -1.331721e-05 0.000000e+00 1.645870e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 709 + CZ_Lyso_88 CB_Lyso_91 1 0.000000e+00 6.933743e-06 ; 0.371604 -6.933743e-06 0.000000e+00 2.677240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 710 + CZ_Lyso_88 CG_Lyso_91 1 0.000000e+00 6.378571e-06 ; 0.369029 -6.378571e-06 0.000000e+00 1.219148e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 711 + CZ_Lyso_88 CD1_Lyso_91 1 0.000000e+00 2.332562e-06 ; 0.339354 -2.332562e-06 1.380875e-04 7.059807e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 712 + CZ_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.332562e-06 ; 0.339354 -2.332562e-06 1.380875e-04 7.059807e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 713 + CZ_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.643070e-06 ; 0.342906 -2.643070e-06 0.000000e+00 1.611710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 719 CZ_Lyso_88 CA_Lyso_96 1 6.754315e-03 3.473902e-05 ; 0.415470 3.283107e-01 7.985696e-01 9.977250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 748 CZ_Lyso_88 CB_Lyso_96 1 2.541159e-03 4.770668e-06 ; 0.351230 3.383954e-01 9.695955e-01 9.482000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 749 CZ_Lyso_88 CG_Lyso_96 1 1.821175e-03 2.439238e-06 ; 0.332009 3.399296e-01 9.986465e-01 7.965250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 750 @@ -42765,12 +47795,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_88 NH2_Lyso_96 1 1.549876e-03 1.894018e-06 ; 0.326975 3.170661e-01 6.431945e-01 7.352750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 690 755 CZ_Lyso_88 C_Lyso_96 1 5.125534e-03 2.687813e-05 ; 0.416815 2.443538e-01 1.587405e-01 4.660000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 756 CZ_Lyso_88 O_Lyso_96 1 2.376554e-03 6.867052e-06 ; 0.377402 2.056199e-01 7.533369e-02 2.605000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 757 - CZ_Lyso_88 CA_Lyso_99 1 0.000000e+00 2.413945e-05 ; 0.412313 -2.413945e-05 5.557500e-06 7.503500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 769 CZ_Lyso_88 CB_Lyso_99 1 3.601366e-03 2.847397e-05 ; 0.446338 1.138745e-01 1.289067e-02 4.765250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 770 - CZ_Lyso_88 CA_Lyso_100 1 0.000000e+00 1.728554e-05 ; 0.400996 -1.728554e-05 1.725700e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 774 CZ_Lyso_88 CB_Lyso_100 1 1.014370e-02 1.437110e-04 ; 0.491906 1.789958e-01 4.513281e-02 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 775 CZ_Lyso_88 CG1_Lyso_100 1 5.603641e-03 2.455192e-05 ; 0.404516 3.197388e-01 6.771385e-01 4.999500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 776 CZ_Lyso_88 CD_Lyso_100 1 4.690905e-03 1.704419e-05 ; 0.392091 3.227579e-01 7.176433e-01 1.425975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 778 + OH_Lyso_88 O_Lyso_89 1 0.000000e+00 2.644830e-07 ; 0.283052 -2.644830e-07 0.000000e+00 7.749900e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 691 701 + OH_Lyso_88 CA_Lyso_90 1 0.000000e+00 2.339383e-06 ; 0.339436 -2.339383e-06 0.000000e+00 6.477805e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 703 + OH_Lyso_88 CB_Lyso_90 1 0.000000e+00 2.091884e-06 ; 0.336288 -2.091884e-06 0.000000e+00 7.372612e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 704 + OH_Lyso_88 OG_Lyso_90 1 0.000000e+00 5.786824e-07 ; 0.302137 -5.786824e-07 0.000000e+00 3.923597e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 691 705 + OH_Lyso_88 CA_Lyso_91 1 0.000000e+00 5.974752e-06 ; 0.367023 -5.974752e-06 0.000000e+00 1.892485e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 709 + OH_Lyso_88 CB_Lyso_91 1 0.000000e+00 3.183667e-06 ; 0.348266 -3.183667e-06 0.000000e+00 3.690705e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 710 + OH_Lyso_88 CG_Lyso_91 1 0.000000e+00 6.259388e-06 ; 0.368449 -6.259388e-06 0.000000e+00 1.271332e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 711 + OH_Lyso_88 CD1_Lyso_91 1 0.000000e+00 3.226352e-06 ; 0.348652 -3.226352e-06 0.000000e+00 8.400922e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 712 + OH_Lyso_88 CD2_Lyso_91 1 0.000000e+00 3.226352e-06 ; 0.348652 -3.226352e-06 0.000000e+00 8.400922e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 713 + OH_Lyso_88 CB_Lyso_92 1 0.000000e+00 2.814089e-06 ; 0.344703 -2.814089e-06 0.000000e+00 1.548275e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 718 + OH_Lyso_88 CG_Lyso_92 1 0.000000e+00 1.212788e-06 ; 0.321353 -1.212788e-06 0.000000e+00 2.162015e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 691 719 + OH_Lyso_88 OD1_Lyso_92 1 0.000000e+00 3.044948e-07 ; 0.286395 -3.044948e-07 0.000000e+00 1.812687e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 691 720 + OH_Lyso_88 OD2_Lyso_92 1 0.000000e+00 3.044948e-07 ; 0.286395 -3.044948e-07 0.000000e+00 1.812687e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 691 721 OH_Lyso_88 CA_Lyso_96 1 4.860651e-03 1.922100e-05 ; 0.397662 3.072931e-01 5.329291e-01 1.955425e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 748 OH_Lyso_88 CB_Lyso_96 1 1.867232e-03 2.625395e-06 ; 0.334708 3.320029e-01 8.573711e-01 1.000575e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 749 OH_Lyso_88 CG_Lyso_96 1 2.469587e-03 4.539984e-06 ; 0.350003 3.358414e-01 9.230958e-01 1.698425e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 750 @@ -42781,10 +47822,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_88 NH2_Lyso_96 1 9.816647e-04 8.352956e-07 ; 0.307831 2.884205e-01 3.706395e-01 2.045075e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 755 OH_Lyso_88 C_Lyso_96 1 2.385046e-03 6.074341e-06 ; 0.369545 2.341177e-01 1.303600e-01 2.500750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 691 756 OH_Lyso_88 O_Lyso_96 1 1.045002e-03 1.328489e-06 ; 0.329135 2.055023e-01 7.516345e-02 6.291750e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 691 757 - OH_Lyso_88 N_Lyso_97 1 0.000000e+00 7.147121e-07 ; 0.307499 -7.147121e-07 8.628475e-04 9.105000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 758 - OH_Lyso_88 CA_Lyso_99 1 0.000000e+00 6.976825e-06 ; 0.371796 -6.976825e-06 3.498000e-04 5.000500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 769 - OH_Lyso_88 CB_Lyso_99 1 0.000000e+00 2.372972e-06 ; 0.339840 -2.372972e-06 5.670475e-04 5.034250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 770 - OH_Lyso_88 N_Lyso_100 1 0.000000e+00 1.260249e-06 ; 0.322382 -1.260249e-06 3.955000e-06 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 773 OH_Lyso_88 CB_Lyso_100 1 6.772276e-03 4.851096e-05 ; 0.439054 2.363575e-01 1.361014e-01 3.150500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 775 OH_Lyso_88 CG1_Lyso_100 1 1.491396e-03 1.751281e-06 ; 0.324808 3.175194e-01 6.488295e-01 7.341250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 776 OH_Lyso_88 CD_Lyso_100 1 1.426565e-03 1.574997e-06 ; 0.321488 3.230306e-01 7.214186e-01 1.432825e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 778 @@ -42795,8 +47832,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_88 N_Lyso_90 1 0.000000e+00 8.506957e-07 ; 0.311995 -8.506957e-07 9.999998e-01 9.827827e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 702 C_Lyso_88 CA_Lyso_90 1 0.000000e+00 4.331931e-06 ; 0.357320 -4.331931e-06 1.000000e+00 8.970370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 703 C_Lyso_88 CB_Lyso_90 1 0.000000e+00 1.460536e-05 ; 0.395405 -1.460536e-05 5.083863e-01 2.545050e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 704 - C_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.308005e-06 ; 0.323383 -1.308005e-06 1.653600e-04 7.687182e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 692 705 + C_Lyso_88 OG_Lyso_90 1 0.000000e+00 9.301348e-07 ; 0.314325 -9.301348e-07 1.653600e-04 7.687182e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 692 705 C_Lyso_88 C_Lyso_90 1 3.193544e-03 1.526893e-05 ; 0.410446 1.669848e-01 9.763080e-01 3.927347e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 692 706 + C_Lyso_88 O_Lyso_90 1 0.000000e+00 5.536030e-07 ; 0.301023 -5.536030e-07 0.000000e+00 3.524144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 692 707 C_Lyso_88 N_Lyso_91 1 1.624505e-03 2.436042e-06 ; 0.338320 2.708305e-01 9.995142e-01 5.450872e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 708 C_Lyso_88 CA_Lyso_91 1 5.516342e-03 2.810098e-05 ; 0.414806 2.707204e-01 9.992359e-01 5.460912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 709 C_Lyso_88 CB_Lyso_91 1 4.081049e-03 1.429432e-05 ; 0.389701 2.912864e-01 9.980223e-01 3.671705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 710 @@ -42805,7 +47843,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_88 CD2_Lyso_91 1 6.526737e-03 3.686225e-05 ; 0.422002 2.889018e-01 5.245246e-01 2.020325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 692 713 C_Lyso_88 C_Lyso_91 1 5.189029e-03 3.455387e-05 ; 0.433746 1.948119e-01 6.118810e-02 1.106575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 692 714 C_Lyso_88 O_Lyso_91 1 3.042896e-03 1.057211e-05 ; 0.389176 2.189539e-01 9.736903e-02 4.856525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 692 715 - C_Lyso_88 CA_Lyso_96 1 0.000000e+00 2.405769e-05 ; 0.412197 -2.405769e-05 5.790000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 748 C_Lyso_88 CG_Lyso_96 1 8.470032e-03 5.483918e-05 ; 0.431719 3.270537e-01 7.794861e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 750 C_Lyso_88 CD_Lyso_96 1 9.161212e-03 6.473909e-05 ; 0.438062 3.241002e-01 7.364201e-01 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 751 C_Lyso_88 NE_Lyso_96 1 2.549652e-03 4.831590e-06 ; 0.351778 3.363659e-01 9.324592e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 752 @@ -42822,7 +47859,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_88 N_Lyso_90 1 0.000000e+00 1.091215e-06 ; 0.318537 -1.091215e-06 1.000000e+00 8.264212e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 702 O_Lyso_88 CA_Lyso_90 1 0.000000e+00 3.287692e-06 ; 0.349200 -3.287692e-06 9.995543e-01 6.860479e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 703 O_Lyso_88 CB_Lyso_90 1 0.000000e+00 2.149031e-06 ; 0.337044 -2.149031e-06 3.592585e-03 2.809947e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 704 - O_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.290842e-06 ; 0.323027 -1.290842e-06 1.905750e-05 1.438294e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 693 705 + O_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.050577e-06 ; 0.317531 -1.050577e-06 1.905750e-05 1.438294e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 693 705 O_Lyso_88 C_Lyso_90 1 1.481414e-03 3.002670e-06 ; 0.355745 1.827197e-01 9.738616e-01 2.894102e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 693 706 O_Lyso_88 O_Lyso_90 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.806163e-01 9.221243e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 693 707 O_Lyso_88 N_Lyso_91 1 3.643344e-04 1.297095e-07 ; 0.266223 2.558401e-01 9.989950e-01 7.269667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 708 @@ -42833,15 +47870,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_88 CD2_Lyso_91 1 2.840573e-03 8.826388e-06 ; 0.382000 2.285434e-01 3.541998e-01 4.358300e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 693 713 O_Lyso_88 C_Lyso_91 1 2.793520e-03 5.819311e-06 ; 0.357372 3.352524e-01 9.126928e-01 9.433350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 693 714 O_Lyso_88 O_Lyso_91 1 8.272209e-04 6.274988e-07 ; 0.301994 2.726278e-01 9.996085e-01 5.266075e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 693 715 - O_Lyso_88 N_Lyso_92 1 0.000000e+00 8.917522e-07 ; 0.313223 -8.917522e-07 5.255000e-06 1.280725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 716 - O_Lyso_88 CA_Lyso_92 1 0.000000e+00 5.763640e-06 ; 0.365924 -5.763640e-06 1.140625e-04 4.709675e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 717 - O_Lyso_88 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 693 720 - O_Lyso_88 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 693 721 + O_Lyso_88 OD1_Lyso_92 1 0.000000e+00 2.477495e-06 ; 0.341063 -2.477495e-06 0.000000e+00 1.644340e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 693 720 + O_Lyso_88 OD2_Lyso_92 1 0.000000e+00 2.477495e-06 ; 0.341063 -2.477495e-06 0.000000e+00 1.644340e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 693 721 O_Lyso_88 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 723 O_Lyso_88 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 728 O_Lyso_88 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 735 O_Lyso_88 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 746 - O_Lyso_88 CA_Lyso_96 1 0.000000e+00 4.809848e-06 ; 0.360449 -4.809848e-06 5.124175e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 748 O_Lyso_88 CB_Lyso_96 1 1.806574e-03 1.045004e-05 ; 0.423686 7.807889e-02 6.473402e-03 1.950000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 749 O_Lyso_88 CG_Lyso_96 1 2.235259e-03 3.688956e-06 ; 0.343766 3.386042e-01 9.734987e-01 3.128000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 750 O_Lyso_88 CD_Lyso_96 1 2.396432e-03 4.241380e-06 ; 0.347795 3.385034e-01 9.716125e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 751 @@ -42938,13 +47972,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.426436e-06 ; 0.325727 -1.426436e-06 4.422527e-01 7.644856e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 694 699 N_Lyso_89 CA_Lyso_90 1 0.000000e+00 3.999735e-06 ; 0.354952 -3.999735e-06 1.000000e+00 9.999076e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 703 N_Lyso_89 CB_Lyso_90 1 0.000000e+00 6.031386e-06 ; 0.367312 -6.031386e-06 3.255010e-01 1.673735e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 704 - N_Lyso_89 OG_Lyso_90 1 0.000000e+00 6.698504e-07 ; 0.305843 -6.698504e-07 3.970250e-05 1.801719e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 694 705 + N_Lyso_89 OG_Lyso_90 1 0.000000e+00 3.060148e-07 ; 0.286514 -3.060148e-07 3.970250e-05 1.801719e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 694 705 N_Lyso_89 C_Lyso_90 1 0.000000e+00 1.985621e-06 ; 0.334830 -1.985621e-06 8.644464e-02 2.260139e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 694 706 + N_Lyso_89 O_Lyso_90 1 0.000000e+00 1.903088e-07 ; 0.275394 -1.903088e-07 0.000000e+00 1.151053e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 694 707 N_Lyso_89 N_Lyso_91 1 4.089303e-03 1.381804e-05 ; 0.387376 3.025465e-01 5.990727e-01 1.774625e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 708 N_Lyso_89 CA_Lyso_91 1 1.159916e-02 1.313945e-04 ; 0.473906 2.559857e-01 1.985615e-01 4.487625e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 709 N_Lyso_89 CB_Lyso_91 1 3.130550e-03 2.396502e-05 ; 0.443942 1.022359e-01 1.030415e-02 2.050950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 710 N_Lyso_89 CG_Lyso_91 1 9.137461e-03 9.576197e-05 ; 0.467801 2.179707e-01 1.122564e-01 1.692920e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 711 - N_Lyso_89 CD_Lyso_96 1 0.000000e+00 4.273369e-06 ; 0.356915 -4.273369e-06 4.976975e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 751 N_Lyso_89 NE_Lyso_96 1 2.707847e-03 9.728431e-06 ; 0.391354 1.884281e-01 5.411500e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 752 N_Lyso_89 CZ_Lyso_96 1 4.789479e-03 2.103358e-05 ; 0.404673 2.726487e-01 2.736194e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 694 753 N_Lyso_89 NH1_Lyso_96 1 1.917504e-03 2.751533e-06 ; 0.335846 3.340704e-01 8.921676e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 754 @@ -42952,42 +47986,78 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_89 CB_Lyso_90 1 0.000000e+00 4.395707e-05 ; 0.433430 -4.395707e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 704 CA_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.236003e-05 ; 0.389943 -1.236003e-05 5.504727e-01 6.410335e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 695 705 CA_Lyso_89 C_Lyso_90 1 0.000000e+00 1.488504e-05 ; 0.396031 -1.488504e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 706 - CA_Lyso_89 O_Lyso_90 1 0.000000e+00 6.110644e-06 ; 0.367712 -6.110644e-06 1.748150e-04 7.040335e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 707 + CA_Lyso_89 O_Lyso_90 1 0.000000e+00 4.771568e-06 ; 0.360209 -4.771568e-06 1.748150e-04 7.040335e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 707 CA_Lyso_89 N_Lyso_91 1 0.000000e+00 5.158860e-06 ; 0.362560 -5.158860e-06 1.000000e+00 4.430077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 708 CA_Lyso_89 CA_Lyso_91 1 0.000000e+00 4.367863e-05 ; 0.433201 -4.367863e-05 9.997570e-01 4.308260e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 709 CA_Lyso_89 CB_Lyso_91 1 6.212789e-03 1.365112e-04 ; 0.529233 7.068788e-02 5.197242e-01 1.333633e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 710 CA_Lyso_89 CG_Lyso_91 1 0.000000e+00 1.698704e-04 ; 0.485113 -1.698704e-04 4.161988e-01 1.917036e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 711 - CA_Lyso_89 CD1_Lyso_91 1 0.000000e+00 2.939816e-05 ; 0.419141 -2.939816e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 712 - CA_Lyso_89 CD2_Lyso_91 1 0.000000e+00 2.939816e-05 ; 0.419141 -2.939816e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 713 + CA_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.593686e-05 ; 0.398291 -1.593686e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 712 + CA_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.593686e-05 ; 0.398291 -1.593686e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 713 CA_Lyso_89 C_Lyso_91 1 0.000000e+00 2.145180e-05 ; 0.408277 -2.145180e-05 3.813060e-02 3.042127e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 714 CA_Lyso_89 O_Lyso_91 1 2.373439e-03 1.797924e-05 ; 0.443165 7.832940e-02 1.678813e-01 3.718825e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 715 + CA_Lyso_89 N_Lyso_92 1 0.000000e+00 8.962026e-06 ; 0.379636 -8.962026e-06 0.000000e+00 4.774227e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 716 + CA_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.001022e-05 ; 0.419861 -3.001022e-05 0.000000e+00 1.626376e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 717 + CA_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.556056e-05 ; 0.397498 -1.556056e-05 0.000000e+00 1.126603e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 718 + CA_Lyso_89 CG_Lyso_92 1 0.000000e+00 4.722767e-06 ; 0.359901 -4.722767e-06 0.000000e+00 6.135447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 719 + CA_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.889413e-06 ; 0.354125 -3.889413e-06 0.000000e+00 4.019425e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 695 720 + CA_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.889413e-06 ; 0.354125 -3.889413e-06 0.000000e+00 4.019425e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 695 721 + CA_Lyso_89 O_Lyso_92 1 0.000000e+00 4.278608e-06 ; 0.356951 -4.278608e-06 0.000000e+00 1.754762e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 723 + CA_Lyso_89 CB_Lyso_93 1 0.000000e+00 2.420413e-05 ; 0.412405 -2.420413e-05 0.000000e+00 1.638455e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 726 CA_Lyso_89 CG_Lyso_96 1 1.291695e-02 2.926166e-04 ; 0.531932 1.425480e-01 2.238200e-02 1.310750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 750 CA_Lyso_89 CD_Lyso_96 1 1.976565e-02 4.069826e-04 ; 0.523533 2.399863e-01 1.459446e-01 2.639250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 751 CA_Lyso_89 NE_Lyso_96 1 8.363356e-03 5.371018e-05 ; 0.431134 3.255701e-01 7.575477e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 752 CA_Lyso_89 CZ_Lyso_96 1 6.246848e-03 2.896560e-05 ; 0.408354 3.368056e-01 9.403827e-01 1.012425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 753 CA_Lyso_89 NH1_Lyso_96 1 1.129612e-03 9.455840e-07 ; 0.306993 3.373637e-01 9.505356e-01 2.189400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 754 CA_Lyso_89 NH2_Lyso_96 1 1.129612e-03 9.455840e-07 ; 0.306993 3.373637e-01 9.505356e-01 2.189400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 755 - CA_Lyso_89 CG_Lyso_122 1 0.000000e+00 5.629936e-05 ; 0.442461 -5.629936e-05 9.370000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 942 - CA_Lyso_89 OE1_Lyso_122 1 0.000000e+00 6.717931e-06 ; 0.370626 -6.717931e-06 2.537000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 944 - CA_Lyso_89 NE2_Lyso_122 1 0.000000e+00 1.313097e-05 ; 0.391915 -1.313097e-05 1.380637e-03 1.175000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 695 945 CB_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.785406e-05 ; 0.417261 -2.785406e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 703 CB_Lyso_89 CB_Lyso_90 1 0.000000e+00 1.123789e-05 ; 0.386863 -1.123789e-05 9.530774e-01 5.048133e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 704 CB_Lyso_89 OG_Lyso_90 1 1.711739e-03 8.192571e-06 ; 0.410516 8.941183e-02 1.818060e-01 3.253839e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 696 705 CB_Lyso_89 C_Lyso_90 1 0.000000e+00 5.469407e-06 ; 0.364330 -5.469407e-06 4.601615e-03 6.553875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 706 - CB_Lyso_89 NE_Lyso_96 1 0.000000e+00 4.598825e-06 ; 0.359104 -4.598825e-06 2.788750e-04 1.787750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 752 + CB_Lyso_89 O_Lyso_90 1 0.000000e+00 2.101250e-06 ; 0.336413 -2.101250e-06 0.000000e+00 3.034137e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 707 + CB_Lyso_89 N_Lyso_91 1 0.000000e+00 3.602840e-06 ; 0.351874 -3.602840e-06 0.000000e+00 1.497484e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 708 + CB_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.895919e-05 ; 0.418616 -2.895919e-05 0.000000e+00 1.771410e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 709 + CB_Lyso_89 CB_Lyso_91 1 0.000000e+00 1.367062e-05 ; 0.393232 -1.367062e-05 0.000000e+00 9.434414e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 710 + CB_Lyso_89 CG_Lyso_91 1 0.000000e+00 3.526225e-05 ; 0.425542 -3.526225e-05 0.000000e+00 1.310166e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 711 + CB_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.128775e-05 ; 0.387006 -1.128775e-05 0.000000e+00 5.445803e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 712 + CB_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.128775e-05 ; 0.387006 -1.128775e-05 0.000000e+00 5.445803e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 713 + CB_Lyso_89 C_Lyso_91 1 0.000000e+00 4.149735e-06 ; 0.356042 -4.149735e-06 0.000000e+00 3.503145e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 714 + CB_Lyso_89 O_Lyso_91 1 0.000000e+00 3.084205e-06 ; 0.347346 -3.084205e-06 0.000000e+00 4.618983e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 715 + CB_Lyso_89 N_Lyso_92 1 0.000000e+00 1.431165e-06 ; 0.325817 -1.431165e-06 0.000000e+00 7.139600e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 716 + CB_Lyso_89 CA_Lyso_92 1 0.000000e+00 2.063047e-05 ; 0.406951 -2.063047e-05 0.000000e+00 2.461228e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 717 + CB_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.804874e-05 ; 0.402443 -1.804874e-05 0.000000e+00 1.466240e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 718 + CB_Lyso_89 CG_Lyso_92 1 0.000000e+00 4.128929e-06 ; 0.355893 -4.128929e-06 0.000000e+00 1.187125e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 719 + CB_Lyso_89 OD1_Lyso_92 1 0.000000e+00 2.071293e-06 ; 0.336011 -2.071293e-06 0.000000e+00 7.711167e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 696 720 + CB_Lyso_89 OD2_Lyso_92 1 0.000000e+00 2.071293e-06 ; 0.336011 -2.071293e-06 0.000000e+00 7.711167e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 696 721 + CB_Lyso_89 C_Lyso_92 1 0.000000e+00 6.673468e-06 ; 0.370421 -6.673468e-06 0.000000e+00 2.046115e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 722 + CB_Lyso_89 O_Lyso_92 1 0.000000e+00 2.195258e-06 ; 0.337643 -2.195258e-06 0.000000e+00 2.581100e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 723 + CB_Lyso_89 CA_Lyso_93 1 0.000000e+00 3.506479e-05 ; 0.425343 -3.506479e-05 0.000000e+00 2.811887e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 725 + CB_Lyso_89 CB_Lyso_93 1 0.000000e+00 1.299110e-05 ; 0.391565 -1.299110e-05 0.000000e+00 3.322952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 726 CB_Lyso_89 CZ_Lyso_96 1 4.668348e-03 3.866647e-05 ; 0.449809 1.409068e-01 2.168622e-02 1.402625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 753 CB_Lyso_89 NH1_Lyso_96 1 5.975874e-03 2.814873e-05 ; 0.409427 3.171642e-01 6.444088e-01 2.606475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 754 CB_Lyso_89 NH2_Lyso_96 1 5.975874e-03 2.814873e-05 ; 0.409427 3.171642e-01 6.444088e-01 2.606475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 755 - CB_Lyso_89 CG_Lyso_122 1 0.000000e+00 2.156065e-05 ; 0.408450 -2.156065e-05 1.076425e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 942 - CB_Lyso_89 CD_Lyso_122 1 0.000000e+00 7.760315e-06 ; 0.375108 -7.760315e-06 3.302000e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 943 CG_Lyso_89 O_Lyso_89 1 0.000000e+00 5.214972e-07 ; 0.299528 -5.214972e-07 8.197798e-01 6.343991e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 701 CG_Lyso_89 N_Lyso_90 1 0.000000e+00 6.355362e-06 ; 0.368917 -6.355362e-06 7.587154e-01 7.580652e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 702 CG_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.347333e-05 ; 0.411353 -2.347333e-05 5.541615e-01 3.208045e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 703 CG_Lyso_89 CB_Lyso_90 1 0.000000e+00 9.366139e-06 ; 0.381034 -9.366139e-06 5.684064e-02 4.310053e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 704 CG_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.376519e-06 ; 0.324762 -1.376519e-06 1.354062e-02 9.758513e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 697 705 + CG_Lyso_89 C_Lyso_90 1 0.000000e+00 1.969543e-06 ; 0.334603 -1.969543e-06 0.000000e+00 1.050976e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 706 + CG_Lyso_89 O_Lyso_90 1 0.000000e+00 7.470223e-07 ; 0.308634 -7.470223e-07 0.000000e+00 8.560682e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 707 + CG_Lyso_89 N_Lyso_91 1 0.000000e+00 9.550122e-07 ; 0.315017 -9.550122e-07 0.000000e+00 2.261445e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 708 + CG_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.192879e-06 ; 0.376808 -8.192879e-06 0.000000e+00 3.334251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 709 + CG_Lyso_89 CB_Lyso_91 1 0.000000e+00 4.248392e-06 ; 0.356740 -4.248392e-06 0.000000e+00 2.500157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 710 + CG_Lyso_89 CG_Lyso_91 1 0.000000e+00 9.879069e-06 ; 0.382730 -9.879069e-06 0.000000e+00 4.464875e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 711 + CG_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.088117e-06 ; 0.347382 -3.088117e-06 0.000000e+00 1.894825e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 712 + CG_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.088117e-06 ; 0.347382 -3.088117e-06 0.000000e+00 1.894825e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 713 + CG_Lyso_89 C_Lyso_91 1 0.000000e+00 2.999032e-06 ; 0.346536 -2.999032e-06 0.000000e+00 3.949197e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 714 + CG_Lyso_89 O_Lyso_91 1 0.000000e+00 3.867587e-07 ; 0.292159 -3.867587e-07 0.000000e+00 1.002657e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 715 + CG_Lyso_89 CA_Lyso_92 1 0.000000e+00 1.563412e-05 ; 0.397655 -1.563412e-05 0.000000e+00 5.257537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 717 + CG_Lyso_89 CB_Lyso_92 1 0.000000e+00 3.723429e-06 ; 0.352841 -3.723429e-06 0.000000e+00 5.857007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 718 + CG_Lyso_89 CG_Lyso_92 1 0.000000e+00 2.943515e-06 ; 0.345997 -2.943515e-06 0.000000e+00 3.434035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 719 + CG_Lyso_89 OD1_Lyso_92 1 0.000000e+00 7.221643e-07 ; 0.307765 -7.221643e-07 0.000000e+00 2.413177e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 697 720 + CG_Lyso_89 OD2_Lyso_92 1 0.000000e+00 7.221643e-07 ; 0.307765 -7.221643e-07 0.000000e+00 2.413177e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 697 721 + CG_Lyso_89 CB_Lyso_93 1 0.000000e+00 4.989209e-06 ; 0.361551 -4.989209e-06 0.000000e+00 2.073972e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 726 CG_Lyso_89 NH1_Lyso_96 1 2.667270e-03 7.870607e-06 ; 0.378725 2.259779e-01 1.114603e-01 4.693800e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 754 CG_Lyso_89 NH2_Lyso_96 1 2.667270e-03 7.870607e-06 ; 0.378725 2.259779e-01 1.114603e-01 4.693800e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 755 - CG_Lyso_89 NE2_Lyso_122 1 0.000000e+00 3.219396e-06 ; 0.348590 -3.219396e-06 3.007175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 697 945 OD1_Lyso_89 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 698 OD1_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 699 OD1_Lyso_89 C_Lyso_89 1 0.000000e+00 8.438611e-07 ; 0.311785 -8.438611e-07 7.153219e-01 5.015782e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 700 @@ -42996,11 +48066,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_89 CA_Lyso_90 1 0.000000e+00 6.257247e-06 ; 0.368439 -6.257247e-06 1.103434e-01 1.277598e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 703 OD1_Lyso_89 CB_Lyso_90 1 0.000000e+00 2.146964e-06 ; 0.337017 -2.146964e-06 1.183396e-02 1.870076e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 704 OD1_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.349137e-06 ; 0.324219 -1.349137e-06 5.621565e-03 7.035085e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 698 705 - OD1_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 707 - OD1_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 715 - OD1_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 720 - OD1_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 721 - OD1_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 723 + OD1_Lyso_89 C_Lyso_90 1 0.000000e+00 4.471816e-07 ; 0.295715 -4.471816e-07 0.000000e+00 3.794467e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 706 + OD1_Lyso_89 O_Lyso_90 1 0.000000e+00 8.376257e-06 ; 0.377503 -8.376257e-06 0.000000e+00 1.193695e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 707 + OD1_Lyso_89 N_Lyso_91 1 0.000000e+00 4.205183e-07 ; 0.294204 -4.205183e-07 0.000000e+00 1.191167e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 698 708 + OD1_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.766329e-06 ; 0.344211 -2.766329e-06 0.000000e+00 2.022199e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 709 + OD1_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.466213e-06 ; 0.340933 -2.466213e-06 0.000000e+00 1.593565e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 710 + OD1_Lyso_89 CG_Lyso_91 1 0.000000e+00 4.956648e-06 ; 0.361354 -4.956648e-06 0.000000e+00 2.463129e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 711 + OD1_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 698 712 + OD1_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 698 713 + OD1_Lyso_89 C_Lyso_91 1 0.000000e+00 7.410866e-07 ; 0.308429 -7.410866e-07 0.000000e+00 2.903407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 714 + OD1_Lyso_89 O_Lyso_91 1 0.000000e+00 6.112255e-06 ; 0.367720 -6.112255e-06 0.000000e+00 1.989957e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 715 + OD1_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.670808e-06 ; 0.352422 -3.670808e-06 0.000000e+00 2.626775e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 717 + OD1_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.790567e-06 ; 0.331958 -1.790567e-06 0.000000e+00 2.724992e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 718 + OD1_Lyso_89 CG_Lyso_92 1 0.000000e+00 6.822227e-07 ; 0.306310 -6.822227e-07 0.000000e+00 1.633245e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 719 + OD1_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 698 720 + OD1_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 698 721 + OD1_Lyso_89 O_Lyso_92 1 0.000000e+00 2.536050e-06 ; 0.341727 -2.536050e-06 0.000000e+00 1.925317e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 723 OD1_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 728 OD1_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 735 OD1_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 746 @@ -43099,11 +48180,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_89 CA_Lyso_90 1 0.000000e+00 6.257247e-06 ; 0.368439 -6.257247e-06 1.103434e-01 1.277598e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 703 OD2_Lyso_89 CB_Lyso_90 1 0.000000e+00 2.146964e-06 ; 0.337017 -2.146964e-06 1.183396e-02 1.870076e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 704 OD2_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.349137e-06 ; 0.324219 -1.349137e-06 5.621565e-03 7.035085e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 699 705 - OD2_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 707 - OD2_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 715 - OD2_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 699 720 - OD2_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 699 721 - OD2_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 723 + OD2_Lyso_89 C_Lyso_90 1 0.000000e+00 4.471816e-07 ; 0.295715 -4.471816e-07 0.000000e+00 3.794467e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 706 + OD2_Lyso_89 O_Lyso_90 1 0.000000e+00 8.376257e-06 ; 0.377503 -8.376257e-06 0.000000e+00 1.193695e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 707 + OD2_Lyso_89 N_Lyso_91 1 0.000000e+00 4.205183e-07 ; 0.294204 -4.205183e-07 0.000000e+00 1.191167e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 699 708 + OD2_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.766329e-06 ; 0.344211 -2.766329e-06 0.000000e+00 2.022199e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 709 + OD2_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.466213e-06 ; 0.340933 -2.466213e-06 0.000000e+00 1.593565e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 710 + OD2_Lyso_89 CG_Lyso_91 1 0.000000e+00 4.956648e-06 ; 0.361354 -4.956648e-06 0.000000e+00 2.463129e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 711 + OD2_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 699 712 + OD2_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 699 713 + OD2_Lyso_89 C_Lyso_91 1 0.000000e+00 7.410866e-07 ; 0.308429 -7.410866e-07 0.000000e+00 2.903407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 714 + OD2_Lyso_89 O_Lyso_91 1 0.000000e+00 6.112255e-06 ; 0.367720 -6.112255e-06 0.000000e+00 1.989957e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 715 + OD2_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.670808e-06 ; 0.352422 -3.670808e-06 0.000000e+00 2.626775e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 717 + OD2_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.790567e-06 ; 0.331958 -1.790567e-06 0.000000e+00 2.724992e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 718 + OD2_Lyso_89 CG_Lyso_92 1 0.000000e+00 6.822227e-07 ; 0.306310 -6.822227e-07 0.000000e+00 1.633245e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 719 + OD2_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 699 720 + OD2_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 699 721 + OD2_Lyso_89 O_Lyso_92 1 0.000000e+00 2.536050e-06 ; 0.341727 -2.536050e-06 0.000000e+00 1.925317e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 723 OD2_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 728 OD2_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 735 OD2_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 746 @@ -43201,11 +48293,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.086653e-06 ; 0.376398 -8.086653e-06 9.993110e-01 8.080659e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 709 C_Lyso_89 CB_Lyso_91 1 0.000000e+00 1.398528e-05 ; 0.393979 -1.398528e-05 2.370475e-01 1.858233e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 710 C_Lyso_89 CG_Lyso_91 1 0.000000e+00 6.356807e-05 ; 0.446961 -6.356807e-05 1.457928e-01 2.353169e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 711 - C_Lyso_89 CD1_Lyso_91 1 0.000000e+00 6.591782e-06 ; 0.370041 -6.591782e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 712 - C_Lyso_89 CD2_Lyso_91 1 0.000000e+00 6.591782e-06 ; 0.370041 -6.591782e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 713 + C_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.209865e-06 ; 0.348504 -3.209865e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 712 + C_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.209865e-06 ; 0.348504 -3.209865e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 713 C_Lyso_89 C_Lyso_91 1 1.808837e-03 1.147864e-05 ; 0.430277 7.126044e-02 1.784202e-01 4.528168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 714 C_Lyso_89 O_Lyso_91 1 1.244677e-03 3.697965e-06 ; 0.379156 1.047346e-01 2.709280e-01 3.610684e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 700 715 - C_Lyso_89 CD_Lyso_96 1 0.000000e+00 1.024199e-05 ; 0.383883 -1.024199e-05 2.544000e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 751 + C_Lyso_89 N_Lyso_92 1 0.000000e+00 4.928570e-07 ; 0.298122 -4.928570e-07 0.000000e+00 6.804540e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 716 + C_Lyso_89 CA_Lyso_92 1 0.000000e+00 4.679405e-06 ; 0.359624 -4.679405e-06 0.000000e+00 9.056725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 717 + C_Lyso_89 CB_Lyso_92 1 0.000000e+00 2.170408e-06 ; 0.337322 -2.170408e-06 0.000000e+00 5.761890e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 718 + C_Lyso_89 CG_Lyso_92 1 0.000000e+00 2.773593e-06 ; 0.344287 -2.773593e-06 0.000000e+00 2.238750e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 719 + C_Lyso_89 OD1_Lyso_92 1 0.000000e+00 6.817040e-07 ; 0.306290 -6.817040e-07 0.000000e+00 1.624987e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 700 720 + C_Lyso_89 OD2_Lyso_92 1 0.000000e+00 6.817040e-07 ; 0.306290 -6.817040e-07 0.000000e+00 1.624987e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 700 721 C_Lyso_89 NE_Lyso_96 1 3.770790e-03 1.703533e-05 ; 0.406587 2.086672e-01 7.988316e-02 9.582500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 752 C_Lyso_89 CZ_Lyso_96 1 6.047440e-03 3.075608e-05 ; 0.414693 2.972708e-01 4.394538e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 753 C_Lyso_89 NH1_Lyso_96 1 1.596742e-03 1.904990e-06 ; 0.325669 3.345930e-01 9.011853e-01 5.008500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 754 @@ -43217,12 +48314,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_89 O_Lyso_90 1 0.000000e+00 2.122262e-05 ; 0.407912 -2.122262e-05 9.933926e-01 9.100778e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 707 O_Lyso_89 N_Lyso_91 1 0.000000e+00 1.627096e-06 ; 0.329320 -1.627096e-06 9.622003e-01 6.929031e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 701 708 O_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.761949e-06 ; 0.378922 -8.761949e-06 7.821655e-01 5.345038e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 709 - O_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.477488e-06 ; 0.341063 -2.477488e-06 8.888925e-04 1.814241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 710 + O_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.328671e-06 ; 0.339307 -2.328671e-06 8.888925e-04 1.814241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 710 + O_Lyso_89 CG_Lyso_91 1 0.000000e+00 7.061223e-06 ; 0.372169 -7.061223e-06 0.000000e+00 2.567041e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 711 + O_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.298120e-06 ; 0.349292 -3.298120e-06 0.000000e+00 5.264478e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 701 712 + O_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.298120e-06 ; 0.349292 -3.298120e-06 0.000000e+00 5.264478e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 701 713 O_Lyso_89 C_Lyso_91 1 0.000000e+00 1.851269e-06 ; 0.332881 -1.851269e-06 1.216762e-01 3.239959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 701 714 O_Lyso_89 O_Lyso_91 1 6.669887e-04 9.872535e-07 ; 0.337586 1.126544e-01 9.137269e-01 1.045602e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 715 - O_Lyso_89 OD1_Lyso_92 1 0.000000e+00 7.574077e-06 ; 0.374350 -7.574077e-06 4.998850e-04 1.725159e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 720 - O_Lyso_89 OD2_Lyso_92 1 0.000000e+00 7.574077e-06 ; 0.374350 -7.574077e-06 4.998850e-04 1.725159e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 721 - O_Lyso_89 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 723 + O_Lyso_89 N_Lyso_92 1 0.000000e+00 3.468145e-07 ; 0.289517 -3.468145e-07 0.000000e+00 9.395825e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 701 716 + O_Lyso_89 CA_Lyso_92 1 0.000000e+00 2.282157e-06 ; 0.338737 -2.282157e-06 0.000000e+00 1.313225e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 717 + O_Lyso_89 CB_Lyso_92 1 0.000000e+00 3.140930e-06 ; 0.347874 -3.140930e-06 0.000000e+00 8.655447e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 718 + O_Lyso_89 CG_Lyso_92 1 0.000000e+00 3.113567e-07 ; 0.286927 -3.113567e-07 0.000000e+00 5.795120e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 701 719 + O_Lyso_89 OD1_Lyso_92 1 0.000000e+00 6.826773e-06 ; 0.371123 -6.826773e-06 0.000000e+00 1.728122e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 720 + O_Lyso_89 OD2_Lyso_92 1 0.000000e+00 6.826773e-06 ; 0.371123 -6.826773e-06 0.000000e+00 1.728122e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 721 + O_Lyso_89 O_Lyso_92 1 0.000000e+00 6.915336e-06 ; 0.371522 -6.915336e-06 0.000000e+00 7.782112e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 723 O_Lyso_89 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 728 O_Lyso_89 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 735 O_Lyso_89 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 746 @@ -43265,8 +48369,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_89 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 947 O_Lyso_89 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 953 O_Lyso_89 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 956 - O_Lyso_89 CE_Lyso_124 1 0.000000e+00 2.126256e-06 ; 0.336745 -2.126256e-06 1.006290e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 962 - O_Lyso_89 NZ_Lyso_124 1 0.000000e+00 1.208856e-06 ; 0.321266 -1.208856e-06 6.989500e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 701 963 O_Lyso_89 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 965 O_Lyso_89 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 976 O_Lyso_89 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 990 @@ -43324,13 +48426,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_90 CD2_Lyso_91 1 0.000000e+00 1.346952e-05 ; 0.392747 -1.346952e-05 7.114422e-03 1.386401e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 702 713 N_Lyso_90 C_Lyso_91 1 0.000000e+00 3.841833e-06 ; 0.353762 -3.841833e-06 2.903126e-02 4.073350e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 702 714 N_Lyso_90 O_Lyso_91 1 0.000000e+00 1.183030e-06 ; 0.320688 -1.183030e-06 1.196836e-02 1.519114e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 702 715 + N_Lyso_90 N_Lyso_92 1 0.000000e+00 1.016989e-06 ; 0.316672 -1.016989e-06 0.000000e+00 4.155272e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 716 + N_Lyso_90 CA_Lyso_92 1 0.000000e+00 7.917007e-06 ; 0.375734 -7.917007e-06 0.000000e+00 1.936055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 702 717 N_Lyso_90 NH1_Lyso_96 1 2.563390e-03 9.119243e-06 ; 0.390713 1.801402e-01 4.613769e-02 5.003000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 754 N_Lyso_90 NH2_Lyso_96 1 2.563390e-03 9.119243e-06 ; 0.390713 1.801402e-01 4.613769e-02 5.003000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 755 N_Lyso_90 CA_Lyso_122 1 4.453386e-03 5.182766e-05 ; 0.476042 9.566633e-02 9.080512e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 702 940 - N_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.194493e-06 ; 0.337633 -2.194493e-06 7.337500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 702 943 - N_Lyso_90 OE1_Lyso_122 1 0.000000e+00 5.460093e-07 ; 0.300677 -5.460093e-07 5.854225e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 702 944 N_Lyso_90 CE_Lyso_124 1 3.889750e-03 2.786836e-05 ; 0.439068 1.357287e-01 1.962957e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 702 962 - N_Lyso_90 NZ_Lyso_124 1 0.000000e+00 1.607091e-06 ; 0.328980 -1.607091e-06 9.350025e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 702 963 CA_Lyso_90 CB_Lyso_91 1 0.000000e+00 4.327378e-05 ; 0.432865 -4.327378e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 710 CA_Lyso_90 CG_Lyso_91 1 0.000000e+00 3.931347e-05 ; 0.429416 -3.931347e-05 9.999775e-01 9.965252e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 711 CA_Lyso_90 CD1_Lyso_91 1 0.000000e+00 2.728581e-05 ; 0.416545 -2.728581e-05 8.950258e-01 4.842300e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 703 712 @@ -43339,13 +48440,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_90 O_Lyso_91 1 0.000000e+00 5.991195e-06 ; 0.367107 -5.991195e-06 9.639763e-01 6.840798e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 715 CA_Lyso_90 N_Lyso_92 1 0.000000e+00 9.229332e-05 ; 0.461067 -9.229332e-05 5.343633e-02 4.977759e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 716 CA_Lyso_90 CA_Lyso_92 1 0.000000e+00 8.769793e-04 ; 0.556223 -8.769793e-04 2.384775e-02 4.703665e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 717 - CA_Lyso_90 NE_Lyso_96 1 0.000000e+00 8.994258e-06 ; 0.379749 -8.994258e-06 4.229275e-04 3.975250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 752 + CA_Lyso_90 CB_Lyso_92 1 0.000000e+00 2.369180e-05 ; 0.411671 -2.369180e-05 0.000000e+00 1.059215e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 718 + CA_Lyso_90 CG_Lyso_92 1 0.000000e+00 8.207920e-06 ; 0.376865 -8.207920e-06 0.000000e+00 4.598991e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 719 + CA_Lyso_90 OD1_Lyso_92 1 0.000000e+00 2.399861e-06 ; 0.340159 -2.399861e-06 0.000000e+00 2.871204e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 703 720 + CA_Lyso_90 OD2_Lyso_92 1 0.000000e+00 2.399861e-06 ; 0.340159 -2.399861e-06 0.000000e+00 2.871204e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 703 721 + CA_Lyso_90 C_Lyso_92 1 0.000000e+00 6.955256e-06 ; 0.371700 -6.955256e-06 0.000000e+00 3.064011e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 722 + CA_Lyso_90 O_Lyso_92 1 0.000000e+00 2.764321e-06 ; 0.344191 -2.764321e-06 0.000000e+00 4.278132e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 723 + CA_Lyso_90 N_Lyso_93 1 0.000000e+00 2.526259e-06 ; 0.341617 -2.526259e-06 0.000000e+00 7.570207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 724 + CA_Lyso_90 CA_Lyso_93 1 0.000000e+00 3.361987e-05 ; 0.423854 -3.361987e-05 0.000000e+00 1.989041e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 725 + CA_Lyso_90 CB_Lyso_93 1 0.000000e+00 1.618192e-05 ; 0.398798 -1.618192e-05 0.000000e+00 1.654291e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 703 726 CA_Lyso_90 NH1_Lyso_96 1 9.578213e-03 9.688745e-05 ; 0.465047 2.367235e-01 1.370634e-01 4.048800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 754 CA_Lyso_90 NH2_Lyso_96 1 9.578213e-03 9.688745e-05 ; 0.465047 2.367235e-01 1.370634e-01 4.048800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 755 - CA_Lyso_90 CA_Lyso_121 1 0.000000e+00 8.448901e-05 ; 0.457685 -8.448901e-05 2.177750e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 932 CA_Lyso_90 C_Lyso_121 1 8.918282e-03 1.307455e-04 ; 0.494718 1.520813e-01 2.688862e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 937 CA_Lyso_90 O_Lyso_121 1 6.482202e-03 4.481544e-05 ; 0.436466 2.343999e-01 1.310700e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 938 - CA_Lyso_90 N_Lyso_122 1 0.000000e+00 1.025353e-05 ; 0.383919 -1.025353e-05 1.425325e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 939 CA_Lyso_90 CA_Lyso_122 1 1.901235e-02 2.785779e-04 ; 0.494673 3.243882e-01 7.405135e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 940 CA_Lyso_90 CB_Lyso_122 1 2.092856e-02 4.245216e-04 ; 0.522228 2.579402e-01 2.061713e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 941 CA_Lyso_90 CG_Lyso_122 1 1.863541e-02 2.785171e-04 ; 0.496309 3.117211e-01 5.803283e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 942 @@ -43360,16 +48467,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_90 CD_Lyso_124 1 9.705592e-03 8.495012e-05 ; 0.453966 2.772171e-01 2.987620e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 961 CA_Lyso_90 CE_Lyso_124 1 3.319084e-03 8.957696e-06 ; 0.373132 3.074541e-01 5.345823e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 962 CA_Lyso_90 NZ_Lyso_124 1 3.884565e-03 1.239880e-05 ; 0.383713 3.042601e-01 5.027163e-01 2.500750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 703 963 - CA_Lyso_90 CZ3_Lyso_126 1 0.000000e+00 1.381465e-05 ; 0.393576 -1.381465e-05 9.830425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 987 CA_Lyso_90 CH2_Lyso_126 1 1.070990e-02 1.255720e-04 ; 0.476633 2.283590e-01 1.166862e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 988 CB_Lyso_90 CA_Lyso_91 1 0.000000e+00 4.011244e-05 ; 0.430137 -4.011244e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 709 CB_Lyso_90 CB_Lyso_91 1 0.000000e+00 2.035933e-05 ; 0.406503 -2.035933e-05 8.003390e-01 5.665835e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 710 CB_Lyso_90 CG_Lyso_91 1 0.000000e+00 2.103828e-05 ; 0.407616 -2.103828e-05 9.470678e-01 3.004354e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 711 CB_Lyso_90 CD1_Lyso_91 1 3.541408e-03 2.555669e-05 ; 0.439597 1.226838e-01 6.163824e-01 5.815469e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 712 CB_Lyso_90 CD2_Lyso_91 1 3.541408e-03 2.555669e-05 ; 0.439597 1.226838e-01 6.163824e-01 5.815469e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 713 - CB_Lyso_90 C_Lyso_91 1 0.000000e+00 6.592280e-06 ; 0.370044 -6.592280e-06 1.398780e-03 6.151542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 714 + CB_Lyso_90 C_Lyso_91 1 0.000000e+00 6.563567e-06 ; 0.369909 -6.563567e-06 1.398780e-03 6.151542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 714 + CB_Lyso_90 O_Lyso_91 1 0.000000e+00 2.021302e-06 ; 0.335328 -2.021302e-06 0.000000e+00 2.643971e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 715 + CB_Lyso_90 N_Lyso_92 1 0.000000e+00 3.356591e-06 ; 0.349804 -3.356591e-06 0.000000e+00 1.313663e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 716 + CB_Lyso_90 CA_Lyso_92 1 0.000000e+00 2.806073e-05 ; 0.417518 -2.806073e-05 0.000000e+00 1.721262e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 717 + CB_Lyso_90 CB_Lyso_92 1 0.000000e+00 1.333664e-05 ; 0.392422 -1.333664e-05 0.000000e+00 7.495208e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 718 + CB_Lyso_90 CG_Lyso_92 1 0.000000e+00 5.236860e-06 ; 0.363013 -5.236860e-06 0.000000e+00 4.702464e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 719 + CB_Lyso_90 OD1_Lyso_92 1 0.000000e+00 2.736944e-06 ; 0.343905 -2.736944e-06 0.000000e+00 3.210225e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 704 720 + CB_Lyso_90 OD2_Lyso_92 1 0.000000e+00 2.736944e-06 ; 0.343905 -2.736944e-06 0.000000e+00 3.210225e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 704 721 + CB_Lyso_90 C_Lyso_92 1 0.000000e+00 3.861630e-06 ; 0.353914 -3.861630e-06 0.000000e+00 3.515093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 722 + CB_Lyso_90 O_Lyso_92 1 0.000000e+00 2.694947e-06 ; 0.343462 -2.694947e-06 0.000000e+00 5.014553e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 723 + CB_Lyso_90 N_Lyso_93 1 0.000000e+00 1.712003e-06 ; 0.330719 -1.712003e-06 0.000000e+00 6.466772e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 724 + CB_Lyso_90 CA_Lyso_93 1 0.000000e+00 2.138012e-05 ; 0.408164 -2.138012e-05 0.000000e+00 2.189290e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 725 + CB_Lyso_90 CB_Lyso_93 1 0.000000e+00 1.890402e-05 ; 0.403998 -1.890402e-05 0.000000e+00 1.752979e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 726 + CB_Lyso_90 O_Lyso_93 1 0.000000e+00 2.036856e-06 ; 0.335542 -2.036856e-06 0.000000e+00 1.543527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 728 + CB_Lyso_90 CB_Lyso_94 1 0.000000e+00 3.637265e-05 ; 0.426643 -3.637265e-05 0.000000e+00 3.679650e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 731 + CB_Lyso_90 CG1_Lyso_94 1 0.000000e+00 1.301583e-05 ; 0.391627 -1.301583e-05 0.000000e+00 3.369953e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 732 + CB_Lyso_90 CG2_Lyso_94 1 0.000000e+00 1.301583e-05 ; 0.391627 -1.301583e-05 0.000000e+00 3.369953e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 733 CB_Lyso_90 CA_Lyso_121 1 1.893187e-02 3.751563e-04 ; 0.520199 2.388443e-01 1.427725e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 932 - CB_Lyso_90 CG_Lyso_121 1 0.000000e+00 4.334293e-05 ; 0.432922 -4.334293e-05 1.345600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 934 CB_Lyso_90 C_Lyso_121 1 5.018109e-03 2.284167e-05 ; 0.407097 2.756083e-01 2.896546e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 937 CB_Lyso_90 O_Lyso_121 1 1.348224e-03 1.638721e-06 ; 0.326681 2.773057e-01 2.992717e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 938 CB_Lyso_90 N_Lyso_122 1 5.048689e-03 2.316677e-05 ; 0.407644 2.750628e-01 2.866299e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 939 @@ -43383,7 +48504,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_90 O_Lyso_122 1 9.089939e-04 6.479688e-07 ; 0.298881 3.187923e-01 6.649180e-01 2.501250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 947 CB_Lyso_90 N_Lyso_123 1 5.414862e-03 4.181408e-05 ; 0.444586 1.753042e-01 4.203795e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 948 CB_Lyso_90 CA_Lyso_123 1 2.066885e-02 4.334394e-04 ; 0.525132 2.464020e-01 1.651218e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 949 - CB_Lyso_90 C_Lyso_123 1 0.000000e+00 8.132149e-06 ; 0.376574 -8.132149e-06 2.248925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 955 CB_Lyso_90 N_Lyso_124 1 4.511176e-03 3.269027e-05 ; 0.439901 1.556328e-01 2.879043e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 957 CB_Lyso_90 CA_Lyso_124 1 1.757831e-02 2.994244e-04 ; 0.507246 2.579925e-01 2.063791e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 958 CB_Lyso_90 CB_Lyso_124 1 1.206649e-02 1.530405e-04 ; 0.482915 2.378460e-01 1.400560e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 959 @@ -43400,7 +48520,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_90 CG_Lyso_91 1 9.501818e-04 1.944397e-06 ; 0.356311 1.160830e-01 4.867987e-01 5.214914e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 711 OG_Lyso_90 CD1_Lyso_91 1 5.280714e-04 8.141255e-07 ; 0.339886 8.563157e-02 5.140027e-02 9.893382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 712 OG_Lyso_90 CD2_Lyso_91 1 5.280714e-04 8.141255e-07 ; 0.339886 8.563157e-02 5.140027e-02 9.893382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 713 - OG_Lyso_90 CB_Lyso_121 1 0.000000e+00 4.507786e-06 ; 0.358506 -4.507786e-06 2.503250e-05 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 933 + OG_Lyso_90 C_Lyso_91 1 0.000000e+00 9.720916e-07 ; 0.315483 -9.720916e-07 0.000000e+00 1.355406e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 714 + OG_Lyso_90 O_Lyso_91 1 0.000000e+00 8.535520e-07 ; 0.312082 -8.535520e-07 0.000000e+00 1.049837e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 715 + OG_Lyso_90 N_Lyso_92 1 0.000000e+00 7.349979e-07 ; 0.308217 -7.349979e-07 0.000000e+00 4.150787e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 716 + OG_Lyso_90 CA_Lyso_92 1 0.000000e+00 4.951367e-06 ; 0.361321 -4.951367e-06 0.000000e+00 5.773159e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 717 + OG_Lyso_90 CB_Lyso_92 1 0.000000e+00 3.127555e-06 ; 0.347750 -3.127555e-06 0.000000e+00 3.387941e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 718 + OG_Lyso_90 CG_Lyso_92 1 0.000000e+00 1.072292e-06 ; 0.318072 -1.072292e-06 0.000000e+00 2.307044e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 719 + OG_Lyso_90 OD1_Lyso_92 1 0.000000e+00 7.260207e-07 ; 0.307902 -7.260207e-07 0.000000e+00 1.813598e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 705 720 + OG_Lyso_90 OD2_Lyso_92 1 0.000000e+00 7.260207e-07 ; 0.307902 -7.260207e-07 0.000000e+00 1.813598e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 705 721 + OG_Lyso_90 C_Lyso_92 1 0.000000e+00 6.979226e-07 ; 0.306891 -6.979226e-07 0.000000e+00 1.627192e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 722 + OG_Lyso_90 O_Lyso_92 1 0.000000e+00 1.101392e-06 ; 0.318783 -1.101392e-06 0.000000e+00 2.549129e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 723 + OG_Lyso_90 N_Lyso_93 1 0.000000e+00 7.409368e-07 ; 0.308424 -7.409368e-07 0.000000e+00 3.117122e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 724 + OG_Lyso_90 CA_Lyso_93 1 0.000000e+00 3.746741e-06 ; 0.353024 -3.746741e-06 0.000000e+00 9.632665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 725 + OG_Lyso_90 CB_Lyso_93 1 0.000000e+00 3.617997e-06 ; 0.351997 -3.617997e-06 0.000000e+00 9.175657e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 726 + OG_Lyso_90 CG1_Lyso_94 1 0.000000e+00 2.147322e-06 ; 0.337022 -2.147322e-06 0.000000e+00 1.798602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 732 + OG_Lyso_90 CG2_Lyso_94 1 0.000000e+00 2.147322e-06 ; 0.337022 -2.147322e-06 0.000000e+00 1.798602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 733 OG_Lyso_90 C_Lyso_121 1 2.523742e-03 7.222294e-06 ; 0.376795 2.204726e-01 1.002566e-01 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 937 OG_Lyso_90 O_Lyso_121 1 6.035048e-04 4.037188e-07 ; 0.295733 2.255395e-01 1.105240e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 938 OG_Lyso_90 N_Lyso_122 1 2.387828e-03 5.696992e-06 ; 0.365545 2.502076e-01 1.776671e-01 1.225000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 939 @@ -43412,30 +48546,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_90 NE2_Lyso_122 1 3.470320e-04 1.301957e-07 ; 0.268558 2.312503e-01 1.233622e-01 9.050000e-07 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 705 945 OG_Lyso_90 C_Lyso_122 1 1.650176e-03 2.177599e-06 ; 0.331188 3.126240e-01 5.904998e-01 2.500500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 946 OG_Lyso_90 O_Lyso_122 1 3.121405e-04 7.852851e-08 ; 0.251254 3.101794e-01 5.633657e-01 2.485000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 947 - OG_Lyso_90 N_Lyso_123 1 0.000000e+00 7.568712e-07 ; 0.308972 -7.568712e-07 5.691050e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 948 OG_Lyso_90 CA_Lyso_123 1 3.846597e-03 3.442476e-05 ; 0.455651 1.074540e-01 1.139251e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 949 - OG_Lyso_90 C_Lyso_123 1 0.000000e+00 1.671227e-06 ; 0.330055 -1.671227e-06 6.946000e-05 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 955 OG_Lyso_90 CA_Lyso_124 1 3.247535e-03 2.311463e-05 ; 0.438587 1.140672e-01 1.293855e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 958 OG_Lyso_90 CB_Lyso_124 1 2.455916e-03 1.291578e-05 ; 0.417015 1.167472e-01 1.362330e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 959 OG_Lyso_90 CG_Lyso_124 1 1.041243e-03 1.078853e-06 ; 0.318103 2.512363e-01 1.812192e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 960 OG_Lyso_90 CD_Lyso_124 1 2.529147e-03 7.193825e-06 ; 0.376413 2.222943e-01 1.038333e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 961 OG_Lyso_90 CE_Lyso_124 1 7.754005e-04 5.764102e-07 ; 0.300978 2.607718e-01 2.177167e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 962 OG_Lyso_90 NZ_Lyso_124 1 2.583917e-04 6.679963e-08 ; 0.252396 2.498752e-01 1.765345e-01 1.700000e-07 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 705 963 - OG_Lyso_90 CZ2_Lyso_126 1 0.000000e+00 1.464343e-06 ; 0.326440 -1.464343e-06 2.272450e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 986 C_Lyso_90 CG_Lyso_91 1 0.000000e+00 9.905342e-06 ; 0.382815 -9.905342e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 711 C_Lyso_90 CD1_Lyso_91 1 0.000000e+00 4.838047e-06 ; 0.360625 -4.838047e-06 1.363859e-01 4.568058e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 712 C_Lyso_90 CD2_Lyso_91 1 0.000000e+00 4.838047e-06 ; 0.360625 -4.838047e-06 1.363859e-01 4.568058e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 713 C_Lyso_90 O_Lyso_91 1 0.000000e+00 1.363309e-06 ; 0.324501 -1.363309e-06 9.999890e-01 9.180283e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 706 715 C_Lyso_90 N_Lyso_92 1 0.000000e+00 1.575439e-05 ; 0.397909 -1.575439e-05 9.948028e-01 9.670342e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 706 716 C_Lyso_90 CA_Lyso_92 1 0.000000e+00 4.605938e-05 ; 0.435121 -4.605938e-05 6.949176e-01 8.108459e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 717 - C_Lyso_90 CB_Lyso_92 1 0.000000e+00 9.023561e-06 ; 0.379852 -9.023561e-06 2.085750e-05 1.271167e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 718 - C_Lyso_90 CG_Lyso_92 1 0.000000e+00 3.932203e-06 ; 0.354448 -3.932203e-06 5.145000e-06 5.851699e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 719 - C_Lyso_90 OD1_Lyso_92 1 0.000000e+00 5.831433e-07 ; 0.302330 -5.831433e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 720 - C_Lyso_90 OD2_Lyso_92 1 0.000000e+00 5.831433e-07 ; 0.302330 -5.831433e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 721 + C_Lyso_90 CB_Lyso_92 1 0.000000e+00 4.923258e-06 ; 0.361150 -4.923258e-06 2.085750e-05 1.271167e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 718 + C_Lyso_90 CG_Lyso_92 1 0.000000e+00 1.694081e-06 ; 0.330429 -1.694081e-06 5.145000e-06 5.851699e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 719 + C_Lyso_90 OD1_Lyso_92 1 0.000000e+00 4.372589e-07 ; 0.295163 -4.372589e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 720 + C_Lyso_90 OD2_Lyso_92 1 0.000000e+00 4.372589e-07 ; 0.295163 -4.372589e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 721 + C_Lyso_90 C_Lyso_92 1 0.000000e+00 1.566920e-06 ; 0.328287 -1.566920e-06 0.000000e+00 4.566435e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 722 + C_Lyso_90 O_Lyso_92 1 0.000000e+00 5.779509e-07 ; 0.302105 -5.779509e-07 0.000000e+00 3.967210e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 706 723 + C_Lyso_90 N_Lyso_93 1 0.000000e+00 6.340190e-07 ; 0.304445 -6.340190e-07 0.000000e+00 1.005562e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 706 724 + C_Lyso_90 CA_Lyso_93 1 0.000000e+00 5.861115e-06 ; 0.366436 -5.861115e-06 0.000000e+00 1.382086e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 725 + C_Lyso_90 CB_Lyso_93 1 0.000000e+00 2.297388e-06 ; 0.338924 -2.297388e-06 0.000000e+00 1.104966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 726 C_Lyso_90 CA_Lyso_122 1 1.009675e-02 1.412967e-04 ; 0.490899 1.803728e-01 4.634471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 940 - C_Lyso_90 CB_Lyso_122 1 0.000000e+00 6.685884e-06 ; 0.370479 -6.685884e-06 1.001750e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 941 - C_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.800725e-06 ; 0.344566 -2.800725e-06 8.661350e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 943 - C_Lyso_90 NE2_Lyso_122 1 0.000000e+00 2.805774e-06 ; 0.344618 -2.805774e-06 8.523900e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 706 945 C_Lyso_90 CG_Lyso_124 1 7.081976e-03 4.743637e-05 ; 0.434170 2.643245e-01 2.331214e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 960 C_Lyso_90 CD_Lyso_124 1 6.739517e-03 4.479240e-05 ; 0.433607 2.535089e-01 1.893200e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 961 C_Lyso_90 CE_Lyso_124 1 3.644252e-03 1.124888e-05 ; 0.381578 2.951531e-01 4.219062e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 962 @@ -43455,8 +48588,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_90 CG_Lyso_92 1 0.000000e+00 6.957825e-07 ; 0.306812 -6.957825e-07 2.986212e-03 1.171338e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 719 O_Lyso_90 OD1_Lyso_92 1 0.000000e+00 3.397763e-05 ; 0.424228 -3.397763e-05 5.273377e-02 2.266825e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 707 720 O_Lyso_90 OD2_Lyso_92 1 0.000000e+00 3.397763e-05 ; 0.424228 -3.397763e-05 5.273377e-02 2.266825e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 707 721 - O_Lyso_90 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 723 - O_Lyso_90 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 728 + O_Lyso_90 C_Lyso_92 1 0.000000e+00 4.753401e-07 ; 0.297224 -4.753401e-07 0.000000e+00 2.426632e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 722 + O_Lyso_90 O_Lyso_92 1 0.000000e+00 7.440781e-06 ; 0.373796 -7.440781e-06 0.000000e+00 8.533604e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 723 + O_Lyso_90 N_Lyso_93 1 0.000000e+00 4.311610e-07 ; 0.294818 -4.311610e-07 0.000000e+00 9.836345e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 707 724 + O_Lyso_90 CA_Lyso_93 1 0.000000e+00 2.675106e-06 ; 0.343251 -2.675106e-06 0.000000e+00 1.478535e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 707 725 + O_Lyso_90 CB_Lyso_93 1 0.000000e+00 2.758935e-06 ; 0.344135 -2.758935e-06 0.000000e+00 1.324786e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 707 726 + O_Lyso_90 O_Lyso_93 1 0.000000e+00 3.597750e-06 ; 0.351832 -3.597750e-06 0.000000e+00 5.306045e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 728 O_Lyso_90 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 735 O_Lyso_90 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 746 O_Lyso_90 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 757 @@ -43490,14 +48627,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_90 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 922 O_Lyso_90 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 930 O_Lyso_90 O_Lyso_121 1 4.496385e-03 1.990554e-05 ; 0.405215 2.539177e-01 1.908151e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 938 - O_Lyso_90 CB_Lyso_122 1 0.000000e+00 2.602373e-06 ; 0.342463 -2.602373e-06 2.145675e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 941 - O_Lyso_90 CD_Lyso_122 1 0.000000e+00 9.630126e-07 ; 0.315236 -9.630126e-07 4.910150e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 943 O_Lyso_90 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 944 - O_Lyso_90 NE2_Lyso_122 1 0.000000e+00 9.504532e-07 ; 0.314891 -9.504532e-07 5.404175e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 707 945 O_Lyso_90 O_Lyso_122 1 2.978711e-03 1.679977e-05 ; 0.421903 1.320363e-01 1.828323e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 947 O_Lyso_90 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 953 O_Lyso_90 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 956 - O_Lyso_90 CA_Lyso_124 1 0.000000e+00 4.446482e-06 ; 0.358098 -4.446482e-06 9.082375e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 707 958 O_Lyso_90 CB_Lyso_124 1 1.788861e-03 9.954468e-06 ; 0.420959 8.036648e-02 6.764722e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 959 O_Lyso_90 CG_Lyso_124 1 2.005836e-03 3.624153e-06 ; 0.348994 2.775394e-01 3.006202e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 960 O_Lyso_90 CD_Lyso_124 1 1.801407e-03 2.924875e-06 ; 0.342833 2.773680e-01 2.996303e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 961 @@ -43559,19 +48692,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_91 CD1_Lyso_91 1 0.000000e+00 5.415033e-06 ; 0.364027 -5.415033e-06 9.968826e-01 8.705721e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 712 N_Lyso_91 CD2_Lyso_91 1 0.000000e+00 5.415033e-06 ; 0.364027 -5.415033e-06 9.968826e-01 8.705721e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 713 N_Lyso_91 CA_Lyso_92 1 0.000000e+00 2.407384e-05 ; 0.412220 -2.407384e-05 9.999876e-01 9.999203e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 717 - N_Lyso_91 OD1_Lyso_92 1 0.000000e+00 6.972195e-07 ; 0.306865 -6.972195e-07 4.542500e-06 1.848525e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 720 - N_Lyso_91 OD2_Lyso_92 1 0.000000e+00 6.972195e-07 ; 0.306865 -6.972195e-07 4.542500e-06 1.848525e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 721 - N_Lyso_91 CB_Lyso_95 1 0.000000e+00 7.543294e-06 ; 0.374223 -7.543294e-06 1.477500e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 738 + N_Lyso_91 CB_Lyso_92 1 0.000000e+00 2.953693e-06 ; 0.346096 -2.953693e-06 0.000000e+00 1.696756e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 718 + N_Lyso_91 CG_Lyso_92 1 0.000000e+00 8.300395e-07 ; 0.311357 -8.300395e-07 0.000000e+00 3.153742e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 719 + N_Lyso_91 OD1_Lyso_92 1 0.000000e+00 2.523205e-07 ; 0.281944 -2.523205e-07 0.000000e+00 1.877860e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 720 + N_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.523205e-07 ; 0.281944 -2.523205e-07 0.000000e+00 1.877860e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 721 + N_Lyso_91 C_Lyso_92 1 0.000000e+00 9.243615e-07 ; 0.314162 -9.243615e-07 0.000000e+00 5.421189e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 722 + N_Lyso_91 O_Lyso_92 1 0.000000e+00 2.628492e-07 ; 0.282906 -2.628492e-07 0.000000e+00 2.495723e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 708 723 + N_Lyso_91 N_Lyso_93 1 0.000000e+00 3.261090e-07 ; 0.288036 -3.261090e-07 0.000000e+00 8.586507e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 724 + N_Lyso_91 CA_Lyso_93 1 0.000000e+00 9.103089e-06 ; 0.380130 -9.103089e-06 0.000000e+00 5.392817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 725 + N_Lyso_91 CB_Lyso_93 1 0.000000e+00 3.022391e-06 ; 0.346760 -3.022391e-06 0.000000e+00 2.806240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 726 N_Lyso_91 CG_Lyso_96 1 7.058660e-03 5.329805e-05 ; 0.442926 2.337078e-01 1.293360e-01 3.800000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 750 N_Lyso_91 NE_Lyso_96 1 2.852259e-03 1.038859e-05 ; 0.392248 1.957770e-01 6.233503e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 752 N_Lyso_91 CZ_Lyso_96 1 1.671333e-03 7.837038e-06 ; 0.409118 8.910740e-02 8.003825e-03 2.355500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 753 N_Lyso_91 NH1_Lyso_96 1 2.129564e-03 6.320746e-06 ; 0.379093 1.793714e-01 4.546017e-02 5.172000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 754 N_Lyso_91 NH2_Lyso_96 1 2.129564e-03 6.320746e-06 ; 0.379093 1.793714e-01 4.546017e-02 5.172000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 755 - N_Lyso_91 CA_Lyso_122 1 0.000000e+00 9.845828e-06 ; 0.382623 -9.845828e-06 2.026950e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 940 N_Lyso_91 CE_Lyso_124 1 2.490200e-03 2.019646e-05 ; 0.448236 7.675972e-02 6.311147e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 962 N_Lyso_91 NZ_Lyso_124 1 2.825882e-03 9.561638e-06 ; 0.387463 2.087928e-01 8.007657e-02 2.502000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 708 963 - N_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 2.356992e-06 ; 0.339649 -2.356992e-06 3.625750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 986 - N_Lyso_91 CZ3_Lyso_126 1 0.000000e+00 1.778162e-06 ; 0.331765 -1.778162e-06 4.466025e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 987 N_Lyso_91 CH2_Lyso_126 1 2.290267e-03 9.056167e-06 ; 0.397658 1.447998e-01 2.337315e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 988 CA_Lyso_91 CB_Lyso_92 1 0.000000e+00 3.630793e-05 ; 0.426580 -3.630793e-05 9.999895e-01 9.999991e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 718 CA_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.645579e-05 ; 0.399356 -1.645579e-05 9.838614e-01 7.688788e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 719 @@ -43581,7 +48717,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_91 O_Lyso_92 1 0.000000e+00 2.299003e-06 ; 0.338944 -2.299003e-06 9.999938e-01 7.552125e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 723 CA_Lyso_91 N_Lyso_93 1 0.000000e+00 1.443213e-04 ; 0.478569 -1.443213e-04 1.659421e-02 4.934365e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 724 CA_Lyso_91 CA_Lyso_93 1 0.000000e+00 7.256498e-04 ; 0.547512 -7.256498e-04 5.498294e-02 4.975503e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 725 - CA_Lyso_91 N_Lyso_95 1 0.000000e+00 1.132746e-05 ; 0.387119 -1.132746e-05 5.637500e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 736 + CA_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.851321e-05 ; 0.403296 -1.851321e-05 0.000000e+00 1.323500e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 726 + CA_Lyso_91 C_Lyso_93 1 0.000000e+00 6.411509e-06 ; 0.369187 -6.411509e-06 0.000000e+00 2.308771e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 727 + CA_Lyso_91 O_Lyso_93 1 0.000000e+00 2.403375e-06 ; 0.340201 -2.403375e-06 0.000000e+00 2.864622e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 728 + CA_Lyso_91 N_Lyso_94 1 0.000000e+00 8.174409e-06 ; 0.376737 -8.174409e-06 0.000000e+00 2.418070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 729 + CA_Lyso_91 CA_Lyso_94 1 0.000000e+00 2.211598e-05 ; 0.409316 -2.211598e-05 0.000000e+00 8.013215e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 730 + CA_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.033393e-05 ; 0.420237 -3.033393e-05 0.000000e+00 9.972003e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 731 + CA_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.341051e-05 ; 0.392603 -1.341051e-05 0.000000e+00 6.456952e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 732 + CA_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.341051e-05 ; 0.392603 -1.341051e-05 0.000000e+00 6.456952e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 733 CA_Lyso_91 CA_Lyso_95 1 2.590405e-02 4.943791e-04 ; 0.516950 3.393247e-01 9.870886e-01 9.120250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 737 CA_Lyso_91 CB_Lyso_95 1 8.410264e-03 5.201386e-05 ; 0.428435 3.399696e-01 9.994158e-01 1.878875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 738 CA_Lyso_91 CG_Lyso_95 1 2.262974e-02 3.960563e-04 ; 0.509542 3.232527e-01 7.245080e-01 3.504875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 739 @@ -43596,14 +48739,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_91 CZ_Lyso_96 1 1.485463e-02 1.724933e-04 ; 0.475866 3.198096e-01 6.780625e-01 2.100300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 753 CA_Lyso_91 NH1_Lyso_96 1 1.060584e-02 9.518463e-05 ; 0.455866 2.954359e-01 4.242083e-01 5.109425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 754 CA_Lyso_91 NH2_Lyso_96 1 1.060584e-02 9.518463e-05 ; 0.455866 2.954359e-01 4.242083e-01 5.109425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 755 - CA_Lyso_91 CG_Lyso_121 1 0.000000e+00 8.554447e-05 ; 0.458159 -8.554447e-05 1.960025e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 934 - CA_Lyso_91 O_Lyso_121 1 0.000000e+00 5.232167e-06 ; 0.362986 -5.232167e-06 2.634625e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 938 CA_Lyso_91 CA_Lyso_122 1 1.183185e-02 3.324356e-04 ; 0.551369 1.052780e-01 1.092533e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 940 CA_Lyso_91 CG_Lyso_124 1 6.985108e-03 1.662034e-04 ; 0.536304 7.339161e-02 5.915087e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 960 CA_Lyso_91 CE_Lyso_124 1 1.908876e-02 3.643393e-04 ; 0.516957 2.500285e-01 1.770561e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 962 CA_Lyso_91 NZ_Lyso_124 1 4.259780e-03 1.815915e-05 ; 0.402672 2.498151e-01 1.763306e-01 2.499000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 709 963 - CA_Lyso_91 CE2_Lyso_126 1 0.000000e+00 1.737306e-05 ; 0.401165 -1.737306e-05 1.651625e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 984 - CA_Lyso_91 CE3_Lyso_126 1 0.000000e+00 1.942875e-05 ; 0.404921 -1.942875e-05 5.893750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 985 CA_Lyso_91 CZ2_Lyso_126 1 9.877592e-03 1.080613e-04 ; 0.471162 2.257209e-01 1.109106e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 986 CA_Lyso_91 CZ3_Lyso_126 1 1.085059e-02 1.156025e-04 ; 0.469086 2.546126e-01 1.933836e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 987 CA_Lyso_91 CH2_Lyso_126 1 7.145080e-03 4.297880e-05 ; 0.426456 2.969614e-01 4.368452e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 988 @@ -43614,8 +48753,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.663138e-05 ; 0.399709 -1.663138e-05 2.336380e-02 3.990004e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 710 721 CB_Lyso_91 C_Lyso_92 1 0.000000e+00 3.694967e-06 ; 0.352615 -3.694967e-06 9.997009e-01 6.690655e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 722 CB_Lyso_91 O_Lyso_92 1 0.000000e+00 1.109515e-06 ; 0.318978 -1.109515e-06 9.982253e-01 3.172107e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 710 723 + CB_Lyso_91 N_Lyso_93 1 0.000000e+00 3.443277e-06 ; 0.350548 -3.443277e-06 0.000000e+00 1.263014e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 724 CB_Lyso_91 CA_Lyso_93 1 0.000000e+00 2.234272e-05 ; 0.409664 -2.234272e-05 5.142432e-03 1.737393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 725 - CB_Lyso_91 N_Lyso_95 1 0.000000e+00 4.082750e-06 ; 0.355560 -4.082750e-06 6.987175e-04 2.729750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 736 + CB_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.043747e-05 ; 0.384488 -1.043747e-05 0.000000e+00 8.951322e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 726 + CB_Lyso_91 C_Lyso_93 1 0.000000e+00 3.734357e-06 ; 0.352927 -3.734357e-06 0.000000e+00 2.560843e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 727 + CB_Lyso_91 O_Lyso_93 1 0.000000e+00 2.939094e-06 ; 0.345954 -2.939094e-06 0.000000e+00 3.303043e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 710 728 + CB_Lyso_91 N_Lyso_94 1 0.000000e+00 4.158396e-06 ; 0.356104 -4.158396e-06 0.000000e+00 3.399592e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 729 + CB_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.527192e-05 ; 0.396879 -1.527192e-05 0.000000e+00 1.304525e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 730 + CB_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.905002e-05 ; 0.404257 -1.905002e-05 0.000000e+00 1.105355e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 731 + CB_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.354517e-05 ; 0.392930 -1.354517e-05 0.000000e+00 7.039702e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 732 + CB_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.354517e-05 ; 0.392930 -1.354517e-05 0.000000e+00 7.039702e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 733 CB_Lyso_91 CA_Lyso_95 1 9.496070e-03 6.632153e-05 ; 0.437205 3.399173e-01 9.984107e-01 3.401250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 737 CB_Lyso_91 CB_Lyso_95 1 3.253282e-03 7.782742e-06 ; 0.365709 3.399780e-01 9.995775e-01 5.210400e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 738 CB_Lyso_91 CG_Lyso_95 1 1.493020e-02 1.675341e-04 ; 0.473158 3.326351e-01 8.678638e-01 1.054957e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 739 @@ -43631,16 +48778,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_91 CZ_Lyso_96 1 8.541276e-03 7.866833e-05 ; 0.457839 2.318385e-01 1.247663e-01 2.503750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 753 CB_Lyso_91 NH1_Lyso_96 1 3.520094e-03 2.511695e-05 ; 0.438769 1.233336e-01 1.546412e-02 5.633975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 754 CB_Lyso_91 NH2_Lyso_96 1 3.520094e-03 2.511695e-05 ; 0.438769 1.233336e-01 1.546412e-02 5.633975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 755 - CB_Lyso_91 C_Lyso_96 1 0.000000e+00 6.714192e-06 ; 0.370609 -6.714192e-06 9.728825e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 756 CB_Lyso_91 CB_Lyso_99 1 6.881616e-03 9.680244e-05 ; 0.491322 1.223023e-01 1.516025e-02 6.562000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 770 - CB_Lyso_91 CB_Lyso_121 1 0.000000e+00 2.003411e-05 ; 0.405958 -2.003411e-05 2.055550e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 933 - CB_Lyso_91 CD1_Lyso_121 1 0.000000e+00 1.284759e-05 ; 0.391203 -1.284759e-05 6.778475e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 935 - CB_Lyso_91 CD2_Lyso_121 1 0.000000e+00 1.284759e-05 ; 0.391203 -1.284759e-05 6.778475e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 936 - CB_Lyso_91 CB_Lyso_122 1 0.000000e+00 2.281932e-05 ; 0.410385 -2.281932e-05 6.314500e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 941 - CB_Lyso_91 CG_Lyso_122 1 0.000000e+00 2.139874e-05 ; 0.408193 -2.139874e-05 1.152875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 942 - CB_Lyso_91 CE_Lyso_124 1 0.000000e+00 2.729220e-05 ; 0.416553 -2.729220e-05 9.487500e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 962 CB_Lyso_91 NZ_Lyso_124 1 4.197244e-03 3.960699e-05 ; 0.459693 1.111979e-01 1.224355e-02 2.672500e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 710 963 - CB_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 8.793682e-06 ; 0.379036 -8.793682e-06 1.135575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 986 CB_Lyso_91 CZ3_Lyso_126 1 5.165693e-03 5.025672e-05 ; 0.462038 1.327404e-01 1.853263e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 987 CB_Lyso_91 CH2_Lyso_126 1 7.249981e-03 6.217444e-05 ; 0.452424 2.113498e-01 8.411511e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 988 CG_Lyso_91 O_Lyso_91 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 9.998958e-01 9.994126e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 715 @@ -43652,13 +48791,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.532293e-05 ; 0.413961 -2.532293e-05 1.095358e-02 2.127090e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 711 721 CG_Lyso_91 C_Lyso_92 1 0.000000e+00 5.049772e-05 ; 0.438469 -5.049772e-05 3.310778e-02 2.590899e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 722 CG_Lyso_91 O_Lyso_92 1 0.000000e+00 2.408427e-05 ; 0.412235 -2.408427e-05 1.899166e-01 2.107081e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 723 - CG_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.748659e-05 ; 0.449195 -6.748659e-05 7.598975e-04 1.697664e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 725 + CG_Lyso_91 N_Lyso_93 1 0.000000e+00 6.786893e-06 ; 0.370942 -6.786893e-06 0.000000e+00 7.700307e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 724 + CG_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.107551e-05 ; 0.445474 -6.107551e-05 7.598975e-04 1.697664e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 725 + CG_Lyso_91 CB_Lyso_93 1 0.000000e+00 2.627772e-05 ; 0.415240 -2.627772e-05 0.000000e+00 8.704324e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 726 + CG_Lyso_91 C_Lyso_93 1 0.000000e+00 7.676992e-06 ; 0.374771 -7.676992e-06 0.000000e+00 1.757049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 727 + CG_Lyso_91 O_Lyso_93 1 0.000000e+00 6.156212e-06 ; 0.367939 -6.156212e-06 0.000000e+00 2.434815e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 728 + CG_Lyso_91 N_Lyso_94 1 0.000000e+00 8.023808e-06 ; 0.376153 -8.023808e-06 0.000000e+00 2.123140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 729 + CG_Lyso_91 CA_Lyso_94 1 0.000000e+00 3.162473e-05 ; 0.421699 -3.162473e-05 0.000000e+00 1.276058e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 730 + CG_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.144796e-05 ; 0.421502 -3.144796e-05 0.000000e+00 1.223936e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 731 + CG_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.463669e-05 ; 0.395476 -1.463669e-05 0.000000e+00 9.145227e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 732 + CG_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.463669e-05 ; 0.395476 -1.463669e-05 0.000000e+00 9.145227e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 733 CG_Lyso_91 N_Lyso_95 1 4.161256e-03 4.559669e-05 ; 0.471286 9.494136e-02 8.954715e-03 2.253625e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 736 CG_Lyso_91 CA_Lyso_95 1 1.408269e-02 1.458251e-04 ; 0.466865 3.400000e-01 1.000000e+00 1.348520e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 737 CG_Lyso_91 CB_Lyso_95 1 3.957059e-03 1.198711e-05 ; 0.380385 3.265657e-01 1.000000e+00 1.865947e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 738 CG_Lyso_91 CG_Lyso_95 1 1.491841e-02 1.837637e-04 ; 0.480569 3.027788e-01 9.781310e-01 2.884585e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 739 CG_Lyso_91 CD_Lyso_95 1 1.031312e-02 9.211125e-05 ; 0.455499 2.886736e-01 9.787992e-01 3.786662e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 740 - CG_Lyso_91 NE_Lyso_95 1 0.000000e+00 7.846042e-06 ; 0.375452 -7.846042e-06 1.140145e-03 1.109317e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 741 + CG_Lyso_91 CZ_Lyso_95 1 0.000000e+00 1.455301e-05 ; 0.395287 -1.455301e-05 0.000000e+00 3.057920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 742 + CG_Lyso_91 NH1_Lyso_95 1 0.000000e+00 8.264116e-06 ; 0.377080 -8.264116e-06 0.000000e+00 2.612870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 743 + CG_Lyso_91 NH2_Lyso_95 1 0.000000e+00 8.264116e-06 ; 0.377080 -8.264116e-06 0.000000e+00 2.612870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 744 CG_Lyso_91 C_Lyso_95 1 7.659298e-03 4.317506e-05 ; 0.421865 3.396918e-01 9.940861e-01 1.313375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 745 CG_Lyso_91 O_Lyso_95 1 7.377130e-03 4.252105e-05 ; 0.423434 3.199712e-01 6.801733e-01 4.669075e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 746 CG_Lyso_91 N_Lyso_96 1 6.880266e-03 3.514258e-05 ; 0.414990 3.367571e-01 9.395058e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 747 @@ -43667,14 +48817,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 CG_Lyso_96 1 8.537382e-03 5.361952e-05 ; 0.429536 3.398338e-01 9.968065e-01 7.439300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 750 CG_Lyso_91 CD_Lyso_96 1 2.286300e-02 4.327793e-04 ; 0.516245 3.019534e-01 4.808901e-01 1.273170e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 751 CG_Lyso_91 NE_Lyso_96 1 8.598711e-03 8.730282e-05 ; 0.465335 2.117281e-01 8.472956e-02 1.909425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 752 - CG_Lyso_91 CZ_Lyso_96 1 0.000000e+00 1.839127e-05 ; 0.403074 -1.839127e-05 9.914000e-05 6.258100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 753 - CG_Lyso_91 NH1_Lyso_96 1 0.000000e+00 1.373660e-05 ; 0.393390 -1.373660e-05 7.037500e-06 9.759600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 754 - CG_Lyso_91 NH2_Lyso_96 1 0.000000e+00 1.373660e-05 ; 0.393390 -1.373660e-05 7.037500e-06 9.759600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 755 CG_Lyso_91 CA_Lyso_99 1 2.345903e-02 7.834262e-04 ; 0.567477 1.756152e-01 4.229032e-02 1.355975e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 769 CG_Lyso_91 CB_Lyso_99 1 1.624007e-02 2.185943e-04 ; 0.487725 3.016315e-01 4.779206e-01 1.983375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 770 CG_Lyso_91 CD1_Lyso_118 1 3.533840e-03 4.355229e-05 ; 0.480611 7.168409e-02 5.723892e-03 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 908 CG_Lyso_91 CD2_Lyso_118 1 3.533840e-03 4.355229e-05 ; 0.480611 7.168409e-02 5.723892e-03 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 909 - CG_Lyso_91 C_Lyso_118 1 0.000000e+00 1.831348e-05 ; 0.402931 -1.831348e-05 1.030825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 910 CG_Lyso_91 CA_Lyso_121 1 2.713216e-02 5.571236e-04 ; 0.523293 3.303370e-01 8.303217e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 932 CG_Lyso_91 CB_Lyso_121 1 1.302944e-02 1.258737e-04 ; 0.461496 3.371763e-01 9.471136e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 933 CG_Lyso_91 CG_Lyso_121 1 2.457596e-02 4.527212e-04 ; 0.513910 3.335264e-01 8.828777e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 934 @@ -43686,33 +48832,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 CA_Lyso_122 1 2.699020e-02 6.008082e-04 ; 0.530381 3.031212e-01 4.918188e-01 2.249500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 940 CG_Lyso_91 CB_Lyso_122 1 5.634379e-03 6.067056e-05 ; 0.469918 1.308140e-01 1.785823e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 941 CG_Lyso_91 CG_Lyso_122 1 4.142342e-03 4.760093e-05 ; 0.475038 9.011902e-02 8.161155e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 942 - CG_Lyso_91 NE2_Lyso_122 1 0.000000e+00 1.442671e-05 ; 0.395000 -1.442671e-05 7.208875e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 711 945 - CG_Lyso_91 C_Lyso_122 1 0.000000e+00 1.610481e-05 ; 0.398639 -1.610481e-05 3.118950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 946 - CG_Lyso_91 CA_Lyso_124 1 0.000000e+00 9.943525e-05 ; 0.463940 -9.943525e-05 4.900000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 958 - CG_Lyso_91 CD_Lyso_124 1 0.000000e+00 3.694190e-05 ; 0.427195 -3.694190e-05 5.018925e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 961 CG_Lyso_91 NZ_Lyso_124 1 7.714176e-03 8.146665e-05 ; 0.468398 1.826162e-01 4.838913e-02 2.038250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 711 963 CG_Lyso_91 CE3_Lyso_126 1 4.929099e-03 5.633338e-05 ; 0.474606 1.078225e-01 1.147358e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 985 CG_Lyso_91 CZ2_Lyso_126 1 4.752776e-03 5.613933e-05 ; 0.477221 1.005929e-01 9.983475e-03 1.730750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 986 CG_Lyso_91 CZ3_Lyso_126 1 9.953562e-03 7.586327e-05 ; 0.443618 3.264867e-01 7.710274e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 987 CG_Lyso_91 CH2_Lyso_126 1 1.009758e-02 7.849717e-05 ; 0.445081 3.247285e-01 7.453783e-01 4.723000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 988 CD1_Lyso_91 C_Lyso_91 1 0.000000e+00 2.112963e-05 ; 0.407763 -2.112963e-05 9.995804e-01 9.982456e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 714 - CD1_Lyso_91 O_Lyso_91 1 0.000000e+00 3.570405e-06 ; 0.351609 -3.570405e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 715 + CD1_Lyso_91 O_Lyso_91 1 0.000000e+00 3.171608e-06 ; 0.348156 -3.171608e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 715 CD1_Lyso_91 N_Lyso_92 1 0.000000e+00 5.761427e-06 ; 0.365913 -5.761427e-06 2.070173e-02 3.152625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 716 CD1_Lyso_91 CA_Lyso_92 1 0.000000e+00 5.883514e-05 ; 0.444089 -5.883514e-05 3.273707e-01 2.773464e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 717 CD1_Lyso_91 CB_Lyso_92 1 0.000000e+00 4.641434e-06 ; 0.359380 -4.641434e-06 3.350240e-03 2.222785e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 718 CD1_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.736939e-05 ; 0.401158 -1.736939e-05 2.063347e-02 1.123113e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 719 CD1_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 712 720 CD1_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 712 721 - CD1_Lyso_91 C_Lyso_92 1 0.000000e+00 4.538469e-06 ; 0.358709 -4.538469e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 722 + CD1_Lyso_91 C_Lyso_92 1 0.000000e+00 3.219289e-06 ; 0.348589 -3.219289e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 722 CD1_Lyso_91 O_Lyso_92 1 0.000000e+00 2.566596e-06 ; 0.342069 -2.566596e-06 2.362377e-03 7.323828e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 723 + CD1_Lyso_91 N_Lyso_93 1 0.000000e+00 1.613616e-06 ; 0.329092 -1.613616e-06 0.000000e+00 1.373323e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 724 + CD1_Lyso_91 CA_Lyso_93 1 0.000000e+00 1.636393e-05 ; 0.399169 -1.636393e-05 0.000000e+00 4.365803e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 725 + CD1_Lyso_91 CB_Lyso_93 1 0.000000e+00 8.287346e-06 ; 0.377168 -8.287346e-06 0.000000e+00 3.779665e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 726 + CD1_Lyso_91 C_Lyso_93 1 0.000000e+00 2.052798e-06 ; 0.335760 -2.052798e-06 0.000000e+00 6.739612e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 727 + CD1_Lyso_91 O_Lyso_93 1 0.000000e+00 2.510248e-06 ; 0.341436 -2.510248e-06 0.000000e+00 1.183895e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 728 + CD1_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.267931e-05 ; 0.390773 -1.267931e-05 0.000000e+00 6.474355e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 730 + CD1_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.355502e-05 ; 0.392954 -1.355502e-05 0.000000e+00 6.541775e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 731 + CD1_Lyso_91 CG1_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 732 + CD1_Lyso_91 CG2_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 733 CD1_Lyso_91 CA_Lyso_95 1 8.824472e-03 5.904173e-05 ; 0.434089 3.297299e-01 9.817967e-01 1.723765e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 737 CD1_Lyso_91 CB_Lyso_95 1 2.337781e-03 4.146678e-06 ; 0.347923 3.294940e-01 9.996007e-01 1.763010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 738 CD1_Lyso_91 CG_Lyso_95 1 5.847111e-03 2.840954e-05 ; 0.411548 3.008558e-01 9.782079e-01 2.993557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 739 CD1_Lyso_91 CD_Lyso_95 1 2.206297e-03 4.249565e-06 ; 0.352734 2.863674e-01 9.815718e-01 3.969700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 740 CD1_Lyso_91 NE_Lyso_95 1 5.433347e-03 3.514901e-05 ; 0.431659 2.099722e-01 1.001511e-01 1.761667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 741 - CD1_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.775738e-06 ; 0.365988 -5.775738e-06 8.607750e-04 3.680692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 742 - CD1_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 743 - CD1_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 744 + CD1_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.394808e-06 ; 0.363913 -5.394808e-06 0.000000e+00 3.636230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 742 + CD1_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 743 + CD1_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 744 CD1_Lyso_91 C_Lyso_95 1 3.013669e-03 6.701093e-06 ; 0.361278 3.388328e-01 9.777901e-01 3.411100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 745 CD1_Lyso_91 O_Lyso_95 1 1.765262e-03 2.321097e-06 ; 0.330989 3.356332e-01 9.194040e-01 5.439825e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 746 CD1_Lyso_91 N_Lyso_96 1 1.191810e-03 1.886965e-06 ; 0.341397 1.881871e-01 5.386468e-02 3.275000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 747 @@ -43720,9 +48871,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CB_Lyso_96 1 3.246698e-03 1.778201e-05 ; 0.419846 1.481982e-01 2.495270e-02 4.562850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 749 CD1_Lyso_91 CG_Lyso_96 1 1.866516e-03 4.950319e-06 ; 0.372049 1.759422e-01 4.255726e-02 7.314350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 750 CD1_Lyso_91 CD_Lyso_96 1 4.262128e-03 4.645201e-05 ; 0.470865 9.776614e-02 9.454932e-03 1.112487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 751 - CD1_Lyso_91 NE_Lyso_96 1 0.000000e+00 3.006649e-06 ; 0.346609 -3.006649e-06 7.681425e-04 3.175325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 752 CD1_Lyso_91 C_Lyso_96 1 2.826202e-03 2.254772e-05 ; 0.447009 8.856123e-02 7.920147e-03 5.812750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 756 - CD1_Lyso_91 O_Lyso_96 1 0.000000e+00 1.580467e-06 ; 0.328523 -1.580467e-06 1.033122e-03 1.808600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 757 CD1_Lyso_91 N_Lyso_99 1 3.163099e-03 2.175727e-05 ; 0.436096 1.149639e-01 1.316374e-02 3.516500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 768 CD1_Lyso_91 CA_Lyso_99 1 1.487496e-02 1.768165e-04 ; 0.477725 3.128448e-01 5.930143e-01 2.662500e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 769 CD1_Lyso_91 CB_Lyso_99 1 2.706455e-03 5.466686e-06 ; 0.355539 3.349790e-01 9.079038e-01 2.000400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 770 @@ -43731,11 +48880,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CG_Lyso_118 1 3.295974e-03 3.412877e-05 ; 0.466863 7.957692e-02 6.662720e-03 5.000500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 907 CD1_Lyso_91 CD1_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 908 CD1_Lyso_91 CD2_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 909 - CD1_Lyso_91 C_Lyso_118 1 0.000000e+00 5.294805e-06 ; 0.363346 -5.294805e-06 6.557375e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 910 CD1_Lyso_91 CA_Lyso_121 1 9.903473e-03 7.278137e-05 ; 0.440933 3.368952e-01 9.420057e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 932 CD1_Lyso_91 CB_Lyso_121 1 4.506493e-03 1.501571e-05 ; 0.386472 3.381204e-01 9.644785e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 933 CD1_Lyso_91 CG_Lyso_121 1 8.199127e-03 4.991675e-05 ; 0.427313 3.366890e-01 9.382753e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 934 - CD1_Lyso_91 CD1_Lyso_121 1 5.016542e-03 2.157323e-05 ; 0.403260 2.916311e-01 3.942599e-01 1.341500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 935 + CD1_Lyso_91 CD1_Lyso_121 1 4.737063e-03 1.696953e-05 ; 0.391165 3.305891e-01 8.343591e-01 2.499500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 935 CD1_Lyso_91 CD2_Lyso_121 1 4.737063e-03 1.696953e-05 ; 0.391165 3.305891e-01 8.343591e-01 2.499500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 936 CD1_Lyso_91 C_Lyso_121 1 2.395057e-03 7.698083e-06 ; 0.384159 1.862899e-01 5.193364e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 937 CD1_Lyso_91 O_Lyso_121 1 6.635262e-04 7.213460e-07 ; 0.320662 1.525853e-01 2.715065e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 938 @@ -43743,41 +48891,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CA_Lyso_122 1 9.117908e-03 6.976254e-05 ; 0.443903 2.979258e-01 4.450279e-01 1.576750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 940 CD1_Lyso_91 CB_Lyso_122 1 1.436839e-03 4.452834e-06 ; 0.381831 1.159097e-01 1.340553e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 941 CD1_Lyso_91 CG_Lyso_122 1 1.458117e-03 6.236922e-06 ; 0.402899 8.522248e-02 7.427307e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 942 - CD1_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.492156e-06 ; 0.364456 -5.492156e-06 4.989775e-04 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 943 - CD1_Lyso_91 OE1_Lyso_122 1 0.000000e+00 1.562450e-06 ; 0.328209 -1.562450e-06 1.117350e-03 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 944 - CD1_Lyso_91 NE2_Lyso_122 1 0.000000e+00 5.553144e-06 ; 0.364792 -5.553144e-06 4.569425e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 712 945 CD1_Lyso_91 CA_Lyso_124 1 7.155083e-03 1.427166e-04 ; 0.520767 8.967983e-02 8.092475e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 958 - CD1_Lyso_91 CB_Lyso_124 1 0.000000e+00 1.338399e-05 ; 0.392538 -1.338399e-05 4.998375e-04 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 959 CD1_Lyso_91 CG_Lyso_124 1 3.713151e-03 2.439447e-05 ; 0.432771 1.412973e-01 2.184977e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 960 CD1_Lyso_91 CD_Lyso_124 1 2.821084e-03 2.447138e-05 ; 0.453287 8.130434e-02 6.887912e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 961 CD1_Lyso_91 CE_Lyso_124 1 2.428324e-03 1.180363e-05 ; 0.411577 1.248929e-01 1.593513e-02 2.000000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 962 CD1_Lyso_91 NZ_Lyso_124 1 3.226896e-03 1.244843e-05 ; 0.396024 2.091199e-01 8.058216e-02 2.514750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 712 963 - CD1_Lyso_91 CD2_Lyso_126 1 0.000000e+00 6.429792e-06 ; 0.369275 -6.429792e-06 1.362600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 982 - CD1_Lyso_91 CE2_Lyso_126 1 0.000000e+00 6.815070e-06 ; 0.371070 -6.815070e-06 7.993500e-05 2.125000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 984 CD1_Lyso_91 CE3_Lyso_126 1 2.793870e-03 1.758837e-05 ; 0.429705 1.109499e-01 1.218525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 985 CD1_Lyso_91 CZ2_Lyso_126 1 8.189054e-03 5.628119e-05 ; 0.436035 2.978820e-01 4.446528e-01 6.406500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 986 CD1_Lyso_91 CZ3_Lyso_126 1 1.675349e-03 2.080134e-06 ; 0.327842 3.373333e-01 9.499795e-01 2.505750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 987 CD1_Lyso_91 CH2_Lyso_126 1 1.790171e-03 2.383235e-06 ; 0.331674 3.361726e-01 9.289978e-01 4.997000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 988 - CD1_Lyso_91 CA_Lyso_153 1 0.000000e+00 3.979950e-05 ; 0.429856 -3.979950e-05 1.722250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 1203 - CD1_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.140875e-05 ; 0.387350 -1.140875e-05 1.693150e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 1204 CD2_Lyso_91 C_Lyso_91 1 0.000000e+00 2.112963e-05 ; 0.407763 -2.112963e-05 9.995804e-01 9.982456e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 714 - CD2_Lyso_91 O_Lyso_91 1 0.000000e+00 3.570405e-06 ; 0.351609 -3.570405e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 715 + CD2_Lyso_91 O_Lyso_91 1 0.000000e+00 3.171608e-06 ; 0.348156 -3.171608e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 715 CD2_Lyso_91 N_Lyso_92 1 0.000000e+00 5.761427e-06 ; 0.365913 -5.761427e-06 2.070173e-02 3.152625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 716 CD2_Lyso_91 CA_Lyso_92 1 0.000000e+00 5.883514e-05 ; 0.444089 -5.883514e-05 3.273707e-01 2.773464e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 717 CD2_Lyso_91 CB_Lyso_92 1 0.000000e+00 4.641434e-06 ; 0.359380 -4.641434e-06 3.350240e-03 2.222785e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 718 CD2_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.736939e-05 ; 0.401158 -1.736939e-05 2.063347e-02 1.123113e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 719 CD2_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 713 720 CD2_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 713 721 - CD2_Lyso_91 C_Lyso_92 1 0.000000e+00 4.538469e-06 ; 0.358709 -4.538469e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 722 + CD2_Lyso_91 C_Lyso_92 1 0.000000e+00 3.219289e-06 ; 0.348589 -3.219289e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 722 CD2_Lyso_91 O_Lyso_92 1 0.000000e+00 2.566596e-06 ; 0.342069 -2.566596e-06 2.362377e-03 7.323828e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 723 + CD2_Lyso_91 N_Lyso_93 1 0.000000e+00 1.613616e-06 ; 0.329092 -1.613616e-06 0.000000e+00 1.373323e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 724 + CD2_Lyso_91 CA_Lyso_93 1 0.000000e+00 1.636393e-05 ; 0.399169 -1.636393e-05 0.000000e+00 4.365803e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 725 + CD2_Lyso_91 CB_Lyso_93 1 0.000000e+00 8.287346e-06 ; 0.377168 -8.287346e-06 0.000000e+00 3.779665e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 726 + CD2_Lyso_91 C_Lyso_93 1 0.000000e+00 2.052798e-06 ; 0.335760 -2.052798e-06 0.000000e+00 6.739612e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 727 + CD2_Lyso_91 O_Lyso_93 1 0.000000e+00 2.510248e-06 ; 0.341436 -2.510248e-06 0.000000e+00 1.183895e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 728 + CD2_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.267931e-05 ; 0.390773 -1.267931e-05 0.000000e+00 6.474355e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 730 + CD2_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.355502e-05 ; 0.392954 -1.355502e-05 0.000000e+00 6.541775e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 731 + CD2_Lyso_91 CG1_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 732 + CD2_Lyso_91 CG2_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 733 CD2_Lyso_91 CA_Lyso_95 1 8.824472e-03 5.904173e-05 ; 0.434089 3.297299e-01 9.817967e-01 1.723765e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 737 CD2_Lyso_91 CB_Lyso_95 1 2.337781e-03 4.146678e-06 ; 0.347923 3.294940e-01 9.996007e-01 1.763010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 738 CD2_Lyso_91 CG_Lyso_95 1 5.847111e-03 2.840954e-05 ; 0.411548 3.008558e-01 9.782079e-01 2.993557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 739 CD2_Lyso_91 CD_Lyso_95 1 2.206297e-03 4.249565e-06 ; 0.352734 2.863674e-01 9.815718e-01 3.969700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 740 CD2_Lyso_91 NE_Lyso_95 1 5.433347e-03 3.514901e-05 ; 0.431659 2.099722e-01 1.001511e-01 1.761667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 741 - CD2_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.775738e-06 ; 0.365988 -5.775738e-06 8.607750e-04 3.680692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 742 - CD2_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 743 - CD2_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 744 + CD2_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.394808e-06 ; 0.363913 -5.394808e-06 0.000000e+00 3.636230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 742 + CD2_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 743 + CD2_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 744 CD2_Lyso_91 C_Lyso_95 1 3.013669e-03 6.701093e-06 ; 0.361278 3.388328e-01 9.777901e-01 3.411100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 745 CD2_Lyso_91 O_Lyso_95 1 1.765262e-03 2.321097e-06 ; 0.330989 3.356332e-01 9.194040e-01 5.439825e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 746 CD2_Lyso_91 N_Lyso_96 1 1.191810e-03 1.886965e-06 ; 0.341397 1.881871e-01 5.386468e-02 3.275000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 747 @@ -43785,17 +48934,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_91 CB_Lyso_96 1 3.246698e-03 1.778201e-05 ; 0.419846 1.481982e-01 2.495270e-02 4.562850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 749 CD2_Lyso_91 CG_Lyso_96 1 1.866516e-03 4.950319e-06 ; 0.372049 1.759422e-01 4.255726e-02 7.314350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 750 CD2_Lyso_91 CD_Lyso_96 1 4.262128e-03 4.645201e-05 ; 0.470865 9.776614e-02 9.454932e-03 1.112487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 751 - CD2_Lyso_91 NE_Lyso_96 1 0.000000e+00 3.006649e-06 ; 0.346609 -3.006649e-06 7.681425e-04 3.175325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 752 CD2_Lyso_91 C_Lyso_96 1 2.826202e-03 2.254772e-05 ; 0.447009 8.856123e-02 7.920147e-03 5.812750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 756 - CD2_Lyso_91 O_Lyso_96 1 0.000000e+00 1.580467e-06 ; 0.328523 -1.580467e-06 1.033122e-03 1.808600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 757 CD2_Lyso_91 N_Lyso_99 1 3.163099e-03 2.175727e-05 ; 0.436096 1.149639e-01 1.316374e-02 3.516500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 768 CD2_Lyso_91 CA_Lyso_99 1 1.487496e-02 1.768165e-04 ; 0.477725 3.128448e-01 5.930143e-01 2.662500e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 769 CD2_Lyso_91 CB_Lyso_99 1 2.706455e-03 5.466686e-06 ; 0.355539 3.349790e-01 9.079038e-01 2.000400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 770 CD2_Lyso_91 CA_Lyso_118 1 4.424728e-03 6.212006e-05 ; 0.491161 7.879187e-02 6.562827e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 905 CD2_Lyso_91 CB_Lyso_118 1 2.548719e-03 2.315608e-05 ; 0.456798 7.013244e-02 5.555515e-03 4.860250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 906 CD2_Lyso_91 CG_Lyso_118 1 3.295974e-03 3.412877e-05 ; 0.466863 7.957692e-02 6.662720e-03 5.000500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 907 + CD2_Lyso_91 CD1_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 908 CD2_Lyso_91 CD2_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 909 - CD2_Lyso_91 C_Lyso_118 1 0.000000e+00 5.294805e-06 ; 0.363346 -5.294805e-06 6.557375e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 910 CD2_Lyso_91 CA_Lyso_121 1 9.903473e-03 7.278137e-05 ; 0.440933 3.368952e-01 9.420057e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 932 CD2_Lyso_91 CB_Lyso_121 1 4.506493e-03 1.501571e-05 ; 0.386472 3.381204e-01 9.644785e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 933 CD2_Lyso_91 CG_Lyso_121 1 8.199127e-03 4.991675e-05 ; 0.427313 3.366890e-01 9.382753e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 934 @@ -43807,33 +48954,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_91 CA_Lyso_122 1 9.117908e-03 6.976254e-05 ; 0.443903 2.979258e-01 4.450279e-01 1.576750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 940 CD2_Lyso_91 CB_Lyso_122 1 1.436839e-03 4.452834e-06 ; 0.381831 1.159097e-01 1.340553e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 941 CD2_Lyso_91 CG_Lyso_122 1 1.458117e-03 6.236922e-06 ; 0.402899 8.522248e-02 7.427307e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 942 - CD2_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.492156e-06 ; 0.364456 -5.492156e-06 4.989775e-04 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 943 - CD2_Lyso_91 OE1_Lyso_122 1 0.000000e+00 1.562450e-06 ; 0.328209 -1.562450e-06 1.117350e-03 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 944 - CD2_Lyso_91 NE2_Lyso_122 1 0.000000e+00 5.553144e-06 ; 0.364792 -5.553144e-06 4.569425e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 713 945 CD2_Lyso_91 CA_Lyso_124 1 7.155083e-03 1.427166e-04 ; 0.520767 8.967983e-02 8.092475e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 958 - CD2_Lyso_91 CB_Lyso_124 1 0.000000e+00 1.338399e-05 ; 0.392538 -1.338399e-05 4.998375e-04 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 959 CD2_Lyso_91 CG_Lyso_124 1 3.713151e-03 2.439447e-05 ; 0.432771 1.412973e-01 2.184977e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 960 CD2_Lyso_91 CD_Lyso_124 1 2.821084e-03 2.447138e-05 ; 0.453287 8.130434e-02 6.887912e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 961 CD2_Lyso_91 CE_Lyso_124 1 2.428324e-03 1.180363e-05 ; 0.411577 1.248929e-01 1.593513e-02 2.000000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 962 CD2_Lyso_91 NZ_Lyso_124 1 3.226896e-03 1.244843e-05 ; 0.396024 2.091199e-01 8.058216e-02 2.514750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 713 963 - CD2_Lyso_91 CD2_Lyso_126 1 0.000000e+00 6.429792e-06 ; 0.369275 -6.429792e-06 1.362600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 982 - CD2_Lyso_91 CE2_Lyso_126 1 0.000000e+00 6.815070e-06 ; 0.371070 -6.815070e-06 7.993500e-05 2.125000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 984 CD2_Lyso_91 CE3_Lyso_126 1 2.793870e-03 1.758837e-05 ; 0.429705 1.109499e-01 1.218525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 985 CD2_Lyso_91 CZ2_Lyso_126 1 8.189054e-03 5.628119e-05 ; 0.436035 2.978820e-01 4.446528e-01 6.406500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 986 CD2_Lyso_91 CZ3_Lyso_126 1 1.675349e-03 2.080134e-06 ; 0.327842 3.373333e-01 9.499795e-01 2.505750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 987 CD2_Lyso_91 CH2_Lyso_126 1 1.790171e-03 2.383235e-06 ; 0.331674 3.361726e-01 9.289978e-01 4.997000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 988 - CD2_Lyso_91 CA_Lyso_153 1 0.000000e+00 3.979950e-05 ; 0.429856 -3.979950e-05 1.722250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 1203 - CD2_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.140875e-05 ; 0.387350 -1.140875e-05 1.693150e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 1204 C_Lyso_91 CG_Lyso_92 1 0.000000e+00 4.999468e-06 ; 0.361613 -4.999468e-06 9.989518e-01 9.252651e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 719 C_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.211871e-06 ; 0.321333 -1.211871e-06 3.714525e-01 3.511711e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 714 720 C_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.211871e-06 ; 0.321333 -1.211871e-06 3.714525e-01 3.511711e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 714 721 C_Lyso_91 O_Lyso_92 1 0.000000e+00 7.884006e-07 ; 0.310024 -7.884006e-07 1.000000e+00 9.456258e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 714 723 C_Lyso_91 N_Lyso_93 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.493601e-01 9.831543e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 724 C_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.181704e-05 ; 0.445922 -6.181704e-05 6.773455e-01 8.943877e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 725 + C_Lyso_91 CB_Lyso_93 1 0.000000e+00 4.217531e-06 ; 0.356524 -4.217531e-06 0.000000e+00 2.483102e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 726 + C_Lyso_91 C_Lyso_93 1 0.000000e+00 1.501976e-06 ; 0.327131 -1.501976e-06 0.000000e+00 3.891579e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 727 + C_Lyso_91 O_Lyso_93 1 0.000000e+00 4.954843e-07 ; 0.298254 -4.954843e-07 0.000000e+00 3.101822e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 714 728 + C_Lyso_91 N_Lyso_94 1 0.000000e+00 1.804682e-06 ; 0.332175 -1.804682e-06 0.000000e+00 5.215560e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 729 + C_Lyso_91 CA_Lyso_94 1 0.000000e+00 3.673036e-06 ; 0.352440 -3.673036e-06 0.000000e+00 5.790975e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 730 + C_Lyso_91 CB_Lyso_94 1 0.000000e+00 5.042074e-06 ; 0.361868 -5.042074e-06 0.000000e+00 8.314567e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 731 + C_Lyso_91 CG1_Lyso_94 1 0.000000e+00 2.309155e-06 ; 0.339069 -2.309155e-06 0.000000e+00 5.555638e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 732 + C_Lyso_91 CG2_Lyso_94 1 0.000000e+00 2.309155e-06 ; 0.339069 -2.309155e-06 0.000000e+00 5.555638e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 733 C_Lyso_91 CA_Lyso_95 1 1.456472e-02 2.070892e-04 ; 0.492201 2.560867e-01 1.989475e-01 7.499750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 737 C_Lyso_91 CB_Lyso_95 1 9.588376e-03 7.083811e-05 ; 0.441320 3.244615e-01 7.415577e-01 5.389250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 738 C_Lyso_91 CD_Lyso_95 1 5.842831e-03 6.017306e-05 ; 0.466441 1.418354e-01 2.207720e-02 2.245750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 740 - C_Lyso_91 C_Lyso_95 1 0.000000e+00 4.147296e-06 ; 0.356025 -4.147296e-06 2.918750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 745 C_Lyso_91 N_Lyso_96 1 3.612998e-03 1.849064e-05 ; 0.415127 1.764914e-01 4.300938e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 747 C_Lyso_91 CA_Lyso_96 1 1.625709e-02 2.206453e-04 ; 0.488400 2.994547e-01 4.583152e-01 2.504750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 748 C_Lyso_91 CB_Lyso_96 1 1.103900e-02 9.729423e-05 ; 0.454492 3.131211e-01 5.961754e-01 1.857500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 749 @@ -43844,7 +48990,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_91 NH1_Lyso_96 1 3.924007e-03 1.370415e-05 ; 0.389512 2.808972e-01 3.206854e-01 2.748725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 754 C_Lyso_91 NH2_Lyso_96 1 3.924007e-03 1.370415e-05 ; 0.389512 2.808972e-01 3.206854e-01 2.748725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 755 C_Lyso_91 NZ_Lyso_124 1 3.363321e-03 1.913152e-05 ; 0.422503 1.478180e-01 2.477081e-02 2.428000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 714 963 - C_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 5.002982e-06 ; 0.361634 -5.002982e-06 3.385000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 986 O_Lyso_91 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 715 O_Lyso_91 CB_Lyso_92 1 0.000000e+00 1.036780e-05 ; 0.384274 -1.036780e-05 1.000000e+00 9.998913e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 718 O_Lyso_91 CG_Lyso_92 1 0.000000e+00 7.659574e-06 ; 0.374700 -7.659574e-06 7.162315e-02 2.180474e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 715 719 @@ -43854,10 +48999,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_91 O_Lyso_92 1 0.000000e+00 3.960573e-06 ; 0.354661 -3.960573e-06 1.000000e+00 9.635872e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 723 O_Lyso_91 N_Lyso_93 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.987022e-01 8.205054e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 724 O_Lyso_91 CA_Lyso_93 1 0.000000e+00 4.202690e-05 ; 0.431811 -4.202690e-05 2.135382e-01 6.813348e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 725 - O_Lyso_91 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 728 - O_Lyso_91 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 735 + O_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.886483e-06 ; 0.333404 -1.886483e-06 0.000000e+00 2.738358e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 726 + O_Lyso_91 C_Lyso_93 1 0.000000e+00 4.899205e-07 ; 0.297973 -4.899205e-07 0.000000e+00 3.053780e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 715 727 + O_Lyso_91 O_Lyso_93 1 0.000000e+00 7.658148e-06 ; 0.374694 -7.658148e-06 0.000000e+00 1.007782e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 728 + O_Lyso_91 N_Lyso_94 1 0.000000e+00 2.551718e-07 ; 0.282208 -2.551718e-07 0.000000e+00 9.953550e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 729 + O_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.893224e-06 ; 0.333503 -1.893224e-06 0.000000e+00 1.112512e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 730 + O_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.555191e-06 ; 0.351484 -3.555191e-06 0.000000e+00 1.513514e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 731 + O_Lyso_91 CG1_Lyso_94 1 0.000000e+00 2.905138e-06 ; 0.345619 -2.905138e-06 0.000000e+00 1.473185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 732 + O_Lyso_91 CG2_Lyso_94 1 0.000000e+00 2.905138e-06 ; 0.345619 -2.905138e-06 0.000000e+00 1.473185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 733 + O_Lyso_91 O_Lyso_94 1 0.000000e+00 3.540821e-06 ; 0.351365 -3.540821e-06 0.000000e+00 4.686545e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 735 O_Lyso_91 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 746 - O_Lyso_91 N_Lyso_96 1 0.000000e+00 9.156780e-07 ; 0.313915 -9.156780e-07 3.792500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 747 O_Lyso_91 CA_Lyso_96 1 3.290607e-03 2.535178e-05 ; 0.444415 1.067785e-01 1.124538e-02 3.572000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 748 O_Lyso_91 CB_Lyso_96 1 3.609621e-03 1.281891e-05 ; 0.390599 2.541044e-01 1.915018e-01 2.237750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 749 O_Lyso_91 CG_Lyso_96 1 1.464659e-03 1.578642e-06 ; 0.320202 3.397264e-01 9.947495e-01 1.565625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 750 @@ -43954,12 +49105,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_92 OD1_Lyso_92 1 0.000000e+00 6.600954e-07 ; 0.305469 -6.600954e-07 9.257190e-01 7.582442e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 716 720 N_Lyso_92 OD2_Lyso_92 1 0.000000e+00 6.600954e-07 ; 0.305469 -6.600954e-07 9.257190e-01 7.582442e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 716 721 N_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.193322e-05 ; 0.409033 -2.193322e-05 1.000000e+00 9.999367e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 725 - N_Lyso_92 N_Lyso_95 1 0.000000e+00 1.484757e-06 ; 0.326817 -1.484757e-06 1.514250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 736 + N_Lyso_92 CB_Lyso_93 1 0.000000e+00 2.146902e-06 ; 0.337016 -2.146902e-06 0.000000e+00 1.598902e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 716 726 + N_Lyso_92 C_Lyso_93 1 0.000000e+00 6.973881e-07 ; 0.306871 -6.973881e-07 0.000000e+00 2.122078e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 727 + N_Lyso_92 O_Lyso_93 1 0.000000e+00 1.724713e-07 ; 0.273145 -1.724713e-07 0.000000e+00 9.403880e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 716 728 N_Lyso_92 CA_Lyso_95 1 1.207039e-02 1.131617e-04 ; 0.459194 3.218721e-01 7.055134e-01 4.436250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 737 N_Lyso_92 CB_Lyso_95 1 4.830719e-03 1.723469e-05 ; 0.390900 3.385012e-01 9.715718e-01 5.066500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 738 N_Lyso_92 CG_Lyso_95 1 7.103601e-03 4.933029e-05 ; 0.436790 2.557311e-01 1.975909e-01 4.950750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 739 N_Lyso_92 CD_Lyso_95 1 6.838013e-03 4.265714e-05 ; 0.429052 2.740363e-01 2.810240e-01 6.914000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 740 - N_Lyso_92 C_Lyso_95 1 0.000000e+00 1.678545e-06 ; 0.330175 -1.678545e-06 6.880200e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 745 N_Lyso_92 N_Lyso_96 1 1.838298e-03 6.474423e-06 ; 0.390060 1.304880e-01 1.774656e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 747 N_Lyso_92 CA_Lyso_96 1 8.163750e-03 8.831941e-05 ; 0.470285 1.886528e-01 5.434952e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 748 N_Lyso_92 CB_Lyso_96 1 5.806746e-03 4.153448e-05 ; 0.438948 2.029537e-01 7.156613e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 749 @@ -43970,21 +49122,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_92 NH1_Lyso_96 1 1.128848e-03 3.567183e-06 ; 0.383073 8.930705e-02 8.034632e-03 1.347325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 754 N_Lyso_92 NH2_Lyso_96 1 1.128848e-03 3.567183e-06 ; 0.383073 8.930705e-02 8.034632e-03 1.347325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 755 N_Lyso_92 NZ_Lyso_124 1 1.699157e-03 7.164138e-06 ; 0.401934 1.007496e-01 1.001361e-02 1.590000e-06 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 716 963 - N_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.948877e-06 ; 0.334309 -1.948877e-06 2.129575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 986 CA_Lyso_92 CB_Lyso_93 1 0.000000e+00 3.440637e-05 ; 0.424672 -3.440637e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 726 CA_Lyso_92 C_Lyso_93 1 0.000000e+00 1.318451e-05 ; 0.392047 -1.318451e-05 9.999914e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 727 CA_Lyso_92 O_Lyso_93 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.075977e-02 6.772941e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 717 728 CA_Lyso_92 N_Lyso_94 1 0.000000e+00 8.158528e-06 ; 0.376676 -8.158528e-06 9.997023e-01 4.270983e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 729 CA_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.567099e-05 ; 0.442048 -5.567099e-05 9.987429e-01 4.081494e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 730 CA_Lyso_92 CB_Lyso_94 1 0.000000e+00 1.318019e-04 ; 0.474963 -1.318019e-04 3.584397e-01 2.187435e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 731 - CA_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.798664e-05 ; 0.417426 -2.798664e-05 3.076225e-04 1.607043e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 732 - CA_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.798664e-05 ; 0.417426 -2.798664e-05 3.076225e-04 1.607043e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 733 + CA_Lyso_92 CG1_Lyso_94 1 0.000000e+00 1.858768e-05 ; 0.403431 -1.858768e-05 0.000000e+00 9.064545e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 732 + CA_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.858768e-05 ; 0.403431 -1.858768e-05 0.000000e+00 9.064545e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 733 CA_Lyso_92 C_Lyso_94 1 5.387359e-03 8.128599e-05 ; 0.497096 8.926396e-02 1.115403e-01 2.001960e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 734 + CA_Lyso_92 O_Lyso_94 1 0.000000e+00 2.417722e-06 ; 0.340369 -2.417722e-06 0.000000e+00 2.895424e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 717 735 CA_Lyso_92 N_Lyso_95 1 9.437983e-03 7.194320e-05 ; 0.443627 3.095342e-01 9.096137e-01 2.355530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 736 CA_Lyso_92 CA_Lyso_95 1 1.374951e-02 1.879474e-04 ; 0.488980 2.514655e-01 9.999925e-01 7.916017e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 737 CA_Lyso_92 CB_Lyso_95 1 8.305037e-03 6.522019e-05 ; 0.445834 2.643876e-01 9.997036e-01 6.171505e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 738 CA_Lyso_92 CG_Lyso_95 1 1.610832e-02 2.588196e-04 ; 0.502332 2.506359e-01 8.240497e-01 6.628203e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 739 CA_Lyso_92 CD_Lyso_95 1 1.870491e-02 3.350360e-04 ; 0.511512 2.610717e-01 7.010298e-01 4.612830e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 740 + CA_Lyso_92 CZ_Lyso_95 1 0.000000e+00 1.446329e-05 ; 0.395084 -1.446329e-05 0.000000e+00 2.923437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 742 CA_Lyso_92 NH1_Lyso_95 1 0.000000e+00 7.645853e-06 ; 0.374644 -7.645853e-06 2.300145e-03 2.445310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 743 CA_Lyso_92 NH2_Lyso_95 1 0.000000e+00 7.645853e-06 ; 0.374644 -7.645853e-06 2.300145e-03 2.445310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 744 CA_Lyso_92 C_Lyso_95 1 1.625264e-02 2.444633e-04 ; 0.496838 2.701309e-01 2.606787e-01 4.860100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 745 @@ -43997,45 +49150,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_92 CZ_Lyso_96 1 7.377605e-03 4.677602e-05 ; 0.430214 2.909026e-01 3.887713e-01 8.216825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 753 CA_Lyso_92 NH1_Lyso_96 1 1.919463e-03 4.662127e-06 ; 0.366635 1.975675e-01 9.074742e-02 2.026602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 754 CA_Lyso_92 NH2_Lyso_96 1 1.919463e-03 4.662127e-06 ; 0.366635 1.975675e-01 9.074742e-02 2.026602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 755 - CA_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.674255e-05 ; 0.399931 -1.674255e-05 2.265550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 986 - CA_Lyso_92 CH2_Lyso_126 1 0.000000e+00 1.480241e-05 ; 0.395847 -1.480241e-05 5.991550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 988 CB_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.275998e-05 ; 0.410296 -2.275998e-05 1.000000e+00 9.999985e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 725 CB_Lyso_92 CB_Lyso_93 1 0.000000e+00 9.436656e-06 ; 0.381272 -9.436656e-06 9.905622e-01 3.754064e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 726 CB_Lyso_92 C_Lyso_93 1 0.000000e+00 8.696745e-06 ; 0.378686 -8.696745e-06 7.013477e-01 5.798585e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 727 + CB_Lyso_92 O_Lyso_93 1 0.000000e+00 2.046478e-06 ; 0.335674 -2.046478e-06 0.000000e+00 2.643317e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 728 CB_Lyso_92 N_Lyso_94 1 1.358166e-03 6.027618e-06 ; 0.405383 7.650675e-02 5.487697e-01 1.258999e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 729 CB_Lyso_92 CA_Lyso_94 1 0.000000e+00 3.916335e-05 ; 0.429279 -3.916335e-05 4.755362e-01 1.444850e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 730 CB_Lyso_92 CB_Lyso_94 1 0.000000e+00 9.458589e-05 ; 0.462011 -9.458589e-05 3.709702e-01 1.213694e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 731 - CB_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 1.047346e-02 1.041469e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 732 - CB_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 1.047346e-02 1.041469e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 733 + CB_Lyso_92 CG1_Lyso_94 1 0.000000e+00 1.367613e-05 ; 0.393245 -1.367613e-05 0.000000e+00 6.080583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 732 + CB_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.367613e-05 ; 0.393245 -1.367613e-05 0.000000e+00 6.080583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 733 CB_Lyso_92 C_Lyso_94 1 0.000000e+00 2.680881e-06 ; 0.343313 -2.680881e-06 3.664802e-03 2.204127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 734 + CB_Lyso_92 O_Lyso_94 1 0.000000e+00 3.511972e-06 ; 0.351126 -3.511972e-06 0.000000e+00 3.372123e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 735 CB_Lyso_92 N_Lyso_95 1 6.369650e-03 3.982507e-05 ; 0.429214 2.546916e-01 3.719508e-01 2.767165e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 736 CB_Lyso_92 CA_Lyso_95 1 1.224206e-02 1.915523e-04 ; 0.500118 1.955969e-01 5.201260e-01 1.206454e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 737 CB_Lyso_92 CB_Lyso_95 1 8.474593e-03 7.819278e-05 ; 0.457975 2.296207e-01 7.171506e-01 8.643240e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 738 CB_Lyso_92 CG_Lyso_95 1 9.453160e-03 1.062085e-04 ; 0.473257 2.103463e-01 5.240523e-01 9.152012e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 739 CB_Lyso_92 CD_Lyso_95 1 1.112523e-02 1.415998e-04 ; 0.483199 2.185221e-01 5.515940e-01 8.230687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 740 - CB_Lyso_92 CZ_Lyso_95 1 0.000000e+00 9.516684e-06 ; 0.381540 -9.516684e-06 1.808100e-04 4.841385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 742 + CB_Lyso_92 NE_Lyso_95 1 0.000000e+00 4.010044e-06 ; 0.355028 -4.010044e-06 0.000000e+00 2.610720e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 741 + CB_Lyso_92 CZ_Lyso_95 1 0.000000e+00 7.507274e-06 ; 0.374073 -7.507274e-06 1.808100e-04 4.841385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 742 CB_Lyso_92 NH1_Lyso_95 1 6.493709e-03 4.196858e-05 ; 0.431591 2.511894e-01 4.997338e-01 3.977002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 743 CB_Lyso_92 NH2_Lyso_95 1 6.493709e-03 4.196858e-05 ; 0.431591 2.511894e-01 4.997338e-01 3.977002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 744 + CB_Lyso_92 O_Lyso_95 1 0.000000e+00 2.112870e-06 ; 0.336568 -2.112870e-06 0.000000e+00 1.975455e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 746 CB_Lyso_92 CG_Lyso_96 1 9.236747e-03 1.373646e-04 ; 0.495898 1.552757e-01 3.688305e-02 1.858627e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 750 CB_Lyso_92 CD_Lyso_96 1 8.772263e-03 1.119125e-04 ; 0.483386 1.719034e-01 6.533662e-02 2.390917e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 751 - CB_Lyso_92 NH1_Lyso_96 1 0.000000e+00 4.182098e-06 ; 0.356273 -4.182098e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 754 - CB_Lyso_92 NH2_Lyso_96 1 0.000000e+00 4.182098e-06 ; 0.356273 -4.182098e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 755 - CB_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.528111e-06 ; 0.374160 -7.528111e-06 4.181875e-04 2.500000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 718 963 - CB_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 7.961733e-06 ; 0.375910 -7.961733e-06 2.681775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 986 - CB_Lyso_92 CH2_Lyso_126 1 0.000000e+00 8.328454e-06 ; 0.377323 -8.328454e-06 1.836175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 988 + CB_Lyso_92 NH1_Lyso_96 1 0.000000e+00 3.833758e-06 ; 0.353700 -3.833758e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 754 + CB_Lyso_92 NH2_Lyso_96 1 0.000000e+00 3.833758e-06 ; 0.353700 -3.833758e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 755 CB_Lyso_92 CA_Lyso_156 1 5.836554e-03 9.346661e-05 ; 0.502054 9.111639e-02 8.319297e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 1226 - CB_Lyso_92 O_Lyso_156 1 0.000000e+00 2.756622e-06 ; 0.344111 -2.756622e-06 1.300550e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 1228 CG_Lyso_92 O_Lyso_92 1 0.000000e+00 1.083170e-06 ; 0.318340 -1.083170e-06 9.042562e-01 6.408162e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 723 CG_Lyso_92 N_Lyso_93 1 0.000000e+00 3.152572e-06 ; 0.347981 -3.152572e-06 9.952160e-01 7.605140e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 724 CG_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.930064e-05 ; 0.419025 -2.930064e-05 8.470319e-01 3.289101e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 725 CG_Lyso_92 CB_Lyso_93 1 0.000000e+00 6.413112e-06 ; 0.369195 -6.413112e-06 2.115489e-02 3.185128e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 726 CG_Lyso_92 C_Lyso_93 1 0.000000e+00 5.220420e-06 ; 0.362918 -5.220420e-06 1.786747e-01 9.350687e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 727 + CG_Lyso_92 O_Lyso_93 1 0.000000e+00 7.104816e-07 ; 0.307347 -7.104816e-07 0.000000e+00 7.383281e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 728 CG_Lyso_92 N_Lyso_94 1 1.718530e-03 4.612525e-06 ; 0.372789 1.600720e-01 3.946576e-01 1.813439e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 729 CG_Lyso_92 CA_Lyso_94 1 3.760736e-03 2.453547e-05 ; 0.432269 1.441090e-01 4.217790e-01 2.634934e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 730 CG_Lyso_92 CB_Lyso_94 1 3.617282e-03 2.485360e-05 ; 0.436015 1.316180e-01 4.091819e-01 3.250786e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 731 - CG_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.152050e-06 ; 0.356059 -4.152050e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 732 - CG_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.152050e-06 ; 0.356059 -4.152050e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 733 + CG_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.024436e-06 ; 0.355134 -4.024436e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 732 + CG_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.024436e-06 ; 0.355134 -4.024436e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 733 CG_Lyso_92 C_Lyso_94 1 5.555389e-03 3.203689e-05 ; 0.423470 2.408345e-01 2.802974e-01 2.722527e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 734 + CG_Lyso_92 O_Lyso_94 1 0.000000e+00 3.432482e-07 ; 0.289268 -3.432482e-07 0.000000e+00 7.428535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 735 CG_Lyso_92 N_Lyso_95 1 1.819819e-03 2.797806e-06 ; 0.339728 2.959229e-01 4.282023e-01 4.681175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 736 CG_Lyso_92 CA_Lyso_95 1 4.585460e-03 1.968961e-05 ; 0.403158 2.669738e-01 4.772259e-01 2.803052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 737 CG_Lyso_92 CB_Lyso_95 1 2.115216e-03 3.907447e-06 ; 0.350286 2.862572e-01 7.277784e-01 2.949552e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 738 @@ -44045,9 +49198,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_92 CZ_Lyso_95 1 5.154018e-03 2.357204e-05 ; 0.407420 2.817310e-01 6.787432e-01 3.001147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 742 CG_Lyso_92 NH1_Lyso_95 1 1.053942e-03 9.288764e-07 ; 0.309640 2.989616e-01 7.621067e-01 2.418810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 743 CG_Lyso_92 NH2_Lyso_95 1 1.053942e-03 9.288764e-07 ; 0.309640 2.989616e-01 7.621067e-01 2.418810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 744 - CG_Lyso_92 C_Lyso_95 1 0.000000e+00 3.429864e-06 ; 0.350434 -3.429864e-06 1.776900e-04 2.174325e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 745 - CG_Lyso_92 NZ_Lyso_124 1 0.000000e+00 3.164088e-06 ; 0.348087 -3.164088e-06 3.456700e-04 4.597000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 719 963 - CG_Lyso_92 CE2_Lyso_126 1 0.000000e+00 3.008504e-06 ; 0.346627 -3.008504e-06 5.133250e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 984 + CG_Lyso_92 CD_Lyso_96 1 0.000000e+00 6.583312e-06 ; 0.370002 -6.583312e-06 0.000000e+00 1.864175e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 751 + CG_Lyso_92 CZ_Lyso_96 1 0.000000e+00 2.654868e-06 ; 0.343034 -2.654868e-06 0.000000e+00 1.660305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 753 + CG_Lyso_92 NH1_Lyso_96 1 0.000000e+00 1.571023e-06 ; 0.328359 -1.571023e-06 0.000000e+00 1.892715e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 754 + CG_Lyso_92 NH2_Lyso_96 1 0.000000e+00 1.571023e-06 ; 0.328359 -1.571023e-06 0.000000e+00 1.892715e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 755 CG_Lyso_92 CZ2_Lyso_126 1 2.210333e-03 1.111311e-05 ; 0.413901 1.099056e-01 1.194284e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 986 CG_Lyso_92 CA_Lyso_156 1 7.309872e-03 4.587637e-05 ; 0.429484 2.911860e-01 3.908974e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 1226 CG_Lyso_92 C_Lyso_156 1 1.788840e-03 1.038734e-05 ; 0.423957 7.701561e-02 6.342300e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 1227 @@ -44077,9 +49231,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 CZ_Lyso_95 1 1.449203e-03 1.906567e-06 ; 0.331020 2.753890e-01 4.353252e-01 2.174680e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 742 OD1_Lyso_92 NH1_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 743 OD1_Lyso_92 NH2_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 744 - OD1_Lyso_92 C_Lyso_95 1 0.000000e+00 8.888517e-07 ; 0.313138 -8.888517e-07 1.687100e-04 1.854750e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 745 - OD1_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 746 - OD1_Lyso_92 N_Lyso_96 1 0.000000e+00 7.021222e-07 ; 0.307044 -7.021222e-07 7.327500e-06 7.547000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 747 + OD1_Lyso_92 O_Lyso_95 1 0.000000e+00 2.438481e-06 ; 0.340612 -2.438481e-06 0.000000e+00 1.480280e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 746 OD1_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 757 OD1_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 762 OD1_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 767 @@ -44115,14 +49267,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 947 OD1_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 953 OD1_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 956 - OD1_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.829963e-06 ; 0.344864 -2.829963e-06 1.180000e-05 2.496750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 720 962 - OD1_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.544937e-07 ; 0.308891 -7.544937e-07 6.251050e-04 2.499000e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 720 963 OD1_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 965 OD1_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 976 - OD1_Lyso_92 NE1_Lyso_126 1 0.000000e+00 8.182960e-07 ; 0.310987 -8.182960e-07 2.741500e-05 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 720 983 - OD1_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.856824e-07 ; 0.309935 -7.856824e-07 4.624425e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 984 OD1_Lyso_92 CZ2_Lyso_126 1 1.267004e-03 2.961562e-06 ; 0.364298 1.355112e-01 1.954759e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 986 - OD1_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 8.171231e-07 ; 0.310950 -8.171231e-07 3.400975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 987 OD1_Lyso_92 CH2_Lyso_126 1 1.209353e-03 2.614984e-06 ; 0.359600 1.398226e-01 2.123847e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 988 OD1_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 990 OD1_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 720 995 @@ -44161,7 +49308,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1201 OD1_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1206 OD1_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1217 - OD1_Lyso_92 O_Lyso_155 1 0.000000e+00 2.817280e-06 ; 0.344735 -2.817280e-06 5.054875e-04 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 1224 + OD1_Lyso_92 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1224 OD1_Lyso_92 CA_Lyso_156 1 2.371814e-03 5.075816e-06 ; 0.358981 2.770738e-01 2.979390e-01 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 720 1226 OD1_Lyso_92 C_Lyso_156 1 1.361652e-03 3.692614e-06 ; 0.373432 1.255274e-01 1.613090e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 1227 OD1_Lyso_92 O_Lyso_156 1 2.522931e-03 5.992706e-06 ; 0.365275 2.655386e-01 2.386318e-01 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 1228 @@ -44198,9 +49345,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 CZ_Lyso_95 1 1.449203e-03 1.906567e-06 ; 0.331020 2.753890e-01 4.353252e-01 2.174680e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 742 OD2_Lyso_92 NH1_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 743 OD2_Lyso_92 NH2_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 744 - OD2_Lyso_92 C_Lyso_95 1 0.000000e+00 8.888517e-07 ; 0.313138 -8.888517e-07 1.687100e-04 1.854750e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 745 - OD2_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 746 - OD2_Lyso_92 N_Lyso_96 1 0.000000e+00 7.021222e-07 ; 0.307044 -7.021222e-07 7.327500e-06 7.547000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 747 + OD2_Lyso_92 O_Lyso_95 1 0.000000e+00 2.438481e-06 ; 0.340612 -2.438481e-06 0.000000e+00 1.480280e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 746 OD2_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 757 OD2_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 762 OD2_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 767 @@ -44236,14 +49381,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 947 OD2_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 953 OD2_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 956 - OD2_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.829963e-06 ; 0.344864 -2.829963e-06 1.180000e-05 2.496750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 721 962 - OD2_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.544937e-07 ; 0.308891 -7.544937e-07 6.251050e-04 2.499000e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 721 963 OD2_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 965 OD2_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 976 - OD2_Lyso_92 NE1_Lyso_126 1 0.000000e+00 8.182960e-07 ; 0.310987 -8.182960e-07 2.741500e-05 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 721 983 - OD2_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.856824e-07 ; 0.309935 -7.856824e-07 4.624425e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 984 OD2_Lyso_92 CZ2_Lyso_126 1 1.267004e-03 2.961562e-06 ; 0.364298 1.355112e-01 1.954759e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 986 - OD2_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 8.171231e-07 ; 0.310950 -8.171231e-07 3.400975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 987 OD2_Lyso_92 CH2_Lyso_126 1 1.209353e-03 2.614984e-06 ; 0.359600 1.398226e-01 2.123847e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 988 OD2_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 990 OD2_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 721 995 @@ -44282,7 +49422,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1201 OD2_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1206 OD2_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1217 - OD2_Lyso_92 O_Lyso_155 1 0.000000e+00 2.817280e-06 ; 0.344735 -2.817280e-06 5.054875e-04 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 1224 + OD2_Lyso_92 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1224 OD2_Lyso_92 CA_Lyso_156 1 2.371814e-03 5.075816e-06 ; 0.358981 2.770738e-01 2.979390e-01 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 721 1226 OD2_Lyso_92 C_Lyso_156 1 1.361652e-03 3.692614e-06 ; 0.373432 1.255274e-01 1.613090e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 1227 OD2_Lyso_92 O_Lyso_156 1 2.522931e-03 5.992706e-06 ; 0.365275 2.655386e-01 2.386318e-01 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 1228 @@ -44299,9 +49439,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_92 N_Lyso_94 1 0.000000e+00 1.127528e-06 ; 0.319407 -1.127528e-06 1.000000e+00 9.175268e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 722 729 C_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.177322e-06 ; 0.362668 -5.177322e-06 9.999825e-01 7.281603e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 730 C_Lyso_92 CB_Lyso_94 1 0.000000e+00 2.559400e-05 ; 0.414329 -2.559400e-05 7.756319e-01 2.668553e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 731 - C_Lyso_92 CG1_Lyso_94 1 0.000000e+00 6.802142e-06 ; 0.371011 -6.802142e-06 5.798000e-05 1.651682e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 732 - C_Lyso_92 CG2_Lyso_94 1 0.000000e+00 6.802142e-06 ; 0.371011 -6.802142e-06 5.798000e-05 1.651682e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 733 + C_Lyso_92 CG1_Lyso_94 1 0.000000e+00 3.935225e-06 ; 0.354471 -3.935225e-06 0.000000e+00 1.007716e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 732 + C_Lyso_92 CG2_Lyso_94 1 0.000000e+00 3.935225e-06 ; 0.354471 -3.935225e-06 0.000000e+00 1.007716e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 733 C_Lyso_92 C_Lyso_94 1 3.598338e-03 1.862432e-05 ; 0.415907 1.738056e-01 9.566746e-01 3.375018e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 722 734 + C_Lyso_92 O_Lyso_94 1 0.000000e+00 4.942416e-07 ; 0.298191 -4.942416e-07 0.000000e+00 2.767978e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 722 735 C_Lyso_92 N_Lyso_95 1 2.398068e-03 4.943303e-06 ; 0.356746 2.908345e-01 9.996392e-01 3.709777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 722 736 C_Lyso_92 CA_Lyso_95 1 5.668551e-03 2.896801e-05 ; 0.415025 2.773100e-01 1.000000e+00 4.814247e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 737 C_Lyso_92 CB_Lyso_95 1 5.554292e-03 2.594031e-05 ; 0.408844 2.973187e-01 9.974907e-01 3.267570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 722 738 @@ -44324,6 +49465,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 N_Lyso_94 1 0.000000e+00 6.523242e-07 ; 0.305168 -6.523242e-07 9.999678e-01 5.746197e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 729 O_Lyso_92 CA_Lyso_94 1 0.000000e+00 1.918016e-06 ; 0.333865 -1.918016e-06 9.999865e-01 4.342539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 723 730 O_Lyso_92 CB_Lyso_94 1 0.000000e+00 2.269498e-05 ; 0.410199 -2.269498e-05 4.042240e-01 2.349388e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 723 731 + O_Lyso_92 CG1_Lyso_94 1 0.000000e+00 3.084518e-06 ; 0.347349 -3.084518e-06 0.000000e+00 1.203467e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 723 732 + O_Lyso_92 CG2_Lyso_94 1 0.000000e+00 3.084518e-06 ; 0.347349 -3.084518e-06 0.000000e+00 1.203467e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 723 733 O_Lyso_92 C_Lyso_94 1 1.208965e-03 1.840064e-06 ; 0.339159 1.985795e-01 9.988500e-01 2.187647e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 734 O_Lyso_92 O_Lyso_94 1 2.898037e-03 1.603049e-05 ; 0.420540 1.309788e-01 8.867949e-01 7.132418e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 723 735 O_Lyso_92 N_Lyso_95 1 4.211165e-04 1.559103e-07 ; 0.267965 2.843609e-01 1.000000e+00 4.203430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 736 @@ -44331,6 +49474,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 CB_Lyso_95 1 1.069474e-03 1.044863e-06 ; 0.315003 2.736665e-01 9.999936e-01 5.163855e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 738 O_Lyso_92 CG_Lyso_95 1 4.025567e-03 1.706322e-05 ; 0.402290 2.374287e-01 5.912045e-01 6.131307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 739 O_Lyso_92 CD_Lyso_95 1 1.702089e-03 9.345548e-06 ; 0.420020 7.749965e-02 1.687324e-02 3.797835e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 740 + O_Lyso_92 NE_Lyso_95 1 0.000000e+00 4.818901e-07 ; 0.297563 -4.818901e-07 0.000000e+00 1.479740e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 741 + O_Lyso_92 CZ_Lyso_95 1 0.000000e+00 8.320629e-07 ; 0.311420 -8.320629e-07 0.000000e+00 1.500452e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 742 O_Lyso_92 C_Lyso_95 1 1.355413e-03 1.350845e-06 ; 0.316050 3.399991e-01 9.999830e-01 7.003975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 745 O_Lyso_92 O_Lyso_95 1 6.117398e-03 3.473282e-05 ; 0.422372 2.693603e-01 9.535243e-01 5.349283e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 723 746 O_Lyso_92 N_Lyso_96 1 2.986598e-04 6.558653e-08 ; 0.245625 3.400000e-01 1.000000e+00 2.102575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 747 @@ -44342,9 +49487,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 CZ_Lyso_96 1 1.063558e-03 1.816653e-06 ; 0.345742 1.556646e-01 2.880810e-02 5.304375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 753 O_Lyso_92 NH1_Lyso_96 1 7.363263e-04 1.432531e-06 ; 0.353323 9.461863e-02 8.899277e-03 7.611300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 754 O_Lyso_92 NH2_Lyso_96 1 7.363263e-04 1.432531e-06 ; 0.353323 9.461863e-02 8.899277e-03 7.611300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 755 - O_Lyso_92 C_Lyso_96 1 0.000000e+00 9.025079e-07 ; 0.313536 -9.025079e-07 7.924800e-04 1.198250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 756 O_Lyso_92 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 757 - O_Lyso_92 N_Lyso_97 1 0.000000e+00 9.444370e-07 ; 0.314725 -9.444370e-07 2.562500e-06 2.405000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 758 O_Lyso_92 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 762 O_Lyso_92 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 767 O_Lyso_92 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 772 @@ -44434,9 +49577,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_93 CG1_Lyso_94 1 0.000000e+00 1.973358e-06 ; 0.334657 -1.973358e-06 4.137175e-03 1.716536e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 724 732 N_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.973358e-06 ; 0.334657 -1.973358e-06 4.137175e-03 1.716536e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 724 733 N_Lyso_93 C_Lyso_94 1 0.000000e+00 2.102583e-06 ; 0.336431 -2.102583e-06 7.344711e-02 3.822321e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 724 734 + N_Lyso_93 O_Lyso_94 1 0.000000e+00 2.040237e-07 ; 0.276996 -2.040237e-07 0.000000e+00 1.408736e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 724 735 N_Lyso_93 N_Lyso_95 1 3.122830e-03 1.149300e-05 ; 0.392929 2.121305e-01 2.410172e-01 4.067045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 724 736 N_Lyso_93 CA_Lyso_95 1 1.197309e-02 1.356472e-04 ; 0.473915 2.642054e-01 2.633067e-01 1.631192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 724 737 - N_Lyso_93 CB_Lyso_95 1 0.000000e+00 4.309308e-06 ; 0.357164 -4.309308e-06 4.668600e-04 5.375075e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 738 + N_Lyso_93 CG_Lyso_95 1 0.000000e+00 3.723004e-06 ; 0.352837 -3.723004e-06 0.000000e+00 1.566380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 739 N_Lyso_93 N_Lyso_96 1 3.487915e-03 1.335235e-05 ; 0.395517 2.277791e-01 1.153913e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 724 747 N_Lyso_93 CA_Lyso_96 1 1.282784e-02 1.273039e-04 ; 0.463569 3.231509e-01 7.230899e-01 9.349500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 724 748 N_Lyso_93 CB_Lyso_96 1 5.449939e-03 2.189892e-05 ; 0.398724 3.390788e-01 9.824300e-01 2.242825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 749 @@ -44454,8 +49598,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_93 N_Lyso_95 1 0.000000e+00 6.616923e-06 ; 0.370159 -6.616923e-06 9.999968e-01 5.284290e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 736 CA_Lyso_93 CA_Lyso_95 1 0.000000e+00 3.288225e-05 ; 0.423071 -3.288225e-05 9.999919e-01 5.155630e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 737 CA_Lyso_93 CB_Lyso_95 1 0.000000e+00 5.894848e-05 ; 0.444160 -5.894848e-05 3.304080e-01 1.512551e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 738 - CA_Lyso_93 CG_Lyso_95 1 0.000000e+00 4.887444e-05 ; 0.437277 -4.887444e-05 1.846000e-05 1.650757e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 739 + CA_Lyso_93 CG_Lyso_95 1 0.000000e+00 2.768604e-05 ; 0.417050 -2.768604e-05 1.846000e-05 1.650757e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 739 + CA_Lyso_93 CD_Lyso_95 1 0.000000e+00 2.100607e-05 ; 0.407564 -2.100607e-05 0.000000e+00 5.704453e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 740 + CA_Lyso_93 NE_Lyso_95 1 0.000000e+00 3.422483e-06 ; 0.350371 -3.422483e-06 0.000000e+00 1.364324e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 741 + CA_Lyso_93 CZ_Lyso_95 1 0.000000e+00 6.733636e-06 ; 0.370698 -6.733636e-06 0.000000e+00 1.665104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 742 + CA_Lyso_93 NH1_Lyso_95 1 0.000000e+00 4.639401e-06 ; 0.359367 -4.639401e-06 0.000000e+00 1.337379e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 743 + CA_Lyso_93 NH2_Lyso_95 1 0.000000e+00 4.639401e-06 ; 0.359367 -4.639401e-06 0.000000e+00 1.337379e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 744 CA_Lyso_93 C_Lyso_95 1 8.213195e-03 1.078077e-04 ; 0.485687 1.564279e-01 7.955652e-01 3.921135e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 745 + CA_Lyso_93 O_Lyso_95 1 0.000000e+00 2.804984e-06 ; 0.344610 -2.804984e-06 0.000000e+00 4.619689e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 725 746 CA_Lyso_93 N_Lyso_96 1 4.171278e-03 1.623612e-05 ; 0.396615 2.679143e-01 9.999891e-01 5.768230e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 747 CA_Lyso_93 CA_Lyso_96 1 5.449504e-03 3.602399e-05 ; 0.433217 2.060925e-01 9.999969e-01 1.895351e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 748 CA_Lyso_93 CB_Lyso_96 1 1.951435e-03 4.282826e-06 ; 0.360492 2.222888e-01 1.000000e+00 1.387838e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 749 @@ -44466,15 +49616,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_93 NH1_Lyso_96 1 4.149662e-04 3.764409e-07 ; 0.311134 1.143586e-01 4.238815e-02 4.694108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 754 CA_Lyso_93 NH2_Lyso_96 1 4.149662e-04 3.764409e-07 ; 0.311134 1.143586e-01 4.238815e-02 4.694108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 755 CA_Lyso_93 C_Lyso_96 1 1.588936e-02 2.072727e-04 ; 0.485183 3.045163e-01 6.965205e-01 1.986552e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 756 + CA_Lyso_93 O_Lyso_96 1 0.000000e+00 4.676034e-06 ; 0.359603 -4.676034e-06 0.000000e+00 3.281667e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 725 757 CA_Lyso_93 N_Lyso_97 1 1.162968e-02 1.015528e-04 ; 0.453789 3.329536e-01 8.731999e-01 4.195675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 758 CA_Lyso_93 CA_Lyso_97 1 3.353514e-02 9.527984e-04 ; 0.552396 2.950797e-01 8.356850e-01 2.858050e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 759 CA_Lyso_93 CB_Lyso_97 1 1.955372e-02 3.768676e-04 ; 0.517797 2.536354e-01 3.491399e-01 2.650792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 725 760 - CA_Lyso_93 CH2_Lyso_158 1 0.000000e+00 1.449106e-05 ; 0.395147 -1.449106e-05 7.003550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 1247 CB_Lyso_93 CA_Lyso_94 1 0.000000e+00 2.163657e-05 ; 0.408569 -2.163657e-05 9.999756e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 730 CB_Lyso_93 CB_Lyso_94 1 0.000000e+00 1.668390e-05 ; 0.399814 -1.668390e-05 9.971683e-01 7.904409e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 731 CB_Lyso_93 CG1_Lyso_94 1 2.091242e-03 1.323254e-05 ; 0.430071 8.262384e-02 9.040841e-01 1.843842e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 732 CB_Lyso_93 CG2_Lyso_94 1 2.091242e-03 1.323254e-05 ; 0.430071 8.262384e-02 9.040841e-01 1.843842e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 733 CB_Lyso_93 C_Lyso_94 1 0.000000e+00 4.399560e-06 ; 0.357781 -4.399560e-06 2.558500e-03 5.920499e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 734 + CB_Lyso_93 O_Lyso_94 1 0.000000e+00 1.488030e-06 ; 0.326877 -1.488030e-06 0.000000e+00 2.537005e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 735 + CB_Lyso_93 N_Lyso_95 1 0.000000e+00 2.556738e-06 ; 0.341959 -2.556738e-06 0.000000e+00 1.263387e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 736 + CB_Lyso_93 CA_Lyso_95 1 0.000000e+00 2.075243e-05 ; 0.407151 -2.075243e-05 0.000000e+00 1.532724e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 737 + CB_Lyso_93 CB_Lyso_95 1 0.000000e+00 9.444259e-06 ; 0.381298 -9.444259e-06 0.000000e+00 8.359036e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 738 + CB_Lyso_93 CG_Lyso_95 1 0.000000e+00 1.733903e-05 ; 0.401099 -1.733903e-05 0.000000e+00 9.540687e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 739 + CB_Lyso_93 CD_Lyso_95 1 0.000000e+00 1.082030e-05 ; 0.385644 -1.082030e-05 0.000000e+00 5.423297e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 740 + CB_Lyso_93 NE_Lyso_95 1 0.000000e+00 2.926112e-06 ; 0.345826 -2.926112e-06 0.000000e+00 2.401271e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 741 + CB_Lyso_93 CZ_Lyso_95 1 0.000000e+00 4.359130e-06 ; 0.357506 -4.359130e-06 0.000000e+00 2.730428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 742 + CB_Lyso_93 NH1_Lyso_95 1 0.000000e+00 6.056013e-06 ; 0.367436 -6.056013e-06 0.000000e+00 1.756368e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 743 + CB_Lyso_93 NH2_Lyso_95 1 0.000000e+00 6.056013e-06 ; 0.367436 -6.056013e-06 0.000000e+00 1.756368e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 744 + CB_Lyso_93 C_Lyso_95 1 0.000000e+00 3.008387e-06 ; 0.346626 -3.008387e-06 0.000000e+00 3.538622e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 745 + CB_Lyso_93 O_Lyso_95 1 0.000000e+00 2.741457e-06 ; 0.343952 -2.741457e-06 0.000000e+00 4.788487e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 746 + CB_Lyso_93 N_Lyso_96 1 0.000000e+00 1.113274e-06 ; 0.319068 -1.113274e-06 0.000000e+00 7.124170e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 747 CB_Lyso_93 CA_Lyso_96 1 0.000000e+00 1.604917e-04 ; 0.482823 -1.604917e-04 6.914160e-02 2.290445e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 748 CB_Lyso_93 CB_Lyso_96 1 7.924377e-03 8.190513e-05 ; 0.466721 1.916722e-01 6.803094e-01 1.701795e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 749 CB_Lyso_93 CG_Lyso_96 1 5.904017e-03 7.104207e-05 ; 0.478698 1.226647e-01 1.752238e-01 1.653818e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 750 @@ -44483,14 +49646,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_93 CZ_Lyso_96 1 7.993279e-04 1.647636e-06 ; 0.356743 9.694577e-02 4.349967e-02 6.734617e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 753 CB_Lyso_93 NH1_Lyso_96 1 3.727132e-04 4.026651e-07 ; 0.320328 8.624731e-02 3.743679e-02 7.120857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 754 CB_Lyso_93 NH2_Lyso_96 1 3.727132e-04 4.026651e-07 ; 0.320328 8.624731e-02 3.743679e-02 7.120857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 755 - CB_Lyso_93 CH2_Lyso_158 1 0.000000e+00 8.197050e-06 ; 0.376824 -8.197050e-06 1.180000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 1247 + CB_Lyso_93 C_Lyso_96 1 0.000000e+00 5.286834e-06 ; 0.363301 -5.286834e-06 0.000000e+00 3.131387e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 756 + CB_Lyso_93 O_Lyso_96 1 0.000000e+00 1.735723e-06 ; 0.331098 -1.735723e-06 0.000000e+00 3.948397e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 757 + CB_Lyso_93 CA_Lyso_97 1 0.000000e+00 2.742423e-05 ; 0.416720 -2.742423e-05 0.000000e+00 3.979908e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 759 + CB_Lyso_93 CB_Lyso_97 1 0.000000e+00 9.860367e-06 ; 0.382670 -9.860367e-06 0.000000e+00 3.773347e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 760 C_Lyso_93 CG1_Lyso_94 1 0.000000e+00 1.087098e-05 ; 0.385794 -1.087098e-05 1.000000e+00 9.962428e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 732 C_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.087098e-05 ; 0.385794 -1.087098e-05 1.000000e+00 9.962428e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 733 C_Lyso_93 O_Lyso_94 1 0.000000e+00 4.686425e-06 ; 0.359669 -4.686425e-06 9.999888e-01 9.361076e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 735 C_Lyso_93 N_Lyso_95 1 0.000000e+00 1.736929e-06 ; 0.331117 -1.736929e-06 1.000000e+00 9.827684e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 736 C_Lyso_93 CA_Lyso_95 1 0.000000e+00 6.031978e-06 ; 0.367315 -6.031978e-06 1.000000e+00 8.852990e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 737 C_Lyso_93 CB_Lyso_95 1 0.000000e+00 3.001144e-05 ; 0.419863 -3.001144e-05 1.354331e-01 2.561392e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 738 + C_Lyso_93 CG_Lyso_95 1 0.000000e+00 6.104691e-06 ; 0.367682 -6.104691e-06 0.000000e+00 2.236260e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 739 + C_Lyso_93 CD_Lyso_95 1 0.000000e+00 3.976011e-06 ; 0.354776 -3.976011e-06 0.000000e+00 4.319859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 740 + C_Lyso_93 NE_Lyso_95 1 0.000000e+00 4.633074e-07 ; 0.296589 -4.633074e-07 0.000000e+00 5.834457e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 741 + C_Lyso_93 CZ_Lyso_95 1 0.000000e+00 3.086730e-06 ; 0.347369 -3.086730e-06 0.000000e+00 4.924947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 742 + C_Lyso_93 NH1_Lyso_95 1 0.000000e+00 8.245899e-07 ; 0.311186 -8.245899e-07 0.000000e+00 7.259590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 743 + C_Lyso_93 NH2_Lyso_95 1 0.000000e+00 8.245899e-07 ; 0.311186 -8.245899e-07 0.000000e+00 7.259590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 744 C_Lyso_93 C_Lyso_95 1 2.989799e-03 1.426800e-05 ; 0.410318 1.566249e-01 9.740030e-01 4.782451e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 745 + C_Lyso_93 O_Lyso_95 1 0.000000e+00 5.404321e-07 ; 0.300420 -5.404321e-07 0.000000e+00 3.927968e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 746 C_Lyso_93 N_Lyso_96 1 1.459363e-03 2.056903e-06 ; 0.334843 2.588529e-01 1.000000e+00 6.867102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 747 C_Lyso_93 CA_Lyso_96 1 3.274970e-03 1.112972e-05 ; 0.387745 2.409186e-01 9.999818e-01 9.697100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 748 C_Lyso_93 CB_Lyso_96 1 2.206724e-03 4.676989e-06 ; 0.358401 2.602973e-01 9.999880e-01 6.678790e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 749 @@ -44500,6 +49673,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_93 NH1_Lyso_96 1 1.816184e-03 7.339659e-06 ; 0.399104 1.123528e-01 1.251869e-02 8.644450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 754 C_Lyso_93 NH2_Lyso_96 1 1.816184e-03 7.339659e-06 ; 0.399104 1.123528e-01 1.251869e-02 8.644450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 755 C_Lyso_93 C_Lyso_96 1 7.134828e-03 3.817984e-05 ; 0.418223 3.333289e-01 8.795283e-01 6.202725e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 756 + C_Lyso_93 O_Lyso_96 1 0.000000e+00 8.460917e-07 ; 0.311854 -8.460917e-07 0.000000e+00 1.676582e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 757 C_Lyso_93 N_Lyso_97 1 3.010022e-03 6.665008e-06 ; 0.361026 3.398433e-01 9.969888e-01 7.259750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 758 C_Lyso_93 CA_Lyso_97 1 1.135550e-02 9.491014e-05 ; 0.450489 3.396568e-01 9.934176e-01 7.266025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 759 C_Lyso_93 CB_Lyso_97 1 6.969933e-03 3.590292e-05 ; 0.415576 3.382731e-01 9.673160e-01 1.211582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 760 @@ -44513,7 +49687,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 O_Lyso_94 1 0.000000e+00 2.463056e-06 ; 0.340897 -2.463056e-06 1.000000e+00 9.466794e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 735 O_Lyso_93 N_Lyso_95 1 0.000000e+00 3.656009e-06 ; 0.352304 -3.656009e-06 9.931615e-01 7.958179e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 736 O_Lyso_93 CA_Lyso_95 1 0.000000e+00 7.966297e-06 ; 0.375928 -7.966297e-06 9.786059e-01 6.176708e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 728 737 - O_Lyso_93 CB_Lyso_95 1 0.000000e+00 3.930012e-06 ; 0.354432 -3.930012e-06 1.421000e-05 2.558103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 738 + O_Lyso_93 CB_Lyso_95 1 0.000000e+00 2.506939e-06 ; 0.341399 -2.506939e-06 1.421000e-05 2.558103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 738 + O_Lyso_93 CG_Lyso_95 1 0.000000e+00 4.125966e-06 ; 0.355872 -4.125966e-06 0.000000e+00 2.520776e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 739 + O_Lyso_93 CD_Lyso_95 1 0.000000e+00 2.190113e-06 ; 0.337577 -2.190113e-06 0.000000e+00 8.586322e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 740 + O_Lyso_93 NE_Lyso_95 1 0.000000e+00 3.853436e-07 ; 0.292070 -3.853436e-07 0.000000e+00 2.099942e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 741 + O_Lyso_93 CZ_Lyso_95 1 0.000000e+00 7.234368e-07 ; 0.307810 -7.234368e-07 0.000000e+00 1.384428e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 742 + O_Lyso_93 NH1_Lyso_95 1 0.000000e+00 1.049677e-06 ; 0.317508 -1.049677e-06 0.000000e+00 6.199247e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 743 + O_Lyso_93 NH2_Lyso_95 1 0.000000e+00 1.049677e-06 ; 0.317508 -1.049677e-06 0.000000e+00 6.199247e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 744 O_Lyso_93 C_Lyso_95 1 1.823315e-03 4.936445e-06 ; 0.373329 1.683639e-01 7.059158e-01 2.765287e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 745 O_Lyso_93 O_Lyso_95 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.140165e-01 1.092583e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 746 O_Lyso_93 N_Lyso_96 1 6.167838e-04 3.853779e-07 ; 0.292388 2.467852e-01 9.977123e-01 8.642277e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 747 @@ -44521,7 +49701,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 CB_Lyso_96 1 8.253647e-04 7.000351e-07 ; 0.307666 2.432831e-01 1.000000e+00 9.265950e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 749 O_Lyso_93 CG_Lyso_96 1 3.989445e-03 1.733305e-05 ; 0.403950 2.295567e-01 7.813768e-01 9.428915e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 750 O_Lyso_93 CD_Lyso_96 1 2.989978e-03 1.554131e-05 ; 0.416201 1.438097e-01 8.917342e-02 5.603012e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 751 - O_Lyso_93 CZ_Lyso_96 1 0.000000e+00 1.028852e-06 ; 0.316978 -1.028852e-06 4.996900e-04 2.468655e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 753 + O_Lyso_93 NE_Lyso_96 1 0.000000e+00 5.058733e-07 ; 0.298770 -5.058733e-07 0.000000e+00 2.051980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 752 + O_Lyso_93 CZ_Lyso_96 1 0.000000e+00 8.949962e-07 ; 0.313318 -8.949962e-07 4.996900e-04 2.468655e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 753 O_Lyso_93 C_Lyso_96 1 1.753248e-03 2.303067e-06 ; 0.330936 3.336721e-01 9.948433e-01 1.619072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 756 O_Lyso_93 O_Lyso_96 1 5.423484e-03 3.501748e-05 ; 0.431520 2.099964e-01 5.624957e-01 9.889750e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 757 O_Lyso_93 N_Lyso_97 1 4.078870e-04 1.223329e-07 ; 0.258722 3.399980e-01 9.999607e-01 4.849600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 758 @@ -44603,7 +49784,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1224 O_Lyso_93 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1228 O_Lyso_93 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1235 - O_Lyso_93 CZ3_Lyso_158 1 0.000000e+00 1.104523e-06 ; 0.318858 -1.104523e-06 1.602750e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 1246 O_Lyso_93 CH2_Lyso_158 1 6.912121e-04 1.479696e-06 ; 0.358999 8.072171e-02 6.811120e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 1247 O_Lyso_93 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1249 O_Lyso_93 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 728 1254 @@ -44616,53 +49796,53 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_94 CA_Lyso_95 1 0.000000e+00 3.572043e-06 ; 0.351622 -3.572043e-06 9.999836e-01 9.999628e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 737 N_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.350457e-06 ; 0.363663 -5.350457e-06 5.061541e-01 2.154360e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 738 N_Lyso_94 CG_Lyso_95 1 0.000000e+00 2.742379e-06 ; 0.343962 -2.742379e-06 1.755792e-03 1.230759e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 739 - N_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.854620e-06 ; 0.360728 -4.854620e-06 6.350300e-04 5.172820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 740 + N_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.394251e-06 ; 0.357745 -4.394251e-06 6.350300e-04 5.172820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 740 N_Lyso_94 C_Lyso_95 1 2.622882e-03 1.225754e-05 ; 0.408888 1.403118e-01 6.116432e-01 4.110708e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 745 + N_Lyso_94 O_Lyso_95 1 0.000000e+00 2.220903e-07 ; 0.278961 -2.220903e-07 0.000000e+00 1.734288e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 729 746 N_Lyso_94 N_Lyso_96 1 2.905356e-03 7.248695e-06 ; 0.368279 2.911246e-01 9.567005e-01 3.530660e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 729 747 N_Lyso_94 CA_Lyso_96 1 1.072772e-02 8.967687e-05 ; 0.450501 3.208294e-01 9.641004e-01 2.008907e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 748 N_Lyso_94 CB_Lyso_96 1 8.454688e-03 5.960358e-05 ; 0.437887 2.998215e-01 4.615617e-01 8.222025e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 749 - N_Lyso_94 CG_Lyso_96 1 0.000000e+00 4.335931e-06 ; 0.357347 -4.335931e-06 4.452550e-04 9.530350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 750 - N_Lyso_94 C_Lyso_96 1 0.000000e+00 1.982058e-06 ; 0.334780 -1.982058e-06 1.844075e-04 2.744500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 756 N_Lyso_94 N_Lyso_97 1 3.370387e-03 1.254515e-05 ; 0.393670 2.263725e-01 1.123099e-01 1.546750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 729 758 N_Lyso_94 CA_Lyso_97 1 1.149568e-02 1.297091e-04 ; 0.473594 2.547058e-01 1.937309e-01 8.997500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 759 N_Lyso_94 CB_Lyso_97 1 7.235905e-03 4.574779e-05 ; 0.430011 2.861249e-01 3.546233e-01 4.790775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 729 760 - N_Lyso_94 CA_Lyso_156 1 0.000000e+00 3.911647e-06 ; 0.354294 -3.911647e-06 9.474425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 1226 - N_Lyso_94 C_Lyso_156 1 0.000000e+00 2.684824e-06 ; 0.343355 -2.684824e-06 8.745000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1227 - N_Lyso_94 O_Lyso_156 1 0.000000e+00 5.184830e-07 ; 0.299384 -5.184830e-07 8.519875e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 729 1228 - N_Lyso_94 NE1_Lyso_158 1 0.000000e+00 1.713478e-06 ; 0.330742 -1.713478e-06 5.754250e-05 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 729 1242 - N_Lyso_94 CE2_Lyso_158 1 0.000000e+00 1.716103e-06 ; 0.330785 -1.716103e-06 5.845775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1243 N_Lyso_94 CZ2_Lyso_158 1 1.267615e-03 3.885971e-06 ; 0.381141 1.033749e-01 1.053249e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1245 - N_Lyso_94 CZ3_Lyso_158 1 0.000000e+00 1.848775e-06 ; 0.332844 -1.848775e-06 3.287650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1246 N_Lyso_94 CH2_Lyso_158 1 8.398750e-04 2.469963e-06 ; 0.378512 7.139683e-02 5.692340e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1247 CA_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.387450e-05 ; 0.440841 -5.387450e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 738 CA_Lyso_94 CG_Lyso_95 1 0.000000e+00 6.240965e-05 ; 0.446277 -6.240965e-05 9.994907e-01 8.480369e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 739 CA_Lyso_94 CD_Lyso_95 1 0.000000e+00 9.278610e-05 ; 0.461272 -9.278610e-05 1.919992e-02 2.873725e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 740 + CA_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.747785e-06 ; 0.344019 -2.747785e-06 0.000000e+00 9.302250e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 741 + CA_Lyso_94 CZ_Lyso_95 1 0.000000e+00 1.541860e-05 ; 0.397195 -1.541860e-05 0.000000e+00 4.719147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 742 + CA_Lyso_94 NH1_Lyso_95 1 0.000000e+00 3.201716e-06 ; 0.348430 -3.201716e-06 0.000000e+00 8.028550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 743 + CA_Lyso_94 NH2_Lyso_95 1 0.000000e+00 3.201716e-06 ; 0.348430 -3.201716e-06 0.000000e+00 8.028550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 744 CA_Lyso_94 C_Lyso_95 1 0.000000e+00 8.095538e-06 ; 0.376433 -8.095538e-06 1.000000e+00 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 745 CA_Lyso_94 O_Lyso_95 1 0.000000e+00 6.144669e-05 ; 0.445699 -6.144669e-05 4.626131e-02 6.918931e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 746 CA_Lyso_94 N_Lyso_96 1 0.000000e+00 2.238052e-06 ; 0.338186 -2.238052e-06 1.000000e+00 4.232741e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 747 CA_Lyso_94 CA_Lyso_96 1 0.000000e+00 1.361287e-05 ; 0.393093 -1.361287e-05 9.999855e-01 3.984756e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 748 CA_Lyso_94 CB_Lyso_96 1 8.027096e-03 1.298958e-04 ; 0.502928 1.240114e-01 9.939226e-01 9.140976e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 749 CA_Lyso_94 CG_Lyso_96 1 0.000000e+00 2.003009e-05 ; 0.405951 -2.003009e-05 3.339057e-03 1.029331e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 750 + CA_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.687714e-05 ; 0.400198 -1.687714e-05 0.000000e+00 2.688659e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 751 + CA_Lyso_94 NE_Lyso_96 1 0.000000e+00 8.970354e-06 ; 0.379665 -8.970354e-06 0.000000e+00 4.808690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 752 + CA_Lyso_94 CZ_Lyso_96 1 0.000000e+00 1.572807e-05 ; 0.397853 -1.572807e-05 0.000000e+00 5.511052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 753 + CA_Lyso_94 NH1_Lyso_96 1 0.000000e+00 3.694354e-06 ; 0.352610 -3.694354e-06 0.000000e+00 6.223827e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 754 + CA_Lyso_94 NH2_Lyso_96 1 0.000000e+00 3.694354e-06 ; 0.352610 -3.694354e-06 0.000000e+00 6.223827e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 755 CA_Lyso_94 C_Lyso_96 1 9.283170e-03 1.032031e-04 ; 0.472425 2.087564e-01 9.661517e-01 1.739699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 756 + CA_Lyso_94 O_Lyso_96 1 0.000000e+00 2.223241e-06 ; 0.337999 -2.223241e-06 0.000000e+00 2.365872e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 757 CA_Lyso_94 N_Lyso_97 1 4.087400e-03 1.435332e-05 ; 0.389868 2.909925e-01 1.000000e+00 3.699847e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 758 CA_Lyso_94 CA_Lyso_97 1 6.379938e-03 4.843307e-05 ; 0.443324 2.101024e-01 1.000000e+00 1.754609e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 759 CA_Lyso_94 CB_Lyso_97 1 2.668467e-03 8.197958e-06 ; 0.381277 2.171491e-01 9.999946e-01 1.532107e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 760 CA_Lyso_94 C_Lyso_97 1 1.628088e-02 2.314226e-04 ; 0.492177 2.863453e-01 3.561302e-01 9.037900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 761 + CA_Lyso_94 O_Lyso_97 1 0.000000e+00 4.354619e-06 ; 0.357475 -4.354619e-06 0.000000e+00 1.977957e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 762 CA_Lyso_94 N_Lyso_98 1 1.256415e-02 1.242692e-04 ; 0.463310 3.175722e-01 6.494880e-01 1.580850e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 763 CA_Lyso_94 CA_Lyso_98 1 3.813291e-02 1.186312e-03 ; 0.560811 3.064369e-01 5.819363e-01 1.599525e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 764 CA_Lyso_94 CB_Lyso_98 1 1.947824e-02 3.820142e-04 ; 0.519304 2.482903e-01 1.843449e-01 1.551228e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 765 CA_Lyso_94 CA_Lyso_152 1 1.850452e-02 5.942401e-04 ; 0.563786 1.440568e-01 2.304136e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1196 CA_Lyso_94 CB_Lyso_152 1 3.093187e-02 8.815848e-04 ; 0.552683 2.713240e-01 2.667330e-01 7.292500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1197 CA_Lyso_94 CG2_Lyso_152 1 1.220562e-02 1.101138e-04 ; 0.456261 3.382346e-01 9.666005e-01 2.498750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 1199 - CA_Lyso_94 C_Lyso_152 1 0.000000e+00 1.736993e-05 ; 0.401159 -1.736993e-05 1.654225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1200 - CA_Lyso_94 CA_Lyso_153 1 0.000000e+00 7.491976e-05 ; 0.453123 -7.491976e-05 5.659350e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1203 - CA_Lyso_94 N_Lyso_156 1 0.000000e+00 1.911683e-05 ; 0.404375 -1.911683e-05 6.750000e-08 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 1225 CA_Lyso_94 CA_Lyso_156 1 1.626085e-02 1.959484e-04 ; 0.478814 3.373532e-01 9.503440e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 1226 CA_Lyso_94 C_Lyso_156 1 1.297006e-02 1.254074e-04 ; 0.461562 3.353519e-01 9.144410e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1227 CA_Lyso_94 O_Lyso_156 1 7.767858e-03 4.632864e-05 ; 0.425851 3.256064e-01 7.580771e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 1228 CA_Lyso_94 N_Lyso_157 1 8.118167e-03 8.880508e-05 ; 0.471154 1.855317e-01 5.118147e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 1229 CA_Lyso_94 CA_Lyso_157 1 3.300142e-02 8.468751e-04 ; 0.543102 3.215036e-01 7.005288e-01 2.229250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1230 - CA_Lyso_94 CB_Lyso_157 1 0.000000e+00 7.604642e-05 ; 0.453687 -7.604642e-05 5.057475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1231 CA_Lyso_94 C_Lyso_157 1 7.833781e-03 1.116720e-04 ; 0.492412 1.373848e-01 2.026517e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1234 CA_Lyso_94 CA_Lyso_158 1 1.316907e-02 4.342536e-04 ; 0.566280 9.984059e-02 9.839987e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1237 CA_Lyso_94 CG_Lyso_158 1 4.485550e-03 6.473142e-05 ; 0.493420 7.770630e-02 6.427157e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1239 @@ -44678,22 +49858,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_94 CB_Lyso_95 1 0.000000e+00 2.856055e-05 ; 0.418132 -2.856055e-05 9.997696e-01 9.121744e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 738 CB_Lyso_94 CG_Lyso_95 1 0.000000e+00 3.992110e-05 ; 0.429965 -3.992110e-05 9.949407e-01 2.983808e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 739 CB_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.809536e-05 ; 0.428291 -3.809536e-05 2.358203e-02 4.590922e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 740 - CB_Lyso_94 NE_Lyso_95 1 0.000000e+00 3.473789e-06 ; 0.350806 -3.473789e-06 6.537275e-04 5.646717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 741 - CB_Lyso_94 CZ_Lyso_95 1 0.000000e+00 3.290608e-05 ; 0.423097 -3.290608e-05 1.950000e-07 4.095110e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 742 - CB_Lyso_94 NH1_Lyso_95 1 0.000000e+00 9.971378e-06 ; 0.383027 -9.971378e-06 5.061400e-04 4.010060e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 743 - CB_Lyso_94 NH2_Lyso_95 1 0.000000e+00 9.971378e-06 ; 0.383027 -9.971378e-06 5.061400e-04 4.010060e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 744 + CB_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.558742e-06 ; 0.341981 -2.558742e-06 6.537275e-04 5.646717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 741 + CB_Lyso_94 CZ_Lyso_95 1 0.000000e+00 1.513565e-05 ; 0.396582 -1.513565e-05 1.950000e-07 4.095110e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 742 + CB_Lyso_94 NH1_Lyso_95 1 0.000000e+00 7.769094e-06 ; 0.375144 -7.769094e-06 0.000000e+00 1.703867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 743 + CB_Lyso_94 NH2_Lyso_95 1 0.000000e+00 7.769094e-06 ; 0.375144 -7.769094e-06 0.000000e+00 1.703867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 744 CB_Lyso_94 C_Lyso_95 1 0.000000e+00 4.729384e-05 ; 0.436081 -4.729384e-05 6.303246e-01 7.595215e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 745 + CB_Lyso_94 O_Lyso_95 1 0.000000e+00 4.239827e-06 ; 0.356680 -4.239827e-06 0.000000e+00 3.375905e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 746 CB_Lyso_94 N_Lyso_96 1 0.000000e+00 9.987522e-05 ; 0.464111 -9.987522e-05 1.647509e-02 1.455556e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 747 CB_Lyso_94 CA_Lyso_96 1 0.000000e+00 7.542960e-04 ; 0.549282 -7.542960e-04 2.828627e-02 2.263011e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 748 + CB_Lyso_94 CB_Lyso_96 1 0.000000e+00 2.494683e-05 ; 0.413445 -2.494683e-05 0.000000e+00 9.812818e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 749 + CB_Lyso_94 CG_Lyso_96 1 0.000000e+00 2.927801e-05 ; 0.418998 -2.927801e-05 0.000000e+00 1.056715e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 750 + CB_Lyso_94 CD_Lyso_96 1 0.000000e+00 2.333417e-05 ; 0.411149 -2.333417e-05 0.000000e+00 5.676465e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 751 + CB_Lyso_94 NE_Lyso_96 1 0.000000e+00 4.612453e-06 ; 0.359193 -4.612453e-06 0.000000e+00 1.890644e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 752 + CB_Lyso_94 CZ_Lyso_96 1 0.000000e+00 7.784483e-06 ; 0.375205 -7.784483e-06 0.000000e+00 2.113414e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 753 + CB_Lyso_94 NH1_Lyso_96 1 0.000000e+00 5.807758e-06 ; 0.366157 -5.807758e-06 0.000000e+00 1.385011e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 754 + CB_Lyso_94 NH2_Lyso_96 1 0.000000e+00 5.807758e-06 ; 0.366157 -5.807758e-06 0.000000e+00 1.385011e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 755 + CB_Lyso_94 C_Lyso_96 1 0.000000e+00 7.830836e-06 ; 0.375391 -7.830836e-06 0.000000e+00 3.251203e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 756 + CB_Lyso_94 O_Lyso_96 1 0.000000e+00 4.324595e-06 ; 0.357269 -4.324595e-06 0.000000e+00 4.033436e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 757 CB_Lyso_94 N_Lyso_97 1 0.000000e+00 1.897530e-05 ; 0.404125 -1.897530e-05 1.320795e-02 7.579757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 758 CB_Lyso_94 CA_Lyso_97 1 1.816111e-02 5.069368e-04 ; 0.550768 1.626563e-01 7.704665e-01 3.368522e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 759 CB_Lyso_94 CB_Lyso_97 1 8.713840e-03 1.015353e-04 ; 0.476140 1.869571e-01 9.375112e-01 2.567918e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 760 - CB_Lyso_94 N_Lyso_98 1 0.000000e+00 9.705108e-06 ; 0.382164 -9.705108e-06 2.288900e-04 6.340675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 763 - CB_Lyso_94 CA_Lyso_98 1 0.000000e+00 8.536138e-05 ; 0.458077 -8.536138e-05 5.299525e-04 3.825332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 764 + CB_Lyso_94 C_Lyso_97 1 0.000000e+00 1.395412e-05 ; 0.393905 -1.395412e-05 0.000000e+00 2.264897e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 761 + CB_Lyso_94 O_Lyso_97 1 0.000000e+00 4.579842e-06 ; 0.358981 -4.579842e-06 0.000000e+00 2.820265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 762 + CB_Lyso_94 CA_Lyso_98 1 0.000000e+00 7.533913e-05 ; 0.453334 -7.533913e-05 5.299525e-04 3.825332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 764 CB_Lyso_94 CB_Lyso_98 1 0.000000e+00 2.703162e-05 ; 0.416220 -2.703162e-05 1.519900e-03 3.767595e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 765 CB_Lyso_94 CA_Lyso_152 1 3.169431e-02 8.956019e-04 ; 0.551894 2.804062e-01 3.176698e-01 1.341000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 1196 CB_Lyso_94 CB_Lyso_152 1 3.153716e-02 7.580929e-04 ; 0.537217 3.279917e-01 7.936824e-01 2.497500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 1197 - CB_Lyso_94 OG1_Lyso_152 1 0.000000e+00 6.986236e-06 ; 0.371838 -6.986236e-06 3.460650e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 731 1198 CB_Lyso_94 CG2_Lyso_152 1 7.316251e-03 3.938644e-05 ; 0.418642 3.397586e-01 9.953656e-01 5.000250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 1199 CB_Lyso_94 C_Lyso_152 1 8.642737e-03 1.141558e-04 ; 0.486192 1.635855e-01 3.355126e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 1200 CB_Lyso_94 O_Lyso_152 1 6.289243e-03 4.235522e-05 ; 0.434562 2.334693e-01 1.287437e-01 4.025000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 1201 @@ -44724,12 +49914,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 CA_Lyso_95 1 0.000000e+00 4.457337e-05 ; 0.433933 -4.457337e-05 9.965309e-01 7.675157e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 737 CG1_Lyso_94 CB_Lyso_95 1 0.000000e+00 9.010786e-06 ; 0.379808 -9.010786e-06 2.849277e-03 1.279636e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 738 CG1_Lyso_94 CG_Lyso_95 1 3.758592e-03 3.945141e-05 ; 0.467921 8.952159e-02 3.676562e-01 6.566175e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 739 - CG1_Lyso_94 CD_Lyso_95 1 0.000000e+00 1.021561e-05 ; 0.383800 -1.021561e-05 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 740 + CG1_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.622497e-06 ; 0.378416 -8.622497e-06 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 740 + CG1_Lyso_94 NE_Lyso_95 1 0.000000e+00 1.497688e-06 ; 0.327053 -1.497688e-06 0.000000e+00 5.722995e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 741 + CG1_Lyso_94 CZ_Lyso_95 1 0.000000e+00 5.443737e-06 ; 0.364187 -5.443737e-06 0.000000e+00 3.891062e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 742 + CG1_Lyso_94 NH1_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 743 + CG1_Lyso_94 NH2_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 744 + CG1_Lyso_94 C_Lyso_95 1 0.000000e+00 4.460014e-06 ; 0.358188 -4.460014e-06 0.000000e+00 1.837254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 745 + CG1_Lyso_94 O_Lyso_95 1 0.000000e+00 2.484022e-06 ; 0.341138 -2.484022e-06 0.000000e+00 1.143059e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 746 + CG1_Lyso_94 N_Lyso_96 1 0.000000e+00 2.812187e-06 ; 0.344683 -2.812187e-06 0.000000e+00 4.604689e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 747 + CG1_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.092707e-05 ; 0.407436 -2.092707e-05 0.000000e+00 8.317477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 748 + CG1_Lyso_94 CB_Lyso_96 1 0.000000e+00 1.148601e-05 ; 0.387568 -1.148601e-05 0.000000e+00 4.711895e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 749 + CG1_Lyso_94 CG_Lyso_96 1 0.000000e+00 1.440222e-05 ; 0.394944 -1.440222e-05 0.000000e+00 5.001265e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 750 + CG1_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.047194e-05 ; 0.384594 -1.047194e-05 0.000000e+00 3.415402e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 751 + CG1_Lyso_94 NE_Lyso_96 1 0.000000e+00 2.710617e-06 ; 0.343628 -2.710617e-06 0.000000e+00 1.553494e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 752 + CG1_Lyso_94 CZ_Lyso_96 1 0.000000e+00 3.432556e-06 ; 0.350457 -3.432556e-06 0.000000e+00 1.650539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 753 + CG1_Lyso_94 NH1_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 754 + CG1_Lyso_94 NH2_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 755 + CG1_Lyso_94 C_Lyso_96 1 0.000000e+00 3.361969e-06 ; 0.349851 -3.361969e-06 0.000000e+00 1.827556e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 756 + CG1_Lyso_94 O_Lyso_96 1 0.000000e+00 3.667393e-06 ; 0.352395 -3.667393e-06 0.000000e+00 2.207300e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 757 + CG1_Lyso_94 N_Lyso_97 1 0.000000e+00 1.308470e-06 ; 0.323393 -1.308470e-06 0.000000e+00 5.883702e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 758 CG1_Lyso_94 CA_Lyso_97 1 5.840900e-03 1.020878e-04 ; 0.509427 8.354599e-02 1.356307e-01 2.717481e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 759 CG1_Lyso_94 CB_Lyso_97 1 4.453060e-03 3.008281e-05 ; 0.434787 1.647930e-01 5.047378e-01 2.117850e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 760 - CG1_Lyso_94 N_Lyso_98 1 0.000000e+00 4.423718e-06 ; 0.357944 -4.423718e-06 2.615250e-05 4.625125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 763 - CG1_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.731878e-05 ; 0.416586 -2.731878e-05 1.373990e-03 3.686420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 764 - CG1_Lyso_94 CB_Lyso_98 1 0.000000e+00 1.719112e-04 ; 0.485596 -1.719112e-04 1.322015e-02 3.446560e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 765 + CG1_Lyso_94 O_Lyso_97 1 0.000000e+00 1.516607e-06 ; 0.327396 -1.516607e-06 0.000000e+00 1.522165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 762 + CG1_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.572236e-05 ; 0.414501 -2.572236e-05 1.265250e-05 2.489792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 764 + CG1_Lyso_94 CB_Lyso_98 1 0.000000e+00 9.417933e-06 ; 0.381209 -9.417933e-06 0.000000e+00 2.694477e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 765 CG1_Lyso_94 CA_Lyso_152 1 1.214836e-02 1.095189e-04 ; 0.456207 3.368884e-01 9.418819e-01 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1196 CG1_Lyso_94 CB_Lyso_152 1 5.964808e-03 2.617996e-05 ; 0.404634 3.397536e-01 9.952690e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1197 CG1_Lyso_94 OG1_Lyso_152 1 2.136022e-03 1.046357e-05 ; 0.412109 1.090113e-01 1.173907e-02 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 732 1198 @@ -44744,7 +49952,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 N_Lyso_157 1 1.994500e-03 2.932844e-06 ; 0.337217 3.390934e-01 9.827058e-01 2.501750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 1229 CG1_Lyso_94 CA_Lyso_157 1 2.935871e-03 6.338235e-06 ; 0.359505 3.399739e-01 9.994970e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1230 CG1_Lyso_94 CB_Lyso_157 1 1.915398e-02 2.830697e-04 ; 0.495381 3.240147e-01 7.352095e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1231 - CG1_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.099163e-06 ; 0.336385 -2.099163e-06 1.343410e-03 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 732 1232 CG1_Lyso_94 CG2_Lyso_157 1 3.795194e-03 3.779455e-05 ; 0.463838 9.527497e-02 9.012385e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 1233 CG1_Lyso_94 C_Lyso_157 1 2.092216e-03 3.219377e-06 ; 0.339777 3.399235e-01 9.985289e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1234 CG1_Lyso_94 O_Lyso_157 1 1.611225e-03 1.917100e-06 ; 0.325523 3.385382e-01 9.722635e-01 2.499500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 1235 @@ -44760,18 +49967,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 CZ2_Lyso_158 1 2.225481e-03 3.655207e-06 ; 0.343490 3.387473e-01 9.761833e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1245 CG1_Lyso_94 CZ3_Lyso_158 1 2.898391e-03 6.270729e-06 ; 0.359634 3.349159e-01 9.068019e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1246 CG1_Lyso_94 CH2_Lyso_158 1 3.332774e-03 8.291209e-06 ; 0.368102 3.349144e-01 9.067749e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1247 - CG1_Lyso_94 C_Lyso_158 1 0.000000e+00 5.091252e-06 ; 0.362161 -5.091252e-06 8.691750e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1248 CG2_Lyso_94 O_Lyso_94 1 0.000000e+00 2.484317e-06 ; 0.341141 -2.484317e-06 9.998484e-01 9.298971e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 735 CG2_Lyso_94 N_Lyso_95 1 0.000000e+00 9.050974e-06 ; 0.379948 -9.050974e-06 9.999564e-01 9.818584e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 736 CG2_Lyso_94 CA_Lyso_95 1 0.000000e+00 4.457337e-05 ; 0.433933 -4.457337e-05 9.965309e-01 7.675157e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 737 CG2_Lyso_94 CB_Lyso_95 1 0.000000e+00 9.010786e-06 ; 0.379808 -9.010786e-06 2.849277e-03 1.279636e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 738 CG2_Lyso_94 CG_Lyso_95 1 3.758592e-03 3.945141e-05 ; 0.467921 8.952159e-02 3.676562e-01 6.566175e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 739 - CG2_Lyso_94 CD_Lyso_95 1 0.000000e+00 1.021561e-05 ; 0.383800 -1.021561e-05 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 740 + CG2_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.622497e-06 ; 0.378416 -8.622497e-06 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 740 + CG2_Lyso_94 NE_Lyso_95 1 0.000000e+00 1.497688e-06 ; 0.327053 -1.497688e-06 0.000000e+00 5.722995e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 741 + CG2_Lyso_94 CZ_Lyso_95 1 0.000000e+00 5.443737e-06 ; 0.364187 -5.443737e-06 0.000000e+00 3.891062e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 742 + CG2_Lyso_94 NH1_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 743 + CG2_Lyso_94 NH2_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 744 + CG2_Lyso_94 C_Lyso_95 1 0.000000e+00 4.460014e-06 ; 0.358188 -4.460014e-06 0.000000e+00 1.837254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 745 + CG2_Lyso_94 O_Lyso_95 1 0.000000e+00 2.484022e-06 ; 0.341138 -2.484022e-06 0.000000e+00 1.143059e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 746 + CG2_Lyso_94 N_Lyso_96 1 0.000000e+00 2.812187e-06 ; 0.344683 -2.812187e-06 0.000000e+00 4.604689e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 747 + CG2_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.092707e-05 ; 0.407436 -2.092707e-05 0.000000e+00 8.317477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 748 + CG2_Lyso_94 CB_Lyso_96 1 0.000000e+00 1.148601e-05 ; 0.387568 -1.148601e-05 0.000000e+00 4.711895e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 749 + CG2_Lyso_94 CG_Lyso_96 1 0.000000e+00 1.440222e-05 ; 0.394944 -1.440222e-05 0.000000e+00 5.001265e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 750 + CG2_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.047194e-05 ; 0.384594 -1.047194e-05 0.000000e+00 3.415402e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 751 + CG2_Lyso_94 NE_Lyso_96 1 0.000000e+00 2.710617e-06 ; 0.343628 -2.710617e-06 0.000000e+00 1.553494e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 752 + CG2_Lyso_94 CZ_Lyso_96 1 0.000000e+00 3.432556e-06 ; 0.350457 -3.432556e-06 0.000000e+00 1.650539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 753 + CG2_Lyso_94 NH1_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 754 + CG2_Lyso_94 NH2_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 755 + CG2_Lyso_94 C_Lyso_96 1 0.000000e+00 3.361969e-06 ; 0.349851 -3.361969e-06 0.000000e+00 1.827556e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 756 + CG2_Lyso_94 O_Lyso_96 1 0.000000e+00 3.667393e-06 ; 0.352395 -3.667393e-06 0.000000e+00 2.207300e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 757 + CG2_Lyso_94 N_Lyso_97 1 0.000000e+00 1.308470e-06 ; 0.323393 -1.308470e-06 0.000000e+00 5.883702e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 758 CG2_Lyso_94 CA_Lyso_97 1 5.840900e-03 1.020878e-04 ; 0.509427 8.354599e-02 1.356307e-01 2.717481e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 759 CG2_Lyso_94 CB_Lyso_97 1 4.453060e-03 3.008281e-05 ; 0.434787 1.647930e-01 5.047378e-01 2.117850e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 760 - CG2_Lyso_94 N_Lyso_98 1 0.000000e+00 4.423718e-06 ; 0.357944 -4.423718e-06 2.615250e-05 4.625125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 763 - CG2_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.731878e-05 ; 0.416586 -2.731878e-05 1.373990e-03 3.686420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 764 - CG2_Lyso_94 CB_Lyso_98 1 0.000000e+00 1.719112e-04 ; 0.485596 -1.719112e-04 1.322015e-02 3.446560e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 765 + CG2_Lyso_94 O_Lyso_97 1 0.000000e+00 1.516607e-06 ; 0.327396 -1.516607e-06 0.000000e+00 1.522165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 762 + CG2_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.572236e-05 ; 0.414501 -2.572236e-05 1.265250e-05 2.489792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 764 + CG2_Lyso_94 CB_Lyso_98 1 0.000000e+00 9.417933e-06 ; 0.381209 -9.417933e-06 0.000000e+00 2.694477e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 765 CG2_Lyso_94 CA_Lyso_152 1 1.214836e-02 1.095189e-04 ; 0.456207 3.368884e-01 9.418819e-01 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1196 CG2_Lyso_94 CB_Lyso_152 1 5.964808e-03 2.617996e-05 ; 0.404634 3.397536e-01 9.952690e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1197 CG2_Lyso_94 OG1_Lyso_152 1 2.136022e-03 1.046357e-05 ; 0.412109 1.090113e-01 1.173907e-02 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 733 1198 @@ -44786,7 +50010,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_94 N_Lyso_157 1 1.994500e-03 2.932844e-06 ; 0.337217 3.390934e-01 9.827058e-01 2.501750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 1229 CG2_Lyso_94 CA_Lyso_157 1 2.935871e-03 6.338235e-06 ; 0.359505 3.399739e-01 9.994970e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1230 CG2_Lyso_94 CB_Lyso_157 1 1.915398e-02 2.830697e-04 ; 0.495381 3.240147e-01 7.352095e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1231 - CG2_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.099163e-06 ; 0.336385 -2.099163e-06 1.343410e-03 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 733 1232 CG2_Lyso_94 CG2_Lyso_157 1 3.795194e-03 3.779455e-05 ; 0.463838 9.527497e-02 9.012385e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 1233 CG2_Lyso_94 C_Lyso_157 1 2.092216e-03 3.219377e-06 ; 0.339777 3.399235e-01 9.985289e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1234 CG2_Lyso_94 O_Lyso_157 1 1.611225e-03 1.917100e-06 ; 0.325523 3.385382e-01 9.722635e-01 2.499500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 1235 @@ -44802,14 +50025,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_94 CZ2_Lyso_158 1 2.225481e-03 3.655207e-06 ; 0.343490 3.387473e-01 9.761833e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1245 CG2_Lyso_94 CZ3_Lyso_158 1 2.898391e-03 6.270729e-06 ; 0.359634 3.349159e-01 9.068019e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1246 CG2_Lyso_94 CH2_Lyso_158 1 3.332774e-03 8.291209e-06 ; 0.368102 3.349144e-01 9.067749e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1247 - CG2_Lyso_94 C_Lyso_158 1 0.000000e+00 5.091252e-06 ; 0.362161 -5.091252e-06 8.691750e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1248 C_Lyso_94 CG_Lyso_95 1 0.000000e+00 1.984281e-05 ; 0.405633 -1.984281e-05 9.999864e-01 9.995218e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 739 C_Lyso_94 CD_Lyso_95 1 0.000000e+00 2.064759e-05 ; 0.406979 -2.064759e-05 3.072942e-02 4.075795e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 740 + C_Lyso_94 NE_Lyso_95 1 0.000000e+00 7.815948e-07 ; 0.309800 -7.815948e-07 0.000000e+00 1.953313e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 741 + C_Lyso_94 CZ_Lyso_95 1 0.000000e+00 3.078695e-06 ; 0.347294 -3.078695e-06 0.000000e+00 4.826310e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 742 + C_Lyso_94 NH1_Lyso_95 1 0.000000e+00 7.876402e-07 ; 0.309999 -7.876402e-07 0.000000e+00 6.510765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 743 + C_Lyso_94 NH2_Lyso_95 1 0.000000e+00 7.876402e-07 ; 0.309999 -7.876402e-07 0.000000e+00 6.510765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 744 C_Lyso_94 O_Lyso_95 1 0.000000e+00 6.296986e-06 ; 0.368633 -6.296986e-06 9.999629e-01 9.019840e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 746 C_Lyso_94 N_Lyso_96 1 0.000000e+00 6.624591e-07 ; 0.305560 -6.624591e-07 9.999751e-01 9.382643e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 747 C_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.976732e-06 ; 0.346321 -2.976732e-06 9.999980e-01 7.329104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 748 C_Lyso_94 CB_Lyso_96 1 3.118038e-03 2.821669e-05 ; 0.456497 8.613836e-02 8.436199e-01 1.608018e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 749 + C_Lyso_94 CG_Lyso_96 1 0.000000e+00 5.400716e-06 ; 0.363947 -5.400716e-06 0.000000e+00 1.409763e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 750 + C_Lyso_94 CD_Lyso_96 1 0.000000e+00 3.264310e-06 ; 0.348992 -3.264310e-06 0.000000e+00 2.277492e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 751 + C_Lyso_94 NE_Lyso_96 1 0.000000e+00 1.619953e-06 ; 0.329199 -1.619953e-06 0.000000e+00 2.340287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 752 + C_Lyso_94 CZ_Lyso_96 1 0.000000e+00 2.660423e-06 ; 0.343094 -2.660423e-06 0.000000e+00 1.683687e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 753 C_Lyso_94 C_Lyso_96 1 3.088442e-03 1.236213e-05 ; 0.398467 1.928972e-01 9.987244e-01 2.440110e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 756 + C_Lyso_94 O_Lyso_96 1 0.000000e+00 4.614027e-07 ; 0.296488 -4.614027e-07 0.000000e+00 1.821877e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 757 C_Lyso_94 N_Lyso_97 1 1.497194e-03 2.052085e-06 ; 0.333288 2.730870e-01 9.999909e-01 5.221742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 758 C_Lyso_94 CA_Lyso_97 1 3.766482e-03 1.460310e-05 ; 0.396355 2.428659e-01 9.999986e-01 9.340615e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 759 C_Lyso_94 CB_Lyso_97 1 2.738921e-03 7.322098e-06 ; 0.372543 2.561317e-01 9.999858e-01 7.236160e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 734 760 @@ -44824,20 +50055,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_94 CA_Lyso_153 1 7.529238e-03 1.095908e-04 ; 0.494125 1.293207e-01 1.735237e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 1203 C_Lyso_94 CA_Lyso_156 1 9.652284e-03 7.897138e-05 ; 0.448890 2.949378e-01 4.201617e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 1226 C_Lyso_94 C_Lyso_156 1 3.218677e-03 2.217785e-05 ; 0.436221 1.167819e-01 1.363240e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1227 - C_Lyso_94 O_Lyso_156 1 0.000000e+00 8.303539e-07 ; 0.311367 -8.303539e-07 1.402520e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 1228 - C_Lyso_94 CA_Lyso_157 1 0.000000e+00 1.833840e-05 ; 0.402977 -1.833840e-05 1.018025e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 1230 C_Lyso_94 CZ2_Lyso_158 1 3.447167e-03 2.206947e-05 ; 0.430912 1.346086e-01 1.921099e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1245 C_Lyso_94 CZ3_Lyso_158 1 1.843592e-03 1.081561e-05 ; 0.424683 7.856308e-02 6.533997e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1246 C_Lyso_94 CH2_Lyso_158 1 3.623803e-03 2.045231e-05 ; 0.421952 1.605191e-01 3.162886e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1247 O_Lyso_94 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 735 O_Lyso_94 CB_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999599e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 738 O_Lyso_94 CG_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.395510e-01 6.403706e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 739 - O_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.776838e-06 ; 0.353260 -3.776838e-06 1.154385e-03 1.545790e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 740 + O_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.708538e-06 ; 0.352723 -3.708538e-06 1.154385e-03 1.545790e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 740 + O_Lyso_94 NE_Lyso_95 1 0.000000e+00 4.139564e-07 ; 0.293819 -4.139564e-07 0.000000e+00 1.941516e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 741 + O_Lyso_94 CZ_Lyso_95 1 0.000000e+00 7.351716e-07 ; 0.308223 -7.351716e-07 0.000000e+00 8.699785e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 742 + O_Lyso_94 NH1_Lyso_95 1 0.000000e+00 5.282587e-07 ; 0.299850 -5.282587e-07 0.000000e+00 2.784202e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 743 + O_Lyso_94 NH2_Lyso_95 1 0.000000e+00 5.282587e-07 ; 0.299850 -5.282587e-07 0.000000e+00 2.784202e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 744 O_Lyso_94 C_Lyso_95 1 0.000000e+00 5.183823e-07 ; 0.299379 -5.183823e-07 1.000000e+00 9.786837e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 745 O_Lyso_94 O_Lyso_95 1 0.000000e+00 4.552313e-06 ; 0.358800 -4.552313e-06 9.999822e-01 8.621464e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 746 O_Lyso_94 N_Lyso_96 1 0.000000e+00 1.579851e-06 ; 0.328512 -1.579851e-06 1.000000e+00 5.772763e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 747 O_Lyso_94 CA_Lyso_96 1 0.000000e+00 3.548708e-06 ; 0.351430 -3.548708e-06 9.996954e-01 4.280699e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 748 O_Lyso_94 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.104145e-03 1.655308e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 749 + O_Lyso_94 CG_Lyso_96 1 0.000000e+00 4.087425e-06 ; 0.355594 -4.087425e-06 0.000000e+00 1.631150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 750 + O_Lyso_94 CD_Lyso_96 1 0.000000e+00 2.470328e-06 ; 0.340981 -2.470328e-06 0.000000e+00 5.269491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 751 + O_Lyso_94 NE_Lyso_96 1 0.000000e+00 3.537226e-07 ; 0.289994 -3.537226e-07 0.000000e+00 1.224654e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 752 + O_Lyso_94 CZ_Lyso_96 1 0.000000e+00 6.070161e-07 ; 0.303343 -6.070161e-07 0.000000e+00 7.876060e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 753 + O_Lyso_94 NH1_Lyso_96 1 0.000000e+00 5.433309e-07 ; 0.300554 -5.433309e-07 0.000000e+00 3.419265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 754 + O_Lyso_94 NH2_Lyso_96 1 0.000000e+00 5.433309e-07 ; 0.300554 -5.433309e-07 0.000000e+00 3.419265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 755 O_Lyso_94 C_Lyso_96 1 1.589649e-03 3.022147e-06 ; 0.351967 2.090388e-01 9.850017e-01 1.764027e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 756 O_Lyso_94 O_Lyso_96 1 2.885722e-03 1.778114e-05 ; 0.428171 1.170818e-01 5.929085e-01 6.230721e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 757 O_Lyso_94 N_Lyso_97 1 4.317926e-04 1.891484e-07 ; 0.275584 2.464267e-01 1.000000e+00 8.722062e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 758 @@ -44848,7 +50087,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 N_Lyso_98 1 4.352814e-04 1.393218e-07 ; 0.261542 3.399861e-01 9.997332e-01 4.851350e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 763 O_Lyso_94 CA_Lyso_98 1 2.695016e-03 5.341190e-06 ; 0.354416 3.399577e-01 9.991858e-01 1.304907e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 764 O_Lyso_94 CB_Lyso_98 1 1.555348e-03 1.799255e-06 ; 0.323999 3.361264e-01 9.960828e-01 1.546310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 735 765 - O_Lyso_94 C_Lyso_98 1 0.000000e+00 1.447401e-06 ; 0.326124 -1.447401e-06 1.063500e-05 1.544000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 766 O_Lyso_94 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 767 O_Lyso_94 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 772 O_Lyso_94 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 780 @@ -44919,14 +50157,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1187 O_Lyso_94 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1194 O_Lyso_94 CB_Lyso_152 1 7.561950e-03 4.855204e-05 ; 0.431117 2.944422e-01 4.161738e-01 2.501250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 1197 - O_Lyso_94 OG1_Lyso_152 1 0.000000e+00 4.360526e-07 ; 0.295095 -4.360526e-07 3.896075e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 735 1198 O_Lyso_94 CG2_Lyso_152 1 1.559003e-03 1.805150e-06 ; 0.324049 3.366052e-01 9.367623e-01 2.501250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 735 1199 - O_Lyso_94 C_Lyso_152 1 0.000000e+00 8.782136e-07 ; 0.312824 -8.782136e-07 9.604250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 1200 O_Lyso_94 O_Lyso_152 1 5.434866e-03 2.757231e-05 ; 0.414522 2.678209e-01 2.493455e-01 2.502000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 1201 O_Lyso_94 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1206 O_Lyso_94 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1217 O_Lyso_94 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1224 - O_Lyso_94 CA_Lyso_156 1 0.000000e+00 2.407083e-06 ; 0.340244 -2.407083e-06 4.044400e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 1226 O_Lyso_94 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1228 O_Lyso_94 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1235 O_Lyso_94 CZ2_Lyso_158 1 1.476962e-03 5.191838e-06 ; 0.389935 1.050406e-01 1.087555e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 1245 @@ -44941,38 +50176,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 735 1283 O_Lyso_94 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 735 1284 N_Lyso_95 CD_Lyso_95 1 0.000000e+00 4.316509e-06 ; 0.357213 -4.316509e-06 9.999714e-01 9.421115e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 740 - N_Lyso_95 NE_Lyso_95 1 0.000000e+00 8.157337e-07 ; 0.310906 -8.157337e-07 1.137137e-03 6.236999e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 741 + N_Lyso_95 NE_Lyso_95 1 0.000000e+00 7.840606e-07 ; 0.309882 -7.840606e-07 1.137137e-03 6.236999e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 741 + N_Lyso_95 CZ_Lyso_95 1 0.000000e+00 1.811621e-06 ; 0.332281 -1.811621e-06 0.000000e+00 5.374960e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 742 N_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.700247e-06 ; 0.352657 -3.700247e-06 1.000000e+00 9.999221e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 748 N_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.242794e-06 ; 0.363048 -5.242794e-06 6.402275e-01 2.023422e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 749 - N_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.488786e-06 ; 0.358380 -4.488786e-06 6.615500e-05 1.033705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 750 + N_Lyso_95 CG_Lyso_96 1 0.000000e+00 2.757635e-06 ; 0.344121 -2.757635e-06 6.615500e-05 1.033705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 750 + N_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.342674e-06 ; 0.357393 -4.342674e-06 0.000000e+00 4.719125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 751 N_Lyso_95 C_Lyso_96 1 2.481789e-03 1.219320e-05 ; 0.412311 1.262852e-01 5.086425e-01 4.477660e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 756 + N_Lyso_95 O_Lyso_96 1 0.000000e+00 2.228368e-07 ; 0.279039 -2.228368e-07 0.000000e+00 1.725036e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 736 757 N_Lyso_95 N_Lyso_97 1 3.213825e-03 1.019422e-05 ; 0.383315 2.532973e-01 7.793592e-01 5.955787e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 758 N_Lyso_95 CA_Lyso_97 1 1.123615e-02 1.162988e-04 ; 0.466831 2.713936e-01 7.292852e-01 3.934310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 759 N_Lyso_95 CB_Lyso_97 1 2.853680e-03 2.034601e-05 ; 0.438711 1.000625e-01 1.573165e-02 2.293797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 760 N_Lyso_95 N_Lyso_98 1 2.160076e-03 8.512129e-06 ; 0.397431 1.370376e-01 2.013025e-02 5.950000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 763 N_Lyso_95 CA_Lyso_98 1 1.068833e-02 1.222161e-04 ; 0.474646 2.336855e-01 1.292803e-01 9.928750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 764 N_Lyso_95 CB_Lyso_98 1 7.045059e-03 4.272573e-05 ; 0.427039 2.904155e-01 3.851444e-01 5.974875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 765 - N_Lyso_95 CA_Lyso_152 1 0.000000e+00 9.293964e-06 ; 0.380788 -9.293964e-06 3.264725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1196 N_Lyso_95 CB_Lyso_152 1 3.233046e-03 3.360193e-05 ; 0.467153 7.776776e-02 6.434762e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1197 N_Lyso_95 CG2_Lyso_152 1 4.909374e-03 2.299437e-05 ; 0.409040 2.620419e-01 2.231035e-01 1.515250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 1199 N_Lyso_95 O_Lyso_152 1 1.004005e-03 1.934027e-06 ; 0.352740 1.303015e-01 1.768299e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 736 1201 N_Lyso_95 CA_Lyso_153 1 8.554344e-03 9.019512e-05 ; 0.468273 2.028292e-01 7.139488e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1203 - N_Lyso_95 CB_Lyso_153 1 0.000000e+00 4.084670e-06 ; 0.355574 -4.084670e-06 5.871250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 1204 N_Lyso_95 CA_Lyso_156 1 6.486876e-03 3.364265e-05 ; 0.416047 3.126951e-01 5.913077e-01 2.501500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 1226 N_Lyso_95 C_Lyso_156 1 1.721501e-03 8.753745e-06 ; 0.414681 8.463709e-02 7.344112e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 1227 CA_Lyso_95 NE_Lyso_95 1 0.000000e+00 8.500696e-05 ; 0.457918 -8.500696e-05 9.999828e-01 9.996250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 741 CA_Lyso_95 CZ_Lyso_95 1 0.000000e+00 1.433539e-04 ; 0.478300 -1.433539e-04 7.232717e-02 5.309310e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 742 - CA_Lyso_95 NH1_Lyso_95 1 0.000000e+00 1.331643e-04 ; 0.475371 -1.331643e-04 5.712110e-03 1.382951e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 743 - CA_Lyso_95 NH2_Lyso_95 1 0.000000e+00 1.331643e-04 ; 0.475371 -1.331643e-04 5.712110e-03 1.382951e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 744 + CA_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.547201e-06 ; 0.351418 -3.547201e-06 0.000000e+00 1.892553e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 743 + CA_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.547201e-06 ; 0.351418 -3.547201e-06 0.000000e+00 1.892553e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 744 CA_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.982655e-05 ; 0.444708 -5.982655e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 749 CA_Lyso_95 CG_Lyso_96 1 0.000000e+00 9.235214e-05 ; 0.461092 -9.235214e-05 9.955603e-01 8.523322e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 750 - CA_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.690094e-05 ; 0.435778 -4.690094e-05 3.843750e-05 2.905533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 751 + CA_Lyso_95 CD_Lyso_96 1 0.000000e+00 2.927892e-05 ; 0.418999 -2.927892e-05 3.843750e-05 2.905533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 751 + CA_Lyso_95 NE_Lyso_96 1 0.000000e+00 2.985429e-06 ; 0.346405 -2.985429e-06 0.000000e+00 9.794180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 752 + CA_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.549901e-05 ; 0.397367 -1.549901e-05 0.000000e+00 4.913260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 753 + CA_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.980492e-06 ; 0.354809 -3.980492e-06 0.000000e+00 7.955710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 754 + CA_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.980492e-06 ; 0.354809 -3.980492e-06 0.000000e+00 7.955710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 755 CA_Lyso_95 C_Lyso_96 1 0.000000e+00 8.113403e-06 ; 0.376502 -8.113403e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 756 CA_Lyso_95 O_Lyso_96 1 0.000000e+00 3.419771e-05 ; 0.424456 -3.419771e-05 2.219293e-01 6.816855e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 757 CA_Lyso_95 N_Lyso_97 1 0.000000e+00 3.426440e-06 ; 0.350405 -3.426440e-06 9.999858e-01 4.751052e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 758 CA_Lyso_95 CA_Lyso_97 1 0.000000e+00 1.962629e-05 ; 0.405263 -1.962629e-05 1.000000e+00 4.537492e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 759 CA_Lyso_95 CB_Lyso_97 1 7.993155e-03 1.438197e-04 ; 0.511898 1.110601e-01 8.120455e-01 9.581959e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 760 CA_Lyso_95 C_Lyso_97 1 1.003434e-02 1.223671e-04 ; 0.479766 2.057086e-01 9.382997e-01 1.791598e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 761 + CA_Lyso_95 O_Lyso_97 1 0.000000e+00 2.288345e-06 ; 0.338813 -2.288345e-06 0.000000e+00 2.653481e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 762 CA_Lyso_95 N_Lyso_98 1 4.081502e-03 1.563485e-05 ; 0.395560 2.663706e-01 1.000000e+00 5.942215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 763 CA_Lyso_95 CA_Lyso_98 1 6.362810e-03 4.738838e-05 ; 0.441913 2.135827e-01 1.000000e+00 1.640950e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 764 CA_Lyso_95 CB_Lyso_98 1 2.517653e-03 7.205075e-06 ; 0.376797 2.199345e-01 9.999947e-01 1.452149e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 765 @@ -44980,12 +50221,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_95 N_Lyso_99 1 1.238664e-02 1.167403e-04 ; 0.459598 3.285689e-01 8.025465e-01 1.687775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 768 CA_Lyso_95 CA_Lyso_99 1 3.882561e-02 1.156260e-03 ; 0.556745 3.259274e-01 7.627736e-01 9.512850e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 769 CA_Lyso_95 CB_Lyso_99 1 2.169359e-02 4.183952e-04 ; 0.517856 2.812004e-01 3.225622e-01 1.115470e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 770 - CA_Lyso_95 CB_Lyso_121 1 0.000000e+00 3.819275e-05 ; 0.428383 -3.819275e-05 3.880550e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 933 CA_Lyso_95 CD1_Lyso_121 1 4.917680e-03 6.674981e-05 ; 0.488407 9.057545e-02 8.233150e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 935 CA_Lyso_95 CD2_Lyso_121 1 4.917680e-03 6.674981e-05 ; 0.488407 9.057545e-02 8.233150e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 936 CA_Lyso_95 CA_Lyso_152 1 3.440291e-02 1.005748e-03 ; 0.555029 2.941989e-01 4.142299e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 1196 CA_Lyso_95 CB_Lyso_152 1 3.250451e-02 8.278058e-04 ; 0.542414 3.190795e-01 6.686023e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 1197 - CA_Lyso_95 OG1_Lyso_152 1 0.000000e+00 6.628450e-06 ; 0.370212 -6.628450e-06 5.204725e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 737 1198 CA_Lyso_95 CG2_Lyso_152 1 1.335699e-02 1.342162e-04 ; 0.464532 3.323170e-01 8.625687e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 1199 CA_Lyso_95 C_Lyso_152 1 1.354288e-02 1.423455e-04 ; 0.468028 3.221206e-01 7.088951e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 1200 CA_Lyso_95 O_Lyso_152 1 5.664350e-03 2.538868e-05 ; 0.406052 3.159366e-01 6.293650e-01 2.496500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1201 @@ -44996,28 +50235,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_95 O_Lyso_153 1 5.044165e-03 4.110168e-05 ; 0.448585 1.547601e-01 2.831099e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1206 CA_Lyso_95 CA_Lyso_156 1 1.786882e-02 2.385840e-04 ; 0.487069 3.345726e-01 9.008310e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 1226 CA_Lyso_95 C_Lyso_156 1 6.616403e-03 9.679693e-05 ; 0.494546 1.130635e-01 1.269106e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 1227 - CA_Lyso_95 O_Lyso_156 1 0.000000e+00 4.320868e-06 ; 0.357243 -4.320868e-06 1.106957e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1228 CB_Lyso_95 CZ_Lyso_95 1 0.000000e+00 5.326622e-05 ; 0.440424 -5.326622e-05 9.999988e-01 9.993784e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 742 - CB_Lyso_95 NH1_Lyso_95 1 0.000000e+00 4.128305e-06 ; 0.355889 -4.128305e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 743 - CB_Lyso_95 NH2_Lyso_95 1 0.000000e+00 4.128305e-06 ; 0.355889 -4.128305e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 744 + CB_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.533302e-06 ; 0.351303 -3.533302e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 743 + CB_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.533302e-06 ; 0.351303 -3.533302e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 744 CB_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.925493e-05 ; 0.429363 -3.925493e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 748 CB_Lyso_95 CB_Lyso_96 1 0.000000e+00 3.104830e-05 ; 0.421053 -3.104830e-05 6.976168e-01 5.256956e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 749 CB_Lyso_95 CG_Lyso_96 1 0.000000e+00 7.559460e-05 ; 0.453462 -7.559460e-05 4.478597e-01 1.579401e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 750 + CB_Lyso_95 CD_Lyso_96 1 0.000000e+00 9.570783e-06 ; 0.381721 -9.570783e-06 0.000000e+00 2.995237e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 751 + CB_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.090280e-06 ; 0.355614 -4.090280e-06 0.000000e+00 3.011462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 752 + CB_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.626681e-06 ; 0.370204 -6.626681e-06 0.000000e+00 1.949582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 753 CB_Lyso_95 C_Lyso_96 1 0.000000e+00 1.165552e-04 ; 0.470122 -1.165552e-04 1.237142e-02 5.690375e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 756 - CB_Lyso_95 N_Lyso_98 1 0.000000e+00 6.898673e-06 ; 0.371447 -6.898673e-06 1.622250e-05 5.023080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 763 + CB_Lyso_95 O_Lyso_96 1 0.000000e+00 1.879970e-06 ; 0.333308 -1.879970e-06 0.000000e+00 2.206318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 757 + CB_Lyso_95 N_Lyso_97 1 0.000000e+00 3.099775e-06 ; 0.347492 -3.099775e-06 0.000000e+00 1.016932e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 758 + CB_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.650783e-05 ; 0.415542 -2.650783e-05 0.000000e+00 1.415927e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 759 + CB_Lyso_95 CB_Lyso_97 1 0.000000e+00 9.187765e-06 ; 0.380424 -9.187765e-06 0.000000e+00 6.150983e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 760 + CB_Lyso_95 C_Lyso_97 1 0.000000e+00 3.305478e-06 ; 0.349357 -3.305478e-06 0.000000e+00 1.994844e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 761 + CB_Lyso_95 O_Lyso_97 1 0.000000e+00 2.155212e-06 ; 0.337125 -2.155212e-06 0.000000e+00 2.747490e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 762 + CB_Lyso_95 N_Lyso_98 1 0.000000e+00 4.377746e-06 ; 0.357633 -4.377746e-06 1.622250e-05 5.023080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 763 CB_Lyso_95 CA_Lyso_98 1 1.302806e-02 2.961286e-04 ; 0.532231 1.432911e-01 2.719523e-01 1.725889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 764 CB_Lyso_95 CB_Lyso_98 1 8.481844e-03 8.804825e-05 ; 0.467059 2.042678e-01 7.687637e-01 1.509152e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 765 - CB_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.997813e-05 ; 0.405863 -1.997813e-05 1.348500e-05 1.644757e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 770 - CB_Lyso_95 CA_Lyso_121 1 0.000000e+00 3.936341e-05 ; 0.429462 -3.936341e-05 3.050275e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 932 + CB_Lyso_95 O_Lyso_98 1 0.000000e+00 2.069908e-06 ; 0.335992 -2.069908e-06 0.000000e+00 1.718327e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 767 + CB_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.175282e-05 ; 0.388310 -1.175282e-05 1.348500e-05 1.644757e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 770 CB_Lyso_95 CB_Lyso_121 1 3.620569e-03 4.365531e-05 ; 0.478862 7.506832e-02 6.109045e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 933 CB_Lyso_95 CG_Lyso_121 1 8.315799e-03 1.413583e-04 ; 0.507072 1.223000e-01 1.515959e-02 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 934 CB_Lyso_95 CD1_Lyso_121 1 3.446672e-03 2.357330e-05 ; 0.435682 1.259852e-01 1.627364e-02 3.905000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 935 CB_Lyso_95 CD2_Lyso_121 1 3.446672e-03 2.357330e-05 ; 0.435682 1.259852e-01 1.627364e-02 3.905000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 936 CB_Lyso_95 CE3_Lyso_126 1 5.079894e-03 5.249477e-05 ; 0.466706 1.228947e-01 1.533406e-02 1.353750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 985 - CB_Lyso_95 CZ2_Lyso_126 1 0.000000e+00 6.403732e-06 ; 0.369150 -6.403732e-06 1.340697e-03 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 986 CB_Lyso_95 CZ3_Lyso_126 1 9.900539e-03 8.798624e-05 ; 0.455120 2.785114e-01 3.062961e-01 2.908500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 987 CB_Lyso_95 CH2_Lyso_126 1 9.384405e-03 8.901138e-05 ; 0.460087 2.473477e-01 1.681542e-01 1.401000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 988 - CB_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.579303e-05 ; 0.426072 -3.579303e-05 6.356525e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 1196 CB_Lyso_95 CG2_Lyso_152 1 6.471222e-03 7.849968e-05 ; 0.479344 1.333659e-01 1.875704e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 1199 CB_Lyso_95 C_Lyso_152 1 8.122202e-03 8.199325e-05 ; 0.464891 2.011451e-01 6.911839e-02 1.521250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1200 CB_Lyso_95 O_Lyso_152 1 4.687442e-03 2.242264e-05 ; 0.410480 2.449769e-01 1.606552e-01 2.498500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 1201 @@ -45027,20 +50272,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_95 C_Lyso_153 1 9.926315e-03 9.117131e-05 ; 0.457627 2.701829e-01 2.609401e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1205 CB_Lyso_95 O_Lyso_153 1 5.093230e-03 2.394856e-05 ; 0.409306 2.707991e-01 2.640522e-01 2.430250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 1206 CB_Lyso_95 CA_Lyso_156 1 1.304506e-02 1.289544e-04 ; 0.463267 3.299103e-01 8.235329e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 1226 - CB_Lyso_95 C_Lyso_156 1 0.000000e+00 7.147834e-06 ; 0.372547 -7.147834e-06 6.216300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1227 CG_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.027948e-06 ; 0.346813 -3.027948e-06 9.999654e-01 9.970672e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 743 CG_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.027948e-06 ; 0.346813 -3.027948e-06 9.999654e-01 9.970672e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 744 CG_Lyso_95 O_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.967580e-01 9.664152e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 746 CG_Lyso_95 N_Lyso_96 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.974755e-01 9.921084e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 747 CG_Lyso_95 CA_Lyso_96 1 0.000000e+00 5.414339e-04 ; 0.534313 -5.414339e-04 2.590234e-01 8.204598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 748 - CG_Lyso_95 CA_Lyso_98 1 0.000000e+00 2.487933e-05 ; 0.413352 -2.487933e-05 2.551750e-04 1.384094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 764 + CG_Lyso_95 CB_Lyso_96 1 0.000000e+00 1.389302e-05 ; 0.393761 -1.389302e-05 0.000000e+00 1.611760e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 749 + CG_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.817756e-05 ; 0.402681 -1.817756e-05 0.000000e+00 7.105969e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 750 + CG_Lyso_95 CD_Lyso_96 1 0.000000e+00 1.092802e-05 ; 0.385963 -1.092802e-05 0.000000e+00 2.361246e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 751 + CG_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.372620e-06 ; 0.357598 -4.372620e-06 0.000000e+00 4.977460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 752 + CG_Lyso_95 CZ_Lyso_96 1 0.000000e+00 7.131645e-06 ; 0.372477 -7.131645e-06 0.000000e+00 3.284467e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 753 + CG_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.686289e-06 ; 0.352546 -3.686289e-06 0.000000e+00 1.467300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 754 + CG_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.686289e-06 ; 0.352546 -3.686289e-06 0.000000e+00 1.467300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 755 + CG_Lyso_95 C_Lyso_96 1 0.000000e+00 6.387474e-06 ; 0.369072 -6.387474e-06 0.000000e+00 2.624530e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 756 + CG_Lyso_95 O_Lyso_96 1 0.000000e+00 3.289662e-06 ; 0.349217 -3.289662e-06 0.000000e+00 1.661102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 757 + CG_Lyso_95 N_Lyso_97 1 0.000000e+00 3.287781e-06 ; 0.349201 -3.287781e-06 0.000000e+00 6.508454e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 758 + CG_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.845364e-05 ; 0.418002 -2.845364e-05 0.000000e+00 1.304834e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 759 + CG_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.158804e-05 ; 0.387853 -1.158804e-05 0.000000e+00 6.409867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 760 + CG_Lyso_95 C_Lyso_97 1 0.000000e+00 3.379829e-06 ; 0.350005 -3.379829e-06 0.000000e+00 1.427959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 761 + CG_Lyso_95 O_Lyso_97 1 0.000000e+00 3.163805e-06 ; 0.348084 -3.163805e-06 0.000000e+00 1.968131e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 762 + CG_Lyso_95 N_Lyso_98 1 0.000000e+00 4.094160e-06 ; 0.355643 -4.094160e-06 0.000000e+00 3.032332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 763 + CG_Lyso_95 CA_Lyso_98 1 0.000000e+00 1.646183e-05 ; 0.399368 -1.646183e-05 2.551750e-04 1.384094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 764 CG_Lyso_95 CB_Lyso_98 1 8.024258e-03 1.006645e-04 ; 0.482035 1.599092e-01 2.758611e-01 1.271551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 765 + CG_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.201133e-05 ; 0.389015 -1.201133e-05 0.000000e+00 1.904865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 770 CG_Lyso_95 CB_Lyso_121 1 3.110818e-03 3.052006e-05 ; 0.462685 7.926910e-02 6.623372e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 933 CG_Lyso_95 CG_Lyso_121 1 7.106177e-03 9.432888e-05 ; 0.486596 1.338343e-01 1.892688e-02 2.500000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 934 CG_Lyso_95 CD1_Lyso_121 1 2.611032e-03 1.420391e-05 ; 0.419372 1.199932e-01 1.450137e-02 2.496000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 935 CG_Lyso_95 CD2_Lyso_121 1 2.611032e-03 1.420391e-05 ; 0.419372 1.199932e-01 1.450137e-02 2.496000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 936 - CG_Lyso_95 CB_Lyso_126 1 0.000000e+00 1.587792e-05 ; 0.398168 -1.587792e-05 1.196280e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 979 - CG_Lyso_95 CG_Lyso_126 1 0.000000e+00 7.037301e-06 ; 0.372064 -7.037301e-06 6.968125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 980 CG_Lyso_95 CD2_Lyso_126 1 8.453607e-03 8.067680e-05 ; 0.460558 2.214499e-01 1.021598e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 982 CG_Lyso_95 CE2_Lyso_126 1 6.841886e-03 6.833165e-05 ; 0.464060 1.712654e-01 3.889465e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 984 CG_Lyso_95 CE3_Lyso_126 1 9.744830e-03 7.613514e-05 ; 0.445453 3.118196e-01 5.814297e-01 2.240500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 985 @@ -45060,24 +50318,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_95 N_Lyso_154 1 4.189514e-03 3.305397e-05 ; 0.446180 1.327528e-01 1.853706e-02 3.000000e-08 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1207 CG_Lyso_95 CA_Lyso_154 1 2.300537e-02 5.089185e-04 ; 0.529830 2.599862e-01 2.144505e-01 2.321000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 1208 CG_Lyso_95 C_Lyso_154 1 3.157216e-03 3.272417e-05 ; 0.466940 7.615176e-02 6.237745e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1216 - CG_Lyso_95 O_Lyso_154 1 0.000000e+00 2.300049e-06 ; 0.338957 -2.300049e-06 5.724475e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1217 - CG_Lyso_95 N_Lyso_155 1 0.000000e+00 4.030952e-06 ; 0.355182 -4.030952e-06 7.661925e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1218 CG_Lyso_95 CA_Lyso_155 1 1.875072e-02 4.087713e-04 ; 0.528539 2.150283e-01 9.028487e-02 4.732500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 1219 CG_Lyso_95 C_Lyso_155 1 8.709988e-03 7.813320e-05 ; 0.455830 2.427390e-01 1.538836e-01 1.445500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1223 - CG_Lyso_95 O_Lyso_155 1 0.000000e+00 3.504926e-06 ; 0.351067 -3.504926e-06 1.146250e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1224 CG_Lyso_95 N_Lyso_156 1 4.180861e-03 1.302431e-05 ; 0.382163 3.355187e-01 9.173819e-01 2.501000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1225 CG_Lyso_95 CA_Lyso_156 1 2.480791e-03 4.525866e-06 ; 0.349557 3.399528e-01 9.990918e-01 2.501500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 1226 CG_Lyso_95 C_Lyso_156 1 9.163547e-03 7.083498e-05 ; 0.444663 2.963599e-01 4.318182e-01 2.492000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1227 CG_Lyso_95 O_Lyso_156 1 1.377647e-03 5.270668e-06 ; 0.395477 9.002228e-02 8.145977e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1228 - CG_Lyso_95 N_Lyso_157 1 0.000000e+00 5.346320e-06 ; 0.363640 -5.346320e-06 7.373000e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1229 CD_Lyso_95 C_Lyso_95 1 0.000000e+00 6.985105e-05 ; 0.450486 -6.985105e-05 9.962262e-01 9.941888e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 745 + CD_Lyso_95 O_Lyso_95 1 0.000000e+00 3.570231e-06 ; 0.351607 -3.570231e-06 0.000000e+00 2.859689e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 746 + CD_Lyso_95 N_Lyso_96 1 0.000000e+00 5.465267e-06 ; 0.364307 -5.465267e-06 0.000000e+00 3.408699e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 747 + CD_Lyso_95 CA_Lyso_96 1 0.000000e+00 2.982664e-05 ; 0.419647 -2.982664e-05 0.000000e+00 2.889805e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 748 + CD_Lyso_95 CB_Lyso_96 1 0.000000e+00 8.797497e-06 ; 0.379050 -8.797497e-06 0.000000e+00 2.684106e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 749 + CD_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.066687e-05 ; 0.385185 -1.066687e-05 0.000000e+00 3.065655e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 750 + CD_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.376128e-06 ; 0.373524 -7.376128e-06 0.000000e+00 1.002593e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 751 + CD_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.069368e-06 ; 0.355463 -4.069368e-06 0.000000e+00 2.901445e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 752 + CD_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.968409e-06 ; 0.371759 -6.968409e-06 0.000000e+00 2.774842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 753 + CD_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.896930e-06 ; 0.354182 -3.896930e-06 0.000000e+00 2.134672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 754 + CD_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.896930e-06 ; 0.354182 -3.896930e-06 0.000000e+00 2.134672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 755 + CD_Lyso_95 C_Lyso_96 1 0.000000e+00 3.980865e-06 ; 0.354812 -3.980865e-06 0.000000e+00 4.378689e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 756 + CD_Lyso_95 O_Lyso_96 1 0.000000e+00 2.473130e-06 ; 0.341013 -2.473130e-06 0.000000e+00 5.683150e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 757 + CD_Lyso_95 N_Lyso_97 1 0.000000e+00 1.951545e-06 ; 0.334348 -1.951545e-06 0.000000e+00 1.160614e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 758 + CD_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.261632e-05 ; 0.410080 -2.261632e-05 0.000000e+00 5.314814e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 759 + CD_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.089889e-05 ; 0.385877 -1.089889e-05 0.000000e+00 4.268262e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 760 + CD_Lyso_95 C_Lyso_97 1 0.000000e+00 2.723278e-06 ; 0.343762 -2.723278e-06 0.000000e+00 7.872352e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 761 + CD_Lyso_95 O_Lyso_97 1 0.000000e+00 3.098754e-06 ; 0.347482 -3.098754e-06 0.000000e+00 1.431266e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 762 + CD_Lyso_95 N_Lyso_98 1 0.000000e+00 3.737055e-06 ; 0.352948 -3.737055e-06 0.000000e+00 1.606045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 763 + CD_Lyso_95 CA_Lyso_98 1 0.000000e+00 1.851267e-05 ; 0.403295 -1.851267e-05 0.000000e+00 1.386831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 764 + CD_Lyso_95 CB_Lyso_98 1 0.000000e+00 1.153970e-05 ; 0.387718 -1.153970e-05 0.000000e+00 1.303047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 765 + CD_Lyso_95 CA_Lyso_99 1 0.000000e+00 3.508321e-05 ; 0.425362 -3.508321e-05 0.000000e+00 2.822562e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 769 + CD_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.303835e-05 ; 0.391683 -1.303835e-05 0.000000e+00 3.413330e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 770 + CD_Lyso_95 CD_Lyso_100 1 0.000000e+00 1.163774e-05 ; 0.387992 -1.163774e-05 0.000000e+00 1.540700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 778 CD_Lyso_95 CA_Lyso_121 1 7.007673e-03 1.120884e-04 ; 0.501955 1.095285e-01 1.185649e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 932 CD_Lyso_95 CB_Lyso_121 1 2.886018e-03 1.657978e-05 ; 0.423201 1.255912e-01 1.615072e-02 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 933 CD_Lyso_95 CG_Lyso_121 1 1.351381e-02 2.029832e-04 ; 0.496722 2.249239e-01 1.092225e-01 7.085250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 934 CD_Lyso_95 CD1_Lyso_121 1 3.085415e-03 1.573555e-05 ; 0.414885 1.512465e-01 2.646015e-02 5.000000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 935 CD_Lyso_95 CD2_Lyso_121 1 3.085415e-03 1.573555e-05 ; 0.414885 1.512465e-01 2.646015e-02 5.000000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 936 - CD_Lyso_95 O_Lyso_121 1 0.000000e+00 2.800270e-06 ; 0.344561 -2.800270e-06 1.128750e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 938 - CD_Lyso_95 CA_Lyso_122 1 0.000000e+00 4.432311e-05 ; 0.433730 -4.432311e-05 1.099950e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 940 CD_Lyso_95 CA_Lyso_126 1 1.500529e-02 3.201425e-04 ; 0.526643 1.758270e-01 4.246305e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 978 CD_Lyso_95 CB_Lyso_126 1 1.127437e-02 1.209176e-04 ; 0.469605 2.628058e-01 2.264070e-01 1.175000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 979 CD_Lyso_95 CG_Lyso_126 1 6.612537e-03 3.639954e-05 ; 0.420199 3.003174e-01 4.659864e-01 1.412750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 980 @@ -45089,8 +50364,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_95 CZ2_Lyso_126 1 2.491270e-03 4.578587e-06 ; 0.349987 3.388833e-01 9.787408e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 986 CD_Lyso_95 CZ3_Lyso_126 1 1.127997e-03 9.358128e-07 ; 0.306535 3.399122e-01 9.983112e-01 4.999250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 987 CD_Lyso_95 CH2_Lyso_126 1 1.334493e-03 1.310144e-06 ; 0.315259 3.398233e-01 9.966052e-01 2.499000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 988 - CD_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.363174e-05 ; 0.423867 -3.363174e-05 9.914050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1196 - CD_Lyso_95 CG2_Lyso_152 1 0.000000e+00 1.479475e-05 ; 0.395830 -1.479475e-05 2.243175e-04 2.500250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 1199 CD_Lyso_95 C_Lyso_152 1 8.158137e-03 7.680748e-05 ; 0.459518 2.166299e-01 9.311070e-02 4.800000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1200 CD_Lyso_95 O_Lyso_152 1 4.633918e-03 1.875996e-05 ; 0.399222 2.861572e-01 3.548439e-01 2.501250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1201 CD_Lyso_95 N_Lyso_153 1 4.554547e-03 3.395338e-05 ; 0.441984 1.527381e-01 2.723060e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1202 @@ -45102,15 +50375,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_95 CA_Lyso_154 1 2.466992e-02 4.946169e-04 ; 0.521215 3.076143e-01 5.362334e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1208 CD_Lyso_95 C_Lyso_154 1 7.470945e-03 7.307459e-05 ; 0.462450 1.909522e-01 5.680830e-02 1.410250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1216 CD_Lyso_95 O_Lyso_154 1 1.965577e-03 8.615779e-06 ; 0.404546 1.121052e-01 1.245918e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1217 - CD_Lyso_95 N_Lyso_155 1 0.000000e+00 4.157012e-06 ; 0.356094 -4.157012e-06 6.122125e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1218 CD_Lyso_95 CA_Lyso_155 1 1.865279e-02 4.085400e-04 ; 0.528951 2.129085e-01 8.667622e-02 9.210000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1219 CD_Lyso_95 C_Lyso_155 1 8.268534e-03 7.627105e-05 ; 0.457954 2.240976e-01 1.074997e-01 4.025000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1223 - CD_Lyso_95 O_Lyso_155 1 0.000000e+00 3.033355e-06 ; 0.346865 -3.033355e-06 5.297000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1224 CD_Lyso_95 N_Lyso_156 1 6.126558e-03 2.870063e-05 ; 0.409053 3.269503e-01 7.779363e-01 2.501000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1225 CD_Lyso_95 CA_Lyso_156 1 4.466640e-03 1.467154e-05 ; 0.385552 3.399587e-01 9.992048e-01 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 1226 CD_Lyso_95 C_Lyso_156 1 5.742227e-03 4.932225e-05 ; 0.452544 1.671313e-01 3.592042e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1227 - CD_Lyso_95 O_Lyso_156 1 0.000000e+00 2.372211e-06 ; 0.339831 -2.372211e-06 4.529100e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1228 - NE_Lyso_95 CA_Lyso_121 1 0.000000e+00 8.938580e-06 ; 0.379553 -8.938580e-06 4.437625e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 932 + NE_Lyso_95 C_Lyso_95 1 0.000000e+00 1.154937e-06 ; 0.320047 -1.154937e-06 0.000000e+00 9.294247e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 745 + NE_Lyso_95 O_Lyso_95 1 0.000000e+00 4.229642e-07 ; 0.294346 -4.229642e-07 0.000000e+00 2.086981e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 746 + NE_Lyso_95 N_Lyso_96 1 0.000000e+00 4.434465e-07 ; 0.295509 -4.434465e-07 0.000000e+00 1.564708e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 747 + NE_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.445643e-06 ; 0.350568 -3.445643e-06 0.000000e+00 1.517828e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 748 + NE_Lyso_95 CB_Lyso_96 1 0.000000e+00 4.031807e-06 ; 0.355188 -4.031807e-06 0.000000e+00 2.713825e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 749 + NE_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.964937e-06 ; 0.334538 -1.964937e-06 0.000000e+00 5.841035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 750 + NE_Lyso_95 CD_Lyso_96 1 0.000000e+00 3.969891e-06 ; 0.354730 -3.969891e-06 0.000000e+00 2.430662e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 751 + NE_Lyso_95 C_Lyso_96 1 0.000000e+00 1.773862e-06 ; 0.331698 -1.773862e-06 0.000000e+00 4.562862e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 756 + NE_Lyso_95 O_Lyso_96 1 0.000000e+00 3.499822e-07 ; 0.289737 -3.499822e-07 0.000000e+00 1.541969e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 757 + NE_Lyso_95 CA_Lyso_97 1 0.000000e+00 4.285321e-06 ; 0.356998 -4.285321e-06 0.000000e+00 1.321619e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 759 + NE_Lyso_95 CB_Lyso_97 1 0.000000e+00 3.649126e-06 ; 0.352248 -3.649126e-06 0.000000e+00 1.737045e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 760 + NE_Lyso_95 C_Lyso_97 1 0.000000e+00 1.568914e-06 ; 0.328322 -1.568914e-06 0.000000e+00 1.875480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 761 + NE_Lyso_95 O_Lyso_97 1 0.000000e+00 5.725467e-07 ; 0.301868 -5.725467e-07 0.000000e+00 5.092122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 762 + NE_Lyso_95 CA_Lyso_98 1 0.000000e+00 8.816237e-06 ; 0.379117 -8.816237e-06 0.000000e+00 4.209377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 764 + NE_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.280967e-06 ; 0.349140 -3.280967e-06 0.000000e+00 5.199735e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 765 NE_Lyso_95 CD1_Lyso_121 1 3.164293e-03 1.656283e-05 ; 0.416687 1.511328e-01 2.640234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 935 NE_Lyso_95 CD2_Lyso_121 1 3.164293e-03 1.656283e-05 ; 0.416687 1.511328e-01 2.640234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 936 NE_Lyso_95 CA_Lyso_126 1 7.688184e-03 7.777888e-05 ; 0.465057 1.899878e-01 5.576383e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 978 @@ -45126,7 +50410,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_95 CH2_Lyso_126 1 1.364631e-03 1.376934e-06 ; 0.316701 3.381098e-01 9.642802e-01 4.906500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 988 NE_Lyso_95 C_Lyso_152 1 1.621769e-03 7.436102e-06 ; 0.407592 8.842446e-02 7.899330e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1200 NE_Lyso_95 O_Lyso_152 1 1.964568e-03 3.826718e-06 ; 0.353395 2.521436e-01 1.844107e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 1201 - NE_Lyso_95 N_Lyso_153 1 0.000000e+00 9.432129e-07 ; 0.314691 -9.432129e-07 8.672650e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 1202 NE_Lyso_95 CA_Lyso_153 1 4.356284e-03 1.395410e-05 ; 0.383941 3.399934e-01 9.998721e-01 2.502250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 1203 NE_Lyso_95 CB_Lyso_153 1 4.346899e-03 2.386176e-05 ; 0.420004 1.979687e-01 6.502018e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 1204 NE_Lyso_95 C_Lyso_153 1 2.003605e-03 2.951794e-06 ; 0.337323 3.399995e-01 9.999909e-01 2.501500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1205 @@ -45142,8 +50425,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_95 N_Lyso_156 1 1.612097e-03 1.919051e-06 ; 0.325549 3.385601e-01 9.726721e-01 2.498250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 1225 NE_Lyso_95 CA_Lyso_156 1 1.805683e-03 2.397500e-06 ; 0.331527 3.399887e-01 9.997817e-01 2.497500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 1226 NE_Lyso_95 C_Lyso_156 1 1.903740e-03 9.208269e-06 ; 0.411240 9.839592e-02 9.570210e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1227 - CZ_Lyso_95 CD1_Lyso_121 1 0.000000e+00 5.087144e-06 ; 0.362137 -5.087144e-06 8.741325e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 935 - CZ_Lyso_95 CD2_Lyso_121 1 0.000000e+00 5.087144e-06 ; 0.362137 -5.087144e-06 8.741325e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 936 + CZ_Lyso_95 C_Lyso_95 1 0.000000e+00 9.553789e-07 ; 0.315027 -9.553789e-07 0.000000e+00 8.256880e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 745 + CZ_Lyso_95 O_Lyso_95 1 0.000000e+00 9.947262e-07 ; 0.316088 -9.947262e-07 0.000000e+00 5.434157e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 746 + CZ_Lyso_95 N_Lyso_96 1 0.000000e+00 1.792693e-06 ; 0.331990 -1.792693e-06 0.000000e+00 4.951252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 747 + CZ_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.870236e-06 ; 0.360824 -4.870236e-06 0.000000e+00 8.599395e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 748 + CZ_Lyso_95 CB_Lyso_96 1 0.000000e+00 6.962267e-06 ; 0.371731 -6.962267e-06 0.000000e+00 2.757295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 749 + CZ_Lyso_95 CG_Lyso_96 1 0.000000e+00 7.569887e-06 ; 0.374332 -7.569887e-06 0.000000e+00 5.164842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 750 + CZ_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.159806e-06 ; 0.372599 -7.159806e-06 0.000000e+00 3.381410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 751 + CZ_Lyso_95 NE_Lyso_96 1 0.000000e+00 1.511049e-06 ; 0.327295 -1.511049e-06 0.000000e+00 1.459130e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 752 + CZ_Lyso_95 CZ_Lyso_96 1 0.000000e+00 2.692006e-06 ; 0.343431 -2.692006e-06 0.000000e+00 1.823037e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 753 + CZ_Lyso_95 NH1_Lyso_96 1 0.000000e+00 1.532445e-06 ; 0.327679 -1.532445e-06 0.000000e+00 1.601045e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 754 + CZ_Lyso_95 NH2_Lyso_96 1 0.000000e+00 1.532445e-06 ; 0.327679 -1.532445e-06 0.000000e+00 1.601045e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 755 + CZ_Lyso_95 C_Lyso_96 1 0.000000e+00 2.941878e-06 ; 0.345981 -2.941878e-06 0.000000e+00 3.419912e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 756 + CZ_Lyso_95 O_Lyso_96 1 0.000000e+00 1.250451e-06 ; 0.322173 -1.250451e-06 0.000000e+00 1.059835e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 757 + CZ_Lyso_95 CA_Lyso_97 1 0.000000e+00 6.470445e-06 ; 0.369469 -6.470445e-06 0.000000e+00 1.555860e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 759 + CZ_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.067532e-06 ; 0.355449 -4.067532e-06 0.000000e+00 1.945425e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 760 + CZ_Lyso_95 O_Lyso_97 1 0.000000e+00 9.577574e-07 ; 0.315092 -9.577574e-07 0.000000e+00 4.056090e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 762 + CZ_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.788358e-06 ; 0.366055 -5.788358e-06 0.000000e+00 5.986815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 764 + CZ_Lyso_95 CB_Lyso_98 1 0.000000e+00 5.227839e-06 ; 0.362961 -5.227839e-06 0.000000e+00 6.961575e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 765 + CZ_Lyso_95 CA_Lyso_99 1 0.000000e+00 1.389424e-05 ; 0.393764 -1.389424e-05 0.000000e+00 2.197925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 769 + CZ_Lyso_95 CB_Lyso_99 1 0.000000e+00 5.323028e-06 ; 0.363507 -5.323028e-06 0.000000e+00 3.292282e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 770 + CZ_Lyso_95 CD_Lyso_100 1 0.000000e+00 4.782309e-06 ; 0.360277 -4.782309e-06 0.000000e+00 1.557447e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 778 CZ_Lyso_95 CA_Lyso_126 1 8.912804e-03 1.231745e-04 ; 0.489874 1.612308e-01 3.206494e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 978 CZ_Lyso_95 CB_Lyso_126 1 6.367132e-03 3.197754e-05 ; 0.413825 3.169441e-01 6.416862e-01 2.005500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 979 CZ_Lyso_95 CG_Lyso_126 1 2.309368e-03 3.950042e-06 ; 0.345821 3.375395e-01 9.537576e-01 2.501000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 980 @@ -45155,13 +50457,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_95 CZ2_Lyso_126 1 1.375125e-03 1.390992e-06 ; 0.316833 3.398599e-01 9.973070e-01 5.466250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 986 CZ_Lyso_95 CZ3_Lyso_126 1 2.275639e-03 3.869004e-06 ; 0.345474 3.346166e-01 9.015938e-01 4.739000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 987 CZ_Lyso_95 CH2_Lyso_126 1 1.960772e-03 2.852716e-06 ; 0.336619 3.369270e-01 9.425813e-01 5.179000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 988 - CZ_Lyso_95 C_Lyso_152 1 0.000000e+00 5.243484e-06 ; 0.363052 -5.243484e-06 1.847500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1200 CZ_Lyso_95 O_Lyso_152 1 1.885457e-03 6.155465e-06 ; 0.385160 1.443818e-01 2.318593e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1201 CZ_Lyso_95 CA_Lyso_153 1 1.387544e-02 1.518376e-04 ; 0.471182 3.169962e-01 6.423298e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 1203 - CZ_Lyso_95 CB_Lyso_153 1 0.000000e+00 5.653669e-06 ; 0.365337 -5.653669e-06 3.990050e-04 3.455250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 1204 CZ_Lyso_95 C_Lyso_153 1 6.431008e-03 3.125507e-05 ; 0.411567 3.308093e-01 8.379024e-01 1.367250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1205 CZ_Lyso_95 O_Lyso_153 1 1.415269e-03 1.473153e-06 ; 0.318348 3.399149e-01 9.983644e-01 2.498000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1206 - CZ_Lyso_95 N_Lyso_154 1 0.000000e+00 2.243364e-06 ; 0.338253 -2.243364e-06 5.935750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 1207 CZ_Lyso_95 CA_Lyso_154 1 1.548720e-02 1.792919e-04 ; 0.475625 3.344451e-01 8.986231e-01 2.498250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 1208 CZ_Lyso_95 C_Lyso_154 1 5.609136e-03 2.345478e-05 ; 0.401380 3.353517e-01 9.144387e-01 2.499000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1216 CZ_Lyso_95 O_Lyso_154 1 2.217157e-03 3.694613e-06 ; 0.344320 3.326318e-01 8.678095e-01 2.500750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1217 @@ -45173,8 +50472,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_95 N_Lyso_156 1 1.285682e-03 1.215597e-06 ; 0.313287 3.399520e-01 9.990772e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 1225 CZ_Lyso_95 CA_Lyso_156 1 1.267154e-03 1.180646e-06 ; 0.312523 3.400000e-01 1.000000e+00 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 1226 CZ_Lyso_95 C_Lyso_156 1 6.349049e-03 3.854905e-05 ; 0.427121 2.614230e-01 2.204622e-01 1.550000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1227 - NH1_Lyso_95 CD1_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 935 - NH1_Lyso_95 CD2_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 936 + NH1_Lyso_95 C_Lyso_95 1 0.000000e+00 6.740031e-07 ; 0.306000 -6.740031e-07 0.000000e+00 6.504212e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 745 + NH1_Lyso_95 N_Lyso_96 1 0.000000e+00 7.322295e-07 ; 0.308121 -7.322295e-07 0.000000e+00 6.330045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 747 + NH1_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.924901e-06 ; 0.361160 -4.924901e-06 0.000000e+00 9.480670e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 748 + NH1_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.146814e-06 ; 0.356021 -4.146814e-06 0.000000e+00 3.330235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 750 + NH1_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.074710e-06 ; 0.355501 -4.074710e-06 0.000000e+00 2.929162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 751 + NH1_Lyso_95 NE_Lyso_96 1 0.000000e+00 8.852296e-07 ; 0.313031 -8.852296e-07 0.000000e+00 1.551967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 752 + NH1_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.607270e-06 ; 0.328983 -1.607270e-06 0.000000e+00 2.215007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 753 + NH1_Lyso_95 C_Lyso_96 1 0.000000e+00 1.526596e-06 ; 0.327575 -1.526596e-06 0.000000e+00 1.560935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 756 + NH1_Lyso_95 O_Lyso_96 1 0.000000e+00 5.782376e-07 ; 0.302117 -5.782376e-07 0.000000e+00 5.502885e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 757 + NH1_Lyso_95 CA_Lyso_97 1 0.000000e+00 5.028013e-06 ; 0.361784 -5.028013e-06 0.000000e+00 1.335949e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 759 + NH1_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.903683e-06 ; 0.361030 -4.903683e-06 0.000000e+00 1.321527e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 760 + NH1_Lyso_95 O_Lyso_97 1 0.000000e+00 5.052793e-07 ; 0.298741 -5.052793e-07 0.000000e+00 2.035430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 762 + NH1_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.823268e-06 ; 0.366238 -5.823268e-06 0.000000e+00 7.586347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 764 + NH1_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.248186e-06 ; 0.348848 -3.248186e-06 0.000000e+00 4.808650e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 765 + NH1_Lyso_95 CA_Lyso_99 1 0.000000e+00 8.082898e-06 ; 0.376384 -8.082898e-06 0.000000e+00 2.234310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 769 + NH1_Lyso_95 CB_Lyso_99 1 0.000000e+00 3.106979e-06 ; 0.347559 -3.106979e-06 0.000000e+00 3.433592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 770 + NH1_Lyso_95 CD_Lyso_100 1 0.000000e+00 2.806430e-06 ; 0.344625 -2.806430e-06 0.000000e+00 1.676535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 778 NH1_Lyso_95 CA_Lyso_126 1 8.773342e-03 8.925199e-05 ; 0.465488 2.156017e-01 9.128657e-02 9.925000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 978 NH1_Lyso_95 CB_Lyso_126 1 3.172733e-03 7.511948e-06 ; 0.365079 3.350074e-01 9.084005e-01 2.500000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 979 NH1_Lyso_95 CG_Lyso_126 1 1.122133e-03 9.271396e-07 ; 0.306326 3.395342e-01 9.910763e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 980 @@ -45196,14 +50510,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_95 N_Lyso_155 1 2.300556e-03 4.007349e-06 ; 0.346873 3.301781e-01 8.277872e-01 2.497250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 1218 NH1_Lyso_95 CA_Lyso_155 1 2.461828e-03 4.456494e-06 ; 0.349105 3.399867e-01 9.997450e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 1219 NH1_Lyso_95 CB_Lyso_155 1 1.015238e-02 1.008420e-04 ; 0.463638 2.555253e-01 1.968102e-01 1.806250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 1220 - NH1_Lyso_95 CG2_Lyso_155 1 0.000000e+00 3.186926e-06 ; 0.348295 -3.186926e-06 4.996825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 1222 NH1_Lyso_95 C_Lyso_155 1 8.643988e-04 5.494304e-07 ; 0.293224 3.399817e-01 9.996483e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 1223 NH1_Lyso_95 O_Lyso_155 1 8.058421e-04 4.793514e-07 ; 0.290002 3.386772e-01 9.748667e-01 2.500750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 1224 NH1_Lyso_95 N_Lyso_156 1 8.865970e-04 5.780659e-07 ; 0.294471 3.399501e-01 9.990407e-01 2.497750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 1225 NH1_Lyso_95 CA_Lyso_156 1 1.207423e-03 1.073530e-06 ; 0.310093 3.395040e-01 9.905013e-01 2.499500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 1226 NH1_Lyso_95 C_Lyso_156 1 4.369103e-03 1.937781e-05 ; 0.405339 2.462748e-01 1.647179e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 1227 - NH2_Lyso_95 CD1_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 935 - NH2_Lyso_95 CD2_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 936 + NH2_Lyso_95 C_Lyso_95 1 0.000000e+00 6.740031e-07 ; 0.306000 -6.740031e-07 0.000000e+00 6.504212e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 745 + NH2_Lyso_95 N_Lyso_96 1 0.000000e+00 7.322295e-07 ; 0.308121 -7.322295e-07 0.000000e+00 6.330045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 747 + NH2_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.924901e-06 ; 0.361160 -4.924901e-06 0.000000e+00 9.480670e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 748 + NH2_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.146814e-06 ; 0.356021 -4.146814e-06 0.000000e+00 3.330235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 750 + NH2_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.074710e-06 ; 0.355501 -4.074710e-06 0.000000e+00 2.929162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 751 + NH2_Lyso_95 NE_Lyso_96 1 0.000000e+00 8.852296e-07 ; 0.313031 -8.852296e-07 0.000000e+00 1.551967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 752 + NH2_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.607270e-06 ; 0.328983 -1.607270e-06 0.000000e+00 2.215007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 753 + NH2_Lyso_95 C_Lyso_96 1 0.000000e+00 1.526596e-06 ; 0.327575 -1.526596e-06 0.000000e+00 1.560935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 756 + NH2_Lyso_95 O_Lyso_96 1 0.000000e+00 5.782376e-07 ; 0.302117 -5.782376e-07 0.000000e+00 5.502885e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 757 + NH2_Lyso_95 CA_Lyso_97 1 0.000000e+00 5.028013e-06 ; 0.361784 -5.028013e-06 0.000000e+00 1.335949e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 759 + NH2_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.903683e-06 ; 0.361030 -4.903683e-06 0.000000e+00 1.321527e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 760 + NH2_Lyso_95 O_Lyso_97 1 0.000000e+00 5.052793e-07 ; 0.298741 -5.052793e-07 0.000000e+00 2.035430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 762 + NH2_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.823268e-06 ; 0.366238 -5.823268e-06 0.000000e+00 7.586347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 764 + NH2_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.248186e-06 ; 0.348848 -3.248186e-06 0.000000e+00 4.808650e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 765 + NH2_Lyso_95 CA_Lyso_99 1 0.000000e+00 8.082898e-06 ; 0.376384 -8.082898e-06 0.000000e+00 2.234310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 769 + NH2_Lyso_95 CB_Lyso_99 1 0.000000e+00 3.106979e-06 ; 0.347559 -3.106979e-06 0.000000e+00 3.433592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 770 + NH2_Lyso_95 CD_Lyso_100 1 0.000000e+00 2.806430e-06 ; 0.344625 -2.806430e-06 0.000000e+00 1.676535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 778 NH2_Lyso_95 CA_Lyso_126 1 8.773342e-03 8.925199e-05 ; 0.465488 2.156017e-01 9.128657e-02 9.925000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 978 NH2_Lyso_95 CB_Lyso_126 1 3.172733e-03 7.511948e-06 ; 0.365079 3.350074e-01 9.084005e-01 2.500000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 979 NH2_Lyso_95 CG_Lyso_126 1 1.122133e-03 9.271396e-07 ; 0.306326 3.395342e-01 9.910763e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 980 @@ -45225,7 +50553,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_95 N_Lyso_155 1 2.300556e-03 4.007349e-06 ; 0.346873 3.301781e-01 8.277872e-01 2.497250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 1218 NH2_Lyso_95 CA_Lyso_155 1 2.461828e-03 4.456494e-06 ; 0.349105 3.399867e-01 9.997450e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 1219 NH2_Lyso_95 CB_Lyso_155 1 1.015238e-02 1.008420e-04 ; 0.463638 2.555253e-01 1.968102e-01 1.806250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 1220 - NH2_Lyso_95 CG2_Lyso_155 1 0.000000e+00 3.186926e-06 ; 0.348295 -3.186926e-06 4.996825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 1222 NH2_Lyso_95 C_Lyso_155 1 8.643988e-04 5.494304e-07 ; 0.293224 3.399817e-01 9.996483e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 1223 NH2_Lyso_95 O_Lyso_155 1 8.058421e-04 4.793514e-07 ; 0.290002 3.386772e-01 9.748667e-01 2.500750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 1224 NH2_Lyso_95 N_Lyso_156 1 8.865970e-04 5.780659e-07 ; 0.294471 3.399501e-01 9.990407e-01 2.497750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 1225 @@ -45233,11 +50560,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_95 C_Lyso_156 1 4.369103e-03 1.937781e-05 ; 0.405339 2.462748e-01 1.647179e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 1227 C_Lyso_95 CG_Lyso_96 1 0.000000e+00 2.878768e-05 ; 0.418409 -2.878768e-05 9.999945e-01 9.995918e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 745 750 C_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.360837e-06 ; 0.373460 -7.360837e-06 1.818070e-03 4.099044e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 745 751 + C_Lyso_95 NE_Lyso_96 1 0.000000e+00 7.741971e-07 ; 0.309555 -7.741971e-07 0.000000e+00 1.893371e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 752 + C_Lyso_95 CZ_Lyso_96 1 0.000000e+00 3.078703e-06 ; 0.347294 -3.078703e-06 0.000000e+00 4.826415e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 745 753 + C_Lyso_95 NH1_Lyso_96 1 0.000000e+00 6.635976e-07 ; 0.305604 -6.635976e-07 0.000000e+00 6.526013e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 754 + C_Lyso_95 NH2_Lyso_96 1 0.000000e+00 6.635976e-07 ; 0.305604 -6.635976e-07 0.000000e+00 6.526013e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 755 C_Lyso_95 O_Lyso_96 1 0.000000e+00 3.843834e-06 ; 0.353778 -3.843834e-06 1.000000e+00 9.017533e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 745 757 C_Lyso_95 N_Lyso_97 1 0.000000e+00 1.268661e-06 ; 0.322561 -1.268661e-06 9.999822e-01 9.448633e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 758 C_Lyso_95 CA_Lyso_97 1 0.000000e+00 4.592278e-06 ; 0.359062 -4.592278e-06 1.000000e+00 7.548995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 759 C_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.083429e-05 ; 0.385686 -1.083429e-05 2.900933e-01 1.589959e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 760 C_Lyso_95 C_Lyso_97 1 3.457430e-03 1.568549e-05 ; 0.406872 1.905236e-01 9.912235e-01 2.534961e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 745 761 + C_Lyso_95 O_Lyso_97 1 0.000000e+00 4.537437e-07 ; 0.296074 -4.537437e-07 0.000000e+00 2.271623e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 745 762 C_Lyso_95 N_Lyso_98 1 1.560484e-03 2.403107e-06 ; 0.339823 2.533294e-01 1.000000e+00 7.637180e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 763 C_Lyso_95 CA_Lyso_98 1 3.815966e-03 1.518079e-05 ; 0.398060 2.398031e-01 9.999700e-01 9.907395e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 764 C_Lyso_95 CB_Lyso_98 1 2.739604e-03 7.423901e-06 ; 0.373385 2.527455e-01 1.000000e+00 7.723477e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 765 @@ -45245,16 +50577,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_95 N_Lyso_99 1 3.355960e-03 8.292312e-06 ; 0.367685 3.395454e-01 9.912906e-01 1.106000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 768 C_Lyso_95 CA_Lyso_99 1 1.190760e-02 1.045481e-04 ; 0.454202 3.390570e-01 9.820176e-01 3.227550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 769 C_Lyso_95 CB_Lyso_99 1 6.872451e-03 3.502000e-05 ; 0.414827 3.371686e-01 9.469737e-01 7.423025e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 770 - C_Lyso_95 CG2_Lyso_152 1 0.000000e+00 4.782599e-06 ; 0.360279 -4.782599e-06 1.332512e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 1199 C_Lyso_95 CA_Lyso_153 1 1.200375e-02 1.664586e-04 ; 0.490153 2.164051e-01 9.270881e-02 1.423000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 1203 O_Lyso_95 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 746 O_Lyso_95 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999976e-01 9.999430e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 749 O_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.259869e-01 6.285231e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 750 + O_Lyso_95 CD_Lyso_96 1 0.000000e+00 3.776237e-06 ; 0.353255 -3.776237e-06 0.000000e+00 1.523834e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 751 + O_Lyso_95 NE_Lyso_96 1 0.000000e+00 7.508884e-07 ; 0.308767 -7.508884e-07 0.000000e+00 1.901861e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 752 + O_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.447466e-07 ; 0.304871 -6.447466e-07 0.000000e+00 8.366540e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 753 + O_Lyso_95 NH1_Lyso_96 1 0.000000e+00 5.298305e-07 ; 0.299924 -5.298305e-07 0.000000e+00 2.844505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 754 + O_Lyso_95 NH2_Lyso_96 1 0.000000e+00 5.298305e-07 ; 0.299924 -5.298305e-07 0.000000e+00 2.844505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 755 O_Lyso_95 C_Lyso_96 1 0.000000e+00 5.469913e-07 ; 0.300722 -5.469913e-07 9.999802e-01 9.799580e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 756 O_Lyso_95 O_Lyso_96 1 0.000000e+00 2.470054e-06 ; 0.340977 -2.470054e-06 1.000000e+00 8.643312e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 757 O_Lyso_95 N_Lyso_97 1 0.000000e+00 3.068414e-06 ; 0.347197 -3.068414e-06 9.996826e-01 6.085748e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 758 O_Lyso_95 CA_Lyso_97 1 0.000000e+00 6.163985e-06 ; 0.367978 -6.163985e-06 9.987266e-01 4.669567e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 759 - O_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.880472e-06 ; 0.333316 -1.880472e-06 5.121575e-04 1.711998e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 760 + O_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.642688e-06 ; 0.329582 -1.642688e-06 5.121575e-04 1.711998e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 760 O_Lyso_95 C_Lyso_97 1 1.950099e-03 4.551246e-06 ; 0.364205 2.088926e-01 9.132610e-01 1.640155e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 761 O_Lyso_95 O_Lyso_97 1 2.304598e-03 1.522648e-05 ; 0.433179 8.720287e-02 3.406872e-01 6.362150e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 762 O_Lyso_95 N_Lyso_98 1 5.576436e-04 3.157237e-07 ; 0.287624 2.462330e-01 9.993452e-01 8.748903e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 763 @@ -45265,7 +50601,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 N_Lyso_99 1 4.308595e-04 1.365004e-07 ; 0.261096 3.399989e-01 9.999790e-01 3.905200e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 768 O_Lyso_95 CA_Lyso_99 1 2.448875e-03 4.410357e-06 ; 0.348806 3.399380e-01 9.988072e-01 7.942250e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 769 O_Lyso_95 CB_Lyso_99 1 1.310408e-03 1.263120e-06 ; 0.314297 3.398665e-01 9.974350e-01 1.233975e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 770 - O_Lyso_95 C_Lyso_99 1 0.000000e+00 1.537170e-06 ; 0.327763 -1.537170e-06 5.227500e-06 2.130500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 771 O_Lyso_95 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 772 O_Lyso_95 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 780 O_Lyso_95 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 785 @@ -45293,8 +50628,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 911 O_Lyso_95 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 922 O_Lyso_95 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 930 - O_Lyso_95 CD1_Lyso_121 1 0.000000e+00 2.159819e-06 ; 0.337185 -2.159819e-06 8.310500e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 935 - O_Lyso_95 CD2_Lyso_121 1 0.000000e+00 2.159819e-06 ; 0.337185 -2.159819e-06 8.310500e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 936 O_Lyso_95 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 938 O_Lyso_95 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 944 O_Lyso_95 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 947 @@ -45336,7 +50669,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1179 O_Lyso_95 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1187 O_Lyso_95 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1194 - O_Lyso_95 O_Lyso_152 1 0.000000e+00 3.746181e-06 ; 0.353020 -3.746181e-06 2.830775e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 1201 + O_Lyso_95 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1201 O_Lyso_95 CA_Lyso_153 1 4.448970e-03 3.588661e-05 ; 0.447829 1.378880e-01 2.046236e-02 1.727500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 1203 O_Lyso_95 CB_Lyso_153 1 1.213806e-03 5.240666e-06 ; 0.403527 7.028334e-02 5.571670e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 1204 O_Lyso_95 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1206 @@ -45353,10 +50686,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 746 1283 O_Lyso_95 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 746 1284 N_Lyso_96 CD_Lyso_96 1 0.000000e+00 3.162782e-05 ; 0.421702 -3.162782e-05 9.992747e-01 9.409569e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 747 751 - N_Lyso_96 NE_Lyso_96 1 0.000000e+00 1.035263e-06 ; 0.317142 -1.035263e-06 4.670600e-04 6.434931e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 752 + N_Lyso_96 NE_Lyso_96 1 0.000000e+00 8.845458e-07 ; 0.313011 -8.845458e-07 4.670600e-04 6.434931e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 752 + N_Lyso_96 CZ_Lyso_96 1 0.000000e+00 1.804538e-06 ; 0.332173 -1.804538e-06 0.000000e+00 5.212310e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 747 753 N_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.417586e-06 ; 0.357903 -4.417586e-06 9.999715e-01 9.999487e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 747 759 N_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.401950e-06 ; 0.357797 -4.401950e-06 2.737908e-01 1.778443e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 760 N_Lyso_96 C_Lyso_97 1 2.399467e-03 1.205594e-05 ; 0.413855 1.193902e-01 3.831036e-01 3.851021e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 747 761 + N_Lyso_96 O_Lyso_97 1 0.000000e+00 2.312204e-07 ; 0.279900 -2.312204e-07 0.000000e+00 1.868386e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 747 762 N_Lyso_96 N_Lyso_98 1 3.052135e-03 9.783852e-06 ; 0.383988 2.380332e-01 7.374129e-01 7.559167e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 763 N_Lyso_96 CA_Lyso_98 1 1.075215e-02 1.099579e-04 ; 0.465895 2.628478e-01 7.470116e-01 4.750237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 747 764 N_Lyso_96 CB_Lyso_98 1 3.459681e-03 2.449045e-05 ; 0.438188 1.221843e-01 2.743312e-02 2.613272e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 765 @@ -45365,8 +50700,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_96 CB_Lyso_99 1 7.117895e-03 4.364459e-05 ; 0.427822 2.902102e-01 3.836259e-01 3.564350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 770 CA_Lyso_96 NE_Lyso_96 1 0.000000e+00 8.741248e-05 ; 0.458984 -8.741248e-05 9.998870e-01 9.994877e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 752 CA_Lyso_96 CZ_Lyso_96 1 0.000000e+00 9.141954e-05 ; 0.460702 -9.141954e-05 3.327327e-02 5.279471e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 753 - CA_Lyso_96 NH1_Lyso_96 1 0.000000e+00 6.275655e-05 ; 0.446483 -6.275655e-05 1.404133e-02 1.402496e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 754 - CA_Lyso_96 NH2_Lyso_96 1 0.000000e+00 6.275655e-05 ; 0.446483 -6.275655e-05 1.404133e-02 1.402496e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 755 + CA_Lyso_96 NH1_Lyso_96 1 0.000000e+00 3.535092e-06 ; 0.351318 -3.535092e-06 0.000000e+00 1.931753e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 754 + CA_Lyso_96 NH2_Lyso_96 1 0.000000e+00 3.535092e-06 ; 0.351318 -3.535092e-06 0.000000e+00 1.931753e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 755 CA_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.223565e-05 ; 0.431990 -4.223565e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 760 CA_Lyso_96 C_Lyso_97 1 0.000000e+00 8.824766e-06 ; 0.379148 -8.824766e-06 9.999853e-01 9.999979e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 761 CA_Lyso_96 O_Lyso_97 1 0.000000e+00 4.692411e-05 ; 0.435796 -4.692411e-05 1.338374e-01 6.832582e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 748 762 @@ -45374,6 +50709,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.343214e-05 ; 0.411293 -2.343214e-05 9.999887e-01 4.298753e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 764 CA_Lyso_96 CB_Lyso_98 1 7.301966e-03 1.335381e-04 ; 0.513288 9.981930e-02 7.623881e-01 1.116835e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 765 CA_Lyso_96 C_Lyso_98 1 1.001360e-02 1.255443e-04 ; 0.481986 1.996750e-01 9.250658e-01 1.983783e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 766 + CA_Lyso_96 O_Lyso_98 1 0.000000e+00 2.332519e-06 ; 0.339353 -2.332519e-06 0.000000e+00 2.496180e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 748 767 CA_Lyso_96 N_Lyso_99 1 4.381901e-03 1.754534e-05 ; 0.398489 2.735919e-01 1.000000e+00 5.171305e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 768 CA_Lyso_96 CA_Lyso_99 1 6.935166e-03 5.578089e-05 ; 0.447615 2.155601e-01 1.000000e+00 1.579685e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 769 CA_Lyso_96 CB_Lyso_99 1 2.927957e-03 9.666749e-06 ; 0.385880 2.217119e-01 9.999990e-01 1.403328e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 770 @@ -45382,7 +50718,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_96 CA_Lyso_100 1 3.757537e-02 1.051166e-03 ; 0.550970 3.357958e-01 9.222852e-01 2.001000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 774 CA_Lyso_96 CB_Lyso_100 1 2.793761e-02 5.746476e-04 ; 0.523442 3.395603e-01 9.915741e-01 8.576075e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 775 CA_Lyso_96 CG1_Lyso_100 1 1.511609e-02 1.730109e-04 ; 0.474722 3.301759e-01 9.927294e-01 1.728065e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 748 776 - CA_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.506613e-05 ; 0.413610 -2.506613e-05 9.991825e-04 8.765825e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 777 CA_Lyso_96 CD_Lyso_100 1 9.209881e-03 7.516268e-05 ; 0.448702 2.821278e-01 5.637762e-01 2.473847e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 778 CB_Lyso_96 CZ_Lyso_96 1 0.000000e+00 2.231614e-05 ; 0.409624 -2.231614e-05 9.998890e-01 9.994455e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 753 CB_Lyso_96 NH1_Lyso_96 1 0.000000e+00 2.324172e-06 ; 0.339252 -2.324172e-06 7.970238e-02 6.591602e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 754 @@ -45390,6 +50725,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_96 CA_Lyso_97 1 0.000000e+00 2.702024e-05 ; 0.416205 -2.702024e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 759 CB_Lyso_96 CB_Lyso_97 1 0.000000e+00 1.821430e-05 ; 0.402749 -1.821430e-05 8.507006e-01 3.524223e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 760 CB_Lyso_96 C_Lyso_97 1 0.000000e+00 8.112565e-05 ; 0.456138 -8.112565e-05 4.374734e-02 5.512160e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 761 + CB_Lyso_96 O_Lyso_97 1 0.000000e+00 1.976058e-06 ; 0.334696 -1.976058e-06 0.000000e+00 2.470795e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 749 762 + CB_Lyso_96 N_Lyso_98 1 0.000000e+00 3.247409e-06 ; 0.348841 -3.247409e-06 0.000000e+00 1.175118e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 763 + CB_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.707514e-05 ; 0.416276 -2.707514e-05 0.000000e+00 1.427769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 764 + CB_Lyso_96 CB_Lyso_98 1 0.000000e+00 9.337984e-06 ; 0.380938 -9.337984e-06 0.000000e+00 7.043652e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 765 + CB_Lyso_96 C_Lyso_98 1 0.000000e+00 3.354787e-06 ; 0.349788 -3.354787e-06 0.000000e+00 1.893955e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 766 + CB_Lyso_96 O_Lyso_98 1 0.000000e+00 2.515500e-06 ; 0.341496 -2.515500e-06 0.000000e+00 2.552964e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 749 767 + CB_Lyso_96 N_Lyso_99 1 0.000000e+00 4.266117e-06 ; 0.356864 -4.266117e-06 0.000000e+00 4.118017e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 768 CB_Lyso_96 CA_Lyso_99 1 9.538555e-03 2.227447e-04 ; 0.534631 1.021169e-01 1.114029e-01 1.561378e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 769 CB_Lyso_96 CB_Lyso_99 1 8.377858e-03 9.810582e-05 ; 0.476534 1.788592e-01 4.495661e-01 1.439038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 770 CB_Lyso_96 CB_Lyso_100 1 2.174081e-02 5.060700e-04 ; 0.534346 2.334967e-01 1.288116e-01 1.179487e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 775 @@ -45400,23 +50742,105 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_96 O_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.979174e-01 9.692707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 757 CG_Lyso_96 N_Lyso_97 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.998096e-01 9.896845e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 758 CG_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.018371e-04 ; 0.521200 -4.018371e-04 5.758475e-01 8.095487e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 759 - CG_Lyso_96 CA_Lyso_99 1 0.000000e+00 2.524940e-05 ; 0.413861 -2.524940e-05 2.740500e-04 1.225492e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 769 + CG_Lyso_96 CB_Lyso_97 1 0.000000e+00 9.810936e-06 ; 0.382510 -9.810936e-06 0.000000e+00 1.206536e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 760 + CG_Lyso_96 C_Lyso_97 1 0.000000e+00 6.368519e-06 ; 0.368980 -6.368519e-06 0.000000e+00 2.614389e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 750 761 + CG_Lyso_96 O_Lyso_97 1 0.000000e+00 4.052405e-06 ; 0.355339 -4.052405e-06 0.000000e+00 1.802468e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 762 + CG_Lyso_96 N_Lyso_98 1 0.000000e+00 4.115649e-06 ; 0.355798 -4.115649e-06 0.000000e+00 6.503782e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 763 + CG_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.963793e-05 ; 0.419425 -2.963793e-05 0.000000e+00 1.202053e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 764 + CG_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.342776e-05 ; 0.392645 -1.342776e-05 0.000000e+00 6.354191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 765 + CG_Lyso_96 C_Lyso_98 1 0.000000e+00 3.411279e-06 ; 0.350276 -3.411279e-06 0.000000e+00 1.419085e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 750 766 + CG_Lyso_96 O_Lyso_98 1 0.000000e+00 4.204997e-06 ; 0.356435 -4.204997e-06 0.000000e+00 1.794698e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 767 + CG_Lyso_96 N_Lyso_99 1 0.000000e+00 4.102199e-06 ; 0.355701 -4.102199e-06 0.000000e+00 3.076030e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 768 + CG_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.717890e-05 ; 0.400789 -1.717890e-05 2.740500e-04 1.225492e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 769 CG_Lyso_96 CB_Lyso_99 1 5.503969e-03 7.003486e-05 ; 0.483177 1.081379e-01 9.834157e-02 1.227530e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 770 - CG_Lyso_96 CA_Lyso_100 1 0.000000e+00 4.800487e-05 ; 0.436624 -4.800487e-05 5.158750e-05 4.831900e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 774 - CG_Lyso_96 CB_Lyso_100 1 0.000000e+00 3.356831e-05 ; 0.423800 -3.356831e-05 1.004422e-03 1.369412e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 775 CG_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.232607e-04 ; 0.472319 -1.232607e-04 7.754220e-03 2.517820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 750 776 CG_Lyso_96 CD_Lyso_100 1 5.722021e-03 5.501295e-05 ; 0.461126 1.487901e-01 6.321777e-02 3.609147e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 778 CD_Lyso_96 C_Lyso_96 1 0.000000e+00 6.634548e-05 ; 0.448557 -6.634548e-05 9.976941e-01 9.944482e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 756 - CD_Lyso_96 O_Lyso_96 1 0.000000e+00 3.285929e-06 ; 0.349184 -3.285929e-06 1.418645e-03 2.953843e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 757 + CD_Lyso_96 O_Lyso_96 1 0.000000e+00 3.281137e-06 ; 0.349142 -3.281137e-06 1.418645e-03 2.953843e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 757 CD_Lyso_96 N_Lyso_97 1 0.000000e+00 5.087497e-06 ; 0.362139 -5.087497e-06 1.762795e-03 3.343842e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 751 758 - CD_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.328638e-05 ; 0.423502 -3.328638e-05 7.037575e-04 2.878458e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 759 - CD_Lyso_96 CG1_Lyso_100 1 0.000000e+00 2.040618e-05 ; 0.406581 -2.040618e-05 5.053550e-04 4.147367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 751 776 + CD_Lyso_96 CA_Lyso_97 1 0.000000e+00 2.980193e-05 ; 0.419618 -2.980193e-05 7.037575e-04 2.878458e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 759 + CD_Lyso_96 CB_Lyso_97 1 0.000000e+00 5.994812e-06 ; 0.367126 -5.994812e-06 0.000000e+00 2.154122e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 760 + CD_Lyso_96 C_Lyso_97 1 0.000000e+00 3.969678e-06 ; 0.354729 -3.969678e-06 0.000000e+00 4.175397e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 761 + CD_Lyso_96 O_Lyso_97 1 0.000000e+00 2.211377e-06 ; 0.337848 -2.211377e-06 0.000000e+00 6.286117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 762 + CD_Lyso_96 N_Lyso_98 1 0.000000e+00 1.702425e-06 ; 0.330564 -1.702425e-06 0.000000e+00 1.365169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 751 763 + CD_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.182176e-05 ; 0.408860 -2.182176e-05 0.000000e+00 5.020144e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 764 + CD_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.122625e-05 ; 0.386829 -1.122625e-05 0.000000e+00 4.376583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 765 + CD_Lyso_96 C_Lyso_98 1 0.000000e+00 2.353672e-06 ; 0.339609 -2.353672e-06 0.000000e+00 6.575928e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 766 + CD_Lyso_96 O_Lyso_98 1 0.000000e+00 2.915830e-06 ; 0.345725 -2.915830e-06 0.000000e+00 1.225610e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 767 + CD_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.786497e-05 ; 0.402099 -1.786497e-05 0.000000e+00 1.213491e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 769 + CD_Lyso_96 CB_Lyso_99 1 0.000000e+00 1.343218e-05 ; 0.392656 -1.343218e-05 0.000000e+00 1.227874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 770 + CD_Lyso_96 CB_Lyso_100 1 0.000000e+00 3.446877e-05 ; 0.424736 -3.446877e-05 0.000000e+00 2.487513e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 775 + CD_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.793370e-05 ; 0.402228 -1.793370e-05 5.053550e-04 4.147367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 751 776 + CD_Lyso_96 CG2_Lyso_100 1 0.000000e+00 1.234155e-05 ; 0.389895 -1.234155e-05 0.000000e+00 2.297800e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 777 CD_Lyso_96 CD_Lyso_100 1 0.000000e+00 1.380065e-04 ; 0.476788 -1.380065e-04 1.037062e-02 5.526605e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 778 + NE_Lyso_96 C_Lyso_96 1 0.000000e+00 1.148053e-06 ; 0.319887 -1.148053e-06 0.000000e+00 9.728560e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 756 + NE_Lyso_96 O_Lyso_96 1 0.000000e+00 3.864059e-07 ; 0.292137 -3.864059e-07 0.000000e+00 2.150458e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 757 + NE_Lyso_96 N_Lyso_97 1 0.000000e+00 5.229634e-07 ; 0.299598 -5.229634e-07 0.000000e+00 1.776519e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 752 758 + NE_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.649374e-06 ; 0.352250 -3.649374e-06 0.000000e+00 1.718430e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 759 + NE_Lyso_96 CB_Lyso_97 1 0.000000e+00 3.004945e-06 ; 0.346593 -3.004945e-06 0.000000e+00 2.691857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 760 + NE_Lyso_96 C_Lyso_97 1 0.000000e+00 1.747481e-06 ; 0.331284 -1.747481e-06 0.000000e+00 4.069430e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 761 + NE_Lyso_96 O_Lyso_97 1 0.000000e+00 3.567270e-07 ; 0.290198 -3.567270e-07 0.000000e+00 1.557369e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 762 + NE_Lyso_96 N_Lyso_98 1 0.000000e+00 8.792123e-07 ; 0.312854 -8.792123e-07 0.000000e+00 1.483710e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 752 763 + NE_Lyso_96 CA_Lyso_98 1 0.000000e+00 3.741830e-06 ; 0.352986 -3.741830e-06 0.000000e+00 1.290724e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 764 + NE_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.695611e-06 ; 0.352620 -3.695611e-06 0.000000e+00 1.892594e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 765 + NE_Lyso_96 C_Lyso_98 1 0.000000e+00 1.511570e-06 ; 0.327305 -1.511570e-06 0.000000e+00 1.462432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 766 + NE_Lyso_96 O_Lyso_98 1 0.000000e+00 5.607104e-07 ; 0.301343 -5.607104e-07 0.000000e+00 4.333357e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 767 + NE_Lyso_96 CA_Lyso_99 1 0.000000e+00 8.543446e-06 ; 0.378126 -8.543446e-06 0.000000e+00 3.325787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 769 + NE_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.270532e-06 ; 0.349048 -3.270532e-06 0.000000e+00 5.071905e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 770 + NE_Lyso_96 CD_Lyso_100 1 0.000000e+00 2.896913e-06 ; 0.345537 -2.896913e-06 0.000000e+00 2.080380e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 778 + CZ_Lyso_96 C_Lyso_96 1 0.000000e+00 9.823469e-07 ; 0.315759 -9.823469e-07 0.000000e+00 9.350278e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 756 + CZ_Lyso_96 O_Lyso_96 1 0.000000e+00 9.942635e-07 ; 0.316076 -9.942635e-07 0.000000e+00 5.414297e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 757 + CZ_Lyso_96 N_Lyso_97 1 0.000000e+00 1.808522e-06 ; 0.332234 -1.808522e-06 0.000000e+00 5.303170e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 753 758 + CZ_Lyso_96 CA_Lyso_97 1 0.000000e+00 5.330140e-06 ; 0.363548 -5.330140e-06 0.000000e+00 9.753992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 759 + CZ_Lyso_96 CB_Lyso_97 1 0.000000e+00 5.332516e-06 ; 0.363561 -5.332516e-06 0.000000e+00 3.335810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 760 + CZ_Lyso_96 C_Lyso_97 1 0.000000e+00 2.967847e-06 ; 0.346234 -2.967847e-06 0.000000e+00 3.650985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 761 + CZ_Lyso_96 O_Lyso_97 1 0.000000e+00 9.161707e-07 ; 0.313929 -9.161707e-07 0.000000e+00 1.121997e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 762 + CZ_Lyso_96 CA_Lyso_98 1 0.000000e+00 6.316068e-06 ; 0.368726 -6.316068e-06 0.000000e+00 1.370623e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 764 + CZ_Lyso_96 CB_Lyso_98 1 0.000000e+00 4.928357e-06 ; 0.361181 -4.928357e-06 0.000000e+00 1.958172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 765 + CZ_Lyso_96 C_Lyso_98 1 0.000000e+00 2.624840e-06 ; 0.342709 -2.624840e-06 0.000000e+00 1.539410e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 766 + CZ_Lyso_96 O_Lyso_98 1 0.000000e+00 9.491544e-07 ; 0.314856 -9.491544e-07 0.000000e+00 3.789202e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 767 + CZ_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.572417e-05 ; 0.397845 -1.572417e-05 0.000000e+00 5.500288e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 769 + CZ_Lyso_96 CB_Lyso_99 1 0.000000e+00 2.822452e-06 ; 0.344788 -2.822452e-06 0.000000e+00 6.317942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 770 + CZ_Lyso_96 CB_Lyso_100 1 0.000000e+00 1.353440e-05 ; 0.392904 -1.353440e-05 0.000000e+00 1.835170e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 775 + CZ_Lyso_96 CG1_Lyso_100 1 0.000000e+00 6.898567e-06 ; 0.371447 -6.898567e-06 0.000000e+00 2.581713e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 753 776 + CZ_Lyso_96 CG2_Lyso_100 1 0.000000e+00 4.882244e-06 ; 0.360898 -4.882244e-06 0.000000e+00 1.788525e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 777 + CZ_Lyso_96 CD_Lyso_100 1 0.000000e+00 5.561319e-06 ; 0.364836 -5.561319e-06 0.000000e+00 4.578875e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 778 + NH1_Lyso_96 C_Lyso_96 1 0.000000e+00 6.218406e-07 ; 0.303953 -6.218406e-07 0.000000e+00 7.051692e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 754 756 + NH1_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.684001e-06 ; 0.359654 -4.684001e-06 0.000000e+00 1.068145e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 759 + NH1_Lyso_96 CB_Lyso_97 1 0.000000e+00 2.884883e-06 ; 0.345417 -2.884883e-06 0.000000e+00 2.021535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 760 + NH1_Lyso_96 C_Lyso_97 1 0.000000e+00 1.546911e-06 ; 0.327936 -1.546911e-06 0.000000e+00 1.704742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 754 761 + NH1_Lyso_96 O_Lyso_97 1 0.000000e+00 7.362699e-07 ; 0.308262 -7.362699e-07 0.000000e+00 6.047500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 754 762 + NH1_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.998899e-06 ; 0.361609 -4.998899e-06 0.000000e+00 1.267436e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 764 + NH1_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.197197e-06 ; 0.348389 -3.197197e-06 0.000000e+00 1.144705e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 765 + NH1_Lyso_96 O_Lyso_98 1 0.000000e+00 5.149030e-07 ; 0.299211 -5.149030e-07 0.000000e+00 2.320765e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 754 767 + NH1_Lyso_96 CA_Lyso_99 1 0.000000e+00 5.406521e-06 ; 0.363979 -5.406521e-06 0.000000e+00 7.186700e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 769 + NH1_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.227583e-06 ; 0.348663 -3.227583e-06 0.000000e+00 4.578057e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 770 + NH1_Lyso_96 CB_Lyso_100 1 0.000000e+00 8.011876e-06 ; 0.376107 -8.011876e-06 0.000000e+00 2.101372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 775 + NH1_Lyso_96 CG1_Lyso_100 1 0.000000e+00 4.073503e-06 ; 0.355493 -4.073503e-06 0.000000e+00 2.922873e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 754 776 + NH1_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.858111e-06 ; 0.345149 -2.858111e-06 0.000000e+00 1.896480e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 777 + NH1_Lyso_96 CD_Lyso_100 1 0.000000e+00 3.226735e-06 ; 0.348656 -3.226735e-06 0.000000e+00 4.568807e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 778 + NH1_Lyso_96 ND2_Lyso_101 1 0.000000e+00 1.523504e-06 ; 0.327519 -1.523504e-06 0.000000e+00 1.544880e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 754 786 + NH2_Lyso_96 C_Lyso_96 1 0.000000e+00 6.218406e-07 ; 0.303953 -6.218406e-07 0.000000e+00 7.051692e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 755 756 + NH2_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.684001e-06 ; 0.359654 -4.684001e-06 0.000000e+00 1.068145e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 759 + NH2_Lyso_96 CB_Lyso_97 1 0.000000e+00 2.884883e-06 ; 0.345417 -2.884883e-06 0.000000e+00 2.021535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 760 + NH2_Lyso_96 C_Lyso_97 1 0.000000e+00 1.546911e-06 ; 0.327936 -1.546911e-06 0.000000e+00 1.704742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 755 761 + NH2_Lyso_96 O_Lyso_97 1 0.000000e+00 7.362699e-07 ; 0.308262 -7.362699e-07 0.000000e+00 6.047500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 755 762 + NH2_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.998899e-06 ; 0.361609 -4.998899e-06 0.000000e+00 1.267436e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 764 + NH2_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.197197e-06 ; 0.348389 -3.197197e-06 0.000000e+00 1.144705e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 765 + NH2_Lyso_96 O_Lyso_98 1 0.000000e+00 5.149030e-07 ; 0.299211 -5.149030e-07 0.000000e+00 2.320765e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 755 767 + NH2_Lyso_96 CA_Lyso_99 1 0.000000e+00 5.406521e-06 ; 0.363979 -5.406521e-06 0.000000e+00 7.186700e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 769 + NH2_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.227583e-06 ; 0.348663 -3.227583e-06 0.000000e+00 4.578057e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 770 + NH2_Lyso_96 CB_Lyso_100 1 0.000000e+00 8.011876e-06 ; 0.376107 -8.011876e-06 0.000000e+00 2.101372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 775 + NH2_Lyso_96 CG1_Lyso_100 1 0.000000e+00 4.073503e-06 ; 0.355493 -4.073503e-06 0.000000e+00 2.922873e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 755 776 + NH2_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.858111e-06 ; 0.345149 -2.858111e-06 0.000000e+00 1.896480e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 777 + NH2_Lyso_96 CD_Lyso_100 1 0.000000e+00 3.226735e-06 ; 0.348656 -3.226735e-06 0.000000e+00 4.568807e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 778 + NH2_Lyso_96 ND2_Lyso_101 1 0.000000e+00 1.523504e-06 ; 0.327519 -1.523504e-06 0.000000e+00 1.544880e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 755 786 C_Lyso_96 O_Lyso_97 1 0.000000e+00 5.198256e-06 ; 0.362790 -5.198256e-06 1.000000e+00 8.697776e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 756 762 C_Lyso_96 N_Lyso_98 1 0.000000e+00 1.271548e-06 ; 0.322622 -1.271548e-06 1.000000e+00 9.219640e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 756 763 C_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.214745e-06 ; 0.356504 -4.214745e-06 9.999813e-01 7.486514e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 756 764 C_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.046390e-05 ; 0.384569 -1.046390e-05 4.581436e-01 1.596742e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 756 765 C_Lyso_96 C_Lyso_98 1 3.070329e-03 1.309868e-05 ; 0.402724 1.799212e-01 9.983473e-01 3.131018e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 756 766 + C_Lyso_96 O_Lyso_98 1 0.000000e+00 4.845038e-07 ; 0.297697 -4.845038e-07 0.000000e+00 2.489301e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 756 767 C_Lyso_96 N_Lyso_99 1 1.432879e-03 2.046091e-06 ; 0.335572 2.508616e-01 1.000000e+00 8.008605e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 756 768 C_Lyso_96 CA_Lyso_99 1 3.743715e-03 1.488696e-05 ; 0.398031 2.353637e-01 1.000000e+00 1.079125e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 756 769 C_Lyso_96 CB_Lyso_99 1 2.891203e-03 8.514304e-06 ; 0.378598 2.454415e-01 9.999612e-01 8.888643e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 756 770 @@ -45446,7 +50870,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_96 CG1_Lyso_100 1 9.563221e-04 6.726011e-07 ; 0.298212 3.399310e-01 9.986733e-01 1.176512e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 757 776 O_Lyso_96 CG2_Lyso_100 1 1.116510e-03 1.743801e-06 ; 0.340622 1.787180e-01 4.489219e-02 5.242500e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 757 777 O_Lyso_96 CD_Lyso_100 1 1.261552e-03 1.212495e-06 ; 0.314144 3.281486e-01 7.960829e-01 1.237445e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 757 778 - O_Lyso_96 C_Lyso_100 1 0.000000e+00 1.246612e-06 ; 0.322090 -1.246612e-06 5.207750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 757 779 O_Lyso_96 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 780 O_Lyso_96 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 785 O_Lyso_96 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 788 @@ -45531,6 +50954,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_97 CA_Lyso_98 1 0.000000e+00 4.661905e-06 ; 0.359512 -4.661905e-06 1.000000e+00 9.999108e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 764 N_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.588706e-06 ; 0.359038 -4.588706e-06 3.112528e-01 1.914146e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 765 N_Lyso_97 C_Lyso_98 1 2.453081e-03 1.237971e-05 ; 0.414158 1.215216e-01 3.556937e-01 3.431810e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 758 766 + N_Lyso_97 O_Lyso_98 1 0.000000e+00 2.044744e-07 ; 0.277047 -2.044744e-07 0.000000e+00 1.453597e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 758 767 N_Lyso_97 N_Lyso_99 1 3.205523e-03 1.040207e-05 ; 0.384772 2.469551e-01 7.433353e-01 6.417827e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 758 768 N_Lyso_97 CA_Lyso_99 1 1.168518e-02 1.233073e-04 ; 0.468337 2.768358e-01 6.774082e-01 3.291102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 769 N_Lyso_97 CB_Lyso_99 1 2.689393e-03 1.932588e-05 ; 0.439286 9.356414e-02 9.362152e-03 1.546902e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 770 @@ -45538,7 +50962,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_97 CA_Lyso_100 1 1.213924e-02 1.385613e-04 ; 0.474506 2.658773e-01 2.401920e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 774 N_Lyso_97 CB_Lyso_100 1 9.237168e-03 6.294485e-05 ; 0.435415 3.388891e-01 9.788494e-01 4.004250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 775 N_Lyso_97 CG1_Lyso_100 1 7.431518e-03 4.303555e-05 ; 0.423765 3.208247e-01 6.914364e-01 8.892350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 758 776 - N_Lyso_97 CG2_Lyso_100 1 0.000000e+00 2.775672e-06 ; 0.344308 -2.775672e-06 1.332627e-03 4.254575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 777 N_Lyso_97 CD_Lyso_100 1 3.736855e-03 1.150245e-05 ; 0.381400 3.035025e-01 4.954408e-01 9.895975e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 778 CA_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.073172e-05 ; 0.430686 -4.073172e-05 9.999853e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 765 CA_Lyso_97 C_Lyso_98 1 0.000000e+00 9.324542e-06 ; 0.380892 -9.324542e-06 9.999931e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 766 @@ -45547,6 +50970,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_97 CA_Lyso_99 1 0.000000e+00 2.814250e-05 ; 0.417619 -2.814250e-05 1.000000e+00 4.592549e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 769 CA_Lyso_97 CB_Lyso_99 1 5.855172e-03 1.117737e-04 ; 0.516972 7.667955e-02 5.712884e-01 1.306311e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 770 CA_Lyso_97 C_Lyso_99 1 9.004168e-03 1.138775e-04 ; 0.482687 1.779874e-01 9.035801e-01 2.941244e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 771 + CA_Lyso_97 O_Lyso_99 1 0.000000e+00 2.753835e-06 ; 0.344082 -2.753835e-06 0.000000e+00 3.874731e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 759 772 CA_Lyso_97 N_Lyso_100 1 4.711513e-03 1.927366e-05 ; 0.399915 2.879364e-01 1.000000e+00 3.923947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 759 773 CA_Lyso_97 CA_Lyso_100 1 7.068428e-03 5.415137e-05 ; 0.443998 2.306621e-01 1.000000e+00 1.181308e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 774 CA_Lyso_97 CB_Lyso_100 1 2.800864e-03 9.135372e-06 ; 0.385099 2.146830e-01 1.000000e+00 1.606571e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 775 @@ -45554,28 +50978,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_97 CG2_Lyso_100 1 8.552137e-03 7.493188e-05 ; 0.454045 2.440185e-01 9.707651e-01 8.868670e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 777 CA_Lyso_97 CD_Lyso_100 1 2.400561e-03 7.219340e-06 ; 0.379925 1.995574e-01 5.922899e-01 1.273030e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 778 CA_Lyso_97 C_Lyso_100 1 1.764938e-02 2.456674e-04 ; 0.490459 3.169943e-01 6.423059e-01 7.358000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 779 + CA_Lyso_97 O_Lyso_100 1 0.000000e+00 4.297380e-06 ; 0.357081 -4.297380e-06 0.000000e+00 1.807425e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 759 780 CA_Lyso_97 N_Lyso_101 1 1.182453e-02 1.033577e-04 ; 0.453865 3.381932e-01 9.658304e-01 8.288750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 759 781 CA_Lyso_97 CA_Lyso_101 1 3.655286e-02 9.869004e-04 ; 0.547720 3.384616e-01 9.708313e-01 7.578600e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 782 CA_Lyso_97 CB_Lyso_101 1 2.479506e-02 4.575751e-04 ; 0.514063 3.358985e-01 9.241105e-01 1.374127e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 759 783 - CA_Lyso_97 CB_Lyso_152 1 0.000000e+00 6.929522e-05 ; 0.450186 -6.929522e-05 9.920875e-04 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 1197 + CA_Lyso_97 ND2_Lyso_101 1 0.000000e+00 1.444656e-05 ; 0.395045 -1.444656e-05 0.000000e+00 2.908815e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 759 786 + CA_Lyso_97 CE_Lyso_102 1 0.000000e+00 2.508186e-05 ; 0.413631 -2.508186e-05 0.000000e+00 2.086880e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 794 CA_Lyso_97 CG2_Lyso_152 1 1.298189e-02 2.459283e-04 ; 0.516311 1.713197e-01 3.893533e-02 4.982000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 1199 - CA_Lyso_97 CE3_Lyso_158 1 0.000000e+00 1.664717e-05 ; 0.399741 -1.664717e-05 2.376500e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1244 CA_Lyso_97 CZ2_Lyso_158 1 1.288835e-02 1.651468e-04 ; 0.483740 2.514573e-01 1.819916e-01 2.115500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1245 CA_Lyso_97 CZ3_Lyso_158 1 1.253086e-02 1.525074e-04 ; 0.479606 2.574014e-01 2.040451e-01 4.656000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1246 CA_Lyso_97 CH2_Lyso_158 1 1.291404e-02 1.253248e-04 ; 0.461845 3.326803e-01 8.686196e-01 4.999250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1247 CB_Lyso_97 CA_Lyso_98 1 0.000000e+00 2.542456e-05 ; 0.414099 -2.542456e-05 1.000000e+00 9.999998e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 764 CB_Lyso_97 CB_Lyso_98 1 0.000000e+00 1.434052e-05 ; 0.394803 -1.434052e-05 5.410357e-01 2.771191e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 765 - CB_Lyso_97 C_Lyso_98 1 0.000000e+00 4.795878e-06 ; 0.360362 -4.795878e-06 1.225420e-03 5.064796e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 766 + CB_Lyso_97 C_Lyso_98 1 0.000000e+00 4.678872e-06 ; 0.359621 -4.678872e-06 1.225420e-03 5.064796e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 766 + CB_Lyso_97 O_Lyso_98 1 0.000000e+00 1.476626e-06 ; 0.326667 -1.476626e-06 0.000000e+00 2.331646e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 767 + CB_Lyso_97 N_Lyso_99 1 0.000000e+00 2.576197e-06 ; 0.342175 -2.576197e-06 0.000000e+00 1.411134e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 760 768 + CB_Lyso_97 CA_Lyso_99 1 0.000000e+00 2.092929e-05 ; 0.407439 -2.092929e-05 0.000000e+00 1.516284e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 769 + CB_Lyso_97 CB_Lyso_99 1 0.000000e+00 7.682013e-06 ; 0.374791 -7.682013e-06 0.000000e+00 7.313659e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 770 + CB_Lyso_97 C_Lyso_99 1 0.000000e+00 2.765243e-06 ; 0.344200 -2.765243e-06 0.000000e+00 2.654864e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 771 + CB_Lyso_97 O_Lyso_99 1 0.000000e+00 2.719521e-06 ; 0.343722 -2.719521e-06 0.000000e+00 3.889930e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 772 + CB_Lyso_97 N_Lyso_100 1 0.000000e+00 3.134527e-06 ; 0.347814 -3.134527e-06 0.000000e+00 3.666785e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 760 773 CB_Lyso_97 CA_Lyso_100 1 0.000000e+00 7.817173e-05 ; 0.454731 -7.817173e-05 3.297096e-02 1.372544e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 774 CB_Lyso_97 CB_Lyso_100 1 1.170558e-02 1.615059e-04 ; 0.489740 2.120984e-01 8.979756e-01 1.516227e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 775 CB_Lyso_97 CG1_Lyso_100 1 4.273880e-03 5.453145e-05 ; 0.483397 8.374090e-02 8.337850e-02 1.664308e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 776 CB_Lyso_97 CG2_Lyso_100 1 0.000000e+00 1.571306e-04 ; 0.481972 -1.571306e-04 8.774192e-03 8.419535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 777 CB_Lyso_97 CD_Lyso_100 1 4.925044e-03 3.956155e-05 ; 0.447518 1.532805e-01 2.561008e-01 1.341066e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 778 - CB_Lyso_97 CB_Lyso_101 1 0.000000e+00 1.817038e-05 ; 0.402668 -1.817038e-05 5.309500e-05 2.319652e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 783 - CB_Lyso_97 CB_Lyso_152 1 0.000000e+00 2.438740e-05 ; 0.412665 -2.438740e-05 1.204722e-03 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 1197 + CB_Lyso_97 O_Lyso_100 1 0.000000e+00 1.579357e-06 ; 0.328504 -1.579357e-06 0.000000e+00 1.999910e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 780 + CB_Lyso_97 CA_Lyso_101 1 0.000000e+00 2.392261e-05 ; 0.412003 -2.392261e-05 0.000000e+00 1.516133e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 782 + CB_Lyso_97 CB_Lyso_101 1 0.000000e+00 1.235822e-05 ; 0.389939 -1.235822e-05 5.309500e-05 2.319652e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 783 + CB_Lyso_97 CG_Lyso_101 1 0.000000e+00 5.246988e-06 ; 0.363072 -5.246988e-06 0.000000e+00 2.963337e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 784 + CB_Lyso_97 OD1_Lyso_101 1 0.000000e+00 1.688795e-06 ; 0.330343 -1.688795e-06 0.000000e+00 3.219310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 785 + CB_Lyso_97 ND2_Lyso_101 1 0.000000e+00 5.665812e-06 ; 0.365403 -5.665812e-06 0.000000e+00 5.310870e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 760 786 + CB_Lyso_97 CE_Lyso_102 1 0.000000e+00 9.437663e-06 ; 0.381275 -9.437663e-06 0.000000e+00 2.735247e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 794 CB_Lyso_97 CG2_Lyso_152 1 7.795794e-03 7.941666e-05 ; 0.465595 1.913150e-01 5.720630e-02 4.996500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 1199 - CB_Lyso_97 CD2_Lyso_158 1 0.000000e+00 5.174006e-06 ; 0.362648 -5.174006e-06 7.750950e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1241 - CB_Lyso_97 NE1_Lyso_158 1 0.000000e+00 4.448205e-06 ; 0.358109 -4.448205e-06 3.072750e-04 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 760 1242 CB_Lyso_97 CE2_Lyso_158 1 6.792783e-03 5.298079e-05 ; 0.445326 2.177294e-01 9.510156e-02 1.650000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1243 CB_Lyso_97 CE3_Lyso_158 1 5.824012e-03 4.020238e-05 ; 0.436353 2.109273e-01 8.343397e-02 8.300000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1244 CB_Lyso_97 CZ2_Lyso_158 1 3.393761e-03 8.514416e-06 ; 0.368620 3.381798e-01 9.655808e-01 2.499250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1245 @@ -45586,6 +51021,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_97 CA_Lyso_99 1 0.000000e+00 5.005407e-06 ; 0.361648 -5.005407e-06 1.000000e+00 7.620836e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 769 C_Lyso_97 CB_Lyso_99 1 0.000000e+00 1.137178e-05 ; 0.387245 -1.137178e-05 2.570999e-01 1.718505e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 770 C_Lyso_97 C_Lyso_99 1 2.939518e-03 1.292836e-05 ; 0.404773 1.670893e-01 9.971110e-01 4.002972e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 771 + C_Lyso_97 O_Lyso_99 1 0.000000e+00 5.296526e-07 ; 0.299916 -5.296526e-07 0.000000e+00 3.512801e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 761 772 C_Lyso_97 N_Lyso_100 1 1.704575e-03 2.623724e-06 ; 0.339795 2.768562e-01 9.999986e-01 4.856462e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 761 773 C_Lyso_97 CA_Lyso_100 1 4.342369e-03 1.739289e-05 ; 0.398511 2.710328e-01 9.999933e-01 5.432302e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 774 C_Lyso_97 CB_Lyso_100 1 3.101603e-03 9.608249e-06 ; 0.381806 2.503042e-01 1.000000e+00 8.094960e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 775 @@ -45596,11 +51032,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_97 N_Lyso_101 1 3.045713e-03 6.820888e-06 ; 0.361708 3.399986e-01 9.999736e-01 3.800000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 761 781 C_Lyso_97 CA_Lyso_101 1 1.036437e-02 7.898579e-05 ; 0.443610 3.399986e-01 9.999727e-01 9.512500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 782 C_Lyso_97 CB_Lyso_101 1 5.433100e-03 2.170483e-05 ; 0.398338 3.400000e-01 1.000000e+00 3.851525e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 761 783 - C_Lyso_97 CG1_Lyso_149 1 0.000000e+00 1.087414e-05 ; 0.385804 -1.087414e-05 2.900000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1176 - C_Lyso_97 CG2_Lyso_149 1 0.000000e+00 1.087414e-05 ; 0.385804 -1.087414e-05 2.900000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1177 - C_Lyso_97 CB_Lyso_152 1 0.000000e+00 1.418775e-05 ; 0.394451 -1.418775e-05 8.153575e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 1197 C_Lyso_97 CG2_Lyso_152 1 2.396870e-03 1.881290e-05 ; 0.445795 7.634369e-02 6.260825e-03 3.610000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1199 - C_Lyso_97 CZ3_Lyso_158 1 0.000000e+00 5.789289e-06 ; 0.366060 -5.789289e-06 4.675000e-07 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 1246 C_Lyso_97 CH2_Lyso_158 1 1.853028e-03 1.220690e-05 ; 0.432966 7.032321e-02 5.575947e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 1247 O_Lyso_97 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 762 O_Lyso_97 CB_Lyso_98 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.992678e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 765 @@ -45608,7 +51040,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 O_Lyso_98 1 0.000000e+00 2.680885e-06 ; 0.343313 -2.680885e-06 9.999700e-01 8.695021e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 767 O_Lyso_97 N_Lyso_99 1 0.000000e+00 2.190984e-06 ; 0.337588 -2.190984e-06 9.999844e-01 6.095455e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 762 768 O_Lyso_97 CA_Lyso_99 1 0.000000e+00 4.511081e-06 ; 0.358528 -4.511081e-06 9.999998e-01 4.722723e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 762 769 - O_Lyso_97 CB_Lyso_99 1 0.000000e+00 2.516393e-06 ; 0.341506 -2.516393e-06 5.459750e-05 1.652074e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 770 + O_Lyso_97 CB_Lyso_99 1 0.000000e+00 1.763989e-06 ; 0.331544 -1.763989e-06 5.459750e-05 1.652074e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 770 O_Lyso_97 C_Lyso_99 1 1.532136e-03 3.073187e-06 ; 0.355126 1.909613e-01 9.827527e-01 2.492217e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 771 O_Lyso_97 O_Lyso_99 1 2.363859e-03 1.474374e-05 ; 0.429040 9.474918e-02 5.831200e-01 9.417632e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 772 O_Lyso_97 N_Lyso_100 1 5.240324e-04 2.614710e-07 ; 0.281629 2.625626e-01 1.000000e+00 6.393992e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 762 773 @@ -45623,9 +51055,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 CA_Lyso_101 1 1.990973e-03 2.914687e-06 ; 0.336967 3.400000e-01 1.000000e+00 2.047325e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 762 782 O_Lyso_97 CB_Lyso_101 1 1.032741e-03 7.842311e-07 ; 0.302048 3.400000e-01 9.999999e-01 3.651225e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 762 783 O_Lyso_97 CG_Lyso_101 1 2.392297e-03 9.373097e-06 ; 0.397050 1.526466e-01 2.718273e-02 3.040175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 784 - O_Lyso_97 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 785 - O_Lyso_97 ND2_Lyso_101 1 0.000000e+00 9.144018e-07 ; 0.313878 -9.144018e-07 7.188850e-04 6.307175e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 762 786 - O_Lyso_97 C_Lyso_101 1 0.000000e+00 1.397267e-06 ; 0.325167 -1.397267e-06 1.581250e-05 2.684500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 787 + O_Lyso_97 OD1_Lyso_101 1 0.000000e+00 3.163479e-06 ; 0.348081 -3.163479e-06 0.000000e+00 2.058082e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 785 O_Lyso_97 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 788 O_Lyso_97 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 796 O_Lyso_97 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 803 @@ -45688,8 +51118,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1152 O_Lyso_97 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1161 O_Lyso_97 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1172 - O_Lyso_97 CG1_Lyso_149 1 0.000000e+00 2.841948e-06 ; 0.344986 -2.841948e-06 4.275000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 1176 - O_Lyso_97 CG2_Lyso_149 1 0.000000e+00 2.841948e-06 ; 0.344986 -2.841948e-06 4.275000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 1177 O_Lyso_97 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1179 O_Lyso_97 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1187 O_Lyso_97 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1194 @@ -45710,32 +51138,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_98 CA_Lyso_99 1 0.000000e+00 5.328527e-06 ; 0.363539 -5.328527e-06 1.000000e+00 9.999250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 769 N_Lyso_98 CB_Lyso_99 1 0.000000e+00 5.801941e-06 ; 0.366126 -5.801941e-06 1.960554e-01 2.150487e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 770 N_Lyso_98 C_Lyso_99 1 2.135884e-03 1.087389e-05 ; 0.414764 1.048843e-01 3.181527e-01 4.227859e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 763 771 + N_Lyso_98 O_Lyso_99 1 0.000000e+00 2.373413e-07 ; 0.280510 -2.373413e-07 0.000000e+00 2.108646e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 763 772 N_Lyso_98 N_Lyso_100 1 3.353234e-03 1.119701e-05 ; 0.386610 2.510532e-01 6.747252e-01 5.383720e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 763 773 N_Lyso_98 CA_Lyso_100 1 1.241451e-02 1.312983e-04 ; 0.468513 2.934539e-01 6.520148e-01 2.300760e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 774 N_Lyso_98 CB_Lyso_100 1 1.058217e-02 1.130759e-04 ; 0.469317 2.475823e-01 4.031070e-01 3.438600e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 775 - N_Lyso_98 CG2_Lyso_100 1 0.000000e+00 4.587609e-06 ; 0.359031 -4.587609e-06 3.196750e-05 2.603742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 777 + N_Lyso_98 CG1_Lyso_100 1 0.000000e+00 1.209237e-06 ; 0.321274 -1.209237e-06 0.000000e+00 6.071515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 763 776 + N_Lyso_98 CG2_Lyso_100 1 0.000000e+00 2.990991e-06 ; 0.346459 -2.990991e-06 3.196750e-05 2.603742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 777 + N_Lyso_98 CD_Lyso_100 1 0.000000e+00 2.780676e-06 ; 0.344360 -2.780676e-06 0.000000e+00 1.576645e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 778 N_Lyso_98 N_Lyso_101 1 2.134273e-03 8.526490e-06 ; 0.398340 1.335579e-01 1.882647e-02 5.675000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 763 781 N_Lyso_98 CA_Lyso_101 1 1.191730e-02 1.369176e-04 ; 0.475022 2.593202e-01 2.117196e-01 1.110900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 782 N_Lyso_98 CB_Lyso_101 1 7.941328e-03 4.730085e-05 ; 0.425758 3.333169e-01 8.793249e-01 4.581275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 763 783 N_Lyso_98 CB_Lyso_152 1 1.014821e-02 1.049263e-04 ; 0.466748 2.453771e-01 1.618972e-01 2.482500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 1197 - N_Lyso_98 OG1_Lyso_152 1 0.000000e+00 7.520352e-07 ; 0.308807 -7.520352e-07 5.969325e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 763 1198 N_Lyso_98 CG2_Lyso_152 1 6.232668e-03 3.226864e-05 ; 0.415928 3.009589e-01 4.717750e-01 2.499500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 1199 - N_Lyso_98 CH2_Lyso_158 1 0.000000e+00 1.525930e-06 ; 0.327563 -1.525930e-06 1.333917e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 763 1247 CA_Lyso_98 CB_Lyso_99 1 0.000000e+00 4.235253e-05 ; 0.432089 -4.235253e-05 9.999826e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 770 CA_Lyso_98 C_Lyso_99 1 0.000000e+00 9.520793e-06 ; 0.381554 -9.520793e-06 9.999963e-01 9.999996e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 771 CA_Lyso_98 O_Lyso_99 1 0.000000e+00 5.177546e-05 ; 0.439383 -5.177546e-05 1.019634e-01 6.768527e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 772 CA_Lyso_98 N_Lyso_100 1 0.000000e+00 5.545862e-06 ; 0.364752 -5.545862e-06 1.000000e+00 4.294800e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 773 CA_Lyso_98 CA_Lyso_100 1 0.000000e+00 2.825985e-05 ; 0.417764 -2.825985e-05 9.999972e-01 4.132208e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 774 CA_Lyso_98 CB_Lyso_100 1 6.957005e-03 1.567895e-04 ; 0.531475 7.717338e-02 9.968366e-01 2.257814e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 775 - CA_Lyso_98 CG1_Lyso_100 1 0.000000e+00 3.701372e-05 ; 0.427265 -3.701372e-05 4.011125e-04 1.867597e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 776 - CA_Lyso_98 CG2_Lyso_100 1 0.000000e+00 2.041689e-05 ; 0.406599 -2.041689e-05 8.754475e-04 7.001383e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 777 + CA_Lyso_98 CG1_Lyso_100 1 0.000000e+00 3.079555e-05 ; 0.420766 -3.079555e-05 4.011125e-04 1.867597e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 776 + CA_Lyso_98 CG2_Lyso_100 1 0.000000e+00 1.860900e-05 ; 0.403469 -1.860900e-05 8.754475e-04 7.001383e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 777 + CA_Lyso_98 CD_Lyso_100 1 0.000000e+00 1.710951e-05 ; 0.400654 -1.710951e-05 0.000000e+00 6.591416e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 778 CA_Lyso_98 C_Lyso_100 1 9.199708e-03 1.199881e-04 ; 0.485170 1.763397e-01 8.265657e-01 2.777230e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 779 + CA_Lyso_98 O_Lyso_100 1 0.000000e+00 2.730759e-06 ; 0.343840 -2.730759e-06 0.000000e+00 3.726393e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 780 CA_Lyso_98 N_Lyso_101 1 4.955433e-03 2.164050e-05 ; 0.404294 2.836847e-01 1.000000e+00 4.258480e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 781 CA_Lyso_98 CA_Lyso_101 1 7.454855e-03 6.096670e-05 ; 0.448858 2.278903e-01 9.999760e-01 1.245997e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 782 CA_Lyso_98 CB_Lyso_101 1 2.711723e-03 7.698143e-06 ; 0.376291 2.388056e-01 1.000000e+00 1.009969e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 783 CA_Lyso_98 CG_Lyso_101 1 1.236194e-02 1.375659e-04 ; 0.472502 2.777171e-01 8.430389e-01 4.026922e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 784 + CA_Lyso_98 OD1_Lyso_101 1 0.000000e+00 4.734501e-06 ; 0.359975 -4.734501e-06 0.000000e+00 3.598245e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 785 CA_Lyso_98 ND2_Lyso_101 1 1.056792e-02 1.308931e-04 ; 0.481010 2.133057e-01 4.237680e-01 6.990985e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 764 786 CA_Lyso_98 C_Lyso_101 1 1.614937e-02 2.363291e-04 ; 0.494569 2.758887e-01 2.912218e-01 1.071495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 787 + CA_Lyso_98 O_Lyso_101 1 0.000000e+00 4.354541e-06 ; 0.357475 -4.354541e-06 0.000000e+00 1.977715e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 788 CA_Lyso_98 N_Lyso_102 1 1.271864e-02 1.281935e-04 ; 0.464769 3.154683e-01 6.237192e-01 8.399500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 789 CA_Lyso_98 CA_Lyso_102 1 3.879185e-02 1.206961e-03 ; 0.560823 3.116936e-01 5.800211e-01 9.636325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 790 CA_Lyso_98 CB_Lyso_102 1 2.488269e-02 5.387411e-04 ; 0.527935 2.873126e-01 3.628212e-01 1.216117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 791 @@ -45756,18 +51189,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_98 N_Lyso_153 1 9.324770e-03 9.951513e-05 ; 0.469219 2.184375e-01 9.640633e-02 1.780250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 1202 CA_Lyso_98 CA_Lyso_153 1 3.049940e-02 7.156265e-04 ; 0.535056 3.249646e-01 7.487720e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 1203 CA_Lyso_98 CB_Lyso_153 1 1.849809e-02 2.838436e-04 ; 0.498493 3.013802e-01 4.756153e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 1204 - CA_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 1.402864e-05 ; 0.394080 -1.402864e-05 8.830550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1246 - CA_Lyso_98 CE1_Lyso_161 1 0.000000e+00 1.522625e-05 ; 0.396780 -1.522625e-05 4.844725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1269 - CA_Lyso_98 CE2_Lyso_161 1 0.000000e+00 1.522625e-05 ; 0.396780 -1.522625e-05 4.844725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1270 CB_Lyso_98 CA_Lyso_99 1 0.000000e+00 2.664890e-05 ; 0.415725 -2.664890e-05 9.999797e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 769 CB_Lyso_98 CB_Lyso_99 1 0.000000e+00 1.481855e-05 ; 0.395883 -1.481855e-05 4.874557e-01 2.797058e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 770 - CB_Lyso_98 C_Lyso_99 1 0.000000e+00 5.342103e-06 ; 0.363616 -5.342103e-06 5.404575e-04 4.748342e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 771 + CB_Lyso_98 C_Lyso_99 1 0.000000e+00 4.633747e-06 ; 0.359331 -4.633747e-06 5.404575e-04 4.748342e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 771 + CB_Lyso_98 O_Lyso_99 1 0.000000e+00 1.526826e-06 ; 0.327579 -1.526826e-06 0.000000e+00 2.328294e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 772 + CB_Lyso_98 N_Lyso_100 1 0.000000e+00 2.489259e-06 ; 0.341198 -2.489259e-06 0.000000e+00 1.190558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 773 + CB_Lyso_98 CA_Lyso_100 1 0.000000e+00 1.963267e-05 ; 0.405274 -1.963267e-05 0.000000e+00 1.239833e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 774 + CB_Lyso_98 CB_Lyso_100 1 0.000000e+00 2.203343e-05 ; 0.409189 -2.203343e-05 0.000000e+00 1.059066e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 775 + CB_Lyso_98 CG1_Lyso_100 1 0.000000e+00 1.672041e-05 ; 0.399887 -1.672041e-05 0.000000e+00 1.017860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 776 + CB_Lyso_98 CG2_Lyso_100 1 0.000000e+00 1.270618e-05 ; 0.390842 -1.270618e-05 0.000000e+00 3.826222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 777 + CB_Lyso_98 CD_Lyso_100 1 0.000000e+00 8.996720e-06 ; 0.379758 -8.996720e-06 0.000000e+00 5.197155e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 778 + CB_Lyso_98 C_Lyso_100 1 0.000000e+00 2.599871e-06 ; 0.342436 -2.599871e-06 0.000000e+00 2.287915e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 779 + CB_Lyso_98 O_Lyso_100 1 0.000000e+00 2.179386e-06 ; 0.337438 -2.179386e-06 0.000000e+00 3.668909e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 780 + CB_Lyso_98 N_Lyso_101 1 0.000000e+00 3.131640e-06 ; 0.347788 -3.131640e-06 0.000000e+00 3.641622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 781 CB_Lyso_98 CA_Lyso_101 1 0.000000e+00 1.070151e-04 ; 0.466789 -1.070151e-04 1.707376e-02 1.279536e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 782 CB_Lyso_98 CB_Lyso_101 1 9.619747e-03 1.103881e-04 ; 0.474927 2.095777e-01 6.022886e-01 1.067504e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 783 - CB_Lyso_98 ND2_Lyso_101 1 0.000000e+00 1.206647e-05 ; 0.389163 -1.206647e-05 2.699500e-05 9.501587e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 765 786 + CB_Lyso_98 CG_Lyso_101 1 0.000000e+00 2.165372e-06 ; 0.337257 -2.165372e-06 0.000000e+00 6.818057e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 784 + CB_Lyso_98 OD1_Lyso_101 1 0.000000e+00 1.809944e-06 ; 0.332255 -1.809944e-06 0.000000e+00 5.453057e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 785 + CB_Lyso_98 ND2_Lyso_101 1 0.000000e+00 9.194673e-06 ; 0.380447 -9.194673e-06 2.699500e-05 9.501587e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 765 786 + CB_Lyso_98 C_Lyso_101 1 0.000000e+00 4.799222e-06 ; 0.360383 -4.799222e-06 0.000000e+00 1.594342e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 787 + CB_Lyso_98 O_Lyso_101 1 0.000000e+00 1.615299e-06 ; 0.329120 -1.615299e-06 0.000000e+00 2.338372e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 788 + CB_Lyso_98 CB_Lyso_102 1 0.000000e+00 1.174009e-05 ; 0.388275 -1.174009e-05 0.000000e+00 1.632907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 791 CB_Lyso_98 CG_Lyso_102 1 5.344344e-03 7.488231e-05 ; 0.490999 9.535633e-02 2.228872e-02 3.557910e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 792 CB_Lyso_98 CE_Lyso_102 1 0.000000e+00 4.645960e-05 ; 0.435435 -4.645960e-05 1.885301e-02 6.572662e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 794 - CB_Lyso_98 N_Lyso_149 1 0.000000e+00 4.305671e-06 ; 0.357139 -4.305671e-06 3.465750e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1173 CB_Lyso_98 CA_Lyso_149 1 9.216800e-03 6.247447e-05 ; 0.435031 3.399365e-01 9.987792e-01 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1174 CB_Lyso_98 CB_Lyso_149 1 1.101266e-02 8.923054e-05 ; 0.448164 3.397901e-01 9.959700e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1175 CB_Lyso_98 CG1_Lyso_149 1 3.322181e-03 8.117856e-06 ; 0.367003 3.398953e-01 9.979879e-01 2.498500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1176 @@ -45775,8 +51219,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_98 C_Lyso_149 1 7.652047e-03 4.493444e-05 ; 0.424750 3.257737e-01 7.605206e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1178 CB_Lyso_98 O_Lyso_149 1 2.209355e-03 3.618117e-06 ; 0.343323 3.372782e-01 9.489740e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 1179 CB_Lyso_98 CA_Lyso_150 1 6.907880e-03 1.364351e-04 ; 0.519912 8.743865e-02 7.750895e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1181 - CB_Lyso_98 CD_Lyso_150 1 0.000000e+00 1.006931e-05 ; 0.383339 -1.006931e-05 4.693125e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1185 - CB_Lyso_98 N_Lyso_152 1 0.000000e+00 4.626846e-06 ; 0.359286 -4.626846e-06 1.611000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1195 CB_Lyso_98 CA_Lyso_152 1 1.114704e-02 9.151740e-05 ; 0.449149 3.394341e-01 9.891690e-01 2.496500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1196 CB_Lyso_98 CB_Lyso_152 1 3.231804e-03 7.679859e-06 ; 0.365301 3.399983e-01 9.999665e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1197 CB_Lyso_98 OG1_Lyso_152 1 1.207891e-03 1.462850e-06 ; 0.326484 2.493421e-01 1.747328e-01 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 765 1198 @@ -45786,19 +51228,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_98 N_Lyso_153 1 2.965861e-03 6.511608e-06 ; 0.360515 3.377174e-01 9.570274e-01 2.501000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1202 CB_Lyso_98 CA_Lyso_153 1 5.489136e-03 2.217496e-05 ; 0.399080 3.396918e-01 9.940875e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1203 CB_Lyso_98 CB_Lyso_153 1 3.772510e-03 1.055155e-05 ; 0.375360 3.371977e-01 9.475049e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1204 - CB_Lyso_98 C_Lyso_153 1 0.000000e+00 5.848075e-06 ; 0.366368 -5.848075e-06 3.048600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1205 - CB_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 8.201194e-06 ; 0.376840 -8.201194e-06 1.173250e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1246 - CB_Lyso_98 CH2_Lyso_158 1 0.000000e+00 9.229107e-06 ; 0.380566 -9.229107e-06 2.827500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1247 - CB_Lyso_98 CE1_Lyso_161 1 0.000000e+00 5.491682e-06 ; 0.364453 -5.491682e-06 4.993050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1269 - CB_Lyso_98 CE2_Lyso_161 1 0.000000e+00 5.491682e-06 ; 0.364453 -5.491682e-06 4.993050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1270 C_Lyso_98 O_Lyso_99 1 0.000000e+00 5.892629e-06 ; 0.366600 -5.892629e-06 9.999538e-01 8.648242e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 772 C_Lyso_98 N_Lyso_100 1 0.000000e+00 1.469351e-06 ; 0.326533 -1.469351e-06 9.999909e-01 9.202276e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 773 C_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.055644e-06 ; 0.361950 -5.055644e-06 9.999981e-01 7.358307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 774 C_Lyso_98 CB_Lyso_100 1 0.000000e+00 2.261697e-05 ; 0.410081 -2.261697e-05 9.411822e-01 2.638686e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 775 + C_Lyso_98 CG1_Lyso_100 1 0.000000e+00 6.127511e-06 ; 0.367796 -6.127511e-06 0.000000e+00 1.975769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 766 776 + C_Lyso_98 CG2_Lyso_100 1 0.000000e+00 3.821646e-06 ; 0.353607 -3.821646e-06 0.000000e+00 7.947518e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 777 + C_Lyso_98 CD_Lyso_100 1 0.000000e+00 3.066121e-06 ; 0.347176 -3.066121e-06 0.000000e+00 4.051477e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 778 C_Lyso_98 C_Lyso_100 1 3.066448e-03 1.432559e-05 ; 0.408865 1.640962e-01 9.761044e-01 4.150965e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 766 779 + C_Lyso_98 O_Lyso_100 1 0.000000e+00 5.255154e-07 ; 0.299720 -5.255154e-07 0.000000e+00 3.412946e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 780 C_Lyso_98 N_Lyso_101 1 1.787343e-03 2.938062e-06 ; 0.343539 2.718285e-01 9.999811e-01 5.349690e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 781 C_Lyso_98 CA_Lyso_101 1 4.347049e-03 1.823283e-05 ; 0.401584 2.591045e-01 9.999913e-01 6.833872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 782 C_Lyso_98 CB_Lyso_101 1 2.696284e-03 6.691997e-06 ; 0.367958 2.715910e-01 1.000000e+00 5.374295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 766 783 + C_Lyso_98 OD1_Lyso_101 1 0.000000e+00 8.447658e-07 ; 0.311813 -8.447658e-07 0.000000e+00 1.659087e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 785 + C_Lyso_98 ND2_Lyso_101 1 0.000000e+00 2.961742e-06 ; 0.346175 -2.961742e-06 0.000000e+00 3.607795e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 766 786 C_Lyso_98 C_Lyso_101 1 7.701835e-03 4.815851e-05 ; 0.429220 3.079324e-01 5.395254e-01 3.467650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 766 787 C_Lyso_98 N_Lyso_102 1 3.805896e-03 1.068075e-05 ; 0.375570 3.390408e-01 9.817119e-01 6.779000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 789 C_Lyso_98 CA_Lyso_102 1 1.332062e-02 1.312202e-04 ; 0.462998 3.380557e-01 9.632779e-01 4.193500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 790 @@ -45810,7 +51253,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_98 CB_Lyso_149 1 1.496689e-02 1.852588e-04 ; 0.480959 3.022904e-01 4.840180e-01 1.363000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 1175 C_Lyso_98 CG1_Lyso_149 1 4.542565e-03 1.522973e-05 ; 0.386870 3.387273e-01 9.758070e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1176 C_Lyso_98 CG2_Lyso_149 1 4.542565e-03 1.522973e-05 ; 0.386870 3.387273e-01 9.758070e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1177 - C_Lyso_98 CB_Lyso_153 1 0.000000e+00 5.614586e-06 ; 0.365126 -5.614586e-06 4.211875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1204 O_Lyso_98 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 767 767 O_Lyso_98 CB_Lyso_99 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999970e-01 9.991634e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 770 O_Lyso_98 C_Lyso_99 1 0.000000e+00 5.535117e-07 ; 0.301019 -5.535117e-07 1.000000e+00 9.852643e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 771 @@ -45818,6 +51260,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_98 N_Lyso_100 1 0.000000e+00 2.475011e-06 ; 0.341034 -2.475011e-06 9.989215e-01 5.851834e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 773 O_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.267624e-06 ; 0.363191 -5.267624e-06 9.906115e-01 4.383033e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 767 774 O_Lyso_98 CB_Lyso_100 1 0.000000e+00 6.126078e-05 ; 0.445586 -6.126078e-05 2.644903e-02 2.225136e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 767 775 + O_Lyso_98 CG1_Lyso_100 1 0.000000e+00 4.243504e-06 ; 0.356706 -4.243504e-06 0.000000e+00 1.913978e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 767 776 + O_Lyso_98 CG2_Lyso_100 1 0.000000e+00 3.024321e-06 ; 0.346779 -3.024321e-06 0.000000e+00 9.250603e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 777 + O_Lyso_98 CD_Lyso_100 1 0.000000e+00 2.404960e-06 ; 0.340219 -2.404960e-06 0.000000e+00 6.810493e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 778 O_Lyso_98 C_Lyso_100 1 1.694591e-03 3.898268e-06 ; 0.363330 1.841613e-01 8.541828e-01 2.468995e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 779 O_Lyso_98 O_Lyso_100 1 1.876268e-03 1.212309e-05 ; 0.431572 7.259661e-02 3.347259e-01 8.279450e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 780 O_Lyso_98 N_Lyso_101 1 6.326893e-04 3.766021e-07 ; 0.290034 2.657286e-01 9.970556e-01 5.998367e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 781 @@ -45825,6 +51270,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_98 CB_Lyso_101 1 7.578560e-04 5.715213e-07 ; 0.301699 2.512355e-01 9.999685e-01 7.950937e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 767 783 O_Lyso_98 CG_Lyso_101 1 3.087645e-03 1.129366e-05 ; 0.392526 2.110377e-01 1.777836e-01 3.063767e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 784 O_Lyso_98 OD1_Lyso_101 1 3.577979e-03 2.297894e-05 ; 0.431137 1.392790e-01 2.071049e-01 1.419841e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 785 + O_Lyso_98 ND2_Lyso_101 1 0.000000e+00 9.925854e-07 ; 0.316032 -9.925854e-07 0.000000e+00 5.362445e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 767 786 O_Lyso_98 C_Lyso_101 1 2.057192e-03 3.119550e-06 ; 0.338950 3.391545e-01 9.838626e-01 1.324312e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 787 O_Lyso_98 O_Lyso_101 1 5.249868e-03 3.573687e-05 ; 0.435339 1.928059e-01 3.150497e-01 7.710907e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 788 O_Lyso_98 N_Lyso_102 1 4.840837e-04 1.723078e-07 ; 0.266214 3.399978e-01 9.999581e-01 3.672250e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 789 @@ -45918,19 +51364,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_99 CA_Lyso_100 1 0.000000e+00 4.830217e-06 ; 0.360576 -4.830217e-06 9.999851e-01 9.998728e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 774 N_Lyso_99 CB_Lyso_100 1 0.000000e+00 1.243174e-05 ; 0.390131 -1.243174e-05 9.816182e-01 3.253289e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 775 N_Lyso_99 CG1_Lyso_100 1 0.000000e+00 3.235861e-06 ; 0.348738 -3.235861e-06 1.706617e-03 1.934327e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 776 - N_Lyso_99 CD_Lyso_100 1 0.000000e+00 3.563849e-06 ; 0.351555 -3.563849e-06 8.057500e-06 1.625065e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 778 + N_Lyso_99 CG2_Lyso_100 1 0.000000e+00 1.896354e-06 ; 0.333549 -1.896354e-06 0.000000e+00 6.287906e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 777 + N_Lyso_99 CD_Lyso_100 1 0.000000e+00 1.389459e-06 ; 0.325015 -1.389459e-06 8.057500e-06 1.625065e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 778 N_Lyso_99 C_Lyso_100 1 2.234518e-03 1.119443e-05 ; 0.413653 1.115079e-01 3.890000e-01 4.550731e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 768 779 + N_Lyso_99 O_Lyso_100 1 0.000000e+00 2.229333e-07 ; 0.279049 -2.229333e-07 0.000000e+00 1.732423e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 768 780 N_Lyso_99 N_Lyso_101 1 3.315750e-03 1.073945e-05 ; 0.384651 2.559302e-01 7.121811e-01 5.173555e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 768 781 N_Lyso_99 CA_Lyso_101 1 1.231466e-02 1.275552e-04 ; 0.466888 2.972257e-01 7.192118e-01 2.360205e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 782 N_Lyso_99 CB_Lyso_101 1 7.694908e-03 5.963260e-05 ; 0.444850 2.482351e-01 1.710500e-01 7.183400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 783 + N_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.569895e-06 ; 0.328339 -1.569895e-06 0.000000e+00 1.889455e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 768 786 N_Lyso_99 CA_Lyso_102 1 8.434490e-03 9.906850e-05 ; 0.476774 1.795238e-01 4.559373e-02 1.293375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 790 N_Lyso_99 CB_Lyso_102 1 7.703958e-03 5.439337e-05 ; 0.437998 2.727859e-01 2.743427e-01 4.469425e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 791 N_Lyso_99 CG_Lyso_102 1 7.000359e-03 4.717617e-05 ; 0.434611 2.596916e-01 2.132382e-01 6.811250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 792 N_Lyso_99 SD_Lyso_102 1 2.239175e-03 8.942336e-06 ; 0.398315 1.401732e-01 2.138222e-02 3.132300e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 768 793 N_Lyso_99 CE_Lyso_102 1 1.217081e-03 2.783767e-06 ; 0.362982 1.330288e-01 1.863578e-02 1.185087e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 794 - N_Lyso_99 CD1_Lyso_118 1 0.000000e+00 3.127956e-06 ; 0.347754 -3.127956e-06 5.751500e-04 2.308500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 908 - N_Lyso_99 CD2_Lyso_118 1 0.000000e+00 3.127956e-06 ; 0.347754 -3.127956e-06 5.751500e-04 2.308500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 909 - N_Lyso_99 CB_Lyso_149 1 0.000000e+00 1.124775e-05 ; 0.386891 -1.124775e-05 6.039250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 1175 N_Lyso_99 CG1_Lyso_149 1 2.906505e-03 2.070421e-05 ; 0.438646 1.020054e-01 1.025855e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 1176 N_Lyso_99 CG2_Lyso_149 1 2.906505e-03 2.070421e-05 ; 0.438646 1.020054e-01 1.025855e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 1177 CA_Lyso_99 CB_Lyso_100 1 0.000000e+00 9.260918e-05 ; 0.461198 -9.260918e-05 9.999784e-01 9.999937e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 775 @@ -45942,7 +51388,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 N_Lyso_101 1 0.000000e+00 4.297713e-06 ; 0.357083 -4.297713e-06 9.999968e-01 5.496332e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 781 CA_Lyso_99 CA_Lyso_101 1 0.000000e+00 2.262450e-05 ; 0.410092 -2.262450e-05 1.000000e+00 5.375998e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 782 CA_Lyso_99 CB_Lyso_101 1 6.679727e-03 1.169549e-04 ; 0.509577 9.537600e-02 9.783843e-01 1.561187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 769 783 + CA_Lyso_99 CG_Lyso_101 1 0.000000e+00 8.250482e-06 ; 0.377028 -8.250482e-06 0.000000e+00 4.935741e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 784 + CA_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.275411e-06 ; 0.349091 -3.275411e-06 0.000000e+00 4.597946e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 785 + CA_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.102255e-05 ; 0.386240 -1.102255e-05 0.000000e+00 7.365895e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 769 786 CA_Lyso_99 C_Lyso_101 1 8.215453e-03 1.075908e-04 ; 0.485501 1.568296e-01 8.325562e-01 4.071859e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 787 + CA_Lyso_99 O_Lyso_101 1 0.000000e+00 2.928451e-06 ; 0.345849 -2.928451e-06 0.000000e+00 4.954394e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 788 CA_Lyso_99 N_Lyso_102 1 4.962411e-03 2.206532e-05 ; 0.405511 2.790071e-01 9.999973e-01 4.659557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 789 CA_Lyso_99 CA_Lyso_102 1 7.660121e-03 6.966354e-05 ; 0.456872 2.105745e-01 9.999829e-01 1.738711e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 790 CA_Lyso_99 CB_Lyso_102 1 3.593119e-03 1.469112e-05 ; 0.399881 2.196992e-01 9.999856e-01 1.458726e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 769 791 @@ -45950,12 +51400,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 SD_Lyso_102 1 6.179466e-03 3.882111e-05 ; 0.429556 2.459087e-01 7.219805e-01 6.360240e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 769 793 CA_Lyso_99 CE_Lyso_102 1 7.526404e-04 1.586834e-06 ; 0.358089 8.924496e-02 6.395734e-02 1.148346e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 794 CA_Lyso_99 C_Lyso_102 1 1.606976e-02 2.350015e-04 ; 0.494512 2.747186e-01 2.847380e-01 1.155725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 795 + CA_Lyso_99 O_Lyso_102 1 0.000000e+00 4.373262e-06 ; 0.357602 -4.373262e-06 0.000000e+00 2.036905e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 796 CA_Lyso_99 N_Lyso_103 1 1.272341e-02 1.248459e-04 ; 0.462695 3.241698e-01 7.374067e-01 1.357800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 797 CA_Lyso_99 CA_Lyso_103 1 3.870767e-02 1.153357e-03 ; 0.556794 3.247658e-01 7.459128e-01 1.274890e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 798 CA_Lyso_99 CB_Lyso_103 1 2.962487e-02 6.816886e-04 ; 0.533320 3.218599e-01 9.147630e-01 1.868677e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 799 CA_Lyso_99 CG1_Lyso_103 1 1.611168e-02 2.257121e-04 ; 0.490986 2.875192e-01 7.580494e-01 2.998522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 800 CA_Lyso_99 CG2_Lyso_103 1 1.611168e-02 2.257121e-04 ; 0.490986 2.875192e-01 7.580494e-01 2.998522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 801 - CA_Lyso_99 CA_Lyso_111 1 0.000000e+00 8.232038e-05 ; 0.456694 -8.232038e-05 2.703975e-04 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 857 CA_Lyso_99 CB_Lyso_111 1 2.724639e-02 7.804668e-04 ; 0.553147 2.377955e-01 1.399200e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 858 CA_Lyso_99 CG1_Lyso_111 1 1.178000e-02 1.484602e-04 ; 0.482404 2.336796e-01 1.292658e-01 5.003250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 859 CA_Lyso_99 CG2_Lyso_111 1 1.178000e-02 1.484602e-04 ; 0.482404 2.336796e-01 1.292658e-01 5.003250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 860 @@ -45964,27 +51414,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 CD2_Lyso_118 1 4.476392e-03 3.438839e-05 ; 0.444202 1.456748e-01 2.377004e-02 9.419500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 909 CA_Lyso_99 CD1_Lyso_121 1 5.777536e-03 1.166116e-04 ; 0.521795 7.156218e-02 5.710480e-03 3.119500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 935 CA_Lyso_99 CD2_Lyso_121 1 5.777536e-03 1.166116e-04 ; 0.521795 7.156218e-02 5.710480e-03 3.119500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 936 - CA_Lyso_99 CB_Lyso_149 1 0.000000e+00 7.580739e-05 ; 0.453568 -7.580739e-05 5.179575e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 1175 CA_Lyso_99 CG1_Lyso_149 1 1.842908e-02 3.550491e-04 ; 0.517763 2.391438e-01 1.435977e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1176 CA_Lyso_99 CG2_Lyso_149 1 1.842908e-02 3.550491e-04 ; 0.517763 2.391438e-01 1.435977e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1177 - CA_Lyso_99 CB_Lyso_153 1 0.000000e+00 3.023327e-05 ; 0.420120 -3.023327e-05 2.405200e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1204 CB_Lyso_99 CA_Lyso_100 1 0.000000e+00 2.691018e-05 ; 0.416064 -2.691018e-05 9.999740e-01 9.999963e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 774 CB_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.470055e-05 ; 0.413104 -2.470055e-05 9.966407e-01 7.978045e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 775 CB_Lyso_99 CG1_Lyso_100 1 0.000000e+00 2.701064e-05 ; 0.416193 -2.701064e-05 8.379258e-01 2.441038e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 776 + CB_Lyso_99 CG2_Lyso_100 1 0.000000e+00 6.489173e-06 ; 0.369558 -6.489173e-06 0.000000e+00 6.865713e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 777 CB_Lyso_99 CD_Lyso_100 1 0.000000e+00 1.916258e-05 ; 0.404456 -1.916258e-05 8.386919e-02 3.047526e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 778 CB_Lyso_99 C_Lyso_100 1 0.000000e+00 4.396525e-06 ; 0.357761 -4.396525e-06 2.664682e-03 5.999089e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 779 + CB_Lyso_99 O_Lyso_100 1 0.000000e+00 1.456213e-06 ; 0.326289 -1.456213e-06 0.000000e+00 2.556667e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 780 + CB_Lyso_99 N_Lyso_101 1 0.000000e+00 2.562630e-06 ; 0.342024 -2.562630e-06 0.000000e+00 1.259287e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 770 781 + CB_Lyso_99 CA_Lyso_101 1 0.000000e+00 2.086303e-05 ; 0.407332 -2.086303e-05 0.000000e+00 1.576015e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 782 + CB_Lyso_99 CB_Lyso_101 1 0.000000e+00 9.799506e-06 ; 0.382473 -9.799506e-06 0.000000e+00 8.614366e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 783 + CB_Lyso_99 CG_Lyso_101 1 0.000000e+00 3.616284e-06 ; 0.351983 -3.616284e-06 0.000000e+00 4.307072e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 784 + CB_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.403886e-06 ; 0.350212 -3.403886e-06 0.000000e+00 4.154725e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 785 + CB_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.003047e-05 ; 0.383216 -1.003047e-05 0.000000e+00 5.546478e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 770 786 + CB_Lyso_99 C_Lyso_101 1 0.000000e+00 3.069417e-06 ; 0.347207 -3.069417e-06 0.000000e+00 3.824539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 787 + CB_Lyso_99 O_Lyso_101 1 0.000000e+00 2.507256e-06 ; 0.341402 -2.507256e-06 0.000000e+00 5.237612e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 788 + CB_Lyso_99 N_Lyso_102 1 0.000000e+00 3.301590e-06 ; 0.349323 -3.301590e-06 0.000000e+00 5.461907e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 770 789 CB_Lyso_99 CA_Lyso_102 1 0.000000e+00 1.697793e-04 ; 0.485092 -1.697793e-04 1.248407e-02 2.210673e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 790 CB_Lyso_99 CB_Lyso_102 1 7.359592e-03 9.012671e-05 ; 0.480102 1.502429e-01 2.751097e-01 1.527320e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 791 CB_Lyso_99 CG_Lyso_102 1 0.000000e+00 2.074691e-04 ; 0.493264 -2.074691e-04 4.201295e-02 1.737900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 792 CB_Lyso_99 SD_Lyso_102 1 0.000000e+00 6.789748e-05 ; 0.449422 -6.789748e-05 3.028723e-02 9.455563e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 770 793 CB_Lyso_99 CE_Lyso_102 1 0.000000e+00 1.852147e-05 ; 0.403311 -1.852147e-05 1.421730e-02 1.416551e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 794 + CB_Lyso_99 C_Lyso_102 1 0.000000e+00 4.923102e-06 ; 0.361149 -4.923102e-06 0.000000e+00 1.892600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 795 + CB_Lyso_99 O_Lyso_102 1 0.000000e+00 1.615628e-06 ; 0.329126 -1.615628e-06 0.000000e+00 2.341722e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 796 + CB_Lyso_99 CA_Lyso_103 1 0.000000e+00 2.533023e-05 ; 0.413971 -2.533023e-05 0.000000e+00 2.234735e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 798 CB_Lyso_99 CB_Lyso_103 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.257124e-02 3.938733e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 799 CB_Lyso_99 CG1_Lyso_103 1 6.175736e-03 6.832836e-05 ; 0.472047 1.395457e-01 7.762895e-02 5.294732e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 800 CB_Lyso_99 CG2_Lyso_103 1 6.175736e-03 6.832836e-05 ; 0.472047 1.395457e-01 7.762895e-02 5.294732e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 801 CB_Lyso_99 CB_Lyso_111 1 8.437222e-03 1.494098e-04 ; 0.510540 1.191132e-01 1.425788e-02 5.001250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 858 CB_Lyso_99 CG1_Lyso_111 1 3.912681e-03 2.819859e-05 ; 0.439500 1.357255e-01 1.962836e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 859 CB_Lyso_99 CG2_Lyso_111 1 3.912681e-03 2.819859e-05 ; 0.439500 1.357255e-01 1.962836e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 860 - CB_Lyso_99 CB_Lyso_118 1 0.000000e+00 1.441834e-05 ; 0.394981 -1.441834e-05 2.777825e-04 7.715000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 906 CB_Lyso_99 CG_Lyso_118 1 5.107743e-03 5.247860e-05 ; 0.466257 1.242842e-01 1.574957e-02 9.391750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 907 CB_Lyso_99 CD1_Lyso_118 1 1.903286e-03 6.054566e-06 ; 0.383498 1.495771e-01 2.562367e-02 9.997250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 908 CB_Lyso_99 CD2_Lyso_118 1 1.903286e-03 6.054566e-06 ; 0.383498 1.495771e-01 2.562367e-02 9.997250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 909 @@ -45997,7 +51458,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_99 N_Lyso_101 1 0.000000e+00 1.167842e-06 ; 0.320343 -1.167842e-06 1.000000e+00 9.871855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 771 781 C_Lyso_99 CA_Lyso_101 1 0.000000e+00 4.267097e-06 ; 0.356871 -4.267097e-06 1.000000e+00 8.987912e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 771 782 C_Lyso_99 CB_Lyso_101 1 0.000000e+00 1.162111e-05 ; 0.387945 -1.162111e-05 8.389005e-01 2.493245e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 771 783 + C_Lyso_99 CG_Lyso_101 1 0.000000e+00 1.812845e-06 ; 0.332300 -1.812845e-06 0.000000e+00 7.594592e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 771 784 + C_Lyso_99 OD1_Lyso_101 1 0.000000e+00 6.517900e-07 ; 0.305147 -6.517900e-07 0.000000e+00 6.323696e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 771 785 + C_Lyso_99 ND2_Lyso_101 1 0.000000e+00 2.462939e-06 ; 0.340895 -2.462939e-06 0.000000e+00 9.202749e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 771 786 C_Lyso_99 C_Lyso_101 1 2.734125e-03 1.223229e-05 ; 0.405927 1.527808e-01 9.934075e-01 5.252219e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 771 787 + C_Lyso_99 O_Lyso_101 1 0.000000e+00 5.826240e-07 ; 0.302308 -5.826240e-07 0.000000e+00 4.308725e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 771 788 C_Lyso_99 N_Lyso_102 1 1.630073e-03 2.494795e-06 ; 0.339473 2.662684e-01 1.000000e+00 5.953915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 771 789 C_Lyso_99 CA_Lyso_102 1 4.137095e-03 1.751360e-05 ; 0.402204 2.443181e-01 9.999826e-01 9.083077e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 771 790 C_Lyso_99 CB_Lyso_102 1 3.335582e-03 1.081826e-05 ; 0.384737 2.571142e-01 9.999762e-01 7.100580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 771 791 @@ -46012,18 +51477,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_99 CG2_Lyso_103 1 5.152778e-03 1.984173e-05 ; 0.395904 3.345364e-01 9.002038e-01 1.102465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 801 C_Lyso_99 CG1_Lyso_111 1 2.995389e-03 1.804011e-05 ; 0.426544 1.243390e-01 1.576619e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 859 C_Lyso_99 CG2_Lyso_111 1 2.995389e-03 1.804011e-05 ; 0.426544 1.243390e-01 1.576619e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 860 - C_Lyso_99 CD1_Lyso_118 1 0.000000e+00 7.322544e-06 ; 0.373298 -7.322544e-06 3.959500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 908 - C_Lyso_99 CD2_Lyso_118 1 0.000000e+00 7.322544e-06 ; 0.373298 -7.322544e-06 3.959500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 909 O_Lyso_99 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 772 O_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.629309e-05 ; 0.415260 -2.629309e-05 9.999756e-01 9.999993e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 775 O_Lyso_99 CG1_Lyso_100 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.617502e-01 5.244004e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 772 776 + O_Lyso_99 CG2_Lyso_100 1 0.000000e+00 4.055836e-06 ; 0.355364 -4.055836e-06 0.000000e+00 2.479442e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 777 O_Lyso_99 CD_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.016876e-01 1.388269e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 778 O_Lyso_99 C_Lyso_100 1 0.000000e+00 4.744293e-07 ; 0.297176 -4.744293e-07 1.000000e+00 9.959067e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 779 O_Lyso_99 O_Lyso_100 1 0.000000e+00 1.783377e-06 ; 0.331846 -1.783377e-06 9.999911e-01 9.498364e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 780 O_Lyso_99 N_Lyso_101 1 0.000000e+00 1.760847e-06 ; 0.331495 -1.760847e-06 9.995590e-01 8.087128e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 772 781 O_Lyso_99 CA_Lyso_101 1 0.000000e+00 3.894248e-06 ; 0.354162 -3.894248e-06 9.988392e-01 6.313654e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 782 O_Lyso_99 CB_Lyso_101 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.619456e-02 2.414638e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 772 783 - O_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 785 + O_Lyso_99 CG_Lyso_101 1 0.000000e+00 8.578719e-07 ; 0.312214 -8.578719e-07 0.000000e+00 1.372381e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 784 + O_Lyso_99 OD1_Lyso_101 1 0.000000e+00 1.162927e-05 ; 0.387968 -1.162927e-05 0.000000e+00 2.900750e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 785 + O_Lyso_99 ND2_Lyso_101 1 0.000000e+00 2.914702e-06 ; 0.345713 -2.914702e-06 0.000000e+00 1.295476e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 772 786 O_Lyso_99 C_Lyso_101 1 1.462483e-03 3.032423e-06 ; 0.357094 1.763324e-01 9.656414e-01 3.244971e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 787 O_Lyso_99 O_Lyso_101 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.740626e-01 1.248508e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 788 O_Lyso_99 N_Lyso_102 1 4.628917e-04 2.142957e-07 ; 0.278135 2.499686e-01 9.999885e-01 8.147320e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 772 789 @@ -46039,7 +51505,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_99 CB_Lyso_103 1 1.481124e-03 1.626389e-06 ; 0.321197 3.372085e-01 1.000000e+00 1.520400e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 799 O_Lyso_99 CG1_Lyso_103 1 1.082933e-03 9.091329e-07 ; 0.307141 3.224895e-01 9.256774e-01 1.868202e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 800 O_Lyso_99 CG2_Lyso_103 1 1.082933e-03 9.091329e-07 ; 0.307141 3.224895e-01 9.256774e-01 1.868202e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 801 - O_Lyso_99 C_Lyso_103 1 0.000000e+00 1.316071e-06 ; 0.323549 -1.316071e-06 3.006000e-05 7.236250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 802 O_Lyso_99 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 803 O_Lyso_99 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 814 O_Lyso_99 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 820 @@ -46123,24 +51588,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_100 CD_Lyso_100 1 0.000000e+00 5.820311e-06 ; 0.366223 -5.820311e-06 9.998035e-01 9.451514e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 778 N_Lyso_100 CA_Lyso_101 1 0.000000e+00 4.053807e-06 ; 0.355349 -4.053807e-06 9.999716e-01 9.999444e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 782 N_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.938448e-06 ; 0.361243 -4.938448e-06 7.646542e-01 2.209076e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 783 + N_Lyso_100 CG_Lyso_101 1 0.000000e+00 7.533006e-07 ; 0.308850 -7.533006e-07 0.000000e+00 2.394611e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 773 784 + N_Lyso_100 OD1_Lyso_101 1 0.000000e+00 3.273832e-07 ; 0.288130 -3.273832e-07 0.000000e+00 2.303931e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 773 785 + N_Lyso_100 ND2_Lyso_101 1 0.000000e+00 9.392745e-07 ; 0.314581 -9.392745e-07 0.000000e+00 3.289725e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 773 786 N_Lyso_100 C_Lyso_101 1 2.277602e-03 1.145828e-05 ; 0.413943 1.131817e-01 3.886909e-01 4.402993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 773 787 + N_Lyso_100 O_Lyso_101 1 0.000000e+00 2.291519e-07 ; 0.279690 -2.291519e-07 0.000000e+00 1.813526e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 773 788 N_Lyso_100 N_Lyso_102 1 3.742058e-03 1.207029e-05 ; 0.384386 2.900302e-01 7.427446e-01 2.799400e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 773 789 N_Lyso_100 CA_Lyso_102 1 1.328148e-02 1.394689e-04 ; 0.467956 3.161955e-01 6.585319e-01 1.500167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 790 N_Lyso_100 CB_Lyso_102 1 4.566172e-03 3.653056e-05 ; 0.447216 1.426883e-01 2.244250e-02 7.902550e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 791 - N_Lyso_100 CG_Lyso_102 1 0.000000e+00 5.574352e-06 ; 0.364908 -5.574352e-06 4.913500e-05 1.168362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 792 N_Lyso_100 N_Lyso_103 1 2.473785e-03 9.732889e-06 ; 0.397326 1.571890e-01 2.966562e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 773 797 N_Lyso_100 CA_Lyso_103 1 1.166019e-02 1.311486e-04 ; 0.473343 2.591718e-01 2.111158e-01 4.375000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 798 N_Lyso_100 CB_Lyso_103 1 9.441659e-03 6.720106e-05 ; 0.438586 3.316351e-01 8.513235e-01 1.707725e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 799 N_Lyso_100 CG1_Lyso_103 1 3.636861e-03 1.669908e-05 ; 0.407688 1.980163e-01 6.507974e-02 3.746275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 800 N_Lyso_100 CG2_Lyso_103 1 3.636861e-03 1.669908e-05 ; 0.407688 1.980163e-01 6.507974e-02 3.746275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 801 CA_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.933444e-05 ; 0.437619 -4.933444e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 783 + CA_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.447955e-05 ; 0.395121 -1.447955e-05 0.000000e+00 6.262790e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 784 + CA_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.254446e-06 ; 0.356783 -4.254446e-06 0.000000e+00 3.132854e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 785 + CA_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.426401e-05 ; 0.394627 -1.426401e-05 0.000000e+00 3.392596e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 774 786 CA_Lyso_100 C_Lyso_101 1 0.000000e+00 8.461098e-06 ; 0.377821 -8.461098e-06 1.000000e+00 9.999973e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 787 CA_Lyso_100 O_Lyso_101 1 0.000000e+00 4.387288e-05 ; 0.433361 -4.387288e-05 1.394731e-01 7.325455e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 788 CA_Lyso_100 N_Lyso_102 1 0.000000e+00 2.609148e-06 ; 0.342538 -2.609148e-06 9.999831e-01 3.970328e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 774 789 CA_Lyso_100 CA_Lyso_102 1 0.000000e+00 1.725577e-05 ; 0.400939 -1.725577e-05 1.000000e+00 3.770087e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 790 CA_Lyso_100 CB_Lyso_102 1 9.668799e-03 1.993915e-04 ; 0.523668 1.172137e-01 8.141104e-01 8.533590e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 791 CA_Lyso_100 CG_Lyso_102 1 0.000000e+00 2.204133e-05 ; 0.409201 -2.204133e-05 2.297517e-03 1.104530e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 792 + CA_Lyso_100 SD_Lyso_102 1 0.000000e+00 6.024397e-06 ; 0.367276 -6.024397e-06 0.000000e+00 1.334835e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 774 793 + CA_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.508070e-05 ; 0.396462 -1.508070e-05 0.000000e+00 3.308623e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 794 CA_Lyso_100 C_Lyso_102 1 1.156786e-02 1.425585e-04 ; 0.480607 2.346676e-01 9.304866e-01 1.017653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 795 + CA_Lyso_100 O_Lyso_102 1 0.000000e+00 1.997604e-06 ; 0.334998 -1.997604e-06 0.000000e+00 1.634407e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 796 CA_Lyso_100 N_Lyso_103 1 5.314548e-03 2.076796e-05 ; 0.396876 3.399999e-01 9.999973e-01 9.499525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 774 797 CA_Lyso_100 CA_Lyso_103 1 8.205722e-03 6.234228e-05 ; 0.443382 2.700169e-01 1.000000e+00 5.539575e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 798 CA_Lyso_100 CB_Lyso_103 1 3.342917e-03 1.138666e-05 ; 0.387893 2.453550e-01 9.999969e-01 8.903762e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 799 @@ -46156,19 +51630,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_100 CE1_Lyso_104 1 1.215124e-02 1.459741e-04 ; 0.478567 2.528749e-01 1.870242e-01 8.894275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 810 CA_Lyso_100 CE2_Lyso_104 1 1.215124e-02 1.459741e-04 ; 0.478567 2.528749e-01 1.870242e-01 8.894275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 811 CA_Lyso_100 CZ_Lyso_104 1 5.767145e-03 7.483318e-05 ; 0.484755 1.111137e-01 1.222372e-02 1.134892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 812 - CA_Lyso_100 CG1_Lyso_111 1 0.000000e+00 3.569820e-05 ; 0.425978 -3.569820e-05 5.333500e-05 2.465000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 859 - CA_Lyso_100 CG2_Lyso_111 1 0.000000e+00 3.569820e-05 ; 0.425978 -3.569820e-05 5.333500e-05 2.465000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 860 CB_Lyso_100 CA_Lyso_101 1 0.000000e+00 5.407168e-05 ; 0.440975 -5.407168e-05 1.000000e+00 9.999969e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 782 CB_Lyso_100 CB_Lyso_101 1 0.000000e+00 2.743948e-05 ; 0.416739 -2.743948e-05 1.000000e+00 9.062227e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 783 + CB_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.058374e-05 ; 0.384934 -1.058374e-05 0.000000e+00 1.008878e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 784 + CB_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.118189e-06 ; 0.355816 -4.118189e-06 0.000000e+00 6.100979e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 785 + CB_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.193385e-05 ; 0.388805 -1.193385e-05 0.000000e+00 6.759159e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 775 786 CB_Lyso_100 C_Lyso_101 1 0.000000e+00 3.919513e-05 ; 0.429308 -3.919513e-05 7.275451e-01 7.567516e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 787 + CB_Lyso_100 O_Lyso_101 1 0.000000e+00 4.270484e-06 ; 0.356894 -4.270484e-06 0.000000e+00 3.590619e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 788 CB_Lyso_100 N_Lyso_102 1 0.000000e+00 5.680210e-06 ; 0.365480 -5.680210e-06 2.060980e-03 1.128309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 789 - CB_Lyso_100 CA_Lyso_102 1 0.000000e+00 5.686103e-05 ; 0.442827 -5.686103e-05 1.280950e-03 1.980760e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 790 - CB_Lyso_100 N_Lyso_103 1 0.000000e+00 7.930720e-06 ; 0.375788 -7.930720e-06 1.417777e-03 1.927702e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 797 + CB_Lyso_100 CA_Lyso_102 1 0.000000e+00 5.568212e-05 ; 0.442055 -5.568212e-05 1.280950e-03 1.980760e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 790 + CB_Lyso_100 CB_Lyso_102 1 0.000000e+00 2.386820e-05 ; 0.411925 -2.386820e-05 0.000000e+00 8.831095e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 791 + CB_Lyso_100 CG_Lyso_102 1 0.000000e+00 2.740405e-05 ; 0.416695 -2.740405e-05 0.000000e+00 1.060997e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 792 + CB_Lyso_100 SD_Lyso_102 1 0.000000e+00 8.597353e-06 ; 0.378324 -8.597353e-06 0.000000e+00 2.985593e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 775 793 + CB_Lyso_100 CE_Lyso_102 1 0.000000e+00 2.151757e-05 ; 0.408382 -2.151757e-05 0.000000e+00 6.180593e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 794 + CB_Lyso_100 C_Lyso_102 1 0.000000e+00 6.479308e-06 ; 0.369511 -6.479308e-06 0.000000e+00 1.965762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 795 + CB_Lyso_100 O_Lyso_102 1 0.000000e+00 3.384210e-06 ; 0.350043 -3.384210e-06 0.000000e+00 2.736663e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 796 + CB_Lyso_100 N_Lyso_103 1 0.000000e+00 7.912001e-06 ; 0.375714 -7.912001e-06 1.417777e-03 1.927702e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 797 CB_Lyso_100 CA_Lyso_103 1 2.384391e-02 6.859127e-04 ; 0.553539 2.072174e-01 7.627232e-01 1.414677e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 798 CB_Lyso_100 CB_Lyso_103 1 1.255868e-02 1.802991e-04 ; 0.492994 2.186928e-01 9.926542e-01 1.476347e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 799 CB_Lyso_100 CG1_Lyso_103 1 5.044305e-03 3.742698e-05 ; 0.441635 1.699644e-01 3.535255e-01 1.342867e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 800 CB_Lyso_100 CG2_Lyso_103 1 5.044305e-03 3.742698e-05 ; 0.441635 1.699644e-01 3.535255e-01 1.342867e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 801 - CB_Lyso_100 N_Lyso_104 1 0.000000e+00 1.070493e-05 ; 0.385300 -1.070493e-05 9.651500e-05 3.632000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 804 CB_Lyso_100 CA_Lyso_104 1 1.774367e-02 6.129846e-04 ; 0.570691 1.284036e-01 1.704884e-02 7.871625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 805 CB_Lyso_100 CB_Lyso_104 1 2.160293e-02 4.761705e-04 ; 0.529511 2.450206e-01 1.607904e-01 1.126752e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 806 CB_Lyso_100 CG_Lyso_104 1 1.049170e-02 1.483830e-04 ; 0.491764 1.854588e-01 5.110972e-02 2.048275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 807 @@ -46180,22 +51661,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_100 O_Lyso_100 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.802442e-01 9.808091e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 780 CG1_Lyso_100 N_Lyso_101 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.990775e-01 9.872931e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 776 781 CG1_Lyso_100 CA_Lyso_101 1 0.000000e+00 4.260002e-04 ; 0.523742 -4.260002e-04 3.748951e-01 6.725705e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 782 +CG1_Lyso_100 CB_Lyso_101 1 0.000000e+00 1.368802e-05 ; 0.393274 -1.368802e-05 0.000000e+00 1.313228e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 783 +CG1_Lyso_100 CG_Lyso_101 1 0.000000e+00 5.508971e-06 ; 0.364549 -5.508971e-06 0.000000e+00 3.773929e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 784 +CG1_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.007389e-06 ; 0.355008 -4.007389e-06 0.000000e+00 2.781296e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 785 +CG1_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.055528e-05 ; 0.384848 -1.055528e-05 0.000000e+00 2.730833e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 776 786 +CG1_Lyso_100 C_Lyso_101 1 0.000000e+00 6.076218e-06 ; 0.367538 -6.076218e-06 0.000000e+00 1.767456e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 787 +CG1_Lyso_100 O_Lyso_101 1 0.000000e+00 3.995626e-06 ; 0.354921 -3.995626e-06 0.000000e+00 1.150310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 788 +CG1_Lyso_100 N_Lyso_102 1 0.000000e+00 2.816740e-06 ; 0.344730 -2.816740e-06 0.000000e+00 3.434978e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 776 789 +CG1_Lyso_100 CA_Lyso_102 1 0.000000e+00 2.458858e-05 ; 0.412947 -2.458858e-05 0.000000e+00 7.699055e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 790 +CG1_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.263373e-05 ; 0.390656 -1.263373e-05 0.000000e+00 4.263341e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 791 +CG1_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.772070e-05 ; 0.401828 -1.772070e-05 0.000000e+00 4.910375e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 792 +CG1_Lyso_100 SD_Lyso_102 1 0.000000e+00 5.883924e-06 ; 0.366555 -5.883924e-06 0.000000e+00 1.969534e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 776 793 +CG1_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.493351e-05 ; 0.396138 -1.493351e-05 0.000000e+00 3.573786e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 794 +CG1_Lyso_100 C_Lyso_102 1 0.000000e+00 2.919397e-06 ; 0.345760 -2.919397e-06 0.000000e+00 9.014497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 795 +CG1_Lyso_100 O_Lyso_102 1 0.000000e+00 2.719941e-06 ; 0.343727 -2.719941e-06 0.000000e+00 1.204420e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 796 CG1_Lyso_100 CA_Lyso_103 1 0.000000e+00 7.692178e-06 ; 0.374833 -7.692178e-06 3.626752e-03 7.065252e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 798 CG1_Lyso_100 CB_Lyso_103 1 1.397677e-02 2.199795e-04 ; 0.500606 2.220096e-01 5.529865e-01 7.715902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 799 CG1_Lyso_100 CG1_Lyso_103 1 5.097960e-03 3.866879e-05 ; 0.443262 1.680243e-01 2.055972e-01 8.106670e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 800 CG1_Lyso_100 CG2_Lyso_103 1 5.097960e-03 3.866879e-05 ; 0.443262 1.680243e-01 2.055972e-01 8.106670e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 801 -CG1_Lyso_100 CG_Lyso_104 1 0.000000e+00 6.510270e-06 ; 0.369658 -6.510270e-06 1.200987e-03 3.545400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 807 CG1_Lyso_100 CZ_Lyso_104 1 0.000000e+00 6.514141e-06 ; 0.369676 -6.514141e-06 2.215515e-03 2.668715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 812 CG2_Lyso_100 O_Lyso_100 1 0.000000e+00 2.414130e-06 ; 0.340327 -2.414130e-06 9.999857e-01 9.388904e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 780 CG2_Lyso_100 N_Lyso_101 1 0.000000e+00 6.412681e-06 ; 0.369193 -6.412681e-06 9.999822e-01 9.857987e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 781 CG2_Lyso_100 CA_Lyso_101 1 0.000000e+00 3.374173e-05 ; 0.423982 -3.374173e-05 9.999932e-01 8.330372e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 782 CG2_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.618525e-05 ; 0.435220 -4.618525e-05 2.198245e-01 2.253937e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 783 -CG2_Lyso_100 C_Lyso_101 1 0.000000e+00 6.939999e-06 ; 0.371632 -6.939999e-06 1.625500e-04 4.118338e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 787 +CG2_Lyso_100 CG_Lyso_101 1 0.000000e+00 4.931856e-06 ; 0.361203 -4.931856e-06 0.000000e+00 4.739364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 784 +CG2_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.006295e-06 ; 0.355000 -4.006295e-06 0.000000e+00 3.505982e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 785 +CG2_Lyso_100 ND2_Lyso_101 1 0.000000e+00 9.665536e-06 ; 0.382034 -9.665536e-06 0.000000e+00 3.478293e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 777 786 +CG2_Lyso_100 C_Lyso_101 1 0.000000e+00 5.363764e-06 ; 0.363738 -5.363764e-06 1.625500e-04 4.118338e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 787 +CG2_Lyso_100 O_Lyso_101 1 0.000000e+00 3.295909e-06 ; 0.349273 -3.295909e-06 0.000000e+00 2.719409e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 788 +CG2_Lyso_100 N_Lyso_102 1 0.000000e+00 2.946543e-06 ; 0.346027 -2.946543e-06 0.000000e+00 1.006875e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 789 +CG2_Lyso_100 CA_Lyso_102 1 0.000000e+00 2.329486e-05 ; 0.411091 -2.329486e-05 0.000000e+00 1.870486e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 790 +CG2_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.297937e-05 ; 0.391535 -1.297937e-05 0.000000e+00 9.936123e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 791 +CG2_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.778061e-05 ; 0.401941 -1.778061e-05 0.000000e+00 1.070715e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 792 +CG2_Lyso_100 SD_Lyso_102 1 0.000000e+00 5.964038e-06 ; 0.366968 -5.964038e-06 0.000000e+00 4.203199e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 777 793 +CG2_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.504856e-05 ; 0.396392 -1.504856e-05 0.000000e+00 6.501609e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 794 +CG2_Lyso_100 C_Lyso_102 1 0.000000e+00 3.853909e-06 ; 0.353855 -3.853909e-06 0.000000e+00 2.663110e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 795 +CG2_Lyso_100 O_Lyso_102 1 0.000000e+00 6.930618e-06 ; 0.371590 -6.930618e-06 0.000000e+00 2.930928e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 796 +CG2_Lyso_100 N_Lyso_103 1 0.000000e+00 1.043828e-06 ; 0.317360 -1.043828e-06 0.000000e+00 6.120887e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 797 CG2_Lyso_100 CA_Lyso_103 1 0.000000e+00 1.270366e-04 ; 0.473508 -1.270366e-04 4.514632e-02 1.918909e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 798 CG2_Lyso_100 CB_Lyso_103 1 9.910595e-03 1.343237e-04 ; 0.488287 1.828046e-01 5.951018e-01 1.765626e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 799 CG2_Lyso_100 CG1_Lyso_103 1 2.584578e-03 1.457412e-05 ; 0.421890 1.145875e-01 1.419750e-01 1.565336e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 800 CG2_Lyso_100 CG2_Lyso_103 1 2.584578e-03 1.457412e-05 ; 0.421890 1.145875e-01 1.419750e-01 1.565336e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 801 -CG2_Lyso_100 N_Lyso_104 1 0.000000e+00 2.789584e-06 ; 0.344452 -2.789584e-06 1.289130e-03 2.791150e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 804 +CG2_Lyso_100 O_Lyso_103 1 0.000000e+00 1.523802e-06 ; 0.327525 -1.523802e-06 0.000000e+00 1.570562e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 803 CG2_Lyso_100 CA_Lyso_104 1 1.835090e-02 3.595453e-04 ; 0.519218 2.341538e-01 1.413653e-01 1.561443e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 805 CG2_Lyso_100 CB_Lyso_104 1 1.248853e-02 1.322093e-04 ; 0.468589 2.949176e-01 5.993490e-01 2.056182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 806 CG2_Lyso_100 CG_Lyso_104 1 7.317315e-03 4.234802e-05 ; 0.423721 3.160898e-01 6.312231e-01 7.115250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 807 @@ -46206,24 +51713,46 @@ CG2_Lyso_100 CE2_Lyso_104 1 9.551681e-04 9.513854e-07 ; 0.316019 2.397414e- CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e-01 5.037573e-01 5.098425e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 812 CD_Lyso_100 C_Lyso_100 1 0.000000e+00 2.169211e-05 ; 0.408657 -2.169211e-05 8.552457e-01 9.499149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 779 CD_Lyso_100 O_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.687493e-01 2.324393e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 780 - CD_Lyso_100 N_Lyso_101 1 0.000000e+00 6.027558e-06 ; 0.367292 -6.027558e-06 1.489975e-04 2.415857e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 781 + CD_Lyso_100 N_Lyso_101 1 0.000000e+00 5.076250e-06 ; 0.362072 -5.076250e-06 1.489975e-04 2.415857e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 781 + CD_Lyso_100 CA_Lyso_101 1 0.000000e+00 2.185298e-05 ; 0.408908 -2.185298e-05 0.000000e+00 1.543465e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 782 + CD_Lyso_100 CB_Lyso_101 1 0.000000e+00 8.144105e-06 ; 0.376620 -8.144105e-06 0.000000e+00 2.361957e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 783 + CD_Lyso_100 CG_Lyso_101 1 0.000000e+00 2.567947e-06 ; 0.342084 -2.567947e-06 0.000000e+00 9.929492e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 784 + CD_Lyso_100 OD1_Lyso_101 1 0.000000e+00 3.334672e-06 ; 0.349613 -3.334672e-06 0.000000e+00 1.114945e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 785 + CD_Lyso_100 ND2_Lyso_101 1 0.000000e+00 5.027004e-06 ; 0.361778 -5.027004e-06 0.000000e+00 1.191630e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 778 786 + CD_Lyso_100 C_Lyso_101 1 0.000000e+00 2.993848e-06 ; 0.346486 -2.993848e-06 0.000000e+00 3.037141e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 787 + CD_Lyso_100 O_Lyso_101 1 0.000000e+00 1.815273e-06 ; 0.332337 -1.815273e-06 0.000000e+00 3.939476e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 788 + CD_Lyso_100 N_Lyso_102 1 0.000000e+00 1.079271e-06 ; 0.318244 -1.079271e-06 0.000000e+00 6.449102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 789 + CD_Lyso_100 CA_Lyso_102 1 0.000000e+00 1.332412e-05 ; 0.392392 -1.332412e-05 0.000000e+00 2.364642e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 790 + CD_Lyso_100 CB_Lyso_102 1 0.000000e+00 8.975958e-06 ; 0.379685 -8.975958e-06 0.000000e+00 2.102992e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 791 + CD_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.007804e-05 ; 0.383367 -1.007804e-05 0.000000e+00 3.050257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 792 + CD_Lyso_100 SD_Lyso_102 1 0.000000e+00 6.069249e-06 ; 0.367503 -6.069249e-06 0.000000e+00 1.738401e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 778 793 + CD_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.270805e-05 ; 0.390847 -1.270805e-05 0.000000e+00 3.403686e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 794 + CD_Lyso_100 C_Lyso_102 1 0.000000e+00 5.650431e-06 ; 0.365320 -5.650431e-06 0.000000e+00 5.180047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 795 + CD_Lyso_100 O_Lyso_102 1 0.000000e+00 2.112234e-06 ; 0.336559 -2.112234e-06 0.000000e+00 8.872072e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 796 CD_Lyso_100 CA_Lyso_103 1 8.358447e-03 1.438977e-04 ; 0.508145 1.213772e-01 7.493401e-02 7.249912e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 798 CD_Lyso_100 CB_Lyso_103 1 4.485472e-03 2.482810e-05 ; 0.420587 2.025876e-01 4.254889e-01 8.627197e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 799 CD_Lyso_100 CG1_Lyso_103 1 1.725355e-03 4.111079e-06 ; 0.365465 1.810261e-01 2.663590e-01 8.177820e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 800 CD_Lyso_100 CG2_Lyso_103 1 1.725355e-03 4.111079e-06 ; 0.365465 1.810261e-01 2.663590e-01 8.177820e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 801 - CD_Lyso_100 CG_Lyso_104 1 0.000000e+00 8.190499e-06 ; 0.376799 -8.190499e-06 1.190750e-05 9.229325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 807 + CD_Lyso_100 CA_Lyso_104 1 0.000000e+00 2.404692e-05 ; 0.412181 -2.404692e-05 0.000000e+00 1.568980e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 805 + CD_Lyso_100 CB_Lyso_104 1 0.000000e+00 1.209706e-05 ; 0.389245 -1.209706e-05 0.000000e+00 1.999902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 806 CD_Lyso_100 CD1_Lyso_104 1 2.324666e-03 1.614698e-05 ; 0.436806 8.367000e-02 1.068274e-02 2.135280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 808 CD_Lyso_100 CD2_Lyso_104 1 2.324666e-03 1.614698e-05 ; 0.436806 8.367000e-02 1.068274e-02 2.135280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 809 CD_Lyso_100 CE1_Lyso_104 1 1.889682e-03 1.207699e-05 ; 0.430786 7.391948e-02 1.708733e-02 4.120322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 810 CD_Lyso_100 CE2_Lyso_104 1 1.889682e-03 1.207699e-05 ; 0.430786 7.391948e-02 1.708733e-02 4.120322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 811 CD_Lyso_100 CZ_Lyso_104 1 0.000000e+00 5.175180e-06 ; 0.362655 -5.175180e-06 2.755370e-03 5.130503e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 812 + CD_Lyso_100 NE2_Lyso_105 1 0.000000e+00 4.787618e-06 ; 0.360310 -4.787618e-06 0.000000e+00 1.573780e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 778 821 C_Lyso_100 CG_Lyso_101 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.541351e-01 9.413737e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 784 + C_Lyso_100 OD1_Lyso_101 1 0.000000e+00 1.251323e-06 ; 0.322192 -1.251323e-06 0.000000e+00 4.021458e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 785 + C_Lyso_100 ND2_Lyso_101 1 0.000000e+00 4.807461e-06 ; 0.360434 -4.807461e-06 0.000000e+00 4.951359e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 779 786 C_Lyso_100 O_Lyso_101 1 0.000000e+00 4.174923e-06 ; 0.356222 -4.174923e-06 9.999688e-01 9.251192e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 788 C_Lyso_100 N_Lyso_102 1 0.000000e+00 6.574356e-07 ; 0.305366 -6.574356e-07 1.000000e+00 9.391815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 779 789 C_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.154115e-06 ; 0.347995 -3.154115e-06 9.999995e-01 7.372705e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 790 C_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.287227e-05 ; 0.391265 -1.287227e-05 5.967792e-01 1.722374e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 791 - C_Lyso_100 CG_Lyso_102 1 0.000000e+00 8.118552e-06 ; 0.376522 -8.118552e-06 1.052575e-04 1.607505e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 792 + C_Lyso_100 CG_Lyso_102 1 0.000000e+00 5.585350e-06 ; 0.364968 -5.585350e-06 1.052575e-04 1.607505e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 792 + C_Lyso_100 SD_Lyso_102 1 0.000000e+00 1.488550e-06 ; 0.326886 -1.488550e-06 0.000000e+00 1.588529e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 779 793 + C_Lyso_100 CE_Lyso_102 1 0.000000e+00 2.666887e-06 ; 0.343163 -2.666887e-06 0.000000e+00 2.171482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 779 794 C_Lyso_100 C_Lyso_102 1 3.493406e-03 1.439837e-05 ; 0.400415 2.118971e-01 9.991078e-01 1.693535e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 795 + C_Lyso_100 O_Lyso_102 1 0.000000e+00 3.908728e-07 ; 0.292417 -3.908728e-07 0.000000e+00 1.409054e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 796 C_Lyso_100 N_Lyso_103 1 1.927560e-03 2.731975e-06 ; 0.335154 3.400000e-01 1.000000e+00 1.294227e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 779 797 C_Lyso_100 CA_Lyso_103 1 4.846831e-03 1.893973e-05 ; 0.396874 3.100859e-01 9.999612e-01 2.562147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 798 C_Lyso_100 CB_Lyso_103 1 3.766871e-03 1.228886e-05 ; 0.385113 2.886623e-01 9.999937e-01 3.869500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 799 @@ -46240,12 +51769,17 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- C_Lyso_100 CE2_Lyso_104 1 4.280979e-03 2.053864e-05 ; 0.410681 2.230768e-01 1.054087e-01 9.620500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 811 O_Lyso_100 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 780 O_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999938e-01 9.999531e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 783 - O_Lyso_100 OD1_Lyso_101 1 0.000000e+00 9.218069e-06 ; 0.380528 -9.218069e-06 9.655875e-04 5.000114e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 785 + O_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.450668e-06 ; 0.326185 -1.450668e-06 0.000000e+00 3.825510e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 784 + O_Lyso_100 OD1_Lyso_101 1 0.000000e+00 9.034526e-06 ; 0.379891 -9.034526e-06 9.655875e-04 5.000114e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 785 + O_Lyso_100 ND2_Lyso_101 1 0.000000e+00 3.189262e-06 ; 0.348317 -3.189262e-06 0.000000e+00 2.055372e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 780 786 O_Lyso_100 C_Lyso_101 1 0.000000e+00 3.748599e-07 ; 0.291400 -3.748599e-07 9.999694e-01 9.805816e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 787 O_Lyso_100 O_Lyso_101 1 0.000000e+00 2.269649e-06 ; 0.338582 -2.269649e-06 1.000000e+00 8.739007e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 788 O_Lyso_100 N_Lyso_102 1 0.000000e+00 1.532730e-06 ; 0.327684 -1.532730e-06 9.999955e-01 6.015276e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 780 789 O_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.216405e-06 ; 0.348563 -3.216405e-06 9.999843e-01 4.567807e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 780 790 O_Lyso_100 CB_Lyso_102 1 0.000000e+00 2.044388e-06 ; 0.335645 -2.044388e-06 3.111485e-03 1.890243e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 791 + O_Lyso_100 CG_Lyso_102 1 0.000000e+00 4.369722e-06 ; 0.357578 -4.369722e-06 0.000000e+00 1.922791e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 792 + O_Lyso_100 SD_Lyso_102 1 0.000000e+00 1.964373e-06 ; 0.334530 -1.964373e-06 0.000000e+00 3.517594e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 780 793 + O_Lyso_100 CE_Lyso_102 1 0.000000e+00 4.508034e-06 ; 0.358508 -4.508034e-06 0.000000e+00 4.667981e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 780 794 O_Lyso_100 C_Lyso_102 1 1.566837e-03 2.757200e-06 ; 0.347462 2.225970e-01 9.979862e-01 1.376854e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 795 O_Lyso_100 O_Lyso_102 1 3.207357e-03 1.911954e-05 ; 0.425816 1.345108e-01 7.459447e-01 5.605366e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 796 O_Lyso_100 N_Lyso_103 1 4.818532e-04 2.016924e-07 ; 0.273503 2.877928e-01 1.000000e+00 3.934805e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 780 797 @@ -46264,7 +51798,6 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- O_Lyso_100 CE1_Lyso_104 1 2.515084e-03 6.428633e-06 ; 0.369767 2.459950e-01 1.638334e-01 3.743100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 810 O_Lyso_100 CE2_Lyso_104 1 2.515084e-03 6.428633e-06 ; 0.369767 2.459950e-01 1.638334e-01 3.743100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 811 O_Lyso_100 CZ_Lyso_104 1 9.020418e-04 2.860548e-06 ; 0.383298 7.111219e-02 5.661247e-03 5.208050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 812 - O_Lyso_100 C_Lyso_104 1 0.000000e+00 9.728565e-07 ; 0.315503 -9.728565e-07 4.542250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 813 O_Lyso_100 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 814 O_Lyso_100 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 820 O_Lyso_100 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 823 @@ -46345,8 +51878,11 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- N_Lyso_101 ND2_Lyso_101 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 6.371946e-01 8.709528e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 781 786 N_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.735959e-06 ; 0.352939 -3.735959e-06 9.999943e-01 9.999153e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 790 N_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.703149e-06 ; 0.365603 -5.703149e-06 3.808904e-01 1.869943e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 791 - N_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.054523e-06 ; 0.347066 -3.054523e-06 8.797825e-04 1.033219e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 792 + N_Lyso_101 CG_Lyso_102 1 0.000000e+00 2.777328e-06 ; 0.344325 -2.777328e-06 8.797825e-04 1.033219e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 792 + N_Lyso_101 SD_Lyso_102 1 0.000000e+00 7.335465e-07 ; 0.308167 -7.335465e-07 0.000000e+00 6.070247e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 781 793 + N_Lyso_101 CE_Lyso_102 1 0.000000e+00 3.170984e-06 ; 0.348150 -3.170984e-06 0.000000e+00 3.999912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 781 794 N_Lyso_101 C_Lyso_102 1 2.650024e-03 1.333136e-05 ; 0.413940 1.316937e-01 3.760909e-01 2.983542e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 781 795 + N_Lyso_101 O_Lyso_102 1 0.000000e+00 2.016916e-07 ; 0.276731 -2.016916e-07 0.000000e+00 1.224600e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 781 796 N_Lyso_101 N_Lyso_103 1 3.951877e-03 1.291139e-05 ; 0.385208 3.023944e-01 7.178869e-01 2.132820e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 781 797 N_Lyso_101 CA_Lyso_103 1 1.322728e-02 1.389252e-04 ; 0.467970 3.148477e-01 6.163147e-01 1.195995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 798 N_Lyso_101 CB_Lyso_103 1 1.102244e-02 1.176342e-04 ; 0.469219 2.582033e-01 3.002998e-01 2.088127e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 799 @@ -46362,6 +51898,8 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- N_Lyso_101 CE2_Lyso_104 1 1.180253e-03 4.911783e-06 ; 0.401061 7.090080e-02 5.638265e-03 2.088400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 781 811 CA_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.718847e-05 ; 0.443039 -5.718847e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 791 CA_Lyso_101 CG_Lyso_102 1 0.000000e+00 7.510547e-05 ; 0.453217 -7.510547e-05 8.116249e-01 8.641193e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 792 + CA_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.390313e-05 ; 0.393785 -1.390313e-05 0.000000e+00 9.334281e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 782 793 + CA_Lyso_101 CE_Lyso_102 1 0.000000e+00 1.759380e-05 ; 0.401587 -1.759380e-05 0.000000e+00 7.047433e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 794 CA_Lyso_101 C_Lyso_102 1 0.000000e+00 9.143103e-06 ; 0.380269 -9.143103e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 795 CA_Lyso_101 O_Lyso_102 1 0.000000e+00 5.100722e-05 ; 0.438836 -5.100722e-05 8.665614e-02 7.002536e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 782 796 CA_Lyso_101 N_Lyso_103 1 0.000000e+00 3.664533e-06 ; 0.352372 -3.664533e-06 1.000000e+00 4.414376e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 797 @@ -46370,6 +51908,7 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CA_Lyso_101 CG1_Lyso_103 1 0.000000e+00 1.544540e-04 ; 0.481282 -1.544540e-04 6.599353e-02 1.378317e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 800 CA_Lyso_101 CG2_Lyso_103 1 0.000000e+00 1.544540e-04 ; 0.481282 -1.544540e-04 6.599353e-02 1.378317e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 801 CA_Lyso_101 C_Lyso_103 1 1.064896e-02 1.430199e-04 ; 0.487545 1.982247e-01 7.630218e-01 1.682591e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 802 + CA_Lyso_101 O_Lyso_103 1 0.000000e+00 2.322380e-06 ; 0.339230 -2.322380e-06 0.000000e+00 2.622452e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 782 803 CA_Lyso_101 N_Lyso_104 1 6.074397e-03 2.834342e-05 ; 0.408782 3.254574e-01 9.999811e-01 1.906132e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 804 CA_Lyso_101 CA_Lyso_104 1 9.065607e-03 7.746882e-05 ; 0.452156 2.652204e-01 1.000000e+00 6.075205e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 782 805 CA_Lyso_101 CB_Lyso_104 1 3.409387e-03 1.091187e-05 ; 0.383887 2.663136e-01 9.999857e-01 5.948647e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 806 @@ -46378,12 +51917,11 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CA_Lyso_101 CD2_Lyso_104 1 5.219154e-03 2.534102e-05 ; 0.411501 2.687300e-01 4.153214e-01 2.358387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 809 CA_Lyso_101 CE1_Lyso_104 1 5.365331e-03 5.245132e-05 ; 0.462409 1.372071e-01 7.340716e-02 5.237240e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 810 CA_Lyso_101 CE2_Lyso_104 1 5.365331e-03 5.245132e-05 ; 0.462409 1.372071e-01 7.340716e-02 5.237240e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 811 - CA_Lyso_101 CZ_Lyso_104 1 0.000000e+00 1.601684e-05 ; 0.398457 -1.601684e-05 1.113920e-03 4.924065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 812 + CA_Lyso_101 CZ_Lyso_104 1 0.000000e+00 1.550340e-05 ; 0.397377 -1.550340e-05 1.113920e-03 4.924065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 812 CA_Lyso_101 C_Lyso_104 1 1.671558e-02 2.428543e-04 ; 0.493974 2.876321e-01 3.650586e-01 5.168425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 813 CA_Lyso_101 N_Lyso_105 1 1.286508e-02 1.290265e-04 ; 0.464385 3.206904e-01 6.896530e-01 4.553250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 815 CA_Lyso_101 CA_Lyso_105 1 3.928188e-02 1.190258e-03 ; 0.558352 3.241034e-01 7.364654e-01 3.741675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 782 816 CA_Lyso_101 CB_Lyso_105 1 2.670793e-02 5.586477e-04 ; 0.524908 3.192144e-01 6.703404e-01 2.918500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 817 - CA_Lyso_101 CG_Lyso_105 1 0.000000e+00 3.379304e-05 ; 0.424036 -3.379304e-05 9.590575e-04 6.104750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 818 CA_Lyso_101 NE_Lyso_145 1 8.774587e-03 9.687664e-05 ; 0.471881 1.986892e-01 6.592795e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 1142 CA_Lyso_101 CZ_Lyso_145 1 1.540647e-02 2.072445e-04 ; 0.487674 2.863278e-01 3.560107e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 1143 CA_Lyso_101 NH1_Lyso_145 1 6.702673e-03 3.307910e-05 ; 0.412621 3.395333e-01 9.910603e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 1144 @@ -46394,15 +51932,27 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CB_Lyso_101 CA_Lyso_102 1 0.000000e+00 2.689371e-05 ; 0.416042 -2.689371e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 790 CB_Lyso_101 CB_Lyso_102 1 0.000000e+00 1.813106e-05 ; 0.402595 -1.813106e-05 9.699117e-01 5.113145e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 791 CB_Lyso_101 CG_Lyso_102 1 3.735642e-03 4.115128e-05 ; 0.471704 8.477876e-02 6.756732e-01 1.322035e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 792 + CB_Lyso_101 SD_Lyso_102 1 0.000000e+00 6.223466e-06 ; 0.368273 -6.223466e-06 0.000000e+00 1.272350e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 783 793 + CB_Lyso_101 CE_Lyso_102 1 0.000000e+00 7.884921e-06 ; 0.375607 -7.884921e-06 0.000000e+00 1.322203e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 794 CB_Lyso_101 C_Lyso_102 1 0.000000e+00 9.140213e-05 ; 0.460695 -9.140213e-05 3.178163e-02 5.838813e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 795 + CB_Lyso_101 O_Lyso_102 1 0.000000e+00 1.929560e-06 ; 0.334032 -1.929560e-06 0.000000e+00 2.273671e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 783 796 + CB_Lyso_101 N_Lyso_103 1 0.000000e+00 3.002851e-06 ; 0.346573 -3.002851e-06 0.000000e+00 9.072815e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 797 + CB_Lyso_101 CA_Lyso_103 1 0.000000e+00 2.556601e-05 ; 0.414291 -2.556601e-05 0.000000e+00 1.244681e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 798 + CB_Lyso_101 CB_Lyso_103 1 0.000000e+00 2.649969e-05 ; 0.415531 -2.649969e-05 0.000000e+00 9.395617e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 799 + CB_Lyso_101 CG1_Lyso_103 1 0.000000e+00 1.256783e-05 ; 0.390486 -1.256783e-05 0.000000e+00 5.753873e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 800 + CB_Lyso_101 CG2_Lyso_103 1 0.000000e+00 1.256783e-05 ; 0.390486 -1.256783e-05 0.000000e+00 5.753873e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 801 + CB_Lyso_101 C_Lyso_103 1 0.000000e+00 3.357350e-06 ; 0.349811 -3.357350e-06 0.000000e+00 2.056753e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 802 + CB_Lyso_101 O_Lyso_103 1 0.000000e+00 2.442021e-06 ; 0.340653 -2.442021e-06 0.000000e+00 3.209184e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 783 803 + CB_Lyso_101 N_Lyso_104 1 0.000000e+00 3.891516e-06 ; 0.354141 -3.891516e-06 0.000000e+00 2.114200e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 804 CB_Lyso_101 CA_Lyso_104 1 0.000000e+00 2.348201e-04 ; 0.498381 -2.348201e-04 2.481421e-02 9.673137e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 805 CB_Lyso_101 CB_Lyso_104 1 1.200184e-02 1.632077e-04 ; 0.488557 2.206454e-01 5.393339e-01 7.725560e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 806 + CB_Lyso_101 CG_Lyso_104 1 0.000000e+00 6.934281e-06 ; 0.371607 -6.934281e-06 0.000000e+00 2.678730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 807 CB_Lyso_101 CD1_Lyso_104 1 2.733878e-03 2.495306e-05 ; 0.457149 7.488151e-02 1.830790e-02 4.333670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 808 CB_Lyso_101 CD2_Lyso_104 1 2.733878e-03 2.495306e-05 ; 0.457149 7.488151e-02 1.830790e-02 4.333670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 809 - CB_Lyso_101 CE1_Lyso_104 1 0.000000e+00 8.245359e-06 ; 0.377008 -8.245359e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 810 - CB_Lyso_101 CE2_Lyso_104 1 0.000000e+00 8.245359e-06 ; 0.377008 -8.245359e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 811 - CB_Lyso_101 CB_Lyso_105 1 0.000000e+00 2.409891e-05 ; 0.412255 -2.409891e-05 3.671500e-05 7.251525e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 817 - CB_Lyso_101 CD_Lyso_145 1 0.000000e+00 1.971848e-05 ; 0.405421 -1.971848e-05 2.349725e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 1141 + CB_Lyso_101 CE1_Lyso_104 1 0.000000e+00 4.550545e-06 ; 0.358789 -4.550545e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 810 + CB_Lyso_101 CE2_Lyso_104 1 0.000000e+00 4.550545e-06 ; 0.358789 -4.550545e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 811 + CB_Lyso_101 CG_Lyso_105 1 0.000000e+00 1.600459e-05 ; 0.398432 -1.600459e-05 0.000000e+00 1.831217e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 818 + CB_Lyso_101 NE2_Lyso_105 1 0.000000e+00 6.886880e-06 ; 0.371394 -6.886880e-06 0.000000e+00 2.559187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 783 821 CB_Lyso_101 NE_Lyso_145 1 5.980923e-03 4.767248e-05 ; 0.446941 1.875895e-01 5.324883e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 1142 CB_Lyso_101 CZ_Lyso_145 1 7.465649e-03 8.034838e-05 ; 0.469878 1.734195e-01 4.054074e-02 9.140000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 1143 CB_Lyso_101 NH1_Lyso_145 1 7.812366e-03 4.620593e-05 ; 0.425258 3.302231e-01 8.285041e-01 2.893250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 1144 @@ -46411,17 +51961,31 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CB_Lyso_101 CB_Lyso_149 1 1.605566e-02 1.910243e-04 ; 0.477797 3.373709e-01 9.506684e-01 2.499250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 1175 CB_Lyso_101 CG1_Lyso_149 1 3.491342e-03 8.966637e-06 ; 0.370061 3.398561e-01 9.972357e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 1176 CB_Lyso_101 CG2_Lyso_149 1 3.491342e-03 8.966637e-06 ; 0.370061 3.398561e-01 9.972357e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 1177 - CB_Lyso_101 CZ_Lyso_161 1 0.000000e+00 6.605635e-06 ; 0.370106 -6.605635e-06 1.088325e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 1271 CB_Lyso_101 OH_Lyso_161 1 4.086223e-03 2.341585e-05 ; 0.423024 1.782683e-01 4.450539e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 783 1272 CG_Lyso_101 O_Lyso_101 1 0.000000e+00 1.914495e-06 ; 0.333814 -1.914495e-06 1.000000e+00 6.936196e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 788 CG_Lyso_101 N_Lyso_102 1 0.000000e+00 7.552246e-06 ; 0.374260 -7.552246e-06 1.000000e+00 8.291539e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 789 CG_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.295652e-05 ; 0.423151 -3.295652e-05 9.987763e-01 4.608868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 790 - CG_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.247114e-06 ; 0.363073 -5.247114e-06 4.979725e-04 5.266690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 791 + CG_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.218511e-06 ; 0.356530 -4.218511e-06 4.979725e-04 5.266690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 791 CG_Lyso_101 CG_Lyso_102 1 0.000000e+00 8.293274e-05 ; 0.456976 -8.293274e-05 8.056837e-03 2.961262e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 792 + CG_Lyso_101 SD_Lyso_102 1 0.000000e+00 3.103197e-06 ; 0.347523 -3.103197e-06 0.000000e+00 4.278927e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 784 793 + CG_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.146253e-06 ; 0.337008 -2.146253e-06 0.000000e+00 5.969420e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 794 + CG_Lyso_101 C_Lyso_102 1 0.000000e+00 2.098363e-06 ; 0.336375 -2.098363e-06 0.000000e+00 1.468022e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 795 + CG_Lyso_101 O_Lyso_102 1 0.000000e+00 7.564395e-07 ; 0.308957 -7.564395e-07 0.000000e+00 1.073087e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 796 + CG_Lyso_101 N_Lyso_103 1 0.000000e+00 7.756864e-07 ; 0.309604 -7.756864e-07 0.000000e+00 1.749920e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 797 + CG_Lyso_101 CA_Lyso_103 1 0.000000e+00 7.502337e-06 ; 0.374053 -7.502337e-06 0.000000e+00 3.459145e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 798 + CG_Lyso_101 CB_Lyso_103 1 0.000000e+00 8.080435e-06 ; 0.376374 -8.080435e-06 0.000000e+00 3.094301e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 799 + CG_Lyso_101 CG1_Lyso_103 1 0.000000e+00 3.251749e-06 ; 0.348880 -3.251749e-06 0.000000e+00 2.562164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 800 + CG_Lyso_101 CG2_Lyso_103 1 0.000000e+00 3.251749e-06 ; 0.348880 -3.251749e-06 0.000000e+00 2.562164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 801 + CG_Lyso_101 C_Lyso_103 1 0.000000e+00 2.881135e-06 ; 0.345380 -2.881135e-06 0.000000e+00 2.934923e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 802 + CG_Lyso_101 O_Lyso_103 1 0.000000e+00 4.253625e-07 ; 0.294485 -4.253625e-07 0.000000e+00 9.130072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 803 + CG_Lyso_101 CA_Lyso_104 1 0.000000e+00 1.416889e-05 ; 0.394407 -1.416889e-05 0.000000e+00 2.522345e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 805 CG_Lyso_101 CB_Lyso_104 1 3.799047e-03 3.746945e-05 ; 0.463092 9.629682e-02 2.670695e-02 4.186725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 806 - CG_Lyso_101 CD1_Lyso_104 1 0.000000e+00 4.143298e-06 ; 0.355996 -4.143298e-06 4.302750e-05 2.102847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 808 - CG_Lyso_101 CD2_Lyso_104 1 0.000000e+00 4.143298e-06 ; 0.355996 -4.143298e-06 4.302750e-05 2.102847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 809 - CG_Lyso_101 CB_Lyso_105 1 0.000000e+00 9.062447e-06 ; 0.379989 -9.062447e-06 8.603000e-05 2.058425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 817 + CG_Lyso_101 CD1_Lyso_104 1 0.000000e+00 2.733758e-06 ; 0.343872 -2.733758e-06 0.000000e+00 2.025110e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 808 + CG_Lyso_101 CD2_Lyso_104 1 0.000000e+00 2.733758e-06 ; 0.343872 -2.733758e-06 0.000000e+00 2.025110e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 809 + CG_Lyso_101 CE1_Lyso_104 1 0.000000e+00 3.079479e-06 ; 0.347301 -3.079479e-06 0.000000e+00 4.835852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 810 + CG_Lyso_101 CE2_Lyso_104 1 0.000000e+00 3.079479e-06 ; 0.347301 -3.079479e-06 0.000000e+00 4.835852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 811 + CG_Lyso_101 CZ_Lyso_104 1 0.000000e+00 3.125788e-06 ; 0.347734 -3.125788e-06 0.000000e+00 5.433857e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 812 + CG_Lyso_101 NE2_Lyso_105 1 0.000000e+00 2.796028e-06 ; 0.344518 -2.796028e-06 0.000000e+00 2.376617e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 784 821 CG_Lyso_101 CG_Lyso_145 1 9.129407e-03 6.823041e-05 ; 0.442170 3.053846e-01 5.137126e-01 1.551750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 1140 CG_Lyso_101 CD_Lyso_145 1 1.012704e-02 8.222036e-05 ; 0.448314 3.118359e-01 5.816116e-01 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 1141 CG_Lyso_101 NE_Lyso_145 1 2.674473e-03 5.263251e-06 ; 0.353999 3.397523e-01 9.952443e-01 4.776000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 1142 @@ -46432,8 +51996,6 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CG_Lyso_101 CB_Lyso_149 1 1.153879e-02 9.955568e-05 ; 0.452881 3.343445e-01 8.968851e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 1175 CG_Lyso_101 CG1_Lyso_149 1 1.597326e-03 1.876874e-06 ; 0.324843 3.398538e-01 9.971913e-01 2.498000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 1176 CG_Lyso_101 CG2_Lyso_149 1 1.597326e-03 1.876874e-06 ; 0.324843 3.398538e-01 9.971913e-01 2.498000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 1177 - CG_Lyso_101 CE1_Lyso_161 1 0.000000e+00 3.545589e-06 ; 0.351405 -3.545589e-06 1.327775e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1269 - CG_Lyso_101 CE2_Lyso_161 1 0.000000e+00 3.545589e-06 ; 0.351405 -3.545589e-06 1.327775e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1270 CG_Lyso_101 CZ_Lyso_161 1 3.889116e-03 2.357811e-05 ; 0.427015 1.603736e-01 3.154040e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1271 CG_Lyso_101 OH_Lyso_161 1 2.665011e-03 5.924338e-06 ; 0.361263 2.997079e-01 4.605532e-01 1.323250e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 784 1272 OD1_Lyso_101 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 785 @@ -46441,19 +52003,30 @@ OD1_Lyso_101 C_Lyso_101 1 0.000000e+00 3.334243e-07 ; 0.288569 -3.334243e- OD1_Lyso_101 O_Lyso_101 1 0.000000e+00 4.313827e-07 ; 0.294830 -4.313827e-07 9.999994e-01 5.392022e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 788 OD1_Lyso_101 N_Lyso_102 1 0.000000e+00 6.944471e-06 ; 0.371652 -6.944471e-06 9.747655e-01 2.995643e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 789 OD1_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.305743e-05 ; 0.391731 -1.305743e-05 9.354272e-01 2.505945e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 790 -OD1_Lyso_101 CB_Lyso_102 1 0.000000e+00 2.343129e-06 ; 0.339482 -2.343129e-06 1.729925e-04 3.305474e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 791 +OD1_Lyso_101 CB_Lyso_102 1 0.000000e+00 1.690058e-06 ; 0.330363 -1.690058e-06 1.729925e-04 3.305474e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 791 OD1_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.652306e-06 ; 0.352274 -3.652306e-06 4.370908e-03 2.164133e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 792 -OD1_Lyso_101 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 796 -OD1_Lyso_101 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 803 -OD1_Lyso_101 CA_Lyso_104 1 0.000000e+00 5.021157e-06 ; 0.361743 -5.021157e-06 6.637725e-04 2.603632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 805 +OD1_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.001464e-06 ; 0.316266 -1.001464e-06 0.000000e+00 4.765340e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 785 793 +OD1_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.713580e-06 ; 0.343660 -2.713580e-06 0.000000e+00 6.212122e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 794 +OD1_Lyso_101 C_Lyso_102 1 0.000000e+00 7.088425e-07 ; 0.307288 -7.088425e-07 0.000000e+00 8.942862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 795 +OD1_Lyso_101 O_Lyso_102 1 0.000000e+00 1.034657e-05 ; 0.384208 -1.034657e-05 0.000000e+00 2.023753e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 796 +OD1_Lyso_101 N_Lyso_103 1 0.000000e+00 3.497927e-07 ; 0.289724 -3.497927e-07 0.000000e+00 2.038936e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 797 +OD1_Lyso_101 CA_Lyso_103 1 0.000000e+00 2.871391e-06 ; 0.345282 -2.871391e-06 0.000000e+00 3.589348e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 798 +OD1_Lyso_101 CB_Lyso_103 1 0.000000e+00 4.427100e-06 ; 0.357967 -4.427100e-06 0.000000e+00 3.073990e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 799 +OD1_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.949269e-06 ; 0.346053 -2.949269e-06 0.000000e+00 2.205682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 800 +OD1_Lyso_101 CG2_Lyso_103 1 0.000000e+00 2.949269e-06 ; 0.346053 -2.949269e-06 0.000000e+00 2.205682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 801 +OD1_Lyso_101 C_Lyso_103 1 0.000000e+00 9.473605e-07 ; 0.314806 -9.473605e-07 0.000000e+00 3.735802e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 802 +OD1_Lyso_101 O_Lyso_103 1 0.000000e+00 9.181727e-06 ; 0.380403 -9.181727e-06 0.000000e+00 2.410369e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 803 +OD1_Lyso_101 CA_Lyso_104 1 0.000000e+00 4.529102e-06 ; 0.358647 -4.529102e-06 6.637725e-04 2.603632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 805 OD1_Lyso_101 CB_Lyso_104 1 1.887578e-03 8.159318e-06 ; 0.403607 1.091681e-01 2.510893e-02 3.072652e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 806 -OD1_Lyso_101 CD1_Lyso_104 1 0.000000e+00 1.083379e-06 ; 0.318345 -1.083379e-06 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 808 -OD1_Lyso_101 CD2_Lyso_104 1 0.000000e+00 1.083379e-06 ; 0.318345 -1.083379e-06 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 809 -OD1_Lyso_101 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 814 -OD1_Lyso_101 CA_Lyso_105 1 0.000000e+00 5.443797e-06 ; 0.364188 -5.443797e-06 1.887750e-04 2.142775e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 816 +OD1_Lyso_101 CD1_Lyso_104 1 0.000000e+00 8.695909e-07 ; 0.312567 -8.695909e-07 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 808 +OD1_Lyso_101 CD2_Lyso_104 1 0.000000e+00 8.695909e-07 ; 0.312567 -8.695909e-07 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 809 +OD1_Lyso_101 CE1_Lyso_104 1 0.000000e+00 9.684616e-07 ; 0.315384 -9.684616e-07 0.000000e+00 4.414557e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 810 +OD1_Lyso_101 CE2_Lyso_104 1 0.000000e+00 9.684616e-07 ; 0.315384 -9.684616e-07 0.000000e+00 4.414557e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 811 +OD1_Lyso_101 CZ_Lyso_104 1 0.000000e+00 9.900344e-07 ; 0.315964 -9.900344e-07 0.000000e+00 5.236137e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 812 +OD1_Lyso_101 O_Lyso_104 1 0.000000e+00 3.062804e-06 ; 0.347144 -3.062804e-06 0.000000e+00 1.652387e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 814 OD1_Lyso_101 CB_Lyso_105 1 5.145999e-03 2.727955e-05 ; 0.417569 2.426846e-01 1.537226e-01 2.859025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 817 -OD1_Lyso_101 CG_Lyso_105 1 0.000000e+00 2.181720e-06 ; 0.337469 -2.181720e-06 8.405000e-04 7.055025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 818 OD1_Lyso_101 OE1_Lyso_105 1 5.015755e-03 2.328464e-05 ; 0.408434 2.701115e-01 6.806369e-01 3.763580e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 820 +OD1_Lyso_101 NE2_Lyso_105 1 0.000000e+00 8.680794e-07 ; 0.312522 -8.680794e-07 0.000000e+00 2.001530e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 785 821 OD1_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 823 OD1_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 831 OD1_Lyso_101 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 835 @@ -46507,7 +52080,6 @@ OD1_Lyso_101 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1128 OD1_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1133 OD1_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1136 -OD1_Lyso_101 CB_Lyso_145 1 0.000000e+00 2.600416e-06 ; 0.342442 -2.600416e-06 2.159350e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1139 OD1_Lyso_101 CG_Lyso_145 1 3.032768e-03 7.045893e-06 ; 0.363929 3.263490e-01 7.689876e-01 4.560000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1140 OD1_Lyso_101 CD_Lyso_145 1 3.163499e-03 7.415712e-06 ; 0.364472 3.373826e-01 9.508812e-01 4.258750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1141 OD1_Lyso_101 NE_Lyso_145 1 3.636486e-04 9.723551e-08 ; 0.253819 3.400000e-01 1.000000e+00 2.499000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 1142 @@ -46542,10 +52114,33 @@ OD1_Lyso_101 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- ND2_Lyso_101 C_Lyso_101 1 0.000000e+00 4.207646e-05 ; 0.431854 -4.207646e-05 9.999961e-01 9.436780e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 787 ND2_Lyso_101 O_Lyso_101 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 1.024367e-01 2.449583e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 788 ND2_Lyso_101 N_Lyso_102 1 0.000000e+00 4.396302e-06 ; 0.357759 -4.396302e-06 3.108030e-03 4.006859e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 789 -ND2_Lyso_101 CA_Lyso_102 1 0.000000e+00 2.014640e-05 ; 0.406147 -2.014640e-05 1.328375e-04 2.949155e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 790 -ND2_Lyso_101 CB_Lyso_104 1 0.000000e+00 8.398447e-06 ; 0.377587 -8.398447e-06 6.243850e-04 5.288338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 806 -ND2_Lyso_101 CA_Lyso_145 1 0.000000e+00 1.407440e-05 ; 0.394187 -1.407440e-05 8.602025e-04 1.914750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 1138 -ND2_Lyso_101 CB_Lyso_145 1 0.000000e+00 8.209176e-06 ; 0.376870 -8.209176e-06 2.068750e-04 2.496750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1139 +ND2_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.539291e-05 ; 0.397140 -1.539291e-05 1.328375e-04 2.949155e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 790 +ND2_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.742783e-06 ; 0.360028 -4.742783e-06 0.000000e+00 4.183488e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 791 +ND2_Lyso_101 CG_Lyso_102 1 0.000000e+00 8.918633e-06 ; 0.379482 -8.918633e-06 0.000000e+00 2.630202e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 792 +ND2_Lyso_101 SD_Lyso_102 1 0.000000e+00 2.577823e-06 ; 0.342193 -2.577823e-06 0.000000e+00 5.913640e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 786 793 +ND2_Lyso_101 CE_Lyso_102 1 0.000000e+00 5.321299e-06 ; 0.363498 -5.321299e-06 0.000000e+00 8.218810e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 794 +ND2_Lyso_101 C_Lyso_102 1 0.000000e+00 2.646707e-06 ; 0.342946 -2.646707e-06 0.000000e+00 1.030536e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 795 +ND2_Lyso_101 O_Lyso_102 1 0.000000e+00 2.496442e-06 ; 0.341279 -2.496442e-06 0.000000e+00 9.273798e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 796 +ND2_Lyso_101 N_Lyso_103 1 0.000000e+00 1.016384e-06 ; 0.316656 -1.016384e-06 0.000000e+00 2.481683e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 797 +ND2_Lyso_101 CA_Lyso_103 1 0.000000e+00 1.005795e-05 ; 0.383303 -1.005795e-05 0.000000e+00 5.715245e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 798 +ND2_Lyso_101 CB_Lyso_103 1 0.000000e+00 1.393361e-05 ; 0.393857 -1.393361e-05 0.000000e+00 4.663851e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 799 +ND2_Lyso_101 CG1_Lyso_103 1 0.000000e+00 8.854158e-06 ; 0.379253 -8.854158e-06 0.000000e+00 3.205421e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 800 +ND2_Lyso_101 CG2_Lyso_103 1 0.000000e+00 8.854158e-06 ; 0.379253 -8.854158e-06 0.000000e+00 3.205421e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 801 +ND2_Lyso_101 C_Lyso_103 1 0.000000e+00 1.363635e-06 ; 0.324508 -1.363635e-06 0.000000e+00 6.733353e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 802 +ND2_Lyso_101 O_Lyso_103 1 0.000000e+00 2.285552e-06 ; 0.338779 -2.285552e-06 0.000000e+00 1.235061e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 803 +ND2_Lyso_101 CA_Lyso_104 1 0.000000e+00 1.541290e-05 ; 0.397183 -1.541290e-05 0.000000e+00 4.722630e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 805 +ND2_Lyso_101 CB_Lyso_104 1 0.000000e+00 7.589232e-06 ; 0.374412 -7.589232e-06 6.243850e-04 5.288338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 806 +ND2_Lyso_101 CG_Lyso_104 1 0.000000e+00 2.780372e-06 ; 0.344357 -2.780372e-06 0.000000e+00 2.284720e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 807 +ND2_Lyso_101 CD1_Lyso_104 1 0.000000e+00 3.037559e-06 ; 0.346905 -3.037559e-06 0.000000e+00 4.366975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 808 +ND2_Lyso_101 CD2_Lyso_104 1 0.000000e+00 3.037559e-06 ; 0.346905 -3.037559e-06 0.000000e+00 4.366975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 809 +ND2_Lyso_101 CE1_Lyso_104 1 0.000000e+00 2.485673e-06 ; 0.341157 -2.485673e-06 0.000000e+00 8.829950e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 810 +ND2_Lyso_101 CE2_Lyso_104 1 0.000000e+00 2.485673e-06 ; 0.341157 -2.485673e-06 0.000000e+00 8.829950e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 811 +ND2_Lyso_101 CZ_Lyso_104 1 0.000000e+00 4.830124e-06 ; 0.360576 -4.830124e-06 0.000000e+00 9.591260e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 812 +ND2_Lyso_101 CG_Lyso_105 1 0.000000e+00 6.816396e-06 ; 0.371076 -6.816396e-06 0.000000e+00 2.379407e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 818 +ND2_Lyso_101 CD_Lyso_105 1 0.000000e+00 2.798565e-06 ; 0.344544 -2.798565e-06 0.000000e+00 2.391857e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 819 +ND2_Lyso_101 OE1_Lyso_105 1 0.000000e+00 8.797870e-07 ; 0.312871 -8.797870e-07 0.000000e+00 2.195877e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 820 +ND2_Lyso_101 NE2_Lyso_105 1 0.000000e+00 3.029706e-06 ; 0.346830 -3.029706e-06 0.000000e+00 4.296667e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 786 821 +ND2_Lyso_101 CE_Lyso_106 1 0.000000e+00 4.791979e-06 ; 0.360338 -4.791979e-06 0.000000e+00 1.583315e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 829 ND2_Lyso_101 CG_Lyso_145 1 8.896583e-03 6.449423e-05 ; 0.439929 3.068072e-01 5.279697e-01 4.995250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1140 ND2_Lyso_101 CD_Lyso_145 1 9.590291e-03 7.843896e-05 ; 0.448866 2.931378e-01 4.058577e-01 5.000500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1141 ND2_Lyso_101 NE_Lyso_145 1 3.626292e-03 9.777413e-06 ; 0.373073 3.362340e-01 9.300963e-01 2.502000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 1142 @@ -46556,31 +52151,34 @@ ND2_Lyso_101 CA_Lyso_149 1 1.285681e-02 1.710279e-04 ; 0.486768 2.416235e- ND2_Lyso_101 CB_Lyso_149 1 1.140400e-02 1.010824e-04 ; 0.454921 3.216468e-01 7.024620e-01 2.499750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 1175 ND2_Lyso_101 CG1_Lyso_149 1 1.407611e-03 1.458331e-06 ; 0.318099 3.396639e-01 9.935530e-01 2.500750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 1176 ND2_Lyso_101 CG2_Lyso_149 1 1.407611e-03 1.458331e-06 ; 0.318099 3.396639e-01 9.935530e-01 2.500750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 1177 -ND2_Lyso_101 CD1_Lyso_161 1 0.000000e+00 3.193215e-06 ; 0.348353 -3.193215e-06 3.212175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1267 -ND2_Lyso_101 CD2_Lyso_161 1 0.000000e+00 3.193215e-06 ; 0.348353 -3.193215e-06 3.212175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1268 ND2_Lyso_101 CE1_Lyso_161 1 5.579088e-03 2.740545e-05 ; 0.412299 2.839418e-01 3.400349e-01 5.750000e-08 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1269 ND2_Lyso_101 CE2_Lyso_161 1 5.579088e-03 2.740545e-05 ; 0.412299 2.839418e-01 3.400349e-01 5.750000e-08 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1270 ND2_Lyso_101 CZ_Lyso_161 1 4.045561e-03 1.250513e-05 ; 0.381667 3.271971e-01 7.816392e-01 2.498000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1271 ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e-01 9.240422e-01 4.898250e-05 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 786 1272 C_Lyso_101 CG_Lyso_102 1 0.000000e+00 2.954582e-05 ; 0.419316 -2.954582e-05 9.999674e-01 9.996250e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 792 + C_Lyso_101 SD_Lyso_102 1 0.000000e+00 3.482660e-06 ; 0.350881 -3.482660e-06 0.000000e+00 1.808273e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 787 793 + C_Lyso_101 CE_Lyso_102 1 0.000000e+00 3.689545e-06 ; 0.352572 -3.689545e-06 0.000000e+00 7.148211e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 794 C_Lyso_101 O_Lyso_102 1 0.000000e+00 4.408372e-06 ; 0.357841 -4.408372e-06 9.999737e-01 8.997959e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 787 796 C_Lyso_101 N_Lyso_103 1 0.000000e+00 8.847106e-07 ; 0.313016 -8.847106e-07 9.999938e-01 9.396509e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 797 C_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.226714e-06 ; 0.356588 -4.226714e-06 9.999967e-01 7.320210e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 798 C_Lyso_101 CB_Lyso_103 1 0.000000e+00 2.011768e-05 ; 0.406099 -2.011768e-05 8.365126e-01 2.650386e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 799 - C_Lyso_101 CG1_Lyso_103 1 0.000000e+00 4.491362e-06 ; 0.358397 -4.491362e-06 1.470297e-03 1.636261e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 800 - C_Lyso_101 CG2_Lyso_103 1 0.000000e+00 4.491362e-06 ; 0.358397 -4.491362e-06 1.470297e-03 1.636261e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 801 + C_Lyso_101 CG1_Lyso_103 1 0.000000e+00 3.936925e-06 ; 0.354484 -3.936925e-06 1.135700e-04 1.089863e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 800 + C_Lyso_101 CG2_Lyso_103 1 0.000000e+00 3.936925e-06 ; 0.354484 -3.936925e-06 1.135700e-04 1.089863e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 801 C_Lyso_101 C_Lyso_103 1 3.663596e-03 1.731700e-05 ; 0.409664 1.937682e-01 9.760054e-01 2.344969e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 802 + C_Lyso_101 O_Lyso_103 1 0.000000e+00 5.162860e-07 ; 0.299278 -5.162860e-07 0.000000e+00 2.056176e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 787 803 C_Lyso_101 N_Lyso_104 1 2.175201e-03 3.696811e-06 ; 0.345452 3.199716e-01 9.999940e-01 2.118377e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 804 C_Lyso_101 CA_Lyso_104 1 5.159216e-03 2.167072e-05 ; 0.401681 3.070677e-01 1.000000e+00 2.715462e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 805 C_Lyso_101 CB_Lyso_104 1 3.385961e-03 9.092332e-06 ; 0.372820 3.152308e-01 9.999233e-01 2.320555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 806 C_Lyso_101 CG_Lyso_104 1 4.452117e-03 2.960549e-05 ; 0.433645 1.673789e-01 3.609196e-02 1.386975e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 807 C_Lyso_101 CD1_Lyso_104 1 3.462574e-03 1.983280e-05 ; 0.422991 1.511312e-01 2.640152e-02 1.158975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 808 C_Lyso_101 CD2_Lyso_104 1 3.462574e-03 1.983280e-05 ; 0.422991 1.511312e-01 2.640152e-02 1.158975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 809 + C_Lyso_101 CE1_Lyso_104 1 0.000000e+00 2.798596e-06 ; 0.344544 -2.798596e-06 0.000000e+00 2.384212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 810 + C_Lyso_101 CE2_Lyso_104 1 0.000000e+00 2.798596e-06 ; 0.344544 -2.798596e-06 0.000000e+00 2.384212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 811 + C_Lyso_101 CZ_Lyso_104 1 0.000000e+00 2.770309e-06 ; 0.344253 -2.770309e-06 0.000000e+00 2.220317e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 812 C_Lyso_101 C_Lyso_104 1 7.694664e-03 4.628057e-05 ; 0.426450 3.198310e-01 6.783419e-01 2.223575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 813 C_Lyso_101 N_Lyso_105 1 3.550443e-03 9.283371e-06 ; 0.371168 3.394684e-01 9.898224e-01 3.997750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 815 C_Lyso_101 CA_Lyso_105 1 1.217915e-02 1.093123e-04 ; 0.455871 3.392380e-01 9.854445e-01 1.749300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 816 C_Lyso_101 CB_Lyso_105 1 7.095587e-03 3.707799e-05 ; 0.416570 3.394693e-01 9.898397e-01 2.663225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 817 - C_Lyso_101 CE_Lyso_106 1 0.000000e+00 8.029640e-06 ; 0.376176 -8.029640e-06 1.487750e-05 2.145750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 829 C_Lyso_101 NE_Lyso_145 1 1.921176e-03 9.564743e-06 ; 0.413223 9.647194e-02 9.222375e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 1142 C_Lyso_101 CZ_Lyso_145 1 5.673564e-03 3.678352e-05 ; 0.431817 2.187754e-01 9.703531e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 1143 C_Lyso_101 NH1_Lyso_145 1 3.463595e-03 9.069340e-06 ; 0.371257 3.306881e-01 8.359505e-01 5.645000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 1144 @@ -46590,11 +52188,15 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 788 O_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999688e-01 9.999408e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 791 O_Lyso_101 CG_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.431982e-01 6.485946e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 792 + O_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.910490e-06 ; 0.333756 -1.910490e-06 0.000000e+00 9.140427e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 788 793 + O_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.251839e-06 ; 0.338359 -2.251839e-06 0.000000e+00 4.401742e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 794 O_Lyso_101 C_Lyso_102 1 0.000000e+00 4.793347e-07 ; 0.297431 -4.793347e-07 1.000000e+00 9.781785e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 795 O_Lyso_101 O_Lyso_102 1 0.000000e+00 2.656784e-06 ; 0.343054 -2.656784e-06 9.999968e-01 8.563736e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 796 O_Lyso_101 N_Lyso_103 1 0.000000e+00 1.832622e-06 ; 0.332600 -1.832622e-06 9.999787e-01 5.825959e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 797 O_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.646998e-06 ; 0.359416 -4.646998e-06 9.994851e-01 4.410015e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 798 O_Lyso_101 CB_Lyso_103 1 0.000000e+00 6.701026e-05 ; 0.448930 -6.701026e-05 1.992913e-02 2.560645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 799 + O_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.811979e-06 ; 0.344681 -2.811979e-06 0.000000e+00 1.356363e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 800 + O_Lyso_101 CG2_Lyso_103 1 0.000000e+00 2.811979e-06 ; 0.344681 -2.811979e-06 0.000000e+00 1.356363e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 801 O_Lyso_101 C_Lyso_103 1 2.053166e-03 4.719666e-06 ; 0.363285 2.232939e-01 9.157384e-01 1.246552e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 802 O_Lyso_101 O_Lyso_103 1 2.706832e-03 1.753296e-05 ; 0.431750 1.044737e-01 3.734758e-01 5.002400e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 803 O_Lyso_101 N_Lyso_104 1 7.643154e-04 4.523581e-07 ; 0.289758 3.228516e-01 9.999071e-01 2.004002e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 804 @@ -46603,13 +52205,15 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 CG_Lyso_104 1 2.987634e-03 1.085306e-05 ; 0.392077 2.056092e-01 7.531818e-02 6.422125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 807 O_Lyso_101 CD1_Lyso_104 1 1.390268e-03 4.603067e-06 ; 0.386063 1.049760e-01 1.999806e-02 2.652812e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 808 O_Lyso_101 CD2_Lyso_104 1 1.390268e-03 4.603067e-06 ; 0.386063 1.049760e-01 1.999806e-02 2.652812e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 809 + O_Lyso_101 CE1_Lyso_104 1 0.000000e+00 9.656678e-07 ; 0.315308 -9.656678e-07 0.000000e+00 4.318050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 810 + O_Lyso_101 CE2_Lyso_104 1 0.000000e+00 9.656678e-07 ; 0.315308 -9.656678e-07 0.000000e+00 4.318050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 811 + O_Lyso_101 CZ_Lyso_104 1 0.000000e+00 9.611604e-07 ; 0.315186 -9.611604e-07 0.000000e+00 4.166775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 812 O_Lyso_101 C_Lyso_104 1 1.810215e-03 2.410384e-06 ; 0.331685 3.398708e-01 9.975174e-01 5.180425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 813 O_Lyso_101 O_Lyso_104 1 6.284715e-03 3.636785e-05 ; 0.423713 2.715148e-01 5.589851e-01 3.008557e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 814 O_Lyso_101 N_Lyso_105 1 4.468377e-04 1.468121e-07 ; 0.262685 3.399991e-01 9.999818e-01 9.263250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 815 O_Lyso_101 CA_Lyso_105 1 2.490674e-03 4.561365e-06 ; 0.349781 3.400000e-01 1.000000e+00 2.289300e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 816 O_Lyso_101 CB_Lyso_105 1 1.383276e-03 1.406974e-06 ; 0.317124 3.399944e-01 9.998927e-01 4.618625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 817 O_Lyso_101 CG_Lyso_105 1 3.840149e-03 1.600453e-05 ; 0.401158 2.303526e-01 1.212495e-01 3.750875e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 818 - O_Lyso_101 CD_Lyso_105 1 0.000000e+00 1.114675e-06 ; 0.319102 -1.114675e-06 1.479050e-04 3.328175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 819 O_Lyso_101 OE1_Lyso_105 1 7.196681e-03 4.227692e-05 ; 0.424778 3.062677e-01 5.225163e-01 1.147213e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 820 O_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 823 O_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 831 @@ -46664,7 +52268,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1128 O_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1133 O_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1136 - O_Lyso_101 CD_Lyso_145 1 0.000000e+00 3.451681e-06 ; 0.350619 -3.451681e-06 1.362500e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 1141 O_Lyso_101 NE_Lyso_145 1 1.917298e-03 4.532267e-06 ; 0.364982 2.027700e-01 7.131372e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 1142 O_Lyso_101 CZ_Lyso_145 1 2.917735e-03 7.064307e-06 ; 0.366441 3.012744e-01 4.746480e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 1143 O_Lyso_101 NH1_Lyso_145 1 6.165767e-04 2.803801e-07 ; 0.277306 3.389745e-01 9.804599e-01 2.500000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 1144 @@ -46694,20 +52297,19 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- N_Lyso_102 CE_Lyso_102 1 0.000000e+00 4.456617e-05 ; 0.433927 -4.456617e-05 5.832895e-03 2.031796e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 794 N_Lyso_102 CA_Lyso_103 1 0.000000e+00 4.349682e-06 ; 0.357441 -4.349682e-06 9.999942e-01 9.999649e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 798 N_Lyso_102 CB_Lyso_103 1 0.000000e+00 1.125763e-05 ; 0.386919 -1.125763e-05 9.223066e-01 3.180189e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 799 - N_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.373685e-06 ; 0.339848 -2.373685e-06 1.392360e-03 1.499083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 800 - N_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.373685e-06 ; 0.339848 -2.373685e-06 1.392360e-03 1.499083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 801 + N_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.930672e-06 ; 0.334048 -1.930672e-06 4.740250e-05 7.452073e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 800 + N_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.930672e-06 ; 0.334048 -1.930672e-06 4.740250e-05 7.452073e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 801 N_Lyso_102 C_Lyso_103 1 2.180603e-03 1.106612e-05 ; 0.414543 1.074231e-01 3.260481e-01 4.126192e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 802 + N_Lyso_102 O_Lyso_103 1 0.000000e+00 2.265663e-07 ; 0.279426 -2.265663e-07 0.000000e+00 1.696412e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 789 803 N_Lyso_102 N_Lyso_104 1 3.740778e-03 1.253657e-05 ; 0.386844 2.790519e-01 6.601614e-01 3.073415e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 804 N_Lyso_102 CA_Lyso_104 1 1.307529e-02 1.363872e-04 ; 0.467434 3.133785e-01 6.879428e-01 1.654462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 805 N_Lyso_102 CB_Lyso_104 1 6.971129e-03 5.446783e-05 ; 0.445457 2.230520e-01 1.053584e-01 6.206125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 806 + N_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.570110e-06 ; 0.328343 -1.570110e-06 0.000000e+00 1.885237e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 810 + N_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.570110e-06 ; 0.328343 -1.570110e-06 0.000000e+00 1.885237e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 811 N_Lyso_102 N_Lyso_105 1 2.004088e-03 7.971865e-06 ; 0.398053 1.259545e-01 1.626401e-02 2.331750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 815 N_Lyso_102 CA_Lyso_105 1 1.008470e-02 1.169125e-04 ; 0.475736 2.174728e-01 9.463320e-02 7.418000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 816 N_Lyso_102 CB_Lyso_105 1 8.449288e-03 5.973805e-05 ; 0.438099 2.987646e-01 4.522694e-01 1.583750e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 817 - N_Lyso_102 CG_Lyso_105 1 0.000000e+00 6.932062e-06 ; 0.371597 -6.932062e-06 4.385000e-06 2.213825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 818 N_Lyso_102 CE_Lyso_106 1 2.429834e-03 1.667525e-05 ; 0.435929 8.851577e-02 7.913222e-03 9.628750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 829 - N_Lyso_102 CB_Lyso_111 1 0.000000e+00 1.351391e-05 ; 0.392855 -1.351391e-05 8.530000e-06 2.500750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 858 - N_Lyso_102 NH1_Lyso_145 1 0.000000e+00 1.312751e-06 ; 0.323481 -1.312751e-06 5.477250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 1144 - N_Lyso_102 NH2_Lyso_145 1 0.000000e+00 1.312751e-06 ; 0.323481 -1.312751e-06 5.477250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 1145 N_Lyso_102 CB_Lyso_149 1 5.898011e-03 6.588996e-05 ; 0.472809 1.319872e-01 1.826599e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 1175 N_Lyso_102 CG1_Lyso_149 1 5.777429e-03 3.148190e-05 ; 0.419489 2.650625e-01 2.364555e-01 2.500250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 1176 N_Lyso_102 CG2_Lyso_149 1 5.777429e-03 3.148190e-05 ; 0.419489 2.650625e-01 2.364555e-01 2.500250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 1177 @@ -46720,13 +52322,21 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 N_Lyso_104 1 0.000000e+00 3.843599e-06 ; 0.353776 -3.843599e-06 9.999974e-01 4.568128e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 804 CA_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.020344e-05 ; 0.406243 -2.020344e-05 1.000000e+00 4.419211e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 805 CA_Lyso_102 CB_Lyso_104 1 7.882327e-03 1.482358e-04 ; 0.515683 1.047842e-01 9.202130e-01 1.225208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 806 + CA_Lyso_102 CG_Lyso_104 1 0.000000e+00 5.772277e-06 ; 0.365970 -5.772277e-06 0.000000e+00 1.694868e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 807 + CA_Lyso_102 CD1_Lyso_104 1 0.000000e+00 9.211539e-06 ; 0.380506 -9.211539e-06 0.000000e+00 5.481899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 808 + CA_Lyso_102 CD2_Lyso_104 1 0.000000e+00 9.211539e-06 ; 0.380506 -9.211539e-06 0.000000e+00 5.481899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 809 + CA_Lyso_102 CE1_Lyso_104 1 0.000000e+00 9.747026e-06 ; 0.382302 -9.747026e-06 0.000000e+00 5.819253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 810 + CA_Lyso_102 CE2_Lyso_104 1 0.000000e+00 9.747026e-06 ; 0.382302 -9.747026e-06 0.000000e+00 5.819253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 811 + CA_Lyso_102 CZ_Lyso_104 1 0.000000e+00 8.496938e-06 ; 0.377954 -8.496938e-06 0.000000e+00 3.872029e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 812 CA_Lyso_102 C_Lyso_104 1 9.569346e-03 1.212186e-04 ; 0.482815 1.888580e-01 8.654740e-01 2.285456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 813 + CA_Lyso_102 O_Lyso_104 1 0.000000e+00 2.466554e-06 ; 0.340937 -2.466554e-06 0.000000e+00 2.924740e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 814 CA_Lyso_102 N_Lyso_105 1 5.250056e-03 2.129364e-05 ; 0.399344 3.236071e-01 9.999961e-01 1.975255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 815 CA_Lyso_102 CA_Lyso_105 1 8.147284e-03 6.854283e-05 ; 0.450981 2.421050e-01 9.999985e-01 9.478397e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 816 CA_Lyso_102 CB_Lyso_105 1 4.036165e-03 1.599393e-05 ; 0.397800 2.546376e-01 9.999937e-01 7.447282e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 817 CA_Lyso_102 CG_Lyso_105 1 1.692855e-02 2.985245e-04 ; 0.510184 2.399936e-01 8.698505e-01 8.586677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 818 CA_Lyso_102 CD_Lyso_105 1 1.052906e-02 1.542967e-04 ; 0.494684 1.796232e-01 7.903751e-02 2.493027e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 819 CA_Lyso_102 OE1_Lyso_105 1 7.478667e-03 5.422649e-05 ; 0.439944 2.578558e-01 2.593924e-01 1.815782e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 820 + CA_Lyso_102 NE2_Lyso_105 1 0.000000e+00 1.523514e-05 ; 0.396799 -1.523514e-05 0.000000e+00 4.319837e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 790 821 CA_Lyso_102 C_Lyso_105 1 1.712154e-02 2.417352e-04 ; 0.491624 3.031696e-01 4.922767e-01 5.588450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 822 CA_Lyso_102 N_Lyso_106 1 1.138794e-02 9.688222e-05 ; 0.451821 3.346466e-01 9.021144e-01 3.665250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 824 CA_Lyso_102 CA_Lyso_106 1 3.221764e-02 7.691484e-04 ; 0.536603 3.373784e-01 9.508056e-01 5.287400e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 825 @@ -46734,11 +52344,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 CG_Lyso_106 1 1.224259e-02 1.114187e-04 ; 0.456928 3.363012e-01 9.312984e-01 7.477800e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 827 CA_Lyso_102 SD_Lyso_106 1 7.783511e-03 5.072403e-05 ; 0.432188 2.985914e-01 4.507646e-01 4.875000e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 790 828 CA_Lyso_102 CE_Lyso_106 1 3.327730e-03 9.052284e-06 ; 0.373624 3.058285e-01 7.080086e-01 1.968965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 790 829 - CA_Lyso_102 CA_Lyso_107 1 0.000000e+00 4.018653e-05 ; 0.430203 -4.018653e-05 2.575275e-04 1.442625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 833 - CA_Lyso_102 O_Lyso_107 1 0.000000e+00 6.900899e-06 ; 0.371457 -6.900899e-06 1.901750e-05 9.750000e-08 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 835 - CA_Lyso_102 CA_Lyso_110 1 0.000000e+00 4.141244e-05 ; 0.431282 -4.141244e-05 2.001400e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 853 - CA_Lyso_102 C_Lyso_110 1 0.000000e+00 1.731994e-05 ; 0.401063 -1.731994e-05 1.696200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 854 - CA_Lyso_102 N_Lyso_111 1 0.000000e+00 9.185015e-06 ; 0.380414 -9.185015e-06 3.586850e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 856 CA_Lyso_102 CA_Lyso_111 1 3.015733e-02 9.093274e-04 ; 0.557898 2.500377e-01 1.770872e-01 1.090000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 857 CA_Lyso_102 CB_Lyso_111 1 2.319258e-02 3.968792e-04 ; 0.507635 3.388284e-01 9.777080e-01 1.182800e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 858 CA_Lyso_102 CG1_Lyso_111 1 4.467975e-03 1.485343e-05 ; 0.386325 3.359965e-01 9.258556e-01 1.117275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 790 859 @@ -46746,13 +52351,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 CE1_Lyso_114 1 2.604106e-03 2.000493e-05 ; 0.444201 8.474620e-02 7.359547e-03 2.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 878 CA_Lyso_102 CE2_Lyso_114 1 2.604106e-03 2.000493e-05 ; 0.444201 8.474620e-02 7.359547e-03 2.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 879 CA_Lyso_102 CD1_Lyso_138 1 4.599441e-03 6.609721e-05 ; 0.493075 8.001420e-02 6.719020e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1076 - CA_Lyso_102 CD2_Lyso_138 1 0.000000e+00 1.676442e-05 ; 0.399975 -1.676442e-05 2.240850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1077 CA_Lyso_102 NE1_Lyso_138 1 9.863529e-03 9.881294e-05 ; 0.464298 2.461449e-01 1.643069e-01 2.875000e-07 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 790 1078 CA_Lyso_102 CE2_Lyso_138 1 1.260256e-02 1.628422e-04 ; 0.484415 2.438320e-01 1.571546e-01 1.890000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1079 CA_Lyso_102 CZ2_Lyso_138 1 1.352997e-02 1.544895e-04 ; 0.474534 2.962339e-01 4.307728e-01 4.703250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1081 CA_Lyso_102 CH2_Lyso_138 1 8.319266e-03 1.141600e-04 ; 0.489296 1.515640e-01 2.662228e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1083 - CA_Lyso_102 NE_Lyso_145 1 0.000000e+00 1.148996e-05 ; 0.387579 -1.148996e-05 4.899250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1142 - CA_Lyso_102 CZ_Lyso_145 1 0.000000e+00 1.719119e-05 ; 0.400813 -1.719119e-05 1.809275e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1143 CA_Lyso_102 NH1_Lyso_145 1 8.428556e-03 9.439879e-05 ; 0.473008 1.881395e-01 5.381532e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1144 CA_Lyso_102 NH2_Lyso_145 1 8.428556e-03 9.439879e-05 ; 0.473008 1.881395e-01 5.381532e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1145 CA_Lyso_102 CB_Lyso_149 1 3.325164e-02 9.140481e-04 ; 0.549363 3.024107e-01 4.851404e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 1175 @@ -46763,16 +52365,30 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.875237e-05 ; 0.418366 -2.875237e-05 1.184091e-01 8.284285e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 800 CB_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.875237e-05 ; 0.418366 -2.875237e-05 1.184091e-01 8.284285e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 801 CB_Lyso_102 C_Lyso_103 1 0.000000e+00 9.755302e-05 ; 0.463202 -9.755302e-05 2.876197e-02 6.714371e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 802 + CB_Lyso_102 O_Lyso_103 1 0.000000e+00 1.984820e-06 ; 0.334819 -1.984820e-06 0.000000e+00 2.975958e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 803 + CB_Lyso_102 N_Lyso_104 1 0.000000e+00 3.086128e-06 ; 0.347364 -3.086128e-06 0.000000e+00 9.178335e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 791 804 + CB_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.627495e-05 ; 0.415236 -2.627495e-05 0.000000e+00 1.365818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 805 + CB_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.188335e-05 ; 0.388668 -1.188335e-05 0.000000e+00 7.749640e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 806 + CB_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.114801e-06 ; 0.347632 -3.114801e-06 0.000000e+00 1.832147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 807 + CB_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.956791e-06 ; 0.366931 -5.956791e-06 0.000000e+00 4.360829e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 808 + CB_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.956791e-06 ; 0.366931 -5.956791e-06 0.000000e+00 4.360829e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 809 + CB_Lyso_102 CE1_Lyso_104 1 0.000000e+00 8.428457e-06 ; 0.377699 -8.428457e-06 0.000000e+00 5.855086e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 810 + CB_Lyso_102 CE2_Lyso_104 1 0.000000e+00 8.428457e-06 ; 0.377699 -8.428457e-06 0.000000e+00 5.855086e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 811 + CB_Lyso_102 CZ_Lyso_104 1 0.000000e+00 6.604296e-06 ; 0.370100 -6.604296e-06 0.000000e+00 5.272368e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 812 + CB_Lyso_102 C_Lyso_104 1 0.000000e+00 3.727964e-06 ; 0.352876 -3.727964e-06 0.000000e+00 2.461549e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 813 + CB_Lyso_102 O_Lyso_104 1 0.000000e+00 3.364659e-06 ; 0.349874 -3.364659e-06 0.000000e+00 3.491866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 814 + CB_Lyso_102 N_Lyso_105 1 0.000000e+00 4.076665e-06 ; 0.355516 -4.076665e-06 0.000000e+00 2.939372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 791 815 CB_Lyso_102 CA_Lyso_105 1 8.965305e-03 2.123227e-04 ; 0.535885 9.463976e-02 8.897424e-02 1.440000e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 816 CB_Lyso_102 CB_Lyso_105 1 1.125997e-02 1.572597e-04 ; 0.490735 2.015565e-01 4.834069e-01 9.997942e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 817 - CB_Lyso_102 OE1_Lyso_105 1 0.000000e+00 3.344535e-06 ; 0.349699 -3.344535e-06 4.419500e-05 3.300867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 820 + CB_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.006956e-05 ; 0.383340 -1.006956e-05 0.000000e+00 1.086222e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 818 + CB_Lyso_102 CD_Lyso_105 1 0.000000e+00 7.571907e-06 ; 0.374341 -7.571907e-06 0.000000e+00 5.175630e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 819 + CB_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.271038e-06 ; 0.338599 -2.271038e-06 4.419500e-05 3.300867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 820 + CB_Lyso_102 NE2_Lyso_105 1 0.000000e+00 9.055477e-06 ; 0.379964 -9.055477e-06 0.000000e+00 6.459700e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 791 821 CB_Lyso_102 CA_Lyso_106 1 8.127652e-03 1.998317e-04 ; 0.539241 8.264294e-02 7.067637e-03 8.245725e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 825 CB_Lyso_102 CB_Lyso_106 1 1.387850e-02 1.986193e-04 ; 0.492735 2.424397e-01 1.529999e-01 7.574200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 826 CB_Lyso_102 CG_Lyso_106 1 1.079880e-02 9.427959e-05 ; 0.453775 3.092239e-01 6.306352e-01 1.642867e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 827 CB_Lyso_102 SD_Lyso_106 1 5.092499e-03 2.251601e-05 ; 0.405129 2.879457e-01 3.672682e-01 1.123958e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 791 828 CB_Lyso_102 CE_Lyso_106 1 2.498005e-03 5.420653e-06 ; 0.359813 2.877896e-01 6.883782e-01 2.708805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 829 - CB_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.937961e-05 ; 0.404836 -1.937961e-05 2.712575e-04 2.763750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 853 - CB_Lyso_102 O_Lyso_110 1 0.000000e+00 3.247428e-06 ; 0.348842 -3.247428e-06 2.644000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 855 CB_Lyso_102 CA_Lyso_111 1 2.026783e-02 3.193245e-04 ; 0.500692 3.216046e-01 7.018919e-01 5.570250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 857 CB_Lyso_102 CB_Lyso_111 1 8.236529e-03 4.993969e-05 ; 0.427022 3.396117e-01 9.925567e-01 9.589500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 858 CB_Lyso_102 CG1_Lyso_111 1 1.622452e-03 1.955252e-06 ; 0.326216 3.365742e-01 9.362040e-01 8.070250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 859 @@ -46782,12 +52398,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_102 CE1_Lyso_114 1 2.074743e-03 6.465638e-06 ; 0.382186 1.664399e-01 3.544567e-02 5.815000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 878 CB_Lyso_102 CE2_Lyso_114 1 2.074743e-03 6.465638e-06 ; 0.382186 1.664399e-01 3.544567e-02 5.815000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 879 CB_Lyso_102 CZ_Lyso_114 1 2.121994e-03 1.397493e-05 ; 0.432946 8.055248e-02 6.788977e-03 3.483750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 880 - CB_Lyso_102 CG_Lyso_118 1 0.000000e+00 4.230763e-05 ; 0.432051 -4.230763e-05 1.664875e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 907 - CB_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.301289e-05 ; 0.391620 -1.301289e-05 6.171075e-04 2.981750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 908 - CB_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.301289e-05 ; 0.391620 -1.301289e-05 6.171075e-04 2.981750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 909 - CB_Lyso_102 CD1_Lyso_133 1 0.000000e+00 1.392458e-05 ; 0.393836 -1.392458e-05 3.676975e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 1037 - CB_Lyso_102 CD2_Lyso_133 1 0.000000e+00 1.392458e-05 ; 0.393836 -1.392458e-05 3.676975e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 1038 - CB_Lyso_102 CD2_Lyso_138 1 0.000000e+00 7.443657e-06 ; 0.373808 -7.443657e-06 4.579600e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1077 CB_Lyso_102 NE1_Lyso_138 1 5.285758e-03 3.837782e-05 ; 0.440043 1.820012e-01 4.781989e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 791 1078 CB_Lyso_102 CE2_Lyso_138 1 8.227957e-03 7.249727e-05 ; 0.454470 2.334546e-01 1.287072e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1079 CB_Lyso_102 CZ2_Lyso_138 1 8.805771e-03 6.432846e-05 ; 0.440493 3.013503e-01 4.753412e-01 2.486250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1081 @@ -46799,22 +52409,32 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 N_Lyso_103 1 0.000000e+00 3.998491e-05 ; 0.430023 -3.998491e-05 9.998834e-01 9.914899e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 797 CG_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.606119e-04 ; 0.482853 -1.606119e-04 6.588468e-01 8.101479e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 798 CG_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.901502e-04 ; 0.507246 -2.901502e-04 3.308823e-02 2.842630e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 799 - CG_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.298137e-05 ; 0.391541 -1.298137e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 800 - CG_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.298137e-05 ; 0.391541 -1.298137e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 801 + CG_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.190896e-05 ; 0.388737 -1.190896e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 800 + CG_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.190896e-05 ; 0.388737 -1.190896e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 801 + CG_Lyso_102 C_Lyso_103 1 0.000000e+00 6.585409e-06 ; 0.370012 -6.585409e-06 0.000000e+00 2.969265e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 802 + CG_Lyso_102 O_Lyso_103 1 0.000000e+00 3.425153e-06 ; 0.350394 -3.425153e-06 0.000000e+00 2.239709e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 803 + CG_Lyso_102 N_Lyso_104 1 0.000000e+00 3.187161e-06 ; 0.348297 -3.187161e-06 0.000000e+00 5.074206e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 804 + CG_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.732579e-05 ; 0.416595 -2.732579e-05 0.000000e+00 1.282677e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 805 + CG_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.512741e-05 ; 0.396564 -1.512741e-05 0.000000e+00 6.890273e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 806 + CG_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.179081e-06 ; 0.348224 -3.179081e-06 0.000000e+00 1.682120e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 807 + CG_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.987607e-06 ; 0.367089 -5.987607e-06 0.000000e+00 3.497866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 808 + CG_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.987607e-06 ; 0.367089 -5.987607e-06 0.000000e+00 3.497866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 809 + CG_Lyso_102 CE1_Lyso_104 1 0.000000e+00 7.589377e-06 ; 0.374413 -7.589377e-06 0.000000e+00 4.346321e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 810 + CG_Lyso_102 CE2_Lyso_104 1 0.000000e+00 7.589377e-06 ; 0.374413 -7.589377e-06 0.000000e+00 4.346321e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 811 + CG_Lyso_102 CZ_Lyso_104 1 0.000000e+00 6.453254e-06 ; 0.369387 -6.453254e-06 0.000000e+00 3.907209e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 812 + CG_Lyso_102 C_Lyso_104 1 0.000000e+00 3.647579e-06 ; 0.352236 -3.647579e-06 0.000000e+00 1.551416e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 813 + CG_Lyso_102 O_Lyso_104 1 0.000000e+00 4.210679e-06 ; 0.356475 -4.210679e-06 0.000000e+00 2.247206e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 814 + CG_Lyso_102 N_Lyso_105 1 0.000000e+00 3.840124e-06 ; 0.353749 -3.840124e-06 0.000000e+00 1.929407e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 815 CG_Lyso_102 CA_Lyso_105 1 0.000000e+00 1.431392e-04 ; 0.478241 -1.431392e-04 1.209714e-02 1.044883e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 816 CG_Lyso_102 CB_Lyso_105 1 8.890997e-03 1.217020e-04 ; 0.489093 1.623841e-01 1.638224e-01 7.200030e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 817 - CG_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.109012e-05 ; 0.386436 -1.109012e-05 8.797975e-04 9.377452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 818 - CG_Lyso_102 CD_Lyso_105 1 0.000000e+00 1.337389e-05 ; 0.392514 -1.337389e-05 3.177500e-06 4.572445e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 819 - CG_Lyso_102 N_Lyso_106 1 0.000000e+00 4.224987e-06 ; 0.356576 -4.224987e-06 5.424525e-04 1.381850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 824 + CG_Lyso_102 CG_Lyso_105 1 0.000000e+00 9.925990e-06 ; 0.382882 -9.925990e-06 8.797975e-04 9.377452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 818 + CG_Lyso_102 CD_Lyso_105 1 0.000000e+00 7.451943e-06 ; 0.373843 -7.451943e-06 3.177500e-06 4.572445e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 819 + CG_Lyso_102 NE2_Lyso_105 1 0.000000e+00 5.109988e-06 ; 0.362272 -5.109988e-06 0.000000e+00 6.931505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 792 821 CG_Lyso_102 CA_Lyso_106 1 1.590255e-02 3.286653e-04 ; 0.523859 1.923621e-01 5.837065e-02 9.092575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 825 CG_Lyso_102 CB_Lyso_106 1 8.162231e-03 6.645020e-05 ; 0.448519 2.506464e-01 1.791739e-01 9.757650e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 826 CG_Lyso_102 CG_Lyso_106 1 4.203609e-03 1.667492e-05 ; 0.397869 2.649237e-01 3.427049e-01 2.093920e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 827 CG_Lyso_102 SD_Lyso_106 1 3.480536e-03 1.090466e-05 ; 0.382526 2.777281e-01 3.017140e-01 1.382935e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 792 828 CG_Lyso_102 CE_Lyso_106 1 2.002837e-03 3.621062e-06 ; 0.349032 2.769461e-01 7.224688e-01 3.502580e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 829 - CG_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.793649e-05 ; 0.402233 -1.793649e-05 5.000050e-04 1.245350e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 853 - CG_Lyso_102 C_Lyso_110 1 0.000000e+00 7.359056e-06 ; 0.373452 -7.359056e-06 4.997800e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 854 - CG_Lyso_102 O_Lyso_110 1 0.000000e+00 2.645961e-06 ; 0.342938 -2.645961e-06 1.862600e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 855 - CG_Lyso_102 N_Lyso_111 1 0.000000e+00 4.148866e-06 ; 0.356036 -4.148866e-06 6.211525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 856 CG_Lyso_102 CA_Lyso_111 1 1.632833e-02 2.416179e-04 ; 0.495486 2.758637e-01 2.910818e-01 2.103250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 857 CG_Lyso_102 CB_Lyso_111 1 1.357674e-02 1.414235e-04 ; 0.467327 3.258437e-01 7.615467e-01 8.112000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 858 CG_Lyso_102 CG1_Lyso_111 1 2.723454e-03 5.526378e-06 ; 0.355812 3.355363e-01 9.176929e-01 1.290450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 859 @@ -46825,13 +52445,8 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 CE1_Lyso_114 1 2.514929e-03 8.366006e-06 ; 0.386366 1.890051e-01 5.471916e-02 3.625500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 878 CG_Lyso_102 CE2_Lyso_114 1 2.514929e-03 8.366006e-06 ; 0.386366 1.890051e-01 5.471916e-02 3.625500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 879 CG_Lyso_102 CZ_Lyso_114 1 3.165461e-03 1.648749e-05 ; 0.416345 1.519356e-01 2.681334e-02 8.452000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 880 - CG_Lyso_102 CG_Lyso_118 1 0.000000e+00 3.464672e-05 ; 0.424918 -3.464672e-05 8.046375e-04 8.700000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 907 - CG_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.271597e-05 ; 0.390867 -1.271597e-05 7.304575e-04 4.917500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 908 - CG_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.271597e-05 ; 0.390867 -1.271597e-05 7.304575e-04 4.917500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 909 - CG_Lyso_102 CG_Lyso_133 1 0.000000e+00 3.266266e-05 ; 0.422835 -3.266266e-05 1.210047e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 1036 CG_Lyso_102 CD1_Lyso_133 1 6.729300e-03 7.901869e-05 ; 0.476753 1.432683e-01 2.269439e-02 1.394250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1037 CG_Lyso_102 CD2_Lyso_133 1 6.729300e-03 7.901869e-05 ; 0.476753 1.432683e-01 2.269439e-02 1.394250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1038 - CG_Lyso_102 CB_Lyso_138 1 0.000000e+00 1.668073e-05 ; 0.399808 -1.668073e-05 8.513025e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 1074 CG_Lyso_102 CG_Lyso_138 1 5.658315e-03 4.958154e-05 ; 0.454052 1.614337e-01 3.219042e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1075 CG_Lyso_102 CD1_Lyso_138 1 5.972315e-03 4.116704e-05 ; 0.436249 2.166086e-01 9.307259e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1076 CG_Lyso_102 CD2_Lyso_138 1 8.541767e-03 6.433719e-05 ; 0.442744 2.835133e-01 3.372423e-01 2.782500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1077 @@ -46845,25 +52460,40 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 CB_Lyso_149 1 1.099028e-02 9.028947e-05 ; 0.449198 3.344416e-01 8.985637e-01 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 1175 CG_Lyso_102 CG1_Lyso_149 1 2.015817e-03 2.992872e-06 ; 0.337758 3.394330e-01 9.891486e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1176 CG_Lyso_102 CG2_Lyso_149 1 2.015817e-03 2.992872e-06 ; 0.337758 3.394330e-01 9.891486e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1177 - CG_Lyso_102 CG1_Lyso_150 1 0.000000e+00 1.692595e-05 ; 0.400294 -1.692595e-05 7.672775e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 1183 CG_Lyso_102 CD_Lyso_150 1 5.127206e-03 5.274263e-05 ; 0.466352 1.246063e-01 1.584749e-02 2.655000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1185 SD_Lyso_102 C_Lyso_102 1 0.000000e+00 4.915053e-05 ; 0.437483 -4.915053e-05 2.227544e-01 5.629487e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 795 - SD_Lyso_102 O_Lyso_102 1 0.000000e+00 2.811797e-06 ; 0.344679 -2.811797e-06 2.949600e-04 6.157972e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 796 - SD_Lyso_102 N_Lyso_103 1 0.000000e+00 3.529582e-06 ; 0.351272 -3.529582e-06 2.959250e-05 1.258459e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 797 + SD_Lyso_102 O_Lyso_102 1 0.000000e+00 2.606528e-06 ; 0.342509 -2.606528e-06 2.949600e-04 6.157972e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 796 + SD_Lyso_102 N_Lyso_103 1 0.000000e+00 2.612545e-06 ; 0.342575 -2.612545e-06 2.959250e-05 1.258459e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 797 + SD_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.169431e-05 ; 0.388148 -1.169431e-05 0.000000e+00 8.623216e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 798 + SD_Lyso_102 CB_Lyso_103 1 0.000000e+00 8.941901e-06 ; 0.379565 -8.941901e-06 0.000000e+00 2.713988e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 799 + SD_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.643279e-06 ; 0.342909 -2.643279e-06 0.000000e+00 8.456882e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 800 + SD_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.643279e-06 ; 0.342909 -2.643279e-06 0.000000e+00 8.456882e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 801 + SD_Lyso_102 C_Lyso_103 1 0.000000e+00 1.863320e-06 ; 0.333061 -1.863320e-06 0.000000e+00 1.907905e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 802 + SD_Lyso_102 O_Lyso_103 1 0.000000e+00 2.287860e-06 ; 0.338807 -2.287860e-06 0.000000e+00 3.288516e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 803 + SD_Lyso_102 N_Lyso_104 1 0.000000e+00 1.791880e-06 ; 0.331978 -1.791880e-06 0.000000e+00 4.116355e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 804 + SD_Lyso_102 CA_Lyso_104 1 0.000000e+00 7.073276e-06 ; 0.372222 -7.073276e-06 0.000000e+00 1.778630e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 805 + SD_Lyso_102 CB_Lyso_104 1 0.000000e+00 6.259365e-06 ; 0.368449 -6.259365e-06 0.000000e+00 2.064362e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 806 + SD_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.128931e-06 ; 0.347763 -3.128931e-06 0.000000e+00 4.558455e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 807 + SD_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.754819e-06 ; 0.344092 -2.754819e-06 0.000000e+00 1.201040e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 808 + SD_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.754819e-06 ; 0.344092 -2.754819e-06 0.000000e+00 1.201040e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 809 + SD_Lyso_102 CE1_Lyso_104 1 0.000000e+00 3.466529e-06 ; 0.350745 -3.466529e-06 0.000000e+00 2.158618e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 810 + SD_Lyso_102 CE2_Lyso_104 1 0.000000e+00 3.466529e-06 ; 0.350745 -3.466529e-06 0.000000e+00 2.158618e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 811 + SD_Lyso_102 CZ_Lyso_104 1 0.000000e+00 4.478413e-06 ; 0.358311 -4.478413e-06 0.000000e+00 2.151386e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 812 + SD_Lyso_102 C_Lyso_104 1 0.000000e+00 3.010284e-06 ; 0.346644 -3.010284e-06 0.000000e+00 3.404925e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 813 + SD_Lyso_102 O_Lyso_104 1 0.000000e+00 1.395095e-06 ; 0.325125 -1.395095e-06 0.000000e+00 9.723620e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 814 + SD_Lyso_102 CA_Lyso_105 1 0.000000e+00 5.980752e-06 ; 0.367054 -5.980752e-06 0.000000e+00 6.085327e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 816 + SD_Lyso_102 CB_Lyso_105 1 0.000000e+00 7.596429e-06 ; 0.374442 -7.596429e-06 0.000000e+00 4.421327e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 817 + SD_Lyso_102 CG_Lyso_105 1 0.000000e+00 4.441392e-06 ; 0.358063 -4.441392e-06 0.000000e+00 6.542412e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 818 + SD_Lyso_102 CD_Lyso_105 1 0.000000e+00 3.142923e-06 ; 0.347892 -3.142923e-06 0.000000e+00 4.718025e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 819 + SD_Lyso_102 OE1_Lyso_105 1 0.000000e+00 9.600473e-07 ; 0.315155 -9.600473e-07 0.000000e+00 3.460225e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 820 + SD_Lyso_102 NE2_Lyso_105 1 0.000000e+00 1.234201e-05 ; 0.389896 -1.234201e-05 0.000000e+00 6.428690e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 793 821 SD_Lyso_102 CG_Lyso_106 1 3.109941e-03 1.710121e-05 ; 0.420126 1.413896e-01 4.478853e-02 2.948342e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 827 SD_Lyso_102 SD_Lyso_106 1 3.412194e-03 1.680937e-05 ; 0.412496 1.731633e-01 7.084140e-02 2.530267e-03 0.005541 0.001441 2.724050e-06 0.498466 True md_ensemble 793 828 SD_Lyso_102 CE_Lyso_106 1 2.808617e-03 8.535434e-06 ; 0.380588 2.310465e-01 4.399750e-01 5.159155e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 829 - SD_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.264319e-05 ; 0.390680 -1.264319e-05 2.887500e-06 1.498350e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 853 - SD_Lyso_102 C_Lyso_110 1 0.000000e+00 3.036511e-06 ; 0.346895 -3.036511e-06 5.716650e-04 4.706250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 854 - SD_Lyso_102 O_Lyso_110 1 0.000000e+00 9.837451e-07 ; 0.315796 -9.837451e-07 4.996050e-04 0.000000e+00 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 855 - SD_Lyso_102 N_Lyso_111 1 0.000000e+00 1.665188e-06 ; 0.329955 -1.665188e-06 8.627275e-04 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 856 SD_Lyso_102 CA_Lyso_111 1 6.672149e-03 4.100199e-05 ; 0.427980 2.714355e-01 2.673056e-01 2.519500e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 857 SD_Lyso_102 CB_Lyso_111 1 8.211635e-03 5.496512e-05 ; 0.434120 3.066988e-01 5.268691e-01 1.860650e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 858 SD_Lyso_102 CG1_Lyso_111 1 3.056568e-03 7.406381e-06 ; 0.366490 3.153566e-01 6.223808e-01 2.023175e-04 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 859 SD_Lyso_102 CG2_Lyso_111 1 3.056568e-03 7.406381e-06 ; 0.366490 3.153566e-01 6.223808e-01 2.023175e-04 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 860 - SD_Lyso_102 C_Lyso_111 1 0.000000e+00 2.834490e-06 ; 0.344910 -2.834490e-06 9.394875e-04 2.572500e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 861 - SD_Lyso_102 O_Lyso_111 1 0.000000e+00 1.357052e-06 ; 0.324377 -1.357052e-06 2.791500e-05 6.205000e-06 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 862 - SD_Lyso_102 CA_Lyso_114 1 0.000000e+00 1.393046e-05 ; 0.393850 -1.393046e-05 1.091522e-03 7.129250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 873 SD_Lyso_102 CB_Lyso_114 1 2.513962e-03 1.010958e-05 ; 0.398776 1.562875e-01 2.915545e-02 7.496750e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 874 SD_Lyso_102 CG_Lyso_114 1 1.932096e-03 5.281340e-06 ; 0.373926 1.767067e-01 4.318794e-02 2.501500e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 875 SD_Lyso_102 CD1_Lyso_114 1 1.647897e-03 3.079268e-06 ; 0.350956 2.204716e-01 1.002546e-01 4.145000e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 876 @@ -46877,8 +52507,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- SD_Lyso_102 CG_Lyso_133 1 1.353339e-02 1.491951e-04 ; 0.471764 3.069014e-01 5.289268e-01 2.501750e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1036 SD_Lyso_102 CD1_Lyso_133 1 4.140801e-03 1.364469e-05 ; 0.385756 3.141558e-01 6.081639e-01 2.500500e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1037 SD_Lyso_102 CD2_Lyso_133 1 4.140801e-03 1.364469e-05 ; 0.385756 3.141558e-01 6.081639e-01 2.500500e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1038 - SD_Lyso_102 CG_Lyso_138 1 0.000000e+00 2.989817e-06 ; 0.346447 -2.989817e-06 6.412225e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1075 - SD_Lyso_102 CD1_Lyso_138 1 0.000000e+00 3.384836e-06 ; 0.350048 -3.384836e-06 2.427425e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1076 SD_Lyso_102 CD2_Lyso_138 1 4.321784e-03 2.253369e-05 ; 0.416417 2.072211e-01 7.769092e-02 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1077 SD_Lyso_102 NE1_Lyso_138 1 2.557750e-03 1.345461e-05 ; 0.417031 1.215585e-01 1.494480e-02 0.000000e+00 0.005541 0.001441 2.025676e-06 0.486313 True md_ensemble 793 1078 SD_Lyso_102 CE2_Lyso_138 1 4.923139e-03 2.197741e-05 ; 0.405779 2.757069e-01 2.902049e-01 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1079 @@ -46886,23 +52514,43 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- SD_Lyso_102 CZ2_Lyso_138 1 3.446079e-03 9.109038e-06 ; 0.371842 3.259252e-01 7.627408e-01 2.309750e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1081 SD_Lyso_102 CZ3_Lyso_138 1 3.739901e-03 1.106068e-05 ; 0.378867 3.161393e-01 6.318244e-01 2.497250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1082 SD_Lyso_102 CH2_Lyso_138 1 2.345847e-03 4.152617e-06 ; 0.347806 3.312970e-01 8.458029e-01 2.501500e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1083 - SD_Lyso_102 CA_Lyso_149 1 0.000000e+00 1.595441e-05 ; 0.398327 -1.595441e-05 4.052175e-04 0.000000e+00 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1174 SD_Lyso_102 CB_Lyso_149 1 1.309448e-02 1.396282e-04 ; 0.469153 3.070037e-01 5.299690e-01 2.500000e-09 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1175 SD_Lyso_102 CG1_Lyso_149 1 2.549114e-03 4.874926e-06 ; 0.352314 3.332349e-01 8.779391e-01 2.501000e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1176 SD_Lyso_102 CG2_Lyso_149 1 2.549114e-03 4.874926e-06 ; 0.352314 3.332349e-01 8.779391e-01 2.501000e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1177 - SD_Lyso_102 CA_Lyso_150 1 0.000000e+00 1.670254e-05 ; 0.399851 -1.670254e-05 2.809425e-04 0.000000e+00 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1181 SD_Lyso_102 CG1_Lyso_150 1 3.579985e-03 3.254075e-05 ; 0.456833 9.846341e-02 9.582647e-03 0.000000e+00 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 1183 SD_Lyso_102 CD_Lyso_150 1 3.483670e-03 1.335883e-05 ; 0.395629 2.271149e-01 1.139259e-01 0.000000e+00 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1185 - SD_Lyso_102 CB_Lyso_153 1 0.000000e+00 5.853432e-06 ; 0.366396 -5.853432e-06 3.655000e-04 0.000000e+00 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1204 CE_Lyso_102 C_Lyso_102 1 0.000000e+00 6.026306e-05 ; 0.444977 -6.026306e-05 1.776768e-02 2.477851e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 795 - CE_Lyso_102 O_Lyso_102 1 0.000000e+00 2.706002e-06 ; 0.343580 -2.706002e-06 1.701250e-05 5.613670e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 796 - CE_Lyso_102 CA_Lyso_106 1 0.000000e+00 4.262802e-05 ; 0.432323 -4.262802e-05 1.639000e-05 2.990057e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 825 + CE_Lyso_102 O_Lyso_102 1 0.000000e+00 1.685548e-06 ; 0.330290 -1.685548e-06 1.701250e-05 5.613670e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 796 + CE_Lyso_102 N_Lyso_103 1 0.000000e+00 2.151422e-06 ; 0.337075 -2.151422e-06 0.000000e+00 5.801264e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 797 + CE_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.715944e-05 ; 0.400752 -1.715944e-05 0.000000e+00 7.258005e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 798 + CE_Lyso_102 CB_Lyso_103 1 0.000000e+00 1.487709e-05 ; 0.396013 -1.487709e-05 0.000000e+00 2.586108e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 799 + CE_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.080846e-05 ; 0.385609 -1.080846e-05 0.000000e+00 2.252863e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 800 + CE_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.080846e-05 ; 0.385609 -1.080846e-05 0.000000e+00 2.252863e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 801 + CE_Lyso_102 C_Lyso_103 1 0.000000e+00 2.912306e-06 ; 0.345690 -2.912306e-06 0.000000e+00 2.906322e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 802 + CE_Lyso_102 O_Lyso_103 1 0.000000e+00 3.123827e-06 ; 0.347715 -3.123827e-06 0.000000e+00 5.369742e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 803 + CE_Lyso_102 N_Lyso_104 1 0.000000e+00 1.231640e-06 ; 0.321766 -1.231640e-06 0.000000e+00 6.406900e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 804 + CE_Lyso_102 CA_Lyso_104 1 0.000000e+00 1.757360e-05 ; 0.401549 -1.757360e-05 0.000000e+00 4.375302e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 805 + CE_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.811535e-05 ; 0.402566 -1.811535e-05 0.000000e+00 3.994703e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 806 + CE_Lyso_102 CG_Lyso_104 1 0.000000e+00 2.808908e-06 ; 0.344650 -2.808908e-06 0.000000e+00 1.684377e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 807 + CE_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.427461e-06 ; 0.364096 -5.427461e-06 0.000000e+00 2.737928e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 808 + CE_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.427461e-06 ; 0.364096 -5.427461e-06 0.000000e+00 2.737928e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 809 + CE_Lyso_102 CE1_Lyso_104 1 0.000000e+00 8.386207e-06 ; 0.377541 -8.386207e-06 0.000000e+00 3.475974e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 810 + CE_Lyso_102 CE2_Lyso_104 1 0.000000e+00 8.386207e-06 ; 0.377541 -8.386207e-06 0.000000e+00 3.475974e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 811 + CE_Lyso_102 CZ_Lyso_104 1 0.000000e+00 7.682094e-06 ; 0.374792 -7.682094e-06 0.000000e+00 3.503787e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 812 + CE_Lyso_102 C_Lyso_104 1 0.000000e+00 2.256109e-06 ; 0.338413 -2.256109e-06 0.000000e+00 7.701817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 813 + CE_Lyso_102 O_Lyso_104 1 0.000000e+00 5.388371e-06 ; 0.363877 -5.388371e-06 0.000000e+00 1.333078e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 814 + CE_Lyso_102 N_Lyso_105 1 0.000000e+00 2.761124e-06 ; 0.344157 -2.761124e-06 0.000000e+00 1.504805e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 815 + CE_Lyso_102 CA_Lyso_105 1 0.000000e+00 1.756306e-05 ; 0.401529 -1.756306e-05 0.000000e+00 1.039636e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 816 + CE_Lyso_102 CB_Lyso_105 1 0.000000e+00 1.312583e-05 ; 0.391902 -1.312583e-05 0.000000e+00 7.831790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 817 + CE_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.184848e-05 ; 0.388572 -1.184848e-05 0.000000e+00 1.356336e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 818 + CE_Lyso_102 CD_Lyso_105 1 0.000000e+00 2.876427e-06 ; 0.345333 -2.876427e-06 0.000000e+00 8.940792e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 819 + CE_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.295105e-06 ; 0.338896 -2.295105e-06 0.000000e+00 6.485263e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 820 + CE_Lyso_102 NE2_Lyso_105 1 0.000000e+00 8.987557e-06 ; 0.379726 -8.987557e-06 0.000000e+00 1.272753e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 794 821 + CE_Lyso_102 CA_Lyso_106 1 0.000000e+00 2.638667e-05 ; 0.415383 -2.638667e-05 1.639000e-05 2.990057e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 825 CE_Lyso_102 CB_Lyso_106 1 5.758737e-03 6.194758e-05 ; 0.469839 1.338351e-01 4.634323e-02 3.528010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 826 CE_Lyso_102 CG_Lyso_106 1 5.454966e-03 3.476943e-05 ; 0.430594 2.139570e-01 3.255447e-01 5.303690e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 827 CE_Lyso_102 SD_Lyso_106 1 1.935717e-03 3.725009e-06 ; 0.352680 2.514758e-01 5.488291e-01 4.343710e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 794 828 CE_Lyso_102 CE_Lyso_106 1 1.327911e-03 1.873182e-06 ; 0.334890 2.353413e-01 7.552869e-01 8.154012e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 829 - CE_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.335605e-05 ; 0.392470 -1.335605e-05 5.078325e-04 2.148825e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 853 - CE_Lyso_102 C_Lyso_110 1 0.000000e+00 4.826996e-06 ; 0.360556 -4.826996e-06 1.253082e-03 6.956250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 854 CE_Lyso_102 CA_Lyso_111 1 1.144104e-02 1.025323e-04 ; 0.455756 3.191612e-01 6.696546e-01 1.712375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 857 CE_Lyso_102 CB_Lyso_111 1 1.192384e-02 1.099423e-04 ; 0.457922 3.233013e-01 7.251854e-01 4.403075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 858 CE_Lyso_102 CG1_Lyso_111 1 4.629389e-03 1.705663e-05 ; 0.393002 3.141189e-01 6.077327e-01 3.554625e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 859 @@ -46915,11 +52563,9 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CE_Lyso_102 CE1_Lyso_114 1 1.236202e-03 1.191612e-06 ; 0.314297 3.206151e-01 6.886538e-01 3.598650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 878 CE_Lyso_102 CE2_Lyso_114 1 1.236202e-03 1.191612e-06 ; 0.314297 3.206151e-01 6.886538e-01 3.598650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 879 CE_Lyso_102 CZ_Lyso_114 1 1.717275e-03 2.253192e-06 ; 0.330872 3.272063e-01 7.817779e-01 3.963625e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 880 - CE_Lyso_102 OG_Lyso_117 1 0.000000e+00 2.977349e-06 ; 0.346327 -2.977349e-06 8.448750e-05 7.749250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 794 901 CE_Lyso_102 CG_Lyso_118 1 4.209571e-03 4.103813e-05 ; 0.462195 1.079514e-01 1.150207e-02 1.230325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 907 CE_Lyso_102 CD1_Lyso_118 1 2.287583e-03 1.122449e-05 ; 0.412222 1.165541e-01 1.357277e-02 1.225375e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 908 CE_Lyso_102 CD2_Lyso_118 1 2.287583e-03 1.122449e-05 ; 0.412222 1.165541e-01 1.357277e-02 1.225375e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 909 - CE_Lyso_102 CG_Lyso_121 1 0.000000e+00 2.584322e-05 ; 0.414663 -2.584322e-05 8.065450e-04 6.274250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 934 CE_Lyso_102 CD1_Lyso_121 1 3.177040e-03 2.250808e-05 ; 0.438247 1.121107e-01 1.246050e-02 1.000325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 935 CE_Lyso_102 CD2_Lyso_121 1 3.177040e-03 2.250808e-05 ; 0.438247 1.121107e-01 1.246050e-02 1.000325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 936 CE_Lyso_102 CA_Lyso_133 1 1.124553e-02 2.135800e-04 ; 0.516531 1.480263e-01 2.487031e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1034 @@ -46927,8 +52573,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CE_Lyso_102 CG_Lyso_133 1 9.003902e-03 5.984720e-05 ; 0.433613 3.386552e-01 9.744544e-01 5.210250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1036 CE_Lyso_102 CD1_Lyso_133 1 2.461879e-03 4.471483e-06 ; 0.349299 3.388611e-01 9.783232e-01 6.864000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 1037 CE_Lyso_102 CD2_Lyso_133 1 2.461879e-03 4.471483e-06 ; 0.349299 3.388611e-01 9.783232e-01 6.864000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 1038 - CE_Lyso_102 CB_Lyso_136 1 0.000000e+00 1.203493e-05 ; 0.389078 -1.203493e-05 1.075412e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 1057 - CE_Lyso_102 OG_Lyso_136 1 0.000000e+00 2.731385e-06 ; 0.343847 -2.731385e-06 1.833525e-04 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 794 1058 CE_Lyso_102 CA_Lyso_138 1 5.543060e-03 1.052229e-04 ; 0.516488 7.300103e-02 5.870797e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1073 CE_Lyso_102 CB_Lyso_138 1 8.380245e-03 6.432267e-05 ; 0.444138 2.729539e-01 2.752314e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 1074 CE_Lyso_102 CG_Lyso_138 1 4.118320e-03 1.402745e-05 ; 0.387891 3.022744e-01 4.838697e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 1075 @@ -46956,11 +52600,19 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- C_Lyso_102 N_Lyso_104 1 0.000000e+00 9.774099e-07 ; 0.315626 -9.774099e-07 9.999989e-01 9.806302e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 804 C_Lyso_102 CA_Lyso_104 1 0.000000e+00 3.830424e-06 ; 0.353675 -3.830424e-06 1.000000e+00 8.697560e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 805 C_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.253887e-05 ; 0.390411 -1.253887e-05 7.055803e-01 2.224460e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 806 + C_Lyso_102 CG_Lyso_104 1 0.000000e+00 1.518111e-06 ; 0.327423 -1.518111e-06 0.000000e+00 4.231176e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 807 + C_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.118775e-06 ; 0.336646 -2.118775e-06 0.000000e+00 8.892109e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 808 + C_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.118775e-06 ; 0.336646 -2.118775e-06 0.000000e+00 8.892109e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 809 + C_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.832842e-06 ; 0.332604 -1.832842e-06 0.000000e+00 5.691011e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 810 + C_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.832842e-06 ; 0.332604 -1.832842e-06 0.000000e+00 5.691011e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 811 + C_Lyso_102 CZ_Lyso_104 1 0.000000e+00 1.399312e-06 ; 0.325207 -1.399312e-06 0.000000e+00 2.439188e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 812 C_Lyso_102 C_Lyso_104 1 3.045492e-03 1.319842e-05 ; 0.403779 1.756842e-01 9.953829e-01 3.386897e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 813 + C_Lyso_102 O_Lyso_104 1 0.000000e+00 5.083470e-07 ; 0.298891 -5.083470e-07 0.000000e+00 2.816309e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 795 814 C_Lyso_102 N_Lyso_105 1 1.629213e-03 2.219921e-06 ; 0.332961 2.989223e-01 9.999972e-01 3.176242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 815 C_Lyso_102 CA_Lyso_105 1 4.374168e-03 1.768185e-05 ; 0.399122 2.705224e-01 9.999928e-01 5.485910e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 816 C_Lyso_102 CB_Lyso_105 1 3.805214e-03 1.280512e-05 ; 0.387110 2.826926e-01 1.000000e+00 4.340560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 817 C_Lyso_102 CG_Lyso_105 1 0.000000e+00 2.658643e-05 ; 0.415644 -2.658643e-05 1.021444e-02 5.902528e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 818 + C_Lyso_102 NE2_Lyso_105 1 0.000000e+00 2.749054e-06 ; 0.344032 -2.749054e-06 0.000000e+00 2.111412e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 795 821 C_Lyso_102 C_Lyso_105 1 7.745459e-03 4.559872e-05 ; 0.424930 3.289135e-01 8.078866e-01 1.961475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 822 C_Lyso_102 N_Lyso_106 1 3.093626e-03 7.040540e-06 ; 0.362680 3.398361e-01 9.968516e-01 2.525500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 824 C_Lyso_102 CA_Lyso_106 1 1.032561e-02 7.846214e-05 ; 0.443395 3.397123e-01 9.944798e-01 1.607875e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 825 @@ -46972,18 +52624,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- C_Lyso_102 N_Lyso_107 1 3.527056e-03 1.376599e-05 ; 0.396795 2.259213e-01 1.113390e-01 2.045000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 832 C_Lyso_102 CA_Lyso_107 1 6.219717e-03 5.472840e-05 ; 0.454367 1.767130e-01 4.319316e-02 5.155250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 833 C_Lyso_102 O_Lyso_107 1 1.270134e-03 3.914983e-06 ; 0.381487 1.030170e-01 1.046020e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 795 835 - C_Lyso_102 CA_Lyso_110 1 0.000000e+00 7.401247e-06 ; 0.373630 -7.401247e-06 4.784675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 853 - C_Lyso_102 C_Lyso_110 1 0.000000e+00 3.628840e-06 ; 0.352085 -3.628840e-06 1.076700e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 854 - C_Lyso_102 N_Lyso_111 1 0.000000e+00 1.823348e-06 ; 0.332460 -1.823348e-06 3.671050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 856 C_Lyso_102 CA_Lyso_111 1 8.447222e-03 1.084780e-04 ; 0.483917 1.644470e-01 3.411213e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 857 C_Lyso_102 CB_Lyso_111 1 1.086987e-02 8.778823e-05 ; 0.447922 3.364745e-01 9.344109e-01 2.514250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 858 C_Lyso_102 CG1_Lyso_111 1 1.377690e-03 1.416334e-06 ; 0.317689 3.350252e-01 9.087104e-01 4.999250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 795 859 C_Lyso_102 CG2_Lyso_111 1 1.377690e-03 1.416334e-06 ; 0.317689 3.350252e-01 9.087104e-01 4.999250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 795 860 - C_Lyso_102 CD1_Lyso_114 1 0.000000e+00 3.428074e-06 ; 0.350419 -3.428074e-06 1.784925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 876 - C_Lyso_102 CD2_Lyso_114 1 0.000000e+00 3.428074e-06 ; 0.350419 -3.428074e-06 1.784925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 877 - C_Lyso_102 CE1_Lyso_114 1 0.000000e+00 2.764774e-06 ; 0.344195 -2.764774e-06 9.481925e-04 8.920000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 878 - C_Lyso_102 CE2_Lyso_114 1 0.000000e+00 2.764774e-06 ; 0.344195 -2.764774e-06 9.481925e-04 8.920000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 879 - C_Lyso_102 NE1_Lyso_138 1 0.000000e+00 2.419524e-06 ; 0.340391 -2.419524e-06 3.351300e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 795 1078 O_Lyso_102 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 796 O_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.640423e-05 ; 0.415406 -2.640423e-05 9.999879e-01 9.999927e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 799 O_Lyso_102 CG1_Lyso_103 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 7.700072e-02 3.154534e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 800 @@ -46993,13 +52637,21 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 N_Lyso_104 1 0.000000e+00 1.907390e-06 ; 0.333711 -1.907390e-06 9.999707e-01 7.854814e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 804 O_Lyso_102 CA_Lyso_104 1 0.000000e+00 4.479505e-06 ; 0.358318 -4.479505e-06 9.997084e-01 6.070431e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 805 O_Lyso_102 CB_Lyso_104 1 0.000000e+00 2.041071e-06 ; 0.335600 -2.041071e-06 4.632152e-03 2.342463e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 806 + O_Lyso_102 CG_Lyso_104 1 0.000000e+00 8.051311e-07 ; 0.310567 -8.051311e-07 0.000000e+00 1.168352e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 807 + O_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.065825e-06 ; 0.335937 -2.065825e-06 0.000000e+00 1.430581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 808 + O_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.065825e-06 ; 0.335937 -2.065825e-06 0.000000e+00 1.430581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 809 + O_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.853854e-06 ; 0.332920 -1.853854e-06 0.000000e+00 1.153551e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 810 + O_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.853854e-06 ; 0.332920 -1.853854e-06 0.000000e+00 1.153551e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 811 + O_Lyso_102 CZ_Lyso_104 1 0.000000e+00 1.221393e-06 ; 0.321542 -1.221393e-06 0.000000e+00 7.722374e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 812 O_Lyso_102 C_Lyso_104 1 1.570496e-03 3.210061e-06 ; 0.356243 1.920881e-01 9.630446e-01 2.389856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 813 O_Lyso_102 O_Lyso_104 1 1.800757e-03 1.105919e-05 ; 0.427935 7.330393e-02 3.794064e-01 9.257756e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 814 O_Lyso_102 N_Lyso_105 1 4.206473e-04 1.701194e-07 ; 0.271940 2.600293e-01 1.000000e+00 6.713392e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 815 O_Lyso_102 CA_Lyso_105 1 1.022335e-03 1.083809e-06 ; 0.319320 2.410867e-01 1.000000e+00 9.665957e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 816 O_Lyso_102 CB_Lyso_105 1 9.973865e-04 9.984885e-07 ; 0.316286 2.490714e-01 9.999785e-01 8.289105e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 817 O_Lyso_102 CG_Lyso_105 1 3.388254e-03 1.828515e-05 ; 0.418813 1.569616e-01 2.368035e-01 1.155220e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 818 + O_Lyso_102 CD_Lyso_105 1 0.000000e+00 9.423139e-07 ; 0.314666 -9.423139e-07 0.000000e+00 3.589580e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 819 O_Lyso_102 OE1_Lyso_105 1 2.313717e-03 1.555503e-05 ; 0.434437 8.603788e-02 4.908253e-02 9.373695e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 820 + O_Lyso_102 NE2_Lyso_105 1 0.000000e+00 9.925448e-07 ; 0.316031 -9.925448e-07 0.000000e+00 5.360720e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 796 821 O_Lyso_102 C_Lyso_105 1 1.660732e-03 2.028029e-06 ; 0.326936 3.399890e-01 9.997880e-01 8.128575e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 822 O_Lyso_102 O_Lyso_105 1 6.157413e-03 3.943031e-05 ; 0.430929 2.403844e-01 7.050092e-01 6.907307e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 823 O_Lyso_102 N_Lyso_106 1 3.456652e-04 8.785638e-08 ; 0.251682 3.399994e-01 9.999875e-01 1.049375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 824 @@ -47018,18 +52670,13 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 796 842 O_Lyso_102 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 844 O_Lyso_102 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 851 - O_Lyso_102 CA_Lyso_110 1 0.000000e+00 2.336490e-06 ; 0.339401 -2.336490e-06 5.085875e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 853 - O_Lyso_102 C_Lyso_110 1 0.000000e+00 1.227403e-06 ; 0.321674 -1.227403e-06 6.062500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 854 - O_Lyso_102 O_Lyso_110 1 0.000000e+00 3.485639e-06 ; 0.350906 -3.485639e-06 4.996550e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 855 - O_Lyso_102 N_Lyso_111 1 0.000000e+00 5.572090e-07 ; 0.301186 -5.572090e-07 5.025325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 856 + O_Lyso_102 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 855 O_Lyso_102 CB_Lyso_111 1 7.951911e-03 5.449277e-05 ; 0.435824 2.900976e-01 3.827957e-01 3.968250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 858 O_Lyso_102 CG1_Lyso_111 1 1.175467e-03 1.036016e-06 ; 0.309642 3.334219e-01 8.811031e-01 4.538250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 859 O_Lyso_102 CG2_Lyso_111 1 1.175467e-03 1.036016e-06 ; 0.309642 3.334219e-01 8.811031e-01 4.538250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 860 O_Lyso_102 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 862 O_Lyso_102 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 867 O_Lyso_102 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 871 - O_Lyso_102 CE1_Lyso_114 1 0.000000e+00 1.130713e-06 ; 0.319482 -1.130713e-06 1.302800e-04 2.399500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 878 - O_Lyso_102 CE2_Lyso_114 1 0.000000e+00 1.130713e-06 ; 0.319482 -1.130713e-06 1.302800e-04 2.399500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 879 O_Lyso_102 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 882 O_Lyso_102 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 889 O_Lyso_102 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 894 @@ -47062,7 +52709,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1054 O_Lyso_102 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1060 O_Lyso_102 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1071 - O_Lyso_102 NE1_Lyso_138 1 0.000000e+00 7.333076e-07 ; 0.308158 -7.333076e-07 4.905075e-04 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 796 1078 O_Lyso_102 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1085 O_Lyso_102 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1097 O_Lyso_102 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1102 @@ -47096,7 +52742,13 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 796 1284 N_Lyso_103 CA_Lyso_104 1 0.000000e+00 3.311588e-06 ; 0.349411 -3.311588e-06 1.000000e+00 9.999282e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 805 N_Lyso_103 CB_Lyso_104 1 0.000000e+00 4.898404e-06 ; 0.360998 -4.898404e-06 6.378664e-01 1.849955e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 806 + N_Lyso_103 CG_Lyso_104 1 0.000000e+00 5.221969e-07 ; 0.299562 -5.221969e-07 0.000000e+00 9.299090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 807 + N_Lyso_103 CD1_Lyso_104 1 0.000000e+00 8.986337e-07 ; 0.313424 -8.986337e-07 0.000000e+00 2.473219e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 808 + N_Lyso_103 CD2_Lyso_104 1 0.000000e+00 8.986337e-07 ; 0.313424 -8.986337e-07 0.000000e+00 2.473219e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 809 + N_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.751622e-06 ; 0.331350 -1.751622e-06 0.000000e+00 4.143197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 810 + N_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.751622e-06 ; 0.331350 -1.751622e-06 0.000000e+00 4.143197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 811 N_Lyso_103 C_Lyso_104 1 2.845101e-03 1.399177e-05 ; 0.412378 1.446315e-01 4.648958e-01 2.875242e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 813 + N_Lyso_103 O_Lyso_104 1 0.000000e+00 1.893250e-07 ; 0.275275 -1.893250e-07 0.000000e+00 1.155540e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 797 814 N_Lyso_103 N_Lyso_105 1 3.924880e-03 1.167753e-05 ; 0.379246 3.297933e-01 8.837286e-01 1.549692e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 797 815 N_Lyso_103 CA_Lyso_105 1 1.332038e-02 1.366979e-04 ; 0.466166 3.244973e-01 7.420695e-01 8.122525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 816 N_Lyso_103 CB_Lyso_105 1 4.104969e-03 3.308731e-05 ; 0.447774 1.273205e-01 1.669719e-02 3.786725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 817 @@ -47104,12 +52756,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- N_Lyso_103 CA_Lyso_106 1 9.572978e-03 1.111935e-04 ; 0.475889 2.060415e-01 7.594735e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 825 N_Lyso_103 CB_Lyso_106 1 4.811722e-03 3.688267e-05 ; 0.444038 1.569346e-01 2.952075e-02 4.729500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 826 N_Lyso_103 CG_Lyso_106 1 6.127545e-03 4.524731e-05 ; 0.441284 2.074533e-01 7.803880e-02 8.750750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 827 - N_Lyso_103 SD_Lyso_106 1 0.000000e+00 1.619373e-06 ; 0.329189 -1.619373e-06 1.047557e-03 3.253750e-05 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 797 828 N_Lyso_103 N_Lyso_107 1 1.753508e-03 6.033972e-06 ; 0.388552 1.273949e-01 1.672111e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 797 832 N_Lyso_103 CA_Lyso_107 1 4.536060e-03 3.023925e-05 ; 0.433826 1.701087e-01 3.803848e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 833 N_Lyso_103 C_Lyso_107 1 2.147505e-03 1.049311e-05 ; 0.411935 1.098764e-01 1.193612e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 834 N_Lyso_103 O_Lyso_107 1 9.896565e-04 2.269298e-06 ; 0.363135 1.078990e-01 1.149049e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 797 835 - N_Lyso_103 CA_Lyso_108 1 0.000000e+00 9.906691e-06 ; 0.382820 -9.906691e-06 1.923150e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 837 N_Lyso_103 CB_Lyso_111 1 8.960119e-03 6.011486e-05 ; 0.434288 3.338764e-01 8.888435e-01 5.009250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 858 N_Lyso_103 CG1_Lyso_111 1 1.453873e-03 1.576484e-06 ; 0.320524 3.351994e-01 9.117616e-01 4.997250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 797 859 N_Lyso_103 CG2_Lyso_111 1 1.453873e-03 1.576484e-06 ; 0.320524 3.351994e-01 9.117616e-01 4.997250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 797 860 @@ -47117,12 +52767,20 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 CG_Lyso_104 1 0.000000e+00 5.861893e-05 ; 0.443952 -5.861893e-05 3.876101e-01 6.155628e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 807 CA_Lyso_103 CD1_Lyso_104 1 0.000000e+00 7.231863e-05 ; 0.451791 -7.231863e-05 2.095659e-01 3.669743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 808 CA_Lyso_103 CD2_Lyso_104 1 0.000000e+00 7.231863e-05 ; 0.451791 -7.231863e-05 2.095659e-01 3.669743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 809 + CA_Lyso_103 CE1_Lyso_104 1 0.000000e+00 9.986474e-06 ; 0.383075 -9.986474e-06 0.000000e+00 1.197193e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 810 + CA_Lyso_103 CE2_Lyso_104 1 0.000000e+00 9.986474e-06 ; 0.383075 -9.986474e-06 0.000000e+00 1.197193e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 811 + CA_Lyso_103 CZ_Lyso_104 1 0.000000e+00 6.311507e-06 ; 0.368704 -6.311507e-06 0.000000e+00 2.212235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 812 CA_Lyso_103 C_Lyso_104 1 0.000000e+00 8.144972e-06 ; 0.376624 -8.144972e-06 1.000000e+00 9.999927e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 813 CA_Lyso_103 O_Lyso_104 1 0.000000e+00 4.159407e-05 ; 0.431439 -4.159407e-05 1.256702e-01 6.961248e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 814 CA_Lyso_103 N_Lyso_105 1 0.000000e+00 2.191434e-06 ; 0.337593 -2.191434e-06 9.999952e-01 4.475729e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 815 CA_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.679477e-05 ; 0.400035 -1.679477e-05 1.000000e+00 4.258878e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 816 CA_Lyso_103 CB_Lyso_105 1 8.933687e-03 1.855598e-04 ; 0.524295 1.075270e-01 7.940498e-01 1.002877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 817 + CA_Lyso_103 CG_Lyso_105 1 0.000000e+00 2.527720e-05 ; 0.413899 -2.527720e-05 0.000000e+00 1.253756e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 818 + CA_Lyso_103 CD_Lyso_105 1 0.000000e+00 4.316670e-06 ; 0.357214 -4.316670e-06 0.000000e+00 7.762087e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 819 + CA_Lyso_103 OE1_Lyso_105 1 0.000000e+00 4.807645e-06 ; 0.360436 -4.807645e-06 0.000000e+00 4.037647e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 820 + CA_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.668952e-06 ; 0.374738 -7.668952e-06 0.000000e+00 1.403631e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 798 821 CA_Lyso_103 C_Lyso_105 1 1.016010e-02 1.242713e-04 ; 0.480005 2.076661e-01 8.628090e-01 1.586555e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 822 + CA_Lyso_103 O_Lyso_105 1 0.000000e+00 2.321530e-06 ; 0.339220 -2.321530e-06 0.000000e+00 2.636973e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 823 CA_Lyso_103 N_Lyso_106 1 5.988657e-03 2.702763e-05 ; 0.406518 3.317347e-01 9.996124e-01 1.688627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 824 CA_Lyso_103 CA_Lyso_106 1 1.113274e-02 1.237680e-04 ; 0.472427 2.503432e-01 1.000000e+00 8.088895e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 825 CA_Lyso_103 CB_Lyso_106 1 1.270037e-02 1.660679e-04 ; 0.485376 2.428216e-01 7.928152e-01 7.411707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 826 @@ -47130,6 +52788,7 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 SD_Lyso_106 1 0.000000e+00 2.171347e-04 ; 0.495139 -2.171347e-04 7.164377e-03 2.769312e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 798 828 CA_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.760166e-04 ; 0.486552 -1.760166e-04 2.228450e-02 7.174190e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 798 829 CA_Lyso_103 C_Lyso_106 1 1.198924e-02 1.058758e-04 ; 0.454640 3.394114e-01 9.887378e-01 8.283825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 830 + CA_Lyso_103 O_Lyso_106 1 0.000000e+00 4.302995e-06 ; 0.357120 -4.302995e-06 0.000000e+00 1.823482e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 831 CA_Lyso_103 N_Lyso_107 1 3.095300e-03 7.044766e-06 ; 0.362683 3.400000e-01 1.000000e+00 2.605800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 832 CA_Lyso_103 CA_Lyso_107 1 4.443823e-03 1.452027e-05 ; 0.385215 3.400000e-01 1.000000e+00 1.412505e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 833 CA_Lyso_103 C_Lyso_107 1 3.863985e-03 1.097921e-05 ; 0.376348 3.399695e-01 9.994125e-01 7.433750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 834 @@ -47139,8 +52798,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 CB_Lyso_108 1 1.898416e-02 3.451977e-04 ; 0.512798 2.610085e-01 2.187110e-01 1.041825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 838 CA_Lyso_103 CG_Lyso_108 1 2.008557e-02 3.751349e-04 ; 0.515091 2.688567e-01 2.543648e-01 1.772175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 839 CA_Lyso_103 CD_Lyso_108 1 6.300441e-03 8.977885e-05 ; 0.492380 1.105371e-01 1.208884e-02 1.851700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 840 - CA_Lyso_103 CA_Lyso_110 1 0.000000e+00 3.521504e-05 ; 0.425495 -3.521504e-05 7.158825e-04 5.152500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 853 - CA_Lyso_103 C_Lyso_110 1 0.000000e+00 2.047008e-05 ; 0.406687 -2.047008e-05 3.497000e-05 2.900000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 854 CA_Lyso_103 N_Lyso_111 1 3.366258e-03 3.653511e-05 ; 0.470537 7.753974e-02 6.406590e-03 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 856 CA_Lyso_103 CA_Lyso_111 1 3.475654e-02 9.270475e-04 ; 0.546610 3.257699e-01 7.604655e-01 5.057000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 857 CA_Lyso_103 CB_Lyso_111 1 1.063811e-02 8.321797e-05 ; 0.445546 3.399785e-01 9.995869e-01 2.011400e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 858 @@ -47153,15 +52810,26 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_103 CD2_Lyso_104 1 0.000000e+00 4.850896e-05 ; 0.437004 -4.850896e-05 1.885436e-01 7.505309e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 809 CB_Lyso_103 CE1_Lyso_104 1 0.000000e+00 6.351636e-06 ; 0.368899 -6.351636e-06 5.258297e-03 2.808394e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 810 CB_Lyso_103 CE2_Lyso_104 1 0.000000e+00 6.351636e-06 ; 0.368899 -6.351636e-06 5.258297e-03 2.808394e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 811 - CB_Lyso_103 CZ_Lyso_104 1 0.000000e+00 1.443574e-05 ; 0.395021 -1.443574e-05 2.137500e-05 1.407487e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 812 + CB_Lyso_103 CZ_Lyso_104 1 0.000000e+00 6.035478e-06 ; 0.367332 -6.035478e-06 2.137500e-05 1.407487e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 812 CB_Lyso_103 C_Lyso_104 1 0.000000e+00 4.674987e-05 ; 0.435661 -4.674987e-05 6.998859e-01 7.918407e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 813 + CB_Lyso_103 O_Lyso_104 1 0.000000e+00 4.412804e-06 ; 0.357871 -4.412804e-06 0.000000e+00 3.849918e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 814 CB_Lyso_103 N_Lyso_105 1 0.000000e+00 1.102292e-04 ; 0.467941 -1.102292e-04 1.331528e-02 1.581381e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 815 CB_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.204192e-03 ; 0.571116 -1.204192e-03 6.215327e-03 2.532541e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 816 + CB_Lyso_103 CB_Lyso_105 1 0.000000e+00 2.586949e-05 ; 0.414698 -2.586949e-05 0.000000e+00 1.141219e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 817 + CB_Lyso_103 CG_Lyso_105 1 0.000000e+00 3.121050e-05 ; 0.421236 -3.121050e-05 0.000000e+00 1.290978e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 818 + CB_Lyso_103 CD_Lyso_105 1 0.000000e+00 7.799191e-06 ; 0.375264 -7.799191e-06 0.000000e+00 2.860983e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 819 + CB_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.790037e-06 ; 0.353362 -3.790037e-06 0.000000e+00 1.523492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 820 + CB_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.102795e-05 ; 0.386255 -1.102795e-05 0.000000e+00 3.747143e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 799 821 + CB_Lyso_103 C_Lyso_105 1 0.000000e+00 7.998414e-06 ; 0.376054 -7.998414e-06 0.000000e+00 3.407765e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 822 + CB_Lyso_103 O_Lyso_105 1 0.000000e+00 4.632760e-06 ; 0.359324 -4.632760e-06 0.000000e+00 4.349027e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 823 CB_Lyso_103 N_Lyso_106 1 0.000000e+00 8.655351e-06 ; 0.378536 -8.655351e-06 1.827127e-03 4.645250e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 824 CB_Lyso_103 CA_Lyso_106 1 1.460063e-02 4.643528e-04 ; 0.562876 1.147717e-01 2.075328e-01 2.280041e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 825 CB_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.803759e-04 ; 0.487545 -1.803759e-04 1.819884e-02 1.560957e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 826 CB_Lyso_103 CG_Lyso_106 1 0.000000e+00 2.346677e-04 ; 0.498354 -2.346677e-04 8.880577e-03 1.607486e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 827 + CB_Lyso_103 SD_Lyso_106 1 0.000000e+00 7.465980e-06 ; 0.373902 -7.465980e-06 0.000000e+00 8.598317e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 799 828 + CB_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.796900e-05 ; 0.402294 -1.796900e-05 0.000000e+00 1.469989e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 829 CB_Lyso_103 C_Lyso_106 1 6.029961e-03 8.849616e-05 ; 0.494806 1.027175e-01 1.841324e-02 2.551072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 830 + CB_Lyso_103 O_Lyso_106 1 0.000000e+00 4.683637e-06 ; 0.359652 -4.683637e-06 0.000000e+00 3.321202e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 831 CB_Lyso_103 N_Lyso_107 1 9.836797e-03 7.445267e-05 ; 0.443103 3.249131e-01 7.480297e-01 1.168297e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 832 CB_Lyso_103 CA_Lyso_107 1 7.801840e-03 5.175767e-05 ; 0.433474 2.940081e-01 9.969779e-01 3.480710e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 833 CB_Lyso_103 C_Lyso_107 1 5.131510e-03 1.938006e-05 ; 0.394625 3.396840e-01 9.939387e-01 5.014625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 834 @@ -47174,7 +52842,8 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_103 OE1_Lyso_108 1 2.199395e-03 7.639386e-06 ; 0.389158 1.583026e-01 3.030816e-02 7.770775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 799 841 CB_Lyso_103 OE2_Lyso_108 1 2.199395e-03 7.639386e-06 ; 0.389158 1.583026e-01 3.030816e-02 7.770775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 799 842 CB_Lyso_103 C_Lyso_108 1 8.923668e-03 1.166278e-04 ; 0.485337 1.706965e-01 3.847120e-02 1.465900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 843 - CB_Lyso_103 N_Lyso_111 1 0.000000e+00 8.946118e-06 ; 0.379580 -8.946118e-06 4.408825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 856 + CB_Lyso_103 CB_Lyso_109 1 0.000000e+00 6.839367e-05 ; 0.449695 -6.839367e-05 0.000000e+00 1.912640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 847 + CB_Lyso_103 CG2_Lyso_109 1 0.000000e+00 2.476992e-05 ; 0.413200 -2.476992e-05 0.000000e+00 1.914955e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 849 CB_Lyso_103 CA_Lyso_111 1 3.379430e-02 1.016914e-03 ; 0.557708 2.807647e-01 3.198688e-01 1.389825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 857 CB_Lyso_103 CB_Lyso_111 1 1.287848e-02 1.220180e-04 ; 0.460002 3.398170e-01 9.964850e-01 3.943550e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 858 CB_Lyso_103 CG1_Lyso_111 1 4.827836e-03 1.720650e-05 ; 0.390832 3.386510e-01 9.743748e-01 3.911325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 859 @@ -47189,11 +52858,25 @@ CG1_Lyso_103 CD2_Lyso_104 1 1.372523e-03 6.601528e-06 ; 0.410854 7.134023e- CG1_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 810 CG1_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 811 CG1_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.127957e-06 ; 0.347754 -3.127957e-06 1.697650e-03 1.380455e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 812 -CG1_Lyso_103 C_Lyso_104 1 0.000000e+00 6.444857e-06 ; 0.369347 -6.444857e-06 2.537900e-04 3.576798e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 813 +CG1_Lyso_103 C_Lyso_104 1 0.000000e+00 4.581162e-06 ; 0.358989 -4.581162e-06 0.000000e+00 2.080644e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 813 +CG1_Lyso_103 O_Lyso_104 1 0.000000e+00 2.607706e-06 ; 0.342522 -2.607706e-06 0.000000e+00 1.327594e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 814 +CG1_Lyso_103 N_Lyso_105 1 0.000000e+00 2.524133e-06 ; 0.341593 -2.524133e-06 0.000000e+00 4.983828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 815 +CG1_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.043392e-05 ; 0.406627 -2.043392e-05 0.000000e+00 9.578089e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 816 +CG1_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.076110e-05 ; 0.385468 -1.076110e-05 0.000000e+00 5.760883e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 817 +CG1_Lyso_103 CG_Lyso_105 1 0.000000e+00 1.607306e-05 ; 0.398573 -1.607306e-05 0.000000e+00 9.795736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 818 +CG1_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.546909e-06 ; 0.351415 -3.546909e-06 0.000000e+00 2.473482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 819 +CG1_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.012635e-06 ; 0.346667 -3.012635e-06 0.000000e+00 1.321511e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 820 +CG1_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.921717e-06 ; 0.375752 -7.921717e-06 0.000000e+00 3.700684e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 800 821 +CG1_Lyso_103 C_Lyso_105 1 0.000000e+00 3.419260e-06 ; 0.350344 -3.419260e-06 0.000000e+00 1.715197e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 822 +CG1_Lyso_103 O_Lyso_105 1 0.000000e+00 4.642224e-06 ; 0.359385 -4.642224e-06 0.000000e+00 2.301523e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 823 +CG1_Lyso_103 N_Lyso_106 1 0.000000e+00 1.779718e-06 ; 0.331789 -1.779718e-06 0.000000e+00 6.874172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 824 CG1_Lyso_103 CA_Lyso_106 1 0.000000e+00 1.093766e-05 ; 0.385991 -1.093766e-05 3.863752e-03 1.279971e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 825 -CG1_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.335614e-05 ; 0.392470 -1.335614e-05 1.061732e-03 8.642765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 826 -CG1_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.176531e-05 ; 0.388344 -1.176531e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 827 -CG1_Lyso_103 C_Lyso_106 1 0.000000e+00 4.910832e-06 ; 0.361074 -4.910832e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 830 +CG1_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.214947e-05 ; 0.389386 -1.214947e-05 7.337500e-06 1.462334e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 826 +CG1_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.078818e-05 ; 0.385548 -1.078818e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 827 +CG1_Lyso_103 SD_Lyso_106 1 0.000000e+00 5.622777e-06 ; 0.365171 -5.622777e-06 0.000000e+00 6.149850e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 800 828 +CG1_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.772894e-05 ; 0.401843 -1.772894e-05 0.000000e+00 1.022390e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 829 +CG1_Lyso_103 C_Lyso_106 1 0.000000e+00 4.843006e-06 ; 0.360656 -4.843006e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 830 +CG1_Lyso_103 O_Lyso_106 1 0.000000e+00 1.600165e-06 ; 0.328862 -1.600165e-06 0.000000e+00 2.189385e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 831 CG1_Lyso_103 N_Lyso_107 1 3.450507e-03 1.456634e-05 ; 0.402017 2.043409e-01 7.350231e-02 1.094157e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 832 CG1_Lyso_103 CA_Lyso_107 1 4.737568e-03 1.919371e-05 ; 0.399271 2.923425e-01 8.968649e-01 3.233170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 833 CG1_Lyso_103 C_Lyso_107 1 2.555586e-03 5.004203e-06 ; 0.353705 3.262769e-01 7.679202e-01 5.999800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 834 @@ -47209,7 +52892,7 @@ CG1_Lyso_103 C_Lyso_108 1 5.247077e-03 3.194930e-05 ; 0.427324 2.154337e- CG1_Lyso_103 O_Lyso_108 1 2.014254e-03 7.078109e-06 ; 0.389913 1.433016e-01 2.270896e-02 2.589600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 844 CG1_Lyso_103 CA_Lyso_111 1 1.082628e-02 1.252899e-04 ; 0.475597 2.338743e-01 1.297510e-01 1.876300e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 857 CG1_Lyso_103 CB_Lyso_111 1 3.074533e-03 7.107222e-06 ; 0.363625 3.325052e-01 8.656977e-01 4.049750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 858 -CG1_Lyso_103 CG1_Lyso_111 1 1.569278e-03 2.146301e-06 ; 0.333169 2.868464e-01 3.595812e-01 3.376400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 859 +CG1_Lyso_103 CG1_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e-01 8.657185e-01 3.156525e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 859 CG1_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e-01 8.657185e-01 3.156525e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 860 CG2_Lyso_103 O_Lyso_103 1 0.000000e+00 2.468878e-06 ; 0.340964 -2.468878e-06 9.991919e-01 9.175734e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 803 CG2_Lyso_103 N_Lyso_104 1 0.000000e+00 4.336828e-06 ; 0.357353 -4.336828e-06 9.935502e-01 9.866015e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 804 @@ -47221,11 +52904,25 @@ CG2_Lyso_103 CD2_Lyso_104 1 1.372523e-03 6.601528e-06 ; 0.410854 7.134023e- CG2_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 810 CG2_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 811 CG2_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.127957e-06 ; 0.347754 -3.127957e-06 1.697650e-03 1.380455e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 812 -CG2_Lyso_103 C_Lyso_104 1 0.000000e+00 6.444857e-06 ; 0.369347 -6.444857e-06 2.537900e-04 3.576798e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 813 +CG2_Lyso_103 C_Lyso_104 1 0.000000e+00 4.581162e-06 ; 0.358989 -4.581162e-06 0.000000e+00 2.080644e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 813 +CG2_Lyso_103 O_Lyso_104 1 0.000000e+00 2.607706e-06 ; 0.342522 -2.607706e-06 0.000000e+00 1.327594e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 814 +CG2_Lyso_103 N_Lyso_105 1 0.000000e+00 2.524133e-06 ; 0.341593 -2.524133e-06 0.000000e+00 4.983828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 815 +CG2_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.043392e-05 ; 0.406627 -2.043392e-05 0.000000e+00 9.578089e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 801 816 +CG2_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.076110e-05 ; 0.385468 -1.076110e-05 0.000000e+00 5.760883e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 817 +CG2_Lyso_103 CG_Lyso_105 1 0.000000e+00 1.607306e-05 ; 0.398573 -1.607306e-05 0.000000e+00 9.795736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 818 +CG2_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.546909e-06 ; 0.351415 -3.546909e-06 0.000000e+00 2.473482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 819 +CG2_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.012635e-06 ; 0.346667 -3.012635e-06 0.000000e+00 1.321511e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 820 +CG2_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.921717e-06 ; 0.375752 -7.921717e-06 0.000000e+00 3.700684e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 801 821 +CG2_Lyso_103 C_Lyso_105 1 0.000000e+00 3.419260e-06 ; 0.350344 -3.419260e-06 0.000000e+00 1.715197e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 822 +CG2_Lyso_103 O_Lyso_105 1 0.000000e+00 4.642224e-06 ; 0.359385 -4.642224e-06 0.000000e+00 2.301523e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 823 +CG2_Lyso_103 N_Lyso_106 1 0.000000e+00 1.779718e-06 ; 0.331789 -1.779718e-06 0.000000e+00 6.874172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 824 CG2_Lyso_103 CA_Lyso_106 1 0.000000e+00 1.093766e-05 ; 0.385991 -1.093766e-05 3.863752e-03 1.279971e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 801 825 -CG2_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.335614e-05 ; 0.392470 -1.335614e-05 1.061732e-03 8.642765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 826 -CG2_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.176531e-05 ; 0.388344 -1.176531e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 827 -CG2_Lyso_103 C_Lyso_106 1 0.000000e+00 4.910832e-06 ; 0.361074 -4.910832e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 830 +CG2_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.214947e-05 ; 0.389386 -1.214947e-05 7.337500e-06 1.462334e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 826 +CG2_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.078818e-05 ; 0.385548 -1.078818e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 827 +CG2_Lyso_103 SD_Lyso_106 1 0.000000e+00 5.622777e-06 ; 0.365171 -5.622777e-06 0.000000e+00 6.149850e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 801 828 +CG2_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.772894e-05 ; 0.401843 -1.772894e-05 0.000000e+00 1.022390e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 801 829 +CG2_Lyso_103 C_Lyso_106 1 0.000000e+00 4.843006e-06 ; 0.360656 -4.843006e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 830 +CG2_Lyso_103 O_Lyso_106 1 0.000000e+00 1.600165e-06 ; 0.328862 -1.600165e-06 0.000000e+00 2.189385e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 831 CG2_Lyso_103 N_Lyso_107 1 3.450507e-03 1.456634e-05 ; 0.402017 2.043409e-01 7.350231e-02 1.094157e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 832 CG2_Lyso_103 CA_Lyso_107 1 4.737568e-03 1.919371e-05 ; 0.399271 2.923425e-01 8.968649e-01 3.233170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 833 CG2_Lyso_103 C_Lyso_107 1 2.555586e-03 5.004203e-06 ; 0.353705 3.262769e-01 7.679202e-01 5.999800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 834 @@ -47246,17 +52943,24 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- C_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.542696e-05 ; 0.397213 -1.542696e-05 8.824247e-01 9.428134e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 807 C_Lyso_103 CD1_Lyso_104 1 0.000000e+00 1.957895e-05 ; 0.405181 -1.957895e-05 3.424520e-01 5.045744e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 808 C_Lyso_103 CD2_Lyso_104 1 0.000000e+00 1.957895e-05 ; 0.405181 -1.957895e-05 3.424520e-01 5.045744e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 809 - C_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.058351e-06 ; 0.347102 -3.058351e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 810 - C_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.058351e-06 ; 0.347102 -3.058351e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 811 + C_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.867120e-06 ; 0.333118 -1.867120e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 810 + C_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.867120e-06 ; 0.333118 -1.867120e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 811 + C_Lyso_103 CZ_Lyso_104 1 0.000000e+00 8.331674e-07 ; 0.311454 -8.331674e-07 0.000000e+00 7.852617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 812 C_Lyso_103 O_Lyso_104 1 0.000000e+00 5.460694e-06 ; 0.364282 -5.460694e-06 9.998357e-01 8.979737e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 814 C_Lyso_103 N_Lyso_105 1 0.000000e+00 4.971092e-07 ; 0.298335 -4.971092e-07 9.999971e-01 9.472475e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 815 C_Lyso_103 CA_Lyso_105 1 0.000000e+00 3.184005e-06 ; 0.348269 -3.184005e-06 1.000000e+00 7.631379e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 816 C_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.283367e-05 ; 0.391167 -1.283367e-05 4.939806e-01 1.829702e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 817 + C_Lyso_103 CG_Lyso_105 1 0.000000e+00 5.622704e-06 ; 0.365170 -5.622704e-06 0.000000e+00 1.670290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 818 + C_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.036241e-06 ; 0.346892 -3.036241e-06 0.000000e+00 4.337052e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 819 + C_Lyso_103 OE1_Lyso_105 1 0.000000e+00 8.614599e-07 ; 0.312322 -8.614599e-07 0.000000e+00 1.893345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 820 + C_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.106847e-06 ; 0.318914 -1.106847e-06 0.000000e+00 8.554417e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 802 821 C_Lyso_103 C_Lyso_105 1 3.504063e-03 1.565363e-05 ; 0.405827 1.960959e-01 9.617657e-01 2.209536e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 822 + C_Lyso_103 O_Lyso_105 1 0.000000e+00 4.355896e-07 ; 0.295069 -4.355896e-07 0.000000e+00 2.005000e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 823 C_Lyso_103 N_Lyso_106 1 2.541820e-03 4.976720e-06 ; 0.353698 3.245536e-01 9.973506e-01 1.934472e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 824 C_Lyso_103 CA_Lyso_106 1 8.933693e-03 6.673865e-05 ; 0.442138 2.989679e-01 9.985641e-01 3.168905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 825 C_Lyso_103 CB_Lyso_106 1 7.064266e-03 6.576807e-05 ; 0.458660 1.896964e-01 1.136482e-01 2.953080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 826 C_Lyso_103 CG_Lyso_106 1 3.927315e-03 3.916936e-05 ; 0.463954 9.844304e-02 2.034343e-02 3.060120e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 827 + C_Lyso_103 CE_Lyso_106 1 0.000000e+00 5.185903e-06 ; 0.362718 -5.185903e-06 0.000000e+00 2.723055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 829 C_Lyso_103 C_Lyso_106 1 7.865355e-03 4.820247e-05 ; 0.427785 3.208539e-01 6.918256e-01 5.105000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 830 C_Lyso_103 N_Lyso_107 1 2.100072e-03 3.242870e-06 ; 0.339977 3.400000e-01 9.999994e-01 1.318925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 832 C_Lyso_103 CA_Lyso_107 1 3.933329e-03 1.137582e-05 ; 0.377460 3.399992e-01 9.999848e-01 5.664725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 833 @@ -47264,7 +52968,6 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- C_Lyso_103 O_Lyso_107 1 2.712073e-03 8.240300e-06 ; 0.380575 2.231515e-01 1.055603e-01 3.172500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 835 C_Lyso_103 N_Lyso_108 1 2.965419e-03 1.450915e-05 ; 0.412027 1.515201e-01 2.659980e-02 1.750000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 836 C_Lyso_103 CA_Lyso_108 1 1.046531e-02 1.457002e-04 ; 0.490476 1.879248e-01 5.359345e-02 3.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 837 - C_Lyso_103 CG_Lyso_108 1 0.000000e+00 1.012770e-05 ; 0.383524 -1.012770e-05 2.862750e-05 3.231250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 839 C_Lyso_103 CB_Lyso_111 1 5.091808e-03 7.380258e-05 ; 0.493780 8.782386e-02 7.808562e-03 2.678250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 858 C_Lyso_103 CG1_Lyso_111 1 8.432082e-03 6.160081e-05 ; 0.440496 2.885514e-01 3.715743e-01 4.787750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 859 C_Lyso_103 CG2_Lyso_111 1 8.432082e-03 6.160081e-05 ; 0.440496 2.885514e-01 3.715743e-01 4.787750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 860 @@ -47273,17 +52976,25 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- O_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.810720e-06 ; 0.332267 -1.810720e-06 2.579195e-03 3.660692e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 807 O_Lyso_103 CD1_Lyso_104 1 0.000000e+00 2.448924e-06 ; 0.340733 -2.448924e-06 4.396915e-03 2.003862e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 808 O_Lyso_103 CD2_Lyso_104 1 0.000000e+00 2.448924e-06 ; 0.340733 -2.448924e-06 4.396915e-03 2.003862e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 809 + O_Lyso_103 CE1_Lyso_104 1 0.000000e+00 7.009481e-07 ; 0.307001 -7.009481e-07 0.000000e+00 3.306986e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 810 + O_Lyso_103 CE2_Lyso_104 1 0.000000e+00 7.009481e-07 ; 0.307001 -7.009481e-07 0.000000e+00 3.306986e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 811 + O_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.884488e-07 ; 0.292266 -3.884488e-07 0.000000e+00 9.347150e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 812 O_Lyso_103 C_Lyso_104 1 0.000000e+00 4.177782e-07 ; 0.294044 -4.177782e-07 1.000000e+00 9.793700e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 813 O_Lyso_103 O_Lyso_104 1 0.000000e+00 2.407581e-06 ; 0.340250 -2.407581e-06 1.000000e+00 8.584249e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 814 O_Lyso_103 N_Lyso_105 1 0.000000e+00 7.879927e-07 ; 0.310011 -7.879927e-07 9.997201e-01 6.018474e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 815 O_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.929552e-06 ; 0.345860 -2.929552e-06 9.975252e-01 4.614966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 803 816 - O_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 803 820 + O_Lyso_103 CG_Lyso_105 1 0.000000e+00 4.078792e-06 ; 0.355531 -4.078792e-06 0.000000e+00 1.910807e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 818 + O_Lyso_103 CD_Lyso_105 1 0.000000e+00 5.322964e-07 ; 0.300040 -5.322964e-07 0.000000e+00 2.464558e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 819 + O_Lyso_103 OE1_Lyso_105 1 0.000000e+00 4.476663e-06 ; 0.358300 -4.476663e-06 0.000000e+00 4.905825e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 820 + O_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.300437e-06 ; 0.323227 -1.300437e-06 0.000000e+00 2.145487e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 803 821 O_Lyso_103 C_Lyso_105 1 1.539289e-03 2.799732e-06 ; 0.349381 2.115748e-01 9.013696e-01 1.537369e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 822 O_Lyso_103 O_Lyso_105 1 2.137191e-03 1.087381e-05 ; 0.414721 1.050134e-01 4.962520e-01 6.578212e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 823 O_Lyso_103 N_Lyso_106 1 6.886952e-04 4.134344e-07 ; 0.290445 2.868056e-01 9.847122e-01 3.948965e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 824 O_Lyso_103 CA_Lyso_106 1 2.901354e-03 7.856928e-06 ; 0.373344 2.678481e-01 9.964735e-01 5.755285e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 803 825 O_Lyso_103 CB_Lyso_106 1 2.871134e-03 1.371045e-05 ; 0.410361 1.503124e-01 9.251335e-02 5.129175e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 826 O_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.747995e-05 ; 0.401370 -1.747995e-05 8.551405e-03 5.742475e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 827 + O_Lyso_103 SD_Lyso_106 1 0.000000e+00 8.986609e-07 ; 0.313425 -8.986609e-07 0.000000e+00 2.153258e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 803 828 + O_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.777205e-06 ; 0.331750 -1.777205e-06 0.000000e+00 4.729210e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 803 829 O_Lyso_103 C_Lyso_106 1 2.472446e-03 4.501132e-06 ; 0.349435 3.395251e-01 9.909042e-01 7.590500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 830 O_Lyso_103 O_Lyso_106 1 6.424389e-03 4.514137e-05 ; 0.437647 2.285751e-01 3.036458e-01 3.733978e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 831 O_Lyso_103 N_Lyso_107 1 3.376541e-04 8.383108e-08 ; 0.250701 3.400000e-01 1.000000e+00 5.217450e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 832 @@ -47369,27 +53080,40 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- N_Lyso_104 CD2_Lyso_104 1 0.000000e+00 5.572178e-06 ; 0.364896 -5.572178e-06 8.747191e-01 8.344698e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 809 N_Lyso_104 CE1_Lyso_104 1 0.000000e+00 7.963203e-06 ; 0.375916 -7.963203e-06 9.787266e-02 2.528963e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 810 N_Lyso_104 CE2_Lyso_104 1 0.000000e+00 7.963203e-06 ; 0.375916 -7.963203e-06 9.787266e-02 2.528963e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 811 + N_Lyso_104 CZ_Lyso_104 1 0.000000e+00 7.154910e-07 ; 0.307527 -7.154910e-07 0.000000e+00 2.241625e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 812 N_Lyso_104 CA_Lyso_105 1 0.000000e+00 4.407369e-06 ; 0.357834 -4.407369e-06 1.000000e+00 9.999644e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 804 816 N_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.982638e-06 ; 0.367063 -5.982638e-06 3.900101e-01 2.177345e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 817 + N_Lyso_104 CG_Lyso_105 1 0.000000e+00 2.901507e-06 ; 0.345583 -2.901507e-06 0.000000e+00 1.225793e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 818 + N_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.527069e-06 ; 0.327583 -1.527069e-06 0.000000e+00 1.568970e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 804 821 N_Lyso_104 C_Lyso_105 1 0.000000e+00 2.110769e-06 ; 0.336540 -2.110769e-06 1.615252e-01 4.688053e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 822 + N_Lyso_104 O_Lyso_105 1 0.000000e+00 2.396414e-07 ; 0.280735 -2.396414e-07 0.000000e+00 2.174548e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 804 823 N_Lyso_104 N_Lyso_106 1 3.100738e-03 1.149313e-05 ; 0.393395 2.091375e-01 2.063209e-01 3.687970e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 824 N_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 6.731505e-03 2.382222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 804 825 + N_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.707416e-06 ; 0.352714 -3.707416e-06 0.000000e+00 1.523522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 827 + N_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.761625e-06 ; 0.344163 -2.761625e-06 0.000000e+00 1.506605e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 804 829 N_Lyso_104 CA_Lyso_107 1 3.630406e-03 2.877722e-05 ; 0.446528 1.144990e-01 1.304651e-02 3.067550e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 833 - N_Lyso_104 NH1_Lyso_145 1 0.000000e+00 1.635908e-06 ; 0.329468 -1.635908e-06 4.892500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 1144 - N_Lyso_104 NH2_Lyso_145 1 0.000000e+00 1.635908e-06 ; 0.329468 -1.635908e-06 4.892500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 1145 CA_Lyso_104 CE1_Lyso_104 1 0.000000e+00 1.767609e-05 ; 0.401743 -1.767609e-05 9.999893e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 810 CA_Lyso_104 CE2_Lyso_104 1 0.000000e+00 1.767609e-05 ; 0.401743 -1.767609e-05 9.999893e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 811 CA_Lyso_104 CZ_Lyso_104 1 0.000000e+00 1.516554e-05 ; 0.396648 -1.516554e-05 9.999722e-01 9.995318e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 812 CA_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.140024e-05 ; 0.439117 -5.140024e-05 9.999820e-01 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 817 CA_Lyso_104 CG_Lyso_105 1 0.000000e+00 4.761650e-04 ; 0.528623 -4.761650e-04 2.126895e-01 8.601790e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 818 + CA_Lyso_104 CD_Lyso_105 1 0.000000e+00 8.176019e-06 ; 0.376743 -8.176019e-06 0.000000e+00 4.340665e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 819 + CA_Lyso_104 OE1_Lyso_105 1 0.000000e+00 2.690010e-06 ; 0.343410 -2.690010e-06 0.000000e+00 8.013675e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 820 + CA_Lyso_104 NE2_Lyso_105 1 0.000000e+00 8.128845e-06 ; 0.376561 -8.128845e-06 0.000000e+00 2.553140e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 805 821 CA_Lyso_104 C_Lyso_105 1 0.000000e+00 1.192027e-05 ; 0.388768 -1.192027e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 822 CA_Lyso_104 O_Lyso_105 1 0.000000e+00 5.056037e-05 ; 0.438515 -5.056037e-05 7.247147e-02 7.086254e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 823 CA_Lyso_104 N_Lyso_106 1 0.000000e+00 7.183454e-06 ; 0.372701 -7.183454e-06 9.991283e-01 4.109309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 824 CA_Lyso_104 CA_Lyso_106 1 0.000000e+00 6.723918e-05 ; 0.449057 -6.723918e-05 9.950666e-01 3.868895e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 805 825 - CA_Lyso_104 CB_Lyso_106 1 0.000000e+00 3.108310e-05 ; 0.421092 -3.108310e-05 2.551750e-04 9.414837e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 826 - CA_Lyso_104 C_Lyso_106 1 0.000000e+00 8.261546e-06 ; 0.377070 -8.261546e-06 5.534500e-04 2.235815e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 830 + CA_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.266560e-05 ; 0.410154 -2.266560e-05 2.551750e-04 9.414837e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 826 + CA_Lyso_104 CG_Lyso_106 1 0.000000e+00 2.509025e-05 ; 0.413643 -2.509025e-05 0.000000e+00 1.096942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 827 + CA_Lyso_104 SD_Lyso_106 1 0.000000e+00 6.840046e-06 ; 0.371183 -6.840046e-06 0.000000e+00 1.591361e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 805 828 + CA_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.749156e-05 ; 0.401392 -1.749156e-05 0.000000e+00 3.765958e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 805 829 + CA_Lyso_104 C_Lyso_106 1 0.000000e+00 6.352708e-06 ; 0.368904 -6.352708e-06 5.534500e-04 2.235815e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 830 + CA_Lyso_104 O_Lyso_106 1 0.000000e+00 2.386580e-06 ; 0.340002 -2.386580e-06 0.000000e+00 2.652270e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 831 CA_Lyso_104 N_Lyso_107 1 8.081039e-03 8.452226e-05 ; 0.467646 1.931538e-01 5.180684e-01 1.259523e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 832 CA_Lyso_104 CA_Lyso_107 1 1.484029e-02 3.116892e-04 ; 0.525267 1.766456e-01 5.616081e-01 1.875906e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 833 + CA_Lyso_104 O_Lyso_107 1 0.000000e+00 4.311765e-06 ; 0.357181 -4.311765e-06 0.000000e+00 1.848847e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 835 + CA_Lyso_104 CG2_Lyso_109 1 0.000000e+00 2.459754e-05 ; 0.412960 -2.459754e-05 0.000000e+00 1.826102e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 805 849 CA_Lyso_104 CZ_Lyso_145 1 6.375388e-03 8.979954e-05 ; 0.491430 1.131564e-01 1.271377e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 1143 CA_Lyso_104 NH1_Lyso_145 1 8.547687e-03 6.058506e-05 ; 0.438281 3.014891e-01 4.766126e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 1144 CA_Lyso_104 NH2_Lyso_145 1 8.547687e-03 6.058506e-05 ; 0.438281 3.014891e-01 4.766126e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 1145 @@ -47397,52 +53121,209 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- CB_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.605490e-05 ; 0.414945 -2.605490e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 816 CB_Lyso_104 CB_Lyso_105 1 0.000000e+00 1.617269e-05 ; 0.398779 -1.617269e-05 9.829597e-01 5.137853e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 817 CB_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.275807e-05 ; 0.390975 -1.275807e-05 3.825940e-03 1.513569e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 818 + CB_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.573000e-06 ; 0.342140 -2.573000e-06 0.000000e+00 7.310207e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 819 + CB_Lyso_104 OE1_Lyso_105 1 0.000000e+00 2.139983e-06 ; 0.336926 -2.139983e-06 0.000000e+00 2.157180e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 820 + CB_Lyso_104 NE2_Lyso_105 1 0.000000e+00 4.430305e-06 ; 0.357989 -4.430305e-06 0.000000e+00 6.545082e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 806 821 CB_Lyso_104 C_Lyso_105 1 0.000000e+00 1.113528e-04 ; 0.468337 -1.113528e-04 1.370385e-02 5.545715e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 822 + CB_Lyso_104 O_Lyso_105 1 0.000000e+00 1.906873e-06 ; 0.333703 -1.906873e-06 0.000000e+00 2.143645e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 823 + CB_Lyso_104 N_Lyso_106 1 0.000000e+00 3.075481e-06 ; 0.347264 -3.075481e-06 0.000000e+00 8.803414e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 824 + CB_Lyso_104 CA_Lyso_106 1 0.000000e+00 2.574941e-05 ; 0.414538 -2.574941e-05 0.000000e+00 1.171586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 825 + CB_Lyso_104 CB_Lyso_106 1 0.000000e+00 1.117653e-05 ; 0.386686 -1.117653e-05 0.000000e+00 5.533785e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 826 + CB_Lyso_104 CG_Lyso_106 1 0.000000e+00 1.595190e-05 ; 0.398322 -1.595190e-05 0.000000e+00 6.956542e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 827 + CB_Lyso_104 SD_Lyso_106 1 0.000000e+00 6.068676e-06 ; 0.367500 -6.068676e-06 0.000000e+00 2.105870e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 806 828 + CB_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.526537e-05 ; 0.396865 -1.526537e-05 0.000000e+00 4.492237e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 806 829 + CB_Lyso_104 C_Lyso_106 1 0.000000e+00 3.767482e-06 ; 0.353187 -3.767482e-06 0.000000e+00 2.526216e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 830 + CB_Lyso_104 O_Lyso_106 1 0.000000e+00 3.324939e-06 ; 0.349528 -3.324939e-06 0.000000e+00 2.926748e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 831 + CB_Lyso_104 N_Lyso_107 1 0.000000e+00 2.707942e-06 ; 0.343600 -2.707942e-06 0.000000e+00 1.268502e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 832 + CB_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.684098e-05 ; 0.400126 -1.684098e-05 0.000000e+00 2.242383e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 833 + CB_Lyso_104 C_Lyso_107 1 0.000000e+00 7.415629e-06 ; 0.373691 -7.415629e-06 0.000000e+00 4.404110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 834 + CB_Lyso_104 O_Lyso_107 1 0.000000e+00 2.284481e-06 ; 0.338765 -2.284481e-06 0.000000e+00 3.448090e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 835 + CB_Lyso_104 CA_Lyso_108 1 0.000000e+00 3.471948e-05 ; 0.424992 -3.471948e-05 0.000000e+00 2.619130e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 837 + CB_Lyso_104 CB_Lyso_108 1 0.000000e+00 1.589325e-05 ; 0.398200 -1.589325e-05 0.000000e+00 1.746822e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 838 + CB_Lyso_104 CG_Lyso_108 1 0.000000e+00 1.651584e-05 ; 0.399477 -1.651584e-05 0.000000e+00 2.274207e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 839 + CB_Lyso_104 CB_Lyso_109 1 0.000000e+00 3.387534e-05 ; 0.424122 -3.387534e-05 0.000000e+00 2.201735e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 847 + CB_Lyso_104 CG2_Lyso_109 1 0.000000e+00 1.244781e-05 ; 0.390173 -1.244781e-05 0.000000e+00 2.440742e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 806 849 CB_Lyso_104 CZ_Lyso_145 1 7.313413e-03 6.716682e-05 ; 0.457621 1.990790e-01 6.642435e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 1143 CB_Lyso_104 NH1_Lyso_145 1 3.713816e-03 1.061020e-05 ; 0.376690 3.249804e-01 7.490002e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 1144 CB_Lyso_104 NH2_Lyso_145 1 3.713816e-03 1.061020e-05 ; 0.376690 3.249804e-01 7.490002e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 1145 CG_Lyso_104 O_Lyso_104 1 0.000000e+00 3.579012e-06 ; 0.351679 -3.579012e-06 8.966697e-01 7.018827e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 814 CG_Lyso_104 N_Lyso_105 1 0.000000e+00 1.402631e-05 ; 0.394075 -1.402631e-05 7.073862e-01 8.314590e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 815 CG_Lyso_104 CA_Lyso_105 1 0.000000e+00 5.182791e-05 ; 0.439420 -5.182791e-05 1.863034e-01 4.739028e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 807 816 - CG_Lyso_104 CB_Lyso_105 1 0.000000e+00 8.129913e-06 ; 0.376565 -8.129913e-06 2.069250e-05 4.695141e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 817 + CG_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.021921e-06 ; 0.355115 -4.021921e-06 2.069250e-05 4.695141e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 817 + CG_Lyso_104 CG_Lyso_105 1 0.000000e+00 3.991737e-06 ; 0.354893 -3.991737e-06 0.000000e+00 3.161518e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 818 + CG_Lyso_104 NE2_Lyso_105 1 0.000000e+00 2.665099e-06 ; 0.343144 -2.665099e-06 0.000000e+00 1.708952e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 807 821 + CG_Lyso_104 C_Lyso_105 1 0.000000e+00 1.975636e-06 ; 0.334690 -1.975636e-06 0.000000e+00 1.146624e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 807 822 + CG_Lyso_104 O_Lyso_105 1 0.000000e+00 7.600768e-07 ; 0.309080 -7.600768e-07 0.000000e+00 9.648026e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 823 + CG_Lyso_104 N_Lyso_106 1 0.000000e+00 5.142054e-07 ; 0.299177 -5.142054e-07 0.000000e+00 6.302915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 824 + CG_Lyso_104 CA_Lyso_106 1 0.000000e+00 5.854042e-06 ; 0.366399 -5.854042e-06 0.000000e+00 1.615884e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 807 825 + CG_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.481122e-06 ; 0.341104 -2.481122e-06 0.000000e+00 1.050149e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 826 + CG_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.191418e-06 ; 0.348336 -3.191418e-06 0.000000e+00 1.578266e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 827 + CG_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.081572e-06 ; 0.347321 -3.081572e-06 0.000000e+00 4.057333e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 807 828 + CG_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.573749e-06 ; 0.342148 -2.573749e-06 0.000000e+00 1.527989e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 807 829 + CG_Lyso_104 C_Lyso_106 1 0.000000e+00 2.654228e-06 ; 0.343027 -2.654228e-06 0.000000e+00 1.657630e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 807 830 + CG_Lyso_104 O_Lyso_106 1 0.000000e+00 3.187861e-07 ; 0.287491 -3.187861e-07 0.000000e+00 6.197455e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 831 + CG_Lyso_104 CA_Lyso_107 1 0.000000e+00 2.557457e-06 ; 0.341967 -2.557457e-06 0.000000e+00 6.891867e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 833 CG_Lyso_104 NH1_Lyso_145 1 2.301955e-03 1.126384e-05 ; 0.412033 1.176108e-01 1.385158e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 1144 CG_Lyso_104 NH2_Lyso_145 1 2.301955e-03 1.126384e-05 ; 0.412033 1.176108e-01 1.385158e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 1145 CD1_Lyso_104 C_Lyso_104 1 0.000000e+00 2.549251e-06 ; 0.341875 -2.549251e-06 9.110474e-01 8.960276e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 813 CD1_Lyso_104 O_Lyso_104 1 0.000000e+00 1.825312e-06 ; 0.332490 -1.825312e-06 3.442050e-01 2.769497e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 814 CD1_Lyso_104 N_Lyso_105 1 0.000000e+00 6.571149e-06 ; 0.369945 -6.571149e-06 1.436106e-01 3.720893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 815 CD1_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.050385e-05 ; 0.406743 -2.050385e-05 1.427005e-01 2.941769e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 808 816 -CD1_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.057442e-06 ; 0.361960 -5.057442e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 817 +CD1_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.956767e-06 ; 0.361354 -4.956767e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 817 +CD1_Lyso_104 CG_Lyso_105 1 0.000000e+00 6.879726e-06 ; 0.371362 -6.879726e-06 0.000000e+00 3.336060e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 818 +CD1_Lyso_104 CD_Lyso_105 1 0.000000e+00 3.017251e-06 ; 0.346711 -3.017251e-06 0.000000e+00 4.134570e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 819 +CD1_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.454697e-07 ; 0.311835 -8.454697e-07 0.000000e+00 1.668352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 820 +CD1_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.040822e-06 ; 0.346936 -3.040822e-06 0.000000e+00 4.403017e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 808 821 +CD1_Lyso_104 C_Lyso_105 1 0.000000e+00 2.382418e-06 ; 0.339952 -2.382418e-06 0.000000e+00 1.088343e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 822 +CD1_Lyso_104 O_Lyso_105 1 0.000000e+00 2.061420e-06 ; 0.335877 -2.061420e-06 0.000000e+00 9.808643e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 823 +CD1_Lyso_104 N_Lyso_106 1 0.000000e+00 8.596069e-07 ; 0.312266 -8.596069e-07 0.000000e+00 1.938832e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 824 +CD1_Lyso_104 CA_Lyso_106 1 0.000000e+00 9.159412e-06 ; 0.380326 -9.159412e-06 0.000000e+00 4.574926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 808 825 +CD1_Lyso_104 CB_Lyso_106 1 0.000000e+00 4.944232e-06 ; 0.361278 -4.944232e-06 0.000000e+00 2.702343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 826 +CD1_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.667914e-06 ; 0.370396 -6.667914e-06 0.000000e+00 3.134087e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 827 +CD1_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.246498e-06 ; 0.338292 -2.246498e-06 0.000000e+00 1.183005e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 808 828 +CD1_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.375652e-06 ; 0.369015 -6.375652e-06 0.000000e+00 2.242124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 808 829 +CD1_Lyso_104 C_Lyso_106 1 0.000000e+00 3.107195e-06 ; 0.347561 -3.107195e-06 0.000000e+00 5.185355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 830 +CD1_Lyso_104 O_Lyso_106 1 0.000000e+00 1.059236e-06 ; 0.317748 -1.059236e-06 0.000000e+00 8.834650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 831 +CD1_Lyso_104 N_Lyso_107 1 0.000000e+00 1.630476e-06 ; 0.329377 -1.630476e-06 0.000000e+00 2.449602e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 832 +CD1_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.168426e-06 ; 0.368000 -6.168426e-06 0.000000e+00 8.409965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 833 +CD1_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.403703e-06 ; 0.369150 -6.403703e-06 0.000000e+00 1.548515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 839 +CD1_Lyso_104 CG2_Lyso_109 1 0.000000e+00 4.808490e-06 ; 0.360441 -4.808490e-06 0.000000e+00 1.614930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 808 849 CD1_Lyso_104 NH1_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 1144 CD1_Lyso_104 NH2_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 1145 CD2_Lyso_104 C_Lyso_104 1 0.000000e+00 2.549251e-06 ; 0.341875 -2.549251e-06 9.110474e-01 8.960276e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 813 CD2_Lyso_104 O_Lyso_104 1 0.000000e+00 1.825312e-06 ; 0.332490 -1.825312e-06 3.442050e-01 2.769497e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 814 CD2_Lyso_104 N_Lyso_105 1 0.000000e+00 6.571149e-06 ; 0.369945 -6.571149e-06 1.436106e-01 3.720893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 815 CD2_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.050385e-05 ; 0.406743 -2.050385e-05 1.427005e-01 2.941769e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 809 816 -CD2_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.057442e-06 ; 0.361960 -5.057442e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 817 +CD2_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.956767e-06 ; 0.361354 -4.956767e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 817 +CD2_Lyso_104 CG_Lyso_105 1 0.000000e+00 6.879726e-06 ; 0.371362 -6.879726e-06 0.000000e+00 3.336060e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 818 +CD2_Lyso_104 CD_Lyso_105 1 0.000000e+00 3.017251e-06 ; 0.346711 -3.017251e-06 0.000000e+00 4.134570e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 819 +CD2_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.454697e-07 ; 0.311835 -8.454697e-07 0.000000e+00 1.668352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 820 +CD2_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.040822e-06 ; 0.346936 -3.040822e-06 0.000000e+00 4.403017e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 809 821 +CD2_Lyso_104 C_Lyso_105 1 0.000000e+00 2.382418e-06 ; 0.339952 -2.382418e-06 0.000000e+00 1.088343e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 822 +CD2_Lyso_104 O_Lyso_105 1 0.000000e+00 2.061420e-06 ; 0.335877 -2.061420e-06 0.000000e+00 9.808643e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 823 +CD2_Lyso_104 N_Lyso_106 1 0.000000e+00 8.596069e-07 ; 0.312266 -8.596069e-07 0.000000e+00 1.938832e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 824 +CD2_Lyso_104 CA_Lyso_106 1 0.000000e+00 9.159412e-06 ; 0.380326 -9.159412e-06 0.000000e+00 4.574926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 809 825 +CD2_Lyso_104 CB_Lyso_106 1 0.000000e+00 4.944232e-06 ; 0.361278 -4.944232e-06 0.000000e+00 2.702343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 826 +CD2_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.667914e-06 ; 0.370396 -6.667914e-06 0.000000e+00 3.134087e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 827 +CD2_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.246498e-06 ; 0.338292 -2.246498e-06 0.000000e+00 1.183005e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 809 828 +CD2_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.375652e-06 ; 0.369015 -6.375652e-06 0.000000e+00 2.242124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 809 829 +CD2_Lyso_104 C_Lyso_106 1 0.000000e+00 3.107195e-06 ; 0.347561 -3.107195e-06 0.000000e+00 5.185355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 830 +CD2_Lyso_104 O_Lyso_106 1 0.000000e+00 1.059236e-06 ; 0.317748 -1.059236e-06 0.000000e+00 8.834650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 831 +CD2_Lyso_104 N_Lyso_107 1 0.000000e+00 1.630476e-06 ; 0.329377 -1.630476e-06 0.000000e+00 2.449602e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 832 +CD2_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.168426e-06 ; 0.368000 -6.168426e-06 0.000000e+00 8.409965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 833 +CD2_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.403703e-06 ; 0.369150 -6.403703e-06 0.000000e+00 1.548515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 839 +CD2_Lyso_104 CG2_Lyso_109 1 0.000000e+00 4.808490e-06 ; 0.360441 -4.808490e-06 0.000000e+00 1.614930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 809 849 CD2_Lyso_104 NH1_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 1144 CD2_Lyso_104 NH2_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 1145 CE1_Lyso_104 C_Lyso_104 1 0.000000e+00 4.088334e-06 ; 0.355600 -4.088334e-06 1.400922e-01 2.225003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 813 CE1_Lyso_104 O_Lyso_104 1 0.000000e+00 2.125548e-06 ; 0.336736 -2.125548e-06 1.044875e-01 7.171353e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 814 CE1_Lyso_104 N_Lyso_105 1 0.000000e+00 9.809195e-07 ; 0.315720 -9.809195e-07 3.669365e-03 9.747144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 815 CE1_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.015434e-05 ; 0.383608 -1.015434e-05 1.776432e-03 1.212658e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 816 -CE1_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.090011e-06 ; 0.347400 -3.090011e-06 4.180900e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 1143 +CE1_Lyso_104 CB_Lyso_105 1 0.000000e+00 3.555380e-06 ; 0.351485 -3.555380e-06 0.000000e+00 1.945051e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 817 +CE1_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.180869e-06 ; 0.362688 -5.180869e-06 0.000000e+00 1.790223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 818 +CE1_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.964463e-06 ; 0.346201 -2.964463e-06 0.000000e+00 3.620017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 819 +CE1_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.621061e-07 ; 0.312342 -8.621061e-07 0.000000e+00 1.903050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 820 +CE1_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.060563e-06 ; 0.347123 -3.060563e-06 0.000000e+00 4.627492e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 810 821 +CE1_Lyso_104 C_Lyso_105 1 0.000000e+00 1.845592e-06 ; 0.332796 -1.845592e-06 0.000000e+00 5.331682e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 822 +CE1_Lyso_104 O_Lyso_105 1 0.000000e+00 1.715537e-06 ; 0.330776 -1.715537e-06 0.000000e+00 7.506663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 823 +CE1_Lyso_104 N_Lyso_106 1 0.000000e+00 6.097588e-07 ; 0.303457 -6.097588e-07 0.000000e+00 8.454810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 824 +CE1_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.006770e-05 ; 0.383334 -1.006770e-05 0.000000e+00 4.470154e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 825 +CE1_Lyso_104 CB_Lyso_106 1 0.000000e+00 7.002487e-06 ; 0.371910 -7.002487e-06 0.000000e+00 2.842752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 826 +CE1_Lyso_104 CG_Lyso_106 1 0.000000e+00 9.281618e-06 ; 0.380746 -9.281618e-06 0.000000e+00 3.129279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 827 +CE1_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.791101e-06 ; 0.353371 -3.791101e-06 0.000000e+00 1.729446e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 810 828 +CE1_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.021931e-05 ; 0.383812 -1.021931e-05 0.000000e+00 2.466253e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 810 829 +CE1_Lyso_104 C_Lyso_106 1 0.000000e+00 1.076343e-06 ; 0.318172 -1.076343e-06 0.000000e+00 5.969095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 830 +CE1_Lyso_104 O_Lyso_106 1 0.000000e+00 2.325094e-06 ; 0.339263 -2.325094e-06 0.000000e+00 7.793612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 831 +CE1_Lyso_104 N_Lyso_107 1 0.000000e+00 1.677755e-06 ; 0.330162 -1.677755e-06 0.000000e+00 3.007247e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 832 +CE1_Lyso_104 CA_Lyso_107 1 0.000000e+00 7.016324e-06 ; 0.371971 -7.016324e-06 0.000000e+00 8.719662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 833 +CE1_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628589e-06 ; 0.342750 -2.628589e-06 0.000000e+00 1.554010e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 834 +CE1_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.334052e-05 ; 0.392432 -1.334052e-05 0.000000e+00 1.665210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 837 +CE1_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.360470e-06 ; 0.368941 -6.360470e-06 0.000000e+00 1.480885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 838 +CE1_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.814518e-06 ; 0.371068 -6.814518e-06 0.000000e+00 2.367032e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 839 +CE1_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.784871e-06 ; 0.344403 -2.784871e-06 0.000000e+00 2.303230e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 840 +CE1_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 810 841 +CE1_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 810 842 +CE1_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.424801e-05 ; 0.394590 -1.424801e-05 0.000000e+00 2.624387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 847 +CE1_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.170192e-06 ; 0.362626 -5.170192e-06 0.000000e+00 2.664472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 810 849 CE1_Lyso_104 NH1_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 1144 CE1_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 1145 CE2_Lyso_104 C_Lyso_104 1 0.000000e+00 4.088334e-06 ; 0.355600 -4.088334e-06 1.400922e-01 2.225003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 813 CE2_Lyso_104 O_Lyso_104 1 0.000000e+00 2.125548e-06 ; 0.336736 -2.125548e-06 1.044875e-01 7.171353e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 814 CE2_Lyso_104 N_Lyso_105 1 0.000000e+00 9.809195e-07 ; 0.315720 -9.809195e-07 3.669365e-03 9.747144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 815 CE2_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.015434e-05 ; 0.383608 -1.015434e-05 1.776432e-03 1.212658e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 816 -CE2_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.090011e-06 ; 0.347400 -3.090011e-06 4.180900e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 1143 +CE2_Lyso_104 CB_Lyso_105 1 0.000000e+00 3.555380e-06 ; 0.351485 -3.555380e-06 0.000000e+00 1.945051e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 817 +CE2_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.180869e-06 ; 0.362688 -5.180869e-06 0.000000e+00 1.790223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 818 +CE2_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.964463e-06 ; 0.346201 -2.964463e-06 0.000000e+00 3.620017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 819 +CE2_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.621061e-07 ; 0.312342 -8.621061e-07 0.000000e+00 1.903050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 820 +CE2_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.060563e-06 ; 0.347123 -3.060563e-06 0.000000e+00 4.627492e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 811 821 +CE2_Lyso_104 C_Lyso_105 1 0.000000e+00 1.845592e-06 ; 0.332796 -1.845592e-06 0.000000e+00 5.331682e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 822 +CE2_Lyso_104 O_Lyso_105 1 0.000000e+00 1.715537e-06 ; 0.330776 -1.715537e-06 0.000000e+00 7.506663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 823 +CE2_Lyso_104 N_Lyso_106 1 0.000000e+00 6.097588e-07 ; 0.303457 -6.097588e-07 0.000000e+00 8.454810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 824 +CE2_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.006770e-05 ; 0.383334 -1.006770e-05 0.000000e+00 4.470154e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 825 +CE2_Lyso_104 CB_Lyso_106 1 0.000000e+00 7.002487e-06 ; 0.371910 -7.002487e-06 0.000000e+00 2.842752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 826 +CE2_Lyso_104 CG_Lyso_106 1 0.000000e+00 9.281618e-06 ; 0.380746 -9.281618e-06 0.000000e+00 3.129279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 827 +CE2_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.791101e-06 ; 0.353371 -3.791101e-06 0.000000e+00 1.729446e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 811 828 +CE2_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.021931e-05 ; 0.383812 -1.021931e-05 0.000000e+00 2.466253e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 811 829 +CE2_Lyso_104 C_Lyso_106 1 0.000000e+00 1.076343e-06 ; 0.318172 -1.076343e-06 0.000000e+00 5.969095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 830 +CE2_Lyso_104 O_Lyso_106 1 0.000000e+00 2.325094e-06 ; 0.339263 -2.325094e-06 0.000000e+00 7.793612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 831 +CE2_Lyso_104 N_Lyso_107 1 0.000000e+00 1.677755e-06 ; 0.330162 -1.677755e-06 0.000000e+00 3.007247e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 832 +CE2_Lyso_104 CA_Lyso_107 1 0.000000e+00 7.016324e-06 ; 0.371971 -7.016324e-06 0.000000e+00 8.719662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 833 +CE2_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628589e-06 ; 0.342750 -2.628589e-06 0.000000e+00 1.554010e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 834 +CE2_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.334052e-05 ; 0.392432 -1.334052e-05 0.000000e+00 1.665210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 837 +CE2_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.360470e-06 ; 0.368941 -6.360470e-06 0.000000e+00 1.480885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 838 +CE2_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.814518e-06 ; 0.371068 -6.814518e-06 0.000000e+00 2.367032e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 839 +CE2_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.784871e-06 ; 0.344403 -2.784871e-06 0.000000e+00 2.303230e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 840 +CE2_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 811 841 +CE2_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 811 842 +CE2_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.424801e-05 ; 0.394590 -1.424801e-05 0.000000e+00 2.624387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 847 +CE2_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.170192e-06 ; 0.362626 -5.170192e-06 0.000000e+00 2.664472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 811 849 CE2_Lyso_104 NH1_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 1144 CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 1145 CZ_Lyso_104 C_Lyso_104 1 0.000000e+00 1.245234e-06 ; 0.322061 -1.245234e-06 1.682632e-03 2.733137e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 813 CZ_Lyso_104 O_Lyso_104 1 0.000000e+00 3.374103e-07 ; 0.288855 -3.374103e-07 2.318205e-03 1.593442e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 814 + CZ_Lyso_104 N_Lyso_105 1 0.000000e+00 6.964569e-07 ; 0.306837 -6.964569e-07 0.000000e+00 1.784013e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 815 + CZ_Lyso_104 CA_Lyso_105 1 0.000000e+00 8.001380e-06 ; 0.376066 -8.001380e-06 0.000000e+00 4.647613e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 816 + CZ_Lyso_104 CB_Lyso_105 1 0.000000e+00 2.357179e-06 ; 0.339651 -2.357179e-06 0.000000e+00 7.875712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 817 + CZ_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.038683e-06 ; 0.361848 -5.038683e-06 0.000000e+00 9.433357e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 818 + CZ_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.667356e-06 ; 0.343168 -2.667356e-06 0.000000e+00 1.713335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 819 + CZ_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.294098e-07 ; 0.311337 -8.294098e-07 0.000000e+00 1.469285e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 820 + CZ_Lyso_104 NE2_Lyso_105 1 0.000000e+00 2.879820e-06 ; 0.345367 -2.879820e-06 0.000000e+00 2.935105e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 812 821 + CZ_Lyso_104 C_Lyso_105 1 0.000000e+00 1.422948e-06 ; 0.325661 -1.422948e-06 0.000000e+00 2.230144e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 822 + CZ_Lyso_104 O_Lyso_105 1 0.000000e+00 1.087326e-06 ; 0.318442 -1.087326e-06 0.000000e+00 5.308721e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 823 + CZ_Lyso_104 N_Lyso_106 1 0.000000e+00 1.684691e-06 ; 0.330276 -1.684691e-06 0.000000e+00 3.099117e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 824 + CZ_Lyso_104 CA_Lyso_106 1 0.000000e+00 8.364557e-06 ; 0.377459 -8.364557e-06 0.000000e+00 2.869240e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 825 + CZ_Lyso_104 CB_Lyso_106 1 0.000000e+00 5.578326e-06 ; 0.364929 -5.578326e-06 0.000000e+00 2.203713e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 826 + CZ_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.109450e-06 ; 0.367706 -6.109450e-06 0.000000e+00 2.478460e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 827 + CZ_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.551548e-06 ; 0.351454 -3.551548e-06 0.000000e+00 1.446722e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 812 828 + CZ_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.062873e-06 ; 0.367471 -6.062873e-06 0.000000e+00 2.276984e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 812 829 + CZ_Lyso_104 C_Lyso_106 1 0.000000e+00 3.064403e-06 ; 0.347159 -3.064403e-06 0.000000e+00 4.655732e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 830 + CZ_Lyso_104 O_Lyso_106 1 0.000000e+00 1.228232e-06 ; 0.321692 -1.228232e-06 0.000000e+00 7.131542e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 831 + CZ_Lyso_104 N_Lyso_107 1 0.000000e+00 1.611175e-06 ; 0.329050 -1.611175e-06 0.000000e+00 2.252850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 832 + CZ_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.310372e-06 ; 0.368698 -6.310372e-06 0.000000e+00 8.223118e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 833 + CZ_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628965e-06 ; 0.342754 -2.628965e-06 0.000000e+00 1.555482e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 834 + CZ_Lyso_104 O_Lyso_107 1 0.000000e+00 8.330608e-07 ; 0.311451 -8.330608e-07 0.000000e+00 1.512345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 835 + CZ_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.369857e-05 ; 0.393299 -1.369857e-05 0.000000e+00 1.992577e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 837 + CZ_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.511906e-06 ; 0.369666 -6.511906e-06 0.000000e+00 1.731627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 838 + CZ_Lyso_104 CG_Lyso_108 1 0.000000e+00 7.004758e-06 ; 0.371920 -7.004758e-06 0.000000e+00 2.881007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 839 + CZ_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.796684e-06 ; 0.344525 -2.796684e-06 0.000000e+00 2.372762e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 840 + CZ_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.770612e-07 ; 0.306116 -6.770612e-07 0.000000e+00 1.552897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 812 841 + CZ_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.770612e-07 ; 0.306116 -6.770612e-07 0.000000e+00 1.552897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 812 842 + CZ_Lyso_104 CA_Lyso_109 1 0.000000e+00 1.355162e-05 ; 0.392946 -1.355162e-05 0.000000e+00 1.851077e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 846 + CZ_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.459682e-05 ; 0.395386 -1.459682e-05 0.000000e+00 3.125812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 847 + CZ_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.299940e-06 ; 0.363376 -5.299940e-06 0.000000e+00 3.188720e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 812 849 C_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.117448e-04 ; 0.468474 -1.117448e-04 9.999738e-01 9.995920e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 818 + C_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.086865e-06 ; 0.336221 -2.086865e-06 0.000000e+00 1.097215e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 819 + C_Lyso_104 OE1_Lyso_105 1 0.000000e+00 6.717787e-07 ; 0.305916 -6.717787e-07 0.000000e+00 1.514893e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 820 + C_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.801614e-06 ; 0.332128 -1.801614e-06 0.000000e+00 3.456373e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 813 821 C_Lyso_104 O_Lyso_105 1 0.000000e+00 4.970120e-06 ; 0.361435 -4.970120e-06 9.966109e-01 9.076962e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 823 C_Lyso_104 N_Lyso_106 1 0.000000e+00 1.807780e-06 ; 0.332222 -1.807780e-06 1.000000e+00 9.313070e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 813 824 C_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.196537e-05 ; 0.388890 -1.196537e-05 9.990648e-01 7.163475e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 813 825 - C_Lyso_104 CB_Lyso_106 1 0.000000e+00 6.437324e-06 ; 0.369311 -6.437324e-06 3.991025e-04 1.624154e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 826 + C_Lyso_104 CB_Lyso_106 1 0.000000e+00 5.194449e-06 ; 0.362767 -5.194449e-06 3.991025e-04 1.624154e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 826 + C_Lyso_104 CG_Lyso_106 1 0.000000e+00 5.554816e-06 ; 0.364801 -5.554816e-06 0.000000e+00 1.438627e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 827 + C_Lyso_104 SD_Lyso_106 1 0.000000e+00 1.399461e-06 ; 0.325210 -1.399461e-06 0.000000e+00 1.550331e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 813 828 + C_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.760497e-06 ; 0.344151 -2.760497e-06 0.000000e+00 2.198988e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 813 829 C_Lyso_104 C_Lyso_106 1 0.000000e+00 1.461875e-05 ; 0.395436 -1.461875e-05 1.009255e-02 2.751154e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 830 + C_Lyso_104 O_Lyso_106 1 0.000000e+00 4.545223e-07 ; 0.296117 -4.545223e-07 0.000000e+00 2.007130e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 831 C_Lyso_104 N_Lyso_107 1 2.708131e-03 1.212047e-05 ; 0.405952 1.512725e-01 2.358244e-01 1.283539e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 813 832 C_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.701580e-05 ; 0.400471 -1.701580e-05 2.769213e-02 1.028129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 833 C_Lyso_104 CZ_Lyso_145 1 2.999705e-03 1.730114e-05 ; 0.423480 1.300237e-01 1.758870e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 1143 @@ -47451,19 +53332,27 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 814 O_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999770e-01 9.999373e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 817 O_Lyso_104 CG_Lyso_105 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 5.249227e-02 6.325832e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 818 - O_Lyso_104 OE1_Lyso_105 1 0.000000e+00 1.303380e-05 ; 0.391672 -1.303380e-05 1.390000e-06 6.657368e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 820 + O_Lyso_104 CD_Lyso_105 1 0.000000e+00 5.886049e-07 ; 0.302565 -5.886049e-07 0.000000e+00 3.145785e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 819 + O_Lyso_104 OE1_Lyso_105 1 0.000000e+00 9.849826e-06 ; 0.382636 -9.849826e-06 1.390000e-06 6.657368e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 820 + O_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.741438e-06 ; 0.331189 -1.741438e-06 0.000000e+00 2.083430e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 814 821 O_Lyso_104 C_Lyso_105 1 0.000000e+00 7.522386e-07 ; 0.308814 -7.522386e-07 9.999938e-01 9.783988e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 822 O_Lyso_104 O_Lyso_105 1 0.000000e+00 3.281700e-06 ; 0.349147 -3.281700e-06 1.000000e+00 8.643610e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 823 O_Lyso_104 N_Lyso_106 1 0.000000e+00 3.463161e-06 ; 0.350716 -3.463161e-06 9.025778e-01 5.752778e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 824 O_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.312721e-05 ; 0.391905 -1.312721e-05 5.701101e-01 4.283645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 814 825 + O_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.262960e-06 ; 0.338498 -2.262960e-06 0.000000e+00 1.702766e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 826 + O_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.895545e-06 ; 0.354172 -3.895545e-06 0.000000e+00 1.659903e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 827 + O_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.026820e-06 ; 0.335404 -2.026820e-06 0.000000e+00 3.027083e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 814 828 + O_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.924388e-06 ; 0.345809 -2.924388e-06 0.000000e+00 4.094499e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 814 829 O_Lyso_104 C_Lyso_106 1 0.000000e+00 3.528286e-07 ; 0.289933 -3.528286e-07 4.319455e-03 1.917344e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 830 - O_Lyso_104 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 831 + O_Lyso_104 O_Lyso_106 1 0.000000e+00 6.223599e-06 ; 0.368273 -6.223599e-06 0.000000e+00 6.350946e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 831 O_Lyso_104 N_Lyso_107 1 0.000000e+00 7.737643e-06 ; 0.375017 -7.737643e-06 4.896261e-02 1.273896e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 832 O_Lyso_104 CA_Lyso_107 1 0.000000e+00 2.209474e-05 ; 0.409283 -2.209474e-05 7.447095e-03 1.113789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 833 - O_Lyso_104 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 835 - O_Lyso_104 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 841 - O_Lyso_104 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 842 + O_Lyso_104 O_Lyso_107 1 0.000000e+00 3.710931e-06 ; 0.352742 -3.710931e-06 0.000000e+00 6.948512e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 835 + O_Lyso_104 CG_Lyso_108 1 0.000000e+00 2.027710e-06 ; 0.335416 -2.027710e-06 0.000000e+00 1.498377e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 839 + O_Lyso_104 OE1_Lyso_108 1 0.000000e+00 2.706165e-06 ; 0.343581 -2.706165e-06 0.000000e+00 3.044677e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 814 841 + O_Lyso_104 OE2_Lyso_108 1 0.000000e+00 2.706165e-06 ; 0.343581 -2.706165e-06 0.000000e+00 3.044677e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 814 842 O_Lyso_104 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 844 + O_Lyso_104 CG2_Lyso_109 1 0.000000e+00 1.554649e-06 ; 0.328072 -1.554649e-06 0.000000e+00 1.796110e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 814 849 O_Lyso_104 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 851 O_Lyso_104 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 855 O_Lyso_104 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 862 @@ -47511,7 +53400,6 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1128 O_Lyso_104 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1133 O_Lyso_104 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1136 - O_Lyso_104 CZ_Lyso_145 1 0.000000e+00 8.492393e-07 ; 0.311951 -8.492393e-07 1.207867e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 1143 O_Lyso_104 NH1_Lyso_145 1 2.510550e-04 1.462904e-07 ; 0.289007 1.077114e-01 1.144909e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 1144 O_Lyso_104 NH2_Lyso_145 1 2.510550e-04 1.462904e-07 ; 0.289007 1.077114e-01 1.144909e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 1145 O_Lyso_104 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1147 @@ -47536,14 +53424,17 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 1283 O_Lyso_104 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 1284 N_Lyso_105 CD_Lyso_105 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.786526e-02 6.680404e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 819 + N_Lyso_105 OE1_Lyso_105 1 0.000000e+00 1.353712e-06 ; 0.324310 -1.353712e-06 0.000000e+00 3.148500e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 815 820 + N_Lyso_105 NE2_Lyso_105 1 0.000000e+00 1.836201e-06 ; 0.332654 -1.836201e-06 0.000000e+00 1.421182e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 815 821 N_Lyso_105 CA_Lyso_106 1 0.000000e+00 5.715517e-06 ; 0.365669 -5.715517e-06 9.999895e-01 9.999367e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 815 825 N_Lyso_105 CB_Lyso_106 1 0.000000e+00 9.649677e-06 ; 0.381982 -9.649677e-06 1.510879e-01 1.997514e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 826 N_Lyso_105 CG_Lyso_106 1 0.000000e+00 1.905521e-05 ; 0.404267 -1.905521e-05 4.681813e-02 1.097969e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 827 - N_Lyso_105 SD_Lyso_106 1 0.000000e+00 1.628449e-06 ; 0.329343 -1.628449e-06 3.242500e-05 6.485962e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 815 828 - N_Lyso_105 CE_Lyso_106 1 0.000000e+00 5.693878e-06 ; 0.365553 -5.693878e-06 4.110000e-06 4.684937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 815 829 - N_Lyso_105 C_Lyso_106 1 0.000000e+00 9.895740e-07 ; 0.315952 -9.895740e-07 8.711625e-04 4.388144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 830 + N_Lyso_105 SD_Lyso_106 1 0.000000e+00 7.329851e-07 ; 0.308147 -7.329851e-07 3.242500e-05 6.485962e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 815 828 + N_Lyso_105 CE_Lyso_106 1 0.000000e+00 3.237259e-06 ; 0.348750 -3.237259e-06 4.110000e-06 4.684937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 815 829 + N_Lyso_105 C_Lyso_106 1 0.000000e+00 8.735820e-07 ; 0.312686 -8.735820e-07 8.711625e-04 4.388144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 830 + N_Lyso_105 O_Lyso_106 1 0.000000e+00 2.282657e-07 ; 0.279600 -2.282657e-07 0.000000e+00 1.800810e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 815 831 N_Lyso_105 N_Lyso_107 1 0.000000e+00 1.782269e-06 ; 0.331829 -1.782269e-06 2.667699e-02 1.300993e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 832 - N_Lyso_105 CA_Lyso_107 1 0.000000e+00 5.564601e-06 ; 0.364854 -5.564601e-06 9.251000e-05 2.666185e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 833 + N_Lyso_105 CA_Lyso_107 1 0.000000e+00 4.021856e-06 ; 0.355115 -4.021856e-06 9.251000e-05 2.666185e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 833 N_Lyso_105 CZ_Lyso_145 1 4.243637e-03 1.827555e-05 ; 0.403356 2.463463e-01 1.649447e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 1143 N_Lyso_105 NH1_Lyso_145 1 2.256629e-03 3.902810e-06 ; 0.346460 3.261992e-01 7.667736e-01 1.475000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 1144 N_Lyso_105 NH2_Lyso_145 1 2.256629e-03 3.902810e-06 ; 0.346460 3.261992e-01 7.667736e-01 1.475000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 1145 @@ -47554,11 +53445,24 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CA_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.109788e-05 ; 0.407712 -2.109788e-05 2.092573e-01 9.222080e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 816 828 CA_Lyso_105 CE_Lyso_106 1 4.255698e-03 4.485885e-05 ; 0.468252 1.009331e-01 5.092771e-01 7.302296e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 816 829 CA_Lyso_105 C_Lyso_106 1 0.000000e+00 2.852978e-05 ; 0.418095 -2.852978e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 830 + CA_Lyso_105 O_Lyso_106 1 0.000000e+00 4.568487e-06 ; 0.358906 -4.568487e-06 0.000000e+00 6.273431e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 831 CA_Lyso_105 N_Lyso_107 1 0.000000e+00 1.752260e-05 ; 0.401452 -1.752260e-05 9.982244e-01 4.935876e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 832 CA_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.272057e-04 ; 0.473561 -1.272057e-04 1.466775e-01 2.574128e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 833 + CA_Lyso_105 C_Lyso_107 1 0.000000e+00 5.059507e-06 ; 0.361973 -5.059507e-06 0.000000e+00 1.237486e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 834 + CA_Lyso_105 O_Lyso_107 1 0.000000e+00 2.465822e-06 ; 0.340929 -2.465822e-06 0.000000e+00 3.092650e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 835 + CA_Lyso_105 N_Lyso_108 1 0.000000e+00 8.938232e-06 ; 0.379552 -8.938232e-06 0.000000e+00 4.677115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 836 + CA_Lyso_105 CA_Lyso_108 1 0.000000e+00 3.035653e-05 ; 0.420263 -3.035653e-05 0.000000e+00 1.684511e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 837 + CA_Lyso_105 CB_Lyso_108 1 0.000000e+00 1.794527e-05 ; 0.402250 -1.794527e-05 0.000000e+00 1.857054e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 838 + CA_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.996069e-05 ; 0.405834 -1.996069e-05 0.000000e+00 1.845013e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 839 + CA_Lyso_105 CD_Lyso_108 1 0.000000e+00 6.601767e-06 ; 0.370088 -6.601767e-06 0.000000e+00 8.479385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 840 + CA_Lyso_105 OE1_Lyso_108 1 0.000000e+00 3.942358e-06 ; 0.354525 -3.942358e-06 0.000000e+00 4.455612e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 816 841 + CA_Lyso_105 OE2_Lyso_108 1 0.000000e+00 3.942358e-06 ; 0.354525 -3.942358e-06 0.000000e+00 4.455612e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 816 842 + CA_Lyso_105 O_Lyso_108 1 0.000000e+00 4.652821e-06 ; 0.359454 -4.652821e-06 0.000000e+00 3.163840e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 844 + CA_Lyso_105 CA_Lyso_109 1 0.000000e+00 7.286161e-05 ; 0.452073 -7.286161e-05 0.000000e+00 2.987352e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 846 + CA_Lyso_105 CB_Lyso_109 1 0.000000e+00 2.625859e-05 ; 0.415215 -2.625859e-05 0.000000e+00 7.212207e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 847 + CA_Lyso_105 OG1_Lyso_109 1 0.000000e+00 6.258098e-06 ; 0.368443 -6.258098e-06 0.000000e+00 2.614547e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 816 848 + CA_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.911646e-05 ; 0.404375 -1.911646e-05 0.000000e+00 1.025266e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 816 849 CA_Lyso_105 NE1_Lyso_138 1 4.025217e-03 4.477104e-05 ; 0.472463 9.047351e-02 8.217015e-03 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 816 1078 - CA_Lyso_105 OE1_Lyso_141 1 0.000000e+00 8.046373e-06 ; 0.376241 -8.046373e-06 3.130000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 1111 - CA_Lyso_105 NE2_Lyso_141 1 0.000000e+00 1.554116e-05 ; 0.397457 -1.554116e-05 4.122300e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 816 1112 CA_Lyso_105 CD_Lyso_145 1 1.799392e-02 4.072316e-04 ; 0.531846 1.987697e-01 6.603020e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 1141 CA_Lyso_105 NE_Lyso_145 1 1.038772e-02 1.059157e-04 ; 0.465665 2.546948e-01 1.936899e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 1142 CA_Lyso_105 CZ_Lyso_145 1 7.305343e-03 3.926348e-05 ; 0.418528 3.398070e-01 9.962937e-01 2.498500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 1143 @@ -47570,12 +53474,28 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CB_Lyso_105 SD_Lyso_106 1 2.006440e-03 6.224148e-06 ; 0.381894 1.617008e-01 3.323451e-01 1.479994e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 817 828 CB_Lyso_105 CE_Lyso_106 1 2.687622e-03 9.293599e-06 ; 0.388868 1.943088e-01 6.744201e-01 1.603606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 817 829 CB_Lyso_105 C_Lyso_106 1 0.000000e+00 5.964888e-06 ; 0.366973 -5.964888e-06 2.267035e-03 5.643539e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 830 + CB_Lyso_105 O_Lyso_106 1 0.000000e+00 1.882879e-06 ; 0.333351 -1.882879e-06 0.000000e+00 2.008027e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 831 + CB_Lyso_105 N_Lyso_107 1 0.000000e+00 3.501790e-06 ; 0.351041 -3.501790e-06 0.000000e+00 1.458011e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 832 + CB_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.212682e-05 ; 0.389325 -1.212682e-05 0.000000e+00 1.030758e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 833 + CB_Lyso_105 C_Lyso_107 1 0.000000e+00 2.847719e-06 ; 0.345044 -2.847719e-06 0.000000e+00 1.504665e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 834 + CB_Lyso_105 O_Lyso_107 1 0.000000e+00 1.698585e-06 ; 0.330502 -1.698585e-06 0.000000e+00 2.970381e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 835 + CB_Lyso_105 N_Lyso_108 1 0.000000e+00 4.096733e-06 ; 0.355661 -4.096733e-06 0.000000e+00 3.046250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 836 + CB_Lyso_105 CA_Lyso_108 1 0.000000e+00 1.645152e-05 ; 0.399347 -1.645152e-05 0.000000e+00 1.303535e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 837 + CB_Lyso_105 CB_Lyso_108 1 0.000000e+00 9.913844e-06 ; 0.382843 -9.913844e-06 0.000000e+00 1.413556e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 838 + CB_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.224923e-05 ; 0.389651 -1.224923e-05 0.000000e+00 1.474832e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 839 + CB_Lyso_105 CD_Lyso_108 1 0.000000e+00 4.335378e-06 ; 0.357343 -4.335378e-06 0.000000e+00 9.176065e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 840 + CB_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.955131e-06 ; 0.334399 -1.955131e-06 0.000000e+00 5.271552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 817 841 + CB_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.955131e-06 ; 0.334399 -1.955131e-06 0.000000e+00 5.271552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 817 842 + CB_Lyso_105 C_Lyso_108 1 0.000000e+00 6.771600e-06 ; 0.370872 -6.771600e-06 0.000000e+00 2.264390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 843 + CB_Lyso_105 O_Lyso_108 1 0.000000e+00 2.309487e-06 ; 0.339073 -2.309487e-06 0.000000e+00 3.739630e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 844 + CB_Lyso_105 CA_Lyso_109 1 0.000000e+00 3.807044e-05 ; 0.428268 -3.807044e-05 0.000000e+00 5.217245e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 846 + CB_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.436101e-05 ; 0.394850 -1.436101e-05 0.000000e+00 9.792705e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 847 + CB_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.214972e-06 ; 0.348550 -3.214972e-06 0.000000e+00 3.972510e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 817 848 + CB_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.056022e-05 ; 0.384863 -1.056022e-05 0.000000e+00 1.250515e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 817 849 + CB_Lyso_105 CA_Lyso_110 1 0.000000e+00 1.546523e-05 ; 0.397295 -1.546523e-05 0.000000e+00 1.457055e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 853 CB_Lyso_105 CD1_Lyso_138 1 9.107423e-03 7.301428e-05 ; 0.447372 2.840032e-01 3.404365e-01 1.532500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1076 CB_Lyso_105 NE1_Lyso_138 1 7.503359e-03 4.328850e-05 ; 0.423499 3.251464e-01 7.513964e-01 4.946250e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 817 1078 CB_Lyso_105 CE2_Lyso_138 1 3.603325e-03 3.468626e-05 ; 0.461221 9.358136e-02 8.723410e-03 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1079 - CB_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 7.876271e-06 ; 0.375572 -7.876271e-06 2.929275e-04 2.498500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1081 - CB_Lyso_105 CD_Lyso_141 1 0.000000e+00 7.540860e-06 ; 0.374213 -7.540860e-06 4.142125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1110 - CB_Lyso_105 OE1_Lyso_141 1 0.000000e+00 2.262605e-06 ; 0.338494 -2.262605e-06 6.464250e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 1111 CB_Lyso_105 CG_Lyso_145 1 1.044861e-02 1.450608e-04 ; 0.490247 1.881514e-01 5.382762e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 1140 CB_Lyso_105 CD_Lyso_145 1 1.323272e-02 1.313280e-04 ; 0.463573 3.333349e-01 8.796292e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 1141 CB_Lyso_105 NE_Lyso_145 1 4.988825e-03 1.838770e-05 ; 0.393026 3.383835e-01 9.693737e-01 2.502250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 1142 @@ -47589,11 +53509,29 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CG_Lyso_105 CG_Lyso_106 1 1.622143e-03 5.351924e-06 ; 0.385837 1.229159e-01 7.977634e-01 7.493232e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 827 CG_Lyso_105 SD_Lyso_106 1 1.442102e-03 3.183195e-06 ; 0.360837 1.633309e-01 3.252397e-01 1.403626e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 818 828 CG_Lyso_105 CE_Lyso_106 1 3.210675e-03 1.336879e-05 ; 0.401097 1.927706e-01 6.487264e-01 1.588850e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 818 829 - CG_Lyso_105 CA_Lyso_138 1 0.000000e+00 4.811522e-05 ; 0.436707 -4.811522e-05 5.043000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 1073 + CG_Lyso_105 C_Lyso_106 1 0.000000e+00 6.480868e-06 ; 0.369518 -6.480868e-06 0.000000e+00 2.752904e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 830 + CG_Lyso_105 O_Lyso_106 1 0.000000e+00 4.007798e-06 ; 0.355011 -4.007798e-06 0.000000e+00 1.529003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 831 + CG_Lyso_105 N_Lyso_107 1 0.000000e+00 5.128899e-06 ; 0.362384 -5.128899e-06 0.000000e+00 9.719505e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 818 832 + CG_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.604125e-05 ; 0.398508 -1.604125e-05 0.000000e+00 9.734320e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 833 + CG_Lyso_105 C_Lyso_107 1 0.000000e+00 3.629514e-06 ; 0.352090 -3.629514e-06 0.000000e+00 2.119030e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 834 + CG_Lyso_105 O_Lyso_107 1 0.000000e+00 3.798664e-06 ; 0.353429 -3.798664e-06 0.000000e+00 2.855136e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 835 + CG_Lyso_105 N_Lyso_108 1 0.000000e+00 4.200974e-06 ; 0.356407 -4.200974e-06 0.000000e+00 3.667222e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 818 836 + CG_Lyso_105 CA_Lyso_108 1 0.000000e+00 1.597979e-05 ; 0.398380 -1.597979e-05 0.000000e+00 1.536339e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 837 + CG_Lyso_105 CB_Lyso_108 1 0.000000e+00 1.224288e-05 ; 0.389634 -1.224288e-05 0.000000e+00 1.236444e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 838 + CG_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.355271e-05 ; 0.392948 -1.355271e-05 0.000000e+00 1.308755e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 839 + CG_Lyso_105 CD_Lyso_108 1 0.000000e+00 4.067967e-06 ; 0.355452 -4.067967e-06 0.000000e+00 8.458222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 840 + CG_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.300494e-06 ; 0.323228 -1.300494e-06 0.000000e+00 5.582378e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 818 841 + CG_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.300494e-06 ; 0.323228 -1.300494e-06 0.000000e+00 5.582378e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 818 842 + CG_Lyso_105 C_Lyso_108 1 0.000000e+00 6.623220e-06 ; 0.370188 -6.623220e-06 0.000000e+00 1.942625e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 843 + CG_Lyso_105 O_Lyso_108 1 0.000000e+00 2.309857e-06 ; 0.339077 -2.309857e-06 0.000000e+00 3.744122e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 844 + CG_Lyso_105 CA_Lyso_109 1 0.000000e+00 3.824039e-05 ; 0.428427 -3.824039e-05 0.000000e+00 5.402820e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 846 + CG_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.601442e-05 ; 0.398452 -1.601442e-05 0.000000e+00 1.156287e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 847 + CG_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.251708e-06 ; 0.348880 -3.251708e-06 0.000000e+00 4.330770e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 818 848 + CG_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.090937e-05 ; 0.385908 -1.090937e-05 0.000000e+00 1.404396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 818 849 + CG_Lyso_105 CA_Lyso_110 1 0.000000e+00 1.629087e-05 ; 0.399021 -1.629087e-05 0.000000e+00 2.067408e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 853 CG_Lyso_105 CD1_Lyso_138 1 7.075586e-03 3.702189e-05 ; 0.416661 3.380696e-01 9.635362e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1076 CG_Lyso_105 NE1_Lyso_138 1 5.559244e-03 2.276098e-05 ; 0.399972 3.394536e-01 9.895415e-01 2.501500e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 818 1078 CG_Lyso_105 CE2_Lyso_138 1 5.813746e-03 5.986803e-05 ; 0.466434 1.411423e-01 2.178471e-02 4.395000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1079 - CG_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 8.872743e-06 ; 0.379319 -8.872743e-06 1.046525e-04 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1081 CG_Lyso_105 CD_Lyso_141 1 1.167466e-03 3.934073e-06 ; 0.387198 8.661355e-02 7.628805e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1110 CG_Lyso_105 OE1_Lyso_141 1 5.845963e-04 1.207129e-06 ; 0.356848 7.077807e-02 5.624965e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 1111 CG_Lyso_105 NE2_Lyso_141 1 8.390500e-04 1.719122e-06 ; 0.356385 1.023785e-01 1.033247e-02 3.810000e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 818 1112 @@ -47614,22 +53552,35 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CD_Lyso_105 CG_Lyso_106 1 3.395785e-03 1.665843e-05 ; 0.412207 1.730559e-01 4.182129e-01 1.496835e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 827 CD_Lyso_105 SD_Lyso_106 1 1.338488e-03 2.068837e-06 ; 0.340031 2.164924e-01 1.668032e-01 2.588115e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 819 828 CD_Lyso_105 CE_Lyso_106 1 3.028787e-03 1.023519e-05 ; 0.387381 2.240690e-01 5.132753e-01 6.883545e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 829 - CD_Lyso_105 CA_Lyso_138 1 0.000000e+00 1.826473e-05 ; 0.402842 -1.826473e-05 1.056325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1073 + CD_Lyso_105 C_Lyso_106 1 0.000000e+00 7.742316e-07 ; 0.309556 -7.742316e-07 0.000000e+00 6.539235e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 830 + CD_Lyso_105 O_Lyso_106 1 0.000000e+00 5.369992e-07 ; 0.300260 -5.369992e-07 0.000000e+00 1.859501e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 831 + CD_Lyso_105 N_Lyso_107 1 0.000000e+00 6.489092e-07 ; 0.305034 -6.489092e-07 0.000000e+00 1.171598e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 832 + CD_Lyso_105 CA_Lyso_107 1 0.000000e+00 3.843357e-06 ; 0.353774 -3.843357e-06 0.000000e+00 2.462423e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 833 + CD_Lyso_105 C_Lyso_107 1 0.000000e+00 2.982790e-06 ; 0.346379 -2.982790e-06 0.000000e+00 3.790960e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 834 + CD_Lyso_105 O_Lyso_107 1 0.000000e+00 6.260291e-07 ; 0.304123 -6.260291e-07 0.000000e+00 1.023700e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 835 + CD_Lyso_105 CA_Lyso_108 1 0.000000e+00 4.508067e-06 ; 0.358508 -4.508067e-06 0.000000e+00 6.196810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 837 + CD_Lyso_105 CB_Lyso_108 1 0.000000e+00 2.800186e-06 ; 0.344561 -2.800186e-06 0.000000e+00 6.054007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 838 + CD_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.666948e-06 ; 0.352391 -3.666948e-06 0.000000e+00 6.828107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 839 + CD_Lyso_105 CD_Lyso_108 1 0.000000e+00 3.120391e-06 ; 0.347683 -3.120391e-06 0.000000e+00 5.360520e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 840 + CD_Lyso_105 OE1_Lyso_108 1 0.000000e+00 7.697949e-07 ; 0.309408 -7.697949e-07 0.000000e+00 3.843832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 819 841 + CD_Lyso_105 OE2_Lyso_108 1 0.000000e+00 7.697949e-07 ; 0.309408 -7.697949e-07 0.000000e+00 3.843832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 819 842 + CD_Lyso_105 O_Lyso_108 1 0.000000e+00 8.889411e-07 ; 0.313141 -8.889411e-07 0.000000e+00 2.353180e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 844 + CD_Lyso_105 CA_Lyso_109 1 0.000000e+00 1.568683e-05 ; 0.397766 -1.568683e-05 0.000000e+00 5.398307e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 846 + CD_Lyso_105 CB_Lyso_109 1 0.000000e+00 6.426341e-06 ; 0.369258 -6.426341e-06 0.000000e+00 1.153878e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 847 + CD_Lyso_105 OG1_Lyso_109 1 0.000000e+00 1.351049e-06 ; 0.324257 -1.351049e-06 0.000000e+00 4.773897e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 819 848 + CD_Lyso_105 CG2_Lyso_109 1 0.000000e+00 3.546000e-06 ; 0.351408 -3.546000e-06 0.000000e+00 1.343353e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 849 + CD_Lyso_105 CA_Lyso_110 1 0.000000e+00 7.001999e-06 ; 0.371908 -7.001999e-06 0.000000e+00 2.872807e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 853 CD_Lyso_105 CG_Lyso_138 1 6.377382e-03 4.210315e-05 ; 0.433124 2.414962e-01 1.502472e-01 4.035000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1075 CD_Lyso_105 CD1_Lyso_138 1 1.818586e-03 2.432048e-06 ; 0.331925 3.399661e-01 9.993480e-01 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1076 - CD_Lyso_105 CD2_Lyso_138 1 0.000000e+00 3.899817e-06 ; 0.354204 -3.899817e-06 5.442500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1077 CD_Lyso_105 NE1_Lyso_138 1 9.876509e-04 7.172486e-07 ; 0.299809 3.399987e-01 9.999744e-01 2.500500e-05 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 819 1078 CD_Lyso_105 CE2_Lyso_138 1 6.373882e-03 3.068289e-05 ; 0.410912 3.310181e-01 8.412763e-01 3.047750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1079 CD_Lyso_105 CZ2_Lyso_138 1 4.257806e-03 2.561620e-05 ; 0.426470 1.769282e-01 4.337242e-02 2.501250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1081 - CD_Lyso_105 CA_Lyso_141 1 0.000000e+00 1.509586e-05 ; 0.396495 -1.509586e-05 5.171950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1107 CD_Lyso_105 CB_Lyso_141 1 2.055854e-03 1.328855e-05 ; 0.431599 7.951461e-02 6.654737e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1108 CD_Lyso_105 CD_Lyso_141 1 6.888291e-04 1.590058e-06 ; 0.363538 7.460193e-02 6.054465e-03 4.825000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1110 CD_Lyso_105 NE2_Lyso_141 1 6.032410e-04 9.513504e-07 ; 0.341173 9.562714e-02 9.073667e-03 2.501000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 819 1112 - CD_Lyso_105 N_Lyso_142 1 0.000000e+00 2.048504e-06 ; 0.335701 -2.048504e-06 1.382275e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1115 CD_Lyso_105 CB_Lyso_142 1 8.323929e-03 5.109766e-05 ; 0.427903 3.389969e-01 9.808831e-01 4.748250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1117 CD_Lyso_105 OG1_Lyso_142 1 2.132863e-03 3.357714e-06 ; 0.341073 3.387056e-01 9.754004e-01 5.000000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 819 1118 CD_Lyso_105 CG2_Lyso_142 1 6.774285e-03 3.461107e-05 ; 0.415010 3.314759e-01 8.487198e-01 4.365000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 1119 - CD_Lyso_105 CA_Lyso_145 1 0.000000e+00 1.451969e-05 ; 0.395212 -1.451969e-05 6.903775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1138 CD_Lyso_105 CB_Lyso_145 1 8.892052e-03 7.153844e-05 ; 0.447634 2.763150e-01 2.936206e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1139 CD_Lyso_105 CG_Lyso_145 1 4.321460e-03 1.384891e-05 ; 0.383970 3.371206e-01 9.460990e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1140 CD_Lyso_105 CD_Lyso_145 1 2.149826e-03 3.398818e-06 ; 0.341314 3.399530e-01 9.990960e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1141 @@ -47638,19 +53589,34 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CD_Lyso_105 NH1_Lyso_145 1 1.308098e-03 1.259543e-06 ; 0.314240 3.396313e-01 9.929303e-01 4.996750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1144 CD_Lyso_105 NH2_Lyso_145 1 1.308098e-03 1.259543e-06 ; 0.314240 3.396313e-01 9.929303e-01 4.996750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1145 OE1_Lyso_105 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 820 -OE1_Lyso_105 C_Lyso_105 1 0.000000e+00 1.128218e-06 ; 0.319423 -1.128218e-06 5.708000e-05 3.963452e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 822 +OE1_Lyso_105 C_Lyso_105 1 0.000000e+00 7.201425e-07 ; 0.307693 -7.201425e-07 5.708000e-05 3.963452e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 822 OE1_Lyso_105 O_Lyso_105 1 0.000000e+00 4.035120e-06 ; 0.355212 -4.035120e-06 1.585082e-03 1.226255e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 823 -OE1_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.503016e-06 ; 0.341354 -2.503016e-06 3.504250e-04 1.704522e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 826 +OE1_Lyso_105 N_Lyso_106 1 0.000000e+00 4.649764e-07 ; 0.296678 -4.649764e-07 0.000000e+00 1.291078e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 824 +OE1_Lyso_105 CA_Lyso_106 1 0.000000e+00 2.009435e-06 ; 0.335163 -2.009435e-06 0.000000e+00 8.603247e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 825 +OE1_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.067423e-06 ; 0.335959 -2.067423e-06 3.504250e-04 1.704522e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 826 OE1_Lyso_105 CG_Lyso_106 1 2.306990e-03 9.306784e-06 ; 0.398987 1.429657e-01 7.685788e-02 4.908262e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 827 OE1_Lyso_105 SD_Lyso_106 1 6.838697e-04 8.226081e-07 ; 0.326114 1.421326e-01 2.220383e-02 1.227875e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 820 828 OE1_Lyso_105 CE_Lyso_106 1 1.713659e-03 3.104554e-06 ; 0.349150 2.364774e-01 3.654365e-01 3.859905e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 829 -OE1_Lyso_105 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 831 -OE1_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 835 -OE1_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 841 -OE1_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 842 -OE1_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 844 -OE1_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 851 -OE1_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 855 +OE1_Lyso_105 C_Lyso_106 1 0.000000e+00 8.706016e-07 ; 0.312597 -8.706016e-07 0.000000e+00 2.035357e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 830 +OE1_Lyso_105 O_Lyso_106 1 0.000000e+00 4.475334e-06 ; 0.358291 -4.475334e-06 0.000000e+00 4.072385e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 831 +OE1_Lyso_105 N_Lyso_107 1 0.000000e+00 5.427354e-07 ; 0.300526 -5.427354e-07 0.000000e+00 3.391622e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 832 +OE1_Lyso_105 CA_Lyso_107 1 0.000000e+00 2.716138e-06 ; 0.343687 -2.716138e-06 0.000000e+00 1.001830e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 833 +OE1_Lyso_105 C_Lyso_107 1 0.000000e+00 9.017395e-07 ; 0.313514 -9.017395e-07 0.000000e+00 2.603937e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 834 +OE1_Lyso_105 O_Lyso_107 1 0.000000e+00 7.046395e-06 ; 0.372104 -7.046395e-06 0.000000e+00 2.317918e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 835 +OE1_Lyso_105 CA_Lyso_108 1 0.000000e+00 4.854349e-06 ; 0.360726 -4.854349e-06 0.000000e+00 4.345885e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 837 +OE1_Lyso_105 CB_Lyso_108 1 0.000000e+00 2.291787e-06 ; 0.338855 -2.291787e-06 0.000000e+00 3.530837e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 838 +OE1_Lyso_105 CG_Lyso_108 1 0.000000e+00 2.355990e-06 ; 0.339637 -2.355990e-06 0.000000e+00 4.348910e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 839 +OE1_Lyso_105 CD_Lyso_108 1 0.000000e+00 9.485312e-07 ; 0.314838 -9.485312e-07 0.000000e+00 3.770565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 840 +OE1_Lyso_105 OE1_Lyso_108 1 0.000000e+00 5.156673e-06 ; 0.362547 -5.156673e-06 0.000000e+00 1.139344e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 820 841 +OE1_Lyso_105 OE2_Lyso_108 1 0.000000e+00 5.156673e-06 ; 0.362547 -5.156673e-06 0.000000e+00 1.139344e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 820 842 +OE1_Lyso_105 O_Lyso_108 1 0.000000e+00 4.676263e-06 ; 0.359604 -4.676263e-06 0.000000e+00 7.535002e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 844 +OE1_Lyso_105 CA_Lyso_109 1 0.000000e+00 4.391651e-06 ; 0.357727 -4.391651e-06 0.000000e+00 5.609565e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 846 +OE1_Lyso_105 CB_Lyso_109 1 0.000000e+00 3.898452e-06 ; 0.354194 -3.898452e-06 0.000000e+00 1.030836e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 847 +OE1_Lyso_105 OG1_Lyso_109 1 0.000000e+00 4.295664e-07 ; 0.294727 -4.295664e-07 0.000000e+00 4.741525e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 820 848 +OE1_Lyso_105 CG2_Lyso_109 1 0.000000e+00 2.687707e-06 ; 0.343385 -2.687707e-06 0.000000e+00 1.158801e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 849 +OE1_Lyso_105 O_Lyso_109 1 0.000000e+00 3.366306e-06 ; 0.349888 -3.366306e-06 0.000000e+00 3.203062e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 851 +OE1_Lyso_105 CA_Lyso_110 1 0.000000e+00 2.180185e-06 ; 0.337449 -2.180185e-06 0.000000e+00 2.457862e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 853 +OE1_Lyso_105 O_Lyso_110 1 0.000000e+00 3.175576e-06 ; 0.348192 -3.175576e-06 0.000000e+00 2.113102e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 855 OE1_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 862 OE1_Lyso_105 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 867 OE1_Lyso_105 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 871 @@ -47688,18 +53654,15 @@ OE1_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OE1_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1071 OE1_Lyso_105 CG_Lyso_138 1 2.262487e-03 8.569368e-06 ; 0.394815 1.493356e-01 2.550486e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1075 OE1_Lyso_105 CD1_Lyso_138 1 1.144402e-03 9.631809e-07 ; 0.307271 3.399300e-01 9.986542e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1076 -OE1_Lyso_105 CD2_Lyso_138 1 0.000000e+00 9.288371e-07 ; 0.314288 -9.288371e-07 6.434600e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1077 OE1_Lyso_105 NE1_Lyso_138 1 3.068968e-04 6.925416e-08 ; 0.246742 3.400000e-01 1.000000e+00 2.498250e-05 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 820 1078 OE1_Lyso_105 CE2_Lyso_138 1 2.139881e-03 3.370821e-06 ; 0.341107 3.396124e-01 9.925696e-01 2.688250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1079 OE1_Lyso_105 CZ2_Lyso_138 1 2.913830e-03 6.717437e-06 ; 0.363460 3.159838e-01 6.299374e-01 3.956750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1081 -OE1_Lyso_105 CH2_Lyso_138 1 0.000000e+00 1.345241e-06 ; 0.324141 -1.345241e-06 2.386500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1083 OE1_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1085 OE1_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1097 OE1_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1102 OE1_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1105 OE1_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1111 OE1_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1114 -OE1_Lyso_105 CA_Lyso_142 1 0.000000e+00 5.426513e-06 ; 0.364091 -5.426513e-06 1.939850e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 1116 OE1_Lyso_105 CB_Lyso_142 1 8.055441e-03 5.136756e-05 ; 0.430626 3.158128e-01 6.278675e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 1117 OE1_Lyso_105 OG1_Lyso_142 1 1.721012e-03 2.306791e-06 ; 0.332050 3.209961e-01 6.937215e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 820 1118 OE1_Lyso_105 CG2_Lyso_142 1 2.689285e-03 1.235125e-05 ; 0.407705 1.463871e-01 2.409807e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 1119 @@ -47714,9 +53677,7 @@ OE1_Lyso_105 NE_Lyso_145 1 6.869520e-04 3.473800e-07 ; 0.282258 3.396159e- OE1_Lyso_105 CZ_Lyso_145 1 1.018724e-03 7.642017e-07 ; 0.301434 3.395038e-01 9.904975e-01 2.502250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1143 OE1_Lyso_105 NH1_Lyso_145 1 1.368476e-03 1.425978e-06 ; 0.318405 3.283235e-01 7.987658e-01 2.496750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1144 OE1_Lyso_105 NH2_Lyso_145 1 1.368476e-03 1.425978e-06 ; 0.318405 3.283235e-01 7.987658e-01 2.496750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1145 -OE1_Lyso_105 C_Lyso_145 1 0.000000e+00 9.656041e-07 ; 0.315307 -9.656041e-07 4.810500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1146 OE1_Lyso_105 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1147 -OE1_Lyso_105 N_Lyso_146 1 0.000000e+00 8.235101e-07 ; 0.311152 -8.235101e-07 1.332250e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1148 OE1_Lyso_105 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1152 OE1_Lyso_105 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1161 OE1_Lyso_105 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1172 @@ -47738,19 +53699,47 @@ OE1_Lyso_105 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OE1_Lyso_105 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 1283 OE1_Lyso_105 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 1284 NE2_Lyso_105 C_Lyso_105 1 0.000000e+00 1.872849e-06 ; 0.333203 -1.872849e-06 5.463330e-03 2.102171e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 822 -NE2_Lyso_105 CA_Lyso_106 1 0.000000e+00 1.535550e-05 ; 0.397059 -1.535550e-05 3.209000e-05 2.865106e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 825 +NE2_Lyso_105 O_Lyso_105 1 0.000000e+00 2.417040e-06 ; 0.340361 -2.417040e-06 0.000000e+00 3.190696e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 823 +NE2_Lyso_105 N_Lyso_106 1 0.000000e+00 1.206892e-06 ; 0.321222 -1.206892e-06 0.000000e+00 2.266661e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 824 +NE2_Lyso_105 CA_Lyso_106 1 0.000000e+00 7.769360e-06 ; 0.375145 -7.769360e-06 3.209000e-05 2.865106e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 825 NE2_Lyso_105 CB_Lyso_106 1 0.000000e+00 7.339182e-06 ; 0.373368 -7.339182e-06 1.923032e-03 5.450712e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 826 NE2_Lyso_105 CG_Lyso_106 1 3.531907e-03 2.280284e-05 ; 0.431516 1.367633e-01 1.680178e-01 1.209005e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 827 NE2_Lyso_105 SD_Lyso_106 1 1.293088e-03 2.432287e-06 ; 0.351343 1.718627e-01 1.062670e-01 3.891767e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 821 828 NE2_Lyso_105 CE_Lyso_106 1 2.353285e-03 8.288874e-06 ; 0.390065 1.670297e-01 2.100300e-01 8.441487e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 829 +NE2_Lyso_105 C_Lyso_106 1 0.000000e+00 1.286901e-06 ; 0.322945 -1.286901e-06 0.000000e+00 1.093360e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 830 +NE2_Lyso_105 O_Lyso_106 1 0.000000e+00 1.030418e-06 ; 0.317018 -1.030418e-06 0.000000e+00 1.797664e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 831 +NE2_Lyso_105 N_Lyso_107 1 0.000000e+00 9.462743e-07 ; 0.314776 -9.462743e-07 0.000000e+00 1.045770e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 832 +NE2_Lyso_105 CA_Lyso_107 1 0.000000e+00 5.995889e-06 ; 0.367131 -5.995889e-06 0.000000e+00 2.717492e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 833 +NE2_Lyso_105 C_Lyso_107 1 0.000000e+00 1.697248e-06 ; 0.330480 -1.697248e-06 0.000000e+00 8.124472e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 834 +NE2_Lyso_105 O_Lyso_107 1 0.000000e+00 2.436514e-06 ; 0.340589 -2.436514e-06 0.000000e+00 1.220223e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 835 +NE2_Lyso_105 N_Lyso_108 1 0.000000e+00 1.569979e-06 ; 0.328341 -1.569979e-06 0.000000e+00 1.890140e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 836 +NE2_Lyso_105 CA_Lyso_108 1 0.000000e+00 9.254063e-06 ; 0.380652 -9.254063e-06 0.000000e+00 1.245963e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 837 +NE2_Lyso_105 CB_Lyso_108 1 0.000000e+00 6.916182e-06 ; 0.371526 -6.916182e-06 0.000000e+00 8.915037e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 838 +NE2_Lyso_105 CG_Lyso_108 1 0.000000e+00 4.792956e-06 ; 0.360344 -4.792956e-06 0.000000e+00 1.129883e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 839 +NE2_Lyso_105 CD_Lyso_108 1 0.000000e+00 2.571427e-06 ; 0.342122 -2.571427e-06 0.000000e+00 9.807227e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 840 +NE2_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.492539e-06 ; 0.326959 -1.492539e-06 0.000000e+00 6.409470e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 821 841 +NE2_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.492539e-06 ; 0.326959 -1.492539e-06 0.000000e+00 6.409470e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 821 842 +NE2_Lyso_105 C_Lyso_108 1 0.000000e+00 2.867883e-06 ; 0.345247 -2.867883e-06 0.000000e+00 2.848163e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 843 +NE2_Lyso_105 O_Lyso_108 1 0.000000e+00 9.542955e-07 ; 0.314997 -9.542955e-07 0.000000e+00 3.960387e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 844 +NE2_Lyso_105 N_Lyso_109 1 0.000000e+00 1.541749e-06 ; 0.327844 -1.541749e-06 0.000000e+00 1.672185e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 845 +NE2_Lyso_105 CA_Lyso_109 1 0.000000e+00 1.173045e-05 ; 0.388248 -1.173045e-05 0.000000e+00 1.064596e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 846 +NE2_Lyso_105 CB_Lyso_109 1 0.000000e+00 9.899030e-06 ; 0.382795 -9.899030e-06 0.000000e+00 1.810177e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 847 +NE2_Lyso_105 OG1_Lyso_109 1 0.000000e+00 4.782413e-06 ; 0.360278 -4.782413e-06 0.000000e+00 7.513172e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 821 848 +NE2_Lyso_105 CG2_Lyso_109 1 0.000000e+00 7.776845e-06 ; 0.375175 -7.776845e-06 0.000000e+00 1.775584e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 849 +NE2_Lyso_105 C_Lyso_109 1 0.000000e+00 2.669309e-06 ; 0.343189 -2.669309e-06 0.000000e+00 1.727175e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 850 +NE2_Lyso_105 O_Lyso_109 1 0.000000e+00 8.433411e-07 ; 0.311769 -8.433411e-07 0.000000e+00 1.645590e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 851 +NE2_Lyso_105 N_Lyso_110 1 0.000000e+00 1.583401e-06 ; 0.328574 -1.583401e-06 0.000000e+00 2.003517e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 852 +NE2_Lyso_105 CA_Lyso_110 1 0.000000e+00 7.470740e-06 ; 0.373921 -7.470740e-06 0.000000e+00 4.678855e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 853 +NE2_Lyso_105 CB_Lyso_111 1 0.000000e+00 1.367308e-05 ; 0.393238 -1.367308e-05 0.000000e+00 1.973567e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 858 +NE2_Lyso_105 CG1_Lyso_111 1 0.000000e+00 4.768980e-06 ; 0.360193 -4.768980e-06 0.000000e+00 1.533675e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 859 +NE2_Lyso_105 CG2_Lyso_111 1 0.000000e+00 4.768980e-06 ; 0.360193 -4.768980e-06 0.000000e+00 1.533675e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 860 +NE2_Lyso_105 CB_Lyso_112 1 0.000000e+00 4.736797e-06 ; 0.359990 -4.736797e-06 0.000000e+00 1.466817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 865 NE2_Lyso_105 CA_Lyso_138 1 1.092500e-02 1.533326e-04 ; 0.491136 1.946027e-01 6.094224e-02 1.575000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1073 NE2_Lyso_105 CB_Lyso_138 1 7.007635e-03 7.238090e-05 ; 0.466669 1.696129e-01 3.767732e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1074 NE2_Lyso_105 CG_Lyso_138 1 6.342737e-03 3.393990e-05 ; 0.418221 2.963349e-01 4.316104e-01 2.094000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1075 NE2_Lyso_105 CD1_Lyso_138 1 1.114081e-03 9.147032e-07 ; 0.306004 3.392291e-01 9.852752e-01 2.498000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1076 NE2_Lyso_105 NE1_Lyso_138 1 9.947036e-04 7.284319e-07 ; 0.300227 3.395771e-01 9.918955e-01 2.501000e-05 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 821 1078 NE2_Lyso_105 CE2_Lyso_138 1 6.287328e-03 3.254160e-05 ; 0.415906 3.036920e-01 4.972502e-01 1.102500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1079 -NE2_Lyso_105 C_Lyso_138 1 0.000000e+00 3.196684e-06 ; 0.348384 -3.196684e-06 3.184225e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1084 -NE2_Lyso_105 O_Lyso_138 1 0.000000e+00 9.415921e-07 ; 0.314646 -9.415921e-07 5.796825e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 1085 NE2_Lyso_105 CA_Lyso_141 1 3.482497e-03 3.460468e-05 ; 0.463668 8.761666e-02 7.777490e-03 2.600000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1107 NE2_Lyso_105 CB_Lyso_141 1 2.535979e-03 1.057790e-05 ; 0.401214 1.519959e-01 2.684450e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1108 NE2_Lyso_105 CG_Lyso_141 1 1.360351e-03 2.755590e-06 ; 0.355708 1.678910e-01 3.644938e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1109 @@ -47770,16 +53759,22 @@ NE2_Lyso_105 NE_Lyso_145 1 3.097425e-03 7.523134e-06 ; 0.366634 3.188180e- NE2_Lyso_105 CZ_Lyso_145 1 3.441825e-03 8.970505e-06 ; 0.370969 3.301420e-01 8.272122e-01 2.498750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1143 NE2_Lyso_105 NH1_Lyso_145 1 1.682333e-03 2.140832e-06 ; 0.329189 3.305074e-01 8.330487e-01 5.001750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 1144 NE2_Lyso_105 NH2_Lyso_145 1 1.682333e-03 2.140832e-06 ; 0.329189 3.305074e-01 8.330487e-01 5.001750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 1145 -NE2_Lyso_105 CA_Lyso_146 1 0.000000e+00 1.870996e-05 ; 0.403651 -1.870996e-05 8.413500e-05 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1149 -NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e-06 8.014500e-05 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 1150 C_Lyso_105 CG_Lyso_106 1 0.000000e+00 3.703358e-06 ; 0.352682 -3.703358e-06 9.999983e-01 9.996534e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 827 C_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.273167e-06 ; 0.338625 -2.273167e-06 2.024479e-01 1.766835e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 822 828 C_Lyso_105 CE_Lyso_106 1 1.182234e-03 4.490805e-06 ; 0.395006 7.780773e-02 3.247816e-01 7.266987e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 822 829 C_Lyso_105 O_Lyso_106 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.817163e-01 8.851471e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 831 C_Lyso_105 N_Lyso_107 1 0.000000e+00 5.402455e-06 ; 0.363956 -5.402455e-06 9.999830e-01 9.369236e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 822 832 C_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.552943e-05 ; 0.397432 -1.552943e-05 5.879913e-01 5.183138e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 833 - C_Lyso_105 CD1_Lyso_138 1 0.000000e+00 3.113625e-06 ; 0.347621 -3.113625e-06 3.939575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 1076 - C_Lyso_105 NE1_Lyso_138 1 0.000000e+00 2.885406e-06 ; 0.345422 -2.885406e-06 7.180250e-05 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 822 1078 + C_Lyso_105 C_Lyso_107 1 0.000000e+00 1.324639e-06 ; 0.323724 -1.324639e-06 0.000000e+00 2.665025e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 834 + C_Lyso_105 O_Lyso_107 1 0.000000e+00 5.987721e-07 ; 0.302997 -5.987721e-07 0.000000e+00 4.737472e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 835 + C_Lyso_105 N_Lyso_108 1 0.000000e+00 5.972846e-07 ; 0.302934 -5.972846e-07 0.000000e+00 9.662717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 822 836 + C_Lyso_105 CA_Lyso_108 1 0.000000e+00 5.638636e-06 ; 0.365256 -5.638636e-06 0.000000e+00 1.327522e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 822 837 + C_Lyso_105 CB_Lyso_108 1 0.000000e+00 3.038262e-06 ; 0.346912 -3.038262e-06 0.000000e+00 1.227976e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 838 + C_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.298054e-06 ; 0.349292 -3.298054e-06 0.000000e+00 1.235710e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 839 + C_Lyso_105 CD_Lyso_108 1 0.000000e+00 2.863204e-06 ; 0.345200 -2.863204e-06 0.000000e+00 2.805368e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 840 + C_Lyso_105 O_Lyso_108 1 0.000000e+00 8.458791e-07 ; 0.311848 -8.458791e-07 0.000000e+00 1.673765e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 844 + C_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.351571e-05 ; 0.392859 -1.351571e-05 0.000000e+00 1.818055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 822 847 + C_Lyso_105 CG2_Lyso_109 1 0.000000e+00 5.384841e-06 ; 0.363857 -5.384841e-06 0.000000e+00 3.586407e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 822 849 O_Lyso_105 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 823 O_Lyso_105 CB_Lyso_106 1 0.000000e+00 9.182062e-06 ; 0.380404 -9.182062e-06 1.000000e+00 9.999685e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 826 O_Lyso_105 CG_Lyso_106 1 0.000000e+00 3.727974e-06 ; 0.352877 -3.727974e-06 6.838656e-01 6.482709e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 827 @@ -47789,10 +53784,21 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_105 O_Lyso_106 1 0.000000e+00 5.663285e-05 ; 0.442679 -5.663285e-05 9.183492e-01 8.594870e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 831 O_Lyso_105 N_Lyso_107 1 0.000000e+00 8.477353e-06 ; 0.377881 -8.477353e-06 4.448763e-01 5.827687e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 823 832 O_Lyso_105 CA_Lyso_107 1 0.000000e+00 2.398230e-05 ; 0.412089 -2.398230e-05 1.178056e-02 2.907125e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 833 - O_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 835 - O_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 823 841 - O_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 823 842 - O_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 844 + O_Lyso_105 C_Lyso_107 1 0.000000e+00 4.763173e-07 ; 0.297275 -4.763173e-07 0.000000e+00 3.105859e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 834 + O_Lyso_105 O_Lyso_107 1 0.000000e+00 9.346875e-06 ; 0.380968 -9.346875e-06 0.000000e+00 1.359933e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 835 + O_Lyso_105 N_Lyso_108 1 0.000000e+00 3.979984e-07 ; 0.292858 -3.979984e-07 0.000000e+00 1.491009e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 823 836 + O_Lyso_105 CA_Lyso_108 1 0.000000e+00 3.008985e-06 ; 0.346632 -3.008985e-06 0.000000e+00 1.946063e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 837 + O_Lyso_105 CB_Lyso_108 1 0.000000e+00 3.711366e-06 ; 0.352745 -3.711366e-06 0.000000e+00 1.838797e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 838 + O_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.897816e-06 ; 0.354189 -3.897816e-06 0.000000e+00 1.539776e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 839 + O_Lyso_105 CD_Lyso_108 1 0.000000e+00 5.630161e-07 ; 0.301446 -5.630161e-07 0.000000e+00 6.625598e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 840 + O_Lyso_105 OE1_Lyso_108 1 0.000000e+00 3.905748e-06 ; 0.354249 -3.905748e-06 0.000000e+00 1.171057e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 823 841 + O_Lyso_105 OE2_Lyso_108 1 0.000000e+00 3.905748e-06 ; 0.354249 -3.905748e-06 0.000000e+00 1.171057e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 823 842 + O_Lyso_105 C_Lyso_108 1 0.000000e+00 8.864626e-07 ; 0.313068 -8.864626e-07 0.000000e+00 2.307485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 843 + O_Lyso_105 O_Lyso_108 1 0.000000e+00 6.994932e-06 ; 0.371876 -6.994932e-06 0.000000e+00 1.376517e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 844 + O_Lyso_105 CA_Lyso_109 1 0.000000e+00 4.213486e-06 ; 0.356495 -4.213486e-06 0.000000e+00 1.583685e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 846 + O_Lyso_105 CB_Lyso_109 1 0.000000e+00 4.719603e-06 ; 0.359881 -4.719603e-06 0.000000e+00 3.514790e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 847 + O_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.805273e-07 ; 0.291764 -3.805273e-07 0.000000e+00 1.961080e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 823 848 + O_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.760736e-06 ; 0.331493 -1.760736e-06 0.000000e+00 4.402260e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 823 849 O_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 851 O_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 855 O_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 862 @@ -47830,13 +53836,11 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_105 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1054 O_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1060 O_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1071 - O_Lyso_105 CD1_Lyso_138 1 0.000000e+00 1.000101e-06 ; 0.316230 -1.000101e-06 3.661500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 1076 O_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1085 O_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1097 O_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1102 O_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1105 O_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1111 - O_Lyso_105 NE2_Lyso_141 1 0.000000e+00 9.606193e-07 ; 0.315171 -9.606193e-07 4.986350e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 823 1112 O_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1114 O_Lyso_105 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1121 O_Lyso_105 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1128 @@ -47868,21 +53872,30 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- N_Lyso_106 CA_Lyso_107 1 0.000000e+00 2.665281e-06 ; 0.343146 -2.665281e-06 9.999959e-01 9.663593e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 833 N_Lyso_106 C_Lyso_107 1 0.000000e+00 1.060806e-05 ; 0.385008 -1.060806e-05 8.865355e-03 3.750221e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 824 834 N_Lyso_106 O_Lyso_107 1 0.000000e+00 2.838008e-07 ; 0.284720 -2.838008e-07 1.612342e-03 3.672536e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 824 835 - N_Lyso_106 CA_Lyso_110 1 0.000000e+00 4.036487e-06 ; 0.355222 -4.036487e-06 7.586825e-04 1.047250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 853 + N_Lyso_106 N_Lyso_108 1 0.000000e+00 3.601411e-07 ; 0.290429 -3.601411e-07 0.000000e+00 1.208451e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 824 836 + N_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.343719e-06 ; 0.339489 -2.343719e-06 0.000000e+00 7.255557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 824 837 + N_Lyso_106 CB_Lyso_108 1 0.000000e+00 4.296524e-06 ; 0.357075 -4.296524e-06 0.000000e+00 4.347012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 838 + N_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.477218e-06 ; 0.326678 -1.477218e-06 0.000000e+00 6.482442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 839 + N_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.870342e-06 ; 0.345272 -2.870342e-06 0.000000e+00 1.952622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 849 N_Lyso_106 CG1_Lyso_111 1 4.255326e-03 2.764161e-05 ; 0.431955 1.637730e-01 3.367254e-02 5.662750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 859 N_Lyso_106 CG2_Lyso_111 1 4.255326e-03 2.764161e-05 ; 0.431955 1.637730e-01 3.367254e-02 5.662750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 860 - N_Lyso_106 CD1_Lyso_138 1 0.000000e+00 1.688461e-06 ; 0.330337 -1.688461e-06 6.590525e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 824 1076 - N_Lyso_106 NE1_Lyso_138 1 0.000000e+00 1.651234e-06 ; 0.329724 -1.651234e-06 8.203750e-05 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 824 1078 CA_Lyso_106 CE_Lyso_106 1 0.000000e+00 9.138428e-06 ; 0.380253 -9.138428e-06 1.000000e+00 9.999994e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 829 CA_Lyso_106 C_Lyso_107 1 0.000000e+00 1.172997e-05 ; 0.388247 -1.172997e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 834 CA_Lyso_106 O_Lyso_107 1 0.000000e+00 2.994917e-06 ; 0.346496 -2.994917e-06 9.999912e-01 6.974259e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 835 - CA_Lyso_106 N_Lyso_108 1 0.000000e+00 9.801655e-06 ; 0.382480 -9.801655e-06 9.553525e-04 3.227884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 836 + CA_Lyso_106 N_Lyso_108 1 0.000000e+00 9.325871e-06 ; 0.380897 -9.325871e-06 9.553525e-04 3.227884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 836 CA_Lyso_106 CA_Lyso_108 1 0.000000e+00 5.401799e-05 ; 0.440939 -5.401799e-05 4.453122e-03 3.235068e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 837 - CA_Lyso_106 CA_Lyso_109 1 0.000000e+00 3.683750e-05 ; 0.427095 -3.683750e-05 6.862725e-04 1.581013e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 846 + CA_Lyso_106 CB_Lyso_108 1 0.000000e+00 2.574899e-05 ; 0.414537 -2.574899e-05 0.000000e+00 1.539187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 838 + CA_Lyso_106 CG_Lyso_108 1 0.000000e+00 2.732400e-05 ; 0.416593 -2.732400e-05 0.000000e+00 1.055568e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 839 + CA_Lyso_106 CD_Lyso_108 1 0.000000e+00 5.640280e-06 ; 0.365265 -5.640280e-06 0.000000e+00 1.340423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 840 + CA_Lyso_106 OE1_Lyso_108 1 0.000000e+00 3.855573e-06 ; 0.353868 -3.855573e-06 0.000000e+00 3.763282e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 825 841 + CA_Lyso_106 OE2_Lyso_108 1 0.000000e+00 3.855573e-06 ; 0.353868 -3.855573e-06 0.000000e+00 3.763282e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 825 842 + CA_Lyso_106 C_Lyso_108 1 0.000000e+00 7.401433e-06 ; 0.373631 -7.401433e-06 0.000000e+00 3.745456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 843 + CA_Lyso_106 O_Lyso_108 1 0.000000e+00 2.738729e-06 ; 0.343924 -2.738729e-06 0.000000e+00 4.469361e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 844 + CA_Lyso_106 N_Lyso_109 1 0.000000e+00 9.030894e-06 ; 0.379878 -9.030894e-06 0.000000e+00 5.066820e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 845 + CA_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.940529e-05 ; 0.419149 -2.940529e-05 6.862725e-04 1.581013e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 846 CA_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.743462e-05 ; 0.427667 -3.743462e-05 1.805915e-03 2.234611e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 847 - CA_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.858757e-06 ; 0.366424 -5.858757e-06 7.649350e-04 9.722622e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 825 848 - CA_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.394711e-05 ; 0.412038 -2.394711e-05 2.240800e-04 2.122446e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 849 - CA_Lyso_106 C_Lyso_109 1 0.000000e+00 1.790127e-05 ; 0.402168 -1.790127e-05 1.267425e-04 6.957000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 850 + CA_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.303618e-06 ; 0.363397 -5.303618e-06 7.649350e-04 9.722622e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 825 848 + CA_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.719488e-05 ; 0.400820 -1.719488e-05 2.240800e-04 2.122446e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 849 CA_Lyso_106 N_Lyso_110 1 9.427307e-03 8.550643e-05 ; 0.456669 2.598463e-01 2.138739e-01 4.358250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 852 CA_Lyso_106 CA_Lyso_110 1 8.499882e-03 5.704671e-05 ; 0.434313 3.166177e-01 9.616286e-01 2.172912e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 853 CA_Lyso_106 C_Lyso_110 1 1.112979e-02 1.021211e-04 ; 0.457550 3.032481e-01 4.930207e-01 1.729625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 854 @@ -47892,21 +53905,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_106 CB_Lyso_111 1 3.099783e-02 8.438443e-04 ; 0.548473 2.846691e-01 3.448271e-01 9.877350e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 858 CA_Lyso_106 CG1_Lyso_111 1 1.276314e-02 1.280630e-04 ; 0.464420 3.180029e-01 7.008354e-01 1.541965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 859 CA_Lyso_106 CG2_Lyso_111 1 1.276314e-02 1.280630e-04 ; 0.464420 3.180029e-01 7.008354e-01 1.541965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 860 - CA_Lyso_106 CE1_Lyso_114 1 0.000000e+00 1.333128e-05 ; 0.392409 -1.333128e-05 1.252565e-03 1.039700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 878 - CA_Lyso_106 CE2_Lyso_114 1 0.000000e+00 1.333128e-05 ; 0.392409 -1.333128e-05 1.252565e-03 1.039700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 879 - CA_Lyso_106 CZ_Lyso_114 1 0.000000e+00 1.416163e-05 ; 0.394390 -1.416163e-05 8.261050e-04 1.575475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 880 - CA_Lyso_106 CB_Lyso_138 1 0.000000e+00 3.353153e-05 ; 0.423761 -3.353153e-05 1.012047e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 1074 - CA_Lyso_106 CG_Lyso_138 1 0.000000e+00 1.380142e-05 ; 0.393544 -1.380142e-05 9.895825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 1075 + CA_Lyso_106 CB_Lyso_112 1 0.000000e+00 2.379955e-05 ; 0.411826 -2.379955e-05 0.000000e+00 1.465572e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 865 CA_Lyso_106 CD1_Lyso_138 1 4.707036e-03 4.656862e-05 ; 0.463331 1.189438e-01 1.421148e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 1076 - CA_Lyso_106 OE1_Lyso_141 1 0.000000e+00 5.881307e-06 ; 0.366541 -5.881307e-06 9.476500e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 1111 - CA_Lyso_106 NE2_Lyso_141 1 0.000000e+00 1.437291e-05 ; 0.394877 -1.437291e-05 7.406000e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 825 1112 CB_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.804897e-05 ; 0.402443 -1.804897e-05 1.000000e+00 9.999979e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 833 CB_Lyso_106 C_Lyso_107 1 0.000000e+00 5.032105e-06 ; 0.361809 -5.032105e-06 8.092674e-01 4.815046e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 834 CB_Lyso_106 O_Lyso_107 1 0.000000e+00 1.081886e-06 ; 0.318309 -1.081886e-06 8.466543e-01 2.968579e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 826 835 - CB_Lyso_106 N_Lyso_108 1 0.000000e+00 7.219525e-06 ; 0.372857 -7.219525e-06 2.362500e-06 1.466851e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 836 + CB_Lyso_106 N_Lyso_108 1 0.000000e+00 3.616040e-06 ; 0.351981 -3.616040e-06 2.362500e-06 1.466851e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 836 CB_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.522447e-05 ; 0.413827 -2.522447e-05 3.142952e-03 1.502754e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 837 - CB_Lyso_106 CA_Lyso_109 1 0.000000e+00 3.986576e-05 ; 0.429916 -3.986576e-05 1.579500e-05 1.987918e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 846 - CB_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.750719e-05 ; 0.416825 -2.750719e-05 3.952950e-04 2.084068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 847 + CB_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.331041e-05 ; 0.392358 -1.331041e-05 0.000000e+00 7.954980e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 838 + CB_Lyso_106 CG_Lyso_108 1 0.000000e+00 2.025136e-05 ; 0.406323 -2.025136e-05 0.000000e+00 5.786255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 839 + CB_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.340798e-06 ; 0.357380 -4.340798e-06 0.000000e+00 1.901828e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 840 + CB_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.634123e-06 ; 0.329438 -1.634123e-06 0.000000e+00 7.131697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 826 841 + CB_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.634123e-06 ; 0.329438 -1.634123e-06 0.000000e+00 7.131697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 826 842 + CB_Lyso_106 C_Lyso_108 1 0.000000e+00 4.042915e-06 ; 0.355269 -4.042915e-06 0.000000e+00 3.681594e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 843 + CB_Lyso_106 O_Lyso_108 1 0.000000e+00 3.169187e-06 ; 0.348133 -3.169187e-06 0.000000e+00 4.749663e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 826 844 + CB_Lyso_106 N_Lyso_109 1 0.000000e+00 4.387737e-06 ; 0.357701 -4.387737e-06 0.000000e+00 5.113197e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 845 + CB_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.791922e-05 ; 0.402201 -1.791922e-05 1.579500e-05 1.987918e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 846 + CB_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.121798e-05 ; 0.407905 -2.121798e-05 3.952950e-04 2.084068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 847 + CB_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.787734e-06 ; 0.366052 -5.787734e-06 0.000000e+00 9.167567e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 826 848 + CB_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.140928e-05 ; 0.387351 -1.140928e-05 0.000000e+00 1.906040e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 849 CB_Lyso_106 N_Lyso_110 1 5.677340e-03 2.960950e-05 ; 0.416435 2.721440e-01 2.709748e-01 4.082150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 852 CB_Lyso_106 CA_Lyso_110 1 2.429521e-03 4.628761e-06 ; 0.352093 3.187987e-01 9.867551e-01 2.138050e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 853 CB_Lyso_106 C_Lyso_110 1 2.889923e-03 6.350154e-06 ; 0.360565 3.287973e-01 8.060821e-01 2.531025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 854 @@ -47916,28 +53933,34 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CB_Lyso_106 CB_Lyso_111 1 1.231587e-02 1.243524e-04 ; 0.464906 3.049410e-01 5.093460e-01 1.331667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 858 CB_Lyso_106 CG1_Lyso_111 1 3.485044e-03 9.578430e-06 ; 0.374267 3.170021e-01 7.387010e-01 1.656880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 859 CB_Lyso_106 CG2_Lyso_111 1 3.485044e-03 9.578430e-06 ; 0.374267 3.170021e-01 7.387010e-01 1.656880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 860 - CB_Lyso_106 C_Lyso_111 1 0.000000e+00 1.111009e-05 ; 0.386494 -1.111009e-05 1.037750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 861 + CB_Lyso_106 CB_Lyso_112 1 0.000000e+00 1.168222e-05 ; 0.388115 -1.168222e-05 0.000000e+00 1.580110e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 865 CB_Lyso_106 CE1_Lyso_114 1 3.666549e-03 1.745435e-05 ; 0.410148 1.925535e-01 5.858602e-02 2.045050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 878 CB_Lyso_106 CE2_Lyso_114 1 3.666549e-03 1.745435e-05 ; 0.410148 1.925535e-01 5.858602e-02 2.045050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 879 CB_Lyso_106 CZ_Lyso_114 1 3.739826e-03 2.004657e-05 ; 0.418342 1.744226e-01 4.133084e-02 2.523325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 880 - CB_Lyso_106 NH1_Lyso_137 1 0.000000e+00 3.812968e-06 ; 0.353540 -3.812968e-06 1.129342e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 1068 - CB_Lyso_106 NH2_Lyso_137 1 0.000000e+00 3.812968e-06 ; 0.353540 -3.812968e-06 1.129342e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 1069 - CB_Lyso_106 CA_Lyso_138 1 0.000000e+00 3.240936e-05 ; 0.422561 -3.240936e-05 1.274750e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 1073 CB_Lyso_106 CB_Lyso_138 1 7.854659e-03 9.866807e-05 ; 0.482142 1.563212e-01 2.917439e-02 6.750000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 1074 CB_Lyso_106 CG_Lyso_138 1 3.478921e-03 2.675300e-05 ; 0.444278 1.130985e-01 1.269961e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1075 CB_Lyso_106 CD1_Lyso_138 1 5.322183e-03 3.134750e-05 ; 0.424964 2.259003e-01 1.112940e-01 1.852500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1076 - CB_Lyso_106 CD2_Lyso_138 1 0.000000e+00 8.636105e-06 ; 0.378466 -8.636105e-06 1.336300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1077 CB_Lyso_106 NE1_Lyso_138 1 3.189142e-03 2.073209e-05 ; 0.432011 1.226436e-01 1.526014e-02 2.477000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 826 1078 - CB_Lyso_106 CE2_Lyso_138 1 0.000000e+00 7.534848e-06 ; 0.374188 -7.534848e-06 4.167925e-04 1.700000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1079 - CB_Lyso_106 NE2_Lyso_141 1 0.000000e+00 9.965711e-06 ; 0.383009 -9.965711e-06 3.368000e-05 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 826 1112 CG_Lyso_106 O_Lyso_106 1 0.000000e+00 3.447306e-06 ; 0.350582 -3.447306e-06 9.996795e-01 9.679104e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 831 CG_Lyso_106 N_Lyso_107 1 0.000000e+00 1.052574e-05 ; 0.384758 -1.052574e-05 9.880641e-01 9.904645e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 832 CG_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.923750e-05 ; 0.404587 -1.923750e-05 5.017995e-01 5.339956e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 833 CG_Lyso_106 C_Lyso_107 1 0.000000e+00 8.055989e-06 ; 0.376279 -8.055989e-06 4.541511e-01 1.947668e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 834 CG_Lyso_106 O_Lyso_107 1 0.000000e+00 2.954157e-06 ; 0.346101 -2.954157e-06 4.878881e-01 1.643021e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 835 + CG_Lyso_106 N_Lyso_108 1 0.000000e+00 4.278420e-06 ; 0.356950 -4.278420e-06 0.000000e+00 4.744379e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 836 CG_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.542493e-05 ; 0.414100 -2.542493e-05 3.996995e-03 7.657272e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 837 - CG_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.940561e-05 ; 0.419150 -2.940561e-05 1.872850e-04 1.821448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 847 - CG_Lyso_106 C_Lyso_109 1 0.000000e+00 8.063343e-06 ; 0.376308 -8.063343e-06 2.414575e-04 8.684300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 850 + CG_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.757426e-05 ; 0.401550 -1.757426e-05 0.000000e+00 4.596448e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 838 + CG_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.827118e-05 ; 0.402854 -1.827118e-05 0.000000e+00 4.393130e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 839 + CG_Lyso_106 CD_Lyso_108 1 0.000000e+00 3.946156e-06 ; 0.354553 -3.946156e-06 0.000000e+00 1.602069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 840 + CG_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.835429e-06 ; 0.332643 -1.835429e-06 0.000000e+00 7.625895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 827 841 + CG_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.835429e-06 ; 0.332643 -1.835429e-06 0.000000e+00 7.625895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 827 842 + CG_Lyso_106 C_Lyso_108 1 0.000000e+00 4.259195e-06 ; 0.356816 -4.259195e-06 0.000000e+00 2.237493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 843 + CG_Lyso_106 O_Lyso_108 1 0.000000e+00 5.324603e-06 ; 0.363516 -5.324603e-06 0.000000e+00 2.924439e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 844 + CG_Lyso_106 N_Lyso_109 1 0.000000e+00 4.119730e-06 ; 0.355827 -4.119730e-06 0.000000e+00 3.173515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 845 + CG_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.694496e-05 ; 0.400332 -1.694496e-05 0.000000e+00 1.663449e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 846 + CG_Lyso_106 CB_Lyso_109 1 0.000000e+00 1.948402e-05 ; 0.405017 -1.948402e-05 1.872850e-04 1.821448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 847 + CG_Lyso_106 OG1_Lyso_109 1 0.000000e+00 3.488812e-06 ; 0.350932 -3.488812e-06 0.000000e+00 7.821370e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 827 848 + CG_Lyso_106 CG2_Lyso_109 1 0.000000e+00 9.922628e-06 ; 0.382871 -9.922628e-06 0.000000e+00 1.804981e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 849 + CG_Lyso_106 O_Lyso_109 1 0.000000e+00 2.053142e-06 ; 0.335765 -2.053142e-06 0.000000e+00 1.627312e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 851 CG_Lyso_106 N_Lyso_110 1 5.768890e-03 3.091782e-05 ; 0.418330 2.691012e-01 2.555648e-01 4.609875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 852 CG_Lyso_106 CA_Lyso_110 1 2.526243e-03 5.303520e-06 ; 0.357834 3.008334e-01 9.160085e-01 2.804420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 853 CG_Lyso_106 C_Lyso_110 1 2.787895e-03 5.900723e-06 ; 0.358320 3.292968e-01 8.138670e-01 3.655375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 854 @@ -47947,14 +53970,13 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CG_Lyso_106 CB_Lyso_111 1 1.053848e-02 8.881552e-05 ; 0.451113 3.126130e-01 6.751271e-01 1.647735e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 858 CG_Lyso_106 CG1_Lyso_111 1 2.189543e-03 3.850206e-06 ; 0.347420 3.112885e-01 8.020204e-01 2.007965e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 859 CG_Lyso_106 CG2_Lyso_111 1 2.189543e-03 3.850206e-06 ; 0.347420 3.112885e-01 8.020204e-01 2.007965e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 860 + CG_Lyso_106 CA_Lyso_112 1 0.000000e+00 3.188223e-05 ; 0.421984 -3.188223e-05 0.000000e+00 1.461350e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 864 + CG_Lyso_106 CB_Lyso_112 1 0.000000e+00 1.216041e-05 ; 0.389415 -1.216041e-05 0.000000e+00 2.073170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 865 CG_Lyso_106 CD1_Lyso_114 1 3.419843e-03 2.641026e-05 ; 0.444591 1.107082e-01 1.212871e-02 7.609750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 876 CG_Lyso_106 CD2_Lyso_114 1 3.419843e-03 2.641026e-05 ; 0.444591 1.107082e-01 1.212871e-02 7.609750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 877 CG_Lyso_106 CE1_Lyso_114 1 3.498725e-03 1.249974e-05 ; 0.390990 2.448265e-01 1.601910e-01 2.180550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 878 CG_Lyso_106 CE2_Lyso_114 1 3.498725e-03 1.249974e-05 ; 0.390990 2.448265e-01 1.601910e-01 2.180550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 879 CG_Lyso_106 CZ_Lyso_114 1 2.843512e-03 8.459226e-06 ; 0.379239 2.389568e-01 1.430820e-01 3.217250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 880 - CG_Lyso_106 CZ_Lyso_137 1 0.000000e+00 7.895624e-06 ; 0.375649 -7.895624e-06 2.871300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1067 - CG_Lyso_106 NH1_Lyso_137 1 0.000000e+00 4.270632e-06 ; 0.356895 -4.270632e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 1068 - CG_Lyso_106 NH2_Lyso_137 1 0.000000e+00 4.270632e-06 ; 0.356895 -4.270632e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 1069 CG_Lyso_106 CA_Lyso_138 1 1.544344e-02 2.907713e-04 ; 0.515784 2.050580e-01 7.452358e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 1073 CG_Lyso_106 CB_Lyso_138 1 8.577842e-03 6.367386e-05 ; 0.441669 2.888916e-01 3.740147e-01 1.106000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 1074 CG_Lyso_106 CG_Lyso_138 1 4.906361e-03 2.156225e-05 ; 0.404721 2.791032e-01 3.098041e-01 1.250000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1075 @@ -47962,14 +53984,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CG_Lyso_106 CD2_Lyso_138 1 6.435895e-03 5.201043e-05 ; 0.447968 1.990982e-01 6.644890e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1077 CG_Lyso_106 NE1_Lyso_138 1 3.803819e-03 1.299591e-05 ; 0.388089 2.783383e-01 3.052774e-01 1.495000e-06 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 827 1078 CG_Lyso_106 CE2_Lyso_138 1 6.882198e-03 5.513773e-05 ; 0.447322 2.147561e-01 8.981316e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1079 - CG_Lyso_106 CE3_Lyso_138 1 0.000000e+00 8.234920e-06 ; 0.376968 -8.234920e-06 2.022425e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1080 - CG_Lyso_106 CZ2_Lyso_138 1 0.000000e+00 7.791290e-06 ; 0.375233 -7.791290e-06 3.198025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1081 - CG_Lyso_106 CD_Lyso_141 1 0.000000e+00 8.192803e-06 ; 0.376807 -8.192803e-06 2.112350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1110 SD_Lyso_106 C_Lyso_106 1 0.000000e+00 3.646345e-05 ; 0.426732 -3.646345e-05 5.968264e-01 5.720192e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 830 SD_Lyso_106 O_Lyso_106 1 0.000000e+00 9.965192e-06 ; 0.383007 -9.965192e-06 3.562333e-02 7.626417e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 831 SD_Lyso_106 N_Lyso_107 1 0.000000e+00 3.086388e-06 ; 0.347366 -3.086388e-06 2.617620e-03 1.218352e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 832 - SD_Lyso_106 CA_Lyso_107 1 0.000000e+00 9.343958e-06 ; 0.380958 -9.343958e-06 4.614000e-05 4.848549e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 833 + SD_Lyso_106 CA_Lyso_107 1 0.000000e+00 5.932824e-06 ; 0.366808 -5.932824e-06 4.614000e-05 4.848549e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 833 + SD_Lyso_106 C_Lyso_107 1 0.000000e+00 1.550325e-06 ; 0.327996 -1.550325e-06 0.000000e+00 1.156454e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 834 SD_Lyso_106 O_Lyso_107 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 8.012440e-03 2.938113e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 835 + SD_Lyso_106 N_Lyso_108 1 0.000000e+00 1.841870e-06 ; 0.332740 -1.841870e-06 0.000000e+00 5.087432e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 836 + SD_Lyso_106 CA_Lyso_108 1 0.000000e+00 7.308494e-06 ; 0.373238 -7.308494e-06 0.000000e+00 1.722822e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 837 + SD_Lyso_106 CB_Lyso_108 1 0.000000e+00 5.351923e-06 ; 0.363671 -5.351923e-06 0.000000e+00 1.716191e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 838 + SD_Lyso_106 CG_Lyso_108 1 0.000000e+00 6.546085e-06 ; 0.369827 -6.546085e-06 0.000000e+00 1.770486e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 839 + SD_Lyso_106 CD_Lyso_108 1 0.000000e+00 1.762820e-06 ; 0.331526 -1.762820e-06 0.000000e+00 1.025959e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 840 + SD_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.182793e-06 ; 0.320683 -1.182793e-06 0.000000e+00 6.627710e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 828 841 + SD_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.182793e-06 ; 0.320683 -1.182793e-06 0.000000e+00 6.627710e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 828 842 + SD_Lyso_106 C_Lyso_108 1 0.000000e+00 3.206725e-06 ; 0.348475 -3.206725e-06 0.000000e+00 5.519487e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 843 + SD_Lyso_106 O_Lyso_108 1 0.000000e+00 1.541650e-06 ; 0.327843 -1.541650e-06 0.000000e+00 1.249707e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 844 + SD_Lyso_106 CA_Lyso_109 1 0.000000e+00 8.892040e-06 ; 0.379388 -8.892040e-06 0.000000e+00 9.814335e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 846 + SD_Lyso_106 CB_Lyso_109 1 0.000000e+00 9.025463e-06 ; 0.379859 -9.025463e-06 0.000000e+00 1.178322e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 847 + SD_Lyso_106 OG1_Lyso_109 1 0.000000e+00 1.402207e-06 ; 0.325263 -1.402207e-06 0.000000e+00 5.307100e-03 0.005541 0.001441 1.169207e-06 0.464543 True md_ensemble 828 848 + SD_Lyso_106 CG2_Lyso_109 1 0.000000e+00 9.476092e-06 ; 0.381404 -9.476092e-06 0.000000e+00 1.271556e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 849 SD_Lyso_106 N_Lyso_110 1 2.047960e-03 9.542639e-06 ; 0.408687 1.098790e-01 1.193672e-02 9.297400e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 852 SD_Lyso_106 CA_Lyso_110 1 1.896503e-03 3.239751e-06 ; 0.345748 2.775464e-01 6.519892e-01 3.124587e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 853 SD_Lyso_106 C_Lyso_110 1 1.573980e-03 1.950516e-06 ; 0.327737 3.175329e-01 6.489979e-01 4.835225e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 854 @@ -47979,16 +54012,12 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- SD_Lyso_106 CB_Lyso_111 1 7.557867e-03 4.931388e-05 ; 0.432277 2.895805e-01 5.352965e-01 2.035065e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 858 SD_Lyso_106 CG1_Lyso_111 1 2.342970e-03 4.807983e-06 ; 0.356478 2.854372e-01 5.983784e-01 2.463687e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 859 SD_Lyso_106 CG2_Lyso_111 1 2.342970e-03 4.807983e-06 ; 0.356478 2.854372e-01 5.983784e-01 2.463687e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 860 - SD_Lyso_106 C_Lyso_111 1 0.000000e+00 2.798702e-06 ; 0.344545 -2.798702e-06 1.025915e-03 2.972425e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 861 - SD_Lyso_106 CB_Lyso_114 1 0.000000e+00 6.957695e-06 ; 0.371711 -6.957695e-06 8.944600e-04 1.259675e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 874 + SD_Lyso_106 CB_Lyso_112 1 0.000000e+00 5.124126e-06 ; 0.362356 -5.124126e-06 0.000000e+00 2.118975e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 865 SD_Lyso_106 CD1_Lyso_114 1 2.789807e-03 7.747352e-06 ; 0.374912 2.511510e-01 1.809220e-01 1.890475e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 876 SD_Lyso_106 CD2_Lyso_114 1 2.789807e-03 7.747352e-06 ; 0.374912 2.511510e-01 1.809220e-01 1.890475e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 877 SD_Lyso_106 CE1_Lyso_114 1 1.630871e-03 2.299516e-06 ; 0.334865 2.891631e-01 3.759736e-01 4.384850e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 878 SD_Lyso_106 CE2_Lyso_114 1 1.630871e-03 2.299516e-06 ; 0.334865 2.891631e-01 3.759736e-01 4.384850e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 879 SD_Lyso_106 CZ_Lyso_114 1 2.470263e-03 4.717612e-06 ; 0.352233 3.233732e-01 7.261903e-01 5.668700e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 880 - SD_Lyso_106 NH1_Lyso_137 1 0.000000e+00 1.546571e-06 ; 0.327930 -1.546571e-06 1.426075e-03 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1068 - SD_Lyso_106 NH2_Lyso_137 1 0.000000e+00 1.546571e-06 ; 0.327930 -1.546571e-06 1.426075e-03 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1069 - SD_Lyso_106 N_Lyso_138 1 0.000000e+00 2.349051e-06 ; 0.339553 -2.349051e-06 4.758750e-05 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1072 SD_Lyso_106 CA_Lyso_138 1 1.133424e-02 1.133793e-04 ; 0.464184 2.832637e-01 3.356265e-01 2.373250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 1073 SD_Lyso_106 CB_Lyso_138 1 3.325130e-03 8.417028e-06 ; 0.369169 3.283965e-01 7.998887e-01 2.497000e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 1074 SD_Lyso_106 CG_Lyso_138 1 2.435960e-03 4.685170e-06 ; 0.352649 3.166322e-01 6.378458e-01 2.499750e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1075 @@ -47997,16 +54026,31 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- SD_Lyso_106 NE1_Lyso_138 1 2.778077e-03 6.596726e-06 ; 0.365256 2.924827e-01 4.007735e-01 1.489750e-05 0.005541 0.001441 2.025676e-06 0.486313 True md_ensemble 828 1078 SD_Lyso_106 CE2_Lyso_138 1 4.092330e-03 1.727695e-05 ; 0.402022 2.423339e-01 1.526889e-01 3.812500e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1079 SD_Lyso_106 CE3_Lyso_138 1 2.908641e-03 1.402490e-05 ; 0.411025 1.508067e-01 2.623715e-02 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1080 - SD_Lyso_106 CZ3_Lyso_138 1 0.000000e+00 3.100127e-06 ; 0.347495 -3.100127e-06 4.888800e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1082 - SD_Lyso_106 CG_Lyso_141 1 0.000000e+00 1.180812e-05 ; 0.388462 -1.180812e-05 6.705000e-06 0.000000e+00 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 1109 SD_Lyso_106 CD_Lyso_141 1 1.166855e-03 4.461013e-06 ; 0.395430 7.630273e-02 6.255892e-03 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1110 SD_Lyso_106 OE1_Lyso_141 1 3.609049e-04 3.214758e-07 ; 0.310189 1.012925e-01 1.011878e-02 0.000000e+00 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 1111 SD_Lyso_106 NE2_Lyso_141 1 4.845294e-04 5.795771e-07 ; 0.325811 1.012673e-01 1.011387e-02 0.000000e+00 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 828 1112 CE_Lyso_106 C_Lyso_106 1 0.000000e+00 9.566598e-06 ; 0.381707 -9.566598e-06 1.230733e-01 2.594937e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 830 CE_Lyso_106 O_Lyso_106 1 0.000000e+00 6.284916e-06 ; 0.368574 -6.284916e-06 5.730304e-02 6.233050e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 831 - CE_Lyso_106 N_Lyso_107 1 0.000000e+00 4.865374e-06 ; 0.360794 -4.865374e-06 1.716750e-05 6.305751e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 832 - CE_Lyso_106 O_Lyso_107 1 0.000000e+00 3.317363e-06 ; 0.349462 -3.317363e-06 5.000500e-04 4.308389e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 835 - CE_Lyso_106 C_Lyso_109 1 0.000000e+00 8.618890e-06 ; 0.378403 -8.618890e-06 1.389250e-05 3.041870e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 850 + CE_Lyso_106 N_Lyso_107 1 0.000000e+00 3.008109e-06 ; 0.346623 -3.008109e-06 1.716750e-05 6.305751e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 832 + CE_Lyso_106 CA_Lyso_107 1 0.000000e+00 8.148764e-06 ; 0.376638 -8.148764e-06 0.000000e+00 3.946384e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 833 + CE_Lyso_106 C_Lyso_107 1 0.000000e+00 2.757259e-06 ; 0.344117 -2.757259e-06 0.000000e+00 1.879265e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 834 + CE_Lyso_106 O_Lyso_107 1 0.000000e+00 3.074080e-06 ; 0.347251 -3.074080e-06 5.000500e-04 4.308389e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 835 + CE_Lyso_106 N_Lyso_108 1 0.000000e+00 1.104362e-06 ; 0.318855 -1.104362e-06 0.000000e+00 5.765912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 836 + CE_Lyso_106 CA_Lyso_108 1 0.000000e+00 1.699334e-05 ; 0.400427 -1.699334e-05 0.000000e+00 3.105552e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 837 + CE_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.838606e-05 ; 0.403064 -1.838606e-05 0.000000e+00 2.699621e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 838 + CE_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.169877e-05 ; 0.388161 -1.169877e-05 0.000000e+00 2.652554e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 839 + CE_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.320282e-06 ; 0.357239 -4.320282e-06 0.000000e+00 1.694290e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 840 + CE_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.522956e-06 ; 0.341580 -2.522956e-06 0.000000e+00 1.060645e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 829 841 + CE_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.522956e-06 ; 0.341580 -2.522956e-06 0.000000e+00 1.060645e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 829 842 + CE_Lyso_106 C_Lyso_108 1 0.000000e+00 2.439379e-06 ; 0.340622 -2.439379e-06 0.000000e+00 1.069210e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 843 + CE_Lyso_106 O_Lyso_108 1 0.000000e+00 4.253581e-06 ; 0.356776 -4.253581e-06 0.000000e+00 1.796466e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 844 + CE_Lyso_106 N_Lyso_109 1 0.000000e+00 2.957612e-06 ; 0.346135 -2.957612e-06 0.000000e+00 2.404475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 845 + CE_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.120429e-05 ; 0.407883 -2.120429e-05 0.000000e+00 1.854866e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 846 + CE_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.151272e-05 ; 0.408374 -2.151272e-05 0.000000e+00 2.289093e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 847 + CE_Lyso_106 OG1_Lyso_109 1 0.000000e+00 4.412356e-06 ; 0.357868 -4.412356e-06 0.000000e+00 8.788310e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 829 848 + CE_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.638034e-05 ; 0.399203 -1.638034e-05 0.000000e+00 2.197559e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 849 + CE_Lyso_106 C_Lyso_109 1 0.000000e+00 5.265882e-06 ; 0.363181 -5.265882e-06 1.389250e-05 3.041870e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 850 + CE_Lyso_106 O_Lyso_109 1 0.000000e+00 1.628487e-06 ; 0.329343 -1.628487e-06 0.000000e+00 2.476442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 851 CE_Lyso_106 CA_Lyso_110 1 1.808982e-03 4.476095e-06 ; 0.367771 1.827719e-01 2.601374e-01 7.722952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 853 CE_Lyso_106 C_Lyso_110 1 1.682203e-03 2.926627e-06 ; 0.346802 2.417293e-01 2.180861e-01 2.082105e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 854 CE_Lyso_106 O_Lyso_110 1 8.834000e-04 9.035589e-07 ; 0.317419 2.159227e-01 1.346421e-01 2.112132e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 855 @@ -48015,21 +54059,15 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CE_Lyso_106 CB_Lyso_111 1 9.624834e-03 1.049490e-04 ; 0.470902 2.206725e-01 3.017701e-01 4.320385e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 858 CE_Lyso_106 CG1_Lyso_111 1 1.873690e-03 6.778781e-06 ; 0.391810 1.294743e-01 3.849784e-02 3.187300e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 859 CE_Lyso_106 CG2_Lyso_111 1 1.873690e-03 6.778781e-06 ; 0.391810 1.294743e-01 3.849784e-02 3.187300e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 860 - CE_Lyso_106 C_Lyso_111 1 0.000000e+00 5.680184e-06 ; 0.365480 -5.680184e-06 3.846250e-04 6.848250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 861 + CE_Lyso_106 CA_Lyso_112 1 0.000000e+00 2.714103e-05 ; 0.416360 -2.714103e-05 0.000000e+00 3.681075e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 864 + CE_Lyso_106 CB_Lyso_112 1 0.000000e+00 9.952639e-06 ; 0.382967 -9.952639e-06 0.000000e+00 4.047885e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 865 + CE_Lyso_106 CA_Lyso_113 1 0.000000e+00 1.175997e-05 ; 0.388330 -1.175997e-05 0.000000e+00 1.651445e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 869 CE_Lyso_106 CG_Lyso_114 1 2.551021e-03 1.899836e-05 ; 0.441910 8.563518e-02 7.486525e-03 1.963925e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 875 CE_Lyso_106 CD1_Lyso_114 1 4.068293e-03 1.618351e-05 ; 0.398055 2.556769e-01 1.973851e-01 4.830850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 876 CE_Lyso_106 CD2_Lyso_114 1 4.068293e-03 1.618351e-05 ; 0.398055 2.556769e-01 1.973851e-01 4.830850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 877 CE_Lyso_106 CE1_Lyso_114 1 2.062577e-03 3.430256e-06 ; 0.344207 3.100517e-01 5.619823e-01 7.702225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 878 CE_Lyso_106 CE2_Lyso_114 1 2.062577e-03 3.430256e-06 ; 0.344207 3.100517e-01 5.619823e-01 7.702225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 879 CE_Lyso_106 CZ_Lyso_114 1 2.647316e-03 5.383997e-06 ; 0.355945 3.254220e-01 7.553910e-01 9.047575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 880 - CE_Lyso_106 CG_Lyso_133 1 0.000000e+00 2.441594e-05 ; 0.412705 -2.441594e-05 1.195285e-03 2.549500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1036 - CE_Lyso_106 OG_Lyso_136 1 0.000000e+00 2.193251e-06 ; 0.337617 -2.193251e-06 9.988250e-04 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 829 1058 - CE_Lyso_106 CA_Lyso_137 1 0.000000e+00 3.294048e-05 ; 0.423134 -3.294048e-05 1.140525e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1062 - CE_Lyso_106 CB_Lyso_137 1 0.000000e+00 1.358341e-05 ; 0.393022 -1.358341e-05 4.463150e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1063 - CE_Lyso_106 CG_Lyso_137 1 0.000000e+00 1.418348e-05 ; 0.394441 -1.418348e-05 3.174200e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1064 - CE_Lyso_106 NE_Lyso_137 1 0.000000e+00 3.601514e-06 ; 0.351863 -3.601514e-06 1.858775e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 1066 - CE_Lyso_106 CZ_Lyso_137 1 0.000000e+00 4.761689e-06 ; 0.360147 -4.761689e-06 1.371647e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1067 - CE_Lyso_106 C_Lyso_137 1 0.000000e+00 7.031322e-06 ; 0.372037 -7.031322e-06 5.925500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1070 CE_Lyso_106 N_Lyso_138 1 2.845404e-03 1.775230e-05 ; 0.429060 1.140180e-01 1.292632e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 1072 CE_Lyso_106 CA_Lyso_138 1 1.314500e-02 1.332530e-04 ; 0.465214 3.241786e-01 7.375328e-01 2.476500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1073 CE_Lyso_106 CB_Lyso_138 1 2.217556e-03 3.622002e-06 ; 0.343172 3.394224e-01 9.889462e-01 2.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1074 @@ -48042,22 +54080,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CE_Lyso_106 CZ2_Lyso_138 1 3.843007e-03 1.190100e-05 ; 0.381785 3.102409e-01 5.640324e-01 7.496500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1081 CE_Lyso_106 CZ3_Lyso_138 1 4.012804e-03 1.636151e-05 ; 0.399695 2.460439e-01 1.639878e-01 2.826750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1082 CE_Lyso_106 CH2_Lyso_138 1 4.621177e-03 2.155473e-05 ; 0.408757 2.476867e-01 1.692545e-01 5.476250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1083 - CE_Lyso_106 CA_Lyso_141 1 0.000000e+00 4.317790e-05 ; 0.432785 -4.317790e-05 6.787500e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1107 CE_Lyso_106 CD_Lyso_141 1 1.354760e-03 3.791040e-06 ; 0.375390 1.210337e-01 1.479465e-02 2.150000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1110 CE_Lyso_106 OE1_Lyso_141 1 4.447773e-04 3.977716e-07 ; 0.310395 1.243344e-01 1.576481e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 1111 CE_Lyso_106 NE2_Lyso_141 1 9.960913e-04 1.881920e-06 ; 0.351601 1.318066e-01 1.820260e-02 2.499750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 829 1112 C_Lyso_106 O_Lyso_107 1 0.000000e+00 6.295112e-07 ; 0.304264 -6.295112e-07 9.999641e-01 8.849494e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 835 C_Lyso_106 N_Lyso_108 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.367448e-01 9.342428e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 836 C_Lyso_106 CA_Lyso_108 1 0.000000e+00 1.002515e-04 ; 0.464256 -1.002515e-04 3.038176e-01 6.447426e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 837 - C_Lyso_106 N_Lyso_109 1 0.000000e+00 1.087089e-06 ; 0.318436 -1.087089e-06 9.458500e-05 6.069115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 845 + C_Lyso_106 CB_Lyso_108 1 0.000000e+00 5.034120e-06 ; 0.361821 -5.034120e-06 0.000000e+00 1.412465e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 838 + C_Lyso_106 CG_Lyso_108 1 0.000000e+00 5.234283e-06 ; 0.362998 -5.234283e-06 0.000000e+00 9.512532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 839 + C_Lyso_106 CD_Lyso_108 1 0.000000e+00 2.891693e-06 ; 0.345485 -2.891693e-06 0.000000e+00 3.013980e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 840 + C_Lyso_106 C_Lyso_108 1 0.000000e+00 1.559099e-06 ; 0.328150 -1.559099e-06 0.000000e+00 4.693420e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 843 + C_Lyso_106 O_Lyso_108 1 0.000000e+00 5.128168e-07 ; 0.299109 -5.128168e-07 0.000000e+00 3.706635e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 844 + C_Lyso_106 N_Lyso_109 1 0.000000e+00 4.592764e-07 ; 0.296374 -4.592764e-07 9.458500e-05 6.069115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 845 C_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.871707e-05 ; 0.403664 -1.871707e-05 1.452580e-02 7.859752e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 846 C_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.363124e-05 ; 0.423866 -3.363124e-05 1.133538e-02 1.381266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 847 C_Lyso_106 OG1_Lyso_109 1 0.000000e+00 3.615916e-06 ; 0.351980 -3.615916e-06 9.664157e-03 7.492815e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 830 848 - C_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.633465e-06 ; 0.352122 -3.633465e-06 5.028800e-04 1.527380e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 830 849 + C_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.873052e-06 ; 0.345299 -2.873052e-06 5.028800e-04 1.527380e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 830 849 C_Lyso_106 N_Lyso_110 1 3.651789e-03 1.095275e-05 ; 0.379754 3.043885e-01 5.039595e-01 3.871900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 852 C_Lyso_106 CA_Lyso_110 1 3.550153e-03 9.511252e-06 ; 0.372676 3.312809e-01 9.443950e-01 1.609342e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 853 C_Lyso_106 C_Lyso_110 1 5.724810e-03 2.954989e-05 ; 0.415718 2.772722e-01 2.990787e-01 1.517125e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 854 - C_Lyso_106 O_Lyso_110 1 0.000000e+00 1.318491e-06 ; 0.323598 -1.318491e-06 2.949000e-05 1.320150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 855 C_Lyso_106 N_Lyso_111 1 4.138831e-03 1.814739e-05 ; 0.404566 2.359833e-01 1.351250e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 856 C_Lyso_106 CA_Lyso_111 1 9.566025e-03 1.335332e-04 ; 0.490693 1.713222e-01 3.893716e-02 5.079500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 857 C_Lyso_106 CB_Lyso_111 1 9.437605e-03 1.314367e-04 ; 0.490504 1.694131e-01 3.753275e-02 2.385500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 858 @@ -48068,15 +54109,18 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O_Lyso_107 1 0.000000e+00 1.476388e-06 ; 0.326663 -1.476388e-06 1.000000e+00 9.658793e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 835 O_Lyso_106 N_Lyso_108 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.958872e-02 4.573420e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 836 O_Lyso_106 CA_Lyso_108 1 0.000000e+00 6.287124e-05 ; 0.446551 -6.287124e-05 1.253473e-02 2.729666e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 837 - O_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 841 - O_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 842 - O_Lyso_106 C_Lyso_108 1 0.000000e+00 7.373859e-07 ; 0.308301 -7.373859e-07 1.173475e-04 2.313627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 843 - O_Lyso_106 O_Lyso_108 1 0.000000e+00 6.589060e-06 ; 0.370029 -6.589060e-06 9.721000e-05 1.277148e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 844 + O_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.477839e-06 ; 0.326690 -1.477839e-06 0.000000e+00 5.123756e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 831 838 + O_Lyso_106 CG_Lyso_108 1 0.000000e+00 3.328641e-06 ; 0.349560 -3.328641e-06 0.000000e+00 6.486508e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 831 839 + O_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.303919e-07 ; 0.294774 -4.303919e-07 0.000000e+00 6.167847e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 840 + O_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.512580e-06 ; 0.341463 -2.512580e-06 0.000000e+00 1.583846e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 831 841 + O_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.512580e-06 ; 0.341463 -2.512580e-06 0.000000e+00 1.583846e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 831 842 + O_Lyso_106 C_Lyso_108 1 0.000000e+00 4.204017e-07 ; 0.294197 -4.204017e-07 1.173475e-04 2.313627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 843 + O_Lyso_106 O_Lyso_108 1 0.000000e+00 5.352770e-06 ; 0.363676 -5.352770e-06 9.721000e-05 1.277148e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 844 O_Lyso_106 N_Lyso_109 1 0.000000e+00 1.896069e-06 ; 0.333545 -1.896069e-06 5.979592e-03 7.489592e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 845 O_Lyso_106 CA_Lyso_109 1 2.119898e-03 1.251364e-05 ; 0.425120 8.978134e-02 7.504845e-02 1.333649e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 846 O_Lyso_106 CB_Lyso_109 1 0.000000e+00 1.532162e-05 ; 0.396986 -1.532162e-05 4.998306e-02 2.125964e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 847 O_Lyso_106 OG1_Lyso_109 1 0.000000e+00 1.718400e-06 ; 0.330821 -1.718400e-06 4.545003e-02 1.365711e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 831 848 - O_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.284560e-06 ; 0.349172 -3.284560e-06 1.111685e-03 2.016824e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 831 849 + O_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.224934e-06 ; 0.348640 -3.224934e-06 1.111685e-03 2.016824e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 831 849 O_Lyso_106 C_Lyso_109 1 2.323216e-03 6.985360e-06 ; 0.379912 1.931658e-01 5.928035e-02 1.141397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 850 O_Lyso_106 O_Lyso_109 1 0.000000e+00 9.827568e-06 ; 0.382564 -9.827568e-06 2.361577e-03 1.352848e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 851 O_Lyso_106 N_Lyso_110 1 8.095458e-04 5.068465e-07 ; 0.292487 3.232559e-01 7.245529e-01 1.306147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 852 @@ -48085,7 +54129,6 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O_Lyso_110 1 4.177049e-03 2.365551e-05 ; 0.422192 1.843940e-01 7.054492e-02 2.029972e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 855 O_Lyso_106 N_Lyso_111 1 1.647703e-03 3.478874e-06 ; 0.358173 1.951009e-01 6.152938e-02 7.353000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 856 O_Lyso_106 CA_Lyso_111 1 2.430926e-03 1.971243e-05 ; 0.448224 7.494512e-02 6.094580e-03 1.305875e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 857 - O_Lyso_106 CB_Lyso_111 1 0.000000e+00 6.273896e-06 ; 0.368520 -6.273896e-06 5.106000e-05 5.137375e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 858 O_Lyso_106 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 862 O_Lyso_106 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 867 O_Lyso_106 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 871 @@ -48153,12 +54196,17 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 1283 O_Lyso_106 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 1284 N_Lyso_107 CA_Lyso_108 1 0.000000e+00 3.121646e-05 ; 0.421242 -3.121646e-05 9.999895e-01 9.998687e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 837 - N_Lyso_107 OG1_Lyso_109 1 0.000000e+00 1.265942e-06 ; 0.322504 -1.265942e-06 8.550000e-06 3.295022e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 832 848 + N_Lyso_107 CB_Lyso_108 1 0.000000e+00 3.174681e-06 ; 0.348184 -3.174681e-06 0.000000e+00 2.415308e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 838 + N_Lyso_107 CG_Lyso_108 1 0.000000e+00 2.922252e-06 ; 0.345788 -2.922252e-06 0.000000e+00 1.160528e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 839 + N_Lyso_107 C_Lyso_108 1 0.000000e+00 9.220495e-07 ; 0.314096 -9.220495e-07 0.000000e+00 5.567523e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 832 843 + N_Lyso_107 O_Lyso_108 1 0.000000e+00 2.221313e-07 ; 0.278966 -2.221313e-07 0.000000e+00 1.827225e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 832 844 + N_Lyso_107 N_Lyso_109 1 0.000000e+00 2.880165e-07 ; 0.285070 -2.880165e-07 0.000000e+00 7.354540e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 845 + N_Lyso_107 CA_Lyso_109 1 0.000000e+00 8.507700e-06 ; 0.377994 -8.507700e-06 0.000000e+00 3.224675e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 846 + N_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.192557e-06 ; 0.337608 -2.192557e-06 0.000000e+00 6.005730e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 847 + N_Lyso_107 OG1_Lyso_109 1 0.000000e+00 7.465594e-07 ; 0.308619 -7.465594e-07 8.550000e-06 3.295022e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 832 848 + N_Lyso_107 CG2_Lyso_109 1 0.000000e+00 1.181755e-06 ; 0.320659 -1.181755e-06 0.000000e+00 7.867125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 849 N_Lyso_107 N_Lyso_110 1 2.012981e-03 6.869861e-06 ; 0.388018 1.474590e-01 2.460028e-02 3.984800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 852 N_Lyso_107 CA_Lyso_110 1 6.671900e-03 3.778390e-05 ; 0.422192 2.945319e-01 4.168925e-01 1.221335e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 853 - N_Lyso_107 C_Lyso_110 1 0.000000e+00 1.575454e-06 ; 0.328436 -1.575454e-06 1.076035e-03 1.104925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 832 854 - N_Lyso_107 N_Lyso_111 1 0.000000e+00 9.832255e-07 ; 0.315782 -9.832255e-07 6.430775e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 856 - N_Lyso_107 CA_Lyso_111 1 0.000000e+00 1.055633e-05 ; 0.384851 -1.055633e-05 1.097325e-04 7.921000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 857 N_Lyso_107 CB_Lyso_111 1 4.901531e-03 5.267433e-05 ; 0.469762 1.140262e-01 1.292835e-02 2.587950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 858 N_Lyso_107 CG1_Lyso_111 1 5.448141e-03 2.992784e-05 ; 0.420053 2.479484e-01 1.701091e-01 6.379050e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 859 N_Lyso_107 CG2_Lyso_111 1 5.448141e-03 2.992784e-05 ; 0.420053 2.479484e-01 1.701091e-01 6.379050e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 860 @@ -48173,16 +54221,19 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_107 CA_Lyso_109 1 4.489261e-03 6.796208e-05 ; 0.497373 7.413497e-02 9.838381e-01 2.362543e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 846 CA_Lyso_107 CB_Lyso_109 1 0.000000e+00 4.985773e-05 ; 0.438004 -4.985773e-05 3.393218e-01 1.279435e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 847 CA_Lyso_107 OG1_Lyso_109 1 0.000000e+00 4.524208e-06 ; 0.358615 -4.524208e-06 6.897847e-02 3.944045e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 833 848 - CA_Lyso_107 CG2_Lyso_109 1 0.000000e+00 1.043376e-05 ; 0.384477 -1.043376e-05 9.522225e-04 7.276210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 849 + CA_Lyso_107 CG2_Lyso_109 1 0.000000e+00 9.704428e-06 ; 0.382162 -9.704428e-06 9.522225e-04 7.276210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 849 CA_Lyso_107 C_Lyso_109 1 5.154466e-03 5.205624e-05 ; 0.464924 1.275953e-01 8.885647e-02 7.627440e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 833 850 + CA_Lyso_107 O_Lyso_109 1 0.000000e+00 1.255239e-06 ; 0.322275 -1.255239e-06 0.000000e+00 1.435263e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 833 851 CA_Lyso_107 N_Lyso_110 1 3.891718e-03 1.680557e-05 ; 0.403539 2.253043e-01 9.134686e-01 1.196277e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 833 852 CA_Lyso_107 CA_Lyso_110 1 6.794014e-03 5.257072e-05 ; 0.444737 2.195073e-01 9.458479e-01 1.384857e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 833 853 CA_Lyso_107 C_Lyso_110 1 6.137527e-03 6.017181e-05 ; 0.462629 1.565070e-01 4.134306e-02 2.034595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 833 854 + CA_Lyso_107 O_Lyso_110 1 0.000000e+00 2.063024e-06 ; 0.335899 -2.063024e-06 0.000000e+00 1.680357e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 833 855 CA_Lyso_107 N_Lyso_111 1 6.792438e-03 5.119757e-05 ; 0.442796 2.252901e-01 1.099948e-01 3.718950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 833 856 CA_Lyso_107 CA_Lyso_111 1 2.014705e-02 4.744257e-04 ; 0.535377 2.138922e-01 8.833248e-02 1.327835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 857 CA_Lyso_107 CB_Lyso_111 1 2.162765e-02 4.401455e-04 ; 0.522514 2.656821e-01 3.915243e-01 2.357550e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 858 CA_Lyso_107 CG1_Lyso_111 1 1.164384e-02 1.318129e-04 ; 0.473853 2.571429e-01 4.838494e-01 3.433795e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 859 CA_Lyso_107 CG2_Lyso_111 1 1.164384e-02 1.318129e-04 ; 0.473853 2.571429e-01 4.838494e-01 3.433795e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 860 + CA_Lyso_107 CB_Lyso_112 1 0.000000e+00 1.249459e-05 ; 0.390295 -1.249459e-05 0.000000e+00 2.506455e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 865 C_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.301876e-05 ; 0.432651 -4.301876e-05 9.998962e-01 9.996043e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 834 839 C_Lyso_107 CD_Lyso_108 1 0.000000e+00 4.219941e-06 ; 0.356540 -4.219941e-06 2.624997e-01 1.754042e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 840 C_Lyso_107 OE1_Lyso_108 1 5.308312e-04 7.292851e-07 ; 0.333419 9.659522e-02 1.335189e-01 2.081130e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 834 841 @@ -48192,8 +54243,9 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- C_Lyso_107 CA_Lyso_109 1 0.000000e+00 5.323453e-06 ; 0.363510 -5.323453e-06 1.000000e+00 7.415048e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 834 846 C_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.371118e-05 ; 0.411699 -2.371118e-05 7.951802e-01 2.706235e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 834 847 C_Lyso_107 OG1_Lyso_109 1 0.000000e+00 3.132321e-06 ; 0.347794 -3.132321e-06 5.728284e-02 5.394815e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 834 848 - C_Lyso_107 CG2_Lyso_109 1 0.000000e+00 5.009552e-06 ; 0.361673 -5.009552e-06 6.176625e-04 1.350475e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 834 849 + C_Lyso_107 CG2_Lyso_109 1 0.000000e+00 4.397651e-06 ; 0.357768 -4.397651e-06 6.176625e-04 1.350475e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 834 849 C_Lyso_107 C_Lyso_109 1 3.280710e-03 1.547201e-05 ; 0.409509 1.739118e-01 9.533989e-01 3.356595e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 850 + C_Lyso_107 O_Lyso_109 1 0.000000e+00 5.699067e-07 ; 0.301752 -5.699067e-07 0.000000e+00 2.623502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 834 851 C_Lyso_107 N_Lyso_110 1 1.132057e-03 1.554309e-06 ; 0.333384 2.061289e-01 9.991572e-01 1.892432e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 834 852 C_Lyso_107 CA_Lyso_110 1 3.097817e-03 1.077639e-05 ; 0.389257 2.226273e-01 9.977074e-01 1.375666e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 834 853 C_Lyso_107 C_Lyso_110 1 7.083368e-03 4.014255e-05 ; 0.422241 3.124745e-01 5.888036e-01 7.190475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 854 @@ -48205,6 +54257,7 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 835 O_Lyso_107 CB_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999940e-01 9.999765e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 835 838 O_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.814168e-02 6.805908e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 835 839 + O_Lyso_107 CD_Lyso_108 1 0.000000e+00 7.237876e-07 ; 0.307823 -7.237876e-07 0.000000e+00 5.216562e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 840 O_Lyso_107 OE1_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 6.023421e-02 8.056792e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 835 841 O_Lyso_107 OE2_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 4.659032e-02 7.903539e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 835 842 O_Lyso_107 C_Lyso_108 1 0.000000e+00 4.043520e-07 ; 0.293245 -4.043520e-07 1.000000e+00 9.808225e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 843 @@ -48213,6 +54266,7 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 CA_Lyso_109 1 0.000000e+00 4.068543e-06 ; 0.355457 -4.068543e-06 9.982078e-01 4.253246e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 846 O_Lyso_107 CB_Lyso_109 1 0.000000e+00 3.076873e-05 ; 0.420735 -3.076873e-05 1.077296e-01 2.228779e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 847 O_Lyso_107 OG1_Lyso_109 1 0.000000e+00 6.715838e-07 ; 0.305909 -6.715838e-07 1.931467e-03 6.481357e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 835 848 + O_Lyso_107 CG2_Lyso_109 1 0.000000e+00 2.826139e-06 ; 0.344826 -2.826139e-06 0.000000e+00 1.484117e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 849 O_Lyso_107 C_Lyso_109 1 1.749313e-03 3.663085e-06 ; 0.357682 2.088469e-01 9.269098e-01 1.666133e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 850 O_Lyso_107 O_Lyso_109 1 2.424007e-03 1.587150e-05 ; 0.432528 9.255289e-02 3.409095e-01 5.743507e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 835 851 O_Lyso_107 N_Lyso_110 1 3.688869e-04 1.498415e-07 ; 0.272138 2.270359e-01 9.987152e-01 1.265054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 835 852 @@ -48224,9 +54278,8 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 CB_Lyso_111 1 1.608564e-03 2.032245e-06 ; 0.328793 3.183028e-01 1.000000e+00 2.187520e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 858 O_Lyso_107 CG1_Lyso_111 1 1.068393e-03 9.568150e-07 ; 0.310468 2.982456e-01 9.572473e-01 3.080307e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 859 O_Lyso_107 CG2_Lyso_111 1 1.068393e-03 9.568150e-07 ; 0.310468 2.982456e-01 9.572473e-01 3.080307e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 860 - O_Lyso_107 C_Lyso_111 1 0.000000e+00 9.892865e-07 ; 0.315944 -9.892865e-07 3.988575e-04 6.629750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 861 - O_Lyso_107 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 862 - O_Lyso_107 N_Lyso_112 1 0.000000e+00 8.840093e-07 ; 0.312995 -8.840093e-07 5.840000e-06 3.016250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 835 863 + O_Lyso_107 O_Lyso_111 1 0.000000e+00 3.028674e-06 ; 0.346820 -3.028674e-06 0.000000e+00 1.533862e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 835 862 + O_Lyso_107 CB_Lyso_112 1 0.000000e+00 1.563194e-06 ; 0.328222 -1.563194e-06 0.000000e+00 1.864127e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 865 O_Lyso_107 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 867 O_Lyso_107 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 871 O_Lyso_107 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 882 @@ -48298,8 +54351,9 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- N_Lyso_108 CA_Lyso_109 1 0.000000e+00 5.325697e-06 ; 0.363523 -5.325697e-06 1.000000e+00 9.999512e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 846 N_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.300033e-05 ; 0.391588 -1.300033e-05 9.021908e-01 3.428649e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 847 N_Lyso_108 OG1_Lyso_109 1 0.000000e+00 2.547198e-06 ; 0.341852 -2.547198e-06 1.968482e-02 4.160253e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 836 848 - N_Lyso_108 CG2_Lyso_109 1 0.000000e+00 2.601198e-06 ; 0.342450 -2.601198e-06 5.009900e-04 1.101028e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 836 849 + N_Lyso_108 CG2_Lyso_109 1 0.000000e+00 2.158294e-06 ; 0.337165 -2.158294e-06 5.009900e-04 1.101028e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 836 849 N_Lyso_108 C_Lyso_109 1 1.766191e-03 8.758954e-06 ; 0.412955 8.903547e-02 2.758891e-01 4.973563e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 836 850 + N_Lyso_108 O_Lyso_109 1 0.000000e+00 2.431087e-07 ; 0.281071 -2.431087e-07 0.000000e+00 1.945426e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 836 851 N_Lyso_108 N_Lyso_110 1 1.973822e-03 5.402268e-06 ; 0.374006 1.802935e-01 7.585468e-01 2.361973e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 836 852 N_Lyso_108 CA_Lyso_110 1 4.981045e-03 3.523153e-05 ; 0.438129 1.760554e-01 1.855341e-01 6.268065e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 836 853 N_Lyso_108 CA_Lyso_111 1 6.476392e-03 7.593898e-05 ; 0.476638 1.380834e-01 2.053944e-02 7.703250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 857 @@ -48316,12 +54370,14 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_108 N_Lyso_110 1 0.000000e+00 6.023770e-06 ; 0.367273 -6.023770e-06 9.999764e-01 5.846147e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 852 CA_Lyso_108 CA_Lyso_110 1 0.000000e+00 2.316206e-05 ; 0.410896 -2.316206e-05 9.997673e-01 3.623827e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 837 853 CA_Lyso_108 C_Lyso_110 1 9.466003e-03 1.277539e-04 ; 0.487942 1.753474e-01 6.398161e-01 2.191201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 837 854 + CA_Lyso_108 O_Lyso_110 1 0.000000e+00 2.624688e-06 ; 0.342707 -2.624688e-06 0.000000e+00 3.982857e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 837 855 CA_Lyso_108 N_Lyso_111 1 5.609144e-03 2.999030e-05 ; 0.418165 2.622723e-01 9.991145e-01 6.424112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 856 CA_Lyso_108 CA_Lyso_111 1 9.546909e-03 1.075954e-04 ; 0.473502 2.117737e-01 9.997467e-01 1.698647e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 857 CA_Lyso_108 CB_Lyso_111 1 4.213528e-03 2.671591e-05 ; 0.430217 1.661353e-01 1.000000e+00 4.088953e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 858 CA_Lyso_108 CG1_Lyso_111 1 2.335445e-03 8.357783e-06 ; 0.391099 1.631504e-01 9.348317e-01 4.048464e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 859 CA_Lyso_108 CG2_Lyso_111 1 2.335445e-03 8.357783e-06 ; 0.391099 1.631504e-01 9.348317e-01 4.048464e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 860 CA_Lyso_108 C_Lyso_111 1 1.503830e-02 2.216849e-04 ; 0.495172 2.550358e-01 1.949650e-01 8.106300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 837 861 + CA_Lyso_108 O_Lyso_111 1 0.000000e+00 4.409834e-06 ; 0.357851 -4.409834e-06 0.000000e+00 2.157690e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 837 862 CA_Lyso_108 N_Lyso_112 1 1.219892e-02 1.116044e-04 ; 0.457327 3.333507e-01 8.798969e-01 1.589050e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 863 CA_Lyso_108 CA_Lyso_112 1 2.551947e-02 6.431490e-04 ; 0.541469 2.531465e-01 9.623065e-01 7.375227e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 864 CA_Lyso_108 CB_Lyso_112 1 1.311520e-02 1.875144e-04 ; 0.492655 2.293272e-01 9.181913e-01 1.112890e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 865 @@ -48330,27 +54386,43 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CB_Lyso_108 OG1_Lyso_109 1 1.944846e-03 1.053278e-05 ; 0.419060 8.977755e-02 3.000356e-01 5.332174e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 838 848 CB_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.386506e-05 ; 0.393695 -1.386506e-05 4.151081e-01 1.358096e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 849 CB_Lyso_108 C_Lyso_109 1 0.000000e+00 7.691343e-05 ; 0.454116 -7.691343e-05 5.880060e-02 6.493629e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 850 - CB_Lyso_108 N_Lyso_110 1 0.000000e+00 6.188039e-06 ; 0.368097 -6.188039e-06 3.850750e-05 2.261582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 852 + CB_Lyso_108 O_Lyso_109 1 0.000000e+00 1.987282e-06 ; 0.334854 -1.987282e-06 0.000000e+00 2.556437e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 851 + CB_Lyso_108 N_Lyso_110 1 0.000000e+00 4.152829e-06 ; 0.356064 -4.152829e-06 3.850750e-05 2.261582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 852 + CB_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.388567e-05 ; 0.393744 -1.388567e-05 0.000000e+00 1.778469e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 838 853 + CB_Lyso_108 C_Lyso_110 1 0.000000e+00 3.401395e-06 ; 0.350191 -3.401395e-06 0.000000e+00 2.540439e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 854 + CB_Lyso_108 O_Lyso_110 1 0.000000e+00 2.362667e-06 ; 0.339717 -2.362667e-06 0.000000e+00 3.780279e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 855 + CB_Lyso_108 N_Lyso_111 1 0.000000e+00 4.239027e-06 ; 0.356675 -4.239027e-06 0.000000e+00 3.924182e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 856 CB_Lyso_108 CA_Lyso_111 1 0.000000e+00 6.469519e-05 ; 0.447616 -6.469519e-05 1.549924e-02 1.364033e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 857 CB_Lyso_108 CB_Lyso_111 1 9.519350e-03 1.791611e-04 ; 0.515750 1.264477e-01 3.253344e-01 2.855025e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 858 CB_Lyso_108 CG1_Lyso_111 1 0.000000e+00 5.622741e-05 ; 0.442414 -5.622741e-05 7.363820e-02 2.918544e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 859 CB_Lyso_108 CG2_Lyso_111 1 0.000000e+00 5.622741e-05 ; 0.442414 -5.622741e-05 7.363820e-02 2.918544e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 860 - CB_Lyso_108 CA_Lyso_112 1 0.000000e+00 2.253502e-05 ; 0.409957 -2.253502e-05 4.545700e-04 1.307851e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 864 + CB_Lyso_108 C_Lyso_111 1 0.000000e+00 6.359876e-06 ; 0.368939 -6.359876e-06 0.000000e+00 1.479977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 861 + CB_Lyso_108 O_Lyso_111 1 0.000000e+00 2.235747e-06 ; 0.338157 -2.235747e-06 0.000000e+00 2.943610e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 862 + CB_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.692521e-05 ; 0.400293 -1.692521e-05 4.545700e-04 1.307851e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 864 CB_Lyso_108 CB_Lyso_112 1 0.000000e+00 1.434869e-04 ; 0.478337 -1.434869e-04 3.279007e-02 1.719126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 865 + CB_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.592409e-05 ; 0.398264 -1.592409e-05 0.000000e+00 1.769797e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 838 869 CG_Lyso_108 O_Lyso_108 1 0.000000e+00 7.855106e-06 ; 0.375488 -7.855106e-06 9.667003e-01 9.685263e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 844 CG_Lyso_108 N_Lyso_109 1 0.000000e+00 2.745518e-06 ; 0.343995 -2.745518e-06 9.999870e-01 9.875503e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 845 CG_Lyso_108 CA_Lyso_109 1 0.000000e+00 2.752152e-05 ; 0.416843 -2.752152e-05 8.896017e-01 7.896936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 846 CG_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.927513e-05 ; 0.404653 -1.927513e-05 4.324967e-01 2.793941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 847 CG_Lyso_108 OG1_Lyso_109 1 0.000000e+00 3.232972e-06 ; 0.348712 -3.232972e-06 1.483675e-01 4.362463e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 839 848 CG_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.210289e-05 ; 0.389261 -1.210289e-05 1.900008e-01 6.288133e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 849 - CG_Lyso_108 C_Lyso_109 1 0.000000e+00 9.611332e-06 ; 0.381855 -9.611332e-06 5.794500e-05 2.889292e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 850 - CG_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.657756e-05 ; 0.399601 -1.657756e-05 9.886850e-04 1.466889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 857 + CG_Lyso_108 C_Lyso_109 1 0.000000e+00 6.500241e-06 ; 0.369610 -6.500241e-06 5.794500e-05 2.889292e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 850 + CG_Lyso_108 O_Lyso_109 1 0.000000e+00 3.671082e-06 ; 0.352425 -3.671082e-06 0.000000e+00 1.780731e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 851 + CG_Lyso_108 N_Lyso_110 1 0.000000e+00 6.261985e-06 ; 0.368462 -6.261985e-06 0.000000e+00 1.178005e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 852 + CG_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.863744e-05 ; 0.403520 -1.863744e-05 0.000000e+00 1.248544e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 839 853 + CG_Lyso_108 C_Lyso_110 1 0.000000e+00 4.011088e-06 ; 0.355036 -4.011088e-06 0.000000e+00 3.281072e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 854 + CG_Lyso_108 O_Lyso_110 1 0.000000e+00 3.391698e-06 ; 0.350108 -3.391698e-06 0.000000e+00 3.110309e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 855 + CG_Lyso_108 N_Lyso_111 1 0.000000e+00 4.356308e-06 ; 0.357487 -4.356308e-06 0.000000e+00 4.835042e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 856 + CG_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.474612e-05 ; 0.395722 -1.474612e-05 9.886850e-04 1.466889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 857 CG_Lyso_108 CB_Lyso_111 1 0.000000e+00 1.415739e-04 ; 0.477803 -1.415739e-04 4.020927e-02 1.869433e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 858 CG_Lyso_108 CG1_Lyso_111 1 0.000000e+00 5.381454e-05 ; 0.440800 -5.381454e-05 4.412105e-02 1.995166e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 859 CG_Lyso_108 CG2_Lyso_111 1 0.000000e+00 5.381454e-05 ; 0.440800 -5.381454e-05 4.412105e-02 1.995166e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 860 - CG_Lyso_108 N_Lyso_112 1 0.000000e+00 4.242950e-06 ; 0.356702 -4.242950e-06 5.253850e-04 7.039150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 863 + CG_Lyso_108 C_Lyso_111 1 0.000000e+00 6.553241e-06 ; 0.369861 -6.553241e-06 0.000000e+00 1.807162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 861 + CG_Lyso_108 O_Lyso_111 1 0.000000e+00 2.232851e-06 ; 0.338121 -2.232851e-06 0.000000e+00 2.916072e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 862 CG_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.196457e-04 ; 0.471149 -1.196457e-04 2.102278e-02 1.543440e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 864 CG_Lyso_108 CB_Lyso_112 1 4.409460e-03 4.608733e-05 ; 0.467591 1.054701e-01 1.440096e-01 1.892260e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 865 + CG_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.675235e-05 ; 0.399951 -1.675235e-05 0.000000e+00 2.513948e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 839 869 CD_Lyso_108 C_Lyso_108 1 0.000000e+00 7.182004e-07 ; 0.307624 -7.182004e-07 7.220525e-01 7.088921e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 843 CD_Lyso_108 O_Lyso_108 1 0.000000e+00 1.932006e-06 ; 0.334067 -1.932006e-06 3.695300e-02 1.116912e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 844 CD_Lyso_108 N_Lyso_109 1 0.000000e+00 1.626408e-07 ; 0.271812 -1.626408e-07 2.847345e-01 9.511453e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 845 @@ -48358,11 +54430,24 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CD_Lyso_108 CB_Lyso_109 1 2.320146e-03 1.117173e-05 ; 0.410930 1.204620e-01 1.177261e-01 1.159245e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 847 CD_Lyso_108 OG1_Lyso_109 1 5.715294e-04 5.361559e-07 ; 0.312878 1.523092e-01 6.019066e-02 3.211335e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 840 848 CD_Lyso_108 CG2_Lyso_109 1 1.298095e-03 3.550445e-06 ; 0.373964 1.186507e-01 9.137586e-02 9.316892e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 849 - CD_Lyso_108 CG1_Lyso_111 1 0.000000e+00 6.139317e-06 ; 0.367855 -6.139317e-06 9.100250e-05 1.061395e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 859 - CD_Lyso_108 CG2_Lyso_111 1 0.000000e+00 6.139317e-06 ; 0.367855 -6.139317e-06 9.100250e-05 1.061395e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 860 - CD_Lyso_108 N_Lyso_112 1 0.000000e+00 1.867559e-06 ; 0.333124 -1.867559e-06 3.030375e-04 7.670775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 863 - CD_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.014181e-05 ; 0.383569 -1.014181e-05 4.993000e-04 1.524132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 864 - CD_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.777975e-06 ; 0.360250 -4.777975e-06 7.050675e-04 2.204449e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 865 + CD_Lyso_108 C_Lyso_109 1 0.000000e+00 7.868794e-07 ; 0.309974 -7.868794e-07 0.000000e+00 6.909990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 850 + CD_Lyso_108 O_Lyso_109 1 0.000000e+00 4.743383e-07 ; 0.297172 -4.743383e-07 0.000000e+00 2.342112e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 851 + CD_Lyso_108 N_Lyso_110 1 0.000000e+00 8.223036e-07 ; 0.311114 -8.223036e-07 0.000000e+00 2.174827e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 852 + CD_Lyso_108 CA_Lyso_110 1 0.000000e+00 4.559536e-06 ; 0.358848 -4.559536e-06 0.000000e+00 4.083671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 840 853 + CD_Lyso_108 C_Lyso_110 1 0.000000e+00 8.663541e-07 ; 0.312470 -8.663541e-07 0.000000e+00 6.827960e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 854 + CD_Lyso_108 O_Lyso_110 1 0.000000e+00 5.632237e-07 ; 0.301456 -5.632237e-07 0.000000e+00 1.021587e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 855 + CD_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.556741e-05 ; 0.397513 -1.556741e-05 0.000000e+00 5.084640e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 857 + CD_Lyso_108 CB_Lyso_111 1 0.000000e+00 5.753618e-06 ; 0.365871 -5.753618e-06 0.000000e+00 8.156727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 858 + CD_Lyso_108 CG1_Lyso_111 1 0.000000e+00 3.528777e-06 ; 0.351265 -3.528777e-06 0.000000e+00 7.336087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 859 + CD_Lyso_108 CG2_Lyso_111 1 0.000000e+00 3.528777e-06 ; 0.351265 -3.528777e-06 0.000000e+00 7.336087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 860 + CD_Lyso_108 O_Lyso_111 1 0.000000e+00 8.774229e-07 ; 0.312800 -8.774229e-07 0.000000e+00 2.148220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 862 + CD_Lyso_108 CA_Lyso_112 1 0.000000e+00 8.027567e-06 ; 0.376168 -8.027567e-06 4.993000e-04 1.524132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 864 + CD_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.261682e-06 ; 0.356833 -4.261682e-06 7.050675e-04 2.204449e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 865 + CD_Lyso_108 CA_Lyso_113 1 0.000000e+00 7.096379e-06 ; 0.372323 -7.096379e-06 0.000000e+00 3.166977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 840 869 + CD_Lyso_108 CE1_Lyso_114 1 0.000000e+00 2.601923e-06 ; 0.342458 -2.601923e-06 0.000000e+00 1.453102e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 878 + CD_Lyso_108 CE2_Lyso_114 1 0.000000e+00 2.601923e-06 ; 0.342458 -2.601923e-06 0.000000e+00 1.453102e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 879 + CD_Lyso_108 CB_Lyso_115 1 0.000000e+00 1.316397e-05 ; 0.391997 -1.316397e-05 0.000000e+00 1.524175e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 885 + CD_Lyso_108 CG2_Lyso_115 1 0.000000e+00 4.907893e-06 ; 0.361056 -4.907893e-06 0.000000e+00 1.853170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 887 OE1_Lyso_108 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 841 841 OE1_Lyso_108 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 841 842 OE1_Lyso_108 C_Lyso_108 1 0.000000e+00 8.925657e-08 ; 0.258555 -8.925657e-08 6.850650e-02 3.586677e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 843 @@ -48372,14 +54457,22 @@ OE1_Lyso_108 CA_Lyso_109 1 6.127805e-04 1.047446e-06 ; 0.345784 8.962278e- OE1_Lyso_108 CB_Lyso_109 1 6.894779e-04 9.274174e-07 ; 0.332246 1.281461e-01 5.259372e-02 4.467045e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 847 OE1_Lyso_108 OG1_Lyso_109 1 1.213956e-04 2.648871e-08 ; 0.245363 1.390866e-01 3.593395e-02 2.472645e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 841 848 OE1_Lyso_108 CG2_Lyso_109 1 4.815887e-04 4.648655e-07 ; 0.314371 1.247284e-01 3.482542e-02 3.158965e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 849 -OE1_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 851 -OE1_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 855 -OE1_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 862 -OE1_Lyso_108 N_Lyso_112 1 0.000000e+00 4.697005e-07 ; 0.296928 -4.697005e-07 3.671100e-04 9.919775e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 841 863 -OE1_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.079870e-06 ; 0.362094 -5.079870e-06 4.999450e-04 1.094140e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 864 -OE1_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.599057e-06 ; 0.342427 -2.599057e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 865 -OE1_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 867 -OE1_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 871 +OE1_Lyso_108 C_Lyso_109 1 0.000000e+00 6.835392e-07 ; 0.306359 -6.835392e-07 0.000000e+00 1.654397e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 850 +OE1_Lyso_108 O_Lyso_109 1 0.000000e+00 3.642992e-06 ; 0.352199 -3.642992e-06 0.000000e+00 4.488639e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 851 +OE1_Lyso_108 N_Lyso_110 1 0.000000e+00 4.661880e-07 ; 0.296743 -4.661880e-07 0.000000e+00 5.330577e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 841 852 +OE1_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.934991e-06 ; 0.334110 -1.934991e-06 0.000000e+00 1.522748e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 841 853 +OE1_Lyso_108 C_Lyso_110 1 0.000000e+00 7.609216e-07 ; 0.309109 -7.609216e-07 0.000000e+00 3.524522e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 854 +OE1_Lyso_108 O_Lyso_110 1 0.000000e+00 5.855834e-06 ; 0.366409 -5.855834e-06 0.000000e+00 2.255729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 855 +OE1_Lyso_108 CA_Lyso_111 1 0.000000e+00 3.745120e-06 ; 0.353011 -3.745120e-06 0.000000e+00 3.035452e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 857 +OE1_Lyso_108 CB_Lyso_111 1 0.000000e+00 3.979790e-06 ; 0.354804 -3.979790e-06 0.000000e+00 4.792270e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 858 +OE1_Lyso_108 CG1_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 859 +OE1_Lyso_108 CG2_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 860 +OE1_Lyso_108 O_Lyso_111 1 0.000000e+00 4.361981e-06 ; 0.357525 -4.361981e-06 0.000000e+00 8.113860e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 862 +OE1_Lyso_108 CA_Lyso_112 1 0.000000e+00 3.144426e-06 ; 0.347906 -3.144426e-06 0.000000e+00 1.142692e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 864 +OE1_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.543150e-06 ; 0.341807 -2.543150e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 865 +OE1_Lyso_108 O_Lyso_112 1 0.000000e+00 2.841757e-06 ; 0.344984 -2.841757e-06 0.000000e+00 4.387198e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 867 +OE1_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.706415e-06 ; 0.330629 -1.706415e-06 0.000000e+00 1.944562e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 841 869 +OE1_Lyso_108 O_Lyso_113 1 0.000000e+00 2.519303e-06 ; 0.341539 -2.519303e-06 0.000000e+00 1.840382e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 871 OE1_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 882 OE1_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 889 OE1_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 894 @@ -48451,14 +54544,22 @@ OE2_Lyso_108 CA_Lyso_109 1 6.127805e-04 1.047446e-06 ; 0.345784 8.962278e- OE2_Lyso_108 CB_Lyso_109 1 6.894779e-04 9.274174e-07 ; 0.332246 1.281461e-01 5.259372e-02 4.467045e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 847 OE2_Lyso_108 OG1_Lyso_109 1 1.213956e-04 2.648871e-08 ; 0.245363 1.390866e-01 3.593395e-02 2.472645e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 842 848 OE2_Lyso_108 CG2_Lyso_109 1 4.815887e-04 4.648655e-07 ; 0.314371 1.247284e-01 3.482542e-02 3.158965e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 849 -OE2_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 851 -OE2_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 855 -OE2_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 862 -OE2_Lyso_108 N_Lyso_112 1 0.000000e+00 4.697005e-07 ; 0.296928 -4.697005e-07 3.671100e-04 9.919775e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 842 863 -OE2_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.079870e-06 ; 0.362094 -5.079870e-06 4.999450e-04 1.094140e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 864 -OE2_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.599057e-06 ; 0.342427 -2.599057e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 865 -OE2_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 867 -OE2_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 871 +OE2_Lyso_108 C_Lyso_109 1 0.000000e+00 6.835392e-07 ; 0.306359 -6.835392e-07 0.000000e+00 1.654397e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 842 850 +OE2_Lyso_108 O_Lyso_109 1 0.000000e+00 3.642992e-06 ; 0.352199 -3.642992e-06 0.000000e+00 4.488639e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 851 +OE2_Lyso_108 N_Lyso_110 1 0.000000e+00 4.661880e-07 ; 0.296743 -4.661880e-07 0.000000e+00 5.330577e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 842 852 +OE2_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.934991e-06 ; 0.334110 -1.934991e-06 0.000000e+00 1.522748e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 842 853 +OE2_Lyso_108 C_Lyso_110 1 0.000000e+00 7.609216e-07 ; 0.309109 -7.609216e-07 0.000000e+00 3.524522e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 842 854 +OE2_Lyso_108 O_Lyso_110 1 0.000000e+00 5.855834e-06 ; 0.366409 -5.855834e-06 0.000000e+00 2.255729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 855 +OE2_Lyso_108 CA_Lyso_111 1 0.000000e+00 3.745120e-06 ; 0.353011 -3.745120e-06 0.000000e+00 3.035452e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 857 +OE2_Lyso_108 CB_Lyso_111 1 0.000000e+00 3.979790e-06 ; 0.354804 -3.979790e-06 0.000000e+00 4.792270e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 858 +OE2_Lyso_108 CG1_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 859 +OE2_Lyso_108 CG2_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 860 +OE2_Lyso_108 O_Lyso_111 1 0.000000e+00 4.361981e-06 ; 0.357525 -4.361981e-06 0.000000e+00 8.113860e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 862 +OE2_Lyso_108 CA_Lyso_112 1 0.000000e+00 3.144426e-06 ; 0.347906 -3.144426e-06 0.000000e+00 1.142692e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 864 +OE2_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.543150e-06 ; 0.341807 -2.543150e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 865 +OE2_Lyso_108 O_Lyso_112 1 0.000000e+00 2.841757e-06 ; 0.344984 -2.841757e-06 0.000000e+00 4.387198e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 867 +OE2_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.706415e-06 ; 0.330629 -1.706415e-06 0.000000e+00 1.944562e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 842 869 +OE2_Lyso_108 O_Lyso_113 1 0.000000e+00 2.519303e-06 ; 0.341539 -2.519303e-06 0.000000e+00 1.840382e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 871 OE2_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 882 OE2_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 889 OE2_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 894 @@ -48528,12 +54629,14 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_108 N_Lyso_110 1 0.000000e+00 1.625222e-06 ; 0.329288 -1.625222e-06 9.999797e-01 9.902386e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 852 C_Lyso_108 CA_Lyso_110 1 0.000000e+00 3.587864e-06 ; 0.351752 -3.587864e-06 9.999653e-01 7.446686e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 843 853 C_Lyso_108 C_Lyso_110 1 2.880924e-03 1.360771e-05 ; 0.409615 1.524819e-01 9.680132e-01 5.147476e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 843 854 + C_Lyso_108 O_Lyso_110 1 0.000000e+00 6.142971e-07 ; 0.303644 -6.142971e-07 0.000000e+00 7.272810e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 843 855 C_Lyso_108 N_Lyso_111 1 1.526513e-03 2.784916e-06 ; 0.349557 2.091843e-01 9.991242e-01 1.784318e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 856 C_Lyso_108 CA_Lyso_111 1 4.135360e-03 2.138239e-05 ; 0.415838 1.999449e-01 9.994740e-01 2.132246e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 857 C_Lyso_108 CB_Lyso_111 1 3.232313e-03 1.581993e-05 ; 0.412049 1.651058e-01 9.980260e-01 4.162532e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 858 C_Lyso_108 CG1_Lyso_111 1 1.481199e-03 4.927197e-06 ; 0.386365 1.113185e-01 3.595712e-01 4.221820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 859 C_Lyso_108 CG2_Lyso_111 1 1.481199e-03 4.927197e-06 ; 0.386365 1.113185e-01 3.595712e-01 4.221820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 860 C_Lyso_108 C_Lyso_111 1 7.820273e-03 4.848584e-05 ; 0.428613 3.153327e-01 6.220937e-01 3.378875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 843 861 + C_Lyso_108 O_Lyso_111 1 0.000000e+00 8.407348e-07 ; 0.311689 -8.407348e-07 0.000000e+00 1.607010e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 843 862 C_Lyso_108 N_Lyso_112 1 3.043747e-03 6.817894e-06 ; 0.361721 3.397088e-01 9.944121e-01 1.690275e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 863 C_Lyso_108 CA_Lyso_112 1 8.769876e-03 5.921317e-05 ; 0.434748 3.247197e-01 9.959272e-01 1.925548e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 864 C_Lyso_108 CB_Lyso_112 1 3.468754e-03 1.051542e-05 ; 0.380431 2.860621e-01 9.960777e-01 4.052100e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 865 @@ -48557,8 +54660,7 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_108 N_Lyso_112 1 3.582297e-04 9.436920e-08 ; 0.253189 3.399641e-01 9.993094e-01 1.255140e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 844 863 O_Lyso_108 CA_Lyso_112 1 1.459227e-03 1.923074e-06 ; 0.331115 2.768152e-01 9.994800e-01 4.857772e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 844 864 O_Lyso_108 CB_Lyso_112 1 5.975232e-04 3.455208e-07 ; 0.288638 2.583303e-01 9.994740e-01 6.932860e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 844 865 - O_Lyso_108 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 867 - O_Lyso_108 N_Lyso_113 1 0.000000e+00 5.193044e-07 ; 0.299423 -5.193044e-07 8.425000e-04 1.403500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 844 868 + O_Lyso_108 O_Lyso_112 1 0.000000e+00 3.010582e-06 ; 0.346647 -3.010582e-06 0.000000e+00 1.474520e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 844 867 O_Lyso_108 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 871 O_Lyso_108 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 882 O_Lyso_108 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 889 @@ -48625,6 +54727,7 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_108 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 844 1284 N_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.376972e-06 ; 0.339888 -2.376972e-06 9.999973e-01 9.588704e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 845 853 N_Lyso_109 C_Lyso_110 1 2.434693e-03 1.219301e-05 ; 0.413629 1.215395e-01 3.284249e-01 3.167626e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 845 854 + N_Lyso_109 O_Lyso_110 1 0.000000e+00 2.558473e-07 ; 0.282270 -2.558473e-07 0.000000e+00 2.708004e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 845 855 N_Lyso_109 N_Lyso_111 1 3.058106e-03 1.030066e-05 ; 0.387170 2.269761e-01 5.107829e-01 6.477437e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 845 856 N_Lyso_109 CA_Lyso_111 1 1.154638e-02 1.247596e-04 ; 0.470188 2.671514e-01 3.726750e-01 2.181492e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 845 857 N_Lyso_109 CB_Lyso_111 1 5.985779e-03 6.607233e-05 ; 0.471864 1.355694e-01 7.951782e-02 5.854835e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 845 858 @@ -48641,46 +54744,91 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_109 CG1_Lyso_111 1 0.000000e+00 2.130131e-04 ; 0.494349 -2.130131e-04 1.545166e-02 7.436582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 859 CA_Lyso_109 CG2_Lyso_111 1 0.000000e+00 2.130131e-04 ; 0.494349 -2.130131e-04 1.545166e-02 7.436582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 860 CA_Lyso_109 C_Lyso_111 1 7.748949e-03 8.807804e-05 ; 0.474174 1.704347e-01 8.464274e-01 3.186192e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 861 + CA_Lyso_109 O_Lyso_111 1 0.000000e+00 2.665422e-06 ; 0.343147 -2.665422e-06 0.000000e+00 4.333602e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 862 CA_Lyso_109 N_Lyso_112 1 3.596401e-03 1.234186e-05 ; 0.388376 2.619967e-01 9.993555e-01 6.459830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 846 863 CA_Lyso_109 CA_Lyso_112 1 5.058758e-03 3.065228e-05 ; 0.426976 2.087205e-01 1.000000e+00 1.801892e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 846 864 CA_Lyso_109 CB_Lyso_112 1 1.736082e-03 3.458590e-06 ; 0.354722 2.178620e-01 9.996344e-01 1.510688e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 865 CA_Lyso_109 C_Lyso_112 1 1.440884e-02 1.584740e-04 ; 0.471579 3.275215e-01 7.865342e-01 8.631725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 866 - CA_Lyso_109 O_Lyso_112 1 0.000000e+00 4.805660e-06 ; 0.360423 -4.805660e-06 5.641250e-04 1.575855e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 867 + CA_Lyso_109 O_Lyso_112 1 0.000000e+00 4.210339e-06 ; 0.356473 -4.210339e-06 5.641250e-04 1.575855e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 867 CA_Lyso_109 N_Lyso_113 1 1.078917e-02 8.964937e-05 ; 0.450049 3.246152e-01 7.437546e-01 4.792950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 846 868 CA_Lyso_109 CA_Lyso_113 1 2.003408e-02 4.359587e-04 ; 0.528380 2.301618e-01 2.697464e-01 3.217360e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 846 869 + CA_Lyso_109 CZ_Lyso_114 1 0.000000e+00 1.319991e-05 ; 0.392086 -1.319991e-05 0.000000e+00 1.551885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 880 + CA_Lyso_109 CB_Lyso_115 1 0.000000e+00 6.605168e-05 ; 0.448391 -6.605168e-05 0.000000e+00 1.513997e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 846 885 CB_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.811067e-05 ; 0.417580 -2.811067e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 847 853 CB_Lyso_109 C_Lyso_110 1 0.000000e+00 3.911490e-05 ; 0.429235 -3.911490e-05 6.809335e-01 7.004811e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 854 + CB_Lyso_109 O_Lyso_110 1 0.000000e+00 4.914612e-06 ; 0.361097 -4.914612e-06 0.000000e+00 3.813284e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 855 CB_Lyso_109 N_Lyso_111 1 0.000000e+00 7.111438e-06 ; 0.372389 -7.111438e-06 2.774602e-03 1.862046e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 856 CB_Lyso_109 CA_Lyso_111 1 0.000000e+00 5.168333e-05 ; 0.439318 -5.168333e-05 4.734365e-03 1.977156e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 857 + CB_Lyso_109 CB_Lyso_111 1 0.000000e+00 6.989300e-05 ; 0.450508 -6.989300e-05 0.000000e+00 1.555534e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 858 + CB_Lyso_109 CG1_Lyso_111 1 0.000000e+00 3.429441e-05 ; 0.424556 -3.429441e-05 0.000000e+00 5.192425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 859 + CB_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.429441e-05 ; 0.424556 -3.429441e-05 0.000000e+00 5.192425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 860 + CB_Lyso_109 C_Lyso_111 1 0.000000e+00 9.214574e-06 ; 0.380516 -9.214574e-06 0.000000e+00 5.805913e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 861 + CB_Lyso_109 O_Lyso_111 1 0.000000e+00 5.486481e-06 ; 0.364425 -5.486481e-06 0.000000e+00 7.157930e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 862 CB_Lyso_109 N_Lyso_112 1 0.000000e+00 2.456208e-05 ; 0.412910 -2.456208e-05 3.685788e-02 1.083155e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 863 CB_Lyso_109 CA_Lyso_112 1 1.429429e-02 3.241114e-04 ; 0.532013 1.576053e-01 8.008589e-01 3.858803e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 864 CB_Lyso_109 CB_Lyso_112 1 5.751944e-03 4.687954e-05 ; 0.448602 1.764355e-01 9.043727e-01 3.033059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 865 CB_Lyso_109 C_Lyso_112 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 5.792562e-03 2.635985e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 866 + CB_Lyso_109 O_Lyso_112 1 0.000000e+00 4.754143e-06 ; 0.360100 -4.754143e-06 0.000000e+00 3.711317e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 867 CB_Lyso_109 N_Lyso_113 1 3.549883e-03 3.846289e-05 ; 0.470404 8.190799e-02 6.968387e-03 1.222860e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 868 CB_Lyso_109 CA_Lyso_113 1 0.000000e+00 3.337350e-05 ; 0.423594 -3.337350e-05 3.973445e-03 5.476230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 847 869 + CB_Lyso_109 CD1_Lyso_114 1 0.000000e+00 1.317705e-05 ; 0.392029 -1.317705e-05 0.000000e+00 1.534202e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 876 + CB_Lyso_109 CD2_Lyso_114 1 0.000000e+00 1.317705e-05 ; 0.392029 -1.317705e-05 0.000000e+00 1.534202e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 877 + CB_Lyso_109 CE1_Lyso_114 1 0.000000e+00 1.446097e-05 ; 0.395078 -1.446097e-05 0.000000e+00 2.920040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 878 + CB_Lyso_109 CE2_Lyso_114 1 0.000000e+00 1.446097e-05 ; 0.395078 -1.446097e-05 0.000000e+00 2.920040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 879 + CB_Lyso_109 CZ_Lyso_114 1 0.000000e+00 1.477348e-05 ; 0.395783 -1.477348e-05 0.000000e+00 3.415242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 880 + CB_Lyso_109 CB_Lyso_115 1 0.000000e+00 7.483968e-05 ; 0.453083 -7.483968e-05 0.000000e+00 3.639330e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 885 + CB_Lyso_109 CG2_Lyso_115 1 0.000000e+00 2.679907e-05 ; 0.415920 -2.679907e-05 0.000000e+00 3.349985e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 887 OG1_Lyso_109 O_Lyso_109 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.386802e-01 7.691734e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 851 OG1_Lyso_109 N_Lyso_110 1 0.000000e+00 9.866275e-07 ; 0.315873 -9.866275e-07 6.361996e-01 6.972142e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 852 OG1_Lyso_109 CA_Lyso_110 1 0.000000e+00 4.108833e-06 ; 0.355749 -4.108833e-06 3.934142e-01 3.478021e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 848 853 -OG1_Lyso_109 CA_Lyso_112 1 0.000000e+00 7.891520e-06 ; 0.375633 -7.891520e-06 1.070750e-05 1.175152e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 864 +OG1_Lyso_109 C_Lyso_110 1 0.000000e+00 8.595063e-07 ; 0.312263 -8.595063e-07 0.000000e+00 8.289048e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 848 854 +OG1_Lyso_109 O_Lyso_110 1 0.000000e+00 8.482633e-07 ; 0.311921 -8.482633e-07 0.000000e+00 1.056677e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 855 +OG1_Lyso_109 N_Lyso_111 1 0.000000e+00 6.499309e-07 ; 0.305074 -6.499309e-07 0.000000e+00 4.398872e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 856 +OG1_Lyso_109 CA_Lyso_111 1 0.000000e+00 4.635994e-06 ; 0.359345 -4.635994e-06 0.000000e+00 5.242194e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 857 +OG1_Lyso_109 CB_Lyso_111 1 0.000000e+00 8.136221e-06 ; 0.376590 -8.136221e-06 0.000000e+00 5.012337e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 858 +OG1_Lyso_109 CG1_Lyso_111 1 0.000000e+00 5.995862e-06 ; 0.367131 -5.995862e-06 0.000000e+00 3.872278e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 859 +OG1_Lyso_109 CG2_Lyso_111 1 0.000000e+00 5.995862e-06 ; 0.367131 -5.995862e-06 0.000000e+00 3.872278e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 860 +OG1_Lyso_109 C_Lyso_111 1 0.000000e+00 7.612933e-07 ; 0.309122 -7.612933e-07 0.000000e+00 1.554093e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 848 861 +OG1_Lyso_109 O_Lyso_111 1 0.000000e+00 1.519981e-06 ; 0.327456 -1.519981e-06 0.000000e+00 2.888740e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 862 +OG1_Lyso_109 N_Lyso_112 1 0.000000e+00 7.333981e-07 ; 0.308161 -7.333981e-07 0.000000e+00 2.893572e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 863 +OG1_Lyso_109 CA_Lyso_112 1 0.000000e+00 3.593928e-06 ; 0.351801 -3.593928e-06 1.070750e-05 1.175152e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 864 OG1_Lyso_109 CB_Lyso_112 1 0.000000e+00 3.662394e-06 ; 0.352355 -3.662394e-06 4.702742e-03 1.262954e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 865 +OG1_Lyso_109 O_Lyso_112 1 0.000000e+00 3.668194e-07 ; 0.290874 -3.668194e-07 0.000000e+00 1.532207e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 867 +OG1_Lyso_109 CA_Lyso_113 1 0.000000e+00 2.943237e-06 ; 0.345994 -2.943237e-06 0.000000e+00 2.097402e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 848 869 CG2_Lyso_109 O_Lyso_109 1 0.000000e+00 2.417128e-06 ; 0.340362 -2.417128e-06 9.947299e-01 9.168759e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 851 CG2_Lyso_109 N_Lyso_110 1 0.000000e+00 1.616709e-05 ; 0.398767 -1.616709e-05 9.815270e-01 9.567505e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 852 CG2_Lyso_109 CA_Lyso_110 1 0.000000e+00 3.347091e-05 ; 0.423697 -3.347091e-05 4.923913e-01 4.314912e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 849 853 +CG2_Lyso_109 C_Lyso_110 1 0.000000e+00 4.426993e-06 ; 0.357967 -4.426993e-06 0.000000e+00 1.710874e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 854 +CG2_Lyso_109 O_Lyso_110 1 0.000000e+00 3.425816e-06 ; 0.350400 -3.425816e-06 0.000000e+00 1.428030e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 855 +CG2_Lyso_109 N_Lyso_111 1 0.000000e+00 3.100337e-06 ; 0.347497 -3.100337e-06 0.000000e+00 4.819276e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 856 +CG2_Lyso_109 CA_Lyso_111 1 0.000000e+00 2.238791e-05 ; 0.409733 -2.238791e-05 0.000000e+00 6.722663e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 857 +CG2_Lyso_109 CB_Lyso_111 1 0.000000e+00 3.155710e-05 ; 0.421623 -3.155710e-05 0.000000e+00 6.221289e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 858 +CG2_Lyso_109 CG1_Lyso_111 1 0.000000e+00 1.494473e-05 ; 0.396163 -1.494473e-05 0.000000e+00 2.413474e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 859 +CG2_Lyso_109 CG2_Lyso_111 1 0.000000e+00 1.494473e-05 ; 0.396163 -1.494473e-05 0.000000e+00 2.413474e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 860 +CG2_Lyso_109 C_Lyso_111 1 0.000000e+00 3.389820e-06 ; 0.350091 -3.389820e-06 0.000000e+00 2.490224e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 861 +CG2_Lyso_109 O_Lyso_111 1 0.000000e+00 4.595015e-06 ; 0.359079 -4.595015e-06 0.000000e+00 3.276552e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 862 +CG2_Lyso_109 N_Lyso_112 1 0.000000e+00 3.238277e-06 ; 0.348760 -3.238277e-06 0.000000e+00 4.696335e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 863 CG2_Lyso_109 CA_Lyso_112 1 6.212246e-03 1.056896e-04 ; 0.507143 9.128617e-02 1.225823e-01 2.116176e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 864 CG2_Lyso_109 CB_Lyso_112 1 3.941632e-03 2.328158e-05 ; 0.425164 1.668321e-01 4.409411e-01 1.778973e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 865 -CG2_Lyso_109 C_Lyso_112 1 0.000000e+00 5.297224e-06 ; 0.363360 -5.297224e-06 6.535450e-04 1.133137e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 866 +CG2_Lyso_109 O_Lyso_112 1 0.000000e+00 1.560467e-06 ; 0.328174 -1.560467e-06 0.000000e+00 1.842145e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 867 CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e-05 3.423147e-03 3.479440e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 849 869 +CG2_Lyso_109 CE1_Lyso_114 1 0.000000e+00 5.080184e-06 ; 0.362096 -5.080184e-06 0.000000e+00 2.352327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 878 +CG2_Lyso_109 CE2_Lyso_114 1 0.000000e+00 5.080184e-06 ; 0.362096 -5.080184e-06 0.000000e+00 2.352327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 879 +CG2_Lyso_109 CZ_Lyso_114 1 0.000000e+00 5.216866e-06 ; 0.362898 -5.216866e-06 0.000000e+00 2.842312e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 880 +CG2_Lyso_109 CB_Lyso_115 1 0.000000e+00 2.637440e-05 ; 0.415367 -2.637440e-05 0.000000e+00 2.979965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 885 +CG2_Lyso_109 CG2_Lyso_115 1 0.000000e+00 9.496107e-06 ; 0.381472 -9.496107e-06 0.000000e+00 2.859670e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 887 C_Lyso_109 O_Lyso_110 1 0.000000e+00 5.433242e-06 ; 0.364129 -5.433242e-06 9.997187e-01 8.768212e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 855 C_Lyso_109 CA_Lyso_111 1 0.000000e+00 5.402875e-06 ; 0.363959 -5.402875e-06 9.999973e-01 6.517252e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 857 C_Lyso_109 CB_Lyso_111 1 0.000000e+00 2.802298e-05 ; 0.417471 -2.802298e-05 7.233416e-01 2.246233e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 858 C_Lyso_109 CG1_Lyso_111 1 0.000000e+00 3.327428e-06 ; 0.349550 -3.327428e-06 1.704615e-03 5.790598e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 859 C_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.327428e-06 ; 0.349550 -3.327428e-06 1.704615e-03 5.790598e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 860 C_Lyso_109 C_Lyso_111 1 2.591208e-03 1.105480e-05 ; 0.402725 1.518426e-01 9.555890e-01 5.144302e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 850 861 + C_Lyso_109 O_Lyso_111 1 0.000000e+00 5.213433e-07 ; 0.299521 -5.213433e-07 0.000000e+00 4.244303e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 862 C_Lyso_109 N_Lyso_112 1 1.446772e-03 2.200277e-06 ; 0.339114 2.378281e-01 9.977631e-01 1.026845e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 850 863 C_Lyso_109 CA_Lyso_112 1 3.428925e-03 1.316152e-05 ; 0.395693 2.233315e-01 9.997212e-01 1.359890e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 864 C_Lyso_109 CB_Lyso_112 1 2.403902e-03 6.073292e-06 ; 0.369049 2.378754e-01 9.940312e-01 1.022074e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 865 C_Lyso_109 C_Lyso_112 1 6.824412e-03 3.573745e-05 ; 0.416719 3.257969e-01 7.608600e-01 4.579150e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 850 866 - C_Lyso_109 O_Lyso_112 1 0.000000e+00 1.231854e-06 ; 0.321771 -1.231854e-06 7.065250e-05 1.739397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 867 + C_Lyso_109 O_Lyso_112 1 0.000000e+00 8.507407e-07 ; 0.311997 -8.507407e-07 7.065250e-05 1.739397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 867 C_Lyso_109 N_Lyso_113 1 3.483871e-03 9.013827e-06 ; 0.370517 3.366316e-01 9.372399e-01 7.019525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 850 868 C_Lyso_109 CA_Lyso_113 1 9.379814e-03 7.654313e-05 ; 0.448696 2.873573e-01 6.570520e-01 2.607130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 850 869 O_Lyso_109 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 851 @@ -48689,6 +54837,8 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_109 N_Lyso_111 1 0.000000e+00 1.584479e-06 ; 0.328592 -1.584479e-06 9.938886e-01 4.604686e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 856 O_Lyso_109 CA_Lyso_111 1 0.000000e+00 3.216714e-06 ; 0.348565 -3.216714e-06 9.787422e-01 2.676925e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 851 857 O_Lyso_109 CB_Lyso_111 1 0.000000e+00 5.510201e-05 ; 0.441669 -5.510201e-05 8.287660e-03 7.876280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 851 858 + O_Lyso_109 CG1_Lyso_111 1 0.000000e+00 1.624665e-06 ; 0.329279 -1.624665e-06 0.000000e+00 3.443056e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 851 859 + O_Lyso_109 CG2_Lyso_111 1 0.000000e+00 1.624665e-06 ; 0.329279 -1.624665e-06 0.000000e+00 3.443056e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 851 860 O_Lyso_109 C_Lyso_111 1 1.397678e-03 2.844587e-06 ; 0.355988 1.716861e-01 8.012982e-01 2.944543e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 851 861 O_Lyso_109 O_Lyso_111 1 0.000000e+00 4.810439e-05 ; 0.436699 -4.810439e-05 4.377437e-01 1.591780e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 862 O_Lyso_109 N_Lyso_112 1 5.771083e-04 3.551443e-07 ; 0.291647 2.344498e-01 9.806989e-01 1.077074e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 863 @@ -48698,8 +54848,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_109 O_Lyso_112 1 3.297148e-03 1.473026e-05 ; 0.405831 1.845043e-01 6.494988e-01 1.865009e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 867 O_Lyso_109 N_Lyso_113 1 4.512447e-04 1.602161e-07 ; 0.266103 3.177298e-01 9.881494e-01 2.185562e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 868 O_Lyso_109 CA_Lyso_113 1 1.882212e-03 3.175577e-06 ; 0.345032 2.789038e-01 9.641799e-01 4.501595e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 851 869 - O_Lyso_109 C_Lyso_113 1 0.000000e+00 1.575911e-06 ; 0.328444 -1.575911e-06 3.847500e-06 6.866675e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 851 870 - O_Lyso_109 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 871 + O_Lyso_109 O_Lyso_113 1 0.000000e+00 3.202638e-06 ; 0.348438 -3.202638e-06 0.000000e+00 2.241565e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 871 O_Lyso_109 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 882 O_Lyso_109 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 889 O_Lyso_109 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 894 @@ -48768,6 +54917,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- N_Lyso_110 CG1_Lyso_111 1 0.000000e+00 1.929834e-06 ; 0.334036 -1.929834e-06 4.720885e-03 1.807926e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 859 N_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.929834e-06 ; 0.334036 -1.929834e-06 4.720885e-03 1.807926e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 860 N_Lyso_110 C_Lyso_111 1 2.246387e-03 1.069223e-05 ; 0.410139 1.179888e-01 5.396459e-01 5.572881e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 852 861 + N_Lyso_110 O_Lyso_111 1 0.000000e+00 2.243528e-07 ; 0.279197 -2.243528e-07 0.000000e+00 1.882559e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 852 862 N_Lyso_110 N_Lyso_112 1 2.766348e-03 8.199208e-06 ; 0.379004 2.333359e-01 7.877617e-01 8.839205e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 852 863 N_Lyso_110 CA_Lyso_112 1 1.029964e-02 9.874591e-05 ; 0.460910 2.685749e-01 7.649104e-01 4.356502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 852 864 N_Lyso_110 CB_Lyso_112 1 5.956087e-03 4.039710e-05 ; 0.435076 2.195391e-01 1.021602e-01 1.494857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 865 @@ -48776,22 +54926,24 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.833830e-05 ; 0.417860 -2.833830e-05 9.441768e-01 8.175002e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 859 CA_Lyso_110 CG2_Lyso_111 1 0.000000e+00 2.833830e-05 ; 0.417860 -2.833830e-05 9.441768e-01 8.175002e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 860 CA_Lyso_110 C_Lyso_111 1 0.000000e+00 4.860271e-06 ; 0.360763 -4.860271e-06 9.999944e-01 9.999784e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 861 - CA_Lyso_110 O_Lyso_111 1 0.000000e+00 2.198412e-06 ; 0.337683 -2.198412e-06 8.120250e-04 4.901377e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 862 + CA_Lyso_110 O_Lyso_111 1 0.000000e+00 2.021730e-06 ; 0.335333 -2.021730e-06 8.120250e-04 4.901377e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 862 CA_Lyso_110 N_Lyso_112 1 0.000000e+00 3.867422e-06 ; 0.353958 -3.867422e-06 9.991484e-01 2.871389e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 863 CA_Lyso_110 CA_Lyso_112 1 3.845932e-03 5.256981e-05 ; 0.488978 7.034073e-02 9.966785e-01 2.574658e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 864 CA_Lyso_110 CB_Lyso_112 1 0.000000e+00 2.040393e-05 ; 0.406577 -2.040393e-05 9.315676e-02 4.689330e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 865 CA_Lyso_110 C_Lyso_112 1 4.091053e-03 4.196491e-05 ; 0.466132 9.970662e-02 8.629516e-02 1.266896e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 866 + CA_Lyso_110 O_Lyso_112 1 0.000000e+00 1.181195e-06 ; 0.320647 -1.181195e-06 0.000000e+00 1.976386e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 867 CA_Lyso_110 N_Lyso_113 1 4.024489e-03 1.881064e-05 ; 0.408898 2.152573e-01 8.588909e-01 1.364705e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 868 CA_Lyso_110 CA_Lyso_113 1 8.074968e-03 8.033328e-05 ; 0.463759 2.029206e-01 8.133042e-01 1.638519e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 853 869 CA_Lyso_110 C_Lyso_113 1 0.000000e+00 6.874471e-06 ; 0.371338 -6.874471e-06 1.540155e-03 2.691742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 870 - CA_Lyso_110 N_Lyso_114 1 0.000000e+00 3.838823e-06 ; 0.353739 -3.838823e-06 1.078552e-03 5.784400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 872 - CA_Lyso_110 CA_Lyso_114 1 0.000000e+00 3.708321e-05 ; 0.427331 -3.708321e-05 5.446200e-04 1.609657e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 873 - CA_Lyso_110 CB_Lyso_114 1 0.000000e+00 1.956743e-05 ; 0.405161 -1.956743e-05 2.505050e-04 1.375845e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 853 874 + CA_Lyso_110 O_Lyso_113 1 0.000000e+00 2.241586e-06 ; 0.338231 -2.241586e-06 0.000000e+00 2.999928e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 871 + CA_Lyso_110 CA_Lyso_114 1 0.000000e+00 3.235225e-05 ; 0.422499 -3.235225e-05 5.446200e-04 1.609657e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 873 CA_Lyso_110 CD1_Lyso_114 1 3.966820e-03 2.590977e-05 ; 0.432351 1.518314e-01 2.675963e-02 1.106085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 876 CA_Lyso_110 CD2_Lyso_114 1 3.966820e-03 2.590977e-05 ; 0.432351 1.518314e-01 2.675963e-02 1.106085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 877 CA_Lyso_110 CE1_Lyso_114 1 5.317727e-03 3.833264e-05 ; 0.439515 1.844265e-01 8.755979e-02 2.518010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 878 CA_Lyso_110 CE2_Lyso_114 1 5.317727e-03 3.833264e-05 ; 0.439515 1.844265e-01 8.755979e-02 2.518010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 879 CA_Lyso_110 CZ_Lyso_114 1 3.264656e-03 2.489429e-05 ; 0.443653 1.070324e-01 2.012437e-02 2.565995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 880 + CA_Lyso_110 CB_Lyso_115 1 0.000000e+00 3.506551e-05 ; 0.425344 -3.506551e-05 0.000000e+00 2.812302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 885 + CA_Lyso_110 CG2_Lyso_115 1 0.000000e+00 1.276019e-05 ; 0.390980 -1.276019e-05 0.000000e+00 2.914535e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 887 C_Lyso_110 CG1_Lyso_111 1 0.000000e+00 1.482261e-05 ; 0.395892 -1.482261e-05 9.999932e-01 9.967856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 859 C_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.482261e-05 ; 0.395892 -1.482261e-05 9.999932e-01 9.967856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 860 C_Lyso_110 O_Lyso_111 1 0.000000e+00 4.483395e-06 ; 0.358344 -4.483395e-06 9.996397e-01 9.338147e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 862 @@ -48799,9 +54951,11 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- C_Lyso_110 CA_Lyso_112 1 0.000000e+00 5.825637e-06 ; 0.366251 -5.825637e-06 1.000000e+00 8.887731e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 854 864 C_Lyso_110 CB_Lyso_112 1 0.000000e+00 9.833313e-06 ; 0.382582 -9.833313e-06 2.694298e-01 2.096136e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 865 C_Lyso_110 C_Lyso_112 1 3.022684e-03 1.515315e-05 ; 0.413700 1.507380e-01 7.748884e-01 4.261142e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 866 + C_Lyso_110 O_Lyso_112 1 0.000000e+00 5.590725e-07 ; 0.301270 -5.590725e-07 0.000000e+00 3.284462e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 867 C_Lyso_110 N_Lyso_113 1 1.150684e-03 1.709848e-06 ; 0.337806 1.935953e-01 9.740597e-01 2.348092e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 854 868 C_Lyso_110 CA_Lyso_113 1 3.723611e-03 1.657229e-05 ; 0.405574 2.091636e-01 9.292981e-01 1.660278e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 854 869 C_Lyso_110 C_Lyso_113 1 4.660749e-03 2.897899e-05 ; 0.428816 1.873994e-01 5.305431e-02 8.072475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 870 + C_Lyso_110 O_Lyso_113 1 0.000000e+00 8.433027e-07 ; 0.311768 -8.433027e-07 0.000000e+00 1.639992e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 871 C_Lyso_110 N_Lyso_114 1 2.666242e-03 9.523745e-06 ; 0.390977 1.866085e-01 5.225303e-02 1.064325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 854 872 C_Lyso_110 CA_Lyso_114 1 6.497155e-03 7.232685e-05 ; 0.472530 1.459106e-01 2.387813e-02 4.288375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 854 873 C_Lyso_110 CB_Lyso_114 1 3.841759e-03 2.653182e-05 ; 0.436388 1.390699e-01 2.093306e-02 8.176025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 854 874 @@ -48811,6 +54965,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- C_Lyso_110 CE1_Lyso_114 1 2.935363e-03 7.571145e-06 ; 0.370325 2.845130e-01 3.437929e-01 1.169890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 878 C_Lyso_110 CE2_Lyso_114 1 2.935363e-03 7.571145e-06 ; 0.370325 2.845130e-01 3.437929e-01 1.169890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 879 C_Lyso_110 CZ_Lyso_114 1 3.290418e-03 1.186994e-05 ; 0.391621 2.280308e-01 1.159516e-01 1.183150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 880 + C_Lyso_110 CG2_Lyso_115 1 0.000000e+00 4.830960e-06 ; 0.360581 -4.830960e-06 0.000000e+00 1.665952e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 887 O_Lyso_110 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 855 O_Lyso_110 CB_Lyso_111 1 0.000000e+00 2.550234e-05 ; 0.414205 -2.550234e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 855 858 O_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.599884e-05 ; 0.414871 -2.599884e-05 3.908474e-01 4.170169e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 855 859 @@ -48835,7 +54990,9 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_110 CE1_Lyso_114 1 7.627526e-04 4.992175e-07 ; 0.294658 2.913517e-01 5.542224e-01 2.036412e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 878 O_Lyso_110 CE2_Lyso_114 1 7.627526e-04 4.992175e-07 ; 0.294658 2.913517e-01 5.542224e-01 2.036412e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 879 O_Lyso_110 CZ_Lyso_114 1 1.650858e-03 2.438981e-06 ; 0.337481 2.793516e-01 3.663439e-01 1.695725e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 880 - O_Lyso_110 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 882 + O_Lyso_110 O_Lyso_114 1 0.000000e+00 3.029216e-06 ; 0.346825 -3.029216e-06 0.000000e+00 1.535675e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 855 882 + O_Lyso_110 CB_Lyso_115 1 0.000000e+00 4.242871e-06 ; 0.356702 -4.242871e-06 0.000000e+00 1.658712e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 855 885 + O_Lyso_110 CG2_Lyso_115 1 0.000000e+00 1.575428e-06 ; 0.328435 -1.575428e-06 0.000000e+00 1.966025e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 855 887 O_Lyso_110 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 889 O_Lyso_110 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 894 O_Lyso_110 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 897 @@ -48901,9 +55058,9 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- N_Lyso_111 CA_Lyso_112 1 0.000000e+00 4.290352e-06 ; 0.357032 -4.290352e-06 9.999992e-01 9.999800e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 856 864 N_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.920149e-06 ; 0.354358 -3.920149e-06 4.135532e-01 1.727021e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 856 865 N_Lyso_111 C_Lyso_112 1 1.757910e-03 8.839561e-06 ; 0.413910 8.739824e-02 2.061345e-01 3.835006e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 866 + N_Lyso_111 O_Lyso_112 1 0.000000e+00 2.260787e-07 ; 0.279375 -2.260787e-07 0.000000e+00 1.701526e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 856 867 N_Lyso_111 N_Lyso_113 1 2.279930e-03 6.605697e-06 ; 0.377572 1.967271e-01 7.465528e-01 1.694406e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 856 868 N_Lyso_111 CA_Lyso_113 1 5.356476e-03 4.077885e-05 ; 0.443533 1.758990e-01 8.498090e-02 2.879642e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 856 869 - N_Lyso_111 N_Lyso_114 1 0.000000e+00 9.606238e-07 ; 0.315171 -9.606238e-07 7.614350e-04 1.109000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 856 872 N_Lyso_111 CB_Lyso_114 1 2.230083e-03 1.623488e-05 ; 0.440238 7.658310e-02 6.289735e-03 2.970525e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 856 874 N_Lyso_111 CD1_Lyso_114 1 3.517767e-03 1.210061e-05 ; 0.388529 2.556623e-01 1.973297e-01 2.201825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 876 N_Lyso_111 CD2_Lyso_114 1 3.517767e-03 1.210061e-05 ; 0.388529 2.556623e-01 1.973297e-01 2.201825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 877 @@ -48916,6 +55073,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_111 N_Lyso_113 1 0.000000e+00 3.424752e-06 ; 0.350391 -3.424752e-06 1.000000e+00 4.687885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 868 CA_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.571980e-05 ; 0.397836 -1.571980e-05 9.999546e-01 2.777014e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 857 869 CA_Lyso_111 C_Lyso_113 1 1.086045e-02 1.490604e-04 ; 0.489312 1.978214e-01 4.594565e-01 1.021072e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 870 + CA_Lyso_111 O_Lyso_113 1 0.000000e+00 2.240783e-06 ; 0.338221 -2.240783e-06 0.000000e+00 2.579098e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 857 871 CA_Lyso_111 N_Lyso_114 1 7.302603e-03 4.749416e-05 ; 0.432043 2.807082e-01 9.779204e-01 4.409940e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 872 CA_Lyso_111 CA_Lyso_114 1 1.482115e-02 2.515989e-04 ; 0.506957 2.182706e-01 9.967926e-01 1.494596e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 873 CA_Lyso_111 CB_Lyso_114 1 7.668296e-03 6.988488e-05 ; 0.457033 2.103558e-01 9.969746e-01 1.740790e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 857 874 @@ -48926,20 +55084,22 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_111 CE2_Lyso_114 1 2.233991e-03 5.552112e-06 ; 0.368041 2.247214e-01 5.703757e-01 7.553885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 879 CA_Lyso_111 CZ_Lyso_114 1 8.240877e-03 7.715066e-05 ; 0.459086 2.200631e-01 3.624341e-01 5.250107e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 880 CA_Lyso_111 C_Lyso_114 1 6.187050e-03 7.148138e-05 ; 0.475465 1.338796e-01 1.894338e-02 8.341425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 881 + CA_Lyso_111 O_Lyso_114 1 0.000000e+00 4.497989e-06 ; 0.358441 -4.497989e-06 0.000000e+00 2.479107e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 857 882 CA_Lyso_111 N_Lyso_115 1 3.630541e-03 3.500905e-05 ; 0.461355 9.412444e-02 8.815050e-03 9.153750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 883 CA_Lyso_111 CA_Lyso_115 1 8.220586e-03 2.190287e-04 ; 0.546512 7.713376e-02 1.406117e-02 3.187255e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 884 CA_Lyso_111 CB_Lyso_115 1 0.000000e+00 2.064854e-04 ; 0.493069 -2.064854e-04 5.708477e-03 8.871222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 885 - CA_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.456565e-05 ; 0.395316 -1.456565e-05 7.603150e-04 1.103113e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 887 + CA_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.224617e-05 ; 0.389643 -1.224617e-05 7.603150e-04 1.103113e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 887 CA_Lyso_111 CG_Lyso_118 1 3.252591e-02 7.977947e-04 ; 0.539027 3.315186e-01 8.494177e-01 4.468250e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 907 CA_Lyso_111 CD1_Lyso_118 1 1.550075e-02 1.827717e-04 ; 0.477082 3.286524e-01 8.038376e-01 5.906975e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 908 CA_Lyso_111 CD2_Lyso_118 1 1.550075e-02 1.827717e-04 ; 0.477082 3.286524e-01 8.038376e-01 5.906975e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 909 - CA_Lyso_111 CD1_Lyso_133 1 0.000000e+00 3.820972e-05 ; 0.428398 -3.820972e-05 2.669250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 1037 - CA_Lyso_111 CD2_Lyso_133 1 0.000000e+00 3.820972e-05 ; 0.428398 -3.820972e-05 2.669250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 1038 CB_Lyso_111 CA_Lyso_112 1 0.000000e+00 5.032611e-05 ; 0.438345 -5.032611e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 864 CB_Lyso_111 CB_Lyso_112 1 0.000000e+00 2.196662e-05 ; 0.409085 -2.196662e-05 9.948474e-01 7.678967e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 865 CB_Lyso_111 C_Lyso_112 1 0.000000e+00 4.727963e-05 ; 0.436070 -4.727963e-05 6.194510e-01 7.603089e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 866 + CB_Lyso_111 O_Lyso_112 1 0.000000e+00 4.358458e-06 ; 0.357501 -4.358458e-06 0.000000e+00 3.243459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 867 CB_Lyso_111 N_Lyso_113 1 0.000000e+00 1.024631e-04 ; 0.465101 -1.024631e-04 4.729815e-02 2.323874e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 868 - CB_Lyso_111 CA_Lyso_113 1 0.000000e+00 5.215320e-05 ; 0.439650 -5.215320e-05 1.067500e-05 1.774621e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 869 + CB_Lyso_111 CA_Lyso_113 1 0.000000e+00 2.830154e-05 ; 0.417815 -2.830154e-05 1.067500e-05 1.774621e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 869 + CB_Lyso_111 C_Lyso_113 1 0.000000e+00 7.138390e-06 ; 0.372506 -7.138390e-06 0.000000e+00 2.713552e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 870 + CB_Lyso_111 O_Lyso_113 1 0.000000e+00 3.887248e-06 ; 0.354109 -3.887248e-06 0.000000e+00 3.904917e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 871 CB_Lyso_111 N_Lyso_114 1 0.000000e+00 1.481587e-06 ; 0.326759 -1.481587e-06 3.302720e-03 5.937542e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 872 CB_Lyso_111 CA_Lyso_114 1 0.000000e+00 1.265917e-04 ; 0.473370 -1.265917e-04 6.733881e-02 2.216987e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 873 CB_Lyso_111 CB_Lyso_114 1 1.068368e-02 1.984362e-04 ; 0.514616 1.438007e-01 3.611303e-01 2.269476e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 874 @@ -48949,21 +55109,32 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CB_Lyso_111 CE1_Lyso_114 1 5.095032e-03 3.664792e-05 ; 0.439357 1.770862e-01 3.558689e-01 1.178653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 878 CB_Lyso_111 CE2_Lyso_114 1 5.095032e-03 3.664792e-05 ; 0.439357 1.770862e-01 3.558689e-01 1.178653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 879 CB_Lyso_111 CZ_Lyso_114 1 0.000000e+00 9.264586e-05 ; 0.461214 -9.264586e-05 1.543587e-02 8.881667e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 880 - CB_Lyso_111 C_Lyso_114 1 0.000000e+00 1.959721e-05 ; 0.405213 -1.959721e-05 1.355100e-04 3.604812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 881 - CB_Lyso_111 N_Lyso_115 1 0.000000e+00 1.055043e-05 ; 0.384833 -1.055043e-05 1.102925e-04 7.582075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 883 + CB_Lyso_111 C_Lyso_114 1 0.000000e+00 1.488124e-05 ; 0.396023 -1.488124e-05 1.355100e-04 3.604812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 881 + CB_Lyso_111 O_Lyso_114 1 0.000000e+00 2.854275e-06 ; 0.345110 -2.854275e-06 0.000000e+00 5.809117e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 882 CB_Lyso_111 CA_Lyso_115 1 0.000000e+00 2.175975e-05 ; 0.408763 -2.175975e-05 3.363852e-03 1.219186e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 884 CB_Lyso_111 CB_Lyso_115 1 0.000000e+00 3.825228e-05 ; 0.428438 -3.825228e-05 1.647185e-03 2.249442e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 885 - CB_Lyso_111 OG1_Lyso_115 1 0.000000e+00 4.332621e-06 ; 0.357324 -4.332621e-06 1.194555e-03 8.221070e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 858 886 + CB_Lyso_111 OG1_Lyso_115 1 0.000000e+00 4.168256e-06 ; 0.356175 -4.168256e-06 1.194555e-03 8.221070e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 858 886 + CB_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.208430e-05 ; 0.409267 -2.208430e-05 0.000000e+00 2.303890e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 887 + CB_Lyso_111 CA_Lyso_116 1 0.000000e+00 7.040644e-05 ; 0.450783 -7.040644e-05 0.000000e+00 2.338150e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 891 + CB_Lyso_111 CB_Lyso_116 1 0.000000e+00 3.466187e-05 ; 0.424934 -3.466187e-05 0.000000e+00 2.588285e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 892 + CB_Lyso_111 CG_Lyso_116 1 0.000000e+00 1.423826e-05 ; 0.394568 -1.423826e-05 0.000000e+00 2.611592e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 893 + CB_Lyso_111 OD1_Lyso_116 1 0.000000e+00 4.488722e-06 ; 0.358380 -4.488722e-06 0.000000e+00 2.443180e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 894 + CB_Lyso_111 ND2_Lyso_116 1 0.000000e+00 1.552763e-05 ; 0.397428 -1.552763e-05 0.000000e+00 5.002320e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 858 895 + CB_Lyso_111 CB_Lyso_117 1 0.000000e+00 3.339052e-05 ; 0.423612 -3.339052e-05 0.000000e+00 1.992802e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 900 CB_Lyso_111 CG_Lyso_118 1 3.152694e-02 7.705583e-04 ; 0.538709 3.224766e-01 7.137690e-01 1.096977e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 907 CB_Lyso_111 CD1_Lyso_118 1 9.120113e-03 6.744720e-05 ; 0.441395 3.083021e-01 5.433773e-01 1.419720e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 908 CB_Lyso_111 CD2_Lyso_118 1 9.120113e-03 6.744720e-05 ; 0.441395 3.083021e-01 5.433773e-01 1.419720e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 909 - CB_Lyso_111 CD1_Lyso_133 1 0.000000e+00 2.977996e-05 ; 0.419592 -2.977996e-05 2.725275e-04 5.001000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 1037 - CB_Lyso_111 CD2_Lyso_133 1 0.000000e+00 2.977996e-05 ; 0.419592 -2.977996e-05 2.725275e-04 5.001000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 1038 CG1_Lyso_111 O_Lyso_111 1 0.000000e+00 2.682062e-06 ; 0.343325 -2.682062e-06 9.990230e-01 9.301974e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 862 CG1_Lyso_111 N_Lyso_112 1 0.000000e+00 5.922826e-06 ; 0.366756 -5.922826e-06 9.972060e-01 9.827394e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 863 CG1_Lyso_111 CA_Lyso_112 1 0.000000e+00 3.425724e-05 ; 0.424518 -3.425724e-05 9.316245e-01 7.717931e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 864 CG1_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.069059e-05 ; 0.420646 -3.069059e-05 8.774134e-02 1.261906e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 865 -CG1_Lyso_111 C_Lyso_112 1 0.000000e+00 6.822144e-06 ; 0.371102 -6.822144e-06 1.162750e-04 3.537314e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 866 +CG1_Lyso_111 C_Lyso_112 1 0.000000e+00 4.307954e-06 ; 0.357154 -4.307954e-06 0.000000e+00 1.730382e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 866 +CG1_Lyso_111 O_Lyso_112 1 0.000000e+00 2.351091e-06 ; 0.339578 -2.351091e-06 0.000000e+00 1.036043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 867 +CG1_Lyso_111 N_Lyso_113 1 0.000000e+00 3.944741e-06 ; 0.354542 -3.944741e-06 0.000000e+00 7.405587e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 868 +CG1_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.246328e-05 ; 0.390214 -1.246328e-05 0.000000e+00 6.941023e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 869 +CG1_Lyso_111 C_Lyso_113 1 0.000000e+00 2.782125e-06 ; 0.344375 -2.782125e-06 0.000000e+00 1.808861e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 870 +CG1_Lyso_111 O_Lyso_113 1 0.000000e+00 3.607477e-06 ; 0.351912 -3.607477e-06 0.000000e+00 2.070774e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 871 +CG1_Lyso_111 N_Lyso_114 1 0.000000e+00 1.671446e-06 ; 0.330059 -1.671446e-06 0.000000e+00 9.058525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 872 CG1_Lyso_111 CA_Lyso_114 1 0.000000e+00 9.781442e-06 ; 0.382414 -9.781442e-06 5.300355e-03 1.306579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 873 CG1_Lyso_111 CB_Lyso_114 1 6.131375e-03 6.944564e-05 ; 0.473894 1.353352e-01 2.561910e-01 1.894835e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 874 CG1_Lyso_111 CG_Lyso_114 1 2.697480e-03 2.232805e-05 ; 0.449761 8.147150e-02 3.524742e-02 7.349745e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 875 @@ -48971,19 +55142,33 @@ CG1_Lyso_111 CD1_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e- CG1_Lyso_111 CD2_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e-01 3.422086e-01 1.043716e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 877 CG1_Lyso_111 CE1_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 878 CG1_Lyso_111 CE2_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 879 -CG1_Lyso_111 CZ_Lyso_114 1 0.000000e+00 6.020032e-06 ; 0.367254 -6.020032e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 880 -CG1_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.335489e-05 ; 0.392467 -1.335489e-05 5.081650e-04 2.395100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 906 +CG1_Lyso_111 CZ_Lyso_114 1 0.000000e+00 4.621300e-06 ; 0.359250 -4.621300e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 880 +CG1_Lyso_111 C_Lyso_114 1 0.000000e+00 5.265736e-06 ; 0.363180 -5.265736e-06 0.000000e+00 3.041255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 881 +CG1_Lyso_111 O_Lyso_114 1 0.000000e+00 1.742305e-06 ; 0.331203 -1.742305e-06 0.000000e+00 4.063085e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 882 +CG1_Lyso_111 CA_Lyso_115 1 0.000000e+00 1.318100e-05 ; 0.392039 -1.318100e-05 0.000000e+00 9.122853e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 884 +CG1_Lyso_111 CB_Lyso_115 1 0.000000e+00 1.861928e-05 ; 0.403488 -1.861928e-05 0.000000e+00 2.125923e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 885 +CG1_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.638382e-06 ; 0.352162 -3.638382e-06 0.000000e+00 6.004710e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 859 886 +CG1_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.331337e-05 ; 0.392365 -1.331337e-05 0.000000e+00 1.466947e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 887 +CG1_Lyso_111 CA_Lyso_116 1 0.000000e+00 2.401747e-05 ; 0.412139 -2.401747e-05 0.000000e+00 1.556295e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 891 +CG1_Lyso_111 CB_Lyso_116 1 0.000000e+00 1.210782e-05 ; 0.389274 -1.210782e-05 0.000000e+00 2.012165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 892 +CG1_Lyso_111 CG_Lyso_116 1 0.000000e+00 5.005900e-06 ; 0.361651 -5.005900e-06 0.000000e+00 2.122450e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 893 +CG1_Lyso_111 OD1_Lyso_116 1 0.000000e+00 1.589736e-06 ; 0.328683 -1.589736e-06 0.000000e+00 2.092277e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 894 +CG1_Lyso_111 ND2_Lyso_116 1 0.000000e+00 5.429961e-06 ; 0.364110 -5.429961e-06 0.000000e+00 3.830932e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 859 895 +CG1_Lyso_111 CB_Lyso_117 1 0.000000e+00 1.170202e-05 ; 0.388170 -1.170202e-05 0.000000e+00 1.597982e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 900 CG1_Lyso_111 CG_Lyso_118 1 1.127947e-02 9.579261e-05 ; 0.451690 3.320360e-01 8.579158e-01 1.139947e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 907 CG1_Lyso_111 CD1_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 908 CG1_Lyso_111 CD2_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 909 -CG1_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.098297e-05 ; 0.420979 -3.098297e-05 1.956200e-04 2.547500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 1036 -CG1_Lyso_111 CD1_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 1037 -CG1_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 1038 CG2_Lyso_111 O_Lyso_111 1 0.000000e+00 2.682062e-06 ; 0.343325 -2.682062e-06 9.990230e-01 9.301974e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 862 CG2_Lyso_111 N_Lyso_112 1 0.000000e+00 5.922826e-06 ; 0.366756 -5.922826e-06 9.972060e-01 9.827394e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 863 CG2_Lyso_111 CA_Lyso_112 1 0.000000e+00 3.425724e-05 ; 0.424518 -3.425724e-05 9.316245e-01 7.717931e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 864 CG2_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.069059e-05 ; 0.420646 -3.069059e-05 8.774134e-02 1.261906e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 865 -CG2_Lyso_111 C_Lyso_112 1 0.000000e+00 6.822144e-06 ; 0.371102 -6.822144e-06 1.162750e-04 3.537314e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 866 +CG2_Lyso_111 C_Lyso_112 1 0.000000e+00 4.307954e-06 ; 0.357154 -4.307954e-06 0.000000e+00 1.730382e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 866 +CG2_Lyso_111 O_Lyso_112 1 0.000000e+00 2.351091e-06 ; 0.339578 -2.351091e-06 0.000000e+00 1.036043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 867 +CG2_Lyso_111 N_Lyso_113 1 0.000000e+00 3.944741e-06 ; 0.354542 -3.944741e-06 0.000000e+00 7.405587e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 868 +CG2_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.246328e-05 ; 0.390214 -1.246328e-05 0.000000e+00 6.941023e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 869 +CG2_Lyso_111 C_Lyso_113 1 0.000000e+00 2.782125e-06 ; 0.344375 -2.782125e-06 0.000000e+00 1.808861e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 870 +CG2_Lyso_111 O_Lyso_113 1 0.000000e+00 3.607477e-06 ; 0.351912 -3.607477e-06 0.000000e+00 2.070774e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 871 +CG2_Lyso_111 N_Lyso_114 1 0.000000e+00 1.671446e-06 ; 0.330059 -1.671446e-06 0.000000e+00 9.058525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 872 CG2_Lyso_111 CA_Lyso_114 1 0.000000e+00 9.781442e-06 ; 0.382414 -9.781442e-06 5.300355e-03 1.306579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 873 CG2_Lyso_111 CB_Lyso_114 1 6.131375e-03 6.944564e-05 ; 0.473894 1.353352e-01 2.561910e-01 1.894835e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 874 CG2_Lyso_111 CG_Lyso_114 1 2.697480e-03 2.232805e-05 ; 0.449761 8.147150e-02 3.524742e-02 7.349745e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 875 @@ -48991,18 +55176,27 @@ CG2_Lyso_111 CD1_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e- CG2_Lyso_111 CD2_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e-01 3.422086e-01 1.043716e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 877 CG2_Lyso_111 CE1_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 878 CG2_Lyso_111 CE2_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 879 -CG2_Lyso_111 CZ_Lyso_114 1 0.000000e+00 6.020032e-06 ; 0.367254 -6.020032e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 880 -CG2_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.335489e-05 ; 0.392467 -1.335489e-05 5.081650e-04 2.395100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 906 +CG2_Lyso_111 CZ_Lyso_114 1 0.000000e+00 4.621300e-06 ; 0.359250 -4.621300e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 880 +CG2_Lyso_111 C_Lyso_114 1 0.000000e+00 5.265736e-06 ; 0.363180 -5.265736e-06 0.000000e+00 3.041255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 881 +CG2_Lyso_111 O_Lyso_114 1 0.000000e+00 1.742305e-06 ; 0.331203 -1.742305e-06 0.000000e+00 4.063085e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 882 +CG2_Lyso_111 CA_Lyso_115 1 0.000000e+00 1.318100e-05 ; 0.392039 -1.318100e-05 0.000000e+00 9.122853e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 884 +CG2_Lyso_111 CB_Lyso_115 1 0.000000e+00 1.861928e-05 ; 0.403488 -1.861928e-05 0.000000e+00 2.125923e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 885 +CG2_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.638382e-06 ; 0.352162 -3.638382e-06 0.000000e+00 6.004710e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 860 886 +CG2_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.331337e-05 ; 0.392365 -1.331337e-05 0.000000e+00 1.466947e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 887 +CG2_Lyso_111 CA_Lyso_116 1 0.000000e+00 2.401747e-05 ; 0.412139 -2.401747e-05 0.000000e+00 1.556295e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 891 +CG2_Lyso_111 CB_Lyso_116 1 0.000000e+00 1.210782e-05 ; 0.389274 -1.210782e-05 0.000000e+00 2.012165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 892 +CG2_Lyso_111 CG_Lyso_116 1 0.000000e+00 5.005900e-06 ; 0.361651 -5.005900e-06 0.000000e+00 2.122450e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 893 +CG2_Lyso_111 OD1_Lyso_116 1 0.000000e+00 1.589736e-06 ; 0.328683 -1.589736e-06 0.000000e+00 2.092277e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 894 +CG2_Lyso_111 ND2_Lyso_116 1 0.000000e+00 5.429961e-06 ; 0.364110 -5.429961e-06 0.000000e+00 3.830932e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 860 895 +CG2_Lyso_111 CB_Lyso_117 1 0.000000e+00 1.170202e-05 ; 0.388170 -1.170202e-05 0.000000e+00 1.597982e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 900 CG2_Lyso_111 CG_Lyso_118 1 1.127947e-02 9.579261e-05 ; 0.451690 3.320360e-01 8.579158e-01 1.139947e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 907 CG2_Lyso_111 CD1_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 908 CG2_Lyso_111 CD2_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 909 -CG2_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.098297e-05 ; 0.420979 -3.098297e-05 1.956200e-04 2.547500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 1036 -CG2_Lyso_111 CD1_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 1037 -CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 1038 C_Lyso_111 O_Lyso_112 1 0.000000e+00 1.185540e-05 ; 0.388591 -1.185540e-05 9.956009e-01 8.428534e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 861 867 C_Lyso_111 N_Lyso_113 1 0.000000e+00 7.385368e-07 ; 0.308341 -7.385368e-07 1.000000e+00 9.169829e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 868 C_Lyso_111 CA_Lyso_113 1 0.000000e+00 2.285294e-06 ; 0.338775 -2.285294e-06 9.999779e-01 5.094396e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 869 C_Lyso_111 C_Lyso_113 1 3.676777e-03 1.807104e-05 ; 0.412337 1.870215e-01 9.693253e-01 2.651774e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 870 + C_Lyso_111 O_Lyso_113 1 0.000000e+00 5.482093e-07 ; 0.300778 -5.482093e-07 0.000000e+00 4.268980e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 861 871 C_Lyso_111 N_Lyso_114 1 1.687770e-03 2.992928e-06 ; 0.347908 2.379416e-01 9.999787e-01 1.026880e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 872 C_Lyso_111 CA_Lyso_114 1 5.843293e-03 3.818222e-05 ; 0.432382 2.235600e-01 9.998948e-01 1.354159e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 873 C_Lyso_111 CB_Lyso_114 1 4.673487e-03 2.410682e-05 ; 0.415671 2.265073e-01 9.921617e-01 1.269600e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 874 @@ -49011,13 +55205,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_111 CD2_Lyso_114 1 2.228072e-03 5.176834e-06 ; 0.363934 2.397364e-01 4.114546e-01 4.081797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 877 C_Lyso_111 CE1_Lyso_114 1 4.033939e-03 1.954465e-05 ; 0.411355 2.081473e-01 2.344775e-01 4.271890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 878 C_Lyso_111 CE2_Lyso_114 1 4.033939e-03 1.954465e-05 ; 0.411355 2.081473e-01 2.344775e-01 4.271890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 879 - C_Lyso_111 CZ_Lyso_114 1 0.000000e+00 2.940445e-06 ; 0.345967 -2.940445e-06 1.037540e-03 2.453710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 880 + C_Lyso_111 CZ_Lyso_114 1 0.000000e+00 2.810008e-06 ; 0.344661 -2.810008e-06 1.037540e-03 2.453710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 880 C_Lyso_111 C_Lyso_114 1 3.025063e-03 1.517036e-05 ; 0.413724 1.508040e-01 2.623581e-02 4.274475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 881 C_Lyso_111 N_Lyso_115 1 1.703174e-03 5.231029e-06 ; 0.381260 1.386343e-01 2.075834e-02 5.839500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 883 C_Lyso_111 CA_Lyso_115 1 5.028656e-03 4.430847e-05 ; 0.454471 1.426781e-01 2.243810e-02 8.455975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 884 C_Lyso_111 CB_Lyso_115 1 2.765330e-03 2.231390e-05 ; 0.447856 8.567585e-02 1.602778e-02 3.082355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 885 C_Lyso_111 OG1_Lyso_115 1 5.610528e-04 8.334929e-07 ; 0.337792 9.441598e-02 1.130430e-02 1.837435e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 861 886 - C_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.003759e-05 ; 0.383239 -1.003759e-05 3.142000e-05 2.498500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 906 C_Lyso_111 CG_Lyso_118 1 1.030091e-02 7.871521e-05 ; 0.443810 3.370019e-01 9.439421e-01 9.999000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 907 C_Lyso_111 CD1_Lyso_118 1 3.806431e-03 1.069686e-05 ; 0.375655 3.386256e-01 9.738992e-01 2.233700e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 861 908 C_Lyso_111 CD2_Lyso_118 1 3.806431e-03 1.069686e-05 ; 0.375655 3.386256e-01 9.738992e-01 2.233700e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 861 909 @@ -49037,7 +55230,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 CD2_Lyso_114 1 5.920609e-04 4.061043e-07 ; 0.296970 2.157920e-01 4.181584e-01 6.576175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 877 O_Lyso_111 CE1_Lyso_114 1 1.832531e-03 4.752542e-06 ; 0.370663 1.766514e-01 1.973273e-01 6.590475e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 878 O_Lyso_111 CE2_Lyso_114 1 1.832531e-03 4.752542e-06 ; 0.370663 1.766514e-01 1.973273e-01 6.590475e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 879 - O_Lyso_111 CZ_Lyso_114 1 0.000000e+00 1.187475e-06 ; 0.320788 -1.187475e-06 2.511750e-04 4.352732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 880 + O_Lyso_111 CZ_Lyso_114 1 0.000000e+00 9.666790e-07 ; 0.315336 -9.666790e-07 2.511750e-04 4.352732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 880 O_Lyso_111 C_Lyso_114 1 1.683114e-03 2.661167e-06 ; 0.341318 2.661308e-01 5.578713e-01 3.330325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 881 O_Lyso_111 O_Lyso_114 1 3.303988e-03 1.379220e-05 ; 0.401266 1.978716e-01 7.182151e-01 1.594583e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 862 882 O_Lyso_111 N_Lyso_115 1 2.679105e-04 1.110301e-07 ; 0.273050 1.616140e-01 3.230226e-02 1.101382e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 862 883 @@ -49046,9 +55239,8 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 OG1_Lyso_115 1 1.056827e-04 3.303276e-08 ; 0.260509 8.452838e-02 1.814746e-02 3.567915e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 862 886 O_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.511429e-06 ; 0.341450 -2.511429e-06 5.280335e-03 6.847590e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 862 887 O_Lyso_111 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 889 - O_Lyso_111 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 894 + O_Lyso_111 OD1_Lyso_116 1 0.000000e+00 3.023922e-06 ; 0.346775 -3.023922e-06 0.000000e+00 1.518047e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 862 894 O_Lyso_111 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 897 - O_Lyso_111 OG_Lyso_117 1 0.000000e+00 5.784679e-07 ; 0.302127 -5.784679e-07 3.000000e-05 1.134600e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 862 901 O_Lyso_111 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 903 O_Lyso_111 CG_Lyso_118 1 2.908356e-03 6.236104e-06 ; 0.359096 3.390953e-01 9.827416e-01 1.255825e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 862 907 O_Lyso_111 CD1_Lyso_118 1 1.174142e-03 1.016514e-06 ; 0.308720 3.390535e-01 9.819518e-01 2.108600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 862 908 @@ -49113,12 +55305,14 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 862 1284 N_Lyso_112 CA_Lyso_113 1 0.000000e+00 2.739384e-06 ; 0.343931 -2.739384e-06 9.999702e-01 9.502424e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 869 N_Lyso_112 C_Lyso_113 1 0.000000e+00 2.052677e-06 ; 0.335758 -2.052677e-06 6.258721e-02 4.001991e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 870 + N_Lyso_112 O_Lyso_113 1 0.000000e+00 2.774121e-07 ; 0.284180 -2.774121e-07 0.000000e+00 3.291005e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 863 871 N_Lyso_112 N_Lyso_114 1 2.468893e-03 8.729376e-06 ; 0.390313 1.745667e-01 4.297109e-01 1.493920e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 863 872 N_Lyso_112 CA_Lyso_114 1 5.515978e-03 6.182855e-05 ; 0.473073 1.230257e-01 8.371331e-02 7.846427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 873 - N_Lyso_112 CB_Lyso_114 1 0.000000e+00 5.849559e-06 ; 0.366376 -5.849559e-06 8.507250e-05 4.071410e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 874 - N_Lyso_112 CD1_Lyso_114 1 0.000000e+00 2.299209e-06 ; 0.338947 -2.299209e-06 9.087000e-05 2.810525e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 876 - N_Lyso_112 CD2_Lyso_114 1 0.000000e+00 2.299209e-06 ; 0.338947 -2.299209e-06 9.087000e-05 2.810525e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 877 - N_Lyso_112 N_Lyso_115 1 0.000000e+00 1.560445e-06 ; 0.328174 -1.560445e-06 8.600000e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 863 883 + N_Lyso_112 CB_Lyso_114 1 0.000000e+00 4.259721e-06 ; 0.356819 -4.259721e-06 8.507250e-05 4.071410e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 874 + N_Lyso_112 CD1_Lyso_114 1 0.000000e+00 1.637778e-06 ; 0.329499 -1.637778e-06 1.643500e-05 2.528437e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 876 + N_Lyso_112 CD2_Lyso_114 1 0.000000e+00 1.637778e-06 ; 0.329499 -1.637778e-06 1.643500e-05 2.528437e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 877 + N_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.576887e-06 ; 0.328461 -1.576887e-06 0.000000e+00 1.941480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 878 + N_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.576887e-06 ; 0.328461 -1.576887e-06 0.000000e+00 1.941480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 879 N_Lyso_112 CB_Lyso_115 1 2.715406e-03 2.397413e-05 ; 0.454623 7.688944e-02 8.042150e-03 1.831510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 885 N_Lyso_112 OG1_Lyso_115 1 8.573150e-04 1.688230e-06 ; 0.354037 1.088402e-01 1.170048e-02 1.185002e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 863 886 N_Lyso_112 CG_Lyso_118 1 1.161039e-02 1.139747e-04 ; 0.462729 2.956822e-01 4.262237e-01 6.904750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 907 @@ -49129,9 +55323,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_112 N_Lyso_114 1 0.000000e+00 6.471425e-06 ; 0.369474 -6.471425e-06 1.000000e+00 3.767976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 864 872 CA_Lyso_112 CA_Lyso_114 1 0.000000e+00 4.624002e-05 ; 0.435263 -4.624002e-05 1.000000e+00 3.780709e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 873 CA_Lyso_112 CB_Lyso_114 1 5.993084e-03 1.212251e-04 ; 0.521984 7.407101e-02 8.050572e-01 1.935608e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 874 - CA_Lyso_112 CG_Lyso_114 1 0.000000e+00 1.750732e-05 ; 0.401422 -1.750732e-05 1.184000e-05 4.350581e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 875 + CA_Lyso_112 CG_Lyso_114 1 0.000000e+00 7.928571e-06 ; 0.375779 -7.928571e-06 1.184000e-05 4.350581e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 875 CA_Lyso_112 CD1_Lyso_114 1 0.000000e+00 9.985692e-06 ; 0.383073 -9.985692e-06 2.767892e-03 5.397216e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 876 CA_Lyso_112 CD2_Lyso_114 1 0.000000e+00 9.985692e-06 ; 0.383073 -9.985692e-06 2.767892e-03 5.397216e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 877 + CA_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.058885e-05 ; 0.384950 -1.058885e-05 0.000000e+00 3.386829e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 878 + CA_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.058885e-05 ; 0.384950 -1.058885e-05 0.000000e+00 3.386829e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 879 + CA_Lyso_112 CZ_Lyso_114 1 0.000000e+00 7.635328e-06 ; 0.374601 -7.635328e-06 0.000000e+00 1.711009e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 880 CA_Lyso_112 C_Lyso_114 1 5.174754e-03 6.804886e-05 ; 0.485835 9.837814e-02 3.944640e-01 5.941061e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 881 CA_Lyso_112 O_Lyso_114 1 0.000000e+00 3.095381e-06 ; 0.347450 -3.095381e-06 1.515107e-03 6.405599e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 882 CA_Lyso_112 N_Lyso_115 1 4.031450e-03 2.916569e-05 ; 0.439780 1.393126e-01 1.528300e-01 1.047074e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 864 883 @@ -49139,17 +55336,46 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_112 CB_Lyso_115 1 3.773102e-03 4.095026e-05 ; 0.470536 8.691215e-02 2.024537e-01 3.801923e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 885 CA_Lyso_112 OG1_Lyso_115 1 0.000000e+00 5.735738e-07 ; 0.301913 -5.735738e-07 5.415247e-02 1.700859e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 864 886 CA_Lyso_112 CG2_Lyso_115 1 4.008832e-03 2.969771e-05 ; 0.441520 1.352859e-01 4.174606e-01 3.090543e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 887 - CA_Lyso_112 CA_Lyso_118 1 0.000000e+00 8.048957e-05 ; 0.455839 -8.048957e-05 3.246050e-04 1.079450e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 905 + CA_Lyso_112 C_Lyso_115 1 0.000000e+00 1.336322e-05 ; 0.392488 -1.336322e-05 0.000000e+00 1.684270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 888 + CA_Lyso_112 O_Lyso_115 1 0.000000e+00 4.700649e-06 ; 0.359760 -4.700649e-06 0.000000e+00 3.411405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 889 + CA_Lyso_112 CA_Lyso_116 1 0.000000e+00 6.836374e-05 ; 0.449679 -6.836374e-05 0.000000e+00 1.906937e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 891 + CA_Lyso_112 CB_Lyso_116 1 0.000000e+00 3.538404e-05 ; 0.425664 -3.538404e-05 0.000000e+00 3.002695e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 892 + CA_Lyso_112 CG_Lyso_116 1 0.000000e+00 1.322125e-05 ; 0.392138 -1.322125e-05 0.000000e+00 1.568572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 893 + CA_Lyso_112 OD1_Lyso_116 1 0.000000e+00 4.235778e-06 ; 0.356652 -4.235778e-06 0.000000e+00 1.640283e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 894 + CA_Lyso_112 ND2_Lyso_116 1 0.000000e+00 1.529606e-05 ; 0.396931 -1.529606e-05 0.000000e+00 4.453860e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 864 895 + CA_Lyso_112 CB_Lyso_117 1 0.000000e+00 3.226721e-05 ; 0.422406 -3.226721e-05 0.000000e+00 1.581750e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 900 CA_Lyso_112 CB_Lyso_118 1 2.365069e-02 5.030704e-04 ; 0.526378 2.779707e-01 3.031255e-01 1.126425e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 906 CA_Lyso_112 CG_Lyso_118 1 1.036835e-02 7.953449e-05 ; 0.444093 3.379119e-01 9.606166e-01 6.867025e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 907 CA_Lyso_112 CD1_Lyso_118 1 1.668377e-03 2.056527e-06 ; 0.327446 3.383717e-01 9.691528e-01 7.916425e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 908 CA_Lyso_112 CD2_Lyso_118 1 1.668377e-03 2.056527e-06 ; 0.327446 3.383717e-01 9.691528e-01 7.916425e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 909 CB_Lyso_112 CA_Lyso_113 1 0.000000e+00 1.908534e-05 ; 0.404320 -1.908534e-05 1.000000e+00 9.999973e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 869 - CB_Lyso_112 C_Lyso_113 1 0.000000e+00 8.081069e-06 ; 0.376376 -8.081069e-06 1.095750e-05 4.318101e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 870 - CB_Lyso_112 CA_Lyso_115 1 0.000000e+00 1.717647e-05 ; 0.400785 -1.717647e-05 9.704250e-04 3.058086e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 884 + CB_Lyso_112 C_Lyso_113 1 0.000000e+00 4.556625e-06 ; 0.358829 -4.556625e-06 1.095750e-05 4.318101e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 870 + CB_Lyso_112 O_Lyso_113 1 0.000000e+00 1.586945e-06 ; 0.328635 -1.586945e-06 0.000000e+00 2.453857e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 871 + CB_Lyso_112 N_Lyso_114 1 0.000000e+00 2.911410e-06 ; 0.345681 -2.911410e-06 0.000000e+00 1.934475e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 865 872 + CB_Lyso_112 CA_Lyso_114 1 0.000000e+00 2.280942e-05 ; 0.410371 -2.280942e-05 0.000000e+00 1.915462e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 873 + CB_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.119324e-05 ; 0.386735 -1.119324e-05 0.000000e+00 1.081106e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 874 + CB_Lyso_112 CG_Lyso_114 1 0.000000e+00 3.352615e-06 ; 0.349770 -3.352615e-06 0.000000e+00 3.892426e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 875 + CB_Lyso_112 CD1_Lyso_114 1 0.000000e+00 7.941433e-06 ; 0.375830 -7.941433e-06 0.000000e+00 4.053530e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 876 + CB_Lyso_112 CD2_Lyso_114 1 0.000000e+00 7.941433e-06 ; 0.375830 -7.941433e-06 0.000000e+00 4.053530e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 877 + CB_Lyso_112 CE1_Lyso_114 1 0.000000e+00 7.593307e-06 ; 0.374429 -7.593307e-06 0.000000e+00 2.882220e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 878 + CB_Lyso_112 CE2_Lyso_114 1 0.000000e+00 7.593307e-06 ; 0.374429 -7.593307e-06 0.000000e+00 2.882220e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 879 + CB_Lyso_112 CZ_Lyso_114 1 0.000000e+00 5.128512e-06 ; 0.362381 -5.128512e-06 0.000000e+00 1.891900e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 880 + CB_Lyso_112 C_Lyso_114 1 0.000000e+00 3.351119e-06 ; 0.349757 -3.351119e-06 0.000000e+00 5.040261e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 881 + CB_Lyso_112 O_Lyso_114 1 0.000000e+00 2.445475e-06 ; 0.340693 -2.445475e-06 0.000000e+00 6.356086e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 882 + CB_Lyso_112 N_Lyso_115 1 0.000000e+00 1.145090e-06 ; 0.319818 -1.145090e-06 0.000000e+00 9.801960e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 865 883 + CB_Lyso_112 CA_Lyso_115 1 0.000000e+00 1.574229e-05 ; 0.397883 -1.574229e-05 9.704250e-04 3.058086e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 884 CB_Lyso_112 CB_Lyso_115 1 0.000000e+00 1.506169e-04 ; 0.480274 -1.506169e-04 2.310558e-02 3.050081e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 885 CB_Lyso_112 OG1_Lyso_115 1 0.000000e+00 2.059592e-05 ; 0.406894 -2.059592e-05 1.772974e-02 1.418235e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 865 886 CB_Lyso_112 CG2_Lyso_115 1 0.000000e+00 5.788729e-05 ; 0.443488 -5.788729e-05 1.065540e-02 2.587518e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 887 + CB_Lyso_112 C_Lyso_115 1 0.000000e+00 4.978351e-06 ; 0.361485 -4.978351e-06 0.000000e+00 2.043032e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 888 + CB_Lyso_112 O_Lyso_115 1 0.000000e+00 1.709427e-06 ; 0.330677 -1.709427e-06 0.000000e+00 3.521612e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 889 + CB_Lyso_112 CA_Lyso_116 1 0.000000e+00 2.670151e-05 ; 0.415794 -2.670151e-05 0.000000e+00 3.261107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 891 + CB_Lyso_112 CB_Lyso_116 1 0.000000e+00 1.363868e-05 ; 0.393155 -1.363868e-05 0.000000e+00 4.800095e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 892 + CB_Lyso_112 CG_Lyso_116 1 0.000000e+00 5.540604e-06 ; 0.364723 -5.540604e-06 0.000000e+00 4.449437e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 893 + CB_Lyso_112 OD1_Lyso_116 1 0.000000e+00 1.748142e-06 ; 0.331295 -1.748142e-06 0.000000e+00 4.167580e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 894 + CB_Lyso_112 ND2_Lyso_116 1 0.000000e+00 6.579463e-06 ; 0.369984 -6.579463e-06 0.000000e+00 7.418322e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 865 895 + CB_Lyso_112 CB_Lyso_117 1 0.000000e+00 1.271612e-05 ; 0.390867 -1.271612e-05 0.000000e+00 2.842500e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 900 + CB_Lyso_112 OG_Lyso_117 1 0.000000e+00 2.185380e-06 ; 0.337516 -2.185380e-06 0.000000e+00 2.027690e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 865 901 CB_Lyso_112 CG_Lyso_118 1 1.756963e-02 2.986180e-04 ; 0.507059 2.584338e-01 2.081389e-01 9.529875e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 907 CB_Lyso_112 CD1_Lyso_118 1 2.243689e-03 7.584198e-06 ; 0.387398 1.659418e-01 3.510755e-02 6.932950e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 908 CB_Lyso_112 CD2_Lyso_118 1 2.243689e-03 7.584198e-06 ; 0.387398 1.659418e-01 3.510755e-02 6.932950e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 909 @@ -49157,16 +55383,21 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_112 N_Lyso_114 1 0.000000e+00 1.174797e-06 ; 0.320502 -1.174797e-06 1.000000e+00 9.412128e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 866 872 C_Lyso_112 CA_Lyso_114 1 0.000000e+00 6.402172e-06 ; 0.369142 -6.402172e-06 9.999968e-01 6.739460e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 873 C_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.348463e-05 ; 0.392784 -1.348463e-05 4.704410e-01 1.740300e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 874 - C_Lyso_112 CD1_Lyso_114 1 0.000000e+00 4.593672e-06 ; 0.359071 -4.593672e-06 2.402500e-06 4.153618e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 876 - C_Lyso_112 CD2_Lyso_114 1 0.000000e+00 4.593672e-06 ; 0.359071 -4.593672e-06 2.402500e-06 4.153618e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 877 + C_Lyso_112 CG_Lyso_114 1 0.000000e+00 1.382029e-06 ; 0.324870 -1.382029e-06 0.000000e+00 2.790177e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 875 + C_Lyso_112 CD1_Lyso_114 1 0.000000e+00 2.039690e-06 ; 0.335581 -2.039690e-06 0.000000e+00 4.236484e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 876 + C_Lyso_112 CD2_Lyso_114 1 0.000000e+00 2.039690e-06 ; 0.335581 -2.039690e-06 0.000000e+00 4.236484e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 877 + C_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.395448e-06 ; 0.325132 -1.395448e-06 0.000000e+00 1.843806e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 878 + C_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.395448e-06 ; 0.325132 -1.395448e-06 0.000000e+00 1.843806e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 879 + C_Lyso_112 CZ_Lyso_114 1 0.000000e+00 8.021272e-07 ; 0.310470 -8.021272e-07 0.000000e+00 5.848100e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 880 C_Lyso_112 C_Lyso_114 1 2.459705e-03 1.296708e-05 ; 0.417183 1.166444e-01 6.679644e-01 7.078793e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 881 - C_Lyso_112 O_Lyso_114 1 0.000000e+00 6.863239e-07 ; 0.306463 -6.863239e-07 5.954300e-04 5.380487e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 882 + C_Lyso_112 O_Lyso_114 1 0.000000e+00 5.746244e-07 ; 0.301959 -5.746244e-07 5.954300e-04 5.380487e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 882 C_Lyso_112 N_Lyso_115 1 2.524858e-03 7.926750e-06 ; 0.382657 2.010568e-01 5.668487e-01 1.183699e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 866 883 C_Lyso_112 CA_Lyso_115 1 7.904202e-03 7.501081e-05 ; 0.460127 2.082247e-01 8.264780e-01 1.503500e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 884 C_Lyso_112 CB_Lyso_115 1 4.961183e-03 3.922105e-05 ; 0.446330 1.568886e-01 4.648619e-01 2.270965e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 885 C_Lyso_112 OG1_Lyso_115 1 5.675449e-04 6.790889e-07 ; 0.325827 1.185807e-01 1.183750e-01 1.208606e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 866 886 C_Lyso_112 CG2_Lyso_115 1 3.052340e-03 1.342740e-05 ; 0.404787 1.734658e-01 5.649424e-01 2.006114e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 887 - C_Lyso_112 CB_Lyso_118 1 0.000000e+00 6.829929e-06 ; 0.371137 -6.829929e-06 8.632600e-04 1.794750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 906 + C_Lyso_112 O_Lyso_115 1 0.000000e+00 8.850167e-07 ; 0.313025 -8.850167e-07 0.000000e+00 2.281240e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 889 + C_Lyso_112 CB_Lyso_116 1 0.000000e+00 6.393677e-06 ; 0.369102 -6.393677e-06 0.000000e+00 1.532560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 892 C_Lyso_112 CG_Lyso_118 1 1.260867e-02 1.211148e-04 ; 0.461057 3.281569e-01 7.962094e-01 1.134175e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 907 C_Lyso_112 CD1_Lyso_118 1 2.621283e-03 5.108537e-06 ; 0.353425 3.362570e-01 9.305073e-01 2.919000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 908 C_Lyso_112 CD2_Lyso_118 1 2.621283e-03 5.108537e-06 ; 0.353425 3.362570e-01 9.305073e-01 2.919000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 909 @@ -49176,6 +55407,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 N_Lyso_114 1 0.000000e+00 8.496884e-07 ; 0.311964 -8.496884e-07 9.975867e-01 5.001146e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 867 872 O_Lyso_112 CA_Lyso_114 1 0.000000e+00 3.067728e-06 ; 0.347191 -3.067728e-06 9.812719e-01 3.110171e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 873 O_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.221126e-06 ; 0.321536 -1.221126e-06 3.068242e-03 5.530075e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 874 + O_Lyso_112 CG_Lyso_114 1 0.000000e+00 5.001380e-07 ; 0.298486 -5.001380e-07 0.000000e+00 2.302506e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 875 + O_Lyso_112 CD1_Lyso_114 1 0.000000e+00 1.737467e-06 ; 0.331126 -1.737467e-06 0.000000e+00 4.066009e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 876 + O_Lyso_112 CD2_Lyso_114 1 0.000000e+00 1.737467e-06 ; 0.331126 -1.737467e-06 0.000000e+00 4.066009e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 877 + O_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.517012e-06 ; 0.327403 -1.517012e-06 0.000000e+00 3.080764e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 878 + O_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.517012e-06 ; 0.327403 -1.517012e-06 0.000000e+00 3.080764e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 879 + O_Lyso_112 CZ_Lyso_114 1 0.000000e+00 6.963400e-07 ; 0.306833 -6.963400e-07 0.000000e+00 1.684389e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 880 O_Lyso_112 C_Lyso_114 1 1.356756e-03 3.091651e-06 ; 0.362756 1.488515e-01 5.602671e-01 3.194827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 881 O_Lyso_112 O_Lyso_114 1 0.000000e+00 5.196562e-05 ; 0.439518 -5.196562e-05 2.636321e-01 1.592181e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 882 O_Lyso_112 N_Lyso_115 1 6.582204e-04 5.019142e-07 ; 0.302257 2.158009e-01 7.842765e-01 1.233182e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 867 883 @@ -49183,12 +55420,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 CB_Lyso_115 1 1.185512e-03 1.990614e-06 ; 0.344757 1.765083e-01 8.785158e-01 2.942215e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 885 O_Lyso_112 OG1_Lyso_115 1 1.633167e-04 4.579391e-08 ; 0.255837 1.456107e-01 3.064373e-01 1.859846e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 867 886 O_Lyso_112 CG2_Lyso_115 1 4.776974e-04 3.317927e-07 ; 0.297590 1.719407e-01 6.585656e-01 2.408214e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 887 - O_Lyso_112 C_Lyso_115 1 0.000000e+00 1.332078e-06 ; 0.323875 -1.332078e-06 3.112250e-05 1.693227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 888 - O_Lyso_112 O_Lyso_115 1 0.000000e+00 8.486861e-06 ; 0.377916 -8.486861e-06 1.898750e-04 1.935161e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 889 - O_Lyso_112 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 894 + O_Lyso_112 C_Lyso_115 1 0.000000e+00 8.473404e-07 ; 0.311892 -8.473404e-07 3.112250e-05 1.693227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 888 + O_Lyso_112 O_Lyso_115 1 0.000000e+00 7.557560e-06 ; 0.374282 -7.557560e-06 1.898750e-04 1.935161e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 889 + O_Lyso_112 CB_Lyso_116 1 0.000000e+00 2.097380e-06 ; 0.336362 -2.097380e-06 0.000000e+00 1.878585e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 892 + O_Lyso_112 OD1_Lyso_116 1 0.000000e+00 3.523864e-06 ; 0.351225 -3.523864e-06 0.000000e+00 4.516392e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 894 + O_Lyso_112 ND2_Lyso_116 1 0.000000e+00 8.745690e-07 ; 0.312716 -8.745690e-07 0.000000e+00 2.107030e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 867 895 O_Lyso_112 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 897 O_Lyso_112 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 903 - O_Lyso_112 CB_Lyso_118 1 0.000000e+00 2.051995e-06 ; 0.335749 -2.051995e-06 1.280575e-03 2.152500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 906 O_Lyso_112 CG_Lyso_118 1 6.634619e-03 3.594006e-05 ; 0.419077 3.061915e-01 5.217515e-01 1.892450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 907 O_Lyso_112 CD1_Lyso_118 1 1.266743e-03 1.202296e-06 ; 0.313488 3.336613e-01 8.851724e-01 3.372850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 908 O_Lyso_112 CD2_Lyso_118 1 1.266743e-03 1.202296e-06 ; 0.313488 3.336613e-01 8.851724e-01 3.372850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 909 @@ -49252,10 +55490,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 867 1284 N_Lyso_113 CA_Lyso_114 1 0.000000e+00 6.101109e-06 ; 0.367664 -6.101109e-06 9.999999e-01 9.998390e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 873 N_Lyso_113 CB_Lyso_114 1 0.000000e+00 6.197515e-06 ; 0.368144 -6.197515e-06 5.614021e-01 2.831868e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 868 874 - N_Lyso_113 CG_Lyso_114 1 0.000000e+00 9.121454e-07 ; 0.313814 -9.121454e-07 9.045025e-04 3.051275e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 875 + N_Lyso_113 CG_Lyso_114 1 0.000000e+00 8.048108e-07 ; 0.310557 -8.048108e-07 9.045025e-04 3.051275e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 875 N_Lyso_113 CD1_Lyso_114 1 0.000000e+00 8.025393e-06 ; 0.376160 -8.025393e-06 2.771593e-02 4.075263e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 876 N_Lyso_113 CD2_Lyso_114 1 0.000000e+00 8.025393e-06 ; 0.376160 -8.025393e-06 2.771593e-02 4.075263e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 877 + N_Lyso_113 CE1_Lyso_114 1 0.000000e+00 5.125974e-07 ; 0.299099 -5.125974e-07 0.000000e+00 6.827930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 878 + N_Lyso_113 CE2_Lyso_114 1 0.000000e+00 5.125974e-07 ; 0.299099 -5.125974e-07 0.000000e+00 6.827930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 879 N_Lyso_113 C_Lyso_114 1 0.000000e+00 2.388061e-06 ; 0.340019 -2.388061e-06 6.964402e-02 7.530088e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 881 + N_Lyso_113 O_Lyso_114 1 0.000000e+00 2.464949e-07 ; 0.281396 -2.464949e-07 0.000000e+00 2.542581e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 868 882 N_Lyso_113 N_Lyso_115 1 0.000000e+00 1.366342e-06 ; 0.324561 -1.366342e-06 4.075844e-02 1.128299e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 868 883 N_Lyso_113 CA_Lyso_115 1 3.626968e-03 3.960409e-05 ; 0.471013 8.304003e-02 2.662673e-02 5.387095e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 884 N_Lyso_113 CB_Lyso_115 1 0.000000e+00 1.233968e-05 ; 0.389890 -1.233968e-05 2.277771e-02 9.360510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 885 @@ -49269,15 +55510,24 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_113 CD2_Lyso_114 1 0.000000e+00 1.814096e-05 ; 0.402614 -1.814096e-05 4.333050e-01 3.256813e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 877 CA_Lyso_113 CE1_Lyso_114 1 0.000000e+00 3.671353e-05 ; 0.426975 -3.671353e-05 2.538577e-02 8.773950e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 878 CA_Lyso_113 CE2_Lyso_114 1 0.000000e+00 3.671353e-05 ; 0.426975 -3.671353e-05 2.538577e-02 8.773950e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 879 - CA_Lyso_113 CZ_Lyso_114 1 0.000000e+00 3.741227e-06 ; 0.352981 -3.741227e-06 5.507650e-04 1.623332e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 880 + CA_Lyso_113 CZ_Lyso_114 1 0.000000e+00 2.810176e-06 ; 0.344663 -2.810176e-06 5.507650e-04 1.623332e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 880 CA_Lyso_113 C_Lyso_114 1 0.000000e+00 6.854269e-06 ; 0.371247 -6.854269e-06 9.999675e-01 9.999868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 881 - CA_Lyso_113 O_Lyso_114 1 0.000000e+00 2.311837e-06 ; 0.339102 -2.311837e-06 5.001150e-04 4.198299e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 882 + CA_Lyso_113 O_Lyso_114 1 0.000000e+00 1.985827e-06 ; 0.334833 -1.985827e-06 5.001150e-04 4.198299e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 882 CA_Lyso_113 N_Lyso_115 1 0.000000e+00 2.726538e-06 ; 0.343796 -2.726538e-06 9.986049e-01 3.122582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 869 883 CA_Lyso_113 CA_Lyso_115 1 3.687260e-03 4.842888e-05 ; 0.485736 7.018481e-02 9.962996e-01 2.581413e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 884 CA_Lyso_113 CB_Lyso_115 1 5.670699e-03 8.161215e-05 ; 0.493196 9.850501e-02 9.596766e-01 1.441854e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 885 CA_Lyso_113 OG1_Lyso_115 1 1.151461e-03 3.207034e-06 ; 0.375096 1.033557e-01 3.254050e-01 4.453312e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 869 886 CA_Lyso_113 CG2_Lyso_115 1 2.073999e-03 1.053082e-05 ; 0.414581 1.021162e-01 5.758198e-01 8.070576e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 887 - CA_Lyso_113 ND2_Lyso_116 1 0.000000e+00 1.208553e-05 ; 0.389214 -1.208553e-05 2.803000e-05 5.923823e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 869 895 + CA_Lyso_113 C_Lyso_115 1 0.000000e+00 2.055264e-06 ; 0.335794 -2.055264e-06 0.000000e+00 7.917507e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 888 + CA_Lyso_113 O_Lyso_115 1 0.000000e+00 1.135042e-06 ; 0.319583 -1.135042e-06 0.000000e+00 1.776549e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 889 + CA_Lyso_113 N_Lyso_116 1 0.000000e+00 4.217085e-06 ; 0.356520 -4.217085e-06 0.000000e+00 3.773895e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 869 890 + CA_Lyso_113 CA_Lyso_116 1 0.000000e+00 1.616359e-05 ; 0.398760 -1.616359e-05 0.000000e+00 9.775055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 891 + CA_Lyso_113 CB_Lyso_116 1 0.000000e+00 1.149789e-05 ; 0.387601 -1.149789e-05 0.000000e+00 9.191312e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 869 892 + CA_Lyso_113 CG_Lyso_116 1 0.000000e+00 7.560629e-06 ; 0.374294 -7.560629e-06 0.000000e+00 5.115690e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 893 + CA_Lyso_113 OD1_Lyso_116 1 0.000000e+00 2.351783e-06 ; 0.339586 -2.351783e-06 0.000000e+00 4.289930e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 894 + CA_Lyso_113 ND2_Lyso_116 1 0.000000e+00 8.273138e-06 ; 0.377114 -8.273138e-06 2.803000e-05 5.923823e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 869 895 + CA_Lyso_113 C_Lyso_116 1 0.000000e+00 6.343546e-06 ; 0.368860 -6.343546e-06 0.000000e+00 1.455222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 896 + CA_Lyso_113 O_Lyso_116 1 0.000000e+00 2.173979e-06 ; 0.337369 -2.173979e-06 0.000000e+00 2.408845e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 897 CA_Lyso_113 CG_Lyso_118 1 7.086833e-03 1.554176e-04 ; 0.529064 8.078749e-02 6.819747e-03 9.526625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 907 CA_Lyso_113 CD1_Lyso_118 1 1.238454e-02 1.571700e-04 ; 0.482964 2.439665e-01 1.575618e-01 8.547700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 908 CA_Lyso_113 CD2_Lyso_118 1 1.238454e-02 1.571700e-04 ; 0.482964 2.439665e-01 1.575618e-01 8.547700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 909 @@ -49293,9 +55543,14 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_113 CB_Lyso_115 1 0.000000e+00 6.889218e-06 ; 0.371405 -6.889218e-06 9.973836e-01 3.032978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 885 C_Lyso_113 OG1_Lyso_115 1 8.818644e-04 1.737150e-06 ; 0.354057 1.119196e-01 5.301573e-01 6.153122e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 870 886 C_Lyso_113 CG2_Lyso_115 1 0.000000e+00 3.190973e-06 ; 0.348332 -3.190973e-06 5.800237e-01 1.508400e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 887 - C_Lyso_113 N_Lyso_116 1 0.000000e+00 2.353059e-06 ; 0.339601 -2.353059e-06 7.400000e-07 7.766985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 870 890 + C_Lyso_113 C_Lyso_115 1 0.000000e+00 1.469988e-06 ; 0.326545 -1.469988e-06 0.000000e+00 3.481803e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 870 888 + C_Lyso_113 O_Lyso_115 1 0.000000e+00 5.738920e-07 ; 0.301927 -5.738920e-07 0.000000e+00 3.238183e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 870 889 + C_Lyso_113 N_Lyso_116 1 0.000000e+00 6.071057e-07 ; 0.303346 -6.071057e-07 7.400000e-07 7.766985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 870 890 + C_Lyso_113 CA_Lyso_116 1 0.000000e+00 5.330863e-06 ; 0.363552 -5.330863e-06 0.000000e+00 9.817790e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 891 + C_Lyso_113 CB_Lyso_116 1 0.000000e+00 2.877289e-06 ; 0.345341 -2.877289e-06 0.000000e+00 6.801377e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 870 892 C_Lyso_113 CG_Lyso_116 1 0.000000e+00 2.759948e-06 ; 0.344145 -2.759948e-06 1.537107e-03 2.307600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 870 893 - C_Lyso_113 ND2_Lyso_116 1 0.000000e+00 3.189102e-06 ; 0.348315 -3.189102e-06 1.006592e-03 4.468740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 870 895 + C_Lyso_113 ND2_Lyso_116 1 0.000000e+00 3.046704e-06 ; 0.346992 -3.046704e-06 1.006592e-03 4.468740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 870 895 + C_Lyso_113 O_Lyso_116 1 0.000000e+00 8.673221e-07 ; 0.312499 -8.673221e-07 0.000000e+00 1.983227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 870 897 C_Lyso_113 CG_Lyso_118 1 9.831911e-03 1.411598e-04 ; 0.492998 1.712004e-01 3.884604e-02 3.765025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 907 C_Lyso_113 CD1_Lyso_118 1 7.499604e-03 5.816448e-05 ; 0.444908 2.417458e-01 1.509705e-01 4.679400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 908 C_Lyso_113 CD2_Lyso_118 1 7.499604e-03 5.816448e-05 ; 0.444908 2.417458e-01 1.509705e-01 4.679400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 909 @@ -49306,7 +55561,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_113 CD2_Lyso_114 1 0.000000e+00 8.551938e-06 ; 0.378157 -8.551938e-06 1.751085e-01 2.642703e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 877 O_Lyso_113 CE1_Lyso_114 1 0.000000e+00 6.597782e-07 ; 0.305457 -6.597782e-07 3.416277e-03 5.801476e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 878 O_Lyso_113 CE2_Lyso_114 1 0.000000e+00 6.597782e-07 ; 0.305457 -6.597782e-07 3.416277e-03 5.801476e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 879 - O_Lyso_113 CZ_Lyso_114 1 0.000000e+00 8.796133e-07 ; 0.312865 -8.796133e-07 5.988750e-05 1.929072e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 880 + O_Lyso_113 CZ_Lyso_114 1 0.000000e+00 4.776064e-07 ; 0.297342 -4.776064e-07 5.988750e-05 1.929072e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 880 O_Lyso_113 C_Lyso_114 1 0.000000e+00 1.821033e-06 ; 0.332425 -1.821033e-06 1.000000e+00 9.837459e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 881 O_Lyso_113 O_Lyso_114 1 0.000000e+00 3.254919e-05 ; 0.422712 -3.254919e-05 9.875955e-01 8.690501e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 882 O_Lyso_113 N_Lyso_115 1 0.000000e+00 4.184782e-07 ; 0.294085 -4.184782e-07 9.974479e-01 6.143362e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 883 @@ -49314,14 +55569,15 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_113 CB_Lyso_115 1 0.000000e+00 3.536380e-06 ; 0.351328 -3.536380e-06 9.529411e-01 2.488827e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 885 O_Lyso_113 OG1_Lyso_115 1 3.905389e-04 3.193614e-07 ; 0.305799 1.193950e-01 7.535714e-01 7.574320e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 871 886 O_Lyso_113 CG2_Lyso_115 1 0.000000e+00 5.194705e-06 ; 0.362769 -5.194705e-06 5.226048e-01 1.636262e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 871 887 - O_Lyso_113 C_Lyso_115 1 0.000000e+00 6.143812e-07 ; 0.303648 -6.143812e-07 2.898875e-04 1.699797e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 888 - O_Lyso_113 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 889 - O_Lyso_113 N_Lyso_116 1 0.000000e+00 3.666726e-07 ; 0.290864 -3.666726e-07 5.674325e-04 5.606122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 890 - O_Lyso_113 CA_Lyso_116 1 0.000000e+00 2.821732e-06 ; 0.344781 -2.821732e-06 6.010625e-04 7.816135e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 891 - O_Lyso_113 CB_Lyso_116 1 0.000000e+00 2.000987e-06 ; 0.335045 -2.000987e-06 9.670800e-04 6.777542e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 892 + O_Lyso_113 C_Lyso_115 1 0.000000e+00 4.117033e-07 ; 0.293685 -4.117033e-07 2.898875e-04 1.699797e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 888 + O_Lyso_113 O_Lyso_115 1 0.000000e+00 7.452054e-06 ; 0.373843 -7.452054e-06 0.000000e+00 6.861925e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 889 + O_Lyso_113 N_Lyso_116 1 0.000000e+00 2.983118e-07 ; 0.285906 -2.983118e-07 5.674325e-04 5.606122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 890 + O_Lyso_113 CA_Lyso_116 1 0.000000e+00 2.266675e-06 ; 0.338545 -2.266675e-06 6.010625e-04 7.816135e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 891 + O_Lyso_113 CB_Lyso_116 1 0.000000e+00 1.878143e-06 ; 0.333281 -1.878143e-06 9.670800e-04 6.777542e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 892 O_Lyso_113 OD1_Lyso_116 1 0.000000e+00 1.775901e-06 ; 0.331730 -1.775901e-06 1.340097e-02 1.161816e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 894 O_Lyso_113 ND2_Lyso_116 1 0.000000e+00 8.949235e-07 ; 0.313316 -8.949235e-07 2.827280e-03 4.857137e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 871 895 - O_Lyso_113 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 897 + O_Lyso_113 O_Lyso_116 1 0.000000e+00 9.063836e-06 ; 0.379993 -9.063836e-06 0.000000e+00 7.596885e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 897 + O_Lyso_113 CB_Lyso_117 1 0.000000e+00 2.055816e-06 ; 0.335801 -2.055816e-06 0.000000e+00 1.641502e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 900 O_Lyso_113 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 903 O_Lyso_113 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 911 O_Lyso_113 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 922 @@ -49390,9 +55646,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- N_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.033108e-05 ; 0.384160 -1.033108e-05 9.927120e-01 3.661935e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 885 N_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.184431e-06 ; 0.320720 -1.184431e-06 5.812372e-02 4.604409e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 872 886 N_Lyso_114 CG2_Lyso_115 1 0.000000e+00 5.411569e-06 ; 0.364007 -5.411569e-06 3.581543e-01 1.152771e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 887 - N_Lyso_114 CG_Lyso_116 1 0.000000e+00 2.863981e-06 ; 0.345208 -2.863981e-06 4.020000e-06 1.016747e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 872 893 - N_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.975267e-07 ; 0.298356 -4.975267e-07 1.376387e-03 1.749322e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 894 - N_Lyso_114 CB_Lyso_118 1 0.000000e+00 5.025509e-06 ; 0.361769 -5.025509e-06 1.305000e-04 4.734750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 872 906 + N_Lyso_114 C_Lyso_115 1 0.000000e+00 9.227337e-07 ; 0.314116 -9.227337e-07 0.000000e+00 5.377864e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 872 888 + N_Lyso_114 O_Lyso_115 1 0.000000e+00 2.564313e-07 ; 0.282324 -2.564313e-07 0.000000e+00 2.534945e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 889 + N_Lyso_114 N_Lyso_116 1 0.000000e+00 3.807884e-07 ; 0.291781 -3.807884e-07 0.000000e+00 1.198531e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 872 890 + N_Lyso_114 CA_Lyso_116 1 0.000000e+00 2.434190e-06 ; 0.340562 -2.434190e-06 0.000000e+00 7.087077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 891 + N_Lyso_114 CB_Lyso_116 1 0.000000e+00 4.052396e-06 ; 0.355339 -4.052396e-06 0.000000e+00 2.815115e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 872 892 + N_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.941672e-07 ; 0.298188 -4.941672e-07 1.376387e-03 1.749322e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 894 + N_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.665701e-06 ; 0.329964 -1.665701e-06 0.000000e+00 2.863647e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 872 895 N_Lyso_114 CG_Lyso_118 1 9.454705e-03 6.809258e-05 ; 0.439449 3.281982e-01 7.968426e-01 1.140600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 907 N_Lyso_114 CD1_Lyso_118 1 4.500216e-03 1.573527e-05 ; 0.389589 3.217603e-01 7.039979e-01 1.968550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 908 N_Lyso_114 CD2_Lyso_118 1 4.500216e-03 1.573527e-05 ; 0.389589 3.217603e-01 7.039979e-01 1.968550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 909 @@ -49411,6 +55671,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_114 OD1_Lyso_116 1 0.000000e+00 7.412507e-07 ; 0.308435 -7.412507e-07 5.117898e-02 3.899355e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 873 894 CA_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.056138e-05 ; 0.384866 -1.056138e-05 3.096097e-03 6.563394e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 873 895 CA_Lyso_114 C_Lyso_116 1 0.000000e+00 2.181677e-05 ; 0.408852 -2.181677e-05 1.182494e-01 4.226266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 873 896 + CA_Lyso_114 O_Lyso_116 1 0.000000e+00 2.748875e-06 ; 0.344030 -2.748875e-06 0.000000e+00 4.436288e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 873 897 CA_Lyso_114 N_Lyso_117 1 8.043334e-03 6.284081e-05 ; 0.445452 2.573774e-01 9.676233e-01 6.836130e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 873 898 CA_Lyso_114 CA_Lyso_117 1 1.117454e-02 1.624560e-04 ; 0.494027 1.921602e-01 9.997702e-01 2.477554e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 899 CA_Lyso_114 CB_Lyso_117 1 6.371993e-03 5.145533e-05 ; 0.447912 1.972696e-01 9.977084e-01 2.240922e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 873 900 @@ -49422,22 +55683,24 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_114 CG_Lyso_118 1 7.136871e-03 3.976196e-05 ; 0.421043 3.202492e-01 9.995076e-01 2.106070e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 907 CA_Lyso_114 CD1_Lyso_118 1 6.741232e-03 3.365004e-05 ; 0.413404 3.376237e-01 9.901769e-01 1.493485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 908 CA_Lyso_114 CD2_Lyso_118 1 6.741232e-03 3.365004e-05 ; 0.413404 3.376237e-01 9.901769e-01 1.493485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 909 - CA_Lyso_114 CG_Lyso_132 1 0.000000e+00 1.386708e-05 ; 0.393700 -1.386708e-05 9.575425e-04 8.877500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 873 1028 - CA_Lyso_114 CA_Lyso_133 1 0.000000e+00 6.735228e-05 ; 0.449120 -6.735228e-05 1.204377e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 1034 CA_Lyso_114 CG_Lyso_133 1 3.117345e-02 9.829851e-04 ; 0.562074 2.471512e-01 1.675195e-01 1.579250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 1036 CA_Lyso_114 CD1_Lyso_133 1 8.581433e-03 1.063537e-04 ; 0.481059 1.731040e-01 4.029537e-02 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 1037 CA_Lyso_114 CD2_Lyso_133 1 8.581433e-03 1.063537e-04 ; 0.481059 1.731040e-01 4.029537e-02 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 1038 - CA_Lyso_114 OG_Lyso_136 1 0.000000e+00 5.903272e-06 ; 0.366655 -5.903272e-06 1.190245e-03 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 873 1058 CB_Lyso_114 CZ_Lyso_114 1 0.000000e+00 6.847061e-06 ; 0.371215 -6.847061e-06 9.999894e-01 9.999999e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 880 CB_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.002911e-05 ; 0.460114 -9.002911e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 884 CB_Lyso_114 CB_Lyso_115 1 0.000000e+00 3.628450e-04 ; 0.516785 -3.628450e-04 9.723990e-02 8.724846e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 885 + CB_Lyso_114 OG1_Lyso_115 1 0.000000e+00 2.030124e-06 ; 0.335449 -2.030124e-06 0.000000e+00 5.551097e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 874 886 + CB_Lyso_114 CG2_Lyso_115 1 0.000000e+00 9.951192e-06 ; 0.382963 -9.951192e-06 0.000000e+00 1.332743e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 887 CB_Lyso_114 C_Lyso_115 1 0.000000e+00 9.282045e-05 ; 0.461286 -9.282045e-05 2.628423e-02 6.365496e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 888 - CB_Lyso_114 O_Lyso_115 1 0.000000e+00 2.463920e-06 ; 0.340907 -2.463920e-06 5.000575e-04 2.854926e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 889 + CB_Lyso_114 O_Lyso_115 1 0.000000e+00 2.137875e-06 ; 0.336898 -2.137875e-06 5.000575e-04 2.854926e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 889 CB_Lyso_114 N_Lyso_116 1 0.000000e+00 3.187353e-06 ; 0.348299 -3.187353e-06 3.049465e-03 1.381773e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 874 890 CB_Lyso_114 CA_Lyso_116 1 0.000000e+00 2.975782e-04 ; 0.508316 -2.975782e-04 5.067095e-02 1.733087e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 891 - CB_Lyso_114 CG_Lyso_116 1 0.000000e+00 7.023229e-06 ; 0.372002 -7.023229e-06 1.473875e-04 4.432056e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 893 + CB_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.371121e-05 ; 0.393329 -1.371121e-05 0.000000e+00 9.615974e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 892 + CB_Lyso_114 CG_Lyso_116 1 0.000000e+00 4.815952e-06 ; 0.360487 -4.815952e-06 1.473875e-04 4.432056e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 893 CB_Lyso_114 OD1_Lyso_116 1 0.000000e+00 3.510114e-05 ; 0.425380 -3.510114e-05 1.124189e-02 3.657301e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 894 - CB_Lyso_114 C_Lyso_116 1 0.000000e+00 5.814339e-06 ; 0.366192 -5.814339e-06 2.817300e-04 4.046672e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 896 + CB_Lyso_114 ND2_Lyso_116 1 0.000000e+00 9.591176e-06 ; 0.381788 -9.591176e-06 0.000000e+00 5.357604e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 874 895 + CB_Lyso_114 C_Lyso_116 1 0.000000e+00 4.234296e-06 ; 0.356641 -4.234296e-06 2.817300e-04 4.046672e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 896 + CB_Lyso_114 O_Lyso_116 1 0.000000e+00 3.853992e-06 ; 0.353855 -3.853992e-06 0.000000e+00 4.737569e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 897 CB_Lyso_114 N_Lyso_117 1 5.674549e-03 3.889984e-05 ; 0.435849 2.069449e-01 4.218329e-01 7.865157e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 874 898 CB_Lyso_114 CA_Lyso_117 1 7.154089e-03 6.966374e-05 ; 0.462106 1.836716e-01 9.989619e-01 2.914813e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 899 CB_Lyso_114 CB_Lyso_117 1 2.262790e-03 6.544537e-06 ; 0.377461 1.955913e-01 9.992252e-01 2.317994e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 900 @@ -49449,42 +55712,60 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CB_Lyso_114 CG_Lyso_118 1 4.623265e-03 1.933156e-05 ; 0.401377 2.764208e-01 9.975477e-01 4.885320e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 907 CB_Lyso_114 CD1_Lyso_118 1 4.702317e-03 1.925173e-05 ; 0.399969 2.871402e-01 8.662142e-01 3.451457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 908 CB_Lyso_114 CD2_Lyso_118 1 4.702317e-03 1.925173e-05 ; 0.399969 2.871402e-01 8.662142e-01 3.451457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 909 - CB_Lyso_114 CG_Lyso_132 1 0.000000e+00 7.929593e-06 ; 0.375783 -7.929593e-06 2.772300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 1028 CB_Lyso_114 OD1_Lyso_132 1 1.309055e-03 5.000533e-06 ; 0.395376 8.567206e-02 7.491840e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 1029 - CB_Lyso_114 C_Lyso_132 1 0.000000e+00 1.243991e-05 ; 0.390153 -1.243991e-05 2.627500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 1031 CB_Lyso_114 CA_Lyso_133 1 1.786199e-02 3.718825e-04 ; 0.524501 2.144836e-01 8.934342e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1034 CB_Lyso_114 CB_Lyso_133 1 5.633582e-03 8.926755e-05 ; 0.501170 8.888237e-02 7.969242e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 1035 CB_Lyso_114 CG_Lyso_133 1 1.477363e-02 1.642028e-04 ; 0.472406 3.323027e-01 8.623300e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1036 CB_Lyso_114 CD1_Lyso_133 1 2.777312e-03 5.700573e-06 ; 0.356491 3.382756e-01 9.673633e-01 4.770500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 1037 CB_Lyso_114 CD2_Lyso_133 1 2.777312e-03 5.700573e-06 ; 0.356491 3.382756e-01 9.673633e-01 4.770500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 1038 - CB_Lyso_114 CA_Lyso_136 1 0.000000e+00 4.530097e-05 ; 0.434519 -4.530097e-05 8.995750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1056 CG_Lyso_114 O_Lyso_114 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.597521e-01 6.800525e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 882 CG_Lyso_114 N_Lyso_115 1 0.000000e+00 2.838982e-06 ; 0.344956 -2.838982e-06 3.836932e-03 7.564717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 875 883 - CG_Lyso_114 CA_Lyso_115 1 0.000000e+00 2.996652e-05 ; 0.419810 -2.996652e-05 4.700000e-07 3.823228e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 884 + CG_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.395110e-05 ; 0.393898 -1.395110e-05 4.700000e-07 3.823228e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 884 + CG_Lyso_114 CB_Lyso_115 1 0.000000e+00 9.272680e-06 ; 0.380715 -9.272680e-06 0.000000e+00 8.506225e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 885 + CG_Lyso_114 OG1_Lyso_115 1 0.000000e+00 5.643788e-07 ; 0.301507 -5.643788e-07 0.000000e+00 1.137733e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 875 886 + CG_Lyso_114 CG2_Lyso_115 1 0.000000e+00 2.699025e-06 ; 0.343506 -2.699025e-06 0.000000e+00 1.951266e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 887 + CG_Lyso_114 C_Lyso_115 1 0.000000e+00 1.955952e-06 ; 0.334410 -1.955952e-06 0.000000e+00 1.092517e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 888 + CG_Lyso_114 O_Lyso_115 1 0.000000e+00 7.858202e-07 ; 0.309940 -7.858202e-07 0.000000e+00 1.039931e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 889 + CG_Lyso_114 N_Lyso_116 1 0.000000e+00 6.192769e-07 ; 0.303848 -6.192769e-07 0.000000e+00 9.560407e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 875 890 + CG_Lyso_114 CA_Lyso_116 1 0.000000e+00 6.550477e-06 ; 0.369848 -6.550477e-06 0.000000e+00 2.089922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 891 + CG_Lyso_114 CB_Lyso_116 1 0.000000e+00 3.184748e-06 ; 0.348275 -3.184748e-06 0.000000e+00 1.746997e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 892 + CG_Lyso_114 CG_Lyso_116 1 0.000000e+00 3.047068e-06 ; 0.346995 -3.047068e-06 0.000000e+00 4.456905e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 893 + CG_Lyso_114 OD1_Lyso_116 1 0.000000e+00 5.101096e-07 ; 0.298978 -5.101096e-07 0.000000e+00 9.764697e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 894 + CG_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.731133e-06 ; 0.331025 -1.731133e-06 0.000000e+00 1.308409e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 875 895 + CG_Lyso_114 C_Lyso_116 1 0.000000e+00 2.672259e-06 ; 0.343220 -2.672259e-06 0.000000e+00 1.734617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 896 + CG_Lyso_114 O_Lyso_116 1 0.000000e+00 3.957165e-07 ; 0.292717 -3.957165e-07 0.000000e+00 6.812325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 897 CG_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.337986e-05 ; 0.392528 -1.337986e-05 3.130385e-03 3.689790e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 899 CG_Lyso_114 CB_Lyso_117 1 6.909897e-03 5.347382e-05 ; 0.444746 2.232245e-01 4.148101e-01 5.654160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 900 CG_Lyso_114 OG_Lyso_117 1 3.174895e-03 9.754607e-06 ; 0.381282 2.583384e-01 4.015632e-01 2.785012e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 875 901 CG_Lyso_114 CG_Lyso_118 1 1.196794e-02 1.516076e-04 ; 0.482818 2.361882e-01 1.640590e-01 1.742535e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 907 CG_Lyso_114 CD1_Lyso_118 1 3.746192e-03 2.691344e-05 ; 0.439268 1.303620e-01 2.144304e-02 1.745240e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 908 CG_Lyso_114 CD2_Lyso_118 1 3.746192e-03 2.691344e-05 ; 0.439268 1.303620e-01 2.144304e-02 1.745240e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 909 - CG_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.333877e-06 ; 0.323911 -1.333877e-06 2.611000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 1029 - CG_Lyso_114 ND2_Lyso_132 1 0.000000e+00 2.857527e-06 ; 0.345143 -2.857527e-06 7.482100e-04 2.141250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 875 1030 CG_Lyso_114 CA_Lyso_133 1 9.387650e-03 1.116408e-04 ; 0.477761 1.973471e-01 6.424713e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1034 CG_Lyso_114 CG_Lyso_133 1 1.098183e-02 9.423707e-05 ; 0.452471 3.199396e-01 6.797597e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1036 CG_Lyso_114 CD1_Lyso_133 1 9.045945e-04 9.608368e-07 ; 0.319423 2.129111e-01 8.668052e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 1037 CG_Lyso_114 CD2_Lyso_133 1 9.045945e-04 9.608368e-07 ; 0.319423 2.129111e-01 8.668052e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 1038 - CG_Lyso_114 CA_Lyso_136 1 0.000000e+00 1.579322e-05 ; 0.397990 -1.579322e-05 3.646200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1056 CG_Lyso_114 CB_Lyso_136 1 6.295943e-03 5.353701e-05 ; 0.451785 1.851004e-01 5.075849e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 1057 CD1_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.144286e-01 8.787404e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 881 CD1_Lyso_114 O_Lyso_114 1 0.000000e+00 3.407670e-06 ; 0.350245 -3.407670e-06 5.001992e-03 2.333298e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 882 -CD1_Lyso_114 N_Lyso_115 1 0.000000e+00 4.768106e-06 ; 0.360188 -4.768106e-06 1.059275e-04 2.989632e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 883 -CD1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.760418e-06 ; 0.331488 -1.760418e-06 2.236440e-03 1.478636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 894 +CD1_Lyso_114 N_Lyso_115 1 0.000000e+00 3.885736e-06 ; 0.354097 -3.885736e-06 0.000000e+00 2.999139e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 883 +CD1_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.439806e-05 ; 0.394935 -1.439806e-05 0.000000e+00 2.290898e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 884 +CD1_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.028099e-05 ; 0.384004 -1.028099e-05 0.000000e+00 8.031989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 885 +CD1_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.191805e-06 ; 0.320886 -1.191805e-06 0.000000e+00 2.118662e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 886 +CD1_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.760225e-06 ; 0.360138 -4.760225e-06 0.000000e+00 2.355562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 876 887 +CD1_Lyso_114 C_Lyso_115 1 0.000000e+00 2.303495e-06 ; 0.338999 -2.303495e-06 0.000000e+00 9.344383e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 888 +CD1_Lyso_114 O_Lyso_115 1 0.000000e+00 2.514721e-06 ; 0.341487 -2.514721e-06 0.000000e+00 1.016219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 889 +CD1_Lyso_114 N_Lyso_116 1 0.000000e+00 9.704854e-07 ; 0.315439 -9.704854e-07 0.000000e+00 1.451164e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 890 +CD1_Lyso_114 CA_Lyso_116 1 0.000000e+00 9.688197e-06 ; 0.382109 -9.688197e-06 0.000000e+00 4.445423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 891 +CD1_Lyso_114 CB_Lyso_116 1 0.000000e+00 5.805779e-06 ; 0.366147 -5.805779e-06 0.000000e+00 2.672574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 892 +CD1_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.345409e-06 ; 0.324144 -1.345409e-06 0.000000e+00 1.395991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 893 +CD1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.309060e-06 ; 0.323405 -1.309060e-06 0.000000e+00 1.413201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 894 +CD1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.171071e-06 ; 0.348151 -3.171071e-06 0.000000e+00 1.853700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 876 895 +CD1_Lyso_114 C_Lyso_116 1 0.000000e+00 3.037731e-06 ; 0.346907 -3.037731e-06 0.000000e+00 4.353352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 896 +CD1_Lyso_114 O_Lyso_116 1 0.000000e+00 1.180220e-06 ; 0.320625 -1.180220e-06 0.000000e+00 7.891182e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 897 CD1_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.518744e-05 ; 0.396695 -1.518744e-05 1.727927e-03 5.040080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 899 CD1_Lyso_114 CB_Lyso_117 1 3.594896e-03 2.043352e-05 ; 0.422451 1.581137e-01 1.342660e-01 6.406407e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 900 CD1_Lyso_114 OG_Lyso_117 1 1.230795e-03 2.043177e-06 ; 0.344102 1.853555e-01 1.274407e-01 3.599957e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 901 CD1_Lyso_114 CG_Lyso_118 1 5.917026e-03 7.003787e-05 ; 0.477388 1.249724e-01 3.193398e-02 2.883117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 907 -CD1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.396688e-05 ; 0.393935 -1.396688e-05 9.108175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1026 -CD1_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.801772e-06 ; 0.379065 -8.801772e-06 1.126125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1027 CD1_Lyso_114 O_Lyso_132 1 7.525339e-04 1.490058e-06 ; 0.354361 9.501433e-02 8.967298e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1032 CD1_Lyso_114 CA_Lyso_133 1 5.905763e-03 3.250984e-05 ; 0.420200 2.682114e-01 2.512262e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1034 CD1_Lyso_114 CB_Lyso_133 1 4.527446e-03 3.565130e-05 ; 0.446036 1.437378e-01 2.290037e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1035 @@ -49493,25 +55774,32 @@ CD1_Lyso_114 CD1_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e- CD1_Lyso_114 CD2_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e-01 8.710104e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 876 1038 CD1_Lyso_114 C_Lyso_133 1 2.421965e-03 1.315995e-05 ; 0.419290 1.114350e-01 1.229953e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1039 CD1_Lyso_114 O_Lyso_133 1 9.945458e-04 2.353021e-06 ; 0.365034 1.050906e-01 1.088600e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1040 -CD1_Lyso_114 C_Lyso_135 1 0.000000e+00 4.233085e-06 ; 0.356633 -4.233085e-06 2.351750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1053 -CD1_Lyso_114 O_Lyso_135 1 0.000000e+00 8.353731e-07 ; 0.311523 -8.353731e-07 1.347917e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1054 CD1_Lyso_114 CA_Lyso_136 1 9.836852e-03 1.254955e-04 ; 0.483387 1.927633e-01 5.882293e-02 1.984500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1056 CD1_Lyso_114 CB_Lyso_136 1 5.314682e-03 2.302401e-05 ; 0.403754 3.066999e-01 5.268804e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1057 CD1_Lyso_114 OG_Lyso_136 1 8.151381e-04 1.034552e-06 ; 0.329044 1.605647e-01 3.165662e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 1058 CD1_Lyso_114 CB_Lyso_138 1 3.636013e-03 3.651587e-05 ; 0.464490 9.051264e-02 8.223205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1074 -CD1_Lyso_114 CG_Lyso_138 1 0.000000e+00 4.129825e-06 ; 0.355900 -4.129825e-06 3.050000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1075 -CD1_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.871817e-06 ; 0.345287 -2.871817e-06 7.241875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1077 CD1_Lyso_114 CE3_Lyso_138 1 2.409074e-03 1.396649e-05 ; 0.423844 1.038850e-01 1.063637e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1080 CD2_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.898540e-01 8.803873e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 881 CD2_Lyso_114 O_Lyso_114 1 0.000000e+00 3.407670e-06 ; 0.350245 -3.407670e-06 5.001992e-03 2.333298e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 882 -CD2_Lyso_114 N_Lyso_115 1 0.000000e+00 4.768106e-06 ; 0.360188 -4.768106e-06 1.059275e-04 2.989632e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 883 -CD2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.760418e-06 ; 0.331488 -1.760418e-06 2.236440e-03 1.478636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 894 +CD2_Lyso_114 N_Lyso_115 1 0.000000e+00 3.885736e-06 ; 0.354097 -3.885736e-06 0.000000e+00 2.999139e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 883 +CD2_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.439806e-05 ; 0.394935 -1.439806e-05 0.000000e+00 2.290898e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 884 +CD2_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.028099e-05 ; 0.384004 -1.028099e-05 0.000000e+00 8.031989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 885 +CD2_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.191805e-06 ; 0.320886 -1.191805e-06 0.000000e+00 2.118662e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 886 +CD2_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.760225e-06 ; 0.360138 -4.760225e-06 0.000000e+00 2.355562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 877 887 +CD2_Lyso_114 C_Lyso_115 1 0.000000e+00 2.303495e-06 ; 0.338999 -2.303495e-06 0.000000e+00 9.344383e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 888 +CD2_Lyso_114 O_Lyso_115 1 0.000000e+00 2.514721e-06 ; 0.341487 -2.514721e-06 0.000000e+00 1.016219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 889 +CD2_Lyso_114 N_Lyso_116 1 0.000000e+00 9.704854e-07 ; 0.315439 -9.704854e-07 0.000000e+00 1.451164e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 890 +CD2_Lyso_114 CA_Lyso_116 1 0.000000e+00 9.688197e-06 ; 0.382109 -9.688197e-06 0.000000e+00 4.445423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 891 +CD2_Lyso_114 CB_Lyso_116 1 0.000000e+00 5.805779e-06 ; 0.366147 -5.805779e-06 0.000000e+00 2.672574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 892 +CD2_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.345409e-06 ; 0.324144 -1.345409e-06 0.000000e+00 1.395991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 893 +CD2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.309060e-06 ; 0.323405 -1.309060e-06 0.000000e+00 1.413201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 894 +CD2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.171071e-06 ; 0.348151 -3.171071e-06 0.000000e+00 1.853700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 877 895 +CD2_Lyso_114 C_Lyso_116 1 0.000000e+00 3.037731e-06 ; 0.346907 -3.037731e-06 0.000000e+00 4.353352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 896 +CD2_Lyso_114 O_Lyso_116 1 0.000000e+00 1.180220e-06 ; 0.320625 -1.180220e-06 0.000000e+00 7.891182e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 897 CD2_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.518744e-05 ; 0.396695 -1.518744e-05 1.727927e-03 5.040080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 899 CD2_Lyso_114 CB_Lyso_117 1 3.594896e-03 2.043352e-05 ; 0.422451 1.581137e-01 1.342660e-01 6.406407e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 900 CD2_Lyso_114 OG_Lyso_117 1 1.230795e-03 2.043177e-06 ; 0.344102 1.853555e-01 1.274407e-01 3.599957e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 901 CD2_Lyso_114 CG_Lyso_118 1 5.917026e-03 7.003787e-05 ; 0.477388 1.249724e-01 3.193398e-02 2.883117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 907 -CD2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.396688e-05 ; 0.393935 -1.396688e-05 9.108175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1026 -CD2_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.801772e-06 ; 0.379065 -8.801772e-06 1.126125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1027 CD2_Lyso_114 O_Lyso_132 1 7.525339e-04 1.490058e-06 ; 0.354361 9.501433e-02 8.967298e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1032 CD2_Lyso_114 CA_Lyso_133 1 5.905763e-03 3.250984e-05 ; 0.420200 2.682114e-01 2.512262e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1034 CD2_Lyso_114 CB_Lyso_133 1 4.527446e-03 3.565130e-05 ; 0.446036 1.437378e-01 2.290037e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1035 @@ -49520,23 +55808,34 @@ CD2_Lyso_114 CD1_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e- CD2_Lyso_114 CD2_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e-01 8.710104e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 877 1038 CD2_Lyso_114 C_Lyso_133 1 2.421965e-03 1.315995e-05 ; 0.419290 1.114350e-01 1.229953e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1039 CD2_Lyso_114 O_Lyso_133 1 9.945458e-04 2.353021e-06 ; 0.365034 1.050906e-01 1.088600e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1040 -CD2_Lyso_114 C_Lyso_135 1 0.000000e+00 4.233085e-06 ; 0.356633 -4.233085e-06 2.351750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1053 -CD2_Lyso_114 O_Lyso_135 1 0.000000e+00 8.353731e-07 ; 0.311523 -8.353731e-07 1.347917e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1054 CD2_Lyso_114 CA_Lyso_136 1 9.836852e-03 1.254955e-04 ; 0.483387 1.927633e-01 5.882293e-02 1.984500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1056 CD2_Lyso_114 CB_Lyso_136 1 5.314682e-03 2.302401e-05 ; 0.403754 3.066999e-01 5.268804e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1057 CD2_Lyso_114 OG_Lyso_136 1 8.151381e-04 1.034552e-06 ; 0.329044 1.605647e-01 3.165662e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 1058 CD2_Lyso_114 CB_Lyso_138 1 3.636013e-03 3.651587e-05 ; 0.464490 9.051264e-02 8.223205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1074 -CD2_Lyso_114 CG_Lyso_138 1 0.000000e+00 4.129825e-06 ; 0.355900 -4.129825e-06 3.050000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1075 -CD2_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.871817e-06 ; 0.345287 -2.871817e-06 7.241875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1077 CD2_Lyso_114 CE3_Lyso_138 1 2.409074e-03 1.396649e-05 ; 0.423844 1.038850e-01 1.063637e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1080 +CE1_Lyso_114 C_Lyso_114 1 0.000000e+00 2.171888e-06 ; 0.337342 -2.171888e-06 0.000000e+00 1.791615e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 881 +CE1_Lyso_114 O_Lyso_114 1 0.000000e+00 6.339599e-07 ; 0.304442 -6.339599e-07 0.000000e+00 6.185156e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 882 +CE1_Lyso_114 N_Lyso_115 1 0.000000e+00 1.103992e-06 ; 0.318846 -1.103992e-06 0.000000e+00 6.685996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 883 +CE1_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.634801e-06 ; 0.381933 -9.634801e-06 0.000000e+00 8.589914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 884 +CE1_Lyso_114 CB_Lyso_115 1 0.000000e+00 8.193837e-06 ; 0.376811 -8.193837e-06 0.000000e+00 3.293697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 885 +CE1_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.253846e-06 ; 0.322246 -1.253846e-06 0.000000e+00 1.426433e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 886 +CE1_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.690612e-06 ; 0.359696 -4.690612e-06 0.000000e+00 1.377888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 887 +CE1_Lyso_114 C_Lyso_115 1 0.000000e+00 1.688999e-06 ; 0.330346 -1.688999e-06 0.000000e+00 4.142939e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 888 +CE1_Lyso_114 O_Lyso_115 1 0.000000e+00 1.804132e-06 ; 0.332166 -1.804132e-06 0.000000e+00 7.549743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 889 +CE1_Lyso_114 N_Lyso_116 1 0.000000e+00 5.760422e-07 ; 0.302021 -5.760422e-07 0.000000e+00 6.013312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 890 +CE1_Lyso_114 CA_Lyso_116 1 0.000000e+00 1.072248e-05 ; 0.385352 -1.072248e-05 0.000000e+00 3.521391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 891 +CE1_Lyso_114 CB_Lyso_116 1 0.000000e+00 8.023879e-06 ; 0.376154 -8.023879e-06 0.000000e+00 2.182587e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 892 +CE1_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.533501e-06 ; 0.327698 -1.533501e-06 0.000000e+00 1.372151e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 893 +CE1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.693658e-06 ; 0.330422 -1.693658e-06 0.000000e+00 1.210414e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 894 +CE1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.350851e-06 ; 0.357449 -4.350851e-06 0.000000e+00 1.629308e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 878 895 +CE1_Lyso_114 C_Lyso_116 1 0.000000e+00 2.976246e-06 ; 0.346316 -2.976246e-06 0.000000e+00 3.729017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 896 +CE1_Lyso_114 O_Lyso_116 1 0.000000e+00 1.602955e-06 ; 0.328910 -1.602955e-06 0.000000e+00 5.608407e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 897 +CE1_Lyso_114 CA_Lyso_117 1 0.000000e+00 9.255365e-06 ; 0.380656 -9.255365e-06 0.000000e+00 6.426060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 899 CE1_Lyso_114 CB_Lyso_117 1 0.000000e+00 3.943885e-06 ; 0.354536 -3.943885e-06 5.392120e-03 6.888320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 900 -CE1_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.737135e-06 ; 0.331121 -1.737135e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 901 -CE1_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.708616e-05 ; 0.400609 -1.708616e-05 4.940725e-04 3.732937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 907 -CE1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 908 -CE1_Lyso_114 CD2_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 909 -CE1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.520462e-05 ; 0.396733 -1.520462e-05 4.897550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1026 -CE1_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.583702e-06 ; 0.328579 -1.583702e-06 3.617500e-06 1.909000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1029 -CE1_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.205579e-06 ; 0.348465 -3.205579e-06 3.113675e-04 2.226750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 878 1030 +CE1_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.325669e-06 ; 0.323745 -1.325669e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 901 +CE1_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.492888e-05 ; 0.396128 -1.492888e-05 0.000000e+00 3.691930e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 907 +CE1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 908 +CE1_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 909 CE1_Lyso_114 O_Lyso_132 1 5.660589e-04 7.773712e-07 ; 0.333397 1.030469e-01 1.046621e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1032 CE1_Lyso_114 CA_Lyso_133 1 4.096856e-03 1.587737e-05 ; 0.396328 2.642792e-01 2.329183e-01 3.772000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1034 CE1_Lyso_114 CB_Lyso_133 1 5.243200e-03 3.548949e-05 ; 0.434928 1.936570e-01 5.984330e-02 3.017000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1035 @@ -49545,30 +55844,41 @@ CE1_Lyso_114 CD1_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e- CE1_Lyso_114 CD2_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e-01 4.943549e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 1038 CE1_Lyso_114 C_Lyso_133 1 1.606034e-03 5.512527e-06 ; 0.388388 1.169765e-01 1.368355e-02 9.392500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1039 CE1_Lyso_114 O_Lyso_133 1 7.016224e-04 8.494413e-07 ; 0.326466 1.448817e-01 2.341002e-02 2.175000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1040 -CE1_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.409487e-05 ; 0.394235 -1.409487e-05 8.542200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1047 CE1_Lyso_114 O_Lyso_135 1 7.442708e-04 1.276322e-06 ; 0.345970 1.085030e-01 1.162481e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1054 CE1_Lyso_114 CA_Lyso_136 1 8.066941e-03 5.635137e-05 ; 0.437219 2.887043e-01 3.726693e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1056 CE1_Lyso_114 CB_Lyso_136 1 1.678035e-03 2.241918e-06 ; 0.331871 3.139949e-01 6.062835e-01 4.996000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1057 CE1_Lyso_114 OG_Lyso_136 1 9.363347e-04 7.500514e-07 ; 0.304750 2.922208e-01 3.987594e-01 2.501750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 1058 -CE1_Lyso_114 N_Lyso_138 1 0.000000e+00 1.809145e-06 ; 0.332243 -1.809145e-06 3.904350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 1072 CE1_Lyso_114 CA_Lyso_138 1 9.417464e-03 1.145237e-04 ; 0.479542 1.936032e-01 5.978144e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1073 CE1_Lyso_114 CB_Lyso_138 1 5.082936e-03 2.149591e-05 ; 0.402137 3.004785e-01 4.674339e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1074 CE1_Lyso_114 CG_Lyso_138 1 3.823849e-03 1.653503e-05 ; 0.403631 2.210734e-01 1.014223e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1075 CE1_Lyso_114 CD1_Lyso_138 1 1.496297e-03 7.737586e-06 ; 0.415845 7.233862e-02 5.796440e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1076 CE1_Lyso_114 CD2_Lyso_138 1 3.291420e-03 1.197244e-05 ; 0.392163 2.262164e-01 1.119731e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1077 -CE1_Lyso_114 NE1_Lyso_138 1 0.000000e+00 1.985060e-06 ; 0.334822 -1.985060e-06 1.409832e-03 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 878 1078 CE1_Lyso_114 CE2_Lyso_138 1 2.094884e-03 1.120010e-05 ; 0.418161 9.795757e-02 9.489825e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1079 CE1_Lyso_114 CE3_Lyso_138 1 2.361446e-03 5.425282e-06 ; 0.363251 2.569648e-01 2.023379e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1080 -CE1_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.695727e-06 ; 0.343471 -2.695727e-06 1.128222e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1081 CE1_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e-01 5.291564e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1082 +CE2_Lyso_114 C_Lyso_114 1 0.000000e+00 2.171888e-06 ; 0.337342 -2.171888e-06 0.000000e+00 1.791615e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 881 +CE2_Lyso_114 O_Lyso_114 1 0.000000e+00 6.339599e-07 ; 0.304442 -6.339599e-07 0.000000e+00 6.185156e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 882 +CE2_Lyso_114 N_Lyso_115 1 0.000000e+00 1.103992e-06 ; 0.318846 -1.103992e-06 0.000000e+00 6.685996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 883 +CE2_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.634801e-06 ; 0.381933 -9.634801e-06 0.000000e+00 8.589914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 884 +CE2_Lyso_114 CB_Lyso_115 1 0.000000e+00 8.193837e-06 ; 0.376811 -8.193837e-06 0.000000e+00 3.293697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 885 +CE2_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.253846e-06 ; 0.322246 -1.253846e-06 0.000000e+00 1.426433e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 886 +CE2_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.690612e-06 ; 0.359696 -4.690612e-06 0.000000e+00 1.377888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 887 +CE2_Lyso_114 C_Lyso_115 1 0.000000e+00 1.688999e-06 ; 0.330346 -1.688999e-06 0.000000e+00 4.142939e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 888 +CE2_Lyso_114 O_Lyso_115 1 0.000000e+00 1.804132e-06 ; 0.332166 -1.804132e-06 0.000000e+00 7.549743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 889 +CE2_Lyso_114 N_Lyso_116 1 0.000000e+00 5.760422e-07 ; 0.302021 -5.760422e-07 0.000000e+00 6.013312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 890 +CE2_Lyso_114 CA_Lyso_116 1 0.000000e+00 1.072248e-05 ; 0.385352 -1.072248e-05 0.000000e+00 3.521391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 891 +CE2_Lyso_114 CB_Lyso_116 1 0.000000e+00 8.023879e-06 ; 0.376154 -8.023879e-06 0.000000e+00 2.182587e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 892 +CE2_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.533501e-06 ; 0.327698 -1.533501e-06 0.000000e+00 1.372151e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 893 +CE2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.693658e-06 ; 0.330422 -1.693658e-06 0.000000e+00 1.210414e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 894 +CE2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.350851e-06 ; 0.357449 -4.350851e-06 0.000000e+00 1.629308e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 879 895 +CE2_Lyso_114 C_Lyso_116 1 0.000000e+00 2.976246e-06 ; 0.346316 -2.976246e-06 0.000000e+00 3.729017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 896 +CE2_Lyso_114 O_Lyso_116 1 0.000000e+00 1.602955e-06 ; 0.328910 -1.602955e-06 0.000000e+00 5.608407e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 897 +CE2_Lyso_114 CA_Lyso_117 1 0.000000e+00 9.255365e-06 ; 0.380656 -9.255365e-06 0.000000e+00 6.426060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 899 CE2_Lyso_114 CB_Lyso_117 1 0.000000e+00 3.943885e-06 ; 0.354536 -3.943885e-06 5.392120e-03 6.888320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 900 -CE2_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.737135e-06 ; 0.331121 -1.737135e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 901 -CE2_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.708616e-05 ; 0.400609 -1.708616e-05 4.940725e-04 3.732937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 907 -CE2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 908 -CE2_Lyso_114 CD2_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 909 -CE2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.520462e-05 ; 0.396733 -1.520462e-05 4.897550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1026 -CE2_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.583702e-06 ; 0.328579 -1.583702e-06 3.617500e-06 1.909000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1029 -CE2_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.205579e-06 ; 0.348465 -3.205579e-06 3.113675e-04 2.226750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 879 1030 +CE2_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.325669e-06 ; 0.323745 -1.325669e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 901 +CE2_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.492888e-05 ; 0.396128 -1.492888e-05 0.000000e+00 3.691930e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 907 +CE2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 908 +CE2_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 909 CE2_Lyso_114 O_Lyso_132 1 5.660589e-04 7.773712e-07 ; 0.333397 1.030469e-01 1.046621e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1032 CE2_Lyso_114 CA_Lyso_133 1 4.096856e-03 1.587737e-05 ; 0.396328 2.642792e-01 2.329183e-01 3.772000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1034 CE2_Lyso_114 CB_Lyso_133 1 5.243200e-03 3.548949e-05 ; 0.434928 1.936570e-01 5.984330e-02 3.017000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1035 @@ -49577,25 +55887,40 @@ CE2_Lyso_114 CD1_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e- CE2_Lyso_114 CD2_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e-01 4.943549e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 1038 CE2_Lyso_114 C_Lyso_133 1 1.606034e-03 5.512527e-06 ; 0.388388 1.169765e-01 1.368355e-02 9.392500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1039 CE2_Lyso_114 O_Lyso_133 1 7.016224e-04 8.494413e-07 ; 0.326466 1.448817e-01 2.341002e-02 2.175000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1040 -CE2_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.409487e-05 ; 0.394235 -1.409487e-05 8.542200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1047 CE2_Lyso_114 O_Lyso_135 1 7.442708e-04 1.276322e-06 ; 0.345970 1.085030e-01 1.162481e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1054 CE2_Lyso_114 CA_Lyso_136 1 8.066941e-03 5.635137e-05 ; 0.437219 2.887043e-01 3.726693e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1056 CE2_Lyso_114 CB_Lyso_136 1 1.678035e-03 2.241918e-06 ; 0.331871 3.139949e-01 6.062835e-01 4.996000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1057 CE2_Lyso_114 OG_Lyso_136 1 9.363347e-04 7.500514e-07 ; 0.304750 2.922208e-01 3.987594e-01 2.501750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 1058 -CE2_Lyso_114 N_Lyso_138 1 0.000000e+00 1.809145e-06 ; 0.332243 -1.809145e-06 3.904350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 1072 CE2_Lyso_114 CA_Lyso_138 1 9.417464e-03 1.145237e-04 ; 0.479542 1.936032e-01 5.978144e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1073 CE2_Lyso_114 CB_Lyso_138 1 5.082936e-03 2.149591e-05 ; 0.402137 3.004785e-01 4.674339e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1074 CE2_Lyso_114 CG_Lyso_138 1 3.823849e-03 1.653503e-05 ; 0.403631 2.210734e-01 1.014223e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1075 CE2_Lyso_114 CD1_Lyso_138 1 1.496297e-03 7.737586e-06 ; 0.415845 7.233862e-02 5.796440e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1076 CE2_Lyso_114 CD2_Lyso_138 1 3.291420e-03 1.197244e-05 ; 0.392163 2.262164e-01 1.119731e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1077 -CE2_Lyso_114 NE1_Lyso_138 1 0.000000e+00 1.985060e-06 ; 0.334822 -1.985060e-06 1.409832e-03 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 879 1078 CE2_Lyso_114 CE2_Lyso_138 1 2.094884e-03 1.120010e-05 ; 0.418161 9.795757e-02 9.489825e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1079 CE2_Lyso_114 CE3_Lyso_138 1 2.361446e-03 5.425282e-06 ; 0.363251 2.569648e-01 2.023379e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1080 -CE2_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.695727e-06 ; 0.343471 -2.695727e-06 1.128222e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1081 CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e-01 5.291564e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1082 - CZ_Lyso_114 C_Lyso_132 1 0.000000e+00 4.508519e-06 ; 0.358511 -4.508519e-06 1.175500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1031 - CZ_Lyso_114 O_Lyso_132 1 0.000000e+00 1.027009e-06 ; 0.316931 -1.027009e-06 2.959400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 1032 - CZ_Lyso_114 N_Lyso_133 1 0.000000e+00 1.907754e-06 ; 0.333716 -1.907754e-06 2.545475e-04 2.499250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1033 + CZ_Lyso_114 C_Lyso_114 1 0.000000e+00 1.169218e-06 ; 0.320375 -1.169218e-06 0.000000e+00 1.927969e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 881 + CZ_Lyso_114 O_Lyso_114 1 0.000000e+00 3.593883e-07 ; 0.290378 -3.593883e-07 0.000000e+00 1.335916e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 882 + CZ_Lyso_114 N_Lyso_115 1 0.000000e+00 5.766419e-07 ; 0.302048 -5.766419e-07 0.000000e+00 1.108735e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 883 + CZ_Lyso_114 CA_Lyso_115 1 0.000000e+00 6.939978e-06 ; 0.371632 -6.939978e-06 0.000000e+00 2.879107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 884 + CZ_Lyso_114 CB_Lyso_115 1 0.000000e+00 6.140872e-06 ; 0.367863 -6.140872e-06 0.000000e+00 1.434640e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 885 + CZ_Lyso_114 OG1_Lyso_115 1 0.000000e+00 8.943153e-07 ; 0.313298 -8.943153e-07 0.000000e+00 8.649317e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 886 + CZ_Lyso_114 CG2_Lyso_115 1 0.000000e+00 3.197782e-06 ; 0.348394 -3.197782e-06 0.000000e+00 7.731482e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 887 + CZ_Lyso_114 C_Lyso_115 1 0.000000e+00 1.180642e-06 ; 0.320634 -1.180642e-06 0.000000e+00 1.585698e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 888 + CZ_Lyso_114 O_Lyso_115 1 0.000000e+00 1.262380e-06 ; 0.322428 -1.262380e-06 0.000000e+00 5.045922e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 889 + CZ_Lyso_114 CA_Lyso_116 1 0.000000e+00 7.769021e-06 ; 0.375143 -7.769021e-06 0.000000e+00 2.066204e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 891 + CZ_Lyso_114 CB_Lyso_116 1 0.000000e+00 6.142001e-06 ; 0.367868 -6.142001e-06 0.000000e+00 1.591632e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 892 + CZ_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.751581e-06 ; 0.331349 -1.751581e-06 0.000000e+00 7.561220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 893 + CZ_Lyso_114 OD1_Lyso_116 1 0.000000e+00 7.747041e-07 ; 0.309572 -7.747041e-07 0.000000e+00 7.575292e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 894 + CZ_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.963564e-06 ; 0.346193 -2.963564e-06 0.000000e+00 1.116730e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 880 895 + CZ_Lyso_114 C_Lyso_116 1 0.000000e+00 2.773344e-06 ; 0.344284 -2.773344e-06 0.000000e+00 2.237350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 896 + CZ_Lyso_114 O_Lyso_116 1 0.000000e+00 9.672763e-07 ; 0.315352 -9.672763e-07 0.000000e+00 4.373350e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 897 + CZ_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.554041e-05 ; 0.397456 -1.554041e-05 0.000000e+00 5.016280e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 899 + CZ_Lyso_114 CB_Lyso_117 1 0.000000e+00 4.884984e-06 ; 0.360915 -4.884984e-06 0.000000e+00 6.329842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 900 + CZ_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.354742e-06 ; 0.324331 -1.354742e-06 0.000000e+00 4.875970e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 901 + CZ_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.507096e-05 ; 0.396441 -1.507096e-05 0.000000e+00 3.964450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 907 + CZ_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.215656e-06 ; 0.362891 -5.215656e-06 0.000000e+00 2.837555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 908 + CZ_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.215656e-06 ; 0.362891 -5.215656e-06 0.000000e+00 2.837555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 909 CZ_Lyso_114 CA_Lyso_133 1 4.672881e-03 2.560130e-05 ; 0.419868 2.132296e-01 8.721345e-02 7.519750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1034 CZ_Lyso_114 CB_Lyso_133 1 2.955193e-03 1.923191e-05 ; 0.432089 1.135244e-01 1.280413e-02 3.562250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1035 CZ_Lyso_114 CG_Lyso_133 1 9.898999e-03 9.752877e-05 ; 0.463010 2.511828e-01 1.810326e-01 7.502750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1036 @@ -49603,15 +55928,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CZ_Lyso_114 CD2_Lyso_133 1 1.491523e-03 3.102881e-06 ; 0.357291 1.792400e-01 4.534535e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 1038 CZ_Lyso_114 C_Lyso_133 1 1.440541e-03 6.011005e-06 ; 0.401239 8.630665e-02 7.583885e-03 2.135500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1039 CZ_Lyso_114 O_Lyso_133 1 9.553416e-04 1.695673e-06 ; 0.347961 1.345598e-01 1.919297e-02 2.501000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 1040 - CZ_Lyso_114 C_Lyso_135 1 0.000000e+00 2.976993e-06 ; 0.346323 -2.976993e-06 5.557100e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1053 - CZ_Lyso_114 N_Lyso_136 1 0.000000e+00 1.812405e-06 ; 0.332293 -1.812405e-06 3.849525e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1055 CZ_Lyso_114 CA_Lyso_136 1 8.784086e-03 6.495349e-05 ; 0.441385 2.969824e-01 4.370217e-01 5.003250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1056 CZ_Lyso_114 CB_Lyso_136 1 2.004892e-03 2.981224e-06 ; 0.337845 3.370756e-01 9.452802e-01 7.486750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1057 CZ_Lyso_114 OG_Lyso_136 1 1.459292e-03 1.759605e-06 ; 0.326246 3.025585e-01 4.865221e-01 5.001000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 1058 - CZ_Lyso_114 C_Lyso_136 1 0.000000e+00 2.761744e-06 ; 0.344164 -2.761744e-06 9.554525e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1059 - CZ_Lyso_114 N_Lyso_137 1 0.000000e+00 1.683163e-06 ; 0.330251 -1.683163e-06 6.743725e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1061 - CZ_Lyso_114 CA_Lyso_137 1 0.000000e+00 1.499915e-05 ; 0.396283 -1.499915e-05 5.428850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1062 - CZ_Lyso_114 CB_Lyso_137 1 0.000000e+00 7.360166e-06 ; 0.373457 -7.360166e-06 4.992075e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1063 CZ_Lyso_114 CA_Lyso_138 1 1.330268e-02 1.538604e-04 ; 0.475552 2.875355e-01 3.643808e-01 2.264000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1073 CZ_Lyso_114 CB_Lyso_138 1 3.130769e-03 7.369716e-06 ; 0.364726 3.324997e-01 8.656057e-01 2.532750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1074 CZ_Lyso_114 CG_Lyso_138 1 3.041449e-03 7.862792e-06 ; 0.370467 2.941198e-01 4.136002e-01 2.500250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1075 @@ -49630,8 +55949,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- C_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.285696e-05 ; 0.391226 -1.285696e-05 5.231274e-01 2.562693e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 881 892 C_Lyso_114 CG_Lyso_116 1 0.000000e+00 8.999558e-06 ; 0.379768 -8.999558e-06 2.457327e-02 7.031647e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 881 893 C_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.407877e-07 ; 0.295361 -4.407877e-07 4.959946e-02 5.633037e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 894 - C_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.942292e-06 ; 0.354524 -3.942292e-06 3.236250e-05 8.781700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 881 895 + C_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.435281e-06 ; 0.340575 -2.435281e-06 3.236250e-05 8.781700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 881 895 C_Lyso_114 C_Lyso_116 1 2.696848e-03 1.289968e-05 ; 0.410475 1.409529e-01 9.867278e-01 6.550249e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 881 896 + C_Lyso_114 O_Lyso_116 1 0.000000e+00 5.491653e-07 ; 0.300821 -5.491653e-07 0.000000e+00 4.526884e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 897 C_Lyso_114 N_Lyso_117 1 1.831692e-03 3.663107e-06 ; 0.354949 2.289788e-01 9.994419e-01 1.219518e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 881 898 C_Lyso_114 CA_Lyso_117 1 4.513917e-03 2.451831e-05 ; 0.419266 2.077575e-01 9.994964e-01 1.834669e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 881 899 C_Lyso_114 CB_Lyso_117 1 3.948209e-03 1.844157e-05 ; 0.408852 2.113210e-01 9.578571e-01 1.641713e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 881 900 @@ -49643,12 +55963,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- C_Lyso_114 CG_Lyso_118 1 2.727857e-03 5.472166e-06 ; 0.355132 3.399571e-01 9.991740e-01 7.461200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 881 907 C_Lyso_114 CD1_Lyso_118 1 2.750466e-03 5.573062e-06 ; 0.355725 3.393585e-01 9.877324e-01 5.859800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 908 C_Lyso_114 CD2_Lyso_118 1 2.750466e-03 5.573062e-06 ; 0.355725 3.393585e-01 9.877324e-01 5.859800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 909 - C_Lyso_114 OD1_Lyso_132 1 0.000000e+00 8.300560e-07 ; 0.311357 -8.300560e-07 1.405830e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 1029 - C_Lyso_114 CD1_Lyso_133 1 0.000000e+00 5.655528e-06 ; 0.365347 -5.655528e-06 3.979800e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 1037 - C_Lyso_114 CD2_Lyso_133 1 0.000000e+00 5.655528e-06 ; 0.365347 -5.655528e-06 3.979800e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 1038 O_Lyso_114 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 882 O_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.534802e-05 ; 0.397043 -1.534802e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 882 885 - O_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.164176e-06 ; 0.320259 -1.164176e-06 2.667175e-04 7.036398e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 882 886 + O_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.070481e-06 ; 0.318028 -1.070481e-06 2.667175e-04 7.036398e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 882 886 O_Lyso_114 CG2_Lyso_115 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.724337e-02 3.297480e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 887 O_Lyso_114 C_Lyso_115 1 0.000000e+00 3.764875e-07 ; 0.291505 -3.764875e-07 9.999970e-01 9.984032e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 888 O_Lyso_114 O_Lyso_115 1 0.000000e+00 2.401880e-06 ; 0.340183 -2.401880e-06 9.999974e-01 9.672360e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 889 @@ -49657,6 +55974,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.788145e-05 ; 0.402130 -1.788145e-05 1.526004e-01 2.505767e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 882 892 O_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.488110e-05 ; 0.396022 -1.488110e-05 6.383475e-03 1.418892e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 893 O_Lyso_114 OD1_Lyso_116 1 0.000000e+00 6.471493e-06 ; 0.369474 -6.471493e-06 5.796160e-02 3.004612e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 894 + O_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.856509e-06 ; 0.345133 -2.856509e-06 0.000000e+00 1.325485e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 882 895 O_Lyso_114 C_Lyso_116 1 8.604947e-04 1.192066e-06 ; 0.333881 1.552874e-01 9.981101e-01 5.028587e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 896 O_Lyso_114 O_Lyso_116 1 1.952043e-03 9.746739e-06 ; 0.413423 9.773712e-02 9.057212e-01 1.381046e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 897 O_Lyso_114 N_Lyso_117 1 2.986146e-04 1.084907e-07 ; 0.267124 2.054801e-01 9.991742e-01 1.916240e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 882 898 @@ -49671,9 +55989,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 CG_Lyso_118 1 9.702621e-04 6.945926e-07 ; 0.299093 3.388348e-01 9.996642e-01 1.473062e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 882 907 O_Lyso_114 CD1_Lyso_118 1 1.718338e-03 2.178108e-06 ; 0.328974 3.389050e-01 9.791505e-01 8.929000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 908 O_Lyso_114 CD2_Lyso_118 1 1.718338e-03 2.178108e-06 ; 0.328974 3.389050e-01 9.791505e-01 8.929000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 909 - O_Lyso_114 C_Lyso_118 1 0.000000e+00 8.497302e-07 ; 0.311966 -8.497302e-07 1.203185e-03 2.493000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 910 O_Lyso_114 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 911 - O_Lyso_114 N_Lyso_119 1 0.000000e+00 8.059855e-07 ; 0.310595 -8.059855e-07 1.691750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 882 912 O_Lyso_114 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 922 O_Lyso_114 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 930 O_Lyso_114 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 938 @@ -49695,8 +56011,6 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1024 O_Lyso_114 OD1_Lyso_132 1 2.441477e-03 1.007202e-05 ; 0.400477 1.479546e-01 2.483602e-02 7.250000e-08 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 1029 O_Lyso_114 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1032 - O_Lyso_114 CD1_Lyso_133 1 0.000000e+00 1.573635e-06 ; 0.328404 -1.573635e-06 1.064285e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 1037 - O_Lyso_114 CD2_Lyso_133 1 0.000000e+00 1.573635e-06 ; 0.328404 -1.573635e-06 1.064285e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 1038 O_Lyso_114 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1040 O_Lyso_114 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1045 O_Lyso_114 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1054 @@ -49737,11 +56051,11 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- N_Lyso_115 CB_Lyso_116 1 0.000000e+00 5.949820e-06 ; 0.366895 -5.949820e-06 2.649680e-01 2.063457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 883 892 N_Lyso_115 CG_Lyso_116 1 0.000000e+00 5.581021e-07 ; 0.301226 -5.581021e-07 3.437640e-03 2.393627e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 883 893 N_Lyso_115 OD1_Lyso_116 1 0.000000e+00 1.036224e-06 ; 0.317167 -1.036224e-06 2.229994e-02 1.912258e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 883 894 - N_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.055059e-06 ; 0.317643 -1.055059e-06 1.319942e-03 2.821158e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 883 895 + N_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.034859e-06 ; 0.317132 -1.034859e-06 1.319942e-03 2.821158e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 883 895 N_Lyso_115 C_Lyso_116 1 1.542071e-03 8.029593e-06 ; 0.416324 7.403805e-02 1.477711e-01 3.555131e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 883 896 + N_Lyso_115 O_Lyso_116 1 0.000000e+00 1.837947e-07 ; 0.274596 -1.837947e-07 0.000000e+00 1.122575e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 883 897 N_Lyso_115 N_Lyso_117 1 3.259021e-03 1.174321e-05 ; 0.391546 2.261141e-01 2.424226e-01 3.125675e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 883 898 N_Lyso_115 CA_Lyso_117 1 1.097027e-02 1.238226e-04 ; 0.473620 2.429822e-01 1.855426e-01 1.729212e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 883 899 - N_Lyso_115 OG_Lyso_117 1 0.000000e+00 7.994481e-07 ; 0.310384 -7.994481e-07 3.738175e-04 8.032375e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 883 901 N_Lyso_115 N_Lyso_118 1 2.662252e-03 1.042349e-05 ; 0.397003 1.699907e-01 3.795222e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 883 904 N_Lyso_115 CA_Lyso_118 1 1.258845e-02 1.321566e-04 ; 0.467936 2.997750e-01 4.611487e-01 4.100000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 883 905 N_Lyso_115 CB_Lyso_118 1 6.051091e-03 2.734749e-05 ; 0.406612 3.347263e-01 9.035001e-01 4.942250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 883 906 @@ -49759,6 +56073,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CA_Lyso_115 CB_Lyso_117 1 0.000000e+00 5.668725e-05 ; 0.442715 -5.668725e-05 2.450949e-01 1.166367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 884 900 CA_Lyso_115 OG_Lyso_117 1 0.000000e+00 3.285293e-06 ; 0.349179 -3.285293e-06 1.916437e-03 3.949685e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 884 901 CA_Lyso_115 C_Lyso_117 1 1.042817e-02 1.407409e-04 ; 0.487943 1.931683e-01 5.890152e-01 1.431608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 884 902 + CA_Lyso_115 O_Lyso_117 1 0.000000e+00 2.309195e-06 ; 0.339069 -2.309195e-06 0.000000e+00 2.440910e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 884 903 CA_Lyso_115 N_Lyso_118 1 5.696096e-03 2.572958e-05 ; 0.406577 3.152550e-01 9.934503e-01 2.304460e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 904 CA_Lyso_115 CA_Lyso_118 1 8.222570e-03 6.457411e-05 ; 0.445836 2.617560e-01 9.961954e-01 6.469290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 884 905 CA_Lyso_115 CB_Lyso_118 1 2.817179e-03 7.460484e-06 ; 0.371956 2.659511e-01 9.967871e-01 5.971125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 884 906 @@ -49775,22 +56090,26 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CA_Lyso_115 CZ_Lyso_119 1 5.951089e-03 4.137434e-05 ; 0.436874 2.139941e-01 8.850595e-02 1.266392e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 884 918 CA_Lyso_115 NH1_Lyso_119 1 3.765545e-03 1.549992e-05 ; 0.400329 2.287000e-01 1.174543e-01 9.681175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 919 CA_Lyso_115 NH2_Lyso_119 1 3.765545e-03 1.549992e-05 ; 0.400329 2.287000e-01 1.174543e-01 9.681175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 920 - CA_Lyso_115 ND2_Lyso_132 1 0.000000e+00 1.814308e-05 ; 0.402617 -1.814308e-05 1.118000e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 884 1030 CB_Lyso_115 CA_Lyso_116 1 0.000000e+00 4.185220e-05 ; 0.431661 -4.185220e-05 9.999895e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 891 CB_Lyso_115 CB_Lyso_116 1 0.000000e+00 1.983049e-05 ; 0.405612 -1.983049e-05 9.995244e-01 9.254623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 892 CB_Lyso_115 CG_Lyso_116 1 2.378259e-03 1.931758e-05 ; 0.448348 7.319911e-02 4.708645e-01 1.151259e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 893 CB_Lyso_115 OD1_Lyso_116 1 9.838744e-04 2.882553e-06 ; 0.378274 8.395412e-02 3.395606e-01 6.750176e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 894 CB_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.419118e-05 ; 0.394459 -1.419118e-05 1.747425e-01 7.596981e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 885 895 CB_Lyso_115 C_Lyso_116 1 0.000000e+00 4.027715e-05 ; 0.430284 -4.027715e-05 8.218817e-01 7.756263e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 896 + CB_Lyso_115 O_Lyso_116 1 0.000000e+00 4.438190e-06 ; 0.358042 -4.438190e-06 0.000000e+00 3.733186e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 897 CB_Lyso_115 N_Lyso_117 1 0.000000e+00 6.540200e-06 ; 0.369799 -6.540200e-06 2.299650e-03 1.698509e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 898 - CB_Lyso_115 CA_Lyso_117 1 0.000000e+00 7.504922e-05 ; 0.453188 -7.504922e-05 3.593900e-04 2.678810e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 899 - CB_Lyso_115 N_Lyso_118 1 0.000000e+00 8.941525e-06 ; 0.379563 -8.941525e-06 1.092560e-03 3.556550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 904 + CB_Lyso_115 CA_Lyso_117 1 0.000000e+00 6.113541e-05 ; 0.445510 -6.113541e-05 3.593900e-04 2.678810e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 899 + CB_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.843004e-05 ; 0.417973 -2.843004e-05 0.000000e+00 1.177192e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 900 + CB_Lyso_115 OG_Lyso_117 1 0.000000e+00 5.799305e-06 ; 0.366113 -5.799305e-06 0.000000e+00 5.592449e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 885 901 + CB_Lyso_115 C_Lyso_117 1 0.000000e+00 7.963046e-06 ; 0.375915 -7.963046e-06 0.000000e+00 3.194695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 902 + CB_Lyso_115 O_Lyso_117 1 0.000000e+00 6.377194e-06 ; 0.369022 -6.377194e-06 0.000000e+00 4.104551e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 903 + CB_Lyso_115 N_Lyso_118 1 0.000000e+00 8.621118e-06 ; 0.378411 -8.621118e-06 1.092560e-03 3.556550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 904 CB_Lyso_115 CA_Lyso_118 1 2.095868e-02 6.053399e-04 ; 0.553910 1.814130e-01 5.151550e-01 1.569909e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 905 CB_Lyso_115 CB_Lyso_118 1 1.211900e-02 1.570230e-04 ; 0.484636 2.338356e-01 8.828469e-01 9.811332e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 906 CB_Lyso_115 CG_Lyso_118 1 1.508344e-02 2.891171e-04 ; 0.517324 1.967285e-01 8.571933e-01 1.945469e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 907 CB_Lyso_115 CD1_Lyso_118 1 8.949917e-03 9.086653e-05 ; 0.465333 2.203809e-01 7.162144e-01 1.031159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 908 CB_Lyso_115 CD2_Lyso_118 1 8.949917e-03 9.086653e-05 ; 0.465333 2.203809e-01 7.162144e-01 1.031159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 909 - CB_Lyso_115 N_Lyso_119 1 0.000000e+00 8.351458e-06 ; 0.377410 -8.351458e-06 7.368500e-04 4.038900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 912 + CB_Lyso_115 O_Lyso_118 1 0.000000e+00 4.279332e-06 ; 0.356956 -4.279332e-06 0.000000e+00 1.756765e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 911 CB_Lyso_115 CA_Lyso_119 1 0.000000e+00 1.311115e-03 ; 0.575179 -1.311115e-03 6.013482e-03 1.989382e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 913 CB_Lyso_115 CB_Lyso_119 1 1.527571e-02 3.571078e-04 ; 0.534728 1.633591e-01 5.034839e-02 2.171692e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 914 CB_Lyso_115 CG_Lyso_119 1 1.070566e-02 1.848699e-04 ; 0.508404 1.549889e-01 8.648636e-02 4.382377e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 915 @@ -49799,6 +56118,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CB_Lyso_115 CZ_Lyso_119 1 2.796893e-03 1.097012e-05 ; 0.397121 1.782708e-01 1.213302e-01 3.927942e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 918 CB_Lyso_115 NH1_Lyso_119 1 1.644930e-03 3.307437e-06 ; 0.355269 2.045236e-01 1.497109e-01 2.924527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 919 CB_Lyso_115 NH2_Lyso_119 1 1.644930e-03 3.307437e-06 ; 0.355269 2.045236e-01 1.497109e-01 2.924527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 920 + CB_Lyso_115 CE_Lyso_120 1 0.000000e+00 2.637854e-05 ; 0.415372 -2.637854e-05 0.000000e+00 2.983365e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 928 OG1_Lyso_115 O_Lyso_115 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.545278e-01 7.603232e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 889 OG1_Lyso_115 N_Lyso_116 1 0.000000e+00 6.190772e-07 ; 0.303840 -6.190772e-07 8.073086e-01 6.781562e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 890 OG1_Lyso_115 CA_Lyso_116 1 0.000000e+00 5.006660e-06 ; 0.361656 -5.006660e-06 6.009149e-01 5.049921e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 891 @@ -49806,11 +56126,21 @@ OG1_Lyso_115 CB_Lyso_116 1 1.648848e-03 8.354632e-06 ; 0.414436 8.135309e- OG1_Lyso_115 CG_Lyso_116 1 8.109320e-04 1.874062e-06 ; 0.363608 8.772534e-02 1.601473e-01 2.960748e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 893 OG1_Lyso_115 OD1_Lyso_116 1 2.254960e-04 1.560238e-07 ; 0.297401 8.147549e-02 1.229111e-01 2.562729e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 894 OG1_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.107757e-06 ; 0.318936 -1.107757e-06 8.884501e-02 2.331008e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 886 895 -OG1_Lyso_115 CB_Lyso_118 1 0.000000e+00 3.279680e-06 ; 0.349129 -3.279680e-06 1.010607e-03 3.243930e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 906 +OG1_Lyso_115 C_Lyso_116 1 0.000000e+00 8.975917e-07 ; 0.313393 -8.975917e-07 0.000000e+00 9.338807e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 896 +OG1_Lyso_115 O_Lyso_116 1 0.000000e+00 6.053605e-07 ; 0.303274 -6.053605e-07 0.000000e+00 7.442449e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 897 +OG1_Lyso_115 N_Lyso_117 1 0.000000e+00 5.572083e-07 ; 0.301186 -5.572083e-07 0.000000e+00 2.419893e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 898 +OG1_Lyso_115 CA_Lyso_117 1 0.000000e+00 4.134126e-06 ; 0.355931 -4.134126e-06 0.000000e+00 3.978717e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 899 +OG1_Lyso_115 CB_Lyso_117 1 0.000000e+00 3.138375e-06 ; 0.347850 -3.138375e-06 0.000000e+00 2.895321e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 900 +OG1_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.037439e-06 ; 0.317198 -1.037439e-06 0.000000e+00 1.972179e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 886 901 +OG1_Lyso_115 C_Lyso_117 1 0.000000e+00 5.651909e-07 ; 0.301543 -5.651909e-07 0.000000e+00 7.227940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 902 +OG1_Lyso_115 O_Lyso_117 1 0.000000e+00 1.018215e-06 ; 0.316704 -1.018215e-06 0.000000e+00 1.569554e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 903 +OG1_Lyso_115 CA_Lyso_118 1 0.000000e+00 6.476811e-06 ; 0.369499 -6.476811e-06 0.000000e+00 3.355385e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 905 +OG1_Lyso_115 CB_Lyso_118 1 0.000000e+00 3.128770e-06 ; 0.347761 -3.128770e-06 1.010607e-03 3.243930e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 906 OG1_Lyso_115 CG_Lyso_118 1 0.000000e+00 6.962452e-06 ; 0.371732 -6.962452e-06 2.156790e-03 5.826117e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 907 OG1_Lyso_115 CD1_Lyso_118 1 1.599471e-03 7.386827e-06 ; 0.408082 8.658348e-02 1.746390e-02 3.300392e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 886 908 OG1_Lyso_115 CD2_Lyso_118 1 1.599471e-03 7.386827e-06 ; 0.408082 8.658348e-02 1.746390e-02 3.300392e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 886 909 -OG1_Lyso_115 CD_Lyso_119 1 0.000000e+00 4.315864e-06 ; 0.357209 -4.315864e-06 4.995000e-05 1.831255e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 916 +OG1_Lyso_115 CG_Lyso_119 1 0.000000e+00 2.803095e-06 ; 0.344590 -2.803095e-06 0.000000e+00 1.508780e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 915 +OG1_Lyso_115 CD_Lyso_119 1 0.000000e+00 2.885505e-06 ; 0.345423 -2.885505e-06 4.995000e-05 1.831255e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 916 OG1_Lyso_115 CZ_Lyso_119 1 1.233830e-03 3.257546e-06 ; 0.371768 1.168315e-01 1.364542e-02 1.361820e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 918 OG1_Lyso_115 NH1_Lyso_119 1 4.465413e-04 3.933625e-07 ; 0.309615 1.267273e-01 2.322637e-02 2.027330e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 919 OG1_Lyso_115 NH2_Lyso_119 1 4.465413e-04 3.933625e-07 ; 0.309615 1.267273e-01 2.322637e-02 2.027330e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 920 @@ -49821,13 +56151,20 @@ CG2_Lyso_115 CB_Lyso_116 1 0.000000e+00 4.120960e-05 ; 0.431105 -4.120960e- CG2_Lyso_115 CG_Lyso_116 1 0.000000e+00 1.284178e-05 ; 0.391188 -1.284178e-05 5.242946e-02 3.192606e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 893 CG2_Lyso_115 OD1_Lyso_116 1 0.000000e+00 1.162549e-05 ; 0.387958 -1.162549e-05 7.235392e-02 2.264066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 894 CG2_Lyso_115 ND2_Lyso_116 1 0.000000e+00 2.880018e-06 ; 0.345369 -2.880018e-06 2.035716e-02 2.321322e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 887 895 -CG2_Lyso_115 C_Lyso_116 1 0.000000e+00 7.957464e-06 ; 0.375893 -7.957464e-06 1.888500e-05 2.257907e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 896 +CG2_Lyso_115 C_Lyso_116 1 0.000000e+00 4.826238e-06 ; 0.360552 -4.826238e-06 1.888500e-05 2.257907e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 896 +CG2_Lyso_115 O_Lyso_116 1 0.000000e+00 3.244993e-06 ; 0.348820 -3.244993e-06 0.000000e+00 1.485127e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 897 +CG2_Lyso_115 N_Lyso_117 1 0.000000e+00 2.636050e-06 ; 0.342831 -2.636050e-06 0.000000e+00 6.081243e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 898 +CG2_Lyso_115 CA_Lyso_117 1 0.000000e+00 2.123438e-05 ; 0.407931 -2.123438e-05 0.000000e+00 1.117802e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 899 +CG2_Lyso_115 CB_Lyso_117 1 0.000000e+00 1.455660e-05 ; 0.395295 -1.455660e-05 0.000000e+00 5.858222e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 900 +CG2_Lyso_115 OG_Lyso_117 1 0.000000e+00 4.691509e-06 ; 0.359702 -4.691509e-06 0.000000e+00 3.250060e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 887 901 +CG2_Lyso_115 C_Lyso_117 1 0.000000e+00 3.247835e-06 ; 0.348845 -3.247835e-06 0.000000e+00 1.430421e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 902 +CG2_Lyso_115 O_Lyso_117 1 0.000000e+00 3.879101e-06 ; 0.354047 -3.879101e-06 0.000000e+00 1.989572e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 903 +CG2_Lyso_115 N_Lyso_118 1 0.000000e+00 2.907721e-06 ; 0.345644 -2.907721e-06 0.000000e+00 2.134710e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 904 CG2_Lyso_115 CA_Lyso_118 1 0.000000e+00 1.281989e-04 ; 0.473868 -1.281989e-04 1.398662e-02 8.303822e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 905 CG2_Lyso_115 CB_Lyso_118 1 6.588422e-03 5.960519e-05 ; 0.456475 1.820618e-01 2.049191e-01 6.167332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 906 CG2_Lyso_115 CG_Lyso_118 1 8.365567e-03 1.122459e-04 ; 0.487468 1.558692e-01 2.536128e-01 1.263504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 907 CG2_Lyso_115 CD1_Lyso_118 1 3.913659e-03 1.912708e-05 ; 0.411950 2.001969e-01 3.669820e-01 7.791212e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 908 CG2_Lyso_115 CD2_Lyso_118 1 3.913659e-03 1.912708e-05 ; 0.411950 2.001969e-01 3.669820e-01 7.791212e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 909 -CG2_Lyso_115 N_Lyso_119 1 0.000000e+00 5.192967e-06 ; 0.362759 -5.192967e-06 4.175000e-06 2.679825e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 912 CG2_Lyso_115 CB_Lyso_119 1 8.204364e-03 9.802821e-05 ; 0.478136 1.716638e-01 4.564601e-02 1.678082e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 914 CG2_Lyso_115 CG_Lyso_119 1 3.598915e-03 2.294598e-05 ; 0.430615 1.411161e-01 5.177659e-02 3.426335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 915 CG2_Lyso_115 CD_Lyso_119 1 1.364983e-03 3.932234e-06 ; 0.377212 1.184555e-01 4.296738e-02 4.397537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 916 @@ -49835,6 +56172,7 @@ CG2_Lyso_115 NE_Lyso_119 1 9.779632e-04 1.599130e-06 ; 0.343237 1.495207e- CG2_Lyso_115 CZ_Lyso_119 1 1.189748e-03 2.156532e-06 ; 0.349181 1.640946e-01 8.167583e-02 3.473440e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 918 CG2_Lyso_115 NH1_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e-01 7.407032e-02 4.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 919 CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e-01 7.407032e-02 4.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 920 +CG2_Lyso_115 CE_Lyso_120 1 0.000000e+00 9.240220e-06 ; 0.380604 -9.240220e-06 0.000000e+00 2.353582e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 928 C_Lyso_115 CG_Lyso_116 1 0.000000e+00 7.746429e-06 ; 0.375052 -7.746429e-06 8.715126e-01 9.391037e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 888 893 C_Lyso_115 OD1_Lyso_116 1 0.000000e+00 2.938350e-06 ; 0.345946 -2.938350e-06 4.806248e-01 4.167384e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 888 894 C_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.342625e-05 ; 0.392642 -1.342625e-05 1.691888e-01 5.002195e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 888 895 @@ -49842,8 +56180,9 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- C_Lyso_115 N_Lyso_117 1 0.000000e+00 1.495810e-06 ; 0.327019 -1.495810e-06 9.999852e-01 9.496489e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 888 898 C_Lyso_115 CA_Lyso_117 1 0.000000e+00 6.300917e-06 ; 0.368652 -6.300917e-06 1.000000e+00 7.771347e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 888 899 C_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.677643e-05 ; 0.415891 -2.677643e-05 1.076211e-01 1.863331e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 888 900 - C_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.024668e-06 ; 0.316871 -1.024668e-06 4.530600e-04 5.649251e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 888 901 + C_Lyso_115 OG_Lyso_117 1 0.000000e+00 8.227212e-07 ; 0.311127 -8.227212e-07 4.530600e-04 5.649251e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 888 901 C_Lyso_115 C_Lyso_117 1 3.860990e-03 1.971330e-05 ; 0.414964 1.890506e-01 8.873519e-01 2.334562e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 888 902 + C_Lyso_115 O_Lyso_117 1 0.000000e+00 4.919923e-07 ; 0.298078 -4.919923e-07 0.000000e+00 2.296699e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 888 903 C_Lyso_115 N_Lyso_118 1 2.086844e-03 3.572077e-06 ; 0.345864 3.047890e-01 9.896809e-01 2.807900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 888 904 C_Lyso_115 CA_Lyso_118 1 5.043607e-03 2.174977e-05 ; 0.403446 2.923935e-01 9.908491e-01 3.568477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 888 905 C_Lyso_115 CB_Lyso_118 1 3.277874e-03 8.776372e-06 ; 0.372638 3.060621e-01 9.878614e-01 2.734915e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 888 906 @@ -49869,8 +56208,8 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- O_Lyso_115 O_Lyso_116 1 0.000000e+00 2.014674e-06 ; 0.335236 -2.014674e-06 9.999965e-01 8.828207e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 897 O_Lyso_115 N_Lyso_117 1 0.000000e+00 2.739392e-06 ; 0.343931 -2.739392e-06 9.880485e-01 6.381440e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 898 O_Lyso_115 CA_Lyso_117 1 0.000000e+00 7.841376e-06 ; 0.375433 -7.841376e-06 9.652125e-01 4.930799e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 889 899 - O_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.432807e-06 ; 0.340546 -2.432807e-06 8.530125e-04 1.966108e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 889 900 - O_Lyso_115 OG_Lyso_117 1 0.000000e+00 8.382558e-07 ; 0.311612 -8.382558e-07 4.995350e-04 9.924786e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 889 901 + O_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.271296e-06 ; 0.338602 -2.271296e-06 8.530125e-04 1.966108e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 889 900 + O_Lyso_115 OG_Lyso_117 1 0.000000e+00 7.794145e-07 ; 0.309728 -7.794145e-07 4.995350e-04 9.924786e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 889 901 O_Lyso_115 C_Lyso_117 1 2.072146e-03 5.322942e-06 ; 0.370074 2.016644e-01 6.554848e-01 1.352880e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 902 O_Lyso_115 O_Lyso_117 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.373635e-01 5.863726e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 903 O_Lyso_115 N_Lyso_118 1 8.053050e-04 5.549121e-07 ; 0.297197 2.921707e-01 9.695450e-01 3.506757e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 904 @@ -49890,11 +56229,10 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- O_Lyso_115 CZ_Lyso_119 1 1.003277e-03 1.058559e-06 ; 0.319067 2.377204e-01 1.397180e-01 6.087400e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 918 O_Lyso_115 NH1_Lyso_119 1 6.702263e-04 5.747645e-07 ; 0.308232 1.953858e-01 6.186761e-02 1.063422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 919 O_Lyso_115 NH2_Lyso_119 1 6.702263e-04 5.747645e-07 ; 0.308232 1.953858e-01 6.186761e-02 1.063422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 920 - O_Lyso_115 C_Lyso_119 1 0.000000e+00 1.234345e-06 ; 0.321825 -1.234345e-06 5.738500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 921 O_Lyso_115 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 922 O_Lyso_115 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 930 O_Lyso_115 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 938 - O_Lyso_115 OE1_Lyso_122 1 0.000000e+00 4.586215e-06 ; 0.359022 -4.586215e-06 4.532000e-05 8.091250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 944 + O_Lyso_115 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 944 O_Lyso_115 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 947 O_Lyso_115 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 953 O_Lyso_115 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 956 @@ -49952,8 +56290,9 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- N_Lyso_116 ND2_Lyso_116 1 0.000000e+00 3.881434e-06 ; 0.354065 -3.881434e-06 7.147930e-01 8.793649e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 890 895 N_Lyso_116 CA_Lyso_117 1 0.000000e+00 4.359284e-06 ; 0.357507 -4.359284e-06 9.999938e-01 9.999621e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 890 899 N_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.855967e-06 ; 0.366409 -5.855967e-06 2.829157e-01 1.953472e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 890 900 - N_Lyso_116 OG_Lyso_117 1 0.000000e+00 8.526309e-07 ; 0.312054 -8.526309e-07 9.697500e-06 2.383309e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 890 901 + N_Lyso_116 OG_Lyso_117 1 0.000000e+00 3.460056e-07 ; 0.289461 -3.460056e-07 9.697500e-06 2.383309e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 890 901 N_Lyso_116 C_Lyso_117 1 2.375416e-03 1.187940e-05 ; 0.413532 1.187476e-01 3.333309e-01 3.392386e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 902 + N_Lyso_116 O_Lyso_117 1 0.000000e+00 2.337485e-07 ; 0.280153 -2.337485e-07 0.000000e+00 1.722290e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 890 903 N_Lyso_116 N_Lyso_118 1 3.342563e-03 1.018753e-05 ; 0.380772 2.741765e-01 7.674935e-01 3.924542e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 904 N_Lyso_116 CA_Lyso_118 1 1.225137e-02 1.216517e-04 ; 0.463613 3.084544e-01 7.358307e-01 1.945507e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 890 905 N_Lyso_116 CB_Lyso_118 1 7.690677e-03 5.794350e-05 ; 0.442765 2.551904e-01 1.955460e-01 8.516200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 890 906 @@ -49967,7 +56306,6 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- N_Lyso_116 CZ_Lyso_119 1 2.073699e-03 5.086665e-06 ; 0.367238 2.113481e-01 8.411225e-02 2.474425e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 918 N_Lyso_116 NH1_Lyso_119 1 9.917158e-04 1.188008e-06 ; 0.325891 2.069641e-01 7.730770e-02 5.872250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 919 N_Lyso_116 NH2_Lyso_119 1 9.917158e-04 1.188008e-06 ; 0.325891 2.069641e-01 7.730770e-02 5.872250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 920 - N_Lyso_116 CG_Lyso_132 1 0.000000e+00 2.799717e-06 ; 0.344556 -2.799717e-06 5.312500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 1028 CA_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.147583e-05 ; 0.439171 -5.147583e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 900 CA_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.465567e-05 ; 0.395519 -1.465567e-05 7.039913e-01 6.419309e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 891 901 CA_Lyso_116 C_Lyso_117 1 0.000000e+00 1.031541e-05 ; 0.384111 -1.031541e-05 9.999967e-01 9.999992e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 902 @@ -49976,7 +56314,10 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CA_Lyso_116 CA_Lyso_118 1 0.000000e+00 2.571983e-05 ; 0.414498 -2.571983e-05 9.955440e-01 4.213223e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 905 CA_Lyso_116 CB_Lyso_118 1 7.471227e-03 1.372251e-04 ; 0.513657 1.016928e-01 9.174207e-01 1.296356e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 906 CA_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.358719e-04 ; 0.498566 -2.358719e-04 1.841544e-01 1.906639e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 907 + CA_Lyso_116 CD1_Lyso_118 1 0.000000e+00 1.577731e-05 ; 0.397957 -1.577731e-05 0.000000e+00 3.633848e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 908 + CA_Lyso_116 CD2_Lyso_118 1 0.000000e+00 1.577731e-05 ; 0.397957 -1.577731e-05 0.000000e+00 3.633848e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 909 CA_Lyso_116 C_Lyso_118 1 9.239435e-03 1.235408e-04 ; 0.487185 1.727509e-01 6.859429e-01 2.469524e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 910 + CA_Lyso_116 O_Lyso_118 1 0.000000e+00 2.563321e-06 ; 0.342032 -2.563321e-06 0.000000e+00 3.153514e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 911 CA_Lyso_116 N_Lyso_119 1 5.852680e-03 2.839341e-05 ; 0.411444 3.016004e-01 9.872871e-01 2.978360e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 912 CA_Lyso_116 CA_Lyso_119 1 9.382307e-03 9.353093e-05 ; 0.463918 2.352903e-01 9.884776e-01 1.068199e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 913 CA_Lyso_116 CB_Lyso_119 1 4.287897e-03 1.897830e-05 ; 0.405199 2.421984e-01 9.882983e-01 9.350667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 914 @@ -49987,24 +56328,32 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CA_Lyso_116 NH1_Lyso_119 1 1.030270e-03 1.229887e-06 ; 0.325701 2.157627e-01 2.828263e-01 4.450377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 919 CA_Lyso_116 NH2_Lyso_119 1 1.030270e-03 1.229887e-06 ; 0.325701 2.157627e-01 2.828263e-01 4.450377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 920 CA_Lyso_116 C_Lyso_119 1 1.479278e-02 2.163528e-04 ; 0.494522 2.528581e-01 1.869638e-01 5.027025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 921 + CA_Lyso_116 O_Lyso_119 1 0.000000e+00 4.188553e-06 ; 0.356319 -4.188553e-06 0.000000e+00 1.522695e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 922 CA_Lyso_116 N_Lyso_120 1 1.270251e-02 1.263672e-04 ; 0.463757 3.192162e-01 6.703633e-01 2.823750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 923 CA_Lyso_116 CA_Lyso_120 1 3.867641e-02 1.151994e-03 ; 0.556759 3.246251e-01 7.438964e-01 6.287425e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 924 CA_Lyso_116 CB_Lyso_120 1 2.555409e-02 5.132694e-04 ; 0.521372 3.180647e-01 6.556732e-01 6.389925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 925 CA_Lyso_116 CG_Lyso_120 1 1.602264e-02 1.894594e-04 ; 0.477306 3.387601e-01 9.764225e-01 1.137600e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 926 CA_Lyso_116 SD_Lyso_120 1 1.027867e-02 8.196600e-05 ; 0.446975 3.222403e-01 7.105305e-01 1.046480e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 891 927 CA_Lyso_116 CE_Lyso_120 1 6.956134e-03 4.285939e-05 ; 0.428167 2.822474e-01 8.509796e-01 3.725510e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 928 - CA_Lyso_116 CA_Lyso_129 1 0.000000e+00 1.015694e-04 ; 0.464762 -1.015694e-04 3.960000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 1009 CA_Lyso_116 CA_Lyso_132 1 1.613142e-02 4.111941e-04 ; 0.542495 1.582116e-01 3.025518e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 1026 CA_Lyso_116 CB_Lyso_132 1 1.352918e-02 1.633277e-04 ; 0.478959 2.801707e-01 3.162339e-01 2.495750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 1027 CA_Lyso_116 CG_Lyso_132 1 9.938823e-03 8.074996e-05 ; 0.448368 3.058212e-01 5.180469e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 1028 CA_Lyso_116 OD1_Lyso_132 1 3.910888e-03 1.287780e-05 ; 0.385710 2.969265e-01 4.365524e-01 9.950000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 1029 CA_Lyso_116 ND2_Lyso_132 1 6.850686e-03 3.870267e-05 ; 0.422021 3.031568e-01 4.921552e-01 2.502000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 891 1030 - CA_Lyso_116 C_Lyso_132 1 0.000000e+00 1.590067e-05 ; 0.398215 -1.590067e-05 3.455000e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 1031 - CA_Lyso_116 O_Lyso_132 1 0.000000e+00 5.776700e-06 ; 0.365993 -5.776700e-06 1.117400e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 1032 CB_Lyso_116 CA_Lyso_117 1 0.000000e+00 2.575810e-05 ; 0.414549 -2.575810e-05 9.999916e-01 9.999979e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 899 CB_Lyso_116 CB_Lyso_117 1 0.000000e+00 1.632198e-05 ; 0.399084 -1.632198e-05 9.508849e-01 4.623568e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 900 CB_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.058638e-05 ; 0.384942 -1.058638e-05 9.872465e-02 3.661285e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 892 901 CB_Lyso_116 C_Lyso_117 1 0.000000e+00 9.535515e-05 ; 0.462323 -9.535515e-05 2.796831e-02 6.103952e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 902 + CB_Lyso_116 O_Lyso_117 1 0.000000e+00 2.041369e-06 ; 0.335604 -2.041369e-06 0.000000e+00 2.757333e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 903 + CB_Lyso_116 N_Lyso_118 1 0.000000e+00 3.372391e-06 ; 0.349941 -3.372391e-06 0.000000e+00 1.247120e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 904 + CB_Lyso_116 CA_Lyso_118 1 0.000000e+00 2.758607e-05 ; 0.416925 -2.758607e-05 0.000000e+00 1.495937e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 905 + CB_Lyso_116 CB_Lyso_118 1 0.000000e+00 1.241828e-05 ; 0.390096 -1.241828e-05 0.000000e+00 7.882613e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 906 + CB_Lyso_116 CG_Lyso_118 1 0.000000e+00 3.330365e-05 ; 0.423520 -3.330365e-05 0.000000e+00 1.195429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 907 + CB_Lyso_116 CD1_Lyso_118 1 0.000000e+00 1.073646e-05 ; 0.385394 -1.073646e-05 0.000000e+00 5.197353e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 908 + CB_Lyso_116 CD2_Lyso_118 1 0.000000e+00 1.073646e-05 ; 0.385394 -1.073646e-05 0.000000e+00 5.197353e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 909 + CB_Lyso_116 C_Lyso_118 1 0.000000e+00 3.641551e-06 ; 0.352187 -3.641551e-06 0.000000e+00 2.599011e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 910 + CB_Lyso_116 O_Lyso_118 1 0.000000e+00 2.988039e-06 ; 0.346430 -2.988039e-06 0.000000e+00 3.630340e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 911 + CB_Lyso_116 N_Lyso_119 1 0.000000e+00 4.168496e-06 ; 0.356176 -4.168496e-06 0.000000e+00 3.461252e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 912 CB_Lyso_116 CA_Lyso_119 1 0.000000e+00 9.813958e-05 ; 0.463433 -9.813958e-05 3.068764e-02 1.505299e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 913 CB_Lyso_116 CB_Lyso_119 1 8.296287e-03 1.071141e-04 ; 0.484351 1.606426e-01 2.525857e-01 1.147950e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 914 CB_Lyso_116 CG_Lyso_119 1 0.000000e+00 6.004377e-05 ; 0.444842 -6.004377e-05 1.296034e-02 1.221011e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 915 @@ -50013,7 +56362,7 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CB_Lyso_116 CZ_Lyso_119 1 3.528614e-03 1.680494e-05 ; 0.410178 1.852300e-01 1.915576e-01 5.424220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 918 CB_Lyso_116 NH1_Lyso_119 1 1.178629e-03 1.893080e-06 ; 0.342215 1.834532e-01 2.231893e-01 6.539732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 919 CB_Lyso_116 NH2_Lyso_119 1 1.178629e-03 1.893080e-06 ; 0.342215 1.834532e-01 2.231893e-01 6.539732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 920 - CB_Lyso_116 CB_Lyso_120 1 0.000000e+00 1.594015e-05 ; 0.398298 -1.594015e-05 1.165145e-03 1.148587e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 925 + CB_Lyso_116 O_Lyso_119 1 0.000000e+00 2.088743e-06 ; 0.336246 -2.088743e-06 0.000000e+00 1.826655e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 922 CB_Lyso_116 CG_Lyso_120 1 1.459101e-02 1.907034e-04 ; 0.485339 2.790952e-01 5.072723e-01 2.359665e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 926 CB_Lyso_116 SD_Lyso_120 1 6.588670e-03 3.684029e-05 ; 0.421296 2.945862e-01 5.484923e-01 1.893745e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 892 927 CB_Lyso_116 CE_Lyso_120 1 3.072168e-03 8.926048e-06 ; 0.377748 2.643447e-01 8.451536e-01 5.221730e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 928 @@ -50022,13 +56371,21 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CB_Lyso_116 CG_Lyso_132 1 3.127326e-03 7.551569e-06 ; 0.366278 3.237793e-01 7.318876e-01 2.496000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 1028 CB_Lyso_116 OD1_Lyso_132 1 1.048528e-03 8.834874e-07 ; 0.307329 3.110999e-01 5.734335e-01 2.496500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 1029 CB_Lyso_116 ND2_Lyso_132 1 1.850568e-03 2.666406e-06 ; 0.336076 3.210879e-01 6.949477e-01 2.501500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 892 1030 - CB_Lyso_116 CD_Lyso_135 1 0.000000e+00 1.794030e-05 ; 0.402241 -1.794030e-05 4.991975e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 1050 - CB_Lyso_116 CE_Lyso_135 1 0.000000e+00 1.793812e-05 ; 0.402236 -1.793812e-05 4.996600e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 1051 CG_Lyso_116 O_Lyso_116 1 0.000000e+00 1.795351e-06 ; 0.332031 -1.795351e-06 6.492163e-01 7.085324e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 897 CG_Lyso_116 N_Lyso_117 1 0.000000e+00 1.843641e-06 ; 0.332767 -1.843641e-06 8.783481e-01 7.941989e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 898 CG_Lyso_116 CA_Lyso_117 1 0.000000e+00 1.915536e-05 ; 0.404443 -1.915536e-05 4.551220e-01 4.406557e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 899 CG_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.969559e-06 ; 0.366996 -5.969559e-06 5.635273e-02 5.269260e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 900 CG_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.434753e-06 ; 0.325885 -1.434753e-06 3.571892e-02 1.150449e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 893 901 + CG_Lyso_116 C_Lyso_117 1 0.000000e+00 2.074869e-06 ; 0.336059 -2.074869e-06 0.000000e+00 1.440856e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 902 + CG_Lyso_116 O_Lyso_117 1 0.000000e+00 8.211918e-07 ; 0.311079 -8.211918e-07 0.000000e+00 1.240356e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 903 + CG_Lyso_116 N_Lyso_118 1 0.000000e+00 9.923555e-07 ; 0.316026 -9.923555e-07 0.000000e+00 2.669268e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 904 + CG_Lyso_116 CA_Lyso_118 1 0.000000e+00 8.650065e-06 ; 0.378517 -8.650065e-06 0.000000e+00 3.943854e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 905 + CG_Lyso_116 CB_Lyso_118 1 0.000000e+00 4.291932e-06 ; 0.357043 -4.291932e-06 0.000000e+00 2.840537e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 906 + CG_Lyso_116 CG_Lyso_118 1 0.000000e+00 9.823206e-06 ; 0.382550 -9.823206e-06 0.000000e+00 4.732922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 907 + CG_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.048227e-06 ; 0.347006 -3.048227e-06 0.000000e+00 2.246095e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 908 + CG_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.048227e-06 ; 0.347006 -3.048227e-06 0.000000e+00 2.246095e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 909 + CG_Lyso_116 C_Lyso_118 1 0.000000e+00 3.049521e-06 ; 0.347019 -3.049521e-06 0.000000e+00 4.484522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 910 + CG_Lyso_116 O_Lyso_118 1 0.000000e+00 4.395365e-07 ; 0.295291 -4.395365e-07 0.000000e+00 1.154338e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 911 CG_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.445788e-05 ; 0.395071 -1.445788e-05 1.653207e-03 3.345140e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 913 CG_Lyso_116 CB_Lyso_119 1 3.865749e-03 2.876871e-05 ; 0.441856 1.298635e-01 4.698632e-02 3.861055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 914 CG_Lyso_116 CG_Lyso_119 1 0.000000e+00 4.540564e-05 ; 0.434603 -4.540564e-05 7.891797e-03 4.898527e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 915 @@ -50037,21 +56394,14 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CG_Lyso_116 CZ_Lyso_119 1 2.992553e-03 1.049469e-05 ; 0.389782 2.133311e-01 2.107771e-01 3.475535e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 918 CG_Lyso_116 NH1_Lyso_119 1 6.872187e-04 6.095597e-07 ; 0.309970 1.936929e-01 2.388368e-01 5.746655e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 919 CG_Lyso_116 NH2_Lyso_119 1 6.872187e-04 6.095597e-07 ; 0.309970 1.936929e-01 2.388368e-01 5.746655e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 920 - CG_Lyso_116 CB_Lyso_120 1 0.000000e+00 6.755910e-06 ; 0.370801 -6.755910e-06 9.318500e-04 7.796250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 925 CG_Lyso_116 CG_Lyso_120 1 6.880281e-03 4.482228e-05 ; 0.432163 2.640331e-01 2.769645e-01 1.721500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 926 CG_Lyso_116 SD_Lyso_120 1 3.806529e-03 1.386974e-05 ; 0.392274 2.611741e-01 2.442220e-01 1.603837e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 893 927 CG_Lyso_116 CE_Lyso_120 1 1.428858e-03 1.982764e-06 ; 0.333975 2.574229e-01 6.062760e-01 4.279515e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 928 - CG_Lyso_116 CG_Lyso_128 1 0.000000e+00 1.099832e-05 ; 0.386169 -1.099832e-05 1.164750e-05 1.077000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1002 CG_Lyso_116 CA_Lyso_132 1 4.732092e-03 3.913299e-05 ; 0.449692 1.430551e-01 2.260147e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 1026 CG_Lyso_116 CB_Lyso_132 1 3.349972e-03 1.159383e-05 ; 0.388924 2.419888e-01 1.516782e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1027 CG_Lyso_116 CG_Lyso_132 1 3.094343e-03 8.488471e-06 ; 0.374148 2.819990e-01 3.275570e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 1028 CG_Lyso_116 OD1_Lyso_132 1 1.392590e-03 1.862621e-06 ; 0.331933 2.602928e-01 2.157192e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 1029 CG_Lyso_116 ND2_Lyso_132 1 1.399239e-03 1.631875e-06 ; 0.324439 2.999418e-01 4.626309e-01 2.464750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 893 1030 - CG_Lyso_116 CB_Lyso_135 1 0.000000e+00 7.358931e-06 ; 0.373452 -7.358931e-06 4.998450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1048 - CG_Lyso_116 CD_Lyso_135 1 0.000000e+00 6.375649e-06 ; 0.369015 -6.375649e-06 1.380157e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1050 - CG_Lyso_116 CE_Lyso_135 1 0.000000e+00 7.358659e-06 ; 0.373451 -7.358659e-06 4.999850e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1051 - CG_Lyso_116 NZ_Lyso_135 1 0.000000e+00 2.845248e-06 ; 0.345019 -2.845248e-06 7.717125e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 893 1052 - CG_Lyso_116 O_Lyso_135 1 0.000000e+00 1.287942e-06 ; 0.322967 -1.287942e-06 3.755250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 1054 OD1_Lyso_116 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 894 OD1_Lyso_116 C_Lyso_116 1 0.000000e+00 9.700758e-07 ; 0.315428 -9.700758e-07 8.893623e-01 6.765392e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 896 OD1_Lyso_116 O_Lyso_116 1 0.000000e+00 1.569088e-06 ; 0.328325 -1.569088e-06 8.221016e-01 5.447853e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 897 @@ -50059,8 +56409,16 @@ OD1_Lyso_116 N_Lyso_117 1 0.000000e+00 3.266342e-07 ; 0.288075 -3.266342e- OD1_Lyso_116 CA_Lyso_117 1 0.000000e+00 3.881548e-06 ; 0.354066 -3.881548e-06 1.129826e-01 2.305083e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 899 OD1_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.598684e-06 ; 0.342423 -2.598684e-06 5.861983e-02 3.621917e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 900 OD1_Lyso_116 OG_Lyso_117 1 0.000000e+00 5.400005e-07 ; 0.300400 -5.400005e-07 4.943211e-02 1.313067e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 894 901 -OD1_Lyso_116 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 903 -OD1_Lyso_116 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 911 +OD1_Lyso_116 C_Lyso_117 1 0.000000e+00 6.555514e-07 ; 0.305293 -6.555514e-07 0.000000e+00 8.055150e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 902 +OD1_Lyso_116 O_Lyso_117 1 0.000000e+00 1.133579e-05 ; 0.387143 -1.133579e-05 0.000000e+00 2.049076e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 903 +OD1_Lyso_116 N_Lyso_118 1 0.000000e+00 1.096414e-06 ; 0.318663 -1.096414e-06 0.000000e+00 2.186058e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 904 +OD1_Lyso_116 CA_Lyso_118 1 0.000000e+00 5.406948e-06 ; 0.363982 -5.406948e-06 0.000000e+00 3.457851e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 905 +OD1_Lyso_116 CB_Lyso_118 1 0.000000e+00 4.530651e-06 ; 0.358658 -4.530651e-06 0.000000e+00 2.471063e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 906 +OD1_Lyso_116 CG_Lyso_118 1 0.000000e+00 8.313238e-06 ; 0.377266 -8.313238e-06 0.000000e+00 3.681321e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 907 +OD1_Lyso_116 CD1_Lyso_118 1 0.000000e+00 2.609237e-06 ; 0.342539 -2.609237e-06 0.000000e+00 1.677876e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 908 +OD1_Lyso_116 CD2_Lyso_118 1 0.000000e+00 2.609237e-06 ; 0.342539 -2.609237e-06 0.000000e+00 1.677876e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 909 +OD1_Lyso_116 C_Lyso_118 1 0.000000e+00 9.933477e-07 ; 0.316052 -9.933477e-07 0.000000e+00 5.375210e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 910 +OD1_Lyso_116 O_Lyso_118 1 0.000000e+00 9.326656e-06 ; 0.380900 -9.326656e-06 0.000000e+00 2.771968e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 911 OD1_Lyso_116 CA_Lyso_119 1 0.000000e+00 7.712582e-05 ; 0.454220 -7.712582e-05 6.950247e-03 3.148252e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 913 OD1_Lyso_116 CB_Lyso_119 1 1.660935e-03 3.733049e-06 ; 0.361925 1.847488e-01 1.048552e-01 2.996742e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 914 OD1_Lyso_116 CG_Lyso_119 1 8.499899e-04 1.581726e-06 ; 0.350714 1.141921e-01 3.525937e-02 3.917185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 915 @@ -50069,8 +56427,7 @@ OD1_Lyso_116 NE_Lyso_119 1 3.226584e-04 1.270056e-07 ; 0.270716 2.049289e- OD1_Lyso_116 CZ_Lyso_119 1 8.193758e-04 7.520314e-07 ; 0.311740 2.231877e-01 2.518835e-01 3.435785e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 918 OD1_Lyso_116 NH1_Lyso_119 1 1.867445e-04 4.248600e-08 ; 0.247077 2.052058e-01 2.565791e-01 4.946775e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 919 OD1_Lyso_116 NH2_Lyso_119 1 1.867445e-04 4.248600e-08 ; 0.247077 2.052058e-01 2.565791e-01 4.946775e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 920 -OD1_Lyso_116 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 922 -OD1_Lyso_116 CA_Lyso_120 1 0.000000e+00 5.208227e-06 ; 0.362848 -5.208227e-06 2.735875e-04 3.854100e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 924 +OD1_Lyso_116 O_Lyso_119 1 0.000000e+00 3.215804e-06 ; 0.348557 -3.215804e-06 0.000000e+00 2.306860e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 922 OD1_Lyso_116 CG_Lyso_120 1 2.081191e-03 4.163007e-06 ; 0.354963 2.601097e-01 2.149608e-01 1.138262e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 926 OD1_Lyso_116 SD_Lyso_120 1 1.320876e-03 1.941132e-06 ; 0.337183 2.247029e-01 1.087591e-01 1.375062e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 894 927 OD1_Lyso_116 CE_Lyso_120 1 7.061134e-04 4.917747e-07 ; 0.297725 2.534678e-01 3.935776e-01 2.997832e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 928 @@ -50081,17 +56438,13 @@ OD1_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 953 OD1_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 956 OD1_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 965 -OD1_Lyso_116 NH1_Lyso_125 1 0.000000e+00 9.860816e-07 ; 0.315859 -9.860816e-07 1.452500e-06 1.075575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 973 -OD1_Lyso_116 NH2_Lyso_125 1 0.000000e+00 9.860816e-07 ; 0.315859 -9.860816e-07 1.452500e-06 1.075575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 974 OD1_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 976 OD1_Lyso_116 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 990 OD1_Lyso_116 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 995 OD1_Lyso_116 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 996 OD1_Lyso_116 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 998 -OD1_Lyso_116 CB_Lyso_128 1 0.000000e+00 3.556363e-06 ; 0.351493 -3.556363e-06 9.700000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 1001 -OD1_Lyso_116 CG_Lyso_128 1 0.000000e+00 2.430538e-06 ; 0.340519 -2.430538e-06 3.747925e-04 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 1002 -OD1_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.567830e-06 ; 0.342082 -2.567830e-06 9.898600e-04 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 894 1004 -OD1_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.567830e-06 ; 0.342082 -2.567830e-06 9.898600e-04 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 894 1005 +OD1_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 1004 +OD1_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 1005 OD1_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1007 OD1_Lyso_116 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1012 OD1_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1017 @@ -50101,11 +56454,10 @@ OD1_Lyso_116 CB_Lyso_132 1 8.420330e-04 9.863889e-07 ; 0.324678 1.797008e- OD1_Lyso_116 CG_Lyso_132 1 6.244697e-04 5.717799e-07 ; 0.311616 1.705037e-01 3.832873e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 1028 OD1_Lyso_116 OD1_Lyso_132 1 1.088077e-03 1.280923e-06 ; 0.324946 2.310663e-01 1.229260e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1029 OD1_Lyso_116 ND2_Lyso_132 1 2.634178e-04 9.266099e-08 ; 0.265690 1.872119e-01 5.286326e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 894 1030 -OD1_Lyso_116 C_Lyso_132 1 0.000000e+00 8.438234e-07 ; 0.311784 -8.438234e-07 1.260747e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 1031 OD1_Lyso_116 O_Lyso_132 1 1.152710e-03 2.890291e-06 ; 0.368584 1.149313e-01 1.315549e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1032 OD1_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1040 OD1_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1045 -OD1_Lyso_116 O_Lyso_135 1 0.000000e+00 3.486055e-06 ; 0.350909 -3.486055e-06 4.992025e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1054 +OD1_Lyso_116 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1054 OD1_Lyso_116 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1060 OD1_Lyso_116 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1071 OD1_Lyso_116 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1085 @@ -50145,7 +56497,18 @@ ND2_Lyso_116 N_Lyso_117 1 0.000000e+00 1.774877e-05 ; 0.401881 -1.774877e- ND2_Lyso_116 CA_Lyso_117 1 0.000000e+00 5.041789e-05 ; 0.438412 -5.041789e-05 1.759869e-01 2.776543e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 899 ND2_Lyso_116 CB_Lyso_117 1 0.000000e+00 3.858785e-05 ; 0.428750 -3.858785e-05 1.458470e-02 4.229697e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 900 ND2_Lyso_116 OG_Lyso_117 1 0.000000e+00 9.988870e-06 ; 0.383083 -9.988870e-06 1.360299e-02 1.200370e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 895 901 -ND2_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.174339e-05 ; 0.388284 -1.174339e-05 9.111600e-04 7.036945e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 913 +ND2_Lyso_116 C_Lyso_117 1 0.000000e+00 2.504413e-06 ; 0.341370 -2.504413e-06 0.000000e+00 1.038342e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 902 +ND2_Lyso_116 O_Lyso_117 1 0.000000e+00 2.380463e-06 ; 0.339929 -2.380463e-06 0.000000e+00 1.034068e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 903 +ND2_Lyso_116 N_Lyso_118 1 0.000000e+00 2.235862e-06 ; 0.338159 -2.235862e-06 0.000000e+00 2.680677e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 904 +ND2_Lyso_116 CA_Lyso_118 1 0.000000e+00 1.203272e-05 ; 0.389072 -1.203272e-05 0.000000e+00 5.645446e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 905 +ND2_Lyso_116 CB_Lyso_118 1 0.000000e+00 1.166918e-05 ; 0.388079 -1.166918e-05 0.000000e+00 3.617050e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 906 +ND2_Lyso_116 CG_Lyso_118 1 0.000000e+00 1.644690e-05 ; 0.399338 -1.644690e-05 0.000000e+00 5.990683e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 907 +ND2_Lyso_116 CD1_Lyso_118 1 0.000000e+00 6.084712e-06 ; 0.367581 -6.084712e-06 0.000000e+00 2.928510e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 908 +ND2_Lyso_116 CD2_Lyso_118 1 0.000000e+00 6.084712e-06 ; 0.367581 -6.084712e-06 0.000000e+00 2.928510e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 909 +ND2_Lyso_116 C_Lyso_118 1 0.000000e+00 1.663978e-06 ; 0.329935 -1.663978e-06 0.000000e+00 1.035172e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 910 +ND2_Lyso_116 O_Lyso_118 1 0.000000e+00 2.341091e-06 ; 0.339457 -2.341091e-06 0.000000e+00 1.528865e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 911 +ND2_Lyso_116 N_Lyso_119 1 0.000000e+00 1.545907e-06 ; 0.327918 -1.545907e-06 0.000000e+00 1.702632e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 912 +ND2_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.082955e-05 ; 0.385671 -1.082955e-05 9.111600e-04 7.036945e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 913 ND2_Lyso_116 CB_Lyso_119 1 0.000000e+00 3.927928e-05 ; 0.429385 -3.927928e-05 9.206415e-03 6.138052e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 914 ND2_Lyso_116 CG_Lyso_119 1 0.000000e+00 5.583236e-06 ; 0.364956 -5.583236e-06 3.220985e-03 7.640025e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 915 ND2_Lyso_116 CD_Lyso_119 1 0.000000e+00 3.405948e-05 ; 0.424313 -3.405948e-05 7.902487e-03 8.667100e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 916 @@ -50153,33 +56516,29 @@ ND2_Lyso_116 NE_Lyso_119 1 0.000000e+00 1.009661e-05 ; 0.383426 -1.009661e- ND2_Lyso_116 CZ_Lyso_119 1 8.687231e-04 2.223310e-06 ; 0.369845 8.485994e-02 3.249719e-02 6.348537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 918 ND2_Lyso_116 NH1_Lyso_119 1 3.786860e-04 2.495117e-07 ; 0.294986 1.436837e-01 1.299823e-01 8.186972e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 919 ND2_Lyso_116 NH2_Lyso_119 1 3.786860e-04 2.495117e-07 ; 0.294986 1.436837e-01 1.299823e-01 8.186972e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 920 -ND2_Lyso_116 N_Lyso_120 1 0.000000e+00 1.886670e-06 ; 0.333407 -1.886670e-06 2.778675e-04 1.427450e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 923 -ND2_Lyso_116 CA_Lyso_120 1 0.000000e+00 1.323771e-05 ; 0.392179 -1.323771e-05 1.308670e-03 1.344858e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 924 ND2_Lyso_116 CB_Lyso_120 1 0.000000e+00 8.093222e-05 ; 0.456048 -8.093222e-05 6.840217e-03 2.016335e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 925 ND2_Lyso_116 CG_Lyso_120 1 2.624336e-03 8.821415e-06 ; 0.387038 1.951824e-01 1.475149e-01 3.449072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 926 ND2_Lyso_116 SD_Lyso_120 1 1.538020e-03 2.718045e-06 ; 0.347709 2.175743e-01 2.221854e-01 3.376395e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 895 927 ND2_Lyso_116 CE_Lyso_120 1 7.542490e-04 6.452508e-07 ; 0.308108 2.204149e-01 4.973926e-01 7.156457e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 928 -ND2_Lyso_116 CB_Lyso_128 1 0.000000e+00 1.122727e-05 ; 0.386832 -1.122727e-05 9.145000e-06 2.501750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1001 -ND2_Lyso_116 CD_Lyso_128 1 0.000000e+00 3.017446e-06 ; 0.346713 -3.017446e-06 5.001275e-04 4.974250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1003 -ND2_Lyso_116 OE1_Lyso_128 1 0.000000e+00 7.773181e-07 ; 0.309659 -7.773181e-07 5.000650e-04 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 895 1004 -ND2_Lyso_116 OE2_Lyso_128 1 0.000000e+00 7.773181e-07 ; 0.309659 -7.773181e-07 5.000650e-04 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 895 1005 -ND2_Lyso_116 CA_Lyso_129 1 0.000000e+00 1.520847e-05 ; 0.396741 -1.520847e-05 4.870800e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1009 +ND2_Lyso_116 CG_Lyso_121 1 0.000000e+00 1.316223e-05 ; 0.391992 -1.316223e-05 0.000000e+00 1.527525e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 934 +ND2_Lyso_116 CD1_Lyso_121 1 0.000000e+00 4.771112e-06 ; 0.360207 -4.771112e-06 0.000000e+00 1.538212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 935 +ND2_Lyso_116 CD2_Lyso_121 1 0.000000e+00 4.771112e-06 ; 0.360207 -4.771112e-06 0.000000e+00 1.538212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 936 ND2_Lyso_116 CA_Lyso_132 1 5.537517e-03 3.802010e-05 ; 0.435963 2.016308e-01 6.976738e-02 2.456250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1026 ND2_Lyso_116 CB_Lyso_132 1 2.308894e-03 4.866372e-06 ; 0.358069 2.738690e-01 2.801206e-01 2.500750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1027 ND2_Lyso_116 CG_Lyso_132 1 1.024532e-03 9.012895e-07 ; 0.309545 2.911565e-01 3.906756e-01 2.497750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1028 ND2_Lyso_116 OD1_Lyso_132 1 3.408463e-04 1.034445e-07 ; 0.259234 2.807694e-01 3.198980e-01 2.499500e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 1029 ND2_Lyso_116 ND2_Lyso_132 1 7.177873e-04 4.213528e-07 ; 0.289362 3.056931e-01 5.167714e-01 2.130250e-05 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 895 1030 -ND2_Lyso_116 CA_Lyso_135 1 0.000000e+00 1.406818e-05 ; 0.394173 -1.406818e-05 8.628875e-04 2.498500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1047 ND2_Lyso_116 CD_Lyso_135 1 1.024257e-03 3.639951e-06 ; 0.390644 7.205472e-02 5.764860e-03 2.434250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1050 -ND2_Lyso_116 C_Lyso_135 1 0.000000e+00 3.019377e-06 ; 0.346731 -3.019377e-06 4.977000e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1053 -ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e-07 9.891900e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 1054 C_Lyso_116 OG_Lyso_117 1 0.000000e+00 8.339708e-06 ; 0.377366 -8.339708e-06 9.735891e-01 7.783736e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 896 901 C_Lyso_116 O_Lyso_117 1 0.000000e+00 6.885735e-06 ; 0.371389 -6.885735e-06 9.938706e-01 8.951416e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 903 C_Lyso_116 N_Lyso_118 1 0.000000e+00 1.153274e-06 ; 0.320008 -1.153274e-06 1.000000e+00 9.523804e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 896 904 C_Lyso_116 CA_Lyso_118 1 0.000000e+00 4.254917e-06 ; 0.356786 -4.254917e-06 9.984744e-01 8.012346e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 905 C_Lyso_116 CB_Lyso_118 1 2.693639e-03 2.426044e-05 ; 0.456135 7.476875e-02 7.580177e-01 1.798204e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 896 906 C_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.165800e-04 ; 0.495034 -2.165800e-04 9.330822e-03 2.406850e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 907 + C_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.327285e-06 ; 0.349549 -3.327285e-06 0.000000e+00 2.910364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 896 908 + C_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.327285e-06 ; 0.349549 -3.327285e-06 0.000000e+00 2.910364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 896 909 C_Lyso_116 C_Lyso_118 1 3.001783e-03 1.373865e-05 ; 0.407469 1.639663e-01 9.650293e-01 4.114135e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 910 + C_Lyso_116 O_Lyso_118 1 0.000000e+00 5.098764e-07 ; 0.298966 -5.098764e-07 0.000000e+00 3.265971e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 911 C_Lyso_116 N_Lyso_119 1 1.776150e-03 2.848748e-06 ; 0.342134 2.768504e-01 9.859971e-01 4.789000e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 896 912 C_Lyso_116 CA_Lyso_119 1 4.488904e-03 1.976414e-05 ; 0.404846 2.548841e-01 9.876954e-01 7.320887e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 913 C_Lyso_116 CB_Lyso_119 1 3.553080e-03 1.185023e-05 ; 0.386533 2.663320e-01 9.862931e-01 5.865125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 896 914 @@ -50202,7 +56561,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_116 CG_Lyso_132 1 4.374187e-03 1.690215e-05 ; 0.396133 2.830041e-01 3.339541e-01 2.498250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 1028 C_Lyso_116 OD1_Lyso_132 1 1.670424e-03 2.499087e-06 ; 0.338189 2.791335e-01 3.099850e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 1029 C_Lyso_116 ND2_Lyso_132 1 1.635812e-03 2.532931e-06 ; 0.340133 2.641091e-01 2.321571e-01 2.500750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 896 1030 - C_Lyso_116 C_Lyso_132 1 0.000000e+00 4.584941e-06 ; 0.359014 -4.584941e-06 9.697500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 1031 O_Lyso_116 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 897 O_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.314916e-05 ; 0.410876 -2.314916e-05 1.000000e+00 9.999294e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 897 900 O_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.478987e-06 ; 0.326711 -1.478987e-06 5.537657e-03 1.605081e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 897 901 @@ -50211,6 +56569,9 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 N_Lyso_118 1 0.000000e+00 1.621583e-06 ; 0.329227 -1.621583e-06 9.852989e-01 6.839433e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 897 904 O_Lyso_116 CA_Lyso_118 1 0.000000e+00 3.547316e-06 ; 0.351419 -3.547316e-06 9.805542e-01 5.304412e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 905 O_Lyso_116 CB_Lyso_118 1 0.000000e+00 3.083070e-05 ; 0.420806 -3.083070e-05 2.596836e-02 1.784982e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 897 906 + O_Lyso_116 CG_Lyso_118 1 0.000000e+00 7.206828e-06 ; 0.372802 -7.206828e-06 0.000000e+00 2.642636e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 907 + O_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.347203e-06 ; 0.349722 -3.347203e-06 0.000000e+00 1.196484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 897 908 + O_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.347203e-06 ; 0.349722 -3.347203e-06 0.000000e+00 1.196484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 897 909 O_Lyso_116 C_Lyso_118 1 1.392082e-03 2.744154e-06 ; 0.354098 1.765473e-01 9.268375e-01 3.101721e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 897 910 O_Lyso_116 O_Lyso_118 1 2.022151e-03 1.274741e-05 ; 0.429802 8.019465e-02 4.618937e-01 9.870919e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 911 O_Lyso_116 N_Lyso_119 1 4.352080e-04 1.902455e-07 ; 0.275488 2.488968e-01 9.820255e-01 8.167690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 897 912 @@ -50234,7 +56595,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 938 O_Lyso_116 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 944 O_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 947 - O_Lyso_116 OE1_Lyso_123 1 0.000000e+00 4.325364e-06 ; 0.357274 -4.325364e-06 8.004750e-05 1.249950e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 953 + O_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 953 O_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 956 O_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 965 O_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 976 @@ -50245,7 +56606,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 897 1004 O_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 897 1005 O_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1007 - O_Lyso_116 O_Lyso_129 1 0.000000e+00 3.890038e-06 ; 0.354130 -3.890038e-06 2.068500e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1012 + O_Lyso_116 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1012 O_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1017 O_Lyso_116 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1024 O_Lyso_116 CA_Lyso_132 1 2.420518e-03 1.536066e-05 ; 0.430279 9.535567e-02 9.026392e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 1026 @@ -50253,7 +56614,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 CG_Lyso_132 1 7.720425e-04 9.202373e-07 ; 0.325619 1.619282e-01 3.249819e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 897 1028 O_Lyso_116 OD1_Lyso_132 1 2.861379e-03 7.951550e-06 ; 0.374955 2.574180e-01 2.041103e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1029 O_Lyso_116 ND2_Lyso_132 1 2.442324e-04 8.533484e-08 ; 0.265392 1.747512e-01 4.159305e-02 1.261250e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 897 1030 - O_Lyso_116 O_Lyso_132 1 0.000000e+00 7.288482e-06 ; 0.373153 -7.288482e-06 1.250000e-07 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1032 + O_Lyso_116 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1032 O_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1040 O_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1045 O_Lyso_116 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1054 @@ -50293,11 +56654,14 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_117 CA_Lyso_118 1 0.000000e+00 4.146319e-06 ; 0.356018 -4.146319e-06 9.999887e-01 9.998740e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 905 N_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.544009e-06 ; 0.364742 -5.544009e-06 6.488406e-01 1.983565e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 906 N_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.355710e-05 ; 0.423788 -3.355710e-05 1.153995e-01 1.818766e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 907 + N_Lyso_117 CD1_Lyso_118 1 0.000000e+00 1.491213e-06 ; 0.326935 -1.491213e-06 0.000000e+00 1.416810e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 908 + N_Lyso_117 CD2_Lyso_118 1 0.000000e+00 1.491213e-06 ; 0.326935 -1.491213e-06 0.000000e+00 1.416810e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 909 N_Lyso_117 C_Lyso_118 1 2.398180e-03 1.198658e-05 ; 0.413494 1.199522e-01 3.548999e-01 3.529136e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 910 + N_Lyso_117 O_Lyso_118 1 0.000000e+00 1.929860e-07 ; 0.275715 -1.929860e-07 0.000000e+00 1.252303e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 898 911 N_Lyso_117 N_Lyso_119 1 3.609547e-03 1.167350e-05 ; 0.384555 2.790258e-01 6.650153e-01 3.097570e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 898 912 N_Lyso_117 CA_Lyso_119 1 1.284230e-02 1.343050e-04 ; 0.467636 3.069967e-01 6.263263e-01 1.703092e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 913 N_Lyso_117 CB_Lyso_119 1 4.616087e-03 3.650030e-05 ; 0.446345 1.459458e-01 2.389432e-02 8.631450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 914 - N_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.103073e-06 ; 0.355707 -4.103073e-06 8.364125e-04 1.788367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 915 + N_Lyso_117 CG_Lyso_119 1 0.000000e+00 3.797472e-06 ; 0.353420 -3.797472e-06 8.364125e-04 1.788367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 915 N_Lyso_117 N_Lyso_120 1 3.244735e-03 1.257362e-05 ; 0.396321 2.093334e-01 8.091379e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 898 923 N_Lyso_117 CA_Lyso_120 1 1.275660e-02 1.395673e-04 ; 0.471167 2.914917e-01 3.932035e-01 6.106750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 924 N_Lyso_117 CB_Lyso_120 1 7.458160e-03 4.224944e-05 ; 0.422213 3.291414e-01 8.114372e-01 2.772450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 925 @@ -50305,14 +56669,11 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_117 SD_Lyso_120 1 2.547171e-03 5.075880e-06 ; 0.354739 3.195545e-01 6.747419e-01 3.266325e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 898 927 N_Lyso_117 CE_Lyso_120 1 3.046638e-03 7.747985e-06 ; 0.369455 2.994973e-01 4.586909e-01 1.031312e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 928 N_Lyso_117 CA_Lyso_129 1 7.281909e-03 7.375260e-05 ; 0.465145 1.797435e-01 4.578686e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1009 - N_Lyso_117 CB_Lyso_129 1 0.000000e+00 3.018131e-06 ; 0.346719 -3.018131e-06 7.473900e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 1010 N_Lyso_117 CA_Lyso_132 1 6.089192e-03 5.588431e-05 ; 0.457567 1.658706e-01 3.505948e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1026 N_Lyso_117 CB_Lyso_132 1 3.624445e-03 1.066821e-05 ; 0.378566 3.078447e-01 5.386162e-01 2.501500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 1027 N_Lyso_117 CG_Lyso_132 1 2.832740e-03 6.637054e-06 ; 0.364442 3.022583e-01 4.837198e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 1028 N_Lyso_117 OD1_Lyso_132 1 5.088645e-04 2.188978e-07 ; 0.274751 2.957351e-01 4.266575e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 898 1029 N_Lyso_117 ND2_Lyso_132 1 8.280928e-04 6.528033e-07 ; 0.303937 2.626127e-01 2.255673e-01 2.498750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 898 1030 - N_Lyso_117 C_Lyso_132 1 0.000000e+00 1.735913e-06 ; 0.331101 -1.735913e-06 5.364375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 1031 - N_Lyso_117 CG_Lyso_133 1 0.000000e+00 1.082350e-05 ; 0.385654 -1.082350e-05 8.712000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1036 CA_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.142049e-05 ; 0.439132 -5.142049e-05 9.999679e-01 9.999973e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 906 CA_Lyso_117 CG_Lyso_118 1 0.000000e+00 1.147653e-04 ; 0.469517 -1.147653e-04 9.999351e-01 9.962489e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 907 CA_Lyso_117 CD1_Lyso_118 1 0.000000e+00 7.011868e-05 ; 0.450629 -7.011868e-05 3.086558e-02 2.086289e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 908 @@ -50323,8 +56684,13 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 CA_Lyso_119 1 0.000000e+00 1.886592e-05 ; 0.403930 -1.886592e-05 1.000000e+00 4.769212e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 913 CA_Lyso_117 CB_Lyso_119 1 7.703937e-03 1.489112e-04 ; 0.518047 9.964103e-02 8.795133e-01 1.292841e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 914 CA_Lyso_117 CG_Lyso_119 1 0.000000e+00 2.297724e-05 ; 0.410621 -2.297724e-05 3.245037e-03 1.478175e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 915 - CA_Lyso_117 CD_Lyso_119 1 0.000000e+00 4.332624e-05 ; 0.432908 -4.332624e-05 1.259500e-05 5.016669e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 916 + CA_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.027883e-05 ; 0.406369 -2.027883e-05 1.259500e-05 5.016669e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 916 + CA_Lyso_117 NE_Lyso_119 1 0.000000e+00 3.229068e-06 ; 0.348677 -3.229068e-06 0.000000e+00 1.164713e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 917 + CA_Lyso_117 CZ_Lyso_119 1 0.000000e+00 6.241079e-06 ; 0.368359 -6.241079e-06 0.000000e+00 1.298823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 918 + CA_Lyso_117 NH1_Lyso_119 1 0.000000e+00 4.094781e-06 ; 0.355647 -4.094781e-06 0.000000e+00 1.051645e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 919 + CA_Lyso_117 NH2_Lyso_119 1 0.000000e+00 4.094781e-06 ; 0.355647 -4.094781e-06 0.000000e+00 1.051645e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 920 CA_Lyso_117 C_Lyso_119 1 7.524308e-03 8.094470e-05 ; 0.469844 1.748577e-01 9.676307e-01 3.345251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 921 + CA_Lyso_117 O_Lyso_119 1 0.000000e+00 2.717997e-06 ; 0.343706 -2.717997e-06 0.000000e+00 4.200852e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 922 CA_Lyso_117 N_Lyso_120 1 3.570443e-03 1.103681e-05 ; 0.381669 2.887623e-01 9.999931e-01 3.862052e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 923 CA_Lyso_117 CA_Lyso_120 1 5.096126e-03 3.017343e-05 ; 0.425335 2.151769e-01 1.000000e+00 1.591376e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 924 CA_Lyso_117 CB_Lyso_120 1 1.952140e-03 4.256498e-06 ; 0.360100 2.238255e-01 9.999944e-01 1.347392e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 925 @@ -50332,6 +56698,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 SD_Lyso_120 1 1.488330e-03 2.135449e-06 ; 0.335839 2.593279e-01 8.729653e-01 5.940202e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 899 927 CA_Lyso_117 CE_Lyso_120 1 2.647351e-03 8.091329e-06 ; 0.380950 2.165425e-01 7.959106e-01 1.233743e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 928 CA_Lyso_117 C_Lyso_120 1 1.608431e-02 1.945774e-04 ; 0.479124 3.323935e-01 8.638385e-01 9.197475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 929 + CA_Lyso_117 O_Lyso_120 1 0.000000e+00 4.348734e-06 ; 0.357435 -4.348734e-06 0.000000e+00 1.959707e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 930 CA_Lyso_117 N_Lyso_121 1 1.039131e-02 7.968283e-05 ; 0.444068 3.387786e-01 9.767712e-01 7.330500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 931 CA_Lyso_117 CA_Lyso_121 1 3.395492e-02 8.518544e-04 ; 0.541058 3.383609e-01 9.689507e-01 8.221525e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 932 CA_Lyso_117 CB_Lyso_121 1 2.453884e-02 4.537562e-04 ; 0.514235 3.317611e-01 8.533905e-01 9.098275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 933 @@ -50344,7 +56711,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 CB_Lyso_129 1 6.693290e-03 3.294687e-05 ; 0.412442 3.399422e-01 9.988887e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 1010 CA_Lyso_117 C_Lyso_129 1 1.331787e-02 1.439728e-04 ; 0.470227 3.079848e-01 5.400699e-01 2.405000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 1011 CA_Lyso_117 O_Lyso_129 1 6.526386e-03 3.663441e-05 ; 0.421570 2.906674e-01 3.870162e-01 2.502000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 1012 - CA_Lyso_117 N_Lyso_132 1 0.000000e+00 9.488108e-06 ; 0.381445 -9.488108e-06 2.760725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 1025 CA_Lyso_117 CA_Lyso_132 1 2.665752e-02 5.417266e-04 ; 0.522388 3.279436e-01 7.929491e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 1026 CA_Lyso_117 CB_Lyso_132 1 6.501388e-03 3.110015e-05 ; 0.410481 3.397737e-01 9.956540e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 1027 CA_Lyso_117 CG_Lyso_132 1 6.856722e-03 3.608619e-05 ; 0.417065 3.257107e-01 7.596001e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 1028 @@ -50363,24 +56729,35 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.156029e-05 ; 0.421627 -3.156029e-05 2.841130e-02 2.705674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 908 CB_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.156029e-05 ; 0.421627 -3.156029e-05 2.841130e-02 2.705674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 909 CB_Lyso_117 C_Lyso_118 1 0.000000e+00 8.624801e-05 ; 0.458472 -8.624801e-05 4.355221e-02 6.316328e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 910 - CB_Lyso_117 N_Lyso_120 1 0.000000e+00 4.737120e-06 ; 0.359992 -4.737120e-06 8.195225e-04 5.415940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 923 + CB_Lyso_117 O_Lyso_118 1 0.000000e+00 1.999072e-06 ; 0.335019 -1.999072e-06 0.000000e+00 2.723586e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 911 + CB_Lyso_117 N_Lyso_119 1 0.000000e+00 3.366656e-06 ; 0.349891 -3.366656e-06 0.000000e+00 1.226223e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 912 + CB_Lyso_117 CA_Lyso_119 1 0.000000e+00 2.798167e-05 ; 0.417420 -2.798167e-05 0.000000e+00 1.666663e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 913 + CB_Lyso_117 CB_Lyso_119 1 0.000000e+00 1.312637e-05 ; 0.391903 -1.312637e-05 0.000000e+00 8.238848e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 914 + CB_Lyso_117 CG_Lyso_119 1 0.000000e+00 1.623381e-05 ; 0.398904 -1.623381e-05 0.000000e+00 9.682995e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 915 + CB_Lyso_117 CD_Lyso_119 1 0.000000e+00 1.276051e-05 ; 0.390981 -1.276051e-05 0.000000e+00 5.558425e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 916 + CB_Lyso_117 CZ_Lyso_119 1 0.000000e+00 6.533217e-06 ; 0.369766 -6.533217e-06 0.000000e+00 2.570073e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 918 + CB_Lyso_117 NH1_Lyso_119 1 0.000000e+00 4.708434e-06 ; 0.359810 -4.708434e-06 0.000000e+00 1.655128e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 919 + CB_Lyso_117 NH2_Lyso_119 1 0.000000e+00 4.708434e-06 ; 0.359810 -4.708434e-06 0.000000e+00 1.655128e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 920 + CB_Lyso_117 C_Lyso_119 1 0.000000e+00 4.119477e-06 ; 0.355825 -4.119477e-06 0.000000e+00 3.802167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 921 + CB_Lyso_117 O_Lyso_119 1 0.000000e+00 3.745674e-06 ; 0.353016 -3.745674e-06 0.000000e+00 4.958355e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 922 + CB_Lyso_117 N_Lyso_120 1 0.000000e+00 4.420057e-06 ; 0.357920 -4.420057e-06 8.195225e-04 5.415940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 923 CB_Lyso_117 CA_Lyso_120 1 1.308122e-02 2.552071e-04 ; 0.518849 1.676269e-01 6.081295e-01 2.416253e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 924 CB_Lyso_117 CB_Lyso_120 1 6.236130e-03 4.772050e-05 ; 0.443913 2.037349e-01 9.126487e-01 1.810077e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 925 CB_Lyso_117 CG_Lyso_120 1 6.924874e-03 6.532556e-05 ; 0.459669 1.835188e-01 6.409384e-01 1.875662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 926 CB_Lyso_117 SD_Lyso_120 1 2.414832e-03 6.847044e-06 ; 0.376215 2.129171e-01 6.577740e-01 1.093287e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 900 927 CB_Lyso_117 CE_Lyso_120 1 2.804260e-03 1.415890e-05 ; 0.414192 1.388503e-01 2.377556e-01 1.643472e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 928 - CB_Lyso_117 N_Lyso_121 1 0.000000e+00 5.200336e-06 ; 0.362802 -5.200336e-06 9.560500e-05 2.480575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 931 + CB_Lyso_117 C_Lyso_120 1 0.000000e+00 6.643936e-06 ; 0.370284 -6.643936e-06 0.000000e+00 1.984642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 929 + CB_Lyso_117 O_Lyso_120 1 0.000000e+00 2.221762e-06 ; 0.337980 -2.221762e-06 0.000000e+00 2.812975e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 930 CB_Lyso_117 CB_Lyso_121 1 9.155138e-03 1.500639e-04 ; 0.504005 1.396347e-01 2.416578e-02 1.645422e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 933 CB_Lyso_117 CG_Lyso_121 1 1.170250e-02 1.361364e-04 ; 0.476010 2.514912e-01 9.574484e-01 7.575485e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 934 CB_Lyso_117 CD1_Lyso_121 1 7.758087e-03 6.018220e-05 ; 0.444924 2.500237e-01 6.092494e-01 4.958540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 935 CB_Lyso_117 CD2_Lyso_121 1 7.758087e-03 6.018220e-05 ; 0.444924 2.500237e-01 6.092494e-01 4.958540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 936 - CB_Lyso_117 O_Lyso_128 1 0.000000e+00 2.121843e-06 ; 0.336687 -2.121843e-06 1.020805e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 1007 + CB_Lyso_117 NE2_Lyso_122 1 0.000000e+00 6.538995e-06 ; 0.369793 -6.538995e-06 0.000000e+00 1.786367e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 900 945 CB_Lyso_117 N_Lyso_129 1 4.084718e-03 2.906805e-05 ; 0.438573 1.434988e-01 2.279530e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 1008 CB_Lyso_117 CA_Lyso_129 1 4.716263e-03 1.635720e-05 ; 0.389062 3.399594e-01 9.992199e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1009 CB_Lyso_117 CB_Lyso_129 1 4.811557e-03 1.710912e-05 ; 0.390682 3.382856e-01 9.675492e-01 3.332250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1010 CB_Lyso_117 C_Lyso_129 1 6.675780e-03 3.397051e-05 ; 0.414731 3.279759e-01 7.934418e-01 7.020000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1011 CB_Lyso_117 O_Lyso_129 1 2.285520e-03 3.930144e-06 ; 0.346128 3.322780e-01 8.619213e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 1012 - CB_Lyso_117 N_Lyso_130 1 0.000000e+00 4.764907e-06 ; 0.360168 -4.764907e-06 2.075100e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 1013 CB_Lyso_117 CA_Lyso_132 1 1.415673e-02 1.485360e-04 ; 0.467891 3.373139e-01 9.496261e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1026 CB_Lyso_117 CB_Lyso_132 1 4.244353e-03 1.324987e-05 ; 0.382296 3.399003e-01 9.980826e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 1027 CB_Lyso_117 CG_Lyso_132 1 4.142057e-03 1.344901e-05 ; 0.384809 3.189200e-01 6.665534e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1028 @@ -50394,32 +56771,40 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_117 CG_Lyso_133 1 2.081158e-03 3.184718e-06 ; 0.339464 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1036 CB_Lyso_117 CD1_Lyso_133 1 1.848365e-03 2.513240e-06 ; 0.332844 3.398457e-01 9.970348e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1037 CB_Lyso_117 CD2_Lyso_133 1 1.848365e-03 2.513240e-06 ; 0.332844 3.398457e-01 9.970348e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1038 - CB_Lyso_117 C_Lyso_133 1 0.000000e+00 8.210180e-06 ; 0.376874 -8.210180e-06 2.074775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1039 - CB_Lyso_117 CB_Lyso_136 1 0.000000e+00 3.100165e-05 ; 0.421000 -3.100165e-05 1.970000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 1057 OG_Lyso_117 O_Lyso_117 1 0.000000e+00 3.396803e-06 ; 0.350151 -3.396803e-06 5.388994e-01 6.547699e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 903 OG_Lyso_117 N_Lyso_118 1 0.000000e+00 1.046252e-06 ; 0.317422 -1.046252e-06 6.137763e-01 6.789274e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 904 OG_Lyso_117 CA_Lyso_118 1 0.000000e+00 7.033438e-06 ; 0.372047 -7.033438e-06 4.887297e-01 4.913569e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 905 OG_Lyso_117 CB_Lyso_118 1 0.000000e+00 6.847857e-06 ; 0.371218 -6.847857e-06 9.183597e-02 5.938625e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 906 OG_Lyso_117 CG_Lyso_118 1 2.095885e-03 1.121620e-05 ; 0.418228 9.791047e-02 3.550590e-01 5.395919e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 907 - OG_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.967374e-06 ; 0.354711 -3.967374e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 908 - OG_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.967374e-06 ; 0.354711 -3.967374e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 909 - OG_Lyso_117 CA_Lyso_120 1 0.000000e+00 3.539641e-06 ; 0.351355 -3.539641e-06 7.947775e-04 1.013425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 924 + OG_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.963043e-06 ; 0.354679 -3.963043e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 908 + OG_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.963043e-06 ; 0.354679 -3.963043e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 909 + OG_Lyso_117 C_Lyso_118 1 0.000000e+00 9.864501e-07 ; 0.315868 -9.864501e-07 0.000000e+00 1.382377e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 910 + OG_Lyso_117 O_Lyso_118 1 0.000000e+00 1.051678e-06 ; 0.317558 -1.051678e-06 0.000000e+00 1.088523e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 911 + OG_Lyso_117 N_Lyso_119 1 0.000000e+00 7.090360e-07 ; 0.307295 -7.090360e-07 0.000000e+00 3.703453e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 912 + OG_Lyso_117 CA_Lyso_119 1 0.000000e+00 4.870339e-06 ; 0.360825 -4.870339e-06 0.000000e+00 5.460081e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 913 + OG_Lyso_117 CB_Lyso_119 1 0.000000e+00 3.513299e-06 ; 0.351137 -3.513299e-06 0.000000e+00 3.556126e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 914 + OG_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.460413e-06 ; 0.358191 -4.460413e-06 0.000000e+00 4.452837e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 915 + OG_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.941245e-06 ; 0.345975 -2.941245e-06 0.000000e+00 2.889204e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 916 + OG_Lyso_117 NE_Lyso_119 1 0.000000e+00 8.239487e-07 ; 0.311166 -8.239487e-07 0.000000e+00 1.408449e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 917 + OG_Lyso_117 CZ_Lyso_119 1 0.000000e+00 1.387699e-06 ; 0.324981 -1.387699e-06 0.000000e+00 1.400881e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 918 + OG_Lyso_117 NH1_Lyso_119 1 0.000000e+00 1.613888e-06 ; 0.329096 -1.613888e-06 0.000000e+00 9.685725e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 919 + OG_Lyso_117 NH2_Lyso_119 1 0.000000e+00 1.613888e-06 ; 0.329096 -1.613888e-06 0.000000e+00 9.685725e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 920 + OG_Lyso_117 C_Lyso_119 1 0.000000e+00 7.378694e-07 ; 0.308318 -7.378694e-07 0.000000e+00 1.593642e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 921 + OG_Lyso_117 O_Lyso_119 1 0.000000e+00 1.639846e-06 ; 0.329534 -1.639846e-06 0.000000e+00 2.509296e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 922 + OG_Lyso_117 N_Lyso_120 1 0.000000e+00 7.292610e-07 ; 0.308016 -7.292610e-07 0.000000e+00 2.777780e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 923 + OG_Lyso_117 CA_Lyso_120 1 0.000000e+00 3.018054e-06 ; 0.346719 -3.018054e-06 7.947775e-04 1.013425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 924 OG_Lyso_117 CB_Lyso_120 1 0.000000e+00 2.432520e-05 ; 0.412577 -2.432520e-05 2.027195e-02 8.938482e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 925 OG_Lyso_117 CG_Lyso_120 1 0.000000e+00 4.368910e-05 ; 0.433209 -4.368910e-05 1.656238e-02 9.327498e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 926 OG_Lyso_117 SD_Lyso_120 1 7.056471e-04 7.718553e-07 ; 0.320990 1.612795e-01 1.287621e-01 5.780690e-03 0.005541 0.001441 1.169207e-06 0.464543 True md_ensemble 901 927 OG_Lyso_117 CE_Lyso_120 1 3.312903e-04 3.030775e-07 ; 0.311571 9.053234e-02 5.431047e-02 9.512777e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 928 - OG_Lyso_117 CA_Lyso_121 1 0.000000e+00 8.537363e-06 ; 0.378103 -8.537363e-06 5.898750e-05 7.251000e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 932 + OG_Lyso_117 O_Lyso_120 1 0.000000e+00 3.650975e-07 ; 0.290760 -3.650975e-07 0.000000e+00 1.485437e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 930 OG_Lyso_117 CG_Lyso_121 1 1.777450e-03 5.803095e-06 ; 0.385162 1.361054e-01 5.165886e-02 3.764577e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 934 OG_Lyso_117 CD1_Lyso_121 1 1.310612e-03 2.729381e-06 ; 0.357354 1.573346e-01 6.759800e-02 3.274105e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 935 OG_Lyso_117 CD2_Lyso_121 1 1.310612e-03 2.729381e-06 ; 0.357354 1.573346e-01 6.759800e-02 3.274105e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 936 - OG_Lyso_117 O_Lyso_128 1 0.000000e+00 4.574279e-07 ; 0.296274 -4.574279e-07 2.651550e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 1007 - OG_Lyso_117 N_Lyso_129 1 0.000000e+00 7.357462e-07 ; 0.308244 -7.357462e-07 7.010650e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1008 OG_Lyso_117 CA_Lyso_129 1 1.894339e-03 2.952980e-06 ; 0.340513 3.038051e-01 4.983336e-01 1.982750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1009 OG_Lyso_117 CB_Lyso_129 1 1.197990e-03 1.512915e-06 ; 0.328771 2.371548e-01 1.382056e-01 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1010 OG_Lyso_117 C_Lyso_129 1 1.815162e-03 3.336663e-06 ; 0.349998 2.468644e-01 1.665976e-01 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 1011 OG_Lyso_117 O_Lyso_129 1 5.110275e-04 2.294511e-07 ; 0.276720 2.845368e-01 3.439502e-01 2.493500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 1012 - OG_Lyso_117 N_Lyso_130 1 0.000000e+00 8.975433e-07 ; 0.313392 -8.975433e-07 1.419425e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1013 - OG_Lyso_117 CA_Lyso_130 1 0.000000e+00 8.290270e-06 ; 0.377179 -8.290270e-06 7.819250e-05 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1014 OG_Lyso_117 N_Lyso_132 1 1.125549e-03 3.640956e-06 ; 0.384570 8.698680e-02 7.683795e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1025 OG_Lyso_117 CA_Lyso_132 1 2.479918e-03 5.018983e-06 ; 0.355656 3.063365e-01 5.232092e-01 2.501500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1026 OG_Lyso_117 CB_Lyso_132 1 7.989684e-04 5.083323e-07 ; 0.293271 3.139435e-01 6.056844e-01 2.498000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 1027 @@ -50434,9 +56819,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- OG_Lyso_117 CG_Lyso_133 1 1.355388e-03 1.350889e-06 ; 0.316053 3.399757e-01 9.995327e-01 2.501500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1036 OG_Lyso_117 CD1_Lyso_133 1 1.003434e-03 7.433442e-07 ; 0.300804 3.386319e-01 9.740168e-01 2.501250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1037 OG_Lyso_117 CD2_Lyso_133 1 1.003434e-03 7.433442e-07 ; 0.300804 3.386319e-01 9.740168e-01 2.501250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1038 - OG_Lyso_117 C_Lyso_133 1 0.000000e+00 1.164505e-06 ; 0.320267 -1.164505e-06 1.266295e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 1039 - OG_Lyso_117 CB_Lyso_136 1 0.000000e+00 3.425506e-06 ; 0.350397 -3.425506e-06 3.186275e-04 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 1057 - OG_Lyso_117 OG_Lyso_136 1 0.000000e+00 5.830112e-07 ; 0.302324 -5.830112e-07 5.001100e-04 0.000000e+00 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 901 1058 C_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.390624e-05 ; 0.424154 -3.390624e-05 9.999983e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 907 C_Lyso_117 CD1_Lyso_118 1 0.000000e+00 8.021503e-06 ; 0.376144 -8.021503e-06 3.384575e-02 4.353001e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 908 C_Lyso_117 CD2_Lyso_118 1 0.000000e+00 8.021503e-06 ; 0.376144 -8.021503e-06 3.384575e-02 4.353001e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 909 @@ -50444,8 +56826,14 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_117 N_Lyso_119 1 0.000000e+00 1.011665e-06 ; 0.316534 -1.011665e-06 1.000000e+00 9.680690e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 912 C_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.872927e-06 ; 0.354000 -3.872927e-06 9.999807e-01 8.198761e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 913 C_Lyso_117 CB_Lyso_119 1 0.000000e+00 1.346595e-05 ; 0.392738 -1.346595e-05 5.843675e-01 2.163874e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 914 - C_Lyso_117 CG_Lyso_119 1 0.000000e+00 6.211041e-06 ; 0.368211 -6.211041e-06 1.071937e-03 1.952317e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 915 + C_Lyso_117 CG_Lyso_119 1 0.000000e+00 5.924679e-06 ; 0.366766 -5.924679e-06 1.071937e-03 1.952317e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 915 + C_Lyso_117 CD_Lyso_119 1 0.000000e+00 3.832799e-06 ; 0.353693 -3.832799e-06 0.000000e+00 3.759126e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 916 + C_Lyso_117 NE_Lyso_119 1 0.000000e+00 1.791883e-06 ; 0.331978 -1.791883e-06 0.000000e+00 4.933870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 917 + C_Lyso_117 CZ_Lyso_119 1 0.000000e+00 2.936785e-06 ; 0.345931 -2.936785e-06 0.000000e+00 3.376337e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 902 918 + C_Lyso_117 NH1_Lyso_119 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.817372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 919 + C_Lyso_117 NH2_Lyso_119 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.817372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 920 C_Lyso_117 C_Lyso_119 1 2.588778e-03 1.010175e-05 ; 0.396780 1.658568e-01 9.991891e-01 4.107590e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 902 921 + C_Lyso_117 O_Lyso_119 1 0.000000e+00 5.215289e-07 ; 0.299530 -5.215289e-07 0.000000e+00 3.399693e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 902 922 C_Lyso_117 N_Lyso_120 1 1.450118e-03 1.858825e-06 ; 0.329589 2.828187e-01 1.000000e+00 4.330040e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 923 C_Lyso_117 CA_Lyso_120 1 3.584500e-03 1.237910e-05 ; 0.388786 2.594825e-01 9.999677e-01 6.784192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 924 C_Lyso_117 CB_Lyso_120 1 2.620718e-03 6.444583e-06 ; 0.367391 2.664316e-01 1.000000e+00 5.935242e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 925 @@ -50462,8 +56850,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_117 CA_Lyso_129 1 1.327202e-02 1.362095e-04 ; 0.466171 3.233009e-01 7.251801e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 1009 C_Lyso_117 CB_Lyso_129 1 7.235238e-03 4.054443e-05 ; 0.421450 3.227858e-01 7.180282e-01 2.386750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1010 C_Lyso_117 CB_Lyso_132 1 3.513533e-03 3.340077e-05 ; 0.460259 9.239992e-02 8.527330e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 1027 - C_Lyso_117 OD1_Lyso_132 1 0.000000e+00 8.735796e-07 ; 0.312686 -8.735796e-07 9.962900e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 902 1029 - C_Lyso_117 ND2_Lyso_132 1 0.000000e+00 2.692357e-06 ; 0.343435 -2.692357e-06 1.134252e-03 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 902 1030 C_Lyso_117 CG_Lyso_133 1 1.243233e-02 1.717617e-04 ; 0.489849 2.249669e-01 1.093130e-01 1.400000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 1036 C_Lyso_117 CD1_Lyso_133 1 3.617197e-03 2.946580e-05 ; 0.448564 1.110110e-01 1.219959e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1037 C_Lyso_117 CD2_Lyso_133 1 3.617197e-03 2.946580e-05 ; 0.448564 1.110110e-01 1.219959e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1038 @@ -50477,6 +56863,12 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 N_Lyso_119 1 0.000000e+00 1.936913e-06 ; 0.334138 -1.936913e-06 9.999856e-01 6.896565e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 912 O_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.999366e-06 ; 0.354949 -3.999366e-06 9.999421e-01 5.397878e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 903 913 O_Lyso_117 CB_Lyso_119 1 0.000000e+00 2.103414e-06 ; 0.336442 -2.103414e-06 2.989770e-03 2.200858e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 914 + O_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.185804e-06 ; 0.356299 -4.185804e-06 0.000000e+00 2.176468e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 915 + O_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.357784e-06 ; 0.339658 -2.357784e-06 0.000000e+00 7.428723e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 916 + O_Lyso_117 NE_Lyso_119 1 0.000000e+00 5.553747e-07 ; 0.301103 -5.553747e-07 0.000000e+00 1.758285e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 917 + O_Lyso_117 CZ_Lyso_119 1 0.000000e+00 5.773645e-07 ; 0.302079 -5.773645e-07 0.000000e+00 1.129108e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 918 + O_Lyso_117 NH1_Lyso_119 1 0.000000e+00 5.736511e-07 ; 0.301917 -5.736511e-07 0.000000e+00 5.169360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 919 + O_Lyso_117 NH2_Lyso_119 1 0.000000e+00 5.736511e-07 ; 0.301917 -5.736511e-07 0.000000e+00 5.169360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 920 O_Lyso_117 C_Lyso_119 1 1.393605e-03 2.560693e-06 ; 0.349974 1.896103e-01 9.829456e-01 2.558357e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 921 O_Lyso_117 O_Lyso_119 1 2.371315e-03 1.363338e-05 ; 0.423255 1.031133e-01 6.830830e-01 9.392002e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 903 922 O_Lyso_117 N_Lyso_120 1 4.418552e-04 1.885394e-07 ; 0.274381 2.588797e-01 9.999780e-01 6.863410e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 923 @@ -50493,9 +56885,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 CG_Lyso_121 1 9.183424e-04 6.278001e-07 ; 0.296804 3.358365e-01 9.994542e-01 1.560222e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 903 934 O_Lyso_117 CD1_Lyso_121 1 1.600428e-03 1.889200e-06 ; 0.325093 3.389491e-01 9.799805e-01 9.969100e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 935 O_Lyso_117 CD2_Lyso_121 1 1.600428e-03 1.889200e-06 ; 0.325093 3.389491e-01 9.799805e-01 9.969100e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 936 - O_Lyso_117 C_Lyso_121 1 0.000000e+00 8.938301e-07 ; 0.313284 -8.938301e-07 8.488000e-04 2.774000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 937 O_Lyso_117 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 938 - O_Lyso_117 N_Lyso_122 1 0.000000e+00 8.659760e-07 ; 0.312458 -8.659760e-07 7.467500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 939 O_Lyso_117 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 944 O_Lyso_117 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 947 O_Lyso_117 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 953 @@ -50514,11 +56904,8 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 O_Lyso_129 1 1.989093e-03 1.335549e-05 ; 0.434344 7.406112e-02 5.991785e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 903 1012 O_Lyso_117 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1017 O_Lyso_117 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1024 - O_Lyso_117 CB_Lyso_132 1 0.000000e+00 3.701038e-06 ; 0.352663 -3.701038e-06 6.065000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 1027 O_Lyso_117 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1029 O_Lyso_117 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1032 - O_Lyso_117 CD1_Lyso_133 1 0.000000e+00 1.901909e-06 ; 0.333631 -1.901909e-06 2.551975e-04 2.502000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 1037 - O_Lyso_117 CD2_Lyso_133 1 0.000000e+00 1.901909e-06 ; 0.333631 -1.901909e-06 2.551975e-04 2.502000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 1038 O_Lyso_117 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1040 O_Lyso_117 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1045 O_Lyso_117 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1054 @@ -50560,19 +56947,20 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.934528e-06 ; 0.354466 -3.934528e-06 9.999899e-01 9.999618e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 913 N_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.448664e-06 ; 0.364215 -5.448664e-06 5.209107e-01 2.200850e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 914 N_Lyso_118 CG_Lyso_119 1 0.000000e+00 2.848258e-06 ; 0.345050 -2.848258e-06 1.533275e-03 1.246415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 915 + N_Lyso_118 CD_Lyso_119 1 0.000000e+00 1.200494e-06 ; 0.321080 -1.200494e-06 0.000000e+00 6.461827e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 916 N_Lyso_118 C_Lyso_119 1 2.494348e-03 1.206202e-05 ; 0.411223 1.289537e-01 5.719853e-01 4.783242e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 904 921 + N_Lyso_118 O_Lyso_119 1 0.000000e+00 2.357759e-07 ; 0.280355 -2.357759e-07 0.000000e+00 2.056935e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 904 922 N_Lyso_118 N_Lyso_120 1 3.357972e-03 9.997735e-06 ; 0.379289 2.819633e-01 8.691612e-01 3.825962e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 904 923 N_Lyso_118 CA_Lyso_120 1 1.217731e-02 1.200199e-04 ; 0.463038 3.088798e-01 8.452287e-01 2.216532e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 924 N_Lyso_118 CB_Lyso_120 1 6.996904e-03 5.457744e-05 ; 0.445333 2.242532e-01 1.078220e-01 1.274145e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 925 - N_Lyso_118 CG_Lyso_120 1 0.000000e+00 4.471387e-06 ; 0.358264 -4.471387e-06 4.710975e-04 1.940125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 926 + N_Lyso_118 CG_Lyso_120 1 0.000000e+00 3.843237e-06 ; 0.353773 -3.843237e-06 4.710975e-04 1.940125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 926 + N_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.811333e-06 ; 0.344675 -2.811333e-06 0.000000e+00 1.696257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 928 N_Lyso_118 N_Lyso_121 1 2.368712e-03 9.424545e-06 ; 0.398069 1.488347e-01 2.526020e-02 2.432500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 904 931 N_Lyso_118 CA_Lyso_121 1 1.142206e-02 1.324732e-04 ; 0.475770 2.462073e-01 1.645043e-01 6.060000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 932 N_Lyso_118 CB_Lyso_121 1 8.393096e-03 5.567940e-05 ; 0.433473 3.162932e-01 6.336986e-01 1.844900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 933 N_Lyso_118 CG_Lyso_121 1 9.623574e-03 6.863538e-05 ; 0.438735 3.373376e-01 9.500584e-01 6.051350e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 934 N_Lyso_118 CD1_Lyso_121 1 5.249791e-03 2.262152e-05 ; 0.403394 3.045806e-01 5.058261e-01 3.724000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 935 N_Lyso_118 CD2_Lyso_121 1 5.249791e-03 2.262152e-05 ; 0.403394 3.045806e-01 5.058261e-01 3.724000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 936 - N_Lyso_118 CD1_Lyso_133 1 0.000000e+00 3.311854e-06 ; 0.349413 -3.311854e-06 3.709225e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 1037 - N_Lyso_118 CD2_Lyso_133 1 0.000000e+00 3.311854e-06 ; 0.349413 -3.311854e-06 3.709225e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 1038 CA_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.248066e-05 ; 0.439879 -5.248066e-05 9.999944e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 914 CA_Lyso_118 CG_Lyso_119 1 0.000000e+00 1.513699e-04 ; 0.480474 -1.513699e-04 2.272400e-01 8.612875e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 915 CA_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.315828e-04 ; 0.497805 -2.315828e-04 1.502772e-02 3.020343e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 916 @@ -50586,7 +56974,10 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_118 CA_Lyso_120 1 0.000000e+00 2.078223e-05 ; 0.407200 -2.078223e-05 1.000000e+00 4.040790e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 924 CA_Lyso_118 CB_Lyso_120 1 8.896538e-03 1.771099e-04 ; 0.520599 1.117222e-01 8.821250e-01 1.027711e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 925 CA_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.975735e-05 ; 0.405487 -1.975735e-05 4.554267e-03 1.212331e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 926 + CA_Lyso_118 SD_Lyso_120 1 0.000000e+00 6.594458e-06 ; 0.370054 -6.594458e-06 0.000000e+00 1.617096e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 905 927 + CA_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.628834e-05 ; 0.399015 -1.628834e-05 0.000000e+00 4.001416e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 928 CA_Lyso_118 C_Lyso_120 1 1.009212e-02 1.324095e-04 ; 0.485649 1.923026e-01 8.301587e-01 2.051604e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 905 929 + CA_Lyso_118 O_Lyso_120 1 0.000000e+00 2.431688e-06 ; 0.340533 -2.431688e-06 0.000000e+00 2.825447e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 905 930 CA_Lyso_118 N_Lyso_121 1 5.858098e-03 2.628615e-05 ; 0.406127 3.263821e-01 9.999847e-01 1.872525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 905 931 CA_Lyso_118 CA_Lyso_121 1 8.980221e-03 7.986268e-05 ; 0.455173 2.524470e-01 9.999790e-01 7.767805e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 932 CA_Lyso_118 CB_Lyso_121 1 3.925366e-03 1.489124e-05 ; 0.394919 2.586840e-01 9.999883e-01 6.889377e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 933 @@ -50601,10 +56992,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_118 CD_Lyso_122 1 5.043188e-03 6.197245e-05 ; 0.480377 1.026010e-01 1.037680e-02 2.839275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 905 943 CA_Lyso_118 OE1_Lyso_122 1 2.276692e-03 1.134278e-05 ; 0.413272 1.142429e-01 1.298237e-02 2.706800e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 905 944 CA_Lyso_118 NE2_Lyso_122 1 1.553337e-03 6.726442e-06 ; 0.403726 8.967804e-02 8.092195e-03 1.165975e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 905 945 - CA_Lyso_118 CB_Lyso_129 1 0.000000e+00 2.490130e-05 ; 0.413382 -2.490130e-05 1.045622e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1010 - CA_Lyso_118 CG_Lyso_133 1 0.000000e+00 7.511842e-05 ; 0.453223 -7.511842e-05 5.548250e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 1036 - CA_Lyso_118 CD1_Lyso_133 1 0.000000e+00 2.629880e-05 ; 0.415268 -2.629880e-05 7.113725e-04 1.880000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1037 - CA_Lyso_118 CD2_Lyso_133 1 0.000000e+00 2.629880e-05 ; 0.415268 -2.629880e-05 7.113725e-04 1.880000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1038 CB_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.573523e-05 ; 0.414519 -2.573523e-05 9.999996e-01 9.999948e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 913 CB_Lyso_118 CB_Lyso_119 1 0.000000e+00 1.899674e-05 ; 0.404163 -1.899674e-05 9.715885e-01 5.040540e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 914 CB_Lyso_118 CG_Lyso_119 1 0.000000e+00 5.514894e-05 ; 0.441701 -5.514894e-05 1.240656e-01 1.553741e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 915 @@ -50614,59 +57001,118 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_118 NH1_Lyso_119 1 9.858609e-04 1.548080e-06 ; 0.340928 1.569560e-01 2.953291e-02 1.360047e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 919 CB_Lyso_118 NH2_Lyso_119 1 9.858609e-04 1.548080e-06 ; 0.340928 1.569560e-01 2.953291e-02 1.360047e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 920 CB_Lyso_118 C_Lyso_119 1 0.000000e+00 7.315361e-05 ; 0.452223 -7.315361e-05 5.717280e-02 5.450265e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 906 921 + CB_Lyso_118 O_Lyso_119 1 0.000000e+00 1.935997e-06 ; 0.334125 -1.935997e-06 0.000000e+00 2.132473e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 922 + CB_Lyso_118 N_Lyso_120 1 0.000000e+00 3.075905e-06 ; 0.347268 -3.075905e-06 0.000000e+00 8.748221e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 923 + CB_Lyso_118 CA_Lyso_120 1 0.000000e+00 2.575431e-05 ; 0.414544 -2.575431e-05 0.000000e+00 1.204429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 924 + CB_Lyso_118 CB_Lyso_120 1 0.000000e+00 1.130665e-05 ; 0.387060 -1.130665e-05 0.000000e+00 6.073787e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 925 + CB_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.526285e-05 ; 0.396859 -1.526285e-05 0.000000e+00 7.777755e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 926 + CB_Lyso_118 SD_Lyso_120 1 0.000000e+00 4.263989e-06 ; 0.356849 -4.263989e-06 0.000000e+00 2.180073e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 906 927 + CB_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.268199e-05 ; 0.390780 -1.268199e-05 0.000000e+00 4.739924e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 928 + CB_Lyso_118 C_Lyso_120 1 0.000000e+00 3.503386e-06 ; 0.351054 -3.503386e-06 0.000000e+00 2.270409e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 906 929 + CB_Lyso_118 O_Lyso_120 1 0.000000e+00 3.171631e-06 ; 0.348156 -3.171631e-06 0.000000e+00 3.223388e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 930 + CB_Lyso_118 N_Lyso_121 1 0.000000e+00 3.964157e-06 ; 0.354688 -3.964157e-06 0.000000e+00 2.405985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 931 CB_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.232772e-05 ; 0.461081 -9.232772e-05 2.722147e-02 1.313523e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 932 CB_Lyso_118 CB_Lyso_121 1 1.157568e-02 1.625144e-04 ; 0.491161 2.061300e-01 4.333462e-01 8.207520e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 933 CB_Lyso_118 CG_Lyso_121 1 1.337499e-02 2.689975e-04 ; 0.521486 1.662565e-01 4.249829e-01 1.733688e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 934 CB_Lyso_118 CD1_Lyso_121 1 8.371936e-03 9.387278e-05 ; 0.473099 1.866604e-01 3.059828e-01 8.429105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 935 CB_Lyso_118 CD2_Lyso_121 1 8.371936e-03 9.387278e-05 ; 0.473099 1.866604e-01 3.059828e-01 8.429105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 936 - CB_Lyso_118 CB_Lyso_122 1 0.000000e+00 2.258067e-05 ; 0.410026 -2.258067e-05 6.986500e-05 6.848425e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 941 + CB_Lyso_118 O_Lyso_121 1 0.000000e+00 2.074188e-06 ; 0.336050 -2.074188e-06 0.000000e+00 1.742362e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 938 CB_Lyso_118 OE1_Lyso_122 1 1.099806e-03 3.199780e-06 ; 0.377834 9.450433e-02 8.879725e-03 9.282500e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 944 CB_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.517790e-05 ; 0.396675 -1.517790e-05 7.495972e-03 1.976710e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 906 945 CG_Lyso_118 O_Lyso_118 1 0.000000e+00 3.263779e-05 ; 0.422808 -3.263779e-05 1.000000e+00 9.993664e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 911 CG_Lyso_118 N_Lyso_119 1 0.000000e+00 9.638832e-05 ; 0.462738 -9.638832e-05 1.000000e+00 9.999900e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 912 CG_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.756330e-04 ; 0.518279 -3.756330e-04 9.992319e-01 9.913554e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 913 - CG_Lyso_118 CB_Lyso_119 1 0.000000e+00 3.720936e-05 ; 0.427452 -3.720936e-05 2.188325e-04 1.939577e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 914 - CG_Lyso_118 CG_Lyso_119 1 0.000000e+00 4.431351e-05 ; 0.433722 -4.431351e-05 8.139000e-05 8.472887e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 915 - CG_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.971311e-05 ; 0.419513 -2.971311e-05 1.818175e-04 2.107935e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 916 - CG_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.177559e-05 ; 0.388373 -1.177559e-05 1.250575e-04 4.707027e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 917 + CG_Lyso_118 CB_Lyso_119 1 0.000000e+00 2.804476e-05 ; 0.417498 -2.804476e-05 2.188325e-04 1.939577e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 914 + CG_Lyso_118 CG_Lyso_119 1 0.000000e+00 3.033951e-05 ; 0.420243 -3.033951e-05 8.139000e-05 8.472887e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 915 + CG_Lyso_118 CD_Lyso_119 1 0.000000e+00 1.964745e-05 ; 0.405299 -1.964745e-05 1.818175e-04 2.107935e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 916 + CG_Lyso_118 NE_Lyso_119 1 0.000000e+00 8.945613e-06 ; 0.379578 -8.945613e-06 1.250575e-04 4.707027e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 917 CG_Lyso_118 CZ_Lyso_119 1 0.000000e+00 1.376838e-05 ; 0.393466 -1.376838e-05 2.999337e-03 4.295467e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 918 + CG_Lyso_118 C_Lyso_119 1 0.000000e+00 1.311005e-05 ; 0.391862 -1.311005e-05 0.000000e+00 2.207901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 921 + CG_Lyso_118 O_Lyso_119 1 0.000000e+00 5.835008e-06 ; 0.366300 -5.835008e-06 0.000000e+00 1.545801e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 922 + CG_Lyso_118 N_Lyso_120 1 0.000000e+00 5.872572e-06 ; 0.366496 -5.872572e-06 0.000000e+00 6.028813e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 923 + CG_Lyso_118 CA_Lyso_120 1 0.000000e+00 5.440206e-05 ; 0.441199 -5.440206e-05 0.000000e+00 1.336650e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 924 + CG_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.629061e-05 ; 0.415257 -2.629061e-05 0.000000e+00 6.756497e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 925 + CG_Lyso_118 CG_Lyso_120 1 0.000000e+00 2.957603e-05 ; 0.419352 -2.957603e-05 0.000000e+00 7.728739e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 926 + CG_Lyso_118 SD_Lyso_120 1 0.000000e+00 9.883314e-06 ; 0.382744 -9.883314e-06 0.000000e+00 2.973141e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 907 927 + CG_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.315633e-05 ; 0.410887 -2.315633e-05 0.000000e+00 5.613743e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 928 + CG_Lyso_118 C_Lyso_120 1 0.000000e+00 6.945243e-06 ; 0.371656 -6.945243e-06 0.000000e+00 1.592699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 929 + CG_Lyso_118 O_Lyso_120 1 0.000000e+00 6.086363e-06 ; 0.367590 -6.086363e-06 0.000000e+00 2.771404e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 930 + CG_Lyso_118 N_Lyso_121 1 0.000000e+00 7.707981e-06 ; 0.374897 -7.707981e-06 0.000000e+00 1.616265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 931 CG_Lyso_118 CA_Lyso_121 1 0.000000e+00 2.725055e-04 ; 0.504601 -2.725055e-04 6.826372e-03 1.385842e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 932 CG_Lyso_118 CB_Lyso_121 1 1.459886e-02 2.898700e-04 ; 0.520372 1.838123e-01 3.150214e-01 9.166965e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 933 CG_Lyso_118 CG_Lyso_121 1 1.780043e-02 4.625938e-04 ; 0.544246 1.712383e-01 6.151187e-01 2.279948e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 934 CG_Lyso_118 CD1_Lyso_121 1 9.461926e-03 1.072857e-04 ; 0.473980 2.086207e-01 7.135356e-01 1.288186e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 935 CG_Lyso_118 CD2_Lyso_121 1 9.461926e-03 1.072857e-04 ; 0.473980 2.086207e-01 7.135356e-01 1.288186e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 936 - CG_Lyso_118 OE1_Lyso_122 1 0.000000e+00 5.092249e-06 ; 0.362167 -5.092249e-06 6.212825e-04 2.725732e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 944 + CG_Lyso_118 O_Lyso_121 1 0.000000e+00 4.270846e-06 ; 0.356897 -4.270846e-06 0.000000e+00 1.733440e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 938 + CG_Lyso_118 CA_Lyso_122 1 0.000000e+00 6.868969e-05 ; 0.449857 -6.868969e-05 0.000000e+00 1.969988e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 940 + CG_Lyso_118 CB_Lyso_122 1 0.000000e+00 3.408536e-05 ; 0.424340 -3.408536e-05 0.000000e+00 2.298910e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 941 + CG_Lyso_118 CG_Lyso_122 1 0.000000e+00 3.749073e-05 ; 0.427721 -3.749073e-05 0.000000e+00 4.630902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 942 + CG_Lyso_118 CD_Lyso_122 1 0.000000e+00 1.464974e-05 ; 0.395505 -1.464974e-05 0.000000e+00 3.209852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 943 + CG_Lyso_118 OE1_Lyso_122 1 0.000000e+00 4.558197e-06 ; 0.358839 -4.558197e-06 6.212825e-04 2.725732e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 944 CG_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.510837e-05 ; 0.396523 -1.510837e-05 1.921872e-03 5.406938e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 907 945 + CG_Lyso_118 NE2_Lyso_123 1 0.000000e+00 1.334501e-05 ; 0.392443 -1.334501e-05 0.000000e+00 1.674162e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 907 954 CG_Lyso_118 CD1_Lyso_133 1 5.633642e-03 1.029099e-04 ; 0.513190 7.710126e-02 6.352762e-03 1.072850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 1037 CG_Lyso_118 CD2_Lyso_133 1 5.633642e-03 1.029099e-04 ; 0.513190 7.710126e-02 6.352762e-03 1.072850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 1038 CD1_Lyso_118 C_Lyso_118 1 0.000000e+00 1.679837e-05 ; 0.400042 -1.679837e-05 9.993356e-01 9.982310e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 910 CD1_Lyso_118 O_Lyso_118 1 0.000000e+00 5.131835e-06 ; 0.362401 -5.131835e-06 5.724320e-03 1.715847e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 911 -CD1_Lyso_118 N_Lyso_119 1 0.000000e+00 4.105538e-06 ; 0.355725 -4.105538e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 912 -CD1_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.069537e-05 ; 0.420652 -3.069537e-05 2.554850e-04 2.479898e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 913 -CD1_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.602002e-06 ; 0.365058 -5.602002e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 918 -CD1_Lyso_118 NH1_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 919 -CD1_Lyso_118 NH2_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 920 -CD1_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.038135e-05 ; 0.384315 -1.038135e-05 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 932 +CD1_Lyso_118 N_Lyso_119 1 0.000000e+00 4.098506e-06 ; 0.355674 -4.098506e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 912 +CD1_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.252672e-05 ; 0.409944 -2.252672e-05 3.580000e-05 2.742214e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 913 +CD1_Lyso_118 CB_Lyso_119 1 0.000000e+00 6.404851e-06 ; 0.369155 -6.404851e-06 0.000000e+00 1.923867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 914 +CD1_Lyso_118 CG_Lyso_119 1 0.000000e+00 7.695884e-06 ; 0.374848 -7.695884e-06 0.000000e+00 2.082138e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 915 +CD1_Lyso_118 CD_Lyso_119 1 0.000000e+00 5.498258e-06 ; 0.364490 -5.498258e-06 0.000000e+00 7.817075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 916 +CD1_Lyso_118 CZ_Lyso_119 1 0.000000e+00 4.837122e-06 ; 0.360619 -4.837122e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 918 +CD1_Lyso_118 C_Lyso_119 1 0.000000e+00 3.119375e-06 ; 0.347674 -3.119375e-06 0.000000e+00 2.363649e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 921 +CD1_Lyso_118 O_Lyso_119 1 0.000000e+00 2.140343e-06 ; 0.336930 -2.140343e-06 0.000000e+00 3.264070e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 922 +CD1_Lyso_118 N_Lyso_120 1 0.000000e+00 1.276072e-06 ; 0.322718 -1.276072e-06 0.000000e+00 9.328257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 923 +CD1_Lyso_118 CA_Lyso_120 1 0.000000e+00 1.420569e-05 ; 0.394492 -1.420569e-05 0.000000e+00 3.020991e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 924 +CD1_Lyso_118 CB_Lyso_120 1 0.000000e+00 8.354209e-06 ; 0.377420 -8.354209e-06 0.000000e+00 2.137150e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 925 +CD1_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.179785e-05 ; 0.388434 -1.179785e-05 0.000000e+00 2.638198e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 926 +CD1_Lyso_118 SD_Lyso_120 1 0.000000e+00 3.875399e-06 ; 0.354019 -3.875399e-06 0.000000e+00 1.386134e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 908 927 +CD1_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.216540e-05 ; 0.389428 -1.216540e-05 0.000000e+00 3.102547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 928 +CD1_Lyso_118 C_Lyso_120 1 0.000000e+00 1.682398e-06 ; 0.330238 -1.682398e-06 0.000000e+00 6.135212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 929 +CD1_Lyso_118 O_Lyso_120 1 0.000000e+00 2.340796e-06 ; 0.339454 -2.340796e-06 0.000000e+00 1.423164e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 930 +CD1_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.315816e-06 ; 0.380863 -9.315816e-06 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 932 CD1_Lyso_118 CB_Lyso_121 1 8.562755e-03 8.008757e-05 ; 0.459013 2.288769e-01 4.780305e-01 5.844370e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 933 CD1_Lyso_118 CG_Lyso_121 1 8.545403e-03 8.994463e-05 ; 0.468138 2.029691e-01 6.898491e-01 1.388504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 934 CD1_Lyso_118 CD1_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 935 -CD1_Lyso_118 CD2_Lyso_121 1 0.000000e+00 1.477830e-05 ; 0.395794 -1.477830e-05 4.999200e-04 1.358311e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 936 -CD1_Lyso_118 OE1_Lyso_122 1 0.000000e+00 2.737036e-06 ; 0.343906 -2.737036e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 944 -CD1_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e-05 4.150325e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 1204 +CD1_Lyso_118 CD2_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 936 +CD1_Lyso_118 CA_Lyso_122 1 0.000000e+00 2.482247e-05 ; 0.413273 -2.482247e-05 0.000000e+00 1.942890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 940 +CD1_Lyso_118 CB_Lyso_122 1 0.000000e+00 1.232972e-05 ; 0.389864 -1.232972e-05 0.000000e+00 2.282417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 941 +CD1_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.343171e-05 ; 0.392655 -1.343171e-05 0.000000e+00 4.267760e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 942 +CD1_Lyso_118 CD_Lyso_122 1 0.000000e+00 5.393784e-06 ; 0.363908 -5.393784e-06 0.000000e+00 3.631082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 943 +CD1_Lyso_118 OE1_Lyso_122 1 0.000000e+00 1.674028e-06 ; 0.330101 -1.674028e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 944 +CD1_Lyso_118 NE2_Lyso_122 1 0.000000e+00 5.650745e-06 ; 0.365322 -5.650745e-06 0.000000e+00 5.201192e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 908 945 +CD1_Lyso_118 NE2_Lyso_123 1 0.000000e+00 4.843212e-06 ; 0.360657 -4.843212e-06 0.000000e+00 1.699742e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 908 954 CD2_Lyso_118 C_Lyso_118 1 0.000000e+00 1.679837e-05 ; 0.400042 -1.679837e-05 9.993356e-01 9.982310e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 910 CD2_Lyso_118 O_Lyso_118 1 0.000000e+00 5.131835e-06 ; 0.362401 -5.131835e-06 5.724320e-03 1.715847e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 911 -CD2_Lyso_118 N_Lyso_119 1 0.000000e+00 4.105538e-06 ; 0.355725 -4.105538e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 912 -CD2_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.069537e-05 ; 0.420652 -3.069537e-05 2.554850e-04 2.479898e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 913 -CD2_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.602002e-06 ; 0.365058 -5.602002e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 918 -CD2_Lyso_118 NH1_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 919 -CD2_Lyso_118 NH2_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 920 -CD2_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.038135e-05 ; 0.384315 -1.038135e-05 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 932 +CD2_Lyso_118 N_Lyso_119 1 0.000000e+00 4.098506e-06 ; 0.355674 -4.098506e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 912 +CD2_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.252672e-05 ; 0.409944 -2.252672e-05 3.580000e-05 2.742214e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 913 +CD2_Lyso_118 CB_Lyso_119 1 0.000000e+00 6.404851e-06 ; 0.369155 -6.404851e-06 0.000000e+00 1.923867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 914 +CD2_Lyso_118 CG_Lyso_119 1 0.000000e+00 7.695884e-06 ; 0.374848 -7.695884e-06 0.000000e+00 2.082138e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 915 +CD2_Lyso_118 CD_Lyso_119 1 0.000000e+00 5.498258e-06 ; 0.364490 -5.498258e-06 0.000000e+00 7.817075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 916 +CD2_Lyso_118 CZ_Lyso_119 1 0.000000e+00 4.837122e-06 ; 0.360619 -4.837122e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 918 +CD2_Lyso_118 C_Lyso_119 1 0.000000e+00 3.119375e-06 ; 0.347674 -3.119375e-06 0.000000e+00 2.363649e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 921 +CD2_Lyso_118 O_Lyso_119 1 0.000000e+00 2.140343e-06 ; 0.336930 -2.140343e-06 0.000000e+00 3.264070e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 922 +CD2_Lyso_118 N_Lyso_120 1 0.000000e+00 1.276072e-06 ; 0.322718 -1.276072e-06 0.000000e+00 9.328257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 923 +CD2_Lyso_118 CA_Lyso_120 1 0.000000e+00 1.420569e-05 ; 0.394492 -1.420569e-05 0.000000e+00 3.020991e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 924 +CD2_Lyso_118 CB_Lyso_120 1 0.000000e+00 8.354209e-06 ; 0.377420 -8.354209e-06 0.000000e+00 2.137150e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 925 +CD2_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.179785e-05 ; 0.388434 -1.179785e-05 0.000000e+00 2.638198e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 926 +CD2_Lyso_118 SD_Lyso_120 1 0.000000e+00 3.875399e-06 ; 0.354019 -3.875399e-06 0.000000e+00 1.386134e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 909 927 +CD2_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.216540e-05 ; 0.389428 -1.216540e-05 0.000000e+00 3.102547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 928 +CD2_Lyso_118 C_Lyso_120 1 0.000000e+00 1.682398e-06 ; 0.330238 -1.682398e-06 0.000000e+00 6.135212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 929 +CD2_Lyso_118 O_Lyso_120 1 0.000000e+00 2.340796e-06 ; 0.339454 -2.340796e-06 0.000000e+00 1.423164e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 930 +CD2_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.315816e-06 ; 0.380863 -9.315816e-06 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 932 CD2_Lyso_118 CB_Lyso_121 1 8.562755e-03 8.008757e-05 ; 0.459013 2.288769e-01 4.780305e-01 5.844370e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 933 CD2_Lyso_118 CG_Lyso_121 1 8.545403e-03 8.994463e-05 ; 0.468138 2.029691e-01 6.898491e-01 1.388504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 934 CD2_Lyso_118 CD1_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 935 CD2_Lyso_118 CD2_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 936 -CD2_Lyso_118 OE1_Lyso_122 1 0.000000e+00 2.737036e-06 ; 0.343906 -2.737036e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 944 -CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e-05 4.150325e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 1204 +CD2_Lyso_118 CA_Lyso_122 1 0.000000e+00 2.482247e-05 ; 0.413273 -2.482247e-05 0.000000e+00 1.942890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 940 +CD2_Lyso_118 CB_Lyso_122 1 0.000000e+00 1.232972e-05 ; 0.389864 -1.232972e-05 0.000000e+00 2.282417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 941 +CD2_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.343171e-05 ; 0.392655 -1.343171e-05 0.000000e+00 4.267760e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 942 +CD2_Lyso_118 CD_Lyso_122 1 0.000000e+00 5.393784e-06 ; 0.363908 -5.393784e-06 0.000000e+00 3.631082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 943 +CD2_Lyso_118 OE1_Lyso_122 1 0.000000e+00 1.674028e-06 ; 0.330101 -1.674028e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 944 +CD2_Lyso_118 NE2_Lyso_122 1 0.000000e+00 5.650745e-06 ; 0.365322 -5.650745e-06 0.000000e+00 5.201192e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 909 945 +CD2_Lyso_118 NE2_Lyso_123 1 0.000000e+00 4.843212e-06 ; 0.360657 -4.843212e-06 0.000000e+00 1.699742e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 909 954 C_Lyso_118 CG_Lyso_119 1 0.000000e+00 6.956693e-05 ; 0.450333 -6.956693e-05 9.998504e-01 9.995898e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 915 C_Lyso_118 CD_Lyso_119 1 0.000000e+00 3.629268e-05 ; 0.426565 -3.629268e-05 2.227182e-01 4.197419e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 916 C_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.825545e-06 ; 0.332493 -1.825545e-06 3.241629e-02 2.156350e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 917 @@ -50677,8 +57123,11 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- C_Lyso_118 N_Lyso_120 1 0.000000e+00 9.573254e-07 ; 0.315081 -9.573254e-07 9.999766e-01 9.396061e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 923 C_Lyso_118 CA_Lyso_120 1 0.000000e+00 4.142417e-06 ; 0.355990 -4.142417e-06 9.999863e-01 7.377502e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 910 924 C_Lyso_118 CB_Lyso_120 1 0.000000e+00 1.328836e-05 ; 0.392304 -1.328836e-05 5.273139e-01 1.762427e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 925 - C_Lyso_118 CG_Lyso_120 1 0.000000e+00 8.327929e-06 ; 0.377321 -8.327929e-06 9.062750e-05 1.582008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 926 + C_Lyso_118 CG_Lyso_120 1 0.000000e+00 5.649845e-06 ; 0.365317 -5.649845e-06 9.062750e-05 1.582008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 926 + C_Lyso_118 SD_Lyso_120 1 0.000000e+00 1.533989e-06 ; 0.327707 -1.533989e-06 0.000000e+00 1.638136e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 910 927 + C_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.719987e-06 ; 0.343727 -2.719987e-06 0.000000e+00 2.401359e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 910 928 C_Lyso_118 C_Lyso_120 1 3.539517e-03 1.681276e-05 ; 0.409999 1.862898e-01 9.771010e-01 2.710948e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 910 929 + C_Lyso_118 O_Lyso_120 1 0.000000e+00 4.894025e-07 ; 0.297947 -4.894025e-07 0.000000e+00 2.238965e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 910 930 C_Lyso_118 N_Lyso_121 1 2.041759e-03 3.432075e-06 ; 0.344820 3.036633e-01 9.998966e-01 2.899007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 931 C_Lyso_118 CA_Lyso_121 1 5.120600e-03 2.308233e-05 ; 0.406437 2.839894e-01 1.000000e+00 4.233590e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 910 932 C_Lyso_118 CB_Lyso_121 1 3.891384e-03 1.267657e-05 ; 0.385020 2.986389e-01 9.996453e-01 3.192487e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 933 @@ -50705,7 +57154,10 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- O_Lyso_118 O_Lyso_119 1 0.000000e+00 2.458360e-06 ; 0.340843 -2.458360e-06 1.000000e+00 8.668557e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 922 O_Lyso_118 N_Lyso_120 1 0.000000e+00 1.920812e-06 ; 0.333906 -1.920812e-06 9.998317e-01 5.947135e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 911 923 O_Lyso_118 CA_Lyso_120 1 0.000000e+00 4.737522e-06 ; 0.359995 -4.737522e-06 9.978607e-01 4.493423e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 911 924 - O_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.476098e-06 ; 0.341047 -2.476098e-06 9.986675e-04 1.798503e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 925 + O_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.363156e-06 ; 0.339723 -2.363156e-06 9.986675e-04 1.798503e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 925 + O_Lyso_118 CG_Lyso_120 1 0.000000e+00 4.172029e-06 ; 0.356201 -4.172029e-06 0.000000e+00 1.800971e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 926 + O_Lyso_118 SD_Lyso_120 1 0.000000e+00 2.259920e-06 ; 0.338460 -2.259920e-06 0.000000e+00 3.318889e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 911 927 + O_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.178932e-06 ; 0.337433 -2.178932e-06 0.000000e+00 4.694328e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 911 928 O_Lyso_118 C_Lyso_120 1 1.870780e-03 4.298259e-06 ; 0.363255 2.035601e-01 8.892819e-01 1.769673e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 929 O_Lyso_118 O_Lyso_120 1 1.952163e-03 1.300463e-05 ; 0.433774 7.326123e-02 2.930968e-01 7.157626e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 930 O_Lyso_118 N_Lyso_121 1 5.993748e-04 3.250588e-07 ; 0.285569 2.762963e-01 9.970061e-01 4.894375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 911 931 @@ -50723,7 +57175,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- O_Lyso_118 CD_Lyso_122 1 1.165663e-03 1.793342e-06 ; 0.339767 1.894187e-01 5.515642e-02 4.282475e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 943 O_Lyso_118 OE1_Lyso_122 1 1.899825e-03 3.003197e-06 ; 0.341307 3.004578e-01 5.963039e-01 1.838865e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 944 O_Lyso_118 NE2_Lyso_122 1 1.081490e-04 3.041309e-08 ; 0.255961 9.614444e-02 9.164440e-03 1.044560e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 911 945 - O_Lyso_118 C_Lyso_122 1 0.000000e+00 1.438317e-06 ; 0.325953 -1.438317e-06 1.142750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 946 O_Lyso_118 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 947 O_Lyso_118 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 953 O_Lyso_118 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 956 @@ -50785,11 +57236,14 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- N_Lyso_119 CA_Lyso_120 1 0.000000e+00 4.093116e-06 ; 0.355635 -4.093116e-06 1.000000e+00 9.999619e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 924 N_Lyso_119 CB_Lyso_120 1 0.000000e+00 5.568557e-06 ; 0.364876 -5.568557e-06 5.039729e-01 2.112203e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 925 N_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.171691e-06 ; 0.337339 -2.171691e-06 4.678127e-03 1.190564e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 926 + N_Lyso_119 SD_Lyso_120 1 0.000000e+00 6.787993e-07 ; 0.306181 -6.787993e-07 0.000000e+00 7.001225e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 912 927 + N_Lyso_119 CE_Lyso_120 1 0.000000e+00 3.242245e-06 ; 0.348795 -3.242245e-06 0.000000e+00 4.740990e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 912 928 N_Lyso_119 C_Lyso_120 1 2.155741e-03 1.103324e-05 ; 0.415130 1.053004e-01 3.014968e-01 3.974570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 912 929 + N_Lyso_119 O_Lyso_120 1 0.000000e+00 2.251407e-07 ; 0.279279 -2.251407e-07 0.000000e+00 1.753636e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 912 930 N_Lyso_119 N_Lyso_121 1 3.854545e-03 1.297274e-05 ; 0.387118 2.863218e-01 6.436907e-01 2.605515e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 912 931 N_Lyso_119 CA_Lyso_121 1 1.336116e-02 1.435891e-04 ; 0.469764 3.108187e-01 5.703386e-01 1.399285e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 932 N_Lyso_119 CB_Lyso_121 1 4.727345e-03 3.750376e-05 ; 0.446591 1.489703e-01 2.532623e-02 6.591775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 933 - N_Lyso_119 CG_Lyso_121 1 0.000000e+00 9.408603e-06 ; 0.381177 -9.408603e-06 5.900850e-04 2.875402e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 934 + N_Lyso_119 CG_Lyso_121 1 0.000000e+00 8.374968e-06 ; 0.377499 -8.374968e-06 5.900850e-04 2.875402e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 934 N_Lyso_119 N_Lyso_122 1 1.943797e-03 7.743468e-06 ; 0.398151 1.219850e-01 1.506796e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 912 939 N_Lyso_119 CA_Lyso_122 1 1.111414e-02 1.269963e-04 ; 0.474591 2.431649e-01 1.551499e-01 6.552500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 940 N_Lyso_119 CB_Lyso_122 1 7.817117e-03 4.863940e-05 ; 0.428868 3.140835e-01 6.073181e-01 1.093350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 941 @@ -50811,7 +57265,10 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CA_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.117443e-05 ; 0.407835 -2.117443e-05 1.000000e+00 3.881748e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 932 CA_Lyso_119 CB_Lyso_121 1 9.374128e-03 1.903152e-04 ; 0.522305 1.154325e-01 8.433697e-01 9.148537e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 933 CA_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.620688e-04 ; 0.535981 -5.620688e-04 3.981355e-02 1.736525e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 934 + CA_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.578528e-05 ; 0.397974 -1.578528e-05 0.000000e+00 3.003744e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 913 935 + CA_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.578528e-05 ; 0.397974 -1.578528e-05 0.000000e+00 3.003744e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 913 936 CA_Lyso_119 C_Lyso_121 1 1.059573e-02 1.355646e-04 ; 0.483618 2.070406e-01 8.448879e-01 1.572413e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 937 + CA_Lyso_119 O_Lyso_121 1 0.000000e+00 2.181963e-06 ; 0.337472 -2.181963e-06 0.000000e+00 2.249835e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 913 938 CA_Lyso_119 N_Lyso_122 1 5.710414e-03 2.424793e-05 ; 0.402409 3.362021e-01 9.999130e-01 1.549995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 939 CA_Lyso_119 CA_Lyso_122 1 8.393323e-03 6.808030e-05 ; 0.448244 2.586940e-01 9.999960e-01 6.888100e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 940 CA_Lyso_119 CB_Lyso_122 1 3.321409e-03 1.049821e-05 ; 0.383088 2.627057e-01 9.999891e-01 6.376332e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 941 @@ -50827,8 +57284,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CA_Lyso_119 CD_Lyso_123 1 1.187067e-02 1.130655e-04 ; 0.460408 3.115737e-01 5.786849e-01 6.392550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 952 CA_Lyso_119 OE1_Lyso_123 1 5.514199e-03 3.084064e-05 ; 0.421315 2.464799e-01 1.653693e-01 7.247050e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 913 953 CA_Lyso_119 NE2_Lyso_123 1 6.133623e-03 3.267773e-05 ; 0.417916 2.878209e-01 3.663874e-01 1.252075e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 913 954 - CA_Lyso_119 CD_Lyso_125 1 0.000000e+00 4.241893e-05 ; 0.432145 -4.241893e-05 1.627200e-04 7.218250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 970 - CA_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.480549e-05 ; 0.395854 -1.480549e-05 5.982300e-04 1.526750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 972 CA_Lyso_119 NH1_Lyso_125 1 4.916474e-03 4.695730e-05 ; 0.460619 1.286899e-01 1.714302e-02 7.104750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 973 CA_Lyso_119 NH2_Lyso_125 1 4.916474e-03 4.695730e-05 ; 0.460619 1.286899e-01 1.714302e-02 7.104750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 974 CB_Lyso_119 CZ_Lyso_119 1 0.000000e+00 3.156169e-06 ; 0.348014 -3.156169e-06 9.997952e-01 9.994868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 918 @@ -50840,6 +57295,16 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CB_Lyso_119 SD_Lyso_120 1 0.000000e+00 3.097145e-05 ; 0.420966 -3.097145e-05 2.032332e-02 1.475024e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 914 927 CB_Lyso_119 CE_Lyso_120 1 0.000000e+00 1.024023e-05 ; 0.383877 -1.024023e-05 4.022862e-02 1.398446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 928 CB_Lyso_119 C_Lyso_120 1 0.000000e+00 9.952669e-05 ; 0.463975 -9.952669e-05 2.121659e-02 5.606938e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 929 + CB_Lyso_119 O_Lyso_120 1 0.000000e+00 1.920656e-06 ; 0.333903 -1.920656e-06 0.000000e+00 2.303110e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 930 + CB_Lyso_119 N_Lyso_121 1 0.000000e+00 2.950839e-06 ; 0.346069 -2.950839e-06 0.000000e+00 7.943465e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 931 + CB_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.495769e-05 ; 0.413460 -2.495769e-05 0.000000e+00 1.089266e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 932 + CB_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.109381e-05 ; 0.386447 -1.109381e-05 0.000000e+00 5.231774e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 933 + CB_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.991153e-05 ; 0.419746 -2.991153e-05 0.000000e+00 1.044374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 934 + CB_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.012487e-05 ; 0.383515 -1.012487e-05 0.000000e+00 5.389606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 935 + CB_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.012487e-05 ; 0.383515 -1.012487e-05 0.000000e+00 5.389606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 936 + CB_Lyso_119 C_Lyso_121 1 0.000000e+00 3.064203e-06 ; 0.347157 -3.064203e-06 0.000000e+00 1.710922e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 937 + CB_Lyso_119 O_Lyso_121 1 0.000000e+00 2.248176e-06 ; 0.338313 -2.248176e-06 0.000000e+00 2.606576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 938 + CB_Lyso_119 N_Lyso_122 1 0.000000e+00 3.704919e-06 ; 0.352694 -3.704919e-06 0.000000e+00 1.516767e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 939 CB_Lyso_119 CA_Lyso_122 1 1.246061e-02 2.885946e-04 ; 0.533898 1.345026e-01 1.219375e-01 9.164370e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 940 CB_Lyso_119 CB_Lyso_122 1 1.088894e-02 1.280626e-04 ; 0.476877 2.314669e-01 5.949931e-01 6.920687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 941 CB_Lyso_119 CG_Lyso_122 1 2.874075e-03 2.420071e-05 ; 0.451047 8.533123e-02 4.613630e-02 8.931657e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 942 @@ -50851,7 +57316,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CB_Lyso_119 CD_Lyso_123 1 7.788195e-03 5.158501e-05 ; 0.433359 2.939612e-01 4.123398e-01 1.020287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 952 CB_Lyso_119 OE1_Lyso_123 1 2.457052e-03 6.319900e-06 ; 0.370154 2.388133e-01 1.426875e-01 9.627250e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 953 CB_Lyso_119 NE2_Lyso_123 1 3.059631e-03 8.206854e-06 ; 0.372750 2.851685e-01 4.126814e-01 1.707930e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 914 954 - CB_Lyso_119 CZ_Lyso_125 1 0.000000e+00 7.320455e-06 ; 0.373289 -7.320455e-06 5.201100e-04 8.535250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 972 CB_Lyso_119 NH1_Lyso_125 1 3.317841e-03 1.958726e-05 ; 0.425128 1.405004e-01 2.151729e-02 1.215125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 973 CB_Lyso_119 NH2_Lyso_125 1 3.317841e-03 1.958726e-05 ; 0.425128 1.405004e-01 2.151729e-02 1.215125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 974 CG_Lyso_119 NH1_Lyso_119 1 0.000000e+00 3.523511e-06 ; 0.351222 -3.523511e-06 1.000000e+00 9.968509e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 919 @@ -50863,21 +57327,28 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CG_Lyso_119 CG_Lyso_120 1 0.000000e+00 8.982752e-05 ; 0.460028 -8.982752e-05 1.911693e-01 6.566573e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 926 CG_Lyso_119 SD_Lyso_120 1 0.000000e+00 2.485895e-05 ; 0.413324 -2.485895e-05 2.808542e-02 1.104209e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 915 927 CG_Lyso_119 CE_Lyso_120 1 0.000000e+00 7.255283e-06 ; 0.373011 -7.255283e-06 3.984463e-02 1.356701e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 928 - CG_Lyso_119 C_Lyso_120 1 0.000000e+00 8.995171e-06 ; 0.379753 -8.995171e-06 8.699750e-05 2.518535e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 929 + CG_Lyso_119 C_Lyso_120 1 0.000000e+00 6.277513e-06 ; 0.368538 -6.277513e-06 8.699750e-05 2.518535e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 929 + CG_Lyso_119 O_Lyso_120 1 0.000000e+00 3.266422e-06 ; 0.349011 -3.266422e-06 0.000000e+00 1.664664e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 930 + CG_Lyso_119 N_Lyso_121 1 0.000000e+00 3.004738e-06 ; 0.346591 -3.004738e-06 0.000000e+00 4.449067e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 931 + CG_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.574582e-05 ; 0.414533 -2.574582e-05 0.000000e+00 9.952681e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 932 + CG_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.280119e-05 ; 0.391085 -1.280119e-05 0.000000e+00 4.699919e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 933 + CG_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.971566e-05 ; 0.419516 -2.971566e-05 0.000000e+00 9.070106e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 934 + CG_Lyso_119 CD1_Lyso_121 1 0.000000e+00 9.507717e-06 ; 0.381510 -9.507717e-06 0.000000e+00 3.090446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 935 + CG_Lyso_119 CD2_Lyso_121 1 0.000000e+00 9.507717e-06 ; 0.381510 -9.507717e-06 0.000000e+00 3.090446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 936 + CG_Lyso_119 C_Lyso_121 1 0.000000e+00 3.183559e-06 ; 0.348265 -3.183559e-06 0.000000e+00 1.187786e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 937 + CG_Lyso_119 O_Lyso_121 1 0.000000e+00 2.742341e-06 ; 0.343962 -2.742341e-06 0.000000e+00 1.817207e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 938 CG_Lyso_119 CA_Lyso_122 1 1.080776e-02 2.322536e-04 ; 0.527276 1.257329e-01 8.872637e-02 7.894165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 940 CG_Lyso_119 CB_Lyso_122 1 9.794484e-03 1.037658e-04 ; 0.468647 2.311260e-01 4.856054e-01 5.685515e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 941 CG_Lyso_119 CG_Lyso_122 1 3.748512e-03 2.851061e-05 ; 0.443464 1.232115e-01 8.842455e-02 8.258430e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 942 CG_Lyso_119 CD_Lyso_122 1 2.815254e-03 1.388200e-05 ; 0.412562 1.427327e-01 6.979775e-02 4.477427e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 943 CG_Lyso_119 OE1_Lyso_122 1 1.887512e-03 4.380214e-06 ; 0.363860 2.033406e-01 1.616007e-01 3.229472e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 944 CG_Lyso_119 NE2_Lyso_122 1 7.180418e-04 1.620574e-06 ; 0.362176 7.953724e-02 3.153454e-02 6.824895e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 915 945 - CG_Lyso_119 C_Lyso_122 1 0.000000e+00 8.667059e-06 ; 0.378579 -8.667059e-06 1.294250e-04 6.296650e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 946 CG_Lyso_119 CA_Lyso_123 1 1.890233e-02 4.293706e-04 ; 0.532173 2.080359e-01 7.891865e-02 5.349875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 949 CG_Lyso_119 CB_Lyso_123 1 1.515375e-02 1.847647e-04 ; 0.479752 3.107144e-01 5.691949e-01 5.397675e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 950 CG_Lyso_119 CG_Lyso_123 1 5.436441e-03 2.270451e-05 ; 0.401297 3.254297e-01 8.223435e-01 1.568362e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 951 CG_Lyso_119 CD_Lyso_123 1 2.603144e-03 5.209817e-06 ; 0.354994 3.251727e-01 7.517768e-01 1.327085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 952 CG_Lyso_119 OE1_Lyso_123 1 1.431083e-03 1.648550e-06 ; 0.323772 3.105757e-01 5.676778e-01 1.266902e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 953 CG_Lyso_119 NE2_Lyso_123 1 1.237441e-03 1.295335e-06 ; 0.318647 2.955334e-01 6.948738e-01 2.355815e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 915 954 - CG_Lyso_119 CD_Lyso_125 1 0.000000e+00 1.617878e-05 ; 0.398791 -1.617878e-05 1.053082e-03 1.671025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 970 CG_Lyso_119 NH1_Lyso_125 1 2.839151e-03 9.820004e-06 ; 0.388884 2.052131e-01 7.474636e-02 2.297825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 973 CG_Lyso_119 NH2_Lyso_125 1 2.839151e-03 9.820004e-06 ; 0.388884 2.052131e-01 7.474636e-02 2.297825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 974 CD_Lyso_119 C_Lyso_119 1 0.000000e+00 1.364603e-06 ; 0.324527 -1.364603e-06 9.995576e-01 9.947308e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 921 @@ -50888,7 +57359,16 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CD_Lyso_119 CG_Lyso_120 1 0.000000e+00 1.823410e-05 ; 0.402785 -1.823410e-05 4.516455e-02 2.813138e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 926 CD_Lyso_119 SD_Lyso_120 1 0.000000e+00 5.246025e-05 ; 0.439865 -5.246025e-05 9.211020e-03 4.952080e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 916 927 CD_Lyso_119 CE_Lyso_120 1 0.000000e+00 1.241531e-05 ; 0.390088 -1.241531e-05 3.107310e-02 9.245562e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 928 - CD_Lyso_119 C_Lyso_120 1 0.000000e+00 3.853607e-06 ; 0.353853 -3.853607e-06 1.363895e-03 3.884161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 929 + CD_Lyso_119 C_Lyso_120 1 0.000000e+00 3.800444e-06 ; 0.353443 -3.800444e-06 1.363895e-03 3.884161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 929 + CD_Lyso_119 O_Lyso_120 1 0.000000e+00 1.897804e-06 ; 0.333570 -1.897804e-06 0.000000e+00 5.575865e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 930 + CD_Lyso_119 N_Lyso_121 1 0.000000e+00 1.387297e-06 ; 0.324973 -1.387297e-06 0.000000e+00 7.517927e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 931 + CD_Lyso_119 CA_Lyso_121 1 0.000000e+00 1.970886e-05 ; 0.405404 -1.970886e-05 0.000000e+00 3.388941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 932 + CD_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.080673e-05 ; 0.385604 -1.080673e-05 0.000000e+00 2.777772e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 933 + CD_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.630704e-05 ; 0.415278 -2.630704e-05 0.000000e+00 6.282392e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 934 + CD_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.057629e-05 ; 0.384912 -1.057629e-05 0.000000e+00 4.567674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 935 + CD_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.057629e-05 ; 0.384912 -1.057629e-05 0.000000e+00 4.567674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 936 + CD_Lyso_119 C_Lyso_121 1 0.000000e+00 2.365680e-06 ; 0.339753 -2.365680e-06 0.000000e+00 7.046387e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 937 + CD_Lyso_119 O_Lyso_121 1 0.000000e+00 2.167860e-06 ; 0.337289 -2.167860e-06 0.000000e+00 1.402995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 938 CD_Lyso_119 CA_Lyso_122 1 1.169932e-02 1.991090e-04 ; 0.507172 1.718583e-01 2.254268e-01 8.256392e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 940 CD_Lyso_119 CB_Lyso_122 1 3.974822e-03 1.916507e-05 ; 0.411022 2.060938e-01 3.259977e-01 6.178660e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 941 CD_Lyso_119 CG_Lyso_122 1 4.465364e-03 2.800974e-05 ; 0.429446 1.779691e-01 2.653354e-01 8.639975e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 942 @@ -50902,7 +57382,8 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CD_Lyso_119 CD_Lyso_123 1 1.872470e-03 3.104382e-06 ; 0.344028 2.823545e-01 7.132801e-01 3.116243e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 952 CD_Lyso_119 OE1_Lyso_123 1 9.138934e-04 8.060865e-07 ; 0.309681 2.590296e-01 3.636827e-01 2.488967e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 953 CD_Lyso_119 NE2_Lyso_123 1 1.330712e-03 1.671693e-06 ; 0.328482 2.648205e-01 6.886591e-01 4.216057e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 916 954 - CD_Lyso_119 CZ_Lyso_125 1 0.000000e+00 7.159510e-06 ; 0.372598 -7.159510e-06 6.141775e-04 2.432500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 972 + CD_Lyso_119 CE_Lyso_124 1 0.000000e+00 1.557154e-05 ; 0.397522 -1.557154e-05 0.000000e+00 1.524195e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 962 + CD_Lyso_119 NZ_Lyso_124 1 0.000000e+00 6.421524e-06 ; 0.369235 -6.421524e-06 0.000000e+00 1.582157e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 916 963 CD_Lyso_119 NH1_Lyso_125 1 1.879272e-03 5.845675e-06 ; 0.382068 1.510374e-01 2.635392e-02 3.620850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 973 CD_Lyso_119 NH2_Lyso_125 1 1.879272e-03 5.845675e-06 ; 0.382068 1.510374e-01 2.635392e-02 3.620850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 974 NE_Lyso_119 C_Lyso_119 1 0.000000e+00 8.977952e-07 ; 0.313399 -8.977952e-07 2.670980e-01 8.613440e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 921 @@ -50912,19 +57393,25 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- NE_Lyso_119 CB_Lyso_120 1 1.908244e-03 1.208902e-05 ; 0.430156 7.530380e-02 1.018822e-02 2.392140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 925 NE_Lyso_119 CG_Lyso_120 1 1.376733e-03 4.598730e-06 ; 0.386632 1.030389e-01 4.442171e-02 6.116485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 926 NE_Lyso_119 CE_Lyso_120 1 1.000561e-03 2.246396e-06 ; 0.361860 1.114143e-01 3.339917e-02 3.914260e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 928 - NE_Lyso_119 CA_Lyso_122 1 0.000000e+00 8.501303e-06 ; 0.377970 -8.501303e-06 9.078075e-04 2.020462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 940 + NE_Lyso_119 C_Lyso_120 1 0.000000e+00 1.679114e-06 ; 0.330185 -1.679114e-06 0.000000e+00 3.025037e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 929 + NE_Lyso_119 O_Lyso_120 1 0.000000e+00 3.387796e-07 ; 0.288952 -3.387796e-07 0.000000e+00 1.309513e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 930 + NE_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.617703e-06 ; 0.342631 -2.617703e-06 0.000000e+00 6.632753e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 932 + NE_Lyso_119 CB_Lyso_121 1 0.000000e+00 2.213346e-06 ; 0.337873 -2.213346e-06 0.000000e+00 8.792555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 933 + NE_Lyso_119 CG_Lyso_121 1 0.000000e+00 4.970064e-06 ; 0.361435 -4.970064e-06 0.000000e+00 2.059754e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 934 + NE_Lyso_119 CD1_Lyso_121 1 0.000000e+00 2.275124e-06 ; 0.338649 -2.275124e-06 0.000000e+00 1.255538e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 935 + NE_Lyso_119 CD2_Lyso_121 1 0.000000e+00 2.275124e-06 ; 0.338649 -2.275124e-06 0.000000e+00 1.255538e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 936 + NE_Lyso_119 O_Lyso_121 1 0.000000e+00 5.679415e-07 ; 0.301665 -5.679415e-07 0.000000e+00 4.782277e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 938 + NE_Lyso_119 CA_Lyso_122 1 0.000000e+00 7.966415e-06 ; 0.375928 -7.966415e-06 9.078075e-04 2.020462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 940 NE_Lyso_119 CB_Lyso_122 1 4.512968e-03 2.350485e-05 ; 0.416341 2.166242e-01 9.733915e-02 1.506485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 941 NE_Lyso_119 CG_Lyso_122 1 3.145878e-03 1.609358e-05 ; 0.415099 1.537344e-01 4.910347e-02 2.548932e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 942 NE_Lyso_119 CD_Lyso_122 1 1.842407e-03 4.033839e-06 ; 0.360348 2.103742e-01 1.057070e-01 1.845067e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 943 NE_Lyso_119 OE1_Lyso_122 1 4.151554e-04 1.811772e-07 ; 0.275412 2.378252e-01 1.877004e-01 1.931820e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 944 NE_Lyso_119 NE2_Lyso_122 1 7.207266e-04 9.434030e-07 ; 0.330741 1.376524e-01 4.499497e-02 3.182778e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 917 945 - NE_Lyso_119 N_Lyso_123 1 0.000000e+00 1.093994e-06 ; 0.318604 -1.093994e-06 2.809875e-04 4.999250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 948 NE_Lyso_119 CB_Lyso_123 1 3.083901e-03 1.432483e-05 ; 0.408474 1.659784e-01 3.513226e-02 3.595850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 950 NE_Lyso_119 CG_Lyso_123 1 1.688618e-03 2.652106e-06 ; 0.340939 2.687893e-01 2.540353e-01 7.961400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 951 NE_Lyso_119 CD_Lyso_123 1 1.415359e-03 1.767265e-06 ; 0.328150 2.833816e-01 3.363889e-01 7.503725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 952 NE_Lyso_119 OE1_Lyso_123 1 2.891498e-04 8.359451e-08 ; 0.257144 2.500391e-01 1.770921e-01 9.555925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 953 NE_Lyso_119 NE2_Lyso_123 1 8.801496e-04 6.742461e-07 ; 0.302490 2.872332e-01 4.130878e-01 1.643020e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 917 954 - NE_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.752436e-06 ; 0.331363 -1.752436e-06 4.993325e-04 7.875750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 972 NE_Lyso_119 NH1_Lyso_125 1 2.717040e-04 2.498305e-07 ; 0.311835 7.387314e-02 5.970150e-03 1.492950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 973 NE_Lyso_119 NH2_Lyso_125 1 2.717040e-04 2.498305e-07 ; 0.311835 7.387314e-02 5.970150e-03 1.492950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 974 CZ_Lyso_119 C_Lyso_119 1 1.755987e-03 5.898970e-06 ; 0.386998 1.306792e-01 8.891228e-02 7.192495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 921 @@ -50935,27 +57422,30 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CZ_Lyso_119 CG_Lyso_120 1 8.255672e-04 1.216240e-06 ; 0.337322 1.400959e-01 6.935395e-02 4.680515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 926 CZ_Lyso_119 SD_Lyso_120 1 2.125693e-03 7.949217e-06 ; 0.393977 1.421074e-01 2.711217e-02 1.760260e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 918 927 CZ_Lyso_119 CE_Lyso_120 1 8.514006e-04 1.182000e-06 ; 0.334001 1.533171e-01 9.006845e-02 4.713097e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 928 + CZ_Lyso_119 C_Lyso_120 1 0.000000e+00 2.818189e-06 ; 0.344745 -2.818189e-06 0.000000e+00 2.504777e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 929 + CZ_Lyso_119 O_Lyso_120 1 0.000000e+00 7.066100e-07 ; 0.307207 -7.066100e-07 0.000000e+00 8.962922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 930 + CZ_Lyso_119 CA_Lyso_121 1 0.000000e+00 4.649017e-06 ; 0.359429 -4.649017e-06 0.000000e+00 6.452783e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 932 + CZ_Lyso_119 CB_Lyso_121 1 0.000000e+00 2.942088e-06 ; 0.345983 -2.942088e-06 0.000000e+00 9.320850e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 933 + CZ_Lyso_119 CG_Lyso_121 1 0.000000e+00 7.799765e-06 ; 0.375267 -7.799765e-06 0.000000e+00 2.479662e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 934 + CZ_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.019784e-06 ; 0.355100 -4.019784e-06 0.000000e+00 1.750965e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 935 + CZ_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.019784e-06 ; 0.355100 -4.019784e-06 0.000000e+00 1.750965e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 936 + CZ_Lyso_119 O_Lyso_121 1 0.000000e+00 9.576346e-07 ; 0.315089 -9.576346e-07 0.000000e+00 4.052150e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 938 CZ_Lyso_119 CA_Lyso_122 1 3.967344e-03 4.806772e-05 ; 0.479246 8.186274e-02 1.513512e-02 3.132285e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 940 CZ_Lyso_119 CB_Lyso_122 1 3.448199e-03 1.437120e-05 ; 0.401159 2.068387e-01 1.405202e-01 2.625390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 941 CZ_Lyso_119 CG_Lyso_122 1 4.495767e-03 2.773854e-05 ; 0.428266 1.821646e-01 1.560156e-01 4.686230e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 942 CZ_Lyso_119 CD_Lyso_122 1 2.481868e-03 6.751611e-06 ; 0.373627 2.280814e-01 2.556161e-01 3.173350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 943 CZ_Lyso_119 OE1_Lyso_122 1 8.935801e-04 8.957927e-07 ; 0.316358 2.228432e-01 2.440497e-01 3.351070e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 944 CZ_Lyso_119 NE2_Lyso_122 1 1.377120e-03 2.856535e-06 ; 0.357118 1.659754e-01 1.558616e-01 6.392740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 918 945 - CZ_Lyso_119 C_Lyso_122 1 0.000000e+00 2.718419e-06 ; 0.343711 -2.718419e-06 1.065570e-03 3.102525e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 946 - CZ_Lyso_119 N_Lyso_123 1 0.000000e+00 1.554673e-06 ; 0.328073 -1.554673e-06 1.177542e-03 2.050300e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 948 CZ_Lyso_119 CA_Lyso_123 1 6.679915e-03 7.763401e-05 ; 0.475934 1.436911e-01 2.287978e-02 1.122805e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 949 CZ_Lyso_119 CB_Lyso_123 1 4.838697e-03 3.022520e-05 ; 0.429148 1.936546e-01 5.984051e-02 1.434315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 950 CZ_Lyso_119 CG_Lyso_123 1 1.633076e-03 2.701940e-06 ; 0.343910 2.467613e-01 2.370921e-01 2.054660e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 951 CZ_Lyso_119 CD_Lyso_123 1 1.603674e-03 2.368296e-06 ; 0.337458 2.714791e-01 3.010199e-01 1.621257e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 952 CZ_Lyso_119 OE1_Lyso_123 1 8.967871e-04 8.521345e-07 ; 0.313547 2.359449e-01 1.755551e-01 1.873392e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 953 CZ_Lyso_119 NE2_Lyso_123 1 8.209182e-04 7.102424e-07 ; 0.308687 2.372101e-01 3.407628e-01 3.548902e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 918 954 - CZ_Lyso_119 CB_Lyso_125 1 0.000000e+00 8.705883e-06 ; 0.378720 -8.705883e-06 1.243375e-04 1.499850e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 968 - CZ_Lyso_119 CG_Lyso_125 1 0.000000e+00 6.867862e-06 ; 0.371309 -6.867862e-06 8.300900e-04 2.155400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 969 + CZ_Lyso_119 CE_Lyso_124 1 0.000000e+00 6.346727e-06 ; 0.368875 -6.346727e-06 0.000000e+00 1.460012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 962 CZ_Lyso_119 CD_Lyso_125 1 2.270081e-03 1.497494e-05 ; 0.433066 8.603152e-02 7.543840e-03 4.327000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 970 - CZ_Lyso_119 NE_Lyso_125 1 0.000000e+00 1.758706e-06 ; 0.331461 -1.758706e-06 4.859325e-04 2.257225e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 971 CZ_Lyso_119 NH1_Lyso_125 1 6.020856e-04 9.535671e-07 ; 0.341415 9.503975e-02 8.971685e-03 4.663725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 973 CZ_Lyso_119 NH2_Lyso_125 1 6.020856e-04 9.535671e-07 ; 0.341415 9.503975e-02 8.971685e-03 4.663725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 974 - CZ_Lyso_119 CG_Lyso_128 1 0.000000e+00 6.971321e-06 ; 0.371772 -6.971321e-06 7.459575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 1002 NH1_Lyso_119 C_Lyso_119 1 9.328124e-04 2.402347e-06 ; 0.370232 9.055093e-02 3.315425e-02 5.805072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 921 NH1_Lyso_119 O_Lyso_119 1 4.915112e-04 7.129760e-07 ; 0.336452 8.470948e-02 1.583236e-02 3.101922e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 922 NH1_Lyso_119 N_Lyso_120 1 1.015762e-03 3.041631e-06 ; 0.379652 8.480428e-02 7.367777e-03 3.603425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 923 @@ -50964,26 +57454,32 @@ NH1_Lyso_119 CB_Lyso_120 1 1.591224e-03 5.937052e-06 ; 0.393828 1.066183e- NH1_Lyso_119 CG_Lyso_120 1 7.498347e-04 8.826592e-07 ; 0.324941 1.592495e-01 6.864099e-02 3.204350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 926 NH1_Lyso_119 SD_Lyso_120 1 5.686677e-04 6.783921e-07 ; 0.325664 1.191726e-01 1.427419e-02 1.411552e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 919 927 NH1_Lyso_119 CE_Lyso_120 1 6.526892e-04 6.483799e-07 ; 0.315879 1.642568e-01 1.169881e-01 4.959665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 928 +NH1_Lyso_119 O_Lyso_120 1 0.000000e+00 5.693043e-07 ; 0.301726 -5.693043e-07 0.000000e+00 4.871950e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 930 +NH1_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.517657e-06 ; 0.351173 -3.517657e-06 0.000000e+00 5.988427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 932 +NH1_Lyso_119 CB_Lyso_121 1 0.000000e+00 4.135711e-06 ; 0.355942 -4.135711e-06 0.000000e+00 9.109215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 933 +NH1_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.722202e-06 ; 0.365704 -5.722202e-06 0.000000e+00 2.496760e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 934 +NH1_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 935 +NH1_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 936 +NH1_Lyso_119 O_Lyso_121 1 0.000000e+00 5.227350e-07 ; 0.299587 -5.227350e-07 0.000000e+00 2.582255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 938 NH1_Lyso_119 CA_Lyso_122 1 5.149954e-03 4.591196e-05 ; 0.455359 1.444178e-01 4.458351e-02 2.768717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 940 NH1_Lyso_119 CB_Lyso_122 1 8.620075e-04 1.370341e-06 ; 0.341628 1.355606e-01 5.392026e-02 3.970780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 941 NH1_Lyso_119 CG_Lyso_122 1 1.732415e-03 3.470677e-06 ; 0.355053 2.161871e-01 2.238309e-01 3.493420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 942 NH1_Lyso_119 CD_Lyso_122 1 5.824191e-04 3.683125e-07 ; 0.292975 2.302474e-01 2.469667e-01 2.940812e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 943 NH1_Lyso_119 OE1_Lyso_122 1 1.131655e-04 2.313304e-08 ; 0.242709 1.383997e-01 8.110194e-02 5.654948e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 944 NH1_Lyso_119 NE2_Lyso_122 1 4.940977e-04 3.040218e-07 ; 0.291641 2.007525e-01 2.420514e-01 5.084220e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 919 945 -NH1_Lyso_119 O_Lyso_122 1 0.000000e+00 6.161883e-07 ; 0.303722 -6.161883e-07 2.249000e-04 9.249725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 947 NH1_Lyso_119 CA_Lyso_123 1 3.794823e-03 2.951070e-05 ; 0.445107 1.219954e-01 1.507099e-02 9.967300e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 949 NH1_Lyso_119 CB_Lyso_123 1 1.674424e-03 6.932663e-06 ; 0.400718 1.011046e-01 1.567419e-02 2.240045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 950 NH1_Lyso_119 CG_Lyso_123 1 1.142646e-03 1.584661e-06 ; 0.333942 2.059808e-01 1.731039e-01 3.287992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 951 NH1_Lyso_119 CD_Lyso_123 1 8.517110e-04 8.309533e-07 ; 0.314930 2.182468e-01 2.123845e-01 3.185962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 952 NH1_Lyso_119 OE1_Lyso_123 1 2.074558e-04 5.517758e-08 ; 0.253594 1.949972e-01 1.031519e-01 2.420422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 953 NH1_Lyso_119 NE2_Lyso_123 1 5.243832e-04 3.171548e-07 ; 0.290806 2.167535e-01 2.872205e-01 4.434170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 919 954 +NH1_Lyso_119 CE_Lyso_124 1 0.000000e+00 3.734267e-06 ; 0.352926 -3.734267e-06 0.000000e+00 1.598097e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 962 NH1_Lyso_119 CG_Lyso_125 1 1.276955e-03 4.005507e-06 ; 0.382602 1.017732e-01 1.021281e-02 1.596475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 969 NH1_Lyso_119 CD_Lyso_125 1 7.501130e-04 1.065104e-06 ; 0.335257 1.320691e-01 1.829480e-02 4.047600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 970 NH1_Lyso_119 NE_Lyso_125 1 4.319846e-04 5.569327e-07 ; 0.329905 8.376715e-02 7.222195e-03 1.667925e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 971 NH1_Lyso_119 CZ_Lyso_125 1 7.821267e-04 1.509819e-06 ; 0.352864 1.012907e-01 1.011842e-02 5.737325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 972 NH1_Lyso_119 NH1_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 973 NH1_Lyso_119 NH2_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 974 -NH1_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e-06 1.630000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 1001 NH2_Lyso_119 C_Lyso_119 1 9.328124e-04 2.402347e-06 ; 0.370232 9.055093e-02 3.315425e-02 5.805072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 921 NH2_Lyso_119 O_Lyso_119 1 4.915112e-04 7.129760e-07 ; 0.336452 8.470948e-02 1.583236e-02 3.101922e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 922 NH2_Lyso_119 N_Lyso_120 1 1.015762e-03 3.041631e-06 ; 0.379652 8.480428e-02 7.367777e-03 3.603425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 923 @@ -50992,26 +57488,32 @@ NH2_Lyso_119 CB_Lyso_120 1 1.591224e-03 5.937052e-06 ; 0.393828 1.066183e- NH2_Lyso_119 CG_Lyso_120 1 7.498347e-04 8.826592e-07 ; 0.324941 1.592495e-01 6.864099e-02 3.204350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 926 NH2_Lyso_119 SD_Lyso_120 1 5.686677e-04 6.783921e-07 ; 0.325664 1.191726e-01 1.427419e-02 1.411552e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 920 927 NH2_Lyso_119 CE_Lyso_120 1 6.526892e-04 6.483799e-07 ; 0.315879 1.642568e-01 1.169881e-01 4.959665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 928 +NH2_Lyso_119 O_Lyso_120 1 0.000000e+00 5.693043e-07 ; 0.301726 -5.693043e-07 0.000000e+00 4.871950e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 930 +NH2_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.517657e-06 ; 0.351173 -3.517657e-06 0.000000e+00 5.988427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 932 +NH2_Lyso_119 CB_Lyso_121 1 0.000000e+00 4.135711e-06 ; 0.355942 -4.135711e-06 0.000000e+00 9.109215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 933 +NH2_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.722202e-06 ; 0.365704 -5.722202e-06 0.000000e+00 2.496760e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 934 +NH2_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 935 +NH2_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 936 +NH2_Lyso_119 O_Lyso_121 1 0.000000e+00 5.227350e-07 ; 0.299587 -5.227350e-07 0.000000e+00 2.582255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 938 NH2_Lyso_119 CA_Lyso_122 1 5.149954e-03 4.591196e-05 ; 0.455359 1.444178e-01 4.458351e-02 2.768717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 940 NH2_Lyso_119 CB_Lyso_122 1 8.620075e-04 1.370341e-06 ; 0.341628 1.355606e-01 5.392026e-02 3.970780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 941 NH2_Lyso_119 CG_Lyso_122 1 1.732415e-03 3.470677e-06 ; 0.355053 2.161871e-01 2.238309e-01 3.493420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 942 NH2_Lyso_119 CD_Lyso_122 1 5.824191e-04 3.683125e-07 ; 0.292975 2.302474e-01 2.469667e-01 2.940812e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 943 NH2_Lyso_119 OE1_Lyso_122 1 1.131655e-04 2.313304e-08 ; 0.242709 1.383997e-01 8.110194e-02 5.654948e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 944 NH2_Lyso_119 NE2_Lyso_122 1 4.940977e-04 3.040218e-07 ; 0.291641 2.007525e-01 2.420514e-01 5.084220e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 920 945 -NH2_Lyso_119 O_Lyso_122 1 0.000000e+00 6.161883e-07 ; 0.303722 -6.161883e-07 2.249000e-04 9.249725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 947 NH2_Lyso_119 CA_Lyso_123 1 3.794823e-03 2.951070e-05 ; 0.445107 1.219954e-01 1.507099e-02 9.967300e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 949 NH2_Lyso_119 CB_Lyso_123 1 1.674424e-03 6.932663e-06 ; 0.400718 1.011046e-01 1.567419e-02 2.240045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 950 NH2_Lyso_119 CG_Lyso_123 1 1.142646e-03 1.584661e-06 ; 0.333942 2.059808e-01 1.731039e-01 3.287992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 951 NH2_Lyso_119 CD_Lyso_123 1 8.517110e-04 8.309533e-07 ; 0.314930 2.182468e-01 2.123845e-01 3.185962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 952 NH2_Lyso_119 OE1_Lyso_123 1 2.074558e-04 5.517758e-08 ; 0.253594 1.949972e-01 1.031519e-01 2.420422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 953 NH2_Lyso_119 NE2_Lyso_123 1 5.243832e-04 3.171548e-07 ; 0.290806 2.167535e-01 2.872205e-01 4.434170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 920 954 +NH2_Lyso_119 CE_Lyso_124 1 0.000000e+00 3.734267e-06 ; 0.352926 -3.734267e-06 0.000000e+00 1.598097e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 962 NH2_Lyso_119 CG_Lyso_125 1 1.276955e-03 4.005507e-06 ; 0.382602 1.017732e-01 1.021281e-02 1.596475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 969 NH2_Lyso_119 CD_Lyso_125 1 7.501130e-04 1.065104e-06 ; 0.335257 1.320691e-01 1.829480e-02 4.047600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 970 NH2_Lyso_119 NE_Lyso_125 1 4.319846e-04 5.569327e-07 ; 0.329905 8.376715e-02 7.222195e-03 1.667925e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 971 NH2_Lyso_119 CZ_Lyso_125 1 7.821267e-04 1.509819e-06 ; 0.352864 1.012907e-01 1.011842e-02 5.737325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 972 NH2_Lyso_119 NH1_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 973 -NH2_Lyso_119 NH2_Lyso_125 1 1.859033e-04 1.106428e-07 ; 0.290028 7.808919e-02 6.474685e-03 5.061850e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 974 -NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e-06 1.630000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 1001 +NH2_Lyso_119 NH2_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 974 C_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.583233e-05 ; 0.414649 -2.583233e-05 1.000000e+00 9.995241e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 926 C_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.557603e-05 ; 0.397531 -1.557603e-05 1.031542e-01 1.803241e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 921 927 C_Lyso_119 CE_Lyso_120 1 0.000000e+00 2.008446e-06 ; 0.335149 -2.008446e-06 2.372814e-02 7.425151e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 928 @@ -51019,8 +57521,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_119 N_Lyso_121 1 0.000000e+00 8.153963e-07 ; 0.310895 -8.153963e-07 9.999921e-01 9.338163e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 931 C_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.659760e-06 ; 0.352334 -3.659760e-06 1.000000e+00 7.206881e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 932 C_Lyso_119 CB_Lyso_121 1 2.907515e-03 2.821186e-05 ; 0.461833 7.491216e-02 5.872115e-01 1.389171e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 933 - C_Lyso_119 CG_Lyso_121 1 0.000000e+00 1.238448e-05 ; 0.390008 -1.238448e-05 1.308482e-03 2.198137e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 934 + C_Lyso_119 CG_Lyso_121 1 0.000000e+00 1.219219e-05 ; 0.389499 -1.219219e-05 1.308482e-03 2.198137e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 934 + C_Lyso_119 CD1_Lyso_121 1 0.000000e+00 3.260024e-06 ; 0.348954 -3.260024e-06 0.000000e+00 2.841950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 935 + C_Lyso_119 CD2_Lyso_121 1 0.000000e+00 3.260024e-06 ; 0.348954 -3.260024e-06 0.000000e+00 2.841950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 936 C_Lyso_119 C_Lyso_121 1 3.416352e-03 1.500669e-05 ; 0.404688 1.944376e-01 9.952319e-01 2.360560e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 921 937 + C_Lyso_119 O_Lyso_121 1 0.000000e+00 4.442862e-07 ; 0.295555 -4.442862e-07 0.000000e+00 1.989364e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 921 938 C_Lyso_119 N_Lyso_122 1 1.965917e-03 3.041731e-06 ; 0.340089 3.176506e-01 9.999914e-01 2.215128e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 939 C_Lyso_119 CA_Lyso_122 1 4.812586e-03 1.985614e-05 ; 0.400485 2.916099e-01 9.999980e-01 3.656147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 940 C_Lyso_119 CB_Lyso_122 1 3.482804e-03 1.013762e-05 ; 0.377863 2.991315e-01 9.996585e-01 3.162410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 941 @@ -51034,7 +57539,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_119 CD_Lyso_123 1 4.004036e-03 1.264471e-05 ; 0.383032 3.169764e-01 6.420849e-01 1.233900e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 921 952 C_Lyso_119 OE1_Lyso_123 1 1.790901e-03 2.924769e-06 ; 0.343165 2.741520e-01 2.816504e-01 1.909975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 921 953 C_Lyso_119 NE2_Lyso_123 1 1.526235e-03 2.203954e-06 ; 0.336199 2.642288e-01 2.326926e-01 5.310975e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 921 954 - C_Lyso_119 CG_Lyso_125 1 0.000000e+00 1.136624e-05 ; 0.387229 -1.136624e-05 7.965000e-06 5.375000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 969 C_Lyso_119 CD_Lyso_125 1 5.145333e-03 4.812717e-05 ; 0.459018 1.375234e-01 2.031930e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 970 C_Lyso_119 NH1_Lyso_125 1 2.184539e-03 6.924888e-06 ; 0.383274 1.722847e-01 3.966505e-02 8.075000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 973 C_Lyso_119 NH2_Lyso_125 1 2.184539e-03 6.924888e-06 ; 0.383274 1.722847e-01 3.966505e-02 8.075000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 974 @@ -51048,6 +57552,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_119 N_Lyso_121 1 0.000000e+00 1.446269e-06 ; 0.326102 -1.446269e-06 9.998720e-01 5.807599e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 931 O_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.510966e-06 ; 0.351117 -3.510966e-06 9.994410e-01 4.317410e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 922 932 O_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.844890e-06 ; 0.332785 -1.844890e-06 4.595707e-03 1.489961e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 933 + O_Lyso_119 CG_Lyso_121 1 0.000000e+00 6.915977e-06 ; 0.371525 -6.915977e-06 0.000000e+00 2.378034e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 922 934 + O_Lyso_119 CD1_Lyso_121 1 0.000000e+00 3.031150e-06 ; 0.346844 -3.031150e-06 0.000000e+00 1.045814e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 922 935 + O_Lyso_119 CD2_Lyso_121 1 0.000000e+00 3.031150e-06 ; 0.346844 -3.031150e-06 0.000000e+00 1.045814e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 922 936 O_Lyso_119 C_Lyso_121 1 1.656147e-03 3.227613e-06 ; 0.353425 2.124497e-01 9.727908e-01 1.631485e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 937 O_Lyso_119 O_Lyso_121 1 2.869988e-03 1.747702e-05 ; 0.427331 1.178237e-01 6.115083e-01 6.335088e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 938 O_Lyso_119 N_Lyso_122 1 5.463747e-04 2.608025e-07 ; 0.279557 2.861603e-01 9.999319e-01 4.060100e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 939 @@ -51066,11 +57573,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_119 OE1_Lyso_123 1 1.598235e-03 1.923198e-06 ; 0.326135 3.320454e-01 8.580716e-01 1.215030e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 953 O_Lyso_119 NE2_Lyso_123 1 4.715286e-04 2.010756e-07 ; 0.274352 2.764374e-01 2.943127e-01 7.214100e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 922 954 O_Lyso_119 C_Lyso_123 1 1.310184e-03 5.227279e-06 ; 0.398251 8.209731e-02 6.993820e-03 8.475000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 955 - O_Lyso_119 O_Lyso_123 1 0.000000e+00 6.146764e-06 ; 0.367892 -6.146764e-06 1.507500e-06 1.863200e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 956 + O_Lyso_119 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 956 O_Lyso_119 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 965 - O_Lyso_119 CG_Lyso_125 1 0.000000e+00 3.412306e-06 ; 0.350284 -3.412306e-06 1.548250e-05 4.248500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 969 O_Lyso_119 CD_Lyso_125 1 2.353959e-03 1.156426e-05 ; 0.412306 1.197899e-01 1.444475e-02 5.935000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 970 - O_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.064093e-06 ; 0.317869 -1.064093e-06 2.206900e-04 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 972 O_Lyso_119 NH1_Lyso_125 1 8.025160e-04 1.629869e-06 ; 0.355863 9.878586e-02 9.642290e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 973 O_Lyso_119 NH2_Lyso_125 1 8.025160e-04 1.629869e-06 ; 0.355863 9.878586e-02 9.642290e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 974 O_Lyso_119 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 976 @@ -51127,7 +57632,10 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_120 CA_Lyso_121 1 0.000000e+00 4.065364e-06 ; 0.355433 -4.065364e-06 1.000000e+00 9.999501e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 932 N_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.707520e-06 ; 0.365626 -5.707520e-06 4.876190e-01 1.794021e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 933 N_Lyso_120 CG_Lyso_121 1 0.000000e+00 5.270526e-05 ; 0.440036 -5.270526e-05 5.597063e-02 1.784202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 934 + N_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.633058e-06 ; 0.329420 -1.633058e-06 0.000000e+00 2.834774e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 935 + N_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.633058e-06 ; 0.329420 -1.633058e-06 0.000000e+00 2.834774e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 936 N_Lyso_120 C_Lyso_121 1 2.370932e-03 1.186035e-05 ; 0.413552 1.184897e-01 3.786436e-01 3.872713e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 923 937 + N_Lyso_120 O_Lyso_121 1 0.000000e+00 2.344768e-07 ; 0.280226 -2.344768e-07 0.000000e+00 1.497238e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 923 938 N_Lyso_120 N_Lyso_122 1 3.725136e-03 1.212018e-05 ; 0.384941 2.862300e-01 6.703272e-01 2.718135e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 939 N_Lyso_120 CA_Lyso_122 1 1.290563e-02 1.353782e-04 ; 0.467873 3.075741e-01 6.244134e-01 1.679130e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 940 N_Lyso_120 CB_Lyso_122 1 5.795816e-03 4.506615e-05 ; 0.445098 1.863454e-01 5.198919e-02 9.731125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 941 @@ -51139,12 +57647,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_120 OE1_Lyso_123 1 1.162590e-03 1.566722e-06 ; 0.332349 2.156758e-01 9.141679e-02 1.824000e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 923 953 N_Lyso_120 NE2_Lyso_123 1 1.303258e-03 2.398014e-06 ; 0.350055 1.770717e-01 4.349231e-02 4.281175e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 923 954 N_Lyso_120 CD_Lyso_125 1 5.077605e-03 3.472966e-05 ; 0.435686 1.855912e-01 5.124007e-02 2.483500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 970 - N_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.315160e-06 ; 0.323530 -1.315160e-06 5.379500e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 971 N_Lyso_120 CZ_Lyso_125 1 2.126587e-03 8.839352e-06 ; 0.400980 1.279045e-01 1.688590e-02 9.725000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 923 972 N_Lyso_120 NH1_Lyso_125 1 1.644756e-03 3.552756e-06 ; 0.359537 1.903608e-01 5.616549e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 973 N_Lyso_120 NH2_Lyso_125 1 1.644756e-03 3.552756e-06 ; 0.359537 1.903608e-01 5.616549e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 974 - N_Lyso_120 CA_Lyso_129 1 0.000000e+00 7.609229e-06 ; 0.374494 -7.609229e-06 1.398905e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 1009 - N_Lyso_120 CB_Lyso_129 1 0.000000e+00 3.053842e-06 ; 0.347059 -3.053842e-06 6.863650e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 1010 CA_Lyso_120 CE_Lyso_120 1 0.000000e+00 1.045471e-05 ; 0.384541 -1.045471e-05 1.000000e+00 9.999979e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 924 928 CA_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.233679e-05 ; 0.439778 -5.233679e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 933 CA_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.062411e-04 ; 0.466507 -1.062411e-04 9.998918e-01 9.966560e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 934 @@ -51156,7 +57661,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.209261e-05 ; 0.409280 -2.209261e-05 9.999795e-01 4.479360e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 940 CA_Lyso_120 CB_Lyso_122 1 8.261429e-03 1.680050e-04 ; 0.522450 1.015613e-01 7.803370e-01 1.105446e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 941 CA_Lyso_120 CG_Lyso_122 1 0.000000e+00 2.621708e-04 ; 0.502978 -2.621708e-04 1.971473e-02 1.411765e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 942 + CA_Lyso_120 CD_Lyso_122 1 0.000000e+00 5.040759e-06 ; 0.361861 -5.040759e-06 0.000000e+00 1.125626e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 943 + CA_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.909199e-06 ; 0.361064 -4.909199e-06 0.000000e+00 4.738062e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 944 + CA_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.876733e-06 ; 0.375574 -7.876733e-06 0.000000e+00 1.918789e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 924 945 CA_Lyso_120 C_Lyso_122 1 1.011310e-02 1.319985e-04 ; 0.485230 1.937045e-01 8.341087e-01 2.006502e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 946 + CA_Lyso_120 O_Lyso_122 1 0.000000e+00 2.382980e-06 ; 0.339959 -2.382980e-06 0.000000e+00 2.751997e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 947 CA_Lyso_120 N_Lyso_123 1 5.559779e-03 2.281982e-05 ; 0.400137 3.386437e-01 1.000000e+00 1.478987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 948 CA_Lyso_120 CA_Lyso_123 1 7.632898e-03 5.770494e-05 ; 0.443017 2.524096e-01 1.000000e+00 7.773557e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 949 CA_Lyso_120 CB_Lyso_123 1 3.781957e-03 1.351866e-05 ; 0.391023 2.645085e-01 9.999862e-01 6.158905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 950 @@ -51165,9 +57674,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_120 OE1_Lyso_123 1 1.470165e-03 1.812526e-06 ; 0.327456 2.981178e-01 5.271646e-01 1.700530e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 953 CA_Lyso_120 NE2_Lyso_123 1 2.579380e-03 9.240212e-06 ; 0.391166 1.800067e-01 1.274864e-01 3.991655e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 924 954 CA_Lyso_120 C_Lyso_123 1 1.551273e-02 1.789346e-04 ; 0.475336 3.362188e-01 9.298242e-01 3.903650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 955 - CA_Lyso_120 O_Lyso_123 1 0.000000e+00 7.708432e-06 ; 0.374899 -7.708432e-06 5.330000e-06 8.128450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 956 CA_Lyso_120 N_Lyso_124 1 1.295441e-02 1.327579e-04 ; 0.466059 3.160204e-01 6.303809e-01 7.839000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 957 CA_Lyso_120 CA_Lyso_124 1 3.637181e-02 9.785863e-04 ; 0.547401 3.379643e-01 9.615849e-01 3.347750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 958 + CA_Lyso_120 CE_Lyso_124 1 0.000000e+00 3.240880e-05 ; 0.422560 -3.240880e-05 0.000000e+00 1.628485e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 962 CA_Lyso_120 C_Lyso_124 1 9.483856e-03 1.485420e-04 ; 0.500200 1.513772e-01 2.652680e-02 5.000000e-09 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 964 CA_Lyso_120 N_Lyso_125 1 8.244385e-03 4.998356e-05 ; 0.427017 3.399612e-01 9.992535e-01 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 966 CA_Lyso_120 CA_Lyso_125 1 1.061366e-02 8.283068e-05 ; 0.445370 3.400000e-01 1.000000e+00 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 967 @@ -51198,12 +57707,26 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 CD1_Lyso_121 1 0.000000e+00 4.323635e-05 ; 0.432833 -4.323635e-05 1.147480e-02 2.327955e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 925 935 CB_Lyso_120 CD2_Lyso_121 1 0.000000e+00 4.323635e-05 ; 0.432833 -4.323635e-05 1.147480e-02 2.327955e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 925 936 CB_Lyso_120 C_Lyso_121 1 0.000000e+00 8.733193e-05 ; 0.458949 -8.733193e-05 4.030437e-02 6.367828e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 937 + CB_Lyso_120 O_Lyso_121 1 0.000000e+00 1.964114e-06 ; 0.334527 -1.964114e-06 0.000000e+00 2.764798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 938 + CB_Lyso_120 N_Lyso_122 1 0.000000e+00 3.033582e-06 ; 0.346867 -3.033582e-06 0.000000e+00 8.911078e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 939 + CB_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.608425e-05 ; 0.414984 -2.608425e-05 0.000000e+00 1.339936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 940 + CB_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.124592e-05 ; 0.386886 -1.124592e-05 0.000000e+00 6.490710e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 941 + CB_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.575682e-05 ; 0.397914 -1.575682e-05 0.000000e+00 8.952767e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 942 + CB_Lyso_120 CD_Lyso_122 1 0.000000e+00 3.683549e-06 ; 0.352524 -3.683549e-06 0.000000e+00 2.050237e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 943 + CB_Lyso_120 OE1_Lyso_122 1 0.000000e+00 2.150054e-06 ; 0.337058 -2.150054e-06 0.000000e+00 1.026013e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 944 + CB_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.335149e-06 ; 0.373351 -7.335149e-06 0.000000e+00 2.667474e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 945 + CB_Lyso_120 C_Lyso_122 1 0.000000e+00 3.550625e-06 ; 0.351446 -3.550625e-06 0.000000e+00 2.379452e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 946 + CB_Lyso_120 O_Lyso_122 1 0.000000e+00 2.924302e-06 ; 0.345808 -2.924302e-06 0.000000e+00 3.312408e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 947 + CB_Lyso_120 N_Lyso_123 1 0.000000e+00 3.822853e-06 ; 0.353616 -3.822853e-06 0.000000e+00 1.871000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 948 CB_Lyso_120 CA_Lyso_123 1 1.159513e-02 2.665393e-04 ; 0.533230 1.261044e-01 1.396495e-01 1.233640e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 949 CB_Lyso_120 CB_Lyso_123 1 1.073681e-02 1.393246e-04 ; 0.484758 2.068535e-01 4.056143e-01 7.576080e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 950 CB_Lyso_120 CG_Lyso_123 1 0.000000e+00 9.431702e-05 ; 0.461901 -9.431702e-05 2.145667e-02 1.025043e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 951 CB_Lyso_120 CD_Lyso_123 1 0.000000e+00 9.089622e-05 ; 0.460481 -9.089622e-05 1.405887e-02 3.890957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 952 CB_Lyso_120 OE1_Lyso_123 1 1.645344e-03 4.660855e-06 ; 0.376156 1.452070e-01 4.869472e-02 2.978453e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 953 CB_Lyso_120 NE2_Lyso_123 1 0.000000e+00 3.724297e-05 ; 0.427484 -3.724297e-05 1.308349e-02 5.976530e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 954 + CB_Lyso_120 CD_Lyso_124 1 0.000000e+00 1.554814e-05 ; 0.397472 -1.554814e-05 0.000000e+00 1.509155e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 961 + CB_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.687156e-05 ; 0.400187 -1.687156e-05 0.000000e+00 2.644212e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 962 + CB_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.609620e-06 ; 0.370125 -6.609620e-06 0.000000e+00 1.921620e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 963 CB_Lyso_120 N_Lyso_125 1 8.279188e-03 6.219097e-05 ; 0.442544 2.755423e-01 2.892867e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 966 CB_Lyso_120 CA_Lyso_125 1 1.000650e-02 7.362504e-05 ; 0.441019 3.400000e-01 1.000000e+00 4.166750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 967 CB_Lyso_120 CB_Lyso_125 1 3.557380e-03 9.305129e-06 ; 0.371192 3.399995e-01 9.999900e-01 5.557250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 968 @@ -51216,7 +57739,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 C_Lyso_125 1 8.395692e-03 5.219057e-05 ; 0.428801 3.376455e-01 9.557038e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 975 CB_Lyso_120 O_Lyso_125 1 2.486342e-03 4.552041e-06 ; 0.349763 3.395124e-01 9.906621e-01 5.819250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 976 CB_Lyso_120 CA_Lyso_126 1 1.674064e-02 3.937900e-04 ; 0.535281 1.779178e-01 4.420623e-02 2.265000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 978 - CB_Lyso_120 N_Lyso_128 1 0.000000e+00 5.831199e-06 ; 0.366280 -5.831199e-06 3.110750e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 999 CB_Lyso_120 CA_Lyso_128 1 1.534812e-02 1.739508e-04 ; 0.473946 3.385509e-01 9.725004e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 1000 CB_Lyso_120 CB_Lyso_128 1 7.353990e-03 3.987556e-05 ; 0.419145 3.390621e-01 9.821150e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1001 CB_Lyso_120 CG_Lyso_128 1 8.878893e-03 6.827563e-05 ; 0.444274 2.886635e-01 3.723766e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1002 @@ -51231,19 +57753,35 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 C_Lyso_129 1 9.368781e-03 9.225585e-05 ; 0.462969 2.378550e-01 1.400803e-01 7.262500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 1011 CB_Lyso_120 CB_Lyso_132 1 1.072344e-02 1.545315e-04 ; 0.493303 1.860335e-01 5.167802e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1027 CB_Lyso_120 CG_Lyso_132 1 3.545236e-03 3.122454e-05 ; 0.454439 1.006316e-01 9.990905e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 1028 - CB_Lyso_120 OD1_Lyso_132 1 0.000000e+00 2.338566e-06 ; 0.339427 -2.338566e-06 5.051725e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 1029 CB_Lyso_120 ND2_Lyso_132 1 2.861733e-03 1.105107e-05 ; 0.396092 1.852653e-01 5.091980e-02 1.426000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 1030 CG_Lyso_120 O_Lyso_120 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.864189e-01 9.682842e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 930 CG_Lyso_120 N_Lyso_121 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.997006e-01 9.926778e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 931 CG_Lyso_120 CA_Lyso_121 1 0.000000e+00 4.172079e-04 ; 0.522833 -4.172079e-04 5.516113e-01 8.230204e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 932 - CG_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.719935e-05 ; 0.427443 -3.719935e-05 1.029647e-03 9.679500e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 934 - CG_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.803848e-05 ; 0.402423 -1.803848e-05 9.497450e-04 1.042434e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 949 + CG_Lyso_120 CB_Lyso_121 1 0.000000e+00 1.334924e-05 ; 0.392453 -1.334924e-05 0.000000e+00 1.617911e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 933 + CG_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.556530e-05 ; 0.425846 -3.556530e-05 1.029647e-03 9.679500e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 934 + CG_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.291196e-05 ; 0.391366 -1.291196e-05 0.000000e+00 1.851093e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 926 935 + CG_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.291196e-05 ; 0.391366 -1.291196e-05 0.000000e+00 1.851093e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 926 936 + CG_Lyso_120 C_Lyso_121 1 0.000000e+00 6.609740e-06 ; 0.370125 -6.609740e-06 0.000000e+00 2.880684e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 937 + CG_Lyso_120 O_Lyso_121 1 0.000000e+00 3.377745e-06 ; 0.349987 -3.377745e-06 0.000000e+00 2.007917e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 938 + CG_Lyso_120 N_Lyso_122 1 0.000000e+00 3.094737e-06 ; 0.347444 -3.094737e-06 0.000000e+00 5.508529e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 939 + CG_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.727959e-05 ; 0.416537 -2.727959e-05 0.000000e+00 1.275226e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 940 + CG_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.330563e-05 ; 0.392346 -1.330563e-05 0.000000e+00 6.495525e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 941 + CG_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.688102e-05 ; 0.400206 -1.688102e-05 0.000000e+00 7.484357e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 942 + CG_Lyso_120 CD_Lyso_122 1 0.000000e+00 4.507250e-06 ; 0.358503 -4.507250e-06 0.000000e+00 2.288453e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 943 + CG_Lyso_120 OE1_Lyso_122 1 0.000000e+00 3.184206e-06 ; 0.348271 -3.184206e-06 0.000000e+00 1.340201e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 944 + CG_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.874667e-06 ; 0.375566 -7.874667e-06 0.000000e+00 2.736038e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 945 + CG_Lyso_120 C_Lyso_122 1 0.000000e+00 3.413319e-06 ; 0.350293 -3.413319e-06 0.000000e+00 1.417166e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 946 + CG_Lyso_120 O_Lyso_122 1 0.000000e+00 4.317771e-06 ; 0.357222 -4.317771e-06 0.000000e+00 2.122633e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 947 + CG_Lyso_120 N_Lyso_123 1 0.000000e+00 3.746730e-06 ; 0.353024 -3.746730e-06 0.000000e+00 1.633940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 948 + CG_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.601165e-05 ; 0.398446 -1.601165e-05 9.497450e-04 1.042434e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 949 CG_Lyso_120 CB_Lyso_123 1 7.425475e-03 1.000041e-04 ; 0.487771 1.378385e-01 9.442809e-02 6.655627e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 950 CG_Lyso_120 CG_Lyso_123 1 0.000000e+00 6.634472e-05 ; 0.448557 -6.634472e-05 1.733663e-02 8.431875e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 951 CG_Lyso_120 CD_Lyso_123 1 3.121424e-03 2.083718e-05 ; 0.433925 1.168978e-01 3.861014e-02 4.071827e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 952 CG_Lyso_120 OE1_Lyso_123 1 1.187085e-03 1.945586e-06 ; 0.343369 1.810727e-01 1.044433e-01 3.203767e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 953 CG_Lyso_120 NE2_Lyso_123 1 1.475517e-03 7.591666e-06 ; 0.415495 7.169545e-02 2.487814e-02 6.261250e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 954 - CG_Lyso_120 N_Lyso_125 1 0.000000e+00 6.462845e-06 ; 0.369433 -6.462845e-06 1.010750e-05 1.124000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 966 + CG_Lyso_120 CD_Lyso_124 1 0.000000e+00 1.637481e-05 ; 0.399192 -1.637481e-05 0.000000e+00 2.142265e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 961 + CG_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.745903e-05 ; 0.401330 -1.745903e-05 0.000000e+00 3.391667e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 962 + CG_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.929332e-06 ; 0.371585 -6.929332e-06 0.000000e+00 2.673960e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 963 CG_Lyso_120 CA_Lyso_125 1 2.106900e-02 3.320251e-04 ; 0.500712 3.342388e-01 8.950636e-01 1.286375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 967 CG_Lyso_120 CB_Lyso_125 1 5.563208e-03 2.277751e-05 ; 0.399973 3.396911e-01 9.940740e-01 2.380600e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 968 CG_Lyso_120 CG_Lyso_125 1 8.439127e-03 5.473455e-05 ; 0.431844 3.252921e-01 7.535056e-01 3.363100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 969 @@ -51254,7 +57792,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CG_Lyso_120 NH2_Lyso_125 1 1.534047e-03 1.974203e-06 ; 0.329806 2.980062e-01 4.457166e-01 5.612875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 974 CG_Lyso_120 C_Lyso_125 1 7.416681e-03 7.127691e-05 ; 0.461094 1.929347e-01 5.901732e-02 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 975 CG_Lyso_120 O_Lyso_125 1 5.200295e-03 2.291234e-05 ; 0.404893 2.950710e-01 4.212400e-01 3.563750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 976 - CG_Lyso_120 N_Lyso_128 1 0.000000e+00 4.940244e-06 ; 0.361254 -4.940244e-06 1.518850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 999 CG_Lyso_120 CA_Lyso_128 1 1.199223e-02 1.059471e-04 ; 0.454672 3.393525e-01 9.876181e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 1000 CG_Lyso_120 CB_Lyso_128 1 3.817832e-03 1.071821e-05 ; 0.375593 3.399783e-01 9.995817e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 1001 CG_Lyso_120 CG_Lyso_128 1 4.082355e-03 1.279555e-05 ; 0.382553 3.256135e-01 7.581803e-01 1.080000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 1002 @@ -51271,12 +57808,33 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CG_Lyso_120 ND2_Lyso_132 1 2.113888e-03 4.097993e-06 ; 0.353114 2.726044e-01 2.733862e-01 5.020750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 1030 SD_Lyso_120 C_Lyso_120 1 0.000000e+00 2.678365e-05 ; 0.415900 -2.678365e-05 1.226826e-01 5.705207e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 929 SD_Lyso_120 O_Lyso_120 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 1.434420e-02 6.410809e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 930 + SD_Lyso_120 N_Lyso_121 1 0.000000e+00 2.535029e-06 ; 0.341716 -2.535029e-06 0.000000e+00 1.267655e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 931 + SD_Lyso_120 CA_Lyso_121 1 0.000000e+00 1.186391e-05 ; 0.388614 -1.186391e-05 0.000000e+00 8.669690e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 932 + SD_Lyso_120 CB_Lyso_121 1 0.000000e+00 4.226683e-06 ; 0.356588 -4.226683e-06 0.000000e+00 1.275375e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 933 + SD_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.086609e-05 ; 0.385780 -1.086609e-05 0.000000e+00 1.882128e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 934 + SD_Lyso_120 CD1_Lyso_121 1 0.000000e+00 5.543834e-06 ; 0.364741 -5.543834e-06 0.000000e+00 3.737462e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 935 + SD_Lyso_120 CD2_Lyso_121 1 0.000000e+00 5.543834e-06 ; 0.364741 -5.543834e-06 0.000000e+00 3.737462e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 936 + SD_Lyso_120 C_Lyso_121 1 0.000000e+00 1.669598e-06 ; 0.330028 -1.669598e-06 0.000000e+00 1.889796e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 937 + SD_Lyso_120 O_Lyso_121 1 0.000000e+00 3.574985e-06 ; 0.351646 -3.574985e-06 0.000000e+00 2.960446e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 938 + SD_Lyso_120 N_Lyso_122 1 0.000000e+00 1.805158e-06 ; 0.332182 -1.805158e-06 0.000000e+00 4.354560e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 939 + SD_Lyso_120 CA_Lyso_122 1 0.000000e+00 7.794700e-06 ; 0.375246 -7.794700e-06 0.000000e+00 1.735360e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 940 + SD_Lyso_120 CB_Lyso_122 1 0.000000e+00 6.394449e-06 ; 0.369105 -6.394449e-06 0.000000e+00 1.781878e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 941 + SD_Lyso_120 CG_Lyso_122 1 0.000000e+00 5.691478e-06 ; 0.365540 -5.691478e-06 0.000000e+00 2.704112e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 942 + SD_Lyso_120 CD_Lyso_122 1 0.000000e+00 2.477864e-06 ; 0.341067 -2.477864e-06 0.000000e+00 1.423861e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 943 + SD_Lyso_120 OE1_Lyso_122 1 0.000000e+00 1.819242e-06 ; 0.332397 -1.819242e-06 0.000000e+00 1.124876e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 944 + SD_Lyso_120 NE2_Lyso_122 1 0.000000e+00 5.910881e-06 ; 0.366694 -5.910881e-06 0.000000e+00 2.017583e-02 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 945 + SD_Lyso_120 C_Lyso_122 1 0.000000e+00 3.050498e-06 ; 0.347028 -3.050498e-06 0.000000e+00 3.758850e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 946 + SD_Lyso_120 O_Lyso_122 1 0.000000e+00 1.309817e-06 ; 0.323421 -1.309817e-06 0.000000e+00 9.787735e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 947 SD_Lyso_120 CA_Lyso_123 1 0.000000e+00 8.651464e-05 ; 0.458590 -8.651464e-05 6.876742e-03 5.834173e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 949 SD_Lyso_120 CB_Lyso_123 1 2.867292e-03 1.455618e-05 ; 0.414568 1.412006e-01 6.821577e-02 4.506875e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 950 SD_Lyso_120 CG_Lyso_123 1 1.866704e-03 1.054747e-05 ; 0.422032 8.259290e-02 3.067765e-02 6.260305e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 951 SD_Lyso_120 CD_Lyso_123 1 1.246485e-03 3.669116e-06 ; 0.378570 1.058651e-01 3.150231e-02 4.108005e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 952 SD_Lyso_120 OE1_Lyso_123 1 5.913160e-04 7.394924e-07 ; 0.328236 1.182077e-01 3.249815e-02 3.341955e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 953 SD_Lyso_120 NE2_Lyso_123 1 3.185816e-04 3.499844e-07 ; 0.321222 7.249911e-02 2.496634e-02 6.187025e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 954 + SD_Lyso_120 CG_Lyso_124 1 0.000000e+00 6.806697e-06 ; 0.371032 -6.806697e-06 0.000000e+00 1.993150e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 960 + SD_Lyso_120 CD_Lyso_124 1 0.000000e+00 7.154948e-06 ; 0.372578 -7.154948e-06 0.000000e+00 2.832190e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 961 + SD_Lyso_120 CE_Lyso_124 1 0.000000e+00 7.477989e-06 ; 0.373952 -7.477989e-06 0.000000e+00 3.923372e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 962 + SD_Lyso_120 NZ_Lyso_124 1 0.000000e+00 2.980214e-06 ; 0.346354 -2.980214e-06 0.000000e+00 3.173037e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 963 SD_Lyso_120 CA_Lyso_125 1 9.509902e-03 1.023239e-04 ; 0.469858 2.209608e-01 1.012028e-01 2.452975e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 967 SD_Lyso_120 CB_Lyso_125 1 2.424573e-03 5.442533e-06 ; 0.361849 2.700285e-01 2.601658e-01 3.246875e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 968 SD_Lyso_120 CG_Lyso_125 1 3.603830e-03 1.394010e-05 ; 0.396202 2.329177e-01 1.273845e-01 5.289700e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 969 @@ -51285,7 +57843,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 CZ_Lyso_125 1 2.063556e-03 3.814285e-06 ; 0.350321 2.790997e-01 3.097835e-01 7.520250e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 972 SD_Lyso_120 NH1_Lyso_125 1 1.265554e-03 1.632214e-06 ; 0.329926 2.453152e-01 1.617043e-01 8.815850e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 973 SD_Lyso_120 NH2_Lyso_125 1 1.265554e-03 1.632214e-06 ; 0.329926 2.453152e-01 1.617043e-01 8.815850e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 974 - SD_Lyso_120 C_Lyso_125 1 0.000000e+00 3.590849e-06 ; 0.351776 -3.590849e-06 1.462625e-04 5.000250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 975 SD_Lyso_120 O_Lyso_125 1 1.065233e-03 3.603223e-06 ; 0.387443 7.872962e-02 6.554970e-03 1.257725e-04 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 976 SD_Lyso_120 CA_Lyso_128 1 5.471775e-03 2.210216e-05 ; 0.399072 3.386583e-01 9.745124e-01 2.498500e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1000 SD_Lyso_120 CB_Lyso_128 1 2.201860e-03 3.567056e-06 ; 0.342705 3.397891e-01 9.959505e-01 2.501500e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 1001 @@ -51299,7 +57856,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 CA_Lyso_129 1 1.956124e-03 2.860718e-06 ; 0.336909 3.343934e-01 8.977304e-01 2.498250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1009 SD_Lyso_120 CB_Lyso_129 1 5.193738e-03 2.051333e-05 ; 0.397581 3.287486e-01 8.053266e-01 2.496250e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 1010 SD_Lyso_120 C_Lyso_129 1 6.303261e-03 3.694473e-05 ; 0.424617 2.688550e-01 2.543568e-01 1.500000e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 1011 - SD_Lyso_120 N_Lyso_132 1 0.000000e+00 2.118501e-06 ; 0.336643 -2.118501e-06 1.263950e-04 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 1025 SD_Lyso_120 CA_Lyso_132 1 1.280590e-02 1.298961e-04 ; 0.465262 3.156199e-01 6.255412e-01 2.499250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1026 SD_Lyso_120 CB_Lyso_132 1 1.933731e-03 2.815251e-06 ; 0.336656 3.320589e-01 8.582946e-01 3.360250e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 1027 SD_Lyso_120 CG_Lyso_132 1 2.610869e-03 5.182931e-06 ; 0.354513 3.288021e-01 8.061564e-01 3.292000e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 1028 @@ -51307,14 +57863,36 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 ND2_Lyso_132 1 1.170469e-03 1.062953e-06 ; 0.311190 3.222151e-01 7.101857e-01 4.734500e-05 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 1030 CE_Lyso_120 C_Lyso_120 1 0.000000e+00 1.665746e-05 ; 0.399761 -1.665746e-05 1.115494e-02 2.481681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 929 CE_Lyso_120 O_Lyso_120 1 0.000000e+00 1.533824e-06 ; 0.327704 -1.533824e-06 3.272782e-03 5.483406e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 930 - CE_Lyso_120 N_Lyso_123 1 0.000000e+00 4.959382e-06 ; 0.361370 -4.959382e-06 7.692500e-06 1.520802e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 948 + CE_Lyso_120 N_Lyso_121 1 0.000000e+00 2.431395e-06 ; 0.340529 -2.431395e-06 0.000000e+00 5.846793e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 931 + CE_Lyso_120 CA_Lyso_121 1 0.000000e+00 1.756141e-05 ; 0.401526 -1.756141e-05 0.000000e+00 7.281486e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 932 + CE_Lyso_120 CB_Lyso_121 1 0.000000e+00 6.852996e-06 ; 0.371242 -6.852996e-06 0.000000e+00 1.332794e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 933 + CE_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.822823e-05 ; 0.402775 -1.822823e-05 0.000000e+00 2.189639e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 934 + CE_Lyso_120 CD1_Lyso_121 1 0.000000e+00 5.976407e-06 ; 0.367032 -5.976407e-06 0.000000e+00 7.775097e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 935 + CE_Lyso_120 CD2_Lyso_121 1 0.000000e+00 5.976407e-06 ; 0.367032 -5.976407e-06 0.000000e+00 7.775097e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 936 + CE_Lyso_120 C_Lyso_121 1 0.000000e+00 3.230062e-06 ; 0.348686 -3.230062e-06 0.000000e+00 2.758548e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 937 + CE_Lyso_120 O_Lyso_121 1 0.000000e+00 2.432884e-06 ; 0.340547 -2.432884e-06 0.000000e+00 4.828911e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 938 + CE_Lyso_120 N_Lyso_122 1 0.000000e+00 8.979730e-07 ; 0.313405 -8.979730e-07 0.000000e+00 6.270552e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 939 + CE_Lyso_120 CA_Lyso_122 1 0.000000e+00 1.757008e-05 ; 0.401542 -1.757008e-05 0.000000e+00 4.245342e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 940 + CE_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.251441e-05 ; 0.390347 -1.251441e-05 0.000000e+00 3.545930e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 941 + CE_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.694452e-05 ; 0.400331 -1.694452e-05 0.000000e+00 4.804809e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 942 + CE_Lyso_120 CD_Lyso_122 1 0.000000e+00 4.152746e-06 ; 0.356064 -4.152746e-06 0.000000e+00 2.990677e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 943 + CE_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.222070e-06 ; 0.356555 -4.222070e-06 0.000000e+00 2.087993e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 944 + CE_Lyso_120 NE2_Lyso_122 1 0.000000e+00 9.397752e-06 ; 0.381141 -9.397752e-06 0.000000e+00 3.470042e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 945 + CE_Lyso_120 C_Lyso_122 1 0.000000e+00 1.991293e-06 ; 0.334910 -1.991293e-06 0.000000e+00 7.470965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 946 + CE_Lyso_120 O_Lyso_122 1 0.000000e+00 3.593926e-06 ; 0.351801 -3.593926e-06 0.000000e+00 1.287935e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 947 + CE_Lyso_120 N_Lyso_123 1 0.000000e+00 2.765557e-06 ; 0.344203 -2.765557e-06 7.692500e-06 1.520802e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 948 CE_Lyso_120 CA_Lyso_123 1 0.000000e+00 9.555559e-05 ; 0.462404 -9.555559e-05 6.930685e-03 1.062401e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 949 CE_Lyso_120 CB_Lyso_123 1 0.000000e+00 5.984393e-06 ; 0.367072 -5.984393e-06 1.635364e-02 7.928277e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 950 CE_Lyso_120 CG_Lyso_123 1 0.000000e+00 1.593293e-05 ; 0.398283 -1.593293e-05 1.787470e-02 1.312042e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 951 CE_Lyso_120 CD_Lyso_123 1 0.000000e+00 1.561101e-06 ; 0.328185 -1.561101e-06 2.213234e-02 8.550935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 952 CE_Lyso_120 OE1_Lyso_123 1 1.632525e-04 9.472550e-08 ; 0.288803 7.033849e-02 2.306906e-02 5.959545e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 953 CE_Lyso_120 NE2_Lyso_123 1 0.000000e+00 9.987169e-06 ; 0.383078 -9.987169e-06 2.757784e-02 1.227040e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 954 - CE_Lyso_120 C_Lyso_123 1 0.000000e+00 1.119887e-05 ; 0.386751 -1.119887e-05 1.850000e-07 1.108817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 955 + CE_Lyso_120 CA_Lyso_124 1 0.000000e+00 2.569343e-05 ; 0.414462 -2.569343e-05 0.000000e+00 2.470017e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 958 + CE_Lyso_120 CB_Lyso_124 1 0.000000e+00 1.293739e-05 ; 0.391430 -1.293739e-05 0.000000e+00 3.223130e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 959 + CE_Lyso_120 CG_Lyso_124 1 0.000000e+00 1.370152e-05 ; 0.393306 -1.370152e-05 0.000000e+00 4.974507e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 960 + CE_Lyso_120 CD_Lyso_124 1 0.000000e+00 9.407647e-06 ; 0.381174 -9.407647e-06 0.000000e+00 6.368430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 961 + CE_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.335691e-05 ; 0.392472 -1.335691e-05 0.000000e+00 8.356552e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 962 + CE_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.848256e-06 ; 0.371220 -6.848256e-06 0.000000e+00 6.362712e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 963 CE_Lyso_120 CB_Lyso_125 1 5.891203e-03 4.333217e-05 ; 0.440996 2.002339e-01 6.791698e-02 4.989700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 968 CE_Lyso_120 CG_Lyso_125 1 3.915189e-03 2.364067e-05 ; 0.426728 1.621011e-01 3.260645e-02 1.071780e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 969 CE_Lyso_120 CD_Lyso_125 1 3.504699e-03 1.335959e-05 ; 0.395237 2.298520e-01 1.580745e-01 1.896685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 970 @@ -51322,7 +57900,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CE_Lyso_120 CZ_Lyso_125 1 2.549113e-03 5.572690e-06 ; 0.360257 2.915099e-01 4.431104e-01 1.623200e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 972 CE_Lyso_120 NH1_Lyso_125 1 1.253589e-03 1.430358e-06 ; 0.323257 2.746664e-01 4.402369e-01 2.230012e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 973 CE_Lyso_120 NH2_Lyso_125 1 1.253589e-03 1.430358e-06 ; 0.323257 2.746664e-01 4.402369e-01 2.230012e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 974 - CE_Lyso_120 O_Lyso_125 1 0.000000e+00 2.809177e-06 ; 0.344653 -2.809177e-06 4.930000e-06 1.252300e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 976 CE_Lyso_120 CA_Lyso_128 1 1.191757e-02 1.068016e-04 ; 0.455755 3.324584e-01 8.649190e-01 5.684750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1000 CE_Lyso_120 CB_Lyso_128 1 3.854029e-03 1.098175e-05 ; 0.376524 3.381415e-01 9.648688e-01 6.403500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1001 CE_Lyso_120 CG_Lyso_128 1 2.528910e-03 4.916227e-06 ; 0.353278 3.252181e-01 7.524335e-01 1.036275e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1002 @@ -51335,13 +57912,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CE_Lyso_120 CA_Lyso_129 1 4.944582e-03 1.877398e-05 ; 0.394976 3.255688e-01 7.575289e-01 7.867750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1009 CE_Lyso_120 CB_Lyso_129 1 2.281954e-03 7.784914e-06 ; 0.387994 1.672246e-01 3.598494e-02 9.912000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 1010 CE_Lyso_120 C_Lyso_129 1 3.556144e-03 2.237768e-05 ; 0.429674 1.412809e-01 2.184290e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 1011 - CE_Lyso_120 N_Lyso_132 1 0.000000e+00 2.888792e-06 ; 0.345456 -2.888792e-06 1.017485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 1025 CE_Lyso_120 CA_Lyso_132 1 1.600402e-02 2.081712e-04 ; 0.484952 3.075939e-01 5.360225e-01 7.479250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1026 CE_Lyso_120 CB_Lyso_132 1 2.667464e-03 5.370697e-06 ; 0.355349 3.312123e-01 8.444251e-01 7.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1027 CE_Lyso_120 CG_Lyso_132 1 2.147870e-03 3.476825e-06 ; 0.342659 3.317213e-01 8.527365e-01 1.000500e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 1028 CE_Lyso_120 OD1_Lyso_132 1 2.072641e-03 3.635900e-06 ; 0.347281 2.953767e-01 4.237254e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 1029 CE_Lyso_120 ND2_Lyso_132 1 1.229839e-03 1.132208e-06 ; 0.311898 3.339721e-01 8.904817e-01 1.197800e-04 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 1030 - CE_Lyso_120 CG_Lyso_133 1 0.000000e+00 3.529569e-05 ; 0.425576 -3.529569e-05 5.959250e-05 4.803500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1036 C_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.179322e-05 ; 0.421885 -3.179322e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 934 C_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.811013e-05 ; 0.402556 -1.811013e-05 2.107826e-02 4.334415e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 935 C_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.811013e-05 ; 0.402556 -1.811013e-05 2.107826e-02 4.334415e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 936 @@ -51350,7 +57925,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_120 CA_Lyso_122 1 0.000000e+00 4.621666e-06 ; 0.359253 -4.621666e-06 1.000000e+00 8.096144e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 940 C_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.355135e-05 ; 0.392945 -1.355135e-05 4.665216e-01 2.137457e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 941 C_Lyso_120 CG_Lyso_122 1 0.000000e+00 5.633657e-06 ; 0.365230 -5.633657e-06 2.102325e-03 1.971297e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 942 + C_Lyso_120 CD_Lyso_122 1 0.000000e+00 7.725401e-07 ; 0.309500 -7.725401e-07 0.000000e+00 6.518202e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 943 + C_Lyso_120 OE1_Lyso_122 1 0.000000e+00 8.867997e-07 ; 0.313078 -8.867997e-07 0.000000e+00 2.313647e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 944 + C_Lyso_120 NE2_Lyso_122 1 0.000000e+00 1.309424e-06 ; 0.323412 -1.309424e-06 0.000000e+00 1.190541e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 929 945 C_Lyso_120 C_Lyso_122 1 3.474084e-03 1.634274e-05 ; 0.409337 1.846272e-01 9.833501e-01 2.816981e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 946 + C_Lyso_120 O_Lyso_122 1 0.000000e+00 4.715714e-07 ; 0.297027 -4.715714e-07 0.000000e+00 2.270806e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 947 C_Lyso_120 N_Lyso_123 1 1.878942e-03 2.747321e-06 ; 0.336899 3.212606e-01 9.999973e-01 2.066490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 948 C_Lyso_120 CA_Lyso_123 1 4.431528e-03 1.681368e-05 ; 0.394928 2.920009e-01 1.000000e+00 3.628750e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 949 C_Lyso_120 CB_Lyso_123 1 4.182161e-03 1.432912e-05 ; 0.388272 3.051559e-01 9.982185e-01 2.812200e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 950 @@ -51366,16 +57945,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_120 CB_Lyso_125 1 3.977243e-03 1.163327e-05 ; 0.378170 3.399403e-01 9.988515e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 968 C_Lyso_120 CG_Lyso_125 1 7.918434e-03 4.835823e-05 ; 0.427535 3.241517e-01 7.371500e-01 2.482750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 969 C_Lyso_120 CD_Lyso_125 1 7.870317e-03 5.228862e-05 ; 0.433580 2.961538e-01 4.301088e-01 1.530750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 970 - C_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.710294e-06 ; 0.330691 -1.710294e-06 5.994950e-04 2.499000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 971 - C_Lyso_120 CZ_Lyso_125 1 0.000000e+00 2.922455e-06 ; 0.345790 -2.922455e-06 6.375025e-04 4.992500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 972 - C_Lyso_120 NH1_Lyso_125 1 0.000000e+00 1.562727e-06 ; 0.328214 -1.562727e-06 1.137112e-03 1.231850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 973 - C_Lyso_120 NH2_Lyso_125 1 0.000000e+00 1.562727e-06 ; 0.328214 -1.562727e-06 1.137112e-03 1.231850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 974 C_Lyso_120 C_Lyso_125 1 6.477481e-03 3.147766e-05 ; 0.411560 3.332345e-01 8.779319e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 975 C_Lyso_120 O_Lyso_125 1 3.185457e-03 8.183057e-06 ; 0.370076 3.100044e-01 5.614715e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 976 - C_Lyso_120 N_Lyso_126 1 0.000000e+00 1.605541e-06 ; 0.328954 -1.605541e-06 9.443700e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 977 C_Lyso_120 CA_Lyso_126 1 6.601547e-03 9.529235e-05 ; 0.493441 1.143335e-01 1.300502e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 978 - C_Lyso_120 CE3_Lyso_126 1 0.000000e+00 2.706493e-06 ; 0.343585 -2.706493e-06 1.098052e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 985 - C_Lyso_120 N_Lyso_129 1 0.000000e+00 1.629156e-06 ; 0.329354 -1.629156e-06 8.524125e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 1008 C_Lyso_120 CA_Lyso_129 1 1.415649e-02 1.560113e-04 ; 0.471737 3.211408e-01 6.956555e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 1009 C_Lyso_120 CB_Lyso_129 1 4.945074e-03 1.802289e-05 ; 0.392291 3.392043e-01 9.848053e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 1010 O_Lyso_120 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 930 930 @@ -51387,21 +57959,24 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_120 O_Lyso_121 1 0.000000e+00 2.638841e-06 ; 0.342861 -2.638841e-06 1.000000e+00 9.021052e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 938 O_Lyso_120 N_Lyso_122 1 0.000000e+00 2.940970e-06 ; 0.345972 -2.940970e-06 9.998305e-01 6.873837e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 939 O_Lyso_120 CA_Lyso_122 1 0.000000e+00 5.755850e-06 ; 0.365883 -5.755850e-06 9.982677e-01 5.386058e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 940 - O_Lyso_120 CB_Lyso_122 1 0.000000e+00 2.631534e-06 ; 0.342782 -2.631534e-06 7.310850e-04 2.300440e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 941 - O_Lyso_120 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 930 944 + O_Lyso_120 CB_Lyso_122 1 0.000000e+00 2.422502e-06 ; 0.340425 -2.422502e-06 7.310850e-04 2.300440e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 941 + O_Lyso_120 CG_Lyso_122 1 0.000000e+00 4.326511e-06 ; 0.357282 -4.326511e-06 0.000000e+00 2.299256e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 942 + O_Lyso_120 CD_Lyso_122 1 0.000000e+00 5.557315e-07 ; 0.301119 -5.557315e-07 0.000000e+00 3.158209e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 943 + O_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.174910e-06 ; 0.356222 -4.174910e-06 0.000000e+00 5.761013e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 944 + O_Lyso_120 NE2_Lyso_122 1 0.000000e+00 1.415141e-06 ; 0.325512 -1.415141e-06 0.000000e+00 2.856101e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 945 O_Lyso_120 C_Lyso_122 1 1.942614e-03 4.678531e-06 ; 0.366118 2.016525e-01 9.139911e-01 1.886851e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 946 O_Lyso_120 O_Lyso_122 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.633032e-01 7.529735e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 947 O_Lyso_120 N_Lyso_123 1 5.744124e-04 2.870168e-07 ; 0.281696 2.873957e-01 9.992199e-01 3.961897e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 948 O_Lyso_120 CA_Lyso_123 1 1.105457e-03 1.163382e-06 ; 0.318931 2.626037e-01 9.999721e-01 6.388750e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 949 O_Lyso_120 CB_Lyso_123 1 1.300464e-03 1.567757e-06 ; 0.326235 2.696857e-01 9.970563e-01 5.558575e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 950 O_Lyso_120 CG_Lyso_123 1 3.730428e-03 1.938330e-05 ; 0.416177 1.794856e-01 2.496431e-01 7.895207e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 951 + O_Lyso_120 CD_Lyso_123 1 0.000000e+00 8.900638e-07 ; 0.313174 -8.900638e-07 0.000000e+00 2.374175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 952 O_Lyso_120 OE1_Lyso_123 1 3.002612e-03 1.616143e-05 ; 0.418630 1.394629e-01 9.476128e-02 6.473562e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 953 - O_Lyso_120 NE2_Lyso_123 1 0.000000e+00 1.124492e-06 ; 0.319335 -1.124492e-06 2.889100e-04 3.054470e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 954 + O_Lyso_120 NE2_Lyso_123 1 0.000000e+00 9.214813e-07 ; 0.314080 -9.214813e-07 2.889100e-04 3.054470e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 954 O_Lyso_120 C_Lyso_123 1 1.088453e-03 8.711265e-07 ; 0.304704 3.399996e-01 9.999927e-01 3.012625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 955 O_Lyso_120 O_Lyso_123 1 3.532844e-03 1.042122e-05 ; 0.378703 2.994129e-01 9.947370e-01 3.129847e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 956 O_Lyso_120 N_Lyso_124 1 5.165898e-04 1.962243e-07 ; 0.269113 3.400000e-01 1.000000e+00 9.065250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 957 O_Lyso_120 CA_Lyso_124 1 1.939642e-03 2.766332e-06 ; 0.335504 3.400000e-01 1.000000e+00 2.543700e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 958 - O_Lyso_120 CB_Lyso_124 1 0.000000e+00 2.059738e-06 ; 0.335854 -2.059738e-06 1.248792e-03 3.531200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 959 O_Lyso_120 C_Lyso_124 1 1.865453e-03 2.558797e-06 ; 0.333331 3.399953e-01 9.999102e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 964 O_Lyso_120 O_Lyso_124 1 8.504138e-03 5.661531e-05 ; 0.433728 3.193498e-01 6.720897e-01 1.540300e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 965 O_Lyso_120 N_Lyso_125 1 3.324822e-04 8.128266e-08 ; 0.250057 3.399999e-01 9.999990e-01 2.501000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 966 @@ -51409,10 +57984,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_120 CB_Lyso_125 1 1.272382e-03 1.190413e-06 ; 0.312738 3.399990e-01 9.999807e-01 2.497000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 968 O_Lyso_120 CG_Lyso_125 1 2.458178e-03 4.494910e-06 ; 0.349691 3.360825e-01 9.273876e-01 9.882250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 969 O_Lyso_120 CD_Lyso_125 1 3.728383e-03 1.148329e-05 ; 0.381438 3.026320e-01 4.872101e-01 1.237025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 970 - O_Lyso_120 NE_Lyso_125 1 0.000000e+00 7.056616e-07 ; 0.307173 -7.056616e-07 6.641750e-05 3.555000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 971 - O_Lyso_120 CZ_Lyso_125 1 0.000000e+00 1.444523e-06 ; 0.326070 -1.444523e-06 1.088000e-05 7.200250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 972 - O_Lyso_120 NH1_Lyso_125 1 0.000000e+00 9.801419e-07 ; 0.315700 -9.801419e-07 1.575000e-06 1.284500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 973 - O_Lyso_120 NH2_Lyso_125 1 0.000000e+00 9.801419e-07 ; 0.315700 -9.801419e-07 1.575000e-06 1.284500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 974 O_Lyso_120 C_Lyso_125 1 2.523938e-03 4.696379e-06 ; 0.350709 3.391050e-01 9.829249e-01 2.498250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 975 O_Lyso_120 O_Lyso_125 1 2.362329e-03 4.103614e-06 ; 0.346714 3.399806e-01 9.996266e-01 2.499750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 976 O_Lyso_120 N_Lyso_126 1 1.040667e-03 2.769398e-06 ; 0.372259 9.776378e-02 9.454502e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 977 @@ -51472,8 +58043,10 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_121 CD2_Lyso_121 1 0.000000e+00 1.037287e-05 ; 0.384289 -1.037287e-05 9.961291e-01 8.771985e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 931 936 N_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.896097e-06 ; 0.354176 -3.896097e-06 1.000000e+00 9.999348e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 940 N_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.265439e-06 ; 0.363178 -5.265439e-06 5.298968e-01 1.953765e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 941 - N_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.321365e-06 ; 0.349497 -3.321365e-06 6.044725e-04 1.182381e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 942 + N_Lyso_121 CG_Lyso_122 1 0.000000e+00 2.833287e-06 ; 0.344898 -2.833287e-06 6.044725e-04 1.182381e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 942 + N_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.545832e-06 ; 0.327917 -1.545832e-06 0.000000e+00 1.702080e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 931 945 N_Lyso_121 C_Lyso_122 1 2.431522e-03 1.221589e-05 ; 0.413848 1.209960e-01 3.620296e-01 3.528446e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 946 + N_Lyso_121 O_Lyso_122 1 0.000000e+00 2.192096e-07 ; 0.278658 -2.192096e-07 0.000000e+00 1.588291e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 931 947 N_Lyso_121 N_Lyso_123 1 3.807637e-03 1.140878e-05 ; 0.379691 3.176963e-01 8.345471e-01 1.847020e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 931 948 N_Lyso_121 CA_Lyso_123 1 1.290338e-02 1.268754e-04 ; 0.462856 3.280723e-01 7.949142e-01 1.144340e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 949 N_Lyso_121 CB_Lyso_123 1 5.056881e-03 3.987095e-05 ; 0.446131 1.603426e-01 3.152160e-02 6.515900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 950 @@ -51482,28 +58055,33 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_121 N_Lyso_125 1 2.242898e-03 8.657705e-06 ; 0.396064 1.452634e-01 2.358259e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 931 966 N_Lyso_121 CA_Lyso_125 1 1.191704e-02 1.266161e-04 ; 0.468871 2.804062e-01 3.176703e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 967 N_Lyso_121 CB_Lyso_125 1 4.677059e-03 3.494435e-05 ; 0.442148 1.564980e-01 2.927376e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 968 - N_Lyso_121 CG_Lyso_125 1 0.000000e+00 5.582965e-06 ; 0.364955 -5.582965e-06 4.838750e-05 1.213750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 969 N_Lyso_121 O_Lyso_125 1 1.010028e-03 2.760178e-06 ; 0.373910 9.239947e-02 8.527255e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 931 976 - N_Lyso_121 CE3_Lyso_126 1 0.000000e+00 1.681564e-06 ; 0.330225 -1.681564e-06 6.790675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 985 N_Lyso_121 CZ3_Lyso_126 1 2.816634e-03 1.404319e-05 ; 0.413323 1.412326e-01 2.182261e-02 2.493500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 987 N_Lyso_121 CA_Lyso_129 1 1.085730e-02 1.027678e-04 ; 0.459927 2.867651e-01 3.590187e-01 2.502250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 1009 N_Lyso_121 CB_Lyso_129 1 3.514626e-03 9.126773e-06 ; 0.370743 3.383616e-01 9.689647e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 931 1010 CA_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.322164e-05 ; 0.440393 -5.322164e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 941 CA_Lyso_121 CG_Lyso_122 1 0.000000e+00 2.406653e-04 ; 0.499403 -2.406653e-04 1.899719e-01 8.596623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 942 - CA_Lyso_121 CD_Lyso_122 1 0.000000e+00 9.997584e-06 ; 0.383111 -9.997584e-06 5.588175e-04 4.288610e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 943 - CA_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.694085e-06 ; 0.343453 -2.694085e-06 9.201200e-04 7.220802e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 944 - CA_Lyso_121 NE2_Lyso_122 1 0.000000e+00 9.931321e-06 ; 0.382899 -9.931321e-06 4.995625e-04 2.406872e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 945 + CA_Lyso_121 CD_Lyso_122 1 0.000000e+00 8.107999e-06 ; 0.376481 -8.107999e-06 5.588175e-04 4.288610e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 943 + CA_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.409349e-06 ; 0.340271 -2.409349e-06 9.201200e-04 7.220802e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 944 + CA_Lyso_121 NE2_Lyso_122 1 0.000000e+00 7.819107e-06 ; 0.375344 -7.819107e-06 4.995625e-04 2.406872e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 945 CA_Lyso_121 C_Lyso_122 1 0.000000e+00 9.283172e-06 ; 0.380751 -9.283172e-06 9.999987e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 946 CA_Lyso_121 O_Lyso_122 1 0.000000e+00 6.039407e-05 ; 0.445058 -6.039407e-05 5.213396e-02 7.127128e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 947 CA_Lyso_121 N_Lyso_123 1 0.000000e+00 2.833043e-06 ; 0.344896 -2.833043e-06 9.999936e-01 4.197850e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 948 CA_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.841263e-05 ; 0.403113 -1.841263e-05 1.000000e+00 3.974752e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 949 CA_Lyso_121 CB_Lyso_123 1 8.175238e-03 1.748252e-04 ; 0.526846 9.557333e-02 6.302487e-01 1.001863e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 950 + CA_Lyso_121 CG_Lyso_123 1 0.000000e+00 2.570155e-05 ; 0.414473 -2.570155e-05 0.000000e+00 1.298752e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 951 + CA_Lyso_121 CD_Lyso_123 1 0.000000e+00 4.511173e-06 ; 0.358529 -4.511173e-06 0.000000e+00 8.812852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 952 + CA_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.827412e-06 ; 0.360559 -4.827412e-06 0.000000e+00 4.165345e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 953 + CA_Lyso_121 NE2_Lyso_123 1 0.000000e+00 6.618481e-06 ; 0.370166 -6.618481e-06 0.000000e+00 1.600852e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 954 CA_Lyso_121 C_Lyso_123 1 9.756213e-03 1.140877e-04 ; 0.476423 2.085757e-01 9.541849e-01 1.724135e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 955 + CA_Lyso_121 O_Lyso_123 1 0.000000e+00 2.262600e-06 ; 0.338494 -2.262600e-06 0.000000e+00 2.456788e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 956 CA_Lyso_121 N_Lyso_124 1 5.355193e-03 2.108683e-05 ; 0.397380 3.400000e-01 1.000000e+00 1.180985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 957 CA_Lyso_121 CA_Lyso_124 1 7.860284e-03 5.797692e-05 ; 0.441201 2.664166e-01 9.999827e-01 5.936853e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 958 CA_Lyso_121 CB_Lyso_124 1 1.701571e-02 3.952981e-04 ; 0.534170 1.831115e-01 1.834542e-01 5.410905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 959 CA_Lyso_121 CG_Lyso_124 1 1.479955e-02 3.342147e-04 ; 0.531655 1.638369e-01 1.379088e-01 5.894025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 960 CA_Lyso_121 CD_Lyso_124 1 0.000000e+00 3.239667e-05 ; 0.422547 -3.239667e-05 3.643447e-03 4.107552e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 961 + CA_Lyso_121 CE_Lyso_124 1 0.000000e+00 3.799763e-05 ; 0.428200 -3.799763e-05 0.000000e+00 5.139707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 962 + CA_Lyso_121 NZ_Lyso_124 1 0.000000e+00 1.495692e-05 ; 0.396190 -1.495692e-05 0.000000e+00 3.757255e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 963 CA_Lyso_121 C_Lyso_124 1 1.574197e-02 1.861614e-04 ; 0.477315 3.327886e-01 8.704317e-01 1.953425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 964 CA_Lyso_121 N_Lyso_125 1 9.156358e-03 6.178162e-05 ; 0.434700 3.392550e-01 9.857669e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 966 CA_Lyso_121 CA_Lyso_125 1 2.580336e-02 4.897341e-04 ; 0.516473 3.398850e-01 9.977894e-01 1.624100e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 967 @@ -51512,7 +58090,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_121 O_Lyso_125 1 5.940954e-03 4.214942e-05 ; 0.438352 2.093441e-01 8.093059e-02 2.626000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 976 CA_Lyso_121 N_Lyso_126 1 4.119036e-03 3.484598e-05 ; 0.451398 1.217246e-01 1.499266e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 977 CA_Lyso_121 CA_Lyso_126 1 3.407559e-02 9.000593e-04 ; 0.545722 3.225192e-01 7.143541e-01 3.786500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 978 - CA_Lyso_121 CG_Lyso_126 1 0.000000e+00 1.657690e-05 ; 0.399600 -1.657690e-05 2.461700e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 980 CA_Lyso_121 CD2_Lyso_126 1 1.498079e-02 2.012798e-04 ; 0.487578 2.787462e-01 3.076834e-01 2.117500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 982 CA_Lyso_121 CE3_Lyso_126 1 5.580539e-03 2.290196e-05 ; 0.400128 3.399535e-01 9.991061e-01 5.391500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 985 CA_Lyso_121 CZ2_Lyso_126 1 1.034896e-02 1.410038e-04 ; 0.488715 1.898904e-01 5.565939e-02 3.131425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 986 @@ -51523,73 +58100,113 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.603206e-05 ; 0.414915 -2.603206e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 940 CB_Lyso_121 CB_Lyso_122 1 0.000000e+00 1.786758e-05 ; 0.402104 -1.786758e-05 9.759705e-01 4.859618e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 941 CB_Lyso_121 CG_Lyso_122 1 0.000000e+00 8.866479e-05 ; 0.459529 -8.866479e-05 4.542644e-02 1.404918e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 942 - CB_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.036834e-06 ; 0.361837 -5.036834e-06 8.307500e-05 6.976885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 943 - CB_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.684308e-06 ; 0.343349 -2.684308e-06 2.221500e-04 1.946307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 944 - CB_Lyso_121 NE2_Lyso_122 1 0.000000e+00 5.773465e-06 ; 0.365976 -5.773465e-06 7.202000e-05 5.863117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 945 + CB_Lyso_121 CD_Lyso_122 1 0.000000e+00 2.274511e-06 ; 0.338642 -2.274511e-06 8.307500e-05 6.976885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 943 + CB_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.108290e-06 ; 0.336507 -2.108290e-06 2.221500e-04 1.946307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 944 + CB_Lyso_121 NE2_Lyso_122 1 0.000000e+00 2.874242e-06 ; 0.345311 -2.874242e-06 7.202000e-05 5.863117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 945 CB_Lyso_121 C_Lyso_122 1 0.000000e+00 8.575574e-05 ; 0.458253 -8.575574e-05 3.752361e-02 5.719447e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 946 + CB_Lyso_121 O_Lyso_122 1 0.000000e+00 1.912558e-06 ; 0.333786 -1.912558e-06 0.000000e+00 2.246158e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 947 + CB_Lyso_121 N_Lyso_123 1 0.000000e+00 3.052315e-06 ; 0.347045 -3.052315e-06 0.000000e+00 9.086429e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 933 948 + CB_Lyso_121 CA_Lyso_123 1 0.000000e+00 2.580457e-05 ; 0.414612 -2.580457e-05 0.000000e+00 1.263891e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 949 + CB_Lyso_121 CB_Lyso_123 1 0.000000e+00 1.117625e-05 ; 0.386686 -1.117625e-05 0.000000e+00 6.248008e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 950 + CB_Lyso_121 CG_Lyso_123 1 0.000000e+00 1.479618e-05 ; 0.395833 -1.479618e-05 0.000000e+00 8.855662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 951 + CB_Lyso_121 CD_Lyso_123 1 0.000000e+00 3.608777e-06 ; 0.351922 -3.608777e-06 0.000000e+00 2.115888e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 952 + CB_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.626769e-06 ; 0.342730 -2.626769e-06 0.000000e+00 1.130695e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 953 + CB_Lyso_121 NE2_Lyso_123 1 0.000000e+00 5.937102e-06 ; 0.366830 -5.937102e-06 0.000000e+00 2.765003e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 954 + CB_Lyso_121 C_Lyso_123 1 0.000000e+00 3.464901e-06 ; 0.350731 -3.464901e-06 0.000000e+00 2.215566e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 955 + CB_Lyso_121 O_Lyso_123 1 0.000000e+00 3.518564e-06 ; 0.351181 -3.518564e-06 0.000000e+00 3.155815e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 956 + CB_Lyso_121 N_Lyso_124 1 0.000000e+00 3.919247e-06 ; 0.354351 -3.919247e-06 0.000000e+00 2.221162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 933 957 CB_Lyso_121 CA_Lyso_124 1 1.234186e-02 2.889489e-04 ; 0.534860 1.317893e-01 1.523892e-01 1.206688e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 958 - CB_Lyso_121 CA_Lyso_125 1 0.000000e+00 4.752441e-05 ; 0.436258 -4.752441e-05 5.694500e-05 4.108950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 967 + CB_Lyso_121 CB_Lyso_124 1 0.000000e+00 9.408389e-06 ; 0.381177 -9.408389e-06 0.000000e+00 8.574095e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 959 + CB_Lyso_121 CG_Lyso_124 1 0.000000e+00 9.058926e-06 ; 0.379976 -9.058926e-06 0.000000e+00 8.774485e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 960 + CB_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.209032e-05 ; 0.389227 -1.209032e-05 0.000000e+00 7.994465e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 961 + CB_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.034594e-05 ; 0.384206 -1.034594e-05 0.000000e+00 7.580947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 962 + CB_Lyso_121 NZ_Lyso_124 1 0.000000e+00 7.599523e-06 ; 0.374454 -7.599523e-06 0.000000e+00 5.344875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 963 CB_Lyso_121 CA_Lyso_126 1 5.429098e-03 8.815663e-05 ; 0.503216 8.358732e-02 7.197247e-03 5.311250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 978 - CB_Lyso_121 CD2_Lyso_126 1 0.000000e+00 7.219475e-06 ; 0.372857 -7.219475e-06 5.772900e-04 2.897750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 982 CB_Lyso_121 CE3_Lyso_126 1 9.385571e-03 6.767530e-05 ; 0.439536 3.254103e-01 7.552210e-01 1.441400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 985 - CB_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 7.606236e-06 ; 0.374482 -7.606236e-06 3.871650e-04 3.967425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 986 CB_Lyso_121 CZ3_Lyso_126 1 4.889754e-03 1.765388e-05 ; 0.391675 3.385898e-01 9.732286e-01 3.341500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 987 CB_Lyso_121 CH2_Lyso_126 1 8.825334e-03 7.442784e-05 ; 0.451164 2.616176e-01 2.212893e-01 3.231825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 988 CB_Lyso_121 CA_Lyso_129 1 1.966330e-02 4.568600e-04 ; 0.534180 2.115776e-01 8.448464e-02 2.617500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1009 CB_Lyso_121 CB_Lyso_129 1 1.003815e-02 7.490332e-05 ; 0.442053 3.363148e-01 9.315434e-01 6.902250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 933 1010 - CB_Lyso_121 CA_Lyso_153 1 0.000000e+00 3.426075e-05 ; 0.424522 -3.426075e-05 8.711075e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1203 - CB_Lyso_121 CB_Lyso_153 1 0.000000e+00 1.192221e-05 ; 0.388773 -1.192221e-05 1.146507e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 933 1204 - CB_Lyso_121 C_Lyso_153 1 0.000000e+00 8.162118e-06 ; 0.376690 -8.162118e-06 2.180375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 1205 - CB_Lyso_121 O_Lyso_153 1 0.000000e+00 2.393407e-06 ; 0.340083 -2.393407e-06 4.227975e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 1206 - CB_Lyso_121 CA_Lyso_154 1 0.000000e+00 4.043239e-05 ; 0.430422 -4.043239e-05 2.448300e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1208 CG_Lyso_121 O_Lyso_121 1 0.000000e+00 3.208712e-05 ; 0.422209 -3.208712e-05 9.999667e-01 9.994597e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 938 CG_Lyso_121 N_Lyso_122 1 0.000000e+00 9.236128e-05 ; 0.461095 -9.236128e-05 9.999752e-01 9.999885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 939 CG_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.809815e-04 ; 0.518890 -3.809815e-04 9.991002e-01 9.930150e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 940 CG_Lyso_121 CB_Lyso_122 1 0.000000e+00 2.407548e-05 ; 0.412222 -2.407548e-05 3.041502e-03 1.944155e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 941 - CG_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.350265e-05 ; 0.423731 -3.350265e-05 7.950375e-04 8.197845e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 942 - CG_Lyso_121 CD_Lyso_122 1 0.000000e+00 7.551386e-06 ; 0.374256 -7.551386e-06 4.999500e-04 7.538582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 943 - CG_Lyso_121 OE1_Lyso_122 1 0.000000e+00 5.248835e-06 ; 0.363082 -5.248835e-06 4.990475e-04 2.801915e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 944 + CG_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.061122e-05 ; 0.420556 -3.061122e-05 7.950375e-04 8.197845e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 942 + CG_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.439736e-06 ; 0.364165 -5.439736e-06 4.999500e-04 7.538582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 943 + CG_Lyso_121 OE1_Lyso_122 1 0.000000e+00 4.575698e-06 ; 0.358953 -4.575698e-06 4.990475e-04 2.801915e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 944 + CG_Lyso_121 NE2_Lyso_122 1 0.000000e+00 7.988287e-06 ; 0.376014 -7.988287e-06 0.000000e+00 5.645763e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 945 + CG_Lyso_121 C_Lyso_122 1 0.000000e+00 1.321366e-05 ; 0.392120 -1.321366e-05 0.000000e+00 2.365964e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 946 + CG_Lyso_121 O_Lyso_122 1 0.000000e+00 6.152386e-06 ; 0.367920 -6.152386e-06 0.000000e+00 1.639083e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 947 + CG_Lyso_121 N_Lyso_123 1 0.000000e+00 6.260797e-06 ; 0.368456 -6.260797e-06 0.000000e+00 6.391767e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 948 + CG_Lyso_121 CA_Lyso_123 1 0.000000e+00 5.613122e-05 ; 0.442351 -5.613122e-05 0.000000e+00 1.380677e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 949 + CG_Lyso_121 CB_Lyso_123 1 0.000000e+00 2.716627e-05 ; 0.416392 -2.716627e-05 0.000000e+00 7.157809e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 950 + CG_Lyso_121 CG_Lyso_123 1 0.000000e+00 2.997977e-05 ; 0.419826 -2.997977e-05 0.000000e+00 8.730415e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 951 + CG_Lyso_121 CD_Lyso_123 1 0.000000e+00 7.964061e-06 ; 0.375919 -7.964061e-06 0.000000e+00 2.826015e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 952 + CG_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.087697e-06 ; 0.355596 -4.087697e-06 0.000000e+00 1.646161e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 953 + CG_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.130487e-05 ; 0.387055 -1.130487e-05 0.000000e+00 3.476469e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 954 + CG_Lyso_121 C_Lyso_123 1 0.000000e+00 7.360067e-06 ; 0.373457 -7.360067e-06 0.000000e+00 1.704558e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 955 + CG_Lyso_121 O_Lyso_123 1 0.000000e+00 5.619941e-06 ; 0.365155 -5.619941e-06 0.000000e+00 2.723832e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 956 + CG_Lyso_121 N_Lyso_124 1 0.000000e+00 8.150233e-06 ; 0.376644 -8.150233e-06 0.000000e+00 2.368102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 957 CG_Lyso_121 CA_Lyso_124 1 0.000000e+00 2.093780e-04 ; 0.493641 -2.093780e-04 1.525450e-02 1.513650e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 958 - CG_Lyso_121 N_Lyso_125 1 0.000000e+00 1.014831e-05 ; 0.383589 -1.014831e-05 1.560925e-04 1.384550e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 966 - CG_Lyso_121 N_Lyso_126 1 0.000000e+00 7.652173e-06 ; 0.374670 -7.652173e-06 1.347970e-03 4.326000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 977 + CG_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.879398e-05 ; 0.403802 -1.879398e-05 0.000000e+00 1.094483e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 959 + CG_Lyso_121 CG_Lyso_124 1 0.000000e+00 1.739752e-05 ; 0.401212 -1.739752e-05 0.000000e+00 1.278544e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 960 + CG_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.933089e-05 ; 0.404751 -1.933089e-05 0.000000e+00 1.301246e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 961 + CG_Lyso_121 CE_Lyso_124 1 0.000000e+00 2.131290e-05 ; 0.408056 -2.131290e-05 0.000000e+00 1.448312e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 962 + CG_Lyso_121 NZ_Lyso_124 1 0.000000e+00 9.592755e-06 ; 0.381794 -9.592755e-06 0.000000e+00 1.002647e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 963 + CG_Lyso_121 O_Lyso_124 1 0.000000e+00 4.170602e-06 ; 0.356191 -4.170602e-06 0.000000e+00 1.480242e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 965 + CG_Lyso_121 CG_Lyso_125 1 0.000000e+00 3.535557e-05 ; 0.425636 -3.535557e-05 0.000000e+00 2.985168e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 969 + CG_Lyso_121 CD_Lyso_125 1 0.000000e+00 3.699830e-05 ; 0.427250 -3.699830e-05 0.000000e+00 4.184905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 970 + CG_Lyso_121 CZ_Lyso_125 1 0.000000e+00 1.420813e-05 ; 0.394498 -1.420813e-05 0.000000e+00 2.572445e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 972 + CG_Lyso_121 NH1_Lyso_125 1 0.000000e+00 8.115716e-06 ; 0.376511 -8.115716e-06 0.000000e+00 2.298547e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 973 + CG_Lyso_121 NH2_Lyso_125 1 0.000000e+00 8.115716e-06 ; 0.376511 -8.115716e-06 0.000000e+00 2.298547e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 974 CG_Lyso_121 CA_Lyso_126 1 3.085740e-02 7.927368e-04 ; 0.543202 3.002822e-01 4.656711e-01 2.428825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 978 CG_Lyso_121 CB_Lyso_126 1 4.306655e-03 5.478396e-05 ; 0.483154 8.463826e-02 7.344277e-03 4.269750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 979 - CG_Lyso_121 CG_Lyso_126 1 0.000000e+00 2.459405e-05 ; 0.412955 -2.459405e-05 4.425000e-06 7.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 980 CG_Lyso_121 CD2_Lyso_126 1 4.663324e-03 6.666728e-05 ; 0.492647 8.154897e-02 6.920412e-03 1.961425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 982 CG_Lyso_121 CE3_Lyso_126 1 9.769483e-03 7.032452e-05 ; 0.439413 3.392942e-01 9.865097e-01 4.225825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 985 CG_Lyso_121 CZ3_Lyso_126 1 7.031064e-03 3.641298e-05 ; 0.415948 3.394110e-01 9.887308e-01 8.672125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 987 CG_Lyso_121 CH2_Lyso_126 1 1.035110e-02 1.267964e-04 ; 0.480124 2.112544e-01 8.396073e-02 1.047997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 988 - CG_Lyso_121 C_Lyso_126 1 0.000000e+00 1.570319e-05 ; 0.397801 -1.570319e-05 3.814525e-04 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 989 - CG_Lyso_121 O_Lyso_126 1 0.000000e+00 8.764439e-06 ; 0.378931 -8.764439e-06 1.010000e-06 9.292750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 990 CG_Lyso_121 CA_Lyso_129 1 1.734890e-02 2.222192e-04 ; 0.483710 3.386117e-01 9.736398e-01 1.449775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1009 CG_Lyso_121 CB_Lyso_129 1 2.581868e-03 4.901641e-06 ; 0.351885 3.399904e-01 9.998150e-01 1.608950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1010 CG_Lyso_121 C_Lyso_129 1 9.178192e-03 1.364835e-04 ; 0.495892 1.543030e-01 2.806307e-02 2.250000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 1011 - CG_Lyso_121 CA_Lyso_130 1 0.000000e+00 7.802066e-05 ; 0.454657 -7.802066e-05 4.153025e-04 4.659750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1014 - CG_Lyso_121 CB_Lyso_133 1 0.000000e+00 6.368302e-05 ; 0.447029 -6.368302e-05 2.052500e-06 9.655000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1035 CG_Lyso_121 CG_Lyso_133 1 3.008062e-02 7.888656e-04 ; 0.545071 2.867546e-01 3.589468e-01 4.998250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1036 CG_Lyso_121 CD1_Lyso_133 1 1.500336e-02 1.793408e-04 ; 0.478169 3.137891e-01 6.038878e-01 7.654750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1037 CG_Lyso_121 CD2_Lyso_133 1 1.500336e-02 1.793408e-04 ; 0.478169 3.137891e-01 6.038878e-01 7.654750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1038 - CG_Lyso_121 CA_Lyso_150 1 0.000000e+00 7.616260e-05 ; 0.453745 -7.616260e-05 4.999175e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1181 - CG_Lyso_121 CB_Lyso_150 1 0.000000e+00 7.616125e-05 ; 0.453744 -7.616125e-05 4.999850e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1182 - CG_Lyso_121 CG1_Lyso_150 1 0.000000e+00 3.695910e-05 ; 0.427212 -3.695910e-05 5.001200e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1183 - CG_Lyso_121 CG2_Lyso_150 1 0.000000e+00 2.757758e-05 ; 0.416914 -2.757758e-05 5.000700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1184 - CG_Lyso_121 CD_Lyso_150 1 0.000000e+00 2.928324e-05 ; 0.419004 -2.928324e-05 3.125125e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1185 CG_Lyso_121 CA_Lyso_153 1 2.917615e-02 7.568769e-04 ; 0.544084 2.811711e-01 3.223805e-01 1.546000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1203 CG_Lyso_121 CB_Lyso_153 1 1.556726e-02 1.899927e-04 ; 0.479830 3.188803e-01 6.660449e-01 3.580000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1204 CG_Lyso_121 C_Lyso_153 1 5.665479e-03 5.958911e-05 ; 0.468082 1.346624e-01 1.923090e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 1205 CG_Lyso_121 O_Lyso_153 1 2.456219e-03 1.140116e-05 ; 0.408426 1.322894e-01 1.837249e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 1206 - CG_Lyso_121 N_Lyso_154 1 0.000000e+00 8.457985e-06 ; 0.377809 -8.457985e-06 6.720800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 1207 CG_Lyso_121 CA_Lyso_154 1 7.349818e-03 1.697797e-04 ; 0.533664 7.954399e-02 6.658500e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1208 - CG_Lyso_121 CB_Lyso_154 1 0.000000e+00 4.312933e-05 ; 0.432744 -4.312933e-05 1.406025e-04 2.500000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1209 CD1_Lyso_121 C_Lyso_121 1 0.000000e+00 1.893455e-05 ; 0.404053 -1.893455e-05 9.998945e-01 9.982998e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 937 CD1_Lyso_121 O_Lyso_121 1 0.000000e+00 3.361556e-06 ; 0.349847 -3.361556e-06 1.098895e-02 1.623567e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 938 CD1_Lyso_121 N_Lyso_122 1 0.000000e+00 3.978488e-06 ; 0.354794 -3.978488e-06 3.633125e-03 5.395310e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 939 -CD1_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.427984e-05 ; 0.412513 -2.427984e-05 1.534137e-03 2.631907e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 940 +CD1_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.268983e-05 ; 0.410191 -2.268983e-05 4.585375e-04 2.870999e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 940 +CD1_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.774234e-06 ; 0.365980 -5.774234e-06 0.000000e+00 1.727061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 941 +CD1_Lyso_121 CG_Lyso_122 1 0.000000e+00 7.715639e-06 ; 0.374928 -7.715639e-06 0.000000e+00 2.442407e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 942 +CD1_Lyso_121 NE2_Lyso_122 1 0.000000e+00 4.828015e-06 ; 0.360563 -4.828015e-06 0.000000e+00 1.664342e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 945 +CD1_Lyso_121 C_Lyso_122 1 0.000000e+00 3.323896e-06 ; 0.349519 -3.323896e-06 0.000000e+00 2.538386e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 946 +CD1_Lyso_121 O_Lyso_122 1 0.000000e+00 2.089023e-06 ; 0.336250 -2.089023e-06 0.000000e+00 5.981491e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 947 +CD1_Lyso_121 N_Lyso_123 1 0.000000e+00 1.402326e-06 ; 0.325265 -1.402326e-06 0.000000e+00 1.058471e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 948 +CD1_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.447715e-05 ; 0.395115 -1.447715e-05 0.000000e+00 2.928282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 949 +CD1_Lyso_121 CB_Lyso_123 1 0.000000e+00 7.853776e-06 ; 0.375483 -7.853776e-06 0.000000e+00 2.245638e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 950 +CD1_Lyso_121 CG_Lyso_123 1 0.000000e+00 9.503204e-06 ; 0.381495 -9.503204e-06 0.000000e+00 2.982359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 951 +CD1_Lyso_121 CD_Lyso_123 1 0.000000e+00 2.518970e-06 ; 0.341535 -2.518970e-06 0.000000e+00 1.367315e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 952 +CD1_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.603478e-06 ; 0.342475 -2.603478e-06 0.000000e+00 1.046378e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 953 +CD1_Lyso_121 NE2_Lyso_123 1 0.000000e+00 4.941584e-06 ; 0.361262 -4.941584e-06 0.000000e+00 2.081849e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 954 +CD1_Lyso_121 C_Lyso_123 1 0.000000e+00 1.904184e-06 ; 0.333664 -1.904184e-06 0.000000e+00 7.475912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 955 +CD1_Lyso_121 O_Lyso_123 1 0.000000e+00 2.210226e-06 ; 0.337834 -2.210226e-06 0.000000e+00 1.352027e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 956 CD1_Lyso_121 CA_Lyso_124 1 0.000000e+00 9.349835e-06 ; 0.380978 -9.349835e-06 2.603550e-03 9.246792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 958 -CD1_Lyso_121 C_Lyso_124 1 0.000000e+00 5.028099e-06 ; 0.361785 -5.028099e-06 9.485825e-04 8.622775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 964 -CD1_Lyso_121 N_Lyso_125 1 0.000000e+00 2.895303e-06 ; 0.345521 -2.895303e-06 1.001807e-03 2.759375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 966 +CD1_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.013679e-05 ; 0.383553 -1.013679e-05 0.000000e+00 7.427040e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 959 +CD1_Lyso_121 CG_Lyso_124 1 0.000000e+00 8.308387e-06 ; 0.377248 -8.308387e-06 0.000000e+00 8.218897e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 960 +CD1_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.203430e-05 ; 0.389077 -1.203430e-05 0.000000e+00 9.169200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 961 +CD1_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.140041e-05 ; 0.387326 -1.140041e-05 0.000000e+00 1.098160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 962 +CD1_Lyso_121 NZ_Lyso_124 1 0.000000e+00 6.198734e-06 ; 0.368150 -6.198734e-06 0.000000e+00 8.656427e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 963 CD1_Lyso_121 CA_Lyso_125 1 7.409835e-03 1.145378e-04 ; 0.499103 1.198418e-01 1.445919e-02 1.303837e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 967 -CD1_Lyso_121 CB_Lyso_125 1 0.000000e+00 1.442912e-05 ; 0.395006 -1.442912e-05 2.771275e-04 1.446320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 968 +CD1_Lyso_121 CG_Lyso_125 1 0.000000e+00 1.279550e-05 ; 0.391070 -1.279550e-05 0.000000e+00 2.973587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 969 +CD1_Lyso_121 CD_Lyso_125 1 0.000000e+00 1.332778e-05 ; 0.392401 -1.332778e-05 0.000000e+00 4.023157e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 970 +CD1_Lyso_121 NE_Lyso_125 1 0.000000e+00 2.844913e-06 ; 0.345016 -2.844913e-06 0.000000e+00 1.837707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 971 +CD1_Lyso_121 CZ_Lyso_125 1 0.000000e+00 5.293626e-06 ; 0.363340 -5.293626e-06 0.000000e+00 3.160970e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 972 +CD1_Lyso_121 NH1_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 973 +CD1_Lyso_121 NH2_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 974 CD1_Lyso_121 C_Lyso_125 1 4.422489e-03 2.937043e-05 ; 0.433551 1.664804e-01 3.547330e-02 7.165000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 975 CD1_Lyso_121 O_Lyso_125 1 1.882486e-03 7.140995e-06 ; 0.394916 1.240637e-01 1.568289e-02 1.135850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 976 CD1_Lyso_121 N_Lyso_126 1 3.026142e-03 1.577581e-05 ; 0.416406 1.451199e-01 2.351758e-02 5.577750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 977 @@ -51597,9 +58214,7 @@ CD1_Lyso_121 CA_Lyso_126 1 8.642235e-03 5.614282e-05 ; 0.431961 3.325814e- CD1_Lyso_121 CB_Lyso_126 1 5.094385e-03 2.460953e-05 ; 0.411152 2.636454e-01 2.300949e-01 4.442575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 979 CD1_Lyso_121 CG_Lyso_126 1 3.556135e-03 2.688935e-05 ; 0.443031 1.175753e-01 1.384213e-02 2.056675e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 980 CD1_Lyso_121 CD2_Lyso_126 1 8.853099e-03 6.321578e-05 ; 0.438822 3.099597e-01 5.609884e-01 2.769400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 982 -CD1_Lyso_121 CE2_Lyso_126 1 0.000000e+00 7.161333e-06 ; 0.372606 -7.161333e-06 4.949500e-05 4.459075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 984 CD1_Lyso_121 CE3_Lyso_126 1 1.696401e-03 2.123537e-06 ; 0.328288 3.387951e-01 9.770814e-01 5.495225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 985 -CD1_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 6.704627e-06 ; 0.370565 -6.704627e-06 9.314000e-05 1.212522e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 986 CD1_Lyso_121 CZ3_Lyso_126 1 1.793963e-03 2.373349e-06 ; 0.331328 3.390044e-01 9.810250e-01 9.848150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 987 CD1_Lyso_121 CH2_Lyso_126 1 1.890539e-03 1.064958e-05 ; 0.421817 8.390325e-02 7.241135e-03 1.058855e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 988 CD1_Lyso_121 C_Lyso_126 1 3.879861e-03 2.807515e-05 ; 0.439796 1.340449e-01 1.900372e-02 1.605000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 989 @@ -51607,34 +58222,46 @@ CD1_Lyso_121 O_Lyso_126 1 1.604952e-03 6.197795e-06 ; 0.396092 1.039028e- CD1_Lyso_121 CA_Lyso_129 1 1.358149e-02 1.383276e-04 ; 0.465579 3.333695e-01 8.802160e-01 1.224450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1009 CD1_Lyso_121 CB_Lyso_129 1 1.550734e-03 1.774824e-06 ; 0.323422 3.387345e-01 9.759428e-01 1.055725e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1010 CD1_Lyso_121 C_Lyso_129 1 3.552861e-03 3.238613e-05 ; 0.457050 9.744001e-02 9.395782e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1011 -CD1_Lyso_121 N_Lyso_130 1 0.000000e+00 4.051014e-06 ; 0.355329 -4.051014e-06 6.362000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 1013 -CD1_Lyso_121 CA_Lyso_130 1 0.000000e+00 2.666725e-05 ; 0.415749 -2.666725e-05 6.426800e-04 1.819000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1014 -CD1_Lyso_121 CB_Lyso_133 1 0.000000e+00 1.388366e-05 ; 0.393739 -1.388366e-05 3.763425e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 1035 CD1_Lyso_121 CG_Lyso_133 1 1.576632e-02 2.211722e-04 ; 0.491096 2.809767e-01 3.211765e-01 5.777250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1036 CD1_Lyso_121 CD1_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1037 CD1_Lyso_121 CD2_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1038 -CD1_Lyso_121 CA_Lyso_150 1 0.000000e+00 2.757779e-05 ; 0.416914 -2.757779e-05 5.000400e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1181 -CD1_Lyso_121 CB_Lyso_150 1 0.000000e+00 2.757716e-05 ; 0.416913 -2.757716e-05 5.001275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1182 -CD1_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.338375e-05 ; 0.392538 -1.338375e-05 4.999050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 1183 -CD1_Lyso_121 CG2_Lyso_150 1 0.000000e+00 9.986257e-06 ; 0.383075 -9.986257e-06 4.999400e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1184 -CD1_Lyso_121 CD_Lyso_150 1 0.000000e+00 9.408497e-06 ; 0.381177 -9.408497e-06 7.760750e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1185 CD1_Lyso_121 CA_Lyso_153 1 1.288675e-02 1.252817e-04 ; 0.461981 3.313901e-01 8.473202e-01 5.002750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1203 CD1_Lyso_121 CB_Lyso_153 1 4.631827e-03 1.594971e-05 ; 0.388598 3.362730e-01 9.307940e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1204 CD1_Lyso_121 C_Lyso_153 1 2.014519e-03 8.580462e-06 ; 0.402615 1.182420e-01 1.402087e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1205 CD1_Lyso_121 O_Lyso_153 1 1.693427e-03 2.521472e-06 ; 0.337921 2.843275e-01 3.425677e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 1206 CD1_Lyso_121 N_Lyso_154 1 1.711405e-03 7.711218e-06 ; 0.406408 9.495599e-02 8.957237e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 1207 CD1_Lyso_121 CA_Lyso_154 1 6.502259e-03 5.765955e-05 ; 0.454954 1.833147e-01 4.904393e-02 6.755000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1208 -CD1_Lyso_121 C_Lyso_154 1 0.000000e+00 5.440875e-06 ; 0.364171 -5.440875e-06 5.356875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1216 -CD1_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e-06 1.515000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 1217 CD2_Lyso_121 C_Lyso_121 1 0.000000e+00 1.893455e-05 ; 0.404053 -1.893455e-05 9.998945e-01 9.982998e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 937 CD2_Lyso_121 O_Lyso_121 1 0.000000e+00 3.361556e-06 ; 0.349847 -3.361556e-06 1.098895e-02 1.623567e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 938 CD2_Lyso_121 N_Lyso_122 1 0.000000e+00 3.978488e-06 ; 0.354794 -3.978488e-06 3.633125e-03 5.395310e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 939 -CD2_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.427984e-05 ; 0.412513 -2.427984e-05 1.534137e-03 2.631907e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 940 +CD2_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.268983e-05 ; 0.410191 -2.268983e-05 4.585375e-04 2.870999e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 940 +CD2_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.774234e-06 ; 0.365980 -5.774234e-06 0.000000e+00 1.727061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 941 +CD2_Lyso_121 CG_Lyso_122 1 0.000000e+00 7.715639e-06 ; 0.374928 -7.715639e-06 0.000000e+00 2.442407e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 942 +CD2_Lyso_121 NE2_Lyso_122 1 0.000000e+00 4.828015e-06 ; 0.360563 -4.828015e-06 0.000000e+00 1.664342e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 945 +CD2_Lyso_121 C_Lyso_122 1 0.000000e+00 3.323896e-06 ; 0.349519 -3.323896e-06 0.000000e+00 2.538386e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 946 +CD2_Lyso_121 O_Lyso_122 1 0.000000e+00 2.089023e-06 ; 0.336250 -2.089023e-06 0.000000e+00 5.981491e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 947 +CD2_Lyso_121 N_Lyso_123 1 0.000000e+00 1.402326e-06 ; 0.325265 -1.402326e-06 0.000000e+00 1.058471e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 948 +CD2_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.447715e-05 ; 0.395115 -1.447715e-05 0.000000e+00 2.928282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 949 +CD2_Lyso_121 CB_Lyso_123 1 0.000000e+00 7.853776e-06 ; 0.375483 -7.853776e-06 0.000000e+00 2.245638e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 950 +CD2_Lyso_121 CG_Lyso_123 1 0.000000e+00 9.503204e-06 ; 0.381495 -9.503204e-06 0.000000e+00 2.982359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 951 +CD2_Lyso_121 CD_Lyso_123 1 0.000000e+00 2.518970e-06 ; 0.341535 -2.518970e-06 0.000000e+00 1.367315e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 952 +CD2_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.603478e-06 ; 0.342475 -2.603478e-06 0.000000e+00 1.046378e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 953 +CD2_Lyso_121 NE2_Lyso_123 1 0.000000e+00 4.941584e-06 ; 0.361262 -4.941584e-06 0.000000e+00 2.081849e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 954 +CD2_Lyso_121 C_Lyso_123 1 0.000000e+00 1.904184e-06 ; 0.333664 -1.904184e-06 0.000000e+00 7.475912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 955 +CD2_Lyso_121 O_Lyso_123 1 0.000000e+00 2.210226e-06 ; 0.337834 -2.210226e-06 0.000000e+00 1.352027e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 956 CD2_Lyso_121 CA_Lyso_124 1 0.000000e+00 9.349835e-06 ; 0.380978 -9.349835e-06 2.603550e-03 9.246792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 958 -CD2_Lyso_121 C_Lyso_124 1 0.000000e+00 5.028099e-06 ; 0.361785 -5.028099e-06 9.485825e-04 8.622775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 964 -CD2_Lyso_121 N_Lyso_125 1 0.000000e+00 2.895303e-06 ; 0.345521 -2.895303e-06 1.001807e-03 2.759375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 966 +CD2_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.013679e-05 ; 0.383553 -1.013679e-05 0.000000e+00 7.427040e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 959 +CD2_Lyso_121 CG_Lyso_124 1 0.000000e+00 8.308387e-06 ; 0.377248 -8.308387e-06 0.000000e+00 8.218897e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 960 +CD2_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.203430e-05 ; 0.389077 -1.203430e-05 0.000000e+00 9.169200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 961 +CD2_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.140041e-05 ; 0.387326 -1.140041e-05 0.000000e+00 1.098160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 962 +CD2_Lyso_121 NZ_Lyso_124 1 0.000000e+00 6.198734e-06 ; 0.368150 -6.198734e-06 0.000000e+00 8.656427e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 963 CD2_Lyso_121 CA_Lyso_125 1 7.409835e-03 1.145378e-04 ; 0.499103 1.198418e-01 1.445919e-02 1.303837e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 967 -CD2_Lyso_121 CB_Lyso_125 1 0.000000e+00 1.442912e-05 ; 0.395006 -1.442912e-05 2.771275e-04 1.446320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 968 +CD2_Lyso_121 CG_Lyso_125 1 0.000000e+00 1.279550e-05 ; 0.391070 -1.279550e-05 0.000000e+00 2.973587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 969 +CD2_Lyso_121 CD_Lyso_125 1 0.000000e+00 1.332778e-05 ; 0.392401 -1.332778e-05 0.000000e+00 4.023157e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 970 +CD2_Lyso_121 NE_Lyso_125 1 0.000000e+00 2.844913e-06 ; 0.345016 -2.844913e-06 0.000000e+00 1.837707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 971 +CD2_Lyso_121 CZ_Lyso_125 1 0.000000e+00 5.293626e-06 ; 0.363340 -5.293626e-06 0.000000e+00 3.160970e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 972 +CD2_Lyso_121 NH1_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 973 +CD2_Lyso_121 NH2_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 974 CD2_Lyso_121 C_Lyso_125 1 4.422489e-03 2.937043e-05 ; 0.433551 1.664804e-01 3.547330e-02 7.165000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 975 CD2_Lyso_121 O_Lyso_125 1 1.882486e-03 7.140995e-06 ; 0.394916 1.240637e-01 1.568289e-02 1.135850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 976 CD2_Lyso_121 N_Lyso_126 1 3.026142e-03 1.577581e-05 ; 0.416406 1.451199e-01 2.351758e-02 5.577750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 977 @@ -51642,9 +58269,7 @@ CD2_Lyso_121 CA_Lyso_126 1 8.642235e-03 5.614282e-05 ; 0.431961 3.325814e- CD2_Lyso_121 CB_Lyso_126 1 5.094385e-03 2.460953e-05 ; 0.411152 2.636454e-01 2.300949e-01 4.442575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 979 CD2_Lyso_121 CG_Lyso_126 1 3.556135e-03 2.688935e-05 ; 0.443031 1.175753e-01 1.384213e-02 2.056675e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 980 CD2_Lyso_121 CD2_Lyso_126 1 8.853099e-03 6.321578e-05 ; 0.438822 3.099597e-01 5.609884e-01 2.769400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 982 -CD2_Lyso_121 CE2_Lyso_126 1 0.000000e+00 7.161333e-06 ; 0.372606 -7.161333e-06 4.949500e-05 4.459075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 984 CD2_Lyso_121 CE3_Lyso_126 1 1.696401e-03 2.123537e-06 ; 0.328288 3.387951e-01 9.770814e-01 5.495225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 985 -CD2_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 6.704627e-06 ; 0.370565 -6.704627e-06 9.314000e-05 1.212522e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 986 CD2_Lyso_121 CZ3_Lyso_126 1 1.793963e-03 2.373349e-06 ; 0.331328 3.390044e-01 9.810250e-01 9.848150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 987 CD2_Lyso_121 CH2_Lyso_126 1 1.890539e-03 1.064958e-05 ; 0.421817 8.390325e-02 7.241135e-03 1.058855e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 988 CD2_Lyso_121 C_Lyso_126 1 3.879861e-03 2.807515e-05 ; 0.439796 1.340449e-01 1.900372e-02 1.605000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 989 @@ -51652,59 +58277,56 @@ CD2_Lyso_121 O_Lyso_126 1 1.604952e-03 6.197795e-06 ; 0.396092 1.039028e- CD2_Lyso_121 CA_Lyso_129 1 1.358149e-02 1.383276e-04 ; 0.465579 3.333695e-01 8.802160e-01 1.224450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1009 CD2_Lyso_121 CB_Lyso_129 1 1.550734e-03 1.774824e-06 ; 0.323422 3.387345e-01 9.759428e-01 1.055725e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1010 CD2_Lyso_121 C_Lyso_129 1 3.552861e-03 3.238613e-05 ; 0.457050 9.744001e-02 9.395782e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1011 -CD2_Lyso_121 N_Lyso_130 1 0.000000e+00 4.051014e-06 ; 0.355329 -4.051014e-06 6.362000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 1013 -CD2_Lyso_121 CA_Lyso_130 1 0.000000e+00 2.666725e-05 ; 0.415749 -2.666725e-05 6.426800e-04 1.819000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1014 -CD2_Lyso_121 CB_Lyso_133 1 0.000000e+00 1.388366e-05 ; 0.393739 -1.388366e-05 3.763425e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 1035 CD2_Lyso_121 CG_Lyso_133 1 1.576632e-02 2.211722e-04 ; 0.491096 2.809767e-01 3.211765e-01 5.777250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1036 CD2_Lyso_121 CD1_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1037 -CD2_Lyso_121 CD2_Lyso_133 1 6.172390e-03 4.944627e-05 ; 0.447315 1.926252e-01 5.866690e-02 7.486000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1038 -CD2_Lyso_121 CA_Lyso_150 1 0.000000e+00 2.757779e-05 ; 0.416914 -2.757779e-05 5.000400e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1181 -CD2_Lyso_121 CB_Lyso_150 1 0.000000e+00 2.757716e-05 ; 0.416913 -2.757716e-05 5.001275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1182 -CD2_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.338375e-05 ; 0.392538 -1.338375e-05 4.999050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 1183 -CD2_Lyso_121 CG2_Lyso_150 1 0.000000e+00 9.986257e-06 ; 0.383075 -9.986257e-06 4.999400e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1184 -CD2_Lyso_121 CD_Lyso_150 1 0.000000e+00 9.408497e-06 ; 0.381177 -9.408497e-06 7.760750e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1185 +CD2_Lyso_121 CD2_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1038 CD2_Lyso_121 CA_Lyso_153 1 1.288675e-02 1.252817e-04 ; 0.461981 3.313901e-01 8.473202e-01 5.002750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1203 CD2_Lyso_121 CB_Lyso_153 1 4.631827e-03 1.594971e-05 ; 0.388598 3.362730e-01 9.307940e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1204 CD2_Lyso_121 C_Lyso_153 1 2.014519e-03 8.580462e-06 ; 0.402615 1.182420e-01 1.402087e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1205 CD2_Lyso_121 O_Lyso_153 1 1.693427e-03 2.521472e-06 ; 0.337921 2.843275e-01 3.425677e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 1206 CD2_Lyso_121 N_Lyso_154 1 1.711405e-03 7.711218e-06 ; 0.406408 9.495599e-02 8.957237e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 1207 CD2_Lyso_121 CA_Lyso_154 1 6.502259e-03 5.765955e-05 ; 0.454954 1.833147e-01 4.904393e-02 6.755000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1208 -CD2_Lyso_121 C_Lyso_154 1 0.000000e+00 5.440875e-06 ; 0.364171 -5.440875e-06 5.356875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1216 -CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e-06 1.515000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 1217 C_Lyso_121 CG_Lyso_122 1 0.000000e+00 1.026193e-04 ; 0.465160 -1.026193e-04 9.997976e-01 9.995957e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 942 C_Lyso_121 CD_Lyso_122 1 0.000000e+00 2.140585e-05 ; 0.408204 -2.140585e-05 6.005220e-03 1.083780e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 943 C_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.814456e-06 ; 0.344707 -2.814456e-06 1.528755e-02 1.350203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 944 - C_Lyso_121 NE2_Lyso_122 1 0.000000e+00 2.240361e-06 ; 0.338215 -2.240361e-06 7.833050e-04 3.320991e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 945 + C_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.998394e-06 ; 0.335009 -1.998394e-06 7.833050e-04 3.320991e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 945 C_Lyso_121 O_Lyso_122 1 0.000000e+00 5.430851e-06 ; 0.364115 -5.430851e-06 9.997319e-01 9.111821e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 947 C_Lyso_121 N_Lyso_123 1 0.000000e+00 6.612650e-07 ; 0.305514 -6.612650e-07 9.999827e-01 9.337849e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 948 C_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.350666e-06 ; 0.349753 -3.350666e-06 9.999684e-01 7.268901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 949 C_Lyso_121 CB_Lyso_123 1 0.000000e+00 1.383371e-05 ; 0.393621 -1.383371e-05 4.023595e-01 1.748217e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 950 + C_Lyso_121 CG_Lyso_123 1 0.000000e+00 5.787365e-06 ; 0.366050 -5.787365e-06 0.000000e+00 1.687103e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 951 + C_Lyso_121 CD_Lyso_123 1 0.000000e+00 3.088779e-06 ; 0.347389 -3.088779e-06 0.000000e+00 4.950422e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 952 + C_Lyso_121 OE1_Lyso_123 1 0.000000e+00 8.812938e-07 ; 0.312915 -8.812938e-07 0.000000e+00 2.215027e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 953 + C_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.164137e-06 ; 0.320258 -1.164137e-06 0.000000e+00 9.191202e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 954 C_Lyso_121 C_Lyso_123 1 3.409960e-03 1.492745e-05 ; 0.404457 1.947390e-01 9.897298e-01 2.333931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 955 + C_Lyso_121 O_Lyso_123 1 0.000000e+00 4.583358e-07 ; 0.296323 -4.583358e-07 0.000000e+00 2.026600e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 956 C_Lyso_121 N_Lyso_124 1 1.587162e-03 1.938347e-06 ; 0.326940 3.249010e-01 1.000000e+00 1.926687e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 957 C_Lyso_121 CA_Lyso_124 1 4.470452e-03 1.656356e-05 ; 0.393369 3.016403e-01 1.000000e+00 3.014397e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 958 C_Lyso_121 CB_Lyso_124 1 8.006338e-03 8.262441e-05 ; 0.466601 1.939544e-01 1.204004e-01 2.882417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 959 C_Lyso_121 CG_Lyso_124 1 8.472299e-03 7.466424e-05 ; 0.454484 2.403421e-01 3.716969e-01 3.644655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 960 C_Lyso_121 CD_Lyso_124 1 4.618482e-03 4.056384e-05 ; 0.454227 1.314617e-01 1.808221e-02 1.363150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 961 - C_Lyso_121 CE_Lyso_124 1 0.000000e+00 7.557866e-06 ; 0.374283 -7.557866e-06 5.825975e-04 2.062547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 962 + C_Lyso_121 CE_Lyso_124 1 0.000000e+00 6.681212e-06 ; 0.370457 -6.681212e-06 5.825975e-04 2.062547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 962 + C_Lyso_121 NZ_Lyso_124 1 0.000000e+00 2.750763e-06 ; 0.344050 -2.750763e-06 0.000000e+00 2.120517e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 963 C_Lyso_121 C_Lyso_124 1 4.146231e-03 2.844497e-05 ; 0.435905 1.510920e-01 2.638159e-02 6.493750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 964 C_Lyso_121 N_Lyso_125 1 3.433941e-03 1.728100e-05 ; 0.413964 1.705912e-01 3.839333e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 966 - C_Lyso_121 CA_Lyso_126 1 0.000000e+00 1.655430e-05 ; 0.399554 -1.655430e-05 2.489750e-04 5.200000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 978 - C_Lyso_121 CE2_Lyso_126 1 0.000000e+00 6.718991e-06 ; 0.370631 -6.718991e-06 4.500000e-08 6.602500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 984 C_Lyso_121 CE3_Lyso_126 1 6.533248e-03 3.724201e-05 ; 0.422653 2.865267e-01 3.573759e-01 4.748500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 985 C_Lyso_121 CZ3_Lyso_126 1 3.248923e-03 7.802922e-06 ; 0.365948 3.381905e-01 9.657804e-01 1.664500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 987 C_Lyso_121 CH2_Lyso_126 1 5.348607e-03 2.228656e-05 ; 0.401144 3.209064e-01 6.925251e-01 1.736600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 988 - C_Lyso_121 CB_Lyso_129 1 0.000000e+00 9.508714e-06 ; 0.381514 -9.508714e-06 1.920000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 937 1010 O_Lyso_121 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 938 O_Lyso_121 CB_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999505e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 941 O_Lyso_121 CG_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.020708e-02 6.322173e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 942 - O_Lyso_121 CD_Lyso_122 1 0.000000e+00 1.136636e-06 ; 0.319621 -1.136636e-06 1.579750e-05 2.936697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 943 + O_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.661925e-07 ; 0.301588 -5.661925e-07 1.579750e-05 2.936697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 943 O_Lyso_121 OE1_Lyso_122 1 0.000000e+00 3.152265e-05 ; 0.421585 -3.152265e-05 4.373342e-02 6.462380e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 944 + O_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.248849e-06 ; 0.322138 -1.248849e-06 0.000000e+00 2.005071e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 945 O_Lyso_121 C_Lyso_122 1 0.000000e+00 4.739702e-07 ; 0.297152 -4.739702e-07 1.000000e+00 9.800200e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 946 O_Lyso_121 O_Lyso_122 1 0.000000e+00 3.253846e-06 ; 0.348899 -3.253846e-06 1.000000e+00 8.671176e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 947 O_Lyso_121 N_Lyso_123 1 0.000000e+00 1.155263e-06 ; 0.320054 -1.155263e-06 9.996561e-01 5.864885e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 948 O_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.417049e-06 ; 0.350325 -3.417049e-06 9.984406e-01 4.383160e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 938 949 - O_Lyso_121 CB_Lyso_123 1 0.000000e+00 3.319320e-06 ; 0.349479 -3.319320e-06 9.591500e-05 1.810310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 950 - O_Lyso_121 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 953 + O_Lyso_121 CB_Lyso_123 1 0.000000e+00 2.484543e-06 ; 0.341144 -2.484543e-06 9.591500e-05 1.810310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 950 + O_Lyso_121 CG_Lyso_123 1 0.000000e+00 4.370369e-06 ; 0.357583 -4.370369e-06 0.000000e+00 1.885622e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 951 + O_Lyso_121 CD_Lyso_123 1 0.000000e+00 4.812413e-07 ; 0.297530 -4.812413e-07 0.000000e+00 2.428384e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 952 + O_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.237897e-06 ; 0.356667 -4.237897e-06 0.000000e+00 4.725661e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 953 + O_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.077709e-06 ; 0.318206 -1.077709e-06 0.000000e+00 2.225524e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 954 O_Lyso_121 C_Lyso_123 1 1.865853e-03 4.046122e-06 ; 0.359772 2.151077e-01 9.483196e-01 1.511143e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 955 O_Lyso_121 O_Lyso_123 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.538689e-02 6.651807e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 956 O_Lyso_121 N_Lyso_124 1 3.807934e-04 1.223482e-07 ; 0.261709 2.962929e-01 9.991407e-01 3.338222e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 957 @@ -51715,9 +58337,8 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- O_Lyso_121 CE_Lyso_124 1 0.000000e+00 2.630505e-05 ; 0.415276 -2.630505e-05 1.438671e-02 4.089977e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 962 O_Lyso_121 NZ_Lyso_124 1 0.000000e+00 8.818861e-07 ; 0.312933 -8.818861e-07 2.373925e-03 3.678420e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 963 O_Lyso_121 C_Lyso_124 1 3.631038e-03 1.272491e-05 ; 0.389736 2.590281e-01 2.105329e-01 2.509600e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 964 - O_Lyso_121 O_Lyso_124 1 0.000000e+00 3.846119e-06 ; 0.353795 -3.846119e-06 5.144000e-04 3.255957e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 965 + O_Lyso_121 O_Lyso_124 1 0.000000e+00 3.373817e-06 ; 0.349953 -3.373817e-06 5.144000e-04 3.255957e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 965 O_Lyso_121 N_Lyso_125 1 1.655741e-03 4.445019e-06 ; 0.372804 1.541882e-01 2.800115e-02 2.968250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 966 - O_Lyso_121 CA_Lyso_125 1 0.000000e+00 4.450998e-06 ; 0.358128 -4.450998e-06 9.018000e-04 1.830600e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 938 967 O_Lyso_121 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 976 O_Lyso_121 CE3_Lyso_126 1 2.934243e-03 6.896579e-06 ; 0.364633 3.121033e-01 5.846121e-01 1.074725e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 985 O_Lyso_121 CZ2_Lyso_126 1 2.520351e-03 6.385682e-06 ; 0.369225 2.486879e-01 1.725471e-01 2.530625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 986 @@ -51777,11 +58398,11 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- N_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.692467e-06 ; 0.352595 -3.692467e-06 1.000000e+00 9.999411e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 939 949 N_Lyso_122 CB_Lyso_123 1 0.000000e+00 5.533730e-06 ; 0.364685 -5.533730e-06 4.864443e-01 2.065320e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 950 N_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.523942e-06 ; 0.341591 -2.523942e-06 2.635942e-03 1.239846e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 951 + N_Lyso_122 NE2_Lyso_123 1 0.000000e+00 1.530735e-06 ; 0.327649 -1.530735e-06 0.000000e+00 1.594132e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 939 954 N_Lyso_122 C_Lyso_123 1 2.142317e-03 1.084060e-05 ; 0.414345 1.058411e-01 2.831232e-01 3.693725e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 939 955 + N_Lyso_122 O_Lyso_123 1 0.000000e+00 2.044854e-07 ; 0.277048 -2.044854e-07 0.000000e+00 1.462255e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 939 956 N_Lyso_122 N_Lyso_124 1 3.630166e-03 1.019586e-05 ; 0.375621 3.231240e-01 9.008753e-01 1.796082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 939 957 N_Lyso_122 CA_Lyso_124 1 1.272339e-02 1.266916e-04 ; 0.463829 3.194461e-01 6.733360e-01 9.933400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 939 958 - N_Lyso_122 CG_Lyso_124 1 0.000000e+00 5.932297e-06 ; 0.366805 -5.932297e-06 2.598500e-05 1.159040e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 960 - N_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.313573e-06 ; 0.339123 -2.313573e-06 4.377250e-05 4.867000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 939 987 CA_Lyso_122 OE1_Lyso_122 1 0.000000e+00 7.986699e-07 ; 0.310359 -7.986699e-07 9.999962e-01 9.929014e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 944 CA_Lyso_122 NE2_Lyso_122 1 0.000000e+00 9.119206e-06 ; 0.380186 -9.119206e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 945 CA_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.958845e-05 ; 0.437806 -4.958845e-05 9.999881e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 950 @@ -51790,6 +58411,7 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CA_Lyso_122 OE1_Lyso_123 1 1.543731e-03 7.201049e-06 ; 0.408762 8.273470e-02 3.831061e-02 7.796640e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 953 CA_Lyso_122 NE2_Lyso_123 1 0.000000e+00 2.112895e-05 ; 0.407762 -2.112895e-05 1.954177e-02 2.612819e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 954 CA_Lyso_122 C_Lyso_123 1 0.000000e+00 1.311157e-05 ; 0.391866 -1.311157e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 955 + CA_Lyso_122 O_Lyso_123 1 0.000000e+00 4.649604e-06 ; 0.359433 -4.649604e-06 0.000000e+00 7.214251e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 956 CA_Lyso_122 N_Lyso_124 1 0.000000e+00 2.102762e-06 ; 0.336433 -2.102762e-06 1.000000e+00 4.063425e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 957 CA_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.088974e-05 ; 0.407375 -2.088974e-05 1.000000e+00 3.822128e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 940 958 CA_Lyso_122 CB_Lyso_124 1 0.000000e+00 5.236198e-05 ; 0.439796 -5.236198e-05 2.722263e-01 9.535979e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 959 @@ -51797,6 +58419,16 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CA_Lyso_122 CD_Lyso_124 1 0.000000e+00 2.262421e-05 ; 0.410092 -2.262421e-05 6.243225e-02 3.164592e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 961 CA_Lyso_122 CE_Lyso_124 1 0.000000e+00 3.663570e-05 ; 0.426899 -3.663570e-05 6.926189e-02 3.269866e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 962 CA_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.326362e-05 ; 0.423478 -3.326362e-05 3.307359e-02 2.319427e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 963 + CA_Lyso_122 C_Lyso_124 1 0.000000e+00 5.306301e-06 ; 0.363412 -5.306301e-06 0.000000e+00 1.352376e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 964 + CA_Lyso_122 O_Lyso_124 1 0.000000e+00 2.191878e-06 ; 0.337599 -2.191878e-06 0.000000e+00 2.133465e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 965 + CA_Lyso_122 N_Lyso_125 1 0.000000e+00 7.633763e-06 ; 0.374595 -7.633763e-06 0.000000e+00 1.515910e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 966 + CA_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.993023e-05 ; 0.405782 -1.993023e-05 0.000000e+00 6.180535e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 940 967 + CA_Lyso_122 CB_Lyso_125 1 0.000000e+00 1.196390e-05 ; 0.388886 -1.196390e-05 0.000000e+00 6.223927e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 968 + CA_Lyso_122 CG_Lyso_125 1 0.000000e+00 1.186159e-05 ; 0.388608 -1.186159e-05 0.000000e+00 6.169407e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 969 + CA_Lyso_122 CD_Lyso_125 1 0.000000e+00 3.760001e-05 ; 0.427825 -3.760001e-05 0.000000e+00 4.736160e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 970 + CA_Lyso_122 CZ_Lyso_125 1 0.000000e+00 1.367237e-05 ; 0.393236 -1.367237e-05 0.000000e+00 1.966582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 972 + CA_Lyso_122 NH1_Lyso_125 1 0.000000e+00 7.894651e-06 ; 0.375645 -7.894651e-06 0.000000e+00 1.899032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 973 + CA_Lyso_122 NH2_Lyso_125 1 0.000000e+00 7.894651e-06 ; 0.375645 -7.894651e-06 0.000000e+00 1.899032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 974 CA_Lyso_122 CH2_Lyso_126 1 4.834577e-03 7.375159e-05 ; 0.498007 7.922927e-02 6.618297e-03 1.157657e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 988 CB_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.105660e-05 ; 0.421062 -3.105660e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 949 CB_Lyso_122 CB_Lyso_123 1 0.000000e+00 1.501978e-05 ; 0.396328 -1.501978e-05 9.731076e-01 5.115284e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 950 @@ -51804,9 +58436,29 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CB_Lyso_122 CD_Lyso_123 1 2.848555e-03 2.042009e-05 ; 0.439109 9.934169e-02 4.061465e-02 6.004640e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 952 CB_Lyso_122 OE1_Lyso_123 1 1.324519e-03 3.070963e-06 ; 0.363806 1.428176e-01 2.852711e-02 1.826985e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 953 CB_Lyso_122 NE2_Lyso_123 1 0.000000e+00 5.014163e-06 ; 0.361701 -5.014163e-06 1.933768e-02 5.673372e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 954 - CB_Lyso_122 C_Lyso_123 1 0.000000e+00 7.030351e-06 ; 0.372033 -7.030351e-06 7.574800e-04 5.693569e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 955 - CB_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.925364e-05 ; 0.404616 -1.925364e-05 7.820500e-05 3.962564e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 962 - CB_Lyso_122 NZ_Lyso_124 1 0.000000e+00 9.269608e-06 ; 0.380705 -9.269608e-06 4.574275e-04 2.533283e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 963 + CB_Lyso_122 C_Lyso_123 1 0.000000e+00 6.407831e-06 ; 0.369170 -6.407831e-06 7.574800e-04 5.693569e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 955 + CB_Lyso_122 O_Lyso_123 1 0.000000e+00 1.915683e-06 ; 0.333831 -1.915683e-06 0.000000e+00 2.363288e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 956 + CB_Lyso_122 N_Lyso_124 1 0.000000e+00 2.865971e-06 ; 0.345228 -2.865971e-06 0.000000e+00 7.680045e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 957 + CB_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.468595e-05 ; 0.413083 -2.468595e-05 0.000000e+00 1.092451e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 958 + CB_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.113007e-05 ; 0.386552 -1.113007e-05 0.000000e+00 5.468314e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 959 + CB_Lyso_122 CG_Lyso_124 1 0.000000e+00 1.281867e-05 ; 0.391129 -1.281867e-05 0.000000e+00 6.889644e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 960 + CB_Lyso_122 CD_Lyso_124 1 0.000000e+00 1.045438e-05 ; 0.384540 -1.045438e-05 0.000000e+00 3.412265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 961 + CB_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.237798e-05 ; 0.389991 -1.237798e-05 7.820500e-05 3.962564e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 962 + CB_Lyso_122 NZ_Lyso_124 1 0.000000e+00 8.159302e-06 ; 0.376679 -8.159302e-06 4.574275e-04 2.533283e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 963 + CB_Lyso_122 C_Lyso_124 1 0.000000e+00 3.014712e-06 ; 0.346687 -3.014712e-06 0.000000e+00 1.465135e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 964 + CB_Lyso_122 O_Lyso_124 1 0.000000e+00 2.462712e-06 ; 0.340893 -2.462712e-06 0.000000e+00 2.435876e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 965 + CB_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.262425e-05 ; 0.390631 -1.262425e-05 0.000000e+00 8.236872e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 967 + CB_Lyso_122 CB_Lyso_125 1 0.000000e+00 8.536231e-06 ; 0.378099 -8.536231e-06 0.000000e+00 6.843692e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 968 + CB_Lyso_122 CG_Lyso_125 1 0.000000e+00 9.097801e-06 ; 0.380112 -9.097801e-06 0.000000e+00 7.177800e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 969 + CB_Lyso_122 CD_Lyso_125 1 0.000000e+00 1.046353e-05 ; 0.384568 -1.046353e-05 0.000000e+00 6.084620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 970 + CB_Lyso_122 NE_Lyso_125 1 0.000000e+00 3.851457e-06 ; 0.353836 -3.851457e-06 0.000000e+00 1.968715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 971 + CB_Lyso_122 CZ_Lyso_125 1 0.000000e+00 7.013781e-06 ; 0.371960 -7.013781e-06 0.000000e+00 2.907985e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 972 + CB_Lyso_122 NH1_Lyso_125 1 0.000000e+00 3.942805e-06 ; 0.354528 -3.942805e-06 0.000000e+00 2.316270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 973 + CB_Lyso_122 NH2_Lyso_125 1 0.000000e+00 3.942805e-06 ; 0.354528 -3.942805e-06 0.000000e+00 2.316270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 974 + CB_Lyso_122 NE1_Lyso_126 1 0.000000e+00 4.836488e-06 ; 0.360615 -4.836488e-06 0.000000e+00 1.468525e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 941 983 + CB_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 6.365946e-06 ; 0.368968 -6.365946e-06 0.000000e+00 1.489285e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 986 + CB_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 6.510020e-06 ; 0.369657 -6.510020e-06 0.000000e+00 1.728257e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 987 + CB_Lyso_122 CH2_Lyso_126 1 0.000000e+00 6.341705e-06 ; 0.368851 -6.341705e-06 0.000000e+00 1.452457e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 988 CG_Lyso_122 O_Lyso_122 1 0.000000e+00 2.596025e-06 ; 0.342394 -2.596025e-06 9.998986e-01 9.690691e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 947 CG_Lyso_122 N_Lyso_123 1 0.000000e+00 1.157867e-05 ; 0.387827 -1.157867e-05 9.999533e-01 9.919497e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 948 CG_Lyso_122 CA_Lyso_123 1 0.000000e+00 6.073569e-05 ; 0.445267 -6.073569e-05 9.748332e-01 8.235792e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 949 @@ -51815,8 +58467,29 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CG_Lyso_122 CD_Lyso_123 1 1.694634e-03 9.347088e-06 ; 0.420339 7.680958e-02 3.890193e-02 8.873105e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 952 CG_Lyso_122 OE1_Lyso_123 1 9.611044e-04 1.581329e-06 ; 0.343591 1.460357e-01 3.674823e-02 2.212180e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 953 CG_Lyso_122 NE2_Lyso_123 1 5.252160e-04 9.510862e-07 ; 0.349124 7.250968e-02 2.546802e-02 6.310065e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 942 954 - CG_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.458439e-05 ; 0.395358 -1.458439e-05 9.931800e-04 4.282020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 962 + CG_Lyso_122 C_Lyso_123 1 0.000000e+00 6.387915e-06 ; 0.369074 -6.387915e-06 0.000000e+00 2.704096e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 955 + CG_Lyso_122 O_Lyso_123 1 0.000000e+00 3.419638e-06 ; 0.350347 -3.419638e-06 0.000000e+00 1.786327e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 956 + CG_Lyso_122 N_Lyso_124 1 0.000000e+00 2.999693e-06 ; 0.346542 -2.999693e-06 0.000000e+00 5.317293e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 957 + CG_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.640024e-05 ; 0.415401 -2.640024e-05 0.000000e+00 1.149959e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 958 + CG_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.306366e-05 ; 0.391747 -1.306366e-05 0.000000e+00 5.891546e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 959 + CG_Lyso_122 CG_Lyso_124 1 0.000000e+00 1.546910e-05 ; 0.397303 -1.546910e-05 0.000000e+00 6.387007e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 960 + CG_Lyso_122 CD_Lyso_124 1 0.000000e+00 1.152965e-05 ; 0.387690 -1.152965e-05 0.000000e+00 3.906823e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 961 + CG_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.370631e-05 ; 0.393318 -1.370631e-05 9.931800e-04 4.282020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 962 CG_Lyso_122 NZ_Lyso_124 1 0.000000e+00 8.211232e-06 ; 0.376878 -8.211232e-06 1.608412e-03 2.576084e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 942 963 + CG_Lyso_122 C_Lyso_124 1 0.000000e+00 3.296644e-06 ; 0.349279 -3.296644e-06 0.000000e+00 1.297795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 964 + CG_Lyso_122 O_Lyso_124 1 0.000000e+00 3.900141e-06 ; 0.354207 -3.900141e-06 0.000000e+00 1.888054e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 965 + CG_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.281614e-05 ; 0.391123 -1.281614e-05 0.000000e+00 8.837000e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 967 + CG_Lyso_122 CB_Lyso_125 1 0.000000e+00 7.654220e-06 ; 0.374678 -7.654220e-06 0.000000e+00 6.705315e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 968 + CG_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.389193e-06 ; 0.373580 -7.389193e-06 0.000000e+00 7.764597e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 969 + CG_Lyso_122 CD_Lyso_125 1 0.000000e+00 8.907811e-06 ; 0.379444 -8.907811e-06 0.000000e+00 7.153927e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 970 + CG_Lyso_122 NE_Lyso_125 1 0.000000e+00 3.876920e-06 ; 0.354030 -3.876920e-06 0.000000e+00 2.059987e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 971 + CG_Lyso_122 CZ_Lyso_125 1 0.000000e+00 7.188344e-06 ; 0.372723 -7.188344e-06 0.000000e+00 3.482567e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 972 + CG_Lyso_122 NH1_Lyso_125 1 0.000000e+00 4.126970e-06 ; 0.355879 -4.126970e-06 0.000000e+00 3.214672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 973 + CG_Lyso_122 NH2_Lyso_125 1 0.000000e+00 4.126970e-06 ; 0.355879 -4.126970e-06 0.000000e+00 3.214672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 974 + CG_Lyso_122 NE1_Lyso_126 1 0.000000e+00 5.068871e-06 ; 0.362028 -5.068871e-06 0.000000e+00 2.012795e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 942 983 + CG_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 6.768637e-06 ; 0.370859 -6.768637e-06 0.000000e+00 2.257470e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 986 + CG_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 6.775553e-06 ; 0.370890 -6.775553e-06 0.000000e+00 2.273655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 987 + CG_Lyso_122 CH2_Lyso_126 1 0.000000e+00 6.624730e-06 ; 0.370195 -6.624730e-06 0.000000e+00 1.945657e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 988 CD_Lyso_122 C_Lyso_122 1 0.000000e+00 5.525979e-07 ; 0.300978 -5.525979e-07 9.680517e-01 7.001898e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 946 CD_Lyso_122 O_Lyso_122 1 0.000000e+00 7.133633e-07 ; 0.307451 -7.133633e-07 1.269608e-01 1.098434e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 947 CD_Lyso_122 N_Lyso_123 1 0.000000e+00 1.405569e-06 ; 0.325328 -1.405569e-06 2.706366e-02 8.683232e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 948 @@ -51825,8 +58498,30 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CD_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.053470e-06 ; 0.335769 -2.053470e-06 3.641639e-02 1.192129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 951 CD_Lyso_122 OE1_Lyso_123 1 8.261999e-04 1.928965e-06 ; 0.364228 8.846793e-02 7.905940e-03 5.421300e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 953 CD_Lyso_122 NE2_Lyso_123 1 6.549391e-04 1.240826e-06 ; 0.351764 8.642330e-02 1.141232e-02 2.163400e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 943 954 - CD_Lyso_122 CE_Lyso_124 1 0.000000e+00 5.241183e-06 ; 0.363038 -5.241183e-06 8.843650e-04 2.912471e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 962 + CD_Lyso_122 C_Lyso_123 1 0.000000e+00 7.512871e-07 ; 0.308781 -7.512871e-07 0.000000e+00 6.328195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 955 + CD_Lyso_122 O_Lyso_123 1 0.000000e+00 4.944038e-07 ; 0.298199 -4.944038e-07 0.000000e+00 2.180856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 956 + CD_Lyso_122 N_Lyso_124 1 0.000000e+00 1.564007e-06 ; 0.328236 -1.564007e-06 0.000000e+00 1.835980e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 957 + CD_Lyso_122 CA_Lyso_124 1 0.000000e+00 5.468422e-06 ; 0.364325 -5.468422e-06 0.000000e+00 1.218510e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 943 958 + CD_Lyso_122 CB_Lyso_124 1 0.000000e+00 3.705416e-06 ; 0.352698 -3.705416e-06 0.000000e+00 1.680596e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 959 + CD_Lyso_122 CG_Lyso_124 1 0.000000e+00 4.126582e-06 ; 0.355876 -4.126582e-06 0.000000e+00 2.133414e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 960 + CD_Lyso_122 CD_Lyso_124 1 0.000000e+00 4.112536e-06 ; 0.355775 -4.112536e-06 0.000000e+00 2.030082e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 961 + CD_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.768599e-06 ; 0.360191 -4.768599e-06 8.843650e-04 2.912471e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 962 CD_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.040653e-06 ; 0.346934 -3.040653e-06 1.795162e-03 1.987563e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 943 963 + CD_Lyso_122 C_Lyso_124 1 0.000000e+00 2.733666e-06 ; 0.343871 -2.733666e-06 0.000000e+00 2.024640e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 964 + CD_Lyso_122 O_Lyso_124 1 0.000000e+00 5.660687e-07 ; 0.301582 -5.660687e-07 0.000000e+00 7.835187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 965 + CD_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.509844e-05 ; 0.396501 -1.509844e-05 0.000000e+00 4.019437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 943 967 + CD_Lyso_122 CB_Lyso_125 1 0.000000e+00 7.316319e-06 ; 0.373271 -7.316319e-06 0.000000e+00 3.974737e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 968 + CD_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.630105e-06 ; 0.374580 -7.630105e-06 0.000000e+00 5.496302e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 969 + CD_Lyso_122 CD_Lyso_125 1 0.000000e+00 3.386875e-06 ; 0.350066 -3.386875e-06 0.000000e+00 6.278287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 970 + CD_Lyso_122 NE_Lyso_125 1 0.000000e+00 1.581571e-06 ; 0.328542 -1.581571e-06 0.000000e+00 1.981335e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 971 + CD_Lyso_122 CZ_Lyso_125 1 0.000000e+00 2.927038e-06 ; 0.345835 -2.927038e-06 0.000000e+00 3.294487e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 972 + CD_Lyso_122 NH1_Lyso_125 1 0.000000e+00 1.723475e-06 ; 0.330903 -1.723475e-06 0.000000e+00 3.666970e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 973 + CD_Lyso_122 NH2_Lyso_125 1 0.000000e+00 1.723475e-06 ; 0.330903 -1.723475e-06 0.000000e+00 3.666970e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 974 + CD_Lyso_122 NE1_Lyso_126 1 0.000000e+00 2.138559e-06 ; 0.336907 -2.138559e-06 0.000000e+00 2.446467e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 943 983 + CD_Lyso_122 CE3_Lyso_126 1 0.000000e+00 2.642393e-06 ; 0.342899 -2.642393e-06 0.000000e+00 1.608967e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 985 + CD_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 2.887704e-06 ; 0.345445 -2.887704e-06 0.000000e+00 2.983867e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 986 + CD_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.830414e-06 ; 0.344869 -2.830414e-06 0.000000e+00 2.583070e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 987 + CD_Lyso_122 CH2_Lyso_126 1 0.000000e+00 2.823262e-06 ; 0.344796 -2.823262e-06 0.000000e+00 2.536975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 988 OE1_Lyso_122 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 944 OE1_Lyso_122 C_Lyso_122 1 0.000000e+00 8.904714e-08 ; 0.258505 -8.904714e-08 8.212247e-02 3.816917e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 946 OE1_Lyso_122 O_Lyso_122 1 0.000000e+00 6.921212e-07 ; 0.306677 -6.921212e-07 8.775000e-02 1.224466e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 947 @@ -51836,14 +58531,32 @@ OE1_Lyso_122 CB_Lyso_123 1 1.623536e-03 5.739309e-06 ; 0.390301 1.148165e- OE1_Lyso_122 CG_Lyso_123 1 3.158716e-04 2.921844e-07 ; 0.312146 8.536980e-02 2.127331e-02 4.115305e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 951 OE1_Lyso_122 OE1_Lyso_123 1 0.000000e+00 1.284239e-05 ; 0.391189 -1.284239e-05 1.168558e-02 3.095375e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 953 OE1_Lyso_122 NE2_Lyso_123 1 0.000000e+00 1.323077e-07 ; 0.267177 -1.323077e-07 6.047115e-03 1.760310e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 944 954 -OE1_Lyso_122 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 956 -OE1_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.913337e-06 ; 0.361089 -4.913337e-06 3.841500e-04 2.154491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 962 +OE1_Lyso_122 C_Lyso_123 1 0.000000e+00 8.881188e-07 ; 0.313116 -8.881188e-07 0.000000e+00 2.337920e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 955 +OE1_Lyso_122 O_Lyso_123 1 0.000000e+00 4.267721e-06 ; 0.356875 -4.267721e-06 0.000000e+00 4.561702e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 956 +OE1_Lyso_122 CA_Lyso_124 1 0.000000e+00 4.987037e-06 ; 0.361538 -4.987037e-06 0.000000e+00 5.356105e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 944 958 +OE1_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.525135e-06 ; 0.327549 -1.525135e-06 0.000000e+00 8.380910e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 959 +OE1_Lyso_122 CG_Lyso_124 1 0.000000e+00 2.090466e-06 ; 0.336269 -2.090466e-06 0.000000e+00 1.240466e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 960 +OE1_Lyso_122 CD_Lyso_124 1 0.000000e+00 3.467143e-06 ; 0.350750 -3.467143e-06 0.000000e+00 1.454517e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 961 +OE1_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.506053e-06 ; 0.358495 -4.506053e-06 3.841500e-04 2.154491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 962 OE1_Lyso_122 NZ_Lyso_124 1 0.000000e+00 1.608075e-06 ; 0.328997 -1.608075e-06 2.205617e-03 1.663505e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 944 963 -OE1_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 965 -OE1_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 976 +OE1_Lyso_122 O_Lyso_124 1 0.000000e+00 8.947541e-06 ; 0.379585 -8.947541e-06 0.000000e+00 1.792565e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 965 +OE1_Lyso_122 CA_Lyso_125 1 0.000000e+00 4.609352e-06 ; 0.359173 -4.609352e-06 0.000000e+00 2.954455e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 944 967 +OE1_Lyso_122 CB_Lyso_125 1 0.000000e+00 2.228111e-06 ; 0.338061 -2.228111e-06 0.000000e+00 2.871550e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 968 +OE1_Lyso_122 CG_Lyso_125 1 0.000000e+00 2.350917e-06 ; 0.339576 -2.350917e-06 0.000000e+00 4.277895e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 969 +OE1_Lyso_122 CD_Lyso_125 1 0.000000e+00 2.399853e-06 ; 0.340159 -2.399853e-06 0.000000e+00 5.014327e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 970 +OE1_Lyso_122 NE_Lyso_125 1 0.000000e+00 5.193310e-07 ; 0.299424 -5.193310e-07 0.000000e+00 2.465168e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 971 +OE1_Lyso_122 CZ_Lyso_125 1 0.000000e+00 9.530859e-07 ; 0.314964 -9.530859e-07 0.000000e+00 3.908915e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 972 +OE1_Lyso_122 NH1_Lyso_125 1 0.000000e+00 5.400588e-07 ; 0.300402 -5.400588e-07 0.000000e+00 3.270097e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 973 +OE1_Lyso_122 NH2_Lyso_125 1 0.000000e+00 5.400588e-07 ; 0.300402 -5.400588e-07 0.000000e+00 3.270097e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 974 +OE1_Lyso_122 O_Lyso_125 1 0.000000e+00 3.153114e-06 ; 0.347986 -3.153114e-06 0.000000e+00 2.012085e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 976 +OE1_Lyso_122 NE1_Lyso_126 1 0.000000e+00 6.780526e-07 ; 0.306153 -6.780526e-07 0.000000e+00 2.383702e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 944 983 +OE1_Lyso_122 CE2_Lyso_126 1 0.000000e+00 8.588466e-07 ; 0.312243 -8.588466e-07 0.000000e+00 1.854602e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 984 +OE1_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 9.231199e-07 ; 0.314127 -9.231199e-07 0.000000e+00 3.083850e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 986 +OE1_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 9.047138e-07 ; 0.313600 -9.047138e-07 0.000000e+00 2.665937e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 987 +OE1_Lyso_122 CH2_Lyso_126 1 0.000000e+00 8.996753e-07 ; 0.313454 -8.996753e-07 0.000000e+00 2.561755e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 988 OE1_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 990 -OE1_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 995 -OE1_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 996 +OE1_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.481373e-06 ; 0.341107 -2.481373e-06 0.000000e+00 1.661610e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 944 995 +OE1_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.481373e-06 ; 0.341107 -2.481373e-06 0.000000e+00 1.661610e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 944 996 OE1_Lyso_122 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 998 OE1_Lyso_122 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 1004 OE1_Lyso_122 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 1005 @@ -51896,8 +58609,34 @@ NE2_Lyso_122 CA_Lyso_123 1 0.000000e+00 7.223393e-06 ; 0.372874 -7.223393e- NE2_Lyso_122 CB_Lyso_123 1 0.000000e+00 6.585327e-06 ; 0.370011 -6.585327e-06 3.688477e-03 4.797137e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 950 NE2_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.394029e-06 ; 0.340090 -2.394029e-06 1.810270e-02 1.021633e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 951 NE2_Lyso_122 NE2_Lyso_123 1 5.776152e-04 1.187702e-06 ; 0.356597 7.022793e-02 1.216414e-02 3.149115e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 954 -NE2_Lyso_122 CE_Lyso_124 1 0.000000e+00 9.260309e-06 ; 0.380673 -9.260309e-06 4.892400e-04 3.657100e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 962 -NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e-06 1.350517e-03 2.546964e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 963 +NE2_Lyso_122 C_Lyso_123 1 0.000000e+00 1.339247e-06 ; 0.324020 -1.339247e-06 0.000000e+00 1.035215e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 955 +NE2_Lyso_122 O_Lyso_123 1 0.000000e+00 1.964271e-06 ; 0.334529 -1.964271e-06 0.000000e+00 2.049065e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 945 956 +NE2_Lyso_122 N_Lyso_124 1 0.000000e+00 1.659772e-06 ; 0.329866 -1.659772e-06 0.000000e+00 2.790895e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 957 +NE2_Lyso_122 CA_Lyso_124 1 0.000000e+00 8.468355e-06 ; 0.377848 -8.468355e-06 0.000000e+00 2.038615e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 958 +NE2_Lyso_122 CB_Lyso_124 1 0.000000e+00 9.312910e-06 ; 0.380853 -9.312910e-06 0.000000e+00 2.259221e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 959 +NE2_Lyso_122 CG_Lyso_124 1 0.000000e+00 6.357310e-06 ; 0.368926 -6.357310e-06 0.000000e+00 2.818791e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 960 +NE2_Lyso_122 CD_Lyso_124 1 0.000000e+00 7.485200e-06 ; 0.373982 -7.485200e-06 0.000000e+00 3.089364e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 961 +NE2_Lyso_122 CE_Lyso_124 1 0.000000e+00 8.215064e-06 ; 0.376893 -8.215064e-06 4.892400e-04 3.657100e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 962 +NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.004523e-06 ; 0.361643 -5.004523e-06 1.350517e-03 2.546964e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 963 +NE2_Lyso_122 C_Lyso_124 1 0.000000e+00 3.063833e-06 ; 0.347154 -3.063833e-06 0.000000e+00 4.665772e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 964 +NE2_Lyso_122 O_Lyso_124 1 0.000000e+00 1.971746e-06 ; 0.334635 -1.971746e-06 0.000000e+00 1.037309e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 945 965 +NE2_Lyso_122 CA_Lyso_125 1 0.000000e+00 7.998106e-06 ; 0.376053 -7.998106e-06 0.000000e+00 7.353382e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 967 +NE2_Lyso_122 CB_Lyso_125 1 0.000000e+00 5.604355e-06 ; 0.365071 -5.604355e-06 0.000000e+00 6.118810e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 968 +NE2_Lyso_122 CG_Lyso_125 1 0.000000e+00 5.786573e-06 ; 0.366046 -5.786573e-06 0.000000e+00 8.694103e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 969 +NE2_Lyso_122 CD_Lyso_125 1 0.000000e+00 6.834954e-06 ; 0.371160 -6.834954e-06 0.000000e+00 9.210907e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 970 +NE2_Lyso_122 NE_Lyso_125 1 0.000000e+00 1.723842e-06 ; 0.330909 -1.723842e-06 0.000000e+00 3.685605e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 971 +NE2_Lyso_122 CZ_Lyso_125 1 0.000000e+00 3.041802e-06 ; 0.346945 -3.041802e-06 0.000000e+00 5.796837e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 972 +NE2_Lyso_122 NH1_Lyso_125 1 0.000000e+00 1.796662e-06 ; 0.332052 -1.796662e-06 0.000000e+00 5.055537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 973 +NE2_Lyso_122 NH2_Lyso_125 1 0.000000e+00 1.796662e-06 ; 0.332052 -1.796662e-06 0.000000e+00 5.055537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 974 +NE2_Lyso_122 CA_Lyso_126 1 0.000000e+00 1.330424e-05 ; 0.392343 -1.330424e-05 0.000000e+00 1.640283e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 978 +NE2_Lyso_122 CB_Lyso_126 1 0.000000e+00 6.651736e-06 ; 0.370321 -6.651736e-06 0.000000e+00 2.007100e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 979 +NE2_Lyso_122 CD1_Lyso_126 1 0.000000e+00 2.764526e-06 ; 0.344193 -2.764526e-06 0.000000e+00 2.195320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 981 +NE2_Lyso_122 NE1_Lyso_126 1 0.000000e+00 2.257261e-06 ; 0.338427 -2.257261e-06 0.000000e+00 3.635127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 945 983 +NE2_Lyso_122 CE2_Lyso_126 1 0.000000e+00 2.861273e-06 ; 0.345181 -2.861273e-06 0.000000e+00 2.801135e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 984 +NE2_Lyso_122 CE3_Lyso_126 1 0.000000e+00 2.811606e-06 ; 0.344677 -2.811606e-06 0.000000e+00 2.471730e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 985 +NE2_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 3.047803e-06 ; 0.347002 -3.047803e-06 0.000000e+00 4.481127e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 986 +NE2_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.988547e-06 ; 0.346435 -2.988547e-06 0.000000e+00 3.859795e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 987 +NE2_Lyso_122 CH2_Lyso_126 1 0.000000e+00 2.990004e-06 ; 0.346449 -2.990004e-06 0.000000e+00 3.873990e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 988 C_Lyso_122 CG_Lyso_123 1 0.000000e+00 1.204803e-05 ; 0.389114 -1.204803e-05 9.999927e-01 9.996033e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 951 C_Lyso_122 CD_Lyso_123 1 0.000000e+00 9.895378e-07 ; 0.315951 -9.895378e-07 1.107600e-01 1.150823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 946 952 C_Lyso_122 OE1_Lyso_123 1 3.644018e-04 3.836121e-07 ; 0.318947 8.653836e-02 7.907614e-02 1.495708e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 946 953 @@ -51910,6 +58649,13 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- C_Lyso_122 CD_Lyso_124 1 0.000000e+00 2.742286e-06 ; 0.343961 -2.742286e-06 6.728308e-02 2.452257e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 961 C_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.547731e-06 ; 0.358770 -4.547731e-06 6.347601e-02 1.714043e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 962 C_Lyso_122 NZ_Lyso_124 1 0.000000e+00 1.596986e-06 ; 0.328808 -1.596986e-06 1.521390e-02 1.442242e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 946 963 + C_Lyso_122 C_Lyso_124 1 0.000000e+00 1.233758e-06 ; 0.321812 -1.233758e-06 0.000000e+00 2.011014e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 946 964 + C_Lyso_122 O_Lyso_124 1 0.000000e+00 4.211702e-07 ; 0.294242 -4.211702e-07 0.000000e+00 1.769277e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 946 965 + C_Lyso_122 N_Lyso_125 1 0.000000e+00 1.527191e-06 ; 0.327585 -1.527191e-06 0.000000e+00 1.564965e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 946 966 + C_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.423824e-05 ; 0.394568 -1.423824e-05 0.000000e+00 2.611567e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 946 967 + C_Lyso_122 CB_Lyso_125 1 0.000000e+00 6.944862e-06 ; 0.371654 -6.944862e-06 0.000000e+00 2.708167e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 968 + C_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.145276e-06 ; 0.372536 -7.145276e-06 0.000000e+00 3.331040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 969 + C_Lyso_122 CD_Lyso_125 1 0.000000e+00 6.558021e-06 ; 0.369883 -6.558021e-06 0.000000e+00 1.816107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 970 O_Lyso_122 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 947 O_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999594e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 950 O_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.739133e-05 ; 0.416679 -2.739133e-05 8.173356e-01 6.431532e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 951 @@ -51925,8 +58671,15 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- O_Lyso_122 CD_Lyso_124 1 4.448081e-04 6.867733e-07 ; 0.339970 7.202313e-02 2.236439e-01 5.593218e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 961 O_Lyso_122 CE_Lyso_124 1 4.567644e-04 5.712611e-07 ; 0.328239 9.130403e-02 2.364959e-01 4.081299e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 962 O_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.329814e-07 ; 0.288537 -3.329814e-07 8.235541e-02 2.887229e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 947 963 - O_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 965 - O_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 976 + O_Lyso_122 C_Lyso_124 1 0.000000e+00 3.756053e-07 ; 0.291448 -3.756053e-07 0.000000e+00 1.354114e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 947 964 + O_Lyso_122 O_Lyso_124 1 0.000000e+00 5.717308e-06 ; 0.365678 -5.717308e-06 0.000000e+00 5.896475e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 947 965 + O_Lyso_122 N_Lyso_125 1 0.000000e+00 5.346285e-07 ; 0.300150 -5.346285e-07 0.000000e+00 3.036772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 947 966 + O_Lyso_122 CA_Lyso_125 1 0.000000e+00 4.896261e-06 ; 0.360985 -4.896261e-06 0.000000e+00 4.642480e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 947 967 + O_Lyso_122 CB_Lyso_125 1 0.000000e+00 2.353910e-06 ; 0.339612 -2.353910e-06 0.000000e+00 4.319660e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 968 + O_Lyso_122 CG_Lyso_125 1 0.000000e+00 2.128682e-06 ; 0.336777 -2.128682e-06 0.000000e+00 5.832700e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 969 + O_Lyso_122 CD_Lyso_125 1 0.000000e+00 2.299995e-06 ; 0.338956 -2.299995e-06 0.000000e+00 3.626172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 970 + O_Lyso_122 CZ_Lyso_125 1 0.000000e+00 8.316803e-07 ; 0.311408 -8.316803e-07 0.000000e+00 1.495917e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 947 972 + O_Lyso_122 O_Lyso_125 1 0.000000e+00 3.515901e-06 ; 0.351158 -3.515901e-06 0.000000e+00 4.438645e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 947 976 O_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 990 O_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 947 995 O_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 947 996 @@ -51983,10 +58736,11 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- N_Lyso_123 CG_Lyso_124 1 2.391800e-03 1.653963e-05 ; 0.436482 8.646973e-02 5.750648e-01 1.089160e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 960 N_Lyso_123 CD_Lyso_124 1 2.028538e-03 1.198234e-05 ; 0.425167 8.585487e-02 2.836059e-02 5.435362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 961 N_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.748081e-06 ; 0.353035 -3.748081e-06 2.179092e-03 2.477000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 962 - N_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.769028e-06 ; 0.331623 -1.769028e-06 1.032562e-03 3.213412e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 948 963 - N_Lyso_123 C_Lyso_124 1 0.000000e+00 1.037345e-06 ; 0.317195 -1.037345e-06 5.629075e-04 3.519443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 948 964 + N_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.692253e-06 ; 0.330399 -1.692253e-06 1.032562e-03 3.213412e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 948 963 + N_Lyso_123 C_Lyso_124 1 0.000000e+00 8.206833e-07 ; 0.311063 -8.206833e-07 5.629075e-04 3.519443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 948 964 + N_Lyso_123 O_Lyso_124 1 0.000000e+00 2.150859e-07 ; 0.278217 -2.150859e-07 0.000000e+00 1.557543e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 948 965 N_Lyso_123 N_Lyso_125 1 0.000000e+00 8.843176e-07 ; 0.313005 -8.843176e-07 2.710797e-03 2.899942e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 948 966 - N_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.234891e-05 ; 0.389914 -1.234891e-05 2.760750e-05 1.704972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 948 967 + N_Lyso_123 CA_Lyso_125 1 0.000000e+00 7.769844e-06 ; 0.375147 -7.769844e-06 2.760750e-05 1.704972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 948 967 N_Lyso_123 CG_Lyso_125 1 2.529569e-03 2.032979e-05 ; 0.447556 7.868653e-02 6.549537e-03 1.144020e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 969 CA_Lyso_123 OE1_Lyso_123 1 0.000000e+00 1.006802e-06 ; 0.316406 -1.006802e-06 9.998852e-01 9.938804e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 949 953 CA_Lyso_123 NE2_Lyso_123 1 0.000000e+00 6.198003e-06 ; 0.368147 -6.198003e-06 1.000000e+00 9.999960e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 949 954 @@ -52006,12 +58760,26 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CA_Lyso_123 CZ_Lyso_125 1 4.143071e-03 4.528581e-05 ; 0.471093 9.475945e-02 5.212763e-02 8.417167e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 972 CA_Lyso_123 NH1_Lyso_125 1 2.442733e-03 1.494401e-05 ; 0.427660 9.982168e-02 5.548956e-02 8.128385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 973 CA_Lyso_123 NH2_Lyso_125 1 2.442733e-03 1.494401e-05 ; 0.427660 9.982168e-02 5.548956e-02 8.128385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 974 + CA_Lyso_123 C_Lyso_125 1 0.000000e+00 5.790588e-06 ; 0.366067 -5.790588e-06 0.000000e+00 1.726312e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 975 + CA_Lyso_123 O_Lyso_125 1 0.000000e+00 2.346004e-06 ; 0.339516 -2.346004e-06 0.000000e+00 2.743149e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 949 976 + CA_Lyso_123 N_Lyso_126 1 0.000000e+00 7.679838e-06 ; 0.374783 -7.679838e-06 0.000000e+00 1.577452e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 977 + CA_Lyso_123 CA_Lyso_126 1 0.000000e+00 2.142008e-05 ; 0.408227 -2.142008e-05 0.000000e+00 6.618560e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 949 978 + CA_Lyso_123 CB_Lyso_126 1 0.000000e+00 1.269063e-05 ; 0.390802 -1.269063e-05 0.000000e+00 6.531042e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 949 979 + CA_Lyso_123 CD1_Lyso_126 1 0.000000e+00 1.543297e-05 ; 0.397226 -1.543297e-05 0.000000e+00 4.753267e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 981 + CA_Lyso_123 NE1_Lyso_126 1 0.000000e+00 1.191067e-05 ; 0.388742 -1.191067e-05 0.000000e+00 5.282970e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 949 983 + CA_Lyso_123 CE2_Lyso_126 1 0.000000e+00 1.421069e-05 ; 0.394504 -1.421069e-05 0.000000e+00 2.575755e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 984 + CA_Lyso_123 CE3_Lyso_126 1 0.000000e+00 1.405045e-05 ; 0.394131 -1.405045e-05 0.000000e+00 2.376947e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 985 + CA_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 1.482656e-05 ; 0.395901 -1.482656e-05 0.000000e+00 3.507347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 986 + CA_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 1.445049e-05 ; 0.395054 -1.445049e-05 0.000000e+00 2.904742e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 987 + CA_Lyso_123 CH2_Lyso_126 1 0.000000e+00 1.436937e-05 ; 0.394869 -1.436937e-05 0.000000e+00 2.788992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 988 CB_Lyso_123 CA_Lyso_124 1 0.000000e+00 6.137482e-05 ; 0.445655 -6.137482e-05 9.999943e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 958 CB_Lyso_123 CB_Lyso_124 1 0.000000e+00 3.015047e-05 ; 0.420024 -3.015047e-05 5.145622e-01 5.126050e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 959 CB_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.738328e-04 ; 0.486046 -1.738328e-04 2.613455e-02 1.428053e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 960 CB_Lyso_123 CD_Lyso_124 1 0.000000e+00 9.254305e-05 ; 0.461171 -9.254305e-05 7.687142e-03 2.320275e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 961 - CB_Lyso_123 CE_Lyso_124 1 0.000000e+00 9.995776e-06 ; 0.383105 -9.995776e-06 5.898550e-04 1.178171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 962 + CB_Lyso_123 CE_Lyso_124 1 0.000000e+00 7.888164e-06 ; 0.375619 -7.888164e-06 5.898550e-04 1.178171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 962 + CB_Lyso_123 NZ_Lyso_124 1 0.000000e+00 4.959561e-06 ; 0.361371 -4.959561e-06 0.000000e+00 7.338802e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 950 963 CB_Lyso_123 C_Lyso_124 1 0.000000e+00 1.072878e-05 ; 0.385371 -1.072878e-05 7.467083e-01 5.844492e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 964 + CB_Lyso_123 O_Lyso_124 1 0.000000e+00 1.928736e-06 ; 0.334020 -1.928736e-06 0.000000e+00 2.436849e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 950 965 CB_Lyso_123 N_Lyso_125 1 2.433179e-03 1.212038e-05 ; 0.413260 1.221158e-01 9.021133e-01 8.604838e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 966 CB_Lyso_123 CA_Lyso_125 1 5.762903e-03 7.564397e-05 ; 0.485686 1.097611e-01 9.724117e-01 1.176468e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 967 CB_Lyso_123 CB_Lyso_125 1 3.570101e-03 2.156317e-05 ; 0.426749 1.477708e-01 9.852999e-01 5.736570e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 968 @@ -52021,11 +58789,29 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CB_Lyso_123 CZ_Lyso_125 1 1.968986e-03 6.402779e-06 ; 0.384906 1.513760e-01 2.465069e-01 1.339012e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 972 CB_Lyso_123 NH1_Lyso_125 1 9.058991e-04 1.125436e-06 ; 0.327874 1.822967e-01 3.363163e-01 1.007626e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 973 CB_Lyso_123 NH2_Lyso_125 1 9.058991e-04 1.125436e-06 ; 0.327874 1.822967e-01 3.363163e-01 1.007626e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 974 + CB_Lyso_123 C_Lyso_125 1 0.000000e+00 3.173063e-06 ; 0.348169 -3.173063e-06 0.000000e+00 1.872478e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 975 + CB_Lyso_123 O_Lyso_125 1 0.000000e+00 2.413123e-06 ; 0.340315 -2.413123e-06 0.000000e+00 3.104095e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 950 976 + CB_Lyso_123 N_Lyso_126 1 0.000000e+00 3.692203e-06 ; 0.352593 -3.692203e-06 0.000000e+00 1.482825e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 977 + CB_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.593750e-05 ; 0.398292 -1.593750e-05 0.000000e+00 8.945110e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 978 + CB_Lyso_123 CB_Lyso_126 1 0.000000e+00 9.214652e-06 ; 0.380516 -9.214652e-06 0.000000e+00 7.403550e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 979 + CB_Lyso_123 CG_Lyso_126 1 0.000000e+00 6.462565e-06 ; 0.369431 -6.462565e-06 0.000000e+00 1.645585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 980 + CB_Lyso_123 CD1_Lyso_126 1 0.000000e+00 3.813036e-06 ; 0.353541 -3.813036e-06 0.000000e+00 6.127847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 981 + CB_Lyso_123 NE1_Lyso_126 1 0.000000e+00 5.567876e-06 ; 0.364872 -5.567876e-06 0.000000e+00 6.886040e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 950 983 + CB_Lyso_123 CE2_Lyso_126 1 0.000000e+00 7.153088e-06 ; 0.372570 -7.153088e-06 0.000000e+00 3.358025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 984 + CB_Lyso_123 CE3_Lyso_126 1 0.000000e+00 7.061562e-06 ; 0.372170 -7.061562e-06 0.000000e+00 3.055105e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 985 + CB_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 7.390217e-06 ; 0.373584 -7.390217e-06 0.000000e+00 4.290012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 986 + CB_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 7.369895e-06 ; 0.373498 -7.369895e-06 0.000000e+00 4.200897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 987 + CB_Lyso_123 CH2_Lyso_126 1 0.000000e+00 7.343933e-06 ; 0.373388 -7.343933e-06 0.000000e+00 4.089742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 988 CG_Lyso_123 O_Lyso_123 1 0.000000e+00 5.197775e-06 ; 0.362787 -5.197775e-06 9.999585e-01 9.689518e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 956 CG_Lyso_123 N_Lyso_124 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.434215e-01 9.932781e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 957 CG_Lyso_123 CA_Lyso_124 1 0.000000e+00 4.535679e-04 ; 0.526486 -4.535679e-04 6.795798e-02 8.239185e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 958 - CG_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.154326e-05 ; 0.387728 -1.154326e-05 4.890275e-04 2.049297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 961 - CG_Lyso_123 C_Lyso_124 1 0.000000e+00 7.598850e-06 ; 0.374452 -7.598850e-06 4.300400e-04 2.663510e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 964 + CG_Lyso_123 CB_Lyso_124 1 0.000000e+00 1.338896e-05 ; 0.392551 -1.338896e-05 0.000000e+00 1.485587e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 959 + CG_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.689269e-05 ; 0.400229 -1.689269e-05 0.000000e+00 6.395621e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 960 + CG_Lyso_123 CD_Lyso_124 1 0.000000e+00 8.993283e-06 ; 0.379746 -8.993283e-06 4.890275e-04 2.049297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 961 + CG_Lyso_123 CE_Lyso_124 1 0.000000e+00 9.556877e-06 ; 0.381674 -9.556877e-06 0.000000e+00 1.439454e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 962 + CG_Lyso_123 NZ_Lyso_124 1 0.000000e+00 4.420502e-06 ; 0.357923 -4.420502e-06 0.000000e+00 7.974245e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 951 963 + CG_Lyso_123 C_Lyso_124 1 0.000000e+00 6.428255e-06 ; 0.369268 -6.428255e-06 4.300400e-04 2.663510e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 964 + CG_Lyso_123 O_Lyso_124 1 0.000000e+00 3.426972e-06 ; 0.350410 -3.426972e-06 0.000000e+00 1.757522e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 965 CG_Lyso_123 N_Lyso_125 1 0.000000e+00 2.466754e-06 ; 0.340939 -2.466754e-06 3.837865e-03 5.397024e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 966 CG_Lyso_123 CA_Lyso_125 1 0.000000e+00 2.067060e-04 ; 0.493113 -2.067060e-04 1.676661e-02 1.144991e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 967 CG_Lyso_123 CB_Lyso_125 1 0.000000e+00 3.847864e-05 ; 0.428649 -3.847864e-05 7.363484e-02 5.963421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 968 @@ -52035,10 +58821,30 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CG_Lyso_123 CZ_Lyso_125 1 1.993660e-03 8.926556e-06 ; 0.405981 1.113162e-01 1.207550e-01 1.417877e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 972 CG_Lyso_123 NH1_Lyso_125 1 1.782678e-03 4.426674e-06 ; 0.367988 1.794767e-01 3.062620e-01 9.687485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 973 CG_Lyso_123 NH2_Lyso_125 1 1.782678e-03 4.426674e-06 ; 0.367988 1.794767e-01 3.062620e-01 9.687485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 974 + CG_Lyso_123 C_Lyso_125 1 0.000000e+00 3.187976e-06 ; 0.348305 -3.187976e-06 0.000000e+00 1.444078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 975 + CG_Lyso_123 O_Lyso_125 1 0.000000e+00 2.743631e-06 ; 0.343975 -2.743631e-06 0.000000e+00 2.229250e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 976 + CG_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.212663e-05 ; 0.389324 -1.212663e-05 0.000000e+00 7.542542e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 978 + CG_Lyso_123 CB_Lyso_126 1 0.000000e+00 9.787583e-06 ; 0.382434 -9.787583e-06 0.000000e+00 6.405512e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 979 + CG_Lyso_123 CD1_Lyso_126 1 0.000000e+00 2.770571e-06 ; 0.344255 -2.770571e-06 0.000000e+00 6.003303e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 981 + CG_Lyso_123 NE1_Lyso_126 1 0.000000e+00 3.025125e-06 ; 0.346786 -3.025125e-06 0.000000e+00 7.032042e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 951 983 + CG_Lyso_123 CE2_Lyso_126 1 0.000000e+00 7.162620e-06 ; 0.372611 -7.162620e-06 0.000000e+00 3.391252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 984 + CG_Lyso_123 CE3_Lyso_126 1 0.000000e+00 7.236647e-06 ; 0.372931 -7.236647e-06 0.000000e+00 3.660732e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 985 + CG_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 7.554492e-06 ; 0.374269 -7.554492e-06 0.000000e+00 5.083362e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 986 + CG_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 7.627145e-06 ; 0.374568 -7.627145e-06 0.000000e+00 5.479525e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 987 + CG_Lyso_123 CH2_Lyso_126 1 0.000000e+00 7.612117e-06 ; 0.374506 -7.612117e-06 0.000000e+00 5.395122e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 988 CD_Lyso_123 C_Lyso_123 1 0.000000e+00 6.534672e-06 ; 0.369773 -6.534672e-06 2.726406e-01 7.000938e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 955 CD_Lyso_123 O_Lyso_123 1 0.000000e+00 1.645666e-06 ; 0.329631 -1.645666e-06 5.861547e-02 1.105290e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 956 - CD_Lyso_123 N_Lyso_124 1 0.000000e+00 2.588440e-06 ; 0.342310 -2.588440e-06 6.317500e-06 8.783238e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 957 - CD_Lyso_123 CA_Lyso_125 1 0.000000e+00 6.421465e-06 ; 0.369235 -6.421465e-06 1.001415e-03 1.354816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 967 + CD_Lyso_123 N_Lyso_124 1 0.000000e+00 1.336811e-06 ; 0.323971 -1.336811e-06 6.317500e-06 8.783238e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 957 + CD_Lyso_123 CA_Lyso_124 1 0.000000e+00 8.488016e-06 ; 0.377921 -8.488016e-06 0.000000e+00 5.755593e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 958 + CD_Lyso_123 CB_Lyso_124 1 0.000000e+00 7.371477e-06 ; 0.373505 -7.371477e-06 0.000000e+00 4.207770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 959 + CD_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.942368e-06 ; 0.345986 -2.942368e-06 0.000000e+00 1.134502e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 960 + CD_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.086776e-06 ; 0.372281 -7.086776e-06 0.000000e+00 3.135717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 961 + CD_Lyso_123 CE_Lyso_124 1 0.000000e+00 7.412457e-06 ; 0.373677 -7.412457e-06 0.000000e+00 4.389705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 962 + CD_Lyso_123 NZ_Lyso_124 1 0.000000e+00 2.975527e-06 ; 0.346309 -2.975527e-06 0.000000e+00 3.735265e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 952 963 + CD_Lyso_123 C_Lyso_124 1 0.000000e+00 8.026297e-07 ; 0.310487 -8.026297e-07 0.000000e+00 6.613990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 964 + CD_Lyso_123 O_Lyso_124 1 0.000000e+00 5.364309e-07 ; 0.300234 -5.364309e-07 0.000000e+00 2.112102e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 965 + CD_Lyso_123 N_Lyso_125 1 0.000000e+00 1.551212e-06 ; 0.328012 -1.551212e-06 0.000000e+00 1.736847e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 966 + CD_Lyso_123 CA_Lyso_125 1 0.000000e+00 5.695620e-06 ; 0.365563 -5.695620e-06 1.001415e-03 1.354816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 967 CD_Lyso_123 CB_Lyso_125 1 0.000000e+00 8.528372e-06 ; 0.378070 -8.528372e-06 8.875427e-03 1.666118e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 968 CD_Lyso_123 CG_Lyso_125 1 1.429834e-03 3.564454e-06 ; 0.368229 1.433898e-01 3.597292e-01 2.278618e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 969 CD_Lyso_123 CD_Lyso_125 1 1.533252e-03 3.250003e-06 ; 0.358409 1.808353e-01 6.893109e-01 2.124121e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 970 @@ -52046,12 +58852,33 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CD_Lyso_123 CZ_Lyso_125 1 1.793955e-03 4.440978e-06 ; 0.367800 1.811693e-01 3.836762e-01 1.174729e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 972 CD_Lyso_123 NH1_Lyso_125 1 9.843952e-04 1.170542e-06 ; 0.325489 2.069626e-01 4.990453e-01 9.301627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 973 CD_Lyso_123 NH2_Lyso_125 1 9.843952e-04 1.170542e-06 ; 0.325489 2.069626e-01 4.990453e-01 9.301627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 974 + CD_Lyso_123 C_Lyso_125 1 0.000000e+00 2.801009e-06 ; 0.344569 -2.801009e-06 0.000000e+00 2.398742e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 975 + CD_Lyso_123 O_Lyso_125 1 0.000000e+00 5.614855e-07 ; 0.301378 -5.614855e-07 0.000000e+00 9.676673e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 976 + CD_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.490271e-05 ; 0.396070 -1.490271e-05 0.000000e+00 3.643807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 978 + CD_Lyso_123 CB_Lyso_126 1 0.000000e+00 7.333963e-06 ; 0.373346 -7.333963e-06 0.000000e+00 4.047842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 979 + CD_Lyso_123 CD1_Lyso_126 1 0.000000e+00 3.036068e-06 ; 0.346891 -3.036068e-06 0.000000e+00 4.335167e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 981 + CD_Lyso_123 NE1_Lyso_126 1 0.000000e+00 2.370559e-06 ; 0.339811 -2.370559e-06 0.000000e+00 5.268952e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 952 983 + CD_Lyso_123 CE2_Lyso_126 1 0.000000e+00 2.843071e-06 ; 0.344997 -2.843071e-06 0.000000e+00 2.666710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 984 + CD_Lyso_123 CE3_Lyso_126 1 0.000000e+00 2.971859e-06 ; 0.346273 -2.971859e-06 0.000000e+00 3.688050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 985 + CD_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 3.126737e-06 ; 0.347742 -3.126737e-06 0.000000e+00 5.446865e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 986 + CD_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 1.324072e-06 ; 0.323712 -1.324072e-06 0.000000e+00 5.615567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 987 + CD_Lyso_123 CH2_Lyso_126 1 0.000000e+00 1.261910e-06 ; 0.322418 -1.261910e-06 0.000000e+00 5.614242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 988 + CD_Lyso_123 CG_Lyso_127 1 0.000000e+00 2.669347e-06 ; 0.343189 -2.669347e-06 0.000000e+00 1.721947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 994 + CD_Lyso_123 OD1_Lyso_127 1 0.000000e+00 6.776633e-07 ; 0.306138 -6.776633e-07 0.000000e+00 1.562062e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 952 995 + CD_Lyso_123 OD2_Lyso_127 1 0.000000e+00 6.776633e-07 ; 0.306138 -6.776633e-07 0.000000e+00 1.562062e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 952 996 OE1_Lyso_123 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 953 OE1_Lyso_123 C_Lyso_123 1 0.000000e+00 1.263313e-05 ; 0.390654 -1.263313e-05 6.272061e-02 3.964794e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 955 OE1_Lyso_123 O_Lyso_123 1 0.000000e+00 2.937068e-06 ; 0.345934 -2.937068e-06 1.241562e-01 1.223267e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 956 -OE1_Lyso_123 CD_Lyso_124 1 0.000000e+00 3.601152e-06 ; 0.351860 -3.601152e-06 9.985000e-06 1.715310e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 961 -OE1_Lyso_123 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 965 -OE1_Lyso_123 CA_Lyso_125 1 0.000000e+00 5.869708e-06 ; 0.366481 -5.869708e-06 2.872500e-06 5.679735e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 967 +OE1_Lyso_123 N_Lyso_124 1 0.000000e+00 8.245155e-07 ; 0.311184 -8.245155e-07 0.000000e+00 1.282192e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 957 +OE1_Lyso_123 CA_Lyso_124 1 0.000000e+00 2.801320e-06 ; 0.344572 -2.801320e-06 0.000000e+00 8.653550e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 958 +OE1_Lyso_123 CB_Lyso_124 1 0.000000e+00 2.088127e-06 ; 0.336238 -2.088127e-06 0.000000e+00 1.823005e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 959 +OE1_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.302866e-06 ; 0.338992 -2.302866e-06 0.000000e+00 3.660112e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 960 +OE1_Lyso_123 CD_Lyso_124 1 0.000000e+00 2.069367e-06 ; 0.335985 -2.069367e-06 9.985000e-06 1.715310e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 961 +OE1_Lyso_123 CE_Lyso_124 1 0.000000e+00 2.225503e-06 ; 0.338028 -2.225503e-06 0.000000e+00 2.847345e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 962 +OE1_Lyso_123 NZ_Lyso_124 1 0.000000e+00 8.911686e-07 ; 0.313206 -8.911686e-07 0.000000e+00 2.402887e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 953 963 +OE1_Lyso_123 C_Lyso_124 1 0.000000e+00 9.068939e-07 ; 0.313663 -9.068939e-07 0.000000e+00 2.712320e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 964 +OE1_Lyso_123 O_Lyso_124 1 0.000000e+00 5.210055e-06 ; 0.362858 -5.210055e-06 0.000000e+00 4.551913e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 965 +OE1_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.922327e-06 ; 0.333928 -1.922327e-06 2.872500e-06 5.679735e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 967 OE1_Lyso_123 CB_Lyso_125 1 0.000000e+00 1.295261e-05 ; 0.391468 -1.295261e-05 1.688105e-02 9.013752e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 968 OE1_Lyso_123 CG_Lyso_125 1 2.412741e-03 7.923136e-06 ; 0.385536 1.836810e-01 4.683638e-01 1.366364e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 969 OE1_Lyso_123 CD_Lyso_125 1 4.140221e-04 2.193049e-07 ; 0.284449 1.954064e-01 6.597504e-01 1.535939e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 970 @@ -52059,10 +58886,22 @@ OE1_Lyso_123 NE_Lyso_125 1 3.060684e-04 1.106879e-07 ; 0.266919 2.115810e- OE1_Lyso_123 CZ_Lyso_125 1 7.663115e-04 7.499223e-07 ; 0.315090 1.957647e-01 5.110855e-01 1.181662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 972 OE1_Lyso_123 NH1_Lyso_125 1 1.731542e-04 3.589291e-08 ; 0.243274 2.088321e-01 5.035220e-01 9.053465e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 973 OE1_Lyso_123 NH2_Lyso_125 1 1.731542e-04 3.589291e-08 ; 0.243274 2.088321e-01 5.035220e-01 9.053465e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 974 -OE1_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 976 -OE1_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 990 -OE1_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 995 -OE1_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 996 +OE1_Lyso_123 O_Lyso_125 1 0.000000e+00 8.436297e-06 ; 0.377728 -8.436297e-06 0.000000e+00 2.084217e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 976 +OE1_Lyso_123 CA_Lyso_126 1 0.000000e+00 4.655829e-06 ; 0.359473 -4.655829e-06 0.000000e+00 3.178865e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 978 +OE1_Lyso_123 CB_Lyso_126 1 0.000000e+00 2.275332e-06 ; 0.338652 -2.275332e-06 0.000000e+00 3.347202e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 979 +OE1_Lyso_123 CG_Lyso_126 1 0.000000e+00 8.618585e-07 ; 0.312334 -8.618585e-07 0.000000e+00 1.899325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 980 +OE1_Lyso_123 CD1_Lyso_126 1 0.000000e+00 9.635926e-07 ; 0.315252 -9.635926e-07 0.000000e+00 4.247732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 981 +OE1_Lyso_123 CD2_Lyso_126 1 0.000000e+00 8.589321e-07 ; 0.312246 -8.589321e-07 0.000000e+00 1.855857e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 982 +OE1_Lyso_123 NE1_Lyso_126 1 0.000000e+00 7.441651e-07 ; 0.308536 -7.441651e-07 0.000000e+00 4.738187e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 953 983 +OE1_Lyso_123 CE2_Lyso_126 1 0.000000e+00 9.214301e-07 ; 0.314079 -9.214301e-07 0.000000e+00 3.042895e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 984 +OE1_Lyso_123 CE3_Lyso_126 1 0.000000e+00 9.412306e-07 ; 0.314636 -9.412306e-07 0.000000e+00 3.558947e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 985 +OE1_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 9.894214e-07 ; 0.315948 -9.894214e-07 0.000000e+00 5.210803e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 986 +OE1_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 8.472134e-07 ; 0.311889 -8.472134e-07 0.000000e+00 5.684377e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 987 +OE1_Lyso_123 CH2_Lyso_126 1 0.000000e+00 9.953963e-07 ; 0.316106 -9.953963e-07 0.000000e+00 5.463042e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 988 +OE1_Lyso_123 O_Lyso_126 1 0.000000e+00 3.153694e-06 ; 0.347991 -3.153694e-06 0.000000e+00 2.014630e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 990 +OE1_Lyso_123 CG_Lyso_127 1 0.000000e+00 8.488764e-07 ; 0.311940 -8.488764e-07 0.000000e+00 1.713930e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 994 +OE1_Lyso_123 OD1_Lyso_127 1 0.000000e+00 5.647528e-06 ; 0.365304 -5.647528e-06 0.000000e+00 6.122903e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 953 995 +OE1_Lyso_123 OD2_Lyso_127 1 0.000000e+00 5.647528e-06 ; 0.365304 -5.647528e-06 0.000000e+00 6.122903e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 953 996 OE1_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 998 OE1_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1004 OE1_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1005 @@ -52110,7 +58949,17 @@ OE1_Lyso_123 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- OE1_Lyso_123 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1284 NE2_Lyso_123 C_Lyso_123 1 0.000000e+00 7.454785e-06 ; 0.373855 -7.454785e-06 4.365758e-02 2.067799e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 955 NE2_Lyso_123 O_Lyso_123 1 0.000000e+00 6.343989e-06 ; 0.368862 -6.343989e-06 1.729540e-02 3.314945e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 956 -NE2_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.432322e-05 ; 0.394763 -1.432322e-05 7.746750e-05 2.122281e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 967 +NE2_Lyso_123 N_Lyso_124 1 0.000000e+00 1.147985e-06 ; 0.319886 -1.147985e-06 0.000000e+00 2.209002e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 957 +NE2_Lyso_123 CA_Lyso_124 1 0.000000e+00 7.780410e-06 ; 0.375189 -7.780410e-06 0.000000e+00 2.650039e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 958 +NE2_Lyso_123 CB_Lyso_124 1 0.000000e+00 7.488476e-06 ; 0.373995 -7.488476e-06 0.000000e+00 4.765400e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 959 +NE2_Lyso_123 CG_Lyso_124 1 0.000000e+00 4.095354e-06 ; 0.355651 -4.095354e-06 0.000000e+00 9.180435e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 960 +NE2_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.496667e-06 ; 0.374029 -7.496667e-06 0.000000e+00 4.805910e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 961 +NE2_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.083318e-05 ; 0.385682 -1.083318e-05 0.000000e+00 6.224440e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 962 +NE2_Lyso_123 NZ_Lyso_124 1 0.000000e+00 3.059211e-06 ; 0.347110 -3.059211e-06 0.000000e+00 4.628332e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 954 963 +NE2_Lyso_123 C_Lyso_124 1 0.000000e+00 1.338605e-06 ; 0.324007 -1.338605e-06 0.000000e+00 1.001705e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 964 +NE2_Lyso_123 O_Lyso_124 1 0.000000e+00 2.326059e-06 ; 0.339275 -2.326059e-06 0.000000e+00 2.066600e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 965 +NE2_Lyso_123 N_Lyso_125 1 0.000000e+00 1.638677e-06 ; 0.329514 -1.638677e-06 0.000000e+00 2.546722e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 966 +NE2_Lyso_123 CA_Lyso_125 1 0.000000e+00 8.494423e-06 ; 0.377944 -8.494423e-06 7.746750e-05 2.122281e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 967 NE2_Lyso_123 CB_Lyso_125 1 0.000000e+00 8.080439e-06 ; 0.376374 -8.080439e-06 2.360965e-03 2.179021e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 968 NE2_Lyso_123 CG_Lyso_125 1 0.000000e+00 6.393681e-06 ; 0.369102 -6.393681e-06 5.805546e-02 2.851003e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 969 NE2_Lyso_123 CD_Lyso_125 1 1.183563e-03 2.844675e-06 ; 0.365994 1.231090e-01 3.327218e-01 3.113599e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 970 @@ -52118,6 +58967,24 @@ NE2_Lyso_123 NE_Lyso_125 1 2.733551e-04 2.290494e-07 ; 0.307044 8.155776e- NE2_Lyso_123 CZ_Lyso_125 1 3.157228e-04 2.847667e-07 ; 0.310835 8.751100e-02 1.100528e-01 2.043027e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 972 NE2_Lyso_123 NH1_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e-01 4.085062e-01 1.368545e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 973 NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e-01 4.085062e-01 1.368545e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 974 +NE2_Lyso_123 C_Lyso_125 1 0.000000e+00 3.131592e-06 ; 0.347787 -3.131592e-06 0.000000e+00 5.534107e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 975 +NE2_Lyso_123 O_Lyso_125 1 0.000000e+00 2.316261e-06 ; 0.339156 -2.316261e-06 0.000000e+00 1.270805e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 976 +NE2_Lyso_123 CA_Lyso_126 1 0.000000e+00 7.700754e-06 ; 0.374867 -7.700754e-06 0.000000e+00 7.191962e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 978 +NE2_Lyso_123 CB_Lyso_126 1 0.000000e+00 5.440163e-06 ; 0.364167 -5.440163e-06 0.000000e+00 5.757362e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 979 +NE2_Lyso_123 CG_Lyso_126 1 0.000000e+00 2.941893e-06 ; 0.345981 -2.941893e-06 0.000000e+00 3.431842e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 980 +NE2_Lyso_123 CD1_Lyso_126 1 0.000000e+00 4.552606e-06 ; 0.358802 -4.552606e-06 0.000000e+00 6.954777e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 981 +NE2_Lyso_123 CD2_Lyso_126 1 0.000000e+00 2.940988e-06 ; 0.345972 -2.940988e-06 0.000000e+00 3.424027e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 982 +NE2_Lyso_123 NE1_Lyso_126 1 0.000000e+00 3.545841e-06 ; 0.351407 -3.545841e-06 0.000000e+00 8.464695e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 954 983 +NE2_Lyso_123 CE2_Lyso_126 1 0.000000e+00 2.310093e-06 ; 0.339080 -2.310093e-06 0.000000e+00 5.965150e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 984 +NE2_Lyso_123 CE3_Lyso_126 1 0.000000e+00 3.632127e-06 ; 0.352111 -3.632127e-06 0.000000e+00 6.294290e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 985 +NE2_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 4.266356e-06 ; 0.356866 -4.266356e-06 0.000000e+00 8.371845e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 986 +NE2_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 4.741012e-06 ; 0.360017 -4.741012e-06 0.000000e+00 9.279247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 987 +NE2_Lyso_123 CH2_Lyso_126 1 0.000000e+00 3.981062e-06 ; 0.354813 -3.981062e-06 0.000000e+00 9.089825e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 988 +NE2_Lyso_123 CA_Lyso_127 1 0.000000e+00 1.417040e-05 ; 0.394411 -1.417040e-05 0.000000e+00 2.532602e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 992 +NE2_Lyso_123 CB_Lyso_127 1 0.000000e+00 7.200503e-06 ; 0.372775 -7.200503e-06 0.000000e+00 3.538807e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 993 +NE2_Lyso_123 CG_Lyso_127 1 0.000000e+00 3.069976e-06 ; 0.347212 -3.069976e-06 0.000000e+00 4.738527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 994 +NE2_Lyso_123 OD1_Lyso_127 1 0.000000e+00 7.663614e-07 ; 0.309293 -7.663614e-07 0.000000e+00 3.729955e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 954 995 +NE2_Lyso_123 OD2_Lyso_127 1 0.000000e+00 7.663614e-07 ; 0.309293 -7.663614e-07 0.000000e+00 3.729955e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 954 996 C_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.939193e-06 ; 0.345955 -2.939193e-06 9.999877e-01 9.996247e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 960 C_Lyso_123 CD_Lyso_124 1 0.000000e+00 2.524340e-06 ; 0.341596 -2.524340e-06 9.878500e-01 4.067558e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 961 C_Lyso_123 CE_Lyso_124 1 0.000000e+00 2.519873e-06 ; 0.341545 -2.519873e-06 1.510781e-01 7.685704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 962 @@ -52132,12 +58999,19 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- C_Lyso_123 CZ_Lyso_125 1 0.000000e+00 3.833022e-05 ; 0.428511 -3.833022e-05 7.603710e-03 2.677305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 972 C_Lyso_123 NH1_Lyso_125 1 0.000000e+00 1.548620e-06 ; 0.327966 -1.548620e-06 1.540262e-03 1.835875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 973 C_Lyso_123 NH2_Lyso_125 1 0.000000e+00 1.548620e-06 ; 0.327966 -1.548620e-06 1.540262e-03 1.835875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 974 + C_Lyso_123 C_Lyso_125 1 0.000000e+00 1.313365e-06 ; 0.323493 -1.313365e-06 0.000000e+00 2.427473e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 975 + C_Lyso_123 O_Lyso_125 1 0.000000e+00 4.836382e-07 ; 0.297653 -4.836382e-07 0.000000e+00 2.277697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 955 976 + C_Lyso_123 N_Lyso_126 1 0.000000e+00 1.554254e-06 ; 0.328065 -1.554254e-06 0.000000e+00 1.759920e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 977 + C_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.454392e-05 ; 0.395267 -1.454392e-05 0.000000e+00 3.044022e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 955 978 + C_Lyso_123 CB_Lyso_126 1 0.000000e+00 7.183508e-06 ; 0.372702 -7.183508e-06 0.000000e+00 3.465215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 979 + C_Lyso_123 CD1_Lyso_126 1 0.000000e+00 2.934358e-06 ; 0.345907 -2.934358e-06 0.000000e+00 3.355767e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 981 + C_Lyso_123 NE1_Lyso_126 1 0.000000e+00 2.242121e-06 ; 0.338237 -2.242121e-06 0.000000e+00 3.445632e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 955 983 O_Lyso_123 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 956 O_Lyso_123 CB_Lyso_124 1 0.000000e+00 1.369224e-06 ; 0.324618 -1.369224e-06 1.000000e+00 9.999469e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 959 O_Lyso_123 CG_Lyso_124 1 0.000000e+00 3.192372e-06 ; 0.348345 -3.192372e-06 9.999618e-01 6.371526e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 960 O_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.524056e-06 ; 0.374143 -7.524056e-06 2.769631e-01 1.505566e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 961 O_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.170893e-06 ; 0.348149 -3.170893e-06 5.229797e-02 3.726185e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 962 - O_Lyso_123 NZ_Lyso_124 1 0.000000e+00 7.615930e-07 ; 0.309132 -7.615930e-07 1.018105e-03 9.372815e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 956 963 + O_Lyso_123 NZ_Lyso_124 1 0.000000e+00 7.177144e-07 ; 0.307607 -7.177144e-07 1.018105e-03 9.372815e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 956 963 O_Lyso_123 C_Lyso_124 1 0.000000e+00 6.474314e-07 ; 0.304976 -6.474314e-07 1.000000e+00 9.795378e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 964 O_Lyso_123 O_Lyso_124 1 0.000000e+00 7.748053e-06 ; 0.375059 -7.748053e-06 9.999820e-01 8.632235e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 965 O_Lyso_123 N_Lyso_125 1 0.000000e+00 1.108879e-06 ; 0.318963 -1.108879e-06 1.000000e+00 5.884351e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 966 @@ -52149,10 +59023,21 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- O_Lyso_123 CZ_Lyso_125 1 0.000000e+00 1.127796e-06 ; 0.319413 -1.127796e-06 2.049182e-02 9.862307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 972 O_Lyso_123 NH1_Lyso_125 1 0.000000e+00 1.143724e-06 ; 0.319786 -1.143724e-06 1.428516e-02 9.101010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 973 O_Lyso_123 NH2_Lyso_125 1 0.000000e+00 1.143724e-06 ; 0.319786 -1.143724e-06 1.428516e-02 9.101010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 974 - O_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 976 - O_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 990 - O_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 995 - O_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 996 + O_Lyso_123 C_Lyso_125 1 0.000000e+00 4.241632e-07 ; 0.294416 -4.241632e-07 0.000000e+00 1.673605e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 975 + O_Lyso_123 O_Lyso_125 1 0.000000e+00 6.885219e-06 ; 0.371387 -6.885219e-06 0.000000e+00 7.309895e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 976 + O_Lyso_123 N_Lyso_126 1 0.000000e+00 5.343335e-07 ; 0.300136 -5.343335e-07 0.000000e+00 3.024582e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 977 + O_Lyso_123 CA_Lyso_126 1 0.000000e+00 4.945777e-06 ; 0.361287 -4.945777e-06 0.000000e+00 5.019067e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 956 978 + O_Lyso_123 CB_Lyso_126 1 0.000000e+00 2.397667e-06 ; 0.340133 -2.397667e-06 0.000000e+00 4.978870e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 979 + O_Lyso_123 CD1_Lyso_126 1 0.000000e+00 9.311890e-07 ; 0.314355 -9.311890e-07 0.000000e+00 6.164205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 981 + O_Lyso_123 NE1_Lyso_126 1 0.000000e+00 1.346813e-06 ; 0.324172 -1.346813e-06 0.000000e+00 6.668902e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 956 983 + O_Lyso_123 CE2_Lyso_126 1 0.000000e+00 9.436991e-07 ; 0.314704 -9.436991e-07 0.000000e+00 3.629135e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 984 + O_Lyso_123 CE3_Lyso_126 1 0.000000e+00 8.901488e-07 ; 0.313176 -8.901488e-07 0.000000e+00 2.375772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 985 + O_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 9.017778e-07 ; 0.313515 -9.017778e-07 0.000000e+00 2.604725e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 986 + O_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 9.029099e-07 ; 0.313548 -9.029099e-07 0.000000e+00 2.628160e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 987 + O_Lyso_123 CH2_Lyso_126 1 0.000000e+00 8.728472e-07 ; 0.312664 -8.728472e-07 0.000000e+00 2.071842e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 988 + O_Lyso_123 O_Lyso_126 1 0.000000e+00 3.398059e-06 ; 0.350162 -3.398059e-06 0.000000e+00 3.432727e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 990 + O_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.500412e-06 ; 0.341325 -2.500412e-06 0.000000e+00 1.749062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 956 995 + O_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.500412e-06 ; 0.341325 -2.500412e-06 0.000000e+00 1.749062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 956 996 O_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 998 O_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 1004 O_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 1005 @@ -52205,11 +59090,10 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- N_Lyso_124 CB_Lyso_125 1 1.880080e-03 1.107640e-05 ; 0.424982 7.978001e-02 9.654528e-01 2.079753e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 968 N_Lyso_124 CG_Lyso_125 1 2.138646e-03 1.056397e-05 ; 0.412681 1.082407e-01 9.134805e-01 1.137980e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 969 N_Lyso_124 CD_Lyso_125 1 2.566579e-03 1.699761e-05 ; 0.433350 9.688611e-02 3.711595e-02 5.752890e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 970 - N_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.014376e-06 ; 0.316604 -1.014376e-06 5.095000e-04 2.374450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 957 971 - N_Lyso_124 CZ_Lyso_125 1 0.000000e+00 2.777697e-06 ; 0.344329 -2.777697e-06 5.845000e-06 3.244050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 972 - N_Lyso_124 C_Lyso_125 1 0.000000e+00 1.959709e-06 ; 0.334464 -1.959709e-06 1.196250e-05 4.041608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 975 - N_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.553301e-06 ; 0.328048 -1.553301e-06 1.184572e-03 4.822750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 982 - N_Lyso_124 NE1_Lyso_126 1 0.000000e+00 1.382659e-06 ; 0.324882 -1.382659e-06 3.789675e-04 1.166052e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 957 983 + N_Lyso_124 C_Lyso_125 1 0.000000e+00 8.552533e-07 ; 0.312134 -8.552533e-07 1.196250e-05 4.041608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 975 + N_Lyso_124 O_Lyso_125 1 0.000000e+00 2.320880e-07 ; 0.279987 -2.320880e-07 0.000000e+00 1.922138e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 957 976 + N_Lyso_124 N_Lyso_126 1 0.000000e+00 9.404483e-07 ; 0.314614 -9.404483e-07 0.000000e+00 2.344945e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 957 977 + N_Lyso_124 CA_Lyso_126 1 0.000000e+00 7.779117e-06 ; 0.375184 -7.779117e-06 0.000000e+00 1.718682e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 957 978 N_Lyso_124 CE2_Lyso_126 1 3.086808e-03 1.539042e-05 ; 0.413324 1.547778e-01 2.832066e-02 3.150975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 984 N_Lyso_124 CE3_Lyso_126 1 3.784409e-03 1.811472e-05 ; 0.410524 1.976535e-01 6.462706e-02 3.028400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 985 N_Lyso_124 CZ2_Lyso_126 1 4.822271e-03 2.069136e-05 ; 0.403109 2.809662e-01 3.211116e-01 7.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 986 @@ -52238,15 +59122,27 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CA_Lyso_124 CZ2_Lyso_126 1 8.736724e-04 8.636975e-07 ; 0.315623 2.209406e-01 9.999948e-01 1.424305e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 986 CA_Lyso_124 CZ3_Lyso_126 1 1.261679e-03 1.849205e-06 ; 0.337033 2.152051e-01 9.997434e-01 1.590105e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 987 CA_Lyso_124 CH2_Lyso_126 1 1.007859e-03 1.062823e-06 ; 0.319039 2.389342e-01 9.999823e-01 1.007456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 988 + CA_Lyso_124 C_Lyso_126 1 0.000000e+00 5.721401e-06 ; 0.365700 -5.721401e-06 0.000000e+00 1.636151e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 989 + CA_Lyso_124 O_Lyso_126 1 0.000000e+00 2.338491e-06 ; 0.339426 -2.338491e-06 0.000000e+00 2.274916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 958 990 + CA_Lyso_124 N_Lyso_127 1 0.000000e+00 8.256557e-06 ; 0.377051 -8.256557e-06 0.000000e+00 2.595867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 958 991 + CA_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.580553e-05 ; 0.414613 -2.580553e-05 0.000000e+00 1.109931e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 958 992 + CA_Lyso_124 CB_Lyso_127 1 0.000000e+00 1.457243e-05 ; 0.395331 -1.457243e-05 0.000000e+00 1.005068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 958 993 + CA_Lyso_124 CG_Lyso_127 1 0.000000e+00 4.785948e-06 ; 0.360300 -4.785948e-06 0.000000e+00 5.942237e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 994 + CA_Lyso_124 OD1_Lyso_127 1 0.000000e+00 3.880167e-06 ; 0.354055 -3.880167e-06 0.000000e+00 3.947755e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 958 995 + CA_Lyso_124 OD2_Lyso_127 1 0.000000e+00 3.880167e-06 ; 0.354055 -3.880167e-06 0.000000e+00 3.947755e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 958 996 + CA_Lyso_124 O_Lyso_127 1 0.000000e+00 4.255732e-06 ; 0.356792 -4.255732e-06 0.000000e+00 1.692657e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 958 998 CB_Lyso_124 NZ_Lyso_124 1 0.000000e+00 3.162157e-05 ; 0.421695 -3.162157e-05 9.997910e-01 9.988186e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 959 963 CB_Lyso_124 CA_Lyso_125 1 0.000000e+00 8.846859e-05 ; 0.459444 -8.846859e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 967 CB_Lyso_124 CB_Lyso_125 1 0.000000e+00 2.692675e-04 ; 0.504098 -2.692675e-04 1.097246e-02 5.215008e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 968 CB_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.203616e-05 ; 0.451644 -7.203616e-05 1.878423e-01 1.532218e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 969 CB_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.099052e-05 ; 0.430914 -4.099052e-05 2.341217e-02 2.616410e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 970 - CB_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.272819e-06 ; 0.356911 -4.272819e-06 1.029547e-03 2.977730e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 971 + CB_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.083950e-06 ; 0.355569 -4.083950e-06 1.029547e-03 2.977730e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 971 CB_Lyso_124 CZ_Lyso_125 1 0.000000e+00 6.722528e-06 ; 0.370647 -6.722528e-06 1.991062e-03 2.974358e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 972 - CB_Lyso_124 N_Lyso_126 1 0.000000e+00 5.859375e-06 ; 0.366427 -5.859375e-06 8.222500e-06 7.322670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 977 - CB_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.730844e-05 ; 0.416573 -2.730844e-05 8.532125e-04 1.019967e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 978 + CB_Lyso_124 C_Lyso_125 1 0.000000e+00 6.402063e-06 ; 0.369142 -6.402063e-06 0.000000e+00 5.661525e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 975 + CB_Lyso_124 O_Lyso_125 1 0.000000e+00 1.928732e-06 ; 0.334020 -1.928732e-06 0.000000e+00 2.452378e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 976 + CB_Lyso_124 N_Lyso_126 1 0.000000e+00 2.956638e-06 ; 0.346125 -2.956638e-06 8.222500e-06 7.322670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 977 + CB_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.476040e-05 ; 0.413187 -2.476040e-05 8.532125e-04 1.019967e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 978 + CB_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.067510e-05 ; 0.385210 -1.067510e-05 0.000000e+00 5.004456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 979 CB_Lyso_124 CG_Lyso_126 1 6.338495e-03 6.058402e-05 ; 0.460676 1.657885e-01 3.092763e-01 1.273084e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 980 CB_Lyso_124 CD1_Lyso_126 1 3.703104e-03 2.684925e-05 ; 0.439941 1.276849e-01 6.556925e-01 5.618763e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 981 CB_Lyso_124 CD2_Lyso_126 1 4.259498e-03 2.026700e-05 ; 0.410115 2.238038e-01 9.894063e-01 1.333683e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 982 @@ -52256,14 +59152,31 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CB_Lyso_124 CZ2_Lyso_126 1 6.669414e-04 5.541020e-07 ; 0.306608 2.006899e-01 9.999930e-01 2.102988e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 986 CB_Lyso_124 CZ3_Lyso_126 1 3.133034e-03 1.148545e-05 ; 0.392673 2.136594e-01 9.408862e-01 1.541669e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 987 CB_Lyso_124 CH2_Lyso_126 1 1.319994e-03 1.924756e-06 ; 0.336745 2.263124e-01 9.956030e-01 1.278791e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 988 + CB_Lyso_124 C_Lyso_126 1 0.000000e+00 3.274700e-06 ; 0.349085 -3.274700e-06 0.000000e+00 1.923932e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 989 + CB_Lyso_124 O_Lyso_126 1 0.000000e+00 2.511902e-06 ; 0.341455 -2.511902e-06 0.000000e+00 2.737893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 990 + CB_Lyso_124 N_Lyso_127 1 0.000000e+00 4.073658e-06 ; 0.355494 -4.073658e-06 0.000000e+00 2.923682e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 991 + CB_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.609210e-05 ; 0.398613 -1.609210e-05 0.000000e+00 1.459510e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 992 + CB_Lyso_124 CB_Lyso_127 1 0.000000e+00 1.963540e-05 ; 0.405278 -1.963540e-05 0.000000e+00 9.961415e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 993 + CB_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.989773e-06 ; 0.354878 -3.989773e-06 0.000000e+00 8.149577e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 994 + CB_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.965234e-06 ; 0.334542 -1.965234e-06 0.000000e+00 5.489485e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 959 995 + CB_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.965234e-06 ; 0.334542 -1.965234e-06 0.000000e+00 5.489485e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 959 996 + CB_Lyso_124 O_Lyso_127 1 0.000000e+00 2.067401e-06 ; 0.335958 -2.067401e-06 0.000000e+00 1.704402e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 998 + CB_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.606266e-05 ; 0.398552 -1.606266e-05 0.000000e+00 1.876837e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 1002 + CB_Lyso_124 CD_Lyso_128 1 0.000000e+00 6.424846e-06 ; 0.369251 -6.424846e-06 0.000000e+00 1.582705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 1003 CG_Lyso_124 O_Lyso_124 1 0.000000e+00 3.141266e-05 ; 0.421462 -3.141266e-05 9.999805e-01 9.658661e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 965 CG_Lyso_124 N_Lyso_125 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 6.622155e-01 9.924259e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 966 CG_Lyso_124 CA_Lyso_125 1 0.000000e+00 4.197303e-04 ; 0.523095 -4.197303e-04 7.962237e-03 8.173034e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 967 - CG_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.902746e-05 ; 0.404217 -1.902746e-05 7.164050e-04 6.728396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 969 - CG_Lyso_124 CZ_Lyso_125 1 0.000000e+00 1.088771e-05 ; 0.385844 -1.088771e-05 2.676500e-05 2.953563e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 972 - CG_Lyso_124 NH1_Lyso_125 1 0.000000e+00 3.965719e-06 ; 0.354699 -3.965719e-06 8.654250e-04 1.449107e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 973 - CG_Lyso_124 NH2_Lyso_125 1 0.000000e+00 3.965719e-06 ; 0.354699 -3.965719e-06 8.654250e-04 1.449107e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 974 - CG_Lyso_124 CG_Lyso_126 1 0.000000e+00 6.580945e-06 ; 0.369991 -6.580945e-06 2.428750e-05 9.609235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 980 + CG_Lyso_124 CB_Lyso_125 1 0.000000e+00 1.335281e-05 ; 0.392462 -1.335281e-05 0.000000e+00 1.484219e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 968 + CG_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.737852e-05 ; 0.401175 -1.737852e-05 7.164050e-04 6.728396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 969 + CG_Lyso_124 CD_Lyso_125 1 0.000000e+00 9.387244e-06 ; 0.381105 -9.387244e-06 0.000000e+00 2.100526e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 970 + CG_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.245430e-06 ; 0.356719 -4.245430e-06 0.000000e+00 3.969160e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 971 + CG_Lyso_124 CZ_Lyso_125 1 0.000000e+00 7.028838e-06 ; 0.372026 -7.028838e-06 2.676500e-05 2.953563e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 972 + CG_Lyso_124 C_Lyso_125 1 0.000000e+00 6.229428e-06 ; 0.368302 -6.229428e-06 0.000000e+00 2.463299e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 975 + CG_Lyso_124 O_Lyso_125 1 0.000000e+00 3.302100e-06 ; 0.349327 -3.302100e-06 0.000000e+00 1.729205e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 976 + CG_Lyso_124 N_Lyso_126 1 0.000000e+00 2.829579e-06 ; 0.344861 -2.829579e-06 0.000000e+00 3.688612e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 977 + CG_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.464564e-05 ; 0.413027 -2.464564e-05 0.000000e+00 8.922915e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 978 + CG_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.230353e-05 ; 0.389795 -1.230353e-05 0.000000e+00 4.504298e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 979 + CG_Lyso_124 CG_Lyso_126 1 0.000000e+00 2.628037e-06 ; 0.342744 -2.628037e-06 2.428750e-05 9.609235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 980 CG_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.704138e-06 ; 0.359782 -4.704138e-06 4.184655e-03 4.105959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 981 CG_Lyso_124 CD2_Lyso_126 1 7.119192e-03 6.715787e-05 ; 0.459668 1.886707e-01 3.170563e-01 8.402730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 982 CG_Lyso_124 NE1_Lyso_126 1 3.184499e-03 1.878210e-05 ; 0.425060 1.349827e-01 5.439671e-01 4.050661e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 960 983 @@ -52272,10 +59185,34 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_124 CZ2_Lyso_126 1 9.285091e-04 9.968150e-07 ; 0.319991 2.162210e-01 9.999875e-01 1.559703e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 986 CG_Lyso_124 CZ3_Lyso_126 1 4.053022e-03 1.881806e-05 ; 0.408444 2.182344e-01 8.648774e-01 1.297704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 987 CG_Lyso_124 CH2_Lyso_126 1 1.284742e-03 1.708544e-06 ; 0.331616 2.415159e-01 9.944412e-01 9.533182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 988 + CG_Lyso_124 C_Lyso_126 1 0.000000e+00 3.114044e-06 ; 0.347625 -3.114044e-06 0.000000e+00 9.923283e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 989 + CG_Lyso_124 O_Lyso_126 1 0.000000e+00 3.437415e-06 ; 0.350498 -3.437415e-06 0.000000e+00 1.560832e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 990 + CG_Lyso_124 N_Lyso_127 1 0.000000e+00 3.712116e-06 ; 0.352751 -3.712116e-06 0.000000e+00 1.536320e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 991 + CG_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.722456e-05 ; 0.400878 -1.722456e-05 0.000000e+00 1.013351e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 992 + CG_Lyso_124 CB_Lyso_127 1 0.000000e+00 9.717107e-06 ; 0.382204 -9.717107e-06 0.000000e+00 7.910842e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 993 + CG_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.776549e-06 ; 0.344317 -2.776549e-06 0.000000e+00 6.605022e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 994 + CG_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.922973e-06 ; 0.333937 -1.922973e-06 0.000000e+00 4.633805e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 960 995 + CG_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.922973e-06 ; 0.333937 -1.922973e-06 0.000000e+00 4.633805e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 960 996 + CG_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.637490e-05 ; 0.399192 -1.637490e-05 0.000000e+00 2.142352e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 1002 + CG_Lyso_124 CD_Lyso_128 1 0.000000e+00 6.520305e-06 ; 0.369705 -6.520305e-06 0.000000e+00 1.746715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 1003 CD_Lyso_124 C_Lyso_124 1 0.000000e+00 6.907158e-05 ; 0.450065 -6.907158e-05 9.656515e-01 9.940975e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 964 CD_Lyso_124 O_Lyso_124 1 0.000000e+00 2.192137e-05 ; 0.409015 -2.192137e-05 9.235997e-03 2.733975e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 961 965 - CD_Lyso_124 NH1_Lyso_125 1 0.000000e+00 4.302107e-06 ; 0.357114 -4.302107e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 973 - CD_Lyso_124 NH2_Lyso_125 1 0.000000e+00 4.302107e-06 ; 0.357114 -4.302107e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 974 + CD_Lyso_124 N_Lyso_125 1 0.000000e+00 5.224963e-06 ; 0.362945 -5.224963e-06 0.000000e+00 3.280720e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 966 + CD_Lyso_124 CA_Lyso_125 1 0.000000e+00 2.954541e-05 ; 0.419315 -2.954541e-05 0.000000e+00 2.735865e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 967 + CD_Lyso_124 CB_Lyso_125 1 0.000000e+00 8.383194e-06 ; 0.377529 -8.383194e-06 0.000000e+00 2.415806e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 968 + CD_Lyso_124 CG_Lyso_125 1 0.000000e+00 9.841503e-06 ; 0.382609 -9.841503e-06 0.000000e+00 2.689201e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 969 + CD_Lyso_124 CD_Lyso_125 1 0.000000e+00 6.279391e-06 ; 0.368547 -6.279391e-06 0.000000e+00 8.166672e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 970 + CD_Lyso_124 NE_Lyso_125 1 0.000000e+00 3.953668e-06 ; 0.354609 -3.953668e-06 0.000000e+00 2.361487e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 971 + CD_Lyso_124 CZ_Lyso_125 1 0.000000e+00 6.937062e-06 ; 0.371619 -6.937062e-06 0.000000e+00 2.686435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 972 + CD_Lyso_124 NH1_Lyso_125 1 0.000000e+00 3.886782e-06 ; 0.354105 -3.886782e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 973 + CD_Lyso_124 NH2_Lyso_125 1 0.000000e+00 3.886782e-06 ; 0.354105 -3.886782e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 974 + CD_Lyso_124 C_Lyso_125 1 0.000000e+00 3.871757e-06 ; 0.353991 -3.871757e-06 0.000000e+00 3.803122e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 975 + CD_Lyso_124 O_Lyso_125 1 0.000000e+00 1.843885e-06 ; 0.332770 -1.843885e-06 0.000000e+00 5.692600e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 961 976 + CD_Lyso_124 N_Lyso_126 1 0.000000e+00 1.193813e-06 ; 0.320931 -1.193813e-06 0.000000e+00 6.155285e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 977 + CD_Lyso_124 CA_Lyso_126 1 0.000000e+00 1.815294e-05 ; 0.402636 -1.815294e-05 0.000000e+00 2.996916e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 978 + CD_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.059357e-05 ; 0.384964 -1.059357e-05 0.000000e+00 2.713326e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 979 + CD_Lyso_124 CG_Lyso_126 1 0.000000e+00 1.980457e-06 ; 0.334758 -1.980457e-06 0.000000e+00 5.880735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 980 + CD_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.815368e-06 ; 0.360484 -4.815368e-06 0.000000e+00 2.716657e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 981 CD_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.220833e-06 ; 0.321530 -1.220833e-06 4.735070e-03 7.125810e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 982 CD_Lyso_124 NE1_Lyso_126 1 2.631269e-03 1.867974e-05 ; 0.438397 9.266161e-02 2.176328e-01 3.658928e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 961 983 CD_Lyso_124 CE2_Lyso_126 1 4.822040e-03 3.098944e-05 ; 0.431185 1.875806e-01 7.286381e-01 1.971997e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 984 @@ -52283,18 +59220,100 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CD_Lyso_124 CZ2_Lyso_126 1 1.434673e-03 2.566511e-06 ; 0.348416 2.004946e-01 9.920053e-01 2.094048e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 986 CD_Lyso_124 CZ3_Lyso_126 1 1.807717e-03 7.678491e-06 ; 0.402431 1.063959e-01 1.319274e-01 1.702894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 987 CD_Lyso_124 CH2_Lyso_126 1 1.738971e-03 3.489899e-06 ; 0.355157 2.166265e-01 9.214738e-01 1.426071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 988 + CD_Lyso_124 C_Lyso_126 1 0.000000e+00 2.066432e-06 ; 0.335945 -2.066432e-06 0.000000e+00 5.798172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 989 + CD_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.125005e-05 ; 0.407956 -2.125005e-05 0.000000e+00 1.104581e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 992 + CD_Lyso_124 CB_Lyso_127 1 0.000000e+00 2.197385e-05 ; 0.409096 -2.197385e-05 0.000000e+00 8.108235e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 993 + CD_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.820830e-06 ; 0.353601 -3.820830e-06 0.000000e+00 8.585055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 994 + CD_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.965267e-06 ; 0.334543 -1.965267e-06 0.000000e+00 6.942207e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 995 + CD_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.965267e-06 ; 0.334543 -1.965267e-06 0.000000e+00 6.942207e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 996 + CD_Lyso_124 CA_Lyso_128 1 0.000000e+00 3.447764e-05 ; 0.424745 -3.447764e-05 0.000000e+00 2.492055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 1000 + CD_Lyso_124 CB_Lyso_128 1 0.000000e+00 1.715477e-05 ; 0.400743 -1.715477e-05 0.000000e+00 2.981380e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 1001 + CD_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.849513e-05 ; 0.403263 -1.849513e-05 0.000000e+00 5.261350e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 1002 + CD_Lyso_124 CD_Lyso_128 1 0.000000e+00 7.494928e-06 ; 0.374022 -7.494928e-06 0.000000e+00 4.780035e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 1003 + CD_Lyso_124 OE1_Lyso_128 1 0.000000e+00 1.811947e-06 ; 0.332286 -1.811947e-06 0.000000e+00 2.968900e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 1004 + CD_Lyso_124 OE2_Lyso_128 1 0.000000e+00 1.811947e-06 ; 0.332286 -1.811947e-06 0.000000e+00 2.968900e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 1005 + CD_Lyso_124 CB_Lyso_129 1 0.000000e+00 1.159192e-05 ; 0.387864 -1.159192e-05 0.000000e+00 1.501120e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 961 1010 CE_Lyso_124 C_Lyso_124 1 0.000000e+00 9.254322e-05 ; 0.461171 -9.254322e-05 1.120762e-02 3.454375e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 964 - CE_Lyso_124 O_Lyso_124 1 0.000000e+00 2.010224e-06 ; 0.335174 -2.010224e-06 6.293300e-04 5.441244e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 965 - CE_Lyso_124 CD1_Lyso_126 1 0.000000e+00 8.111233e-06 ; 0.376493 -8.111233e-06 1.106350e-04 2.768158e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 981 + CE_Lyso_124 O_Lyso_124 1 0.000000e+00 1.755018e-06 ; 0.331403 -1.755018e-06 6.293300e-04 5.441244e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 965 + CE_Lyso_124 N_Lyso_125 1 0.000000e+00 2.586117e-06 ; 0.342285 -2.586117e-06 0.000000e+00 6.187550e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 966 + CE_Lyso_124 CA_Lyso_125 1 0.000000e+00 2.261868e-05 ; 0.410083 -2.261868e-05 0.000000e+00 8.118262e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 967 + CE_Lyso_124 CB_Lyso_125 1 0.000000e+00 6.938604e-06 ; 0.371626 -6.938604e-06 0.000000e+00 1.077534e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 968 + CE_Lyso_124 CG_Lyso_125 1 0.000000e+00 9.653024e-06 ; 0.381993 -9.653024e-06 0.000000e+00 1.729320e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 969 + CE_Lyso_124 CD_Lyso_125 1 0.000000e+00 7.508588e-06 ; 0.374079 -7.508588e-06 0.000000e+00 8.304820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 970 + CE_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.136782e-06 ; 0.355950 -4.136782e-06 0.000000e+00 3.271300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 971 + CE_Lyso_124 CZ_Lyso_125 1 0.000000e+00 7.367946e-06 ; 0.373490 -7.367946e-06 0.000000e+00 4.192450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 972 + CE_Lyso_124 NH1_Lyso_125 1 0.000000e+00 4.031875e-06 ; 0.355189 -4.031875e-06 0.000000e+00 2.714155e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 973 + CE_Lyso_124 NH2_Lyso_125 1 0.000000e+00 4.031875e-06 ; 0.355189 -4.031875e-06 0.000000e+00 2.714155e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 974 + CE_Lyso_124 C_Lyso_125 1 0.000000e+00 3.307982e-06 ; 0.349379 -3.307982e-06 0.000000e+00 2.066343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 975 + CE_Lyso_124 O_Lyso_125 1 0.000000e+00 2.279750e-06 ; 0.338707 -2.279750e-06 0.000000e+00 4.268996e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 976 + CE_Lyso_124 N_Lyso_126 1 0.000000e+00 4.221345e-06 ; 0.356550 -4.221345e-06 0.000000e+00 3.802617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 977 + CE_Lyso_124 CA_Lyso_126 1 0.000000e+00 1.971478e-05 ; 0.405415 -1.971478e-05 0.000000e+00 3.029011e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 978 + CE_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.642618e-05 ; 0.399296 -1.642618e-05 0.000000e+00 2.763005e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 979 + CE_Lyso_124 CG_Lyso_126 1 0.000000e+00 2.958471e-06 ; 0.346143 -2.958471e-06 0.000000e+00 9.265117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 980 + CE_Lyso_124 CD1_Lyso_126 1 0.000000e+00 5.626270e-06 ; 0.365190 -5.626270e-06 1.106350e-04 2.768158e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 981 + CE_Lyso_124 CD2_Lyso_126 1 0.000000e+00 3.900551e-06 ; 0.354210 -3.900551e-06 0.000000e+00 9.491000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 982 CE_Lyso_124 NE1_Lyso_126 1 0.000000e+00 4.000879e-05 ; 0.430044 -4.000879e-05 1.955793e-02 3.369997e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 962 983 CE_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.537199e-05 ; 0.397095 -1.537199e-05 4.407174e-02 1.993024e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 984 + CE_Lyso_124 CE3_Lyso_126 1 0.000000e+00 9.172057e-06 ; 0.380369 -9.172057e-06 0.000000e+00 2.055892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 985 CE_Lyso_124 CZ2_Lyso_126 1 2.461225e-03 8.285827e-06 ; 0.387136 1.827708e-01 7.177545e-01 2.130912e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 986 CE_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 5.632177e-05 ; 0.442476 -5.632177e-05 1.453587e-02 1.911650e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 987 CE_Lyso_124 CH2_Lyso_126 1 3.524315e-03 1.660287e-05 ; 0.409435 1.870279e-01 5.217507e-01 1.427172e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 988 - NZ_Lyso_124 CE2_Lyso_126 1 0.000000e+00 2.192293e-06 ; 0.337604 -2.192293e-06 5.775900e-04 1.165919e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 984 + CE_Lyso_124 C_Lyso_126 1 0.000000e+00 7.630539e-06 ; 0.374581 -7.630539e-06 0.000000e+00 5.498765e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 989 + CE_Lyso_124 O_Lyso_126 1 0.000000e+00 4.113845e-06 ; 0.355785 -4.113845e-06 0.000000e+00 1.003121e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 990 + CE_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.433059e-05 ; 0.412584 -2.433059e-05 0.000000e+00 1.101769e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 992 + CE_Lyso_124 CB_Lyso_127 1 0.000000e+00 2.141833e-05 ; 0.408224 -2.141833e-05 0.000000e+00 8.214300e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 993 + CE_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.866112e-06 ; 0.353948 -3.866112e-06 0.000000e+00 9.662930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 994 + CE_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.998447e-06 ; 0.335010 -1.998447e-06 0.000000e+00 7.150252e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 995 + CE_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.998447e-06 ; 0.335010 -1.998447e-06 0.000000e+00 7.150252e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 996 + CE_Lyso_124 C_Lyso_127 1 0.000000e+00 6.353125e-06 ; 0.368906 -6.353125e-06 0.000000e+00 1.469692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 997 + CE_Lyso_124 CA_Lyso_128 1 0.000000e+00 3.615218e-05 ; 0.426427 -3.615218e-05 0.000000e+00 3.516542e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 1000 + CE_Lyso_124 CB_Lyso_128 1 0.000000e+00 1.785588e-05 ; 0.402082 -1.785588e-05 0.000000e+00 4.012825e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 1001 + CE_Lyso_124 CG_Lyso_128 1 0.000000e+00 9.012568e-06 ; 0.379814 -9.012568e-06 0.000000e+00 6.668747e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 1002 + CE_Lyso_124 CD_Lyso_128 1 0.000000e+00 3.179845e-06 ; 0.348231 -3.179845e-06 0.000000e+00 5.995147e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 1003 + CE_Lyso_124 OE1_Lyso_128 1 0.000000e+00 1.869820e-06 ; 0.333158 -1.869820e-06 0.000000e+00 3.744350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 1004 + CE_Lyso_124 OE2_Lyso_128 1 0.000000e+00 1.869820e-06 ; 0.333158 -1.869820e-06 0.000000e+00 3.744350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 1005 + CE_Lyso_124 CA_Lyso_129 1 0.000000e+00 3.266776e-05 ; 0.422841 -3.266776e-05 0.000000e+00 1.717562e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 1009 + CE_Lyso_124 CB_Lyso_129 1 0.000000e+00 1.212949e-05 ; 0.389332 -1.212949e-05 0.000000e+00 2.037075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 962 1010 + NZ_Lyso_124 C_Lyso_124 1 0.000000e+00 1.573442e-06 ; 0.328401 -1.573442e-06 0.000000e+00 3.308718e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 964 + NZ_Lyso_124 O_Lyso_124 1 0.000000e+00 8.415766e-07 ; 0.311715 -8.415766e-07 0.000000e+00 1.560777e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 965 + NZ_Lyso_124 N_Lyso_125 1 0.000000e+00 8.295674e-07 ; 0.311342 -8.295674e-07 0.000000e+00 1.330639e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 966 + NZ_Lyso_124 CA_Lyso_125 1 0.000000e+00 7.995919e-06 ; 0.376044 -7.995919e-06 0.000000e+00 2.793857e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 967 + NZ_Lyso_124 CB_Lyso_125 1 0.000000e+00 4.781761e-06 ; 0.360274 -4.781761e-06 0.000000e+00 6.381865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 968 + NZ_Lyso_124 CG_Lyso_125 1 0.000000e+00 6.283958e-06 ; 0.368570 -6.283958e-06 0.000000e+00 7.880482e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 969 + NZ_Lyso_124 CD_Lyso_125 1 0.000000e+00 7.479856e-06 ; 0.373959 -7.479856e-06 0.000000e+00 4.723140e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 970 + NZ_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.643756e-06 ; 0.329599 -1.643756e-06 0.000000e+00 2.603492e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 971 + NZ_Lyso_124 CZ_Lyso_125 1 0.000000e+00 2.866959e-06 ; 0.345238 -2.866959e-06 0.000000e+00 2.841545e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 972 + NZ_Lyso_124 NH1_Lyso_125 1 0.000000e+00 1.532265e-06 ; 0.327676 -1.532265e-06 0.000000e+00 1.604752e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 973 + NZ_Lyso_124 NH2_Lyso_125 1 0.000000e+00 1.532265e-06 ; 0.327676 -1.532265e-06 0.000000e+00 1.604752e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 974 + NZ_Lyso_124 C_Lyso_125 1 0.000000e+00 1.399740e-06 ; 0.325215 -1.399740e-06 0.000000e+00 1.526283e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 975 + NZ_Lyso_124 O_Lyso_125 1 0.000000e+00 2.481684e-06 ; 0.341111 -2.481684e-06 0.000000e+00 2.675737e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 976 + NZ_Lyso_124 N_Lyso_126 1 0.000000e+00 1.647524e-06 ; 0.329662 -1.647524e-06 0.000000e+00 2.646410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 977 + NZ_Lyso_124 CA_Lyso_126 1 0.000000e+00 9.895663e-06 ; 0.382784 -9.895663e-06 0.000000e+00 2.053890e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 978 + NZ_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.329999e-05 ; 0.392333 -1.329999e-05 0.000000e+00 1.723064e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 979 + NZ_Lyso_124 CG_Lyso_126 1 0.000000e+00 1.451629e-06 ; 0.326203 -1.451629e-06 0.000000e+00 7.483500e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 980 + NZ_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.446218e-06 ; 0.358096 -4.446218e-06 0.000000e+00 1.655609e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 981 + NZ_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.308308e-06 ; 0.323389 -1.308308e-06 0.000000e+00 6.640862e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 982 + NZ_Lyso_124 NE1_Lyso_126 1 0.000000e+00 4.913969e-06 ; 0.361093 -4.913969e-06 0.000000e+00 1.880055e-02 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 963 983 + NZ_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.829378e-06 ; 0.332551 -1.829378e-06 5.775900e-04 1.165919e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 984 + NZ_Lyso_124 CE3_Lyso_126 1 0.000000e+00 6.761890e-06 ; 0.370828 -6.761890e-06 0.000000e+00 1.453653e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 985 NZ_Lyso_124 CZ2_Lyso_126 1 1.753125e-03 5.640462e-06 ; 0.384223 1.362232e-01 1.907534e-01 1.386943e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 986 NZ_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 3.821536e-05 ; 0.428404 -3.821536e-05 9.151045e-03 1.433744e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 987 NZ_Lyso_124 CH2_Lyso_126 1 1.445835e-03 3.407235e-06 ; 0.364794 1.533823e-01 1.983928e-01 1.036846e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 988 + NZ_Lyso_124 C_Lyso_126 1 0.000000e+00 2.845179e-06 ; 0.345019 -2.845179e-06 0.000000e+00 2.689850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 989 + NZ_Lyso_124 O_Lyso_126 1 0.000000e+00 9.846711e-07 ; 0.315821 -9.846711e-07 0.000000e+00 5.036822e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 990 + NZ_Lyso_124 CA_Lyso_127 1 0.000000e+00 8.003960e-06 ; 0.376076 -8.003960e-06 0.000000e+00 6.500625e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 992 + NZ_Lyso_124 CB_Lyso_127 1 0.000000e+00 7.624993e-06 ; 0.374559 -7.624993e-06 0.000000e+00 5.487425e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 993 + NZ_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.244086e-06 ; 0.338262 -2.244086e-06 0.000000e+00 6.930080e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 994 + NZ_Lyso_124 OD1_Lyso_127 1 0.000000e+00 8.049519e-07 ; 0.310561 -8.049519e-07 0.000000e+00 5.439795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 995 + NZ_Lyso_124 OD2_Lyso_127 1 0.000000e+00 8.049519e-07 ; 0.310561 -8.049519e-07 0.000000e+00 5.439795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 996 + NZ_Lyso_124 CA_Lyso_128 1 0.000000e+00 1.420787e-05 ; 0.394497 -1.420787e-05 0.000000e+00 2.580645e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 1000 + NZ_Lyso_124 CB_Lyso_128 1 0.000000e+00 7.144761e-06 ; 0.372534 -7.144761e-06 0.000000e+00 3.340717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 1001 + NZ_Lyso_124 CG_Lyso_128 1 0.000000e+00 7.550949e-06 ; 0.374254 -7.550949e-06 0.000000e+00 5.083205e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 1002 + NZ_Lyso_124 CD_Lyso_128 1 0.000000e+00 3.080565e-06 ; 0.347312 -3.080565e-06 0.000000e+00 4.866622e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 1003 + NZ_Lyso_124 OE1_Lyso_128 1 0.000000e+00 7.457298e-07 ; 0.308590 -7.457298e-07 0.000000e+00 3.048520e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 1004 + NZ_Lyso_124 OE2_Lyso_128 1 0.000000e+00 7.457298e-07 ; 0.308590 -7.457298e-07 0.000000e+00 3.048520e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 1005 + NZ_Lyso_124 CA_Lyso_129 1 0.000000e+00 1.336334e-05 ; 0.392488 -1.336334e-05 0.000000e+00 1.689622e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 1009 + NZ_Lyso_124 CB_Lyso_129 1 0.000000e+00 4.969011e-06 ; 0.361429 -4.969011e-06 0.000000e+00 2.023250e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 963 1010 C_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.294862e-06 ; 0.373180 -7.294862e-06 9.999999e-01 9.996273e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 969 C_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.942971e-06 ; 0.361270 -4.942971e-06 6.101936e-01 4.117388e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 970 C_Lyso_124 NE_Lyso_125 1 0.000000e+00 3.090440e-07 ; 0.286749 -3.090440e-07 1.631389e-02 1.955127e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 964 971 @@ -52314,6 +59333,14 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- C_Lyso_124 CZ2_Lyso_126 1 2.676063e-03 6.728050e-06 ; 0.368750 2.660991e-01 9.894066e-01 5.910065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 986 C_Lyso_124 CZ3_Lyso_126 1 2.488242e-03 6.996654e-06 ; 0.375693 2.212253e-01 8.699209e-01 1.232270e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 987 C_Lyso_124 CH2_Lyso_126 1 3.703107e-03 1.241770e-05 ; 0.386883 2.760777e-01 8.730953e-01 4.304157e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 988 + C_Lyso_124 C_Lyso_126 1 0.000000e+00 1.275896e-06 ; 0.322714 -1.275896e-06 0.000000e+00 2.229402e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 989 + C_Lyso_124 O_Lyso_126 1 0.000000e+00 4.724755e-07 ; 0.297074 -4.724755e-07 0.000000e+00 1.893732e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 964 990 + C_Lyso_124 N_Lyso_127 1 0.000000e+00 1.701405e-06 ; 0.330548 -1.701405e-06 0.000000e+00 3.332170e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 964 991 + C_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.559438e-05 ; 0.397570 -1.559438e-05 0.000000e+00 5.153850e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 964 992 + C_Lyso_124 CB_Lyso_127 1 0.000000e+00 7.493257e-06 ; 0.374015 -7.493257e-06 0.000000e+00 4.771790e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 993 + C_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.744218e-06 ; 0.343981 -2.744218e-06 0.000000e+00 2.079150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 994 + C_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.975649e-07 ; 0.306878 -6.975649e-07 0.000000e+00 1.897465e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 964 995 + C_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.975649e-07 ; 0.306878 -6.975649e-07 0.000000e+00 1.897465e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 964 996 O_Lyso_124 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 965 O_Lyso_124 CB_Lyso_125 1 0.000000e+00 3.194530e-05 ; 0.422053 -3.194530e-05 1.000000e+00 9.999523e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 968 O_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.622428e-05 ; 0.398884 -1.622428e-05 9.647786e-01 6.402849e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 969 @@ -52334,10 +59361,15 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- O_Lyso_124 CZ2_Lyso_126 1 1.492923e-03 3.046654e-06 ; 0.356148 1.828908e-01 7.280786e-01 2.156575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 986 O_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.410493e-02 2.725791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 987 O_Lyso_124 CH2_Lyso_126 1 1.221395e-03 3.824224e-06 ; 0.382485 9.752349e-02 1.060908e-01 1.624339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 988 - O_Lyso_124 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 990 - O_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.513208e-06 ; 0.369672 -6.513208e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 995 - O_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.513208e-06 ; 0.369672 -6.513208e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 996 - O_Lyso_124 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 998 + O_Lyso_124 C_Lyso_126 1 0.000000e+00 4.226810e-07 ; 0.294330 -4.226810e-07 0.000000e+00 1.612376e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 989 + O_Lyso_124 O_Lyso_126 1 0.000000e+00 8.548358e-06 ; 0.378144 -8.548358e-06 0.000000e+00 6.180497e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 965 990 + O_Lyso_124 N_Lyso_127 1 0.000000e+00 5.787019e-07 ; 0.302137 -5.787019e-07 0.000000e+00 5.537825e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 965 991 + O_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.296221e-06 ; 0.338910 -2.296221e-06 0.000000e+00 7.871155e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 965 992 + O_Lyso_124 CB_Lyso_127 1 0.000000e+00 5.915243e-06 ; 0.366717 -5.915243e-06 0.000000e+00 5.910812e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 993 + O_Lyso_124 CG_Lyso_127 1 0.000000e+00 9.849556e-07 ; 0.315829 -9.849556e-07 0.000000e+00 5.029912e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 994 + O_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.508773e-06 ; 0.369651 -6.508773e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 995 + O_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.508773e-06 ; 0.369651 -6.508773e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 996 + O_Lyso_124 O_Lyso_127 1 0.000000e+00 3.512817e-06 ; 0.351133 -3.512817e-06 0.000000e+00 4.408892e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 965 998 O_Lyso_124 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 965 1004 O_Lyso_124 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 965 1005 O_Lyso_124 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 1007 @@ -52396,7 +59428,11 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- N_Lyso_125 CZ2_Lyso_126 1 2.999622e-03 1.500977e-05 ; 0.413572 1.498646e-01 2.576580e-02 2.622250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 986 N_Lyso_125 CZ3_Lyso_126 1 3.521327e-03 1.321197e-05 ; 0.394194 2.346309e-01 2.690002e-01 2.944075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 987 N_Lyso_125 CH2_Lyso_126 1 3.023752e-03 1.461886e-05 ; 0.411208 1.563576e-01 2.919480e-02 1.447200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 988 - N_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.178827e-06 ; 0.348221 -3.178827e-06 5.094300e-04 4.007250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 966 1010 + N_Lyso_125 C_Lyso_126 1 0.000000e+00 8.349166e-07 ; 0.311509 -8.349166e-07 0.000000e+00 3.688150e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 989 + N_Lyso_125 O_Lyso_126 1 0.000000e+00 2.136824e-07 ; 0.278066 -2.136824e-07 0.000000e+00 1.531815e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 966 990 + N_Lyso_125 N_Lyso_127 1 0.000000e+00 1.023629e-06 ; 0.316844 -1.023629e-06 0.000000e+00 4.366687e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 966 991 + N_Lyso_125 CA_Lyso_127 1 0.000000e+00 8.292802e-06 ; 0.377188 -8.292802e-06 0.000000e+00 2.678415e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 966 992 + N_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.728156e-06 ; 0.352878 -3.728156e-06 0.000000e+00 1.580810e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 966 993 CA_Lyso_125 NE_Lyso_125 1 0.000000e+00 3.514576e-06 ; 0.351147 -3.514576e-06 1.000000e+00 9.995741e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 971 CA_Lyso_125 CZ_Lyso_125 1 0.000000e+00 4.085736e-06 ; 0.355582 -4.085736e-06 4.619737e-01 5.169935e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 967 972 CA_Lyso_125 NH1_Lyso_125 1 0.000000e+00 3.127806e-06 ; 0.347752 -3.127806e-06 2.629866e-02 1.762415e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 973 @@ -52420,6 +59456,7 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CA_Lyso_125 OD1_Lyso_127 1 8.815539e-04 1.758837e-06 ; 0.354810 1.104618e-01 2.381595e-01 2.842769e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 967 995 CA_Lyso_125 OD2_Lyso_127 1 8.815539e-04 1.758837e-06 ; 0.354810 1.104618e-01 2.381595e-01 2.842769e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 967 996 CA_Lyso_125 C_Lyso_127 1 0.000000e+00 1.889022e-05 ; 0.403974 -1.889022e-05 5.743157e-02 1.824710e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 967 997 + CA_Lyso_125 O_Lyso_127 1 0.000000e+00 2.406942e-06 ; 0.340243 -2.406942e-06 0.000000e+00 3.141462e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 967 998 CA_Lyso_125 N_Lyso_128 1 9.796334e-03 7.667724e-05 ; 0.445588 3.128965e-01 9.538816e-01 2.315407e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 999 CA_Lyso_125 CA_Lyso_128 1 1.466105e-02 2.111789e-04 ; 0.493266 2.544601e-01 9.999829e-01 7.472677e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 967 1000 CA_Lyso_125 CB_Lyso_128 1 7.859109e-03 5.783775e-05 ; 0.441035 2.669779e-01 9.990614e-01 5.867670e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 967 1001 @@ -52435,16 +59472,26 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CB_Lyso_125 NH1_Lyso_125 1 0.000000e+00 5.191709e-06 ; 0.362751 -5.191709e-06 5.336331e-01 3.511750e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 973 CB_Lyso_125 NH2_Lyso_125 1 0.000000e+00 5.191709e-06 ; 0.362751 -5.191709e-06 5.336331e-01 3.511750e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 974 CB_Lyso_125 CA_Lyso_126 1 0.000000e+00 9.120839e-05 ; 0.460613 -9.120839e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 978 - CB_Lyso_125 CB_Lyso_126 1 0.000000e+00 2.328126e-05 ; 0.411071 -2.328126e-05 5.065750e-05 5.401183e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 979 - CB_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.271968e-05 ; 0.390877 -1.271968e-05 4.937500e-06 2.780864e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 985 + CB_Lyso_125 CB_Lyso_126 1 0.000000e+00 1.538087e-05 ; 0.397114 -1.538087e-05 5.065750e-05 5.401183e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 979 + CB_Lyso_125 CG_Lyso_126 1 0.000000e+00 4.468798e-06 ; 0.358247 -4.468798e-06 0.000000e+00 6.224140e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 980 + CB_Lyso_125 CD1_Lyso_126 1 0.000000e+00 7.233095e-06 ; 0.372915 -7.233095e-06 0.000000e+00 7.555687e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 981 + CB_Lyso_125 CD2_Lyso_126 1 0.000000e+00 4.245682e-06 ; 0.356721 -4.245682e-06 0.000000e+00 2.754647e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 982 + CB_Lyso_125 NE1_Lyso_126 1 0.000000e+00 3.051061e-06 ; 0.347033 -3.051061e-06 0.000000e+00 2.592960e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 968 983 + CB_Lyso_125 CE2_Lyso_126 1 0.000000e+00 3.543865e-06 ; 0.351390 -3.543865e-06 0.000000e+00 1.446886e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 984 + CB_Lyso_125 CE3_Lyso_126 1 0.000000e+00 7.224449e-06 ; 0.372878 -7.224449e-06 4.937500e-06 2.780864e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 985 + CB_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.188479e-06 ; 0.372723 -7.188479e-06 0.000000e+00 3.483055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 986 + CB_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.830624e-06 ; 0.360579 -4.830624e-06 0.000000e+00 1.062454e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 987 + CB_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.135586e-06 ; 0.372494 -7.135586e-06 0.000000e+00 3.297865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 988 CB_Lyso_125 C_Lyso_126 1 0.000000e+00 8.405778e-05 ; 0.457490 -8.405778e-05 4.058652e-02 6.004537e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 989 + CB_Lyso_125 O_Lyso_126 1 0.000000e+00 1.968021e-06 ; 0.334582 -1.968021e-06 0.000000e+00 2.588738e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 968 990 CB_Lyso_125 N_Lyso_127 1 0.000000e+00 5.102389e-05 ; 0.438848 -5.102389e-05 7.776235e-03 1.051938e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 991 CB_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.643655e-04 ; 0.483783 -1.643655e-04 7.560162e-02 1.393293e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 992 - CB_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.247309e-05 ; 0.390239 -1.247309e-05 1.200445e-03 6.347126e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 993 + CB_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.204227e-05 ; 0.389098 -1.204227e-05 1.200445e-03 6.347126e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 993 CB_Lyso_125 CG_Lyso_127 1 0.000000e+00 3.125440e-05 ; 0.421285 -3.125440e-05 2.973510e-02 3.839590e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 994 CB_Lyso_125 OD1_Lyso_127 1 6.320880e-04 1.288760e-06 ; 0.356095 7.750382e-02 1.216817e-01 2.738596e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 968 995 CB_Lyso_125 OD2_Lyso_127 1 6.320880e-04 1.288760e-06 ; 0.356095 7.750382e-02 1.216817e-01 2.738596e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 968 996 - CB_Lyso_125 C_Lyso_127 1 0.000000e+00 4.702928e-06 ; 0.359775 -4.702928e-06 3.078150e-04 2.088701e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 997 + CB_Lyso_125 C_Lyso_127 1 0.000000e+00 3.208611e-06 ; 0.348492 -3.208611e-06 3.078150e-04 2.088701e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 997 + CB_Lyso_125 O_Lyso_127 1 0.000000e+00 1.937249e-06 ; 0.334143 -1.937249e-06 0.000000e+00 3.490298e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 968 998 CB_Lyso_125 N_Lyso_128 1 7.550968e-03 4.878710e-05 ; 0.431569 2.921731e-01 5.339102e-01 1.931015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 999 CB_Lyso_125 CA_Lyso_128 1 9.217770e-03 8.380280e-05 ; 0.456848 2.534738e-01 9.993749e-01 7.611225e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 1000 CB_Lyso_125 CB_Lyso_128 1 2.742661e-03 6.890093e-06 ; 0.368702 2.729350e-01 9.998991e-01 5.236562e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 1001 @@ -52461,14 +59508,26 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_125 O_Lyso_125 1 0.000000e+00 1.068698e-05 ; 0.385246 -1.068698e-05 9.999316e-01 9.638206e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 976 CG_Lyso_125 N_Lyso_126 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.071223e-01 9.933961e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 977 CG_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.704971e-04 ; 0.517685 -3.704971e-04 5.140262e-02 8.320739e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 978 - CG_Lyso_125 C_Lyso_126 1 0.000000e+00 8.890602e-06 ; 0.379383 -8.890602e-06 1.171425e-04 2.770746e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 989 + CG_Lyso_125 CB_Lyso_126 1 0.000000e+00 1.359966e-05 ; 0.393062 -1.359966e-05 0.000000e+00 1.571511e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 979 + CG_Lyso_125 CG_Lyso_126 1 0.000000e+00 4.101316e-06 ; 0.355694 -4.101316e-06 0.000000e+00 2.673508e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 980 + CG_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.060284e-05 ; 0.384992 -1.060284e-05 0.000000e+00 3.951937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 981 + CG_Lyso_125 CD2_Lyso_126 1 0.000000e+00 4.010402e-06 ; 0.355030 -4.010402e-06 0.000000e+00 1.487532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 982 + CG_Lyso_125 NE1_Lyso_126 1 0.000000e+00 3.731395e-06 ; 0.352903 -3.731395e-06 0.000000e+00 1.920099e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 969 983 + CG_Lyso_125 CE2_Lyso_126 1 0.000000e+00 3.720917e-06 ; 0.352821 -3.720917e-06 0.000000e+00 1.136739e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 984 + CG_Lyso_125 CE3_Lyso_126 1 0.000000e+00 5.582009e-06 ; 0.364949 -5.582009e-06 0.000000e+00 1.769725e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 985 + CG_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.304116e-06 ; 0.373219 -7.304116e-06 0.000000e+00 3.924950e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 986 + CG_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.961587e-06 ; 0.354668 -3.961587e-06 0.000000e+00 8.367112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 987 + CG_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.010740e-06 ; 0.371946 -7.010740e-06 0.000000e+00 2.898865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 988 + CG_Lyso_125 C_Lyso_126 1 0.000000e+00 6.460972e-06 ; 0.369424 -6.460972e-06 1.171425e-04 2.770746e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 989 + CG_Lyso_125 O_Lyso_126 1 0.000000e+00 3.381952e-06 ; 0.350024 -3.381952e-06 0.000000e+00 1.828321e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 990 CG_Lyso_125 N_Lyso_127 1 0.000000e+00 2.980456e-06 ; 0.346357 -2.980456e-06 2.379275e-03 6.519175e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 991 CG_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.461336e-04 ; 0.500339 -2.461336e-04 1.877565e-02 1.307872e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 992 CG_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.286288e-05 ; 0.391241 -1.286288e-05 3.371455e-03 5.219642e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 993 CG_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.717749e-05 ; 0.400787 -1.717749e-05 2.400864e-02 3.894596e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 994 CG_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.957486e-06 ; 0.334432 -1.957486e-06 2.245352e-02 2.670769e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 995 CG_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.957486e-06 ; 0.334432 -1.957486e-06 2.245352e-02 2.670769e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 996 - CG_Lyso_125 C_Lyso_127 1 0.000000e+00 4.092620e-06 ; 0.355631 -4.092620e-06 7.744375e-04 1.679546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 997 + CG_Lyso_125 C_Lyso_127 1 0.000000e+00 3.491533e-06 ; 0.350955 -3.491533e-06 7.744375e-04 1.679546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 997 + CG_Lyso_125 O_Lyso_127 1 0.000000e+00 2.706438e-06 ; 0.343584 -2.706438e-06 0.000000e+00 2.474975e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 998 CG_Lyso_125 N_Lyso_128 1 2.586829e-03 1.097007e-05 ; 0.402322 1.524987e-01 2.773482e-02 1.474342e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 999 CG_Lyso_125 CA_Lyso_128 1 6.072634e-03 6.351278e-05 ; 0.467643 1.451554e-01 1.220357e-01 7.471842e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 1000 CG_Lyso_125 CB_Lyso_128 1 4.457000e-03 1.838879e-05 ; 0.400484 2.700674e-01 9.366538e-01 5.183625e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 1001 @@ -52476,91 +59535,152 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_125 CD_Lyso_128 1 3.814836e-03 1.402224e-05 ; 0.392847 2.594623e-01 5.932127e-01 4.026160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 1003 CG_Lyso_125 OE1_Lyso_128 1 1.093284e-03 1.172673e-06 ; 0.319944 2.548175e-01 3.542920e-01 2.629410e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 1004 CG_Lyso_125 OE2_Lyso_128 1 1.093284e-03 1.172673e-06 ; 0.319944 2.548175e-01 3.542920e-01 2.629410e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 1005 - CG_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.396002e-05 ; 0.393919 -1.396002e-05 5.933875e-04 2.372570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 969 1010 + CG_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.239793e-05 ; 0.390043 -1.239793e-05 5.933875e-04 2.372570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 969 1010 CD_Lyso_125 C_Lyso_125 1 0.000000e+00 3.844788e-05 ; 0.428620 -3.844788e-05 9.761678e-01 9.943534e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 975 CD_Lyso_125 O_Lyso_125 1 0.000000e+00 1.933076e-05 ; 0.404751 -1.933076e-05 3.572611e-02 2.697768e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 976 CD_Lyso_125 N_Lyso_126 1 0.000000e+00 6.568278e-05 ; 0.448182 -6.568278e-05 2.055873e-02 3.456479e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 970 977 CD_Lyso_125 CA_Lyso_126 1 0.000000e+00 2.457191e-05 ; 0.412924 -2.457191e-05 4.316858e-03 2.922990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 978 - CD_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.120979e-05 ; 0.407892 -2.120979e-05 1.429790e-03 4.989886e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 992 - CD_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.630068e-05 ; 0.399041 -1.630068e-05 3.295175e-04 3.621293e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 993 + CD_Lyso_125 CB_Lyso_126 1 0.000000e+00 8.248948e-06 ; 0.377022 -8.248948e-06 0.000000e+00 2.476549e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 979 + CD_Lyso_125 CG_Lyso_126 1 0.000000e+00 2.028866e-06 ; 0.335432 -2.028866e-06 0.000000e+00 6.531625e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 980 + CD_Lyso_125 CD1_Lyso_126 1 0.000000e+00 5.559662e-06 ; 0.364827 -5.559662e-06 0.000000e+00 2.048863e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 981 + CD_Lyso_125 CD2_Lyso_126 1 0.000000e+00 2.254820e-06 ; 0.338397 -2.254820e-06 0.000000e+00 6.327582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 982 + CD_Lyso_125 NE1_Lyso_126 1 0.000000e+00 4.359078e-06 ; 0.357506 -4.359078e-06 0.000000e+00 1.267658e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 970 983 + CD_Lyso_125 CE2_Lyso_126 1 0.000000e+00 2.939008e-06 ; 0.345953 -2.939008e-06 0.000000e+00 7.310337e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 984 + CD_Lyso_125 CE3_Lyso_126 1 0.000000e+00 3.519205e-06 ; 0.351186 -3.519205e-06 0.000000e+00 1.121919e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 985 + CD_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.421306e-06 ; 0.373715 -7.421306e-06 0.000000e+00 4.430012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 986 + CD_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.012178e-06 ; 0.355044 -4.012178e-06 0.000000e+00 8.533318e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 987 + CD_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.264982e-06 ; 0.373052 -7.264982e-06 0.000000e+00 3.769460e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 988 + CD_Lyso_125 C_Lyso_126 1 0.000000e+00 4.022102e-06 ; 0.355117 -4.022102e-06 0.000000e+00 4.850450e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 989 + CD_Lyso_125 O_Lyso_126 1 0.000000e+00 1.831074e-06 ; 0.332577 -1.831074e-06 0.000000e+00 6.541593e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 990 + CD_Lyso_125 N_Lyso_127 1 0.000000e+00 1.633235e-06 ; 0.329423 -1.633235e-06 0.000000e+00 1.126303e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 970 991 + CD_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.117220e-05 ; 0.407831 -2.117220e-05 1.429790e-03 4.989886e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 992 + CD_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.281909e-05 ; 0.391130 -1.281909e-05 3.295175e-04 3.621293e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 993 CD_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.168962e-05 ; 0.388135 -1.168962e-05 1.548909e-02 2.827181e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 994 CD_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.624574e-06 ; 0.329277 -1.624574e-06 9.183707e-03 2.240182e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 995 CD_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.624574e-06 ; 0.329277 -1.624574e-06 9.183707e-03 2.240182e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 996 + CD_Lyso_125 C_Lyso_127 1 0.000000e+00 2.528956e-06 ; 0.341648 -2.528956e-06 0.000000e+00 8.580352e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 997 + CD_Lyso_125 O_Lyso_127 1 0.000000e+00 2.788057e-06 ; 0.344436 -2.788057e-06 0.000000e+00 1.772427e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 998 CD_Lyso_125 CA_Lyso_128 1 6.288131e-03 8.998249e-05 ; 0.492727 1.098563e-01 6.156840e-02 7.435182e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1000 CD_Lyso_125 CB_Lyso_128 1 5.341143e-03 2.708216e-05 ; 0.414484 2.633450e-01 8.346700e-01 5.257120e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 1001 CD_Lyso_125 CG_Lyso_128 1 6.305901e-03 4.321301e-05 ; 0.435824 2.300487e-01 6.913721e-01 8.264212e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 1002 CD_Lyso_125 CD_Lyso_128 1 2.875669e-03 8.248933e-06 ; 0.376944 2.506224e-01 6.988036e-01 5.622257e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 1003 CD_Lyso_125 OE1_Lyso_128 1 1.007700e-03 1.039387e-06 ; 0.317864 2.442448e-01 4.421258e-01 4.021602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 1004 CD_Lyso_125 OE2_Lyso_128 1 1.007700e-03 1.039387e-06 ; 0.317864 2.442448e-01 4.421258e-01 4.021602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 1005 - CD_Lyso_125 C_Lyso_128 1 0.000000e+00 9.948393e-06 ; 0.382954 -9.948393e-06 3.445250e-05 8.283975e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 1006 - CD_Lyso_125 CA_Lyso_129 1 0.000000e+00 5.163187e-05 ; 0.439282 -5.163187e-05 5.742250e-05 3.381468e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1009 + CD_Lyso_125 CA_Lyso_129 1 0.000000e+00 3.596172e-05 ; 0.426239 -3.596172e-05 5.742250e-05 3.381468e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1009 + CD_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.351197e-05 ; 0.392850 -1.351197e-05 0.000000e+00 4.466805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 970 1010 NE_Lyso_125 C_Lyso_125 1 0.000000e+00 1.496637e-06 ; 0.327034 -1.496637e-06 2.885647e-02 8.556947e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 975 NE_Lyso_125 O_Lyso_125 1 0.000000e+00 3.632450e-07 ; 0.290636 -3.632450e-07 2.190710e-03 1.839019e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 976 NE_Lyso_125 N_Lyso_126 1 0.000000e+00 3.448336e-07 ; 0.289379 -3.448336e-07 4.022200e-03 1.700372e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 971 977 - NE_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.550437e-06 ; 0.351445 -3.550437e-06 1.285857e-03 1.585202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 978 + NE_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.418640e-06 ; 0.350338 -3.418640e-06 1.285857e-03 1.585202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 978 + NE_Lyso_125 CB_Lyso_126 1 0.000000e+00 3.841749e-06 ; 0.353762 -3.841749e-06 0.000000e+00 1.934995e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 979 + NE_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.796099e-06 ; 0.332043 -1.796099e-06 0.000000e+00 5.024950e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 981 + NE_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.351449e-06 ; 0.324265 -1.351449e-06 0.000000e+00 4.585917e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 971 983 + NE_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.613555e-06 ; 0.329090 -1.613555e-06 0.000000e+00 2.276225e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 984 + NE_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.623553e-06 ; 0.329260 -1.623553e-06 0.000000e+00 2.377132e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 985 + NE_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.555924e-06 ; 0.328095 -1.555924e-06 0.000000e+00 1.772717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 986 + NE_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.630151e-06 ; 0.329371 -1.630151e-06 0.000000e+00 2.446147e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 987 + NE_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.518464e-06 ; 0.327429 -1.518464e-06 0.000000e+00 1.506825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 988 + NE_Lyso_125 C_Lyso_126 1 0.000000e+00 1.794973e-06 ; 0.332026 -1.794973e-06 0.000000e+00 5.000463e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 989 + NE_Lyso_125 O_Lyso_126 1 0.000000e+00 4.039543e-07 ; 0.293221 -4.039543e-07 0.000000e+00 1.618328e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 990 NE_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.674791e-06 ; 0.343248 -2.674791e-06 2.534700e-03 1.252944e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 992 NE_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.647827e-03 1.317637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 993 NE_Lyso_125 CG_Lyso_127 1 0.000000e+00 3.478015e-07 ; 0.289586 -3.478015e-07 1.469009e-02 1.076135e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 994 NE_Lyso_125 OD1_Lyso_127 1 0.000000e+00 6.049663e-08 ; 0.250310 -6.049663e-08 1.452806e-02 1.020519e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 995 NE_Lyso_125 OD2_Lyso_127 1 0.000000e+00 6.049663e-08 ; 0.250310 -6.049663e-08 1.452806e-02 1.020519e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 996 - NE_Lyso_125 N_Lyso_128 1 0.000000e+00 9.992050e-07 ; 0.316207 -9.992050e-07 5.706775e-04 1.642325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 971 999 + NE_Lyso_125 C_Lyso_127 1 0.000000e+00 1.615713e-06 ; 0.329127 -1.615713e-06 0.000000e+00 2.297637e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 997 + NE_Lyso_125 O_Lyso_127 1 0.000000e+00 4.977257e-07 ; 0.298366 -4.977257e-07 0.000000e+00 7.251397e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 998 NE_Lyso_125 CA_Lyso_128 1 4.287475e-03 3.713892e-05 ; 0.453181 1.237411e-01 2.543576e-02 2.351495e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 1000 NE_Lyso_125 CB_Lyso_128 1 3.257663e-03 8.207517e-06 ; 0.368879 3.232515e-01 7.298445e-01 1.451532e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 1001 NE_Lyso_125 CG_Lyso_128 1 3.329735e-03 9.518973e-06 ; 0.376730 2.911852e-01 7.511536e-01 2.768870e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 1002 NE_Lyso_125 CD_Lyso_128 1 9.034056e-04 6.676154e-07 ; 0.300682 3.056182e-01 6.746496e-01 1.883802e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 1003 NE_Lyso_125 OE1_Lyso_128 1 2.397224e-04 4.908345e-08 ; 0.242775 2.926997e-01 5.806379e-01 2.078847e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 1004 NE_Lyso_125 OE2_Lyso_128 1 2.397224e-04 4.908345e-08 ; 0.242775 2.926997e-01 5.806379e-01 2.078847e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 1005 + NE_Lyso_125 CB_Lyso_129 1 0.000000e+00 2.844673e-06 ; 0.345013 -2.844673e-06 0.000000e+00 1.836657e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 971 1010 CZ_Lyso_125 C_Lyso_125 1 0.000000e+00 1.934114e-06 ; 0.334098 -1.934114e-06 6.826427e-03 7.220920e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 975 + CZ_Lyso_125 O_Lyso_125 1 0.000000e+00 9.631452e-07 ; 0.315240 -9.631452e-07 0.000000e+00 4.232722e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 976 CZ_Lyso_125 N_Lyso_126 1 0.000000e+00 1.685054e-06 ; 0.330282 -1.685054e-06 2.276815e-03 4.904787e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 972 977 - CZ_Lyso_125 CA_Lyso_126 1 0.000000e+00 5.643815e-06 ; 0.365284 -5.643815e-06 9.022500e-04 7.902385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 978 - CZ_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.091545e-05 ; 0.385925 -1.091545e-05 1.155800e-04 1.296107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 992 + CZ_Lyso_125 CA_Lyso_126 1 0.000000e+00 4.709942e-06 ; 0.359819 -4.709942e-06 9.022500e-04 7.902385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 978 + CZ_Lyso_125 CB_Lyso_126 1 0.000000e+00 6.805053e-06 ; 0.371025 -6.805053e-06 0.000000e+00 2.344002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 979 + CZ_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.978328e-06 ; 0.346336 -2.978328e-06 0.000000e+00 3.748612e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 981 + CZ_Lyso_125 NE1_Lyso_126 1 0.000000e+00 2.320629e-06 ; 0.339209 -2.320629e-06 0.000000e+00 4.467022e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 972 983 + CZ_Lyso_125 CE2_Lyso_126 1 0.000000e+00 2.853994e-06 ; 0.345108 -2.853994e-06 0.000000e+00 2.741065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 984 + CZ_Lyso_125 CE3_Lyso_126 1 0.000000e+00 2.828721e-06 ; 0.344852 -2.828721e-06 0.000000e+00 2.572080e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 985 + CZ_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 2.882962e-06 ; 0.345398 -2.882962e-06 0.000000e+00 2.948450e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 986 + CZ_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 2.933882e-06 ; 0.345902 -2.933882e-06 0.000000e+00 3.351755e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 987 + CZ_Lyso_125 CH2_Lyso_126 1 0.000000e+00 2.798350e-06 ; 0.344542 -2.798350e-06 0.000000e+00 2.382737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 988 + CZ_Lyso_125 C_Lyso_126 1 0.000000e+00 2.972068e-06 ; 0.346275 -2.972068e-06 0.000000e+00 3.689990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 989 + CZ_Lyso_125 O_Lyso_126 1 0.000000e+00 1.016295e-06 ; 0.316654 -1.016295e-06 0.000000e+00 1.110896e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 990 + CZ_Lyso_125 CA_Lyso_127 1 0.000000e+00 5.882121e-06 ; 0.366545 -5.882121e-06 1.155800e-04 1.296107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 992 CZ_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.519584e-06 ; 0.351189 -3.519584e-06 2.836612e-03 1.402265e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 993 CZ_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.154427e-06 ; 0.320035 -1.154427e-06 1.658535e-02 1.351995e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 994 CZ_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.044862e-06 ; 0.317386 -1.044862e-06 1.439018e-02 1.086527e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 995 CZ_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.044862e-06 ; 0.317386 -1.044862e-06 1.439018e-02 1.086527e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 996 - CZ_Lyso_125 N_Lyso_128 1 0.000000e+00 2.138646e-06 ; 0.336908 -2.138646e-06 9.349000e-05 1.874050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 972 999 + CZ_Lyso_125 C_Lyso_127 1 0.000000e+00 2.664883e-06 ; 0.343141 -2.664883e-06 0.000000e+00 1.702702e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 997 + CZ_Lyso_125 O_Lyso_127 1 0.000000e+00 1.031631e-06 ; 0.317049 -1.031631e-06 0.000000e+00 5.833620e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 998 CZ_Lyso_125 CA_Lyso_128 1 6.105279e-03 7.717280e-05 ; 0.482643 1.207499e-01 3.693984e-02 3.617357e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 1000 CZ_Lyso_125 CB_Lyso_128 1 4.012957e-03 1.447112e-05 ; 0.391597 2.782063e-01 5.364708e-01 2.538537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 1001 CZ_Lyso_125 CG_Lyso_128 1 2.711687e-03 7.310773e-06 ; 0.373067 2.514523e-01 6.603969e-01 5.229075e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 1002 CZ_Lyso_125 CD_Lyso_128 1 1.780609e-03 2.996997e-06 ; 0.344895 2.644788e-01 7.614662e-01 4.692547e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 1003 CZ_Lyso_125 OE1_Lyso_128 1 7.958495e-04 5.956893e-07 ; 0.301322 2.658166e-01 6.037860e-01 3.626277e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 1004 CZ_Lyso_125 OE2_Lyso_128 1 7.958495e-04 5.956893e-07 ; 0.301322 2.658166e-01 6.037860e-01 3.626277e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 1005 -NH1_Lyso_125 C_Lyso_125 1 0.000000e+00 1.526197e-06 ; 0.327568 -1.526197e-06 1.332375e-03 3.269200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 975 -NH1_Lyso_125 N_Lyso_126 1 0.000000e+00 5.930699e-07 ; 0.302756 -5.930699e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 977 -NH1_Lyso_125 CA_Lyso_126 1 0.000000e+00 8.568188e-06 ; 0.378217 -8.568188e-06 9.989825e-04 2.355610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 978 -NH1_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.030249e-06 ; 0.335451 -2.030249e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 981 -NH1_Lyso_125 CA_Lyso_127 1 0.000000e+00 6.731948e-06 ; 0.370691 -6.731948e-06 1.078000e-03 1.151437e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 992 -NH1_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.108583e-06 ; 0.372376 -7.108583e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 993 + CZ_Lyso_125 CA_Lyso_129 1 0.000000e+00 1.449658e-05 ; 0.395159 -1.449658e-05 0.000000e+00 2.972637e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 1009 + CZ_Lyso_125 CB_Lyso_129 1 0.000000e+00 5.572365e-06 ; 0.364897 -5.572365e-06 0.000000e+00 4.649432e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 972 1010 +NH1_Lyso_125 N_Lyso_126 1 0.000000e+00 4.513203e-07 ; 0.295942 -4.513203e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 977 +NH1_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.771988e-06 ; 0.353222 -3.771988e-06 0.000000e+00 9.045962e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 978 +NH1_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.634567e-06 ; 0.329445 -1.634567e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 981 +NH1_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.283033e-06 ; 0.322864 -1.283033e-06 0.000000e+00 3.105497e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 973 983 +NH1_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.568952e-06 ; 0.328323 -1.568952e-06 0.000000e+00 1.875785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 984 +NH1_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.553481e-06 ; 0.328052 -1.553481e-06 0.000000e+00 1.754025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 985 +NH1_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.607450e-06 ; 0.328987 -1.607450e-06 0.000000e+00 2.216733e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 986 +NH1_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.666524e-06 ; 0.329977 -1.666524e-06 0.000000e+00 2.864240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 987 +NH1_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 0.000000e+00 2.069997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 988 +NH1_Lyso_125 C_Lyso_126 1 0.000000e+00 1.572221e-06 ; 0.328380 -1.572221e-06 0.000000e+00 1.902577e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 989 +NH1_Lyso_125 O_Lyso_126 1 0.000000e+00 9.635613e-07 ; 0.315251 -9.635613e-07 0.000000e+00 6.358252e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 973 990 +NH1_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.961524e-06 ; 0.361383 -4.961524e-06 0.000000e+00 9.809082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 992 +NH1_Lyso_125 CB_Lyso_127 1 0.000000e+00 5.321834e-06 ; 0.363501 -5.321834e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 993 NH1_Lyso_125 CG_Lyso_127 1 0.000000e+00 7.702743e-07 ; 0.309424 -7.702743e-07 1.755738e-02 1.551322e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 994 NH1_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 995 NH1_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 996 -NH1_Lyso_125 N_Lyso_128 1 0.000000e+00 1.005742e-06 ; 0.316379 -1.005742e-06 5.434625e-04 8.903775e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 999 +NH1_Lyso_125 C_Lyso_127 1 0.000000e+00 1.513189e-06 ; 0.327334 -1.513189e-06 0.000000e+00 1.472735e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 997 +NH1_Lyso_125 O_Lyso_127 1 0.000000e+00 5.441391e-07 ; 0.300591 -5.441391e-07 0.000000e+00 3.457145e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 973 998 NH1_Lyso_125 CA_Lyso_128 1 2.998471e-03 2.764348e-05 ; 0.457912 8.131054e-02 2.973731e-02 6.220020e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 1000 NH1_Lyso_125 CB_Lyso_128 1 1.049685e-03 1.558314e-06 ; 0.337753 1.767678e-01 8.009890e-02 2.669210e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 1001 NH1_Lyso_125 CG_Lyso_128 1 1.657586e-03 2.957604e-06 ; 0.348266 2.322480e-01 7.389893e-01 8.467365e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 1002 NH1_Lyso_125 CD_Lyso_128 1 6.013932e-04 3.849842e-07 ; 0.293572 2.348627e-01 7.639101e-01 8.323402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 1003 NH1_Lyso_125 OE1_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 1004 NH1_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 1005 -NH2_Lyso_125 C_Lyso_125 1 0.000000e+00 1.526197e-06 ; 0.327568 -1.526197e-06 1.332375e-03 3.269200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 975 -NH2_Lyso_125 N_Lyso_126 1 0.000000e+00 5.930699e-07 ; 0.302756 -5.930699e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 977 -NH2_Lyso_125 CA_Lyso_126 1 0.000000e+00 8.568188e-06 ; 0.378217 -8.568188e-06 9.989825e-04 2.355610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 978 -NH2_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.030249e-06 ; 0.335451 -2.030249e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 981 -NH2_Lyso_125 CA_Lyso_127 1 0.000000e+00 6.731948e-06 ; 0.370691 -6.731948e-06 1.078000e-03 1.151437e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 992 -NH2_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.108583e-06 ; 0.372376 -7.108583e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 993 +NH1_Lyso_125 CA_Lyso_129 1 0.000000e+00 8.256664e-06 ; 0.377051 -8.256664e-06 0.000000e+00 2.596108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 1009 +NH1_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.207475e-06 ; 0.348482 -3.207475e-06 0.000000e+00 4.363662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 973 1010 +NH2_Lyso_125 N_Lyso_126 1 0.000000e+00 4.513203e-07 ; 0.295942 -4.513203e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 977 +NH2_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.771988e-06 ; 0.353222 -3.771988e-06 0.000000e+00 9.045962e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 978 +NH2_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.634567e-06 ; 0.329445 -1.634567e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 981 +NH2_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.283033e-06 ; 0.322864 -1.283033e-06 0.000000e+00 3.105497e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 974 983 +NH2_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.568952e-06 ; 0.328323 -1.568952e-06 0.000000e+00 1.875785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 984 +NH2_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.553481e-06 ; 0.328052 -1.553481e-06 0.000000e+00 1.754025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 985 +NH2_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.607450e-06 ; 0.328987 -1.607450e-06 0.000000e+00 2.216733e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 986 +NH2_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.666524e-06 ; 0.329977 -1.666524e-06 0.000000e+00 2.864240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 987 +NH2_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 0.000000e+00 2.069997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 988 +NH2_Lyso_125 C_Lyso_126 1 0.000000e+00 1.572221e-06 ; 0.328380 -1.572221e-06 0.000000e+00 1.902577e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 989 +NH2_Lyso_125 O_Lyso_126 1 0.000000e+00 9.635613e-07 ; 0.315251 -9.635613e-07 0.000000e+00 6.358252e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 974 990 +NH2_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.961524e-06 ; 0.361383 -4.961524e-06 0.000000e+00 9.809082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 992 +NH2_Lyso_125 CB_Lyso_127 1 0.000000e+00 5.321834e-06 ; 0.363501 -5.321834e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 993 NH2_Lyso_125 CG_Lyso_127 1 0.000000e+00 7.702743e-07 ; 0.309424 -7.702743e-07 1.755738e-02 1.551322e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 994 NH2_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 995 NH2_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 996 -NH2_Lyso_125 N_Lyso_128 1 0.000000e+00 1.005742e-06 ; 0.316379 -1.005742e-06 5.434625e-04 8.903775e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 999 +NH2_Lyso_125 C_Lyso_127 1 0.000000e+00 1.513189e-06 ; 0.327334 -1.513189e-06 0.000000e+00 1.472735e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 997 +NH2_Lyso_125 O_Lyso_127 1 0.000000e+00 5.441391e-07 ; 0.300591 -5.441391e-07 0.000000e+00 3.457145e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 974 998 NH2_Lyso_125 CA_Lyso_128 1 2.998471e-03 2.764348e-05 ; 0.457912 8.131054e-02 2.973731e-02 6.220020e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 1000 NH2_Lyso_125 CB_Lyso_128 1 1.049685e-03 1.558314e-06 ; 0.337753 1.767678e-01 8.009890e-02 2.669210e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 1001 NH2_Lyso_125 CG_Lyso_128 1 1.657586e-03 2.957604e-06 ; 0.348266 2.322480e-01 7.389893e-01 8.467365e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 1002 NH2_Lyso_125 CD_Lyso_128 1 6.013932e-04 3.849842e-07 ; 0.293572 2.348627e-01 7.639101e-01 8.323402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 1003 NH2_Lyso_125 OE1_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 1004 NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 1005 +NH2_Lyso_125 CA_Lyso_129 1 0.000000e+00 8.256664e-06 ; 0.377051 -8.256664e-06 0.000000e+00 2.596108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 1009 +NH2_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.207475e-06 ; 0.348482 -3.207475e-06 0.000000e+00 4.363662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 974 1010 C_Lyso_125 CG_Lyso_126 1 0.000000e+00 5.846224e-06 ; 0.366359 -5.846224e-06 9.999925e-01 9.464461e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 980 C_Lyso_125 CD1_Lyso_126 1 0.000000e+00 4.607868e-05 ; 0.435136 -4.607868e-05 7.396212e-01 6.511297e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 981 C_Lyso_125 CD2_Lyso_126 1 0.000000e+00 3.904538e-06 ; 0.354240 -3.904538e-06 9.951291e-01 2.973800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 982 - C_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.722259e-06 ; 0.330883 -1.722259e-06 6.325975e-04 1.068781e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 975 983 + C_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.473327e-06 ; 0.326607 -1.473327e-06 6.325975e-04 1.068781e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 975 983 C_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.723667e-05 ; 0.400902 -1.723667e-05 1.218341e-02 4.234027e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 984 C_Lyso_125 CE3_Lyso_126 1 1.353942e-03 4.927471e-06 ; 0.392197 9.300705e-02 8.701546e-01 1.453246e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 985 C_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.440099e-06 ; 0.358055 -4.440099e-06 1.727180e-02 8.284305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 987 @@ -52572,6 +59692,7 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- C_Lyso_125 OD1_Lyso_127 1 4.472894e-04 4.686719e-07 ; 0.318699 1.067206e-01 2.288389e-01 2.935410e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 975 995 C_Lyso_125 OD2_Lyso_127 1 4.472894e-04 4.686719e-07 ; 0.318699 1.067206e-01 2.288389e-01 2.935410e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 975 996 C_Lyso_125 C_Lyso_127 1 3.733565e-03 1.966321e-05 ; 0.417114 1.772283e-01 9.166688e-01 3.027752e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 997 + C_Lyso_125 O_Lyso_127 1 0.000000e+00 4.910931e-07 ; 0.298033 -4.910931e-07 0.000000e+00 2.938933e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 975 998 C_Lyso_125 N_Lyso_128 1 2.292485e-03 4.460392e-06 ; 0.353328 2.945642e-01 9.995790e-01 3.452650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 975 999 C_Lyso_125 CA_Lyso_128 1 5.932447e-03 3.109081e-05 ; 0.416773 2.829930e-01 9.999790e-01 4.315450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 975 1000 C_Lyso_125 CB_Lyso_128 1 5.023375e-03 2.084340e-05 ; 0.400863 3.026653e-01 9.944539e-01 2.939130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 975 1001 @@ -52584,8 +59705,12 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- O_Lyso_125 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 976 O_Lyso_125 CB_Lyso_126 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999523e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 976 979 O_Lyso_125 CG_Lyso_126 1 0.000000e+00 1.771688e-06 ; 0.331664 -1.771688e-06 3.537162e-03 3.919864e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 980 - O_Lyso_125 CD2_Lyso_126 1 0.000000e+00 1.362329e-06 ; 0.324482 -1.362329e-06 9.691350e-04 7.710124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 982 + O_Lyso_125 CD1_Lyso_126 1 0.000000e+00 3.204244e-06 ; 0.348453 -3.204244e-06 0.000000e+00 2.879210e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 981 + O_Lyso_125 CD2_Lyso_126 1 0.000000e+00 1.312200e-06 ; 0.323469 -1.312200e-06 9.691350e-04 7.710124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 982 + O_Lyso_125 NE1_Lyso_126 1 0.000000e+00 4.825732e-07 ; 0.297598 -4.825732e-07 0.000000e+00 3.703102e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 976 983 + O_Lyso_125 CE2_Lyso_126 1 0.000000e+00 5.651498e-07 ; 0.301541 -5.651498e-07 0.000000e+00 1.735438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 984 O_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.644708e-02 7.244144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 985 + O_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.337340e-07 ; 0.288591 -3.337340e-07 0.000000e+00 7.574305e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 987 O_Lyso_125 C_Lyso_126 1 0.000000e+00 4.300989e-07 ; 0.294757 -4.300989e-07 9.999908e-01 9.795984e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 989 O_Lyso_125 O_Lyso_126 1 0.000000e+00 3.198268e-06 ; 0.348398 -3.198268e-06 9.999828e-01 8.563246e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 976 990 O_Lyso_125 N_Lyso_127 1 0.000000e+00 1.028857e-06 ; 0.316978 -1.028857e-06 9.993421e-01 5.955498e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 976 991 @@ -52607,7 +59732,6 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- O_Lyso_125 N_Lyso_129 1 3.802450e-04 1.063134e-07 ; 0.255714 3.399999e-01 9.999990e-01 2.065850e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 976 1008 O_Lyso_125 CA_Lyso_129 1 1.973632e-03 2.864138e-06 ; 0.336476 3.399996e-01 9.999930e-01 6.903650e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 976 1009 O_Lyso_125 CB_Lyso_129 1 9.381648e-04 6.471714e-07 ; 0.297251 3.400000e-01 1.000000e+00 8.120750e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 976 1010 - O_Lyso_125 C_Lyso_129 1 0.000000e+00 9.448251e-07 ; 0.314736 -9.448251e-07 5.670050e-04 2.496750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 1011 O_Lyso_125 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1012 O_Lyso_125 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1017 O_Lyso_125 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1024 @@ -52661,13 +59785,11 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- N_Lyso_126 OD1_Lyso_127 1 5.995032e-04 8.194665e-07 ; 0.333137 1.096457e-01 1.760648e-01 2.134844e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 995 N_Lyso_126 OD2_Lyso_127 1 5.995032e-04 8.194665e-07 ; 0.333137 1.096457e-01 1.760648e-01 2.134844e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 996 N_Lyso_126 C_Lyso_127 1 0.000000e+00 2.113499e-06 ; 0.336576 -2.113499e-06 1.853460e-01 5.092717e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 977 997 + N_Lyso_126 O_Lyso_127 1 0.000000e+00 2.560178e-07 ; 0.282286 -2.560178e-07 0.000000e+00 2.485994e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 977 998 N_Lyso_126 N_Lyso_128 1 3.230258e-03 1.084467e-05 ; 0.386957 2.405461e-01 5.182522e-01 5.061790e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 977 999 N_Lyso_126 CA_Lyso_128 1 1.113343e-02 1.210381e-04 ; 0.470669 2.560212e-01 3.918347e-01 2.841455e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 977 1000 N_Lyso_126 CB_Lyso_128 1 3.706008e-03 2.851028e-05 ; 0.444306 1.204346e-01 1.462508e-02 9.113625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1001 - N_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.300426e-06 ; 0.357102 -4.300426e-06 6.792275e-04 2.063442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1002 - N_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.752229e-06 ; 0.331359 -1.752229e-06 4.997800e-04 1.720125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 977 1003 - N_Lyso_126 OE1_Lyso_128 1 0.000000e+00 4.103173e-07 ; 0.293603 -4.103173e-07 9.979325e-04 8.762500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 1004 - N_Lyso_126 OE2_Lyso_128 1 0.000000e+00 4.103173e-07 ; 0.293603 -4.103173e-07 9.979325e-04 8.762500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 1005 + N_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.877862e-06 ; 0.354038 -3.877862e-06 6.792275e-04 2.063442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1002 N_Lyso_126 N_Lyso_129 1 1.501259e-03 5.761703e-06 ; 0.395685 9.779135e-02 9.459520e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 977 1008 N_Lyso_126 CA_Lyso_129 1 1.166126e-02 1.316724e-04 ; 0.473651 2.581880e-01 2.071568e-01 2.051225e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 977 1009 N_Lyso_126 CB_Lyso_129 1 6.945257e-03 3.806161e-05 ; 0.419888 3.168323e-01 6.403070e-01 6.598775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 977 1010 @@ -52687,10 +59809,11 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CA_Lyso_126 CA_Lyso_128 1 0.000000e+00 2.983097e-05 ; 0.419652 -2.983097e-05 1.000000e+00 4.321617e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 978 1000 CA_Lyso_126 CB_Lyso_128 1 6.824150e-03 1.474658e-04 ; 0.527765 7.894887e-02 5.621665e-01 1.230528e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 978 1001 CA_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.879761e-04 ; 0.519677 -3.879761e-04 7.781090e-03 1.278463e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 978 1002 - CA_Lyso_126 CD_Lyso_128 1 0.000000e+00 7.237575e-06 ; 0.372935 -7.237575e-06 4.999350e-04 1.091702e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1003 - CA_Lyso_126 OE1_Lyso_128 1 0.000000e+00 3.981658e-06 ; 0.354818 -3.981658e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1004 - CA_Lyso_126 OE2_Lyso_128 1 0.000000e+00 3.981658e-06 ; 0.354818 -3.981658e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1005 + CA_Lyso_126 CD_Lyso_128 1 0.000000e+00 5.125865e-06 ; 0.362366 -5.125865e-06 4.999350e-04 1.091702e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1003 + CA_Lyso_126 OE1_Lyso_128 1 0.000000e+00 3.919475e-06 ; 0.354353 -3.919475e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1004 + CA_Lyso_126 OE2_Lyso_128 1 0.000000e+00 3.919475e-06 ; 0.354353 -3.919475e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1005 CA_Lyso_126 C_Lyso_128 1 8.834400e-03 1.212567e-04 ; 0.489315 1.609120e-01 6.658964e-01 3.010716e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1006 + CA_Lyso_126 O_Lyso_128 1 0.000000e+00 2.590861e-06 ; 0.342337 -2.590861e-06 0.000000e+00 3.239489e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 978 1007 CA_Lyso_126 N_Lyso_129 1 5.323662e-03 2.581589e-05 ; 0.411414 2.744567e-01 9.999703e-01 5.085810e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 978 1008 CA_Lyso_126 CA_Lyso_129 1 7.306647e-03 6.393782e-05 ; 0.453949 2.087461e-01 9.999907e-01 1.800986e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 978 1009 CA_Lyso_126 CB_Lyso_129 1 2.868877e-03 9.338649e-06 ; 0.384972 2.203332e-01 1.000000e+00 1.441059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 978 1010 @@ -52722,10 +59845,20 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CB_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.563619e-06 ; 0.342035 -2.563619e-06 1.162548e-01 3.313325e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 995 CB_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.563619e-06 ; 0.342035 -2.563619e-06 1.162548e-01 3.313325e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 996 CB_Lyso_126 C_Lyso_127 1 0.000000e+00 9.891778e-05 ; 0.463738 -9.891778e-05 2.842160e-02 6.705112e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 997 + CB_Lyso_126 O_Lyso_127 1 0.000000e+00 2.087303e-06 ; 0.336227 -2.087303e-06 0.000000e+00 3.371174e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 979 998 + CB_Lyso_126 N_Lyso_128 1 0.000000e+00 3.419475e-06 ; 0.350346 -3.419475e-06 0.000000e+00 1.063775e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 979 999 + CB_Lyso_126 CA_Lyso_128 1 0.000000e+00 2.784249e-05 ; 0.417246 -2.784249e-05 0.000000e+00 1.433760e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1000 + CB_Lyso_126 CB_Lyso_128 1 0.000000e+00 1.286528e-05 ; 0.391248 -1.286528e-05 0.000000e+00 7.494297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 979 1001 + CB_Lyso_126 CG_Lyso_128 1 0.000000e+00 1.715236e-05 ; 0.400738 -1.715236e-05 0.000000e+00 7.877002e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 979 1002 + CB_Lyso_126 CD_Lyso_128 1 0.000000e+00 4.156750e-06 ; 0.356092 -4.156750e-06 0.000000e+00 2.137116e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1003 + CB_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.646105e-06 ; 0.329639 -1.646105e-06 0.000000e+00 9.551977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 1004 + CB_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.646105e-06 ; 0.329639 -1.646105e-06 0.000000e+00 9.551977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 1005 + CB_Lyso_126 C_Lyso_128 1 0.000000e+00 4.085329e-06 ; 0.355579 -4.085329e-06 0.000000e+00 3.315027e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1006 + CB_Lyso_126 O_Lyso_128 1 0.000000e+00 3.353657e-06 ; 0.349779 -3.353657e-06 0.000000e+00 3.830020e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 979 1007 + CB_Lyso_126 N_Lyso_129 1 0.000000e+00 1.419551e-06 ; 0.325596 -1.419551e-06 0.000000e+00 7.171555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 979 1008 CB_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.668707e-04 ; 0.484394 -1.668707e-04 4.713218e-02 2.323334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1009 CB_Lyso_126 CB_Lyso_129 1 7.550276e-03 9.038658e-05 ; 0.478289 1.576746e-01 3.377558e-01 1.625252e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1010 - CB_Lyso_126 CA_Lyso_130 1 0.000000e+00 7.482659e-05 ; 0.453076 -7.482659e-05 2.075000e-07 1.364607e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1014 - CB_Lyso_126 CB_Lyso_130 1 0.000000e+00 1.196316e-05 ; 0.388884 -1.196316e-05 1.221770e-03 1.571602e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1015 + CB_Lyso_126 CB_Lyso_130 1 0.000000e+00 1.167271e-05 ; 0.388089 -1.167271e-05 1.221770e-03 1.571602e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1015 CB_Lyso_126 CA_Lyso_153 1 2.221162e-02 4.477739e-04 ; 0.521691 2.754493e-01 2.887698e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1203 CB_Lyso_126 CB_Lyso_153 1 3.320984e-03 3.345008e-05 ; 0.464717 8.242831e-02 7.038507e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1204 CB_Lyso_126 C_Lyso_153 1 6.745043e-03 3.429113e-05 ; 0.414667 3.316865e-01 8.521654e-01 1.892500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1205 @@ -52747,9 +59880,23 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CG_Lyso_126 O_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.053506e-01 6.873194e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 990 CG_Lyso_126 N_Lyso_127 1 0.000000e+00 2.807203e-05 ; 0.417532 -2.807203e-05 9.526957e-01 8.149862e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 991 CG_Lyso_126 CA_Lyso_127 1 0.000000e+00 2.129391e-04 ; 0.494335 -2.129391e-04 2.266196e-02 4.539448e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 992 - CG_Lyso_126 OD1_Lyso_127 1 0.000000e+00 9.835774e-07 ; 0.315792 -9.835774e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 995 - CG_Lyso_126 OD2_Lyso_127 1 0.000000e+00 9.835774e-07 ; 0.315792 -9.835774e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 996 - CG_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.492135e-06 ; 0.364456 -5.492135e-06 4.989925e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 980 1204 + CG_Lyso_126 CB_Lyso_127 1 0.000000e+00 3.845455e-06 ; 0.353790 -3.845455e-06 0.000000e+00 4.560698e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 993 + CG_Lyso_126 CG_Lyso_127 1 0.000000e+00 9.227255e-07 ; 0.314116 -9.227255e-07 0.000000e+00 7.969825e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 994 + CG_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.988157e-07 ; 0.310363 -7.988157e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 995 + CG_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.988157e-07 ; 0.310363 -7.988157e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 996 + CG_Lyso_126 C_Lyso_127 1 0.000000e+00 2.046878e-06 ; 0.335679 -2.046878e-06 0.000000e+00 1.363806e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 997 + CG_Lyso_126 O_Lyso_127 1 0.000000e+00 8.323565e-07 ; 0.311429 -8.323565e-07 0.000000e+00 1.365183e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 998 + CG_Lyso_126 N_Lyso_128 1 0.000000e+00 5.471152e-07 ; 0.300728 -5.471152e-07 0.000000e+00 7.987852e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 999 + CG_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.276949e-06 ; 0.368535 -6.276949e-06 0.000000e+00 1.899738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1000 + CG_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.672068e-06 ; 0.343218 -2.672068e-06 0.000000e+00 1.179808e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 1001 + CG_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.295641e-06 ; 0.349270 -3.295641e-06 0.000000e+00 1.704649e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 1002 + CG_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.880803e-06 ; 0.345377 -2.880803e-06 0.000000e+00 2.932465e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1003 + CG_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.172673e-07 ; 0.307591 -7.172673e-07 0.000000e+00 2.300400e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 1004 + CG_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.172673e-07 ; 0.307591 -7.172673e-07 0.000000e+00 2.300400e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 1005 + CG_Lyso_126 C_Lyso_128 1 0.000000e+00 2.659375e-06 ; 0.343082 -2.659375e-06 0.000000e+00 1.679250e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1006 + CG_Lyso_126 O_Lyso_128 1 0.000000e+00 3.705707e-07 ; 0.291120 -3.705707e-07 0.000000e+00 5.835055e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1007 + CG_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.483369e-05 ; 0.395917 -1.483369e-05 0.000000e+00 3.519905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1009 + CG_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.651578e-06 ; 0.365326 -5.651578e-06 0.000000e+00 5.188280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 980 1010 CG_Lyso_126 C_Lyso_153 1 5.013020e-03 2.747041e-05 ; 0.419882 2.287040e-01 1.174633e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1205 CG_Lyso_126 O_Lyso_153 1 2.207929e-03 3.823594e-06 ; 0.346536 3.187413e-01 6.642651e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1206 CG_Lyso_126 N_Lyso_154 1 1.405310e-03 6.424525e-06 ; 0.407391 7.684987e-02 6.322105e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 1207 @@ -52761,90 +59908,201 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CG_Lyso_126 NH2_Lyso_154 1 7.855747e-04 2.111776e-06 ; 0.372887 7.305790e-02 5.877225e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 1215 CG_Lyso_126 C_Lyso_154 1 5.703997e-03 2.468115e-05 ; 0.403674 3.295590e-01 8.179840e-01 2.496500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1216 CG_Lyso_126 O_Lyso_154 1 1.422696e-03 1.495991e-06 ; 0.318887 3.382481e-01 9.668510e-01 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1217 - CG_Lyso_126 CA_Lyso_155 1 0.000000e+00 1.391972e-05 ; 0.393824 -1.391972e-05 9.326050e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1219 CD1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 3.390264e-06 ; 0.350095 -3.390264e-06 1.000000e+00 9.999882e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 987 CD1_Lyso_126 CH2_Lyso_126 1 0.000000e+00 3.557309e-06 ; 0.351501 -3.557309e-06 1.000000e+00 9.999954e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 988 CD1_Lyso_126 C_Lyso_126 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 8.216364e-01 9.655445e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 989 -CD1_Lyso_126 O_Lyso_126 1 0.000000e+00 4.707272e-06 ; 0.359802 -4.707272e-06 4.865000e-06 3.114002e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 990 +CD1_Lyso_126 O_Lyso_126 1 0.000000e+00 3.987962e-06 ; 0.354865 -3.987962e-06 4.865000e-06 3.114002e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 990 CD1_Lyso_126 N_Lyso_127 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.415237e-02 4.173779e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 991 CD1_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.583690e-05 ; 0.398082 -1.583690e-05 3.046120e-03 3.422837e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 992 -CD1_Lyso_126 CB_Lyso_127 1 0.000000e+00 5.754771e-06 ; 0.365877 -5.754771e-06 8.898200e-04 9.356146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 993 -CD1_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.543164e-06 ; 0.341807 -2.543164e-06 9.974425e-04 2.178205e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 994 -CD1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.163246e-06 ; 0.320238 -1.163246e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 995 -CD1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.163246e-06 ; 0.320238 -1.163246e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 996 -CD1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.527858e-05 ; 0.396893 -1.527858e-05 4.719300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1203 +CD1_Lyso_126 CB_Lyso_127 1 0.000000e+00 5.288140e-06 ; 0.363308 -5.288140e-06 8.898200e-04 9.356146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 993 +CD1_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.397073e-06 ; 0.340126 -2.397073e-06 9.974425e-04 2.178205e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 994 +CD1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.150169e-06 ; 0.319936 -1.150169e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 995 +CD1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.150169e-06 ; 0.319936 -1.150169e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 996 +CD1_Lyso_126 C_Lyso_127 1 0.000000e+00 2.736015e-06 ; 0.343896 -2.736015e-06 0.000000e+00 1.636444e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 997 +CD1_Lyso_126 O_Lyso_127 1 0.000000e+00 2.815230e-06 ; 0.344714 -2.815230e-06 0.000000e+00 1.656318e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 998 +CD1_Lyso_126 N_Lyso_128 1 0.000000e+00 1.426080e-06 ; 0.325721 -1.426080e-06 0.000000e+00 2.480693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 999 +CD1_Lyso_126 CA_Lyso_128 1 0.000000e+00 1.161146e-05 ; 0.387919 -1.161146e-05 0.000000e+00 5.955952e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1000 +CD1_Lyso_126 CB_Lyso_128 1 0.000000e+00 7.289480e-06 ; 0.373157 -7.289480e-06 0.000000e+00 3.100752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1001 +CD1_Lyso_126 CG_Lyso_128 1 0.000000e+00 8.404183e-06 ; 0.377608 -8.404183e-06 0.000000e+00 3.048005e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1002 +CD1_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.162937e-06 ; 0.337225 -2.162937e-06 0.000000e+00 1.112644e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1003 +CD1_Lyso_126 OE1_Lyso_128 1 0.000000e+00 9.544620e-07 ; 0.315002 -9.544620e-07 0.000000e+00 5.925972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 1004 +CD1_Lyso_126 OE2_Lyso_128 1 0.000000e+00 9.544620e-07 ; 0.315002 -9.544620e-07 0.000000e+00 5.925972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 1005 +CD1_Lyso_126 C_Lyso_128 1 0.000000e+00 1.183256e-06 ; 0.320693 -1.183256e-06 0.000000e+00 6.258352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1006 +CD1_Lyso_126 O_Lyso_128 1 0.000000e+00 2.954615e-06 ; 0.346105 -2.954615e-06 0.000000e+00 8.448402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1007 +CD1_Lyso_126 CA_Lyso_129 1 0.000000e+00 5.748741e-06 ; 0.365846 -5.748741e-06 0.000000e+00 5.780497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1009 +CD1_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.697709e-06 ; 0.365574 -5.697709e-06 0.000000e+00 5.530415e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 981 1010 CD1_Lyso_126 O_Lyso_153 1 1.486098e-03 3.994058e-06 ; 0.372873 1.382358e-01 2.059977e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1206 -CD1_Lyso_126 N_Lyso_154 1 0.000000e+00 1.794179e-06 ; 0.332013 -1.794179e-06 4.166250e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1207 CD1_Lyso_126 CA_Lyso_154 1 1.205216e-02 1.168551e-04 ; 0.461775 3.107577e-01 5.696697e-01 6.292500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1208 CD1_Lyso_126 CG_Lyso_154 1 3.403338e-03 2.301456e-05 ; 0.434860 1.258194e-01 1.622178e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1210 -CD1_Lyso_126 NE_Lyso_154 1 0.000000e+00 1.594309e-06 ; 0.328762 -1.594309e-06 9.915225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1212 CD1_Lyso_126 NH1_Lyso_154 1 6.061331e-04 1.130331e-06 ; 0.350838 8.125882e-02 6.881882e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1214 CD1_Lyso_126 NH2_Lyso_154 1 6.061331e-04 1.130331e-06 ; 0.350838 8.125882e-02 6.881882e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1215 CD1_Lyso_126 C_Lyso_154 1 5.716089e-03 3.054921e-05 ; 0.418135 2.673856e-01 2.472654e-01 1.112500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1216 CD1_Lyso_126 O_Lyso_154 1 1.784632e-03 2.404414e-06 ; 0.332336 3.311526e-01 8.434569e-01 2.500750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1217 CD2_Lyso_126 C_Lyso_126 1 0.000000e+00 2.604912e-05 ; 0.414938 -2.604912e-05 8.896982e-01 7.228570e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 989 +CD2_Lyso_126 O_Lyso_126 1 0.000000e+00 1.728270e-06 ; 0.330979 -1.728270e-06 0.000000e+00 1.983958e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 990 +CD2_Lyso_126 N_Lyso_127 1 0.000000e+00 1.609969e-06 ; 0.329029 -1.609969e-06 0.000000e+00 2.119990e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 991 +CD2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.138358e-05 ; 0.387278 -1.138358e-05 0.000000e+00 1.821479e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 992 +CD2_Lyso_126 CB_Lyso_127 1 0.000000e+00 3.118724e-06 ; 0.347668 -3.118724e-06 0.000000e+00 1.532838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 993 +CD2_Lyso_126 CG_Lyso_127 1 0.000000e+00 9.765810e-07 ; 0.315604 -9.765810e-07 0.000000e+00 6.565112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 994 +CD2_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.902654e-07 ; 0.310085 -7.902654e-07 0.000000e+00 4.695200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 995 +CD2_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.902654e-07 ; 0.310085 -7.902654e-07 0.000000e+00 4.695200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 996 +CD2_Lyso_126 C_Lyso_127 1 0.000000e+00 1.757856e-06 ; 0.331448 -1.757856e-06 0.000000e+00 5.772040e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 997 +CD2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.160467e-06 ; 0.320174 -1.160467e-06 0.000000e+00 8.742105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 998 +CD2_Lyso_126 N_Lyso_128 1 0.000000e+00 1.656106e-06 ; 0.329805 -1.656106e-06 0.000000e+00 2.737680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 999 +CD2_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.687802e-06 ; 0.370488 -6.687802e-06 0.000000e+00 2.069294e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1000 +CD2_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.900031e-06 ; 0.345568 -2.900031e-06 0.000000e+00 1.166015e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1001 +CD2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.340524e-06 ; 0.349664 -3.340524e-06 0.000000e+00 1.409045e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1002 +CD2_Lyso_126 CD_Lyso_128 1 0.000000e+00 3.023944e-06 ; 0.346775 -3.023944e-06 0.000000e+00 4.204830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1003 +CD2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.470867e-07 ; 0.308637 -7.470867e-07 0.000000e+00 3.078762e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 1004 +CD2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.470867e-07 ; 0.308637 -7.470867e-07 0.000000e+00 3.078762e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 1005 +CD2_Lyso_126 O_Lyso_128 1 0.000000e+00 9.657272e-07 ; 0.315310 -9.657272e-07 0.000000e+00 4.320080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1007 +CD2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.465959e-05 ; 0.395528 -1.465959e-05 0.000000e+00 3.225730e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1009 +CD2_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.510604e-06 ; 0.364558 -5.510604e-06 0.000000e+00 4.268437e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 982 1010 CD2_Lyso_126 CA_Lyso_153 1 5.677589e-03 7.188516e-05 ; 0.482776 1.121059e-01 1.245936e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1203 -CD2_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.200672e-06 ; 0.362804 -5.200672e-06 7.470050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 982 1204 CD2_Lyso_126 C_Lyso_153 1 4.989545e-03 2.776883e-05 ; 0.420968 2.241322e-01 1.075712e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1205 CD2_Lyso_126 O_Lyso_153 1 1.741553e-03 2.312985e-06 ; 0.331543 3.278238e-01 7.911230e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1206 -CD2_Lyso_126 N_Lyso_154 1 0.000000e+00 1.819358e-06 ; 0.332399 -1.819358e-06 3.735150e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 1207 CD2_Lyso_126 CA_Lyso_154 1 1.212197e-02 1.137273e-04 ; 0.459249 3.230144e-01 7.211936e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1208 -CD2_Lyso_126 CD_Lyso_154 1 0.000000e+00 6.704903e-06 ; 0.370566 -6.704903e-06 9.822625e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1211 -CD2_Lyso_126 NE_Lyso_154 1 0.000000e+00 2.464989e-06 ; 0.340919 -2.464989e-06 2.269500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 1212 -CD2_Lyso_126 CZ_Lyso_154 1 0.000000e+00 3.545858e-06 ; 0.351407 -3.545858e-06 1.326875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1213 CD2_Lyso_126 C_Lyso_154 1 5.203278e-03 3.086870e-05 ; 0.425475 2.192682e-01 9.795980e-02 5.582500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1216 CD2_Lyso_126 O_Lyso_154 1 2.353105e-03 4.882246e-06 ; 0.357133 2.835326e-01 3.373675e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1217 NE1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 2.306938e-06 ; 0.339042 -2.306938e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 987 -NE1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.537369e-05 ; 0.397098 -1.537369e-05 4.019750e-05 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1203 -NE1_Lyso_126 C_Lyso_153 1 0.000000e+00 2.298542e-06 ; 0.338939 -2.298542e-06 4.999900e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1205 +NE1_Lyso_126 C_Lyso_126 1 0.000000e+00 1.769557e-06 ; 0.331631 -1.769557e-06 0.000000e+00 2.769419e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 989 +NE1_Lyso_126 O_Lyso_126 1 0.000000e+00 5.238992e-07 ; 0.299643 -5.238992e-07 0.000000e+00 7.882586e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 990 +NE1_Lyso_126 N_Lyso_127 1 0.000000e+00 9.125701e-07 ; 0.313826 -9.125701e-07 0.000000e+00 1.130961e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 991 +NE1_Lyso_126 CA_Lyso_127 1 0.000000e+00 7.839332e-06 ; 0.375425 -7.839332e-06 0.000000e+00 1.270010e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 992 +NE1_Lyso_126 CB_Lyso_127 1 0.000000e+00 2.655690e-06 ; 0.343043 -2.655690e-06 0.000000e+00 2.373644e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 993 +NE1_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.335573e-06 ; 0.323946 -1.335573e-06 0.000000e+00 6.588595e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 994 +NE1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 6.038236e-07 ; 0.303209 -6.038236e-07 0.000000e+00 4.825962e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 995 +NE1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 6.038236e-07 ; 0.303209 -6.038236e-07 0.000000e+00 4.825962e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 996 +NE1_Lyso_126 C_Lyso_127 1 0.000000e+00 1.332107e-06 ; 0.323876 -1.332107e-06 0.000000e+00 5.110859e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 997 +NE1_Lyso_126 O_Lyso_127 1 0.000000e+00 1.117658e-06 ; 0.319173 -1.117658e-06 0.000000e+00 1.023830e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 998 +NE1_Lyso_126 N_Lyso_128 1 0.000000e+00 4.673013e-07 ; 0.296802 -4.673013e-07 0.000000e+00 5.579952e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 999 +NE1_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.861264e-06 ; 0.375512 -7.861264e-06 0.000000e+00 3.176489e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1000 +NE1_Lyso_126 CB_Lyso_128 1 0.000000e+00 7.240309e-06 ; 0.372946 -7.240309e-06 0.000000e+00 1.944351e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1001 +NE1_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.567113e-06 ; 0.364868 -5.567113e-06 0.000000e+00 2.061647e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1002 +NE1_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.330959e-06 ; 0.323852 -1.330959e-06 0.000000e+00 1.014427e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1003 +NE1_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.486615e-07 ; 0.308691 -7.486615e-07 0.000000e+00 6.553252e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 1004 +NE1_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.486615e-07 ; 0.308691 -7.486615e-07 0.000000e+00 6.553252e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 1005 +NE1_Lyso_126 C_Lyso_128 1 0.000000e+00 2.277443e-06 ; 0.338678 -2.277443e-06 0.000000e+00 3.872542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1006 +NE1_Lyso_126 O_Lyso_128 1 0.000000e+00 2.262250e-06 ; 0.338489 -2.262250e-06 0.000000e+00 6.092755e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 1007 +NE1_Lyso_126 CA_Lyso_129 1 0.000000e+00 6.360519e-06 ; 0.368942 -6.360519e-06 0.000000e+00 5.701385e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1009 +NE1_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.938705e-06 ; 0.366838 -5.938705e-06 0.000000e+00 5.938547e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 983 1010 +NE1_Lyso_126 CB_Lyso_130 1 0.000000e+00 3.714403e-06 ; 0.352769 -3.714403e-06 0.000000e+00 1.779482e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 983 1015 NE1_Lyso_126 CA_Lyso_154 1 3.712694e-03 3.773098e-05 ; 0.465409 9.133141e-02 8.353790e-03 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1208 -NE1_Lyso_126 CG_Lyso_154 1 0.000000e+00 5.149563e-06 ; 0.362505 -5.149563e-06 9.245200e-04 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1210 -NE1_Lyso_126 CZ_Lyso_154 1 0.000000e+00 3.619589e-06 ; 0.352010 -3.619589e-06 6.335000e-06 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1213 -NE1_Lyso_126 NH1_Lyso_154 1 0.000000e+00 1.436747e-06 ; 0.325923 -1.436747e-06 2.784600e-04 2.501000e-05 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 1214 -NE1_Lyso_126 NH2_Lyso_154 1 0.000000e+00 1.436747e-06 ; 0.325923 -1.436747e-06 2.784600e-04 2.501000e-05 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 1215 NE1_Lyso_126 O_Lyso_154 1 1.988829e-03 5.043005e-06 ; 0.369274 1.960854e-01 6.270611e-02 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 1217 -CE2_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.516541e-05 ; 0.396647 -1.516541e-05 4.994750e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1203 -CE2_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.892019e-06 ; 0.366597 -5.892019e-06 2.868675e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1204 -CE2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.772009e-06 ; 0.344270 -2.772009e-06 9.310750e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1205 +CE2_Lyso_126 C_Lyso_126 1 0.000000e+00 2.087036e-06 ; 0.336223 -2.087036e-06 0.000000e+00 1.706877e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 989 +CE2_Lyso_126 O_Lyso_126 1 0.000000e+00 6.170928e-07 ; 0.303759 -6.170928e-07 0.000000e+00 4.869122e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 990 +CE2_Lyso_126 N_Lyso_127 1 0.000000e+00 9.325239e-07 ; 0.314392 -9.325239e-07 0.000000e+00 4.404404e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 984 991 +CE2_Lyso_126 CA_Lyso_127 1 0.000000e+00 8.700098e-06 ; 0.378699 -8.700098e-06 0.000000e+00 6.479689e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 992 +CE2_Lyso_126 CB_Lyso_127 1 0.000000e+00 2.739057e-06 ; 0.343927 -2.739057e-06 0.000000e+00 9.274800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 993 +CE2_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.921393e-06 ; 0.345779 -2.921393e-06 0.000000e+00 3.247995e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 994 +CE2_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.226129e-07 ; 0.307781 -7.226129e-07 0.000000e+00 2.423782e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 995 +CE2_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.226129e-07 ; 0.307781 -7.226129e-07 0.000000e+00 2.423782e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 996 +CE2_Lyso_126 C_Lyso_127 1 0.000000e+00 1.416618e-06 ; 0.325540 -1.416618e-06 0.000000e+00 2.667744e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 997 +CE2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.070632e-06 ; 0.318031 -1.070632e-06 0.000000e+00 7.065551e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 998 +CE2_Lyso_126 N_Lyso_128 1 0.000000e+00 1.542451e-06 ; 0.327857 -1.542451e-06 0.000000e+00 1.672072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 984 999 +CE2_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.041724e-06 ; 0.372083 -7.041724e-06 0.000000e+00 1.965168e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1000 +CE2_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.555681e-06 ; 0.351488 -3.555681e-06 0.000000e+00 1.163535e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1001 +CE2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.701118e-06 ; 0.352664 -3.701118e-06 0.000000e+00 1.341570e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1002 +CE2_Lyso_126 CD_Lyso_128 1 0.000000e+00 9.125594e-07 ; 0.313826 -9.125594e-07 0.000000e+00 6.278732e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1003 +CE2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.612510e-07 ; 0.309120 -7.612510e-07 0.000000e+00 3.535887e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 1004 +CE2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.612510e-07 ; 0.309120 -7.612510e-07 0.000000e+00 3.535887e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 1005 +CE2_Lyso_126 C_Lyso_128 1 0.000000e+00 2.670733e-06 ; 0.343204 -2.670733e-06 0.000000e+00 1.727965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1006 +CE2_Lyso_126 O_Lyso_128 1 0.000000e+00 9.473699e-07 ; 0.314806 -9.473699e-07 0.000000e+00 3.736080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1007 +CE2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.501518e-05 ; 0.396318 -1.501518e-05 0.000000e+00 3.855147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1009 +CE2_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.650070e-06 ; 0.365318 -5.650070e-06 0.000000e+00 5.177457e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1010 +CE2_Lyso_126 CB_Lyso_130 1 0.000000e+00 4.744442e-06 ; 0.360038 -4.744442e-06 0.000000e+00 1.477907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1015 CE2_Lyso_126 O_Lyso_153 1 1.609814e-03 4.304463e-06 ; 0.372555 1.505124e-01 2.608901e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1206 CE2_Lyso_126 CA_Lyso_154 1 5.426669e-03 6.229640e-05 ; 0.474958 1.181799e-01 1.400412e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1208 -CE2_Lyso_126 CB_Lyso_154 1 0.000000e+00 7.326341e-06 ; 0.373314 -7.326341e-06 5.169575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1209 -CE2_Lyso_126 CG_Lyso_154 1 0.000000e+00 6.687492e-06 ; 0.370486 -6.687492e-06 1.000087e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1210 -CE2_Lyso_126 CD_Lyso_154 1 0.000000e+00 1.292164e-05 ; 0.391390 -1.292164e-05 1.597500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1211 -CE2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.700627e-06 ; 0.343523 -2.700627e-06 1.114390e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1216 CE2_Lyso_126 O_Lyso_154 1 1.837192e-03 5.420131e-06 ; 0.378712 1.556823e-01 2.881787e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1217 CE3_Lyso_126 C_Lyso_126 1 0.000000e+00 2.765274e-05 ; 0.417008 -2.765274e-05 3.214017e-01 3.241852e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 989 -CE3_Lyso_126 O_Lyso_126 1 0.000000e+00 3.635806e-06 ; 0.352141 -3.635806e-06 9.350000e-07 1.078355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 990 +CE3_Lyso_126 O_Lyso_126 1 0.000000e+00 2.708034e-06 ; 0.343601 -2.708034e-06 9.350000e-07 1.078355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 990 +CE3_Lyso_126 N_Lyso_127 1 0.000000e+00 1.646772e-06 ; 0.329650 -1.646772e-06 0.000000e+00 1.020954e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 991 +CE3_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.205500e-05 ; 0.389132 -1.205500e-05 0.000000e+00 1.038372e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 992 +CE3_Lyso_126 CB_Lyso_127 1 0.000000e+00 4.839334e-06 ; 0.360633 -4.839334e-06 0.000000e+00 1.836577e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 993 +CE3_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.009277e-06 ; 0.335161 -2.009277e-06 0.000000e+00 1.468350e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 994 +CE3_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.174439e-06 ; 0.320493 -1.174439e-06 0.000000e+00 1.132653e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 995 +CE3_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.174439e-06 ; 0.320493 -1.174439e-06 0.000000e+00 1.132653e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 996 +CE3_Lyso_126 C_Lyso_127 1 0.000000e+00 2.050244e-06 ; 0.335725 -2.050244e-06 0.000000e+00 4.104051e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 997 +CE3_Lyso_126 O_Lyso_127 1 0.000000e+00 2.817635e-06 ; 0.344739 -2.817635e-06 0.000000e+00 6.070201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 998 +CE3_Lyso_126 N_Lyso_128 1 0.000000e+00 5.782894e-07 ; 0.302120 -5.782894e-07 0.000000e+00 7.208490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 999 +CE3_Lyso_126 CA_Lyso_128 1 0.000000e+00 9.335904e-06 ; 0.380931 -9.335904e-06 0.000000e+00 3.843345e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1000 +CE3_Lyso_126 CB_Lyso_128 1 0.000000e+00 5.214976e-06 ; 0.362887 -5.214976e-06 0.000000e+00 2.547559e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1001 +CE3_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.759228e-06 ; 0.365901 -5.759228e-06 0.000000e+00 3.093025e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1002 +CE3_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.724759e-06 ; 0.330923 -1.724759e-06 0.000000e+00 1.584678e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1003 +CE3_Lyso_126 OE1_Lyso_128 1 0.000000e+00 9.625201e-07 ; 0.315223 -9.625201e-07 0.000000e+00 9.341922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 1004 +CE3_Lyso_126 OE2_Lyso_128 1 0.000000e+00 9.625201e-07 ; 0.315223 -9.625201e-07 0.000000e+00 9.341922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 1005 +CE3_Lyso_126 C_Lyso_128 1 0.000000e+00 2.979367e-06 ; 0.346346 -2.979367e-06 0.000000e+00 3.758433e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1006 +CE3_Lyso_126 O_Lyso_128 1 0.000000e+00 2.411672e-06 ; 0.340298 -2.411672e-06 0.000000e+00 8.321607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1007 +CE3_Lyso_126 CA_Lyso_129 1 0.000000e+00 9.964494e-06 ; 0.383005 -9.964494e-06 0.000000e+00 8.192358e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1009 CE3_Lyso_126 CB_Lyso_129 1 3.632769e-03 2.934106e-05 ; 0.447926 1.124449e-01 6.870365e-02 7.893702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1010 +CE3_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.344926e-05 ; 0.392698 -1.344926e-05 0.000000e+00 1.758500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1014 +CE3_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.204049e-06 ; 0.362823 -5.204049e-06 0.000000e+00 2.792325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1015 CE3_Lyso_126 CA_Lyso_153 1 1.319556e-02 1.595458e-04 ; 0.479082 2.728416e-01 2.746371e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1203 CE3_Lyso_126 CB_Lyso_153 1 4.286122e-03 3.049014e-05 ; 0.438547 1.506293e-01 2.614777e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1204 CE3_Lyso_126 C_Lyso_153 1 5.583863e-03 2.611902e-05 ; 0.408950 2.984370e-01 4.494272e-01 2.342000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1205 CE3_Lyso_126 O_Lyso_153 1 1.195063e-03 1.066687e-06 ; 0.310295 3.347225e-01 9.034333e-01 2.501250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1206 CE3_Lyso_126 N_Lyso_154 1 1.279362e-03 5.549144e-06 ; 0.403836 7.373961e-02 5.954830e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 1207 CE3_Lyso_126 CA_Lyso_154 1 8.818255e-03 6.407101e-05 ; 0.440095 3.034196e-01 4.946511e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1208 -CE3_Lyso_126 CD_Lyso_154 1 0.000000e+00 7.649105e-06 ; 0.374657 -7.649105e-06 3.703950e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1211 CE3_Lyso_126 C_Lyso_154 1 3.183830e-03 1.620235e-05 ; 0.414736 1.564090e-01 2.922372e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1216 CE3_Lyso_126 O_Lyso_154 1 1.011554e-03 1.408077e-06 ; 0.334148 1.816738e-01 4.751953e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1217 -CZ2_Lyso_126 O_Lyso_153 1 0.000000e+00 9.003055e-07 ; 0.313472 -9.003055e-07 8.064100e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 1206 -CZ2_Lyso_126 CA_Lyso_154 1 0.000000e+00 1.378444e-05 ; 0.393504 -1.378444e-05 9.980425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1208 -CZ2_Lyso_126 CB_Lyso_154 1 0.000000e+00 1.094338e-05 ; 0.386008 -1.094338e-05 1.232750e-05 7.717500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1209 -CZ2_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.358737e-06 ; 0.373451 -7.358737e-06 4.999450e-04 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1210 -CZ2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.787939e-06 ; 0.344435 -2.787939e-06 8.944725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 1216 -CZ3_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.840092e-06 ; 0.366326 -5.840092e-06 4.054250e-04 8.592735e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1010 +CZ2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.526758e-05 ; 0.396869 -1.526758e-05 0.000000e+00 4.375082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 992 +CZ2_Lyso_126 CB_Lyso_127 1 0.000000e+00 6.538316e-06 ; 0.369790 -6.538316e-06 0.000000e+00 1.779515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 993 +CZ2_Lyso_126 C_Lyso_127 1 0.000000e+00 3.024975e-06 ; 0.346785 -3.024975e-06 0.000000e+00 4.215760e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 997 +CZ2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.212511e-06 ; 0.321347 -1.212511e-06 0.000000e+00 2.247014e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 998 +CZ2_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.426770e-06 ; 0.369260 -6.426770e-06 0.000000e+00 1.318464e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1000 +CZ2_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.361284e-06 ; 0.349845 -3.361284e-06 0.000000e+00 8.264842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1001 +CZ2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.829339e-06 ; 0.353666 -3.829339e-06 0.000000e+00 1.108591e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1002 +CZ2_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.365946e-06 ; 0.324553 -1.365946e-06 0.000000e+00 7.596237e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 1003 +CZ2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.937530e-07 ; 0.302785 -5.937530e-07 0.000000e+00 5.562457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 986 1004 +CZ2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.937530e-07 ; 0.302785 -5.937530e-07 0.000000e+00 5.562457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 986 1005 +CZ2_Lyso_126 O_Lyso_128 1 0.000000e+00 8.899999e-07 ; 0.313172 -8.899999e-07 0.000000e+00 2.372975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 1007 +CZ2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.571447e-05 ; 0.397825 -1.571447e-05 0.000000e+00 5.473610e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1009 +CZ2_Lyso_126 CB_Lyso_129 1 0.000000e+00 4.979800e-06 ; 0.361494 -4.979800e-06 0.000000e+00 7.495885e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 986 1010 +CZ2_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.176918e-06 ; 0.362665 -5.176918e-06 0.000000e+00 2.689397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 986 1015 +CZ3_Lyso_126 C_Lyso_126 1 0.000000e+00 1.126751e-06 ; 0.319388 -1.126751e-06 0.000000e+00 1.613604e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 989 +CZ3_Lyso_126 O_Lyso_126 1 0.000000e+00 4.088295e-07 ; 0.293514 -4.088295e-07 0.000000e+00 1.485124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 990 +CZ3_Lyso_126 N_Lyso_127 1 0.000000e+00 1.757420e-06 ; 0.331441 -1.757420e-06 0.000000e+00 4.248727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 991 +CZ3_Lyso_126 CA_Lyso_127 1 0.000000e+00 7.040923e-06 ; 0.372080 -7.040923e-06 0.000000e+00 2.291850e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 992 +CZ3_Lyso_126 CB_Lyso_127 1 0.000000e+00 7.584061e-06 ; 0.374391 -7.584061e-06 0.000000e+00 5.241017e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 993 +CZ3_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.213022e-06 ; 0.321358 -1.213022e-06 0.000000e+00 6.146220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 994 +CZ3_Lyso_126 OD1_Lyso_127 1 0.000000e+00 8.004686e-07 ; 0.310417 -8.004686e-07 0.000000e+00 5.187562e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 995 +CZ3_Lyso_126 OD2_Lyso_127 1 0.000000e+00 8.004686e-07 ; 0.310417 -8.004686e-07 0.000000e+00 5.187562e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 996 +CZ3_Lyso_126 C_Lyso_127 1 0.000000e+00 1.311535e-06 ; 0.323456 -1.311535e-06 0.000000e+00 1.501031e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 997 +CZ3_Lyso_126 O_Lyso_127 1 0.000000e+00 1.271053e-06 ; 0.322612 -1.271053e-06 0.000000e+00 2.972814e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 998 +CZ3_Lyso_126 N_Lyso_128 1 0.000000e+00 1.662746e-06 ; 0.329915 -1.662746e-06 0.000000e+00 2.817685e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 999 +CZ3_Lyso_126 CA_Lyso_128 1 0.000000e+00 1.115386e-05 ; 0.386621 -1.115386e-05 0.000000e+00 2.873704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1000 +CZ3_Lyso_126 CB_Lyso_128 1 0.000000e+00 5.744223e-06 ; 0.365822 -5.744223e-06 0.000000e+00 2.027803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1001 +CZ3_Lyso_126 CG_Lyso_128 1 0.000000e+00 8.727957e-06 ; 0.378799 -8.727957e-06 0.000000e+00 2.622180e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1002 +CZ3_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.261137e-06 ; 0.338476 -2.261137e-06 0.000000e+00 1.744919e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1003 +CZ3_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.292333e-06 ; 0.323059 -1.292333e-06 0.000000e+00 1.068867e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 1004 +CZ3_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.292333e-06 ; 0.323059 -1.292333e-06 0.000000e+00 1.068867e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 1005 +CZ3_Lyso_126 C_Lyso_128 1 0.000000e+00 2.814915e-06 ; 0.344711 -2.814915e-06 0.000000e+00 2.484212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1006 +CZ3_Lyso_126 O_Lyso_128 1 0.000000e+00 9.527396e-07 ; 0.314955 -9.527396e-07 0.000000e+00 3.898220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 1007 +CZ3_Lyso_126 N_Lyso_129 1 0.000000e+00 1.523850e-06 ; 0.327526 -1.523850e-06 0.000000e+00 1.542450e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 1008 +CZ3_Lyso_126 CA_Lyso_129 1 0.000000e+00 8.000139e-06 ; 0.376061 -8.000139e-06 0.000000e+00 8.210897e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1009 +CZ3_Lyso_126 CB_Lyso_129 1 0.000000e+00 4.924069e-06 ; 0.361155 -4.924069e-06 4.054250e-04 8.592735e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1010 +CZ3_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.448299e-05 ; 0.395128 -1.448299e-05 0.000000e+00 2.952447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1014 +CZ3_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.477004e-06 ; 0.364372 -5.477004e-06 0.000000e+00 4.074442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1015 CZ3_Lyso_126 CA_Lyso_153 1 9.390348e-03 1.200842e-04 ; 0.483579 1.835767e-01 4.929178e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1203 CZ3_Lyso_126 CB_Lyso_153 1 2.761513e-03 2.239183e-05 ; 0.448219 8.514215e-02 7.415835e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1204 CZ3_Lyso_126 C_Lyso_153 1 3.011771e-03 1.418367e-05 ; 0.409413 1.598804e-01 3.124249e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1205 CZ3_Lyso_126 O_Lyso_153 1 1.878203e-03 3.092562e-06 ; 0.343634 2.851718e-01 3.481789e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 1206 -CZ3_Lyso_126 N_Lyso_154 1 0.000000e+00 1.592539e-06 ; 0.328731 -1.592539e-06 9.991650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 1207 CZ3_Lyso_126 CA_Lyso_154 1 1.853201e-03 6.347169e-06 ; 0.388248 1.352711e-01 1.945748e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1208 -CZ3_Lyso_126 CB_Lyso_154 1 0.000000e+00 6.771201e-06 ; 0.370870 -6.771201e-06 9.172475e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1209 -CZ3_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.352546e-06 ; 0.373425 -7.352546e-06 5.031525e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1210 -CH2_Lyso_126 CA_Lyso_153 1 0.000000e+00 2.043264e-05 ; 0.406625 -2.043264e-05 3.563250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1203 -CH2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.786192e-06 ; 0.344417 -2.786192e-06 8.984150e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1205 +CH2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.429903e-05 ; 0.394708 -1.429903e-05 0.000000e+00 2.692380e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 992 +CH2_Lyso_126 C_Lyso_127 1 0.000000e+00 2.906129e-06 ; 0.345629 -2.906129e-06 0.000000e+00 3.125545e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 997 +CH2_Lyso_126 O_Lyso_127 1 0.000000e+00 9.365816e-07 ; 0.314506 -9.365816e-07 0.000000e+00 1.420112e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 998 +CH2_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.257033e-06 ; 0.373018 -7.257033e-06 0.000000e+00 1.439671e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1000 +CH2_Lyso_126 CB_Lyso_128 1 0.000000e+00 4.142582e-06 ; 0.355991 -4.142582e-06 0.000000e+00 9.825685e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1001 +CH2_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.642787e-06 ; 0.359389 -4.642787e-06 0.000000e+00 1.392391e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1002 +CH2_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.771221e-06 ; 0.331657 -1.771221e-06 0.000000e+00 9.610887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1003 +CH2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 0.000000e+00 6.042767e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 988 1004 +CH2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 0.000000e+00 6.042767e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 988 1005 +CH2_Lyso_126 O_Lyso_128 1 0.000000e+00 8.543922e-07 ; 0.312108 -8.543922e-07 0.000000e+00 1.790380e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 1007 +CH2_Lyso_126 CA_Lyso_129 1 0.000000e+00 8.041694e-06 ; 0.376223 -8.041694e-06 0.000000e+00 5.750172e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1009 +CH2_Lyso_126 CB_Lyso_129 1 0.000000e+00 7.169751e-06 ; 0.372642 -7.169751e-06 0.000000e+00 7.233802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 988 1010 +CH2_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.380455e-05 ; 0.393552 -1.380455e-05 0.000000e+00 2.101302e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1014 +CH2_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.337754e-06 ; 0.363591 -5.337754e-06 0.000000e+00 3.360087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 988 1015 CH2_Lyso_126 O_Lyso_153 1 6.584609e-04 1.530042e-06 ; 0.363939 7.084295e-02 5.631992e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 1206 -CH2_Lyso_126 CB_Lyso_154 1 0.000000e+00 7.949679e-06 ; 0.375863 -7.949679e-06 2.715375e-04 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1209 -CH2_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.483297e-06 ; 0.373974 -7.483297e-06 4.395875e-04 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1210 -CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e-06 8.912800e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1216 C_Lyso_126 CG_Lyso_127 1 0.000000e+00 7.583998e-06 ; 0.374391 -7.583998e-06 9.767102e-01 9.212143e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 994 C_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.842575e-06 ; 0.344992 -2.842575e-06 4.313318e-01 3.439928e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 995 C_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.842575e-06 ; 0.344992 -2.842575e-06 4.313318e-01 3.439928e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 996 @@ -52852,10 +60110,12 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- C_Lyso_126 N_Lyso_128 1 0.000000e+00 1.441232e-06 ; 0.326008 -1.441232e-06 1.000000e+00 9.785356e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 989 999 C_Lyso_126 CA_Lyso_128 1 0.000000e+00 5.624017e-06 ; 0.365177 -5.624017e-06 1.000000e+00 8.746565e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 989 1000 C_Lyso_126 CB_Lyso_128 1 0.000000e+00 1.398721e-05 ; 0.393983 -1.398721e-05 3.078047e-01 2.458752e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1001 - C_Lyso_126 CG_Lyso_128 1 0.000000e+00 6.087389e-06 ; 0.367595 -6.087389e-06 1.289952e-03 1.960123e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1002 - C_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.979588e-07 ; 0.310336 -7.979588e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1004 - C_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.979588e-07 ; 0.310336 -7.979588e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1005 + C_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.980264e-06 ; 0.367051 -5.980264e-06 1.289952e-03 1.960123e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1002 + C_Lyso_126 CD_Lyso_128 1 0.000000e+00 7.829894e-07 ; 0.309846 -7.829894e-07 0.000000e+00 6.754932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 1003 + C_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.264006e-07 ; 0.307915 -7.264006e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1004 + C_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.264006e-07 ; 0.307915 -7.264006e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1005 C_Lyso_126 C_Lyso_128 1 3.138642e-03 1.555741e-05 ; 0.412920 1.583020e-01 9.526505e-01 4.529059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 1006 + C_Lyso_126 O_Lyso_128 1 0.000000e+00 5.159233e-07 ; 0.299260 -5.159233e-07 0.000000e+00 3.141197e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 989 1007 C_Lyso_126 N_Lyso_129 1 1.799167e-03 3.219105e-06 ; 0.348426 2.513900e-01 9.995965e-01 7.924385e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 989 1008 C_Lyso_126 CA_Lyso_129 1 4.067071e-03 1.811760e-05 ; 0.405636 2.282458e-01 9.999988e-01 1.237529e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 989 1009 C_Lyso_126 CB_Lyso_129 1 2.785577e-03 8.044136e-06 ; 0.377364 2.411520e-01 9.994509e-01 9.648517e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 989 1010 @@ -52884,9 +60144,11 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 O_Lyso_127 1 0.000000e+00 3.386173e-06 ; 0.350060 -3.386173e-06 9.999905e-01 9.658413e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 998 O_Lyso_126 N_Lyso_128 1 0.000000e+00 2.339799e-06 ; 0.339441 -2.339799e-06 9.973053e-01 8.003916e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 999 O_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.684727e-06 ; 0.370473 -6.684727e-06 9.880919e-01 6.519815e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1000 - O_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.123956e-06 ; 0.347717 -3.123956e-06 1.528000e-04 2.720211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1001 - O_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.713351e-06 ; 0.365657 -5.713351e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1004 - O_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.713351e-06 ; 0.365657 -5.713351e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1005 + O_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.432645e-06 ; 0.340544 -2.432645e-06 1.528000e-04 2.720211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1001 + O_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.228226e-06 ; 0.356599 -4.228226e-06 0.000000e+00 2.468557e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1002 + O_Lyso_126 CD_Lyso_128 1 0.000000e+00 5.499493e-07 ; 0.300857 -5.499493e-07 0.000000e+00 3.567387e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1003 + O_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.112051e-06 ; 0.362284 -5.112051e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1004 + O_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.112051e-06 ; 0.362284 -5.112051e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1005 O_Lyso_126 C_Lyso_128 1 1.626153e-03 4.076452e-06 ; 0.368570 1.621737e-01 7.613803e-01 3.359853e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1006 O_Lyso_126 O_Lyso_128 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.284456e-01 9.886950e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1007 O_Lyso_126 N_Lyso_129 1 6.469213e-04 4.614083e-07 ; 0.298909 2.267554e-01 9.916593e-01 1.262915e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1008 @@ -52897,7 +60159,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 N_Lyso_130 1 4.193944e-04 1.293389e-07 ; 0.259927 3.399820e-01 9.996541e-01 3.809325e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1013 O_Lyso_126 CA_Lyso_130 1 2.021422e-03 3.004520e-06 ; 0.337821 3.400000e-01 1.000000e+00 1.012660e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1014 O_Lyso_126 CB_Lyso_130 1 8.745162e-04 5.623372e-07 ; 0.293791 3.400000e-01 1.000000e+00 1.152173e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 990 1015 - O_Lyso_126 C_Lyso_130 1 0.000000e+00 1.202102e-06 ; 0.321116 -1.202102e-06 7.406000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1016 O_Lyso_126 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1017 O_Lyso_126 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1024 O_Lyso_126 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1029 @@ -52922,10 +60183,9 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1161 O_Lyso_126 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1172 O_Lyso_126 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1179 - O_Lyso_126 O_Lyso_150 1 0.000000e+00 3.608429e-06 ; 0.351919 -3.608429e-06 3.822725e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1187 + O_Lyso_126 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1187 O_Lyso_126 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1194 O_Lyso_126 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1201 - O_Lyso_126 CA_Lyso_153 1 0.000000e+00 5.539709e-06 ; 0.364718 -5.539709e-06 1.623050e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1203 O_Lyso_126 C_Lyso_153 1 1.345400e-03 4.253925e-06 ; 0.383110 1.063783e-01 1.115913e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1205 O_Lyso_126 O_Lyso_153 1 4.982507e-03 2.237697e-05 ; 0.406187 2.773541e-01 2.995505e-01 1.675000e-07 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1206 O_Lyso_126 N_Lyso_154 1 1.368904e-03 2.864105e-06 ; 0.357632 1.635675e-01 3.353964e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1207 @@ -52953,6 +60213,7 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- N_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.133163e-06 ; 0.362409 -5.133163e-06 5.139876e-01 1.679227e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 991 1001 N_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.606018e-05 ; 0.414952 -2.606018e-05 1.877443e-02 9.083509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 991 1002 N_Lyso_127 C_Lyso_128 1 2.632444e-03 1.299570e-05 ; 0.412642 1.333087e-01 3.706437e-01 2.850360e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1006 + N_Lyso_127 O_Lyso_128 1 0.000000e+00 1.751434e-07 ; 0.273495 -1.751434e-07 0.000000e+00 1.006264e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 991 1007 N_Lyso_127 N_Lyso_129 1 3.628098e-03 1.139799e-05 ; 0.382700 2.887152e-01 6.728626e-01 2.601007e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1008 N_Lyso_127 CA_Lyso_129 1 1.266824e-02 1.282003e-04 ; 0.465081 3.129562e-01 6.625457e-01 1.606385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 991 1009 N_Lyso_127 CB_Lyso_129 1 4.953240e-03 3.305413e-05 ; 0.433900 1.855637e-01 5.121298e-02 9.703100e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 991 1010 @@ -52967,8 +60228,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- N_Lyso_127 CZ_Lyso_154 1 3.315871e-03 1.174094e-05 ; 0.390407 2.341167e-01 1.303575e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1213 N_Lyso_127 NH1_Lyso_154 1 1.110923e-03 2.184698e-06 ; 0.353958 1.412265e-01 2.182004e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1214 N_Lyso_127 NH2_Lyso_154 1 1.110923e-03 2.184698e-06 ; 0.353958 1.412265e-01 2.182004e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1215 - N_Lyso_127 C_Lyso_154 1 0.000000e+00 2.994708e-06 ; 0.346494 -2.994708e-06 2.280000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1216 - N_Lyso_127 O_Lyso_154 1 0.000000e+00 9.244513e-07 ; 0.314164 -9.244513e-07 3.365000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 991 1217 CA_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.192022e-05 ; 0.439486 -5.192022e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 992 1001 CA_Lyso_127 CG_Lyso_128 1 0.000000e+00 6.075883e-05 ; 0.445281 -6.075883e-05 7.451646e-01 8.448493e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 992 1002 CA_Lyso_127 CD_Lyso_128 1 0.000000e+00 1.669620e-05 ; 0.399839 -1.669620e-05 3.224185e-02 5.152337e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1003 @@ -52980,6 +60239,7 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CA_Lyso_127 CA_Lyso_129 1 0.000000e+00 2.454042e-05 ; 0.412880 -2.454042e-05 9.999874e-01 4.540245e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 992 1009 CA_Lyso_127 CB_Lyso_129 1 7.005842e-03 1.270390e-04 ; 0.512562 9.658811e-02 6.252773e-01 9.747394e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 992 1010 CA_Lyso_127 C_Lyso_129 1 9.249318e-03 1.172542e-04 ; 0.482877 1.824026e-01 7.596096e-01 2.271207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1011 + CA_Lyso_127 O_Lyso_129 1 0.000000e+00 2.454084e-06 ; 0.340793 -2.454084e-06 0.000000e+00 3.037280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 992 1012 CA_Lyso_127 N_Lyso_130 1 4.359244e-03 1.822371e-05 ; 0.401363 2.606908e-01 9.999268e-01 6.628002e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1013 CA_Lyso_127 CA_Lyso_130 1 6.765351e-03 5.529952e-05 ; 0.448820 2.069185e-01 1.000000e+00 1.865469e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 992 1014 CA_Lyso_127 CB_Lyso_130 1 2.484014e-03 7.284449e-06 ; 0.378333 2.117636e-01 1.000000e+00 1.699407e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 992 1015 @@ -52997,7 +60257,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CA_Lyso_127 CZ_Lyso_154 1 2.256109e-03 3.989897e-06 ; 0.347750 3.189322e-01 6.667106e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1213 CA_Lyso_127 NH1_Lyso_154 1 1.663248e-03 2.268116e-06 ; 0.333005 3.049220e-01 5.091602e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1214 CA_Lyso_127 NH2_Lyso_154 1 1.663248e-03 2.268116e-06 ; 0.333005 3.049220e-01 5.091602e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1215 - CA_Lyso_127 O_Lyso_154 1 0.000000e+00 4.314474e-06 ; 0.357199 -4.314474e-06 1.118162e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 992 1217 CB_Lyso_127 CA_Lyso_128 1 0.000000e+00 2.827181e-05 ; 0.417779 -2.827181e-05 9.999957e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1000 CB_Lyso_127 CB_Lyso_128 1 0.000000e+00 1.596825e-05 ; 0.398356 -1.596825e-05 9.161955e-01 5.644730e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 993 1001 CB_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.592904e-05 ; 0.414778 -2.592904e-05 5.831167e-01 1.530985e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 993 1002 @@ -53005,9 +60264,16 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CB_Lyso_127 OE1_Lyso_128 1 5.440504e-04 7.594733e-07 ; 0.334307 9.743293e-02 1.146770e-02 1.758863e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 993 1004 CB_Lyso_127 OE2_Lyso_128 1 5.440504e-04 7.594733e-07 ; 0.334307 9.743293e-02 1.146770e-02 1.758863e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 993 1005 CB_Lyso_127 C_Lyso_128 1 0.000000e+00 8.631444e-05 ; 0.458501 -8.631444e-05 4.053925e-02 6.186311e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 993 1006 - CB_Lyso_127 N_Lyso_130 1 0.000000e+00 3.763283e-06 ; 0.353154 -3.763283e-06 3.115250e-05 7.800322e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1013 + CB_Lyso_127 O_Lyso_128 1 0.000000e+00 1.958293e-06 ; 0.334444 -1.958293e-06 0.000000e+00 2.353914e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1007 + CB_Lyso_127 N_Lyso_129 1 0.000000e+00 3.338201e-06 ; 0.349644 -3.338201e-06 0.000000e+00 1.294530e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1008 + CB_Lyso_127 CA_Lyso_129 1 0.000000e+00 2.786798e-05 ; 0.417278 -2.786798e-05 0.000000e+00 1.699480e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1009 + CB_Lyso_127 CB_Lyso_129 1 0.000000e+00 9.337817e-06 ; 0.380938 -9.337817e-06 0.000000e+00 7.176687e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1010 + CB_Lyso_127 C_Lyso_129 1 0.000000e+00 3.857552e-06 ; 0.353883 -3.857552e-06 0.000000e+00 3.013803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 993 1011 + CB_Lyso_127 O_Lyso_129 1 0.000000e+00 2.969529e-06 ; 0.346251 -2.969529e-06 0.000000e+00 3.830609e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1012 + CB_Lyso_127 N_Lyso_130 1 0.000000e+00 1.608978e-06 ; 0.329013 -1.608978e-06 3.115250e-05 7.800322e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1013 CB_Lyso_127 CA_Lyso_130 1 6.844411e-03 1.462204e-04 ; 0.526759 8.009479e-02 1.160600e-01 2.485036e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1014 CB_Lyso_127 CB_Lyso_130 1 6.222659e-03 6.169125e-05 ; 0.463491 1.569165e-01 4.333063e-01 2.115673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1015 + CB_Lyso_127 O_Lyso_130 1 0.000000e+00 2.048572e-06 ; 0.335702 -2.048572e-06 0.000000e+00 1.603352e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1017 CB_Lyso_127 CB_Lyso_131 1 1.134963e-02 2.606867e-04 ; 0.533158 1.235334e-01 2.739717e-02 2.542965e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1020 CB_Lyso_127 CG1_Lyso_131 1 7.488496e-03 8.884448e-05 ; 0.477572 1.577970e-01 8.246957e-02 3.959027e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1021 CB_Lyso_127 CG2_Lyso_131 1 7.488496e-03 8.884448e-05 ; 0.477572 1.577970e-01 8.246957e-02 3.959027e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1022 @@ -53027,9 +60293,16 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CG_Lyso_127 CD_Lyso_128 1 2.771939e-03 1.263568e-05 ; 0.407195 1.520228e-01 3.767059e-02 2.020935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1003 CG_Lyso_127 OE1_Lyso_128 1 8.019294e-04 2.232251e-06 ; 0.375060 7.202268e-02 5.761307e-03 5.349150e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 994 1004 CG_Lyso_127 OE2_Lyso_128 1 8.019294e-04 2.232251e-06 ; 0.375060 7.202268e-02 5.761307e-03 5.349150e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 994 1005 + CG_Lyso_127 C_Lyso_128 1 0.000000e+00 2.023519e-06 ; 0.335358 -2.023519e-06 0.000000e+00 1.127600e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1006 + CG_Lyso_127 O_Lyso_128 1 0.000000e+00 6.798660e-07 ; 0.306221 -6.798660e-07 0.000000e+00 7.027633e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1007 + CG_Lyso_127 N_Lyso_129 1 0.000000e+00 1.035617e-06 ; 0.317151 -1.035617e-06 0.000000e+00 2.782093e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1008 + CG_Lyso_127 CA_Lyso_129 1 0.000000e+00 8.963702e-06 ; 0.379642 -8.963702e-06 0.000000e+00 4.503134e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1009 + CG_Lyso_127 CB_Lyso_129 1 0.000000e+00 3.580483e-06 ; 0.351691 -3.580483e-06 0.000000e+00 2.813117e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1010 + CG_Lyso_127 C_Lyso_129 1 0.000000e+00 3.039665e-06 ; 0.346925 -3.039665e-06 0.000000e+00 4.374600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1011 + CG_Lyso_127 O_Lyso_129 1 0.000000e+00 4.467005e-07 ; 0.295689 -4.467005e-07 0.000000e+00 9.095572e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1012 + CG_Lyso_127 N_Lyso_130 1 0.000000e+00 1.535621e-06 ; 0.327736 -1.535621e-06 0.000000e+00 1.623257e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1013 CG_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.982469e-06 ; 0.354824 -3.982469e-06 3.316162e-03 7.909630e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1014 CG_Lyso_127 CB_Lyso_130 1 0.000000e+00 2.951352e-05 ; 0.419278 -2.951352e-05 1.768148e-02 1.122100e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1015 - CG_Lyso_127 CA_Lyso_131 1 0.000000e+00 1.464222e-05 ; 0.395489 -1.464222e-05 6.492500e-04 5.293075e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1019 CG_Lyso_127 CB_Lyso_131 1 3.964203e-03 4.602131e-05 ; 0.475847 8.536756e-02 9.012132e-03 1.743465e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1020 CG_Lyso_127 CG1_Lyso_131 1 1.300181e-03 4.067321e-06 ; 0.382429 1.039056e-01 2.017046e-02 2.731362e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1021 CG_Lyso_127 CG2_Lyso_131 1 1.300181e-03 4.067321e-06 ; 0.382429 1.039056e-01 2.017046e-02 2.731362e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1022 @@ -53041,7 +60314,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CG_Lyso_127 CZ_Lyso_154 1 2.328463e-03 4.699445e-06 ; 0.355492 2.884246e-01 3.706683e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1213 CG_Lyso_127 NH1_Lyso_154 1 9.363601e-04 7.528785e-07 ; 0.304939 2.911394e-01 3.905468e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1214 CG_Lyso_127 NH2_Lyso_154 1 9.363601e-04 7.528785e-07 ; 0.304939 2.911394e-01 3.905468e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1215 - CG_Lyso_127 O_Lyso_154 1 0.000000e+00 9.589415e-07 ; 0.315125 -9.589415e-07 5.070875e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1217 OD1_Lyso_127 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 995 995 OD1_Lyso_127 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 995 996 OD1_Lyso_127 C_Lyso_127 1 0.000000e+00 1.062314e-06 ; 0.317825 -1.062314e-06 5.741395e-01 5.165272e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 997 @@ -53053,12 +60325,16 @@ OD1_Lyso_127 CG_Lyso_128 1 6.588994e-04 7.555111e-07 ; 0.323522 1.436605e- OD1_Lyso_127 CD_Lyso_128 1 1.211910e-03 2.783964e-06 ; 0.363244 1.318916e-01 2.763042e-02 2.183600e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1003 OD1_Lyso_127 OE1_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 995 1004 OD1_Lyso_127 OE2_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 995 1005 -OD1_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1007 -OD1_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1012 -OD1_Lyso_127 CA_Lyso_130 1 0.000000e+00 4.022118e-06 ; 0.355117 -4.022118e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1014 +OD1_Lyso_127 C_Lyso_128 1 0.000000e+00 4.988306e-07 ; 0.298421 -4.988306e-07 0.000000e+00 4.548900e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1006 +OD1_Lyso_127 O_Lyso_128 1 0.000000e+00 7.631663e-06 ; 0.374586 -7.631663e-06 0.000000e+00 1.139973e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1007 +OD1_Lyso_127 N_Lyso_129 1 0.000000e+00 1.049781e-06 ; 0.317511 -1.049781e-06 0.000000e+00 1.794346e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 995 1008 +OD1_Lyso_127 CA_Lyso_129 1 0.000000e+00 3.236770e-06 ; 0.348746 -3.236770e-06 0.000000e+00 2.775925e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1009 +OD1_Lyso_127 CB_Lyso_129 1 0.000000e+00 2.452284e-06 ; 0.340772 -2.452284e-06 0.000000e+00 2.125926e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1010 +OD1_Lyso_127 C_Lyso_129 1 0.000000e+00 7.658251e-07 ; 0.309275 -7.658251e-07 0.000000e+00 3.697550e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1011 +OD1_Lyso_127 O_Lyso_129 1 0.000000e+00 7.397691e-06 ; 0.373615 -7.397691e-06 0.000000e+00 1.976986e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1012 +OD1_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.943159e-06 ; 0.354531 -3.943159e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1014 OD1_Lyso_127 CB_Lyso_130 1 0.000000e+00 3.278974e-06 ; 0.349123 -3.278974e-06 1.177749e-02 5.779932e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1015 -OD1_Lyso_127 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1017 -OD1_Lyso_127 CA_Lyso_131 1 0.000000e+00 5.768334e-06 ; 0.365949 -5.768334e-06 1.334250e-05 3.599900e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1019 +OD1_Lyso_127 O_Lyso_130 1 0.000000e+00 2.474794e-06 ; 0.341032 -2.474794e-06 0.000000e+00 1.632417e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1017 OD1_Lyso_127 CG1_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1021 OD1_Lyso_127 CG2_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1022 OD1_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1024 @@ -53118,12 +60394,16 @@ OD2_Lyso_127 CG_Lyso_128 1 6.588994e-04 7.555111e-07 ; 0.323522 1.436605e- OD2_Lyso_127 CD_Lyso_128 1 1.211910e-03 2.783964e-06 ; 0.363244 1.318916e-01 2.763042e-02 2.183600e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1003 OD2_Lyso_127 OE1_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 996 1004 OD2_Lyso_127 OE2_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 996 1005 -OD2_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1007 -OD2_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1012 -OD2_Lyso_127 CA_Lyso_130 1 0.000000e+00 4.022118e-06 ; 0.355117 -4.022118e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1014 +OD2_Lyso_127 C_Lyso_128 1 0.000000e+00 4.988306e-07 ; 0.298421 -4.988306e-07 0.000000e+00 4.548900e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1006 +OD2_Lyso_127 O_Lyso_128 1 0.000000e+00 7.631663e-06 ; 0.374586 -7.631663e-06 0.000000e+00 1.139973e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1007 +OD2_Lyso_127 N_Lyso_129 1 0.000000e+00 1.049781e-06 ; 0.317511 -1.049781e-06 0.000000e+00 1.794346e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 996 1008 +OD2_Lyso_127 CA_Lyso_129 1 0.000000e+00 3.236770e-06 ; 0.348746 -3.236770e-06 0.000000e+00 2.775925e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1009 +OD2_Lyso_127 CB_Lyso_129 1 0.000000e+00 2.452284e-06 ; 0.340772 -2.452284e-06 0.000000e+00 2.125926e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1010 +OD2_Lyso_127 C_Lyso_129 1 0.000000e+00 7.658251e-07 ; 0.309275 -7.658251e-07 0.000000e+00 3.697550e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1011 +OD2_Lyso_127 O_Lyso_129 1 0.000000e+00 7.397691e-06 ; 0.373615 -7.397691e-06 0.000000e+00 1.976986e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1012 +OD2_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.943159e-06 ; 0.354531 -3.943159e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1014 OD2_Lyso_127 CB_Lyso_130 1 0.000000e+00 3.278974e-06 ; 0.349123 -3.278974e-06 1.177749e-02 5.779932e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1015 -OD2_Lyso_127 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1017 -OD2_Lyso_127 CA_Lyso_131 1 0.000000e+00 5.768334e-06 ; 0.365949 -5.768334e-06 1.334250e-05 3.599900e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1019 +OD2_Lyso_127 O_Lyso_130 1 0.000000e+00 2.474794e-06 ; 0.341032 -2.474794e-06 0.000000e+00 1.632417e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1017 OD2_Lyso_127 CG1_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1021 OD2_Lyso_127 CG2_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1022 OD2_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1024 @@ -53182,6 +60462,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_127 CA_Lyso_129 1 0.000000e+00 4.783416e-06 ; 0.360284 -4.783416e-06 1.000000e+00 7.483428e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1009 C_Lyso_127 CB_Lyso_129 1 0.000000e+00 1.024433e-05 ; 0.383890 -1.024433e-05 3.091497e-01 1.533600e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1010 C_Lyso_127 C_Lyso_129 1 3.282527e-03 1.476683e-05 ; 0.406300 1.824187e-01 9.536295e-01 2.850441e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 997 1011 + C_Lyso_127 O_Lyso_129 1 0.000000e+00 4.844480e-07 ; 0.297694 -4.844480e-07 0.000000e+00 2.509557e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 997 1012 C_Lyso_127 N_Lyso_130 1 1.582984e-03 2.416552e-06 ; 0.339328 2.592371e-01 9.992998e-01 6.811752e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 997 1013 C_Lyso_127 CA_Lyso_130 1 4.025695e-03 1.677783e-05 ; 0.401158 2.414827e-01 9.997821e-01 9.590500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1014 C_Lyso_127 CB_Lyso_130 1 2.662250e-03 7.105599e-06 ; 0.372442 2.493659e-01 9.990102e-01 8.234290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1015 @@ -53191,8 +60472,6 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_127 CB_Lyso_131 1 8.813565e-03 5.735226e-05 ; 0.432082 3.386044e-01 9.735032e-01 4.507775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1020 C_Lyso_127 CG1_Lyso_131 1 5.563927e-03 2.315565e-05 ; 0.401063 3.342303e-01 8.949171e-01 8.418950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1021 C_Lyso_127 CG2_Lyso_131 1 5.563927e-03 2.315565e-05 ; 0.401063 3.342303e-01 8.949171e-01 8.418950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1022 - C_Lyso_127 CA_Lyso_154 1 0.000000e+00 2.953110e-05 ; 0.419298 -2.953110e-05 3.725000e-07 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1208 - C_Lyso_127 CB_Lyso_154 1 0.000000e+00 7.182705e-06 ; 0.372698 -7.182705e-06 5.996375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1209 C_Lyso_127 CG_Lyso_154 1 9.151848e-03 8.330576e-05 ; 0.456942 2.513522e-01 1.816237e-01 2.267500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1210 C_Lyso_127 CD_Lyso_154 1 8.706815e-03 6.631774e-05 ; 0.443570 2.857781e-01 3.522644e-01 2.285750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1211 C_Lyso_127 NE_Lyso_154 1 3.452098e-03 1.494769e-05 ; 0.403721 1.993114e-01 6.672209e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 997 1212 @@ -53222,7 +60501,6 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_127 CB_Lyso_131 1 1.729099e-03 2.198487e-06 ; 0.329143 3.399819e-01 9.996526e-01 7.611375e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 998 1020 O_Lyso_127 CG1_Lyso_131 1 1.182977e-03 1.041161e-06 ; 0.309569 3.360276e-01 9.264089e-01 1.251070e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 998 1021 O_Lyso_127 CG2_Lyso_131 1 1.182977e-03 1.041161e-06 ; 0.309569 3.360276e-01 9.264089e-01 1.251070e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 998 1022 - O_Lyso_127 C_Lyso_131 1 0.000000e+00 1.240569e-06 ; 0.321960 -1.240569e-06 5.462750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 998 1023 O_Lyso_127 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1024 O_Lyso_127 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1029 O_Lyso_127 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1032 @@ -53273,6 +60551,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_128 CA_Lyso_129 1 0.000000e+00 4.013260e-06 ; 0.355052 -4.013260e-06 9.999992e-01 9.999563e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 999 1009 N_Lyso_128 CB_Lyso_129 1 0.000000e+00 3.960687e-06 ; 0.354662 -3.960687e-06 4.539217e-01 1.851743e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 999 1010 N_Lyso_128 C_Lyso_129 1 2.436326e-03 1.165005e-05 ; 0.410455 1.273747e-01 5.271458e-01 4.544272e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 999 1011 + N_Lyso_128 O_Lyso_129 1 0.000000e+00 2.374850e-07 ; 0.280524 -2.374850e-07 0.000000e+00 2.131670e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 999 1012 N_Lyso_128 N_Lyso_130 1 2.813399e-03 8.323856e-06 ; 0.378892 2.377267e-01 7.966224e-01 8.214420e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 999 1013 N_Lyso_128 CA_Lyso_130 1 1.035092e-02 1.028757e-04 ; 0.463684 2.603662e-01 7.296843e-01 4.867007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 999 1014 N_Lyso_128 CB_Lyso_130 1 4.600176e-03 3.174429e-05 ; 0.436330 1.666569e-01 7.239131e-02 2.930485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 999 1015 @@ -53290,6 +60569,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.417414e-05 ; 0.412363 -2.417414e-05 1.000000e+00 4.295499e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1014 CA_Lyso_128 CB_Lyso_130 1 6.962806e-03 1.222288e-04 ; 0.509798 9.915967e-02 7.752092e-01 1.150123e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1000 1015 CA_Lyso_128 C_Lyso_130 1 1.042583e-02 1.384417e-04 ; 0.486623 1.962881e-01 7.376657e-01 1.688438e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1000 1016 + CA_Lyso_128 O_Lyso_130 1 0.000000e+00 2.315011e-06 ; 0.339140 -2.315011e-06 0.000000e+00 2.321591e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1000 1017 CA_Lyso_128 N_Lyso_131 1 6.206348e-03 3.017496e-05 ; 0.411593 3.191285e-01 9.997520e-01 2.152507e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1000 1018 CA_Lyso_128 CA_Lyso_131 1 1.065293e-02 1.107796e-04 ; 0.467195 2.561051e-01 1.000000e+00 7.239967e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1019 CA_Lyso_128 CB_Lyso_131 1 4.885832e-03 2.559125e-05 ; 0.416734 2.331983e-01 9.999687e-01 1.125005e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1020 @@ -53305,23 +60585,36 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_128 CA_Lyso_129 1 0.000000e+00 2.754776e-05 ; 0.416876 -2.754776e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1009 CB_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.908055e-05 ; 0.404311 -1.908055e-05 8.020786e-01 3.623869e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1010 CB_Lyso_128 C_Lyso_129 1 0.000000e+00 7.321144e-05 ; 0.452253 -7.321144e-05 5.617422e-02 5.379808e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1011 + CB_Lyso_128 O_Lyso_129 1 0.000000e+00 1.955067e-06 ; 0.334398 -1.955067e-06 0.000000e+00 2.444131e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1012 + CB_Lyso_128 N_Lyso_130 1 0.000000e+00 3.244789e-06 ; 0.348818 -3.244789e-06 0.000000e+00 1.128704e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1001 1013 + CB_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.686389e-05 ; 0.416004 -2.686389e-05 0.000000e+00 1.377439e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1014 + CB_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.008740e-05 ; 0.383397 -1.008740e-05 0.000000e+00 6.915602e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1015 + CB_Lyso_128 C_Lyso_130 1 0.000000e+00 3.055148e-06 ; 0.347072 -3.055148e-06 0.000000e+00 1.637972e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1016 + CB_Lyso_128 O_Lyso_130 1 0.000000e+00 2.321765e-06 ; 0.339223 -2.321765e-06 0.000000e+00 2.358766e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1017 + CB_Lyso_128 N_Lyso_131 1 0.000000e+00 3.768526e-06 ; 0.353195 -3.768526e-06 0.000000e+00 1.698567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1001 1018 CB_Lyso_128 CA_Lyso_131 1 0.000000e+00 8.498833e-05 ; 0.457910 -8.498833e-05 2.796499e-02 8.246400e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1019 CB_Lyso_128 CB_Lyso_131 1 1.305666e-02 2.206937e-04 ; 0.506594 1.931143e-01 4.545535e-01 1.105947e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1020 CB_Lyso_128 CG1_Lyso_131 1 5.097722e-03 3.502841e-05 ; 0.436021 1.854692e-01 4.060331e-01 1.144459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1021 CB_Lyso_128 CG2_Lyso_131 1 5.097722e-03 3.502841e-05 ; 0.436021 1.854692e-01 4.060331e-01 1.144459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1022 CB_Lyso_128 CB_Lyso_132 1 8.093524e-03 1.319496e-04 ; 0.503553 1.241101e-01 1.569691e-02 9.110025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1001 1027 CB_Lyso_128 CG_Lyso_132 1 3.760870e-03 3.590260e-05 ; 0.460581 9.848965e-02 9.587487e-03 4.930100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1028 - CB_Lyso_128 OD1_Lyso_132 1 0.000000e+00 2.176991e-06 ; 0.337407 -2.176991e-06 8.535000e-04 4.823000e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1029 CB_Lyso_128 ND2_Lyso_132 1 5.188717e-03 2.438448e-05 ; 0.409269 2.760237e-01 3.724516e-01 1.838007e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1001 1030 CG_Lyso_128 O_Lyso_128 1 0.000000e+00 5.617582e-06 ; 0.365143 -5.617582e-06 9.846060e-01 9.721892e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1007 CG_Lyso_128 N_Lyso_129 1 0.000000e+00 2.616846e-05 ; 0.415096 -2.616846e-05 9.997835e-01 9.907622e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1008 CG_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.362187e-04 ; 0.476270 -1.362187e-04 7.784245e-01 8.167044e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1009 CG_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.331723e-04 ; 0.475373 -1.331723e-04 6.451157e-03 1.324344e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1010 + CG_Lyso_128 C_Lyso_129 1 0.000000e+00 6.412268e-06 ; 0.369191 -6.412268e-06 0.000000e+00 2.713811e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1011 + CG_Lyso_128 O_Lyso_129 1 0.000000e+00 3.421396e-06 ; 0.350362 -3.421396e-06 0.000000e+00 1.823568e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1012 + CG_Lyso_128 N_Lyso_130 1 0.000000e+00 3.649770e-06 ; 0.352254 -3.649770e-06 0.000000e+00 7.048453e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1013 + CG_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.954491e-05 ; 0.419315 -2.954491e-05 0.000000e+00 1.267804e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1014 + CG_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.438478e-05 ; 0.394904 -1.438478e-05 0.000000e+00 6.976343e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1015 + CG_Lyso_128 C_Lyso_130 1 0.000000e+00 3.269593e-06 ; 0.349039 -3.269593e-06 0.000000e+00 1.336290e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1016 + CG_Lyso_128 O_Lyso_130 1 0.000000e+00 3.255612e-06 ; 0.348915 -3.255612e-06 0.000000e+00 1.833956e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1017 + CG_Lyso_128 N_Lyso_131 1 0.000000e+00 3.786054e-06 ; 0.353331 -3.786054e-06 0.000000e+00 1.752392e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1018 CG_Lyso_128 CA_Lyso_131 1 0.000000e+00 7.761345e-05 ; 0.454459 -7.761345e-05 2.428712e-02 8.181462e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1019 CG_Lyso_128 CB_Lyso_131 1 8.798528e-03 1.170388e-04 ; 0.486766 1.653599e-01 2.588611e-01 1.074381e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1020 CG_Lyso_128 CG1_Lyso_131 1 3.084164e-03 1.397003e-05 ; 0.406765 1.702227e-01 3.221443e-01 1.217598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1021 CG_Lyso_128 CG2_Lyso_131 1 3.084164e-03 1.397003e-05 ; 0.406765 1.702227e-01 3.221443e-01 1.217598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1022 - CG_Lyso_128 N_Lyso_132 1 0.000000e+00 4.971399e-06 ; 0.361443 -4.971399e-06 1.436925e-04 4.358000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1025 CG_Lyso_128 CA_Lyso_132 1 9.842914e-03 2.211539e-04 ; 0.531205 1.095198e-01 1.185451e-02 4.642825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1026 CG_Lyso_128 CB_Lyso_132 1 1.211557e-02 1.654550e-04 ; 0.488903 2.217931e-01 1.028368e-01 1.425275e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1002 1027 CG_Lyso_128 CG_Lyso_132 1 6.980948e-03 4.977602e-05 ; 0.438717 2.447646e-01 1.600001e-01 1.000332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1028 @@ -53330,26 +60623,40 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CD_Lyso_128 C_Lyso_128 1 0.000000e+00 3.532432e-06 ; 0.351296 -3.532432e-06 5.953281e-01 7.282003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1006 CD_Lyso_128 O_Lyso_128 1 0.000000e+00 9.218678e-07 ; 0.314091 -9.218678e-07 1.221883e-01 1.275485e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1007 CD_Lyso_128 N_Lyso_129 1 0.000000e+00 1.351585e-06 ; 0.324268 -1.351585e-06 2.044807e-03 1.076676e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1003 1008 - CD_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.649900e-05 ; 0.399443 -1.649900e-05 3.469000e-05 7.245805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1009 - CD_Lyso_128 CA_Lyso_131 1 0.000000e+00 1.531779e-05 ; 0.396978 -1.531779e-05 1.212030e-03 3.773992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1019 + CD_Lyso_128 CA_Lyso_129 1 0.000000e+00 9.064750e-06 ; 0.379997 -9.064750e-06 3.469000e-05 7.245805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1009 + CD_Lyso_128 CB_Lyso_129 1 0.000000e+00 5.610090e-06 ; 0.365102 -5.610090e-06 0.000000e+00 4.898695e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1010 + CD_Lyso_128 C_Lyso_129 1 0.000000e+00 7.936283e-07 ; 0.310195 -7.936283e-07 0.000000e+00 7.048032e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1011 + CD_Lyso_128 O_Lyso_129 1 0.000000e+00 4.794406e-07 ; 0.297437 -4.794406e-07 0.000000e+00 2.503126e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1012 + CD_Lyso_128 N_Lyso_130 1 0.000000e+00 1.769505e-06 ; 0.331630 -1.769505e-06 0.000000e+00 4.477410e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1003 1013 + CD_Lyso_128 CA_Lyso_130 1 0.000000e+00 7.190311e-06 ; 0.372731 -7.190311e-06 0.000000e+00 2.215922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1014 + CD_Lyso_128 CB_Lyso_130 1 0.000000e+00 4.236464e-06 ; 0.356657 -4.236464e-06 0.000000e+00 2.780708e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1015 + CD_Lyso_128 C_Lyso_130 1 0.000000e+00 2.787394e-06 ; 0.344429 -2.787394e-06 0.000000e+00 2.317910e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1016 + CD_Lyso_128 O_Lyso_130 1 0.000000e+00 4.585463e-07 ; 0.296334 -4.585463e-07 0.000000e+00 6.847030e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1017 + CD_Lyso_128 CA_Lyso_131 1 0.000000e+00 1.497274e-05 ; 0.396225 -1.497274e-05 1.212030e-03 3.773992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1019 CD_Lyso_128 CB_Lyso_131 1 4.026938e-03 3.071328e-05 ; 0.443668 1.319969e-01 7.681624e-02 6.058412e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1020 CD_Lyso_128 CG1_Lyso_131 1 9.258461e-04 1.587699e-06 ; 0.345970 1.349738e-01 1.112063e-01 8.282417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1021 CD_Lyso_128 CG2_Lyso_131 1 9.258461e-04 1.587699e-06 ; 0.345970 1.349738e-01 1.112063e-01 8.282417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1022 - CD_Lyso_128 CB_Lyso_132 1 0.000000e+00 6.874952e-06 ; 0.371341 -6.874952e-06 9.958550e-04 1.741330e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1003 1027 + CD_Lyso_128 CB_Lyso_132 1 0.000000e+00 6.517316e-06 ; 0.369691 -6.517316e-06 9.958550e-04 1.741330e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1003 1027 CD_Lyso_128 CG_Lyso_132 1 1.404081e-03 6.849390e-06 ; 0.411822 7.195691e-02 5.754020e-03 1.036317e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1028 CD_Lyso_128 ND2_Lyso_132 1 1.893561e-03 4.355277e-06 ; 0.363320 2.058178e-01 1.753828e-01 3.341745e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1003 1030 OE1_Lyso_128 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1004 1004 OE1_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1004 1005 OE1_Lyso_128 C_Lyso_128 1 0.000000e+00 2.383396e-06 ; 0.339964 -2.383396e-06 6.864961e-02 4.057345e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1004 1006 OE1_Lyso_128 O_Lyso_128 1 0.000000e+00 5.963337e-06 ; 0.366965 -5.963337e-06 1.341441e-01 1.207329e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1007 -OE1_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1012 -OE1_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1017 -OE1_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.311500e-06 ; 0.357179 -4.311500e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1019 +OE1_Lyso_128 N_Lyso_129 1 0.000000e+00 5.141245e-07 ; 0.299173 -5.141245e-07 0.000000e+00 1.596971e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1004 1008 +OE1_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.698368e-06 ; 0.330498 -1.698368e-06 0.000000e+00 1.091048e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1009 +OE1_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.270578e-06 ; 0.322602 -1.270578e-06 0.000000e+00 1.916845e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1010 +OE1_Lyso_128 C_Lyso_129 1 0.000000e+00 7.180823e-07 ; 0.307620 -7.180823e-07 0.000000e+00 2.318797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1004 1011 +OE1_Lyso_128 O_Lyso_129 1 0.000000e+00 4.663959e-06 ; 0.359525 -4.663959e-06 0.000000e+00 4.717741e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1012 +OE1_Lyso_128 N_Lyso_130 1 0.000000e+00 3.962555e-07 ; 0.292751 -3.962555e-07 0.000000e+00 1.641780e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1004 1013 +OE1_Lyso_128 CA_Lyso_130 1 0.000000e+00 1.553952e-06 ; 0.328060 -1.553952e-06 0.000000e+00 8.782660e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1014 +OE1_Lyso_128 CB_Lyso_130 1 0.000000e+00 2.086054e-06 ; 0.336210 -2.086054e-06 0.000000e+00 1.370457e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1015 +OE1_Lyso_128 O_Lyso_130 1 0.000000e+00 4.687671e-06 ; 0.359677 -4.687671e-06 0.000000e+00 1.469327e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1017 +OE1_Lyso_128 CA_Lyso_131 1 0.000000e+00 3.578127e-06 ; 0.351672 -3.578127e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1019 OE1_Lyso_128 CB_Lyso_131 1 1.303356e-03 3.939275e-06 ; 0.380241 1.078078e-01 3.114719e-02 3.912662e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1020 OE1_Lyso_128 CG1_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1021 OE1_Lyso_128 CG2_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1022 OE1_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1024 -OE1_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.626949e-06 ; 0.342732 -2.626949e-06 2.663250e-05 1.401640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1004 1027 OE1_Lyso_128 OD1_Lyso_132 1 0.000000e+00 6.486747e-06 ; 0.369546 -6.486747e-06 9.452178e-03 4.695890e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1029 OE1_Lyso_128 ND2_Lyso_132 1 3.164681e-04 1.615539e-07 ; 0.282704 1.549824e-01 4.574255e-02 2.318125e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 1004 1030 OE1_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1032 @@ -53392,14 +60699,20 @@ OE1_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- OE2_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1005 1005 OE2_Lyso_128 C_Lyso_128 1 0.000000e+00 2.383396e-06 ; 0.339964 -2.383396e-06 6.864961e-02 4.057345e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1005 1006 OE2_Lyso_128 O_Lyso_128 1 0.000000e+00 5.963337e-06 ; 0.366965 -5.963337e-06 1.341441e-01 1.207329e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1007 -OE2_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1012 -OE2_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1017 -OE2_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.311500e-06 ; 0.357179 -4.311500e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1019 +OE2_Lyso_128 N_Lyso_129 1 0.000000e+00 5.141245e-07 ; 0.299173 -5.141245e-07 0.000000e+00 1.596971e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1005 1008 +OE2_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.698368e-06 ; 0.330498 -1.698368e-06 0.000000e+00 1.091048e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1009 +OE2_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.270578e-06 ; 0.322602 -1.270578e-06 0.000000e+00 1.916845e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1010 +OE2_Lyso_128 C_Lyso_129 1 0.000000e+00 7.180823e-07 ; 0.307620 -7.180823e-07 0.000000e+00 2.318797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1005 1011 +OE2_Lyso_128 O_Lyso_129 1 0.000000e+00 4.663959e-06 ; 0.359525 -4.663959e-06 0.000000e+00 4.717741e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1012 +OE2_Lyso_128 N_Lyso_130 1 0.000000e+00 3.962555e-07 ; 0.292751 -3.962555e-07 0.000000e+00 1.641780e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1005 1013 +OE2_Lyso_128 CA_Lyso_130 1 0.000000e+00 1.553952e-06 ; 0.328060 -1.553952e-06 0.000000e+00 8.782660e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1014 +OE2_Lyso_128 CB_Lyso_130 1 0.000000e+00 2.086054e-06 ; 0.336210 -2.086054e-06 0.000000e+00 1.370457e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1015 +OE2_Lyso_128 O_Lyso_130 1 0.000000e+00 4.687671e-06 ; 0.359677 -4.687671e-06 0.000000e+00 1.469327e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1017 +OE2_Lyso_128 CA_Lyso_131 1 0.000000e+00 3.578127e-06 ; 0.351672 -3.578127e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1019 OE2_Lyso_128 CB_Lyso_131 1 1.303356e-03 3.939275e-06 ; 0.380241 1.078078e-01 3.114719e-02 3.912662e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1020 OE2_Lyso_128 CG1_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1021 OE2_Lyso_128 CG2_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1022 OE2_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1024 -OE2_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.626949e-06 ; 0.342732 -2.626949e-06 2.663250e-05 1.401640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1005 1027 OE2_Lyso_128 OD1_Lyso_132 1 0.000000e+00 6.486747e-06 ; 0.369546 -6.486747e-06 9.452178e-03 4.695890e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1029 OE2_Lyso_128 ND2_Lyso_132 1 3.164681e-04 1.615539e-07 ; 0.282704 1.549824e-01 4.574255e-02 2.318125e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 1005 1030 OE2_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1032 @@ -53444,6 +60757,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_128 CA_Lyso_130 1 0.000000e+00 4.716943e-06 ; 0.359864 -4.716943e-06 1.000000e+00 7.471104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1014 C_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.051063e-05 ; 0.384712 -1.051063e-05 4.523659e-01 1.656559e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1006 1015 C_Lyso_128 C_Lyso_130 1 3.579276e-03 1.725521e-05 ; 0.411012 1.856138e-01 9.729177e-01 2.734680e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1006 1016 + C_Lyso_128 O_Lyso_130 1 0.000000e+00 4.809110e-07 ; 0.297513 -4.809110e-07 0.000000e+00 2.304330e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1006 1017 C_Lyso_128 N_Lyso_131 1 2.124620e-03 3.849720e-06 ; 0.349160 2.931388e-01 9.995466e-01 3.548545e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1006 1018 C_Lyso_128 CA_Lyso_131 1 5.981961e-03 3.113340e-05 ; 0.416291 2.873430e-01 9.999956e-01 3.968995e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1019 C_Lyso_128 CB_Lyso_131 1 4.814093e-03 2.182885e-05 ; 0.406836 2.654227e-01 9.997313e-01 6.049970e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1020 @@ -53478,9 +60792,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_128 CG_Lyso_132 1 9.645245e-04 7.858996e-07 ; 0.305616 2.959372e-01 4.283197e-01 1.399975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1007 1028 O_Lyso_128 OD1_Lyso_132 1 1.132557e-03 1.144890e-06 ; 0.316799 2.800891e-01 3.528980e-01 1.610470e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1007 1029 O_Lyso_128 ND2_Lyso_132 1 3.072376e-04 8.092940e-08 ; 0.253185 2.915966e-01 3.939981e-01 9.015725e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1007 1030 - O_Lyso_128 C_Lyso_132 1 0.000000e+00 9.117027e-07 ; 0.313801 -9.117027e-07 7.368775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1007 1031 O_Lyso_128 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1032 - O_Lyso_128 N_Lyso_133 1 0.000000e+00 6.952557e-07 ; 0.306793 -6.952557e-07 7.654000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1007 1033 O_Lyso_128 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1040 O_Lyso_128 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1045 O_Lyso_128 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1054 @@ -53520,6 +60832,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_129 CA_Lyso_130 1 0.000000e+00 4.705591e-06 ; 0.359792 -4.705591e-06 9.999822e-01 9.999273e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1014 N_Lyso_129 CB_Lyso_130 1 0.000000e+00 4.425860e-06 ; 0.357959 -4.425860e-06 3.959179e-01 1.951315e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1008 1015 N_Lyso_129 C_Lyso_130 1 2.072067e-03 1.068939e-05 ; 0.415679 1.004141e-01 2.119384e-01 3.069387e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1008 1016 + N_Lyso_129 O_Lyso_130 1 0.000000e+00 2.011840e-07 ; 0.276673 -2.011840e-07 0.000000e+00 1.346763e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1008 1017 N_Lyso_129 N_Lyso_131 1 3.512520e-03 1.233356e-05 ; 0.389863 2.500859e-01 4.356218e-01 3.541185e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1008 1018 N_Lyso_129 CA_Lyso_131 1 1.199484e-02 1.322922e-04 ; 0.471799 2.718910e-01 2.696590e-01 1.396372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1019 N_Lyso_129 CB_Lyso_131 1 8.438343e-03 9.108276e-05 ; 0.470107 1.954421e-01 1.042829e-01 2.426100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1020 @@ -53528,7 +60841,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_129 N_Lyso_132 1 1.602307e-03 6.400151e-06 ; 0.398328 1.002861e-01 9.924715e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1008 1025 N_Lyso_129 CA_Lyso_132 1 1.126983e-02 1.284348e-04 ; 0.474381 2.472248e-01 1.677568e-01 1.562250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1026 N_Lyso_129 CB_Lyso_132 1 7.796306e-03 4.814225e-05 ; 0.428325 3.156395e-01 6.257775e-01 1.865425e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1008 1027 - N_Lyso_129 OD1_Lyso_132 1 0.000000e+00 5.576379e-07 ; 0.301205 -5.576379e-07 4.996025e-04 6.499500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1008 1029 N_Lyso_129 ND2_Lyso_132 1 4.168752e-03 1.865736e-05 ; 0.405951 2.328638e-01 1.272524e-01 4.620125e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1008 1030 CA_Lyso_129 CB_Lyso_130 1 0.000000e+00 3.797580e-05 ; 0.428179 -3.797580e-05 9.999782e-01 9.999962e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1015 CA_Lyso_129 C_Lyso_130 1 0.000000e+00 1.009374e-05 ; 0.383417 -1.009374e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1016 @@ -53539,6 +60851,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 CG1_Lyso_131 1 0.000000e+00 1.101455e-04 ; 0.467912 -1.101455e-04 2.094295e-01 1.767434e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1021 CA_Lyso_129 CG2_Lyso_131 1 0.000000e+00 1.101455e-04 ; 0.467912 -1.101455e-04 2.094295e-01 1.767434e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1022 CA_Lyso_129 C_Lyso_131 1 8.783410e-03 1.180916e-04 ; 0.487633 1.633229e-01 7.027386e-01 3.033253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1023 + CA_Lyso_129 O_Lyso_131 1 0.000000e+00 2.756921e-06 ; 0.344114 -2.756921e-06 0.000000e+00 4.094158e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1024 CA_Lyso_129 N_Lyso_132 1 5.094603e-03 2.343453e-05 ; 0.407810 2.768883e-01 9.999952e-01 4.853447e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1009 1025 CA_Lyso_129 CA_Lyso_132 1 7.854908e-03 6.775390e-05 ; 0.452862 2.276606e-01 1.000000e+00 1.251545e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1009 1026 CA_Lyso_129 CB_Lyso_132 1 3.572285e-03 1.346818e-05 ; 0.394512 2.368772e-01 1.000000e+00 1.048150e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1027 @@ -53546,6 +60859,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.293399e-06 ; 0.349250 -3.293399e-06 1.114265e-02 4.520582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1029 CA_Lyso_129 ND2_Lyso_132 1 6.532729e-03 5.086754e-05 ; 0.445203 2.097436e-01 4.036476e-01 7.131507e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1009 1030 CA_Lyso_129 C_Lyso_132 1 1.717118e-02 2.366479e-04 ; 0.489648 3.114854e-01 5.777026e-01 1.082900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1031 + CA_Lyso_129 O_Lyso_132 1 0.000000e+00 4.377091e-06 ; 0.357629 -4.377091e-06 0.000000e+00 2.049225e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1032 CA_Lyso_129 N_Lyso_133 1 1.113732e-02 9.172308e-05 ; 0.449383 3.380825e-01 9.637753e-01 1.273075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1009 1033 CA_Lyso_129 CA_Lyso_133 1 3.328544e-02 8.168778e-04 ; 0.539077 3.390717e-01 9.822959e-01 5.822725e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1009 1034 CA_Lyso_129 CB_Lyso_133 1 2.184808e-02 3.528810e-04 ; 0.502770 3.381725e-01 9.654453e-01 8.097450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1035 @@ -53553,26 +60867,31 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 CD1_Lyso_133 1 1.087827e-02 9.992537e-05 ; 0.457635 2.960630e-01 8.511451e-01 2.856362e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1037 CA_Lyso_129 CD2_Lyso_133 1 1.087827e-02 9.992537e-05 ; 0.457635 2.960630e-01 8.511451e-01 2.856362e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1038 CA_Lyso_129 CG1_Lyso_150 1 8.652432e-03 1.754710e-04 ; 0.522209 1.066623e-01 1.122028e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1183 - CA_Lyso_129 CG2_Lyso_150 1 0.000000e+00 2.526722e-05 ; 0.413885 -2.526722e-05 9.453125e-04 1.879250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1184 CA_Lyso_129 CD_Lyso_150 1 8.487620e-03 1.156836e-04 ; 0.488743 1.556826e-01 2.881806e-02 2.312250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1185 - CA_Lyso_129 CB_Lyso_153 1 0.000000e+00 3.172475e-05 ; 0.421810 -3.172475e-05 1.594500e-04 4.967000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1204 CB_Lyso_129 CA_Lyso_130 1 0.000000e+00 2.104380e-05 ; 0.407625 -2.104380e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1014 CB_Lyso_129 CB_Lyso_130 1 0.000000e+00 1.241401e-05 ; 0.390085 -1.241401e-05 7.403202e-01 2.648149e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1015 CB_Lyso_129 C_Lyso_130 1 0.000000e+00 3.909288e-06 ; 0.354276 -3.909288e-06 4.138877e-03 4.967306e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1016 + CB_Lyso_129 O_Lyso_130 1 0.000000e+00 1.500092e-06 ; 0.327097 -1.500092e-06 0.000000e+00 2.386390e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1017 + CB_Lyso_129 N_Lyso_131 1 0.000000e+00 2.476100e-06 ; 0.341047 -2.476100e-06 0.000000e+00 1.330544e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1010 1018 + CB_Lyso_129 CA_Lyso_131 1 0.000000e+00 1.994193e-05 ; 0.405802 -1.994193e-05 0.000000e+00 1.385208e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1019 + CB_Lyso_129 CB_Lyso_131 1 0.000000e+00 2.234708e-05 ; 0.409671 -2.234708e-05 0.000000e+00 1.170901e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1020 + CB_Lyso_129 CG1_Lyso_131 1 0.000000e+00 1.218038e-05 ; 0.389468 -1.218038e-05 0.000000e+00 5.542868e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1021 + CB_Lyso_129 CG2_Lyso_131 1 0.000000e+00 1.218038e-05 ; 0.389468 -1.218038e-05 0.000000e+00 5.542868e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1022 + CB_Lyso_129 C_Lyso_131 1 0.000000e+00 2.740423e-06 ; 0.343942 -2.740423e-06 0.000000e+00 2.582475e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1023 + CB_Lyso_129 O_Lyso_131 1 0.000000e+00 2.356455e-06 ; 0.339642 -2.356455e-06 0.000000e+00 4.108674e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1024 + CB_Lyso_129 N_Lyso_132 1 0.000000e+00 3.191704e-06 ; 0.348339 -3.191704e-06 0.000000e+00 4.202565e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1010 1025 CB_Lyso_129 CA_Lyso_132 1 0.000000e+00 1.790537e-04 ; 0.487246 -1.790537e-04 1.198790e-02 1.417439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1026 CB_Lyso_129 CB_Lyso_132 1 7.709826e-03 9.658381e-05 ; 0.481922 1.538597e-01 2.199888e-01 1.139199e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1027 - CB_Lyso_129 CG_Lyso_132 1 0.000000e+00 4.295418e-06 ; 0.357068 -4.295418e-06 4.614325e-04 6.636370e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1028 - CB_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.278433e-06 ; 0.349118 -3.278433e-06 4.998925e-04 5.736777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1029 - CB_Lyso_129 ND2_Lyso_132 1 0.000000e+00 7.737190e-06 ; 0.375015 -7.737190e-06 1.120625e-04 9.229262e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1010 1030 + CB_Lyso_129 CG_Lyso_132 1 0.000000e+00 3.472870e-06 ; 0.350798 -3.472870e-06 4.614325e-04 6.636370e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1028 + CB_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.035077e-06 ; 0.346881 -3.035077e-06 4.998925e-04 5.736777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1029 + CB_Lyso_129 ND2_Lyso_132 1 0.000000e+00 5.893142e-06 ; 0.366603 -5.893142e-06 1.120625e-04 9.229262e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1010 1030 + CB_Lyso_129 O_Lyso_132 1 0.000000e+00 1.622694e-06 ; 0.329245 -1.622694e-06 0.000000e+00 2.414817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1032 CB_Lyso_129 CB_Lyso_133 1 6.156161e-03 8.723360e-05 ; 0.491921 1.086116e-01 1.164913e-02 1.240332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1035 CB_Lyso_129 CG_Lyso_133 1 1.197781e-02 1.400825e-04 ; 0.476432 2.560420e-01 8.348276e-01 6.051475e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1036 CB_Lyso_129 CD1_Lyso_133 1 6.223648e-03 3.752783e-05 ; 0.426630 2.580338e-01 6.426094e-01 4.482970e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1037 CB_Lyso_129 CD2_Lyso_133 1 6.223648e-03 3.752783e-05 ; 0.426630 2.580338e-01 6.426094e-01 4.482970e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1038 CB_Lyso_129 CD_Lyso_150 1 4.390206e-03 3.838726e-05 ; 0.453890 1.255228e-01 1.612948e-02 2.495500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1185 - CB_Lyso_129 CA_Lyso_153 1 0.000000e+00 2.533626e-05 ; 0.413979 -2.533626e-05 9.274950e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1203 CB_Lyso_129 CB_Lyso_153 1 5.351276e-03 5.820200e-05 ; 0.470703 1.230033e-01 1.536614e-02 2.193500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1204 - CB_Lyso_129 CA_Lyso_154 1 0.000000e+00 2.400011e-05 ; 0.412114 -2.400011e-05 1.340432e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1208 - CB_Lyso_129 CB_Lyso_154 1 0.000000e+00 1.943495e-05 ; 0.404932 -1.943495e-05 1.608250e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1209 C_Lyso_129 O_Lyso_130 1 0.000000e+00 5.580981e-06 ; 0.364944 -5.580981e-06 9.999950e-01 8.555336e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1017 C_Lyso_129 N_Lyso_131 1 0.000000e+00 1.445675e-06 ; 0.326091 -1.445675e-06 1.000000e+00 9.253855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1018 C_Lyso_129 CA_Lyso_131 1 0.000000e+00 5.038909e-06 ; 0.361850 -5.038909e-06 1.000000e+00 7.502123e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1019 @@ -53580,10 +60899,11 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_129 CG1_Lyso_131 1 0.000000e+00 3.277939e-06 ; 0.349114 -3.277939e-06 3.721680e-03 1.070623e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1021 C_Lyso_129 CG2_Lyso_131 1 0.000000e+00 3.277939e-06 ; 0.349114 -3.277939e-06 3.721680e-03 1.070623e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1022 C_Lyso_129 C_Lyso_131 1 2.913970e-03 1.323680e-05 ; 0.406958 1.603714e-01 9.842423e-01 4.496580e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1011 1023 + C_Lyso_129 O_Lyso_131 1 0.000000e+00 5.893692e-07 ; 0.302598 -5.893692e-07 0.000000e+00 3.748184e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1024 C_Lyso_129 N_Lyso_132 1 1.735949e-03 2.737791e-06 ; 0.341175 2.751780e-01 9.999853e-01 5.015782e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1025 C_Lyso_129 CA_Lyso_132 1 4.494431e-03 1.936844e-05 ; 0.403401 2.607322e-01 9.999872e-01 6.623122e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1026 C_Lyso_129 CB_Lyso_132 1 3.745954e-03 1.263986e-05 ; 0.387284 2.775381e-01 9.996738e-01 4.791592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1011 1027 - C_Lyso_129 OD1_Lyso_132 1 0.000000e+00 1.024000e-06 ; 0.316853 -1.024000e-06 4.985600e-04 2.370310e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1029 + C_Lyso_129 OD1_Lyso_132 1 0.000000e+00 8.898579e-07 ; 0.313168 -8.898579e-07 4.985600e-04 2.370310e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1029 C_Lyso_129 ND2_Lyso_132 1 0.000000e+00 5.194723e-05 ; 0.439505 -5.194723e-05 1.149926e-02 3.779495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1011 1030 C_Lyso_129 C_Lyso_132 1 7.789853e-03 4.615565e-05 ; 0.425385 3.286802e-01 8.042686e-01 4.291200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1011 1031 C_Lyso_129 N_Lyso_133 1 3.046036e-03 6.822618e-06 ; 0.361717 3.399844e-01 9.996990e-01 8.372250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1033 @@ -53592,7 +60912,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_129 CG_Lyso_133 1 4.888019e-03 1.766087e-05 ; 0.391724 3.382157e-01 9.662477e-01 1.148675e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1036 C_Lyso_129 CD1_Lyso_133 1 4.165019e-03 1.306998e-05 ; 0.382628 3.318173e-01 8.543135e-01 7.535100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1037 C_Lyso_129 CD2_Lyso_133 1 4.165019e-03 1.306998e-05 ; 0.382628 3.318173e-01 8.543135e-01 7.535100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1038 - C_Lyso_129 CB_Lyso_150 1 0.000000e+00 1.785883e-05 ; 0.402088 -1.785883e-05 1.294675e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1182 C_Lyso_129 CG1_Lyso_150 1 4.707955e-03 2.996040e-05 ; 0.430480 1.849511e-01 5.061283e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1011 1183 C_Lyso_129 CG2_Lyso_150 1 5.773924e-03 4.518462e-05 ; 0.445574 1.844555e-01 5.013243e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1184 C_Lyso_129 CD_Lyso_150 1 3.176823e-03 1.271879e-05 ; 0.398482 1.983720e-01 6.552677e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1185 @@ -53603,8 +60922,8 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 N_Lyso_131 1 0.000000e+00 1.854826e-06 ; 0.332934 -1.854826e-06 9.999972e-01 5.937298e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1018 O_Lyso_129 CA_Lyso_131 1 0.000000e+00 3.934280e-06 ; 0.354464 -3.934280e-06 9.995996e-01 4.470842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1019 O_Lyso_129 CB_Lyso_131 1 0.000000e+00 5.615486e-05 ; 0.442367 -5.615486e-05 4.421318e-02 2.355836e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1020 - O_Lyso_129 CG1_Lyso_131 1 0.000000e+00 3.939917e-06 ; 0.354506 -3.939917e-06 2.411100e-04 1.699710e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1021 - O_Lyso_129 CG2_Lyso_131 1 0.000000e+00 3.939917e-06 ; 0.354506 -3.939917e-06 2.411100e-04 1.699710e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1022 + O_Lyso_129 CG1_Lyso_131 1 0.000000e+00 2.754144e-06 ; 0.344085 -2.754144e-06 0.000000e+00 1.232128e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1021 + O_Lyso_129 CG2_Lyso_131 1 0.000000e+00 2.754144e-06 ; 0.344085 -2.754144e-06 0.000000e+00 1.232128e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1022 O_Lyso_129 C_Lyso_131 1 1.466585e-03 2.905057e-06 ; 0.354384 1.850973e-01 9.618668e-01 2.730627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1012 1023 O_Lyso_129 O_Lyso_131 1 2.258228e-03 1.344627e-05 ; 0.425735 9.481426e-02 5.398134e-01 8.707301e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1012 1024 O_Lyso_129 N_Lyso_132 1 5.301525e-04 2.588277e-07 ; 0.280609 2.714756e-01 9.999710e-01 5.386085e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1025 @@ -53622,7 +60941,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 CD1_Lyso_133 1 1.620183e-03 1.951623e-06 ; 0.326191 3.362579e-01 9.305235e-01 1.108442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1037 O_Lyso_129 CD2_Lyso_133 1 1.620183e-03 1.951623e-06 ; 0.326191 3.362579e-01 9.305235e-01 1.108442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1038 O_Lyso_129 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1040 - O_Lyso_129 N_Lyso_134 1 0.000000e+00 6.133092e-07 ; 0.303603 -6.133092e-07 2.339025e-04 5.003000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1041 O_Lyso_129 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1045 O_Lyso_129 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1054 O_Lyso_129 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1060 @@ -53642,7 +60960,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1161 O_Lyso_129 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1172 O_Lyso_129 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1179 - O_Lyso_129 CB_Lyso_150 1 0.000000e+00 6.546164e-06 ; 0.369827 -6.546164e-06 3.325250e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1182 O_Lyso_129 CG1_Lyso_150 1 2.274376e-03 7.924816e-06 ; 0.389363 1.631832e-01 3.329251e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1012 1183 O_Lyso_129 CG2_Lyso_150 1 1.451617e-03 6.189869e-06 ; 0.402691 8.510647e-02 7.410745e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1184 O_Lyso_129 CD_Lyso_150 1 1.872796e-03 4.603498e-06 ; 0.367367 1.904727e-01 5.628657e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1185 @@ -53664,12 +60981,14 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1012 1284 N_Lyso_130 CA_Lyso_131 1 0.000000e+00 5.425495e-06 ; 0.364085 -5.425495e-06 1.000000e+00 9.999365e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1019 N_Lyso_130 CB_Lyso_131 1 0.000000e+00 1.498344e-05 ; 0.396249 -1.498344e-05 8.533082e-01 3.491271e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1020 - N_Lyso_130 CG1_Lyso_131 1 0.000000e+00 2.219395e-06 ; 0.337950 -2.219395e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1021 - N_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.219395e-06 ; 0.337950 -2.219395e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1022 + N_Lyso_130 CG1_Lyso_131 1 0.000000e+00 2.068973e-06 ; 0.335980 -2.068973e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1021 + N_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.068973e-06 ; 0.335980 -2.068973e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1022 N_Lyso_130 C_Lyso_131 1 2.000229e-03 1.007144e-05 ; 0.414002 9.931345e-02 3.277247e-01 4.847853e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1013 1023 + N_Lyso_130 O_Lyso_131 1 0.000000e+00 2.334166e-07 ; 0.280120 -2.334166e-07 0.000000e+00 1.927528e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1013 1024 N_Lyso_130 N_Lyso_132 1 3.228181e-03 1.050809e-05 ; 0.384971 2.479316e-01 7.059165e-01 5.981305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1013 1025 N_Lyso_130 CA_Lyso_132 1 1.174651e-02 1.249566e-04 ; 0.468966 2.760568e-01 5.884880e-01 2.902275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1026 N_Lyso_130 CB_Lyso_132 1 4.804524e-03 3.792438e-05 ; 0.446216 1.521676e-01 2.693333e-02 7.234775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1027 + N_Lyso_130 ND2_Lyso_132 1 0.000000e+00 1.550983e-06 ; 0.328008 -1.550983e-06 0.000000e+00 1.740560e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1013 1030 N_Lyso_130 N_Lyso_133 1 1.600606e-03 6.350494e-06 ; 0.397882 1.008559e-01 1.003412e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1013 1033 N_Lyso_130 CA_Lyso_133 1 1.040863e-02 1.207357e-04 ; 0.475781 2.243322e-01 1.079860e-01 6.387000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1034 N_Lyso_130 CB_Lyso_133 1 8.174380e-03 5.468140e-05 ; 0.434074 3.054992e-01 5.148461e-01 3.038100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1035 @@ -53679,11 +60998,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_130 CG1_Lyso_150 1 2.751935e-03 9.859172e-06 ; 0.391171 1.920330e-01 5.800216e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1183 N_Lyso_130 CG2_Lyso_150 1 5.826887e-03 2.877554e-05 ; 0.412665 2.949780e-01 4.204871e-01 3.785000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1184 N_Lyso_130 CD_Lyso_150 1 2.096768e-03 5.526801e-06 ; 0.371667 1.988690e-01 6.615644e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1185 - N_Lyso_130 CB_Lyso_153 1 0.000000e+00 4.148756e-06 ; 0.356035 -4.148756e-06 5.039000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1204 - N_Lyso_130 CA_Lyso_154 1 0.000000e+00 7.657586e-06 ; 0.374692 -7.657586e-06 1.341682e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1208 - N_Lyso_130 CB_Lyso_154 1 0.000000e+00 4.075712e-06 ; 0.355509 -4.075712e-06 7.075250e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1209 - N_Lyso_130 CG_Lyso_154 1 0.000000e+00 3.891115e-06 ; 0.354138 -3.891115e-06 9.827050e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1210 - N_Lyso_130 CD_Lyso_154 1 0.000000e+00 3.777192e-06 ; 0.353262 -3.777192e-06 1.203587e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1211 CA_Lyso_130 CB_Lyso_131 1 0.000000e+00 9.782665e-05 ; 0.463310 -9.782665e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1020 CA_Lyso_130 CG1_Lyso_131 1 0.000000e+00 4.973871e-05 ; 0.437916 -4.973871e-05 4.947192e-01 5.778519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1021 CA_Lyso_130 CG2_Lyso_131 1 0.000000e+00 4.973871e-05 ; 0.437916 -4.973871e-05 4.947192e-01 5.778519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1022 @@ -53692,7 +61006,11 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 N_Lyso_132 1 0.000000e+00 4.786905e-06 ; 0.360306 -4.786905e-06 1.000000e+00 5.259557e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1025 CA_Lyso_130 CA_Lyso_132 1 0.000000e+00 2.931336e-05 ; 0.419040 -2.931336e-05 9.999983e-01 5.112091e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1026 CA_Lyso_130 CB_Lyso_132 1 6.038613e-03 1.284412e-04 ; 0.526374 7.097574e-02 5.960758e-01 1.521105e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1027 + CA_Lyso_130 CG_Lyso_132 1 0.000000e+00 8.311381e-06 ; 0.377259 -8.311381e-06 0.000000e+00 5.030621e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1028 + CA_Lyso_130 OD1_Lyso_132 1 0.000000e+00 3.707626e-06 ; 0.352716 -3.707626e-06 0.000000e+00 4.707626e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1029 + CA_Lyso_130 ND2_Lyso_132 1 0.000000e+00 1.112575e-05 ; 0.386540 -1.112575e-05 0.000000e+00 7.148375e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1014 1030 CA_Lyso_130 C_Lyso_132 1 7.850044e-03 1.081314e-04 ; 0.489606 1.424730e-01 6.220250e-01 4.010193e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1031 + CA_Lyso_130 O_Lyso_132 1 0.000000e+00 3.015506e-06 ; 0.346694 -3.015506e-06 0.000000e+00 4.824349e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1032 CA_Lyso_130 N_Lyso_133 1 5.571998e-03 2.875076e-05 ; 0.415693 2.699681e-01 9.993344e-01 5.541082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1033 CA_Lyso_130 CA_Lyso_133 1 8.431069e-03 8.629930e-05 ; 0.465966 2.059198e-01 1.000000e+00 1.901666e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1034 CA_Lyso_130 CB_Lyso_133 1 4.181780e-03 1.982160e-05 ; 0.409854 2.205584e-01 1.000000e+00 1.434827e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1035 @@ -53700,12 +61018,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 CD1_Lyso_133 1 5.711220e-03 3.549366e-05 ; 0.428782 2.297455e-01 8.436539e-01 1.014349e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1037 CA_Lyso_130 CD2_Lyso_133 1 5.711220e-03 3.549366e-05 ; 0.428782 2.297455e-01 8.436539e-01 1.014349e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1038 CA_Lyso_130 C_Lyso_133 1 1.535938e-02 2.229406e-04 ; 0.493896 2.645443e-01 2.670005e-01 1.643322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1039 + CA_Lyso_130 O_Lyso_133 1 0.000000e+00 4.545254e-06 ; 0.358754 -4.545254e-06 0.000000e+00 2.670723e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1040 CA_Lyso_130 N_Lyso_134 1 1.219100e-02 1.158538e-04 ; 0.460234 3.207067e-01 6.898691e-01 5.449675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1041 CA_Lyso_130 CA_Lyso_134 1 3.219058e-02 9.072756e-04 ; 0.551656 2.855344e-01 7.529141e-01 3.094157e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1042 CA_Lyso_130 CB_Lyso_134 1 1.804242e-02 3.100441e-04 ; 0.507990 2.624860e-01 5.527687e-01 3.539612e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1043 - CA_Lyso_130 CE1_Lyso_139 1 0.000000e+00 1.744977e-05 ; 0.401312 -1.744977e-05 1.589325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1092 - CA_Lyso_130 CE2_Lyso_139 1 0.000000e+00 1.744977e-05 ; 0.401312 -1.744977e-05 1.589325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1093 - CA_Lyso_130 CZ_Lyso_139 1 0.000000e+00 2.085698e-05 ; 0.407322 -2.085698e-05 2.880500e-05 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1094 CA_Lyso_130 CA_Lyso_150 1 2.025326e-02 3.017168e-04 ; 0.496041 3.398838e-01 9.977656e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1181 CA_Lyso_130 CB_Lyso_150 1 9.830596e-03 7.105936e-05 ; 0.439717 3.399996e-01 9.999931e-01 3.019250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1182 CA_Lyso_130 CG1_Lyso_150 1 2.786935e-03 5.711069e-06 ; 0.356395 3.399980e-01 9.999613e-01 4.687250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1183 @@ -53713,7 +61029,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 CD_Lyso_150 1 4.503950e-03 1.496350e-05 ; 0.386284 3.389176e-01 9.793865e-01 7.442250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1185 CA_Lyso_130 C_Lyso_150 1 1.471400e-02 1.930193e-04 ; 0.485637 2.804146e-01 3.177212e-01 6.067500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1186 CA_Lyso_130 O_Lyso_150 1 7.256023e-03 4.819728e-05 ; 0.433565 2.730956e-01 2.759828e-01 1.954000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1187 - CA_Lyso_130 CA_Lyso_151 1 0.000000e+00 7.703544e-05 ; 0.454176 -7.703544e-05 4.582125e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1189 CA_Lyso_130 CA_Lyso_153 1 1.937029e-02 6.036657e-04 ; 0.560975 1.553873e-01 2.865479e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1203 CA_Lyso_130 CB_Lyso_153 1 1.378213e-02 2.187336e-04 ; 0.501302 2.170987e-01 9.395448e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1204 CA_Lyso_130 N_Lyso_154 1 5.796327e-03 6.420177e-05 ; 0.472134 1.308274e-01 1.786284e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1207 @@ -53730,12 +61045,27 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CG1_Lyso_131 1 2.393934e-03 1.953525e-05 ; 0.448695 7.334074e-02 3.620531e-01 8.828070e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1021 CB_Lyso_130 CG2_Lyso_131 1 2.393934e-03 1.953525e-05 ; 0.448695 7.334074e-02 3.620531e-01 8.828070e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1022 CB_Lyso_130 C_Lyso_131 1 0.000000e+00 4.281120e-06 ; 0.356968 -4.281120e-06 2.914080e-03 5.734449e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1023 - CB_Lyso_130 CA_Lyso_133 1 0.000000e+00 1.451320e-05 ; 0.395197 -1.451320e-05 1.255617e-03 2.243439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1034 + CB_Lyso_130 O_Lyso_131 1 0.000000e+00 1.451792e-06 ; 0.326206 -1.451792e-06 0.000000e+00 2.471139e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1024 + CB_Lyso_130 N_Lyso_132 1 0.000000e+00 2.583468e-06 ; 0.342255 -2.583468e-06 0.000000e+00 1.288543e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1025 + CB_Lyso_130 CA_Lyso_132 1 0.000000e+00 2.075524e-05 ; 0.407156 -2.075524e-05 0.000000e+00 1.545768e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1026 + CB_Lyso_130 CB_Lyso_132 1 0.000000e+00 9.674375e-06 ; 0.382063 -9.674375e-06 0.000000e+00 8.259984e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1027 + CB_Lyso_130 CG_Lyso_132 1 0.000000e+00 3.483262e-06 ; 0.350886 -3.483262e-06 0.000000e+00 4.214083e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1028 + CB_Lyso_130 OD1_Lyso_132 1 0.000000e+00 2.560603e-06 ; 0.342002 -2.560603e-06 0.000000e+00 4.078412e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1029 + CB_Lyso_130 ND2_Lyso_132 1 0.000000e+00 7.858674e-06 ; 0.375502 -7.858674e-06 0.000000e+00 5.378279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1015 1030 + CB_Lyso_130 C_Lyso_132 1 0.000000e+00 3.030448e-06 ; 0.346837 -3.030448e-06 0.000000e+00 3.588393e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1031 + CB_Lyso_130 O_Lyso_132 1 0.000000e+00 2.894477e-06 ; 0.345513 -2.894477e-06 0.000000e+00 5.072643e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1032 + CB_Lyso_130 N_Lyso_133 1 0.000000e+00 9.263921e-07 ; 0.314219 -9.263921e-07 0.000000e+00 6.166872e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1033 + CB_Lyso_130 CA_Lyso_133 1 0.000000e+00 1.401384e-05 ; 0.394046 -1.401384e-05 1.255617e-03 2.243439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1034 CB_Lyso_130 CB_Lyso_133 1 4.400398e-03 5.774953e-05 ; 0.485672 8.382535e-02 7.741574e-02 1.542777e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1035 CB_Lyso_130 CG_Lyso_133 1 0.000000e+00 2.409434e-04 ; 0.499451 -2.409434e-04 3.757785e-02 2.628039e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1036 - CB_Lyso_130 CD1_Lyso_133 1 0.000000e+00 1.379649e-04 ; 0.476776 -1.379649e-04 4.530044e-02 1.323998e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1037 - CB_Lyso_130 CD2_Lyso_133 1 0.000000e+00 1.379649e-04 ; 0.476776 -1.379649e-04 4.530044e-02 1.323998e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1038 - CB_Lyso_130 CB_Lyso_134 1 0.000000e+00 1.568046e-05 ; 0.397753 -1.568046e-05 2.159750e-05 4.746862e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1043 + CB_Lyso_130 CD1_Lyso_133 1 0.000000e+00 1.656835e-05 ; 0.399583 -1.656835e-05 0.000000e+00 1.938005e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1037 + CB_Lyso_130 CD2_Lyso_133 1 0.000000e+00 1.656835e-05 ; 0.399583 -1.656835e-05 0.000000e+00 1.938005e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1038 + CB_Lyso_130 C_Lyso_133 1 0.000000e+00 5.140589e-06 ; 0.362452 -5.140589e-06 0.000000e+00 2.557487e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1039 + CB_Lyso_130 O_Lyso_133 1 0.000000e+00 1.697577e-06 ; 0.330486 -1.697577e-06 0.000000e+00 3.344682e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1040 + CB_Lyso_130 CA_Lyso_134 1 0.000000e+00 2.767383e-05 ; 0.417035 -2.767383e-05 0.000000e+00 4.263340e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1042 + CB_Lyso_130 CB_Lyso_134 1 0.000000e+00 1.016191e-05 ; 0.383632 -1.016191e-05 2.159750e-05 4.746862e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1043 + CB_Lyso_130 CE_Lyso_135 1 0.000000e+00 1.182294e-05 ; 0.388502 -1.182294e-05 0.000000e+00 1.711577e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1051 + CB_Lyso_130 NZ_Lyso_135 1 0.000000e+00 4.756167e-06 ; 0.360112 -4.756167e-06 0.000000e+00 1.506700e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1015 1052 CB_Lyso_130 CA_Lyso_150 1 1.621609e-02 1.945946e-04 ; 0.478480 3.378328e-01 9.591542e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1181 CB_Lyso_130 CB_Lyso_150 1 9.626249e-03 6.813748e-05 ; 0.438182 3.399916e-01 9.998376e-01 4.441250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1182 CB_Lyso_130 CG1_Lyso_150 1 3.158843e-03 7.773987e-06 ; 0.367440 3.208872e-01 6.922690e-01 9.740000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1183 @@ -53743,9 +61073,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CD_Lyso_150 1 4.398391e-03 1.796631e-05 ; 0.399817 2.691961e-01 2.560315e-01 2.523000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1185 CB_Lyso_130 C_Lyso_150 1 7.971641e-03 5.356535e-05 ; 0.434400 2.965867e-01 4.337065e-01 1.096500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1186 CB_Lyso_130 O_Lyso_150 1 2.763667e-03 6.299724e-06 ; 0.362777 3.031028e-01 4.916443e-01 2.499000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1187 - CB_Lyso_130 N_Lyso_151 1 0.000000e+00 4.803823e-06 ; 0.360412 -4.803823e-06 1.056250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1188 CB_Lyso_130 CA_Lyso_151 1 1.403040e-02 2.712556e-04 ; 0.518066 1.814268e-01 4.729423e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1189 - CB_Lyso_130 CG2_Lyso_151 1 0.000000e+00 1.585620e-05 ; 0.398122 -1.585620e-05 5.735000e-06 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1192 CB_Lyso_130 CA_Lyso_153 1 1.110972e-02 1.916136e-04 ; 0.508300 1.610350e-01 3.194436e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1203 CB_Lyso_130 CB_Lyso_153 1 5.839830e-03 5.205062e-05 ; 0.455342 1.638002e-01 3.369019e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1204 CB_Lyso_130 C_Lyso_153 1 4.700652e-03 3.551050e-05 ; 0.442962 1.555605e-01 2.875045e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1205 @@ -53758,14 +61086,17 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CZ_Lyso_154 1 1.889698e-03 3.013812e-06 ; 0.341812 2.962160e-01 4.306238e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1213 CB_Lyso_130 NH1_Lyso_154 1 8.100174e-04 7.400830e-07 ; 0.311505 2.216400e-01 1.025343e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1214 CB_Lyso_130 NH2_Lyso_154 1 8.100174e-04 7.400830e-07 ; 0.311505 2.216400e-01 1.025343e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1215 - CB_Lyso_130 C_Lyso_154 1 0.000000e+00 5.975039e-06 ; 0.367025 -5.975039e-06 2.557225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1216 C_Lyso_130 CG1_Lyso_131 1 0.000000e+00 1.672734e-05 ; 0.399901 -1.672734e-05 9.843583e-01 9.862412e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1021 C_Lyso_130 CG2_Lyso_131 1 0.000000e+00 1.672734e-05 ; 0.399901 -1.672734e-05 9.843583e-01 9.862412e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1022 C_Lyso_130 O_Lyso_131 1 0.000000e+00 4.338872e-06 ; 0.357367 -4.338872e-06 9.997954e-01 9.313993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1024 C_Lyso_130 N_Lyso_132 1 0.000000e+00 1.192497e-06 ; 0.320901 -1.192497e-06 9.999944e-01 9.828373e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1025 C_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.303423e-06 ; 0.363396 -5.303423e-06 9.999842e-01 8.820486e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1016 1026 C_Lyso_130 CB_Lyso_132 1 0.000000e+00 1.394201e-05 ; 0.393877 -1.394201e-05 3.248408e-01 2.360720e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1027 + C_Lyso_130 CG_Lyso_132 1 0.000000e+00 1.795636e-06 ; 0.332036 -1.795636e-06 0.000000e+00 7.186567e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1028 + C_Lyso_130 OD1_Lyso_132 1 0.000000e+00 7.516052e-07 ; 0.308792 -7.516052e-07 0.000000e+00 6.024141e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1029 + C_Lyso_130 ND2_Lyso_132 1 0.000000e+00 2.467334e-06 ; 0.340946 -2.467334e-06 0.000000e+00 8.775333e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1016 1030 C_Lyso_130 C_Lyso_132 1 3.009710e-03 1.523137e-05 ; 0.414352 1.486792e-01 9.015575e-01 5.158049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1031 + C_Lyso_130 O_Lyso_132 1 0.000000e+00 5.620420e-07 ; 0.301403 -5.620420e-07 0.000000e+00 4.211843e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1032 C_Lyso_130 N_Lyso_133 1 1.978888e-03 3.801856e-06 ; 0.352584 2.575055e-01 9.978388e-01 7.032242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1033 C_Lyso_130 CA_Lyso_133 1 5.153916e-03 2.742521e-05 ; 0.417832 2.421390e-01 9.996159e-01 9.468572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1016 1034 C_Lyso_130 CB_Lyso_133 1 4.322684e-03 1.802519e-05 ; 0.401194 2.591595e-01 9.854803e-01 6.727585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1035 @@ -53780,8 +61111,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_130 CG1_Lyso_150 1 5.668797e-03 2.635072e-05 ; 0.408523 3.048803e-01 5.087514e-01 6.322500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1183 C_Lyso_130 CG2_Lyso_150 1 3.322075e-03 8.161916e-06 ; 0.367336 3.380389e-01 9.629660e-01 2.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1184 C_Lyso_130 CD_Lyso_150 1 7.172116e-03 4.184185e-05 ; 0.424288 3.073433e-01 5.334445e-01 6.320000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1185 - C_Lyso_130 CD_Lyso_154 1 0.000000e+00 7.459482e-06 ; 0.373874 -7.459482e-06 4.505350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1211 - C_Lyso_130 NE_Lyso_154 1 0.000000e+00 2.202631e-06 ; 0.337737 -2.202631e-06 7.083000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1212 C_Lyso_130 CZ_Lyso_154 1 1.812009e-03 8.349441e-06 ; 0.407927 9.831123e-02 9.554627e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1213 C_Lyso_130 NH1_Lyso_154 1 7.387863e-04 1.094721e-06 ; 0.337648 1.246448e-01 1.585925e-02 5.750000e-08 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1214 C_Lyso_130 NH2_Lyso_154 1 7.387863e-04 1.094721e-06 ; 0.337648 1.246448e-01 1.585925e-02 5.750000e-08 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1215 @@ -53793,29 +61122,28 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 O_Lyso_131 1 0.000000e+00 2.185813e-06 ; 0.337521 -2.185813e-06 1.000000e+00 9.435857e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1024 O_Lyso_130 N_Lyso_132 1 0.000000e+00 2.014417e-06 ; 0.335232 -2.014417e-06 9.979997e-01 7.864001e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1025 O_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.372444e-06 ; 0.363787 -5.372444e-06 9.838863e-01 6.002867e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1026 - O_Lyso_130 CB_Lyso_132 1 0.000000e+00 2.515057e-06 ; 0.341491 -2.515057e-06 6.820075e-04 2.226881e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1027 - O_Lyso_130 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1029 + O_Lyso_130 CB_Lyso_132 1 0.000000e+00 2.284617e-06 ; 0.338767 -2.284617e-06 6.820075e-04 2.226881e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1027 + O_Lyso_130 CG_Lyso_132 1 0.000000e+00 8.331572e-07 ; 0.311454 -8.331572e-07 0.000000e+00 1.255253e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1028 + O_Lyso_130 OD1_Lyso_132 1 0.000000e+00 1.061500e-05 ; 0.385029 -1.061500e-05 0.000000e+00 2.721942e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1029 + O_Lyso_130 ND2_Lyso_132 1 0.000000e+00 2.536771e-06 ; 0.341736 -2.536771e-06 0.000000e+00 1.209199e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1017 1030 O_Lyso_130 C_Lyso_132 1 1.556770e-03 3.722315e-06 ; 0.365677 1.627705e-01 7.039243e-01 3.070840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1031 O_Lyso_130 O_Lyso_132 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.909936e-01 1.199947e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1032 O_Lyso_130 N_Lyso_133 1 5.937674e-04 3.596346e-07 ; 0.290876 2.450819e-01 9.795395e-01 8.767580e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1033 O_Lyso_130 CA_Lyso_133 1 1.467224e-03 2.374560e-06 ; 0.342648 2.266469e-01 9.970254e-01 1.272401e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1034 O_Lyso_130 CB_Lyso_133 1 1.361193e-03 1.921571e-06 ; 0.334932 2.410589e-01 9.775267e-01 9.453792e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1035 O_Lyso_130 CG_Lyso_133 1 4.393166e-03 2.824793e-05 ; 0.431223 1.708081e-01 4.606508e-01 1.721603e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1036 - O_Lyso_130 CD1_Lyso_133 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.935465e-03 6.787927e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1037 - O_Lyso_130 CD2_Lyso_133 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.935465e-03 6.787927e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1038 + O_Lyso_130 CD1_Lyso_133 1 0.000000e+00 2.342203e-06 ; 0.339471 -2.342203e-06 0.000000e+00 1.074764e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1037 + O_Lyso_130 CD2_Lyso_133 1 0.000000e+00 2.342203e-06 ; 0.339471 -2.342203e-06 0.000000e+00 1.074764e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1038 O_Lyso_130 C_Lyso_133 1 2.166837e-03 3.489291e-06 ; 0.342362 3.363995e-01 9.475482e-01 1.463255e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1039 O_Lyso_130 O_Lyso_133 1 4.756443e-03 3.197384e-05 ; 0.434429 1.768927e-01 2.754593e-01 9.157362e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1040 O_Lyso_130 N_Lyso_134 1 4.561140e-04 1.530099e-07 ; 0.263597 3.399127e-01 9.983212e-01 4.310425e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1041 O_Lyso_130 CA_Lyso_134 1 2.160725e-03 3.720774e-06 ; 0.346209 3.136937e-01 9.984068e-01 2.386590e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1042 O_Lyso_130 CB_Lyso_134 1 8.844594e-04 6.424581e-07 ; 0.299820 3.044045e-01 9.975382e-01 2.851215e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1043 - O_Lyso_130 C_Lyso_134 1 0.000000e+00 1.387910e-06 ; 0.324985 -1.387910e-06 1.702750e-05 3.720500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1044 O_Lyso_130 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1045 O_Lyso_130 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1054 O_Lyso_130 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1060 O_Lyso_130 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1071 O_Lyso_130 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1085 - O_Lyso_130 CE1_Lyso_139 1 0.000000e+00 9.052248e-07 ; 0.313615 -9.052248e-07 7.756275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1092 - O_Lyso_130 CE2_Lyso_139 1 0.000000e+00 9.052248e-07 ; 0.313615 -9.052248e-07 7.756275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1093 O_Lyso_130 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1097 O_Lyso_130 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1102 O_Lyso_130 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1105 @@ -53834,11 +61162,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 CG1_Lyso_150 1 2.502165e-03 4.842490e-06 ; 0.353014 3.232237e-01 7.241042e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1183 O_Lyso_130 CG2_Lyso_150 1 1.430287e-03 1.516622e-06 ; 0.319332 3.372166e-01 9.478487e-01 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1184 O_Lyso_130 CD_Lyso_150 1 2.031892e-03 3.159555e-06 ; 0.340372 3.266745e-01 7.738184e-01 2.501250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1185 - O_Lyso_130 O_Lyso_150 1 0.000000e+00 4.393613e-06 ; 0.357741 -4.393613e-06 6.897750e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1187 + O_Lyso_130 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1187 O_Lyso_130 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1194 O_Lyso_130 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1201 O_Lyso_130 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1206 - O_Lyso_130 CZ_Lyso_154 1 0.000000e+00 1.055226e-06 ; 0.317648 -1.055226e-06 2.367275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1213 O_Lyso_130 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1217 O_Lyso_130 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1224 O_Lyso_130 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1228 @@ -53853,17 +61180,19 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1017 1284 N_Lyso_131 CA_Lyso_132 1 0.000000e+00 4.191013e-06 ; 0.356336 -4.191013e-06 9.999843e-01 9.999511e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1026 N_Lyso_131 CB_Lyso_132 1 0.000000e+00 5.385841e-06 ; 0.363863 -5.385841e-06 5.081591e-01 2.221885e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1027 - N_Lyso_131 ND2_Lyso_132 1 0.000000e+00 1.194686e-06 ; 0.320950 -1.194686e-06 5.700125e-04 3.342933e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1018 1030 + N_Lyso_131 CG_Lyso_132 1 0.000000e+00 7.823081e-07 ; 0.309824 -7.823081e-07 0.000000e+00 2.637570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1018 1028 + N_Lyso_131 OD1_Lyso_132 1 0.000000e+00 3.076901e-07 ; 0.286644 -3.076901e-07 0.000000e+00 2.431977e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1018 1029 + N_Lyso_131 ND2_Lyso_132 1 0.000000e+00 9.810157e-07 ; 0.315723 -9.810157e-07 5.700125e-04 3.342933e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1018 1030 N_Lyso_131 C_Lyso_132 1 1.770968e-03 8.931708e-06 ; 0.414115 8.778638e-02 2.409173e-01 4.448767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1018 1031 + N_Lyso_131 O_Lyso_132 1 0.000000e+00 2.276871e-07 ; 0.279541 -2.276871e-07 0.000000e+00 1.845160e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1018 1032 N_Lyso_131 N_Lyso_133 1 3.389740e-03 1.140069e-05 ; 0.387074 2.519659e-01 4.821084e-01 3.779837e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1033 N_Lyso_131 CA_Lyso_133 1 1.188693e-02 1.287521e-04 ; 0.470378 2.743626e-01 3.388490e-01 1.726497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1034 N_Lyso_131 CB_Lyso_133 1 3.075397e-03 2.409640e-05 ; 0.445665 9.812740e-02 9.520887e-03 8.455575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1035 + N_Lyso_131 CG_Lyso_133 1 0.000000e+00 8.352506e-06 ; 0.377414 -8.352506e-06 0.000000e+00 2.820155e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1036 N_Lyso_131 N_Lyso_134 1 1.763546e-03 6.826514e-06 ; 0.396249 1.138976e-01 1.289640e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1041 N_Lyso_131 CA_Lyso_134 1 9.916286e-03 1.118833e-04 ; 0.473590 2.197217e-01 9.881833e-02 5.649750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1042 N_Lyso_131 CB_Lyso_134 1 6.738740e-03 3.996585e-05 ; 0.425453 2.840588e-01 3.408014e-01 4.355825e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1018 1043 - N_Lyso_131 CG1_Lyso_150 1 0.000000e+00 3.939503e-06 ; 0.354503 -3.939503e-06 9.016175e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1183 N_Lyso_131 CG2_Lyso_150 1 3.704410e-03 2.585332e-05 ; 0.437152 1.326972e-01 1.851724e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1018 1184 - N_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.917248e-06 ; 0.361113 -4.917248e-06 1.582300e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1211 N_Lyso_131 NH1_Lyso_154 1 5.390431e-04 6.337876e-07 ; 0.324878 1.146155e-01 1.307579e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1214 N_Lyso_131 NH2_Lyso_154 1 5.390431e-04 6.337876e-07 ; 0.324878 1.146155e-01 1.307579e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1215 CA_Lyso_131 CB_Lyso_132 1 0.000000e+00 5.018400e-05 ; 0.438242 -5.018400e-05 9.999955e-01 9.999990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1027 @@ -53876,7 +61205,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_131 CA_Lyso_133 1 0.000000e+00 2.551531e-05 ; 0.414222 -2.551531e-05 1.000000e+00 3.934362e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1034 CA_Lyso_131 CB_Lyso_133 1 7.754218e-03 1.663576e-04 ; 0.527130 9.035942e-02 4.915658e-01 8.638742e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1035 CA_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.074101e-03 ; 0.565701 -1.074101e-03 5.957662e-03 1.655064e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1036 + CA_Lyso_131 CD1_Lyso_133 1 0.000000e+00 1.426321e-05 ; 0.394625 -1.426321e-05 0.000000e+00 2.436821e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1037 + CA_Lyso_131 CD2_Lyso_133 1 0.000000e+00 1.426321e-05 ; 0.394625 -1.426321e-05 0.000000e+00 2.436821e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1038 CA_Lyso_131 C_Lyso_133 1 9.845973e-03 1.307693e-04 ; 0.486640 1.853325e-01 5.632792e-01 1.591862e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1019 1039 + CA_Lyso_131 O_Lyso_133 1 0.000000e+00 2.236723e-06 ; 0.338169 -2.236723e-06 0.000000e+00 2.295777e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1019 1040 CA_Lyso_131 N_Lyso_134 1 5.439572e-03 2.519171e-05 ; 0.408271 2.936377e-01 9.986032e-01 3.511323e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1041 CA_Lyso_131 CA_Lyso_134 1 7.663933e-03 6.927686e-05 ; 0.456411 2.119606e-01 1.000000e+00 1.692976e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1042 CA_Lyso_131 CB_Lyso_134 1 2.935703e-03 1.011230e-05 ; 0.388618 2.130661e-01 1.000000e+00 1.657344e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1043 @@ -53888,9 +61220,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_131 CD_Lyso_135 1 1.768830e-02 2.934778e-04 ; 0.505027 2.665243e-01 2.432012e-01 1.049707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1050 CA_Lyso_131 CE_Lyso_135 1 1.295246e-02 1.521298e-04 ; 0.476772 2.756957e-01 3.520105e-01 1.748132e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1051 CA_Lyso_131 NZ_Lyso_135 1 3.934764e-03 1.919681e-05 ; 0.411830 2.016268e-01 8.058667e-02 1.664462e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1019 1052 - CA_Lyso_131 CB_Lyso_150 1 0.000000e+00 1.118141e-04 ; 0.468498 -1.118141e-04 1.424500e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1182 CA_Lyso_131 CG2_Lyso_150 1 1.461866e-02 2.890576e-04 ; 0.520011 1.848292e-01 5.049423e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1184 - CA_Lyso_131 CD_Lyso_154 1 0.000000e+00 3.744837e-05 ; 0.427680 -3.744837e-05 4.522475e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1211 CA_Lyso_131 CZ_Lyso_154 1 4.454909e-03 5.707799e-05 ; 0.483732 8.692588e-02 7.674792e-03 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1019 1213 CA_Lyso_131 NH1_Lyso_154 1 1.962505e-03 7.658566e-06 ; 0.396786 1.257228e-01 1.619166e-02 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1214 CA_Lyso_131 NH2_Lyso_154 1 1.962505e-03 7.658566e-06 ; 0.396786 1.257228e-01 1.619166e-02 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1215 @@ -53900,19 +61230,26 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_131 OD1_Lyso_132 1 0.000000e+00 2.408095e-05 ; 0.412230 -2.408095e-05 3.665914e-02 6.337730e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1029 CB_Lyso_131 ND2_Lyso_132 1 1.606527e-03 7.843986e-06 ; 0.411884 8.225826e-02 3.428041e-01 7.040703e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1020 1030 CB_Lyso_131 C_Lyso_132 1 0.000000e+00 5.198401e-05 ; 0.439531 -5.198401e-05 5.789123e-01 7.557733e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1031 - CB_Lyso_131 N_Lyso_133 1 0.000000e+00 7.329447e-06 ; 0.373327 -7.329447e-06 7.793750e-04 1.365976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1033 - CB_Lyso_131 CA_Lyso_133 1 0.000000e+00 6.585360e-05 ; 0.448279 -6.585360e-05 6.686325e-04 2.212132e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1034 + CB_Lyso_131 O_Lyso_132 1 0.000000e+00 4.298672e-06 ; 0.357090 -4.298672e-06 0.000000e+00 3.500616e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1032 + CB_Lyso_131 N_Lyso_133 1 0.000000e+00 6.617946e-06 ; 0.370164 -6.617946e-06 7.793750e-04 1.365976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1033 + CB_Lyso_131 CA_Lyso_133 1 0.000000e+00 5.816047e-05 ; 0.443662 -5.816047e-05 6.686325e-04 2.212132e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1034 + CB_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.496795e-05 ; 0.413474 -2.496795e-05 0.000000e+00 9.040774e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1035 + CB_Lyso_131 CG_Lyso_133 1 0.000000e+00 6.133050e-05 ; 0.445629 -6.133050e-05 0.000000e+00 1.610250e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1036 + CB_Lyso_131 CD1_Lyso_133 1 0.000000e+00 1.883725e-05 ; 0.403879 -1.883725e-05 0.000000e+00 4.430793e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1037 + CB_Lyso_131 CD2_Lyso_133 1 0.000000e+00 1.883725e-05 ; 0.403879 -1.883725e-05 0.000000e+00 4.430793e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1038 + CB_Lyso_131 C_Lyso_133 1 0.000000e+00 7.640346e-06 ; 0.374622 -7.640346e-06 0.000000e+00 3.139704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1039 + CB_Lyso_131 O_Lyso_133 1 0.000000e+00 4.703953e-06 ; 0.359781 -4.703953e-06 0.000000e+00 3.888538e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1040 CB_Lyso_131 N_Lyso_134 1 0.000000e+00 1.834095e-06 ; 0.332623 -1.834095e-06 2.552640e-03 6.138235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1041 CB_Lyso_131 CA_Lyso_134 1 1.597721e-02 4.563074e-04 ; 0.552874 1.398570e-01 4.657237e-01 3.157528e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1042 CB_Lyso_131 CB_Lyso_134 1 8.706205e-03 1.097244e-04 ; 0.482406 1.727010e-01 7.197084e-01 2.593579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1043 - CB_Lyso_131 C_Lyso_134 1 0.000000e+00 2.365153e-05 ; 0.411612 -2.365153e-05 8.255000e-06 1.675895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1044 - CB_Lyso_131 CA_Lyso_135 1 0.000000e+00 8.148927e-05 ; 0.456308 -8.148927e-05 3.124900e-04 1.532640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1047 + CB_Lyso_131 C_Lyso_134 1 0.000000e+00 1.335328e-05 ; 0.392463 -1.335328e-05 8.255000e-06 1.675895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1044 + CB_Lyso_131 O_Lyso_134 1 0.000000e+00 4.509401e-06 ; 0.358517 -4.509401e-06 0.000000e+00 2.524072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1045 + CB_Lyso_131 CA_Lyso_135 1 0.000000e+00 6.617431e-05 ; 0.448460 -6.617431e-05 3.124900e-04 1.532640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1047 CB_Lyso_131 CB_Lyso_135 1 8.001997e-03 1.905017e-04 ; 0.536352 8.403069e-02 7.765967e-03 1.541535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1048 CB_Lyso_131 CG_Lyso_135 1 1.736434e-02 3.221562e-04 ; 0.514519 2.339860e-01 2.006676e-01 2.223630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1049 CB_Lyso_131 CD_Lyso_135 1 1.258264e-02 1.868087e-04 ; 0.495759 2.118784e-01 2.052712e-01 3.480697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1050 CB_Lyso_131 CE_Lyso_135 1 7.225137e-03 5.907467e-05 ; 0.448841 2.209179e-01 3.933000e-01 5.604272e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1051 CB_Lyso_131 NZ_Lyso_135 1 3.050765e-03 1.221099e-05 ; 0.398465 1.905490e-01 1.850475e-01 4.730100e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1020 1052 - CB_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.243855e-05 ; 0.432162 -4.243855e-05 1.620650e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1211 CB_Lyso_131 NH1_Lyso_154 1 2.547584e-03 1.265223e-05 ; 0.413054 1.282419e-01 1.699588e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1214 CB_Lyso_131 NH2_Lyso_154 1 2.547584e-03 1.265223e-05 ; 0.413054 1.282419e-01 1.699588e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1215 CG1_Lyso_131 O_Lyso_131 1 0.000000e+00 3.192916e-06 ; 0.348350 -3.192916e-06 9.932445e-01 9.249837e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1024 @@ -53922,16 +61259,25 @@ CG1_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.466672e-05 ; 0.413056 -2.466672e- CG1_Lyso_131 CG_Lyso_132 1 1.505755e-03 7.254508e-06 ; 0.410969 7.813407e-02 2.058614e-01 4.577314e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1028 CG1_Lyso_131 OD1_Lyso_132 1 0.000000e+00 8.748174e-06 ; 0.378873 -8.748174e-06 2.288532e-02 3.319272e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1029 CG1_Lyso_131 ND2_Lyso_132 1 5.292602e-04 8.946172e-07 ; 0.345140 7.827826e-02 1.344181e-01 2.980496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1021 1030 -CG1_Lyso_131 C_Lyso_132 1 0.000000e+00 6.570390e-06 ; 0.369941 -6.570390e-06 1.804000e-04 3.326558e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1031 +CG1_Lyso_131 C_Lyso_132 1 0.000000e+00 4.408101e-06 ; 0.357839 -4.408101e-06 0.000000e+00 1.824685e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1031 +CG1_Lyso_131 O_Lyso_132 1 0.000000e+00 2.528242e-06 ; 0.341640 -2.528242e-06 0.000000e+00 1.152788e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1032 +CG1_Lyso_131 N_Lyso_133 1 0.000000e+00 2.440325e-06 ; 0.340633 -2.440325e-06 0.000000e+00 4.298919e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1033 +CG1_Lyso_131 CA_Lyso_133 1 0.000000e+00 1.980589e-05 ; 0.405570 -1.980589e-05 0.000000e+00 8.216777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1034 +CG1_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.207445e-05 ; 0.389185 -1.207445e-05 0.000000e+00 4.273782e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1035 +CG1_Lyso_131 CG_Lyso_133 1 0.000000e+00 2.672006e-05 ; 0.415818 -2.672006e-05 0.000000e+00 7.860786e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1036 +CG1_Lyso_131 CD1_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1037 +CG1_Lyso_131 CD2_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1038 +CG1_Lyso_131 C_Lyso_133 1 0.000000e+00 2.979208e-06 ; 0.346345 -2.979208e-06 0.000000e+00 1.641870e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1039 +CG1_Lyso_131 O_Lyso_133 1 0.000000e+00 4.725883e-06 ; 0.359921 -4.725883e-06 0.000000e+00 3.035662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1040 +CG1_Lyso_131 N_Lyso_134 1 0.000000e+00 1.586456e-06 ; 0.328626 -1.586456e-06 0.000000e+00 8.587332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1041 CG1_Lyso_131 CA_Lyso_134 1 0.000000e+00 1.821608e-05 ; 0.402752 -1.821608e-05 2.639857e-03 2.473250e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1042 CG1_Lyso_131 CB_Lyso_134 1 0.000000e+00 8.504291e-05 ; 0.457934 -8.504291e-05 4.787281e-02 1.530258e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1043 -CG1_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.494116e-05 ; 0.413437 -2.494116e-05 1.034197e-03 1.229000e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1047 +CG1_Lyso_131 O_Lyso_134 1 0.000000e+00 1.509087e-06 ; 0.327260 -1.509087e-06 0.000000e+00 1.473177e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1045 CG1_Lyso_131 CB_Lyso_135 1 3.928697e-03 4.593077e-05 ; 0.476405 8.401044e-02 7.256085e-03 1.094475e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1048 CG1_Lyso_131 CG_Lyso_135 1 2.652505e-03 1.274037e-05 ; 0.410760 1.380607e-01 2.740371e-02 1.923267e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1049 CG1_Lyso_131 CD_Lyso_135 1 1.470445e-03 4.060514e-06 ; 0.374561 1.331241e-01 3.512501e-02 2.710830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1050 CG1_Lyso_131 CE_Lyso_135 1 9.852040e-04 1.508761e-06 ; 0.339507 1.608318e-01 9.252741e-02 4.189900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1051 CG1_Lyso_131 NZ_Lyso_135 1 1.445473e-03 2.558304e-06 ; 0.347795 2.041775e-01 2.403608e-01 4.726697e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1021 1052 -CG1_Lyso_131 NE_Lyso_154 1 0.000000e+00 3.179030e-06 ; 0.348223 -3.179030e-06 5.091825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1212 CG1_Lyso_131 CZ_Lyso_154 1 2.489109e-03 8.917077e-06 ; 0.391168 1.737023e-01 4.076190e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1213 CG1_Lyso_131 NH1_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1214 CG1_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1215 @@ -53942,16 +61288,25 @@ CG2_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.466672e-05 ; 0.413056 -2.466672e- CG2_Lyso_131 CG_Lyso_132 1 1.505755e-03 7.254508e-06 ; 0.410969 7.813407e-02 2.058614e-01 4.577314e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1028 CG2_Lyso_131 OD1_Lyso_132 1 0.000000e+00 8.748174e-06 ; 0.378873 -8.748174e-06 2.288532e-02 3.319272e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1029 CG2_Lyso_131 ND2_Lyso_132 1 5.292602e-04 8.946172e-07 ; 0.345140 7.827826e-02 1.344181e-01 2.980496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1022 1030 -CG2_Lyso_131 C_Lyso_132 1 0.000000e+00 6.570390e-06 ; 0.369941 -6.570390e-06 1.804000e-04 3.326558e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1031 +CG2_Lyso_131 C_Lyso_132 1 0.000000e+00 4.408101e-06 ; 0.357839 -4.408101e-06 0.000000e+00 1.824685e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1031 +CG2_Lyso_131 O_Lyso_132 1 0.000000e+00 2.528242e-06 ; 0.341640 -2.528242e-06 0.000000e+00 1.152788e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1032 +CG2_Lyso_131 N_Lyso_133 1 0.000000e+00 2.440325e-06 ; 0.340633 -2.440325e-06 0.000000e+00 4.298919e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1033 +CG2_Lyso_131 CA_Lyso_133 1 0.000000e+00 1.980589e-05 ; 0.405570 -1.980589e-05 0.000000e+00 8.216777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1034 +CG2_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.207445e-05 ; 0.389185 -1.207445e-05 0.000000e+00 4.273782e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1035 +CG2_Lyso_131 CG_Lyso_133 1 0.000000e+00 2.672006e-05 ; 0.415818 -2.672006e-05 0.000000e+00 7.860786e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1036 +CG2_Lyso_131 CD1_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1037 +CG2_Lyso_131 CD2_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1038 +CG2_Lyso_131 C_Lyso_133 1 0.000000e+00 2.979208e-06 ; 0.346345 -2.979208e-06 0.000000e+00 1.641870e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1039 +CG2_Lyso_131 O_Lyso_133 1 0.000000e+00 4.725883e-06 ; 0.359921 -4.725883e-06 0.000000e+00 3.035662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1040 +CG2_Lyso_131 N_Lyso_134 1 0.000000e+00 1.586456e-06 ; 0.328626 -1.586456e-06 0.000000e+00 8.587332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1041 CG2_Lyso_131 CA_Lyso_134 1 0.000000e+00 1.821608e-05 ; 0.402752 -1.821608e-05 2.639857e-03 2.473250e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1042 CG2_Lyso_131 CB_Lyso_134 1 0.000000e+00 8.504291e-05 ; 0.457934 -8.504291e-05 4.787281e-02 1.530258e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1043 -CG2_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.494116e-05 ; 0.413437 -2.494116e-05 1.034197e-03 1.229000e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1047 +CG2_Lyso_131 O_Lyso_134 1 0.000000e+00 1.509087e-06 ; 0.327260 -1.509087e-06 0.000000e+00 1.473177e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1045 CG2_Lyso_131 CB_Lyso_135 1 3.928697e-03 4.593077e-05 ; 0.476405 8.401044e-02 7.256085e-03 1.094475e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1048 CG2_Lyso_131 CG_Lyso_135 1 2.652505e-03 1.274037e-05 ; 0.410760 1.380607e-01 2.740371e-02 1.923267e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1049 CG2_Lyso_131 CD_Lyso_135 1 1.470445e-03 4.060514e-06 ; 0.374561 1.331241e-01 3.512501e-02 2.710830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1050 CG2_Lyso_131 CE_Lyso_135 1 9.852040e-04 1.508761e-06 ; 0.339507 1.608318e-01 9.252741e-02 4.189900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1051 CG2_Lyso_131 NZ_Lyso_135 1 1.445473e-03 2.558304e-06 ; 0.347795 2.041775e-01 2.403608e-01 4.726697e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1022 1052 -CG2_Lyso_131 NE_Lyso_154 1 0.000000e+00 3.179030e-06 ; 0.348223 -3.179030e-06 5.091825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1212 CG2_Lyso_131 CZ_Lyso_154 1 2.489109e-03 8.917077e-06 ; 0.391168 1.737023e-01 4.076190e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1213 CG2_Lyso_131 NH1_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1214 CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1215 @@ -53962,8 +61317,11 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- C_Lyso_131 N_Lyso_133 1 0.000000e+00 9.681160e-07 ; 0.315375 -9.681160e-07 9.999903e-01 9.398505e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1023 1033 C_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.554427e-06 ; 0.358814 -4.554427e-06 1.000000e+00 7.396171e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1034 C_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.307420e-05 ; 0.391773 -1.307420e-05 3.012489e-01 1.406594e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1023 1035 - C_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.780676e-05 ; 0.401990 -1.780676e-05 8.086500e-05 2.152685e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1036 + C_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.206088e-05 ; 0.389148 -1.206088e-05 8.086500e-05 2.152685e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1036 + C_Lyso_131 CD1_Lyso_133 1 0.000000e+00 3.120013e-06 ; 0.347680 -3.120013e-06 0.000000e+00 2.509731e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1037 + C_Lyso_131 CD2_Lyso_133 1 0.000000e+00 3.120013e-06 ; 0.347680 -3.120013e-06 0.000000e+00 2.509731e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1038 C_Lyso_131 C_Lyso_133 1 3.600544e-03 1.783307e-05 ; 0.412867 1.817398e-01 8.944916e-01 2.708828e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1023 1039 + C_Lyso_131 O_Lyso_133 1 0.000000e+00 4.572338e-07 ; 0.296264 -4.572338e-07 0.000000e+00 2.045498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1023 1040 C_Lyso_131 N_Lyso_134 1 1.748011e-03 2.849926e-06 ; 0.343069 2.680371e-01 9.999346e-01 5.754307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1023 1041 C_Lyso_131 CA_Lyso_134 1 4.185693e-03 1.851422e-05 ; 0.405157 2.365753e-01 1.000000e+00 1.054258e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1042 C_Lyso_131 CB_Lyso_134 1 2.912470e-03 8.756246e-06 ; 0.379906 2.421837e-01 9.987954e-01 9.452657e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1043 @@ -53984,7 +61342,10 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- O_Lyso_131 O_Lyso_132 1 0.000000e+00 3.033641e-06 ; 0.346868 -3.033641e-06 1.000000e+00 8.747942e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1032 O_Lyso_131 N_Lyso_133 1 0.000000e+00 1.935428e-06 ; 0.334117 -1.935428e-06 9.962919e-01 5.990690e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1024 1033 O_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.915584e-06 ; 0.361103 -4.915584e-06 9.809623e-01 4.470295e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1024 1034 - O_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.379317e-06 ; 0.339916 -2.379317e-06 6.434375e-04 1.497840e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1035 + O_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.130941e-06 ; 0.336807 -2.130941e-06 6.434375e-04 1.497840e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1035 + O_Lyso_131 CG_Lyso_133 1 0.000000e+00 7.101598e-06 ; 0.372346 -7.101598e-06 0.000000e+00 2.352931e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1024 1036 + O_Lyso_131 CD1_Lyso_133 1 0.000000e+00 2.778748e-06 ; 0.344340 -2.778748e-06 0.000000e+00 1.030210e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1024 1037 + O_Lyso_131 CD2_Lyso_133 1 0.000000e+00 2.778748e-06 ; 0.344340 -2.778748e-06 0.000000e+00 1.030210e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1024 1038 O_Lyso_131 C_Lyso_133 1 1.733181e-03 3.988331e-06 ; 0.363349 1.882941e-01 7.598932e-01 2.028542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1024 1039 O_Lyso_131 O_Lyso_133 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.877820e-01 6.526840e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1040 O_Lyso_131 N_Lyso_134 1 4.940056e-04 2.529394e-07 ; 0.282844 2.412055e-01 9.921305e-01 9.568002e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1024 1041 @@ -53999,8 +61360,7 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- O_Lyso_131 CD_Lyso_135 1 1.814909e-03 2.639956e-06 ; 0.336607 3.119271e-01 5.826341e-01 5.328350e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1050 O_Lyso_131 CE_Lyso_135 1 1.148346e-03 1.110413e-06 ; 0.314462 2.968940e-01 4.362790e-01 7.032250e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1051 O_Lyso_131 NZ_Lyso_135 1 2.445647e-04 6.863601e-08 ; 0.255874 2.178590e-01 9.533910e-02 7.743675e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1024 1052 - O_Lyso_131 C_Lyso_135 1 0.000000e+00 1.217444e-06 ; 0.321455 -1.217444e-06 6.559500e-05 3.055000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1024 1053 - O_Lyso_131 O_Lyso_135 1 0.000000e+00 5.032471e-06 ; 0.361811 -5.032471e-06 1.712500e-05 3.626100e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1054 + O_Lyso_131 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1054 O_Lyso_131 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1060 O_Lyso_131 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1071 O_Lyso_131 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1085 @@ -54039,11 +61399,13 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- N_Lyso_132 CA_Lyso_133 1 0.000000e+00 4.084425e-06 ; 0.355572 -4.084425e-06 1.000000e+00 9.999144e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1034 N_Lyso_132 CB_Lyso_133 1 0.000000e+00 5.601429e-06 ; 0.365055 -5.601429e-06 4.367312e-01 1.758786e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1035 N_Lyso_132 CG_Lyso_133 1 0.000000e+00 6.412621e-05 ; 0.447287 -6.412621e-05 3.453064e-02 1.711874e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1036 + N_Lyso_132 CD1_Lyso_133 1 0.000000e+00 1.546177e-06 ; 0.327923 -1.546177e-06 0.000000e+00 2.423588e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1037 + N_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.546177e-06 ; 0.327923 -1.546177e-06 0.000000e+00 2.423588e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1038 N_Lyso_132 C_Lyso_133 1 1.952347e-03 9.847745e-06 ; 0.414124 9.676478e-02 2.692942e-01 4.183757e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1025 1039 + N_Lyso_132 O_Lyso_133 1 0.000000e+00 2.188574e-07 ; 0.278621 -2.188574e-07 0.000000e+00 1.585529e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1025 1040 N_Lyso_132 N_Lyso_134 1 3.138430e-03 9.802644e-06 ; 0.382330 2.512012e-01 7.327703e-01 5.830242e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1025 1041 N_Lyso_132 CA_Lyso_134 1 1.037564e-02 1.060612e-04 ; 0.465862 2.537541e-01 6.248791e-01 4.733472e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1042 N_Lyso_132 CB_Lyso_134 1 3.488980e-03 2.408190e-05 ; 0.436347 1.263707e-01 3.367022e-02 2.959170e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1043 - N_Lyso_132 C_Lyso_134 1 0.000000e+00 2.385732e-06 ; 0.339992 -2.385732e-06 3.200750e-05 5.237750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1025 1044 N_Lyso_132 CA_Lyso_135 1 6.325028e-03 7.267303e-05 ; 0.475027 1.376232e-01 2.035835e-02 8.460000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1047 N_Lyso_132 CB_Lyso_135 1 6.166697e-03 4.317585e-05 ; 0.437386 2.201934e-01 9.971945e-02 8.910500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1048 N_Lyso_132 CG_Lyso_135 1 6.461923e-03 4.089760e-05 ; 0.430087 2.552500e-01 1.957701e-01 1.807675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1049 @@ -54060,6 +61422,7 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- CA_Lyso_132 CA_Lyso_134 1 0.000000e+00 2.165234e-05 ; 0.408594 -2.165234e-05 1.000000e+00 5.113669e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1026 1042 CA_Lyso_132 CB_Lyso_134 1 6.672547e-03 1.183695e-04 ; 0.510691 9.403372e-02 7.026834e-01 1.150595e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1026 1043 CA_Lyso_132 C_Lyso_134 1 9.063886e-03 1.163598e-04 ; 0.483892 1.765085e-01 6.750211e-01 2.260687e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1026 1044 + CA_Lyso_132 O_Lyso_134 1 0.000000e+00 2.714730e-06 ; 0.343672 -2.714730e-06 0.000000e+00 3.438324e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1026 1045 CA_Lyso_132 N_Lyso_135 1 5.863443e-03 2.748598e-05 ; 0.409097 3.127045e-01 9.957450e-01 2.425970e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1026 1046 CA_Lyso_132 CA_Lyso_135 1 1.084992e-02 1.169907e-04 ; 0.470025 2.515603e-01 9.987374e-01 7.891672e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1026 1047 CA_Lyso_132 CB_Lyso_135 1 5.248301e-03 2.628601e-05 ; 0.413635 2.619707e-01 9.974861e-01 6.450967e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1026 1048 @@ -54069,33 +61432,50 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- CA_Lyso_132 NZ_Lyso_135 1 3.843578e-03 1.798784e-05 ; 0.408985 2.053204e-01 2.393030e-01 4.603530e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1026 1052 CA_Lyso_132 C_Lyso_135 1 1.256824e-02 1.707230e-04 ; 0.488468 2.313112e-01 1.235067e-01 5.087100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1026 1053 CA_Lyso_132 O_Lyso_135 1 3.159091e-03 2.595287e-05 ; 0.449197 9.613443e-02 9.162675e-03 9.795575e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1026 1054 - CA_Lyso_132 OG_Lyso_136 1 0.000000e+00 6.584199e-06 ; 0.370006 -6.584199e-06 5.474175e-04 1.023160e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1026 1058 CB_Lyso_132 CA_Lyso_133 1 0.000000e+00 3.088651e-05 ; 0.420869 -3.088651e-05 9.999597e-01 9.999997e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1034 CB_Lyso_132 CB_Lyso_133 1 0.000000e+00 2.018849e-05 ; 0.406218 -2.018849e-05 8.792729e-01 5.080444e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1035 CB_Lyso_132 CG_Lyso_133 1 0.000000e+00 4.624247e-05 ; 0.435265 -4.624247e-05 9.361911e-01 2.623202e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1036 CB_Lyso_132 CD1_Lyso_133 1 0.000000e+00 1.033249e-05 ; 0.384164 -1.033249e-05 2.081157e-03 2.769758e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1037 CB_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.033249e-05 ; 0.384164 -1.033249e-05 2.081157e-03 2.769758e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1038 CB_Lyso_132 C_Lyso_133 1 0.000000e+00 1.263826e-04 ; 0.473304 -1.263826e-04 9.316942e-03 6.192185e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1027 1039 - CB_Lyso_132 N_Lyso_135 1 0.000000e+00 7.325099e-06 ; 0.373308 -7.325099e-06 4.432500e-06 2.931570e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1046 + CB_Lyso_132 O_Lyso_133 1 0.000000e+00 1.923859e-06 ; 0.333950 -1.923859e-06 0.000000e+00 2.334826e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1040 + CB_Lyso_132 N_Lyso_134 1 0.000000e+00 3.330857e-06 ; 0.349580 -3.330857e-06 0.000000e+00 1.137091e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1041 + CB_Lyso_132 CA_Lyso_134 1 0.000000e+00 2.767670e-05 ; 0.417039 -2.767670e-05 0.000000e+00 1.653563e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1042 + CB_Lyso_132 CB_Lyso_134 1 0.000000e+00 9.499664e-06 ; 0.381483 -9.499664e-06 0.000000e+00 7.566191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1043 + CB_Lyso_132 C_Lyso_134 1 0.000000e+00 3.671291e-06 ; 0.352426 -3.671291e-06 0.000000e+00 2.708674e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1027 1044 + CB_Lyso_132 O_Lyso_134 1 0.000000e+00 3.693435e-06 ; 0.352603 -3.693435e-06 0.000000e+00 3.748654e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1045 + CB_Lyso_132 N_Lyso_135 1 0.000000e+00 4.075172e-06 ; 0.355505 -4.075172e-06 4.432500e-06 2.931570e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1046 CB_Lyso_132 CA_Lyso_135 1 6.699232e-03 1.520554e-04 ; 0.532104 7.378843e-02 5.113443e-02 1.236134e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1047 CB_Lyso_132 CB_Lyso_135 1 9.146561e-03 1.160273e-04 ; 0.482929 1.802584e-01 2.650507e-01 8.258747e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1048 CB_Lyso_132 CG_Lyso_135 1 7.236997e-03 7.667537e-05 ; 0.468651 1.707658e-01 2.141861e-01 8.011357e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1049 CB_Lyso_132 CD_Lyso_135 1 6.305060e-03 5.223649e-05 ; 0.449829 1.902587e-01 2.554589e-01 6.566512e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1050 CB_Lyso_132 CE_Lyso_135 1 3.983313e-03 2.358018e-05 ; 0.425321 1.682216e-01 2.034475e-01 7.991515e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1051 CB_Lyso_132 NZ_Lyso_135 1 2.841177e-03 1.524902e-05 ; 0.418431 1.323411e-01 6.819199e-02 5.342720e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1027 1052 + CB_Lyso_132 O_Lyso_135 1 0.000000e+00 2.019068e-06 ; 0.335297 -2.019068e-06 0.000000e+00 1.456932e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1054 + CB_Lyso_132 CA_Lyso_136 1 0.000000e+00 3.391280e-05 ; 0.424161 -3.391280e-05 0.000000e+00 2.218760e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1056 + CB_Lyso_132 CB_Lyso_136 1 0.000000e+00 1.670238e-05 ; 0.399851 -1.670238e-05 0.000000e+00 2.461277e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1057 + CB_Lyso_132 OG_Lyso_136 1 0.000000e+00 2.870165e-06 ; 0.345270 -2.870165e-06 0.000000e+00 1.766405e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1027 1058 CG_Lyso_132 O_Lyso_132 1 0.000000e+00 1.044867e-06 ; 0.317386 -1.044867e-06 9.064160e-01 7.014599e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1032 CG_Lyso_132 N_Lyso_133 1 0.000000e+00 5.840562e-06 ; 0.366329 -5.840562e-06 7.861830e-01 8.222729e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1028 1033 CG_Lyso_132 CA_Lyso_133 1 0.000000e+00 2.500699e-05 ; 0.413528 -2.500699e-05 5.965017e-01 4.649316e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1034 CG_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.919916e-05 ; 0.437519 -4.919916e-05 1.135277e-02 6.553781e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1035 CG_Lyso_132 CG_Lyso_133 1 0.000000e+00 5.685061e-05 ; 0.442821 -5.685061e-05 1.654251e-01 4.912138e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1036 - CG_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.440843e-06 ; 0.350527 -3.440843e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1037 - CG_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.440843e-06 ; 0.350527 -3.440843e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1038 + CG_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.537488e-06 ; 0.341744 -2.537488e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1037 + CG_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.537488e-06 ; 0.341744 -2.537488e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1038 + CG_Lyso_132 C_Lyso_133 1 0.000000e+00 2.141193e-06 ; 0.336942 -2.141193e-06 0.000000e+00 1.582255e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1028 1039 + CG_Lyso_132 O_Lyso_133 1 0.000000e+00 7.758455e-07 ; 0.309610 -7.758455e-07 0.000000e+00 1.082438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1040 + CG_Lyso_132 N_Lyso_134 1 0.000000e+00 9.225981e-07 ; 0.314112 -9.225981e-07 0.000000e+00 2.874887e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1028 1041 + CG_Lyso_132 CA_Lyso_134 1 0.000000e+00 8.916705e-06 ; 0.379475 -8.916705e-06 0.000000e+00 5.501699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1042 + CG_Lyso_132 CB_Lyso_134 1 0.000000e+00 3.471514e-06 ; 0.350787 -3.471514e-06 0.000000e+00 3.507070e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1043 + CG_Lyso_132 C_Lyso_134 1 0.000000e+00 3.086508e-06 ; 0.347367 -3.086508e-06 0.000000e+00 4.922197e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1028 1044 + CG_Lyso_132 O_Lyso_134 1 0.000000e+00 5.177446e-07 ; 0.299348 -5.177446e-07 0.000000e+00 1.101343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1045 CG_Lyso_132 CA_Lyso_135 1 0.000000e+00 1.345228e-05 ; 0.392705 -1.345228e-05 2.707012e-03 3.308727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1047 CG_Lyso_132 CB_Lyso_135 1 4.434498e-03 3.319822e-05 ; 0.442295 1.480860e-01 6.306833e-02 3.649727e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1048 CG_Lyso_132 CG_Lyso_135 1 4.475331e-03 3.039008e-05 ; 0.435162 1.647625e-01 9.249826e-02 3.883450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1049 CG_Lyso_132 CD_Lyso_135 1 3.953436e-03 1.911010e-05 ; 0.411195 2.044686e-01 2.123995e-01 4.153512e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1050 CG_Lyso_132 CE_Lyso_135 1 1.993999e-03 5.338468e-06 ; 0.372634 1.861973e-01 1.729640e-01 4.807397e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1051 CG_Lyso_132 NZ_Lyso_135 1 8.814988e-04 1.217512e-06 ; 0.333715 1.595550e-01 8.072964e-02 3.746595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1028 1052 + CG_Lyso_132 CB_Lyso_136 1 0.000000e+00 6.558783e-06 ; 0.369887 -6.558783e-06 0.000000e+00 1.817537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1057 OD1_Lyso_132 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1029 OD1_Lyso_132 C_Lyso_132 1 0.000000e+00 7.335567e-07 ; 0.308167 -7.335567e-07 9.384652e-01 6.835581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1031 OD1_Lyso_132 O_Lyso_132 1 0.000000e+00 1.843715e-06 ; 0.332768 -1.843715e-06 9.897334e-01 5.475563e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1032 @@ -54105,15 +61485,21 @@ OD1_Lyso_132 CB_Lyso_133 1 0.000000e+00 1.460303e-05 ; 0.395400 -1.460303e- OD1_Lyso_132 CG_Lyso_133 1 1.107374e-03 3.688871e-06 ; 0.386456 8.310652e-02 1.782594e-01 3.601916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1036 OD1_Lyso_132 CD1_Lyso_133 1 7.179643e-04 1.453249e-06 ; 0.355664 8.867591e-02 6.964230e-02 1.264186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1037 OD1_Lyso_132 CD2_Lyso_133 1 7.179643e-04 1.453249e-06 ; 0.355664 8.867591e-02 6.964230e-02 1.264186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1038 -OD1_Lyso_132 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1040 -OD1_Lyso_132 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1045 -OD1_Lyso_132 CA_Lyso_135 1 0.000000e+00 4.598018e-06 ; 0.359099 -4.598018e-06 1.362940e-03 2.745182e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1047 +OD1_Lyso_132 C_Lyso_133 1 0.000000e+00 7.390878e-07 ; 0.308360 -7.390878e-07 0.000000e+00 8.907049e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1039 +OD1_Lyso_132 O_Lyso_133 1 0.000000e+00 1.085379e-05 ; 0.385743 -1.085379e-05 0.000000e+00 1.984656e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1040 +OD1_Lyso_132 N_Lyso_134 1 0.000000e+00 5.135266e-07 ; 0.299144 -5.135266e-07 0.000000e+00 2.606490e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1029 1041 +OD1_Lyso_132 CA_Lyso_134 1 0.000000e+00 3.975163e-06 ; 0.354769 -3.975163e-06 0.000000e+00 4.653389e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1042 +OD1_Lyso_132 CB_Lyso_134 1 0.000000e+00 3.368682e-06 ; 0.349909 -3.368682e-06 0.000000e+00 3.249963e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1043 +OD1_Lyso_132 C_Lyso_134 1 0.000000e+00 9.890966e-07 ; 0.315939 -9.890966e-07 0.000000e+00 5.197432e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1044 +OD1_Lyso_132 O_Lyso_134 1 0.000000e+00 8.802881e-06 ; 0.379069 -8.802881e-06 0.000000e+00 2.412672e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1045 +OD1_Lyso_132 CA_Lyso_135 1 0.000000e+00 4.562711e-06 ; 0.358868 -4.562711e-06 1.362940e-03 2.745182e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1047 OD1_Lyso_132 CB_Lyso_135 1 1.235922e-03 2.844182e-06 ; 0.363352 1.342655e-01 3.642281e-02 2.749920e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1048 OD1_Lyso_132 CG_Lyso_135 1 1.549141e-03 3.949248e-06 ; 0.369604 1.519174e-01 6.420682e-02 3.451527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1049 OD1_Lyso_132 CD_Lyso_135 1 9.279949e-04 1.059167e-06 ; 0.323273 2.032669e-01 1.841455e-01 3.685237e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1050 OD1_Lyso_132 CE_Lyso_135 1 4.565829e-04 2.874317e-07 ; 0.292754 1.813195e-01 1.473932e-01 4.499820e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1051 OD1_Lyso_132 NZ_Lyso_135 1 1.237668e-04 2.109966e-08 ; 0.235475 1.814984e-01 9.898927e-02 3.011695e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1029 1052 OD1_Lyso_132 O_Lyso_135 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.418670e-03 1.795662e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1054 +OD1_Lyso_132 CB_Lyso_136 1 0.000000e+00 2.030910e-06 ; 0.335460 -2.030910e-06 0.000000e+00 1.514022e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1057 OD1_Lyso_132 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1060 OD1_Lyso_132 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1071 OD1_Lyso_132 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1085 @@ -54151,16 +61537,27 @@ ND2_Lyso_132 C_Lyso_132 1 0.000000e+00 4.888941e-06 ; 0.360940 -4.888941e- ND2_Lyso_132 O_Lyso_132 1 0.000000e+00 2.837213e-06 ; 0.344938 -2.837213e-06 5.631235e-01 2.550382e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1032 ND2_Lyso_132 N_Lyso_133 1 0.000000e+00 2.711977e-05 ; 0.416333 -2.711977e-05 1.849742e-01 3.982249e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1033 ND2_Lyso_132 CA_Lyso_133 1 0.000000e+00 6.641713e-05 ; 0.448597 -6.641713e-05 1.310927e-01 2.964084e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1034 -ND2_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.925204e-06 ; 0.361162 -4.925204e-06 1.406390e-03 5.116646e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1035 +ND2_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.901756e-06 ; 0.361018 -4.901756e-06 1.406390e-03 5.116646e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1035 ND2_Lyso_132 CG_Lyso_133 1 0.000000e+00 1.148161e-04 ; 0.469534 -1.148161e-04 2.791764e-02 4.112436e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1036 -ND2_Lyso_132 CD1_Lyso_133 1 0.000000e+00 8.170607e-06 ; 0.376722 -8.170607e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1037 -ND2_Lyso_132 CD2_Lyso_133 1 0.000000e+00 8.170607e-06 ; 0.376722 -8.170607e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1038 +ND2_Lyso_132 CD1_Lyso_133 1 0.000000e+00 4.305967e-06 ; 0.357141 -4.305967e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1037 +ND2_Lyso_132 CD2_Lyso_133 1 0.000000e+00 4.305967e-06 ; 0.357141 -4.305967e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1038 +ND2_Lyso_132 C_Lyso_133 1 0.000000e+00 2.586809e-06 ; 0.342292 -2.586809e-06 0.000000e+00 1.120285e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1030 1039 +ND2_Lyso_132 O_Lyso_133 1 0.000000e+00 2.321583e-06 ; 0.339220 -2.321583e-06 0.000000e+00 9.654511e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1040 +ND2_Lyso_132 N_Lyso_134 1 0.000000e+00 1.298930e-06 ; 0.323196 -1.298930e-06 0.000000e+00 3.376781e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1041 +ND2_Lyso_132 CA_Lyso_134 1 0.000000e+00 1.229067e-05 ; 0.389761 -1.229067e-05 0.000000e+00 7.377698e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1042 +ND2_Lyso_132 CB_Lyso_134 1 0.000000e+00 1.013236e-05 ; 0.383539 -1.013236e-05 0.000000e+00 4.777039e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1043 +ND2_Lyso_132 C_Lyso_134 1 0.000000e+00 1.574976e-06 ; 0.328427 -1.574976e-06 0.000000e+00 9.203405e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1030 1044 +ND2_Lyso_132 O_Lyso_134 1 0.000000e+00 1.965236e-06 ; 0.334542 -1.965236e-06 0.000000e+00 1.327581e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1045 +ND2_Lyso_132 N_Lyso_135 1 0.000000e+00 1.510454e-06 ; 0.327285 -1.510454e-06 0.000000e+00 1.459807e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1046 ND2_Lyso_132 CA_Lyso_135 1 0.000000e+00 1.066188e-04 ; 0.466645 -1.066188e-04 5.939252e-03 6.630640e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1047 ND2_Lyso_132 CB_Lyso_135 1 4.254076e-03 2.905053e-05 ; 0.435570 1.557387e-01 1.115319e-01 5.570517e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1048 ND2_Lyso_132 CG_Lyso_135 1 2.105419e-03 7.920952e-06 ; 0.394372 1.399071e-01 9.583736e-02 6.491348e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1049 ND2_Lyso_132 CD_Lyso_135 1 1.917245e-03 5.526083e-06 ; 0.377245 1.662945e-01 1.657813e-01 6.757980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1050 ND2_Lyso_132 CE_Lyso_135 1 8.932002e-04 1.220375e-06 ; 0.333112 1.634347e-01 1.777978e-01 7.657860e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1051 ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e-01 1.099676e-01 5.960908e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1030 1052 +ND2_Lyso_132 CA_Lyso_136 1 0.000000e+00 1.423278e-05 ; 0.394555 -1.423278e-05 0.000000e+00 2.613095e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1056 +ND2_Lyso_132 CB_Lyso_136 1 0.000000e+00 7.224968e-06 ; 0.372880 -7.224968e-06 0.000000e+00 3.629415e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1057 +ND2_Lyso_132 OG_Lyso_136 1 0.000000e+00 1.233557e-06 ; 0.321808 -1.233557e-06 0.000000e+00 2.443225e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1030 1058 C_Lyso_132 CG_Lyso_133 1 0.000000e+00 2.606539e-05 ; 0.414959 -2.606539e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1036 C_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.386704e-05 ; 0.411923 -2.386704e-05 8.852370e-01 6.172964e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1037 C_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.386704e-05 ; 0.411923 -2.386704e-05 8.852370e-01 6.172964e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1038 @@ -54169,6 +61566,7 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- C_Lyso_132 CA_Lyso_134 1 0.000000e+00 4.485307e-06 ; 0.358357 -4.485307e-06 1.000000e+00 8.253496e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1042 C_Lyso_132 CB_Lyso_134 1 0.000000e+00 9.838732e-06 ; 0.382600 -9.838732e-06 4.262758e-01 2.020803e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1043 C_Lyso_132 C_Lyso_134 1 3.334212e-03 1.586855e-05 ; 0.410132 1.751415e-01 9.465879e-01 3.254681e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1031 1044 + C_Lyso_132 O_Lyso_134 1 0.000000e+00 5.450672e-07 ; 0.300634 -5.450672e-07 0.000000e+00 3.131631e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1031 1045 C_Lyso_132 N_Lyso_135 1 1.675979e-03 2.374420e-06 ; 0.335131 2.957467e-01 9.988587e-01 3.372542e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1031 1046 C_Lyso_132 CA_Lyso_135 1 5.253714e-03 2.414646e-05 ; 0.407754 2.857717e-01 9.991867e-01 4.087525e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1047 C_Lyso_132 CB_Lyso_135 1 4.395608e-03 1.588282e-05 ; 0.391728 3.041236e-01 9.889195e-01 2.841897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1031 1048 @@ -54184,8 +61582,8 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- O_Lyso_132 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1032 1032 O_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999888e-01 9.999277e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1032 1035 O_Lyso_132 CG_Lyso_133 1 0.000000e+00 3.425154e-05 ; 0.424512 -3.425154e-05 8.869272e-01 8.721060e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1032 1036 - O_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.071238e-06 ; 0.347224 -3.071238e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1037 - O_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.071238e-06 ; 0.347224 -3.071238e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1038 + O_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.055587e-06 ; 0.347076 -3.055587e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1037 + O_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.055587e-06 ; 0.347076 -3.055587e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1038 O_Lyso_132 C_Lyso_133 1 0.000000e+00 6.179154e-07 ; 0.303793 -6.179154e-07 9.999893e-01 9.855337e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1032 1039 O_Lyso_132 O_Lyso_133 1 0.000000e+00 5.296314e-06 ; 0.363355 -5.296314e-06 9.999742e-01 8.947482e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1032 1040 O_Lyso_132 N_Lyso_134 1 0.000000e+00 1.773163e-06 ; 0.331687 -1.773163e-06 9.938317e-01 6.930728e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1032 1041 @@ -54243,17 +61641,11 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- N_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.991233e-06 ; 0.354889 -3.991233e-06 1.000000e+00 9.999659e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1042 N_Lyso_133 CB_Lyso_134 1 0.000000e+00 3.970925e-06 ; 0.354738 -3.970925e-06 3.931978e-01 1.833065e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1033 1043 N_Lyso_133 C_Lyso_134 1 1.968433e-03 9.964435e-06 ; 0.414370 9.721393e-02 2.526891e-01 3.891996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1033 1044 + N_Lyso_133 O_Lyso_134 1 0.000000e+00 2.461945e-07 ; 0.281367 -2.461945e-07 0.000000e+00 2.191723e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1033 1045 N_Lyso_133 N_Lyso_135 1 3.443077e-03 1.019634e-05 ; 0.378951 2.906625e-01 8.472727e-01 3.154747e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1033 1046 N_Lyso_133 CA_Lyso_135 1 1.216832e-02 1.239657e-04 ; 0.465599 2.986065e-01 5.575830e-01 1.781817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1047 N_Lyso_133 CB_Lyso_135 1 4.210710e-03 3.107974e-05 ; 0.441252 1.426176e-01 2.241202e-02 1.017882e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1048 N_Lyso_133 CG_Lyso_135 1 3.275206e-03 2.158034e-05 ; 0.432982 1.242679e-01 1.574463e-02 1.232135e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1049 - N_Lyso_133 CD_Lyso_135 1 0.000000e+00 4.116699e-06 ; 0.355805 -4.116699e-06 6.577500e-04 2.991175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1050 - N_Lyso_133 CE_Lyso_135 1 0.000000e+00 5.438112e-06 ; 0.364156 -5.438112e-06 6.261750e-05 6.423350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1051 - N_Lyso_133 C_Lyso_135 1 0.000000e+00 1.723596e-06 ; 0.330905 -1.723596e-06 5.658800e-04 2.136750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1033 1053 - N_Lyso_133 N_Lyso_136 1 0.000000e+00 1.262419e-06 ; 0.322429 -1.262419e-06 7.979000e-05 2.377500e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1033 1055 - N_Lyso_133 CA_Lyso_136 1 0.000000e+00 9.179211e-06 ; 0.380394 -9.179211e-06 3.604875e-04 7.374000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1056 - N_Lyso_133 OG_Lyso_136 1 0.000000e+00 8.115704e-07 ; 0.310773 -8.115704e-07 3.316575e-04 3.020025e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1033 1058 - N_Lyso_133 CG1_Lyso_150 1 0.000000e+00 4.548141e-06 ; 0.358773 -4.548141e-06 3.052000e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1183 N_Lyso_133 CD_Lyso_150 1 4.694803e-03 3.203896e-05 ; 0.435522 1.719873e-01 3.943870e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1033 1185 CA_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.061534e-05 ; 0.430584 -4.061534e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1034 1043 CA_Lyso_133 C_Lyso_134 1 0.000000e+00 9.812900e-06 ; 0.382516 -9.812900e-06 9.999976e-01 9.999992e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1044 @@ -54264,13 +61656,13 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CA_Lyso_133 CG_Lyso_135 1 0.000000e+00 5.546957e-05 ; 0.441914 -5.546957e-05 1.294547e-01 1.079533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1049 CA_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.435267e-05 ; 0.394831 -1.435267e-05 2.931575e-03 3.069036e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1050 CA_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.776192e-05 ; 0.401906 -1.776192e-05 1.950865e-03 3.128478e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1051 + CA_Lyso_133 NZ_Lyso_135 1 0.000000e+00 8.439310e-06 ; 0.377739 -8.439310e-06 0.000000e+00 2.084118e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1034 1052 CA_Lyso_133 C_Lyso_135 1 8.138578e-03 8.819029e-05 ; 0.470412 1.877657e-01 8.161435e-01 2.200968e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1053 CA_Lyso_133 O_Lyso_135 1 0.000000e+00 8.592042e-06 ; 0.378304 -8.592042e-06 5.370715e-02 2.596586e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1034 1054 CA_Lyso_133 N_Lyso_136 1 6.636574e-03 3.971185e-05 ; 0.426085 2.772731e-01 6.418985e-01 3.092448e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1034 1055 CA_Lyso_133 CA_Lyso_136 1 1.363989e-02 2.149617e-04 ; 0.500716 2.163718e-01 9.557612e-01 1.486401e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1056 CA_Lyso_133 CB_Lyso_136 1 5.564369e-03 3.546676e-05 ; 0.430594 2.182480e-01 9.982986e-01 1.497503e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1057 CA_Lyso_133 OG_Lyso_136 1 4.611126e-03 2.136173e-05 ; 0.408293 2.488386e-01 9.553670e-01 7.954875e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1034 1058 - CA_Lyso_133 C_Lyso_136 1 0.000000e+00 1.717486e-05 ; 0.400782 -1.717486e-05 1.824150e-04 2.036725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1059 CA_Lyso_133 CE3_Lyso_138 1 1.477541e-02 1.714790e-04 ; 0.475823 3.182792e-01 6.583844e-01 7.260000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1080 CA_Lyso_133 CZ3_Lyso_138 1 1.129277e-02 9.577744e-05 ; 0.451589 3.328726e-01 8.718388e-01 5.478700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1082 CA_Lyso_133 CH2_Lyso_138 1 6.679581e-03 9.307966e-05 ; 0.490551 1.198350e-01 1.445730e-02 6.320500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1083 @@ -54280,8 +61672,6 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CA_Lyso_133 CD2_Lyso_139 1 1.110963e-02 1.274230e-04 ; 0.474888 2.421537e-01 1.521603e-01 3.112500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1091 CA_Lyso_133 CE1_Lyso_139 1 6.809035e-03 8.242638e-05 ; 0.479178 1.406193e-01 2.156657e-02 1.075650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1092 CA_Lyso_133 CE2_Lyso_139 1 6.809035e-03 8.242638e-05 ; 0.479178 1.406193e-01 2.156657e-02 1.075650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1093 - CA_Lyso_133 CZ_Lyso_139 1 0.000000e+00 2.001400e-05 ; 0.405924 -2.001400e-05 4.395250e-05 1.891375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1094 - CA_Lyso_133 CA_Lyso_150 1 0.000000e+00 6.595612e-05 ; 0.448337 -6.595612e-05 1.384445e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1181 CA_Lyso_133 CB_Lyso_150 1 3.596289e-02 1.003025e-03 ; 0.550693 3.223571e-01 7.121291e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1182 CA_Lyso_133 CG1_Lyso_150 1 1.073061e-02 8.472004e-05 ; 0.446232 3.397838e-01 9.958484e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1183 CA_Lyso_133 CG2_Lyso_150 1 1.770403e-02 2.970843e-04 ; 0.505981 2.637572e-01 2.305904e-01 1.741000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1034 1184 @@ -54289,118 +61679,157 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CB_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.323177e-05 ; 0.423444 -3.323177e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1042 CB_Lyso_133 CB_Lyso_134 1 0.000000e+00 1.977190e-05 ; 0.405512 -1.977190e-05 6.212241e-01 3.266698e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1043 CB_Lyso_133 C_Lyso_134 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 5.786405e-03 5.254339e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1044 - CB_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.345957e-05 ; 0.423685 -3.345957e-05 3.067000e-04 1.184586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1047 + CB_Lyso_133 O_Lyso_134 1 0.000000e+00 1.953319e-06 ; 0.334373 -1.953319e-06 0.000000e+00 2.427207e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1035 1045 + CB_Lyso_133 N_Lyso_135 1 0.000000e+00 3.112508e-06 ; 0.347610 -3.112508e-06 0.000000e+00 9.973470e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1035 1046 + CB_Lyso_133 CA_Lyso_135 1 0.000000e+00 2.593641e-05 ; 0.414788 -2.593641e-05 3.067000e-04 1.184586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1047 + CB_Lyso_133 CB_Lyso_135 1 0.000000e+00 1.126412e-05 ; 0.386938 -1.126412e-05 0.000000e+00 5.666102e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1048 + CB_Lyso_133 CG_Lyso_135 1 0.000000e+00 1.337607e-05 ; 0.392519 -1.337607e-05 0.000000e+00 6.041158e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1049 + CB_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.046727e-05 ; 0.384579 -1.046727e-05 0.000000e+00 3.090024e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1050 + CB_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.236359e-05 ; 0.389953 -1.236359e-05 0.000000e+00 3.456019e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1051 + CB_Lyso_133 NZ_Lyso_135 1 0.000000e+00 6.214825e-06 ; 0.368230 -6.214825e-06 0.000000e+00 2.275179e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1035 1052 + CB_Lyso_133 C_Lyso_135 1 0.000000e+00 3.686369e-06 ; 0.352547 -3.686369e-06 0.000000e+00 2.255365e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1053 + CB_Lyso_133 O_Lyso_135 1 0.000000e+00 2.919826e-06 ; 0.345764 -2.919826e-06 0.000000e+00 3.029504e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1035 1054 + CB_Lyso_133 N_Lyso_136 1 0.000000e+00 4.339761e-06 ; 0.357373 -4.339761e-06 0.000000e+00 4.694722e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1035 1055 CB_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.179337e-04 ; 0.470583 -1.179337e-04 2.577754e-02 1.941189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1056 CB_Lyso_133 CB_Lyso_136 1 7.660716e-03 9.605272e-05 ; 0.481992 1.527457e-01 3.252843e-01 1.720962e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1057 CB_Lyso_133 OG_Lyso_136 1 2.708254e-03 1.526880e-05 ; 0.421877 1.200919e-01 9.906336e-02 9.824445e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1035 1058 - CB_Lyso_133 CD2_Lyso_138 1 0.000000e+00 8.737701e-06 ; 0.378835 -8.737701e-06 1.203175e-04 3.947500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1077 + CB_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.564146e-05 ; 0.397670 -1.564146e-05 0.000000e+00 1.570032e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1065 CB_Lyso_133 CE3_Lyso_138 1 9.075542e-03 6.367646e-05 ; 0.437540 3.233748e-01 7.262129e-01 2.364775e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1080 CB_Lyso_133 CZ3_Lyso_138 1 4.567026e-03 1.539507e-05 ; 0.387220 3.387079e-01 9.754439e-01 4.502950e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1082 CB_Lyso_133 CH2_Lyso_138 1 9.855772e-03 8.532425e-05 ; 0.453138 2.846091e-01 3.444292e-01 5.744625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1083 CB_Lyso_133 CB_Lyso_139 1 8.138674e-03 1.255871e-04 ; 0.498959 1.318567e-01 1.822018e-02 1.516000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1088 - CB_Lyso_133 CG_Lyso_139 1 0.000000e+00 6.997439e-06 ; 0.371888 -6.997439e-06 7.261025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1089 CB_Lyso_133 CD1_Lyso_139 1 5.103581e-03 3.714612e-05 ; 0.440223 1.752979e-01 4.203285e-02 5.811500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1090 CB_Lyso_133 CD2_Lyso_139 1 5.103581e-03 3.714612e-05 ; 0.440223 1.752979e-01 4.203285e-02 5.811500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1091 CB_Lyso_133 CE1_Lyso_139 1 2.767703e-03 1.929780e-05 ; 0.437084 9.923642e-02 9.726252e-03 2.328925e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1092 CB_Lyso_133 CE2_Lyso_139 1 2.767703e-03 1.929780e-05 ; 0.437084 9.923642e-02 9.726252e-03 2.328925e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1093 - CB_Lyso_133 CZ_Lyso_139 1 0.000000e+00 9.074563e-06 ; 0.380031 -9.074563e-06 8.496000e-05 2.766450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1094 CB_Lyso_133 CA_Lyso_150 1 2.177897e-02 3.796695e-04 ; 0.509207 3.123266e-01 5.871304e-01 2.496750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1181 CB_Lyso_133 CB_Lyso_150 1 1.249381e-02 1.153106e-04 ; 0.457997 3.384233e-01 9.701159e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1182 CB_Lyso_133 CG1_Lyso_150 1 2.111356e-03 3.277812e-06 ; 0.340281 3.399998e-01 9.999958e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1183 CB_Lyso_133 CG2_Lyso_150 1 9.437158e-03 6.872535e-05 ; 0.440263 3.239706e-01 7.345855e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1184 CB_Lyso_133 CD_Lyso_150 1 1.596200e-03 1.873422e-06 ; 0.324782 3.400000e-01 1.000000e+00 5.002500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1185 - CB_Lyso_133 CB_Lyso_153 1 0.000000e+00 1.814498e-05 ; 0.402621 -1.814498e-05 3.346000e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1204 CG_Lyso_133 O_Lyso_133 1 0.000000e+00 7.973452e-06 ; 0.375956 -7.973452e-06 9.999709e-01 9.995989e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1040 CG_Lyso_133 N_Lyso_134 1 0.000000e+00 1.012288e-04 ; 0.464632 -1.012288e-04 1.000000e+00 9.999815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1041 CG_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.907772e-04 ; 0.519989 -3.907772e-04 9.963378e-01 9.907097e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1042 - CG_Lyso_133 CB_Lyso_134 1 0.000000e+00 2.331277e-05 ; 0.411118 -2.331277e-05 5.691400e-04 1.456038e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1043 + CG_Lyso_133 CB_Lyso_134 1 0.000000e+00 1.994253e-05 ; 0.405803 -1.994253e-05 5.691400e-04 1.456038e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1043 + CG_Lyso_133 C_Lyso_134 1 0.000000e+00 1.313573e-05 ; 0.391926 -1.313573e-05 0.000000e+00 2.323148e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1044 + CG_Lyso_133 O_Lyso_134 1 0.000000e+00 8.072259e-06 ; 0.376342 -8.072259e-06 0.000000e+00 1.726442e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1045 + CG_Lyso_133 N_Lyso_135 1 0.000000e+00 6.296402e-06 ; 0.368630 -6.296402e-06 0.000000e+00 6.100911e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1046 + CG_Lyso_133 CA_Lyso_135 1 0.000000e+00 5.621412e-05 ; 0.442405 -5.621412e-05 0.000000e+00 1.275153e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1047 + CG_Lyso_133 CB_Lyso_135 1 0.000000e+00 2.922281e-05 ; 0.418932 -2.922281e-05 0.000000e+00 6.338033e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1048 + CG_Lyso_133 CG_Lyso_135 1 0.000000e+00 2.680272e-05 ; 0.415925 -2.680272e-05 0.000000e+00 6.610841e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1049 + CG_Lyso_133 CD_Lyso_135 1 0.000000e+00 2.266730e-05 ; 0.410157 -2.266730e-05 0.000000e+00 4.334805e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1050 + CG_Lyso_133 CE_Lyso_135 1 0.000000e+00 2.579722e-05 ; 0.414602 -2.579722e-05 0.000000e+00 4.419246e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1051 + CG_Lyso_133 NZ_Lyso_135 1 0.000000e+00 1.209968e-05 ; 0.389252 -1.209968e-05 0.000000e+00 2.725606e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1036 1052 + CG_Lyso_133 C_Lyso_135 1 0.000000e+00 7.220714e-06 ; 0.372862 -7.220714e-06 0.000000e+00 1.874438e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1053 + CG_Lyso_133 O_Lyso_135 1 0.000000e+00 5.449548e-06 ; 0.364220 -5.449548e-06 0.000000e+00 2.740825e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1054 + CG_Lyso_133 N_Lyso_136 1 0.000000e+00 8.720054e-06 ; 0.378771 -8.720054e-06 0.000000e+00 3.873822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1055 CG_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.920871e-04 ; 0.490108 -1.920871e-04 3.108312e-02 2.410043e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1056 CG_Lyso_133 CB_Lyso_136 1 8.139401e-03 1.242241e-04 ; 0.498045 1.333273e-01 2.803728e-01 2.155377e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1057 CG_Lyso_133 OG_Lyso_136 1 2.413860e-03 1.446433e-05 ; 0.426185 1.007084e-01 7.784298e-02 1.120991e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1036 1058 - CG_Lyso_133 CB_Lyso_138 1 0.000000e+00 4.044816e-05 ; 0.430436 -4.044816e-05 2.440375e-04 3.483250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1074 + CG_Lyso_133 O_Lyso_136 1 0.000000e+00 4.172531e-06 ; 0.356205 -4.172531e-06 0.000000e+00 1.484745e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1060 + CG_Lyso_133 CB_Lyso_137 1 0.000000e+00 3.270852e-05 ; 0.422884 -3.270852e-05 0.000000e+00 1.732020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1063 + CG_Lyso_133 CG_Lyso_137 1 0.000000e+00 3.671504e-05 ; 0.426976 -3.671504e-05 0.000000e+00 3.948088e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1064 + CG_Lyso_133 CD_Lyso_137 1 0.000000e+00 3.765712e-05 ; 0.427879 -3.765712e-05 0.000000e+00 4.792108e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1065 + CG_Lyso_133 CZ_Lyso_137 1 0.000000e+00 1.446153e-05 ; 0.395080 -1.446153e-05 0.000000e+00 2.920860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1067 + CG_Lyso_133 NH1_Lyso_137 1 0.000000e+00 8.284505e-06 ; 0.377157 -8.284505e-06 0.000000e+00 2.659290e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1068 + CG_Lyso_133 NH2_Lyso_137 1 0.000000e+00 8.284505e-06 ; 0.377157 -8.284505e-06 0.000000e+00 2.659290e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1069 CG_Lyso_133 CD2_Lyso_138 1 6.345105e-03 7.342785e-05 ; 0.475595 1.370745e-01 2.014455e-02 1.896350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1077 - CG_Lyso_133 CE2_Lyso_138 1 0.000000e+00 1.306718e-05 ; 0.391756 -1.306718e-05 1.429867e-03 5.626625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1079 CG_Lyso_133 CE3_Lyso_138 1 8.675772e-03 6.031152e-05 ; 0.436866 3.120010e-01 5.834632e-01 6.928300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1080 CG_Lyso_133 CZ3_Lyso_138 1 5.227614e-03 2.031707e-05 ; 0.396515 3.362684e-01 9.307113e-01 1.436620e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1082 CG_Lyso_133 CH2_Lyso_138 1 1.077189e-02 1.014781e-04 ; 0.459565 2.858589e-01 4.179605e-01 1.706950e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1083 - CG_Lyso_133 CA_Lyso_139 1 0.000000e+00 7.840530e-05 ; 0.454844 -7.840530e-05 3.996625e-04 2.721000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1087 CG_Lyso_133 CB_Lyso_139 1 5.894485e-03 1.199958e-04 ; 0.522541 7.238784e-02 5.801932e-03 6.578750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1088 - CG_Lyso_133 CE1_Lyso_139 1 0.000000e+00 1.356196e-05 ; 0.392971 -1.356196e-05 1.115790e-03 4.787375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1092 - CG_Lyso_133 CE2_Lyso_139 1 0.000000e+00 1.356196e-05 ; 0.392971 -1.356196e-05 1.115790e-03 4.787375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1093 - CG_Lyso_133 CB_Lyso_149 1 0.000000e+00 9.167532e-05 ; 0.460809 -9.167532e-05 1.063000e-04 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1175 CG_Lyso_133 CA_Lyso_150 1 2.930249e-02 7.052943e-04 ; 0.537334 3.043538e-01 5.036230e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1181 CG_Lyso_133 CB_Lyso_150 1 2.720831e-02 5.605217e-04 ; 0.523579 3.301800e-01 8.278170e-01 2.496500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1182 CG_Lyso_133 CG1_Lyso_150 1 7.188739e-03 3.801236e-05 ; 0.417393 3.398761e-01 9.976192e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1183 CG_Lyso_133 CG2_Lyso_150 1 1.744433e-02 2.748718e-04 ; 0.500702 2.767695e-01 2.961996e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1184 CG_Lyso_133 CD_Lyso_150 1 5.336136e-03 2.094743e-05 ; 0.397177 3.398310e-01 9.967528e-01 5.002000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1185 - CG_Lyso_133 CA_Lyso_153 1 0.000000e+00 7.666283e-05 ; 0.453993 -7.666283e-05 4.755725e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1203 CG_Lyso_133 CB_Lyso_153 1 1.164017e-02 1.843375e-04 ; 0.501121 1.837576e-01 4.946366e-02 6.182500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1204 CD1_Lyso_133 C_Lyso_133 1 0.000000e+00 1.133837e-05 ; 0.387150 -1.133837e-05 9.999778e-01 9.985955e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1039 CD1_Lyso_133 O_Lyso_133 1 6.228889e-04 1.350039e-06 ; 0.359740 7.184804e-02 8.996315e-01 2.257525e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1040 CD1_Lyso_133 N_Lyso_134 1 0.000000e+00 3.910368e-06 ; 0.354284 -3.910368e-06 4.535035e-03 5.059083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1041 CD1_Lyso_133 CA_Lyso_134 1 0.000000e+00 2.224860e-05 ; 0.409520 -2.224860e-05 1.587193e-03 2.707661e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1042 -CD1_Lyso_133 N_Lyso_136 1 0.000000e+00 3.215301e-06 ; 0.348553 -3.215301e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1055 +CD1_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.164394e-06 ; 0.356147 -4.164394e-06 0.000000e+00 1.351303e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1043 +CD1_Lyso_133 C_Lyso_134 1 0.000000e+00 3.226128e-06 ; 0.348650 -3.226128e-06 0.000000e+00 2.357278e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1044 +CD1_Lyso_133 O_Lyso_134 1 0.000000e+00 2.489650e-06 ; 0.341202 -2.489650e-06 0.000000e+00 6.665852e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1045 +CD1_Lyso_133 N_Lyso_135 1 0.000000e+00 1.518808e-06 ; 0.327435 -1.518808e-06 0.000000e+00 1.758437e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1046 +CD1_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.488720e-05 ; 0.396036 -1.488720e-05 0.000000e+00 3.219441e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1047 +CD1_Lyso_133 CB_Lyso_135 1 0.000000e+00 8.303948e-06 ; 0.377231 -8.303948e-06 0.000000e+00 2.454519e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1048 +CD1_Lyso_133 CG_Lyso_135 1 0.000000e+00 9.412754e-06 ; 0.381191 -9.412754e-06 0.000000e+00 3.471438e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1049 +CD1_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.014611e-05 ; 0.383582 -1.014611e-05 0.000000e+00 2.117191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1050 +CD1_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.429797e-05 ; 0.394705 -1.429797e-05 0.000000e+00 3.224610e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1051 +CD1_Lyso_133 NZ_Lyso_135 1 0.000000e+00 7.071788e-06 ; 0.372215 -7.071788e-06 0.000000e+00 1.671854e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1037 1052 +CD1_Lyso_133 C_Lyso_135 1 0.000000e+00 1.846212e-06 ; 0.332805 -1.846212e-06 0.000000e+00 7.297865e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1053 +CD1_Lyso_133 O_Lyso_135 1 0.000000e+00 2.108292e-06 ; 0.336507 -2.108292e-06 0.000000e+00 1.380444e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1054 +CD1_Lyso_133 N_Lyso_136 1 0.000000e+00 2.762048e-06 ; 0.344167 -2.762048e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1055 CD1_Lyso_133 CA_Lyso_136 1 5.448845e-03 8.174098e-05 ; 0.496618 9.080485e-02 6.929993e-02 1.207478e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1056 CD1_Lyso_133 CB_Lyso_136 1 3.240024e-03 1.414590e-05 ; 0.404278 1.855265e-01 4.370639e-01 1.230567e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1057 CD1_Lyso_133 OG_Lyso_136 1 1.150326e-03 2.107390e-06 ; 0.349801 1.569774e-01 1.491563e-01 7.274215e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1037 1058 -CD1_Lyso_133 CA_Lyso_138 1 0.000000e+00 3.404659e-05 ; 0.424300 -3.404659e-05 8.408250e-05 2.827750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1073 -CD1_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.139001e-06 ; 0.362443 -5.139001e-06 8.135800e-04 1.615775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1075 +CD1_Lyso_133 CB_Lyso_137 1 0.000000e+00 1.210891e-05 ; 0.389277 -1.210891e-05 0.000000e+00 2.013402e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1063 +CD1_Lyso_133 CG_Lyso_137 1 0.000000e+00 1.317532e-05 ; 0.392025 -1.317532e-05 0.000000e+00 3.689457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1064 +CD1_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.221047e-05 ; 0.389548 -1.221047e-05 0.000000e+00 5.579335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1065 +CD1_Lyso_133 NE_Lyso_137 1 0.000000e+00 2.877157e-06 ; 0.345340 -2.877157e-06 0.000000e+00 1.984622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1066 +CD1_Lyso_133 CZ_Lyso_137 1 0.000000e+00 5.400376e-06 ; 0.363945 -5.400376e-06 0.000000e+00 3.664367e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1067 +CD1_Lyso_133 NH1_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1068 +CD1_Lyso_133 NH2_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1069 CD1_Lyso_133 CD2_Lyso_138 1 2.187299e-03 1.307323e-05 ; 0.426003 9.148993e-02 8.379310e-03 3.651525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1077 -CD1_Lyso_133 CE2_Lyso_138 1 0.000000e+00 5.630961e-06 ; 0.365215 -5.630961e-06 4.117475e-04 7.244550e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1079 CD1_Lyso_133 CE3_Lyso_138 1 3.363632e-03 1.230833e-05 ; 0.392553 2.298041e-01 1.199764e-01 7.871350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1080 CD1_Lyso_133 CZ2_Lyso_138 1 2.855626e-03 2.146959e-05 ; 0.442609 9.495521e-02 9.092150e-03 1.462610e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1081 CD1_Lyso_133 CZ3_Lyso_138 1 3.008326e-03 6.878868e-06 ; 0.362966 3.289068e-01 8.077818e-01 1.180810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1082 CD1_Lyso_133 CH2_Lyso_138 1 4.597223e-03 1.975609e-05 ; 0.403213 2.674423e-01 2.651257e-01 1.543277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1083 -CD1_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.634964e-05 ; 0.399140 -1.634964e-05 9.275750e-05 1.470450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1088 -CD1_Lyso_133 CD1_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1090 -CD1_Lyso_133 CD2_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1091 -CD1_Lyso_133 CA_Lyso_149 1 0.000000e+00 2.544060e-05 ; 0.414121 -2.544060e-05 9.012000e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1174 CD1_Lyso_133 CB_Lyso_149 1 7.458646e-03 1.427314e-04 ; 0.517182 9.744069e-02 9.395905e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1175 CD1_Lyso_133 CG1_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1176 CD1_Lyso_133 CG2_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1177 CD1_Lyso_133 C_Lyso_149 1 2.872135e-03 2.387932e-05 ; 0.450094 8.636299e-02 7.592112e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1178 -CD1_Lyso_133 O_Lyso_149 1 0.000000e+00 1.693463e-06 ; 0.330419 -1.693463e-06 6.319400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1179 CD1_Lyso_133 N_Lyso_150 1 3.096679e-03 1.780012e-05 ; 0.423241 1.346820e-01 1.923815e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1180 CD1_Lyso_133 CA_Lyso_150 1 9.174556e-03 6.646653e-05 ; 0.439882 3.165972e-01 6.374172e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1181 CD1_Lyso_133 CB_Lyso_150 1 1.155329e-02 1.027756e-04 ; 0.455195 3.246845e-01 7.447467e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1182 CD1_Lyso_133 CG1_Lyso_150 1 3.250887e-03 7.833564e-06 ; 0.366150 3.372751e-01 9.489174e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1183 CD1_Lyso_133 CG2_Lyso_150 1 8.554028e-03 6.596374e-05 ; 0.444484 2.773167e-01 2.993352e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1184 CD1_Lyso_133 CD_Lyso_150 1 2.037609e-03 3.101469e-06 ; 0.339162 3.346679e-01 9.024843e-01 5.997750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1185 -CD1_Lyso_133 O_Lyso_150 1 0.000000e+00 1.795390e-06 ; 0.332032 -1.795390e-06 4.056150e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1187 CD1_Lyso_133 CA_Lyso_153 1 1.236663e-02 2.071822e-04 ; 0.505844 1.845400e-01 5.021402e-02 1.759500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1203 CD1_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e-01 4.032760e-01 2.498750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1204 CD2_Lyso_133 C_Lyso_133 1 0.000000e+00 1.133837e-05 ; 0.387150 -1.133837e-05 9.999778e-01 9.985955e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1039 CD2_Lyso_133 O_Lyso_133 1 6.228889e-04 1.350039e-06 ; 0.359740 7.184804e-02 8.996315e-01 2.257525e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1040 CD2_Lyso_133 N_Lyso_134 1 0.000000e+00 3.910368e-06 ; 0.354284 -3.910368e-06 4.535035e-03 5.059083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1041 CD2_Lyso_133 CA_Lyso_134 1 0.000000e+00 2.224860e-05 ; 0.409520 -2.224860e-05 1.587193e-03 2.707661e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1042 -CD2_Lyso_133 N_Lyso_136 1 0.000000e+00 3.215301e-06 ; 0.348553 -3.215301e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1055 +CD2_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.164394e-06 ; 0.356147 -4.164394e-06 0.000000e+00 1.351303e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1043 +CD2_Lyso_133 C_Lyso_134 1 0.000000e+00 3.226128e-06 ; 0.348650 -3.226128e-06 0.000000e+00 2.357278e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1044 +CD2_Lyso_133 O_Lyso_134 1 0.000000e+00 2.489650e-06 ; 0.341202 -2.489650e-06 0.000000e+00 6.665852e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1045 +CD2_Lyso_133 N_Lyso_135 1 0.000000e+00 1.518808e-06 ; 0.327435 -1.518808e-06 0.000000e+00 1.758437e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1046 +CD2_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.488720e-05 ; 0.396036 -1.488720e-05 0.000000e+00 3.219441e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1047 +CD2_Lyso_133 CB_Lyso_135 1 0.000000e+00 8.303948e-06 ; 0.377231 -8.303948e-06 0.000000e+00 2.454519e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1048 +CD2_Lyso_133 CG_Lyso_135 1 0.000000e+00 9.412754e-06 ; 0.381191 -9.412754e-06 0.000000e+00 3.471438e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1049 +CD2_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.014611e-05 ; 0.383582 -1.014611e-05 0.000000e+00 2.117191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1050 +CD2_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.429797e-05 ; 0.394705 -1.429797e-05 0.000000e+00 3.224610e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1051 +CD2_Lyso_133 NZ_Lyso_135 1 0.000000e+00 7.071788e-06 ; 0.372215 -7.071788e-06 0.000000e+00 1.671854e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1038 1052 +CD2_Lyso_133 C_Lyso_135 1 0.000000e+00 1.846212e-06 ; 0.332805 -1.846212e-06 0.000000e+00 7.297865e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1053 +CD2_Lyso_133 O_Lyso_135 1 0.000000e+00 2.108292e-06 ; 0.336507 -2.108292e-06 0.000000e+00 1.380444e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1054 +CD2_Lyso_133 N_Lyso_136 1 0.000000e+00 2.762048e-06 ; 0.344167 -2.762048e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1055 CD2_Lyso_133 CA_Lyso_136 1 5.448845e-03 8.174098e-05 ; 0.496618 9.080485e-02 6.929993e-02 1.207478e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1056 CD2_Lyso_133 CB_Lyso_136 1 3.240024e-03 1.414590e-05 ; 0.404278 1.855265e-01 4.370639e-01 1.230567e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1057 CD2_Lyso_133 OG_Lyso_136 1 1.150326e-03 2.107390e-06 ; 0.349801 1.569774e-01 1.491563e-01 7.274215e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1038 1058 -CD2_Lyso_133 CA_Lyso_138 1 0.000000e+00 3.404659e-05 ; 0.424300 -3.404659e-05 8.408250e-05 2.827750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1073 -CD2_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.139001e-06 ; 0.362443 -5.139001e-06 8.135800e-04 1.615775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1075 +CD2_Lyso_133 CB_Lyso_137 1 0.000000e+00 1.210891e-05 ; 0.389277 -1.210891e-05 0.000000e+00 2.013402e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1063 +CD2_Lyso_133 CG_Lyso_137 1 0.000000e+00 1.317532e-05 ; 0.392025 -1.317532e-05 0.000000e+00 3.689457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1064 +CD2_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.221047e-05 ; 0.389548 -1.221047e-05 0.000000e+00 5.579335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1065 +CD2_Lyso_133 NE_Lyso_137 1 0.000000e+00 2.877157e-06 ; 0.345340 -2.877157e-06 0.000000e+00 1.984622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1066 +CD2_Lyso_133 CZ_Lyso_137 1 0.000000e+00 5.400376e-06 ; 0.363945 -5.400376e-06 0.000000e+00 3.664367e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1067 +CD2_Lyso_133 NH1_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1068 +CD2_Lyso_133 NH2_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1069 CD2_Lyso_133 CD2_Lyso_138 1 2.187299e-03 1.307323e-05 ; 0.426003 9.148993e-02 8.379310e-03 3.651525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1077 -CD2_Lyso_133 CE2_Lyso_138 1 0.000000e+00 5.630961e-06 ; 0.365215 -5.630961e-06 4.117475e-04 7.244550e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1079 CD2_Lyso_133 CE3_Lyso_138 1 3.363632e-03 1.230833e-05 ; 0.392553 2.298041e-01 1.199764e-01 7.871350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1080 CD2_Lyso_133 CZ2_Lyso_138 1 2.855626e-03 2.146959e-05 ; 0.442609 9.495521e-02 9.092150e-03 1.462610e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1081 CD2_Lyso_133 CZ3_Lyso_138 1 3.008326e-03 6.878868e-06 ; 0.362966 3.289068e-01 8.077818e-01 1.180810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1082 CD2_Lyso_133 CH2_Lyso_138 1 4.597223e-03 1.975609e-05 ; 0.403213 2.674423e-01 2.651257e-01 1.543277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1083 -CD2_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.634964e-05 ; 0.399140 -1.634964e-05 9.275750e-05 1.470450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1088 -CD2_Lyso_133 CD1_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1090 -CD2_Lyso_133 CD2_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1091 -CD2_Lyso_133 CA_Lyso_149 1 0.000000e+00 2.544060e-05 ; 0.414121 -2.544060e-05 9.012000e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1174 CD2_Lyso_133 CB_Lyso_149 1 7.458646e-03 1.427314e-04 ; 0.517182 9.744069e-02 9.395905e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1175 CD2_Lyso_133 CG1_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1176 CD2_Lyso_133 CG2_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1177 CD2_Lyso_133 C_Lyso_149 1 2.872135e-03 2.387932e-05 ; 0.450094 8.636299e-02 7.592112e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1178 -CD2_Lyso_133 O_Lyso_149 1 0.000000e+00 1.693463e-06 ; 0.330419 -1.693463e-06 6.319400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1179 CD2_Lyso_133 N_Lyso_150 1 3.096679e-03 1.780012e-05 ; 0.423241 1.346820e-01 1.923815e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1180 CD2_Lyso_133 CA_Lyso_150 1 9.174556e-03 6.646653e-05 ; 0.439882 3.165972e-01 6.374172e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1181 CD2_Lyso_133 CB_Lyso_150 1 1.155329e-02 1.027756e-04 ; 0.455195 3.246845e-01 7.447467e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1182 CD2_Lyso_133 CG1_Lyso_150 1 3.250887e-03 7.833564e-06 ; 0.366150 3.372751e-01 9.489174e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1183 CD2_Lyso_133 CG2_Lyso_150 1 8.554028e-03 6.596374e-05 ; 0.444484 2.773167e-01 2.993352e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1184 CD2_Lyso_133 CD_Lyso_150 1 2.037609e-03 3.101469e-06 ; 0.339162 3.346679e-01 9.024843e-01 5.997750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1185 -CD2_Lyso_133 O_Lyso_150 1 0.000000e+00 1.795390e-06 ; 0.332032 -1.795390e-06 4.056150e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1187 CD2_Lyso_133 CA_Lyso_153 1 1.236663e-02 2.071822e-04 ; 0.505844 1.845400e-01 5.021402e-02 1.759500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1203 CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e-01 4.032760e-01 2.498750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1204 C_Lyso_133 O_Lyso_134 1 0.000000e+00 1.348723e-05 ; 0.392790 -1.348723e-05 9.856194e-01 8.780807e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1045 @@ -54408,18 +61837,17 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.183791e-06 ; 0.348267 -3.183791e-06 1.000000e+00 7.211358e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1047 C_Lyso_133 CB_Lyso_135 1 2.678930e-03 2.511916e-05 ; 0.459206 7.142621e-02 6.234646e-01 1.577266e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1048 C_Lyso_133 CG_Lyso_135 1 0.000000e+00 4.536982e-05 ; 0.434574 -4.536982e-05 3.146553e-02 1.332223e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1049 - C_Lyso_133 CD_Lyso_135 1 0.000000e+00 5.069288e-06 ; 0.362031 -5.069288e-06 2.370650e-04 2.269431e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1050 + C_Lyso_133 CD_Lyso_135 1 0.000000e+00 3.322132e-06 ; 0.349503 -3.322132e-06 2.370650e-04 2.269431e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1050 + C_Lyso_133 CE_Lyso_135 1 0.000000e+00 3.017369e-06 ; 0.346712 -3.017369e-06 0.000000e+00 1.589812e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1051 + C_Lyso_133 NZ_Lyso_135 1 0.000000e+00 1.404825e-06 ; 0.325313 -1.404825e-06 0.000000e+00 1.359242e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1039 1052 C_Lyso_133 C_Lyso_135 1 2.937687e-03 1.224792e-05 ; 0.401183 1.761524e-01 9.717398e-01 3.276794e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1053 C_Lyso_133 O_Lyso_135 1 0.000000e+00 2.387326e-06 ; 0.340011 -2.387326e-06 1.388363e-02 2.271959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1054 C_Lyso_133 N_Lyso_136 1 1.967915e-03 3.705067e-06 ; 0.351397 2.613105e-01 8.872740e-01 5.811570e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1039 1055 C_Lyso_133 CA_Lyso_136 1 6.573925e-03 4.504199e-05 ; 0.435812 2.398678e-01 9.854032e-01 9.750915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1056 C_Lyso_133 CB_Lyso_136 1 3.359723e-03 1.165942e-05 ; 0.389101 2.420304e-01 9.983494e-01 9.476345e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1057 C_Lyso_133 OG_Lyso_136 1 2.001963e-03 3.757145e-06 ; 0.351210 2.666823e-01 9.833050e-01 5.808072e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1039 1058 - C_Lyso_133 C_Lyso_136 1 0.000000e+00 2.915887e-06 ; 0.345725 -2.915887e-06 6.481325e-04 8.170250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1059 - C_Lyso_133 O_Lyso_136 1 0.000000e+00 9.182398e-07 ; 0.313988 -9.182398e-07 6.997350e-04 4.758325e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1060 C_Lyso_133 CE3_Lyso_138 1 6.337292e-03 3.674062e-05 ; 0.423845 2.732757e-01 2.769405e-01 2.496000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1080 C_Lyso_133 CZ3_Lyso_138 1 5.617925e-03 2.644296e-05 ; 0.409376 2.983883e-01 4.490063e-01 2.137650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1082 - C_Lyso_133 CH2_Lyso_138 1 0.000000e+00 3.317681e-06 ; 0.349464 -3.317681e-06 2.356825e-04 2.292425e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1083 C_Lyso_133 CA_Lyso_139 1 1.395337e-02 2.070632e-04 ; 0.495721 2.350689e-01 1.327681e-01 3.267500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1087 C_Lyso_133 CB_Lyso_139 1 5.722078e-03 2.417925e-05 ; 0.402082 3.385359e-01 9.722207e-01 4.997750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1088 C_Lyso_133 CG_Lyso_139 1 5.565447e-03 2.479405e-05 ; 0.405640 3.123148e-01 5.869968e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1089 @@ -54438,7 +61866,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_133 N_Lyso_135 1 0.000000e+00 7.726973e-07 ; 0.309505 -7.726973e-07 1.000000e+00 5.731419e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1040 1046 O_Lyso_133 CA_Lyso_135 1 0.000000e+00 2.806347e-06 ; 0.344624 -2.806347e-06 9.994379e-01 4.319695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1040 1047 O_Lyso_133 CB_Lyso_135 1 0.000000e+00 3.042749e-05 ; 0.420345 -3.042749e-05 1.949022e-02 1.623478e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1048 - O_Lyso_133 CG_Lyso_135 1 0.000000e+00 4.136452e-06 ; 0.355947 -4.136452e-06 5.422100e-04 1.608582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1049 + O_Lyso_133 CG_Lyso_135 1 0.000000e+00 3.835341e-06 ; 0.353712 -3.835341e-06 5.422100e-04 1.608582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1049 + O_Lyso_133 CD_Lyso_135 1 0.000000e+00 2.285494e-06 ; 0.338778 -2.285494e-06 0.000000e+00 5.336432e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1050 + O_Lyso_133 CE_Lyso_135 1 0.000000e+00 2.413335e-06 ; 0.340318 -2.413335e-06 0.000000e+00 3.942941e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1051 + O_Lyso_133 NZ_Lyso_135 1 0.000000e+00 2.782732e-06 ; 0.344381 -2.782732e-06 0.000000e+00 2.845516e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1040 1052 O_Lyso_133 C_Lyso_135 1 1.344492e-03 2.382470e-06 ; 0.347866 1.896832e-01 9.436528e-01 2.452649e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1053 O_Lyso_133 O_Lyso_135 1 1.117105e-03 3.144927e-06 ; 0.375768 9.920122e-02 4.904326e-01 7.270386e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1040 1054 O_Lyso_133 N_Lyso_136 1 3.701096e-04 1.437041e-07 ; 0.270099 2.383041e-01 9.760667e-01 9.953575e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1040 1055 @@ -54448,10 +61879,8 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_133 C_Lyso_136 1 2.449246e-03 7.134724e-06 ; 0.377912 2.101975e-01 8.227046e-02 5.715675e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1059 O_Lyso_133 O_Lyso_136 1 2.195798e-03 5.139882e-06 ; 0.364385 2.345155e-01 5.066806e-01 5.557697e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1040 1060 O_Lyso_133 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1040 1071 - O_Lyso_133 CB_Lyso_138 1 0.000000e+00 2.675602e-06 ; 0.343256 -2.675602e-06 1.691750e-04 4.956000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1074 O_Lyso_133 CE3_Lyso_138 1 2.521006e-03 4.980969e-06 ; 0.354234 3.189876e-01 6.674215e-01 5.962750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1080 O_Lyso_133 CZ3_Lyso_138 1 2.248887e-03 4.182924e-06 ; 0.350686 3.022701e-01 4.838294e-01 3.630225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1082 - O_Lyso_133 CH2_Lyso_138 1 0.000000e+00 1.101371e-06 ; 0.318782 -1.101371e-06 1.643225e-04 4.532800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1083 O_Lyso_133 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1040 1085 O_Lyso_133 CA_Lyso_139 1 7.929138e-03 4.839515e-05 ; 0.427493 3.247807e-01 7.461264e-01 3.448500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1040 1087 O_Lyso_133 CB_Lyso_139 1 1.285939e-03 1.217334e-06 ; 0.313351 3.396026e-01 9.923814e-01 4.998750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1088 @@ -54495,14 +61924,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_134 CA_Lyso_135 1 0.000000e+00 4.196057e-06 ; 0.356372 -4.196057e-06 1.000000e+00 9.999008e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1047 N_Lyso_134 CB_Lyso_135 1 0.000000e+00 6.005732e-06 ; 0.367181 -6.005732e-06 4.934768e-01 2.063597e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1048 N_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.473560e-05 ; 0.395698 -1.473560e-05 6.606386e-02 1.115391e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1049 - N_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.428334e-06 ; 0.357976 -4.428334e-06 1.415545e-03 5.399645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1050 - N_Lyso_134 CE_Lyso_135 1 0.000000e+00 4.779364e-06 ; 0.360258 -4.779364e-06 2.821350e-04 2.010120e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1051 + N_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.418364e-06 ; 0.357908 -4.418364e-06 1.415545e-03 5.399645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1050 + N_Lyso_134 CE_Lyso_135 1 0.000000e+00 3.863151e-06 ; 0.353925 -3.863151e-06 2.821350e-04 2.010120e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1051 + N_Lyso_134 NZ_Lyso_135 1 0.000000e+00 1.646753e-06 ; 0.329649 -1.646753e-06 0.000000e+00 2.637580e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1041 1052 N_Lyso_134 C_Lyso_135 1 1.748082e-03 8.533917e-06 ; 0.411874 8.951898e-02 2.198138e-01 3.925973e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1053 + N_Lyso_134 O_Lyso_135 1 0.000000e+00 2.074566e-07 ; 0.277381 -2.074566e-07 0.000000e+00 1.389382e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1041 1054 N_Lyso_134 N_Lyso_136 1 2.997661e-03 1.035017e-05 ; 0.388771 2.170488e-01 2.756309e-01 4.231135e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1041 1055 N_Lyso_134 CA_Lyso_136 1 8.010714e-03 9.145340e-05 ; 0.474520 1.754214e-01 6.628738e-02 2.266935e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1056 N_Lyso_134 CB_Lyso_136 1 4.847187e-03 3.885436e-05 ; 0.447361 1.511749e-01 3.332921e-02 1.817442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1057 - N_Lyso_134 CZ3_Lyso_138 1 0.000000e+00 1.521162e-06 ; 0.327477 -1.521162e-06 1.361800e-03 7.285000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1082 - N_Lyso_134 CA_Lyso_139 1 0.000000e+00 1.205987e-05 ; 0.389145 -1.205987e-05 2.994750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1087 N_Lyso_134 CB_Lyso_139 1 6.455522e-03 3.111836e-05 ; 0.411005 3.348004e-01 9.047888e-01 2.501250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1088 N_Lyso_134 CG_Lyso_139 1 4.228625e-03 1.384589e-05 ; 0.385348 3.228625e-01 7.190883e-01 6.875000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1089 N_Lyso_134 CD1_Lyso_139 1 2.933856e-03 6.539758e-06 ; 0.361427 3.290454e-01 8.099390e-01 4.221750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1090 @@ -54510,7 +61939,6 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_134 CE1_Lyso_139 1 3.041542e-03 8.105128e-06 ; 0.372344 2.853433e-01 3.493296e-01 5.002750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1092 N_Lyso_134 CE2_Lyso_139 1 3.041542e-03 8.105128e-06 ; 0.372344 2.853433e-01 3.493296e-01 5.002750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1093 N_Lyso_134 CZ_Lyso_139 1 2.823271e-03 1.084587e-05 ; 0.395748 1.837303e-01 4.943775e-02 1.479000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1094 - N_Lyso_134 OH_Lyso_139 1 0.000000e+00 8.330404e-07 ; 0.311450 -8.330404e-07 2.683150e-04 1.330075e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1041 1095 N_Lyso_134 CB_Lyso_150 1 7.262697e-03 7.535718e-05 ; 0.467022 1.749892e-01 4.178395e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1182 N_Lyso_134 CG1_Lyso_150 1 6.804346e-03 3.632024e-05 ; 0.418049 3.186868e-01 6.635687e-01 2.486000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1183 N_Lyso_134 CG2_Lyso_150 1 3.930879e-03 2.062451e-05 ; 0.416852 1.872992e-01 5.295214e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1041 1184 @@ -54528,9 +61956,22 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_134 OG_Lyso_136 1 3.483930e-03 2.151893e-05 ; 0.428343 1.410127e-01 8.263955e-01 5.479603e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1042 1058 CA_Lyso_134 C_Lyso_136 1 0.000000e+00 6.632878e-05 ; 0.448548 -6.632878e-05 7.714967e-03 2.647439e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1059 CA_Lyso_134 O_Lyso_136 1 0.000000e+00 1.878175e-05 ; 0.403780 -1.878175e-05 1.745833e-02 3.930302e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1060 + CA_Lyso_134 N_Lyso_137 1 0.000000e+00 8.988796e-06 ; 0.379730 -8.988796e-06 0.000000e+00 4.885897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1061 + CA_Lyso_134 CA_Lyso_137 1 0.000000e+00 2.850650e-05 ; 0.418066 -2.850650e-05 0.000000e+00 1.221487e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1062 + CA_Lyso_134 CB_Lyso_137 1 0.000000e+00 1.623945e-05 ; 0.398916 -1.623945e-05 0.000000e+00 1.042831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1063 + CA_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.806158e-05 ; 0.402466 -1.806158e-05 0.000000e+00 1.095239e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1064 + CA_Lyso_134 CD_Lyso_137 1 0.000000e+00 1.639270e-05 ; 0.399228 -1.639270e-05 0.000000e+00 7.798327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1065 + CA_Lyso_134 NE_Lyso_137 1 0.000000e+00 8.237237e-06 ; 0.376977 -8.237237e-06 0.000000e+00 2.552910e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1066 + CA_Lyso_134 CZ_Lyso_137 1 0.000000e+00 1.499912e-05 ; 0.396283 -1.499912e-05 0.000000e+00 3.824235e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1067 + CA_Lyso_134 NH1_Lyso_137 1 0.000000e+00 8.433893e-06 ; 0.377719 -8.433893e-06 0.000000e+00 3.025527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1068 + CA_Lyso_134 NH2_Lyso_137 1 0.000000e+00 8.433893e-06 ; 0.377719 -8.433893e-06 0.000000e+00 3.025527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1069 + CA_Lyso_134 O_Lyso_137 1 0.000000e+00 4.480926e-06 ; 0.358328 -4.480926e-06 0.000000e+00 2.413362e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1071 + CA_Lyso_134 NE1_Lyso_138 1 0.000000e+00 1.101843e-05 ; 0.386228 -1.101843e-05 0.000000e+00 2.936038e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1042 1078 + CA_Lyso_134 CE2_Lyso_138 1 0.000000e+00 1.342582e-05 ; 0.392640 -1.342582e-05 0.000000e+00 1.737955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1079 CA_Lyso_134 CE3_Lyso_138 1 7.669677e-03 1.108523e-04 ; 0.493546 1.326629e-01 1.850504e-02 1.017165e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1080 + CA_Lyso_134 CZ2_Lyso_138 1 0.000000e+00 1.488076e-05 ; 0.396021 -1.488076e-05 0.000000e+00 3.603932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1081 CA_Lyso_134 CZ3_Lyso_138 1 9.099363e-03 1.204714e-04 ; 0.486383 1.718217e-01 5.996811e-02 2.197915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1082 - CA_Lyso_134 N_Lyso_139 1 0.000000e+00 7.588036e-06 ; 0.374407 -7.588036e-06 1.424747e-03 9.922500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1086 + CA_Lyso_134 CH2_Lyso_138 1 0.000000e+00 1.449691e-05 ; 0.395160 -1.449691e-05 0.000000e+00 2.973122e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1083 CA_Lyso_134 CA_Lyso_139 1 1.733338e-02 2.209162e-04 ; 0.483308 3.399999e-01 9.999975e-01 1.948375e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1087 CA_Lyso_134 CB_Lyso_139 1 2.254333e-03 3.736778e-06 ; 0.344017 3.399999e-01 9.999987e-01 4.470125e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1088 CA_Lyso_134 CG_Lyso_139 1 1.170932e-03 1.008148e-06 ; 0.308436 3.400000e-01 1.000000e+00 1.891250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1089 @@ -54540,10 +61981,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_134 CE2_Lyso_139 1 2.112266e-03 3.280823e-06 ; 0.340308 3.399808e-01 9.996311e-01 8.175300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1093 CA_Lyso_134 CZ_Lyso_139 1 3.188720e-03 7.477136e-06 ; 0.364491 3.399676e-01 9.993774e-01 7.696575e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1094 CA_Lyso_134 OH_Lyso_139 1 7.014498e-03 4.062419e-05 ; 0.423771 3.027949e-01 5.161674e-01 1.521747e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1042 1095 - CA_Lyso_134 CG_Lyso_140 1 0.000000e+00 1.491938e-05 ; 0.396107 -1.491938e-05 5.650325e-04 1.585325e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1101 - CA_Lyso_134 OD1_Lyso_140 1 0.000000e+00 6.628344e-06 ; 0.370212 -6.628344e-06 2.921500e-05 2.028025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1102 CA_Lyso_134 ND2_Lyso_140 1 3.816612e-03 4.114562e-05 ; 0.470011 8.850594e-02 7.911725e-03 3.684550e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1042 1103 - CA_Lyso_134 CB_Lyso_146 1 0.000000e+00 2.947836e-05 ; 0.419236 -2.947836e-05 2.961500e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1042 1150 CA_Lyso_134 CB_Lyso_150 1 3.234077e-02 8.520383e-04 ; 0.545487 3.068892e-01 5.288031e-01 2.175500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1182 CA_Lyso_134 CG1_Lyso_150 1 1.642761e-02 2.021514e-04 ; 0.480489 3.337429e-01 8.865631e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1183 CA_Lyso_134 CG2_Lyso_150 1 1.612981e-02 2.358032e-04 ; 0.494485 2.758347e-01 2.909192e-01 1.055000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1042 1184 @@ -54554,6 +61992,33 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_134 CD_Lyso_135 1 0.000000e+00 1.845425e-05 ; 0.403188 -1.845425e-05 7.883832e-02 2.739659e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1050 CB_Lyso_134 CE_Lyso_135 1 0.000000e+00 5.261762e-06 ; 0.363157 -5.261762e-06 3.021778e-02 1.396148e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1051 CB_Lyso_134 NZ_Lyso_135 1 0.000000e+00 5.517155e-06 ; 0.364594 -5.517155e-06 1.384908e-02 1.020096e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1043 1052 + CB_Lyso_134 O_Lyso_135 1 0.000000e+00 1.420619e-06 ; 0.325617 -1.420619e-06 0.000000e+00 2.139132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1054 + CB_Lyso_134 N_Lyso_136 1 0.000000e+00 2.494937e-06 ; 0.341262 -2.494937e-06 0.000000e+00 1.252818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1055 + CB_Lyso_134 CA_Lyso_136 1 0.000000e+00 2.027942e-05 ; 0.406370 -2.027942e-05 0.000000e+00 1.475487e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1056 + CB_Lyso_134 CB_Lyso_136 1 0.000000e+00 1.010657e-05 ; 0.383457 -1.010657e-05 0.000000e+00 7.755245e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1057 + CB_Lyso_134 OG_Lyso_136 1 0.000000e+00 4.876890e-06 ; 0.360865 -4.876890e-06 0.000000e+00 4.331269e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1043 1058 + CB_Lyso_134 C_Lyso_136 1 0.000000e+00 2.667537e-06 ; 0.343170 -2.667537e-06 0.000000e+00 2.544423e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1059 + CB_Lyso_134 O_Lyso_136 1 0.000000e+00 2.396928e-06 ; 0.340124 -2.396928e-06 0.000000e+00 4.005209e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1060 + CB_Lyso_134 N_Lyso_137 1 0.000000e+00 3.252050e-06 ; 0.348883 -3.252050e-06 0.000000e+00 4.853172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1061 + CB_Lyso_134 CA_Lyso_137 1 0.000000e+00 1.447742e-05 ; 0.395116 -1.447742e-05 0.000000e+00 1.508574e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1062 + CB_Lyso_134 CB_Lyso_137 1 0.000000e+00 1.688710e-05 ; 0.400218 -1.688710e-05 0.000000e+00 1.180888e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1063 + CB_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.568415e-05 ; 0.397761 -1.568415e-05 0.000000e+00 1.366700e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1064 + CB_Lyso_134 CD_Lyso_137 1 0.000000e+00 1.646185e-05 ; 0.399368 -1.646185e-05 0.000000e+00 1.160405e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1065 + CB_Lyso_134 NE_Lyso_137 1 0.000000e+00 3.274002e-06 ; 0.349079 -3.274002e-06 0.000000e+00 5.114065e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1066 + CB_Lyso_134 CZ_Lyso_137 1 0.000000e+00 3.657916e-06 ; 0.352319 -3.657916e-06 0.000000e+00 7.009220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1067 + CB_Lyso_134 NH1_Lyso_137 1 0.000000e+00 3.279487e-06 ; 0.349127 -3.279487e-06 0.000000e+00 5.181402e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1068 + CB_Lyso_134 NH2_Lyso_137 1 0.000000e+00 3.279487e-06 ; 0.349127 -3.279487e-06 0.000000e+00 5.181402e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1069 + CB_Lyso_134 C_Lyso_137 1 0.000000e+00 5.011983e-06 ; 0.361688 -5.011983e-06 0.000000e+00 2.140400e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1070 + CB_Lyso_134 O_Lyso_137 1 0.000000e+00 1.682884e-06 ; 0.330246 -1.682884e-06 0.000000e+00 3.137592e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1071 + CB_Lyso_134 CA_Lyso_138 1 0.000000e+00 2.412574e-05 ; 0.412294 -2.412574e-05 0.000000e+00 1.603435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1073 + CB_Lyso_134 CB_Lyso_138 1 0.000000e+00 1.204441e-05 ; 0.389104 -1.204441e-05 0.000000e+00 1.940985e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1074 + CB_Lyso_134 CD1_Lyso_138 1 0.000000e+00 5.227588e-06 ; 0.362960 -5.227588e-06 0.000000e+00 2.884815e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1076 + CB_Lyso_134 NE1_Lyso_138 1 0.000000e+00 4.282129e-06 ; 0.356975 -4.282129e-06 0.000000e+00 4.995655e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1043 1078 + CB_Lyso_134 CE2_Lyso_138 1 0.000000e+00 5.465021e-06 ; 0.364306 -5.465021e-06 0.000000e+00 4.007410e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1079 + CB_Lyso_134 CE3_Lyso_138 1 0.000000e+00 5.100616e-06 ; 0.362217 -5.100616e-06 0.000000e+00 2.419812e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1080 + CB_Lyso_134 CZ2_Lyso_138 1 0.000000e+00 4.831340e-06 ; 0.360583 -4.831340e-06 0.000000e+00 6.034700e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1081 + CB_Lyso_134 CZ3_Lyso_138 1 0.000000e+00 5.483013e-06 ; 0.364406 -5.483013e-06 0.000000e+00 4.108477e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1082 + CB_Lyso_134 CH2_Lyso_138 1 0.000000e+00 5.656278e-06 ; 0.365352 -5.656278e-06 0.000000e+00 5.222145e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1083 CB_Lyso_134 CA_Lyso_139 1 1.548734e-02 3.065933e-04 ; 0.520113 1.955830e-01 6.210276e-02 5.395550e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1087 CB_Lyso_134 CB_Lyso_139 1 8.174402e-03 4.924804e-05 ; 0.426569 3.392056e-01 9.848301e-01 9.696700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1088 CB_Lyso_134 CG_Lyso_139 1 2.433864e-03 4.355986e-06 ; 0.348443 3.399744e-01 9.995070e-01 4.609125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1089 @@ -54563,13 +62028,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_134 CE2_Lyso_139 1 1.518800e-03 1.709772e-06 ; 0.322532 3.372899e-01 9.970731e-01 1.513577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1093 CB_Lyso_134 CZ_Lyso_139 1 1.482951e-03 1.675955e-06 ; 0.322742 3.280435e-01 9.991973e-01 1.812177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1094 CB_Lyso_134 OH_Lyso_139 1 2.238454e-03 4.093884e-06 ; 0.349702 3.059857e-01 8.695590e-01 2.410935e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1043 1095 - CB_Lyso_134 CD_Lyso_147 1 0.000000e+00 2.059014e-05 ; 0.406885 -2.059014e-05 8.345000e-06 8.902500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1157 CB_Lyso_134 CB_Lyso_150 1 1.588045e-02 2.456778e-04 ; 0.499172 2.566255e-01 2.010211e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1182 CB_Lyso_134 CG1_Lyso_150 1 1.116943e-02 1.091315e-04 ; 0.462367 2.857934e-01 3.523685e-01 4.292500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1183 CB_Lyso_134 CG2_Lyso_150 1 7.732264e-03 5.612730e-05 ; 0.440026 2.663049e-01 2.421767e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1043 1184 CB_Lyso_134 CD_Lyso_150 1 3.345380e-03 8.675381e-06 ; 0.370658 3.225093e-01 7.142179e-01 8.446750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1043 1185 - CB_Lyso_134 NH1_Lyso_154 1 0.000000e+00 3.552449e-06 ; 0.351461 -3.552449e-06 2.089550e-04 5.000000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1214 - CB_Lyso_134 NH2_Lyso_154 1 0.000000e+00 3.552449e-06 ; 0.351461 -3.552449e-06 2.089550e-04 5.000000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1215 C_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.021021e-05 ; 0.383783 -1.021021e-05 9.999960e-01 9.996059e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1049 C_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.164721e-06 ; 0.356149 -4.164721e-06 4.115482e-01 4.317331e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1050 C_Lyso_134 CE_Lyso_135 1 0.000000e+00 3.034751e-06 ; 0.346878 -3.034751e-06 1.047375e-01 8.630786e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1051 @@ -54581,6 +62043,11 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_134 OG_Lyso_136 1 1.103664e-03 3.470553e-06 ; 0.382760 8.774351e-02 3.176248e-01 5.870084e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1044 1058 C_Lyso_134 C_Lyso_136 1 0.000000e+00 4.275910e-06 ; 0.356932 -4.275910e-06 4.873653e-02 3.418763e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1059 C_Lyso_134 O_Lyso_136 1 0.000000e+00 3.012164e-06 ; 0.346662 -3.012164e-06 6.071365e-02 3.317410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1044 1060 + C_Lyso_134 N_Lyso_137 1 0.000000e+00 1.763479e-06 ; 0.331536 -1.763479e-06 0.000000e+00 4.361895e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1044 1061 + C_Lyso_134 CA_Lyso_137 1 0.000000e+00 3.866373e-06 ; 0.353950 -3.866373e-06 0.000000e+00 5.662337e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1044 1062 + C_Lyso_134 CB_Lyso_137 1 0.000000e+00 7.216448e-06 ; 0.372844 -7.216448e-06 0.000000e+00 3.585147e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1063 + C_Lyso_134 CG_Lyso_137 1 0.000000e+00 7.530184e-06 ; 0.374168 -7.530184e-06 0.000000e+00 4.957320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1064 + C_Lyso_134 CD_Lyso_137 1 0.000000e+00 6.878724e-06 ; 0.371358 -6.878724e-06 0.000000e+00 2.529335e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1065 C_Lyso_134 CA_Lyso_139 1 1.658479e-02 2.149349e-04 ; 0.484655 3.199286e-01 6.796159e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1044 1087 C_Lyso_134 CB_Lyso_139 1 2.733051e-03 5.492329e-06 ; 0.355237 3.400000e-01 1.000000e+00 5.485500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1088 C_Lyso_134 CG_Lyso_139 1 2.428939e-03 4.338442e-06 ; 0.348326 3.399690e-01 9.994040e-01 2.582000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1089 @@ -54589,9 +62056,6 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_134 CE1_Lyso_139 1 4.750023e-03 1.707021e-05 ; 0.391373 3.304400e-01 8.319691e-01 1.587450e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1092 C_Lyso_134 CE2_Lyso_139 1 4.750023e-03 1.707021e-05 ; 0.391373 3.304400e-01 8.319691e-01 1.587450e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1093 C_Lyso_134 CZ_Lyso_139 1 5.588453e-03 2.916426e-05 ; 0.416479 2.677147e-01 2.488364e-01 8.603500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1094 - C_Lyso_134 OH_Lyso_139 1 0.000000e+00 1.326759e-06 ; 0.323767 -1.326759e-06 4.998300e-04 4.249950e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1044 1095 - C_Lyso_134 CG_Lyso_140 1 0.000000e+00 2.749722e-06 ; 0.344039 -2.749722e-06 9.848150e-04 2.991000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1101 - C_Lyso_134 OD1_Lyso_140 1 0.000000e+00 1.016585e-06 ; 0.316662 -1.016585e-06 3.213800e-04 2.249750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1044 1102 C_Lyso_134 ND2_Lyso_140 1 2.077706e-03 7.524275e-06 ; 0.391874 1.434312e-01 2.276565e-02 7.442250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1044 1103 C_Lyso_134 CD_Lyso_150 1 5.534096e-03 4.910597e-05 ; 0.455003 1.559190e-01 2.894946e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1044 1185 O_Lyso_134 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1045 @@ -54608,7 +62072,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_134 OG_Lyso_136 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 5.013834e-02 8.899380e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1045 1058 O_Lyso_134 C_Lyso_136 1 1.228556e-03 4.211078e-06 ; 0.388299 8.960592e-02 9.802454e-02 1.747836e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1059 O_Lyso_134 O_Lyso_136 1 1.074629e-03 2.222786e-06 ; 0.356949 1.298852e-01 9.393131e-01 7.715485e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1060 - O_Lyso_134 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1071 + O_Lyso_134 N_Lyso_137 1 0.000000e+00 5.547340e-07 ; 0.301074 -5.547340e-07 0.000000e+00 3.994315e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1045 1061 + O_Lyso_134 CA_Lyso_137 1 0.000000e+00 1.901076e-06 ; 0.333618 -1.901076e-06 0.000000e+00 5.601095e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1062 + O_Lyso_134 CB_Lyso_137 1 0.000000e+00 2.388208e-06 ; 0.340021 -2.388208e-06 0.000000e+00 4.828340e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1063 + O_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.772941e-06 ; 0.331684 -1.772941e-06 0.000000e+00 6.232650e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1064 + O_Lyso_134 CD_Lyso_137 1 0.000000e+00 2.319649e-06 ; 0.339197 -2.319649e-06 0.000000e+00 3.865030e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1065 + O_Lyso_134 NE_Lyso_137 1 0.000000e+00 4.965864e-07 ; 0.298309 -4.965864e-07 0.000000e+00 1.807972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1045 1066 + O_Lyso_134 CZ_Lyso_137 1 0.000000e+00 8.783194e-07 ; 0.312827 -8.783194e-07 0.000000e+00 2.163510e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1067 + O_Lyso_134 O_Lyso_137 1 0.000000e+00 3.556588e-06 ; 0.351495 -3.556588e-06 0.000000e+00 4.850490e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1071 O_Lyso_134 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1085 O_Lyso_134 CA_Lyso_139 1 8.223846e-03 5.375358e-05 ; 0.432403 3.145448e-01 6.127337e-01 5.003250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1087 O_Lyso_134 CB_Lyso_139 1 1.077923e-03 8.551746e-07 ; 0.304260 3.396730e-01 9.937281e-01 8.125250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1088 @@ -54618,10 +62089,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_134 CE1_Lyso_139 1 1.296786e-03 1.259116e-06 ; 0.314678 3.338958e-01 8.891758e-01 1.847950e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1092 O_Lyso_134 CE2_Lyso_139 1 1.296786e-03 1.259116e-06 ; 0.314678 3.338958e-01 8.891758e-01 1.847950e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1093 O_Lyso_134 CZ_Lyso_139 1 1.956137e-03 3.961608e-06 ; 0.355696 2.414722e-01 1.501779e-01 3.345150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1094 - O_Lyso_134 OH_Lyso_139 1 0.000000e+00 4.125609e-07 ; 0.293736 -4.125609e-07 5.947050e-04 6.072250e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1045 1095 - O_Lyso_134 C_Lyso_139 1 0.000000e+00 1.451785e-06 ; 0.326206 -1.451785e-06 1.027250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1096 - O_Lyso_134 O_Lyso_139 1 0.000000e+00 3.305866e-06 ; 0.349360 -3.305866e-06 7.395000e-04 5.084750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1097 - O_Lyso_134 CA_Lyso_140 1 0.000000e+00 5.487039e-06 ; 0.364428 -5.487039e-06 1.763450e-04 2.614000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1099 + O_Lyso_134 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1097 O_Lyso_134 CG_Lyso_140 1 7.330493e-04 1.348286e-06 ; 0.350032 9.963783e-02 9.801670e-03 4.555250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1101 O_Lyso_134 OD1_Lyso_140 1 1.890176e-03 3.869397e-06 ; 0.356334 2.308348e-01 1.223797e-01 1.818050e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1102 O_Lyso_134 ND2_Lyso_140 1 5.679223e-04 3.544333e-07 ; 0.292331 2.275010e-01 1.147754e-01 1.001700e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1045 1103 @@ -54660,14 +62128,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_135 CB_Lyso_136 1 1.479374e-03 7.658335e-06 ; 0.415920 7.144328e-02 9.285891e-01 2.348411e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1057 N_Lyso_135 OG_Lyso_136 1 0.000000e+00 9.779646e-07 ; 0.315641 -9.779646e-07 4.709860e-02 3.224212e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1046 1058 N_Lyso_135 C_Lyso_136 1 0.000000e+00 9.031182e-07 ; 0.313554 -9.031182e-07 1.517295e-03 5.220280e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1059 - N_Lyso_135 O_Lyso_136 1 0.000000e+00 3.672867e-07 ; 0.290904 -3.672867e-07 3.472025e-04 2.643983e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1046 1060 + N_Lyso_135 O_Lyso_136 1 0.000000e+00 2.628919e-07 ; 0.282910 -2.628919e-07 3.472025e-04 2.643983e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1046 1060 + N_Lyso_135 N_Lyso_137 1 0.000000e+00 2.959944e-07 ; 0.285720 -2.959944e-07 0.000000e+00 6.968492e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1046 1061 + N_Lyso_135 CA_Lyso_137 1 0.000000e+00 8.653697e-06 ; 0.378530 -8.653697e-06 0.000000e+00 3.658047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1046 1062 + N_Lyso_135 CG_Lyso_137 1 0.000000e+00 3.973886e-06 ; 0.354760 -3.973886e-06 0.000000e+00 2.448007e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1064 N_Lyso_135 CB_Lyso_139 1 8.293732e-03 5.665072e-05 ; 0.435588 3.035530e-01 4.959224e-01 6.674250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1088 N_Lyso_135 CG_Lyso_139 1 2.307222e-03 1.129826e-05 ; 0.412085 1.177897e-01 1.389936e-02 2.223750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1089 N_Lyso_135 CD1_Lyso_139 1 2.160577e-03 9.407510e-06 ; 0.404096 1.240523e-01 1.567947e-02 4.460250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1090 N_Lyso_135 CD2_Lyso_139 1 2.160577e-03 9.407510e-06 ; 0.404096 1.240523e-01 1.567947e-02 4.460250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1091 - N_Lyso_135 CE1_Lyso_139 1 0.000000e+00 2.209661e-06 ; 0.337827 -2.209661e-06 6.870250e-05 2.578500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1092 - N_Lyso_135 CE2_Lyso_139 1 0.000000e+00 2.209661e-06 ; 0.337827 -2.209661e-06 6.870250e-05 2.578500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1093 - N_Lyso_135 ND2_Lyso_140 1 0.000000e+00 1.591120e-06 ; 0.328707 -1.591120e-06 1.002110e-03 4.009000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1046 1103 CA_Lyso_135 CE_Lyso_135 1 0.000000e+00 1.804398e-05 ; 0.402434 -1.804398e-05 9.999965e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1051 CA_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.976088e-05 ; 0.419569 -2.976088e-05 3.713129e-01 6.199375e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1047 1052 CA_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.610683e-05 ; 0.415014 -2.610683e-05 9.999847e-01 9.999945e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1057 @@ -54676,53 +62144,232 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_135 O_Lyso_136 1 0.000000e+00 8.272422e-06 ; 0.377111 -8.272422e-06 9.337106e-01 7.464695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1047 1060 CA_Lyso_135 N_Lyso_137 1 0.000000e+00 7.186369e-06 ; 0.372714 -7.186369e-06 3.506592e-03 4.075867e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1061 CA_Lyso_135 CA_Lyso_137 1 0.000000e+00 5.254188e-05 ; 0.439922 -5.254188e-05 4.055657e-03 3.994371e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1062 - CA_Lyso_135 NH1_Lyso_137 1 0.000000e+00 4.685414e-06 ; 0.359663 -4.685414e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1068 - CA_Lyso_135 NH2_Lyso_137 1 0.000000e+00 4.685414e-06 ; 0.359663 -4.685414e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1069 + CA_Lyso_135 CB_Lyso_137 1 0.000000e+00 2.397797e-05 ; 0.412083 -2.397797e-05 0.000000e+00 1.176226e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1063 + CA_Lyso_135 CG_Lyso_137 1 0.000000e+00 2.614230e-05 ; 0.415061 -2.614230e-05 0.000000e+00 1.265155e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1064 + CA_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.950070e-05 ; 0.405046 -1.950070e-05 0.000000e+00 3.890794e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1065 + CA_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.799532e-06 ; 0.344554 -2.799532e-06 0.000000e+00 8.042037e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1066 + CA_Lyso_135 CZ_Lyso_137 1 0.000000e+00 5.445243e-06 ; 0.364196 -5.445243e-06 0.000000e+00 9.799335e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1067 + CA_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.458466e-06 ; 0.350677 -3.458466e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1068 + CA_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.458466e-06 ; 0.350677 -3.458466e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1069 + CA_Lyso_135 C_Lyso_137 1 0.000000e+00 6.197947e-06 ; 0.368146 -6.197947e-06 0.000000e+00 2.055820e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1070 + CA_Lyso_135 O_Lyso_137 1 0.000000e+00 2.595831e-06 ; 0.342392 -2.595831e-06 0.000000e+00 2.697840e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1047 1071 + CA_Lyso_135 N_Lyso_138 1 0.000000e+00 7.916437e-06 ; 0.375731 -7.916437e-06 0.000000e+00 1.935102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1072 + CA_Lyso_135 CA_Lyso_138 1 0.000000e+00 2.166372e-05 ; 0.408612 -2.166372e-05 0.000000e+00 7.464765e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1073 + CA_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.190284e-05 ; 0.388721 -1.190284e-05 0.000000e+00 7.008165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1074 + CA_Lyso_135 CD1_Lyso_138 1 0.000000e+00 1.539636e-05 ; 0.397147 -1.539636e-05 0.000000e+00 4.666827e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1076 + CA_Lyso_135 NE1_Lyso_138 1 0.000000e+00 1.194798e-05 ; 0.388843 -1.194798e-05 0.000000e+00 5.414375e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1047 1078 + CA_Lyso_135 CE2_Lyso_138 1 0.000000e+00 1.371852e-05 ; 0.393347 -1.371852e-05 0.000000e+00 2.012612e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1079 + CA_Lyso_135 CE3_Lyso_138 1 0.000000e+00 1.432680e-05 ; 0.394771 -1.432680e-05 0.000000e+00 2.730115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1080 + CA_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 1.464782e-05 ; 0.395501 -1.464782e-05 0.000000e+00 3.206762e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1081 + CA_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 1.478966e-05 ; 0.395819 -1.478966e-05 0.000000e+00 3.443060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1082 + CA_Lyso_135 CH2_Lyso_138 1 0.000000e+00 1.438927e-05 ; 0.394915 -1.438927e-05 0.000000e+00 2.816955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1083 CA_Lyso_135 CA_Lyso_139 1 1.701271e-02 5.802853e-04 ; 0.569479 1.246940e-01 1.587426e-02 4.603925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1087 CA_Lyso_135 CB_Lyso_139 1 2.182207e-02 3.531623e-04 ; 0.502936 3.370992e-01 9.457099e-01 8.188875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1088 CA_Lyso_135 CG_Lyso_139 1 1.050571e-02 1.485167e-04 ; 0.491728 1.857873e-01 5.143384e-02 2.316550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1089 CA_Lyso_135 CD1_Lyso_139 1 1.065410e-02 1.329313e-04 ; 0.481598 2.134746e-01 8.762556e-02 4.496475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1090 CA_Lyso_135 CD2_Lyso_139 1 1.065410e-02 1.329313e-04 ; 0.481598 2.134746e-01 8.762556e-02 4.496475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1091 + CA_Lyso_135 OH_Lyso_139 1 0.000000e+00 6.085621e-06 ; 0.367586 -6.085621e-06 0.000000e+00 2.147607e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1047 1095 CA_Lyso_135 ND2_Lyso_140 1 5.899434e-03 4.025731e-05 ; 0.435518 2.161305e-01 9.222015e-02 4.793400e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1047 1103 CB_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.786337e-05 ; 0.417272 -2.786337e-05 9.992309e-01 9.987524e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1048 1052 CB_Lyso_135 CA_Lyso_136 1 0.000000e+00 6.945147e-05 ; 0.450270 -6.945147e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1056 CB_Lyso_135 CB_Lyso_136 1 0.000000e+00 4.348478e-05 ; 0.433040 -4.348478e-05 3.671601e-01 4.825027e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1057 - CB_Lyso_135 OG_Lyso_136 1 0.000000e+00 2.922915e-06 ; 0.345794 -2.922915e-06 1.383100e-04 4.966707e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1058 - CB_Lyso_135 C_Lyso_136 1 0.000000e+00 8.082959e-06 ; 0.376384 -8.082959e-06 2.619200e-04 5.748600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1059 - CB_Lyso_135 ND2_Lyso_140 1 0.000000e+00 7.832536e-06 ; 0.375398 -7.832536e-06 3.053125e-04 6.537825e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1048 1103 + CB_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.925866e-06 ; 0.333979 -1.925866e-06 1.383100e-04 4.966707e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1058 + CB_Lyso_135 C_Lyso_136 1 0.000000e+00 6.432329e-06 ; 0.369287 -6.432329e-06 2.619200e-04 5.748600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1059 + CB_Lyso_135 O_Lyso_136 1 0.000000e+00 2.064842e-06 ; 0.335924 -2.064842e-06 0.000000e+00 2.783586e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1048 1060 + CB_Lyso_135 N_Lyso_137 1 0.000000e+00 3.130701e-06 ; 0.347779 -3.130701e-06 0.000000e+00 9.174760e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1061 + CB_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.590242e-05 ; 0.414742 -2.590242e-05 0.000000e+00 1.159140e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1062 + CB_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.166804e-05 ; 0.388076 -1.166804e-05 0.000000e+00 6.176214e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1063 + CB_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.430570e-05 ; 0.394723 -1.430570e-05 0.000000e+00 6.955379e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1064 + CB_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.082711e-05 ; 0.385664 -1.082711e-05 0.000000e+00 3.637459e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1065 + CB_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.040269e-06 ; 0.335589 -2.040269e-06 0.000000e+00 1.185943e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1066 + CB_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.642423e-06 ; 0.352194 -3.642423e-06 0.000000e+00 1.478507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1067 + CB_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.461363e-06 ; 0.350701 -3.461363e-06 0.000000e+00 1.379420e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1068 + CB_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.461363e-06 ; 0.350701 -3.461363e-06 0.000000e+00 1.379420e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1069 + CB_Lyso_135 C_Lyso_137 1 0.000000e+00 3.356125e-06 ; 0.349800 -3.356125e-06 0.000000e+00 1.873227e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1070 + CB_Lyso_135 O_Lyso_137 1 0.000000e+00 2.622016e-06 ; 0.342678 -2.622016e-06 0.000000e+00 2.741200e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1048 1071 + CB_Lyso_135 N_Lyso_138 1 0.000000e+00 3.878963e-06 ; 0.354046 -3.878963e-06 0.000000e+00 2.067490e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1072 + CB_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.425288e-05 ; 0.394601 -1.425288e-05 0.000000e+00 9.708387e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1073 + CB_Lyso_135 CB_Lyso_138 1 0.000000e+00 9.166411e-06 ; 0.380350 -9.166411e-06 0.000000e+00 7.576370e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1074 + CB_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.705787e-06 ; 0.370570 -6.705787e-06 0.000000e+00 2.115572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1075 + CB_Lyso_135 CD1_Lyso_138 1 0.000000e+00 4.311316e-06 ; 0.357178 -4.311316e-06 0.000000e+00 6.353007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1076 + CB_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.482068e-06 ; 0.369524 -6.482068e-06 0.000000e+00 1.679072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1077 + CB_Lyso_135 NE1_Lyso_138 1 0.000000e+00 3.579605e-06 ; 0.351684 -3.579605e-06 0.000000e+00 6.701357e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1048 1078 + CB_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.251812e-06 ; 0.372996 -7.251812e-06 0.000000e+00 3.718527e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1079 + CB_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.284939e-06 ; 0.373137 -7.284939e-06 0.000000e+00 3.847967e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1080 + CB_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.441514e-06 ; 0.373799 -7.441514e-06 0.000000e+00 4.523450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1081 + CB_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 7.528670e-06 ; 0.374162 -7.528670e-06 0.000000e+00 4.949572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1082 + CB_Lyso_135 CH2_Lyso_138 1 0.000000e+00 7.419863e-06 ; 0.373709 -7.419863e-06 0.000000e+00 4.423415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1083 + CB_Lyso_135 CE1_Lyso_139 1 0.000000e+00 6.661382e-06 ; 0.370365 -6.661382e-06 0.000000e+00 2.020730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1092 + CB_Lyso_135 CE2_Lyso_139 1 0.000000e+00 6.661382e-06 ; 0.370365 -6.661382e-06 0.000000e+00 2.020730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1093 + CB_Lyso_135 CZ_Lyso_139 1 0.000000e+00 6.778987e-06 ; 0.370906 -6.778987e-06 0.000000e+00 2.281733e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1094 + CB_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.124464e-06 ; 0.347721 -3.124464e-06 0.000000e+00 3.211262e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1095 CG_Lyso_135 O_Lyso_135 1 0.000000e+00 2.977583e-06 ; 0.346329 -2.977583e-06 9.999672e-01 9.672777e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1054 CG_Lyso_135 N_Lyso_136 1 0.000000e+00 4.963719e-05 ; 0.437842 -4.963719e-05 8.475402e-01 9.879051e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1055 CG_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.488931e-04 ; 0.479814 -1.488931e-04 3.079967e-01 7.873506e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1056 CG_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.623747e-04 ; 0.483292 -1.623747e-04 8.170870e-03 1.433302e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1057 + CG_Lyso_135 OG_Lyso_136 1 0.000000e+00 3.207122e-06 ; 0.348479 -3.207122e-06 0.000000e+00 2.853541e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1049 1058 + CG_Lyso_135 C_Lyso_136 1 0.000000e+00 6.253206e-06 ; 0.368419 -6.253206e-06 0.000000e+00 2.403014e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1059 + CG_Lyso_135 O_Lyso_136 1 0.000000e+00 3.297329e-06 ; 0.349285 -3.297329e-06 0.000000e+00 1.813607e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1060 + CG_Lyso_135 N_Lyso_137 1 0.000000e+00 3.009764e-06 ; 0.346639 -3.009764e-06 0.000000e+00 3.801291e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1061 + CG_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.520545e-05 ; 0.413801 -2.520545e-05 0.000000e+00 8.554058e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1062 + CG_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.259483e-05 ; 0.390555 -1.259483e-05 0.000000e+00 4.573982e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1063 + CG_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.447657e-05 ; 0.395114 -1.447657e-05 0.000000e+00 5.141987e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1064 + CG_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.098515e-05 ; 0.386130 -1.098515e-05 0.000000e+00 3.136862e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1065 + CG_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.943656e-06 ; 0.334235 -1.943656e-06 0.000000e+00 9.797367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1066 + CG_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.337661e-06 ; 0.349639 -3.337661e-06 0.000000e+00 1.211367e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1067 + CG_Lyso_135 NH1_Lyso_137 1 0.000000e+00 2.852244e-06 ; 0.345090 -2.852244e-06 0.000000e+00 1.288268e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1068 + CG_Lyso_135 NH2_Lyso_137 1 0.000000e+00 2.852244e-06 ; 0.345090 -2.852244e-06 0.000000e+00 1.288268e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1069 + CG_Lyso_135 C_Lyso_137 1 0.000000e+00 2.858574e-06 ; 0.345154 -2.858574e-06 0.000000e+00 9.352598e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1070 + CG_Lyso_135 O_Lyso_137 1 0.000000e+00 4.113020e-06 ; 0.355779 -4.113020e-06 0.000000e+00 1.618517e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1071 + CG_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.088309e-05 ; 0.385830 -1.088309e-05 0.000000e+00 5.811875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1073 + CG_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.840487e-05 ; 0.403098 -1.840487e-05 0.000000e+00 5.063917e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1074 + CG_Lyso_135 CD1_Lyso_138 1 0.000000e+00 7.555347e-06 ; 0.374272 -7.555347e-06 0.000000e+00 5.087853e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1076 + CG_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.848081e-06 ; 0.345048 -2.848081e-06 0.000000e+00 6.331152e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1049 1078 + CG_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.043522e-06 ; 0.372091 -7.043522e-06 0.000000e+00 2.998705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1079 + CG_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.120687e-06 ; 0.372429 -7.120687e-06 0.000000e+00 3.247500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1080 + CG_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.520472e-06 ; 0.374128 -7.520472e-06 0.000000e+00 4.907837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1081 + CG_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 7.492692e-06 ; 0.374013 -7.492692e-06 0.000000e+00 4.769007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1082 + CG_Lyso_135 CH2_Lyso_138 1 0.000000e+00 7.480436e-06 ; 0.373962 -7.480436e-06 0.000000e+00 4.709017e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1083 + CG_Lyso_135 CE1_Lyso_139 1 0.000000e+00 6.583072e-06 ; 0.370001 -6.583072e-06 0.000000e+00 1.863712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1092 + CG_Lyso_135 CE2_Lyso_139 1 0.000000e+00 6.583072e-06 ; 0.370001 -6.583072e-06 0.000000e+00 1.863712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1093 + CG_Lyso_135 CZ_Lyso_139 1 0.000000e+00 6.759290e-06 ; 0.370816 -6.759290e-06 0.000000e+00 2.235780e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1094 + CG_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.193106e-06 ; 0.348352 -3.193106e-06 0.000000e+00 3.773500e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1049 1095 CD_Lyso_135 C_Lyso_135 1 0.000000e+00 7.704407e-06 ; 0.374882 -7.704407e-06 9.896967e-01 9.939599e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1053 CD_Lyso_135 O_Lyso_135 1 0.000000e+00 1.771545e-06 ; 0.331662 -1.771545e-06 3.243919e-01 2.803857e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1054 CD_Lyso_135 N_Lyso_136 1 0.000000e+00 2.252142e-05 ; 0.409936 -2.252142e-05 5.088198e-02 3.037308e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1055 CD_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.630770e-04 ; 0.483466 -1.630770e-04 2.574521e-02 2.522822e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1056 - CD_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.082318e-05 ; 0.385653 -1.082318e-05 4.993650e-04 2.574627e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1057 + CD_Lyso_135 CB_Lyso_136 1 0.000000e+00 8.322572e-06 ; 0.377301 -8.322572e-06 4.993650e-04 2.574627e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1057 + CD_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.823818e-06 ; 0.332467 -1.823818e-06 0.000000e+00 8.740615e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1050 1058 + CD_Lyso_135 C_Lyso_136 1 0.000000e+00 3.790436e-06 ; 0.353365 -3.790436e-06 0.000000e+00 3.523944e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1059 + CD_Lyso_135 O_Lyso_136 1 0.000000e+00 2.672416e-06 ; 0.343222 -2.672416e-06 0.000000e+00 6.078049e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1060 + CD_Lyso_135 N_Lyso_137 1 0.000000e+00 1.245383e-06 ; 0.322064 -1.245383e-06 0.000000e+00 6.551460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1061 + CD_Lyso_135 CA_Lyso_137 1 0.000000e+00 1.842315e-05 ; 0.403132 -1.842315e-05 0.000000e+00 3.006618e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1062 + CD_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.052365e-05 ; 0.384752 -1.052365e-05 0.000000e+00 2.610681e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1063 + CD_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.161781e-05 ; 0.387936 -1.161781e-05 0.000000e+00 3.395225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1064 + CD_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.380660e-05 ; 0.393557 -1.380660e-05 0.000000e+00 2.949185e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1065 + CD_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.567249e-06 ; 0.342076 -2.567249e-06 0.000000e+00 1.169581e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1066 + CD_Lyso_135 CZ_Lyso_137 1 0.000000e+00 4.918729e-06 ; 0.361122 -4.918729e-06 0.000000e+00 1.654147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1067 + CD_Lyso_135 NH1_Lyso_137 1 0.000000e+00 6.796168e-06 ; 0.370984 -6.796168e-06 0.000000e+00 2.018117e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1068 + CD_Lyso_135 NH2_Lyso_137 1 0.000000e+00 6.796168e-06 ; 0.370984 -6.796168e-06 0.000000e+00 2.018117e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1069 + CD_Lyso_135 C_Lyso_137 1 0.000000e+00 7.546133e-06 ; 0.374234 -7.546133e-06 0.000000e+00 5.039660e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1070 + CD_Lyso_135 O_Lyso_137 1 0.000000e+00 2.191318e-06 ; 0.337592 -2.191318e-06 0.000000e+00 1.221460e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1071 + CD_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.236665e-05 ; 0.389961 -1.236665e-05 0.000000e+00 6.568305e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1073 + CD_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.855744e-05 ; 0.403376 -1.855744e-05 0.000000e+00 5.402117e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1074 + CD_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.845526e-06 ; 0.371208 -6.845526e-06 0.000000e+00 2.444072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1075 + CD_Lyso_135 CD1_Lyso_138 1 0.000000e+00 3.738834e-06 ; 0.352962 -3.738834e-06 0.000000e+00 6.336095e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1076 + CD_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.852844e-06 ; 0.371241 -6.852844e-06 0.000000e+00 2.462617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1077 + CD_Lyso_135 NE1_Lyso_138 1 0.000000e+00 5.683499e-06 ; 0.365498 -5.683499e-06 0.000000e+00 8.536035e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1050 1078 + CD_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.610060e-06 ; 0.374498 -7.610060e-06 0.000000e+00 5.383670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1079 + CD_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.609306e-06 ; 0.374494 -7.609306e-06 0.000000e+00 5.379482e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1080 + CD_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 5.226767e-06 ; 0.362955 -5.226767e-06 0.000000e+00 8.360997e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1081 + CD_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 8.301459e-06 ; 0.377221 -8.301459e-06 0.000000e+00 7.524772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1082 + CD_Lyso_135 CH2_Lyso_138 1 0.000000e+00 6.910647e-06 ; 0.371501 -6.910647e-06 0.000000e+00 8.231822e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1083 + CD_Lyso_135 CB_Lyso_139 1 0.000000e+00 1.626661e-05 ; 0.398971 -1.626661e-05 0.000000e+00 2.046260e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1088 + CD_Lyso_135 CD1_Lyso_139 1 0.000000e+00 6.529504e-06 ; 0.369749 -6.529504e-06 0.000000e+00 1.763392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1090 + CD_Lyso_135 CD2_Lyso_139 1 0.000000e+00 6.529504e-06 ; 0.369749 -6.529504e-06 0.000000e+00 1.763392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1091 + CD_Lyso_135 CE1_Lyso_139 1 0.000000e+00 7.102914e-06 ; 0.372351 -7.102914e-06 0.000000e+00 3.188425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1092 + CD_Lyso_135 CE2_Lyso_139 1 0.000000e+00 7.102914e-06 ; 0.372351 -7.102914e-06 0.000000e+00 3.188425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1093 + CD_Lyso_135 CZ_Lyso_139 1 0.000000e+00 7.267149e-06 ; 0.373061 -7.267149e-06 0.000000e+00 3.777907e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1094 + CD_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.022092e-06 ; 0.346757 -3.022092e-06 0.000000e+00 5.655295e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1050 1095 + CD_Lyso_135 ND2_Lyso_140 1 0.000000e+00 6.501110e-06 ; 0.369614 -6.501110e-06 0.000000e+00 1.717782e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1050 1103 CE_Lyso_135 C_Lyso_135 1 0.000000e+00 8.671428e-06 ; 0.378594 -8.671428e-06 1.264670e-01 3.338814e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1053 CE_Lyso_135 O_Lyso_135 1 0.000000e+00 5.697898e-07 ; 0.301747 -5.697898e-07 5.510738e-02 5.612213e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1054 CE_Lyso_135 N_Lyso_136 1 0.000000e+00 2.664218e-06 ; 0.343134 -2.664218e-06 1.692355e-03 5.292971e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1055 CE_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.784738e-05 ; 0.402066 -1.784738e-05 3.418995e-03 7.141700e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1056 - CE_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.184721e-05 ; 0.388569 -1.184721e-05 1.808275e-04 1.278265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1057 - CE_Lyso_135 OD1_Lyso_140 1 0.000000e+00 4.096083e-06 ; 0.355656 -4.096083e-06 1.682500e-06 1.260897e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1102 - CE_Lyso_135 ND2_Lyso_140 1 0.000000e+00 1.096960e-05 ; 0.386085 -1.096960e-05 1.963000e-05 2.369865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1051 1103 + CE_Lyso_135 CB_Lyso_136 1 0.000000e+00 6.949541e-06 ; 0.371675 -6.949541e-06 1.808275e-04 1.278265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1057 + CE_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.974090e-06 ; 0.334668 -1.974090e-06 0.000000e+00 6.986545e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1051 1058 + CE_Lyso_135 C_Lyso_136 1 0.000000e+00 3.111746e-06 ; 0.347603 -3.111746e-06 0.000000e+00 1.835215e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1059 + CE_Lyso_135 O_Lyso_136 1 0.000000e+00 2.019340e-06 ; 0.335300 -2.019340e-06 0.000000e+00 4.229114e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1060 + CE_Lyso_135 N_Lyso_137 1 0.000000e+00 4.123370e-06 ; 0.355853 -4.123370e-06 0.000000e+00 3.194140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1061 + CE_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.018195e-05 ; 0.406207 -2.018195e-05 0.000000e+00 2.834197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1062 + CE_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.377914e-05 ; 0.393491 -1.377914e-05 0.000000e+00 2.416105e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1063 + CE_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.184750e-05 ; 0.388570 -1.184750e-05 0.000000e+00 3.005354e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1064 + CE_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.407985e-05 ; 0.394200 -1.407985e-05 0.000000e+00 3.041193e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1065 + CE_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.320750e-06 ; 0.339210 -2.320750e-06 0.000000e+00 1.127831e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1066 + CE_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.967721e-06 ; 0.354714 -3.967721e-06 0.000000e+00 1.778574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1067 + CE_Lyso_135 NH1_Lyso_137 1 0.000000e+00 5.713857e-06 ; 0.365660 -5.713857e-06 0.000000e+00 2.121022e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1068 + CE_Lyso_135 NH2_Lyso_137 1 0.000000e+00 5.713857e-06 ; 0.365660 -5.713857e-06 0.000000e+00 2.121022e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1069 + CE_Lyso_135 C_Lyso_137 1 0.000000e+00 7.485946e-06 ; 0.373985 -7.485946e-06 0.000000e+00 4.735895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1070 + CE_Lyso_135 O_Lyso_137 1 0.000000e+00 3.426943e-06 ; 0.350409 -3.426943e-06 0.000000e+00 9.702422e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1071 + CE_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.406460e-05 ; 0.394164 -1.406460e-05 0.000000e+00 6.897002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1073 + CE_Lyso_135 CB_Lyso_138 1 0.000000e+00 8.970342e-06 ; 0.379665 -8.970342e-06 0.000000e+00 5.860800e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1074 + CE_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.950148e-06 ; 0.371677 -6.950148e-06 0.000000e+00 2.722995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1075 + CE_Lyso_135 CD1_Lyso_138 1 0.000000e+00 5.106875e-06 ; 0.362254 -5.106875e-06 0.000000e+00 7.983642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1076 + CE_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.995550e-06 ; 0.371879 -6.995550e-06 0.000000e+00 2.853735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1077 + CE_Lyso_135 NE1_Lyso_138 1 0.000000e+00 6.454990e-06 ; 0.369395 -6.454990e-06 0.000000e+00 1.029771e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1051 1078 + CE_Lyso_135 CE2_Lyso_138 1 0.000000e+00 2.837373e-06 ; 0.344940 -2.837373e-06 0.000000e+00 7.083905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1079 + CE_Lyso_135 CE3_Lyso_138 1 0.000000e+00 3.647822e-06 ; 0.352238 -3.647822e-06 0.000000e+00 6.321847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1080 + CE_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.517392e-06 ; 0.374115 -7.517392e-06 0.000000e+00 1.026598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1081 + CE_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 6.873594e-06 ; 0.371335 -6.873594e-06 0.000000e+00 8.954502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1082 + CE_Lyso_135 CH2_Lyso_138 1 0.000000e+00 6.538878e-06 ; 0.369793 -6.538878e-06 0.000000e+00 9.564327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1083 + CE_Lyso_135 CA_Lyso_139 1 0.000000e+00 3.414366e-05 ; 0.424400 -3.414366e-05 0.000000e+00 2.326640e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1087 + CE_Lyso_135 CB_Lyso_139 1 0.000000e+00 1.723986e-05 ; 0.400908 -1.723986e-05 0.000000e+00 3.090842e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1088 + CE_Lyso_135 CD1_Lyso_139 1 0.000000e+00 6.815399e-06 ; 0.371072 -6.815399e-06 0.000000e+00 2.369185e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1090 + CE_Lyso_135 CD2_Lyso_139 1 0.000000e+00 6.815399e-06 ; 0.371072 -6.815399e-06 0.000000e+00 2.369185e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1091 + CE_Lyso_135 CE1_Lyso_139 1 0.000000e+00 7.296662e-06 ; 0.373187 -7.296662e-06 0.000000e+00 3.894845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1092 + CE_Lyso_135 CE2_Lyso_139 1 0.000000e+00 7.296662e-06 ; 0.373187 -7.296662e-06 0.000000e+00 3.894845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1093 + CE_Lyso_135 CZ_Lyso_139 1 0.000000e+00 7.444151e-06 ; 0.373810 -7.444151e-06 0.000000e+00 4.535788e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1094 + CE_Lyso_135 OH_Lyso_139 1 0.000000e+00 4.349380e-06 ; 0.357439 -4.349380e-06 0.000000e+00 6.057350e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1051 1095 + CE_Lyso_135 ND2_Lyso_140 1 0.000000e+00 6.812507e-06 ; 0.371058 -6.812507e-06 1.963000e-05 2.369865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1051 1103 NZ_Lyso_135 C_Lyso_135 1 0.000000e+00 1.316705e-06 ; 0.323562 -1.316705e-06 3.051785e-03 3.298268e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1053 NZ_Lyso_135 O_Lyso_135 1 0.000000e+00 1.000852e-05 ; 0.383146 -1.000852e-05 6.056372e-03 1.616570e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1054 - NZ_Lyso_135 N_Lyso_136 1 0.000000e+00 1.231069e-06 ; 0.321754 -1.231069e-06 4.069775e-04 1.256185e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1055 - NZ_Lyso_135 CA_Lyso_136 1 0.000000e+00 8.660016e-06 ; 0.378553 -8.660016e-06 1.115015e-03 2.601929e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1056 - NZ_Lyso_135 CB_Lyso_136 1 0.000000e+00 6.166403e-06 ; 0.367990 -6.166403e-06 1.686650e-04 7.969630e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1057 - NZ_Lyso_135 ND2_Lyso_140 1 0.000000e+00 3.793829e-06 ; 0.353392 -3.793829e-06 1.089250e-04 2.228065e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1052 1103 + NZ_Lyso_135 N_Lyso_136 1 0.000000e+00 9.397741e-07 ; 0.314595 -9.397741e-07 4.069775e-04 1.256185e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1055 + NZ_Lyso_135 CA_Lyso_136 1 0.000000e+00 8.148772e-06 ; 0.376638 -8.148772e-06 1.115015e-03 2.601929e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1056 + NZ_Lyso_135 CB_Lyso_136 1 0.000000e+00 4.090644e-06 ; 0.355617 -4.090644e-06 1.686650e-04 7.969630e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1057 + NZ_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.347957e-06 ; 0.324195 -1.347957e-06 0.000000e+00 4.706940e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1052 1058 + NZ_Lyso_135 C_Lyso_136 1 0.000000e+00 1.684165e-06 ; 0.330267 -1.684165e-06 0.000000e+00 1.424199e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1059 + NZ_Lyso_135 O_Lyso_136 1 0.000000e+00 3.065236e-06 ; 0.347167 -3.065236e-06 0.000000e+00 2.636380e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1060 + NZ_Lyso_135 N_Lyso_137 1 0.000000e+00 1.643474e-06 ; 0.329595 -1.643474e-06 0.000000e+00 2.600310e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1061 + NZ_Lyso_135 CA_Lyso_137 1 0.000000e+00 9.635858e-06 ; 0.381936 -9.635858e-06 0.000000e+00 1.809179e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1062 + NZ_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.041989e-05 ; 0.384434 -1.041989e-05 0.000000e+00 1.433236e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1063 + NZ_Lyso_135 CG_Lyso_137 1 0.000000e+00 7.537341e-06 ; 0.374198 -7.537341e-06 0.000000e+00 1.775635e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1064 + NZ_Lyso_135 CD_Lyso_137 1 0.000000e+00 7.051148e-06 ; 0.372125 -7.051148e-06 0.000000e+00 1.937799e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1065 + NZ_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.413271e-06 ; 0.325476 -1.413271e-06 0.000000e+00 7.659107e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1066 + NZ_Lyso_135 CZ_Lyso_137 1 0.000000e+00 1.959708e-06 ; 0.334464 -1.959708e-06 0.000000e+00 1.212176e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1067 + NZ_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.818621e-06 ; 0.353584 -3.818621e-06 0.000000e+00 9.739702e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1068 + NZ_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.818621e-06 ; 0.353584 -3.818621e-06 0.000000e+00 9.739702e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1069 + NZ_Lyso_135 C_Lyso_137 1 0.000000e+00 2.822851e-06 ; 0.344792 -2.822851e-06 0.000000e+00 2.542740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1070 + NZ_Lyso_135 O_Lyso_137 1 0.000000e+00 9.741069e-07 ; 0.315537 -9.741069e-07 0.000000e+00 4.632777e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1071 + NZ_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.510791e-05 ; 0.396522 -1.510791e-05 0.000000e+00 4.052810e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1073 + NZ_Lyso_135 CB_Lyso_138 1 0.000000e+00 7.293603e-06 ; 0.373174 -7.293603e-06 0.000000e+00 3.896190e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1074 + NZ_Lyso_135 CG_Lyso_138 1 0.000000e+00 2.721606e-06 ; 0.343744 -2.721606e-06 0.000000e+00 1.970362e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1075 + NZ_Lyso_135 CD1_Lyso_138 1 0.000000e+00 3.119053e-06 ; 0.347671 -3.119053e-06 0.000000e+00 5.362055e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1076 + NZ_Lyso_135 CD2_Lyso_138 1 0.000000e+00 2.784392e-06 ; 0.344398 -2.784392e-06 0.000000e+00 2.307970e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1077 + NZ_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.438921e-06 ; 0.340617 -2.438921e-06 0.000000e+00 7.351783e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1052 1078 + NZ_Lyso_135 CE2_Lyso_138 1 0.000000e+00 3.088458e-06 ; 0.347386 -3.088458e-06 0.000000e+00 4.964345e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1079 + NZ_Lyso_135 CE3_Lyso_138 1 0.000000e+00 3.066959e-06 ; 0.347183 -3.066959e-06 0.000000e+00 4.702657e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1080 + NZ_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 3.360107e-06 ; 0.349835 -3.360107e-06 0.000000e+00 7.565172e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1081 + NZ_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 3.685569e-06 ; 0.352540 -3.685569e-06 0.000000e+00 6.969537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1082 + NZ_Lyso_135 CH2_Lyso_138 1 0.000000e+00 3.596337e-06 ; 0.351821 -3.596337e-06 0.000000e+00 7.578032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1083 + NZ_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.329049e-05 ; 0.392309 -1.329049e-05 0.000000e+00 1.629010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1087 + NZ_Lyso_135 CB_Lyso_139 1 0.000000e+00 6.873530e-06 ; 0.371334 -6.873530e-06 0.000000e+00 2.524125e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1088 + NZ_Lyso_135 CD1_Lyso_139 1 0.000000e+00 2.751752e-06 ; 0.344060 -2.751752e-06 0.000000e+00 2.125810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1090 + NZ_Lyso_135 CD2_Lyso_139 1 0.000000e+00 2.751752e-06 ; 0.344060 -2.751752e-06 0.000000e+00 2.125810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1091 + NZ_Lyso_135 CE1_Lyso_139 1 0.000000e+00 2.912040e-06 ; 0.345687 -2.912040e-06 0.000000e+00 3.183247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1092 + NZ_Lyso_135 CE2_Lyso_139 1 0.000000e+00 2.912040e-06 ; 0.345687 -2.912040e-06 0.000000e+00 3.183247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1093 + NZ_Lyso_135 CZ_Lyso_139 1 0.000000e+00 2.922817e-06 ; 0.345793 -2.922817e-06 0.000000e+00 3.270842e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1094 + NZ_Lyso_135 OH_Lyso_139 1 0.000000e+00 1.330231e-06 ; 0.323838 -1.330231e-06 0.000000e+00 4.252212e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1052 1095 + NZ_Lyso_135 ND2_Lyso_140 1 0.000000e+00 2.769115e-06 ; 0.344240 -2.769115e-06 1.089250e-04 2.228065e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1052 1103 C_Lyso_135 OG_Lyso_136 1 0.000000e+00 8.777538e-06 ; 0.378978 -8.777538e-06 9.884062e-01 7.814048e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1053 1058 C_Lyso_135 O_Lyso_136 1 0.000000e+00 1.787041e-06 ; 0.331903 -1.787041e-06 9.999199e-01 9.134804e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1053 1060 C_Lyso_135 N_Lyso_137 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.463289e-01 9.515936e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1061 C_Lyso_135 CA_Lyso_137 1 0.000000e+00 8.703170e-05 ; 0.458817 -8.703170e-05 2.629007e-01 8.008068e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1062 - C_Lyso_135 NH1_Lyso_137 1 0.000000e+00 9.793762e-07 ; 0.315679 -9.793762e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1068 - C_Lyso_135 NH2_Lyso_137 1 0.000000e+00 9.793762e-07 ; 0.315679 -9.793762e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1069 - C_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.609482e-05 ; 0.398618 -1.609482e-05 3.134600e-04 1.834200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1087 + C_Lyso_135 CB_Lyso_137 1 0.000000e+00 5.452147e-06 ; 0.364234 -5.452147e-06 0.000000e+00 2.086501e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1063 + C_Lyso_135 CG_Lyso_137 1 0.000000e+00 5.787232e-06 ; 0.366049 -5.787232e-06 0.000000e+00 1.782740e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1064 + C_Lyso_135 CD_Lyso_137 1 0.000000e+00 3.746473e-06 ; 0.353022 -3.746473e-06 0.000000e+00 3.289679e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1065 + C_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.792131e-06 ; 0.331982 -1.792131e-06 0.000000e+00 4.939195e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1066 + C_Lyso_135 CZ_Lyso_137 1 0.000000e+00 2.995287e-06 ; 0.346500 -2.995287e-06 0.000000e+00 3.912137e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1067 + C_Lyso_135 NH1_Lyso_137 1 0.000000e+00 7.482313e-07 ; 0.308676 -7.482313e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1068 + C_Lyso_135 NH2_Lyso_137 1 0.000000e+00 7.482313e-07 ; 0.308676 -7.482313e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1069 + C_Lyso_135 C_Lyso_137 1 0.000000e+00 1.435815e-06 ; 0.325905 -1.435815e-06 0.000000e+00 3.271966e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1070 + C_Lyso_135 O_Lyso_137 1 0.000000e+00 4.931556e-07 ; 0.298137 -4.931556e-07 0.000000e+00 2.638260e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1053 1071 + C_Lyso_135 N_Lyso_138 1 0.000000e+00 1.686652e-06 ; 0.330308 -1.686652e-06 0.000000e+00 3.125587e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1072 + C_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.530333e-05 ; 0.396947 -1.530333e-05 0.000000e+00 4.454200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1073 + C_Lyso_135 CB_Lyso_138 1 0.000000e+00 7.315037e-06 ; 0.373266 -7.315037e-06 0.000000e+00 3.969475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1074 + C_Lyso_135 CD1_Lyso_138 1 0.000000e+00 2.976757e-06 ; 0.346321 -2.976757e-06 0.000000e+00 3.733812e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1076 + C_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.254128e-06 ; 0.338388 -2.254128e-06 0.000000e+00 3.585197e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1053 1078 + C_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 2.744843e-06 ; 0.343988 -2.744843e-06 0.000000e+00 2.082425e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1082 C_Lyso_135 CB_Lyso_139 1 1.014858e-02 9.452591e-05 ; 0.458695 2.723956e-01 2.722900e-01 5.004600e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1088 - C_Lyso_135 CD1_Lyso_139 1 0.000000e+00 4.462696e-06 ; 0.358206 -4.462696e-06 1.319250e-05 2.387500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1090 - C_Lyso_135 CD2_Lyso_139 1 0.000000e+00 4.462696e-06 ; 0.358206 -4.462696e-06 1.319250e-05 2.387500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1091 - C_Lyso_135 CG_Lyso_140 1 0.000000e+00 2.815978e-06 ; 0.344722 -2.815978e-06 8.335050e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1101 C_Lyso_135 ND2_Lyso_140 1 2.005180e-03 5.494292e-06 ; 0.374076 1.829511e-01 4.870199e-02 1.573125e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1053 1103 O_Lyso_135 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1054 O_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.235015e-06 ; 0.338148 -2.235015e-06 1.000000e+00 9.999292e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1057 @@ -54731,13 +62378,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_135 O_Lyso_136 1 0.000000e+00 4.523540e-06 ; 0.358611 -4.523540e-06 9.539755e-01 9.182715e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1060 O_Lyso_135 N_Lyso_137 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.100442e-01 6.871416e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1061 O_Lyso_135 CA_Lyso_137 1 0.000000e+00 3.989978e-05 ; 0.429946 -3.989978e-05 1.212580e-01 5.341018e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1054 1062 - O_Lyso_135 CD_Lyso_137 1 0.000000e+00 2.930934e-06 ; 0.345873 -2.930934e-06 8.462475e-04 7.459087e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1065 - O_Lyso_135 NH1_Lyso_137 1 0.000000e+00 1.828894e-06 ; 0.332544 -1.828894e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1068 - O_Lyso_135 NH2_Lyso_137 1 0.000000e+00 1.828894e-06 ; 0.332544 -1.828894e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1069 - O_Lyso_135 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1071 - O_Lyso_135 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1085 + O_Lyso_135 CB_Lyso_137 1 0.000000e+00 2.496948e-06 ; 0.341285 -2.496948e-06 0.000000e+00 2.196324e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1063 + O_Lyso_135 CG_Lyso_137 1 0.000000e+00 4.236660e-06 ; 0.356658 -4.236660e-06 0.000000e+00 2.120283e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1064 + O_Lyso_135 CD_Lyso_137 1 0.000000e+00 2.766970e-06 ; 0.344218 -2.766970e-06 8.462475e-04 7.459087e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1065 + O_Lyso_135 NE_Lyso_137 1 0.000000e+00 5.927990e-07 ; 0.302744 -5.927990e-07 0.000000e+00 1.930672e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1066 + O_Lyso_135 CZ_Lyso_137 1 0.000000e+00 7.428636e-07 ; 0.308491 -7.428636e-07 0.000000e+00 1.385252e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1067 + O_Lyso_135 NH1_Lyso_137 1 0.000000e+00 1.748878e-06 ; 0.331307 -1.748878e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1068 + O_Lyso_135 NH2_Lyso_137 1 0.000000e+00 1.748878e-06 ; 0.331307 -1.748878e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1069 + O_Lyso_135 C_Lyso_137 1 0.000000e+00 4.772096e-07 ; 0.297321 -4.772096e-07 0.000000e+00 2.499809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1070 + O_Lyso_135 O_Lyso_137 1 0.000000e+00 7.123874e-06 ; 0.372443 -7.123874e-06 0.000000e+00 8.772207e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1071 + O_Lyso_135 N_Lyso_138 1 0.000000e+00 2.504948e-07 ; 0.281773 -2.504948e-07 0.000000e+00 5.707360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1072 + O_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.927830e-06 ; 0.334007 -1.927830e-06 0.000000e+00 8.147897e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1054 1073 + O_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.983873e-06 ; 0.334806 -1.983873e-06 0.000000e+00 6.766027e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1074 + O_Lyso_135 CG_Lyso_138 1 0.000000e+00 8.433504e-07 ; 0.311770 -8.433504e-07 0.000000e+00 1.640612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1075 + O_Lyso_135 CD1_Lyso_138 1 0.000000e+00 1.684970e-06 ; 0.330280 -1.684970e-06 0.000000e+00 7.598855e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1076 + O_Lyso_135 CD2_Lyso_138 1 0.000000e+00 8.545701e-07 ; 0.312113 -8.545701e-07 0.000000e+00 1.792902e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1077 + O_Lyso_135 NE1_Lyso_138 1 0.000000e+00 1.221377e-06 ; 0.321542 -1.221377e-06 0.000000e+00 7.231542e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1054 1078 + O_Lyso_135 CE2_Lyso_138 1 0.000000e+00 9.533530e-07 ; 0.314971 -9.533530e-07 0.000000e+00 3.917185e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1079 + O_Lyso_135 CE3_Lyso_138 1 0.000000e+00 9.442279e-07 ; 0.314719 -9.442279e-07 0.000000e+00 3.644352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1080 + O_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 9.022898e-07 ; 0.313530 -9.022898e-07 0.000000e+00 2.615298e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1081 + O_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 9.469832e-07 ; 0.314796 -9.469832e-07 0.000000e+00 3.724667e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1082 + O_Lyso_135 CH2_Lyso_138 1 0.000000e+00 8.846723e-07 ; 0.313015 -8.846723e-07 0.000000e+00 2.275032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1083 + O_Lyso_135 O_Lyso_138 1 0.000000e+00 5.759432e-06 ; 0.365902 -5.759432e-06 0.000000e+00 6.062537e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1085 O_Lyso_135 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1097 - O_Lyso_135 CG_Lyso_140 1 0.000000e+00 1.034487e-06 ; 0.317123 -1.034487e-06 2.789400e-04 8.405750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1101 O_Lyso_135 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1102 O_Lyso_135 ND2_Lyso_140 1 5.730332e-04 6.086814e-07 ; 0.319425 1.348682e-01 1.930720e-02 2.992350e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1054 1103 O_Lyso_135 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1105 @@ -54769,14 +62432,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_135 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1054 1283 O_Lyso_135 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1054 1284 N_Lyso_136 CA_Lyso_137 1 0.000000e+00 2.196574e-05 ; 0.409084 -2.196574e-05 1.000000e+00 9.998893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1055 1062 - N_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.925660e-06 ; 0.333976 -1.925660e-06 2.355225e-04 2.264925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1067 - N_Lyso_136 NH1_Lyso_137 1 0.000000e+00 1.011312e-06 ; 0.316524 -1.011312e-06 5.213000e-04 1.941425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1068 - N_Lyso_136 NH2_Lyso_137 1 0.000000e+00 1.011312e-06 ; 0.316524 -1.011312e-06 5.213000e-04 1.941425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1069 - N_Lyso_136 N_Lyso_139 1 0.000000e+00 1.249240e-06 ; 0.322147 -1.249240e-06 8.805000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1086 + N_Lyso_136 CB_Lyso_137 1 0.000000e+00 3.020971e-06 ; 0.346747 -3.020971e-06 0.000000e+00 1.921504e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1063 + N_Lyso_136 CG_Lyso_137 1 0.000000e+00 2.849694e-06 ; 0.345064 -2.849694e-06 0.000000e+00 1.089486e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1064 + N_Lyso_136 CD_Lyso_137 1 0.000000e+00 4.391895e-06 ; 0.357729 -4.391895e-06 0.000000e+00 5.151172e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1065 + N_Lyso_136 C_Lyso_137 1 0.000000e+00 7.725576e-07 ; 0.309500 -7.725576e-07 0.000000e+00 2.905546e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1070 + N_Lyso_136 O_Lyso_137 1 0.000000e+00 1.947930e-07 ; 0.275929 -1.947930e-07 0.000000e+00 1.161730e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1055 1071 + N_Lyso_136 N_Lyso_138 1 0.000000e+00 9.149974e-07 ; 0.313895 -9.149974e-07 0.000000e+00 1.938717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1072 N_Lyso_136 CA_Lyso_139 1 1.231819e-02 1.286281e-04 ; 0.467518 2.949158e-01 4.199839e-01 8.567750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1055 1087 N_Lyso_136 CB_Lyso_139 1 4.849034e-03 1.733270e-05 ; 0.391023 3.391441e-01 9.836649e-01 3.802875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1088 - N_Lyso_136 CG_Lyso_140 1 0.000000e+00 1.650243e-06 ; 0.329708 -1.650243e-06 7.778975e-04 3.362500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1101 - N_Lyso_136 OD1_Lyso_140 1 0.000000e+00 5.979234e-07 ; 0.302961 -5.979234e-07 2.884850e-04 2.548250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1055 1102 N_Lyso_136 ND2_Lyso_140 1 3.123312e-03 1.059809e-05 ; 0.387646 2.301140e-01 1.206941e-01 1.831175e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1055 1103 CA_Lyso_136 CB_Lyso_137 1 0.000000e+00 4.732909e-05 ; 0.436108 -4.732909e-05 9.999952e-01 9.999977e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1063 CA_Lyso_136 CG_Lyso_137 1 0.000000e+00 1.299612e-04 ; 0.474407 -1.299612e-04 3.286772e-01 8.637726e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1064 @@ -54790,15 +62453,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_136 N_Lyso_138 1 0.000000e+00 2.759258e-06 ; 0.344138 -2.759258e-06 1.000000e+00 4.342351e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1072 CA_Lyso_136 CA_Lyso_138 1 0.000000e+00 1.635533e-05 ; 0.399152 -1.635533e-05 1.000000e+00 4.094699e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1073 CA_Lyso_136 CB_Lyso_138 1 6.150248e-03 8.252433e-05 ; 0.487470 1.145891e-01 9.930421e-01 1.094838e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1074 + CA_Lyso_136 CG_Lyso_138 1 0.000000e+00 6.111330e-06 ; 0.367715 -6.111330e-06 0.000000e+00 1.982507e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1075 + CA_Lyso_136 CD1_Lyso_138 1 0.000000e+00 1.078966e-05 ; 0.385553 -1.078966e-05 0.000000e+00 9.023110e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1076 + CA_Lyso_136 CD2_Lyso_138 1 0.000000e+00 6.432851e-06 ; 0.369289 -6.432851e-06 0.000000e+00 2.018340e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1077 + CA_Lyso_136 NE1_Lyso_138 1 0.000000e+00 7.297314e-06 ; 0.373190 -7.297314e-06 0.000000e+00 5.771795e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1056 1078 + CA_Lyso_136 CE2_Lyso_138 1 0.000000e+00 7.357071e-06 ; 0.373444 -7.357071e-06 0.000000e+00 2.859427e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1079 CA_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.273306e-04 ; 0.473599 -1.273306e-04 1.078272e-02 3.032990e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1080 + CA_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 6.489958e-06 ; 0.369562 -6.489958e-06 0.000000e+00 1.679911e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1081 + CA_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.003434e-05 ; 0.383228 -1.003434e-05 0.000000e+00 2.268901e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1082 + CA_Lyso_136 CH2_Lyso_138 1 0.000000e+00 6.388035e-06 ; 0.369074 -6.388035e-06 0.000000e+00 1.292830e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1083 CA_Lyso_136 C_Lyso_138 1 8.974253e-03 1.168877e-04 ; 0.485060 1.722533e-01 7.940298e-01 2.886160e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1084 + CA_Lyso_136 O_Lyso_138 1 0.000000e+00 2.669641e-06 ; 0.343192 -2.669641e-06 0.000000e+00 4.045493e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1056 1085 CA_Lyso_136 N_Lyso_139 1 5.543289e-03 2.764491e-05 ; 0.413340 2.778817e-01 9.979994e-01 4.752050e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1086 CA_Lyso_136 CA_Lyso_139 1 9.754598e-03 1.122900e-04 ; 0.475177 2.118447e-01 1.000000e+00 1.696757e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1087 CA_Lyso_136 CB_Lyso_139 1 4.560801e-03 2.515568e-05 ; 0.420338 2.067218e-01 9.999866e-01 1.872519e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1088 CA_Lyso_136 CG_Lyso_139 1 1.007584e-02 1.492112e-04 ; 0.495549 1.700989e-01 7.432261e-02 2.815847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1089 - CA_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.036892e-05 ; 0.384277 -1.036892e-05 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1090 - CA_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.036892e-05 ; 0.384277 -1.036892e-05 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1091 + CA_Lyso_136 CD1_Lyso_139 1 0.000000e+00 5.715133e-06 ; 0.365667 -5.715133e-06 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1090 + CA_Lyso_136 CD2_Lyso_139 1 0.000000e+00 5.715133e-06 ; 0.365667 -5.715133e-06 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1091 + CA_Lyso_136 CE1_Lyso_139 1 0.000000e+00 6.069374e-06 ; 0.367504 -6.069374e-06 0.000000e+00 7.842915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1092 + CA_Lyso_136 CE2_Lyso_139 1 0.000000e+00 6.069374e-06 ; 0.367504 -6.069374e-06 0.000000e+00 7.842915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1093 + CA_Lyso_136 CZ_Lyso_139 1 0.000000e+00 4.634966e-06 ; 0.359339 -4.634966e-06 0.000000e+00 6.386012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1094 + CA_Lyso_136 OH_Lyso_139 1 0.000000e+00 6.818580e-06 ; 0.371086 -6.818580e-06 0.000000e+00 4.955047e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1056 1095 CA_Lyso_136 C_Lyso_139 1 9.235092e-03 1.429399e-04 ; 0.499212 1.491657e-01 2.953348e-02 1.673945e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1096 + CA_Lyso_136 O_Lyso_139 1 0.000000e+00 4.692789e-06 ; 0.359710 -4.692789e-06 0.000000e+00 3.369430e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1056 1097 CA_Lyso_136 N_Lyso_140 1 1.018610e-02 1.102407e-04 ; 0.470315 2.352954e-01 1.333481e-01 1.165125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1098 CA_Lyso_136 CA_Lyso_140 1 3.109194e-02 9.978857e-04 ; 0.563731 2.421893e-01 1.522645e-01 1.281577e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1099 CA_Lyso_136 CB_Lyso_140 1 2.018970e-02 4.286155e-04 ; 0.526207 2.377562e-01 1.402597e-01 1.445477e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1100 @@ -54808,47 +62485,83 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_136 CA_Lyso_137 1 0.000000e+00 1.641627e-05 ; 0.399276 -1.641627e-05 1.000000e+00 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1062 CB_Lyso_136 CB_Lyso_137 1 0.000000e+00 1.391597e-05 ; 0.393815 -1.391597e-05 9.949371e-01 5.751933e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1063 CB_Lyso_136 CG_Lyso_137 1 0.000000e+00 2.028319e-04 ; 0.492336 -2.028319e-04 1.421477e-02 1.608114e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1064 - CB_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.437016e-05 ; 0.394871 -1.437016e-05 2.126000e-04 2.585898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1065 - CB_Lyso_136 NH1_Lyso_137 1 0.000000e+00 6.037485e-06 ; 0.367343 -6.037485e-06 5.365500e-05 3.587737e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1068 - CB_Lyso_136 NH2_Lyso_137 1 0.000000e+00 6.037485e-06 ; 0.367343 -6.037485e-06 5.365500e-05 3.587737e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1069 + CB_Lyso_136 CD_Lyso_137 1 0.000000e+00 9.854466e-06 ; 0.382651 -9.854466e-06 2.126000e-04 2.585898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1065 + CB_Lyso_136 NE_Lyso_137 1 0.000000e+00 4.081725e-06 ; 0.355552 -4.081725e-06 0.000000e+00 2.965960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1066 + CB_Lyso_136 CZ_Lyso_137 1 0.000000e+00 7.042283e-06 ; 0.372086 -7.042283e-06 0.000000e+00 2.994870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1067 CB_Lyso_136 C_Lyso_137 1 0.000000e+00 2.589565e-06 ; 0.342323 -2.589565e-06 9.990966e-01 6.128259e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1070 - CB_Lyso_136 O_Lyso_137 1 0.000000e+00 3.670840e-06 ; 0.352423 -3.670840e-06 5.647500e-06 2.509323e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1071 + CB_Lyso_136 O_Lyso_137 1 0.000000e+00 1.963485e-06 ; 0.334518 -1.963485e-06 5.647500e-06 2.509323e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1071 CB_Lyso_136 N_Lyso_138 1 8.370025e-04 1.604427e-06 ; 0.352451 1.091625e-01 9.991428e-01 1.222812e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1072 CB_Lyso_136 CA_Lyso_138 1 2.090363e-03 1.121714e-05 ; 0.418418 9.738708e-02 9.997676e-01 1.534751e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1073 CB_Lyso_136 CB_Lyso_138 1 2.087875e-03 8.051264e-06 ; 0.395998 1.353583e-01 9.991295e-01 7.386456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1074 CB_Lyso_136 CG_Lyso_138 1 4.616443e-03 4.518398e-05 ; 0.462501 1.179154e-01 2.165634e-01 2.239594e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1075 + CB_Lyso_136 CD1_Lyso_138 1 0.000000e+00 7.665667e-06 ; 0.374725 -7.665667e-06 0.000000e+00 7.236259e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1076 CB_Lyso_136 CD2_Lyso_138 1 3.621304e-03 3.642385e-05 ; 0.464608 9.000863e-02 1.370793e-01 2.425338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1077 + CB_Lyso_136 NE1_Lyso_138 1 0.000000e+00 6.952095e-06 ; 0.371686 -6.952095e-06 0.000000e+00 6.579309e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1057 1078 + CB_Lyso_136 CE2_Lyso_138 1 0.000000e+00 5.222624e-06 ; 0.362931 -5.222624e-06 0.000000e+00 4.026882e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1079 CB_Lyso_136 CE3_Lyso_138 1 4.383852e-03 2.710446e-05 ; 0.428414 1.772601e-01 9.168760e-01 3.026585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1080 + CB_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 5.395172e-06 ; 0.363915 -5.395172e-06 0.000000e+00 2.899851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1081 CB_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 1.970852e-02 2.492069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1082 + CB_Lyso_136 CH2_Lyso_138 1 0.000000e+00 5.611754e-06 ; 0.365111 -5.611754e-06 0.000000e+00 2.017132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1083 CB_Lyso_136 C_Lyso_138 1 5.082374e-03 3.916502e-05 ; 0.444432 1.648827e-01 8.492701e-01 3.557345e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1084 + CB_Lyso_136 O_Lyso_138 1 0.000000e+00 3.046721e-06 ; 0.346992 -3.046721e-06 0.000000e+00 4.913150e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1085 CB_Lyso_136 N_Lyso_139 1 3.135971e-03 9.273783e-06 ; 0.378862 2.651106e-01 9.801873e-01 5.967432e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1086 CB_Lyso_136 CA_Lyso_139 1 7.234907e-03 6.839004e-05 ; 0.459826 1.913432e-01 9.855673e-01 2.481057e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1087 CB_Lyso_136 CB_Lyso_139 1 3.907732e-03 1.933049e-05 ; 0.412781 1.974907e-01 9.896053e-01 2.213287e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1088 - CB_Lyso_136 CG_Lyso_139 1 0.000000e+00 2.815865e-06 ; 0.344721 -2.815865e-06 1.145132e-03 8.195592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1089 - CB_Lyso_136 CD1_Lyso_139 1 0.000000e+00 7.918967e-06 ; 0.375741 -7.918967e-06 4.762700e-04 1.068108e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1090 - CB_Lyso_136 CD2_Lyso_139 1 0.000000e+00 7.918967e-06 ; 0.375741 -7.918967e-06 4.762700e-04 1.068108e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1091 - CB_Lyso_136 ND2_Lyso_140 1 0.000000e+00 1.041762e-05 ; 0.384427 -1.041762e-05 8.011750e-05 5.467655e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1103 + CB_Lyso_136 CG_Lyso_139 1 0.000000e+00 2.593450e-06 ; 0.342365 -2.593450e-06 1.145132e-03 8.195592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1089 + CB_Lyso_136 CD1_Lyso_139 1 0.000000e+00 4.569950e-06 ; 0.358916 -4.569950e-06 4.595000e-06 1.038927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1090 + CB_Lyso_136 CD2_Lyso_139 1 0.000000e+00 4.569950e-06 ; 0.358916 -4.569950e-06 4.595000e-06 1.038927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1091 + CB_Lyso_136 CE1_Lyso_139 1 0.000000e+00 7.284844e-06 ; 0.373137 -7.284844e-06 0.000000e+00 1.164147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1092 + CB_Lyso_136 CE2_Lyso_139 1 0.000000e+00 7.284844e-06 ; 0.373137 -7.284844e-06 0.000000e+00 1.164147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1093 + CB_Lyso_136 CZ_Lyso_139 1 0.000000e+00 4.344050e-06 ; 0.357403 -4.344050e-06 0.000000e+00 1.043271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1094 + CB_Lyso_136 OH_Lyso_139 1 0.000000e+00 3.979625e-06 ; 0.354803 -3.979625e-06 0.000000e+00 8.499105e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1057 1095 + CB_Lyso_136 C_Lyso_139 1 0.000000e+00 7.169180e-06 ; 0.372640 -7.169180e-06 0.000000e+00 3.414310e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1096 + CB_Lyso_136 O_Lyso_139 1 0.000000e+00 2.373347e-06 ; 0.339844 -2.373347e-06 0.000000e+00 4.600965e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1097 + CB_Lyso_136 CA_Lyso_140 1 0.000000e+00 3.599617e-05 ; 0.426273 -3.599617e-05 0.000000e+00 3.405510e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1099 + CB_Lyso_136 CB_Lyso_140 1 0.000000e+00 1.721026e-05 ; 0.400850 -1.721026e-05 0.000000e+00 3.052317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1100 + CB_Lyso_136 CG_Lyso_140 1 0.000000e+00 7.026643e-06 ; 0.372017 -7.026643e-06 0.000000e+00 2.946875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1101 + CB_Lyso_136 OD1_Lyso_140 1 0.000000e+00 2.243411e-06 ; 0.338254 -2.243411e-06 0.000000e+00 3.017757e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1102 + CB_Lyso_136 ND2_Lyso_140 1 0.000000e+00 7.621500e-06 ; 0.374544 -7.621500e-06 8.011750e-05 5.467655e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1103 + CB_Lyso_136 NE2_Lyso_141 1 0.000000e+00 6.716691e-06 ; 0.370621 -6.716691e-06 0.000000e+00 2.146452e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1112 OG_Lyso_136 O_Lyso_136 1 0.000000e+00 1.530602e-06 ; 0.327646 -1.530602e-06 9.934007e-01 6.434055e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1060 OG_Lyso_136 N_Lyso_137 1 0.000000e+00 3.572833e-06 ; 0.351629 -3.572833e-06 9.959997e-01 6.806954e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1061 OG_Lyso_136 CA_Lyso_137 1 0.000000e+00 8.063009e-06 ; 0.376306 -8.063009e-06 9.934800e-01 4.858842e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1062 OG_Lyso_136 CB_Lyso_137 1 0.000000e+00 8.694149e-06 ; 0.378677 -8.694149e-06 6.048260e-03 5.217452e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1063 + OG_Lyso_136 CG_Lyso_137 1 0.000000e+00 3.425246e-06 ; 0.350395 -3.425246e-06 0.000000e+00 3.635808e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1064 + OG_Lyso_136 CD_Lyso_137 1 0.000000e+00 2.165664e-06 ; 0.337261 -2.165664e-06 0.000000e+00 1.048753e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1065 + OG_Lyso_136 NE_Lyso_137 1 0.000000e+00 7.114096e-07 ; 0.307381 -7.114096e-07 0.000000e+00 2.328985e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1066 + OG_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.188927e-06 ; 0.320821 -1.188927e-06 0.000000e+00 1.885775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1067 OG_Lyso_136 C_Lyso_137 1 1.138856e-03 3.192006e-06 ; 0.375491 1.015814e-01 8.979651e-01 1.271588e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1070 + OG_Lyso_136 O_Lyso_137 1 0.000000e+00 5.399634e-07 ; 0.300398 -5.399634e-07 0.000000e+00 9.841985e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1071 OG_Lyso_136 N_Lyso_138 1 5.906096e-04 5.089081e-07 ; 0.308477 1.713570e-01 9.857354e-01 3.645315e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1072 OG_Lyso_136 CA_Lyso_138 1 1.090181e-03 1.904530e-06 ; 0.347042 1.560090e-01 9.881747e-01 4.909881e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1073 OG_Lyso_136 CB_Lyso_138 1 8.540162e-04 1.019133e-06 ; 0.325682 1.789128e-01 9.890407e-01 3.162607e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1074 OG_Lyso_136 CG_Lyso_138 1 3.073531e-03 1.071983e-05 ; 0.389426 2.203065e-01 6.228699e-01 8.980530e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1075 + OG_Lyso_136 CD1_Lyso_138 1 0.000000e+00 1.653619e-06 ; 0.329764 -1.653619e-06 0.000000e+00 3.245890e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1076 OG_Lyso_136 CD2_Lyso_138 1 2.875653e-03 9.244978e-06 ; 0.384174 2.236182e-01 7.461583e-01 1.009393e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1077 + OG_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.735708e-06 ; 0.331098 -1.735708e-06 0.000000e+00 3.382707e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1058 1078 + OG_Lyso_136 CE2_Lyso_138 1 0.000000e+00 1.054903e-06 ; 0.317639 -1.054903e-06 0.000000e+00 1.873978e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1079 OG_Lyso_136 CE3_Lyso_138 1 9.362679e-04 9.937142e-07 ; 0.319382 2.205356e-01 9.831692e-01 1.411296e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1080 + OG_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 2.092861e-06 ; 0.336301 -2.092861e-06 0.000000e+00 1.451250e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1081 OG_Lyso_136 CZ3_Lyso_138 1 2.548837e-03 9.355033e-06 ; 0.392751 1.736116e-01 3.507799e-01 1.242130e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1082 + OG_Lyso_136 CH2_Lyso_138 1 0.000000e+00 1.856349e-06 ; 0.332957 -1.856349e-06 0.000000e+00 9.421285e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1083 OG_Lyso_136 C_Lyso_138 1 1.536884e-03 2.749485e-06 ; 0.348419 2.147686e-01 9.655485e-01 1.548670e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1084 + OG_Lyso_136 O_Lyso_138 1 0.000000e+00 1.744427e-06 ; 0.331236 -1.744427e-06 0.000000e+00 2.435845e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1085 OG_Lyso_136 N_Lyso_139 1 4.212740e-04 1.451916e-07 ; 0.264787 3.055821e-01 9.818625e-01 2.743530e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1086 OG_Lyso_136 CA_Lyso_139 1 1.577279e-03 2.617990e-06 ; 0.344094 2.375685e-01 9.807201e-01 1.014359e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1087 OG_Lyso_136 CB_Lyso_139 1 6.438032e-04 4.497408e-07 ; 0.297876 2.304008e-01 9.813364e-01 1.165104e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1088 OG_Lyso_136 CG_Lyso_139 1 3.239357e-03 1.333525e-05 ; 0.400335 1.967237e-01 1.640315e-01 3.723172e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1089 - OG_Lyso_136 CD1_Lyso_139 1 0.000000e+00 2.283921e-05 ; 0.410415 -2.283921e-05 1.014611e-02 5.574112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1090 - OG_Lyso_136 CD2_Lyso_139 1 0.000000e+00 2.283921e-05 ; 0.410415 -2.283921e-05 1.014611e-02 5.574112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1091 - OG_Lyso_136 N_Lyso_140 1 0.000000e+00 1.048309e-06 ; 0.317473 -1.048309e-06 3.204500e-05 2.199600e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1098 - OG_Lyso_136 CD_Lyso_150 1 0.000000e+00 2.947755e-06 ; 0.346038 -2.947755e-06 9.274250e-05 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1058 1185 + OG_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.357284e-06 ; 0.324381 -1.357284e-06 0.000000e+00 4.947500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1090 + OG_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.357284e-06 ; 0.324381 -1.357284e-06 0.000000e+00 4.947500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1091 + OG_Lyso_136 CE1_Lyso_139 1 0.000000e+00 1.321711e-06 ; 0.323664 -1.321711e-06 0.000000e+00 6.218935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1092 + OG_Lyso_136 CE2_Lyso_139 1 0.000000e+00 1.321711e-06 ; 0.323664 -1.321711e-06 0.000000e+00 6.218935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1093 + OG_Lyso_136 CZ_Lyso_139 1 0.000000e+00 8.591738e-07 ; 0.312253 -8.591738e-07 0.000000e+00 5.758527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1094 + OG_Lyso_136 OH_Lyso_139 1 0.000000e+00 6.035942e-07 ; 0.303200 -6.035942e-07 0.000000e+00 5.429147e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1058 1095 + OG_Lyso_136 O_Lyso_139 1 0.000000e+00 3.989103e-07 ; 0.292914 -3.989103e-07 0.000000e+00 2.730405e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1097 + OG_Lyso_136 CA_Lyso_140 1 0.000000e+00 5.799567e-06 ; 0.366114 -5.799567e-06 0.000000e+00 1.549705e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1099 + OG_Lyso_136 CB_Lyso_140 1 0.000000e+00 2.822459e-06 ; 0.344788 -2.822459e-06 0.000000e+00 1.579037e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1100 + OG_Lyso_136 OD1_Lyso_140 1 0.000000e+00 3.852632e-07 ; 0.292065 -3.852632e-07 0.000000e+00 2.135620e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1102 + OG_Lyso_136 ND2_Lyso_140 1 0.000000e+00 1.271951e-06 ; 0.322631 -1.271951e-06 0.000000e+00 3.044645e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1058 1103 + OG_Lyso_136 NE2_Lyso_141 1 0.000000e+00 1.144707e-06 ; 0.319809 -1.144707e-06 0.000000e+00 1.468212e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1058 1112 C_Lyso_136 CG_Lyso_137 1 0.000000e+00 6.397454e-05 ; 0.447199 -6.397454e-05 9.996939e-01 9.996655e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1064 C_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.795279e-05 ; 0.402264 -1.795279e-05 1.965104e-01 4.323436e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1065 C_Lyso_136 NE_Lyso_137 1 0.000000e+00 1.435248e-06 ; 0.325895 -1.435248e-06 1.065558e-02 2.111187e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1066 @@ -54859,14 +62572,25 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_136 N_Lyso_138 1 0.000000e+00 8.146939e-07 ; 0.310873 -8.146939e-07 9.999874e-01 9.381788e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1072 C_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.395150e-06 ; 0.350137 -3.395150e-06 1.000000e+00 7.304211e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1073 C_Lyso_136 CB_Lyso_138 1 2.866480e-03 2.242342e-05 ; 0.445546 9.160859e-02 9.155135e-01 1.570704e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1074 - C_Lyso_136 CE3_Lyso_138 1 0.000000e+00 2.182399e-06 ; 0.337477 -2.182399e-06 3.263575e-04 2.451584e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1080 + C_Lyso_136 CG_Lyso_138 1 0.000000e+00 1.415802e-06 ; 0.325524 -1.415802e-06 0.000000e+00 3.216128e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1075 + C_Lyso_136 CD1_Lyso_138 1 0.000000e+00 2.370516e-06 ; 0.339811 -2.370516e-06 0.000000e+00 1.117877e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1076 + C_Lyso_136 CD2_Lyso_138 1 0.000000e+00 1.270866e-06 ; 0.322608 -1.270866e-06 0.000000e+00 1.973243e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1077 + C_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.275346e-06 ; 0.322703 -1.275346e-06 0.000000e+00 4.123983e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1059 1078 + C_Lyso_136 CE2_Lyso_138 1 0.000000e+00 1.233517e-06 ; 0.321807 -1.233517e-06 0.000000e+00 1.782593e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1079 + C_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.592574e-06 ; 0.328732 -1.592574e-06 3.263575e-04 2.451584e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1080 + C_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 3.106692e-06 ; 0.347556 -3.106692e-06 0.000000e+00 5.178790e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1081 + C_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.230066e-06 ; 0.321732 -1.230066e-06 0.000000e+00 1.285322e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1082 + C_Lyso_136 CH2_Lyso_138 1 0.000000e+00 3.003225e-06 ; 0.346576 -3.003225e-06 0.000000e+00 3.991115e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1083 C_Lyso_136 C_Lyso_138 1 3.255919e-03 1.550644e-05 ; 0.410179 1.709130e-01 9.648526e-01 3.598701e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1084 + C_Lyso_136 O_Lyso_138 1 0.000000e+00 5.143231e-07 ; 0.299183 -5.143231e-07 0.000000e+00 3.208225e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1059 1085 C_Lyso_136 N_Lyso_139 1 1.994883e-03 3.477147e-06 ; 0.346911 2.861224e-01 9.999130e-01 4.062982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1086 C_Lyso_136 CA_Lyso_139 1 5.394554e-03 2.783410e-05 ; 0.415691 2.613809e-01 9.999882e-01 6.540967e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1087 C_Lyso_136 CB_Lyso_139 1 3.721001e-03 1.353724e-05 ; 0.392174 2.556993e-01 9.998314e-01 7.295497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1088 - C_Lyso_136 CG_Lyso_139 1 0.000000e+00 4.910035e-06 ; 0.361069 -4.910035e-06 4.277500e-06 2.282175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1089 - C_Lyso_136 CD1_Lyso_139 1 0.000000e+00 5.056383e-06 ; 0.361954 -5.056383e-06 4.460000e-06 2.171685e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1090 - C_Lyso_136 CD2_Lyso_139 1 0.000000e+00 5.056383e-06 ; 0.361954 -5.056383e-06 4.460000e-06 2.171685e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1091 + C_Lyso_136 CD1_Lyso_139 1 0.000000e+00 2.732219e-06 ; 0.343856 -2.732219e-06 0.000000e+00 2.017280e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1090 + C_Lyso_136 CD2_Lyso_139 1 0.000000e+00 2.732219e-06 ; 0.343856 -2.732219e-06 0.000000e+00 2.017280e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1091 + C_Lyso_136 CE1_Lyso_139 1 0.000000e+00 2.897676e-06 ; 0.345545 -2.897676e-06 0.000000e+00 3.059730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1092 + C_Lyso_136 CE2_Lyso_139 1 0.000000e+00 2.897676e-06 ; 0.345545 -2.897676e-06 0.000000e+00 3.059730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1093 + C_Lyso_136 CZ_Lyso_139 1 0.000000e+00 2.656130e-06 ; 0.343047 -2.656130e-06 0.000000e+00 1.665587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1094 C_Lyso_136 C_Lyso_139 1 6.610932e-03 4.248598e-05 ; 0.431185 2.571697e-01 2.031371e-01 2.589875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1096 C_Lyso_136 N_Lyso_140 1 4.058004e-03 1.308849e-05 ; 0.384382 3.145397e-01 6.126731e-01 5.482750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1098 C_Lyso_136 CA_Lyso_140 1 1.286268e-02 1.353537e-04 ; 0.468119 3.055857e-01 5.157041e-01 3.604825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1099 @@ -54887,7 +62611,15 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 N_Lyso_138 1 0.000000e+00 1.465183e-06 ; 0.326456 -1.465183e-06 9.997747e-01 5.730874e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1072 O_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.442185e-06 ; 0.350539 -3.442185e-06 9.971370e-01 4.182750e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1060 1073 O_Lyso_136 CB_Lyso_138 1 0.000000e+00 1.012118e-05 ; 0.383503 -1.012118e-05 4.803775e-02 1.453612e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1060 1074 - O_Lyso_136 CE3_Lyso_138 1 0.000000e+00 2.015657e-06 ; 0.335249 -2.015657e-06 4.994400e-04 4.036947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1080 + O_Lyso_136 CG_Lyso_138 1 0.000000e+00 7.420870e-07 ; 0.308464 -7.420870e-07 0.000000e+00 7.581572e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1075 + O_Lyso_136 CD1_Lyso_138 1 0.000000e+00 2.098325e-06 ; 0.336374 -2.098325e-06 0.000000e+00 1.358297e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1076 + O_Lyso_136 CD2_Lyso_138 1 0.000000e+00 1.068152e-06 ; 0.317970 -1.068152e-06 0.000000e+00 5.190365e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1077 + O_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.241012e-06 ; 0.321969 -1.241012e-06 0.000000e+00 8.346702e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1060 1078 + O_Lyso_136 CE2_Lyso_138 1 0.000000e+00 8.980861e-07 ; 0.313408 -8.980861e-07 0.000000e+00 5.064878e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1079 + O_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.881738e-06 ; 0.333334 -1.881738e-06 4.994400e-04 4.036947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1080 + O_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 9.973774e-07 ; 0.316159 -9.973774e-07 0.000000e+00 2.019148e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1081 + O_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.708309e-06 ; 0.330659 -1.708309e-06 0.000000e+00 2.600595e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1082 + O_Lyso_136 CH2_Lyso_138 1 0.000000e+00 1.456100e-06 ; 0.326287 -1.456100e-06 0.000000e+00 1.458636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1083 O_Lyso_136 C_Lyso_138 1 1.702492e-03 3.768162e-06 ; 0.361000 1.923005e-01 8.662577e-01 2.140902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1084 O_Lyso_136 O_Lyso_138 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.581731e-01 8.430792e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1085 O_Lyso_136 N_Lyso_139 1 5.016845e-04 2.327641e-07 ; 0.278237 2.703245e-01 9.967860e-01 5.489185e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1086 @@ -54896,6 +62628,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 CG_Lyso_139 1 2.561035e-03 9.710263e-06 ; 0.394884 1.688652e-01 4.009759e-02 1.555667e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1089 O_Lyso_136 CD1_Lyso_139 1 9.676091e-04 3.272733e-06 ; 0.387438 7.152031e-02 1.795358e-02 4.533753e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1090 O_Lyso_136 CD2_Lyso_139 1 9.676091e-04 3.272733e-06 ; 0.387438 7.152031e-02 1.795358e-02 4.533753e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1091 + O_Lyso_136 CE1_Lyso_139 1 0.000000e+00 8.589756e-07 ; 0.312247 -8.589756e-07 0.000000e+00 6.220342e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1092 + O_Lyso_136 CE2_Lyso_139 1 0.000000e+00 8.589756e-07 ; 0.312247 -8.589756e-07 0.000000e+00 6.220342e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1093 + O_Lyso_136 CZ_Lyso_139 1 0.000000e+00 9.738189e-07 ; 0.315529 -9.738189e-07 0.000000e+00 4.605690e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1094 + O_Lyso_136 OH_Lyso_139 1 0.000000e+00 3.956611e-07 ; 0.292714 -3.956611e-07 0.000000e+00 2.575265e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1060 1095 O_Lyso_136 C_Lyso_139 1 2.295741e-03 3.946744e-06 ; 0.346114 3.338464e-01 8.883302e-01 8.294350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1096 O_Lyso_136 O_Lyso_139 1 4.720083e-03 3.142998e-05 ; 0.433743 1.772128e-01 2.169576e-01 7.168242e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1097 O_Lyso_136 N_Lyso_140 1 5.929304e-04 2.600833e-07 ; 0.275646 3.379364e-01 9.610694e-01 2.033600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1098 @@ -54904,8 +62640,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 CG_Lyso_140 1 1.078179e-03 9.290782e-07 ; 0.308480 3.128020e-01 5.925256e-01 7.629700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1101 O_Lyso_136 OD1_Lyso_140 1 5.705496e-04 3.092928e-07 ; 0.285548 2.631219e-01 5.018448e-01 3.174440e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1102 O_Lyso_136 ND2_Lyso_140 1 3.754597e-04 1.139118e-07 ; 0.259219 3.093839e-01 5.548077e-01 1.101617e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1060 1103 - O_Lyso_136 C_Lyso_140 1 0.000000e+00 1.182382e-06 ; 0.320674 -1.182382e-06 8.656500e-05 1.563500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1104 - O_Lyso_136 O_Lyso_140 1 0.000000e+00 4.084188e-06 ; 0.355570 -4.084188e-06 1.354475e-04 5.675250e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1105 + O_Lyso_136 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1105 O_Lyso_136 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1111 O_Lyso_136 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1114 O_Lyso_136 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1121 @@ -54940,10 +62675,20 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_137 NH2_Lyso_137 1 5.261847e-04 9.805536e-07 ; 0.350797 7.059032e-02 5.604680e-03 4.915875e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1069 N_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.116796e-06 ; 0.355806 -4.116796e-06 1.000000e+00 9.999605e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1073 N_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.457612e-06 ; 0.358172 -4.457612e-06 8.424218e-01 2.261013e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1074 + N_Lyso_137 CG_Lyso_138 1 0.000000e+00 6.824669e-07 ; 0.306319 -6.824669e-07 0.000000e+00 1.846757e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1075 + N_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.176975e-06 ; 0.320551 -1.176975e-06 0.000000e+00 7.060137e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1076 + N_Lyso_137 CD2_Lyso_138 1 0.000000e+00 5.193032e-07 ; 0.299423 -5.193032e-07 0.000000e+00 8.439570e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1077 + N_Lyso_137 NE1_Lyso_138 1 0.000000e+00 3.747460e-07 ; 0.291392 -3.747460e-07 0.000000e+00 6.720727e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1061 1078 + N_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.568463e-06 ; 0.328314 -1.568463e-06 0.000000e+00 1.871810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1079 + N_Lyso_137 CE3_Lyso_138 1 0.000000e+00 9.248072e-07 ; 0.314175 -9.248072e-07 0.000000e+00 1.582104e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1080 + N_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.787630e-06 ; 0.331912 -1.787630e-06 0.000000e+00 4.843682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1082 N_Lyso_137 C_Lyso_138 1 1.595080e-03 8.167627e-06 ; 0.415163 7.787696e-02 2.528907e-01 5.650896e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1084 + N_Lyso_137 O_Lyso_138 1 0.000000e+00 2.514535e-07 ; 0.281863 -2.514535e-07 0.000000e+00 2.482784e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1061 1085 N_Lyso_137 N_Lyso_139 1 3.198967e-03 1.108995e-05 ; 0.389033 2.306905e-01 5.270921e-01 6.223177e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1086 N_Lyso_137 CA_Lyso_139 1 1.014964e-02 1.129866e-04 ; 0.472530 2.279366e-01 3.481474e-01 4.334142e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1087 N_Lyso_137 CB_Lyso_139 1 2.294919e-03 1.862486e-05 ; 0.448285 7.069383e-02 9.725477e-03 2.495310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1088 + N_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.565180e-06 ; 0.328257 -1.565180e-06 0.000000e+00 1.845342e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1092 + N_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.565180e-06 ; 0.328257 -1.565180e-06 0.000000e+00 1.845342e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1093 N_Lyso_137 N_Lyso_140 1 1.159831e-03 4.553070e-06 ; 0.397178 7.386265e-02 5.968945e-03 5.500000e-08 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1098 N_Lyso_137 CA_Lyso_140 1 8.164933e-03 9.016205e-05 ; 0.471895 1.848509e-01 5.051532e-02 8.872750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1099 N_Lyso_137 CB_Lyso_140 1 6.027464e-03 3.655301e-05 ; 0.427036 2.484770e-01 1.718480e-01 1.961950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1100 @@ -54955,12 +62700,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_137 NH1_Lyso_137 1 0.000000e+00 2.055772e-06 ; 0.335800 -2.055772e-06 7.585128e-02 1.975421e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1068 CA_Lyso_137 NH2_Lyso_137 1 0.000000e+00 2.055772e-06 ; 0.335800 -2.055772e-06 7.585128e-02 1.975421e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1069 CA_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.973639e-05 ; 0.437915 -4.973639e-05 1.000000e+00 9.999919e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1074 + CA_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.452052e-05 ; 0.395214 -1.452052e-05 0.000000e+00 6.531392e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1075 + CA_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.638189e-05 ; 0.399206 -1.638189e-05 0.000000e+00 5.285978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1076 + CA_Lyso_137 CD2_Lyso_138 1 0.000000e+00 1.209346e-05 ; 0.389236 -1.209346e-05 0.000000e+00 2.416065e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1077 + CA_Lyso_137 NE1_Lyso_138 1 0.000000e+00 7.729359e-06 ; 0.374983 -7.729359e-06 0.000000e+00 1.385262e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1062 1078 + CA_Lyso_137 CE2_Lyso_138 1 0.000000e+00 8.759227e-06 ; 0.378912 -8.759227e-06 0.000000e+00 6.939240e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1079 + CA_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.504968e-05 ; 0.396394 -1.504968e-05 0.000000e+00 1.407219e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1080 + CA_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 4.231657e-06 ; 0.356623 -4.231657e-06 0.000000e+00 7.923820e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1081 + CA_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 9.402724e-06 ; 0.381158 -9.402724e-06 0.000000e+00 5.381236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1082 + CA_Lyso_137 CH2_Lyso_138 1 0.000000e+00 4.705647e-06 ; 0.359792 -4.705647e-06 0.000000e+00 9.749457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1083 CA_Lyso_137 C_Lyso_138 1 0.000000e+00 9.341696e-06 ; 0.380951 -9.341696e-06 9.999932e-01 9.999996e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1084 CA_Lyso_137 O_Lyso_138 1 0.000000e+00 4.714128e-05 ; 0.435963 -4.714128e-05 1.162095e-01 7.039490e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1085 CA_Lyso_137 N_Lyso_139 1 0.000000e+00 3.616470e-06 ; 0.351985 -3.616470e-06 1.000000e+00 4.327813e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1086 CA_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.187936e-05 ; 0.408949 -2.187936e-05 1.000000e+00 4.102449e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1087 CA_Lyso_137 CB_Lyso_139 1 7.939953e-03 1.519419e-04 ; 0.517182 1.037285e-01 8.675014e-01 1.178728e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1088 + CA_Lyso_137 CG_Lyso_139 1 0.000000e+00 5.564006e-06 ; 0.364851 -5.564006e-06 0.000000e+00 1.524904e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1089 + CA_Lyso_137 CD1_Lyso_139 1 0.000000e+00 9.085849e-06 ; 0.380070 -9.085849e-06 0.000000e+00 4.952987e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1090 + CA_Lyso_137 CD2_Lyso_139 1 0.000000e+00 9.085849e-06 ; 0.380070 -9.085849e-06 0.000000e+00 4.952987e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1091 + CA_Lyso_137 CE1_Lyso_139 1 0.000000e+00 9.396292e-06 ; 0.381136 -9.396292e-06 0.000000e+00 4.785833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1092 + CA_Lyso_137 CE2_Lyso_139 1 0.000000e+00 9.396292e-06 ; 0.381136 -9.396292e-06 0.000000e+00 4.785833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1093 + CA_Lyso_137 CZ_Lyso_139 1 0.000000e+00 8.374357e-06 ; 0.377496 -8.374357e-06 0.000000e+00 2.799104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1094 + CA_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.916394e-06 ; 0.345730 -2.916394e-06 0.000000e+00 7.295402e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1062 1095 CA_Lyso_137 C_Lyso_139 1 9.988513e-03 1.327951e-04 ; 0.486721 1.878277e-01 7.117413e-01 1.917129e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1096 + CA_Lyso_137 O_Lyso_139 1 0.000000e+00 2.393414e-06 ; 0.340083 -2.393414e-06 0.000000e+00 2.741036e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1097 CA_Lyso_137 N_Lyso_140 1 5.404862e-03 2.414313e-05 ; 0.405821 3.024932e-01 9.991575e-01 2.962830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1098 CA_Lyso_137 CA_Lyso_140 1 8.622348e-03 8.034301e-05 ; 0.458726 2.313359e-01 9.997601e-01 1.165811e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1099 CA_Lyso_137 CB_Lyso_140 1 3.769060e-03 1.532806e-05 ; 0.399524 2.316962e-01 9.932982e-01 1.150274e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1100 @@ -54968,7 +62730,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_137 OD1_Lyso_140 1 6.964632e-04 5.451186e-07 ; 0.303575 2.224566e-01 3.465834e-01 4.794507e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1102 CA_Lyso_137 ND2_Lyso_140 1 1.026760e-03 1.149194e-06 ; 0.322221 2.293427e-01 6.221848e-01 7.538917e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1062 1103 CA_Lyso_137 C_Lyso_140 1 1.608025e-02 2.166212e-04 ; 0.487792 2.984179e-01 4.492622e-01 8.079625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1104 - CA_Lyso_137 O_Lyso_140 1 0.000000e+00 4.984329e-06 ; 0.361521 -4.984329e-06 4.892025e-04 1.810737e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1105 + CA_Lyso_137 O_Lyso_140 1 0.000000e+00 4.298542e-06 ; 0.357089 -4.298542e-06 4.892025e-04 1.810737e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1105 CA_Lyso_137 N_Lyso_141 1 1.212372e-02 1.112085e-04 ; 0.457527 3.304260e-01 8.317445e-01 2.559250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1106 CA_Lyso_137 CA_Lyso_141 1 3.313005e-02 8.135239e-04 ; 0.539127 3.372981e-01 9.493366e-01 3.904700e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1107 CA_Lyso_137 CB_Lyso_141 1 1.848861e-02 2.531510e-04 ; 0.489117 3.375741e-01 9.543915e-01 4.414075e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1108 @@ -54981,12 +62743,36 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_137 NH2_Lyso_137 1 0.000000e+00 2.344926e-06 ; 0.339503 -2.344926e-06 4.974080e-01 6.636283e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1069 CB_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.285770e-05 ; 0.423045 -3.285770e-05 9.999928e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1073 CB_Lyso_137 CB_Lyso_138 1 0.000000e+00 2.324214e-05 ; 0.411014 -2.324214e-05 9.022311e-01 5.491637e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1074 + CB_Lyso_137 CG_Lyso_138 1 0.000000e+00 4.638119e-06 ; 0.359359 -4.638119e-06 0.000000e+00 7.877094e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1075 + CB_Lyso_137 CD1_Lyso_138 1 0.000000e+00 7.301726e-06 ; 0.373209 -7.301726e-06 0.000000e+00 9.517379e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1076 + CB_Lyso_137 CD2_Lyso_138 1 0.000000e+00 4.240676e-06 ; 0.356686 -4.240676e-06 0.000000e+00 3.462956e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1077 + CB_Lyso_137 NE1_Lyso_138 1 0.000000e+00 3.371645e-06 ; 0.349935 -3.371645e-06 0.000000e+00 3.421316e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1063 1078 + CB_Lyso_137 CE2_Lyso_138 1 0.000000e+00 3.417938e-06 ; 0.350332 -3.417938e-06 0.000000e+00 1.914808e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1079 + CB_Lyso_137 CE3_Lyso_138 1 0.000000e+00 8.624703e-06 ; 0.378424 -8.624703e-06 0.000000e+00 3.455957e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1080 + CB_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 7.576059e-06 ; 0.374358 -7.576059e-06 0.000000e+00 5.197875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1081 + CB_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 4.493006e-06 ; 0.358408 -4.493006e-06 0.000000e+00 1.482720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1082 + CB_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.554358e-06 ; 0.374268 -7.554358e-06 0.000000e+00 5.082662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1083 CB_Lyso_137 C_Lyso_138 1 0.000000e+00 1.039453e-04 ; 0.465658 -1.039453e-04 1.914809e-02 5.564008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1084 + CB_Lyso_137 O_Lyso_138 1 0.000000e+00 1.947002e-06 ; 0.334283 -1.947002e-06 0.000000e+00 2.431744e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1085 + CB_Lyso_137 N_Lyso_139 1 0.000000e+00 2.990211e-06 ; 0.346451 -2.990211e-06 0.000000e+00 8.436375e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1086 + CB_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.530823e-05 ; 0.413941 -2.530823e-05 0.000000e+00 1.138521e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1087 + CB_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.151308e-05 ; 0.387644 -1.151308e-05 0.000000e+00 6.315042e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1088 + CB_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.752257e-06 ; 0.344065 -2.752257e-06 0.000000e+00 1.317157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1089 + CB_Lyso_137 CD1_Lyso_139 1 0.000000e+00 5.479014e-06 ; 0.364383 -5.479014e-06 0.000000e+00 3.416995e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1090 + CB_Lyso_137 CD2_Lyso_139 1 0.000000e+00 5.479014e-06 ; 0.364383 -5.479014e-06 0.000000e+00 3.416995e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1091 + CB_Lyso_137 CE1_Lyso_139 1 0.000000e+00 7.244167e-06 ; 0.372963 -7.244167e-06 0.000000e+00 4.305348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1092 + CB_Lyso_137 CE2_Lyso_139 1 0.000000e+00 7.244167e-06 ; 0.372963 -7.244167e-06 0.000000e+00 4.305348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1093 + CB_Lyso_137 CZ_Lyso_139 1 0.000000e+00 4.959721e-06 ; 0.361372 -4.959721e-06 0.000000e+00 3.467520e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1094 + CB_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.227739e-06 ; 0.338056 -2.227739e-06 0.000000e+00 1.639573e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1063 1095 + CB_Lyso_137 C_Lyso_139 1 0.000000e+00 3.366100e-06 ; 0.349887 -3.366100e-06 0.000000e+00 1.974030e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1096 + CB_Lyso_137 O_Lyso_139 1 0.000000e+00 2.822812e-06 ; 0.344792 -2.822812e-06 0.000000e+00 2.912188e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1097 + CB_Lyso_137 N_Lyso_140 1 0.000000e+00 4.004335e-06 ; 0.354986 -4.004335e-06 0.000000e+00 2.584330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1098 CB_Lyso_137 CA_Lyso_140 1 9.376623e-03 2.071698e-04 ; 0.529720 1.060978e-01 1.004381e-01 1.303893e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1099 CB_Lyso_137 CB_Lyso_140 1 7.723082e-03 8.732586e-05 ; 0.473760 1.707570e-01 2.918291e-01 1.091735e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1100 CB_Lyso_137 CG_Lyso_140 1 5.313510e-03 4.078784e-05 ; 0.444145 1.730503e-01 1.872302e-01 6.701920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1101 CB_Lyso_137 OD1_Lyso_140 1 1.538685e-03 3.800255e-06 ; 0.367658 1.557494e-01 1.119768e-01 5.591580e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1102 CB_Lyso_137 ND2_Lyso_140 1 2.908879e-03 1.211667e-05 ; 0.401122 1.745854e-01 2.526374e-01 8.779950e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1063 1103 + CB_Lyso_137 O_Lyso_140 1 0.000000e+00 2.097575e-06 ; 0.336364 -2.097575e-06 0.000000e+00 1.879775e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1105 CB_Lyso_137 CA_Lyso_141 1 1.072262e-02 2.594923e-04 ; 0.537820 1.107687e-01 1.214285e-02 9.835425e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1107 CB_Lyso_137 CB_Lyso_141 1 1.552212e-02 2.130166e-04 ; 0.489302 2.827671e-01 3.324345e-01 7.024475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1108 CB_Lyso_137 CG_Lyso_141 1 9.897650e-03 7.976095e-05 ; 0.447758 3.070534e-01 5.529612e-01 1.501960e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1109 @@ -54999,13 +62785,36 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CG_Lyso_137 N_Lyso_138 1 0.000000e+00 1.161264e-05 ; 0.387922 -1.161264e-05 9.997938e-01 9.922165e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1072 CG_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.989914e-05 ; 0.438034 -4.989914e-05 8.901075e-01 8.169602e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1073 CG_Lyso_137 CB_Lyso_138 1 0.000000e+00 1.111828e-04 ; 0.468277 -1.111828e-04 4.817782e-02 1.567348e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1074 - CG_Lyso_137 C_Lyso_138 1 0.000000e+00 1.264837e-05 ; 0.390694 -1.264837e-05 2.170000e-06 2.490347e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1084 + CG_Lyso_137 CG_Lyso_138 1 0.000000e+00 4.341201e-06 ; 0.357383 -4.341201e-06 0.000000e+00 3.161814e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1075 + CG_Lyso_137 CD1_Lyso_138 1 0.000000e+00 9.822507e-06 ; 0.382547 -9.822507e-06 0.000000e+00 4.751957e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1076 + CG_Lyso_137 CD2_Lyso_138 1 0.000000e+00 4.151454e-06 ; 0.356055 -4.151454e-06 0.000000e+00 1.774031e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1077 + CG_Lyso_137 NE1_Lyso_138 1 0.000000e+00 5.077458e-06 ; 0.362079 -5.077458e-06 0.000000e+00 2.364511e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1064 1078 + CG_Lyso_137 CE2_Lyso_138 1 0.000000e+00 4.066295e-06 ; 0.355440 -4.066295e-06 0.000000e+00 1.396132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1079 + CG_Lyso_137 CE3_Lyso_138 1 0.000000e+00 5.736634e-06 ; 0.365781 -5.736634e-06 0.000000e+00 1.962943e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1080 + CG_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 7.520907e-06 ; 0.374130 -7.520907e-06 0.000000e+00 4.910042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1081 + CG_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 4.059501e-06 ; 0.355391 -4.059501e-06 0.000000e+00 1.030453e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1082 + CG_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.281781e-06 ; 0.373124 -7.281781e-06 0.000000e+00 3.835437e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1083 + CG_Lyso_137 C_Lyso_138 1 0.000000e+00 6.357212e-06 ; 0.368926 -6.357212e-06 2.170000e-06 2.490347e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1084 + CG_Lyso_137 O_Lyso_138 1 0.000000e+00 3.386450e-06 ; 0.350062 -3.386450e-06 0.000000e+00 1.718123e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1085 + CG_Lyso_137 N_Lyso_139 1 0.000000e+00 3.192478e-06 ; 0.348346 -3.192478e-06 0.000000e+00 4.796999e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1086 + CG_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.653053e-05 ; 0.415571 -2.653053e-05 0.000000e+00 1.031027e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1087 + CG_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.510535e-05 ; 0.396516 -1.510535e-05 0.000000e+00 5.861674e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1088 + CG_Lyso_137 CG_Lyso_139 1 0.000000e+00 3.008962e-06 ; 0.346632 -3.008962e-06 0.000000e+00 1.344491e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1089 + CG_Lyso_137 CD1_Lyso_139 1 0.000000e+00 5.519149e-06 ; 0.364605 -5.519149e-06 0.000000e+00 2.799803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1090 + CG_Lyso_137 CD2_Lyso_139 1 0.000000e+00 5.519149e-06 ; 0.364605 -5.519149e-06 0.000000e+00 2.799803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1091 + CG_Lyso_137 CE1_Lyso_139 1 0.000000e+00 6.657803e-06 ; 0.370349 -6.657803e-06 0.000000e+00 3.387795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1092 + CG_Lyso_137 CE2_Lyso_139 1 0.000000e+00 6.657803e-06 ; 0.370349 -6.657803e-06 0.000000e+00 3.387795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1093 + CG_Lyso_137 CZ_Lyso_139 1 0.000000e+00 4.755016e-06 ; 0.360105 -4.755016e-06 0.000000e+00 2.707386e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1094 + CG_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.997199e-06 ; 0.346518 -2.997199e-06 0.000000e+00 1.481853e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1064 1095 + CG_Lyso_137 C_Lyso_139 1 0.000000e+00 3.425631e-06 ; 0.350398 -3.425631e-06 0.000000e+00 1.436823e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1096 + CG_Lyso_137 O_Lyso_139 1 0.000000e+00 3.417040e-06 ; 0.350325 -3.417040e-06 0.000000e+00 2.084800e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1097 + CG_Lyso_137 N_Lyso_140 1 0.000000e+00 3.852921e-06 ; 0.353847 -3.852921e-06 0.000000e+00 1.973852e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1098 CG_Lyso_137 CA_Lyso_140 1 1.129143e-02 2.343193e-04 ; 0.524215 1.360285e-01 1.390754e-01 1.014996e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1099 CG_Lyso_137 CB_Lyso_140 1 6.432506e-03 5.676010e-05 ; 0.454580 1.822457e-01 3.029448e-01 9.085347e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1100 CG_Lyso_137 CG_Lyso_140 1 3.785406e-03 1.896722e-05 ; 0.413665 1.888692e-01 2.090266e-01 5.518570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1101 CG_Lyso_137 OD1_Lyso_140 1 8.480575e-04 9.470268e-07 ; 0.322099 1.898578e-01 2.179176e-01 5.644900e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1102 CG_Lyso_137 ND2_Lyso_140 1 2.192532e-03 7.150426e-06 ; 0.385092 1.680737e-01 2.309247e-01 9.096680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1064 1103 - CG_Lyso_137 C_Lyso_140 1 0.000000e+00 7.701340e-06 ; 0.374870 -7.701340e-06 3.509400e-04 7.937150e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1104 + CG_Lyso_137 O_Lyso_140 1 0.000000e+00 2.026620e-06 ; 0.335401 -2.026620e-06 0.000000e+00 1.493085e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1105 CG_Lyso_137 N_Lyso_141 1 3.837234e-03 2.950808e-05 ; 0.444277 1.247486e-01 1.589096e-02 1.122675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1106 CG_Lyso_137 CA_Lyso_141 1 2.197541e-02 3.970633e-04 ; 0.512256 3.040566e-01 5.007509e-01 9.554950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1107 CG_Lyso_137 CB_Lyso_141 1 7.852352e-03 4.762107e-05 ; 0.427038 3.236983e-01 7.307466e-01 8.468100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1108 @@ -55018,8 +62827,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CD_Lyso_137 N_Lyso_138 1 0.000000e+00 5.070543e-06 ; 0.362038 -5.070543e-06 4.214964e-01 3.265614e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1072 CD_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.999744e-05 ; 0.419846 -2.999744e-05 3.496367e-01 2.737736e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1073 CD_Lyso_137 CB_Lyso_138 1 0.000000e+00 5.385603e-06 ; 0.363862 -5.385603e-06 5.010485e-03 2.624412e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1074 - CD_Lyso_137 C_Lyso_138 1 0.000000e+00 4.146173e-06 ; 0.356017 -4.146173e-06 1.072075e-03 4.218598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1084 - CD_Lyso_137 N_Lyso_140 1 0.000000e+00 4.465362e-06 ; 0.358224 -4.465362e-06 3.536450e-04 9.235825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1098 + CD_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.158460e-06 ; 0.337167 -2.158460e-06 0.000000e+00 7.273277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1075 + CD_Lyso_137 CD1_Lyso_138 1 0.000000e+00 4.785469e-06 ; 0.360297 -4.785469e-06 0.000000e+00 2.381357e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1076 + CD_Lyso_137 CD2_Lyso_138 1 0.000000e+00 2.516232e-06 ; 0.341504 -2.516232e-06 0.000000e+00 7.906525e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1077 + CD_Lyso_137 NE1_Lyso_138 1 0.000000e+00 4.152402e-06 ; 0.356061 -4.152402e-06 0.000000e+00 1.549518e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1065 1078 + CD_Lyso_137 CE2_Lyso_138 1 0.000000e+00 3.583717e-06 ; 0.351718 -3.583717e-06 0.000000e+00 9.054697e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1079 + CD_Lyso_137 CE3_Lyso_138 1 0.000000e+00 4.729598e-06 ; 0.359944 -4.729598e-06 0.000000e+00 1.276999e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1080 + CD_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 3.560633e-06 ; 0.351529 -3.560633e-06 0.000000e+00 5.851150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1081 + CD_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 5.058692e-06 ; 0.361968 -5.058692e-06 0.000000e+00 9.856265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1082 + CD_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.629988e-06 ; 0.374579 -7.629988e-06 0.000000e+00 5.495637e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1083 + CD_Lyso_137 C_Lyso_138 1 0.000000e+00 3.859935e-06 ; 0.353901 -3.859935e-06 1.072075e-03 4.218598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1084 + CD_Lyso_137 O_Lyso_138 1 0.000000e+00 2.241358e-06 ; 0.338228 -2.241358e-06 0.000000e+00 5.938581e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1065 1085 + CD_Lyso_137 N_Lyso_139 1 0.000000e+00 1.482729e-06 ; 0.326780 -1.482729e-06 0.000000e+00 8.572272e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1086 + CD_Lyso_137 CA_Lyso_139 1 0.000000e+00 1.944168e-05 ; 0.404944 -1.944168e-05 0.000000e+00 3.615090e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1087 + CD_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.277667e-05 ; 0.391022 -1.277667e-05 0.000000e+00 3.587545e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1088 + CD_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.310162e-06 ; 0.339081 -2.310162e-06 0.000000e+00 8.206537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1089 + CD_Lyso_137 CD1_Lyso_139 1 0.000000e+00 4.839601e-06 ; 0.360635 -4.839601e-06 0.000000e+00 1.881475e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1090 + CD_Lyso_137 CD2_Lyso_139 1 0.000000e+00 4.839601e-06 ; 0.360635 -4.839601e-06 0.000000e+00 1.881475e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1091 + CD_Lyso_137 CE1_Lyso_139 1 0.000000e+00 6.631513e-06 ; 0.370227 -6.631513e-06 0.000000e+00 2.828788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1092 + CD_Lyso_137 CE2_Lyso_139 1 0.000000e+00 6.631513e-06 ; 0.370227 -6.631513e-06 0.000000e+00 2.828788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1093 + CD_Lyso_137 CZ_Lyso_139 1 0.000000e+00 5.058692e-06 ; 0.361968 -5.058692e-06 0.000000e+00 2.662652e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1094 + CD_Lyso_137 OH_Lyso_139 1 0.000000e+00 4.042816e-06 ; 0.355269 -4.042816e-06 0.000000e+00 2.123181e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1065 1095 + CD_Lyso_137 C_Lyso_139 1 0.000000e+00 2.486399e-06 ; 0.341165 -2.486399e-06 0.000000e+00 7.689110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1096 + CD_Lyso_137 O_Lyso_139 1 0.000000e+00 2.866832e-06 ; 0.345237 -2.866832e-06 0.000000e+00 1.561441e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1065 1097 CD_Lyso_137 CA_Lyso_140 1 1.123385e-02 1.876661e-04 ; 0.505603 1.681170e-01 2.664704e-01 1.048817e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1099 CD_Lyso_137 CB_Lyso_140 1 4.053241e-03 2.261154e-05 ; 0.421135 1.816414e-01 3.161975e-01 9.593710e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1100 CD_Lyso_137 CG_Lyso_140 1 1.981054e-03 5.725307e-06 ; 0.377413 1.713696e-01 2.036778e-01 7.530312e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1101 @@ -55037,14 +62867,33 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- NE_Lyso_137 O_Lyso_137 1 4.570647e-04 4.494868e-07 ; 0.315348 1.161926e-01 1.710589e-01 1.828637e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1071 NE_Lyso_137 N_Lyso_138 1 0.000000e+00 3.259352e-07 ; 0.288023 -3.259352e-07 4.294572e-03 1.548086e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1066 1072 NE_Lyso_137 CA_Lyso_138 1 0.000000e+00 5.477780e-06 ; 0.364377 -5.477780e-06 6.296962e-03 1.324500e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1073 - NE_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.066441e-06 ; 0.355441 -4.066441e-06 1.153120e-03 2.309917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1074 + NE_Lyso_137 CB_Lyso_138 1 0.000000e+00 3.941262e-06 ; 0.354516 -3.941262e-06 1.153120e-03 2.309917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1074 + NE_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.048805e-06 ; 0.317486 -1.048805e-06 0.000000e+00 5.845865e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1076 + NE_Lyso_137 NE1_Lyso_138 1 0.000000e+00 8.181540e-07 ; 0.310983 -8.181540e-07 0.000000e+00 5.829685e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1066 1078 + NE_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.642717e-06 ; 0.329582 -1.642717e-06 0.000000e+00 2.583200e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1079 + NE_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.619394e-06 ; 0.329190 -1.619394e-06 0.000000e+00 2.334620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1080 + NE_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.565157e-06 ; 0.328256 -1.565157e-06 0.000000e+00 1.845160e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1081 + NE_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.632979e-06 ; 0.329419 -1.632979e-06 0.000000e+00 2.476340e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1082 + NE_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.530382e-06 ; 0.327642 -1.530382e-06 0.000000e+00 1.586780e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1083 + NE_Lyso_137 C_Lyso_138 1 0.000000e+00 1.711591e-06 ; 0.330712 -1.711591e-06 0.000000e+00 3.482710e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1084 + NE_Lyso_137 O_Lyso_138 1 0.000000e+00 4.020070e-07 ; 0.293102 -4.020070e-07 0.000000e+00 1.435443e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1085 + NE_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.640758e-06 ; 0.342882 -2.640758e-06 0.000000e+00 7.241557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1087 + NE_Lyso_137 CB_Lyso_139 1 0.000000e+00 2.875002e-06 ; 0.345318 -2.875002e-06 0.000000e+00 1.256191e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1088 + NE_Lyso_137 CG_Lyso_139 1 0.000000e+00 1.594107e-06 ; 0.328758 -1.594107e-06 0.000000e+00 2.092067e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1089 + NE_Lyso_137 CD1_Lyso_139 1 0.000000e+00 6.745334e-07 ; 0.306020 -6.745334e-07 0.000000e+00 6.224365e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1090 + NE_Lyso_137 CD2_Lyso_139 1 0.000000e+00 6.745334e-07 ; 0.306020 -6.745334e-07 0.000000e+00 6.224365e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1091 + NE_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.247669e-06 ; 0.322113 -1.247669e-06 0.000000e+00 1.005443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1092 + NE_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.247669e-06 ; 0.322113 -1.247669e-06 0.000000e+00 1.005443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1093 + NE_Lyso_137 CZ_Lyso_139 1 0.000000e+00 8.603654e-07 ; 0.312289 -8.603654e-07 0.000000e+00 8.065917e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1094 + NE_Lyso_137 OH_Lyso_139 1 0.000000e+00 5.437806e-07 ; 0.300574 -5.437806e-07 0.000000e+00 7.745747e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1066 1095 + NE_Lyso_137 C_Lyso_139 1 0.000000e+00 1.512737e-06 ; 0.327326 -1.512737e-06 0.000000e+00 1.469855e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1096 + NE_Lyso_137 O_Lyso_139 1 0.000000e+00 5.718654e-07 ; 0.301838 -5.718654e-07 0.000000e+00 5.045047e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1097 NE_Lyso_137 CA_Lyso_140 1 4.004377e-03 3.777778e-05 ; 0.459674 1.061142e-01 1.890195e-02 2.453090e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1099 NE_Lyso_137 CB_Lyso_140 1 2.475424e-03 9.004891e-06 ; 0.392167 1.701222e-01 7.519723e-02 2.847710e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1100 NE_Lyso_137 CG_Lyso_140 1 8.732158e-04 1.552287e-06 ; 0.348050 1.228036e-01 2.201256e-02 2.072068e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1101 NE_Lyso_137 OD1_Lyso_140 1 3.498453e-04 1.469615e-07 ; 0.273666 2.082037e-01 1.369423e-01 2.492212e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1102 NE_Lyso_137 ND2_Lyso_140 1 5.214382e-04 9.577119e-07 ; 0.349949 7.097588e-02 1.780278e-02 4.543017e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1066 1103 NE_Lyso_137 C_Lyso_140 1 1.395821e-03 5.766601e-06 ; 0.400573 8.446556e-02 7.319912e-03 5.490750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1104 - NE_Lyso_137 O_Lyso_140 1 0.000000e+00 7.821424e-07 ; 0.309818 -7.821424e-07 2.341500e-05 4.316375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1105 NE_Lyso_137 N_Lyso_141 1 1.281948e-03 3.440593e-06 ; 0.372787 1.194118e-01 1.434006e-02 3.381500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1066 1106 NE_Lyso_137 CA_Lyso_141 1 5.648072e-03 3.202391e-05 ; 0.422275 2.490383e-01 1.737143e-01 3.673075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1107 NE_Lyso_137 CB_Lyso_141 1 2.442351e-03 5.541908e-06 ; 0.362500 2.690895e-01 2.555070e-01 3.634200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1108 @@ -55056,6 +62905,25 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CZ_Lyso_137 O_Lyso_137 1 9.047917e-04 1.272962e-06 ; 0.334743 1.607762e-01 1.054594e-01 4.780607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1071 CZ_Lyso_137 N_Lyso_138 1 0.000000e+00 1.569943e-06 ; 0.328340 -1.569943e-06 3.523663e-03 4.606962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1067 1072 CZ_Lyso_137 CA_Lyso_138 1 0.000000e+00 1.749068e-06 ; 0.331309 -1.749068e-06 5.828452e-03 7.555380e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1073 + CZ_Lyso_137 CD1_Lyso_138 1 0.000000e+00 3.071398e-06 ; 0.347225 -3.071398e-06 0.000000e+00 4.738460e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1076 + CZ_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.270424e-06 ; 0.322599 -1.270424e-06 0.000000e+00 5.946112e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1067 1078 + CZ_Lyso_137 CE2_Lyso_138 1 0.000000e+00 2.907098e-06 ; 0.345638 -2.907098e-06 0.000000e+00 3.133182e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1079 + CZ_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.826065e-06 ; 0.344825 -2.826065e-06 0.000000e+00 2.554942e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1080 + CZ_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 2.920062e-06 ; 0.345766 -2.920062e-06 0.000000e+00 3.237135e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1081 + CZ_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 2.914885e-06 ; 0.345715 -2.914885e-06 0.000000e+00 3.195210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1082 + CZ_Lyso_137 CH2_Lyso_138 1 0.000000e+00 2.779746e-06 ; 0.344350 -2.779746e-06 0.000000e+00 2.273705e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1083 + CZ_Lyso_137 C_Lyso_138 1 0.000000e+00 2.833848e-06 ; 0.344904 -2.833848e-06 0.000000e+00 2.605500e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1084 + CZ_Lyso_137 O_Lyso_138 1 0.000000e+00 4.772759e-07 ; 0.297325 -4.772759e-07 0.000000e+00 9.600880e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1085 + CZ_Lyso_137 CA_Lyso_139 1 0.000000e+00 4.552752e-06 ; 0.358803 -4.552752e-06 0.000000e+00 7.464850e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1087 + CZ_Lyso_137 CB_Lyso_139 1 0.000000e+00 4.433041e-06 ; 0.358007 -4.433041e-06 0.000000e+00 1.343427e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1067 1088 + CZ_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.940068e-06 ; 0.345963 -2.940068e-06 0.000000e+00 3.404362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1089 + CZ_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.224716e-06 ; 0.321615 -1.224716e-06 0.000000e+00 7.804402e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1090 + CZ_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.224716e-06 ; 0.321615 -1.224716e-06 0.000000e+00 7.804402e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1091 + CZ_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.702260e-06 ; 0.330561 -1.702260e-06 0.000000e+00 1.174140e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1092 + CZ_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.702260e-06 ; 0.330561 -1.702260e-06 0.000000e+00 1.174140e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1093 + CZ_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.279150e-06 ; 0.322783 -1.279150e-06 0.000000e+00 9.973275e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1094 + CZ_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.251615e-06 ; 0.322198 -1.251615e-06 0.000000e+00 1.165310e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1067 1095 + CZ_Lyso_137 O_Lyso_139 1 0.000000e+00 9.520363e-07 ; 0.314935 -9.520363e-07 0.000000e+00 3.876590e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1097 CZ_Lyso_137 CA_Lyso_140 1 6.661692e-03 6.277783e-05 ; 0.459590 1.767270e-01 9.546996e-02 3.183937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1099 CZ_Lyso_137 CB_Lyso_140 1 1.928929e-03 4.903453e-06 ; 0.369429 1.897014e-01 1.540168e-01 4.001645e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1067 1100 CZ_Lyso_137 CG_Lyso_140 1 2.714815e-03 9.280522e-06 ; 0.388125 1.985400e-01 1.430508e-01 3.135430e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1101 @@ -55074,10 +62942,24 @@ NH1_Lyso_137 C_Lyso_137 1 8.789841e-04 2.025454e-06 ; 0.363432 9.536294e- NH1_Lyso_137 O_Lyso_137 1 5.589893e-04 4.579266e-07 ; 0.305890 1.705891e-01 1.005941e-01 3.775412e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1071 NH1_Lyso_137 N_Lyso_138 1 0.000000e+00 6.037665e-07 ; 0.303207 -6.037665e-07 2.460297e-03 6.372475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1068 1072 NH1_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.954155e-06 ; 0.346101 -2.954155e-06 5.391862e-03 8.422125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1073 -NH1_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.734101e-06 ; 0.331072 -1.734101e-06 5.406700e-04 5.005825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1075 -NH1_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.898412e-06 ; 0.333579 -1.898412e-06 5.905150e-04 3.209897e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1076 -NH1_Lyso_137 C_Lyso_138 1 0.000000e+00 2.961769e-06 ; 0.346175 -2.961769e-06 7.085000e-06 3.881312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1084 -NH1_Lyso_137 N_Lyso_140 1 0.000000e+00 1.048870e-06 ; 0.317488 -1.048870e-06 3.937025e-04 2.625450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1068 1098 +NH1_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.686960e-06 ; 0.330313 -1.686960e-06 0.000000e+00 3.129770e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1076 +NH1_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.309105e-06 ; 0.323406 -1.309105e-06 0.000000e+00 3.602855e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1068 1078 +NH1_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.601150e-06 ; 0.328879 -1.601150e-06 0.000000e+00 2.156972e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1079 +NH1_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.584636e-06 ; 0.328595 -1.584636e-06 0.000000e+00 2.007857e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1080 +NH1_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.616039e-06 ; 0.329133 -1.616039e-06 0.000000e+00 2.300890e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1081 +NH1_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.667124e-06 ; 0.329987 -1.667124e-06 0.000000e+00 2.871705e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1082 +NH1_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.601652e-06 ; 0.328887 -1.601652e-06 0.000000e+00 2.161677e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1083 +NH1_Lyso_137 O_Lyso_138 1 0.000000e+00 5.777867e-07 ; 0.302098 -5.777867e-07 0.000000e+00 5.469160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1085 +NH1_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.115773e-06 ; 0.347641 -3.115773e-06 0.000000e+00 7.258502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1087 +NH1_Lyso_137 CB_Lyso_139 1 0.000000e+00 3.753346e-06 ; 0.353076 -3.753346e-06 0.000000e+00 1.278800e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1068 1088 +NH1_Lyso_137 CG_Lyso_139 1 0.000000e+00 6.552230e-07 ; 0.305281 -6.552230e-07 0.000000e+00 6.084943e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1089 +NH1_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1090 +NH1_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1091 +NH1_Lyso_137 CE1_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1092 +NH1_Lyso_137 CE2_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1093 +NH1_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.221855e-06 ; 0.321552 -1.221855e-06 0.000000e+00 8.335077e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1094 +NH1_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.525528e-06 ; 0.327556 -1.525528e-06 0.000000e+00 9.593592e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1068 1095 +NH1_Lyso_137 O_Lyso_139 1 0.000000e+00 5.267140e-07 ; 0.299777 -5.267140e-07 0.000000e+00 2.726190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1097 NH1_Lyso_137 CA_Lyso_140 1 1.976915e-03 8.781536e-06 ; 0.405444 1.112617e-01 3.876144e-02 4.556055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1099 NH1_Lyso_137 CB_Lyso_140 1 7.059692e-04 9.027579e-07 ; 0.329456 1.380194e-01 6.497654e-02 4.563857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1068 1100 NH1_Lyso_137 CG_Lyso_140 1 3.999651e-04 4.252521e-07 ; 0.319475 9.404541e-02 3.256636e-02 5.331315e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1101 @@ -55092,14 +62974,29 @@ NH1_Lyso_137 CG_Lyso_141 1 1.298874e-03 1.642935e-06 ; 0.328858 2.567167e- NH1_Lyso_137 CD_Lyso_141 1 9.426464e-04 8.603011e-07 ; 0.311447 2.582184e-01 4.387844e-01 3.050192e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1110 NH1_Lyso_137 OE1_Lyso_141 1 2.554774e-04 7.888510e-08 ; 0.259980 2.068474e-01 1.357600e-01 2.536027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1111 NH1_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e-01 2.303394e-01 3.773402e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1068 1112 +NH1_Lyso_137 CG2_Lyso_142 1 0.000000e+00 2.796362e-06 ; 0.344521 -2.796362e-06 0.000000e+00 1.636752e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1068 1119 NH2_Lyso_137 C_Lyso_137 1 8.789841e-04 2.025454e-06 ; 0.363432 9.536294e-02 3.860622e-02 6.161860e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1070 NH2_Lyso_137 O_Lyso_137 1 5.589893e-04 4.579266e-07 ; 0.305890 1.705891e-01 1.005941e-01 3.775412e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1071 NH2_Lyso_137 N_Lyso_138 1 0.000000e+00 6.037665e-07 ; 0.303207 -6.037665e-07 2.460297e-03 6.372475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1069 1072 NH2_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.954155e-06 ; 0.346101 -2.954155e-06 5.391862e-03 8.422125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1073 -NH2_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.734101e-06 ; 0.331072 -1.734101e-06 5.406700e-04 5.005825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1075 -NH2_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.898412e-06 ; 0.333579 -1.898412e-06 5.905150e-04 3.209897e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1076 -NH2_Lyso_137 C_Lyso_138 1 0.000000e+00 2.961769e-06 ; 0.346175 -2.961769e-06 7.085000e-06 3.881312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1084 -NH2_Lyso_137 N_Lyso_140 1 0.000000e+00 1.048870e-06 ; 0.317488 -1.048870e-06 3.937025e-04 2.625450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1069 1098 +NH2_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.686960e-06 ; 0.330313 -1.686960e-06 0.000000e+00 3.129770e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1076 +NH2_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.309105e-06 ; 0.323406 -1.309105e-06 0.000000e+00 3.602855e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1069 1078 +NH2_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.601150e-06 ; 0.328879 -1.601150e-06 0.000000e+00 2.156972e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1079 +NH2_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.584636e-06 ; 0.328595 -1.584636e-06 0.000000e+00 2.007857e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1080 +NH2_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.616039e-06 ; 0.329133 -1.616039e-06 0.000000e+00 2.300890e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1081 +NH2_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.667124e-06 ; 0.329987 -1.667124e-06 0.000000e+00 2.871705e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1082 +NH2_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.601652e-06 ; 0.328887 -1.601652e-06 0.000000e+00 2.161677e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1083 +NH2_Lyso_137 O_Lyso_138 1 0.000000e+00 5.777867e-07 ; 0.302098 -5.777867e-07 0.000000e+00 5.469160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1085 +NH2_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.115773e-06 ; 0.347641 -3.115773e-06 0.000000e+00 7.258502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1087 +NH2_Lyso_137 CB_Lyso_139 1 0.000000e+00 3.753346e-06 ; 0.353076 -3.753346e-06 0.000000e+00 1.278800e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1069 1088 +NH2_Lyso_137 CG_Lyso_139 1 0.000000e+00 6.552230e-07 ; 0.305281 -6.552230e-07 0.000000e+00 6.084943e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1089 +NH2_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1090 +NH2_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1091 +NH2_Lyso_137 CE1_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1092 +NH2_Lyso_137 CE2_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1093 +NH2_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.221855e-06 ; 0.321552 -1.221855e-06 0.000000e+00 8.335077e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1094 +NH2_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.525528e-06 ; 0.327556 -1.525528e-06 0.000000e+00 9.593592e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1069 1095 +NH2_Lyso_137 O_Lyso_139 1 0.000000e+00 5.267140e-07 ; 0.299777 -5.267140e-07 0.000000e+00 2.726190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1097 NH2_Lyso_137 CA_Lyso_140 1 1.976915e-03 8.781536e-06 ; 0.405444 1.112617e-01 3.876144e-02 4.556055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1099 NH2_Lyso_137 CB_Lyso_140 1 7.059692e-04 9.027579e-07 ; 0.329456 1.380194e-01 6.497654e-02 4.563857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1069 1100 NH2_Lyso_137 CG_Lyso_140 1 3.999651e-04 4.252521e-07 ; 0.319475 9.404541e-02 3.256636e-02 5.331315e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1101 @@ -55114,12 +63011,26 @@ NH2_Lyso_137 CG_Lyso_141 1 1.298874e-03 1.642935e-06 ; 0.328858 2.567167e- NH2_Lyso_137 CD_Lyso_141 1 9.426464e-04 8.603011e-07 ; 0.311447 2.582184e-01 4.387844e-01 3.050192e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1110 NH2_Lyso_137 OE1_Lyso_141 1 2.554774e-04 7.888510e-08 ; 0.259980 2.068474e-01 1.357600e-01 2.536027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1111 NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e-01 2.303394e-01 3.773402e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1069 1112 +NH2_Lyso_137 CG2_Lyso_142 1 0.000000e+00 2.796362e-06 ; 0.344521 -2.796362e-06 0.000000e+00 1.636752e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1069 1119 C_Lyso_137 CG_Lyso_138 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.306956e-01 9.476916e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1075 + C_Lyso_137 CD1_Lyso_138 1 0.000000e+00 5.463682e-06 ; 0.364298 -5.463682e-06 0.000000e+00 6.686214e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1076 + C_Lyso_137 CD2_Lyso_138 1 0.000000e+00 2.706649e-06 ; 0.343586 -2.706649e-06 0.000000e+00 3.099805e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1077 + C_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.496458e-06 ; 0.327031 -1.496458e-06 0.000000e+00 1.107814e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1070 1078 + C_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.574751e-06 ; 0.328424 -1.574751e-06 0.000000e+00 4.584688e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1079 + C_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.718698e-06 ; 0.343714 -2.718698e-06 0.000000e+00 1.505201e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1080 + C_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 9.045698e-07 ; 0.313596 -9.045698e-07 0.000000e+00 8.805562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1082 C_Lyso_137 O_Lyso_138 1 0.000000e+00 4.328075e-06 ; 0.357293 -4.328075e-06 1.000000e+00 8.984445e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1070 1085 C_Lyso_137 N_Lyso_139 1 0.000000e+00 8.458982e-07 ; 0.311848 -8.458982e-07 9.999944e-01 9.451022e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1070 1086 C_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.514377e-06 ; 0.351146 -3.514377e-06 1.000000e+00 7.491652e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1070 1087 C_Lyso_137 CB_Lyso_139 1 2.608899e-03 2.325049e-05 ; 0.455333 7.318510e-02 7.289986e-01 1.782875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1070 1088 + C_Lyso_137 CG_Lyso_139 1 0.000000e+00 1.382269e-06 ; 0.324875 -1.382269e-06 0.000000e+00 2.877146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1089 + C_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.949119e-06 ; 0.334313 -1.949119e-06 0.000000e+00 6.389931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1090 + C_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.949119e-06 ; 0.334313 -1.949119e-06 0.000000e+00 6.389931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1091 + C_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.638829e-06 ; 0.329517 -1.638829e-06 0.000000e+00 3.900159e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1092 + C_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.638829e-06 ; 0.329517 -1.638829e-06 0.000000e+00 3.900159e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1093 + C_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.177296e-06 ; 0.320558 -1.177296e-06 0.000000e+00 1.479604e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1094 C_Lyso_137 C_Lyso_139 1 3.453954e-03 1.596684e-05 ; 0.408147 1.867902e-01 9.935305e-01 2.730112e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1096 + C_Lyso_137 O_Lyso_139 1 0.000000e+00 4.556332e-07 ; 0.296177 -4.556332e-07 0.000000e+00 2.307090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1070 1097 C_Lyso_137 N_Lyso_140 1 1.681562e-03 2.363316e-06 ; 0.334684 2.991188e-01 9.999899e-01 3.164232e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1070 1098 C_Lyso_137 CA_Lyso_140 1 4.592807e-03 1.929697e-05 ; 0.401700 2.732796e-01 9.996652e-01 5.200733e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1070 1099 C_Lyso_137 CB_Lyso_140 1 3.869376e-03 1.379280e-05 ; 0.390843 2.713748e-01 9.659048e-01 5.212700e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1070 1100 @@ -55136,11 +63047,25 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- C_Lyso_137 NE2_Lyso_141 1 9.871702e-04 1.090953e-06 ; 0.321540 2.233151e-01 1.058930e-01 6.509800e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1070 1112 O_Lyso_137 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1071 O_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999845e-01 9.999445e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1071 1074 + O_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.165318e-06 ; 0.337256 -2.165318e-06 0.000000e+00 3.907640e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1075 + O_Lyso_137 CD1_Lyso_138 1 0.000000e+00 3.918912e-06 ; 0.354348 -3.918912e-06 0.000000e+00 2.916402e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1076 + O_Lyso_137 CD2_Lyso_138 1 0.000000e+00 1.067196e-06 ; 0.317946 -1.067196e-06 0.000000e+00 8.129395e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1077 + O_Lyso_137 NE1_Lyso_138 1 0.000000e+00 5.313812e-07 ; 0.299997 -5.313812e-07 0.000000e+00 4.058561e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1071 1078 + O_Lyso_137 CE2_Lyso_138 1 0.000000e+00 5.112696e-07 ; 0.299034 -5.112696e-07 0.000000e+00 2.037197e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1079 + O_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.310748e-06 ; 0.339088 -2.310748e-06 0.000000e+00 7.155712e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1080 + O_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 3.230227e-07 ; 0.287808 -3.230227e-07 0.000000e+00 7.859110e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1082 O_Lyso_137 C_Lyso_138 1 0.000000e+00 3.565591e-07 ; 0.290187 -3.565591e-07 1.000000e+00 9.799664e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1084 O_Lyso_137 O_Lyso_138 1 0.000000e+00 2.180943e-06 ; 0.337458 -2.180943e-06 1.000000e+00 8.661124e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1071 1085 O_Lyso_137 N_Lyso_139 1 0.000000e+00 9.945072e-07 ; 0.316083 -9.945072e-07 9.998380e-01 5.969067e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1086 O_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.521414e-06 ; 0.341563 -2.521414e-06 9.995527e-01 4.493835e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1071 1087 O_Lyso_137 CB_Lyso_139 1 0.000000e+00 2.119300e-05 ; 0.407865 -2.119300e-05 7.764904e-02 1.726087e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1071 1088 + O_Lyso_137 CG_Lyso_139 1 0.000000e+00 7.831688e-07 ; 0.309852 -7.831688e-07 0.000000e+00 7.807006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1089 + O_Lyso_137 CD1_Lyso_139 1 0.000000e+00 2.001217e-06 ; 0.335049 -2.001217e-06 0.000000e+00 9.580862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1090 + O_Lyso_137 CD2_Lyso_139 1 0.000000e+00 2.001217e-06 ; 0.335049 -2.001217e-06 0.000000e+00 9.580862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1091 + O_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.449346e-06 ; 0.326160 -1.449346e-06 0.000000e+00 7.704530e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1092 + O_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.449346e-06 ; 0.326160 -1.449346e-06 0.000000e+00 7.704530e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1093 + O_Lyso_137 CZ_Lyso_139 1 0.000000e+00 9.851843e-07 ; 0.315835 -9.851843e-07 0.000000e+00 5.073511e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1094 + O_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.221339e-07 ; 0.278966 -2.221339e-07 0.000000e+00 7.360387e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1071 1095 O_Lyso_137 C_Lyso_139 1 1.473049e-03 2.713746e-06 ; 0.350127 1.998966e-01 9.904191e-01 2.114893e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1096 O_Lyso_137 O_Lyso_139 1 2.338997e-03 1.549767e-05 ; 0.433384 8.825370e-02 4.152488e-01 7.599319e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1071 1097 O_Lyso_137 N_Lyso_140 1 3.298106e-04 1.030409e-07 ; 0.260490 2.639122e-01 9.999973e-01 6.230055e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1098 @@ -55160,7 +63085,6 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- O_Lyso_137 NE2_Lyso_141 1 3.463242e-04 1.410610e-07 ; 0.272262 2.125684e-01 8.611080e-02 1.141172e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1071 1112 O_Lyso_137 C_Lyso_141 1 1.437491e-03 5.634866e-06 ; 0.397082 9.167834e-02 8.409745e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1113 O_Lyso_137 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1114 - O_Lyso_137 N_Lyso_142 1 0.000000e+00 5.650681e-07 ; 0.301538 -5.650681e-07 4.514775e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1115 O_Lyso_137 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1121 O_Lyso_137 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1128 O_Lyso_137 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1133 @@ -55188,13 +63112,23 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- O_Lyso_137 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1071 1284 N_Lyso_138 CD1_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.338610e-01 9.231031e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1076 N_Lyso_138 CD2_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.832386e-01 7.054513e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1077 + N_Lyso_138 NE1_Lyso_138 1 0.000000e+00 1.080041e-06 ; 0.318263 -1.080041e-06 0.000000e+00 3.677914e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1072 1078 + N_Lyso_138 CE2_Lyso_138 1 0.000000e+00 1.258300e-06 ; 0.322341 -1.258300e-06 0.000000e+00 1.940570e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1079 N_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.346170e-03 3.058847e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1080 + N_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 8.107661e-07 ; 0.310748 -8.107661e-07 0.000000e+00 3.019579e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1082 N_Lyso_138 CA_Lyso_139 1 0.000000e+00 4.700785e-06 ; 0.359761 -4.700785e-06 9.999905e-01 9.999361e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1087 N_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.818625e-06 ; 0.366214 -5.818625e-06 4.885631e-01 2.372912e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1088 + N_Lyso_138 CG_Lyso_139 1 0.000000e+00 6.710898e-07 ; 0.305890 -6.710898e-07 0.000000e+00 1.757938e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1089 + N_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.048544e-06 ; 0.317479 -1.048544e-06 0.000000e+00 3.606737e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1090 + N_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.048544e-06 ; 0.317479 -1.048544e-06 0.000000e+00 3.606737e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1091 + N_Lyso_138 CE1_Lyso_139 1 0.000000e+00 5.435483e-07 ; 0.300564 -5.435483e-07 0.000000e+00 7.572635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1092 + N_Lyso_138 CE2_Lyso_139 1 0.000000e+00 5.435483e-07 ; 0.300564 -5.435483e-07 0.000000e+00 7.572635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1093 N_Lyso_138 C_Lyso_139 1 1.515383e-03 7.801695e-06 ; 0.415538 7.358613e-02 1.831069e-01 4.443728e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1096 + N_Lyso_138 O_Lyso_139 1 0.000000e+00 2.453375e-07 ; 0.281285 -2.453375e-07 0.000000e+00 1.862228e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1072 1097 N_Lyso_138 N_Lyso_140 1 3.298989e-03 1.042764e-05 ; 0.383090 2.609252e-01 7.556590e-01 4.986337e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1072 1098 N_Lyso_138 CA_Lyso_140 1 1.134585e-02 1.181568e-04 ; 0.467308 2.723675e-01 5.485374e-01 2.904282e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1099 N_Lyso_138 CB_Lyso_140 1 4.212720e-03 3.261129e-05 ; 0.444769 1.360496e-01 2.151746e-02 1.569742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1100 + N_Lyso_138 OD1_Lyso_140 1 0.000000e+00 4.935392e-07 ; 0.298156 -4.935392e-07 0.000000e+00 1.734410e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1072 1102 N_Lyso_138 N_Lyso_141 1 3.244154e-03 1.229634e-05 ; 0.394862 2.139770e-01 8.847679e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1072 1106 N_Lyso_138 CA_Lyso_141 1 1.220307e-02 1.226070e-04 ; 0.464524 3.036429e-01 4.967806e-01 1.773750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1107 N_Lyso_138 CB_Lyso_141 1 5.490455e-03 2.300380e-05 ; 0.401512 3.276099e-01 7.878736e-01 4.961000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1108 @@ -55207,18 +63141,24 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CA_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.415205e-05 ; 0.424409 -3.415205e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1080 CA_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 1.587020e-04 ; 0.482372 -1.587020e-04 7.850937e-03 1.230160e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1081 CA_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.702227e-05 ; 0.416208 -2.702227e-05 4.900122e-01 4.108330e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1082 + CA_Lyso_138 CH2_Lyso_138 1 0.000000e+00 5.727811e-06 ; 0.365734 -5.727811e-06 0.000000e+00 1.900376e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1083 CA_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.260932e-05 ; 0.439969 -5.260932e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1088 - CA_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.328008e-05 ; 0.411070 -2.328008e-05 1.630750e-05 6.101054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1089 - CA_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.045625e-05 ; 0.406664 -2.045625e-05 1.060250e-04 3.695250e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1090 - CA_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.045625e-05 ; 0.406664 -2.045625e-05 1.060250e-04 3.695250e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1091 + CA_Lyso_138 CG_Lyso_139 1 0.000000e+00 1.433999e-05 ; 0.394802 -1.433999e-05 1.630750e-05 6.101054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1089 + CA_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.501942e-05 ; 0.396328 -1.501942e-05 0.000000e+00 3.664058e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1090 + CA_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.501942e-05 ; 0.396328 -1.501942e-05 0.000000e+00 3.664058e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1091 + CA_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.020229e-05 ; 0.383759 -1.020229e-05 0.000000e+00 1.284536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1092 + CA_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.020229e-05 ; 0.383759 -1.020229e-05 0.000000e+00 1.284536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1093 + CA_Lyso_138 CZ_Lyso_139 1 0.000000e+00 6.628751e-06 ; 0.370214 -6.628751e-06 0.000000e+00 2.515192e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1094 CA_Lyso_138 C_Lyso_139 1 0.000000e+00 1.015394e-05 ; 0.383607 -1.015394e-05 9.999897e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1096 CA_Lyso_138 O_Lyso_139 1 0.000000e+00 7.978237e-05 ; 0.455504 -7.978237e-05 1.553603e-02 6.884892e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1097 CA_Lyso_138 N_Lyso_140 1 0.000000e+00 2.879953e-06 ; 0.345368 -2.879953e-06 9.999966e-01 4.393731e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1073 1098 CA_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.017663e-05 ; 0.406198 -2.017663e-05 1.000000e+00 4.149870e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1099 CA_Lyso_138 CB_Lyso_140 1 6.428353e-03 1.354241e-04 ; 0.525532 7.628577e-02 4.723860e-01 1.088376e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1100 - CA_Lyso_138 CG_Lyso_140 1 0.000000e+00 8.103778e-06 ; 0.376464 -8.103778e-06 1.039222e-03 3.425717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1101 + CA_Lyso_138 CG_Lyso_140 1 0.000000e+00 7.451862e-06 ; 0.373843 -7.451862e-06 1.039222e-03 3.425717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1101 + CA_Lyso_138 OD1_Lyso_140 1 0.000000e+00 4.921060e-06 ; 0.361137 -4.921060e-06 0.000000e+00 3.530280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1102 CA_Lyso_138 ND2_Lyso_140 1 0.000000e+00 7.626906e-06 ; 0.374567 -7.626906e-06 5.418205e-03 5.240943e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1073 1103 CA_Lyso_138 C_Lyso_140 1 9.209518e-03 1.101452e-04 ; 0.478213 1.925078e-01 9.095244e-01 2.238886e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1104 + CA_Lyso_138 O_Lyso_140 1 0.000000e+00 2.760402e-06 ; 0.344150 -2.760402e-06 0.000000e+00 3.120075e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1105 CA_Lyso_138 N_Lyso_141 1 4.802163e-03 1.695645e-05 ; 0.390226 3.400000e-01 1.000000e+00 1.336995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1073 1106 CA_Lyso_138 CA_Lyso_141 1 6.928681e-03 4.811086e-05 ; 0.436783 2.494583e-01 9.999913e-01 8.227727e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1107 CA_Lyso_138 CB_Lyso_141 1 2.531241e-03 6.153346e-06 ; 0.366688 2.603128e-01 1.000000e+00 6.676870e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1108 @@ -55233,8 +63173,6 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CA_Lyso_138 OG1_Lyso_142 1 6.284488e-03 3.096467e-05 ; 0.412508 3.188697e-01 6.659085e-01 2.256725e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1073 1118 CA_Lyso_138 CG2_Lyso_142 1 9.447433e-03 1.954917e-04 ; 0.523965 1.141404e-01 1.373338e-02 1.527247e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1073 1119 CA_Lyso_138 C_Lyso_142 1 5.309940e-03 8.137960e-05 ; 0.498392 8.661713e-02 7.629330e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1120 - CA_Lyso_138 O_Lyso_142 1 0.000000e+00 6.673772e-06 ; 0.370423 -6.673772e-06 2.719750e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1121 - CA_Lyso_138 CA_Lyso_143 1 0.000000e+00 1.010385e-04 ; 0.464559 -1.010385e-04 4.175500e-05 1.021750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1123 CA_Lyso_138 CA_Lyso_146 1 2.686767e-02 9.065540e-04 ; 0.568452 1.990703e-01 6.641318e-02 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1149 CA_Lyso_138 CB_Lyso_146 1 1.878872e-02 2.653660e-04 ; 0.491652 3.325745e-01 8.668520e-01 7.171500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1073 1150 CB_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 8.845588e-06 ; 0.379222 -8.845588e-06 9.988726e-01 9.995764e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1081 @@ -55242,17 +63180,32 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CB_Lyso_138 CH2_Lyso_138 1 0.000000e+00 5.050231e-05 ; 0.438473 -5.050231e-05 1.070064e-01 5.722038e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1083 CB_Lyso_138 CA_Lyso_139 1 0.000000e+00 2.599433e-05 ; 0.414865 -2.599433e-05 1.000000e+00 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1087 CB_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.657705e-05 ; 0.399600 -1.657705e-05 9.851868e-01 5.533276e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1088 + CB_Lyso_138 CG_Lyso_139 1 0.000000e+00 4.588438e-06 ; 0.359037 -4.588438e-06 0.000000e+00 6.706585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1089 + CB_Lyso_138 CD1_Lyso_139 1 0.000000e+00 6.838096e-06 ; 0.371174 -6.838096e-06 0.000000e+00 5.806134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1090 + CB_Lyso_138 CD2_Lyso_139 1 0.000000e+00 6.838096e-06 ; 0.371174 -6.838096e-06 0.000000e+00 5.806134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1091 + CB_Lyso_138 CE1_Lyso_139 1 0.000000e+00 4.674496e-06 ; 0.359593 -4.674496e-06 0.000000e+00 2.820456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1092 + CB_Lyso_138 CE2_Lyso_139 1 0.000000e+00 4.674496e-06 ; 0.359593 -4.674496e-06 0.000000e+00 2.820456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1093 + CB_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.987563e-06 ; 0.346425 -2.987563e-06 0.000000e+00 1.280281e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1094 CB_Lyso_138 C_Lyso_139 1 0.000000e+00 9.389907e-05 ; 0.461730 -9.389907e-05 2.836419e-02 5.526380e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1096 - CB_Lyso_138 N_Lyso_141 1 0.000000e+00 5.792331e-06 ; 0.366076 -5.792331e-06 5.882250e-05 2.542527e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1106 + CB_Lyso_138 O_Lyso_139 1 0.000000e+00 1.943864e-06 ; 0.334238 -1.943864e-06 0.000000e+00 2.315147e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1097 + CB_Lyso_138 N_Lyso_140 1 0.000000e+00 3.129759e-06 ; 0.347770 -3.129759e-06 0.000000e+00 9.259157e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1098 + CB_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.620291e-05 ; 0.415141 -2.620291e-05 0.000000e+00 1.227267e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1099 + CB_Lyso_138 CB_Lyso_140 1 0.000000e+00 1.178333e-05 ; 0.388394 -1.178333e-05 0.000000e+00 6.221544e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1100 + CB_Lyso_138 CG_Lyso_140 1 0.000000e+00 4.155209e-06 ; 0.356081 -4.155209e-06 0.000000e+00 2.980102e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1101 + CB_Lyso_138 OD1_Lyso_140 1 0.000000e+00 3.612539e-06 ; 0.351953 -3.612539e-06 0.000000e+00 2.968402e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1102 + CB_Lyso_138 ND2_Lyso_140 1 0.000000e+00 9.341613e-06 ; 0.380950 -9.341613e-06 0.000000e+00 4.124248e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1074 1103 + CB_Lyso_138 C_Lyso_140 1 0.000000e+00 3.621738e-06 ; 0.352027 -3.621738e-06 0.000000e+00 2.541522e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1104 + CB_Lyso_138 O_Lyso_140 1 0.000000e+00 2.791089e-06 ; 0.344467 -2.791089e-06 0.000000e+00 3.496222e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1105 + CB_Lyso_138 N_Lyso_141 1 0.000000e+00 3.995172e-06 ; 0.354918 -3.995172e-06 5.882250e-05 2.542527e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1106 CB_Lyso_138 CA_Lyso_141 1 1.197232e-02 2.545088e-04 ; 0.526325 1.407970e-01 1.996653e-01 1.329431e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1107 CB_Lyso_138 CB_Lyso_141 1 7.855447e-03 7.585930e-05 ; 0.461466 2.033635e-01 4.560598e-01 9.110005e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1108 CB_Lyso_138 CG_Lyso_141 1 5.032889e-03 5.180921e-05 ; 0.466407 1.222272e-01 1.064400e-01 1.013108e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1109 CB_Lyso_138 CD_Lyso_141 1 3.569835e-03 2.221875e-05 ; 0.428889 1.433893e-01 7.666797e-02 4.856392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1110 CB_Lyso_138 OE1_Lyso_141 1 1.304084e-03 2.270470e-06 ; 0.346845 1.872557e-01 1.309210e-01 3.565482e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1111 CB_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.800959e-05 ; 0.417454 -2.800959e-05 2.252932e-02 6.030827e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1074 1112 - CB_Lyso_138 N_Lyso_142 1 0.000000e+00 7.012517e-06 ; 0.371954 -7.012517e-06 3.800000e-06 3.405250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1115 CB_Lyso_138 CB_Lyso_142 1 1.616452e-02 3.730094e-04 ; 0.533572 1.751242e-01 6.837688e-02 2.351805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1117 CB_Lyso_138 OG1_Lyso_142 1 5.780850e-03 3.360010e-05 ; 0.424025 2.486467e-01 1.724103e-01 8.588250e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1074 1118 + CB_Lyso_138 CG2_Lyso_142 1 0.000000e+00 1.272790e-05 ; 0.390898 -1.272790e-05 0.000000e+00 2.861575e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1074 1119 CB_Lyso_138 CA_Lyso_146 1 1.362293e-02 3.180182e-04 ; 0.534602 1.458912e-01 2.386921e-02 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1149 CB_Lyso_138 CB_Lyso_146 1 1.406349e-02 1.656427e-04 ; 0.476994 2.985067e-01 4.500302e-01 3.329250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1074 1150 CG_Lyso_138 CH2_Lyso_138 1 0.000000e+00 4.084614e-06 ; 0.355573 -4.084614e-06 9.999982e-01 1.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1083 @@ -55260,12 +63213,26 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CG_Lyso_138 N_Lyso_139 1 0.000000e+00 1.396599e-06 ; 0.325154 -1.396599e-06 1.000000e+00 8.207186e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1075 1086 CG_Lyso_138 CA_Lyso_139 1 0.000000e+00 8.151720e-06 ; 0.376650 -8.151720e-06 1.000000e+00 4.417716e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1087 CG_Lyso_138 CB_Lyso_139 1 3.108208e-03 3.165968e-05 ; 0.465585 7.628755e-02 1.691118e-01 3.896198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1088 - CG_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.447490e-05 ; 0.395110 -1.447490e-05 7.060525e-04 1.106757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1107 + CG_Lyso_138 CG_Lyso_139 1 0.000000e+00 3.003228e-06 ; 0.346576 -3.003228e-06 0.000000e+00 3.991147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1089 + CG_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.080939e-06 ; 0.318285 -1.080939e-06 0.000000e+00 8.659893e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1090 + CG_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.080939e-06 ; 0.318285 -1.080939e-06 0.000000e+00 8.659893e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1091 + CG_Lyso_138 CE1_Lyso_139 1 0.000000e+00 3.031568e-06 ; 0.346848 -3.031568e-06 0.000000e+00 4.286330e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1092 + CG_Lyso_138 CE2_Lyso_139 1 0.000000e+00 3.031568e-06 ; 0.346848 -3.031568e-06 0.000000e+00 4.286330e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1093 + CG_Lyso_138 C_Lyso_139 1 0.000000e+00 1.925364e-06 ; 0.333971 -1.925364e-06 0.000000e+00 1.039560e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1096 + CG_Lyso_138 O_Lyso_139 1 0.000000e+00 7.861486e-07 ; 0.309950 -7.861486e-07 0.000000e+00 8.832902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1097 + CG_Lyso_138 N_Lyso_140 1 0.000000e+00 4.926755e-07 ; 0.298112 -4.926755e-07 0.000000e+00 6.623412e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1075 1098 + CG_Lyso_138 CA_Lyso_140 1 0.000000e+00 5.732058e-06 ; 0.365757 -5.732058e-06 0.000000e+00 1.548952e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1099 + CG_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.849140e-06 ; 0.345059 -2.849140e-06 0.000000e+00 1.331798e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1100 + CG_Lyso_138 CG_Lyso_140 1 0.000000e+00 2.883441e-06 ; 0.345403 -2.883441e-06 0.000000e+00 2.952012e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1101 + CG_Lyso_138 OD1_Lyso_140 1 0.000000e+00 3.942826e-07 ; 0.292629 -3.942826e-07 0.000000e+00 8.227210e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1102 + CG_Lyso_138 ND2_Lyso_140 1 0.000000e+00 1.258611e-06 ; 0.322347 -1.258611e-06 0.000000e+00 1.034117e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1075 1103 + CG_Lyso_138 O_Lyso_140 1 0.000000e+00 9.965433e-07 ; 0.316137 -9.965433e-07 0.000000e+00 5.512842e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1105 CG_Lyso_138 CB_Lyso_141 1 5.610205e-03 4.927119e-05 ; 0.454223 1.596998e-01 3.593718e-02 1.663172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1108 CG_Lyso_138 CG_Lyso_141 1 0.000000e+00 9.109127e-05 ; 0.460564 -9.109127e-05 6.735767e-03 2.495605e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1109 CG_Lyso_138 OE1_Lyso_141 1 9.574328e-04 2.319181e-06 ; 0.366469 9.881479e-02 1.130300e-02 1.688112e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1111 CG_Lyso_138 CB_Lyso_142 1 1.441314e-02 1.990107e-04 ; 0.489801 2.609641e-01 2.185242e-01 7.739525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1117 CG_Lyso_138 OG1_Lyso_142 1 3.526509e-03 1.007421e-05 ; 0.376684 3.086163e-01 5.466729e-01 3.262825e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1075 1118 + CG_Lyso_138 CG2_Lyso_142 1 0.000000e+00 4.817954e-06 ; 0.360500 -4.817954e-06 0.000000e+00 1.636225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1075 1119 CG_Lyso_138 CA_Lyso_146 1 1.410461e-02 1.551649e-04 ; 0.471598 3.205299e-01 6.875260e-01 4.288750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1149 CG_Lyso_138 CB_Lyso_146 1 5.632737e-03 2.360842e-05 ; 0.401536 3.359790e-01 9.255427e-01 5.002750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1075 1150 CD1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 3.417781e-06 ; 0.350331 -3.417781e-06 1.000000e+00 9.999878e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1082 @@ -55274,6 +63241,23 @@ CD1_Lyso_138 C_Lyso_138 1 0.000000e+00 4.599990e-06 ; 0.359112 -4.599990e- CD1_Lyso_138 O_Lyso_138 1 0.000000e+00 5.868390e-06 ; 0.366474 -5.868390e-06 9.998221e-01 2.993251e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1085 CD1_Lyso_138 N_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.728762e-01 4.139486e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1076 1086 CD1_Lyso_138 CA_Lyso_139 1 0.000000e+00 1.098557e-04 ; 0.467809 -1.098557e-04 6.373846e-01 3.352870e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1087 +CD1_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.649983e-06 ; 0.365318 -5.649983e-06 0.000000e+00 7.086197e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1088 +CD1_Lyso_138 CG_Lyso_139 1 0.000000e+00 1.655559e-06 ; 0.329796 -1.655559e-06 0.000000e+00 1.367491e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1089 +CD1_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.560513e-06 ; 0.342001 -2.560513e-06 0.000000e+00 1.676174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1090 +CD1_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.560513e-06 ; 0.342001 -2.560513e-06 0.000000e+00 1.676174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1091 +CD1_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.853220e-06 ; 0.345100 -2.853220e-06 0.000000e+00 9.750690e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1092 +CD1_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.853220e-06 ; 0.345100 -2.853220e-06 0.000000e+00 9.750690e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1093 +CD1_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.550628e-06 ; 0.341891 -2.550628e-06 0.000000e+00 6.065127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1094 +CD1_Lyso_138 C_Lyso_139 1 0.000000e+00 2.670563e-06 ; 0.343202 -2.670563e-06 0.000000e+00 1.428391e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1096 +CD1_Lyso_138 O_Lyso_139 1 0.000000e+00 3.210328e-06 ; 0.348508 -3.210328e-06 0.000000e+00 1.199438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1097 +CD1_Lyso_138 N_Lyso_140 1 0.000000e+00 2.367421e-06 ; 0.339774 -2.367421e-06 0.000000e+00 3.072980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1076 1098 +CD1_Lyso_138 CA_Lyso_140 1 0.000000e+00 1.037752e-05 ; 0.384304 -1.037752e-05 0.000000e+00 6.160497e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1099 +CD1_Lyso_138 CB_Lyso_140 1 0.000000e+00 7.912484e-06 ; 0.375716 -7.912484e-06 0.000000e+00 3.404275e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1100 +CD1_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.723218e-06 ; 0.330899 -1.723218e-06 0.000000e+00 1.804681e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1101 +CD1_Lyso_138 OD1_Lyso_140 1 0.000000e+00 2.879768e-06 ; 0.345366 -2.879768e-06 0.000000e+00 1.857342e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1102 +CD1_Lyso_138 ND2_Lyso_140 1 0.000000e+00 3.908806e-06 ; 0.354272 -3.908806e-06 0.000000e+00 2.285581e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1076 1103 +CD1_Lyso_138 C_Lyso_140 1 0.000000e+00 1.090909e-06 ; 0.318529 -1.090909e-06 0.000000e+00 7.153182e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1104 +CD1_Lyso_138 O_Lyso_140 1 0.000000e+00 2.389526e-06 ; 0.340037 -2.389526e-06 0.000000e+00 1.158070e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1105 CD1_Lyso_138 CB_Lyso_141 1 4.934665e-03 3.812153e-05 ; 0.444616 1.596927e-01 7.924029e-02 3.667742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1108 CD1_Lyso_138 CG_Lyso_141 1 0.000000e+00 1.714807e-05 ; 0.400729 -1.714807e-05 1.856148e-02 5.611080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1109 CD1_Lyso_138 CD_Lyso_141 1 6.774823e-04 1.545673e-06 ; 0.362830 7.423663e-02 1.449213e-02 3.473272e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1110 @@ -55284,11 +63268,7 @@ CD1_Lyso_138 CA_Lyso_142 1 1.449471e-02 1.887094e-04 ; 0.485025 2.783335e- CD1_Lyso_138 CB_Lyso_142 1 9.255940e-03 6.683560e-05 ; 0.439641 3.204595e-01 8.718905e-01 1.829745e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1117 CD1_Lyso_138 OG1_Lyso_142 1 9.773235e-04 7.098246e-07 ; 0.299814 3.364075e-01 9.332055e-01 7.918450e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1076 1118 CD1_Lyso_138 CG2_Lyso_142 1 5.484127e-03 4.725910e-05 ; 0.452789 1.590998e-01 5.206436e-02 2.437520e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1076 1119 -CD1_Lyso_138 C_Lyso_142 1 0.000000e+00 3.296579e-06 ; 0.349279 -3.296579e-06 2.485425e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1120 -CD1_Lyso_138 O_Lyso_142 1 0.000000e+00 8.296749e-07 ; 0.311345 -8.296749e-07 1.410075e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1121 -CD1_Lyso_138 CB_Lyso_145 1 0.000000e+00 7.405907e-06 ; 0.373650 -7.405907e-06 4.761700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1139 CD1_Lyso_138 CG_Lyso_145 1 3.277911e-03 3.174588e-05 ; 0.461688 8.461492e-02 7.340980e-03 2.496750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1140 -CD1_Lyso_138 CD_Lyso_145 1 0.000000e+00 7.344255e-06 ; 0.373390 -7.344255e-06 5.074800e-04 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1141 CD1_Lyso_138 CA_Lyso_146 1 1.324020e-02 1.389766e-04 ; 0.467923 3.153459e-01 6.222525e-01 4.982000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1149 CD1_Lyso_138 CB_Lyso_146 1 6.409859e-03 3.174646e-05 ; 0.412865 3.235503e-01 7.286685e-01 5.145750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1076 1150 CD2_Lyso_138 C_Lyso_138 1 0.000000e+00 6.250817e-07 ; 0.304085 -6.250817e-07 1.000000e+00 7.135606e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1084 @@ -55296,24 +63276,58 @@ CD2_Lyso_138 O_Lyso_138 1 5.265092e-04 8.146960e-07 ; 0.340093 8.506605e- CD2_Lyso_138 N_Lyso_139 1 3.946895e-04 4.696251e-07 ; 0.325524 8.292776e-02 1.000000e+00 2.027566e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1086 CD2_Lyso_138 CA_Lyso_139 1 1.481354e-03 5.995351e-06 ; 0.399202 9.150466e-02 9.999668e-01 1.719031e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1087 CD2_Lyso_138 CB_Lyso_139 1 6.029906e-03 4.508367e-05 ; 0.442199 2.016239e-01 7.013048e-01 1.448578e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1088 -CD2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 5.156859e-05 ; 0.439237 -5.156859e-05 9.719655e-03 4.985112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1090 -CD2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 5.156859e-05 ; 0.439237 -5.156859e-05 9.719655e-03 4.985112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1091 +CD2_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.686508e-06 ; 0.343373 -2.686508e-06 0.000000e+00 1.797977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1089 +CD2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.064644e-06 ; 0.347162 -3.064644e-06 0.000000e+00 4.658562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1090 +CD2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.064644e-06 ; 0.347162 -3.064644e-06 0.000000e+00 4.658562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1091 +CD2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.996786e-06 ; 0.346514 -2.996786e-06 0.000000e+00 3.926927e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1092 +CD2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.996786e-06 ; 0.346514 -2.996786e-06 0.000000e+00 3.926927e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1093 +CD2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.700042e-06 ; 0.343516 -2.700042e-06 0.000000e+00 1.860300e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1094 +CD2_Lyso_138 C_Lyso_139 1 0.000000e+00 1.609814e-06 ; 0.329027 -1.609814e-06 0.000000e+00 4.227835e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1096 +CD2_Lyso_138 O_Lyso_139 1 0.000000e+00 1.024675e-06 ; 0.316871 -1.024675e-06 0.000000e+00 5.596033e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1097 +CD2_Lyso_138 N_Lyso_140 1 0.000000e+00 1.665491e-06 ; 0.329960 -1.665491e-06 0.000000e+00 2.851440e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1098 +CD2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.093929e-06 ; 0.367628 -6.093929e-06 0.000000e+00 1.750868e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1099 +CD2_Lyso_138 CB_Lyso_140 1 0.000000e+00 3.451658e-06 ; 0.350619 -3.451658e-06 0.000000e+00 1.477963e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1100 +CD2_Lyso_138 CG_Lyso_140 1 0.000000e+00 3.082710e-06 ; 0.347332 -3.082710e-06 0.000000e+00 4.875350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1101 +CD2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 8.509624e-07 ; 0.312003 -8.509624e-07 0.000000e+00 8.912985e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1102 +CD2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 1.378302e-06 ; 0.324797 -1.378302e-06 0.000000e+00 1.177120e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1077 1103 +CD2_Lyso_138 O_Lyso_140 1 0.000000e+00 9.618662e-07 ; 0.315205 -9.618662e-07 0.000000e+00 4.190110e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1105 +CD2_Lyso_138 CG_Lyso_141 1 0.000000e+00 6.674557e-06 ; 0.370426 -6.674557e-06 0.000000e+00 2.048417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1109 +CD2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 8.512623e-07 ; 0.312012 -8.512623e-07 0.000000e+00 1.746590e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1111 +CD2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.859177e-06 ; 0.345160 -2.859177e-06 0.000000e+00 2.786382e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1077 1112 CD2_Lyso_138 OG1_Lyso_142 1 2.641260e-03 1.131358e-05 ; 0.402994 1.541567e-01 2.798420e-02 5.488675e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1077 1118 +CD2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 4.828771e-06 ; 0.360567 -4.828771e-06 0.000000e+00 1.660912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1119 CD2_Lyso_138 N_Lyso_146 1 2.416186e-03 1.223559e-05 ; 0.414396 1.192822e-01 1.430434e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1148 CD2_Lyso_138 CA_Lyso_146 1 5.043655e-03 1.870843e-05 ; 0.393443 3.399331e-01 9.987139e-01 4.996500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1149 CD2_Lyso_138 CB_Lyso_146 1 1.946842e-03 2.787279e-06 ; 0.335718 3.399546e-01 9.991263e-01 2.885750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1150 -CD2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 6.387280e-06 ; 0.369071 -6.387280e-06 1.363675e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1183 CD2_Lyso_138 CD_Lyso_150 1 2.502046e-03 1.997112e-05 ; 0.447045 7.836608e-02 6.509275e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1185 NE1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.301038e-06 ; 0.338969 -2.301038e-06 9.999856e-01 9.999973e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1082 NE1_Lyso_138 C_Lyso_138 1 0.000000e+00 1.956110e-06 ; 0.334413 -1.956110e-06 9.597647e-01 2.645858e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1084 NE1_Lyso_138 O_Lyso_138 1 8.747666e-04 2.300235e-06 ; 0.371518 8.316721e-02 3.806133e-01 7.681710e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1085 NE1_Lyso_138 N_Lyso_139 1 0.000000e+00 7.631155e-07 ; 0.309183 -7.631155e-07 3.278453e-03 1.146434e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1086 NE1_Lyso_138 CA_Lyso_139 1 0.000000e+00 5.987374e-05 ; 0.444737 -5.987374e-05 4.275559e-02 1.264554e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1087 -NE1_Lyso_138 CB_Lyso_141 1 0.000000e+00 6.215881e-06 ; 0.368235 -6.215881e-06 6.721925e-04 4.451160e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1108 -NE1_Lyso_138 CG_Lyso_141 1 0.000000e+00 9.368450e-06 ; 0.381042 -9.368450e-06 1.762750e-05 7.221005e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1109 -NE1_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.558355e-06 ; 0.341977 -2.558355e-06 6.861050e-04 4.668617e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1110 +NE1_Lyso_138 CB_Lyso_139 1 0.000000e+00 2.343919e-06 ; 0.339491 -2.343919e-06 0.000000e+00 1.522790e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1088 +NE1_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.187469e-06 ; 0.337543 -2.187469e-06 0.000000e+00 2.875945e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1089 +NE1_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.225571e-06 ; 0.321634 -1.225571e-06 0.000000e+00 6.386792e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1090 +NE1_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.225571e-06 ; 0.321634 -1.225571e-06 0.000000e+00 6.386792e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1091 +NE1_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.713844e-06 ; 0.330748 -1.713844e-06 0.000000e+00 5.586542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1092 +NE1_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.713844e-06 ; 0.330748 -1.713844e-06 0.000000e+00 5.586542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1093 +NE1_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.289511e-06 ; 0.338827 -2.289511e-06 0.000000e+00 4.030212e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1094 +NE1_Lyso_138 C_Lyso_139 1 0.000000e+00 1.280106e-06 ; 0.322803 -1.280106e-06 0.000000e+00 4.514205e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1096 +NE1_Lyso_138 O_Lyso_139 1 0.000000e+00 1.041471e-06 ; 0.317300 -1.041471e-06 0.000000e+00 7.243917e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1097 +NE1_Lyso_138 N_Lyso_140 1 0.000000e+00 4.637958e-07 ; 0.296616 -4.637958e-07 0.000000e+00 8.577095e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1098 +NE1_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.770884e-06 ; 0.370869 -6.770884e-06 0.000000e+00 3.719904e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1099 +NE1_Lyso_138 CB_Lyso_140 1 0.000000e+00 5.679523e-06 ; 0.365476 -5.679523e-06 0.000000e+00 2.654541e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1100 +NE1_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.489206e-06 ; 0.326898 -1.489206e-06 0.000000e+00 1.680820e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1101 +NE1_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.971771e-06 ; 0.334635 -1.971771e-06 0.000000e+00 1.633063e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1102 +NE1_Lyso_138 ND2_Lyso_140 1 0.000000e+00 3.885269e-06 ; 0.354094 -3.885269e-06 0.000000e+00 2.178135e-02 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1103 +NE1_Lyso_138 C_Lyso_140 1 0.000000e+00 2.379307e-06 ; 0.339915 -2.379307e-06 0.000000e+00 5.423605e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1104 +NE1_Lyso_138 O_Lyso_140 1 0.000000e+00 1.129420e-06 ; 0.319451 -1.129420e-06 0.000000e+00 9.914390e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1105 +NE1_Lyso_138 CA_Lyso_141 1 0.000000e+00 7.473448e-06 ; 0.373933 -7.473448e-06 0.000000e+00 5.592637e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1107 +NE1_Lyso_138 CB_Lyso_141 1 0.000000e+00 5.653864e-06 ; 0.365339 -5.653864e-06 6.721925e-04 4.451160e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1108 +NE1_Lyso_138 CG_Lyso_141 1 0.000000e+00 6.122586e-06 ; 0.367771 -6.122586e-06 1.762750e-05 7.221005e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1109 +NE1_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.333978e-06 ; 0.339371 -2.333978e-06 6.861050e-04 4.668617e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1110 NE1_Lyso_138 OE1_Lyso_141 1 0.000000e+00 7.044306e-07 ; 0.307128 -7.044306e-07 1.720825e-03 3.744563e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1111 -NE1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 4.693414e-06 ; 0.359714 -4.693414e-06 8.114475e-04 6.073127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1112 +NE1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 4.519857e-06 ; 0.358586 -4.519857e-06 8.114475e-04 6.073127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1112 NE1_Lyso_138 CA_Lyso_142 1 9.841226e-03 1.228232e-04 ; 0.481621 1.971325e-01 6.398232e-02 8.091800e-04 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1116 NE1_Lyso_138 CB_Lyso_142 1 9.108831e-03 6.883230e-05 ; 0.442984 3.013512e-01 8.238035e-01 2.497122e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1117 NE1_Lyso_138 OG1_Lyso_142 1 1.134265e-03 9.567099e-07 ; 0.307381 3.361929e-01 9.293610e-01 1.232715e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1078 1118 @@ -55322,22 +63336,37 @@ NE1_Lyso_138 CB_Lyso_145 1 5.995121e-03 4.568983e-05 ; 0.443612 1.966601e- NE1_Lyso_138 CG_Lyso_145 1 6.521459e-03 3.811741e-05 ; 0.424421 2.789370e-01 3.088150e-01 5.143000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1140 NE1_Lyso_138 CD_Lyso_145 1 7.056979e-03 5.232483e-05 ; 0.441586 2.379413e-01 1.403131e-01 5.117500e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1141 NE1_Lyso_138 C_Lyso_145 1 2.822921e-03 1.398793e-05 ; 0.412898 1.424242e-01 2.232877e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1146 -NE1_Lyso_138 O_Lyso_145 1 0.000000e+00 9.026725e-07 ; 0.313541 -9.026725e-07 8.439500e-05 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1147 NE1_Lyso_138 N_Lyso_146 1 3.182117e-03 9.798337e-06 ; 0.381422 2.583569e-01 2.078313e-01 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1148 NE1_Lyso_138 CA_Lyso_146 1 5.254931e-03 2.036686e-05 ; 0.396332 3.389612e-01 9.802098e-01 4.997250e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1149 NE1_Lyso_138 CB_Lyso_146 1 3.574447e-03 9.475280e-06 ; 0.372018 3.371054e-01 9.458229e-01 5.940750e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1150 -NE1_Lyso_138 C_Lyso_146 1 0.000000e+00 2.734319e-06 ; 0.343878 -2.734319e-06 1.183375e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1151 -NE1_Lyso_138 CG1_Lyso_149 1 0.000000e+00 5.117586e-06 ; 0.362317 -5.117586e-06 9.098250e-05 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1176 -NE1_Lyso_138 CG2_Lyso_149 1 0.000000e+00 5.117586e-06 ; 0.362317 -5.117586e-06 9.098250e-05 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1177 CE2_Lyso_138 C_Lyso_138 1 1.516067e-03 6.087364e-06 ; 0.398675 9.439473e-02 9.905400e-01 1.610712e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1084 CE2_Lyso_138 O_Lyso_138 1 1.115896e-03 3.440391e-06 ; 0.381502 9.048572e-02 2.654140e-01 4.653044e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1085 CE2_Lyso_138 N_Lyso_139 1 1.609558e-03 7.513020e-06 ; 0.408807 8.620621e-02 2.296254e-01 4.371163e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1079 1086 CE2_Lyso_138 CA_Lyso_139 1 5.649582e-03 6.314887e-05 ; 0.472852 1.263592e-01 7.216926e-01 6.344123e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1087 CE2_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.221006e-06 ; 0.321534 -1.221006e-06 3.702897e-03 6.319210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1088 -CE2_Lyso_138 CA_Lyso_142 1 0.000000e+00 2.209455e-05 ; 0.409283 -2.209455e-05 1.549000e-05 3.231150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1116 +CE2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.841532e-06 ; 0.344982 -2.841532e-06 0.000000e+00 2.656395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1090 +CE2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.841532e-06 ; 0.344982 -2.841532e-06 0.000000e+00 2.656395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1091 +CE2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.840364e-06 ; 0.344970 -2.840364e-06 0.000000e+00 2.648595e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1092 +CE2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.840364e-06 ; 0.344970 -2.840364e-06 0.000000e+00 2.648595e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1093 +CE2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.732645e-06 ; 0.343860 -2.732645e-06 0.000000e+00 2.019447e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1094 +CE2_Lyso_138 C_Lyso_139 1 0.000000e+00 1.295253e-06 ; 0.323119 -1.295253e-06 0.000000e+00 2.125887e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1096 +CE2_Lyso_138 O_Lyso_139 1 0.000000e+00 1.166340e-06 ; 0.320309 -1.166340e-06 0.000000e+00 4.753411e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1097 +CE2_Lyso_138 N_Lyso_140 1 0.000000e+00 1.613021e-06 ; 0.329081 -1.613021e-06 0.000000e+00 2.270967e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1079 1098 +CE2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.745129e-06 ; 0.370751 -6.745129e-06 0.000000e+00 2.075074e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1099 +CE2_Lyso_138 CB_Lyso_140 1 0.000000e+00 4.736339e-06 ; 0.359987 -4.736339e-06 0.000000e+00 1.759604e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1100 +CE2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.084396e-06 ; 0.318370 -1.084396e-06 0.000000e+00 9.213775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1101 +CE2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.767813e-06 ; 0.344227 -2.767813e-06 0.000000e+00 1.539975e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1079 1103 +CE2_Lyso_138 C_Lyso_140 1 0.000000e+00 2.705594e-06 ; 0.343575 -2.705594e-06 0.000000e+00 1.886487e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1104 +CE2_Lyso_138 O_Lyso_140 1 0.000000e+00 8.584538e-07 ; 0.312231 -8.584538e-07 0.000000e+00 5.756665e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1105 +CE2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.434877e-05 ; 0.394822 -1.434877e-05 0.000000e+00 2.760350e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1107 +CE2_Lyso_138 CB_Lyso_141 1 0.000000e+00 6.856839e-06 ; 0.371259 -6.856839e-06 0.000000e+00 2.472800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1108 +CE2_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.373627e-06 ; 0.373514 -7.373627e-06 0.000000e+00 4.217125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1109 +CE2_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.839186e-06 ; 0.344958 -2.839186e-06 0.000000e+00 2.640752e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1110 +CE2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.037385e-07 ; 0.313572 -9.037385e-07 0.000000e+00 2.645445e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1111 +CE2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.064386e-06 ; 0.347159 -3.064386e-06 0.000000e+00 4.672275e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1079 1112 CE2_Lyso_138 CB_Lyso_142 1 1.239439e-02 1.772682e-04 ; 0.492683 2.166505e-01 1.077061e-01 1.666090e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1117 CE2_Lyso_138 OG1_Lyso_142 1 3.944148e-03 1.354716e-05 ; 0.388433 2.870769e-01 3.611797e-01 6.946875e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1079 1118 -CE2_Lyso_138 O_Lyso_142 1 0.000000e+00 1.363790e-06 ; 0.324511 -1.363790e-06 2.060750e-05 2.533750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1121 +CE2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.045716e-06 ; 0.361890 -5.045716e-06 0.000000e+00 2.242722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1119 CE2_Lyso_138 CA_Lyso_145 1 4.825028e-03 7.269185e-05 ; 0.496971 8.006708e-02 6.725860e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1138 CE2_Lyso_138 CB_Lyso_145 1 3.398672e-03 3.437971e-05 ; 0.465049 8.399554e-02 7.254005e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1139 CE2_Lyso_138 CG_Lyso_145 1 7.775356e-03 6.838617e-05 ; 0.454333 2.210102e-01 1.012991e-01 1.367000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1140 @@ -55347,12 +63376,9 @@ CE2_Lyso_138 N_Lyso_146 1 4.231272e-03 1.393547e-05 ; 0.385723 3.211887e- CE2_Lyso_138 CA_Lyso_146 1 2.147427e-03 3.390774e-06 ; 0.341243 3.399994e-01 9.999886e-01 5.003500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1149 CE2_Lyso_138 CB_Lyso_146 1 1.581959e-03 1.840206e-06 ; 0.324299 3.399881e-01 9.997717e-01 4.143000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1150 CE2_Lyso_138 C_Lyso_146 1 6.294048e-03 3.943823e-05 ; 0.429370 2.511208e-01 1.808170e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1151 -CE2_Lyso_138 O_Lyso_146 1 0.000000e+00 8.485916e-07 ; 0.311931 -8.485916e-07 1.214072e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1152 CE2_Lyso_138 CB_Lyso_149 1 1.472695e-02 1.656122e-04 ; 0.473329 3.273960e-01 7.846372e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1175 CE2_Lyso_138 CG1_Lyso_149 1 4.711618e-03 3.818110e-05 ; 0.448174 1.453556e-01 2.362447e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1176 CE2_Lyso_138 CG2_Lyso_149 1 4.711618e-03 3.818110e-05 ; 0.448174 1.453556e-01 2.362447e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1177 -CE2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 7.165055e-06 ; 0.372622 -7.165055e-06 6.106700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1183 -CE2_Lyso_138 CD_Lyso_150 1 0.000000e+00 5.021040e-06 ; 0.361742 -5.021040e-06 9.578975e-04 2.430000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1185 CE3_Lyso_138 C_Lyso_138 1 0.000000e+00 2.419864e-06 ; 0.340395 -2.419864e-06 9.986660e-01 3.100823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1084 CE3_Lyso_138 O_Lyso_138 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.710446e-01 1.075132e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1085 CE3_Lyso_138 N_Lyso_139 1 4.597741e-04 4.395020e-07 ; 0.313860 1.202453e-01 9.952734e-01 9.841367e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1086 @@ -55361,23 +63387,55 @@ CE3_Lyso_138 CB_Lyso_139 1 2.418048e-03 6.990413e-06 ; 0.377433 2.091063e- CE3_Lyso_138 CG_Lyso_139 1 3.837654e-03 2.231240e-05 ; 0.424046 1.650158e-01 1.490006e-01 6.225232e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1089 CE3_Lyso_138 CD1_Lyso_139 1 2.358779e-03 8.087663e-06 ; 0.388320 1.719854e-01 3.069620e-01 1.121522e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1090 CE3_Lyso_138 CD2_Lyso_139 1 2.358779e-03 8.087663e-06 ; 0.388320 1.719854e-01 3.069620e-01 1.121522e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1091 -CE3_Lyso_138 CE1_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 1.080186e-02 1.105380e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1092 -CE3_Lyso_138 CE2_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 1.080186e-02 1.105380e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1093 -CE3_Lyso_138 C_Lyso_139 1 0.000000e+00 2.070972e-06 ; 0.336007 -2.070972e-06 9.806675e-04 3.069668e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1096 -CE3_Lyso_138 N_Lyso_146 1 0.000000e+00 2.532714e-06 ; 0.341690 -2.532714e-06 1.691750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1148 +CE3_Lyso_138 CE1_Lyso_139 1 0.000000e+00 4.410400e-06 ; 0.357855 -4.410400e-06 0.000000e+00 1.165639e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1092 +CE3_Lyso_138 CE2_Lyso_139 1 0.000000e+00 4.410400e-06 ; 0.357855 -4.410400e-06 0.000000e+00 1.165639e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1093 +CE3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.058741e-06 ; 0.335841 -2.058741e-06 0.000000e+00 9.155465e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1094 +CE3_Lyso_138 OH_Lyso_139 1 0.000000e+00 1.305607e-06 ; 0.323334 -1.305607e-06 0.000000e+00 3.679650e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1080 1095 +CE3_Lyso_138 C_Lyso_139 1 0.000000e+00 1.918144e-06 ; 0.333867 -1.918144e-06 9.806675e-04 3.069668e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1096 +CE3_Lyso_138 O_Lyso_139 1 0.000000e+00 1.801236e-06 ; 0.332122 -1.801236e-06 0.000000e+00 3.830947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1097 +CE3_Lyso_138 N_Lyso_140 1 0.000000e+00 5.645050e-07 ; 0.301513 -5.645050e-07 0.000000e+00 7.070982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1098 +CE3_Lyso_138 CA_Lyso_140 1 0.000000e+00 8.878725e-06 ; 0.379341 -8.878725e-06 0.000000e+00 3.186100e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1099 +CE3_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.128071e-06 ; 0.367799 -6.128071e-06 0.000000e+00 2.553114e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1100 +CE3_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.560372e-06 ; 0.328173 -1.560372e-06 0.000000e+00 1.762351e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1101 +CE3_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.984919e-06 ; 0.334820 -1.984919e-06 0.000000e+00 1.832019e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1102 +CE3_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.696705e-06 ; 0.359735 -4.696705e-06 0.000000e+00 2.455451e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1080 1103 +CE3_Lyso_138 C_Lyso_140 1 0.000000e+00 2.934017e-06 ; 0.345904 -2.934017e-06 0.000000e+00 3.352887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1104 +CE3_Lyso_138 O_Lyso_140 1 0.000000e+00 1.189143e-06 ; 0.320826 -1.189143e-06 0.000000e+00 8.943460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1105 +CE3_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.517841e-05 ; 0.396676 -1.517841e-05 0.000000e+00 4.183842e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1107 +CE3_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.163468e-06 ; 0.372615 -7.163468e-06 0.000000e+00 3.394225e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1108 +CE3_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.498757e-06 ; 0.374038 -7.498757e-06 0.000000e+00 4.798977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1109 +CE3_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.983017e-06 ; 0.346381 -2.983017e-06 0.000000e+00 3.793127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1110 +CE3_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.299860e-07 ; 0.314321 -9.299860e-07 0.000000e+00 3.256005e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1111 +CE3_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.281993e-06 ; 0.349150 -3.281993e-06 0.000000e+00 5.948375e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1080 1112 +CE3_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.462636e-05 ; 0.395453 -1.462636e-05 0.000000e+00 3.172442e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1117 +CE3_Lyso_138 OG1_Lyso_142 1 0.000000e+00 1.163417e-06 ; 0.320242 -1.163417e-06 0.000000e+00 1.629360e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1080 1118 +CE3_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.523828e-06 ; 0.364631 -5.523828e-06 0.000000e+00 4.347295e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1119 CE3_Lyso_138 CA_Lyso_146 1 5.278858e-03 2.049770e-05 ; 0.396455 3.398715e-01 9.975311e-01 4.333000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1149 CE3_Lyso_138 CB_Lyso_146 1 1.951272e-03 2.799766e-06 ; 0.335841 3.399805e-01 9.996251e-01 5.000500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1150 CE3_Lyso_138 C_Lyso_146 1 4.885723e-03 3.154106e-05 ; 0.431510 1.892002e-01 5.492500e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1151 -CE3_Lyso_138 O_Lyso_146 1 0.000000e+00 8.548683e-07 ; 0.312122 -8.548683e-07 1.155255e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1152 CE3_Lyso_138 CB_Lyso_150 1 4.148449e-03 5.927249e-05 ; 0.492600 7.258693e-02 5.824202e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1182 CE3_Lyso_138 CG1_Lyso_150 1 9.856570e-03 7.779791e-05 ; 0.446211 3.121934e-01 5.856271e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1183 CE3_Lyso_138 CD_Lyso_150 1 7.057369e-03 3.919290e-05 ; 0.420818 3.177008e-01 6.510975e-01 3.114000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1185 -CZ2_Lyso_138 O_Lyso_138 1 0.000000e+00 1.185700e-06 ; 0.320748 -1.185700e-06 8.432250e-05 7.860600e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1085 CZ2_Lyso_138 CA_Lyso_139 1 8.179312e-03 1.099781e-04 ; 0.487639 1.520784e-01 9.954297e-02 5.334525e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1087 -CZ2_Lyso_138 CB_Lyso_139 1 0.000000e+00 8.039756e-06 ; 0.376216 -8.039756e-06 2.474125e-04 1.289870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1088 -CZ2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.279035e-06 ; 0.349123 -3.279035e-06 2.597675e-04 1.002615e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1090 -CZ2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.279035e-06 ; 0.349123 -3.279035e-06 2.597675e-04 1.002615e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1091 -CZ2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.686363e-05 ; 0.400171 -1.686363e-05 4.285500e-04 2.896115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1117 +CZ2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.639088e-06 ; 0.342863 -2.639088e-06 0.000000e+00 1.595635e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1092 +CZ2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.639088e-06 ; 0.342863 -2.639088e-06 0.000000e+00 1.595635e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1093 +CZ2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.633990e-06 ; 0.342808 -2.633990e-06 0.000000e+00 1.575285e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1094 +CZ2_Lyso_138 C_Lyso_139 1 0.000000e+00 2.932963e-06 ; 0.345893 -2.932963e-06 0.000000e+00 3.344007e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1096 +CZ2_Lyso_138 O_Lyso_139 1 0.000000e+00 5.608943e-07 ; 0.301352 -5.608943e-07 0.000000e+00 1.437851e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1097 +CZ2_Lyso_138 CA_Lyso_140 1 0.000000e+00 7.035306e-06 ; 0.372055 -7.035306e-06 0.000000e+00 1.284348e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1099 +CZ2_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.176081e-06 ; 0.368038 -6.176081e-06 0.000000e+00 1.306048e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1100 +CZ2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.407769e-06 ; 0.325370 -1.407769e-06 0.000000e+00 1.028755e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1101 +CZ2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.379272e-06 ; 0.324816 -1.379272e-06 0.000000e+00 9.949217e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1102 +CZ2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 6.239463e-06 ; 0.368351 -6.239463e-06 0.000000e+00 1.611448e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1081 1103 +CZ2_Lyso_138 O_Lyso_140 1 0.000000e+00 9.496196e-07 ; 0.314868 -9.496196e-07 0.000000e+00 3.803172e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1105 +CZ2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.486286e-05 ; 0.395982 -1.486286e-05 0.000000e+00 3.571735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1107 +CZ2_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.237434e-06 ; 0.372934 -7.237434e-06 0.000000e+00 3.663710e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1108 +CZ2_Lyso_138 CG_Lyso_141 1 0.000000e+00 3.641751e-06 ; 0.352189 -3.641751e-06 0.000000e+00 6.237350e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1109 +CZ2_Lyso_138 CD_Lyso_141 1 0.000000e+00 3.097103e-06 ; 0.347467 -3.097103e-06 0.000000e+00 5.055260e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1110 +CZ2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.660670e-07 ; 0.315319 -9.660670e-07 0.000000e+00 4.331708e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1111 +CZ2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.516989e-06 ; 0.341513 -2.516989e-06 0.000000e+00 6.624850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1081 1112 +CZ2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.444455e-05 ; 0.395041 -1.444455e-05 4.285500e-04 2.896115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1117 +CZ2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.264434e-06 ; 0.363172 -5.264434e-06 0.000000e+00 3.035777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1119 CZ2_Lyso_138 CA_Lyso_145 1 1.354772e-02 1.919625e-04 ; 0.491917 2.390320e-01 1.432890e-01 1.186000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1138 CZ2_Lyso_138 CB_Lyso_145 1 5.895454e-03 6.142957e-05 ; 0.467351 1.414481e-01 2.191326e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1139 CZ2_Lyso_138 CG_Lyso_145 1 9.580506e-03 8.063297e-05 ; 0.451011 2.845799e-01 3.442358e-01 2.675000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1140 @@ -55393,13 +63451,11 @@ CZ2_Lyso_138 CA_Lyso_149 1 1.411484e-02 1.505085e-04 ; 0.469153 3.309263e- CZ2_Lyso_138 CB_Lyso_149 1 2.717737e-03 5.430973e-06 ; 0.354905 3.399988e-01 9.999764e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1175 CZ2_Lyso_138 CG1_Lyso_149 1 2.471984e-03 4.497401e-06 ; 0.349397 3.396799e-01 9.938590e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1176 CZ2_Lyso_138 CG2_Lyso_149 1 2.471984e-03 4.497401e-06 ; 0.349397 3.396799e-01 9.938590e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1177 -CZ2_Lyso_138 C_Lyso_149 1 0.000000e+00 2.978944e-06 ; 0.346342 -2.978944e-06 5.529875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1178 -CZ2_Lyso_138 N_Lyso_150 1 0.000000e+00 1.554795e-06 ; 0.328075 -1.554795e-06 1.176922e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1081 1180 CZ2_Lyso_138 CB_Lyso_150 1 6.430342e-03 8.545244e-05 ; 0.486685 1.209717e-01 1.477700e-02 7.725000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1182 CZ2_Lyso_138 CG1_Lyso_150 1 1.008812e-02 8.949646e-05 ; 0.454987 2.842853e-01 3.422894e-01 4.096000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1183 CZ2_Lyso_138 CD_Lyso_150 1 6.896303e-03 5.566865e-05 ; 0.447884 2.135807e-01 8.780462e-02 2.674000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1185 CZ3_Lyso_138 C_Lyso_138 1 2.761929e-03 1.674381e-05 ; 0.427012 1.138966e-01 1.513813e-01 1.691381e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1084 -CZ3_Lyso_138 O_Lyso_138 1 0.000000e+00 4.925648e-07 ; 0.298107 -4.925648e-07 6.606225e-04 1.581308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1085 +CZ3_Lyso_138 O_Lyso_138 1 0.000000e+00 3.939977e-07 ; 0.292611 -3.939977e-07 6.606225e-04 1.581308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1085 CZ3_Lyso_138 N_Lyso_139 1 3.685866e-03 1.444659e-05 ; 0.397074 2.351006e-01 3.841511e-01 4.166515e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1086 CZ3_Lyso_138 CA_Lyso_139 1 4.555854e-03 2.709581e-05 ; 0.425653 1.915038e-01 8.989971e-01 2.256140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1087 CZ3_Lyso_138 CB_Lyso_139 1 4.577749e-03 2.086870e-05 ; 0.407200 2.510432e-01 7.087283e-01 5.656120e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1088 @@ -55408,36 +63464,65 @@ CZ3_Lyso_138 CD1_Lyso_139 1 2.098563e-03 4.801706e-06 ; 0.363005 2.292918e- CZ3_Lyso_138 CD2_Lyso_139 1 2.098563e-03 4.801706e-06 ; 0.363005 2.292918e-01 4.127436e-01 5.006047e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1091 CZ3_Lyso_138 CE1_Lyso_139 1 1.895395e-03 6.851792e-06 ; 0.391758 1.310797e-01 8.534562e-02 6.850965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1092 CZ3_Lyso_138 CE2_Lyso_139 1 1.895395e-03 6.851792e-06 ; 0.391758 1.310797e-01 8.534562e-02 6.850965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1093 -CZ3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 3.117857e-06 ; 0.347660 -3.117857e-06 1.612350e-04 6.039735e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1094 -CZ3_Lyso_138 C_Lyso_145 1 0.000000e+00 5.401850e-06 ; 0.363953 -5.401850e-06 1.240000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1146 +CZ3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.247966e-06 ; 0.338311 -2.247966e-06 1.612350e-04 6.039735e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1094 +CZ3_Lyso_138 OH_Lyso_139 1 0.000000e+00 1.312286e-06 ; 0.323471 -1.312286e-06 0.000000e+00 3.823172e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1082 1095 +CZ3_Lyso_138 C_Lyso_139 1 0.000000e+00 1.189208e-06 ; 0.320827 -1.189208e-06 0.000000e+00 1.041940e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1096 +CZ3_Lyso_138 O_Lyso_139 1 0.000000e+00 1.338554e-06 ; 0.324006 -1.338554e-06 0.000000e+00 1.859845e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1097 +CZ3_Lyso_138 N_Lyso_140 1 0.000000e+00 1.665542e-06 ; 0.329961 -1.665542e-06 0.000000e+00 2.852075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1098 +CZ3_Lyso_138 CA_Lyso_140 1 0.000000e+00 1.064048e-05 ; 0.385106 -1.064048e-05 0.000000e+00 2.305328e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1099 +CZ3_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.659686e-06 ; 0.370358 -6.659686e-06 0.000000e+00 2.103791e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1100 +CZ3_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.939126e-06 ; 0.334170 -1.939126e-06 0.000000e+00 1.752240e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1101 +CZ3_Lyso_138 OD1_Lyso_140 1 0.000000e+00 2.564696e-06 ; 0.342047 -2.564696e-06 0.000000e+00 1.643008e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1102 +CZ3_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.822097e-06 ; 0.360526 -4.822097e-06 0.000000e+00 2.410330e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1082 1103 +CZ3_Lyso_138 C_Lyso_140 1 0.000000e+00 2.802070e-06 ; 0.344580 -2.802070e-06 0.000000e+00 2.405157e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1104 +CZ3_Lyso_138 O_Lyso_140 1 0.000000e+00 9.803437e-07 ; 0.315705 -9.803437e-07 0.000000e+00 4.849690e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1105 +CZ3_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.533817e-05 ; 0.397022 -1.533817e-05 0.000000e+00 4.532680e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1107 +CZ3_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.213050e-06 ; 0.372829 -7.213050e-06 0.000000e+00 3.572585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1108 +CZ3_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.637828e-06 ; 0.374611 -7.637828e-06 0.000000e+00 5.540325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1109 +CZ3_Lyso_138 CD_Lyso_141 1 0.000000e+00 3.049362e-06 ; 0.347017 -3.049362e-06 0.000000e+00 4.482717e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1110 +CZ3_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.547191e-07 ; 0.315009 -9.547191e-07 0.000000e+00 3.959750e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1111 +CZ3_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.586294e-06 ; 0.351739 -3.586294e-06 0.000000e+00 6.377710e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1082 1112 +CZ3_Lyso_138 CA_Lyso_142 1 0.000000e+00 1.311838e-05 ; 0.391883 -1.311838e-05 0.000000e+00 1.489740e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1116 +CZ3_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.540645e-05 ; 0.397169 -1.540645e-05 0.000000e+00 4.690507e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1117 +CZ3_Lyso_138 OG1_Lyso_142 1 0.000000e+00 1.206405e-06 ; 0.321212 -1.206405e-06 0.000000e+00 2.084385e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1082 1118 +CZ3_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.669753e-06 ; 0.365424 -5.669753e-06 0.000000e+00 5.320470e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1119 CZ3_Lyso_138 N_Lyso_146 1 1.840866e-03 9.162423e-06 ; 0.413204 9.246428e-02 8.537897e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1148 CZ3_Lyso_138 CA_Lyso_146 1 2.602942e-03 4.981872e-06 ; 0.352361 3.399982e-01 9.999645e-01 8.749500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1149 CZ3_Lyso_138 CB_Lyso_146 1 1.709735e-03 2.149515e-06 ; 0.328525 3.399830e-01 9.996726e-01 9.999000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1150 CZ3_Lyso_138 C_Lyso_146 1 4.978898e-03 1.868557e-05 ; 0.394211 3.316654e-01 8.518196e-01 1.625000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1151 CZ3_Lyso_138 O_Lyso_146 1 2.704901e-03 5.623085e-06 ; 0.357249 3.252881e-01 7.534473e-01 3.015000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1152 -CZ3_Lyso_138 N_Lyso_147 1 0.000000e+00 1.907625e-06 ; 0.333714 -1.907625e-06 2.546900e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1153 -CZ3_Lyso_138 CA_Lyso_147 1 0.000000e+00 1.580575e-05 ; 0.398017 -1.580575e-05 3.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1154 CZ3_Lyso_138 CB_Lyso_149 1 1.417456e-02 1.511021e-04 ; 0.469130 3.324210e-01 8.642954e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1175 CZ3_Lyso_138 CG1_Lyso_149 1 8.735895e-03 6.102358e-05 ; 0.437218 3.126491e-01 5.907846e-01 2.042250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1176 CZ3_Lyso_138 CG2_Lyso_149 1 8.735895e-03 6.102358e-05 ; 0.437218 3.126491e-01 5.907846e-01 2.042250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1177 -CZ3_Lyso_138 C_Lyso_149 1 0.000000e+00 3.610283e-06 ; 0.351934 -3.610283e-06 1.128200e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1178 CZ3_Lyso_138 CA_Lyso_150 1 1.424508e-02 1.906785e-04 ; 0.487273 2.660531e-01 2.410058e-01 9.542500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1181 CZ3_Lyso_138 CB_Lyso_150 1 1.180991e-02 1.050363e-04 ; 0.455179 3.319664e-01 8.567691e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1182 CZ3_Lyso_138 CG1_Lyso_150 1 2.188861e-03 3.530043e-06 ; 0.342447 3.393098e-01 9.868069e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1183 CZ3_Lyso_138 CG2_Lyso_150 1 2.925145e-03 2.137776e-05 ; 0.440524 1.000627e-01 9.882140e-03 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1184 CZ3_Lyso_138 CD_Lyso_150 1 2.242387e-03 3.705728e-06 ; 0.343843 3.392247e-01 9.851922e-01 5.591750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1185 -CH2_Lyso_138 C_Lyso_138 1 0.000000e+00 3.803792e-06 ; 0.353469 -3.803792e-06 6.931000e-05 7.005500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1084 -CH2_Lyso_138 N_Lyso_139 1 0.000000e+00 1.835822e-06 ; 0.332649 -1.835822e-06 3.477675e-04 3.266750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1086 CH2_Lyso_138 CA_Lyso_139 1 1.086288e-02 1.286796e-04 ; 0.477450 2.292556e-01 2.527698e-01 3.067912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1087 CH2_Lyso_138 CB_Lyso_139 1 6.566923e-03 5.926265e-05 ; 0.456285 1.819209e-01 4.774608e-02 1.242020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1088 -CH2_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.809585e-06 ; 0.344657 -2.809585e-06 8.470275e-04 2.247800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1089 CH2_Lyso_138 CD1_Lyso_139 1 4.596424e-03 2.227918e-05 ; 0.411383 2.370724e-01 1.379865e-01 9.470275e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1090 CH2_Lyso_138 CD2_Lyso_139 1 4.596424e-03 2.227918e-05 ; 0.411383 2.370724e-01 1.379865e-01 9.470275e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1091 CH2_Lyso_138 CE1_Lyso_139 1 2.313638e-03 1.276100e-05 ; 0.420338 1.048687e-01 1.512331e-02 2.010305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1092 CH2_Lyso_138 CE2_Lyso_139 1 2.313638e-03 1.276100e-05 ; 0.420338 1.048687e-01 1.512331e-02 2.010305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1093 -CH2_Lyso_138 CA_Lyso_145 1 0.000000e+00 1.743532e-05 ; 0.401285 -1.743532e-05 1.600875e-04 2.351500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1138 -CH2_Lyso_138 CG_Lyso_145 1 0.000000e+00 9.087093e-06 ; 0.380075 -9.087093e-06 8.386750e-05 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1140 -CH2_Lyso_138 CD_Lyso_145 1 0.000000e+00 1.136502e-05 ; 0.387226 -1.136502e-05 7.975000e-06 9.778000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1141 +CH2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.652066e-06 ; 0.343004 -2.652066e-06 0.000000e+00 1.648632e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1094 +CH2_Lyso_138 C_Lyso_139 1 0.000000e+00 2.713132e-06 ; 0.343655 -2.713132e-06 0.000000e+00 1.922632e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1096 +CH2_Lyso_138 O_Lyso_139 1 0.000000e+00 4.427900e-07 ; 0.295472 -4.427900e-07 0.000000e+00 8.059025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1097 +CH2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.901397e-06 ; 0.371459 -6.901397e-06 0.000000e+00 1.235816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1099 +CH2_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.990801e-06 ; 0.371858 -6.990801e-06 0.000000e+00 1.240142e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1100 +CH2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.571595e-06 ; 0.328369 -1.571595e-06 0.000000e+00 1.001805e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1101 +CH2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.365908e-06 ; 0.324553 -1.365908e-06 0.000000e+00 9.808007e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1102 +CH2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.390147e-06 ; 0.357717 -4.390147e-06 0.000000e+00 1.637140e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1083 1103 +CH2_Lyso_138 O_Lyso_140 1 0.000000e+00 8.904503e-07 ; 0.313185 -8.904503e-07 0.000000e+00 2.381445e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1105 +CH2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.443777e-05 ; 0.395025 -1.443777e-05 0.000000e+00 2.886280e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1107 +CH2_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.027155e-06 ; 0.372019 -7.027155e-06 0.000000e+00 2.948435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1108 +CH2_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.554343e-06 ; 0.374268 -7.554343e-06 0.000000e+00 5.082582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1109 +CH2_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.995740e-06 ; 0.346504 -2.995740e-06 0.000000e+00 3.916600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1110 +CH2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.461418e-07 ; 0.314772 -9.461418e-07 0.000000e+00 3.699955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1111 +CH2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 9.538341e-06 ; 0.381613 -9.538341e-06 0.000000e+00 5.682910e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1083 1112 +CH2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.463609e-05 ; 0.395475 -1.463609e-05 0.000000e+00 3.187957e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1117 +CH2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.358691e-06 ; 0.363710 -5.358691e-06 0.000000e+00 3.458897e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1119 +CH2_Lyso_138 CG_Lyso_143 1 0.000000e+00 5.589970e-06 ; 0.364993 -5.589970e-06 0.000000e+00 1.474905e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1083 1125 CH2_Lyso_138 C_Lyso_145 1 6.029441e-03 3.690455e-05 ; 0.427695 2.462715e-01 1.647077e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1146 CH2_Lyso_138 O_Lyso_145 1 2.585220e-03 9.107806e-06 ; 0.390079 1.834516e-01 4.917327e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1147 CH2_Lyso_138 N_Lyso_146 1 4.588596e-03 1.672434e-05 ; 0.392294 3.147390e-01 6.150275e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1148 @@ -55445,8 +63530,6 @@ CH2_Lyso_138 CA_Lyso_146 1 9.906345e-04 7.215858e-07 ; 0.299959 3.400000e- CH2_Lyso_138 CB_Lyso_146 1 1.499709e-03 1.653770e-06 ; 0.321424 3.400000e-01 1.000000e+00 1.997875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1150 CH2_Lyso_138 C_Lyso_146 1 2.496341e-03 4.585595e-06 ; 0.349957 3.397443e-01 9.950924e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1151 CH2_Lyso_138 O_Lyso_146 1 1.104598e-03 8.981603e-07 ; 0.305510 3.396209e-01 9.927325e-01 2.500250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1152 -CH2_Lyso_138 N_Lyso_147 1 0.000000e+00 1.515081e-06 ; 0.327368 -1.515081e-06 1.398197e-03 3.100000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1153 -CH2_Lyso_138 N_Lyso_149 1 0.000000e+00 2.719076e-06 ; 0.343718 -2.719076e-06 7.537500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1173 CH2_Lyso_138 CA_Lyso_149 1 1.081915e-02 8.644122e-05 ; 0.447117 3.385363e-01 9.722280e-01 4.998500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1174 CH2_Lyso_138 CB_Lyso_149 1 2.570381e-03 4.858080e-06 ; 0.351623 3.399933e-01 9.998720e-01 4.275500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1175 CH2_Lyso_138 CG1_Lyso_149 1 1.868077e-03 2.567783e-06 ; 0.333447 3.397590e-01 9.953741e-01 2.790750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1176 @@ -55459,13 +63542,20 @@ CH2_Lyso_138 CG1_Lyso_150 1 2.660757e-03 5.223463e-06 ; 0.353855 3.388379e- CH2_Lyso_138 CG2_Lyso_150 1 2.909651e-03 2.299478e-05 ; 0.446305 9.204339e-02 8.469028e-03 4.868000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1184 CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e-01 9.700850e-01 7.356750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1185 C_Lyso_138 CG_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.051492e-01 9.462907e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1089 - C_Lyso_138 CD1_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.854655e-03 5.076782e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1090 - C_Lyso_138 CD2_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.854655e-03 5.076782e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1091 + C_Lyso_138 CD1_Lyso_139 1 0.000000e+00 4.817968e-06 ; 0.360500 -4.817968e-06 0.000000e+00 5.071167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1090 + C_Lyso_138 CD2_Lyso_139 1 0.000000e+00 4.817968e-06 ; 0.360500 -4.817968e-06 0.000000e+00 5.071167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1091 + C_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.924515e-06 ; 0.333959 -1.924515e-06 0.000000e+00 9.519089e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1092 + C_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.924515e-06 ; 0.333959 -1.924515e-06 0.000000e+00 9.519089e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1093 + C_Lyso_138 CZ_Lyso_139 1 0.000000e+00 9.428520e-07 ; 0.314681 -9.428520e-07 0.000000e+00 9.817602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1094 C_Lyso_138 O_Lyso_139 1 0.000000e+00 7.227378e-06 ; 0.372891 -7.227378e-06 9.988414e-01 8.947413e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1097 C_Lyso_138 N_Lyso_140 1 0.000000e+00 5.758082e-07 ; 0.302011 -5.758082e-07 9.999946e-01 9.392532e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1098 C_Lyso_138 CA_Lyso_140 1 0.000000e+00 3.147150e-06 ; 0.347931 -3.147150e-06 9.999844e-01 7.350800e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1099 C_Lyso_138 CB_Lyso_140 1 0.000000e+00 1.421468e-05 ; 0.394513 -1.421468e-05 3.632216e-01 1.596629e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1084 1100 + C_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.589955e-06 ; 0.328687 -1.589955e-06 0.000000e+00 4.561470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1101 + C_Lyso_138 OD1_Lyso_140 1 0.000000e+00 6.149905e-07 ; 0.303673 -6.149905e-07 0.000000e+00 4.126339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1102 + C_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.231851e-06 ; 0.338108 -2.231851e-06 0.000000e+00 6.067442e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1084 1103 C_Lyso_138 C_Lyso_140 1 3.136527e-03 1.356795e-05 ; 0.403656 1.812690e-01 9.915747e-01 3.030157e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1104 + C_Lyso_138 O_Lyso_140 1 0.000000e+00 4.969353e-07 ; 0.298326 -4.969353e-07 0.000000e+00 2.537236e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1105 C_Lyso_138 N_Lyso_141 1 1.718016e-03 2.299774e-06 ; 0.331978 3.208554e-01 9.999622e-01 2.082590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1106 C_Lyso_138 CA_Lyso_141 1 4.891674e-03 2.104823e-05 ; 0.403298 2.842100e-01 1.000000e+00 4.215652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1107 C_Lyso_138 CB_Lyso_141 1 3.784713e-03 1.200138e-05 ; 0.383295 2.983834e-01 9.815058e-01 3.150007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1084 1108 @@ -55480,19 +63570,25 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- C_Lyso_138 OG1_Lyso_142 1 3.156003e-03 8.136598e-06 ; 0.370298 3.060357e-01 5.201893e-01 9.785250e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1084 1118 C_Lyso_138 C_Lyso_142 1 6.338213e-03 3.874406e-05 ; 0.427602 2.592200e-01 2.113120e-01 1.148500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1120 C_Lyso_138 O_Lyso_142 1 2.055282e-03 7.451801e-06 ; 0.391951 1.417168e-01 2.202688e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1121 - C_Lyso_138 N_Lyso_143 1 0.000000e+00 2.888300e-06 ; 0.345451 -2.888300e-06 3.617500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1122 C_Lyso_138 CA_Lyso_143 1 1.145255e-02 1.646293e-04 ; 0.493099 1.991760e-01 6.654836e-02 1.897500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1123 - C_Lyso_138 CD_Lyso_143 1 0.000000e+00 7.523816e-06 ; 0.374142 -7.523816e-06 1.452175e-04 1.072575e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1084 1126 C_Lyso_138 CA_Lyso_146 1 1.557241e-02 2.152804e-04 ; 0.489901 2.816095e-01 3.251113e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1149 C_Lyso_138 CB_Lyso_146 1 4.119227e-03 1.248310e-05 ; 0.380409 3.398201e-01 9.965438e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1084 1150 O_Lyso_138 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1085 O_Lyso_138 CB_Lyso_139 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999513e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1088 + O_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.008123e-06 ; 0.335145 -2.008123e-06 0.000000e+00 3.896132e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1089 + O_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.558963e-06 ; 0.341984 -2.558963e-06 0.000000e+00 2.100531e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1090 + O_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.558963e-06 ; 0.341984 -2.558963e-06 0.000000e+00 2.100531e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1091 + O_Lyso_138 CE1_Lyso_139 1 0.000000e+00 6.806112e-07 ; 0.306249 -6.806112e-07 0.000000e+00 3.685987e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1092 + O_Lyso_138 CE2_Lyso_139 1 0.000000e+00 6.806112e-07 ; 0.306249 -6.806112e-07 0.000000e+00 3.685987e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1093 + O_Lyso_138 CZ_Lyso_139 1 0.000000e+00 3.935199e-07 ; 0.292582 -3.935199e-07 0.000000e+00 1.100542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1094 O_Lyso_138 C_Lyso_139 1 0.000000e+00 4.868830e-07 ; 0.297819 -4.868830e-07 1.000000e+00 9.777025e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1096 O_Lyso_138 O_Lyso_139 1 0.000000e+00 5.418799e-06 ; 0.364048 -5.418799e-06 1.000000e+00 8.524133e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1097 O_Lyso_138 N_Lyso_140 1 0.000000e+00 9.026851e-07 ; 0.313541 -9.026851e-07 9.997779e-01 5.749622e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1098 O_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.360488e-06 ; 0.339691 -2.360488e-06 9.992838e-01 4.381181e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1085 1099 - O_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.465542e-06 ; 0.340925 -2.465542e-06 5.739750e-04 1.582921e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1100 - O_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.159970e-05 ; 0.387886 -1.159970e-05 7.393000e-05 2.078458e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1102 + O_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.181970e-06 ; 0.337472 -2.181970e-06 5.739750e-04 1.582921e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1100 + O_Lyso_138 CG_Lyso_140 1 0.000000e+00 7.748697e-07 ; 0.309577 -7.748697e-07 0.000000e+00 8.887959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1101 + O_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.023788e-05 ; 0.383870 -1.023788e-05 7.393000e-05 2.078458e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1102 + O_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.420699e-06 ; 0.340404 -2.420699e-06 0.000000e+00 8.480493e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1085 1103 O_Lyso_138 C_Lyso_140 1 1.516884e-03 2.865159e-06 ; 0.351587 2.007686e-01 9.772741e-01 2.052100e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1104 O_Lyso_138 O_Lyso_140 1 2.183038e-03 1.403148e-05 ; 0.431195 8.491006e-02 4.032646e-01 7.870442e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1105 O_Lyso_138 N_Lyso_141 1 4.341257e-04 1.661493e-07 ; 0.269451 2.835780e-01 9.994371e-01 4.264830e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1106 @@ -55514,7 +63610,7 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- O_Lyso_138 N_Lyso_143 1 2.291921e-03 5.667110e-06 ; 0.367728 2.317276e-01 1.245004e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1122 O_Lyso_138 CA_Lyso_143 1 7.581539e-03 4.871887e-05 ; 0.431178 2.949562e-01 4.203102e-01 2.726500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1085 1123 O_Lyso_138 CD_Lyso_143 1 3.524962e-03 1.750420e-05 ; 0.413046 1.774625e-01 4.382060e-02 2.329850e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1085 1126 - O_Lyso_138 O_Lyso_143 1 0.000000e+00 4.467633e-06 ; 0.358239 -4.467633e-06 5.869500e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1128 + O_Lyso_138 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1128 O_Lyso_138 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1133 O_Lyso_138 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1136 O_Lyso_138 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1147 @@ -55542,21 +63638,22 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- O_Lyso_138 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1085 1284 N_Lyso_139 CD1_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.090413e-01 8.254465e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1090 N_Lyso_139 CD2_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.578406e-01 8.299464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1091 + N_Lyso_139 CE1_Lyso_139 1 0.000000e+00 1.349079e-06 ; 0.324217 -1.349079e-06 0.000000e+00 2.466367e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1092 + N_Lyso_139 CE2_Lyso_139 1 0.000000e+00 1.349079e-06 ; 0.324217 -1.349079e-06 0.000000e+00 2.466367e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1093 + N_Lyso_139 CZ_Lyso_139 1 0.000000e+00 7.007572e-07 ; 0.306995 -7.007572e-07 0.000000e+00 2.075760e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1094 N_Lyso_139 CA_Lyso_140 1 0.000000e+00 4.198233e-06 ; 0.356387 -4.198233e-06 1.000000e+00 9.999269e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1099 N_Lyso_139 CB_Lyso_140 1 0.000000e+00 6.007729e-06 ; 0.367191 -6.007729e-06 3.510523e-01 2.273587e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1100 - N_Lyso_139 CG_Lyso_140 1 0.000000e+00 1.362580e-06 ; 0.324487 -1.362580e-06 1.404500e-04 3.032012e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1101 - N_Lyso_139 OD1_Lyso_140 1 0.000000e+00 7.980241e-07 ; 0.310338 -7.980241e-07 2.615000e-06 2.836051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1102 + N_Lyso_139 CG_Lyso_140 1 0.000000e+00 8.259016e-07 ; 0.311227 -8.259016e-07 1.404500e-04 3.032012e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1101 + N_Lyso_139 OD1_Lyso_140 1 0.000000e+00 3.350130e-07 ; 0.288683 -3.350130e-07 2.615000e-06 2.836051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1102 N_Lyso_139 ND2_Lyso_140 1 0.000000e+00 1.693382e-05 ; 0.400310 -1.693382e-05 7.917285e-03 3.518743e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1086 1103 N_Lyso_139 C_Lyso_140 1 1.570405e-03 8.042105e-06 ; 0.415170 7.666433e-02 2.107040e-01 4.819379e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1104 + N_Lyso_139 O_Lyso_140 1 0.000000e+00 2.377981e-07 ; 0.280555 -2.377981e-07 0.000000e+00 2.119778e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1105 N_Lyso_139 N_Lyso_141 1 3.831361e-03 1.230225e-05 ; 0.384095 2.983057e-01 6.935995e-01 2.229340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1086 1106 N_Lyso_139 CA_Lyso_141 1 1.256229e-02 1.369308e-04 ; 0.470875 2.881222e-01 3.685177e-01 1.086662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1107 N_Lyso_139 CB_Lyso_141 1 4.990714e-03 3.846145e-05 ; 0.444437 1.618973e-01 3.247887e-02 5.460625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1108 - N_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.175566e-06 ; 0.356227 -4.175566e-06 8.463175e-04 2.058742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1109 - N_Lyso_139 N_Lyso_142 1 0.000000e+00 1.125763e-06 ; 0.319365 -1.125763e-06 2.215950e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1086 1115 - N_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.356207e-05 ; 0.392971 -1.356207e-05 8.182500e-06 1.491200e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1117 + N_Lyso_139 CG_Lyso_141 1 0.000000e+00 3.876580e-06 ; 0.354028 -3.876580e-06 8.463175e-04 2.058742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1109 N_Lyso_139 CA_Lyso_146 1 1.039836e-02 1.153344e-04 ; 0.472243 2.343748e-01 1.310065e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1149 N_Lyso_139 CB_Lyso_146 1 3.150497e-03 7.300507e-06 ; 0.363772 3.398953e-01 9.979874e-01 2.501000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1086 1150 - N_Lyso_139 CD_Lyso_150 1 0.000000e+00 3.442649e-06 ; 0.350543 -3.442649e-06 2.715150e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1086 1185 CA_Lyso_139 CE1_Lyso_139 1 0.000000e+00 1.782702e-05 ; 0.402028 -1.782702e-05 9.999749e-01 9.999960e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1092 CA_Lyso_139 CE2_Lyso_139 1 0.000000e+00 1.782702e-05 ; 0.402028 -1.782702e-05 9.999749e-01 9.999960e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1093 CA_Lyso_139 CZ_Lyso_139 1 0.000000e+00 1.496652e-05 ; 0.396211 -1.496652e-05 9.999662e-01 9.993746e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1094 @@ -55570,11 +63667,16 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CA_Lyso_139 CA_Lyso_141 1 0.000000e+00 3.674208e-05 ; 0.427002 -3.674208e-05 9.999753e-01 3.988583e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1107 CA_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.149951e-05 ; 0.439188 -5.149951e-05 3.025681e-01 9.646186e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1108 CA_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.959299e-05 ; 0.405205 -1.959299e-05 5.019760e-03 1.174618e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1109 + CA_Lyso_139 CD_Lyso_141 1 0.000000e+00 4.682881e-06 ; 0.359647 -4.682881e-06 0.000000e+00 9.240082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1110 + CA_Lyso_139 OE1_Lyso_141 1 0.000000e+00 4.801333e-06 ; 0.360396 -4.801333e-06 0.000000e+00 3.997700e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1111 + CA_Lyso_139 NE2_Lyso_141 1 0.000000e+00 6.560125e-06 ; 0.369893 -6.560125e-06 0.000000e+00 1.533717e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1087 1112 CA_Lyso_139 C_Lyso_141 1 0.000000e+00 1.935280e-05 ; 0.404789 -1.935280e-05 6.228225e-02 1.966275e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1113 + CA_Lyso_139 O_Lyso_141 1 0.000000e+00 2.332718e-06 ; 0.339356 -2.332718e-06 0.000000e+00 2.600076e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1114 CA_Lyso_139 N_Lyso_142 1 1.116213e-02 9.437617e-05 ; 0.451356 3.300438e-01 8.256500e-01 1.275860e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1087 1115 CA_Lyso_139 CA_Lyso_142 1 1.859930e-02 3.536411e-04 ; 0.516628 2.445515e-01 9.698747e-01 8.770122e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1116 CA_Lyso_139 CB_Lyso_142 1 2.175042e-02 6.687915e-04 ; 0.559720 1.768417e-01 3.521808e-01 1.171938e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1117 CA_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.147148e-04 ; 0.469499 -1.147148e-04 1.032113e-02 4.830875e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1087 1118 + CA_Lyso_139 CG2_Lyso_142 1 0.000000e+00 1.380224e-05 ; 0.393546 -1.380224e-05 0.000000e+00 9.373075e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1119 CA_Lyso_139 C_Lyso_142 1 1.225580e-02 1.125475e-04 ; 0.457614 3.336474e-01 8.849345e-01 2.227850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1120 CA_Lyso_139 O_Lyso_142 1 7.651111e-03 4.851916e-05 ; 0.430227 3.016308e-01 4.779143e-01 5.209725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1121 CA_Lyso_139 N_Lyso_143 1 1.031278e-02 8.639766e-05 ; 0.450666 3.077439e-01 5.375719e-01 7.525750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1087 1122 @@ -55587,8 +63689,6 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CA_Lyso_139 CA_Lyso_146 1 1.203912e-02 1.065741e-04 ; 0.454823 3.399994e-01 9.999875e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1149 CA_Lyso_139 CB_Lyso_146 1 1.309005e-03 1.259923e-06 ; 0.314220 3.399998e-01 9.999954e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1150 CA_Lyso_139 C_Lyso_146 1 1.494802e-02 2.056742e-04 ; 0.489515 2.715988e-01 2.681469e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1151 - CA_Lyso_139 CE_Lyso_147 1 0.000000e+00 3.429289e-05 ; 0.424555 -3.429289e-05 8.653700e-04 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1158 - CA_Lyso_139 CG1_Lyso_150 1 0.000000e+00 3.185667e-05 ; 0.421956 -3.185667e-05 1.428195e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1183 CA_Lyso_139 CD_Lyso_150 1 1.844383e-02 2.994777e-04 ; 0.503213 2.839734e-01 3.402412e-01 2.273000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1185 CB_Lyso_139 CZ_Lyso_139 1 0.000000e+00 6.830192e-06 ; 0.371139 -6.830192e-06 9.999951e-01 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1094 CB_Lyso_139 CA_Lyso_140 1 0.000000e+00 3.492844e-05 ; 0.425205 -3.492844e-05 1.000000e+00 9.999972e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1099 @@ -55597,12 +63697,28 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CB_Lyso_139 OD1_Lyso_140 1 0.000000e+00 6.193657e-06 ; 0.368125 -6.193657e-06 1.418050e-01 4.839312e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1102 CB_Lyso_139 ND2_Lyso_140 1 1.459801e-03 5.665245e-06 ; 0.396419 9.403910e-02 3.035633e-01 4.970123e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1088 1103 CB_Lyso_139 C_Lyso_140 1 0.000000e+00 5.897328e-06 ; 0.366624 -5.897328e-06 2.510360e-03 5.695636e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1104 + CB_Lyso_139 O_Lyso_140 1 0.000000e+00 1.925425e-06 ; 0.333972 -1.925425e-06 0.000000e+00 2.315988e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1105 + CB_Lyso_139 N_Lyso_141 1 0.000000e+00 3.102044e-06 ; 0.347513 -3.102044e-06 0.000000e+00 8.623178e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1088 1106 + CB_Lyso_139 CA_Lyso_141 1 0.000000e+00 2.595347e-05 ; 0.414810 -2.595347e-05 0.000000e+00 1.215614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1107 + CB_Lyso_139 CB_Lyso_141 1 0.000000e+00 1.179052e-05 ; 0.388414 -1.179052e-05 0.000000e+00 6.011171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1108 + CB_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.598161e-05 ; 0.398384 -1.598161e-05 0.000000e+00 7.397802e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1109 + CB_Lyso_139 CD_Lyso_141 1 0.000000e+00 3.633019e-06 ; 0.352119 -3.633019e-06 0.000000e+00 1.943671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1110 + CB_Lyso_139 OE1_Lyso_141 1 0.000000e+00 2.821454e-06 ; 0.344778 -2.821454e-06 0.000000e+00 9.755647e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1111 + CB_Lyso_139 NE2_Lyso_141 1 0.000000e+00 5.725623e-06 ; 0.365723 -5.725623e-06 0.000000e+00 2.304957e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1088 1112 + CB_Lyso_139 C_Lyso_141 1 0.000000e+00 3.623086e-06 ; 0.352038 -3.623086e-06 0.000000e+00 2.514653e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1113 + CB_Lyso_139 O_Lyso_141 1 0.000000e+00 2.551477e-06 ; 0.341900 -2.551477e-06 0.000000e+00 3.244943e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1114 + CB_Lyso_139 N_Lyso_142 1 0.000000e+00 4.129664e-06 ; 0.355899 -4.129664e-06 0.000000e+00 3.230122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1088 1115 + CB_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.613925e-05 ; 0.398710 -1.613925e-05 0.000000e+00 1.603268e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1116 + CB_Lyso_139 CB_Lyso_142 1 0.000000e+00 2.129883e-05 ; 0.408034 -2.129883e-05 0.000000e+00 1.376304e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1117 + CB_Lyso_139 OG1_Lyso_142 1 0.000000e+00 4.090010e-06 ; 0.355613 -4.090010e-06 0.000000e+00 6.147162e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1088 1118 + CB_Lyso_139 CG2_Lyso_142 1 0.000000e+00 1.862135e-05 ; 0.403491 -1.862135e-05 0.000000e+00 1.096070e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1119 CB_Lyso_139 CA_Lyso_143 1 2.219062e-02 4.076292e-04 ; 0.513668 3.020047e-01 4.813645e-01 1.207165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1123 CB_Lyso_139 CB_Lyso_143 1 4.800072e-03 7.051093e-05 ; 0.494882 8.169191e-02 6.939473e-03 1.014992e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1124 + CB_Lyso_139 CG_Lyso_143 1 0.000000e+00 1.566816e-05 ; 0.397727 -1.566816e-05 0.000000e+00 3.946952e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1125 + CB_Lyso_139 CD_Lyso_143 1 0.000000e+00 5.408269e-06 ; 0.363989 -5.408269e-06 0.000000e+00 7.301187e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1126 CB_Lyso_139 CA_Lyso_146 1 1.985751e-02 2.948089e-04 ; 0.495758 3.343866e-01 8.976134e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1149 CB_Lyso_139 CB_Lyso_146 1 3.432710e-03 8.664341e-06 ; 0.368992 3.399998e-01 9.999959e-01 2.500250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1150 CB_Lyso_139 C_Lyso_146 1 4.567052e-03 4.775630e-05 ; 0.467627 1.091896e-01 1.177942e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1151 - CB_Lyso_139 CG_Lyso_147 1 0.000000e+00 1.931860e-05 ; 0.404729 -1.931860e-05 2.783625e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1156 CB_Lyso_139 CG1_Lyso_150 1 1.025030e-02 1.586888e-04 ; 0.499231 1.655261e-01 3.482782e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1183 CB_Lyso_139 CD_Lyso_150 1 9.401271e-03 6.952228e-05 ; 0.441390 3.178258e-01 6.526657e-01 2.500500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1185 CG_Lyso_139 OH_Lyso_139 1 0.000000e+00 1.313316e-06 ; 0.323492 -1.313316e-06 1.000000e+00 9.999916e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1089 1095 @@ -55613,36 +63729,60 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CG_Lyso_139 CG_Lyso_140 1 0.000000e+00 5.320134e-06 ; 0.363491 -5.320134e-06 4.038006e-02 1.181347e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1101 CG_Lyso_139 OD1_Lyso_140 1 0.000000e+00 5.760483e-06 ; 0.365908 -5.760483e-06 3.245206e-02 1.106412e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1102 CG_Lyso_139 ND2_Lyso_140 1 2.108319e-03 1.014727e-05 ; 0.410899 1.095123e-01 9.598425e-02 1.166832e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1103 + CG_Lyso_139 C_Lyso_140 1 0.000000e+00 2.012720e-06 ; 0.335209 -2.012720e-06 0.000000e+00 1.247112e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1104 + CG_Lyso_139 O_Lyso_140 1 0.000000e+00 7.990853e-07 ; 0.310372 -7.990853e-07 0.000000e+00 1.059284e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1105 + CG_Lyso_139 N_Lyso_141 1 0.000000e+00 4.596205e-07 ; 0.296392 -4.596205e-07 0.000000e+00 6.022772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1089 1106 + CG_Lyso_139 CA_Lyso_141 1 0.000000e+00 5.962520e-06 ; 0.366960 -5.962520e-06 0.000000e+00 1.733068e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1107 + CG_Lyso_139 CB_Lyso_141 1 0.000000e+00 2.669175e-06 ; 0.343187 -2.669175e-06 0.000000e+00 1.072460e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1108 + CG_Lyso_139 CG_Lyso_141 1 0.000000e+00 3.181715e-06 ; 0.348248 -3.181715e-06 0.000000e+00 1.886155e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1109 + CG_Lyso_139 CD_Lyso_141 1 0.000000e+00 2.851885e-06 ; 0.345086 -2.851885e-06 0.000000e+00 2.726550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1110 + CG_Lyso_139 OE1_Lyso_141 1 0.000000e+00 9.043282e-07 ; 0.313589 -9.043282e-07 0.000000e+00 2.657817e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1111 + CG_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.193134e-06 ; 0.320916 -1.193134e-06 0.000000e+00 7.136032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1112 + CG_Lyso_139 O_Lyso_141 1 0.000000e+00 9.911481e-07 ; 0.315994 -9.911481e-07 0.000000e+00 5.282480e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1114 + CG_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.375634e-05 ; 0.393437 -1.375634e-05 0.000000e+00 2.051130e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1116 + CG_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.472111e-05 ; 0.395666 -1.472111e-05 0.000000e+00 3.326757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1117 + CG_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.173351e-06 ; 0.320469 -1.173351e-06 0.000000e+00 1.724782e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1089 1118 + CG_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.458465e-06 ; 0.364269 -5.458465e-06 0.000000e+00 3.971207e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1119 CG_Lyso_139 CA_Lyso_143 1 1.170424e-02 1.204104e-04 ; 0.466359 2.844215e-01 3.431877e-01 5.115125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1123 CG_Lyso_139 CB_Lyso_143 1 5.025669e-03 4.094658e-05 ; 0.448577 1.542091e-01 2.801244e-02 3.956475e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1124 - CG_Lyso_139 C_Lyso_143 1 0.000000e+00 4.825091e-06 ; 0.360544 -4.825091e-06 5.297500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1127 + CG_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.898301e-06 ; 0.366629 -5.898301e-06 0.000000e+00 2.118592e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1125 + CG_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.003654e-06 ; 0.367171 -6.003654e-06 0.000000e+00 2.397667e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1126 CG_Lyso_139 CA_Lyso_146 1 1.265193e-02 1.287536e-04 ; 0.465515 3.108096e-01 5.702386e-01 9.267500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1149 CG_Lyso_139 CB_Lyso_146 1 3.026227e-03 6.742368e-06 ; 0.361398 3.395709e-01 9.917770e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1150 CG_Lyso_139 C_Lyso_146 1 5.183890e-03 3.061331e-05 ; 0.425150 2.194529e-01 9.830845e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1151 - CG_Lyso_139 O_Lyso_146 1 0.000000e+00 1.172919e-06 ; 0.320459 -1.172919e-06 9.329500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1152 CG_Lyso_139 N_Lyso_147 1 1.826423e-03 9.188347e-06 ; 0.413942 9.076231e-02 8.262807e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1089 1153 CG_Lyso_139 CA_Lyso_147 1 1.163893e-02 1.577642e-04 ; 0.488295 2.146631e-01 8.965265e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1154 - CG_Lyso_139 CB_Lyso_147 1 0.000000e+00 7.790254e-06 ; 0.375229 -7.790254e-06 3.201450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1155 CG_Lyso_139 CG_Lyso_147 1 8.016618e-03 7.296878e-05 ; 0.456938 2.201838e-01 9.970095e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1156 - CG_Lyso_139 CD_Lyso_147 1 0.000000e+00 6.853838e-06 ; 0.371245 -6.853838e-06 8.422025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1157 CG_Lyso_139 CE_Lyso_147 1 6.009869e-03 5.514343e-05 ; 0.457550 1.637481e-01 3.365640e-02 2.620250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1158 - CG_Lyso_139 NZ_Lyso_147 1 0.000000e+00 3.779194e-06 ; 0.353278 -3.779194e-06 7.341250e-05 1.906500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1159 CG_Lyso_139 CG1_Lyso_150 1 7.667993e-03 7.104499e-05 ; 0.458292 2.069045e-01 7.721910e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1183 - CG_Lyso_139 CG2_Lyso_150 1 0.000000e+00 5.691241e-06 ; 0.365539 -5.691241e-06 3.787825e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1184 CG_Lyso_139 CD_Lyso_150 1 5.704622e-03 2.542781e-05 ; 0.405677 3.199519e-01 6.799218e-01 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1185 CD1_Lyso_139 C_Lyso_139 1 0.000000e+00 1.556641e-06 ; 0.328107 -1.556641e-06 9.999905e-01 8.980090e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1096 CD1_Lyso_139 O_Lyso_139 1 0.000000e+00 1.364735e-06 ; 0.324529 -1.364735e-06 9.995788e-01 2.811878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1097 CD1_Lyso_139 N_Lyso_140 1 0.000000e+00 9.645560e-06 ; 0.381968 -9.645560e-06 9.267802e-01 3.833549e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1098 CD1_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.281777e-05 ; 0.410383 -2.281777e-05 9.376556e-01 3.054365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1099 -CD1_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.582166e-05 ; 0.414634 -2.582166e-05 2.174424e-01 5.658881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1100 +CD1_Lyso_139 CB_Lyso_140 1 0.000000e+00 5.305663e-06 ; 0.363408 -5.305663e-06 0.000000e+00 5.561316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1100 CD1_Lyso_139 CG_Lyso_140 1 1.741313e-03 5.248621e-06 ; 0.380068 1.444270e-01 2.646859e-01 1.643457e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1101 CD1_Lyso_139 OD1_Lyso_140 1 6.054870e-04 6.515188e-07 ; 0.320113 1.406769e-01 2.064803e-01 1.377989e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1102 CD1_Lyso_139 ND2_Lyso_140 1 9.961374e-04 1.683370e-06 ; 0.345125 1.473665e-01 2.510475e-01 1.473052e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1090 1103 -CD1_Lyso_139 N_Lyso_143 1 0.000000e+00 3.035224e-06 ; 0.346883 -3.035224e-06 1.912500e-06 3.583250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1122 +CD1_Lyso_139 C_Lyso_140 1 0.000000e+00 2.441060e-06 ; 0.340642 -2.441060e-06 0.000000e+00 1.134755e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1104 +CD1_Lyso_139 O_Lyso_140 1 0.000000e+00 2.272281e-06 ; 0.338614 -2.272281e-06 0.000000e+00 1.080828e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1105 +CD1_Lyso_139 N_Lyso_141 1 0.000000e+00 8.827891e-07 ; 0.312959 -8.827891e-07 0.000000e+00 1.772047e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1106 +CD1_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.434592e-06 ; 0.381265 -9.434592e-06 0.000000e+00 4.892210e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1107 +CD1_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.314633e-06 ; 0.363460 -5.314633e-06 0.000000e+00 2.925788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1108 +CD1_Lyso_139 CG_Lyso_141 1 0.000000e+00 6.014230e-06 ; 0.367225 -6.014230e-06 0.000000e+00 3.333208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1109 +CD1_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.237238e-06 ; 0.321888 -1.237238e-06 0.000000e+00 1.076496e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1110 +CD1_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.175607e-06 ; 0.320520 -1.175607e-06 0.000000e+00 7.143932e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1111 +CD1_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.449329e-06 ; 0.340738 -2.449329e-06 0.000000e+00 1.419018e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1090 1112 +CD1_Lyso_139 C_Lyso_141 1 0.000000e+00 2.928751e-06 ; 0.345852 -2.928751e-06 0.000000e+00 3.308730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1113 +CD1_Lyso_139 O_Lyso_141 1 0.000000e+00 1.141083e-06 ; 0.319725 -1.141083e-06 0.000000e+00 6.740890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1114 +CD1_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.500236e-05 ; 0.396290 -1.500236e-05 0.000000e+00 3.830437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1116 +CD1_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.557609e-05 ; 0.397531 -1.557609e-05 0.000000e+00 5.106807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1117 +CD1_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.199884e-06 ; 0.321066 -1.199884e-06 0.000000e+00 2.007940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1090 1118 +CD1_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.108067e-06 ; 0.362261 -5.108067e-06 0.000000e+00 5.725070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1090 1119 CD1_Lyso_139 CA_Lyso_143 1 8.236236e-03 6.414971e-05 ; 0.445223 2.643643e-01 2.332999e-01 8.406600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1123 CD1_Lyso_139 CB_Lyso_143 1 4.197137e-03 2.168314e-05 ; 0.415778 2.031067e-01 7.177724e-02 1.105340e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1124 CD1_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.599115e-06 ; 0.365042 -5.599115e-06 3.926735e-03 4.062855e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1125 -CD1_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.039419e-06 ; 0.376214 -8.039419e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1126 +CD1_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.460969e-06 ; 0.369424 -6.460969e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1126 CD1_Lyso_139 C_Lyso_143 1 1.375574e-03 5.952491e-06 ; 0.403679 7.947106e-02 6.649162e-03 1.531000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1127 CD1_Lyso_139 O_Lyso_143 1 1.386229e-03 3.090088e-06 ; 0.361429 1.554674e-01 2.869894e-02 8.445000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1128 CD1_Lyso_139 CA_Lyso_146 1 6.084751e-03 2.726259e-05 ; 0.406026 3.395146e-01 9.907028e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1149 @@ -55664,15 +63804,29 @@ CD2_Lyso_139 C_Lyso_139 1 0.000000e+00 1.556641e-06 ; 0.328107 -1.556641e- CD2_Lyso_139 O_Lyso_139 1 0.000000e+00 1.364735e-06 ; 0.324529 -1.364735e-06 9.995788e-01 2.811878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1097 CD2_Lyso_139 N_Lyso_140 1 0.000000e+00 9.645560e-06 ; 0.381968 -9.645560e-06 9.267802e-01 3.833549e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1098 CD2_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.281777e-05 ; 0.410383 -2.281777e-05 9.376556e-01 3.054365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1099 -CD2_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.582166e-05 ; 0.414634 -2.582166e-05 2.174424e-01 5.658881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1100 +CD2_Lyso_139 CB_Lyso_140 1 0.000000e+00 5.305663e-06 ; 0.363408 -5.305663e-06 0.000000e+00 5.561316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1100 CD2_Lyso_139 CG_Lyso_140 1 1.741313e-03 5.248621e-06 ; 0.380068 1.444270e-01 2.646859e-01 1.643457e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1101 CD2_Lyso_139 OD1_Lyso_140 1 6.054870e-04 6.515188e-07 ; 0.320113 1.406769e-01 2.064803e-01 1.377989e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1102 CD2_Lyso_139 ND2_Lyso_140 1 9.961374e-04 1.683370e-06 ; 0.345125 1.473665e-01 2.510475e-01 1.473052e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1091 1103 -CD2_Lyso_139 N_Lyso_143 1 0.000000e+00 3.035224e-06 ; 0.346883 -3.035224e-06 1.912500e-06 3.583250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1122 +CD2_Lyso_139 C_Lyso_140 1 0.000000e+00 2.441060e-06 ; 0.340642 -2.441060e-06 0.000000e+00 1.134755e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1104 +CD2_Lyso_139 O_Lyso_140 1 0.000000e+00 2.272281e-06 ; 0.338614 -2.272281e-06 0.000000e+00 1.080828e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1105 +CD2_Lyso_139 N_Lyso_141 1 0.000000e+00 8.827891e-07 ; 0.312959 -8.827891e-07 0.000000e+00 1.772047e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1106 +CD2_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.434592e-06 ; 0.381265 -9.434592e-06 0.000000e+00 4.892210e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1107 +CD2_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.314633e-06 ; 0.363460 -5.314633e-06 0.000000e+00 2.925788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1108 +CD2_Lyso_139 CG_Lyso_141 1 0.000000e+00 6.014230e-06 ; 0.367225 -6.014230e-06 0.000000e+00 3.333208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1109 +CD2_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.237238e-06 ; 0.321888 -1.237238e-06 0.000000e+00 1.076496e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1110 +CD2_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.175607e-06 ; 0.320520 -1.175607e-06 0.000000e+00 7.143932e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1111 +CD2_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.449329e-06 ; 0.340738 -2.449329e-06 0.000000e+00 1.419018e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1091 1112 +CD2_Lyso_139 C_Lyso_141 1 0.000000e+00 2.928751e-06 ; 0.345852 -2.928751e-06 0.000000e+00 3.308730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1113 +CD2_Lyso_139 O_Lyso_141 1 0.000000e+00 1.141083e-06 ; 0.319725 -1.141083e-06 0.000000e+00 6.740890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1114 +CD2_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.500236e-05 ; 0.396290 -1.500236e-05 0.000000e+00 3.830437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1116 +CD2_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.557609e-05 ; 0.397531 -1.557609e-05 0.000000e+00 5.106807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1117 +CD2_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.199884e-06 ; 0.321066 -1.199884e-06 0.000000e+00 2.007940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1091 1118 +CD2_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.108067e-06 ; 0.362261 -5.108067e-06 0.000000e+00 5.725070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1091 1119 CD2_Lyso_139 CA_Lyso_143 1 8.236236e-03 6.414971e-05 ; 0.445223 2.643643e-01 2.332999e-01 8.406600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1123 CD2_Lyso_139 CB_Lyso_143 1 4.197137e-03 2.168314e-05 ; 0.415778 2.031067e-01 7.177724e-02 1.105340e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1124 CD2_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.599115e-06 ; 0.365042 -5.599115e-06 3.926735e-03 4.062855e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1125 -CD2_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.039419e-06 ; 0.376214 -8.039419e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1126 +CD2_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.460969e-06 ; 0.369424 -6.460969e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1126 CD2_Lyso_139 C_Lyso_143 1 1.375574e-03 5.952491e-06 ; 0.403679 7.947106e-02 6.649162e-03 1.531000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1127 CD2_Lyso_139 O_Lyso_143 1 1.386229e-03 3.090088e-06 ; 0.361429 1.554674e-01 2.869894e-02 8.445000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1128 CD2_Lyso_139 CA_Lyso_146 1 6.084751e-03 2.726259e-05 ; 0.406026 3.395146e-01 9.907028e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1149 @@ -55692,17 +63846,32 @@ CD2_Lyso_139 CG2_Lyso_150 1 4.647851e-03 2.226917e-05 ; 0.410590 2.425159e- CD2_Lyso_139 CD_Lyso_150 1 1.206776e-03 1.111318e-06 ; 0.311914 3.276080e-01 7.878446e-01 2.574500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1091 1185 CE1_Lyso_139 C_Lyso_139 1 1.223117e-03 5.170818e-06 ; 0.402113 7.232977e-02 9.319446e-01 2.317033e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1096 CE1_Lyso_139 O_Lyso_139 1 1.101673e-03 2.418099e-06 ; 0.360499 1.254790e-01 8.248945e-01 7.375202e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1097 -CE1_Lyso_139 N_Lyso_140 1 0.000000e+00 1.268527e-05 ; 0.390788 -1.268527e-05 1.284245e-02 9.942074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1098 -CE1_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.840112e-05 ; 0.417937 -2.840112e-05 1.344517e-01 1.243090e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1099 +CE1_Lyso_139 N_Lyso_140 1 0.000000e+00 1.200382e-06 ; 0.321078 -1.200382e-06 0.000000e+00 9.827980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1098 +CE1_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.060745e-05 ; 0.385006 -1.060745e-05 0.000000e+00 1.217983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1099 CE1_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.891151e-06 ; 0.345480 -2.891151e-06 3.090302e-03 2.105498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1100 CE1_Lyso_139 CG_Lyso_140 1 1.706376e-03 8.959203e-06 ; 0.416901 8.124942e-02 3.684452e-02 7.715672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1101 CE1_Lyso_139 OD1_Lyso_140 1 8.278227e-04 1.626662e-06 ; 0.353910 1.053216e-01 6.048515e-02 7.970385e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1102 CE1_Lyso_139 ND2_Lyso_140 1 1.391920e-03 4.749401e-06 ; 0.388005 1.019834e-01 6.474311e-02 9.097475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1103 +CE1_Lyso_139 C_Lyso_140 1 0.000000e+00 1.870376e-06 ; 0.333166 -1.870376e-06 0.000000e+00 5.307840e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1104 +CE1_Lyso_139 O_Lyso_140 1 0.000000e+00 1.528280e-06 ; 0.327605 -1.528280e-06 0.000000e+00 8.039003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1105 +CE1_Lyso_139 N_Lyso_141 1 0.000000e+00 5.987826e-07 ; 0.302998 -5.987826e-07 0.000000e+00 8.737740e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1106 +CE1_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.940385e-06 ; 0.382928 -9.940385e-06 0.000000e+00 4.340974e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1107 +CE1_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.986374e-06 ; 0.367082 -5.986374e-06 0.000000e+00 2.986771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1108 +CE1_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.728803e-06 ; 0.374981 -7.728803e-06 0.000000e+00 3.416052e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1109 +CE1_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.956900e-06 ; 0.334424 -1.956900e-06 0.000000e+00 1.549878e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1110 +CE1_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.707900e-06 ; 0.330653 -1.707900e-06 0.000000e+00 1.067025e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1111 +CE1_Lyso_139 NE2_Lyso_141 1 0.000000e+00 4.097955e-06 ; 0.355670 -4.097955e-06 0.000000e+00 1.808726e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1112 +CE1_Lyso_139 C_Lyso_141 1 0.000000e+00 2.901097e-06 ; 0.345579 -2.901097e-06 0.000000e+00 3.086192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1113 +CE1_Lyso_139 O_Lyso_141 1 0.000000e+00 9.846393e-07 ; 0.315820 -9.846393e-07 0.000000e+00 5.017340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1114 +CE1_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.506346e-05 ; 0.396424 -1.506346e-05 0.000000e+00 3.949575e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1116 +CE1_Lyso_139 CB_Lyso_142 1 0.000000e+00 6.864581e-06 ; 0.371294 -6.864581e-06 0.000000e+00 6.479220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1117 +CE1_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.238622e-06 ; 0.321918 -1.238622e-06 0.000000e+00 2.506900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1092 1118 +CE1_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.069990e-06 ; 0.362035 -5.069990e-06 0.000000e+00 7.780762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1119 CE1_Lyso_139 CA_Lyso_143 1 6.172817e-03 3.982061e-05 ; 0.431457 2.392207e-01 1.438105e-01 1.244457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1123 CE1_Lyso_139 CB_Lyso_143 1 1.961795e-03 6.279674e-06 ; 0.383896 1.532182e-01 2.782337e-02 1.458712e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1092 1124 +CE1_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.554656e-06 ; 0.369867 -6.554656e-06 0.000000e+00 4.579955e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1092 1126 CE1_Lyso_139 C_Lyso_143 1 1.748872e-03 6.420920e-06 ; 0.392771 1.190855e-01 1.425029e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1127 CE1_Lyso_139 O_Lyso_143 1 1.309913e-03 2.206395e-06 ; 0.344937 1.944204e-01 6.072886e-02 1.887250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1128 -CE1_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.288356e-05 ; 0.410482 -2.288356e-05 1.043000e-05 1.433550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1130 CE1_Lyso_139 CA_Lyso_146 1 7.747870e-03 4.549255e-05 ; 0.424743 3.298864e-01 8.231536e-01 4.324250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1149 CE1_Lyso_139 CB_Lyso_146 1 3.711575e-03 1.022349e-05 ; 0.374404 3.368659e-01 9.414748e-01 7.365500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1150 CE1_Lyso_139 C_Lyso_146 1 1.948287e-03 2.913088e-06 ; 0.338156 3.257558e-01 7.602595e-01 2.498750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1151 @@ -55715,7 +63884,6 @@ CE1_Lyso_139 CD_Lyso_147 1 5.047370e-03 1.976538e-05 ; 0.397015 3.222295e- CE1_Lyso_139 CE_Lyso_147 1 2.727868e-03 6.007494e-06 ; 0.360699 3.096659e-01 5.578256e-01 1.926350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1158 CE1_Lyso_139 NZ_Lyso_147 1 2.149319e-03 6.692796e-06 ; 0.382136 1.725576e-01 3.987387e-02 1.517700e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1159 CE1_Lyso_139 C_Lyso_147 1 4.683692e-03 2.738753e-05 ; 0.424451 2.002459e-01 6.793274e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1160 -CE1_Lyso_139 O_Lyso_147 1 0.000000e+00 8.732945e-07 ; 0.312678 -8.732945e-07 9.985400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1161 CE1_Lyso_139 CA_Lyso_150 1 1.202254e-02 1.462638e-04 ; 0.479575 2.470563e-01 1.672137e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1181 CE1_Lyso_139 CB_Lyso_150 1 4.108565e-03 1.297663e-05 ; 0.383041 3.252060e-01 7.522583e-01 1.915000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1182 CE1_Lyso_139 CG1_Lyso_150 1 2.754510e-03 5.820588e-06 ; 0.358223 3.258830e-01 7.621221e-01 2.738750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1183 @@ -55723,17 +63891,32 @@ CE1_Lyso_139 CG2_Lyso_150 1 2.494797e-03 5.539471e-06 ; 0.361193 2.808937e- CE1_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e-01 7.806116e-01 1.008225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1185 CE2_Lyso_139 C_Lyso_139 1 1.223117e-03 5.170818e-06 ; 0.402113 7.232977e-02 9.319446e-01 2.317033e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1096 CE2_Lyso_139 O_Lyso_139 1 1.101673e-03 2.418099e-06 ; 0.360499 1.254790e-01 8.248945e-01 7.375202e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1097 -CE2_Lyso_139 N_Lyso_140 1 0.000000e+00 1.268527e-05 ; 0.390788 -1.268527e-05 1.284245e-02 9.942074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1098 -CE2_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.840112e-05 ; 0.417937 -2.840112e-05 1.344517e-01 1.243090e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1099 +CE2_Lyso_139 N_Lyso_140 1 0.000000e+00 1.200382e-06 ; 0.321078 -1.200382e-06 0.000000e+00 9.827980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1098 +CE2_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.060745e-05 ; 0.385006 -1.060745e-05 0.000000e+00 1.217983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1099 CE2_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.891151e-06 ; 0.345480 -2.891151e-06 3.090302e-03 2.105498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1100 CE2_Lyso_139 CG_Lyso_140 1 1.706376e-03 8.959203e-06 ; 0.416901 8.124942e-02 3.684452e-02 7.715672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1101 CE2_Lyso_139 OD1_Lyso_140 1 8.278227e-04 1.626662e-06 ; 0.353910 1.053216e-01 6.048515e-02 7.970385e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1102 CE2_Lyso_139 ND2_Lyso_140 1 1.391920e-03 4.749401e-06 ; 0.388005 1.019834e-01 6.474311e-02 9.097475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1103 +CE2_Lyso_139 C_Lyso_140 1 0.000000e+00 1.870376e-06 ; 0.333166 -1.870376e-06 0.000000e+00 5.307840e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1104 +CE2_Lyso_139 O_Lyso_140 1 0.000000e+00 1.528280e-06 ; 0.327605 -1.528280e-06 0.000000e+00 8.039003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1105 +CE2_Lyso_139 N_Lyso_141 1 0.000000e+00 5.987826e-07 ; 0.302998 -5.987826e-07 0.000000e+00 8.737740e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1106 +CE2_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.940385e-06 ; 0.382928 -9.940385e-06 0.000000e+00 4.340974e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1107 +CE2_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.986374e-06 ; 0.367082 -5.986374e-06 0.000000e+00 2.986771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1108 +CE2_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.728803e-06 ; 0.374981 -7.728803e-06 0.000000e+00 3.416052e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1109 +CE2_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.956900e-06 ; 0.334424 -1.956900e-06 0.000000e+00 1.549878e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1110 +CE2_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.707900e-06 ; 0.330653 -1.707900e-06 0.000000e+00 1.067025e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1111 +CE2_Lyso_139 NE2_Lyso_141 1 0.000000e+00 4.097955e-06 ; 0.355670 -4.097955e-06 0.000000e+00 1.808726e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1112 +CE2_Lyso_139 C_Lyso_141 1 0.000000e+00 2.901097e-06 ; 0.345579 -2.901097e-06 0.000000e+00 3.086192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1113 +CE2_Lyso_139 O_Lyso_141 1 0.000000e+00 9.846393e-07 ; 0.315820 -9.846393e-07 0.000000e+00 5.017340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1114 +CE2_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.506346e-05 ; 0.396424 -1.506346e-05 0.000000e+00 3.949575e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1116 +CE2_Lyso_139 CB_Lyso_142 1 0.000000e+00 6.864581e-06 ; 0.371294 -6.864581e-06 0.000000e+00 6.479220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1117 +CE2_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.238622e-06 ; 0.321918 -1.238622e-06 0.000000e+00 2.506900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1093 1118 +CE2_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.069990e-06 ; 0.362035 -5.069990e-06 0.000000e+00 7.780762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1119 CE2_Lyso_139 CA_Lyso_143 1 6.172817e-03 3.982061e-05 ; 0.431457 2.392207e-01 1.438105e-01 1.244457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1123 CE2_Lyso_139 CB_Lyso_143 1 1.961795e-03 6.279674e-06 ; 0.383896 1.532182e-01 2.782337e-02 1.458712e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1093 1124 +CE2_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.554656e-06 ; 0.369867 -6.554656e-06 0.000000e+00 4.579955e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1093 1126 CE2_Lyso_139 C_Lyso_143 1 1.748872e-03 6.420920e-06 ; 0.392771 1.190855e-01 1.425029e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1127 CE2_Lyso_139 O_Lyso_143 1 1.309913e-03 2.206395e-06 ; 0.344937 1.944204e-01 6.072886e-02 1.887250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1128 -CE2_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.288356e-05 ; 0.410482 -2.288356e-05 1.043000e-05 1.433550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1130 CE2_Lyso_139 CA_Lyso_146 1 7.747870e-03 4.549255e-05 ; 0.424743 3.298864e-01 8.231536e-01 4.324250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1149 CE2_Lyso_139 CB_Lyso_146 1 3.711575e-03 1.022349e-05 ; 0.374404 3.368659e-01 9.414748e-01 7.365500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1150 CE2_Lyso_139 C_Lyso_146 1 1.948287e-03 2.913088e-06 ; 0.338156 3.257558e-01 7.602595e-01 2.498750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1151 @@ -55746,7 +63929,6 @@ CE2_Lyso_139 CD_Lyso_147 1 5.047370e-03 1.976538e-05 ; 0.397015 3.222295e- CE2_Lyso_139 CE_Lyso_147 1 2.727868e-03 6.007494e-06 ; 0.360699 3.096659e-01 5.578256e-01 1.926350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1158 CE2_Lyso_139 NZ_Lyso_147 1 2.149319e-03 6.692796e-06 ; 0.382136 1.725576e-01 3.987387e-02 1.517700e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1159 CE2_Lyso_139 C_Lyso_147 1 4.683692e-03 2.738753e-05 ; 0.424451 2.002459e-01 6.793274e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1160 -CE2_Lyso_139 O_Lyso_147 1 0.000000e+00 8.732945e-07 ; 0.312678 -8.732945e-07 9.985400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1161 CE2_Lyso_139 CA_Lyso_150 1 1.202254e-02 1.462638e-04 ; 0.479575 2.470563e-01 1.672137e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1181 CE2_Lyso_139 CB_Lyso_150 1 4.108565e-03 1.297663e-05 ; 0.383041 3.252060e-01 7.522583e-01 1.915000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1182 CE2_Lyso_139 CG1_Lyso_150 1 2.754510e-03 5.820588e-06 ; 0.358223 3.258830e-01 7.621221e-01 2.738750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1183 @@ -55754,11 +63936,31 @@ CE2_Lyso_139 CG2_Lyso_150 1 2.494797e-03 5.539471e-06 ; 0.361193 2.808937e- CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e-01 7.806116e-01 1.008225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1185 CZ_Lyso_139 C_Lyso_139 1 0.000000e+00 3.191081e-06 ; 0.348333 -3.191081e-06 3.997453e-02 2.471021e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1096 CZ_Lyso_139 O_Lyso_139 1 1.174090e-03 4.076632e-06 ; 0.389135 8.453591e-02 7.889540e-02 1.550913e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1097 - CZ_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.105794e-05 ; 0.386343 -1.105794e-05 3.010675e-04 4.472121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1099 - CZ_Lyso_139 ND2_Lyso_140 1 0.000000e+00 4.246216e-06 ; 0.356725 -4.246216e-06 8.649750e-05 5.505030e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1103 + CZ_Lyso_139 N_Lyso_140 1 0.000000e+00 6.862203e-07 ; 0.306459 -6.862203e-07 0.000000e+00 1.764842e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1094 1098 + CZ_Lyso_139 CA_Lyso_140 1 0.000000e+00 7.934510e-06 ; 0.375803 -7.934510e-06 3.010675e-04 4.472121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1099 + CZ_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.822464e-06 ; 0.344788 -2.822464e-06 0.000000e+00 8.137497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1100 + CZ_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.013075e-06 ; 0.346671 -3.013075e-06 0.000000e+00 4.091332e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1101 + CZ_Lyso_139 OD1_Lyso_140 1 0.000000e+00 9.722138e-07 ; 0.315486 -9.722138e-07 0.000000e+00 4.547570e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1102 + CZ_Lyso_139 ND2_Lyso_140 1 0.000000e+00 3.129500e-06 ; 0.347768 -3.129500e-06 8.649750e-05 5.505030e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1103 + CZ_Lyso_139 C_Lyso_140 1 0.000000e+00 1.338723e-06 ; 0.324009 -1.338723e-06 0.000000e+00 2.119220e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1104 + CZ_Lyso_139 O_Lyso_140 1 0.000000e+00 2.172065e-06 ; 0.337344 -2.172065e-06 0.000000e+00 5.405127e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1105 + CZ_Lyso_139 N_Lyso_141 1 0.000000e+00 1.623053e-06 ; 0.329251 -1.623053e-06 0.000000e+00 2.371977e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1094 1106 + CZ_Lyso_139 CA_Lyso_141 1 0.000000e+00 7.771250e-06 ; 0.375152 -7.771250e-06 0.000000e+00 2.660391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1107 + CZ_Lyso_139 CB_Lyso_141 1 0.000000e+00 4.133297e-06 ; 0.355925 -4.133297e-06 0.000000e+00 1.931938e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1108 + CZ_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.416383e-06 ; 0.357895 -4.416383e-06 0.000000e+00 2.290535e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1109 + CZ_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.203539e-06 ; 0.321148 -1.203539e-06 0.000000e+00 1.051915e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1110 + CZ_Lyso_139 OE1_Lyso_141 1 0.000000e+00 6.095613e-07 ; 0.303448 -6.095613e-07 0.000000e+00 9.447417e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1111 + CZ_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.994178e-06 ; 0.334950 -1.994178e-06 0.000000e+00 1.494212e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1112 + CZ_Lyso_139 C_Lyso_141 1 0.000000e+00 2.633563e-06 ; 0.342804 -2.633563e-06 0.000000e+00 1.573590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1113 + CZ_Lyso_139 O_Lyso_141 1 0.000000e+00 9.446173e-07 ; 0.314730 -9.446173e-07 0.000000e+00 3.655595e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1114 + CZ_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.435414e-05 ; 0.394834 -1.435414e-05 0.000000e+00 2.767792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1116 + CZ_Lyso_139 CB_Lyso_142 1 0.000000e+00 5.397360e-06 ; 0.363928 -5.397360e-06 0.000000e+00 6.295012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1117 + CZ_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.245399e-06 ; 0.322064 -1.245399e-06 0.000000e+00 2.606157e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1094 1118 + CZ_Lyso_139 CG2_Lyso_142 1 0.000000e+00 2.630326e-06 ; 0.342768 -2.630326e-06 0.000000e+00 8.215022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1119 CZ_Lyso_139 CA_Lyso_143 1 7.220708e-03 5.690094e-05 ; 0.446091 2.290763e-01 1.183079e-01 1.202300e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1123 CZ_Lyso_139 CB_Lyso_143 1 3.428268e-03 1.612827e-05 ; 0.409341 1.821805e-01 4.798511e-02 1.185232e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1124 - CZ_Lyso_139 CG_Lyso_143 1 0.000000e+00 9.818873e-06 ; 0.382536 -9.818873e-06 2.641500e-05 3.883250e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1125 + CZ_Lyso_139 CG_Lyso_143 1 0.000000e+00 6.414166e-06 ; 0.369200 -6.414166e-06 2.641500e-05 3.883250e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1125 + CZ_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.387327e-06 ; 0.369071 -6.387327e-06 0.000000e+00 3.762742e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1126 CZ_Lyso_139 C_Lyso_143 1 1.636628e-03 7.829307e-06 ; 0.410483 8.552963e-02 7.471335e-03 2.514000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1127 CZ_Lyso_139 O_Lyso_143 1 1.150702e-03 2.486277e-06 ; 0.359554 1.331424e-01 1.867656e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1128 CZ_Lyso_139 CA_Lyso_146 1 9.559971e-03 9.438335e-05 ; 0.463169 2.420794e-01 1.519428e-01 4.983000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1149 @@ -55777,10 +63979,23 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CZ_Lyso_139 CG1_Lyso_150 1 5.966171e-03 3.741868e-05 ; 0.429436 2.378170e-01 1.399779e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1183 CZ_Lyso_139 CG2_Lyso_150 1 4.088514e-03 1.731875e-05 ; 0.402246 2.412983e-01 1.496763e-01 2.499500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1184 CZ_Lyso_139 CD_Lyso_150 1 7.553392e-03 4.728446e-05 ; 0.429302 3.016516e-01 4.781054e-01 4.818500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1185 + OH_Lyso_139 O_Lyso_140 1 0.000000e+00 3.983745e-07 ; 0.292881 -3.983745e-07 0.000000e+00 7.294740e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1105 + OH_Lyso_139 CA_Lyso_141 1 0.000000e+00 4.250166e-06 ; 0.356753 -4.250166e-06 0.000000e+00 8.234015e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1107 + OH_Lyso_139 CB_Lyso_141 1 0.000000e+00 1.746197e-06 ; 0.331264 -1.746197e-06 0.000000e+00 8.740192e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1108 + OH_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.968874e-06 ; 0.334594 -1.968874e-06 0.000000e+00 1.209620e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1109 + OH_Lyso_139 CD_Lyso_141 1 0.000000e+00 8.305129e-07 ; 0.311372 -8.305129e-07 0.000000e+00 9.043302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1095 1110 + OH_Lyso_139 OE1_Lyso_141 1 0.000000e+00 9.293902e-07 ; 0.314304 -9.293902e-07 0.000000e+00 9.140355e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1111 + OH_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.582227e-06 ; 0.342242 -2.582227e-06 0.000000e+00 1.251137e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1095 1112 + OH_Lyso_139 O_Lyso_141 1 0.000000e+00 3.657044e-07 ; 0.290800 -3.657044e-07 0.000000e+00 1.501755e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1114 + OH_Lyso_139 CA_Lyso_142 1 0.000000e+00 6.181693e-06 ; 0.368066 -6.181693e-06 0.000000e+00 2.396332e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1116 + OH_Lyso_139 CB_Lyso_142 1 0.000000e+00 3.468163e-06 ; 0.350759 -3.468163e-06 0.000000e+00 6.774620e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1117 + OH_Lyso_139 OG1_Lyso_142 1 0.000000e+00 5.614577e-07 ; 0.301377 -5.614577e-07 0.000000e+00 3.134442e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1095 1118 + OH_Lyso_139 CG2_Lyso_142 1 0.000000e+00 3.144245e-06 ; 0.347904 -3.144245e-06 0.000000e+00 8.548035e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1119 OH_Lyso_139 CA_Lyso_143 1 2.480541e-03 1.558868e-05 ; 0.429580 9.867869e-02 1.050684e-02 1.573320e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1123 OH_Lyso_139 CB_Lyso_143 1 1.283495e-03 4.005759e-06 ; 0.382280 1.028119e-01 1.041899e-02 1.351717e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1124 + OH_Lyso_139 CG_Lyso_143 1 0.000000e+00 2.817134e-06 ; 0.344734 -2.817134e-06 0.000000e+00 3.866492e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1125 + OH_Lyso_139 CD_Lyso_143 1 0.000000e+00 2.769532e-06 ; 0.344245 -2.769532e-06 0.000000e+00 3.404567e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1126 OH_Lyso_139 CA_Lyso_146 1 2.803642e-03 2.460452e-05 ; 0.454167 7.986754e-02 6.700085e-03 1.210725e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1149 - OH_Lyso_139 CB_Lyso_146 1 0.000000e+00 2.167809e-06 ; 0.337289 -2.167809e-06 1.082172e-03 1.750125e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1150 OH_Lyso_139 C_Lyso_146 1 1.801236e-03 4.753420e-06 ; 0.371740 1.706378e-01 3.842771e-02 5.750000e-08 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1095 1151 OH_Lyso_139 O_Lyso_146 1 6.341246e-04 1.164360e-06 ; 0.349933 8.633800e-02 7.588462e-03 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1152 OH_Lyso_139 N_Lyso_147 1 1.324943e-03 1.941683e-06 ; 0.337026 2.260248e-01 1.115610e-01 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1153 @@ -55795,8 +64010,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- OH_Lyso_139 CB_Lyso_150 1 2.880670e-03 8.661738e-06 ; 0.379914 2.395091e-01 1.446107e-01 2.501000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1182 OH_Lyso_139 CG1_Lyso_150 1 8.788324e-04 1.435245e-06 ; 0.343165 1.345321e-01 1.918275e-02 4.817500e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1183 OH_Lyso_139 CG2_Lyso_150 1 8.717245e-04 8.730270e-07 ; 0.316306 2.176060e-01 9.487611e-02 3.511000e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1184 - OH_Lyso_139 NH1_Lyso_154 1 0.000000e+00 7.699748e-07 ; 0.309414 -7.699748e-07 5.000525e-04 9.314250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1214 - OH_Lyso_139 NH2_Lyso_154 1 0.000000e+00 7.699748e-07 ; 0.309414 -7.699748e-07 5.000525e-04 9.314250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1215 C_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.663452e-06 ; 0.352363 -3.663452e-06 9.287472e-01 9.389055e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1101 C_Lyso_139 OD1_Lyso_140 1 0.000000e+00 1.338391e-06 ; 0.324003 -1.338391e-06 3.580240e-01 4.156166e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1102 C_Lyso_139 ND2_Lyso_140 1 0.000000e+00 5.224934e-06 ; 0.362944 -5.224934e-06 5.401076e-01 4.948622e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1096 1103 @@ -55804,11 +64017,17 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- C_Lyso_139 N_Lyso_141 1 0.000000e+00 1.327309e-06 ; 0.323778 -1.327309e-06 9.999838e-01 9.390045e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1106 C_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.177144e-06 ; 0.380387 -9.177144e-06 9.999795e-01 7.420266e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1107 C_Lyso_139 CB_Lyso_141 1 0.000000e+00 4.270904e-05 ; 0.432391 -4.270904e-05 5.043512e-02 1.826116e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1108 - C_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.405127e-06 ; 0.373647 -7.405127e-06 2.560650e-04 1.632632e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1109 + C_Lyso_139 CG_Lyso_141 1 0.000000e+00 5.732611e-06 ; 0.365760 -5.732611e-06 2.560650e-04 1.632632e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1109 + C_Lyso_139 CD_Lyso_141 1 0.000000e+00 3.120871e-06 ; 0.347688 -3.120871e-06 0.000000e+00 5.367007e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1110 + C_Lyso_139 OE1_Lyso_141 1 0.000000e+00 8.707386e-07 ; 0.312601 -8.707386e-07 0.000000e+00 2.037565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1111 + C_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.125823e-06 ; 0.319366 -1.125823e-06 0.000000e+00 8.823342e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1096 1112 C_Lyso_139 C_Lyso_141 1 2.167082e-03 1.335188e-05 ; 0.428165 8.793223e-02 1.335204e-01 2.458671e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1113 + C_Lyso_139 O_Lyso_141 1 0.000000e+00 4.452007e-07 ; 0.295606 -4.452007e-07 0.000000e+00 2.028944e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1114 C_Lyso_139 N_Lyso_142 1 4.388659e-03 1.608716e-05 ; 0.392667 2.993121e-01 6.233207e-01 1.965027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1115 C_Lyso_139 CA_Lyso_142 1 1.252546e-02 1.420205e-04 ; 0.473979 2.761699e-01 8.022745e-01 3.948012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1116 - C_Lyso_139 CB_Lyso_142 1 0.000000e+00 4.877751e-06 ; 0.360871 -4.877751e-06 1.118002e-03 6.085765e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1117 + C_Lyso_139 CB_Lyso_142 1 0.000000e+00 4.371606e-06 ; 0.357591 -4.371606e-06 1.118002e-03 6.085765e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1117 + C_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.260663e-06 ; 0.322391 -1.260663e-06 0.000000e+00 2.844330e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1096 1118 + C_Lyso_139 CG2_Lyso_142 1 0.000000e+00 2.008425e-06 ; 0.335149 -2.008425e-06 0.000000e+00 5.898420e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1096 1119 C_Lyso_139 C_Lyso_142 1 6.811606e-03 3.713003e-05 ; 0.419514 3.124020e-01 5.879823e-01 9.188000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1120 C_Lyso_139 O_Lyso_142 1 1.738388e-03 6.604202e-06 ; 0.395014 1.143966e-01 1.302083e-02 2.124350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1121 C_Lyso_139 N_Lyso_143 1 4.843040e-03 1.886001e-05 ; 0.396647 3.109097e-01 5.713377e-01 5.150500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1122 @@ -55816,7 +64035,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- C_Lyso_139 CB_Lyso_143 1 6.937106e-03 3.643958e-05 ; 0.416933 3.301592e-01 8.274855e-01 4.998500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1124 C_Lyso_139 CG_Lyso_143 1 6.366683e-03 3.221641e-05 ; 0.414344 3.145497e-01 6.127907e-01 3.299500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1125 C_Lyso_139 CD_Lyso_143 1 7.532530e-03 4.421257e-05 ; 0.424718 3.208307e-01 6.915173e-01 1.478525e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1126 - C_Lyso_139 C_Lyso_143 1 0.000000e+00 2.808780e-06 ; 0.344649 -2.808780e-06 8.487475e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1127 C_Lyso_139 CA_Lyso_146 1 1.332461e-02 1.851423e-04 ; 0.490315 2.397416e-01 1.452591e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1149 C_Lyso_139 CB_Lyso_146 1 4.127844e-03 1.256345e-05 ; 0.380684 3.390609e-01 9.820910e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1096 1150 O_Lyso_139 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1097 @@ -55828,14 +64046,18 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- O_Lyso_139 O_Lyso_140 1 0.000000e+00 1.091047e-05 ; 0.385911 -1.091047e-05 9.970219e-01 8.854136e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1105 O_Lyso_139 N_Lyso_141 1 0.000000e+00 2.390211e-06 ; 0.340045 -2.390211e-06 8.379039e-01 6.153336e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1106 O_Lyso_139 CA_Lyso_141 1 0.000000e+00 1.027565e-05 ; 0.383988 -1.027565e-05 4.656838e-01 4.696916e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1107 - O_Lyso_139 CB_Lyso_141 1 0.000000e+00 3.493737e-06 ; 0.350973 -3.493737e-06 2.266000e-05 1.963959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1108 - O_Lyso_139 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1111 + O_Lyso_139 CB_Lyso_141 1 0.000000e+00 2.214435e-06 ; 0.337887 -2.214435e-06 2.266000e-05 1.963959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1108 + O_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.139375e-06 ; 0.355968 -4.139375e-06 0.000000e+00 1.883290e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1109 + O_Lyso_139 CD_Lyso_141 1 0.000000e+00 5.129305e-07 ; 0.299115 -5.129305e-07 0.000000e+00 2.406620e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1110 + O_Lyso_139 OE1_Lyso_141 1 0.000000e+00 6.334817e-06 ; 0.368817 -6.334817e-06 0.000000e+00 4.865101e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1111 + O_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.982416e-06 ; 0.346376 -2.982416e-06 0.000000e+00 2.089615e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1097 1112 O_Lyso_139 C_Lyso_141 1 0.000000e+00 1.212979e-06 ; 0.321357 -1.212979e-06 5.368125e-02 1.629415e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1113 O_Lyso_139 O_Lyso_141 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.057002e-03 6.768789e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1114 O_Lyso_139 N_Lyso_142 1 9.578546e-04 1.101080e-06 ; 0.323658 2.083148e-01 2.383243e-01 4.327997e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1115 O_Lyso_139 CA_Lyso_142 1 4.273546e-03 2.080666e-05 ; 0.411689 2.194393e-01 4.650732e-01 6.818257e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1116 O_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.879585e-06 ; 0.333302 -1.879585e-06 4.749647e-03 8.749072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1117 - O_Lyso_139 OG1_Lyso_142 1 0.000000e+00 5.406663e-07 ; 0.300431 -5.406663e-07 2.031825e-04 4.941217e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1097 1118 + O_Lyso_139 OG1_Lyso_142 1 0.000000e+00 4.318578e-07 ; 0.294857 -4.318578e-07 2.031825e-04 4.941217e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1097 1118 + O_Lyso_139 CG2_Lyso_142 1 0.000000e+00 3.951155e-06 ; 0.354590 -3.951155e-06 0.000000e+00 7.611207e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1097 1119 O_Lyso_139 C_Lyso_142 1 2.118022e-03 3.563526e-06 ; 0.344872 3.147176e-01 6.147745e-01 1.626450e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1120 O_Lyso_139 O_Lyso_142 1 3.504973e-03 1.047547e-05 ; 0.379532 2.931810e-01 8.280035e-01 2.937152e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1121 O_Lyso_139 N_Lyso_143 1 1.185173e-03 1.054038e-06 ; 0.310108 3.331559e-01 8.766049e-01 7.353250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1122 @@ -55851,9 +64073,7 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- O_Lyso_139 CA_Lyso_146 1 6.047788e-03 4.450495e-05 ; 0.441031 2.054588e-01 7.510058e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1149 O_Lyso_139 CB_Lyso_146 1 1.869362e-03 2.670264e-06 ; 0.335591 3.271695e-01 7.812244e-01 2.500000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1097 1150 O_Lyso_139 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1152 - O_Lyso_139 CG_Lyso_147 1 0.000000e+00 2.307894e-06 ; 0.339053 -2.307894e-06 5.580550e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1156 O_Lyso_139 CE_Lyso_147 1 1.925767e-03 1.004245e-05 ; 0.416427 9.232251e-02 8.514637e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1158 - O_Lyso_139 NZ_Lyso_147 1 0.000000e+00 1.285126e-06 ; 0.322908 -1.285126e-06 3.821750e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1097 1159 O_Lyso_139 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1161 O_Lyso_139 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1172 O_Lyso_139 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1179 @@ -55878,12 +64098,12 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- N_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.812368e-06 ; 0.353535 -3.812368e-06 9.999977e-01 9.999366e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1107 N_Lyso_140 CB_Lyso_141 1 0.000000e+00 4.913003e-06 ; 0.361087 -4.913003e-06 6.211969e-01 1.927728e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1098 1108 N_Lyso_140 CG_Lyso_141 1 0.000000e+00 3.396294e-05 ; 0.424213 -3.396294e-05 1.406758e-02 1.071057e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1098 1109 - N_Lyso_140 NE2_Lyso_141 1 0.000000e+00 1.784752e-06 ; 0.331868 -1.784752e-06 4.324550e-04 1.225692e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1098 1112 N_Lyso_140 C_Lyso_141 1 0.000000e+00 2.031312e-06 ; 0.335466 -2.031312e-06 5.889292e-02 3.476141e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1098 1113 + N_Lyso_140 O_Lyso_141 1 0.000000e+00 2.137689e-07 ; 0.278075 -2.137689e-07 0.000000e+00 1.480475e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1098 1114 N_Lyso_140 N_Lyso_142 1 3.181120e-03 1.151833e-05 ; 0.391864 2.196396e-01 1.184449e-01 1.729795e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1098 1115 N_Lyso_140 CA_Lyso_142 1 7.241561e-03 8.262497e-05 ; 0.474475 1.586694e-01 3.052284e-02 9.082975e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1116 - N_Lyso_140 C_Lyso_142 1 0.000000e+00 1.814787e-06 ; 0.332329 -1.814787e-06 3.809950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1098 1120 - N_Lyso_140 N_Lyso_143 1 0.000000e+00 9.649825e-07 ; 0.315290 -9.649825e-07 7.370275e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1098 1122 + N_Lyso_140 CB_Lyso_142 1 0.000000e+00 8.021373e-06 ; 0.376144 -8.021373e-06 0.000000e+00 2.118680e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1117 + N_Lyso_140 CG2_Lyso_142 1 0.000000e+00 2.912897e-06 ; 0.345696 -2.912897e-06 0.000000e+00 2.161227e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1098 1119 N_Lyso_140 CA_Lyso_143 1 1.077580e-02 9.433625e-05 ; 0.453981 3.077236e-01 5.373621e-01 4.146750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1123 N_Lyso_140 CB_Lyso_143 1 4.633152e-03 2.762898e-05 ; 0.425842 1.942354e-01 6.051303e-02 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1098 1124 N_Lyso_140 CG_Lyso_143 1 6.061687e-03 3.510602e-05 ; 0.423771 2.616648e-01 2.214905e-01 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1098 1125 @@ -55899,6 +64119,8 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CA_Lyso_140 N_Lyso_142 1 0.000000e+00 6.207774e-06 ; 0.368195 -6.207774e-06 9.998762e-01 4.436697e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1099 1115 CA_Lyso_140 CA_Lyso_142 1 0.000000e+00 4.417241e-05 ; 0.433607 -4.417241e-05 9.988477e-01 4.020673e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1099 1116 CA_Lyso_140 CB_Lyso_142 1 0.000000e+00 5.120280e-05 ; 0.438976 -5.120280e-05 1.927395e-03 1.656084e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1099 1117 + CA_Lyso_140 OG1_Lyso_142 1 0.000000e+00 3.791054e-06 ; 0.353370 -3.791054e-06 0.000000e+00 4.357294e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1099 1118 + CA_Lyso_140 CG2_Lyso_142 1 0.000000e+00 1.833072e-05 ; 0.402963 -1.833072e-05 0.000000e+00 8.534073e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1099 1119 CA_Lyso_140 C_Lyso_142 1 8.260352e-03 1.050711e-04 ; 0.483149 1.623507e-01 3.784764e-01 1.664481e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1099 1120 CA_Lyso_140 O_Lyso_142 1 0.000000e+00 1.927477e-06 ; 0.334002 -1.927477e-06 2.742948e-03 2.693728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1099 1121 CA_Lyso_140 N_Lyso_143 1 1.009710e-02 8.033052e-05 ; 0.446801 3.172873e-01 6.459377e-01 2.192150e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1099 1122 @@ -55906,7 +64128,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CA_Lyso_140 CB_Lyso_143 1 9.544539e-03 6.758631e-05 ; 0.438212 3.369699e-01 9.433609e-01 3.701375e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1124 CA_Lyso_140 CG_Lyso_143 1 4.844187e-03 1.737464e-05 ; 0.391245 3.376495e-01 9.557778e-01 4.067925e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1125 CA_Lyso_140 CD_Lyso_143 1 7.752193e-03 4.558327e-05 ; 0.424845 3.295973e-01 9.907548e-01 1.743937e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1126 - CA_Lyso_140 C_Lyso_143 1 0.000000e+00 1.539704e-05 ; 0.397149 -1.539704e-05 4.447225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1099 1127 CA_Lyso_140 CB_Lyso_146 1 9.455596e-03 1.792543e-04 ; 0.516373 1.246948e-01 1.587450e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1099 1150 CB_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.727700e-05 ; 0.427517 -3.727700e-05 1.000000e+00 9.999942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1107 CB_Lyso_140 CB_Lyso_141 1 0.000000e+00 1.719347e-05 ; 0.400818 -1.719347e-05 7.721147e-01 5.131307e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1100 1108 @@ -55915,10 +64136,21 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CB_Lyso_140 OE1_Lyso_141 1 5.911774e-04 6.144165e-07 ; 0.318266 1.422043e-01 2.875797e-02 1.863635e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1111 CB_Lyso_140 NE2_Lyso_141 1 1.995213e-03 9.041556e-06 ; 0.406795 1.100716e-01 4.677668e-02 5.625537e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1100 1112 CB_Lyso_140 C_Lyso_141 1 0.000000e+00 6.184180e-06 ; 0.368078 -6.184180e-06 1.838983e-03 5.751625e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1113 + CB_Lyso_140 O_Lyso_141 1 0.000000e+00 1.909096e-06 ; 0.333735 -1.909096e-06 0.000000e+00 2.238558e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1114 + CB_Lyso_140 N_Lyso_142 1 0.000000e+00 2.960850e-06 ; 0.346166 -2.960850e-06 0.000000e+00 9.341086e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1100 1115 + CB_Lyso_140 CA_Lyso_142 1 0.000000e+00 2.551005e-05 ; 0.414215 -2.551005e-05 0.000000e+00 1.274050e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1116 + CB_Lyso_140 CB_Lyso_142 1 0.000000e+00 2.696369e-05 ; 0.416132 -2.696369e-05 0.000000e+00 8.792986e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1117 + CB_Lyso_140 OG1_Lyso_142 1 0.000000e+00 4.148849e-06 ; 0.356036 -4.148849e-06 0.000000e+00 3.948924e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1100 1118 + CB_Lyso_140 CG2_Lyso_142 1 0.000000e+00 1.336816e-05 ; 0.392500 -1.336816e-05 0.000000e+00 6.029834e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1100 1119 + CB_Lyso_140 C_Lyso_142 1 0.000000e+00 3.359086e-06 ; 0.349826 -3.359086e-06 0.000000e+00 2.056816e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1120 + CB_Lyso_140 O_Lyso_142 1 0.000000e+00 2.208721e-06 ; 0.337815 -2.208721e-06 0.000000e+00 3.299085e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1121 CB_Lyso_140 CA_Lyso_143 1 8.546698e-03 1.794453e-04 ; 0.525237 1.017665e-01 5.405460e-02 7.627340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1123 CB_Lyso_140 CB_Lyso_143 1 8.943708e-03 1.053692e-04 ; 0.477016 1.897849e-01 5.554650e-02 1.050925e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1124 CB_Lyso_140 CG_Lyso_143 1 1.088626e-02 1.084636e-04 ; 0.463875 2.731576e-01 2.768911e-01 1.443905e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1125 CB_Lyso_140 CD_Lyso_143 1 8.040789e-03 1.104472e-04 ; 0.489376 1.463466e-01 4.925046e-02 2.947107e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1126 + CB_Lyso_140 CG_Lyso_144 1 0.000000e+00 6.487612e-06 ; 0.369550 -6.487612e-06 0.000000e+00 1.688715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1132 + CB_Lyso_140 OD1_Lyso_144 1 0.000000e+00 2.113265e-06 ; 0.336573 -2.113265e-06 0.000000e+00 1.977990e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1133 + CB_Lyso_140 ND2_Lyso_144 1 0.000000e+00 7.203271e-06 ; 0.372787 -7.203271e-06 0.000000e+00 3.548942e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1100 1134 CG_Lyso_140 O_Lyso_140 1 0.000000e+00 7.774921e-07 ; 0.309664 -7.774921e-07 8.724722e-01 7.002630e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1105 CG_Lyso_140 N_Lyso_141 1 0.000000e+00 4.114981e-06 ; 0.355793 -4.114981e-06 6.724298e-01 8.235446e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1101 1106 CG_Lyso_140 CA_Lyso_141 1 0.000000e+00 2.057233e-05 ; 0.406856 -2.057233e-05 5.046256e-01 4.622078e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1107 @@ -55927,9 +64159,20 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CG_Lyso_140 CD_Lyso_141 1 2.896990e-03 1.511066e-05 ; 0.416443 1.388515e-01 2.973626e-02 2.055455e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1110 CG_Lyso_140 OE1_Lyso_141 1 5.126557e-04 6.212321e-07 ; 0.326516 1.057640e-01 1.102798e-02 6.088225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1111 CG_Lyso_140 NE2_Lyso_141 1 9.571243e-04 1.693806e-06 ; 0.347789 1.352113e-01 3.240397e-02 2.402377e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1101 1112 - CG_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.521754e-05 ; 0.396761 -1.521754e-05 8.850675e-04 2.620840e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1123 + CG_Lyso_140 C_Lyso_141 1 0.000000e+00 2.111630e-06 ; 0.336551 -2.111630e-06 0.000000e+00 1.488078e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1113 + CG_Lyso_140 O_Lyso_141 1 0.000000e+00 8.233950e-07 ; 0.311148 -8.233950e-07 0.000000e+00 1.084089e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1114 + CG_Lyso_140 N_Lyso_142 1 0.000000e+00 7.642627e-07 ; 0.309222 -7.642627e-07 0.000000e+00 1.861653e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1101 1115 + CG_Lyso_140 CA_Lyso_142 1 0.000000e+00 7.614430e-06 ; 0.374515 -7.614430e-06 0.000000e+00 3.616334e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1116 + CG_Lyso_140 CB_Lyso_142 1 0.000000e+00 8.245862e-06 ; 0.377010 -8.245862e-06 0.000000e+00 3.067989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1117 + CG_Lyso_140 OG1_Lyso_142 1 0.000000e+00 8.771172e-07 ; 0.312791 -8.771172e-07 0.000000e+00 1.607822e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1101 1118 + CG_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.989045e-06 ; 0.354873 -3.989045e-06 0.000000e+00 2.809574e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1101 1119 + CG_Lyso_140 C_Lyso_142 1 0.000000e+00 2.898932e-06 ; 0.345557 -2.898932e-06 0.000000e+00 3.069422e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1120 + CG_Lyso_140 O_Lyso_142 1 0.000000e+00 4.585494e-07 ; 0.296334 -4.585494e-07 0.000000e+00 9.591302e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1121 + CG_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.424531e-05 ; 0.394584 -1.424531e-05 8.850675e-04 2.620840e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1123 CG_Lyso_140 CG_Lyso_143 1 3.596921e-03 2.129873e-05 ; 0.425341 1.518617e-01 2.677523e-02 1.140210e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1101 1125 CG_Lyso_140 CD_Lyso_143 1 0.000000e+00 5.796276e-06 ; 0.366097 -5.796276e-06 2.003562e-03 2.613222e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1101 1126 + CG_Lyso_140 OD1_Lyso_144 1 0.000000e+00 8.302635e-07 ; 0.311364 -8.302635e-07 0.000000e+00 1.479242e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1133 + CG_Lyso_140 ND2_Lyso_144 1 0.000000e+00 2.879460e-06 ; 0.345363 -2.879460e-06 0.000000e+00 2.932445e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1101 1134 OD1_Lyso_140 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1102 OD1_Lyso_140 C_Lyso_140 1 0.000000e+00 7.034142e-07 ; 0.307091 -7.034142e-07 8.282686e-01 6.850257e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1104 OD1_Lyso_140 O_Lyso_140 1 0.000000e+00 1.350562e-06 ; 0.324247 -1.350562e-06 8.465412e-01 5.461280e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1105 @@ -55940,13 +64183,21 @@ OD1_Lyso_140 CG_Lyso_141 1 4.559750e-04 5.773026e-07 ; 0.328910 9.003648e- OD1_Lyso_140 CD_Lyso_141 1 5.781946e-04 6.906181e-07 ; 0.325732 1.210180e-01 3.594608e-02 3.501927e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1110 OD1_Lyso_140 OE1_Lyso_141 1 3.578809e-04 3.195520e-07 ; 0.310313 1.002018e-01 4.606792e-02 6.699080e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1111 OD1_Lyso_140 NE2_Lyso_141 1 1.308843e-04 3.405331e-08 ; 0.252665 1.257639e-01 3.558471e-02 3.164157e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1102 1112 -OD1_Lyso_140 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1114 -OD1_Lyso_140 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1121 +OD1_Lyso_140 C_Lyso_141 1 0.000000e+00 6.914539e-07 ; 0.306653 -6.914539e-07 0.000000e+00 8.888908e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1113 +OD1_Lyso_140 O_Lyso_141 1 0.000000e+00 1.103829e-05 ; 0.386286 -1.103829e-05 0.000000e+00 2.013977e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1114 +OD1_Lyso_140 N_Lyso_142 1 0.000000e+00 3.997086e-07 ; 0.292962 -3.997086e-07 0.000000e+00 2.047238e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1102 1115 +OD1_Lyso_140 CA_Lyso_142 1 0.000000e+00 2.987759e-06 ; 0.346427 -2.987759e-06 0.000000e+00 3.647853e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1102 1116 +OD1_Lyso_140 CB_Lyso_142 1 0.000000e+00 5.819028e-06 ; 0.366216 -5.819028e-06 0.000000e+00 2.822662e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1102 1117 +OD1_Lyso_140 OG1_Lyso_142 1 0.000000e+00 9.283628e-07 ; 0.314275 -9.283628e-07 0.000000e+00 1.562318e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1102 1118 +OD1_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.329843e-06 ; 0.349571 -3.329843e-06 0.000000e+00 2.362718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1102 1119 +OD1_Lyso_140 C_Lyso_142 1 0.000000e+00 9.433234e-07 ; 0.314694 -9.433234e-07 0.000000e+00 3.618365e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1120 +OD1_Lyso_140 O_Lyso_142 1 0.000000e+00 8.929429e-06 ; 0.379521 -8.929429e-06 0.000000e+00 2.399927e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1121 OD1_Lyso_140 CB_Lyso_143 1 1.039343e-03 2.392647e-06 ; 0.363374 1.128701e-01 1.264393e-02 3.979475e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1124 OD1_Lyso_140 CG_Lyso_143 1 6.068161e-04 7.141537e-07 ; 0.324929 1.289028e-01 1.884964e-02 1.577850e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1125 OD1_Lyso_140 CD_Lyso_143 1 0.000000e+00 1.837045e-06 ; 0.332667 -1.837045e-06 3.344227e-03 4.242685e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1126 OD1_Lyso_140 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1128 -OD1_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1133 +OD1_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.572592e-06 ; 0.351627 -3.572592e-06 0.000000e+00 5.022772e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1133 +OD1_Lyso_140 ND2_Lyso_144 1 0.000000e+00 8.734842e-07 ; 0.312683 -8.734842e-07 0.000000e+00 2.089015e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1102 1134 OD1_Lyso_140 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1136 OD1_Lyso_140 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1147 OD1_Lyso_140 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1152 @@ -55978,9 +64229,22 @@ ND2_Lyso_140 CG_Lyso_141 1 0.000000e+00 5.331325e-06 ; 0.363555 -5.331325e- ND2_Lyso_140 CD_Lyso_141 1 6.326101e-04 1.108620e-06 ; 0.347222 9.024632e-02 2.819364e-02 4.965525e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1110 ND2_Lyso_140 OE1_Lyso_141 1 1.097307e-04 2.849588e-08 ; 0.252586 1.056366e-01 1.556958e-02 2.039270e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1111 ND2_Lyso_140 NE2_Lyso_141 1 4.056366e-04 3.917840e-07 ; 0.314402 1.049948e-01 2.909200e-02 3.857760e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1103 1112 -ND2_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.734935e-05 ; 0.401119 -1.734935e-05 5.869500e-04 5.080580e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1123 +ND2_Lyso_140 C_Lyso_141 1 0.000000e+00 2.472134e-06 ; 0.341001 -2.472134e-06 0.000000e+00 1.063115e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1113 +ND2_Lyso_140 O_Lyso_141 1 0.000000e+00 2.015477e-06 ; 0.335247 -2.015477e-06 0.000000e+00 9.368466e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1114 +ND2_Lyso_140 N_Lyso_142 1 0.000000e+00 1.060385e-06 ; 0.317777 -1.060385e-06 0.000000e+00 2.567642e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1103 1115 +ND2_Lyso_140 CA_Lyso_142 1 0.000000e+00 1.033661e-05 ; 0.384177 -1.033661e-05 0.000000e+00 5.746692e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1116 +ND2_Lyso_140 CB_Lyso_142 1 0.000000e+00 1.352847e-05 ; 0.392890 -1.352847e-05 0.000000e+00 4.348528e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1117 +ND2_Lyso_140 OG1_Lyso_142 1 0.000000e+00 5.436082e-06 ; 0.364145 -5.436082e-06 0.000000e+00 2.045795e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1103 1118 +ND2_Lyso_140 CG2_Lyso_142 1 0.000000e+00 8.297758e-06 ; 0.377207 -8.297758e-06 0.000000e+00 3.558562e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1103 1119 +ND2_Lyso_140 C_Lyso_142 1 0.000000e+00 1.778367e-06 ; 0.331768 -1.778367e-06 0.000000e+00 7.066200e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1120 +ND2_Lyso_140 O_Lyso_142 1 0.000000e+00 2.206152e-06 ; 0.337782 -2.206152e-06 0.000000e+00 1.308229e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1121 +ND2_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.555858e-05 ; 0.397494 -1.555858e-05 5.869500e-04 5.080580e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1123 ND2_Lyso_140 CG_Lyso_143 1 1.292992e-03 5.795662e-06 ; 0.406055 7.211547e-02 1.956829e-02 4.885240e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1103 1125 ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e-06 1.827967e-03 1.262113e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1103 1126 +ND2_Lyso_140 CB_Lyso_144 1 0.000000e+00 6.723619e-06 ; 0.370652 -6.723619e-06 0.000000e+00 2.161875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1103 1131 +ND2_Lyso_140 CG_Lyso_144 1 0.000000e+00 2.856620e-06 ; 0.345134 -2.856620e-06 0.000000e+00 2.768497e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1132 +ND2_Lyso_140 OD1_Lyso_144 1 0.000000e+00 9.356943e-07 ; 0.314481 -9.356943e-07 0.000000e+00 3.418175e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1133 +ND2_Lyso_140 ND2_Lyso_144 1 0.000000e+00 3.092374e-06 ; 0.347422 -3.092374e-06 0.000000e+00 5.031747e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1103 1134 C_Lyso_140 CG_Lyso_141 1 0.000000e+00 1.191400e-05 ; 0.388751 -1.191400e-05 9.999895e-01 9.995298e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1104 1109 C_Lyso_140 CD_Lyso_141 1 0.000000e+00 1.119826e-06 ; 0.319224 -1.119826e-06 1.791430e-01 1.038935e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1104 1110 C_Lyso_140 OE1_Lyso_141 1 5.037884e-04 6.006886e-07 ; 0.325637 1.056299e-01 9.854635e-02 1.290905e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1104 1111 @@ -55989,6 +64253,8 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- C_Lyso_140 N_Lyso_142 1 0.000000e+00 1.728277e-06 ; 0.330980 -1.728277e-06 1.000000e+00 9.355564e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1104 1115 C_Lyso_140 CA_Lyso_142 1 0.000000e+00 8.672446e-06 ; 0.378598 -8.672446e-06 9.998842e-01 7.167581e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1104 1116 C_Lyso_140 CB_Lyso_142 1 0.000000e+00 9.977771e-06 ; 0.383048 -9.977771e-06 2.972245e-03 2.279418e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1104 1117 + C_Lyso_140 OG1_Lyso_142 1 0.000000e+00 7.444383e-07 ; 0.308545 -7.444383e-07 0.000000e+00 3.856893e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1104 1118 + C_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.907937e-06 ; 0.354266 -3.907937e-06 0.000000e+00 1.084047e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1104 1119 C_Lyso_140 C_Lyso_142 1 3.145901e-03 1.932026e-05 ; 0.427935 1.280611e-01 2.743482e-01 2.333992e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1104 1120 C_Lyso_140 O_Lyso_142 1 0.000000e+00 3.715600e-07 ; 0.291185 -3.715600e-07 3.332830e-03 2.349853e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1104 1121 C_Lyso_140 N_Lyso_143 1 5.034496e-03 2.081639e-05 ; 0.400628 3.044014e-01 5.040848e-01 1.283000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1104 1122 @@ -56006,6 +64272,9 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- O_Lyso_140 O_Lyso_141 1 0.000000e+00 5.564733e-06 ; 0.364855 -5.564733e-06 1.000000e+00 8.592005e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1105 1114 O_Lyso_140 N_Lyso_142 1 0.000000e+00 4.869138e-06 ; 0.360818 -4.869138e-06 8.282588e-01 5.735039e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1105 1115 O_Lyso_140 CA_Lyso_142 1 0.000000e+00 1.178083e-05 ; 0.388387 -1.178083e-05 6.392650e-01 4.238275e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1105 1116 + O_Lyso_140 CB_Lyso_142 1 0.000000e+00 4.225668e-06 ; 0.356581 -4.225668e-06 0.000000e+00 2.197217e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1105 1117 + O_Lyso_140 OG1_Lyso_142 1 0.000000e+00 6.755225e-07 ; 0.306058 -6.755225e-07 0.000000e+00 6.278820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1105 1118 + O_Lyso_140 CG2_Lyso_142 1 0.000000e+00 2.826385e-06 ; 0.344828 -2.826385e-06 0.000000e+00 1.427198e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1105 1119 O_Lyso_140 C_Lyso_142 1 0.000000e+00 1.296216e-06 ; 0.323139 -1.296216e-06 1.592807e-02 1.269506e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1105 1120 O_Lyso_140 O_Lyso_142 1 0.000000e+00 9.263734e-06 ; 0.380685 -9.263734e-06 6.385922e-03 5.366186e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1105 1121 O_Lyso_140 N_Lyso_143 1 2.010108e-03 4.358615e-06 ; 0.359767 2.317555e-01 1.245673e-01 2.891350e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1105 1122 @@ -56042,8 +64311,10 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- N_Lyso_141 NE2_Lyso_141 1 0.000000e+00 1.277145e-06 ; 0.322740 -1.277145e-06 1.052811e-01 1.313485e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1106 1112 N_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.119103e-06 ; 0.355823 -4.119103e-06 9.999924e-01 9.999175e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1116 N_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.781097e-05 ; 0.401998 -1.781097e-05 6.099777e-01 2.797698e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1117 + N_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.730357e-07 ; 0.291281 -3.730357e-07 0.000000e+00 3.187722e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1106 1118 + N_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.975906e-06 ; 0.334693 -1.975906e-06 0.000000e+00 7.906068e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1106 1119 N_Lyso_141 C_Lyso_142 1 2.039309e-03 9.816409e-06 ; 0.410908 1.059140e-01 3.154974e-01 4.110318e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1106 1120 - N_Lyso_141 O_Lyso_142 1 0.000000e+00 5.561701e-07 ; 0.301139 -5.561701e-07 1.937500e-05 1.835495e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1106 1121 + N_Lyso_141 O_Lyso_142 1 0.000000e+00 2.400725e-07 ; 0.280777 -2.400725e-07 1.937500e-05 1.835495e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1106 1121 N_Lyso_141 N_Lyso_143 1 3.103494e-03 1.118341e-05 ; 0.391550 2.153117e-01 9.077858e-02 1.464000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1106 1122 N_Lyso_141 CA_Lyso_143 1 1.075822e-02 1.078753e-04 ; 0.464369 2.682250e-01 2.512916e-01 6.710000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1123 N_Lyso_141 CB_Lyso_143 1 3.468226e-03 2.401882e-05 ; 0.436590 1.251996e-01 1.602948e-02 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1106 1124 @@ -56061,12 +64332,15 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CA_Lyso_141 CB_Lyso_143 1 1.920579e-02 3.768998e-04 ; 0.519357 2.446688e-01 1.597056e-01 6.871425e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1124 CA_Lyso_141 CG_Lyso_143 1 9.066226e-03 9.934823e-05 ; 0.471291 2.068393e-01 9.544381e-01 1.783191e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1125 CA_Lyso_141 CD_Lyso_143 1 0.000000e+00 2.797701e-06 ; 0.344535 -2.797701e-06 9.953431e-01 8.077034e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1126 - CA_Lyso_141 CB_Lyso_146 1 0.000000e+00 3.259120e-05 ; 0.422758 -3.259120e-05 1.255775e-04 1.253400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1107 1150 CB_Lyso_141 CA_Lyso_142 1 0.000000e+00 2.870279e-05 ; 0.418306 -2.870279e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1116 CB_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.054159e-05 ; 0.384806 -1.054159e-05 1.000000e+00 8.978749e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1117 CB_Lyso_141 OG1_Lyso_142 1 1.882015e-03 9.127474e-06 ; 0.411422 9.701430e-02 3.791949e-01 5.862957e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1108 1118 CB_Lyso_141 CG2_Lyso_142 1 2.462344e-03 1.430939e-05 ; 0.424013 1.059294e-01 9.868489e-01 1.285292e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1108 1119 CB_Lyso_141 C_Lyso_142 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.972885e-03 7.172522e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1108 1120 + CB_Lyso_141 O_Lyso_142 1 0.000000e+00 2.041571e-06 ; 0.335607 -2.041571e-06 0.000000e+00 3.827549e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1108 1121 + CB_Lyso_141 N_Lyso_143 1 0.000000e+00 1.200339e-06 ; 0.321077 -1.200339e-06 0.000000e+00 8.634773e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1108 1122 + CB_Lyso_141 CA_Lyso_143 1 0.000000e+00 1.922923e-05 ; 0.404573 -1.922923e-05 0.000000e+00 5.302086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1123 + CB_Lyso_141 CG_Lyso_143 1 0.000000e+00 3.957839e-06 ; 0.354640 -3.957839e-06 0.000000e+00 5.729947e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1108 1125 CB_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.450936e-05 ; 0.424777 -3.450936e-05 1.317189e-01 7.643209e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1108 1126 CG_Lyso_141 O_Lyso_141 1 0.000000e+00 3.476311e-06 ; 0.350827 -3.476311e-06 9.975088e-01 9.716102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1114 CG_Lyso_141 N_Lyso_142 1 0.000000e+00 1.211296e-05 ; 0.389288 -1.211296e-05 9.975350e-01 9.922095e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1109 1115 @@ -56074,6 +64348,15 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CG_Lyso_141 CB_Lyso_142 1 0.000000e+00 2.034436e-05 ; 0.406478 -2.034436e-05 4.201555e-01 3.306031e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1109 1117 CG_Lyso_141 OG1_Lyso_142 1 0.000000e+00 5.537913e-06 ; 0.364708 -5.537913e-06 6.036471e-02 5.601509e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1109 1118 CG_Lyso_141 CG2_Lyso_142 1 1.628190e-03 6.931472e-06 ; 0.402581 9.561476e-02 4.180093e-01 6.639510e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1109 1119 + CG_Lyso_141 C_Lyso_142 1 0.000000e+00 6.858720e-06 ; 0.371267 -6.858720e-06 0.000000e+00 3.524961e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1109 1120 + CG_Lyso_141 O_Lyso_142 1 0.000000e+00 3.434203e-06 ; 0.350471 -3.434203e-06 0.000000e+00 2.880630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1121 + CG_Lyso_141 N_Lyso_143 1 0.000000e+00 2.155773e-06 ; 0.337132 -2.155773e-06 0.000000e+00 3.992737e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1109 1122 + CG_Lyso_141 CA_Lyso_143 1 0.000000e+00 2.484288e-05 ; 0.413301 -2.484288e-05 0.000000e+00 1.278768e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1109 1123 + CG_Lyso_141 CB_Lyso_143 1 0.000000e+00 4.054321e-06 ; 0.355353 -4.054321e-06 0.000000e+00 5.926452e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1124 + CG_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.692417e-06 ; 0.370509 -6.692417e-06 0.000000e+00 1.380057e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1125 + CG_Lyso_141 CD_Lyso_143 1 0.000000e+00 1.172132e-05 ; 0.388223 -1.172132e-05 0.000000e+00 6.579627e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1126 + CG_Lyso_141 OD1_Lyso_144 1 0.000000e+00 2.088223e-06 ; 0.336239 -2.088223e-06 0.000000e+00 1.823575e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1133 + CG_Lyso_141 ND2_Lyso_144 1 0.000000e+00 7.461287e-06 ; 0.373882 -7.461287e-06 0.000000e+00 4.633370e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1109 1134 CD_Lyso_141 C_Lyso_141 1 0.000000e+00 7.445437e-07 ; 0.308549 -7.445437e-07 7.096939e-01 7.228191e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1110 1113 CD_Lyso_141 O_Lyso_141 1 0.000000e+00 1.697067e-07 ; 0.272777 -1.697067e-07 1.959849e-01 1.175979e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1114 CD_Lyso_141 N_Lyso_142 1 0.000000e+00 4.965443e-06 ; 0.361407 -4.965443e-06 2.982272e-02 8.850683e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1110 1115 @@ -56081,6 +64364,13 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CD_Lyso_141 CB_Lyso_142 1 0.000000e+00 9.108918e-06 ; 0.380151 -9.108918e-06 2.290277e-02 9.416997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1110 1117 CD_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.257635e-06 ; 0.322327 -1.257635e-06 1.653047e-03 3.207002e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1110 1118 CD_Lyso_141 CG2_Lyso_142 1 1.401757e-03 4.424945e-06 ; 0.383006 1.110139e-01 7.358462e-02 8.690545e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1110 1119 + CD_Lyso_141 C_Lyso_142 1 0.000000e+00 9.348184e-07 ; 0.314457 -9.348184e-07 0.000000e+00 9.270670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1110 1120 + CD_Lyso_141 O_Lyso_142 1 0.000000e+00 5.198057e-07 ; 0.299447 -5.198057e-07 0.000000e+00 3.370865e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1121 + CD_Lyso_141 CA_Lyso_143 1 0.000000e+00 5.602180e-06 ; 0.365059 -5.602180e-06 0.000000e+00 9.671427e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1110 1123 + CD_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.018413e-06 ; 0.367246 -6.018413e-06 0.000000e+00 2.439595e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1110 1125 + CD_Lyso_141 CD_Lyso_143 1 0.000000e+00 6.435160e-06 ; 0.369301 -6.435160e-06 0.000000e+00 3.980197e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1110 1126 + CD_Lyso_141 OD1_Lyso_144 1 0.000000e+00 8.534867e-07 ; 0.312080 -8.534867e-07 0.000000e+00 1.777600e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1133 + CD_Lyso_141 ND2_Lyso_144 1 0.000000e+00 2.963933e-06 ; 0.346196 -2.963933e-06 0.000000e+00 3.627760e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1110 1134 OE1_Lyso_141 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1111 OE1_Lyso_141 C_Lyso_141 1 4.115568e-04 5.536478e-07 ; 0.332252 7.648319e-02 1.777192e-01 4.079120e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1111 1113 OE1_Lyso_141 O_Lyso_141 1 0.000000e+00 8.820596e-07 ; 0.312938 -8.820596e-07 2.430948e-01 1.302821e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1114 @@ -56089,9 +64379,12 @@ OE1_Lyso_141 CA_Lyso_142 1 0.000000e+00 7.525876e-06 ; 0.374151 -7.525876e- OE1_Lyso_141 CB_Lyso_142 1 0.000000e+00 2.029467e-05 ; 0.406395 -2.029467e-05 1.045191e-02 4.897852e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1111 1117 OE1_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.788300e-07 ; 0.291656 -3.788300e-07 1.895477e-03 2.502152e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1111 1118 OE1_Lyso_141 CG2_Lyso_142 1 3.158948e-04 3.263106e-07 ; 0.317942 7.645289e-02 1.595674e-02 3.664625e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1111 1119 -OE1_Lyso_141 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1121 +OE1_Lyso_141 C_Lyso_142 1 0.000000e+00 8.837454e-07 ; 0.312988 -8.837454e-07 0.000000e+00 2.258410e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1111 1120 +OE1_Lyso_141 O_Lyso_142 1 0.000000e+00 5.275994e-06 ; 0.363239 -5.275994e-06 0.000000e+00 7.191315e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1121 +OE1_Lyso_141 CA_Lyso_143 1 0.000000e+00 4.861446e-06 ; 0.360770 -4.861446e-06 0.000000e+00 4.394740e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1111 1123 OE1_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1128 -OE1_Lyso_141 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1133 +OE1_Lyso_141 OD1_Lyso_144 1 0.000000e+00 5.835993e-06 ; 0.366305 -5.835993e-06 0.000000e+00 9.942135e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1133 +OE1_Lyso_141 ND2_Lyso_144 1 0.000000e+00 9.403157e-07 ; 0.314610 -9.403157e-07 0.000000e+00 3.545527e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1111 1134 OE1_Lyso_141 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1136 OE1_Lyso_141 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1147 OE1_Lyso_141 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1152 @@ -56119,8 +64412,23 @@ NE2_Lyso_141 O_Lyso_141 1 0.000000e+00 3.030481e-07 ; 0.286281 -3.030481e- NE2_Lyso_141 N_Lyso_142 1 0.000000e+00 1.493272e-05 ; 0.396137 -1.493272e-05 6.517327e-03 2.130229e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1115 NE2_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.189110e-05 ; 0.431695 -4.189110e-05 1.172288e-02 2.827028e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1116 NE2_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.643907e-05 ; 0.399322 -1.643907e-05 1.151562e-02 9.761432e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1117 -NE2_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.532659e-06 ; 0.327683 -1.532659e-06 4.747775e-04 4.470740e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1112 1118 +NE2_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.338974e-06 ; 0.324014 -1.338974e-06 4.747775e-04 4.470740e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1112 1118 NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e-02 4.438185e-02 7.587747e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1112 1119 +NE2_Lyso_141 C_Lyso_142 1 0.000000e+00 1.291905e-06 ; 0.323050 -1.291905e-06 0.000000e+00 1.420588e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1120 +NE2_Lyso_141 O_Lyso_142 1 0.000000e+00 1.289906e-06 ; 0.323008 -1.289906e-06 0.000000e+00 3.217192e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1112 1121 +NE2_Lyso_141 N_Lyso_143 1 0.000000e+00 1.589952e-06 ; 0.328687 -1.589952e-06 0.000000e+00 2.061302e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1122 +NE2_Lyso_141 CA_Lyso_143 1 0.000000e+00 9.596573e-06 ; 0.381806 -9.596573e-06 0.000000e+00 2.065344e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1123 +NE2_Lyso_141 CB_Lyso_143 1 0.000000e+00 6.300356e-06 ; 0.368650 -6.300356e-06 0.000000e+00 3.409060e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1124 +NE2_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.482298e-06 ; 0.369525 -6.482298e-06 0.000000e+00 4.221715e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1125 +NE2_Lyso_141 CD_Lyso_143 1 0.000000e+00 6.707421e-06 ; 0.370578 -6.707421e-06 0.000000e+00 5.500215e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1126 +NE2_Lyso_141 CB_Lyso_144 1 0.000000e+00 6.569485e-06 ; 0.369937 -6.569485e-06 0.000000e+00 1.843550e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1112 1131 +NE2_Lyso_141 CG_Lyso_144 1 0.000000e+00 2.965011e-06 ; 0.346207 -2.965011e-06 0.000000e+00 3.637620e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1132 +NE2_Lyso_141 OD1_Lyso_144 1 0.000000e+00 9.812465e-07 ; 0.315729 -9.812465e-07 0.000000e+00 4.902125e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1112 1133 +NE2_Lyso_141 ND2_Lyso_144 1 0.000000e+00 3.615837e-06 ; 0.351980 -3.615837e-06 0.000000e+00 8.414765e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1112 1134 +NE2_Lyso_141 CD_Lyso_145 1 0.000000e+00 6.850732e-06 ; 0.371231 -6.850732e-06 0.000000e+00 2.465352e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1112 1141 +NE2_Lyso_141 CZ_Lyso_145 1 0.000000e+00 2.738298e-06 ; 0.343919 -2.738298e-06 0.000000e+00 2.054975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1143 +NE2_Lyso_141 NH1_Lyso_145 1 0.000000e+00 1.572533e-06 ; 0.328385 -1.572533e-06 0.000000e+00 1.911212e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1144 +NE2_Lyso_141 NH2_Lyso_145 1 0.000000e+00 1.572533e-06 ; 0.328385 -1.572533e-06 0.000000e+00 1.911212e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1145 C_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.857113e-06 ; 0.353879 -3.857113e-06 1.000000e+00 8.391578e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1113 1118 C_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.117154e-06 ; 0.319161 -1.117154e-06 9.999903e-01 9.855823e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1113 1119 C_Lyso_141 O_Lyso_142 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.188499e-01 9.937119e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1113 1121 @@ -56137,6 +64445,7 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- O_Lyso_141 O_Lyso_142 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.562887e-01 9.694307e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1114 1121 O_Lyso_141 N_Lyso_143 1 0.000000e+00 6.755091e-06 ; 0.370797 -6.755091e-06 6.574226e-01 8.840808e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1114 1122 O_Lyso_141 CA_Lyso_143 1 0.000000e+00 7.926281e-05 ; 0.455256 -7.926281e-05 1.984740e-02 7.126051e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1114 1123 + O_Lyso_141 CB_Lyso_143 1 0.000000e+00 1.326287e-06 ; 0.323757 -1.326287e-06 0.000000e+00 1.020991e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1124 O_Lyso_141 CG_Lyso_143 1 0.000000e+00 7.810721e-06 ; 0.375311 -7.810721e-06 3.880487e-01 4.679295e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1125 O_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.975871e-06 ; 0.354775 -3.975871e-06 9.999383e-01 9.836894e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1126 O_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1114 1128 @@ -56177,8 +64486,9 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CA_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.062367e-04 ; 0.493019 -2.062367e-04 1.728597e-02 6.917529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1116 1131 CA_Lyso_142 CG_Lyso_144 1 0.000000e+00 1.347251e-05 ; 0.392754 -1.347251e-05 1.045008e-02 1.122591e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1116 1132 CA_Lyso_142 OD1_Lyso_144 1 0.000000e+00 1.676918e-06 ; 0.330148 -1.676918e-06 3.442765e-02 1.072926e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1116 1133 - CA_Lyso_142 ND2_Lyso_144 1 0.000000e+00 8.292518e-06 ; 0.377187 -8.292518e-06 1.010185e-03 3.137666e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1116 1134 + CA_Lyso_142 ND2_Lyso_144 1 0.000000e+00 7.584397e-06 ; 0.374392 -7.584397e-06 1.010185e-03 3.137666e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1116 1134 CA_Lyso_142 C_Lyso_144 1 0.000000e+00 1.795665e-05 ; 0.402271 -1.795665e-05 1.318789e-02 1.084275e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1116 1135 + CA_Lyso_142 O_Lyso_144 1 0.000000e+00 1.881410e-06 ; 0.333329 -1.881410e-06 0.000000e+00 1.431058e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1116 1136 CA_Lyso_142 N_Lyso_145 1 1.233579e-02 1.172449e-04 ; 0.460244 3.244744e-01 7.417422e-01 5.936500e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1116 1137 CA_Lyso_142 CA_Lyso_145 1 1.950071e-02 3.331584e-04 ; 0.507497 2.853580e-01 9.992476e-01 4.120445e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1116 1138 CA_Lyso_142 CB_Lyso_145 1 1.031083e-02 9.211463e-05 ; 0.455518 2.885351e-01 9.976609e-01 3.869927e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1116 1139 @@ -56193,6 +64503,7 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CB_Lyso_142 CG_Lyso_143 1 0.000000e+00 8.244050e-05 ; 0.456750 -8.244050e-05 9.337024e-01 9.982275e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1117 1125 CB_Lyso_142 CD_Lyso_143 1 0.000000e+00 1.100113e-04 ; 0.467864 -1.100113e-04 1.000000e+00 9.999997e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1117 1126 CB_Lyso_142 C_Lyso_143 1 0.000000e+00 4.401684e-05 ; 0.433479 -4.401684e-05 8.923726e-01 9.944342e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1127 + CB_Lyso_142 O_Lyso_143 1 0.000000e+00 5.121391e-06 ; 0.362339 -5.121391e-06 0.000000e+00 8.067865e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1128 CB_Lyso_142 N_Lyso_144 1 0.000000e+00 3.488670e-05 ; 0.425163 -3.488670e-05 2.058442e-01 7.666257e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1129 CB_Lyso_142 CA_Lyso_144 1 0.000000e+00 1.655264e-04 ; 0.484067 -1.655264e-04 5.216809e-01 1.909751e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1130 CB_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.337822e-05 ; 0.411214 -2.337822e-05 3.399157e-03 8.974642e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1131 @@ -56200,33 +64511,48 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CB_Lyso_142 OD1_Lyso_144 1 0.000000e+00 4.477246e-06 ; 0.358303 -4.477246e-06 2.991394e-02 2.494646e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1133 CB_Lyso_142 ND2_Lyso_144 1 0.000000e+00 1.141162e-05 ; 0.387358 -1.141162e-05 1.886172e-03 4.438582e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1117 1134 CB_Lyso_142 C_Lyso_144 1 0.000000e+00 3.118480e-05 ; 0.421207 -3.118480e-05 1.457915e-02 2.454607e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1135 + CB_Lyso_142 O_Lyso_144 1 0.000000e+00 5.594588e-06 ; 0.365018 -5.594588e-06 0.000000e+00 2.786471e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1136 CB_Lyso_142 N_Lyso_145 1 8.305911e-03 5.865702e-05 ; 0.438015 2.940319e-01 8.253498e-01 2.880192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1137 CB_Lyso_142 CA_Lyso_145 1 8.578008e-03 8.322348e-05 ; 0.461824 2.210381e-01 1.000000e+00 1.421645e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1138 CB_Lyso_142 CB_Lyso_145 1 2.774367e-03 7.824656e-06 ; 0.375881 2.459250e-01 1.000000e+00 8.806665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1139 CB_Lyso_142 CG_Lyso_145 1 6.927597e-03 5.205894e-05 ; 0.442574 2.304677e-01 9.911578e-01 1.175252e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1140 CB_Lyso_142 CD_Lyso_145 1 6.149762e-03 4.101404e-05 ; 0.433856 2.305282e-01 9.686913e-01 1.147275e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1141 CB_Lyso_142 NE_Lyso_145 1 0.000000e+00 7.628375e-06 ; 0.374573 -7.628375e-06 4.233077e-03 4.432810e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1142 - CB_Lyso_142 CZ_Lyso_145 1 0.000000e+00 1.266208e-05 ; 0.390729 -1.266208e-05 5.926000e-05 7.510260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1143 + CB_Lyso_142 CZ_Lyso_145 1 0.000000e+00 6.296077e-06 ; 0.368629 -6.296077e-06 5.926000e-05 7.510260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1143 CB_Lyso_142 NH1_Lyso_145 1 0.000000e+00 5.738711e-06 ; 0.365792 -5.738711e-06 1.594985e-03 6.112602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1144 CB_Lyso_142 NH2_Lyso_145 1 0.000000e+00 5.738711e-06 ; 0.365792 -5.738711e-06 1.594985e-03 6.112602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1145 CB_Lyso_142 C_Lyso_145 1 1.600638e-02 2.053451e-04 ; 0.483836 3.119190e-01 5.825430e-01 1.030095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1146 CB_Lyso_142 N_Lyso_146 1 9.523967e-03 6.709750e-05 ; 0.437839 3.379632e-01 9.615652e-01 4.631350e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1148 CB_Lyso_142 CA_Lyso_146 1 2.392740e-02 4.702882e-04 ; 0.519491 3.043457e-01 9.921507e-01 2.839027e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1149 CB_Lyso_142 CB_Lyso_146 1 1.385240e-02 1.667450e-04 ; 0.478727 2.876980e-01 9.680670e-01 3.816115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1117 1150 + CB_Lyso_142 CD_Lyso_147 1 0.000000e+00 3.233558e-05 ; 0.422481 -3.233558e-05 0.000000e+00 1.604147e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1157 + CB_Lyso_142 CE_Lyso_147 1 0.000000e+00 3.410698e-05 ; 0.424362 -3.410698e-05 0.000000e+00 2.309157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1158 + CB_Lyso_142 NZ_Lyso_147 1 0.000000e+00 1.346919e-05 ; 0.392746 -1.346919e-05 0.000000e+00 1.781740e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1117 1159 OG1_Lyso_142 O_Lyso_142 1 0.000000e+00 5.125859e-07 ; 0.299098 -5.125859e-07 9.989558e-01 7.736652e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1121 OG1_Lyso_142 N_Lyso_143 1 0.000000e+00 1.325534e-05 ; 0.392223 -1.325534e-05 3.706897e-01 6.247616e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1122 OG1_Lyso_142 CA_Lyso_143 1 0.000000e+00 6.753811e-05 ; 0.449223 -6.753811e-05 6.615660e-02 4.258090e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1123 +OG1_Lyso_142 CB_Lyso_143 1 0.000000e+00 1.139354e-06 ; 0.319684 -1.139354e-06 0.000000e+00 2.077882e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1124 +OG1_Lyso_142 CG_Lyso_143 1 0.000000e+00 1.689990e-06 ; 0.330362 -1.689990e-06 0.000000e+00 6.543688e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1125 OG1_Lyso_142 CD_Lyso_143 1 0.000000e+00 4.895645e-05 ; 0.437338 -4.895645e-05 7.298965e-03 5.392055e-01 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1126 -OG1_Lyso_142 N_Lyso_144 1 0.000000e+00 7.021893e-07 ; 0.307047 -7.021893e-07 7.739000e-04 1.114712e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1129 +OG1_Lyso_142 C_Lyso_143 1 0.000000e+00 9.322905e-07 ; 0.314386 -9.322905e-07 0.000000e+00 1.220241e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1127 +OG1_Lyso_142 O_Lyso_143 1 0.000000e+00 8.223254e-07 ; 0.311115 -8.223254e-07 0.000000e+00 1.536645e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1128 +OG1_Lyso_142 N_Lyso_144 1 0.000000e+00 6.392230e-07 ; 0.304652 -6.392230e-07 7.739000e-04 1.114712e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1129 OG1_Lyso_142 CA_Lyso_144 1 0.000000e+00 3.037504e-06 ; 0.346904 -3.037504e-06 4.468957e-03 2.140964e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1130 -OG1_Lyso_142 OD1_Lyso_144 1 0.000000e+00 9.644712e-07 ; 0.315276 -9.644712e-07 3.225000e-07 9.789545e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1133 +OG1_Lyso_142 CB_Lyso_144 1 0.000000e+00 3.184386e-06 ; 0.348272 -3.184386e-06 0.000000e+00 1.902080e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1131 +OG1_Lyso_142 CG_Lyso_144 1 0.000000e+00 5.285135e-07 ; 0.299862 -5.285135e-07 0.000000e+00 7.306647e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1132 +OG1_Lyso_142 OD1_Lyso_144 1 0.000000e+00 4.976301e-07 ; 0.298361 -4.976301e-07 3.225000e-07 9.789545e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1133 +OG1_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.571206e-06 ; 0.342120 -2.571206e-06 0.000000e+00 1.447290e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1118 1134 OG1_Lyso_142 C_Lyso_144 1 0.000000e+00 5.881083e-07 ; 0.302544 -5.881083e-07 3.616640e-03 5.868225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1135 +OG1_Lyso_142 O_Lyso_144 1 0.000000e+00 7.787015e-07 ; 0.309705 -7.787015e-07 0.000000e+00 1.201394e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1136 OG1_Lyso_142 N_Lyso_145 1 3.321973e-04 3.081867e-07 ; 0.312298 8.951963e-02 8.067567e-03 5.974325e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1137 OG1_Lyso_142 CA_Lyso_145 1 4.726829e-03 2.319434e-05 ; 0.412226 2.408229e-01 4.438146e-01 4.311725e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1138 OG1_Lyso_142 CB_Lyso_145 1 2.311854e-03 4.690180e-06 ; 0.355799 2.848861e-01 8.780537e-01 3.653727e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1139 OG1_Lyso_142 CG_Lyso_145 1 3.112924e-03 9.969552e-06 ; 0.383929 2.429973e-01 5.447157e-01 5.075145e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1140 OG1_Lyso_142 CD_Lyso_145 1 2.373190e-03 5.778305e-06 ; 0.366785 2.436715e-01 5.751892e-01 5.289990e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1141 -OG1_Lyso_142 NE_Lyso_145 1 0.000000e+00 1.180779e-06 ; 0.320637 -1.180779e-06 1.185000e-05 1.970177e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1142 +OG1_Lyso_142 NE_Lyso_145 1 0.000000e+00 6.944609e-07 ; 0.306764 -6.944609e-07 1.185000e-05 1.970177e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1142 +OG1_Lyso_142 CZ_Lyso_145 1 0.000000e+00 1.253733e-06 ; 0.322243 -1.253733e-06 0.000000e+00 2.733607e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1143 +OG1_Lyso_142 NH1_Lyso_145 1 0.000000e+00 7.108720e-07 ; 0.307361 -7.108720e-07 0.000000e+00 2.316657e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1144 +OG1_Lyso_142 NH2_Lyso_145 1 0.000000e+00 7.108720e-07 ; 0.307361 -7.108720e-07 0.000000e+00 2.316657e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1145 OG1_Lyso_142 C_Lyso_145 1 8.464235e-04 1.553987e-06 ; 0.349926 1.152572e-01 1.323826e-02 4.188525e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1146 OG1_Lyso_142 N_Lyso_146 1 6.732009e-04 4.368868e-07 ; 0.294242 2.593346e-01 2.117784e-01 1.871500e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1148 OG1_Lyso_142 CA_Lyso_146 1 6.148105e-03 3.109072e-05 ; 0.414300 3.039428e-01 4.996556e-01 8.622000e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1149 @@ -56234,30 +64560,39 @@ OG1_Lyso_142 CB_Lyso_146 1 2.731688e-03 6.047269e-06 ; 0.361012 3.084914e- CG2_Lyso_142 O_Lyso_142 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.984250e-01 9.235385e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1121 CG2_Lyso_142 N_Lyso_143 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 5.927938e-01 9.810625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1122 CG2_Lyso_142 CA_Lyso_143 1 0.000000e+00 4.209325e-04 ; 0.523220 -4.209325e-04 1.081491e-02 6.207830e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1123 -CG2_Lyso_142 CG_Lyso_143 1 0.000000e+00 1.236909e-05 ; 0.389967 -1.236909e-05 1.833525e-04 2.343915e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1125 +CG2_Lyso_142 CB_Lyso_143 1 0.000000e+00 7.747227e-06 ; 0.375055 -7.747227e-06 0.000000e+00 1.314175e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1124 +CG2_Lyso_142 CG_Lyso_143 1 0.000000e+00 9.176857e-06 ; 0.380386 -9.176857e-06 1.833525e-04 2.343915e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1125 CG2_Lyso_142 CD_Lyso_143 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 9.587303e-01 9.944776e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1126 -CG2_Lyso_142 N_Lyso_144 1 0.000000e+00 4.576479e-06 ; 0.358959 -4.576479e-06 2.587500e-05 2.343261e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1129 +CG2_Lyso_142 C_Lyso_143 1 0.000000e+00 4.975578e-06 ; 0.361468 -4.975578e-06 0.000000e+00 3.096304e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1127 +CG2_Lyso_142 O_Lyso_143 1 0.000000e+00 3.666121e-06 ; 0.352385 -3.666121e-06 0.000000e+00 2.889945e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1128 +CG2_Lyso_142 N_Lyso_144 1 0.000000e+00 2.891215e-06 ; 0.345480 -2.891215e-06 2.587500e-05 2.343261e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1129 CG2_Lyso_142 CA_Lyso_144 1 0.000000e+00 1.955044e-05 ; 0.405132 -1.955044e-05 1.626432e-03 7.278650e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1130 -CG2_Lyso_142 CB_Lyso_144 1 0.000000e+00 1.655181e-05 ; 0.399549 -1.655181e-05 1.229275e-04 3.708305e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1131 -CG2_Lyso_142 CG_Lyso_144 1 0.000000e+00 3.700840e-06 ; 0.352662 -3.700840e-06 1.030407e-03 1.487997e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1132 +CG2_Lyso_142 CB_Lyso_144 1 0.000000e+00 1.221783e-05 ; 0.389568 -1.221783e-05 1.229275e-04 3.708305e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1131 +CG2_Lyso_142 CG_Lyso_144 1 0.000000e+00 3.458626e-06 ; 0.350678 -3.458626e-06 1.030407e-03 1.487997e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1132 CG2_Lyso_142 OD1_Lyso_144 1 0.000000e+00 2.587197e-06 ; 0.342296 -2.587197e-06 3.269310e-03 1.411049e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1133 -CG2_Lyso_142 ND2_Lyso_144 1 0.000000e+00 6.442975e-06 ; 0.369338 -6.442975e-06 4.992925e-04 2.278733e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1134 +CG2_Lyso_142 ND2_Lyso_144 1 0.000000e+00 5.677746e-06 ; 0.365467 -5.677746e-06 4.992925e-04 2.278733e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1134 +CG2_Lyso_142 C_Lyso_144 1 0.000000e+00 2.938644e-06 ; 0.345949 -2.938644e-06 0.000000e+00 8.442067e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1135 +CG2_Lyso_142 O_Lyso_144 1 0.000000e+00 4.955776e-06 ; 0.361348 -4.955776e-06 0.000000e+00 1.124540e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1136 CG2_Lyso_142 CA_Lyso_145 1 5.980949e-03 8.451717e-05 ; 0.491695 1.058121e-01 4.463834e-02 5.826925e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1138 CG2_Lyso_142 CB_Lyso_145 1 7.859269e-03 5.850384e-05 ; 0.441876 2.639489e-01 7.733335e-01 4.814522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1139 CG2_Lyso_142 CG_Lyso_145 1 7.266496e-03 8.218914e-05 ; 0.473785 1.606111e-01 1.687899e-01 7.675802e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1140 CG2_Lyso_142 CD_Lyso_145 1 7.806434e-03 6.804305e-05 ; 0.453651 2.239039e-01 5.880836e-01 7.911895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1141 -CG2_Lyso_142 NH1_Lyso_145 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1144 -CG2_Lyso_142 NH2_Lyso_145 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1145 -CG2_Lyso_142 C_Lyso_145 1 0.000000e+00 6.342885e-06 ; 0.368856 -6.342885e-06 1.536800e-04 5.954975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1146 -CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e-06 1.025697e-03 2.747405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1119 1150 +CG2_Lyso_142 NE_Lyso_145 1 0.000000e+00 3.144002e-06 ; 0.347902 -3.144002e-06 0.000000e+00 3.750592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1142 +CG2_Lyso_142 CZ_Lyso_145 1 0.000000e+00 2.623418e-06 ; 0.342693 -2.623418e-06 0.000000e+00 7.148180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1143 +CG2_Lyso_142 NH1_Lyso_145 1 0.000000e+00 3.283758e-06 ; 0.349165 -3.283758e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1144 +CG2_Lyso_142 NH2_Lyso_145 1 0.000000e+00 3.283758e-06 ; 0.349165 -3.283758e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1145 +CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.443490e-06 ; 0.381295 -9.443490e-06 1.025697e-03 2.747405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1119 1150 +CG2_Lyso_142 CE_Lyso_147 1 0.000000e+00 1.168704e-05 ; 0.388128 -1.168704e-05 0.000000e+00 1.584440e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1158 +CG2_Lyso_142 NZ_Lyso_147 1 0.000000e+00 4.781769e-06 ; 0.360274 -4.781769e-06 0.000000e+00 1.561082e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1159 C_Lyso_142 O_Lyso_143 1 0.000000e+00 7.914797e-06 ; 0.375725 -7.914797e-06 9.999835e-01 9.908013e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1128 C_Lyso_142 N_Lyso_144 1 0.000000e+00 1.282893e-06 ; 0.322861 -1.282893e-06 9.999996e-01 9.943464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1120 1129 C_Lyso_142 CA_Lyso_144 1 0.000000e+00 5.712585e-06 ; 0.365653 -5.712585e-06 9.999818e-01 9.239423e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1120 1130 C_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.838120e-05 ; 0.417913 -2.838120e-05 1.112160e-01 2.073976e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1120 1131 C_Lyso_142 CG_Lyso_144 1 0.000000e+00 1.179307e-05 ; 0.388421 -1.179307e-05 1.208328e-02 4.607886e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1120 1132 C_Lyso_142 OD1_Lyso_144 1 0.000000e+00 3.428124e-07 ; 0.289238 -3.428124e-07 3.459082e-02 3.740884e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1133 - C_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.474082e-06 ; 0.341024 -2.474082e-06 5.312950e-04 7.355337e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1120 1134 + C_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.077999e-06 ; 0.336101 -2.077999e-06 5.312950e-04 7.355337e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1120 1134 C_Lyso_142 C_Lyso_144 1 4.111144e-03 2.364423e-05 ; 0.423279 1.787064e-01 8.068868e-01 2.590406e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1120 1135 + C_Lyso_142 O_Lyso_144 1 0.000000e+00 4.592458e-07 ; 0.296372 -4.592458e-07 0.000000e+00 2.090659e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1136 C_Lyso_142 N_Lyso_145 1 3.391195e-03 8.913569e-06 ; 0.371492 3.225477e-01 9.915722e-01 1.998952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1120 1137 C_Lyso_142 CA_Lyso_145 1 7.322942e-03 4.643117e-05 ; 0.430217 2.887364e-01 9.970980e-01 3.852792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1120 1138 C_Lyso_142 CB_Lyso_145 1 5.907297e-03 2.951859e-05 ; 0.413477 2.955439e-01 9.813582e-01 3.326405e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1120 1139 @@ -56276,7 +64611,7 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_142 CB_Lyso_144 1 0.000000e+00 3.715640e-05 ; 0.427402 -3.715640e-05 8.021017e-03 2.856138e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1121 1131 O_Lyso_142 CG_Lyso_144 1 0.000000e+00 7.744271e-07 ; 0.309563 -7.744271e-07 2.307375e-03 1.522137e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1132 O_Lyso_142 OD1_Lyso_144 1 0.000000e+00 9.879546e-06 ; 0.382732 -9.879546e-06 4.703888e-02 3.313321e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1121 1133 - O_Lyso_142 ND2_Lyso_144 1 0.000000e+00 3.597217e-06 ; 0.351828 -3.597217e-06 3.309750e-05 1.445186e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1121 1134 + O_Lyso_142 ND2_Lyso_144 1 0.000000e+00 3.120478e-06 ; 0.347684 -3.120478e-06 3.309750e-05 1.445186e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1121 1134 O_Lyso_142 C_Lyso_144 1 1.500496e-03 3.083725e-06 ; 0.356566 1.825299e-01 9.624198e-01 2.870566e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1135 O_Lyso_142 O_Lyso_144 1 2.589422e-03 1.569663e-05 ; 0.427006 1.067921e-01 5.711168e-01 7.315875e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1121 1136 O_Lyso_142 N_Lyso_145 1 6.522426e-04 3.926263e-07 ; 0.290577 2.708813e-01 9.936564e-01 5.413633e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1121 1137 @@ -56291,7 +64626,6 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_142 CB_Lyso_146 1 7.151413e-04 3.763282e-07 ; 0.284138 3.397480e-01 9.951632e-01 8.922625e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1121 1150 O_Lyso_142 C_Lyso_146 1 1.437874e-03 5.725189e-06 ; 0.398118 9.028011e-02 8.186492e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1151 O_Lyso_142 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1152 - O_Lyso_142 N_Lyso_147 1 0.000000e+00 5.678195e-07 ; 0.301660 -5.678195e-07 4.348575e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1121 1153 O_Lyso_142 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1161 O_Lyso_142 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1172 O_Lyso_142 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1179 @@ -56316,12 +64650,12 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_143 OD1_Lyso_144 1 7.215455e-04 1.276082e-06 ; 0.347752 1.019973e-01 2.277932e-02 3.200015e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1122 1133 N_Lyso_143 ND2_Lyso_144 1 0.000000e+00 4.671557e-07 ; 0.296794 -4.671557e-07 2.458910e-03 9.740605e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1122 1134 N_Lyso_143 C_Lyso_144 1 3.205510e-03 1.671217e-05 ; 0.416411 1.537097e-01 9.242383e-02 4.799942e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1122 1135 + N_Lyso_143 O_Lyso_144 1 0.000000e+00 5.045602e-07 ; 0.298705 -5.045602e-07 0.000000e+00 2.015577e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1122 1136 N_Lyso_143 N_Lyso_145 1 3.614476e-03 1.314629e-05 ; 0.392157 2.484435e-01 1.717373e-01 1.411400e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1122 1137 N_Lyso_143 CA_Lyso_145 1 1.109946e-02 1.258049e-04 ; 0.473950 2.448197e-01 1.601698e-01 5.539750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1122 1138 N_Lyso_143 N_Lyso_146 1 1.567555e-03 6.272609e-06 ; 0.398447 9.793484e-02 9.485675e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1122 1148 N_Lyso_143 CA_Lyso_146 1 1.285780e-02 1.427540e-04 ; 0.472321 2.895244e-01 3.785968e-01 1.993250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1122 1149 N_Lyso_143 CB_Lyso_146 1 6.630094e-03 3.313081e-05 ; 0.413478 3.317014e-01 8.524103e-01 4.091000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1122 1150 - N_Lyso_143 CE_Lyso_147 1 0.000000e+00 6.998643e-06 ; 0.371893 -6.998643e-06 3.895000e-06 6.733250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1122 1158 CA_Lyso_143 CB_Lyso_144 1 0.000000e+00 5.436713e-05 ; 0.441175 -5.436713e-05 9.999916e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1131 CA_Lyso_143 CG_Lyso_144 1 0.000000e+00 2.246353e-05 ; 0.409848 -2.246353e-05 8.296385e-01 6.218430e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1132 CA_Lyso_143 OD1_Lyso_144 1 0.000000e+00 7.467578e-06 ; 0.373908 -7.467578e-06 6.084663e-01 3.171911e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1133 @@ -56331,11 +64665,19 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_143 N_Lyso_145 1 0.000000e+00 6.283514e-06 ; 0.368567 -6.283514e-06 9.999517e-01 4.554344e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1137 CA_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.337263e-05 ; 0.423593 -3.337263e-05 9.977717e-01 4.346388e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1138 CA_Lyso_143 CB_Lyso_145 1 6.545285e-03 1.454824e-04 ; 0.530250 7.361846e-02 4.647254e-01 1.127117e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1139 + CA_Lyso_143 CG_Lyso_145 1 0.000000e+00 2.603915e-05 ; 0.414924 -2.603915e-05 0.000000e+00 1.286191e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1140 + CA_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.924538e-05 ; 0.404601 -1.924538e-05 0.000000e+00 4.214647e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1141 + CA_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.678202e-06 ; 0.343284 -2.678202e-06 0.000000e+00 8.470355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1142 + CA_Lyso_143 CZ_Lyso_145 1 0.000000e+00 5.041476e-06 ; 0.361865 -5.041476e-06 0.000000e+00 9.296495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1143 + CA_Lyso_143 NH1_Lyso_145 1 0.000000e+00 3.730111e-06 ; 0.352893 -3.730111e-06 0.000000e+00 7.870097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1144 + CA_Lyso_143 NH2_Lyso_145 1 0.000000e+00 3.730111e-06 ; 0.352893 -3.730111e-06 0.000000e+00 7.870097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1145 CA_Lyso_143 C_Lyso_145 1 8.575830e-03 1.165054e-04 ; 0.488478 1.578142e-01 7.120448e-01 3.417103e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1146 + CA_Lyso_143 O_Lyso_145 1 0.000000e+00 2.690000e-06 ; 0.343410 -2.690000e-06 0.000000e+00 3.885303e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1147 CA_Lyso_143 N_Lyso_146 1 4.848036e-03 2.298235e-05 ; 0.409862 2.556686e-01 9.916647e-01 7.240187e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1148 CA_Lyso_143 CA_Lyso_146 1 6.099731e-03 4.966730e-05 ; 0.448532 1.872798e-01 9.920416e-01 2.700462e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1149 CA_Lyso_143 CB_Lyso_146 1 2.425809e-03 7.555453e-06 ; 0.382150 1.947119e-01 9.919968e-01 2.340497e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1123 1150 CA_Lyso_143 C_Lyso_146 1 1.701192e-02 2.267740e-04 ; 0.486938 3.190460e-01 6.681714e-01 1.344600e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1151 + CA_Lyso_143 O_Lyso_146 1 0.000000e+00 4.534021e-06 ; 0.358680 -4.534021e-06 0.000000e+00 2.623882e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1152 CA_Lyso_143 N_Lyso_147 1 1.006947e-02 7.493011e-05 ; 0.441850 3.382958e-01 9.677381e-01 8.611500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1153 CA_Lyso_143 CA_Lyso_147 1 3.015531e-02 6.708518e-04 ; 0.530327 3.388763e-01 9.786083e-01 9.587150e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1154 CA_Lyso_143 CB_Lyso_147 1 1.948181e-02 2.802224e-04 ; 0.493150 3.386069e-01 9.735497e-01 9.260300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1155 @@ -56349,9 +64691,24 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CB_Lyso_143 OD1_Lyso_144 1 1.562461e-03 3.873644e-06 ; 0.367890 1.575573e-01 4.843748e-01 2.336038e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1133 CB_Lyso_143 ND2_Lyso_144 1 0.000000e+00 1.865803e-05 ; 0.403558 -1.865803e-05 9.263755e-02 2.659691e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1124 1134 CB_Lyso_143 C_Lyso_144 1 0.000000e+00 7.993138e-05 ; 0.455575 -7.993138e-05 3.597914e-02 6.529510e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1135 + CB_Lyso_143 O_Lyso_144 1 0.000000e+00 1.728471e-06 ; 0.330983 -1.728471e-06 0.000000e+00 2.625458e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1136 + CB_Lyso_143 N_Lyso_145 1 0.000000e+00 2.907799e-06 ; 0.345645 -2.907799e-06 0.000000e+00 1.295592e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1137 + CB_Lyso_143 CA_Lyso_145 1 0.000000e+00 2.440319e-05 ; 0.412687 -2.440319e-05 0.000000e+00 1.614874e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1138 + CB_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.149272e-05 ; 0.387586 -1.149272e-05 0.000000e+00 8.094019e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1139 + CB_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.485978e-05 ; 0.395975 -1.485978e-05 0.000000e+00 9.557999e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1140 + CB_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.115543e-05 ; 0.386626 -1.115543e-05 0.000000e+00 5.385584e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1141 + CB_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.765820e-06 ; 0.344206 -2.765820e-06 0.000000e+00 2.131284e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1142 + CB_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.490950e-06 ; 0.358395 -4.490950e-06 0.000000e+00 2.327670e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1143 + CB_Lyso_143 NH1_Lyso_145 1 0.000000e+00 4.604563e-06 ; 0.359142 -4.604563e-06 0.000000e+00 2.061231e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1144 + CB_Lyso_143 NH2_Lyso_145 1 0.000000e+00 4.604563e-06 ; 0.359142 -4.604563e-06 0.000000e+00 2.061231e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1145 + CB_Lyso_143 C_Lyso_145 1 0.000000e+00 3.715158e-06 ; 0.352775 -3.715158e-06 0.000000e+00 4.084008e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1146 + CB_Lyso_143 O_Lyso_145 1 0.000000e+00 3.032929e-06 ; 0.346861 -3.032929e-06 0.000000e+00 4.954600e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1147 + CB_Lyso_143 N_Lyso_146 1 0.000000e+00 1.338711e-06 ; 0.324009 -1.338711e-06 0.000000e+00 1.010252e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1148 CB_Lyso_143 CA_Lyso_146 1 0.000000e+00 2.267020e-04 ; 0.496922 -2.267020e-04 1.854770e-02 3.830874e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1149 CB_Lyso_143 CB_Lyso_146 1 4.669323e-03 5.578112e-05 ; 0.478122 9.771485e-02 2.013182e-01 3.071021e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1124 1150 - CB_Lyso_143 CA_Lyso_147 1 0.000000e+00 4.660140e-05 ; 0.435545 -4.660140e-05 3.160500e-05 2.461870e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1154 + CB_Lyso_143 C_Lyso_146 1 0.000000e+00 6.200660e-06 ; 0.368160 -6.200660e-06 0.000000e+00 3.021925e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1151 + CB_Lyso_143 O_Lyso_146 1 0.000000e+00 2.051016e-06 ; 0.335736 -2.051016e-06 0.000000e+00 4.026822e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1152 + CB_Lyso_143 CA_Lyso_147 1 0.000000e+00 3.026762e-05 ; 0.420160 -3.026762e-05 3.160500e-05 2.461870e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1154 CB_Lyso_143 CB_Lyso_147 1 7.991184e-03 1.237464e-04 ; 0.499253 1.290118e-01 2.638583e-02 2.204055e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1155 CB_Lyso_143 CG_Lyso_147 1 1.116535e-02 1.186309e-04 ; 0.468872 2.627161e-01 5.126299e-01 3.268082e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1156 CB_Lyso_143 CD_Lyso_147 1 6.070540e-03 3.655098e-05 ; 0.426526 2.520552e-01 5.926577e-01 4.638590e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1157 @@ -56364,7 +64721,26 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CG_Lyso_143 CG_Lyso_144 1 3.601079e-03 2.185674e-05 ; 0.427096 1.483269e-01 2.324296e-01 1.338837e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1132 CG_Lyso_143 OD1_Lyso_144 1 1.144682e-03 2.049942e-06 ; 0.348479 1.597968e-01 2.101899e-01 9.709437e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1133 CG_Lyso_143 ND2_Lyso_144 1 1.387509e-03 4.632934e-06 ; 0.386607 1.038857e-01 7.881532e-02 1.067679e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1125 1134 - CG_Lyso_143 CB_Lyso_146 1 0.000000e+00 1.826971e-05 ; 0.402851 -1.826971e-05 4.516750e-05 1.758675e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1125 1150 + CG_Lyso_143 C_Lyso_144 1 0.000000e+00 2.961974e-06 ; 0.346177 -2.961974e-06 0.000000e+00 3.033057e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1135 + CG_Lyso_143 O_Lyso_144 1 0.000000e+00 9.078760e-07 ; 0.313691 -9.078760e-07 0.000000e+00 1.735176e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1136 + CG_Lyso_143 N_Lyso_145 1 0.000000e+00 1.417974e-06 ; 0.325566 -1.417974e-06 0.000000e+00 1.079327e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1137 + CG_Lyso_143 CA_Lyso_145 1 0.000000e+00 1.567448e-05 ; 0.397740 -1.567448e-05 0.000000e+00 2.716971e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1138 + CG_Lyso_143 CB_Lyso_145 1 0.000000e+00 8.298418e-06 ; 0.377210 -8.298418e-06 0.000000e+00 1.965264e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1139 + CG_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.104747e-05 ; 0.386312 -1.104747e-05 0.000000e+00 3.542570e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1140 + CG_Lyso_143 CD_Lyso_145 1 0.000000e+00 9.166541e-06 ; 0.380350 -9.166541e-06 0.000000e+00 2.629970e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1141 + CG_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.276700e-06 ; 0.338669 -2.276700e-06 0.000000e+00 1.275655e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1142 + CG_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.260821e-06 ; 0.356827 -4.260821e-06 0.000000e+00 1.828114e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1143 + CG_Lyso_143 NH1_Lyso_145 1 0.000000e+00 3.863808e-06 ; 0.353930 -3.863808e-06 0.000000e+00 1.157911e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1144 + CG_Lyso_143 NH2_Lyso_145 1 0.000000e+00 3.863808e-06 ; 0.353930 -3.863808e-06 0.000000e+00 1.157911e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1145 + CG_Lyso_143 C_Lyso_145 1 0.000000e+00 2.215482e-06 ; 0.337901 -2.215482e-06 0.000000e+00 7.582447e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1146 + CG_Lyso_143 O_Lyso_145 1 0.000000e+00 1.891076e-06 ; 0.333472 -1.891076e-06 0.000000e+00 1.410681e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1147 + CG_Lyso_143 N_Lyso_146 1 0.000000e+00 3.358609e-06 ; 0.349822 -3.358609e-06 0.000000e+00 1.858855e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1148 + CG_Lyso_143 CA_Lyso_146 1 0.000000e+00 1.562813e-05 ; 0.397642 -1.562813e-05 0.000000e+00 1.594837e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1149 + CG_Lyso_143 CB_Lyso_146 1 0.000000e+00 1.290809e-05 ; 0.391356 -1.290809e-05 4.516750e-05 1.758675e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1125 1150 + CG_Lyso_143 O_Lyso_146 1 0.000000e+00 1.796124e-06 ; 0.332043 -1.796124e-06 0.000000e+00 1.571735e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1152 + CG_Lyso_143 CA_Lyso_147 1 0.000000e+00 2.851936e-05 ; 0.418082 -2.851936e-05 0.000000e+00 1.635725e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1154 + CG_Lyso_143 CB_Lyso_147 1 0.000000e+00 1.404429e-05 ; 0.394117 -1.404429e-05 0.000000e+00 1.804770e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1155 + CG_Lyso_143 CG_Lyso_147 1 0.000000e+00 1.518757e-05 ; 0.396696 -1.518757e-05 0.000000e+00 3.131007e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1156 CG_Lyso_143 CD_Lyso_147 1 0.000000e+00 2.715402e-04 ; 0.504452 -2.715402e-04 1.058114e-02 4.296352e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1157 CG_Lyso_143 CE_Lyso_147 1 8.549118e-03 1.032245e-04 ; 0.478972 1.770109e-01 1.685122e-01 5.589282e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1158 CG_Lyso_143 NZ_Lyso_147 1 4.425034e-03 3.858346e-05 ; 0.453678 1.268738e-01 5.390678e-02 4.692047e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1125 1159 @@ -56375,12 +64751,17 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CD_Lyso_143 CG_Lyso_144 1 2.878324e-03 2.553768e-05 ; 0.454995 8.110320e-02 3.959549e-02 8.315120e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1132 CD_Lyso_143 OD1_Lyso_144 1 1.669321e-03 5.832075e-06 ; 0.389536 1.194528e-01 6.799684e-02 6.826920e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1126 1133 CD_Lyso_143 ND2_Lyso_144 1 2.167576e-03 1.332811e-05 ; 0.428022 8.812928e-02 3.550313e-02 6.512875e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1126 1134 - CD_Lyso_143 C_Lyso_144 1 0.000000e+00 8.409304e-06 ; 0.377627 -8.409304e-06 6.909750e-05 1.939860e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1135 - CD_Lyso_143 N_Lyso_145 1 0.000000e+00 3.629710e-06 ; 0.352092 -3.629710e-06 6.452600e-04 4.653975e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1137 - CD_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.240052e-05 ; 0.422551 -3.240052e-05 5.121225e-04 1.203972e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1126 1138 - CD_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.577289e-05 ; 0.397948 -1.577289e-05 5.001275e-04 1.223115e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1139 + CD_Lyso_143 C_Lyso_144 1 0.000000e+00 5.823265e-06 ; 0.366238 -5.823265e-06 6.909750e-05 1.939860e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1135 + CD_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.634512e-05 ; 0.399131 -1.634512e-05 0.000000e+00 5.469342e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1140 + CD_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.581160e-05 ; 0.398029 -1.581160e-05 0.000000e+00 4.229407e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1141 + CD_Lyso_143 NE_Lyso_145 1 0.000000e+00 3.380926e-06 ; 0.350015 -3.380926e-06 0.000000e+00 1.944737e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1142 + CD_Lyso_143 CZ_Lyso_145 1 0.000000e+00 6.464790e-06 ; 0.369442 -6.464790e-06 0.000000e+00 4.121160e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1143 + CD_Lyso_143 NH1_Lyso_145 1 0.000000e+00 2.950130e-06 ; 0.346062 -2.950130e-06 0.000000e+00 5.927815e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1144 + CD_Lyso_143 NH2_Lyso_145 1 0.000000e+00 2.950130e-06 ; 0.346062 -2.950130e-06 0.000000e+00 5.927815e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1145 + CD_Lyso_143 CA_Lyso_146 1 0.000000e+00 2.907873e-05 ; 0.418759 -2.907873e-05 0.000000e+00 1.864320e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1126 1149 CD_Lyso_143 CB_Lyso_146 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 6.119777e-03 4.382495e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1126 1150 - CD_Lyso_143 CE_Lyso_147 1 0.000000e+00 3.357536e-05 ; 0.423807 -3.357536e-05 1.150000e-07 1.761622e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1158 + CD_Lyso_143 CE_Lyso_147 1 0.000000e+00 1.399408e-05 ; 0.393999 -1.399408e-05 1.150000e-07 1.761622e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1158 + CD_Lyso_143 NZ_Lyso_147 1 0.000000e+00 5.644826e-06 ; 0.365290 -5.644826e-06 0.000000e+00 1.577925e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1126 1159 C_Lyso_143 CG_Lyso_144 1 0.000000e+00 5.740753e-06 ; 0.365803 -5.740753e-06 9.551003e-01 9.435072e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1132 C_Lyso_143 OD1_Lyso_144 1 0.000000e+00 2.362541e-06 ; 0.339715 -2.362541e-06 7.461252e-01 4.087260e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1127 1133 C_Lyso_143 ND2_Lyso_144 1 0.000000e+00 1.386369e-05 ; 0.393692 -1.386369e-05 1.520534e-01 5.018945e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1127 1134 @@ -56388,7 +64769,12 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- C_Lyso_143 N_Lyso_145 1 0.000000e+00 1.261724e-06 ; 0.322414 -1.261724e-06 1.000000e+00 9.435878e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1137 C_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.791990e-06 ; 0.360338 -4.791990e-06 9.979351e-01 7.512843e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1127 1138 C_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.283078e-05 ; 0.391160 -1.283078e-05 3.841705e-01 1.740026e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1139 + C_Lyso_143 CG_Lyso_145 1 0.000000e+00 5.574522e-06 ; 0.364908 -5.574522e-06 0.000000e+00 1.599174e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1140 + C_Lyso_143 CD_Lyso_145 1 0.000000e+00 3.478834e-06 ; 0.350848 -3.478834e-06 0.000000e+00 2.689069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1141 + C_Lyso_143 NE_Lyso_145 1 0.000000e+00 1.620918e-06 ; 0.329215 -1.620918e-06 0.000000e+00 2.350105e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1142 + C_Lyso_143 CZ_Lyso_145 1 0.000000e+00 2.739284e-06 ; 0.343930 -2.739284e-06 0.000000e+00 2.053485e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1143 C_Lyso_143 C_Lyso_145 1 2.998554e-03 1.341693e-05 ; 0.405935 1.675370e-01 9.775157e-01 3.890643e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1146 + C_Lyso_143 O_Lyso_145 1 0.000000e+00 5.218021e-07 ; 0.299543 -5.218021e-07 0.000000e+00 2.912044e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1127 1147 C_Lyso_143 N_Lyso_146 1 1.657106e-03 2.719190e-06 ; 0.343438 2.524650e-01 9.920012e-01 7.703172e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1148 C_Lyso_143 CA_Lyso_146 1 3.720495e-03 1.537265e-05 ; 0.400582 2.251089e-01 9.920055e-01 1.304023e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1127 1149 C_Lyso_143 CB_Lyso_146 1 2.682601e-03 7.693804e-06 ; 0.376933 2.338358e-01 9.918866e-01 1.102307e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1127 1150 @@ -56410,6 +64796,11 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_143 N_Lyso_145 1 0.000000e+00 2.317471e-06 ; 0.339170 -2.317471e-06 9.910672e-01 6.099738e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1137 O_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.266522e-06 ; 0.356867 -4.266522e-06 9.883203e-01 4.601660e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1128 1138 O_Lyso_143 CB_Lyso_145 1 0.000000e+00 2.221112e-06 ; 0.337972 -2.221112e-06 1.488002e-03 1.731467e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1139 + O_Lyso_143 CG_Lyso_145 1 0.000000e+00 3.897746e-06 ; 0.354189 -3.897746e-06 0.000000e+00 1.748761e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1140 + O_Lyso_143 CD_Lyso_145 1 0.000000e+00 2.172168e-06 ; 0.337345 -2.172168e-06 0.000000e+00 5.642384e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1141 + O_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.015935e-07 ; 0.293077 -4.015935e-07 0.000000e+00 8.329317e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1143 + O_Lyso_143 NH1_Lyso_145 1 0.000000e+00 5.513980e-07 ; 0.300923 -5.513980e-07 0.000000e+00 3.816735e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1144 + O_Lyso_143 NH2_Lyso_145 1 0.000000e+00 5.513980e-07 ; 0.300923 -5.513980e-07 0.000000e+00 3.816735e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1145 O_Lyso_143 C_Lyso_145 1 1.472065e-03 2.875506e-06 ; 0.353561 1.883994e-01 9.195087e-01 2.449668e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1146 O_Lyso_143 O_Lyso_145 1 2.345362e-03 1.334108e-05 ; 0.422503 1.030787e-01 5.978627e-01 8.225757e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1128 1147 O_Lyso_143 N_Lyso_146 1 5.250618e-04 2.911479e-07 ; 0.286627 2.367267e-01 9.880256e-01 1.038603e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1148 @@ -56426,7 +64817,6 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_143 NZ_Lyso_147 1 2.213395e-04 5.746243e-08 ; 0.252573 2.131443e-01 8.707038e-02 7.415850e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1128 1159 O_Lyso_143 C_Lyso_147 1 1.527711e-03 6.112761e-06 ; 0.398443 9.545193e-02 9.043127e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1160 O_Lyso_143 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1161 - O_Lyso_143 N_Lyso_148 1 0.000000e+00 6.606453e-07 ; 0.305490 -6.606453e-07 1.226850e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1162 O_Lyso_143 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1172 O_Lyso_143 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1179 O_Lyso_143 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1187 @@ -56449,7 +64839,10 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_144 ND2_Lyso_144 1 0.000000e+00 6.356105e-06 ; 0.368920 -6.356105e-06 9.176067e-01 8.704107e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1129 1134 N_Lyso_144 CA_Lyso_145 1 0.000000e+00 4.316649e-06 ; 0.357214 -4.316649e-06 1.000000e+00 9.999320e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1129 1138 N_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.446516e-06 ; 0.364203 -5.446516e-06 5.753568e-01 2.235786e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1139 + N_Lyso_144 CG_Lyso_145 1 0.000000e+00 2.961241e-06 ; 0.346170 -2.961241e-06 0.000000e+00 1.273463e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1140 + N_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.212312e-06 ; 0.321342 -1.212312e-06 0.000000e+00 7.395515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1141 N_Lyso_144 C_Lyso_145 1 2.245065e-03 1.091355e-05 ; 0.411582 1.154600e-01 5.141657e-01 5.574513e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1129 1146 + N_Lyso_144 O_Lyso_145 1 0.000000e+00 2.561616e-07 ; 0.282299 -2.561616e-07 0.000000e+00 2.168781e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1129 1147 N_Lyso_144 N_Lyso_146 1 2.918448e-03 9.065703e-06 ; 0.381981 2.348781e-01 7.370318e-01 8.028172e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1148 N_Lyso_144 CA_Lyso_146 1 1.004140e-02 1.012126e-04 ; 0.464772 2.490545e-01 7.174252e-01 5.948882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1129 1149 N_Lyso_144 CB_Lyso_146 1 3.534714e-03 2.444363e-05 ; 0.436484 1.277859e-01 4.232618e-02 3.619980e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1129 1150 @@ -56460,16 +64853,20 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_144 CD_Lyso_147 1 5.694228e-03 2.762220e-05 ; 0.411438 2.934618e-01 4.083959e-01 3.087200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1157 N_Lyso_144 CE_Lyso_147 1 2.109319e-03 4.467481e-06 ; 0.358360 2.489785e-01 1.735146e-01 4.915725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1158 N_Lyso_144 NZ_Lyso_147 1 1.700219e-03 4.654224e-06 ; 0.374016 1.552752e-01 2.859304e-02 2.844250e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1129 1159 - N_Lyso_144 NH1_Lyso_148 1 0.000000e+00 1.067238e-06 ; 0.317947 -1.067238e-06 3.431975e-04 1.387550e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1169 - N_Lyso_144 NH2_Lyso_148 1 0.000000e+00 1.067238e-06 ; 0.317947 -1.067238e-06 3.431975e-04 1.387550e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1170 CA_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.198498e-05 ; 0.439531 -5.198498e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1139 CA_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 6.004404e-02 8.616486e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1140 + CA_Lyso_144 CD_Lyso_145 1 0.000000e+00 2.948028e-05 ; 0.419238 -2.948028e-05 0.000000e+00 3.034362e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1141 + CA_Lyso_144 NE_Lyso_145 1 0.000000e+00 2.976544e-06 ; 0.346319 -2.976544e-06 0.000000e+00 1.092060e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1142 + CA_Lyso_144 CZ_Lyso_145 1 0.000000e+00 4.079812e-06 ; 0.355539 -4.079812e-06 0.000000e+00 6.265085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1143 + CA_Lyso_144 NH1_Lyso_145 1 0.000000e+00 4.526762e-06 ; 0.358632 -4.526762e-06 0.000000e+00 9.522982e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1144 + CA_Lyso_144 NH2_Lyso_145 1 0.000000e+00 4.526762e-06 ; 0.358632 -4.526762e-06 0.000000e+00 9.522982e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1145 CA_Lyso_144 C_Lyso_145 1 0.000000e+00 8.233390e-06 ; 0.376963 -8.233390e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1146 CA_Lyso_144 O_Lyso_145 1 0.000000e+00 3.122265e-05 ; 0.421249 -3.122265e-05 2.517162e-01 6.671669e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1147 CA_Lyso_144 N_Lyso_146 1 0.000000e+00 4.111185e-06 ; 0.355766 -4.111185e-06 1.000000e+00 4.852653e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1148 CA_Lyso_144 CA_Lyso_146 1 0.000000e+00 2.441311e-05 ; 0.412701 -2.441311e-05 9.998181e-01 4.623889e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1149 CA_Lyso_144 CB_Lyso_146 1 6.757274e-03 1.254207e-04 ; 0.514556 9.101516e-02 5.937908e-01 1.030439e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1130 1150 CA_Lyso_144 C_Lyso_146 1 9.998549e-03 1.308732e-04 ; 0.485459 1.909691e-01 7.682225e-01 1.947886e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1151 + CA_Lyso_144 O_Lyso_146 1 0.000000e+00 2.536747e-06 ; 0.341735 -2.536747e-06 0.000000e+00 2.983802e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1152 CA_Lyso_144 N_Lyso_147 1 5.612689e-03 2.629128e-05 ; 0.409047 2.995506e-01 9.989719e-01 3.134852e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1153 CA_Lyso_144 CA_Lyso_147 1 8.911799e-03 7.997543e-05 ; 0.455860 2.482642e-01 9.999906e-01 8.418962e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1154 CA_Lyso_144 CB_Lyso_147 1 3.769492e-03 1.399776e-05 ; 0.393516 2.537740e-01 1.000000e+00 7.572125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1155 @@ -56478,6 +64875,7 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_144 CE_Lyso_147 1 3.759674e-03 1.474739e-05 ; 0.397125 2.396212e-01 5.913571e-01 5.879522e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1158 CA_Lyso_144 NZ_Lyso_147 1 4.885921e-03 3.067638e-05 ; 0.429513 1.945489e-01 1.609434e-01 3.809197e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1130 1159 CA_Lyso_144 C_Lyso_147 1 1.655017e-02 2.360794e-04 ; 0.492466 2.900592e-01 3.825133e-01 6.276975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1160 + CA_Lyso_144 O_Lyso_147 1 0.000000e+00 4.212770e-06 ; 0.356490 -4.212770e-06 0.000000e+00 1.581902e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1161 CA_Lyso_144 N_Lyso_148 1 1.199088e-02 1.085039e-04 ; 0.456491 3.312813e-01 8.455473e-01 6.381750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1162 CA_Lyso_144 CA_Lyso_148 1 3.664718e-02 1.008751e-03 ; 0.549487 3.328414e-01 8.713158e-01 4.533775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1163 CA_Lyso_144 CB_Lyso_148 1 2.463451e-02 4.661243e-04 ; 0.516210 3.254813e-01 7.562538e-01 4.486825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1164 @@ -56489,14 +64887,25 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_144 NH2_Lyso_148 1 4.711587e-03 1.651870e-05 ; 0.389764 3.359686e-01 9.253572e-01 8.372950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1170 CB_Lyso_144 CA_Lyso_145 1 0.000000e+00 2.822689e-05 ; 0.417723 -2.822689e-05 9.999674e-01 9.999998e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1138 CB_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.086938e-05 ; 0.407342 -2.086938e-05 9.375385e-01 5.312295e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1139 + CB_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.506721e-05 ; 0.396433 -1.506721e-05 0.000000e+00 1.686813e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1140 + CB_Lyso_144 CD_Lyso_145 1 0.000000e+00 9.464367e-06 ; 0.381365 -9.464367e-06 0.000000e+00 3.385630e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1141 + CB_Lyso_144 NE_Lyso_145 1 0.000000e+00 4.248149e-06 ; 0.356738 -4.248149e-06 0.000000e+00 3.988412e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1142 + CB_Lyso_144 CZ_Lyso_145 1 0.000000e+00 7.257072e-06 ; 0.373018 -7.257072e-06 0.000000e+00 3.738787e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1143 CB_Lyso_144 C_Lyso_145 1 0.000000e+00 7.712553e-05 ; 0.454220 -7.712553e-05 4.895894e-02 5.427727e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1146 + CB_Lyso_144 O_Lyso_145 1 0.000000e+00 1.856546e-06 ; 0.332960 -1.856546e-06 0.000000e+00 1.915568e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1147 + CB_Lyso_144 N_Lyso_146 1 0.000000e+00 3.207276e-06 ; 0.348480 -3.207276e-06 0.000000e+00 1.031751e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1148 + CB_Lyso_144 CA_Lyso_146 1 0.000000e+00 2.676881e-05 ; 0.415881 -2.676881e-05 0.000000e+00 1.419410e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1149 + CB_Lyso_144 CB_Lyso_146 1 0.000000e+00 9.340424e-06 ; 0.380946 -9.340424e-06 0.000000e+00 6.298001e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1131 1150 + CB_Lyso_144 C_Lyso_146 1 0.000000e+00 3.492511e-06 ; 0.350963 -3.492511e-06 0.000000e+00 2.153425e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1151 + CB_Lyso_144 O_Lyso_146 1 0.000000e+00 2.978058e-06 ; 0.346333 -2.978058e-06 0.000000e+00 3.086103e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1152 + CB_Lyso_144 N_Lyso_147 1 0.000000e+00 4.131359e-06 ; 0.355911 -4.131359e-06 0.000000e+00 3.239880e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1153 CB_Lyso_144 CA_Lyso_147 1 7.118167e-03 1.652224e-04 ; 0.534093 7.666681e-02 5.201128e-02 1.189584e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1154 CB_Lyso_144 CB_Lyso_147 1 1.031227e-02 1.312192e-04 ; 0.483178 2.026056e-01 3.996824e-01 8.101137e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1155 CB_Lyso_144 CG_Lyso_147 1 3.852211e-03 4.672383e-05 ; 0.479334 7.940023e-02 3.782187e-02 8.207247e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1156 CB_Lyso_144 CD_Lyso_147 1 7.973697e-03 9.166534e-05 ; 0.475070 1.734021e-01 2.132076e-01 7.580297e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1157 CB_Lyso_144 CE_Lyso_147 1 3.528933e-03 2.394113e-05 ; 0.435094 1.300416e-01 1.001161e-01 8.198795e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1158 CB_Lyso_144 NZ_Lyso_147 1 2.226053e-03 1.400523e-05 ; 0.429661 8.845469e-02 3.085199e-02 5.624317e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1131 1159 - CB_Lyso_144 CA_Lyso_148 1 0.000000e+00 4.035418e-05 ; 0.430352 -4.035418e-05 2.488000e-04 8.886500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1163 + CB_Lyso_144 O_Lyso_147 1 0.000000e+00 2.134030e-06 ; 0.336848 -2.134030e-06 0.000000e+00 2.115902e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1161 CB_Lyso_144 CB_Lyso_148 1 4.252864e-03 6.243626e-05 ; 0.494834 7.242126e-02 5.805665e-03 1.139615e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1164 CB_Lyso_144 CG_Lyso_148 1 1.528163e-02 2.063528e-04 ; 0.487985 2.829236e-01 3.729601e-01 1.611675e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1165 CB_Lyso_144 CD_Lyso_148 1 1.250268e-02 1.627263e-04 ; 0.485001 2.401531e-01 2.013311e-01 1.981335e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1166 @@ -56508,13 +64917,23 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CG_Lyso_144 N_Lyso_145 1 0.000000e+00 1.774848e-06 ; 0.331714 -1.774848e-06 7.803484e-01 8.209844e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1137 CG_Lyso_144 CA_Lyso_145 1 0.000000e+00 2.004874e-05 ; 0.405982 -2.004874e-05 2.008119e-01 4.672830e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1138 CG_Lyso_144 CB_Lyso_145 1 0.000000e+00 7.486858e-06 ; 0.373989 -7.486858e-06 5.355736e-02 6.038228e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1139 + CG_Lyso_144 CG_Lyso_145 1 0.000000e+00 5.362688e-06 ; 0.363732 -5.362688e-06 0.000000e+00 3.892846e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1140 + CG_Lyso_144 CD_Lyso_145 1 0.000000e+00 2.619634e-06 ; 0.342652 -2.619634e-06 0.000000e+00 9.583753e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1141 + CG_Lyso_144 NE_Lyso_145 1 0.000000e+00 1.540818e-06 ; 0.327828 -1.540818e-06 0.000000e+00 1.660270e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1142 + CG_Lyso_144 CZ_Lyso_145 1 0.000000e+00 2.606241e-06 ; 0.342506 -2.606241e-06 0.000000e+00 1.468985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1143 + CG_Lyso_144 C_Lyso_145 1 0.000000e+00 2.076320e-06 ; 0.336079 -2.076320e-06 0.000000e+00 1.414986e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1146 + CG_Lyso_144 O_Lyso_145 1 0.000000e+00 7.423957e-07 ; 0.308475 -7.423957e-07 0.000000e+00 9.187489e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1132 1147 + CG_Lyso_144 N_Lyso_146 1 0.000000e+00 9.407335e-07 ; 0.314622 -9.407335e-07 0.000000e+00 2.859144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1148 + CG_Lyso_144 CA_Lyso_146 1 0.000000e+00 8.769871e-06 ; 0.378951 -8.769871e-06 0.000000e+00 5.028281e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1149 + CG_Lyso_144 CB_Lyso_146 1 0.000000e+00 3.280398e-06 ; 0.349135 -3.280398e-06 0.000000e+00 3.169188e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1132 1150 + CG_Lyso_144 C_Lyso_146 1 0.000000e+00 3.086042e-06 ; 0.347363 -3.086042e-06 0.000000e+00 4.916420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1151 + CG_Lyso_144 O_Lyso_146 1 0.000000e+00 4.562185e-07 ; 0.296209 -4.562185e-07 0.000000e+00 1.161148e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1132 1152 CG_Lyso_144 CA_Lyso_147 1 0.000000e+00 1.432885e-05 ; 0.394776 -1.432885e-05 2.062032e-03 3.911040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1154 CG_Lyso_144 CB_Lyso_147 1 3.456132e-03 2.665619e-05 ; 0.444496 1.120270e-01 3.803061e-02 4.404807e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1155 CG_Lyso_144 CG_Lyso_147 1 0.000000e+00 9.247618e-05 ; 0.461143 -9.247618e-05 9.626625e-03 3.983845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1156 CG_Lyso_144 CD_Lyso_147 1 4.176335e-03 2.551750e-05 ; 0.427570 1.708805e-01 1.280736e-01 4.779870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1157 CG_Lyso_144 CE_Lyso_147 1 1.914029e-03 6.796858e-06 ; 0.390595 1.347500e-01 8.088840e-02 6.050402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1158 CG_Lyso_144 NZ_Lyso_147 1 9.050888e-04 1.767317e-06 ; 0.353539 1.158799e-01 4.420586e-02 4.754175e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1132 1159 - CG_Lyso_144 N_Lyso_148 1 0.000000e+00 1.617333e-06 ; 0.329155 -1.617333e-06 8.972750e-04 6.913250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1162 CG_Lyso_144 CB_Lyso_148 1 2.576114e-03 1.540835e-05 ; 0.426054 1.076748e-01 1.144103e-02 6.217175e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1164 CG_Lyso_144 CG_Lyso_148 1 4.113276e-03 2.126684e-05 ; 0.415833 1.988900e-01 6.618313e-02 1.283190e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1165 CG_Lyso_144 CD_Lyso_148 1 2.917810e-03 1.202166e-05 ; 0.400391 1.770474e-01 5.910621e-02 1.959085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1166 @@ -56528,15 +64947,25 @@ OD1_Lyso_144 O_Lyso_144 1 0.000000e+00 1.710677e-06 ; 0.330697 -1.710677e- OD1_Lyso_144 N_Lyso_145 1 0.000000e+00 2.811200e-07 ; 0.284495 -2.811200e-07 1.161001e-01 2.961776e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1137 OD1_Lyso_144 CA_Lyso_145 1 0.000000e+00 3.606323e-06 ; 0.351902 -3.606323e-06 9.774152e-02 2.481749e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1133 1138 OD1_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.455532e-06 ; 0.340810 -2.455532e-06 5.589635e-02 3.853477e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1139 -OD1_Lyso_144 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1147 -OD1_Lyso_144 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1152 +OD1_Lyso_144 CG_Lyso_145 1 0.000000e+00 5.024914e-06 ; 0.361766 -5.024914e-06 0.000000e+00 2.823778e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1140 +OD1_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.614062e-06 ; 0.329099 -1.614062e-06 0.000000e+00 1.050995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1141 +OD1_Lyso_144 NE_Lyso_145 1 0.000000e+00 5.466004e-07 ; 0.300704 -5.466004e-07 0.000000e+00 3.575107e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1142 +OD1_Lyso_144 CZ_Lyso_145 1 0.000000e+00 9.105468e-07 ; 0.313768 -9.105468e-07 0.000000e+00 2.791850e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1143 +OD1_Lyso_144 NH1_Lyso_145 1 0.000000e+00 4.822449e-07 ; 0.297581 -4.822449e-07 0.000000e+00 1.486915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1144 +OD1_Lyso_144 NH2_Lyso_145 1 0.000000e+00 4.822449e-07 ; 0.297581 -4.822449e-07 0.000000e+00 1.486915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1145 +OD1_Lyso_144 C_Lyso_145 1 0.000000e+00 6.793230e-07 ; 0.306201 -6.793230e-07 0.000000e+00 8.279457e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1146 +OD1_Lyso_144 O_Lyso_145 1 0.000000e+00 9.599557e-06 ; 0.381816 -9.599557e-06 0.000000e+00 1.833051e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1147 +OD1_Lyso_144 N_Lyso_146 1 0.000000e+00 5.550847e-07 ; 0.301090 -5.550847e-07 0.000000e+00 2.597044e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1148 +OD1_Lyso_144 CA_Lyso_146 1 0.000000e+00 3.696921e-06 ; 0.352631 -3.696921e-06 0.000000e+00 4.449611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1133 1149 +OD1_Lyso_144 CB_Lyso_146 1 0.000000e+00 3.043520e-06 ; 0.346962 -3.043520e-06 0.000000e+00 3.094061e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1133 1150 +OD1_Lyso_144 C_Lyso_146 1 0.000000e+00 9.881060e-07 ; 0.315913 -9.881060e-07 0.000000e+00 5.156857e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1151 +OD1_Lyso_144 O_Lyso_146 1 0.000000e+00 1.412744e-05 ; 0.394311 -1.412744e-05 0.000000e+00 2.680074e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1152 OD1_Lyso_144 CB_Lyso_147 1 1.393983e-03 3.251634e-06 ; 0.364173 1.494010e-01 6.066111e-02 3.422712e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1155 OD1_Lyso_144 CG_Lyso_147 1 1.287919e-03 3.643230e-06 ; 0.376068 1.138232e-01 3.488559e-02 3.903272e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1156 OD1_Lyso_144 CD_Lyso_147 1 1.133326e-03 1.523433e-06 ; 0.332209 2.107787e-01 2.495480e-01 4.321980e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1157 OD1_Lyso_144 CE_Lyso_147 1 5.429991e-04 4.307979e-07 ; 0.304261 1.711058e-01 1.380948e-01 5.131582e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1158 OD1_Lyso_144 NZ_Lyso_147 1 1.321521e-04 2.731069e-08 ; 0.243151 1.598658e-01 9.754073e-02 4.499787e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1133 1159 -OD1_Lyso_144 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1161 -OD1_Lyso_144 N_Lyso_148 1 0.000000e+00 4.986682e-07 ; 0.298413 -4.986682e-07 1.116200e-03 9.997000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1162 +OD1_Lyso_144 O_Lyso_147 1 0.000000e+00 3.274594e-06 ; 0.349084 -3.274594e-06 0.000000e+00 2.622420e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1161 OD1_Lyso_144 CB_Lyso_148 1 8.847720e-04 1.463887e-06 ; 0.343911 1.336889e-01 1.887399e-02 5.735850e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1164 OD1_Lyso_144 CG_Lyso_148 1 1.095374e-03 1.509040e-06 ; 0.333572 1.987762e-01 6.603841e-02 8.555600e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1165 OD1_Lyso_144 CD_Lyso_148 1 7.827134e-04 8.357002e-07 ; 0.319699 1.832716e-01 5.502046e-02 1.617815e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1166 @@ -56558,7 +64987,7 @@ OD1_Lyso_144 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_144 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1254 OD1_Lyso_144 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1255 OD1_Lyso_144 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1257 -OD1_Lyso_144 O_Lyso_160 1 0.000000e+00 3.655979e-06 ; 0.352304 -3.655979e-06 3.446175e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1262 +OD1_Lyso_144 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1262 OD1_Lyso_144 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1274 OD1_Lyso_144 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1283 OD1_Lyso_144 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1284 @@ -56567,13 +64996,27 @@ ND2_Lyso_144 O_Lyso_144 1 0.000000e+00 1.819803e-06 ; 0.332406 -1.819803e- ND2_Lyso_144 N_Lyso_145 1 0.000000e+00 5.687549e-06 ; 0.365519 -5.687549e-06 1.059640e-01 3.916087e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1137 ND2_Lyso_144 CA_Lyso_145 1 0.000000e+00 3.864696e-05 ; 0.428805 -3.864696e-05 7.561967e-02 2.950673e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1138 ND2_Lyso_144 CB_Lyso_145 1 0.000000e+00 1.861393e-05 ; 0.403478 -1.861393e-05 1.170249e-02 4.576132e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1139 -ND2_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.177734e-05 ; 0.388377 -1.177734e-05 3.642850e-04 3.123330e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1140 +ND2_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.044672e-05 ; 0.384516 -1.044672e-05 3.642850e-04 3.123330e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1140 +ND2_Lyso_144 CD_Lyso_145 1 0.000000e+00 5.242040e-06 ; 0.363043 -5.242040e-06 0.000000e+00 1.164212e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1141 +ND2_Lyso_144 NE_Lyso_145 1 0.000000e+00 1.737737e-06 ; 0.331130 -1.737737e-06 0.000000e+00 3.914707e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1142 +ND2_Lyso_144 CZ_Lyso_145 1 0.000000e+00 2.919403e-06 ; 0.345760 -2.919403e-06 0.000000e+00 3.242835e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1143 +ND2_Lyso_144 NH1_Lyso_145 1 0.000000e+00 1.590997e-06 ; 0.328705 -1.590997e-06 0.000000e+00 2.070667e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1144 +ND2_Lyso_144 NH2_Lyso_145 1 0.000000e+00 1.590997e-06 ; 0.328705 -1.590997e-06 0.000000e+00 2.070667e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1145 +ND2_Lyso_144 C_Lyso_145 1 0.000000e+00 2.547590e-06 ; 0.341857 -2.547590e-06 0.000000e+00 1.026411e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1146 +ND2_Lyso_144 O_Lyso_145 1 0.000000e+00 2.161907e-06 ; 0.337212 -2.161907e-06 0.000000e+00 8.246903e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1147 +ND2_Lyso_144 N_Lyso_146 1 0.000000e+00 1.397977e-06 ; 0.325181 -1.397977e-06 0.000000e+00 3.391760e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1148 +ND2_Lyso_144 CA_Lyso_146 1 0.000000e+00 1.274723e-05 ; 0.390947 -1.274723e-05 0.000000e+00 7.019695e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1149 +ND2_Lyso_144 CB_Lyso_146 1 0.000000e+00 7.625954e-06 ; 0.374563 -7.625954e-06 0.000000e+00 4.443348e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1134 1150 +ND2_Lyso_144 C_Lyso_146 1 0.000000e+00 1.627926e-06 ; 0.329334 -1.627926e-06 0.000000e+00 1.080804e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1151 +ND2_Lyso_144 O_Lyso_146 1 0.000000e+00 2.608778e-06 ; 0.342534 -2.608778e-06 0.000000e+00 1.505496e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1152 +ND2_Lyso_144 N_Lyso_147 1 0.000000e+00 1.515665e-06 ; 0.327379 -1.515665e-06 0.000000e+00 1.493200e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1153 ND2_Lyso_144 CA_Lyso_147 1 0.000000e+00 5.174969e-06 ; 0.362654 -5.174969e-06 2.823037e-03 7.975712e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1154 ND2_Lyso_144 CB_Lyso_147 1 0.000000e+00 1.207167e-05 ; 0.389177 -1.207167e-05 1.259547e-02 6.755565e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1155 ND2_Lyso_144 CG_Lyso_147 1 0.000000e+00 9.829269e-06 ; 0.382569 -9.829269e-06 6.818610e-03 7.335385e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1156 ND2_Lyso_144 CD_Lyso_147 1 1.109621e-03 4.053074e-06 ; 0.392436 7.594595e-02 3.444853e-02 7.989002e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1157 ND2_Lyso_144 CE_Lyso_147 1 0.000000e+00 1.996415e-06 ; 0.334982 -1.996415e-06 3.216451e-02 9.347980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1158 ND2_Lyso_144 NZ_Lyso_147 1 6.494573e-04 1.493583e-06 ; 0.363312 7.060114e-02 2.697391e-02 6.933175e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1134 1159 +ND2_Lyso_144 O_Lyso_147 1 0.000000e+00 8.357463e-07 ; 0.311535 -8.357463e-07 0.000000e+00 1.549580e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1161 ND2_Lyso_144 CB_Lyso_148 1 2.343896e-03 1.295372e-05 ; 0.420477 1.060283e-01 1.451273e-02 1.886572e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1164 ND2_Lyso_144 CG_Lyso_148 1 1.238657e-03 3.129109e-06 ; 0.369044 1.225805e-01 3.371801e-02 3.187572e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1165 ND2_Lyso_144 CD_Lyso_148 1 9.922886e-04 1.839502e-06 ; 0.350491 1.338184e-01 4.549989e-02 3.464925e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1166 @@ -56581,20 +65024,26 @@ ND2_Lyso_144 NE_Lyso_148 1 6.361769e-04 6.252689e-07 ; 0.315318 1.618188e- ND2_Lyso_144 CZ_Lyso_148 1 1.177905e-03 1.634318e-06 ; 0.333968 2.122384e-01 1.534717e-01 2.584387e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1168 ND2_Lyso_144 NH1_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e-01 3.389315e-01 2.101862e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1169 ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e-01 3.389315e-01 2.101862e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1170 +ND2_Lyso_144 CB_Lyso_149 1 0.000000e+00 1.318592e-05 ; 0.392051 -1.318592e-05 0.000000e+00 1.545782e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1175 C_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.997650e-01 9.995603e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1140 C_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.161897e-03 4.220069e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1141 + C_Lyso_144 NE_Lyso_145 1 0.000000e+00 7.790102e-07 ; 0.309715 -7.790102e-07 0.000000e+00 2.113265e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1142 + C_Lyso_144 CZ_Lyso_145 1 0.000000e+00 3.109701e-06 ; 0.347584 -3.109701e-06 0.000000e+00 5.218177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1143 + C_Lyso_144 NH1_Lyso_145 1 0.000000e+00 8.026367e-07 ; 0.310487 -8.026367e-07 0.000000e+00 7.739425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1144 + C_Lyso_144 NH2_Lyso_145 1 0.000000e+00 8.026367e-07 ; 0.310487 -8.026367e-07 0.000000e+00 7.739425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1145 C_Lyso_144 O_Lyso_145 1 0.000000e+00 3.379728e-06 ; 0.350004 -3.379728e-06 1.000000e+00 8.953804e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1135 1147 C_Lyso_144 N_Lyso_146 1 0.000000e+00 1.222127e-06 ; 0.321558 -1.222127e-06 1.000000e+00 9.452906e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1148 C_Lyso_144 CA_Lyso_146 1 0.000000e+00 4.802526e-06 ; 0.360404 -4.802526e-06 1.000000e+00 7.562950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1149 C_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.071367e-05 ; 0.385326 -1.071367e-05 2.970913e-01 1.666418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1135 1150 C_Lyso_144 C_Lyso_146 1 3.437010e-03 1.579696e-05 ; 0.407755 1.869511e-01 9.769287e-01 2.676197e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1151 + C_Lyso_144 O_Lyso_146 1 0.000000e+00 5.013656e-07 ; 0.298547 -5.013656e-07 0.000000e+00 2.531358e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1135 1152 C_Lyso_144 N_Lyso_147 1 2.046762e-03 3.594095e-06 ; 0.347339 2.913969e-01 9.999953e-01 3.671150e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1153 C_Lyso_144 CA_Lyso_147 1 5.093188e-03 2.324772e-05 ; 0.407285 2.789581e-01 9.999667e-01 4.663807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1154 C_Lyso_144 CB_Lyso_147 1 3.905084e-03 1.297981e-05 ; 0.386313 2.937193e-01 9.996552e-01 3.509507e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1155 C_Lyso_144 CG_Lyso_147 1 7.355452e-03 5.485422e-05 ; 0.442011 2.465748e-01 4.754289e-01 4.134920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1156 C_Lyso_144 CD_Lyso_147 1 8.796918e-03 8.045038e-05 ; 0.457298 2.404767e-01 1.625270e-01 1.589530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1157 C_Lyso_144 CE_Lyso_147 1 4.977811e-03 3.491330e-05 ; 0.437514 1.774295e-01 6.421831e-02 2.112930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1158 - C_Lyso_144 NZ_Lyso_147 1 0.000000e+00 3.114650e-06 ; 0.347630 -3.114650e-06 5.001275e-04 1.840627e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1135 1159 + C_Lyso_144 NZ_Lyso_147 1 0.000000e+00 2.694566e-06 ; 0.343458 -2.694566e-06 5.001275e-04 1.840627e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1135 1159 C_Lyso_144 C_Lyso_147 1 7.722941e-03 4.706889e-05 ; 0.427391 3.167900e-01 6.397859e-01 1.816350e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1160 C_Lyso_144 N_Lyso_148 1 3.300663e-03 8.020390e-06 ; 0.366662 3.395838e-01 9.920226e-01 4.144250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1162 C_Lyso_144 CA_Lyso_148 1 1.123037e-02 9.286965e-05 ; 0.449690 3.395116e-01 9.906460e-01 8.531500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1163 @@ -56607,12 +65056,17 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- C_Lyso_144 NH2_Lyso_148 1 1.487138e-03 1.656806e-06 ; 0.321973 3.337111e-01 8.860214e-01 2.258375e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1170 O_Lyso_144 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1136 O_Lyso_144 CB_Lyso_145 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998931e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1139 - O_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.873576e-06 ; 0.371334 -6.873576e-06 1.057850e-04 6.435823e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1140 + O_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.068976e-06 ; 0.367502 -6.068976e-06 1.057850e-04 6.435823e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1140 + O_Lyso_144 CD_Lyso_145 1 0.000000e+00 3.380362e-06 ; 0.350010 -3.380362e-06 0.000000e+00 1.568656e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1141 + O_Lyso_144 NE_Lyso_145 1 0.000000e+00 5.595480e-07 ; 0.301291 -5.595480e-07 0.000000e+00 1.973089e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1142 + O_Lyso_144 CZ_Lyso_145 1 0.000000e+00 5.905624e-07 ; 0.302649 -5.905624e-07 0.000000e+00 8.158135e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1143 + O_Lyso_144 NH1_Lyso_145 1 0.000000e+00 5.296922e-07 ; 0.299918 -5.296922e-07 0.000000e+00 2.839147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1144 + O_Lyso_144 NH2_Lyso_145 1 0.000000e+00 5.296922e-07 ; 0.299918 -5.296922e-07 0.000000e+00 2.839147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1145 O_Lyso_144 C_Lyso_145 1 0.000000e+00 4.064219e-07 ; 0.293369 -4.064219e-07 1.000000e+00 9.809030e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1146 O_Lyso_144 O_Lyso_145 1 0.000000e+00 1.810855e-06 ; 0.332269 -1.810855e-06 1.000000e+00 8.605164e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1147 O_Lyso_144 N_Lyso_146 1 0.000000e+00 2.510024e-06 ; 0.341434 -2.510024e-06 9.998530e-01 6.023964e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1148 O_Lyso_144 CA_Lyso_146 1 0.000000e+00 5.292353e-06 ; 0.363332 -5.292353e-06 9.986846e-01 4.604517e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1136 1149 - O_Lyso_144 CB_Lyso_146 1 0.000000e+00 2.024877e-06 ; 0.335377 -2.024877e-06 3.103225e-04 1.743370e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1136 1150 + O_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.671918e-06 ; 0.330066 -1.671918e-06 3.103225e-04 1.743370e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1136 1150 O_Lyso_144 C_Lyso_146 1 1.739893e-03 3.613840e-06 ; 0.357197 2.094191e-01 9.314574e-01 1.655974e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1151 O_Lyso_144 O_Lyso_146 1 2.578012e-03 1.570392e-05 ; 0.427353 1.058039e-01 5.506223e-01 7.188749e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1152 O_Lyso_144 N_Lyso_147 1 6.017147e-04 3.257662e-07 ; 0.285487 2.778531e-01 9.989344e-01 4.759117e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1153 @@ -56621,7 +65075,7 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 CG_Lyso_147 1 1.730185e-03 3.325911e-06 ; 0.352617 2.250165e-01 5.045994e-01 6.644932e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1156 O_Lyso_144 CD_Lyso_147 1 2.524609e-03 1.297247e-05 ; 0.415405 1.228304e-01 4.399524e-02 4.139192e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1157 O_Lyso_144 CE_Lyso_147 1 1.730853e-03 7.936170e-06 ; 0.407592 9.437336e-02 2.435406e-02 3.961830e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1158 - O_Lyso_144 NZ_Lyso_147 1 0.000000e+00 1.328794e-06 ; 0.323808 -1.328794e-06 6.767250e-05 3.604895e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1136 1159 + O_Lyso_144 NZ_Lyso_147 1 0.000000e+00 9.424136e-07 ; 0.314669 -9.424136e-07 6.767250e-05 3.604895e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1136 1159 O_Lyso_144 C_Lyso_147 1 1.834820e-03 2.477882e-06 ; 0.332466 3.396615e-01 9.935066e-01 6.834225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1160 O_Lyso_144 O_Lyso_147 1 6.220621e-03 4.124594e-05 ; 0.433436 2.345451e-01 5.015757e-01 5.498570e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1161 O_Lyso_144 N_Lyso_148 1 3.842918e-04 1.085887e-07 ; 0.256165 3.399991e-01 9.999828e-01 8.922500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1162 @@ -56633,7 +65087,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 CZ_Lyso_148 1 1.747555e-03 2.308076e-06 ; 0.331235 3.307893e-01 8.375805e-01 6.951775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1168 O_Lyso_144 NH1_Lyso_148 1 1.099717e-03 9.420683e-07 ; 0.308177 3.209368e-01 6.929301e-01 5.930875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1169 O_Lyso_144 NH2_Lyso_148 1 1.099717e-03 9.420683e-07 ; 0.308177 3.209368e-01 6.929301e-01 5.930875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1170 - O_Lyso_144 C_Lyso_148 1 0.000000e+00 1.081918e-06 ; 0.318309 -1.081918e-06 1.916625e-04 1.295500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1171 O_Lyso_144 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1172 O_Lyso_144 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1179 O_Lyso_144 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1187 @@ -56653,13 +65106,15 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1136 1283 O_Lyso_144 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1136 1284 N_Lyso_145 CD_Lyso_145 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.171421e-01 9.424544e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1141 + N_Lyso_145 NE_Lyso_145 1 0.000000e+00 7.000471e-07 ; 0.306969 -7.000471e-07 0.000000e+00 6.729444e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1142 + N_Lyso_145 CZ_Lyso_145 1 0.000000e+00 1.815573e-06 ; 0.332341 -1.815573e-06 0.000000e+00 5.467902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1137 1143 N_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.675059e-06 ; 0.359597 -4.675059e-06 1.000000e+00 9.999670e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1149 N_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.267109e-06 ; 0.356871 -4.267109e-06 2.851469e-01 1.924768e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1137 1150 N_Lyso_145 C_Lyso_146 1 2.221139e-03 1.125005e-05 ; 0.414410 1.096319e-01 3.328599e-01 4.037108e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1137 1151 + N_Lyso_145 O_Lyso_146 1 0.000000e+00 2.466229e-07 ; 0.281408 -2.466229e-07 0.000000e+00 2.175058e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1137 1152 N_Lyso_145 N_Lyso_147 1 3.510993e-03 1.210675e-05 ; 0.388687 2.545495e-01 5.400080e-01 4.028440e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1153 N_Lyso_145 CA_Lyso_147 1 1.218992e-02 1.319845e-04 ; 0.470349 2.814616e-01 5.032657e-01 2.236817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1154 N_Lyso_145 CB_Lyso_147 1 4.500409e-03 3.561161e-05 ; 0.446399 1.421845e-01 2.222602e-02 7.618325e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1155 - N_Lyso_145 CG_Lyso_147 1 0.000000e+00 4.429373e-06 ; 0.357983 -4.429373e-06 3.770375e-04 1.253630e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1156 N_Lyso_145 N_Lyso_148 1 1.500282e-03 5.985717e-06 ; 0.398251 9.400899e-02 8.795490e-03 2.379250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1162 N_Lyso_145 CA_Lyso_148 1 1.006387e-02 1.162626e-04 ; 0.475458 2.177859e-01 9.520508e-02 2.489000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1163 N_Lyso_145 CB_Lyso_148 1 7.872224e-03 5.236516e-05 ; 0.433668 2.958643e-01 4.277194e-01 4.264500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1164 @@ -56671,8 +65126,8 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- N_Lyso_145 NH2_Lyso_148 1 1.364162e-03 1.487912e-06 ; 0.320838 3.126760e-01 5.910910e-01 1.722900e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1170 CA_Lyso_145 NE_Lyso_145 1 0.000000e+00 7.604251e-05 ; 0.453685 -7.604251e-05 9.999160e-01 9.995655e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1142 CA_Lyso_145 CZ_Lyso_145 1 0.000000e+00 1.313269e-04 ; 0.474821 -1.313269e-04 4.490558e-02 5.302516e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1143 - CA_Lyso_145 NH1_Lyso_145 1 0.000000e+00 1.392193e-04 ; 0.477135 -1.392193e-04 6.050032e-03 1.386815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1144 - CA_Lyso_145 NH2_Lyso_145 1 0.000000e+00 1.392193e-04 ; 0.477135 -1.392193e-04 6.050032e-03 1.386815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1145 + CA_Lyso_145 NH1_Lyso_145 1 0.000000e+00 3.526434e-06 ; 0.351246 -3.526434e-06 0.000000e+00 1.905202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1144 + CA_Lyso_145 NH2_Lyso_145 1 0.000000e+00 3.526434e-06 ; 0.351246 -3.526434e-06 0.000000e+00 1.905202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1145 CA_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.008148e-05 ; 0.430109 -4.008148e-05 1.000000e+00 9.999993e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1150 CA_Lyso_145 C_Lyso_146 1 0.000000e+00 8.720997e-06 ; 0.378774 -8.720997e-06 9.999915e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1151 CA_Lyso_145 O_Lyso_146 1 0.000000e+00 3.557185e-05 ; 0.425852 -3.557185e-05 2.617122e-01 7.267320e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1138 1152 @@ -56680,7 +65135,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.656700e-05 ; 0.415619 -2.656700e-05 1.000000e+00 3.657625e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1154 CA_Lyso_145 CB_Lyso_147 1 8.465131e-03 1.766250e-04 ; 0.524690 1.014274e-01 7.557648e-01 1.073398e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1155 CA_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.175842e-05 ; 0.408761 -2.175842e-05 2.758960e-03 1.075728e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1156 + CA_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.815168e-05 ; 0.402633 -1.815168e-05 0.000000e+00 3.182102e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1157 + CA_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.968398e-05 ; 0.405362 -1.968398e-05 0.000000e+00 3.151506e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1158 + CA_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.000199e-05 ; 0.383125 -1.000199e-05 0.000000e+00 2.039068e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1138 1159 CA_Lyso_145 C_Lyso_147 1 1.039304e-02 1.390984e-04 ; 0.487263 1.941346e-01 7.803801e-01 1.861780e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1160 + CA_Lyso_145 O_Lyso_147 1 0.000000e+00 2.360485e-06 ; 0.339691 -2.360485e-06 0.000000e+00 2.505069e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1138 1161 CA_Lyso_145 N_Lyso_148 1 6.358454e-03 3.032108e-05 ; 0.410266 3.333485e-01 9.999456e-01 1.637542e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1162 CA_Lyso_145 CA_Lyso_148 1 9.887859e-03 9.421023e-05 ; 0.460432 2.594457e-01 1.000000e+00 6.789215e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1163 CA_Lyso_145 CB_Lyso_148 1 4.771860e-03 2.100441e-05 ; 0.404828 2.710222e-01 9.999895e-01 5.433390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1164 @@ -56696,16 +65155,25 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_145 CB_Lyso_149 1 2.331247e-02 4.020282e-04 ; 0.508290 3.379558e-01 9.981498e-01 1.495920e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1175 CA_Lyso_145 CG1_Lyso_149 1 1.253512e-02 1.216574e-04 ; 0.461851 3.228927e-01 9.837255e-01 1.970010e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1176 CA_Lyso_145 CG2_Lyso_149 1 1.253512e-02 1.216574e-04 ; 0.461851 3.228927e-01 9.837255e-01 1.970010e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1177 - CA_Lyso_145 CE1_Lyso_161 1 0.000000e+00 2.158352e-05 ; 0.408486 -2.158352e-05 2.001250e-05 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1269 - CA_Lyso_145 CE2_Lyso_161 1 0.000000e+00 2.158352e-05 ; 0.408486 -2.158352e-05 2.001250e-05 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1270 CA_Lyso_145 CZ_Lyso_161 1 6.543708e-03 9.512865e-05 ; 0.494024 1.125321e-01 1.256196e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1271 CA_Lyso_145 OH_Lyso_161 1 8.772660e-03 6.833680e-05 ; 0.445233 2.815451e-01 3.247088e-01 2.500750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1138 1272 CB_Lyso_145 CZ_Lyso_145 1 0.000000e+00 8.517982e-05 ; 0.457996 -8.517982e-05 9.998383e-01 9.994864e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1143 - CB_Lyso_145 NH1_Lyso_145 1 0.000000e+00 4.255676e-06 ; 0.356791 -4.255676e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1144 - CB_Lyso_145 NH2_Lyso_145 1 0.000000e+00 4.255676e-06 ; 0.356791 -4.255676e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1145 + CB_Lyso_145 NH1_Lyso_145 1 0.000000e+00 3.527866e-06 ; 0.351258 -3.527866e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1144 + CB_Lyso_145 NH2_Lyso_145 1 0.000000e+00 3.527866e-06 ; 0.351258 -3.527866e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1145 CB_Lyso_145 CA_Lyso_146 1 0.000000e+00 2.375121e-05 ; 0.411757 -2.375121e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1149 CB_Lyso_145 CB_Lyso_146 1 0.000000e+00 1.604322e-05 ; 0.398512 -1.604322e-05 9.268694e-01 3.493126e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1139 1150 CB_Lyso_145 C_Lyso_146 1 0.000000e+00 6.544907e-05 ; 0.448049 -6.544907e-05 7.488795e-02 5.319491e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1151 + CB_Lyso_145 O_Lyso_146 1 0.000000e+00 2.001123e-06 ; 0.335047 -2.001123e-06 0.000000e+00 2.565058e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1139 1152 + CB_Lyso_145 N_Lyso_147 1 0.000000e+00 3.093527e-06 ; 0.347433 -3.093527e-06 0.000000e+00 8.873051e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1153 + CB_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.530659e-05 ; 0.413939 -2.530659e-05 0.000000e+00 1.071892e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1154 + CB_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.114185e-05 ; 0.386586 -1.114185e-05 0.000000e+00 5.336830e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1155 + CB_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.326186e-05 ; 0.392239 -1.326186e-05 0.000000e+00 5.782132e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1156 + CB_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.100099e-05 ; 0.386177 -1.100099e-05 0.000000e+00 2.931935e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1157 + CB_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.328409e-05 ; 0.392293 -1.328409e-05 0.000000e+00 3.226464e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1158 + CB_Lyso_145 NZ_Lyso_147 1 0.000000e+00 8.368200e-06 ; 0.377473 -8.368200e-06 0.000000e+00 2.084288e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1139 1159 + CB_Lyso_145 C_Lyso_147 1 0.000000e+00 3.109322e-06 ; 0.347581 -3.109322e-06 0.000000e+00 1.654826e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1160 + CB_Lyso_145 O_Lyso_147 1 0.000000e+00 2.235406e-06 ; 0.338153 -2.235406e-06 0.000000e+00 2.545646e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1139 1161 + CB_Lyso_145 N_Lyso_148 1 0.000000e+00 3.812481e-06 ; 0.353536 -3.812481e-06 0.000000e+00 1.836782e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1162 CB_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.350936e-04 ; 0.475941 -1.350936e-04 1.288426e-02 8.357157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1163 CB_Lyso_145 CB_Lyso_148 1 1.137450e-02 1.648609e-04 ; 0.493777 1.961945e-01 2.506583e-01 5.747652e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1164 CB_Lyso_145 CG_Lyso_148 1 5.616912e-03 4.536220e-05 ; 0.447919 1.738766e-01 2.177255e-01 7.670567e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1165 @@ -56724,7 +65192,17 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_145 N_Lyso_146 1 0.000000e+00 7.004018e-06 ; 0.371917 -7.004018e-06 1.000000e+00 9.883797e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1148 CG_Lyso_145 CA_Lyso_146 1 0.000000e+00 3.033774e-05 ; 0.420241 -3.033774e-05 9.999919e-01 7.950307e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1149 CG_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.397059e-05 ; 0.433441 -4.397059e-05 1.157967e-01 1.153080e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1140 1150 - CG_Lyso_145 C_Lyso_146 1 0.000000e+00 9.886589e-06 ; 0.382755 -9.886589e-06 3.319500e-05 2.436883e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1151 + CG_Lyso_145 C_Lyso_146 1 0.000000e+00 6.236160e-06 ; 0.368335 -6.236160e-06 3.319500e-05 2.436883e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1151 + CG_Lyso_145 O_Lyso_146 1 0.000000e+00 3.681690e-06 ; 0.352509 -3.681690e-06 0.000000e+00 1.749515e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1140 1152 + CG_Lyso_145 N_Lyso_147 1 0.000000e+00 3.171069e-06 ; 0.348151 -3.171069e-06 0.000000e+00 4.597142e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1153 + CG_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.642353e-05 ; 0.415431 -2.642353e-05 0.000000e+00 9.024795e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1154 + CG_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.390056e-05 ; 0.393779 -1.390056e-05 0.000000e+00 4.831782e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1155 + CG_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.414273e-05 ; 0.394346 -1.414273e-05 0.000000e+00 4.742166e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1156 + CG_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.301983e-05 ; 0.391637 -1.301983e-05 0.000000e+00 2.897640e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1157 + CG_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.236147e-05 ; 0.389947 -1.236147e-05 0.000000e+00 3.057490e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1158 + CG_Lyso_145 NZ_Lyso_147 1 0.000000e+00 7.453962e-06 ; 0.373851 -7.453962e-06 0.000000e+00 1.858364e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1140 1159 + CG_Lyso_145 C_Lyso_147 1 0.000000e+00 3.291302e-06 ; 0.349232 -3.291302e-06 0.000000e+00 1.315832e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1160 + CG_Lyso_145 O_Lyso_147 1 0.000000e+00 3.286375e-06 ; 0.349188 -3.286375e-06 0.000000e+00 1.930623e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1140 1161 CG_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.014211e-05 ; 0.383569 -1.014211e-05 2.387082e-03 7.186642e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1163 CG_Lyso_145 CB_Lyso_148 1 1.020895e-02 1.526641e-04 ; 0.496355 1.706730e-01 1.429221e-01 5.355372e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1164 CG_Lyso_145 CG_Lyso_148 1 5.973929e-03 5.204221e-05 ; 0.453610 1.714369e-01 2.021176e-01 7.462947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1165 @@ -56733,7 +65211,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_145 CZ_Lyso_148 1 4.569006e-03 2.127602e-05 ; 0.408644 2.452975e-01 4.292636e-01 3.826305e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1168 CG_Lyso_145 NH1_Lyso_148 1 2.141013e-03 4.530213e-06 ; 0.358303 2.529648e-01 6.539296e-01 5.029347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1169 CG_Lyso_145 NH2_Lyso_148 1 2.141013e-03 4.530213e-06 ; 0.358303 2.529648e-01 6.539296e-01 5.029347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1170 - CG_Lyso_145 N_Lyso_149 1 0.000000e+00 7.703986e-06 ; 0.374881 -7.703986e-06 1.110000e-06 1.239125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1173 CG_Lyso_145 CA_Lyso_149 1 2.209176e-02 5.234641e-04 ; 0.535932 2.330846e-01 1.277941e-01 1.009972e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1174 CG_Lyso_145 CB_Lyso_149 1 1.603721e-02 2.012296e-04 ; 0.482052 3.195258e-01 9.777611e-01 2.089125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1175 CG_Lyso_145 CG1_Lyso_149 1 4.147287e-03 1.429337e-05 ; 0.388653 3.008385e-01 9.921595e-01 3.037265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1140 1176 @@ -56745,6 +65222,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_145 N_Lyso_146 1 0.000000e+00 1.538204e-05 ; 0.397116 -1.538204e-05 5.633079e-01 3.211009e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1141 1148 CD_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.974604e-05 ; 0.437922 -4.974604e-05 4.603774e-01 2.695428e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1149 CD_Lyso_145 CB_Lyso_146 1 0.000000e+00 3.573298e-06 ; 0.351633 -3.573298e-06 5.327735e-03 1.937420e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1150 + CD_Lyso_145 C_Lyso_146 1 0.000000e+00 3.710552e-06 ; 0.352739 -3.710552e-06 0.000000e+00 3.706543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1141 1151 + CD_Lyso_145 O_Lyso_146 1 0.000000e+00 1.658053e-06 ; 0.329837 -1.658053e-06 0.000000e+00 6.147790e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1141 1152 + CD_Lyso_145 N_Lyso_147 1 0.000000e+00 1.524244e-06 ; 0.327533 -1.524244e-06 0.000000e+00 8.968377e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1141 1153 + CD_Lyso_145 CA_Lyso_147 1 0.000000e+00 1.939343e-05 ; 0.404860 -1.939343e-05 0.000000e+00 3.339895e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1154 + CD_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.132691e-05 ; 0.387117 -1.132691e-05 0.000000e+00 2.896695e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1155 + CD_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.193046e-05 ; 0.388796 -1.193046e-05 0.000000e+00 3.016541e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1156 + CD_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.349505e-05 ; 0.392809 -1.349505e-05 0.000000e+00 2.711439e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1157 + CD_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.476438e-05 ; 0.395762 -1.476438e-05 0.000000e+00 3.082025e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1158 + CD_Lyso_145 NZ_Lyso_147 1 0.000000e+00 7.030594e-06 ; 0.372034 -7.030594e-06 0.000000e+00 2.098501e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1141 1159 + CD_Lyso_145 C_Lyso_147 1 0.000000e+00 2.199901e-06 ; 0.337702 -2.199901e-06 0.000000e+00 6.350315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1141 1160 + CD_Lyso_145 O_Lyso_147 1 0.000000e+00 2.206990e-06 ; 0.337793 -2.206990e-06 0.000000e+00 1.352372e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1141 1161 + CD_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.269697e-05 ; 0.390818 -1.269697e-05 0.000000e+00 7.257980e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1163 CD_Lyso_145 CB_Lyso_148 1 0.000000e+00 2.957171e-04 ; 0.508050 -2.957171e-04 1.157265e-02 5.509380e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1164 CD_Lyso_145 CG_Lyso_148 1 0.000000e+00 6.882055e-06 ; 0.371373 -6.882055e-06 2.315950e-03 7.875417e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1165 CD_Lyso_145 CD_Lyso_148 1 0.000000e+00 9.938817e-05 ; 0.463922 -9.938817e-05 6.429882e-03 8.311540e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1166 @@ -56755,20 +65244,118 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_145 CB_Lyso_149 1 9.332979e-03 1.368473e-04 ; 0.494731 1.591272e-01 8.837616e-02 4.135360e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1175 CD_Lyso_145 CG1_Lyso_149 1 6.305839e-03 4.006326e-05 ; 0.430362 2.481301e-01 6.383897e-01 5.388522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1176 CD_Lyso_145 CG2_Lyso_149 1 6.305839e-03 4.006326e-05 ; 0.430362 2.481301e-01 6.383897e-01 5.388522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1177 + CD_Lyso_145 CD_Lyso_150 1 0.000000e+00 1.162747e-05 ; 0.387963 -1.162747e-05 0.000000e+00 1.531740e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1185 CD_Lyso_145 OH_Lyso_161 1 4.145561e-03 2.396316e-05 ; 0.423637 1.792927e-01 4.539138e-02 8.820000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1141 1272 NE_Lyso_145 C_Lyso_145 1 0.000000e+00 1.161273e-05 ; 0.387922 -1.161273e-05 1.585638e-02 8.879451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1146 NE_Lyso_145 O_Lyso_145 1 0.000000e+00 7.030312e-07 ; 0.307077 -7.030312e-07 1.778382e-03 2.137545e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1147 + NE_Lyso_145 N_Lyso_146 1 0.000000e+00 5.098981e-07 ; 0.298967 -5.098981e-07 0.000000e+00 1.446781e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1148 + NE_Lyso_145 CA_Lyso_146 1 0.000000e+00 3.421995e-06 ; 0.350367 -3.421995e-06 0.000000e+00 1.414006e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1149 + NE_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.997911e-06 ; 0.346525 -2.997911e-06 0.000000e+00 2.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1150 + NE_Lyso_145 C_Lyso_146 1 0.000000e+00 1.679897e-06 ; 0.330197 -1.679897e-06 0.000000e+00 3.035327e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1151 + NE_Lyso_145 O_Lyso_146 1 0.000000e+00 3.579764e-07 ; 0.290283 -3.579764e-07 0.000000e+00 1.368213e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1152 + NE_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.627946e-06 ; 0.352078 -3.627946e-06 0.000000e+00 6.644637e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1154 + NE_Lyso_145 CB_Lyso_147 1 0.000000e+00 2.547643e-06 ; 0.341857 -2.547643e-06 0.000000e+00 8.764942e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1155 + NE_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.812078e-06 ; 0.332288 -1.812078e-06 0.000000e+00 8.349380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1156 + NE_Lyso_145 CD_Lyso_147 1 0.000000e+00 2.978070e-06 ; 0.346334 -2.978070e-06 0.000000e+00 9.641145e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1157 + NE_Lyso_145 CE_Lyso_147 1 0.000000e+00 3.076158e-06 ; 0.347270 -3.076158e-06 0.000000e+00 1.177584e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1158 + NE_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.186060e-06 ; 0.320757 -1.186060e-06 0.000000e+00 8.561475e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1142 1159 + NE_Lyso_145 O_Lyso_147 1 0.000000e+00 5.658443e-07 ; 0.301572 -5.658443e-07 0.000000e+00 4.647487e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1161 + NE_Lyso_145 CA_Lyso_148 1 0.000000e+00 7.919693e-06 ; 0.375744 -7.919693e-06 0.000000e+00 1.940552e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1163 + NE_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.796495e-06 ; 0.353413 -3.796495e-06 0.000000e+00 1.785260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1164 + NE_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.960598e-06 ; 0.354661 -3.960598e-06 0.000000e+00 2.390792e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1165 + NE_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.053046e-06 ; 0.355344 -4.053046e-06 0.000000e+00 2.818372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1166 + NE_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.517421e-06 ; 0.327410 -1.517421e-06 0.000000e+00 1.500025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1168 + NE_Lyso_145 NH1_Lyso_148 1 0.000000e+00 9.049311e-07 ; 0.313606 -9.049311e-07 0.000000e+00 1.798197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1169 + NE_Lyso_145 NH2_Lyso_148 1 0.000000e+00 9.049311e-07 ; 0.313606 -9.049311e-07 0.000000e+00 1.798197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1170 NE_Lyso_145 CB_Lyso_149 1 4.064456e-03 4.264042e-05 ; 0.467882 9.685529e-02 9.290657e-03 1.013065e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1175 NE_Lyso_145 CG1_Lyso_149 1 4.143439e-03 1.706363e-05 ; 0.400361 2.515305e-01 2.483368e-01 1.963397e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1176 NE_Lyso_145 CG2_Lyso_149 1 4.143439e-03 1.706363e-05 ; 0.400361 2.515305e-01 2.483368e-01 1.963397e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1177 - CZ_Lyso_145 CG1_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 6.426772e-03 4.056210e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1176 - CZ_Lyso_145 CG2_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 6.426772e-03 4.056210e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1177 + CZ_Lyso_145 C_Lyso_145 1 0.000000e+00 9.044999e-07 ; 0.313594 -9.044999e-07 0.000000e+00 8.318730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1146 + CZ_Lyso_145 O_Lyso_145 1 0.000000e+00 9.825396e-07 ; 0.315764 -9.825396e-07 0.000000e+00 4.934680e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1147 + CZ_Lyso_145 N_Lyso_146 1 0.000000e+00 1.758638e-06 ; 0.331460 -1.758638e-06 0.000000e+00 4.271250e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1148 + CZ_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.835949e-06 ; 0.360612 -4.835949e-06 0.000000e+00 7.858510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1149 + CZ_Lyso_145 CB_Lyso_146 1 0.000000e+00 5.267961e-06 ; 0.363193 -5.267961e-06 0.000000e+00 3.050637e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1150 + CZ_Lyso_145 C_Lyso_146 1 0.000000e+00 2.831226e-06 ; 0.344877 -2.831226e-06 0.000000e+00 2.588358e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1151 + CZ_Lyso_145 O_Lyso_146 1 0.000000e+00 7.156894e-07 ; 0.307534 -7.156894e-07 0.000000e+00 9.716072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1152 + CZ_Lyso_145 CA_Lyso_147 1 0.000000e+00 4.870094e-06 ; 0.360823 -4.870094e-06 0.000000e+00 7.249510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1154 + CZ_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.366018e-06 ; 0.349886 -3.366018e-06 0.000000e+00 9.037652e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1155 + CZ_Lyso_145 CG_Lyso_147 1 0.000000e+00 3.583472e-06 ; 0.351716 -3.583472e-06 0.000000e+00 9.967892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1156 + CZ_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.636677e-06 ; 0.359350 -4.636677e-06 0.000000e+00 1.361350e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1157 + CZ_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.674497e-06 ; 0.359593 -4.674497e-06 0.000000e+00 1.716357e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1158 + CZ_Lyso_145 NZ_Lyso_147 1 0.000000e+00 2.736613e-06 ; 0.343902 -2.736613e-06 0.000000e+00 1.306010e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1143 1159 + CZ_Lyso_145 O_Lyso_147 1 0.000000e+00 9.565492e-07 ; 0.315059 -9.565492e-07 0.000000e+00 4.017502e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1161 + CZ_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.472192e-05 ; 0.395667 -1.472192e-05 0.000000e+00 3.328112e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1163 + CZ_Lyso_145 CB_Lyso_148 1 0.000000e+00 6.898826e-06 ; 0.371448 -6.898826e-06 0.000000e+00 2.582402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1164 + CZ_Lyso_145 CG_Lyso_148 1 0.000000e+00 7.406073e-06 ; 0.373651 -7.406073e-06 0.000000e+00 4.360852e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1165 + CZ_Lyso_145 CD_Lyso_148 1 0.000000e+00 2.411533e-06 ; 0.340297 -2.411533e-06 0.000000e+00 5.675655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1166 + CZ_Lyso_145 NE_Lyso_148 1 0.000000e+00 1.523155e-06 ; 0.327513 -1.523155e-06 0.000000e+00 1.537807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1167 + CZ_Lyso_145 CZ_Lyso_148 1 0.000000e+00 2.888048e-06 ; 0.345449 -2.888048e-06 0.000000e+00 2.986450e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1168 + CZ_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.712483e-06 ; 0.330726 -1.712483e-06 0.000000e+00 3.496210e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1169 + CZ_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.712483e-06 ; 0.330726 -1.712483e-06 0.000000e+00 3.496210e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1170 + CZ_Lyso_145 CB_Lyso_149 1 0.000000e+00 1.443927e-05 ; 0.395029 -1.443927e-05 0.000000e+00 2.888455e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1175 + CZ_Lyso_145 CG1_Lyso_149 1 0.000000e+00 5.351297e-06 ; 0.363668 -5.351297e-06 0.000000e+00 3.423675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1176 + CZ_Lyso_145 CG2_Lyso_149 1 0.000000e+00 5.351297e-06 ; 0.363668 -5.351297e-06 0.000000e+00 3.423675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1177 + CZ_Lyso_145 CD_Lyso_150 1 0.000000e+00 4.732929e-06 ; 0.359965 -4.732929e-06 0.000000e+00 1.454540e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1185 +NH1_Lyso_145 C_Lyso_145 1 0.000000e+00 6.045163e-07 ; 0.303238 -6.045163e-07 0.000000e+00 6.325565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1146 +NH1_Lyso_145 N_Lyso_146 1 0.000000e+00 6.868775e-07 ; 0.306483 -6.868775e-07 0.000000e+00 5.773615e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1148 +NH1_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.384139e-06 ; 0.357676 -4.384139e-06 0.000000e+00 8.737590e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1149 +NH1_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.897575e-06 ; 0.345544 -2.897575e-06 0.000000e+00 2.083667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1150 +NH1_Lyso_145 C_Lyso_146 1 0.000000e+00 1.526018e-06 ; 0.327564 -1.526018e-06 0.000000e+00 1.557027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1151 +NH1_Lyso_145 O_Lyso_146 1 0.000000e+00 3.644673e-07 ; 0.290718 -3.644673e-07 0.000000e+00 5.632980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1144 1152 +NH1_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.946207e-06 ; 0.354553 -3.946207e-06 0.000000e+00 6.248922e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1154 +NH1_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.171051e-06 ; 0.348150 -3.171051e-06 0.000000e+00 5.953067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1155 +NH1_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.070256e-06 ; 0.335997 -2.070256e-06 0.000000e+00 6.701845e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1156 +NH1_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.752022e-06 ; 0.360086 -4.752022e-06 0.000000e+00 1.556169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1157 +NH1_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.855738e-06 ; 0.360735 -4.855738e-06 0.000000e+00 1.180518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1158 +NH1_Lyso_145 NZ_Lyso_147 1 0.000000e+00 3.276496e-06 ; 0.349101 -3.276496e-06 0.000000e+00 1.606126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1144 1159 +NH1_Lyso_145 O_Lyso_147 1 0.000000e+00 5.164636e-07 ; 0.299286 -5.164636e-07 0.000000e+00 2.370667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1144 1161 +NH1_Lyso_145 CA_Lyso_148 1 0.000000e+00 8.311140e-06 ; 0.377258 -8.311140e-06 0.000000e+00 2.721175e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1163 +NH1_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.896263e-06 ; 0.354177 -3.896263e-06 0.000000e+00 2.132137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1164 +NH1_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.061837e-06 ; 0.347135 -3.061837e-06 0.000000e+00 6.255617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1165 +NH1_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.031339e-06 ; 0.355185 -4.031339e-06 0.000000e+00 7.883945e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1166 +NH1_Lyso_145 NE_Lyso_148 1 0.000000e+00 8.897645e-07 ; 0.313165 -8.897645e-07 0.000000e+00 1.605475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1167 +NH1_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.200916e-06 ; 0.321089 -1.200916e-06 0.000000e+00 5.969915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1168 +NH1_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1169 +NH1_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1170 +NH1_Lyso_145 CB_Lyso_149 1 0.000000e+00 8.548507e-06 ; 0.378144 -8.548507e-06 0.000000e+00 3.340355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1175 +NH1_Lyso_145 CG1_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1176 +NH1_Lyso_145 CG2_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1177 +NH1_Lyso_145 CD_Lyso_150 1 0.000000e+00 2.854704e-06 ; 0.345115 -2.854704e-06 0.000000e+00 1.881130e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1185 +NH2_Lyso_145 C_Lyso_145 1 0.000000e+00 6.045163e-07 ; 0.303238 -6.045163e-07 0.000000e+00 6.325565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1146 +NH2_Lyso_145 N_Lyso_146 1 0.000000e+00 6.868775e-07 ; 0.306483 -6.868775e-07 0.000000e+00 5.773615e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1148 +NH2_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.384139e-06 ; 0.357676 -4.384139e-06 0.000000e+00 8.737590e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1149 +NH2_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.897575e-06 ; 0.345544 -2.897575e-06 0.000000e+00 2.083667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1150 +NH2_Lyso_145 C_Lyso_146 1 0.000000e+00 1.526018e-06 ; 0.327564 -1.526018e-06 0.000000e+00 1.557027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1151 +NH2_Lyso_145 O_Lyso_146 1 0.000000e+00 3.644673e-07 ; 0.290718 -3.644673e-07 0.000000e+00 5.632980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1145 1152 +NH2_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.946207e-06 ; 0.354553 -3.946207e-06 0.000000e+00 6.248922e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1154 +NH2_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.171051e-06 ; 0.348150 -3.171051e-06 0.000000e+00 5.953067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1155 +NH2_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.070256e-06 ; 0.335997 -2.070256e-06 0.000000e+00 6.701845e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1156 +NH2_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.752022e-06 ; 0.360086 -4.752022e-06 0.000000e+00 1.556169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1157 +NH2_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.855738e-06 ; 0.360735 -4.855738e-06 0.000000e+00 1.180518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1158 +NH2_Lyso_145 NZ_Lyso_147 1 0.000000e+00 3.276496e-06 ; 0.349101 -3.276496e-06 0.000000e+00 1.606126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1145 1159 +NH2_Lyso_145 O_Lyso_147 1 0.000000e+00 5.164636e-07 ; 0.299286 -5.164636e-07 0.000000e+00 2.370667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1145 1161 +NH2_Lyso_145 CA_Lyso_148 1 0.000000e+00 8.311140e-06 ; 0.377258 -8.311140e-06 0.000000e+00 2.721175e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1163 +NH2_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.896263e-06 ; 0.354177 -3.896263e-06 0.000000e+00 2.132137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1164 +NH2_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.061837e-06 ; 0.347135 -3.061837e-06 0.000000e+00 6.255617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1165 +NH2_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.031339e-06 ; 0.355185 -4.031339e-06 0.000000e+00 7.883945e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1166 +NH2_Lyso_145 NE_Lyso_148 1 0.000000e+00 8.897645e-07 ; 0.313165 -8.897645e-07 0.000000e+00 1.605475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1167 +NH2_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.200916e-06 ; 0.321089 -1.200916e-06 0.000000e+00 5.969915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1168 +NH2_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1169 +NH2_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1170 +NH2_Lyso_145 CB_Lyso_149 1 0.000000e+00 8.548507e-06 ; 0.378144 -8.548507e-06 0.000000e+00 3.340355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1175 +NH2_Lyso_145 CG1_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1176 +NH2_Lyso_145 CG2_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1177 +NH2_Lyso_145 CD_Lyso_150 1 0.000000e+00 2.854704e-06 ; 0.345115 -2.854704e-06 0.000000e+00 1.881130e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1185 C_Lyso_145 O_Lyso_146 1 0.000000e+00 4.124106e-06 ; 0.355859 -4.124106e-06 1.000000e+00 8.853019e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1146 1152 C_Lyso_145 N_Lyso_147 1 0.000000e+00 1.170339e-06 ; 0.320400 -1.170339e-06 1.000000e+00 9.088920e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1146 1153 C_Lyso_145 CA_Lyso_147 1 0.000000e+00 4.062306e-06 ; 0.355411 -4.062306e-06 1.000000e+00 7.110776e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1154 C_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.254809e-05 ; 0.390434 -1.254809e-05 5.916703e-01 1.626042e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1155 - C_Lyso_145 CG_Lyso_147 1 0.000000e+00 6.617589e-06 ; 0.370162 -6.617589e-06 4.151650e-04 1.360454e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1156 + C_Lyso_145 CG_Lyso_147 1 0.000000e+00 5.412914e-06 ; 0.364015 -5.412914e-06 4.151650e-04 1.360454e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1156 + C_Lyso_145 CD_Lyso_147 1 0.000000e+00 3.410373e-06 ; 0.350268 -3.410373e-06 0.000000e+00 2.274233e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1157 + C_Lyso_145 CE_Lyso_147 1 0.000000e+00 3.005262e-06 ; 0.346596 -3.005262e-06 0.000000e+00 1.566578e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1158 + C_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.379171e-06 ; 0.324814 -1.379171e-06 0.000000e+00 1.285639e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1146 1159 C_Lyso_145 C_Lyso_147 1 3.248258e-03 1.439715e-05 ; 0.405295 1.832165e-01 9.927834e-01 2.922266e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1146 1160 + C_Lyso_145 O_Lyso_147 1 0.000000e+00 4.676477e-07 ; 0.296820 -4.676477e-07 0.000000e+00 2.366888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1146 1161 C_Lyso_145 N_Lyso_148 1 2.036994e-03 3.388444e-06 ; 0.344219 3.061393e-01 1.000000e+00 2.764410e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1146 1162 C_Lyso_145 CA_Lyso_148 1 5.436980e-03 2.558927e-05 ; 0.409371 2.888003e-01 9.999920e-01 3.859230e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1163 C_Lyso_145 CB_Lyso_148 1 4.602668e-03 1.730594e-05 ; 0.394334 3.060300e-01 9.961596e-01 2.759590e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1164 @@ -56784,7 +65371,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- C_Lyso_145 CB_Lyso_149 1 5.847637e-03 2.514328e-05 ; 0.403249 3.400000e-01 1.000000e+00 6.930625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1175 C_Lyso_145 CG1_Lyso_149 1 4.557930e-03 1.529053e-05 ; 0.386909 3.396664e-01 9.936020e-01 1.214947e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1146 1176 C_Lyso_145 CG2_Lyso_149 1 4.557930e-03 1.529053e-05 ; 0.386909 3.396664e-01 9.936020e-01 1.214947e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1146 1177 - C_Lyso_145 OH_Lyso_161 1 0.000000e+00 1.146365e-06 ; 0.319848 -1.146365e-06 1.404980e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1146 1272 O_Lyso_145 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1147 O_Lyso_145 CB_Lyso_146 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999870e-01 9.992552e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1150 O_Lyso_145 C_Lyso_146 1 0.000000e+00 3.561712e-07 ; 0.290160 -3.561712e-07 9.999873e-01 9.847323e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1151 @@ -56792,6 +65378,10 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 N_Lyso_147 1 0.000000e+00 1.674978e-06 ; 0.330117 -1.674978e-06 9.999677e-01 5.696878e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1153 O_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.562853e-06 ; 0.351547 -3.562853e-06 9.998536e-01 4.319638e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1147 1154 O_Lyso_145 CB_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.667885e-03 1.674804e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1155 + O_Lyso_145 CG_Lyso_147 1 0.000000e+00 4.562462e-06 ; 0.358867 -4.562462e-06 0.000000e+00 1.626630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1156 + O_Lyso_145 CD_Lyso_147 1 0.000000e+00 2.783512e-06 ; 0.344389 -2.783512e-06 0.000000e+00 5.350903e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1157 + O_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.946694e-06 ; 0.334278 -1.946694e-06 0.000000e+00 3.922528e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1158 + O_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.963548e-06 ; 0.334518 -1.963548e-06 0.000000e+00 2.738618e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1147 1159 O_Lyso_145 C_Lyso_147 1 1.485477e-03 2.781651e-06 ; 0.351080 1.983213e-01 9.851992e-01 2.168497e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1160 O_Lyso_145 O_Lyso_147 1 2.691221e-03 1.607604e-05 ; 0.425963 1.126315e-01 6.379541e-01 7.303506e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1147 1161 O_Lyso_145 N_Lyso_148 1 5.229644e-04 2.471657e-07 ; 0.279095 2.766279e-01 1.000000e+00 4.877847e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1162 @@ -56800,8 +65390,8 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 CG_Lyso_148 1 7.823341e-04 6.554754e-07 ; 0.307039 2.334362e-01 6.649199e-01 7.446455e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1165 O_Lyso_145 CD_Lyso_148 1 3.328486e-03 1.506265e-05 ; 0.406702 1.838790e-01 1.657605e-01 4.817367e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1166 O_Lyso_145 NE_Lyso_148 1 8.185521e-04 2.381904e-06 ; 0.377844 7.032478e-02 6.751977e-03 1.744732e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1167 - O_Lyso_145 NH1_Lyso_148 1 0.000000e+00 7.594619e-07 ; 0.309060 -7.594619e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1169 - O_Lyso_145 NH2_Lyso_148 1 0.000000e+00 7.594619e-07 ; 0.309060 -7.594619e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1170 + O_Lyso_145 NH1_Lyso_148 1 0.000000e+00 4.868236e-07 ; 0.297816 -4.868236e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1169 + O_Lyso_145 NH2_Lyso_148 1 0.000000e+00 4.868236e-07 ; 0.297816 -4.868236e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1170 O_Lyso_145 C_Lyso_148 1 1.857371e-03 2.536659e-06 ; 0.333089 3.399971e-01 9.999448e-01 9.264425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1171 O_Lyso_145 O_Lyso_148 1 6.517484e-03 4.415483e-05 ; 0.434994 2.405037e-01 5.473132e-01 5.349992e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1147 1172 O_Lyso_145 N_Lyso_149 1 3.791722e-04 1.057147e-07 ; 0.255593 3.399991e-01 9.999822e-01 1.688525e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1173 @@ -56810,7 +65400,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 CG1_Lyso_149 1 8.733721e-04 5.695052e-07 ; 0.294476 3.348428e-01 9.985162e-01 1.588852e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1176 O_Lyso_145 CG2_Lyso_149 1 8.733721e-04 5.695052e-07 ; 0.294476 3.348428e-01 9.985162e-01 1.588852e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1177 O_Lyso_145 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1179 - O_Lyso_145 N_Lyso_150 1 0.000000e+00 7.724361e-07 ; 0.309496 -7.724361e-07 2.672750e-05 1.309500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1180 O_Lyso_145 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1187 O_Lyso_145 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1194 O_Lyso_145 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1201 @@ -56830,13 +65419,16 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1147 1284 N_Lyso_146 CA_Lyso_147 1 0.000000e+00 4.349817e-06 ; 0.357442 -4.349817e-06 1.000000e+00 9.998822e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1154 N_Lyso_146 CB_Lyso_147 1 0.000000e+00 6.056663e-06 ; 0.367440 -6.056663e-06 5.051415e-01 1.995988e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1155 - N_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.824359e-06 ; 0.360540 -4.824359e-06 4.398750e-05 1.073953e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1156 + N_Lyso_146 CG_Lyso_147 1 0.000000e+00 2.863908e-06 ; 0.345207 -2.863908e-06 4.398750e-05 1.073953e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1156 + N_Lyso_146 CD_Lyso_147 1 0.000000e+00 1.144246e-06 ; 0.319799 -1.144246e-06 0.000000e+00 5.633895e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1157 + N_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.874760e-06 ; 0.354014 -3.874760e-06 0.000000e+00 2.052082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1158 + N_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.657509e-06 ; 0.329828 -1.657509e-06 0.000000e+00 2.763618e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1148 1159 N_Lyso_146 C_Lyso_147 1 2.410130e-03 1.219438e-05 ; 0.414337 1.190862e-01 3.379322e-01 3.416881e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1148 1160 + N_Lyso_146 O_Lyso_147 1 0.000000e+00 2.012796e-07 ; 0.276684 -2.012796e-07 0.000000e+00 1.353341e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1148 1161 N_Lyso_146 N_Lyso_148 1 4.010318e-03 1.381980e-05 ; 0.388646 2.909350e-01 5.720402e-01 2.118805e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1148 1162 N_Lyso_146 CA_Lyso_148 1 1.299251e-02 1.440180e-04 ; 0.472194 2.930283e-01 4.050036e-01 1.032952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1163 N_Lyso_146 CB_Lyso_148 1 2.590468e-03 2.069990e-05 ; 0.447128 8.104535e-02 6.853670e-03 4.094950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1164 N_Lyso_146 CG_Lyso_148 1 4.564860e-03 3.636494e-05 ; 0.446899 1.432558e-01 2.268892e-02 1.348837e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1165 - N_Lyso_146 N_Lyso_149 1 0.000000e+00 8.781222e-07 ; 0.312821 -8.781222e-07 1.410745e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1148 1173 N_Lyso_146 CA_Lyso_149 1 9.765776e-03 1.154015e-04 ; 0.477255 2.066056e-01 7.677617e-02 1.125275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1174 N_Lyso_146 CB_Lyso_149 1 1.064612e-02 8.387993e-05 ; 0.446078 3.378038e-01 9.586198e-01 6.870325e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1175 N_Lyso_146 CG1_Lyso_149 1 6.377339e-03 4.059307e-05 ; 0.430496 2.504765e-01 1.785891e-01 1.044612e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1148 1176 @@ -56844,20 +65436,28 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_146 CB_Lyso_147 1 0.000000e+00 5.347415e-05 ; 0.440567 -5.347415e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1155 CA_Lyso_146 CG_Lyso_147 1 0.000000e+00 8.297897e-05 ; 0.456998 -8.297897e-05 7.176541e-01 8.627225e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1156 CA_Lyso_146 CD_Lyso_147 1 0.000000e+00 3.496421e-04 ; 0.515191 -3.496421e-04 1.047488e-02 3.002609e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1157 - CA_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.140851e-05 ; 0.421458 -3.140851e-05 2.205125e-04 7.952728e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1158 + CA_Lyso_146 CE_Lyso_147 1 0.000000e+00 2.228110e-05 ; 0.409570 -2.228110e-05 2.205125e-04 7.952728e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1158 + CA_Lyso_146 NZ_Lyso_147 1 0.000000e+00 8.525440e-06 ; 0.378059 -8.525440e-06 0.000000e+00 3.469821e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1149 1159 CA_Lyso_146 C_Lyso_147 1 0.000000e+00 9.191804e-06 ; 0.380438 -9.191804e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1160 CA_Lyso_146 O_Lyso_147 1 0.000000e+00 4.130124e-05 ; 0.431185 -4.130124e-05 1.512263e-01 6.620287e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1161 CA_Lyso_146 N_Lyso_148 1 0.000000e+00 5.165357e-06 ; 0.362598 -5.165357e-06 9.999911e-01 4.737992e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1162 CA_Lyso_146 CA_Lyso_148 1 0.000000e+00 3.110280e-05 ; 0.421114 -3.110280e-05 9.999952e-01 4.507009e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1163 CA_Lyso_146 CB_Lyso_148 1 6.601776e-03 1.443871e-04 ; 0.528824 7.546286e-02 5.172522e-01 1.210769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1164 CA_Lyso_146 CG_Lyso_148 1 0.000000e+00 9.509602e-05 ; 0.462218 -9.509602e-05 1.467248e-01 1.379870e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1165 + CA_Lyso_146 CD_Lyso_148 1 0.000000e+00 2.032068e-05 ; 0.406439 -2.032068e-05 0.000000e+00 4.812861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1166 + CA_Lyso_146 NE_Lyso_148 1 0.000000e+00 3.393437e-06 ; 0.350122 -3.393437e-06 0.000000e+00 1.125824e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1167 + CA_Lyso_146 CZ_Lyso_148 1 0.000000e+00 6.074789e-06 ; 0.367531 -6.074789e-06 0.000000e+00 1.357455e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1168 + CA_Lyso_146 NH1_Lyso_148 1 0.000000e+00 4.045257e-06 ; 0.355287 -4.045257e-06 0.000000e+00 1.056373e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1169 + CA_Lyso_146 NH2_Lyso_148 1 0.000000e+00 4.045257e-06 ; 0.355287 -4.045257e-06 0.000000e+00 1.056373e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1170 CA_Lyso_146 C_Lyso_148 1 8.374207e-03 1.180152e-04 ; 0.491472 1.485558e-01 6.419587e-01 3.681551e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1171 + CA_Lyso_146 O_Lyso_148 1 0.000000e+00 3.018446e-06 ; 0.346722 -3.018446e-06 0.000000e+00 4.543766e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1172 CA_Lyso_146 N_Lyso_149 1 5.924096e-03 3.112876e-05 ; 0.416956 2.818528e-01 1.000000e+00 4.411275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1173 CA_Lyso_146 CA_Lyso_149 1 8.132110e-03 8.024750e-05 ; 0.463132 2.060226e-01 9.999889e-01 1.897884e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1174 CA_Lyso_146 CB_Lyso_149 1 3.841733e-03 1.868996e-05 ; 0.411636 1.974176e-01 9.999908e-01 2.239662e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1175 CA_Lyso_146 CG1_Lyso_149 1 6.939052e-03 5.929665e-05 ; 0.452156 2.030066e-01 9.942367e-01 1.999722e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1149 1176 CA_Lyso_146 CG2_Lyso_149 1 6.939052e-03 5.929665e-05 ; 0.452156 2.030066e-01 9.942367e-01 1.999722e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1149 1177 CA_Lyso_146 C_Lyso_149 1 1.735063e-02 2.551182e-04 ; 0.494961 2.950048e-01 4.207036e-01 1.439095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1178 + CA_Lyso_146 O_Lyso_149 1 0.000000e+00 4.583024e-06 ; 0.359001 -4.583024e-06 0.000000e+00 2.834437e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1179 CA_Lyso_146 N_Lyso_150 1 1.140700e-02 9.597581e-05 ; 0.450988 3.389386e-01 9.797836e-01 7.690000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1180 CA_Lyso_146 CA_Lyso_150 1 3.251872e-02 7.780392e-04 ; 0.536799 3.397860e-01 9.958902e-01 7.853925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1181 CA_Lyso_146 CB_Lyso_150 1 2.097848e-02 3.236024e-04 ; 0.498930 3.399979e-01 9.999597e-01 1.184985e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1182 @@ -56867,24 +65467,52 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_146 CA_Lyso_147 1 0.000000e+00 2.334834e-05 ; 0.411170 -2.334834e-05 1.000000e+00 9.999966e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1154 CB_Lyso_146 CB_Lyso_147 1 0.000000e+00 1.499284e-05 ; 0.396269 -1.499284e-05 9.075236e-01 4.603660e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1155 CB_Lyso_146 CG_Lyso_147 1 0.000000e+00 3.293124e-05 ; 0.423124 -3.293124e-05 5.592575e-01 1.475664e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1156 - CB_Lyso_146 CD_Lyso_147 1 0.000000e+00 7.152508e-06 ; 0.372567 -7.152508e-06 1.436112e-03 2.313845e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1157 - CB_Lyso_146 CE_Lyso_147 1 0.000000e+00 8.052461e-06 ; 0.376265 -8.052461e-06 3.637750e-04 1.177745e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1158 + CB_Lyso_146 CD_Lyso_147 1 0.000000e+00 7.146665e-06 ; 0.372542 -7.146665e-06 1.436112e-03 2.313845e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1157 + CB_Lyso_146 CE_Lyso_147 1 0.000000e+00 5.628805e-06 ; 0.365203 -5.628805e-06 3.637750e-04 1.177745e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1158 + CB_Lyso_146 NZ_Lyso_147 1 0.000000e+00 3.783997e-06 ; 0.353315 -3.783997e-06 0.000000e+00 9.464290e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1150 1159 CB_Lyso_146 C_Lyso_147 1 0.000000e+00 3.930524e-06 ; 0.354436 -3.930524e-06 4.413362e-03 5.407950e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1160 - CB_Lyso_146 CA_Lyso_149 1 0.000000e+00 2.349877e-05 ; 0.411390 -2.349877e-05 1.692050e-04 2.561752e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1174 + CB_Lyso_146 O_Lyso_147 1 0.000000e+00 1.513238e-06 ; 0.327335 -1.513238e-06 0.000000e+00 2.175279e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1161 + CB_Lyso_146 N_Lyso_148 1 0.000000e+00 2.489996e-06 ; 0.341206 -2.489996e-06 0.000000e+00 1.295349e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1162 + CB_Lyso_146 CA_Lyso_148 1 0.000000e+00 2.037381e-05 ; 0.406527 -2.037381e-05 0.000000e+00 1.476909e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1163 + CB_Lyso_146 CB_Lyso_148 1 0.000000e+00 9.497403e-06 ; 0.381476 -9.497403e-06 0.000000e+00 6.981404e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1164 + CB_Lyso_146 CG_Lyso_148 1 0.000000e+00 1.313886e-05 ; 0.391934 -1.313886e-05 0.000000e+00 8.415313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1165 + CB_Lyso_146 CD_Lyso_148 1 0.000000e+00 1.033970e-05 ; 0.384187 -1.033970e-05 0.000000e+00 4.811980e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1166 + CB_Lyso_146 NE_Lyso_148 1 0.000000e+00 2.855354e-06 ; 0.345121 -2.855354e-06 0.000000e+00 2.078104e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1167 + CB_Lyso_146 CZ_Lyso_148 1 0.000000e+00 3.794054e-06 ; 0.353394 -3.794054e-06 0.000000e+00 2.320488e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1168 + CB_Lyso_146 NH1_Lyso_148 1 0.000000e+00 4.391482e-06 ; 0.357726 -4.391482e-06 0.000000e+00 2.057198e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1169 + CB_Lyso_146 NH2_Lyso_148 1 0.000000e+00 4.391482e-06 ; 0.357726 -4.391482e-06 0.000000e+00 2.057198e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1170 + CB_Lyso_146 C_Lyso_148 1 0.000000e+00 3.135527e-06 ; 0.347824 -3.135527e-06 0.000000e+00 3.739285e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1171 + CB_Lyso_146 O_Lyso_148 1 0.000000e+00 2.705577e-06 ; 0.343575 -2.705577e-06 0.000000e+00 5.182363e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1172 + CB_Lyso_146 N_Lyso_149 1 0.000000e+00 1.031470e-06 ; 0.317045 -1.031470e-06 0.000000e+00 6.238770e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1173 + CB_Lyso_146 CA_Lyso_149 1 0.000000e+00 1.572738e-05 ; 0.397852 -1.572738e-05 1.692050e-04 2.561752e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1174 CB_Lyso_146 CB_Lyso_149 1 1.110514e-02 2.034884e-04 ; 0.513455 1.515126e-01 4.538961e-01 2.459065e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1175 CB_Lyso_146 CG1_Lyso_149 1 0.000000e+00 1.568053e-05 ; 0.397753 -1.568053e-05 1.500975e-03 1.553730e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1176 CB_Lyso_146 CG2_Lyso_149 1 0.000000e+00 1.568053e-05 ; 0.397753 -1.568053e-05 1.500975e-03 1.553730e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1177 + CB_Lyso_146 C_Lyso_149 1 0.000000e+00 5.037239e-06 ; 0.361840 -5.037239e-06 0.000000e+00 2.216557e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1178 + CB_Lyso_146 O_Lyso_149 1 0.000000e+00 1.716294e-06 ; 0.330788 -1.716294e-06 0.000000e+00 3.628395e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1179 + CB_Lyso_146 CA_Lyso_150 1 0.000000e+00 2.480604e-05 ; 0.413250 -2.480604e-05 0.000000e+00 1.934115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1181 CB_Lyso_146 CB_Lyso_150 1 1.590238e-02 3.159663e-04 ; 0.520431 2.000890e-01 1.771425e-01 3.768637e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1182 CB_Lyso_146 CG1_Lyso_150 1 1.017857e-02 1.085590e-04 ; 0.469170 2.385877e-01 6.839254e-01 6.936465e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1183 + CB_Lyso_146 CG2_Lyso_150 1 0.000000e+00 9.736102e-06 ; 0.382266 -9.736102e-06 0.000000e+00 3.432805e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1184 CB_Lyso_146 CD_Lyso_150 1 4.508224e-03 2.165564e-05 ; 0.410766 2.346280e-01 6.721589e-01 7.356850e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1185 + CB_Lyso_146 CB_Lyso_151 1 0.000000e+00 2.381299e-05 ; 0.411846 -2.381299e-05 0.000000e+00 1.471012e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1190 + CB_Lyso_146 CG2_Lyso_151 1 0.000000e+00 8.673888e-06 ; 0.378603 -8.673888e-06 0.000000e+00 1.529400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1192 C_Lyso_146 CG_Lyso_147 1 0.000000e+00 3.506901e-05 ; 0.425347 -3.506901e-05 1.000000e+00 9.996462e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1156 C_Lyso_146 CD_Lyso_147 1 0.000000e+00 8.738491e-05 ; 0.458972 -8.738491e-05 3.606941e-02 4.199467e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1157 + C_Lyso_146 CE_Lyso_147 1 0.000000e+00 4.696163e-06 ; 0.359732 -4.696163e-06 0.000000e+00 8.366937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1158 + C_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.443262e-06 ; 0.326046 -1.443262e-06 0.000000e+00 1.865939e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1151 1159 C_Lyso_146 O_Lyso_147 1 0.000000e+00 3.841527e-06 ; 0.353760 -3.841527e-06 9.999929e-01 8.913450e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1151 1161 C_Lyso_146 N_Lyso_148 1 0.000000e+00 1.186456e-06 ; 0.320765 -1.186456e-06 1.000000e+00 9.431753e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1162 C_Lyso_146 CA_Lyso_148 1 0.000000e+00 4.895457e-06 ; 0.360980 -4.895457e-06 9.999938e-01 7.529070e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1163 C_Lyso_146 CB_Lyso_148 1 0.000000e+00 1.379902e-05 ; 0.393539 -1.379902e-05 3.269836e-01 1.767765e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1164 C_Lyso_146 CG_Lyso_148 1 0.000000e+00 9.621426e-05 ; 0.462669 -9.621426e-05 1.070060e-02 1.626670e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1165 + C_Lyso_146 CD_Lyso_148 1 0.000000e+00 3.644226e-06 ; 0.352209 -3.644226e-06 0.000000e+00 3.102278e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1166 + C_Lyso_146 NE_Lyso_148 1 0.000000e+00 1.735992e-06 ; 0.331102 -1.735992e-06 0.000000e+00 3.871592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1167 + C_Lyso_146 CZ_Lyso_148 1 0.000000e+00 2.902390e-06 ; 0.345591 -2.902390e-06 0.000000e+00 3.096262e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1151 1168 + C_Lyso_146 NH1_Lyso_148 1 0.000000e+00 8.880159e-07 ; 0.313113 -8.880159e-07 0.000000e+00 5.632805e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1169 + C_Lyso_146 NH2_Lyso_148 1 0.000000e+00 8.880159e-07 ; 0.313113 -8.880159e-07 0.000000e+00 5.632805e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1170 C_Lyso_146 C_Lyso_148 1 3.227211e-03 1.582141e-05 ; 0.412164 1.645696e-01 9.742010e-01 4.105304e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1151 1171 + C_Lyso_146 O_Lyso_148 1 0.000000e+00 5.306220e-07 ; 0.299961 -5.306220e-07 0.000000e+00 3.344983e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1151 1172 C_Lyso_146 N_Lyso_149 1 2.177447e-03 4.100434e-06 ; 0.351410 2.890717e-01 9.999813e-01 3.839087e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1173 C_Lyso_146 CA_Lyso_149 1 5.233259e-03 2.599666e-05 ; 0.413071 2.633704e-01 1.000000e+00 6.295367e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1174 C_Lyso_146 CB_Lyso_149 1 4.199830e-03 1.783004e-05 ; 0.402396 2.473154e-01 9.999530e-01 8.573770e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1175 @@ -56900,12 +65528,20 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1152 O_Lyso_146 CB_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999687e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1155 O_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.451262e-01 6.465717e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1156 - O_Lyso_146 CD_Lyso_147 1 0.000000e+00 4.750973e-06 ; 0.360080 -4.750973e-06 2.233250e-05 1.535400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1157 + O_Lyso_146 CD_Lyso_147 1 0.000000e+00 3.467185e-06 ; 0.350750 -3.467185e-06 2.233250e-05 1.535400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1157 + O_Lyso_146 CE_Lyso_147 1 0.000000e+00 2.266116e-06 ; 0.338538 -2.266116e-06 0.000000e+00 3.864822e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1158 + O_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.239932e-06 ; 0.321946 -1.239932e-06 0.000000e+00 9.902350e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1152 1159 O_Lyso_146 C_Lyso_147 1 0.000000e+00 3.619577e-07 ; 0.290550 -3.619577e-07 1.000000e+00 9.816620e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1160 O_Lyso_146 O_Lyso_147 1 0.000000e+00 1.890371e-06 ; 0.333461 -1.890371e-06 1.000000e+00 8.638647e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1152 1161 O_Lyso_146 N_Lyso_148 1 0.000000e+00 1.744525e-06 ; 0.331238 -1.744525e-06 9.999905e-01 5.935948e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1162 O_Lyso_146 CA_Lyso_148 1 0.000000e+00 3.949768e-06 ; 0.354580 -3.949768e-06 1.000000e+00 4.387590e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1152 1163 - O_Lyso_146 CB_Lyso_148 1 0.000000e+00 2.115583e-06 ; 0.336604 -2.115583e-06 1.371305e-03 1.661389e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1164 + O_Lyso_146 CB_Lyso_148 1 0.000000e+00 2.100334e-06 ; 0.336401 -2.100334e-06 1.371305e-03 1.661389e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1164 + O_Lyso_146 CG_Lyso_148 1 0.000000e+00 3.515269e-06 ; 0.351153 -3.515269e-06 0.000000e+00 1.700916e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1165 + O_Lyso_146 CD_Lyso_148 1 0.000000e+00 2.490148e-06 ; 0.341208 -2.490148e-06 0.000000e+00 5.440957e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1166 + O_Lyso_146 NE_Lyso_148 1 0.000000e+00 3.844641e-07 ; 0.292015 -3.844641e-07 0.000000e+00 1.348876e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1167 + O_Lyso_146 CZ_Lyso_148 1 0.000000e+00 5.910364e-07 ; 0.302669 -5.910364e-07 0.000000e+00 9.168008e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1168 + O_Lyso_146 NH1_Lyso_148 1 0.000000e+00 5.510693e-07 ; 0.300908 -5.510693e-07 0.000000e+00 3.799672e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1169 + O_Lyso_146 NH2_Lyso_148 1 0.000000e+00 5.510693e-07 ; 0.300908 -5.510693e-07 0.000000e+00 3.799672e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1170 O_Lyso_146 C_Lyso_148 1 1.653365e-03 3.497085e-06 ; 0.358280 1.954211e-01 9.590820e-01 2.232168e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1171 O_Lyso_146 O_Lyso_148 1 2.290986e-03 1.440139e-05 ; 0.429599 9.111305e-02 4.942931e-01 8.561608e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1152 1172 O_Lyso_146 N_Lyso_149 1 6.295945e-04 3.573093e-07 ; 0.287738 2.773432e-01 9.996926e-01 4.809692e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1173 @@ -56923,7 +65559,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 CD_Lyso_150 1 1.132009e-03 9.615517e-07 ; 0.307742 3.331709e-01 8.768590e-01 5.428475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1152 1185 O_Lyso_146 C_Lyso_150 1 1.291029e-03 5.156665e-06 ; 0.398326 8.080587e-02 6.822160e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1186 O_Lyso_146 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1187 - O_Lyso_146 N_Lyso_151 1 0.000000e+00 6.180222e-07 ; 0.303797 -6.180222e-07 2.193475e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1188 O_Lyso_146 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1194 O_Lyso_146 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1201 O_Lyso_146 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1206 @@ -56941,15 +65576,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1152 1284 N_Lyso_147 CD_Lyso_147 1 0.000000e+00 2.354486e-05 ; 0.411457 -2.354486e-05 9.711518e-01 9.446419e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1157 N_Lyso_147 CE_Lyso_147 1 0.000000e+00 1.497286e-05 ; 0.396225 -1.497286e-05 1.300151e-01 2.772044e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1158 + N_Lyso_147 NZ_Lyso_147 1 0.000000e+00 1.159279e-06 ; 0.320147 -1.159279e-06 0.000000e+00 3.873789e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1153 1159 N_Lyso_147 CA_Lyso_148 1 0.000000e+00 5.438806e-06 ; 0.364160 -5.438806e-06 1.000000e+00 9.999580e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1163 N_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.033327e-06 ; 0.367322 -6.033327e-06 2.525916e-01 2.383522e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1164 N_Lyso_147 CG_Lyso_148 1 0.000000e+00 2.697979e-06 ; 0.343495 -2.697979e-06 2.340875e-03 1.375038e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1165 + N_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.311257e-06 ; 0.323450 -1.311257e-06 0.000000e+00 7.012772e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1166 N_Lyso_147 C_Lyso_148 1 0.000000e+00 2.191704e-06 ; 0.337597 -2.191704e-06 1.973213e-01 6.150342e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1153 1171 + N_Lyso_147 O_Lyso_148 1 0.000000e+00 3.024532e-07 ; 0.286234 -3.024532e-07 0.000000e+00 2.625660e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1153 1172 N_Lyso_147 N_Lyso_149 1 3.309730e-03 1.178772e-05 ; 0.390786 2.323247e-01 4.450610e-01 5.092002e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1153 1173 N_Lyso_147 CA_Lyso_149 1 1.124855e-02 1.266387e-04 ; 0.473418 2.497852e-01 3.497878e-01 2.859940e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1174 N_Lyso_147 CB_Lyso_149 1 7.814454e-03 8.887869e-05 ; 0.474224 1.717670e-01 1.193998e-01 4.380785e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1175 - N_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.787056e-06 ; 0.344426 -2.787056e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1176 - N_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.787056e-06 ; 0.344426 -2.787056e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1177 + N_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.222371e-06 ; 0.321564 -1.222371e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1176 + N_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.222371e-06 ; 0.321564 -1.222371e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1177 N_Lyso_147 N_Lyso_150 1 1.414631e-03 5.735282e-06 ; 0.399318 8.723116e-02 7.720010e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1153 1180 N_Lyso_147 CA_Lyso_150 1 1.216133e-02 1.388181e-04 ; 0.474509 2.663519e-01 2.423959e-01 4.009250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1181 N_Lyso_147 CB_Lyso_150 1 8.914870e-03 5.866401e-05 ; 0.432889 3.386868e-01 9.750470e-01 1.149775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1182 @@ -56960,15 +65598,20 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_147 NZ_Lyso_147 1 0.000000e+00 8.367608e-05 ; 0.457316 -8.367608e-05 1.330424e-01 6.196667e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1154 1159 CA_Lyso_147 CB_Lyso_148 1 0.000000e+00 5.991952e-05 ; 0.444765 -5.991952e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1164 CA_Lyso_147 CG_Lyso_148 1 0.000000e+00 8.987523e-05 ; 0.460048 -8.987523e-05 9.546864e-01 8.644429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1165 - CA_Lyso_147 CD_Lyso_148 1 0.000000e+00 4.684313e-05 ; 0.435733 -4.684313e-05 4.051500e-05 3.000606e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1166 + CA_Lyso_147 CD_Lyso_148 1 0.000000e+00 2.947707e-05 ; 0.419235 -2.947707e-05 4.051500e-05 3.000606e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1166 + CA_Lyso_147 NE_Lyso_148 1 0.000000e+00 3.017290e-06 ; 0.346711 -3.017290e-06 0.000000e+00 1.072016e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1167 + CA_Lyso_147 CZ_Lyso_148 1 0.000000e+00 4.405502e-06 ; 0.357821 -4.405502e-06 0.000000e+00 6.448777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1168 + CA_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.979613e-06 ; 0.354803 -3.979613e-06 0.000000e+00 9.633580e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1169 + CA_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.979613e-06 ; 0.354803 -3.979613e-06 0.000000e+00 9.633580e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1170 CA_Lyso_147 C_Lyso_148 1 0.000000e+00 9.848214e-06 ; 0.382631 -9.848214e-06 1.000000e+00 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1171 CA_Lyso_147 O_Lyso_148 1 0.000000e+00 4.853656e-05 ; 0.437024 -4.853656e-05 1.057526e-01 7.134070e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1154 1172 CA_Lyso_147 N_Lyso_149 1 0.000000e+00 4.245887e-06 ; 0.356723 -4.245887e-06 9.999944e-01 4.285643e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1173 CA_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.657735e-05 ; 0.415632 -2.657735e-05 9.999991e-01 4.014845e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1174 CA_Lyso_147 CB_Lyso_149 1 9.380532e-03 2.419939e-04 ; 0.543579 9.090559e-02 9.734346e-01 1.692822e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1175 - CA_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.213413e-05 ; 0.409344 -2.213413e-05 9.711950e-04 1.322104e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1176 - CA_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.213413e-05 ; 0.409344 -2.213413e-05 9.711950e-04 1.322104e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1177 + CA_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.853612e-05 ; 0.403337 -1.853612e-05 2.663975e-04 8.088911e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1176 + CA_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.853612e-05 ; 0.403337 -1.853612e-05 2.663975e-04 8.088911e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1177 CA_Lyso_147 C_Lyso_149 1 1.062197e-02 1.464079e-04 ; 0.489658 1.926574e-01 6.885222e-01 1.689994e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1178 + CA_Lyso_147 O_Lyso_149 1 0.000000e+00 2.369941e-06 ; 0.339804 -2.369941e-06 0.000000e+00 2.555322e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1154 1179 CA_Lyso_147 N_Lyso_150 1 6.730881e-03 3.331267e-05 ; 0.412816 3.399965e-01 9.999330e-01 8.956950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1180 CA_Lyso_147 CA_Lyso_150 1 9.764859e-03 8.685283e-05 ; 0.455183 2.744656e-01 9.999806e-01 5.084990e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1181 CA_Lyso_147 CB_Lyso_150 1 4.285320e-03 1.665059e-05 ; 0.396498 2.757255e-01 9.999871e-01 4.963222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1182 @@ -56981,12 +65624,22 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_147 CB_Lyso_151 1 2.433210e-02 4.354641e-04 ; 0.511441 3.398967e-01 9.980139e-01 2.752000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1190 CA_Lyso_147 OG1_Lyso_151 1 8.769760e-03 5.800477e-05 ; 0.433257 3.314757e-01 8.487171e-01 7.383500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1154 1191 CA_Lyso_147 CG2_Lyso_151 1 8.375079e-03 1.004523e-04 ; 0.478441 1.745653e-01 4.144449e-02 7.110000e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1192 - CA_Lyso_147 CB_Lyso_160 1 0.000000e+00 2.940991e-05 ; 0.419155 -2.940991e-05 3.017900e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1260 CB_Lyso_147 NZ_Lyso_147 1 0.000000e+00 4.763466e-05 ; 0.436342 -4.763466e-05 9.994986e-01 9.989902e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1155 1159 CB_Lyso_147 CA_Lyso_148 1 0.000000e+00 2.623622e-05 ; 0.415185 -2.623622e-05 9.999951e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1163 CB_Lyso_147 CB_Lyso_148 1 0.000000e+00 2.063355e-05 ; 0.406956 -2.063355e-05 9.597015e-01 5.350396e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1164 CB_Lyso_147 CG_Lyso_148 1 3.479645e-03 4.282288e-05 ; 0.480496 7.068609e-02 6.636049e-01 1.702895e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1165 + CB_Lyso_147 CD_Lyso_148 1 0.000000e+00 9.767136e-06 ; 0.382367 -9.767136e-06 0.000000e+00 3.195959e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1166 + CB_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.169253e-06 ; 0.356182 -4.169253e-06 0.000000e+00 3.465920e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1155 1167 + CB_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.042043e-06 ; 0.372084 -7.042043e-06 0.000000e+00 2.994125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1168 CB_Lyso_147 C_Lyso_148 1 0.000000e+00 8.856839e-05 ; 0.459487 -8.856839e-05 3.164585e-02 5.297124e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1171 + CB_Lyso_147 O_Lyso_148 1 0.000000e+00 1.930836e-06 ; 0.334050 -1.930836e-06 0.000000e+00 2.189394e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1155 1172 + CB_Lyso_147 N_Lyso_149 1 0.000000e+00 2.837592e-06 ; 0.344942 -2.837592e-06 0.000000e+00 7.469785e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1155 1173 + CB_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.443020e-05 ; 0.412725 -2.443020e-05 0.000000e+00 1.051894e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1174 + CB_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.530779e-05 ; 0.413940 -2.530779e-05 0.000000e+00 7.777592e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1175 + CB_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.389427e-05 ; 0.393764 -1.389427e-05 0.000000e+00 7.606397e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1155 1176 + CB_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.389427e-05 ; 0.393764 -1.389427e-05 0.000000e+00 7.606397e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1155 1177 + CB_Lyso_147 C_Lyso_149 1 0.000000e+00 3.187628e-06 ; 0.348302 -3.187628e-06 0.000000e+00 1.623705e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1178 + CB_Lyso_147 O_Lyso_149 1 0.000000e+00 3.248629e-06 ; 0.348852 -3.248629e-06 0.000000e+00 2.645688e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1155 1179 CB_Lyso_147 CA_Lyso_150 1 6.877082e-03 1.653974e-04 ; 0.537264 7.148579e-02 2.761219e-02 6.977440e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1181 CB_Lyso_147 CB_Lyso_150 1 1.731922e-02 2.923351e-04 ; 0.506476 2.565166e-01 7.562281e-01 5.431892e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1182 CB_Lyso_147 CG1_Lyso_150 1 0.000000e+00 9.762791e-05 ; 0.463231 -9.762791e-05 8.998205e-03 5.589247e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1183 @@ -57000,78 +65653,128 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_147 CA_Lyso_148 1 0.000000e+00 6.864235e-05 ; 0.449831 -6.864235e-05 7.422185e-01 8.110867e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1163 CG_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.189740e-05 ; 0.456498 -8.189740e-05 6.056429e-02 1.513516e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1164 CG_Lyso_147 CG_Lyso_148 1 0.000000e+00 1.072592e-04 ; 0.466877 -1.072592e-04 4.880584e-02 7.050982e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1165 - CG_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.843310e-05 ; 0.403150 -1.843310e-05 1.001350e-04 2.292225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1166 + CG_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.214074e-05 ; 0.389362 -1.214074e-05 1.001350e-04 2.292225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1166 + CG_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.249234e-06 ; 0.356746 -4.249234e-06 0.000000e+00 3.996122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1167 + CG_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.100210e-06 ; 0.372340 -7.100210e-06 0.000000e+00 3.179535e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1168 + CG_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.684289e-06 ; 0.352530 -3.684289e-06 0.000000e+00 1.462087e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1169 + CG_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.684289e-06 ; 0.352530 -3.684289e-06 0.000000e+00 1.462087e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1170 + CG_Lyso_147 C_Lyso_148 1 0.000000e+00 6.250378e-06 ; 0.368405 -6.250378e-06 0.000000e+00 2.366614e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1171 + CG_Lyso_147 O_Lyso_148 1 0.000000e+00 3.117599e-06 ; 0.347658 -3.117599e-06 0.000000e+00 1.592300e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1156 1172 + CG_Lyso_147 N_Lyso_149 1 0.000000e+00 2.502736e-06 ; 0.341351 -2.502736e-06 0.000000e+00 4.003341e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1173 + CG_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.413529e-05 ; 0.412307 -2.413529e-05 0.000000e+00 9.503173e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1174 + CG_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.510955e-05 ; 0.413669 -2.510955e-05 0.000000e+00 6.405418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1175 + CG_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.205506e-05 ; 0.389132 -1.205506e-05 0.000000e+00 4.328502e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1176 + CG_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.205506e-05 ; 0.389132 -1.205506e-05 0.000000e+00 4.328502e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1177 + CG_Lyso_147 C_Lyso_149 1 0.000000e+00 2.772543e-06 ; 0.344276 -2.772543e-06 0.000000e+00 8.427435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1178 + CG_Lyso_147 O_Lyso_149 1 0.000000e+00 3.624084e-06 ; 0.352046 -3.624084e-06 0.000000e+00 1.541203e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1156 1179 CG_Lyso_147 CA_Lyso_150 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 5.913182e-03 4.739230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1181 CG_Lyso_147 CB_Lyso_150 1 1.734129e-02 3.232324e-04 ; 0.514919 2.325885e-01 3.830491e-01 4.360327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1182 CG_Lyso_147 CG1_Lyso_150 1 0.000000e+00 8.118540e-06 ; 0.376522 -8.118540e-06 4.637767e-03 5.810117e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1183 CG_Lyso_147 CG2_Lyso_150 1 5.701219e-03 5.611746e-05 ; 0.462937 1.448030e-01 5.535753e-02 3.412420e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1184 CG_Lyso_147 CD_Lyso_150 1 7.031448e-03 7.529733e-05 ; 0.469486 1.641534e-01 1.406794e-01 5.975920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1185 - CG_Lyso_147 N_Lyso_151 1 0.000000e+00 4.231210e-06 ; 0.356620 -4.231210e-06 5.364775e-04 7.997500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1188 CG_Lyso_147 CA_Lyso_151 1 1.457257e-02 3.308630e-04 ; 0.532131 1.604590e-01 3.159229e-02 4.444500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1189 CG_Lyso_147 CB_Lyso_151 1 1.563579e-02 2.288060e-04 ; 0.494566 2.671236e-01 2.774276e-01 1.624820e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1190 CG_Lyso_147 OG1_Lyso_151 1 3.287330e-03 9.921274e-06 ; 0.380149 2.723072e-01 2.718272e-01 6.443650e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1156 1191 CG_Lyso_147 CG2_Lyso_151 1 0.000000e+00 2.407608e-05 ; 0.412223 -2.407608e-05 1.021242e-02 2.853717e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1192 - CG_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.338869e-05 ; 0.392550 -1.338869e-05 4.985050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1260 CD_Lyso_147 C_Lyso_147 1 0.000000e+00 5.641606e-06 ; 0.365272 -5.641606e-06 9.954880e-01 9.947283e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1160 CD_Lyso_147 O_Lyso_147 1 0.000000e+00 2.034419e-06 ; 0.335508 -2.034419e-06 1.594446e-01 2.825186e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1161 CD_Lyso_147 N_Lyso_148 1 0.000000e+00 2.340863e-05 ; 0.411258 -2.340863e-05 1.397178e-01 3.178884e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1162 CD_Lyso_147 CA_Lyso_148 1 0.000000e+00 9.842162e-05 ; 0.463544 -9.842162e-05 1.198142e-01 2.670619e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1163 CD_Lyso_147 CB_Lyso_148 1 0.000000e+00 7.846969e-06 ; 0.375456 -7.846969e-06 1.571447e-03 2.429989e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1164 CD_Lyso_147 CG_Lyso_148 1 0.000000e+00 6.907384e-06 ; 0.371486 -6.907384e-06 5.404272e-03 2.942822e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1165 - CD_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.236095e-05 ; 0.389946 -1.236095e-05 1.428875e-04 9.043202e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1166 + CD_Lyso_147 CD_Lyso_148 1 0.000000e+00 6.907588e-06 ; 0.371487 -6.907588e-06 1.428875e-04 9.043202e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1166 + CD_Lyso_147 NE_Lyso_148 1 0.000000e+00 3.991719e-06 ; 0.354892 -3.991719e-06 0.000000e+00 2.526950e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1167 + CD_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.009679e-06 ; 0.371942 -7.009679e-06 0.000000e+00 2.895687e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1168 + CD_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.910594e-06 ; 0.354286 -3.910594e-06 0.000000e+00 2.187217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1169 + CD_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.910594e-06 ; 0.354286 -3.910594e-06 0.000000e+00 2.187217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1170 + CD_Lyso_147 C_Lyso_148 1 0.000000e+00 3.716825e-06 ; 0.352788 -3.716825e-06 0.000000e+00 3.670225e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1171 + CD_Lyso_147 O_Lyso_148 1 0.000000e+00 1.663729e-06 ; 0.329931 -1.663729e-06 0.000000e+00 5.221602e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1172 + CD_Lyso_147 N_Lyso_149 1 0.000000e+00 4.340913e-06 ; 0.357381 -4.340913e-06 0.000000e+00 4.704357e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1173 + CD_Lyso_147 CA_Lyso_149 1 0.000000e+00 1.758787e-05 ; 0.401576 -1.758787e-05 0.000000e+00 3.033060e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1174 + CD_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.202438e-05 ; 0.409175 -2.202438e-05 0.000000e+00 3.943418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1175 + CD_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.089470e-05 ; 0.385864 -1.089470e-05 0.000000e+00 3.136787e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1176 + CD_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.089470e-05 ; 0.385864 -1.089470e-05 0.000000e+00 3.136787e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1177 + CD_Lyso_147 C_Lyso_149 1 0.000000e+00 7.442609e-06 ; 0.373804 -7.442609e-06 0.000000e+00 4.528572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1178 + CD_Lyso_147 O_Lyso_149 1 0.000000e+00 4.816999e-06 ; 0.360494 -4.816999e-06 0.000000e+00 1.218686e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1179 CD_Lyso_147 CA_Lyso_150 1 0.000000e+00 5.296913e-04 ; 0.533337 -5.296913e-04 1.348746e-02 5.012175e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1181 CD_Lyso_147 CB_Lyso_150 1 4.475661e-03 4.171731e-05 ; 0.458750 1.200433e-01 4.819307e-02 4.783942e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1182 CD_Lyso_147 CG1_Lyso_150 1 0.000000e+00 5.150459e-06 ; 0.362510 -5.150459e-06 5.048695e-03 6.862267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1183 CD_Lyso_147 CG2_Lyso_150 1 2.515857e-03 1.523695e-05 ; 0.426942 1.038517e-01 2.954572e-02 4.005057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1184 CD_Lyso_147 CD_Lyso_150 1 0.000000e+00 4.727824e-05 ; 0.436069 -4.727824e-05 1.056754e-02 8.072115e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1185 - CD_Lyso_147 C_Lyso_150 1 0.000000e+00 1.026597e-05 ; 0.383958 -1.026597e-05 2.481750e-05 1.907825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1186 CD_Lyso_147 CA_Lyso_151 1 1.142505e-02 2.235100e-04 ; 0.519087 1.460022e-01 2.392024e-02 1.440432e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1189 CD_Lyso_147 CB_Lyso_151 1 6.315978e-03 8.049265e-05 ; 0.483303 1.238982e-01 5.592497e-02 5.154565e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1190 CD_Lyso_147 OG1_Lyso_151 1 1.377935e-03 2.724931e-06 ; 0.354286 1.741976e-01 6.476138e-02 2.267522e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1157 1191 CD_Lyso_147 CG2_Lyso_151 1 0.000000e+00 4.635453e-05 ; 0.435352 -4.635453e-05 7.242585e-03 6.354872e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1192 - CD_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.494086e-05 ; 0.396155 -1.494086e-05 2.064550e-04 2.579500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1260 CE_Lyso_147 C_Lyso_147 1 0.000000e+00 1.545622e-05 ; 0.397276 -1.545622e-05 1.640520e-01 3.446954e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1160 CE_Lyso_147 O_Lyso_147 1 0.000000e+00 9.898381e-06 ; 0.382793 -9.898381e-06 4.436896e-02 5.816969e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1161 CE_Lyso_147 N_Lyso_148 1 0.000000e+00 1.859498e-06 ; 0.333004 -1.859498e-06 4.830710e-03 5.596850e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1162 CE_Lyso_147 CA_Lyso_148 1 0.000000e+00 1.527475e-04 ; 0.480837 -1.527475e-04 1.123453e-02 7.629707e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1163 - CE_Lyso_147 CB_Lyso_148 1 0.000000e+00 7.182097e-06 ; 0.372696 -7.182097e-06 1.027975e-03 1.066669e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1164 + CE_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.385275e-06 ; 0.369061 -6.385275e-06 1.027975e-03 1.066669e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1164 CE_Lyso_147 CG_Lyso_148 1 0.000000e+00 9.254832e-06 ; 0.380654 -9.254832e-06 2.548722e-03 1.767144e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1165 - CE_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.013986e-05 ; 0.383562 -1.013986e-05 6.599350e-04 8.810930e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1166 - CE_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.923926e-05 ; 0.404591 -1.923926e-05 4.293925e-04 5.774907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1181 + CE_Lyso_147 CD_Lyso_148 1 0.000000e+00 8.297170e-06 ; 0.377205 -8.297170e-06 6.599350e-04 8.810930e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1166 + CE_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.201230e-06 ; 0.356408 -4.201230e-06 0.000000e+00 3.668892e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1167 + CE_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.405162e-06 ; 0.373647 -7.405162e-06 0.000000e+00 4.356752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1168 + CE_Lyso_147 NH1_Lyso_148 1 0.000000e+00 4.155453e-06 ; 0.356083 -4.155453e-06 0.000000e+00 3.381835e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1169 + CE_Lyso_147 NH2_Lyso_148 1 0.000000e+00 4.155453e-06 ; 0.356083 -4.155453e-06 0.000000e+00 3.381835e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1170 + CE_Lyso_147 C_Lyso_148 1 0.000000e+00 3.196846e-06 ; 0.348386 -3.196846e-06 0.000000e+00 2.018129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1171 + CE_Lyso_147 O_Lyso_148 1 0.000000e+00 2.175148e-06 ; 0.337384 -2.175148e-06 0.000000e+00 3.797427e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1172 + CE_Lyso_147 N_Lyso_149 1 0.000000e+00 4.110311e-06 ; 0.355759 -4.110311e-06 0.000000e+00 3.120757e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1173 + CE_Lyso_147 CA_Lyso_149 1 0.000000e+00 1.929222e-05 ; 0.404683 -1.929222e-05 0.000000e+00 3.246714e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1174 + CE_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.419363e-05 ; 0.412390 -2.419363e-05 0.000000e+00 3.714433e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1175 + CE_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.621345e-05 ; 0.398862 -1.621345e-05 0.000000e+00 3.025477e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1176 + CE_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.621345e-05 ; 0.398862 -1.621345e-05 0.000000e+00 3.025477e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1177 + CE_Lyso_147 C_Lyso_149 1 0.000000e+00 7.298599e-06 ; 0.373196 -7.298599e-06 0.000000e+00 3.902647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1178 + CE_Lyso_147 O_Lyso_149 1 0.000000e+00 2.140394e-06 ; 0.336931 -2.140394e-06 0.000000e+00 8.726622e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1179 + CE_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.335237e-05 ; 0.392461 -1.335237e-05 4.293925e-04 5.774907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1181 CE_Lyso_147 CB_Lyso_150 1 0.000000e+00 6.971577e-05 ; 0.450413 -6.971577e-05 1.718667e-02 6.433017e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1182 + CE_Lyso_147 CG1_Lyso_150 1 0.000000e+00 8.756395e-06 ; 0.378902 -8.756395e-06 0.000000e+00 9.871517e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1183 CE_Lyso_147 CG2_Lyso_150 1 0.000000e+00 1.587701e-04 ; 0.482389 -1.587701e-04 1.382577e-02 5.670815e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1184 - CE_Lyso_147 CD_Lyso_150 1 0.000000e+00 1.149108e-05 ; 0.387582 -1.149108e-05 5.001275e-04 1.191167e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1185 - CE_Lyso_147 N_Lyso_151 1 0.000000e+00 4.345153e-06 ; 0.357410 -4.345153e-06 4.380075e-04 4.262875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1188 + CE_Lyso_147 CD_Lyso_150 1 0.000000e+00 9.627929e-06 ; 0.381910 -9.627929e-06 5.001275e-04 1.191167e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1185 CE_Lyso_147 CA_Lyso_151 1 8.914761e-03 1.632962e-04 ; 0.513426 1.216700e-01 2.293751e-02 2.206752e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1189 CE_Lyso_147 CB_Lyso_151 1 4.848333e-03 5.119800e-05 ; 0.468393 1.147815e-01 5.960412e-02 6.547122e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1190 CE_Lyso_147 OG1_Lyso_151 1 9.098529e-04 1.198624e-06 ; 0.331094 1.726631e-01 8.066321e-02 2.908942e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1158 1191 CE_Lyso_147 CG2_Lyso_151 1 0.000000e+00 1.313756e-05 ; 0.391931 -1.313756e-05 1.446469e-02 7.353335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1192 - CE_Lyso_147 NH1_Lyso_154 1 0.000000e+00 4.558870e-06 ; 0.358843 -4.558870e-06 2.994275e-04 1.313200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1214 - CE_Lyso_147 NH2_Lyso_154 1 0.000000e+00 4.558870e-06 ; 0.358843 -4.558870e-06 2.994275e-04 1.313200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1215 - CE_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.885018e-05 ; 0.403902 -1.885018e-05 2.241750e-05 2.238250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1260 - NZ_Lyso_147 C_Lyso_147 1 0.000000e+00 1.732588e-06 ; 0.331048 -1.732588e-06 1.301985e-03 3.484847e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1160 - NZ_Lyso_147 O_Lyso_147 1 0.000000e+00 1.727706e-06 ; 0.330970 -1.727706e-06 1.325500e-03 1.761884e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1161 - NZ_Lyso_147 N_Lyso_148 1 0.000000e+00 1.959766e-06 ; 0.334465 -1.959766e-06 1.374250e-05 1.311936e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1162 - NZ_Lyso_147 CA_Lyso_148 1 0.000000e+00 8.610303e-06 ; 0.378371 -8.610303e-06 1.205277e-03 2.777840e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1163 - NZ_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.316728e-06 ; 0.377279 -8.316728e-06 1.631500e-05 7.323995e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1164 - NZ_Lyso_147 CG_Lyso_148 1 0.000000e+00 6.718284e-06 ; 0.370628 -6.718284e-06 5.000850e-04 9.860975e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1165 - NZ_Lyso_147 CD_Lyso_148 1 0.000000e+00 5.098076e-06 ; 0.362202 -5.098076e-06 4.997625e-04 6.530522e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1166 + NZ_Lyso_147 C_Lyso_147 1 0.000000e+00 1.692345e-06 ; 0.330401 -1.692345e-06 1.301985e-03 3.484847e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1160 + NZ_Lyso_147 O_Lyso_147 1 0.000000e+00 1.717161e-06 ; 0.330802 -1.717161e-06 1.325500e-03 1.761884e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1161 + NZ_Lyso_147 N_Lyso_148 1 0.000000e+00 8.877851e-07 ; 0.313107 -8.877851e-07 1.374250e-05 1.311936e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1162 + NZ_Lyso_147 CA_Lyso_148 1 0.000000e+00 8.254275e-06 ; 0.377042 -8.254275e-06 1.205277e-03 2.777840e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1163 + NZ_Lyso_147 CB_Lyso_148 1 0.000000e+00 3.980642e-06 ; 0.354810 -3.980642e-06 1.631500e-05 7.323995e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1164 + NZ_Lyso_147 CG_Lyso_148 1 0.000000e+00 5.694256e-06 ; 0.365555 -5.694256e-06 5.000850e-04 9.860975e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1165 + NZ_Lyso_147 CD_Lyso_148 1 0.000000e+00 4.073423e-06 ; 0.355492 -4.073423e-06 4.997625e-04 6.530522e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1166 + NZ_Lyso_147 NE_Lyso_148 1 0.000000e+00 1.661332e-06 ; 0.329892 -1.661332e-06 0.000000e+00 2.809860e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1167 + NZ_Lyso_147 CZ_Lyso_148 1 0.000000e+00 2.941024e-06 ; 0.345972 -2.941024e-06 0.000000e+00 3.424345e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1168 + NZ_Lyso_147 NH1_Lyso_148 1 0.000000e+00 1.599742e-06 ; 0.328855 -1.599742e-06 0.000000e+00 2.150775e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1169 + NZ_Lyso_147 NH2_Lyso_148 1 0.000000e+00 1.599742e-06 ; 0.328855 -1.599742e-06 0.000000e+00 2.150775e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1170 + NZ_Lyso_147 C_Lyso_148 1 0.000000e+00 1.418988e-06 ; 0.325585 -1.418988e-06 0.000000e+00 1.518772e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1171 + NZ_Lyso_147 O_Lyso_148 1 0.000000e+00 1.714891e-06 ; 0.330765 -1.714891e-06 0.000000e+00 2.398050e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1172 + NZ_Lyso_147 N_Lyso_149 1 0.000000e+00 1.674461e-06 ; 0.330108 -1.674461e-06 0.000000e+00 2.974617e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1173 + NZ_Lyso_147 CA_Lyso_149 1 0.000000e+00 9.679779e-06 ; 0.382081 -9.679779e-06 0.000000e+00 2.084198e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1174 + NZ_Lyso_147 CB_Lyso_149 1 0.000000e+00 1.046182e-05 ; 0.384563 -1.046182e-05 0.000000e+00 2.295874e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1175 + NZ_Lyso_147 CG1_Lyso_149 1 0.000000e+00 9.565093e-06 ; 0.381702 -9.565093e-06 0.000000e+00 2.277678e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1176 + NZ_Lyso_147 CG2_Lyso_149 1 0.000000e+00 9.565093e-06 ; 0.381702 -9.565093e-06 0.000000e+00 2.277678e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1177 + NZ_Lyso_147 C_Lyso_149 1 0.000000e+00 2.709088e-06 ; 0.343612 -2.709088e-06 0.000000e+00 1.909200e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1178 + NZ_Lyso_147 O_Lyso_149 1 0.000000e+00 9.555531e-07 ; 0.315032 -9.555531e-07 0.000000e+00 4.000007e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1179 + NZ_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.474617e-05 ; 0.395722 -1.474617e-05 0.000000e+00 3.380415e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1181 NZ_Lyso_147 CB_Lyso_150 1 0.000000e+00 1.489939e-05 ; 0.396063 -1.489939e-05 1.893782e-03 4.797790e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1182 + NZ_Lyso_147 CG1_Lyso_150 1 0.000000e+00 4.395321e-06 ; 0.357752 -4.395321e-06 0.000000e+00 8.304757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1183 + NZ_Lyso_147 CD_Lyso_150 1 0.000000e+00 6.692113e-06 ; 0.370507 -6.692113e-06 0.000000e+00 9.377240e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1185 NZ_Lyso_147 CB_Lyso_151 1 0.000000e+00 1.875639e-05 ; 0.403734 -1.875639e-05 1.605385e-02 5.119310e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1190 NZ_Lyso_147 OG1_Lyso_151 1 1.450835e-04 4.482767e-08 ; 0.260009 1.173896e-01 2.536161e-02 2.649445e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1159 1191 NZ_Lyso_147 CG2_Lyso_151 1 0.000000e+00 5.132466e-06 ; 0.362405 -5.132466e-06 3.119147e-03 5.492520e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1192 - NZ_Lyso_147 CD_Lyso_154 1 0.000000e+00 8.952882e-06 ; 0.379604 -8.952882e-06 9.592500e-05 2.505250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1211 - NZ_Lyso_147 NH1_Lyso_154 1 0.000000e+00 1.587289e-06 ; 0.328641 -1.587289e-06 1.018915e-03 2.070075e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1214 - NZ_Lyso_147 NH2_Lyso_154 1 0.000000e+00 1.587289e-06 ; 0.328641 -1.587289e-06 1.018915e-03 2.070075e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1215 C_Lyso_147 CG_Lyso_148 1 0.000000e+00 3.465945e-05 ; 0.424931 -3.465945e-05 9.999706e-01 9.996033e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1160 1165 C_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.216769e-04 ; 0.471810 -1.216769e-04 8.383467e-03 4.209052e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1160 1166 + C_Lyso_147 NE_Lyso_148 1 0.000000e+00 8.370171e-07 ; 0.311574 -8.370171e-07 0.000000e+00 2.157728e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1167 + C_Lyso_147 CZ_Lyso_148 1 0.000000e+00 3.124374e-06 ; 0.347720 -3.124374e-06 0.000000e+00 5.414550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1160 1168 + C_Lyso_147 NH1_Lyso_148 1 0.000000e+00 7.068286e-07 ; 0.307215 -7.068286e-07 0.000000e+00 7.649792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1169 + C_Lyso_147 NH2_Lyso_148 1 0.000000e+00 7.068286e-07 ; 0.307215 -7.068286e-07 0.000000e+00 7.649792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1170 C_Lyso_147 O_Lyso_148 1 0.000000e+00 4.499526e-06 ; 0.358452 -4.499526e-06 9.999763e-01 9.066935e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1160 1172 C_Lyso_147 N_Lyso_149 1 0.000000e+00 9.734884e-07 ; 0.315520 -9.734884e-07 1.000000e+00 9.385376e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1173 C_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.555231e-06 ; 0.358819 -4.555231e-06 1.000000e+00 7.312713e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1174 C_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.131153e-05 ; 0.408054 -2.131153e-05 9.094205e-01 2.563071e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1175 - C_Lyso_147 CG1_Lyso_149 1 0.000000e+00 8.489128e-06 ; 0.377925 -8.489128e-06 5.690000e-06 1.600601e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1176 - C_Lyso_147 CG2_Lyso_149 1 0.000000e+00 8.489128e-06 ; 0.377925 -8.489128e-06 5.690000e-06 1.600601e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1177 + C_Lyso_147 CG1_Lyso_149 1 0.000000e+00 4.010037e-06 ; 0.355028 -4.010037e-06 0.000000e+00 1.089748e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1176 + C_Lyso_147 CG2_Lyso_149 1 0.000000e+00 4.010037e-06 ; 0.355028 -4.010037e-06 0.000000e+00 1.089748e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1177 C_Lyso_147 C_Lyso_149 1 3.724925e-03 1.794218e-05 ; 0.410954 1.933303e-01 9.779615e-01 2.369552e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1160 1178 + C_Lyso_147 O_Lyso_149 1 0.000000e+00 4.786232e-07 ; 0.297394 -4.786232e-07 0.000000e+00 2.084831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1160 1179 C_Lyso_147 N_Lyso_150 1 2.470077e-03 4.486236e-06 ; 0.349297 3.400000e-01 1.000000e+00 1.354425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1180 C_Lyso_147 CA_Lyso_150 1 5.741168e-03 2.638546e-05 ; 0.407750 3.123028e-01 1.000000e+00 2.455242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1181 C_Lyso_147 CB_Lyso_150 1 4.519499e-03 1.613779e-05 ; 0.390954 3.164292e-01 9.999798e-01 2.267782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1182 @@ -57088,11 +65791,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1161 O_Lyso_147 CB_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999899e-01 9.999522e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1164 O_Lyso_147 CG_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.357885e-01 6.479000e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1165 + O_Lyso_147 CD_Lyso_148 1 0.000000e+00 3.440226e-06 ; 0.350522 -3.440226e-06 0.000000e+00 1.600160e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1166 + O_Lyso_147 NE_Lyso_148 1 0.000000e+00 1.898009e-06 ; 0.333573 -1.898009e-06 0.000000e+00 2.113437e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1167 + O_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.845288e-07 ; 0.309897 -7.845288e-07 0.000000e+00 9.406220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1168 + O_Lyso_147 NH1_Lyso_148 1 0.000000e+00 5.371572e-07 ; 0.300268 -5.371572e-07 0.000000e+00 3.143275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1169 + O_Lyso_147 NH2_Lyso_148 1 0.000000e+00 5.371572e-07 ; 0.300268 -5.371572e-07 0.000000e+00 3.143275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1170 O_Lyso_147 C_Lyso_148 1 0.000000e+00 4.394560e-07 ; 0.295286 -4.394560e-07 1.000000e+00 9.785120e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1171 O_Lyso_147 O_Lyso_148 1 0.000000e+00 2.183164e-06 ; 0.337487 -2.183164e-06 9.999736e-01 8.623588e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1161 1172 O_Lyso_147 N_Lyso_149 1 0.000000e+00 1.785662e-06 ; 0.331882 -1.785662e-06 9.995380e-01 5.856931e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1173 O_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.756655e-06 ; 0.360115 -4.756655e-06 9.974579e-01 4.376003e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1174 O_Lyso_147 CB_Lyso_149 1 0.000000e+00 6.014164e-05 ; 0.444902 -6.014164e-05 2.971465e-02 2.497425e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1175 + O_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.873112e-06 ; 0.345300 -2.873112e-06 0.000000e+00 1.340432e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1176 + O_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.873112e-06 ; 0.345300 -2.873112e-06 0.000000e+00 1.340432e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1177 O_Lyso_147 C_Lyso_149 1 2.010349e-03 4.537696e-06 ; 0.362182 2.226626e-01 9.208234e-01 1.268794e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1178 O_Lyso_147 O_Lyso_149 1 2.897481e-03 1.827106e-05 ; 0.429824 1.148728e-01 4.398709e-01 4.823211e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1161 1179 O_Lyso_147 N_Lyso_150 1 8.140334e-04 5.118582e-07 ; 0.292697 3.236494e-01 9.978952e-01 1.969500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1180 @@ -57108,9 +65818,7 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 CB_Lyso_151 1 9.992612e-04 7.342093e-07 ; 0.300393 3.399994e-01 9.999889e-01 8.948500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1190 O_Lyso_147 OG1_Lyso_151 1 3.102160e-04 7.076029e-08 ; 0.247184 3.400000e-01 1.000000e+00 7.209000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1161 1191 O_Lyso_147 CG2_Lyso_151 1 1.319837e-03 1.659705e-06 ; 0.328538 2.623915e-01 2.246093e-01 1.096275e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1192 - O_Lyso_147 C_Lyso_151 1 0.000000e+00 8.600770e-07 ; 0.312280 -8.600770e-07 1.108615e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1193 O_Lyso_147 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1194 - O_Lyso_147 N_Lyso_152 1 0.000000e+00 8.601024e-07 ; 0.312281 -8.601024e-07 8.090000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1195 O_Lyso_147 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1201 O_Lyso_147 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1206 O_Lyso_147 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1217 @@ -57128,20 +65836,23 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1161 1284 N_Lyso_148 CD_Lyso_148 1 0.000000e+00 3.741069e-05 ; 0.427645 -3.741069e-05 9.945436e-01 9.452839e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1162 1166 N_Lyso_148 NE_Lyso_148 1 0.000000e+00 5.660126e-07 ; 0.301580 -5.660126e-07 3.855252e-03 6.771261e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1167 + N_Lyso_148 CZ_Lyso_148 1 0.000000e+00 5.904731e-07 ; 0.302645 -5.904731e-07 0.000000e+00 6.080530e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1162 1168 + N_Lyso_148 NH1_Lyso_148 1 0.000000e+00 3.557325e-07 ; 0.290131 -3.557325e-07 0.000000e+00 5.807180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1169 + N_Lyso_148 NH2_Lyso_148 1 0.000000e+00 3.557325e-07 ; 0.290131 -3.557325e-07 0.000000e+00 5.807180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1170 N_Lyso_148 CA_Lyso_149 1 0.000000e+00 4.323830e-06 ; 0.357264 -4.323830e-06 9.999882e-01 9.999073e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1174 N_Lyso_148 CB_Lyso_149 1 0.000000e+00 1.065571e-05 ; 0.385152 -1.065571e-05 9.777866e-01 3.044093e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1175 - N_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.562751e-06 ; 0.351546 -3.562751e-06 6.765250e-05 1.416525e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1176 - N_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.562751e-06 ; 0.351546 -3.562751e-06 6.765250e-05 1.416525e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1177 + N_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.917460e-06 ; 0.333857 -1.917460e-06 0.000000e+00 7.211363e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1176 + N_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.917460e-06 ; 0.333857 -1.917460e-06 0.000000e+00 7.211363e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1177 N_Lyso_148 C_Lyso_149 1 2.190496e-03 1.107839e-05 ; 0.414307 1.082800e-01 3.189417e-01 3.970255e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1162 1178 + N_Lyso_148 O_Lyso_149 1 0.000000e+00 2.194139e-07 ; 0.278680 -2.194139e-07 0.000000e+00 1.709792e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1162 1179 N_Lyso_148 N_Lyso_150 1 4.059150e-03 1.378063e-05 ; 0.387679 2.989106e-01 5.772303e-01 1.833842e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1180 N_Lyso_148 CA_Lyso_150 1 1.314090e-02 1.406140e-04 ; 0.469426 3.070164e-01 5.300987e-01 7.906125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1181 N_Lyso_148 CB_Lyso_150 1 1.189639e-02 1.268037e-04 ; 0.469122 2.790222e-01 3.093213e-01 8.643650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1182 - N_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.501474e-06 ; 0.351038 -3.501474e-06 2.359700e-04 8.096325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1184 + N_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.683512e-06 ; 0.352524 -3.683512e-06 0.000000e+00 1.460067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1162 1183 N_Lyso_148 N_Lyso_151 1 1.838946e-03 7.307206e-06 ; 0.397982 1.156982e-01 1.335107e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1188 N_Lyso_148 CA_Lyso_151 1 1.063525e-02 1.234142e-04 ; 0.475813 2.291237e-01 1.184158e-01 3.107500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1189 N_Lyso_148 CB_Lyso_151 1 1.037132e-02 7.978742e-05 ; 0.444307 3.370341e-01 9.445269e-01 8.854000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1190 N_Lyso_148 OG1_Lyso_151 1 2.192244e-03 5.279499e-06 ; 0.366115 2.275752e-01 1.149394e-01 5.596500e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1162 1191 - N_Lyso_148 CG2_Lyso_151 1 0.000000e+00 2.904371e-06 ; 0.345611 -2.904371e-06 9.803700e-04 1.293275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1192 N_Lyso_148 CB_Lyso_160 1 6.127132e-03 3.443517e-05 ; 0.421655 2.725538e-01 2.731204e-01 2.094000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1260 CA_Lyso_148 NE_Lyso_148 1 0.000000e+00 1.671683e-05 ; 0.399880 -1.671683e-05 9.999458e-01 9.995617e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1167 CA_Lyso_148 CZ_Lyso_148 1 0.000000e+00 2.861220e-05 ; 0.418195 -2.861220e-05 6.578777e-01 5.298646e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1168 @@ -57155,8 +65866,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 N_Lyso_150 1 0.000000e+00 3.548964e-06 ; 0.351432 -3.548964e-06 1.000000e+00 4.776681e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1180 CA_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.176344e-05 ; 0.408768 -2.176344e-05 1.000000e+00 4.566272e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1181 CA_Lyso_148 CB_Lyso_150 1 8.540422e-03 1.996178e-04 ; 0.534712 9.134809e-02 9.680293e-01 1.669149e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1182 + CA_Lyso_148 CG1_Lyso_150 1 0.000000e+00 2.711537e-05 ; 0.416327 -2.711537e-05 0.000000e+00 1.597147e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1163 1183 CA_Lyso_148 CG2_Lyso_150 1 0.000000e+00 2.504384e-04 ; 0.501062 -2.504384e-04 9.196805e-03 7.289183e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1184 + CA_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.594731e-05 ; 0.398313 -1.594731e-05 0.000000e+00 5.448774e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1185 CA_Lyso_148 C_Lyso_150 1 1.043209e-02 1.373030e-04 ; 0.485905 1.981540e-01 7.427515e-01 1.640121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1186 + CA_Lyso_148 O_Lyso_150 1 0.000000e+00 2.352807e-06 ; 0.339598 -2.352807e-06 0.000000e+00 2.295925e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1163 1187 CA_Lyso_148 N_Lyso_151 1 6.337409e-03 2.953161e-05 ; 0.408692 3.399980e-01 9.999624e-01 1.232885e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1188 CA_Lyso_148 CA_Lyso_151 1 1.010128e-02 9.198469e-05 ; 0.456972 2.773178e-01 9.999860e-01 4.813457e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1189 CA_Lyso_148 CB_Lyso_151 1 4.563628e-03 1.880134e-05 ; 0.400387 2.769311e-01 1.000000e+00 4.849475e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1190 @@ -57168,13 +65882,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 CB_Lyso_152 1 2.628194e-02 5.080620e-04 ; 0.518056 3.398897e-01 9.978799e-01 2.762825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1197 CA_Lyso_148 OG1_Lyso_152 1 9.103528e-03 6.140249e-05 ; 0.434673 3.374220e-01 9.516036e-01 1.095025e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1163 1198 CA_Lyso_148 CG2_Lyso_152 1 9.268120e-03 1.462383e-04 ; 0.500816 1.468460e-01 2.431184e-02 6.276325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1199 - CA_Lyso_148 N_Lyso_160 1 0.000000e+00 8.909695e-06 ; 0.379451 -8.909695e-06 4.549725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1258 CA_Lyso_148 CA_Lyso_160 1 1.327367e-02 1.300362e-04 ; 0.462572 3.387329e-01 9.759133e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1259 CA_Lyso_148 CB_Lyso_160 1 2.007070e-03 2.967316e-06 ; 0.337521 3.393917e-01 9.883631e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1260 CA_Lyso_148 C_Lyso_160 1 1.383877e-02 1.502855e-04 ; 0.470583 3.185796e-01 6.622022e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1261 CA_Lyso_148 O_Lyso_160 1 6.830640e-03 4.022568e-05 ; 0.424952 2.899742e-01 3.818878e-01 7.915000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1163 1262 CA_Lyso_148 CA_Lyso_161 1 2.344519e-02 7.123601e-04 ; 0.558609 1.929069e-01 5.898576e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1264 - CA_Lyso_148 CB_Lyso_161 1 0.000000e+00 4.435816e-05 ; 0.433758 -4.435816e-05 1.092050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1163 1265 CA_Lyso_148 CG_Lyso_161 1 7.912539e-03 1.191762e-04 ; 0.496950 1.313355e-01 1.803834e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1266 CA_Lyso_148 CD1_Lyso_161 1 1.228098e-02 1.148441e-04 ; 0.459000 3.283201e-01 7.987141e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1267 CA_Lyso_148 CD2_Lyso_161 1 1.228098e-02 1.148441e-04 ; 0.459000 3.283201e-01 7.987141e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1268 @@ -57182,12 +65894,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 CE2_Lyso_161 1 5.517475e-03 2.255557e-05 ; 0.399870 3.374169e-01 9.515097e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1270 CA_Lyso_148 CZ_Lyso_161 1 8.289386e-03 5.111871e-05 ; 0.428229 3.360507e-01 9.268217e-01 3.871500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1271 CA_Lyso_148 OH_Lyso_161 1 5.523620e-03 2.322360e-05 ; 0.401745 3.284416e-01 8.005834e-01 5.131250e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1163 1272 - CA_Lyso_148 C_Lyso_161 1 0.000000e+00 1.692617e-05 ; 0.400295 -1.692617e-05 2.066325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1273 - CA_Lyso_148 N_Lyso_162 1 0.000000e+00 8.862406e-06 ; 0.379282 -8.862406e-06 4.739400e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1275 - CA_Lyso_148 CA_Lyso_162 1 0.000000e+00 7.616671e-05 ; 0.453747 -7.616671e-05 4.997125e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1276 - CA_Lyso_148 C_Lyso_162 1 0.000000e+00 1.516323e-05 ; 0.396643 -1.516323e-05 5.000225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1282 - CA_Lyso_148 O1_Lyso_162 1 0.000000e+00 3.907050e-06 ; 0.354259 -3.907050e-06 4.991025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1163 1283 - CA_Lyso_148 O2_Lyso_162 1 0.000000e+00 3.907050e-06 ; 0.354259 -3.907050e-06 4.991025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1163 1284 CB_Lyso_148 CZ_Lyso_148 1 0.000000e+00 7.524273e-06 ; 0.374144 -7.524273e-06 1.000000e+00 9.994817e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1168 CB_Lyso_148 NH1_Lyso_148 1 0.000000e+00 5.735570e-06 ; 0.365776 -5.735570e-06 6.173163e-01 3.575287e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1169 CB_Lyso_148 NH2_Lyso_148 1 0.000000e+00 5.735570e-06 ; 0.365776 -5.735570e-06 6.173163e-01 3.575287e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1170 @@ -57196,13 +65902,21 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_148 CG1_Lyso_149 1 2.800365e-03 2.581048e-05 ; 0.457893 7.595795e-02 8.307600e-01 1.926181e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1176 CB_Lyso_148 CG2_Lyso_149 1 2.800365e-03 2.581048e-05 ; 0.457893 7.595795e-02 8.307600e-01 1.926181e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1177 CB_Lyso_148 C_Lyso_149 1 0.000000e+00 8.200309e-05 ; 0.456547 -8.200309e-05 5.298379e-02 6.877821e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1178 + CB_Lyso_148 O_Lyso_149 1 0.000000e+00 1.995503e-06 ; 0.334969 -1.995503e-06 0.000000e+00 3.102144e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1164 1179 + CB_Lyso_148 N_Lyso_150 1 0.000000e+00 2.906417e-06 ; 0.345631 -2.906417e-06 0.000000e+00 8.181679e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1180 + CB_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.542507e-05 ; 0.414100 -2.542507e-05 0.000000e+00 1.316689e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1181 + CB_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.547561e-05 ; 0.414168 -2.547561e-05 0.000000e+00 9.111182e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1182 + CB_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.581776e-05 ; 0.398042 -1.581776e-05 0.000000e+00 9.762766e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1164 1183 + CB_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.153632e-05 ; 0.387709 -1.153632e-05 0.000000e+00 5.364316e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1184 + CB_Lyso_148 CD_Lyso_150 1 0.000000e+00 9.393521e-06 ; 0.381126 -9.393521e-06 0.000000e+00 5.481181e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1185 + CB_Lyso_148 C_Lyso_150 1 0.000000e+00 3.286464e-06 ; 0.349189 -3.286464e-06 0.000000e+00 1.861257e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1186 + CB_Lyso_148 O_Lyso_150 1 0.000000e+00 2.389736e-06 ; 0.340039 -2.389736e-06 0.000000e+00 2.883305e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1164 1187 CB_Lyso_148 CA_Lyso_151 1 1.046860e-02 2.438625e-04 ; 0.534412 1.123498e-01 6.531419e-02 7.518020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1189 CB_Lyso_148 CB_Lyso_151 1 1.637991e-02 2.631638e-04 ; 0.502326 2.548808e-01 8.006024e-01 5.934515e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1190 CB_Lyso_148 OG1_Lyso_151 1 2.099455e-03 8.093843e-06 ; 0.395981 1.361440e-01 3.654858e-02 2.661455e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1191 - CB_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.431742e-05 ; 0.394750 -1.431742e-05 9.614500e-04 4.709327e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1192 + CB_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.360506e-05 ; 0.393075 -1.360506e-05 9.614500e-04 4.709327e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1192 CB_Lyso_148 CB_Lyso_152 1 2.035941e-02 4.755763e-04 ; 0.534658 2.178964e-01 9.540778e-02 1.093687e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1197 CB_Lyso_148 OG1_Lyso_152 1 5.567666e-03 3.774919e-05 ; 0.435050 2.052952e-01 7.486445e-02 5.289025e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1198 - CB_Lyso_148 N_Lyso_160 1 0.000000e+00 4.826538e-06 ; 0.360553 -4.826538e-06 1.859525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1258 CB_Lyso_148 CA_Lyso_160 1 1.011645e-02 7.573076e-05 ; 0.442290 3.378502e-01 9.594758e-01 4.927500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1259 CB_Lyso_148 CB_Lyso_160 1 2.234455e-03 3.684248e-06 ; 0.343713 3.387931e-01 9.770443e-01 2.501000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1260 CB_Lyso_148 C_Lyso_160 1 5.539008e-03 2.342683e-05 ; 0.402143 3.274088e-01 7.848306e-01 2.499750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1261 @@ -57217,28 +65931,31 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_148 CE2_Lyso_161 1 1.669661e-03 2.057807e-06 ; 0.327438 3.386819e-01 9.749543e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1270 CB_Lyso_148 CZ_Lyso_161 1 1.691687e-03 2.107519e-06 ; 0.328026 3.394756e-01 9.899608e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1271 CB_Lyso_148 OH_Lyso_161 1 1.210183e-03 1.085085e-06 ; 0.310529 3.374257e-01 9.516701e-01 4.079250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1272 - CB_Lyso_148 C_Lyso_161 1 0.000000e+00 6.682637e-06 ; 0.370464 -6.682637e-06 1.005115e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1273 - CB_Lyso_148 N_Lyso_162 1 0.000000e+00 4.270795e-06 ; 0.356897 -4.270795e-06 4.999825e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1275 - CB_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.680162e-05 ; 0.427060 -3.680162e-05 5.165825e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1276 - CB_Lyso_148 C_Lyso_162 1 0.000000e+00 7.360481e-06 ; 0.373458 -7.360481e-06 4.990450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1282 - CB_Lyso_148 O1_Lyso_162 1 0.000000e+00 1.788220e-06 ; 0.331921 -1.788220e-06 7.690975e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1164 1283 - CB_Lyso_148 O2_Lyso_162 1 0.000000e+00 1.788220e-06 ; 0.331921 -1.788220e-06 7.690975e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1164 1284 CG_Lyso_148 NH1_Lyso_148 1 0.000000e+00 2.838497e-06 ; 0.344951 -2.838497e-06 1.000000e+00 9.968272e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1169 CG_Lyso_148 NH2_Lyso_148 1 0.000000e+00 2.838497e-06 ; 0.344951 -2.838497e-06 1.000000e+00 9.968272e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1170 CG_Lyso_148 O_Lyso_148 1 0.000000e+00 8.947373e-06 ; 0.379584 -8.947373e-06 9.919448e-01 9.673798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1172 CG_Lyso_148 N_Lyso_149 1 0.000000e+00 6.373455e-06 ; 0.369004 -6.373455e-06 9.999920e-01 9.916921e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1173 CG_Lyso_148 CA_Lyso_149 1 0.000000e+00 6.009261e-05 ; 0.444872 -6.009261e-05 7.688686e-01 8.133571e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1174 CG_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.364587e-05 ; 0.423881 -3.364587e-05 2.425596e-01 2.780069e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1175 - CG_Lyso_148 CG1_Lyso_149 1 0.000000e+00 2.867161e-05 ; 0.418268 -2.867161e-05 2.269284e-01 9.134939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1176 - CG_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.867161e-05 ; 0.418268 -2.867161e-05 2.269284e-01 9.134939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1177 - CG_Lyso_148 CA_Lyso_151 1 0.000000e+00 5.297114e-05 ; 0.440220 -5.297114e-05 6.813000e-05 5.284150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1189 + CG_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.081044e-05 ; 0.385615 -1.081044e-05 0.000000e+00 4.038802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1176 + CG_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.081044e-05 ; 0.385615 -1.081044e-05 0.000000e+00 4.038802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1177 + CG_Lyso_148 C_Lyso_149 1 0.000000e+00 6.611866e-06 ; 0.370135 -6.611866e-06 0.000000e+00 3.029219e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1178 + CG_Lyso_148 O_Lyso_149 1 0.000000e+00 3.443007e-06 ; 0.350546 -3.443007e-06 0.000000e+00 2.288872e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1179 + CG_Lyso_148 N_Lyso_150 1 0.000000e+00 2.776869e-06 ; 0.344321 -2.776869e-06 0.000000e+00 4.956381e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1180 + CG_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.605602e-05 ; 0.414947 -2.605602e-05 0.000000e+00 1.338602e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1181 + CG_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.802036e-05 ; 0.417468 -2.802036e-05 0.000000e+00 7.646313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1182 + CG_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.726480e-05 ; 0.400956 -1.726480e-05 0.000000e+00 7.443972e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1165 1183 + CG_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.359614e-05 ; 0.393053 -1.359614e-05 0.000000e+00 4.637381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1184 + CG_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.108482e-05 ; 0.386421 -1.108482e-05 0.000000e+00 5.054410e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1185 + CG_Lyso_148 C_Lyso_150 1 0.000000e+00 2.815491e-06 ; 0.344717 -2.815491e-06 0.000000e+00 9.737875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1186 + CG_Lyso_148 O_Lyso_150 1 0.000000e+00 2.473099e-06 ; 0.341012 -2.473099e-06 0.000000e+00 1.575960e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1187 + CG_Lyso_148 CA_Lyso_151 1 0.000000e+00 3.813240e-05 ; 0.428326 -3.813240e-05 6.813000e-05 5.284150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1189 CG_Lyso_148 CB_Lyso_151 1 1.435412e-02 3.074295e-04 ; 0.526981 1.675512e-01 1.194990e-01 4.754922e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1190 CG_Lyso_148 OG1_Lyso_151 1 1.700439e-03 8.643861e-06 ; 0.414659 8.362854e-02 1.141417e-02 2.283300e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1191 - CG_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.787208e-05 ; 0.402113 -1.787208e-05 1.453025e-04 5.358785e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1192 - CG_Lyso_148 CA_Lyso_152 1 0.000000e+00 3.443410e-05 ; 0.424700 -3.443410e-05 8.406000e-04 1.965700e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1196 + CG_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.383254e-05 ; 0.393618 -1.383254e-05 1.453025e-04 5.358785e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1192 CG_Lyso_148 CB_Lyso_152 1 1.130361e-02 1.955304e-04 ; 0.508549 1.633655e-01 3.546524e-02 1.529545e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1197 CG_Lyso_148 OG1_Lyso_152 1 2.568398e-03 9.635154e-06 ; 0.394184 1.711614e-01 3.881687e-02 7.449575e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1198 - CG_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.420539e-05 ; 0.394492 -1.420539e-05 4.999900e-04 2.298067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1199 + CG_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.234175e-05 ; 0.389895 -1.234175e-05 4.999900e-04 2.298067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1199 CG_Lyso_148 CA_Lyso_160 1 9.183466e-03 6.278585e-05 ; 0.435655 3.358084e-01 9.225088e-01 6.675500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1259 CG_Lyso_148 CB_Lyso_160 1 3.074972e-03 6.998088e-06 ; 0.362680 3.377870e-01 9.583103e-01 9.229000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1260 CG_Lyso_148 C_Lyso_160 1 4.963272e-03 1.856437e-05 ; 0.393990 3.317385e-01 8.530189e-01 3.092500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1261 @@ -57253,26 +65970,29 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_148 CE2_Lyso_161 1 1.881048e-03 2.609371e-06 ; 0.333956 3.390033e-01 9.810039e-01 7.694750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1270 CG_Lyso_148 CZ_Lyso_161 1 2.137227e-03 3.359471e-06 ; 0.340986 3.399149e-01 9.983645e-01 5.484500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1271 CG_Lyso_148 OH_Lyso_161 1 1.716454e-03 2.185424e-06 ; 0.329218 3.370301e-01 9.444535e-01 6.170000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1272 - CG_Lyso_148 C_Lyso_161 1 0.000000e+00 6.897263e-06 ; 0.371441 -6.897263e-06 8.052600e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1273 - CG_Lyso_148 N_Lyso_162 1 0.000000e+00 4.591613e-06 ; 0.359057 -4.591613e-06 2.824775e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1275 - CG_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.696742e-05 ; 0.427220 -3.696742e-05 4.992650e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1276 - CG_Lyso_148 C_Lyso_162 1 0.000000e+00 7.358843e-06 ; 0.373451 -7.358843e-06 4.998900e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1282 - CG_Lyso_148 O1_Lyso_162 1 0.000000e+00 3.437513e-06 ; 0.350499 -3.437513e-06 1.032500e-06 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1165 1283 - CG_Lyso_148 O2_Lyso_162 1 0.000000e+00 3.437513e-06 ; 0.350499 -3.437513e-06 1.032500e-06 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1165 1284 CD_Lyso_148 C_Lyso_148 1 0.000000e+00 1.219826e-05 ; 0.389516 -1.219826e-05 9.987120e-01 9.942643e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1171 CD_Lyso_148 O_Lyso_148 1 0.000000e+00 1.245838e-06 ; 0.322074 -1.245838e-06 2.707945e-02 2.771015e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1172 CD_Lyso_148 N_Lyso_149 1 0.000000e+00 4.499503e-05 ; 0.434274 -4.499503e-05 1.781859e-01 3.310031e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1173 CD_Lyso_148 CA_Lyso_149 1 0.000000e+00 2.062146e-04 ; 0.493015 -2.062146e-04 9.029553e-02 2.793571e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1174 - CD_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.688472e-05 ; 0.416031 -2.688472e-05 4.127900e-04 5.339380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1175 - CD_Lyso_148 CG1_Lyso_149 1 0.000000e+00 8.639580e-05 ; 0.458537 -8.639580e-05 1.644990e-02 3.526159e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1176 - CD_Lyso_148 CG2_Lyso_149 1 0.000000e+00 8.639580e-05 ; 0.458537 -8.639580e-05 1.644990e-02 3.526159e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1177 + CD_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.080609e-05 ; 0.407239 -2.080609e-05 4.127900e-04 5.339380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1175 + CD_Lyso_148 CG1_Lyso_149 1 0.000000e+00 6.616556e-06 ; 0.370157 -6.616556e-06 0.000000e+00 1.554952e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1176 + CD_Lyso_148 CG2_Lyso_149 1 0.000000e+00 6.616556e-06 ; 0.370157 -6.616556e-06 0.000000e+00 1.554952e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1177 + CD_Lyso_148 C_Lyso_149 1 0.000000e+00 4.130917e-06 ; 0.355908 -4.130917e-06 0.000000e+00 5.311392e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1178 + CD_Lyso_148 O_Lyso_149 1 0.000000e+00 2.024737e-06 ; 0.335375 -2.024737e-06 0.000000e+00 7.597368e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1179 + CD_Lyso_148 N_Lyso_150 1 0.000000e+00 1.141562e-06 ; 0.319736 -1.141562e-06 0.000000e+00 5.780975e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1180 + CD_Lyso_148 CA_Lyso_150 1 0.000000e+00 1.914163e-05 ; 0.404419 -1.914163e-05 0.000000e+00 3.871089e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1181 + CD_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.392264e-05 ; 0.412003 -2.392264e-05 0.000000e+00 4.390671e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1182 + CD_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.369016e-05 ; 0.393279 -1.369016e-05 0.000000e+00 4.874357e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1166 1183 + CD_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.421313e-05 ; 0.394510 -1.421313e-05 0.000000e+00 3.233818e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1184 + CD_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.112658e-05 ; 0.386542 -1.112658e-05 0.000000e+00 4.430239e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1185 + CD_Lyso_148 C_Lyso_150 1 0.000000e+00 7.496167e-06 ; 0.374027 -7.496167e-06 0.000000e+00 4.786155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1186 + CD_Lyso_148 O_Lyso_150 1 0.000000e+00 1.618994e-06 ; 0.329183 -1.618994e-06 0.000000e+00 1.192076e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1187 CD_Lyso_148 CB_Lyso_151 1 0.000000e+00 9.420425e-05 ; 0.461855 -9.420425e-05 1.397050e-02 5.525157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1190 CD_Lyso_148 CG2_Lyso_151 1 0.000000e+00 4.829771e-05 ; 0.436845 -4.829771e-05 5.574955e-03 6.630537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1192 - CD_Lyso_148 N_Lyso_152 1 0.000000e+00 5.033466e-06 ; 0.361817 -5.033466e-06 1.286650e-04 3.000725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1195 CD_Lyso_148 CA_Lyso_152 1 6.683782e-03 1.378959e-04 ; 0.523707 8.099030e-02 7.845217e-03 1.651092e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1196 CD_Lyso_148 CB_Lyso_152 1 0.000000e+00 2.140668e-04 ; 0.494553 -2.140668e-04 1.337852e-02 4.373330e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1197 CD_Lyso_148 OG1_Lyso_152 1 6.462981e-04 1.069822e-06 ; 0.343938 9.761000e-02 1.364756e-02 2.086080e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1166 1198 - CD_Lyso_148 CG2_Lyso_152 1 0.000000e+00 2.221908e-05 ; 0.409475 -2.221908e-05 1.224500e-05 5.332657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1199 + CD_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.382393e-05 ; 0.393598 -1.382393e-05 1.224500e-05 5.332657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1199 CD_Lyso_148 CA_Lyso_160 1 1.330948e-02 1.319757e-04 ; 0.463506 3.355587e-01 9.180869e-01 7.497500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1259 CD_Lyso_148 CB_Lyso_160 1 5.079190e-03 1.940649e-05 ; 0.395390 3.323395e-01 8.629416e-01 7.122000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1260 CD_Lyso_148 C_Lyso_160 1 4.477670e-03 1.490606e-05 ; 0.386413 3.362647e-01 9.306452e-01 2.499750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1261 @@ -57288,12 +66008,23 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_148 CZ_Lyso_161 1 1.529746e-03 1.720809e-06 ; 0.322492 3.399741e-01 9.995021e-01 7.419000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1271 CD_Lyso_148 OH_Lyso_161 1 2.078709e-03 3.185934e-06 ; 0.339553 3.390711e-01 9.822845e-01 1.207400e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1166 1272 CD_Lyso_148 C_Lyso_161 1 3.861945e-03 2.620133e-05 ; 0.435097 1.423079e-01 2.227883e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1273 - CD_Lyso_148 C_Lyso_162 1 0.000000e+00 7.360331e-06 ; 0.373458 -7.360331e-06 4.991225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1282 - CD_Lyso_148 O1_Lyso_162 1 0.000000e+00 1.895560e-06 ; 0.333538 -1.895560e-06 5.001025e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1166 1283 - CD_Lyso_148 O2_Lyso_162 1 0.000000e+00 1.895560e-06 ; 0.333538 -1.895560e-06 5.001025e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1166 1284 NE_Lyso_148 C_Lyso_148 1 0.000000e+00 1.287853e-05 ; 0.391281 -1.287853e-05 8.997232e-03 8.650610e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1171 - NE_Lyso_148 O_Lyso_148 1 0.000000e+00 9.878405e-07 ; 0.315906 -9.878405e-07 1.050400e-04 1.843052e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1172 - NE_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.573528e-06 ; 0.351634 -3.573528e-06 4.997300e-04 3.623662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1192 + NE_Lyso_148 O_Lyso_148 1 0.000000e+00 7.957425e-07 ; 0.310264 -7.957425e-07 1.050400e-04 1.843052e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1172 + NE_Lyso_148 N_Lyso_149 1 0.000000e+00 4.544015e-07 ; 0.296110 -4.544015e-07 0.000000e+00 1.546374e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1167 1173 + NE_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.217945e-06 ; 0.348577 -3.217945e-06 0.000000e+00 1.345839e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1174 + NE_Lyso_148 CB_Lyso_149 1 0.000000e+00 8.917079e-06 ; 0.379477 -8.917079e-06 0.000000e+00 4.592440e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1175 + NE_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.852736e-06 ; 0.332903 -1.852736e-06 0.000000e+00 7.830547e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1176 + NE_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.852736e-06 ; 0.332903 -1.852736e-06 0.000000e+00 7.830547e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1177 + NE_Lyso_148 C_Lyso_149 1 0.000000e+00 1.768180e-06 ; 0.331610 -1.768180e-06 0.000000e+00 4.451757e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1178 + NE_Lyso_148 O_Lyso_149 1 0.000000e+00 5.254190e-07 ; 0.299715 -5.254190e-07 0.000000e+00 1.881352e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1179 + NE_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.742978e-06 ; 0.343968 -2.742978e-06 0.000000e+00 7.820555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1181 + NE_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.944250e-06 ; 0.361278 -4.944250e-06 0.000000e+00 1.153279e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1182 + NE_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.878920e-06 ; 0.354046 -3.878920e-06 0.000000e+00 1.539621e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1167 1183 + NE_Lyso_148 CG2_Lyso_150 1 0.000000e+00 4.517089e-06 ; 0.358568 -4.517089e-06 0.000000e+00 1.300408e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1184 + NE_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.020637e-06 ; 0.346743 -3.020637e-06 0.000000e+00 1.828304e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1185 + NE_Lyso_148 O_Lyso_150 1 0.000000e+00 5.508954e-07 ; 0.300900 -5.508954e-07 0.000000e+00 3.790677e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1187 + NE_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.129568e-06 ; 0.347769 -3.129568e-06 4.997300e-04 3.623662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1192 + NE_Lyso_148 CG2_Lyso_152 1 0.000000e+00 2.890311e-06 ; 0.345471 -2.890311e-06 0.000000e+00 2.047877e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1199 NE_Lyso_148 CA_Lyso_160 1 2.898651e-03 1.668372e-05 ; 0.423334 1.259038e-01 1.624816e-02 2.500000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1259 NE_Lyso_148 CB_Lyso_160 1 5.960724e-04 6.964701e-07 ; 0.324539 1.275368e-01 1.676684e-02 3.069500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1260 NE_Lyso_148 C_Lyso_160 1 9.754963e-04 1.967474e-06 ; 0.355452 1.209156e-01 1.476107e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1261 @@ -57306,8 +66037,28 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- NE_Lyso_148 CE2_Lyso_161 1 1.175891e-03 1.020992e-06 ; 0.308870 3.385723e-01 9.729015e-01 4.998500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1270 NE_Lyso_148 CZ_Lyso_161 1 1.463878e-03 1.582416e-06 ; 0.320358 3.385551e-01 9.725798e-01 4.996500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1271 NE_Lyso_148 OH_Lyso_161 1 1.067433e-03 8.583874e-07 ; 0.304947 3.318468e-01 8.547983e-01 3.667250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1167 1272 - NE_Lyso_148 C_Lyso_161 1 0.000000e+00 1.556908e-06 ; 0.328112 -1.556908e-06 1.166180e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1273 - NE_Lyso_148 N_Lyso_162 1 0.000000e+00 1.125896e-06 ; 0.319368 -1.125896e-06 2.213750e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1167 1275 + CZ_Lyso_148 C_Lyso_148 1 0.000000e+00 8.073656e-07 ; 0.310639 -8.073656e-07 0.000000e+00 6.444940e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1171 + CZ_Lyso_148 O_Lyso_148 1 0.000000e+00 9.633132e-07 ; 0.315244 -9.633132e-07 0.000000e+00 4.238352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1172 + CZ_Lyso_148 N_Lyso_149 1 0.000000e+00 1.730944e-06 ; 0.331022 -1.730944e-06 0.000000e+00 3.787730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1168 1173 + CZ_Lyso_148 CA_Lyso_149 1 0.000000e+00 4.148992e-06 ; 0.356037 -4.148992e-06 0.000000e+00 6.523860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1174 + CZ_Lyso_148 CB_Lyso_149 1 0.000000e+00 1.542574e-05 ; 0.397210 -1.542574e-05 0.000000e+00 4.736082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1175 + CZ_Lyso_148 CG1_Lyso_149 1 0.000000e+00 2.749561e-06 ; 0.344037 -2.749561e-06 0.000000e+00 7.462580e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1176 + CZ_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.749561e-06 ; 0.344037 -2.749561e-06 0.000000e+00 7.462580e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1177 + CZ_Lyso_148 C_Lyso_149 1 0.000000e+00 2.850032e-06 ; 0.345068 -2.850032e-06 0.000000e+00 2.713857e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1178 + CZ_Lyso_148 O_Lyso_149 1 0.000000e+00 5.442434e-07 ; 0.300596 -5.442434e-07 0.000000e+00 1.251747e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1179 + CZ_Lyso_148 CA_Lyso_150 1 0.000000e+00 5.237628e-06 ; 0.363018 -5.237628e-06 0.000000e+00 9.922455e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1181 + CZ_Lyso_148 CB_Lyso_150 1 0.000000e+00 6.840798e-06 ; 0.371187 -6.840798e-06 0.000000e+00 1.304643e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1182 + CZ_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.992719e-06 ; 0.354900 -3.992719e-06 0.000000e+00 1.595441e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1168 1183 + CZ_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.314372e-06 ; 0.349435 -3.314372e-06 0.000000e+00 1.439117e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1184 + CZ_Lyso_148 CD_Lyso_150 1 0.000000e+00 4.076307e-06 ; 0.355513 -4.076307e-06 0.000000e+00 2.273009e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1185 + CZ_Lyso_148 O_Lyso_150 1 0.000000e+00 9.174871e-07 ; 0.313967 -9.174871e-07 0.000000e+00 2.949435e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1187 + CZ_Lyso_148 CA_Lyso_151 1 0.000000e+00 1.368117e-05 ; 0.393257 -1.368117e-05 0.000000e+00 1.975277e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1189 + CZ_Lyso_148 CB_Lyso_151 1 0.000000e+00 1.567285e-05 ; 0.397737 -1.567285e-05 0.000000e+00 5.360597e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1190 + CZ_Lyso_148 OG1_Lyso_151 1 0.000000e+00 1.227291e-06 ; 0.321671 -1.227291e-06 0.000000e+00 2.349325e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1191 + CZ_Lyso_148 CG2_Lyso_151 1 0.000000e+00 2.336818e-06 ; 0.339405 -2.336818e-06 0.000000e+00 6.912335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1192 + CZ_Lyso_148 CB_Lyso_152 1 0.000000e+00 1.474472e-05 ; 0.395719 -1.474472e-05 0.000000e+00 3.366362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1197 + CZ_Lyso_148 OG1_Lyso_152 1 0.000000e+00 1.159042e-06 ; 0.320141 -1.159042e-06 0.000000e+00 1.589027e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1198 + CZ_Lyso_148 CG2_Lyso_152 1 0.000000e+00 5.455289e-06 ; 0.364252 -5.455289e-06 0.000000e+00 3.953787e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1199 CZ_Lyso_148 CA_Lyso_160 1 2.722270e-03 1.496964e-05 ; 0.420126 1.237630e-01 1.559243e-02 1.048625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1259 CZ_Lyso_148 CB_Lyso_160 1 7.175493e-04 1.074546e-06 ; 0.338243 1.197894e-01 1.444462e-02 1.072825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1260 CZ_Lyso_148 C_Lyso_160 1 1.122191e-03 2.408857e-06 ; 0.359162 1.306961e-01 1.781777e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1261 @@ -57322,11 +66073,24 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CZ_Lyso_148 CE2_Lyso_161 1 3.875689e-03 1.164459e-05 ; 0.379865 3.224879e-01 7.139243e-01 2.361500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1270 CZ_Lyso_148 CZ_Lyso_161 1 5.389107e-03 2.536826e-05 ; 0.409382 2.862088e-01 3.551962e-01 3.006500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1271 CZ_Lyso_148 OH_Lyso_161 1 3.124342e-03 9.826508e-06 ; 0.382772 2.483464e-01 1.714167e-01 9.497750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1272 - CZ_Lyso_148 O_Lyso_161 1 0.000000e+00 9.604832e-07 ; 0.315167 -9.604832e-07 5.009400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1274 - CZ_Lyso_148 N_Lyso_162 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 1.002972e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1168 1275 - CZ_Lyso_148 CA_Lyso_162 1 0.000000e+00 1.378307e-05 ; 0.393501 -1.378307e-05 9.987300e-04 3.080000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1276 - CZ_Lyso_148 CB_Lyso_162 1 0.000000e+00 7.374600e-06 ; 0.373518 -7.374600e-06 4.918200e-04 1.064750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1168 1277 - CZ_Lyso_148 C_Lyso_162 1 0.000000e+00 3.018921e-06 ; 0.346727 -3.018921e-06 5.000375e-04 1.425000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1282 +NH1_Lyso_148 N_Lyso_149 1 0.000000e+00 5.369743e-07 ; 0.300259 -5.369743e-07 0.000000e+00 5.986750e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1169 1173 +NH1_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.546338e-06 ; 0.351411 -3.546338e-06 0.000000e+00 8.250550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1174 +NH1_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.852485e-06 ; 0.353844 -3.852485e-06 0.000000e+00 6.187845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1175 +NH1_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1176 +NH1_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1177 +NH1_Lyso_148 O_Lyso_149 1 0.000000e+00 6.408427e-07 ; 0.304716 -6.408427e-07 0.000000e+00 6.802707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1169 1179 +NH1_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.279295e-06 ; 0.356956 -4.279295e-06 0.000000e+00 8.655390e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1181 +NH1_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.619581e-06 ; 0.359239 -4.619581e-06 0.000000e+00 9.090325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1182 +NH1_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.903332e-06 ; 0.354231 -3.903332e-06 0.000000e+00 1.463353e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1169 1183 +NH1_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.389508e-06 ; 0.350089 -3.389508e-06 0.000000e+00 9.263162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1184 +NH1_Lyso_148 CD_Lyso_150 1 0.000000e+00 5.416376e-06 ; 0.364034 -5.416376e-06 0.000000e+00 2.314533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1185 +NH1_Lyso_148 CA_Lyso_151 1 0.000000e+00 7.754959e-06 ; 0.375087 -7.754959e-06 0.000000e+00 1.683192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1189 +NH1_Lyso_148 CB_Lyso_151 1 0.000000e+00 4.316875e-06 ; 0.357216 -4.316875e-06 0.000000e+00 9.152952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1190 +NH1_Lyso_148 OG1_Lyso_151 1 0.000000e+00 6.932105e-07 ; 0.306718 -6.932105e-07 0.000000e+00 1.946007e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1191 +NH1_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.239759e-06 ; 0.348773 -3.239759e-06 0.000000e+00 4.712965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1192 +NH1_Lyso_148 CB_Lyso_152 1 0.000000e+00 8.731093e-06 ; 0.378811 -8.731093e-06 0.000000e+00 3.910932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1197 +NH1_Lyso_148 OG1_Lyso_152 1 0.000000e+00 6.976166e-07 ; 0.306880 -6.976166e-07 0.000000e+00 2.032517e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1198 +NH1_Lyso_148 CG2_Lyso_152 1 0.000000e+00 3.180911e-06 ; 0.348241 -3.180911e-06 0.000000e+00 4.095750e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1199 NH1_Lyso_148 CA_Lyso_160 1 2.476321e-03 1.267644e-05 ; 0.415144 1.209362e-01 1.476693e-02 7.985500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1259 NH1_Lyso_148 CB_Lyso_160 1 8.948661e-04 1.780641e-06 ; 0.354653 1.124294e-01 1.253714e-02 1.724025e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1260 NH1_Lyso_148 C_Lyso_160 1 6.930759e-04 9.638928e-07 ; 0.334099 1.245870e-01 1.584163e-02 3.150000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1261 @@ -57341,11 +66105,24 @@ NH1_Lyso_148 CE1_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e- NH1_Lyso_148 CE2_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e-01 4.476006e-02 3.895000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1270 NH1_Lyso_148 CZ_Lyso_161 1 5.339466e-04 5.057106e-07 ; 0.313377 1.409398e-01 2.169997e-02 2.822500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1271 NH1_Lyso_148 OH_Lyso_161 1 2.711715e-04 2.416541e-07 ; 0.310212 7.607361e-02 6.228372e-03 9.788000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1272 -NH1_Lyso_148 O_Lyso_161 1 0.000000e+00 5.105789e-07 ; 0.299000 -5.105789e-07 9.489150e-04 2.498500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1169 1274 -NH1_Lyso_148 CB_Lyso_162 1 0.000000e+00 4.270742e-06 ; 0.356896 -4.270742e-06 5.000300e-04 7.858250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1169 1277 -NH1_Lyso_148 C_Lyso_162 1 0.000000e+00 1.752074e-06 ; 0.331357 -1.752074e-06 5.001175e-04 3.544750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1282 -NH1_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1169 1283 -NH1_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1169 1284 +NH2_Lyso_148 N_Lyso_149 1 0.000000e+00 5.369743e-07 ; 0.300259 -5.369743e-07 0.000000e+00 5.986750e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1170 1173 +NH2_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.546338e-06 ; 0.351411 -3.546338e-06 0.000000e+00 8.250550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1174 +NH2_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.852485e-06 ; 0.353844 -3.852485e-06 0.000000e+00 6.187845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1175 +NH2_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1176 +NH2_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1177 +NH2_Lyso_148 O_Lyso_149 1 0.000000e+00 6.408427e-07 ; 0.304716 -6.408427e-07 0.000000e+00 6.802707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1170 1179 +NH2_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.279295e-06 ; 0.356956 -4.279295e-06 0.000000e+00 8.655390e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1181 +NH2_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.619581e-06 ; 0.359239 -4.619581e-06 0.000000e+00 9.090325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1182 +NH2_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.903332e-06 ; 0.354231 -3.903332e-06 0.000000e+00 1.463353e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1170 1183 +NH2_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.389508e-06 ; 0.350089 -3.389508e-06 0.000000e+00 9.263162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1184 +NH2_Lyso_148 CD_Lyso_150 1 0.000000e+00 5.416376e-06 ; 0.364034 -5.416376e-06 0.000000e+00 2.314533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1185 +NH2_Lyso_148 CA_Lyso_151 1 0.000000e+00 7.754959e-06 ; 0.375087 -7.754959e-06 0.000000e+00 1.683192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1189 +NH2_Lyso_148 CB_Lyso_151 1 0.000000e+00 4.316875e-06 ; 0.357216 -4.316875e-06 0.000000e+00 9.152952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1190 +NH2_Lyso_148 OG1_Lyso_151 1 0.000000e+00 6.932105e-07 ; 0.306718 -6.932105e-07 0.000000e+00 1.946007e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1191 +NH2_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.239759e-06 ; 0.348773 -3.239759e-06 0.000000e+00 4.712965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1192 +NH2_Lyso_148 CB_Lyso_152 1 0.000000e+00 8.731093e-06 ; 0.378811 -8.731093e-06 0.000000e+00 3.910932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1197 +NH2_Lyso_148 OG1_Lyso_152 1 0.000000e+00 6.976166e-07 ; 0.306880 -6.976166e-07 0.000000e+00 2.032517e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1198 +NH2_Lyso_148 CG2_Lyso_152 1 0.000000e+00 3.180911e-06 ; 0.348241 -3.180911e-06 0.000000e+00 4.095750e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1199 NH2_Lyso_148 CA_Lyso_160 1 2.476321e-03 1.267644e-05 ; 0.415144 1.209362e-01 1.476693e-02 7.985500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1259 NH2_Lyso_148 CB_Lyso_160 1 8.948661e-04 1.780641e-06 ; 0.354653 1.124294e-01 1.253714e-02 1.724025e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1260 NH2_Lyso_148 C_Lyso_160 1 6.930759e-04 9.638928e-07 ; 0.334099 1.245870e-01 1.584163e-02 3.150000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1261 @@ -57360,18 +66137,17 @@ NH2_Lyso_148 CE1_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e- NH2_Lyso_148 CE2_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e-01 4.476006e-02 3.895000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1270 NH2_Lyso_148 CZ_Lyso_161 1 5.339466e-04 5.057106e-07 ; 0.313377 1.409398e-01 2.169997e-02 2.822500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1271 NH2_Lyso_148 OH_Lyso_161 1 2.711715e-04 2.416541e-07 ; 0.310212 7.607361e-02 6.228372e-03 9.788000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1272 -NH2_Lyso_148 O_Lyso_161 1 0.000000e+00 5.105789e-07 ; 0.299000 -5.105789e-07 9.489150e-04 2.498500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1170 1274 -NH2_Lyso_148 CB_Lyso_162 1 0.000000e+00 4.270742e-06 ; 0.356896 -4.270742e-06 5.000300e-04 7.858250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1170 1277 -NH2_Lyso_148 C_Lyso_162 1 0.000000e+00 1.752074e-06 ; 0.331357 -1.752074e-06 5.001175e-04 3.544750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1282 -NH2_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1170 1283 -NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1170 1284 C_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.866916e-05 ; 0.403578 -1.866916e-05 1.000000e+00 9.960836e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1176 C_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.866916e-05 ; 0.403578 -1.866916e-05 1.000000e+00 9.960836e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1177 C_Lyso_148 O_Lyso_149 1 0.000000e+00 3.800551e-06 ; 0.353444 -3.800551e-06 1.000000e+00 9.576487e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1179 C_Lyso_148 N_Lyso_150 1 0.000000e+00 1.011912e-06 ; 0.316540 -1.011912e-06 9.999896e-01 9.830045e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1171 1180 C_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.424623e-06 ; 0.357951 -4.424623e-06 1.000000e+00 8.770335e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1181 C_Lyso_148 CB_Lyso_150 1 0.000000e+00 1.803793e-05 ; 0.402422 -1.803793e-05 9.154516e-01 3.338998e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1182 + C_Lyso_148 CG1_Lyso_150 1 0.000000e+00 6.122438e-06 ; 0.367771 -6.122438e-06 0.000000e+00 2.538178e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1171 1183 + C_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.997206e-06 ; 0.354933 -3.997206e-06 0.000000e+00 1.150710e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1184 + C_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.509702e-06 ; 0.351107 -3.509702e-06 0.000000e+00 6.140301e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1185 C_Lyso_148 C_Lyso_150 1 3.506842e-03 1.639114e-05 ; 0.408898 1.875700e-01 9.824140e-01 2.659360e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1186 + C_Lyso_148 O_Lyso_150 1 0.000000e+00 4.576962e-07 ; 0.296288 -4.576962e-07 0.000000e+00 2.243231e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1187 C_Lyso_148 N_Lyso_151 1 2.247502e-03 3.925322e-06 ; 0.347026 3.217101e-01 1.000000e+00 2.048697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1171 1188 C_Lyso_148 CA_Lyso_151 1 5.428841e-03 2.514860e-05 ; 0.408289 2.929817e-01 1.000000e+00 3.560900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1189 C_Lyso_148 CB_Lyso_151 1 4.199369e-03 1.494189e-05 ; 0.390724 2.950548e-01 1.000000e+00 3.421645e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1190 @@ -57385,10 +66161,6 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- C_Lyso_148 CG2_Lyso_152 1 3.502215e-03 1.871206e-05 ; 0.418116 1.638717e-01 3.373656e-02 1.697850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1199 C_Lyso_148 CA_Lyso_160 1 1.547603e-02 2.045804e-04 ; 0.486259 2.926812e-01 4.023076e-01 5.147500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1259 C_Lyso_148 CB_Lyso_160 1 3.402624e-03 8.581439e-06 ; 0.368942 3.372934e-01 9.492518e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1260 - C_Lyso_148 C_Lyso_160 1 0.000000e+00 5.108158e-06 ; 0.362261 -5.108158e-06 2.597500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1261 - C_Lyso_148 O_Lyso_160 1 0.000000e+00 9.606884e-07 ; 0.315173 -9.606884e-07 5.001275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1262 - C_Lyso_148 CA_Lyso_161 1 0.000000e+00 1.420793e-05 ; 0.394497 -1.420793e-05 8.071525e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1264 - C_Lyso_148 CG_Lyso_161 1 0.000000e+00 5.229751e-06 ; 0.362972 -5.229751e-06 1.912500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1266 C_Lyso_148 CD1_Lyso_161 1 5.641058e-03 2.803549e-05 ; 0.413103 2.837612e-01 3.388549e-01 8.090000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1267 C_Lyso_148 CD2_Lyso_161 1 5.641058e-03 2.803549e-05 ; 0.413103 2.837612e-01 3.388549e-01 8.090000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1268 C_Lyso_148 CE1_Lyso_161 1 2.716783e-03 5.500348e-06 ; 0.355677 3.354748e-01 9.166065e-01 2.499750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1269 @@ -57397,13 +66169,16 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- C_Lyso_148 OH_Lyso_161 1 2.616416e-03 5.413147e-06 ; 0.356964 3.161577e-01 6.320492e-01 2.499000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1171 1272 O_Lyso_148 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1172 O_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.508942e-05 ; 0.413642 -2.508942e-05 9.999882e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1175 - O_Lyso_148 CG1_Lyso_149 1 0.000000e+00 4.046087e-06 ; 0.355293 -4.046087e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1176 - O_Lyso_148 CG2_Lyso_149 1 0.000000e+00 4.046087e-06 ; 0.355293 -4.046087e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1177 + O_Lyso_148 CG1_Lyso_149 1 0.000000e+00 4.028668e-06 ; 0.355165 -4.028668e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1176 + O_Lyso_148 CG2_Lyso_149 1 0.000000e+00 4.028668e-06 ; 0.355165 -4.028668e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1177 O_Lyso_148 C_Lyso_149 1 0.000000e+00 5.337664e-07 ; 0.300109 -5.337664e-07 1.000000e+00 9.954402e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1178 O_Lyso_148 O_Lyso_149 1 0.000000e+00 1.597847e-06 ; 0.328822 -1.597847e-06 1.000000e+00 9.520007e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1179 O_Lyso_148 N_Lyso_150 1 0.000000e+00 2.163145e-06 ; 0.337228 -2.163145e-06 9.998913e-01 7.976689e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1172 1180 O_Lyso_148 CA_Lyso_150 1 0.000000e+00 5.132992e-06 ; 0.362408 -5.132992e-06 9.986019e-01 6.206790e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1181 O_Lyso_148 CB_Lyso_150 1 0.000000e+00 7.067515e-05 ; 0.450926 -7.067515e-05 2.367685e-02 3.605487e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1182 + O_Lyso_148 CG1_Lyso_150 1 0.000000e+00 4.589770e-06 ; 0.359045 -4.589770e-06 0.000000e+00 3.122862e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1172 1183 + O_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.126576e-06 ; 0.347741 -3.126576e-06 0.000000e+00 1.545072e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1184 + O_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.629511e-06 ; 0.352090 -3.629511e-06 0.000000e+00 1.153125e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1185 O_Lyso_148 C_Lyso_150 1 1.969801e-03 4.594462e-06 ; 0.364168 2.111301e-01 9.230182e-01 1.587821e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1186 O_Lyso_148 O_Lyso_150 1 2.633350e-03 1.712978e-05 ; 0.432056 1.012058e-01 3.948472e-01 5.631899e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1187 O_Lyso_148 N_Lyso_151 1 7.551867e-04 4.712166e-07 ; 0.292322 3.025716e-01 9.995870e-01 2.959637e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1172 1188 @@ -57418,7 +66193,6 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 CB_Lyso_152 1 1.068107e-03 8.388626e-07 ; 0.303747 3.400000e-01 1.000000e+00 1.641025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1197 O_Lyso_148 OG1_Lyso_152 1 2.729358e-04 5.477836e-08 ; 0.241968 3.399788e-01 9.995926e-01 8.980000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1172 1198 O_Lyso_148 CG2_Lyso_152 1 1.517429e-03 2.229170e-06 ; 0.337162 2.582341e-01 2.073408e-01 2.029925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1199 - O_Lyso_148 C_Lyso_152 1 0.000000e+00 1.080485e-06 ; 0.318274 -1.080485e-06 1.938475e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1200 O_Lyso_148 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1201 O_Lyso_148 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1206 O_Lyso_148 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1217 @@ -57431,9 +66205,7 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1257 O_Lyso_148 CA_Lyso_160 1 8.310910e-03 5.747179e-05 ; 0.436483 3.004571e-01 4.672411e-01 4.330000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1259 O_Lyso_148 CB_Lyso_160 1 1.062884e-03 8.360684e-07 ; 0.303827 3.378078e-01 9.586936e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1260 - O_Lyso_148 C_Lyso_160 1 0.000000e+00 1.028589e-06 ; 0.316971 -1.028589e-06 2.922625e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1261 O_Lyso_148 O_Lyso_160 1 1.547684e-03 5.011571e-06 ; 0.384635 1.194897e-01 1.436157e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1262 - O_Lyso_148 CA_Lyso_161 1 0.000000e+00 4.820876e-06 ; 0.360518 -4.820876e-06 5.035925e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1264 O_Lyso_148 CD1_Lyso_161 1 2.847350e-03 7.714219e-06 ; 0.373372 2.627422e-01 2.261301e-01 6.345000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1267 O_Lyso_148 CD2_Lyso_161 1 2.847350e-03 7.714219e-06 ; 0.373372 2.627422e-01 2.261301e-01 6.345000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1268 O_Lyso_148 CE1_Lyso_161 1 2.027768e-03 3.106048e-06 ; 0.339520 3.309544e-01 8.402459e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1269 @@ -57445,17 +66217,18 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1172 1284 N_Lyso_149 CA_Lyso_150 1 0.000000e+00 3.296449e-06 ; 0.349277 -3.296449e-06 9.999876e-01 9.999501e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1181 N_Lyso_149 CB_Lyso_150 1 2.591484e-03 2.253784e-05 ; 0.453483 7.449461e-02 9.737471e-01 2.322185e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1182 - N_Lyso_149 CG1_Lyso_150 1 0.000000e+00 4.385597e-06 ; 0.357686 -4.385597e-06 9.692000e-05 1.216384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1173 1183 + N_Lyso_149 CG1_Lyso_150 1 0.000000e+00 2.869018e-06 ; 0.345259 -2.869018e-06 9.692000e-05 1.216384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1173 1183 + N_Lyso_149 CG2_Lyso_150 1 0.000000e+00 1.657482e-06 ; 0.329828 -1.657482e-06 0.000000e+00 4.282582e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1184 + N_Lyso_149 CD_Lyso_150 1 0.000000e+00 1.185242e-06 ; 0.320738 -1.185242e-06 0.000000e+00 1.098211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1185 N_Lyso_149 C_Lyso_150 1 2.950500e-03 1.460496e-05 ; 0.412826 1.490152e-01 3.950336e-01 2.245526e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1186 + N_Lyso_149 O_Lyso_150 1 0.000000e+00 1.610175e-07 ; 0.271585 -1.610175e-07 0.000000e+00 8.276147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1173 1187 N_Lyso_149 N_Lyso_151 1 4.196901e-03 1.396095e-05 ; 0.386365 3.154150e-01 6.230802e-01 7.818950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1173 1188 N_Lyso_149 CA_Lyso_151 1 1.326011e-02 1.425193e-04 ; 0.469773 3.084328e-01 5.447458e-01 2.789525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1189 N_Lyso_149 CB_Lyso_151 1 1.222897e-02 1.327853e-04 ; 0.470573 2.815590e-01 3.247955e-01 3.731025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1190 - N_Lyso_149 OG1_Lyso_151 1 0.000000e+00 7.729739e-07 ; 0.309514 -7.729739e-07 4.854650e-04 1.143025e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1173 1191 N_Lyso_149 N_Lyso_152 1 2.032299e-03 8.117578e-06 ; 0.398327 1.272005e-01 1.665868e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1173 1195 N_Lyso_149 CA_Lyso_152 1 1.181835e-02 1.366648e-04 ; 0.475536 2.555036e-01 1.967280e-01 1.015000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1196 N_Lyso_149 CB_Lyso_152 1 9.329110e-03 6.407484e-05 ; 0.435988 3.395728e-01 9.918134e-01 5.106750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1197 N_Lyso_149 OG1_Lyso_152 1 3.004809e-03 7.676279e-06 ; 0.369734 2.940511e-01 4.130539e-01 1.463000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1173 1198 - N_Lyso_149 CG2_Lyso_152 1 0.000000e+00 2.877907e-06 ; 0.345348 -2.877907e-06 1.044248e-03 9.733250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1199 N_Lyso_149 CB_Lyso_160 1 2.421893e-03 1.727211e-05 ; 0.438731 8.489938e-02 7.381272e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1260 N_Lyso_149 CE1_Lyso_161 1 3.630896e-03 1.057526e-05 ; 0.377902 3.116568e-01 5.796107e-01 2.469250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1269 N_Lyso_149 CE2_Lyso_161 1 3.630896e-03 1.057526e-05 ; 0.377902 3.116568e-01 5.796107e-01 2.469250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1270 @@ -57471,7 +66244,9 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- CA_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.083635e-05 ; 0.407288 -2.083635e-05 1.000000e+00 5.064176e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1189 CA_Lyso_149 CB_Lyso_151 1 8.581135e-03 1.990145e-04 ; 0.534019 9.250064e-02 9.864236e-01 1.663559e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1190 CA_Lyso_149 OG1_Lyso_151 1 0.000000e+00 2.958400e-06 ; 0.346142 -2.958400e-06 2.406557e-03 3.572221e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1174 1191 + CA_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.803324e-05 ; 0.402414 -1.803324e-05 0.000000e+00 9.966129e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1174 1192 CA_Lyso_149 C_Lyso_151 1 1.186741e-02 1.590002e-04 ; 0.487349 2.214392e-01 8.077445e-01 1.139497e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1174 1193 + CA_Lyso_149 O_Lyso_151 1 0.000000e+00 2.086075e-06 ; 0.336210 -2.086075e-06 0.000000e+00 1.943679e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1174 1194 CA_Lyso_149 N_Lyso_152 1 6.052253e-03 2.693365e-05 ; 0.405567 3.400000e-01 1.000000e+00 6.151100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1174 1195 CA_Lyso_149 CA_Lyso_152 1 9.783445e-03 8.029072e-05 ; 0.449120 2.980288e-01 9.999946e-01 3.231315e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1196 CA_Lyso_149 CB_Lyso_152 1 3.839457e-03 1.289558e-05 ; 0.386986 2.857846e-01 1.000000e+00 4.089835e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1197 @@ -57491,19 +66266,23 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- CB_Lyso_149 CA_Lyso_150 1 0.000000e+00 5.030032e-05 ; 0.438326 -5.030032e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1181 CB_Lyso_149 CB_Lyso_150 1 0.000000e+00 3.533804e-05 ; 0.425618 -3.533804e-05 1.000000e+00 9.988679e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1182 CB_Lyso_149 CG1_Lyso_150 1 0.000000e+00 2.249872e-05 ; 0.409902 -2.249872e-05 9.491079e-01 4.488505e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1175 1183 - CB_Lyso_149 CG2_Lyso_150 1 0.000000e+00 2.230106e-05 ; 0.409600 -2.230106e-05 5.738800e-04 1.206454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1184 + CB_Lyso_149 CG2_Lyso_150 1 0.000000e+00 1.896090e-05 ; 0.404099 -1.896090e-05 5.738800e-04 1.206454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1184 CB_Lyso_149 CD_Lyso_150 1 4.021676e-03 4.135080e-05 ; 0.466315 9.778454e-02 2.409338e-01 3.670414e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1185 CB_Lyso_149 C_Lyso_150 1 0.000000e+00 5.074574e-05 ; 0.438648 -5.074574e-05 7.594638e-01 8.995763e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1186 - CB_Lyso_149 N_Lyso_151 1 0.000000e+00 7.291078e-06 ; 0.373164 -7.291078e-06 9.283125e-04 1.797798e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1188 - CB_Lyso_149 CA_Lyso_151 1 0.000000e+00 7.781242e-05 ; 0.454556 -7.781242e-05 2.820775e-04 3.407230e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1189 - CB_Lyso_149 N_Lyso_152 1 0.000000e+00 1.303640e-05 ; 0.391679 -1.303640e-05 2.106000e-05 2.355180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1195 + CB_Lyso_149 O_Lyso_150 1 0.000000e+00 4.518189e-06 ; 0.358575 -4.518189e-06 0.000000e+00 5.080232e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1175 1187 + CB_Lyso_149 N_Lyso_151 1 0.000000e+00 6.782051e-06 ; 0.370920 -6.782051e-06 9.283125e-04 1.797798e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1188 + CB_Lyso_149 CA_Lyso_151 1 0.000000e+00 6.147151e-05 ; 0.445714 -6.147151e-05 2.820775e-04 3.407230e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1189 + CB_Lyso_149 CB_Lyso_151 1 0.000000e+00 5.883617e-05 ; 0.444089 -5.883617e-05 0.000000e+00 1.683460e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1190 + CB_Lyso_149 OG1_Lyso_151 1 0.000000e+00 6.406300e-06 ; 0.369162 -6.406300e-06 0.000000e+00 5.664084e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1175 1191 + CB_Lyso_149 CG2_Lyso_151 1 0.000000e+00 2.394921e-05 ; 0.412041 -2.394921e-05 0.000000e+00 1.210746e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1192 + CB_Lyso_149 C_Lyso_151 1 0.000000e+00 7.432817e-06 ; 0.373763 -7.432817e-06 0.000000e+00 2.805055e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1193 + CB_Lyso_149 O_Lyso_151 1 0.000000e+00 5.148524e-06 ; 0.362499 -5.148524e-06 0.000000e+00 3.879699e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1175 1194 + CB_Lyso_149 N_Lyso_152 1 0.000000e+00 8.143897e-06 ; 0.376619 -8.143897e-06 2.106000e-05 2.355180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1195 CB_Lyso_149 CA_Lyso_152 1 2.638214e-02 8.237391e-04 ; 0.561151 2.112372e-01 6.407245e-01 1.099938e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1196 CB_Lyso_149 CB_Lyso_152 1 1.515512e-02 2.282740e-04 ; 0.496954 2.515372e-01 9.995002e-01 7.901205e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1197 CB_Lyso_149 OG1_Lyso_152 1 4.315222e-03 2.428557e-05 ; 0.421752 1.916894e-01 1.468753e-01 3.672870e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1175 1198 CB_Lyso_149 CG2_Lyso_152 1 0.000000e+00 1.703485e-04 ; 0.485227 -1.703485e-04 1.014655e-02 6.539930e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1199 CB_Lyso_149 CB_Lyso_153 1 1.172640e-02 2.355850e-04 ; 0.521391 1.459224e-01 4.237318e-02 2.556360e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1204 - CB_Lyso_149 CD1_Lyso_161 1 0.000000e+00 1.670608e-05 ; 0.399858 -1.670608e-05 2.307350e-04 4.996750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1267 - CB_Lyso_149 CD2_Lyso_161 1 0.000000e+00 1.670608e-05 ; 0.399858 -1.670608e-05 2.307350e-04 4.996750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1268 CB_Lyso_149 CE1_Lyso_161 1 1.246949e-02 1.390723e-04 ; 0.472678 2.795098e-01 3.122374e-01 1.039150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1269 CB_Lyso_149 CE2_Lyso_161 1 1.246949e-02 1.390723e-04 ; 0.472678 2.795098e-01 3.122374e-01 1.039150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1270 CB_Lyso_149 CZ_Lyso_161 1 1.439725e-02 1.878210e-04 ; 0.485189 2.759021e-01 2.912968e-01 1.076025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1271 @@ -57513,13 +66292,22 @@ CG1_Lyso_149 N_Lyso_150 1 0.000000e+00 5.347256e-06 ; 0.363645 -5.347256e- CG1_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.680686e-05 ; 0.415930 -2.680686e-05 9.965546e-01 7.688767e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1181 CG1_Lyso_149 CB_Lyso_150 1 0.000000e+00 1.849418e-05 ; 0.403261 -1.849418e-05 3.498290e-03 1.834305e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1182 CG1_Lyso_149 CG1_Lyso_150 1 3.377398e-03 2.904236e-05 ; 0.452628 9.819117e-02 6.418235e-01 9.701408e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1176 1183 +CG1_Lyso_149 CG2_Lyso_150 1 0.000000e+00 7.945916e-06 ; 0.375848 -7.945916e-06 0.000000e+00 2.947575e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1184 CG1_Lyso_149 CD_Lyso_150 1 2.300645e-03 9.876698e-06 ; 0.403144 1.339762e-01 2.192830e-01 1.664830e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1185 -CG1_Lyso_149 C_Lyso_150 1 0.000000e+00 7.811457e-06 ; 0.375314 -7.811457e-06 5.199250e-05 4.253688e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1186 +CG1_Lyso_149 C_Lyso_150 1 0.000000e+00 4.735100e-06 ; 0.359979 -4.735100e-06 0.000000e+00 2.428534e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1186 +CG1_Lyso_149 O_Lyso_150 1 0.000000e+00 2.833586e-06 ; 0.344901 -2.833586e-06 0.000000e+00 1.666115e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1176 1187 +CG1_Lyso_149 N_Lyso_151 1 0.000000e+00 2.498333e-06 ; 0.341301 -2.498333e-06 0.000000e+00 5.550747e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1188 +CG1_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.007948e-05 ; 0.406034 -2.007948e-05 0.000000e+00 1.239264e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1189 +CG1_Lyso_149 CB_Lyso_151 1 0.000000e+00 2.268524e-05 ; 0.410184 -2.268524e-05 0.000000e+00 7.609934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1190 +CG1_Lyso_149 OG1_Lyso_151 1 0.000000e+00 4.954165e-06 ; 0.361338 -4.954165e-06 0.000000e+00 3.051306e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1176 1191 +CG1_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.342815e-05 ; 0.392646 -1.342815e-05 0.000000e+00 6.236522e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1192 +CG1_Lyso_149 C_Lyso_151 1 0.000000e+00 2.767100e-06 ; 0.344219 -2.767100e-06 0.000000e+00 1.490759e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1193 +CG1_Lyso_149 O_Lyso_151 1 0.000000e+00 3.819785e-06 ; 0.353593 -3.819785e-06 0.000000e+00 2.193219e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1176 1194 +CG1_Lyso_149 N_Lyso_152 1 0.000000e+00 2.867235e-06 ; 0.345241 -2.867235e-06 0.000000e+00 1.938205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1195 CG1_Lyso_149 CA_Lyso_152 1 0.000000e+00 9.351592e-06 ; 0.380984 -9.351592e-06 4.821577e-03 8.867550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1196 CG1_Lyso_149 CB_Lyso_152 1 1.461080e-02 2.319767e-04 ; 0.501335 2.300613e-01 6.252766e-01 7.472330e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1197 CG1_Lyso_149 OG1_Lyso_152 1 1.569733e-03 7.008377e-06 ; 0.405787 8.789704e-02 2.007693e-02 3.699510e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1176 1198 -CG1_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.248265e-06 ; 0.380632 -9.248265e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1199 -CG1_Lyso_149 N_Lyso_153 1 0.000000e+00 4.582381e-06 ; 0.358997 -4.582381e-06 1.791250e-05 3.257925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1202 +CG1_Lyso_149 CG2_Lyso_152 1 0.000000e+00 8.218799e-06 ; 0.376907 -8.218799e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1199 CG1_Lyso_149 CA_Lyso_153 1 1.290559e-02 2.602201e-04 ; 0.521708 1.600128e-01 3.704092e-02 1.703960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1203 CG1_Lyso_149 CB_Lyso_153 1 9.708885e-03 9.857782e-05 ; 0.465338 2.390559e-01 3.113779e-01 3.129712e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1204 CG1_Lyso_149 CE1_Lyso_161 1 5.128299e-03 2.196889e-05 ; 0.403001 2.992806e-01 4.567818e-01 1.249350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1269 @@ -57531,13 +66319,22 @@ CG2_Lyso_149 N_Lyso_150 1 0.000000e+00 5.347256e-06 ; 0.363645 -5.347256e- CG2_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.680686e-05 ; 0.415930 -2.680686e-05 9.965546e-01 7.688767e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1181 CG2_Lyso_149 CB_Lyso_150 1 0.000000e+00 1.849418e-05 ; 0.403261 -1.849418e-05 3.498290e-03 1.834305e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1182 CG2_Lyso_149 CG1_Lyso_150 1 3.377398e-03 2.904236e-05 ; 0.452628 9.819117e-02 6.418235e-01 9.701408e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1177 1183 +CG2_Lyso_149 CG2_Lyso_150 1 0.000000e+00 7.945916e-06 ; 0.375848 -7.945916e-06 0.000000e+00 2.947575e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1184 CG2_Lyso_149 CD_Lyso_150 1 2.300645e-03 9.876698e-06 ; 0.403144 1.339762e-01 2.192830e-01 1.664830e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1185 -CG2_Lyso_149 C_Lyso_150 1 0.000000e+00 7.811457e-06 ; 0.375314 -7.811457e-06 5.199250e-05 4.253688e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1186 +CG2_Lyso_149 C_Lyso_150 1 0.000000e+00 4.735100e-06 ; 0.359979 -4.735100e-06 0.000000e+00 2.428534e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1186 +CG2_Lyso_149 O_Lyso_150 1 0.000000e+00 2.833586e-06 ; 0.344901 -2.833586e-06 0.000000e+00 1.666115e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1177 1187 +CG2_Lyso_149 N_Lyso_151 1 0.000000e+00 2.498333e-06 ; 0.341301 -2.498333e-06 0.000000e+00 5.550747e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1188 +CG2_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.007948e-05 ; 0.406034 -2.007948e-05 0.000000e+00 1.239264e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1189 +CG2_Lyso_149 CB_Lyso_151 1 0.000000e+00 2.268524e-05 ; 0.410184 -2.268524e-05 0.000000e+00 7.609934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1190 +CG2_Lyso_149 OG1_Lyso_151 1 0.000000e+00 4.954165e-06 ; 0.361338 -4.954165e-06 0.000000e+00 3.051306e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1177 1191 +CG2_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.342815e-05 ; 0.392646 -1.342815e-05 0.000000e+00 6.236522e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1192 +CG2_Lyso_149 C_Lyso_151 1 0.000000e+00 2.767100e-06 ; 0.344219 -2.767100e-06 0.000000e+00 1.490759e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1193 +CG2_Lyso_149 O_Lyso_151 1 0.000000e+00 3.819785e-06 ; 0.353593 -3.819785e-06 0.000000e+00 2.193219e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1177 1194 +CG2_Lyso_149 N_Lyso_152 1 0.000000e+00 2.867235e-06 ; 0.345241 -2.867235e-06 0.000000e+00 1.938205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1195 CG2_Lyso_149 CA_Lyso_152 1 0.000000e+00 9.351592e-06 ; 0.380984 -9.351592e-06 4.821577e-03 8.867550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1196 CG2_Lyso_149 CB_Lyso_152 1 1.461080e-02 2.319767e-04 ; 0.501335 2.300613e-01 6.252766e-01 7.472330e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1197 CG2_Lyso_149 OG1_Lyso_152 1 1.569733e-03 7.008377e-06 ; 0.405787 8.789704e-02 2.007693e-02 3.699510e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1177 1198 -CG2_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.248265e-06 ; 0.380632 -9.248265e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1199 -CG2_Lyso_149 N_Lyso_153 1 0.000000e+00 4.582381e-06 ; 0.358997 -4.582381e-06 1.791250e-05 3.257925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1202 +CG2_Lyso_149 CG2_Lyso_152 1 0.000000e+00 8.218799e-06 ; 0.376907 -8.218799e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1199 CG2_Lyso_149 CA_Lyso_153 1 1.290559e-02 2.602201e-04 ; 0.521708 1.600128e-01 3.704092e-02 1.703960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1203 CG2_Lyso_149 CB_Lyso_153 1 9.708885e-03 9.857782e-05 ; 0.465338 2.390559e-01 3.113779e-01 3.129712e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1204 CG2_Lyso_149 CE1_Lyso_161 1 5.128299e-03 2.196889e-05 ; 0.403001 2.992806e-01 4.567818e-01 1.249350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1269 @@ -57551,7 +66348,10 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- C_Lyso_149 N_Lyso_151 1 0.000000e+00 8.288015e-07 ; 0.311318 -8.288015e-07 1.000000e+00 9.873600e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1178 1188 C_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.320102e-06 ; 0.357238 -4.320102e-06 9.999827e-01 9.050246e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1189 C_Lyso_149 CB_Lyso_151 1 0.000000e+00 1.620704e-05 ; 0.398849 -1.620704e-05 9.602173e-01 3.465232e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1190 + C_Lyso_149 OG1_Lyso_151 1 0.000000e+00 7.864393e-07 ; 0.309960 -7.864393e-07 0.000000e+00 5.200143e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1178 1191 + C_Lyso_149 CG2_Lyso_151 1 0.000000e+00 4.195975e-06 ; 0.356371 -4.195975e-06 0.000000e+00 1.719153e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1178 1192 C_Lyso_149 C_Lyso_151 1 3.561270e-03 1.592345e-05 ; 0.405887 1.991190e-01 9.941762e-01 2.154923e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1178 1193 + C_Lyso_149 O_Lyso_151 1 0.000000e+00 4.467440e-07 ; 0.295691 -4.467440e-07 0.000000e+00 2.008098e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1178 1194 C_Lyso_149 N_Lyso_152 1 1.979566e-03 2.975424e-06 ; 0.338452 3.292541e-01 1.000000e+00 1.771875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1178 1195 C_Lyso_149 CA_Lyso_152 1 4.808443e-03 1.878719e-05 ; 0.396865 3.076714e-01 9.999753e-01 2.684035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1196 C_Lyso_149 CB_Lyso_152 1 3.307637e-03 9.147334e-06 ; 0.374653 2.990069e-01 9.999980e-01 3.171080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1197 @@ -57564,12 +66364,15 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- O_Lyso_149 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1179 O_Lyso_149 CB_Lyso_150 1 0.000000e+00 2.632603e-05 ; 0.415303 -2.632603e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1182 O_Lyso_149 CG1_Lyso_150 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.295230e-01 4.928784e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1179 1183 + O_Lyso_149 CG2_Lyso_150 1 0.000000e+00 4.356113e-06 ; 0.357485 -4.356113e-06 0.000000e+00 2.417276e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1184 O_Lyso_149 CD_Lyso_150 1 0.000000e+00 2.308931e-05 ; 0.410788 -2.308931e-05 1.628849e-01 1.238935e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1185 O_Lyso_149 C_Lyso_150 1 0.000000e+00 4.551987e-07 ; 0.296153 -4.551987e-07 1.000000e+00 9.952819e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1186 O_Lyso_149 O_Lyso_150 1 0.000000e+00 1.508723e-06 ; 0.327253 -1.508723e-06 9.999960e-01 9.550660e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1179 1187 O_Lyso_149 N_Lyso_151 1 0.000000e+00 1.895733e-06 ; 0.333540 -1.895733e-06 1.000000e+00 8.243541e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1188 O_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.515871e-06 ; 0.358560 -4.515871e-06 1.000000e+00 6.593842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1189 O_Lyso_149 CB_Lyso_151 1 0.000000e+00 4.581758e-05 ; 0.434930 -4.581758e-05 9.364593e-02 3.822270e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1190 + O_Lyso_149 OG1_Lyso_151 1 0.000000e+00 8.292447e-07 ; 0.311332 -8.292447e-07 0.000000e+00 1.073850e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1179 1191 + O_Lyso_149 CG2_Lyso_151 1 0.000000e+00 3.277047e-06 ; 0.349106 -3.277047e-06 0.000000e+00 2.509110e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1192 O_Lyso_149 C_Lyso_151 1 1.835742e-03 3.677071e-06 ; 0.355044 2.291191e-01 9.771563e-01 1.189110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1193 O_Lyso_149 O_Lyso_151 1 3.285004e-03 2.039377e-05 ; 0.428707 1.322861e-01 5.948397e-01 4.665395e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1179 1194 O_Lyso_149 N_Lyso_152 1 5.568868e-04 2.473923e-07 ; 0.276229 3.133918e-01 1.000000e+00 2.404325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1195 @@ -57582,7 +66385,6 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- O_Lyso_149 N_Lyso_153 1 3.660600e-04 9.852933e-08 ; 0.254099 3.400000e-01 1.000000e+00 1.013925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1202 O_Lyso_149 CA_Lyso_153 1 2.135006e-03 3.351669e-06 ; 0.340913 3.399986e-01 9.999727e-01 1.970225e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1203 O_Lyso_149 CB_Lyso_153 1 1.132485e-03 9.430482e-07 ; 0.306726 3.399940e-01 9.998850e-01 2.403025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1204 - O_Lyso_149 C_Lyso_153 1 0.000000e+00 1.150734e-06 ; 0.319949 -1.150734e-06 1.111950e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1205 O_Lyso_149 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1206 O_Lyso_149 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1217 O_Lyso_149 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1224 @@ -57599,7 +66401,10 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- N_Lyso_150 CD_Lyso_150 1 0.000000e+00 5.171219e-06 ; 0.362632 -5.171219e-06 9.999703e-01 9.401854e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1180 1185 N_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.491463e-06 ; 0.350954 -3.491463e-06 9.999721e-01 9.999564e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1189 N_Lyso_150 CB_Lyso_151 1 2.729452e-03 2.420203e-05 ; 0.454949 7.695541e-02 9.731843e-01 2.213507e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1190 + N_Lyso_150 OG1_Lyso_151 1 0.000000e+00 3.077613e-07 ; 0.286649 -3.077613e-07 0.000000e+00 1.803076e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1180 1191 + N_Lyso_150 CG2_Lyso_151 1 0.000000e+00 1.771964e-06 ; 0.331669 -1.771964e-06 0.000000e+00 5.643328e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1180 1192 N_Lyso_150 C_Lyso_151 1 3.148488e-03 1.577485e-05 ; 0.413660 1.571010e-01 3.968197e-01 1.930655e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1180 1193 + N_Lyso_150 O_Lyso_151 1 0.000000e+00 1.655042e-07 ; 0.272208 -1.655042e-07 0.000000e+00 8.554250e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1180 1194 N_Lyso_150 N_Lyso_152 1 4.149654e-03 1.318929e-05 ; 0.383444 3.263941e-01 7.696539e-01 9.803625e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1180 1195 N_Lyso_150 CA_Lyso_152 1 1.337738e-02 1.371146e-04 ; 0.466071 3.262863e-01 7.680591e-01 3.117275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1196 N_Lyso_150 CB_Lyso_152 1 1.312271e-02 1.354961e-04 ; 0.466642 3.177314e-01 6.514810e-01 5.591825e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1197 @@ -57615,7 +66420,9 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- CA_Lyso_150 CA_Lyso_152 1 0.000000e+00 1.784606e-05 ; 0.402064 -1.784606e-05 9.999962e-01 4.790747e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1196 CA_Lyso_150 CB_Lyso_152 1 7.197870e-03 1.433168e-04 ; 0.520614 9.037556e-02 9.996135e-01 1.756168e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1197 CA_Lyso_150 OG1_Lyso_152 1 0.000000e+00 4.378068e-05 ; 0.433285 -4.378068e-05 9.601997e-03 4.333177e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1181 1198 + CA_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.788899e-05 ; 0.402145 -1.788899e-05 0.000000e+00 9.373585e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1181 1199 CA_Lyso_150 C_Lyso_152 1 1.167543e-02 1.462413e-04 ; 0.481910 2.330320e-01 8.702313e-01 9.821832e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1181 1200 + CA_Lyso_150 O_Lyso_152 1 0.000000e+00 1.871570e-06 ; 0.333184 -1.871570e-06 0.000000e+00 1.472576e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1181 1201 CA_Lyso_150 N_Lyso_153 1 5.158276e-03 2.148146e-05 ; 0.401107 3.096602e-01 9.999819e-01 2.583275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1181 1202 CA_Lyso_150 CA_Lyso_153 1 8.382691e-03 6.756061e-05 ; 0.447767 2.600240e-01 1.000000e+00 6.714088e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1203 CA_Lyso_150 CB_Lyso_153 1 3.648475e-03 1.222403e-05 ; 0.386827 2.722378e-01 9.999986e-01 5.307815e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1181 1204 @@ -57632,44 +66439,63 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- CB_Lyso_150 OG1_Lyso_151 1 3.408144e-03 2.724812e-05 ; 0.447167 1.065711e-01 5.397593e-01 6.943661e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1182 1191 CB_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.987363e-05 ; 0.444737 -5.987363e-05 4.138920e-02 1.885368e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1192 CB_Lyso_150 C_Lyso_151 1 0.000000e+00 4.560488e-05 ; 0.434761 -4.560488e-05 7.954443e-01 9.092623e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1193 + CB_Lyso_150 O_Lyso_151 1 0.000000e+00 4.534261e-06 ; 0.358681 -4.534261e-06 0.000000e+00 5.379215e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1182 1194 CB_Lyso_150 N_Lyso_152 1 0.000000e+00 5.440387e-06 ; 0.364169 -5.440387e-06 4.783660e-03 1.712917e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1195 CB_Lyso_150 CA_Lyso_152 1 0.000000e+00 5.573250e-05 ; 0.442088 -5.573250e-05 2.372882e-03 3.031882e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1196 - CB_Lyso_150 N_Lyso_153 1 0.000000e+00 9.124497e-06 ; 0.380205 -9.124497e-06 1.195708e-03 4.558705e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1202 + CB_Lyso_150 CB_Lyso_152 1 0.000000e+00 6.094561e-05 ; 0.445395 -6.094561e-05 0.000000e+00 1.666706e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1197 + CB_Lyso_150 OG1_Lyso_152 1 0.000000e+00 6.694601e-06 ; 0.370519 -6.694601e-06 0.000000e+00 6.515721e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1182 1198 + CB_Lyso_150 CG2_Lyso_152 1 0.000000e+00 2.349539e-05 ; 0.411385 -2.349539e-05 0.000000e+00 1.089565e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1199 + CB_Lyso_150 C_Lyso_152 1 0.000000e+00 6.924765e-06 ; 0.371564 -6.924765e-06 0.000000e+00 2.507828e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1200 + CB_Lyso_150 O_Lyso_152 1 0.000000e+00 3.848284e-06 ; 0.353812 -3.848284e-06 0.000000e+00 3.230359e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1182 1201 + CB_Lyso_150 N_Lyso_153 1 0.000000e+00 8.908543e-06 ; 0.379447 -8.908543e-06 1.195708e-03 4.558705e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1202 CB_Lyso_150 CA_Lyso_153 1 2.358059e-02 6.925637e-04 ; 0.555458 2.007194e-01 6.280599e-01 1.320062e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1203 CB_Lyso_150 CB_Lyso_153 1 1.219167e-02 1.621710e-04 ; 0.486764 2.291358e-01 7.719587e-01 9.391022e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1204 - CB_Lyso_150 N_Lyso_154 1 0.000000e+00 1.815434e-05 ; 0.402638 -1.815434e-05 1.550000e-07 2.587000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1207 CB_Lyso_150 CA_Lyso_154 1 2.075590e-02 7.278674e-04 ; 0.572117 1.479691e-01 2.484294e-02 3.825225e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1208 CB_Lyso_150 CB_Lyso_154 1 2.469460e-02 5.432904e-04 ; 0.529344 2.806158e-01 3.189539e-01 5.974750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1209 CB_Lyso_150 CG_Lyso_154 1 1.030441e-02 1.761191e-04 ; 0.507533 1.507231e-01 2.619501e-02 1.152045e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1210 CB_Lyso_150 CD_Lyso_154 1 8.911951e-03 1.373104e-04 ; 0.498833 1.446046e-01 3.181149e-02 1.968462e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1211 - CB_Lyso_150 NE_Lyso_154 1 0.000000e+00 8.904484e-06 ; 0.379432 -8.904484e-06 4.570250e-04 6.717925e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1212 CB_Lyso_150 CZ_Lyso_154 1 4.916510e-03 6.489158e-05 ; 0.486133 9.312485e-02 9.641070e-03 1.606510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1213 CB_Lyso_150 NH1_Lyso_154 1 5.356040e-03 4.314608e-05 ; 0.447730 1.662211e-01 3.529677e-02 1.434255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1214 CB_Lyso_150 NH2_Lyso_154 1 5.356040e-03 4.314608e-05 ; 0.447730 1.662211e-01 3.529677e-02 1.434255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1215 CG1_Lyso_150 O_Lyso_150 1 0.000000e+00 1.394032e-05 ; 0.393873 -1.394032e-05 9.949257e-01 9.826912e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1187 CG1_Lyso_150 N_Lyso_151 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.992201e-01 9.864271e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1188 CG1_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.147400e-04 ; 0.510696 -3.147400e-04 5.408019e-01 6.672879e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1189 -CG1_Lyso_150 CB_Lyso_151 1 0.000000e+00 4.423045e-05 ; 0.433654 -4.423045e-05 6.633250e-05 1.918327e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1190 -CG1_Lyso_150 N_Lyso_153 1 0.000000e+00 7.368859e-06 ; 0.373494 -7.368859e-06 3.407500e-06 2.436190e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1202 +CG1_Lyso_150 CB_Lyso_151 1 0.000000e+00 2.926169e-05 ; 0.418978 -2.926169e-05 6.633250e-05 1.918327e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1190 +CG1_Lyso_150 OG1_Lyso_151 1 0.000000e+00 2.693154e-06 ; 0.343443 -2.693154e-06 0.000000e+00 3.618116e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1183 1191 +CG1_Lyso_150 CG2_Lyso_151 1 0.000000e+00 1.180355e-05 ; 0.388449 -1.180355e-05 0.000000e+00 4.026102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1192 +CG1_Lyso_150 C_Lyso_151 1 0.000000e+00 6.386028e-06 ; 0.369065 -6.386028e-06 0.000000e+00 2.313559e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1193 +CG1_Lyso_150 O_Lyso_151 1 0.000000e+00 3.886257e-06 ; 0.354101 -3.886257e-06 0.000000e+00 1.718880e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1194 +CG1_Lyso_150 N_Lyso_152 1 0.000000e+00 2.937541e-06 ; 0.345938 -2.937541e-06 0.000000e+00 4.900044e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1195 +CG1_Lyso_150 CA_Lyso_152 1 0.000000e+00 2.622782e-05 ; 0.415174 -2.622782e-05 0.000000e+00 1.136043e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1196 +CG1_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.070106e-05 ; 0.420658 -3.070106e-05 0.000000e+00 6.806529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1197 +CG1_Lyso_150 OG1_Lyso_152 1 0.000000e+00 5.068152e-06 ; 0.362024 -5.068152e-06 0.000000e+00 2.894145e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1183 1198 +CG1_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.527906e-05 ; 0.396894 -1.527906e-05 0.000000e+00 4.958267e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1199 +CG1_Lyso_150 C_Lyso_152 1 0.000000e+00 3.296981e-06 ; 0.349282 -3.296981e-06 0.000000e+00 1.182916e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1200 +CG1_Lyso_150 O_Lyso_152 1 0.000000e+00 2.760923e-06 ; 0.344155 -2.760923e-06 0.000000e+00 1.593366e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1201 +CG1_Lyso_150 N_Lyso_153 1 0.000000e+00 3.971167e-06 ; 0.354740 -3.971167e-06 3.407500e-06 2.436190e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1202 CG1_Lyso_150 CA_Lyso_153 1 5.979473e-03 1.122072e-04 ; 0.515497 7.966090e-02 3.840734e-02 8.292592e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1203 CG1_Lyso_150 CB_Lyso_153 1 4.811308e-03 3.475982e-05 ; 0.439679 1.664902e-01 1.738367e-01 7.059717e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1204 -CG1_Lyso_150 C_Lyso_153 1 0.000000e+00 1.289623e-05 ; 0.391326 -1.289623e-05 1.640000e-06 1.871750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1205 CG1_Lyso_150 CA_Lyso_154 1 7.832199e-03 1.829051e-04 ; 0.534635 8.384584e-02 7.233140e-03 4.309350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1208 CG1_Lyso_150 CB_Lyso_154 1 6.613440e-03 9.000609e-05 ; 0.488623 1.214851e-01 1.492371e-02 4.743150e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1209 -CG1_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.639473e-05 ; 0.399232 -1.639473e-05 1.015757e-03 1.523002e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1211 -CG1_Lyso_150 CZ_Lyso_154 1 0.000000e+00 1.205260e-05 ; 0.389126 -1.205260e-05 3.920000e-06 1.150398e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1213 -CG1_Lyso_150 NH1_Lyso_154 1 0.000000e+00 4.558202e-06 ; 0.358839 -4.558202e-06 5.000725e-04 2.403555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1214 -CG1_Lyso_150 NH2_Lyso_154 1 0.000000e+00 4.558202e-06 ; 0.358839 -4.558202e-06 5.000725e-04 2.403555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1215 +CG1_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.556969e-05 ; 0.397518 -1.556969e-05 1.015757e-03 1.523002e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1211 CG2_Lyso_150 O_Lyso_150 1 0.000000e+00 2.483587e-06 ; 0.341133 -2.483587e-06 1.000000e+00 9.329244e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1187 CG2_Lyso_150 N_Lyso_151 1 0.000000e+00 3.509239e-06 ; 0.351103 -3.509239e-06 9.999931e-01 9.903666e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1188 CG2_Lyso_150 CA_Lyso_151 1 0.000000e+00 2.124845e-05 ; 0.407953 -2.124845e-05 9.999874e-01 8.371087e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1189 CG2_Lyso_150 CB_Lyso_151 1 0.000000e+00 3.179309e-05 ; 0.421885 -3.179309e-05 8.681431e-01 4.148781e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1190 CG2_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.025312e-05 ; 0.383918 -1.025312e-05 1.748160e-01 5.298227e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1184 1191 CG2_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.291977e-05 ; 0.423111 -3.291977e-05 3.237333e-02 6.461209e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1192 -CG2_Lyso_150 C_Lyso_151 1 0.000000e+00 6.138754e-06 ; 0.367852 -6.138754e-06 6.767500e-04 5.102257e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1193 +CG2_Lyso_150 C_Lyso_151 1 0.000000e+00 5.592849e-06 ; 0.365008 -5.592849e-06 6.767500e-04 5.102257e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1193 +CG2_Lyso_150 O_Lyso_151 1 0.000000e+00 3.235762e-06 ; 0.348737 -3.235762e-06 0.000000e+00 3.916907e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1194 +CG2_Lyso_150 N_Lyso_152 1 0.000000e+00 3.078235e-06 ; 0.347290 -3.078235e-06 0.000000e+00 1.259928e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1195 +CG2_Lyso_150 CA_Lyso_152 1 0.000000e+00 2.442892e-05 ; 0.412723 -2.442892e-05 0.000000e+00 2.417342e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1196 +CG2_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.206065e-05 ; 0.422180 -3.206065e-05 0.000000e+00 1.344226e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1197 +CG2_Lyso_150 OG1_Lyso_152 1 0.000000e+00 7.490740e-06 ; 0.374005 -7.490740e-06 0.000000e+00 5.892697e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1184 1198 +CG2_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.851850e-05 ; 0.403305 -1.851850e-05 0.000000e+00 9.234837e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1199 +CG2_Lyso_150 C_Lyso_152 1 0.000000e+00 3.748105e-06 ; 0.353035 -3.748105e-06 0.000000e+00 2.718039e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1200 +CG2_Lyso_150 O_Lyso_152 1 0.000000e+00 5.098092e-06 ; 0.362202 -5.098092e-06 0.000000e+00 2.880533e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1201 +CG2_Lyso_150 N_Lyso_153 1 0.000000e+00 1.489751e-06 ; 0.326908 -1.489751e-06 0.000000e+00 5.866515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1202 CG2_Lyso_150 CA_Lyso_153 1 0.000000e+00 2.323916e-04 ; 0.497949 -2.323916e-04 2.168314e-02 1.262643e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1203 CG2_Lyso_150 CB_Lyso_153 1 4.950847e-03 4.947784e-05 ; 0.464111 1.238478e-01 9.598120e-02 8.855105e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1204 -CG2_Lyso_150 N_Lyso_154 1 0.000000e+00 3.192169e-06 ; 0.348343 -3.192169e-06 4.934725e-04 1.495500e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1207 CG2_Lyso_150 CA_Lyso_154 1 1.878440e-02 3.650555e-04 ; 0.518514 2.416438e-01 1.506745e-01 7.252075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1208 CG2_Lyso_150 CB_Lyso_154 1 1.228156e-02 1.161854e-04 ; 0.459885 3.245602e-01 7.429672e-01 1.326067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1184 1209 CG2_Lyso_150 CG_Lyso_154 1 4.429939e-03 2.676994e-05 ; 0.426784 1.832686e-01 7.771095e-02 2.285132e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1184 1210 @@ -57682,20 +66508,37 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CD_Lyso_150 O_Lyso_150 1 0.000000e+00 5.390411e-06 ; 0.363889 -5.390411e-06 2.388338e-01 2.349512e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1187 CD_Lyso_150 N_Lyso_151 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.283885e-03 2.407691e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1188 CD_Lyso_150 CA_Lyso_151 1 0.000000e+00 1.987699e-05 ; 0.405691 -1.987699e-05 2.518400e-03 1.554546e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1189 - CD_Lyso_150 N_Lyso_153 1 0.000000e+00 3.874475e-06 ; 0.354012 -3.874475e-06 9.693250e-05 1.094762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1202 + CD_Lyso_150 CB_Lyso_151 1 0.000000e+00 1.674551e-05 ; 0.399937 -1.674551e-05 0.000000e+00 4.522272e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1190 + CD_Lyso_150 OG1_Lyso_151 1 0.000000e+00 2.163982e-06 ; 0.337239 -2.163982e-06 0.000000e+00 1.288696e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1185 1191 + CD_Lyso_150 CG2_Lyso_151 1 0.000000e+00 6.227706e-06 ; 0.368293 -6.227706e-06 0.000000e+00 1.527640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1192 + CD_Lyso_150 C_Lyso_151 1 0.000000e+00 3.205717e-06 ; 0.348466 -3.205717e-06 0.000000e+00 3.809891e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1193 + CD_Lyso_150 O_Lyso_151 1 0.000000e+00 2.390920e-06 ; 0.340053 -2.390920e-06 0.000000e+00 5.853021e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1194 + CD_Lyso_150 N_Lyso_152 1 0.000000e+00 1.564069e-06 ; 0.328237 -1.564069e-06 0.000000e+00 7.547612e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1195 + CD_Lyso_150 CA_Lyso_152 1 0.000000e+00 1.471802e-05 ; 0.395659 -1.471802e-05 0.000000e+00 3.482445e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1196 + CD_Lyso_150 CB_Lyso_152 1 0.000000e+00 2.119343e-05 ; 0.407865 -2.119343e-05 0.000000e+00 3.829123e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1197 + CD_Lyso_150 OG1_Lyso_152 1 0.000000e+00 3.784293e-06 ; 0.353318 -3.784293e-06 0.000000e+00 2.051185e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1185 1198 + CD_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.267418e-05 ; 0.390760 -1.267418e-05 0.000000e+00 2.868422e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1199 + CD_Lyso_150 C_Lyso_152 1 0.000000e+00 1.821547e-06 ; 0.332432 -1.821547e-06 0.000000e+00 6.181930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1200 + CD_Lyso_150 O_Lyso_152 1 0.000000e+00 2.846825e-06 ; 0.345035 -2.846825e-06 0.000000e+00 1.207917e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1201 CD_Lyso_150 CA_Lyso_153 1 9.022245e-03 1.317047e-04 ; 0.494365 1.545141e-01 1.357652e-01 6.942542e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1203 CD_Lyso_150 CB_Lyso_153 1 2.333151e-03 6.957886e-06 ; 0.379393 1.955909e-01 2.647140e-01 6.140865e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1204 - CD_Lyso_150 C_Lyso_153 1 0.000000e+00 4.907572e-06 ; 0.361054 -4.907572e-06 1.120822e-03 2.619125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1205 - CD_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.319525e-05 ; 0.392074 -1.319525e-05 1.063737e-03 2.754755e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1210 - CD_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.518765e-05 ; 0.396696 -1.518765e-05 4.356650e-04 3.498065e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1211 + CD_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.266091e-05 ; 0.390726 -1.266091e-05 1.063737e-03 2.754755e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1210 + CD_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.308153e-05 ; 0.391791 -1.308153e-05 4.356650e-04 3.498065e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1211 + CD_Lyso_150 NE_Lyso_154 1 0.000000e+00 2.848513e-06 ; 0.345052 -2.848513e-06 0.000000e+00 1.853557e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1212 + CD_Lyso_150 CZ_Lyso_154 1 0.000000e+00 5.352330e-06 ; 0.363674 -5.352330e-06 0.000000e+00 3.428572e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1213 + CD_Lyso_150 NH1_Lyso_154 1 0.000000e+00 3.002776e-06 ; 0.346572 -3.002776e-06 0.000000e+00 2.677967e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1214 + CD_Lyso_150 NH2_Lyso_154 1 0.000000e+00 3.002776e-06 ; 0.346572 -3.002776e-06 0.000000e+00 2.677967e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1215 + CD_Lyso_150 CG2_Lyso_155 1 0.000000e+00 8.693881e-06 ; 0.378676 -8.693881e-06 0.000000e+00 1.552852e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1222 C_Lyso_150 OG1_Lyso_151 1 0.000000e+00 6.518782e-06 ; 0.369698 -6.518782e-06 9.999560e-01 8.328387e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1191 C_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.520320e-05 ; 0.441737 -5.520320e-05 9.832189e-01 9.872551e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1192 C_Lyso_150 O_Lyso_151 1 0.000000e+00 4.468806e-06 ; 0.358247 -4.468806e-06 1.000000e+00 9.497284e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1186 1194 C_Lyso_150 N_Lyso_152 1 0.000000e+00 8.283431e-07 ; 0.311304 -8.283431e-07 1.000000e+00 9.915323e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1195 C_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.794594e-06 ; 0.353398 -3.794594e-06 1.000000e+00 9.258159e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1196 C_Lyso_150 CB_Lyso_152 1 0.000000e+00 1.415099e-05 ; 0.394365 -1.415099e-05 9.936739e-01 3.497951e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1197 - C_Lyso_150 OG1_Lyso_152 1 0.000000e+00 1.296378e-06 ; 0.323143 -1.296378e-06 9.024000e-05 5.861222e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1198 + C_Lyso_150 OG1_Lyso_152 1 0.000000e+00 8.127937e-07 ; 0.310812 -8.127937e-07 9.024000e-05 5.861222e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1198 + C_Lyso_150 CG2_Lyso_152 1 0.000000e+00 4.153967e-06 ; 0.356073 -4.153967e-06 0.000000e+00 1.690443e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1199 C_Lyso_150 C_Lyso_152 1 3.254155e-03 1.392425e-05 ; 0.402923 1.901274e-01 9.956765e-01 2.565838e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1186 1200 + C_Lyso_150 O_Lyso_152 1 0.000000e+00 4.250880e-07 ; 0.294469 -4.250880e-07 0.000000e+00 1.992609e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1186 1201 C_Lyso_150 N_Lyso_153 1 1.574373e-03 2.402876e-06 ; 0.339316 2.578837e-01 1.000000e+00 6.996372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1202 C_Lyso_150 CA_Lyso_153 1 4.138270e-03 1.691011e-05 ; 0.399842 2.531810e-01 9.999867e-01 7.658925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1203 C_Lyso_150 CB_Lyso_153 1 3.382391e-03 1.053867e-05 ; 0.382173 2.713950e-01 9.987634e-01 5.387932e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1204 @@ -57705,19 +66548,20 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- C_Lyso_150 CB_Lyso_154 1 5.081194e-03 1.898431e-05 ; 0.393917 3.399983e-01 9.999674e-01 1.812275e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1209 C_Lyso_150 CG_Lyso_154 1 2.934482e-03 1.165681e-05 ; 0.397962 1.846815e-01 5.035091e-02 1.873450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1210 C_Lyso_150 CD_Lyso_154 1 3.287154e-03 1.540492e-05 ; 0.409078 1.753560e-01 4.207991e-02 2.364550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1211 - C_Lyso_150 NE_Lyso_154 1 0.000000e+00 1.803110e-06 ; 0.332151 -1.803110e-06 4.007925e-04 3.216750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1212 C_Lyso_150 CZ_Lyso_154 1 3.249334e-03 1.899688e-05 ; 0.424438 1.389461e-01 2.088325e-02 4.999500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1186 1213 C_Lyso_150 NH1_Lyso_154 1 1.903052e-03 5.446735e-06 ; 0.376803 1.662283e-01 3.530161e-02 1.521400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1214 C_Lyso_150 NH2_Lyso_154 1 1.903052e-03 5.446735e-06 ; 0.376803 1.662283e-01 3.530161e-02 1.521400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1215 O_Lyso_150 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1187 O_Lyso_150 CB_Lyso_151 1 0.000000e+00 1.354926e-05 ; 0.392940 -1.354926e-05 1.000000e+00 9.999976e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1190 - O_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.282679e-06 ; 0.322857 -1.282679e-06 1.683725e-04 6.687408e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1191 + O_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.163432e-06 ; 0.320242 -1.163432e-06 1.683725e-04 6.687408e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1191 O_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.543774e-02 3.112802e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1187 1192 O_Lyso_150 C_Lyso_151 1 0.000000e+00 4.611884e-07 ; 0.296476 -4.611884e-07 1.000000e+00 9.981897e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1193 O_Lyso_150 O_Lyso_151 1 0.000000e+00 1.777378e-06 ; 0.331753 -1.777378e-06 1.000000e+00 9.677575e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1187 1194 O_Lyso_150 N_Lyso_152 1 0.000000e+00 1.680978e-06 ; 0.330215 -1.680978e-06 1.000000e+00 8.606991e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1195 O_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.962239e-06 ; 0.354673 -3.962239e-06 9.997288e-01 7.076138e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1196 O_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.589825e-05 ; 0.426176 -3.589825e-05 1.996186e-01 3.943042e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1197 + O_Lyso_150 OG1_Lyso_152 1 0.000000e+00 9.045902e-07 ; 0.313596 -9.045902e-07 0.000000e+00 1.175220e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1198 + O_Lyso_150 CG2_Lyso_152 1 0.000000e+00 3.064550e-06 ; 0.347161 -3.064550e-06 0.000000e+00 2.542103e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1187 1199 O_Lyso_150 C_Lyso_152 1 1.536740e-03 2.883740e-06 ; 0.351204 2.047316e-01 9.841931e-01 1.914892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1200 O_Lyso_150 O_Lyso_152 1 2.915036e-03 1.736912e-05 ; 0.425784 1.223066e-01 6.077279e-01 5.775587e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1187 1201 O_Lyso_150 N_Lyso_153 1 4.593744e-04 2.099557e-07 ; 0.277541 2.512730e-01 1.000000e+00 7.945445e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1202 @@ -57730,13 +66574,10 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- O_Lyso_150 CB_Lyso_154 1 9.495421e-04 6.629634e-07 ; 0.297849 3.400000e-01 1.000000e+00 4.014625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1209 O_Lyso_150 CG_Lyso_154 1 1.678344e-03 2.385859e-06 ; 0.335321 2.951597e-01 4.219594e-01 4.247050e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1210 O_Lyso_150 CD_Lyso_154 1 1.503704e-03 2.825141e-06 ; 0.351274 2.000896e-01 6.772874e-02 4.091725e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1211 - O_Lyso_150 NE_Lyso_154 1 0.000000e+00 5.303003e-07 ; 0.299946 -5.303003e-07 7.252225e-04 1.673575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1212 O_Lyso_150 CZ_Lyso_154 1 1.272674e-03 4.297607e-06 ; 0.387333 9.422103e-02 8.831450e-03 1.968650e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1213 O_Lyso_150 NH1_Lyso_154 1 8.955830e-04 1.552367e-06 ; 0.346589 1.291687e-01 1.730169e-02 2.256600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1214 O_Lyso_150 NH2_Lyso_154 1 8.955830e-04 1.552367e-06 ; 0.346589 1.291687e-01 1.730169e-02 2.256600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1215 - O_Lyso_150 C_Lyso_154 1 0.000000e+00 8.405153e-07 ; 0.311682 -8.405153e-07 1.294180e-03 3.437500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1216 O_Lyso_150 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1217 - O_Lyso_150 N_Lyso_155 1 0.000000e+00 8.286558e-07 ; 0.311313 -8.286558e-07 1.242000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1218 O_Lyso_150 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1224 O_Lyso_150 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1228 O_Lyso_150 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1235 @@ -57750,8 +66591,10 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- O_Lyso_150 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1187 1284 N_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.207155e-06 ; 0.348479 -3.207155e-06 9.999883e-01 9.999351e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1196 N_Lyso_151 CB_Lyso_152 1 2.634402e-03 2.172959e-05 ; 0.449498 7.984590e-02 9.940213e-01 2.138581e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1197 - N_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.000041e-06 ; 0.316229 -1.000041e-06 1.630000e-06 1.884761e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1188 1198 + N_Lyso_151 OG1_Lyso_152 1 0.000000e+00 3.127650e-07 ; 0.287035 -3.127650e-07 1.630000e-06 1.884761e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1188 1198 + N_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.751851e-06 ; 0.331353 -1.751851e-06 0.000000e+00 5.361399e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1188 1199 N_Lyso_151 C_Lyso_152 1 3.292719e-03 1.659601e-05 ; 0.414071 1.633224e-01 3.653692e-01 1.577071e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1188 1200 + N_Lyso_151 O_Lyso_152 1 0.000000e+00 5.763489e-07 ; 0.302035 -5.763489e-07 0.000000e+00 5.363010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1188 1201 N_Lyso_151 N_Lyso_153 1 3.879289e-03 1.294428e-05 ; 0.386564 2.906472e-01 6.600664e-01 2.458425e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1202 N_Lyso_151 CA_Lyso_153 1 1.346035e-02 1.432631e-04 ; 0.469007 3.161682e-01 6.321768e-01 9.390525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1203 N_Lyso_151 N_Lyso_154 1 2.908643e-03 1.135433e-05 ; 0.396806 1.862770e-01 5.192074e-02 5.400000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1207 @@ -57759,7 +66602,6 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- N_Lyso_151 CB_Lyso_154 1 7.630722e-03 4.415347e-05 ; 0.423708 3.296905e-01 8.200572e-01 5.456000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1209 N_Lyso_151 CG_Lyso_154 1 2.758893e-03 1.297699e-05 ; 0.409330 1.466343e-01 2.421298e-02 5.150000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1210 N_Lyso_151 CD_Lyso_154 1 2.404293e-03 1.074745e-05 ; 0.405869 1.344651e-01 1.915801e-02 9.611250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1211 - N_Lyso_151 NE_Lyso_154 1 0.000000e+00 1.946515e-06 ; 0.334276 -1.946515e-06 4.800000e-07 4.395000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1212 N_Lyso_151 CZ_Lyso_154 1 2.394280e-03 1.003111e-05 ; 0.401509 1.428700e-01 2.252113e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1188 1213 N_Lyso_151 NH1_Lyso_154 1 1.425780e-03 2.914877e-06 ; 0.356255 1.743512e-01 4.127411e-02 1.082100e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1214 N_Lyso_151 NH2_Lyso_154 1 1.425780e-03 2.914877e-06 ; 0.356255 1.743512e-01 4.127411e-02 1.082100e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1215 @@ -57772,6 +66614,7 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CA_Lyso_151 CA_Lyso_153 1 0.000000e+00 2.656531e-05 ; 0.415617 -2.656531e-05 1.000000e+00 5.579869e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1203 CA_Lyso_151 CB_Lyso_153 1 0.000000e+00 4.234487e-05 ; 0.432083 -4.234487e-05 4.700601e-01 1.504368e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1204 CA_Lyso_151 C_Lyso_153 1 9.040145e-03 1.129794e-04 ; 0.481730 1.808388e-01 8.892827e-01 2.740156e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1189 1205 + CA_Lyso_151 O_Lyso_153 1 0.000000e+00 2.641474e-06 ; 0.342889 -2.641474e-06 0.000000e+00 3.866594e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1206 CA_Lyso_151 N_Lyso_154 1 4.771876e-03 1.822837e-05 ; 0.395376 3.122990e-01 9.999866e-01 2.455387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1189 1207 CA_Lyso_151 CA_Lyso_154 1 7.513901e-03 5.600201e-05 ; 0.441967 2.520388e-01 1.000000e+00 7.829225e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1208 CA_Lyso_151 CB_Lyso_154 1 3.266565e-03 9.794871e-06 ; 0.379738 2.723478e-01 1.000000e+00 5.296602e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1189 1209 @@ -57787,23 +66630,20 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CA_Lyso_151 CB_Lyso_155 1 2.318585e-02 3.957082e-04 ; 0.507410 3.396340e-01 9.929814e-01 1.118305e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1220 CA_Lyso_151 OG1_Lyso_155 1 9.475611e-03 7.082640e-05 ; 0.442179 3.169271e-01 6.414756e-01 5.000675e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1189 1221 CA_Lyso_151 CG2_Lyso_155 1 1.194135e-02 1.071529e-04 ; 0.455853 3.326925e-01 9.629693e-01 1.597020e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1222 - CA_Lyso_151 O_Lyso_157 1 0.000000e+00 8.224292e-06 ; 0.376928 -8.224292e-06 2.365000e-06 2.057500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1235 - CA_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.718714e-05 ; 0.454250 -7.718714e-05 4.513275e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1251 CA_Lyso_151 CB_Lyso_159 1 1.433265e-02 3.237261e-04 ; 0.531670 1.586410e-01 3.050617e-02 5.072000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1189 1252 - CA_Lyso_151 CG_Lyso_159 1 0.000000e+00 1.470362e-05 ; 0.395626 -1.470362e-05 6.295700e-04 3.736750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1189 1253 - CA_Lyso_151 OD1_Lyso_159 1 0.000000e+00 3.806909e-06 ; 0.353493 -3.806909e-06 6.064825e-04 1.161250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1189 1254 - CA_Lyso_151 OD2_Lyso_159 1 0.000000e+00 3.806909e-06 ; 0.353493 -3.806909e-06 6.064825e-04 1.161250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1189 1255 - CA_Lyso_151 N_Lyso_160 1 0.000000e+00 9.918020e-06 ; 0.382856 -9.918020e-06 1.904425e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1189 1258 CA_Lyso_151 CA_Lyso_160 1 3.441622e-02 9.280073e-04 ; 0.547602 3.190913e-01 6.687547e-01 3.009000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1259 CA_Lyso_151 CB_Lyso_160 1 1.026568e-02 7.779068e-05 ; 0.443190 3.386785e-01 9.748918e-01 8.270500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1260 - CA_Lyso_151 O_Lyso_160 1 0.000000e+00 5.714755e-06 ; 0.365665 -5.714755e-06 1.231925e-04 2.370750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1262 CB_Lyso_151 CA_Lyso_152 1 0.000000e+00 4.836691e-05 ; 0.436897 -4.836691e-05 9.999982e-01 9.999946e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1196 CB_Lyso_151 CB_Lyso_152 1 0.000000e+00 3.613966e-05 ; 0.426415 -3.613966e-05 9.999933e-01 9.986026e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1197 CB_Lyso_151 OG1_Lyso_152 1 3.200110e-03 2.443181e-05 ; 0.443743 1.047886e-01 6.713670e-01 8.938082e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1190 1198 CB_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.189777e-04 ; 0.470929 -1.189777e-04 3.407498e-02 2.093321e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1199 CB_Lyso_151 C_Lyso_152 1 0.000000e+00 4.944884e-05 ; 0.437703 -4.944884e-05 7.980218e-01 9.089536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1200 + CB_Lyso_151 O_Lyso_152 1 0.000000e+00 4.662608e-06 ; 0.359517 -4.662608e-06 0.000000e+00 4.951859e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1201 CB_Lyso_151 N_Lyso_153 1 0.000000e+00 7.548069e-06 ; 0.374242 -7.548069e-06 2.933355e-03 2.545121e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1202 CB_Lyso_151 CA_Lyso_153 1 0.000000e+00 6.526106e-05 ; 0.447941 -6.526106e-05 1.977017e-03 3.892917e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1203 + CB_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.397940e-05 ; 0.412085 -2.397940e-05 0.000000e+00 1.898711e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1204 + CB_Lyso_151 C_Lyso_153 1 0.000000e+00 9.553849e-06 ; 0.381664 -9.553849e-06 0.000000e+00 6.058607e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1205 + CB_Lyso_151 O_Lyso_153 1 0.000000e+00 6.776564e-06 ; 0.370895 -6.776564e-06 0.000000e+00 6.904298e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1206 CB_Lyso_151 N_Lyso_154 1 0.000000e+00 1.343658e-06 ; 0.324109 -1.343658e-06 4.987405e-03 7.871995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1207 CB_Lyso_151 CA_Lyso_154 1 2.009828e-02 5.764900e-04 ; 0.553272 1.751725e-01 7.360811e-01 2.529378e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1208 CB_Lyso_151 CB_Lyso_154 1 1.175956e-02 1.555099e-04 ; 0.486289 2.223126e-01 9.416894e-01 1.306313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1190 1209 @@ -57813,19 +66653,18 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CB_Lyso_151 CZ_Lyso_154 1 4.409078e-03 2.617252e-05 ; 0.425516 1.856906e-01 2.047217e-01 5.745825e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1213 CB_Lyso_151 NH1_Lyso_154 1 1.558597e-03 3.317151e-06 ; 0.358651 1.830807e-01 2.240331e-01 6.611687e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1214 CB_Lyso_151 NH2_Lyso_154 1 1.558597e-03 3.317151e-06 ; 0.358651 1.830807e-01 2.240331e-01 6.611687e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1215 - CB_Lyso_151 N_Lyso_155 1 0.000000e+00 7.930234e-06 ; 0.375786 -7.930234e-06 1.060180e-03 4.820775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1218 + CB_Lyso_151 C_Lyso_154 1 0.000000e+00 1.366066e-05 ; 0.393208 -1.366066e-05 0.000000e+00 1.955075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1216 + CB_Lyso_151 O_Lyso_154 1 0.000000e+00 4.459847e-06 ; 0.358187 -4.459847e-06 0.000000e+00 2.334545e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1217 CB_Lyso_151 CA_Lyso_155 1 2.124982e-02 7.340143e-04 ; 0.570679 1.537964e-01 6.230810e-02 3.230522e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1219 CB_Lyso_151 CB_Lyso_155 1 2.551097e-02 6.270925e-04 ; 0.539222 2.594552e-01 8.805529e-01 5.977172e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1220 CB_Lyso_151 OG1_Lyso_155 1 8.522294e-03 7.586772e-05 ; 0.455250 2.393294e-01 2.121549e-01 2.121212e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1190 1221 CB_Lyso_151 CG2_Lyso_155 1 1.110549e-02 1.232013e-04 ; 0.472258 2.502652e-01 9.069359e-01 7.347127e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1222 - CB_Lyso_151 N_Lyso_159 1 0.000000e+00 1.092074e-05 ; 0.385941 -1.092074e-05 8.010250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1250 CB_Lyso_151 CA_Lyso_159 1 2.870299e-02 8.022771e-04 ; 0.550892 2.567260e-01 2.014103e-01 8.824250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1251 CB_Lyso_151 CB_Lyso_159 1 1.579918e-02 2.296594e-04 ; 0.494017 2.717220e-01 2.687833e-01 1.905575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1190 1252 CB_Lyso_151 CG_Lyso_159 1 9.436477e-03 1.169883e-04 ; 0.481085 1.902906e-01 5.608964e-02 1.868775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1253 CB_Lyso_151 OD1_Lyso_159 1 3.358400e-03 1.688711e-05 ; 0.413908 1.669743e-01 3.581205e-02 1.320925e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1190 1254 CB_Lyso_151 OD2_Lyso_159 1 3.358400e-03 1.688711e-05 ; 0.413908 1.669743e-01 3.581205e-02 1.320925e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1190 1255 CB_Lyso_151 C_Lyso_159 1 1.063211e-02 1.407968e-04 ; 0.486402 2.007180e-01 6.855270e-02 8.125000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1256 - CB_Lyso_151 O_Lyso_159 1 0.000000e+00 4.780632e-06 ; 0.360266 -4.780632e-06 5.365500e-04 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1257 CB_Lyso_151 N_Lyso_160 1 9.600751e-03 7.615077e-05 ; 0.446575 3.026050e-01 4.869575e-01 1.575500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1258 CB_Lyso_151 CA_Lyso_160 1 1.140248e-02 9.572304e-05 ; 0.450820 3.395642e-01 9.916490e-01 1.677950e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1259 CB_Lyso_151 CB_Lyso_160 1 2.318878e-03 3.955774e-06 ; 0.345668 3.398320e-01 9.967716e-01 2.810275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1260 @@ -57835,15 +66674,24 @@ OG1_Lyso_151 N_Lyso_152 1 0.000000e+00 2.269446e-06 ; 0.338579 -2.269446e- OG1_Lyso_151 CA_Lyso_152 1 0.000000e+00 2.064108e-05 ; 0.406969 -2.064108e-05 4.274104e-02 4.758398e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1196 OG1_Lyso_151 CB_Lyso_152 1 0.000000e+00 2.777280e-05 ; 0.417159 -2.777280e-05 2.060885e-02 9.163945e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1197 OG1_Lyso_151 OG1_Lyso_152 1 0.000000e+00 2.707357e-07 ; 0.283604 -2.707357e-07 3.605257e-03 1.681460e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1191 1198 +OG1_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.863418e-06 ; 0.333063 -1.863418e-06 0.000000e+00 2.477009e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1199 +OG1_Lyso_151 C_Lyso_152 1 0.000000e+00 9.340973e-07 ; 0.314436 -9.340973e-07 0.000000e+00 1.185858e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1200 +OG1_Lyso_151 O_Lyso_152 1 0.000000e+00 7.696000e-07 ; 0.309401 -7.696000e-07 0.000000e+00 9.837509e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1191 1201 +OG1_Lyso_151 N_Lyso_153 1 0.000000e+00 7.220633e-07 ; 0.307762 -7.220633e-07 0.000000e+00 4.398723e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1202 +OG1_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.072530e-06 ; 0.362050 -5.072530e-06 0.000000e+00 6.803264e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1203 +OG1_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.893246e-06 ; 0.345501 -2.893246e-06 0.000000e+00 4.985603e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1204 +OG1_Lyso_151 C_Lyso_153 1 0.000000e+00 6.462047e-07 ; 0.304928 -6.462047e-07 0.000000e+00 1.386611e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1205 +OG1_Lyso_151 O_Lyso_153 1 0.000000e+00 1.866173e-06 ; 0.333104 -1.866173e-06 0.000000e+00 2.579759e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1191 1206 +OG1_Lyso_151 N_Lyso_154 1 0.000000e+00 6.751234e-07 ; 0.306043 -6.751234e-07 0.000000e+00 1.627807e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1207 +OG1_Lyso_151 CA_Lyso_154 1 0.000000e+00 2.890954e-06 ; 0.345478 -2.890954e-06 0.000000e+00 6.460915e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1208 OG1_Lyso_151 CB_Lyso_154 1 0.000000e+00 3.087763e-06 ; 0.347379 -3.087763e-06 2.369142e-03 4.843657e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1209 OG1_Lyso_151 CG_Lyso_154 1 0.000000e+00 3.058954e-06 ; 0.347108 -3.058954e-06 1.867427e-03 5.918850e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1210 OG1_Lyso_151 CD_Lyso_154 1 0.000000e+00 2.774040e-05 ; 0.417118 -2.774040e-05 7.587485e-03 4.715237e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1211 OG1_Lyso_151 CZ_Lyso_154 1 9.655021e-04 1.471410e-06 ; 0.339232 1.583845e-01 4.929826e-02 2.340005e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1213 OG1_Lyso_151 NH1_Lyso_154 1 2.882488e-04 1.139167e-07 ; 0.270896 1.823423e-01 1.022691e-01 3.061362e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1214 OG1_Lyso_151 NH2_Lyso_154 1 2.882488e-04 1.139167e-07 ; 0.270896 1.823423e-01 1.022691e-01 3.061362e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1215 -OG1_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.072038e-06 ; 0.372216 -7.072038e-06 3.138000e-04 2.497750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1251 -OG1_Lyso_151 CB_Lyso_159 1 0.000000e+00 3.233879e-06 ; 0.348720 -3.233879e-06 4.999125e-04 5.015500e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1252 -OG1_Lyso_151 N_Lyso_160 1 0.000000e+00 7.699789e-07 ; 0.309414 -7.699789e-07 5.000325e-04 8.025000e-07 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1258 +OG1_Lyso_151 CB_Lyso_155 1 0.000000e+00 5.933125e-06 ; 0.366809 -5.933125e-06 0.000000e+00 1.804725e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1220 +OG1_Lyso_151 CG2_Lyso_155 1 0.000000e+00 2.311217e-06 ; 0.339094 -2.311217e-06 0.000000e+00 3.014075e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1222 OG1_Lyso_151 CA_Lyso_160 1 4.770691e-03 2.607899e-05 ; 0.419712 2.181784e-01 9.592695e-02 2.066500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1259 OG1_Lyso_151 CB_Lyso_160 1 1.291377e-03 1.313789e-06 ; 0.317136 3.173371e-01 6.465564e-01 1.009825e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1260 CG2_Lyso_151 O_Lyso_151 1 0.000000e+00 2.260009e-06 ; 0.338461 -2.260009e-06 9.989660e-01 9.058585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1194 @@ -57851,8 +66699,15 @@ CG2_Lyso_151 N_Lyso_152 1 0.000000e+00 7.580862e-06 ; 0.374378 -7.580862e- CG2_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.546473e-05 ; 0.425745 -3.546473e-05 9.598031e-01 6.684851e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1196 CG2_Lyso_151 CB_Lyso_152 1 0.000000e+00 5.945035e-05 ; 0.444474 -5.945035e-05 3.982753e-01 2.252089e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1197 CG2_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.244192e-06 ; 0.322038 -1.244192e-06 5.358090e-03 3.165796e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1198 -CG2_Lyso_151 CG2_Lyso_152 1 0.000000e+00 9.019895e-06 ; 0.379839 -9.019895e-06 8.078475e-04 3.821202e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1199 -CG2_Lyso_151 C_Lyso_152 1 0.000000e+00 8.252334e-06 ; 0.377035 -8.252334e-06 1.632500e-05 2.868755e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1200 +CG2_Lyso_151 CG2_Lyso_152 1 0.000000e+00 8.259676e-06 ; 0.377063 -8.259676e-06 8.078475e-04 3.821202e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1199 +CG2_Lyso_151 C_Lyso_152 1 0.000000e+00 5.015880e-06 ; 0.361711 -5.015880e-06 1.632500e-05 2.868755e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1200 +CG2_Lyso_151 O_Lyso_152 1 0.000000e+00 2.827045e-06 ; 0.344835 -2.827045e-06 0.000000e+00 2.035313e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1201 +CG2_Lyso_151 N_Lyso_153 1 0.000000e+00 3.518637e-06 ; 0.351181 -3.518637e-06 0.000000e+00 8.797978e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1202 +CG2_Lyso_151 CA_Lyso_153 1 0.000000e+00 2.607716e-05 ; 0.414975 -2.607716e-05 0.000000e+00 1.560042e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1203 +CG2_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.485940e-05 ; 0.395974 -1.485940e-05 0.000000e+00 9.142411e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1204 +CG2_Lyso_151 C_Lyso_153 1 0.000000e+00 4.021515e-06 ; 0.355112 -4.021515e-06 0.000000e+00 2.664702e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1205 +CG2_Lyso_151 O_Lyso_153 1 0.000000e+00 4.613286e-06 ; 0.359198 -4.613286e-06 0.000000e+00 3.182311e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1206 +CG2_Lyso_151 N_Lyso_154 1 0.000000e+00 3.181664e-06 ; 0.348247 -3.181664e-06 0.000000e+00 4.103115e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1207 CG2_Lyso_151 CA_Lyso_154 1 5.295412e-03 9.355070e-05 ; 0.510338 7.493634e-02 5.285752e-02 1.249873e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1208 CG2_Lyso_151 CB_Lyso_154 1 7.421306e-03 6.762445e-05 ; 0.457022 2.036090e-01 3.378633e-01 6.717170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1209 CG2_Lyso_151 CG_Lyso_154 1 2.825375e-03 2.383071e-05 ; 0.451173 8.374431e-02 4.368610e-02 8.719557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1210 @@ -57865,8 +66720,6 @@ CG2_Lyso_151 CA_Lyso_155 1 1.836541e-02 3.539686e-04 ; 0.517798 2.382192e- CG2_Lyso_151 CB_Lyso_155 1 9.769834e-03 8.872734e-05 ; 0.456767 2.689410e-01 9.290146e-01 5.254003e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1220 CG2_Lyso_151 OG1_Lyso_155 1 4.021147e-03 1.371554e-05 ; 0.387981 2.947317e-01 6.100466e-01 2.100382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1221 CG2_Lyso_151 CG2_Lyso_155 1 2.609527e-03 6.490989e-06 ; 0.368094 2.622726e-01 9.314432e-01 5.988965e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1222 -CG2_Lyso_151 OG1_Lyso_157 1 0.000000e+00 3.434161e-06 ; 0.350471 -3.434161e-06 2.003750e-05 2.810725e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1232 -CG2_Lyso_151 O_Lyso_157 1 0.000000e+00 1.637316e-06 ; 0.329492 -1.637316e-06 8.067725e-04 5.042750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1235 CG2_Lyso_151 N_Lyso_159 1 1.813219e-03 1.143302e-05 ; 0.429819 7.189179e-02 5.746815e-03 1.368500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1250 CG2_Lyso_151 CA_Lyso_159 1 1.080076e-02 9.894137e-05 ; 0.457426 2.947617e-01 4.187404e-01 1.269125e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1251 CG2_Lyso_151 CB_Lyso_159 1 3.360535e-03 9.434663e-06 ; 0.375595 2.992474e-01 4.564907e-01 2.566550e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1252 @@ -57885,12 +66738,12 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- C_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.537621e-06 ; 0.364707 -5.537621e-06 9.999939e-01 9.364553e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1203 C_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.457771e-05 ; 0.395343 -1.457771e-05 2.178644e-01 2.706401e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1204 C_Lyso_151 C_Lyso_153 1 2.725842e-03 1.194764e-05 ; 0.404542 1.554745e-01 9.928137e-01 4.983926e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1205 + C_Lyso_151 O_Lyso_153 1 0.000000e+00 5.589300e-07 ; 0.301263 -5.589300e-07 0.000000e+00 4.444389e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1193 1206 C_Lyso_151 N_Lyso_154 1 1.490994e-03 2.062505e-06 ; 0.333800 2.694615e-01 1.000000e+00 5.599090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1207 C_Lyso_151 CA_Lyso_154 1 4.192073e-03 1.649245e-05 ; 0.397322 2.663866e-01 9.999842e-01 5.940292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1208 C_Lyso_151 CB_Lyso_154 1 3.435092e-03 1.016093e-05 ; 0.378878 2.903241e-01 9.999556e-01 3.747575e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1209 C_Lyso_151 CG_Lyso_154 1 2.758776e-03 1.168574e-05 ; 0.402244 1.628234e-01 1.003431e-01 4.372972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1210 C_Lyso_151 CD_Lyso_154 1 4.027422e-03 2.975389e-05 ; 0.441319 1.362858e-01 2.077188e-02 1.508480e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1211 - C_Lyso_151 NE_Lyso_154 1 0.000000e+00 2.139356e-06 ; 0.336918 -2.139356e-06 9.320250e-05 2.330400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1212 C_Lyso_151 CZ_Lyso_154 1 2.486470e-03 1.466920e-05 ; 0.425080 1.053659e-01 1.094383e-02 1.843625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1213 C_Lyso_151 NH1_Lyso_154 1 1.692093e-03 7.051172e-06 ; 0.401149 1.015143e-01 1.016206e-02 3.652525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1214 C_Lyso_151 NH2_Lyso_154 1 1.692093e-03 7.051172e-06 ; 0.401149 1.015143e-01 1.016206e-02 3.652525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1215 @@ -57900,21 +66753,17 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- C_Lyso_151 CB_Lyso_155 1 7.210844e-03 3.825246e-05 ; 0.417618 3.398230e-01 9.966006e-01 5.962525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1220 C_Lyso_151 OG1_Lyso_155 1 2.039175e-03 3.072338e-06 ; 0.338586 3.383609e-01 9.689517e-01 4.290500e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1193 1221 C_Lyso_151 CG2_Lyso_155 1 5.457039e-03 2.208075e-05 ; 0.399187 3.371633e-01 9.468768e-01 6.161950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1222 - C_Lyso_151 N_Lyso_156 1 0.000000e+00 2.846192e-06 ; 0.345029 -2.846192e-06 4.342500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1225 - C_Lyso_151 CG_Lyso_159 1 0.000000e+00 4.735077e-06 ; 0.359979 -4.735077e-06 6.645000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1253 - C_Lyso_151 OD1_Lyso_159 1 0.000000e+00 7.727419e-07 ; 0.309506 -7.727419e-07 5.247900e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1193 1254 - C_Lyso_151 OD2_Lyso_159 1 0.000000e+00 7.727419e-07 ; 0.309506 -7.727419e-07 5.247900e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1193 1255 C_Lyso_151 CA_Lyso_160 1 9.735786e-03 1.264102e-04 ; 0.484807 1.874562e-01 5.311242e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1259 C_Lyso_151 CB_Lyso_160 1 5.572935e-03 2.479896e-05 ; 0.405563 3.130938e-01 5.958618e-01 2.511750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1260 O_Lyso_151 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1194 O_Lyso_151 CB_Lyso_152 1 0.000000e+00 1.414280e-05 ; 0.394346 -1.414280e-05 1.000000e+00 9.999944e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1197 - O_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.099632e-06 ; 0.318741 -1.099632e-06 1.791200e-04 6.698194e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1198 + O_Lyso_151 OG1_Lyso_152 1 0.000000e+00 9.838223e-07 ; 0.315798 -9.838223e-07 1.791200e-04 6.698194e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1198 O_Lyso_151 CG2_Lyso_152 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 7.474998e-03 3.117483e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1199 O_Lyso_151 C_Lyso_152 1 0.000000e+00 5.454379e-07 ; 0.300651 -5.454379e-07 1.000000e+00 9.984865e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1200 O_Lyso_151 O_Lyso_152 1 0.000000e+00 1.999136e-06 ; 0.335020 -1.999136e-06 9.999931e-01 9.651215e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1201 O_Lyso_151 N_Lyso_153 1 0.000000e+00 2.303572e-06 ; 0.339000 -2.303572e-06 9.999340e-01 8.739014e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1202 O_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.129173e-06 ; 0.362385 -5.129173e-06 9.997617e-01 7.338851e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1203 - O_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.051636e-06 ; 0.335744 -2.051636e-06 5.688100e-04 2.951774e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1204 + O_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.837969e-06 ; 0.332681 -1.837969e-06 5.688100e-04 2.951774e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1204 O_Lyso_151 C_Lyso_153 1 1.334813e-03 2.628404e-06 ; 0.354034 1.694684e-01 9.572258e-01 3.670890e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1205 O_Lyso_151 O_Lyso_153 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.258485e-01 1.329693e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1206 O_Lyso_151 N_Lyso_154 1 4.199559e-04 1.771105e-07 ; 0.273846 2.489448e-01 1.000000e+00 8.309507e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1207 @@ -57922,7 +66771,6 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- O_Lyso_151 CB_Lyso_154 1 9.667454e-04 9.190010e-07 ; 0.313570 2.542425e-01 1.000000e+00 7.504162e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1209 O_Lyso_151 CG_Lyso_154 1 1.444985e-03 2.620095e-06 ; 0.349201 1.992276e-01 4.005739e-01 8.664485e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1210 O_Lyso_151 CD_Lyso_154 1 1.515069e-03 6.898809e-06 ; 0.407121 8.318224e-02 2.151774e-02 4.341552e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1211 - O_Lyso_151 NE_Lyso_154 1 0.000000e+00 6.402912e-07 ; 0.304695 -6.402912e-07 1.619175e-04 1.434650e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1212 O_Lyso_151 C_Lyso_154 1 1.671407e-03 2.054316e-06 ; 0.327289 3.399674e-01 9.993725e-01 1.054660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1216 O_Lyso_151 O_Lyso_154 1 6.270762e-03 4.045696e-05 ; 0.431465 2.429894e-01 6.670552e-01 6.215928e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1217 O_Lyso_151 N_Lyso_155 1 3.590319e-04 9.478236e-08 ; 0.253279 3.399997e-01 9.999942e-01 2.255225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1218 @@ -57931,11 +66779,9 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- O_Lyso_151 OG1_Lyso_155 1 3.185111e-04 7.460319e-08 ; 0.248278 3.399630e-01 9.992886e-01 8.332375e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1221 O_Lyso_151 CG2_Lyso_155 1 1.050221e-03 8.131706e-07 ; 0.303029 3.390938e-01 9.827129e-01 1.178077e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1222 O_Lyso_151 C_Lyso_155 1 2.935685e-03 1.088371e-05 ; 0.393409 1.979620e-01 6.501177e-02 7.829750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1223 - O_Lyso_151 O_Lyso_155 1 0.000000e+00 5.011983e-06 ; 0.361688 -5.011983e-06 1.790750e-05 4.994125e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1224 + O_Lyso_151 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1224 O_Lyso_151 N_Lyso_156 1 2.055607e-03 5.369396e-06 ; 0.371106 1.967409e-01 6.350209e-02 1.244500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1225 - O_Lyso_151 CA_Lyso_156 1 0.000000e+00 3.239236e-06 ; 0.348768 -3.239236e-06 2.715250e-05 4.557500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1226 O_Lyso_151 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1228 - O_Lyso_151 CA_Lyso_157 1 0.000000e+00 7.350613e-06 ; 0.373417 -7.350613e-06 9.365000e-06 7.790250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1230 O_Lyso_151 O_Lyso_157 1 5.393137e-03 2.725282e-05 ; 0.414249 2.668157e-01 2.445688e-01 9.889500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1235 O_Lyso_151 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1249 O_Lyso_151 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1194 1254 @@ -57949,24 +66795,18 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- N_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.145219e-06 ; 0.356010 -4.145219e-06 1.000000e+00 9.999286e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1203 N_Lyso_152 CB_Lyso_153 1 0.000000e+00 4.066557e-06 ; 0.355442 -4.066557e-06 2.717045e-01 1.818604e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1204 N_Lyso_152 C_Lyso_153 1 2.811535e-03 1.409026e-05 ; 0.413678 1.402517e-01 3.787496e-01 2.548429e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1205 + N_Lyso_152 O_Lyso_153 1 0.000000e+00 1.902508e-07 ; 0.275387 -1.902508e-07 0.000000e+00 1.261509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1206 N_Lyso_152 N_Lyso_154 1 3.996043e-03 1.210248e-05 ; 0.380371 3.298571e-01 8.226897e-01 1.423570e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1195 1207 N_Lyso_152 CA_Lyso_154 1 1.322874e-02 1.357731e-04 ; 0.466175 3.222280e-01 7.103625e-01 5.231725e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1208 N_Lyso_152 CB_Lyso_154 1 5.710746e-03 4.541617e-05 ; 0.446772 1.795210e-01 4.559121e-02 1.575025e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1209 - N_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.177982e-06 ; 0.356244 -4.177982e-06 5.897850e-04 6.328800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1210 N_Lyso_152 N_Lyso_155 1 1.212684e-03 4.893023e-06 ; 0.398999 7.513777e-02 6.117215e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1195 1218 N_Lyso_152 CA_Lyso_155 1 7.420562e-03 8.793902e-05 ; 0.477483 1.565424e-01 2.929881e-02 2.496750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1219 N_Lyso_152 CB_Lyso_155 1 1.167743e-02 1.150346e-04 ; 0.462999 2.963507e-01 4.317419e-01 1.838800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1220 N_Lyso_152 OG1_Lyso_155 1 2.646433e-03 5.865304e-06 ; 0.361081 2.985185e-01 4.501326e-01 6.347000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1195 1221 N_Lyso_152 CG2_Lyso_155 1 3.606519e-03 2.447861e-05 ; 0.435127 1.328402e-01 1.856827e-02 3.862350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1222 - N_Lyso_152 C_Lyso_157 1 0.000000e+00 2.110809e-06 ; 0.336541 -2.110809e-06 1.054900e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1234 N_Lyso_152 O_Lyso_157 1 1.019193e-03 2.087840e-06 ; 0.356375 1.243815e-01 1.577911e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1235 - N_Lyso_152 CB_Lyso_159 1 0.000000e+00 4.927407e-06 ; 0.361175 -4.927407e-06 1.553950e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1252 - N_Lyso_152 OD1_Lyso_159 1 0.000000e+00 6.538306e-07 ; 0.305226 -6.538306e-07 1.652500e-05 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1195 1254 - N_Lyso_152 OD2_Lyso_159 1 0.000000e+00 6.538306e-07 ; 0.305226 -6.538306e-07 1.652500e-05 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1195 1255 N_Lyso_152 CA_Lyso_160 1 8.054175e-03 8.159113e-05 ; 0.465161 1.987646e-01 6.602373e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1259 N_Lyso_152 CB_Lyso_160 1 3.344577e-03 8.754290e-06 ; 0.371233 3.194490e-01 6.733727e-01 1.425000e-07 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1260 - N_Lyso_152 C_Lyso_160 1 0.000000e+00 1.849417e-06 ; 0.332853 -1.849417e-06 3.278500e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1261 - N_Lyso_152 O_Lyso_160 1 0.000000e+00 9.605383e-07 ; 0.315169 -9.605383e-07 2.057500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1262 CA_Lyso_152 CB_Lyso_153 1 0.000000e+00 3.810369e-05 ; 0.428299 -3.810369e-05 9.999999e-01 9.999965e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1204 CA_Lyso_152 C_Lyso_153 1 0.000000e+00 9.626856e-06 ; 0.381906 -9.626856e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1205 CA_Lyso_152 O_Lyso_153 1 0.000000e+00 6.975611e-05 ; 0.450435 -6.975611e-05 3.158604e-02 6.970231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1206 @@ -57974,37 +66814,36 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- CA_Lyso_152 CA_Lyso_154 1 0.000000e+00 2.576656e-05 ; 0.414561 -2.576656e-05 9.999797e-01 3.755717e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1208 CA_Lyso_152 CB_Lyso_154 1 8.542394e-03 1.788590e-04 ; 0.524995 1.019972e-01 7.479110e-01 1.050659e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1209 CA_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.001441e-04 ; 0.521016 -4.001441e-04 7.034352e-03 1.144375e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1210 + CA_Lyso_152 CD_Lyso_154 1 0.000000e+00 1.831578e-05 ; 0.402935 -1.831578e-05 0.000000e+00 3.379242e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1211 + CA_Lyso_152 NE_Lyso_154 1 0.000000e+00 2.514328e-06 ; 0.341483 -2.514328e-06 0.000000e+00 6.632485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1212 + CA_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.508127e-06 ; 0.358509 -4.508127e-06 0.000000e+00 7.132367e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1213 + CA_Lyso_152 NH1_Lyso_154 1 0.000000e+00 3.626888e-06 ; 0.352069 -3.626888e-06 0.000000e+00 5.968115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1214 + CA_Lyso_152 NH2_Lyso_154 1 0.000000e+00 3.626888e-06 ; 0.352069 -3.626888e-06 0.000000e+00 5.968115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1215 CA_Lyso_152 C_Lyso_154 1 9.513056e-03 1.284649e-04 ; 0.487990 1.761147e-01 6.494530e-01 2.191602e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1216 + CA_Lyso_152 O_Lyso_154 1 0.000000e+00 2.495865e-06 ; 0.341273 -2.495865e-06 0.000000e+00 2.723127e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1217 CA_Lyso_152 N_Lyso_155 1 6.819241e-03 3.694723e-05 ; 0.419090 3.146517e-01 9.990986e-01 2.344620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1218 CA_Lyso_152 CA_Lyso_155 1 1.145446e-02 1.426178e-04 ; 0.481430 2.299933e-01 1.000000e+00 1.196610e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1219 CA_Lyso_152 CB_Lyso_155 1 8.363355e-03 8.134682e-05 ; 0.462019 2.149614e-01 9.985999e-01 1.595751e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1220 CA_Lyso_152 OG1_Lyso_155 1 1.488244e-03 2.160188e-06 ; 0.336488 2.563284e-01 9.832513e-01 7.088195e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1196 1221 CA_Lyso_152 CG2_Lyso_155 1 1.251343e-02 1.907206e-04 ; 0.497932 2.052556e-01 6.921837e-01 1.333233e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1222 CA_Lyso_152 C_Lyso_155 1 1.726561e-02 2.426080e-04 ; 0.491233 3.071840e-01 5.318111e-01 6.507525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1223 + CA_Lyso_152 O_Lyso_155 1 0.000000e+00 4.182210e-06 ; 0.356274 -4.182210e-06 0.000000e+00 1.507557e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1224 CA_Lyso_152 N_Lyso_156 1 8.521068e-03 5.341125e-05 ; 0.429394 3.398563e-01 9.972391e-01 3.699475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1225 CA_Lyso_152 CA_Lyso_156 1 1.754442e-02 2.264227e-04 ; 0.484317 3.398585e-01 9.972809e-01 1.209740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1226 CA_Lyso_152 C_Lyso_156 1 1.559676e-02 2.130351e-04 ; 0.488918 2.854683e-01 3.501709e-01 1.087775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1227 CA_Lyso_152 N_Lyso_157 1 1.070379e-02 8.691223e-05 ; 0.448323 3.295599e-01 8.179987e-01 5.148000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1229 CA_Lyso_152 CA_Lyso_157 1 2.679634e-02 5.290112e-04 ; 0.519874 3.393331e-01 9.872488e-01 2.163300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1230 CA_Lyso_152 CB_Lyso_157 1 2.820995e-02 9.331670e-04 ; 0.566578 2.131991e-01 8.716225e-02 1.122245e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1231 - CA_Lyso_152 OG1_Lyso_157 1 0.000000e+00 9.591945e-06 ; 0.381791 -9.591945e-06 1.771500e-05 3.144200e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1196 1232 CA_Lyso_152 C_Lyso_157 1 1.200840e-02 1.075513e-04 ; 0.455710 3.351928e-01 9.116471e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1234 CA_Lyso_152 O_Lyso_157 1 2.178607e-03 3.490863e-06 ; 0.342078 3.399110e-01 9.982890e-01 2.502250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1235 CA_Lyso_152 N_Lyso_158 1 3.275993e-03 3.643440e-05 ; 0.472456 7.364012e-02 5.943440e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1236 CA_Lyso_152 CA_Lyso_158 1 3.387792e-02 9.139116e-04 ; 0.547643 3.139564e-01 6.058351e-01 6.628750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1237 CA_Lyso_152 CE3_Lyso_158 1 5.103027e-03 7.672804e-05 ; 0.496807 8.484801e-02 7.373980e-03 1.729500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1244 - CA_Lyso_152 C_Lyso_158 1 0.000000e+00 1.437702e-05 ; 0.394887 -1.437702e-05 7.415575e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1248 - CA_Lyso_152 N_Lyso_159 1 0.000000e+00 8.598665e-06 ; 0.378329 -8.598665e-06 5.951850e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1250 CA_Lyso_152 CA_Lyso_159 1 1.660818e-02 5.686921e-04 ; 0.569848 1.212570e-01 1.485836e-02 3.209500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1251 CA_Lyso_152 CB_Lyso_159 1 1.240054e-02 2.781237e-04 ; 0.531047 1.382240e-01 2.059507e-02 1.426550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1252 - CA_Lyso_152 CG_Lyso_159 1 0.000000e+00 1.618122e-05 ; 0.398796 -1.618122e-05 3.001750e-04 1.550500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1253 CA_Lyso_152 N_Lyso_160 1 3.503021e-03 3.952872e-05 ; 0.473600 7.760910e-02 6.415147e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1258 CA_Lyso_152 CA_Lyso_160 1 3.091923e-02 7.855179e-04 ; 0.542194 3.042574e-01 5.026902e-01 4.899750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1259 CA_Lyso_152 CB_Lyso_160 1 8.191608e-03 5.077609e-05 ; 0.428596 3.303841e-01 8.310745e-01 1.356200e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1260 - CA_Lyso_152 C_Lyso_160 1 0.000000e+00 1.363944e-05 ; 0.393157 -1.363944e-05 1.073285e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1261 - CA_Lyso_152 O_Lyso_160 1 0.000000e+00 5.137645e-06 ; 0.362435 -5.137645e-06 3.057600e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1262 - CA_Lyso_152 N_Lyso_161 1 0.000000e+00 1.022920e-05 ; 0.383843 -1.022920e-05 1.455600e-04 1.772500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1263 - CA_Lyso_152 CA_Lyso_161 1 0.000000e+00 7.616841e-05 ; 0.453748 -7.616841e-05 4.996275e-04 2.960250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1264 CA_Lyso_152 CD1_Lyso_161 1 8.021574e-03 1.214541e-04 ; 0.497384 1.324485e-01 1.842885e-02 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1267 CA_Lyso_152 CD2_Lyso_161 1 8.021574e-03 1.214541e-04 ; 0.497384 1.324485e-01 1.842885e-02 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1268 CA_Lyso_152 CE1_Lyso_161 1 1.157470e-02 1.754401e-04 ; 0.497473 1.909109e-01 5.676312e-02 1.041650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1269 @@ -58012,34 +66851,42 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- CB_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.555578e-05 ; 0.434722 -4.555578e-05 9.999779e-01 9.999983e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1203 CB_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.608272e-05 ; 0.398593 -1.608272e-05 9.998748e-01 7.789042e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1204 CB_Lyso_152 C_Lyso_153 1 0.000000e+00 4.056265e-05 ; 0.430537 -4.056265e-05 7.234370e-01 7.623640e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1205 + CB_Lyso_152 O_Lyso_153 1 0.000000e+00 4.495798e-06 ; 0.358427 -4.495798e-06 0.000000e+00 3.663208e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1206 CB_Lyso_152 N_Lyso_154 1 0.000000e+00 1.296773e-04 ; 0.474321 -1.296773e-04 1.165151e-02 1.715512e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1207 CB_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.924681e-05 ; 0.444347 -5.924681e-05 1.723235e-03 2.212355e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1208 + CB_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.743201e-05 ; 0.416730 -2.743201e-05 0.000000e+00 1.070461e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1209 + CB_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.272674e-05 ; 0.422904 -3.272674e-05 0.000000e+00 1.101946e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1210 + CB_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.593050e-05 ; 0.414780 -2.593050e-05 0.000000e+00 6.063251e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1211 + CB_Lyso_152 NE_Lyso_154 1 0.000000e+00 5.078620e-06 ; 0.362086 -5.078620e-06 0.000000e+00 2.188029e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1212 + CB_Lyso_152 CZ_Lyso_154 1 0.000000e+00 8.921582e-06 ; 0.379493 -8.921582e-06 0.000000e+00 2.341162e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1213 + CB_Lyso_152 NH1_Lyso_154 1 0.000000e+00 6.958272e-06 ; 0.371714 -6.958272e-06 0.000000e+00 1.558837e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1214 + CB_Lyso_152 NH2_Lyso_154 1 0.000000e+00 6.958272e-06 ; 0.371714 -6.958272e-06 0.000000e+00 1.558837e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1215 + CB_Lyso_152 C_Lyso_154 1 0.000000e+00 8.837798e-06 ; 0.379194 -8.837798e-06 0.000000e+00 4.021537e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1216 + CB_Lyso_152 O_Lyso_154 1 0.000000e+00 5.547195e-06 ; 0.364759 -5.547195e-06 0.000000e+00 4.785317e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1217 + CB_Lyso_152 N_Lyso_155 1 0.000000e+00 2.615348e-06 ; 0.342605 -2.615348e-06 0.000000e+00 7.218102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1218 CB_Lyso_152 CA_Lyso_155 1 0.000000e+00 2.372581e-04 ; 0.498810 -2.372581e-04 5.293506e-02 2.995639e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1219 CB_Lyso_152 CB_Lyso_155 1 1.446952e-02 4.326596e-04 ; 0.557120 1.209767e-01 2.839542e-01 2.768530e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1220 CB_Lyso_152 OG1_Lyso_155 1 5.106286e-03 3.644824e-05 ; 0.438795 1.788437e-01 3.483062e-01 1.115242e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1197 1221 - CB_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.564516e-05 ; 0.414397 -2.564516e-05 5.938150e-04 2.268783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1222 + CB_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.242890e-05 ; 0.409796 -2.242890e-05 5.938150e-04 2.268783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1222 + CB_Lyso_152 C_Lyso_155 1 0.000000e+00 1.351622e-05 ; 0.392860 -1.351622e-05 0.000000e+00 1.818522e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1223 + CB_Lyso_152 O_Lyso_155 1 0.000000e+00 4.539443e-06 ; 0.358716 -4.539443e-06 0.000000e+00 2.646387e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1224 CB_Lyso_152 N_Lyso_156 1 3.928152e-03 4.585592e-05 ; 0.476286 8.412426e-02 7.271995e-03 1.065085e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1225 CB_Lyso_152 CA_Lyso_156 1 1.973882e-02 4.401974e-04 ; 0.530544 2.212763e-01 2.388677e-01 3.380315e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1226 CB_Lyso_152 N_Lyso_157 1 7.952396e-03 9.012082e-05 ; 0.473938 1.754328e-01 4.214215e-02 9.822250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1229 CB_Lyso_152 CA_Lyso_157 1 3.701762e-02 1.067719e-03 ; 0.553785 3.208484e-01 6.917519e-01 1.307290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1230 + CB_Lyso_152 CB_Lyso_157 1 0.000000e+00 7.630794e-05 ; 0.453817 -7.630794e-05 0.000000e+00 4.213667e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1231 + CB_Lyso_152 OG1_Lyso_157 1 0.000000e+00 5.881609e-06 ; 0.366543 -5.881609e-06 0.000000e+00 1.701732e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1197 1232 + CB_Lyso_152 CG2_Lyso_157 1 0.000000e+00 2.747879e-05 ; 0.416789 -2.747879e-05 0.000000e+00 4.040210e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1233 CB_Lyso_152 C_Lyso_157 1 1.489551e-02 1.712151e-04 ; 0.475059 3.239728e-01 7.346166e-01 5.820250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1234 CB_Lyso_152 O_Lyso_157 1 3.836885e-03 1.083363e-05 ; 0.375952 3.397218e-01 9.946619e-01 2.555350e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1235 CB_Lyso_152 CA_Lyso_158 1 3.083536e-02 7.160533e-04 ; 0.534133 3.319652e-01 8.567490e-01 3.978900e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1237 CB_Lyso_152 CD2_Lyso_158 1 6.318878e-03 9.088551e-05 ; 0.493146 1.098311e-01 1.192573e-02 1.917275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1241 CB_Lyso_152 CE3_Lyso_158 1 1.155820e-02 1.124686e-04 ; 0.462051 2.969541e-01 4.367837e-01 6.192625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1244 - CB_Lyso_152 CZ2_Lyso_158 1 0.000000e+00 1.742802e-05 ; 0.401271 -1.742802e-05 1.606750e-04 1.424895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1245 CB_Lyso_152 CZ3_Lyso_158 1 9.505008e-03 7.749641e-05 ; 0.448630 2.914496e-01 3.928849e-01 1.282220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1246 CB_Lyso_152 CH2_Lyso_158 1 8.652636e-03 1.052627e-04 ; 0.479573 1.778126e-01 4.771003e-02 1.558242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1247 CB_Lyso_152 C_Lyso_158 1 4.569783e-03 6.387634e-05 ; 0.490803 8.173180e-02 6.944802e-03 4.665250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1248 - CB_Lyso_152 O_Lyso_158 1 0.000000e+00 4.228092e-06 ; 0.356598 -4.228092e-06 1.281145e-03 1.218250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1249 - CB_Lyso_152 CA_Lyso_159 1 0.000000e+00 1.091871e-04 ; 0.467571 -1.091871e-04 1.851500e-05 3.067850e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1251 - CB_Lyso_152 OD1_Lyso_159 1 0.000000e+00 6.336392e-06 ; 0.368825 -6.336392e-06 4.417500e-06 4.561325e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1197 1254 - CB_Lyso_152 OD2_Lyso_159 1 0.000000e+00 6.336392e-06 ; 0.368825 -6.336392e-06 4.417500e-06 4.561325e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1197 1255 - CB_Lyso_152 N_Lyso_160 1 0.000000e+00 8.067001e-06 ; 0.376322 -8.067001e-06 9.420600e-04 3.275000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1258 CB_Lyso_152 CA_Lyso_160 1 3.177678e-02 8.181249e-04 ; 0.543398 3.085603e-01 5.460840e-01 2.819050e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1259 CB_Lyso_152 CB_Lyso_160 1 9.802227e-03 7.277135e-05 ; 0.441678 3.300875e-01 8.263451e-01 5.765600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1260 - CB_Lyso_152 O_Lyso_160 1 0.000000e+00 4.825482e-06 ; 0.360547 -4.825482e-06 4.999525e-04 6.070750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1262 - CB_Lyso_152 N_Lyso_161 1 0.000000e+00 8.801352e-06 ; 0.379064 -8.801352e-06 4.996025e-04 5.366500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1263 CB_Lyso_152 CG_Lyso_161 1 4.452971e-03 6.249820e-05 ; 0.491137 7.931810e-02 6.629620e-03 8.410000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1266 CB_Lyso_152 CD1_Lyso_161 1 9.531750e-03 6.830498e-05 ; 0.439083 3.325316e-01 8.661377e-01 1.896000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1267 CB_Lyso_152 CD2_Lyso_161 1 9.531750e-03 6.830498e-05 ; 0.439083 3.325316e-01 8.661377e-01 1.896000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1268 @@ -58050,20 +66897,32 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- OG1_Lyso_152 O_Lyso_152 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 2.107111e-02 7.505917e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1201 OG1_Lyso_152 N_Lyso_153 1 0.000000e+00 3.801935e-06 ; 0.353455 -3.801935e-06 3.951694e-01 6.495572e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1202 OG1_Lyso_152 CA_Lyso_153 1 0.000000e+00 2.550138e-05 ; 0.414203 -2.550138e-05 3.980974e-02 4.756823e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1203 -OG1_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.349338e-06 ; 0.324223 -1.349338e-06 1.352737e-03 3.743160e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1204 -OG1_Lyso_152 CA_Lyso_157 1 0.000000e+00 7.023728e-06 ; 0.372004 -7.023728e-06 3.315775e-04 3.413600e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1230 -OG1_Lyso_152 C_Lyso_157 1 0.000000e+00 1.191400e-06 ; 0.320877 -1.191400e-06 1.085470e-03 7.675000e-07 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1234 +OG1_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.329298e-06 ; 0.323819 -1.329298e-06 1.352737e-03 3.743160e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1204 +OG1_Lyso_152 C_Lyso_153 1 0.000000e+00 8.478985e-07 ; 0.311910 -8.478985e-07 0.000000e+00 7.733955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1205 +OG1_Lyso_152 O_Lyso_153 1 0.000000e+00 5.714345e-07 ; 0.301819 -5.714345e-07 0.000000e+00 7.070088e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1206 +OG1_Lyso_152 N_Lyso_154 1 0.000000e+00 7.355068e-07 ; 0.308235 -7.355068e-07 0.000000e+00 2.673292e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1207 +OG1_Lyso_152 CA_Lyso_154 1 0.000000e+00 4.651798e-06 ; 0.359447 -4.651798e-06 0.000000e+00 3.546360e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1208 +OG1_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.941447e-06 ; 0.345977 -2.941447e-06 0.000000e+00 2.325520e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1209 +OG1_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.859283e-06 ; 0.353896 -3.859283e-06 0.000000e+00 2.734471e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1210 +OG1_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.885780e-06 ; 0.345426 -2.885780e-06 0.000000e+00 1.695294e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1211 +OG1_Lyso_152 NE_Lyso_154 1 0.000000e+00 1.059354e-06 ; 0.317751 -1.059354e-06 0.000000e+00 8.118037e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1212 +OG1_Lyso_152 CZ_Lyso_154 1 0.000000e+00 1.694901e-06 ; 0.330442 -1.694901e-06 0.000000e+00 8.167037e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1213 +OG1_Lyso_152 NH1_Lyso_154 1 0.000000e+00 7.805535e-07 ; 0.309766 -7.805535e-07 0.000000e+00 8.511712e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1214 +OG1_Lyso_152 NH2_Lyso_154 1 0.000000e+00 7.805535e-07 ; 0.309766 -7.805535e-07 0.000000e+00 8.511712e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1215 +OG1_Lyso_152 C_Lyso_154 1 0.000000e+00 7.600293e-07 ; 0.309079 -7.600293e-07 0.000000e+00 1.080617e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1216 +OG1_Lyso_152 O_Lyso_154 1 0.000000e+00 1.069679e-06 ; 0.318008 -1.069679e-06 0.000000e+00 1.772904e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1217 +OG1_Lyso_152 N_Lyso_155 1 0.000000e+00 7.062074e-07 ; 0.307193 -7.062074e-07 0.000000e+00 2.212402e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1218 +OG1_Lyso_152 CA_Lyso_155 1 0.000000e+00 3.075918e-06 ; 0.347268 -3.075918e-06 0.000000e+00 8.301832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1219 +OG1_Lyso_152 CB_Lyso_155 1 0.000000e+00 4.420096e-06 ; 0.357920 -4.420096e-06 0.000000e+00 8.372052e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1220 +OG1_Lyso_152 OG1_Lyso_155 1 0.000000e+00 5.796730e-07 ; 0.302180 -5.796730e-07 0.000000e+00 3.974597e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1198 1221 +OG1_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.242592e-06 ; 0.348798 -3.242592e-06 0.000000e+00 8.169795e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1222 OG1_Lyso_152 O_Lyso_157 1 1.017714e-03 9.757607e-07 ; 0.314017 2.653676e-01 2.378477e-01 1.934075e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1235 OG1_Lyso_152 CA_Lyso_158 1 7.361702e-03 5.906326e-05 ; 0.447428 2.293924e-01 1.190297e-01 1.713475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1237 OG1_Lyso_152 CE3_Lyso_158 1 2.756352e-03 8.884516e-06 ; 0.384341 2.137841e-01 8.814902e-02 1.877600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1244 OG1_Lyso_152 CZ3_Lyso_158 1 2.315480e-03 6.394648e-06 ; 0.374567 2.096069e-01 8.134075e-02 5.181600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1246 -OG1_Lyso_152 CH2_Lyso_158 1 0.000000e+00 1.816347e-06 ; 0.332353 -1.816347e-06 3.024500e-05 5.318225e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1247 -OG1_Lyso_152 C_Lyso_158 1 0.000000e+00 1.354115e-06 ; 0.324318 -1.354115e-06 4.273250e-04 1.027750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1248 -OG1_Lyso_152 O_Lyso_158 1 0.000000e+00 5.843769e-07 ; 0.302383 -5.843769e-07 2.697250e-05 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1249 OG1_Lyso_152 CA_Lyso_160 1 7.829059e-03 5.002756e-05 ; 0.430774 3.063020e-01 5.228615e-01 9.747750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1259 OG1_Lyso_152 CB_Lyso_160 1 1.514305e-03 1.742547e-06 ; 0.323714 3.289895e-01 8.090690e-01 2.332275e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1260 OG1_Lyso_152 C_Lyso_160 1 4.231516e-04 6.046375e-07 ; 0.335609 7.403498e-02 5.988772e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1261 -OG1_Lyso_152 O_Lyso_160 1 0.000000e+00 4.185363e-07 ; 0.294088 -4.185363e-07 5.340500e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1262 OG1_Lyso_152 CB_Lyso_161 1 1.566623e-03 6.763161e-06 ; 0.403519 9.072337e-02 8.256617e-03 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1265 OG1_Lyso_152 CG_Lyso_161 1 2.438151e-03 9.917492e-06 ; 0.399537 1.498508e-01 2.575899e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1266 OG1_Lyso_152 CD1_Lyso_161 1 1.341349e-03 1.345966e-06 ; 0.316409 3.341871e-01 8.941730e-01 5.166500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1267 @@ -58076,14 +66935,33 @@ CG2_Lyso_152 O_Lyso_152 1 0.000000e+00 2.909334e-06 ; 0.345660 -2.909334e- CG2_Lyso_152 N_Lyso_153 1 0.000000e+00 9.997387e-06 ; 0.383110 -9.997387e-06 9.998048e-01 9.656826e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1202 CG2_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.496788e-05 ; 0.434252 -4.496788e-05 9.643498e-01 6.548375e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1203 CG2_Lyso_152 CB_Lyso_153 1 0.000000e+00 7.405556e-05 ; 0.452685 -7.405556e-05 1.772725e-02 8.087254e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1204 +CG2_Lyso_152 C_Lyso_153 1 0.000000e+00 4.644032e-06 ; 0.359397 -4.644032e-06 0.000000e+00 2.259785e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1205 +CG2_Lyso_152 O_Lyso_153 1 0.000000e+00 2.730097e-06 ; 0.343833 -2.730097e-06 0.000000e+00 1.555226e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1206 +CG2_Lyso_152 N_Lyso_154 1 0.000000e+00 2.846998e-06 ; 0.345037 -2.846998e-06 0.000000e+00 5.830564e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1207 +CG2_Lyso_152 CA_Lyso_154 1 0.000000e+00 2.208429e-05 ; 0.409267 -2.208429e-05 0.000000e+00 9.172672e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1208 +CG2_Lyso_152 CB_Lyso_154 1 0.000000e+00 1.262790e-05 ; 0.390641 -1.262790e-05 0.000000e+00 5.288795e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1209 +CG2_Lyso_152 CG_Lyso_154 1 0.000000e+00 1.581504e-05 ; 0.398036 -1.581504e-05 0.000000e+00 5.652289e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1210 +CG2_Lyso_152 CD_Lyso_154 1 0.000000e+00 1.168155e-05 ; 0.388113 -1.168155e-05 0.000000e+00 3.678768e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1211 +CG2_Lyso_152 NE_Lyso_154 1 0.000000e+00 2.858899e-06 ; 0.345157 -2.858899e-06 0.000000e+00 1.640519e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1212 +CG2_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.235954e-06 ; 0.356653 -4.235954e-06 0.000000e+00 1.841445e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1213 +CG2_Lyso_152 NH1_Lyso_154 1 0.000000e+00 4.383638e-06 ; 0.357673 -4.383638e-06 0.000000e+00 1.836133e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1214 +CG2_Lyso_152 NH2_Lyso_154 1 0.000000e+00 4.383638e-06 ; 0.357673 -4.383638e-06 0.000000e+00 1.836133e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1215 +CG2_Lyso_152 C_Lyso_154 1 0.000000e+00 3.602985e-06 ; 0.351875 -3.602985e-06 0.000000e+00 2.109634e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1216 +CG2_Lyso_152 O_Lyso_154 1 0.000000e+00 4.473482e-06 ; 0.358278 -4.473482e-06 0.000000e+00 2.666628e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1217 +CG2_Lyso_152 N_Lyso_155 1 0.000000e+00 3.255058e-06 ; 0.348910 -3.255058e-06 0.000000e+00 4.888120e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1218 +CG2_Lyso_152 CA_Lyso_155 1 0.000000e+00 1.580259e-05 ; 0.398010 -1.580259e-05 0.000000e+00 1.656348e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1219 CG2_Lyso_152 CB_Lyso_155 1 0.000000e+00 1.783569e-05 ; 0.402045 -1.783569e-05 2.829042e-03 1.681783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1220 CG2_Lyso_152 OG1_Lyso_155 1 0.000000e+00 4.153852e-05 ; 0.431391 -4.153852e-05 2.625118e-02 7.541587e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1221 +CG2_Lyso_152 CG2_Lyso_155 1 0.000000e+00 1.303400e-05 ; 0.391673 -1.303400e-05 0.000000e+00 1.528283e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1222 +CG2_Lyso_152 O_Lyso_155 1 0.000000e+00 1.539503e-06 ; 0.327805 -1.539503e-06 0.000000e+00 1.681582e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1224 CG2_Lyso_152 N_Lyso_156 1 2.016051e-03 1.390102e-05 ; 0.436272 7.309644e-02 5.881585e-03 8.388700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1225 CG2_Lyso_152 CA_Lyso_156 1 1.222483e-02 1.431190e-04 ; 0.476514 2.610527e-01 3.972360e-01 2.614800e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1226 CG2_Lyso_152 C_Lyso_156 1 6.979721e-03 5.875358e-05 ; 0.451024 2.072917e-01 7.779652e-02 2.026850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1227 -CG2_Lyso_152 O_Lyso_156 1 0.000000e+00 1.754712e-06 ; 0.331398 -1.754712e-06 4.841325e-04 3.215075e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1228 CG2_Lyso_152 N_Lyso_157 1 6.270429e-03 3.803026e-05 ; 0.427043 2.584671e-01 2.082724e-01 1.647450e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1229 CG2_Lyso_152 CA_Lyso_157 1 1.890357e-02 2.697665e-04 ; 0.492501 3.311614e-01 8.435983e-01 1.086788e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1230 +CG2_Lyso_152 CB_Lyso_157 1 0.000000e+00 2.693986e-05 ; 0.416102 -2.693986e-05 0.000000e+00 3.482530e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1231 +CG2_Lyso_152 OG1_Lyso_157 1 0.000000e+00 2.109429e-06 ; 0.336522 -2.109429e-06 0.000000e+00 1.596232e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1232 +CG2_Lyso_152 CG2_Lyso_157 1 0.000000e+00 9.683957e-06 ; 0.382095 -9.683957e-06 0.000000e+00 3.299227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1233 CG2_Lyso_152 C_Lyso_157 1 6.833266e-03 3.491960e-05 ; 0.415024 3.342930e-01 8.959976e-01 1.391325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1234 CG2_Lyso_152 O_Lyso_157 1 1.589621e-03 1.861681e-06 ; 0.324665 3.393295e-01 9.871814e-01 2.612500e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1235 CG2_Lyso_152 N_Lyso_158 1 3.909022e-03 2.206344e-05 ; 0.421956 1.731422e-01 4.032495e-02 1.537000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1236 @@ -58108,13 +66986,16 @@ CG2_Lyso_152 CD2_Lyso_161 1 2.766350e-03 6.605882e-06 ; 0.365598 2.896167e- CG2_Lyso_152 CE1_Lyso_161 1 2.887883e-03 6.786820e-06 ; 0.364626 3.072082e-01 5.320589e-01 2.577750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1269 CG2_Lyso_152 CE2_Lyso_161 1 2.887883e-03 6.786820e-06 ; 0.364626 3.072082e-01 5.320589e-01 2.577750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1270 CG2_Lyso_152 CZ_Lyso_161 1 4.387633e-03 3.212250e-05 ; 0.440653 1.498274e-01 2.574739e-02 3.107975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1271 -CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e-06 2.249500e-05 3.977200e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1272 C_Lyso_152 O_Lyso_153 1 0.000000e+00 8.224278e-06 ; 0.376928 -8.224278e-06 9.996135e-01 8.738314e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1200 1206 C_Lyso_152 N_Lyso_154 1 0.000000e+00 1.055898e-06 ; 0.317664 -1.055898e-06 1.000000e+00 9.135010e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1207 C_Lyso_152 CA_Lyso_154 1 0.000000e+00 4.577263e-06 ; 0.358964 -4.577263e-06 9.999966e-01 7.201513e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1208 C_Lyso_152 CB_Lyso_154 1 0.000000e+00 1.348832e-05 ; 0.392792 -1.348832e-05 4.287931e-01 1.605673e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1209 - C_Lyso_152 CG_Lyso_154 1 0.000000e+00 8.686203e-06 ; 0.378648 -8.686203e-06 5.347250e-05 1.402126e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1210 + C_Lyso_152 CG_Lyso_154 1 0.000000e+00 5.497345e-06 ; 0.364485 -5.497345e-06 5.347250e-05 1.402126e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1210 + C_Lyso_152 CD_Lyso_154 1 0.000000e+00 3.416952e-06 ; 0.350324 -3.416952e-06 0.000000e+00 2.407908e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1211 + C_Lyso_152 NE_Lyso_154 1 0.000000e+00 1.625492e-06 ; 0.329293 -1.625492e-06 0.000000e+00 2.397205e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1212 + C_Lyso_152 CZ_Lyso_154 1 0.000000e+00 2.720879e-06 ; 0.343737 -2.720879e-06 0.000000e+00 1.960500e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1200 1213 C_Lyso_152 C_Lyso_154 1 3.424657e-03 1.680268e-05 ; 0.412218 1.745001e-01 9.170295e-01 3.192204e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1200 1216 + C_Lyso_152 O_Lyso_154 1 0.000000e+00 4.888255e-07 ; 0.297918 -4.888255e-07 0.000000e+00 2.447492e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1200 1217 C_Lyso_152 N_Lyso_155 1 2.398302e-03 4.947713e-06 ; 0.356793 2.906320e-01 9.972228e-01 3.715257e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1218 C_Lyso_152 CA_Lyso_155 1 7.576914e-03 5.291471e-05 ; 0.437201 2.712366e-01 9.996507e-01 5.409180e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1219 C_Lyso_152 CB_Lyso_155 1 8.909245e-03 8.093250e-05 ; 0.456787 2.451878e-01 9.253763e-01 8.265912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1220 @@ -58133,14 +67014,20 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O_Lyso_153 1 0.000000e+00 4.585876e-06 ; 0.359020 -4.585876e-06 9.999982e-01 8.692288e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1206 O_Lyso_152 N_Lyso_154 1 0.000000e+00 2.049873e-06 ; 0.335720 -2.049873e-06 9.992827e-01 5.713040e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1207 O_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.012288e-06 ; 0.361690 -5.012288e-06 9.914406e-01 4.324484e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1208 - O_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.596295e-06 ; 0.342397 -2.596295e-06 8.469600e-04 1.634434e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1209 + O_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.432590e-06 ; 0.340543 -2.432590e-06 8.469600e-04 1.634434e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1209 + O_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.263338e-06 ; 0.356845 -4.263338e-06 0.000000e+00 1.609806e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1210 + O_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.625614e-06 ; 0.342717 -2.625614e-06 0.000000e+00 5.520033e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1211 + O_Lyso_152 NE_Lyso_154 1 0.000000e+00 3.872575e-07 ; 0.292191 -3.872575e-07 0.000000e+00 1.292479e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1212 + O_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.228323e-07 ; 0.294339 -4.228323e-07 0.000000e+00 8.826787e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1213 + O_Lyso_152 NH1_Lyso_154 1 0.000000e+00 5.437652e-07 ; 0.300574 -5.437652e-07 0.000000e+00 3.439567e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1214 + O_Lyso_152 NH2_Lyso_154 1 0.000000e+00 5.437652e-07 ; 0.300574 -5.437652e-07 0.000000e+00 3.439567e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1215 O_Lyso_152 C_Lyso_154 1 1.681142e-03 3.815672e-06 ; 0.362516 1.851731e-01 8.018346e-01 2.272995e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1216 O_Lyso_152 O_Lyso_154 1 1.907230e-03 1.142449e-05 ; 0.426160 7.959932e-02 3.398515e-01 7.346490e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1217 O_Lyso_152 N_Lyso_155 1 6.542734e-04 4.217880e-07 ; 0.293916 2.537256e-01 9.794164e-01 7.423175e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1218 O_Lyso_152 CA_Lyso_155 1 2.199252e-03 5.194968e-06 ; 0.364937 2.327594e-01 9.984950e-01 1.132875e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1219 O_Lyso_152 CB_Lyso_155 1 3.656577e-03 1.504636e-05 ; 0.400307 2.221560e-01 9.194258e-01 1.279279e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1220 O_Lyso_152 OG1_Lyso_155 1 7.874700e-04 6.292669e-07 ; 0.304626 2.463617e-01 7.967795e-01 6.958255e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1201 1221 - O_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.326911e-06 ; 0.349545 -3.326911e-06 3.719100e-04 1.172206e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1201 1222 + O_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.015570e-06 ; 0.346695 -3.015570e-06 3.719100e-04 1.172206e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1201 1222 O_Lyso_152 C_Lyso_155 1 2.454200e-03 4.438537e-06 ; 0.349051 3.392500e-01 9.856722e-01 4.280775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1223 O_Lyso_152 O_Lyso_155 1 6.055042e-03 4.296460e-05 ; 0.438361 2.133357e-01 2.435188e-01 4.015060e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1224 O_Lyso_152 N_Lyso_156 1 3.671394e-04 9.911127e-08 ; 0.254223 3.400000e-01 1.000000e+00 4.259750e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1225 @@ -58149,7 +67036,6 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O_Lyso_156 1 5.570504e-03 3.215083e-05 ; 0.423529 2.412886e-01 1.496483e-01 4.780300e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1228 O_Lyso_152 N_Lyso_157 1 1.404736e-03 1.566042e-06 ; 0.322009 3.150110e-01 6.182547e-01 5.519000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1229 O_Lyso_152 CA_Lyso_157 1 6.628530e-03 4.186870e-05 ; 0.429944 2.623523e-01 2.244401e-01 5.693500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1230 - O_Lyso_152 CB_Lyso_157 1 0.000000e+00 6.109663e-06 ; 0.367707 -6.109663e-06 6.613500e-05 4.326350e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1231 O_Lyso_152 C_Lyso_157 1 1.433243e-03 4.842826e-06 ; 0.387373 1.060427e-01 1.108728e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1234 O_Lyso_152 O_Lyso_157 1 3.576710e-03 9.538503e-06 ; 0.372391 3.352951e-01 9.134421e-01 1.480000e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1235 O_Lyso_152 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1201 1249 @@ -58162,52 +67048,121 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1201 1284 N_Lyso_153 CA_Lyso_154 1 0.000000e+00 4.463292e-06 ; 0.358210 -4.463292e-06 1.000000e+00 9.998679e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1208 N_Lyso_153 CB_Lyso_154 1 0.000000e+00 6.103708e-06 ; 0.367677 -6.103708e-06 4.999412e-01 2.080529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1209 + N_Lyso_153 CG_Lyso_154 1 0.000000e+00 2.907072e-06 ; 0.345638 -2.907072e-06 0.000000e+00 1.177101e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1210 + N_Lyso_153 CD_Lyso_154 1 0.000000e+00 1.253541e-06 ; 0.322239 -1.253541e-06 0.000000e+00 6.852752e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1211 N_Lyso_153 C_Lyso_154 1 1.849571e-03 9.413223e-06 ; 0.414742 9.085396e-02 2.273505e-01 3.957600e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1202 1216 + N_Lyso_153 O_Lyso_154 1 0.000000e+00 2.049222e-07 ; 0.277097 -2.049222e-07 0.000000e+00 1.404700e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1202 1217 N_Lyso_153 N_Lyso_155 1 3.187636e-03 1.129740e-05 ; 0.390468 2.248532e-01 3.208572e-01 4.238572e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1202 1218 N_Lyso_153 CA_Lyso_155 1 7.527646e-03 8.831993e-05 ; 0.476687 1.603983e-01 4.904961e-02 2.239710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1219 - N_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.134955e-05 ; 0.387182 -1.134955e-05 1.337775e-04 3.485080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1220 - N_Lyso_153 OG1_Lyso_155 1 0.000000e+00 9.495497e-07 ; 0.314867 -9.495497e-07 1.076850e-04 1.826545e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1202 1221 + N_Lyso_153 CB_Lyso_155 1 0.000000e+00 8.597614e-06 ; 0.378325 -8.597614e-06 1.337775e-04 3.485080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1220 + N_Lyso_153 OG1_Lyso_155 1 0.000000e+00 6.867926e-07 ; 0.306480 -6.867926e-07 1.076850e-04 1.826545e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1202 1221 + N_Lyso_153 CG2_Lyso_155 1 0.000000e+00 3.137794e-06 ; 0.347845 -3.137794e-06 0.000000e+00 3.695465e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1202 1222 N_Lyso_153 CA_Lyso_156 1 3.299045e-03 2.575771e-05 ; 0.445403 1.056353e-01 1.100072e-02 4.947825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1226 CA_Lyso_153 CB_Lyso_154 1 0.000000e+00 5.358367e-05 ; 0.440642 -5.358367e-05 1.000000e+00 9.999974e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1209 CA_Lyso_153 CG_Lyso_154 1 0.000000e+00 3.363927e-04 ; 0.513536 -3.363927e-04 1.312181e-01 8.647133e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1210 - CA_Lyso_153 CD_Lyso_154 1 0.000000e+00 5.203783e-05 ; 0.439569 -5.203783e-05 1.588000e-05 3.155733e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1211 + CA_Lyso_153 CD_Lyso_154 1 0.000000e+00 3.011739e-05 ; 0.419986 -3.011739e-05 1.588000e-05 3.155733e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1211 + CA_Lyso_153 NE_Lyso_154 1 0.000000e+00 3.121713e-06 ; 0.347696 -3.121713e-06 0.000000e+00 1.231877e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1212 + CA_Lyso_153 CZ_Lyso_154 1 0.000000e+00 4.645370e-06 ; 0.359406 -4.645370e-06 0.000000e+00 7.844152e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1213 + CA_Lyso_153 NH1_Lyso_154 1 0.000000e+00 4.548132e-06 ; 0.358773 -4.548132e-06 0.000000e+00 1.183908e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1214 + CA_Lyso_153 NH2_Lyso_154 1 0.000000e+00 4.548132e-06 ; 0.358773 -4.548132e-06 0.000000e+00 1.183908e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1215 CA_Lyso_153 C_Lyso_154 1 0.000000e+00 1.017026e-05 ; 0.383658 -1.017026e-05 9.999862e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1216 CA_Lyso_153 O_Lyso_154 1 0.000000e+00 3.911635e-05 ; 0.429236 -3.911635e-05 1.539743e-01 6.510325e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1217 CA_Lyso_153 N_Lyso_155 1 0.000000e+00 6.117589e-06 ; 0.367746 -6.117589e-06 9.999859e-01 5.027475e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1218 CA_Lyso_153 CA_Lyso_155 1 0.000000e+00 5.003656e-05 ; 0.438134 -5.003656e-05 9.998371e-01 4.741279e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1219 CA_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.722997e-04 ; 0.485688 -1.722997e-04 2.674284e-01 2.264743e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1220 - CA_Lyso_153 OG1_Lyso_155 1 0.000000e+00 4.264528e-06 ; 0.356853 -4.264528e-06 1.390985e-03 6.588425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1221 + CA_Lyso_153 OG1_Lyso_155 1 0.000000e+00 4.233629e-06 ; 0.356637 -4.233629e-06 1.390985e-03 6.588425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1221 + CA_Lyso_153 CG2_Lyso_155 1 0.000000e+00 2.032888e-05 ; 0.406452 -2.032888e-05 0.000000e+00 1.189257e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1203 1222 CA_Lyso_153 C_Lyso_155 1 4.849054e-03 6.982721e-05 ; 0.493243 8.418395e-02 1.360812e-01 2.693241e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1223 + CA_Lyso_153 O_Lyso_155 1 0.000000e+00 2.632579e-06 ; 0.342793 -2.632579e-06 0.000000e+00 3.453530e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1224 CA_Lyso_153 N_Lyso_156 1 5.537310e-03 3.801589e-05 ; 0.435958 2.016381e-01 9.557969e-01 1.973702e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1225 CA_Lyso_153 CA_Lyso_156 1 1.099683e-02 1.546247e-04 ; 0.491287 1.955221e-01 9.280227e-01 2.155689e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1226 - CA_Lyso_153 N_Lyso_157 1 0.000000e+00 1.502892e-05 ; 0.396349 -1.502892e-05 2.305000e-06 3.635425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1229 + CA_Lyso_153 O_Lyso_156 1 0.000000e+00 4.574480e-06 ; 0.358945 -4.574480e-06 0.000000e+00 2.796545e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1228 + CA_Lyso_153 CA_Lyso_157 1 0.000000e+00 6.740938e-05 ; 0.449152 -6.740938e-05 0.000000e+00 1.733690e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1230 + CA_Lyso_153 CB_Lyso_157 1 0.000000e+00 2.288364e-05 ; 0.410482 -2.288364e-05 0.000000e+00 5.922510e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1231 + CA_Lyso_153 OG1_Lyso_157 1 0.000000e+00 6.256271e-06 ; 0.368434 -6.256271e-06 0.000000e+00 2.609103e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1232 + CA_Lyso_153 CG2_Lyso_157 1 0.000000e+00 8.999669e-06 ; 0.379768 -8.999669e-06 0.000000e+00 5.952420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1203 1233 + CA_Lyso_153 CD1_Lyso_158 1 0.000000e+00 1.324300e-05 ; 0.392192 -1.324300e-05 0.000000e+00 1.585767e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1240 + CA_Lyso_153 NE1_Lyso_158 1 0.000000e+00 1.062450e-05 ; 0.385058 -1.062450e-05 0.000000e+00 2.265285e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1203 1242 + CA_Lyso_153 CZ2_Lyso_158 1 0.000000e+00 1.436026e-05 ; 0.394848 -1.436026e-05 0.000000e+00 2.776290e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1245 + CA_Lyso_153 CZ3_Lyso_158 1 0.000000e+00 1.363319e-05 ; 0.393142 -1.363319e-05 0.000000e+00 1.928340e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1246 + CA_Lyso_153 CH2_Lyso_158 1 0.000000e+00 1.391129e-05 ; 0.393804 -1.391129e-05 0.000000e+00 2.216792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1247 CB_Lyso_153 CA_Lyso_154 1 0.000000e+00 2.763423e-05 ; 0.416985 -2.763423e-05 9.999832e-01 9.999989e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1208 CB_Lyso_153 CB_Lyso_154 1 0.000000e+00 1.767174e-05 ; 0.401735 -1.767174e-05 7.854079e-01 4.673069e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1209 CB_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.144615e-04 ; 0.469413 -1.144615e-04 1.186462e-02 1.552821e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1210 - CB_Lyso_153 C_Lyso_154 1 0.000000e+00 5.596571e-06 ; 0.365029 -5.596571e-06 4.224875e-04 5.253810e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1216 - CB_Lyso_153 CA_Lyso_156 1 0.000000e+00 2.866760e-05 ; 0.418263 -2.866760e-05 1.195000e-06 2.068673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1226 + CB_Lyso_153 CD_Lyso_154 1 0.000000e+00 7.903742e-06 ; 0.375681 -7.903742e-06 0.000000e+00 2.846931e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1211 + CB_Lyso_153 NE_Lyso_154 1 0.000000e+00 3.165554e-06 ; 0.348100 -3.165554e-06 0.000000e+00 3.948442e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1212 + CB_Lyso_153 CZ_Lyso_154 1 0.000000e+00 5.331688e-06 ; 0.363557 -5.331688e-06 0.000000e+00 3.331987e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1213 + CB_Lyso_153 NH1_Lyso_154 1 0.000000e+00 2.779903e-06 ; 0.344352 -2.779903e-06 0.000000e+00 1.573740e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1214 + CB_Lyso_153 NH2_Lyso_154 1 0.000000e+00 2.779903e-06 ; 0.344352 -2.779903e-06 0.000000e+00 1.573740e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1215 + CB_Lyso_153 C_Lyso_154 1 0.000000e+00 4.710327e-06 ; 0.359822 -4.710327e-06 4.224875e-04 5.253810e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1216 + CB_Lyso_153 O_Lyso_154 1 0.000000e+00 1.424310e-06 ; 0.325687 -1.424310e-06 0.000000e+00 2.123952e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1217 + CB_Lyso_153 N_Lyso_155 1 0.000000e+00 2.404012e-06 ; 0.340208 -2.404012e-06 0.000000e+00 1.262139e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1218 + CB_Lyso_153 CA_Lyso_155 1 0.000000e+00 1.995665e-05 ; 0.405827 -1.995665e-05 0.000000e+00 1.450766e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1219 + CB_Lyso_153 CB_Lyso_155 1 0.000000e+00 2.195321e-05 ; 0.409064 -2.195321e-05 0.000000e+00 1.131519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1220 + CB_Lyso_153 OG1_Lyso_155 1 0.000000e+00 3.851412e-06 ; 0.353836 -3.851412e-06 0.000000e+00 5.565255e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1204 1221 + CB_Lyso_153 CG2_Lyso_155 1 0.000000e+00 1.221516e-05 ; 0.389561 -1.221516e-05 0.000000e+00 7.091143e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1204 1222 + CB_Lyso_153 C_Lyso_155 1 0.000000e+00 2.649986e-06 ; 0.342981 -2.649986e-06 0.000000e+00 2.499441e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1223 + CB_Lyso_153 O_Lyso_155 1 0.000000e+00 2.335054e-06 ; 0.339384 -2.335054e-06 0.000000e+00 3.507288e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1224 + CB_Lyso_153 N_Lyso_156 1 0.000000e+00 2.142979e-06 ; 0.336965 -2.142979e-06 0.000000e+00 1.572500e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1225 + CB_Lyso_153 CA_Lyso_156 1 0.000000e+00 1.617519e-05 ; 0.398784 -1.617519e-05 1.195000e-06 2.068673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1226 + CB_Lyso_153 C_Lyso_156 1 0.000000e+00 3.034006e-06 ; 0.346871 -3.034006e-06 0.000000e+00 6.149195e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1227 + CB_Lyso_153 O_Lyso_156 1 0.000000e+00 1.771955e-06 ; 0.331669 -1.771955e-06 0.000000e+00 4.622435e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1228 + CB_Lyso_153 N_Lyso_157 1 0.000000e+00 2.784151e-06 ; 0.344396 -2.784151e-06 0.000000e+00 1.589767e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1229 + CB_Lyso_153 CA_Lyso_157 1 0.000000e+00 2.725721e-05 ; 0.416508 -2.725721e-05 0.000000e+00 3.800852e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1230 + CB_Lyso_153 CB_Lyso_157 1 0.000000e+00 1.161307e-05 ; 0.387923 -1.161307e-05 0.000000e+00 6.971887e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1231 + CB_Lyso_153 OG1_Lyso_157 1 0.000000e+00 2.342144e-06 ; 0.339470 -2.342144e-06 0.000000e+00 3.322495e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1204 1232 + CB_Lyso_153 CG2_Lyso_157 1 0.000000e+00 9.967696e-06 ; 0.383015 -9.967696e-06 0.000000e+00 6.920175e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1204 1233 + CB_Lyso_153 CB_Lyso_158 1 0.000000e+00 1.155044e-05 ; 0.387748 -1.155044e-05 0.000000e+00 1.466167e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1238 + CB_Lyso_153 CD1_Lyso_158 1 0.000000e+00 5.017157e-06 ; 0.361719 -5.017157e-06 0.000000e+00 2.155785e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1240 + CB_Lyso_153 NE1_Lyso_158 1 0.000000e+00 4.015938e-06 ; 0.355071 -4.015938e-06 0.000000e+00 3.078915e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1204 1242 + CB_Lyso_153 CE2_Lyso_158 1 0.000000e+00 5.075133e-06 ; 0.362066 -5.075133e-06 0.000000e+00 2.335935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1243 + CB_Lyso_153 CE3_Lyso_158 1 0.000000e+00 4.900142e-06 ; 0.361008 -4.900142e-06 0.000000e+00 1.833392e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1244 + CB_Lyso_153 CZ2_Lyso_158 1 0.000000e+00 5.394880e-06 ; 0.363914 -5.394880e-06 0.000000e+00 3.636595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1245 + CB_Lyso_153 CZ3_Lyso_158 1 0.000000e+00 5.225624e-06 ; 0.362948 -5.225624e-06 0.000000e+00 2.876982e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1246 + CB_Lyso_153 CH2_Lyso_158 1 0.000000e+00 5.279984e-06 ; 0.363262 -5.279984e-06 0.000000e+00 3.101835e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1247 C_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.260681e-04 ; 0.473206 -1.260681e-04 9.998634e-01 9.995141e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1210 C_Lyso_153 CD_Lyso_154 1 0.000000e+00 7.362494e-06 ; 0.373467 -7.362494e-06 3.284410e-03 4.380692e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1211 + C_Lyso_153 NE_Lyso_154 1 0.000000e+00 8.219089e-07 ; 0.311101 -8.219089e-07 0.000000e+00 2.251447e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1212 + C_Lyso_153 CZ_Lyso_154 1 0.000000e+00 7.922722e-07 ; 0.310151 -7.922722e-07 0.000000e+00 6.176437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1205 1213 + C_Lyso_153 NH1_Lyso_154 1 0.000000e+00 9.605027e-07 ; 0.315168 -9.605027e-07 0.000000e+00 9.041292e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1214 + C_Lyso_153 NH2_Lyso_154 1 0.000000e+00 9.605027e-07 ; 0.315168 -9.605027e-07 0.000000e+00 9.041292e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1215 C_Lyso_153 O_Lyso_154 1 0.000000e+00 4.121881e-06 ; 0.355843 -4.121881e-06 9.999829e-01 8.854532e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1205 1217 C_Lyso_153 N_Lyso_155 1 0.000000e+00 1.610721e-06 ; 0.329042 -1.610721e-06 1.000000e+00 9.480467e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1218 C_Lyso_153 CA_Lyso_155 1 0.000000e+00 9.076175e-06 ; 0.380036 -9.076175e-06 1.000000e+00 7.597150e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1219 C_Lyso_153 CB_Lyso_155 1 0.000000e+00 5.687704e-05 ; 0.442838 -5.687704e-05 1.687133e-01 2.751048e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1220 + C_Lyso_153 OG1_Lyso_155 1 0.000000e+00 8.384847e-07 ; 0.311619 -8.384847e-07 0.000000e+00 4.962717e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1205 1221 + C_Lyso_153 CG2_Lyso_155 1 0.000000e+00 4.187572e-06 ; 0.356312 -4.187572e-06 0.000000e+00 1.351394e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1205 1222 C_Lyso_153 C_Lyso_155 1 2.467314e-03 1.443306e-05 ; 0.424478 1.054460e-01 2.931119e-01 3.853221e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1205 1223 + C_Lyso_153 O_Lyso_155 1 0.000000e+00 5.378777e-07 ; 0.300301 -5.378777e-07 0.000000e+00 3.044892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1205 1224 C_Lyso_153 N_Lyso_156 1 2.035623e-03 5.380230e-06 ; 0.371835 1.925456e-01 8.285520e-01 2.038081e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1225 C_Lyso_153 CA_Lyso_156 1 4.924225e-03 3.587638e-05 ; 0.440296 1.689690e-01 3.779201e-01 1.463291e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1226 + C_Lyso_153 CB_Lyso_157 1 0.000000e+00 1.436776e-05 ; 0.394865 -1.436776e-05 0.000000e+00 2.786747e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1231 + C_Lyso_153 OG1_Lyso_157 1 0.000000e+00 1.166401e-06 ; 0.320310 -1.166401e-06 0.000000e+00 1.657447e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1205 1232 + C_Lyso_153 CG2_Lyso_157 1 0.000000e+00 5.264144e-06 ; 0.363171 -5.264144e-06 0.000000e+00 3.034557e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1205 1233 O_Lyso_153 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1206 O_Lyso_153 CB_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999732e-01 9.999351e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1209 O_Lyso_153 CG_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.207241e-02 6.491803e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1210 + O_Lyso_153 CD_Lyso_154 1 0.000000e+00 3.317297e-06 ; 0.349461 -3.317297e-06 0.000000e+00 1.644388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1211 + O_Lyso_153 NE_Lyso_154 1 0.000000e+00 4.124260e-07 ; 0.293728 -4.124260e-07 0.000000e+00 1.910048e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1212 + O_Lyso_153 CZ_Lyso_154 1 0.000000e+00 5.517253e-07 ; 0.300938 -5.517253e-07 0.000000e+00 8.555730e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1213 + O_Lyso_153 NH1_Lyso_154 1 0.000000e+00 5.233294e-07 ; 0.299616 -5.233294e-07 0.000000e+00 2.603265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1214 + O_Lyso_153 NH2_Lyso_154 1 0.000000e+00 5.233294e-07 ; 0.299616 -5.233294e-07 0.000000e+00 2.603265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1215 O_Lyso_153 C_Lyso_154 1 0.000000e+00 5.978384e-07 ; 0.302958 -5.978384e-07 1.000000e+00 9.817093e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1216 O_Lyso_153 O_Lyso_154 1 0.000000e+00 2.499638e-06 ; 0.341316 -2.499638e-06 1.000000e+00 8.641316e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1217 O_Lyso_153 N_Lyso_155 1 0.000000e+00 2.883878e-06 ; 0.345407 -2.883878e-06 9.709310e-01 6.013807e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1218 O_Lyso_153 CA_Lyso_155 1 0.000000e+00 9.420687e-06 ; 0.381218 -9.420687e-06 8.182331e-01 4.506770e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1219 - O_Lyso_153 CB_Lyso_155 1 0.000000e+00 4.966658e-06 ; 0.361414 -4.966658e-06 5.560800e-04 2.331395e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1220 + O_Lyso_153 CB_Lyso_155 1 0.000000e+00 4.362219e-06 ; 0.357527 -4.362219e-06 5.560800e-04 2.331395e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1220 + O_Lyso_153 OG1_Lyso_155 1 0.000000e+00 7.633549e-07 ; 0.309191 -7.633549e-07 0.000000e+00 6.751631e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1206 1221 + O_Lyso_153 CG2_Lyso_155 1 0.000000e+00 3.362342e-06 ; 0.349854 -3.362342e-06 0.000000e+00 1.593866e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1206 1222 O_Lyso_153 C_Lyso_155 1 1.010324e-03 2.530632e-06 ; 0.368520 1.008399e-01 1.424430e-01 2.046089e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1223 O_Lyso_153 O_Lyso_155 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.361465e-02 6.526841e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1224 O_Lyso_153 N_Lyso_156 1 5.294126e-04 3.993870e-07 ; 0.301717 1.754425e-01 4.300993e-01 1.470283e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1225 O_Lyso_153 CA_Lyso_156 1 1.409485e-03 3.354711e-06 ; 0.365398 1.480492e-01 2.252042e-01 1.304168e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1226 - O_Lyso_153 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1228 + O_Lyso_153 C_Lyso_156 1 0.000000e+00 8.532306e-07 ; 0.312073 -8.532306e-07 0.000000e+00 1.774002e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1227 + O_Lyso_153 O_Lyso_156 1 0.000000e+00 4.201061e-06 ; 0.356407 -4.201061e-06 0.000000e+00 6.812677e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1228 + O_Lyso_153 CB_Lyso_157 1 0.000000e+00 4.770809e-06 ; 0.360205 -4.770809e-06 0.000000e+00 3.810035e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1231 + O_Lyso_153 OG1_Lyso_157 1 0.000000e+00 3.928681e-07 ; 0.292541 -3.928681e-07 0.000000e+00 2.448977e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1206 1232 + O_Lyso_153 CG2_Lyso_157 1 0.000000e+00 1.709709e-06 ; 0.330682 -1.709709e-06 0.000000e+00 3.525945e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1206 1233 O_Lyso_153 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1235 O_Lyso_153 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1249 O_Lyso_153 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1254 @@ -58218,13 +67173,21 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_153 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1283 O_Lyso_153 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1284 N_Lyso_154 CD_Lyso_154 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.671002e-01 9.459099e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1211 + N_Lyso_154 NE_Lyso_154 1 0.000000e+00 8.523327e-07 ; 0.312045 -8.523327e-07 0.000000e+00 6.711585e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1212 + N_Lyso_154 CZ_Lyso_154 1 0.000000e+00 5.080739e-07 ; 0.298878 -5.080739e-07 0.000000e+00 6.286230e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1207 1213 + N_Lyso_154 NH1_Lyso_154 1 0.000000e+00 3.235536e-07 ; 0.287847 -3.235536e-07 0.000000e+00 7.289180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1214 + N_Lyso_154 NH2_Lyso_154 1 0.000000e+00 3.235536e-07 ; 0.287847 -3.235536e-07 0.000000e+00 7.289180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1215 N_Lyso_154 CA_Lyso_155 1 0.000000e+00 6.017424e-06 ; 0.367241 -6.017424e-06 9.999879e-01 9.999604e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1219 N_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.568083e-05 ; 0.397754 -1.568083e-05 8.349166e-01 3.441497e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1220 - N_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.325744e-07 ; 0.311436 -8.325744e-07 1.955500e-05 4.126892e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1221 + N_Lyso_154 OG1_Lyso_155 1 0.000000e+00 3.969986e-07 ; 0.292796 -3.969986e-07 1.955500e-05 4.126892e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1221 N_Lyso_154 CG2_Lyso_155 1 0.000000e+00 1.634069e-06 ; 0.329437 -1.634069e-06 4.352740e-03 1.056391e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1207 1222 N_Lyso_154 C_Lyso_155 1 0.000000e+00 3.294149e-06 ; 0.349257 -3.294149e-06 4.329671e-02 5.372107e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1207 1223 + N_Lyso_154 O_Lyso_155 1 0.000000e+00 2.417335e-07 ; 0.280939 -2.417335e-07 0.000000e+00 2.279922e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1207 1224 N_Lyso_154 N_Lyso_156 1 1.490629e-03 5.129950e-06 ; 0.388559 1.082845e-01 1.816741e-01 2.261323e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1225 - N_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.357494e-06 ; 0.357495 -4.357494e-06 1.426252e-03 4.796045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1226 + N_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.351758e-06 ; 0.357456 -4.351758e-06 1.426252e-03 4.796045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1226 + N_Lyso_154 CB_Lyso_157 1 0.000000e+00 8.320694e-06 ; 0.377294 -8.320694e-06 0.000000e+00 2.743722e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1231 + N_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.911533e-07 ; 0.306642 -6.911533e-07 0.000000e+00 1.906887e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1232 + N_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.088029e-06 ; 0.347382 -3.088029e-06 0.000000e+00 3.281847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1207 1233 CA_Lyso_154 NE_Lyso_154 1 0.000000e+00 3.531928e-05 ; 0.425599 -3.531928e-05 9.999266e-01 9.995202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1212 CA_Lyso_154 CZ_Lyso_154 1 0.000000e+00 2.142796e-05 ; 0.408240 -2.142796e-05 3.768663e-01 5.322104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1213 CA_Lyso_154 NH1_Lyso_154 1 0.000000e+00 1.894797e-06 ; 0.333526 -1.894797e-06 5.530900e-03 1.801876e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1214 @@ -58233,9 +67196,25 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CA_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.463674e-05 ; 0.395476 -1.463674e-05 7.036954e-01 7.691206e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1208 1221 CA_Lyso_154 CG2_Lyso_155 1 0.000000e+00 2.044146e-05 ; 0.406639 -2.044146e-05 9.963562e-01 7.440504e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1208 1222 CA_Lyso_154 C_Lyso_155 1 0.000000e+00 1.901343e-05 ; 0.404193 -1.901343e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1223 - CA_Lyso_154 O_Lyso_155 1 0.000000e+00 5.135632e-06 ; 0.362423 -5.135632e-06 7.348600e-04 6.500231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1224 + CA_Lyso_154 O_Lyso_155 1 0.000000e+00 4.708168e-06 ; 0.359808 -4.708168e-06 7.348600e-04 6.500231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1224 CA_Lyso_154 N_Lyso_156 1 0.000000e+00 1.466389e-05 ; 0.395537 -1.466389e-05 9.997893e-01 5.757595e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1225 CA_Lyso_154 CA_Lyso_156 1 0.000000e+00 6.264500e-05 ; 0.446417 -6.264500e-05 4.850095e-01 3.460772e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1208 1226 + CA_Lyso_154 C_Lyso_156 1 0.000000e+00 5.407283e-06 ; 0.363983 -5.407283e-06 0.000000e+00 1.451527e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1227 + CA_Lyso_154 O_Lyso_156 1 0.000000e+00 2.447815e-06 ; 0.340720 -2.447815e-06 0.000000e+00 2.333562e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1228 + CA_Lyso_154 N_Lyso_157 1 0.000000e+00 2.546205e-06 ; 0.341841 -2.546205e-06 0.000000e+00 8.264895e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1229 + CA_Lyso_154 CA_Lyso_157 1 0.000000e+00 3.387336e-05 ; 0.424119 -3.387336e-05 0.000000e+00 2.602322e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1208 1230 + CA_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.994745e-05 ; 0.438069 -4.994745e-05 0.000000e+00 6.065265e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1208 1231 + CA_Lyso_154 OG1_Lyso_157 1 0.000000e+00 5.196819e-06 ; 0.362781 -5.196819e-06 0.000000e+00 2.893829e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1208 1232 + CA_Lyso_154 CG2_Lyso_157 1 0.000000e+00 2.008079e-05 ; 0.406036 -2.008079e-05 0.000000e+00 4.328774e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1208 1233 + CA_Lyso_154 O_Lyso_157 1 0.000000e+00 4.226241e-06 ; 0.356585 -4.226241e-06 0.000000e+00 1.615827e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1235 + CA_Lyso_154 CB_Lyso_158 1 0.000000e+00 3.448205e-05 ; 0.424749 -3.448205e-05 0.000000e+00 2.494320e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1208 1238 + CA_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.491099e-05 ; 0.396088 -1.491099e-05 0.000000e+00 3.658972e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1240 + CA_Lyso_154 NE1_Lyso_158 1 0.000000e+00 5.791067e-06 ; 0.366069 -5.791067e-06 0.000000e+00 6.116140e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1208 1242 + CA_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.440750e-05 ; 0.394956 -1.440750e-05 0.000000e+00 2.842817e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1243 + CA_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.378570e-05 ; 0.393507 -1.378570e-05 0.000000e+00 2.081542e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1244 + CA_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.520345e-05 ; 0.396730 -1.520345e-05 0.000000e+00 4.236677e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1245 + CA_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.468100e-05 ; 0.395576 -1.468100e-05 0.000000e+00 3.260545e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1246 + CA_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.463382e-05 ; 0.395470 -1.463382e-05 0.000000e+00 3.184330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1247 CB_Lyso_154 CZ_Lyso_154 1 0.000000e+00 5.011549e-06 ; 0.361685 -5.011549e-06 9.998567e-01 9.994528e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1213 CB_Lyso_154 NH1_Lyso_154 1 0.000000e+00 2.053738e-06 ; 0.335773 -2.053738e-06 4.730710e-01 6.640442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1214 CB_Lyso_154 NH2_Lyso_154 1 0.000000e+00 2.053738e-06 ; 0.335773 -2.053738e-06 4.730710e-01 6.640442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1215 @@ -58244,6 +67223,27 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CB_Lyso_154 OG1_Lyso_155 1 0.000000e+00 2.017685e-06 ; 0.335278 -2.017685e-06 2.047067e-02 5.573408e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1209 1221 CB_Lyso_154 CG2_Lyso_155 1 2.004559e-03 9.814110e-06 ; 0.412071 1.023592e-01 9.896393e-01 1.380587e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1209 1222 CB_Lyso_154 C_Lyso_155 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.609707e-03 6.474542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1223 + CB_Lyso_154 O_Lyso_155 1 0.000000e+00 1.974402e-06 ; 0.334672 -1.974402e-06 0.000000e+00 2.632949e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1224 + CB_Lyso_154 N_Lyso_156 1 0.000000e+00 3.902269e-06 ; 0.354223 -3.902269e-06 0.000000e+00 2.067248e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1225 + CB_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.341651e-05 ; 0.392618 -1.341651e-05 0.000000e+00 1.621848e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1209 1226 + CB_Lyso_154 C_Lyso_156 1 0.000000e+00 2.970148e-06 ; 0.346257 -2.970148e-06 0.000000e+00 1.618607e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1227 + CB_Lyso_154 O_Lyso_156 1 0.000000e+00 2.631219e-06 ; 0.342778 -2.631219e-06 0.000000e+00 2.112721e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1228 + CB_Lyso_154 N_Lyso_157 1 0.000000e+00 4.408134e-06 ; 0.357839 -4.408134e-06 0.000000e+00 5.302222e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1229 + CB_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.517896e-05 ; 0.396677 -1.517896e-05 0.000000e+00 1.815546e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1230 + CB_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.768162e-05 ; 0.417045 -2.768162e-05 0.000000e+00 3.979963e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1231 + CB_Lyso_154 OG1_Lyso_157 1 0.000000e+00 4.480422e-06 ; 0.358325 -4.480422e-06 0.000000e+00 2.110204e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1209 1232 + CB_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.457377e-05 ; 0.395334 -1.457377e-05 0.000000e+00 3.135270e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1209 1233 + CB_Lyso_154 O_Lyso_157 1 0.000000e+00 2.099665e-06 ; 0.336392 -2.099665e-06 0.000000e+00 1.892570e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1235 + CB_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.472657e-05 ; 0.425000 -3.472657e-05 0.000000e+00 2.622952e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1237 + CB_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.766592e-05 ; 0.401724 -1.766592e-05 0.000000e+00 3.702455e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1209 1238 + CB_Lyso_154 CD1_Lyso_158 1 0.000000e+00 4.429765e-06 ; 0.357985 -4.429765e-06 0.000000e+00 6.073672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1240 + CB_Lyso_154 NE1_Lyso_158 1 0.000000e+00 9.006009e-06 ; 0.379791 -9.006009e-06 0.000000e+00 7.136230e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1209 1242 + CB_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.316502e-06 ; 0.373272 -7.316502e-06 0.000000e+00 3.975490e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1243 + CB_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.016353e-06 ; 0.371971 -7.016353e-06 0.000000e+00 2.915720e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1244 + CB_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 7.461052e-06 ; 0.373881 -7.461052e-06 0.000000e+00 4.615667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1245 + CB_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.198347e-06 ; 0.372766 -7.198347e-06 0.000000e+00 3.518740e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1246 + CB_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.162337e-06 ; 0.372610 -7.162337e-06 0.000000e+00 3.390260e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1247 + CB_Lyso_154 CG_Lyso_159 1 0.000000e+00 6.429820e-06 ; 0.369275 -6.429820e-06 0.000000e+00 1.590857e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1253 CG_Lyso_154 NH1_Lyso_154 1 0.000000e+00 3.345412e-06 ; 0.349707 -3.345412e-06 9.999578e-01 9.971186e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1214 CG_Lyso_154 NH2_Lyso_154 1 0.000000e+00 3.345412e-06 ; 0.349707 -3.345412e-06 9.999578e-01 9.971186e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1215 CG_Lyso_154 O_Lyso_154 1 0.000000e+00 2.732299e-06 ; 0.343857 -2.732299e-06 9.998239e-01 9.668159e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1217 @@ -58252,6 +67252,29 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CG_Lyso_154 CB_Lyso_155 1 0.000000e+00 3.947404e-05 ; 0.429562 -3.947404e-05 9.227719e-01 2.777572e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1220 CG_Lyso_154 OG1_Lyso_155 1 0.000000e+00 3.479105e-06 ; 0.350851 -3.479105e-06 7.999235e-03 4.597007e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1210 1221 CG_Lyso_154 CG2_Lyso_155 1 2.908975e-03 1.518603e-05 ; 0.416502 1.393079e-01 8.731397e-01 5.982621e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1222 + CG_Lyso_154 C_Lyso_155 1 0.000000e+00 6.519962e-06 ; 0.369704 -6.519962e-06 0.000000e+00 2.766900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1223 + CG_Lyso_154 O_Lyso_155 1 0.000000e+00 3.588656e-06 ; 0.351758 -3.588656e-06 0.000000e+00 1.778680e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1224 + CG_Lyso_154 N_Lyso_156 1 0.000000e+00 5.920234e-06 ; 0.366743 -5.920234e-06 0.000000e+00 1.053623e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1225 + CG_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.778879e-05 ; 0.401956 -1.778879e-05 0.000000e+00 1.124768e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1210 1226 + CG_Lyso_154 C_Lyso_156 1 0.000000e+00 3.585096e-06 ; 0.351729 -3.585096e-06 0.000000e+00 2.070243e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1227 + CG_Lyso_154 O_Lyso_156 1 0.000000e+00 3.875048e-06 ; 0.354016 -3.875048e-06 0.000000e+00 1.610363e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1228 + CG_Lyso_154 N_Lyso_157 1 0.000000e+00 4.297685e-06 ; 0.357083 -4.297685e-06 0.000000e+00 4.356002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1229 + CG_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.421701e-05 ; 0.394518 -1.421701e-05 0.000000e+00 1.198990e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1230 + CG_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.196603e-05 ; 0.409084 -2.196603e-05 0.000000e+00 2.313651e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1231 + CG_Lyso_154 OG1_Lyso_157 1 0.000000e+00 3.159194e-06 ; 0.348042 -3.159194e-06 0.000000e+00 1.166478e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1210 1232 + CG_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.417634e-05 ; 0.394424 -1.417634e-05 0.000000e+00 1.945278e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1233 + CG_Lyso_154 O_Lyso_157 1 0.000000e+00 2.121351e-06 ; 0.336680 -2.121351e-06 0.000000e+00 2.030592e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1235 + CG_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.492620e-05 ; 0.425203 -3.492620e-05 0.000000e+00 2.732880e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1237 + CG_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.736228e-05 ; 0.401144 -1.736228e-05 0.000000e+00 3.255427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1210 1238 + CG_Lyso_154 CD1_Lyso_158 1 0.000000e+00 7.453152e-06 ; 0.373848 -7.453152e-06 0.000000e+00 4.578155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1240 + CG_Lyso_154 NE1_Lyso_158 1 0.000000e+00 3.966583e-06 ; 0.354706 -3.966583e-06 0.000000e+00 6.196295e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1210 1242 + CG_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.046342e-06 ; 0.372103 -7.046342e-06 0.000000e+00 3.007452e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1243 + CG_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.145461e-06 ; 0.372537 -7.145461e-06 0.000000e+00 3.331675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1244 + CG_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 7.467898e-06 ; 0.373910 -7.467898e-06 0.000000e+00 4.648422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1245 + CG_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.392831e-06 ; 0.373595 -7.392831e-06 0.000000e+00 4.301610e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1246 + CG_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.288038e-06 ; 0.373151 -7.288038e-06 0.000000e+00 3.860307e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1247 + CG_Lyso_154 CG_Lyso_159 1 0.000000e+00 6.479904e-06 ; 0.369514 -6.479904e-06 0.000000e+00 1.675322e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1253 + CG_Lyso_154 CB_Lyso_160 1 0.000000e+00 1.168023e-05 ; 0.388109 -1.168023e-05 0.000000e+00 1.578325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1260 CD_Lyso_154 C_Lyso_154 1 0.000000e+00 3.026477e-06 ; 0.346799 -3.026477e-06 9.999801e-01 9.943564e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1216 CD_Lyso_154 O_Lyso_154 1 0.000000e+00 2.192558e-06 ; 0.337608 -2.192558e-06 3.910394e-01 2.812951e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1217 CD_Lyso_154 N_Lyso_155 1 0.000000e+00 7.848378e-06 ; 0.375461 -7.848378e-06 4.089216e-01 3.183212e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1218 @@ -58259,42 +67282,165 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CD_Lyso_154 CB_Lyso_155 1 0.000000e+00 2.861474e-05 ; 0.418199 -2.861474e-05 1.404612e-01 5.844222e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1220 CD_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.155499e-06 ; 0.320060 -1.155499e-06 3.348810e-03 1.399879e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1211 1221 CD_Lyso_154 CG2_Lyso_155 1 3.240441e-03 1.659208e-05 ; 0.415161 1.582149e-01 4.659140e-01 2.218749e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1222 - CD_Lyso_154 C_Lyso_155 1 0.000000e+00 7.011830e-06 ; 0.371951 -7.011830e-06 6.407000e-05 4.426969e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1223 + CD_Lyso_154 C_Lyso_155 1 0.000000e+00 3.998018e-06 ; 0.354939 -3.998018e-06 6.407000e-05 4.426969e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1223 + CD_Lyso_154 O_Lyso_155 1 0.000000e+00 2.112429e-06 ; 0.336562 -2.112429e-06 0.000000e+00 6.158475e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1224 + CD_Lyso_154 N_Lyso_156 1 0.000000e+00 2.500885e-06 ; 0.341330 -2.500885e-06 0.000000e+00 3.756694e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1225 + CD_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.223412e-05 ; 0.389611 -1.223412e-05 0.000000e+00 6.123316e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1226 + CD_Lyso_154 C_Lyso_156 1 0.000000e+00 2.598514e-06 ; 0.342421 -2.598514e-06 0.000000e+00 9.922542e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1227 + CD_Lyso_154 O_Lyso_156 1 0.000000e+00 2.372972e-06 ; 0.339840 -2.372972e-06 0.000000e+00 9.660390e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1228 + CD_Lyso_154 N_Lyso_157 1 0.000000e+00 3.762504e-06 ; 0.353148 -3.762504e-06 0.000000e+00 1.680460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1229 + CD_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.401613e-05 ; 0.394051 -1.401613e-05 0.000000e+00 9.646660e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1230 + CD_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.064725e-05 ; 0.406979 -2.064725e-05 0.000000e+00 1.798153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1231 + CD_Lyso_154 OG1_Lyso_157 1 0.000000e+00 2.995968e-06 ; 0.346507 -2.995968e-06 0.000000e+00 8.827252e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1211 1232 + CD_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.162816e-05 ; 0.387965 -1.162816e-05 0.000000e+00 1.619562e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1233 + CD_Lyso_154 O_Lyso_157 1 0.000000e+00 2.158494e-06 ; 0.337168 -2.158494e-06 0.000000e+00 2.290770e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1235 + CD_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.746071e-05 ; 0.427692 -3.746071e-05 0.000000e+00 4.602407e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1237 + CD_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.837825e-05 ; 0.403050 -1.837825e-05 0.000000e+00 5.007102e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1238 + CD_Lyso_154 CG_Lyso_158 1 0.000000e+00 6.633628e-06 ; 0.370237 -6.633628e-06 0.000000e+00 1.963622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1239 + CD_Lyso_154 CD1_Lyso_158 1 0.000000e+00 7.533739e-06 ; 0.374183 -7.533739e-06 0.000000e+00 5.777052e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1240 + CD_Lyso_154 CD2_Lyso_158 1 0.000000e+00 6.703343e-06 ; 0.370559 -6.703343e-06 0.000000e+00 2.110240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1241 + CD_Lyso_154 NE1_Lyso_158 1 0.000000e+00 4.549663e-06 ; 0.358783 -4.549663e-06 0.000000e+00 6.983800e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1211 1242 + CD_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.417085e-06 ; 0.373697 -7.417085e-06 0.000000e+00 4.410740e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1243 + CD_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.466748e-06 ; 0.373905 -7.466748e-06 0.000000e+00 4.642905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1244 + CD_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 5.732840e-06 ; 0.365761 -5.732840e-06 0.000000e+00 5.743097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1245 + CD_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.313409e-06 ; 0.373259 -7.313409e-06 0.000000e+00 5.694250e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1246 + CD_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.453361e-06 ; 0.373849 -7.453361e-06 0.000000e+00 4.579145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1247 + CD_Lyso_154 CA_Lyso_159 1 0.000000e+00 3.396388e-05 ; 0.424214 -3.396388e-05 0.000000e+00 2.242190e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1251 + CD_Lyso_154 CB_Lyso_159 1 0.000000e+00 1.648436e-05 ; 0.399413 -1.648436e-05 0.000000e+00 2.244062e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1252 + CD_Lyso_154 CG_Lyso_159 1 0.000000e+00 7.035880e-06 ; 0.372057 -7.035880e-06 0.000000e+00 2.975125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1253 + CD_Lyso_154 OD1_Lyso_159 1 0.000000e+00 1.732832e-06 ; 0.331052 -1.732832e-06 0.000000e+00 2.161845e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1211 1254 + CD_Lyso_154 OD2_Lyso_159 1 0.000000e+00 1.732832e-06 ; 0.331052 -1.732832e-06 0.000000e+00 2.161845e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1211 1255 + CD_Lyso_154 CA_Lyso_160 1 0.000000e+00 3.271917e-05 ; 0.422896 -3.271917e-05 0.000000e+00 1.735817e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1259 + CD_Lyso_154 CB_Lyso_160 1 0.000000e+00 1.231674e-05 ; 0.389829 -1.231674e-05 0.000000e+00 2.265647e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1260 NE_Lyso_154 C_Lyso_154 1 0.000000e+00 2.976829e-07 ; 0.285855 -2.976829e-07 8.329805e-02 8.701175e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1216 NE_Lyso_154 O_Lyso_154 1 0.000000e+00 1.927539e-07 ; 0.275687 -1.927539e-07 1.324759e-02 1.962435e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1217 NE_Lyso_154 N_Lyso_155 1 0.000000e+00 1.831494e-06 ; 0.332583 -1.831494e-06 6.386822e-03 1.517373e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1212 1218 NE_Lyso_154 CA_Lyso_155 1 0.000000e+00 7.779490e-06 ; 0.375185 -7.779490e-06 3.073065e-02 1.410308e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1219 NE_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.377020e-04 ; 0.476700 -1.377020e-04 1.931219e-02 5.462497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1220 + NE_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.424964e-07 ; 0.308478 -7.424964e-07 0.000000e+00 3.165482e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1212 1221 NE_Lyso_154 CG2_Lyso_155 1 2.171243e-03 6.336892e-06 ; 0.378031 1.859861e-01 1.949117e-01 5.439475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1212 1222 + NE_Lyso_154 C_Lyso_155 1 0.000000e+00 1.763743e-06 ; 0.331540 -1.763743e-06 0.000000e+00 4.366892e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1223 + NE_Lyso_154 O_Lyso_155 1 0.000000e+00 9.461303e-07 ; 0.314772 -9.461303e-07 0.000000e+00 1.572687e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1224 + NE_Lyso_154 N_Lyso_156 1 0.000000e+00 3.365142e-07 ; 0.288791 -3.365142e-07 0.000000e+00 6.067462e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1212 1225 + NE_Lyso_154 CA_Lyso_156 1 0.000000e+00 3.475358e-06 ; 0.350819 -3.475358e-06 0.000000e+00 2.128003e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1212 1226 + NE_Lyso_154 C_Lyso_156 1 0.000000e+00 1.640550e-06 ; 0.329546 -1.640550e-06 0.000000e+00 2.559032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1227 + NE_Lyso_154 O_Lyso_156 1 0.000000e+00 5.361224e-07 ; 0.300219 -5.361224e-07 0.000000e+00 3.099250e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1228 + NE_Lyso_154 CA_Lyso_157 1 0.000000e+00 8.060331e-06 ; 0.376296 -8.060331e-06 0.000000e+00 2.191182e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1230 + NE_Lyso_154 CB_Lyso_157 1 0.000000e+00 9.012692e-06 ; 0.379814 -9.012692e-06 0.000000e+00 4.987787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1231 + NE_Lyso_154 OG1_Lyso_157 1 0.000000e+00 7.200563e-07 ; 0.307690 -7.200563e-07 0.000000e+00 2.536507e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1212 1232 + NE_Lyso_154 CG2_Lyso_157 1 0.000000e+00 2.017438e-06 ; 0.335274 -2.017438e-06 0.000000e+00 6.229537e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1212 1233 + NE_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.511273e-06 ; 0.327299 -1.511273e-06 0.000000e+00 1.460547e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1240 + NE_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.234443e-06 ; 0.321827 -1.234443e-06 0.000000e+00 2.354475e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1212 1242 + NE_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.517463e-06 ; 0.327411 -1.517463e-06 0.000000e+00 1.500297e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1244 + NE_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.565990e-06 ; 0.328271 -1.565990e-06 0.000000e+00 1.851835e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1245 + NE_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.573141e-06 ; 0.328396 -1.573141e-06 0.000000e+00 1.910187e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1246 + NE_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.558725e-06 ; 0.328144 -1.558725e-06 0.000000e+00 1.794385e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1247 CZ_Lyso_154 C_Lyso_154 1 1.976040e-03 1.007127e-05 ; 0.414841 9.692755e-02 4.916988e-02 7.615147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1216 CZ_Lyso_154 O_Lyso_154 1 0.000000e+00 4.826807e-06 ; 0.360555 -4.826807e-06 1.002359e-02 4.587687e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1217 CZ_Lyso_154 N_Lyso_155 1 0.000000e+00 2.397443e-05 ; 0.412078 -2.397443e-05 1.276701e-02 4.024685e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1213 1218 CZ_Lyso_154 CA_Lyso_155 1 6.270799e-03 6.962798e-05 ; 0.472328 1.411894e-01 1.085903e-01 7.175885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1219 CZ_Lyso_154 CB_Lyso_155 1 7.126598e-03 7.471087e-05 ; 0.467825 1.699498e-01 1.570922e-01 5.968820e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1220 + CZ_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.305001e-06 ; 0.323321 -1.305001e-06 0.000000e+00 3.666900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1213 1221 CZ_Lyso_154 CG2_Lyso_155 1 1.382053e-03 2.348654e-06 ; 0.345448 2.033155e-01 2.557028e-01 5.112505e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1222 + CZ_Lyso_154 C_Lyso_155 1 0.000000e+00 2.914872e-06 ; 0.345715 -2.914872e-06 0.000000e+00 3.195112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1223 + CZ_Lyso_154 O_Lyso_155 1 0.000000e+00 6.394618e-07 ; 0.304662 -6.394618e-07 0.000000e+00 1.082048e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1224 + CZ_Lyso_154 N_Lyso_156 1 0.000000e+00 1.679841e-06 ; 0.330196 -1.679841e-06 0.000000e+00 3.034587e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1213 1225 + CZ_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.412521e-06 ; 0.357869 -4.412521e-06 0.000000e+00 2.063581e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1213 1226 + CZ_Lyso_154 C_Lyso_156 1 0.000000e+00 2.935845e-06 ; 0.345922 -2.935845e-06 0.000000e+00 3.368360e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1227 + CZ_Lyso_154 O_Lyso_156 1 0.000000e+00 9.229873e-07 ; 0.314123 -9.229873e-07 0.000000e+00 3.080617e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1228 + CZ_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.516564e-05 ; 0.396648 -1.516564e-05 0.000000e+00 4.157137e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1230 + CZ_Lyso_154 CB_Lyso_157 1 0.000000e+00 5.193574e-06 ; 0.362762 -5.193574e-06 0.000000e+00 6.220142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1231 + CZ_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.253261e-06 ; 0.322233 -1.253261e-06 0.000000e+00 2.726230e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1213 1232 + CZ_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.929457e-06 ; 0.354428 -3.929457e-06 0.000000e+00 6.996402e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1233 + CZ_Lyso_154 CA_Lyso_158 1 0.000000e+00 1.401691e-05 ; 0.394053 -1.401691e-05 0.000000e+00 2.337320e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1237 + CZ_Lyso_154 CB_Lyso_158 1 0.000000e+00 6.897894e-06 ; 0.371444 -6.897894e-06 0.000000e+00 2.579917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1213 1238 + CZ_Lyso_154 CD1_Lyso_158 1 0.000000e+00 2.865164e-06 ; 0.345220 -2.865164e-06 0.000000e+00 2.819245e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1240 + CZ_Lyso_154 NE1_Lyso_158 1 0.000000e+00 2.266611e-06 ; 0.338544 -2.266611e-06 0.000000e+00 3.736290e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1213 1242 + CZ_Lyso_154 CE2_Lyso_158 1 0.000000e+00 2.773787e-06 ; 0.344289 -2.773787e-06 0.000000e+00 2.239847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1243 + CZ_Lyso_154 CE3_Lyso_158 1 0.000000e+00 2.851882e-06 ; 0.345086 -2.851882e-06 0.000000e+00 2.726525e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1244 + CZ_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 2.932133e-06 ; 0.345885 -2.932133e-06 0.000000e+00 3.337020e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1245 + CZ_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 2.996299e-06 ; 0.346510 -2.996299e-06 0.000000e+00 3.922122e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1246 + CZ_Lyso_154 CH2_Lyso_158 1 0.000000e+00 2.909735e-06 ; 0.345664 -2.909735e-06 0.000000e+00 3.154047e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1247 + CZ_Lyso_154 CG_Lyso_159 1 0.000000e+00 2.665464e-06 ; 0.343148 -2.665464e-06 0.000000e+00 1.705195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1253 + CZ_Lyso_154 CB_Lyso_160 1 0.000000e+00 4.924885e-06 ; 0.361160 -4.924885e-06 0.000000e+00 1.897277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1260 NH1_Lyso_154 C_Lyso_154 1 6.842498e-04 1.419200e-06 ; 0.357112 8.247567e-02 2.971263e-02 6.077070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1216 NH1_Lyso_154 O_Lyso_154 1 0.000000e+00 1.364785e-07 ; 0.267869 -1.364785e-07 1.125117e-02 3.634670e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1217 -NH1_Lyso_154 N_Lyso_155 1 0.000000e+00 1.026552e-06 ; 0.316919 -1.026552e-06 4.651775e-04 2.474300e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1214 1218 NH1_Lyso_154 CA_Lyso_155 1 3.952191e-03 2.967844e-05 ; 0.442521 1.315754e-01 1.069294e-01 8.502077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1219 NH1_Lyso_154 CB_Lyso_155 1 4.601767e-03 3.455843e-05 ; 0.442525 1.531917e-01 1.314066e-01 6.892845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1220 -NH1_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.874323e-07 ; 0.313096 -8.874323e-07 5.001125e-04 4.594490e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1221 +NH1_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.063286e-07 ; 0.307197 -7.063286e-07 0.000000e+00 2.215050e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1221 NH1_Lyso_154 CG2_Lyso_155 1 8.459290e-04 8.840517e-07 ; 0.318560 2.023626e-01 2.168543e-01 4.416007e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1222 -NH1_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1254 -NH1_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1255 +NH1_Lyso_154 C_Lyso_155 1 0.000000e+00 1.548192e-06 ; 0.327958 -1.548192e-06 0.000000e+00 1.714242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1223 +NH1_Lyso_154 O_Lyso_155 1 0.000000e+00 5.785465e-07 ; 0.302131 -5.785465e-07 0.000000e+00 5.526102e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1224 +NH1_Lyso_154 N_Lyso_156 1 0.000000e+00 8.936111e-07 ; 0.313277 -8.936111e-07 0.000000e+00 1.652305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1214 1225 +NH1_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.233098e-06 ; 0.356633 -4.233098e-06 0.000000e+00 1.589509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1226 +NH1_Lyso_154 C_Lyso_156 1 0.000000e+00 1.670944e-06 ; 0.330050 -1.670944e-06 0.000000e+00 2.919702e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1227 +NH1_Lyso_154 O_Lyso_156 1 0.000000e+00 5.181070e-07 ; 0.299365 -5.181070e-07 0.000000e+00 2.424375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1228 +NH1_Lyso_154 CA_Lyso_157 1 0.000000e+00 4.089342e-06 ; 0.355608 -4.089342e-06 0.000000e+00 6.866487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1230 +NH1_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.795880e-06 ; 0.360362 -4.795880e-06 0.000000e+00 8.181425e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1231 +NH1_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.916588e-07 ; 0.306660 -6.916588e-07 0.000000e+00 1.916427e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1232 +NH1_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.301764e-06 ; 0.349324 -3.301764e-06 0.000000e+00 5.464165e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1233 +NH1_Lyso_154 CA_Lyso_158 1 0.000000e+00 8.307880e-06 ; 0.377246 -8.307880e-06 0.000000e+00 2.713525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1237 +NH1_Lyso_154 CB_Lyso_158 1 0.000000e+00 4.081840e-06 ; 0.355553 -4.081840e-06 0.000000e+00 2.966567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1238 +NH1_Lyso_154 CG_Lyso_158 1 0.000000e+00 1.547294e-06 ; 0.327943 -1.547294e-06 0.000000e+00 1.707575e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1239 +NH1_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.683895e-06 ; 0.330263 -1.683895e-06 0.000000e+00 3.088425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1240 +NH1_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.317252e-06 ; 0.323573 -1.317252e-06 0.000000e+00 3.774045e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1214 1242 +NH1_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.636859e-06 ; 0.329484 -1.636859e-06 0.000000e+00 2.518380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1243 +NH1_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.677398e-06 ; 0.330156 -1.677398e-06 0.000000e+00 3.002600e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1244 +NH1_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.729380e-06 ; 0.330997 -1.729380e-06 0.000000e+00 3.762120e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1245 +NH1_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.748028e-06 ; 0.331293 -1.748028e-06 0.000000e+00 4.079102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1246 +NH1_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.714442e-06 ; 0.330758 -1.714442e-06 0.000000e+00 3.526057e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1247 +NH1_Lyso_154 CA_Lyso_159 1 0.000000e+00 7.631202e-06 ; 0.374584 -7.631202e-06 0.000000e+00 1.512560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1251 +NH1_Lyso_154 CB_Lyso_159 1 0.000000e+00 3.762063e-06 ; 0.353144 -3.762063e-06 0.000000e+00 1.679142e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1252 +NH1_Lyso_154 CG_Lyso_159 1 0.000000e+00 1.614913e-06 ; 0.329114 -1.614913e-06 0.000000e+00 2.289680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1253 +NH1_Lyso_154 OD1_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1254 +NH1_Lyso_154 OD2_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1255 +NH1_Lyso_154 CB_Lyso_160 1 0.000000e+00 2.915247e-06 ; 0.345719 -2.915247e-06 0.000000e+00 2.173377e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1260 NH2_Lyso_154 C_Lyso_154 1 6.842498e-04 1.419200e-06 ; 0.357112 8.247567e-02 2.971263e-02 6.077070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1216 NH2_Lyso_154 O_Lyso_154 1 0.000000e+00 1.364785e-07 ; 0.267869 -1.364785e-07 1.125117e-02 3.634670e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1217 -NH2_Lyso_154 N_Lyso_155 1 0.000000e+00 1.026552e-06 ; 0.316919 -1.026552e-06 4.651775e-04 2.474300e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1215 1218 NH2_Lyso_154 CA_Lyso_155 1 3.952191e-03 2.967844e-05 ; 0.442521 1.315754e-01 1.069294e-01 8.502077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1219 NH2_Lyso_154 CB_Lyso_155 1 4.601767e-03 3.455843e-05 ; 0.442525 1.531917e-01 1.314066e-01 6.892845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1220 -NH2_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.874323e-07 ; 0.313096 -8.874323e-07 5.001125e-04 4.594490e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1221 +NH2_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.063286e-07 ; 0.307197 -7.063286e-07 0.000000e+00 2.215050e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1221 NH2_Lyso_154 CG2_Lyso_155 1 8.459290e-04 8.840517e-07 ; 0.318560 2.023626e-01 2.168543e-01 4.416007e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1222 -NH2_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1254 -NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1255 +NH2_Lyso_154 C_Lyso_155 1 0.000000e+00 1.548192e-06 ; 0.327958 -1.548192e-06 0.000000e+00 1.714242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1223 +NH2_Lyso_154 O_Lyso_155 1 0.000000e+00 5.785465e-07 ; 0.302131 -5.785465e-07 0.000000e+00 5.526102e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1224 +NH2_Lyso_154 N_Lyso_156 1 0.000000e+00 8.936111e-07 ; 0.313277 -8.936111e-07 0.000000e+00 1.652305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1215 1225 +NH2_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.233098e-06 ; 0.356633 -4.233098e-06 0.000000e+00 1.589509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1226 +NH2_Lyso_154 C_Lyso_156 1 0.000000e+00 1.670944e-06 ; 0.330050 -1.670944e-06 0.000000e+00 2.919702e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1227 +NH2_Lyso_154 O_Lyso_156 1 0.000000e+00 5.181070e-07 ; 0.299365 -5.181070e-07 0.000000e+00 2.424375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1228 +NH2_Lyso_154 CA_Lyso_157 1 0.000000e+00 4.089342e-06 ; 0.355608 -4.089342e-06 0.000000e+00 6.866487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1230 +NH2_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.795880e-06 ; 0.360362 -4.795880e-06 0.000000e+00 8.181425e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1231 +NH2_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.916588e-07 ; 0.306660 -6.916588e-07 0.000000e+00 1.916427e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1232 +NH2_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.301764e-06 ; 0.349324 -3.301764e-06 0.000000e+00 5.464165e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1233 +NH2_Lyso_154 CA_Lyso_158 1 0.000000e+00 8.307880e-06 ; 0.377246 -8.307880e-06 0.000000e+00 2.713525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1237 +NH2_Lyso_154 CB_Lyso_158 1 0.000000e+00 4.081840e-06 ; 0.355553 -4.081840e-06 0.000000e+00 2.966567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1238 +NH2_Lyso_154 CG_Lyso_158 1 0.000000e+00 1.547294e-06 ; 0.327943 -1.547294e-06 0.000000e+00 1.707575e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1239 +NH2_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.683895e-06 ; 0.330263 -1.683895e-06 0.000000e+00 3.088425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1240 +NH2_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.317252e-06 ; 0.323573 -1.317252e-06 0.000000e+00 3.774045e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1215 1242 +NH2_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.636859e-06 ; 0.329484 -1.636859e-06 0.000000e+00 2.518380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1243 +NH2_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.677398e-06 ; 0.330156 -1.677398e-06 0.000000e+00 3.002600e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1244 +NH2_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.729380e-06 ; 0.330997 -1.729380e-06 0.000000e+00 3.762120e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1245 +NH2_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.748028e-06 ; 0.331293 -1.748028e-06 0.000000e+00 4.079102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1246 +NH2_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.714442e-06 ; 0.330758 -1.714442e-06 0.000000e+00 3.526057e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1247 +NH2_Lyso_154 CA_Lyso_159 1 0.000000e+00 7.631202e-06 ; 0.374584 -7.631202e-06 0.000000e+00 1.512560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1251 +NH2_Lyso_154 CB_Lyso_159 1 0.000000e+00 3.762063e-06 ; 0.353144 -3.762063e-06 0.000000e+00 1.679142e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1252 +NH2_Lyso_154 CG_Lyso_159 1 0.000000e+00 1.614913e-06 ; 0.329114 -1.614913e-06 0.000000e+00 2.289680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1253 +NH2_Lyso_154 OD1_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1254 +NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1255 +NH2_Lyso_154 CB_Lyso_160 1 0.000000e+00 2.915247e-06 ; 0.345719 -2.915247e-06 0.000000e+00 2.173377e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1260 C_Lyso_154 OG1_Lyso_155 1 0.000000e+00 6.702018e-06 ; 0.370553 -6.702018e-06 9.965567e-01 8.550028e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1216 1221 C_Lyso_154 CG2_Lyso_155 1 0.000000e+00 4.472716e-06 ; 0.358273 -4.472716e-06 9.999404e-01 9.893115e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1216 1222 C_Lyso_154 O_Lyso_155 1 0.000000e+00 1.303661e-05 ; 0.391679 -1.303661e-05 9.424409e-01 9.127775e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1216 1224 C_Lyso_154 N_Lyso_156 1 0.000000e+00 4.202387e-06 ; 0.356417 -4.202387e-06 9.999700e-01 9.904276e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1216 1225 C_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.237291e-05 ; 0.389977 -1.237291e-05 9.112256e-01 7.419671e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1216 1226 + C_Lyso_154 C_Lyso_156 1 0.000000e+00 1.458918e-06 ; 0.326339 -1.458918e-06 0.000000e+00 3.745519e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1216 1227 + C_Lyso_154 O_Lyso_156 1 0.000000e+00 6.301850e-07 ; 0.304291 -6.301850e-07 0.000000e+00 4.133103e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1216 1228 + C_Lyso_154 N_Lyso_157 1 0.000000e+00 8.266212e-07 ; 0.311250 -8.266212e-07 0.000000e+00 2.825488e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1216 1229 + C_Lyso_154 CA_Lyso_157 1 0.000000e+00 7.324229e-06 ; 0.373305 -7.324229e-06 0.000000e+00 3.461928e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1216 1230 + C_Lyso_154 CB_Lyso_157 1 0.000000e+00 9.793797e-06 ; 0.382454 -9.793797e-06 0.000000e+00 6.576840e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1216 1231 + C_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.072251e-06 ; 0.318071 -1.072251e-06 0.000000e+00 3.294809e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1216 1232 + C_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.806892e-06 ; 0.353493 -3.806892e-06 0.000000e+00 4.313349e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1216 1233 + C_Lyso_154 NE1_Lyso_158 1 0.000000e+00 2.166401e-06 ; 0.337270 -2.166401e-06 0.000000e+00 2.682400e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1216 1242 + C_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 2.612892e-06 ; 0.342579 -2.612892e-06 0.000000e+00 1.493790e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1216 1245 O_Lyso_154 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1217 O_Lyso_154 CB_Lyso_155 1 0.000000e+00 8.590432e-06 ; 0.378298 -8.590432e-06 1.000000e+00 9.999959e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1220 O_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.158523e-06 ; 0.320129 -1.158523e-06 2.766762e-03 6.478978e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1217 1221 @@ -58303,18 +67449,38 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- O_Lyso_154 O_Lyso_155 1 0.000000e+00 9.796090e-06 ; 0.382462 -9.796090e-06 9.997488e-01 9.636800e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1224 O_Lyso_154 N_Lyso_156 1 0.000000e+00 6.330509e-06 ; 0.368796 -6.330509e-06 8.904947e-01 8.575988e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1217 1225 O_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.487830e-05 ; 0.396016 -1.487830e-05 1.516329e-01 5.097691e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1217 1226 - O_Lyso_154 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1228 - O_Lyso_154 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1235 - O_Lyso_154 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1249 - O_Lyso_154 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1254 - O_Lyso_154 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1255 + O_Lyso_154 C_Lyso_156 1 0.000000e+00 5.293850e-07 ; 0.299903 -5.293850e-07 0.000000e+00 4.822685e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1227 + O_Lyso_154 O_Lyso_156 1 0.000000e+00 1.009108e-05 ; 0.383408 -1.009108e-05 0.000000e+00 1.330909e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1228 + O_Lyso_154 N_Lyso_157 1 0.000000e+00 5.624152e-07 ; 0.301420 -5.624152e-07 0.000000e+00 5.149188e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1217 1229 + O_Lyso_154 CA_Lyso_157 1 0.000000e+00 3.414756e-06 ; 0.350305 -3.414756e-06 0.000000e+00 6.404216e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1230 + O_Lyso_154 CB_Lyso_157 1 0.000000e+00 7.216850e-06 ; 0.372846 -7.216850e-06 0.000000e+00 9.086742e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1231 + O_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.863132e-06 ; 0.333058 -1.863132e-06 0.000000e+00 5.424958e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1217 1232 + O_Lyso_154 CG2_Lyso_157 1 0.000000e+00 6.161723e-06 ; 0.367967 -6.161723e-06 0.000000e+00 5.790414e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1217 1233 + O_Lyso_154 C_Lyso_157 1 0.000000e+00 9.009568e-07 ; 0.313491 -9.009568e-07 0.000000e+00 2.587862e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1234 + O_Lyso_154 O_Lyso_157 1 0.000000e+00 7.460013e-06 ; 0.373877 -7.460013e-06 0.000000e+00 1.845005e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1235 + O_Lyso_154 CB_Lyso_158 1 0.000000e+00 2.136557e-06 ; 0.336881 -2.136557e-06 0.000000e+00 2.133325e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1217 1238 + O_Lyso_154 CD1_Lyso_158 1 0.000000e+00 9.439821e-07 ; 0.314712 -9.439821e-07 0.000000e+00 3.637270e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1240 + O_Lyso_154 NE1_Lyso_158 1 0.000000e+00 8.511699e-07 ; 0.312010 -8.511699e-07 0.000000e+00 5.937175e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1217 1242 + O_Lyso_154 CE2_Lyso_158 1 0.000000e+00 9.027620e-07 ; 0.313543 -9.027620e-07 0.000000e+00 2.625087e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1243 + O_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 9.303208e-07 ; 0.314330 -9.303208e-07 0.000000e+00 3.264642e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1245 + O_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 8.548789e-07 ; 0.312123 -8.548789e-07 0.000000e+00 1.797287e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1246 + O_Lyso_154 CH2_Lyso_158 1 0.000000e+00 8.627726e-07 ; 0.312362 -8.627726e-07 0.000000e+00 1.913112e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1247 + O_Lyso_154 O_Lyso_158 1 0.000000e+00 3.103351e-06 ; 0.347525 -3.103351e-06 0.000000e+00 1.805155e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1249 + O_Lyso_154 OD1_Lyso_159 1 0.000000e+00 2.539033e-06 ; 0.341761 -2.539033e-06 0.000000e+00 1.940852e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1217 1254 + O_Lyso_154 OD2_Lyso_159 1 0.000000e+00 2.539033e-06 ; 0.341761 -2.539033e-06 0.000000e+00 1.940852e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1217 1255 O_Lyso_154 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1257 O_Lyso_154 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1262 O_Lyso_154 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1274 O_Lyso_154 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1283 O_Lyso_154 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1284 N_Lyso_155 CA_Lyso_156 1 0.000000e+00 2.969750e-06 ; 0.346253 -2.969750e-06 1.000000e+00 9.581464e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1218 1226 - N_Lyso_155 N_Lyso_157 1 0.000000e+00 6.116110e-07 ; 0.303533 -6.116110e-07 1.253700e-04 7.985227e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1218 1229 + N_Lyso_155 C_Lyso_156 1 0.000000e+00 7.119520e-07 ; 0.307400 -7.119520e-07 0.000000e+00 2.277465e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1218 1227 + N_Lyso_155 O_Lyso_156 1 0.000000e+00 2.224829e-07 ; 0.279002 -2.224829e-07 0.000000e+00 1.745031e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1218 1228 + N_Lyso_155 N_Lyso_157 1 0.000000e+00 2.849401e-07 ; 0.284815 -2.849401e-07 1.253700e-04 7.985227e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1218 1229 + N_Lyso_155 CA_Lyso_157 1 0.000000e+00 8.270862e-06 ; 0.377105 -8.270862e-06 0.000000e+00 2.628140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1218 1230 + N_Lyso_155 CB_Lyso_157 1 0.000000e+00 2.639338e-06 ; 0.342866 -2.639338e-06 0.000000e+00 8.980418e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1218 1231 + N_Lyso_155 OG1_Lyso_157 1 0.000000e+00 7.594050e-07 ; 0.309058 -7.594050e-07 0.000000e+00 3.740495e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1218 1232 + N_Lyso_155 CG2_Lyso_157 1 0.000000e+00 1.118730e-06 ; 0.319198 -1.118730e-06 0.000000e+00 8.696707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1218 1233 CA_Lyso_155 C_Lyso_156 1 0.000000e+00 8.351608e-06 ; 0.377411 -8.351608e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1227 CA_Lyso_155 O_Lyso_156 1 0.000000e+00 4.164223e-06 ; 0.356146 -4.164223e-06 5.018650e-03 6.225818e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1228 CA_Lyso_155 N_Lyso_157 1 0.000000e+00 3.434921e-06 ; 0.350477 -3.434921e-06 1.000000e+00 3.982999e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1219 1229 @@ -58324,12 +67490,23 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- CA_Lyso_155 CG2_Lyso_157 1 3.465534e-03 3.054016e-05 ; 0.454482 9.831256e-02 8.985560e-01 1.355033e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1233 CA_Lyso_155 C_Lyso_157 1 0.000000e+00 1.946439e-05 ; 0.404983 -1.946439e-05 3.478799e-02 2.425292e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1234 CA_Lyso_155 O_Lyso_157 1 0.000000e+00 1.940347e-05 ; 0.404877 -1.940347e-05 2.552493e-02 4.014379e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1235 - CA_Lyso_155 CA_Lyso_159 1 0.000000e+00 8.387598e-05 ; 0.457407 -8.387598e-05 4.771225e-04 2.969482e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1251 + CA_Lyso_155 N_Lyso_158 1 0.000000e+00 8.791382e-06 ; 0.379028 -8.791382e-06 0.000000e+00 4.119975e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1219 1236 + CA_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.571439e-05 ; 0.414491 -2.571439e-05 0.000000e+00 1.034548e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1237 + CA_Lyso_155 CB_Lyso_158 1 0.000000e+00 1.338163e-05 ; 0.392533 -1.338163e-05 0.000000e+00 9.619175e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1219 1238 + CA_Lyso_155 CD1_Lyso_158 1 0.000000e+00 6.465211e-06 ; 0.369444 -6.465211e-06 0.000000e+00 8.396865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1240 + CA_Lyso_155 NE1_Lyso_158 1 0.000000e+00 5.026952e-06 ; 0.361778 -5.026952e-06 0.000000e+00 1.230107e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1219 1242 + CA_Lyso_155 CE2_Lyso_158 1 0.000000e+00 3.818134e-06 ; 0.353580 -3.818134e-06 0.000000e+00 5.643715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1243 + CA_Lyso_155 CE3_Lyso_158 1 0.000000e+00 1.560972e-05 ; 0.397603 -1.560972e-05 0.000000e+00 5.193632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1244 + CA_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 6.111994e-06 ; 0.367718 -6.111994e-06 0.000000e+00 8.713815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1245 + CA_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.137794e-05 ; 0.387262 -1.137794e-05 0.000000e+00 7.049602e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1246 + CA_Lyso_155 CH2_Lyso_158 1 0.000000e+00 6.538054e-06 ; 0.369789 -6.538054e-06 0.000000e+00 6.468505e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1247 + CA_Lyso_155 O_Lyso_158 1 0.000000e+00 4.521321e-06 ; 0.358596 -4.521321e-06 0.000000e+00 2.571912e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1249 + CA_Lyso_155 CA_Lyso_159 1 0.000000e+00 7.280149e-05 ; 0.452042 -7.280149e-05 4.771225e-04 2.969482e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1251 CA_Lyso_155 CB_Lyso_159 1 1.137084e-02 2.156875e-04 ; 0.516423 1.498649e-01 6.777803e-02 3.790287e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1219 1252 CA_Lyso_155 CG_Lyso_159 1 5.289255e-03 7.096448e-05 ; 0.487462 9.855712e-02 1.915998e-02 2.875782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1253 CA_Lyso_155 OD1_Lyso_159 1 2.252829e-03 1.355401e-05 ; 0.426471 9.361135e-02 1.367317e-02 2.257157e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1219 1254 CA_Lyso_155 OD2_Lyso_159 1 2.252829e-03 1.355401e-05 ; 0.426471 9.361135e-02 1.367317e-02 2.257157e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1219 1255 - CA_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.830424e-05 ; 0.417818 -2.830424e-05 6.073500e-04 2.138050e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1260 + CA_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.516976e-05 ; 0.413752 -2.516976e-05 6.073500e-04 2.138050e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1260 CB_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.708234e-05 ; 0.400601 -1.708234e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1226 CB_Lyso_155 C_Lyso_156 1 0.000000e+00 3.845702e-06 ; 0.353792 -3.845702e-06 9.997978e-01 7.277944e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1227 CB_Lyso_155 O_Lyso_156 1 0.000000e+00 4.277807e-06 ; 0.356945 -4.277807e-06 3.770420e-03 4.019833e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1228 @@ -58340,20 +67517,34 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- CB_Lyso_155 CG2_Lyso_157 1 1.727091e-03 6.029602e-06 ; 0.389489 1.236750e-01 9.827591e-01 9.097014e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1220 1233 CB_Lyso_155 C_Lyso_157 1 5.120803e-03 4.359225e-05 ; 0.451868 1.503858e-01 8.882127e-01 4.917527e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1234 CB_Lyso_155 O_Lyso_157 1 2.099936e-03 8.630596e-06 ; 0.400226 1.277354e-01 7.630687e-01 6.532542e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1235 - CB_Lyso_155 N_Lyso_158 1 0.000000e+00 5.823952e-06 ; 0.366242 -5.823952e-06 9.310500e-05 6.328987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1236 + CB_Lyso_155 N_Lyso_158 1 0.000000e+00 2.652369e-06 ; 0.343007 -2.652369e-06 9.310500e-05 6.328987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1236 CB_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.498781e-05 ; 0.413502 -2.498781e-05 5.076175e-03 2.360731e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1220 1237 + CB_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.257984e-05 ; 0.410025 -2.257984e-05 0.000000e+00 2.046380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1238 + CB_Lyso_155 CG_Lyso_158 1 0.000000e+00 3.999813e-06 ; 0.354952 -3.999813e-06 0.000000e+00 5.754067e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1239 + CB_Lyso_155 CD1_Lyso_158 1 0.000000e+00 8.687533e-06 ; 0.378653 -8.687533e-06 0.000000e+00 1.988599e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1240 + CB_Lyso_155 CD2_Lyso_158 1 0.000000e+00 4.170670e-06 ; 0.356192 -4.170670e-06 0.000000e+00 6.160090e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1241 + CB_Lyso_155 NE1_Lyso_158 1 0.000000e+00 9.583550e-06 ; 0.381763 -9.583550e-06 0.000000e+00 2.835473e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1220 1242 + CB_Lyso_155 CE2_Lyso_158 1 0.000000e+00 7.607655e-06 ; 0.374488 -7.607655e-06 0.000000e+00 1.791450e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1243 + CB_Lyso_155 CE3_Lyso_158 1 0.000000e+00 8.517549e-06 ; 0.378030 -8.517549e-06 0.000000e+00 1.437915e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1244 + CB_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 1.280878e-05 ; 0.391104 -1.280878e-05 0.000000e+00 2.239752e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1245 + CB_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.295811e-05 ; 0.391482 -1.295811e-05 0.000000e+00 1.647146e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1246 + CB_Lyso_155 CH2_Lyso_158 1 0.000000e+00 9.895137e-06 ; 0.382782 -9.895137e-06 0.000000e+00 1.692001e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1247 + CB_Lyso_155 C_Lyso_158 1 0.000000e+00 1.450835e-05 ; 0.395186 -1.450835e-05 0.000000e+00 2.990230e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1248 + CB_Lyso_155 O_Lyso_158 1 0.000000e+00 5.005408e-06 ; 0.361648 -5.005408e-06 0.000000e+00 5.513360e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1249 CB_Lyso_155 N_Lyso_159 1 5.957214e-03 6.338878e-05 ; 0.468988 1.399632e-01 2.129601e-02 6.618375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1250 CB_Lyso_155 CA_Lyso_159 1 1.823485e-02 4.075101e-04 ; 0.530729 2.039886e-01 3.794256e-01 7.488577e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1220 1251 CB_Lyso_155 CB_Lyso_159 1 5.360261e-03 3.117476e-05 ; 0.424069 2.304140e-01 6.392268e-01 7.587382e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1252 CB_Lyso_155 CG_Lyso_159 1 3.541937e-03 1.544259e-05 ; 0.404185 2.030961e-01 4.245673e-01 8.524685e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1253 CB_Lyso_155 OD1_Lyso_159 1 8.191518e-04 9.224867e-07 ; 0.322552 1.818481e-01 2.149600e-01 6.496185e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1220 1254 CB_Lyso_155 OD2_Lyso_159 1 8.191518e-04 9.224867e-07 ; 0.322552 1.818481e-01 2.149600e-01 6.496185e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1220 1255 - CB_Lyso_155 C_Lyso_159 1 0.000000e+00 1.545309e-05 ; 0.397269 -1.545309e-05 4.324000e-04 5.541300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1256 CB_Lyso_155 CB_Lyso_160 1 0.000000e+00 8.968689e-05 ; 0.459968 -8.968689e-05 5.804647e-03 4.643865e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1220 1260 + CB_Lyso_155 OH_Lyso_161 1 0.000000e+00 5.869237e-06 ; 0.366478 -5.869237e-06 0.000000e+00 1.677885e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1220 1272 + CB_Lyso_155 CE_Lyso_162 1 0.000000e+00 3.214993e-05 ; 0.422278 -3.214993e-05 0.000000e+00 1.544057e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1280 OG1_Lyso_155 O_Lyso_155 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 9.889671e-01 7.683449e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1224 OG1_Lyso_155 N_Lyso_156 1 0.000000e+00 5.777153e-07 ; 0.302095 -5.777153e-07 9.944705e-01 6.918344e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1225 OG1_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.303695e-06 ; 0.323294 -1.303695e-06 9.844150e-01 3.324099e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1226 OG1_Lyso_155 C_Lyso_156 1 1.037174e-03 2.152969e-06 ; 0.357161 1.249123e-01 9.191474e-01 8.308003e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1227 +OG1_Lyso_155 O_Lyso_156 1 0.000000e+00 7.349766e-07 ; 0.308217 -7.349766e-07 0.000000e+00 1.039539e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1228 OG1_Lyso_155 N_Lyso_157 1 2.360164e-04 8.760386e-08 ; 0.268079 1.589648e-01 9.830990e-01 4.614583e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1229 OG1_Lyso_155 CA_Lyso_157 1 8.936441e-04 1.334260e-06 ; 0.338075 1.496335e-01 9.847541e-01 5.531529e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1230 OG1_Lyso_155 CB_Lyso_157 1 8.819906e-04 1.346981e-06 ; 0.339351 1.443798e-01 9.850457e-01 6.121786e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1231 @@ -58361,43 +67552,81 @@ OG1_Lyso_155 OG1_Lyso_157 1 1.494880e-04 3.331896e-08 ; 0.246234 1.676722e- OG1_Lyso_155 CG2_Lyso_157 1 1.235298e-03 2.361632e-06 ; 0.352295 1.615368e-01 6.638954e-01 2.965795e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1221 1233 OG1_Lyso_155 C_Lyso_157 1 1.681529e-03 3.065611e-06 ; 0.349517 2.305853e-01 8.955142e-01 1.059442e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1234 OG1_Lyso_155 O_Lyso_157 1 4.019034e-04 2.114336e-07 ; 0.284125 1.909894e-01 9.100270e-01 2.306541e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1235 -OG1_Lyso_155 N_Lyso_158 1 0.000000e+00 1.292786e-06 ; 0.323068 -1.292786e-06 3.247500e-06 1.631262e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1236 -OG1_Lyso_155 CA_Lyso_158 1 0.000000e+00 5.208421e-06 ; 0.362849 -5.208421e-06 7.340525e-04 6.035130e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1237 +OG1_Lyso_155 N_Lyso_158 1 0.000000e+00 6.753382e-07 ; 0.306051 -6.753382e-07 3.247500e-06 1.631262e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1236 +OG1_Lyso_155 CA_Lyso_158 1 0.000000e+00 4.617153e-06 ; 0.359223 -4.617153e-06 7.340525e-04 6.035130e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1237 +OG1_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.213370e-06 ; 0.337874 -2.213370e-06 0.000000e+00 7.767692e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1238 +OG1_Lyso_155 CG_Lyso_158 1 0.000000e+00 1.212805e-06 ; 0.321353 -1.212805e-06 0.000000e+00 2.162225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1239 +OG1_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.189522e-06 ; 0.320834 -1.189522e-06 0.000000e+00 7.242012e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1240 +OG1_Lyso_155 CD2_Lyso_158 1 0.000000e+00 1.236345e-06 ; 0.321868 -1.236345e-06 0.000000e+00 2.474410e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1241 +OG1_Lyso_155 NE1_Lyso_158 1 0.000000e+00 1.963895e-06 ; 0.334523 -1.963895e-06 0.000000e+00 1.082254e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1221 1242 +OG1_Lyso_155 CE2_Lyso_158 1 0.000000e+00 1.825665e-06 ; 0.332495 -1.825665e-06 0.000000e+00 6.595242e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1243 +OG1_Lyso_155 CE3_Lyso_158 1 0.000000e+00 1.362786e-06 ; 0.324491 -1.362786e-06 0.000000e+00 5.105935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1244 +OG1_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 3.826341e-06 ; 0.353643 -3.826341e-06 0.000000e+00 8.053500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1245 +OG1_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.296767e-06 ; 0.323151 -1.296767e-06 0.000000e+00 5.640300e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1246 +OG1_Lyso_155 CH2_Lyso_158 1 0.000000e+00 1.374131e-06 ; 0.324715 -1.374131e-06 0.000000e+00 5.448832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1247 +OG1_Lyso_155 O_Lyso_158 1 0.000000e+00 3.928060e-07 ; 0.292537 -3.928060e-07 0.000000e+00 2.446240e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1249 OG1_Lyso_155 N_Lyso_159 1 1.399714e-03 4.200917e-06 ; 0.379796 1.165936e-01 1.358309e-02 3.009125e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1250 OG1_Lyso_155 CA_Lyso_159 1 6.163992e-03 4.343614e-05 ; 0.437856 2.186819e-01 1.505470e-01 2.239512e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1251 OG1_Lyso_155 CB_Lyso_159 1 2.045941e-03 3.787441e-06 ; 0.350409 2.762996e-01 4.196512e-01 2.059967e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1252 OG1_Lyso_155 CG_Lyso_159 1 9.911745e-04 1.205154e-06 ; 0.326700 2.037970e-01 1.482426e-01 2.936615e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1253 OG1_Lyso_155 OD1_Lyso_159 1 1.598764e-04 3.934087e-08 ; 0.250328 1.624295e-01 5.948384e-02 2.612042e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1221 1254 OG1_Lyso_155 OD2_Lyso_159 1 1.598764e-04 3.934087e-08 ; 0.250328 1.624295e-01 5.948384e-02 2.612042e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1221 1255 -OG1_Lyso_155 C_Lyso_159 1 0.000000e+00 1.609427e-06 ; 0.329020 -1.609427e-06 9.897000e-05 1.726625e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1256 OG1_Lyso_155 CB_Lyso_160 1 3.568834e-04 4.077063e-07 ; 0.323323 7.809898e-02 6.906092e-03 1.536602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1221 1260 CG2_Lyso_155 O_Lyso_155 1 0.000000e+00 1.135682e-05 ; 0.387202 -1.135682e-05 9.800813e-01 9.114613e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1224 CG2_Lyso_155 N_Lyso_156 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.888915e-01 9.569594e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1225 CG2_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.752497e-04 ; 0.486375 -1.752497e-04 1.076491e-02 4.228125e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1226 CG2_Lyso_155 C_Lyso_156 1 0.000000e+00 4.303523e-06 ; 0.357124 -4.303523e-06 1.833420e-03 1.813883e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1227 +CG2_Lyso_155 O_Lyso_156 1 0.000000e+00 3.230117e-06 ; 0.348686 -3.230117e-06 0.000000e+00 1.487483e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1228 CG2_Lyso_155 N_Lyso_157 1 0.000000e+00 3.560214e-05 ; 0.425882 -3.560214e-05 7.549915e-02 5.662023e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1229 CG2_Lyso_155 CA_Lyso_157 1 6.630905e-03 1.128623e-04 ; 0.507181 9.739506e-02 4.945980e-01 7.591447e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1230 CG2_Lyso_155 CB_Lyso_157 1 5.512512e-03 6.350295e-05 ; 0.475234 1.196314e-01 8.189113e-01 8.193712e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1231 CG2_Lyso_155 OG1_Lyso_157 1 1.165226e-03 2.292424e-06 ; 0.353982 1.480695e-01 8.444968e-01 4.888613e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1222 1232 CG2_Lyso_155 CG2_Lyso_157 1 2.875862e-03 2.320968e-05 ; 0.447868 8.908550e-02 2.469460e-01 4.447510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1222 1233 -CG2_Lyso_155 C_Lyso_157 1 0.000000e+00 3.201622e-06 ; 0.348429 -3.201622e-06 1.414555e-03 2.239352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1234 +CG2_Lyso_155 C_Lyso_157 1 0.000000e+00 3.188300e-06 ; 0.348308 -3.188300e-06 1.414555e-03 2.239352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1234 CG2_Lyso_155 O_Lyso_157 1 0.000000e+00 5.022326e-06 ; 0.361750 -5.022326e-06 3.677800e-03 2.946514e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1235 -CG2_Lyso_155 N_Lyso_159 1 0.000000e+00 4.903120e-06 ; 0.361027 -4.903120e-06 8.335000e-06 5.032675e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1250 +CG2_Lyso_155 N_Lyso_158 1 0.000000e+00 3.045593e-06 ; 0.346981 -3.045593e-06 0.000000e+00 2.965917e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1236 +CG2_Lyso_155 CA_Lyso_158 1 0.000000e+00 1.390373e-05 ; 0.393787 -1.390373e-05 0.000000e+00 1.197580e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1237 +CG2_Lyso_155 CB_Lyso_158 1 0.000000e+00 1.233244e-05 ; 0.389871 -1.233244e-05 0.000000e+00 1.129121e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1238 +CG2_Lyso_155 CG_Lyso_158 1 0.000000e+00 5.471781e-06 ; 0.364343 -5.471781e-06 0.000000e+00 4.045090e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1239 +CG2_Lyso_155 CD1_Lyso_158 1 0.000000e+00 5.661371e-06 ; 0.365379 -5.661371e-06 0.000000e+00 1.347125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1240 +CG2_Lyso_155 CD2_Lyso_158 1 0.000000e+00 5.585602e-06 ; 0.364969 -5.585602e-06 0.000000e+00 4.735415e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1241 +CG2_Lyso_155 NE1_Lyso_158 1 0.000000e+00 7.722840e-06 ; 0.374957 -7.722840e-06 0.000000e+00 1.841352e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1222 1242 +CG2_Lyso_155 CE2_Lyso_158 1 0.000000e+00 3.030770e-06 ; 0.346840 -3.030770e-06 0.000000e+00 1.252721e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1243 +CG2_Lyso_155 CE3_Lyso_158 1 0.000000e+00 4.932391e-06 ; 0.361206 -4.932391e-06 0.000000e+00 9.996003e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1244 +CG2_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 5.569795e-06 ; 0.364883 -5.569795e-06 0.000000e+00 1.629865e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1245 +CG2_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 5.707866e-06 ; 0.365628 -5.707866e-06 0.000000e+00 1.159352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1246 +CG2_Lyso_155 CH2_Lyso_158 1 0.000000e+00 6.173449e-06 ; 0.368025 -6.173449e-06 0.000000e+00 1.236975e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1247 +CG2_Lyso_155 C_Lyso_158 1 0.000000e+00 4.895151e-06 ; 0.360978 -4.895151e-06 0.000000e+00 1.820767e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1248 +CG2_Lyso_155 O_Lyso_158 1 0.000000e+00 1.705344e-06 ; 0.330611 -1.705344e-06 0.000000e+00 3.459615e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1249 CG2_Lyso_155 CA_Lyso_159 1 1.120639e-02 1.659496e-04 ; 0.495547 1.891887e-01 1.770876e-01 4.646685e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1251 CG2_Lyso_155 CB_Lyso_159 1 2.937397e-03 8.967120e-06 ; 0.380874 2.405539e-01 4.999279e-01 4.882087e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1252 CG2_Lyso_155 CG_Lyso_159 1 2.382885e-03 6.664731e-06 ; 0.375359 2.129921e-01 3.573241e-01 5.930527e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1253 CG2_Lyso_155 OD1_Lyso_159 1 6.666060e-04 5.984498e-07 ; 0.310594 1.856311e-01 1.783051e-01 5.010142e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1222 1254 CG2_Lyso_155 OD2_Lyso_159 1 6.666060e-04 5.984498e-07 ; 0.310594 1.856311e-01 1.783051e-01 5.010142e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1222 1255 -CG2_Lyso_155 CA_Lyso_160 1 0.000000e+00 2.796744e-05 ; 0.417402 -2.796744e-05 8.551275e-04 2.743435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1259 +CG2_Lyso_155 CA_Lyso_160 1 0.000000e+00 2.607434e-05 ; 0.414971 -2.607434e-05 8.551275e-04 2.743435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1259 CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e-06 2.411392e-03 3.633072e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1222 1260 +CG2_Lyso_155 OH_Lyso_161 1 0.000000e+00 2.087237e-06 ; 0.336226 -2.087237e-06 0.000000e+00 1.488455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1222 1272 +CG2_Lyso_155 CE_Lyso_162 1 0.000000e+00 1.178178e-05 ; 0.388390 -1.178178e-05 0.000000e+00 1.672030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1280 C_Lyso_155 O_Lyso_156 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.781325e-01 8.531457e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1228 C_Lyso_155 N_Lyso_157 1 0.000000e+00 8.743703e-07 ; 0.312710 -8.743703e-07 1.000000e+00 9.386571e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1223 1229 C_Lyso_155 CA_Lyso_157 1 0.000000e+00 5.618297e-06 ; 0.365146 -5.618297e-06 9.999923e-01 6.753534e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1230 C_Lyso_155 CB_Lyso_157 1 0.000000e+00 5.441032e-06 ; 0.364172 -5.441032e-06 9.999628e-01 2.870630e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1231 C_Lyso_155 OG1_Lyso_157 1 1.204329e-03 2.969275e-06 ; 0.367551 1.221180e-01 6.803549e-01 6.489313e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1223 1232 C_Lyso_155 CG2_Lyso_157 1 1.623834e-03 5.632024e-06 ; 0.389063 1.170466e-01 9.413520e-01 9.899129e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1223 1233 - C_Lyso_155 C_Lyso_157 1 0.000000e+00 1.782162e-06 ; 0.331827 -1.782162e-06 8.081375e-04 4.716692e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1234 - C_Lyso_155 O_Lyso_157 1 0.000000e+00 8.625024e-07 ; 0.312354 -8.625024e-07 1.331375e-04 4.819532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1235 + C_Lyso_155 C_Lyso_157 1 0.000000e+00 1.552478e-06 ; 0.328034 -1.552478e-06 8.081375e-04 4.716692e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1234 + C_Lyso_155 O_Lyso_157 1 0.000000e+00 5.614747e-07 ; 0.301378 -5.614747e-07 1.331375e-04 4.819532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1235 + C_Lyso_155 N_Lyso_158 1 0.000000e+00 5.695939e-07 ; 0.301738 -5.695939e-07 0.000000e+00 8.691007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1223 1236 + C_Lyso_155 CA_Lyso_158 1 0.000000e+00 4.976613e-06 ; 0.361475 -4.976613e-06 0.000000e+00 1.006434e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1237 + C_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.267827e-06 ; 0.338559 -2.267827e-06 0.000000e+00 6.803285e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1223 1238 + C_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.108303e-06 ; 0.318949 -1.108303e-06 0.000000e+00 7.199657e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1240 + C_Lyso_155 NE1_Lyso_158 1 0.000000e+00 7.816659e-07 ; 0.309803 -7.816659e-07 0.000000e+00 6.455645e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1223 1242 + C_Lyso_155 CE2_Lyso_158 1 0.000000e+00 2.714901e-06 ; 0.343674 -2.714901e-06 0.000000e+00 1.931210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1243 + C_Lyso_155 CE3_Lyso_158 1 0.000000e+00 2.842159e-06 ; 0.344988 -2.842159e-06 0.000000e+00 2.660592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1244 + C_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 2.695838e-06 ; 0.343472 -2.695838e-06 0.000000e+00 1.840710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1245 + C_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 2.896824e-06 ; 0.345536 -2.896824e-06 0.000000e+00 3.053172e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1246 + C_Lyso_155 CH2_Lyso_158 1 0.000000e+00 2.625391e-06 ; 0.342715 -2.625391e-06 0.000000e+00 1.541545e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1247 + C_Lyso_155 O_Lyso_158 1 0.000000e+00 9.085690e-07 ; 0.313711 -9.085690e-07 0.000000e+00 2.748505e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1249 + C_Lyso_155 CB_Lyso_159 1 0.000000e+00 6.511228e-06 ; 0.369662 -6.511228e-06 0.000000e+00 1.730415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1223 1252 O_Lyso_155 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1224 O_Lyso_155 C_Lyso_156 1 0.000000e+00 5.634701e-07 ; 0.301467 -5.634701e-07 1.000000e+00 9.971471e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1227 O_Lyso_155 O_Lyso_156 1 0.000000e+00 1.452763e-05 ; 0.395230 -1.452763e-05 1.000000e+00 9.548267e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1228 @@ -58406,11 +67635,28 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- O_Lyso_155 CB_Lyso_157 1 1.880008e-03 7.419943e-06 ; 0.397533 1.190855e-01 9.661782e-01 9.769290e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1231 O_Lyso_155 OG1_Lyso_157 1 5.532192e-04 6.966853e-07 ; 0.328617 1.098242e-01 2.486476e-01 3.004601e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1224 1232 O_Lyso_155 CG2_Lyso_157 1 8.818166e-04 1.295037e-06 ; 0.337145 1.501116e-01 9.337846e-01 5.197185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1224 1233 - O_Lyso_155 O_Lyso_157 1 0.000000e+00 6.422557e-06 ; 0.369240 -6.422557e-06 7.941975e-04 1.654262e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1235 - O_Lyso_155 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1249 - O_Lyso_155 OD1_Lyso_159 1 0.000000e+00 6.592713e-06 ; 0.370046 -6.592713e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1254 - O_Lyso_155 OD2_Lyso_159 1 0.000000e+00 6.592713e-06 ; 0.370046 -6.592713e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1255 - O_Lyso_155 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1257 + O_Lyso_155 C_Lyso_157 1 0.000000e+00 4.434871e-07 ; 0.295511 -4.434871e-07 0.000000e+00 2.570969e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1234 + O_Lyso_155 O_Lyso_157 1 0.000000e+00 6.149413e-06 ; 0.367905 -6.149413e-06 7.941975e-04 1.654262e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1235 + O_Lyso_155 N_Lyso_158 1 0.000000e+00 3.020443e-07 ; 0.286202 -3.020443e-07 0.000000e+00 1.032970e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1224 1236 + O_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.444769e-06 ; 0.340685 -2.444769e-06 0.000000e+00 1.562919e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1237 + O_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.470770e-06 ; 0.340986 -2.470770e-06 0.000000e+00 1.315777e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1224 1238 + O_Lyso_155 CG_Lyso_158 1 0.000000e+00 9.225238e-07 ; 0.314110 -9.225238e-07 0.000000e+00 3.069340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1239 + O_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.849110e-06 ; 0.332849 -1.849110e-06 0.000000e+00 1.196753e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1240 + O_Lyso_155 CD2_Lyso_158 1 0.000000e+00 9.182897e-07 ; 0.313989 -9.182897e-07 0.000000e+00 2.968225e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1241 + O_Lyso_155 NE1_Lyso_158 1 0.000000e+00 1.292580e-06 ; 0.323064 -1.292580e-06 0.000000e+00 1.167189e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1224 1242 + O_Lyso_155 CE2_Lyso_158 1 0.000000e+00 6.137305e-07 ; 0.303621 -6.137305e-07 0.000000e+00 5.559685e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1243 + O_Lyso_155 CE3_Lyso_158 1 0.000000e+00 2.321740e-06 ; 0.339222 -2.321740e-06 0.000000e+00 5.691205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1244 + O_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 9.637033e-07 ; 0.315255 -9.637033e-07 0.000000e+00 4.251455e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1245 + O_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 9.736355e-07 ; 0.315524 -9.736355e-07 0.000000e+00 4.599012e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1246 + O_Lyso_155 CH2_Lyso_158 1 0.000000e+00 9.132754e-07 ; 0.313846 -9.132754e-07 0.000000e+00 2.852775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1247 + O_Lyso_155 C_Lyso_158 1 0.000000e+00 9.028830e-07 ; 0.313547 -9.028830e-07 0.000000e+00 2.627600e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1248 + O_Lyso_155 O_Lyso_158 1 0.000000e+00 6.034220e-06 ; 0.367326 -6.034220e-06 0.000000e+00 2.446531e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1249 + O_Lyso_155 CA_Lyso_159 1 0.000000e+00 4.644655e-06 ; 0.359401 -4.644655e-06 0.000000e+00 3.123405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1251 + O_Lyso_155 CB_Lyso_159 1 0.000000e+00 2.165353e-06 ; 0.337257 -2.165353e-06 0.000000e+00 2.342340e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1224 1252 + O_Lyso_155 CG_Lyso_159 1 0.000000e+00 8.753945e-07 ; 0.312740 -8.753945e-07 0.000000e+00 2.114020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1253 + O_Lyso_155 OD1_Lyso_159 1 0.000000e+00 6.152114e-06 ; 0.367919 -6.152114e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1254 + O_Lyso_155 OD2_Lyso_159 1 0.000000e+00 6.152114e-06 ; 0.367919 -6.152114e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1255 + O_Lyso_155 O_Lyso_159 1 0.000000e+00 3.069906e-06 ; 0.347211 -3.069906e-06 0.000000e+00 1.678177e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1257 O_Lyso_155 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1262 O_Lyso_155 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1274 O_Lyso_155 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1224 1283 @@ -58421,16 +67667,74 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- N_Lyso_156 CG2_Lyso_157 1 1.671150e-03 8.956140e-06 ; 0.418329 7.795607e-02 5.820874e-01 1.298708e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1225 1233 N_Lyso_156 C_Lyso_157 1 0.000000e+00 1.067755e-05 ; 0.385217 -1.067755e-05 1.132619e-02 5.117059e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1234 N_Lyso_156 O_Lyso_157 1 0.000000e+00 2.523842e-06 ; 0.341590 -2.523842e-06 6.808402e-03 2.176973e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1225 1235 + N_Lyso_156 N_Lyso_158 1 0.000000e+00 3.205625e-07 ; 0.287625 -3.205625e-07 0.000000e+00 9.283692e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1225 1236 + N_Lyso_156 CA_Lyso_158 1 0.000000e+00 8.898526e-06 ; 0.379411 -8.898526e-06 0.000000e+00 4.519437e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1225 1237 + N_Lyso_156 CD1_Lyso_158 1 0.000000e+00 8.544641e-07 ; 0.312110 -8.544641e-07 0.000000e+00 6.521400e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1240 + N_Lyso_156 NE1_Lyso_158 1 0.000000e+00 5.126347e-07 ; 0.299101 -5.126347e-07 0.000000e+00 6.091953e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1225 1242 + N_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.582170e-06 ; 0.328552 -1.582170e-06 0.000000e+00 1.986493e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1243 + N_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.701094e-06 ; 0.330543 -1.701094e-06 0.000000e+00 3.327680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1244 + N_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 1.615045e-06 ; 0.329116 -1.615045e-06 0.000000e+00 2.290987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1245 + N_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.735225e-06 ; 0.331090 -1.735225e-06 0.000000e+00 3.858727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1246 + N_Lyso_156 CH2_Lyso_158 1 0.000000e+00 1.560323e-06 ; 0.328172 -1.560323e-06 0.000000e+00 1.806870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1247 + N_Lyso_156 O_Lyso_158 1 0.000000e+00 4.936851e-07 ; 0.298163 -4.936851e-07 0.000000e+00 1.737862e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1225 1249 + N_Lyso_156 CB_Lyso_159 1 0.000000e+00 4.063359e-06 ; 0.355419 -4.063359e-06 0.000000e+00 2.870580e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1225 1252 + N_Lyso_156 CG_Lyso_159 1 0.000000e+00 1.622776e-06 ; 0.329247 -1.622776e-06 0.000000e+00 2.369125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1253 + N_Lyso_156 OD1_Lyso_159 1 0.000000e+00 4.130289e-07 ; 0.293764 -4.130289e-07 0.000000e+00 2.177655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1225 1254 + N_Lyso_156 OD2_Lyso_159 1 0.000000e+00 4.130289e-07 ; 0.293764 -4.130289e-07 0.000000e+00 2.177655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1225 1255 CA_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.615066e-05 ; 0.415072 -2.615066e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1231 CA_Lyso_156 OG1_Lyso_157 1 0.000000e+00 6.587160e-06 ; 0.370020 -6.587160e-06 4.007008e-01 5.290984e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1226 1232 CA_Lyso_156 CG2_Lyso_157 1 0.000000e+00 5.852178e-06 ; 0.366390 -5.852178e-06 9.990051e-01 6.913111e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1226 1233 CA_Lyso_156 C_Lyso_157 1 0.000000e+00 1.256085e-05 ; 0.390468 -1.256085e-05 1.000000e+00 9.999942e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1234 CA_Lyso_156 O_Lyso_157 1 0.000000e+00 4.328407e-06 ; 0.357295 -4.328407e-06 5.687647e-01 5.243541e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1235 + CA_Lyso_156 N_Lyso_158 1 0.000000e+00 3.887307e-06 ; 0.354109 -3.887307e-06 0.000000e+00 3.112906e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1226 1236 + CA_Lyso_156 CA_Lyso_158 1 0.000000e+00 2.903650e-05 ; 0.418709 -2.903650e-05 0.000000e+00 2.846387e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1237 + CA_Lyso_156 CB_Lyso_158 1 0.000000e+00 1.070474e-05 ; 0.385299 -1.070474e-05 0.000000e+00 7.993491e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1226 1238 + CA_Lyso_156 CG_Lyso_158 1 0.000000e+00 3.150767e-06 ; 0.347964 -3.150767e-06 0.000000e+00 2.105161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1239 + CA_Lyso_156 CD1_Lyso_158 1 0.000000e+00 7.050013e-06 ; 0.372120 -7.050013e-06 0.000000e+00 6.796358e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1240 + CA_Lyso_156 CD2_Lyso_158 1 0.000000e+00 3.725396e-06 ; 0.352856 -3.725396e-06 0.000000e+00 2.097271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1241 + CA_Lyso_156 NE1_Lyso_158 1 0.000000e+00 5.238849e-06 ; 0.363025 -5.238849e-06 0.000000e+00 4.215888e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1226 1242 + CA_Lyso_156 CE2_Lyso_158 1 0.000000e+00 4.050048e-06 ; 0.355322 -4.050048e-06 0.000000e+00 2.275129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1243 + CA_Lyso_156 CE3_Lyso_158 1 0.000000e+00 7.660785e-06 ; 0.374705 -7.660785e-06 0.000000e+00 2.951071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1244 + CA_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 5.335888e-06 ; 0.363580 -5.335888e-06 0.000000e+00 1.401512e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1245 + CA_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 8.888617e-06 ; 0.379376 -8.888617e-06 0.000000e+00 2.188959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1246 + CA_Lyso_156 CH2_Lyso_158 1 0.000000e+00 4.371143e-06 ; 0.357588 -4.371143e-06 0.000000e+00 1.227354e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1247 + CA_Lyso_156 C_Lyso_158 1 0.000000e+00 3.202195e-06 ; 0.348434 -3.202195e-06 0.000000e+00 2.411977e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1248 + CA_Lyso_156 O_Lyso_158 1 0.000000e+00 1.434192e-06 ; 0.325875 -1.434192e-06 0.000000e+00 3.318012e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1249 + CA_Lyso_156 N_Lyso_159 1 0.000000e+00 1.344610e-06 ; 0.324128 -1.344610e-06 0.000000e+00 7.774872e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1226 1250 + CA_Lyso_156 CA_Lyso_159 1 0.000000e+00 1.706724e-05 ; 0.400572 -1.706724e-05 0.000000e+00 2.036818e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1251 + CA_Lyso_156 CB_Lyso_159 1 0.000000e+00 1.180601e-05 ; 0.388456 -1.180601e-05 0.000000e+00 1.579130e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1226 1252 + CA_Lyso_156 CG_Lyso_159 1 0.000000e+00 4.821004e-06 ; 0.360519 -4.821004e-06 0.000000e+00 1.139388e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1253 + CA_Lyso_156 OD1_Lyso_159 1 0.000000e+00 4.396450e-06 ; 0.357760 -4.396450e-06 0.000000e+00 7.731640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1226 1254 + CA_Lyso_156 OD2_Lyso_159 1 0.000000e+00 4.396450e-06 ; 0.357760 -4.396450e-06 0.000000e+00 7.731640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1226 1255 + CA_Lyso_156 C_Lyso_159 1 0.000000e+00 7.030028e-06 ; 0.372032 -7.030028e-06 0.000000e+00 2.957198e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1256 + CA_Lyso_156 O_Lyso_159 1 0.000000e+00 2.350560e-06 ; 0.339571 -2.350560e-06 0.000000e+00 4.272940e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1257 + CA_Lyso_156 CA_Lyso_160 1 0.000000e+00 3.459290e-05 ; 0.424863 -3.459290e-05 0.000000e+00 2.551835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1259 + CA_Lyso_156 CB_Lyso_160 1 0.000000e+00 1.253918e-05 ; 0.390411 -1.253918e-05 0.000000e+00 2.570732e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1226 1260 C_Lyso_156 OG1_Lyso_157 1 0.000000e+00 5.081150e-06 ; 0.362101 -5.081150e-06 9.978298e-01 8.504668e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1227 1232 C_Lyso_156 CG2_Lyso_157 1 0.000000e+00 1.275670e-06 ; 0.322709 -1.275670e-06 9.999927e-01 9.904885e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1227 1233 C_Lyso_156 O_Lyso_157 1 0.000000e+00 4.960921e-06 ; 0.361380 -4.960921e-06 9.999815e-01 9.198245e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1235 C_Lyso_156 N_Lyso_158 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.095228e-01 9.898737e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1227 1236 C_Lyso_156 CA_Lyso_158 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 2.039958e-02 9.170635e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1227 1237 + C_Lyso_156 CB_Lyso_158 1 0.000000e+00 5.794488e-06 ; 0.366087 -5.794488e-06 0.000000e+00 2.750111e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1227 1238 + C_Lyso_156 CG_Lyso_158 1 0.000000e+00 1.700760e-06 ; 0.330537 -1.700760e-06 0.000000e+00 5.763397e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1239 + C_Lyso_156 CD1_Lyso_158 1 0.000000e+00 2.818695e-06 ; 0.344750 -2.818695e-06 0.000000e+00 1.479689e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1240 + C_Lyso_156 CD2_Lyso_158 1 0.000000e+00 1.551271e-06 ; 0.328013 -1.551271e-06 0.000000e+00 3.418218e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1241 + C_Lyso_156 NE1_Lyso_158 1 0.000000e+00 1.429584e-06 ; 0.325787 -1.429584e-06 0.000000e+00 5.698542e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1227 1242 + C_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.454039e-06 ; 0.326248 -1.454039e-06 0.000000e+00 2.722074e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1243 + C_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.875088e-06 ; 0.333236 -1.875088e-06 0.000000e+00 3.537665e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1244 + C_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 1.038216e-06 ; 0.317218 -1.038216e-06 0.000000e+00 8.464937e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1245 + C_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.477406e-06 ; 0.326682 -1.477406e-06 0.000000e+00 1.738101e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1246 + C_Lyso_156 CH2_Lyso_158 1 0.000000e+00 9.104915e-07 ; 0.313766 -9.104915e-07 0.000000e+00 6.081850e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1247 + C_Lyso_156 C_Lyso_158 1 0.000000e+00 1.821755e-06 ; 0.332436 -1.821755e-06 0.000000e+00 7.928172e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1248 + C_Lyso_156 O_Lyso_158 1 0.000000e+00 6.392691e-07 ; 0.304654 -6.392691e-07 0.000000e+00 5.814429e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1249 + C_Lyso_156 N_Lyso_159 1 0.000000e+00 7.429958e-07 ; 0.308496 -7.429958e-07 0.000000e+00 1.564482e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1227 1250 + C_Lyso_156 CA_Lyso_159 1 0.000000e+00 6.464846e-06 ; 0.369442 -6.464846e-06 0.000000e+00 1.905213e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1227 1251 + C_Lyso_156 CB_Lyso_159 1 0.000000e+00 3.253348e-06 ; 0.348895 -3.253348e-06 0.000000e+00 1.214013e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1227 1252 + C_Lyso_156 CG_Lyso_159 1 0.000000e+00 9.263779e-07 ; 0.314219 -9.263779e-07 0.000000e+00 6.098120e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1253 + C_Lyso_156 OD1_Lyso_159 1 0.000000e+00 7.934566e-07 ; 0.310189 -7.934566e-07 0.000000e+00 4.843950e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1227 1254 + C_Lyso_156 OD2_Lyso_159 1 0.000000e+00 7.934566e-07 ; 0.310189 -7.934566e-07 0.000000e+00 4.843950e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1227 1255 + C_Lyso_156 O_Lyso_159 1 0.000000e+00 9.021644e-07 ; 0.313526 -9.021644e-07 0.000000e+00 2.612705e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1257 + C_Lyso_156 CB_Lyso_160 1 0.000000e+00 4.809527e-06 ; 0.360447 -4.809527e-06 0.000000e+00 1.617250e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1227 1260 O_Lyso_156 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1228 O_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.058118e-06 ; 0.335832 -2.058118e-06 9.999905e-01 9.999990e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1231 O_Lyso_156 OG1_Lyso_157 1 0.000000e+00 1.687456e-06 ; 0.330321 -1.687456e-06 3.040889e-02 7.999720e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1228 1232 @@ -58438,19 +67742,49 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- O_Lyso_156 C_Lyso_157 1 0.000000e+00 1.571122e-05 ; 0.397818 -1.571122e-05 9.994033e-01 9.981280e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1234 O_Lyso_156 O_Lyso_157 1 0.000000e+00 5.960127e-05 ; 0.444568 -5.960127e-05 9.959607e-01 9.606554e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1235 O_Lyso_156 N_Lyso_158 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.847845e-03 8.395194e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1228 1236 - O_Lyso_156 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1249 - O_Lyso_156 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1254 - O_Lyso_156 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1255 - O_Lyso_156 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1257 + O_Lyso_156 CA_Lyso_158 1 0.000000e+00 5.116741e-06 ; 0.362312 -5.116741e-06 0.000000e+00 6.746733e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1237 + O_Lyso_156 CB_Lyso_158 1 0.000000e+00 2.654400e-06 ; 0.343029 -2.654400e-06 0.000000e+00 2.448342e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1228 1238 + O_Lyso_156 CG_Lyso_158 1 0.000000e+00 8.782720e-07 ; 0.312826 -8.782720e-07 0.000000e+00 1.136639e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1239 + O_Lyso_156 CD1_Lyso_158 1 0.000000e+00 2.751234e-06 ; 0.344055 -2.751234e-06 0.000000e+00 1.898340e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1240 + O_Lyso_156 CD2_Lyso_158 1 0.000000e+00 1.113796e-06 ; 0.319081 -1.113796e-06 0.000000e+00 7.425445e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1241 + O_Lyso_156 NE1_Lyso_158 1 0.000000e+00 1.100669e-06 ; 0.318766 -1.100669e-06 0.000000e+00 1.155178e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1228 1242 + O_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.025688e-06 ; 0.316897 -1.025688e-06 0.000000e+00 6.941879e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1243 + O_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.838439e-06 ; 0.332688 -1.838439e-06 0.000000e+00 5.411765e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1244 + O_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 7.473406e-07 ; 0.308645 -7.473406e-07 0.000000e+00 2.712791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1245 + O_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.731639e-06 ; 0.331033 -1.731639e-06 0.000000e+00 3.157158e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1246 + O_Lyso_156 CH2_Lyso_158 1 0.000000e+00 7.765856e-07 ; 0.309634 -7.765856e-07 0.000000e+00 1.866239e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1247 + O_Lyso_156 C_Lyso_158 1 0.000000e+00 5.634569e-07 ; 0.301466 -5.634569e-07 0.000000e+00 5.100299e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1248 + O_Lyso_156 O_Lyso_158 1 0.000000e+00 7.525498e-06 ; 0.374149 -7.525498e-06 0.000000e+00 1.484075e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1249 + O_Lyso_156 N_Lyso_159 1 0.000000e+00 3.503695e-07 ; 0.289764 -3.503695e-07 0.000000e+00 1.625316e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1228 1250 + O_Lyso_156 CA_Lyso_159 1 0.000000e+00 2.623770e-06 ; 0.342697 -2.623770e-06 0.000000e+00 2.053009e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1251 + O_Lyso_156 CB_Lyso_159 1 0.000000e+00 2.598871e-06 ; 0.342425 -2.598871e-06 0.000000e+00 1.389840e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1228 1252 + O_Lyso_156 CG_Lyso_159 1 0.000000e+00 4.768759e-07 ; 0.297304 -4.768759e-07 0.000000e+00 8.388772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1253 + O_Lyso_156 OD1_Lyso_159 1 0.000000e+00 5.109884e-06 ; 0.362272 -5.109884e-06 0.000000e+00 2.844918e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1228 1254 + O_Lyso_156 OD2_Lyso_159 1 0.000000e+00 5.109884e-06 ; 0.362272 -5.109884e-06 0.000000e+00 2.844918e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1228 1255 + O_Lyso_156 C_Lyso_159 1 0.000000e+00 8.700761e-07 ; 0.312581 -8.700761e-07 0.000000e+00 2.026912e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1256 + O_Lyso_156 O_Lyso_159 1 0.000000e+00 6.413758e-06 ; 0.369198 -6.413758e-06 0.000000e+00 1.242993e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1257 + O_Lyso_156 CA_Lyso_160 1 0.000000e+00 4.390828e-06 ; 0.357722 -4.390828e-06 0.000000e+00 2.094052e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1259 + O_Lyso_156 CB_Lyso_160 1 0.000000e+00 1.619333e-06 ; 0.329189 -1.619333e-06 0.000000e+00 2.379767e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1228 1260 O_Lyso_156 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1262 O_Lyso_156 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1274 O_Lyso_156 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1283 O_Lyso_156 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1284 N_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.492736e-05 ; 0.413418 -2.492736e-05 9.999870e-01 9.999432e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1229 1237 - N_Lyso_157 CG_Lyso_159 1 0.000000e+00 2.026879e-06 ; 0.335405 -2.026879e-06 1.518225e-04 1.277155e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1253 + N_Lyso_157 CB_Lyso_158 1 0.000000e+00 3.157038e-06 ; 0.348022 -3.157038e-06 0.000000e+00 2.448982e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1229 1238 + N_Lyso_157 CG_Lyso_158 1 0.000000e+00 7.315499e-07 ; 0.308097 -7.315499e-07 0.000000e+00 2.238014e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1239 + N_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.212012e-06 ; 0.321336 -1.212012e-06 0.000000e+00 6.641312e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1240 + N_Lyso_157 CD2_Lyso_158 1 0.000000e+00 5.543031e-07 ; 0.301055 -5.543031e-07 0.000000e+00 9.074545e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1241 + N_Lyso_157 NE1_Lyso_158 1 0.000000e+00 4.367850e-07 ; 0.295136 -4.367850e-07 0.000000e+00 6.421220e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1229 1242 + N_Lyso_157 CE2_Lyso_158 1 0.000000e+00 1.542067e-06 ; 0.327850 -1.542067e-06 0.000000e+00 1.669287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1243 + N_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.136272e-06 ; 0.319612 -1.136272e-06 0.000000e+00 1.520640e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1244 + N_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.777299e-06 ; 0.331752 -1.777299e-06 0.000000e+00 4.631402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1246 + N_Lyso_157 C_Lyso_158 1 0.000000e+00 8.986318e-07 ; 0.313424 -8.986318e-07 0.000000e+00 4.938517e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1248 + N_Lyso_157 O_Lyso_158 1 0.000000e+00 2.317613e-07 ; 0.279954 -2.317613e-07 0.000000e+00 1.942187e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1229 1249 + N_Lyso_157 N_Lyso_159 1 0.000000e+00 2.793167e-07 ; 0.284342 -2.793167e-07 0.000000e+00 7.128705e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1229 1250 + N_Lyso_157 CA_Lyso_159 1 0.000000e+00 8.737334e-06 ; 0.378833 -8.737334e-06 0.000000e+00 3.932070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1229 1251 + N_Lyso_157 CB_Lyso_159 1 0.000000e+00 3.863763e-06 ; 0.353930 -3.863763e-06 0.000000e+00 2.012310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1229 1252 N_Lyso_157 OD1_Lyso_159 1 6.362449e-04 1.364096e-06 ; 0.359090 7.418973e-02 6.264130e-03 1.502655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1229 1254 N_Lyso_157 OD2_Lyso_159 1 6.362449e-04 1.364096e-06 ; 0.359090 7.418973e-02 6.264130e-03 1.502655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1229 1255 - N_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.285714e-06 ; 0.349183 -3.285714e-06 3.947850e-04 4.842800e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1229 1260 CA_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.388747e-05 ; 0.433373 -4.388747e-05 9.999984e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1230 1238 CA_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.287545e-05 ; 0.391273 -1.287545e-05 9.990798e-01 6.102234e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1239 CA_Lyso_157 CD1_Lyso_158 1 0.000000e+00 3.219791e-05 ; 0.422330 -3.219791e-05 9.405105e-01 4.918169e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1240 @@ -58458,6 +67792,9 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CA_Lyso_157 NE1_Lyso_158 1 0.000000e+00 2.006882e-05 ; 0.406016 -2.006882e-05 9.661945e-02 1.197736e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1230 1242 CA_Lyso_157 CE2_Lyso_158 1 0.000000e+00 5.077597e-05 ; 0.438670 -5.077597e-05 2.851410e-02 5.811353e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1243 CA_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.835201e-04 ; 0.488248 -1.835201e-04 2.930865e-02 1.298487e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1244 + CA_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 3.678508e-06 ; 0.352484 -3.678508e-06 0.000000e+00 5.879315e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1245 + CA_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 9.026580e-06 ; 0.379863 -9.026580e-06 0.000000e+00 4.693946e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1246 + CA_Lyso_157 CH2_Lyso_158 1 0.000000e+00 4.188376e-06 ; 0.356317 -4.188376e-06 0.000000e+00 7.396635e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1247 CA_Lyso_157 C_Lyso_158 1 0.000000e+00 1.393173e-05 ; 0.393853 -1.393173e-05 9.999914e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1248 CA_Lyso_157 O_Lyso_158 1 0.000000e+00 3.975005e-06 ; 0.354768 -3.975005e-06 3.809455e-03 6.535115e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1249 CA_Lyso_157 N_Lyso_159 1 0.000000e+00 2.906116e-06 ; 0.345628 -2.906116e-06 9.999794e-01 4.722358e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1230 1250 @@ -58466,18 +67803,23 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CA_Lyso_157 CG_Lyso_159 1 4.688023e-03 3.826440e-05 ; 0.448712 1.435901e-01 6.646949e-01 4.194146e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1253 CA_Lyso_157 OD1_Lyso_159 1 1.224503e-03 3.078508e-06 ; 0.368748 1.217642e-01 2.836940e-01 2.724396e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1230 1254 CA_Lyso_157 OD2_Lyso_159 1 1.224503e-03 3.078508e-06 ; 0.368748 1.217642e-01 2.836940e-01 2.724396e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1230 1255 - CA_Lyso_157 C_Lyso_159 1 0.000000e+00 1.416186e-05 ; 0.394391 -1.416186e-05 2.650500e-05 2.159459e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1256 + CA_Lyso_157 C_Lyso_159 1 0.000000e+00 6.190733e-06 ; 0.368111 -6.190733e-06 2.650500e-05 2.159459e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1256 + CA_Lyso_157 O_Lyso_159 1 0.000000e+00 2.544344e-06 ; 0.341820 -2.544344e-06 0.000000e+00 3.447219e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1257 CA_Lyso_157 N_Lyso_160 1 0.000000e+00 8.220003e-06 ; 0.376911 -8.220003e-06 3.154665e-03 5.506747e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1230 1258 CA_Lyso_157 CA_Lyso_160 1 0.000000e+00 1.988141e-05 ; 0.405699 -1.988141e-05 4.374560e-03 1.673707e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1230 1259 CA_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.007761e-05 ; 0.383366 -1.007761e-05 4.180275e-03 1.469006e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1230 1260 - CA_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.896396e-05 ; 0.429097 -3.896396e-05 3.311425e-04 1.185922e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1230 1280 - CA_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.579163e-05 ; 0.397987 -1.579163e-05 3.635700e-04 9.540500e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1230 1281 + CA_Lyso_157 O_Lyso_160 1 0.000000e+00 4.270398e-06 ; 0.356894 -4.270398e-06 0.000000e+00 1.732215e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1262 CB_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.952871e-05 ; 0.419296 -2.952871e-05 9.999994e-01 9.999952e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1237 CB_Lyso_157 CB_Lyso_158 1 0.000000e+00 2.486347e-05 ; 0.413330 -2.486347e-05 9.998660e-01 9.287723e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1238 CB_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.912990e-05 ; 0.429249 -3.912990e-05 1.221839e-01 1.093319e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1239 CB_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.148573e-04 ; 0.469548 -1.148573e-04 9.694159e-02 1.336073e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1240 - CB_Lyso_157 CD2_Lyso_158 1 0.000000e+00 2.610000e-05 ; 0.415005 -2.610000e-05 3.225000e-07 4.958695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1241 - CB_Lyso_157 NE1_Lyso_158 1 0.000000e+00 8.652268e-06 ; 0.378525 -8.652268e-06 4.323800e-04 4.542639e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1231 1242 + CB_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.333224e-06 ; 0.380922 -9.333224e-06 3.225000e-07 4.958695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1241 + CB_Lyso_157 NE1_Lyso_158 1 0.000000e+00 6.823976e-06 ; 0.371110 -6.823976e-06 4.323800e-04 4.542639e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1231 1242 + CB_Lyso_157 CE2_Lyso_158 1 0.000000e+00 7.570130e-06 ; 0.374333 -7.570130e-06 0.000000e+00 2.592417e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1243 + CB_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.307029e-05 ; 0.391763 -1.307029e-05 0.000000e+00 5.011760e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1244 + CB_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 4.714440e-06 ; 0.359848 -4.714440e-06 0.000000e+00 7.232310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1245 + CB_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.003343e-05 ; 0.383225 -1.003343e-05 0.000000e+00 2.014646e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1246 + CB_Lyso_157 CH2_Lyso_158 1 0.000000e+00 4.789573e-06 ; 0.360323 -4.789573e-06 0.000000e+00 6.346330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1247 CB_Lyso_157 C_Lyso_158 1 0.000000e+00 7.249203e-06 ; 0.372985 -7.249203e-06 9.999886e-01 7.365449e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1248 CB_Lyso_157 O_Lyso_158 1 0.000000e+00 3.065266e-05 ; 0.420603 -3.065266e-05 6.903152e-03 3.295506e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1249 CB_Lyso_157 N_Lyso_159 1 8.516238e-04 2.059153e-06 ; 0.366359 8.805359e-02 9.999878e-01 1.837102e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1231 1250 @@ -58487,48 +67829,96 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CB_Lyso_157 OD1_Lyso_159 1 4.527021e-04 3.596959e-07 ; 0.304336 1.424392e-01 6.448624e-01 4.160126e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1231 1254 CB_Lyso_157 OD2_Lyso_159 1 4.527021e-04 3.596959e-07 ; 0.304336 1.424392e-01 6.448624e-01 4.160126e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1231 1255 CB_Lyso_157 C_Lyso_159 1 0.000000e+00 6.412234e-06 ; 0.369191 -6.412234e-06 3.915247e-03 4.364550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1256 + CB_Lyso_157 O_Lyso_159 1 0.000000e+00 5.146633e-06 ; 0.362488 -5.146633e-06 0.000000e+00 5.515413e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1257 CB_Lyso_157 N_Lyso_160 1 0.000000e+00 2.752656e-06 ; 0.344069 -2.752656e-06 1.938380e-03 7.974557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1231 1258 CB_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.730732e-05 ; 0.427546 -3.730732e-05 2.372860e-03 2.792251e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1259 CB_Lyso_157 CB_Lyso_160 1 0.000000e+00 2.519037e-05 ; 0.413780 -2.519037e-05 1.467212e-03 2.086414e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1231 1260 + CB_Lyso_157 C_Lyso_160 1 0.000000e+00 1.360383e-05 ; 0.393072 -1.360383e-05 0.000000e+00 1.900165e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1261 + CB_Lyso_157 O_Lyso_160 1 0.000000e+00 4.500238e-06 ; 0.358456 -4.500238e-06 0.000000e+00 2.487905e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1262 + CB_Lyso_157 CA_Lyso_161 1 0.000000e+00 6.970243e-05 ; 0.450406 -6.970243e-05 0.000000e+00 2.179510e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1264 + CB_Lyso_157 CB_Lyso_161 1 0.000000e+00 3.520208e-05 ; 0.425482 -3.520208e-05 0.000000e+00 2.892412e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1265 + CB_Lyso_157 CD1_Lyso_161 1 0.000000e+00 1.380127e-05 ; 0.393544 -1.380127e-05 0.000000e+00 2.097845e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1267 + CB_Lyso_157 CD2_Lyso_161 1 0.000000e+00 1.380127e-05 ; 0.393544 -1.380127e-05 0.000000e+00 2.097845e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1268 + CB_Lyso_157 CE1_Lyso_161 1 0.000000e+00 1.508973e-05 ; 0.396482 -1.508973e-05 0.000000e+00 4.001932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1269 + CB_Lyso_157 CE2_Lyso_161 1 0.000000e+00 1.508973e-05 ; 0.396482 -1.508973e-05 0.000000e+00 4.001932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1270 + CB_Lyso_157 CZ_Lyso_161 1 0.000000e+00 1.527138e-05 ; 0.396878 -1.527138e-05 0.000000e+00 4.383427e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1271 + CB_Lyso_157 OH_Lyso_161 1 0.000000e+00 6.852885e-06 ; 0.371241 -6.852885e-06 0.000000e+00 5.152787e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1231 1272 + CB_Lyso_157 CA_Lyso_162 1 0.000000e+00 6.657132e-05 ; 0.448684 -6.657132e-05 0.000000e+00 1.594585e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1276 + CB_Lyso_157 CD_Lyso_162 1 0.000000e+00 3.422740e-05 ; 0.424487 -3.422740e-05 0.000000e+00 2.367055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1279 OG1_Lyso_157 O_Lyso_157 1 0.000000e+00 2.400537e-06 ; 0.340167 -2.400537e-06 9.895775e-01 7.578987e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1235 OG1_Lyso_157 N_Lyso_158 1 0.000000e+00 9.207709e-07 ; 0.314060 -9.207709e-07 9.987201e-01 6.796981e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1236 OG1_Lyso_157 CA_Lyso_158 1 0.000000e+00 6.690543e-06 ; 0.370500 -6.690543e-06 9.552065e-01 5.069430e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1237 OG1_Lyso_157 CB_Lyso_158 1 0.000000e+00 1.278079e-05 ; 0.391033 -1.278079e-05 1.779247e-02 6.856275e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1238 OG1_Lyso_157 CG_Lyso_158 1 0.000000e+00 7.032224e-07 ; 0.307084 -7.032224e-07 2.091775e-03 2.647487e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1239 OG1_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.697086e-05 ; 0.400383 -1.697086e-05 5.774230e-03 4.255932e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1240 +OG1_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.561877e-07 ; 0.315049 -9.561877e-07 0.000000e+00 1.682234e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1241 +OG1_Lyso_157 NE1_Lyso_158 1 0.000000e+00 9.377928e-07 ; 0.314540 -9.377928e-07 0.000000e+00 2.223188e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1232 1242 +OG1_Lyso_157 CE2_Lyso_158 1 0.000000e+00 8.279265e-07 ; 0.311291 -8.279265e-07 0.000000e+00 1.207422e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1243 +OG1_Lyso_157 CE3_Lyso_158 1 0.000000e+00 2.524340e-06 ; 0.341596 -2.524340e-06 0.000000e+00 1.458492e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1244 +OG1_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 1.321116e-06 ; 0.323652 -1.321116e-06 0.000000e+00 4.021560e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1245 +OG1_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.297915e-06 ; 0.323175 -1.297915e-06 0.000000e+00 7.935427e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1246 +OG1_Lyso_157 CH2_Lyso_158 1 0.000000e+00 1.302898e-06 ; 0.323278 -1.302898e-06 0.000000e+00 3.622975e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1247 OG1_Lyso_157 C_Lyso_158 1 9.785565e-04 3.192439e-06 ; 0.385114 7.498755e-02 3.506728e-01 8.283869e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1248 -OG1_Lyso_157 O_Lyso_158 1 0.000000e+00 9.133333e-07 ; 0.313848 -9.133333e-07 2.395000e-06 6.497569e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1249 +OG1_Lyso_157 O_Lyso_158 1 0.000000e+00 5.578628e-07 ; 0.301215 -5.578628e-07 2.395000e-06 6.497569e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1249 OG1_Lyso_157 N_Lyso_159 1 5.095055e-04 3.734087e-07 ; 0.300266 1.738015e-01 8.068845e-01 2.846803e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1250 OG1_Lyso_157 CA_Lyso_159 1 1.749039e-03 4.797592e-06 ; 0.374143 1.594101e-01 8.736377e-01 4.065798e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1251 OG1_Lyso_157 CB_Lyso_159 1 7.447296e-04 7.494291e-07 ; 0.316559 1.850149e-01 9.407089e-01 2.674797e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1252 OG1_Lyso_157 CG_Lyso_159 1 3.289853e-04 1.407529e-07 ; 0.274503 1.922364e-01 7.620205e-01 1.885612e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1253 OG1_Lyso_157 OD1_Lyso_159 1 1.444809e-04 2.765510e-08 ; 0.240064 1.887059e-01 5.937327e-01 1.572464e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1232 1254 OG1_Lyso_157 OD2_Lyso_159 1 1.444809e-04 2.765510e-08 ; 0.240064 1.887059e-01 5.937327e-01 1.572464e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1232 1255 -OG1_Lyso_157 C_Lyso_159 1 0.000000e+00 5.947698e-07 ; 0.302828 -5.947698e-07 1.339542e-03 1.060955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1256 -OG1_Lyso_157 N_Lyso_160 1 0.000000e+00 7.929508e-07 ; 0.310173 -7.929508e-07 5.708100e-04 2.063510e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1258 -OG1_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.796936e-06 ; 0.353416 -3.796936e-06 5.828500e-04 8.360665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1259 -OG1_Lyso_157 CB_Lyso_160 1 0.000000e+00 4.236200e-06 ; 0.356655 -4.236200e-06 6.575875e-04 7.761455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1232 1260 -OG1_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.960151e-06 ; 0.354658 -3.960151e-06 9.068250e-05 1.236407e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1280 -OG1_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.867422e-06 ; 0.333122 -1.867422e-06 2.246000e-05 1.141340e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1232 1281 +OG1_Lyso_157 C_Lyso_159 1 0.000000e+00 5.820402e-07 ; 0.302282 -5.820402e-07 1.339542e-03 1.060955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1256 +OG1_Lyso_157 O_Lyso_159 1 0.000000e+00 8.610268e-07 ; 0.312309 -8.610268e-07 0.000000e+00 2.136820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1257 +OG1_Lyso_157 N_Lyso_160 1 0.000000e+00 6.991497e-07 ; 0.306936 -6.991497e-07 5.708100e-04 2.063510e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1258 +OG1_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.003459e-06 ; 0.346579 -3.003459e-06 5.828500e-04 8.360665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1259 +OG1_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.987180e-06 ; 0.354859 -3.987180e-06 6.575875e-04 7.761455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1232 1260 +OG1_Lyso_157 CE1_Lyso_161 1 0.000000e+00 1.145751e-06 ; 0.319834 -1.145751e-06 0.000000e+00 1.472515e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1269 +OG1_Lyso_157 CE2_Lyso_161 1 0.000000e+00 1.145751e-06 ; 0.319834 -1.145751e-06 0.000000e+00 1.472515e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1270 +OG1_Lyso_157 CZ_Lyso_161 1 0.000000e+00 1.159509e-06 ; 0.320152 -1.159509e-06 0.000000e+00 1.593285e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1271 +OG1_Lyso_157 OH_Lyso_161 1 0.000000e+00 5.356243e-07 ; 0.300196 -5.356243e-07 0.000000e+00 2.238180e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1232 1272 CG2_Lyso_157 O_Lyso_157 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.304636e-01 9.082904e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1235 CG2_Lyso_157 N_Lyso_158 1 0.000000e+00 1.496538e-05 ; 0.396209 -1.496538e-05 1.000000e+00 9.644771e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1236 CG2_Lyso_157 CA_Lyso_158 1 0.000000e+00 1.588397e-04 ; 0.482407 -1.588397e-04 8.137557e-01 6.432160e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1237 CG2_Lyso_157 CB_Lyso_158 1 0.000000e+00 7.727829e-06 ; 0.374977 -7.727829e-06 4.890040e-03 1.281664e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1238 -CG2_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.064034e-05 ; 0.385105 -1.064034e-05 3.357675e-04 3.771225e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1240 +CG2_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.330208e-06 ; 0.349574 -3.330208e-06 0.000000e+00 2.889273e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1239 +CG2_Lyso_157 CD1_Lyso_158 1 0.000000e+00 9.588135e-06 ; 0.381778 -9.588135e-06 3.357675e-04 3.771225e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1240 +CG2_Lyso_157 CD2_Lyso_158 1 0.000000e+00 3.602444e-06 ; 0.351871 -3.602444e-06 0.000000e+00 1.681722e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1241 +CG2_Lyso_157 NE1_Lyso_158 1 0.000000e+00 3.115136e-06 ; 0.347635 -3.115136e-06 0.000000e+00 2.116402e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1233 1242 +CG2_Lyso_157 CE2_Lyso_158 1 0.000000e+00 2.883983e-06 ; 0.345408 -2.883983e-06 0.000000e+00 1.385467e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1243 +CG2_Lyso_157 CE3_Lyso_158 1 0.000000e+00 8.215422e-06 ; 0.376894 -8.215422e-06 0.000000e+00 1.609320e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1244 +CG2_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 5.566163e-06 ; 0.364863 -5.566163e-06 0.000000e+00 4.609683e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1245 +CG2_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 3.777072e-06 ; 0.353261 -3.777072e-06 0.000000e+00 8.596017e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1246 +CG2_Lyso_157 CH2_Lyso_158 1 0.000000e+00 5.366750e-06 ; 0.363755 -5.366750e-06 0.000000e+00 3.497702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1247 CG2_Lyso_157 C_Lyso_158 1 0.000000e+00 2.279937e-05 ; 0.410355 -2.279937e-05 1.937507e-02 2.126827e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1248 +CG2_Lyso_157 O_Lyso_158 1 0.000000e+00 2.866350e-06 ; 0.345232 -2.866350e-06 0.000000e+00 1.320421e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1249 CG2_Lyso_157 N_Lyso_159 1 0.000000e+00 3.860848e-06 ; 0.353908 -3.860848e-06 2.524652e-02 6.529334e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1250 CG2_Lyso_157 CA_Lyso_159 1 0.000000e+00 2.371201e-05 ; 0.411700 -2.371201e-05 6.377025e-02 1.087139e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1251 CG2_Lyso_157 CB_Lyso_159 1 1.576368e-03 8.669150e-06 ; 0.420133 7.166033e-02 2.005601e-01 5.051044e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1252 CG2_Lyso_157 CG_Lyso_159 1 1.484825e-03 4.490145e-06 ; 0.380275 1.227524e-01 4.074473e-01 3.839129e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1253 CG2_Lyso_157 OD1_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e-01 2.710199e-01 2.571318e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1233 1254 CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e-01 2.710199e-01 2.571318e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1233 1255 +CG2_Lyso_157 C_Lyso_159 1 0.000000e+00 3.142274e-06 ; 0.347886 -3.142274e-06 0.000000e+00 2.182205e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1256 +CG2_Lyso_157 O_Lyso_159 1 0.000000e+00 4.328689e-06 ; 0.357297 -4.328689e-06 0.000000e+00 2.839274e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1257 +CG2_Lyso_157 N_Lyso_160 1 0.000000e+00 3.198312e-06 ; 0.348399 -3.198312e-06 0.000000e+00 4.269325e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1258 +CG2_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.099931e-05 ; 0.407553 -2.099931e-05 0.000000e+00 1.405169e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1259 +CG2_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.217070e-05 ; 0.389442 -1.217070e-05 0.000000e+00 1.215079e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1233 1260 +CG2_Lyso_157 CA_Lyso_161 1 0.000000e+00 2.476139e-05 ; 0.413188 -2.476139e-05 0.000000e+00 1.910457e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1264 +CG2_Lyso_157 CB_Lyso_161 1 0.000000e+00 1.240365e-05 ; 0.390058 -1.240365e-05 0.000000e+00 2.380282e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1265 +CG2_Lyso_157 CD1_Lyso_161 1 0.000000e+00 4.885680e-06 ; 0.360920 -4.885680e-06 0.000000e+00 1.797052e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1267 +CG2_Lyso_157 CD2_Lyso_161 1 0.000000e+00 4.885680e-06 ; 0.360920 -4.885680e-06 0.000000e+00 1.797052e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1268 +CG2_Lyso_157 CE1_Lyso_161 1 0.000000e+00 5.387735e-06 ; 0.363874 -5.387735e-06 0.000000e+00 3.600802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1269 +CG2_Lyso_157 CE2_Lyso_161 1 0.000000e+00 5.387735e-06 ; 0.363874 -5.387735e-06 0.000000e+00 3.600802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1270 +CG2_Lyso_157 CZ_Lyso_161 1 0.000000e+00 5.455050e-06 ; 0.364250 -5.455050e-06 0.000000e+00 3.952480e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1271 +CG2_Lyso_157 OH_Lyso_161 1 0.000000e+00 2.474727e-06 ; 0.341031 -2.474727e-06 0.000000e+00 5.044827e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1233 1272 +CG2_Lyso_157 CD_Lyso_162 1 0.000000e+00 1.229397e-05 ; 0.389769 -1.229397e-05 0.000000e+00 2.236535e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1279 +CG2_Lyso_157 CE_Lyso_162 1 0.000000e+00 1.273875e-05 ; 0.390925 -1.273875e-05 0.000000e+00 2.879265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1280 +CG2_Lyso_157 NZ_Lyso_162 1 0.000000e+00 5.107151e-06 ; 0.362255 -5.107151e-06 0.000000e+00 2.449847e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1233 1281 C_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.750804e-06 ; 0.353056 -3.750804e-06 1.000000e+00 9.428378e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1239 C_Lyso_157 CD1_Lyso_158 1 0.000000e+00 2.044154e-05 ; 0.406639 -2.044154e-05 9.435206e-01 6.380866e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1240 C_Lyso_157 CD2_Lyso_158 1 0.000000e+00 4.626308e-06 ; 0.359283 -4.626308e-06 9.229272e-01 2.910818e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1241 C_Lyso_157 NE1_Lyso_158 1 0.000000e+00 1.508751e-05 ; 0.396477 -1.508751e-05 1.922615e-02 1.032798e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1234 1242 C_Lyso_157 CE2_Lyso_158 1 0.000000e+00 8.653565e-06 ; 0.378529 -8.653565e-06 2.653972e-02 4.155309e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1243 C_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.186073e-05 ; 0.388606 -1.186073e-05 4.157291e-01 1.453787e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1244 - C_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 2.914362e-06 ; 0.345710 -2.914362e-06 7.510000e-06 7.297932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1246 + C_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 8.264586e-07 ; 0.311245 -8.264586e-07 7.510000e-06 7.297932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1246 C_Lyso_157 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.934002e-01 8.784552e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1234 1249 C_Lyso_157 N_Lyso_159 1 0.000000e+00 5.883976e-07 ; 0.302556 -5.883976e-07 1.000000e+00 9.493120e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1234 1250 C_Lyso_157 CA_Lyso_159 1 0.000000e+00 5.010053e-06 ; 0.361676 -5.010053e-06 9.999770e-01 7.604715e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1234 1251 @@ -58537,18 +67927,19 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- C_Lyso_157 OD1_Lyso_159 1 2.887979e-04 2.684657e-07 ; 0.312403 7.766748e-02 1.241562e-01 2.785502e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1234 1254 C_Lyso_157 OD2_Lyso_159 1 2.887979e-04 2.684657e-07 ; 0.312403 7.766748e-02 1.241562e-01 2.785502e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1234 1255 C_Lyso_157 C_Lyso_159 1 0.000000e+00 1.117488e-06 ; 0.319169 -1.117488e-06 3.414820e-03 3.553811e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1256 + C_Lyso_157 O_Lyso_159 1 0.000000e+00 5.150886e-07 ; 0.299220 -5.150886e-07 0.000000e+00 3.235958e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1234 1257 C_Lyso_157 N_Lyso_160 1 0.000000e+00 1.376625e-06 ; 0.324764 -1.376625e-06 7.332090e-03 7.340902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1234 1258 C_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.004459e-05 ; 0.405975 -2.004459e-05 6.117680e-03 1.013873e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1234 1259 C_Lyso_157 CB_Lyso_160 1 0.000000e+00 5.975155e-06 ; 0.367025 -5.975155e-06 5.817402e-03 8.430607e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1234 1260 - C_Lyso_157 CE_Lyso_162 1 0.000000e+00 1.063026e-05 ; 0.385075 -1.063026e-05 1.703500e-05 1.999725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1234 1280 O_Lyso_157 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1235 O_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999574e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1235 1238 O_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.170145e-01 3.925315e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1239 O_Lyso_157 CD1_Lyso_158 1 0.000000e+00 2.987087e-06 ; 0.346421 -2.987087e-06 5.301087e-03 2.862722e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1240 O_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.943960e-06 ; 0.382939 -9.943960e-06 1.541857e-01 8.246298e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1241 - O_Lyso_157 CE2_Lyso_158 1 0.000000e+00 7.900629e-07 ; 0.310079 -7.900629e-07 2.127500e-04 1.989238e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1243 + O_Lyso_157 NE1_Lyso_158 1 0.000000e+00 4.815143e-07 ; 0.297544 -4.815143e-07 0.000000e+00 4.072888e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1235 1242 + O_Lyso_157 CE2_Lyso_158 1 0.000000e+00 5.482813e-07 ; 0.300781 -5.482813e-07 2.127500e-04 1.989238e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1243 O_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.644622e-01 7.685515e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1244 - O_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 7.069690e-07 ; 0.307220 -7.069690e-07 7.300250e-05 7.754720e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1246 + O_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 3.299917e-07 ; 0.288320 -3.299917e-07 7.300250e-05 7.754720e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1246 O_Lyso_157 C_Lyso_158 1 0.000000e+00 1.450777e-06 ; 0.326187 -1.450777e-06 9.999789e-01 9.793547e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1248 O_Lyso_157 O_Lyso_158 1 0.000000e+00 5.341657e-05 ; 0.440527 -5.341657e-05 9.982515e-01 8.520411e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1249 O_Lyso_157 N_Lyso_159 1 0.000000e+00 5.818190e-07 ; 0.302273 -5.818190e-07 9.995029e-01 5.868059e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1235 1250 @@ -58558,11 +67949,11 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- O_Lyso_157 OD1_Lyso_159 1 0.000000e+00 1.278662e-06 ; 0.322772 -1.278662e-06 1.399183e-01 1.981949e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1235 1254 O_Lyso_157 OD2_Lyso_159 1 0.000000e+00 1.278662e-06 ; 0.322772 -1.278662e-06 1.399183e-01 1.981949e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1235 1255 O_Lyso_157 C_Lyso_159 1 0.000000e+00 3.172730e-07 ; 0.287377 -3.172730e-07 4.530827e-03 2.009608e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1256 - O_Lyso_157 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1257 + O_Lyso_157 O_Lyso_159 1 0.000000e+00 8.289399e-06 ; 0.377176 -8.289399e-06 0.000000e+00 7.007714e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1257 O_Lyso_157 N_Lyso_160 1 2.715255e-04 2.431645e-07 ; 0.310467 7.579859e-02 3.259971e-02 7.581707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1235 1258 O_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.725763e-06 ; 0.352859 -3.725763e-06 1.498745e-02 1.142722e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1235 1259 O_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.214345e-06 ; 0.321387 -1.214345e-06 1.220993e-02 1.110138e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1235 1260 - O_Lyso_157 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1262 + O_Lyso_157 O_Lyso_160 1 0.000000e+00 3.572954e-06 ; 0.351630 -3.572954e-06 0.000000e+00 5.026742e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1262 O_Lyso_157 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1274 O_Lyso_157 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1235 1283 O_Lyso_157 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1235 1284 @@ -58571,16 +67962,17 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- N_Lyso_158 NE1_Lyso_158 1 0.000000e+00 1.985420e-06 ; 0.334827 -1.985420e-06 4.580773e-01 3.339646e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1236 1242 N_Lyso_158 CE2_Lyso_158 1 0.000000e+00 2.667331e-06 ; 0.343168 -2.667331e-06 2.311974e-01 1.733914e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1243 N_Lyso_158 CE3_Lyso_158 1 0.000000e+00 2.330106e-05 ; 0.411100 -2.330106e-05 8.098165e-01 2.900809e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1244 + N_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 7.841270e-07 ; 0.309884 -7.841270e-07 0.000000e+00 2.660837e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1246 N_Lyso_158 CA_Lyso_159 1 0.000000e+00 4.931740e-06 ; 0.361202 -4.931740e-06 1.000000e+00 9.999702e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1251 N_Lyso_158 CB_Lyso_159 1 2.053984e-03 1.369710e-05 ; 0.433849 7.700267e-02 8.369659e-01 1.901948e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1252 N_Lyso_158 CG_Lyso_159 1 1.821094e-03 8.057218e-06 ; 0.405175 1.029011e-01 2.789367e-01 3.850919e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1253 N_Lyso_158 OD1_Lyso_159 1 6.297059e-04 8.869597e-07 ; 0.334807 1.117665e-01 1.784512e-01 2.077256e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1236 1254 N_Lyso_158 OD2_Lyso_159 1 6.297059e-04 8.869597e-07 ; 0.334807 1.117665e-01 1.784512e-01 2.077256e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1236 1255 - N_Lyso_158 C_Lyso_159 1 0.000000e+00 1.581949e-06 ; 0.328548 -1.581949e-06 8.922500e-05 5.771574e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1256 + N_Lyso_158 C_Lyso_159 1 0.000000e+00 9.406878e-07 ; 0.314621 -9.406878e-07 8.922500e-05 5.771574e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1256 + N_Lyso_158 O_Lyso_159 1 0.000000e+00 2.624622e-07 ; 0.282871 -2.624622e-07 0.000000e+00 2.649305e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1236 1257 N_Lyso_158 N_Lyso_160 1 0.000000e+00 3.132266e-07 ; 0.287070 -3.132266e-07 1.706485e-03 1.014442e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1236 1258 - N_Lyso_158 CA_Lyso_160 1 0.000000e+00 3.213337e-06 ; 0.348535 -3.213337e-06 5.680775e-04 5.973485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1259 - N_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.318476e-06 ; 0.357227 -4.318476e-06 6.318500e-05 2.708387e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1236 1260 - N_Lyso_158 CD_Lyso_162 1 0.000000e+00 3.886086e-06 ; 0.354100 -3.886086e-06 9.915400e-04 6.720000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1279 + N_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.135695e-06 ; 0.336869 -2.135695e-06 5.680775e-04 5.973485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1259 + N_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.007511e-06 ; 0.346618 -3.007511e-06 6.318500e-05 2.708387e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1236 1260 N_Lyso_158 CE_Lyso_162 1 3.089087e-03 1.835242e-05 ; 0.425576 1.299891e-01 1.757699e-02 1.275975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1280 CA_Lyso_158 NE1_Lyso_158 1 0.000000e+00 2.188625e-05 ; 0.408960 -2.188625e-05 9.999964e-01 9.999987e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1237 1242 CA_Lyso_158 CE2_Lyso_158 1 0.000000e+00 1.232466e-05 ; 0.389850 -1.232466e-05 9.999574e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1243 @@ -58598,6 +67990,7 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CA_Lyso_158 CA_Lyso_160 1 0.000000e+00 4.219712e-05 ; 0.431957 -4.219712e-05 9.998714e-01 4.960873e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1237 1259 CA_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.796539e-05 ; 0.428169 -3.796539e-05 1.813621e-01 1.335320e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1237 1260 CA_Lyso_158 C_Lyso_160 1 5.508089e-03 8.120374e-05 ; 0.495179 9.340411e-02 1.318099e-01 2.184603e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1261 + CA_Lyso_158 O_Lyso_160 1 0.000000e+00 2.591100e-06 ; 0.342340 -2.591100e-06 0.000000e+00 3.096775e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1237 1262 CA_Lyso_158 N_Lyso_161 1 8.396471e-03 6.055731e-05 ; 0.439553 2.910496e-01 9.457008e-01 3.495107e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1237 1263 CA_Lyso_158 CA_Lyso_161 1 1.531492e-02 2.326782e-04 ; 0.497668 2.520078e-01 9.976477e-01 7.815470e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1237 1264 CA_Lyso_158 CB_Lyso_161 1 9.803408e-03 9.341860e-05 ; 0.460443 2.571940e-01 9.937486e-01 7.045530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1237 1265 @@ -58606,6 +67999,8 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CA_Lyso_158 CD2_Lyso_161 1 7.261998e-03 4.531335e-05 ; 0.429070 2.909552e-01 6.024908e-01 2.230725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1268 CA_Lyso_158 CE1_Lyso_161 1 5.659631e-03 4.950497e-05 ; 0.453917 1.617586e-01 7.153874e-02 3.182212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1269 CA_Lyso_158 CE2_Lyso_161 1 5.659631e-03 4.950497e-05 ; 0.453917 1.617586e-01 7.153874e-02 3.182212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1270 + CA_Lyso_158 CZ_Lyso_161 1 0.000000e+00 1.402811e-05 ; 0.394079 -1.402811e-05 0.000000e+00 2.350480e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1271 + CA_Lyso_158 OH_Lyso_161 1 0.000000e+00 5.997361e-06 ; 0.367139 -5.997361e-06 0.000000e+00 1.941925e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1237 1272 CA_Lyso_158 C_Lyso_161 1 1.228388e-02 1.503331e-04 ; 0.480050 2.509320e-01 1.801613e-01 6.706100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1273 CA_Lyso_158 O_Lyso_161 1 2.743339e-03 8.935832e-06 ; 0.385013 2.105543e-01 8.283723e-02 1.268025e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1237 1274 CA_Lyso_158 N_Lyso_162 1 8.203058e-03 6.718792e-05 ; 0.448972 2.503805e-01 1.782592e-01 2.499500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1237 1275 @@ -58627,8 +68022,12 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CB_Lyso_158 OD1_Lyso_159 1 0.000000e+00 8.528489e-06 ; 0.378070 -8.528489e-06 1.850800e-02 4.045707e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1238 1254 CB_Lyso_158 OD2_Lyso_159 1 0.000000e+00 8.528489e-06 ; 0.378070 -8.528489e-06 1.850800e-02 4.045707e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1238 1255 CB_Lyso_158 C_Lyso_159 1 0.000000e+00 1.256301e-04 ; 0.473069 -1.256301e-04 8.877767e-03 6.536676e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1256 - CB_Lyso_158 N_Lyso_160 1 0.000000e+00 4.486196e-06 ; 0.358363 -4.486196e-06 2.627425e-04 1.153430e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1258 + CB_Lyso_158 O_Lyso_159 1 0.000000e+00 2.051989e-06 ; 0.335749 -2.051989e-06 0.000000e+00 3.026657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1257 + CB_Lyso_158 N_Lyso_160 1 0.000000e+00 3.529971e-06 ; 0.351275 -3.529971e-06 2.627425e-04 1.153430e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1258 CB_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.408493e-05 ; 0.412236 -2.408493e-05 3.650502e-03 1.607569e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1238 1259 + CB_Lyso_158 CB_Lyso_160 1 0.000000e+00 1.099889e-05 ; 0.386170 -1.099889e-05 0.000000e+00 8.585044e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1238 1260 + CB_Lyso_158 C_Lyso_160 1 0.000000e+00 3.544588e-06 ; 0.351396 -3.544588e-06 0.000000e+00 2.467032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1261 + CB_Lyso_158 O_Lyso_160 1 0.000000e+00 3.506629e-06 ; 0.351081 -3.506629e-06 0.000000e+00 3.303231e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1262 CB_Lyso_158 N_Lyso_161 1 4.750283e-03 3.388853e-05 ; 0.438755 1.664662e-01 7.926236e-02 3.220427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1263 CB_Lyso_158 CA_Lyso_161 1 1.310572e-02 1.905028e-04 ; 0.494015 2.254035e-01 7.825407e-01 1.022860e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1238 1264 CB_Lyso_158 CB_Lyso_161 1 6.723998e-03 4.603690e-05 ; 0.435759 2.455213e-01 8.662540e-01 7.688312e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1238 1265 @@ -58637,6 +68036,8 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CB_Lyso_158 CD2_Lyso_161 1 2.993037e-03 1.160687e-05 ; 0.396370 1.929519e-01 1.524449e-01 3.720655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1268 CB_Lyso_158 CE1_Lyso_161 1 3.300865e-03 2.489418e-05 ; 0.442838 1.094203e-01 3.490701e-02 4.250995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1269 CB_Lyso_158 CE2_Lyso_161 1 3.300865e-03 2.489418e-05 ; 0.442838 1.094203e-01 3.490701e-02 4.250995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1270 + CB_Lyso_158 CZ_Lyso_161 1 0.000000e+00 7.341513e-06 ; 0.373378 -7.341513e-06 0.000000e+00 4.079530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1271 + CB_Lyso_158 OH_Lyso_161 1 0.000000e+00 3.150629e-06 ; 0.347963 -3.150629e-06 0.000000e+00 3.414955e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1238 1272 CB_Lyso_158 C_Lyso_161 1 7.358158e-03 5.884677e-05 ; 0.447190 2.300147e-01 1.204636e-01 1.284500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1273 CB_Lyso_158 O_Lyso_161 1 1.667515e-03 3.257986e-06 ; 0.353574 2.133686e-01 1.060120e-01 1.746785e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1274 CB_Lyso_158 N_Lyso_162 1 4.504955e-03 2.177235e-05 ; 0.411184 2.330321e-01 1.276650e-01 1.034700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1275 @@ -58652,41 +68053,136 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CG_Lyso_158 CH2_Lyso_158 1 0.000000e+00 4.042446e-06 ; 0.355266 -4.042446e-06 1.000000e+00 9.999985e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1247 CG_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.791282e-01 6.961811e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1249 CG_Lyso_158 N_Lyso_159 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.803790e-02 8.228752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1239 1250 + CG_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.452780e-05 ; 0.395230 -1.452780e-05 0.000000e+00 4.711264e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1251 + CG_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.864724e-06 ; 0.353937 -3.864724e-06 0.000000e+00 4.552891e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1252 + CG_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.086574e-06 ; 0.318423 -1.086574e-06 0.000000e+00 1.120520e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1253 + CG_Lyso_158 OD1_Lyso_159 1 0.000000e+00 2.970695e-07 ; 0.285806 -2.970695e-07 0.000000e+00 6.836417e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1254 + CG_Lyso_158 OD2_Lyso_159 1 0.000000e+00 2.970695e-07 ; 0.285806 -2.970695e-07 0.000000e+00 6.836417e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1255 + CG_Lyso_158 C_Lyso_159 1 0.000000e+00 2.054768e-06 ; 0.335787 -2.054768e-06 0.000000e+00 1.418846e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1256 + CG_Lyso_158 O_Lyso_159 1 0.000000e+00 8.182991e-07 ; 0.310987 -8.182991e-07 0.000000e+00 1.288730e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1257 + CG_Lyso_158 N_Lyso_160 1 0.000000e+00 6.312615e-07 ; 0.304334 -6.312615e-07 0.000000e+00 1.217076e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1239 1258 + CG_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.141898e-06 ; 0.372521 -7.141898e-06 0.000000e+00 2.983531e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1259 + CG_Lyso_158 CB_Lyso_160 1 0.000000e+00 2.621910e-06 ; 0.342677 -2.621910e-06 0.000000e+00 2.266167e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1239 1260 + CG_Lyso_158 O_Lyso_160 1 0.000000e+00 9.796505e-07 ; 0.315686 -9.796505e-07 0.000000e+00 4.823165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1262 CG_Lyso_158 CB_Lyso_161 1 7.144922e-03 6.534087e-05 ; 0.457297 1.953215e-01 8.379469e-02 1.953980e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1265 - CG_Lyso_158 CG_Lyso_161 1 0.000000e+00 3.892210e-06 ; 0.354147 -3.892210e-06 5.547750e-05 4.582075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1266 CG_Lyso_158 CD1_Lyso_161 1 3.556732e-03 2.095458e-05 ; 0.424983 1.509258e-01 2.629735e-02 8.999600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1267 CG_Lyso_158 CD2_Lyso_161 1 3.556732e-03 2.095458e-05 ; 0.424983 1.509258e-01 2.629735e-02 8.999600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1268 - CG_Lyso_158 CE1_Lyso_161 1 0.000000e+00 3.570948e-06 ; 0.351613 -3.570948e-06 1.245650e-04 1.244220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1269 - CG_Lyso_158 CE2_Lyso_161 1 0.000000e+00 3.570948e-06 ; 0.351613 -3.570948e-06 1.245650e-04 1.244220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1270 - CG_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.430293e-05 ; 0.394717 -1.430293e-05 7.696150e-04 3.016425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1276 CG_Lyso_158 CB_Lyso_162 1 5.750519e-03 4.882215e-05 ; 0.451667 1.693313e-01 3.747369e-02 2.284975e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1277 CG_Lyso_158 CG_Lyso_162 1 5.079535e-03 3.258927e-05 ; 0.431064 1.979308e-01 6.497279e-02 3.522375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1278 CG_Lyso_158 CD_Lyso_162 1 3.033308e-03 2.377831e-05 ; 0.445701 9.673688e-02 9.269512e-03 7.810750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1279 CG_Lyso_158 CE_Lyso_162 1 3.837120e-03 2.443468e-05 ; 0.430527 1.506414e-01 2.615382e-02 1.246570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1280 CG_Lyso_158 NZ_Lyso_162 1 2.500453e-03 1.481450e-05 ; 0.425381 1.055092e-01 1.097405e-02 1.113220e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1239 1281 - CG_Lyso_158 O1_Lyso_162 1 0.000000e+00 8.142940e-07 ; 0.310860 -8.142940e-07 3.496325e-04 4.908750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1283 - CG_Lyso_158 O2_Lyso_162 1 0.000000e+00 8.142940e-07 ; 0.310860 -8.142940e-07 3.496325e-04 4.908750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1284 CD1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 3.404366e-06 ; 0.350216 -3.404366e-06 9.999968e-01 9.999876e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1246 CD1_Lyso_158 CH2_Lyso_158 1 0.000000e+00 3.573660e-06 ; 0.351636 -3.573660e-06 9.999772e-01 9.999922e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1247 CD1_Lyso_158 C_Lyso_158 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.030567e-01 9.654176e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1248 +CD1_Lyso_158 O_Lyso_158 1 0.000000e+00 4.289903e-06 ; 0.357029 -4.289903e-06 0.000000e+00 3.255109e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1249 +CD1_Lyso_158 N_Lyso_159 1 0.000000e+00 4.919811e-06 ; 0.361129 -4.919811e-06 0.000000e+00 4.290634e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1240 1250 +CD1_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.709439e-05 ; 0.400625 -1.709439e-05 0.000000e+00 3.565195e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1251 +CD1_Lyso_158 CB_Lyso_159 1 0.000000e+00 5.394495e-06 ; 0.363912 -5.394495e-06 0.000000e+00 9.781707e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1252 +CD1_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.437052e-06 ; 0.340595 -2.437052e-06 0.000000e+00 2.464480e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1253 +CD1_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.952749e-06 ; 0.334365 -1.952749e-06 0.000000e+00 1.420233e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1240 1254 +CD1_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.952749e-06 ; 0.334365 -1.952749e-06 0.000000e+00 1.420233e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1240 1255 +CD1_Lyso_158 C_Lyso_159 1 0.000000e+00 2.843281e-06 ; 0.344999 -2.843281e-06 0.000000e+00 1.682869e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1256 +CD1_Lyso_158 O_Lyso_159 1 0.000000e+00 2.899825e-06 ; 0.345566 -2.899825e-06 0.000000e+00 1.611781e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1257 +CD1_Lyso_158 N_Lyso_160 1 0.000000e+00 1.369219e-06 ; 0.324618 -1.369219e-06 0.000000e+00 3.179812e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1240 1258 +CD1_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.195781e-05 ; 0.388870 -1.195781e-05 0.000000e+00 7.178628e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1259 +CD1_Lyso_158 CB_Lyso_160 1 0.000000e+00 7.059500e-06 ; 0.372161 -7.059500e-06 0.000000e+00 4.190548e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1240 1260 +CD1_Lyso_158 C_Lyso_160 1 0.000000e+00 3.076222e-06 ; 0.347271 -3.076222e-06 0.000000e+00 4.796362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1261 +CD1_Lyso_158 O_Lyso_160 1 0.000000e+00 1.884450e-06 ; 0.333374 -1.884450e-06 0.000000e+00 6.745565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1262 +CD1_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.419213e-05 ; 0.394461 -1.419213e-05 0.000000e+00 2.551900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1264 +CD1_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.862063e-06 ; 0.371283 -6.862063e-06 0.000000e+00 2.486178e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1265 +CD1_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.651785e-06 ; 0.343001 -2.651785e-06 0.000000e+00 1.647468e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1267 +CD1_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.651785e-06 ; 0.343001 -2.651785e-06 0.000000e+00 1.647468e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1268 +CD1_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.869768e-06 ; 0.345266 -2.869768e-06 0.000000e+00 2.852117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1269 +CD1_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.869768e-06 ; 0.345266 -2.869768e-06 0.000000e+00 2.852117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1270 +CD1_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.869020e-06 ; 0.345259 -2.869020e-06 0.000000e+00 2.846752e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1271 +CD1_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.285290e-06 ; 0.322911 -1.285290e-06 0.000000e+00 3.275330e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1240 1272 CD1_Lyso_158 CG_Lyso_162 1 3.223824e-03 2.543162e-05 ; 0.446170 1.021665e-01 1.029040e-02 8.529300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1278 CD1_Lyso_158 CE_Lyso_162 1 0.000000e+00 4.381266e-05 ; 0.433311 -4.381266e-05 7.373012e-03 2.536385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1280 CD2_Lyso_158 C_Lyso_158 1 0.000000e+00 1.919512e-05 ; 0.404513 -1.919512e-05 9.269525e-01 7.302135e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1248 CD2_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.925667e-02 2.127543e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1249 +CD2_Lyso_158 N_Lyso_159 1 0.000000e+00 1.661125e-06 ; 0.329888 -1.661125e-06 0.000000e+00 2.152585e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1241 1250 +CD2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.151099e-05 ; 0.387638 -1.151099e-05 0.000000e+00 1.878458e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1241 1251 +CD2_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.200693e-06 ; 0.348420 -3.200693e-06 0.000000e+00 1.623002e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1252 +CD2_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.076067e-06 ; 0.318166 -1.076067e-06 0.000000e+00 7.874195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1253 +CD2_Lyso_158 OD1_Lyso_159 1 0.000000e+00 8.032538e-07 ; 0.310507 -8.032538e-07 0.000000e+00 5.330715e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1241 1254 +CD2_Lyso_158 OD2_Lyso_159 1 0.000000e+00 8.032538e-07 ; 0.310507 -8.032538e-07 0.000000e+00 5.330715e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1241 1255 +CD2_Lyso_158 C_Lyso_159 1 0.000000e+00 1.759175e-06 ; 0.331469 -1.759175e-06 0.000000e+00 6.067543e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1256 +CD2_Lyso_158 O_Lyso_159 1 0.000000e+00 1.123464e-06 ; 0.319311 -1.123464e-06 0.000000e+00 8.184796e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1257 +CD2_Lyso_158 N_Lyso_160 1 0.000000e+00 1.815959e-06 ; 0.332347 -1.815959e-06 0.000000e+00 5.477070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1241 1258 +CD2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.775940e-06 ; 0.375171 -7.775940e-06 0.000000e+00 3.300924e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1241 1259 +CD2_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.573392e-06 ; 0.351633 -3.573392e-06 0.000000e+00 2.635146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1241 1260 +CD2_Lyso_158 O_Lyso_160 1 0.000000e+00 9.158852e-07 ; 0.313921 -9.158852e-07 0.000000e+00 2.912292e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1262 CD2_Lyso_158 CB_Lyso_161 1 8.876893e-03 7.380370e-05 ; 0.450094 2.669217e-01 2.450681e-01 1.419490e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1265 CD2_Lyso_158 CD1_Lyso_161 1 4.097882e-03 2.091661e-05 ; 0.414943 2.007093e-01 6.854115e-02 7.593075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1267 CD2_Lyso_158 CD2_Lyso_161 1 4.097882e-03 2.091661e-05 ; 0.414943 2.007093e-01 6.854115e-02 7.593075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1268 CD2_Lyso_158 CE1_Lyso_161 1 3.532828e-03 2.042877e-05 ; 0.423662 1.527365e-01 2.722977e-02 1.248220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1269 CD2_Lyso_158 CE2_Lyso_161 1 3.532828e-03 2.042877e-05 ; 0.423662 1.527365e-01 2.722977e-02 1.248220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1270 -CD2_Lyso_158 O_Lyso_161 1 0.000000e+00 9.053459e-07 ; 0.313618 -9.053459e-07 7.748850e-04 2.359525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1274 -CD2_Lyso_158 CB_Lyso_162 1 0.000000e+00 9.772070e-06 ; 0.382383 -9.772070e-06 4.133500e-05 3.210775e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1277 +CD2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.148339e-06 ; 0.319894 -1.148339e-06 0.000000e+00 1.494512e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1241 1272 CD2_Lyso_158 CG_Lyso_162 1 2.943218e-03 2.770635e-05 ; 0.459508 7.816375e-02 6.483982e-03 2.850100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1278 -CD2_Lyso_158 CE_Lyso_162 1 0.000000e+00 8.658791e-06 ; 0.378548 -8.658791e-06 1.305350e-04 1.267570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1280 NE1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 2.325025e-06 ; 0.339262 -2.325025e-06 9.999989e-01 9.999952e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1246 -NE1_Lyso_158 CE_Lyso_162 1 0.000000e+00 9.906303e-06 ; 0.382818 -9.906303e-06 3.060000e-06 3.027400e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1280 +NE1_Lyso_158 C_Lyso_158 1 0.000000e+00 1.781232e-06 ; 0.331813 -1.781232e-06 0.000000e+00 2.876328e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1248 +NE1_Lyso_158 O_Lyso_158 1 0.000000e+00 5.008424e-07 ; 0.298521 -5.008424e-07 0.000000e+00 8.440788e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1249 +NE1_Lyso_158 N_Lyso_159 1 0.000000e+00 9.040368e-07 ; 0.313580 -9.040368e-07 0.000000e+00 1.141577e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1242 1250 +NE1_Lyso_158 CA_Lyso_159 1 0.000000e+00 7.826254e-06 ; 0.375373 -7.826254e-06 0.000000e+00 1.284105e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1251 +NE1_Lyso_158 CB_Lyso_159 1 0.000000e+00 2.650412e-06 ; 0.342986 -2.650412e-06 0.000000e+00 2.184210e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1252 +NE1_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.518649e-06 ; 0.327432 -1.518649e-06 0.000000e+00 8.217477e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1253 +NE1_Lyso_158 OD1_Lyso_159 1 0.000000e+00 7.249680e-07 ; 0.307865 -7.249680e-07 0.000000e+00 6.595180e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 1242 1254 +NE1_Lyso_158 OD2_Lyso_159 1 0.000000e+00 7.249680e-07 ; 0.307865 -7.249680e-07 0.000000e+00 6.595180e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 1242 1255 +NE1_Lyso_158 C_Lyso_159 1 0.000000e+00 1.364771e-06 ; 0.324530 -1.364771e-06 0.000000e+00 5.247406e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1256 +NE1_Lyso_158 O_Lyso_159 1 0.000000e+00 1.357644e-06 ; 0.324389 -1.357644e-06 0.000000e+00 9.910420e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1257 +NE1_Lyso_158 N_Lyso_160 1 0.000000e+00 4.397397e-07 ; 0.295302 -4.397397e-07 0.000000e+00 7.665625e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1242 1258 +NE1_Lyso_158 CA_Lyso_160 1 0.000000e+00 8.069817e-06 ; 0.376333 -8.069817e-06 0.000000e+00 4.095257e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1259 +NE1_Lyso_158 CB_Lyso_160 1 0.000000e+00 5.048764e-06 ; 0.361908 -5.048764e-06 0.000000e+00 2.992420e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1242 1260 +NE1_Lyso_158 C_Lyso_160 1 0.000000e+00 2.178647e-06 ; 0.337429 -2.178647e-06 0.000000e+00 2.793260e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1261 +NE1_Lyso_158 O_Lyso_160 1 0.000000e+00 7.373537e-07 ; 0.308300 -7.373537e-07 0.000000e+00 4.414412e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1262 +NE1_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.071304e-05 ; 0.385324 -1.071304e-05 0.000000e+00 2.401267e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1264 +NE1_Lyso_158 CB_Lyso_161 1 0.000000e+00 5.384309e-06 ; 0.363854 -5.384309e-06 0.000000e+00 3.087827e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1265 +NE1_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.133676e-06 ; 0.336843 -2.133676e-06 0.000000e+00 2.407275e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1267 +NE1_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.133676e-06 ; 0.336843 -2.133676e-06 0.000000e+00 2.407275e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1268 +NE1_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.301658e-06 ; 0.338977 -2.301658e-06 0.000000e+00 4.195390e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1269 +NE1_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.301658e-06 ; 0.338977 -2.301658e-06 0.000000e+00 4.195390e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1270 +NE1_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.324506e-06 ; 0.339256 -2.324506e-06 0.000000e+00 4.524662e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1271 +NE1_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.032873e-06 ; 0.317081 -1.032873e-06 0.000000e+00 4.928125e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1242 1272 +NE1_Lyso_158 CD_Lyso_162 1 0.000000e+00 5.168756e-06 ; 0.362618 -5.168756e-06 0.000000e+00 2.304895e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1279 +NE1_Lyso_158 CE_Lyso_162 1 0.000000e+00 5.369741e-06 ; 0.363772 -5.369741e-06 3.060000e-06 3.027400e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1280 +NE1_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.121532e-06 ; 0.336683 -2.121532e-06 0.000000e+00 2.320077e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1242 1281 +CE2_Lyso_158 C_Lyso_158 1 0.000000e+00 2.117501e-06 ; 0.336629 -2.117501e-06 0.000000e+00 1.812512e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1248 +CE2_Lyso_158 O_Lyso_158 1 0.000000e+00 6.045448e-07 ; 0.303239 -6.045448e-07 0.000000e+00 5.359030e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1249 +CE2_Lyso_158 N_Lyso_159 1 0.000000e+00 9.301320e-07 ; 0.314325 -9.301320e-07 0.000000e+00 4.410781e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1243 1250 +CE2_Lyso_158 CA_Lyso_159 1 0.000000e+00 8.728934e-06 ; 0.378803 -8.728934e-06 0.000000e+00 6.481493e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1243 1251 +CE2_Lyso_158 CB_Lyso_159 1 0.000000e+00 2.674136e-06 ; 0.343241 -2.674136e-06 0.000000e+00 9.569925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1252 +CE2_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.995057e-06 ; 0.346498 -2.995057e-06 0.000000e+00 3.909872e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1253 +CE2_Lyso_158 OD1_Lyso_159 1 0.000000e+00 7.484447e-07 ; 0.308683 -7.484447e-07 0.000000e+00 3.119897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1243 1254 +CE2_Lyso_158 OD2_Lyso_159 1 0.000000e+00 7.484447e-07 ; 0.308683 -7.484447e-07 0.000000e+00 3.119897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1243 1255 +CE2_Lyso_158 C_Lyso_159 1 0.000000e+00 1.422201e-06 ; 0.325647 -1.422201e-06 0.000000e+00 2.861707e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1256 +CE2_Lyso_158 O_Lyso_159 1 0.000000e+00 1.056881e-06 ; 0.317689 -1.056881e-06 0.000000e+00 6.802170e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1257 +CE2_Lyso_158 N_Lyso_160 1 0.000000e+00 1.654690e-06 ; 0.329782 -1.654690e-06 0.000000e+00 2.720915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1243 1258 +CE2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.820851e-06 ; 0.375351 -7.820851e-06 0.000000e+00 2.975729e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1243 1259 +CE2_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.297587e-06 ; 0.357083 -4.297587e-06 0.000000e+00 2.427038e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1243 1260 +CE2_Lyso_158 O_Lyso_160 1 0.000000e+00 9.010198e-07 ; 0.313493 -9.010198e-07 0.000000e+00 2.589152e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1262 +CE2_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.566429e-06 ; 0.369923 -6.566429e-06 0.000000e+00 1.831947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1265 +CE2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.798794e-06 ; 0.344546 -2.798794e-06 0.000000e+00 2.385405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1269 +CE2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.798794e-06 ; 0.344546 -2.798794e-06 0.000000e+00 2.385405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1270 +CE2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.802359e-06 ; 0.344583 -2.802359e-06 0.000000e+00 2.406912e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1271 +CE2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.272505e-06 ; 0.322643 -1.272505e-06 0.000000e+00 3.043997e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1243 1272 +CE2_Lyso_158 CE_Lyso_162 1 0.000000e+00 6.714823e-06 ; 0.370612 -6.714823e-06 0.000000e+00 2.135412e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1280 +CE2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.693891e-06 ; 0.343451 -2.693891e-06 0.000000e+00 1.837500e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1243 1281 CE3_Lyso_158 C_Lyso_158 1 0.000000e+00 1.570995e-05 ; 0.397815 -1.570995e-05 6.728750e-01 3.347428e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1248 CE3_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.717743e-01 1.189699e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1249 -CE3_Lyso_158 N_Lyso_161 1 0.000000e+00 1.676433e-06 ; 0.330141 -1.676433e-06 6.943525e-04 2.691775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1263 +CE3_Lyso_158 N_Lyso_159 1 0.000000e+00 1.582172e-06 ; 0.328552 -1.582172e-06 0.000000e+00 1.044514e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1250 +CE3_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.222705e-05 ; 0.389592 -1.222705e-05 0.000000e+00 1.080695e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1251 +CE3_Lyso_158 CB_Lyso_159 1 0.000000e+00 5.410249e-06 ; 0.364000 -5.410249e-06 0.000000e+00 2.016231e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1252 +CE3_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.129077e-06 ; 0.336782 -2.129077e-06 0.000000e+00 1.738432e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1253 +CE3_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.527281e-06 ; 0.327587 -1.527281e-06 0.000000e+00 1.247003e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1244 1254 +CE3_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.527281e-06 ; 0.327587 -1.527281e-06 0.000000e+00 1.247003e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1244 1255 +CE3_Lyso_158 C_Lyso_159 1 0.000000e+00 2.053864e-06 ; 0.335774 -2.053864e-06 0.000000e+00 4.308669e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1256 +CE3_Lyso_158 O_Lyso_159 1 0.000000e+00 2.041973e-06 ; 0.335612 -2.041973e-06 0.000000e+00 5.659675e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1257 +CE3_Lyso_158 N_Lyso_160 1 0.000000e+00 6.719098e-07 ; 0.305921 -6.719098e-07 0.000000e+00 1.114293e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1258 +CE3_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.070445e-05 ; 0.385298 -1.070445e-05 0.000000e+00 5.190179e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1259 +CE3_Lyso_158 CB_Lyso_160 1 0.000000e+00 6.175910e-06 ; 0.368037 -6.175910e-06 0.000000e+00 4.395007e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1244 1260 +CE3_Lyso_158 C_Lyso_160 1 0.000000e+00 2.855252e-06 ; 0.345120 -2.855252e-06 0.000000e+00 2.749762e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1261 +CE3_Lyso_158 O_Lyso_160 1 0.000000e+00 1.205427e-06 ; 0.321190 -1.205427e-06 0.000000e+00 5.705665e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1262 CE3_Lyso_158 CA_Lyso_161 1 1.062145e-02 1.191445e-04 ; 0.473131 2.367190e-01 2.698871e-01 2.837447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1264 CE3_Lyso_158 CB_Lyso_161 1 3.648193e-03 1.152965e-05 ; 0.383080 2.885888e-01 7.705887e-01 2.986030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1265 CE3_Lyso_158 CG_Lyso_161 1 4.525283e-03 1.651179e-05 ; 0.392366 3.100539e-01 5.620065e-01 9.813350e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1266 @@ -58695,8 +68191,47 @@ CE3_Lyso_158 CD2_Lyso_161 1 2.412231e-03 4.816329e-06 ; 0.354854 3.020380e- CE3_Lyso_158 CE1_Lyso_161 1 1.716070e-03 3.142389e-06 ; 0.349774 2.342881e-01 3.085191e-01 3.398935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1269 CE3_Lyso_158 CE2_Lyso_161 1 1.716070e-03 3.142389e-06 ; 0.349774 2.342881e-01 3.085191e-01 3.398935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1270 CE3_Lyso_158 CZ_Lyso_161 1 2.531611e-03 1.146598e-05 ; 0.406758 1.397406e-01 4.399759e-02 2.989650e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1271 -CE3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.367283e-06 ; 0.324580 -1.367283e-06 1.147515e-03 4.172485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1244 1272 +CE3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.327546e-06 ; 0.323783 -1.327546e-06 1.147515e-03 4.172485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1244 1272 CE3_Lyso_158 O_Lyso_161 1 8.234790e-04 2.021771e-06 ; 0.367293 8.385195e-02 7.233990e-03 6.123350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1274 +CE3_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.357606e-06 ; 0.368928 -6.357606e-06 0.000000e+00 1.476510e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1277 +CE3_Lyso_158 CD_Lyso_162 1 0.000000e+00 6.765521e-06 ; 0.370844 -6.765521e-06 0.000000e+00 2.250217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1279 +CE3_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.059548e-06 ; 0.372161 -7.059548e-06 0.000000e+00 3.048757e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1280 +CE3_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.853748e-06 ; 0.345105 -2.853748e-06 0.000000e+00 2.748537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1244 1281 +CZ2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.556272e-05 ; 0.397503 -1.556272e-05 0.000000e+00 5.072690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1251 +CZ2_Lyso_158 CB_Lyso_159 1 0.000000e+00 6.739316e-06 ; 0.370725 -6.739316e-06 0.000000e+00 2.190125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1252 +CZ2_Lyso_158 C_Lyso_159 1 0.000000e+00 3.077687e-06 ; 0.347284 -3.077687e-06 0.000000e+00 4.814077e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1256 +CZ2_Lyso_158 O_Lyso_159 1 0.000000e+00 7.057167e-07 ; 0.307175 -7.057167e-07 0.000000e+00 2.085999e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1245 1257 +CZ2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.241608e-06 ; 0.372952 -7.241608e-06 0.000000e+00 1.963396e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1259 +CZ2_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.978697e-06 ; 0.361487 -4.978697e-06 0.000000e+00 1.900125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1245 1260 +CZ2_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.346273e-05 ; 0.392730 -1.346273e-05 0.000000e+00 1.770412e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1264 +CZ2_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.998220e-06 ; 0.371891 -6.998220e-06 0.000000e+00 2.861617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1265 +CZ2_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.788696e-06 ; 0.344443 -2.788696e-06 0.000000e+00 2.325522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1267 +CZ2_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.788696e-06 ; 0.344443 -2.788696e-06 0.000000e+00 2.325522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1268 +CZ2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.951873e-06 ; 0.346079 -2.951873e-06 0.000000e+00 3.507065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1269 +CZ2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.951873e-06 ; 0.346079 -2.951873e-06 0.000000e+00 3.507065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1270 +CZ2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.994226e-06 ; 0.346490 -2.994226e-06 0.000000e+00 3.901700e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1271 +CZ2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.335910e-06 ; 0.323953 -1.335910e-06 0.000000e+00 4.377292e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1245 1272 +CZ2_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.318888e-05 ; 0.392058 -1.318888e-05 0.000000e+00 1.543327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1276 +CZ2_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.426919e-06 ; 0.369261 -6.426919e-06 0.000000e+00 1.586097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1277 +CZ2_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.426612e-06 ; 0.369260 -6.426612e-06 0.000000e+00 1.585595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1278 +CZ2_Lyso_158 CD_Lyso_162 1 0.000000e+00 6.926870e-06 ; 0.371574 -6.926870e-06 0.000000e+00 2.658302e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1279 +CZ2_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.266671e-06 ; 0.373059 -7.266671e-06 0.000000e+00 3.776040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1280 +CZ2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.883350e-06 ; 0.345402 -2.883350e-06 0.000000e+00 2.961317e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1245 1281 +CZ3_Lyso_158 C_Lyso_158 1 0.000000e+00 1.184760e-06 ; 0.320727 -1.184760e-06 0.000000e+00 1.803582e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1248 +CZ3_Lyso_158 O_Lyso_158 1 0.000000e+00 4.159288e-07 ; 0.293935 -4.159288e-07 0.000000e+00 1.726493e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1249 +CZ3_Lyso_158 N_Lyso_159 1 0.000000e+00 1.757987e-06 ; 0.331450 -1.757987e-06 0.000000e+00 4.259200e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1246 1250 +CZ3_Lyso_158 CA_Lyso_159 1 0.000000e+00 7.280514e-06 ; 0.373119 -7.280514e-06 0.000000e+00 2.381076e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1251 +CZ3_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.528813e-06 ; 0.351266 -3.528813e-06 0.000000e+00 5.939580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1252 +CZ3_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.338531e-06 ; 0.324005 -1.338531e-06 0.000000e+00 7.082360e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1253 +CZ3_Lyso_158 OD1_Lyso_159 1 0.000000e+00 5.153948e-07 ; 0.299235 -5.153948e-07 0.000000e+00 5.961638e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1246 1254 +CZ3_Lyso_158 OD2_Lyso_159 1 0.000000e+00 5.153948e-07 ; 0.299235 -5.153948e-07 0.000000e+00 5.961638e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1246 1255 +CZ3_Lyso_158 C_Lyso_159 1 0.000000e+00 1.390431e-06 ; 0.325034 -1.390431e-06 0.000000e+00 1.563066e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1256 +CZ3_Lyso_158 O_Lyso_159 1 0.000000e+00 1.443342e-06 ; 0.326047 -1.443342e-06 0.000000e+00 2.871110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1257 +CZ3_Lyso_158 N_Lyso_160 1 0.000000e+00 1.740812e-06 ; 0.331179 -1.740812e-06 0.000000e+00 3.953390e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1246 1258 +CZ3_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.274440e-05 ; 0.390940 -1.274440e-05 0.000000e+00 3.803392e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1259 +CZ3_Lyso_158 CB_Lyso_160 1 0.000000e+00 7.271147e-06 ; 0.373079 -7.271147e-06 0.000000e+00 3.564899e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1246 1260 +CZ3_Lyso_158 C_Lyso_160 1 0.000000e+00 2.683751e-06 ; 0.343343 -2.683751e-06 0.000000e+00 1.785540e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1261 +CZ3_Lyso_158 O_Lyso_160 1 0.000000e+00 8.928288e-07 ; 0.313255 -8.928288e-07 0.000000e+00 2.426683e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1262 CZ3_Lyso_158 CA_Lyso_161 1 5.656329e-03 7.234620e-05 ; 0.483593 1.105589e-01 2.756717e-02 3.284390e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1264 CZ3_Lyso_158 CB_Lyso_161 1 4.525142e-03 2.049466e-05 ; 0.406757 2.497835e-01 4.392440e-01 3.591472e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1265 CZ3_Lyso_158 CG_Lyso_161 1 4.303310e-03 1.598766e-05 ; 0.393547 2.895746e-01 3.789626e-01 1.243850e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1266 @@ -58706,9 +68241,28 @@ CZ3_Lyso_158 CE1_Lyso_161 1 2.406593e-03 6.091372e-06 ; 0.369163 2.377006e- CZ3_Lyso_158 CE2_Lyso_161 1 2.406593e-03 6.091372e-06 ; 0.369163 2.377006e-01 3.744080e-01 3.862672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1270 CZ3_Lyso_158 CZ_Lyso_161 1 2.992988e-03 1.389126e-05 ; 0.408419 1.612161e-01 7.885175e-02 3.544320e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1271 CZ3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.401316e-05 ; 0.394044 -1.401316e-05 9.570427e-03 5.073997e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1246 1272 -CH2_Lyso_158 CG_Lyso_161 1 0.000000e+00 3.374753e-06 ; 0.349961 -3.374753e-06 2.041375e-04 9.899775e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1266 +CZ3_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.376163e-05 ; 0.393450 -1.376163e-05 0.000000e+00 2.056572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1276 +CZ3_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.723617e-06 ; 0.370652 -6.723617e-06 0.000000e+00 2.154897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1277 +CZ3_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.854839e-06 ; 0.371250 -6.854839e-06 0.000000e+00 2.467695e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1278 +CZ3_Lyso_158 CD_Lyso_162 1 0.000000e+00 7.136447e-06 ; 0.372498 -7.136447e-06 0.000000e+00 3.300800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1279 +CZ3_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.443230e-06 ; 0.373806 -7.443230e-06 0.000000e+00 4.531475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1280 +CZ3_Lyso_158 NZ_Lyso_162 1 0.000000e+00 3.000269e-06 ; 0.346548 -3.000269e-06 0.000000e+00 3.975467e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1246 1281 +CH2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.446821e-05 ; 0.395095 -1.446821e-05 0.000000e+00 2.930667e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1251 +CH2_Lyso_158 C_Lyso_159 1 0.000000e+00 2.892510e-06 ; 0.345493 -2.892510e-06 0.000000e+00 3.020192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1256 +CH2_Lyso_158 O_Lyso_159 1 0.000000e+00 7.517165e-07 ; 0.308796 -7.517165e-07 0.000000e+00 1.369182e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1247 1257 +CH2_Lyso_158 CA_Lyso_160 1 0.000000e+00 8.863174e-06 ; 0.379285 -8.863174e-06 0.000000e+00 2.107484e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1259 +CH2_Lyso_158 CB_Lyso_160 1 0.000000e+00 5.301437e-06 ; 0.363384 -5.301437e-06 0.000000e+00 2.150277e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1247 1260 +CH2_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.372192e-05 ; 0.393355 -1.372192e-05 0.000000e+00 2.016037e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1264 CH2_Lyso_158 CD1_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e-02 1.041984e-02 2.171395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1267 CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e-02 1.041984e-02 2.171395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1268 +CH2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.930355e-06 ; 0.345868 -2.930355e-06 0.000000e+00 3.322122e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1271 +CH2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.325738e-06 ; 0.323746 -1.325738e-06 0.000000e+00 4.129485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1247 1272 +CH2_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.311142e-05 ; 0.391866 -1.311142e-05 0.000000e+00 1.484547e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1276 +CH2_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.367907e-06 ; 0.368977 -6.367907e-06 0.000000e+00 1.492305e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1277 +CH2_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.520245e-06 ; 0.369705 -6.520245e-06 0.000000e+00 1.746607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1278 +CH2_Lyso_158 CD_Lyso_162 1 0.000000e+00 7.018547e-06 ; 0.371981 -7.018547e-06 0.000000e+00 2.922335e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1279 +CH2_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.295326e-06 ; 0.373182 -7.295326e-06 0.000000e+00 3.889475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1280 +CH2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.960449e-06 ; 0.346162 -2.960449e-06 0.000000e+00 3.596057e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1247 1281 C_Lyso_158 CG_Lyso_159 1 0.000000e+00 6.172246e-06 ; 0.368019 -6.172246e-06 7.804374e-01 9.290514e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1248 1253 C_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.359714e-06 ; 0.324430 -1.359714e-06 3.590498e-01 3.500340e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1248 1254 C_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.359714e-06 ; 0.324430 -1.359714e-06 3.590498e-01 3.500340e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1248 1255 @@ -58717,6 +68271,7 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- C_Lyso_158 CA_Lyso_160 1 0.000000e+00 5.284522e-06 ; 0.363288 -5.284522e-06 9.998813e-01 8.933407e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1248 1259 C_Lyso_158 CB_Lyso_160 1 0.000000e+00 8.513377e-06 ; 0.378015 -8.513377e-06 3.572467e-01 2.549010e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1248 1260 C_Lyso_158 C_Lyso_160 1 3.463662e-03 1.851507e-05 ; 0.418150 1.619891e-01 8.847217e-01 3.918036e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1248 1261 + C_Lyso_158 O_Lyso_160 1 0.000000e+00 5.403518e-07 ; 0.300416 -5.403518e-07 0.000000e+00 3.584428e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1248 1262 C_Lyso_158 N_Lyso_161 1 1.887352e-03 3.362252e-06 ; 0.348174 2.648595e-01 9.926294e-01 6.072442e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1248 1263 C_Lyso_158 CA_Lyso_161 1 6.075728e-03 3.540048e-05 ; 0.424198 2.606919e-01 9.982091e-01 6.616477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1248 1264 C_Lyso_158 CB_Lyso_161 1 6.134526e-03 3.461770e-05 ; 0.421942 2.717715e-01 9.371724e-01 5.019182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1248 1265 @@ -58755,6 +68310,7 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- O_Lyso_158 CD2_Lyso_161 1 1.412195e-03 2.272872e-06 ; 0.342331 2.193583e-01 3.133401e-01 4.600918e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1268 O_Lyso_158 CE1_Lyso_161 1 0.000000e+00 8.976980e-07 ; 0.313397 -8.976980e-07 3.012057e-03 5.272025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1269 O_Lyso_158 CE2_Lyso_161 1 0.000000e+00 8.976980e-07 ; 0.313397 -8.976980e-07 3.012057e-03 5.272025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1270 + O_Lyso_158 CZ_Lyso_161 1 0.000000e+00 9.150367e-07 ; 0.313897 -9.150367e-07 0.000000e+00 2.892807e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1271 O_Lyso_158 C_Lyso_161 1 1.539720e-03 1.764287e-06 ; 0.323485 3.359341e-01 9.387555e-01 1.462717e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1273 O_Lyso_158 O_Lyso_161 1 6.858030e-04 4.858342e-07 ; 0.298571 2.420197e-01 8.903581e-01 8.453043e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1249 1274 O_Lyso_158 N_Lyso_162 1 4.109885e-04 1.396031e-07 ; 0.264146 3.024853e-01 4.858368e-01 2.025625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1249 1275 @@ -58772,11 +68328,9 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- N_Lyso_159 CA_Lyso_160 1 0.000000e+00 4.287488e-06 ; 0.357013 -4.287488e-06 1.000000e+00 9.999307e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1259 N_Lyso_159 CB_Lyso_160 1 0.000000e+00 3.839608e-06 ; 0.353745 -3.839608e-06 2.355595e-01 1.625202e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1250 1260 N_Lyso_159 C_Lyso_160 1 0.000000e+00 1.822998e-06 ; 0.332454 -1.822998e-06 6.451772e-02 2.126269e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1261 + N_Lyso_159 O_Lyso_160 1 0.000000e+00 1.891520e-07 ; 0.275254 -1.891520e-07 0.000000e+00 1.156559e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1250 1262 N_Lyso_159 N_Lyso_161 1 3.888941e-03 1.318640e-05 ; 0.387599 2.867322e-01 5.286451e-01 2.123007e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1250 1263 N_Lyso_159 CA_Lyso_161 1 1.110195e-02 1.200039e-04 ; 0.470218 2.567693e-01 2.015780e-01 9.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1264 - N_Lyso_159 CB_Lyso_161 1 0.000000e+00 4.892560e-06 ; 0.360962 -4.892560e-06 1.653375e-04 4.354625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1250 1265 - N_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.589543e-06 ; 0.328680 -1.589543e-06 1.012235e-03 4.000975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1267 - N_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.589543e-06 ; 0.328680 -1.589543e-06 1.012235e-03 4.000975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1268 N_Lyso_159 O_Lyso_161 1 3.583503e-04 3.569071e-07 ; 0.316015 8.994986e-02 8.134633e-03 8.653250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1250 1274 N_Lyso_159 N_Lyso_162 1 1.291588e-03 4.815610e-06 ; 0.393781 8.660379e-02 7.627372e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1250 1275 N_Lyso_159 CA_Lyso_162 1 7.075345e-03 7.012533e-05 ; 0.463470 1.784680e-01 4.467672e-02 2.968500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1276 @@ -58793,8 +68347,13 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CA_Lyso_159 N_Lyso_161 1 0.000000e+00 3.793442e-06 ; 0.353389 -3.793442e-06 9.999852e-01 4.107438e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1251 1263 CA_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.038439e-05 ; 0.420295 -3.038439e-05 9.999984e-01 3.942917e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1251 1264 CA_Lyso_159 CB_Lyso_161 1 0.000000e+00 5.712498e-05 ; 0.442998 -5.712498e-05 3.398141e-01 1.233297e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1251 1265 - CA_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.420032e-04 ; 0.477923 -1.420032e-04 6.704033e-03 4.780855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1267 - CA_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.420032e-04 ; 0.477923 -1.420032e-04 6.704033e-03 4.780855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1268 + CA_Lyso_159 CG_Lyso_161 1 0.000000e+00 6.249776e-06 ; 0.368402 -6.249776e-06 0.000000e+00 2.058004e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1266 + CA_Lyso_159 CD1_Lyso_161 1 0.000000e+00 9.537579e-06 ; 0.381610 -9.537579e-06 0.000000e+00 4.532823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1267 + CA_Lyso_159 CD2_Lyso_161 1 0.000000e+00 9.537579e-06 ; 0.381610 -9.537579e-06 0.000000e+00 4.532823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1268 + CA_Lyso_159 CE1_Lyso_161 1 0.000000e+00 9.261099e-06 ; 0.380676 -9.261099e-06 0.000000e+00 4.036894e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1269 + CA_Lyso_159 CE2_Lyso_161 1 0.000000e+00 9.261099e-06 ; 0.380676 -9.261099e-06 0.000000e+00 4.036894e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1270 + CA_Lyso_159 CZ_Lyso_161 1 0.000000e+00 7.166191e-06 ; 0.372627 -7.166191e-06 0.000000e+00 2.360197e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1271 + CA_Lyso_159 OH_Lyso_161 1 0.000000e+00 1.999611e-06 ; 0.335026 -1.999611e-06 0.000000e+00 6.481272e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1251 1272 CA_Lyso_159 C_Lyso_161 1 6.399526e-03 7.134165e-05 ; 0.472642 1.435134e-01 4.800659e-01 3.033634e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1273 CA_Lyso_159 O_Lyso_161 1 0.000000e+00 2.254149e-06 ; 0.338388 -2.254149e-06 5.663164e-02 3.785477e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1251 1274 CA_Lyso_159 N_Lyso_162 1 4.645831e-03 2.403142e-05 ; 0.415865 2.245367e-01 4.866703e-01 6.468265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1251 1275 @@ -58810,9 +68369,20 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CB_Lyso_159 CA_Lyso_160 1 0.000000e+00 2.978996e-05 ; 0.419604 -2.978996e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1259 CB_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.026883e-05 ; 0.383967 -1.026883e-05 6.973767e-01 3.716793e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1252 1260 CB_Lyso_159 C_Lyso_160 1 0.000000e+00 1.208490e-04 ; 0.471542 -1.208490e-04 9.946475e-03 5.716230e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1261 - CB_Lyso_159 N_Lyso_161 1 0.000000e+00 6.146192e-06 ; 0.367889 -6.146192e-06 1.477250e-05 1.398558e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1263 - CB_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.728635e-05 ; 0.427526 -3.728635e-05 2.323950e-04 1.555782e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1264 - CB_Lyso_159 N_Lyso_162 1 0.000000e+00 2.336682e-06 ; 0.339404 -2.336682e-06 6.960525e-04 8.010820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1275 + CB_Lyso_159 O_Lyso_160 1 0.000000e+00 2.003595e-06 ; 0.335082 -2.003595e-06 0.000000e+00 2.493399e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1252 1262 + CB_Lyso_159 N_Lyso_161 1 0.000000e+00 3.572655e-06 ; 0.351627 -3.572655e-06 1.477250e-05 1.398558e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1263 + CB_Lyso_159 CA_Lyso_161 1 0.000000e+00 2.841414e-05 ; 0.417953 -2.841414e-05 2.323950e-04 1.555782e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1264 + CB_Lyso_159 CB_Lyso_161 1 0.000000e+00 1.299191e-05 ; 0.391567 -1.299191e-05 0.000000e+00 8.061722e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1265 + CB_Lyso_159 CG_Lyso_161 1 0.000000e+00 3.541784e-06 ; 0.351373 -3.541784e-06 0.000000e+00 2.203522e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1266 + CB_Lyso_159 CD1_Lyso_161 1 0.000000e+00 6.736484e-06 ; 0.370712 -6.736484e-06 0.000000e+00 3.699111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1267 + CB_Lyso_159 CD2_Lyso_161 1 0.000000e+00 6.736484e-06 ; 0.370712 -6.736484e-06 0.000000e+00 3.699111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1268 + CB_Lyso_159 CE1_Lyso_161 1 0.000000e+00 7.028353e-06 ; 0.372024 -7.028353e-06 0.000000e+00 4.153132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1269 + CB_Lyso_159 CE2_Lyso_161 1 0.000000e+00 7.028353e-06 ; 0.372024 -7.028353e-06 0.000000e+00 4.153132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1270 + CB_Lyso_159 CZ_Lyso_161 1 0.000000e+00 5.780583e-06 ; 0.366014 -5.780583e-06 0.000000e+00 3.481347e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1271 + CB_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.097008e-06 ; 0.347466 -3.097008e-06 0.000000e+00 1.669341e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1252 1272 + CB_Lyso_159 C_Lyso_161 1 0.000000e+00 4.157043e-06 ; 0.356095 -4.157043e-06 0.000000e+00 3.445498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1273 + CB_Lyso_159 O_Lyso_161 1 0.000000e+00 3.898544e-06 ; 0.354195 -3.898544e-06 0.000000e+00 4.399908e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1252 1274 + CB_Lyso_159 N_Lyso_162 1 0.000000e+00 1.927867e-06 ; 0.334008 -1.927867e-06 6.960525e-04 8.010820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1275 CB_Lyso_159 CA_Lyso_162 1 0.000000e+00 1.367461e-04 ; 0.476423 -1.367461e-04 3.894569e-02 2.759462e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1276 CB_Lyso_159 CB_Lyso_162 1 3.260710e-03 2.467309e-05 ; 0.443083 1.077311e-01 1.444759e-01 1.817565e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1277 CB_Lyso_159 CG_Lyso_162 1 3.180533e-03 1.946060e-05 ; 0.427671 1.299522e-01 2.016116e-01 1.653898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1278 @@ -58826,12 +68396,27 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CG_Lyso_159 N_Lyso_160 1 0.000000e+00 5.083695e-06 ; 0.362116 -5.083695e-06 6.261010e-01 7.548519e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1253 1258 CG_Lyso_159 CA_Lyso_160 1 0.000000e+00 2.002462e-05 ; 0.405942 -2.002462e-05 3.212860e-01 3.237300e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1259 CG_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.085712e-05 ; 0.385753 -1.085712e-05 3.361894e-02 3.016030e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1253 1260 - CG_Lyso_159 CA_Lyso_162 1 0.000000e+00 6.938875e-06 ; 0.371627 -6.938875e-06 7.346675e-04 6.352647e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1276 + CG_Lyso_159 C_Lyso_160 1 0.000000e+00 1.894999e-06 ; 0.333529 -1.894999e-06 0.000000e+00 8.904346e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1261 + CG_Lyso_159 O_Lyso_160 1 0.000000e+00 7.244984e-07 ; 0.307848 -7.244984e-07 0.000000e+00 7.102137e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1253 1262 + CG_Lyso_159 N_Lyso_161 1 0.000000e+00 9.494573e-07 ; 0.314864 -9.494573e-07 0.000000e+00 2.226867e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1253 1263 + CG_Lyso_159 CA_Lyso_161 1 0.000000e+00 8.129815e-06 ; 0.376565 -8.129815e-06 0.000000e+00 3.076984e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1264 + CG_Lyso_159 CB_Lyso_161 1 0.000000e+00 4.688271e-06 ; 0.359681 -4.688271e-06 0.000000e+00 2.277719e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1265 + CG_Lyso_159 CG_Lyso_161 1 0.000000e+00 3.015629e-06 ; 0.346695 -3.015629e-06 0.000000e+00 4.117722e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1266 + CG_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.630274e-06 ; 0.329373 -1.630274e-06 0.000000e+00 1.290558e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1267 + CG_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.630274e-06 ; 0.329373 -1.630274e-06 0.000000e+00 1.290558e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1268 + CG_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.816655e-06 ; 0.332358 -1.816655e-06 0.000000e+00 1.642796e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1269 + CG_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.816655e-06 ; 0.332358 -1.816655e-06 0.000000e+00 1.642796e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1270 + CG_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.419910e-06 ; 0.325603 -1.419910e-06 0.000000e+00 1.206800e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1271 + CG_Lyso_159 OH_Lyso_161 1 0.000000e+00 7.157936e-07 ; 0.307538 -7.157936e-07 0.000000e+00 7.142570e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1253 1272 + CG_Lyso_159 C_Lyso_161 1 0.000000e+00 3.062192e-06 ; 0.347138 -3.062192e-06 0.000000e+00 4.629885e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1273 + CG_Lyso_159 O_Lyso_161 1 0.000000e+00 4.135859e-07 ; 0.293797 -4.135859e-07 0.000000e+00 1.118020e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1253 1274 + CG_Lyso_159 CA_Lyso_162 1 0.000000e+00 5.595095e-06 ; 0.365021 -5.595095e-06 7.346675e-04 6.352647e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1276 CG_Lyso_159 CB_Lyso_162 1 0.000000e+00 1.541551e-05 ; 0.397188 -1.541551e-05 1.306845e-02 6.740332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1277 CG_Lyso_159 CG_Lyso_162 1 1.620721e-03 7.271647e-06 ; 0.406120 9.030744e-02 3.599575e-02 6.332198e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1278 CG_Lyso_159 CD_Lyso_162 1 2.163218e-03 8.121648e-06 ; 0.394237 1.440444e-01 1.264094e-01 7.906862e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1279 CG_Lyso_159 CE_Lyso_162 1 1.735008e-03 4.630438e-06 ; 0.372438 1.625252e-01 1.838490e-01 8.058287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1280 CG_Lyso_159 NZ_Lyso_162 1 8.077430e-04 1.009446e-06 ; 0.328197 1.615858e-01 1.325973e-01 5.917882e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1253 1281 + CG_Lyso_159 C_Lyso_162 1 0.000000e+00 2.714883e-06 ; 0.343673 -2.714883e-06 0.000000e+00 1.931127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1282 OD1_Lyso_159 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1254 1254 OD1_Lyso_159 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1254 1255 OD1_Lyso_159 C_Lyso_159 1 0.000000e+00 6.425470e-07 ; 0.304784 -6.425470e-07 5.081817e-01 4.996828e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1256 @@ -58839,9 +68424,21 @@ OD1_Lyso_159 O_Lyso_159 1 0.000000e+00 1.230621e-06 ; 0.321744 -1.230621e- OD1_Lyso_159 N_Lyso_160 1 0.000000e+00 1.984177e-06 ; 0.334810 -1.984177e-06 9.698706e-02 1.631300e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1254 1258 OD1_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.236909e-06 ; 0.372932 -7.236909e-06 8.858535e-02 1.288293e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1259 OD1_Lyso_159 CB_Lyso_160 1 0.000000e+00 7.301109e-06 ; 0.373206 -7.301109e-06 1.236738e-02 1.398688e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1254 1260 -OD1_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1254 1262 -OD1_Lyso_159 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1254 1274 -OD1_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.514379e-06 ; 0.358550 -4.514379e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1276 +OD1_Lyso_159 C_Lyso_160 1 0.000000e+00 4.302190e-07 ; 0.294764 -4.302190e-07 0.000000e+00 3.483288e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1261 +OD1_Lyso_159 O_Lyso_160 1 0.000000e+00 7.935235e-06 ; 0.375806 -7.935235e-06 0.000000e+00 1.070838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1254 1262 +OD1_Lyso_159 N_Lyso_161 1 0.000000e+00 5.384221e-07 ; 0.300326 -5.384221e-07 0.000000e+00 1.241704e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1254 1263 +OD1_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.317277e-06 ; 0.349461 -3.317277e-06 0.000000e+00 1.849635e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1264 +OD1_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.997394e-06 ; 0.346520 -2.997394e-06 0.000000e+00 1.497139e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1265 +OD1_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.811551e-07 ; 0.309786 -7.811551e-07 0.000000e+00 4.295207e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1266 +OD1_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1267 +OD1_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1268 +OD1_Lyso_159 CE1_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1269 +OD1_Lyso_159 CE2_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1270 +OD1_Lyso_159 CZ_Lyso_161 1 0.000000e+00 6.613498e-07 ; 0.305517 -6.613498e-07 0.000000e+00 7.574930e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1271 +OD1_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.529783e-07 ; 0.289943 -3.529783e-07 0.000000e+00 5.328642e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1254 1272 +OD1_Lyso_159 C_Lyso_161 1 0.000000e+00 7.561167e-07 ; 0.308946 -7.561167e-07 0.000000e+00 3.362832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1273 +OD1_Lyso_159 O_Lyso_161 1 0.000000e+00 8.179099e-06 ; 0.376755 -8.179099e-06 0.000000e+00 2.330838e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1254 1274 +OD1_Lyso_159 CA_Lyso_162 1 0.000000e+00 3.780597e-06 ; 0.353289 -3.780597e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1276 OD1_Lyso_159 CG_Lyso_162 1 3.225658e-04 3.216744e-07 ; 0.316082 8.086490e-02 2.005430e-02 4.230793e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1278 OD1_Lyso_159 CD_Lyso_162 1 6.940319e-04 8.347498e-07 ; 0.326109 1.442589e-01 7.657921e-02 4.770275e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1279 OD1_Lyso_159 CE_Lyso_162 1 4.041666e-04 2.639591e-07 ; 0.294552 1.547121e-01 9.945580e-02 5.066472e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1280 @@ -58854,9 +68451,21 @@ OD2_Lyso_159 O_Lyso_159 1 0.000000e+00 1.230621e-06 ; 0.321744 -1.230621e- OD2_Lyso_159 N_Lyso_160 1 0.000000e+00 1.984177e-06 ; 0.334810 -1.984177e-06 9.698706e-02 1.631300e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1255 1258 OD2_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.236909e-06 ; 0.372932 -7.236909e-06 8.858535e-02 1.288293e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1259 OD2_Lyso_159 CB_Lyso_160 1 0.000000e+00 7.301109e-06 ; 0.373206 -7.301109e-06 1.236738e-02 1.398688e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1255 1260 -OD2_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1255 1262 -OD2_Lyso_159 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1255 1274 -OD2_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.514379e-06 ; 0.358550 -4.514379e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1276 +OD2_Lyso_159 C_Lyso_160 1 0.000000e+00 4.302190e-07 ; 0.294764 -4.302190e-07 0.000000e+00 3.483288e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1261 +OD2_Lyso_159 O_Lyso_160 1 0.000000e+00 7.935235e-06 ; 0.375806 -7.935235e-06 0.000000e+00 1.070838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1255 1262 +OD2_Lyso_159 N_Lyso_161 1 0.000000e+00 5.384221e-07 ; 0.300326 -5.384221e-07 0.000000e+00 1.241704e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1255 1263 +OD2_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.317277e-06 ; 0.349461 -3.317277e-06 0.000000e+00 1.849635e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1264 +OD2_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.997394e-06 ; 0.346520 -2.997394e-06 0.000000e+00 1.497139e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1265 +OD2_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.811551e-07 ; 0.309786 -7.811551e-07 0.000000e+00 4.295207e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1266 +OD2_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1267 +OD2_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1268 +OD2_Lyso_159 CE1_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1269 +OD2_Lyso_159 CE2_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1270 +OD2_Lyso_159 CZ_Lyso_161 1 0.000000e+00 6.613498e-07 ; 0.305517 -6.613498e-07 0.000000e+00 7.574930e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1271 +OD2_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.529783e-07 ; 0.289943 -3.529783e-07 0.000000e+00 5.328642e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1255 1272 +OD2_Lyso_159 C_Lyso_161 1 0.000000e+00 7.561167e-07 ; 0.308946 -7.561167e-07 0.000000e+00 3.362832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1273 +OD2_Lyso_159 O_Lyso_161 1 0.000000e+00 8.179099e-06 ; 0.376755 -8.179099e-06 0.000000e+00 2.330838e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1255 1274 +OD2_Lyso_159 CA_Lyso_162 1 0.000000e+00 3.780597e-06 ; 0.353289 -3.780597e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1276 OD2_Lyso_159 CG_Lyso_162 1 3.225658e-04 3.216744e-07 ; 0.316082 8.086490e-02 2.005430e-02 4.230793e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1278 OD2_Lyso_159 CD_Lyso_162 1 6.940319e-04 8.347498e-07 ; 0.326109 1.442589e-01 7.657921e-02 4.770275e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1279 OD2_Lyso_159 CE_Lyso_162 1 4.041666e-04 2.639591e-07 ; 0.294552 1.547121e-01 9.945580e-02 5.066472e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1280 @@ -58867,8 +68476,12 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- C_Lyso_159 N_Lyso_161 1 0.000000e+00 8.080494e-07 ; 0.310661 -8.080494e-07 1.000000e+00 9.086565e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1256 1263 C_Lyso_159 CA_Lyso_161 1 0.000000e+00 5.182904e-06 ; 0.362700 -5.182904e-06 1.000000e+00 7.079139e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1256 1264 C_Lyso_159 CB_Lyso_161 1 0.000000e+00 1.538577e-05 ; 0.397124 -1.538577e-05 2.098330e-01 1.632911e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1256 1265 + C_Lyso_159 CG_Lyso_161 1 0.000000e+00 1.310914e-06 ; 0.323443 -1.310914e-06 0.000000e+00 2.367042e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1266 C_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.539150e-06 ; 0.327798 -1.539150e-06 4.139252e-03 5.090417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1267 C_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.539150e-06 ; 0.327798 -1.539150e-06 4.139252e-03 5.090417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1268 + C_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.523132e-06 ; 0.327513 -1.523132e-06 0.000000e+00 2.754471e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1269 + C_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.523132e-06 ; 0.327513 -1.523132e-06 0.000000e+00 2.754471e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1270 + C_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.078617e-06 ; 0.318228 -1.078617e-06 0.000000e+00 1.109257e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1271 C_Lyso_159 C_Lyso_161 1 2.661334e-03 1.274639e-05 ; 0.410564 1.389157e-01 6.025864e-01 4.160107e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1273 C_Lyso_159 O_Lyso_161 1 0.000000e+00 9.124374e-07 ; 0.313822 -9.124374e-07 3.551410e-02 3.433804e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1256 1274 C_Lyso_159 N_Lyso_162 1 1.933476e-03 4.092851e-06 ; 0.358328 2.283451e-01 5.495289e-01 6.787617e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1256 1275 @@ -58887,7 +68500,14 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- O_Lyso_159 O_Lyso_160 1 0.000000e+00 1.174585e-05 ; 0.388291 -1.174585e-05 9.972282e-01 8.627319e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1257 1262 O_Lyso_159 N_Lyso_161 1 0.000000e+00 1.050922e-06 ; 0.317539 -1.050922e-06 9.814018e-01 5.515070e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1257 1263 O_Lyso_159 CA_Lyso_161 1 0.000000e+00 4.436301e-06 ; 0.358029 -4.436301e-06 8.846433e-01 4.112321e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1257 1264 - O_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.876779e-06 ; 0.345336 -2.876779e-06 2.195800e-04 1.502727e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1257 1265 + O_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.297176e-06 ; 0.338922 -2.297176e-06 2.195800e-04 1.502727e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1257 1265 + O_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.335952e-07 ; 0.308168 -7.335952e-07 0.000000e+00 5.513215e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1266 + O_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.756430e-06 ; 0.331425 -1.756430e-06 0.000000e+00 7.185574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1267 + O_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.756430e-06 ; 0.331425 -1.756430e-06 0.000000e+00 7.185574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1268 + O_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.943882e-06 ; 0.334238 -1.943882e-06 0.000000e+00 5.482396e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1269 + O_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.943882e-06 ; 0.334238 -1.943882e-06 0.000000e+00 5.482396e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1270 + O_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.040155e-06 ; 0.317267 -1.040155e-06 0.000000e+00 3.401888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1271 + O_Lyso_159 OH_Lyso_161 1 0.000000e+00 4.333098e-07 ; 0.294940 -4.333098e-07 0.000000e+00 5.072092e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1257 1272 O_Lyso_159 C_Lyso_161 1 1.185745e-03 2.522147e-06 ; 0.358616 1.393646e-01 4.223238e-01 2.890542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1273 O_Lyso_159 O_Lyso_161 1 0.000000e+00 7.565423e-06 ; 0.374314 -7.565423e-06 2.224889e-01 9.471160e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1257 1274 O_Lyso_159 N_Lyso_162 1 3.892465e-04 1.785285e-07 ; 0.277703 2.121690e-01 5.316411e-01 8.964540e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1257 1275 @@ -58905,8 +68525,8 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_160 CG_Lyso_161 1 0.000000e+00 7.025190e-06 ; 0.372010 -7.025190e-06 8.086590e-03 2.316422e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1266 N_Lyso_160 CD1_Lyso_161 1 1.532862e-03 5.584254e-06 ; 0.392263 1.051916e-01 2.790665e-01 3.686589e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1267 N_Lyso_160 CD2_Lyso_161 1 1.532862e-03 5.584254e-06 ; 0.392263 1.051916e-01 2.790665e-01 3.686589e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1268 - N_Lyso_160 CE1_Lyso_161 1 0.000000e+00 5.201088e-06 ; 0.362806 -5.201088e-06 9.110210e-03 8.055772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1269 - N_Lyso_160 CE2_Lyso_161 1 0.000000e+00 5.201088e-06 ; 0.362806 -5.201088e-06 9.110210e-03 8.055772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1270 + N_Lyso_160 CE1_Lyso_161 1 0.000000e+00 5.187160e-07 ; 0.299395 -5.187160e-07 0.000000e+00 7.117125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1269 + N_Lyso_160 CE2_Lyso_161 1 0.000000e+00 5.187160e-07 ; 0.299395 -5.187160e-07 0.000000e+00 7.117125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1270 N_Lyso_160 C_Lyso_161 1 0.000000e+00 1.780355e-06 ; 0.331799 -1.780355e-06 1.044158e-01 5.106492e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1273 N_Lyso_160 O_Lyso_161 1 0.000000e+00 1.839103e-07 ; 0.274611 -1.839103e-07 2.950930e-03 2.076704e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1258 1274 N_Lyso_160 N_Lyso_162 1 1.948839e-03 6.710648e-06 ; 0.388596 1.414906e-01 1.211982e-01 7.962747e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1258 1275 @@ -58915,8 +68535,6 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_160 CG_Lyso_162 1 4.712105e-03 3.058526e-05 ; 0.431900 1.814921e-01 6.828950e-02 2.077925e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1278 N_Lyso_160 CD_Lyso_162 1 2.276994e-03 1.380085e-05 ; 0.426996 9.391997e-02 8.780435e-03 7.753225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1279 N_Lyso_160 CE_Lyso_162 1 3.128352e-03 1.992126e-05 ; 0.430527 1.228159e-01 1.977058e-02 1.860590e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1280 - N_Lyso_160 O1_Lyso_162 1 0.000000e+00 5.129791e-07 ; 0.299117 -5.129791e-07 1.771225e-04 1.371392e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1258 1283 - N_Lyso_160 O2_Lyso_162 1 0.000000e+00 5.129791e-07 ; 0.299117 -5.129791e-07 1.771225e-04 1.371392e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1258 1284 CA_Lyso_160 CB_Lyso_161 1 0.000000e+00 3.891646e-05 ; 0.429053 -3.891646e-05 1.000000e+00 9.999982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1259 1265 CA_Lyso_160 CG_Lyso_161 1 0.000000e+00 9.766983e-06 ; 0.382367 -9.766983e-06 9.967944e-01 5.961434e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1259 1266 CA_Lyso_160 CD1_Lyso_161 1 0.000000e+00 4.652043e-06 ; 0.359449 -4.652043e-06 9.993456e-01 3.661925e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1259 1267 @@ -58945,9 +68563,18 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- CB_Lyso_160 CE2_Lyso_161 1 1.571578e-03 3.688714e-06 ; 0.364550 1.673927e-01 8.075554e-01 3.223115e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1270 CB_Lyso_160 CZ_Lyso_161 1 2.798389e-03 1.415189e-05 ; 0.414303 1.383381e-01 1.985800e-01 1.386270e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1271 CB_Lyso_160 OH_Lyso_161 1 1.799593e-03 8.765796e-06 ; 0.411721 9.236286e-02 8.521250e-03 9.759450e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1260 1272 - CB_Lyso_160 CD_Lyso_162 1 0.000000e+00 1.673155e-05 ; 0.399909 -1.673155e-05 2.231500e-05 4.182673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1279 + CB_Lyso_160 C_Lyso_161 1 0.000000e+00 4.683924e-06 ; 0.359653 -4.683924e-06 0.000000e+00 5.002885e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1273 + CB_Lyso_160 O_Lyso_161 1 0.000000e+00 1.402059e-06 ; 0.325260 -1.402059e-06 0.000000e+00 1.888694e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1260 1274 + CB_Lyso_160 N_Lyso_162 1 0.000000e+00 2.538449e-06 ; 0.341754 -2.538449e-06 0.000000e+00 1.308752e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1260 1275 + CB_Lyso_160 CA_Lyso_162 1 0.000000e+00 2.076973e-05 ; 0.407179 -2.076973e-05 0.000000e+00 1.475345e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1260 1276 + CB_Lyso_160 CB_Lyso_162 1 0.000000e+00 8.864663e-06 ; 0.379290 -8.864663e-06 0.000000e+00 6.388811e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1277 + CB_Lyso_160 CG_Lyso_162 1 0.000000e+00 1.270487e-05 ; 0.390839 -1.270487e-05 0.000000e+00 7.346018e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1278 + CB_Lyso_160 CD_Lyso_162 1 0.000000e+00 9.393105e-06 ; 0.381125 -9.393105e-06 2.231500e-05 4.182673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1279 CB_Lyso_160 CE_Lyso_162 1 0.000000e+00 1.239973e-05 ; 0.390048 -1.239973e-05 1.497107e-03 4.598493e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1280 - CB_Lyso_160 NZ_Lyso_162 1 0.000000e+00 9.233608e-06 ; 0.380581 -9.233608e-06 9.961750e-04 3.096381e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1260 1281 + CB_Lyso_160 NZ_Lyso_162 1 0.000000e+00 8.967112e-06 ; 0.379654 -8.967112e-06 9.961750e-04 3.096381e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1260 1281 + CB_Lyso_160 C_Lyso_162 1 0.000000e+00 3.414285e-06 ; 0.350301 -3.414285e-06 0.000000e+00 4.787562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1282 + CB_Lyso_160 O1_Lyso_162 1 0.000000e+00 2.716621e-06 ; 0.343692 -2.716621e-06 0.000000e+00 3.312178e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1260 1283 + CB_Lyso_160 O2_Lyso_162 1 0.000000e+00 2.716621e-06 ; 0.343692 -2.716621e-06 0.000000e+00 3.312178e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1260 1284 C_Lyso_160 CG_Lyso_161 1 0.000000e+00 1.605496e-06 ; 0.328953 -1.605496e-06 9.999868e-01 9.378271e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1266 C_Lyso_160 CD1_Lyso_161 1 0.000000e+00 1.500927e-06 ; 0.327112 -1.500927e-06 1.000000e+00 5.051993e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1267 C_Lyso_160 CD2_Lyso_161 1 0.000000e+00 1.500927e-06 ; 0.327112 -1.500927e-06 1.000000e+00 5.051993e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1268 @@ -58981,7 +68608,7 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- O_Lyso_160 CG_Lyso_162 1 0.000000e+00 1.167307e-05 ; 0.388090 -1.167307e-05 4.773369e-02 1.497657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1278 O_Lyso_160 CD_Lyso_162 1 0.000000e+00 2.923568e-06 ; 0.345801 -2.923568e-06 5.555922e-03 5.019401e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1279 O_Lyso_160 CE_Lyso_162 1 0.000000e+00 2.146687e-06 ; 0.337014 -2.146687e-06 3.764802e-03 3.535891e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1280 - O_Lyso_160 NZ_Lyso_162 1 0.000000e+00 3.341626e-06 ; 0.349674 -3.341626e-06 1.128412e-03 2.439835e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1262 1281 + O_Lyso_160 NZ_Lyso_162 1 0.000000e+00 3.310743e-06 ; 0.349403 -3.310743e-06 1.128412e-03 2.439835e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1262 1281 O_Lyso_160 C_Lyso_162 1 0.000000e+00 1.804813e-06 ; 0.332177 -1.804813e-06 5.665882e-02 2.785265e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1262 1282 O_Lyso_160 O1_Lyso_162 1 0.000000e+00 1.056323e-05 ; 0.384872 -1.056323e-05 1.805584e-01 6.947591e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1262 1283 O_Lyso_160 O2_Lyso_162 1 0.000000e+00 1.056323e-05 ; 0.384872 -1.056323e-05 1.805584e-01 6.947591e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1262 1284 @@ -58995,7 +68622,7 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_161 CG_Lyso_162 1 0.000000e+00 2.525043e-06 ; 0.341604 -2.525043e-06 3.490010e-01 1.268532e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1278 N_Lyso_161 CD_Lyso_162 1 1.133454e-03 4.413300e-06 ; 0.396637 7.277539e-02 2.907013e-02 7.165807e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1279 N_Lyso_161 CE_Lyso_162 1 1.767854e-03 1.053329e-05 ; 0.425781 7.417691e-02 1.442434e-02 3.461000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1280 - N_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.015501e-06 ; 0.335247 -2.015501e-06 4.823700e-04 4.375258e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1263 1281 + N_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.763364e-06 ; 0.331534 -1.763364e-06 4.823700e-04 4.375258e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1263 1281 N_Lyso_161 C_Lyso_162 1 0.000000e+00 5.609762e-06 ; 0.365100 -5.609762e-06 3.702380e-02 7.622716e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1263 1282 N_Lyso_161 O1_Lyso_162 1 0.000000e+00 2.060749e-07 ; 0.277227 -2.060749e-07 1.855422e-03 2.877135e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1263 1283 N_Lyso_161 O2_Lyso_162 1 0.000000e+00 2.060749e-07 ; 0.277227 -2.060749e-07 1.855422e-03 2.877135e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1263 1284 @@ -59024,20 +68651,79 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- CG_Lyso_161 O_Lyso_161 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.386116e-01 7.224594e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1266 1274 CG_Lyso_161 N_Lyso_162 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.258459e-01 8.202723e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1266 1275 CG_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.287852e-05 ; 0.391281 -1.287852e-05 3.994793e-03 4.860144e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1266 1276 - CG_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.576096e-06 ; 0.358956 -4.576096e-06 9.256000e-04 3.226390e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1278 - CG_Lyso_161 CD_Lyso_162 1 0.000000e+00 1.342726e-05 ; 0.392644 -1.342726e-05 3.520000e-06 5.352380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1279 + CG_Lyso_161 CB_Lyso_162 1 0.000000e+00 4.156648e-06 ; 0.356092 -4.156648e-06 0.000000e+00 5.131383e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1277 + CG_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.147632e-06 ; 0.356027 -4.147632e-06 9.256000e-04 3.226390e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1278 + CG_Lyso_161 CD_Lyso_162 1 0.000000e+00 7.604417e-06 ; 0.374474 -7.604417e-06 3.520000e-06 5.352380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1279 + CG_Lyso_161 CE_Lyso_162 1 0.000000e+00 7.206006e-06 ; 0.372799 -7.206006e-06 0.000000e+00 3.546685e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1280 + CG_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.839665e-06 ; 0.344963 -2.839665e-06 0.000000e+00 2.652747e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1266 1281 + CG_Lyso_161 C_Lyso_162 1 0.000000e+00 2.006390e-06 ; 0.335121 -2.006390e-06 0.000000e+00 1.235161e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1266 1282 + CG_Lyso_161 O1_Lyso_162 1 0.000000e+00 6.343676e-07 ; 0.304459 -6.343676e-07 0.000000e+00 6.186162e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1266 1283 + CG_Lyso_161 O2_Lyso_162 1 0.000000e+00 6.343676e-07 ; 0.304459 -6.343676e-07 0.000000e+00 6.186162e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1266 1284 CD1_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.112279e-01 8.984867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1267 1273 -CD1_Lyso_161 O_Lyso_161 1 0.000000e+00 3.368930e-06 ; 0.349911 -3.368930e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1267 1274 -CD1_Lyso_161 N_Lyso_162 1 0.000000e+00 4.755303e-06 ; 0.360107 -4.755303e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1267 1275 -CD1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.840068e-05 ; 0.403091 -1.840068e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1267 1276 +CD1_Lyso_161 O_Lyso_161 1 0.000000e+00 3.276744e-06 ; 0.349103 -3.276744e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1267 1274 +CD1_Lyso_161 N_Lyso_162 1 0.000000e+00 4.431010e-06 ; 0.357994 -4.431010e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1267 1275 +CD1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.583739e-05 ; 0.398083 -1.583739e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1267 1276 +CD1_Lyso_161 CB_Lyso_162 1 0.000000e+00 5.879092e-06 ; 0.366530 -5.879092e-06 0.000000e+00 5.026661e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1277 +CD1_Lyso_161 CG_Lyso_162 1 0.000000e+00 7.283186e-06 ; 0.373130 -7.283186e-06 0.000000e+00 3.206448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1278 +CD1_Lyso_161 CD_Lyso_162 1 0.000000e+00 4.021166e-06 ; 0.355110 -4.021166e-06 0.000000e+00 1.227836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1279 +CD1_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.764342e-06 ; 0.353162 -3.764342e-06 0.000000e+00 8.905422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1280 +CD1_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.074427e-06 ; 0.347254 -3.074427e-06 0.000000e+00 4.791958e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1267 1281 +CD1_Lyso_161 C_Lyso_162 1 0.000000e+00 2.416249e-06 ; 0.340352 -2.416249e-06 0.000000e+00 1.160474e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1267 1282 +CD1_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1267 1283 +CD1_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1267 1284 CD2_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.866664e-01 8.995356e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1268 1273 -CD2_Lyso_161 O_Lyso_161 1 0.000000e+00 3.368930e-06 ; 0.349911 -3.368930e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1268 1274 -CD2_Lyso_161 N_Lyso_162 1 0.000000e+00 4.755303e-06 ; 0.360107 -4.755303e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1268 1275 -CD2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.840068e-05 ; 0.403091 -1.840068e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1268 1276 -CE1_Lyso_161 C_Lyso_161 1 0.000000e+00 2.743643e-06 ; 0.343975 -2.743643e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1273 -CE1_Lyso_161 O_Lyso_161 1 0.000000e+00 1.098070e-06 ; 0.318703 -1.098070e-06 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1269 1274 -CE2_Lyso_161 C_Lyso_161 1 0.000000e+00 2.743643e-06 ; 0.343975 -2.743643e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1273 -CE2_Lyso_161 O_Lyso_161 1 0.000000e+00 1.098070e-06 ; 0.318703 -1.098070e-06 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1270 1274 +CD2_Lyso_161 O_Lyso_161 1 0.000000e+00 3.276744e-06 ; 0.349103 -3.276744e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1268 1274 +CD2_Lyso_161 N_Lyso_162 1 0.000000e+00 4.431010e-06 ; 0.357994 -4.431010e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1268 1275 +CD2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.583739e-05 ; 0.398083 -1.583739e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1268 1276 +CD2_Lyso_161 CB_Lyso_162 1 0.000000e+00 5.879092e-06 ; 0.366530 -5.879092e-06 0.000000e+00 5.026661e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1277 +CD2_Lyso_161 CG_Lyso_162 1 0.000000e+00 7.283186e-06 ; 0.373130 -7.283186e-06 0.000000e+00 3.206448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1278 +CD2_Lyso_161 CD_Lyso_162 1 0.000000e+00 4.021166e-06 ; 0.355110 -4.021166e-06 0.000000e+00 1.227836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1279 +CD2_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.764342e-06 ; 0.353162 -3.764342e-06 0.000000e+00 8.905422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1280 +CD2_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.074427e-06 ; 0.347254 -3.074427e-06 0.000000e+00 4.791958e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1268 1281 +CD2_Lyso_161 C_Lyso_162 1 0.000000e+00 2.416249e-06 ; 0.340352 -2.416249e-06 0.000000e+00 1.160474e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1268 1282 +CD2_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1268 1283 +CD2_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1268 1284 +CE1_Lyso_161 C_Lyso_161 1 0.000000e+00 2.296923e-06 ; 0.338919 -2.296923e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1273 +CE1_Lyso_161 O_Lyso_161 1 0.000000e+00 6.551150e-07 ; 0.305276 -6.551150e-07 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1269 1274 +CE1_Lyso_161 N_Lyso_162 1 0.000000e+00 1.215699e-06 ; 0.321417 -1.215699e-06 0.000000e+00 1.022868e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1269 1275 +CE1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.085088e-05 ; 0.385735 -1.085088e-05 0.000000e+00 1.312601e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1269 1276 +CE1_Lyso_161 CB_Lyso_162 1 0.000000e+00 3.767244e-06 ; 0.353185 -3.767244e-06 0.000000e+00 1.799382e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1277 +CE1_Lyso_161 CG_Lyso_162 1 0.000000e+00 5.420272e-06 ; 0.364056 -5.420272e-06 0.000000e+00 1.754603e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1278 +CE1_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.545749e-06 ; 0.351406 -3.545749e-06 0.000000e+00 8.126085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1279 +CE1_Lyso_161 CE_Lyso_162 1 0.000000e+00 6.977318e-06 ; 0.371798 -6.977318e-06 0.000000e+00 7.993670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1280 +CE1_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.081811e-06 ; 0.347323 -3.081811e-06 0.000000e+00 4.881920e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1269 1281 +CE1_Lyso_161 C_Lyso_162 1 0.000000e+00 2.040525e-06 ; 0.335592 -2.040525e-06 0.000000e+00 6.119591e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1282 +CE1_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1269 1283 +CE1_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1269 1284 +CE2_Lyso_161 C_Lyso_161 1 0.000000e+00 2.296923e-06 ; 0.338919 -2.296923e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1273 +CE2_Lyso_161 O_Lyso_161 1 0.000000e+00 6.551150e-07 ; 0.305276 -6.551150e-07 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1270 1274 +CE2_Lyso_161 N_Lyso_162 1 0.000000e+00 1.215699e-06 ; 0.321417 -1.215699e-06 0.000000e+00 1.022868e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1270 1275 +CE2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.085088e-05 ; 0.385735 -1.085088e-05 0.000000e+00 1.312601e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1270 1276 +CE2_Lyso_161 CB_Lyso_162 1 0.000000e+00 3.767244e-06 ; 0.353185 -3.767244e-06 0.000000e+00 1.799382e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1277 +CE2_Lyso_161 CG_Lyso_162 1 0.000000e+00 5.420272e-06 ; 0.364056 -5.420272e-06 0.000000e+00 1.754603e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1278 +CE2_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.545749e-06 ; 0.351406 -3.545749e-06 0.000000e+00 8.126085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1279 +CE2_Lyso_161 CE_Lyso_162 1 0.000000e+00 6.977318e-06 ; 0.371798 -6.977318e-06 0.000000e+00 7.993670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1280 +CE2_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.081811e-06 ; 0.347323 -3.081811e-06 0.000000e+00 4.881920e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1270 1281 +CE2_Lyso_161 C_Lyso_162 1 0.000000e+00 2.040525e-06 ; 0.335592 -2.040525e-06 0.000000e+00 6.119591e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1282 +CE2_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1270 1283 +CE2_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1270 1284 + CZ_Lyso_161 C_Lyso_161 1 0.000000e+00 1.346902e-06 ; 0.324174 -1.346902e-06 0.000000e+00 3.039299e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1271 1273 + CZ_Lyso_161 O_Lyso_161 1 0.000000e+00 3.809683e-07 ; 0.291792 -3.809683e-07 0.000000e+00 1.596948e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1271 1274 + CZ_Lyso_161 N_Lyso_162 1 0.000000e+00 7.240646e-07 ; 0.307833 -7.240646e-07 0.000000e+00 2.016707e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1271 1275 + CZ_Lyso_161 CA_Lyso_162 1 0.000000e+00 8.290729e-06 ; 0.377181 -8.290729e-06 0.000000e+00 5.129203e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1271 1276 + CZ_Lyso_161 CB_Lyso_162 1 0.000000e+00 2.260400e-06 ; 0.338466 -2.260400e-06 0.000000e+00 6.348287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1277 + CZ_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.619457e-06 ; 0.359238 -4.619457e-06 0.000000e+00 9.297500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1278 + CZ_Lyso_161 CD_Lyso_162 1 0.000000e+00 7.470117e-06 ; 0.373919 -7.470117e-06 0.000000e+00 4.659092e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1279 + CZ_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.216115e-06 ; 0.348560 -3.216115e-06 0.000000e+00 5.857252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1280 + CZ_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.953611e-06 ; 0.346096 -2.953611e-06 0.000000e+00 3.534647e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1271 1281 + CZ_Lyso_161 C_Lyso_162 1 0.000000e+00 1.582203e-06 ; 0.328553 -1.582203e-06 0.000000e+00 2.911866e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1271 1282 + CZ_Lyso_161 O1_Lyso_162 1 0.000000e+00 8.105176e-07 ; 0.310740 -8.105176e-07 0.000000e+00 3.292822e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1271 1283 + CZ_Lyso_161 O2_Lyso_162 1 0.000000e+00 8.105176e-07 ; 0.310740 -8.105176e-07 0.000000e+00 3.292822e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1271 1284 + OH_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.029501e-06 ; 0.346828 -3.029501e-06 0.000000e+00 2.568850e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1272 1280 + OH_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.194121e-06 ; 0.320938 -1.194121e-06 0.000000e+00 1.948920e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1272 1281 + OH_Lyso_161 C_Lyso_162 1 0.000000e+00 1.189144e-06 ; 0.320826 -1.189144e-06 0.000000e+00 1.888112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1272 1282 + OH_Lyso_161 O1_Lyso_162 1 0.000000e+00 3.453681e-07 ; 0.289417 -3.453681e-07 0.000000e+00 4.498945e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1272 1283 + OH_Lyso_161 O2_Lyso_162 1 0.000000e+00 3.453681e-07 ; 0.289417 -3.453681e-07 0.000000e+00 4.498945e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1272 1284 C_Lyso_161 CG_Lyso_162 1 0.000000e+00 3.093086e-06 ; 0.347429 -3.093086e-06 9.999808e-01 9.995666e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1278 C_Lyso_161 CD_Lyso_162 1 0.000000e+00 2.798199e-06 ; 0.344540 -2.798199e-06 7.257292e-01 4.446007e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1279 C_Lyso_161 CE_Lyso_162 1 8.846554e-04 2.784080e-06 ; 0.382811 7.027593e-02 3.234621e-01 8.366223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1280 diff --git a/test/test_outputs/lyso-bnz_ref_production_epsis_intra0.34-0.34_interdomain1.5-1.5_inter2.0-0.53-0.53-10.0/ffnonbonded.itp b/test/test_outputs/lyso-bnz_ref_production_epsis_intra0.34-0.34_interdomain1.5-1.5_inter2.0-0.53-0.53-10.0/ffnonbonded.itp index 0f44a34b..1e1670d9 100644 --- a/test/test_outputs/lyso-bnz_ref_production_epsis_intra0.34-0.34_interdomain1.5-1.5_inter2.0-0.53-0.53-10.0/ffnonbonded.itp +++ b/test/test_outputs/lyso-bnz_ref_production_epsis_intra0.34-0.34_interdomain1.5-1.5_inter2.0-0.53-0.53-10.0/ffnonbonded.itp @@ -1312,18 +1312,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_1 CA_Lyso_2 1 0.000000e+00 7.529901e-06 ; 0.374167 -7.529901e-06 9.999774e-01 9.999300e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 10 CG_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 11 N_Lyso_1 CB_Lyso_2 1 2.412976e-03 1.708539e-05 ; 0.438206 8.519635e-02 4.570259e-01 8.870688e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1 11 - CG_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 12 N_Lyso_1 CG_Lyso_2 1 0.000000e+00 8.687560e-06 ; 0.378653 -8.687560e-06 6.079100e-03 2.090781e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1 12 - N_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.536274e-07 ; 0.289987 -3.536274e-07 1.083360e-03 2.545701e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 13 - CG_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 1 14 + N_Lyso_1 OD1_Lyso_2 1 0.000000e+00 3.327066e-07 ; 0.288517 -3.327066e-07 1.083360e-03 2.545701e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 13 N_Lyso_1 ND2_Lyso_2 1 0.000000e+00 3.447163e-06 ; 0.350581 -3.447163e-06 6.831400e-02 3.135916e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1 14 CG_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 15 + N_Lyso_1 C_Lyso_2 1 0.000000e+00 1.718224e-06 ; 0.330819 -1.718224e-06 0.000000e+00 3.584380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1 15 + N_Lyso_1 O_Lyso_2 1 0.000000e+00 5.161234e-07 ; 0.299270 -5.161234e-07 0.000000e+00 2.359700e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1 16 CG_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 17 + N_Lyso_1 N_Lyso_3 1 0.000000e+00 2.764357e-07 ; 0.284097 -2.764357e-07 0.000000e+00 5.905212e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1 17 CG_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 18 + N_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.423853e-06 ; 0.340441 -2.423853e-06 0.000000e+00 7.403062e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 18 CG_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 19 + N_Lyso_1 CB_Lyso_3 1 0.000000e+00 3.737538e-06 ; 0.352952 -3.737538e-06 0.000000e+00 1.424481e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1 19 CG_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 20 + N_Lyso_1 CG1_Lyso_3 1 0.000000e+00 4.364163e-06 ; 0.357540 -4.364163e-06 0.000000e+00 1.844769e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1 20 CG_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 21 + N_Lyso_1 CG2_Lyso_3 1 0.000000e+00 2.899561e-06 ; 0.345563 -2.899561e-06 0.000000e+00 9.560470e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1 21 CG_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 22 + N_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.498228e-06 ; 0.351011 -3.498228e-06 0.000000e+00 1.048123e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1 22 CG_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 26 CG_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 27 CG_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 28 @@ -1350,7 +1356,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 44 CG_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 54 CG_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 55 - CG_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 59 CG_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 61 CG_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 62 CG_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 63 @@ -1374,7 +1379,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 87 CG_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 89 CG_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 90 - CG_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 92 CG_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 95 CG_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 96 CG_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 97 @@ -1398,7 +1402,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 115 CG_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 116 CG_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 117 - CG_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 118 CG_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 120 CG_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 121 CG_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 122 @@ -1429,8 +1432,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 148 CG_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 149 CG_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 150 - CG_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 151 - CG_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 152 CG_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 155 CG_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 156 CG_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 157 @@ -1469,7 +1470,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 191 CG_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 192 CG_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 193 - CG_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 194 CG_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 195 CG_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 196 CG_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 197 @@ -1486,7 +1486,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 213 CG_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 214 CG_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 215 - CG_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 220 CG_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 222 CG_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 237 CG_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 238 @@ -1494,11 +1493,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 240 CG_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 241 CG_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 242 - CG_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 248 CG_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 254 CG_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 255 CG_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 1 256 - CG_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 259 CG_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 260 CG_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 261 CG_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 262 @@ -1570,7 +1567,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 341 CG_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 1 342 CG_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 343 - CG_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 344 CG_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 345 CG_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 346 CG_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 347 @@ -1665,7 +1661,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 457 CG_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 458 CG_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 459 - CG_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 460 CG_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 463 CG_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 464 CG_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 465 @@ -1931,7 +1926,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 738 CG_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 739 CG_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 740 - CG_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 741 CG_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 742 CG_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 743 CG_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 744 @@ -1951,7 +1945,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 759 CG_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 760 CG_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 761 - CG_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 763 CG_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 764 CG_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 765 CG_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 766 @@ -2148,7 +2141,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 986 CG_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 987 CG_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 988 - CG_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 991 CG_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 992 CG_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 993 CG_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 994 @@ -2220,7 +2212,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1075 CG_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1076 CG_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 1 1078 - CG_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1082 CG_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1084 CG_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 1 1085 CG_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1088 @@ -2307,7 +2298,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1190 CG_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 1 1191 CG_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 1192 - CG_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1200 CG_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 1202 CG_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1203 CG_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 1 1204 @@ -2339,7 +2329,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 N_Lyso_158 1 1.970787e-03 8.763437e-06 ; 0.405514 1.108014e-01 8.950000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 1 1236 CG_BNZ_1 CA_Lyso_158 1 1.561324e-03 3.930940e-06 ; 0.368837 1.550349e-01 1.877000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1237 CG_BNZ_1 CB_Lyso_158 1 6.910207e-04 7.516247e-07 ; 0.320690 1.588258e-01 2.000000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1238 - N_Lyso_1 CB_Lyso_158 1 0.000000e+00 3.820438e-06 ; 0.353598 -3.820438e-06 8.778450e-04 2.718450e-04 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1238 CG_BNZ_1 CG_Lyso_158 1 1.520810e-03 3.676275e-06 ; 0.366344 1.572831e-01 1.949000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1239 N_Lyso_1 CG_Lyso_158 1 1.975237e-03 7.895374e-06 ; 0.398375 1.235395e-01 2.000500e-03 2.499200e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 1 1239 CG_BNZ_1 CD1_Lyso_158 1 9.832253e-04 1.401747e-06 ; 0.335482 1.724155e-01 2.511000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 1 1240 @@ -2382,7 +2371,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_BNZ_1 CA_Lyso_162 1 1.214656e-03 5.233713e-06 ; 0.403391 7.047523e-02 2.086000e-03 6.410000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 1 1276 CG_BNZ_1 CB_Lyso_162 1 8.371288e-04 1.898651e-06 ; 0.362473 9.227403e-02 2.297000e-03 4.900000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1277 CG_BNZ_1 CG_Lyso_162 1 3.361888e-04 3.425828e-07 ; 0.317222 8.247853e-02 2.984000e-03 7.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1278 - N_Lyso_1 CG_Lyso_162 1 0.000000e+00 3.920090e-06 ; 0.354357 -3.920090e-06 7.306175e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1278 CG_BNZ_1 CD_Lyso_162 1 5.522191e-04 5.331248e-07 ; 0.314379 1.429993e-01 2.740000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1279 CG_BNZ_1 CE_Lyso_162 1 3.018054e-04 1.993754e-07 ; 0.295115 1.142148e-01 2.985000e-03 4.410000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 1 1280 N_Lyso_1 CE_Lyso_162 1 8.719227e-03 5.797430e-05 ; 0.433637 3.278388e-01 5.911565e-03 1.345552e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 1 1280 @@ -2407,28 +2395,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.908810e-05 ; 0.404325 -1.908810e-05 9.999752e-01 9.999976e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 11 CD1_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 11 CA_Lyso_1 CG_Lyso_2 1 0.000000e+00 1.138796e-05 ; 0.387291 -1.138796e-05 9.971253e-01 7.089988e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 12 - CD1_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 12 CA_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.163992e-05 ; 0.387998 -1.163992e-05 5.288276e-01 3.914959e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 13 CA_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.098280e-05 ; 0.386123 -1.098280e-05 6.254509e-01 3.947207e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 2 14 - CD1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 14 CA_Lyso_1 C_Lyso_2 1 0.000000e+00 2.545496e-05 ; 0.414140 -2.545496e-05 9.999994e-01 9.999995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 15 CD1_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 15 CA_Lyso_1 O_Lyso_2 1 0.000000e+00 8.693094e-06 ; 0.378673 -8.693094e-06 9.853905e-01 6.916675e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 16 - CA_Lyso_1 N_Lyso_3 1 0.000000e+00 1.336210e-05 ; 0.392485 -1.336210e-05 1.637000e-05 4.659342e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 17 + CA_Lyso_1 N_Lyso_3 1 0.000000e+00 8.177914e-06 ; 0.376750 -8.177914e-06 1.637000e-05 4.659342e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 17 CD1_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 17 - CA_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.230979e-04 ; 0.472267 -1.230979e-04 3.855000e-06 4.427394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 18 + CA_Lyso_1 CA_Lyso_3 1 0.000000e+00 6.374303e-05 ; 0.447064 -6.374303e-05 3.855000e-06 4.427394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 18 CD1_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 18 + CA_Lyso_1 CB_Lyso_3 1 0.000000e+00 5.708607e-05 ; 0.442973 -5.708607e-05 0.000000e+00 2.103485e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 19 CD1_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 19 + CA_Lyso_1 CG1_Lyso_3 1 0.000000e+00 3.072300e-05 ; 0.420683 -3.072300e-05 0.000000e+00 1.795429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 20 CD1_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 20 + CA_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.901064e-05 ; 0.404188 -1.901064e-05 0.000000e+00 8.121500e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 21 CD1_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 21 + CA_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.780745e-05 ; 0.401991 -1.780745e-05 0.000000e+00 6.533169e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 22 CD1_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 22 + CA_Lyso_1 C_Lyso_3 1 0.000000e+00 6.402923e-06 ; 0.369146 -6.402923e-06 0.000000e+00 2.321458e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 23 + CA_Lyso_1 O_Lyso_3 1 0.000000e+00 2.757965e-06 ; 0.344125 -2.757965e-06 0.000000e+00 3.476685e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 2 24 + CA_Lyso_1 N_Lyso_4 1 0.000000e+00 8.258834e-06 ; 0.377060 -8.258834e-06 0.000000e+00 2.600977e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 25 + CA_Lyso_1 CA_Lyso_4 1 0.000000e+00 2.353305e-05 ; 0.411440 -2.353305e-05 0.000000e+00 7.362392e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 2 26 CD1_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 26 + CA_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.439128e-05 ; 0.394919 -1.439128e-05 0.000000e+00 7.139382e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 27 CD1_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 27 CD1_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 28 + CA_Lyso_1 CD1_Lyso_4 1 0.000000e+00 1.454037e-05 ; 0.395259 -1.454037e-05 0.000000e+00 3.038613e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 29 CD1_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 29 + CA_Lyso_1 CD2_Lyso_4 1 0.000000e+00 1.454037e-05 ; 0.395259 -1.454037e-05 0.000000e+00 3.038613e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 30 CD1_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 30 + CA_Lyso_1 CE1_Lyso_4 1 0.000000e+00 5.729596e-06 ; 0.365744 -5.729596e-06 0.000000e+00 6.833797e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 31 CD1_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 31 + CA_Lyso_1 CE2_Lyso_4 1 0.000000e+00 5.729596e-06 ; 0.365744 -5.729596e-06 0.000000e+00 6.833797e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 32 CD1_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 32 + CA_Lyso_1 CZ_Lyso_4 1 0.000000e+00 1.028265e-05 ; 0.384010 -1.028265e-05 0.000000e+00 6.866810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 33 CD1_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 33 CD1_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 34 CD1_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 35 @@ -2445,15 +2445,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 OE1_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 41 CA_Lyso_1 OE2_Lyso_5 1 4.409291e-04 1.723772e-07 ; 0.270407 2.819666e-01 3.273532e-01 8.618575e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 2 42 CD1_BNZ_1 OE2_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 42 - CA_Lyso_1 C_Lyso_5 1 0.000000e+00 1.338812e-05 ; 0.392548 -1.338812e-05 1.217382e-03 2.433250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 2 43 CD1_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 43 CD1_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 44 - CA_Lyso_1 N_Lyso_6 1 0.000000e+00 9.509088e-06 ; 0.381515 -9.509088e-06 2.711150e-04 7.340000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 2 45 - CA_Lyso_1 CB_Lyso_6 1 0.000000e+00 3.566032e-05 ; 0.425940 -3.566032e-05 6.532400e-04 1.838450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 47 - CA_Lyso_1 CG_Lyso_6 1 0.000000e+00 4.390881e-05 ; 0.433390 -4.390881e-05 1.197775e-04 4.183275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 2 48 + CA_Lyso_1 CE_Lyso_6 1 0.000000e+00 2.403478e-05 ; 0.412164 -2.403478e-05 0.000000e+00 1.563740e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 2 50 CD1_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 54 CD1_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 55 - CD1_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 59 CD1_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 61 CD1_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 62 CD1_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 63 @@ -2477,7 +2473,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 87 CD1_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 89 CD1_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 90 - CD1_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 92 CD1_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 95 CD1_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 96 CD1_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 97 @@ -2501,7 +2496,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 115 CD1_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 116 CD1_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 117 - CD1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 118 CD1_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 120 CD1_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 121 CD1_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 122 @@ -2532,8 +2526,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 148 CD1_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 149 CD1_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 150 - CD1_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 151 - CD1_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 152 CD1_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 155 CD1_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 156 CD1_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 157 @@ -2572,7 +2564,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 191 CD1_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 192 CD1_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 193 - CD1_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 194 CD1_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 195 CD1_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 196 CD1_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 197 @@ -2589,7 +2580,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 213 CD1_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 214 CD1_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 215 - CD1_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 220 CD1_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 222 CD1_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 237 CD1_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 238 @@ -2597,11 +2587,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 240 CD1_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 241 CD1_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 242 - CD1_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 248 CD1_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 254 CD1_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 255 CD1_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 2 256 - CD1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 259 CD1_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 260 CD1_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 261 CD1_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 262 @@ -2673,7 +2661,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 341 CD1_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 342 CD1_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 343 - CD1_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 344 CD1_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 345 CD1_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 346 CD1_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 347 @@ -2768,7 +2755,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 457 CD1_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 458 CD1_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 459 - CD1_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 460 CD1_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 463 CD1_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 464 CD1_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 465 @@ -3034,7 +3020,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 738 CD1_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 739 CD1_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 740 - CD1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 741 CD1_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 742 CD1_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 743 CD1_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 744 @@ -3054,7 +3039,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 759 CD1_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 760 CD1_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 761 - CD1_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 763 CD1_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 764 CD1_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 765 CD1_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 766 @@ -3251,7 +3235,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 986 CD1_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 987 CD1_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 988 - CD1_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 991 CD1_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 992 CD1_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 993 CD1_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 994 @@ -3323,7 +3306,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1075 CD1_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1076 CD1_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 2 1078 - CD1_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1082 CD1_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1084 CD1_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 1085 CD1_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 1088 @@ -3410,7 +3392,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 1190 CD1_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 2 1191 CD1_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 1192 - CD1_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1200 CD1_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 1202 CD1_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 2 1203 CD1_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 2 1204 @@ -3485,7 +3466,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE1_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1269 CD1_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1270 CD1_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1273 - CA_Lyso_1 O_Lyso_161 1 0.000000e+00 4.194015e-06 ; 0.356357 -4.194015e-06 1.072060e-03 3.718700e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 2 1274 CD1_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 2 1274 CD1_BNZ_1 N_Lyso_162 1 6.476389e-04 9.857948e-07 ; 0.339163 1.063701e-01 8.310000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 2 1275 CA_Lyso_1 CA_Lyso_162 1 2.198426e-02 5.773926e-04 ; 0.545205 2.092631e-01 2.945907e-03 7.499775e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 2 1276 @@ -3500,11 +3480,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_BNZ_1 CE_Lyso_162 1 3.018054e-04 1.993754e-07 ; 0.295115 1.142148e-01 2.985000e-03 4.410000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 2 1280 CA_Lyso_1 NZ_Lyso_162 1 1.720108e-02 1.406691e-04 ; 0.448856 5.258388e-01 3.099925e-02 2.886195e-03 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 2 1281 CD1_BNZ_1 NZ_Lyso_162 1 8.029724e-04 1.867675e-06 ; 0.363999 8.630578e-02 2.244000e-03 5.290000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 2 1281 - CA_Lyso_1 C_Lyso_162 1 0.000000e+00 1.441517e-05 ; 0.394974 -1.441517e-05 5.645550e-04 5.001950e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 2 1282 CD1_BNZ_1 C_Lyso_162 1 0.000000e+00 8.238593e-07 ; 0.311163 -8.238593e-07 4.970000e-04 1.250000e-03 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 2 1282 - CA_Lyso_1 O1_Lyso_162 1 0.000000e+00 3.509377e-06 ; 0.351104 -3.509377e-06 8.514850e-04 5.346300e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 2 1283 CD1_BNZ_1 O1_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 1283 - CA_Lyso_1 O2_Lyso_162 1 0.000000e+00 3.509377e-06 ; 0.351104 -3.509377e-06 8.514850e-04 5.346300e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 2 1284 CD1_BNZ_1 O2_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 2 1284 CB_Lyso_1 CD2_BNZ_1 1 7.808489e-04 1.319350e-06 ; 0.345116 1.155351e-01 1.730000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 3 CB_Lyso_1 CE1_BNZ_1 1 7.808489e-04 1.319350e-06 ; 0.345116 1.155351e-01 1.730000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 4 @@ -3519,28 +3496,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_2 1 9.112337e-04 1.739077e-06 ; 0.352194 1.193660e-01 1.033000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 10 CB_Lyso_1 CB_Lyso_2 1 0.000000e+00 2.894770e-05 ; 0.418602 -2.894770e-05 6.173855e-01 5.765091e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 11 CD2_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 11 - CB_Lyso_1 CG_Lyso_2 1 0.000000e+00 7.584846e-06 ; 0.374394 -7.584846e-06 6.706750e-05 6.242222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 12 - CD2_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 12 + CB_Lyso_1 CG_Lyso_2 1 0.000000e+00 4.615301e-06 ; 0.359211 -4.615301e-06 6.706750e-05 6.242222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 12 + CB_Lyso_1 OD1_Lyso_2 1 0.000000e+00 2.651255e-06 ; 0.342995 -2.651255e-06 0.000000e+00 3.386493e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 13 CB_Lyso_1 ND2_Lyso_2 1 0.000000e+00 6.640247e-06 ; 0.370267 -6.640247e-06 3.545652e-03 3.973772e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 3 14 - CD2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 3 14 CB_Lyso_1 C_Lyso_2 1 0.000000e+00 4.521515e-05 ; 0.434451 -4.521515e-05 1.579429e-01 6.886948e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 15 CD2_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 15 CB_Lyso_1 O_Lyso_2 1 0.000000e+00 2.008998e-05 ; 0.406052 -2.008998e-05 2.292716e-02 3.060185e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 16 + CB_Lyso_1 N_Lyso_3 1 0.000000e+00 3.171532e-06 ; 0.348155 -3.171532e-06 0.000000e+00 1.142319e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 17 CD2_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 17 + CB_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.677459e-05 ; 0.415888 -2.677459e-05 0.000000e+00 1.542277e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 18 CD2_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 18 + CB_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.732084e-05 ; 0.416589 -2.732084e-05 0.000000e+00 1.136937e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 19 CD2_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 19 + CB_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.805423e-05 ; 0.402453 -1.805423e-05 0.000000e+00 1.100667e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 20 CD2_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 20 + CB_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.329515e-05 ; 0.392321 -1.329515e-05 0.000000e+00 5.532781e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 21 CD2_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 21 + CB_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.075801e-05 ; 0.385459 -1.075801e-05 0.000000e+00 6.009422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 22 CD2_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 22 + CB_Lyso_1 C_Lyso_3 1 0.000000e+00 3.751836e-06 ; 0.353064 -3.751836e-06 0.000000e+00 2.768275e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 23 + CB_Lyso_1 O_Lyso_3 1 0.000000e+00 2.949168e-06 ; 0.346052 -2.949168e-06 0.000000e+00 4.264424e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 24 + CB_Lyso_1 N_Lyso_4 1 0.000000e+00 3.942055e-06 ; 0.354522 -3.942055e-06 0.000000e+00 2.313180e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 25 + CB_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.535931e-05 ; 0.397067 -1.535931e-05 0.000000e+00 1.137863e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 3 26 CD2_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 26 + CB_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.485156e-05 ; 0.395957 -1.485156e-05 0.000000e+00 8.419185e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 3 27 CD2_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 27 + CB_Lyso_1 CG_Lyso_4 1 0.000000e+00 6.895870e-06 ; 0.371435 -6.895870e-06 0.000000e+00 2.574530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 28 CD2_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 28 + CB_Lyso_1 CD1_Lyso_4 1 0.000000e+00 7.409740e-06 ; 0.373666 -7.409740e-06 0.000000e+00 4.377402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 29 CD2_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 29 + CB_Lyso_1 CD2_Lyso_4 1 0.000000e+00 7.409740e-06 ; 0.373666 -7.409740e-06 0.000000e+00 4.377402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 30 CD2_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 30 + CB_Lyso_1 CE1_Lyso_4 1 0.000000e+00 5.121796e-06 ; 0.362342 -5.121796e-06 0.000000e+00 8.008432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 31 CD2_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 31 + CB_Lyso_1 CE2_Lyso_4 1 0.000000e+00 5.121796e-06 ; 0.362342 -5.121796e-06 0.000000e+00 8.008432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 32 CD2_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 32 + CB_Lyso_1 CZ_Lyso_4 1 0.000000e+00 5.262464e-06 ; 0.363161 -5.262464e-06 0.000000e+00 9.089677e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 3 33 CD2_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 33 CD2_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 34 + CB_Lyso_1 O_Lyso_4 1 0.000000e+00 2.056651e-06 ; 0.335812 -2.056651e-06 0.000000e+00 1.645957e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 3 35 CD2_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 35 CD2_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 36 CD2_BNZ_1 CA_Lyso_5 1 3.216564e-03 1.245285e-05 ; 0.396259 2.077091e-01 4.534000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 37 @@ -3556,10 +3550,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 OE2_Lyso_5 1 3.892558e-04 2.683406e-07 ; 0.297218 1.411640e-01 1.488000e-03 0.000000e+00 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 3 42 CD2_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 43 CD2_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 44 - CB_Lyso_1 N_Lyso_6 1 0.000000e+00 5.102324e-06 ; 0.362227 -5.102324e-06 1.138250e-04 3.454000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 3 45 + CB_Lyso_1 CE_Lyso_6 1 0.000000e+00 1.185159e-05 ; 0.388581 -1.185159e-05 0.000000e+00 1.739657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 3 50 CD2_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 54 CD2_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 55 - CD2_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 59 CD2_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 61 CD2_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 62 CD2_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 63 @@ -3583,7 +3576,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 87 CD2_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 89 CD2_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 90 - CD2_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 92 CD2_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 95 CD2_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 96 CD2_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 97 @@ -3607,7 +3599,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 115 CD2_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 116 CD2_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 117 - CD2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 118 CD2_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 120 CD2_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 121 CD2_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 122 @@ -3638,8 +3629,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 148 CD2_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 149 CD2_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 150 - CD2_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 151 - CD2_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 152 CD2_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 155 CD2_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 156 CD2_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 157 @@ -3678,7 +3667,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 191 CD2_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 192 CD2_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 193 - CD2_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 194 CD2_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 195 CD2_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 196 CD2_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 197 @@ -3695,7 +3683,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 213 CD2_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 214 CD2_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 215 - CD2_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 220 CD2_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 222 CD2_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 237 CD2_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 238 @@ -3703,11 +3690,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 240 CD2_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 241 CD2_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 242 - CD2_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 248 CD2_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 254 CD2_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 255 CD2_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 3 256 - CD2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 259 CD2_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 260 CD2_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 261 CD2_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 262 @@ -3779,7 +3764,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 341 CD2_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 3 342 CD2_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 343 - CD2_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 344 CD2_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 345 CD2_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 346 CD2_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 347 @@ -3874,7 +3858,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 457 CD2_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 458 CD2_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 459 - CD2_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 460 CD2_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 463 CD2_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 464 CD2_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 465 @@ -4140,7 +4123,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 738 CD2_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 739 CD2_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 740 - CD2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 741 CD2_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 742 CD2_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 743 CD2_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 744 @@ -4160,7 +4142,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 759 CD2_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 760 CD2_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 761 - CD2_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 763 CD2_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 764 CD2_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 765 CD2_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 766 @@ -4357,7 +4338,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 986 CD2_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 987 CD2_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 988 - CD2_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 991 CD2_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 992 CD2_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 993 CD2_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 994 @@ -4429,7 +4409,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1075 CD2_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1076 CD2_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 3 1078 - CD2_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1082 CD2_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1084 CD2_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 3 1085 CD2_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 3 1088 @@ -4516,7 +4495,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 1190 CD2_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 3 1191 CD2_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 1192 - CD2_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1200 CD2_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 3 1202 CD2_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 3 1203 CD2_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 3 1204 @@ -4594,9 +4572,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_BNZ_1 CD1_Lyso_161 1 1.103540e-03 4.017103e-06 ; 0.392212 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1267 CB_Lyso_1 CD2_Lyso_161 1 1.444933e-02 1.206926e-04 ; 0.450442 4.324686e-01 8.069820e-03 9.809050e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1268 CD2_BNZ_1 CD2_Lyso_161 1 1.103540e-03 4.017103e-06 ; 0.392212 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1268 - CB_Lyso_1 CE1_Lyso_161 1 0.000000e+00 6.508169e-06 ; 0.369648 -6.508169e-06 9.506500e-04 2.500950e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1269 CD2_BNZ_1 CE1_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1269 - CB_Lyso_1 CE2_Lyso_161 1 0.000000e+00 6.508169e-06 ; 0.369648 -6.508169e-06 9.506500e-04 2.500950e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1270 CD2_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1270 CB_Lyso_1 C_Lyso_161 1 1.578586e-02 1.198074e-04 ; 0.443305 5.199872e-01 1.198019e-02 9.888925e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 3 1273 CD2_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 3 1273 @@ -4635,27 +4611,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_1 CA_Lyso_2 1 0.000000e+00 9.155796e-06 ; 0.380313 -9.155796e-06 9.999358e-01 7.621049e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 10 CE1_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 11 CG_Lyso_1 CB_Lyso_2 1 0.000000e+00 5.009188e-05 ; 0.438175 -5.009188e-05 2.396238e-01 7.708530e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 11 - CE1_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 12 - CE1_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 4 14 - CG_Lyso_1 ND2_Lyso_2 1 0.000000e+00 9.748237e-06 ; 0.382305 -9.748237e-06 9.297000e-05 1.347271e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 4 14 + CG_Lyso_1 CG_Lyso_2 1 0.000000e+00 4.573019e-06 ; 0.358936 -4.573019e-06 0.000000e+00 1.573674e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 12 + CG_Lyso_1 OD1_Lyso_2 1 0.000000e+00 6.833014e-06 ; 0.371151 -6.833014e-06 0.000000e+00 1.108905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 13 + CG_Lyso_1 ND2_Lyso_2 1 0.000000e+00 7.096093e-06 ; 0.372322 -7.096093e-06 9.297000e-05 1.347271e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 4 14 CE1_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 15 CG_Lyso_1 C_Lyso_2 1 2.445470e-03 1.666355e-05 ; 0.435412 8.972160e-02 8.479795e-01 1.508636e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 15 CG_Lyso_1 O_Lyso_2 1 1.300207e-03 4.066776e-06 ; 0.382419 1.039237e-01 7.697106e-01 1.041934e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 16 CE1_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 17 + CG_Lyso_1 N_Lyso_3 1 0.000000e+00 2.487260e-06 ; 0.341175 -2.487260e-06 0.000000e+00 2.670270e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 4 17 CE1_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 18 - CG_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.460548e-05 ; 0.412971 -2.460548e-05 9.739025e-04 6.345529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 18 + CG_Lyso_1 CA_Lyso_3 1 0.000000e+00 2.270078e-05 ; 0.410207 -2.270078e-05 9.739025e-04 6.345529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 18 CE1_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 19 + CG_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.386741e-05 ; 0.411924 -2.386741e-05 0.000000e+00 4.951217e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 19 CE1_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 20 + CG_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.581341e-05 ; 0.398033 -1.581341e-05 0.000000e+00 5.325356e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 20 CE1_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 21 + CG_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.102016e-05 ; 0.386233 -1.102016e-05 0.000000e+00 3.002977e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 4 21 CE1_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 22 + CG_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.066732e-05 ; 0.385187 -1.066732e-05 0.000000e+00 3.365287e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 4 22 + CG_Lyso_1 C_Lyso_3 1 0.000000e+00 2.692298e-06 ; 0.343434 -2.692298e-06 0.000000e+00 6.947952e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 23 + CG_Lyso_1 O_Lyso_3 1 0.000000e+00 3.302020e-06 ; 0.349327 -3.302020e-06 0.000000e+00 1.453510e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 24 CE1_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 26 + CG_Lyso_1 CA_Lyso_4 1 0.000000e+00 3.744995e-05 ; 0.427682 -3.744995e-05 0.000000e+00 4.592230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 26 CE1_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 27 + CG_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.806429e-05 ; 0.402471 -1.806429e-05 0.000000e+00 4.383347e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 27 CE1_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 28 CE1_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 29 + CG_Lyso_1 CD1_Lyso_4 1 0.000000e+00 7.048375e-06 ; 0.372112 -7.048375e-06 0.000000e+00 3.013772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 29 CE1_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 30 + CG_Lyso_1 CD2_Lyso_4 1 0.000000e+00 7.048375e-06 ; 0.372112 -7.048375e-06 0.000000e+00 3.013772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 30 CE1_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 31 + CG_Lyso_1 CE1_Lyso_4 1 0.000000e+00 4.299672e-06 ; 0.357097 -4.299672e-06 0.000000e+00 6.267715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 31 CE1_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 32 + CG_Lyso_1 CE2_Lyso_4 1 0.000000e+00 4.299672e-06 ; 0.357097 -4.299672e-06 0.000000e+00 6.267715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 32 CE1_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 33 + CG_Lyso_1 CZ_Lyso_4 1 0.000000e+00 4.355613e-06 ; 0.357482 -4.355613e-06 0.000000e+00 7.318315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 33 CE1_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 34 CE1_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 35 CE1_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 36 @@ -4674,15 +4664,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 C_Lyso_5 1 1.333079e-03 5.871334e-06 ; 0.404868 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 43 CG_Lyso_1 C_Lyso_5 1 4.850056e-03 3.858424e-05 ; 0.446797 1.524136e-01 2.706109e-02 2.491250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 4 43 CE1_BNZ_1 O_Lyso_5 1 1.076669e-03 2.730034e-06 ; 0.369273 1.061540e-01 8.280000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 44 - CG_Lyso_1 O_Lyso_5 1 0.000000e+00 2.773198e-06 ; 0.344283 -2.773198e-06 1.232425e-04 1.112200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 4 44 CG_Lyso_1 N_Lyso_6 1 4.513047e-03 2.332117e-05 ; 0.415796 2.183380e-01 9.622189e-02 2.582750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 4 45 CG_Lyso_1 CA_Lyso_6 1 1.693068e-02 2.365485e-04 ; 0.490766 3.029483e-01 4.901854e-01 2.083600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 4 46 CG_Lyso_1 CB_Lyso_6 1 9.992997e-03 9.060334e-05 ; 0.456641 2.755417e-01 2.892836e-01 3.651125e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 47 CG_Lyso_1 CG_Lyso_6 1 9.396894e-03 1.130284e-04 ; 0.478667 1.953085e-01 6.177564e-02 5.733475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 4 48 - CG_Lyso_1 SD_Lyso_6 1 0.000000e+00 7.486384e-06 ; 0.373987 -7.486384e-06 5.247125e-04 7.368325e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 4 49 CE1_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 54 CE1_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 55 - CE1_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 59 CE1_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 61 CE1_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 62 CE1_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 63 @@ -4707,7 +4694,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 87 CE1_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 89 CE1_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 90 - CE1_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 92 CE1_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 95 CE1_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 96 CE1_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 97 @@ -4731,7 +4717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 115 CE1_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 116 CE1_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 117 - CE1_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 118 CE1_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 120 CE1_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 121 CE1_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 122 @@ -4762,8 +4747,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 148 CE1_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 149 CE1_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 150 - CE1_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 151 - CE1_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 152 CE1_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 155 CE1_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 156 CE1_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 157 @@ -4802,7 +4785,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 191 CE1_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 192 CE1_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 193 - CE1_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 194 CE1_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 195 CE1_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 196 CE1_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 197 @@ -4819,7 +4801,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 213 CE1_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 214 CE1_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 215 - CE1_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 220 CE1_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 222 CE1_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 237 CE1_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 238 @@ -4827,11 +4808,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 240 CE1_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 241 CE1_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 242 - CE1_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 248 CE1_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 254 CE1_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 255 CE1_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 4 256 - CE1_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 259 CE1_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 260 CE1_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 261 CE1_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 262 @@ -4903,7 +4882,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 341 CE1_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 4 342 CE1_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 343 - CE1_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 344 CE1_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 345 CE1_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 346 CE1_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 347 @@ -4998,7 +4976,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 457 CE1_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 458 CE1_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 459 - CE1_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 460 CE1_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 463 CE1_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 464 CE1_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 465 @@ -5264,7 +5241,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 738 CE1_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 739 CE1_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 740 - CE1_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 741 CE1_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 742 CE1_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 743 CE1_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 744 @@ -5284,7 +5260,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 759 CE1_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 760 CE1_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 761 - CE1_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 763 CE1_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 764 CE1_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 765 CE1_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 766 @@ -5481,7 +5456,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 986 CE1_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 987 CE1_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 988 - CE1_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 991 CE1_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 992 CE1_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 993 CE1_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 994 @@ -5553,7 +5527,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1075 CE1_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1076 CE1_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 4 1078 - CE1_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1082 CE1_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1084 CE1_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 1085 CE1_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 1088 @@ -5640,7 +5613,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1190 CE1_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 4 1191 CE1_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 1192 - CE1_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1200 CE1_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 1202 CE1_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1203 CE1_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 4 1204 @@ -5697,7 +5669,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_1 O_Lyso_158 1 1.013013e-02 3.671163e-05 ; 0.391921 6.988220e-01 2.686023e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 4 1249 CE1_BNZ_1 N_Lyso_159 1 4.042737e-04 2.891173e-07 ; 0.299043 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 4 1250 CE1_BNZ_1 CA_Lyso_159 1 3.562383e-04 3.844298e-07 ; 0.320267 8.252855e-02 1.991000e-03 5.000000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 4 1251 - CG_Lyso_1 CA_Lyso_159 1 0.000000e+00 3.815221e-05 ; 0.428345 -3.815221e-05 2.971175e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 4 1251 CE1_BNZ_1 CB_Lyso_159 1 1.399552e-03 2.679347e-06 ; 0.352376 1.827633e-01 2.986000e-03 3.700000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 4 1252 CE1_BNZ_1 CG_Lyso_159 1 9.425784e-04 2.081754e-06 ; 0.360871 1.066954e-01 1.492000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1253 CE1_BNZ_1 OD1_Lyso_159 1 3.992661e-04 4.738939e-07 ; 0.325389 8.409765e-02 1.022000e-03 2.500000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 4 1254 @@ -5724,7 +5695,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1270 CG_Lyso_1 CE2_Lyso_161 1 1.510728e-02 7.855289e-05 ; 0.416226 7.263575e-01 3.041581e-02 2.501175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1270 CG_Lyso_1 CZ_Lyso_161 1 1.520469e-02 1.075853e-04 ; 0.438156 5.372077e-01 1.294877e-02 2.500975e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1271 - CG_Lyso_1 OH_Lyso_161 1 0.000000e+00 4.417188e-06 ; 0.357900 -4.417188e-06 2.151500e-05 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 4 1272 CE1_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 4 1273 CG_Lyso_1 C_Lyso_161 1 1.971091e-02 9.697792e-05 ; 0.412409 1.001568e+00 1.053686e-01 5.650850e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 4 1273 CE1_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 4 1274 @@ -5761,29 +5731,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_1 CA_Lyso_2 1 3.409308e-03 1.868046e-05 ; 0.419875 1.555553e-01 9.871476e-01 4.947787e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 10 CE2_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 11 SD_Lyso_1 CB_Lyso_2 1 0.000000e+00 1.728273e-05 ; 0.400991 -1.728273e-05 7.473095e-03 6.365302e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 11 - CE2_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 12 SD_Lyso_1 CG_Lyso_2 1 0.000000e+00 2.678137e-06 ; 0.343283 -2.678137e-06 2.363600e-03 2.467940e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 12 - SD_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.050990e-06 ; 0.317541 -1.050990e-06 7.083950e-04 3.435152e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 13 - CE2_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 14 + SD_Lyso_1 OD1_Lyso_2 1 0.000000e+00 9.591062e-07 ; 0.315129 -9.591062e-07 7.083950e-04 3.435152e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 13 SD_Lyso_1 ND2_Lyso_2 1 0.000000e+00 2.715019e-06 ; 0.343675 -2.715019e-06 3.519132e-03 4.035832e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 5 14 CE2_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 15 SD_Lyso_1 C_Lyso_2 1 4.222746e-03 1.988250e-05 ; 0.409398 2.242121e-01 6.214305e-01 8.311092e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 15 SD_Lyso_1 O_Lyso_2 1 1.140995e-03 1.529674e-06 ; 0.332062 2.127691e-01 8.939194e-01 1.490022e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 16 CE2_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 17 + SD_Lyso_1 N_Lyso_3 1 0.000000e+00 1.624180e-06 ; 0.329271 -1.624180e-06 0.000000e+00 2.022670e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 5 17 CE2_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 18 - SD_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.034588e-05 ; 0.384206 -1.034588e-05 1.206225e-04 7.705827e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 18 + SD_Lyso_1 CA_Lyso_3 1 0.000000e+00 5.279682e-06 ; 0.363260 -5.279682e-06 1.206225e-04 7.705827e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 18 CE2_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 19 + SD_Lyso_1 CB_Lyso_3 1 0.000000e+00 7.730225e-06 ; 0.374987 -7.730225e-06 0.000000e+00 1.335933e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 19 CE2_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 20 + SD_Lyso_1 CG1_Lyso_3 1 0.000000e+00 5.535681e-06 ; 0.364696 -5.535681e-06 0.000000e+00 1.933989e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 20 CE2_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 21 + SD_Lyso_1 CG2_Lyso_3 1 0.000000e+00 3.579494e-06 ; 0.351683 -3.579494e-06 0.000000e+00 1.207067e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 21 CE2_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 22 + SD_Lyso_1 CD_Lyso_3 1 0.000000e+00 4.128521e-06 ; 0.355890 -4.128521e-06 0.000000e+00 1.801173e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 22 + SD_Lyso_1 C_Lyso_3 1 0.000000e+00 2.744801e-06 ; 0.343987 -2.744801e-06 0.000000e+00 1.772492e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 23 + SD_Lyso_1 O_Lyso_3 1 0.000000e+00 9.453751e-07 ; 0.314751 -9.453751e-07 0.000000e+00 6.079090e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 5 24 CE2_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 26 + SD_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.475957e-05 ; 0.395752 -1.475957e-05 0.000000e+00 2.854422e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 26 CE2_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 27 + SD_Lyso_1 CB_Lyso_4 1 0.000000e+00 6.960206e-06 ; 0.371722 -6.960206e-06 0.000000e+00 2.327010e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 27 CE2_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 28 CE2_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 29 + SD_Lyso_1 CD1_Lyso_4 1 0.000000e+00 2.857518e-06 ; 0.345143 -2.857518e-06 0.000000e+00 2.338625e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 29 CE2_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 30 + SD_Lyso_1 CD2_Lyso_4 1 0.000000e+00 2.857518e-06 ; 0.345143 -2.857518e-06 0.000000e+00 2.338625e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 30 CE2_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 31 + SD_Lyso_1 CE1_Lyso_4 1 0.000000e+00 3.191917e-06 ; 0.348341 -3.191917e-06 0.000000e+00 5.322112e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 31 CE2_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 32 + SD_Lyso_1 CE2_Lyso_4 1 0.000000e+00 3.191917e-06 ; 0.348341 -3.191917e-06 0.000000e+00 5.322112e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 32 CE2_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 33 + SD_Lyso_1 CZ_Lyso_4 1 0.000000e+00 2.070773e-06 ; 0.336004 -2.070773e-06 0.000000e+00 6.616980e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 33 CE2_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 34 CE2_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 35 CE2_BNZ_1 N_Lyso_5 1 1.312994e-03 2.509104e-06 ; 0.352270 1.717698e-01 2.484000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 36 @@ -5807,12 +5789,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_1 CA_Lyso_6 1 4.887806e-03 1.776664e-05 ; 0.392117 3.361728e-01 9.290018e-01 4.068950e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 5 46 SD_Lyso_1 CB_Lyso_6 1 4.992692e-03 2.019863e-05 ; 0.399176 3.085231e-01 5.456933e-01 6.297450e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 47 SD_Lyso_1 CG_Lyso_6 1 3.290492e-03 1.230142e-05 ; 0.393957 2.200426e-01 9.943035e-02 6.240925e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 5 48 - SD_Lyso_1 SD_Lyso_6 1 0.000000e+00 3.114891e-06 ; 0.347632 -3.114891e-06 5.635800e-04 8.851500e-04 0.005541 0.001441 2.724050e-06 0.498466 True md_ensemble 5 49 - SD_Lyso_1 CE_Lyso_6 1 0.000000e+00 5.241832e-06 ; 0.363042 -5.241832e-06 1.113085e-03 1.919292e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 50 - SD_Lyso_1 C_Lyso_6 1 0.000000e+00 3.105594e-06 ; 0.347546 -3.105594e-06 4.823525e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 5 51 + SD_Lyso_1 CE_Lyso_6 1 0.000000e+00 5.050922e-06 ; 0.361921 -5.050922e-06 1.113085e-03 1.919292e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 5 50 CE2_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 54 CE2_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 55 - CE2_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 59 CE2_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 61 CE2_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 62 CE2_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 63 @@ -5838,7 +5817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 87 CE2_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 89 CE2_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 90 - CE2_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 92 CE2_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 95 CE2_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 96 CE2_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 97 @@ -5862,7 +5840,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 115 CE2_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 116 CE2_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 117 - CE2_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 118 CE2_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 120 CE2_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 121 CE2_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 122 @@ -5893,8 +5870,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 148 CE2_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 149 CE2_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 150 - CE2_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 151 - CE2_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 152 CE2_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 155 CE2_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 156 CE2_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 157 @@ -5933,7 +5908,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 191 CE2_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 192 CE2_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 193 - CE2_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 194 CE2_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 195 CE2_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 196 CE2_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 197 @@ -5950,7 +5924,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 213 CE2_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 214 CE2_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 215 - CE2_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 220 CE2_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 222 CE2_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 237 CE2_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 238 @@ -5958,11 +5931,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 240 CE2_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 241 CE2_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 242 - CE2_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 248 CE2_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 254 CE2_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 255 CE2_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 5 256 - CE2_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 259 CE2_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 260 CE2_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 261 CE2_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 262 @@ -6034,7 +6005,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 341 CE2_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 342 CE2_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 343 - CE2_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 344 CE2_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 345 CE2_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 346 CE2_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 347 @@ -6129,7 +6099,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 457 CE2_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 458 CE2_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 459 - CE2_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 460 CE2_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 463 CE2_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 464 CE2_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 465 @@ -6384,6 +6353,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 N_Lyso_93 1 6.766710e-04 6.421677e-07 ; 0.313481 1.782571e-01 2.769000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 724 CE2_BNZ_1 CA_Lyso_93 1 3.125596e-03 8.532761e-06 ; 0.373846 2.862306e-01 5.752100e-02 4.770000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 725 CE2_BNZ_1 CB_Lyso_93 1 1.160357e-03 1.336994e-06 ; 0.323785 2.517643e-01 2.261700e-02 3.340000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 726 + SD_Lyso_1 CB_Lyso_93 1 0.000000e+00 3.063837e-06 ; 0.347154 -3.063837e-06 0.000000e+00 2.080292e-03 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 5 726 CE2_BNZ_1 C_Lyso_93 1 3.341033e-03 8.820839e-06 ; 0.371768 3.163674e-01 2.796300e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 727 CE2_BNZ_1 O_Lyso_93 1 1.082759e-03 8.457561e-07 ; 0.303472 3.465442e-01 4.634600e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 728 CE2_BNZ_1 N_Lyso_94 1 6.784048e-04 9.818306e-07 ; 0.336324 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 729 @@ -6395,7 +6365,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 738 CE2_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 739 CE2_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 740 - CE2_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 741 CE2_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 742 CE2_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 743 CE2_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 744 @@ -6415,7 +6384,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 759 CE2_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 760 CE2_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 761 - CE2_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 763 CE2_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 764 CE2_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 765 CE2_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 766 @@ -6612,7 +6580,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 986 CE2_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 987 CE2_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 988 - CE2_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 991 CE2_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 992 CE2_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 993 CE2_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 994 @@ -6684,7 +6651,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1075 CE2_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1076 CE2_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 5 1078 - CE2_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1082 CE2_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1084 CE2_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1085 CE2_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 1088 @@ -6771,7 +6737,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1190 CE2_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 5 1191 CE2_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 1192 - CE2_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1200 CE2_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 1202 CE2_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1203 CE2_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 5 1204 @@ -6823,9 +6788,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CH2_Lyso_158 1 6.141343e-04 8.130152e-07 ; 0.331364 1.159760e-01 9.760000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1247 SD_Lyso_1 CH2_Lyso_158 1 1.553038e-02 7.996892e-05 ; 0.415550 7.540202e-01 1.539783e-01 5.117205e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1247 CE2_BNZ_1 C_Lyso_158 1 4.398371e-04 3.421243e-07 ; 0.303260 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1248 - SD_Lyso_1 C_Lyso_158 1 0.000000e+00 3.424551e-06 ; 0.350389 -3.424551e-06 1.638250e-04 0.000000e+00 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1248 CE2_BNZ_1 O_Lyso_158 1 2.977507e-04 1.875143e-07 ; 0.292772 1.181983e-01 1.013000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1249 - SD_Lyso_1 O_Lyso_158 1 0.000000e+00 9.194226e-07 ; 0.314022 -9.194226e-07 6.400325e-04 0.000000e+00 0.001571 0.001145 8.466732e-07 0.452214 True md_ensemble 5 1249 CE2_BNZ_1 N_Lyso_159 1 4.042737e-04 2.891173e-07 ; 0.299043 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 5 1250 CE2_BNZ_1 CA_Lyso_159 1 3.562383e-04 3.844298e-07 ; 0.320267 8.252855e-02 1.991000e-03 5.000000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 5 1251 CE2_BNZ_1 CB_Lyso_159 1 1.399552e-03 2.679347e-06 ; 0.352376 1.827633e-01 2.986000e-03 3.700000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 5 1252 @@ -6854,7 +6817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 CE2_Lyso_161 1 1.330617e-03 5.849666e-06 ; 0.404743 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1270 SD_Lyso_1 CE2_Lyso_161 1 3.976793e-03 7.207323e-06 ; 0.349173 5.485699e-01 1.363034e-02 5.978700e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1270 SD_Lyso_1 CZ_Lyso_161 1 9.730265e-03 4.145413e-05 ; 0.402631 5.709808e-01 1.508163e-02 2.492700e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1271 - SD_Lyso_1 OH_Lyso_161 1 0.000000e+00 1.179293e-06 ; 0.320604 -1.179293e-06 1.080292e-03 0.000000e+00 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 5 1272 CE2_BNZ_1 C_Lyso_161 1 7.634529e-04 1.030777e-06 ; 0.332453 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1273 SD_Lyso_1 C_Lyso_161 1 1.458391e-02 6.854278e-05 ; 0.409274 7.757585e-01 5.790450e-02 1.744467e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1273 CE2_BNZ_1 O_Lyso_161 1 5.612299e-04 5.570341e-07 ; 0.315833 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 5 1274 @@ -6874,11 +6836,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_BNZ_1 NZ_Lyso_162 1 8.029724e-04 1.867675e-06 ; 0.363999 8.630578e-02 2.244000e-03 5.290000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 5 1281 SD_Lyso_1 NZ_Lyso_162 1 2.064116e-03 1.781785e-06 ; 0.308570 5.977956e-01 1.258764e-01 8.468980e-03 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 5 1281 CE2_BNZ_1 C_Lyso_162 1 0.000000e+00 8.238593e-07 ; 0.311163 -8.238593e-07 4.970000e-04 1.250000e-03 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 5 1282 - SD_Lyso_1 C_Lyso_162 1 0.000000e+00 4.016830e-07 ; 0.293083 -4.016830e-07 1.037530e-03 2.362567e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1282 + SD_Lyso_1 C_Lyso_162 1 0.000000e+00 3.628649e-07 ; 0.290611 -3.628649e-07 1.037530e-03 2.362567e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 5 1282 CE2_BNZ_1 O1_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 5 1283 - SD_Lyso_1 O1_Lyso_162 1 0.000000e+00 1.740773e-07 ; 0.273356 -1.740773e-07 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1283 + SD_Lyso_1 O1_Lyso_162 1 0.000000e+00 8.155690e-08 ; 0.256619 -8.155690e-08 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1283 CE2_BNZ_1 O2_Lyso_162 1 4.021243e-04 5.334053e-07 ; 0.331474 7.578853e-02 4.980000e-04 1.060000e-04 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 5 1284 - SD_Lyso_1 O2_Lyso_162 1 0.000000e+00 1.740773e-07 ; 0.273356 -1.740773e-07 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1284 + SD_Lyso_1 O2_Lyso_162 1 0.000000e+00 8.155690e-08 ; 0.256619 -8.155690e-08 4.590775e-04 2.157475e-03 0.001571 0.001145 6.853729e-07 0.444319 True md_ensemble 5 1284 CE_Lyso_1 CZ_BNZ_1 1 3.959518e-04 5.171557e-07 ; 0.330621 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 6 CE_Lyso_1 C_Lyso_1 1 1.499917e-03 7.991632e-06 ; 0.417921 7.037837e-02 7.502064e-01 1.936559e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 7 CZ_BNZ_1 C_Lyso_1 1 1.390237e-03 6.385614e-06 ; 0.407711 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 7 @@ -6887,10 +6849,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_1 N_Lyso_2 1 1.469248e-03 3.920440e-06 ; 0.372426 1.376561e-01 6.852880e-01 4.847132e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 6 9 CE_Lyso_1 CA_Lyso_2 1 4.610205e-03 3.951568e-05 ; 0.452385 1.344656e-01 6.299459e-01 4.737818e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 10 CZ_BNZ_1 CA_Lyso_2 1 9.112337e-04 1.739077e-06 ; 0.352194 1.193660e-01 1.033000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 10 - CE_Lyso_1 CB_Lyso_2 1 0.000000e+00 5.014264e-06 ; 0.361702 -5.014264e-06 1.178507e-03 7.929287e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 11 + CE_Lyso_1 CB_Lyso_2 1 0.000000e+00 4.660333e-06 ; 0.359502 -4.660333e-06 1.178507e-03 7.929287e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 11 CZ_BNZ_1 CB_Lyso_2 1 6.120795e-04 7.992348e-07 ; 0.330606 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 11 - CZ_BNZ_1 CG_Lyso_2 1 0.000000e+00 2.900085e-06 ; 0.345569 -2.900085e-06 5.000000e-05 5.300000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 12 - CZ_BNZ_1 ND2_Lyso_2 1 0.000000e+00 2.864869e-06 ; 0.345217 -2.864869e-06 8.500000e-05 2.120000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 6 14 + CE_Lyso_1 CG_Lyso_2 1 0.000000e+00 5.659390e-06 ; 0.365368 -5.659390e-06 0.000000e+00 5.244690e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 12 + CE_Lyso_1 OD1_Lyso_2 1 0.000000e+00 1.807524e-06 ; 0.332218 -1.807524e-06 0.000000e+00 5.395960e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 13 + CE_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.265973e-05 ; 0.390723 -1.265973e-05 0.000000e+00 7.325820e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 6 14 CE_Lyso_1 C_Lyso_2 1 3.271190e-03 1.463259e-05 ; 0.405916 1.828229e-01 4.897505e-01 1.452544e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 15 CZ_BNZ_1 C_Lyso_2 1 2.099851e-03 1.171102e-05 ; 0.421115 9.412868e-02 6.770000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 15 CE_Lyso_1 O_Lyso_2 1 6.629923e-04 6.672662e-07 ; 0.316567 1.646865e-01 6.255308e-01 2.630077e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 16 @@ -6898,17 +6861,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 N_Lyso_3 1 1.253068e-03 5.187697e-06 ; 0.400713 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 17 CE_Lyso_1 CA_Lyso_3 1 5.404016e-03 9.978947e-05 ; 0.514116 7.316250e-02 1.017161e-01 2.488701e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 18 CZ_BNZ_1 CA_Lyso_3 1 1.207124e-02 1.322428e-04 ; 0.471270 2.754683e-01 1.409900e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 18 + CE_Lyso_1 CB_Lyso_3 1 0.000000e+00 2.076916e-05 ; 0.407179 -2.076916e-05 0.000000e+00 3.163934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 19 CZ_BNZ_1 CB_Lyso_3 1 4.444365e-03 1.327335e-05 ; 0.379485 3.720310e-01 7.101300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 19 + CE_Lyso_1 CG1_Lyso_3 1 0.000000e+00 1.532128e-05 ; 0.396985 -1.532128e-05 0.000000e+00 3.498749e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 20 CZ_BNZ_1 CG1_Lyso_3 1 4.185955e-03 1.263407e-05 ; 0.380153 3.467256e-01 4.648700e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 20 + CE_Lyso_1 CG2_Lyso_3 1 0.000000e+00 1.056442e-05 ; 0.384876 -1.056442e-05 0.000000e+00 2.202224e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 21 CZ_BNZ_1 CG2_Lyso_3 1 2.334552e-03 3.607555e-06 ; 0.340018 3.776888e-01 7.806900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 21 + CE_Lyso_1 CD_Lyso_3 1 0.000000e+00 1.340750e-05 ; 0.392596 -1.340750e-05 0.000000e+00 3.261766e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 22 CZ_BNZ_1 CD_Lyso_3 1 2.098733e-03 3.211815e-06 ; 0.339468 3.428496e-01 4.356600e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 22 + CE_Lyso_1 C_Lyso_3 1 0.000000e+00 5.643906e-06 ; 0.365285 -5.643906e-06 0.000000e+00 5.133467e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 23 + CE_Lyso_1 O_Lyso_3 1 0.000000e+00 3.554203e-06 ; 0.351476 -3.554203e-06 0.000000e+00 1.066052e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 24 + CE_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.103890e-05 ; 0.386287 -1.103890e-05 0.000000e+00 6.258660e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 6 26 CZ_BNZ_1 CA_Lyso_4 1 2.200913e-03 4.844197e-06 ; 0.360664 2.499907e-01 9.203000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 26 + CE_Lyso_1 CB_Lyso_4 1 0.000000e+00 1.379367e-05 ; 0.393526 -1.379367e-05 0.000000e+00 5.241790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 6 27 CZ_BNZ_1 CB_Lyso_4 1 1.768799e-03 2.929726e-06 ; 0.343973 2.669745e-01 1.223000e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 27 + CE_Lyso_1 CG_Lyso_4 1 0.000000e+00 5.108380e-06 ; 0.362263 -5.108380e-06 0.000000e+00 2.445960e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 28 CZ_BNZ_1 CG_Lyso_4 1 2.341189e-03 6.284638e-06 ; 0.372798 2.180382e-01 5.390000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 28 + CE_Lyso_1 CD1_Lyso_4 1 0.000000e+00 5.624180e-06 ; 0.365178 -5.624180e-06 0.000000e+00 4.995182e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 29 CZ_BNZ_1 CD1_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 29 + CE_Lyso_1 CD2_Lyso_4 1 0.000000e+00 5.624180e-06 ; 0.365178 -5.624180e-06 0.000000e+00 4.995182e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 30 CZ_BNZ_1 CD2_Lyso_4 1 4.818104e-04 3.324137e-07 ; 0.297258 1.745876e-01 2.604000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 30 + CE_Lyso_1 CE1_Lyso_4 1 0.000000e+00 6.144290e-06 ; 0.367880 -6.144290e-06 0.000000e+00 9.957980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 31 CZ_BNZ_1 CE1_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 31 + CE_Lyso_1 CE2_Lyso_4 1 0.000000e+00 6.144290e-06 ; 0.367880 -6.144290e-06 0.000000e+00 9.957980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 32 CZ_BNZ_1 CE2_Lyso_4 1 3.022295e-04 1.276901e-07 ; 0.273928 1.788366e-01 2.796000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 32 + CE_Lyso_1 CZ_Lyso_4 1 0.000000e+00 7.524896e-06 ; 0.374147 -7.524896e-06 0.000000e+00 1.182414e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 33 CZ_BNZ_1 CZ_Lyso_4 1 3.596583e-04 2.278616e-07 ; 0.293065 1.419218e-01 1.507000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 33 CZ_BNZ_1 C_Lyso_4 1 1.241326e-03 1.656108e-06 ; 0.331793 2.326070e-01 6.879000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 34 CZ_BNZ_1 O_Lyso_4 1 6.461459e-04 4.771869e-07 ; 0.300649 2.187322e-01 5.453000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 35 @@ -6937,17 +6914,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_1 SD_Lyso_6 1 5.449247e-03 4.217076e-05 ; 0.444746 1.760361e-01 4.833195e-02 1.633450e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 6 49 CE_Lyso_1 CE_Lyso_6 1 2.262702e-03 1.664671e-05 ; 0.441012 7.688933e-02 1.456416e-02 3.316832e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 6 50 CE_Lyso_1 C_Lyso_6 1 8.318001e-03 6.452720e-05 ; 0.444926 2.680619e-01 2.505045e-01 7.584500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 51 - CE_Lyso_1 O_Lyso_6 1 0.000000e+00 2.615921e-06 ; 0.342612 -2.615921e-06 1.142750e-05 8.263250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 6 52 CZ_BNZ_1 CA_Lyso_7 1 3.991172e-03 5.262909e-05 ; 0.486057 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 54 CZ_BNZ_1 CB_Lyso_7 1 1.737459e-03 9.973653e-06 ; 0.423146 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 55 - CZ_BNZ_1 C_Lyso_7 1 0.000000e+00 3.021762e-06 ; 0.346754 -3.021762e-06 3.300000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 59 CZ_BNZ_1 N_Lyso_8 1 1.238126e-03 5.056687e-06 ; 0.399807 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 61 CZ_BNZ_1 CA_Lyso_8 1 5.746742e-03 3.424215e-05 ; 0.425785 2.411139e-01 7.932000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 62 CZ_BNZ_1 CB_Lyso_8 1 1.723046e-03 2.778852e-06 ; 0.342448 2.670965e-01 1.225500e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 63 CZ_BNZ_1 CG_Lyso_8 1 2.375532e-03 5.034541e-06 ; 0.358399 2.802219e-01 1.526700e-02 5.500000e-05 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 64 CZ_BNZ_1 CD_Lyso_8 1 1.453304e-03 2.114840e-06 ; 0.336631 2.496752e-01 1.634700e-02 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 65 CZ_BNZ_1 NE_Lyso_8 1 1.024311e-03 1.236545e-06 ; 0.326309 2.121259e-01 4.882000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 66 - CE_Lyso_1 CZ_Lyso_8 1 0.000000e+00 4.763878e-06 ; 0.360161 -4.763878e-06 1.367497e-03 5.128125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 6 67 CZ_BNZ_1 CZ_Lyso_8 1 1.088474e-03 1.298580e-06 ; 0.325668 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 67 CZ_BNZ_1 NH1_Lyso_8 1 2.185150e-04 1.095942e-07 ; 0.281871 1.089218e-01 4.646000e-03 7.500000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 68 CZ_BNZ_1 NH2_Lyso_8 1 2.185150e-04 1.095942e-07 ; 0.281871 1.089218e-01 4.646000e-03 7.500000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 69 @@ -6968,7 +6942,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 O_Lyso_10 1 9.260754e-04 2.828976e-06 ; 0.380917 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 87 CZ_BNZ_1 CA_Lyso_11 1 1.431979e-03 6.774832e-06 ; 0.409726 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 89 CZ_BNZ_1 CB_Lyso_11 1 1.105904e-03 4.034328e-06 ; 0.392352 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 90 - CZ_BNZ_1 CD_Lyso_11 1 0.000000e+00 2.881912e-06 ; 0.345388 -2.881912e-06 9.500000e-05 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 92 CZ_BNZ_1 C_Lyso_11 1 1.958845e-03 8.169073e-06 ; 0.401201 1.174269e-01 1.000000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 95 CZ_BNZ_1 O_Lyso_11 1 4.355663e-04 3.981180e-07 ; 0.311525 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 96 CZ_BNZ_1 N_Lyso_12 1 2.128125e-03 9.503801e-06 ; 0.405804 1.191343e-01 1.029000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 97 @@ -6992,7 +6965,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CZ_Lyso_14 1 7.373146e-04 6.723635e-07 ; 0.311405 2.021350e-01 4.130000e-03 7.400000e-05 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 115 CZ_BNZ_1 NH1_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 116 CZ_BNZ_1 NH2_Lyso_14 1 2.545269e-04 1.462978e-07 ; 0.288348 1.107056e-01 3.204000e-03 5.020000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 117 - CZ_BNZ_1 C_Lyso_14 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 118 CZ_BNZ_1 N_Lyso_15 1 2.137321e-03 8.097044e-06 ; 0.394829 1.410434e-01 1.485000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 120 CZ_BNZ_1 CA_Lyso_15 1 2.045590e-03 5.966960e-06 ; 0.377998 1.753170e-01 3.615000e-03 1.920000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 121 CZ_BNZ_1 CB_Lyso_15 1 6.855453e-04 6.011249e-07 ; 0.309377 1.954554e-01 3.693000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 122 @@ -7023,8 +6995,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG_Lyso_18 1 2.057925e-03 9.526907e-06 ; 0.408245 1.111341e-01 9.000000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 148 CZ_BNZ_1 CD1_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 149 CZ_BNZ_1 CD2_Lyso_18 1 8.871807e-04 2.199781e-06 ; 0.367898 8.945088e-02 6.260000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 150 - CZ_BNZ_1 CE1_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 151 - CZ_BNZ_1 CE2_Lyso_18 1 0.000000e+00 2.661318e-06 ; 0.343103 -2.661318e-06 1.130000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 152 CZ_BNZ_1 C_Lyso_18 1 9.445829e-04 1.319614e-06 ; 0.334350 1.690337e-01 4.237000e-03 2.500000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 155 CZ_BNZ_1 O_Lyso_18 1 6.645559e-04 6.963365e-07 ; 0.318699 1.585565e-01 1.991000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 156 CZ_BNZ_1 N_Lyso_19 1 9.508356e-04 1.484579e-06 ; 0.340604 1.522465e-01 4.376000e-03 3.420000e-04 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 157 @@ -7063,7 +7033,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CA_Lyso_23 1 3.860236e-04 4.162524e-07 ; 0.320226 8.949751e-02 2.488000e-03 5.560000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 191 CZ_BNZ_1 C_Lyso_23 1 1.605402e-03 4.772649e-06 ; 0.379195 1.350045e-01 2.483000e-03 2.590000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 192 CZ_BNZ_1 O_Lyso_23 1 2.905484e-04 2.784669e-07 ; 0.313997 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 193 - CZ_BNZ_1 N_Lyso_24 1 0.000000e+00 1.748686e-06 ; 0.331303 -1.748686e-06 3.400000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 194 CZ_BNZ_1 CA_Lyso_24 1 5.256290e-03 6.003555e-05 ; 0.474557 1.150509e-01 9.610000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 195 CZ_BNZ_1 CB_Lyso_24 1 9.164127e-04 2.774644e-06 ; 0.380352 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 196 CZ_BNZ_1 CG_Lyso_24 1 1.449437e-03 4.484144e-06 ; 0.381722 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 197 @@ -7080,7 +7049,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CE2_Lyso_25 1 1.256550e-03 1.506225e-06 ; 0.325925 2.620655e-01 1.126500e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 213 CZ_BNZ_1 CZ_Lyso_25 1 2.633198e-03 8.471161e-06 ; 0.384217 2.046275e-01 4.306000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 214 CZ_BNZ_1 OH_Lyso_25 1 1.920439e-04 4.715351e-08 ; 0.250237 1.955362e-01 3.698000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 215 - CZ_BNZ_1 CB_Lyso_26 1 0.000000e+00 2.032018e-05 ; 0.406438 -2.032018e-05 1.000000e-06 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 220 CZ_BNZ_1 CG2_Lyso_26 1 1.105030e-03 4.027957e-06 ; 0.392300 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 222 CZ_BNZ_1 N_Lyso_29 1 1.239351e-03 5.066702e-06 ; 0.399873 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 237 CZ_BNZ_1 CA_Lyso_29 1 3.678487e-03 2.886671e-05 ; 0.445781 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 238 @@ -7088,11 +7056,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG1_Lyso_29 1 1.243721e-03 1.544144e-06 ; 0.327839 2.504368e-01 9.272000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 240 CZ_BNZ_1 CG2_Lyso_29 1 2.928979e-03 2.044254e-05 ; 0.437156 1.049150e-01 8.110000e-04 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 241 CZ_BNZ_1 CD_Lyso_29 1 1.034780e-03 1.031293e-06 ; 0.316050 2.595699e-01 1.080400e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 242 - CZ_BNZ_1 O_Lyso_30 1 0.000000e+00 1.023427e-06 ; 0.316839 -1.023427e-06 1.700000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 248 CZ_BNZ_1 CD2_Lyso_31 1 1.613258e-03 8.585078e-06 ; 0.417837 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 254 CZ_BNZ_1 CE1_Lyso_31 1 6.083221e-04 7.898569e-07 ; 0.330295 1.171275e-01 9.950000e-04 1.370000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 255 CZ_BNZ_1 NE2_Lyso_31 1 2.704438e-04 2.165252e-07 ; 0.304723 8.444727e-02 1.028000e-03 2.500000e-04 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 6 256 - CZ_BNZ_1 N_Lyso_32 1 0.000000e+00 1.609758e-06 ; 0.329026 -1.609758e-06 7.700000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 259 CZ_BNZ_1 CA_Lyso_32 1 3.612016e-03 2.307930e-05 ; 0.430770 1.413243e-01 1.492000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 260 CZ_BNZ_1 CB_Lyso_32 1 9.644603e-04 1.946503e-06 ; 0.355491 1.194686e-01 1.493000e-03 2.020000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 261 CZ_BNZ_1 CG_Lyso_32 1 1.591994e-03 4.482114e-06 ; 0.375771 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 262 @@ -7164,7 +7130,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CE_Lyso_43 1 1.115075e-03 1.350620e-06 ; 0.326491 2.301522e-01 6.602000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 341 CZ_BNZ_1 NZ_Lyso_43 1 7.660983e-04 9.036596e-07 ; 0.325052 1.623694e-01 3.441000e-03 2.270000e-04 0.000452 0.000140 2.597362e-06 0.496492 False md_ensemble 6 342 CZ_BNZ_1 C_Lyso_43 1 8.390127e-04 2.322061e-06 ; 0.374700 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 343 - CZ_BNZ_1 O_Lyso_43 1 0.000000e+00 9.769265e-07 ; 0.315613 -9.769265e-07 2.800000e-05 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 344 CZ_BNZ_1 N_Lyso_44 1 4.653670e-04 4.624823e-07 ; 0.315900 1.170674e-01 9.940000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 345 CZ_BNZ_1 CA_Lyso_44 1 8.060111e-04 8.988643e-07 ; 0.322027 1.806874e-01 2.884000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 346 CZ_BNZ_1 CB_Lyso_44 1 1.379284e-03 2.369379e-06 ; 0.346070 2.007303e-01 4.034000e-03 1.000000e-06 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 347 @@ -7259,7 +7224,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_59 1 5.818512e-03 4.958914e-05 ; 0.451956 1.706779e-01 2.439000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 457 CZ_BNZ_1 OG1_Lyso_59 1 1.012940e-03 3.384576e-06 ; 0.386652 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 458 CZ_BNZ_1 CG2_Lyso_59 1 3.684297e-04 3.910942e-07 ; 0.319390 8.676965e-02 2.689000e-03 6.290000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 459 - CZ_BNZ_1 C_Lyso_59 1 0.000000e+00 3.520972e-06 ; 0.351201 -3.520972e-06 6.000000e-06 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 460 CZ_BNZ_1 CA_Lyso_60 1 6.027124e-03 4.182253e-05 ; 0.436734 2.171450e-01 5.310000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 463 CZ_BNZ_1 CB_Lyso_60 1 1.542694e-03 4.671374e-06 ; 0.380359 1.273664e-01 2.109000e-03 2.500000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 464 CZ_BNZ_1 CG_Lyso_60 1 1.514897e-03 2.336209e-06 ; 0.339903 2.455810e-01 8.548000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 465 @@ -7512,20 +7476,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 OD2_Lyso_92 1 2.695043e-04 2.395895e-07 ; 0.310087 7.578853e-02 4.980000e-04 3.000000e-06 0.000452 0.000140 6.694014e-07 0.443447 False md_ensemble 6 721 CZ_BNZ_1 C_Lyso_92 1 1.106927e-03 1.678266e-06 ; 0.338941 1.825228e-01 2.974000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 722 CZ_BNZ_1 N_Lyso_93 1 6.766710e-04 6.421677e-07 ; 0.313481 1.782571e-01 2.769000e-03 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 724 + CE_Lyso_1 CA_Lyso_93 1 0.000000e+00 3.970944e-06 ; 0.354738 -3.970944e-06 0.000000e+00 2.416020e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 725 CZ_BNZ_1 CA_Lyso_93 1 3.125596e-03 8.532761e-06 ; 0.373846 2.862306e-01 5.752100e-02 4.770000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 725 + CE_Lyso_1 CB_Lyso_93 1 0.000000e+00 2.644929e-06 ; 0.342927 -2.644929e-06 0.000000e+00 4.168432e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 726 CZ_BNZ_1 CB_Lyso_93 1 1.160357e-03 1.336994e-06 ; 0.323785 2.517643e-01 2.261700e-02 3.340000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 726 + CE_Lyso_1 C_Lyso_93 1 0.000000e+00 4.785889e-06 ; 0.360299 -4.785889e-06 0.000000e+00 1.247697e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 6 727 CZ_BNZ_1 C_Lyso_93 1 3.341033e-03 8.820839e-06 ; 0.371768 3.163674e-01 2.796300e-02 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 727 CZ_BNZ_1 O_Lyso_93 1 1.082759e-03 8.457561e-07 ; 0.303472 3.465442e-01 4.634600e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 728 CZ_BNZ_1 N_Lyso_94 1 6.784048e-04 9.818306e-07 ; 0.336324 1.171875e-01 9.960000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 729 + CE_Lyso_1 CA_Lyso_94 1 0.000000e+00 2.391268e-05 ; 0.411989 -2.391268e-05 0.000000e+00 1.203830e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 730 CZ_BNZ_1 CA_Lyso_94 1 1.928105e-03 6.348878e-06 ; 0.385710 1.463876e-01 1.624000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 730 CZ_BNZ_1 CB_Lyso_94 1 1.993175e-03 8.513249e-06 ; 0.402802 1.166636e-01 1.763000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 731 + CE_Lyso_1 CG1_Lyso_94 1 0.000000e+00 1.077550e-06 ; 0.318202 -1.077550e-06 0.000000e+00 1.727807e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 732 CZ_BNZ_1 CG1_Lyso_94 1 4.803173e-04 4.203405e-07 ; 0.309275 1.372130e-01 2.487000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 732 + CE_Lyso_1 CG2_Lyso_94 1 0.000000e+00 1.077550e-06 ; 0.318202 -1.077550e-06 0.000000e+00 1.727807e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 733 CZ_BNZ_1 CG2_Lyso_94 1 4.803173e-04 4.203405e-07 ; 0.309275 1.372130e-01 2.487000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 733 CZ_BNZ_1 CA_Lyso_95 1 8.454573e-03 5.388864e-05 ; 0.430594 3.316088e-01 3.609200e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 737 CZ_BNZ_1 CB_Lyso_95 1 5.540683e-03 2.449858e-05 ; 0.405132 3.132750e-01 2.655200e-02 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 738 CZ_BNZ_1 CG_Lyso_95 1 5.583203e-03 3.416641e-05 ; 0.427680 2.280906e-01 6.378000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 739 CZ_BNZ_1 CD_Lyso_95 1 4.710965e-03 3.035451e-05 ; 0.431372 1.827833e-01 2.987000e-03 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 740 - CZ_BNZ_1 NE_Lyso_95 1 0.000000e+00 1.572275e-06 ; 0.328381 -1.572275e-06 9.600000e-05 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 741 CZ_BNZ_1 CZ_Lyso_95 1 1.222991e-03 4.933814e-06 ; 0.398988 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 742 CZ_BNZ_1 NH1_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 743 CZ_BNZ_1 NH2_Lyso_95 1 4.396442e-04 6.375868e-07 ; 0.336439 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 744 @@ -7543,9 +7512,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 O_Lyso_96 1 1.430392e-03 1.577358e-06 ; 0.321425 3.242797e-01 3.192400e-02 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 757 CZ_BNZ_1 N_Lyso_97 1 1.653478e-03 1.849292e-06 ; 0.322182 3.695994e-01 6.818000e-02 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 758 CZ_BNZ_1 CA_Lyso_97 1 2.341186e-03 3.474461e-06 ; 0.337734 3.943887e-01 1.032550e-01 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 759 + CE_Lyso_1 CB_Lyso_97 1 0.000000e+00 8.992285e-07 ; 0.313441 -8.992285e-07 0.000000e+00 2.093395e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 6 760 CZ_BNZ_1 CB_Lyso_97 1 2.641788e-03 4.773484e-06 ; 0.348998 3.655109e-01 6.366900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 760 CZ_BNZ_1 C_Lyso_97 1 3.556192e-03 1.729901e-05 ; 0.411629 1.827633e-01 2.986000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 761 - CZ_BNZ_1 N_Lyso_98 1 0.000000e+00 2.017290e-06 ; 0.335272 -2.017290e-06 7.000000e-06 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 763 CZ_BNZ_1 CA_Lyso_98 1 7.353380e-03 3.490772e-05 ; 0.409958 3.872510e-01 9.162400e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 764 CZ_BNZ_1 CB_Lyso_98 1 2.094999e-03 2.858256e-06 ; 0.333032 3.838897e-01 8.661000e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 765 CZ_BNZ_1 C_Lyso_98 1 2.209887e-03 3.043909e-06 ; 0.333562 4.010961e-01 1.155270e-01 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 766 @@ -7742,7 +7711,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CZ2_Lyso_126 1 7.766254e-04 1.287373e-06 ; 0.344019 1.171275e-01 9.950000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 986 CZ_BNZ_1 CZ3_Lyso_126 1 2.426468e-03 1.289200e-05 ; 0.417725 1.141744e-01 9.470000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 987 CZ_BNZ_1 CH2_Lyso_126 1 7.399921e-04 1.809169e-06 ; 0.367036 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 988 - CZ_BNZ_1 N_Lyso_127 1 0.000000e+00 1.547601e-06 ; 0.327948 -1.547601e-06 1.110000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 991 CZ_BNZ_1 CA_Lyso_127 1 1.977719e-03 5.327626e-06 ; 0.373017 1.835420e-01 5.402000e-03 2.500000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 992 CZ_BNZ_1 CB_Lyso_127 1 1.339889e-03 2.079448e-06 ; 0.340262 2.158387e-01 8.312000e-03 2.240000e-04 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 993 CZ_BNZ_1 CG_Lyso_127 1 1.678787e-03 3.374345e-06 ; 0.355249 2.088055e-01 4.618000e-03 1.240000e-04 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 994 @@ -7814,7 +7782,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CG_Lyso_138 1 2.982525e-03 1.043359e-05 ; 0.389620 2.131448e-01 4.966000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1075 CZ_BNZ_1 CD1_Lyso_138 1 1.003579e-03 1.074226e-06 ; 0.319834 2.343946e-01 7.088000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1076 CZ_BNZ_1 NE1_Lyso_138 1 1.808034e-03 6.673352e-06 ; 0.393118 1.224642e-01 1.088000e-03 0.000000e+00 0.000452 0.000140 1.978471e-06 0.485358 False md_ensemble 6 1078 - CZ_BNZ_1 CZ3_Lyso_138 1 0.000000e+00 2.856622e-06 ; 0.345134 -2.856622e-06 5.800000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1082 CZ_BNZ_1 C_Lyso_138 1 2.420913e-03 9.247912e-06 ; 0.395376 1.584363e-01 1.987000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1084 CZ_BNZ_1 O_Lyso_138 1 7.914062e-04 1.874356e-06 ; 0.365097 8.353854e-02 5.670000e-04 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 1085 CZ_BNZ_1 CB_Lyso_139 1 1.947654e-03 1.251296e-05 ; 0.431163 7.578853e-02 4.980000e-04 0.000000e+00 0.000452 0.000140 6.333961e-06 0.534779 False md_ensemble 6 1088 @@ -7901,7 +7868,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_151 1 2.005431e-03 5.140486e-06 ; 0.369941 1.955921e-01 5.367000e-03 2.030000e-04 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1190 CZ_BNZ_1 OG1_Lyso_151 1 5.485790e-04 4.046645e-07 ; 0.300591 1.859188e-01 3.148000e-03 0.000000e+00 0.000452 0.000140 1.141961e-06 0.463631 False md_ensemble 6 1191 CZ_BNZ_1 CG2_Lyso_151 1 7.211769e-04 6.509927e-07 ; 0.310877 1.997320e-01 7.084000e-03 2.500000e-04 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1192 - CZ_BNZ_1 C_Lyso_152 1 0.000000e+00 2.814381e-06 ; 0.344706 -2.814381e-06 6.700000e-05 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1200 CZ_BNZ_1 N_Lyso_153 1 8.139739e-04 2.101261e-06 ; 0.370378 7.882808e-02 5.240000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 1202 CZ_BNZ_1 CA_Lyso_153 1 4.542799e-03 1.447816e-05 ; 0.383617 3.563474e-01 5.461300e-02 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1203 CZ_BNZ_1 CB_Lyso_153 1 2.197365e-03 3.118501e-06 ; 0.335228 3.870780e-01 9.135900e-02 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1204 @@ -7969,7 +7935,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_BNZ_1 CB_Lyso_160 1 1.335221e-03 2.289297e-06 ; 0.345959 1.946904e-01 3.646000e-03 0.000000e+00 0.000452 0.000140 4.726116e-06 0.521887 False md_ensemble 6 1260 CZ_BNZ_1 C_Lyso_160 1 7.295821e-04 9.432172e-07 ; 0.330057 1.410837e-01 1.486000e-03 0.000000e+00 0.000452 0.000140 2.598570e-06 0.496511 False md_ensemble 6 1261 CZ_BNZ_1 O_Lyso_160 1 3.450573e-04 2.105633e-07 ; 0.291238 1.413643e-01 1.493000e-03 0.000000e+00 0.000452 0.000140 8.269429e-07 0.451327 False md_ensemble 6 1262 - CE_Lyso_1 N_Lyso_161 1 0.000000e+00 3.316012e-06 ; 0.349450 -3.316012e-06 2.782425e-04 2.917750e-05 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 6 1263 CZ_BNZ_1 N_Lyso_161 1 6.853063e-04 1.551652e-06 ; 0.362369 7.566847e-02 4.970000e-04 0.000000e+00 0.000452 0.000140 1.508149e-06 0.474502 False md_ensemble 6 1263 CE_Lyso_1 CA_Lyso_161 1 2.725159e-02 1.928667e-04 ; 0.438172 9.626458e-01 9.425079e-01 1.221239e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 6 1264 CZ_BNZ_1 CA_Lyso_161 1 1.394194e-03 3.265705e-06 ; 0.364426 1.488022e-01 1.691000e-03 0.000000e+00 0.000452 0.000140 1.305186e-05 0.567990 False md_ensemble 6 1264 @@ -8015,7 +7980,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_1 ND2_Lyso_2 1 0.000000e+00 6.497651e-06 ; 0.369598 -6.497651e-06 7.274175e-01 5.430158e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 7 14 C_Lyso_1 O_Lyso_2 1 0.000000e+00 6.033828e-06 ; 0.367324 -6.033828e-06 9.999852e-01 9.060668e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 7 16 C_Lyso_1 N_Lyso_3 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.085891e-01 9.488338e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 7 17 - C_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.520322e-05 ; 0.396730 -1.520322e-05 1.216287e-03 7.677370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 18 + C_Lyso_1 CA_Lyso_3 1 0.000000e+00 1.486516e-05 ; 0.395987 -1.486516e-05 1.216287e-03 7.677370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 18 + C_Lyso_1 CB_Lyso_3 1 0.000000e+00 1.215449e-05 ; 0.389399 -1.215449e-05 0.000000e+00 2.906282e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 19 + C_Lyso_1 CG1_Lyso_3 1 0.000000e+00 6.372057e-06 ; 0.368997 -6.372057e-06 0.000000e+00 2.166008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 20 + C_Lyso_1 CG2_Lyso_3 1 0.000000e+00 3.959154e-06 ; 0.354650 -3.959154e-06 0.000000e+00 1.019983e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 7 21 + C_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.452104e-06 ; 0.350623 -3.452104e-06 0.000000e+00 5.222799e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 7 22 + C_Lyso_1 C_Lyso_3 1 0.000000e+00 1.434845e-06 ; 0.325887 -1.434845e-06 0.000000e+00 3.274208e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 23 + C_Lyso_1 O_Lyso_3 1 0.000000e+00 5.307057e-07 ; 0.299965 -5.307057e-07 0.000000e+00 2.915882e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 7 24 + C_Lyso_1 N_Lyso_4 1 0.000000e+00 1.662130e-06 ; 0.329905 -1.662130e-06 0.000000e+00 2.810162e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 7 25 + C_Lyso_1 CA_Lyso_4 1 0.000000e+00 1.512301e-05 ; 0.396555 -1.512301e-05 0.000000e+00 4.069245e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 26 + C_Lyso_1 CB_Lyso_4 1 0.000000e+00 7.149659e-06 ; 0.372555 -7.149659e-06 0.000000e+00 3.346152e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 27 + C_Lyso_1 CE1_Lyso_4 1 0.000000e+00 2.861082e-06 ; 0.345179 -2.861082e-06 0.000000e+00 2.790420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 31 + C_Lyso_1 CE2_Lyso_4 1 0.000000e+00 2.861082e-06 ; 0.345179 -2.861082e-06 0.000000e+00 2.790420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 32 + C_Lyso_1 CZ_Lyso_4 1 0.000000e+00 2.858282e-06 ; 0.345151 -2.858282e-06 0.000000e+00 2.770815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 7 33 C_Lyso_1 CA_Lyso_5 1 5.622601e-03 8.682595e-05 ; 0.499021 9.102589e-02 8.304822e-03 2.504250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 7 37 C_Lyso_1 CB_Lyso_5 1 9.044752e-03 6.548714e-05 ; 0.439838 3.123039e-01 5.868731e-01 3.208250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 38 C_Lyso_1 CG_Lyso_5 1 8.718486e-03 7.425012e-05 ; 0.451900 2.559322e-01 1.983572e-01 5.306375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 7 39 @@ -8039,10 +8016,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_1 ND2_Lyso_2 1 0.000000e+00 1.491038e-05 ; 0.396087 -1.491038e-05 1.148629e-01 2.290175e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 8 14 O_Lyso_1 C_Lyso_2 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.883058e-01 9.830972e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 15 O_Lyso_1 O_Lyso_2 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.691505e-01 8.844200e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 16 - O_Lyso_1 N_Lyso_3 1 0.000000e+00 1.847109e-06 ; 0.332819 -1.847109e-06 6.615375e-04 6.190477e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 17 - O_Lyso_1 CA_Lyso_3 1 0.000000e+00 6.073658e-06 ; 0.367526 -6.073658e-06 1.772475e-04 4.640110e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 18 - O_Lyso_1 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 24 - O_Lyso_1 O_Lyso_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 35 + O_Lyso_1 N_Lyso_3 1 0.000000e+00 1.790004e-06 ; 0.331949 -1.790004e-06 6.615375e-04 6.190477e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 17 + O_Lyso_1 CA_Lyso_3 1 0.000000e+00 4.743354e-06 ; 0.360031 -4.743354e-06 1.772475e-04 4.640110e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 18 + O_Lyso_1 CB_Lyso_3 1 0.000000e+00 4.449003e-06 ; 0.358114 -4.449003e-06 0.000000e+00 2.607030e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 19 + O_Lyso_1 CG1_Lyso_3 1 0.000000e+00 4.184347e-06 ; 0.356289 -4.184347e-06 0.000000e+00 2.224642e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 8 20 + O_Lyso_1 CG2_Lyso_3 1 0.000000e+00 2.902086e-06 ; 0.345588 -2.902086e-06 0.000000e+00 1.162604e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 8 21 + O_Lyso_1 CD_Lyso_3 1 0.000000e+00 3.025643e-06 ; 0.346791 -3.025643e-06 0.000000e+00 8.337247e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 8 22 + O_Lyso_1 C_Lyso_3 1 0.000000e+00 4.090570e-07 ; 0.293527 -4.090570e-07 0.000000e+00 1.660268e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 23 + O_Lyso_1 O_Lyso_3 1 0.000000e+00 5.990986e-06 ; 0.367106 -5.990986e-06 0.000000e+00 6.223773e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 24 + O_Lyso_1 N_Lyso_4 1 0.000000e+00 5.297259e-07 ; 0.299919 -5.297259e-07 0.000000e+00 2.840452e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 8 25 + O_Lyso_1 CA_Lyso_4 1 0.000000e+00 4.933382e-06 ; 0.361212 -4.933382e-06 0.000000e+00 4.922027e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 8 26 + O_Lyso_1 CB_Lyso_4 1 0.000000e+00 2.384943e-06 ; 0.339982 -2.384943e-06 0.000000e+00 4.777437e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 8 27 + O_Lyso_1 CD1_Lyso_4 1 0.000000e+00 9.096574e-07 ; 0.313742 -9.096574e-07 0.000000e+00 2.772275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 29 + O_Lyso_1 CD2_Lyso_4 1 0.000000e+00 9.096574e-07 ; 0.313742 -9.096574e-07 0.000000e+00 2.772275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 30 + O_Lyso_1 CE1_Lyso_4 1 0.000000e+00 9.904800e-07 ; 0.315976 -9.904800e-07 0.000000e+00 5.254630e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 31 + O_Lyso_1 CE2_Lyso_4 1 0.000000e+00 9.904800e-07 ; 0.315976 -9.904800e-07 0.000000e+00 5.254630e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 32 + O_Lyso_1 CZ_Lyso_4 1 0.000000e+00 9.901592e-07 ; 0.315967 -9.901592e-07 0.000000e+00 5.241312e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 8 33 + O_Lyso_1 O_Lyso_4 1 0.000000e+00 3.504342e-06 ; 0.351062 -3.504342e-06 0.000000e+00 4.328152e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 8 35 O_Lyso_1 OE1_Lyso_5 1 3.152501e-03 1.250185e-05 ; 0.397850 1.987359e-01 6.838115e-02 1.493160e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 8 41 O_Lyso_1 OE2_Lyso_5 1 3.152501e-03 1.250185e-05 ; 0.397850 1.987359e-01 6.838115e-02 1.493160e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 8 42 O_Lyso_1 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 44 @@ -8245,7 +8235,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_1 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1224 O_Lyso_1 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1228 O_Lyso_1 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 8 1235 - O_Lyso_1 CB_Lyso_158 1 0.000000e+00 2.075162e-06 ; 0.336063 -2.075162e-06 9.377475e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 8 1238 O_Lyso_1 CG_Lyso_158 1 1.029994e-02 2.971324e-05 ; 0.377299 8.926059e-01 6.442685e-02 2.066975e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1239 O_Lyso_1 CD1_Lyso_158 1 9.150933e-03 1.597940e-05 ; 0.347016 1.310118e+00 4.243196e-01 7.871575e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1240 O_Lyso_1 CD2_Lyso_158 1 1.090224e-02 2.526550e-05 ; 0.363777 1.176098e+00 2.316952e-01 1.802750e-05 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 8 1241 @@ -8266,6 +8255,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_2 OD1_Lyso_2 1 0.000000e+00 1.109835e-06 ; 0.318986 -1.109835e-06 9.955433e-01 7.616356e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 9 13 N_Lyso_2 ND2_Lyso_2 1 0.000000e+00 4.610161e-06 ; 0.359178 -4.610161e-06 9.985049e-01 8.998926e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 9 14 N_Lyso_2 CA_Lyso_3 1 0.000000e+00 2.577938e-05 ; 0.414578 -2.577938e-05 9.999751e-01 9.999472e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 18 + N_Lyso_2 CB_Lyso_3 1 0.000000e+00 7.090877e-06 ; 0.372299 -7.090877e-06 0.000000e+00 3.357593e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 19 + N_Lyso_2 CG1_Lyso_3 1 0.000000e+00 3.201827e-06 ; 0.348431 -3.201827e-06 0.000000e+00 1.808824e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 20 + N_Lyso_2 CG2_Lyso_3 1 0.000000e+00 1.861870e-06 ; 0.333040 -1.861870e-06 0.000000e+00 6.479204e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 9 21 + N_Lyso_2 CD_Lyso_3 1 0.000000e+00 1.559413e-06 ; 0.328156 -1.559413e-06 0.000000e+00 1.687208e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 9 22 + N_Lyso_2 C_Lyso_3 1 0.000000e+00 8.920869e-07 ; 0.313233 -8.920869e-07 0.000000e+00 4.763778e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 23 + N_Lyso_2 O_Lyso_3 1 0.000000e+00 2.348912e-07 ; 0.280267 -2.348912e-07 0.000000e+00 2.095998e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 9 24 + N_Lyso_2 N_Lyso_4 1 0.000000e+00 9.874915e-07 ; 0.315896 -9.874915e-07 0.000000e+00 3.333065e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 25 + N_Lyso_2 CA_Lyso_4 1 0.000000e+00 7.781693e-06 ; 0.375194 -7.781693e-06 0.000000e+00 1.722510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 26 + N_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.631555e-06 ; 0.329395 -1.631555e-06 0.000000e+00 2.461090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 31 + N_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.631555e-06 ; 0.329395 -1.631555e-06 0.000000e+00 2.461090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 32 + N_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.591174e-06 ; 0.328708 -1.591174e-06 0.000000e+00 2.065620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 33 N_Lyso_2 N_Lyso_5 1 1.333035e-03 5.322233e-06 ; 0.398299 8.346978e-02 7.180987e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 36 N_Lyso_2 CA_Lyso_5 1 1.116321e-02 9.416759e-05 ; 0.451182 3.308391e-01 8.383840e-01 1.528250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 37 N_Lyso_2 CB_Lyso_5 1 3.438048e-03 8.708661e-06 ; 0.369210 3.393224e-01 9.870466e-01 2.131900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 38 @@ -8273,11 +8273,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_2 CD_Lyso_5 1 2.190114e-03 4.722042e-06 ; 0.359427 2.539473e-01 1.909239e-01 4.527150e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 9 40 N_Lyso_2 OE1_Lyso_5 1 2.679851e-04 8.087154e-08 ; 0.258989 2.220065e-01 1.032599e-01 3.316150e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 9 41 N_Lyso_2 OE2_Lyso_5 1 2.679851e-04 8.087154e-08 ; 0.258989 2.220065e-01 1.032599e-01 3.316150e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 9 42 - N_Lyso_2 N_Lyso_6 1 0.000000e+00 1.107961e-06 ; 0.318941 -1.107961e-06 2.531325e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 9 45 - N_Lyso_2 CA_Lyso_6 1 0.000000e+00 9.158189e-06 ; 0.380321 -9.158189e-06 3.670925e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 9 46 - N_Lyso_2 CB_Lyso_6 1 0.000000e+00 3.686526e-06 ; 0.352548 -3.686526e-06 1.414350e-03 2.201500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 47 - N_Lyso_2 CG_Lyso_6 1 0.000000e+00 4.473826e-06 ; 0.358281 -4.473826e-06 3.483575e-04 7.108000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 9 48 - N_Lyso_2 CG_Lyso_158 1 0.000000e+00 1.611733e-06 ; 0.329059 -1.611733e-06 7.192975e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1239 N_Lyso_2 CD1_Lyso_158 1 5.302276e-03 2.742630e-05 ; 0.415864 2.562699e-01 3.642390e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1240 N_Lyso_2 CD2_Lyso_158 1 1.522782e-02 6.003596e-05 ; 0.397462 9.656155e-01 8.958157e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 9 1241 N_Lyso_2 NE1_Lyso_158 1 1.345081e-02 4.392453e-05 ; 0.385176 1.029745e+00 1.196628e-01 0.000000e+00 0.001571 0.001145 1.148258e-06 0.463843 True md_ensemble 9 1242 @@ -8295,12 +8290,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_2 N_Lyso_4 1 0.000000e+00 4.329360e-06 ; 0.357302 -4.329360e-06 1.000000e+00 5.111739e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 25 CA_Lyso_2 CA_Lyso_4 1 0.000000e+00 2.749720e-05 ; 0.416812 -2.749720e-05 9.999989e-01 4.963111e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 26 CA_Lyso_2 CB_Lyso_4 1 7.348020e-03 1.477348e-04 ; 0.521457 9.136881e-02 8.009073e-01 1.380434e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 27 - CA_Lyso_2 CG_Lyso_4 1 0.000000e+00 1.041342e-05 ; 0.384414 -1.041342e-05 1.896400e-04 2.284616e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 28 + CA_Lyso_2 CG_Lyso_4 1 0.000000e+00 6.367913e-06 ; 0.368977 -6.367913e-06 1.896400e-04 2.284616e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 28 CA_Lyso_2 CD1_Lyso_4 1 0.000000e+00 7.119387e-06 ; 0.372423 -7.119387e-06 5.181280e-03 6.619538e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 29 CA_Lyso_2 CD2_Lyso_4 1 0.000000e+00 7.119387e-06 ; 0.372423 -7.119387e-06 5.181280e-03 6.619538e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 30 - CA_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.451581e-05 ; 0.395203 -1.451581e-05 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 31 - CA_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.451581e-05 ; 0.395203 -1.451581e-05 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 32 + CA_Lyso_2 CE1_Lyso_4 1 0.000000e+00 9.976175e-06 ; 0.383043 -9.976175e-06 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 31 + CA_Lyso_2 CE2_Lyso_4 1 0.000000e+00 9.976175e-06 ; 0.383043 -9.976175e-06 1.480325e-04 6.700774e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 32 + CA_Lyso_2 CZ_Lyso_4 1 0.000000e+00 8.757036e-06 ; 0.378904 -8.757036e-06 0.000000e+00 4.718109e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 33 CA_Lyso_2 C_Lyso_4 1 7.832491e-03 1.162929e-04 ; 0.495765 1.318823e-01 3.722888e-01 2.942680e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 34 + CA_Lyso_2 O_Lyso_4 1 0.000000e+00 2.612900e-06 ; 0.342579 -2.612900e-06 0.000000e+00 3.444459e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 10 35 CA_Lyso_2 N_Lyso_5 1 7.371722e-03 4.705436e-05 ; 0.430697 2.887208e-01 9.993101e-01 3.862500e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 36 CA_Lyso_2 CA_Lyso_5 1 1.106183e-02 1.413764e-04 ; 0.483532 2.163801e-01 9.999980e-01 1.554951e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 37 CA_Lyso_2 CB_Lyso_5 1 6.281749e-03 4.319661e-05 ; 0.436075 2.283765e-01 9.997596e-01 1.234125e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 38 @@ -8309,11 +8306,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_2 OE1_Lyso_5 1 1.985506e-03 5.546893e-06 ; 0.375287 1.776776e-01 7.665945e-02 2.510262e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 10 41 CA_Lyso_2 OE2_Lyso_5 1 1.985506e-03 5.546893e-06 ; 0.375287 1.776776e-01 7.665945e-02 2.510262e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 10 42 CA_Lyso_2 C_Lyso_5 1 1.249319e-02 1.936543e-04 ; 0.499335 2.014927e-01 6.958222e-02 8.156850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 10 43 + CA_Lyso_2 O_Lyso_5 1 0.000000e+00 4.362806e-06 ; 0.357531 -4.362806e-06 0.000000e+00 2.003632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 10 44 CA_Lyso_2 N_Lyso_6 1 1.320599e-02 1.328073e-04 ; 0.464596 3.282918e-01 7.982793e-01 4.557250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 10 45 CA_Lyso_2 CA_Lyso_6 1 3.640570e-02 9.842708e-04 ; 0.547845 3.366387e-01 9.373674e-01 8.128575e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 10 46 CA_Lyso_2 CB_Lyso_6 1 2.156426e-02 3.448305e-04 ; 0.501932 3.371348e-01 9.463586e-01 6.659550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 47 CA_Lyso_2 CG_Lyso_6 1 5.054142e-03 6.266546e-05 ; 0.481094 1.019076e-01 1.023926e-02 1.031070e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 10 48 - CA_Lyso_2 CE_Lyso_6 1 0.000000e+00 3.009520e-05 ; 0.419960 -3.009520e-05 5.474350e-04 3.157072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 10 50 + CA_Lyso_2 CE_Lyso_6 1 0.000000e+00 2.658388e-05 ; 0.415641 -2.658388e-05 5.474350e-04 3.157072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 10 50 CA_Lyso_2 CA_Lyso_97 1 1.405570e-02 4.639017e-04 ; 0.566364 1.064680e-01 1.852107e-03 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 10 759 CA_Lyso_2 CB_Lyso_97 1 7.014178e-02 1.157646e-03 ; 0.504584 1.062473e+00 1.387167e-01 1.672825e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 10 760 CA_Lyso_2 CG_Lyso_158 1 2.682748e-02 3.931398e-04 ; 0.494684 4.576704e-01 9.042272e-03 6.200000e-07 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 10 1239 @@ -8331,6 +8329,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CG2_Lyso_3 1 2.807440e-03 2.163557e-05 ; 0.444436 9.107365e-02 4.122034e-01 7.145154e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 21 CB_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.415011e-06 ; 0.364027 -5.415011e-06 5.403137e-03 3.470880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 22 CB_Lyso_2 C_Lyso_3 1 0.000000e+00 6.064957e-06 ; 0.367482 -6.064957e-06 9.994075e-01 6.604086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 23 + CB_Lyso_2 O_Lyso_3 1 0.000000e+00 1.964448e-06 ; 0.334531 -1.964448e-06 0.000000e+00 2.724022e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 24 CB_Lyso_2 N_Lyso_4 1 1.698663e-03 6.251874e-06 ; 0.392932 1.153837e-01 9.991348e-01 1.084840e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 11 25 CB_Lyso_2 CA_Lyso_4 1 4.511912e-03 5.359104e-05 ; 0.477663 9.496619e-02 9.994344e-01 1.607402e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 26 CB_Lyso_2 CB_Lyso_4 1 5.194467e-03 5.508580e-05 ; 0.468723 1.224566e-01 9.316188e-01 8.828188e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 27 @@ -8339,8 +8338,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CD2_Lyso_4 1 0.000000e+00 1.765560e-05 ; 0.401705 -1.765560e-05 2.672348e-02 5.405091e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 30 CB_Lyso_2 CE1_Lyso_4 1 0.000000e+00 8.820451e-06 ; 0.379132 -8.820451e-06 4.579825e-03 6.893100e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 31 CB_Lyso_2 CE2_Lyso_4 1 0.000000e+00 8.820451e-06 ; 0.379132 -8.820451e-06 4.579825e-03 6.893100e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 32 - CB_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.149977e-05 ; 0.387606 -1.149977e-05 1.280000e-05 6.358770e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 33 + CB_Lyso_2 CZ_Lyso_4 1 0.000000e+00 6.926760e-06 ; 0.371573 -6.926760e-06 1.280000e-05 6.358770e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 33 CB_Lyso_2 C_Lyso_4 1 0.000000e+00 2.926869e-06 ; 0.345833 -2.926869e-06 4.034645e-03 3.247455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 34 + CB_Lyso_2 O_Lyso_4 1 0.000000e+00 3.942673e-06 ; 0.354527 -3.942673e-06 0.000000e+00 4.127779e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 35 CB_Lyso_2 N_Lyso_5 1 6.990085e-03 4.969439e-05 ; 0.438501 2.458088e-01 6.570644e-01 5.799497e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 11 36 CB_Lyso_2 CA_Lyso_5 1 1.440518e-02 2.700022e-04 ; 0.515396 1.921365e-01 9.144132e-01 2.267060e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 37 CB_Lyso_2 CB_Lyso_5 1 8.703302e-03 9.091009e-05 ; 0.467543 2.083033e-01 9.131056e-01 1.658580e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 38 @@ -8348,10 +8348,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_2 CD_Lyso_5 1 3.601809e-03 2.436717e-05 ; 0.434891 1.330995e-01 1.214762e-01 9.379567e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 40 CB_Lyso_2 OE1_Lyso_5 1 1.349975e-03 3.829911e-06 ; 0.376251 1.189604e-01 5.249690e-02 5.320895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 41 CB_Lyso_2 OE2_Lyso_5 1 1.349975e-03 3.829911e-06 ; 0.376251 1.189604e-01 5.249690e-02 5.320895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 42 - CB_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.884179e-05 ; 0.418474 -2.884179e-05 4.920000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 496 - CB_Lyso_2 CD_Lyso_64 1 0.000000e+00 7.472168e-06 ; 0.373927 -7.472168e-06 4.446700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 497 - CB_Lyso_2 OE1_Lyso_64 1 0.000000e+00 1.661427e-06 ; 0.329893 -1.661427e-06 1.278730e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 498 - CB_Lyso_2 OE2_Lyso_64 1 0.000000e+00 1.661427e-06 ; 0.329893 -1.661427e-06 1.278730e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 11 499 + CB_Lyso_2 C_Lyso_5 1 0.000000e+00 6.582950e-06 ; 0.370000 -6.582950e-06 0.000000e+00 1.863477e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 11 43 + CB_Lyso_2 O_Lyso_5 1 0.000000e+00 2.217033e-06 ; 0.337920 -2.217033e-06 0.000000e+00 2.770132e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 11 44 + CB_Lyso_2 CA_Lyso_6 1 0.000000e+00 3.273083e-05 ; 0.422909 -3.273083e-05 0.000000e+00 1.739985e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 46 + CB_Lyso_2 CB_Lyso_6 1 0.000000e+00 1.576552e-05 ; 0.397932 -1.576552e-05 0.000000e+00 1.654780e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 47 + CB_Lyso_2 CG_Lyso_6 1 0.000000e+00 1.716386e-05 ; 0.400760 -1.716386e-05 0.000000e+00 2.992890e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 11 48 + CB_Lyso_2 SD_Lyso_6 1 0.000000e+00 6.843535e-06 ; 0.371199 -6.843535e-06 0.000000e+00 2.068617e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 11 49 + CB_Lyso_2 CE_Lyso_6 1 0.000000e+00 1.374405e-05 ; 0.393408 -1.374405e-05 0.000000e+00 5.096120e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 11 50 + CB_Lyso_2 CG_Lyso_7 1 0.000000e+00 3.209747e-05 ; 0.422220 -3.209747e-05 0.000000e+00 1.527490e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 11 56 CB_Lyso_2 NE1_Lyso_158 1 5.057797e-03 3.983996e-05 ; 0.446060 1.605255e-01 2.364057e-03 0.000000e+00 0.001571 0.001145 4.822483e-06 0.522766 True md_ensemble 11 1242 CB_Lyso_2 CE2_Lyso_158 1 1.986316e-02 2.027436e-04 ; 0.465747 4.865076e-01 1.029958e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 11 1243 CB_Lyso_2 CZ2_Lyso_158 1 3.956195e-02 3.093820e-04 ; 0.445522 1.264737e+00 3.457121e-01 1.617700e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 11 1245 @@ -8363,8 +8367,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CB_Lyso_3 1 0.000000e+00 2.201312e-05 ; 0.409157 -2.201312e-05 3.415998e-01 9.705851e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 19 CG_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.470238e-06 ; 0.358257 -4.470238e-06 1.950715e-03 4.278699e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 20 CG_Lyso_2 CG2_Lyso_3 1 2.346485e-03 1.435698e-05 ; 0.427669 9.587655e-02 9.208186e-02 1.455246e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 21 - CG_Lyso_2 CD_Lyso_3 1 0.000000e+00 6.336970e-06 ; 0.368828 -6.336970e-06 5.110000e-06 7.956665e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 22 + CG_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.261483e-06 ; 0.338480 -2.261483e-06 5.110000e-06 7.956665e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 22 CG_Lyso_2 C_Lyso_3 1 2.007129e-03 1.027713e-05 ; 0.415161 9.799833e-02 8.696829e-01 1.319446e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 23 + CG_Lyso_2 O_Lyso_3 1 0.000000e+00 7.735580e-07 ; 0.309534 -7.735580e-07 0.000000e+00 1.048122e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 12 24 CG_Lyso_2 N_Lyso_4 1 1.444604e-03 2.459135e-06 ; 0.345546 2.121561e-01 9.958886e-01 1.679686e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 25 CG_Lyso_2 CA_Lyso_4 1 2.896949e-03 1.200760e-05 ; 0.400792 1.747292e-01 9.983827e-01 3.460111e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 26 CG_Lyso_2 CB_Lyso_4 1 1.821411e-03 4.591082e-06 ; 0.368908 1.806513e-01 9.978766e-01 3.085880e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 27 @@ -8373,7 +8378,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CD2_Lyso_4 1 9.290077e-04 1.805919e-06 ; 0.353275 1.194759e-01 1.374224e-01 1.379115e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 30 CG_Lyso_2 CE1_Lyso_4 1 0.000000e+00 7.970501e-06 ; 0.375945 -7.970501e-06 2.499641e-02 2.061782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 31 CG_Lyso_2 CE2_Lyso_4 1 0.000000e+00 7.970501e-06 ; 0.375945 -7.970501e-06 2.499641e-02 2.061782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 32 + CG_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.509746e-06 ; 0.327272 -1.509746e-06 0.000000e+00 1.680241e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 33 CG_Lyso_2 C_Lyso_4 1 6.013496e-03 3.409841e-05 ; 0.422281 2.651307e-01 7.530924e-01 4.583092e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 34 + CG_Lyso_2 O_Lyso_4 1 0.000000e+00 5.906595e-07 ; 0.302653 -5.906595e-07 0.000000e+00 1.036999e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 12 35 CG_Lyso_2 N_Lyso_5 1 2.789991e-03 5.734331e-06 ; 0.356572 3.393618e-01 9.877937e-01 4.533900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 36 CG_Lyso_2 CA_Lyso_5 1 7.406333e-03 4.958333e-05 ; 0.434132 2.765737e-01 9.865250e-01 4.817145e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 12 37 CG_Lyso_2 CB_Lyso_5 1 3.378002e-03 1.027662e-05 ; 0.380655 2.775936e-01 9.853522e-01 4.717912e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 38 @@ -8381,20 +8388,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_2 CD_Lyso_5 1 1.653997e-03 3.068186e-06 ; 0.350529 2.229090e-01 2.200047e-01 3.017085e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 40 CG_Lyso_2 OE1_Lyso_5 1 8.615562e-04 9.799602e-07 ; 0.323088 1.893646e-01 9.329688e-02 2.439790e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 41 CG_Lyso_2 OE2_Lyso_5 1 8.615562e-04 9.799602e-07 ; 0.323088 1.893646e-01 9.329688e-02 2.439790e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 42 - CG_Lyso_2 NH1_Lyso_8 1 0.000000e+00 1.806457e-06 ; 0.332202 -1.806457e-06 3.950150e-04 6.303125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 68 - CG_Lyso_2 NH2_Lyso_8 1 0.000000e+00 1.806457e-06 ; 0.332202 -1.806457e-06 3.950150e-04 6.303125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 12 69 + CG_Lyso_2 CG_Lyso_6 1 0.000000e+00 6.341053e-06 ; 0.368847 -6.341053e-06 0.000000e+00 1.451480e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 12 48 + CG_Lyso_2 CE_Lyso_6 1 0.000000e+00 5.372577e-06 ; 0.363788 -5.372577e-06 0.000000e+00 3.526030e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 12 50 CG_Lyso_2 CD_Lyso_64 1 3.433248e-03 1.892954e-05 ; 0.420313 1.556720e-01 2.881216e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 12 497 CG_Lyso_2 OE1_Lyso_64 1 1.198096e-03 1.916246e-06 ; 0.341974 1.872716e-01 5.292404e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 498 CG_Lyso_2 OE2_Lyso_64 1 1.198096e-03 1.916246e-06 ; 0.341974 1.872716e-01 5.292404e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 12 499 - CG_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 3.245771e-06 ; 0.348827 -3.245771e-06 2.120325e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 12 1245 OD1_Lyso_2 OD1_Lyso_2 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 13 OD1_Lyso_2 C_Lyso_2 1 0.000000e+00 2.220161e-07 ; 0.278954 -2.220161e-07 9.999821e-01 6.397942e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 15 OD1_Lyso_2 O_Lyso_2 1 0.000000e+00 7.100875e-07 ; 0.307333 -7.100875e-07 9.999821e-01 5.025621e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 16 OD1_Lyso_2 N_Lyso_3 1 1.908631e-04 1.189673e-07 ; 0.292270 7.655197e-02 9.916983e-01 2.273196e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 17 OD1_Lyso_2 CA_Lyso_3 1 1.040659e-03 3.141671e-06 ; 0.380168 8.617789e-02 9.875542e-01 1.880939e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 13 18 OD1_Lyso_2 CB_Lyso_3 1 0.000000e+00 6.711276e-06 ; 0.370596 -6.711276e-06 1.049168e-01 5.600693e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 13 19 - OD1_Lyso_2 CG1_Lyso_3 1 0.000000e+00 4.236582e-06 ; 0.356657 -4.236582e-06 8.252500e-05 3.301680e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 20 + OD1_Lyso_2 CG1_Lyso_3 1 0.000000e+00 3.355481e-06 ; 0.349794 -3.355481e-06 8.252500e-05 3.301680e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 20 OD1_Lyso_2 CG2_Lyso_3 1 5.147260e-04 8.858805e-07 ; 0.346178 7.476823e-02 4.964656e-02 1.177750e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 21 + OD1_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.288656e-06 ; 0.338817 -2.288656e-06 0.000000e+00 8.445590e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 22 OD1_Lyso_2 C_Lyso_3 1 9.227029e-04 1.611302e-06 ; 0.347018 1.320951e-01 9.230711e-01 7.266410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 23 OD1_Lyso_2 O_Lyso_3 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.721841e-01 1.773069e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 24 OD1_Lyso_2 N_Lyso_4 1 3.169892e-04 1.155194e-07 ; 0.267261 2.174572e-01 9.905574e-01 1.508676e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 25 @@ -8405,6 +8412,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 CD2_Lyso_4 1 5.210169e-04 4.567466e-07 ; 0.309365 1.485827e-01 2.092693e-01 1.199510e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 30 OD1_Lyso_2 CE1_Lyso_4 1 0.000000e+00 2.612059e-06 ; 0.342569 -2.612059e-06 2.264268e-03 1.441902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 31 OD1_Lyso_2 CE2_Lyso_4 1 0.000000e+00 2.612059e-06 ; 0.342569 -2.612059e-06 2.264268e-03 1.441902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 32 + OD1_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.493033e-06 ; 0.326968 -1.493033e-06 0.000000e+00 1.161575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 33 OD1_Lyso_2 C_Lyso_4 1 1.312561e-03 1.516891e-06 ; 0.323946 2.839385e-01 9.802364e-01 4.153982e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 34 OD1_Lyso_2 O_Lyso_4 1 4.467744e-03 2.771979e-05 ; 0.428664 1.800224e-01 6.537680e-01 2.046357e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 35 OD1_Lyso_2 N_Lyso_5 1 3.209118e-04 7.585265e-08 ; 0.248655 3.394226e-01 9.889501e-01 9.578800e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 36 @@ -8415,8 +8423,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 OE1_Lyso_5 1 9.912646e-04 1.220030e-06 ; 0.327363 2.013487e-01 2.795599e-01 5.805097e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 41 OD1_Lyso_2 OE2_Lyso_5 1 9.912646e-04 1.220030e-06 ; 0.327363 2.013487e-01 2.795599e-01 5.805097e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 42 OD1_Lyso_2 C_Lyso_5 1 1.618031e-03 6.437762e-06 ; 0.398069 1.016667e-01 1.019190e-02 1.897550e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 13 43 - OD1_Lyso_2 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 44 - OD1_Lyso_2 N_Lyso_6 1 0.000000e+00 6.016067e-07 ; 0.303116 -6.016067e-07 2.743575e-04 3.363500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 13 45 + OD1_Lyso_2 O_Lyso_5 1 0.000000e+00 3.176450e-06 ; 0.348200 -3.176450e-06 0.000000e+00 2.117132e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 13 44 + OD1_Lyso_2 CE_Lyso_6 1 0.000000e+00 1.611881e-06 ; 0.329062 -1.611881e-06 0.000000e+00 2.303860e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 13 50 OD1_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 52 OD1_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 60 OD1_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 71 @@ -8494,7 +8502,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 485 OD1_Lyso_2 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 487 OD1_Lyso_2 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 492 - OD1_Lyso_2 CG_Lyso_64 1 0.000000e+00 2.429693e-06 ; 0.340510 -2.429693e-06 3.758225e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 13 496 OD1_Lyso_2 OE1_Lyso_64 1 1.452644e-03 2.431040e-06 ; 0.344566 2.170034e-01 9.378226e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 498 OD1_Lyso_2 OE2_Lyso_64 1 1.452644e-03 2.431040e-06 ; 0.344566 2.170034e-01 9.378226e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 13 499 OD1_Lyso_2 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 501 @@ -8617,8 +8624,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_2 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1224 OD1_Lyso_2 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1228 OD1_Lyso_2 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1235 - OD1_Lyso_2 CZ2_Lyso_158 1 0.000000e+00 8.603394e-07 ; 0.312288 -8.603394e-07 8.712325e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 13 1245 - OD1_Lyso_2 CH2_Lyso_158 1 0.000000e+00 1.327677e-06 ; 0.323786 -1.327677e-06 1.896750e-05 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 13 1247 OD1_Lyso_2 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 13 1249 OD1_Lyso_2 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 1254 OD1_Lyso_2 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 13 1255 @@ -8632,9 +8637,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 N_Lyso_3 1 0.000000e+00 2.762742e-05 ; 0.416977 -2.762742e-05 3.204201e-01 3.314202e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 17 ND2_Lyso_2 CA_Lyso_3 1 0.000000e+00 5.920848e-05 ; 0.444323 -5.920848e-05 2.115148e-01 2.331522e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 18 ND2_Lyso_2 CB_Lyso_3 1 0.000000e+00 6.340988e-05 ; 0.446869 -6.340988e-05 9.462552e-03 7.035893e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 19 - ND2_Lyso_2 CG1_Lyso_3 1 0.000000e+00 9.409792e-06 ; 0.381181 -9.409792e-06 3.226525e-04 3.763696e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 20 + ND2_Lyso_2 CG1_Lyso_3 1 0.000000e+00 7.961726e-06 ; 0.375910 -7.961726e-06 3.226525e-04 3.763696e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 20 ND2_Lyso_2 CG2_Lyso_3 1 0.000000e+00 1.530781e-05 ; 0.396956 -1.530781e-05 1.019919e-02 1.322844e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 21 + ND2_Lyso_2 CD_Lyso_3 1 0.000000e+00 5.770876e-06 ; 0.365963 -5.770876e-06 0.000000e+00 9.344597e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 22 ND2_Lyso_2 C_Lyso_3 1 0.000000e+00 1.409005e-05 ; 0.394224 -1.409005e-05 1.683094e-02 9.427127e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 23 + ND2_Lyso_2 O_Lyso_3 1 0.000000e+00 2.913985e-06 ; 0.345706 -2.913985e-06 0.000000e+00 9.132470e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 24 ND2_Lyso_2 N_Lyso_4 1 8.869125e-04 1.353623e-06 ; 0.339315 1.452793e-01 3.605201e-01 2.202085e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 25 ND2_Lyso_2 CA_Lyso_4 1 3.496918e-03 2.122135e-05 ; 0.427085 1.440582e-01 8.787741e-01 5.495244e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 26 ND2_Lyso_2 CB_Lyso_4 1 1.424917e-03 3.118660e-06 ; 0.360327 1.627614e-01 9.230182e-01 4.027339e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 27 @@ -8643,8 +8650,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 CD2_Lyso_4 1 6.964188e-04 1.114642e-06 ; 0.342014 1.087791e-01 1.731879e-01 2.135275e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 30 ND2_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.433444e-05 ; 0.394789 -1.433444e-05 3.464058e-02 2.630604e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 31 ND2_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.433444e-05 ; 0.394789 -1.433444e-05 3.464058e-02 2.630604e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 32 - ND2_Lyso_2 CZ_Lyso_4 1 0.000000e+00 5.641255e-06 ; 0.365271 -5.641255e-06 4.996200e-04 2.465887e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 33 + ND2_Lyso_2 CZ_Lyso_4 1 0.000000e+00 5.220768e-06 ; 0.362920 -5.220768e-06 4.996200e-04 2.465887e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 33 ND2_Lyso_2 C_Lyso_4 1 0.000000e+00 7.139860e-06 ; 0.372512 -7.139860e-06 3.184266e-02 8.310487e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 34 + ND2_Lyso_2 O_Lyso_4 1 0.000000e+00 3.573023e-06 ; 0.351630 -3.573023e-06 0.000000e+00 1.271089e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 35 ND2_Lyso_2 N_Lyso_5 1 1.468841e-03 1.980927e-06 ; 0.332391 2.722835e-01 3.293025e-01 1.746342e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 36 ND2_Lyso_2 CA_Lyso_5 1 6.174566e-03 4.635474e-05 ; 0.442501 2.056168e-01 4.394250e-01 8.405250e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 37 ND2_Lyso_2 CB_Lyso_5 1 1.944032e-03 4.058251e-06 ; 0.357497 2.328133e-01 6.041679e-01 6.847685e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 38 @@ -8652,19 +8660,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_2 CD_Lyso_5 1 6.872460e-04 6.445673e-07 ; 0.312867 1.831876e-01 2.279959e-01 6.714800e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 40 ND2_Lyso_2 OE1_Lyso_5 1 2.302083e-04 7.830402e-08 ; 0.264207 1.691991e-01 1.181358e-01 4.553962e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 41 ND2_Lyso_2 OE2_Lyso_5 1 2.302083e-04 7.830402e-08 ; 0.264207 1.691991e-01 1.181358e-01 4.553962e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 42 - ND2_Lyso_2 C_Lyso_5 1 0.000000e+00 3.534968e-06 ; 0.351317 -3.534968e-06 1.358125e-04 7.909550e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 43 - ND2_Lyso_2 NH1_Lyso_8 1 0.000000e+00 1.633377e-06 ; 0.329425 -1.633377e-06 8.341925e-04 1.095025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 68 - ND2_Lyso_2 NH2_Lyso_8 1 0.000000e+00 1.633377e-06 ; 0.329425 -1.633377e-06 8.341925e-04 1.095025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 14 69 - ND2_Lyso_2 CB_Lyso_64 1 0.000000e+00 7.413295e-06 ; 0.373681 -7.413295e-06 4.708700e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 495 + ND2_Lyso_2 CA_Lyso_6 1 0.000000e+00 1.312115e-05 ; 0.391890 -1.312115e-05 0.000000e+00 1.496380e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 46 + ND2_Lyso_2 CB_Lyso_6 1 0.000000e+00 6.697671e-06 ; 0.370533 -6.697671e-06 0.000000e+00 2.104675e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 47 + ND2_Lyso_2 CG_Lyso_6 1 0.000000e+00 7.043094e-06 ; 0.372089 -7.043094e-06 0.000000e+00 3.007540e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 48 + ND2_Lyso_2 SD_Lyso_6 1 0.000000e+00 2.950127e-06 ; 0.346062 -2.950127e-06 0.000000e+00 2.946650e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 14 49 + ND2_Lyso_2 CE_Lyso_6 1 0.000000e+00 5.683063e-06 ; 0.365495 -5.683063e-06 0.000000e+00 5.439280e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 14 50 + ND2_Lyso_2 CG_Lyso_7 1 0.000000e+00 1.342537e-05 ; 0.392639 -1.342537e-05 0.000000e+00 1.743012e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 14 56 ND2_Lyso_2 CG_Lyso_64 1 5.952516e-03 3.929141e-05 ; 0.433111 2.254465e-01 1.103264e-01 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 14 496 ND2_Lyso_2 CD_Lyso_64 1 1.743804e-03 2.858917e-06 ; 0.343387 2.659094e-01 2.403405e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 497 ND2_Lyso_2 OE1_Lyso_64 1 3.387709e-04 1.086266e-07 ; 0.261620 2.641291e-01 2.322464e-01 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 498 ND2_Lyso_2 OE2_Lyso_64 1 3.387709e-04 1.086266e-07 ; 0.261620 2.641291e-01 2.322464e-01 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 14 499 - ND2_Lyso_2 CE1_Lyso_67 1 0.000000e+00 3.792543e-06 ; 0.353382 -3.792543e-06 7.098500e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 525 - ND2_Lyso_2 CE2_Lyso_67 1 0.000000e+00 3.792543e-06 ; 0.353382 -3.792543e-06 7.098500e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 526 - ND2_Lyso_2 CG_Lyso_68 1 0.000000e+00 4.005045e-06 ; 0.354991 -4.005045e-06 4.156250e-05 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 14 533 - ND2_Lyso_2 OD1_Lyso_68 1 0.000000e+00 8.444664e-07 ; 0.311804 -8.444664e-07 1.250457e-03 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 14 534 - ND2_Lyso_2 ND2_Lyso_68 1 0.000000e+00 2.728253e-06 ; 0.343814 -2.728253e-06 1.032887e-03 0.000000e+00 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 14 535 C_Lyso_2 CG1_Lyso_3 1 0.000000e+00 2.218294e-05 ; 0.409419 -2.218294e-05 9.990752e-01 9.996295e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 20 C_Lyso_2 CG2_Lyso_3 1 0.000000e+00 2.676970e-05 ; 0.415882 -2.676970e-05 9.957328e-01 9.781819e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 15 21 C_Lyso_2 CD_Lyso_3 1 0.000000e+00 2.160523e-05 ; 0.408520 -2.160523e-05 7.972346e-02 3.492597e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 15 22 @@ -8672,16 +8677,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_2 N_Lyso_4 1 0.000000e+00 9.518452e-07 ; 0.314930 -9.518452e-07 1.000000e+00 9.846337e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 25 C_Lyso_2 CA_Lyso_4 1 0.000000e+00 4.315063e-06 ; 0.357203 -4.315063e-06 1.000000e+00 8.909801e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 26 C_Lyso_2 CB_Lyso_4 1 0.000000e+00 1.293975e-05 ; 0.391436 -1.293975e-05 7.365124e-01 2.460342e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 27 - C_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.391423e-06 ; 0.340059 -2.391423e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 29 - C_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.391423e-06 ; 0.340059 -2.391423e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 30 + C_Lyso_2 CG_Lyso_4 1 0.000000e+00 1.614193e-06 ; 0.329101 -1.614193e-06 0.000000e+00 5.206289e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 28 + C_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.153025e-06 ; 0.337096 -2.153025e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 29 + C_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.153025e-06 ; 0.337096 -2.153025e-06 7.906000e-04 9.660895e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 30 + C_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.895374e-06 ; 0.333535 -1.895374e-06 0.000000e+00 6.211327e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 31 + C_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.895374e-06 ; 0.333535 -1.895374e-06 0.000000e+00 6.211327e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 32 + C_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.480573e-06 ; 0.326740 -1.480573e-06 0.000000e+00 2.854924e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 33 C_Lyso_2 C_Lyso_4 1 3.203482e-03 1.563880e-05 ; 0.411873 1.640519e-01 9.829350e-01 4.183575e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 34 + C_Lyso_2 O_Lyso_4 1 0.000000e+00 5.350346e-07 ; 0.300169 -5.350346e-07 0.000000e+00 3.270757e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 15 35 C_Lyso_2 N_Lyso_5 1 1.977177e-03 3.694112e-06 ; 0.350949 2.645581e-01 1.000000e+00 6.153115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 36 C_Lyso_2 CA_Lyso_5 1 4.970656e-03 2.540515e-05 ; 0.415035 2.431339e-01 9.999854e-01 9.292452e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 37 C_Lyso_2 CB_Lyso_5 1 4.606773e-03 2.042788e-05 ; 0.405326 2.597230e-01 9.967458e-01 6.731110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 38 C_Lyso_2 CG_Lyso_5 1 6.037578e-03 5.552658e-05 ; 0.457727 1.641211e-01 2.135504e-01 9.077050e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 15 39 - C_Lyso_2 CD_Lyso_5 1 0.000000e+00 2.812539e-06 ; 0.344687 -2.812539e-06 8.443375e-04 1.447030e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 40 - C_Lyso_2 OE1_Lyso_5 1 0.000000e+00 7.273689e-07 ; 0.307950 -7.273689e-07 8.176700e-04 5.983850e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 15 41 - C_Lyso_2 OE2_Lyso_5 1 0.000000e+00 7.273689e-07 ; 0.307950 -7.273689e-07 8.176700e-04 5.983850e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 15 42 C_Lyso_2 C_Lyso_5 1 8.012628e-03 5.030436e-05 ; 0.429509 3.190688e-01 6.684652e-01 3.102000e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 15 43 C_Lyso_2 N_Lyso_6 1 3.122300e-03 7.168339e-06 ; 0.363210 3.399935e-01 9.998749e-01 4.034750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 15 45 C_Lyso_2 CA_Lyso_6 1 9.423061e-03 6.529114e-05 ; 0.436627 3.399928e-01 9.998617e-01 1.445025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 15 46 @@ -8703,13 +8710,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 N_Lyso_4 1 0.000000e+00 1.044341e-06 ; 0.317373 -1.044341e-06 1.000000e+00 8.080006e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 16 25 O_Lyso_2 CA_Lyso_4 1 0.000000e+00 3.157191e-06 ; 0.348023 -3.157191e-06 9.999110e-01 6.345723e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 26 O_Lyso_2 CB_Lyso_4 1 0.000000e+00 3.514190e-05 ; 0.425421 -3.514190e-05 3.349780e-02 2.528015e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 27 + O_Lyso_2 CG_Lyso_4 1 0.000000e+00 9.030979e-07 ; 0.313553 -9.030979e-07 0.000000e+00 1.301211e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 28 + O_Lyso_2 CD1_Lyso_4 1 0.000000e+00 2.197672e-06 ; 0.337673 -2.197672e-06 0.000000e+00 1.475129e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 29 + O_Lyso_2 CD2_Lyso_4 1 0.000000e+00 2.197672e-06 ; 0.337673 -2.197672e-06 0.000000e+00 1.475129e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 30 + O_Lyso_2 CE1_Lyso_4 1 0.000000e+00 1.731676e-06 ; 0.331034 -1.731676e-06 0.000000e+00 1.194107e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 31 + O_Lyso_2 CE2_Lyso_4 1 0.000000e+00 1.731676e-06 ; 0.331034 -1.731676e-06 0.000000e+00 1.194107e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 32 + O_Lyso_2 CZ_Lyso_4 1 0.000000e+00 1.423216e-06 ; 0.325666 -1.423216e-06 0.000000e+00 8.188521e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 33 O_Lyso_2 C_Lyso_4 1 1.391399e-03 2.680715e-06 ; 0.352750 1.805481e-01 9.764636e-01 3.025665e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 34 O_Lyso_2 O_Lyso_4 1 2.086946e-03 1.290381e-05 ; 0.428418 8.438101e-02 5.393006e-01 1.063313e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 16 35 O_Lyso_2 N_Lyso_5 1 4.377591e-04 1.996992e-07 ; 0.277453 2.399022e-01 1.000000e+00 9.888815e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 16 36 O_Lyso_2 CA_Lyso_5 1 1.026927e-03 1.193013e-06 ; 0.324228 2.209906e-01 1.000000e+00 1.422945e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 37 O_Lyso_2 CB_Lyso_5 1 1.040688e-03 1.166445e-06 ; 0.322298 2.321224e-01 1.000000e+00 1.148576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 38 O_Lyso_2 CG_Lyso_5 1 3.145169e-03 1.475513e-05 ; 0.409151 1.676042e-01 3.851265e-01 1.530875e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 39 - O_Lyso_2 CD_Lyso_5 1 0.000000e+00 1.191581e-06 ; 0.320881 -1.191581e-06 2.337575e-04 4.184657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 40 + O_Lyso_2 CD_Lyso_5 1 0.000000e+00 9.617016e-07 ; 0.315200 -9.617016e-07 2.337575e-04 4.184657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 40 O_Lyso_2 OE1_Lyso_5 1 1.357397e-03 5.958967e-06 ; 0.404648 7.730053e-02 4.741299e-02 1.071270e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 16 41 O_Lyso_2 OE2_Lyso_5 1 1.357397e-03 5.958967e-06 ; 0.404648 7.730053e-02 4.741299e-02 1.071270e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 16 42 O_Lyso_2 C_Lyso_5 1 1.702110e-03 2.130337e-06 ; 0.328279 3.399908e-01 9.998228e-01 1.283227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 43 @@ -8718,7 +8731,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 CA_Lyso_6 1 1.901819e-03 2.659496e-06 ; 0.334404 3.400000e-01 1.000000e+00 6.988400e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 16 46 O_Lyso_2 CB_Lyso_6 1 9.372531e-04 6.459149e-07 ; 0.297203 3.399996e-01 9.999927e-01 1.010875e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 47 O_Lyso_2 CG_Lyso_6 1 1.720388e-03 2.423760e-06 ; 0.334819 3.052834e-01 5.127135e-01 1.375890e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 16 48 - O_Lyso_2 C_Lyso_6 1 0.000000e+00 1.169155e-06 ; 0.320373 -1.169155e-06 9.611500e-05 4.300000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 16 51 O_Lyso_2 O_Lyso_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 52 O_Lyso_2 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 60 O_Lyso_2 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 71 @@ -8842,7 +8854,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_2 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 735 O_Lyso_2 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 746 O_Lyso_2 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 757 - O_Lyso_2 CB_Lyso_97 1 0.000000e+00 1.605115e-06 ; 0.328947 -1.605115e-06 7.263775e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 16 760 O_Lyso_2 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 762 O_Lyso_2 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 767 O_Lyso_2 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 16 772 @@ -8935,24 +8946,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_3 CD_Lyso_3 1 0.000000e+00 1.199105e-05 ; 0.388960 -1.199105e-05 9.481939e-01 9.416591e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 17 22 N_Lyso_3 CA_Lyso_4 1 0.000000e+00 3.945893e-06 ; 0.354551 -3.945893e-06 1.000000e+00 9.999434e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 26 N_Lyso_3 CB_Lyso_4 1 0.000000e+00 5.106329e-06 ; 0.362251 -5.106329e-06 5.375499e-01 1.992445e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 27 - N_Lyso_3 CG_Lyso_4 1 0.000000e+00 9.400932e-07 ; 0.314604 -9.400932e-07 2.579875e-04 1.012649e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 28 + N_Lyso_3 CG_Lyso_4 1 0.000000e+00 5.435826e-07 ; 0.300565 -5.435826e-07 2.579875e-04 1.012649e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 28 N_Lyso_3 CD1_Lyso_4 1 0.000000e+00 7.063164e-07 ; 0.307197 -7.063164e-07 4.106690e-03 2.761878e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 29 N_Lyso_3 CD2_Lyso_4 1 0.000000e+00 7.063164e-07 ; 0.307197 -7.063164e-07 4.106690e-03 2.761878e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 30 - N_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.401297e-06 ; 0.350190 -3.401297e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 31 - N_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.401297e-06 ; 0.350190 -3.401297e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 32 + N_Lyso_3 CE1_Lyso_4 1 0.000000e+00 1.763394e-06 ; 0.331535 -1.763394e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 31 + N_Lyso_3 CE2_Lyso_4 1 0.000000e+00 1.763394e-06 ; 0.331535 -1.763394e-06 1.182500e-06 4.360287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 32 N_Lyso_3 C_Lyso_4 1 2.040028e-03 1.049963e-05 ; 0.415518 9.909187e-02 2.208319e-01 3.280604e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 34 + N_Lyso_3 O_Lyso_4 1 0.000000e+00 1.947374e-07 ; 0.275923 -1.947374e-07 0.000000e+00 1.299258e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 17 35 N_Lyso_3 N_Lyso_5 1 3.772912e-03 1.326096e-05 ; 0.389927 2.683604e-01 4.557022e-01 2.606160e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 17 36 N_Lyso_3 CA_Lyso_5 1 1.271994e-02 1.412730e-04 ; 0.472348 2.863197e-01 3.559552e-01 1.269967e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 37 + N_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.774113e-06 ; 0.353238 -3.774113e-06 0.000000e+00 1.715542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 39 N_Lyso_3 N_Lyso_6 1 3.050939e-03 1.190820e-05 ; 0.396797 1.954163e-01 6.190388e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 17 45 N_Lyso_3 CA_Lyso_6 1 1.306980e-02 1.370298e-04 ; 0.467833 3.116469e-01 5.795005e-01 3.921750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 17 46 N_Lyso_3 CB_Lyso_6 1 5.730991e-03 2.425009e-05 ; 0.402174 3.385993e-01 9.734068e-01 8.282250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 47 N_Lyso_3 CG_Lyso_6 1 1.799924e-03 7.139381e-06 ; 0.397864 1.134456e-01 1.278472e-02 7.289500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 17 48 - N_Lyso_3 CE1_Lyso_67 1 0.000000e+00 2.807102e-06 ; 0.344631 -2.807102e-06 5.145000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 525 - N_Lyso_3 CE2_Lyso_67 1 0.000000e+00 2.807102e-06 ; 0.344631 -2.807102e-06 5.145000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 17 526 N_Lyso_3 CA_Lyso_97 1 2.921860e-02 2.879228e-04 ; 0.463023 7.412809e-01 3.253569e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 17 759 N_Lyso_3 CB_Lyso_97 1 2.038973e-02 8.119347e-05 ; 0.398124 1.280094e+00 3.705305e-01 2.498250e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 17 760 - N_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.687919e-06 ; 0.330328 -1.687919e-06 5.109000e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1243 - N_Lyso_3 CE3_Lyso_158 1 0.000000e+00 1.980500e-06 ; 0.334758 -1.980500e-06 1.373300e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1244 N_Lyso_3 CZ2_Lyso_158 1 1.563328e-02 4.682334e-05 ; 0.379666 1.304902e+00 4.144450e-01 1.306375e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1245 N_Lyso_3 CZ3_Lyso_158 1 1.227096e-02 3.478830e-05 ; 0.376206 1.082092e+00 1.515642e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1246 N_Lyso_3 CH2_Lyso_158 1 9.941316e-03 1.725022e-05 ; 0.346650 1.432297e+00 7.366363e-01 2.783750e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 17 1247 @@ -8968,8 +8977,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 N_Lyso_5 1 0.000000e+00 3.329825e-06 ; 0.349571 -3.329825e-06 1.000000e+00 4.454944e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 18 36 CA_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.092757e-05 ; 0.407436 -2.092757e-05 9.999808e-01 4.220988e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 37 CA_Lyso_3 CB_Lyso_5 1 7.448096e-03 1.642484e-04 ; 0.529553 8.443632e-02 5.086343e-01 1.001783e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 38 - CA_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.946858e-05 ; 0.429557 -3.946858e-05 7.753750e-05 1.242374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 39 + CA_Lyso_3 CG_Lyso_5 1 0.000000e+00 2.525879e-05 ; 0.413874 -2.525879e-05 7.753750e-05 1.242374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 39 + CA_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.443631e-06 ; 0.358078 -4.443631e-06 0.000000e+00 8.030987e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 40 + CA_Lyso_3 OE1_Lyso_5 1 0.000000e+00 3.827678e-06 ; 0.353653 -3.827678e-06 0.000000e+00 3.564447e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 18 41 + CA_Lyso_3 OE2_Lyso_5 1 0.000000e+00 3.827678e-06 ; 0.353653 -3.827678e-06 0.000000e+00 3.564447e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 18 42 CA_Lyso_3 C_Lyso_5 1 1.083106e-02 1.332826e-04 ; 0.480489 2.200436e-01 8.955605e-01 1.297766e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 43 + CA_Lyso_3 O_Lyso_5 1 0.000000e+00 2.195115e-06 ; 0.337641 -2.195115e-06 0.000000e+00 2.302743e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 18 44 CA_Lyso_3 N_Lyso_6 1 4.979207e-03 1.822978e-05 ; 0.392588 3.399999e-01 9.999986e-01 1.246387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 18 45 CA_Lyso_3 CA_Lyso_6 1 6.651894e-03 4.167010e-05 ; 0.429352 2.654643e-01 9.999977e-01 6.046737e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 46 CA_Lyso_3 CB_Lyso_6 1 1.919388e-03 3.493853e-06 ; 0.349427 2.636095e-01 1.000000e+00 6.266467e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 18 47 @@ -8988,7 +9001,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 CE1_Lyso_67 1 7.035779e-03 3.743378e-05 ; 0.417823 3.305984e-01 8.345086e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 525 CA_Lyso_3 CE2_Lyso_67 1 7.035779e-03 3.743378e-05 ; 0.417823 3.305984e-01 8.345086e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 526 CA_Lyso_3 CZ_Lyso_67 1 7.652023e-03 4.453654e-05 ; 0.424121 3.286822e-01 8.042983e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 18 527 - CA_Lyso_3 OD1_Lyso_68 1 0.000000e+00 6.492774e-06 ; 0.369575 -6.492774e-06 3.617000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 18 534 CA_Lyso_3 CB_Lyso_71 1 9.482199e-03 2.997115e-04 ; 0.562297 7.499886e-02 6.100885e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 18 557 CA_Lyso_3 CG1_Lyso_71 1 1.742453e-02 3.201853e-04 ; 0.513697 2.370613e-01 1.379570e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 18 558 CA_Lyso_3 CG2_Lyso_71 1 1.742453e-02 3.201853e-04 ; 0.513697 2.370613e-01 1.379570e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 18 559 @@ -8999,10 +9011,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_3 CB_Lyso_100 1 1.220694e-01 4.077298e-03 ; 0.567494 9.136526e-01 7.084898e-02 1.724500e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 18 775 CA_Lyso_3 CG2_Lyso_100 1 4.886852e-02 9.941294e-04 ; 0.522479 6.005588e-01 1.723624e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 18 777 CA_Lyso_3 CD_Lyso_100 1 2.955838e-02 5.749879e-04 ; 0.518597 3.798768e-01 6.364227e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 18 778 - CA_Lyso_3 CA_Lyso_101 1 0.000000e+00 9.265553e-05 ; 0.461218 -9.265553e-05 6.968000e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 18 782 - CA_Lyso_3 CB_Lyso_101 1 0.000000e+00 3.210921e-05 ; 0.422233 -3.210921e-05 1.075445e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 18 783 - CA_Lyso_3 ND2_Lyso_101 1 0.000000e+00 2.219593e-05 ; 0.409439 -2.219593e-05 9.910000e-06 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 18 786 - CA_Lyso_3 CE2_Lyso_158 1 0.000000e+00 1.381658e-05 ; 0.393580 -1.381658e-05 7.701775e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1243 CA_Lyso_3 CE3_Lyso_158 1 2.045229e-02 2.891163e-04 ; 0.491724 3.617024e-01 5.862875e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1244 CA_Lyso_3 CZ2_Lyso_158 1 5.337612e-02 5.321666e-04 ; 0.463927 1.338401e+00 4.821134e-01 2.486250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1245 CA_Lyso_3 CZ3_Lyso_158 1 4.459878e-02 3.720351e-04 ; 0.450343 1.336602e+00 4.782131e-01 2.497425e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 18 1246 @@ -9016,15 +9024,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CE2_Lyso_4 1 0.000000e+00 2.908504e-05 ; 0.418767 -2.908504e-05 9.876407e-02 3.285624e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 32 CB_Lyso_3 CZ_Lyso_4 1 0.000000e+00 2.555556e-05 ; 0.414277 -2.555556e-05 5.402989e-02 1.580833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 33 CB_Lyso_3 C_Lyso_4 1 0.000000e+00 4.211086e-05 ; 0.431883 -4.211086e-05 7.007426e-01 7.651538e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 34 - CB_Lyso_3 N_Lyso_5 1 0.000000e+00 7.174854e-06 ; 0.372664 -7.174854e-06 7.749725e-04 1.381250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 36 - CB_Lyso_3 CA_Lyso_5 1 0.000000e+00 6.206899e-05 ; 0.446073 -6.206899e-05 9.140425e-04 2.273001e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 37 + CB_Lyso_3 O_Lyso_4 1 0.000000e+00 4.265478e-06 ; 0.356860 -4.265478e-06 0.000000e+00 3.576591e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 35 + CB_Lyso_3 N_Lyso_5 1 0.000000e+00 6.456795e-06 ; 0.369404 -6.456795e-06 7.749725e-04 1.381250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 36 + CB_Lyso_3 CA_Lyso_5 1 0.000000e+00 5.750853e-05 ; 0.443246 -5.750853e-05 9.140425e-04 2.273001e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 37 + CB_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.495892e-05 ; 0.413462 -2.495892e-05 0.000000e+00 1.046462e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 38 + CB_Lyso_3 CG_Lyso_5 1 0.000000e+00 2.849057e-05 ; 0.418047 -2.849057e-05 0.000000e+00 1.208768e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 39 + CB_Lyso_3 CD_Lyso_5 1 0.000000e+00 7.658798e-06 ; 0.374697 -7.658798e-06 0.000000e+00 2.802890e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 40 + CB_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.270079e-06 ; 0.338587 -2.270079e-06 0.000000e+00 1.275521e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 19 41 + CB_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.270079e-06 ; 0.338587 -2.270079e-06 0.000000e+00 1.275521e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 19 42 + CB_Lyso_3 C_Lyso_5 1 0.000000e+00 7.068437e-06 ; 0.372200 -7.068437e-06 0.000000e+00 2.547219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 43 + CB_Lyso_3 O_Lyso_5 1 0.000000e+00 4.047817e-06 ; 0.355305 -4.047817e-06 0.000000e+00 3.679720e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 44 CB_Lyso_3 N_Lyso_6 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 7.746197e-03 2.035217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 45 CB_Lyso_3 CA_Lyso_6 1 2.143749e-02 5.417526e-04 ; 0.541715 2.120736e-01 9.042430e-01 1.527537e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 46 CB_Lyso_3 CB_Lyso_6 1 7.885102e-03 6.634025e-05 ; 0.450985 2.343028e-01 9.972705e-01 1.098375e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 47 CB_Lyso_3 CG_Lyso_6 1 1.382717e-02 2.381867e-04 ; 0.508195 2.006731e-01 5.997038e-01 1.261587e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 48 CB_Lyso_3 SD_Lyso_6 1 8.562601e-03 7.629638e-05 ; 0.455320 2.402412e-01 6.853665e-01 6.733390e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 19 49 CB_Lyso_3 CE_Lyso_6 1 0.000000e+00 8.395728e-06 ; 0.377576 -8.395728e-06 1.988522e-02 1.345953e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 50 - CB_Lyso_3 N_Lyso_7 1 0.000000e+00 8.763490e-06 ; 0.378928 -8.763490e-06 5.162100e-04 1.266275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 19 53 + CB_Lyso_3 O_Lyso_6 1 0.000000e+00 4.209778e-06 ; 0.356469 -4.209778e-06 0.000000e+00 1.574462e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 19 52 CB_Lyso_3 CA_Lyso_7 1 1.848709e-02 6.426018e-04 ; 0.571275 1.329644e-01 1.861269e-02 8.587675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 54 CB_Lyso_3 CB_Lyso_7 1 2.130863e-02 4.913542e-04 ; 0.533507 2.310236e-01 1.228251e-01 1.102317e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 19 55 CB_Lyso_3 CG_Lyso_7 1 2.089497e-02 4.287225e-04 ; 0.523226 2.545935e-01 7.430384e-01 5.538347e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 56 @@ -9035,13 +9051,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CE1_Lyso_67 1 3.829428e-03 1.108003e-05 ; 0.377486 3.308774e-01 8.390006e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 525 CB_Lyso_3 CE2_Lyso_67 1 3.829428e-03 1.108003e-05 ; 0.377486 3.308774e-01 8.390006e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 526 CB_Lyso_3 CZ_Lyso_67 1 3.842954e-03 1.117533e-05 ; 0.377803 3.303771e-01 8.309626e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 527 - CB_Lyso_3 CA_Lyso_68 1 0.000000e+00 1.412472e-04 ; 0.477711 -1.412472e-04 7.550000e-07 7.800000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 531 - CB_Lyso_3 CG_Lyso_68 1 0.000000e+00 1.660390e-05 ; 0.399654 -1.660390e-05 2.428600e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 19 533 CB_Lyso_3 CA_Lyso_71 1 1.068620e-02 3.177923e-04 ; 0.556613 8.983446e-02 8.116590e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 556 CB_Lyso_3 CB_Lyso_71 1 2.713300e-02 5.574313e-04 ; 0.523338 3.301752e-01 8.277412e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 19 557 CB_Lyso_3 CG1_Lyso_71 1 9.013916e-03 6.074575e-05 ; 0.434611 3.343883e-01 8.976423e-01 1.424000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 558 CB_Lyso_3 CG2_Lyso_71 1 9.013916e-03 6.074575e-05 ; 0.434611 3.343883e-01 8.976423e-01 1.424000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 19 559 - CB_Lyso_3 C_Lyso_96 1 0.000000e+00 2.134419e-05 ; 0.408106 -2.134419e-05 1.550000e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 756 CB_Lyso_3 N_Lyso_97 1 2.264101e-02 2.319738e-04 ; 0.466041 5.524496e-01 1.387119e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 19 758 CB_Lyso_3 CA_Lyso_97 1 4.191970e-02 2.929434e-04 ; 0.437248 1.499660e+00 9.984650e-01 9.908525e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 19 759 CB_Lyso_3 CB_Lyso_97 1 1.713913e-02 5.547370e-05 ; 0.384606 1.323824e+00 9.980446e-01 2.532182e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 760 @@ -9052,15 +9065,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_3 CG1_Lyso_100 1 8.907857e-02 1.717206e-03 ; 0.517815 1.155218e+00 2.108520e-01 2.498100e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 19 776 CB_Lyso_3 CG2_Lyso_100 1 5.367531e-02 4.868565e-04 ; 0.456672 1.479409e+00 9.112266e-01 5.211425e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 777 CB_Lyso_3 CD_Lyso_100 1 4.434975e-02 3.905216e-04 ; 0.454422 1.259150e+00 3.371002e-01 2.496150e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 19 778 - CB_Lyso_3 C_Lyso_100 1 0.000000e+00 2.165814e-05 ; 0.408603 -2.165814e-05 1.317000e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 779 - CB_Lyso_3 N_Lyso_101 1 0.000000e+00 8.496411e-06 ; 0.377952 -8.496411e-06 5.025275e-04 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 19 781 CB_Lyso_3 CA_Lyso_101 1 9.588486e-02 3.081480e-03 ; 0.563856 7.459000e-01 3.322132e-02 1.632175e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 19 782 CB_Lyso_3 CB_Lyso_101 1 4.243338e-02 9.540121e-04 ; 0.531261 4.718472e-01 9.639942e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 19 783 CB_Lyso_3 CD1_Lyso_104 1 0.000000e+00 1.549525e-06 ; 0.327982 -1.549525e-06 1.235460e-03 2.477862e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 808 CB_Lyso_3 CD2_Lyso_104 1 0.000000e+00 1.549525e-06 ; 0.327982 -1.549525e-06 1.235460e-03 2.477862e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 809 CB_Lyso_3 CE1_Lyso_104 1 3.572735e-03 4.477881e-05 ; 0.481961 7.126382e-02 1.692619e-02 1.226960e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 810 CB_Lyso_3 CE2_Lyso_104 1 3.572735e-03 4.477881e-05 ; 0.481961 7.126382e-02 1.692619e-02 1.226960e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 811 - CB_Lyso_3 CZ_Lyso_104 1 0.000000e+00 5.645831e-06 ; 0.365295 -5.645831e-06 7.586925e-04 1.247710e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 812 + CB_Lyso_3 CZ_Lyso_104 1 0.000000e+00 4.852155e-06 ; 0.360713 -4.852155e-06 7.586925e-04 1.247710e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 812 CB_Lyso_3 CZ2_Lyso_158 1 4.636371e-02 5.939769e-04 ; 0.483725 9.047462e-01 6.805665e-02 1.213075e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1245 CB_Lyso_3 CZ3_Lyso_158 1 4.120293e-02 4.804279e-04 ; 0.476193 8.834215e-01 6.181001e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1246 CB_Lyso_3 CH2_Lyso_158 1 5.012781e-02 4.797055e-04 ; 0.460768 1.309552e+00 4.806905e-01 1.300747e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 19 1247 @@ -9074,12 +9085,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CE1_Lyso_4 1 0.000000e+00 5.195533e-06 ; 0.362774 -5.195533e-06 2.318637e-03 1.862668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 31 CG1_Lyso_3 CE2_Lyso_4 1 0.000000e+00 5.195533e-06 ; 0.362774 -5.195533e-06 2.318637e-03 1.862668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 32 CG1_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.737157e-06 ; 0.352949 -3.737157e-06 1.779710e-03 1.289799e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 33 + CG1_Lyso_3 C_Lyso_4 1 0.000000e+00 6.176372e-06 ; 0.368040 -6.176372e-06 0.000000e+00 1.901601e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 34 + CG1_Lyso_3 O_Lyso_4 1 0.000000e+00 3.288328e-06 ; 0.349206 -3.288328e-06 0.000000e+00 1.200510e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 35 + CG1_Lyso_3 N_Lyso_5 1 0.000000e+00 3.218690e-06 ; 0.348583 -3.218690e-06 0.000000e+00 4.250471e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 36 + CG1_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.589441e-05 ; 0.414732 -2.589441e-05 0.000000e+00 9.071385e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 37 + CG1_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.373179e-05 ; 0.393378 -1.373179e-05 0.000000e+00 4.983737e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 38 + CG1_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.935002e-05 ; 0.404784 -1.935002e-05 0.000000e+00 5.598222e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 39 + CG1_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.447425e-06 ; 0.358104 -4.447425e-06 0.000000e+00 2.002790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 40 + CG1_Lyso_3 OE1_Lyso_5 1 0.000000e+00 1.795308e-06 ; 0.332031 -1.795308e-06 0.000000e+00 1.034555e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 20 41 + CG1_Lyso_3 OE2_Lyso_5 1 0.000000e+00 1.795308e-06 ; 0.332031 -1.795308e-06 0.000000e+00 1.034555e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 20 42 + CG1_Lyso_3 C_Lyso_5 1 0.000000e+00 3.454756e-06 ; 0.350645 -3.454756e-06 0.000000e+00 1.295566e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 43 + CG1_Lyso_3 O_Lyso_5 1 0.000000e+00 4.107487e-06 ; 0.355739 -4.107487e-06 0.000000e+00 1.756746e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 44 + CG1_Lyso_3 N_Lyso_6 1 0.000000e+00 3.743442e-06 ; 0.352998 -3.743442e-06 0.000000e+00 1.624407e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 45 CG1_Lyso_3 CA_Lyso_6 1 1.047124e-02 1.967131e-04 ; 0.515592 1.393488e-01 1.165711e-01 7.980992e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 46 CG1_Lyso_3 CB_Lyso_6 1 6.743191e-03 4.978796e-05 ; 0.441275 2.283214e-01 4.709672e-01 5.819897e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 47 CG1_Lyso_3 CG_Lyso_6 1 6.133319e-03 5.945702e-05 ; 0.461762 1.581714e-01 1.475811e-01 7.033905e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 48 CG1_Lyso_3 SD_Lyso_6 1 3.800703e-03 1.595551e-05 ; 0.401644 2.263378e-01 3.291491e-01 4.225657e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 20 49 CG1_Lyso_3 CE_Lyso_6 1 0.000000e+00 5.731915e-06 ; 0.365756 -5.731915e-06 1.943098e-02 9.874987e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 20 50 - CG1_Lyso_3 C_Lyso_6 1 0.000000e+00 9.493440e-06 ; 0.381463 -9.493440e-06 5.512000e-05 5.156425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 51 CG1_Lyso_3 N_Lyso_7 1 2.656287e-03 2.011750e-05 ; 0.443149 8.768313e-02 7.787445e-03 1.055625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 20 53 CG1_Lyso_3 CA_Lyso_7 1 1.771553e-02 3.888243e-04 ; 0.529135 2.017879e-01 6.997863e-02 6.508975e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 54 CG1_Lyso_3 CB_Lyso_7 1 1.332140e-02 1.642032e-04 ; 0.480624 2.701830e-01 2.609404e-01 7.959450e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 20 55 @@ -9091,7 +9113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CE1_Lyso_67 1 3.803605e-03 1.205188e-05 ; 0.383245 3.001071e-01 4.641050e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 525 CG1_Lyso_3 CE2_Lyso_67 1 3.803605e-03 1.205188e-05 ; 0.383245 3.001071e-01 4.641050e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 526 CG1_Lyso_3 CZ_Lyso_67 1 3.516473e-03 1.057945e-05 ; 0.379950 2.922075e-01 3.986572e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 20 527 - CG1_Lyso_3 OD1_Lyso_68 1 0.000000e+00 2.315775e-06 ; 0.339150 -2.315775e-06 5.439600e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 20 534 CG1_Lyso_3 CA_Lyso_71 1 1.662583e-02 3.589615e-04 ; 0.527688 1.925126e-01 5.853984e-02 1.475000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 556 CG1_Lyso_3 CB_Lyso_71 1 1.538640e-02 1.912444e-04 ; 0.481292 3.094746e-01 5.557769e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 20 557 CG1_Lyso_3 CG1_Lyso_71 1 4.579072e-03 1.660159e-05 ; 0.391948 3.157514e-01 6.271268e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 20 558 @@ -9102,8 +9123,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_3 CB_Lyso_97 1 6.613776e-03 1.013948e-05 ; 0.339569 1.078508e+00 9.960381e-01 7.649222e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 20 760 CG1_Lyso_3 C_Lyso_97 1 3.673170e-02 2.459387e-04 ; 0.434141 1.371498e+00 5.598124e-01 3.965400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 20 761 CG1_Lyso_3 O_Lyso_97 1 1.518361e-02 4.457615e-05 ; 0.378403 1.292968e+00 3.927057e-01 4.997425e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 20 762 - CG1_Lyso_3 N_Lyso_98 1 0.000000e+00 5.370075e-06 ; 0.363774 -5.370075e-06 5.053750e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 20 763 - CG1_Lyso_3 CA_Lyso_98 1 0.000000e+00 3.420353e-05 ; 0.424462 -3.420353e-05 6.886100e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 764 CG1_Lyso_3 CA_Lyso_100 1 7.398744e-02 1.074284e-03 ; 0.493924 1.273905e+00 3.603208e-01 2.500125e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 774 CG1_Lyso_3 CB_Lyso_100 1 2.813356e-02 1.330349e-04 ; 0.409691 1.487387e+00 9.446455e-01 1.033395e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 20 775 CG1_Lyso_3 CG1_Lyso_100 1 4.991146e-02 4.829512e-04 ; 0.461619 1.289547e+00 3.866871e-01 2.496725e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 20 776 @@ -9133,26 +9152,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 CE1_Lyso_4 1 4.509763e-04 5.784189e-07 ; 0.329621 8.790325e-02 1.404689e-01 2.588065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 31 CG2_Lyso_3 CE2_Lyso_4 1 4.509763e-04 5.784189e-07 ; 0.329621 8.790325e-02 1.404689e-01 2.588065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 32 CG2_Lyso_3 CZ_Lyso_4 1 8.393726e-04 1.646445e-06 ; 0.353806 1.069799e-01 1.412641e-01 1.803032e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 33 - CG2_Lyso_3 C_Lyso_4 1 0.000000e+00 8.638631e-06 ; 0.378475 -8.638631e-06 1.542000e-05 4.114206e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 34 + CG2_Lyso_3 C_Lyso_4 1 0.000000e+00 5.360979e-06 ; 0.363723 -5.360979e-06 1.542000e-05 4.114206e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 34 + CG2_Lyso_3 O_Lyso_4 1 0.000000e+00 3.422217e-06 ; 0.350369 -3.422217e-06 0.000000e+00 2.637605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 35 + CG2_Lyso_3 N_Lyso_5 1 0.000000e+00 3.342700e-06 ; 0.349683 -3.342700e-06 0.000000e+00 1.170931e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 36 + CG2_Lyso_3 CA_Lyso_5 1 0.000000e+00 2.457209e-05 ; 0.412924 -2.457209e-05 0.000000e+00 2.021402e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 37 + CG2_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.500684e-05 ; 0.396300 -1.500684e-05 0.000000e+00 1.104704e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 38 + CG2_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.848154e-05 ; 0.403238 -1.848154e-05 0.000000e+00 1.148048e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 39 + CG2_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.316336e-06 ; 0.357212 -4.316336e-06 0.000000e+00 4.398932e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 40 + CG2_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.020260e-06 ; 0.335313 -2.020260e-06 0.000000e+00 2.063762e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 21 41 + CG2_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.020260e-06 ; 0.335313 -2.020260e-06 0.000000e+00 2.063762e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 21 42 + CG2_Lyso_3 C_Lyso_5 1 0.000000e+00 4.043984e-06 ; 0.355277 -4.043984e-06 0.000000e+00 3.236135e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 43 + CG2_Lyso_3 O_Lyso_5 1 0.000000e+00 5.496406e-06 ; 0.364480 -5.496406e-06 0.000000e+00 3.872166e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 44 + CG2_Lyso_3 N_Lyso_6 1 0.000000e+00 1.361575e-06 ; 0.324467 -1.361575e-06 0.000000e+00 6.946875e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 45 CG2_Lyso_3 CA_Lyso_6 1 8.271293e-03 1.380161e-04 ; 0.505506 1.239244e-01 2.269573e-01 2.090794e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 46 CG2_Lyso_3 CB_Lyso_6 1 3.897795e-03 2.011287e-05 ; 0.415696 1.888443e-01 5.293775e-01 1.398296e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 47 CG2_Lyso_3 CG_Lyso_6 1 4.974168e-03 4.122004e-05 ; 0.449847 1.500626e-01 3.115832e-01 1.735822e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 48 CG2_Lyso_3 SD_Lyso_6 1 2.221211e-03 6.255129e-06 ; 0.375786 1.971893e-01 4.178456e-01 9.399628e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 21 49 CG2_Lyso_3 CE_Lyso_6 1 0.000000e+00 7.204935e-06 ; 0.372794 -7.204935e-06 2.354039e-02 1.461502e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 50 - CG2_Lyso_3 C_Lyso_6 1 0.000000e+00 7.278242e-06 ; 0.373109 -7.278242e-06 5.065500e-05 1.733712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 51 + CG2_Lyso_3 C_Lyso_6 1 0.000000e+00 4.859759e-06 ; 0.360760 -4.859759e-06 5.065500e-05 1.733712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 51 + CG2_Lyso_3 O_Lyso_6 1 0.000000e+00 1.622287e-06 ; 0.329239 -1.622287e-06 0.000000e+00 2.410547e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 52 CG2_Lyso_3 N_Lyso_7 1 2.149350e-03 1.497424e-05 ; 0.437025 7.712750e-02 6.355970e-03 4.424775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 21 53 CG2_Lyso_3 CA_Lyso_7 1 1.356863e-02 2.597859e-04 ; 0.517226 1.771725e-01 4.990241e-02 1.650045e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 54 CG2_Lyso_3 CB_Lyso_7 1 1.155680e-02 1.315495e-04 ; 0.474288 2.538203e-01 2.310037e-01 1.747632e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 55 CG2_Lyso_3 CG_Lyso_7 1 5.167494e-03 2.898488e-05 ; 0.421517 2.303184e-01 5.571293e-01 6.625092e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 56 CG2_Lyso_3 CD1_Lyso_7 1 1.704692e-03 3.669265e-06 ; 0.359326 1.979943e-01 2.013005e-01 4.458735e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 57 CG2_Lyso_3 CD2_Lyso_7 1 1.704692e-03 3.669265e-06 ; 0.359326 1.979943e-01 2.013005e-01 4.458735e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 21 58 - CG2_Lyso_3 CG_Lyso_67 1 0.000000e+00 6.944446e-06 ; 0.371652 -6.944446e-06 6.682750e-05 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 522 CG2_Lyso_3 CD1_Lyso_67 1 7.263471e-03 5.223759e-05 ; 0.439346 2.524906e-01 1.856464e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 523 CG2_Lyso_3 CD2_Lyso_67 1 7.263471e-03 5.223759e-05 ; 0.439346 2.524906e-01 1.856464e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 524 CG2_Lyso_3 CE1_Lyso_67 1 2.874891e-03 6.274818e-06 ; 0.360161 3.292923e-01 8.137976e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 525 CG2_Lyso_3 CE2_Lyso_67 1 2.874891e-03 6.274818e-06 ; 0.360161 3.292923e-01 8.137976e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 526 CG2_Lyso_3 CZ_Lyso_67 1 2.627605e-03 5.275024e-06 ; 0.355176 3.272168e-01 7.819365e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 21 527 - CG2_Lyso_3 CB_Lyso_68 1 0.000000e+00 1.613018e-05 ; 0.398691 -1.613018e-05 1.050700e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 21 532 CG2_Lyso_3 OD1_Lyso_68 1 1.375882e-03 2.830002e-06 ; 0.356616 1.672306e-01 3.598912e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 21 534 CG2_Lyso_3 CA_Lyso_71 1 1.247968e-02 2.362015e-04 ; 0.516234 1.648406e-01 3.437143e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 556 CG2_Lyso_3 CB_Lyso_71 1 1.073270e-02 9.045772e-05 ; 0.451117 3.183555e-01 6.593521e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 21 557 @@ -9163,7 +9192,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 CB_Lyso_97 1 1.445799e-02 3.715425e-05 ; 0.370098 1.406524e+00 7.489423e-01 1.308100e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 21 760 CG2_Lyso_3 C_Lyso_97 1 2.205547e-02 9.621115e-05 ; 0.404220 1.264001e+00 3.445643e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 761 CG2_Lyso_3 O_Lyso_97 1 7.967324e-03 1.237504e-05 ; 0.340308 1.282385e+00 3.743827e-01 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 21 762 - CG2_Lyso_3 N_Lyso_98 1 0.000000e+00 2.837548e-06 ; 0.344941 -2.837548e-06 9.066800e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 21 763 CG2_Lyso_3 CA_Lyso_98 1 2.114611e-02 3.976057e-04 ; 0.515668 2.811566e-01 4.075515e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 764 CG2_Lyso_3 CA_Lyso_100 1 7.427071e-02 1.065368e-03 ; 0.492924 1.294420e+00 3.952891e-01 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 774 CG2_Lyso_3 CB_Lyso_100 1 2.691070e-02 1.277229e-04 ; 0.409943 1.417493e+00 6.890127e-01 5.279750e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 775 @@ -9174,22 +9202,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_3 N_Lyso_101 1 2.219213e-02 1.121957e-04 ; 0.414282 1.097392e+00 1.624035e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 21 781 CG2_Lyso_3 CA_Lyso_101 1 6.333883e-02 7.753291e-04 ; 0.480068 1.293582e+00 3.937961e-01 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 21 782 CG2_Lyso_3 CB_Lyso_101 1 4.139292e-02 3.643866e-04 ; 0.454401 1.175519e+00 2.310907e-01 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 21 783 - CG2_Lyso_3 CG_Lyso_101 1 0.000000e+00 4.765437e-06 ; 0.360171 -4.765437e-06 1.082535e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 784 CG2_Lyso_3 ND2_Lyso_101 1 1.332883e-02 1.034523e-04 ; 0.444964 4.293227e-01 7.956015e-03 5.031050e-04 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 21 786 - CG2_Lyso_3 CB_Lyso_104 1 0.000000e+00 1.499118e-05 ; 0.396266 -1.499118e-05 1.488150e-04 7.283800e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 21 806 - CG2_Lyso_3 CG_Lyso_104 1 0.000000e+00 8.886219e-07 ; 0.313131 -8.886219e-07 5.125025e-04 1.660925e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 807 + CG2_Lyso_3 CG_Lyso_104 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 5.125025e-04 1.660925e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 807 CG2_Lyso_3 CD1_Lyso_104 1 6.858318e-03 3.819888e-05 ; 0.421023 3.078396e-01 3.250121e-02 8.096745e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 808 CG2_Lyso_3 CD2_Lyso_104 1 6.858318e-03 3.819888e-05 ; 0.421023 3.078396e-01 3.250121e-02 8.096745e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 809 CG2_Lyso_3 CE1_Lyso_104 1 2.485640e-03 7.933477e-06 ; 0.383711 1.946942e-01 6.447414e-02 2.676971e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 810 CG2_Lyso_3 CE2_Lyso_104 1 2.485640e-03 7.933477e-06 ; 0.383711 1.946942e-01 6.447414e-02 2.676971e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 811 CG2_Lyso_3 CZ_Lyso_104 1 0.000000e+00 4.484801e-05 ; 0.434155 -4.484801e-05 1.045763e-02 3.371658e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 812 - CG2_Lyso_3 CZ2_Lyso_158 1 0.000000e+00 5.424936e-06 ; 0.364082 -5.424936e-06 4.207575e-04 1.207500e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1245 CG2_Lyso_3 CZ3_Lyso_158 1 5.012058e-03 3.806446e-05 ; 0.443354 1.649881e-01 2.412170e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1246 CG2_Lyso_3 CH2_Lyso_158 1 1.410269e-02 8.428487e-05 ; 0.425998 5.899218e-01 1.642806e-02 4.121325e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 21 1247 CD_Lyso_3 C_Lyso_3 1 0.000000e+00 2.620730e-06 ; 0.342664 -2.620730e-06 8.518441e-01 9.507596e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 23 CD_Lyso_3 O_Lyso_3 1 0.000000e+00 1.469676e-06 ; 0.326539 -1.469676e-06 3.970195e-01 2.372925e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 24 CD_Lyso_3 N_Lyso_4 1 0.000000e+00 4.771947e-05 ; 0.436407 -4.771947e-05 2.624835e-01 2.459409e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 22 25 CD_Lyso_3 CA_Lyso_4 1 0.000000e+00 8.934752e-05 ; 0.459822 -8.934752e-05 2.137599e-01 1.602228e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 26 + CD_Lyso_3 CB_Lyso_4 1 0.000000e+00 6.833934e-06 ; 0.371155 -6.833934e-06 0.000000e+00 2.343541e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 27 + CD_Lyso_3 CG_Lyso_4 1 0.000000e+00 1.631523e-06 ; 0.329394 -1.631523e-06 0.000000e+00 6.787152e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 28 + CD_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.199132e-06 ; 0.348406 -3.199132e-06 0.000000e+00 1.280462e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 29 + CD_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.199132e-06 ; 0.348406 -3.199132e-06 0.000000e+00 1.280462e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 30 + CD_Lyso_3 CE1_Lyso_4 1 0.000000e+00 3.868364e-06 ; 0.353965 -3.868364e-06 0.000000e+00 1.164675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 31 + CD_Lyso_3 CE2_Lyso_4 1 0.000000e+00 3.868364e-06 ; 0.353965 -3.868364e-06 0.000000e+00 1.164675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 32 + CD_Lyso_3 CZ_Lyso_4 1 0.000000e+00 2.727583e-06 ; 0.343807 -2.727583e-06 0.000000e+00 8.137360e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 33 + CD_Lyso_3 C_Lyso_4 1 0.000000e+00 3.012260e-06 ; 0.346663 -3.012260e-06 0.000000e+00 3.324630e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 34 + CD_Lyso_3 O_Lyso_4 1 0.000000e+00 1.730238e-06 ; 0.331011 -1.730238e-06 0.000000e+00 4.097754e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 35 + CD_Lyso_3 N_Lyso_5 1 0.000000e+00 1.410726e-06 ; 0.325427 -1.410726e-06 0.000000e+00 9.343965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 22 36 + CD_Lyso_3 CA_Lyso_5 1 0.000000e+00 1.536784e-05 ; 0.397086 -1.536784e-05 0.000000e+00 3.032977e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 37 + CD_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.067243e-05 ; 0.385202 -1.067243e-05 0.000000e+00 2.731347e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 38 + CD_Lyso_3 CG_Lyso_5 1 0.000000e+00 1.284893e-05 ; 0.391206 -1.284893e-05 0.000000e+00 3.632703e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 39 + CD_Lyso_3 CD_Lyso_5 1 0.000000e+00 4.005890e-06 ; 0.354997 -4.005890e-06 0.000000e+00 1.987419e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 40 + CD_Lyso_3 OE1_Lyso_5 1 0.000000e+00 1.958999e-06 ; 0.334454 -1.958999e-06 0.000000e+00 1.255676e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 22 41 + CD_Lyso_3 OE2_Lyso_5 1 0.000000e+00 1.958999e-06 ; 0.334454 -1.958999e-06 0.000000e+00 1.255676e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 22 42 + CD_Lyso_3 C_Lyso_5 1 0.000000e+00 2.494780e-06 ; 0.341260 -2.494780e-06 0.000000e+00 8.167632e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 22 43 + CD_Lyso_3 O_Lyso_5 1 0.000000e+00 2.358401e-06 ; 0.339666 -2.358401e-06 0.000000e+00 1.425664e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 22 44 CD_Lyso_3 CA_Lyso_6 1 1.039963e-02 1.547451e-04 ; 0.495945 1.747265e-01 2.468706e-01 8.556280e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 46 CD_Lyso_3 CB_Lyso_6 1 3.059786e-03 1.149694e-05 ; 0.394290 2.035822e-01 3.503109e-01 6.968240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 47 CD_Lyso_3 CG_Lyso_6 1 4.053607e-03 2.226679e-05 ; 0.420052 1.844869e-01 3.244768e-01 9.320332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 22 48 @@ -9208,7 +9251,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_3 CB_Lyso_71 1 1.031727e-02 8.518089e-05 ; 0.449569 3.124118e-01 5.880927e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 22 557 CD_Lyso_3 CG1_Lyso_71 1 3.031417e-03 7.265559e-06 ; 0.365823 3.162004e-01 6.325687e-01 9.250000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 22 558 CD_Lyso_3 CG2_Lyso_71 1 3.031417e-03 7.265559e-06 ; 0.365823 3.162004e-01 6.325687e-01 9.250000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 22 559 - CD_Lyso_3 OH_Lyso_88 1 0.000000e+00 2.118514e-06 ; 0.336643 -2.118514e-06 1.000047e-03 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 22 691 CD_Lyso_3 O_Lyso_93 1 2.520355e-03 1.239873e-05 ; 0.412401 1.280814e-01 2.041945e-03 2.226575e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 22 728 CD_Lyso_3 CA_Lyso_96 1 3.902339e-02 7.821544e-04 ; 0.521188 4.867404e-01 1.031041e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 748 CD_Lyso_3 CB_Lyso_96 1 1.563753e-02 2.210350e-04 ; 0.491717 2.765765e-01 3.992107e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 749 @@ -9233,10 +9275,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_3 CA_Lyso_101 1 1.619317e-02 5.952953e-05 ; 0.392856 1.101213e+00 4.130838e-01 2.863270e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 782 CD_Lyso_3 CB_Lyso_101 1 1.343511e-02 3.730960e-05 ; 0.374912 1.209490e+00 3.902635e-01 1.659130e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 783 CD_Lyso_3 CG_Lyso_101 1 2.389869e-02 1.354564e-04 ; 0.422251 1.054116e+00 1.664507e-01 1.427097e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 784 - CD_Lyso_3 OD1_Lyso_101 1 0.000000e+00 2.453629e-06 ; 0.340788 -2.453629e-06 1.591750e-05 1.020700e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 22 785 CD_Lyso_3 ND2_Lyso_101 1 1.338733e-02 5.700490e-05 ; 0.402596 7.859874e-01 1.988859e-01 5.721347e-03 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 22 786 - CD_Lyso_3 C_Lyso_101 1 0.000000e+00 5.158492e-06 ; 0.362558 -5.158492e-06 6.163700e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 787 - CD_Lyso_3 CB_Lyso_104 1 0.000000e+00 4.820437e-06 ; 0.360515 -4.820437e-06 5.116950e-04 4.619750e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 806 + CD_Lyso_3 CA_Lyso_104 1 0.000000e+00 3.113668e-06 ; 0.347621 -3.113668e-06 0.000000e+00 1.743437e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 22 805 + CD_Lyso_3 CB_Lyso_104 1 0.000000e+00 3.449929e-06 ; 0.350605 -3.449929e-06 5.116950e-04 4.619750e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 22 806 + CD_Lyso_3 CG_Lyso_104 1 0.000000e+00 1.504382e-06 ; 0.327175 -1.504382e-06 0.000000e+00 7.390505e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 807 CD_Lyso_3 CD1_Lyso_104 1 0.000000e+00 1.245908e-05 ; 0.390203 -1.245908e-05 2.303000e-02 2.802798e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 808 CD_Lyso_3 CD2_Lyso_104 1 0.000000e+00 1.245908e-05 ; 0.390203 -1.245908e-05 2.303000e-02 2.802798e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 809 CD_Lyso_3 CE1_Lyso_104 1 0.000000e+00 1.954121e-05 ; 0.405116 -1.954121e-05 3.053160e-02 6.993839e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 22 810 @@ -9250,11 +9292,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_3 CD2_Lyso_4 1 0.000000e+00 2.107452e-05 ; 0.407674 -2.107452e-05 1.373775e-01 5.114740e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 30 C_Lyso_3 CE1_Lyso_4 1 0.000000e+00 1.846978e-06 ; 0.332817 -1.846978e-06 1.622717e-03 8.978815e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 31 C_Lyso_3 CE2_Lyso_4 1 0.000000e+00 1.846978e-06 ; 0.332817 -1.846978e-06 1.622717e-03 8.978815e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 32 + C_Lyso_3 CZ_Lyso_4 1 0.000000e+00 8.979273e-07 ; 0.313403 -8.979273e-07 0.000000e+00 9.023965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 33 C_Lyso_3 O_Lyso_4 1 0.000000e+00 3.526261e-06 ; 0.351245 -3.526261e-06 9.999955e-01 8.914198e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 23 35 C_Lyso_3 N_Lyso_5 1 0.000000e+00 8.430508e-07 ; 0.311761 -8.430508e-07 9.999900e-01 9.457389e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 23 36 C_Lyso_3 CA_Lyso_5 1 0.000000e+00 3.777707e-06 ; 0.353266 -3.777707e-06 1.000000e+00 7.563072e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 37 C_Lyso_3 CB_Lyso_5 1 0.000000e+00 1.381122e-05 ; 0.393568 -1.381122e-05 3.236487e-01 1.833870e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 38 + C_Lyso_3 CG_Lyso_5 1 0.000000e+00 5.606706e-06 ; 0.365084 -5.606706e-06 0.000000e+00 1.645483e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 39 + C_Lyso_3 CD_Lyso_5 1 0.000000e+00 3.107397e-06 ; 0.347563 -3.107397e-06 0.000000e+00 5.187995e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 40 + C_Lyso_3 OE1_Lyso_5 1 0.000000e+00 7.121261e-07 ; 0.307407 -7.121261e-07 0.000000e+00 2.187665e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 23 41 + C_Lyso_3 OE2_Lyso_5 1 0.000000e+00 7.121261e-07 ; 0.307407 -7.121261e-07 0.000000e+00 2.187665e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 23 42 C_Lyso_3 C_Lyso_5 1 3.498969e-03 1.508136e-05 ; 0.403413 2.029455e-01 9.918241e-01 1.997214e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 43 + C_Lyso_3 O_Lyso_5 1 0.000000e+00 4.369460e-07 ; 0.295145 -4.369460e-07 0.000000e+00 1.747165e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 23 44 C_Lyso_3 N_Lyso_6 1 1.876064e-03 2.635287e-06 ; 0.334655 3.338931e-01 1.000000e+00 1.620557e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 23 45 C_Lyso_3 CA_Lyso_6 1 4.403796e-03 1.569908e-05 ; 0.390848 3.088304e-01 9.999801e-01 2.624847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 46 C_Lyso_3 CB_Lyso_6 1 2.497023e-03 4.945732e-06 ; 0.354379 3.151770e-01 9.999901e-01 2.323112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 23 47 @@ -9268,25 +9316,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_3 CG_Lyso_7 1 9.779110e-03 7.119570e-05 ; 0.440243 3.358032e-01 9.224182e-01 6.215350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 23 56 C_Lyso_3 CD1_Lyso_7 1 5.669814e-03 2.674370e-05 ; 0.409520 3.005081e-01 4.677000e-01 4.895975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 57 C_Lyso_3 CD2_Lyso_7 1 5.669814e-03 2.674370e-05 ; 0.409520 3.005081e-01 4.677000e-01 4.895975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 58 - C_Lyso_3 CD_Lyso_29 1 0.000000e+00 9.475623e-06 ; 0.381403 -9.475623e-06 2.010000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 23 242 C_Lyso_3 CD1_Lyso_67 1 5.665016e-03 2.803092e-05 ; 0.412800 2.862232e-01 3.552950e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 523 C_Lyso_3 CD2_Lyso_67 1 5.665016e-03 2.803092e-05 ; 0.412800 2.862232e-01 3.552950e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 524 C_Lyso_3 CE1_Lyso_67 1 1.904568e-03 2.739937e-06 ; 0.335988 3.309728e-01 8.405435e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 525 C_Lyso_3 CE2_Lyso_67 1 1.904568e-03 2.739937e-06 ; 0.335988 3.309728e-01 8.405435e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 526 C_Lyso_3 CZ_Lyso_67 1 1.985400e-03 2.961361e-06 ; 0.338019 3.327705e-01 8.701290e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 23 527 - C_Lyso_3 CB_Lyso_97 1 0.000000e+00 4.993168e-06 ; 0.361575 -4.993168e-06 7.811300e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 23 760 O_Lyso_3 O_Lyso_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 24 O_Lyso_3 CB_Lyso_4 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999873e-01 9.999695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 27 O_Lyso_3 CG_Lyso_4 1 0.000000e+00 2.369459e-06 ; 0.339798 -2.369459e-06 1.443267e-03 3.792642e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 28 - O_Lyso_3 CD1_Lyso_4 1 0.000000e+00 3.019970e-06 ; 0.346737 -3.019970e-06 3.276250e-04 2.018164e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 29 - O_Lyso_3 CD2_Lyso_4 1 0.000000e+00 3.019970e-06 ; 0.346737 -3.019970e-06 3.276250e-04 2.018164e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 30 + O_Lyso_3 CD1_Lyso_4 1 0.000000e+00 2.518692e-06 ; 0.341532 -2.518692e-06 0.000000e+00 2.075410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 29 + O_Lyso_3 CD2_Lyso_4 1 0.000000e+00 2.518692e-06 ; 0.341532 -2.518692e-06 0.000000e+00 2.075410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 30 + O_Lyso_3 CE1_Lyso_4 1 0.000000e+00 6.883920e-07 ; 0.306539 -6.883920e-07 0.000000e+00 3.618840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 31 + O_Lyso_3 CE2_Lyso_4 1 0.000000e+00 6.883920e-07 ; 0.306539 -6.883920e-07 0.000000e+00 3.618840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 32 + O_Lyso_3 CZ_Lyso_4 1 0.000000e+00 3.735299e-07 ; 0.291313 -3.735299e-07 0.000000e+00 1.148267e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 33 O_Lyso_3 C_Lyso_4 1 0.000000e+00 3.911179e-07 ; 0.292433 -3.911179e-07 9.999998e-01 9.773991e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 34 O_Lyso_3 O_Lyso_4 1 0.000000e+00 1.811869e-06 ; 0.332285 -1.811869e-06 1.000000e+00 8.516813e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 24 35 O_Lyso_3 N_Lyso_5 1 0.000000e+00 1.731803e-06 ; 0.331036 -1.731803e-06 9.999673e-01 5.915144e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 36 O_Lyso_3 CA_Lyso_5 1 0.000000e+00 4.094049e-06 ; 0.355642 -4.094049e-06 9.996313e-01 4.546412e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 24 37 - O_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.853531e-06 ; 0.345103 -2.853531e-06 3.855775e-04 1.944303e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 38 - O_Lyso_3 OE1_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 41 - O_Lyso_3 OE2_Lyso_5 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 42 + O_Lyso_3 CB_Lyso_5 1 0.000000e+00 2.447389e-06 ; 0.340716 -2.447389e-06 3.855775e-04 1.944303e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 38 + O_Lyso_3 CG_Lyso_5 1 0.000000e+00 3.732954e-06 ; 0.352916 -3.732954e-06 0.000000e+00 1.881320e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 24 39 + O_Lyso_3 CD_Lyso_5 1 0.000000e+00 5.153980e-07 ; 0.299235 -5.153980e-07 0.000000e+00 2.755606e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 40 + O_Lyso_3 OE1_Lyso_5 1 0.000000e+00 4.262865e-06 ; 0.356841 -4.262865e-06 0.000000e+00 4.847215e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 24 41 + O_Lyso_3 OE2_Lyso_5 1 0.000000e+00 4.262865e-06 ; 0.356841 -4.262865e-06 0.000000e+00 4.847215e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 24 42 O_Lyso_3 C_Lyso_5 1 1.722696e-03 3.443108e-06 ; 0.354914 2.154798e-01 9.535047e-01 1.508566e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 24 43 O_Lyso_3 O_Lyso_5 1 2.662703e-03 1.631153e-05 ; 0.427755 1.086653e-01 5.123817e-01 6.331124e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 24 44 O_Lyso_3 N_Lyso_6 1 5.550666e-04 2.660273e-07 ; 0.279746 2.895370e-01 1.000000e+00 3.804937e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 45 @@ -9304,7 +9355,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 CD1_Lyso_7 1 1.182785e-03 1.128498e-06 ; 0.313761 3.099207e-01 5.605681e-01 9.435475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 57 O_Lyso_3 CD2_Lyso_7 1 1.182785e-03 1.128498e-06 ; 0.313761 3.099207e-01 5.605681e-01 9.435475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 58 O_Lyso_3 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 60 - O_Lyso_3 N_Lyso_8 1 0.000000e+00 7.636702e-07 ; 0.309202 -7.636702e-07 3.012000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 24 61 O_Lyso_3 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 71 O_Lyso_3 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 79 O_Lyso_3 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 84 @@ -9334,7 +9384,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 224 O_Lyso_3 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 232 O_Lyso_3 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 236 - O_Lyso_3 CD_Lyso_29 1 0.000000e+00 1.650483e-06 ; 0.329712 -1.650483e-06 7.618600e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 242 O_Lyso_3 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 244 O_Lyso_3 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 248 O_Lyso_3 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 258 @@ -9399,8 +9448,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_3 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 551 O_Lyso_3 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 552 O_Lyso_3 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 554 - O_Lyso_3 CG1_Lyso_71 1 0.000000e+00 2.523266e-06 ; 0.341584 -2.523266e-06 1.710000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 558 - O_Lyso_3 CG2_Lyso_71 1 0.000000e+00 2.523266e-06 ; 0.341584 -2.523266e-06 1.710000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 24 559 O_Lyso_3 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 24 561 O_Lyso_3 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 566 O_Lyso_3 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 24 567 @@ -9525,40 +9572,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_4 CZ_Lyso_4 1 0.000000e+00 6.793662e-06 ; 0.370973 -6.793662e-06 8.144290e-03 2.159936e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 33 N_Lyso_4 CA_Lyso_5 1 0.000000e+00 4.335154e-06 ; 0.357342 -4.335154e-06 1.000000e+00 9.999366e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 37 N_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.795640e-06 ; 0.366093 -5.795640e-06 3.692993e-01 2.222643e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 38 - N_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.940950e-06 ; 0.345972 -2.940950e-06 1.383882e-03 1.247529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 39 + N_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.918269e-06 ; 0.345749 -2.918269e-06 1.383882e-03 1.247529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 39 N_Lyso_4 C_Lyso_5 1 2.221164e-03 1.110411e-05 ; 0.413508 1.110753e-01 3.730684e-01 4.400841e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 43 + N_Lyso_4 O_Lyso_5 1 0.000000e+00 2.369470e-07 ; 0.280471 -2.369470e-07 0.000000e+00 1.983335e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 25 44 N_Lyso_4 N_Lyso_6 1 3.719645e-03 1.161445e-05 ; 0.382310 2.978135e-01 8.055036e-01 2.613657e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 25 45 N_Lyso_4 CA_Lyso_6 1 1.290477e-02 1.294723e-04 ; 0.464413 3.215615e-01 8.227280e-01 1.690347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 46 N_Lyso_4 CB_Lyso_6 1 8.509592e-03 6.357889e-05 ; 0.442148 2.847375e-01 3.452809e-01 9.687000e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 47 - N_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.957468e-06 ; 0.354638 -3.957468e-06 1.038150e-03 1.712985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 48 - N_Lyso_4 N_Lyso_7 1 0.000000e+00 8.805182e-07 ; 0.312892 -8.805182e-07 1.385705e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 25 53 + N_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.773275e-06 ; 0.353232 -3.773275e-06 1.038150e-03 1.712985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 48 + N_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.927466e-06 ; 0.345839 -2.927466e-06 0.000000e+00 2.237652e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 25 50 N_Lyso_4 CA_Lyso_7 1 5.722358e-03 6.898932e-05 ; 0.478852 1.186610e-01 1.413437e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 54 N_Lyso_4 CB_Lyso_7 1 6.665029e-03 5.178874e-05 ; 0.445047 2.144414e-01 8.927102e-02 1.237300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 25 55 N_Lyso_4 CG_Lyso_7 1 7.790526e-03 8.245715e-05 ; 0.468573 1.840116e-01 4.970608e-02 4.164375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 25 56 - N_Lyso_4 CD_Lyso_29 1 0.000000e+00 2.905519e-06 ; 0.345622 -2.905519e-06 9.776900e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 25 242 N_Lyso_4 CG_Lyso_67 1 1.858888e-03 9.041580e-06 ; 0.411622 9.554374e-02 9.059117e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 522 N_Lyso_4 CD1_Lyso_67 1 3.016746e-03 7.015570e-06 ; 0.363988 3.243057e-01 7.393380e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 523 N_Lyso_4 CD2_Lyso_67 1 3.016746e-03 7.015570e-06 ; 0.363988 3.243057e-01 7.393380e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 524 N_Lyso_4 CE1_Lyso_67 1 9.564530e-04 6.892594e-07 ; 0.299424 3.318063e-01 8.541324e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 525 N_Lyso_4 CE2_Lyso_67 1 9.564530e-04 6.892594e-07 ; 0.299424 3.318063e-01 8.541324e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 526 N_Lyso_4 CZ_Lyso_67 1 1.520394e-03 1.746147e-06 ; 0.323609 3.309568e-01 8.402835e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 25 527 - N_Lyso_4 OD1_Lyso_68 1 0.000000e+00 6.598351e-07 ; 0.305459 -6.598351e-07 1.240475e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 25 534 - N_Lyso_4 ND2_Lyso_68 1 0.000000e+00 1.807061e-06 ; 0.332211 -1.807061e-06 3.925475e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 25 535 CA_Lyso_4 CE1_Lyso_4 1 0.000000e+00 1.746936e-05 ; 0.401350 -1.746936e-05 9.999920e-01 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 31 CA_Lyso_4 CE2_Lyso_4 1 0.000000e+00 1.746936e-05 ; 0.401350 -1.746936e-05 9.999920e-01 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 32 CA_Lyso_4 CZ_Lyso_4 1 0.000000e+00 1.594554e-05 ; 0.398309 -1.594554e-05 1.000000e+00 9.994725e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 33 CA_Lyso_4 CB_Lyso_5 1 0.000000e+00 5.292880e-05 ; 0.440191 -5.292880e-05 9.999892e-01 9.999959e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 38 CA_Lyso_4 CG_Lyso_5 1 0.000000e+00 7.058798e-05 ; 0.450880 -7.058798e-05 5.507977e-01 8.616241e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 39 CA_Lyso_4 CD_Lyso_5 1 0.000000e+00 4.649602e-05 ; 0.435463 -4.649602e-05 4.306647e-02 5.623411e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 40 - CA_Lyso_4 OE1_Lyso_5 1 0.000000e+00 3.591131e-06 ; 0.351778 -3.591131e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 41 - CA_Lyso_4 OE2_Lyso_5 1 0.000000e+00 3.591131e-06 ; 0.351778 -3.591131e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 42 + CA_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.060670e-06 ; 0.335867 -2.060670e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 41 + CA_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.060670e-06 ; 0.335867 -2.060670e-06 7.332500e-05 9.366502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 26 42 CA_Lyso_4 C_Lyso_5 1 0.000000e+00 1.018275e-05 ; 0.383697 -1.018275e-05 9.999808e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 43 CA_Lyso_4 O_Lyso_5 1 0.000000e+00 6.638140e-05 ; 0.448577 -6.638140e-05 3.632599e-02 7.220475e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 44 CA_Lyso_4 N_Lyso_6 1 0.000000e+00 3.643381e-06 ; 0.352202 -3.643381e-06 1.000000e+00 4.038077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 45 CA_Lyso_4 CA_Lyso_6 1 0.000000e+00 2.231176e-05 ; 0.409617 -2.231176e-05 1.000000e+00 3.796248e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 46 CA_Lyso_4 CB_Lyso_6 1 8.822794e-03 1.589712e-04 ; 0.512018 1.224147e-01 9.736125e-01 9.233567e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 47 CA_Lyso_4 CG_Lyso_6 1 0.000000e+00 2.317148e-05 ; 0.410909 -2.317148e-05 2.323625e-03 1.142187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 48 + CA_Lyso_4 SD_Lyso_6 1 0.000000e+00 7.119792e-06 ; 0.372425 -7.119792e-06 0.000000e+00 1.769298e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 26 49 + CA_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.711620e-05 ; 0.400667 -1.711620e-05 0.000000e+00 4.021404e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 26 50 CA_Lyso_4 C_Lyso_6 1 1.049651e-02 1.491577e-04 ; 0.492153 1.846650e-01 5.771990e-01 1.652286e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 51 + CA_Lyso_4 O_Lyso_6 1 0.000000e+00 2.355962e-06 ; 0.339636 -2.355962e-06 0.000000e+00 2.359640e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 52 CA_Lyso_4 N_Lyso_7 1 7.271421e-03 4.081701e-05 ; 0.421571 3.238452e-01 9.992532e-01 1.964765e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 53 CA_Lyso_4 CA_Lyso_7 1 1.174497e-02 1.378826e-04 ; 0.476734 2.501119e-01 9.999293e-01 8.124402e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 54 CA_Lyso_4 CB_Lyso_7 1 7.178799e-03 5.116618e-05 ; 0.438687 2.518028e-01 9.997893e-01 7.863198e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 55 @@ -9575,7 +9623,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_4 CZ_Lyso_8 1 5.452600e-03 5.149795e-05 ; 0.459760 1.443302e-01 2.316291e-02 6.228300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 67 CA_Lyso_4 NH1_Lyso_8 1 2.161472e-03 1.010559e-05 ; 0.408917 1.155787e-01 1.601932e-02 1.732832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 68 CA_Lyso_4 NH2_Lyso_8 1 2.161472e-03 1.010559e-05 ; 0.408917 1.155787e-01 1.601932e-02 1.732832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 26 69 - CA_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.366253e-04 ; 0.476388 -1.366253e-04 1.197500e-06 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 238 CA_Lyso_4 CB_Lyso_29 1 2.322496e-02 6.669211e-04 ; 0.553376 2.021973e-01 7.053206e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 239 CA_Lyso_4 CG1_Lyso_29 1 1.736470e-02 2.803064e-04 ; 0.502722 2.689315e-01 2.547315e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 26 240 CA_Lyso_4 CG2_Lyso_29 1 7.385935e-03 1.257279e-04 ; 0.507190 1.084724e-01 1.161797e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 26 241 @@ -9594,7 +9641,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_4 CE1_Lyso_67 1 1.101851e-03 8.927024e-07 ; 0.305326 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 525 CA_Lyso_4 CE2_Lyso_67 1 1.101851e-03 8.927024e-07 ; 0.305326 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 526 CA_Lyso_4 CZ_Lyso_67 1 1.603265e-03 1.891179e-06 ; 0.325053 3.397955e-01 9.960732e-01 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 26 527 - CA_Lyso_4 CA_Lyso_68 1 0.000000e+00 1.002746e-04 ; 0.464265 -1.002746e-04 4.506250e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 531 CA_Lyso_4 OD1_Lyso_68 1 2.969386e-03 1.961874e-05 ; 0.433179 1.123576e-01 1.251983e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 26 534 CA_Lyso_4 ND2_Lyso_68 1 6.102472e-03 7.311085e-05 ; 0.478350 1.273414e-01 1.670392e-02 5.012500e-06 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 26 535 CA_Lyso_4 CB_Lyso_71 1 2.095357e-02 6.275225e-04 ; 0.557265 1.749148e-01 4.172416e-02 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 26 557 @@ -9605,14 +9651,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CB_Lyso_5 1 0.000000e+00 1.595126e-05 ; 0.398321 -1.595126e-05 9.932921e-01 5.153387e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 38 CB_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.813732e-05 ; 0.417613 -2.813732e-05 5.041148e-01 1.526829e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 39 CB_Lyso_4 CD_Lyso_5 1 0.000000e+00 1.841537e-05 ; 0.403118 -1.841537e-05 2.332574e-02 8.630425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 40 - CB_Lyso_4 OE1_Lyso_5 1 0.000000e+00 2.001763e-06 ; 0.335056 -2.001763e-06 5.419125e-04 2.390245e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 41 - CB_Lyso_4 OE2_Lyso_5 1 0.000000e+00 2.001763e-06 ; 0.335056 -2.001763e-06 5.419125e-04 2.390245e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 42 + CB_Lyso_4 OE1_Lyso_5 1 0.000000e+00 1.752165e-06 ; 0.331358 -1.752165e-06 1.232500e-06 2.336097e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 41 + CB_Lyso_4 OE2_Lyso_5 1 0.000000e+00 1.752165e-06 ; 0.331358 -1.752165e-06 1.232500e-06 2.336097e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 27 42 CB_Lyso_4 C_Lyso_5 1 0.000000e+00 9.802026e-05 ; 0.463386 -9.802026e-05 2.299145e-02 5.501698e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 43 - CB_Lyso_4 CA_Lyso_7 1 0.000000e+00 2.153317e-05 ; 0.408406 -2.153317e-05 4.174625e-04 1.309941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 54 + CB_Lyso_4 O_Lyso_5 1 0.000000e+00 1.893474e-06 ; 0.333507 -1.893474e-06 0.000000e+00 2.182189e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 44 + CB_Lyso_4 N_Lyso_6 1 0.000000e+00 2.993489e-06 ; 0.346483 -2.993489e-06 0.000000e+00 7.844907e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 45 + CB_Lyso_4 CA_Lyso_6 1 0.000000e+00 2.516024e-05 ; 0.413739 -2.516024e-05 0.000000e+00 1.092337e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 46 + CB_Lyso_4 CB_Lyso_6 1 0.000000e+00 1.108533e-05 ; 0.386422 -1.108533e-05 0.000000e+00 5.510064e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 47 + CB_Lyso_4 CG_Lyso_6 1 0.000000e+00 1.639532e-05 ; 0.399233 -1.639532e-05 0.000000e+00 7.211524e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 48 + CB_Lyso_4 SD_Lyso_6 1 0.000000e+00 9.010451e-06 ; 0.379806 -9.010451e-06 0.000000e+00 2.243849e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 27 49 + CB_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.496190e-05 ; 0.396201 -1.496190e-05 0.000000e+00 4.689122e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 50 + CB_Lyso_4 C_Lyso_6 1 0.000000e+00 3.429540e-06 ; 0.350431 -3.429540e-06 0.000000e+00 1.968349e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 51 + CB_Lyso_4 O_Lyso_6 1 0.000000e+00 3.077126e-06 ; 0.347279 -3.077126e-06 0.000000e+00 2.772866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 52 + CB_Lyso_4 N_Lyso_7 1 0.000000e+00 4.067688e-06 ; 0.355450 -4.067688e-06 0.000000e+00 2.892780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 53 + CB_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.550927e-05 ; 0.397389 -1.550927e-05 4.174625e-04 1.309941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 54 CB_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.345212e-04 ; 0.475772 -1.345212e-04 9.884865e-03 9.535962e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 55 - CB_Lyso_4 CG_Lyso_7 1 0.000000e+00 3.128414e-05 ; 0.421318 -3.128414e-05 4.412825e-04 1.826271e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 56 - CB_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.705472e-05 ; 0.400547 -1.705472e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 57 - CB_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.705472e-05 ; 0.400547 -1.705472e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 58 + CB_Lyso_4 CG_Lyso_7 1 0.000000e+00 2.553007e-05 ; 0.414242 -2.553007e-05 4.412825e-04 1.826271e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 56 + CB_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.093447e-05 ; 0.385982 -1.093447e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 57 + CB_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.093447e-05 ; 0.385982 -1.093447e-05 4.457250e-05 9.332917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 58 + CB_Lyso_4 O_Lyso_7 1 0.000000e+00 2.123779e-06 ; 0.336712 -2.123779e-06 0.000000e+00 2.046655e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 60 CB_Lyso_4 CB_Lyso_8 1 5.967712e-03 9.879737e-05 ; 0.504843 9.011775e-02 8.160955e-03 8.482550e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 63 CB_Lyso_4 CG_Lyso_8 1 1.129036e-02 1.544302e-04 ; 0.489032 2.063590e-01 1.011203e-01 1.906785e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 64 CB_Lyso_4 CD_Lyso_8 1 6.824664e-03 5.561382e-05 ; 0.448591 2.093726e-01 1.326785e-01 2.360910e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 65 @@ -9620,10 +9677,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CZ_Lyso_8 1 2.749250e-03 1.527816e-05 ; 0.420865 1.236794e-01 1.712131e-02 1.584717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 67 CB_Lyso_4 NH1_Lyso_8 1 6.918765e-04 1.235054e-06 ; 0.348292 9.689721e-02 1.605593e-02 2.488102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 68 CB_Lyso_4 NH2_Lyso_8 1 6.918765e-04 1.235054e-06 ; 0.348292 9.689721e-02 1.605593e-02 2.488102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 27 69 - CB_Lyso_4 CB_Lyso_29 1 0.000000e+00 3.368385e-05 ; 0.423921 -3.368385e-05 9.808375e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 239 CB_Lyso_4 CG1_Lyso_29 1 7.875029e-03 1.049973e-04 ; 0.486954 1.476612e-01 2.469619e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 240 CB_Lyso_4 CD_Lyso_29 1 1.030016e-02 8.975265e-05 ; 0.453629 2.955160e-01 4.248627e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 27 242 - CB_Lyso_4 CE_Lyso_60 1 0.000000e+00 1.743327e-05 ; 0.401281 -1.743327e-05 6.188525e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 467 CB_Lyso_4 CA_Lyso_64 1 1.492232e-02 1.742744e-04 ; 0.476321 3.194326e-01 6.731603e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 494 CB_Lyso_4 CB_Lyso_64 1 1.064318e-02 8.993093e-05 ; 0.451308 3.149008e-01 6.169453e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 495 CB_Lyso_4 CG_Lyso_64 1 4.070745e-03 1.255867e-05 ; 0.381544 3.298709e-01 8.229085e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 496 @@ -9638,8 +9693,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_4 CE1_Lyso_67 1 1.700695e-03 2.127976e-06 ; 0.328264 3.398021e-01 9.961989e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 525 CB_Lyso_4 CE2_Lyso_67 1 1.700695e-03 2.127976e-06 ; 0.328264 3.398021e-01 9.961989e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 526 CB_Lyso_4 CZ_Lyso_67 1 4.126535e-03 1.273329e-05 ; 0.381557 3.343263e-01 8.965711e-01 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 527 - CB_Lyso_4 CA_Lyso_68 1 0.000000e+00 3.374333e-05 ; 0.423984 -3.374333e-05 9.689125e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 27 531 - CB_Lyso_4 CB_Lyso_68 1 0.000000e+00 3.049674e-05 ; 0.420424 -3.049674e-05 2.440000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 27 532 CB_Lyso_4 CG_Lyso_68 1 5.210448e-03 4.110292e-05 ; 0.446169 1.651268e-01 3.456125e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 27 533 CB_Lyso_4 OD1_Lyso_68 1 2.025013e-03 5.717723e-06 ; 0.375952 1.792968e-01 4.539498e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 27 534 CB_Lyso_4 ND2_Lyso_68 1 5.466011e-03 3.039585e-05 ; 0.420911 2.457349e-01 1.630155e-01 6.840000e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 27 535 @@ -9651,9 +9704,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.798333e-05 ; 0.417422 -2.798333e-05 2.660208e-02 4.582162e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 38 CG_Lyso_4 CG_Lyso_5 1 3.057884e-03 2.604371e-05 ; 0.451905 8.975926e-02 1.765993e-01 3.139593e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 39 CG_Lyso_4 CD_Lyso_5 1 2.886063e-03 1.761012e-05 ; 0.427474 1.182468e-01 1.402216e-02 1.418882e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 40 - CG_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.324833e-07 ; 0.308129 -7.324833e-07 7.778025e-04 5.684250e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 41 - CG_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.324833e-07 ; 0.308129 -7.324833e-07 7.778025e-04 5.684250e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 42 - CG_Lyso_4 CA_Lyso_8 1 0.000000e+00 1.839087e-05 ; 0.403073 -1.839087e-05 9.916000e-05 3.658975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 62 + CG_Lyso_4 C_Lyso_5 1 0.000000e+00 1.954920e-06 ; 0.334396 -1.954920e-06 0.000000e+00 1.106716e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 43 + CG_Lyso_4 O_Lyso_5 1 0.000000e+00 7.560727e-07 ; 0.308944 -7.560727e-07 0.000000e+00 9.278208e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 44 + CG_Lyso_4 N_Lyso_6 1 0.000000e+00 4.776549e-07 ; 0.297344 -4.776549e-07 0.000000e+00 5.890982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 28 45 + CG_Lyso_4 CA_Lyso_6 1 0.000000e+00 5.739214e-06 ; 0.365795 -5.739214e-06 0.000000e+00 1.526805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 46 + CG_Lyso_4 CB_Lyso_6 1 0.000000e+00 2.592787e-06 ; 0.342358 -2.592787e-06 0.000000e+00 1.056146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 47 + CG_Lyso_4 CG_Lyso_6 1 0.000000e+00 3.097532e-06 ; 0.347471 -3.097532e-06 0.000000e+00 1.617925e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 48 + CG_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.067649e-06 ; 0.347190 -3.067649e-06 0.000000e+00 3.920765e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 28 49 + CG_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.579494e-06 ; 0.342211 -2.579494e-06 0.000000e+00 1.632778e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 50 + CG_Lyso_4 O_Lyso_6 1 0.000000e+00 9.748945e-07 ; 0.315558 -9.748945e-07 0.000000e+00 4.645052e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 52 + CG_Lyso_4 CB_Lyso_7 1 0.000000e+00 6.780967e-06 ; 0.370915 -6.780967e-06 0.000000e+00 2.286405e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 55 + CG_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.539098e-05 ; 0.397136 -1.539098e-05 0.000000e+00 4.654255e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 56 + CG_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.426412e-06 ; 0.364091 -5.426412e-06 0.000000e+00 3.798847e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 57 + CG_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.426412e-06 ; 0.364091 -5.426412e-06 0.000000e+00 3.798847e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 58 CG_Lyso_4 CB_Lyso_8 1 8.089134e-03 7.861498e-05 ; 0.461956 2.080840e-01 7.899179e-02 1.944725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 63 CG_Lyso_4 CG_Lyso_8 1 5.264340e-03 2.864181e-05 ; 0.419382 2.418952e-01 1.514053e-01 6.661200e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 64 CG_Lyso_4 CD_Lyso_8 1 2.344980e-03 5.570917e-06 ; 0.365285 2.467696e-01 1.662937e-01 1.179355e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 65 @@ -9664,9 +9727,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CG1_Lyso_29 1 6.976162e-03 5.466825e-05 ; 0.445677 2.225553e-01 1.043561e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 240 CG_Lyso_4 CD_Lyso_29 1 4.815246e-03 1.852173e-05 ; 0.395832 3.129648e-01 5.943843e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 28 242 CG_Lyso_4 CE_Lyso_60 1 2.748772e-03 2.268105e-05 ; 0.449525 8.328261e-02 7.155170e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 467 - CG_Lyso_4 NZ_Lyso_60 1 0.000000e+00 2.701540e-06 ; 0.343532 -2.701540e-06 1.108317e-03 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 28 468 - CG_Lyso_4 C_Lyso_63 1 0.000000e+00 2.912623e-06 ; 0.345693 -2.912623e-06 6.534800e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 491 - CG_Lyso_4 O_Lyso_63 1 0.000000e+00 1.398431e-06 ; 0.325190 -1.398431e-06 1.566750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 492 CG_Lyso_4 N_Lyso_64 1 2.728684e-03 1.280426e-05 ; 0.409167 1.453758e-01 2.363365e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 28 493 CG_Lyso_4 CA_Lyso_64 1 5.213837e-03 2.062541e-05 ; 0.397686 3.294977e-01 8.170198e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 494 CG_Lyso_4 CB_Lyso_64 1 3.831020e-03 1.115956e-05 ; 0.377910 3.287924e-01 8.060068e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 495 @@ -9675,7 +9735,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 OE1_Lyso_64 1 1.536110e-03 2.328273e-06 ; 0.338924 2.533673e-01 1.888048e-01 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 498 CG_Lyso_4 OE2_Lyso_64 1 1.536110e-03 2.328273e-06 ; 0.338924 2.533673e-01 1.888048e-01 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 28 499 CG_Lyso_4 C_Lyso_64 1 2.126327e-03 1.378872e-05 ; 0.431833 8.197395e-02 6.977237e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 500 - CG_Lyso_4 O_Lyso_64 1 0.000000e+00 1.109102e-06 ; 0.318968 -1.109102e-06 1.545725e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 501 CG_Lyso_4 CB_Lyso_67 1 7.727773e-03 4.605603e-05 ; 0.425800 3.241621e-01 7.372988e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 521 CG_Lyso_4 CG_Lyso_67 1 4.893561e-03 1.860920e-05 ; 0.395079 3.217084e-01 7.032952e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 522 CG_Lyso_4 CD1_Lyso_67 1 2.917313e-03 6.365236e-06 ; 0.360140 3.342655e-01 8.955232e-01 2.217500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 523 @@ -9683,7 +9742,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_4 CE1_Lyso_67 1 3.500598e-03 9.226578e-06 ; 0.371663 3.320350e-01 8.579001e-01 2.498500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 525 CG_Lyso_4 CE2_Lyso_67 1 3.500598e-03 9.226578e-06 ; 0.371663 3.320350e-01 8.579001e-01 2.498500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 526 CG_Lyso_4 CZ_Lyso_67 1 5.004424e-03 2.211025e-05 ; 0.405079 2.831748e-01 3.350530e-01 2.497750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 28 527 - CG_Lyso_4 CB_Lyso_68 1 0.000000e+00 8.560862e-06 ; 0.378190 -8.560862e-06 1.444300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 28 532 CG_Lyso_4 OD1_Lyso_68 1 1.539304e-03 4.473835e-06 ; 0.377769 1.324063e-01 1.841388e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 28 534 CG_Lyso_4 ND2_Lyso_68 1 2.645847e-03 1.360909e-05 ; 0.415474 1.285999e-01 1.711335e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 28 535 CG_Lyso_4 CB_Lyso_71 1 9.292716e-03 1.107755e-04 ; 0.477951 1.948865e-01 6.127602e-02 2.498750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 28 557 @@ -9698,9 +9756,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CD_Lyso_5 1 1.235037e-03 2.792670e-06 ; 0.362290 1.365465e-01 7.515366e-02 5.430437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 40 CD1_Lyso_4 OE1_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 29 41 CD1_Lyso_4 OE2_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 29 42 - CD1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.685783e-05 ; 0.400160 -1.685783e-05 4.717050e-04 3.178512e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 54 + CD1_Lyso_4 C_Lyso_5 1 0.000000e+00 2.339786e-06 ; 0.339441 -2.339786e-06 0.000000e+00 1.025838e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 43 + CD1_Lyso_4 O_Lyso_5 1 0.000000e+00 2.134004e-06 ; 0.336847 -2.134004e-06 0.000000e+00 9.675071e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 44 + CD1_Lyso_4 N_Lyso_6 1 0.000000e+00 9.054848e-07 ; 0.313622 -9.054848e-07 0.000000e+00 1.725234e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 45 + CD1_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.197556e-06 ; 0.380457 -9.197556e-06 0.000000e+00 4.387149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 46 + CD1_Lyso_4 CB_Lyso_6 1 0.000000e+00 5.077197e-06 ; 0.362078 -5.077197e-06 0.000000e+00 2.682526e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 47 + CD1_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.609198e-06 ; 0.365097 -5.609198e-06 0.000000e+00 3.127602e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 48 + CD1_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.783320e-06 ; 0.344387 -2.783320e-06 0.000000e+00 1.290475e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 29 49 + CD1_Lyso_4 CE_Lyso_6 1 0.000000e+00 5.625159e-06 ; 0.365184 -5.625159e-06 0.000000e+00 2.422966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 50 + CD1_Lyso_4 C_Lyso_6 1 0.000000e+00 2.905978e-06 ; 0.345627 -2.905978e-06 0.000000e+00 3.124355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 51 + CD1_Lyso_4 O_Lyso_6 1 0.000000e+00 9.550817e-07 ; 0.315019 -9.550817e-07 0.000000e+00 6.876220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 52 + CD1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.422280e-05 ; 0.394532 -1.422280e-05 3.681925e-04 2.591430e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 54 CD1_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.154132e-04 ; 0.469737 -1.154132e-04 5.830670e-03 2.948227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 55 - CD1_Lyso_4 N_Lyso_8 1 0.000000e+00 2.561099e-06 ; 0.342007 -2.561099e-06 1.495750e-05 6.587750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 61 + CD1_Lyso_4 CG_Lyso_7 1 0.000000e+00 6.511404e-06 ; 0.369663 -6.511404e-06 0.000000e+00 7.070072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 56 + CD1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 57 + CD1_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 58 CD1_Lyso_4 CA_Lyso_8 1 6.064367e-03 8.695194e-05 ; 0.492889 1.057381e-01 1.102250e-02 5.914300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 62 CD1_Lyso_4 CB_Lyso_8 1 7.041318e-03 5.158178e-05 ; 0.440697 2.402988e-01 1.468249e-01 7.884050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 63 CD1_Lyso_4 CG_Lyso_8 1 3.288379e-03 1.102242e-05 ; 0.386856 2.452601e-01 1.615331e-01 1.423040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 64 @@ -9709,15 +9779,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CZ_Lyso_8 1 1.371220e-03 2.248986e-06 ; 0.343410 2.090102e-01 8.041215e-02 1.375217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 67 CD1_Lyso_4 NH1_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 68 CD1_Lyso_4 NH2_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 29 69 - CD1_Lyso_4 CB_Lyso_13 1 0.000000e+00 8.835161e-06 ; 0.379185 -8.835161e-06 1.087950e-04 1.125000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 103 CD1_Lyso_4 CG_Lyso_13 1 6.981955e-03 9.983196e-05 ; 0.492662 1.220744e-01 1.509391e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 104 CD1_Lyso_4 CD1_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 105 CD1_Lyso_4 CD2_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 106 - CD1_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.645000e-05 ; 0.399344 -1.645000e-05 2.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 238 CD1_Lyso_4 CB_Lyso_29 1 1.040062e-02 1.013979e-04 ; 0.462198 2.667039e-01 2.440433e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 239 CD1_Lyso_4 CG1_Lyso_29 1 3.344003e-03 9.408577e-06 ; 0.375730 2.971319e-01 4.382812e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 240 CD1_Lyso_4 CD_Lyso_29 1 1.446554e-03 1.708769e-06 ; 0.325131 3.061440e-01 5.212742e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 242 - CD1_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.130032e-05 ; 0.408036 -2.130032e-05 2.306500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 463 CD1_Lyso_4 CG_Lyso_60 1 6.901535e-03 5.881032e-05 ; 0.451944 2.024780e-01 7.091412e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 465 CD1_Lyso_4 CD_Lyso_60 1 4.981549e-03 3.763841e-05 ; 0.442974 1.648305e-01 3.436479e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 466 CD1_Lyso_4 CE_Lyso_60 1 3.509630e-03 1.575611e-05 ; 0.406161 1.954402e-01 6.193235e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 467 @@ -9738,7 +9805,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CA_Lyso_67 1 1.221114e-02 1.338574e-04 ; 0.471318 2.784902e-01 3.061713e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 520 CD1_Lyso_4 CB_Lyso_67 1 1.682539e-03 2.420331e-06 ; 0.335984 2.924123e-01 4.002308e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 29 521 CD1_Lyso_4 CG_Lyso_67 1 1.107351e-03 1.049813e-06 ; 0.313428 2.920108e-01 3.971512e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 522 - CD1_Lyso_4 CD1_Lyso_67 1 1.097526e-03 1.010070e-06 ; 0.311881 2.981386e-01 4.468537e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 523 + CD1_Lyso_4 CD1_Lyso_67 1 1.153639e-03 1.060747e-06 ; 0.311834 3.136662e-01 6.024613e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 523 CD1_Lyso_4 CD2_Lyso_67 1 1.153639e-03 1.060747e-06 ; 0.311834 3.136662e-01 6.024613e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 524 CD1_Lyso_4 CE1_Lyso_67 1 1.563632e-03 2.093280e-06 ; 0.331983 2.919992e-01 3.970622e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 525 CD1_Lyso_4 CE2_Lyso_67 1 1.563632e-03 2.093280e-06 ; 0.331983 2.919992e-01 3.970622e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 526 @@ -9750,7 +9817,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_4 CG_Lyso_68 1 2.521700e-03 8.975351e-06 ; 0.390745 1.771232e-01 4.353545e-02 1.777500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 533 CD1_Lyso_4 OD1_Lyso_68 1 6.371932e-04 5.139436e-07 ; 0.305099 1.974999e-01 6.443627e-02 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 29 534 CD1_Lyso_4 ND2_Lyso_68 1 1.293281e-03 3.400492e-06 ; 0.371514 1.229657e-01 1.535503e-02 2.501250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 29 535 - CD1_Lyso_4 C_Lyso_68 1 0.000000e+00 4.625323e-06 ; 0.359276 -4.625323e-06 8.760000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 29 536 CD1_Lyso_4 CB_Lyso_71 1 4.055614e-03 1.777687e-05 ; 0.404545 2.313119e-01 1.235084e-01 2.499500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 29 557 CD1_Lyso_4 CG1_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 558 CD1_Lyso_4 CG2_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 29 559 @@ -9763,9 +9829,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CD_Lyso_5 1 1.235037e-03 2.792670e-06 ; 0.362290 1.365465e-01 7.515366e-02 5.430437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 40 CD2_Lyso_4 OE1_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 30 41 CD2_Lyso_4 OE2_Lyso_5 1 6.221513e-04 6.823293e-07 ; 0.321132 1.418202e-01 2.609044e-02 1.703312e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 30 42 - CD2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.685783e-05 ; 0.400160 -1.685783e-05 4.717050e-04 3.178512e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 54 + CD2_Lyso_4 C_Lyso_5 1 0.000000e+00 2.339786e-06 ; 0.339441 -2.339786e-06 0.000000e+00 1.025838e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 43 + CD2_Lyso_4 O_Lyso_5 1 0.000000e+00 2.134004e-06 ; 0.336847 -2.134004e-06 0.000000e+00 9.675071e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 44 + CD2_Lyso_4 N_Lyso_6 1 0.000000e+00 9.054848e-07 ; 0.313622 -9.054848e-07 0.000000e+00 1.725234e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 45 + CD2_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.197556e-06 ; 0.380457 -9.197556e-06 0.000000e+00 4.387149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 46 + CD2_Lyso_4 CB_Lyso_6 1 0.000000e+00 5.077197e-06 ; 0.362078 -5.077197e-06 0.000000e+00 2.682526e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 47 + CD2_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.609198e-06 ; 0.365097 -5.609198e-06 0.000000e+00 3.127602e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 48 + CD2_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.783320e-06 ; 0.344387 -2.783320e-06 0.000000e+00 1.290475e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 30 49 + CD2_Lyso_4 CE_Lyso_6 1 0.000000e+00 5.625159e-06 ; 0.365184 -5.625159e-06 0.000000e+00 2.422966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 50 + CD2_Lyso_4 C_Lyso_6 1 0.000000e+00 2.905978e-06 ; 0.345627 -2.905978e-06 0.000000e+00 3.124355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 51 + CD2_Lyso_4 O_Lyso_6 1 0.000000e+00 9.550817e-07 ; 0.315019 -9.550817e-07 0.000000e+00 6.876220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 52 + CD2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.422280e-05 ; 0.394532 -1.422280e-05 3.681925e-04 2.591430e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 54 CD2_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.154132e-04 ; 0.469737 -1.154132e-04 5.830670e-03 2.948227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 55 - CD2_Lyso_4 N_Lyso_8 1 0.000000e+00 2.561099e-06 ; 0.342007 -2.561099e-06 1.495750e-05 6.587750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 61 + CD2_Lyso_4 CG_Lyso_7 1 0.000000e+00 6.511404e-06 ; 0.369663 -6.511404e-06 0.000000e+00 7.070072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 56 + CD2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 57 + CD2_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.425562e-06 ; 0.364086 -5.425562e-06 0.000000e+00 6.245472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 58 CD2_Lyso_4 CA_Lyso_8 1 6.064367e-03 8.695194e-05 ; 0.492889 1.057381e-01 1.102250e-02 5.914300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 62 CD2_Lyso_4 CB_Lyso_8 1 7.041318e-03 5.158178e-05 ; 0.440697 2.402988e-01 1.468249e-01 7.884050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 63 CD2_Lyso_4 CG_Lyso_8 1 3.288379e-03 1.102242e-05 ; 0.386856 2.452601e-01 1.615331e-01 1.423040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 64 @@ -9774,15 +9852,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CZ_Lyso_8 1 1.371220e-03 2.248986e-06 ; 0.343410 2.090102e-01 8.041215e-02 1.375217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 67 CD2_Lyso_4 NH1_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 68 CD2_Lyso_4 NH2_Lyso_8 1 4.966410e-04 2.662524e-07 ; 0.285020 2.315963e-01 1.241862e-01 1.359175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 30 69 - CD2_Lyso_4 CB_Lyso_13 1 0.000000e+00 8.835161e-06 ; 0.379185 -8.835161e-06 1.087950e-04 1.125000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 103 CD2_Lyso_4 CG_Lyso_13 1 6.981955e-03 9.983196e-05 ; 0.492662 1.220744e-01 1.509391e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 104 CD2_Lyso_4 CD1_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 105 CD2_Lyso_4 CD2_Lyso_13 1 5.924785e-03 3.900953e-05 ; 0.432929 2.249648e-01 1.093085e-01 4.996500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 106 - CD2_Lyso_4 CA_Lyso_29 1 0.000000e+00 1.645000e-05 ; 0.399344 -1.645000e-05 2.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 238 CD2_Lyso_4 CB_Lyso_29 1 1.040062e-02 1.013979e-04 ; 0.462198 2.667039e-01 2.440433e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 239 CD2_Lyso_4 CG1_Lyso_29 1 3.344003e-03 9.408577e-06 ; 0.375730 2.971319e-01 4.382812e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 240 CD2_Lyso_4 CD_Lyso_29 1 1.446554e-03 1.708769e-06 ; 0.325131 3.061440e-01 5.212742e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 242 - CD2_Lyso_4 CA_Lyso_60 1 0.000000e+00 2.130032e-05 ; 0.408036 -2.130032e-05 2.306500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 463 CD2_Lyso_4 CG_Lyso_60 1 6.901535e-03 5.881032e-05 ; 0.451944 2.024780e-01 7.091412e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 465 CD2_Lyso_4 CD_Lyso_60 1 4.981549e-03 3.763841e-05 ; 0.442974 1.648305e-01 3.436479e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 466 CD2_Lyso_4 CE_Lyso_60 1 3.509630e-03 1.575611e-05 ; 0.406161 1.954402e-01 6.193235e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 30 467 @@ -9815,7 +9890,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_4 CG_Lyso_68 1 2.521700e-03 8.975351e-06 ; 0.390745 1.771232e-01 4.353545e-02 1.777500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 533 CD2_Lyso_4 OD1_Lyso_68 1 6.371932e-04 5.139436e-07 ; 0.305099 1.974999e-01 6.443627e-02 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 30 534 CD2_Lyso_4 ND2_Lyso_68 1 1.293281e-03 3.400492e-06 ; 0.371514 1.229657e-01 1.535503e-02 2.501250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 30 535 - CD2_Lyso_4 C_Lyso_68 1 0.000000e+00 4.625323e-06 ; 0.359276 -4.625323e-06 8.760000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 30 536 CD2_Lyso_4 CB_Lyso_71 1 4.055614e-03 1.777687e-05 ; 0.404545 2.313119e-01 1.235084e-01 2.499500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 30 557 CD2_Lyso_4 CG1_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 558 CD2_Lyso_4 CG2_Lyso_71 1 1.997145e-03 4.320864e-06 ; 0.359634 2.307748e-01 1.222385e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 30 559 @@ -9828,7 +9902,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CD_Lyso_5 1 1.353108e-03 3.829701e-06 ; 0.376102 1.195198e-01 4.424211e-02 4.436210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 40 CE1_Lyso_4 OE1_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 31 41 CE1_Lyso_4 OE2_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 31 42 - CE1_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.019352e-05 ; 0.383731 -1.019352e-05 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 55 + CE1_Lyso_4 C_Lyso_5 1 0.000000e+00 1.807996e-06 ; 0.332226 -1.807996e-06 0.000000e+00 4.812605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 43 + CE1_Lyso_4 O_Lyso_5 1 0.000000e+00 1.916991e-06 ; 0.333850 -1.916991e-06 0.000000e+00 7.242006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 31 44 + CE1_Lyso_4 N_Lyso_6 1 0.000000e+00 5.872472e-07 ; 0.302507 -5.872472e-07 0.000000e+00 8.657482e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 45 + CE1_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.788668e-06 ; 0.382437 -9.788668e-06 0.000000e+00 4.198470e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 46 + CE1_Lyso_4 CB_Lyso_6 1 0.000000e+00 7.047242e-06 ; 0.372107 -7.047242e-06 0.000000e+00 3.014093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 47 + CE1_Lyso_4 CG_Lyso_6 1 0.000000e+00 8.379247e-06 ; 0.377515 -8.379247e-06 0.000000e+00 3.326910e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 48 + CE1_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.251965e-06 ; 0.348882 -3.251965e-06 0.000000e+00 1.855416e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 31 49 + CE1_Lyso_4 CE_Lyso_6 1 0.000000e+00 8.729191e-06 ; 0.378804 -8.729191e-06 0.000000e+00 2.770029e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 50 + CE1_Lyso_4 C_Lyso_6 1 0.000000e+00 2.950000e-06 ; 0.346060 -2.950000e-06 0.000000e+00 3.490567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 51 + CE1_Lyso_4 O_Lyso_6 1 0.000000e+00 1.509025e-06 ; 0.327259 -1.509025e-06 0.000000e+00 6.067177e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 31 52 + CE1_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.489341e-05 ; 0.396050 -1.489341e-05 0.000000e+00 3.626865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 54 + CE1_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.165057e-06 ; 0.372622 -7.165057e-06 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 55 + CE1_Lyso_4 CG_Lyso_7 1 0.000000e+00 8.582967e-06 ; 0.378271 -8.582967e-06 0.000000e+00 1.100397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 56 + CE1_Lyso_4 CD1_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 57 + CE1_Lyso_4 CD2_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 58 CE1_Lyso_4 CA_Lyso_8 1 5.696463e-03 7.572160e-05 ; 0.486709 1.071349e-01 1.132277e-02 1.074287e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 62 CE1_Lyso_4 CB_Lyso_8 1 5.893756e-03 3.604566e-05 ; 0.427639 2.409191e-01 1.522321e-01 1.476222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 63 CE1_Lyso_4 CG_Lyso_8 1 2.525299e-03 6.867400e-06 ; 0.373606 2.321524e-01 2.193639e-01 2.518107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 64 @@ -9837,13 +9925,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CZ_Lyso_8 1 1.844636e-03 4.052758e-06 ; 0.360557 2.098991e-01 1.278688e-01 2.252390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 67 CE1_Lyso_4 NH1_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 68 CE1_Lyso_4 NH2_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 69 - CE1_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.720347e-05 ; 0.400837 -1.720347e-05 1.798175e-04 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 102 + CE1_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.733218e-06 ; 0.359967 -4.733218e-06 0.000000e+00 1.455122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 77 CE1_Lyso_4 CB_Lyso_13 1 5.303123e-03 4.683908e-05 ; 0.454652 1.501050e-01 2.588527e-02 2.750000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 103 CE1_Lyso_4 CG_Lyso_13 1 1.007147e-02 8.183839e-05 ; 0.448378 3.098621e-01 5.599364e-01 1.221675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 104 CE1_Lyso_4 CD1_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 105 CE1_Lyso_4 CD2_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 31 106 - CE1_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.255040e-06 ; 0.373010 -7.255040e-06 5.564675e-04 3.646000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 234 - CE1_Lyso_4 N_Lyso_29 1 0.000000e+00 1.758764e-06 ; 0.331462 -1.758764e-06 4.858100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 31 237 CE1_Lyso_4 CA_Lyso_29 1 7.560605e-03 1.034008e-04 ; 0.489021 1.382067e-01 2.058824e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 238 CE1_Lyso_4 CB_Lyso_29 1 9.177995e-03 7.460847e-05 ; 0.448408 2.822588e-01 3.291991e-01 2.755500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 31 239 CE1_Lyso_4 CG1_Lyso_29 1 2.243549e-03 4.187838e-06 ; 0.350894 3.004839e-01 4.674822e-01 9.989750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 31 240 @@ -9873,7 +9959,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_4 CG_Lyso_67 1 2.182708e-03 4.156068e-06 ; 0.352058 2.865818e-01 3.577551e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 522 CE1_Lyso_4 CD1_Lyso_67 1 1.576331e-03 2.111368e-06 ; 0.332011 2.942190e-01 4.143904e-01 2.742500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 523 CE1_Lyso_4 CD2_Lyso_67 1 1.576331e-03 2.111368e-06 ; 0.332011 2.942190e-01 4.143904e-01 2.742500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 524 - CE1_Lyso_4 CE1_Lyso_67 1 1.832445e-03 4.180163e-06 ; 0.362822 2.008209e-01 6.868851e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 525 + CE1_Lyso_4 CE1_Lyso_67 1 1.881193e-03 3.636742e-06 ; 0.352950 2.432731e-01 1.554733e-01 5.003500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 525 CE1_Lyso_4 CE2_Lyso_67 1 1.881193e-03 3.636742e-06 ; 0.352950 2.432731e-01 1.554733e-01 5.003500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 526 CE1_Lyso_4 CZ_Lyso_67 1 2.442122e-03 9.903647e-06 ; 0.399336 1.505496e-01 2.610766e-02 2.499500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 527 CE1_Lyso_4 C_Lyso_67 1 2.009774e-03 5.591619e-06 ; 0.375029 1.805914e-01 4.654006e-02 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 31 528 @@ -9899,7 +9985,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CD_Lyso_5 1 1.353108e-03 3.829701e-06 ; 0.376102 1.195198e-01 4.424211e-02 4.436210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 40 CE2_Lyso_4 OE1_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 32 41 CE2_Lyso_4 OE2_Lyso_5 1 5.049352e-04 5.433044e-07 ; 0.320111 1.173189e-01 1.943712e-02 2.033298e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 32 42 - CE2_Lyso_4 CB_Lyso_7 1 0.000000e+00 1.019352e-05 ; 0.383731 -1.019352e-05 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 55 + CE2_Lyso_4 C_Lyso_5 1 0.000000e+00 1.807996e-06 ; 0.332226 -1.807996e-06 0.000000e+00 4.812605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 43 + CE2_Lyso_4 O_Lyso_5 1 0.000000e+00 1.916991e-06 ; 0.333850 -1.916991e-06 0.000000e+00 7.242006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 32 44 + CE2_Lyso_4 N_Lyso_6 1 0.000000e+00 5.872472e-07 ; 0.302507 -5.872472e-07 0.000000e+00 8.657482e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 45 + CE2_Lyso_4 CA_Lyso_6 1 0.000000e+00 9.788668e-06 ; 0.382437 -9.788668e-06 0.000000e+00 4.198470e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 46 + CE2_Lyso_4 CB_Lyso_6 1 0.000000e+00 7.047242e-06 ; 0.372107 -7.047242e-06 0.000000e+00 3.014093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 47 + CE2_Lyso_4 CG_Lyso_6 1 0.000000e+00 8.379247e-06 ; 0.377515 -8.379247e-06 0.000000e+00 3.326910e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 48 + CE2_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.251965e-06 ; 0.348882 -3.251965e-06 0.000000e+00 1.855416e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 32 49 + CE2_Lyso_4 CE_Lyso_6 1 0.000000e+00 8.729191e-06 ; 0.378804 -8.729191e-06 0.000000e+00 2.770029e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 50 + CE2_Lyso_4 C_Lyso_6 1 0.000000e+00 2.950000e-06 ; 0.346060 -2.950000e-06 0.000000e+00 3.490567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 51 + CE2_Lyso_4 O_Lyso_6 1 0.000000e+00 1.509025e-06 ; 0.327259 -1.509025e-06 0.000000e+00 6.067177e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 32 52 + CE2_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.489341e-05 ; 0.396050 -1.489341e-05 0.000000e+00 3.626865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 54 + CE2_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.165057e-06 ; 0.372622 -7.165057e-06 6.310750e-05 3.399800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 55 + CE2_Lyso_4 CG_Lyso_7 1 0.000000e+00 8.582967e-06 ; 0.378271 -8.582967e-06 0.000000e+00 1.100397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 56 + CE2_Lyso_4 CD1_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 57 + CE2_Lyso_4 CD2_Lyso_7 1 0.000000e+00 3.916886e-06 ; 0.354333 -3.916886e-06 0.000000e+00 7.994000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 58 CE2_Lyso_4 CA_Lyso_8 1 5.696463e-03 7.572160e-05 ; 0.486709 1.071349e-01 1.132277e-02 1.074287e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 62 CE2_Lyso_4 CB_Lyso_8 1 5.893756e-03 3.604566e-05 ; 0.427639 2.409191e-01 1.522321e-01 1.476222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 63 CE2_Lyso_4 CG_Lyso_8 1 2.525299e-03 6.867400e-06 ; 0.373606 2.321524e-01 2.193639e-01 2.518107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 64 @@ -9908,13 +10008,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CZ_Lyso_8 1 1.844636e-03 4.052758e-06 ; 0.360557 2.098991e-01 1.278688e-01 2.252390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 32 67 CE2_Lyso_4 NH1_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 68 CE2_Lyso_4 NH2_Lyso_8 1 4.906745e-04 3.278073e-07 ; 0.295668 1.836151e-01 8.647168e-02 2.525850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 69 - CE2_Lyso_4 CA_Lyso_13 1 0.000000e+00 1.720347e-05 ; 0.400837 -1.720347e-05 1.798175e-04 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 102 + CE2_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.733218e-06 ; 0.359967 -4.733218e-06 0.000000e+00 1.455122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 77 CE2_Lyso_4 CB_Lyso_13 1 5.303123e-03 4.683908e-05 ; 0.454652 1.501050e-01 2.588527e-02 2.750000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 103 CE2_Lyso_4 CG_Lyso_13 1 1.007147e-02 8.183839e-05 ; 0.448378 3.098621e-01 5.599364e-01 1.221675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 104 CE2_Lyso_4 CD1_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 105 CE2_Lyso_4 CD2_Lyso_13 1 2.296903e-03 4.221369e-06 ; 0.349987 3.124439e-01 5.884568e-01 7.673500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 106 - CE2_Lyso_4 CA_Lyso_28 1 0.000000e+00 7.255040e-06 ; 0.373010 -7.255040e-06 5.564675e-04 3.646000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 234 - CE2_Lyso_4 N_Lyso_29 1 0.000000e+00 1.758764e-06 ; 0.331462 -1.758764e-06 4.858100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 32 237 CE2_Lyso_4 CA_Lyso_29 1 7.560605e-03 1.034008e-04 ; 0.489021 1.382067e-01 2.058824e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 238 CE2_Lyso_4 CB_Lyso_29 1 9.177995e-03 7.460847e-05 ; 0.448408 2.822588e-01 3.291991e-01 2.755500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 32 239 CE2_Lyso_4 CG1_Lyso_29 1 2.243549e-03 4.187838e-06 ; 0.350894 3.004839e-01 4.674822e-01 9.989750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 32 240 @@ -9963,12 +10061,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_4 CG2_Lyso_71 1 1.071739e-03 1.232624e-06 ; 0.323686 2.329632e-01 1.274959e-01 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 32 559 CZ_Lyso_4 C_Lyso_4 1 0.000000e+00 2.986041e-06 ; 0.346411 -2.986041e-06 5.401283e-02 2.600199e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 34 CZ_Lyso_4 O_Lyso_4 1 0.000000e+00 3.906263e-06 ; 0.354253 -3.906263e-06 6.383747e-03 1.482064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 35 - CZ_Lyso_4 N_Lyso_5 1 0.000000e+00 1.112266e-06 ; 0.319044 -1.112266e-06 2.163975e-04 1.648835e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 36 + CZ_Lyso_4 N_Lyso_5 1 0.000000e+00 6.752323e-07 ; 0.306047 -6.752323e-07 2.163975e-04 1.648835e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 36 CZ_Lyso_4 CA_Lyso_5 1 0.000000e+00 5.641408e-06 ; 0.365271 -5.641408e-06 4.316015e-03 4.262937e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 37 + CZ_Lyso_4 CB_Lyso_5 1 0.000000e+00 2.292082e-06 ; 0.338859 -2.292082e-06 0.000000e+00 6.860332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 38 CZ_Lyso_4 CG_Lyso_5 1 0.000000e+00 3.813513e-06 ; 0.353544 -3.813513e-06 2.094692e-03 9.888990e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 39 CZ_Lyso_4 CD_Lyso_5 1 0.000000e+00 2.724918e-06 ; 0.343779 -2.724918e-06 1.884410e-03 2.590175e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 40 - CZ_Lyso_4 OE1_Lyso_5 1 0.000000e+00 7.508033e-07 ; 0.308764 -7.508033e-07 6.502900e-04 1.367580e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 33 41 - CZ_Lyso_4 OE2_Lyso_5 1 0.000000e+00 7.508033e-07 ; 0.308764 -7.508033e-07 6.502900e-04 1.367580e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 33 42 + CZ_Lyso_4 C_Lyso_5 1 0.000000e+00 1.301310e-06 ; 0.323245 -1.301310e-06 0.000000e+00 2.001487e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 43 + CZ_Lyso_4 O_Lyso_5 1 0.000000e+00 1.022383e-06 ; 0.316812 -1.022383e-06 0.000000e+00 4.990336e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 44 + CZ_Lyso_4 N_Lyso_6 1 0.000000e+00 1.666918e-06 ; 0.329984 -1.666918e-06 0.000000e+00 2.869152e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 45 + CZ_Lyso_4 CA_Lyso_6 1 0.000000e+00 7.848084e-06 ; 0.375460 -7.848084e-06 0.000000e+00 2.727535e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 46 + CZ_Lyso_4 CB_Lyso_6 1 0.000000e+00 6.901710e-06 ; 0.371461 -6.901710e-06 0.000000e+00 2.260691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 47 + CZ_Lyso_4 CG_Lyso_6 1 0.000000e+00 6.542769e-06 ; 0.369811 -6.542769e-06 0.000000e+00 2.691954e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 48 + CZ_Lyso_4 SD_Lyso_6 1 0.000000e+00 3.401279e-06 ; 0.350190 -3.401279e-06 0.000000e+00 1.595830e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 33 49 + CZ_Lyso_4 CE_Lyso_6 1 0.000000e+00 1.019986e-05 ; 0.383751 -1.019986e-05 0.000000e+00 2.504887e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 50 + CZ_Lyso_4 C_Lyso_6 1 0.000000e+00 2.805117e-06 ; 0.344611 -2.805117e-06 0.000000e+00 2.423680e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 51 + CZ_Lyso_4 O_Lyso_6 1 0.000000e+00 9.886934e-07 ; 0.315928 -9.886934e-07 0.000000e+00 5.180880e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 52 + CZ_Lyso_4 CA_Lyso_7 1 0.000000e+00 1.482745e-05 ; 0.395903 -1.482745e-05 0.000000e+00 3.508907e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 54 + CZ_Lyso_4 CB_Lyso_7 1 0.000000e+00 7.157347e-06 ; 0.372588 -7.157347e-06 0.000000e+00 3.372832e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 55 + CZ_Lyso_4 CG_Lyso_7 1 0.000000e+00 1.182609e-05 ; 0.388511 -1.182609e-05 0.000000e+00 1.206278e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 56 + CZ_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.535872e-06 ; 0.364697 -5.535872e-06 0.000000e+00 8.516777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 57 + CZ_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.535872e-06 ; 0.364697 -5.535872e-06 0.000000e+00 8.516777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 58 CZ_Lyso_4 CB_Lyso_8 1 6.435459e-03 4.665218e-05 ; 0.439928 2.219357e-01 1.287446e-01 1.798947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 63 CZ_Lyso_4 CG_Lyso_8 1 3.424469e-03 1.222141e-05 ; 0.390920 2.398861e-01 2.473327e-01 2.446585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 64 CZ_Lyso_4 CD_Lyso_8 1 1.526944e-03 2.426258e-06 ; 0.341601 2.402423e-01 4.050479e-01 3.979315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 65 @@ -9976,16 +10088,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 CZ_Lyso_8 1 2.114310e-03 6.340881e-06 ; 0.379749 1.762495e-01 7.790582e-02 2.622150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 67 CZ_Lyso_4 NH1_Lyso_8 1 1.247428e-03 1.893882e-06 ; 0.339018 2.054082e-01 1.228111e-01 2.358562e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 68 CZ_Lyso_4 NH2_Lyso_8 1 1.247428e-03 1.893882e-06 ; 0.339018 2.054082e-01 1.228111e-01 2.358562e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 69 + CZ_Lyso_4 CD_Lyso_9 1 0.000000e+00 4.837562e-06 ; 0.360622 -4.837562e-06 0.000000e+00 1.681247e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 77 CZ_Lyso_4 CB_Lyso_13 1 9.146301e-03 8.371113e-05 ; 0.457358 2.498319e-01 1.763873e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 103 CZ_Lyso_4 CG_Lyso_13 1 6.499402e-03 3.211416e-05 ; 0.412703 3.288442e-01 8.068103e-01 1.525600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 104 CZ_Lyso_4 CD1_Lyso_13 1 1.878946e-03 2.686647e-06 ; 0.335647 3.285169e-01 8.017445e-01 1.501825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 105 CZ_Lyso_4 CD2_Lyso_13 1 1.878946e-03 2.686647e-06 ; 0.335647 3.285169e-01 8.017445e-01 1.501825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 106 - CZ_Lyso_4 CD1_Lyso_15 1 0.000000e+00 8.001546e-06 ; 0.376066 -8.001546e-06 1.546750e-05 6.446750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 124 - CZ_Lyso_4 CD2_Lyso_15 1 0.000000e+00 8.001546e-06 ; 0.376066 -8.001546e-06 1.546750e-05 6.446750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 125 - CZ_Lyso_4 CA_Lyso_28 1 0.000000e+00 8.329192e-06 ; 0.377326 -8.329192e-06 1.834775e-04 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 234 CZ_Lyso_4 CB_Lyso_29 1 8.037549e-03 1.052053e-04 ; 0.485459 1.535146e-01 2.764056e-02 5.000500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 239 CZ_Lyso_4 CG1_Lyso_29 1 6.993655e-03 4.065187e-05 ; 0.424029 3.007931e-01 4.702719e-01 4.998500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 240 - CZ_Lyso_4 CG2_Lyso_29 1 0.000000e+00 5.657704e-06 ; 0.365359 -5.657704e-06 3.967825e-04 2.497500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 241 CZ_Lyso_4 CD_Lyso_29 1 3.729850e-03 1.100576e-05 ; 0.378723 3.160112e-01 6.302692e-01 9.996000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 242 CZ_Lyso_4 CA_Lyso_60 1 1.173075e-02 1.112019e-04 ; 0.460042 3.093708e-01 5.546672e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 463 CZ_Lyso_4 CB_Lyso_60 1 8.520172e-03 7.208187e-05 ; 0.451401 2.517739e-01 1.831035e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 33 464 @@ -10012,7 +10121,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 CG_Lyso_67 1 3.769011e-03 1.911760e-05 ; 0.414509 1.857640e-01 5.141074e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 522 CZ_Lyso_4 CD1_Lyso_67 1 6.237367e-04 6.924225e-07 ; 0.321782 1.404661e-01 2.150307e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 523 CZ_Lyso_4 CD2_Lyso_67 1 6.237367e-04 6.924225e-07 ; 0.321782 1.404661e-01 2.150307e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 524 - CZ_Lyso_4 CZ_Lyso_67 1 0.000000e+00 2.668524e-06 ; 0.343180 -2.668524e-06 1.208200e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 527 CZ_Lyso_4 C_Lyso_67 1 1.999947e-03 1.019771e-05 ; 0.414872 9.805601e-02 9.507817e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 528 CZ_Lyso_4 N_Lyso_68 1 1.338340e-03 3.862316e-06 ; 0.377323 1.159379e-01 1.341279e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 530 CZ_Lyso_4 CA_Lyso_68 1 2.369686e-03 6.147209e-06 ; 0.370679 2.283724e-01 1.167162e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 531 @@ -10022,13 +10130,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_4 ND2_Lyso_68 1 6.381148e-04 5.982419e-07 ; 0.312845 1.701613e-01 3.807702e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 33 535 CZ_Lyso_4 C_Lyso_68 1 2.389968e-03 1.144669e-05 ; 0.410564 1.247510e-01 1.589170e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 536 CZ_Lyso_4 O_Lyso_68 1 1.028460e-03 2.530991e-06 ; 0.367438 1.044779e-01 1.075842e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 33 537 - CZ_Lyso_4 N_Lyso_71 1 0.000000e+00 2.828078e-06 ; 0.344845 -2.828078e-06 4.697500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 33 555 CZ_Lyso_4 CA_Lyso_71 1 7.473843e-03 7.529468e-05 ; 0.464733 1.854657e-01 5.111655e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 556 CZ_Lyso_4 CB_Lyso_71 1 1.821014e-03 3.433291e-06 ; 0.351479 2.414659e-01 1.501598e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 33 557 CZ_Lyso_4 CG1_Lyso_71 1 1.295020e-03 1.742213e-06 ; 0.332254 2.406533e-01 1.478298e-01 2.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 558 CZ_Lyso_4 CG2_Lyso_71 1 1.295020e-03 1.742213e-06 ; 0.332254 2.406533e-01 1.478298e-01 2.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 33 559 - CZ_Lyso_4 C_Lyso_71 1 0.000000e+00 3.511622e-06 ; 0.351123 -3.511622e-06 1.446325e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 33 560 - CZ_Lyso_4 CA_Lyso_72 1 0.000000e+00 1.748825e-05 ; 0.401386 -1.748825e-05 1.146100e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 33 563 C_Lyso_4 CG_Lyso_5 1 0.000000e+00 2.923302e-05 ; 0.418944 -2.923302e-05 9.998186e-01 9.996223e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 39 C_Lyso_4 CD_Lyso_5 1 0.000000e+00 7.449009e-06 ; 0.373831 -7.449009e-06 2.012101e-01 1.336805e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 40 C_Lyso_4 OE1_Lyso_5 1 0.000000e+00 3.055066e-06 ; 0.347071 -3.055066e-06 2.669959e-02 1.599084e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 34 41 @@ -10037,14 +10142,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_4 N_Lyso_6 1 0.000000e+00 9.338277e-07 ; 0.314429 -9.338277e-07 9.999796e-01 9.296839e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 45 C_Lyso_4 CA_Lyso_6 1 0.000000e+00 4.268986e-06 ; 0.356884 -4.268986e-06 9.999997e-01 7.154686e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 46 C_Lyso_4 CB_Lyso_6 1 2.866624e-03 2.616161e-05 ; 0.457140 7.852662e-02 7.630569e-01 1.683884e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 47 - C_Lyso_4 CG_Lyso_6 1 0.000000e+00 6.419171e-06 ; 0.369224 -6.419171e-06 6.698925e-04 1.547900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 48 + C_Lyso_4 CG_Lyso_6 1 0.000000e+00 5.677687e-06 ; 0.365467 -5.677687e-06 6.698925e-04 1.547900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 48 + C_Lyso_4 SD_Lyso_6 1 0.000000e+00 1.654164e-06 ; 0.329773 -1.654164e-06 0.000000e+00 1.651457e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 34 49 + C_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.911366e-06 ; 0.345680 -2.911366e-06 0.000000e+00 2.450069e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 50 C_Lyso_4 C_Lyso_6 1 3.834364e-03 1.910652e-05 ; 0.413283 1.923735e-01 9.297306e-01 2.294549e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 51 + C_Lyso_4 O_Lyso_6 1 0.000000e+00 4.627164e-07 ; 0.296558 -4.627164e-07 0.000000e+00 1.926239e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 34 52 C_Lyso_4 N_Lyso_7 1 2.323013e-03 4.351713e-06 ; 0.351103 3.100152e-01 9.987016e-01 2.562402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 53 C_Lyso_4 CA_Lyso_7 1 6.092279e-03 3.207246e-05 ; 0.417086 2.893126e-01 9.996991e-01 3.820255e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 54 C_Lyso_4 CB_Lyso_7 1 6.116220e-03 3.206709e-05 ; 0.416802 2.916397e-01 9.792676e-01 3.578295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 55 C_Lyso_4 CG_Lyso_7 1 9.257369e-03 1.285785e-04 ; 0.490283 1.666276e-01 1.692087e-01 6.853632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 56 - C_Lyso_4 CD1_Lyso_7 1 0.000000e+00 6.212713e-06 ; 0.368219 -6.212713e-06 4.622975e-04 3.619705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 57 - C_Lyso_4 CD2_Lyso_7 1 0.000000e+00 6.212713e-06 ; 0.368219 -6.212713e-06 4.622975e-04 3.619705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 58 + C_Lyso_4 CD1_Lyso_7 1 0.000000e+00 5.050273e-06 ; 0.361917 -5.050273e-06 7.658250e-05 2.256912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 57 + C_Lyso_4 CD2_Lyso_7 1 0.000000e+00 5.050273e-06 ; 0.361917 -5.050273e-06 7.658250e-05 2.256912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 58 C_Lyso_4 C_Lyso_7 1 7.678507e-03 4.583254e-05 ; 0.425908 3.216027e-01 7.018657e-01 1.160250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 59 C_Lyso_4 N_Lyso_8 1 2.972628e-03 6.498452e-06 ; 0.360256 3.399470e-01 9.989806e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 61 C_Lyso_4 CA_Lyso_8 1 9.425073e-03 6.532188e-05 ; 0.436645 3.399780e-01 9.995769e-01 1.686525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 62 @@ -10055,7 +10163,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_4 CZ_Lyso_8 1 2.252067e-03 6.685760e-06 ; 0.379107 1.896496e-01 5.540203e-02 9.471000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 67 C_Lyso_4 NH1_Lyso_8 1 9.110241e-04 9.618351e-07 ; 0.319101 2.157244e-01 9.150227e-02 1.571675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 68 C_Lyso_4 NH2_Lyso_8 1 9.110241e-04 9.618351e-07 ; 0.319101 2.157244e-01 9.150227e-02 1.571675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 34 69 - C_Lyso_4 CB_Lyso_29 1 0.000000e+00 1.518611e-05 ; 0.396692 -1.518611e-05 4.943200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 34 239 C_Lyso_4 CG1_Lyso_29 1 3.577114e-03 2.853346e-05 ; 0.446996 1.121118e-01 1.246076e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 34 240 C_Lyso_4 CD_Lyso_29 1 5.434181e-03 2.366727e-05 ; 0.404113 3.119321e-01 5.826899e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 34 242 C_Lyso_4 CD1_Lyso_67 1 5.045715e-03 3.202858e-05 ; 0.430298 1.987228e-01 6.597057e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 34 523 @@ -10074,14 +10181,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 N_Lyso_6 1 0.000000e+00 1.979889e-06 ; 0.334750 -1.979889e-06 9.978486e-01 5.831989e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 45 O_Lyso_4 CA_Lyso_6 1 0.000000e+00 5.289835e-06 ; 0.363318 -5.289835e-06 9.870548e-01 4.379939e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 46 O_Lyso_4 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 8.709415e-03 1.808498e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 47 + O_Lyso_4 CG_Lyso_6 1 0.000000e+00 4.189483e-06 ; 0.356325 -4.189483e-06 0.000000e+00 1.781658e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 48 + O_Lyso_4 SD_Lyso_6 1 0.000000e+00 2.573137e-06 ; 0.342141 -2.573137e-06 0.000000e+00 3.359362e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 35 49 + O_Lyso_4 CE_Lyso_6 1 0.000000e+00 2.883043e-06 ; 0.345399 -2.883043e-06 0.000000e+00 4.554338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 50 O_Lyso_4 C_Lyso_6 1 1.872181e-03 4.307243e-06 ; 0.363336 2.034401e-01 7.720060e-01 1.539847e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 51 O_Lyso_4 O_Lyso_6 1 2.048488e-03 1.340594e-05 ; 0.432491 7.825453e-02 2.817220e-01 6.249566e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 35 52 O_Lyso_4 N_Lyso_7 1 6.463282e-04 3.647326e-07 ; 0.287466 2.863331e-01 9.894060e-01 4.004025e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 53 O_Lyso_4 CA_Lyso_7 1 1.484287e-03 2.079008e-06 ; 0.334495 2.649231e-01 9.984529e-01 6.100607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 54 O_Lyso_4 CB_Lyso_7 1 1.705207e-03 2.637356e-06 ; 0.340068 2.756292e-01 9.818719e-01 4.882350e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 55 O_Lyso_4 CG_Lyso_7 1 4.903725e-03 3.725519e-05 ; 0.443381 1.613635e-01 2.408959e-01 1.079739e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 56 - O_Lyso_4 CD1_Lyso_7 1 0.000000e+00 2.250319e-06 ; 0.338340 -2.250319e-06 1.951775e-04 6.238160e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 57 - O_Lyso_4 CD2_Lyso_7 1 0.000000e+00 2.250319e-06 ; 0.338340 -2.250319e-06 1.951775e-04 6.238160e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 58 + O_Lyso_4 CD1_Lyso_7 1 0.000000e+00 1.751079e-06 ; 0.331341 -1.751079e-06 0.000000e+00 4.221162e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 57 + O_Lyso_4 CD2_Lyso_7 1 0.000000e+00 1.751079e-06 ; 0.331341 -1.751079e-06 0.000000e+00 4.221162e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 58 O_Lyso_4 C_Lyso_7 1 1.728014e-03 2.198892e-06 ; 0.329187 3.394928e-01 9.902869e-01 4.604175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 59 O_Lyso_4 O_Lyso_7 1 6.115863e-03 3.784050e-05 ; 0.428466 2.471147e-01 6.467414e-01 5.566725e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 35 60 O_Lyso_4 N_Lyso_8 1 3.557710e-04 9.306844e-08 ; 0.252894 3.399998e-01 9.999958e-01 7.452250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 61 @@ -10093,7 +10203,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 CZ_Lyso_8 1 1.144240e-03 2.017329e-06 ; 0.347571 1.622549e-01 3.270312e-02 5.219200e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 67 O_Lyso_4 NH1_Lyso_8 1 5.402485e-04 3.802473e-07 ; 0.298249 1.918938e-01 5.784701e-02 3.145400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 68 O_Lyso_4 NH2_Lyso_8 1 5.402485e-04 3.802473e-07 ; 0.298249 1.918938e-01 5.784701e-02 3.145400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 35 69 - O_Lyso_4 C_Lyso_8 1 0.000000e+00 9.322879e-07 ; 0.314385 -9.322879e-07 6.261300e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 35 70 O_Lyso_4 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 71 O_Lyso_4 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 79 O_Lyso_4 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 35 84 @@ -10123,9 +10232,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_4 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 224 O_Lyso_4 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 232 O_Lyso_4 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 236 - O_Lyso_4 CB_Lyso_29 1 0.000000e+00 4.580441e-06 ; 0.358984 -4.580441e-06 7.354600e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 35 239 O_Lyso_4 CG1_Lyso_29 1 2.623302e-03 8.679171e-06 ; 0.386016 1.982249e-01 6.534161e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 35 240 - O_Lyso_4 CG2_Lyso_29 1 0.000000e+00 2.142495e-06 ; 0.336959 -2.142495e-06 8.961000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 241 O_Lyso_4 CD_Lyso_29 1 1.223840e-03 1.154700e-06 ; 0.313178 3.242802e-01 7.389757e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 35 242 O_Lyso_4 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 244 O_Lyso_4 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 35 248 @@ -10311,10 +10418,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_5 OE2_Lyso_5 1 4.101293e-04 5.883299e-07 ; 0.335828 7.147607e-02 1.440021e-01 3.639530e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 36 42 N_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 1.000000e+00 9.999284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 46 N_Lyso_5 CB_Lyso_6 1 2.061173e-03 1.429926e-05 ; 0.436717 7.427714e-02 8.114918e-01 1.943355e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 47 - N_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.464894e-06 ; 0.350731 -3.464894e-06 4.561150e-04 1.090384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 48 + N_Lyso_5 CG_Lyso_6 1 0.000000e+00 2.818584e-06 ; 0.344749 -2.818584e-06 4.561150e-04 1.090384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 48 + N_Lyso_5 SD_Lyso_6 1 0.000000e+00 8.443914e-07 ; 0.311802 -8.443914e-07 0.000000e+00 6.940075e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 36 49 + N_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.023472e-06 ; 0.316840 -1.023472e-06 0.000000e+00 5.698582e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 36 50 N_Lyso_5 C_Lyso_6 1 2.430888e-03 1.215729e-05 ; 0.413535 1.215160e-01 3.633279e-01 3.505850e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 51 + N_Lyso_5 O_Lyso_6 1 0.000000e+00 2.510104e-07 ; 0.281822 -2.510104e-07 0.000000e+00 1.524487e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 36 52 N_Lyso_5 N_Lyso_7 1 3.635365e-03 1.200877e-05 ; 0.385915 2.751299e-01 5.949732e-01 2.987065e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 53 N_Lyso_5 CA_Lyso_7 1 1.249214e-02 1.345113e-04 ; 0.469916 2.900378e-01 4.458652e-01 1.680217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 54 + N_Lyso_5 CG_Lyso_7 1 0.000000e+00 8.536673e-06 ; 0.378101 -8.536673e-06 0.000000e+00 3.306387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 56 N_Lyso_5 N_Lyso_8 1 3.602084e-03 1.356765e-05 ; 0.394450 2.390798e-01 1.434211e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 61 N_Lyso_5 CA_Lyso_8 1 1.302890e-02 1.357449e-04 ; 0.467343 3.126312e-01 5.905817e-01 5.551000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 36 62 N_Lyso_5 CB_Lyso_8 1 6.450143e-03 3.094432e-05 ; 0.410678 3.361226e-01 9.281041e-01 8.615750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 36 63 @@ -10324,20 +10435,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_5 CZ_Lyso_8 1 1.827906e-03 4.165387e-06 ; 0.362758 2.005361e-01 6.831309e-02 3.790500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 67 N_Lyso_5 NH1_Lyso_8 1 5.772262e-04 5.486909e-07 ; 0.313567 1.518114e-01 2.674934e-02 4.561950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 68 N_Lyso_5 NH2_Lyso_8 1 5.772262e-04 5.486909e-07 ; 0.313567 1.518114e-01 2.674934e-02 4.561950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 36 69 - N_Lyso_5 CD_Lyso_29 1 0.000000e+00 3.214844e-06 ; 0.348549 -3.214844e-06 4.674925e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 36 242 - N_Lyso_5 CE1_Lyso_67 1 0.000000e+00 2.735062e-06 ; 0.343886 -2.735062e-06 7.032500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 525 - N_Lyso_5 CE2_Lyso_67 1 0.000000e+00 2.735062e-06 ; 0.343886 -2.735062e-06 7.032500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 36 526 CA_Lyso_5 OE1_Lyso_5 1 0.000000e+00 4.997830e-07 ; 0.298468 -4.997830e-07 9.841447e-01 9.788442e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 37 41 CA_Lyso_5 OE2_Lyso_5 1 0.000000e+00 4.997830e-07 ; 0.298468 -4.997830e-07 9.841447e-01 9.788442e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 37 42 CA_Lyso_5 CB_Lyso_6 1 0.000000e+00 5.235668e-05 ; 0.439792 -5.235668e-05 9.999981e-01 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 47 CA_Lyso_5 CG_Lyso_6 1 0.000000e+00 4.864859e-04 ; 0.529569 -4.864859e-04 6.394673e-02 8.600703e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 48 + CA_Lyso_5 SD_Lyso_6 1 0.000000e+00 1.384043e-05 ; 0.393637 -1.384043e-05 0.000000e+00 9.350395e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 37 49 + CA_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.866524e-05 ; 0.403571 -1.866524e-05 0.000000e+00 7.363999e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 50 CA_Lyso_5 C_Lyso_6 1 0.000000e+00 7.928433e-06 ; 0.375779 -7.928433e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 51 CA_Lyso_5 O_Lyso_6 1 0.000000e+00 3.030941e-05 ; 0.420208 -3.030941e-05 2.839531e-01 6.999138e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 37 52 CA_Lyso_5 N_Lyso_7 1 0.000000e+00 3.399833e-06 ; 0.350177 -3.399833e-06 9.999717e-01 4.293326e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 37 53 CA_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.065935e-05 ; 0.406999 -2.065935e-05 9.999792e-01 4.020422e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 54 CA_Lyso_5 CB_Lyso_7 1 6.561735e-03 1.464961e-04 ; 0.530642 7.347696e-02 4.051929e-01 9.854100e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 55 - CA_Lyso_5 CG_Lyso_7 1 0.000000e+00 7.718822e-05 ; 0.454251 -7.718822e-05 1.871650e-04 1.770817e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 56 + CA_Lyso_5 CG_Lyso_7 1 0.000000e+00 5.673720e-05 ; 0.442747 -5.673720e-05 1.871650e-04 1.770817e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 56 + CA_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.477467e-05 ; 0.395785 -1.477467e-05 0.000000e+00 2.991658e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 57 + CA_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.477467e-05 ; 0.395785 -1.477467e-05 0.000000e+00 2.991658e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 58 CA_Lyso_5 C_Lyso_7 1 9.255729e-03 1.049785e-04 ; 0.474004 2.040145e-01 9.327346e-01 1.839986e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 59 + CA_Lyso_5 O_Lyso_7 1 0.000000e+00 2.339001e-06 ; 0.339432 -2.339001e-06 0.000000e+00 2.708197e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 37 60 CA_Lyso_5 N_Lyso_8 1 4.164353e-03 1.301813e-05 ; 0.382384 3.330323e-01 9.999800e-01 1.647592e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 37 61 CA_Lyso_5 CA_Lyso_8 1 5.890120e-03 3.431990e-05 ; 0.424200 2.527216e-01 9.999983e-01 7.727015e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 62 CA_Lyso_5 CB_Lyso_8 1 2.074512e-03 4.119433e-06 ; 0.354530 2.611768e-01 1.000000e+00 6.566782e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 63 @@ -10352,22 +10465,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_5 CA_Lyso_9 1 3.711399e-02 1.043933e-03 ; 0.551471 3.298699e-01 8.228927e-01 4.719675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 73 CA_Lyso_5 CB_Lyso_9 1 3.124084e-02 7.284294e-04 ; 0.534496 3.349639e-01 9.076405e-01 6.463950e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 37 74 CA_Lyso_5 CG1_Lyso_9 1 1.860759e-02 2.579483e-04 ; 0.490125 3.355735e-01 9.183501e-01 1.160085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 37 75 - CA_Lyso_5 CG2_Lyso_9 1 0.000000e+00 2.758132e-05 ; 0.416919 -2.758132e-05 4.995550e-04 8.354775e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 76 CA_Lyso_5 CD_Lyso_9 1 1.393731e-02 1.586196e-04 ; 0.474274 3.061546e-01 6.636898e-01 1.834170e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 77 CA_Lyso_5 CD_Lyso_29 1 1.167938e-02 2.349823e-04 ; 0.521518 1.451259e-01 2.352028e-02 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 37 242 - CA_Lyso_5 NZ_Lyso_60 1 0.000000e+00 1.662082e-05 ; 0.399688 -1.662082e-05 2.398775e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 37 468 - CA_Lyso_5 CE1_Lyso_67 1 0.000000e+00 1.813832e-05 ; 0.402609 -1.813832e-05 1.125425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 525 - CA_Lyso_5 CE2_Lyso_67 1 0.000000e+00 1.813832e-05 ; 0.402609 -1.813832e-05 1.125425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 526 - CA_Lyso_5 CZ_Lyso_67 1 0.000000e+00 2.202557e-05 ; 0.409176 -2.202557e-05 1.603500e-05 2.457000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 37 527 - CA_Lyso_5 CB_Lyso_161 1 0.000000e+00 4.045081e-05 ; 0.430438 -4.045081e-05 1.821500e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1265 - CA_Lyso_5 CD_Lyso_162 1 0.000000e+00 4.998582e-05 ; 0.438097 -4.998582e-05 2.393000e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1279 CA_Lyso_5 CE_Lyso_162 1 5.265321e-02 1.059927e-03 ; 0.521565 6.539038e-01 2.192994e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 37 1280 CA_Lyso_5 NZ_Lyso_162 1 1.026068e-02 1.278309e-04 ; 0.481478 2.059001e-01 2.901517e-03 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 37 1281 CB_Lyso_5 CA_Lyso_6 1 0.000000e+00 3.408194e-05 ; 0.424336 -3.408194e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 46 CB_Lyso_5 CB_Lyso_6 1 0.000000e+00 2.341289e-05 ; 0.411265 -2.341289e-05 8.475779e-01 5.200710e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 47 CB_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.393191e-05 ; 0.393853 -1.393191e-05 1.740095e-03 1.407319e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 48 + CB_Lyso_5 SD_Lyso_6 1 0.000000e+00 5.491966e-06 ; 0.364455 -5.491966e-06 0.000000e+00 1.387993e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 38 49 + CB_Lyso_5 CE_Lyso_6 1 0.000000e+00 8.008794e-06 ; 0.376095 -8.008794e-06 0.000000e+00 1.347341e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 50 CB_Lyso_5 C_Lyso_6 1 0.000000e+00 9.188427e-05 ; 0.460897 -9.188427e-05 3.109539e-02 5.787441e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 38 51 - CB_Lyso_5 N_Lyso_8 1 0.000000e+00 3.978593e-06 ; 0.354795 -3.978593e-06 1.002450e-03 1.717450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 61 + CB_Lyso_5 O_Lyso_6 1 0.000000e+00 1.948228e-06 ; 0.334300 -1.948228e-06 0.000000e+00 2.378864e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 38 52 + CB_Lyso_5 N_Lyso_7 1 0.000000e+00 3.017457e-06 ; 0.346713 -3.017457e-06 0.000000e+00 9.043975e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 53 + CB_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.556302e-05 ; 0.414287 -2.556302e-05 0.000000e+00 1.223367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 54 + CB_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.145767e-05 ; 0.387488 -1.145767e-05 0.000000e+00 5.962792e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 55 + CB_Lyso_5 CG_Lyso_7 1 0.000000e+00 2.927040e-05 ; 0.418989 -2.927040e-05 0.000000e+00 1.118093e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 56 + CB_Lyso_5 CD1_Lyso_7 1 0.000000e+00 9.019741e-06 ; 0.379839 -9.019741e-06 0.000000e+00 3.165229e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 57 + CB_Lyso_5 CD2_Lyso_7 1 0.000000e+00 9.019741e-06 ; 0.379839 -9.019741e-06 0.000000e+00 3.165229e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 58 + CB_Lyso_5 C_Lyso_7 1 0.000000e+00 3.158355e-06 ; 0.348034 -3.158355e-06 0.000000e+00 1.913908e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 38 59 + CB_Lyso_5 O_Lyso_7 1 0.000000e+00 2.123809e-06 ; 0.336713 -2.123809e-06 0.000000e+00 3.072924e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 38 60 + CB_Lyso_5 N_Lyso_8 1 0.000000e+00 3.774738e-06 ; 0.353243 -3.774738e-06 1.002450e-03 1.717450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 61 CB_Lyso_5 CA_Lyso_8 1 1.665125e-02 3.424920e-04 ; 0.523440 2.023874e-01 5.044154e-01 1.026698e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 62 CB_Lyso_5 CB_Lyso_8 1 8.035370e-03 6.618281e-05 ; 0.449390 2.438971e-01 9.029270e-01 8.268210e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 63 CB_Lyso_5 CG_Lyso_8 1 6.212072e-03 5.962757e-05 ; 0.461001 1.617953e-01 2.053459e-01 9.127820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 64 @@ -10378,8 +10495,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_5 NH2_Lyso_8 1 1.402383e-03 2.227707e-06 ; 0.341585 2.207066e-01 1.951961e-01 2.792752e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 38 69 CB_Lyso_5 CB_Lyso_9 1 1.538521e-02 3.646143e-04 ; 0.535947 1.622980e-01 3.273023e-02 1.068292e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 38 74 CB_Lyso_5 CG1_Lyso_9 1 1.448229e-02 1.960930e-04 ; 0.488207 2.673945e-01 3.518041e-01 2.049710e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 75 + CB_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.169694e-05 ; 0.388156 -1.169694e-05 0.000000e+00 1.593375e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 76 CB_Lyso_5 CD_Lyso_9 1 9.477449e-03 8.374070e-05 ; 0.454682 2.681553e-01 4.939185e-01 2.835887e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 38 77 - CB_Lyso_5 CE_Lyso_60 1 0.000000e+00 2.174076e-05 ; 0.408733 -2.174076e-05 9.973250e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 38 467 CB_Lyso_5 CD_Lyso_162 1 2.054912e-02 2.674828e-04 ; 0.485010 3.946668e-01 6.803695e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 38 1279 CB_Lyso_5 CE_Lyso_162 1 3.118885e-02 2.419487e-04 ; 0.444926 1.005115e+00 1.070694e-01 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 38 1280 CB_Lyso_5 NZ_Lyso_162 1 1.651048e-02 9.051693e-05 ; 0.419915 7.528862e-01 3.428584e-02 0.000000e+00 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 38 1281 @@ -10387,7 +10504,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_5 N_Lyso_6 1 0.000000e+00 2.409854e-05 ; 0.412255 -2.409854e-05 9.990232e-01 9.930389e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 45 CG_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.440550e-05 ; 0.457647 -8.440550e-05 6.930280e-01 8.280842e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 46 CG_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.164021e-05 ; 0.387999 -1.164021e-05 3.395735e-03 1.572945e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 47 - CG_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.249948e-05 ; 0.422659 -3.249948e-05 9.367500e-06 6.511408e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 48 + CG_Lyso_5 CG_Lyso_6 1 0.000000e+00 2.061614e-05 ; 0.406928 -2.061614e-05 9.367500e-06 6.511408e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 48 + CG_Lyso_5 SD_Lyso_6 1 0.000000e+00 5.266467e-06 ; 0.363184 -5.266467e-06 0.000000e+00 1.260507e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 39 49 + CG_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.140231e-05 ; 0.387331 -1.140231e-05 0.000000e+00 1.482814e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 50 + CG_Lyso_5 C_Lyso_6 1 0.000000e+00 6.455581e-06 ; 0.369398 -6.455581e-06 0.000000e+00 2.753117e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 51 + CG_Lyso_5 O_Lyso_6 1 0.000000e+00 3.437053e-06 ; 0.350495 -3.437053e-06 0.000000e+00 1.803288e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 39 52 + CG_Lyso_5 N_Lyso_7 1 0.000000e+00 3.115851e-06 ; 0.347641 -3.115851e-06 0.000000e+00 5.738604e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 53 + CG_Lyso_5 CA_Lyso_7 1 0.000000e+00 2.684623e-05 ; 0.415981 -2.684623e-05 0.000000e+00 1.222819e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 54 + CG_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.439416e-05 ; 0.394926 -1.439416e-05 0.000000e+00 5.681259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 55 + CG_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.265264e-05 ; 0.422824 -3.265264e-05 0.000000e+00 1.088886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 56 + CG_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.113988e-05 ; 0.386581 -1.113988e-05 0.000000e+00 3.942839e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 57 + CG_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.113988e-05 ; 0.386581 -1.113988e-05 0.000000e+00 3.942839e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 58 + CG_Lyso_5 C_Lyso_7 1 0.000000e+00 3.363439e-06 ; 0.349863 -3.363439e-06 0.000000e+00 1.617589e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 59 + CG_Lyso_5 O_Lyso_7 1 0.000000e+00 4.879444e-06 ; 0.360881 -4.879444e-06 0.000000e+00 2.361032e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 39 60 + CG_Lyso_5 N_Lyso_8 1 0.000000e+00 3.798064e-06 ; 0.353425 -3.798064e-06 0.000000e+00 1.790250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 61 CG_Lyso_5 CA_Lyso_8 1 1.270160e-02 2.442103e-04 ; 0.517588 1.651553e-01 2.646448e-01 1.102719e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 62 CG_Lyso_5 CB_Lyso_8 1 7.080312e-03 5.328821e-05 ; 0.442687 2.351872e-01 7.138213e-01 7.729237e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 63 CG_Lyso_5 CG_Lyso_8 1 5.928563e-03 5.185733e-05 ; 0.453917 1.694450e-01 2.692475e-01 1.033010e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 64 @@ -10396,19 +10526,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_5 CZ_Lyso_8 1 2.220699e-03 5.114325e-06 ; 0.363398 2.410633e-01 4.261380e-01 4.120892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 67 CG_Lyso_5 NH1_Lyso_8 1 1.263516e-03 1.709808e-06 ; 0.332579 2.334285e-01 5.483553e-01 6.141960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 68 CG_Lyso_5 NH2_Lyso_8 1 1.263516e-03 1.709808e-06 ; 0.332579 2.334285e-01 5.483553e-01 6.141960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 69 - CG_Lyso_5 C_Lyso_8 1 0.000000e+00 8.688424e-06 ; 0.378656 -8.688424e-06 1.266000e-04 5.808375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 39 70 CG_Lyso_5 N_Lyso_9 1 2.218728e-03 1.726694e-05 ; 0.445162 7.127426e-02 5.678930e-03 4.916500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 39 72 CG_Lyso_5 CA_Lyso_9 1 1.879848e-02 4.258122e-04 ; 0.531924 2.074758e-01 7.807270e-02 9.857250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 73 CG_Lyso_5 CB_Lyso_9 1 1.758940e-02 2.868076e-04 ; 0.503566 2.696816e-01 3.936706e-01 2.194882e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 39 74 CG_Lyso_5 CG1_Lyso_9 1 4.664093e-03 2.086630e-05 ; 0.405926 2.606328e-01 4.794060e-01 3.181287e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 75 + CG_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.256111e-05 ; 0.390468 -1.256111e-05 0.000000e+00 2.602952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 76 CG_Lyso_5 CD_Lyso_9 1 2.193939e-03 5.032736e-06 ; 0.363159 2.391029e-01 4.626769e-01 4.646235e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 39 77 - CG_Lyso_5 CD_Lyso_60 1 0.000000e+00 1.812371e-05 ; 0.402582 -1.812371e-05 4.618675e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 466 CG_Lyso_5 CE_Lyso_60 1 4.119290e-03 3.545499e-05 ; 0.452699 1.196486e-01 1.440553e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 39 467 CG_Lyso_5 NZ_Lyso_60 1 2.171672e-03 9.828277e-06 ; 0.406706 1.199640e-01 1.449324e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 39 468 - CG_Lyso_5 OE1_Lyso_64 1 0.000000e+00 2.261315e-06 ; 0.338478 -2.261315e-06 1.153800e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 39 498 - CG_Lyso_5 OE2_Lyso_64 1 0.000000e+00 2.261315e-06 ; 0.338478 -2.261315e-06 1.153800e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 39 499 - CG_Lyso_5 CB_Lyso_161 1 0.000000e+00 1.623973e-05 ; 0.398916 -1.623973e-05 8.060375e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1265 - CG_Lyso_5 CA_Lyso_162 1 0.000000e+00 6.093821e-05 ; 0.445390 -6.093821e-05 2.325000e-06 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 39 1276 CG_Lyso_5 CB_Lyso_162 1 6.230525e-03 7.381969e-05 ; 0.477465 1.314671e-01 2.073397e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1277 CG_Lyso_5 CG_Lyso_162 1 3.554104e-02 4.498232e-04 ; 0.482746 7.020342e-01 2.725261e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1278 CG_Lyso_5 CD_Lyso_162 1 2.437187e-02 1.624589e-04 ; 0.433820 9.140585e-01 7.097893e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 39 1279 @@ -10418,6 +10543,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_5 O_Lyso_5 1 0.000000e+00 4.913389e-07 ; 0.298045 -4.913389e-07 2.129506e-01 1.091341e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 44 CD_Lyso_5 N_Lyso_6 1 0.000000e+00 2.568568e-05 ; 0.414452 -2.568568e-05 7.513562e-03 1.110190e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 45 CD_Lyso_5 CA_Lyso_6 1 0.000000e+00 8.702875e-06 ; 0.378709 -8.702875e-06 1.642202e-03 7.216807e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 46 + CD_Lyso_5 CB_Lyso_6 1 0.000000e+00 7.634412e-06 ; 0.374597 -7.634412e-06 0.000000e+00 5.520810e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 47 + CD_Lyso_5 CG_Lyso_6 1 0.000000e+00 3.740805e-06 ; 0.352978 -3.740805e-06 0.000000e+00 1.364198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 48 + CD_Lyso_5 SD_Lyso_6 1 0.000000e+00 2.862935e-06 ; 0.345197 -2.862935e-06 0.000000e+00 2.369987e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 40 49 + CD_Lyso_5 CE_Lyso_6 1 0.000000e+00 2.927539e-06 ; 0.345840 -2.927539e-06 0.000000e+00 6.428537e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 50 + CD_Lyso_5 C_Lyso_6 1 0.000000e+00 8.437604e-07 ; 0.311782 -8.437604e-07 0.000000e+00 7.916992e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 51 + CD_Lyso_5 O_Lyso_6 1 0.000000e+00 4.895489e-07 ; 0.297954 -4.895489e-07 0.000000e+00 2.341728e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 52 + CD_Lyso_5 N_Lyso_7 1 0.000000e+00 1.596376e-06 ; 0.328797 -1.596376e-06 0.000000e+00 2.112760e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 53 + CD_Lyso_5 CA_Lyso_7 1 0.000000e+00 5.753634e-06 ; 0.365871 -5.753634e-06 0.000000e+00 1.384407e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 54 + CD_Lyso_5 CB_Lyso_7 1 0.000000e+00 3.759693e-06 ; 0.353126 -3.759693e-06 0.000000e+00 1.796297e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 55 + CD_Lyso_5 CG_Lyso_7 1 0.000000e+00 9.498799e-06 ; 0.381481 -9.498799e-06 0.000000e+00 4.286219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 56 + CD_Lyso_5 CD1_Lyso_7 1 0.000000e+00 3.612753e-06 ; 0.351955 -3.612753e-06 0.000000e+00 2.255888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 57 + CD_Lyso_5 CD2_Lyso_7 1 0.000000e+00 3.612753e-06 ; 0.351955 -3.612753e-06 0.000000e+00 2.255888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 58 + CD_Lyso_5 C_Lyso_7 1 0.000000e+00 2.818593e-06 ; 0.344749 -2.818593e-06 0.000000e+00 2.507322e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 59 + CD_Lyso_5 O_Lyso_7 1 0.000000e+00 5.575692e-07 ; 0.301202 -5.575692e-07 0.000000e+00 9.448260e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 40 60 CD_Lyso_5 CA_Lyso_8 1 6.452231e-03 8.213729e-05 ; 0.483213 1.267125e-01 5.964420e-02 5.207572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 62 CD_Lyso_5 CB_Lyso_8 1 3.747060e-03 1.582518e-05 ; 0.402047 2.218057e-01 3.579205e-01 5.013752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 63 CD_Lyso_5 CG_Lyso_8 1 4.509984e-03 2.707867e-05 ; 0.426326 1.877858e-01 2.650487e-01 7.145042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 64 @@ -10426,16 +10565,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_5 CZ_Lyso_8 1 1.965211e-03 3.922791e-06 ; 0.354839 2.461292e-01 5.364842e-01 4.706112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 67 CD_Lyso_5 NH1_Lyso_8 1 6.185710e-04 4.282979e-07 ; 0.297435 2.233435e-01 5.300485e-01 7.208427e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 68 CD_Lyso_5 NH2_Lyso_8 1 6.185710e-04 4.282979e-07 ; 0.297435 2.233435e-01 5.300485e-01 7.208427e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 69 - CD_Lyso_5 C_Lyso_8 1 0.000000e+00 4.129565e-06 ; 0.355898 -4.129565e-06 3.052000e-05 2.485425e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 40 70 - CD_Lyso_5 N_Lyso_9 1 0.000000e+00 1.890789e-06 ; 0.333468 -1.890789e-06 2.739875e-04 1.177275e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 40 72 CD_Lyso_5 CB_Lyso_9 1 7.092032e-03 9.246590e-05 ; 0.485142 1.359877e-01 3.650728e-02 2.666452e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 40 74 CD_Lyso_5 CG1_Lyso_9 1 3.559587e-03 1.584646e-05 ; 0.405591 1.998973e-01 2.165804e-01 4.624693e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 75 + CD_Lyso_5 CG2_Lyso_9 1 0.000000e+00 5.285256e-06 ; 0.363292 -5.285256e-06 0.000000e+00 3.124555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 76 CD_Lyso_5 CD_Lyso_9 1 3.123766e-03 1.180034e-05 ; 0.394641 2.067296e-01 3.417535e-01 6.398520e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 40 77 - CD_Lyso_5 CG_Lyso_60 1 0.000000e+00 7.655326e-06 ; 0.374683 -7.655326e-06 3.680225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 465 CD_Lyso_5 CE_Lyso_60 1 1.284282e-03 2.825357e-06 ; 0.360636 1.459443e-01 2.389364e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 40 467 CD_Lyso_5 NZ_Lyso_60 1 3.925619e-04 2.903245e-07 ; 0.300720 1.327005e-01 1.851842e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 40 468 - CD_Lyso_5 CA_Lyso_162 1 0.000000e+00 1.689582e-05 ; 0.400235 -1.689582e-05 1.558550e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 40 1276 - CD_Lyso_5 CB_Lyso_162 1 0.000000e+00 9.914233e-06 ; 0.382844 -9.914233e-06 2.491500e-05 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1277 CD_Lyso_5 CG_Lyso_162 1 1.438012e-02 1.164989e-04 ; 0.448153 4.437550e-01 8.491675e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1278 CD_Lyso_5 CD_Lyso_162 1 1.260671e-02 4.212094e-05 ; 0.386648 9.432901e-01 8.099248e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1279 CD_Lyso_5 CE_Lyso_162 1 5.806970e-03 7.739104e-06 ; 0.331734 1.089302e+00 1.565794e-01 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 40 1280 @@ -10444,8 +10579,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 41 42 OE1_Lyso_5 C_Lyso_5 1 6.314969e-04 1.100058e-06 ; 0.346876 9.062889e-02 2.130611e-01 3.724955e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 43 OE1_Lyso_5 O_Lyso_5 1 0.000000e+00 2.201944e-06 ; 0.337728 -2.201944e-06 2.635343e-01 1.051264e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 44 - OE1_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 52 - OE1_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 60 + OE1_Lyso_5 N_Lyso_6 1 0.000000e+00 6.866815e-07 ; 0.306476 -6.866815e-07 0.000000e+00 1.566533e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 45 + OE1_Lyso_5 CA_Lyso_6 1 0.000000e+00 1.695323e-06 ; 0.330449 -1.695323e-06 0.000000e+00 1.036968e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 46 + OE1_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.702145e-06 ; 0.330560 -1.702145e-06 0.000000e+00 1.911555e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 47 + OE1_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.875286e-06 ; 0.333239 -1.875286e-06 0.000000e+00 3.827325e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 48 + OE1_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.355784e-06 ; 0.324351 -1.355784e-06 0.000000e+00 3.030012e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 50 + OE1_Lyso_5 C_Lyso_6 1 0.000000e+00 7.317237e-07 ; 0.308103 -7.317237e-07 0.000000e+00 2.649510e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 51 + OE1_Lyso_5 O_Lyso_6 1 0.000000e+00 4.393148e-06 ; 0.357738 -4.393148e-06 0.000000e+00 4.478243e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 52 + OE1_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.997579e-06 ; 0.354936 -3.997579e-06 0.000000e+00 4.961055e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 54 + OE1_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.754029e-06 ; 0.344084 -2.754029e-06 0.000000e+00 9.058935e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 55 + OE1_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.354355e-06 ; 0.349785 -3.354355e-06 0.000000e+00 2.128699e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 56 + OE1_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 57 + OE1_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 58 + OE1_Lyso_5 O_Lyso_7 1 0.000000e+00 4.489502e-06 ; 0.358385 -4.489502e-06 0.000000e+00 1.836978e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 60 OE1_Lyso_5 CA_Lyso_8 1 3.761717e-03 2.335356e-05 ; 0.428708 1.514813e-01 5.684629e-02 3.081605e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 62 OE1_Lyso_5 CB_Lyso_8 1 7.504215e-04 6.702595e-07 ; 0.310329 2.100427e-01 1.740621e-01 3.057620e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 63 OE1_Lyso_5 CG_Lyso_8 1 9.848971e-04 1.321018e-06 ; 0.332088 1.835748e-01 1.639746e-01 4.793440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 64 @@ -10454,10 +10600,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 CZ_Lyso_8 1 6.587394e-04 4.570374e-07 ; 0.297536 2.373644e-01 3.696964e-01 3.838822e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 67 OE1_Lyso_5 NH1_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 68 OE1_Lyso_5 NH2_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 41 69 - OE1_Lyso_5 C_Lyso_8 1 0.000000e+00 1.219389e-06 ; 0.321498 -1.219389e-06 6.670000e-06 2.528675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 41 70 - OE1_Lyso_5 O_Lyso_8 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 71 - OE1_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.562174e-06 ; 0.358865 -4.562174e-06 1.394925e-04 6.023075e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 41 73 + OE1_Lyso_5 O_Lyso_8 1 0.000000e+00 2.488057e-06 ; 0.341184 -2.488057e-06 0.000000e+00 1.691800e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 41 71 OE1_Lyso_5 CG1_Lyso_9 1 1.112254e-03 2.141314e-06 ; 0.352706 1.444334e-01 5.342421e-02 3.316747e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 75 + OE1_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.281789e-06 ; 0.322838 -1.281789e-06 0.000000e+00 2.035877e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 76 OE1_Lyso_5 CD_Lyso_9 1 1.179931e-03 2.019328e-06 ; 0.345853 1.723640e-01 1.304115e-01 4.730152e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 41 77 OE1_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 79 OE1_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 41 84 @@ -10525,7 +10670,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 446 OE1_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 454 OE1_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 461 - OE1_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.756829e-06 ; 0.331432 -1.756829e-06 8.722575e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 465 OE1_Lyso_5 CD_Lyso_60 1 4.106526e-04 5.849110e-07 ; 0.335430 7.207743e-02 5.767380e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 466 OE1_Lyso_5 CE_Lyso_60 1 4.136324e-04 2.892204e-07 ; 0.297922 1.478905e-01 2.480539e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 41 467 OE1_Lyso_5 NZ_Lyso_60 1 8.293329e-05 1.222092e-08 ; 0.229824 1.406999e-01 2.160004e-02 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 41 468 @@ -10665,8 +10809,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 1257 OE1_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 41 1262 OE1_Lyso_5 O_Lyso_161 1 5.684467e-03 2.474816e-05 ; 0.404088 3.264199e-01 4.999555e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 41 1274 - OE1_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.379848e-06 ; 0.357647 -4.379848e-06 1.474800e-04 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 41 1276 - OE1_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.072283e-06 ; 0.336024 -2.072283e-06 1.839350e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1277 OE1_Lyso_5 CG_Lyso_162 1 2.229302e-03 8.697967e-06 ; 0.396772 1.428433e-01 2.182670e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1278 OE1_Lyso_5 CD_Lyso_162 1 4.008080e-03 5.164038e-06 ; 0.329870 7.777202e-01 3.835372e-02 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1279 OE1_Lyso_5 CE_Lyso_162 1 2.650377e-03 1.667756e-06 ; 0.292732 1.052987e+00 1.329016e-01 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 41 1280 @@ -10676,8 +10818,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 OE2_Lyso_5 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 42 42 OE2_Lyso_5 C_Lyso_5 1 6.314969e-04 1.100058e-06 ; 0.346876 9.062889e-02 2.130611e-01 3.724955e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 43 OE2_Lyso_5 O_Lyso_5 1 0.000000e+00 2.201944e-06 ; 0.337728 -2.201944e-06 2.635343e-01 1.051264e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 44 - OE2_Lyso_5 O_Lyso_6 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 52 - OE2_Lyso_5 O_Lyso_7 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 60 + OE2_Lyso_5 N_Lyso_6 1 0.000000e+00 6.866815e-07 ; 0.306476 -6.866815e-07 0.000000e+00 1.566533e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 45 + OE2_Lyso_5 CA_Lyso_6 1 0.000000e+00 1.695323e-06 ; 0.330449 -1.695323e-06 0.000000e+00 1.036968e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 46 + OE2_Lyso_5 CB_Lyso_6 1 0.000000e+00 1.702145e-06 ; 0.330560 -1.702145e-06 0.000000e+00 1.911555e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 47 + OE2_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.875286e-06 ; 0.333239 -1.875286e-06 0.000000e+00 3.827325e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 48 + OE2_Lyso_5 CE_Lyso_6 1 0.000000e+00 1.355784e-06 ; 0.324351 -1.355784e-06 0.000000e+00 3.030012e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 50 + OE2_Lyso_5 C_Lyso_6 1 0.000000e+00 7.317237e-07 ; 0.308103 -7.317237e-07 0.000000e+00 2.649510e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 51 + OE2_Lyso_5 O_Lyso_6 1 0.000000e+00 4.393148e-06 ; 0.357738 -4.393148e-06 0.000000e+00 4.478243e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 52 + OE2_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.997579e-06 ; 0.354936 -3.997579e-06 0.000000e+00 4.961055e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 54 + OE2_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.754029e-06 ; 0.344084 -2.754029e-06 0.000000e+00 9.058935e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 55 + OE2_Lyso_5 CG_Lyso_7 1 0.000000e+00 3.354355e-06 ; 0.349785 -3.354355e-06 0.000000e+00 2.128699e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 56 + OE2_Lyso_5 CD1_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 57 + OE2_Lyso_5 CD2_Lyso_7 1 0.000000e+00 1.940873e-06 ; 0.334195 -1.940873e-06 0.000000e+00 1.425723e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 58 + OE2_Lyso_5 O_Lyso_7 1 0.000000e+00 4.489502e-06 ; 0.358385 -4.489502e-06 0.000000e+00 1.836978e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 60 OE2_Lyso_5 CA_Lyso_8 1 3.761717e-03 2.335356e-05 ; 0.428708 1.514813e-01 5.684629e-02 3.081605e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 62 OE2_Lyso_5 CB_Lyso_8 1 7.504215e-04 6.702595e-07 ; 0.310329 2.100427e-01 1.740621e-01 3.057620e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 63 OE2_Lyso_5 CG_Lyso_8 1 9.848971e-04 1.321018e-06 ; 0.332088 1.835748e-01 1.639746e-01 4.793440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 64 @@ -10686,10 +10839,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 CZ_Lyso_8 1 6.587394e-04 4.570374e-07 ; 0.297536 2.373644e-01 3.696964e-01 3.838822e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 67 OE2_Lyso_5 NH1_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 68 OE2_Lyso_5 NH2_Lyso_8 1 1.285412e-04 2.678186e-08 ; 0.243482 1.542354e-01 6.769423e-02 3.480250e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 42 69 - OE2_Lyso_5 C_Lyso_8 1 0.000000e+00 1.219389e-06 ; 0.321498 -1.219389e-06 6.670000e-06 2.528675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 42 70 - OE2_Lyso_5 O_Lyso_8 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 71 - OE2_Lyso_5 CA_Lyso_9 1 0.000000e+00 4.562174e-06 ; 0.358865 -4.562174e-06 1.394925e-04 6.023075e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 42 73 + OE2_Lyso_5 O_Lyso_8 1 0.000000e+00 2.488057e-06 ; 0.341184 -2.488057e-06 0.000000e+00 1.691800e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 42 71 OE2_Lyso_5 CG1_Lyso_9 1 1.112254e-03 2.141314e-06 ; 0.352706 1.444334e-01 5.342421e-02 3.316747e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 75 + OE2_Lyso_5 CG2_Lyso_9 1 0.000000e+00 1.281789e-06 ; 0.322838 -1.281789e-06 0.000000e+00 2.035877e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 76 OE2_Lyso_5 CD_Lyso_9 1 1.179931e-03 2.019328e-06 ; 0.345853 1.723640e-01 1.304115e-01 4.730152e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 42 77 OE2_Lyso_5 O_Lyso_9 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 79 OE2_Lyso_5 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 42 84 @@ -10757,7 +10909,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 446 OE2_Lyso_5 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 454 OE2_Lyso_5 O_Lyso_59 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 461 - OE2_Lyso_5 CG_Lyso_60 1 0.000000e+00 1.756829e-06 ; 0.331432 -1.756829e-06 8.722575e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 465 OE2_Lyso_5 CD_Lyso_60 1 4.106526e-04 5.849110e-07 ; 0.335430 7.207743e-02 5.767380e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 466 OE2_Lyso_5 CE_Lyso_60 1 4.136324e-04 2.892204e-07 ; 0.297922 1.478905e-01 2.480539e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 42 467 OE2_Lyso_5 NZ_Lyso_60 1 8.293329e-05 1.222092e-08 ; 0.229824 1.406999e-01 2.160004e-02 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 42 468 @@ -10897,8 +11048,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 1257 OE2_Lyso_5 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 42 1262 OE2_Lyso_5 O_Lyso_161 1 5.684467e-03 2.474816e-05 ; 0.404088 3.264199e-01 4.999555e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 42 1274 - OE2_Lyso_5 CA_Lyso_162 1 0.000000e+00 4.379848e-06 ; 0.357647 -4.379848e-06 1.474800e-04 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 42 1276 - OE2_Lyso_5 CB_Lyso_162 1 0.000000e+00 2.072283e-06 ; 0.336024 -2.072283e-06 1.839350e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1277 OE2_Lyso_5 CG_Lyso_162 1 2.229302e-03 8.697967e-06 ; 0.396772 1.428433e-01 2.182670e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1278 OE2_Lyso_5 CD_Lyso_162 1 4.008080e-03 5.164038e-06 ; 0.329870 7.777202e-01 3.835372e-02 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1279 OE2_Lyso_5 CE_Lyso_162 1 2.650377e-03 1.667756e-06 ; 0.292732 1.052987e+00 1.329016e-01 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 42 1280 @@ -10906,11 +11055,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_5 O1_Lyso_162 1 2.679289e-03 6.703126e-06 ; 0.368448 2.677328e-01 3.835855e-03 0.000000e+00 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 42 1283 OE2_Lyso_5 O2_Lyso_162 1 2.679289e-03 6.703126e-06 ; 0.368448 2.677328e-01 3.835855e-03 0.000000e+00 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 42 1284 C_Lyso_5 CG_Lyso_6 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.991047e-01 9.996041e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 48 + C_Lyso_5 SD_Lyso_6 1 0.000000e+00 3.491002e-06 ; 0.350950 -3.491002e-06 0.000000e+00 1.787781e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 43 49 + C_Lyso_5 CE_Lyso_6 1 0.000000e+00 3.770668e-06 ; 0.353212 -3.770668e-06 0.000000e+00 7.498387e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 50 C_Lyso_5 O_Lyso_6 1 0.000000e+00 3.404842e-06 ; 0.350220 -3.404842e-06 1.000000e+00 9.004326e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 43 52 C_Lyso_5 N_Lyso_7 1 0.000000e+00 8.359822e-07 ; 0.311542 -8.359822e-07 9.999921e-01 9.365147e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 43 53 C_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.686232e-06 ; 0.352546 -3.686232e-06 9.999755e-01 7.274539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 54 C_Lyso_5 CB_Lyso_7 1 0.000000e+00 1.495582e-05 ; 0.396188 -1.495582e-05 1.886785e-01 1.421812e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 55 + C_Lyso_5 CG_Lyso_7 1 0.000000e+00 1.227382e-05 ; 0.389716 -1.227382e-05 0.000000e+00 2.160517e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 56 + C_Lyso_5 CD1_Lyso_7 1 0.000000e+00 3.209175e-06 ; 0.348497 -3.209175e-06 0.000000e+00 2.582991e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 57 + C_Lyso_5 CD2_Lyso_7 1 0.000000e+00 3.209175e-06 ; 0.348497 -3.209175e-06 0.000000e+00 2.582991e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 58 C_Lyso_5 C_Lyso_7 1 3.181611e-03 1.351302e-05 ; 0.402424 1.872759e-01 9.912502e-01 2.698507e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 43 59 + C_Lyso_5 O_Lyso_7 1 0.000000e+00 4.770353e-07 ; 0.297312 -4.770353e-07 0.000000e+00 2.390753e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 43 60 C_Lyso_5 N_Lyso_8 1 1.620391e-03 2.059566e-06 ; 0.329124 3.187160e-01 1.000000e+00 2.170197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 43 61 C_Lyso_5 CA_Lyso_8 1 3.995725e-03 1.377822e-05 ; 0.388687 2.896929e-01 1.000000e+00 3.793537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 62 C_Lyso_5 CB_Lyso_8 1 2.810145e-03 6.539334e-06 ; 0.364027 3.019006e-01 9.999873e-01 2.999300e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 63 @@ -10925,23 +11080,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_5 CA_Lyso_9 1 1.222397e-02 1.102341e-04 ; 0.456230 3.388821e-01 9.787178e-01 7.585750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 73 C_Lyso_5 CB_Lyso_9 1 8.084113e-03 4.809996e-05 ; 0.425682 3.396723e-01 9.937132e-01 2.613700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 43 74 C_Lyso_5 CG1_Lyso_9 1 5.858309e-03 2.531900e-05 ; 0.403595 3.388738e-01 9.785624e-01 3.795725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 43 75 - C_Lyso_5 CG2_Lyso_9 1 0.000000e+00 5.417514e-06 ; 0.364041 -5.417514e-06 5.532950e-04 3.993175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 76 C_Lyso_5 CD_Lyso_9 1 4.381179e-03 1.480799e-05 ; 0.387392 3.240605e-01 7.358578e-01 7.922450e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 43 77 - C_Lyso_5 CB_Lyso_161 1 0.000000e+00 6.932329e-06 ; 0.371598 -6.932329e-06 6.040425e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 43 1265 - C_Lyso_5 CG_Lyso_161 1 0.000000e+00 4.708847e-06 ; 0.359812 -4.708847e-06 4.682500e-06 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1266 C_Lyso_5 CD1_Lyso_161 1 8.794943e-03 5.185279e-05 ; 0.425034 3.729357e-01 6.167882e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1267 C_Lyso_5 CD2_Lyso_161 1 8.794943e-03 5.185279e-05 ; 0.425034 3.729357e-01 6.167882e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1268 - C_Lyso_5 CE1_Lyso_161 1 0.000000e+00 3.694431e-06 ; 0.352611 -3.694431e-06 6.585750e-05 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1269 - C_Lyso_5 CE2_Lyso_161 1 0.000000e+00 3.694431e-06 ; 0.352611 -3.694431e-06 6.585750e-05 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 43 1270 - C_Lyso_5 CE_Lyso_162 1 0.000000e+00 6.806285e-06 ; 0.371030 -6.806285e-06 6.911850e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 43 1280 O_Lyso_5 O_Lyso_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 44 O_Lyso_5 CB_Lyso_6 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999948e-01 9.999551e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 47 - O_Lyso_5 CG_Lyso_6 1 0.000000e+00 5.970799e-06 ; 0.367003 -5.970799e-06 1.130680e-03 6.456089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 48 + O_Lyso_5 CG_Lyso_6 1 0.000000e+00 5.896107e-06 ; 0.366618 -5.896107e-06 1.130680e-03 6.456089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 48 + O_Lyso_5 SD_Lyso_6 1 0.000000e+00 1.853092e-06 ; 0.332908 -1.853092e-06 0.000000e+00 9.005744e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 44 49 + O_Lyso_5 CE_Lyso_6 1 0.000000e+00 2.784286e-06 ; 0.344397 -2.784286e-06 0.000000e+00 4.458804e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 50 O_Lyso_5 C_Lyso_6 1 0.000000e+00 3.659612e-07 ; 0.290817 -3.659612e-07 9.999978e-01 9.776851e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 51 O_Lyso_5 O_Lyso_6 1 0.000000e+00 1.672308e-06 ; 0.330073 -1.672308e-06 9.999862e-01 8.599296e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 44 52 O_Lyso_5 N_Lyso_7 1 0.000000e+00 1.602152e-06 ; 0.328896 -1.602152e-06 9.999044e-01 5.777039e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 44 53 O_Lyso_5 CA_Lyso_7 1 0.000000e+00 3.591927e-06 ; 0.351785 -3.591927e-06 9.988990e-01 4.271474e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 44 54 - O_Lyso_5 CB_Lyso_7 1 0.000000e+00 3.326615e-06 ; 0.349543 -3.326615e-06 2.858250e-05 1.449910e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 55 + O_Lyso_5 CB_Lyso_7 1 0.000000e+00 2.118848e-06 ; 0.336647 -2.118848e-06 2.858250e-05 1.449910e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 55 + O_Lyso_5 CG_Lyso_7 1 0.000000e+00 7.383337e-06 ; 0.373555 -7.383337e-06 0.000000e+00 2.276850e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 44 56 + O_Lyso_5 CD1_Lyso_7 1 0.000000e+00 2.951146e-06 ; 0.346072 -2.951146e-06 0.000000e+00 9.771853e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 57 + O_Lyso_5 CD2_Lyso_7 1 0.000000e+00 2.951146e-06 ; 0.346072 -2.951146e-06 0.000000e+00 9.771853e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 58 O_Lyso_5 C_Lyso_7 1 1.675264e-03 3.436555e-06 ; 0.356457 2.041660e-01 9.401391e-01 1.849194e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 59 O_Lyso_5 O_Lyso_7 1 2.415090e-03 1.567196e-05 ; 0.431882 9.304298e-02 4.362737e-01 7.281175e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 44 60 O_Lyso_5 N_Lyso_8 1 4.900752e-04 2.088094e-07 ; 0.274314 2.875513e-01 9.996348e-01 3.951690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 44 61 @@ -10961,7 +11115,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_5 CG1_Lyso_9 1 1.082777e-03 8.624719e-07 ; 0.304463 3.398390e-01 9.969061e-01 6.638200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 44 75 O_Lyso_5 CG2_Lyso_9 1 1.103752e-03 2.259163e-06 ; 0.356325 1.348142e-01 1.928716e-02 4.511850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 76 O_Lyso_5 CD_Lyso_9 1 1.388594e-03 1.444052e-06 ; 0.318299 3.338163e-01 8.878160e-01 9.094000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 44 77 - O_Lyso_5 C_Lyso_9 1 0.000000e+00 1.259753e-06 ; 0.322372 -1.259753e-06 4.693500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 44 78 O_Lyso_5 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 79 O_Lyso_5 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 84 O_Lyso_5 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 85 @@ -11163,24 +11316,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_5 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1255 O_Lyso_5 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1257 O_Lyso_5 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1262 - O_Lyso_5 CA_Lyso_161 1 0.000000e+00 7.679716e-06 ; 0.374782 -7.679716e-06 3.647500e-06 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 44 1264 - O_Lyso_5 CB_Lyso_161 1 0.000000e+00 2.260740e-06 ; 0.338471 -2.260740e-06 5.026950e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 44 1265 O_Lyso_5 CD1_Lyso_161 1 3.418295e-03 9.704540e-06 ; 0.376294 3.010122e-01 4.457732e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1267 O_Lyso_5 CD2_Lyso_161 1 3.418295e-03 9.704540e-06 ; 0.376294 3.010122e-01 4.457732e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1268 - O_Lyso_5 CE1_Lyso_161 1 0.000000e+00 1.013956e-06 ; 0.316593 -1.013956e-06 2.476200e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1269 - O_Lyso_5 CE2_Lyso_161 1 0.000000e+00 1.013956e-06 ; 0.316593 -1.013956e-06 2.476200e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 44 1270 - O_Lyso_5 O_Lyso_161 1 0.000000e+00 3.367882e-06 ; 0.349902 -3.367882e-06 4.991775e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 44 1274 - O_Lyso_5 CE_Lyso_162 1 0.000000e+00 2.161508e-06 ; 0.337207 -2.161508e-06 7.016100e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 44 1280 + O_Lyso_5 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 44 1274 O_Lyso_5 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1283 O_Lyso_5 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 44 1284 N_Lyso_6 SD_Lyso_6 1 0.000000e+00 5.097512e-06 ; 0.362198 -5.097512e-06 5.174595e-03 5.315333e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 45 49 - N_Lyso_6 CE_Lyso_6 1 0.000000e+00 3.964314e-06 ; 0.354689 -3.964314e-06 2.339350e-04 2.084828e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 50 + N_Lyso_6 CE_Lyso_6 1 0.000000e+00 3.202135e-06 ; 0.348434 -3.202135e-06 2.339350e-04 2.084828e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 50 N_Lyso_6 CA_Lyso_7 1 0.000000e+00 4.302726e-06 ; 0.357118 -4.302726e-06 9.999968e-01 9.999134e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 54 N_Lyso_6 CB_Lyso_7 1 0.000000e+00 6.228537e-06 ; 0.368298 -6.228537e-06 2.350657e-01 1.939032e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 55 N_Lyso_6 CG_Lyso_7 1 0.000000e+00 9.892589e-05 ; 0.463741 -9.892589e-05 1.099591e-02 1.858306e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 56 - N_Lyso_6 CD1_Lyso_7 1 0.000000e+00 2.798166e-06 ; 0.344540 -2.798166e-06 1.203075e-04 2.712376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 57 - N_Lyso_6 CD2_Lyso_7 1 0.000000e+00 2.798166e-06 ; 0.344540 -2.798166e-06 1.203075e-04 2.712376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 58 + N_Lyso_6 CD1_Lyso_7 1 0.000000e+00 1.452681e-06 ; 0.326223 -1.452681e-06 0.000000e+00 1.500645e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 57 + N_Lyso_6 CD2_Lyso_7 1 0.000000e+00 1.452681e-06 ; 0.326223 -1.452681e-06 0.000000e+00 1.500645e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 58 N_Lyso_6 C_Lyso_7 1 2.201697e-03 1.110132e-05 ; 0.414098 1.091642e-01 3.549738e-01 4.344240e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 45 59 + N_Lyso_6 O_Lyso_7 1 0.000000e+00 2.349310e-07 ; 0.280271 -2.349310e-07 0.000000e+00 1.875343e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 45 60 N_Lyso_6 N_Lyso_8 1 3.493153e-03 1.044323e-05 ; 0.379550 2.921060e-01 8.598850e-01 3.114002e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 45 61 N_Lyso_6 CA_Lyso_8 1 1.237157e-02 1.221501e-04 ; 0.463175 3.132535e-01 8.298823e-01 2.000625e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 62 N_Lyso_6 CB_Lyso_8 1 7.534381e-03 5.777805e-05 ; 0.444071 2.456249e-01 1.626708e-01 9.123925e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 63 @@ -11188,12 +11337,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_6 CA_Lyso_9 1 6.892093e-03 8.149084e-05 ; 0.477302 1.457248e-01 2.379291e-02 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 73 N_Lyso_6 CB_Lyso_9 1 1.188641e-02 1.101858e-04 ; 0.458331 3.205651e-01 6.879913e-01 1.676850e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 45 74 N_Lyso_6 CG1_Lyso_9 1 7.219375e-03 5.159724e-05 ; 0.438889 2.525298e-01 1.857866e-01 5.004200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 45 75 - N_Lyso_6 CG2_Lyso_9 1 0.000000e+00 3.186922e-06 ; 0.348295 -3.186922e-06 4.996875e-04 4.826425e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 76 N_Lyso_6 CD_Lyso_9 1 5.262059e-03 2.496912e-05 ; 0.409928 2.772350e-01 2.988647e-01 7.285700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 45 77 - N_Lyso_6 CZ3_Lyso_158 1 0.000000e+00 1.637743e-06 ; 0.329499 -1.637743e-06 6.400100e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1246 - N_Lyso_6 CH2_Lyso_158 1 0.000000e+00 1.902732e-06 ; 0.333643 -1.902732e-06 1.947250e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1247 - N_Lyso_6 CB_Lyso_161 1 0.000000e+00 3.939165e-06 ; 0.354501 -3.939165e-06 7.053900e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 45 1265 - N_Lyso_6 CG_Lyso_161 1 0.000000e+00 1.786621e-06 ; 0.331897 -1.786621e-06 3.279850e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1266 N_Lyso_6 CD1_Lyso_161 1 1.544252e-02 7.243511e-05 ; 0.409140 8.230519e-01 4.706418e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1267 N_Lyso_6 CD2_Lyso_161 1 1.544252e-02 7.243511e-05 ; 0.409140 8.230519e-01 4.706418e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1268 N_Lyso_6 CE1_Lyso_161 1 6.242852e-03 3.131613e-05 ; 0.413743 3.111273e-01 4.666022e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 45 1269 @@ -11209,7 +11353,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.315285e-05 ; 0.410882 -2.315285e-05 1.000000e+00 4.405367e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 62 CA_Lyso_6 CB_Lyso_8 1 8.663971e-03 1.737180e-04 ; 0.521220 1.080262e-01 8.496391e-01 1.062827e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 63 CA_Lyso_6 CG_Lyso_8 1 0.000000e+00 2.848220e-04 ; 0.506463 -2.848220e-04 1.570639e-02 1.269785e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 64 + CA_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.867135e-05 ; 0.403582 -1.867135e-05 0.000000e+00 3.649482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 46 65 + CA_Lyso_6 NE_Lyso_8 1 0.000000e+00 2.929041e-06 ; 0.345855 -2.929041e-06 0.000000e+00 6.383185e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 66 + CA_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.911088e-06 ; 0.361076 -4.911088e-06 0.000000e+00 8.153632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 46 67 + CA_Lyso_6 NH1_Lyso_8 1 0.000000e+00 3.858343e-06 ; 0.353889 -3.858343e-06 0.000000e+00 6.279215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 68 + CA_Lyso_6 NH2_Lyso_8 1 0.000000e+00 3.858343e-06 ; 0.353889 -3.858343e-06 0.000000e+00 6.279215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 69 CA_Lyso_6 C_Lyso_8 1 9.771304e-03 1.396778e-04 ; 0.492639 1.708905e-01 5.761667e-01 2.149915e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 46 70 + CA_Lyso_6 O_Lyso_8 1 0.000000e+00 2.645197e-06 ; 0.342929 -2.645197e-06 0.000000e+00 3.010994e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 46 71 CA_Lyso_6 N_Lyso_9 1 7.363959e-03 3.987364e-05 ; 0.419047 3.399985e-01 9.999702e-01 9.891450e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 46 72 CA_Lyso_6 CA_Lyso_9 1 1.169415e-02 1.333500e-04 ; 0.474429 2.563798e-01 1.000000e+00 7.201802e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 73 CA_Lyso_6 CB_Lyso_9 1 5.711214e-03 3.298792e-05 ; 0.423582 2.471963e-01 1.000000e+00 8.593847e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 46 74 @@ -11226,7 +11376,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CG_Lyso_101 1 9.305613e-03 1.269242e-04 ; 0.488802 1.705633e-01 2.473657e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 784 CA_Lyso_6 ND2_Lyso_101 1 5.621395e-02 5.353381e-04 ; 0.460395 1.475707e+00 8.961234e-01 2.500900e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 46 786 CA_Lyso_6 CE3_Lyso_158 1 5.061249e-02 7.264072e-04 ; 0.492970 8.816076e-01 6.130589e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1244 - CA_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 2.443675e-05 ; 0.412734 -2.443675e-05 3.115000e-06 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1245 CA_Lyso_6 CZ3_Lyso_158 1 5.397826e-02 5.051122e-04 ; 0.459052 1.442082e+00 7.699062e-01 2.495975e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1246 CA_Lyso_6 CH2_Lyso_158 1 5.727600e-02 6.418684e-04 ; 0.473056 1.277731e+00 3.665987e-01 3.958000e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1247 CA_Lyso_6 CA_Lyso_161 1 1.204927e-01 3.824467e-03 ; 0.562689 9.490526e-01 8.312722e-02 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 46 1264 @@ -11238,30 +11387,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_6 CE2_Lyso_161 1 1.226404e-02 2.511902e-05 ; 0.356365 1.496941e+00 9.862835e-01 2.501050e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1270 CA_Lyso_6 CZ_Lyso_161 1 3.498037e-02 2.041821e-04 ; 0.424325 1.498205e+00 9.919268e-01 2.498750e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 46 1271 CA_Lyso_6 OH_Lyso_161 1 3.200652e-02 1.952112e-04 ; 0.427443 1.311934e+00 4.278139e-01 9.730000e-06 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 46 1272 - CA_Lyso_6 CE_Lyso_162 1 0.000000e+00 3.576881e-05 ; 0.426048 -3.576881e-05 4.934775e-04 2.396275e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 46 1280 CB_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.199396e-05 ; 0.409127 -2.199396e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 54 CB_Lyso_6 CB_Lyso_7 1 0.000000e+00 1.222970e-05 ; 0.389599 -1.222970e-05 9.982217e-01 5.015337e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 55 CB_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.815132e-05 ; 0.417630 -2.815132e-05 9.818247e-01 2.696109e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 56 CB_Lyso_6 CD1_Lyso_7 1 2.135520e-03 8.805368e-06 ; 0.400443 1.294791e-01 6.581851e-01 5.448719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 57 CB_Lyso_6 CD2_Lyso_7 1 2.135520e-03 8.805368e-06 ; 0.400443 1.294791e-01 6.581851e-01 5.448719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 58 CB_Lyso_6 C_Lyso_7 1 0.000000e+00 9.647679e-05 ; 0.462774 -9.647679e-05 2.726288e-02 6.134428e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 59 - CB_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.797914e-05 ; 0.402313 -1.797914e-05 7.632950e-04 1.269482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 73 + CB_Lyso_6 O_Lyso_7 1 0.000000e+00 1.978366e-06 ; 0.334728 -1.978366e-06 0.000000e+00 2.658223e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 47 60 + CB_Lyso_6 N_Lyso_8 1 0.000000e+00 3.025704e-06 ; 0.346792 -3.025704e-06 0.000000e+00 8.704663e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 61 + CB_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.588364e-05 ; 0.414717 -2.588364e-05 0.000000e+00 1.300667e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 62 + CB_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.110570e-05 ; 0.386482 -1.110570e-05 0.000000e+00 6.202174e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 63 + CB_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.384825e-05 ; 0.393655 -1.384825e-05 0.000000e+00 7.697456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 64 + CB_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.176448e-05 ; 0.388342 -1.176448e-05 0.000000e+00 3.988672e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 65 + CB_Lyso_6 NE_Lyso_8 1 0.000000e+00 1.990298e-06 ; 0.334896 -1.990298e-06 0.000000e+00 1.290792e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 66 + CB_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.695664e-06 ; 0.359728 -4.695664e-06 0.000000e+00 1.546903e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 67 + CB_Lyso_6 NH1_Lyso_8 1 0.000000e+00 3.827640e-06 ; 0.353653 -3.827640e-06 0.000000e+00 1.416518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 68 + CB_Lyso_6 NH2_Lyso_8 1 0.000000e+00 3.827640e-06 ; 0.353653 -3.827640e-06 0.000000e+00 1.416518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 69 + CB_Lyso_6 C_Lyso_8 1 0.000000e+00 3.577280e-06 ; 0.351665 -3.577280e-06 0.000000e+00 2.443912e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 70 + CB_Lyso_6 O_Lyso_8 1 0.000000e+00 2.851919e-06 ; 0.345087 -2.851919e-06 0.000000e+00 3.478245e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 47 71 + CB_Lyso_6 N_Lyso_9 1 0.000000e+00 3.851007e-06 ; 0.353833 -3.851007e-06 0.000000e+00 1.967140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 47 72 + CB_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.488959e-05 ; 0.396041 -1.488959e-05 7.632950e-04 1.269482e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 73 CB_Lyso_6 CB_Lyso_9 1 1.680870e-02 3.643826e-04 ; 0.528045 1.938432e-01 4.132062e-01 9.913450e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 74 CB_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.288703e-05 ; 0.391303 -1.288703e-05 3.248347e-03 1.067700e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 47 75 - CB_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.203385e-05 ; 0.389075 -1.203385e-05 7.815950e-04 7.002117e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 76 + CB_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.095683e-05 ; 0.386047 -1.095683e-05 7.815950e-04 7.002117e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 76 CB_Lyso_6 CD_Lyso_9 1 4.051037e-03 5.132000e-05 ; 0.482822 7.994396e-02 4.379449e-02 9.404377e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 47 77 - CB_Lyso_6 CA_Lyso_10 1 0.000000e+00 5.457706e-05 ; 0.441317 -5.457706e-05 1.335250e-05 5.872075e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 47 81 CB_Lyso_6 CG_Lyso_10 1 6.206933e-03 5.991129e-05 ; 0.461429 1.607628e-01 3.177747e-02 1.400200e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 47 83 CB_Lyso_6 OD1_Lyso_10 1 2.424456e-03 7.311433e-06 ; 0.380100 2.009861e-01 7.236507e-02 1.513192e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 47 84 CB_Lyso_6 OD2_Lyso_10 1 2.424456e-03 7.311433e-06 ; 0.380100 2.009861e-01 7.236507e-02 1.513192e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 47 85 CB_Lyso_6 CA_Lyso_97 1 4.566195e-02 1.027208e-03 ; 0.531313 5.074466e-01 1.132075e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 47 759 CB_Lyso_6 CB_Lyso_97 1 5.014944e-02 6.142541e-04 ; 0.480117 1.023586e+00 1.163810e-01 4.287000e-05 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 47 760 - CB_Lyso_6 C_Lyso_97 1 0.000000e+00 8.023642e-06 ; 0.376153 -8.023642e-06 1.880750e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 761 - CB_Lyso_6 CA_Lyso_98 1 0.000000e+00 3.578555e-05 ; 0.426065 -3.578555e-05 4.917225e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 47 764 CB_Lyso_6 CB_Lyso_101 1 6.353697e-02 9.076895e-04 ; 0.492589 1.111874e+00 1.733772e-01 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 47 783 CB_Lyso_6 CG_Lyso_101 1 3.410904e-02 3.056641e-04 ; 0.455753 9.515564e-01 8.407223e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 784 CB_Lyso_6 ND2_Lyso_101 1 2.075069e-02 7.191036e-05 ; 0.389009 1.496972e+00 9.864235e-01 2.501275e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 47 786 - CB_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.294667e-06 ; 0.373179 -7.294667e-06 4.100350e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1241 CB_Lyso_6 CE3_Lyso_158 1 3.931252e-02 2.801210e-04 ; 0.438668 1.379292e+00 5.798611e-01 2.498800e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1244 CB_Lyso_6 CZ2_Lyso_158 1 3.797400e-02 3.393467e-04 ; 0.455540 1.062354e+00 1.386422e-01 7.417725e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1245 CB_Lyso_6 CZ3_Lyso_158 1 1.368631e-02 3.128695e-05 ; 0.362949 1.496750e+00 9.854351e-01 4.208275e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 47 1246 @@ -11282,12 +11439,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CG_Lyso_7 1 5.451566e-03 6.831952e-05 ; 0.481952 1.087521e-01 8.499406e-01 1.048456e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 56 CG_Lyso_6 CD1_Lyso_7 1 2.783905e-03 1.249689e-05 ; 0.406154 1.550411e-01 6.811679e-01 3.448102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 57 CG_Lyso_6 CD2_Lyso_7 1 2.783905e-03 1.249689e-05 ; 0.406154 1.550411e-01 6.811679e-01 3.448102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 58 - CG_Lyso_6 C_Lyso_7 1 0.000000e+00 1.121780e-05 ; 0.386805 -1.121780e-05 1.191000e-05 2.779094e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 59 + CG_Lyso_6 C_Lyso_7 1 0.000000e+00 6.575021e-06 ; 0.369963 -6.575021e-06 1.191000e-05 2.779094e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 59 + CG_Lyso_6 O_Lyso_7 1 0.000000e+00 3.370062e-06 ; 0.349921 -3.370062e-06 0.000000e+00 1.929871e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 48 60 + CG_Lyso_6 N_Lyso_8 1 0.000000e+00 3.218587e-06 ; 0.348582 -3.218587e-06 0.000000e+00 5.400797e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 61 + CG_Lyso_6 CA_Lyso_8 1 0.000000e+00 2.716158e-05 ; 0.416386 -2.716158e-05 0.000000e+00 1.231647e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 62 + CG_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.372249e-05 ; 0.393356 -1.372249e-05 0.000000e+00 6.230300e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 63 + CG_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.757174e-05 ; 0.401545 -1.757174e-05 0.000000e+00 6.678162e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 64 + CG_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.255941e-05 ; 0.390464 -1.255941e-05 0.000000e+00 4.297600e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 65 + CG_Lyso_6 NE_Lyso_8 1 0.000000e+00 4.163712e-06 ; 0.356142 -4.163712e-06 0.000000e+00 1.289183e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 66 + CG_Lyso_6 CZ_Lyso_8 1 0.000000e+00 3.831440e-06 ; 0.353682 -3.831440e-06 0.000000e+00 1.550472e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 67 + CG_Lyso_6 NH1_Lyso_8 1 0.000000e+00 6.212764e-06 ; 0.368220 -6.212764e-06 0.000000e+00 9.986307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 68 + CG_Lyso_6 NH2_Lyso_8 1 0.000000e+00 6.212764e-06 ; 0.368220 -6.212764e-06 0.000000e+00 9.986307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 48 69 + CG_Lyso_6 C_Lyso_8 1 0.000000e+00 3.580634e-06 ; 0.351693 -3.580634e-06 0.000000e+00 1.453556e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 70 + CG_Lyso_6 O_Lyso_8 1 0.000000e+00 3.768935e-06 ; 0.353198 -3.768935e-06 0.000000e+00 2.201717e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 48 71 + CG_Lyso_6 CA_Lyso_9 1 0.000000e+00 1.505810e-05 ; 0.396413 -1.505810e-05 0.000000e+00 1.003080e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 73 CG_Lyso_6 CB_Lyso_9 1 1.430434e-02 3.283122e-04 ; 0.533093 1.558075e-01 1.647273e-01 8.216497e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 74 - CG_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.679392e-05 ; 0.400033 -1.679392e-05 1.554000e-04 9.575375e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 75 - CG_Lyso_6 CG2_Lyso_9 1 0.000000e+00 9.578789e-06 ; 0.381747 -9.578789e-06 5.179575e-04 6.589680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 76 + CG_Lyso_6 CG1_Lyso_9 1 0.000000e+00 1.153865e-05 ; 0.387715 -1.153865e-05 1.554000e-04 9.575375e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 75 + CG_Lyso_6 CG2_Lyso_9 1 0.000000e+00 7.777314e-06 ; 0.375177 -7.777314e-06 5.179575e-04 6.589680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 76 CG_Lyso_6 CD_Lyso_9 1 0.000000e+00 7.200558e-06 ; 0.372775 -7.200558e-06 2.348912e-03 9.375495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 48 77 - CG_Lyso_6 CA_Lyso_10 1 0.000000e+00 3.809918e-05 ; 0.428295 -3.809918e-05 3.955950e-04 8.934850e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 48 81 CG_Lyso_6 CB_Lyso_10 1 1.389509e-02 2.058029e-04 ; 0.495562 2.345369e-01 1.314159e-01 1.099497e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 48 82 CG_Lyso_6 CG_Lyso_10 1 8.744457e-03 6.065152e-05 ; 0.436702 3.151839e-01 7.422386e-01 1.724092e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 48 83 CG_Lyso_6 OD1_Lyso_10 1 2.061366e-03 3.246938e-06 ; 0.341104 3.271721e-01 8.341684e-01 1.538457e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 48 84 @@ -11295,24 +11464,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CA_Lyso_97 1 7.688133e-02 1.750485e-03 ; 0.532381 8.441571e-01 5.176927e-02 1.437250e-05 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 759 CG_Lyso_6 CB_Lyso_97 1 5.706446e-02 7.036111e-04 ; 0.480649 1.157014e+00 2.125686e-01 4.733450e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 760 CG_Lyso_6 C_Lyso_97 1 1.744323e-02 1.814188e-04 ; 0.467207 4.192870e-01 7.603585e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 761 - CG_Lyso_6 O_Lyso_97 1 0.000000e+00 2.731207e-06 ; 0.343845 -2.731207e-06 1.034750e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 48 762 - CG_Lyso_6 N_Lyso_98 1 0.000000e+00 5.876807e-06 ; 0.366518 -5.876807e-06 1.987000e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 763 CG_Lyso_6 CA_Lyso_98 1 9.288898e-02 2.050660e-03 ; 0.529649 1.051901e+00 1.322515e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 764 - CG_Lyso_6 CB_Lyso_98 1 0.000000e+00 1.952041e-05 ; 0.405080 -1.952041e-05 1.038250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 765 CG_Lyso_6 CA_Lyso_101 1 9.635688e-02 2.227748e-03 ; 0.533741 1.041932e+00 1.264313e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 782 CG_Lyso_6 CB_Lyso_101 1 4.856110e-02 3.938769e-04 ; 0.448241 1.496775e+00 9.855456e-01 2.501300e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 783 CG_Lyso_6 CG_Lyso_101 1 3.105548e-02 1.611882e-04 ; 0.416101 1.495834e+00 9.813668e-01 2.646200e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 784 - CG_Lyso_6 OD1_Lyso_101 1 0.000000e+00 2.099710e-06 ; 0.336393 -2.099710e-06 8.635100e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 48 785 CG_Lyso_6 ND2_Lyso_101 1 5.335238e-03 4.875279e-06 ; 0.311512 1.459648e+00 9.991151e-01 1.372925e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 48 786 - CG_Lyso_6 CG_Lyso_148 1 0.000000e+00 1.712092e-05 ; 0.400677 -1.712092e-05 5.476325e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1165 - CG_Lyso_6 CA_Lyso_149 1 0.000000e+00 4.315897e-05 ; 0.432769 -4.315897e-05 1.023450e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1174 - CG_Lyso_6 CB_Lyso_149 1 0.000000e+00 5.157965e-05 ; 0.439245 -5.157965e-05 1.704500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1175 + CG_Lyso_6 NH1_Lyso_145 1 0.000000e+00 3.676082e-07 ; 0.290926 -3.676082e-07 0.000000e+00 1.726322e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 1144 + CG_Lyso_6 NH2_Lyso_145 1 0.000000e+00 3.676082e-07 ; 0.290926 -3.676082e-07 0.000000e+00 1.726322e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 48 1145 CG_Lyso_6 CG1_Lyso_149 1 4.242510e-02 5.799187e-04 ; 0.488980 7.759230e-01 3.804378e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1176 CG_Lyso_6 CG2_Lyso_149 1 4.242510e-02 5.799187e-04 ; 0.488980 7.759230e-01 3.804378e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1177 CG_Lyso_6 CB_Lyso_152 1 3.340583e-02 8.131404e-04 ; 0.538341 3.430987e-01 5.390560e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 48 1197 CG_Lyso_6 CG2_Lyso_152 1 1.614658e-02 2.309181e-04 ; 0.492678 2.822560e-01 4.095795e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 48 1199 - CG_Lyso_6 CB_Lyso_158 1 0.000000e+00 2.727417e-05 ; 0.416530 -2.727417e-05 6.372500e-06 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1238 - CG_Lyso_6 CD2_Lyso_158 1 0.000000e+00 7.157297e-06 ; 0.372588 -7.157297e-06 4.749050e-04 4.625000e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1241 + CG_Lyso_6 NE1_Lyso_158 1 0.000000e+00 4.822483e-07 ; 0.297581 -4.822483e-07 0.000000e+00 1.844690e-03 0.001571 0.001145 4.822483e-06 0.522766 True md_ensemble 48 1242 + CG_Lyso_6 CE2_Lyso_158 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 0.000000e+00 1.889125e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1243 CG_Lyso_6 CE3_Lyso_158 1 4.081181e-02 2.892308e-04 ; 0.438271 1.439684e+00 7.616168e-01 7.802925e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1244 CG_Lyso_6 CZ2_Lyso_158 1 1.481285e-02 1.463890e-04 ; 0.463246 3.747216e-01 3.885309e-02 7.156477e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1245 CG_Lyso_6 CZ3_Lyso_158 1 9.734576e-03 1.932068e-05 ; 0.354501 1.226173e+00 9.912771e-01 3.908467e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1246 @@ -11326,6 +11490,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_6 CE2_Lyso_161 1 3.705225e-03 2.823804e-06 ; 0.302229 1.215443e+00 9.863889e-01 4.082235e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1270 CG_Lyso_6 CZ_Lyso_161 1 4.312489e-03 3.243770e-06 ; 0.301569 1.433329e+00 9.999884e-01 1.547495e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 48 1271 CG_Lyso_6 OH_Lyso_161 1 4.874564e-03 3.963005e-06 ; 0.305503 1.498949e+00 9.952665e-01 4.841625e-04 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 48 1272 + CG_Lyso_6 CE_Lyso_162 1 0.000000e+00 1.728439e-06 ; 0.330982 -1.728439e-06 0.000000e+00 1.986402e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 48 1280 + CG_Lyso_6 NZ_Lyso_162 1 0.000000e+00 7.958937e-07 ; 0.310269 -7.958937e-07 0.000000e+00 2.057372e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 48 1281 SD_Lyso_6 C_Lyso_6 1 0.000000e+00 1.879112e-05 ; 0.403797 -1.879112e-05 9.610905e-01 5.697980e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 51 SD_Lyso_6 O_Lyso_6 1 0.000000e+00 2.927594e-06 ; 0.345841 -2.927594e-06 2.902450e-03 6.654147e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 52 SD_Lyso_6 N_Lyso_7 1 0.000000e+00 8.081269e-06 ; 0.376377 -8.081269e-06 4.863874e-02 1.264065e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 53 @@ -11334,10 +11500,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CG_Lyso_7 1 5.632769e-03 6.072224e-05 ; 0.470007 1.306279e-01 2.631219e-01 2.130605e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 56 SD_Lyso_6 CD1_Lyso_7 1 3.361557e-03 1.282123e-05 ; 0.395274 2.203390e-01 4.231514e-01 6.097177e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 57 SD_Lyso_6 CD2_Lyso_7 1 3.361557e-03 1.282123e-05 ; 0.395274 2.203390e-01 4.231514e-01 6.097177e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 58 + SD_Lyso_6 C_Lyso_7 1 0.000000e+00 1.733816e-06 ; 0.331068 -1.733816e-06 0.000000e+00 1.869379e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 59 + SD_Lyso_6 O_Lyso_7 1 0.000000e+00 1.795927e-06 ; 0.332040 -1.795927e-06 0.000000e+00 3.028868e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 60 + SD_Lyso_6 N_Lyso_8 1 0.000000e+00 1.794801e-06 ; 0.332023 -1.794801e-06 0.000000e+00 4.167612e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 61 + SD_Lyso_6 CA_Lyso_8 1 0.000000e+00 7.164315e-06 ; 0.372619 -7.164315e-06 0.000000e+00 1.709018e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 62 + SD_Lyso_6 CB_Lyso_8 1 0.000000e+00 4.369228e-06 ; 0.357575 -4.369228e-06 0.000000e+00 1.645533e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 63 + SD_Lyso_6 CG_Lyso_8 1 0.000000e+00 6.716928e-06 ; 0.370622 -6.716928e-06 0.000000e+00 2.289506e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 64 + SD_Lyso_6 CD_Lyso_8 1 0.000000e+00 6.966398e-06 ; 0.371750 -6.966398e-06 0.000000e+00 2.157309e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 65 + SD_Lyso_6 NE_Lyso_8 1 0.000000e+00 2.165750e-06 ; 0.337262 -2.165750e-06 0.000000e+00 8.811737e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 66 + SD_Lyso_6 CZ_Lyso_8 1 0.000000e+00 2.436351e-06 ; 0.340587 -2.436351e-06 0.000000e+00 1.310045e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 67 + SD_Lyso_6 NH1_Lyso_8 1 0.000000e+00 2.377132e-06 ; 0.339890 -2.377132e-06 0.000000e+00 1.728239e-02 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 68 + SD_Lyso_6 NH2_Lyso_8 1 0.000000e+00 2.377132e-06 ; 0.339890 -2.377132e-06 0.000000e+00 1.728239e-02 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 49 69 + SD_Lyso_6 C_Lyso_8 1 0.000000e+00 3.029408e-06 ; 0.346827 -3.029408e-06 0.000000e+00 3.568877e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 70 + SD_Lyso_6 O_Lyso_8 1 0.000000e+00 9.343975e-07 ; 0.314445 -9.343975e-07 0.000000e+00 9.319120e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 49 71 + SD_Lyso_6 CA_Lyso_9 1 0.000000e+00 5.266620e-06 ; 0.363185 -5.266620e-06 0.000000e+00 5.958667e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 73 + SD_Lyso_6 CB_Lyso_9 1 0.000000e+00 1.610386e-05 ; 0.398637 -1.610386e-05 0.000000e+00 5.512495e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 74 + SD_Lyso_6 CG1_Lyso_9 1 0.000000e+00 3.808868e-06 ; 0.353508 -3.808868e-06 0.000000e+00 6.258652e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 75 + SD_Lyso_6 CG2_Lyso_9 1 0.000000e+00 5.749207e-06 ; 0.365848 -5.749207e-06 0.000000e+00 4.933682e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 76 + SD_Lyso_6 CD_Lyso_9 1 0.000000e+00 5.697312e-06 ; 0.365572 -5.697312e-06 0.000000e+00 7.149572e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 49 77 + SD_Lyso_6 CA_Lyso_10 1 0.000000e+00 1.370215e-05 ; 0.393308 -1.370215e-05 0.000000e+00 1.700915e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 49 81 + SD_Lyso_6 CB_Lyso_10 1 0.000000e+00 7.102941e-06 ; 0.372352 -7.102941e-06 0.000000e+00 2.687425e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 49 82 + SD_Lyso_6 CG_Lyso_10 1 0.000000e+00 3.047662e-06 ; 0.347001 -3.047662e-06 0.000000e+00 3.732725e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 49 83 SD_Lyso_6 OD1_Lyso_10 1 1.033029e-03 3.440501e-06 ; 0.386442 7.754319e-02 1.372175e-02 3.085910e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 49 84 SD_Lyso_6 OD2_Lyso_10 1 1.033029e-03 3.440501e-06 ; 0.386442 7.754319e-02 1.372175e-02 3.085910e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 49 85 - SD_Lyso_6 CG1_Lyso_94 1 0.000000e+00 5.306906e-06 ; 0.363416 -5.306906e-06 5.948975e-04 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 732 - SD_Lyso_6 CG2_Lyso_94 1 0.000000e+00 5.306906e-06 ; 0.363416 -5.306906e-06 5.948975e-04 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 733 SD_Lyso_6 CA_Lyso_97 1 3.554019e-02 2.111143e-04 ; 0.425565 1.495760e+00 9.810408e-01 5.820400e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 759 SD_Lyso_6 CB_Lyso_97 1 1.312533e-02 3.356477e-05 ; 0.369796 1.283148e+00 9.721745e-01 2.963757e-03 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 760 SD_Lyso_6 C_Lyso_97 1 1.299111e-02 2.818851e-05 ; 0.359808 1.496787e+00 9.856002e-01 2.498550e-04 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 761 @@ -11346,25 +11531,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CA_Lyso_98 1 2.453822e-02 1.004108e-04 ; 0.399935 1.499152e+00 9.961806e-01 2.499600e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 764 SD_Lyso_6 CB_Lyso_98 1 3.147555e-02 2.139210e-04 ; 0.435225 1.157799e+00 2.133231e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 765 SD_Lyso_6 C_Lyso_98 1 3.686260e-03 2.225862e-05 ; 0.426729 1.526208e-01 2.281177e-03 0.000000e+00 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 766 - SD_Lyso_6 N_Lyso_101 1 0.000000e+00 1.635021e-06 ; 0.329453 -1.635021e-06 7.687725e-04 0.000000e+00 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 781 SD_Lyso_6 CA_Lyso_101 1 6.082882e-02 6.238151e-04 ; 0.466113 1.482869e+00 9.255743e-01 2.512850e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 782 SD_Lyso_6 CB_Lyso_101 1 1.142603e-02 2.176872e-05 ; 0.352092 1.499332e+00 9.969898e-01 3.179100e-04 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 783 SD_Lyso_6 CG_Lyso_101 1 1.311687e-02 3.218570e-05 ; 0.367259 1.336402e+00 9.926534e-01 2.379465e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 784 - SD_Lyso_6 OD1_Lyso_101 1 0.000000e+00 1.229816e-06 ; 0.321726 -1.229816e-06 5.345500e-05 1.073960e-03 0.001571 0.001145 8.466732e-07 0.452214 True md_ensemble 49 785 SD_Lyso_6 ND2_Lyso_101 1 2.461195e-03 1.572964e-06 ; 0.293491 9.627499e-01 9.982492e-01 1.292857e-02 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 49 786 - SD_Lyso_6 CG_Lyso_148 1 0.000000e+00 1.156075e-05 ; 0.387777 -1.156075e-05 5.715000e-06 0.000000e+00 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1165 + SD_Lyso_6 CD_Lyso_145 1 0.000000e+00 6.573869e-06 ; 0.369957 -6.573869e-06 0.000000e+00 1.256540e-03 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1141 + SD_Lyso_6 CZ_Lyso_145 1 0.000000e+00 4.705815e-07 ; 0.296975 -4.705815e-07 0.000000e+00 3.154017e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1143 + SD_Lyso_6 NH1_Lyso_145 1 0.000000e+00 3.500078e-07 ; 0.289739 -3.500078e-07 0.000000e+00 3.481405e-03 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 1144 + SD_Lyso_6 NH2_Lyso_145 1 0.000000e+00 3.500078e-07 ; 0.289739 -3.500078e-07 0.000000e+00 3.481405e-03 0.001571 0.001145 1.544132e-06 0.475436 True md_ensemble 49 1145 SD_Lyso_6 CA_Lyso_149 1 2.569976e-02 3.625062e-04 ; 0.491546 4.554942e-01 8.953870e-03 0.000000e+00 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1174 SD_Lyso_6 CB_Lyso_149 1 1.743724e-02 2.490787e-04 ; 0.492580 3.051818e-01 4.542442e-03 0.000000e+00 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1175 SD_Lyso_6 CG1_Lyso_149 1 2.847151e-02 1.969712e-04 ; 0.436515 1.028864e+00 1.191880e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1176 SD_Lyso_6 CG2_Lyso_149 1 2.847151e-02 1.969712e-04 ; 0.436515 1.028864e+00 1.191880e-01 0.000000e+00 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1177 SD_Lyso_6 CB_Lyso_152 1 5.605455e-02 7.438019e-04 ; 0.486565 1.056099e+00 1.347818e-01 1.946450e-04 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1197 - SD_Lyso_6 OG1_Lyso_152 1 0.000000e+00 1.415745e-06 ; 0.325523 -1.415745e-06 2.746350e-04 0.000000e+00 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 49 1198 SD_Lyso_6 CG2_Lyso_152 1 3.158396e-02 2.308972e-04 ; 0.440547 1.080077e+00 1.501917e-01 2.459500e-04 0.001571 0.001145 4.838878e-06 0.522914 True md_ensemble 49 1199 - SD_Lyso_6 CD2_Lyso_158 1 0.000000e+00 8.265610e-07 ; 0.311248 -8.265610e-07 5.130975e-04 3.759275e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1241 + SD_Lyso_6 CD2_Lyso_158 1 0.000000e+00 5.111091e-07 ; 0.299026 -5.111091e-07 5.130975e-04 3.759275e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1241 + SD_Lyso_6 NE1_Lyso_158 1 0.000000e+00 5.695757e-07 ; 0.301737 -5.695757e-07 0.000000e+00 5.730925e-03 0.001571 0.001145 2.025676e-06 0.486313 True md_ensemble 49 1242 + SD_Lyso_6 CE2_Lyso_158 1 0.000000e+00 9.787728e-07 ; 0.315663 -9.787728e-07 0.000000e+00 1.064496e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1243 SD_Lyso_6 CE3_Lyso_158 1 1.333335e-02 6.169111e-05 ; 0.408207 7.204365e-01 2.479310e-01 9.588540e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1244 SD_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 4.512410e-05 ; 0.434378 -4.512410e-05 3.541358e-02 2.707735e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1245 SD_Lyso_6 CZ3_Lyso_158 1 5.241538e-03 8.605534e-06 ; 0.343468 7.981411e-01 9.864817e-01 2.686293e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1246 SD_Lyso_6 CH2_Lyso_158 1 5.213532e-03 9.762078e-06 ; 0.351076 6.960842e-01 8.450482e-01 3.647971e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1247 + SD_Lyso_6 CA_Lyso_161 1 0.000000e+00 1.336327e-06 ; 0.323961 -1.336327e-06 0.000000e+00 1.719480e-03 0.001571 0.001145 1.336327e-05 0.569107 True md_ensemble 49 1264 SD_Lyso_6 CB_Lyso_161 1 0.000000e+00 1.297017e-04 ; 0.474328 -1.297017e-04 1.739302e-03 1.141738e-02 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1265 SD_Lyso_6 CG_Lyso_161 1 5.850329e-03 3.344032e-05 ; 0.422845 2.558763e-01 1.952202e-02 6.149240e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1266 SD_Lyso_6 CD1_Lyso_161 1 1.199749e-02 5.469182e-05 ; 0.407198 6.579581e-01 2.168004e-01 1.111693e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1267 @@ -11373,22 +11561,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 SD_Lyso_6 CE2_Lyso_161 1 1.206756e-02 3.904676e-05 ; 0.384587 9.323814e-01 8.883050e-01 1.319526e-02 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1270 SD_Lyso_6 CZ_Lyso_161 1 1.394231e-02 4.522398e-05 ; 0.384744 1.074585e+00 9.475673e-01 7.407007e-03 0.001571 0.001145 2.660570e-06 0.497488 True md_ensemble 49 1271 SD_Lyso_6 OH_Lyso_161 1 1.267123e-02 3.233753e-05 ; 0.369670 1.241283e+00 8.215366e-01 3.025605e-03 0.001571 0.001145 1.169207e-06 0.464543 True md_ensemble 49 1272 + SD_Lyso_6 CE_Lyso_162 1 0.000000e+00 6.485086e-07 ; 0.305019 -6.485086e-07 0.000000e+00 1.809435e-03 0.001571 0.001145 6.485086e-06 0.535831 True md_ensemble 49 1280 + SD_Lyso_6 NZ_Lyso_162 1 0.000000e+00 6.846448e-07 ; 0.306400 -6.846448e-07 0.000000e+00 2.178125e-03 0.001571 0.001145 2.659333e-06 0.497469 True md_ensemble 49 1281 CE_Lyso_6 C_Lyso_6 1 0.000000e+00 9.706424e-06 ; 0.382169 -9.706424e-06 9.510400e-03 2.533427e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 51 - CE_Lyso_6 O_Lyso_6 1 0.000000e+00 1.930854e-06 ; 0.334051 -1.930854e-06 7.176325e-04 5.854825e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 52 + CE_Lyso_6 O_Lyso_6 1 0.000000e+00 1.770615e-06 ; 0.331648 -1.770615e-06 7.176325e-04 5.854825e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 52 CE_Lyso_6 N_Lyso_7 1 0.000000e+00 2.814176e-06 ; 0.344704 -2.814176e-06 6.225235e-03 5.776712e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 53 CE_Lyso_6 CA_Lyso_7 1 0.000000e+00 2.765163e-05 ; 0.417007 -2.765163e-05 7.005950e-03 7.325518e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 54 CE_Lyso_6 CB_Lyso_7 1 0.000000e+00 6.457503e-06 ; 0.369407 -6.457503e-06 3.793782e-03 1.392702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 55 CE_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.704705e-06 ; 0.343566 -2.704705e-06 1.020350e-02 2.507854e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 56 CE_Lyso_6 CD1_Lyso_7 1 0.000000e+00 7.863458e-06 ; 0.375521 -7.863458e-06 6.560652e-03 8.859405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 57 CE_Lyso_6 CD2_Lyso_7 1 0.000000e+00 7.863458e-06 ; 0.375521 -7.863458e-06 6.560652e-03 8.859405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 58 + CE_Lyso_6 C_Lyso_7 1 0.000000e+00 3.073887e-06 ; 0.347249 -3.073887e-06 0.000000e+00 2.744685e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 59 + CE_Lyso_6 O_Lyso_7 1 0.000000e+00 2.634264e-06 ; 0.342811 -2.634264e-06 0.000000e+00 4.919090e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 60 + CE_Lyso_6 N_Lyso_8 1 0.000000e+00 9.697818e-07 ; 0.315420 -9.697818e-07 0.000000e+00 6.412395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 61 + CE_Lyso_6 CA_Lyso_8 1 0.000000e+00 1.737189e-05 ; 0.401163 -1.737189e-05 0.000000e+00 4.096253e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 62 + CE_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.160878e-05 ; 0.387911 -1.160878e-05 0.000000e+00 3.404277e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 63 + CE_Lyso_6 CG_Lyso_8 1 0.000000e+00 1.195219e-05 ; 0.388855 -1.195219e-05 0.000000e+00 4.320877e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 64 + CE_Lyso_6 CD_Lyso_8 1 0.000000e+00 1.611196e-05 ; 0.398654 -1.611196e-05 0.000000e+00 4.361359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 65 + CE_Lyso_6 NE_Lyso_8 1 0.000000e+00 3.297241e-06 ; 0.349284 -3.297241e-06 0.000000e+00 1.865599e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 66 + CE_Lyso_6 CZ_Lyso_8 1 0.000000e+00 4.821906e-06 ; 0.360525 -4.821906e-06 0.000000e+00 2.437442e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 67 + CE_Lyso_6 NH1_Lyso_8 1 0.000000e+00 4.819137e-06 ; 0.360507 -4.819137e-06 0.000000e+00 2.688547e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 68 + CE_Lyso_6 NH2_Lyso_8 1 0.000000e+00 4.819137e-06 ; 0.360507 -4.819137e-06 0.000000e+00 2.688547e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 69 + CE_Lyso_6 C_Lyso_8 1 0.000000e+00 1.995963e-06 ; 0.334975 -1.995963e-06 0.000000e+00 6.912185e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 70 + CE_Lyso_6 O_Lyso_8 1 0.000000e+00 4.069289e-06 ; 0.355462 -4.069289e-06 0.000000e+00 1.261798e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 50 71 + CE_Lyso_6 N_Lyso_9 1 0.000000e+00 2.759185e-06 ; 0.344137 -2.759185e-06 0.000000e+00 1.497862e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 50 72 + CE_Lyso_6 CA_Lyso_9 1 0.000000e+00 3.699744e-05 ; 0.427249 -3.699744e-05 0.000000e+00 9.830748e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 73 + CE_Lyso_6 CB_Lyso_9 1 0.000000e+00 1.708265e-05 ; 0.400602 -1.708265e-05 0.000000e+00 1.048597e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 74 + CE_Lyso_6 CG2_Lyso_9 1 0.000000e+00 1.342677e-05 ; 0.392643 -1.342677e-05 0.000000e+00 7.841295e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 76 + CE_Lyso_6 CD_Lyso_9 1 0.000000e+00 9.541241e-06 ; 0.381622 -9.541241e-06 0.000000e+00 1.404529e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 50 77 + CE_Lyso_6 CA_Lyso_10 1 0.000000e+00 2.727955e-05 ; 0.416537 -2.727955e-05 0.000000e+00 3.824325e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 50 81 + CE_Lyso_6 CB_Lyso_10 1 0.000000e+00 1.383165e-05 ; 0.393616 -1.383165e-05 0.000000e+00 5.356070e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 50 82 CE_Lyso_6 CG_Lyso_10 1 0.000000e+00 4.691512e-05 ; 0.435789 -4.691512e-05 9.805240e-03 6.898180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 50 83 CE_Lyso_6 OD1_Lyso_10 1 1.791936e-03 5.557727e-06 ; 0.381882 1.444400e-01 8.635519e-02 5.360522e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 50 84 CE_Lyso_6 OD2_Lyso_10 1 1.791936e-03 5.557727e-06 ; 0.381882 1.444400e-01 8.635519e-02 5.360522e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 50 85 + CE_Lyso_6 CA_Lyso_93 1 0.000000e+00 2.417936e-05 ; 0.412370 -2.417936e-05 0.000000e+00 1.298990e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 725 + CE_Lyso_6 CB_Lyso_93 1 0.000000e+00 1.695915e-06 ; 0.330459 -1.695915e-06 0.000000e+00 1.913045e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 726 CE_Lyso_6 CA_Lyso_94 1 3.024785e-02 4.886960e-04 ; 0.502795 4.680478e-01 9.475997e-03 7.304100e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 730 CE_Lyso_6 CB_Lyso_94 1 2.280575e-02 3.013077e-04 ; 0.486214 4.315374e-01 8.035965e-03 2.499500e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 731 CE_Lyso_6 CG1_Lyso_94 1 1.107622e-02 3.722891e-05 ; 0.387033 8.238394e-01 4.723182e-02 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 732 CE_Lyso_6 CG2_Lyso_94 1 1.107622e-02 3.722891e-05 ; 0.387033 8.238394e-01 4.723182e-02 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 733 - CE_Lyso_6 C_Lyso_94 1 0.000000e+00 4.927846e-06 ; 0.361178 -4.927846e-06 8.577750e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 734 CE_Lyso_6 O_Lyso_94 1 1.082195e-02 4.563332e-05 ; 0.401941 6.416066e-01 2.074560e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 735 CE_Lyso_6 CA_Lyso_97 1 4.595370e-02 4.304968e-04 ; 0.459136 1.226341e+00 8.649627e-01 3.407847e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 759 CE_Lyso_6 CB_Lyso_97 1 1.422467e-02 5.017645e-05 ; 0.390160 1.008149e+00 7.650517e-01 8.072125e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 760 @@ -11401,17 +11612,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 O_Lyso_98 1 1.150479e-02 5.622766e-05 ; 0.411951 5.885012e-01 1.632304e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 767 CE_Lyso_6 CB_Lyso_100 1 9.843228e-03 9.327442e-05 ; 0.460014 2.596884e-01 3.699042e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 775 CE_Lyso_6 CG2_Lyso_100 1 2.664862e-03 1.437412e-05 ; 0.418779 1.235118e-01 2.000250e-03 1.079175e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 777 - CE_Lyso_6 C_Lyso_100 1 0.000000e+00 4.821124e-06 ; 0.360520 -4.821124e-06 9.995100e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 779 CE_Lyso_6 N_Lyso_101 1 4.690379e-03 1.449973e-05 ; 0.381673 3.793115e-01 6.348007e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 781 CE_Lyso_6 CA_Lyso_101 1 6.801296e-02 8.667864e-04 ; 0.483304 1.334170e+00 6.943720e-01 1.681320e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 782 CE_Lyso_6 CB_Lyso_101 1 9.665972e-03 1.955131e-05 ; 0.355622 1.194690e+00 9.874592e-01 4.488080e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 783 CE_Lyso_6 CG_Lyso_101 1 8.560598e-03 1.907875e-05 ; 0.361416 9.602807e-01 9.554899e-01 1.251351e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 784 CE_Lyso_6 OD1_Lyso_101 1 8.271497e-03 3.332838e-05 ; 0.398907 5.132087e-01 5.642266e-02 5.561502e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 785 CE_Lyso_6 ND2_Lyso_101 1 2.281288e-03 1.884638e-06 ; 0.306319 6.903549e-01 9.926630e-01 4.397495e-02 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 50 786 + CE_Lyso_6 CB_Lyso_104 1 0.000000e+00 1.393323e-06 ; 0.325091 -1.393323e-06 0.000000e+00 2.340658e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 806 + CE_Lyso_6 CD1_Lyso_104 1 0.000000e+00 9.618829e-07 ; 0.315205 -9.618829e-07 0.000000e+00 1.968315e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 808 + CE_Lyso_6 CD2_Lyso_104 1 0.000000e+00 9.618829e-07 ; 0.315205 -9.618829e-07 0.000000e+00 1.968315e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 809 + CE_Lyso_6 CE1_Lyso_104 1 0.000000e+00 1.203283e-06 ; 0.321142 -1.203283e-06 0.000000e+00 2.027232e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 810 + CE_Lyso_6 CE2_Lyso_104 1 0.000000e+00 1.203283e-06 ; 0.321142 -1.203283e-06 0.000000e+00 2.027232e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 811 + CE_Lyso_6 CZ_Lyso_104 1 0.000000e+00 4.791975e-06 ; 0.360338 -4.791975e-06 0.000000e+00 1.258625e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 812 + CE_Lyso_6 CG_Lyso_145 1 0.000000e+00 2.843105e-06 ; 0.344998 -2.843105e-06 0.000000e+00 3.713445e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1140 + CE_Lyso_6 CD_Lyso_145 1 0.000000e+00 4.072662e-06 ; 0.355487 -4.072662e-06 0.000000e+00 7.033990e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1141 + CE_Lyso_6 NE_Lyso_145 1 0.000000e+00 7.888301e-07 ; 0.310038 -7.888301e-07 0.000000e+00 5.534300e-03 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1142 + CE_Lyso_6 CZ_Lyso_145 1 0.000000e+00 2.627022e-06 ; 0.342733 -2.627022e-06 0.000000e+00 1.816337e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1143 + CE_Lyso_6 NH1_Lyso_145 1 0.000000e+00 2.062599e-06 ; 0.335893 -2.062599e-06 0.000000e+00 1.546257e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1144 + CE_Lyso_6 NH2_Lyso_145 1 0.000000e+00 2.062599e-06 ; 0.335893 -2.062599e-06 0.000000e+00 1.546257e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1145 CE_Lyso_6 CA_Lyso_148 1 4.619210e-02 6.636547e-04 ; 0.493055 8.037728e-01 4.314092e-02 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1163 CE_Lyso_6 CB_Lyso_148 1 2.794115e-02 2.373114e-04 ; 0.451695 8.224509e-01 4.693666e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1164 CE_Lyso_6 CG_Lyso_148 1 1.061696e-02 4.577004e-05 ; 0.403426 6.156856e-01 1.845449e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1165 CE_Lyso_6 CD_Lyso_148 1 1.140839e-02 1.174556e-04 ; 0.466418 2.770225e-01 5.580947e-03 1.597875e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1166 + CE_Lyso_6 CZ_Lyso_148 1 0.000000e+00 1.379688e-06 ; 0.324824 -1.379688e-06 0.000000e+00 6.019295e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1168 + CE_Lyso_6 NH1_Lyso_148 1 0.000000e+00 1.160456e-06 ; 0.320174 -1.160456e-06 0.000000e+00 1.061446e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1169 + CE_Lyso_6 NH2_Lyso_148 1 0.000000e+00 1.160456e-06 ; 0.320174 -1.160456e-06 0.000000e+00 1.061446e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1170 CE_Lyso_6 C_Lyso_148 1 2.220138e-02 1.236412e-04 ; 0.421015 9.966358e-01 1.030483e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1171 CE_Lyso_6 O_Lyso_148 1 1.118783e-02 3.855606e-05 ; 0.388649 8.115945e-01 4.469158e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1172 CE_Lyso_6 N_Lyso_149 1 1.877051e-02 8.594662e-05 ; 0.407498 1.024857e+00 1.170512e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 50 1173 @@ -11420,19 +11645,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 CG1_Lyso_149 1 1.259044e-02 2.666104e-05 ; 0.358349 1.486431e+00 9.405781e-01 2.499975e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1176 CE_Lyso_6 CG2_Lyso_149 1 1.259044e-02 2.666104e-05 ; 0.358349 1.486431e+00 9.405781e-01 2.499975e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1177 CE_Lyso_6 C_Lyso_149 1 2.056121e-02 1.802842e-04 ; 0.454100 5.862459e-01 1.615768e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1178 - CE_Lyso_6 O_Lyso_149 1 0.000000e+00 1.596765e-06 ; 0.328804 -1.596765e-06 7.542075e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1179 CE_Lyso_6 CA_Lyso_152 1 8.770032e-02 1.495723e-03 ; 0.507351 1.285557e+00 3.797828e-01 2.500850e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1196 CE_Lyso_6 CB_Lyso_152 1 1.945408e-02 6.316535e-05 ; 0.384809 1.497898e+00 9.905555e-01 2.495600e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1197 CE_Lyso_6 OG1_Lyso_152 1 7.603542e-03 9.812659e-06 ; 0.329960 1.472941e+00 8.850014e-01 2.495725e-04 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 50 1198 CE_Lyso_6 CG2_Lyso_152 1 1.373385e-02 3.149656e-05 ; 0.363144 1.497136e+00 9.871535e-01 2.499575e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1199 CE_Lyso_6 CA_Lyso_158 1 2.252739e-02 3.942362e-04 ; 0.509535 3.218144e-01 5.255137e-03 1.229120e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1237 - CE_Lyso_6 CB_Lyso_158 1 0.000000e+00 8.063626e-06 ; 0.376309 -8.063626e-06 8.965500e-05 7.291082e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1238 + CE_Lyso_6 CB_Lyso_158 1 0.000000e+00 3.730266e-06 ; 0.352895 -3.730266e-06 8.965500e-05 7.291082e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1238 + CE_Lyso_6 CG_Lyso_158 1 0.000000e+00 1.806184e-06 ; 0.332198 -1.806184e-06 0.000000e+00 1.156054e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1239 + CE_Lyso_6 CD1_Lyso_158 1 0.000000e+00 2.572075e-06 ; 0.342129 -2.572075e-06 0.000000e+00 1.575085e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1240 CE_Lyso_6 CD2_Lyso_158 1 0.000000e+00 5.527702e-05 ; 0.441786 -5.527702e-05 9.752865e-03 2.503674e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1241 + CE_Lyso_6 NE1_Lyso_158 1 0.000000e+00 3.037629e-06 ; 0.346906 -3.037629e-06 0.000000e+00 2.672990e-02 0.001571 0.001145 3.598319e-06 0.510164 True md_ensemble 50 1242 + CE_Lyso_6 CE2_Lyso_158 1 0.000000e+00 3.084576e-06 ; 0.347349 -3.084576e-06 0.000000e+00 3.942511e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1243 CE_Lyso_6 CE3_Lyso_158 1 7.264417e-03 2.186975e-05 ; 0.379991 6.032505e-01 5.767202e-01 3.785789e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1244 CE_Lyso_6 CZ2_Lyso_158 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 2.148297e-02 5.993599e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1245 CE_Lyso_6 CZ3_Lyso_158 1 4.248686e-03 7.638290e-06 ; 0.348704 5.908172e-01 9.732532e-01 6.757647e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1246 CE_Lyso_6 CH2_Lyso_158 1 6.207301e-03 2.040209e-05 ; 0.385593 4.721403e-01 6.642786e-01 7.881570e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1247 - CE_Lyso_6 CB_Lyso_160 1 0.000000e+00 9.647196e-06 ; 0.381974 -9.647196e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 50 1260 CE_Lyso_6 CA_Lyso_161 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 2.040655e-03 1.539754e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1264 CE_Lyso_6 CB_Lyso_161 1 0.000000e+00 6.071735e-05 ; 0.445256 -6.071735e-05 4.632150e-02 5.719139e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1265 CE_Lyso_6 CG_Lyso_161 1 1.155527e-02 6.012450e-05 ; 0.416273 5.551989e-01 4.516651e-01 3.683188e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1266 @@ -11442,6 +11669,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_6 CE2_Lyso_161 1 2.014420e-03 1.515047e-06 ; 0.301564 6.695982e-01 9.864708e-01 4.799388e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1270 CE_Lyso_6 CZ_Lyso_161 1 3.202363e-03 3.558079e-06 ; 0.321828 7.205525e-01 9.896951e-01 3.825566e-02 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1271 CE_Lyso_6 OH_Lyso_161 1 2.541938e-03 1.781686e-06 ; 0.298042 9.066483e-01 9.800221e-01 1.635111e-02 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 50 1272 + CE_Lyso_6 C_Lyso_161 1 0.000000e+00 6.750889e-07 ; 0.306041 -6.750889e-07 0.000000e+00 2.424350e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1273 + CE_Lyso_6 O_Lyso_161 1 0.000000e+00 8.058299e-07 ; 0.310590 -8.058299e-07 0.000000e+00 5.129457e-03 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 50 1274 + CE_Lyso_6 CA_Lyso_162 1 0.000000e+00 3.537495e-06 ; 0.351338 -3.537495e-06 0.000000e+00 2.776237e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 50 1276 + CE_Lyso_6 CG_Lyso_162 1 0.000000e+00 1.708835e-06 ; 0.330668 -1.708835e-06 0.000000e+00 2.179863e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1278 + CE_Lyso_6 CD_Lyso_162 1 0.000000e+00 2.703570e-06 ; 0.343554 -2.703570e-06 0.000000e+00 4.183352e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1279 + CE_Lyso_6 CE_Lyso_162 1 0.000000e+00 5.461928e-06 ; 0.364289 -5.461928e-06 0.000000e+00 8.925920e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 50 1280 + CE_Lyso_6 NZ_Lyso_162 1 0.000000e+00 2.940173e-06 ; 0.345964 -2.940173e-06 0.000000e+00 9.640267e-03 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 50 1281 + CE_Lyso_6 C_Lyso_162 1 0.000000e+00 4.726116e-07 ; 0.297081 -4.726116e-07 0.000000e+00 1.588500e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 50 1282 + CE_Lyso_6 O1_Lyso_162 1 0.000000e+00 1.240715e-06 ; 0.321963 -1.240715e-06 0.000000e+00 1.303397e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 50 1283 + CE_Lyso_6 O2_Lyso_162 1 0.000000e+00 1.240715e-06 ; 0.321963 -1.240715e-06 0.000000e+00 1.303397e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 50 1284 C_Lyso_6 CG_Lyso_7 1 0.000000e+00 2.452436e-05 ; 0.412857 -2.452436e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 56 C_Lyso_6 CD1_Lyso_7 1 0.000000e+00 5.675134e-06 ; 0.365453 -5.675134e-06 9.292162e-01 6.345355e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 51 57 C_Lyso_6 CD2_Lyso_7 1 0.000000e+00 5.675134e-06 ; 0.365453 -5.675134e-06 9.292162e-01 6.345355e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 51 58 @@ -11449,8 +11686,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_6 N_Lyso_8 1 0.000000e+00 1.021554e-06 ; 0.316790 -1.021554e-06 9.999932e-01 9.647391e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 61 C_Lyso_6 CA_Lyso_8 1 0.000000e+00 4.552322e-06 ; 0.358800 -4.552322e-06 1.000000e+00 8.052702e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 62 C_Lyso_6 CB_Lyso_8 1 0.000000e+00 1.300577e-05 ; 0.391602 -1.300577e-05 5.573218e-01 2.020357e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 63 - C_Lyso_6 CG_Lyso_8 1 0.000000e+00 6.456815e-06 ; 0.369404 -6.456815e-06 7.989775e-04 1.816263e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 64 + C_Lyso_6 CG_Lyso_8 1 0.000000e+00 5.885930e-06 ; 0.366565 -5.885930e-06 7.989775e-04 1.816263e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 64 + C_Lyso_6 CD_Lyso_8 1 0.000000e+00 3.670704e-06 ; 0.352422 -3.670704e-06 0.000000e+00 3.178887e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 51 65 + C_Lyso_6 NE_Lyso_8 1 0.000000e+00 1.709257e-06 ; 0.330674 -1.709257e-06 0.000000e+00 3.447627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 66 + C_Lyso_6 CZ_Lyso_8 1 0.000000e+00 2.870289e-06 ; 0.345271 -2.870289e-06 0.000000e+00 2.855860e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 51 67 C_Lyso_6 C_Lyso_8 1 3.646782e-03 1.845305e-05 ; 0.414343 1.801737e-01 9.659002e-01 3.014573e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 51 70 + C_Lyso_6 O_Lyso_8 1 0.000000e+00 5.099849e-07 ; 0.298971 -5.099849e-07 0.000000e+00 2.510711e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 51 71 C_Lyso_6 N_Lyso_9 1 2.216922e-03 3.713016e-06 ; 0.344611 3.309132e-01 9.999803e-01 1.716165e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 51 72 C_Lyso_6 CA_Lyso_9 1 5.571189e-03 2.616243e-05 ; 0.409218 2.965908e-01 9.999929e-01 3.321970e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 73 C_Lyso_6 CB_Lyso_9 1 4.314890e-03 1.642507e-05 ; 0.395145 2.833821e-01 9.999949e-01 4.283332e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 51 74 @@ -11465,7 +11706,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_6 OD1_Lyso_10 1 2.256504e-03 4.056434e-06 ; 0.348700 3.138108e-01 6.041404e-01 1.604975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 51 84 C_Lyso_6 OD2_Lyso_10 1 2.256504e-03 4.056434e-06 ; 0.348700 3.138108e-01 6.041404e-01 1.604975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 51 85 C_Lyso_6 ND2_Lyso_101 1 2.383766e-02 9.845238e-05 ; 0.400553 1.442916e+00 7.728119e-01 2.498775e-04 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 51 786 - C_Lyso_6 CB_Lyso_161 1 0.000000e+00 7.164364e-06 ; 0.372619 -7.164364e-06 4.713300e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 51 1265 C_Lyso_6 CG_Lyso_161 1 5.611285e-03 3.410289e-05 ; 0.427190 2.308200e-01 3.247030e-03 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1266 C_Lyso_6 CD1_Lyso_161 1 2.172343e-02 8.241987e-05 ; 0.394927 1.431413e+00 7.337020e-01 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1267 C_Lyso_6 CD2_Lyso_161 1 2.172343e-02 8.241987e-05 ; 0.394927 1.431413e+00 7.337020e-01 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 51 1268 @@ -11483,6 +11723,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 N_Lyso_8 1 0.000000e+00 2.305912e-06 ; 0.339029 -2.305912e-06 9.994207e-01 6.812529e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 61 O_Lyso_6 CA_Lyso_8 1 0.000000e+00 5.666842e-06 ; 0.365408 -5.666842e-06 9.966379e-01 5.334894e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 52 62 O_Lyso_6 CB_Lyso_8 1 0.000000e+00 2.213014e-06 ; 0.337869 -2.213014e-06 2.428345e-03 2.198460e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 63 + O_Lyso_6 CG_Lyso_8 1 0.000000e+00 4.183449e-06 ; 0.356283 -4.183449e-06 0.000000e+00 2.181668e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 64 + O_Lyso_6 CD_Lyso_8 1 0.000000e+00 2.357426e-06 ; 0.339654 -2.357426e-06 0.000000e+00 7.216771e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 52 65 + O_Lyso_6 NE_Lyso_8 1 0.000000e+00 3.985347e-07 ; 0.292891 -3.985347e-07 0.000000e+00 1.663600e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 66 + O_Lyso_6 CZ_Lyso_8 1 0.000000e+00 6.942800e-07 ; 0.306757 -6.942800e-07 0.000000e+00 1.133144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 67 + O_Lyso_6 NH1_Lyso_8 1 0.000000e+00 5.683223e-07 ; 0.301682 -5.683223e-07 0.000000e+00 4.807162e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 68 + O_Lyso_6 NH2_Lyso_8 1 0.000000e+00 5.683223e-07 ; 0.301682 -5.683223e-07 0.000000e+00 4.807162e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 69 O_Lyso_6 C_Lyso_8 1 1.918555e-03 4.793845e-06 ; 0.368371 1.919573e-01 8.551807e-01 2.127531e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 70 O_Lyso_6 O_Lyso_8 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.148585e-01 7.824537e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 52 71 O_Lyso_6 N_Lyso_9 1 5.561702e-04 2.759824e-07 ; 0.281371 2.802037e-01 9.999357e-01 4.553207e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 52 72 @@ -11499,7 +11745,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 CG_Lyso_10 1 8.235217e-04 4.988020e-07 ; 0.290877 3.399084e-01 9.982388e-01 1.255500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 83 O_Lyso_6 OD1_Lyso_10 1 8.787815e-04 5.678719e-07 ; 0.294032 3.399785e-01 9.995864e-01 9.226500e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 52 84 O_Lyso_6 OD2_Lyso_10 1 8.787815e-04 5.678719e-07 ; 0.294032 3.399785e-01 9.995864e-01 9.226500e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 52 85 - O_Lyso_6 C_Lyso_10 1 0.000000e+00 1.149141e-06 ; 0.319912 -1.149141e-06 1.126050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 52 86 O_Lyso_6 O_Lyso_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 87 O_Lyso_6 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 52 93 O_Lyso_6 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 52 94 @@ -11621,8 +11866,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_6 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 767 O_Lyso_6 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 772 O_Lyso_6 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 780 - O_Lyso_6 CG_Lyso_101 1 0.000000e+00 1.273374e-06 ; 0.322661 -1.273374e-06 2.959000e-05 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 52 784 - O_Lyso_6 OD1_Lyso_101 1 0.000000e+00 3.081715e-06 ; 0.347322 -3.081715e-06 9.523625e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 52 785 + O_Lyso_6 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 785 O_Lyso_6 ND2_Lyso_101 1 1.240011e-02 3.164334e-05 ; 0.369666 1.214812e+00 2.759459e-01 2.465550e-04 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 52 786 O_Lyso_6 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 788 O_Lyso_6 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 52 796 @@ -11713,12 +11957,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_7 CD2_Lyso_7 1 0.000000e+00 2.075004e-06 ; 0.336061 -2.075004e-06 9.986546e-01 8.786441e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 58 N_Lyso_7 CA_Lyso_8 1 0.000000e+00 3.366418e-06 ; 0.349889 -3.366418e-06 9.999803e-01 9.999160e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 62 N_Lyso_7 CB_Lyso_8 1 0.000000e+00 4.909856e-06 ; 0.361068 -4.909856e-06 6.753113e-01 1.889543e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 63 - N_Lyso_7 CG_Lyso_8 1 0.000000e+00 4.536095e-06 ; 0.358694 -4.536095e-06 6.216750e-05 1.047351e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 64 + N_Lyso_7 CG_Lyso_8 1 0.000000e+00 2.770013e-06 ; 0.344250 -2.770013e-06 6.216750e-05 1.047351e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 64 + N_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.328535e-06 ; 0.357296 -4.328535e-06 0.000000e+00 4.601857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 65 N_Lyso_7 C_Lyso_8 1 2.449584e-03 1.218065e-05 ; 0.413139 1.231557e-01 3.883725e-01 3.631115e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 53 70 + N_Lyso_7 O_Lyso_8 1 0.000000e+00 2.294858e-07 ; 0.279724 -2.294858e-07 0.000000e+00 1.674400e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 53 71 N_Lyso_7 N_Lyso_9 1 4.020512e-03 1.229014e-05 ; 0.380960 3.288107e-01 8.062900e-01 1.333197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 53 72 N_Lyso_7 CA_Lyso_9 1 1.316910e-02 1.348389e-04 ; 0.465990 3.215414e-01 7.010384e-01 8.319250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 73 N_Lyso_7 CB_Lyso_9 1 1.220641e-02 1.322801e-04 ; 0.470419 2.815925e-01 3.250050e-01 1.094830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 74 - N_Lyso_7 CG2_Lyso_9 1 0.000000e+00 3.326925e-06 ; 0.349545 -3.326925e-06 3.578250e-04 8.549500e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 76 + N_Lyso_7 CG1_Lyso_9 1 0.000000e+00 4.021953e-06 ; 0.355116 -4.021953e-06 0.000000e+00 2.666645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 75 N_Lyso_7 N_Lyso_10 1 3.215590e-03 1.225687e-05 ; 0.395233 2.109025e-01 8.339424e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 53 80 N_Lyso_7 CA_Lyso_10 1 1.246195e-02 1.356659e-04 ; 0.470776 2.861811e-01 3.550069e-01 1.362500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 53 81 N_Lyso_7 CB_Lyso_10 1 7.673152e-03 4.632094e-05 ; 0.426711 3.177681e-01 6.519409e-01 9.875750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 53 82 @@ -11726,22 +11972,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_7 OD1_Lyso_10 1 1.398776e-03 2.871749e-06 ; 0.356506 1.703296e-01 3.820054e-02 6.096500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 53 84 N_Lyso_7 OD2_Lyso_10 1 1.398776e-03 2.871749e-06 ; 0.356506 1.703296e-01 3.820054e-02 6.096500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 53 85 N_Lyso_7 CD_Lyso_29 1 3.581574e-03 2.398915e-05 ; 0.434167 1.336820e-01 1.887150e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 53 242 - N_Lyso_7 CB_Lyso_101 1 0.000000e+00 6.477552e-06 ; 0.369503 -6.477552e-06 6.570000e-06 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 53 783 - N_Lyso_7 CG_Lyso_101 1 0.000000e+00 2.065309e-06 ; 0.335930 -2.065309e-06 9.383750e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 784 N_Lyso_7 ND2_Lyso_101 1 1.830254e-02 6.825567e-05 ; 0.393796 1.226942e+00 2.914792e-01 2.499700e-04 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 53 786 - N_Lyso_7 CE1_Lyso_161 1 0.000000e+00 2.087402e-06 ; 0.336228 -2.087402e-06 8.497500e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 1269 - N_Lyso_7 CE2_Lyso_161 1 0.000000e+00 2.087402e-06 ; 0.336228 -2.087402e-06 8.497500e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 53 1270 CA_Lyso_7 CB_Lyso_8 1 0.000000e+00 5.535544e-05 ; 0.441838 -5.535544e-05 1.000000e+00 9.999960e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 63 CA_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.616609e-04 ; 0.483115 -1.616609e-04 2.508862e-01 8.584986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 64 CA_Lyso_7 CD_Lyso_8 1 0.000000e+00 2.809884e-05 ; 0.417565 -2.809884e-05 1.793160e-03 2.889201e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 65 + CA_Lyso_7 NE_Lyso_8 1 0.000000e+00 2.903170e-06 ; 0.345599 -2.903170e-06 0.000000e+00 9.617277e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 66 + CA_Lyso_7 CZ_Lyso_8 1 0.000000e+00 1.568609e-05 ; 0.397765 -1.568609e-05 0.000000e+00 5.396292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 67 + CA_Lyso_7 NH1_Lyso_8 1 0.000000e+00 3.348607e-06 ; 0.349735 -3.348607e-06 0.000000e+00 7.829715e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 68 + CA_Lyso_7 NH2_Lyso_8 1 0.000000e+00 3.348607e-06 ; 0.349735 -3.348607e-06 0.000000e+00 7.829715e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 69 CA_Lyso_7 C_Lyso_8 1 0.000000e+00 8.157240e-06 ; 0.376671 -8.157240e-06 1.000000e+00 9.999980e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 70 CA_Lyso_7 O_Lyso_8 1 0.000000e+00 4.862495e-05 ; 0.437091 -4.862495e-05 9.457297e-02 7.155207e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 71 CA_Lyso_7 N_Lyso_9 1 0.000000e+00 2.149985e-06 ; 0.337057 -2.149985e-06 1.000000e+00 4.311656e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 72 CA_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.373985e-05 ; 0.393398 -1.373985e-05 9.999684e-01 4.023770e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 73 CA_Lyso_7 CB_Lyso_9 1 7.440248e-03 1.472749e-04 ; 0.520104 9.396936e-02 9.994856e-01 1.638616e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 74 CA_Lyso_7 CG1_Lyso_9 1 0.000000e+00 2.585647e-05 ; 0.414681 -2.585647e-05 1.901992e-03 1.531078e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 75 - CA_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.876937e-05 ; 0.403758 -1.876937e-05 8.147050e-04 6.505605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 76 + CA_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.670058e-05 ; 0.399847 -1.670058e-05 8.147050e-04 6.505605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 76 + CA_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.558987e-05 ; 0.397561 -1.558987e-05 0.000000e+00 4.784507e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 77 CA_Lyso_7 C_Lyso_9 1 8.267030e-03 8.243093e-05 ; 0.463935 2.072759e-01 9.854426e-01 1.825712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 78 + CA_Lyso_7 O_Lyso_9 1 0.000000e+00 2.406854e-06 ; 0.340242 -2.406854e-06 0.000000e+00 2.784595e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 79 CA_Lyso_7 N_Lyso_10 1 4.136547e-03 1.258163e-05 ; 0.380642 3.400000e-01 1.000000e+00 1.336000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 80 CA_Lyso_7 CA_Lyso_10 1 6.401831e-03 3.913049e-05 ; 0.427598 2.618382e-01 1.000000e+00 6.483735e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 81 CA_Lyso_7 CB_Lyso_10 1 3.383626e-03 9.989368e-06 ; 0.378756 2.865277e-01 9.999892e-01 4.031727e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 82 @@ -11753,35 +12001,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_7 CA_Lyso_11 1 2.197322e-02 3.550607e-04 ; 0.502807 3.399576e-01 9.991840e-01 8.442000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 89 CA_Lyso_7 CB_Lyso_11 1 1.551198e-02 1.777121e-04 ; 0.474797 3.384992e-01 9.715337e-01 1.694000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 90 CA_Lyso_7 CG_Lyso_11 1 1.498458e-02 1.745189e-04 ; 0.476102 3.216522e-01 7.025356e-01 3.536375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 91 - CA_Lyso_7 OE1_Lyso_11 1 0.000000e+00 4.252927e-06 ; 0.356772 -4.252927e-06 2.546200e-04 2.186875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 54 93 - CA_Lyso_7 OE2_Lyso_11 1 0.000000e+00 4.252927e-06 ; 0.356772 -4.252927e-06 2.546200e-04 2.186875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 54 94 - CA_Lyso_7 O_Lyso_11 1 0.000000e+00 5.263734e-06 ; 0.363168 -5.263734e-06 2.506825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 96 CA_Lyso_7 N_Lyso_12 1 1.102961e-02 1.187646e-04 ; 0.469917 2.560785e-01 1.989163e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 54 97 CA_Lyso_7 CA_Lyso_12 1 1.874110e-02 4.352592e-04 ; 0.534145 2.017354e-01 6.990802e-02 8.037500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 98 - CA_Lyso_7 C_Lyso_12 1 0.000000e+00 2.080368e-05 ; 0.407235 -2.080368e-05 2.958500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 99 CA_Lyso_7 O_Lyso_12 1 3.337165e-03 2.826333e-05 ; 0.451483 9.850811e-02 9.590892e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 54 100 - CA_Lyso_7 CA_Lyso_29 1 0.000000e+00 7.816104e-05 ; 0.454725 -7.816104e-05 4.095250e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 238 CA_Lyso_7 CB_Lyso_29 1 3.191272e-02 7.682663e-04 ; 0.537351 3.314026e-01 8.475242e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 54 239 CA_Lyso_7 CG1_Lyso_29 1 2.110641e-02 3.402391e-04 ; 0.502607 3.273289e-01 7.836251e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 54 240 CA_Lyso_7 CG2_Lyso_29 1 1.154635e-02 9.842525e-05 ; 0.451971 3.386279e-01 9.739424e-01 2.500500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 241 CA_Lyso_7 CD_Lyso_29 1 6.373771e-03 3.049603e-05 ; 0.410495 3.330348e-01 8.745644e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 242 - CA_Lyso_7 CD1_Lyso_67 1 0.000000e+00 1.323071e-05 ; 0.392162 -1.323071e-05 1.317333e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 523 - CA_Lyso_7 CD2_Lyso_67 1 0.000000e+00 1.323071e-05 ; 0.392162 -1.323071e-05 1.317333e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 524 CA_Lyso_7 CE1_Lyso_67 1 1.142438e-02 1.052608e-04 ; 0.457867 3.099831e-01 5.612418e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 525 CA_Lyso_7 CE2_Lyso_67 1 1.142438e-02 1.052608e-04 ; 0.457867 3.099831e-01 5.612418e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 526 CA_Lyso_7 CZ_Lyso_67 1 8.993615e-03 6.421053e-05 ; 0.438812 3.149215e-01 6.171915e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 54 527 - CA_Lyso_7 CG1_Lyso_71 1 0.000000e+00 5.275176e-05 ; 0.440068 -5.275176e-05 4.850000e-07 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 558 - CA_Lyso_7 CG2_Lyso_71 1 0.000000e+00 5.275176e-05 ; 0.440068 -5.275176e-05 4.850000e-07 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 54 559 CA_Lyso_7 CA_Lyso_101 1 9.746498e-02 3.217575e-03 ; 0.566387 7.380888e-01 3.207016e-02 2.059500e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 54 782 CA_Lyso_7 CB_Lyso_101 1 7.444605e-02 1.631978e-03 ; 0.529028 8.490026e-01 5.291427e-02 1.045000e-06 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 54 783 CA_Lyso_7 CG_Lyso_101 1 6.110162e-02 7.633476e-04 ; 0.481702 1.222709e+00 2.859618e-01 2.499600e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 784 CA_Lyso_7 OD1_Lyso_101 1 1.678910e-02 1.366309e-04 ; 0.448491 5.157575e-01 1.175359e-02 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 54 785 CA_Lyso_7 ND2_Lyso_101 1 3.957517e-02 2.627892e-04 ; 0.433542 1.489972e+00 9.557362e-01 2.500700e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 54 786 - CA_Lyso_7 CD1_Lyso_104 1 0.000000e+00 1.320490e-05 ; 0.392098 -1.320490e-05 1.057855e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 808 - CA_Lyso_7 CD2_Lyso_104 1 0.000000e+00 1.320490e-05 ; 0.392098 -1.320490e-05 1.057855e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 809 CA_Lyso_7 CE1_Lyso_104 1 2.292495e-02 3.205178e-04 ; 0.490822 4.099251e-01 7.288905e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 810 CA_Lyso_7 CE2_Lyso_104 1 2.292495e-02 3.205178e-04 ; 0.490822 4.099251e-01 7.288905e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 811 - CA_Lyso_7 CZ_Lyso_104 1 0.000000e+00 1.580380e-05 ; 0.398013 -1.580380e-05 2.746600e-04 7.679500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 812 CA_Lyso_7 CZ_Lyso_145 1 5.025914e-03 7.861304e-05 ; 0.500088 8.032959e-02 1.645947e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 54 1143 CA_Lyso_7 NH1_Lyso_145 1 3.300597e-02 3.608166e-04 ; 0.471103 7.548114e-01 3.458515e-02 4.847250e-05 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 54 1144 CA_Lyso_7 NH2_Lyso_145 1 3.300597e-02 3.608166e-04 ; 0.471103 7.548114e-01 3.458515e-02 4.847250e-05 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 54 1145 @@ -11790,22 +12026,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.106588e-05 ; 0.430980 -4.106588e-05 9.999969e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 62 CB_Lyso_7 CB_Lyso_8 1 0.000000e+00 2.770258e-05 ; 0.417071 -2.770258e-05 6.393057e-01 4.962417e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 63 CB_Lyso_7 CG_Lyso_8 1 0.000000e+00 1.095553e-04 ; 0.467702 -1.095553e-04 5.565836e-02 1.415477e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 64 + CB_Lyso_7 CD_Lyso_8 1 0.000000e+00 9.609789e-06 ; 0.381850 -9.609789e-06 0.000000e+00 2.824969e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 65 + CB_Lyso_7 NE_Lyso_8 1 0.000000e+00 4.160835e-06 ; 0.356122 -4.160835e-06 0.000000e+00 3.414380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 66 + CB_Lyso_7 CZ_Lyso_8 1 0.000000e+00 6.963536e-06 ; 0.371737 -6.963536e-06 0.000000e+00 2.760910e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 67 CB_Lyso_7 C_Lyso_8 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.977563e-03 5.804290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 70 - CB_Lyso_7 N_Lyso_10 1 0.000000e+00 4.009564e-06 ; 0.355024 -4.009564e-06 1.173385e-03 2.124225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 80 + CB_Lyso_7 O_Lyso_8 1 0.000000e+00 1.931134e-06 ; 0.334055 -1.931134e-06 0.000000e+00 2.366030e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 71 + CB_Lyso_7 N_Lyso_9 1 0.000000e+00 2.927771e-06 ; 0.345842 -2.927771e-06 0.000000e+00 8.676375e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 72 + CB_Lyso_7 CA_Lyso_9 1 0.000000e+00 2.517025e-05 ; 0.413753 -2.517025e-05 0.000000e+00 1.218027e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 73 + CB_Lyso_7 CB_Lyso_9 1 0.000000e+00 2.560981e-05 ; 0.414350 -2.560981e-05 0.000000e+00 8.790435e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 74 + CB_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.680999e-05 ; 0.400065 -1.680999e-05 0.000000e+00 9.518711e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 75 + CB_Lyso_7 CG2_Lyso_9 1 0.000000e+00 1.087138e-05 ; 0.385795 -1.087138e-05 0.000000e+00 4.615742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 76 + CB_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.036877e-05 ; 0.384277 -1.036877e-05 0.000000e+00 5.149926e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 77 + CB_Lyso_7 C_Lyso_9 1 0.000000e+00 3.448197e-06 ; 0.350590 -3.448197e-06 0.000000e+00 2.205803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 78 + CB_Lyso_7 O_Lyso_9 1 0.000000e+00 2.795157e-06 ; 0.344509 -2.795157e-06 0.000000e+00 3.464512e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 79 + CB_Lyso_7 N_Lyso_10 1 0.000000e+00 3.894174e-06 ; 0.354161 -3.894174e-06 1.173385e-03 2.124225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 80 CB_Lyso_7 CA_Lyso_10 1 1.703214e-02 3.460976e-04 ; 0.522382 2.095463e-01 6.307176e-01 1.118569e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 81 CB_Lyso_7 CB_Lyso_10 1 1.066252e-02 1.089375e-04 ; 0.465822 2.609051e-01 8.667577e-01 5.721647e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 82 CB_Lyso_7 CG_Lyso_10 1 3.200133e-03 3.316710e-05 ; 0.466935 7.719133e-02 2.142703e-02 4.851502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 83 - CB_Lyso_7 OD1_Lyso_10 1 0.000000e+00 3.199514e-05 ; 0.422108 -3.199514e-05 7.582260e-03 3.235357e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 84 - CB_Lyso_7 OD2_Lyso_10 1 0.000000e+00 3.199514e-05 ; 0.422108 -3.199514e-05 7.582260e-03 3.235357e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 85 - CB_Lyso_7 C_Lyso_10 1 0.000000e+00 6.934722e-06 ; 0.371609 -6.934722e-06 7.746975e-04 3.631325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 86 + CB_Lyso_7 OD1_Lyso_10 1 0.000000e+00 1.849589e-06 ; 0.332856 -1.849589e-06 0.000000e+00 3.452598e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 84 + CB_Lyso_7 OD2_Lyso_10 1 0.000000e+00 1.849589e-06 ; 0.332856 -1.849589e-06 0.000000e+00 3.452598e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 85 CB_Lyso_7 N_Lyso_11 1 4.916502e-03 3.573323e-05 ; 0.440118 1.691142e-01 3.731748e-02 6.423750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 55 88 CB_Lyso_7 CA_Lyso_11 1 2.370620e-02 4.888681e-04 ; 0.523667 2.873903e-01 3.633646e-01 4.711300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 89 CB_Lyso_7 CB_Lyso_11 1 1.351616e-02 1.444747e-04 ; 0.469342 3.161220e-01 6.316143e-01 5.950675e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 90 CB_Lyso_7 CG_Lyso_11 1 1.038454e-02 9.279274e-05 ; 0.455534 2.905365e-01 4.661205e-01 1.739775e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 91 CB_Lyso_7 CD_Lyso_11 1 3.265515e-03 2.843598e-05 ; 0.453579 9.375083e-02 8.751905e-03 1.134492e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 92 - CB_Lyso_7 OE1_Lyso_11 1 0.000000e+00 1.685518e-06 ; 0.330289 -1.685518e-06 1.160985e-03 9.879600e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 93 - CB_Lyso_7 OE2_Lyso_11 1 0.000000e+00 1.685518e-06 ; 0.330289 -1.685518e-06 1.160985e-03 9.879600e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 55 94 - CB_Lyso_7 O_Lyso_12 1 0.000000e+00 2.478775e-06 ; 0.341078 -2.478775e-06 3.204750e-04 2.497750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 55 100 CB_Lyso_7 CA_Lyso_29 1 1.887638e-02 4.204426e-04 ; 0.530434 2.118706e-01 8.496231e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 238 CB_Lyso_7 CB_Lyso_29 1 1.092661e-02 8.895019e-05 ; 0.448515 3.355551e-01 9.180247e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 239 CB_Lyso_7 CG1_Lyso_29 1 7.856359e-03 4.646379e-05 ; 0.425254 3.320993e-01 8.589628e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 55 240 @@ -11817,13 +12061,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CE1_Lyso_67 1 2.216877e-03 3.633206e-06 ; 0.343367 3.381685e-01 9.653708e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 525 CB_Lyso_7 CE2_Lyso_67 1 2.216877e-03 3.633206e-06 ; 0.343367 3.381685e-01 9.653708e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 526 CB_Lyso_7 CZ_Lyso_67 1 2.144982e-03 3.412458e-06 ; 0.341670 3.370698e-01 9.451755e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 55 527 - CB_Lyso_7 CB_Lyso_71 1 0.000000e+00 3.528460e-05 ; 0.425565 -3.528460e-05 7.057150e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 55 557 CB_Lyso_7 CG1_Lyso_71 1 8.229214e-03 8.888706e-05 ; 0.470161 1.904663e-01 5.627961e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 558 CB_Lyso_7 CG2_Lyso_71 1 8.229214e-03 8.888706e-05 ; 0.470161 1.904663e-01 5.627961e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 55 559 CB_Lyso_7 CA_Lyso_101 1 8.372293e-02 1.837587e-03 ; 0.529136 9.536322e-01 8.486383e-02 1.727300e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 55 782 CB_Lyso_7 CB_Lyso_101 1 3.920645e-02 5.995027e-04 ; 0.498202 6.410088e-01 2.068969e-02 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 55 783 CB_Lyso_7 CG_Lyso_101 1 3.237692e-02 3.144288e-04 ; 0.461900 8.334680e-01 4.933029e-02 4.142250e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 784 - CB_Lyso_7 OD1_Lyso_101 1 0.000000e+00 2.143197e-06 ; 0.336968 -2.143197e-06 7.461300e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 55 785 CB_Lyso_7 ND2_Lyso_101 1 3.968628e-02 3.045942e-04 ; 0.444134 1.292704e+00 3.922386e-01 2.501225e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 55 786 CB_Lyso_7 CB_Lyso_104 1 4.593008e-02 7.081430e-04 ; 0.498889 7.447552e-01 3.305005e-02 1.110000e-06 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 55 806 CB_Lyso_7 CG_Lyso_104 1 3.214842e-02 3.187956e-04 ; 0.463510 8.104885e-01 4.446898e-02 2.122200e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 807 @@ -11832,13 +12074,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_7 CE1_Lyso_104 1 2.786394e-02 1.805457e-04 ; 0.431775 1.075073e+00 1.468366e-01 4.985475e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 810 CB_Lyso_7 CE2_Lyso_104 1 2.786394e-02 1.805457e-04 ; 0.431775 1.075073e+00 1.468366e-01 4.985475e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 811 CB_Lyso_7 CZ_Lyso_104 1 2.783593e-02 1.979896e-04 ; 0.438537 9.783832e-01 9.489701e-02 5.875400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 812 - CB_Lyso_7 CZ_Lyso_145 1 0.000000e+00 7.527791e-06 ; 0.374159 -7.527791e-06 3.195750e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 55 1143 CB_Lyso_7 NH1_Lyso_145 1 1.525228e-02 1.098039e-04 ; 0.439421 5.296538e-01 1.251461e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 55 1144 CB_Lyso_7 NH2_Lyso_145 1 1.525228e-02 1.098039e-04 ; 0.439421 5.296538e-01 1.251461e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 55 1145 CG_Lyso_7 O_Lyso_7 1 0.000000e+00 1.976587e-05 ; 0.405502 -1.976587e-05 9.999934e-01 9.995702e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 60 CG_Lyso_7 N_Lyso_8 1 0.000000e+00 1.422191e-04 ; 0.477984 -1.422191e-04 1.000000e+00 9.999785e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 61 CG_Lyso_7 CA_Lyso_8 1 0.000000e+00 4.741741e-04 ; 0.528439 -4.741741e-04 9.871331e-01 9.930268e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 62 - CG_Lyso_7 N_Lyso_10 1 0.000000e+00 7.614782e-06 ; 0.374517 -7.614782e-06 1.392212e-03 1.306167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 80 + CG_Lyso_7 CB_Lyso_8 1 0.000000e+00 2.796822e-05 ; 0.417403 -2.796822e-05 0.000000e+00 1.997355e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 63 + CG_Lyso_7 CG_Lyso_8 1 0.000000e+00 3.097566e-05 ; 0.420971 -3.097566e-05 0.000000e+00 8.421318e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 64 + CG_Lyso_7 CD_Lyso_8 1 0.000000e+00 1.940893e-05 ; 0.404887 -1.940893e-05 0.000000e+00 1.914303e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 65 + CG_Lyso_7 NE_Lyso_8 1 0.000000e+00 8.837018e-06 ; 0.379192 -8.837018e-06 0.000000e+00 4.285612e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 66 + CG_Lyso_7 CZ_Lyso_8 1 0.000000e+00 1.499438e-05 ; 0.396273 -1.499438e-05 0.000000e+00 3.815150e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 67 + CG_Lyso_7 NH1_Lyso_8 1 0.000000e+00 8.077213e-06 ; 0.376361 -8.077213e-06 0.000000e+00 2.223365e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 68 + CG_Lyso_7 NH2_Lyso_8 1 0.000000e+00 8.077213e-06 ; 0.376361 -8.077213e-06 0.000000e+00 2.223365e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 69 + CG_Lyso_7 C_Lyso_8 1 0.000000e+00 1.342935e-05 ; 0.392649 -1.342935e-05 0.000000e+00 2.350381e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 70 + CG_Lyso_7 O_Lyso_8 1 0.000000e+00 6.507141e-06 ; 0.369643 -6.507141e-06 0.000000e+00 1.722271e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 71 + CG_Lyso_7 N_Lyso_9 1 0.000000e+00 5.597069e-06 ; 0.365031 -5.597069e-06 0.000000e+00 5.921534e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 56 72 + CG_Lyso_7 CA_Lyso_9 1 0.000000e+00 5.398820e-05 ; 0.440918 -5.398820e-05 0.000000e+00 1.346243e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 73 + CG_Lyso_7 CB_Lyso_9 1 0.000000e+00 5.504866e-05 ; 0.441634 -5.504866e-05 0.000000e+00 8.898804e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 74 + CG_Lyso_7 CG1_Lyso_9 1 0.000000e+00 3.125737e-05 ; 0.421288 -3.125737e-05 0.000000e+00 9.099273e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 75 + CG_Lyso_7 CG2_Lyso_9 1 0.000000e+00 2.541488e-05 ; 0.414086 -2.541488e-05 0.000000e+00 4.548477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 76 + CG_Lyso_7 CD_Lyso_9 1 0.000000e+00 1.995597e-05 ; 0.405826 -1.995597e-05 0.000000e+00 5.780741e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 77 + CG_Lyso_7 C_Lyso_9 1 0.000000e+00 6.759656e-06 ; 0.370818 -6.759656e-06 0.000000e+00 1.383866e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 78 + CG_Lyso_7 O_Lyso_9 1 0.000000e+00 6.046896e-06 ; 0.367390 -6.046896e-06 0.000000e+00 2.591072e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 56 79 CG_Lyso_7 CA_Lyso_10 1 2.208533e-02 5.933666e-04 ; 0.547272 2.055061e-01 6.244295e-01 1.196946e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 81 CG_Lyso_7 CB_Lyso_10 1 1.044121e-02 1.039982e-04 ; 0.463852 2.620688e-01 9.759841e-01 6.300002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 56 82 CG_Lyso_7 CG_Lyso_10 1 9.338838e-03 1.105865e-04 ; 0.477421 1.971621e-01 2.876880e-01 6.475052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 83 @@ -11863,7 +12120,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_7 CE1_Lyso_67 1 3.101999e-03 7.078555e-06 ; 0.362842 3.398433e-01 9.969901e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 525 CG_Lyso_7 CE2_Lyso_67 1 3.101999e-03 7.078555e-06 ; 0.362842 3.398433e-01 9.969901e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 526 CG_Lyso_7 CZ_Lyso_67 1 2.683993e-03 5.304597e-06 ; 0.354252 3.395082e-01 9.905812e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 56 527 - CG_Lyso_7 CA_Lyso_71 1 0.000000e+00 7.824797e-05 ; 0.454768 -7.824797e-05 4.059875e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 556 CG_Lyso_7 CB_Lyso_71 1 1.913979e-02 6.136796e-04 ; 0.563639 1.492356e-01 2.545583e-02 7.835000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 56 557 CG_Lyso_7 CG1_Lyso_71 1 1.037891e-02 1.187194e-04 ; 0.474674 2.268410e-01 1.133271e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 558 CG_Lyso_7 CG2_Lyso_71 1 1.037891e-02 1.187194e-04 ; 0.474674 2.268410e-01 1.133271e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 56 559 @@ -11871,7 +12127,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_7 CB_Lyso_100 1 8.503723e-02 2.734629e-03 ; 0.563917 6.610887e-01 2.265297e-02 3.534000e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 56 775 CG_Lyso_7 CG2_Lyso_100 1 6.314226e-02 1.073363e-03 ; 0.507074 9.286104e-01 7.579869e-02 3.808325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 56 777 CG_Lyso_7 C_Lyso_100 1 3.641637e-02 5.021477e-04 ; 0.489691 6.602400e-01 2.256634e-02 4.833750e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 56 779 - CG_Lyso_7 O_Lyso_100 1 0.000000e+00 5.082794e-06 ; 0.362111 -5.082794e-06 2.516950e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 56 780 CG_Lyso_7 N_Lyso_101 1 3.860391e-02 3.577247e-04 ; 0.458303 1.041487e+00 1.261773e-01 2.442625e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 56 781 CG_Lyso_7 CA_Lyso_101 1 4.383722e-02 3.204056e-04 ; 0.440531 1.499429e+00 9.974257e-01 2.597700e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 56 782 CG_Lyso_7 CB_Lyso_101 1 4.182741e-02 2.931141e-04 ; 0.437451 1.492194e+00 9.653710e-01 2.500650e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 56 783 @@ -11895,8 +12150,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 C_Lyso_7 1 0.000000e+00 9.459378e-06 ; 0.381348 -9.459378e-06 9.625841e-01 9.532758e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 59 CD1_Lyso_7 O_Lyso_7 1 0.000000e+00 3.867981e-06 ; 0.353962 -3.867981e-06 5.412804e-01 1.612605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 60 CD1_Lyso_7 N_Lyso_8 1 0.000000e+00 3.765104e-06 ; 0.353168 -3.765104e-06 3.273007e-03 5.463583e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 61 - CD1_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.272698e-05 ; 0.410247 -2.272698e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 62 - CD1_Lyso_7 N_Lyso_10 1 0.000000e+00 2.910111e-06 ; 0.345668 -2.910111e-06 9.670400e-04 6.093700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 80 + CD1_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.267919e-05 ; 0.410175 -2.267919e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 62 + CD1_Lyso_7 CB_Lyso_8 1 0.000000e+00 6.009475e-06 ; 0.367200 -6.009475e-06 0.000000e+00 1.959662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 63 + CD1_Lyso_7 CG_Lyso_8 1 0.000000e+00 8.662347e-06 ; 0.378561 -8.662347e-06 0.000000e+00 2.599702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 64 + CD1_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.919518e-06 ; 0.361127 -4.919518e-06 0.000000e+00 7.243790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 65 + CD1_Lyso_7 CZ_Lyso_8 1 0.000000e+00 4.795346e-06 ; 0.360359 -4.795346e-06 0.000000e+00 1.585810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 67 + CD1_Lyso_7 C_Lyso_8 1 0.000000e+00 3.214065e-06 ; 0.348542 -3.214065e-06 0.000000e+00 2.542525e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 70 + CD1_Lyso_7 O_Lyso_8 1 0.000000e+00 2.075286e-06 ; 0.336065 -2.075286e-06 0.000000e+00 6.357124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 71 + CD1_Lyso_7 N_Lyso_9 1 0.000000e+00 1.184021e-06 ; 0.320711 -1.184021e-06 0.000000e+00 8.322592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 72 + CD1_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.395814e-05 ; 0.393915 -1.395814e-05 0.000000e+00 2.952735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 73 + CD1_Lyso_7 CB_Lyso_9 1 0.000000e+00 1.714243e-05 ; 0.400718 -1.714243e-05 0.000000e+00 3.698179e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 74 + CD1_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.220009e-05 ; 0.389520 -1.220009e-05 0.000000e+00 4.713584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 75 + CD1_Lyso_7 CG2_Lyso_9 1 0.000000e+00 8.182435e-06 ; 0.376768 -8.182435e-06 0.000000e+00 1.663993e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 76 + CD1_Lyso_7 CD_Lyso_9 1 0.000000e+00 9.709734e-06 ; 0.382179 -9.709734e-06 0.000000e+00 2.623131e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 77 + CD1_Lyso_7 C_Lyso_9 1 0.000000e+00 1.724078e-06 ; 0.330912 -1.724078e-06 0.000000e+00 5.929957e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 78 + CD1_Lyso_7 O_Lyso_9 1 0.000000e+00 2.838211e-06 ; 0.344948 -2.838211e-06 0.000000e+00 1.400278e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 79 CD1_Lyso_7 CA_Lyso_10 1 1.097098e-02 1.348197e-04 ; 0.480380 2.231914e-01 4.761782e-01 6.494795e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 81 CD1_Lyso_7 CB_Lyso_10 1 3.427531e-03 1.146807e-05 ; 0.386739 2.561019e-01 5.717939e-01 4.140030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 82 CD1_Lyso_7 CG_Lyso_10 1 4.380187e-03 2.133722e-05 ; 0.411725 2.247954e-01 3.322000e-01 4.393297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 83 @@ -11910,16 +12178,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CD_Lyso_11 1 1.748487e-03 4.413850e-06 ; 0.369000 1.731599e-01 1.624646e-01 5.803180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 92 CD1_Lyso_7 OE1_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 57 93 CD1_Lyso_7 OE2_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 57 94 - CD1_Lyso_7 C_Lyso_11 1 0.000000e+00 6.071336e-06 ; 0.367514 -6.071336e-06 2.238075e-04 3.588000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 95 - CD1_Lyso_7 N_Lyso_12 1 0.000000e+00 4.064729e-06 ; 0.355429 -4.064729e-06 6.157250e-05 2.041850e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 57 97 CD1_Lyso_7 CA_Lyso_29 1 4.792766e-03 7.988497e-05 ; 0.505413 7.188650e-02 5.746230e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 238 CD1_Lyso_7 CB_Lyso_29 1 7.242858e-03 6.555885e-05 ; 0.456513 2.000454e-01 6.767115e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 239 CD1_Lyso_7 CG1_Lyso_29 1 3.887139e-03 3.865803e-05 ; 0.463733 9.771485e-02 9.445605e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 57 240 CD1_Lyso_7 CG2_Lyso_29 1 3.009375e-03 6.925672e-06 ; 0.363355 3.269119e-01 7.773619e-01 9.107500e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 241 CD1_Lyso_7 CD_Lyso_29 1 3.916365e-03 2.550946e-05 ; 0.432152 1.503160e-01 2.599059e-02 6.830250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 242 - CD1_Lyso_7 C_Lyso_29 1 0.000000e+00 8.714481e-06 ; 0.378751 -8.714481e-06 5.765000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 243 - CD1_Lyso_7 O_Lyso_29 1 0.000000e+00 1.760152e-06 ; 0.331484 -1.760152e-06 4.728100e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 57 244 - CD1_Lyso_7 CG_Lyso_67 1 0.000000e+00 4.917483e-06 ; 0.361115 -4.917483e-06 1.105550e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 522 CD1_Lyso_7 CD1_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 523 CD1_Lyso_7 CD2_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 524 CD1_Lyso_7 CE1_Lyso_67 1 1.903863e-03 2.827370e-06 ; 0.337773 3.205004e-01 6.871361e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 57 525 @@ -11929,7 +12192,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CB_Lyso_71 1 9.249735e-03 9.403789e-05 ; 0.465438 2.274551e-01 1.146742e-01 2.498250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 57 557 CD1_Lyso_7 CG1_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 558 CD1_Lyso_7 CG2_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 57 559 - CD1_Lyso_7 O_Lyso_97 1 0.000000e+00 1.714625e-06 ; 0.330761 -1.714625e-06 4.436225e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 57 762 CD1_Lyso_7 CA_Lyso_100 1 2.663608e-02 4.702819e-04 ; 0.510287 3.771571e-01 6.286562e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 774 CD1_Lyso_7 CB_Lyso_100 1 5.968798e-02 9.439580e-04 ; 0.501008 9.435416e-01 8.108450e-02 2.500875e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 775 CD1_Lyso_7 CG2_Lyso_100 1 2.627655e-02 1.513408e-04 ; 0.423381 1.140567e+00 1.973561e-01 7.325375e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 57 777 @@ -11951,10 +12213,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_7 CE1_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 810 CD1_Lyso_7 CE2_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 811 CD1_Lyso_7 CZ_Lyso_104 1 2.650495e-03 7.261761e-06 ; 0.374070 2.418533e-01 3.739394e-01 1.254854e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 57 812 - CD1_Lyso_7 O_Lyso_104 1 0.000000e+00 1.714361e-06 ; 0.330757 -1.714361e-06 4.441500e-04 3.152975e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 57 814 - CD1_Lyso_7 N_Lyso_105 1 0.000000e+00 3.586117e-06 ; 0.351738 -3.586117e-06 1.428250e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 57 815 - CD1_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.539165e-05 ; 0.414055 -2.539165e-05 7.145225e-04 1.005550e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 57 816 - CD1_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.566822e-05 ; 0.397727 -1.566822e-05 9.995250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 817 CD1_Lyso_7 CG_Lyso_145 1 2.278016e-02 3.021893e-04 ; 0.486542 4.293134e-01 7.955680e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 1140 CD1_Lyso_7 CD_Lyso_145 1 3.371382e-02 3.286644e-04 ; 0.462194 8.645761e-01 5.676859e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 57 1141 CD1_Lyso_7 NE_Lyso_145 1 1.545513e-02 4.942478e-05 ; 0.383836 1.208205e+00 2.678362e-01 2.496825e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 57 1142 @@ -11964,8 +12222,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 C_Lyso_7 1 0.000000e+00 9.459378e-06 ; 0.381348 -9.459378e-06 9.625841e-01 9.532758e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 59 CD2_Lyso_7 O_Lyso_7 1 0.000000e+00 3.867981e-06 ; 0.353962 -3.867981e-06 5.412804e-01 1.612605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 60 CD2_Lyso_7 N_Lyso_8 1 0.000000e+00 3.765104e-06 ; 0.353168 -3.765104e-06 3.273007e-03 5.463583e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 61 - CD2_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.272698e-05 ; 0.410247 -2.272698e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 62 - CD2_Lyso_7 N_Lyso_10 1 0.000000e+00 2.910111e-06 ; 0.345668 -2.910111e-06 9.670400e-04 6.093700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 80 + CD2_Lyso_7 CA_Lyso_8 1 0.000000e+00 2.267919e-05 ; 0.410175 -2.267919e-05 1.422030e-03 2.912881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 62 + CD2_Lyso_7 CB_Lyso_8 1 0.000000e+00 6.009475e-06 ; 0.367200 -6.009475e-06 0.000000e+00 1.959662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 63 + CD2_Lyso_7 CG_Lyso_8 1 0.000000e+00 8.662347e-06 ; 0.378561 -8.662347e-06 0.000000e+00 2.599702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 64 + CD2_Lyso_7 CD_Lyso_8 1 0.000000e+00 4.919518e-06 ; 0.361127 -4.919518e-06 0.000000e+00 7.243790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 65 + CD2_Lyso_7 CZ_Lyso_8 1 0.000000e+00 4.795346e-06 ; 0.360359 -4.795346e-06 0.000000e+00 1.585810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 67 + CD2_Lyso_7 C_Lyso_8 1 0.000000e+00 3.214065e-06 ; 0.348542 -3.214065e-06 0.000000e+00 2.542525e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 70 + CD2_Lyso_7 O_Lyso_8 1 0.000000e+00 2.075286e-06 ; 0.336065 -2.075286e-06 0.000000e+00 6.357124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 71 + CD2_Lyso_7 N_Lyso_9 1 0.000000e+00 1.184021e-06 ; 0.320711 -1.184021e-06 0.000000e+00 8.322592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 72 + CD2_Lyso_7 CA_Lyso_9 1 0.000000e+00 1.395814e-05 ; 0.393915 -1.395814e-05 0.000000e+00 2.952735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 73 + CD2_Lyso_7 CB_Lyso_9 1 0.000000e+00 1.714243e-05 ; 0.400718 -1.714243e-05 0.000000e+00 3.698179e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 74 + CD2_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.220009e-05 ; 0.389520 -1.220009e-05 0.000000e+00 4.713584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 75 + CD2_Lyso_7 CG2_Lyso_9 1 0.000000e+00 8.182435e-06 ; 0.376768 -8.182435e-06 0.000000e+00 1.663993e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 76 + CD2_Lyso_7 CD_Lyso_9 1 0.000000e+00 9.709734e-06 ; 0.382179 -9.709734e-06 0.000000e+00 2.623131e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 77 + CD2_Lyso_7 C_Lyso_9 1 0.000000e+00 1.724078e-06 ; 0.330912 -1.724078e-06 0.000000e+00 5.929957e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 78 + CD2_Lyso_7 O_Lyso_9 1 0.000000e+00 2.838211e-06 ; 0.344948 -2.838211e-06 0.000000e+00 1.400278e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 79 CD2_Lyso_7 CA_Lyso_10 1 1.097098e-02 1.348197e-04 ; 0.480380 2.231914e-01 4.761782e-01 6.494795e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 81 CD2_Lyso_7 CB_Lyso_10 1 3.427531e-03 1.146807e-05 ; 0.386739 2.561019e-01 5.717939e-01 4.140030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 82 CD2_Lyso_7 CG_Lyso_10 1 4.380187e-03 2.133722e-05 ; 0.411725 2.247954e-01 3.322000e-01 4.393297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 83 @@ -11979,16 +12250,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CD_Lyso_11 1 1.748487e-03 4.413850e-06 ; 0.369000 1.731599e-01 1.624646e-01 5.803180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 92 CD2_Lyso_7 OE1_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 58 93 CD2_Lyso_7 OE2_Lyso_11 1 6.186382e-04 8.904203e-07 ; 0.336016 1.074530e-01 3.006421e-02 3.802492e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 58 94 - CD2_Lyso_7 C_Lyso_11 1 0.000000e+00 6.071336e-06 ; 0.367514 -6.071336e-06 2.238075e-04 3.588000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 95 - CD2_Lyso_7 N_Lyso_12 1 0.000000e+00 4.064729e-06 ; 0.355429 -4.064729e-06 6.157250e-05 2.041850e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 58 97 CD2_Lyso_7 CA_Lyso_29 1 4.792766e-03 7.988497e-05 ; 0.505413 7.188650e-02 5.746230e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 238 CD2_Lyso_7 CB_Lyso_29 1 7.242858e-03 6.555885e-05 ; 0.456513 2.000454e-01 6.767115e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 239 CD2_Lyso_7 CG1_Lyso_29 1 3.887139e-03 3.865803e-05 ; 0.463733 9.771485e-02 9.445605e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 58 240 CD2_Lyso_7 CG2_Lyso_29 1 3.009375e-03 6.925672e-06 ; 0.363355 3.269119e-01 7.773619e-01 9.107500e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 241 CD2_Lyso_7 CD_Lyso_29 1 3.916365e-03 2.550946e-05 ; 0.432152 1.503160e-01 2.599059e-02 6.830250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 242 - CD2_Lyso_7 C_Lyso_29 1 0.000000e+00 8.714481e-06 ; 0.378751 -8.714481e-06 5.765000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 243 - CD2_Lyso_7 O_Lyso_29 1 0.000000e+00 1.760152e-06 ; 0.331484 -1.760152e-06 4.728100e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 58 244 - CD2_Lyso_7 CG_Lyso_67 1 0.000000e+00 4.917483e-06 ; 0.361115 -4.917483e-06 1.105550e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 522 CD2_Lyso_7 CD1_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 523 CD2_Lyso_7 CD2_Lyso_67 1 6.467458e-03 3.896623e-05 ; 0.426572 2.683607e-01 2.519489e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 524 CD2_Lyso_7 CE1_Lyso_67 1 1.903863e-03 2.827370e-06 ; 0.337773 3.205004e-01 6.871361e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 58 525 @@ -11998,7 +12264,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CB_Lyso_71 1 9.249735e-03 9.403789e-05 ; 0.465438 2.274551e-01 1.146742e-01 2.498250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 58 557 CD2_Lyso_7 CG1_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 558 CD2_Lyso_7 CG2_Lyso_71 1 1.704243e-03 3.026135e-06 ; 0.347984 2.399467e-01 1.458336e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 58 559 - CD2_Lyso_7 O_Lyso_97 1 0.000000e+00 1.714625e-06 ; 0.330761 -1.714625e-06 4.436225e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 58 762 CD2_Lyso_7 CA_Lyso_100 1 2.663608e-02 4.702819e-04 ; 0.510287 3.771571e-01 6.286562e-03 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 774 CD2_Lyso_7 CB_Lyso_100 1 5.968798e-02 9.439580e-04 ; 0.501008 9.435416e-01 8.108450e-02 2.500875e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 775 CD2_Lyso_7 CG2_Lyso_100 1 2.627655e-02 1.513408e-04 ; 0.423381 1.140567e+00 1.973561e-01 7.325375e-04 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 58 777 @@ -12020,10 +12285,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 CE1_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 810 CD2_Lyso_7 CE2_Lyso_104 1 2.386467e-03 4.275090e-06 ; 0.348496 3.330470e-01 4.740393e-01 1.053903e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 811 CD2_Lyso_7 CZ_Lyso_104 1 2.650495e-03 7.261761e-06 ; 0.374070 2.418533e-01 3.739394e-01 1.254854e-01 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 58 812 - CD2_Lyso_7 O_Lyso_104 1 0.000000e+00 1.714361e-06 ; 0.330757 -1.714361e-06 4.441500e-04 3.152975e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 58 814 - CD2_Lyso_7 N_Lyso_105 1 0.000000e+00 3.586117e-06 ; 0.351738 -3.586117e-06 1.428250e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 815 - CD2_Lyso_7 CA_Lyso_105 1 0.000000e+00 2.539165e-05 ; 0.414055 -2.539165e-05 7.145225e-04 1.005550e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 58 816 - CD2_Lyso_7 CB_Lyso_105 1 0.000000e+00 1.566822e-05 ; 0.397727 -1.566822e-05 9.995250e-05 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 817 CD2_Lyso_7 CG_Lyso_145 1 2.278016e-02 3.021893e-04 ; 0.486542 4.293134e-01 7.955680e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 1140 CD2_Lyso_7 CD_Lyso_145 1 3.371382e-02 3.286644e-04 ; 0.462194 8.645761e-01 5.676859e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 58 1141 CD2_Lyso_7 NE_Lyso_145 1 1.545513e-02 4.942478e-05 ; 0.383836 1.208205e+00 2.678362e-01 2.496825e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 1142 @@ -12032,19 +12293,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_7 NH2_Lyso_145 1 2.529723e-03 1.751420e-06 ; 0.297431 9.134730e-01 7.278693e-01 1.177561e-02 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 58 1145 C_Lyso_7 CG_Lyso_8 1 0.000000e+00 6.454370e-05 ; 0.447529 -6.454370e-05 9.997913e-01 9.996145e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 64 C_Lyso_7 CD_Lyso_8 1 0.000000e+00 1.124236e-04 ; 0.468711 -1.124236e-04 2.370219e-02 4.062884e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 65 + C_Lyso_7 NE_Lyso_8 1 0.000000e+00 7.735957e-07 ; 0.309535 -7.735957e-07 0.000000e+00 1.747071e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 66 + C_Lyso_7 CZ_Lyso_8 1 0.000000e+00 3.026423e-06 ; 0.346799 -3.026423e-06 0.000000e+00 4.231160e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 67 + C_Lyso_7 NH1_Lyso_8 1 0.000000e+00 8.542212e-07 ; 0.312103 -8.542212e-07 0.000000e+00 6.212900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 68 + C_Lyso_7 NH2_Lyso_8 1 0.000000e+00 8.542212e-07 ; 0.312103 -8.542212e-07 0.000000e+00 6.212900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 69 C_Lyso_7 O_Lyso_8 1 0.000000e+00 5.463219e-06 ; 0.364296 -5.463219e-06 9.987557e-01 9.111822e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 71 C_Lyso_7 N_Lyso_9 1 0.000000e+00 5.657936e-07 ; 0.301570 -5.657936e-07 1.000000e+00 9.399681e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 72 C_Lyso_7 CA_Lyso_9 1 0.000000e+00 2.946264e-06 ; 0.346024 -2.946264e-06 1.000000e+00 7.381848e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 73 C_Lyso_7 CB_Lyso_9 1 3.136592e-03 3.490929e-05 ; 0.472513 7.045553e-02 9.766419e-01 2.517332e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 74 - C_Lyso_7 CG1_Lyso_9 1 0.000000e+00 1.235538e-05 ; 0.389931 -1.235538e-05 1.882500e-06 1.946579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 75 + C_Lyso_7 CG1_Lyso_9 1 0.000000e+00 5.926626e-06 ; 0.366776 -5.926626e-06 1.882500e-06 1.946579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 75 + C_Lyso_7 CG2_Lyso_9 1 0.000000e+00 3.697072e-06 ; 0.352632 -3.697072e-06 0.000000e+00 8.981440e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 76 + C_Lyso_7 CD_Lyso_9 1 0.000000e+00 3.104150e-06 ; 0.347532 -3.104150e-06 0.000000e+00 4.241790e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 77 C_Lyso_7 C_Lyso_9 1 2.855954e-03 1.064464e-05 ; 0.393759 1.915629e-01 9.976285e-01 2.500823e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 78 - C_Lyso_7 O_Lyso_9 1 0.000000e+00 8.924573e-07 ; 0.313244 -8.924573e-07 5.688000e-05 2.200899e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 79 + C_Lyso_7 O_Lyso_9 1 0.000000e+00 4.839379e-07 ; 0.297668 -4.839379e-07 5.688000e-05 2.200899e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 79 C_Lyso_7 N_Lyso_10 1 1.835318e-03 2.615835e-06 ; 0.335467 3.219232e-01 1.000000e+00 2.040312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 80 C_Lyso_7 CA_Lyso_10 1 4.865664e-03 1.992741e-05 ; 0.399992 2.970116e-01 1.000000e+00 3.295207e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 81 C_Lyso_7 CB_Lyso_10 1 4.795316e-03 1.805353e-05 ; 0.394419 3.184289e-01 9.984685e-01 2.178880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 82 C_Lyso_7 CG_Lyso_10 1 5.277452e-03 3.304565e-05 ; 0.429321 2.107048e-01 8.307750e-02 9.375975e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 83 - C_Lyso_7 OD1_Lyso_10 1 0.000000e+00 6.816990e-07 ; 0.306290 -6.816990e-07 1.277705e-03 1.110045e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 59 84 - C_Lyso_7 OD2_Lyso_10 1 0.000000e+00 6.816990e-07 ; 0.306290 -6.816990e-07 1.277705e-03 1.110045e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 59 85 C_Lyso_7 C_Lyso_10 1 7.468052e-03 4.159387e-05 ; 0.421021 3.352164e-01 9.120612e-01 1.432300e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 86 C_Lyso_7 N_Lyso_11 1 2.639609e-03 5.123202e-06 ; 0.353183 3.399990e-01 9.999805e-01 2.500250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 59 88 C_Lyso_7 CA_Lyso_11 1 8.425975e-03 5.220473e-05 ; 0.428563 3.399934e-01 9.998739e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 89 @@ -12056,7 +12321,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_7 CA_Lyso_12 1 8.084052e-03 5.256218e-05 ; 0.432024 3.108313e-01 5.704770e-01 4.047500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 98 C_Lyso_7 C_Lyso_12 1 5.687381e-03 3.409788e-05 ; 0.426222 2.371577e-01 1.382133e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 59 99 C_Lyso_7 O_Lyso_12 1 2.429866e-03 5.824215e-06 ; 0.365827 2.534355e-01 1.890526e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 59 100 - C_Lyso_7 CA_Lyso_29 1 0.000000e+00 1.605850e-05 ; 0.398543 -1.605850e-05 3.192200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 238 C_Lyso_7 CB_Lyso_29 1 1.457139e-02 1.827903e-04 ; 0.482031 2.903948e-01 3.849908e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 59 239 C_Lyso_7 CG1_Lyso_29 1 8.876759e-03 6.248518e-05 ; 0.437778 3.152621e-01 6.212501e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 59 240 C_Lyso_7 CG2_Lyso_29 1 4.142072e-03 1.320599e-05 ; 0.383641 3.247913e-01 7.462786e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 59 241 @@ -12067,11 +12331,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O_Lyso_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 60 O_Lyso_7 CB_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999953e-01 9.999439e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 63 O_Lyso_7 CG_Lyso_8 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.664050e-02 6.353864e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 64 + O_Lyso_7 CD_Lyso_8 1 0.000000e+00 3.696944e-06 ; 0.352631 -3.696944e-06 0.000000e+00 1.528243e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 65 + O_Lyso_7 NE_Lyso_8 1 0.000000e+00 8.233746e-07 ; 0.311148 -8.233746e-07 0.000000e+00 1.721787e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 66 + O_Lyso_7 CZ_Lyso_8 1 0.000000e+00 9.999434e-07 ; 0.316226 -9.999434e-07 0.000000e+00 7.294057e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 67 + O_Lyso_7 NH1_Lyso_8 1 0.000000e+00 5.271149e-07 ; 0.299796 -5.271149e-07 0.000000e+00 2.741127e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 68 + O_Lyso_7 NH2_Lyso_8 1 0.000000e+00 5.271149e-07 ; 0.299796 -5.271149e-07 0.000000e+00 2.741127e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 69 O_Lyso_7 C_Lyso_8 1 0.000000e+00 5.249987e-07 ; 0.299695 -5.249987e-07 1.000000e+00 9.800433e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 70 O_Lyso_7 O_Lyso_8 1 0.000000e+00 3.590915e-06 ; 0.351777 -3.590915e-06 1.000000e+00 8.703402e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 71 O_Lyso_7 N_Lyso_9 1 0.000000e+00 1.250670e-06 ; 0.322178 -1.250670e-06 9.998556e-01 5.960473e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 72 O_Lyso_7 CA_Lyso_9 1 0.000000e+00 3.053221e-06 ; 0.347054 -3.053221e-06 9.988010e-01 4.454136e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 73 O_Lyso_7 CB_Lyso_9 1 0.000000e+00 4.898781e-05 ; 0.437362 -4.898781e-05 6.099860e-02 2.489350e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 74 + O_Lyso_7 CG1_Lyso_9 1 0.000000e+00 3.921203e-06 ; 0.354366 -3.921203e-06 0.000000e+00 2.183520e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 75 + O_Lyso_7 CG2_Lyso_9 1 0.000000e+00 2.950999e-06 ; 0.346070 -2.950999e-06 0.000000e+00 1.127695e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 76 + O_Lyso_7 CD_Lyso_9 1 0.000000e+00 2.460709e-06 ; 0.340870 -2.460709e-06 0.000000e+00 7.623861e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 77 O_Lyso_7 C_Lyso_9 1 1.486347e-03 2.521398e-06 ; 0.345345 2.190477e-01 9.550000e-01 1.410677e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 60 78 O_Lyso_7 O_Lyso_9 1 2.628302e-03 1.256461e-05 ; 0.410436 1.374490e-01 6.833604e-01 4.852797e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 79 O_Lyso_7 N_Lyso_10 1 6.678249e-04 3.587577e-07 ; 0.285117 3.107879e-01 9.997907e-01 2.527340e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 60 80 @@ -12114,12 +12386,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 224 O_Lyso_7 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 232 O_Lyso_7 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 236 - O_Lyso_7 CA_Lyso_29 1 0.000000e+00 5.063914e-06 ; 0.361999 -5.063914e-06 3.434150e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 238 O_Lyso_7 CB_Lyso_29 1 6.380368e-03 4.638447e-05 ; 0.440137 2.194112e-01 9.822978e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 60 239 O_Lyso_7 CG1_Lyso_29 1 3.483177e-03 1.303608e-05 ; 0.394029 2.326719e-01 1.267834e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 60 240 O_Lyso_7 CG2_Lyso_29 1 2.020563e-03 3.351676e-06 ; 0.344058 3.045248e-01 5.052834e-01 2.499000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 241 O_Lyso_7 CD_Lyso_29 1 2.014681e-03 3.207871e-06 ; 0.341718 3.163266e-01 6.341061e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 60 242 - O_Lyso_7 O_Lyso_29 1 0.000000e+00 4.256580e-06 ; 0.356797 -4.256580e-06 9.300250e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 60 244 + O_Lyso_7 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 244 O_Lyso_7 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 248 O_Lyso_7 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 258 O_Lyso_7 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 60 266 @@ -12296,28 +12567,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_7 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 1283 O_Lyso_7 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 60 1284 N_Lyso_8 CD_Lyso_8 1 0.000000e+00 4.452631e-05 ; 0.433895 -4.452631e-05 9.146859e-01 9.423345e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 65 - N_Lyso_8 NE_Lyso_8 1 0.000000e+00 1.310998e-06 ; 0.323445 -1.310998e-06 6.522000e-05 6.506670e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 66 + N_Lyso_8 NE_Lyso_8 1 0.000000e+00 8.968972e-07 ; 0.313373 -8.968972e-07 6.522000e-05 6.506670e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 66 + N_Lyso_8 CZ_Lyso_8 1 0.000000e+00 4.835318e-07 ; 0.297647 -4.835318e-07 0.000000e+00 5.753560e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 67 N_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.629129e-06 ; 0.352087 -3.629129e-06 1.000000e+00 9.999316e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 73 N_Lyso_8 CB_Lyso_9 1 0.000000e+00 9.847777e-06 ; 0.382629 -9.847777e-06 9.845697e-01 2.961928e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 74 - N_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.085849e-06 ; 0.347361 -3.085849e-06 1.414725e-03 1.598944e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 75 - N_Lyso_8 CD_Lyso_9 1 0.000000e+00 4.192082e-06 ; 0.356344 -4.192082e-06 2.262500e-06 1.456639e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 77 + N_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.075554e-06 ; 0.347264 -3.075554e-06 1.414725e-03 1.598944e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 75 + N_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.799651e-06 ; 0.332098 -1.799651e-06 0.000000e+00 5.507827e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 76 + N_Lyso_8 CD_Lyso_9 1 0.000000e+00 1.485192e-06 ; 0.326825 -1.485192e-06 2.262500e-06 1.456639e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 77 N_Lyso_8 C_Lyso_9 1 2.570982e-03 1.226708e-05 ; 0.410305 1.347091e-01 5.711005e-01 4.275158e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 78 + N_Lyso_8 O_Lyso_9 1 0.000000e+00 2.367251e-07 ; 0.280449 -2.367251e-07 0.000000e+00 1.882803e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 79 N_Lyso_8 N_Lyso_10 1 3.679519e-03 1.156632e-05 ; 0.382737 2.926354e-01 7.192228e-01 2.578205e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 80 N_Lyso_8 CA_Lyso_10 1 1.288558e-02 1.345190e-04 ; 0.467498 3.085775e-01 5.462641e-01 1.213207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 81 N_Lyso_8 CB_Lyso_10 1 3.323172e-03 2.677108e-05 ; 0.447733 1.031287e-01 1.048271e-02 3.929450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 82 N_Lyso_8 CA_Lyso_11 1 8.451733e-03 9.937013e-05 ; 0.476854 1.797114e-01 4.575863e-02 2.419750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 89 - N_Lyso_8 CG_Lyso_11 1 0.000000e+00 4.368313e-06 ; 0.357569 -4.368313e-06 4.203200e-04 2.124050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 91 - N_Lyso_8 C_Lyso_11 1 0.000000e+00 1.747185e-06 ; 0.331280 -1.747185e-06 5.108375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 95 N_Lyso_8 O_Lyso_11 1 9.613667e-04 2.092800e-06 ; 0.360003 1.104054e-01 1.205826e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 96 N_Lyso_8 N_Lyso_12 1 3.651406e-03 1.227058e-05 ; 0.387021 2.716410e-01 2.683649e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 61 97 N_Lyso_8 CA_Lyso_12 1 6.721389e-03 3.817707e-05 ; 0.422400 2.958390e-01 4.275113e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 98 N_Lyso_8 C_Lyso_12 1 3.947887e-03 1.734931e-05 ; 0.404718 2.245884e-01 1.085196e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 61 99 N_Lyso_8 O_Lyso_12 1 1.628716e-03 2.755435e-06 ; 0.345189 2.406804e-01 1.479071e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 61 100 - N_Lyso_8 CA_Lyso_13 1 0.000000e+00 1.056419e-05 ; 0.384875 -1.056419e-05 1.089900e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 102 - N_Lyso_8 CB_Lyso_13 1 0.000000e+00 6.665660e-06 ; 0.370385 -6.665660e-06 7.045000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 103 - N_Lyso_8 CG_Lyso_13 1 0.000000e+00 9.309647e-06 ; 0.380842 -9.309647e-06 3.220800e-04 1.245000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 104 - N_Lyso_8 CD1_Lyso_13 1 0.000000e+00 3.259398e-06 ; 0.348949 -3.259398e-06 4.203600e-04 2.031250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 105 - N_Lyso_8 CD2_Lyso_13 1 0.000000e+00 3.259398e-06 ; 0.348949 -3.259398e-06 4.203600e-04 2.031250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 106 N_Lyso_8 CB_Lyso_29 1 7.455139e-03 7.717792e-05 ; 0.466845 1.800356e-01 4.604498e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 61 239 N_Lyso_8 CG1_Lyso_29 1 6.910838e-03 4.141216e-05 ; 0.426186 2.883192e-01 3.699173e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 61 240 N_Lyso_8 CG2_Lyso_29 1 2.571990e-03 6.626244e-06 ; 0.370254 2.495808e-01 1.755371e-01 2.496500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 61 241 @@ -12338,7 +12605,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_8 N_Lyso_10 1 0.000000e+00 3.978585e-06 ; 0.354795 -3.978585e-06 9.999971e-01 5.125165e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 62 80 CA_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.756916e-05 ; 0.416903 -2.756916e-05 9.999916e-01 4.922636e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 62 81 CA_Lyso_8 CB_Lyso_10 1 0.000000e+00 5.532990e-05 ; 0.441821 -5.532990e-05 3.431793e-01 9.339825e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 82 + CA_Lyso_8 CG_Lyso_10 1 0.000000e+00 7.831329e-06 ; 0.375393 -7.831329e-06 0.000000e+00 4.064363e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 83 + CA_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.172568e-06 ; 0.337350 -2.172568e-06 0.000000e+00 2.536584e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 62 84 + CA_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.172568e-06 ; 0.337350 -2.172568e-06 0.000000e+00 2.536584e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 62 85 CA_Lyso_8 C_Lyso_10 1 8.687844e-03 1.184501e-04 ; 0.488769 1.593046e-01 4.028749e-01 1.878736e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 86 + CA_Lyso_8 O_Lyso_10 1 0.000000e+00 2.452894e-06 ; 0.340779 -2.452894e-06 0.000000e+00 2.861568e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 62 87 CA_Lyso_8 N_Lyso_11 1 8.327717e-03 5.267480e-05 ; 0.430044 3.291463e-01 9.861136e-01 1.750897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 62 88 CA_Lyso_8 CA_Lyso_11 1 1.501222e-02 2.077966e-04 ; 0.490003 2.711387e-01 9.999937e-01 5.421242e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 62 89 CA_Lyso_8 CB_Lyso_11 1 1.651069e-02 2.589767e-04 ; 0.500322 2.631539e-01 6.883172e-01 4.351302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 90 @@ -12360,7 +12631,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_8 CG1_Lyso_29 1 1.264850e-02 1.184780e-04 ; 0.459127 3.375826e-01 9.545486e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 62 240 CA_Lyso_8 CG2_Lyso_29 1 3.209986e-03 8.769911e-06 ; 0.373894 2.937319e-01 4.105240e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 62 241 CA_Lyso_8 CD_Lyso_29 1 2.917206e-03 6.286243e-06 ; 0.359394 3.384410e-01 9.704455e-01 2.496000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 62 242 - CA_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.817292e-05 ; 0.402673 -1.817292e-05 1.106075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 522 CA_Lyso_8 CD1_Lyso_67 1 5.232026e-03 6.582754e-05 ; 0.482269 1.039614e-01 1.065202e-02 3.500000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 523 CA_Lyso_8 CD2_Lyso_67 1 5.232026e-03 6.582754e-05 ; 0.482269 1.039614e-01 1.065202e-02 3.500000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 524 CA_Lyso_8 CE1_Lyso_67 1 6.325110e-03 4.430609e-05 ; 0.437421 2.257423e-01 1.109561e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 62 525 @@ -12372,10 +12642,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_8 CA_Lyso_9 1 0.000000e+00 3.550573e-05 ; 0.425786 -3.550573e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 73 CB_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.855518e-05 ; 0.418126 -2.855518e-05 9.960694e-01 8.899397e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 74 CB_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.227426e-05 ; 0.422414 -3.227426e-05 8.507913e-01 2.308224e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 75 + CB_Lyso_8 CG2_Lyso_9 1 0.000000e+00 8.807814e-06 ; 0.379087 -8.807814e-06 0.000000e+00 6.710282e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 76 CB_Lyso_8 CD_Lyso_9 1 0.000000e+00 3.446495e-05 ; 0.424732 -3.446495e-05 7.435130e-02 3.142599e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 77 CB_Lyso_8 C_Lyso_9 1 0.000000e+00 1.183819e-04 ; 0.470732 -1.183819e-04 1.394937e-02 6.939346e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 78 + CB_Lyso_8 O_Lyso_9 1 0.000000e+00 1.973102e-06 ; 0.334654 -1.973102e-06 0.000000e+00 3.042515e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 79 + CB_Lyso_8 N_Lyso_10 1 0.000000e+00 3.152784e-06 ; 0.347983 -3.152784e-06 0.000000e+00 1.067593e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 80 + CB_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.697959e-05 ; 0.416153 -2.697959e-05 0.000000e+00 1.619152e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 81 + CB_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.244227e-05 ; 0.390159 -1.244227e-05 0.000000e+00 6.714618e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 82 + CB_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.799559e-06 ; 0.360385 -4.799559e-06 0.000000e+00 4.181167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 83 + CB_Lyso_8 OD1_Lyso_10 1 0.000000e+00 1.959966e-06 ; 0.334468 -1.959966e-06 0.000000e+00 2.939855e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 84 + CB_Lyso_8 OD2_Lyso_10 1 0.000000e+00 1.959966e-06 ; 0.334468 -1.959966e-06 0.000000e+00 2.939855e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 85 + CB_Lyso_8 C_Lyso_10 1 0.000000e+00 3.330024e-06 ; 0.349573 -3.330024e-06 0.000000e+00 2.197628e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 86 + CB_Lyso_8 O_Lyso_10 1 0.000000e+00 2.326065e-06 ; 0.339275 -2.326065e-06 0.000000e+00 3.499347e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 87 + CB_Lyso_8 N_Lyso_11 1 0.000000e+00 3.912532e-06 ; 0.354300 -3.912532e-06 0.000000e+00 2.194775e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 88 CB_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.165527e-06 ; 0.376703 -8.165527e-06 3.847000e-03 8.655265e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 89 - CB_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.922832e-05 ; 0.404571 -1.922832e-05 1.061500e-05 5.736925e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 90 + CB_Lyso_8 CB_Lyso_11 1 0.000000e+00 7.640010e-06 ; 0.374620 -7.640010e-06 1.061500e-05 5.736925e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 90 + CB_Lyso_8 CG_Lyso_11 1 0.000000e+00 1.108787e-05 ; 0.386430 -1.108787e-05 0.000000e+00 6.554412e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 91 + CB_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.158156e-06 ; 0.372592 -7.158156e-06 0.000000e+00 3.375652e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 92 + CB_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.680167e-06 ; 0.330202 -1.680167e-06 0.000000e+00 1.750305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 93 + CB_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.680167e-06 ; 0.330202 -1.680167e-06 0.000000e+00 1.750305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 63 94 CB_Lyso_8 O_Lyso_11 1 1.532416e-03 4.120136e-06 ; 0.372897 1.424891e-01 2.235665e-02 7.097825e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 63 96 CB_Lyso_8 N_Lyso_12 1 6.993809e-03 4.631598e-05 ; 0.433347 2.640199e-01 2.317589e-01 2.547675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 63 97 CB_Lyso_8 CA_Lyso_12 1 7.643636e-03 4.414010e-05 ; 0.423567 3.309075e-01 8.394879e-01 8.844025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 98 @@ -12387,12 +12672,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_8 CG_Lyso_13 1 1.317051e-02 1.366327e-04 ; 0.467009 3.173879e-01 6.471895e-01 7.000250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 104 CB_Lyso_8 CD1_Lyso_13 1 8.386186e-03 6.224968e-05 ; 0.441667 2.824437e-01 3.303723e-01 9.487725e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 105 CB_Lyso_8 CD2_Lyso_13 1 8.386186e-03 6.224968e-05 ; 0.441667 2.824437e-01 3.303723e-01 9.487725e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 106 - CB_Lyso_8 CA_Lyso_29 1 0.000000e+00 3.252030e-05 ; 0.422681 -3.252030e-05 1.245997e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 238 CB_Lyso_8 CB_Lyso_29 1 1.434319e-02 2.334121e-04 ; 0.503400 2.203476e-01 1.000158e-01 2.496500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 63 239 CB_Lyso_8 CG1_Lyso_29 1 1.191763e-02 1.145685e-04 ; 0.461118 3.099237e-01 5.605997e-01 2.499750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 63 240 CB_Lyso_8 CG2_Lyso_29 1 3.741401e-03 1.573794e-05 ; 0.401778 2.223620e-01 1.039687e-01 2.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 241 CB_Lyso_8 CD_Lyso_29 1 3.745765e-03 1.041542e-05 ; 0.374993 3.367783e-01 9.398889e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 63 242 - CB_Lyso_8 CG_Lyso_67 1 0.000000e+00 8.523937e-06 ; 0.378054 -8.523937e-06 1.500450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 522 CB_Lyso_8 CD1_Lyso_67 1 3.990016e-03 3.217765e-05 ; 0.447813 1.236901e-01 1.557056e-02 3.397500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 523 CB_Lyso_8 CD2_Lyso_67 1 3.990016e-03 3.217765e-05 ; 0.447813 1.236901e-01 1.557056e-02 3.397500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 524 CB_Lyso_8 CE1_Lyso_67 1 3.427687e-03 1.313314e-05 ; 0.395574 2.236524e-01 1.065826e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 63 525 @@ -12405,9 +12688,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_8 CA_Lyso_9 1 0.000000e+00 5.662313e-05 ; 0.442673 -5.662313e-05 8.873927e-01 8.138823e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 73 CG_Lyso_8 CB_Lyso_9 1 0.000000e+00 7.950665e-05 ; 0.455373 -7.950665e-05 3.659242e-01 2.799544e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 74 CG_Lyso_8 CG1_Lyso_9 1 0.000000e+00 8.746937e-05 ; 0.459009 -8.746937e-05 3.055586e-01 9.887818e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 75 + CG_Lyso_8 CG2_Lyso_9 1 0.000000e+00 1.125365e-05 ; 0.386908 -1.125365e-05 0.000000e+00 3.513463e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 76 CG_Lyso_8 CD_Lyso_9 1 0.000000e+00 2.689409e-05 ; 0.416043 -2.689409e-05 5.460014e-02 2.149893e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 77 - CG_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.313277e-05 ; 0.410852 -2.313277e-05 1.177725e-04 3.069172e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 90 - CG_Lyso_8 C_Lyso_11 1 0.000000e+00 7.539126e-06 ; 0.374205 -7.539126e-06 4.149550e-04 3.397225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 95 + CG_Lyso_8 C_Lyso_9 1 0.000000e+00 6.668546e-06 ; 0.370399 -6.668546e-06 0.000000e+00 3.030293e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 78 + CG_Lyso_8 O_Lyso_9 1 0.000000e+00 3.645564e-06 ; 0.352220 -3.645564e-06 0.000000e+00 2.242847e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 79 + CG_Lyso_8 N_Lyso_10 1 0.000000e+00 3.135523e-06 ; 0.347824 -3.135523e-06 0.000000e+00 6.300376e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 64 80 + CG_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.790904e-05 ; 0.417329 -2.790904e-05 0.000000e+00 1.490154e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 81 + CG_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.447722e-05 ; 0.395115 -1.447722e-05 0.000000e+00 5.314459e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 82 + CG_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.936666e-06 ; 0.361232 -4.936666e-06 0.000000e+00 4.031937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 83 + CG_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.273730e-06 ; 0.338632 -2.273730e-06 0.000000e+00 2.867621e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 84 + CG_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.273730e-06 ; 0.338632 -2.273730e-06 0.000000e+00 2.867621e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 85 + CG_Lyso_8 C_Lyso_10 1 0.000000e+00 3.529172e-06 ; 0.351269 -3.529172e-06 0.000000e+00 1.344525e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 86 + CG_Lyso_8 O_Lyso_10 1 0.000000e+00 4.122530e-06 ; 0.355847 -4.122530e-06 0.000000e+00 2.043176e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 87 + CG_Lyso_8 CA_Lyso_11 1 0.000000e+00 3.829516e-05 ; 0.428478 -3.829516e-05 0.000000e+00 5.464020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 89 + CG_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.722325e-05 ; 0.400876 -1.722325e-05 1.177725e-04 3.069172e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 90 + CG_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.131409e-06 ; 0.372476 -7.131409e-06 0.000000e+00 5.644235e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 91 + CG_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.047894e-06 ; 0.372110 -7.047894e-06 0.000000e+00 3.012275e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 92 + CG_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.714885e-06 ; 0.330765 -1.714885e-06 0.000000e+00 2.011740e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 93 + CG_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.714885e-06 ; 0.330765 -1.714885e-06 0.000000e+00 2.011740e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 64 94 CG_Lyso_8 O_Lyso_11 1 1.704899e-03 6.682189e-06 ; 0.397073 1.087474e-01 1.167961e-02 3.731100e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 64 96 CG_Lyso_8 N_Lyso_12 1 6.779927e-03 4.552962e-05 ; 0.434355 2.524039e-01 1.853370e-01 1.622950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 64 97 CG_Lyso_8 CA_Lyso_12 1 5.235840e-03 2.058222e-05 ; 0.397269 3.329818e-01 8.736738e-01 9.714875e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 98 @@ -12419,7 +12717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_8 CG_Lyso_13 1 7.283881e-03 3.976768e-05 ; 0.419625 3.335305e-01 8.829463e-01 9.616475e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 104 CG_Lyso_8 CD1_Lyso_13 1 5.188472e-03 2.047023e-05 ; 0.397509 3.287731e-01 8.057074e-01 1.047262e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 105 CG_Lyso_8 CD2_Lyso_13 1 5.188472e-03 2.047023e-05 ; 0.397509 3.287731e-01 8.057074e-01 1.047262e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 106 - CG_Lyso_8 C_Lyso_13 1 0.000000e+00 7.754112e-06 ; 0.375083 -7.754112e-06 3.323225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 64 107 CG_Lyso_8 CB_Lyso_29 1 1.193538e-02 1.728817e-04 ; 0.493725 2.059983e-01 7.588419e-02 2.429500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 64 239 CG_Lyso_8 CG1_Lyso_29 1 6.726940e-03 3.911386e-05 ; 0.424052 2.892307e-01 3.764630e-01 2.497750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 64 240 CG_Lyso_8 CG2_Lyso_29 1 3.393362e-03 1.458862e-05 ; 0.403240 1.973269e-01 6.422215e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 64 241 @@ -12438,11 +12735,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_8 CA_Lyso_9 1 0.000000e+00 9.191724e-06 ; 0.380437 -9.191724e-06 2.833941e-01 2.769457e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 73 CD_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.834415e-05 ; 0.417868 -2.834415e-05 1.226564e-01 5.377234e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 74 CD_Lyso_8 CG1_Lyso_9 1 0.000000e+00 8.984055e-06 ; 0.379713 -8.984055e-06 1.427834e-01 3.899904e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 75 + CD_Lyso_8 CG2_Lyso_9 1 0.000000e+00 6.712170e-06 ; 0.370600 -6.712170e-06 0.000000e+00 1.337855e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 76 CD_Lyso_8 CD_Lyso_9 1 0.000000e+00 8.329170e-06 ; 0.377326 -8.329170e-06 3.224675e-02 9.093540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 77 - CD_Lyso_8 C_Lyso_9 1 0.000000e+00 7.131741e-06 ; 0.372477 -7.131741e-06 6.918750e-05 5.238964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 78 - CD_Lyso_8 CA_Lyso_11 1 0.000000e+00 4.170341e-05 ; 0.431533 -4.170341e-05 7.133125e-04 5.452090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 89 - CD_Lyso_8 CB_Lyso_11 1 0.000000e+00 2.414776e-05 ; 0.412325 -2.414776e-05 9.278250e-05 3.717420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 90 - CD_Lyso_8 C_Lyso_11 1 0.000000e+00 1.240731e-05 ; 0.390068 -1.240731e-05 2.717500e-06 4.132875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 95 + CD_Lyso_8 C_Lyso_9 1 0.000000e+00 4.192324e-06 ; 0.356345 -4.192324e-06 6.918750e-05 5.238964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 78 + CD_Lyso_8 O_Lyso_9 1 0.000000e+00 1.959357e-06 ; 0.334459 -1.959357e-06 0.000000e+00 7.330048e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 65 79 + CD_Lyso_8 N_Lyso_10 1 0.000000e+00 1.758437e-06 ; 0.331457 -1.758437e-06 0.000000e+00 9.655613e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 65 80 + CD_Lyso_8 CA_Lyso_10 1 0.000000e+00 2.142487e-05 ; 0.408235 -2.142487e-05 0.000000e+00 5.430134e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 81 + CD_Lyso_8 CB_Lyso_10 1 0.000000e+00 1.325723e-05 ; 0.392227 -1.325723e-05 0.000000e+00 3.650026e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 82 + CD_Lyso_8 CG_Lyso_10 1 0.000000e+00 4.509467e-06 ; 0.358518 -4.509467e-06 0.000000e+00 2.849820e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 83 + CD_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.291018e-06 ; 0.338846 -2.291018e-06 0.000000e+00 2.311522e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 84 + CD_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.291018e-06 ; 0.338846 -2.291018e-06 0.000000e+00 2.311522e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 85 + CD_Lyso_8 C_Lyso_10 1 0.000000e+00 2.454282e-06 ; 0.340795 -2.454282e-06 0.000000e+00 7.560755e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 86 + CD_Lyso_8 O_Lyso_10 1 0.000000e+00 2.649275e-06 ; 0.342974 -2.649275e-06 0.000000e+00 1.488564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 65 87 + CD_Lyso_8 CA_Lyso_11 1 0.000000e+00 3.828454e-05 ; 0.428468 -3.828454e-05 7.133125e-04 5.452090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 89 + CD_Lyso_8 CB_Lyso_11 1 0.000000e+00 1.767544e-05 ; 0.401742 -1.767544e-05 9.278250e-05 3.717420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 90 + CD_Lyso_8 CG_Lyso_11 1 0.000000e+00 1.278864e-05 ; 0.391053 -1.278864e-05 0.000000e+00 6.311620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 91 + CD_Lyso_8 CD_Lyso_11 1 0.000000e+00 7.525746e-06 ; 0.374150 -7.525746e-06 0.000000e+00 4.934645e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 92 + CD_Lyso_8 OE1_Lyso_11 1 0.000000e+00 1.831580e-06 ; 0.332585 -1.831580e-06 0.000000e+00 3.212072e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 93 + CD_Lyso_8 OE2_Lyso_11 1 0.000000e+00 1.831580e-06 ; 0.332585 -1.831580e-06 0.000000e+00 3.212072e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 65 94 CD_Lyso_8 N_Lyso_12 1 3.645833e-03 2.055163e-05 ; 0.421866 1.616915e-01 3.235050e-02 7.527900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 65 97 CD_Lyso_8 CA_Lyso_12 1 7.179089e-03 4.673247e-05 ; 0.432107 2.757147e-01 4.188579e-01 2.079345e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 98 CD_Lyso_8 C_Lyso_12 1 3.611148e-03 1.145851e-05 ; 0.383337 2.845131e-01 3.437935e-01 3.298850e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 99 @@ -12458,16 +12768,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_8 CG1_Lyso_29 1 2.994433e-03 9.024727e-06 ; 0.380061 2.483905e-01 1.715624e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 240 CD_Lyso_8 CG2_Lyso_29 1 2.932825e-03 1.022683e-05 ; 0.389412 2.102671e-01 8.238076e-02 4.998250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 241 CD_Lyso_8 CD_Lyso_29 1 2.779445e-03 6.572206e-06 ; 0.364999 2.938631e-01 4.115619e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 65 242 - CD_Lyso_8 CA_Lyso_60 1 0.000000e+00 5.096588e-05 ; 0.438807 -5.096588e-05 2.806000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 463 CD_Lyso_8 CG_Lyso_60 1 8.903697e-03 8.287475e-05 ; 0.458644 2.391435e-01 1.435968e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 465 CD_Lyso_8 CD_Lyso_60 1 4.517551e-03 1.895427e-05 ; 0.401606 2.691776e-01 2.559408e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 466 CD_Lyso_8 CE_Lyso_60 1 4.748549e-03 2.287931e-05 ; 0.410973 2.463876e-01 1.650760e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 467 CD_Lyso_8 NZ_Lyso_60 1 3.010294e-03 1.157652e-05 ; 0.395817 1.956950e-01 6.223674e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 65 468 - CD_Lyso_8 CA_Lyso_64 1 0.000000e+00 4.724605e-05 ; 0.436044 -4.724605e-05 6.030000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 65 494 - CD_Lyso_8 CB_Lyso_64 1 0.000000e+00 1.821157e-05 ; 0.402744 -1.821157e-05 4.449875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 495 CD_Lyso_8 CG_Lyso_64 1 4.484979e-03 6.642074e-05 ; 0.495554 7.571067e-02 6.185025e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 496 - CD_Lyso_8 CD_Lyso_64 1 0.000000e+00 6.684723e-06 ; 0.370473 -6.684723e-06 1.002952e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 497 - CD_Lyso_8 CB_Lyso_67 1 0.000000e+00 1.946428e-05 ; 0.404983 -1.946428e-05 2.616975e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 65 521 CD_Lyso_8 CD1_Lyso_67 1 2.199960e-03 8.393763e-06 ; 0.395297 1.441495e-01 2.308249e-02 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 523 CD_Lyso_8 CD2_Lyso_67 1 2.199960e-03 8.393763e-06 ; 0.395297 1.441495e-01 2.308249e-02 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 524 CD_Lyso_8 CE1_Lyso_67 1 1.650802e-03 3.862465e-06 ; 0.364358 1.763865e-01 4.292262e-02 2.650000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 65 525 @@ -12479,7 +12784,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_8 CA_Lyso_9 1 2.080190e-03 9.620650e-06 ; 0.408179 1.124454e-01 1.221184e-01 1.403067e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 73 NE_Lyso_8 CB_Lyso_9 1 4.662287e-03 3.787697e-05 ; 0.448363 1.434705e-01 7.877559e-02 4.982100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 74 NE_Lyso_8 CG1_Lyso_9 1 1.520764e-03 3.960118e-06 ; 0.370915 1.460009e-01 1.401351e-01 8.441535e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 75 + NE_Lyso_8 CG2_Lyso_9 1 0.000000e+00 3.094101e-06 ; 0.347438 -3.094101e-06 0.000000e+00 3.329720e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 76 NE_Lyso_8 CD_Lyso_9 1 1.743118e-03 5.844666e-06 ; 0.386876 1.299672e-01 4.135146e-02 3.391240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 77 + NE_Lyso_8 C_Lyso_9 1 0.000000e+00 1.800130e-06 ; 0.332105 -1.800130e-06 0.000000e+00 5.113580e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 78 + NE_Lyso_8 O_Lyso_9 1 0.000000e+00 3.574783e-07 ; 0.290249 -3.574783e-07 0.000000e+00 1.803570e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 79 + NE_Lyso_8 CA_Lyso_10 1 0.000000e+00 3.535295e-06 ; 0.351319 -3.535295e-06 0.000000e+00 1.284062e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 81 + NE_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.548137e-06 ; 0.341863 -2.548137e-06 0.000000e+00 1.314791e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 82 + NE_Lyso_8 CG_Lyso_10 1 0.000000e+00 8.754832e-07 ; 0.312743 -8.754832e-07 0.000000e+00 1.098543e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 83 + NE_Lyso_8 OD1_Lyso_10 1 0.000000e+00 4.279897e-07 ; 0.294636 -4.279897e-07 0.000000e+00 1.020793e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 84 + NE_Lyso_8 OD2_Lyso_10 1 0.000000e+00 4.279897e-07 ; 0.294636 -4.279897e-07 0.000000e+00 1.020793e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 85 + NE_Lyso_8 O_Lyso_10 1 0.000000e+00 4.011499e-07 ; 0.293050 -4.011499e-07 0.000000e+00 5.624167e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 87 + NE_Lyso_8 CA_Lyso_11 1 0.000000e+00 7.752835e-06 ; 0.375078 -7.752835e-06 0.000000e+00 1.680107e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 89 + NE_Lyso_8 CG_Lyso_11 1 0.000000e+00 3.826522e-06 ; 0.353645 -3.826522e-06 0.000000e+00 1.883260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 91 + NE_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.535972e-06 ; 0.327742 -1.535972e-06 0.000000e+00 1.625730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 92 + NE_Lyso_8 OE1_Lyso_11 1 0.000000e+00 3.904984e-07 ; 0.292394 -3.904984e-07 0.000000e+00 1.490082e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 93 + NE_Lyso_8 OE2_Lyso_11 1 0.000000e+00 3.904984e-07 ; 0.292394 -3.904984e-07 0.000000e+00 1.490082e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 66 94 NE_Lyso_8 CA_Lyso_12 1 3.139867e-03 1.262523e-05 ; 0.398769 1.952196e-01 6.167002e-02 6.698350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 98 NE_Lyso_8 C_Lyso_12 1 1.697570e-03 3.537609e-06 ; 0.357394 2.036504e-01 7.253216e-02 6.674250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 99 NE_Lyso_8 O_Lyso_12 1 1.129921e-03 1.996990e-06 ; 0.347713 1.598307e-01 3.121259e-02 1.001275e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 100 @@ -12489,27 +12808,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_8 CG_Lyso_13 1 4.825233e-03 1.981655e-05 ; 0.400177 2.937301e-01 4.105097e-01 4.381100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 66 104 NE_Lyso_8 CD1_Lyso_13 1 1.343276e-03 2.229970e-06 ; 0.344103 2.022886e-01 7.065616e-02 5.832750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 105 NE_Lyso_8 CD2_Lyso_13 1 1.343276e-03 2.229970e-06 ; 0.344103 2.022886e-01 7.065616e-02 5.832750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 106 - NE_Lyso_8 O_Lyso_13 1 0.000000e+00 7.716784e-07 ; 0.309471 -7.716784e-07 2.700500e-05 2.150000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 66 108 NE_Lyso_8 CG1_Lyso_29 1 2.791361e-03 1.113662e-05 ; 0.398250 1.749115e-01 4.172154e-02 2.500500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 240 NE_Lyso_8 CD_Lyso_29 1 1.826298e-03 4.362813e-06 ; 0.365622 1.911245e-01 5.699700e-02 2.499500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 66 242 - NE_Lyso_8 CB_Lyso_60 1 0.000000e+00 6.354711e-06 ; 0.368914 -6.354711e-06 1.225250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 464 NE_Lyso_8 CG_Lyso_60 1 4.284566e-03 2.607000e-05 ; 0.427273 1.760405e-01 4.263786e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 465 NE_Lyso_8 CD_Lyso_60 1 2.500022e-03 6.271711e-06 ; 0.368616 2.491390e-01 1.740514e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 466 NE_Lyso_8 CE_Lyso_60 1 1.800161e-03 3.576207e-06 ; 0.354556 2.265375e-01 1.126670e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 467 NE_Lyso_8 NZ_Lyso_60 1 1.328689e-03 2.460980e-06 ; 0.350440 1.793407e-01 4.543331e-02 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 66 468 - NE_Lyso_8 CG_Lyso_64 1 0.000000e+00 6.404174e-06 ; 0.369152 -6.404174e-06 1.122000e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 66 496 - NE_Lyso_8 CD_Lyso_64 1 0.000000e+00 1.751867e-06 ; 0.331354 -1.751867e-06 5.005650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 497 - NE_Lyso_8 CD1_Lyso_67 1 0.000000e+00 1.749281e-06 ; 0.331313 -1.749281e-06 5.062125e-04 2.496000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 523 - NE_Lyso_8 CD2_Lyso_67 1 0.000000e+00 1.749281e-06 ; 0.331313 -1.749281e-06 5.062125e-04 2.496000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 66 524 CZ_Lyso_8 C_Lyso_8 1 1.846021e-03 4.912588e-06 ; 0.372259 1.734215e-01 2.223094e-01 7.900950e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 70 CZ_Lyso_8 O_Lyso_8 1 9.521135e-04 1.352555e-06 ; 0.335283 1.675570e-01 1.229542e-01 4.891862e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 71 CZ_Lyso_8 N_Lyso_9 1 1.536407e-03 3.593282e-06 ; 0.364332 1.642334e-01 1.065900e-01 4.520875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 67 72 CZ_Lyso_8 CA_Lyso_9 1 2.449074e-03 9.330976e-06 ; 0.395204 1.607004e-01 1.587322e-01 7.206037e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 73 CZ_Lyso_8 CB_Lyso_9 1 4.436643e-03 2.918257e-05 ; 0.432857 1.686263e-01 1.308391e-01 5.099550e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 74 CZ_Lyso_8 CG1_Lyso_9 1 8.517608e-04 1.120972e-06 ; 0.331039 1.618008e-01 1.794409e-01 7.975477e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 75 - CZ_Lyso_8 CG2_Lyso_9 1 0.000000e+00 5.790158e-06 ; 0.366064 -5.790158e-06 6.262675e-04 2.731927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 76 + CZ_Lyso_8 CG2_Lyso_9 1 0.000000e+00 5.188253e-06 ; 0.362731 -5.188253e-06 6.262675e-04 2.731927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 76 CZ_Lyso_8 CD_Lyso_9 1 1.753277e-03 4.242613e-06 ; 0.366407 1.811372e-01 1.479680e-01 4.533247e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 77 - CZ_Lyso_8 C_Lyso_9 1 0.000000e+00 3.103458e-06 ; 0.347526 -3.103458e-06 1.029565e-03 3.670427e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 78 + CZ_Lyso_8 C_Lyso_9 1 0.000000e+00 2.969956e-06 ; 0.346255 -2.969956e-06 1.029565e-03 3.670427e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 78 + CZ_Lyso_8 O_Lyso_9 1 0.000000e+00 5.911280e-07 ; 0.302673 -5.911280e-07 0.000000e+00 1.290050e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 79 + CZ_Lyso_8 CA_Lyso_10 1 0.000000e+00 6.359821e-06 ; 0.368938 -6.359821e-06 0.000000e+00 1.433150e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 81 + CZ_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.290763e-06 ; 0.357035 -4.290763e-06 0.000000e+00 1.317136e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 82 + CZ_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.538624e-06 ; 0.327789 -1.538624e-06 0.000000e+00 1.276989e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 83 + CZ_Lyso_8 OD1_Lyso_10 1 0.000000e+00 6.262450e-07 ; 0.304132 -6.262450e-07 0.000000e+00 1.123057e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 84 + CZ_Lyso_8 OD2_Lyso_10 1 0.000000e+00 6.262450e-07 ; 0.304132 -6.262450e-07 0.000000e+00 1.123057e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 85 + CZ_Lyso_8 O_Lyso_10 1 0.000000e+00 9.609193e-07 ; 0.315179 -9.609193e-07 0.000000e+00 4.158837e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 87 + CZ_Lyso_8 CA_Lyso_11 1 0.000000e+00 1.433900e-05 ; 0.394799 -1.433900e-05 0.000000e+00 2.746855e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 89 + CZ_Lyso_8 CB_Lyso_11 1 0.000000e+00 6.911111e-06 ; 0.371503 -6.911111e-06 0.000000e+00 2.615380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 90 + CZ_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.518046e-06 ; 0.374118 -7.518046e-06 0.000000e+00 4.895550e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 91 + CZ_Lyso_8 CD_Lyso_11 1 0.000000e+00 2.984217e-06 ; 0.346393 -2.984217e-06 0.000000e+00 3.804605e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 92 + CZ_Lyso_8 OE1_Lyso_11 1 0.000000e+00 7.446649e-07 ; 0.308553 -7.446649e-07 0.000000e+00 3.006745e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 93 + CZ_Lyso_8 OE2_Lyso_11 1 0.000000e+00 7.446649e-07 ; 0.308553 -7.446649e-07 0.000000e+00 3.006745e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 94 CZ_Lyso_8 CA_Lyso_12 1 1.816475e-03 4.492610e-06 ; 0.367743 1.836116e-01 8.013614e-02 2.340945e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 98 CZ_Lyso_8 C_Lyso_12 1 1.515990e-03 2.747876e-06 ; 0.349181 2.090911e-01 8.053744e-02 1.209625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 99 CZ_Lyso_8 O_Lyso_12 1 1.295475e-03 2.488049e-06 ; 0.352564 1.686318e-01 3.697267e-02 2.458050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 100 @@ -12519,9 +12845,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_8 CG_Lyso_13 1 6.290144e-03 3.515771e-05 ; 0.421269 2.813459e-01 3.234667e-01 1.360560e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 104 CZ_Lyso_8 CD1_Lyso_13 1 1.071922e-03 1.721071e-06 ; 0.342194 1.669042e-01 4.224732e-02 1.702102e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 105 CZ_Lyso_8 CD2_Lyso_13 1 1.071922e-03 1.721071e-06 ; 0.342194 1.669042e-01 4.224732e-02 1.702102e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 106 - CZ_Lyso_8 C_Lyso_13 1 0.000000e+00 3.641975e-06 ; 0.352191 -3.641975e-06 1.041675e-04 5.553500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 107 - CZ_Lyso_8 O_Lyso_13 1 0.000000e+00 1.047783e-06 ; 0.317460 -1.047783e-06 2.510875e-04 1.222450e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 67 108 - CZ_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.513376e-05 ; 0.396578 -1.513376e-05 5.074625e-04 5.002750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 239 CZ_Lyso_8 CG1_Lyso_29 1 2.522235e-03 1.372086e-05 ; 0.419372 1.159124e-01 1.340621e-02 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 240 CZ_Lyso_8 CD_Lyso_29 1 1.331118e-03 3.222898e-06 ; 0.366442 1.374443e-01 2.028838e-02 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 67 242 CZ_Lyso_8 CB_Lyso_60 1 3.470240e-03 2.936185e-05 ; 0.451409 1.025358e-01 1.036378e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 464 @@ -12529,13 +12852,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_8 CD_Lyso_60 1 2.293228e-03 4.558964e-06 ; 0.354598 2.883820e-01 3.703649e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 466 CZ_Lyso_8 CE_Lyso_60 1 1.813056e-03 2.990313e-06 ; 0.343730 2.748184e-01 2.852852e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 467 CZ_Lyso_8 NZ_Lyso_60 1 2.349257e-03 5.758066e-06 ; 0.367190 2.396208e-01 1.449218e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 67 468 - CZ_Lyso_8 CA_Lyso_64 1 0.000000e+00 2.111089e-05 ; 0.407733 -2.111089e-05 2.536250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 67 494 CZ_Lyso_8 CG_Lyso_64 1 2.290814e-03 1.037879e-05 ; 0.406780 1.264075e-01 1.640642e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 67 496 CZ_Lyso_8 CD_Lyso_64 1 1.916965e-03 7.334615e-06 ; 0.395482 1.252539e-01 1.604622e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 497 CZ_Lyso_8 OE1_Lyso_64 1 3.605968e-04 3.018722e-07 ; 0.306997 1.076864e-01 1.144357e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 498 CZ_Lyso_8 OE2_Lyso_64 1 3.605968e-04 3.018722e-07 ; 0.306997 1.076864e-01 1.144357e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 67 499 - CZ_Lyso_8 CG_Lyso_67 1 0.000000e+00 3.710130e-06 ; 0.352735 -3.710130e-06 8.774250e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 522 - CZ_Lyso_8 CZ_Lyso_67 1 0.000000e+00 3.336864e-06 ; 0.349632 -3.336864e-06 2.245700e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 67 527 CZ_Lyso_8 NZ_Lyso_162 1 3.965457e-03 2.473561e-05 ; 0.429047 1.589293e-01 2.347082e-03 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 67 1281 NH1_Lyso_8 C_Lyso_8 1 1.082362e-03 1.743406e-06 ; 0.342377 1.679910e-01 1.557737e-01 6.146072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 70 NH1_Lyso_8 O_Lyso_8 1 2.179019e-04 6.398235e-08 ; 0.257810 1.855248e-01 1.224815e-01 3.448615e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 71 @@ -12544,9 +12864,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CB_Lyso_9 1 3.130448e-03 1.664082e-05 ; 0.417761 1.472239e-01 1.061889e-01 6.247882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 74 NH1_Lyso_8 CG1_Lyso_9 1 6.789196e-04 6.273838e-07 ; 0.312094 1.836722e-01 1.730522e-01 5.049332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 75 NH1_Lyso_8 CD_Lyso_9 1 8.979501e-04 1.072107e-06 ; 0.325710 1.880211e-01 1.608463e-01 4.316427e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 77 - NH1_Lyso_8 C_Lyso_9 1 0.000000e+00 1.576992e-06 ; 0.328463 -1.576992e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 78 - NH1_Lyso_8 O_Lyso_9 1 0.000000e+00 8.251579e-07 ; 0.311204 -8.251579e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 79 - NH1_Lyso_8 C_Lyso_11 1 0.000000e+00 2.781976e-06 ; 0.344373 -2.781976e-06 5.737500e-06 3.913050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 95 + NH1_Lyso_8 C_Lyso_9 1 0.000000e+00 1.561451e-06 ; 0.328192 -1.561451e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 78 + NH1_Lyso_8 O_Lyso_9 1 0.000000e+00 7.399719e-07 ; 0.308391 -7.399719e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 79 + NH1_Lyso_8 CA_Lyso_10 1 0.000000e+00 4.912225e-06 ; 0.361083 -4.912225e-06 0.000000e+00 1.262646e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 81 + NH1_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.047639e-06 ; 0.355304 -4.047639e-06 0.000000e+00 8.011640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 82 + NH1_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.221705e-06 ; 0.321549 -1.221705e-06 0.000000e+00 8.778885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 83 + NH1_Lyso_8 OD1_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 84 + NH1_Lyso_8 OD2_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 85 + NH1_Lyso_8 O_Lyso_10 1 0.000000e+00 5.181100e-07 ; 0.299366 -5.181100e-07 0.000000e+00 2.424477e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 87 + NH1_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.384450e-06 ; 0.377534 -8.384450e-06 0.000000e+00 2.899047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 89 + NH1_Lyso_8 CB_Lyso_11 1 0.000000e+00 3.899311e-06 ; 0.354200 -3.899311e-06 0.000000e+00 2.143735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 90 + NH1_Lyso_8 CG_Lyso_11 1 0.000000e+00 2.916372e-06 ; 0.345730 -2.916372e-06 0.000000e+00 9.157593e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 91 + NH1_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.655558e-06 ; 0.329796 -1.655558e-06 0.000000e+00 8.617062e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 92 + NH1_Lyso_8 OE1_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 93 + NH1_Lyso_8 OE2_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 94 NH1_Lyso_8 N_Lyso_12 1 1.772137e-03 4.043601e-06 ; 0.362837 1.941630e-01 6.042882e-02 6.156275e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 97 NH1_Lyso_8 CA_Lyso_12 1 5.375242e-04 3.639901e-07 ; 0.296334 1.984479e-01 8.184218e-02 1.797022e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 98 NH1_Lyso_8 C_Lyso_12 1 6.106695e-04 4.451256e-07 ; 0.299994 2.094449e-01 8.108771e-02 4.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 99 @@ -12557,12 +12888,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CG_Lyso_13 1 4.678485e-03 2.338007e-05 ; 0.413482 2.340479e-01 2.152063e-01 2.381897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 104 NH1_Lyso_8 CD1_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 105 NH1_Lyso_8 CD2_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 106 - NH1_Lyso_8 C_Lyso_13 1 0.000000e+00 2.611211e-06 ; 0.342560 -2.611211e-06 1.203500e-05 1.924725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 107 - NH1_Lyso_8 O_Lyso_13 1 0.000000e+00 5.240115e-07 ; 0.299648 -5.240115e-07 7.901375e-04 3.023575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 68 108 - NH1_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 124 - NH1_Lyso_8 CD2_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 125 + NH1_Lyso_8 NH1_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 116 + NH1_Lyso_8 NH2_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 68 117 NH1_Lyso_8 CD_Lyso_29 1 1.073284e-03 2.471001e-06 ; 0.363379 1.165458e-01 1.357062e-02 7.432000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 68 242 - NH1_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.802903e-06 ; 0.375279 -7.802903e-06 1.183427e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 68 463 NH1_Lyso_8 CB_Lyso_60 1 2.531711e-03 1.168682e-05 ; 0.408050 1.371108e-01 2.015862e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 464 NH1_Lyso_8 CG_Lyso_60 1 2.909318e-03 8.195698e-06 ; 0.375808 2.581882e-01 2.071577e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 465 NH1_Lyso_8 CD_Lyso_60 1 1.456758e-03 1.811976e-06 ; 0.327940 2.927942e-01 4.031836e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 466 @@ -12573,9 +12901,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_8 CD_Lyso_64 1 5.001081e-04 4.388111e-07 ; 0.309411 1.424919e-01 2.235787e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 497 NH1_Lyso_8 OE1_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 498 NH1_Lyso_8 OE2_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 68 499 - NH1_Lyso_8 CB_Lyso_67 1 0.000000e+00 4.485125e-06 ; 0.358356 -4.485125e-06 3.414225e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 68 521 - NH1_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.859143e-06 ; 0.332999 -1.859143e-06 3.143050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 522 - NH1_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.656528e-06 ; 0.329812 -1.656528e-06 7.569750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 68 527 NH1_Lyso_8 CE_Lyso_162 1 1.213040e-02 7.890947e-05 ; 0.432058 4.661883e-01 9.396777e-03 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 68 1280 NH1_Lyso_8 NZ_Lyso_162 1 4.766526e-03 8.126693e-06 ; 0.345636 6.989243e-01 2.687264e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 68 1281 NH2_Lyso_8 C_Lyso_8 1 1.082362e-03 1.743406e-06 ; 0.342377 1.679910e-01 1.557737e-01 6.146072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 70 @@ -12585,9 +12910,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CB_Lyso_9 1 3.130448e-03 1.664082e-05 ; 0.417761 1.472239e-01 1.061889e-01 6.247882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 74 NH2_Lyso_8 CG1_Lyso_9 1 6.789196e-04 6.273838e-07 ; 0.312094 1.836722e-01 1.730522e-01 5.049332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 75 NH2_Lyso_8 CD_Lyso_9 1 8.979501e-04 1.072107e-06 ; 0.325710 1.880211e-01 1.608463e-01 4.316427e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 77 - NH2_Lyso_8 C_Lyso_9 1 0.000000e+00 1.576992e-06 ; 0.328463 -1.576992e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 78 - NH2_Lyso_8 O_Lyso_9 1 0.000000e+00 8.251579e-07 ; 0.311204 -8.251579e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 79 - NH2_Lyso_8 C_Lyso_11 1 0.000000e+00 2.781976e-06 ; 0.344373 -2.781976e-06 5.737500e-06 3.913050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 95 + NH2_Lyso_8 C_Lyso_9 1 0.000000e+00 1.561451e-06 ; 0.328192 -1.561451e-06 1.346942e-03 1.815730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 78 + NH2_Lyso_8 O_Lyso_9 1 0.000000e+00 7.399719e-07 ; 0.308391 -7.399719e-07 4.511325e-04 6.804917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 79 + NH2_Lyso_8 CA_Lyso_10 1 0.000000e+00 4.912225e-06 ; 0.361083 -4.912225e-06 0.000000e+00 1.262646e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 81 + NH2_Lyso_8 CB_Lyso_10 1 0.000000e+00 4.047639e-06 ; 0.355304 -4.047639e-06 0.000000e+00 8.011640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 82 + NH2_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.221705e-06 ; 0.321549 -1.221705e-06 0.000000e+00 8.778885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 83 + NH2_Lyso_8 OD1_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 84 + NH2_Lyso_8 OD2_Lyso_10 1 0.000000e+00 7.602909e-07 ; 0.309088 -7.602909e-07 0.000000e+00 7.486910e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 85 + NH2_Lyso_8 O_Lyso_10 1 0.000000e+00 5.181100e-07 ; 0.299366 -5.181100e-07 0.000000e+00 2.424477e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 87 + NH2_Lyso_8 CA_Lyso_11 1 0.000000e+00 8.384450e-06 ; 0.377534 -8.384450e-06 0.000000e+00 2.899047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 89 + NH2_Lyso_8 CB_Lyso_11 1 0.000000e+00 3.899311e-06 ; 0.354200 -3.899311e-06 0.000000e+00 2.143735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 90 + NH2_Lyso_8 CG_Lyso_11 1 0.000000e+00 2.916372e-06 ; 0.345730 -2.916372e-06 0.000000e+00 9.157593e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 91 + NH2_Lyso_8 CD_Lyso_11 1 0.000000e+00 1.655558e-06 ; 0.329796 -1.655558e-06 0.000000e+00 8.617062e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 92 + NH2_Lyso_8 OE1_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 93 + NH2_Lyso_8 OE2_Lyso_11 1 0.000000e+00 4.234731e-07 ; 0.294376 -4.234731e-07 0.000000e+00 2.596415e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 94 NH2_Lyso_8 N_Lyso_12 1 1.772137e-03 4.043601e-06 ; 0.362837 1.941630e-01 6.042882e-02 6.156275e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 97 NH2_Lyso_8 CA_Lyso_12 1 5.375242e-04 3.639901e-07 ; 0.296334 1.984479e-01 8.184218e-02 1.797022e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 98 NH2_Lyso_8 C_Lyso_12 1 6.106695e-04 4.451256e-07 ; 0.299994 2.094449e-01 8.108771e-02 4.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 99 @@ -12598,12 +12934,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CG_Lyso_13 1 4.678485e-03 2.338007e-05 ; 0.413482 2.340479e-01 2.152063e-01 2.381897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 104 NH2_Lyso_8 CD1_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 105 NH2_Lyso_8 CD2_Lyso_13 1 1.563756e-03 2.175936e-06 ; 0.334128 2.809517e-01 3.210223e-01 1.421395e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 106 - NH2_Lyso_8 C_Lyso_13 1 0.000000e+00 2.611211e-06 ; 0.342560 -2.611211e-06 1.203500e-05 1.924725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 107 - NH2_Lyso_8 O_Lyso_13 1 0.000000e+00 5.240115e-07 ; 0.299648 -5.240115e-07 7.901375e-04 3.023575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 69 108 - NH2_Lyso_8 CD1_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 124 - NH2_Lyso_8 CD2_Lyso_15 1 0.000000e+00 3.977229e-06 ; 0.354785 -3.977229e-06 7.586250e-05 1.212868e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 125 + NH2_Lyso_8 NH1_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 116 + NH2_Lyso_8 NH2_Lyso_14 1 0.000000e+00 8.843104e-07 ; 0.313004 -8.843104e-07 0.000000e+00 1.541340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 69 117 NH2_Lyso_8 CD_Lyso_29 1 1.073284e-03 2.471001e-06 ; 0.363379 1.165458e-01 1.357062e-02 7.432000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 69 242 - NH2_Lyso_8 CA_Lyso_60 1 0.000000e+00 7.802903e-06 ; 0.375279 -7.802903e-06 1.183427e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 69 463 NH2_Lyso_8 CB_Lyso_60 1 2.531711e-03 1.168682e-05 ; 0.408050 1.371108e-01 2.015862e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 464 NH2_Lyso_8 CG_Lyso_60 1 2.909318e-03 8.195698e-06 ; 0.375808 2.581882e-01 2.071577e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 465 NH2_Lyso_8 CD_Lyso_60 1 1.456758e-03 1.811976e-06 ; 0.327940 2.927942e-01 4.031836e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 466 @@ -12614,9 +12947,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_8 CD_Lyso_64 1 5.001081e-04 4.388111e-07 ; 0.309411 1.424919e-01 2.235787e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 497 NH2_Lyso_8 OE1_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 498 NH2_Lyso_8 OE2_Lyso_64 1 9.695994e-05 1.923829e-08 ; 0.241507 1.221682e-01 1.512119e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 69 499 - NH2_Lyso_8 CB_Lyso_67 1 0.000000e+00 4.485125e-06 ; 0.358356 -4.485125e-06 3.414225e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 69 521 - NH2_Lyso_8 CG_Lyso_67 1 0.000000e+00 1.859143e-06 ; 0.332999 -1.859143e-06 3.143050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 522 - NH2_Lyso_8 CZ_Lyso_67 1 0.000000e+00 1.656528e-06 ; 0.329812 -1.656528e-06 7.569750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 69 527 NH2_Lyso_8 CE_Lyso_162 1 1.213040e-02 7.890947e-05 ; 0.432058 4.661883e-01 9.396777e-03 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 69 1280 NH2_Lyso_8 NZ_Lyso_162 1 4.766526e-03 8.126693e-06 ; 0.345636 6.989243e-01 2.687264e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 69 1281 C_Lyso_8 CG1_Lyso_9 1 0.000000e+00 1.535616e-05 ; 0.397061 -1.535616e-05 1.000000e+00 9.995631e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 75 @@ -12626,10 +12956,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_8 N_Lyso_10 1 0.000000e+00 1.266553e-06 ; 0.322517 -1.266553e-06 9.999817e-01 9.845122e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 80 C_Lyso_8 CA_Lyso_10 1 0.000000e+00 6.620055e-06 ; 0.370173 -6.620055e-06 1.000000e+00 8.894158e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 81 C_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.369022e-05 ; 0.411668 -2.369022e-05 8.917944e-02 1.421120e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 82 + C_Lyso_8 CG_Lyso_10 1 0.000000e+00 1.752674e-06 ; 0.331366 -1.752674e-06 0.000000e+00 6.956059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 83 + C_Lyso_8 OD1_Lyso_10 1 0.000000e+00 4.628875e-07 ; 0.296567 -4.628875e-07 0.000000e+00 3.910012e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 70 84 + C_Lyso_8 OD2_Lyso_10 1 0.000000e+00 4.628875e-07 ; 0.296567 -4.628875e-07 0.000000e+00 3.910012e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 70 85 C_Lyso_8 C_Lyso_10 1 3.204281e-03 1.769296e-05 ; 0.420415 1.450777e-01 5.310508e-01 3.256308e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 86 + C_Lyso_8 O_Lyso_10 1 0.000000e+00 5.284108e-07 ; 0.299857 -5.284108e-07 0.000000e+00 3.142229e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 87 C_Lyso_8 N_Lyso_11 1 3.305906e-03 9.692757e-06 ; 0.378320 2.818862e-01 8.960810e-01 3.950320e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 88 C_Lyso_8 CA_Lyso_11 1 1.057363e-02 9.984575e-05 ; 0.459746 2.799358e-01 9.719935e-01 4.448847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 89 C_Lyso_8 CB_Lyso_11 1 4.947339e-03 4.532902e-05 ; 0.457440 1.349917e-01 4.607946e-02 3.430722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 90 + C_Lyso_8 CG_Lyso_11 1 0.000000e+00 7.290639e-06 ; 0.373162 -7.290639e-06 0.000000e+00 3.870690e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 70 91 C_Lyso_8 C_Lyso_11 1 6.722850e-03 3.619700e-05 ; 0.418652 3.121579e-01 5.852266e-01 1.687925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 70 95 C_Lyso_8 O_Lyso_11 1 5.624041e-04 4.678300e-07 ; 0.306671 1.690242e-01 3.725289e-02 2.818025e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 96 C_Lyso_8 N_Lyso_12 1 1.930214e-03 2.754860e-06 ; 0.335544 3.381049e-01 9.641903e-01 1.260625e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 97 @@ -12638,28 +12973,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_8 O_Lyso_12 1 2.600561e-03 6.784446e-06 ; 0.371029 2.492067e-01 1.742783e-01 3.136500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 70 100 C_Lyso_8 N_Lyso_13 1 2.473632e-03 1.189437e-05 ; 0.410835 1.286083e-01 1.711611e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 70 101 C_Lyso_8 CA_Lyso_13 1 4.523202e-03 6.425890e-05 ; 0.492132 7.959736e-02 6.665342e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 102 - C_Lyso_8 CG_Lyso_13 1 0.000000e+00 1.361612e-05 ; 0.393101 -1.361612e-05 1.085907e-03 1.451875e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 104 - C_Lyso_8 CB_Lyso_29 1 0.000000e+00 1.430528e-05 ; 0.394722 -1.430528e-05 7.687125e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 70 239 C_Lyso_8 CG2_Lyso_29 1 4.241660e-03 2.537546e-05 ; 0.426069 1.772547e-01 4.364577e-02 2.490750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 70 241 C_Lyso_8 CD_Lyso_29 1 6.113349e-03 4.437692e-05 ; 0.440027 2.105432e-01 8.281956e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 70 242 O_Lyso_8 O_Lyso_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 71 O_Lyso_8 CB_Lyso_9 1 0.000000e+00 2.260466e-05 ; 0.410062 -2.260466e-05 9.999792e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 74 O_Lyso_8 CG1_Lyso_9 1 0.000000e+00 3.074618e-05 ; 0.420710 -3.074618e-05 7.537620e-01 5.105989e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 75 - O_Lyso_8 CG2_Lyso_9 1 0.000000e+00 4.542008e-06 ; 0.358732 -4.542008e-06 3.154050e-04 2.610238e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 76 + O_Lyso_8 CG2_Lyso_9 1 0.000000e+00 4.192784e-06 ; 0.356349 -4.192784e-06 3.154050e-04 2.610238e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 76 O_Lyso_8 CD_Lyso_9 1 0.000000e+00 9.735139e-06 ; 0.382263 -9.735139e-06 1.200540e-01 1.318470e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 77 O_Lyso_8 C_Lyso_9 1 0.000000e+00 7.003501e-07 ; 0.306980 -7.003501e-07 1.000000e+00 9.957118e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 78 O_Lyso_8 O_Lyso_9 1 0.000000e+00 2.106509e-06 ; 0.336483 -2.106509e-06 1.000000e+00 9.526542e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 79 O_Lyso_8 N_Lyso_10 1 0.000000e+00 4.006259e-06 ; 0.355000 -4.006259e-06 9.513974e-01 8.050176e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 80 O_Lyso_8 CA_Lyso_10 1 0.000000e+00 8.302629e-06 ; 0.377226 -8.302629e-06 8.138642e-01 6.264459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 81 - O_Lyso_8 OD1_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 84 - O_Lyso_8 OD2_Lyso_10 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 85 + O_Lyso_8 CB_Lyso_10 1 0.000000e+00 2.218862e-06 ; 0.337944 -2.218862e-06 0.000000e+00 1.717079e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 82 + O_Lyso_8 CG_Lyso_10 1 0.000000e+00 9.009536e-07 ; 0.313491 -9.009536e-07 0.000000e+00 1.624747e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 83 + O_Lyso_8 OD1_Lyso_10 1 0.000000e+00 8.792895e-06 ; 0.379034 -8.792895e-06 0.000000e+00 2.989847e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 84 + O_Lyso_8 OD2_Lyso_10 1 0.000000e+00 8.792895e-06 ; 0.379034 -8.792895e-06 0.000000e+00 2.989847e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 85 O_Lyso_8 C_Lyso_10 1 1.382781e-03 3.552096e-06 ; 0.370074 1.345743e-01 2.662214e-01 1.998065e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 86 O_Lyso_8 O_Lyso_10 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.252539e-02 7.153966e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 87 O_Lyso_8 N_Lyso_11 1 1.193647e-03 1.411502e-06 ; 0.325188 2.523540e-01 5.848221e-01 4.551020e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 88 O_Lyso_8 CA_Lyso_11 1 4.331524e-03 1.877874e-05 ; 0.403804 2.497785e-01 8.103783e-01 6.626675e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 89 O_Lyso_8 CB_Lyso_11 1 1.533548e-03 7.125340e-06 ; 0.408493 8.251424e-02 2.709838e-02 5.538270e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 90 - O_Lyso_8 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 93 - O_Lyso_8 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 71 94 + O_Lyso_8 CG_Lyso_11 1 0.000000e+00 4.098387e-06 ; 0.355673 -4.098387e-06 0.000000e+00 6.102272e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 71 91 + O_Lyso_8 CD_Lyso_11 1 0.000000e+00 8.666518e-07 ; 0.312479 -8.666518e-07 0.000000e+00 1.972737e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 92 + O_Lyso_8 OE1_Lyso_11 1 0.000000e+00 2.849966e-06 ; 0.345067 -2.849966e-06 0.000000e+00 4.485302e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 93 + O_Lyso_8 OE2_Lyso_11 1 0.000000e+00 2.849966e-06 ; 0.345067 -2.849966e-06 0.000000e+00 4.485302e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 71 94 O_Lyso_8 C_Lyso_11 1 2.318607e-03 4.077347e-06 ; 0.347423 3.296223e-01 8.189814e-01 6.543975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 71 95 O_Lyso_8 O_Lyso_11 1 5.807977e-04 3.735567e-07 ; 0.293802 2.257528e-01 3.221059e-01 4.182045e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 96 O_Lyso_8 N_Lyso_12 1 4.585361e-04 1.554705e-07 ; 0.264066 3.380953e-01 9.640121e-01 2.710375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 97 @@ -12668,7 +13005,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_8 O_Lyso_12 1 2.354859e-03 4.311122e-06 ; 0.349761 3.215731e-01 7.014660e-01 2.247950e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 71 100 O_Lyso_8 N_Lyso_13 1 1.710467e-03 3.781388e-06 ; 0.360930 1.934276e-01 5.957968e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 71 101 O_Lyso_8 CA_Lyso_13 1 2.509760e-03 1.804909e-05 ; 0.439343 8.724671e-02 7.722320e-03 1.067750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 102 - O_Lyso_8 CG_Lyso_13 1 0.000000e+00 5.690415e-06 ; 0.365535 -5.690415e-06 1.280075e-04 3.343500e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 104 O_Lyso_8 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 108 O_Lyso_8 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 119 O_Lyso_8 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 127 @@ -12689,7 +13025,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_8 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 224 O_Lyso_8 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 232 O_Lyso_8 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 236 - O_Lyso_8 CB_Lyso_29 1 0.000000e+00 6.688830e-06 ; 0.370492 -6.688830e-06 2.656000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 71 239 O_Lyso_8 CG2_Lyso_29 1 1.596015e-03 5.778444e-06 ; 0.391858 1.102055e-01 1.201195e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 71 241 O_Lyso_8 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 244 O_Lyso_8 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 71 248 @@ -12870,54 +13205,78 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_9 CD_Lyso_9 1 0.000000e+00 6.429326e-06 ; 0.369273 -6.429326e-06 9.997705e-01 9.440284e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 72 77 N_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.033560e-06 ; 0.355201 -4.033560e-06 1.000000e+00 9.999515e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 72 81 N_Lyso_9 CB_Lyso_10 1 0.000000e+00 6.029235e-06 ; 0.367301 -6.029235e-06 3.333685e-01 1.222252e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 72 82 + N_Lyso_9 CG_Lyso_10 1 0.000000e+00 7.282371e-07 ; 0.307980 -7.282371e-07 0.000000e+00 2.142329e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 72 83 + N_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.953499e-07 ; 0.275995 -1.953499e-07 0.000000e+00 1.200735e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 72 84 + N_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.953499e-07 ; 0.275995 -1.953499e-07 0.000000e+00 1.200735e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 72 85 N_Lyso_9 C_Lyso_10 1 1.447542e-03 7.440548e-06 ; 0.415428 7.040404e-02 1.026630e-01 2.648801e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 72 86 + N_Lyso_9 O_Lyso_10 1 0.000000e+00 1.976640e-07 ; 0.276266 -1.976640e-07 0.000000e+00 1.302948e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 72 87 N_Lyso_9 N_Lyso_11 1 3.312609e-03 1.221303e-05 ; 0.393045 2.246245e-01 1.261710e-01 1.674090e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 72 88 N_Lyso_9 CA_Lyso_11 1 6.058806e-03 6.986840e-05 ; 0.475316 1.313510e-01 1.804371e-02 6.862100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 72 89 N_Lyso_9 N_Lyso_12 1 2.680061e-03 9.650059e-06 ; 0.391499 1.860799e-01 5.172419e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 72 97 N_Lyso_9 CA_Lyso_12 1 7.418214e-03 5.286872e-05 ; 0.438682 2.602195e-01 2.154155e-01 4.623000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 72 98 CA_Lyso_9 CB_Lyso_10 1 0.000000e+00 4.100162e-05 ; 0.430923 -4.100162e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 82 CA_Lyso_9 CG_Lyso_10 1 0.000000e+00 2.098766e-05 ; 0.407534 -2.098766e-05 9.928674e-01 7.456249e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 83 - CA_Lyso_9 OD1_Lyso_10 1 0.000000e+00 4.524034e-06 ; 0.358614 -4.524034e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 84 - CA_Lyso_9 OD2_Lyso_10 1 0.000000e+00 4.524034e-06 ; 0.358614 -4.524034e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 85 + CA_Lyso_9 OD1_Lyso_10 1 0.000000e+00 3.295385e-06 ; 0.349268 -3.295385e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 84 + CA_Lyso_9 OD2_Lyso_10 1 0.000000e+00 3.295385e-06 ; 0.349268 -3.295385e-06 1.319200e-04 2.731935e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 85 CA_Lyso_9 C_Lyso_10 1 0.000000e+00 1.460118e-05 ; 0.395396 -1.460118e-05 9.999884e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 86 CA_Lyso_9 O_Lyso_10 1 0.000000e+00 5.595228e-05 ; 0.442233 -5.595228e-05 6.951345e-02 8.018243e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 73 87 CA_Lyso_9 N_Lyso_11 1 0.000000e+00 7.315678e-06 ; 0.373268 -7.315678e-06 9.992789e-01 4.159862e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 73 88 CA_Lyso_9 CA_Lyso_11 1 0.000000e+00 5.606584e-05 ; 0.442308 -5.606584e-05 9.973063e-01 4.195468e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 73 89 - CA_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.493878e-05 ; 0.413434 -2.493878e-05 1.032747e-03 1.082393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 90 + CA_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.331935e-05 ; 0.411127 -2.331935e-05 1.032747e-03 1.082393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 90 + CA_Lyso_9 CG_Lyso_11 1 0.000000e+00 2.505204e-05 ; 0.413590 -2.505204e-05 0.000000e+00 1.213091e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 91 + CA_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.970218e-06 ; 0.354733 -3.970218e-06 0.000000e+00 6.828297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 92 + CA_Lyso_9 OE1_Lyso_11 1 0.000000e+00 3.659419e-06 ; 0.352331 -3.659419e-06 0.000000e+00 2.569202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 93 + CA_Lyso_9 OE2_Lyso_11 1 0.000000e+00 3.659419e-06 ; 0.352331 -3.659419e-06 0.000000e+00 2.569202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 73 94 CA_Lyso_9 C_Lyso_11 1 4.824386e-03 6.837035e-05 ; 0.491931 8.510525e-02 8.552278e-02 1.662875e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 95 CA_Lyso_9 O_Lyso_11 1 0.000000e+00 7.586447e-06 ; 0.374401 -7.586447e-06 1.841740e-02 2.018143e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 73 96 CA_Lyso_9 N_Lyso_12 1 7.847874e-03 6.452403e-05 ; 0.449257 2.386286e-01 6.993642e-01 7.087460e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 73 97 CA_Lyso_9 CA_Lyso_12 1 1.424500e-02 2.304392e-04 ; 0.502901 2.201451e-01 8.413154e-01 1.216782e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 73 98 - CA_Lyso_9 C_Lyso_12 1 0.000000e+00 1.516214e-05 ; 0.396640 -1.516214e-05 5.002950e-04 2.599225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 73 99 + CA_Lyso_9 CG_Lyso_13 1 0.000000e+00 7.328230e-05 ; 0.452290 -7.328230e-05 0.000000e+00 3.115447e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 73 104 + CA_Lyso_9 CD1_Lyso_13 1 0.000000e+00 2.511686e-05 ; 0.413679 -2.511686e-05 0.000000e+00 2.107107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 73 105 + CA_Lyso_9 CD2_Lyso_13 1 0.000000e+00 2.511686e-05 ; 0.413679 -2.511686e-05 0.000000e+00 2.107107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 73 106 CA_Lyso_9 CD_Lyso_148 1 3.724392e-02 8.752841e-04 ; 0.535199 3.961884e-01 6.850595e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1166 CA_Lyso_9 NE_Lyso_148 1 2.089907e-02 2.408259e-04 ; 0.475258 4.534096e-01 8.869995e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1167 CA_Lyso_9 CZ_Lyso_148 1 5.895027e-02 7.873703e-04 ; 0.487097 1.103399e+00 1.668685e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1168 CA_Lyso_9 NH1_Lyso_148 1 1.684394e-02 1.328314e-04 ; 0.446145 5.339820e-01 1.276156e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1169 CA_Lyso_9 NH2_Lyso_148 1 1.684394e-02 1.328314e-04 ; 0.446145 5.339820e-01 1.276156e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 73 1170 - CA_Lyso_9 CA_Lyso_161 1 0.000000e+00 8.658583e-05 ; 0.458621 -8.658583e-05 1.304425e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 73 1264 - CA_Lyso_9 CB_Lyso_161 1 0.000000e+00 5.021254e-05 ; 0.438263 -5.021254e-05 2.280250e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1265 CA_Lyso_9 CD1_Lyso_161 1 6.245756e-02 6.777263e-04 ; 0.470520 1.438983e+00 7.592117e-01 5.459500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1267 CA_Lyso_9 CD2_Lyso_161 1 6.245756e-02 6.777263e-04 ; 0.470520 1.438983e+00 7.592117e-01 5.459500e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1268 CA_Lyso_9 CE1_Lyso_161 1 6.205863e-02 6.601426e-04 ; 0.468964 1.458500e+00 8.291457e-01 1.062250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1269 CA_Lyso_9 CE2_Lyso_161 1 6.205863e-02 6.601426e-04 ; 0.468964 1.458500e+00 8.291457e-01 1.062250e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1270 - CA_Lyso_9 CA_Lyso_162 1 0.000000e+00 9.463481e-05 ; 0.462031 -9.463481e-05 5.679500e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 73 1276 - CA_Lyso_9 CD_Lyso_162 1 0.000000e+00 4.504296e-05 ; 0.434312 -4.504296e-05 6.853250e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1279 - CA_Lyso_9 CE_Lyso_162 1 0.000000e+00 3.570696e-05 ; 0.425987 -3.570696e-05 5.000175e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 73 1280 - CA_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.692827e-05 ; 0.400299 -1.692827e-05 1.526275e-04 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 73 1281 - CA_Lyso_9 C_Lyso_162 1 0.000000e+00 1.658843e-05 ; 0.399623 -1.658843e-05 1.828050e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 73 1282 CB_Lyso_9 CA_Lyso_10 1 0.000000e+00 4.425841e-05 ; 0.433677 -4.425841e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 81 CB_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.567845e-05 ; 0.397749 -1.567845e-05 9.999253e-01 8.876229e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 82 CB_Lyso_9 CG_Lyso_10 1 4.562746e-03 4.152370e-05 ; 0.456925 1.253420e-01 9.576973e-01 8.585163e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 83 CB_Lyso_9 OD1_Lyso_10 1 2.738244e-03 1.149113e-05 ; 0.401620 1.631253e-01 7.580519e-01 3.284470e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 84 CB_Lyso_9 OD2_Lyso_10 1 2.738244e-03 1.149113e-05 ; 0.401620 1.631253e-01 7.580519e-01 3.284470e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 85 CB_Lyso_9 C_Lyso_10 1 0.000000e+00 7.285639e-05 ; 0.452070 -7.285639e-05 4.836762e-01 8.864438e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 86 - CB_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.852235e-05 ; 0.418086 -2.852235e-05 6.415050e-04 2.551426e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 98 + CB_Lyso_9 O_Lyso_10 1 0.000000e+00 4.642793e-06 ; 0.359389 -4.642793e-06 0.000000e+00 5.406762e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 87 + CB_Lyso_9 N_Lyso_11 1 0.000000e+00 6.917067e-06 ; 0.371530 -6.917067e-06 0.000000e+00 1.476363e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 88 + CB_Lyso_9 CA_Lyso_11 1 0.000000e+00 6.032726e-05 ; 0.445017 -6.032726e-05 0.000000e+00 2.569960e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 89 + CB_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.649807e-05 ; 0.415529 -2.649807e-05 0.000000e+00 1.239427e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 90 + CB_Lyso_9 CG_Lyso_11 1 0.000000e+00 3.044104e-05 ; 0.420360 -3.044104e-05 0.000000e+00 1.273405e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 91 + CB_Lyso_9 CD_Lyso_11 1 0.000000e+00 7.908812e-06 ; 0.375701 -7.908812e-06 0.000000e+00 3.031725e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 92 + CB_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.822673e-06 ; 0.344790 -2.822673e-06 0.000000e+00 1.342656e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 93 + CB_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.822673e-06 ; 0.344790 -2.822673e-06 0.000000e+00 1.342656e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 74 94 + CB_Lyso_9 C_Lyso_11 1 0.000000e+00 8.003301e-06 ; 0.376073 -8.003301e-06 0.000000e+00 3.520129e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 95 + CB_Lyso_9 O_Lyso_11 1 0.000000e+00 4.796471e-06 ; 0.360366 -4.796471e-06 0.000000e+00 3.839951e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 96 + CB_Lyso_9 N_Lyso_12 1 0.000000e+00 4.231918e-06 ; 0.356625 -4.231918e-06 0.000000e+00 1.337154e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 97 + CB_Lyso_9 CA_Lyso_12 1 0.000000e+00 2.458754e-05 ; 0.412946 -2.458754e-05 6.415050e-04 2.551426e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 98 + CB_Lyso_9 C_Lyso_12 1 0.000000e+00 1.388589e-05 ; 0.393744 -1.388589e-05 0.000000e+00 2.188742e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 99 + CB_Lyso_9 O_Lyso_12 1 0.000000e+00 4.268217e-06 ; 0.356879 -4.268217e-06 0.000000e+00 1.726275e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 74 100 + CB_Lyso_9 CA_Lyso_13 1 0.000000e+00 6.814724e-05 ; 0.449560 -6.814724e-05 0.000000e+00 1.866175e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 102 + CB_Lyso_9 CB_Lyso_13 1 0.000000e+00 3.396896e-05 ; 0.424219 -3.396896e-05 0.000000e+00 2.244535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 103 + CB_Lyso_9 CG_Lyso_13 1 0.000000e+00 2.865702e-05 ; 0.418250 -2.865702e-05 0.000000e+00 5.807745e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 74 104 + CB_Lyso_9 CD1_Lyso_13 1 0.000000e+00 2.717210e-05 ; 0.416400 -2.717210e-05 0.000000e+00 3.712730e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 74 105 + CB_Lyso_9 CD2_Lyso_13 1 0.000000e+00 2.717210e-05 ; 0.416400 -2.717210e-05 0.000000e+00 3.712730e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 74 106 + CB_Lyso_9 CD_Lyso_14 1 0.000000e+00 3.329934e-05 ; 0.423516 -3.329934e-05 0.000000e+00 1.955782e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 74 113 + CB_Lyso_9 CZ_Lyso_14 1 0.000000e+00 1.314200e-05 ; 0.391942 -1.314200e-05 0.000000e+00 1.507480e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 74 115 + CB_Lyso_9 NH1_Lyso_14 1 0.000000e+00 7.979634e-06 ; 0.375980 -7.979634e-06 0.000000e+00 2.043662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 116 + CB_Lyso_9 NH2_Lyso_14 1 0.000000e+00 7.979634e-06 ; 0.375980 -7.979634e-06 0.000000e+00 2.043662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 74 117 CB_Lyso_9 CD_Lyso_148 1 9.241078e-02 1.543825e-03 ; 0.505606 1.382889e+00 5.893550e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1166 CB_Lyso_9 NE_Lyso_148 1 4.538566e-02 3.822763e-04 ; 0.451069 1.347100e+00 5.014244e-01 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1167 CB_Lyso_9 CZ_Lyso_148 1 5.369758e-02 5.221728e-04 ; 0.462001 1.380496e+00 5.830225e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1168 CB_Lyso_9 NH1_Lyso_148 1 2.457636e-02 1.631973e-04 ; 0.433543 9.252567e-01 7.465966e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1169 CB_Lyso_9 NH2_Lyso_148 1 2.457636e-02 1.631973e-04 ; 0.433543 9.252567e-01 7.465966e-02 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1170 - CB_Lyso_9 O_Lyso_160 1 0.000000e+00 5.627304e-06 ; 0.365195 -5.627304e-06 1.035875e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 74 1262 CB_Lyso_9 CA_Lyso_161 1 1.251431e-01 2.756867e-03 ; 0.529462 1.420163e+00 6.973684e-01 1.055800e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 74 1264 CB_Lyso_9 CB_Lyso_161 1 8.477301e-02 1.241248e-03 ; 0.494614 1.447427e+00 7.887116e-01 2.195050e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1265 CB_Lyso_9 CG_Lyso_161 1 5.753041e-02 5.703416e-04 ; 0.463489 1.450775e+00 8.007238e-01 1.517375e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1266 @@ -12931,22 +13290,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_9 O_Lyso_161 1 1.527910e-02 9.429439e-05 ; 0.428284 6.189413e-01 1.872775e-02 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 74 1274 CB_Lyso_9 N_Lyso_162 1 9.279626e-03 8.987748e-05 ; 0.461693 2.395246e-01 3.377175e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 74 1275 CB_Lyso_9 CA_Lyso_162 1 6.453071e-02 1.628779e-03 ; 0.541605 6.391617e-01 2.051787e-02 7.793750e-05 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 74 1276 - CB_Lyso_9 CB_Lyso_162 1 0.000000e+00 3.639049e-05 ; 0.426660 -3.639049e-05 4.323100e-04 2.500425e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1277 CB_Lyso_9 CG_Lyso_162 1 1.238286e-02 1.858837e-04 ; 0.496672 2.062245e-01 2.905770e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1278 CB_Lyso_9 CD_Lyso_162 1 1.026115e-02 1.467500e-04 ; 0.492679 1.793717e-01 2.574010e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1279 CB_Lyso_9 CE_Lyso_162 1 2.015891e-02 2.665869e-04 ; 0.486290 3.810968e-01 6.399380e-03 8.705000e-06 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 74 1280 - CB_Lyso_9 NZ_Lyso_162 1 0.000000e+00 1.372949e-05 ; 0.393373 -1.372949e-05 8.031150e-04 2.503800e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 74 1281 CB_Lyso_9 C_Lyso_162 1 2.090786e-02 2.165810e-04 ; 0.466894 5.045901e-01 1.117569e-02 2.501275e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 74 1282 CB_Lyso_9 O1_Lyso_162 1 6.635828e-03 3.582528e-05 ; 0.418841 3.072846e-01 4.585770e-03 3.800450e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 74 1283 CB_Lyso_9 O2_Lyso_162 1 6.635828e-03 3.582528e-05 ; 0.418841 3.072846e-01 4.585770e-03 3.800450e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 74 1284 CG1_Lyso_9 O_Lyso_9 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.696342e-01 9.819170e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 79 CG1_Lyso_9 N_Lyso_10 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.993280e-01 9.880014e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 80 CG1_Lyso_9 CA_Lyso_10 1 0.000000e+00 3.590484e-04 ; 0.516332 -3.590484e-04 5.633707e-01 6.827339e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 81 + CG1_Lyso_9 CB_Lyso_10 1 0.000000e+00 1.265249e-05 ; 0.390704 -1.265249e-05 0.000000e+00 1.304950e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 82 + CG1_Lyso_9 CG_Lyso_10 1 0.000000e+00 5.241342e-06 ; 0.363039 -5.241342e-06 0.000000e+00 3.485990e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 83 + CG1_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.486082e-06 ; 0.341161 -2.486082e-06 0.000000e+00 1.867474e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 84 + CG1_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.486082e-06 ; 0.341161 -2.486082e-06 0.000000e+00 1.867474e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 85 + CG1_Lyso_9 C_Lyso_10 1 0.000000e+00 6.355165e-06 ; 0.368916 -6.355165e-06 0.000000e+00 2.256744e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 86 + CG1_Lyso_9 O_Lyso_10 1 0.000000e+00 3.951643e-06 ; 0.354594 -3.951643e-06 0.000000e+00 1.695145e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 87 + CG1_Lyso_9 N_Lyso_11 1 0.000000e+00 3.289597e-06 ; 0.349217 -3.289597e-06 0.000000e+00 4.356503e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 88 + CG1_Lyso_9 CA_Lyso_11 1 0.000000e+00 2.733984e-05 ; 0.416613 -2.733984e-05 0.000000e+00 9.906273e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 89 + CG1_Lyso_9 CB_Lyso_11 1 0.000000e+00 1.412656e-05 ; 0.394309 -1.412656e-05 0.000000e+00 5.409628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 90 + CG1_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.715222e-05 ; 0.400738 -1.715222e-05 0.000000e+00 5.684358e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 91 + CG1_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.933254e-06 ; 0.354456 -3.933254e-06 0.000000e+00 2.060604e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 92 + CG1_Lyso_9 OE1_Lyso_11 1 0.000000e+00 1.358104e-06 ; 0.324398 -1.358104e-06 0.000000e+00 1.011892e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 93 + CG1_Lyso_9 OE2_Lyso_11 1 0.000000e+00 1.358104e-06 ; 0.324398 -1.358104e-06 0.000000e+00 1.011892e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 75 94 + CG1_Lyso_9 C_Lyso_11 1 0.000000e+00 4.180726e-06 ; 0.356263 -4.180726e-06 0.000000e+00 1.603525e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 95 + CG1_Lyso_9 O_Lyso_11 1 0.000000e+00 3.213252e-06 ; 0.348534 -3.213252e-06 0.000000e+00 1.817781e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 75 96 + CG1_Lyso_9 N_Lyso_12 1 0.000000e+00 2.172407e-06 ; 0.337348 -2.172407e-06 0.000000e+00 6.850207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 75 97 + CG1_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.482944e-05 ; 0.395908 -1.482944e-05 0.000000e+00 1.429259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 75 98 + CG1_Lyso_9 C_Lyso_12 1 0.000000e+00 6.568216e-06 ; 0.369931 -6.568216e-06 0.000000e+00 1.835332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 75 99 + CG1_Lyso_9 CG_Lyso_13 1 0.000000e+00 3.634797e-05 ; 0.426619 -3.634797e-05 0.000000e+00 3.661022e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 75 104 + CG1_Lyso_9 CD1_Lyso_13 1 0.000000e+00 1.243944e-05 ; 0.390152 -1.243944e-05 0.000000e+00 2.429165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 75 105 + CG1_Lyso_9 CD2_Lyso_13 1 0.000000e+00 1.243944e-05 ; 0.390152 -1.243944e-05 0.000000e+00 2.429165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 75 106 CG1_Lyso_9 CD_Lyso_148 1 1.108205e-02 1.516555e-04 ; 0.489072 2.024521e-01 2.856700e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 75 1166 - CG1_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.898129e-06 ; 0.354191 -3.898129e-06 7.607825e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1167 - CG1_Lyso_9 CZ_Lyso_148 1 0.000000e+00 6.489209e-06 ; 0.369558 -6.489209e-06 9.701175e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1168 - CG1_Lyso_9 NH1_Lyso_148 1 0.000000e+00 3.798988e-06 ; 0.353432 -3.798988e-06 9.132275e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1169 - CG1_Lyso_9 NH2_Lyso_148 1 0.000000e+00 3.798988e-06 ; 0.353432 -3.798988e-06 9.132275e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1170 CG1_Lyso_9 CA_Lyso_161 1 8.492236e-02 1.321389e-03 ; 0.499653 1.364437e+00 5.422486e-01 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 75 1264 CG1_Lyso_9 CB_Lyso_161 1 6.142195e-02 6.823939e-04 ; 0.472373 1.382140e+00 5.873662e-01 2.500000e-06 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 75 1265 CG1_Lyso_9 CG_Lyso_161 1 3.737451e-02 3.264082e-04 ; 0.453800 1.069868e+00 1.434261e-01 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1266 @@ -12954,7 +13328,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_9 CD2_Lyso_161 1 2.134319e-02 7.676517e-05 ; 0.391427 1.483523e+00 9.283104e-01 2.499300e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1268 CG1_Lyso_9 CE1_Lyso_161 1 4.055315e-02 2.940152e-04 ; 0.439937 1.398362e+00 6.319974e-01 3.544750e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1269 CG1_Lyso_9 CE2_Lyso_161 1 4.055315e-02 2.940152e-04 ; 0.439937 1.398362e+00 6.319974e-01 3.544750e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1270 - CG1_Lyso_9 CZ_Lyso_161 1 0.000000e+00 6.748388e-06 ; 0.370766 -6.748388e-06 7.353225e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1271 CG1_Lyso_9 C_Lyso_161 1 2.781969e-02 2.241282e-04 ; 0.447738 8.632730e-01 5.643558e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 75 1273 CG1_Lyso_9 O_Lyso_161 1 9.788638e-03 2.493050e-05 ; 0.369546 9.608453e-01 8.767295e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 75 1274 CG1_Lyso_9 N_Lyso_162 1 1.708832e-02 1.154635e-04 ; 0.434801 6.322577e-01 1.988820e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 75 1275 @@ -12974,15 +13347,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_9 CG_Lyso_10 1 3.471057e-03 2.124778e-05 ; 0.427703 1.417588e-01 5.705519e-01 3.729242e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 83 CG2_Lyso_9 OD1_Lyso_10 1 1.326638e-03 2.361365e-06 ; 0.348125 1.863296e-01 6.980936e-01 1.935361e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 84 CG2_Lyso_9 OD2_Lyso_10 1 1.326638e-03 2.361365e-06 ; 0.348125 1.863296e-01 6.980936e-01 1.935361e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 85 - CG2_Lyso_9 C_Lyso_10 1 0.000000e+00 5.797376e-06 ; 0.366102 -5.797376e-06 1.081285e-03 4.946895e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 86 - CG2_Lyso_9 CB_Lyso_148 1 0.000000e+00 1.509815e-05 ; 0.396500 -1.509815e-05 1.397450e-04 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1164 + CG2_Lyso_9 C_Lyso_10 1 0.000000e+00 5.589977e-06 ; 0.364993 -5.589977e-06 1.081285e-03 4.946895e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 86 + CG2_Lyso_9 O_Lyso_10 1 0.000000e+00 3.537087e-06 ; 0.351334 -3.537087e-06 0.000000e+00 3.830459e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 87 + CG2_Lyso_9 N_Lyso_11 1 0.000000e+00 3.673177e-06 ; 0.352441 -3.673177e-06 0.000000e+00 1.077256e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 88 + CG2_Lyso_9 CA_Lyso_11 1 0.000000e+00 2.623445e-05 ; 0.415183 -2.623445e-05 0.000000e+00 2.157643e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 89 + CG2_Lyso_9 CB_Lyso_11 1 0.000000e+00 1.527131e-05 ; 0.396877 -1.527131e-05 0.000000e+00 1.145190e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 90 + CG2_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.761499e-05 ; 0.401628 -1.761499e-05 0.000000e+00 1.099473e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 91 + CG2_Lyso_9 CD_Lyso_11 1 0.000000e+00 4.276084e-06 ; 0.356933 -4.276084e-06 0.000000e+00 4.174918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 92 + CG2_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.795936e-06 ; 0.344517 -2.795936e-06 0.000000e+00 1.929902e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 93 + CG2_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.795936e-06 ; 0.344517 -2.795936e-06 0.000000e+00 1.929902e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 76 94 + CG2_Lyso_9 C_Lyso_11 1 0.000000e+00 4.882448e-06 ; 0.360900 -4.882448e-06 0.000000e+00 3.540342e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 95 + CG2_Lyso_9 O_Lyso_11 1 0.000000e+00 5.871747e-06 ; 0.366492 -5.871747e-06 0.000000e+00 3.500960e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 96 + CG2_Lyso_9 N_Lyso_12 1 0.000000e+00 2.707363e-06 ; 0.343594 -2.707363e-06 0.000000e+00 1.580677e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 97 + CG2_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.905824e-05 ; 0.404272 -1.905824e-05 0.000000e+00 2.381202e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 98 + CG2_Lyso_9 C_Lyso_12 1 0.000000e+00 5.407831e-06 ; 0.363986 -5.407831e-06 0.000000e+00 3.702382e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 99 + CG2_Lyso_9 O_Lyso_12 1 0.000000e+00 1.627381e-06 ; 0.329325 -1.627381e-06 0.000000e+00 2.464555e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 76 100 + CG2_Lyso_9 CA_Lyso_13 1 0.000000e+00 2.599617e-05 ; 0.414867 -2.599617e-05 0.000000e+00 2.684960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 102 + CG2_Lyso_9 CB_Lyso_13 1 0.000000e+00 1.293242e-05 ; 0.391417 -1.293242e-05 0.000000e+00 3.214032e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 103 + CG2_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.730438e-05 ; 0.401033 -1.730438e-05 0.000000e+00 7.028727e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 104 + CG2_Lyso_9 CD1_Lyso_13 1 0.000000e+00 1.022275e-05 ; 0.383823 -1.022275e-05 0.000000e+00 4.971842e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 76 105 + CG2_Lyso_9 CD2_Lyso_13 1 0.000000e+00 1.022275e-05 ; 0.383823 -1.022275e-05 0.000000e+00 4.971842e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 76 106 + CG2_Lyso_9 CG_Lyso_14 1 0.000000e+00 1.177950e-05 ; 0.388383 -1.177950e-05 0.000000e+00 1.669865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 112 + CG2_Lyso_9 CD_Lyso_14 1 0.000000e+00 1.247380e-05 ; 0.390241 -1.247380e-05 0.000000e+00 2.477032e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 76 113 + CG2_Lyso_9 CZ_Lyso_14 1 0.000000e+00 5.105971e-06 ; 0.362248 -5.105971e-06 0.000000e+00 2.437817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 76 115 + CG2_Lyso_9 NH1_Lyso_14 1 0.000000e+00 2.985607e-06 ; 0.346407 -2.985607e-06 0.000000e+00 2.570515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 116 + CG2_Lyso_9 NH2_Lyso_14 1 0.000000e+00 2.985607e-06 ; 0.346407 -2.985607e-06 0.000000e+00 2.570515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 76 117 + CG2_Lyso_9 CG_Lyso_15 1 0.000000e+00 2.424987e-05 ; 0.412470 -2.424987e-05 0.000000e+00 1.659240e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 76 123 CG2_Lyso_9 CG_Lyso_148 1 4.300630e-02 5.755752e-04 ; 0.487261 8.033449e-01 4.305767e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1165 CG2_Lyso_9 CD_Lyso_148 1 2.251697e-02 8.582449e-05 ; 0.395230 1.476891e+00 9.009290e-01 2.500925e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1166 CG2_Lyso_9 NE_Lyso_148 1 9.407844e-03 1.500447e-05 ; 0.341813 1.474686e+00 8.920017e-01 2.499975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1167 CG2_Lyso_9 CZ_Lyso_148 1 9.845352e-03 1.634146e-05 ; 0.344094 1.482900e+00 9.257011e-01 2.501125e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1168 CG2_Lyso_9 NH1_Lyso_148 1 8.838696e-03 1.335498e-05 ; 0.338747 1.462423e+00 8.439610e-01 2.481975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1169 CG2_Lyso_9 NH2_Lyso_148 1 8.838696e-03 1.335498e-05 ; 0.338747 1.462423e+00 8.439610e-01 2.481975e-04 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1170 - CG2_Lyso_9 O_Lyso_160 1 0.000000e+00 1.657153e-06 ; 0.329822 -1.657153e-06 5.746475e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 76 1262 CG2_Lyso_9 CA_Lyso_161 1 6.757431e-02 8.068839e-04 ; 0.478085 1.414791e+00 6.806568e-01 2.492400e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 76 1264 CG2_Lyso_9 CB_Lyso_161 1 5.509490e-02 5.536911e-04 ; 0.464543 1.370551e+00 5.574256e-01 1.431625e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1265 CG2_Lyso_9 CG_Lyso_161 1 3.561897e-02 2.285156e-04 ; 0.431061 1.387992e+00 6.030909e-01 1.233375e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1266 @@ -12996,24 +13392,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_9 O_Lyso_161 1 8.315108e-03 2.449304e-05 ; 0.378613 7.057211e-01 2.771003e-02 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 76 1274 CG2_Lyso_9 N_Lyso_162 1 7.320952e-03 2.946950e-05 ; 0.398842 4.546763e-01 8.920865e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 76 1275 CG2_Lyso_9 CA_Lyso_162 1 2.873849e-02 3.326620e-04 ; 0.475616 6.206758e-01 1.887498e-02 8.777250e-05 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 76 1276 - CG2_Lyso_9 CB_Lyso_162 1 0.000000e+00 1.293858e-05 ; 0.391433 -1.293858e-05 4.973825e-04 2.496250e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1277 CG2_Lyso_9 CG_Lyso_162 1 5.518252e-03 4.345496e-05 ; 0.446039 1.751878e-01 2.525845e-03 2.949250e-05 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1278 - CG2_Lyso_9 CE_Lyso_162 1 0.000000e+00 1.170963e-05 ; 0.388191 -1.170963e-05 1.024350e-03 7.498650e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 76 1280 - CG2_Lyso_9 NZ_Lyso_162 1 0.000000e+00 5.301976e-06 ; 0.363387 -5.301976e-06 5.000525e-04 8.543425e-04 0.001571 0.001145 4.723918e-06 0.521867 True md_ensemble 76 1281 CG2_Lyso_9 C_Lyso_162 1 7.043639e-03 2.478877e-05 ; 0.390011 5.003561e-01 1.096409e-02 8.777800e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 76 1282 CG2_Lyso_9 O1_Lyso_162 1 2.542607e-03 4.362244e-06 ; 0.345997 3.705004e-01 6.100440e-03 5.013225e-04 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 76 1283 CG2_Lyso_9 O2_Lyso_162 1 2.542607e-03 4.362244e-06 ; 0.345997 3.705004e-01 6.100440e-03 5.013225e-04 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 76 1284 CD_Lyso_9 C_Lyso_9 1 0.000000e+00 3.084727e-05 ; 0.420825 -3.084727e-05 7.295868e-01 9.509539e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 78 CD_Lyso_9 O_Lyso_9 1 0.000000e+00 2.945110e-05 ; 0.419204 -2.945110e-05 8.452085e-02 2.326593e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 79 - CD_Lyso_9 N_Lyso_10 1 0.000000e+00 5.546569e-06 ; 0.364756 -5.546569e-06 3.194800e-04 2.428694e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 80 - CD_Lyso_9 CA_Lyso_10 1 0.000000e+00 3.113326e-05 ; 0.421149 -3.113326e-05 1.071350e-04 1.582287e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 81 - CD_Lyso_9 NE_Lyso_148 1 0.000000e+00 3.100089e-06 ; 0.347494 -3.100089e-06 4.741825e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1167 - CD_Lyso_9 CZ_Lyso_148 1 0.000000e+00 5.286514e-06 ; 0.363299 -5.286514e-06 5.130650e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1168 - CD_Lyso_9 NH1_Lyso_148 1 0.000000e+00 2.798060e-06 ; 0.344539 -2.798060e-06 9.995275e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1169 - CD_Lyso_9 NH2_Lyso_148 1 0.000000e+00 2.798060e-06 ; 0.344539 -2.798060e-06 9.995275e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1170 - CD_Lyso_9 C_Lyso_160 1 0.000000e+00 6.112302e-06 ; 0.367720 -6.112302e-06 1.571375e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1261 - CD_Lyso_9 O_Lyso_160 1 0.000000e+00 1.764270e-06 ; 0.331549 -1.764270e-06 3.547575e-04 0.000000e+00 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 77 1262 - CD_Lyso_9 N_Lyso_161 1 0.000000e+00 2.821903e-06 ; 0.344782 -2.821903e-06 9.423875e-04 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1263 + CD_Lyso_9 N_Lyso_10 1 0.000000e+00 4.915049e-06 ; 0.361100 -4.915049e-06 3.194800e-04 2.428694e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 80 + CD_Lyso_9 CA_Lyso_10 1 0.000000e+00 2.170368e-05 ; 0.408675 -2.170368e-05 1.071350e-04 1.582287e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 81 + CD_Lyso_9 CB_Lyso_10 1 0.000000e+00 6.576409e-06 ; 0.369969 -6.576409e-06 0.000000e+00 2.496298e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 82 + CD_Lyso_9 CG_Lyso_10 1 0.000000e+00 2.518643e-06 ; 0.341531 -2.518643e-06 0.000000e+00 9.192322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 83 + CD_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.096871e-06 ; 0.318674 -1.096871e-06 0.000000e+00 5.847182e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 84 + CD_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.096871e-06 ; 0.318674 -1.096871e-06 0.000000e+00 5.847182e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 85 + CD_Lyso_9 C_Lyso_10 1 0.000000e+00 3.020292e-06 ; 0.346740 -3.020292e-06 0.000000e+00 3.498756e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 86 + CD_Lyso_9 O_Lyso_10 1 0.000000e+00 1.635680e-06 ; 0.329464 -1.635680e-06 0.000000e+00 5.801186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 87 + CD_Lyso_9 N_Lyso_11 1 0.000000e+00 1.108473e-06 ; 0.318953 -1.108473e-06 0.000000e+00 8.191745e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 88 + CD_Lyso_9 CA_Lyso_11 1 0.000000e+00 1.476795e-05 ; 0.395770 -1.476795e-05 0.000000e+00 3.261840e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 89 + CD_Lyso_9 CB_Lyso_11 1 0.000000e+00 9.532748e-06 ; 0.381594 -9.532748e-06 0.000000e+00 2.905541e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 90 + CD_Lyso_9 CG_Lyso_11 1 0.000000e+00 1.160267e-05 ; 0.387894 -1.160267e-05 0.000000e+00 3.458449e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 91 + CD_Lyso_9 CD_Lyso_11 1 0.000000e+00 3.909841e-06 ; 0.354280 -3.909841e-06 0.000000e+00 2.047251e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 92 + CD_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.639798e-06 ; 0.342871 -2.639798e-06 0.000000e+00 1.247891e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 93 + CD_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.639798e-06 ; 0.342871 -2.639798e-06 0.000000e+00 1.247891e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 77 94 + CD_Lyso_9 C_Lyso_11 1 0.000000e+00 2.246030e-06 ; 0.338286 -2.246030e-06 0.000000e+00 9.157737e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 95 + CD_Lyso_9 O_Lyso_11 1 0.000000e+00 2.566048e-06 ; 0.342062 -2.566048e-06 0.000000e+00 1.385391e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 96 + CD_Lyso_9 N_Lyso_12 1 0.000000e+00 3.227480e-06 ; 0.348663 -3.227480e-06 0.000000e+00 4.576930e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 97 + CD_Lyso_9 CA_Lyso_12 1 0.000000e+00 1.779443e-05 ; 0.401967 -1.779443e-05 0.000000e+00 1.389916e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 98 + CD_Lyso_9 C_Lyso_12 1 0.000000e+00 5.163183e-06 ; 0.362585 -5.163183e-06 0.000000e+00 2.638742e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 99 + CD_Lyso_9 O_Lyso_12 1 0.000000e+00 1.514684e-06 ; 0.327361 -1.514684e-06 0.000000e+00 1.509490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 77 100 + CD_Lyso_9 CA_Lyso_13 1 0.000000e+00 2.495989e-05 ; 0.413463 -2.495989e-05 0.000000e+00 2.017890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 102 + CD_Lyso_9 CB_Lyso_13 1 0.000000e+00 1.188910e-05 ; 0.388683 -1.188910e-05 0.000000e+00 1.777112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 103 + CD_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.191706e-05 ; 0.388759 -1.191706e-05 0.000000e+00 5.882348e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 104 + CD_Lyso_9 CD1_Lyso_13 1 0.000000e+00 9.977973e-06 ; 0.383048 -9.977973e-06 0.000000e+00 4.126698e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 105 + CD_Lyso_9 CD2_Lyso_13 1 0.000000e+00 9.977973e-06 ; 0.383048 -9.977973e-06 0.000000e+00 4.126698e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 106 + CD_Lyso_9 CA_Lyso_14 1 0.000000e+00 2.401684e-05 ; 0.412138 -2.401684e-05 0.000000e+00 1.556027e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 110 + CD_Lyso_9 CG_Lyso_14 1 0.000000e+00 1.178603e-05 ; 0.388401 -1.178603e-05 0.000000e+00 1.676070e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 112 + CD_Lyso_9 CD_Lyso_14 1 0.000000e+00 1.273279e-05 ; 0.390910 -1.273279e-05 0.000000e+00 2.869530e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 77 113 + CD_Lyso_9 CZ_Lyso_14 1 0.000000e+00 5.099147e-06 ; 0.362208 -5.099147e-06 0.000000e+00 2.414895e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 77 115 + CD_Lyso_9 NH1_Lyso_14 1 0.000000e+00 3.001434e-06 ; 0.346559 -3.001434e-06 0.000000e+00 2.669410e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 116 + CD_Lyso_9 NH2_Lyso_14 1 0.000000e+00 3.001434e-06 ; 0.346559 -3.001434e-06 0.000000e+00 2.669410e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 77 117 + CD_Lyso_9 CG_Lyso_15 1 0.000000e+00 2.516734e-05 ; 0.413749 -2.516734e-05 0.000000e+00 2.136627e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 77 123 + CD_Lyso_9 CD1_Lyso_15 1 0.000000e+00 8.876172e-06 ; 0.379331 -8.876172e-06 0.000000e+00 1.783975e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 124 + CD_Lyso_9 CD2_Lyso_15 1 0.000000e+00 8.876172e-06 ; 0.379331 -8.876172e-06 0.000000e+00 1.783975e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 77 125 CD_Lyso_9 CA_Lyso_161 1 2.373779e-02 9.835959e-05 ; 0.400771 1.432201e+00 7.363172e-01 2.499200e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 77 1264 CD_Lyso_9 CB_Lyso_161 1 1.583744e-02 4.372443e-05 ; 0.374547 1.434121e+00 7.427266e-01 2.499425e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 77 1265 CD_Lyso_9 CG_Lyso_161 1 2.647294e-02 1.240255e-04 ; 0.409058 1.412646e+00 6.740967e-01 2.501075e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1266 @@ -13022,7 +13441,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_9 CE1_Lyso_161 1 2.082103e-02 7.806726e-05 ; 0.394150 1.388275e+00 6.038623e-01 2.496200e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1269 CD_Lyso_9 CE2_Lyso_161 1 2.082103e-02 7.806726e-05 ; 0.394150 1.388275e+00 6.038623e-01 2.496200e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1270 CD_Lyso_9 CZ_Lyso_161 1 1.494391e-02 9.117071e-05 ; 0.427463 6.123686e-01 1.818019e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1271 - CD_Lyso_9 OH_Lyso_161 1 0.000000e+00 2.319168e-06 ; 0.339191 -2.319168e-06 5.198500e-04 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 77 1272 CD_Lyso_9 C_Lyso_161 1 1.446286e-02 3.786412e-05 ; 0.371246 1.381086e+00 5.845781e-01 8.341500e-05 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 77 1273 CD_Lyso_9 O_Lyso_161 1 4.909085e-03 4.454016e-06 ; 0.311142 1.352662e+00 5.141754e-01 2.497650e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 77 1274 CD_Lyso_9 N_Lyso_162 1 6.366709e-03 9.444093e-06 ; 0.337708 1.073025e+00 1.454852e-01 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 77 1275 @@ -13036,41 +13454,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_9 O1_Lyso_162 1 2.906513e-03 2.451407e-06 ; 0.307379 8.615274e-01 5.599256e-02 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 77 1283 CD_Lyso_9 O2_Lyso_162 1 2.906513e-03 2.451407e-06 ; 0.307379 8.615274e-01 5.599256e-02 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 77 1284 C_Lyso_9 CG_Lyso_10 1 0.000000e+00 5.782434e-06 ; 0.366024 -5.782434e-06 1.000000e+00 9.160267e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 83 - C_Lyso_9 OD1_Lyso_10 1 0.000000e+00 1.402546e-06 ; 0.325269 -1.402546e-06 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 84 - C_Lyso_9 OD2_Lyso_10 1 0.000000e+00 1.402546e-06 ; 0.325269 -1.402546e-06 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 85 + C_Lyso_9 OD1_Lyso_10 1 0.000000e+00 9.388659e-07 ; 0.314570 -9.388659e-07 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 84 + C_Lyso_9 OD2_Lyso_10 1 0.000000e+00 9.388659e-07 ; 0.314570 -9.388659e-07 1.550500e-05 3.312997e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 85 C_Lyso_9 O_Lyso_10 1 0.000000e+00 6.516731e-06 ; 0.369688 -6.516731e-06 9.982241e-01 9.552709e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 78 87 C_Lyso_9 N_Lyso_11 1 0.000000e+00 1.826781e-06 ; 0.332512 -1.826781e-06 9.999929e-01 9.804318e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 78 88 C_Lyso_9 CA_Lyso_11 1 0.000000e+00 9.258474e-06 ; 0.380667 -9.258474e-06 9.999770e-01 8.815642e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 78 89 - C_Lyso_9 CB_Lyso_11 1 0.000000e+00 5.739303e-06 ; 0.365795 -5.739303e-06 1.268782e-03 2.456315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 90 + C_Lyso_9 CB_Lyso_11 1 0.000000e+00 5.616156e-06 ; 0.365135 -5.616156e-06 1.268782e-03 2.456315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 90 + C_Lyso_9 CG_Lyso_11 1 0.000000e+00 5.862207e-06 ; 0.366442 -5.862207e-06 0.000000e+00 2.003443e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 91 + C_Lyso_9 CD_Lyso_11 1 0.000000e+00 7.371158e-07 ; 0.308291 -7.371158e-07 0.000000e+00 6.215727e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 92 + C_Lyso_9 OE1_Lyso_11 1 0.000000e+00 7.151844e-07 ; 0.307516 -7.151844e-07 0.000000e+00 2.254042e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 93 + C_Lyso_9 OE2_Lyso_11 1 0.000000e+00 7.151844e-07 ; 0.307516 -7.151844e-07 0.000000e+00 2.254042e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 78 94 C_Lyso_9 C_Lyso_11 1 2.442833e-03 1.413580e-05 ; 0.423712 1.055376e-01 2.566553e-01 3.368025e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 78 95 C_Lyso_9 O_Lyso_11 1 0.000000e+00 3.611050e-06 ; 0.351941 -3.611050e-06 8.925010e-03 2.337036e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 78 96 C_Lyso_9 N_Lyso_12 1 2.271569e-03 6.725421e-06 ; 0.378936 1.918106e-01 5.305412e-01 1.323621e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 78 97 C_Lyso_9 CA_Lyso_12 1 5.340307e-03 4.285729e-05 ; 0.447449 1.663595e-01 2.516484e-01 1.024548e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 78 98 - C_Lyso_9 CD_Lyso_148 1 0.000000e+00 7.214935e-06 ; 0.372837 -7.214935e-06 4.465225e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 78 1166 + C_Lyso_9 CG_Lyso_13 1 0.000000e+00 1.330539e-05 ; 0.392346 -1.330539e-05 0.000000e+00 1.636147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 78 104 C_Lyso_9 NE_Lyso_148 1 9.362535e-03 4.575539e-05 ; 0.411947 4.789439e-01 9.953807e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1167 C_Lyso_9 CZ_Lyso_148 1 2.544774e-02 1.356891e-04 ; 0.417974 1.193145e+00 2.502315e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1168 C_Lyso_9 NH1_Lyso_148 1 4.776974e-03 1.040950e-05 ; 0.360064 5.480444e-01 1.359804e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1169 C_Lyso_9 NH2_Lyso_148 1 4.776974e-03 1.040950e-05 ; 0.360064 5.480444e-01 1.359804e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 78 1170 - C_Lyso_9 CD1_Lyso_161 1 0.000000e+00 3.293389e-06 ; 0.349250 -3.293389e-06 1.872875e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1267 - C_Lyso_9 CD2_Lyso_161 1 0.000000e+00 3.293389e-06 ; 0.349250 -3.293389e-06 1.872875e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1268 C_Lyso_9 CE1_Lyso_161 1 1.934031e-02 1.301810e-04 ; 0.434524 7.183222e-01 2.933218e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1269 C_Lyso_9 CE2_Lyso_161 1 1.934031e-02 1.301810e-04 ; 0.434524 7.183222e-01 2.933218e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 78 1270 O_Lyso_9 O_Lyso_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 79 O_Lyso_9 CB_Lyso_10 1 0.000000e+00 2.567811e-05 ; 0.414442 -2.567811e-05 1.000000e+00 9.998655e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 82 O_Lyso_9 CG_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.456263e-02 2.087880e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 83 - O_Lyso_9 OD1_Lyso_10 1 0.000000e+00 2.270606e-05 ; 0.410215 -2.270606e-05 8.906721e-01 3.260166e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 84 - O_Lyso_9 OD2_Lyso_10 1 0.000000e+00 2.270606e-05 ; 0.410215 -2.270606e-05 8.906721e-01 3.260166e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 85 + O_Lyso_9 OD1_Lyso_10 1 0.000000e+00 6.141937e-06 ; 0.367868 -6.141937e-06 0.000000e+00 3.253416e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 84 + O_Lyso_9 OD2_Lyso_10 1 0.000000e+00 6.141937e-06 ; 0.367868 -6.141937e-06 0.000000e+00 3.253416e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 85 O_Lyso_9 C_Lyso_10 1 0.000000e+00 7.937668e-07 ; 0.310199 -7.937668e-07 1.000000e+00 9.963776e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 86 O_Lyso_9 O_Lyso_10 1 0.000000e+00 2.859574e-06 ; 0.345164 -2.859574e-06 1.000000e+00 9.640452e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 87 O_Lyso_9 N_Lyso_11 1 0.000000e+00 2.702116e-06 ; 0.343538 -2.702116e-06 9.751021e-01 7.987569e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 79 88 O_Lyso_9 CA_Lyso_11 1 0.000000e+00 8.117938e-06 ; 0.376519 -8.117938e-06 8.717321e-01 6.501247e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 79 89 - O_Lyso_9 OE1_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 79 93 - O_Lyso_9 OE2_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 79 94 + O_Lyso_9 CB_Lyso_11 1 0.000000e+00 2.378045e-06 ; 0.339900 -2.378045e-06 0.000000e+00 2.744975e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 90 + O_Lyso_9 CG_Lyso_11 1 0.000000e+00 3.954604e-06 ; 0.354616 -3.954604e-06 0.000000e+00 2.536129e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 91 + O_Lyso_9 CD_Lyso_11 1 0.000000e+00 5.430631e-07 ; 0.300541 -5.430631e-07 0.000000e+00 3.763075e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 92 + O_Lyso_9 OE1_Lyso_11 1 0.000000e+00 6.301525e-06 ; 0.368655 -6.301525e-06 0.000000e+00 6.861298e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 93 + O_Lyso_9 OE2_Lyso_11 1 0.000000e+00 6.301525e-06 ; 0.368655 -6.301525e-06 0.000000e+00 6.861298e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 79 94 O_Lyso_9 C_Lyso_11 1 6.945478e-04 1.609350e-06 ; 0.363768 7.493656e-02 1.301366e-01 3.077207e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 79 95 O_Lyso_9 O_Lyso_11 1 0.000000e+00 4.473267e-05 ; 0.434062 -4.473267e-05 9.235487e-02 8.807134e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 96 O_Lyso_9 N_Lyso_12 1 4.508871e-04 3.863780e-07 ; 0.308194 1.315416e-01 2.244582e-01 1.785853e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 79 97 O_Lyso_9 CA_Lyso_12 1 9.803402e-04 2.330438e-06 ; 0.365323 1.030994e-01 1.120562e-01 1.541123e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 98 - O_Lyso_9 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 100 + O_Lyso_9 O_Lyso_12 1 0.000000e+00 3.610255e-06 ; 0.351934 -3.610255e-06 0.000000e+00 5.452737e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 79 100 + O_Lyso_9 CB_Lyso_13 1 0.000000e+00 2.021027e-06 ; 0.335324 -2.021027e-06 0.000000e+00 1.466222e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 79 103 + O_Lyso_9 CG_Lyso_13 1 0.000000e+00 4.653912e-06 ; 0.359461 -4.653912e-06 0.000000e+00 3.169282e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 79 104 O_Lyso_9 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 108 O_Lyso_9 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 119 O_Lyso_9 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 127 @@ -13249,7 +13674,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_9 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1147 O_Lyso_9 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1152 O_Lyso_9 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 79 1161 - O_Lyso_9 NE_Lyso_148 1 0.000000e+00 4.840442e-07 ; 0.297674 -4.840442e-07 1.080810e-03 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1167 O_Lyso_9 CZ_Lyso_148 1 1.108627e-02 3.047951e-05 ; 0.374286 1.008098e+00 1.085215e-01 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 79 1168 O_Lyso_9 NH1_Lyso_148 1 1.963761e-03 1.904483e-06 ; 0.314616 5.062212e-01 1.125829e-02 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1169 O_Lyso_9 NH2_Lyso_148 1 1.963761e-03 1.904483e-06 ; 0.314616 5.062212e-01 1.125829e-02 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 79 1170 @@ -13277,16 +13701,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.605274e-05 ; 0.398531 -1.605274e-05 7.335735e-02 1.579927e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 90 N_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.365561e-06 ; 0.339751 -2.365561e-06 2.239530e-03 8.484187e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 91 N_Lyso_10 C_Lyso_11 1 0.000000e+00 1.861144e-06 ; 0.333029 -1.861144e-06 4.356215e-02 2.113989e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 80 95 - N_Lyso_10 O_Lyso_11 1 0.000000e+00 1.592836e-07 ; 0.271340 -1.592836e-07 1.378837e-03 7.470275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 80 96 + N_Lyso_10 O_Lyso_11 1 0.000000e+00 1.560546e-07 ; 0.270878 -1.560546e-07 1.378837e-03 7.470275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 80 96 N_Lyso_10 N_Lyso_12 1 2.265555e-03 8.051099e-06 ; 0.390643 1.593800e-01 1.085597e-01 5.055150e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 80 97 - N_Lyso_10 CA_Lyso_12 1 0.000000e+00 4.005216e-06 ; 0.354992 -4.005216e-06 8.021025e-04 6.695575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 80 98 - N_Lyso_10 CG_Lyso_145 1 0.000000e+00 5.782215e-06 ; 0.366023 -5.782215e-06 2.365250e-05 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 80 1140 + N_Lyso_10 CG_Lyso_13 1 0.000000e+00 7.703675e-06 ; 0.374879 -7.703675e-06 0.000000e+00 1.610265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 80 104 N_Lyso_10 NE_Lyso_148 1 3.165422e-03 1.177824e-05 ; 0.393648 2.126782e-01 2.991680e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1167 N_Lyso_10 CZ_Lyso_148 1 1.832109e-02 8.422498e-05 ; 0.407770 9.963265e-01 1.029045e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1168 N_Lyso_10 NH1_Lyso_148 1 2.743323e-03 4.124772e-06 ; 0.338470 4.561357e-01 8.979838e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1169 N_Lyso_10 NH2_Lyso_148 1 2.743323e-03 4.124772e-06 ; 0.338470 4.561357e-01 8.979838e-03 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 80 1170 - N_Lyso_10 CD1_Lyso_161 1 0.000000e+00 1.697557e-06 ; 0.330485 -1.697557e-06 4.892600e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1267 - N_Lyso_10 CD2_Lyso_161 1 0.000000e+00 1.697557e-06 ; 0.330485 -1.697557e-06 4.892600e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1268 N_Lyso_10 CE1_Lyso_161 1 2.178965e-02 1.039202e-04 ; 0.410275 1.142196e+00 1.988128e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1269 N_Lyso_10 CE2_Lyso_161 1 2.178965e-02 1.039202e-04 ; 0.410275 1.142196e+00 1.988128e-01 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 80 1270 CA_Lyso_10 CB_Lyso_11 1 0.000000e+00 3.231209e-05 ; 0.422455 -3.231209e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 90 @@ -13298,12 +13719,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_10 O_Lyso_11 1 0.000000e+00 3.401898e-05 ; 0.424271 -3.401898e-05 4.105484e-02 6.243422e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 96 CA_Lyso_10 N_Lyso_12 1 0.000000e+00 1.434892e-05 ; 0.394822 -1.434892e-05 9.569712e-01 4.848056e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 97 CA_Lyso_10 CA_Lyso_12 1 0.000000e+00 6.006668e-05 ; 0.444856 -6.006668e-05 3.219767e-01 2.508277e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 98 - CA_Lyso_10 CG_Lyso_101 1 0.000000e+00 1.809895e-05 ; 0.402536 -1.809895e-05 8.348500e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 81 784 - CA_Lyso_10 OD1_Lyso_101 1 0.000000e+00 5.084692e-06 ; 0.362122 -5.084692e-06 2.509175e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 81 785 + CA_Lyso_10 C_Lyso_12 1 0.000000e+00 5.155831e-06 ; 0.362542 -5.155831e-06 0.000000e+00 1.274862e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 81 99 + CA_Lyso_10 O_Lyso_12 1 0.000000e+00 2.457693e-06 ; 0.340835 -2.457693e-06 0.000000e+00 2.863945e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 100 + CA_Lyso_10 N_Lyso_13 1 0.000000e+00 2.255368e-06 ; 0.338403 -2.255368e-06 0.000000e+00 6.255632e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 101 + CA_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.352248e-05 ; 0.423752 -3.352248e-05 0.000000e+00 2.249389e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 102 + CA_Lyso_10 CB_Lyso_13 1 0.000000e+00 2.004768e-05 ; 0.405981 -2.004768e-05 0.000000e+00 2.919574e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 103 + CA_Lyso_10 CG_Lyso_13 1 0.000000e+00 4.782034e-05 ; 0.436483 -4.782034e-05 0.000000e+00 4.695729e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 104 + CA_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.257626e-05 ; 0.390507 -1.257626e-05 0.000000e+00 1.477283e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 105 + CA_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.257626e-05 ; 0.390507 -1.257626e-05 0.000000e+00 1.477283e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 106 + CA_Lyso_10 O_Lyso_13 1 0.000000e+00 4.708816e-06 ; 0.359812 -4.708816e-06 0.000000e+00 3.455575e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 81 108 + CA_Lyso_10 CA_Lyso_14 1 0.000000e+00 6.770051e-05 ; 0.449313 -6.770051e-05 0.000000e+00 1.784802e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 110 + CA_Lyso_10 CB_Lyso_14 1 0.000000e+00 3.467909e-05 ; 0.424951 -3.467909e-05 0.000000e+00 2.597465e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 111 + CA_Lyso_10 CG_Lyso_14 1 0.000000e+00 3.797043e-05 ; 0.428174 -3.797043e-05 0.000000e+00 5.111035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 112 + CA_Lyso_10 CD_Lyso_14 1 0.000000e+00 1.390944e-05 ; 0.393800 -1.390944e-05 0.000000e+00 7.234737e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 81 113 + CA_Lyso_10 NE_Lyso_14 1 0.000000e+00 7.924872e-06 ; 0.375765 -7.924872e-06 0.000000e+00 1.949252e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 114 + CA_Lyso_10 CZ_Lyso_14 1 0.000000e+00 1.488458e-05 ; 0.396030 -1.488458e-05 0.000000e+00 3.610837e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 81 115 + CA_Lyso_10 NH1_Lyso_14 1 0.000000e+00 5.058550e-06 ; 0.361967 -5.058550e-06 0.000000e+00 5.736812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 116 + CA_Lyso_10 NH2_Lyso_14 1 0.000000e+00 5.058550e-06 ; 0.361967 -5.058550e-06 0.000000e+00 5.736812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 81 117 + CA_Lyso_10 CG_Lyso_15 1 0.000000e+00 7.052288e-05 ; 0.450845 -7.052288e-05 0.000000e+00 2.365480e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 81 123 + CA_Lyso_10 CD1_Lyso_15 1 0.000000e+00 2.537455e-05 ; 0.414031 -2.537455e-05 0.000000e+00 2.262202e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 124 + CA_Lyso_10 CD2_Lyso_15 1 0.000000e+00 2.537455e-05 ; 0.414031 -2.537455e-05 0.000000e+00 2.262202e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 81 125 CA_Lyso_10 ND2_Lyso_101 1 4.103707e-02 5.822339e-04 ; 0.492025 7.230947e-01 2.997104e-02 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 81 786 - CA_Lyso_10 CB_Lyso_144 1 0.000000e+00 3.588563e-05 ; 0.426164 -3.588563e-05 4.813575e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 81 1131 - CA_Lyso_10 CG_Lyso_144 1 0.000000e+00 1.365561e-05 ; 0.393196 -1.365561e-05 8.372675e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 81 1132 - CA_Lyso_10 OD1_Lyso_144 1 0.000000e+00 4.387116e-06 ; 0.357697 -4.387116e-06 7.825000e-04 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 81 1133 CA_Lyso_10 ND2_Lyso_144 1 7.033109e-03 6.838751e-05 ; 0.461996 1.808248e-01 2.590952e-03 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 81 1134 CA_Lyso_10 N_Lyso_145 1 1.104870e-02 1.243214e-04 ; 0.473375 2.454804e-01 3.469215e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 81 1137 CA_Lyso_10 CA_Lyso_145 1 1.075423e-01 2.091354e-03 ; 0.518571 1.382519e+00 5.883725e-01 1.868950e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 81 1138 @@ -13332,7 +13768,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 OE1_Lyso_11 1 1.983655e-03 8.330796e-06 ; 0.401671 1.180826e-01 2.259042e-02 2.328687e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 82 93 CB_Lyso_10 OE2_Lyso_11 1 1.983655e-03 8.330796e-06 ; 0.401671 1.180826e-01 2.259042e-02 2.328687e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 82 94 CB_Lyso_10 C_Lyso_11 1 0.000000e+00 1.241313e-04 ; 0.472596 -1.241313e-04 9.471385e-03 6.074744e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 95 - CB_Lyso_10 CB_Lyso_101 1 0.000000e+00 1.971419e-05 ; 0.405414 -1.971419e-05 1.755800e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 783 + CB_Lyso_10 O_Lyso_11 1 0.000000e+00 1.915766e-06 ; 0.333832 -1.915766e-06 0.000000e+00 2.126737e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 96 + CB_Lyso_10 N_Lyso_12 1 0.000000e+00 3.683693e-06 ; 0.352525 -3.683693e-06 0.000000e+00 1.588089e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 97 + CB_Lyso_10 CA_Lyso_12 1 0.000000e+00 1.249232e-05 ; 0.390290 -1.249232e-05 0.000000e+00 1.136687e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 98 + CB_Lyso_10 C_Lyso_12 1 0.000000e+00 3.317835e-06 ; 0.349466 -3.317835e-06 0.000000e+00 1.963502e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 99 + CB_Lyso_10 O_Lyso_12 1 0.000000e+00 3.921131e-06 ; 0.354365 -3.921131e-06 0.000000e+00 3.211179e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 100 + CB_Lyso_10 N_Lyso_13 1 0.000000e+00 1.411327e-06 ; 0.325439 -1.411327e-06 0.000000e+00 6.744115e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 101 + CB_Lyso_10 CA_Lyso_13 1 0.000000e+00 2.016696e-05 ; 0.406181 -2.016696e-05 0.000000e+00 2.481617e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 102 + CB_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.548153e-05 ; 0.397330 -1.548153e-05 0.000000e+00 3.055421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 103 + CB_Lyso_10 CG_Lyso_13 1 0.000000e+00 3.239562e-05 ; 0.422546 -3.239562e-05 0.000000e+00 4.810822e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 104 + CB_Lyso_10 CD1_Lyso_13 1 0.000000e+00 9.704513e-06 ; 0.382162 -9.704513e-06 0.000000e+00 2.167912e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 105 + CB_Lyso_10 CD2_Lyso_13 1 0.000000e+00 9.704513e-06 ; 0.382162 -9.704513e-06 0.000000e+00 2.167912e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 106 + CB_Lyso_10 C_Lyso_13 1 0.000000e+00 7.382722e-06 ; 0.373552 -7.382722e-06 0.000000e+00 4.256930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 107 + CB_Lyso_10 O_Lyso_13 1 0.000000e+00 6.331226e-06 ; 0.368800 -6.331226e-06 0.000000e+00 6.364017e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 82 108 + CB_Lyso_10 CA_Lyso_14 1 0.000000e+00 1.241786e-05 ; 0.390095 -1.241786e-05 0.000000e+00 6.829777e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 110 + CB_Lyso_10 CB_Lyso_14 1 0.000000e+00 7.669859e-06 ; 0.374742 -7.669859e-06 0.000000e+00 7.365470e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 111 + CB_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.067455e-05 ; 0.385208 -1.067455e-05 0.000000e+00 1.164269e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 112 + CB_Lyso_10 CD_Lyso_14 1 0.000000e+00 1.695652e-05 ; 0.400355 -1.695652e-05 0.000000e+00 1.384382e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 113 + CB_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.371972e-06 ; 0.357594 -4.371972e-06 0.000000e+00 4.971728e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 114 + CB_Lyso_10 CZ_Lyso_14 1 0.000000e+00 4.473252e-06 ; 0.358277 -4.473252e-06 0.000000e+00 7.894562e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 82 115 + CB_Lyso_10 NH1_Lyso_14 1 0.000000e+00 6.455118e-06 ; 0.369396 -6.455118e-06 0.000000e+00 6.853585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 116 + CB_Lyso_10 NH2_Lyso_14 1 0.000000e+00 6.455118e-06 ; 0.369396 -6.455118e-06 0.000000e+00 6.853585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 82 117 + CB_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.763925e-05 ; 0.427862 -3.763925e-05 0.000000e+00 4.774530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 82 123 + CB_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.327177e-05 ; 0.392263 -1.327177e-05 0.000000e+00 3.897182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 124 + CB_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.327177e-05 ; 0.392263 -1.327177e-05 0.000000e+00 3.897182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 82 125 + CB_Lyso_10 CE_Lyso_16 1 0.000000e+00 1.633962e-05 ; 0.399120 -1.633962e-05 0.000000e+00 2.110557e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 82 133 + CB_Lyso_10 NZ_Lyso_16 1 0.000000e+00 6.683437e-06 ; 0.370467 -6.683437e-06 0.000000e+00 2.073942e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 82 134 CB_Lyso_10 CG_Lyso_101 1 4.386394e-02 3.694284e-04 ; 0.451063 1.302042e+00 4.091269e-01 1.206400e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 784 CB_Lyso_10 OD1_Lyso_101 1 1.928016e-02 8.047363e-05 ; 0.401258 1.154802e+00 2.104565e-01 3.969750e-05 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 82 785 CB_Lyso_10 ND2_Lyso_101 1 2.566134e-02 1.097736e-04 ; 0.402905 1.499688e+00 9.985923e-01 5.584750e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 82 786 @@ -13345,7 +13806,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 CZ_Lyso_145 1 7.242313e-03 1.095810e-05 ; 0.338826 1.196628e+00 9.978396e-01 4.495745e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1143 CB_Lyso_10 NH1_Lyso_145 1 9.365754e-03 2.041134e-05 ; 0.360071 1.074371e+00 8.858802e-01 6.931530e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1144 CB_Lyso_10 NH2_Lyso_145 1 9.365754e-03 2.041134e-05 ; 0.360071 1.074371e+00 8.858802e-01 6.931530e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1145 - CB_Lyso_10 C_Lyso_145 1 0.000000e+00 6.698864e-06 ; 0.370539 -6.698864e-06 7.753075e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1146 CB_Lyso_10 CD_Lyso_148 1 2.259964e-02 2.950374e-04 ; 0.485247 4.327788e-01 8.081130e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 1166 CB_Lyso_10 NE_Lyso_148 1 3.459325e-02 2.528876e-04 ; 0.440544 1.183028e+00 2.390593e-01 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1167 CB_Lyso_10 CZ_Lyso_148 1 4.750689e-02 4.043437e-04 ; 0.451855 1.395412e+00 6.236375e-01 2.499700e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1168 @@ -13353,6 +13813,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_10 NH2_Lyso_148 1 1.358428e-02 3.126423e-05 ; 0.363358 1.475589e+00 9.567568e-01 1.223420e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 82 1170 CB_Lyso_10 CG1_Lyso_149 1 1.478098e-02 2.054678e-04 ; 0.490351 2.658292e-01 3.803030e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 82 1176 CB_Lyso_10 CG2_Lyso_149 1 1.478098e-02 2.054678e-04 ; 0.490351 2.658292e-01 3.803030e-03 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 82 1177 + CB_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.552199e-05 ; 0.397416 -1.552199e-05 0.000000e+00 1.187790e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 82 1265 CB_Lyso_10 CD1_Lyso_161 1 3.396176e-03 3.454206e-05 ; 0.465471 8.347800e-02 1.669510e-03 1.030140e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1267 CB_Lyso_10 CD2_Lyso_161 1 3.396176e-03 3.454206e-05 ; 0.465471 8.347800e-02 1.669510e-03 1.030140e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1268 CB_Lyso_10 CE1_Lyso_161 1 4.408933e-02 3.375538e-04 ; 0.443951 1.439674e+00 7.783066e-01 1.170430e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 82 1269 @@ -13362,11 +13823,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_10 O_Lyso_10 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.256717e-01 6.264593e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 87 CG_Lyso_10 N_Lyso_11 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.855850e-01 7.967791e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 88 CG_Lyso_10 CA_Lyso_11 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.623077e-03 3.526419e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 89 + CG_Lyso_10 CB_Lyso_11 1 0.000000e+00 4.210723e-06 ; 0.356476 -4.210723e-06 0.000000e+00 4.878180e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 90 CG_Lyso_10 CG_Lyso_11 1 0.000000e+00 1.009062e-04 ; 0.464508 -1.009062e-04 6.990652e-03 2.925408e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 91 + CG_Lyso_10 CD_Lyso_11 1 0.000000e+00 2.875858e-06 ; 0.345327 -2.875858e-06 0.000000e+00 2.896187e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 92 + CG_Lyso_10 C_Lyso_11 1 0.000000e+00 2.014931e-06 ; 0.335239 -2.014931e-06 0.000000e+00 1.121589e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 95 + CG_Lyso_10 O_Lyso_11 1 0.000000e+00 6.779044e-07 ; 0.306147 -6.779044e-07 0.000000e+00 6.437502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 96 + CG_Lyso_10 N_Lyso_12 1 0.000000e+00 1.413992e-06 ; 0.325490 -1.413992e-06 0.000000e+00 4.098813e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 97 + CG_Lyso_10 CA_Lyso_12 1 0.000000e+00 4.961876e-06 ; 0.361385 -4.961876e-06 0.000000e+00 3.643155e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 98 + CG_Lyso_10 C_Lyso_12 1 0.000000e+00 2.997978e-06 ; 0.346526 -2.997978e-06 0.000000e+00 3.938737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 99 + CG_Lyso_10 O_Lyso_12 1 0.000000e+00 4.067591e-07 ; 0.293390 -4.067591e-07 0.000000e+00 9.399257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 100 + CG_Lyso_10 CA_Lyso_13 1 0.000000e+00 1.560475e-05 ; 0.397592 -1.560475e-05 0.000000e+00 5.180695e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 102 + CG_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.701326e-06 ; 0.352666 -3.701326e-06 0.000000e+00 1.142642e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 103 + CG_Lyso_10 CG_Lyso_13 1 0.000000e+00 8.162422e-06 ; 0.376691 -8.162422e-06 0.000000e+00 1.947036e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 104 + CG_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.996104e-06 ; 0.346508 -2.996104e-06 0.000000e+00 1.013992e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 105 + CG_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.996104e-06 ; 0.346508 -2.996104e-06 0.000000e+00 1.013992e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 106 + CG_Lyso_10 O_Lyso_13 1 0.000000e+00 8.879393e-07 ; 0.313111 -8.879393e-07 0.000000e+00 2.334602e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 83 108 + CG_Lyso_10 CA_Lyso_14 1 0.000000e+00 1.494200e-05 ; 0.396157 -1.494200e-05 0.000000e+00 3.716292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 110 + CG_Lyso_10 CB_Lyso_14 1 0.000000e+00 7.366038e-06 ; 0.373482 -7.366038e-06 0.000000e+00 4.184197e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 111 + CG_Lyso_10 CG_Lyso_14 1 0.000000e+00 2.794867e-06 ; 0.344506 -2.794867e-06 0.000000e+00 7.013665e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 112 + CG_Lyso_10 CD_Lyso_14 1 0.000000e+00 4.003809e-06 ; 0.354982 -4.003809e-06 0.000000e+00 9.719072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 113 + CG_Lyso_10 NE_Lyso_14 1 0.000000e+00 1.703844e-06 ; 0.330587 -1.703844e-06 0.000000e+00 3.367607e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 114 + CG_Lyso_10 CZ_Lyso_14 1 0.000000e+00 1.110662e-06 ; 0.319006 -1.110662e-06 0.000000e+00 5.900550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 83 115 + CG_Lyso_10 NH1_Lyso_14 1 0.000000e+00 1.338768e-06 ; 0.324010 -1.338768e-06 0.000000e+00 6.489502e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 116 + CG_Lyso_10 NH2_Lyso_14 1 0.000000e+00 1.338768e-06 ; 0.324010 -1.338768e-06 0.000000e+00 6.489502e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 83 117 + CG_Lyso_10 CG_Lyso_15 1 0.000000e+00 1.504806e-05 ; 0.396391 -1.504806e-05 0.000000e+00 3.919210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 83 123 + CG_Lyso_10 CD1_Lyso_15 1 0.000000e+00 5.340015e-06 ; 0.363604 -5.340015e-06 0.000000e+00 3.370620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 124 + CG_Lyso_10 CD2_Lyso_15 1 0.000000e+00 5.340015e-06 ; 0.363604 -5.340015e-06 0.000000e+00 3.370620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 83 125 + CG_Lyso_10 CE_Lyso_16 1 0.000000e+00 6.677920e-06 ; 0.370442 -6.677920e-06 0.000000e+00 2.055545e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 83 133 + CG_Lyso_10 NZ_Lyso_16 1 0.000000e+00 2.689373e-06 ; 0.343403 -2.689373e-06 0.000000e+00 1.816707e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 83 134 CG_Lyso_10 CG_Lyso_101 1 3.201708e-02 1.741916e-04 ; 0.419380 1.471215e+00 8.781335e-01 2.494025e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 784 CG_Lyso_10 OD1_Lyso_101 1 1.591477e-02 5.240572e-05 ; 0.385712 1.208264e+00 2.679082e-01 1.128100e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 83 785 CG_Lyso_10 ND2_Lyso_101 1 1.039868e-02 1.802215e-05 ; 0.346581 1.499995e+00 9.999766e-01 1.038987e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 83 786 - CG_Lyso_10 C_Lyso_144 1 0.000000e+00 4.629045e-06 ; 0.359300 -4.629045e-06 5.765000e-06 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1135 CG_Lyso_10 N_Lyso_145 1 7.383570e-03 3.403120e-05 ; 0.407945 4.004935e-01 6.985048e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1137 CG_Lyso_10 CA_Lyso_145 1 2.505908e-02 1.060208e-04 ; 0.402165 1.480741e+00 9.167250e-01 2.497675e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1138 CG_Lyso_10 CB_Lyso_145 1 1.825761e-02 5.598266e-05 ; 0.381155 1.488588e+00 9.497806e-01 2.501275e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 83 1139 @@ -13385,25 +13872,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_10 CZ_Lyso_148 1 2.240659e-02 8.417871e-05 ; 0.394280 1.491040e+00 9.603544e-01 9.276900e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1168 CG_Lyso_10 NH1_Lyso_148 1 6.592010e-03 8.060868e-06 ; 0.327010 1.347702e+00 9.599448e-01 2.186615e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1169 CG_Lyso_10 NH2_Lyso_148 1 6.592010e-03 8.060868e-06 ; 0.327010 1.347702e+00 9.599448e-01 2.186615e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 83 1170 - CG_Lyso_10 CB_Lyso_149 1 0.000000e+00 1.733047e-05 ; 0.401083 -1.733047e-05 1.243875e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1175 CG_Lyso_10 CG1_Lyso_149 1 3.259006e-02 2.431504e-04 ; 0.442043 1.092032e+00 1.585210e-01 2.451550e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 83 1176 CG_Lyso_10 CG2_Lyso_149 1 3.259006e-02 2.431504e-04 ; 0.442043 1.092032e+00 1.585210e-01 2.451550e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 83 1177 + CG_Lyso_10 CE2_Lyso_158 1 0.000000e+00 2.620758e-06 ; 0.342664 -2.620758e-06 0.000000e+00 1.213457e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1243 + CG_Lyso_10 CZ2_Lyso_158 1 0.000000e+00 2.648417e-06 ; 0.342964 -2.648417e-06 0.000000e+00 1.304155e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1245 + CG_Lyso_10 CZ3_Lyso_158 1 0.000000e+00 1.676532e-06 ; 0.330142 -1.676532e-06 0.000000e+00 1.611795e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1246 + CG_Lyso_10 CH2_Lyso_158 1 0.000000e+00 2.709660e-06 ; 0.343618 -2.709660e-06 0.000000e+00 1.529835e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1247 + CG_Lyso_10 CA_Lyso_161 1 0.000000e+00 1.318918e-05 ; 0.392059 -1.318918e-05 0.000000e+00 1.229857e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 83 1264 + CG_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.245128e-06 ; 0.322058 -1.245128e-06 0.000000e+00 3.403420e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 83 1265 CG_Lyso_10 CD1_Lyso_161 1 2.240093e-02 1.403457e-04 ; 0.429361 8.938667e-01 2.603930e-01 4.602587e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1267 CG_Lyso_10 CD2_Lyso_161 1 2.240093e-02 1.403457e-04 ; 0.429361 8.938667e-01 2.603930e-01 4.602587e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1268 CG_Lyso_10 CE1_Lyso_161 1 6.668135e-03 9.018780e-06 ; 0.332550 1.232540e+00 9.358568e-01 3.585395e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1269 CG_Lyso_10 CE2_Lyso_161 1 6.668135e-03 9.018780e-06 ; 0.332550 1.232540e+00 9.358568e-01 3.585395e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1270 CG_Lyso_10 CZ_Lyso_161 1 1.264848e-02 2.692689e-05 ; 0.358667 1.485355e+00 9.360217e-01 7.062225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 83 1271 CG_Lyso_10 OH_Lyso_161 1 3.731490e-03 2.342822e-06 ; 0.292624 1.485817e+00 9.379744e-01 4.246975e-04 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 83 1272 + CG_Lyso_10 NZ_Lyso_162 1 0.000000e+00 2.702850e-06 ; 0.343546 -2.702850e-06 0.000000e+00 1.507855e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 83 1281 OD1_Lyso_10 OD1_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 84 OD1_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 85 - OD1_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 8.410883e-01 5.177336e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 86 - OD1_Lyso_10 O_Lyso_10 1 0.000000e+00 1.075097e-05 ; 0.385438 -1.075097e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 87 - OD1_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 93 - OD1_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 94 - OD1_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 96 - OD1_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 100 - OD1_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 108 - OD1_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 119 + OD1_Lyso_10 C_Lyso_10 1 0.000000e+00 2.188057e-06 ; 0.337550 -2.188057e-06 0.000000e+00 5.180515e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 86 + OD1_Lyso_10 O_Lyso_10 1 0.000000e+00 1.010079e-05 ; 0.383439 -1.010079e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 87 + OD1_Lyso_10 N_Lyso_11 1 0.000000e+00 1.467871e-06 ; 0.326506 -1.467871e-06 0.000000e+00 1.866704e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 88 + OD1_Lyso_10 CA_Lyso_11 1 0.000000e+00 3.624806e-06 ; 0.352052 -3.624806e-06 0.000000e+00 1.443246e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 89 + OD1_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.254261e-06 ; 0.322255 -1.254261e-06 0.000000e+00 2.079516e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 90 + OD1_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.536615e-06 ; 0.341734 -2.536615e-06 0.000000e+00 1.634402e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 91 + OD1_Lyso_10 CD_Lyso_11 1 0.000000e+00 7.288957e-07 ; 0.308003 -7.288957e-07 0.000000e+00 2.577282e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 92 + OD1_Lyso_10 OE1_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 84 93 + OD1_Lyso_10 OE2_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 84 94 + OD1_Lyso_10 C_Lyso_11 1 0.000000e+00 5.021373e-07 ; 0.298585 -5.021373e-07 0.000000e+00 4.372015e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 95 + OD1_Lyso_10 O_Lyso_11 1 0.000000e+00 9.552024e-06 ; 0.381658 -9.552024e-06 0.000000e+00 1.048398e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 96 + OD1_Lyso_10 N_Lyso_12 1 0.000000e+00 7.337060e-07 ; 0.308172 -7.337060e-07 0.000000e+00 2.540548e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 97 + OD1_Lyso_10 CA_Lyso_12 1 0.000000e+00 2.173282e-06 ; 0.337360 -2.173282e-06 0.000000e+00 2.433183e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 98 + OD1_Lyso_10 C_Lyso_12 1 0.000000e+00 7.651349e-07 ; 0.309251 -7.651349e-07 0.000000e+00 3.672690e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 99 + OD1_Lyso_10 O_Lyso_12 1 0.000000e+00 7.743246e-06 ; 0.375039 -7.743246e-06 0.000000e+00 2.394696e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 100 + OD1_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.809935e-06 ; 0.353517 -3.809935e-06 0.000000e+00 3.443482e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 102 + OD1_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.820895e-06 ; 0.332423 -1.820895e-06 0.000000e+00 5.895212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 103 + OD1_Lyso_10 CG_Lyso_13 1 0.000000e+00 2.690125e-06 ; 0.343411 -2.690125e-06 0.000000e+00 9.869197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 104 + OD1_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 105 + OD1_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 106 + OD1_Lyso_10 O_Lyso_13 1 0.000000e+00 4.360163e-06 ; 0.357513 -4.360163e-06 0.000000e+00 6.508357e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 108 + OD1_Lyso_10 CA_Lyso_14 1 0.000000e+00 3.603698e-06 ; 0.351881 -3.603698e-06 0.000000e+00 2.305202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 110 + OD1_Lyso_10 CB_Lyso_14 1 0.000000e+00 1.788654e-06 ; 0.331928 -1.788654e-06 0.000000e+00 2.704165e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 111 + OD1_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.914491e-06 ; 0.333814 -1.914491e-06 0.000000e+00 4.478850e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 112 + OD1_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.300375e-06 ; 0.338961 -2.300375e-06 0.000000e+00 6.073022e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 84 113 + OD1_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.247356e-07 ; 0.294449 -4.247356e-07 0.000000e+00 2.652207e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 114 + OD1_Lyso_10 CZ_Lyso_14 1 0.000000e+00 7.785703e-07 ; 0.309700 -7.785703e-07 0.000000e+00 4.188057e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 84 115 + OD1_Lyso_10 NH1_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 116 + OD1_Lyso_10 NH2_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 84 117 + OD1_Lyso_10 O_Lyso_14 1 0.000000e+00 2.469127e-06 ; 0.340967 -2.469127e-06 0.000000e+00 1.607685e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 84 119 + OD1_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.602377e-06 ; 0.351870 -3.602377e-06 0.000000e+00 2.299285e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 84 123 + OD1_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 124 + OD1_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 84 125 OD1_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 127 OD1_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 136 OD1_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 144 @@ -13594,7 +14112,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_10 O_Lyso_145 1 1.942681e-02 8.236328e-05 ; 0.402305 1.145538e+00 2.018355e-01 1.156250e-05 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 84 1147 OD1_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1152 OD1_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1161 - OD1_Lyso_10 CA_Lyso_148 1 0.000000e+00 5.768374e-06 ; 0.365949 -5.768374e-06 8.997500e-06 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 84 1163 OD1_Lyso_10 CB_Lyso_148 1 1.835555e-02 6.792819e-05 ; 0.393291 1.240008e+00 3.091914e-01 5.724500e-05 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1164 OD1_Lyso_10 CG_Lyso_148 1 1.915513e-03 6.612422e-06 ; 0.388758 1.387234e-01 2.142447e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1165 OD1_Lyso_10 CD_Lyso_148 1 7.007420e-03 8.321293e-06 ; 0.325416 1.475250e+00 8.942759e-01 2.498425e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1166 @@ -13615,29 +14132,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1224 OD1_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1228 OD1_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1235 + OD1_Lyso_10 CH2_Lyso_158 1 0.000000e+00 9.730463e-08 ; 0.260422 -9.730463e-08 0.000000e+00 1.756365e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1247 OD1_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1249 OD1_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1254 OD1_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1255 OD1_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1257 OD1_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1262 + OD1_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.631652e-07 ; 0.271885 -1.631652e-07 0.000000e+00 1.712087e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 84 1265 OD1_Lyso_10 CD1_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1267 OD1_Lyso_10 CD2_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1268 OD1_Lyso_10 CE1_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1269 OD1_Lyso_10 CE2_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1270 OD1_Lyso_10 CZ_Lyso_161 1 5.633800e-03 5.359766e-06 ; 0.313611 1.480461e+00 9.155658e-01 4.561625e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 84 1271 OD1_Lyso_10 OH_Lyso_161 1 9.623333e-04 1.558440e-07 ; 0.233468 1.485597e+00 9.370440e-01 4.952150e-04 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 84 1272 - OD1_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 84 1274 - OD1_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1283 - OD1_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 84 1284 + OD1_Lyso_10 O_Lyso_161 1 0.000000e+00 3.532358e-07 ; 0.289960 -3.532358e-07 0.000000e+00 2.481385e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 84 1274 + OD1_Lyso_10 O1_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 84 1283 + OD1_Lyso_10 O2_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 84 1284 OD2_Lyso_10 OD2_Lyso_10 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 85 - OD2_Lyso_10 C_Lyso_10 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 8.410883e-01 5.177336e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 86 - OD2_Lyso_10 O_Lyso_10 1 0.000000e+00 1.075097e-05 ; 0.385438 -1.075097e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 87 - OD2_Lyso_10 OE1_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 93 - OD2_Lyso_10 OE2_Lyso_11 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 94 - OD2_Lyso_10 O_Lyso_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 96 - OD2_Lyso_10 O_Lyso_12 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 100 - OD2_Lyso_10 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 108 - OD2_Lyso_10 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 119 + OD2_Lyso_10 C_Lyso_10 1 0.000000e+00 2.188057e-06 ; 0.337550 -2.188057e-06 0.000000e+00 5.180515e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 86 + OD2_Lyso_10 O_Lyso_10 1 0.000000e+00 1.010079e-05 ; 0.383439 -1.010079e-05 2.499775e-04 3.814122e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 87 + OD2_Lyso_10 N_Lyso_11 1 0.000000e+00 1.467871e-06 ; 0.326506 -1.467871e-06 0.000000e+00 1.866704e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 88 + OD2_Lyso_10 CA_Lyso_11 1 0.000000e+00 3.624806e-06 ; 0.352052 -3.624806e-06 0.000000e+00 1.443246e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 89 + OD2_Lyso_10 CB_Lyso_11 1 0.000000e+00 1.254261e-06 ; 0.322255 -1.254261e-06 0.000000e+00 2.079516e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 90 + OD2_Lyso_10 CG_Lyso_11 1 0.000000e+00 2.536615e-06 ; 0.341734 -2.536615e-06 0.000000e+00 1.634402e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 91 + OD2_Lyso_10 CD_Lyso_11 1 0.000000e+00 7.288957e-07 ; 0.308003 -7.288957e-07 0.000000e+00 2.577282e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 92 + OD2_Lyso_10 OE1_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 85 93 + OD2_Lyso_10 OE2_Lyso_11 1 0.000000e+00 2.298376e-06 ; 0.338937 -2.298376e-06 0.000000e+00 4.358155e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 85 94 + OD2_Lyso_10 C_Lyso_11 1 0.000000e+00 5.021373e-07 ; 0.298585 -5.021373e-07 0.000000e+00 4.372015e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 95 + OD2_Lyso_10 O_Lyso_11 1 0.000000e+00 9.552024e-06 ; 0.381658 -9.552024e-06 0.000000e+00 1.048398e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 96 + OD2_Lyso_10 N_Lyso_12 1 0.000000e+00 7.337060e-07 ; 0.308172 -7.337060e-07 0.000000e+00 2.540548e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 97 + OD2_Lyso_10 CA_Lyso_12 1 0.000000e+00 2.173282e-06 ; 0.337360 -2.173282e-06 0.000000e+00 2.433183e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 98 + OD2_Lyso_10 C_Lyso_12 1 0.000000e+00 7.651349e-07 ; 0.309251 -7.651349e-07 0.000000e+00 3.672690e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 99 + OD2_Lyso_10 O_Lyso_12 1 0.000000e+00 7.743246e-06 ; 0.375039 -7.743246e-06 0.000000e+00 2.394696e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 100 + OD2_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.809935e-06 ; 0.353517 -3.809935e-06 0.000000e+00 3.443482e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 102 + OD2_Lyso_10 CB_Lyso_13 1 0.000000e+00 1.820895e-06 ; 0.332423 -1.820895e-06 0.000000e+00 5.895212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 103 + OD2_Lyso_10 CG_Lyso_13 1 0.000000e+00 2.690125e-06 ; 0.343411 -2.690125e-06 0.000000e+00 9.869197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 104 + OD2_Lyso_10 CD1_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 105 + OD2_Lyso_10 CD2_Lyso_13 1 0.000000e+00 1.461937e-06 ; 0.326395 -1.461937e-06 0.000000e+00 5.360290e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 106 + OD2_Lyso_10 O_Lyso_13 1 0.000000e+00 4.360163e-06 ; 0.357513 -4.360163e-06 0.000000e+00 6.508357e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 108 + OD2_Lyso_10 CA_Lyso_14 1 0.000000e+00 3.603698e-06 ; 0.351881 -3.603698e-06 0.000000e+00 2.305202e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 110 + OD2_Lyso_10 CB_Lyso_14 1 0.000000e+00 1.788654e-06 ; 0.331928 -1.788654e-06 0.000000e+00 2.704165e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 111 + OD2_Lyso_10 CG_Lyso_14 1 0.000000e+00 1.914491e-06 ; 0.333814 -1.914491e-06 0.000000e+00 4.478850e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 112 + OD2_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.300375e-06 ; 0.338961 -2.300375e-06 0.000000e+00 6.073022e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 85 113 + OD2_Lyso_10 NE_Lyso_14 1 0.000000e+00 4.247356e-07 ; 0.294449 -4.247356e-07 0.000000e+00 2.652207e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 114 + OD2_Lyso_10 CZ_Lyso_14 1 0.000000e+00 7.785703e-07 ; 0.309700 -7.785703e-07 0.000000e+00 4.188057e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 85 115 + OD2_Lyso_10 NH1_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 116 + OD2_Lyso_10 NH2_Lyso_14 1 0.000000e+00 4.540695e-07 ; 0.296092 -4.540695e-07 0.000000e+00 4.346545e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 85 117 + OD2_Lyso_10 O_Lyso_14 1 0.000000e+00 2.469127e-06 ; 0.340967 -2.469127e-06 0.000000e+00 1.607685e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 85 119 + OD2_Lyso_10 CG_Lyso_15 1 0.000000e+00 3.602377e-06 ; 0.351870 -3.602377e-06 0.000000e+00 2.299285e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 85 123 + OD2_Lyso_10 CD1_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 124 + OD2_Lyso_10 CD2_Lyso_15 1 0.000000e+00 1.289990e-06 ; 0.323010 -1.289990e-06 0.000000e+00 2.127602e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 85 125 OD2_Lyso_10 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 127 OD2_Lyso_10 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 136 OD2_Lyso_10 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 144 @@ -13828,7 +14372,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_10 O_Lyso_145 1 1.942681e-02 8.236328e-05 ; 0.402305 1.145538e+00 2.018355e-01 1.156250e-05 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 85 1147 OD2_Lyso_10 O_Lyso_146 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1152 OD2_Lyso_10 O_Lyso_147 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1161 - OD2_Lyso_10 CA_Lyso_148 1 0.000000e+00 5.768374e-06 ; 0.365949 -5.768374e-06 8.997500e-06 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 85 1163 OD2_Lyso_10 CB_Lyso_148 1 1.835555e-02 6.792819e-05 ; 0.393291 1.240008e+00 3.091914e-01 5.724500e-05 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1164 OD2_Lyso_10 CG_Lyso_148 1 1.915513e-03 6.612422e-06 ; 0.388758 1.387234e-01 2.142447e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1165 OD2_Lyso_10 CD_Lyso_148 1 7.007420e-03 8.321293e-06 ; 0.325416 1.475250e+00 8.942759e-01 2.498425e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1166 @@ -13849,20 +14392,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_10 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1224 OD2_Lyso_10 O_Lyso_156 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1228 OD2_Lyso_10 O_Lyso_157 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1235 + OD2_Lyso_10 CH2_Lyso_158 1 0.000000e+00 9.730463e-08 ; 0.260422 -9.730463e-08 0.000000e+00 1.756365e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1247 OD2_Lyso_10 O_Lyso_158 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1249 OD2_Lyso_10 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1254 OD2_Lyso_10 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1255 OD2_Lyso_10 O_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1257 OD2_Lyso_10 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1262 + OD2_Lyso_10 CB_Lyso_161 1 0.000000e+00 1.631652e-07 ; 0.271885 -1.631652e-07 0.000000e+00 1.712087e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 85 1265 OD2_Lyso_10 CD1_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1267 OD2_Lyso_10 CD2_Lyso_161 1 1.069574e-02 3.329213e-05 ; 0.382110 8.590539e-01 1.911563e-01 3.953845e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1268 OD2_Lyso_10 CE1_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1269 OD2_Lyso_10 CE2_Lyso_161 1 3.136976e-03 1.859250e-06 ; 0.289826 1.323198e+00 9.349583e-01 2.378838e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1270 OD2_Lyso_10 CZ_Lyso_161 1 5.633800e-03 5.359766e-06 ; 0.313611 1.480461e+00 9.155658e-01 4.561625e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 85 1271 OD2_Lyso_10 OH_Lyso_161 1 9.623333e-04 1.558440e-07 ; 0.233468 1.485597e+00 9.370440e-01 4.952150e-04 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 85 1272 - OD2_Lyso_10 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 85 1274 - OD2_Lyso_10 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1283 - OD2_Lyso_10 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 85 1284 + OD2_Lyso_10 O_Lyso_161 1 0.000000e+00 3.532358e-07 ; 0.289960 -3.532358e-07 0.000000e+00 2.481385e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 85 1274 + OD2_Lyso_10 O1_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 85 1283 + OD2_Lyso_10 O2_Lyso_162 1 0.000000e+00 7.160497e-07 ; 0.307547 -7.160497e-07 0.000000e+00 2.579952e-03 0.001571 0.001145 1.965819e-06 0.485099 True md_ensemble 85 1284 C_Lyso_10 CG_Lyso_11 1 0.000000e+00 3.702951e-06 ; 0.352679 -3.702951e-06 1.000000e+00 9.996022e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 91 C_Lyso_10 CD_Lyso_11 1 8.149346e-04 1.913384e-06 ; 0.364569 8.677278e-02 7.482613e-01 1.408950e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 86 92 C_Lyso_10 OE1_Lyso_11 1 1.024610e-03 1.976442e-06 ; 0.352821 1.327924e-01 2.186301e-01 1.698116e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 86 93 @@ -13870,7 +14415,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_10 O_Lyso_11 1 0.000000e+00 1.100322e-05 ; 0.386183 -1.100322e-05 7.203281e-01 8.831213e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 96 C_Lyso_10 N_Lyso_12 1 0.000000e+00 5.623162e-06 ; 0.365173 -5.623162e-06 9.905792e-01 9.321058e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 86 97 C_Lyso_10 CA_Lyso_12 1 0.000000e+00 1.472361e-05 ; 0.395671 -1.472361e-05 5.730206e-01 5.056290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 98 - C_Lyso_10 ND2_Lyso_144 1 0.000000e+00 3.543864e-06 ; 0.351390 -3.543864e-06 9.708500e-05 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 86 1134 + C_Lyso_10 C_Lyso_12 1 0.000000e+00 1.270523e-06 ; 0.322601 -1.270523e-06 0.000000e+00 2.357385e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 86 99 + C_Lyso_10 O_Lyso_12 1 0.000000e+00 5.442003e-07 ; 0.300594 -5.442003e-07 0.000000e+00 4.121812e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 100 + C_Lyso_10 N_Lyso_13 1 0.000000e+00 6.532294e-07 ; 0.305203 -6.532294e-07 0.000000e+00 1.112326e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 86 101 + C_Lyso_10 CA_Lyso_13 1 0.000000e+00 6.039533e-06 ; 0.367353 -6.039533e-06 0.000000e+00 1.616003e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 86 102 + C_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.329994e-06 ; 0.349572 -3.329994e-06 0.000000e+00 1.790458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 103 + C_Lyso_10 CG_Lyso_13 1 0.000000e+00 8.145523e-06 ; 0.376626 -8.145523e-06 0.000000e+00 2.690990e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 86 104 + C_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.497860e-06 ; 0.341296 -2.497860e-06 0.000000e+00 1.263585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 86 105 + C_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.497860e-06 ; 0.341296 -2.497860e-06 0.000000e+00 1.263585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 86 106 + C_Lyso_10 O_Lyso_13 1 0.000000e+00 8.629169e-07 ; 0.312366 -8.629169e-07 0.000000e+00 1.915297e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 86 108 + C_Lyso_10 CG_Lyso_14 1 0.000000e+00 6.340481e-06 ; 0.368845 -6.340481e-06 0.000000e+00 1.450622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 112 + C_Lyso_10 CD_Lyso_14 1 0.000000e+00 6.401090e-06 ; 0.369137 -6.401090e-06 0.000000e+00 1.544340e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 86 113 C_Lyso_10 CA_Lyso_145 1 2.052562e-02 2.919966e-04 ; 0.492244 3.607071e-01 5.836590e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 86 1138 C_Lyso_10 CB_Lyso_145 1 2.910632e-02 2.396126e-04 ; 0.449352 8.839037e-01 6.194472e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 86 1139 C_Lyso_10 CG_Lyso_145 1 3.198733e-02 2.681116e-04 ; 0.450702 9.540708e-01 8.503203e-02 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 86 1140 @@ -13891,8 +14446,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_11 1 0.000000e+00 2.567435e-05 ; 0.414437 -2.567435e-05 9.798001e-01 8.533204e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 96 O_Lyso_10 N_Lyso_12 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.834147e-01 5.764468e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 87 97 O_Lyso_10 CA_Lyso_12 1 0.000000e+00 3.008369e-05 ; 0.419947 -3.008369e-05 9.767905e-03 2.908657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 98 - O_Lyso_10 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 100 - O_Lyso_10 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 108 + O_Lyso_10 C_Lyso_12 1 0.000000e+00 4.481560e-07 ; 0.295769 -4.481560e-07 0.000000e+00 2.756964e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 99 + O_Lyso_10 O_Lyso_12 1 0.000000e+00 9.223297e-06 ; 0.380546 -9.223297e-06 0.000000e+00 1.201322e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 100 + O_Lyso_10 N_Lyso_13 1 0.000000e+00 4.599332e-07 ; 0.296409 -4.599332e-07 0.000000e+00 1.638552e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 87 101 + O_Lyso_10 CA_Lyso_13 1 0.000000e+00 3.004538e-06 ; 0.346589 -3.004538e-06 0.000000e+00 2.192142e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 87 102 + O_Lyso_10 CB_Lyso_13 1 0.000000e+00 3.253666e-06 ; 0.348897 -3.253666e-06 0.000000e+00 2.278258e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 103 + O_Lyso_10 CG_Lyso_13 1 0.000000e+00 6.587928e-06 ; 0.370023 -6.587928e-06 0.000000e+00 2.770410e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 87 104 + O_Lyso_10 CD1_Lyso_13 1 0.000000e+00 2.789470e-06 ; 0.344450 -2.789470e-06 0.000000e+00 1.529484e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 87 105 + O_Lyso_10 CD2_Lyso_13 1 0.000000e+00 2.789470e-06 ; 0.344450 -2.789470e-06 0.000000e+00 1.529484e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 87 106 + O_Lyso_10 C_Lyso_13 1 0.000000e+00 8.916576e-07 ; 0.313220 -8.916576e-07 0.000000e+00 2.404302e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 107 + O_Lyso_10 O_Lyso_13 1 0.000000e+00 6.370969e-06 ; 0.368992 -6.370969e-06 0.000000e+00 1.613422e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 87 108 + O_Lyso_10 CG_Lyso_14 1 0.000000e+00 2.182976e-06 ; 0.337485 -2.182976e-06 0.000000e+00 2.480230e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 112 + O_Lyso_10 CD_Lyso_14 1 0.000000e+00 2.156225e-06 ; 0.337138 -2.156225e-06 0.000000e+00 2.273960e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 87 113 + O_Lyso_10 CZ_Lyso_14 1 0.000000e+00 8.345299e-07 ; 0.311497 -8.345299e-07 0.000000e+00 1.530025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 87 115 O_Lyso_10 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 119 O_Lyso_10 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 127 O_Lyso_10 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 136 @@ -14066,7 +14632,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1121 O_Lyso_10 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1128 O_Lyso_10 OD1_Lyso_144 1 4.075398e-03 1.482130e-05 ; 0.392150 2.801520e-01 4.057072e-03 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 87 1133 - O_Lyso_10 ND2_Lyso_144 1 0.000000e+00 8.961636e-07 ; 0.313352 -8.961636e-07 6.475000e-04 0.000000e+00 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 87 1134 O_Lyso_10 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1136 O_Lyso_10 CA_Lyso_145 1 9.076522e-03 6.827425e-05 ; 0.442646 3.016629e-01 4.470847e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 87 1138 O_Lyso_10 CB_Lyso_145 1 1.159618e-02 4.018040e-05 ; 0.389000 8.366732e-01 5.004932e-02 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 87 1139 @@ -14079,7 +14644,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_10 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1147 O_Lyso_10 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1152 O_Lyso_10 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1161 - O_Lyso_10 CZ_Lyso_148 1 0.000000e+00 9.153005e-07 ; 0.313904 -9.153005e-07 5.554700e-04 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 87 1168 O_Lyso_10 NH1_Lyso_148 1 7.861653e-03 1.516581e-05 ; 0.352824 1.018831e+00 1.139095e-01 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 87 1169 O_Lyso_10 NH2_Lyso_148 1 7.861653e-03 1.516581e-05 ; 0.352824 1.018831e+00 1.139095e-01 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 87 1170 O_Lyso_10 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 87 1172 @@ -14105,11 +14669,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_11 OE2_Lyso_11 1 6.219098e-04 8.962832e-07 ; 0.336088 1.078821e-01 2.845010e-01 3.568747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 88 94 N_Lyso_11 CA_Lyso_12 1 0.000000e+00 2.705546e-06 ; 0.343575 -2.705546e-06 9.979047e-01 9.669043e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 98 N_Lyso_11 C_Lyso_12 1 0.000000e+00 7.794887e-07 ; 0.309731 -7.794887e-07 1.649427e-03 3.379963e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 88 99 - N_Lyso_11 O_Lyso_12 1 0.000000e+00 3.215380e-07 ; 0.287697 -3.215380e-07 8.252525e-04 3.203509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 88 100 - N_Lyso_11 CG1_Lyso_29 1 0.000000e+00 6.807324e-06 ; 0.371035 -6.807324e-06 5.475000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 240 - N_Lyso_11 CD_Lyso_29 1 0.000000e+00 2.751218e-06 ; 0.344054 -2.751218e-06 1.412667e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 242 + N_Lyso_11 O_Lyso_12 1 0.000000e+00 2.806543e-07 ; 0.284455 -2.806543e-07 8.252525e-04 3.203509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 88 100 + N_Lyso_11 N_Lyso_13 1 0.000000e+00 3.935004e-07 ; 0.292581 -3.935004e-07 0.000000e+00 1.618881e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 88 101 + N_Lyso_11 CA_Lyso_13 1 0.000000e+00 2.682073e-06 ; 0.343325 -2.682073e-06 0.000000e+00 9.661477e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 88 102 + N_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.185514e-06 ; 0.320744 -1.185514e-06 0.000000e+00 6.989827e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 88 103 + N_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.872375e-06 ; 0.353996 -3.872375e-06 0.000000e+00 1.683665e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 88 104 + N_Lyso_11 CD1_Lyso_13 1 0.000000e+00 2.957854e-06 ; 0.346137 -2.957854e-06 0.000000e+00 2.405865e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 105 + N_Lyso_11 CD2_Lyso_13 1 0.000000e+00 2.957854e-06 ; 0.346137 -2.957854e-06 0.000000e+00 2.405865e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 88 106 N_Lyso_11 CD_Lyso_145 1 1.326689e-02 8.928722e-05 ; 0.434514 4.928209e-01 1.059737e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 88 1141 - N_Lyso_11 NE_Lyso_145 1 0.000000e+00 1.138111e-06 ; 0.319655 -1.138111e-06 1.499050e-04 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1142 N_Lyso_11 CZ_Lyso_145 1 9.282955e-03 3.957628e-05 ; 0.402678 5.443491e-01 1.337306e-02 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 88 1143 N_Lyso_11 NH1_Lyso_145 1 8.465596e-03 2.536536e-05 ; 0.379691 7.063405e-01 2.778763e-02 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1144 N_Lyso_11 NH2_Lyso_145 1 8.465596e-03 2.536536e-05 ; 0.379691 7.063405e-01 2.778763e-02 0.000000e+00 0.001571 0.001145 8.752940e-07 0.453469 True md_ensemble 88 1145 @@ -14119,13 +14686,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_11 O_Lyso_12 1 0.000000e+00 3.886816e-06 ; 0.354106 -3.886816e-06 9.934013e-01 6.625088e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 100 CA_Lyso_11 N_Lyso_13 1 0.000000e+00 1.167171e-04 ; 0.470177 -1.167171e-04 2.331984e-02 3.583751e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 101 CA_Lyso_11 CA_Lyso_13 1 0.000000e+00 8.326272e-04 ; 0.553823 -8.326272e-04 2.781398e-02 3.572412e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 102 - CA_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.569601e-05 ; 0.414466 -2.569601e-05 1.993300e-04 1.473250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 112 + CA_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.697109e-05 ; 0.416142 -2.697109e-05 0.000000e+00 1.929481e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 103 + CA_Lyso_11 CG_Lyso_13 1 0.000000e+00 6.178259e-05 ; 0.445901 -6.178259e-05 0.000000e+00 1.696394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 104 + CA_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.709467e-05 ; 0.400625 -1.709467e-05 0.000000e+00 4.327772e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 105 + CA_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.709467e-05 ; 0.400625 -1.709467e-05 0.000000e+00 4.327772e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 106 + CA_Lyso_11 C_Lyso_13 1 0.000000e+00 7.022422e-06 ; 0.371998 -7.022422e-06 0.000000e+00 3.184928e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 107 + CA_Lyso_11 O_Lyso_13 1 0.000000e+00 2.653220e-06 ; 0.343016 -2.653220e-06 0.000000e+00 4.084000e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 108 + CA_Lyso_11 N_Lyso_14 1 0.000000e+00 8.761349e-06 ; 0.378920 -8.761349e-06 0.000000e+00 4.014482e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 109 + CA_Lyso_11 CA_Lyso_14 1 0.000000e+00 2.663873e-05 ; 0.415712 -2.663873e-05 0.000000e+00 1.182693e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 110 + CA_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.310817e-05 ; 0.391858 -1.310817e-05 0.000000e+00 9.062827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 111 + CA_Lyso_11 CG_Lyso_14 1 0.000000e+00 1.607750e-05 ; 0.398582 -1.607750e-05 1.993300e-04 1.473250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 112 CA_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.365054e-05 ; 0.393184 -1.365054e-05 2.005195e-03 1.171086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 113 CA_Lyso_11 NE_Lyso_14 1 0.000000e+00 9.563472e-05 ; 0.462436 -9.563472e-05 6.183777e-03 3.723780e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 114 CA_Lyso_11 CZ_Lyso_14 1 6.420097e-03 6.520279e-05 ; 0.465358 1.580363e-01 1.246022e-01 5.954160e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 115 CA_Lyso_11 NH1_Lyso_14 1 3.567982e-03 1.601702e-05 ; 0.406156 1.987026e-01 2.336385e-01 5.104955e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 116 CA_Lyso_11 NH2_Lyso_14 1 3.567982e-03 1.601702e-05 ; 0.406156 1.987026e-01 2.336385e-01 5.104955e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 117 - CA_Lyso_11 CZ_Lyso_18 1 0.000000e+00 1.524940e-05 ; 0.396830 -1.524940e-05 4.788825e-04 1.544025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 153 + CA_Lyso_11 O_Lyso_14 1 0.000000e+00 4.241934e-06 ; 0.356695 -4.241934e-06 0.000000e+00 1.656267e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 89 119 + CA_Lyso_11 CB_Lyso_15 1 0.000000e+00 3.287535e-05 ; 0.423064 -3.287535e-05 0.000000e+00 1.792472e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 122 + CA_Lyso_11 CG_Lyso_15 1 0.000000e+00 2.463620e-05 ; 0.413014 -2.463620e-05 0.000000e+00 7.117817e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 123 + CA_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.051841e-05 ; 0.384736 -1.051841e-05 0.000000e+00 5.860605e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 124 + CA_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.051841e-05 ; 0.384736 -1.051841e-05 0.000000e+00 5.860605e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 89 125 + CA_Lyso_11 CD_Lyso_16 1 0.000000e+00 3.201237e-05 ; 0.422127 -3.201237e-05 0.000000e+00 1.500990e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 132 + CA_Lyso_11 CE_Lyso_16 1 0.000000e+00 3.465407e-05 ; 0.424926 -3.465407e-05 0.000000e+00 2.584135e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 133 + CA_Lyso_11 NZ_Lyso_16 1 0.000000e+00 1.393101e-05 ; 0.393851 -1.393101e-05 0.000000e+00 2.246097e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 89 134 CA_Lyso_11 OH_Lyso_18 1 4.349880e-03 3.408961e-05 ; 0.445681 1.387627e-01 2.080967e-02 4.208475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 89 154 CA_Lyso_11 CA_Lyso_29 1 1.496995e-02 2.313093e-04 ; 0.499071 2.422074e-01 1.523176e-01 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 238 CA_Lyso_11 CB_Lyso_29 1 2.917876e-02 7.531006e-04 ; 0.543623 2.826316e-01 3.315690e-01 7.046250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 89 239 @@ -14135,9 +14718,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_11 C_Lyso_29 1 8.321150e-03 8.444592e-05 ; 0.465299 2.049878e-01 7.442291e-02 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 243 CA_Lyso_11 N_Lyso_30 1 6.282363e-03 4.904916e-05 ; 0.445401 2.011659e-01 6.914608e-02 2.499000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 89 245 CA_Lyso_11 CA_Lyso_30 1 1.000233e-02 1.161166e-04 ; 0.475845 2.154011e-01 9.093479e-02 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 89 246 - CA_Lyso_11 C_Lyso_30 1 0.000000e+00 2.453629e-05 ; 0.412874 -2.453629e-05 4.555000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 89 247 - CA_Lyso_11 CB_Lyso_145 1 0.000000e+00 5.343031e-05 ; 0.440537 -5.343031e-05 1.149500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1139 - CA_Lyso_11 CG_Lyso_145 1 0.000000e+00 4.494444e-05 ; 0.434233 -4.494444e-05 6.998500e-05 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1140 CA_Lyso_11 CD_Lyso_145 1 7.203487e-02 1.361999e-03 ; 0.516146 9.524644e-01 8.441757e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 89 1141 CA_Lyso_11 NE_Lyso_145 1 1.471838e-02 1.570567e-04 ; 0.469209 3.448287e-01 5.432830e-03 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 89 1142 CA_Lyso_11 CZ_Lyso_145 1 4.185469e-02 4.347335e-04 ; 0.467104 1.007407e+00 1.081835e-01 2.652500e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 89 1143 @@ -14146,16 +14726,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.173143e-05 ; 0.388251 -1.173143e-05 9.999862e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 98 CB_Lyso_11 C_Lyso_12 1 0.000000e+00 4.287310e-06 ; 0.357011 -4.287310e-06 9.260661e-01 4.767234e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 99 CB_Lyso_11 O_Lyso_12 1 0.000000e+00 1.039773e-06 ; 0.317257 -1.039773e-06 8.434794e-01 2.868012e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 100 - CB_Lyso_11 N_Lyso_13 1 0.000000e+00 3.937979e-06 ; 0.354492 -3.937979e-06 7.670100e-04 1.566415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 101 + CB_Lyso_11 N_Lyso_13 1 0.000000e+00 3.583708e-06 ; 0.351718 -3.583708e-06 7.670100e-04 1.566415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 101 CB_Lyso_11 CA_Lyso_13 1 0.000000e+00 4.824163e-04 ; 0.529198 -4.824163e-04 7.892190e-03 1.595398e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 102 + CB_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.372474e-05 ; 0.393362 -1.372474e-05 0.000000e+00 9.522510e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 103 + CB_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.514465e-05 ; 0.425424 -3.514465e-05 0.000000e+00 8.913783e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 104 + CB_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.019289e-05 ; 0.383729 -1.019289e-05 0.000000e+00 3.632641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 105 + CB_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.019289e-05 ; 0.383729 -1.019289e-05 0.000000e+00 3.632641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 106 + CB_Lyso_11 C_Lyso_13 1 0.000000e+00 3.605562e-06 ; 0.351896 -3.605562e-06 0.000000e+00 2.924279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 107 + CB_Lyso_11 O_Lyso_13 1 0.000000e+00 2.496186e-06 ; 0.341277 -2.496186e-06 0.000000e+00 4.218600e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 108 + CB_Lyso_11 N_Lyso_14 1 0.000000e+00 4.234016e-06 ; 0.356639 -4.234016e-06 0.000000e+00 3.889340e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 109 + CB_Lyso_11 CA_Lyso_14 1 0.000000e+00 1.496703e-05 ; 0.396212 -1.496703e-05 0.000000e+00 1.369320e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 110 + CB_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.130689e-05 ; 0.387060 -1.130689e-05 0.000000e+00 9.252975e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 111 + CB_Lyso_11 CG_Lyso_14 1 0.000000e+00 1.007679e-05 ; 0.383363 -1.007679e-05 0.000000e+00 1.348880e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 112 CB_Lyso_11 CD_Lyso_14 1 0.000000e+00 8.724770e-06 ; 0.378788 -8.724770e-06 1.609102e-03 1.167237e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 113 CB_Lyso_11 NE_Lyso_14 1 0.000000e+00 3.762603e-06 ; 0.353149 -3.762603e-06 2.961927e-03 3.455015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 114 CB_Lyso_11 CZ_Lyso_14 1 3.551809e-03 2.294838e-05 ; 0.431569 1.374318e-01 9.179732e-02 6.521033e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 115 CB_Lyso_11 NH1_Lyso_14 1 1.007298e-03 1.929544e-06 ; 0.352411 1.314622e-01 1.170466e-01 9.326805e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 116 CB_Lyso_11 NH2_Lyso_14 1 1.007298e-03 1.929544e-06 ; 0.352411 1.314622e-01 1.170466e-01 9.326805e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 117 - CB_Lyso_11 CZ_Lyso_18 1 0.000000e+00 8.635236e-06 ; 0.378462 -8.635236e-06 1.337500e-04 2.660625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 153 + CB_Lyso_11 O_Lyso_14 1 0.000000e+00 2.055973e-06 ; 0.335803 -2.055973e-06 0.000000e+00 1.642337e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 119 + CB_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.213779e-05 ; 0.389354 -1.213779e-05 0.000000e+00 6.215025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 123 + CB_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.376641e-05 ; 0.393461 -1.376641e-05 0.000000e+00 5.161245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 124 + CB_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.376641e-05 ; 0.393461 -1.376641e-05 0.000000e+00 5.161245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 90 125 + CB_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.622818e-05 ; 0.398892 -1.622818e-05 0.000000e+00 2.013208e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 133 + CB_Lyso_11 NZ_Lyso_16 1 0.000000e+00 6.694222e-06 ; 0.370517 -6.694222e-06 0.000000e+00 2.097187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 90 134 CB_Lyso_11 OH_Lyso_18 1 3.637686e-03 1.808104e-05 ; 0.413111 1.829646e-01 4.871461e-02 3.153275e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 90 154 - CB_Lyso_11 C_Lyso_28 1 0.000000e+00 6.394168e-06 ; 0.369104 -6.394168e-06 1.354007e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 235 CB_Lyso_11 CA_Lyso_29 1 6.024722e-03 2.944937e-05 ; 0.411961 3.081329e-01 5.416110e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 238 CB_Lyso_11 CB_Lyso_29 1 1.076367e-02 9.055866e-05 ; 0.450985 3.198383e-01 6.784365e-01 5.854750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 90 239 CB_Lyso_11 CG1_Lyso_29 1 7.209540e-03 4.651769e-05 ; 0.431471 2.793424e-01 3.112336e-01 1.679000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 240 @@ -14166,9 +14760,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_11 N_Lyso_30 1 1.299309e-03 1.860863e-06 ; 0.335738 2.268039e-01 1.132462e-01 2.501250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 90 245 CB_Lyso_11 CA_Lyso_30 1 2.098920e-03 4.818740e-06 ; 0.363209 2.285590e-01 1.171361e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 90 246 CB_Lyso_11 C_Lyso_30 1 4.376739e-03 4.166422e-05 ; 0.460365 1.149418e-01 1.315816e-02 3.692500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 247 - CB_Lyso_11 O_Lyso_30 1 0.000000e+00 3.703332e-06 ; 0.352682 -3.703332e-06 6.020000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 90 248 - CB_Lyso_11 CE1_Lyso_67 1 0.000000e+00 7.435222e-06 ; 0.373773 -7.435222e-06 4.619675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 525 - CB_Lyso_11 CE2_Lyso_67 1 0.000000e+00 7.435222e-06 ; 0.373773 -7.435222e-06 4.619675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 90 526 CB_Lyso_11 CE1_Lyso_104 1 3.275703e-03 2.168107e-05 ; 0.433307 1.237282e-01 2.002205e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 810 CB_Lyso_11 CE2_Lyso_104 1 3.275703e-03 2.168107e-05 ; 0.433307 1.237282e-01 2.002205e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 811 CB_Lyso_11 CZ_Lyso_104 1 3.709958e-03 3.156560e-05 ; 0.451829 1.090094e-01 1.873480e-03 2.201075e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 90 812 @@ -14182,11 +14773,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 CA_Lyso_12 1 0.000000e+00 3.925766e-05 ; 0.429365 -3.925766e-05 2.235604e-01 5.509518e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 98 CG_Lyso_11 C_Lyso_12 1 0.000000e+00 2.371702e-05 ; 0.411707 -2.371702e-05 1.040091e-01 2.021869e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 99 CG_Lyso_11 O_Lyso_12 1 0.000000e+00 1.528691e-05 ; 0.396911 -1.528691e-05 1.224485e-01 1.670898e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 100 - CG_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.305352e-05 ; 0.391721 -1.305352e-05 7.847575e-04 1.516305e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 113 - CG_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.367409e-06 ; 0.357563 -4.367409e-06 1.332558e-03 4.560760e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 114 + CG_Lyso_11 N_Lyso_13 1 0.000000e+00 4.400501e-06 ; 0.357788 -4.400501e-06 0.000000e+00 5.259521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 101 + CG_Lyso_11 CA_Lyso_13 1 0.000000e+00 3.188136e-05 ; 0.421983 -3.188136e-05 0.000000e+00 8.279942e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 102 + CG_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.871632e-05 ; 0.403662 -1.871632e-05 0.000000e+00 5.573907e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 103 + CG_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.425202e-05 ; 0.424513 -3.425202e-05 0.000000e+00 6.858638e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 104 + CG_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.125200e-05 ; 0.386903 -1.125200e-05 0.000000e+00 1.892637e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 105 + CG_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.125200e-05 ; 0.386903 -1.125200e-05 0.000000e+00 1.892637e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 106 + CG_Lyso_11 C_Lyso_13 1 0.000000e+00 3.932949e-06 ; 0.354454 -3.932949e-06 0.000000e+00 2.173058e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 107 + CG_Lyso_11 O_Lyso_13 1 0.000000e+00 3.154284e-06 ; 0.347997 -3.154284e-06 0.000000e+00 2.787491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 108 + CG_Lyso_11 N_Lyso_14 1 0.000000e+00 4.085703e-06 ; 0.355581 -4.085703e-06 0.000000e+00 2.987035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 109 + CG_Lyso_11 CA_Lyso_14 1 0.000000e+00 1.766471e-05 ; 0.401722 -1.766471e-05 0.000000e+00 1.327129e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 110 + CG_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.090507e-05 ; 0.385895 -1.090507e-05 0.000000e+00 1.016744e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 111 + CG_Lyso_11 CG_Lyso_14 1 0.000000e+00 9.940626e-06 ; 0.382929 -9.940626e-06 0.000000e+00 1.558430e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 112 + CG_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.161962e-05 ; 0.387941 -1.161962e-05 7.847575e-04 1.516305e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 113 + CG_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.323494e-06 ; 0.357262 -4.323494e-06 1.332558e-03 4.560760e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 114 CG_Lyso_11 CZ_Lyso_14 1 2.659209e-03 1.594151e-05 ; 0.426216 1.108959e-01 6.698090e-02 7.928610e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 115 CG_Lyso_11 NH1_Lyso_14 1 6.225983e-04 9.591329e-07 ; 0.339843 1.010362e-01 8.123952e-02 1.162547e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 116 CG_Lyso_11 NH2_Lyso_14 1 6.225983e-04 9.591329e-07 ; 0.339843 1.010362e-01 8.123952e-02 1.162547e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 117 + CG_Lyso_11 O_Lyso_14 1 0.000000e+00 2.026027e-06 ; 0.335393 -2.026027e-06 0.000000e+00 1.490213e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 119 + CG_Lyso_11 CB_Lyso_15 1 0.000000e+00 1.603278e-05 ; 0.398490 -1.603278e-05 0.000000e+00 1.853220e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 122 + CG_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.452566e-05 ; 0.395225 -1.452566e-05 0.000000e+00 7.882525e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 123 + CG_Lyso_11 CD1_Lyso_15 1 0.000000e+00 9.234485e-06 ; 0.380584 -9.234485e-06 0.000000e+00 6.794595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 124 + CG_Lyso_11 CD2_Lyso_15 1 0.000000e+00 9.234485e-06 ; 0.380584 -9.234485e-06 0.000000e+00 6.794595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 91 125 + CG_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.587128e-05 ; 0.398154 -1.587128e-05 0.000000e+00 1.730635e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 132 + CG_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.723945e-05 ; 0.400907 -1.723945e-05 0.000000e+00 3.090305e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 133 + CG_Lyso_11 NZ_Lyso_16 1 0.000000e+00 6.976481e-06 ; 0.371795 -6.976481e-06 0.000000e+00 2.807472e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 91 134 CG_Lyso_11 OH_Lyso_18 1 2.678846e-03 1.644264e-05 ; 0.427895 1.091099e-01 1.176136e-02 5.081025e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 91 154 CG_Lyso_11 CA_Lyso_29 1 1.005024e-02 8.884143e-05 ; 0.454716 2.842349e-01 3.419576e-01 4.564250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 238 CG_Lyso_11 CB_Lyso_29 1 1.459693e-02 1.765210e-04 ; 0.479096 3.017634e-01 4.791347e-01 9.999250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 91 239 @@ -14198,8 +14809,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 N_Lyso_30 1 2.140976e-03 4.925647e-06 ; 0.363336 2.326486e-01 1.267265e-01 2.501750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 91 245 CG_Lyso_11 CA_Lyso_30 1 2.005373e-03 4.188496e-06 ; 0.357528 2.400337e-01 1.460780e-01 5.002250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 91 246 CG_Lyso_11 C_Lyso_30 1 6.158177e-03 5.202877e-05 ; 0.451300 1.822220e-01 4.802348e-02 2.487750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 91 247 - CG_Lyso_11 O_Lyso_30 1 0.000000e+00 2.050306e-06 ; 0.335726 -2.050306e-06 1.287612e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 91 248 - CG_Lyso_11 CA_Lyso_104 1 0.000000e+00 4.283188e-05 ; 0.432495 -4.283188e-05 1.097250e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 91 805 CG_Lyso_11 CB_Lyso_104 1 8.705553e-03 1.187227e-04 ; 0.488791 1.595875e-01 2.354067e-03 3.246150e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 806 CG_Lyso_11 CG_Lyso_104 1 9.518824e-03 9.788135e-05 ; 0.466322 2.314230e-01 3.255882e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 807 CG_Lyso_11 CD1_Lyso_104 1 4.505004e-03 1.650734e-05 ; 0.392642 3.073641e-01 4.587417e-03 3.362350e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 808 @@ -14207,7 +14816,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_11 CE1_Lyso_104 1 8.122982e-03 1.669134e-05 ; 0.356557 9.882794e-01 1.153774e-01 1.331607e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 810 CG_Lyso_11 CE2_Lyso_104 1 8.122982e-03 1.669134e-05 ; 0.356557 9.882794e-01 1.153774e-01 1.331607e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 811 CG_Lyso_11 CZ_Lyso_104 1 1.636857e-02 7.900410e-05 ; 0.411093 8.478361e-01 6.654158e-02 1.447835e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 91 812 - CG_Lyso_11 CG_Lyso_105 1 0.000000e+00 2.058354e-05 ; 0.406874 -2.058354e-05 1.199125e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 818 CG_Lyso_11 CG_Lyso_145 1 2.733446e-02 3.970416e-04 ; 0.493955 4.704625e-01 9.579865e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 1140 CG_Lyso_11 CD_Lyso_145 1 3.752062e-02 2.859889e-04 ; 0.443622 1.230640e+00 2.963862e-01 7.375000e-07 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 91 1141 CG_Lyso_11 NE_Lyso_145 1 2.091214e-02 1.017385e-04 ; 0.411637 1.074611e+00 1.465311e-01 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 91 1142 @@ -14218,42 +14826,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_11 O_Lyso_11 1 0.000000e+00 2.914234e-07 ; 0.285349 -2.914234e-07 3.044886e-01 1.245317e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 96 CD_Lyso_11 N_Lyso_12 1 0.000000e+00 1.197468e-05 ; 0.388916 -1.197468e-05 5.554334e-02 1.134369e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 97 CD_Lyso_11 CA_Lyso_12 1 0.000000e+00 4.878004e-05 ; 0.437207 -4.878004e-05 5.569945e-03 2.419163e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 98 - CD_Lyso_11 O_Lyso_12 1 0.000000e+00 8.241166e-07 ; 0.311171 -8.241166e-07 1.000075e-04 3.045308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 100 - CD_Lyso_11 NE_Lyso_14 1 0.000000e+00 2.611287e-06 ; 0.342561 -2.611287e-06 3.691000e-05 4.420485e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 114 + CD_Lyso_11 C_Lyso_12 1 0.000000e+00 3.021882e-06 ; 0.346755 -3.021882e-06 0.000000e+00 4.183057e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 99 + CD_Lyso_11 O_Lyso_12 1 0.000000e+00 4.869225e-07 ; 0.297821 -4.869225e-07 1.000075e-04 3.045308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 100 + CD_Lyso_11 N_Lyso_13 1 0.000000e+00 1.792785e-06 ; 0.331992 -1.792785e-06 0.000000e+00 4.953222e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 101 + CD_Lyso_11 CA_Lyso_13 1 0.000000e+00 7.279315e-06 ; 0.373113 -7.279315e-06 0.000000e+00 2.015704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 102 + CD_Lyso_11 CB_Lyso_13 1 0.000000e+00 5.028356e-06 ; 0.361786 -5.028356e-06 0.000000e+00 2.536851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 103 + CD_Lyso_11 CG_Lyso_13 1 0.000000e+00 9.889439e-06 ; 0.382764 -9.889439e-06 0.000000e+00 3.225509e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 104 + CD_Lyso_11 CD1_Lyso_13 1 0.000000e+00 3.256465e-06 ; 0.348922 -3.256465e-06 0.000000e+00 1.136577e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 105 + CD_Lyso_11 CD2_Lyso_13 1 0.000000e+00 3.256465e-06 ; 0.348922 -3.256465e-06 0.000000e+00 1.136577e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 106 + CD_Lyso_11 C_Lyso_13 1 0.000000e+00 3.001588e-06 ; 0.346561 -3.001588e-06 0.000000e+00 3.974695e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 107 + CD_Lyso_11 O_Lyso_13 1 0.000000e+00 5.152745e-07 ; 0.299229 -5.152745e-07 0.000000e+00 1.219563e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 108 + CD_Lyso_11 CA_Lyso_14 1 0.000000e+00 5.412178e-06 ; 0.364011 -5.412178e-06 0.000000e+00 6.463422e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 110 + CD_Lyso_11 CB_Lyso_14 1 0.000000e+00 3.074700e-06 ; 0.347256 -3.074700e-06 0.000000e+00 6.177960e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 111 + CD_Lyso_11 CG_Lyso_14 1 0.000000e+00 4.161831e-06 ; 0.356129 -4.161831e-06 0.000000e+00 1.065541e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 112 + CD_Lyso_11 CD_Lyso_14 1 0.000000e+00 4.337223e-06 ; 0.357356 -4.337223e-06 0.000000e+00 1.274454e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 113 + CD_Lyso_11 NE_Lyso_14 1 0.000000e+00 1.766555e-06 ; 0.331584 -1.766555e-06 3.691000e-05 4.420485e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 114 CD_Lyso_11 CZ_Lyso_14 1 1.778554e-03 6.711295e-06 ; 0.394569 1.178332e-01 7.114127e-02 7.368737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 115 CD_Lyso_11 NH1_Lyso_14 1 2.993500e-04 1.991616e-07 ; 0.295464 1.124845e-01 9.874058e-02 1.133615e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 116 CD_Lyso_11 NH2_Lyso_14 1 2.993500e-04 1.991616e-07 ; 0.295464 1.124845e-01 9.874058e-02 1.133615e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 117 - CD_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.962793e-06 ; 0.354677 -3.962793e-06 4.644500e-05 4.020725e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 153 + CD_Lyso_11 CB_Lyso_15 1 0.000000e+00 6.552380e-06 ; 0.369857 -6.552380e-06 0.000000e+00 1.805555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 122 + CD_Lyso_11 CG_Lyso_15 1 0.000000e+00 5.698792e-06 ; 0.365580 -5.698792e-06 0.000000e+00 8.069262e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 123 + CD_Lyso_11 CD1_Lyso_15 1 0.000000e+00 3.011281e-06 ; 0.346654 -3.011281e-06 0.000000e+00 7.592907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 124 + CD_Lyso_11 CD2_Lyso_15 1 0.000000e+00 3.011281e-06 ; 0.346654 -3.011281e-06 0.000000e+00 7.592907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 125 + CD_Lyso_11 CD_Lyso_16 1 0.000000e+00 6.678099e-06 ; 0.370443 -6.678099e-06 0.000000e+00 2.055925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 132 + CD_Lyso_11 CE_Lyso_16 1 0.000000e+00 7.165160e-06 ; 0.372622 -7.165160e-06 0.000000e+00 3.400160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 133 + CD_Lyso_11 NZ_Lyso_16 1 0.000000e+00 2.915463e-06 ; 0.345721 -2.915463e-06 0.000000e+00 3.210810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 92 134 + CD_Lyso_11 CD_Lyso_17 1 0.000000e+00 4.745186e-06 ; 0.360043 -4.745186e-06 0.000000e+00 1.479430e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 142 CD_Lyso_11 OH_Lyso_18 1 8.029989e-04 2.072211e-06 ; 0.370356 7.779217e-02 6.437785e-03 5.408225e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 92 154 - CD_Lyso_11 CG_Lyso_20 1 0.000000e+00 3.041604e-06 ; 0.346943 -3.041604e-06 4.722800e-04 2.501000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 169 - CD_Lyso_11 OD1_Lyso_20 1 0.000000e+00 7.845827e-07 ; 0.309899 -7.845827e-07 4.674400e-04 1.770000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 92 170 - CD_Lyso_11 OD2_Lyso_20 1 0.000000e+00 7.845827e-07 ; 0.309899 -7.845827e-07 4.674400e-04 1.770000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 92 171 CD_Lyso_11 CA_Lyso_29 1 7.826045e-03 9.591155e-05 ; 0.480162 1.596444e-01 3.110095e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 238 CD_Lyso_11 CB_Lyso_29 1 6.426649e-03 7.294449e-05 ; 0.474061 1.415522e-01 2.195722e-02 3.210750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 92 239 - CD_Lyso_11 CG1_Lyso_29 1 0.000000e+00 9.607332e-06 ; 0.381842 -9.607332e-06 4.900250e-05 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 240 CD_Lyso_11 CG2_Lyso_29 1 2.284137e-03 5.393898e-06 ; 0.364919 2.418140e-01 1.511690e-01 6.443250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 241 - CD_Lyso_11 CD_Lyso_29 1 0.000000e+00 5.447874e-06 ; 0.364210 -5.447874e-06 5.305225e-04 2.848250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 92 242 CD_Lyso_11 C_Lyso_29 1 3.311882e-03 1.628796e-05 ; 0.412381 1.683539e-01 3.677546e-02 2.389750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 243 CD_Lyso_11 O_Lyso_29 1 9.300003e-04 2.875545e-06 ; 0.381686 7.519449e-02 6.123895e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 92 244 CD_Lyso_11 N_Lyso_30 1 2.400549e-03 7.311922e-06 ; 0.380733 1.970287e-01 6.385471e-02 2.501750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 92 245 CD_Lyso_11 CA_Lyso_30 1 1.573175e-03 2.677419e-06 ; 0.345533 2.310881e-01 1.229777e-01 4.998000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 92 246 CD_Lyso_11 C_Lyso_30 1 2.853383e-03 1.530631e-05 ; 0.418394 1.329810e-01 1.861863e-02 2.497000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 92 247 - CD_Lyso_11 CA_Lyso_104 1 0.000000e+00 1.699350e-05 ; 0.400427 -1.699350e-05 1.481525e-04 8.427750e-05 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 805 CD_Lyso_11 CB_Lyso_104 1 4.096499e-03 3.198547e-05 ; 0.445407 1.311635e-01 2.070557e-03 5.042175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 806 - CD_Lyso_11 CG_Lyso_104 1 0.000000e+00 3.126933e-06 ; 0.347744 -3.126933e-06 2.890050e-04 1.554000e-05 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 807 CD_Lyso_11 CD1_Lyso_104 1 1.049986e-02 3.305172e-05 ; 0.382826 8.338978e-01 4.942609e-02 8.732375e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 808 CD_Lyso_11 CD2_Lyso_104 1 1.049986e-02 3.305172e-05 ; 0.382826 8.338978e-01 4.942609e-02 8.732375e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 809 CD_Lyso_11 CE1_Lyso_104 1 5.859619e-03 1.303176e-05 ; 0.361290 6.586820e-01 6.543496e-02 3.344377e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 810 CD_Lyso_11 CE2_Lyso_104 1 5.859619e-03 1.303176e-05 ; 0.361290 6.586820e-01 6.543496e-02 3.344377e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 811 CD_Lyso_11 CZ_Lyso_104 1 7.562872e-03 4.584886e-05 ; 0.427012 3.118782e-01 1.064505e-02 2.603995e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 812 - CD_Lyso_11 C_Lyso_104 1 0.000000e+00 4.324028e-06 ; 0.357265 -4.324028e-06 1.276500e-05 7.652500e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 92 813 - CD_Lyso_11 O_Lyso_104 1 0.000000e+00 9.360111e-07 ; 0.314490 -9.360111e-07 4.688150e-04 2.542300e-04 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 92 814 CD_Lyso_11 CA_Lyso_105 1 1.863363e-02 2.458344e-04 ; 0.486098 3.530957e-01 5.639432e-03 1.223825e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 816 - CD_Lyso_11 CB_Lyso_105 1 0.000000e+00 6.362493e-06 ; 0.368951 -6.362493e-06 1.110870e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 817 - CD_Lyso_11 CG_Lyso_105 1 0.000000e+00 6.989728e-06 ; 0.371853 -6.989728e-06 5.680875e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 818 - CD_Lyso_11 CB_Lyso_142 1 0.000000e+00 1.542501e-05 ; 0.397209 -1.542501e-05 3.343100e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 92 1117 - CD_Lyso_11 CG2_Lyso_142 1 0.000000e+00 4.812680e-06 ; 0.360467 -4.812680e-06 1.011677e-03 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 92 1119 - CD_Lyso_11 CB_Lyso_145 1 0.000000e+00 6.827177e-06 ; 0.371125 -6.827177e-06 6.759175e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1139 CD_Lyso_11 CG_Lyso_145 1 3.132716e-03 3.261808e-05 ; 0.467293 7.521832e-02 1.608400e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1140 CD_Lyso_11 CD_Lyso_145 1 1.628767e-02 7.029390e-05 ; 0.403500 9.434963e-01 8.106792e-02 2.499450e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 92 1141 CD_Lyso_11 NE_Lyso_145 1 1.023253e-02 4.476141e-05 ; 0.404408 5.847937e-01 1.605209e-02 2.500550e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 92 1142 @@ -14265,27 +14879,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 C_Lyso_11 1 6.245235e-04 8.362431e-07 ; 0.331994 1.166017e-01 3.784154e-01 4.013574e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 95 OE1_Lyso_11 O_Lyso_11 1 3.139467e-04 3.489761e-07 ; 0.321852 7.060838e-02 4.689976e-01 1.205309e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 96 OE1_Lyso_11 N_Lyso_12 1 0.000000e+00 7.010605e-07 ; 0.307006 -7.010605e-07 1.050781e-02 1.581926e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 97 - OE1_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.002581e-06 ; 0.316296 -1.002581e-06 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 98 + OE1_Lyso_11 CA_Lyso_12 1 0.000000e+00 9.114550e-07 ; 0.313794 -9.114550e-07 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 98 OE1_Lyso_11 O_Lyso_12 1 0.000000e+00 3.931393e-06 ; 0.354442 -3.931393e-06 4.547097e-03 4.886800e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 100 - OE1_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 108 + OE1_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.733022e-06 ; 0.331055 -1.733022e-06 0.000000e+00 6.886845e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 102 + OE1_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.949203e-06 ; 0.346053 -2.949203e-06 0.000000e+00 1.258116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 103 + OE1_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.117112e-06 ; 0.347653 -3.117112e-06 0.000000e+00 1.612561e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 104 + OE1_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 105 + OE1_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 106 + OE1_Lyso_11 C_Lyso_13 1 0.000000e+00 6.800731e-07 ; 0.306229 -6.800731e-07 0.000000e+00 1.599290e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 107 + OE1_Lyso_11 O_Lyso_13 1 0.000000e+00 4.355713e-06 ; 0.357483 -4.355713e-06 0.000000e+00 2.491913e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 108 + OE1_Lyso_11 CA_Lyso_14 1 0.000000e+00 3.865952e-06 ; 0.353947 -3.865952e-06 0.000000e+00 3.840057e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 110 + OE1_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.862965e-06 ; 0.333056 -1.862965e-06 0.000000e+00 3.642830e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 111 + OE1_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.079272e-06 ; 0.336119 -2.079272e-06 0.000000e+00 7.144467e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 112 + OE1_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.990416e-06 ; 0.334898 -1.990416e-06 0.000000e+00 8.732560e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 113 + OE1_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.446639e-07 ; 0.295576 -4.446639e-07 0.000000e+00 3.709842e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 114 OE1_Lyso_11 CZ_Lyso_14 1 4.126652e-04 4.146526e-07 ; 0.316481 1.026718e-01 4.133229e-02 5.731440e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 115 OE1_Lyso_11 NH1_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 116 OE1_Lyso_11 NH2_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 117 - OE1_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 119 + OE1_Lyso_11 O_Lyso_14 1 0.000000e+00 2.630658e-06 ; 0.342772 -2.630658e-06 0.000000e+00 2.484257e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 119 + OE1_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.825971e-06 ; 0.332500 -1.825971e-06 0.000000e+00 5.702515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 123 + OE1_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 124 + OE1_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 125 OE1_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 127 + OE1_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.636714e-06 ; 0.329482 -1.636714e-06 0.000000e+00 1.470430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 132 + OE1_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.752399e-06 ; 0.331362 -1.752399e-06 0.000000e+00 2.338290e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 133 + OE1_Lyso_11 NZ_Lyso_16 1 0.000000e+00 7.092081e-07 ; 0.307301 -7.092081e-07 0.000000e+00 2.133022e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 93 134 OE1_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 136 OE1_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 144 - OE1_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 151 - OE1_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 152 - OE1_Lyso_11 CZ_Lyso_18 1 0.000000e+00 7.841175e-07 ; 0.309883 -7.841175e-07 4.695700e-04 2.338175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 93 153 OE1_Lyso_11 OH_Lyso_18 1 2.998646e-04 2.729613e-07 ; 0.311312 8.235489e-02 7.028570e-03 4.923450e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 93 154 OE1_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 156 OE1_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 165 OE1_Lyso_11 OD1_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 93 170 OE1_Lyso_11 OD2_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 93 171 OE1_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 173 - OE1_Lyso_11 OG1_Lyso_21 1 0.000000e+00 6.924489e-07 ; 0.306690 -6.924489e-07 2.050000e-07 3.524750e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 93 177 - OE1_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.854649e-06 ; 0.332932 -1.854649e-06 4.694000e-05 1.500100e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 178 OE1_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 180 OE1_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 93 186 OE1_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 93 187 @@ -14298,9 +14924,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 236 OE1_Lyso_11 CA_Lyso_29 1 1.776014e-03 7.504139e-06 ; 0.402077 1.050829e-01 1.088440e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 238 OE1_Lyso_11 CB_Lyso_29 1 2.194628e-03 1.088818e-05 ; 0.412983 1.105876e-01 1.210060e-02 4.967250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 93 239 - OE1_Lyso_11 CG1_Lyso_29 1 0.000000e+00 1.871268e-06 ; 0.333179 -1.871268e-06 5.512650e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 240 OE1_Lyso_11 CG2_Lyso_29 1 4.311809e-04 2.658147e-07 ; 0.291734 1.748558e-01 4.167678e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 241 - OE1_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.965642e-06 ; 0.334548 -1.965642e-06 2.585250e-05 5.001000e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 93 242 OE1_Lyso_11 O_Lyso_29 1 9.217088e-04 1.783964e-06 ; 0.353020 1.190533e-01 1.424147e-02 2.498000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 93 244 OE1_Lyso_11 N_Lyso_30 1 5.932971e-04 7.581617e-07 ; 0.329419 1.160707e-01 1.344712e-02 1.038750e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 93 245 OE1_Lyso_11 CA_Lyso_30 1 7.378247e-04 6.488579e-07 ; 0.309528 2.097475e-01 8.156116e-02 4.998000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 93 246 @@ -14400,7 +15024,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 772 OE1_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 780 OE1_Lyso_11 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 785 - OE1_Lyso_11 O_Lyso_101 1 0.000000e+00 2.884046e-06 ; 0.345409 -2.884046e-06 3.214900e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 788 + OE1_Lyso_11 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 788 OE1_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 796 OE1_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 803 OE1_Lyso_11 CB_Lyso_104 1 1.237961e-03 2.620364e-06 ; 0.358324 1.462150e-01 2.216150e-03 7.955450e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 806 @@ -14411,12 +15035,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.518136e-08 ; 0.257550 -8.518136e-08 1.338955e-03 2.425720e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 812 OE1_Lyso_11 C_Lyso_104 1 9.208608e-04 1.942372e-06 ; 0.358115 1.091429e-01 1.874610e-03 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 813 OE1_Lyso_11 O_Lyso_104 1 3.491884e-03 1.019053e-05 ; 0.378027 2.991319e-01 1.939525e-02 5.025507e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 814 - OE1_Lyso_11 N_Lyso_105 1 0.000000e+00 4.355497e-07 ; 0.295066 -4.355497e-07 5.043925e-04 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 93 815 OE1_Lyso_11 CA_Lyso_105 1 1.366396e-02 6.434248e-05 ; 0.409405 7.254296e-01 3.028866e-02 2.278725e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 93 816 OE1_Lyso_11 CB_Lyso_105 1 4.976442e-03 1.642943e-05 ; 0.385879 3.768385e-01 6.277525e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 817 OE1_Lyso_11 CG_Lyso_105 1 7.037811e-03 1.993554e-05 ; 0.376153 6.211366e-01 1.891429e-02 5.365000e-06 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 93 818 - OE1_Lyso_11 CD_Lyso_105 1 0.000000e+00 7.783946e-07 ; 0.309694 -7.783946e-07 3.802225e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 93 819 - OE1_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.441170e-06 ; 0.340643 -2.441170e-06 1.105425e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 93 820 + OE1_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 820 OE1_Lyso_11 NE2_Lyso_105 1 1.750655e-03 5.098195e-06 ; 0.377893 1.502882e-01 2.257280e-03 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 93 821 OE1_Lyso_11 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 823 OE1_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 831 @@ -14468,7 +15090,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1111 OE1_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1114 OE1_Lyso_11 CB_Lyso_142 1 5.427650e-03 3.355177e-05 ; 0.428401 2.195069e-01 3.085350e-03 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 93 1117 - OE1_Lyso_11 OG1_Lyso_142 1 0.000000e+00 3.988998e-07 ; 0.292913 -3.988998e-07 1.027725e-04 0.000000e+00 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 93 1118 OE1_Lyso_11 CG2_Lyso_142 1 3.007581e-03 8.217397e-06 ; 0.373898 2.751950e-01 3.967285e-03 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 93 1119 OE1_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1121 OE1_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 93 1128 @@ -14506,27 +15127,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 C_Lyso_11 1 6.245235e-04 8.362431e-07 ; 0.331994 1.166017e-01 3.784154e-01 4.013574e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 95 OE2_Lyso_11 O_Lyso_11 1 3.139467e-04 3.489761e-07 ; 0.321852 7.060838e-02 4.689976e-01 1.205309e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 96 OE2_Lyso_11 N_Lyso_12 1 0.000000e+00 7.010605e-07 ; 0.307006 -7.010605e-07 1.050781e-02 1.581926e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 97 - OE2_Lyso_11 CA_Lyso_12 1 0.000000e+00 1.002581e-06 ; 0.316296 -1.002581e-06 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 98 + OE2_Lyso_11 CA_Lyso_12 1 0.000000e+00 9.114550e-07 ; 0.313794 -9.114550e-07 9.998675e-04 6.038440e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 98 OE2_Lyso_11 O_Lyso_12 1 0.000000e+00 3.931393e-06 ; 0.354442 -3.931393e-06 4.547097e-03 4.886800e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 100 - OE2_Lyso_11 O_Lyso_13 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 108 + OE2_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.733022e-06 ; 0.331055 -1.733022e-06 0.000000e+00 6.886845e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 102 + OE2_Lyso_11 CB_Lyso_13 1 0.000000e+00 2.949203e-06 ; 0.346053 -2.949203e-06 0.000000e+00 1.258116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 103 + OE2_Lyso_11 CG_Lyso_13 1 0.000000e+00 3.117112e-06 ; 0.347653 -3.117112e-06 0.000000e+00 1.612561e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 104 + OE2_Lyso_11 CD1_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 105 + OE2_Lyso_11 CD2_Lyso_13 1 0.000000e+00 1.900297e-06 ; 0.333607 -1.900297e-06 0.000000e+00 6.825917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 106 + OE2_Lyso_11 C_Lyso_13 1 0.000000e+00 6.800731e-07 ; 0.306229 -6.800731e-07 0.000000e+00 1.599290e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 107 + OE2_Lyso_11 O_Lyso_13 1 0.000000e+00 4.355713e-06 ; 0.357483 -4.355713e-06 0.000000e+00 2.491913e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 108 + OE2_Lyso_11 CA_Lyso_14 1 0.000000e+00 3.865952e-06 ; 0.353947 -3.865952e-06 0.000000e+00 3.840057e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 110 + OE2_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.862965e-06 ; 0.333056 -1.862965e-06 0.000000e+00 3.642830e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 111 + OE2_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.079272e-06 ; 0.336119 -2.079272e-06 0.000000e+00 7.144467e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 112 + OE2_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.990416e-06 ; 0.334898 -1.990416e-06 0.000000e+00 8.732560e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 113 + OE2_Lyso_11 NE_Lyso_14 1 0.000000e+00 4.446639e-07 ; 0.295576 -4.446639e-07 0.000000e+00 3.709842e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 114 OE2_Lyso_11 CZ_Lyso_14 1 4.126652e-04 4.146526e-07 ; 0.316481 1.026718e-01 4.133229e-02 5.731440e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 115 OE2_Lyso_11 NH1_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 116 OE2_Lyso_11 NH2_Lyso_14 1 9.764056e-05 2.060180e-08 ; 0.243994 1.156899e-01 5.023986e-02 5.422895e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 117 - OE2_Lyso_11 O_Lyso_14 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 119 + OE2_Lyso_11 O_Lyso_14 1 0.000000e+00 2.630658e-06 ; 0.342772 -2.630658e-06 0.000000e+00 2.484257e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 119 + OE2_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.825971e-06 ; 0.332500 -1.825971e-06 0.000000e+00 5.702515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 123 + OE2_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 124 + OE2_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.452514e-06 ; 0.326220 -1.452514e-06 0.000000e+00 5.095615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 125 OE2_Lyso_11 O_Lyso_15 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 127 + OE2_Lyso_11 CD_Lyso_16 1 0.000000e+00 1.636714e-06 ; 0.329482 -1.636714e-06 0.000000e+00 1.470430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 132 + OE2_Lyso_11 CE_Lyso_16 1 0.000000e+00 1.752399e-06 ; 0.331362 -1.752399e-06 0.000000e+00 2.338290e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 133 + OE2_Lyso_11 NZ_Lyso_16 1 0.000000e+00 7.092081e-07 ; 0.307301 -7.092081e-07 0.000000e+00 2.133022e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 94 134 OE2_Lyso_11 O_Lyso_16 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 136 OE2_Lyso_11 O_Lyso_17 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 144 - OE2_Lyso_11 CE1_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 151 - OE2_Lyso_11 CE2_Lyso_18 1 0.000000e+00 9.065061e-07 ; 0.313652 -9.065061e-07 1.419725e-04 2.149175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 152 - OE2_Lyso_11 CZ_Lyso_18 1 0.000000e+00 7.841175e-07 ; 0.309883 -7.841175e-07 4.695700e-04 2.338175e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 94 153 OE2_Lyso_11 OH_Lyso_18 1 2.998646e-04 2.729613e-07 ; 0.311312 8.235489e-02 7.028570e-03 4.923450e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 94 154 OE2_Lyso_11 O_Lyso_18 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 156 OE2_Lyso_11 O_Lyso_19 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 165 OE2_Lyso_11 OD1_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 94 170 OE2_Lyso_11 OD2_Lyso_20 1 6.199852e-04 1.062254e-06 ; 0.345919 9.046374e-02 8.215470e-03 1.243800e-04 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 94 171 OE2_Lyso_11 O_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 173 - OE2_Lyso_11 OG1_Lyso_21 1 0.000000e+00 6.924489e-07 ; 0.306690 -6.924489e-07 2.050000e-07 3.524750e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 94 177 - OE2_Lyso_11 CG2_Lyso_21 1 0.000000e+00 1.854649e-06 ; 0.332932 -1.854649e-06 4.694000e-05 1.500100e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 178 OE2_Lyso_11 O_Lyso_21 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 180 OE2_Lyso_11 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 94 186 OE2_Lyso_11 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 94 187 @@ -14539,9 +15172,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 236 OE2_Lyso_11 CA_Lyso_29 1 1.776014e-03 7.504139e-06 ; 0.402077 1.050829e-01 1.088440e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 238 OE2_Lyso_11 CB_Lyso_29 1 2.194628e-03 1.088818e-05 ; 0.412983 1.105876e-01 1.210060e-02 4.967250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 94 239 - OE2_Lyso_11 CG1_Lyso_29 1 0.000000e+00 1.871268e-06 ; 0.333179 -1.871268e-06 5.512650e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 240 OE2_Lyso_11 CG2_Lyso_29 1 4.311809e-04 2.658147e-07 ; 0.291734 1.748558e-01 4.167678e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 241 - OE2_Lyso_11 CD_Lyso_29 1 0.000000e+00 1.965642e-06 ; 0.334548 -1.965642e-06 2.585250e-05 5.001000e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 94 242 OE2_Lyso_11 O_Lyso_29 1 9.217088e-04 1.783964e-06 ; 0.353020 1.190533e-01 1.424147e-02 2.498000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 94 244 OE2_Lyso_11 N_Lyso_30 1 5.932971e-04 7.581617e-07 ; 0.329419 1.160707e-01 1.344712e-02 1.038750e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 94 245 OE2_Lyso_11 CA_Lyso_30 1 7.378247e-04 6.488579e-07 ; 0.309528 2.097475e-01 8.156116e-02 4.998000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 94 246 @@ -14641,7 +15272,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 O_Lyso_99 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 772 OE2_Lyso_11 O_Lyso_100 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 780 OE2_Lyso_11 OD1_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 785 - OE2_Lyso_11 O_Lyso_101 1 0.000000e+00 2.884046e-06 ; 0.345409 -2.884046e-06 3.214900e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 788 + OE2_Lyso_11 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 788 OE2_Lyso_11 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 796 OE2_Lyso_11 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 803 OE2_Lyso_11 CB_Lyso_104 1 1.237961e-03 2.620364e-06 ; 0.358324 1.462150e-01 2.216150e-03 7.955450e-04 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 806 @@ -14652,12 +15283,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 CZ_Lyso_104 1 0.000000e+00 8.518136e-08 ; 0.257550 -8.518136e-08 1.338955e-03 2.425720e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 812 OE2_Lyso_11 C_Lyso_104 1 9.208608e-04 1.942372e-06 ; 0.358115 1.091429e-01 1.874610e-03 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 813 OE2_Lyso_11 O_Lyso_104 1 3.491884e-03 1.019053e-05 ; 0.378027 2.991319e-01 1.939525e-02 5.025507e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 814 - OE2_Lyso_11 N_Lyso_105 1 0.000000e+00 4.355497e-07 ; 0.295066 -4.355497e-07 5.043925e-04 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 94 815 OE2_Lyso_11 CA_Lyso_105 1 1.366396e-02 6.434248e-05 ; 0.409405 7.254296e-01 3.028866e-02 2.278725e-04 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 94 816 OE2_Lyso_11 CB_Lyso_105 1 4.976442e-03 1.642943e-05 ; 0.385879 3.768385e-01 6.277525e-03 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 817 OE2_Lyso_11 CG_Lyso_105 1 7.037811e-03 1.993554e-05 ; 0.376153 6.211366e-01 1.891429e-02 5.365000e-06 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 94 818 - OE2_Lyso_11 CD_Lyso_105 1 0.000000e+00 7.783946e-07 ; 0.309694 -7.783946e-07 3.802225e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 94 819 - OE2_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.441170e-06 ; 0.340643 -2.441170e-06 1.105425e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 94 820 + OE2_Lyso_11 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 820 OE2_Lyso_11 NE2_Lyso_105 1 1.750655e-03 5.098195e-06 ; 0.377893 1.502882e-01 2.257280e-03 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 94 821 OE2_Lyso_11 O_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 823 OE2_Lyso_11 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 831 @@ -14709,7 +15338,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_11 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1111 OE2_Lyso_11 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1114 OE2_Lyso_11 CB_Lyso_142 1 5.427650e-03 3.355177e-05 ; 0.428401 2.195069e-01 3.085350e-03 0.000000e+00 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 94 1117 - OE2_Lyso_11 OG1_Lyso_142 1 0.000000e+00 3.988998e-07 ; 0.292913 -3.988998e-07 1.027725e-04 0.000000e+00 0.001571 0.001145 2.941733e-07 0.414081 True md_ensemble 94 1118 OE2_Lyso_11 CG2_Lyso_142 1 3.007581e-03 8.217397e-06 ; 0.373898 2.751950e-01 3.967285e-03 0.000000e+00 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 94 1119 OE2_Lyso_11 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1121 OE2_Lyso_11 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 94 1128 @@ -14746,41 +15374,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_11 O_Lyso_12 1 0.000000e+00 9.527534e-07 ; 0.314955 -9.527534e-07 1.000000e+00 8.679034e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 100 C_Lyso_11 N_Lyso_13 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.613941e-01 9.337154e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 101 C_Lyso_11 CA_Lyso_13 1 0.000000e+00 7.289569e-05 ; 0.452090 -7.289569e-05 3.491480e-01 6.535721e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 102 - C_Lyso_11 CB_Lyso_13 1 0.000000e+00 7.229395e-06 ; 0.372900 -7.229395e-06 1.763725e-04 1.650769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 103 + C_Lyso_11 CB_Lyso_13 1 0.000000e+00 5.195929e-06 ; 0.362776 -5.195929e-06 1.763725e-04 1.650769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 103 + C_Lyso_11 CG_Lyso_13 1 0.000000e+00 1.156695e-05 ; 0.387794 -1.156695e-05 0.000000e+00 1.461648e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 104 + C_Lyso_11 CD1_Lyso_13 1 0.000000e+00 2.920728e-06 ; 0.345773 -2.920728e-06 0.000000e+00 1.686675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 105 + C_Lyso_11 CD2_Lyso_13 1 0.000000e+00 2.920728e-06 ; 0.345773 -2.920728e-06 0.000000e+00 1.686675e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 106 + C_Lyso_11 C_Lyso_13 1 0.000000e+00 1.574522e-06 ; 0.328420 -1.574522e-06 0.000000e+00 4.899501e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 107 + C_Lyso_11 O_Lyso_13 1 0.000000e+00 5.176400e-07 ; 0.299343 -5.176400e-07 0.000000e+00 3.978672e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 108 + C_Lyso_11 N_Lyso_14 1 0.000000e+00 5.005905e-07 ; 0.298509 -5.005905e-07 0.000000e+00 6.136997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 109 + C_Lyso_11 CA_Lyso_14 1 0.000000e+00 4.293735e-06 ; 0.357056 -4.293735e-06 0.000000e+00 7.135780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 110 + C_Lyso_11 CB_Lyso_14 1 0.000000e+00 7.622619e-06 ; 0.374549 -7.622619e-06 0.000000e+00 5.453967e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 111 C_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.112960e-06 ; 0.336569 -2.112960e-06 2.956285e-03 1.091412e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 112 C_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.281050e-03 5.503580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 113 C_Lyso_11 NE_Lyso_14 1 1.529432e-03 5.072597e-06 ; 0.386174 1.152842e-01 1.351628e-02 1.470382e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 114 C_Lyso_11 CZ_Lyso_14 1 4.158900e-03 1.833754e-05 ; 0.404943 2.358066e-01 1.649345e-01 1.764747e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 115 C_Lyso_11 NH1_Lyso_14 1 1.447162e-03 2.103863e-06 ; 0.336576 2.488610e-01 2.437197e-01 2.028460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 116 C_Lyso_11 NH2_Lyso_14 1 1.447162e-03 2.103863e-06 ; 0.336576 2.488610e-01 2.437197e-01 2.028460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 117 - C_Lyso_11 CZ_Lyso_18 1 0.000000e+00 3.133693e-06 ; 0.347807 -3.133693e-06 3.745475e-04 2.790750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 153 + C_Lyso_11 O_Lyso_14 1 0.000000e+00 8.310045e-07 ; 0.311387 -8.310045e-07 0.000000e+00 1.487940e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 95 119 + C_Lyso_11 CG_Lyso_15 1 0.000000e+00 1.468397e-05 ; 0.395582 -1.468397e-05 0.000000e+00 3.265392e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 123 + C_Lyso_11 CD1_Lyso_15 1 0.000000e+00 5.220321e-06 ; 0.362918 -5.220321e-06 0.000000e+00 2.855940e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 124 + C_Lyso_11 CD2_Lyso_15 1 0.000000e+00 5.220321e-06 ; 0.362918 -5.220321e-06 0.000000e+00 2.855940e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 125 C_Lyso_11 CA_Lyso_29 1 8.659736e-03 9.041262e-05 ; 0.467506 2.073577e-01 7.789549e-02 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 238 C_Lyso_11 CB_Lyso_29 1 8.388304e-03 1.186607e-04 ; 0.491781 1.482455e-01 2.497541e-02 1.975000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 95 239 C_Lyso_11 CG1_Lyso_29 1 3.654117e-03 2.013554e-05 ; 0.420272 1.657837e-01 3.500090e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 95 240 C_Lyso_11 CG2_Lyso_29 1 6.584037e-03 4.406526e-05 ; 0.434111 2.459394e-01 1.636585e-01 3.581500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 241 C_Lyso_11 CD_Lyso_29 1 2.583124e-03 8.720729e-06 ; 0.387318 1.912836e-01 5.717170e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 95 242 - C_Lyso_11 C_Lyso_29 1 0.000000e+00 2.714384e-06 ; 0.343668 -2.714384e-06 1.076452e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 95 243 - C_Lyso_11 N_Lyso_30 1 0.000000e+00 1.590200e-06 ; 0.328691 -1.590200e-06 1.009357e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 95 245 O_Lyso_11 O_Lyso_11 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 96 O_Lyso_11 C_Lyso_12 1 0.000000e+00 1.170004e-06 ; 0.320392 -1.170004e-06 9.999945e-01 9.974218e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 99 O_Lyso_11 O_Lyso_12 1 0.000000e+00 2.605021e-06 ; 0.342492 -2.605021e-06 9.997007e-01 9.617043e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 100 O_Lyso_11 N_Lyso_13 1 0.000000e+00 2.236663e-06 ; 0.338169 -2.236663e-06 1.792959e-01 4.760057e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 101 O_Lyso_11 CA_Lyso_13 1 0.000000e+00 1.896567e-05 ; 0.404108 -1.896567e-05 7.820294e-02 2.867805e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 102 O_Lyso_11 CB_Lyso_13 1 0.000000e+00 1.207267e-06 ; 0.321231 -1.207267e-06 3.206107e-03 5.373896e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 103 - O_Lyso_11 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 108 - O_Lyso_11 CB_Lyso_14 1 0.000000e+00 3.044948e-06 ; 0.346975 -3.044948e-06 1.861000e-05 1.124228e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 111 + O_Lyso_11 CG_Lyso_13 1 0.000000e+00 5.537708e-06 ; 0.364707 -5.537708e-06 0.000000e+00 9.136234e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 104 + O_Lyso_11 CD1_Lyso_13 1 0.000000e+00 3.331468e-06 ; 0.349585 -3.331468e-06 0.000000e+00 2.811662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 105 + O_Lyso_11 CD2_Lyso_13 1 0.000000e+00 3.331468e-06 ; 0.349585 -3.331468e-06 0.000000e+00 2.811662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 106 + O_Lyso_11 C_Lyso_13 1 0.000000e+00 4.527838e-07 ; 0.296022 -4.527838e-07 0.000000e+00 2.630694e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 107 + O_Lyso_11 O_Lyso_13 1 0.000000e+00 5.864439e-06 ; 0.366453 -5.864439e-06 0.000000e+00 1.423740e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 108 + O_Lyso_11 N_Lyso_14 1 0.000000e+00 3.076543e-07 ; 0.286641 -3.076543e-07 0.000000e+00 7.545815e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 109 + O_Lyso_11 CA_Lyso_14 1 0.000000e+00 2.146535e-06 ; 0.337012 -2.146535e-06 0.000000e+00 1.230408e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 110 + O_Lyso_11 CB_Lyso_14 1 0.000000e+00 1.704983e-06 ; 0.330605 -1.704983e-06 1.861000e-05 1.124228e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 111 O_Lyso_11 CG_Lyso_14 1 0.000000e+00 2.654228e-05 ; 0.415587 -2.654228e-05 1.497325e-02 1.703841e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 112 O_Lyso_11 CD_Lyso_14 1 0.000000e+00 1.070267e-05 ; 0.385293 -1.070267e-05 4.070413e-02 1.185856e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 113 O_Lyso_11 NE_Lyso_14 1 4.711769e-04 3.545986e-07 ; 0.301596 1.565204e-01 1.148772e-01 5.651932e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 114 O_Lyso_11 CZ_Lyso_14 1 8.671541e-04 8.710948e-07 ; 0.316467 2.158078e-01 3.750081e-01 5.895775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 115 O_Lyso_11 NH1_Lyso_14 1 2.555933e-04 7.511967e-08 ; 0.257850 2.174128e-01 2.735522e-01 4.169917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 116 O_Lyso_11 NH2_Lyso_14 1 2.555933e-04 7.511967e-08 ; 0.257850 2.174128e-01 2.735522e-01 4.169917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 117 - O_Lyso_11 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 119 - O_Lyso_11 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 127 + O_Lyso_11 C_Lyso_14 1 0.000000e+00 8.509997e-07 ; 0.312004 -8.509997e-07 0.000000e+00 1.742965e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 118 + O_Lyso_11 O_Lyso_14 1 0.000000e+00 6.742416e-06 ; 0.370739 -6.742416e-06 0.000000e+00 1.768054e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 119 + O_Lyso_11 CA_Lyso_15 1 0.000000e+00 4.293081e-06 ; 0.357051 -4.293081e-06 0.000000e+00 1.795227e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 121 + O_Lyso_11 CB_Lyso_15 1 0.000000e+00 2.196361e-06 ; 0.337657 -2.196361e-06 0.000000e+00 2.590360e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 122 + O_Lyso_11 CG_Lyso_15 1 0.000000e+00 5.619139e-06 ; 0.365151 -5.619139e-06 0.000000e+00 5.663677e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 123 + O_Lyso_11 CD1_Lyso_15 1 0.000000e+00 1.749600e-06 ; 0.331318 -1.749600e-06 0.000000e+00 4.194095e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 124 + O_Lyso_11 CD2_Lyso_15 1 0.000000e+00 1.749600e-06 ; 0.331318 -1.749600e-06 0.000000e+00 4.194095e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 125 + O_Lyso_11 O_Lyso_15 1 0.000000e+00 3.063464e-06 ; 0.347150 -3.063464e-06 0.000000e+00 1.654767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 96 127 O_Lyso_11 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 136 O_Lyso_11 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 144 - O_Lyso_11 CE1_Lyso_18 1 0.000000e+00 8.645292e-07 ; 0.312415 -8.645292e-07 1.070245e-03 5.406250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 151 - O_Lyso_11 CE2_Lyso_18 1 0.000000e+00 8.645292e-07 ; 0.312415 -8.645292e-07 1.070245e-03 5.406250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 152 O_Lyso_11 OH_Lyso_18 1 6.415880e-04 7.013652e-07 ; 0.320958 1.467264e-01 2.425593e-02 2.079575e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 96 154 O_Lyso_11 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 156 O_Lyso_11 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 165 @@ -14800,10 +15447,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_11 CA_Lyso_29 1 3.277069e-03 2.338090e-05 ; 0.438762 1.148286e-01 1.312951e-02 4.887500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 96 238 O_Lyso_11 CG1_Lyso_29 1 1.088116e-03 2.776478e-06 ; 0.369661 1.066096e-01 1.120889e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 240 O_Lyso_11 CD_Lyso_29 1 4.263625e-04 2.929178e-07 ; 0.297049 1.551502e-01 2.852430e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 96 242 - O_Lyso_11 C_Lyso_29 1 0.000000e+00 1.244577e-06 ; 0.322046 -1.244577e-06 5.292250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 96 243 O_Lyso_11 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 244 - O_Lyso_11 N_Lyso_30 1 0.000000e+00 5.196842e-07 ; 0.299441 -5.196842e-07 8.381500e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 96 245 - O_Lyso_11 CA_Lyso_30 1 0.000000e+00 2.088984e-06 ; 0.336249 -2.088984e-06 1.135700e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 96 246 O_Lyso_11 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 248 O_Lyso_11 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 258 O_Lyso_11 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 96 266 @@ -14980,13 +15624,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_11 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 1283 O_Lyso_11 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 96 1284 N_Lyso_12 CA_Lyso_13 1 0.000000e+00 3.033304e-05 ; 0.420236 -3.033304e-05 9.999990e-01 9.997744e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 102 - N_Lyso_12 CB_Lyso_13 1 0.000000e+00 7.009890e-06 ; 0.371943 -7.009890e-06 1.797500e-06 2.754555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 103 - N_Lyso_12 CD1_Lyso_13 1 0.000000e+00 2.639983e-06 ; 0.342873 -2.639983e-06 1.593775e-04 1.968654e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 105 - N_Lyso_12 CD2_Lyso_13 1 0.000000e+00 2.639983e-06 ; 0.342873 -2.639983e-06 1.593775e-04 1.968654e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 106 - N_Lyso_12 CG_Lyso_14 1 0.000000e+00 2.728228e-06 ; 0.343814 -2.728228e-06 1.297675e-04 6.339472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 112 + N_Lyso_12 CB_Lyso_13 1 0.000000e+00 3.252831e-06 ; 0.348890 -3.252831e-06 1.797500e-06 2.754555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 103 + N_Lyso_12 CG_Lyso_13 1 0.000000e+00 6.703358e-06 ; 0.370559 -6.703358e-06 0.000000e+00 1.922218e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 104 + N_Lyso_12 CD1_Lyso_13 1 0.000000e+00 1.639155e-06 ; 0.329522 -1.639155e-06 0.000000e+00 1.456416e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 105 + N_Lyso_12 CD2_Lyso_13 1 0.000000e+00 1.639155e-06 ; 0.329522 -1.639155e-06 0.000000e+00 1.456416e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 106 + N_Lyso_12 C_Lyso_13 1 0.000000e+00 9.274074e-07 ; 0.314248 -9.274074e-07 0.000000e+00 5.716880e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 97 107 + N_Lyso_12 O_Lyso_13 1 0.000000e+00 2.247809e-07 ; 0.279241 -2.247809e-07 0.000000e+00 1.858779e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 97 108 + N_Lyso_12 N_Lyso_14 1 0.000000e+00 2.589837e-07 ; 0.282557 -2.589837e-07 0.000000e+00 6.392820e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 109 + N_Lyso_12 CA_Lyso_14 1 0.000000e+00 8.294537e-06 ; 0.377195 -8.294537e-06 0.000000e+00 2.682432e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 110 + N_Lyso_12 CG_Lyso_14 1 0.000000e+00 1.375638e-06 ; 0.324745 -1.375638e-06 1.297675e-04 6.339472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 112 N_Lyso_12 CZ_Lyso_14 1 1.393881e-03 4.739343e-06 ; 0.387777 1.024880e-01 1.089986e-02 1.516810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 97 115 N_Lyso_12 NH1_Lyso_14 1 8.590706e-04 1.028383e-06 ; 0.325852 1.794085e-01 6.740084e-02 2.134782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 116 N_Lyso_12 NH2_Lyso_14 1 8.590706e-04 1.028383e-06 ; 0.325852 1.794085e-01 6.740084e-02 2.134782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 97 117 + N_Lyso_12 CB_Lyso_15 1 0.000000e+00 3.732177e-06 ; 0.352910 -3.732177e-06 0.000000e+00 1.592162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 122 + N_Lyso_12 CG_Lyso_15 1 0.000000e+00 8.805662e-06 ; 0.379079 -8.805662e-06 0.000000e+00 4.171105e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 123 + N_Lyso_12 CD1_Lyso_15 1 0.000000e+00 2.999311e-06 ; 0.346539 -2.999311e-06 0.000000e+00 2.655925e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 124 + N_Lyso_12 CD2_Lyso_15 1 0.000000e+00 2.999311e-06 ; 0.346539 -2.999311e-06 0.000000e+00 2.655925e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 97 125 N_Lyso_12 CA_Lyso_29 1 6.072061e-03 6.229983e-05 ; 0.466149 1.479536e-01 2.483552e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 238 N_Lyso_12 CB_Lyso_29 1 6.343575e-03 6.756612e-05 ; 0.469064 1.488947e-01 2.528938e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 97 239 N_Lyso_12 CG1_Lyso_29 1 2.231075e-03 6.855661e-06 ; 0.381290 1.815177e-01 4.737702e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 97 240 @@ -15007,6 +15660,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_12 CZ_Lyso_14 1 2.070405e-03 7.935842e-06 ; 0.395600 1.350385e-01 1.587423e-01 1.180810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 115 CA_Lyso_12 NH1_Lyso_14 1 7.838222e-04 1.033994e-06 ; 0.331169 1.485446e-01 1.856272e-01 1.064776e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 116 CA_Lyso_12 NH2_Lyso_14 1 7.838222e-04 1.033994e-06 ; 0.331169 1.485446e-01 1.856272e-01 1.064776e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 117 + CA_Lyso_12 C_Lyso_14 1 0.000000e+00 2.522520e-06 ; 0.341575 -2.522520e-06 0.000000e+00 1.285196e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 118 + CA_Lyso_12 O_Lyso_14 1 0.000000e+00 1.183137e-06 ; 0.320691 -1.183137e-06 0.000000e+00 2.189722e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 98 119 + CA_Lyso_12 N_Lyso_15 1 0.000000e+00 4.339843e-06 ; 0.357374 -4.339843e-06 0.000000e+00 4.695412e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 98 120 + CA_Lyso_12 CA_Lyso_15 1 0.000000e+00 1.544544e-05 ; 0.397253 -1.544544e-05 0.000000e+00 1.413022e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 121 + CA_Lyso_12 CB_Lyso_15 1 0.000000e+00 1.125460e-05 ; 0.386911 -1.125460e-05 0.000000e+00 1.469046e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 122 + CA_Lyso_12 CG_Lyso_15 1 0.000000e+00 2.765589e-05 ; 0.417012 -2.765589e-05 0.000000e+00 2.375557e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 123 + CA_Lyso_12 CD1_Lyso_15 1 0.000000e+00 9.925842e-06 ; 0.382881 -9.925842e-06 0.000000e+00 1.406457e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 98 124 + CA_Lyso_12 CD2_Lyso_15 1 0.000000e+00 9.925842e-06 ; 0.382881 -9.925842e-06 0.000000e+00 1.406457e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 98 125 + CA_Lyso_12 C_Lyso_15 1 0.000000e+00 6.631415e-06 ; 0.370226 -6.631415e-06 0.000000e+00 1.959140e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 98 126 + CA_Lyso_12 O_Lyso_15 1 0.000000e+00 2.331431e-06 ; 0.339340 -2.331431e-06 0.000000e+00 4.015707e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 98 127 + CA_Lyso_12 CA_Lyso_16 1 0.000000e+00 3.223492e-05 ; 0.422371 -3.223492e-05 0.000000e+00 1.571282e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 129 + CA_Lyso_12 CG_Lyso_16 1 0.000000e+00 1.601228e-05 ; 0.398447 -1.601228e-05 0.000000e+00 1.837192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 131 + CA_Lyso_12 CD_Lyso_16 1 0.000000e+00 1.662557e-05 ; 0.399697 -1.662557e-05 0.000000e+00 2.382452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 132 + CA_Lyso_12 CE_Lyso_16 1 0.000000e+00 1.807788e-05 ; 0.402497 -1.807788e-05 0.000000e+00 4.408652e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 133 + CA_Lyso_12 NZ_Lyso_16 1 0.000000e+00 7.210386e-06 ; 0.372818 -7.210386e-06 0.000000e+00 3.575132e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 98 134 CA_Lyso_12 CA_Lyso_29 1 1.639791e-02 2.974442e-04 ; 0.512589 2.260015e-01 1.115111e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 238 CA_Lyso_12 CB_Lyso_29 1 1.924935e-02 3.809265e-04 ; 0.520081 2.431817e-01 1.552003e-01 1.964250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 98 239 CA_Lyso_12 CG1_Lyso_29 1 8.350208e-03 6.202464e-05 ; 0.441717 2.810414e-01 3.215770e-01 1.000000e-08 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 98 240 @@ -15025,8 +15693,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_12 CZ_Lyso_14 1 1.657892e-03 4.459864e-06 ; 0.372930 1.540746e-01 9.751559e-02 5.028950e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 115 C_Lyso_12 NH1_Lyso_14 1 7.614135e-04 9.287638e-07 ; 0.326874 1.560544e-01 1.438950e-01 7.143380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 116 C_Lyso_12 NH2_Lyso_14 1 7.614135e-04 9.287638e-07 ; 0.326874 1.560544e-01 1.438950e-01 7.143380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 117 - C_Lyso_12 OH_Lyso_18 1 0.000000e+00 1.326821e-06 ; 0.323768 -1.326821e-06 4.996525e-04 3.721400e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 99 154 - C_Lyso_12 CA_Lyso_28 1 0.000000e+00 9.347433e-06 ; 0.380970 -9.347433e-06 6.409250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 234 + C_Lyso_12 C_Lyso_14 1 0.000000e+00 1.549835e-06 ; 0.327987 -1.549835e-06 0.000000e+00 4.262363e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 118 + C_Lyso_12 O_Lyso_14 1 0.000000e+00 5.771772e-07 ; 0.302071 -5.771772e-07 0.000000e+00 3.369196e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 119 + C_Lyso_12 N_Lyso_15 1 0.000000e+00 6.136272e-07 ; 0.303617 -6.136272e-07 0.000000e+00 8.383650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 99 120 + C_Lyso_12 CA_Lyso_15 1 0.000000e+00 5.508363e-06 ; 0.364546 -5.508363e-06 0.000000e+00 1.112688e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 121 + C_Lyso_12 CB_Lyso_15 1 0.000000e+00 3.067739e-06 ; 0.347191 -3.067739e-06 0.000000e+00 9.792997e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 122 + C_Lyso_12 CG_Lyso_15 1 0.000000e+00 7.382451e-06 ; 0.373551 -7.382451e-06 0.000000e+00 1.639976e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 123 + C_Lyso_12 CD1_Lyso_15 1 0.000000e+00 2.023672e-06 ; 0.335360 -2.023672e-06 0.000000e+00 5.646265e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 124 + C_Lyso_12 CD2_Lyso_15 1 0.000000e+00 2.023672e-06 ; 0.335360 -2.023672e-06 0.000000e+00 5.646265e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 125 + C_Lyso_12 O_Lyso_15 1 0.000000e+00 8.820121e-07 ; 0.312936 -8.820121e-07 0.000000e+00 2.227650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 127 C_Lyso_12 C_Lyso_28 1 4.017827e-03 2.349926e-05 ; 0.424467 1.717387e-01 3.925048e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 235 C_Lyso_12 O_Lyso_28 1 2.400055e-03 5.632111e-06 ; 0.364537 2.556885e-01 1.974290e-01 9.427500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 99 236 C_Lyso_12 CA_Lyso_29 1 9.423912e-03 7.339578e-05 ; 0.445219 3.025042e-01 4.860134e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 99 238 @@ -15034,7 +15709,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_12 CG1_Lyso_29 1 3.648601e-03 9.993348e-06 ; 0.374051 3.330288e-01 8.744645e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 99 240 C_Lyso_12 CG2_Lyso_29 1 6.572255e-03 3.780634e-05 ; 0.423294 2.856303e-01 3.512640e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 241 C_Lyso_12 CD_Lyso_29 1 2.923754e-03 6.649041e-06 ; 0.362635 3.214125e-01 6.993019e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 99 242 - C_Lyso_12 C_Lyso_29 1 0.000000e+00 3.884622e-06 ; 0.354089 -3.884622e-06 5.654750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 99 243 O_Lyso_12 O_Lyso_12 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 100 O_Lyso_12 CB_Lyso_13 1 0.000000e+00 5.211345e-06 ; 0.362866 -5.211345e-06 1.000000e+00 9.999346e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 103 O_Lyso_12 CG_Lyso_13 1 0.000000e+00 1.579305e-05 ; 0.397990 -1.579305e-05 8.511772e-01 8.910695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 104 @@ -15051,12 +15725,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_12 CZ_Lyso_14 1 4.417935e-04 5.064547e-07 ; 0.323509 9.634697e-02 6.424055e-02 1.006098e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 115 O_Lyso_12 NH1_Lyso_14 1 1.413052e-04 4.648463e-08 ; 0.262739 1.073858e-01 3.495787e-02 4.427152e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 116 O_Lyso_12 NH2_Lyso_14 1 1.413052e-04 4.648463e-08 ; 0.262739 1.073858e-01 3.495787e-02 4.427152e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 117 - O_Lyso_12 O_Lyso_14 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 119 - O_Lyso_12 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 127 + O_Lyso_12 C_Lyso_14 1 0.000000e+00 4.719913e-07 ; 0.297049 -4.719913e-07 0.000000e+00 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 118 + O_Lyso_12 O_Lyso_14 1 0.000000e+00 7.211415e-06 ; 0.372822 -7.211415e-06 0.000000e+00 9.048073e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 119 + O_Lyso_12 N_Lyso_15 1 0.000000e+00 2.427413e-07 ; 0.281036 -2.427413e-07 0.000000e+00 7.846520e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 120 + O_Lyso_12 CA_Lyso_15 1 0.000000e+00 2.060778e-06 ; 0.335868 -2.060778e-06 0.000000e+00 1.083710e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 121 + O_Lyso_12 CB_Lyso_15 1 0.000000e+00 1.594548e-06 ; 0.328766 -1.594548e-06 0.000000e+00 9.056425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 122 + O_Lyso_12 CG_Lyso_15 1 0.000000e+00 5.020372e-06 ; 0.361738 -5.020372e-06 0.000000e+00 1.575054e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 100 123 + O_Lyso_12 CD1_Lyso_15 1 0.000000e+00 1.978243e-06 ; 0.334726 -1.978243e-06 0.000000e+00 8.605355e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 100 124 + O_Lyso_12 CD2_Lyso_15 1 0.000000e+00 1.978243e-06 ; 0.334726 -1.978243e-06 0.000000e+00 8.605355e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 100 125 + O_Lyso_12 O_Lyso_15 1 0.000000e+00 9.514460e-06 ; 0.381533 -9.514460e-06 0.000000e+00 9.397105e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 127 O_Lyso_12 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 136 O_Lyso_12 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 144 - O_Lyso_12 CZ_Lyso_18 1 0.000000e+00 1.735617e-06 ; 0.331096 -1.735617e-06 1.087500e-06 1.990625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 153 - O_Lyso_12 OH_Lyso_18 1 0.000000e+00 3.664231e-07 ; 0.290847 -3.664231e-07 1.364710e-03 3.850275e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 100 154 O_Lyso_12 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 156 O_Lyso_12 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 165 O_Lyso_12 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 100 170 @@ -15071,7 +15750,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_12 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 217 O_Lyso_12 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 224 O_Lyso_12 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 100 232 - O_Lyso_12 CA_Lyso_28 1 0.000000e+00 2.195775e-06 ; 0.337649 -2.195775e-06 8.030175e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 100 234 O_Lyso_12 C_Lyso_28 1 2.332940e-03 5.369816e-06 ; 0.363365 2.533889e-01 1.888834e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 100 235 O_Lyso_12 O_Lyso_28 1 1.221844e-03 1.104681e-06 ; 0.310959 3.378584e-01 9.596267e-01 2.501750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 100 236 O_Lyso_12 N_Lyso_29 1 1.594897e-03 3.208429e-06 ; 0.355298 1.982043e-01 6.531562e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 100 237 @@ -15267,15 +15945,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_13 CZ_Lyso_14 1 9.164513e-04 1.507227e-06 ; 0.343567 1.393093e-01 2.102973e-02 7.350750e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 115 N_Lyso_13 NH1_Lyso_14 1 6.615449e-04 6.979386e-07 ; 0.319063 1.567622e-01 4.072608e-02 1.994412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 116 N_Lyso_13 NH2_Lyso_14 1 6.615449e-04 6.979386e-07 ; 0.319063 1.567622e-01 4.072608e-02 1.994412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 117 - N_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.025650e-06 ; 0.316896 -1.025650e-06 4.007750e-05 1.134050e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 101 154 - N_Lyso_13 CA_Lyso_28 1 0.000000e+00 6.906390e-06 ; 0.371482 -6.906390e-06 4.590000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 234 + N_Lyso_13 C_Lyso_14 1 0.000000e+00 9.318762e-07 ; 0.314374 -9.318762e-07 0.000000e+00 5.562466e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 118 + N_Lyso_13 O_Lyso_14 1 0.000000e+00 2.556038e-07 ; 0.282248 -2.556038e-07 0.000000e+00 2.364671e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 101 119 + N_Lyso_13 N_Lyso_15 1 0.000000e+00 3.557425e-07 ; 0.290131 -3.557425e-07 0.000000e+00 9.159425e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 101 120 + N_Lyso_13 CA_Lyso_15 1 0.000000e+00 2.217185e-06 ; 0.337922 -2.217185e-06 0.000000e+00 6.194712e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 121 + N_Lyso_13 CB_Lyso_15 1 0.000000e+00 4.144820e-06 ; 0.356007 -4.144820e-06 0.000000e+00 3.318435e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 122 + N_Lyso_13 CG_Lyso_15 1 0.000000e+00 3.016466e-06 ; 0.346703 -3.016466e-06 0.000000e+00 7.275697e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 123 + N_Lyso_13 CD1_Lyso_15 1 0.000000e+00 2.830650e-06 ; 0.344871 -2.830650e-06 0.000000e+00 1.776240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 124 + N_Lyso_13 CD2_Lyso_15 1 0.000000e+00 2.830650e-06 ; 0.344871 -2.830650e-06 0.000000e+00 1.776240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 125 N_Lyso_13 C_Lyso_28 1 1.618572e-03 8.105540e-06 ; 0.413626 8.080202e-02 6.821655e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 101 235 N_Lyso_13 O_Lyso_28 1 1.904054e-03 4.135590e-06 ; 0.359868 2.191598e-01 9.775572e-02 1.112000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 101 236 N_Lyso_13 CA_Lyso_29 1 8.082840e-03 7.969320e-05 ; 0.463066 2.049494e-01 7.436797e-02 2.500500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 238 N_Lyso_13 CB_Lyso_29 1 7.613389e-03 7.921136e-05 ; 0.467235 1.829400e-01 4.869155e-02 8.435000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 101 239 N_Lyso_13 CG1_Lyso_29 1 4.354362e-03 1.586024e-05 ; 0.392251 2.988679e-01 4.531694e-01 2.487250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 240 N_Lyso_13 CD_Lyso_29 1 1.991864e-03 3.662598e-06 ; 0.350016 2.708134e-01 2.641252e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 101 242 - N_Lyso_13 CE_Lyso_60 1 0.000000e+00 4.905459e-06 ; 0.361041 -4.905459e-06 1.615850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 101 467 CA_Lyso_13 CB_Lyso_14 1 0.000000e+00 3.538937e-05 ; 0.425670 -3.538937e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 111 CA_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.469730e-05 ; 0.413099 -2.469730e-05 9.986087e-01 8.616627e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 112 CA_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.026775e-06 ; 0.361777 -5.026775e-06 6.289215e-01 3.026980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 113 @@ -15291,9 +15974,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_13 CG_Lyso_15 1 6.225300e-03 1.161278e-04 ; 0.514987 8.343040e-02 9.106467e-01 1.828624e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 123 CA_Lyso_13 CD1_Lyso_15 1 5.876530e-03 7.831184e-05 ; 0.486913 1.102439e-01 4.904600e-01 5.878934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 124 CA_Lyso_13 CD2_Lyso_15 1 5.876530e-03 7.831184e-05 ; 0.486913 1.102439e-01 4.904600e-01 5.878934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 125 - CA_Lyso_13 CE1_Lyso_18 1 0.000000e+00 1.506678e-05 ; 0.396432 -1.506678e-05 5.247900e-04 1.305025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 151 - CA_Lyso_13 CE2_Lyso_18 1 0.000000e+00 1.506678e-05 ; 0.396432 -1.506678e-05 5.247900e-04 1.305025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 152 - CA_Lyso_13 CZ_Lyso_18 1 0.000000e+00 1.516301e-05 ; 0.396642 -1.516301e-05 5.000775e-04 2.726225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 153 + CA_Lyso_13 C_Lyso_15 1 0.000000e+00 6.239908e-06 ; 0.368354 -6.239908e-06 0.000000e+00 2.166450e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 126 + CA_Lyso_13 O_Lyso_15 1 0.000000e+00 2.455010e-06 ; 0.340804 -2.455010e-06 0.000000e+00 3.239933e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 102 127 + CA_Lyso_13 N_Lyso_16 1 0.000000e+00 7.710191e-06 ; 0.374906 -7.710191e-06 0.000000e+00 1.619352e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 102 128 + CA_Lyso_13 CA_Lyso_16 1 0.000000e+00 2.235168e-05 ; 0.409678 -2.235168e-05 0.000000e+00 7.935257e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 129 + CA_Lyso_13 CB_Lyso_16 1 0.000000e+00 1.269209e-05 ; 0.390806 -1.269209e-05 0.000000e+00 7.034507e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 130 + CA_Lyso_13 CG_Lyso_16 1 0.000000e+00 1.239103e-05 ; 0.390025 -1.239103e-05 0.000000e+00 7.600267e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 131 + CA_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.012165e-05 ; 0.383505 -1.012165e-05 0.000000e+00 5.579525e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 132 + CA_Lyso_13 CE_Lyso_16 1 0.000000e+00 1.455952e-05 ; 0.395302 -1.455952e-05 0.000000e+00 6.591905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 133 + CA_Lyso_13 NZ_Lyso_16 1 0.000000e+00 1.536931e-05 ; 0.397089 -1.536931e-05 0.000000e+00 4.620502e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 102 134 + CA_Lyso_13 CD_Lyso_17 1 0.000000e+00 2.440712e-05 ; 0.412692 -2.440712e-05 0.000000e+00 1.732737e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 142 CA_Lyso_13 CA_Lyso_28 1 1.343428e-02 1.329261e-04 ; 0.463339 3.394365e-01 9.892146e-01 2.496750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 234 CA_Lyso_13 C_Lyso_28 1 5.439622e-03 2.178431e-05 ; 0.398501 3.395734e-01 9.918254e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 235 CA_Lyso_13 O_Lyso_28 1 1.479418e-03 1.612844e-06 ; 0.320812 3.392575e-01 9.858133e-01 2.500000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 102 236 @@ -15303,19 +15993,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_13 CG1_Lyso_29 1 4.927181e-03 1.787707e-05 ; 0.391997 3.395007e-01 9.904377e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 240 CA_Lyso_13 CG2_Lyso_29 1 1.768309e-02 2.900905e-04 ; 0.504076 2.694777e-01 2.574231e-01 2.496500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 241 CA_Lyso_13 CD_Lyso_29 1 3.942010e-03 1.151539e-05 ; 0.378089 3.373625e-01 9.505148e-01 2.500250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 242 - CA_Lyso_13 C_Lyso_29 1 0.000000e+00 1.486973e-05 ; 0.395997 -1.486973e-05 5.792725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 102 243 - CA_Lyso_13 CG_Lyso_60 1 0.000000e+00 3.250164e-05 ; 0.422661 -3.250164e-05 1.250787e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 465 - CA_Lyso_13 CD_Lyso_60 1 0.000000e+00 3.407179e-05 ; 0.424326 -3.407179e-05 9.056250e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 102 466 - CA_Lyso_13 NZ_Lyso_60 1 0.000000e+00 2.480905e-05 ; 0.413254 -2.480905e-05 3.950000e-06 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 102 468 CA_Lyso_13 CA_Lyso_63 1 8.694133e-03 2.622855e-04 ; 0.557945 7.204740e-02 5.764048e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 102 489 CA_Lyso_13 CB_Lyso_63 1 7.256392e-03 8.433384e-05 ; 0.475934 1.560916e-01 2.904578e-02 2.425000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 102 490 CB_Lyso_13 CA_Lyso_14 1 0.000000e+00 3.972479e-05 ; 0.429789 -3.972479e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 110 CB_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.299381e-04 ; 0.474400 -1.299381e-04 1.037623e-01 5.132917e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 111 CB_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.648778e-04 ; 0.503408 -2.648778e-04 9.197192e-03 1.613384e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 112 CB_Lyso_13 CD_Lyso_14 1 0.000000e+00 8.225666e-05 ; 0.456665 -8.225666e-05 2.239212e-02 3.358110e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 113 - CB_Lyso_13 CZ_Lyso_14 1 0.000000e+00 8.743954e-06 ; 0.378857 -8.743954e-06 2.867475e-04 3.456252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 115 - CB_Lyso_13 NH1_Lyso_14 1 0.000000e+00 4.807576e-06 ; 0.360435 -4.807576e-06 1.923350e-04 1.404330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 116 - CB_Lyso_13 NH2_Lyso_14 1 0.000000e+00 4.807576e-06 ; 0.360435 -4.807576e-06 1.923350e-04 1.404330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 117 + CB_Lyso_13 NE_Lyso_14 1 0.000000e+00 4.251074e-06 ; 0.356759 -4.251074e-06 0.000000e+00 4.009227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 114 + CB_Lyso_13 CZ_Lyso_14 1 0.000000e+00 7.181000e-06 ; 0.372691 -7.181000e-06 2.867475e-04 3.456252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 115 CB_Lyso_13 C_Lyso_14 1 0.000000e+00 1.030785e-05 ; 0.384088 -1.030785e-05 5.841788e-01 5.221897e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 118 CB_Lyso_13 O_Lyso_14 1 0.000000e+00 2.830551e-05 ; 0.417820 -2.830551e-05 7.983107e-03 2.061530e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 119 CB_Lyso_13 N_Lyso_15 1 0.000000e+00 2.642964e-05 ; 0.415439 -2.642964e-05 2.586753e-02 9.178956e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 120 @@ -15324,7 +16009,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_13 CG_Lyso_15 1 3.964076e-03 3.519902e-05 ; 0.455056 1.116075e-01 9.096596e-01 1.062131e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 123 CB_Lyso_13 CD1_Lyso_15 1 3.216081e-03 1.917323e-05 ; 0.425822 1.348648e-01 6.969721e-01 5.201805e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 124 CB_Lyso_13 CD2_Lyso_15 1 3.216081e-03 1.917323e-05 ; 0.425822 1.348648e-01 6.969721e-01 5.201805e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 125 - CB_Lyso_13 N_Lyso_28 1 0.000000e+00 5.428195e-06 ; 0.364101 -5.428195e-06 6.373250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 233 + CB_Lyso_13 C_Lyso_15 1 0.000000e+00 3.407988e-06 ; 0.350247 -3.407988e-06 0.000000e+00 2.352185e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 126 + CB_Lyso_13 O_Lyso_15 1 0.000000e+00 2.184811e-06 ; 0.337508 -2.184811e-06 0.000000e+00 3.457148e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 127 + CB_Lyso_13 N_Lyso_16 1 0.000000e+00 3.881600e-06 ; 0.354066 -3.881600e-06 0.000000e+00 2.077217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 128 + CB_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.481737e-05 ; 0.395881 -1.481737e-05 0.000000e+00 1.112772e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 129 + CB_Lyso_13 CB_Lyso_16 1 0.000000e+00 7.290146e-06 ; 0.373160 -7.290146e-06 0.000000e+00 7.986980e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 130 + CB_Lyso_13 CG_Lyso_16 1 0.000000e+00 8.397676e-06 ; 0.377584 -8.397676e-06 0.000000e+00 8.637620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 131 + CB_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.529813e-06 ; 0.381584 -9.529813e-06 0.000000e+00 7.741405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 132 + CB_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.463273e-06 ; 0.381361 -9.463273e-06 0.000000e+00 8.794390e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 133 + CB_Lyso_13 NZ_Lyso_16 1 0.000000e+00 6.627273e-06 ; 0.370207 -6.627273e-06 0.000000e+00 6.172162e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 103 134 + CB_Lyso_13 CG1_Lyso_17 1 0.000000e+00 1.670661e-05 ; 0.399859 -1.670661e-05 0.000000e+00 2.465690e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 140 + CB_Lyso_13 CG2_Lyso_17 1 0.000000e+00 1.162128e-05 ; 0.387946 -1.162128e-05 0.000000e+00 1.526357e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 141 + CB_Lyso_13 CD_Lyso_17 1 0.000000e+00 1.306072e-05 ; 0.391739 -1.306072e-05 0.000000e+00 3.456977e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 142 CB_Lyso_13 CA_Lyso_28 1 1.228422e-02 1.318787e-04 ; 0.469683 2.860620e-01 3.541941e-01 1.071000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 234 CB_Lyso_13 C_Lyso_28 1 6.226550e-03 3.241345e-05 ; 0.416306 2.990265e-01 4.545544e-01 2.498750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 103 235 CB_Lyso_13 O_Lyso_28 1 3.488240e-03 1.024832e-05 ; 0.378449 2.968246e-01 4.356971e-01 2.498250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 103 236 @@ -15339,15 +16035,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_13 CE_Lyso_60 1 4.356363e-03 3.055945e-05 ; 0.437526 1.552539e-01 2.858132e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 467 CB_Lyso_13 CA_Lyso_63 1 7.300838e-03 1.068782e-04 ; 0.494598 1.246798e-01 1.586994e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 489 CB_Lyso_13 CB_Lyso_63 1 3.252866e-03 1.369807e-05 ; 0.401851 1.931136e-01 5.922085e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 103 490 - CB_Lyso_13 N_Lyso_64 1 0.000000e+00 6.600589e-06 ; 0.370083 -6.600589e-06 7.910000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 103 493 - CB_Lyso_13 CA_Lyso_64 1 0.000000e+00 3.224458e-05 ; 0.422381 -3.224458e-05 1.318687e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 103 494 - CB_Lyso_13 CG_Lyso_64 1 0.000000e+00 1.585115e-05 ; 0.398112 -1.585115e-05 1.209925e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 103 496 CG_Lyso_13 O_Lyso_13 1 0.000000e+00 2.582303e-06 ; 0.342242 -2.582303e-06 1.000000e+00 9.995532e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 108 CG_Lyso_13 N_Lyso_14 1 0.000000e+00 3.501481e-06 ; 0.351038 -3.501481e-06 9.999986e-01 9.999884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 109 CG_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.522342e-05 ; 0.396774 -1.522342e-05 9.997035e-01 9.891424e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 110 CG_Lyso_13 CB_Lyso_14 1 0.000000e+00 8.115968e-05 ; 0.456154 -8.115968e-05 5.485928e-01 1.910409e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 111 CG_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.608034e-05 ; 0.414979 -2.608034e-05 4.293912e-03 8.640041e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 112 CG_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.897089e-05 ; 0.404117 -1.897089e-05 1.829662e-03 2.297200e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 113 + CG_Lyso_13 NE_Lyso_14 1 0.000000e+00 8.962802e-06 ; 0.379639 -8.962802e-06 0.000000e+00 4.777430e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 114 + CG_Lyso_13 CZ_Lyso_14 1 0.000000e+00 1.528105e-05 ; 0.396898 -1.528105e-05 0.000000e+00 4.404732e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 115 + CG_Lyso_13 NH1_Lyso_14 1 0.000000e+00 8.285350e-06 ; 0.377160 -8.285350e-06 0.000000e+00 2.661233e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 116 + CG_Lyso_13 NH2_Lyso_14 1 0.000000e+00 8.285350e-06 ; 0.377160 -8.285350e-06 0.000000e+00 2.661233e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 117 CG_Lyso_13 C_Lyso_14 1 1.558835e-03 7.823248e-06 ; 0.413775 7.765210e-02 9.337114e-01 2.095445e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 118 CG_Lyso_13 O_Lyso_14 1 0.000000e+00 1.863099e-05 ; 0.403509 -1.863099e-05 5.445573e-01 1.442074e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 119 CG_Lyso_13 N_Lyso_15 1 3.628349e-03 2.498165e-05 ; 0.436166 1.317459e-01 7.570948e-01 6.000033e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 120 @@ -15356,6 +16053,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CG_Lyso_15 1 1.525580e-03 5.071459e-06 ; 0.386322 1.147300e-01 9.900315e-01 1.088563e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 123 CG_Lyso_13 CD1_Lyso_15 1 1.145158e-03 2.238929e-06 ; 0.353614 1.464302e-01 9.943076e-01 5.940286e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 124 CG_Lyso_13 CD2_Lyso_15 1 1.145158e-03 2.238929e-06 ; 0.353614 1.464302e-01 9.943076e-01 5.940286e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 125 + CG_Lyso_13 C_Lyso_15 1 0.000000e+00 7.242513e-06 ; 0.372956 -7.242513e-06 0.000000e+00 1.633165e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 126 + CG_Lyso_13 O_Lyso_15 1 0.000000e+00 6.061926e-06 ; 0.367466 -6.061926e-06 0.000000e+00 2.786727e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 127 + CG_Lyso_13 N_Lyso_16 1 0.000000e+00 7.733001e-06 ; 0.374998 -7.733001e-06 0.000000e+00 1.651572e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 128 + CG_Lyso_13 CA_Lyso_16 1 0.000000e+00 3.043187e-05 ; 0.420350 -3.043187e-05 0.000000e+00 1.293260e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 129 + CG_Lyso_13 CB_Lyso_16 1 0.000000e+00 1.666167e-05 ; 0.399770 -1.666167e-05 0.000000e+00 9.233035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 130 + CG_Lyso_13 CG_Lyso_16 1 0.000000e+00 1.646338e-05 ; 0.399371 -1.646338e-05 0.000000e+00 1.228799e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 131 + CG_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.772531e-05 ; 0.401837 -1.772531e-05 0.000000e+00 1.200579e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 132 + CG_Lyso_13 CE_Lyso_16 1 0.000000e+00 1.803092e-05 ; 0.402409 -1.803092e-05 0.000000e+00 1.533310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 133 + CG_Lyso_13 NZ_Lyso_16 1 0.000000e+00 9.493610e-06 ; 0.381463 -9.493610e-06 0.000000e+00 1.079727e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 104 134 + CG_Lyso_13 CB_Lyso_17 1 0.000000e+00 7.361571e-05 ; 0.452461 -7.361571e-05 0.000000e+00 3.220855e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 139 + CG_Lyso_13 CG1_Lyso_17 1 0.000000e+00 1.323240e-05 ; 0.392166 -1.323240e-05 0.000000e+00 5.635915e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 140 + CG_Lyso_13 CG2_Lyso_17 1 0.000000e+00 2.681631e-05 ; 0.415942 -2.681631e-05 0.000000e+00 3.365940e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 141 + CG_Lyso_13 CD_Lyso_17 1 0.000000e+00 1.216935e-05 ; 0.389439 -1.216935e-05 0.000000e+00 7.217542e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 142 + CG_Lyso_13 OH_Lyso_18 1 0.000000e+00 5.815258e-06 ; 0.366196 -5.815258e-06 0.000000e+00 1.577692e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 104 154 CG_Lyso_13 CA_Lyso_28 1 1.087306e-02 8.735500e-05 ; 0.447530 3.383422e-01 9.686022e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 234 CG_Lyso_13 C_Lyso_28 1 9.256159e-03 6.367518e-05 ; 0.436104 3.363810e-01 9.327295e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 235 CG_Lyso_13 O_Lyso_28 1 6.322751e-03 3.059388e-05 ; 0.411265 3.266763e-01 7.738447e-01 2.500250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 236 @@ -15364,8 +16075,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CB_Lyso_29 1 3.115480e-02 7.460968e-04 ; 0.536881 3.252332e-01 7.526521e-01 9.454500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 239 CG_Lyso_13 CG1_Lyso_29 1 6.987825e-03 3.594973e-05 ; 0.415488 3.395693e-01 9.917460e-01 7.013750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 240 CG_Lyso_13 CD_Lyso_29 1 7.345406e-03 3.988340e-05 ; 0.419240 3.382046e-01 9.660415e-01 1.452750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 242 - CG_Lyso_13 C_Lyso_59 1 0.000000e+00 2.456274e-05 ; 0.412911 -2.456274e-05 4.495000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 460 - CG_Lyso_13 N_Lyso_60 1 0.000000e+00 8.763883e-06 ; 0.378929 -8.763883e-06 5.160350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 462 CG_Lyso_13 CA_Lyso_60 1 2.386178e-02 4.251668e-04 ; 0.511065 3.348007e-01 9.047931e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 463 CG_Lyso_13 CB_Lyso_60 1 1.881776e-02 2.838453e-04 ; 0.497072 3.118849e-01 5.821607e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 464 CG_Lyso_13 CG_Lyso_60 1 1.393619e-02 1.459932e-04 ; 0.467769 3.325792e-01 8.669306e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 465 @@ -15373,7 +16082,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CE_Lyso_60 1 1.084071e-02 1.152539e-04 ; 0.468921 2.549175e-01 1.945216e-01 4.733500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 467 CG_Lyso_13 NZ_Lyso_60 1 5.037573e-03 5.369734e-05 ; 0.469125 1.181490e-01 1.399578e-02 5.560000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 104 468 CG_Lyso_13 O_Lyso_60 1 2.786157e-03 2.069033e-05 ; 0.441700 9.379587e-02 8.759492e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 104 470 - CG_Lyso_13 N_Lyso_63 1 0.000000e+00 1.406927e-05 ; 0.394175 -1.406927e-05 5.280000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 104 488 CG_Lyso_13 CA_Lyso_63 1 2.868042e-02 6.436236e-04 ; 0.531098 3.195060e-01 6.741125e-01 4.105500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 489 CG_Lyso_13 CB_Lyso_63 1 6.236671e-03 2.863604e-05 ; 0.407687 3.395726e-01 9.918103e-01 7.503500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 104 490 CG_Lyso_13 C_Lyso_63 1 5.037293e-03 3.770184e-05 ; 0.442277 1.682565e-01 3.670663e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 491 @@ -15382,22 +16090,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_13 CA_Lyso_64 1 9.598264e-03 1.389432e-04 ; 0.493675 1.657632e-01 3.498707e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 494 CG_Lyso_13 CB_Lyso_64 1 8.392355e-03 1.280187e-04 ; 0.498003 1.375417e-01 2.032644e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 495 CG_Lyso_13 CG_Lyso_64 1 5.744278e-03 4.950561e-05 ; 0.452797 1.666313e-01 3.557643e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 496 - CG_Lyso_13 OE1_Lyso_64 1 0.000000e+00 3.468919e-06 ; 0.350765 -3.468919e-06 1.170712e-03 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 104 498 - CG_Lyso_13 OE2_Lyso_64 1 0.000000e+00 3.468919e-06 ; 0.350765 -3.468919e-06 1.170712e-03 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 104 499 - CG_Lyso_13 CA_Lyso_67 1 0.000000e+00 6.744755e-05 ; 0.449173 -6.744755e-05 1.192980e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 104 520 CG_Lyso_13 CB_Lyso_67 1 6.839710e-03 8.917908e-05 ; 0.485144 1.311452e-01 1.797241e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 104 521 CG_Lyso_13 CG_Lyso_67 1 3.851464e-03 3.829087e-05 ; 0.463708 9.684929e-02 9.289585e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 522 CG_Lyso_13 CD1_Lyso_67 1 3.323332e-03 1.985370e-05 ; 0.425969 1.390740e-01 2.093471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 523 CG_Lyso_13 CD2_Lyso_67 1 3.323332e-03 1.985370e-05 ; 0.425969 1.390740e-01 2.093471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 524 CG_Lyso_13 CE1_Lyso_67 1 3.641698e-03 3.077574e-05 ; 0.451319 1.077307e-01 1.145333e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 525 CG_Lyso_13 CE2_Lyso_67 1 3.641698e-03 3.077574e-05 ; 0.451319 1.077307e-01 1.145333e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 526 - CG_Lyso_13 CZ_Lyso_67 1 0.000000e+00 1.653407e-05 ; 0.399514 -1.653407e-05 2.515125e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 104 527 CD1_Lyso_13 C_Lyso_13 1 0.000000e+00 2.452917e-06 ; 0.340780 -2.452917e-06 9.971045e-01 9.525231e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 107 CD1_Lyso_13 O_Lyso_13 1 4.615254e-04 7.502962e-07 ; 0.342904 7.097386e-02 6.860228e-01 1.750701e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 108 CD1_Lyso_13 N_Lyso_14 1 0.000000e+00 2.697789e-06 ; 0.343493 -2.697789e-06 9.191134e-01 2.942198e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 109 CD1_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.163395e-05 ; 0.387981 -1.163395e-05 9.119856e-01 2.414231e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 110 CD1_Lyso_13 CB_Lyso_14 1 0.000000e+00 5.131068e-06 ; 0.362396 -5.131068e-06 3.117498e-03 1.984900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 111 - CD1_Lyso_13 CD_Lyso_14 1 0.000000e+00 2.439844e-05 ; 0.412680 -2.439844e-05 2.980000e-06 4.474462e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 113 + CD1_Lyso_13 CG_Lyso_14 1 0.000000e+00 8.485580e-06 ; 0.377912 -8.485580e-06 0.000000e+00 2.614595e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 112 + CD1_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.333389e-06 ; 0.363566 -5.333389e-06 0.000000e+00 8.106292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 113 CD1_Lyso_13 C_Lyso_14 1 2.093981e-03 8.141087e-06 ; 0.396538 1.346490e-01 7.146341e-01 5.355823e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 118 CD1_Lyso_13 O_Lyso_14 1 7.880076e-04 1.402796e-06 ; 0.348132 1.106640e-01 4.451859e-01 5.293284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 119 CD1_Lyso_13 N_Lyso_15 1 2.864522e-03 1.573225e-05 ; 0.420039 1.303928e-01 1.757227e-01 1.429351e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 120 @@ -15406,7 +16111,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CG_Lyso_15 1 1.982965e-03 6.674819e-06 ; 0.387128 1.472755e-01 9.571517e-01 5.626054e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 123 CD1_Lyso_13 CD1_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 124 CD1_Lyso_13 CD2_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 125 - CD1_Lyso_13 C_Lyso_27 1 0.000000e+00 1.054877e-05 ; 0.384828 -1.054877e-05 4.550000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 231 + CD1_Lyso_13 C_Lyso_15 1 0.000000e+00 1.994372e-06 ; 0.334953 -1.994372e-06 0.000000e+00 6.189310e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 126 + CD1_Lyso_13 O_Lyso_15 1 0.000000e+00 2.824690e-06 ; 0.344811 -2.824690e-06 0.000000e+00 1.423057e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 127 + CD1_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.034676e-05 ; 0.384209 -1.034676e-05 0.000000e+00 7.291342e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 129 + CD1_Lyso_13 CB_Lyso_16 1 0.000000e+00 5.891200e-06 ; 0.366593 -5.891200e-06 0.000000e+00 5.688412e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 130 + CD1_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.541406e-06 ; 0.374215 -7.541406e-06 0.000000e+00 7.575752e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 131 + CD1_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.580023e-06 ; 0.381751 -9.580023e-06 0.000000e+00 9.459807e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 132 + CD1_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.940752e-06 ; 0.382929 -9.940752e-06 0.000000e+00 1.148444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 133 + CD1_Lyso_13 NZ_Lyso_16 1 0.000000e+00 5.140722e-06 ; 0.362453 -5.140722e-06 0.000000e+00 8.934212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 105 134 + CD1_Lyso_13 CB_Lyso_17 1 0.000000e+00 2.662549e-05 ; 0.415695 -2.662549e-05 0.000000e+00 3.193495e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 139 + CD1_Lyso_13 CG1_Lyso_17 1 0.000000e+00 9.983485e-06 ; 0.383066 -9.983485e-06 0.000000e+00 6.068075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 140 + CD1_Lyso_13 CG2_Lyso_17 1 0.000000e+00 9.545259e-06 ; 0.381636 -9.545259e-06 0.000000e+00 2.968682e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 141 + CD1_Lyso_13 CD_Lyso_17 1 0.000000e+00 8.255846e-06 ; 0.377048 -8.255846e-06 0.000000e+00 7.613540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 142 + CD1_Lyso_13 OH_Lyso_18 1 0.000000e+00 2.147638e-06 ; 0.337026 -2.147638e-06 0.000000e+00 1.800395e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 105 154 CD1_Lyso_13 N_Lyso_28 1 5.536008e-03 2.917577e-05 ; 0.417162 2.626099e-01 2.255555e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 233 CD1_Lyso_13 CA_Lyso_28 1 1.625330e-03 1.967854e-06 ; 0.326469 3.356065e-01 9.189317e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 234 CD1_Lyso_13 C_Lyso_28 1 1.596135e-03 1.899862e-06 ; 0.325543 3.352409e-01 9.124896e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 235 @@ -15417,7 +16134,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CG1_Lyso_29 1 1.748425e-03 2.267214e-06 ; 0.330223 3.370867e-01 9.454831e-01 5.368000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 240 CD1_Lyso_13 CD_Lyso_29 1 2.593788e-03 4.992736e-06 ; 0.352696 3.368763e-01 9.416634e-01 1.430175e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 242 CD1_Lyso_13 CD_Lyso_58 1 3.897215e-03 3.288987e-05 ; 0.451216 1.154481e-01 1.328696e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 452 - CD1_Lyso_13 O_Lyso_59 1 0.000000e+00 2.152215e-06 ; 0.337086 -2.152215e-06 8.590000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 461 CD1_Lyso_13 N_Lyso_60 1 3.477711e-03 2.081667e-05 ; 0.426108 1.452499e-01 2.357646e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 462 CD1_Lyso_13 CA_Lyso_60 1 6.179950e-03 2.839309e-05 ; 0.407729 3.362770e-01 9.308661e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 463 CD1_Lyso_13 CB_Lyso_60 1 2.481806e-03 6.497894e-06 ; 0.371251 2.369753e-01 1.377289e-01 1.439250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 464 @@ -15427,7 +16143,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 NZ_Lyso_60 1 3.352474e-03 1.316218e-05 ; 0.397186 2.134731e-01 8.762294e-02 4.996500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 105 468 CD1_Lyso_13 C_Lyso_60 1 3.113665e-03 1.860138e-05 ; 0.425970 1.302983e-01 1.768188e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 469 CD1_Lyso_13 O_Lyso_60 1 1.021141e-03 1.853638e-06 ; 0.349266 1.406329e-01 2.157221e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 105 470 - CD1_Lyso_13 N_Lyso_63 1 0.000000e+00 5.780746e-06 ; 0.366015 -5.780746e-06 1.027500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 105 488 CD1_Lyso_13 CA_Lyso_63 1 1.265398e-02 1.189869e-04 ; 0.459422 3.364304e-01 9.336176e-01 4.998500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 489 CD1_Lyso_13 CB_Lyso_63 1 1.815129e-03 2.429106e-06 ; 0.331963 3.390849e-01 9.825445e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 105 490 CD1_Lyso_13 C_Lyso_63 1 2.024264e-03 5.864866e-06 ; 0.377571 1.746691e-01 4.152733e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 491 @@ -15437,7 +16152,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CB_Lyso_64 1 2.564603e-03 1.137001e-05 ; 0.405313 1.446171e-01 2.329112e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 495 CD1_Lyso_13 CG_Lyso_64 1 9.097426e-04 1.233692e-06 ; 0.332696 1.677145e-01 3.632575e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 496 CD1_Lyso_13 CD_Lyso_64 1 1.883177e-03 6.798153e-06 ; 0.391667 1.304161e-01 1.772202e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 497 - CD1_Lyso_13 C_Lyso_64 1 0.000000e+00 8.498181e-06 ; 0.377958 -8.498181e-06 7.777500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 500 CD1_Lyso_13 CA_Lyso_67 1 5.091938e-03 6.309271e-05 ; 0.481042 1.027370e-01 1.040399e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 105 520 CD1_Lyso_13 CB_Lyso_67 1 1.328226e-03 3.273695e-06 ; 0.367531 1.347242e-01 1.925376e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 105 521 CD1_Lyso_13 CG_Lyso_67 1 1.394080e-03 3.896906e-06 ; 0.375323 1.246797e-01 1.586989e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 522 @@ -15445,22 +16159,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_13 CD2_Lyso_67 1 8.476815e-04 1.348432e-06 ; 0.341664 1.332222e-01 1.870525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 524 CD1_Lyso_13 CE1_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 525 CD1_Lyso_13 CE2_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 526 - CD1_Lyso_13 CZ_Lyso_67 1 0.000000e+00 4.819598e-06 ; 0.360510 -4.819598e-06 1.265982e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 105 527 CD2_Lyso_13 C_Lyso_13 1 0.000000e+00 2.452917e-06 ; 0.340780 -2.452917e-06 9.971045e-01 9.525231e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 107 CD2_Lyso_13 O_Lyso_13 1 4.615254e-04 7.502962e-07 ; 0.342904 7.097386e-02 6.860228e-01 1.750701e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 108 CD2_Lyso_13 N_Lyso_14 1 0.000000e+00 2.697789e-06 ; 0.343493 -2.697789e-06 9.191134e-01 2.942198e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 109 CD2_Lyso_13 CA_Lyso_14 1 0.000000e+00 1.163395e-05 ; 0.387981 -1.163395e-05 9.119856e-01 2.414231e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 110 CD2_Lyso_13 CB_Lyso_14 1 0.000000e+00 5.131068e-06 ; 0.362396 -5.131068e-06 3.117498e-03 1.984900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 111 - CD2_Lyso_13 CD_Lyso_14 1 0.000000e+00 2.439844e-05 ; 0.412680 -2.439844e-05 2.980000e-06 4.474462e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 113 + CD2_Lyso_13 CG_Lyso_14 1 0.000000e+00 8.485580e-06 ; 0.377912 -8.485580e-06 0.000000e+00 2.614595e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 112 + CD2_Lyso_13 CD_Lyso_14 1 0.000000e+00 5.333389e-06 ; 0.363566 -5.333389e-06 0.000000e+00 8.106292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 113 CD2_Lyso_13 C_Lyso_14 1 2.093981e-03 8.141087e-06 ; 0.396538 1.346490e-01 7.146341e-01 5.355823e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 118 CD2_Lyso_13 O_Lyso_14 1 7.880076e-04 1.402796e-06 ; 0.348132 1.106640e-01 4.451859e-01 5.293284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 119 CD2_Lyso_13 N_Lyso_15 1 2.864522e-03 1.573225e-05 ; 0.420039 1.303928e-01 1.757227e-01 1.429351e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 120 CD2_Lyso_13 CA_Lyso_15 1 8.137744e-03 1.085977e-04 ; 0.487027 1.524500e-01 5.507370e-01 2.930381e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 121 CD2_Lyso_13 CB_Lyso_15 1 3.499683e-03 4.061399e-05 ; 0.475818 7.539140e-02 1.203309e-01 2.820547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 122 CD2_Lyso_13 CG_Lyso_15 1 1.982965e-03 6.674819e-06 ; 0.387128 1.472755e-01 9.571517e-01 5.626054e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 123 - CD2_Lyso_13 CD1_Lyso_15 1 1.294444e-03 2.404654e-06 ; 0.350613 1.742022e-01 9.629786e-01 3.371426e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 124 + CD2_Lyso_13 CD1_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 124 CD2_Lyso_13 CD2_Lyso_15 1 1.468121e-03 2.710329e-06 ; 0.350249 1.988117e-01 9.546826e-01 2.081590e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 125 - CD2_Lyso_13 C_Lyso_27 1 0.000000e+00 1.054877e-05 ; 0.384828 -1.054877e-05 4.550000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 231 + CD2_Lyso_13 C_Lyso_15 1 0.000000e+00 1.994372e-06 ; 0.334953 -1.994372e-06 0.000000e+00 6.189310e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 126 + CD2_Lyso_13 O_Lyso_15 1 0.000000e+00 2.824690e-06 ; 0.344811 -2.824690e-06 0.000000e+00 1.423057e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 127 + CD2_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.034676e-05 ; 0.384209 -1.034676e-05 0.000000e+00 7.291342e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 129 + CD2_Lyso_13 CB_Lyso_16 1 0.000000e+00 5.891200e-06 ; 0.366593 -5.891200e-06 0.000000e+00 5.688412e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 130 + CD2_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.541406e-06 ; 0.374215 -7.541406e-06 0.000000e+00 7.575752e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 131 + CD2_Lyso_13 CD_Lyso_16 1 0.000000e+00 9.580023e-06 ; 0.381751 -9.580023e-06 0.000000e+00 9.459807e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 132 + CD2_Lyso_13 CE_Lyso_16 1 0.000000e+00 9.940752e-06 ; 0.382929 -9.940752e-06 0.000000e+00 1.148444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 133 + CD2_Lyso_13 NZ_Lyso_16 1 0.000000e+00 5.140722e-06 ; 0.362453 -5.140722e-06 0.000000e+00 8.934212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 106 134 + CD2_Lyso_13 CB_Lyso_17 1 0.000000e+00 2.662549e-05 ; 0.415695 -2.662549e-05 0.000000e+00 3.193495e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 139 + CD2_Lyso_13 CG1_Lyso_17 1 0.000000e+00 9.983485e-06 ; 0.383066 -9.983485e-06 0.000000e+00 6.068075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 140 + CD2_Lyso_13 CG2_Lyso_17 1 0.000000e+00 9.545259e-06 ; 0.381636 -9.545259e-06 0.000000e+00 2.968682e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 141 + CD2_Lyso_13 CD_Lyso_17 1 0.000000e+00 8.255846e-06 ; 0.377048 -8.255846e-06 0.000000e+00 7.613540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 142 + CD2_Lyso_13 OH_Lyso_18 1 0.000000e+00 2.147638e-06 ; 0.337026 -2.147638e-06 0.000000e+00 1.800395e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 106 154 CD2_Lyso_13 N_Lyso_28 1 5.536008e-03 2.917577e-05 ; 0.417162 2.626099e-01 2.255555e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 233 CD2_Lyso_13 CA_Lyso_28 1 1.625330e-03 1.967854e-06 ; 0.326469 3.356065e-01 9.189317e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 234 CD2_Lyso_13 C_Lyso_28 1 1.596135e-03 1.899862e-06 ; 0.325543 3.352409e-01 9.124896e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 235 @@ -15471,7 +16197,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CG1_Lyso_29 1 1.748425e-03 2.267214e-06 ; 0.330223 3.370867e-01 9.454831e-01 5.368000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 240 CD2_Lyso_13 CD_Lyso_29 1 2.593788e-03 4.992736e-06 ; 0.352696 3.368763e-01 9.416634e-01 1.430175e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 242 CD2_Lyso_13 CD_Lyso_58 1 3.897215e-03 3.288987e-05 ; 0.451216 1.154481e-01 1.328696e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 452 - CD2_Lyso_13 O_Lyso_59 1 0.000000e+00 2.152215e-06 ; 0.337086 -2.152215e-06 8.590000e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 461 CD2_Lyso_13 N_Lyso_60 1 3.477711e-03 2.081667e-05 ; 0.426108 1.452499e-01 2.357646e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 462 CD2_Lyso_13 CA_Lyso_60 1 6.179950e-03 2.839309e-05 ; 0.407729 3.362770e-01 9.308661e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 463 CD2_Lyso_13 CB_Lyso_60 1 2.481806e-03 6.497894e-06 ; 0.371251 2.369753e-01 1.377289e-01 1.439250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 464 @@ -15481,7 +16206,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 NZ_Lyso_60 1 3.352474e-03 1.316218e-05 ; 0.397186 2.134731e-01 8.762294e-02 4.996500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 106 468 CD2_Lyso_13 C_Lyso_60 1 3.113665e-03 1.860138e-05 ; 0.425970 1.302983e-01 1.768188e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 469 CD2_Lyso_13 O_Lyso_60 1 1.021141e-03 1.853638e-06 ; 0.349266 1.406329e-01 2.157221e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 106 470 - CD2_Lyso_13 N_Lyso_63 1 0.000000e+00 5.780746e-06 ; 0.366015 -5.780746e-06 1.027500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 106 488 CD2_Lyso_13 CA_Lyso_63 1 1.265398e-02 1.189869e-04 ; 0.459422 3.364304e-01 9.336176e-01 4.998500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 489 CD2_Lyso_13 CB_Lyso_63 1 1.815129e-03 2.429106e-06 ; 0.331963 3.390849e-01 9.825445e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 106 490 CD2_Lyso_13 C_Lyso_63 1 2.024264e-03 5.864866e-06 ; 0.377571 1.746691e-01 4.152733e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 491 @@ -15491,7 +16215,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CB_Lyso_64 1 2.564603e-03 1.137001e-05 ; 0.405313 1.446171e-01 2.329112e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 495 CD2_Lyso_13 CG_Lyso_64 1 9.097426e-04 1.233692e-06 ; 0.332696 1.677145e-01 3.632575e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 496 CD2_Lyso_13 CD_Lyso_64 1 1.883177e-03 6.798153e-06 ; 0.391667 1.304161e-01 1.772202e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 497 - CD2_Lyso_13 C_Lyso_64 1 0.000000e+00 8.498181e-06 ; 0.377958 -8.498181e-06 7.777500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 500 CD2_Lyso_13 CA_Lyso_67 1 5.091938e-03 6.309271e-05 ; 0.481042 1.027370e-01 1.040399e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 106 520 CD2_Lyso_13 CB_Lyso_67 1 1.328226e-03 3.273695e-06 ; 0.367531 1.347242e-01 1.925376e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 106 521 CD2_Lyso_13 CG_Lyso_67 1 1.394080e-03 3.896906e-06 ; 0.375323 1.246797e-01 1.586989e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 522 @@ -15499,7 +16222,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_13 CD2_Lyso_67 1 8.476815e-04 1.348432e-06 ; 0.341664 1.332222e-01 1.870525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 524 CD2_Lyso_13 CE1_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 525 CD2_Lyso_13 CE2_Lyso_67 1 1.681471e-03 6.013729e-06 ; 0.391059 1.175371e-01 1.383197e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 526 - CD2_Lyso_13 CZ_Lyso_67 1 0.000000e+00 4.819598e-06 ; 0.360510 -4.819598e-06 1.265982e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 106 527 C_Lyso_13 CG_Lyso_14 1 0.000000e+00 3.519829e-06 ; 0.351191 -3.519829e-06 1.000000e+00 9.995804e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 112 C_Lyso_13 CD_Lyso_14 1 0.000000e+00 1.202583e-06 ; 0.321127 -1.202583e-06 8.617055e-01 4.249060e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 113 C_Lyso_13 NE_Lyso_14 1 3.843773e-04 4.453226e-07 ; 0.324080 8.294321e-02 1.052013e-01 2.132392e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 114 @@ -15513,20 +16235,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_13 CG_Lyso_15 1 2.042945e-03 1.426168e-05 ; 0.437172 7.316148e-02 9.009351e-01 2.204373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 123 C_Lyso_13 CD1_Lyso_15 1 1.525069e-03 7.924256e-06 ; 0.416177 7.337706e-02 2.908965e-01 7.088077e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 124 C_Lyso_13 CD2_Lyso_15 1 1.525069e-03 7.924256e-06 ; 0.416177 7.337706e-02 2.908965e-01 7.088077e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 125 - C_Lyso_13 CE1_Lyso_18 1 0.000000e+00 3.744248e-06 ; 0.353005 -3.744248e-06 8.052000e-05 5.947750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 151 - C_Lyso_13 CE2_Lyso_18 1 0.000000e+00 3.744248e-06 ; 0.353005 -3.744248e-06 8.052000e-05 5.947750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 152 - C_Lyso_13 CZ_Lyso_18 1 0.000000e+00 3.466158e-06 ; 0.350742 -3.466158e-06 1.621725e-04 6.133000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 153 - C_Lyso_13 OH_Lyso_18 1 0.000000e+00 1.433970e-06 ; 0.325870 -1.433970e-06 2.704375e-04 2.794600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 107 154 - C_Lyso_13 N_Lyso_28 1 0.000000e+00 1.982985e-06 ; 0.334793 -1.982985e-06 1.836675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 233 + C_Lyso_13 C_Lyso_15 1 0.000000e+00 1.436153e-06 ; 0.325912 -1.436153e-06 0.000000e+00 3.321174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 126 + C_Lyso_13 O_Lyso_15 1 0.000000e+00 5.103964e-07 ; 0.298992 -5.103964e-07 0.000000e+00 2.801824e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 107 127 + C_Lyso_13 N_Lyso_16 1 0.000000e+00 1.656710e-06 ; 0.329815 -1.656710e-06 0.000000e+00 2.744865e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 128 + C_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.537927e-05 ; 0.397110 -1.537927e-05 0.000000e+00 4.627032e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 129 + C_Lyso_13 CB_Lyso_16 1 0.000000e+00 7.181767e-06 ; 0.372694 -7.181767e-06 0.000000e+00 3.458990e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 130 + C_Lyso_13 CG_Lyso_16 1 0.000000e+00 7.484241e-06 ; 0.373978 -7.484241e-06 0.000000e+00 4.727560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 131 + C_Lyso_13 CD_Lyso_16 1 0.000000e+00 6.860009e-06 ; 0.371273 -6.860009e-06 0.000000e+00 2.480910e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 132 + C_Lyso_13 CE_Lyso_16 1 0.000000e+00 7.083101e-06 ; 0.372265 -7.083101e-06 0.000000e+00 3.123837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 133 + C_Lyso_13 NZ_Lyso_16 1 0.000000e+00 2.780501e-06 ; 0.344358 -2.780501e-06 0.000000e+00 2.285460e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 107 134 C_Lyso_13 CA_Lyso_28 1 9.241765e-03 7.005961e-05 ; 0.443219 3.047770e-01 5.077407e-01 1.949500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 234 C_Lyso_13 C_Lyso_28 1 6.604177e-03 3.436911e-05 ; 0.416286 3.172555e-01 6.455429e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 107 235 C_Lyso_13 O_Lyso_28 1 2.060380e-03 3.165455e-06 ; 0.339689 3.352730e-01 9.130535e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 107 236 - C_Lyso_13 N_Lyso_29 1 0.000000e+00 1.818749e-06 ; 0.332390 -1.818749e-06 3.745025e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 107 237 C_Lyso_13 CA_Lyso_29 1 5.762097e-03 8.741426e-05 ; 0.497546 9.495521e-02 8.957102e-03 7.907500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 107 238 C_Lyso_13 CG1_Lyso_29 1 8.048235e-03 7.714573e-05 ; 0.460895 2.099082e-01 8.181379e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 240 C_Lyso_13 CD_Lyso_29 1 4.894957e-03 3.484116e-05 ; 0.438589 1.719274e-01 3.939329e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 107 242 - C_Lyso_13 CD_Lyso_60 1 0.000000e+00 7.360239e-06 ; 0.373457 -7.360239e-06 4.991700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 466 - C_Lyso_13 CE_Lyso_60 1 0.000000e+00 7.358495e-06 ; 0.373450 -7.358495e-06 5.000700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 107 467 O_Lyso_13 O_Lyso_13 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 108 O_Lyso_13 CB_Lyso_14 1 0.000000e+00 1.377918e-05 ; 0.393491 -1.377918e-05 9.999960e-01 9.999546e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 111 O_Lyso_13 CG_Lyso_14 1 0.000000e+00 2.407204e-06 ; 0.340246 -2.407204e-06 9.827977e-01 6.498728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 112 @@ -15543,8 +16266,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 CG_Lyso_15 1 0.000000e+00 4.901999e-06 ; 0.361020 -4.901999e-06 5.529718e-01 2.316592e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 108 123 O_Lyso_13 CD1_Lyso_15 1 0.000000e+00 5.052947e-06 ; 0.361933 -5.052947e-06 1.275714e-01 9.990718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 124 O_Lyso_13 CD2_Lyso_15 1 0.000000e+00 5.052947e-06 ; 0.361933 -5.052947e-06 1.275714e-01 9.990718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 125 - O_Lyso_13 O_Lyso_15 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 127 - O_Lyso_13 O_Lyso_16 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 136 + O_Lyso_13 C_Lyso_15 1 0.000000e+00 4.583534e-07 ; 0.296324 -4.583534e-07 0.000000e+00 2.117661e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 108 126 + O_Lyso_13 O_Lyso_15 1 0.000000e+00 6.342747e-06 ; 0.368856 -6.342747e-06 0.000000e+00 8.037087e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 127 + O_Lyso_13 N_Lyso_16 1 0.000000e+00 5.706857e-07 ; 0.301786 -5.706857e-07 0.000000e+00 4.964562e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 108 128 + O_Lyso_13 CA_Lyso_16 1 0.000000e+00 1.993774e-06 ; 0.334945 -1.993774e-06 0.000000e+00 7.877405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 108 129 + O_Lyso_13 CB_Lyso_16 1 0.000000e+00 2.095159e-06 ; 0.336332 -2.095159e-06 0.000000e+00 6.804860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 130 + O_Lyso_13 CG_Lyso_16 1 0.000000e+00 2.553724e-06 ; 0.341925 -2.553724e-06 0.000000e+00 8.430405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 131 + O_Lyso_13 CD_Lyso_16 1 0.000000e+00 1.208451e-06 ; 0.321257 -1.208451e-06 0.000000e+00 5.645172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 132 + O_Lyso_13 CE_Lyso_16 1 0.000000e+00 2.860256e-06 ; 0.345171 -2.860256e-06 0.000000e+00 6.404972e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 133 + O_Lyso_13 NZ_Lyso_16 1 0.000000e+00 9.717087e-07 ; 0.315472 -9.717087e-07 0.000000e+00 4.545662e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 108 134 + O_Lyso_13 O_Lyso_16 1 0.000000e+00 3.554496e-06 ; 0.351478 -3.554496e-06 0.000000e+00 4.828412e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 136 O_Lyso_13 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 144 O_Lyso_13 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 156 O_Lyso_13 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 165 @@ -15560,7 +16291,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 217 O_Lyso_13 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 224 O_Lyso_13 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 232 - O_Lyso_13 CA_Lyso_28 1 0.000000e+00 2.531972e-06 ; 0.341682 -2.531972e-06 2.696525e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 234 O_Lyso_13 O_Lyso_28 1 7.281001e-03 4.886683e-05 ; 0.434314 2.712114e-01 2.661558e-01 1.412750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 108 236 O_Lyso_13 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 244 O_Lyso_13 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 248 @@ -15600,9 +16330,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 446 O_Lyso_13 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 454 O_Lyso_13 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 461 - O_Lyso_13 CD_Lyso_60 1 0.000000e+00 2.342250e-06 ; 0.339471 -2.342250e-06 4.991675e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 466 - O_Lyso_13 CE_Lyso_60 1 0.000000e+00 2.341994e-06 ; 0.339468 -2.341994e-06 4.995825e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 108 467 - O_Lyso_13 NZ_Lyso_60 1 0.000000e+00 1.005075e-06 ; 0.316361 -1.005075e-06 3.507225e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 108 468 O_Lyso_13 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 470 O_Lyso_13 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 475 O_Lyso_13 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 476 @@ -15610,7 +16337,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_13 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 484 O_Lyso_13 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 485 O_Lyso_13 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 487 - O_Lyso_13 CB_Lyso_63 1 0.000000e+00 1.747378e-06 ; 0.331283 -1.747378e-06 4.998275e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 108 490 O_Lyso_13 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 108 492 O_Lyso_13 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 498 O_Lyso_13 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 108 499 @@ -15750,6 +16476,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_14 CG_Lyso_15 1 2.383603e-03 1.854338e-05 ; 0.445136 7.659827e-02 8.512744e-01 1.949575e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 123 N_Lyso_14 CD1_Lyso_15 1 2.151603e-03 1.191233e-05 ; 0.420603 9.715549e-02 1.787886e-01 2.756856e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 124 N_Lyso_14 CD2_Lyso_15 1 2.151603e-03 1.191233e-05 ; 0.420603 9.715549e-02 1.787886e-01 2.756856e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 125 + N_Lyso_14 C_Lyso_15 1 0.000000e+00 8.876116e-07 ; 0.313102 -8.876116e-07 0.000000e+00 4.678957e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 126 + N_Lyso_14 O_Lyso_15 1 0.000000e+00 2.365128e-07 ; 0.280428 -2.365128e-07 0.000000e+00 1.988434e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 109 127 + N_Lyso_14 N_Lyso_16 1 0.000000e+00 9.394215e-07 ; 0.314585 -9.394215e-07 0.000000e+00 2.327017e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 109 128 + N_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.547140e-06 ; 0.327940 -1.547140e-06 0.000000e+00 1.711772e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 109 134 N_Lyso_14 CE1_Lyso_18 1 3.651623e-03 1.542970e-05 ; 0.402080 2.160500e-01 9.207738e-02 2.440250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 151 N_Lyso_14 CE2_Lyso_18 1 3.651623e-03 1.542970e-05 ; 0.402080 2.160500e-01 9.207738e-02 2.440250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 152 N_Lyso_14 N_Lyso_28 1 3.438672e-03 1.158220e-05 ; 0.387169 2.552292e-01 1.956919e-01 1.412500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 109 233 @@ -15757,7 +16487,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_14 C_Lyso_28 1 2.461488e-03 4.472688e-06 ; 0.349324 3.386621e-01 9.745846e-01 2.499750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 109 235 N_Lyso_14 O_Lyso_28 1 4.501554e-04 1.492617e-07 ; 0.263086 3.394036e-01 9.885899e-01 2.501000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 109 236 N_Lyso_14 CA_Lyso_29 1 8.681052e-03 9.973869e-05 ; 0.475024 1.888953e-01 5.460369e-02 1.730000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 238 - N_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.345439e-05 ; 0.392710 -1.345439e-05 8.980000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 109 239 N_Lyso_14 CG1_Lyso_29 1 4.003468e-03 2.988166e-05 ; 0.442074 1.340936e-01 1.902155e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 109 240 N_Lyso_14 CD_Lyso_29 1 2.462797e-03 1.461268e-05 ; 0.425484 1.037689e-01 1.061264e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 109 242 CA_Lyso_14 NE_Lyso_14 1 0.000000e+00 3.769835e-06 ; 0.353205 -3.769835e-06 9.999728e-01 9.995646e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 114 @@ -15769,16 +16498,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_14 CD1_Lyso_15 1 0.000000e+00 2.204265e-05 ; 0.409203 -2.204265e-05 9.930312e-01 5.022739e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 124 CA_Lyso_14 CD2_Lyso_15 1 0.000000e+00 2.204265e-05 ; 0.409203 -2.204265e-05 9.930312e-01 5.022739e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 125 CA_Lyso_14 C_Lyso_15 1 0.000000e+00 1.712075e-05 ; 0.400676 -1.712075e-05 9.999994e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 126 + CA_Lyso_14 O_Lyso_15 1 0.000000e+00 4.728729e-06 ; 0.359939 -4.728729e-06 0.000000e+00 7.544178e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 127 CA_Lyso_14 N_Lyso_16 1 0.000000e+00 3.315702e-06 ; 0.349447 -3.315702e-06 9.999961e-01 4.403386e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 128 CA_Lyso_14 CA_Lyso_16 1 0.000000e+00 2.955428e-05 ; 0.419326 -2.955428e-05 9.998846e-01 4.241537e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 129 CA_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.908359e-05 ; 0.437433 -4.908359e-05 1.276741e-01 1.001502e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 130 CA_Lyso_14 CG_Lyso_16 1 0.000000e+00 5.614146e-05 ; 0.442358 -5.614146e-05 3.588624e-02 1.225084e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 131 CA_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.350351e-05 ; 0.392829 -1.350351e-05 4.250250e-03 3.580374e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 132 CA_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.558958e-05 ; 0.397560 -1.558958e-05 3.787662e-03 3.897307e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 133 + CA_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.102212e-05 ; 0.386238 -1.102212e-05 0.000000e+00 2.580931e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 110 134 CA_Lyso_14 C_Lyso_16 1 9.509660e-03 1.250962e-04 ; 0.485862 1.807281e-01 5.420979e-01 1.673932e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 135 CA_Lyso_14 O_Lyso_16 1 3.857235e-03 1.907353e-05 ; 0.412755 1.950119e-01 9.196122e-01 2.157227e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 136 - CA_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.248885e-05 ; 0.456772 -8.248885e-05 2.965000e-06 7.017730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 138 - CA_Lyso_14 CA_Lyso_18 1 0.000000e+00 1.012525e-04 ; 0.464641 -1.012525e-04 4.087250e-05 2.824300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 146 + CA_Lyso_14 CA_Lyso_17 1 0.000000e+00 2.050384e-05 ; 0.406743 -2.050384e-05 2.965000e-06 7.017730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 138 + CA_Lyso_14 CB_Lyso_17 1 0.000000e+00 2.804810e-05 ; 0.417502 -2.804810e-05 0.000000e+00 9.171617e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 139 + CA_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.905543e-05 ; 0.404267 -1.905543e-05 0.000000e+00 1.081892e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 140 + CA_Lyso_14 CG2_Lyso_17 1 0.000000e+00 1.129099e-05 ; 0.387015 -1.129099e-05 0.000000e+00 6.169015e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 141 + CA_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.756108e-05 ; 0.401525 -1.756108e-05 0.000000e+00 8.066597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 142 CA_Lyso_14 CB_Lyso_18 1 2.161936e-02 4.649195e-04 ; 0.527338 2.513321e-01 1.815537e-01 4.664525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 147 CA_Lyso_14 CG_Lyso_18 1 1.487273e-02 2.025421e-04 ; 0.488676 2.730271e-01 2.756192e-01 9.708250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 148 CA_Lyso_14 CD1_Lyso_18 1 8.516954e-03 5.336287e-05 ; 0.429364 3.398360e-01 9.968499e-01 3.131275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 149 @@ -15796,30 +16530,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_14 CA_Lyso_28 1 7.514228e-03 4.151742e-05 ; 0.420460 3.399996e-01 9.999927e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 234 CA_Lyso_14 C_Lyso_28 1 7.652427e-03 4.309644e-05 ; 0.421800 3.397011e-01 9.942649e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 110 235 CA_Lyso_14 O_Lyso_28 1 2.177563e-03 3.487717e-06 ; 0.342054 3.398914e-01 9.979126e-01 2.501000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 110 236 - CA_Lyso_14 N_Lyso_29 1 0.000000e+00 7.901488e-06 ; 0.375672 -7.901488e-06 1.086832e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 110 237 CA_Lyso_14 CA_Lyso_29 1 3.124747e-02 1.061035e-03 ; 0.569053 2.300595e-01 1.205676e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 110 238 - CA_Lyso_14 CD_Lyso_58 1 0.000000e+00 2.379779e-05 ; 0.411824 -2.379779e-05 1.417300e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 110 452 - CA_Lyso_14 CE_Lyso_60 1 0.000000e+00 3.949211e-05 ; 0.429578 -3.949211e-05 2.970600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 110 467 CB_Lyso_14 CZ_Lyso_14 1 0.000000e+00 2.633999e-05 ; 0.415322 -2.633999e-05 9.999220e-01 9.994823e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 115 CB_Lyso_14 NH1_Lyso_14 1 0.000000e+00 1.913956e-05 ; 0.404415 -1.913956e-05 1.233915e-01 3.506994e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 116 CB_Lyso_14 NH2_Lyso_14 1 0.000000e+00 1.913956e-05 ; 0.404415 -1.913956e-05 1.233915e-01 3.506994e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 117 CB_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.764014e-05 ; 0.436346 -4.764014e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 121 CB_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.291322e-04 ; 0.474154 -1.291322e-04 8.908377e-02 5.032839e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 122 CB_Lyso_14 CG_Lyso_15 1 0.000000e+00 1.891523e-04 ; 0.489479 -1.891523e-04 1.961937e-01 2.717238e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 123 - CB_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.084088e-05 ; 0.385705 -1.084088e-05 1.042912e-03 5.774551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 124 - CB_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.084088e-05 ; 0.385705 -1.084088e-05 1.042912e-03 5.774551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 125 + CB_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.021275e-05 ; 0.383791 -1.021275e-05 5.122550e-04 2.589381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 124 + CB_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.021275e-05 ; 0.383791 -1.021275e-05 5.122550e-04 2.589381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 125 CB_Lyso_14 C_Lyso_15 1 0.000000e+00 1.499940e-05 ; 0.396284 -1.499940e-05 5.206169e-01 6.041145e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 126 + CB_Lyso_14 O_Lyso_15 1 0.000000e+00 1.954114e-06 ; 0.334384 -1.954114e-06 0.000000e+00 2.696024e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 127 CB_Lyso_14 N_Lyso_16 1 2.611831e-03 1.340011e-05 ; 0.415299 1.272688e-01 8.371175e-01 7.231111e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 128 CB_Lyso_14 CA_Lyso_16 1 6.566443e-03 9.794077e-05 ; 0.496141 1.100619e-01 9.394165e-01 1.129989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 129 CB_Lyso_14 CB_Lyso_16 1 0.000000e+00 7.353970e-05 ; 0.452422 -7.353970e-05 3.305277e-02 5.539267e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 130 CB_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.621229e-05 ; 0.415154 -2.621229e-05 2.930501e-02 7.029826e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 131 CB_Lyso_14 CD_Lyso_16 1 0.000000e+00 8.788378e-06 ; 0.379017 -8.788378e-06 3.607797e-03 3.494245e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 132 CB_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.140675e-05 ; 0.387344 -1.140675e-05 4.556907e-03 4.312752e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 133 + CB_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.435396e-06 ; 0.377725 -8.435396e-06 0.000000e+00 2.831064e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 111 134 CB_Lyso_14 C_Lyso_16 1 5.784543e-03 4.553283e-05 ; 0.446008 1.837187e-01 5.998135e-01 1.748574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 135 CB_Lyso_14 O_Lyso_16 1 1.367961e-03 2.463470e-06 ; 0.348802 1.899065e-01 9.747729e-01 2.522668e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 136 + CB_Lyso_14 N_Lyso_17 1 0.000000e+00 3.773858e-06 ; 0.353236 -3.773858e-06 0.000000e+00 1.714763e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 137 CB_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.890147e-05 ; 0.463732 -9.890147e-05 2.989785e-02 1.040668e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 138 - CB_Lyso_14 C_Lyso_17 1 0.000000e+00 1.022091e-05 ; 0.383817 -1.022091e-05 2.600000e-05 4.011750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 143 - CB_Lyso_14 N_Lyso_18 1 0.000000e+00 3.982028e-06 ; 0.354820 -3.982028e-06 8.358975e-04 5.122500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 145 + CB_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.820990e-05 ; 0.402741 -1.820990e-05 0.000000e+00 1.019473e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 139 + CB_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.611898e-05 ; 0.398668 -1.611898e-05 0.000000e+00 1.075968e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 140 + CB_Lyso_14 CG2_Lyso_17 1 0.000000e+00 1.233399e-05 ; 0.389875 -1.233399e-05 0.000000e+00 6.012802e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 141 + CB_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.882461e-05 ; 0.403857 -1.882461e-05 0.000000e+00 9.383122e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 142 CB_Lyso_14 CA_Lyso_18 1 2.319578e-02 4.669820e-04 ; 0.521573 2.880434e-01 3.679599e-01 5.479475e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 146 CB_Lyso_14 CB_Lyso_18 1 8.262048e-03 5.035710e-05 ; 0.427394 3.388868e-01 9.788078e-01 7.714900e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 147 CB_Lyso_14 CG_Lyso_18 1 3.794691e-03 1.059094e-05 ; 0.375226 3.399058e-01 9.981889e-01 2.071100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 148 @@ -15834,33 +16570,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_14 CG1_Lyso_27 1 1.228525e-02 1.531778e-04 ; 0.481543 2.463273e-01 1.648844e-01 2.180000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 228 CB_Lyso_14 CD_Lyso_27 1 9.108592e-03 8.800359e-05 ; 0.461503 2.356905e-01 1.343657e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 111 230 CB_Lyso_14 C_Lyso_27 1 8.313702e-03 6.126412e-05 ; 0.441132 2.820478e-01 3.278650e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 231 - CB_Lyso_14 O_Lyso_27 1 0.000000e+00 3.492610e-06 ; 0.350964 -3.492610e-06 1.193000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 232 CB_Lyso_14 N_Lyso_28 1 4.514685e-03 1.560480e-05 ; 0.388841 3.265403e-01 7.718223e-01 1.856000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 233 CB_Lyso_14 CA_Lyso_28 1 9.704049e-03 7.004748e-05 ; 0.439616 3.360884e-01 9.274935e-01 2.496500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 111 234 CB_Lyso_14 C_Lyso_28 1 7.491022e-03 4.296483e-05 ; 0.423086 3.265194e-01 7.715133e-01 2.267500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 111 235 CB_Lyso_14 O_Lyso_28 1 1.871237e-03 2.593145e-06 ; 0.333900 3.375754e-01 9.544165e-01 2.499750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 111 236 - CB_Lyso_14 N_Lyso_29 1 0.000000e+00 6.959300e-06 ; 0.371718 -6.959300e-06 4.177500e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 111 237 CB_Lyso_14 CA_Lyso_29 1 1.309891e-02 3.048510e-04 ; 0.534329 1.407093e-01 2.160396e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 111 238 CG_Lyso_14 NH1_Lyso_14 1 0.000000e+00 3.870919e-06 ; 0.353985 -3.870919e-06 9.997907e-01 9.972042e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 116 CG_Lyso_14 NH2_Lyso_14 1 0.000000e+00 3.870919e-06 ; 0.353985 -3.870919e-06 9.997907e-01 9.972042e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 117 CG_Lyso_14 O_Lyso_14 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.901200e-01 9.671089e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 119 CG_Lyso_14 N_Lyso_15 1 0.000000e+00 5.726235e-05 ; 0.443087 -5.726235e-05 9.940769e-01 9.910703e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 120 CG_Lyso_14 CA_Lyso_15 1 0.000000e+00 3.075768e-04 ; 0.509717 -3.075768e-04 5.705048e-01 8.095818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 121 - CG_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.615638e-05 ; 0.398745 -1.615638e-05 4.174875e-04 1.557642e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 122 - CG_Lyso_14 CG_Lyso_15 1 0.000000e+00 4.321047e-05 ; 0.432812 -4.321047e-05 2.629025e-04 1.015270e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 123 + CG_Lyso_14 CB_Lyso_15 1 0.000000e+00 1.323317e-05 ; 0.392168 -1.323317e-05 4.174875e-04 1.557642e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 122 + CG_Lyso_14 CG_Lyso_15 1 0.000000e+00 3.493804e-05 ; 0.425215 -3.493804e-05 2.629025e-04 1.015270e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 123 + CG_Lyso_14 CD1_Lyso_15 1 0.000000e+00 1.141329e-05 ; 0.387362 -1.141329e-05 0.000000e+00 1.847396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 124 + CG_Lyso_14 CD2_Lyso_15 1 0.000000e+00 1.141329e-05 ; 0.387362 -1.141329e-05 0.000000e+00 1.847396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 125 CG_Lyso_14 C_Lyso_15 1 0.000000e+00 6.170297e-06 ; 0.368009 -6.170297e-06 1.962585e-03 2.683267e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 126 + CG_Lyso_14 O_Lyso_15 1 0.000000e+00 3.443228e-06 ; 0.350548 -3.443228e-06 0.000000e+00 1.923352e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 127 CG_Lyso_14 N_Lyso_16 1 0.000000e+00 1.288304e-05 ; 0.391292 -1.288304e-05 1.150935e-02 4.474739e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 128 CG_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.166683e-04 ; 0.470160 -1.166683e-04 4.274652e-02 1.101981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 129 CG_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.058082e-05 ; 0.384925 -1.058082e-05 4.226767e-03 5.218439e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 130 CG_Lyso_14 CG_Lyso_16 1 0.000000e+00 6.931680e-05 ; 0.450198 -6.931680e-05 9.284132e-03 5.751952e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 131 CG_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.030735e-05 ; 0.384086 -1.030735e-05 2.929512e-03 3.521603e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 132 CG_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.124074e-05 ; 0.386871 -1.124074e-05 4.932292e-03 3.835480e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 133 - CG_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.093978e-05 ; 0.385997 -1.093978e-05 1.914225e-04 2.443390e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 112 134 + CG_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.986498e-06 ; 0.379722 -8.986498e-06 1.914225e-04 2.443390e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 112 134 CG_Lyso_14 C_Lyso_16 1 0.000000e+00 1.388373e-05 ; 0.393739 -1.388373e-05 1.251523e-02 1.057781e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 135 CG_Lyso_14 O_Lyso_16 1 1.267322e-03 3.043455e-06 ; 0.365943 1.319311e-01 1.919522e-01 1.515823e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 136 CG_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.208527e-05 ; 0.389214 -1.208527e-05 1.479817e-03 7.891060e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 138 - CG_Lyso_14 C_Lyso_17 1 0.000000e+00 7.541193e-06 ; 0.374214 -7.541193e-06 4.140700e-04 3.040875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 143 - CG_Lyso_14 N_Lyso_18 1 0.000000e+00 4.535238e-06 ; 0.358688 -4.535238e-06 3.122900e-04 6.096000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 145 + CG_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.386512e-05 ; 0.393695 -1.386512e-05 0.000000e+00 7.699122e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 139 + CG_Lyso_14 CG1_Lyso_17 1 0.000000e+00 9.808155e-06 ; 0.382501 -9.808155e-06 0.000000e+00 9.780702e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 140 + CG_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.231645e-06 ; 0.362983 -5.231645e-06 0.000000e+00 5.560915e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 141 CG_Lyso_14 CA_Lyso_18 1 1.842605e-02 3.288599e-04 ; 0.511207 2.581033e-01 2.068195e-01 3.892350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 146 CG_Lyso_14 CB_Lyso_18 1 6.439326e-03 3.093467e-05 ; 0.410772 3.351007e-01 9.100316e-01 9.813225e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 147 CG_Lyso_14 CG_Lyso_18 1 2.915308e-03 6.278137e-06 ; 0.359356 3.384372e-01 9.703757e-01 3.034025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 148 @@ -15871,28 +16609,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_14 CZ_Lyso_18 1 3.295811e-03 8.637087e-06 ; 0.371308 3.144107e-01 8.906772e-01 2.099900e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 153 CG_Lyso_14 OH_Lyso_18 1 3.551777e-03 1.377791e-05 ; 0.396390 2.289011e-01 2.353899e-01 2.876520e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 112 154 CG_Lyso_14 CA_Lyso_27 1 1.568682e-02 3.400760e-04 ; 0.528048 1.808980e-01 4.681542e-02 2.496500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 112 226 - CG_Lyso_14 CD_Lyso_27 1 0.000000e+00 1.335264e-05 ; 0.392462 -1.335264e-05 5.088150e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 112 230 - CG_Lyso_14 C_Lyso_27 1 0.000000e+00 6.594159e-06 ; 0.370052 -6.594159e-06 1.101302e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 231 CG_Lyso_14 N_Lyso_28 1 2.317203e-03 1.637566e-05 ; 0.438066 8.197270e-02 6.977070e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 112 233 CG_Lyso_14 CA_Lyso_28 1 9.684163e-03 1.339077e-04 ; 0.489919 1.750889e-01 4.186421e-02 2.222500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 112 234 CG_Lyso_14 C_Lyso_28 1 6.359645e-03 5.302269e-05 ; 0.450303 1.906971e-01 5.653007e-02 8.875000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 112 235 CG_Lyso_14 O_Lyso_28 1 2.902879e-03 7.088735e-06 ; 0.366964 2.971866e-01 4.387426e-01 3.324750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 112 236 CD_Lyso_14 C_Lyso_14 1 0.000000e+00 4.365057e-05 ; 0.433177 -4.365057e-05 9.917538e-01 9.943128e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 118 - CD_Lyso_14 O_Lyso_14 1 0.000000e+00 2.949110e-06 ; 0.346052 -2.949110e-06 1.285472e-03 2.758998e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 119 + CD_Lyso_14 O_Lyso_14 1 0.000000e+00 2.913947e-06 ; 0.345706 -2.913947e-06 1.285472e-03 2.758998e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 119 CD_Lyso_14 N_Lyso_15 1 0.000000e+00 5.185209e-05 ; 0.439438 -5.185209e-05 3.621935e-02 3.280739e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 120 CD_Lyso_14 CA_Lyso_15 1 0.000000e+00 2.418968e-05 ; 0.412385 -2.418968e-05 4.362627e-03 2.757801e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 121 - CD_Lyso_14 N_Lyso_16 1 0.000000e+00 1.425102e-06 ; 0.325702 -1.425102e-06 9.592175e-04 6.498112e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 128 + CD_Lyso_14 CB_Lyso_15 1 0.000000e+00 8.164337e-06 ; 0.376698 -8.164337e-06 0.000000e+00 2.408705e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 122 + CD_Lyso_14 CG_Lyso_15 1 0.000000e+00 2.227561e-05 ; 0.409562 -2.227561e-05 0.000000e+00 4.244452e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 123 + CD_Lyso_14 CD1_Lyso_15 1 0.000000e+00 6.367624e-06 ; 0.368976 -6.367624e-06 0.000000e+00 8.180240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 124 + CD_Lyso_14 CD2_Lyso_15 1 0.000000e+00 6.367624e-06 ; 0.368976 -6.367624e-06 0.000000e+00 8.180240e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 125 + CD_Lyso_14 C_Lyso_15 1 0.000000e+00 3.974741e-06 ; 0.354766 -3.974741e-06 0.000000e+00 4.480071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 126 + CD_Lyso_14 O_Lyso_15 1 0.000000e+00 1.839740e-06 ; 0.332708 -1.839740e-06 0.000000e+00 6.400824e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 127 + CD_Lyso_14 N_Lyso_16 1 0.000000e+00 1.196477e-06 ; 0.320990 -1.196477e-06 9.592175e-04 6.498112e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 128 CD_Lyso_14 CA_Lyso_16 1 0.000000e+00 1.485337e-05 ; 0.395961 -1.485337e-05 3.621280e-03 3.446242e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 129 CD_Lyso_14 CB_Lyso_16 1 0.000000e+00 1.070779e-05 ; 0.385308 -1.070779e-05 1.919930e-03 2.853939e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 130 CD_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.120051e-05 ; 0.386755 -1.120051e-05 3.468332e-03 3.561434e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 131 - CD_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.323874e-05 ; 0.392182 -1.323874e-05 9.577600e-04 3.194666e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 132 + CD_Lyso_14 CD_Lyso_16 1 0.000000e+00 1.227496e-05 ; 0.389719 -1.227496e-05 9.577600e-04 3.194666e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 132 CD_Lyso_14 CE_Lyso_16 1 0.000000e+00 1.343695e-05 ; 0.392668 -1.343695e-05 3.229192e-03 3.988371e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 133 - CD_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.134664e-05 ; 0.387173 -1.134664e-05 1.174400e-04 2.746450e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 113 134 - CD_Lyso_14 C_Lyso_16 1 0.000000e+00 7.628869e-06 ; 0.374575 -7.628869e-06 1.431600e-03 5.453917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 135 + CD_Lyso_14 NZ_Lyso_16 1 0.000000e+00 8.920598e-06 ; 0.379489 -8.920598e-06 1.174400e-04 2.746450e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 113 134 + CD_Lyso_14 C_Lyso_16 1 0.000000e+00 7.622610e-06 ; 0.374549 -7.622610e-06 1.431600e-03 5.453917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 135 CD_Lyso_14 O_Lyso_16 1 0.000000e+00 1.268946e-05 ; 0.390799 -1.268946e-05 3.580871e-02 1.140605e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 136 - CD_Lyso_14 CA_Lyso_17 1 0.000000e+00 3.435628e-05 ; 0.424620 -3.435628e-05 2.897750e-05 8.272492e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 138 - CD_Lyso_14 C_Lyso_17 1 0.000000e+00 1.010300e-05 ; 0.383446 -1.010300e-05 2.936750e-05 2.830825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 143 - CD_Lyso_14 N_Lyso_18 1 0.000000e+00 5.187725e-06 ; 0.362728 -5.187725e-06 9.777500e-05 3.416975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 145 + CD_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.536050e-05 ; 0.397070 -1.536050e-05 2.897750e-05 8.272492e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 138 + CD_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.593425e-05 ; 0.398285 -1.593425e-05 0.000000e+00 8.387862e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 139 + CD_Lyso_14 CG1_Lyso_17 1 0.000000e+00 1.643600e-05 ; 0.399316 -1.643600e-05 0.000000e+00 1.020614e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 140 + CD_Lyso_14 CG2_Lyso_17 1 0.000000e+00 9.032050e-06 ; 0.379882 -9.032050e-06 0.000000e+00 6.091125e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 141 + CD_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.318114e-05 ; 0.392039 -1.318114e-05 0.000000e+00 1.127204e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 113 142 CD_Lyso_14 CA_Lyso_18 1 1.921210e-02 3.015652e-04 ; 0.500381 3.059910e-01 5.197415e-01 1.416982e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 146 CD_Lyso_14 CB_Lyso_18 1 3.235853e-03 8.361023e-06 ; 0.370435 3.130820e-01 9.584326e-01 2.318162e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 147 CD_Lyso_14 CG_Lyso_18 1 1.581502e-03 1.842648e-06 ; 0.324386 3.393414e-01 9.874070e-01 6.855575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 148 @@ -15902,28 +16646,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_14 CE2_Lyso_18 1 1.702849e-03 2.405185e-06 ; 0.334962 3.014004e-01 9.841395e-01 2.980315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 152 CD_Lyso_14 CZ_Lyso_18 1 1.603072e-03 2.200200e-06 ; 0.333364 2.920007e-01 9.404366e-01 3.412620e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 153 CD_Lyso_14 OH_Lyso_18 1 2.105674e-03 4.505589e-06 ; 0.358972 2.460200e-01 5.072944e-01 4.459410e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 113 154 - CD_Lyso_14 C_Lyso_27 1 0.000000e+00 9.845141e-06 ; 0.382621 -9.845141e-06 3.833000e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 231 - CD_Lyso_14 N_Lyso_28 1 0.000000e+00 4.071303e-06 ; 0.355477 -4.071303e-06 7.130975e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 233 CD_Lyso_14 CA_Lyso_28 1 8.340151e-03 1.233824e-04 ; 0.495465 1.409400e-01 2.170009e-02 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 234 CD_Lyso_14 C_Lyso_28 1 7.307911e-03 5.918937e-05 ; 0.448135 2.255708e-01 1.105906e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 113 235 CD_Lyso_14 O_Lyso_28 1 1.711062e-03 2.794339e-06 ; 0.343164 2.619344e-01 2.226425e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 113 236 CD_Lyso_14 CA_Lyso_29 1 1.645771e-02 3.343122e-04 ; 0.522353 2.025475e-01 7.100893e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 238 - CD_Lyso_14 CB_Lyso_29 1 0.000000e+00 4.515429e-05 ; 0.434402 -4.515429e-05 9.271250e-05 7.447750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 113 239 - CD_Lyso_14 CG1_Lyso_29 1 0.000000e+00 1.938244e-05 ; 0.404841 -1.938244e-05 2.709325e-04 1.249800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 113 240 - CD_Lyso_14 N_Lyso_30 1 0.000000e+00 6.183238e-06 ; 0.368074 -6.183238e-06 1.662500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 113 245 NE_Lyso_14 C_Lyso_14 1 0.000000e+00 9.707169e-06 ; 0.382171 -9.707169e-06 8.116122e-03 8.470327e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 118 + NE_Lyso_14 O_Lyso_14 1 0.000000e+00 5.675289e-07 ; 0.301647 -5.675289e-07 0.000000e+00 1.958931e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 119 NE_Lyso_14 N_Lyso_15 1 0.000000e+00 4.487494e-07 ; 0.295801 -4.487494e-07 1.595532e-03 1.599236e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 114 120 - NE_Lyso_14 CA_Lyso_16 1 0.000000e+00 3.158064e-06 ; 0.348031 -3.158064e-06 8.356375e-04 6.803902e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 129 - NE_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.703620e-06 ; 0.343554 -2.703620e-06 8.967800e-04 8.764482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 130 - NE_Lyso_14 CG_Lyso_16 1 0.000000e+00 2.033715e-06 ; 0.335499 -2.033715e-06 1.204182e-03 1.081482e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 131 - NE_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.814725e-06 ; 0.353554 -3.814725e-06 9.358000e-05 1.152805e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 132 - NE_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.180249e-06 ; 0.356260 -4.180249e-06 5.033850e-04 1.554030e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 133 - NE_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752470e-06 ; 0.331363 -1.752470e-06 4.992575e-04 8.696575e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 135 + NE_Lyso_14 CA_Lyso_15 1 0.000000e+00 3.275122e-06 ; 0.349089 -3.275122e-06 0.000000e+00 1.407623e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 121 + NE_Lyso_14 CB_Lyso_15 1 0.000000e+00 3.891997e-06 ; 0.354145 -3.891997e-06 0.000000e+00 2.116010e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 122 + NE_Lyso_14 CG_Lyso_15 1 0.000000e+00 3.993655e-06 ; 0.354907 -3.993655e-06 0.000000e+00 8.694052e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 123 + NE_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.011304e-06 ; 0.346654 -3.011304e-06 0.000000e+00 2.732997e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 124 + NE_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.011304e-06 ; 0.346654 -3.011304e-06 0.000000e+00 2.732997e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 125 + NE_Lyso_14 C_Lyso_15 1 0.000000e+00 1.718482e-06 ; 0.330823 -1.718482e-06 0.000000e+00 3.588395e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 126 + NE_Lyso_14 O_Lyso_15 1 0.000000e+00 5.305072e-07 ; 0.299956 -5.305072e-07 0.000000e+00 1.455194e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 127 + NE_Lyso_14 CA_Lyso_16 1 0.000000e+00 2.527266e-06 ; 0.341629 -2.527266e-06 8.356375e-04 6.803902e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 129 + NE_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.437176e-06 ; 0.340597 -2.437176e-06 8.967800e-04 8.764482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 130 + NE_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.932882e-06 ; 0.334080 -1.932882e-06 1.204182e-03 1.081482e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 131 + NE_Lyso_14 CD_Lyso_16 1 0.000000e+00 2.278441e-06 ; 0.338691 -2.278441e-06 9.358000e-05 1.152805e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 132 + NE_Lyso_14 CE_Lyso_16 1 0.000000e+00 3.589347e-06 ; 0.351764 -3.589347e-06 5.033850e-04 1.554030e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 133 + NE_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.565075e-06 ; 0.328255 -1.565075e-06 0.000000e+00 1.158421e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 114 134 NE_Lyso_14 O_Lyso_16 1 0.000000e+00 5.010825e-07 ; 0.298533 -5.010825e-07 2.507887e-03 3.345712e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 136 - NE_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.405001e-05 ; 0.394130 -1.405001e-05 6.872500e-06 1.844522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 138 - NE_Lyso_14 C_Lyso_17 1 0.000000e+00 1.827444e-06 ; 0.332522 -1.827444e-06 3.606400e-04 2.247000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 143 - NE_Lyso_14 O_Lyso_17 1 0.000000e+00 9.715794e-07 ; 0.315469 -9.715794e-07 1.770000e-06 1.401325e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 144 - NE_Lyso_14 N_Lyso_18 1 0.000000e+00 1.801644e-06 ; 0.332128 -1.801644e-06 1.417500e-06 3.109750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 114 145 + NE_Lyso_14 CA_Lyso_17 1 0.000000e+00 7.860931e-06 ; 0.375511 -7.860931e-06 6.872500e-06 1.844522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 138 + NE_Lyso_14 CB_Lyso_17 1 0.000000e+00 7.928160e-06 ; 0.375778 -7.928160e-06 0.000000e+00 1.954795e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 139 + NE_Lyso_14 CG1_Lyso_17 1 0.000000e+00 4.169440e-06 ; 0.356183 -4.169440e-06 0.000000e+00 3.467075e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 140 + NE_Lyso_14 CG2_Lyso_17 1 0.000000e+00 2.983982e-06 ; 0.346391 -2.983982e-06 0.000000e+00 2.560572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 141 + NE_Lyso_14 CD_Lyso_17 1 0.000000e+00 3.243606e-06 ; 0.348807 -3.243606e-06 0.000000e+00 4.756407e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 114 142 NE_Lyso_14 CA_Lyso_18 1 7.856400e-03 6.798624e-05 ; 0.453106 2.269688e-01 1.136061e-01 2.604550e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 146 NE_Lyso_14 CB_Lyso_18 1 1.951024e-03 3.023436e-06 ; 0.340178 3.147492e-01 6.151484e-01 7.999125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 114 147 NE_Lyso_14 CG_Lyso_18 1 1.617316e-03 1.984816e-06 ; 0.327206 3.294653e-01 8.165104e-01 1.955250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 148 @@ -15933,23 +16681,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_14 CE2_Lyso_18 1 1.248655e-03 1.186402e-06 ; 0.313544 3.285439e-01 8.021606e-01 9.428500e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 152 NE_Lyso_14 CZ_Lyso_18 1 1.323631e-03 1.364059e-06 ; 0.317817 3.211002e-01 6.951122e-01 7.242550e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 153 NE_Lyso_14 OH_Lyso_18 1 1.331956e-03 1.677426e-06 ; 0.328619 2.644091e-01 2.863389e-01 1.766935e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 114 154 - NE_Lyso_14 C_Lyso_28 1 0.000000e+00 1.727621e-06 ; 0.330969 -1.727621e-06 5.560850e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 114 235 NE_Lyso_14 O_Lyso_28 1 6.091074e-04 8.176252e-07 ; 0.332131 1.134419e-01 1.278381e-02 1.000000e-08 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 114 236 - NE_Lyso_14 CA_Lyso_29 1 0.000000e+00 8.385635e-06 ; 0.377539 -8.385635e-06 7.154175e-04 2.494250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 114 238 - CZ_Lyso_14 C_Lyso_14 1 0.000000e+00 8.865202e-07 ; 0.313069 -8.865202e-07 1.298862e-03 7.546765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 118 - CZ_Lyso_14 N_Lyso_15 1 0.000000e+00 3.430280e-06 ; 0.350438 -3.430280e-06 1.022500e-06 4.275452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 120 - CZ_Lyso_14 CA_Lyso_16 1 0.000000e+00 7.098934e-06 ; 0.372334 -7.098934e-06 6.194625e-04 8.190470e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 129 - CZ_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.598912e-06 ; 0.359105 -4.598912e-06 1.357642e-03 1.009322e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 130 - CZ_Lyso_14 CG_Lyso_16 1 0.000000e+00 4.202474e-06 ; 0.356417 -4.202474e-06 1.123740e-03 1.286077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 131 + CZ_Lyso_14 C_Lyso_14 1 0.000000e+00 8.453048e-07 ; 0.311830 -8.453048e-07 1.298862e-03 7.546765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 118 + CZ_Lyso_14 O_Lyso_14 1 0.000000e+00 9.834738e-07 ; 0.315789 -9.834738e-07 0.000000e+00 4.971287e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 119 + CZ_Lyso_14 N_Lyso_15 1 0.000000e+00 1.758865e-06 ; 0.331464 -1.758865e-06 1.022500e-06 4.275452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 120 + CZ_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.595895e-06 ; 0.359085 -4.595895e-06 0.000000e+00 7.326342e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 121 + CZ_Lyso_14 CB_Lyso_15 1 0.000000e+00 6.932629e-06 ; 0.371599 -6.932629e-06 0.000000e+00 2.674162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 122 + CZ_Lyso_14 CG_Lyso_15 1 0.000000e+00 5.957832e-06 ; 0.366936 -5.957832e-06 0.000000e+00 7.555338e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 123 + CZ_Lyso_14 CD1_Lyso_15 1 0.000000e+00 5.242982e-06 ; 0.363049 -5.242982e-06 0.000000e+00 2.946950e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 124 + CZ_Lyso_14 CD2_Lyso_15 1 0.000000e+00 5.242982e-06 ; 0.363049 -5.242982e-06 0.000000e+00 2.946950e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 125 + CZ_Lyso_14 C_Lyso_15 1 0.000000e+00 2.825114e-06 ; 0.344815 -2.825114e-06 0.000000e+00 2.548830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 126 + CZ_Lyso_14 O_Lyso_15 1 0.000000e+00 7.928861e-07 ; 0.310171 -7.928861e-07 0.000000e+00 9.744502e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 127 + CZ_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.414886e-06 ; 0.364026 -5.414886e-06 6.194625e-04 8.190470e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 129 + CZ_Lyso_14 CB_Lyso_16 1 0.000000e+00 4.541301e-06 ; 0.358728 -4.541301e-06 1.357642e-03 1.009322e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 130 + CZ_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.961802e-06 ; 0.354670 -3.961802e-06 1.123740e-03 1.286077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 131 CZ_Lyso_14 CD_Lyso_16 1 0.000000e+00 4.162010e-06 ; 0.356130 -4.162010e-06 1.692245e-03 1.716169e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 132 CZ_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.307190e-06 ; 0.363417 -5.307190e-06 1.499172e-03 2.141301e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 133 - CZ_Lyso_14 NZ_Lyso_16 1 0.000000e+00 5.298617e-06 ; 0.363368 -5.298617e-06 1.365250e-05 1.701542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 115 134 - CZ_Lyso_14 C_Lyso_16 1 0.000000e+00 3.018955e-06 ; 0.346727 -3.018955e-06 4.999950e-04 7.368550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 135 - CZ_Lyso_14 O_Lyso_16 1 0.000000e+00 1.030692e-06 ; 0.317025 -1.030692e-06 5.865950e-04 2.940485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 136 - CZ_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.681834e-05 ; 0.400082 -1.681834e-05 3.985275e-04 2.632782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 138 - CZ_Lyso_14 C_Lyso_17 1 0.000000e+00 3.019054e-06 ; 0.346728 -3.019054e-06 4.998700e-04 8.255500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 143 - CZ_Lyso_14 O_Lyso_17 1 0.000000e+00 9.607377e-07 ; 0.315174 -9.607377e-07 4.999325e-04 1.936250e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 144 - CZ_Lyso_14 N_Lyso_18 1 0.000000e+00 1.813782e-06 ; 0.332314 -1.813782e-06 3.826600e-04 2.026975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 145 + CZ_Lyso_14 NZ_Lyso_16 1 0.000000e+00 3.448965e-06 ; 0.350596 -3.448965e-06 1.365250e-05 1.701542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 115 134 + CZ_Lyso_14 O_Lyso_16 1 0.000000e+00 9.171029e-07 ; 0.313956 -9.171029e-07 5.865950e-04 2.940485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 115 136 + CZ_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.425438e-05 ; 0.394605 -1.425438e-05 3.985275e-04 2.632782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 138 + CZ_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.477153e-05 ; 0.395778 -1.477153e-05 0.000000e+00 3.411917e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 139 + CZ_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.017083e-06 ; 0.346709 -3.017083e-06 0.000000e+00 5.779775e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 140 + CZ_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.402173e-06 ; 0.363955 -5.402173e-06 0.000000e+00 3.673497e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 141 + CZ_Lyso_14 CD_Lyso_17 1 0.000000e+00 5.153822e-06 ; 0.362530 -5.153822e-06 0.000000e+00 8.162135e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 115 142 CZ_Lyso_14 CA_Lyso_18 1 8.728468e-03 7.282860e-05 ; 0.450361 2.615255e-01 2.208975e-01 8.003775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 146 CZ_Lyso_14 CB_Lyso_18 1 1.446036e-03 1.800399e-06 ; 0.327993 2.903552e-01 5.282784e-01 1.978667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 147 CZ_Lyso_14 CG_Lyso_18 1 1.846867e-03 2.673031e-06 ; 0.336327 3.190122e-01 6.677370e-01 4.801025e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 148 @@ -15959,26 +16713,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_14 CE2_Lyso_18 1 9.615901e-04 7.519169e-07 ; 0.303527 3.074328e-01 7.805676e-01 2.104765e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 152 CZ_Lyso_14 CZ_Lyso_18 1 1.590843e-03 2.029014e-06 ; 0.329314 3.118239e-01 6.289979e-01 1.558640e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 153 CZ_Lyso_14 OH_Lyso_18 1 1.372452e-03 1.845582e-06 ; 0.332230 2.551533e-01 3.703040e-01 2.730547e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 115 154 - CZ_Lyso_14 CA_Lyso_19 1 0.000000e+00 2.401677e-05 ; 0.412138 -2.401677e-05 5.910000e-06 2.404775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 158 - CZ_Lyso_14 C_Lyso_19 1 0.000000e+00 4.070538e-06 ; 0.355471 -4.070538e-06 3.541000e-05 1.641000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 164 - CZ_Lyso_14 C_Lyso_28 1 0.000000e+00 3.015481e-06 ; 0.346694 -3.015481e-06 5.043875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 115 235 CZ_Lyso_14 CA_Lyso_29 1 2.581263e-03 2.332334e-05 ; 0.456380 7.141901e-02 5.694770e-03 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 238 - CZ_Lyso_14 CB_Lyso_29 1 0.000000e+00 1.352098e-05 ; 0.392872 -1.352098e-05 1.138947e-03 2.871500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 115 239 - CZ_Lyso_14 CG1_Lyso_29 1 0.000000e+00 1.497029e-05 ; 0.396220 -1.497029e-05 1.925000e-07 7.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 115 240 - CZ_Lyso_14 N_Lyso_30 1 0.000000e+00 3.177320e-06 ; 0.348208 -3.177320e-06 1.032500e-06 2.484000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 115 245 - NH1_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.296132e-06 ; 0.368629 -6.296132e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 129 - NH1_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.765417e-06 ; 0.353171 -3.765417e-06 1.722290e-03 9.052645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 130 - NH1_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.837887e-06 ; 0.353732 -3.837887e-06 2.783935e-03 1.294398e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 131 - NH1_Lyso_14 CD_Lyso_16 1 0.000000e+00 6.343237e-06 ; 0.368858 -6.343237e-06 2.997595e-03 1.996709e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 132 - NH1_Lyso_14 CE_Lyso_16 1 0.000000e+00 6.371204e-06 ; 0.368993 -6.371204e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 133 - NH1_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.815422e-06 ; 0.344716 -2.815422e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 116 134 - NH1_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752116e-06 ; 0.331358 -1.752116e-06 5.000250e-04 1.224635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 135 - NH1_Lyso_14 O_Lyso_16 1 0.000000e+00 5.636735e-07 ; 0.301476 -5.636735e-07 9.370825e-04 2.934372e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 136 - NH1_Lyso_14 N_Lyso_17 1 0.000000e+00 1.353254e-06 ; 0.324301 -1.353254e-06 4.046500e-05 1.857425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 137 - NH1_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.803837e-06 ; 0.382487 -9.803837e-06 5.001175e-04 3.428530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 138 - NH1_Lyso_14 C_Lyso_17 1 0.000000e+00 1.752067e-06 ; 0.331357 -1.752067e-06 5.001325e-04 4.405250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 143 - NH1_Lyso_14 O_Lyso_17 1 0.000000e+00 5.575715e-07 ; 0.301202 -5.575715e-07 5.000550e-04 2.850625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 144 - NH1_Lyso_14 N_Lyso_18 1 0.000000e+00 1.016987e-06 ; 0.316672 -1.016987e-06 4.996525e-04 7.976250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 145 + NH1_Lyso_14 C_Lyso_14 1 0.000000e+00 5.268169e-07 ; 0.299782 -5.268169e-07 0.000000e+00 6.388185e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 118 + NH1_Lyso_14 N_Lyso_15 1 0.000000e+00 7.274126e-07 ; 0.307951 -7.274126e-07 0.000000e+00 6.115222e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 120 + NH1_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.066556e-06 ; 0.355442 -4.066556e-06 0.000000e+00 8.517990e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 121 + NH1_Lyso_14 CG_Lyso_15 1 0.000000e+00 6.670038e-06 ; 0.370405 -6.670038e-06 0.000000e+00 5.978627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 123 + NH1_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 124 + NH1_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 125 + NH1_Lyso_14 O_Lyso_15 1 0.000000e+00 5.765794e-07 ; 0.302045 -5.765794e-07 0.000000e+00 5.379887e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 127 + NH1_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.070933e-06 ; 0.362041 -5.070933e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 129 + NH1_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.878746e-06 ; 0.345356 -2.878746e-06 0.000000e+00 7.178560e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 130 + NH1_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.811533e-06 ; 0.353529 -3.811533e-06 0.000000e+00 9.844745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 131 + NH1_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.941564e-06 ; 0.354519 -3.941564e-06 0.000000e+00 1.249637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 132 + NH1_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.776656e-06 ; 0.365993 -5.776656e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 133 + NH1_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.571398e-06 ; 0.342122 -2.571398e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 116 134 + NH1_Lyso_14 O_Lyso_16 1 0.000000e+00 4.992386e-07 ; 0.298441 -4.992386e-07 0.000000e+00 1.874535e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 136 + NH1_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.223908e-06 ; 0.376926 -8.223908e-06 0.000000e+00 2.523690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 138 + NH1_Lyso_14 CB_Lyso_17 1 0.000000e+00 8.472494e-06 ; 0.377863 -8.472494e-06 0.000000e+00 3.128097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 139 + NH1_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.692316e-06 ; 0.352594 -3.692316e-06 0.000000e+00 7.844625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 140 + NH1_Lyso_14 CG2_Lyso_17 1 0.000000e+00 3.070988e-06 ; 0.347221 -3.070988e-06 0.000000e+00 3.151125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 141 + NH1_Lyso_14 CD_Lyso_17 1 0.000000e+00 6.722854e-06 ; 0.370649 -6.722854e-06 0.000000e+00 6.451940e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 142 NH1_Lyso_14 CA_Lyso_18 1 5.079705e-03 2.774276e-05 ; 0.419648 2.325237e-01 1.506245e-01 1.716727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 146 NH1_Lyso_14 CB_Lyso_18 1 8.657993e-04 8.014217e-07 ; 0.312182 2.338371e-01 2.589073e-01 2.877227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 147 NH1_Lyso_14 CG_Lyso_18 1 1.767974e-03 2.540034e-06 ; 0.335913 3.076466e-01 5.365668e-01 1.003952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 148 @@ -15988,31 +16742,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_14 CE2_Lyso_18 1 7.395384e-04 4.860910e-07 ; 0.294867 2.812832e-01 5.535598e-01 2.468815e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 152 NH1_Lyso_14 CZ_Lyso_18 1 1.100875e-03 1.137422e-06 ; 0.317954 2.663757e-01 4.486618e-01 2.665785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 153 NH1_Lyso_14 OH_Lyso_18 1 5.617635e-04 3.442150e-07 ; 0.291438 2.292014e-01 2.739053e-01 3.327905e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 116 154 - NH1_Lyso_14 N_Lyso_19 1 0.000000e+00 1.308241e-06 ; 0.323388 -1.308241e-06 5.665000e-05 5.544500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 157 - NH1_Lyso_14 CA_Lyso_19 1 0.000000e+00 7.934888e-06 ; 0.375804 -7.934888e-06 1.055927e-03 4.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 158 NH1_Lyso_14 O_Lyso_19 1 1.043842e-03 1.954572e-06 ; 0.351077 1.393664e-01 2.105282e-02 1.000225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 165 NH1_Lyso_14 CA_Lyso_20 1 3.429224e-03 3.268193e-05 ; 0.460453 8.995476e-02 8.135400e-03 3.093400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 167 - NH1_Lyso_14 C_Lyso_28 1 0.000000e+00 1.594100e-06 ; 0.328758 -1.594100e-06 9.924225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 235 - NH1_Lyso_14 N_Lyso_29 1 0.000000e+00 1.113447e-06 ; 0.319072 -1.113447e-06 2.429625e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 237 NH1_Lyso_14 CA_Lyso_29 1 9.640262e-04 2.585883e-06 ; 0.372752 8.984808e-02 8.118717e-03 2.499250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 116 238 NH1_Lyso_14 CG2_Lyso_29 1 6.380257e-04 1.317237e-06 ; 0.356838 7.725958e-02 6.372145e-03 5.002500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 116 241 - NH1_Lyso_14 C_Lyso_29 1 0.000000e+00 1.750871e-06 ; 0.331338 -1.750871e-06 5.027325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 116 243 - NH1_Lyso_14 O_Lyso_29 1 0.000000e+00 5.697457e-07 ; 0.301745 -5.697457e-07 4.235875e-04 1.675000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 116 244 - NH1_Lyso_14 N_Lyso_30 1 0.000000e+00 9.890421e-07 ; 0.315938 -9.890421e-07 6.157175e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 116 245 - NH1_Lyso_14 CA_Lyso_30 1 0.000000e+00 4.225723e-06 ; 0.356581 -4.225723e-06 5.417425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 116 246 - NH2_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.296132e-06 ; 0.368629 -6.296132e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 129 - NH2_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.765417e-06 ; 0.353171 -3.765417e-06 1.722290e-03 9.052645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 130 - NH2_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.837887e-06 ; 0.353732 -3.837887e-06 2.783935e-03 1.294398e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 131 - NH2_Lyso_14 CD_Lyso_16 1 0.000000e+00 6.343237e-06 ; 0.368858 -6.343237e-06 2.997595e-03 1.996709e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 132 - NH2_Lyso_14 CE_Lyso_16 1 0.000000e+00 6.371204e-06 ; 0.368993 -6.371204e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 133 - NH2_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.815422e-06 ; 0.344716 -2.815422e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 117 134 - NH2_Lyso_14 C_Lyso_16 1 0.000000e+00 1.752116e-06 ; 0.331358 -1.752116e-06 5.000250e-04 1.224635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 135 - NH2_Lyso_14 O_Lyso_16 1 0.000000e+00 5.636735e-07 ; 0.301476 -5.636735e-07 9.370825e-04 2.934372e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 136 - NH2_Lyso_14 N_Lyso_17 1 0.000000e+00 1.353254e-06 ; 0.324301 -1.353254e-06 4.046500e-05 1.857425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 137 - NH2_Lyso_14 CA_Lyso_17 1 0.000000e+00 9.803837e-06 ; 0.382487 -9.803837e-06 5.001175e-04 3.428530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 138 - NH2_Lyso_14 C_Lyso_17 1 0.000000e+00 1.752067e-06 ; 0.331357 -1.752067e-06 5.001325e-04 4.405250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 143 - NH2_Lyso_14 O_Lyso_17 1 0.000000e+00 5.575715e-07 ; 0.301202 -5.575715e-07 5.000550e-04 2.850625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 144 - NH2_Lyso_14 N_Lyso_18 1 0.000000e+00 1.016987e-06 ; 0.316672 -1.016987e-06 4.996525e-04 7.976250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 145 + NH2_Lyso_14 C_Lyso_14 1 0.000000e+00 5.268169e-07 ; 0.299782 -5.268169e-07 0.000000e+00 6.388185e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 118 + NH2_Lyso_14 N_Lyso_15 1 0.000000e+00 7.274126e-07 ; 0.307951 -7.274126e-07 0.000000e+00 6.115222e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 120 + NH2_Lyso_14 CA_Lyso_15 1 0.000000e+00 4.066556e-06 ; 0.355442 -4.066556e-06 0.000000e+00 8.517990e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 121 + NH2_Lyso_14 CG_Lyso_15 1 0.000000e+00 6.670038e-06 ; 0.370405 -6.670038e-06 0.000000e+00 5.978627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 123 + NH2_Lyso_14 CD1_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 124 + NH2_Lyso_14 CD2_Lyso_15 1 0.000000e+00 3.002702e-06 ; 0.346571 -3.002702e-06 0.000000e+00 2.677495e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 125 + NH2_Lyso_14 O_Lyso_15 1 0.000000e+00 5.765794e-07 ; 0.302045 -5.765794e-07 0.000000e+00 5.379887e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 127 + NH2_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.070933e-06 ; 0.362041 -5.070933e-06 5.001025e-04 7.363047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 129 + NH2_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.878746e-06 ; 0.345356 -2.878746e-06 0.000000e+00 7.178560e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 130 + NH2_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.811533e-06 ; 0.353529 -3.811533e-06 0.000000e+00 9.844745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 131 + NH2_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.941564e-06 ; 0.354519 -3.941564e-06 0.000000e+00 1.249637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 132 + NH2_Lyso_14 CE_Lyso_16 1 0.000000e+00 5.776656e-06 ; 0.365993 -5.776656e-06 5.001300e-04 1.471124e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 133 + NH2_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.571398e-06 ; 0.342122 -2.571398e-06 4.996575e-04 1.226407e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 117 134 + NH2_Lyso_14 O_Lyso_16 1 0.000000e+00 4.992386e-07 ; 0.298441 -4.992386e-07 0.000000e+00 1.874535e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 136 + NH2_Lyso_14 CA_Lyso_17 1 0.000000e+00 8.223908e-06 ; 0.376926 -8.223908e-06 0.000000e+00 2.523690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 138 + NH2_Lyso_14 CB_Lyso_17 1 0.000000e+00 8.472494e-06 ; 0.377863 -8.472494e-06 0.000000e+00 3.128097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 139 + NH2_Lyso_14 CG1_Lyso_17 1 0.000000e+00 3.692316e-06 ; 0.352594 -3.692316e-06 0.000000e+00 7.844625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 140 + NH2_Lyso_14 CG2_Lyso_17 1 0.000000e+00 3.070988e-06 ; 0.347221 -3.070988e-06 0.000000e+00 3.151125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 141 + NH2_Lyso_14 CD_Lyso_17 1 0.000000e+00 6.722854e-06 ; 0.370649 -6.722854e-06 0.000000e+00 6.451940e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 142 NH2_Lyso_14 CA_Lyso_18 1 5.079705e-03 2.774276e-05 ; 0.419648 2.325237e-01 1.506245e-01 1.716727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 146 NH2_Lyso_14 CB_Lyso_18 1 8.657993e-04 8.014217e-07 ; 0.312182 2.338371e-01 2.589073e-01 2.877227e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 147 NH2_Lyso_14 CG_Lyso_18 1 1.767974e-03 2.540034e-06 ; 0.335913 3.076466e-01 5.365668e-01 1.003952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 148 @@ -16022,18 +16774,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_14 CE2_Lyso_18 1 7.395384e-04 4.860910e-07 ; 0.294867 2.812832e-01 5.535598e-01 2.468815e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 152 NH2_Lyso_14 CZ_Lyso_18 1 1.100875e-03 1.137422e-06 ; 0.317954 2.663757e-01 4.486618e-01 2.665785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 153 NH2_Lyso_14 OH_Lyso_18 1 5.617635e-04 3.442150e-07 ; 0.291438 2.292014e-01 2.739053e-01 3.327905e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 117 154 - NH2_Lyso_14 N_Lyso_19 1 0.000000e+00 1.308241e-06 ; 0.323388 -1.308241e-06 5.665000e-05 5.544500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 157 - NH2_Lyso_14 CA_Lyso_19 1 0.000000e+00 7.934888e-06 ; 0.375804 -7.934888e-06 1.055927e-03 4.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 158 NH2_Lyso_14 O_Lyso_19 1 1.043842e-03 1.954572e-06 ; 0.351077 1.393664e-01 2.105282e-02 1.000225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 165 NH2_Lyso_14 CA_Lyso_20 1 3.429224e-03 3.268193e-05 ; 0.460453 8.995476e-02 8.135400e-03 3.093400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 167 - NH2_Lyso_14 C_Lyso_28 1 0.000000e+00 1.594100e-06 ; 0.328758 -1.594100e-06 9.924225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 235 - NH2_Lyso_14 N_Lyso_29 1 0.000000e+00 1.113447e-06 ; 0.319072 -1.113447e-06 2.429625e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 237 NH2_Lyso_14 CA_Lyso_29 1 9.640262e-04 2.585883e-06 ; 0.372752 8.984808e-02 8.118717e-03 2.499250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 117 238 NH2_Lyso_14 CG2_Lyso_29 1 6.380257e-04 1.317237e-06 ; 0.356838 7.725958e-02 6.372145e-03 5.002500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 117 241 - NH2_Lyso_14 C_Lyso_29 1 0.000000e+00 1.750871e-06 ; 0.331338 -1.750871e-06 5.027325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 117 243 - NH2_Lyso_14 O_Lyso_29 1 0.000000e+00 5.697457e-07 ; 0.301745 -5.697457e-07 4.235875e-04 1.675000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 117 244 - NH2_Lyso_14 N_Lyso_30 1 0.000000e+00 9.890421e-07 ; 0.315938 -9.890421e-07 6.157175e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 117 245 - NH2_Lyso_14 CA_Lyso_30 1 0.000000e+00 4.225723e-06 ; 0.356581 -4.225723e-06 5.417425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 117 246 C_Lyso_14 CG_Lyso_15 1 0.000000e+00 7.626102e-06 ; 0.374563 -7.626102e-06 9.999932e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 123 C_Lyso_14 CD1_Lyso_15 1 0.000000e+00 4.271156e-06 ; 0.356899 -4.271156e-06 9.971332e-01 6.331590e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 124 C_Lyso_14 CD2_Lyso_15 1 0.000000e+00 4.271156e-06 ; 0.356899 -4.271156e-06 9.971332e-01 6.331590e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 125 @@ -16042,15 +16786,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_14 CA_Lyso_16 1 0.000000e+00 5.601660e-06 ; 0.365056 -5.601660e-06 1.000000e+00 8.052470e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 129 C_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.541563e-05 ; 0.414087 -2.541563e-05 1.026716e-01 2.005182e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 130 C_Lyso_14 CG_Lyso_16 1 0.000000e+00 1.819668e-05 ; 0.402716 -1.819668e-05 1.776310e-02 1.849616e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 131 - C_Lyso_14 CD_Lyso_16 1 0.000000e+00 4.487404e-06 ; 0.358371 -4.487404e-06 5.973600e-04 3.167205e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 132 - C_Lyso_14 CE_Lyso_16 1 0.000000e+00 4.494788e-06 ; 0.358420 -4.494788e-06 4.794750e-04 2.257432e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 133 + C_Lyso_14 CD_Lyso_16 1 0.000000e+00 3.634975e-06 ; 0.352134 -3.634975e-06 5.973600e-04 3.167205e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 132 + C_Lyso_14 CE_Lyso_16 1 0.000000e+00 3.429538e-06 ; 0.350431 -3.429538e-06 4.794750e-04 2.257432e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 133 + C_Lyso_14 NZ_Lyso_16 1 0.000000e+00 1.547372e-06 ; 0.327944 -1.547372e-06 0.000000e+00 1.786180e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 118 134 C_Lyso_14 C_Lyso_16 1 3.775724e-03 2.009281e-05 ; 0.417837 1.773780e-01 7.299592e-01 2.404115e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 135 C_Lyso_14 O_Lyso_16 1 1.662329e-03 3.456872e-06 ; 0.357268 1.998439e-01 8.729236e-01 1.865892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 118 136 + C_Lyso_14 N_Lyso_17 1 0.000000e+00 1.571178e-06 ; 0.328361 -1.571178e-06 0.000000e+00 1.893987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 118 137 + C_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.459799e-05 ; 0.395389 -1.459799e-05 0.000000e+00 3.127652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 138 + C_Lyso_14 CB_Lyso_17 1 0.000000e+00 1.540920e-05 ; 0.397175 -1.540920e-05 0.000000e+00 4.696962e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 139 + C_Lyso_14 CG1_Lyso_17 1 0.000000e+00 2.778778e-06 ; 0.344340 -2.778778e-06 0.000000e+00 7.678505e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 140 + C_Lyso_14 CG2_Lyso_17 1 0.000000e+00 5.437832e-06 ; 0.364154 -5.437832e-06 0.000000e+00 3.859385e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 141 + C_Lyso_14 CD_Lyso_17 1 0.000000e+00 5.518559e-06 ; 0.364602 -5.518559e-06 0.000000e+00 4.315700e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 118 142 C_Lyso_14 CD1_Lyso_18 1 5.826862e-03 3.107917e-05 ; 0.417996 2.731115e-01 2.760673e-01 3.220250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 149 C_Lyso_14 CD2_Lyso_18 1 5.826862e-03 3.107917e-05 ; 0.417996 2.731115e-01 2.760673e-01 3.220250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 150 C_Lyso_14 CE1_Lyso_18 1 5.437306e-03 2.632556e-05 ; 0.411307 2.807566e-01 3.198192e-01 7.524250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 151 C_Lyso_14 CE2_Lyso_18 1 5.437306e-03 2.632556e-05 ; 0.411307 2.807566e-01 3.198192e-01 7.524250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 152 - C_Lyso_14 CZ_Lyso_18 1 0.000000e+00 2.776682e-06 ; 0.344319 -2.776682e-06 9.201850e-04 1.228925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 118 153 C_Lyso_14 CA_Lyso_27 1 1.568774e-02 1.894140e-04 ; 0.478970 3.248246e-01 7.467572e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 226 C_Lyso_14 CB_Lyso_27 1 1.420877e-02 2.041856e-04 ; 0.493073 2.471883e-01 1.676390e-01 1.239750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 118 227 C_Lyso_14 CG1_Lyso_27 1 7.047795e-03 3.887746e-05 ; 0.420347 3.194101e-01 6.728694e-01 2.496250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 118 228 @@ -16071,18 +16821,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 O_Lyso_15 1 0.000000e+00 3.914711e-05 ; 0.429264 -3.914711e-05 9.986124e-01 9.050841e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 127 O_Lyso_14 N_Lyso_16 1 0.000000e+00 9.425807e-07 ; 0.314673 -9.425807e-07 9.427552e-01 6.870237e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 119 128 O_Lyso_14 CA_Lyso_16 1 0.000000e+00 6.621035e-06 ; 0.370178 -6.621035e-06 8.256502e-01 5.369645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 129 - O_Lyso_14 CB_Lyso_16 1 0.000000e+00 3.644438e-06 ; 0.352211 -3.644438e-06 1.991750e-05 2.226959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 130 - O_Lyso_14 CG_Lyso_16 1 0.000000e+00 4.170367e-06 ; 0.356190 -4.170367e-06 6.426325e-04 2.271593e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 131 + O_Lyso_14 CB_Lyso_16 1 0.000000e+00 2.325391e-06 ; 0.339267 -2.325391e-06 1.991750e-05 2.226959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 130 + O_Lyso_14 CG_Lyso_16 1 0.000000e+00 3.921605e-06 ; 0.354369 -3.921605e-06 6.426325e-04 2.271593e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 131 + O_Lyso_14 CD_Lyso_16 1 0.000000e+00 2.308726e-06 ; 0.339063 -2.308726e-06 0.000000e+00 7.265757e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 132 + O_Lyso_14 CE_Lyso_16 1 0.000000e+00 2.914649e-06 ; 0.345713 -2.914649e-06 0.000000e+00 5.365978e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 133 + O_Lyso_14 NZ_Lyso_16 1 0.000000e+00 2.194172e-06 ; 0.337629 -2.194172e-06 0.000000e+00 3.645506e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 119 134 O_Lyso_14 C_Lyso_16 1 1.723890e-03 4.942011e-06 ; 0.376905 1.503334e-01 3.178556e-01 1.761562e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 135 O_Lyso_14 O_Lyso_16 1 7.606589e-04 1.039535e-06 ; 0.333126 1.391492e-01 9.697054e-01 6.664593e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 136 - O_Lyso_14 CA_Lyso_17 1 0.000000e+00 5.579456e-06 ; 0.364935 -5.579456e-06 2.990000e-06 6.863115e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 138 - O_Lyso_14 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 144 + O_Lyso_14 N_Lyso_17 1 0.000000e+00 5.666779e-07 ; 0.301609 -5.666779e-07 0.000000e+00 4.700605e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 119 137 + O_Lyso_14 CA_Lyso_17 1 0.000000e+00 1.657527e-06 ; 0.329829 -1.657527e-06 2.990000e-06 6.863115e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 138 + O_Lyso_14 CB_Lyso_17 1 0.000000e+00 2.917331e-06 ; 0.345739 -2.917331e-06 0.000000e+00 8.943772e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 139 + O_Lyso_14 CG1_Lyso_17 1 0.000000e+00 2.992840e-06 ; 0.346476 -2.992840e-06 0.000000e+00 1.163906e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 140 + O_Lyso_14 CG2_Lyso_17 1 0.000000e+00 2.269757e-06 ; 0.338583 -2.269757e-06 0.000000e+00 5.954865e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 141 + O_Lyso_14 CD_Lyso_17 1 0.000000e+00 1.793134e-06 ; 0.331997 -1.793134e-06 0.000000e+00 7.749512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 142 + O_Lyso_14 O_Lyso_17 1 0.000000e+00 3.359084e-06 ; 0.349826 -3.359084e-06 0.000000e+00 3.153010e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 144 O_Lyso_14 CD1_Lyso_18 1 2.489112e-03 5.707656e-06 ; 0.363136 2.713757e-01 2.669984e-01 1.136425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 149 O_Lyso_14 CD2_Lyso_18 1 2.489112e-03 5.707656e-06 ; 0.363136 2.713757e-01 2.669984e-01 1.136425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 150 O_Lyso_14 CE1_Lyso_18 1 2.028201e-03 3.531410e-06 ; 0.346848 2.912152e-01 3.911169e-01 3.945775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 151 O_Lyso_14 CE2_Lyso_18 1 2.028201e-03 3.531410e-06 ; 0.346848 2.912152e-01 3.911169e-01 3.945775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 152 - O_Lyso_14 CZ_Lyso_18 1 0.000000e+00 8.601517e-07 ; 0.312283 -8.601517e-07 1.107960e-03 4.538800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 153 - O_Lyso_14 OH_Lyso_18 1 0.000000e+00 5.315593e-07 ; 0.300006 -5.315593e-07 6.980500e-05 1.069715e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 119 154 O_Lyso_14 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 156 O_Lyso_14 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 165 O_Lyso_14 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 170 @@ -16099,7 +16855,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 CA_Lyso_27 1 4.063888e-03 1.216270e-05 ; 0.379619 3.394639e-01 9.897374e-01 2.501250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 226 O_Lyso_14 CB_Lyso_27 1 6.369343e-03 3.099519e-05 ; 0.411655 3.272163e-01 7.819281e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 227 O_Lyso_14 CG1_Lyso_27 1 1.477549e-03 1.614756e-06 ; 0.320943 3.380002e-01 9.622500e-01 2.502000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 119 228 - O_Lyso_14 CG2_Lyso_27 1 0.000000e+00 2.029566e-06 ; 0.335442 -2.029566e-06 1.464550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 229 O_Lyso_14 CD_Lyso_27 1 1.474616e-03 1.687427e-06 ; 0.323413 3.221608e-01 7.094444e-01 3.384500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 230 O_Lyso_14 C_Lyso_27 1 2.604186e-03 5.000076e-06 ; 0.352547 3.390841e-01 9.825306e-01 2.497750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 119 231 O_Lyso_14 O_Lyso_27 1 7.814243e-03 5.395985e-05 ; 0.436379 2.829067e-01 3.333286e-01 1.095250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 119 232 @@ -16154,7 +16909,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_14 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 484 O_Lyso_14 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 485 O_Lyso_14 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 487 - O_Lyso_14 CA_Lyso_63 1 0.000000e+00 4.855940e-06 ; 0.360736 -4.855940e-06 4.765325e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 119 489 O_Lyso_14 CB_Lyso_63 1 2.261990e-03 8.067293e-06 ; 0.390876 1.585600e-01 3.045865e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 119 490 O_Lyso_14 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 119 492 O_Lyso_14 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 119 498 @@ -16293,16 +17047,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_15 CB_Lyso_16 1 0.000000e+00 4.499446e-06 ; 0.358451 -4.499446e-06 6.129998e-01 1.782060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 130 N_Lyso_15 CG_Lyso_16 1 0.000000e+00 3.928314e-06 ; 0.354419 -3.928314e-06 7.324407e-02 1.005873e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 131 N_Lyso_15 CD_Lyso_16 1 0.000000e+00 7.215183e-07 ; 0.307742 -7.215183e-07 3.259470e-03 5.646085e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 132 - N_Lyso_15 CE_Lyso_16 1 0.000000e+00 5.223898e-06 ; 0.362938 -5.223898e-06 1.396850e-04 2.195382e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 133 + N_Lyso_15 CE_Lyso_16 1 0.000000e+00 3.912687e-06 ; 0.354301 -3.912687e-06 1.396850e-04 2.195382e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 133 + N_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.601562e-06 ; 0.328886 -1.601562e-06 0.000000e+00 2.167832e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 120 134 N_Lyso_15 C_Lyso_16 1 2.422946e-03 1.100212e-05 ; 0.406932 1.333986e-01 3.961922e-01 3.041570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 135 N_Lyso_15 O_Lyso_16 1 1.467034e-03 3.193920e-06 ; 0.360009 1.684599e-01 3.003708e-01 1.174473e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 120 136 - N_Lyso_15 CD1_Lyso_18 1 0.000000e+00 3.002679e-06 ; 0.346571 -3.002679e-06 2.202500e-06 6.026500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 149 - N_Lyso_15 CD2_Lyso_18 1 0.000000e+00 3.002679e-06 ; 0.346571 -3.002679e-06 2.202500e-06 6.026500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 150 - N_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.641241e-06 ; 0.342887 -2.641241e-06 1.056500e-05 2.087100e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 151 - N_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.641241e-06 ; 0.342887 -2.641241e-06 1.056500e-05 2.087100e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 120 152 + N_Lyso_15 N_Lyso_17 1 0.000000e+00 8.949526e-07 ; 0.313317 -8.949526e-07 0.000000e+00 1.668957e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 120 137 + N_Lyso_15 CB_Lyso_17 1 0.000000e+00 7.601159e-06 ; 0.374461 -7.601159e-06 0.000000e+00 1.473817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 120 139 + N_Lyso_15 CG1_Lyso_17 1 0.000000e+00 4.001920e-06 ; 0.354968 -4.001920e-06 0.000000e+00 2.573247e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 140 N_Lyso_15 CG1_Lyso_27 1 7.083943e-03 5.109416e-05 ; 0.439558 2.455381e-01 1.623994e-01 1.104000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 228 N_Lyso_15 CD_Lyso_27 1 5.200050e-03 2.610938e-05 ; 0.413807 2.589158e-01 2.100786e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 120 230 - N_Lyso_15 N_Lyso_28 1 0.000000e+00 8.771452e-07 ; 0.312792 -8.771452e-07 1.421085e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 120 233 N_Lyso_15 CA_Lyso_28 1 6.984798e-03 5.065723e-05 ; 0.439961 2.407721e-01 1.481684e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 234 N_Lyso_15 CG1_Lyso_58 1 5.355767e-03 3.881485e-05 ; 0.439909 1.847504e-01 5.041776e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 120 450 N_Lyso_15 CD_Lyso_58 1 1.924686e-03 9.404615e-06 ; 0.411936 9.847335e-02 9.584480e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 120 452 @@ -16310,26 +17063,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_15 CG_Lyso_16 1 0.000000e+00 3.737172e-05 ; 0.427607 -3.737172e-05 6.019851e-01 8.627090e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 131 CA_Lyso_15 CD_Lyso_16 1 0.000000e+00 5.811334e-05 ; 0.443632 -5.811334e-05 1.046089e-01 2.882605e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 132 CA_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.410561e-04 ; 0.477657 -1.410561e-04 1.695331e-02 7.327099e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 133 - CA_Lyso_15 NZ_Lyso_16 1 0.000000e+00 8.008053e-06 ; 0.376092 -8.008053e-06 1.134675e-03 2.960554e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 121 134 + CA_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.531661e-06 ; 0.374175 -7.531661e-06 1.134675e-03 2.960554e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 121 134 CA_Lyso_15 C_Lyso_16 1 0.000000e+00 1.429182e-05 ; 0.394691 -1.429182e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 135 CA_Lyso_15 O_Lyso_16 1 0.000000e+00 4.901786e-06 ; 0.361019 -4.901786e-06 9.941370e-01 7.046348e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 136 CA_Lyso_15 N_Lyso_17 1 0.000000e+00 1.035538e-04 ; 0.465512 -1.035538e-04 2.924917e-02 4.380935e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 137 CA_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.302277e-04 ; 0.553690 -8.302277e-04 2.272769e-02 4.112195e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 138 - CA_Lyso_15 CD1_Lyso_18 1 0.000000e+00 1.800202e-05 ; 0.402356 -1.800202e-05 1.386875e-04 1.658362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 149 - CA_Lyso_15 CD2_Lyso_18 1 0.000000e+00 1.800202e-05 ; 0.402356 -1.800202e-05 1.386875e-04 1.658362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 150 - CA_Lyso_15 CE1_Lyso_18 1 0.000000e+00 1.734684e-05 ; 0.401115 -1.734684e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 151 - CA_Lyso_15 CE2_Lyso_18 1 0.000000e+00 1.734684e-05 ; 0.401115 -1.734684e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 152 + CA_Lyso_15 CB_Lyso_17 1 0.000000e+00 5.374334e-05 ; 0.440751 -5.374334e-05 0.000000e+00 1.723595e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 139 + CA_Lyso_15 CG1_Lyso_17 1 0.000000e+00 2.725904e-05 ; 0.416510 -2.725904e-05 0.000000e+00 1.554047e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 140 + CA_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.696061e-05 ; 0.400363 -1.696061e-05 0.000000e+00 6.610425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 141 + CA_Lyso_15 CD_Lyso_17 1 0.000000e+00 1.530625e-05 ; 0.396953 -1.530625e-05 0.000000e+00 4.739735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 142 + CA_Lyso_15 C_Lyso_17 1 0.000000e+00 5.875835e-06 ; 0.366513 -5.875835e-06 0.000000e+00 1.784336e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 143 + CA_Lyso_15 O_Lyso_17 1 0.000000e+00 2.383686e-06 ; 0.339968 -2.383686e-06 0.000000e+00 2.804916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 144 + CA_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.867585e-05 ; 0.403590 -1.867585e-05 0.000000e+00 5.542035e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 146 + CA_Lyso_15 CB_Lyso_18 1 0.000000e+00 3.810995e-05 ; 0.428305 -3.810995e-05 0.000000e+00 5.259812e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 147 + CA_Lyso_15 CD1_Lyso_18 1 0.000000e+00 1.312468e-05 ; 0.391899 -1.312468e-05 0.000000e+00 1.494450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 149 + CA_Lyso_15 CD2_Lyso_18 1 0.000000e+00 1.312468e-05 ; 0.391899 -1.312468e-05 0.000000e+00 1.494450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 150 + CA_Lyso_15 CE1_Lyso_18 1 0.000000e+00 1.477101e-05 ; 0.395777 -1.477101e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 151 + CA_Lyso_15 CE2_Lyso_18 1 0.000000e+00 1.477101e-05 ; 0.395777 -1.477101e-05 3.961625e-04 3.411015e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 152 + CA_Lyso_15 CZ_Lyso_18 1 0.000000e+00 1.445768e-05 ; 0.395071 -1.445768e-05 0.000000e+00 2.915227e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 153 + CA_Lyso_15 OH_Lyso_18 1 0.000000e+00 6.537511e-06 ; 0.369786 -6.537511e-06 0.000000e+00 3.595935e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 121 154 + CA_Lyso_15 CE_Lyso_19 1 0.000000e+00 3.255190e-05 ; 0.422715 -3.255190e-05 0.000000e+00 1.677120e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 162 CA_Lyso_15 CA_Lyso_27 1 3.748860e-02 1.177249e-03 ; 0.561688 2.984491e-01 4.495315e-01 1.537250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 226 CA_Lyso_15 CB_Lyso_27 1 3.436353e-02 9.433998e-04 ; 0.549245 3.129246e-01 5.939246e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 227 CA_Lyso_15 CG1_Lyso_27 1 9.083445e-03 6.072208e-05 ; 0.434026 3.396993e-01 9.942298e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 228 - CA_Lyso_15 CG2_Lyso_27 1 0.000000e+00 2.953877e-05 ; 0.419308 -2.953877e-05 2.912600e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 229 CA_Lyso_15 CD_Lyso_27 1 6.223425e-03 2.847944e-05 ; 0.407459 3.399910e-01 9.998273e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 230 - CA_Lyso_15 C_Lyso_27 1 0.000000e+00 1.315994e-05 ; 0.391987 -1.315994e-05 1.364900e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 231 CA_Lyso_15 N_Lyso_28 1 1.192617e-02 1.119241e-04 ; 0.459273 3.177006e-01 6.510949e-01 1.964000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 233 CA_Lyso_15 CA_Lyso_28 1 1.883899e-02 2.614439e-04 ; 0.490215 3.393727e-01 9.880014e-01 4.999500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 121 234 - CA_Lyso_15 C_Lyso_28 1 0.000000e+00 1.397516e-05 ; 0.393955 -1.397516e-05 9.070475e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 235 - CA_Lyso_15 O_Lyso_28 1 0.000000e+00 7.256295e-06 ; 0.373015 -7.256295e-06 1.086500e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 236 - CA_Lyso_15 O_Lyso_56 1 0.000000e+00 5.108236e-06 ; 0.362262 -5.108236e-06 3.202575e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 439 CA_Lyso_15 CA_Lyso_57 1 2.096258e-02 3.231598e-04 ; 0.498879 3.399478e-01 9.989966e-01 2.496750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 441 CA_Lyso_15 CB_Lyso_57 1 2.961780e-02 6.575668e-04 ; 0.530149 3.335076e-01 8.825572e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 442 CA_Lyso_15 CG1_Lyso_57 1 9.341066e-03 7.850135e-05 ; 0.450900 2.778790e-01 3.025914e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 443 @@ -16343,9 +17102,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_15 CD_Lyso_58 1 5.987103e-03 2.646478e-05 ; 0.405112 3.386142e-01 9.736861e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 452 CA_Lyso_15 C_Lyso_58 1 1.243613e-02 1.138465e-04 ; 0.457375 3.396185e-01 9.926852e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 453 CA_Lyso_15 O_Lyso_58 1 4.584657e-03 1.546026e-05 ; 0.387244 3.398888e-01 9.978620e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 121 454 - CA_Lyso_15 N_Lyso_59 1 0.000000e+00 1.044543e-05 ; 0.384513 -1.044543e-05 1.207625e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 121 455 CA_Lyso_15 CA_Lyso_59 1 3.599459e-02 1.158173e-03 ; 0.563970 2.796668e-01 3.131820e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 121 456 - CA_Lyso_15 C_Lyso_59 1 0.000000e+00 1.366005e-05 ; 0.393207 -1.366005e-05 1.062257e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 121 460 CA_Lyso_15 CB_Lyso_63 1 2.013805e-02 3.582777e-04 ; 0.510937 2.829796e-01 3.337967e-01 8.080000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 121 490 CB_Lyso_15 CA_Lyso_16 1 0.000000e+00 5.664798e-05 ; 0.442689 -5.664798e-05 1.000000e+00 9.999958e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 129 CB_Lyso_15 CB_Lyso_16 1 0.000000e+00 2.123815e-05 ; 0.407937 -2.123815e-05 8.768963e-01 4.863961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 130 @@ -16353,7 +17110,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.137554e-05 ; 0.387256 -1.137554e-05 1.217698e-02 2.482677e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 132 CB_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.855462e-05 ; 0.418125 -2.855462e-05 1.135751e-02 1.257099e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 133 CB_Lyso_15 NZ_Lyso_16 1 0.000000e+00 4.256568e-06 ; 0.356797 -4.256568e-06 2.376427e-03 8.019452e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 122 134 - CB_Lyso_15 C_Lyso_16 1 0.000000e+00 7.499984e-06 ; 0.374043 -7.499984e-06 4.886375e-04 5.939851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 135 + CB_Lyso_15 C_Lyso_16 1 0.000000e+00 6.453061e-06 ; 0.369386 -6.453061e-06 4.886375e-04 5.939851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 135 + CB_Lyso_15 O_Lyso_16 1 0.000000e+00 1.925878e-06 ; 0.333979 -1.925878e-06 0.000000e+00 2.405640e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 122 136 + CB_Lyso_15 N_Lyso_17 1 0.000000e+00 3.034352e-06 ; 0.346874 -3.034352e-06 0.000000e+00 9.223522e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 122 137 + CB_Lyso_15 CA_Lyso_17 1 0.000000e+00 2.561908e-05 ; 0.414362 -2.561908e-05 0.000000e+00 1.284559e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 138 + CB_Lyso_15 CB_Lyso_17 1 0.000000e+00 2.677418e-05 ; 0.415888 -2.677418e-05 0.000000e+00 9.230215e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 139 + CB_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.789799e-05 ; 0.402161 -1.789799e-05 0.000000e+00 9.493576e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 140 + CB_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.234323e-05 ; 0.389899 -1.234323e-05 0.000000e+00 4.867809e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 141 + CB_Lyso_15 CD_Lyso_17 1 0.000000e+00 1.030024e-05 ; 0.384064 -1.030024e-05 0.000000e+00 5.184367e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 142 + CB_Lyso_15 C_Lyso_17 1 0.000000e+00 3.446551e-06 ; 0.350576 -3.446551e-06 0.000000e+00 2.205684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 143 + CB_Lyso_15 O_Lyso_17 1 0.000000e+00 3.257944e-06 ; 0.348936 -3.257944e-06 0.000000e+00 3.510753e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 122 144 + CB_Lyso_15 N_Lyso_18 1 0.000000e+00 3.774321e-06 ; 0.353240 -3.774321e-06 0.000000e+00 1.716177e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 122 145 + CB_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.440840e-05 ; 0.394958 -1.440840e-05 0.000000e+00 1.008558e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 146 + CB_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.067157e-05 ; 0.385199 -1.067157e-05 0.000000e+00 7.650695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 147 + CB_Lyso_15 CG_Lyso_18 1 0.000000e+00 6.591148e-06 ; 0.370038 -6.591148e-06 0.000000e+00 1.879325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 148 + CB_Lyso_15 CD1_Lyso_18 1 0.000000e+00 7.213492e-06 ; 0.372831 -7.213492e-06 0.000000e+00 3.574217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 149 + CB_Lyso_15 CD2_Lyso_18 1 0.000000e+00 7.213492e-06 ; 0.372831 -7.213492e-06 0.000000e+00 3.574217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 150 + CB_Lyso_15 CE1_Lyso_18 1 0.000000e+00 3.209504e-06 ; 0.348500 -3.209504e-06 0.000000e+00 5.906132e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 151 + CB_Lyso_15 CE2_Lyso_18 1 0.000000e+00 3.209504e-06 ; 0.348500 -3.209504e-06 0.000000e+00 5.906132e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 152 + CB_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.378505e-06 ; 0.339906 -2.378505e-06 0.000000e+00 5.701770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 153 + CB_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.353718e-06 ; 0.349779 -3.353718e-06 0.000000e+00 5.504217e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 122 154 + CB_Lyso_15 CE_Lyso_19 1 0.000000e+00 1.692920e-05 ; 0.400301 -1.692920e-05 0.000000e+00 2.709597e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 162 + CB_Lyso_15 NZ_Lyso_19 1 0.000000e+00 6.730664e-06 ; 0.370685 -6.730664e-06 0.000000e+00 2.177672e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 122 163 CB_Lyso_15 CG1_Lyso_27 1 8.713440e-03 1.391542e-04 ; 0.501824 1.364027e-01 1.988579e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 228 CB_Lyso_15 CD_Lyso_27 1 9.790033e-03 1.291803e-04 ; 0.486111 1.854864e-01 5.113692e-02 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 230 CB_Lyso_15 CA_Lyso_57 1 2.310552e-02 4.019037e-04 ; 0.509019 3.320853e-01 8.587306e-01 1.513000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 441 @@ -16372,31 +17150,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_15 CA_Lyso_59 1 2.133499e-02 3.380299e-04 ; 0.501161 3.366432e-01 9.374474e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 456 CB_Lyso_15 C_Lyso_59 1 1.036534e-02 1.023215e-04 ; 0.463160 2.625063e-01 2.251062e-01 1.186500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 122 460 CB_Lyso_15 CA_Lyso_60 1 2.267580e-02 4.994857e-04 ; 0.529452 2.573606e-01 2.038847e-01 8.497500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 122 463 - CB_Lyso_15 CB_Lyso_60 1 0.000000e+00 2.346400e-05 ; 0.411339 -2.346400e-05 4.805000e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 464 CB_Lyso_15 CG_Lyso_60 1 5.022149e-03 8.089167e-05 ; 0.502538 7.794986e-02 6.457350e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 465 - CB_Lyso_15 CD_Lyso_60 1 0.000000e+00 2.958221e-05 ; 0.419359 -2.958221e-05 3.595000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 466 - CB_Lyso_15 CE_Lyso_60 1 0.000000e+00 1.758366e-05 ; 0.401568 -1.758366e-05 5.806425e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 122 467 CB_Lyso_15 CB_Lyso_63 1 7.670989e-03 1.092944e-04 ; 0.492369 1.345999e-01 1.920779e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 122 490 CG_Lyso_15 O_Lyso_15 1 0.000000e+00 4.863110e-05 ; 0.437095 -4.863110e-05 9.999959e-01 9.994769e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 127 CG_Lyso_15 N_Lyso_16 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 9.999809e-01 9.999898e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 128 CG_Lyso_15 CA_Lyso_16 1 0.000000e+00 6.253557e-04 ; 0.540768 -6.253557e-04 9.192508e-01 9.934672e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 129 + CG_Lyso_15 CB_Lyso_16 1 0.000000e+00 2.807337e-05 ; 0.417533 -2.807337e-05 0.000000e+00 1.995593e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 130 CG_Lyso_15 CG_Lyso_16 1 0.000000e+00 4.535644e-04 ; 0.526486 -4.535644e-04 8.849767e-03 7.685756e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 131 CG_Lyso_15 CD_Lyso_16 1 0.000000e+00 1.490541e-05 ; 0.396076 -1.490541e-05 2.991355e-03 1.766379e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 132 - CG_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.458507e-05 ; 0.412942 -2.458507e-05 4.927325e-04 1.267197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 133 - CG_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.114131e-05 ; 0.386585 -1.114131e-05 2.070575e-04 7.183705e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 134 - CG_Lyso_15 CG1_Lyso_27 1 0.000000e+00 3.192216e-05 ; 0.422028 -3.192216e-05 1.409090e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 228 + CG_Lyso_15 CE_Lyso_16 1 0.000000e+00 1.936726e-05 ; 0.404814 -1.936726e-05 4.927325e-04 1.267197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 133 + CG_Lyso_15 NZ_Lyso_16 1 0.000000e+00 7.272896e-06 ; 0.373086 -7.272896e-06 2.070575e-04 7.183705e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 134 + CG_Lyso_15 C_Lyso_16 1 0.000000e+00 1.337406e-05 ; 0.392514 -1.337406e-05 0.000000e+00 2.388574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 135 + CG_Lyso_15 O_Lyso_16 1 0.000000e+00 6.015279e-06 ; 0.367230 -6.015279e-06 0.000000e+00 1.725693e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 136 + CG_Lyso_15 N_Lyso_17 1 0.000000e+00 5.719588e-06 ; 0.365691 -5.719588e-06 0.000000e+00 6.301872e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 137 + CG_Lyso_15 CA_Lyso_17 1 0.000000e+00 5.426399e-05 ; 0.441106 -5.426399e-05 0.000000e+00 1.406953e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 138 + CG_Lyso_15 CB_Lyso_17 1 0.000000e+00 5.573378e-05 ; 0.442089 -5.573378e-05 0.000000e+00 9.559704e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 139 + CG_Lyso_15 CG1_Lyso_17 1 0.000000e+00 3.177315e-05 ; 0.421863 -3.177315e-05 0.000000e+00 9.135094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 140 + CG_Lyso_15 CG2_Lyso_17 1 0.000000e+00 2.483640e-05 ; 0.413292 -2.483640e-05 0.000000e+00 4.761124e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 141 + CG_Lyso_15 CD_Lyso_17 1 0.000000e+00 2.174172e-05 ; 0.408734 -2.174172e-05 0.000000e+00 5.756338e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 142 + CG_Lyso_15 C_Lyso_17 1 0.000000e+00 6.799131e-06 ; 0.370998 -6.799131e-06 0.000000e+00 1.553971e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 143 + CG_Lyso_15 O_Lyso_17 1 0.000000e+00 5.570303e-06 ; 0.364885 -5.570303e-06 0.000000e+00 2.941507e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 144 + CG_Lyso_15 CA_Lyso_18 1 0.000000e+00 2.898937e-05 ; 0.418652 -2.898937e-05 0.000000e+00 1.179743e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 146 + CG_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.946157e-05 ; 0.404978 -1.946157e-05 0.000000e+00 8.922687e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 147 + CG_Lyso_15 CG_Lyso_18 1 0.000000e+00 1.410460e-05 ; 0.394258 -1.410460e-05 0.000000e+00 2.442352e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 148 + CG_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.105611e-06 ; 0.362246 -5.105611e-06 0.000000e+00 5.868203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 149 + CG_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.105611e-06 ; 0.362246 -5.105611e-06 0.000000e+00 5.868203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 150 + CG_Lyso_15 CE1_Lyso_18 1 0.000000e+00 7.452344e-06 ; 0.373845 -7.452344e-06 0.000000e+00 1.125140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 151 + CG_Lyso_15 CE2_Lyso_18 1 0.000000e+00 7.452344e-06 ; 0.373845 -7.452344e-06 0.000000e+00 1.125140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 152 + CG_Lyso_15 CZ_Lyso_18 1 0.000000e+00 6.198419e-06 ; 0.368149 -6.198419e-06 0.000000e+00 1.126571e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 153 + CG_Lyso_15 OH_Lyso_18 1 0.000000e+00 5.013888e-06 ; 0.361699 -5.013888e-06 0.000000e+00 1.223088e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 123 154 + CG_Lyso_15 CG_Lyso_19 1 0.000000e+00 3.480579e-05 ; 0.425080 -3.480579e-05 0.000000e+00 2.666037e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 160 + CG_Lyso_15 CD_Lyso_19 1 0.000000e+00 3.709050e-05 ; 0.427338 -3.709050e-05 0.000000e+00 4.265012e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 161 + CG_Lyso_15 CE_Lyso_19 1 0.000000e+00 1.479053e-05 ; 0.395821 -1.479053e-05 0.000000e+00 7.360827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 162 + CG_Lyso_15 NZ_Lyso_19 1 0.000000e+00 1.195531e-05 ; 0.388863 -1.195531e-05 0.000000e+00 5.783827e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 123 163 CG_Lyso_15 CA_Lyso_28 1 2.056956e-02 4.158535e-04 ; 0.521938 2.543606e-01 1.924481e-01 7.540250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 234 - CG_Lyso_15 C_Lyso_28 1 0.000000e+00 2.499877e-05 ; 0.413517 -2.499877e-05 3.612500e-06 2.498750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 235 CG_Lyso_15 CA_Lyso_57 1 1.103217e-02 3.811175e-04 ; 0.570689 7.983674e-02 6.696115e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 441 CG_Lyso_15 CB_Lyso_57 1 1.455949e-02 4.976441e-04 ; 0.569677 1.064911e-01 1.118336e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 442 CG_Lyso_15 CG1_Lyso_57 1 1.475080e-02 2.356265e-04 ; 0.501843 2.308592e-01 1.224371e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 443 CG_Lyso_15 CG2_Lyso_57 1 1.475080e-02 2.356265e-04 ; 0.501843 2.308592e-01 1.224371e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 444 - CG_Lyso_15 C_Lyso_57 1 0.000000e+00 1.670519e-05 ; 0.399857 -1.670519e-05 2.308375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 445 CG_Lyso_15 N_Lyso_58 1 8.479631e-03 9.553459e-05 ; 0.473475 1.881626e-01 5.383924e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 123 447 CG_Lyso_15 CA_Lyso_58 1 2.452002e-02 4.424030e-04 ; 0.512133 3.397533e-01 9.952637e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 448 CG_Lyso_15 CB_Lyso_58 1 3.137936e-02 7.326476e-04 ; 0.534616 3.359953e-01 9.258330e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 123 449 CG_Lyso_15 CG1_Lyso_58 1 1.106643e-02 9.012276e-05 ; 0.448543 3.397193e-01 9.946134e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 123 450 - CG_Lyso_15 CG2_Lyso_58 1 0.000000e+00 3.625180e-05 ; 0.426525 -3.625180e-05 4.578750e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 451 CG_Lyso_15 CD_Lyso_58 1 1.526475e-02 1.919260e-04 ; 0.482215 3.035188e-01 4.955958e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 452 CG_Lyso_15 C_Lyso_58 1 8.815726e-03 5.717002e-05 ; 0.431836 3.398504e-01 9.971259e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 123 453 CG_Lyso_15 O_Lyso_58 1 2.263084e-03 3.765997e-06 ; 0.344241 3.399864e-01 9.997375e-01 2.497500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 123 454 @@ -16415,11 +17210,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_15 CB_Lyso_63 1 1.375007e-02 1.410946e-04 ; 0.466159 3.349957e-01 9.081958e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 123 490 CD1_Lyso_15 C_Lyso_15 1 0.000000e+00 1.966482e-05 ; 0.405329 -1.966482e-05 9.995972e-01 9.982045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 126 CD1_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.955202e-03 1.536225e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 127 - CD1_Lyso_15 N_Lyso_16 1 0.000000e+00 5.495171e-06 ; 0.364473 -5.495171e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 128 + CD1_Lyso_15 N_Lyso_16 1 0.000000e+00 4.517899e-06 ; 0.358573 -4.517899e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 128 + CD1_Lyso_15 CA_Lyso_16 1 0.000000e+00 2.283653e-05 ; 0.410411 -2.283653e-05 0.000000e+00 2.947243e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 129 + CD1_Lyso_15 CB_Lyso_16 1 0.000000e+00 7.221536e-06 ; 0.372866 -7.221536e-06 0.000000e+00 1.993228e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 130 + CD1_Lyso_15 CG_Lyso_16 1 0.000000e+00 7.616470e-06 ; 0.374524 -7.616470e-06 0.000000e+00 2.427934e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 131 + CD1_Lyso_15 CD_Lyso_16 1 0.000000e+00 4.396822e-06 ; 0.357763 -4.396822e-06 0.000000e+00 6.514722e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 132 + CD1_Lyso_15 CE_Lyso_16 1 0.000000e+00 7.146710e-06 ; 0.372542 -7.146710e-06 0.000000e+00 6.703660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 133 + CD1_Lyso_15 NZ_Lyso_16 1 0.000000e+00 5.053363e-06 ; 0.361936 -5.053363e-06 0.000000e+00 5.563152e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 124 134 + CD1_Lyso_15 C_Lyso_16 1 0.000000e+00 3.575171e-06 ; 0.351648 -3.575171e-06 0.000000e+00 6.206103e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 135 + CD1_Lyso_15 O_Lyso_16 1 0.000000e+00 2.285807e-06 ; 0.338782 -2.285807e-06 0.000000e+00 6.297041e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 136 + CD1_Lyso_15 N_Lyso_17 1 0.000000e+00 1.359346e-06 ; 0.324422 -1.359346e-06 0.000000e+00 1.307413e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 137 + CD1_Lyso_15 CA_Lyso_17 1 0.000000e+00 1.419555e-05 ; 0.394469 -1.419555e-05 0.000000e+00 2.784649e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 138 + CD1_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.748506e-05 ; 0.401380 -1.748506e-05 0.000000e+00 3.143845e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 139 + CD1_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.291555e-05 ; 0.391375 -1.291555e-05 0.000000e+00 3.560571e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 140 + CD1_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.050390e-05 ; 0.384691 -1.050390e-05 0.000000e+00 1.701744e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 141 + CD1_Lyso_15 CD_Lyso_17 1 0.000000e+00 8.667013e-06 ; 0.378578 -8.667013e-06 0.000000e+00 2.597912e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 142 + CD1_Lyso_15 C_Lyso_17 1 0.000000e+00 1.819053e-06 ; 0.332394 -1.819053e-06 0.000000e+00 6.552997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 143 + CD1_Lyso_15 O_Lyso_17 1 0.000000e+00 2.648528e-06 ; 0.342965 -2.648528e-06 0.000000e+00 1.492571e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 144 + CD1_Lyso_15 CA_Lyso_18 1 0.000000e+00 8.763301e-06 ; 0.378927 -8.763301e-06 0.000000e+00 6.057885e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 146 + CD1_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.384785e-05 ; 0.393654 -1.384785e-05 0.000000e+00 5.405570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 147 + CD1_Lyso_15 CG_Lyso_18 1 0.000000e+00 5.027219e-06 ; 0.361780 -5.027219e-06 0.000000e+00 2.186022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 148 + CD1_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 149 + CD1_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 150 + CD1_Lyso_15 CE1_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 151 + CD1_Lyso_15 CE2_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 152 + CD1_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.840965e-06 ; 0.344976 -2.840965e-06 0.000000e+00 8.926887e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 153 + CD1_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.816714e-06 ; 0.353569 -3.816714e-06 0.000000e+00 1.204584e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 124 154 + CD1_Lyso_15 CG_Lyso_19 1 0.000000e+00 1.247205e-05 ; 0.390237 -1.247205e-05 0.000000e+00 2.474567e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 160 + CD1_Lyso_15 CD_Lyso_19 1 0.000000e+00 1.344391e-05 ; 0.392685 -1.344391e-05 0.000000e+00 4.297433e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 161 + CD1_Lyso_15 CE_Lyso_19 1 0.000000e+00 7.880419e-06 ; 0.375589 -7.880419e-06 0.000000e+00 6.627085e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 162 + CD1_Lyso_15 NZ_Lyso_19 1 0.000000e+00 8.039660e-06 ; 0.376215 -8.039660e-06 0.000000e+00 6.605207e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 124 163 CD1_Lyso_15 CG1_Lyso_27 1 4.218602e-03 5.642503e-05 ; 0.487211 7.885067e-02 6.570257e-03 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 228 CD1_Lyso_15 N_Lyso_28 1 2.374670e-03 1.461919e-05 ; 0.428108 9.643243e-02 9.215367e-03 2.501250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 233 CD1_Lyso_15 CA_Lyso_28 1 9.424914e-03 7.179080e-05 ; 0.443573 3.093329e-01 5.542626e-01 9.359750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 124 234 - CD1_Lyso_15 O_Lyso_28 1 0.000000e+00 1.748886e-06 ; 0.331307 -1.748886e-06 4.965575e-04 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 236 CD1_Lyso_15 CG1_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 443 CD1_Lyso_15 CG2_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 444 CD1_Lyso_15 N_Lyso_58 1 2.944665e-03 2.041694e-05 ; 0.436676 1.061748e-01 1.111550e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 447 @@ -16432,7 +17255,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_15 N_Lyso_59 1 5.684904e-03 2.596427e-05 ; 0.407326 3.111789e-01 5.743057e-01 2.208500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 455 CD1_Lyso_15 CA_Lyso_59 1 5.755882e-03 2.441828e-05 ; 0.402347 3.391944e-01 9.846173e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 456 CD1_Lyso_15 CB_Lyso_59 1 1.880394e-02 3.130994e-04 ; 0.505327 2.823291e-01 3.296447e-01 2.487750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 124 457 - CD1_Lyso_15 CG2_Lyso_59 1 0.000000e+00 9.263695e-06 ; 0.380685 -9.263695e-06 8.665025e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 459 CD1_Lyso_15 C_Lyso_59 1 1.787425e-03 2.354798e-06 ; 0.331096 3.391893e-01 9.845216e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 124 460 CD1_Lyso_15 O_Lyso_59 1 1.294196e-03 1.235659e-06 ; 0.313798 3.388767e-01 9.786168e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 124 461 CD1_Lyso_15 N_Lyso_60 1 2.143166e-03 3.411811e-06 ; 0.341708 3.365633e-01 9.360088e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 124 462 @@ -16448,11 +17270,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_15 CB_Lyso_63 1 1.631946e-03 1.964987e-06 ; 0.326169 3.388380e-01 9.778873e-01 2.501750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 124 490 CD2_Lyso_15 C_Lyso_15 1 0.000000e+00 1.966482e-05 ; 0.405329 -1.966482e-05 9.995972e-01 9.982045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 126 CD2_Lyso_15 O_Lyso_15 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.299870e-01 1.851696e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 127 - CD2_Lyso_15 N_Lyso_16 1 0.000000e+00 5.495171e-06 ; 0.364473 -5.495171e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 128 + CD2_Lyso_15 N_Lyso_16 1 0.000000e+00 4.517899e-06 ; 0.358573 -4.517899e-06 1.400500e-04 5.541871e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 128 + CD2_Lyso_15 CA_Lyso_16 1 0.000000e+00 2.283653e-05 ; 0.410411 -2.283653e-05 0.000000e+00 2.947243e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 129 + CD2_Lyso_15 CB_Lyso_16 1 0.000000e+00 7.221536e-06 ; 0.372866 -7.221536e-06 0.000000e+00 1.993228e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 130 + CD2_Lyso_15 CG_Lyso_16 1 0.000000e+00 7.616470e-06 ; 0.374524 -7.616470e-06 0.000000e+00 2.427934e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 131 + CD2_Lyso_15 CD_Lyso_16 1 0.000000e+00 4.396822e-06 ; 0.357763 -4.396822e-06 0.000000e+00 6.514722e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 132 + CD2_Lyso_15 CE_Lyso_16 1 0.000000e+00 7.146710e-06 ; 0.372542 -7.146710e-06 0.000000e+00 6.703660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 133 + CD2_Lyso_15 NZ_Lyso_16 1 0.000000e+00 5.053363e-06 ; 0.361936 -5.053363e-06 0.000000e+00 5.563152e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 125 134 + CD2_Lyso_15 C_Lyso_16 1 0.000000e+00 3.575171e-06 ; 0.351648 -3.575171e-06 0.000000e+00 6.206103e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 135 + CD2_Lyso_15 O_Lyso_16 1 0.000000e+00 2.285807e-06 ; 0.338782 -2.285807e-06 0.000000e+00 6.297041e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 136 + CD2_Lyso_15 N_Lyso_17 1 0.000000e+00 1.359346e-06 ; 0.324422 -1.359346e-06 0.000000e+00 1.307413e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 137 + CD2_Lyso_15 CA_Lyso_17 1 0.000000e+00 1.419555e-05 ; 0.394469 -1.419555e-05 0.000000e+00 2.784649e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 138 + CD2_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.748506e-05 ; 0.401380 -1.748506e-05 0.000000e+00 3.143845e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 139 + CD2_Lyso_15 CG1_Lyso_17 1 0.000000e+00 1.291555e-05 ; 0.391375 -1.291555e-05 0.000000e+00 3.560571e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 140 + CD2_Lyso_15 CG2_Lyso_17 1 0.000000e+00 1.050390e-05 ; 0.384691 -1.050390e-05 0.000000e+00 1.701744e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 141 + CD2_Lyso_15 CD_Lyso_17 1 0.000000e+00 8.667013e-06 ; 0.378578 -8.667013e-06 0.000000e+00 2.597912e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 142 + CD2_Lyso_15 C_Lyso_17 1 0.000000e+00 1.819053e-06 ; 0.332394 -1.819053e-06 0.000000e+00 6.552997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 143 + CD2_Lyso_15 O_Lyso_17 1 0.000000e+00 2.648528e-06 ; 0.342965 -2.648528e-06 0.000000e+00 1.492571e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 144 + CD2_Lyso_15 CA_Lyso_18 1 0.000000e+00 8.763301e-06 ; 0.378927 -8.763301e-06 0.000000e+00 6.057885e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 146 + CD2_Lyso_15 CB_Lyso_18 1 0.000000e+00 1.384785e-05 ; 0.393654 -1.384785e-05 0.000000e+00 5.405570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 147 + CD2_Lyso_15 CG_Lyso_18 1 0.000000e+00 5.027219e-06 ; 0.361780 -5.027219e-06 0.000000e+00 2.186022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 148 + CD2_Lyso_15 CD1_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 149 + CD2_Lyso_15 CD2_Lyso_18 1 0.000000e+00 5.502627e-06 ; 0.364514 -5.502627e-06 0.000000e+00 4.221560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 150 + CD2_Lyso_15 CE1_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 151 + CD2_Lyso_15 CE2_Lyso_18 1 0.000000e+00 4.713041e-06 ; 0.359839 -4.713041e-06 0.000000e+00 8.429050e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 152 + CD2_Lyso_15 CZ_Lyso_18 1 0.000000e+00 2.840965e-06 ; 0.344976 -2.840965e-06 0.000000e+00 8.926887e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 153 + CD2_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.816714e-06 ; 0.353569 -3.816714e-06 0.000000e+00 1.204584e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 125 154 + CD2_Lyso_15 CG_Lyso_19 1 0.000000e+00 1.247205e-05 ; 0.390237 -1.247205e-05 0.000000e+00 2.474567e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 160 + CD2_Lyso_15 CD_Lyso_19 1 0.000000e+00 1.344391e-05 ; 0.392685 -1.344391e-05 0.000000e+00 4.297433e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 161 + CD2_Lyso_15 CE_Lyso_19 1 0.000000e+00 7.880419e-06 ; 0.375589 -7.880419e-06 0.000000e+00 6.627085e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 162 + CD2_Lyso_15 NZ_Lyso_19 1 0.000000e+00 8.039660e-06 ; 0.376215 -8.039660e-06 0.000000e+00 6.605207e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 125 163 CD2_Lyso_15 CG1_Lyso_27 1 4.218602e-03 5.642503e-05 ; 0.487211 7.885067e-02 6.570257e-03 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 228 CD2_Lyso_15 N_Lyso_28 1 2.374670e-03 1.461919e-05 ; 0.428108 9.643243e-02 9.215367e-03 2.501250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 233 CD2_Lyso_15 CA_Lyso_28 1 9.424914e-03 7.179080e-05 ; 0.443573 3.093329e-01 5.542626e-01 9.359750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 125 234 - CD2_Lyso_15 O_Lyso_28 1 0.000000e+00 1.748886e-06 ; 0.331307 -1.748886e-06 4.965575e-04 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 236 CD2_Lyso_15 CG1_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 443 CD2_Lyso_15 CG2_Lyso_57 1 4.372789e-03 4.311375e-05 ; 0.463066 1.108769e-01 1.216816e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 444 CD2_Lyso_15 N_Lyso_58 1 2.944665e-03 2.041694e-05 ; 0.436676 1.061748e-01 1.111550e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 447 @@ -16465,7 +17315,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_15 N_Lyso_59 1 5.684904e-03 2.596427e-05 ; 0.407326 3.111789e-01 5.743057e-01 2.208500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 455 CD2_Lyso_15 CA_Lyso_59 1 5.755882e-03 2.441828e-05 ; 0.402347 3.391944e-01 9.846173e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 456 CD2_Lyso_15 CB_Lyso_59 1 1.880394e-02 3.130994e-04 ; 0.505327 2.823291e-01 3.296447e-01 2.487750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 125 457 - CD2_Lyso_15 CG2_Lyso_59 1 0.000000e+00 9.263695e-06 ; 0.380685 -9.263695e-06 8.665025e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 125 459 CD2_Lyso_15 C_Lyso_59 1 1.787425e-03 2.354798e-06 ; 0.331096 3.391893e-01 9.845216e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 125 460 CD2_Lyso_15 O_Lyso_59 1 1.294196e-03 1.235659e-06 ; 0.313798 3.388767e-01 9.786168e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 125 461 CD2_Lyso_15 N_Lyso_60 1 2.143166e-03 3.411811e-06 ; 0.341708 3.365633e-01 9.360088e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 125 462 @@ -16482,18 +17331,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_15 CG_Lyso_16 1 0.000000e+00 4.964293e-06 ; 0.361400 -4.964293e-06 1.000000e+00 9.996120e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 131 C_Lyso_15 CD_Lyso_16 1 0.000000e+00 7.231140e-06 ; 0.372907 -7.231140e-06 2.593619e-01 4.080464e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 132 C_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.683519e-05 ; 0.415967 -2.683519e-05 1.907028e-02 7.711476e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 133 - C_Lyso_15 NZ_Lyso_16 1 0.000000e+00 3.608013e-06 ; 0.351916 -3.608013e-06 4.445000e-06 1.475608e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 126 134 + C_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.312872e-06 ; 0.323483 -1.312872e-06 4.445000e-06 1.475608e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 126 134 C_Lyso_15 O_Lyso_16 1 0.000000e+00 2.944940e-06 ; 0.346011 -2.944940e-06 9.999679e-01 9.031103e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 136 C_Lyso_15 N_Lyso_17 1 0.000000e+00 2.320978e-05 ; 0.410966 -2.320978e-05 9.133690e-01 9.435469e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 137 C_Lyso_15 CA_Lyso_17 1 0.000000e+00 8.642460e-05 ; 0.458550 -8.642460e-05 2.783460e-01 7.450891e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 138 + C_Lyso_15 CB_Lyso_17 1 0.000000e+00 1.159333e-05 ; 0.387868 -1.159333e-05 0.000000e+00 2.522444e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 139 + C_Lyso_15 CG1_Lyso_17 1 0.000000e+00 5.915818e-06 ; 0.366720 -5.915818e-06 0.000000e+00 1.942158e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 140 + C_Lyso_15 CG2_Lyso_17 1 0.000000e+00 3.799500e-06 ; 0.353436 -3.799500e-06 0.000000e+00 8.893578e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 141 + C_Lyso_15 CD_Lyso_17 1 0.000000e+00 3.135421e-06 ; 0.347823 -3.135421e-06 0.000000e+00 4.362063e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 142 + C_Lyso_15 C_Lyso_17 1 0.000000e+00 1.349948e-06 ; 0.324235 -1.349948e-06 0.000000e+00 2.568741e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 143 + C_Lyso_15 O_Lyso_17 1 0.000000e+00 4.624452e-07 ; 0.296543 -4.624452e-07 0.000000e+00 2.277494e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 144 + C_Lyso_15 N_Lyso_18 1 0.000000e+00 1.590464e-06 ; 0.328695 -1.590464e-06 0.000000e+00 2.059267e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 145 + C_Lyso_15 CA_Lyso_18 1 0.000000e+00 1.453022e-05 ; 0.395236 -1.453022e-05 0.000000e+00 3.023180e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 146 + C_Lyso_15 CB_Lyso_18 1 0.000000e+00 6.971347e-06 ; 0.371772 -6.971347e-06 0.000000e+00 2.783277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 147 + C_Lyso_15 CE1_Lyso_18 1 0.000000e+00 2.772755e-06 ; 0.344278 -2.772755e-06 0.000000e+00 2.234035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 151 + C_Lyso_15 CE2_Lyso_18 1 0.000000e+00 2.772755e-06 ; 0.344278 -2.772755e-06 0.000000e+00 2.234035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 152 C_Lyso_15 CB_Lyso_27 1 1.381780e-02 1.972770e-04 ; 0.492538 2.419588e-01 1.515908e-01 4.010000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 227 C_Lyso_15 CG1_Lyso_27 1 4.273111e-03 1.352989e-05 ; 0.383200 3.373913e-01 9.510412e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 228 C_Lyso_15 CD_Lyso_27 1 2.246842e-03 3.712168e-06 ; 0.343829 3.399833e-01 9.996795e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 230 - C_Lyso_15 N_Lyso_28 1 0.000000e+00 1.994738e-06 ; 0.334958 -1.994738e-06 1.745375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 233 - C_Lyso_15 CA_Lyso_28 1 0.000000e+00 8.523679e-06 ; 0.378053 -8.523679e-06 1.500850e-04 5.750000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 126 234 C_Lyso_15 C_Lyso_56 1 3.835619e-03 2.676413e-05 ; 0.437139 1.374225e-01 2.027988e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 126 438 C_Lyso_15 O_Lyso_56 1 3.719405e-03 1.107087e-05 ; 0.379273 3.123959e-01 5.879128e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 126 439 - C_Lyso_15 N_Lyso_57 1 0.000000e+00 2.935125e-06 ; 0.345915 -2.935125e-06 2.952500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 126 440 C_Lyso_15 CA_Lyso_57 1 4.671793e-03 1.604952e-05 ; 0.388445 3.399734e-01 9.994891e-01 2.499000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 441 C_Lyso_15 CB_Lyso_57 1 8.180055e-03 4.933832e-05 ; 0.426650 3.390534e-01 9.819495e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 126 442 C_Lyso_15 CG1_Lyso_57 1 3.348883e-03 9.249778e-06 ; 0.374575 3.031158e-01 4.917678e-01 2.436750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 126 443 @@ -16510,13 +17367,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_15 CB_Lyso_16 1 0.000000e+00 8.142400e-06 ; 0.376614 -8.142400e-06 1.000000e+00 9.999572e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 130 O_Lyso_15 CG_Lyso_16 1 0.000000e+00 2.576769e-06 ; 0.342181 -2.576769e-06 5.306889e-01 6.386489e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 131 O_Lyso_15 CD_Lyso_16 1 0.000000e+00 2.044013e-05 ; 0.406637 -2.044013e-05 2.732379e-02 1.512415e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 132 - O_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.136310e-06 ; 0.336878 -2.136310e-06 1.344580e-03 3.751636e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 133 + O_Lyso_15 CE_Lyso_16 1 0.000000e+00 2.114997e-06 ; 0.336596 -2.114997e-06 1.344580e-03 3.751636e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 133 + O_Lyso_15 NZ_Lyso_16 1 0.000000e+00 1.013377e-06 ; 0.316578 -1.013377e-06 0.000000e+00 8.305957e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 127 134 O_Lyso_15 C_Lyso_16 1 0.000000e+00 7.019298e-06 ; 0.371984 -7.019298e-06 9.994475e-01 9.808684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 135 O_Lyso_15 O_Lyso_16 1 0.000000e+00 5.414786e-05 ; 0.441027 -5.414786e-05 9.899729e-01 8.671334e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 136 O_Lyso_15 N_Lyso_17 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 1.290364e-01 5.965173e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 127 137 O_Lyso_15 CA_Lyso_17 1 0.000000e+00 3.847963e-06 ; 0.353809 -3.847963e-06 5.079985e-03 4.439115e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 138 - O_Lyso_15 O_Lyso_17 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 144 - O_Lyso_15 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 156 + O_Lyso_15 CB_Lyso_17 1 0.000000e+00 4.412790e-06 ; 0.357871 -4.412790e-06 0.000000e+00 2.469269e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 139 + O_Lyso_15 CG1_Lyso_17 1 0.000000e+00 4.351400e-06 ; 0.357453 -4.351400e-06 0.000000e+00 2.150351e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 140 + O_Lyso_15 CG2_Lyso_17 1 0.000000e+00 2.782133e-06 ; 0.344375 -2.782133e-06 0.000000e+00 1.104154e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 127 141 + O_Lyso_15 CD_Lyso_17 1 0.000000e+00 2.556389e-06 ; 0.341955 -2.556389e-06 0.000000e+00 7.848935e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 127 142 + O_Lyso_15 C_Lyso_17 1 0.000000e+00 4.240797e-07 ; 0.294411 -4.240797e-07 0.000000e+00 1.500237e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 143 + O_Lyso_15 O_Lyso_17 1 0.000000e+00 7.488237e-06 ; 0.373994 -7.488237e-06 0.000000e+00 5.328530e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 144 + O_Lyso_15 N_Lyso_18 1 0.000000e+00 5.251086e-07 ; 0.299700 -5.251086e-07 0.000000e+00 2.667175e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 127 145 + O_Lyso_15 CA_Lyso_18 1 0.000000e+00 4.920876e-06 ; 0.361136 -4.920876e-06 0.000000e+00 4.826012e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 127 146 + O_Lyso_15 CB_Lyso_18 1 0.000000e+00 2.384321e-06 ; 0.339975 -2.384321e-06 0.000000e+00 4.767802e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 127 147 + O_Lyso_15 CD1_Lyso_18 1 0.000000e+00 8.989595e-07 ; 0.313433 -8.989595e-07 0.000000e+00 2.547290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 149 + O_Lyso_15 CD2_Lyso_18 1 0.000000e+00 8.989595e-07 ; 0.313433 -8.989595e-07 0.000000e+00 2.547290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 150 + O_Lyso_15 CE1_Lyso_18 1 0.000000e+00 9.670792e-07 ; 0.315347 -9.670792e-07 0.000000e+00 4.366535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 151 + O_Lyso_15 CE2_Lyso_18 1 0.000000e+00 9.670792e-07 ; 0.315347 -9.670792e-07 0.000000e+00 4.366535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 152 + O_Lyso_15 CZ_Lyso_18 1 0.000000e+00 9.532229e-07 ; 0.314968 -9.532229e-07 0.000000e+00 3.913155e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 127 153 + O_Lyso_15 OH_Lyso_18 1 0.000000e+00 3.932228e-07 ; 0.292563 -3.932228e-07 0.000000e+00 2.464663e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 127 154 + O_Lyso_15 O_Lyso_18 1 0.000000e+00 3.423349e-06 ; 0.350379 -3.423349e-06 0.000000e+00 3.627370e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 127 156 O_Lyso_15 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 127 165 O_Lyso_15 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 170 O_Lyso_15 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 171 @@ -16726,18 +17598,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_15 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 127 1284 N_Lyso_16 CD_Lyso_16 1 0.000000e+00 7.716776e-06 ; 0.374932 -7.716776e-06 9.413679e-01 9.430117e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 132 N_Lyso_16 CE_Lyso_16 1 0.000000e+00 1.512627e-05 ; 0.396562 -1.512627e-05 6.531768e-02 2.726406e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 133 - N_Lyso_16 NZ_Lyso_16 1 0.000000e+00 1.060315e-06 ; 0.317775 -1.060315e-06 9.619100e-04 3.471890e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 128 134 + N_Lyso_16 NZ_Lyso_16 1 0.000000e+00 9.672085e-07 ; 0.315350 -9.672085e-07 9.619100e-04 3.471890e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 128 134 N_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.047247e-05 ; 0.406691 -2.047247e-05 9.999896e-01 9.999384e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 138 + N_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.955301e-06 ; 0.371700 -6.955301e-06 0.000000e+00 3.055294e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 139 + N_Lyso_16 CG1_Lyso_17 1 0.000000e+00 3.105108e-06 ; 0.347541 -3.105108e-06 0.000000e+00 1.637592e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 140 + N_Lyso_16 CG2_Lyso_17 1 0.000000e+00 1.798271e-06 ; 0.332076 -1.798271e-06 0.000000e+00 5.645375e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 141 + N_Lyso_16 CD_Lyso_17 1 0.000000e+00 1.339428e-06 ; 0.324024 -1.339428e-06 0.000000e+00 1.494192e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 142 + N_Lyso_16 C_Lyso_17 1 0.000000e+00 8.808357e-07 ; 0.312902 -8.808357e-07 0.000000e+00 4.538447e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 128 143 + N_Lyso_16 O_Lyso_17 1 0.000000e+00 2.281447e-07 ; 0.279587 -2.281447e-07 0.000000e+00 1.860590e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 128 144 + N_Lyso_16 N_Lyso_18 1 0.000000e+00 9.436990e-07 ; 0.314704 -9.436990e-07 0.000000e+00 2.402620e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 128 145 N_Lyso_16 CB_Lyso_27 1 8.501627e-03 8.807197e-05 ; 0.466899 2.051665e-01 7.467928e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 227 N_Lyso_16 CG1_Lyso_27 1 3.002779e-03 7.237080e-06 ; 0.366162 3.114752e-01 5.775890e-01 2.499500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 228 N_Lyso_16 CD_Lyso_27 1 2.263926e-03 3.777706e-06 ; 0.344398 3.391848e-01 9.844363e-01 2.497750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 230 - N_Lyso_16 C_Lyso_56 1 0.000000e+00 2.242734e-06 ; 0.338245 -2.242734e-06 5.952000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 128 438 N_Lyso_16 O_Lyso_56 1 2.991879e-03 7.149448e-06 ; 0.365641 3.130082e-01 5.948811e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 128 439 N_Lyso_16 CA_Lyso_57 1 8.493451e-03 5.319839e-05 ; 0.429341 3.390080e-01 9.810915e-01 2.496250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 441 N_Lyso_16 CB_Lyso_57 1 9.628975e-03 7.337521e-05 ; 0.443603 3.159008e-01 6.289322e-01 1.710000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 442 N_Lyso_16 CG1_Lyso_57 1 3.736026e-03 1.245574e-05 ; 0.386509 2.801498e-01 3.161065e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 443 N_Lyso_16 CG2_Lyso_57 1 3.736026e-03 1.245574e-05 ; 0.386509 2.801498e-01 3.161065e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 128 444 - N_Lyso_16 CB_Lyso_58 1 0.000000e+00 9.698928e-06 ; 0.382144 -9.698928e-06 2.301150e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 128 449 N_Lyso_16 CG1_Lyso_58 1 5.286045e-03 3.277848e-05 ; 0.428624 2.131145e-01 8.702041e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 128 450 CA_Lyso_16 CE_Lyso_16 1 0.000000e+00 7.811057e-05 ; 0.454701 -7.811057e-05 9.999754e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 133 CA_Lyso_16 NZ_Lyso_16 1 0.000000e+00 7.416169e-05 ; 0.452739 -7.416169e-05 1.364668e-01 6.141586e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 129 134 @@ -16750,8 +17627,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_16 N_Lyso_18 1 0.000000e+00 2.457006e-05 ; 0.412921 -2.457006e-05 6.937706e-01 4.805668e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 129 145 CA_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.141987e-04 ; 0.469323 -1.141987e-04 7.244125e-01 4.697254e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 146 CA_Lyso_16 CB_Lyso_18 1 0.000000e+00 6.150234e-05 ; 0.445733 -6.150234e-05 1.287803e-01 1.330759e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 147 - CA_Lyso_16 CD1_Lyso_18 1 0.000000e+00 8.095201e-05 ; 0.456057 -8.095201e-05 2.868415e-02 5.263290e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 149 - CA_Lyso_16 CD2_Lyso_18 1 0.000000e+00 8.095201e-05 ; 0.456057 -8.095201e-05 2.868415e-02 5.263290e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 150 + CA_Lyso_16 CG_Lyso_18 1 0.000000e+00 5.531655e-06 ; 0.364674 -5.531655e-06 0.000000e+00 1.522865e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 148 + CA_Lyso_16 CD1_Lyso_18 1 0.000000e+00 9.562184e-06 ; 0.381692 -9.562184e-06 0.000000e+00 5.392465e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 149 + CA_Lyso_16 CD2_Lyso_18 1 0.000000e+00 9.562184e-06 ; 0.381692 -9.562184e-06 0.000000e+00 5.392465e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 150 + CA_Lyso_16 CE1_Lyso_18 1 0.000000e+00 9.519059e-06 ; 0.381548 -9.519059e-06 0.000000e+00 5.454528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 151 + CA_Lyso_16 CE2_Lyso_18 1 0.000000e+00 9.519059e-06 ; 0.381548 -9.519059e-06 0.000000e+00 5.454528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 152 + CA_Lyso_16 CZ_Lyso_18 1 0.000000e+00 7.918030e-06 ; 0.375738 -7.918030e-06 0.000000e+00 3.541174e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 153 + CA_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.374194e-06 ; 0.339854 -2.374194e-06 0.000000e+00 9.821165e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 129 154 + CA_Lyso_16 C_Lyso_18 1 0.000000e+00 6.151965e-06 ; 0.367918 -6.151965e-06 0.000000e+00 2.028033e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 129 155 + CA_Lyso_16 O_Lyso_18 1 0.000000e+00 2.405740e-06 ; 0.340229 -2.405740e-06 0.000000e+00 2.748613e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 129 156 + CA_Lyso_16 N_Lyso_19 1 0.000000e+00 7.595677e-06 ; 0.374439 -7.595677e-06 0.000000e+00 1.466855e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 129 157 + CA_Lyso_16 CA_Lyso_19 1 0.000000e+00 2.159305e-05 ; 0.408501 -2.159305e-05 0.000000e+00 7.330875e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 158 + CA_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.191150e-05 ; 0.388744 -1.191150e-05 0.000000e+00 5.975108e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 159 + CA_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.234174e-05 ; 0.389895 -1.234174e-05 0.000000e+00 5.879057e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 160 + CA_Lyso_16 CD_Lyso_19 1 0.000000e+00 3.776477e-05 ; 0.427980 -3.776477e-05 0.000000e+00 4.899380e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 161 + CA_Lyso_16 CE_Lyso_19 1 0.000000e+00 3.789986e-05 ; 0.428108 -3.789986e-05 0.000000e+00 5.037400e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 162 + CA_Lyso_16 NZ_Lyso_19 1 0.000000e+00 1.491271e-05 ; 0.396092 -1.491271e-05 0.000000e+00 3.674872e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 129 163 CA_Lyso_16 CA_Lyso_27 1 3.479472e-02 9.601940e-04 ; 0.549719 3.152155e-01 6.206930e-01 2.500000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 226 CA_Lyso_16 CB_Lyso_27 1 2.472026e-02 4.691242e-04 ; 0.516463 3.256554e-01 7.587919e-01 2.500000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 227 CA_Lyso_16 CG1_Lyso_27 1 5.600702e-03 2.307483e-05 ; 0.400389 3.398494e-01 9.971061e-01 2.497250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 228 @@ -16771,19 +17662,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_16 CA_Lyso_58 1 3.513905e-02 1.167629e-03 ; 0.567004 2.643718e-01 2.333338e-01 1.772500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 448 CA_Lyso_16 CB_Lyso_58 1 2.576264e-02 8.497943e-04 ; 0.566310 1.952572e-01 6.171464e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 129 449 CA_Lyso_16 CG1_Lyso_58 1 2.319445e-02 4.524126e-04 ; 0.518830 2.972854e-01 4.395772e-01 1.418500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 129 450 - CA_Lyso_16 CG2_Lyso_58 1 0.000000e+00 2.615086e-05 ; 0.415072 -2.615086e-05 7.409775e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 129 451 CA_Lyso_16 CD_Lyso_58 1 6.381628e-03 1.272264e-04 ; 0.520724 8.002499e-02 6.720415e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 129 452 CB_Lyso_16 NZ_Lyso_16 1 0.000000e+00 2.987993e-05 ; 0.419709 -2.987993e-05 9.998304e-01 9.990422e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 130 134 CB_Lyso_16 CA_Lyso_17 1 0.000000e+00 2.752719e-05 ; 0.416850 -2.752719e-05 9.999970e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 138 CB_Lyso_16 CB_Lyso_17 1 0.000000e+00 2.808954e-05 ; 0.417553 -2.808954e-05 9.997397e-01 8.947783e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 139 CB_Lyso_16 CG1_Lyso_17 1 0.000000e+00 8.927062e-05 ; 0.459789 -8.927062e-05 1.402555e-01 2.400320e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 140 CB_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.836909e-05 ; 0.443794 -5.836909e-05 2.100595e-02 6.993598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 141 - CB_Lyso_16 CD_Lyso_17 1 0.000000e+00 9.703089e-06 ; 0.382158 -9.703089e-06 5.000775e-04 3.294767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 142 + CB_Lyso_16 CD_Lyso_17 1 0.000000e+00 7.839758e-06 ; 0.375427 -7.839758e-06 5.000775e-04 3.294767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 142 CB_Lyso_16 C_Lyso_17 1 0.000000e+00 5.911888e-06 ; 0.366700 -5.911888e-06 9.820351e-01 6.821723e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 143 CB_Lyso_16 O_Lyso_17 1 0.000000e+00 3.174482e-06 ; 0.348182 -3.174482e-06 6.906230e-01 3.041064e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 130 144 - CB_Lyso_16 N_Lyso_18 1 0.000000e+00 3.402144e-06 ; 0.350197 -3.402144e-06 8.666050e-04 9.090133e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 145 + CB_Lyso_16 N_Lyso_18 1 0.000000e+00 3.116469e-06 ; 0.347647 -3.116469e-06 8.666050e-04 9.090133e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 145 CB_Lyso_16 CA_Lyso_18 1 0.000000e+00 3.965847e-04 ; 0.520629 -3.965847e-04 1.049166e-02 1.417156e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 146 CB_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.199098e-05 ; 0.388960 -1.199098e-05 1.779622e-03 8.524979e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 147 + CB_Lyso_16 CG_Lyso_18 1 0.000000e+00 3.014159e-06 ; 0.346681 -3.014159e-06 0.000000e+00 1.683320e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 148 + CB_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.532710e-06 ; 0.364680 -5.532710e-06 0.000000e+00 4.402838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 149 + CB_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.532710e-06 ; 0.364680 -5.532710e-06 0.000000e+00 4.402838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 150 + CB_Lyso_16 CE1_Lyso_18 1 0.000000e+00 7.944357e-06 ; 0.375842 -7.944357e-06 0.000000e+00 5.391668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 151 + CB_Lyso_16 CE2_Lyso_18 1 0.000000e+00 7.944357e-06 ; 0.375842 -7.944357e-06 0.000000e+00 5.391668e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 152 + CB_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.524713e-06 ; 0.364636 -5.524713e-06 0.000000e+00 4.645944e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 153 + CB_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.054857e-06 ; 0.355357 -4.054857e-06 0.000000e+00 2.276542e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 130 154 + CB_Lyso_16 C_Lyso_18 1 0.000000e+00 3.558725e-06 ; 0.351513 -3.558725e-06 0.000000e+00 2.393874e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 155 + CB_Lyso_16 O_Lyso_18 1 0.000000e+00 3.886379e-06 ; 0.354102 -3.886379e-06 0.000000e+00 3.498035e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 130 156 + CB_Lyso_16 N_Lyso_19 1 0.000000e+00 3.946852e-06 ; 0.354558 -3.946852e-06 0.000000e+00 2.333015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 157 + CB_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.422270e-05 ; 0.394532 -1.422270e-05 0.000000e+00 1.170102e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 130 158 + CB_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.950012e-06 ; 0.375864 -7.950012e-06 0.000000e+00 7.796910e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 159 + CB_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.448810e-05 ; 0.395140 -1.448810e-05 0.000000e+00 7.589387e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 160 + CB_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.437995e-05 ; 0.394893 -1.437995e-05 0.000000e+00 6.557757e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 161 + CB_Lyso_16 CE_Lyso_19 1 0.000000e+00 9.150661e-06 ; 0.380295 -9.150661e-06 0.000000e+00 6.493852e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 162 + CB_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.558530e-06 ; 0.374286 -7.558530e-06 0.000000e+00 5.123185e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 130 163 CB_Lyso_16 CG1_Lyso_27 1 1.356340e-02 2.108993e-04 ; 0.499595 2.180731e-01 9.573277e-02 2.055000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 228 CB_Lyso_16 CD_Lyso_27 1 1.442218e-02 1.668837e-04 ; 0.475588 3.115931e-01 5.789014e-01 5.201750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 230 CB_Lyso_16 CA_Lyso_56 1 1.545380e-02 2.093116e-04 ; 0.488232 2.852445e-01 3.486662e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 130 437 @@ -16795,24 +17701,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_16 CG1_Lyso_57 1 2.707946e-03 5.721341e-06 ; 0.358214 3.204220e-01 6.860990e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 443 CB_Lyso_16 CG2_Lyso_57 1 2.707946e-03 5.721341e-06 ; 0.358214 3.204220e-01 6.860990e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 130 444 CB_Lyso_16 C_Lyso_57 1 3.225018e-03 3.201294e-05 ; 0.463588 8.122294e-02 6.877132e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 130 445 - CB_Lyso_16 N_Lyso_58 1 0.000000e+00 4.175178e-06 ; 0.356224 -4.175178e-06 5.927350e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 130 447 CG_Lyso_16 O_Lyso_16 1 0.000000e+00 7.324402e-06 ; 0.373305 -7.324402e-06 9.684912e-01 9.666077e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 136 CG_Lyso_16 N_Lyso_17 1 0.000000e+00 1.796608e-06 ; 0.332051 -1.796608e-06 9.999835e-01 9.918132e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 137 CG_Lyso_16 CA_Lyso_17 1 0.000000e+00 1.271849e-05 ; 0.390874 -1.271849e-05 9.615294e-01 8.100299e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 138 CG_Lyso_16 CB_Lyso_17 1 0.000000e+00 1.357752e-05 ; 0.393008 -1.357752e-05 6.761257e-01 2.740898e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 139 CG_Lyso_16 CG1_Lyso_17 1 0.000000e+00 9.926256e-05 ; 0.463873 -9.926256e-05 3.657978e-01 1.001802e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 140 CG_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.929466e-06 ; 0.366790 -5.929466e-06 2.764050e-02 3.529020e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 141 - CG_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.888008e-06 ; 0.379374 -8.888008e-06 1.125382e-03 2.135503e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 142 + CG_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.452860e-06 ; 0.377790 -8.452860e-06 1.125382e-03 2.135503e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 142 CG_Lyso_16 C_Lyso_17 1 0.000000e+00 6.928723e-06 ; 0.371582 -6.928723e-06 6.983207e-01 2.867557e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 143 CG_Lyso_16 O_Lyso_17 1 0.000000e+00 4.726688e-06 ; 0.359926 -4.726688e-06 6.627411e-01 2.179276e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 144 CG_Lyso_16 N_Lyso_18 1 0.000000e+00 3.364099e-05 ; 0.423876 -3.364099e-05 6.903775e-03 4.716188e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 145 CG_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.422633e-04 ; 0.477996 -1.422633e-04 4.466515e-02 1.271219e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 146 CG_Lyso_16 CB_Lyso_18 1 0.000000e+00 6.428419e-05 ; 0.447379 -6.428419e-05 2.025021e-02 7.439696e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 147 - CG_Lyso_16 CG_Lyso_18 1 0.000000e+00 4.051247e-06 ; 0.355330 -4.051247e-06 3.601325e-04 1.296352e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 148 - CG_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.560138e-06 ; 0.364830 -5.560138e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 149 - CG_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.560138e-06 ; 0.364830 -5.560138e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 150 - CG_Lyso_16 C_Lyso_55 1 0.000000e+00 7.375974e-06 ; 0.373524 -7.375974e-06 4.911225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 434 - CG_Lyso_16 N_Lyso_56 1 0.000000e+00 5.822995e-06 ; 0.366237 -5.822995e-06 3.156500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 436 + CG_Lyso_16 CG_Lyso_18 1 0.000000e+00 2.708901e-06 ; 0.343610 -2.708901e-06 3.601325e-04 1.296352e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 148 + CG_Lyso_16 CD1_Lyso_18 1 0.000000e+00 4.533938e-06 ; 0.358679 -4.533938e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 149 + CG_Lyso_16 CD2_Lyso_18 1 0.000000e+00 4.533938e-06 ; 0.358679 -4.533938e-06 4.992100e-04 3.007978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 150 + CG_Lyso_16 CE1_Lyso_18 1 0.000000e+00 6.318728e-06 ; 0.368739 -6.318728e-06 0.000000e+00 3.575890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 151 + CG_Lyso_16 CE2_Lyso_18 1 0.000000e+00 6.318728e-06 ; 0.368739 -6.318728e-06 0.000000e+00 3.575890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 152 + CG_Lyso_16 CZ_Lyso_18 1 0.000000e+00 4.686481e-06 ; 0.359670 -4.686481e-06 0.000000e+00 2.784658e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 153 + CG_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.960590e-06 ; 0.346164 -2.960590e-06 0.000000e+00 1.550324e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 131 154 + CG_Lyso_16 C_Lyso_18 1 0.000000e+00 3.059432e-06 ; 0.347112 -3.059432e-06 0.000000e+00 1.178856e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 155 + CG_Lyso_16 O_Lyso_18 1 0.000000e+00 2.475421e-06 ; 0.341039 -2.475421e-06 0.000000e+00 1.965026e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 156 + CG_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.204993e-05 ; 0.389119 -1.204993e-05 0.000000e+00 7.238497e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 131 158 + CG_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.817722e-05 ; 0.402681 -1.817722e-05 0.000000e+00 4.598205e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 159 + CG_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.857387e-05 ; 0.403406 -1.857387e-05 0.000000e+00 5.439865e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 160 + CG_Lyso_16 CD_Lyso_19 1 0.000000e+00 6.397772e-06 ; 0.369121 -6.397772e-06 0.000000e+00 5.616580e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 161 + CG_Lyso_16 CE_Lyso_19 1 0.000000e+00 8.164961e-06 ; 0.376700 -8.164961e-06 0.000000e+00 6.087295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 162 + CG_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.549285e-06 ; 0.374247 -7.549285e-06 0.000000e+00 5.074470e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 131 163 CG_Lyso_16 CA_Lyso_56 1 1.028178e-02 8.462778e-05 ; 0.449339 3.122938e-01 5.867592e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 131 437 CG_Lyso_16 C_Lyso_56 1 4.520268e-03 1.558826e-05 ; 0.388692 3.276956e-01 7.891741e-01 2.290250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 438 CG_Lyso_16 O_Lyso_56 1 1.279979e-03 1.228699e-06 ; 0.314080 3.333498e-01 8.798828e-01 2.501750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 131 439 @@ -16822,7 +17737,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_16 CG1_Lyso_57 1 2.312637e-03 4.068288e-06 ; 0.347443 3.286573e-01 8.039143e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 443 CG_Lyso_16 CG2_Lyso_57 1 2.312637e-03 4.068288e-06 ; 0.347443 3.286573e-01 8.039143e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 131 444 CG_Lyso_16 C_Lyso_57 1 4.937087e-03 5.024446e-05 ; 0.465518 1.212812e-01 1.486527e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 131 445 - CG_Lyso_16 N_Lyso_58 1 0.000000e+00 4.329654e-06 ; 0.357304 -4.329654e-06 4.502575e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 131 447 CD_Lyso_16 C_Lyso_16 1 0.000000e+00 8.633099e-06 ; 0.378455 -8.633099e-06 9.977840e-01 9.942244e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 135 CD_Lyso_16 O_Lyso_16 1 0.000000e+00 2.840327e-06 ; 0.344969 -2.840327e-06 6.683794e-02 2.655457e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 136 CD_Lyso_16 N_Lyso_17 1 0.000000e+00 9.268239e-06 ; 0.380700 -9.268239e-06 6.371809e-01 3.243669e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 137 @@ -16830,12 +17744,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_16 CB_Lyso_17 1 0.000000e+00 4.933591e-05 ; 0.437620 -4.933591e-05 1.140507e-01 5.401934e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 139 CD_Lyso_16 CG1_Lyso_17 1 0.000000e+00 9.742527e-06 ; 0.382287 -9.742527e-06 2.161865e-03 3.829984e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 140 CD_Lyso_16 CG2_Lyso_17 1 0.000000e+00 2.050832e-05 ; 0.406750 -2.050832e-05 1.381678e-02 1.273110e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 141 - CD_Lyso_16 CD_Lyso_17 1 0.000000e+00 5.709878e-06 ; 0.365639 -5.709878e-06 8.973375e-04 9.442570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 142 + CD_Lyso_16 CD_Lyso_17 1 0.000000e+00 4.876012e-06 ; 0.360860 -4.876012e-06 8.973375e-04 9.442570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 132 142 CD_Lyso_16 C_Lyso_17 1 0.000000e+00 7.125250e-06 ; 0.372449 -7.125250e-06 3.650649e-02 4.718146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 143 CD_Lyso_16 O_Lyso_17 1 0.000000e+00 2.307033e-06 ; 0.339043 -2.307033e-06 1.557369e-01 7.118015e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 144 - CD_Lyso_16 N_Lyso_18 1 0.000000e+00 2.426173e-06 ; 0.340468 -2.426173e-06 1.763700e-04 6.799887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 145 + CD_Lyso_16 N_Lyso_18 1 0.000000e+00 1.245989e-06 ; 0.322077 -1.245989e-06 1.763700e-04 6.799887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 132 145 CD_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.449745e-05 ; 0.395161 -1.449745e-05 4.431810e-03 4.362565e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 146 CD_Lyso_16 CB_Lyso_18 1 0.000000e+00 1.057758e-05 ; 0.384916 -1.057758e-05 2.962972e-03 4.585399e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 147 + CD_Lyso_16 CG_Lyso_18 1 0.000000e+00 2.405663e-06 ; 0.340228 -2.405663e-06 0.000000e+00 9.222600e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 148 + CD_Lyso_16 CD1_Lyso_18 1 0.000000e+00 4.832022e-06 ; 0.360588 -4.832022e-06 0.000000e+00 2.319897e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 149 + CD_Lyso_16 CD2_Lyso_18 1 0.000000e+00 4.832022e-06 ; 0.360588 -4.832022e-06 0.000000e+00 2.319897e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 150 + CD_Lyso_16 CE1_Lyso_18 1 0.000000e+00 6.954814e-06 ; 0.371698 -6.954814e-06 0.000000e+00 3.279702e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 151 + CD_Lyso_16 CE2_Lyso_18 1 0.000000e+00 6.954814e-06 ; 0.371698 -6.954814e-06 0.000000e+00 3.279702e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 152 + CD_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.238568e-06 ; 0.363023 -5.238568e-06 0.000000e+00 2.948134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 153 + CD_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.769772e-06 ; 0.360198 -4.769772e-06 0.000000e+00 2.356036e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 132 154 + CD_Lyso_16 C_Lyso_18 1 0.000000e+00 2.304228e-06 ; 0.339008 -2.304228e-06 0.000000e+00 6.446157e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 155 + CD_Lyso_16 O_Lyso_18 1 0.000000e+00 2.993287e-06 ; 0.346481 -2.993287e-06 0.000000e+00 1.489958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 156 + CD_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.321782e-05 ; 0.392130 -1.321782e-05 0.000000e+00 8.621947e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 158 + CD_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.845245e-05 ; 0.403185 -1.845245e-05 0.000000e+00 5.167047e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 159 + CD_Lyso_16 CG_Lyso_19 1 0.000000e+00 9.123709e-06 ; 0.380202 -9.123709e-06 0.000000e+00 6.658950e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 160 + CD_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.002090e-05 ; 0.383185 -1.002090e-05 0.000000e+00 8.166642e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 161 + CD_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.133796e-05 ; 0.387149 -1.133796e-05 0.000000e+00 9.811275e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 162 + CD_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.862507e-06 ; 0.375517 -7.862507e-06 0.000000e+00 8.261495e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 132 163 + CD_Lyso_16 CA_Lyso_20 1 0.000000e+00 3.381166e-05 ; 0.424055 -3.381166e-05 0.000000e+00 2.173090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 132 167 + CD_Lyso_16 CB_Lyso_20 1 0.000000e+00 1.672449e-05 ; 0.399895 -1.672449e-05 0.000000e+00 2.484447e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 168 + CD_Lyso_16 CG_Lyso_20 1 0.000000e+00 7.228541e-06 ; 0.372896 -7.228541e-06 0.000000e+00 3.630212e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 169 + CD_Lyso_16 OD1_Lyso_20 1 0.000000e+00 1.821552e-06 ; 0.332432 -1.821552e-06 0.000000e+00 3.085477e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 132 170 + CD_Lyso_16 OD2_Lyso_20 1 0.000000e+00 1.821552e-06 ; 0.332432 -1.821552e-06 0.000000e+00 3.085477e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 132 171 CD_Lyso_16 CA_Lyso_56 1 1.161397e-02 1.577433e-04 ; 0.488459 2.137719e-01 8.812820e-02 4.995250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 132 437 CD_Lyso_16 C_Lyso_56 1 8.543710e-03 7.190010e-05 ; 0.451004 2.538069e-01 1.904088e-01 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 132 438 CD_Lyso_16 O_Lyso_56 1 4.098649e-03 1.525027e-05 ; 0.393646 2.753873e-01 2.884252e-01 2.500750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 132 439 @@ -16851,22 +17785,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.022028e-05 ; 0.444951 -6.022028e-05 6.887842e-02 2.317421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 139 CE_Lyso_16 CG1_Lyso_17 1 0.000000e+00 1.126235e-05 ; 0.386933 -1.126235e-05 2.315270e-03 2.353273e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 140 CE_Lyso_16 CG2_Lyso_17 1 0.000000e+00 9.696525e-06 ; 0.382136 -9.696525e-06 1.231935e-02 8.935422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 141 - CE_Lyso_16 CD_Lyso_17 1 0.000000e+00 8.600478e-06 ; 0.378335 -8.600478e-06 4.993150e-04 8.466707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 142 + CE_Lyso_16 CD_Lyso_17 1 0.000000e+00 6.734460e-06 ; 0.370702 -6.734460e-06 4.993150e-04 8.466707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 142 CE_Lyso_16 C_Lyso_17 1 0.000000e+00 6.624203e-06 ; 0.370193 -6.624203e-06 1.798957e-02 2.502913e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 143 CE_Lyso_16 O_Lyso_17 1 0.000000e+00 2.128375e-06 ; 0.336773 -2.128375e-06 9.578458e-02 5.282416e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 144 - CE_Lyso_16 N_Lyso_18 1 0.000000e+00 4.817453e-06 ; 0.360497 -4.817453e-06 4.991875e-04 3.806000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 145 + CE_Lyso_16 N_Lyso_18 1 0.000000e+00 4.221845e-06 ; 0.356554 -4.221845e-06 4.991875e-04 3.806000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 145 CE_Lyso_16 CA_Lyso_18 1 0.000000e+00 6.415970e-05 ; 0.447306 -6.415970e-05 8.902352e-03 4.312859e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 146 CE_Lyso_16 CB_Lyso_18 1 0.000000e+00 3.158772e-05 ; 0.421658 -3.158772e-05 6.466155e-03 4.341722e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 147 - CE_Lyso_16 CG_Lyso_18 1 0.000000e+00 4.611513e-06 ; 0.359187 -4.611513e-06 3.212125e-04 1.385881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 148 - CE_Lyso_16 CG_Lyso_39 1 0.000000e+00 3.998871e-05 ; 0.430026 -3.998871e-05 2.682200e-04 5.012000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 313 - CE_Lyso_16 CD1_Lyso_39 1 0.000000e+00 1.296239e-05 ; 0.391493 -1.296239e-05 6.350600e-04 9.161500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 314 - CE_Lyso_16 CD2_Lyso_39 1 0.000000e+00 1.296239e-05 ; 0.391493 -1.296239e-05 6.350600e-04 9.161500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 315 - CE_Lyso_16 NZ_Lyso_43 1 0.000000e+00 7.453922e-06 ; 0.373851 -7.453922e-06 4.515100e-04 3.271500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 133 342 - CE_Lyso_16 CA_Lyso_55 1 0.000000e+00 3.501310e-05 ; 0.425291 -3.501310e-05 7.462375e-04 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 429 - CE_Lyso_16 CB_Lyso_55 1 0.000000e+00 3.455245e-05 ; 0.424822 -3.455245e-05 4.375000e-07 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 430 + CE_Lyso_16 CG_Lyso_18 1 0.000000e+00 3.158443e-06 ; 0.348035 -3.158443e-06 3.212125e-04 1.385881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 148 + CE_Lyso_16 CD1_Lyso_18 1 0.000000e+00 5.534179e-06 ; 0.364688 -5.534179e-06 0.000000e+00 2.477866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 149 + CE_Lyso_16 CD2_Lyso_18 1 0.000000e+00 5.534179e-06 ; 0.364688 -5.534179e-06 0.000000e+00 2.477866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 150 + CE_Lyso_16 CE1_Lyso_18 1 0.000000e+00 7.371204e-06 ; 0.373504 -7.371204e-06 0.000000e+00 2.983892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 151 + CE_Lyso_16 CE2_Lyso_18 1 0.000000e+00 7.371204e-06 ; 0.373504 -7.371204e-06 0.000000e+00 2.983892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 152 + CE_Lyso_16 CZ_Lyso_18 1 0.000000e+00 5.190833e-06 ; 0.362746 -5.190833e-06 0.000000e+00 2.757867e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 153 + CE_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.255400e-06 ; 0.356789 -4.255400e-06 0.000000e+00 2.339900e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 133 154 + CE_Lyso_16 C_Lyso_18 1 0.000000e+00 3.490921e-06 ; 0.350950 -3.490921e-06 0.000000e+00 6.426000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 155 + CE_Lyso_16 O_Lyso_18 1 0.000000e+00 3.163479e-06 ; 0.348081 -3.163479e-06 0.000000e+00 1.261142e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 156 + CE_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.752113e-05 ; 0.401449 -1.752113e-05 0.000000e+00 8.055475e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 158 + CE_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.852889e-05 ; 0.403324 -1.852889e-05 0.000000e+00 5.337150e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 159 + CE_Lyso_16 CG_Lyso_19 1 0.000000e+00 8.407559e-06 ; 0.377621 -8.407559e-06 0.000000e+00 8.304962e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 160 + CE_Lyso_16 CD_Lyso_19 1 0.000000e+00 1.123540e-05 ; 0.386856 -1.123540e-05 0.000000e+00 1.060876e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 161 + CE_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.177545e-05 ; 0.388372 -1.177545e-05 0.000000e+00 1.324050e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 162 + CE_Lyso_16 NZ_Lyso_19 1 0.000000e+00 7.915194e-06 ; 0.375726 -7.915194e-06 0.000000e+00 1.064197e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 133 163 + CE_Lyso_16 CA_Lyso_20 1 0.000000e+00 3.458349e-05 ; 0.424853 -3.458349e-05 0.000000e+00 2.546897e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 133 167 + CE_Lyso_16 CB_Lyso_20 1 0.000000e+00 1.765472e-05 ; 0.401703 -1.765472e-05 0.000000e+00 3.684920e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 168 + CE_Lyso_16 CG_Lyso_20 1 0.000000e+00 7.516148e-06 ; 0.374110 -7.516148e-06 0.000000e+00 4.885962e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 169 + CE_Lyso_16 OD1_Lyso_20 1 0.000000e+00 1.872422e-06 ; 0.333196 -1.872422e-06 0.000000e+00 3.783622e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 133 170 + CE_Lyso_16 OD2_Lyso_20 1 0.000000e+00 1.872422e-06 ; 0.333196 -1.872422e-06 0.000000e+00 3.783622e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 133 171 + CE_Lyso_16 CG2_Lyso_21 1 0.000000e+00 1.176004e-05 ; 0.388330 -1.176004e-05 0.000000e+00 1.651515e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 178 CE_Lyso_16 C_Lyso_55 1 2.570833e-03 2.198063e-05 ; 0.452197 7.517055e-02 6.121075e-03 1.507250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 434 CE_Lyso_16 O_Lyso_55 1 1.916816e-03 5.252546e-06 ; 0.374080 1.748763e-01 4.169329e-02 2.497500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 435 - CE_Lyso_16 N_Lyso_56 1 0.000000e+00 4.448888e-06 ; 0.358114 -4.448888e-06 3.641675e-04 1.365000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 133 436 CE_Lyso_16 CA_Lyso_56 1 8.277750e-03 7.801978e-05 ; 0.459602 2.195633e-01 9.851769e-02 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 133 437 CE_Lyso_16 C_Lyso_56 1 3.910914e-03 1.883217e-05 ; 0.410932 2.030468e-01 7.169450e-02 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 133 438 CE_Lyso_16 O_Lyso_56 1 1.610490e-03 3.894592e-06 ; 0.366368 1.664922e-01 3.548134e-02 2.499500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 133 439 @@ -16876,22 +17823,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_16 CG1_Lyso_57 1 1.956772e-03 3.049968e-06 ; 0.340507 3.138523e-01 6.046227e-01 2.498750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 443 CE_Lyso_16 CG2_Lyso_57 1 1.956772e-03 3.049968e-06 ; 0.340507 3.138523e-01 6.046227e-01 2.498750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 133 444 NZ_Lyso_16 C_Lyso_16 1 0.000000e+00 1.709701e-06 ; 0.330682 -1.709701e-06 1.492775e-03 3.206380e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 135 - NZ_Lyso_16 N_Lyso_17 1 0.000000e+00 9.326572e-07 ; 0.314396 -9.326572e-07 1.050377e-03 1.266169e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 137 + NZ_Lyso_16 O_Lyso_16 1 0.000000e+00 9.437890e-07 ; 0.314707 -9.437890e-07 0.000000e+00 1.469455e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 136 + NZ_Lyso_16 N_Lyso_17 1 0.000000e+00 8.598231e-07 ; 0.312273 -8.598231e-07 1.050377e-03 1.266169e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 137 NZ_Lyso_16 CA_Lyso_17 1 0.000000e+00 5.488915e-06 ; 0.364438 -5.488915e-06 4.551085e-03 2.693025e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 138 NZ_Lyso_16 CB_Lyso_17 1 0.000000e+00 6.829232e-06 ; 0.371134 -6.829232e-06 2.873585e-03 1.062803e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 139 + NZ_Lyso_16 CG1_Lyso_17 1 0.000000e+00 8.874958e-06 ; 0.379327 -8.874958e-06 0.000000e+00 1.112546e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 140 NZ_Lyso_16 CG2_Lyso_17 1 0.000000e+00 5.563302e-06 ; 0.364847 -5.563302e-06 1.498395e-03 4.791860e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 141 + NZ_Lyso_16 CD_Lyso_17 1 0.000000e+00 5.663520e-06 ; 0.365390 -5.663520e-06 0.000000e+00 5.294035e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 142 NZ_Lyso_16 C_Lyso_17 1 0.000000e+00 1.256531e-06 ; 0.322303 -1.256531e-06 2.766382e-03 1.834844e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 143 NZ_Lyso_16 O_Lyso_17 1 0.000000e+00 4.789073e-07 ; 0.297409 -4.789073e-07 2.458272e-02 3.316224e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 144 + NZ_Lyso_16 N_Lyso_18 1 0.000000e+00 1.677854e-06 ; 0.330164 -1.677854e-06 0.000000e+00 3.018742e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 134 145 NZ_Lyso_16 CA_Lyso_18 1 0.000000e+00 8.432352e-06 ; 0.377713 -8.432352e-06 3.294217e-03 2.551575e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 146 - NZ_Lyso_16 CB_Lyso_18 1 0.000000e+00 9.755679e-06 ; 0.382330 -9.755679e-06 1.073495e-03 2.465203e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 147 - NZ_Lyso_16 CG_Lyso_39 1 0.000000e+00 1.515733e-05 ; 0.396630 -1.515733e-05 4.997325e-04 1.893500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 313 - NZ_Lyso_16 CD1_Lyso_39 1 0.000000e+00 5.122112e-06 ; 0.362344 -5.122112e-06 8.300825e-04 2.497500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 314 - NZ_Lyso_16 CD2_Lyso_39 1 0.000000e+00 5.122112e-06 ; 0.362344 -5.122112e-06 8.300825e-04 2.497500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 315 - NZ_Lyso_16 CE_Lyso_43 1 0.000000e+00 9.887041e-06 ; 0.382756 -9.887041e-06 3.653250e-05 5.798000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 341 - NZ_Lyso_16 C_Lyso_55 1 0.000000e+00 2.795634e-06 ; 0.344514 -2.795634e-06 8.744400e-04 2.426750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 434 + NZ_Lyso_16 CB_Lyso_18 1 0.000000e+00 9.470855e-06 ; 0.381387 -9.470855e-06 1.073495e-03 2.465203e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 147 + NZ_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.517191e-06 ; 0.327406 -1.517191e-06 0.000000e+00 1.080312e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 148 + NZ_Lyso_16 CD1_Lyso_18 1 0.000000e+00 2.679320e-06 ; 0.343296 -2.679320e-06 0.000000e+00 1.560539e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 149 + NZ_Lyso_16 CD2_Lyso_18 1 0.000000e+00 2.679320e-06 ; 0.343296 -2.679320e-06 0.000000e+00 1.560539e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 150 + NZ_Lyso_16 CE1_Lyso_18 1 0.000000e+00 3.245340e-06 ; 0.348823 -3.245340e-06 0.000000e+00 1.782921e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 151 + NZ_Lyso_16 CE2_Lyso_18 1 0.000000e+00 3.245340e-06 ; 0.348823 -3.245340e-06 0.000000e+00 1.782921e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 152 + NZ_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.967420e-06 ; 0.334573 -1.967420e-06 0.000000e+00 1.422155e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 153 + NZ_Lyso_16 OH_Lyso_18 1 0.000000e+00 4.425009e-06 ; 0.357953 -4.425009e-06 0.000000e+00 1.391956e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 134 154 + NZ_Lyso_16 C_Lyso_18 1 0.000000e+00 2.855077e-06 ; 0.345118 -2.855077e-06 0.000000e+00 2.757758e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 155 + NZ_Lyso_16 O_Lyso_18 1 0.000000e+00 9.934719e-07 ; 0.316055 -9.934719e-07 0.000000e+00 5.400207e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 156 + NZ_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.554198e-05 ; 0.397459 -1.554198e-05 0.000000e+00 5.038470e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 158 + NZ_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.286237e-06 ; 0.373143 -7.286237e-06 0.000000e+00 3.866647e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 159 + NZ_Lyso_16 CG_Lyso_19 1 0.000000e+00 5.271642e-06 ; 0.363214 -5.271642e-06 0.000000e+00 6.641300e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 160 + NZ_Lyso_16 CD_Lyso_19 1 0.000000e+00 8.564777e-06 ; 0.378204 -8.564777e-06 0.000000e+00 7.820955e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 161 + NZ_Lyso_16 CE_Lyso_19 1 0.000000e+00 8.686787e-06 ; 0.378650 -8.686787e-06 0.000000e+00 9.962037e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 162 + NZ_Lyso_16 NZ_Lyso_19 1 0.000000e+00 3.534945e-06 ; 0.351317 -3.534945e-06 0.000000e+00 8.672317e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 134 163 + NZ_Lyso_16 CA_Lyso_20 1 0.000000e+00 1.382998e-05 ; 0.393612 -1.382998e-05 0.000000e+00 2.135127e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 167 + NZ_Lyso_16 CB_Lyso_20 1 0.000000e+00 7.095366e-06 ; 0.372318 -7.095366e-06 0.000000e+00 3.174470e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 168 + NZ_Lyso_16 CG_Lyso_20 1 0.000000e+00 3.034271e-06 ; 0.346874 -3.034271e-06 0.000000e+00 4.330965e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 134 169 + NZ_Lyso_16 OD1_Lyso_20 1 0.000000e+00 7.564672e-07 ; 0.308958 -7.564672e-07 0.000000e+00 3.385997e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 134 170 + NZ_Lyso_16 OD2_Lyso_20 1 0.000000e+00 7.564672e-07 ; 0.308958 -7.564672e-07 0.000000e+00 3.385997e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 134 171 NZ_Lyso_16 O_Lyso_55 1 6.882090e-04 1.391200e-06 ; 0.355586 8.511206e-02 7.411542e-03 2.496750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 435 NZ_Lyso_16 CA_Lyso_56 1 2.588925e-03 2.094887e-05 ; 0.448064 7.998679e-02 6.715477e-03 2.501500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 134 437 - NZ_Lyso_16 O_Lyso_56 1 0.000000e+00 9.027308e-07 ; 0.313543 -9.027308e-07 7.884600e-04 2.188750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 134 439 NZ_Lyso_16 CA_Lyso_57 1 4.124194e-03 4.843045e-05 ; 0.476756 8.780106e-02 7.805137e-03 2.500000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 441 NZ_Lyso_16 CB_Lyso_57 1 5.266458e-03 2.960897e-05 ; 0.421681 2.341823e-01 1.305221e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 134 442 NZ_Lyso_16 CG1_Lyso_57 1 3.001691e-03 8.460731e-06 ; 0.375843 2.662344e-01 2.418482e-01 2.498000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 134 443 @@ -16903,12 +17868,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_16 N_Lyso_18 1 0.000000e+00 3.562035e-06 ; 0.351540 -3.562035e-06 9.999936e-01 9.840277e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 135 145 C_Lyso_16 CA_Lyso_18 1 0.000000e+00 1.145250e-05 ; 0.387473 -1.145250e-05 1.000000e+00 8.863817e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 146 C_Lyso_16 CB_Lyso_18 1 0.000000e+00 8.482146e-06 ; 0.377899 -8.482146e-06 9.336211e-01 2.497842e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 147 - C_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.598490e-06 ; 0.328833 -1.598490e-06 1.144650e-03 4.118056e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 148 + C_Lyso_16 CG_Lyso_18 1 0.000000e+00 1.507074e-06 ; 0.327224 -1.507074e-06 1.144650e-03 4.118056e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 148 C_Lyso_16 CD1_Lyso_18 1 2.307333e-03 1.235156e-05 ; 0.418249 1.077553e-01 6.890470e-01 8.664440e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 149 C_Lyso_16 CD2_Lyso_18 1 2.307333e-03 1.235156e-05 ; 0.418249 1.077553e-01 6.890470e-01 8.664440e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 150 - C_Lyso_16 CE1_Lyso_18 1 0.000000e+00 2.633386e-06 ; 0.342802 -2.633386e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 151 - C_Lyso_16 CE2_Lyso_18 1 0.000000e+00 2.633386e-06 ; 0.342802 -2.633386e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 152 - C_Lyso_16 C_Lyso_26 1 0.000000e+00 3.995719e-06 ; 0.354922 -3.995719e-06 4.275000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 223 + C_Lyso_16 CE1_Lyso_18 1 0.000000e+00 1.809423e-06 ; 0.332247 -1.809423e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 151 + C_Lyso_16 CE2_Lyso_18 1 0.000000e+00 1.809423e-06 ; 0.332247 -1.809423e-06 1.810000e-04 5.482505e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 152 + C_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.333647e-06 ; 0.323907 -1.333647e-06 0.000000e+00 2.246026e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 153 + C_Lyso_16 OH_Lyso_18 1 0.000000e+00 1.193896e-06 ; 0.320933 -1.193896e-06 0.000000e+00 1.940225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 135 154 + C_Lyso_16 C_Lyso_18 1 0.000000e+00 1.420488e-06 ; 0.325614 -1.420488e-06 0.000000e+00 3.193758e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 135 155 + C_Lyso_16 O_Lyso_18 1 0.000000e+00 4.908611e-07 ; 0.298021 -4.908611e-07 0.000000e+00 2.745145e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 135 156 + C_Lyso_16 N_Lyso_19 1 0.000000e+00 1.628881e-06 ; 0.329350 -1.628881e-06 0.000000e+00 2.432710e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 135 157 + C_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.512024e-05 ; 0.396549 -1.512024e-05 0.000000e+00 4.063607e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 158 + C_Lyso_16 CB_Lyso_19 1 0.000000e+00 7.200835e-06 ; 0.372777 -7.200835e-06 0.000000e+00 3.527792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 159 + C_Lyso_16 CG_Lyso_19 1 0.000000e+00 7.319721e-06 ; 0.373286 -7.319721e-06 0.000000e+00 3.988730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 160 + C_Lyso_16 CD_Lyso_19 1 0.000000e+00 6.593069e-06 ; 0.370047 -6.593069e-06 0.000000e+00 1.883057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 161 + C_Lyso_16 CE_Lyso_19 1 0.000000e+00 6.874184e-06 ; 0.371337 -6.874184e-06 0.000000e+00 2.517502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 135 162 + C_Lyso_16 NZ_Lyso_19 1 0.000000e+00 2.738907e-06 ; 0.343926 -2.738907e-06 0.000000e+00 2.058127e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 135 163 C_Lyso_16 O_Lyso_26 1 2.369892e-03 8.648997e-06 ; 0.392379 1.623421e-01 3.275805e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 135 224 C_Lyso_16 CA_Lyso_27 1 1.324473e-02 1.333379e-04 ; 0.464678 3.289066e-01 8.077797e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 226 C_Lyso_16 CB_Lyso_27 1 9.194022e-03 6.487033e-05 ; 0.437949 3.257655e-01 7.604003e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 135 227 @@ -16925,6 +17900,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 CB_Lyso_17 1 0.000000e+00 3.170863e-05 ; 0.421792 -3.170863e-05 1.000000e+00 9.999949e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 139 O_Lyso_16 CG1_Lyso_17 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.015369e-01 4.972616e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 140 O_Lyso_16 CG2_Lyso_17 1 0.000000e+00 4.407634e-06 ; 0.357836 -4.407634e-06 1.908830e-03 2.504885e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 141 + O_Lyso_16 CD_Lyso_17 1 0.000000e+00 3.011101e-06 ; 0.346652 -3.011101e-06 0.000000e+00 1.254186e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 142 O_Lyso_16 C_Lyso_17 1 0.000000e+00 3.365897e-07 ; 0.288796 -3.365897e-07 1.000000e+00 9.953495e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 143 O_Lyso_16 O_Lyso_17 1 0.000000e+00 1.554397e-06 ; 0.328068 -1.554397e-06 1.000000e+00 9.555318e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 144 O_Lyso_16 N_Lyso_18 1 0.000000e+00 6.737598e-07 ; 0.305991 -6.737598e-07 9.999908e-01 8.066637e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 145 @@ -16933,12 +17909,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 CG_Lyso_18 1 1.091362e-03 3.264007e-06 ; 0.379575 9.122764e-02 6.897312e-01 1.192046e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 148 O_Lyso_16 CD1_Lyso_18 1 4.348363e-04 4.699216e-07 ; 0.320344 1.005926e-01 9.917762e-01 1.431410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 149 O_Lyso_16 CD2_Lyso_18 1 4.348363e-04 4.699216e-07 ; 0.320344 1.005926e-01 9.917762e-01 1.431410e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 150 - O_Lyso_16 CE1_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.780032e-01 1.134542e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 151 - O_Lyso_16 CE2_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.780032e-01 1.134542e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 152 - O_Lyso_16 O_Lyso_18 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 156 - O_Lyso_16 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 165 - O_Lyso_16 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 170 - O_Lyso_16 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 171 + O_Lyso_16 CE1_Lyso_18 1 0.000000e+00 2.219759e-06 ; 0.337955 -2.219759e-06 0.000000e+00 1.115249e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 151 + O_Lyso_16 CE2_Lyso_18 1 0.000000e+00 2.219759e-06 ; 0.337955 -2.219759e-06 0.000000e+00 1.115249e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 152 + O_Lyso_16 CZ_Lyso_18 1 0.000000e+00 1.014871e-06 ; 0.316617 -1.014871e-06 0.000000e+00 7.464185e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 153 + O_Lyso_16 OH_Lyso_18 1 0.000000e+00 2.552359e-07 ; 0.282214 -2.552359e-07 0.000000e+00 1.143283e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 136 154 + O_Lyso_16 C_Lyso_18 1 0.000000e+00 4.605440e-07 ; 0.296442 -4.605440e-07 0.000000e+00 2.303088e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 155 + O_Lyso_16 O_Lyso_18 1 0.000000e+00 6.955343e-06 ; 0.371701 -6.955343e-06 0.000000e+00 9.921211e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 156 + O_Lyso_16 N_Lyso_19 1 0.000000e+00 5.757463e-07 ; 0.302009 -5.757463e-07 0.000000e+00 5.319137e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 157 + O_Lyso_16 CA_Lyso_19 1 0.000000e+00 1.831371e-06 ; 0.332581 -1.831371e-06 0.000000e+00 8.056235e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 158 + O_Lyso_16 CB_Lyso_19 1 0.000000e+00 1.244419e-06 ; 0.322043 -1.244419e-06 0.000000e+00 6.233895e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 159 + O_Lyso_16 CG_Lyso_19 1 0.000000e+00 1.439947e-06 ; 0.325983 -1.439947e-06 0.000000e+00 8.372882e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 160 + O_Lyso_16 CD_Lyso_19 1 0.000000e+00 2.412891e-06 ; 0.340313 -2.412891e-06 0.000000e+00 5.231090e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 161 + O_Lyso_16 CE_Lyso_19 1 0.000000e+00 1.878477e-06 ; 0.333286 -1.878477e-06 0.000000e+00 5.733185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 162 + O_Lyso_16 NZ_Lyso_19 1 0.000000e+00 9.695594e-07 ; 0.315414 -9.695594e-07 0.000000e+00 4.468983e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 136 163 + O_Lyso_16 O_Lyso_19 1 0.000000e+00 4.464790e-06 ; 0.358220 -4.464790e-06 0.000000e+00 5.589632e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 165 + O_Lyso_16 OD1_Lyso_20 1 0.000000e+00 2.496940e-06 ; 0.341285 -2.496940e-06 0.000000e+00 1.732775e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 136 170 + O_Lyso_16 OD2_Lyso_20 1 0.000000e+00 2.496940e-06 ; 0.341285 -2.496940e-06 0.000000e+00 1.732775e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 136 171 O_Lyso_16 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 173 O_Lyso_16 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 180 O_Lyso_16 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 136 186 @@ -16948,14 +17934,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_16 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 205 O_Lyso_16 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 217 O_Lyso_16 O_Lyso_26 1 3.926655e-03 1.140808e-05 ; 0.377745 3.378882e-01 9.601776e-01 2.501500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 136 224 - O_Lyso_16 N_Lyso_27 1 0.000000e+00 6.045876e-07 ; 0.303241 -6.045876e-07 2.634325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 225 O_Lyso_16 CA_Lyso_27 1 5.063427e-03 2.001560e-05 ; 0.397637 3.202290e-01 6.835558e-01 2.497750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 226 O_Lyso_16 CB_Lyso_27 1 5.104840e-03 2.166038e-05 ; 0.402359 3.007725e-01 4.700855e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 136 227 O_Lyso_16 CG1_Lyso_27 1 1.691917e-03 2.291883e-06 ; 0.332636 3.122522e-01 5.862897e-01 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 136 228 O_Lyso_16 CD_Lyso_27 1 1.212143e-03 1.091022e-06 ; 0.310728 3.366778e-01 9.380731e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 136 230 - O_Lyso_16 C_Lyso_27 1 0.000000e+00 8.763235e-07 ; 0.312768 -8.763235e-07 9.748950e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 136 231 O_Lyso_16 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 232 - O_Lyso_16 N_Lyso_28 1 0.000000e+00 5.556952e-07 ; 0.301118 -5.556952e-07 5.130100e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 136 233 O_Lyso_16 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 236 O_Lyso_16 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 244 O_Lyso_16 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 136 248 @@ -17136,8 +18119,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_17 CD_Lyso_17 1 0.000000e+00 3.644504e-05 ; 0.426714 -3.644504e-05 9.816034e-01 9.432337e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 142 N_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.302351e-05 ; 0.391646 -1.302351e-05 1.000000e+00 9.999520e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 146 N_Lyso_17 CB_Lyso_18 1 0.000000e+00 1.691284e-05 ; 0.400268 -1.691284e-05 8.577626e-02 1.927043e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 137 147 + N_Lyso_17 CG_Lyso_18 1 0.000000e+00 4.709777e-07 ; 0.296996 -4.709777e-07 0.000000e+00 7.688330e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 148 N_Lyso_17 CD1_Lyso_18 1 0.000000e+00 6.429460e-07 ; 0.304800 -6.429460e-07 3.423640e-03 2.291912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 149 N_Lyso_17 CD2_Lyso_18 1 0.000000e+00 6.429460e-07 ; 0.304800 -6.429460e-07 3.423640e-03 2.291912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 150 + N_Lyso_17 CE1_Lyso_18 1 0.000000e+00 1.714324e-06 ; 0.330756 -1.714324e-06 0.000000e+00 3.524252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 151 + N_Lyso_17 CE2_Lyso_18 1 0.000000e+00 1.714324e-06 ; 0.330756 -1.714324e-06 0.000000e+00 3.524252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 152 + N_Lyso_17 C_Lyso_18 1 0.000000e+00 7.520567e-07 ; 0.308807 -7.520567e-07 0.000000e+00 2.652248e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 155 + N_Lyso_17 O_Lyso_18 1 0.000000e+00 1.916655e-07 ; 0.275557 -1.916655e-07 0.000000e+00 1.126242e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 156 N_Lyso_17 O_Lyso_26 1 2.489368e-03 6.867714e-06 ; 0.374502 2.255828e-01 1.106162e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 224 N_Lyso_17 CA_Lyso_27 1 1.172075e-02 1.158057e-04 ; 0.463229 2.965656e-01 4.335306e-01 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 226 N_Lyso_17 CB_Lyso_27 1 7.873030e-03 4.808275e-05 ; 0.427538 3.222809e-01 7.110858e-01 2.498000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 227 @@ -17147,28 +18135,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_17 C_Lyso_56 1 3.705858e-03 1.021125e-05 ; 0.374425 3.362319e-01 9.300574e-01 2.496250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 137 438 N_Lyso_17 O_Lyso_56 1 4.775277e-04 1.677205e-07 ; 0.265622 3.398999e-01 9.980748e-01 2.500500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 137 439 N_Lyso_17 CA_Lyso_57 1 1.093834e-02 1.176533e-04 ; 0.469831 2.542371e-01 1.919913e-01 8.142500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 441 - N_Lyso_17 CB_Lyso_57 1 0.000000e+00 8.553657e-06 ; 0.378163 -8.553657e-06 6.187775e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 137 442 - N_Lyso_17 CG1_Lyso_57 1 0.000000e+00 2.790276e-06 ; 0.344459 -2.790276e-06 1.287005e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 443 - N_Lyso_17 CG2_Lyso_57 1 0.000000e+00 2.790276e-06 ; 0.344459 -2.790276e-06 1.287005e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 137 444 CA_Lyso_17 CB_Lyso_18 1 0.000000e+00 2.725711e-05 ; 0.416508 -2.725711e-05 1.000000e+00 9.999980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 147 CA_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.975814e-05 ; 0.405489 -1.975814e-05 9.987541e-01 5.917309e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 148 CA_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.239070e-05 ; 0.390024 -1.239070e-05 1.000000e+00 3.515614e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 149 CA_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.239070e-05 ; 0.390024 -1.239070e-05 1.000000e+00 3.515614e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 150 - CA_Lyso_17 CE1_Lyso_18 1 0.000000e+00 2.431610e-05 ; 0.412564 -2.431610e-05 1.572599e-01 1.145520e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 151 - CA_Lyso_17 CE2_Lyso_18 1 0.000000e+00 2.431610e-05 ; 0.412564 -2.431610e-05 1.572599e-01 1.145520e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 152 + CA_Lyso_17 CE1_Lyso_18 1 0.000000e+00 9.798741e-06 ; 0.382470 -9.798741e-06 0.000000e+00 1.103617e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 151 + CA_Lyso_17 CE2_Lyso_18 1 0.000000e+00 9.798741e-06 ; 0.382470 -9.798741e-06 0.000000e+00 1.103617e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 152 + CA_Lyso_17 CZ_Lyso_18 1 0.000000e+00 5.998496e-06 ; 0.367144 -5.998496e-06 0.000000e+00 1.903272e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 153 CA_Lyso_17 C_Lyso_18 1 0.000000e+00 1.891798e-05 ; 0.404023 -1.891798e-05 9.999933e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 155 CA_Lyso_17 O_Lyso_18 1 0.000000e+00 5.430277e-06 ; 0.364112 -5.430277e-06 9.968936e-01 7.028893e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 156 - CA_Lyso_17 N_Lyso_19 1 0.000000e+00 1.131953e-05 ; 0.387096 -1.131953e-05 6.281250e-05 4.259675e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 157 - CA_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.329988e-04 ; 0.475321 -1.329988e-04 1.167500e-06 4.038908e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 158 + CA_Lyso_17 N_Lyso_19 1 0.000000e+00 7.692264e-06 ; 0.374833 -7.692264e-06 6.281250e-05 4.259675e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 157 + CA_Lyso_17 CA_Lyso_19 1 0.000000e+00 6.167501e-05 ; 0.445837 -6.167501e-05 1.167500e-06 4.038908e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 158 + CA_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.225334e-05 ; 0.409527 -2.225334e-05 0.000000e+00 9.048531e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 159 + CA_Lyso_17 CG_Lyso_19 1 0.000000e+00 2.397696e-05 ; 0.412081 -2.397696e-05 0.000000e+00 1.035966e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 160 + CA_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.668203e-05 ; 0.399810 -1.668203e-05 0.000000e+00 2.593946e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 161 + CA_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.794935e-05 ; 0.402257 -1.794935e-05 0.000000e+00 2.864800e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 162 + CA_Lyso_17 NZ_Lyso_19 1 0.000000e+00 7.864156e-06 ; 0.375524 -7.864156e-06 0.000000e+00 1.885007e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 138 163 + CA_Lyso_17 C_Lyso_19 1 0.000000e+00 5.279642e-06 ; 0.363260 -5.279642e-06 0.000000e+00 1.384106e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 164 + CA_Lyso_17 O_Lyso_19 1 0.000000e+00 2.171527e-06 ; 0.337337 -2.171527e-06 0.000000e+00 2.271017e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 165 + CA_Lyso_17 N_Lyso_20 1 0.000000e+00 7.589969e-06 ; 0.374415 -7.589969e-06 0.000000e+00 1.459642e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 166 + CA_Lyso_17 CA_Lyso_20 1 0.000000e+00 2.182066e-05 ; 0.408858 -2.182066e-05 0.000000e+00 7.417882e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 167 + CA_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.269240e-05 ; 0.390807 -1.269240e-05 0.000000e+00 6.370255e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 168 + CA_Lyso_17 CG_Lyso_20 1 0.000000e+00 1.474409e-05 ; 0.395717 -1.474409e-05 0.000000e+00 3.365305e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 169 + CA_Lyso_17 OD1_Lyso_20 1 0.000000e+00 3.642335e-06 ; 0.352194 -3.642335e-06 0.000000e+00 2.485197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 138 170 + CA_Lyso_17 OD2_Lyso_20 1 0.000000e+00 3.642335e-06 ; 0.352194 -3.642335e-06 0.000000e+00 2.485197e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 138 171 CA_Lyso_17 CA_Lyso_25 1 3.777514e-02 1.167574e-03 ; 0.560204 3.055397e-01 5.152484e-01 2.191000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 207 CA_Lyso_17 CB_Lyso_25 1 2.433980e-02 5.546636e-04 ; 0.532458 2.670204e-01 2.455341e-01 4.800000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 208 - CA_Lyso_17 CG_Lyso_25 1 0.000000e+00 1.360375e-05 ; 0.393071 -1.360375e-05 1.092660e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 209 CA_Lyso_17 CD1_Lyso_25 1 1.442161e-02 1.851757e-04 ; 0.483907 2.807913e-01 3.200326e-01 4.227500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 210 CA_Lyso_17 CD2_Lyso_25 1 1.442161e-02 1.851757e-04 ; 0.483907 2.807913e-01 3.200326e-01 4.227500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 211 CA_Lyso_17 CE1_Lyso_25 1 6.327417e-03 7.072145e-05 ; 0.472847 1.415278e-01 2.194690e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 212 CA_Lyso_17 CE2_Lyso_25 1 6.327417e-03 7.072145e-05 ; 0.472847 1.415278e-01 2.194690e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 213 - CA_Lyso_17 CZ_Lyso_25 1 0.000000e+00 1.665902e-05 ; 0.399764 -1.665902e-05 2.362425e-04 2.499750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 214 - CA_Lyso_17 C_Lyso_25 1 0.000000e+00 1.363604e-05 ; 0.393149 -1.363604e-05 1.075117e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 216 CA_Lyso_17 N_Lyso_26 1 1.149487e-02 1.211039e-04 ; 0.468212 2.727657e-01 2.742360e-01 1.240750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 138 218 CA_Lyso_17 CA_Lyso_26 1 2.513289e-02 4.646879e-04 ; 0.514225 3.398314e-01 9.967619e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 219 CA_Lyso_17 CB_Lyso_26 1 2.827761e-02 9.540016e-04 ; 0.568440 2.095445e-01 8.124317e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 220 @@ -17186,24 +18182,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_17 CG_Lyso_39 1 1.716422e-02 5.731213e-04 ; 0.567462 1.285114e-01 1.708423e-02 7.275000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 313 CA_Lyso_17 CD1_Lyso_39 1 7.795448e-03 1.141115e-04 ; 0.494593 1.331351e-01 1.867395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 314 CA_Lyso_17 CD2_Lyso_39 1 7.795448e-03 1.141115e-04 ; 0.494593 1.331351e-01 1.867395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 315 - CA_Lyso_17 CB_Lyso_42 1 0.000000e+00 2.455728e-05 ; 0.412903 -2.455728e-05 1.149617e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 333 - CA_Lyso_17 CG_Lyso_43 1 0.000000e+00 5.033078e-05 ; 0.438348 -5.033078e-05 3.197500e-05 2.090000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 339 - CA_Lyso_17 CE_Lyso_43 1 0.000000e+00 3.679179e-05 ; 0.427051 -3.679179e-05 5.176275e-04 2.518000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 341 CA_Lyso_17 CD1_Lyso_46 1 2.066511e-02 3.459351e-04 ; 0.505777 3.086178e-01 5.466885e-01 2.456750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 364 CA_Lyso_17 CD2_Lyso_46 1 2.066511e-02 3.459351e-04 ; 0.505777 3.086178e-01 5.466885e-01 2.456750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 365 CA_Lyso_17 CA_Lyso_56 1 1.713270e-02 2.170961e-04 ; 0.482841 3.380177e-01 9.625732e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 138 437 CA_Lyso_17 C_Lyso_56 1 1.338612e-02 1.339048e-04 ; 0.464184 3.345440e-01 9.003358e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 138 438 CA_Lyso_17 O_Lyso_56 1 3.560729e-03 9.333218e-06 ; 0.371320 3.396146e-01 9.926122e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 138 439 CA_Lyso_17 CA_Lyso_57 1 2.471650e-02 8.324110e-04 ; 0.568275 1.834747e-01 4.919517e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 441 - CA_Lyso_17 CB_Lyso_57 1 0.000000e+00 9.034854e-05 ; 0.460250 -9.034854e-05 1.213500e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 138 442 - CA_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.177557e-05 ; 0.431595 -4.177557e-05 9.990000e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 443 - CA_Lyso_17 CG2_Lyso_57 1 0.000000e+00 4.177557e-05 ; 0.431595 -4.177557e-05 9.990000e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 138 444 CB_Lyso_17 CA_Lyso_18 1 0.000000e+00 6.335289e-05 ; 0.446835 -6.335289e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 146 CB_Lyso_17 CB_Lyso_18 1 0.000000e+00 4.934382e-05 ; 0.437626 -4.934382e-05 9.809049e-01 9.200316e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 147 - CB_Lyso_17 CD1_Lyso_18 1 0.000000e+00 2.336691e-04 ; 0.498177 -2.336691e-04 7.514527e-03 6.736618e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 149 - CB_Lyso_17 CD2_Lyso_18 1 0.000000e+00 2.336691e-04 ; 0.498177 -2.336691e-04 7.514527e-03 6.736618e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 150 + CB_Lyso_17 CG_Lyso_18 1 0.000000e+00 9.511897e-06 ; 0.381524 -9.511897e-06 0.000000e+00 7.269296e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 148 + CB_Lyso_17 CD1_Lyso_18 1 0.000000e+00 1.177595e-05 ; 0.388374 -1.177595e-05 0.000000e+00 6.558388e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 149 + CB_Lyso_17 CD2_Lyso_18 1 0.000000e+00 1.177595e-05 ; 0.388374 -1.177595e-05 0.000000e+00 6.558388e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 150 + CB_Lyso_17 CE1_Lyso_18 1 0.000000e+00 8.315879e-06 ; 0.377276 -8.315879e-06 0.000000e+00 2.736351e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 151 + CB_Lyso_17 CE2_Lyso_18 1 0.000000e+00 8.315879e-06 ; 0.377276 -8.315879e-06 0.000000e+00 2.736351e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 152 + CB_Lyso_17 CZ_Lyso_18 1 0.000000e+00 5.844901e-06 ; 0.366352 -5.844901e-06 0.000000e+00 1.280880e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 153 CB_Lyso_17 C_Lyso_18 1 0.000000e+00 2.482529e-05 ; 0.413277 -2.482529e-05 9.698571e-01 7.800482e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 155 CB_Lyso_17 O_Lyso_18 1 0.000000e+00 1.279201e-05 ; 0.391061 -1.279201e-05 6.826349e-01 3.743803e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 156 + CB_Lyso_17 N_Lyso_19 1 0.000000e+00 6.515368e-06 ; 0.369682 -6.515368e-06 0.000000e+00 1.411399e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 157 + CB_Lyso_17 CA_Lyso_19 1 0.000000e+00 5.782388e-05 ; 0.443448 -5.782388e-05 0.000000e+00 2.313136e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 158 + CB_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.472223e-05 ; 0.413134 -2.472223e-05 0.000000e+00 1.010921e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 159 + CB_Lyso_17 CG_Lyso_19 1 0.000000e+00 2.694646e-05 ; 0.416110 -2.694646e-05 0.000000e+00 1.073161e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 160 + CB_Lyso_17 CD_Lyso_19 1 0.000000e+00 2.189253e-05 ; 0.408970 -2.189253e-05 0.000000e+00 5.523998e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 161 + CB_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.469758e-05 ; 0.413099 -2.469758e-05 0.000000e+00 5.968705e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 162 + CB_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.156267e-05 ; 0.387782 -1.156267e-05 0.000000e+00 3.313542e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 139 163 + CB_Lyso_17 C_Lyso_19 1 0.000000e+00 7.361974e-06 ; 0.373465 -7.361974e-06 0.000000e+00 2.848995e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 164 + CB_Lyso_17 O_Lyso_19 1 0.000000e+00 4.041564e-06 ; 0.355260 -4.041564e-06 0.000000e+00 3.888154e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 165 + CB_Lyso_17 N_Lyso_20 1 0.000000e+00 8.612994e-06 ; 0.378381 -8.612994e-06 0.000000e+00 3.531682e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 166 + CB_Lyso_17 CA_Lyso_20 1 0.000000e+00 3.440616e-05 ; 0.424671 -3.440616e-05 0.000000e+00 2.003098e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 167 + CB_Lyso_17 CB_Lyso_20 1 0.000000e+00 2.105361e-05 ; 0.407640 -2.105361e-05 0.000000e+00 1.068422e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 168 + CB_Lyso_17 CG_Lyso_20 1 0.000000e+00 7.081452e-06 ; 0.372258 -7.081452e-06 0.000000e+00 8.303702e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 169 + CB_Lyso_17 OD1_Lyso_20 1 0.000000e+00 2.491037e-06 ; 0.341218 -2.491037e-06 0.000000e+00 6.497795e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 139 170 + CB_Lyso_17 OD2_Lyso_20 1 0.000000e+00 2.491037e-06 ; 0.341218 -2.491037e-06 0.000000e+00 6.497795e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 139 171 + CB_Lyso_17 CB_Lyso_21 1 0.000000e+00 7.520067e-05 ; 0.453265 -7.520067e-05 0.000000e+00 3.772837e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 176 + CB_Lyso_17 OG1_Lyso_21 1 0.000000e+00 5.898424e-06 ; 0.366630 -5.898424e-06 0.000000e+00 1.734687e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 139 177 + CB_Lyso_17 CG2_Lyso_21 1 0.000000e+00 2.767524e-05 ; 0.417037 -2.767524e-05 0.000000e+00 4.264992e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 178 CB_Lyso_17 CA_Lyso_25 1 3.189674e-02 7.615177e-04 ; 0.536606 3.340047e-01 8.910405e-01 2.497500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 207 CB_Lyso_17 CB_Lyso_25 1 1.852822e-02 2.543093e-04 ; 0.489315 3.374775e-01 9.526205e-01 4.761750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 208 CB_Lyso_17 CG_Lyso_25 1 1.587044e-02 2.089884e-04 ; 0.485947 3.012978e-01 4.748615e-01 1.503000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 209 @@ -17214,7 +18226,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_17 C_Lyso_25 1 9.151201e-03 1.364771e-04 ; 0.496132 1.534039e-01 2.758171e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 216 CB_Lyso_17 N_Lyso_26 1 1.034324e-02 1.070825e-04 ; 0.466850 2.497666e-01 1.761660e-01 3.340000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 218 CB_Lyso_17 CA_Lyso_26 1 3.371091e-02 8.531796e-04 ; 0.541849 3.329972e-01 8.739327e-01 4.647500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 219 - CB_Lyso_17 CB_Lyso_26 1 0.000000e+00 8.236923e-05 ; 0.456717 -8.236923e-05 2.690825e-04 5.531000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 220 CB_Lyso_17 C_Lyso_26 1 1.331188e-02 1.320162e-04 ; 0.463516 3.355765e-01 9.184029e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 223 CB_Lyso_17 O_Lyso_26 1 3.265093e-03 7.840384e-06 ; 0.365938 3.399333e-01 9.987180e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 224 CB_Lyso_17 CA_Lyso_27 1 2.893817e-02 6.176492e-04 ; 0.526678 3.389537e-01 9.800672e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 226 @@ -17232,32 +18243,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_17 CA_Lyso_42 1 3.447556e-02 1.039734e-03 ; 0.557916 2.857858e-01 3.523172e-01 8.037500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 332 CB_Lyso_17 CB_Lyso_42 1 1.583770e-02 1.907172e-04 ; 0.478758 3.288018e-01 8.061523e-01 2.642000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 333 CB_Lyso_17 C_Lyso_42 1 7.118462e-03 1.077234e-04 ; 0.497341 1.175987e-01 1.384836e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 334 - CB_Lyso_17 O_Lyso_42 1 0.000000e+00 8.801651e-06 ; 0.379065 -8.801651e-06 9.525000e-07 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 335 - CB_Lyso_17 N_Lyso_43 1 0.000000e+00 8.507116e-06 ; 0.377991 -8.507116e-06 6.441575e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 336 CB_Lyso_17 CA_Lyso_43 1 3.399081e-02 1.070317e-03 ; 0.561942 2.698676e-01 2.593617e-01 2.717500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 337 CB_Lyso_17 CG_Lyso_43 1 2.304322e-02 4.125742e-04 ; 0.511477 3.217543e-01 7.039171e-01 2.440500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 339 CB_Lyso_17 CD_Lyso_43 1 1.121840e-02 2.109525e-04 ; 0.515674 1.491480e-01 2.541294e-02 2.579750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 340 CB_Lyso_17 CE_Lyso_43 1 1.985771e-02 3.646952e-04 ; 0.513649 2.703138e-01 2.615980e-01 6.423500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 341 - CB_Lyso_17 NZ_Lyso_43 1 0.000000e+00 1.515650e-05 ; 0.396628 -1.515650e-05 4.999400e-04 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 139 342 CB_Lyso_17 CB_Lyso_46 1 1.258080e-02 2.740378e-04 ; 0.528466 1.443930e-01 2.319090e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 362 CB_Lyso_17 CG_Lyso_46 1 3.255615e-02 9.792721e-04 ; 0.557671 2.705844e-01 2.629637e-01 1.644500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 363 CB_Lyso_17 CD1_Lyso_46 1 1.353870e-02 1.356605e-04 ; 0.464315 3.377852e-01 9.582768e-01 2.497000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 364 CB_Lyso_17 CD2_Lyso_46 1 1.353870e-02 1.356605e-04 ; 0.464315 3.377852e-01 9.582768e-01 2.497000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 365 - CB_Lyso_17 C_Lyso_55 1 0.000000e+00 1.663605e-05 ; 0.399718 -1.663605e-05 2.389775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 434 - CB_Lyso_17 O_Lyso_55 1 0.000000e+00 7.894649e-06 ; 0.375645 -7.894649e-06 3.975000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 435 CB_Lyso_17 N_Lyso_56 1 4.583192e-03 4.977285e-05 ; 0.470584 1.055075e-01 1.097370e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 139 436 CB_Lyso_17 CA_Lyso_56 1 7.110966e-03 3.719174e-05 ; 0.416632 3.398996e-01 9.980701e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 139 437 CB_Lyso_17 C_Lyso_56 1 9.638476e-03 6.865293e-05 ; 0.438640 3.382966e-01 9.677542e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 139 438 CB_Lyso_17 O_Lyso_56 1 3.019062e-03 6.709211e-06 ; 0.361243 3.396351e-01 9.930020e-01 2.497250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 139 439 CB_Lyso_17 CA_Lyso_57 1 1.894414e-02 6.141951e-04 ; 0.564684 1.460776e-01 2.395497e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 139 441 - CB_Lyso_17 CG1_Lyso_57 1 0.000000e+00 4.097686e-05 ; 0.430902 -4.097686e-05 1.245000e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 443 - CB_Lyso_17 CG2_Lyso_57 1 0.000000e+00 4.097686e-05 ; 0.430902 -4.097686e-05 1.245000e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 139 444 CG1_Lyso_17 O_Lyso_17 1 0.000000e+00 2.586035e-05 ; 0.414686 -2.586035e-05 9.869031e-01 9.823669e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 144 CG1_Lyso_17 N_Lyso_18 1 0.000000e+00 1.121520e-05 ; 0.386798 -1.121520e-05 9.990826e-01 9.889591e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 145 CG1_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.298431e-04 ; 0.474371 -1.298431e-04 6.154649e-01 6.857635e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 146 CG1_Lyso_17 CB_Lyso_18 1 0.000000e+00 9.899032e-06 ; 0.382795 -9.899032e-06 5.248160e-03 1.226437e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 147 + CG1_Lyso_17 CG_Lyso_18 1 0.000000e+00 4.239082e-06 ; 0.356675 -4.239082e-06 0.000000e+00 2.761576e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 148 + CG1_Lyso_17 CD1_Lyso_18 1 0.000000e+00 8.346454e-06 ; 0.377391 -8.346454e-06 0.000000e+00 2.494989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 149 + CG1_Lyso_17 CD2_Lyso_18 1 0.000000e+00 8.346454e-06 ; 0.377391 -8.346454e-06 0.000000e+00 2.494989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 150 + CG1_Lyso_17 CE1_Lyso_18 1 0.000000e+00 5.454853e-06 ; 0.364249 -5.454853e-06 0.000000e+00 1.707468e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 151 + CG1_Lyso_17 CE2_Lyso_18 1 0.000000e+00 5.454853e-06 ; 0.364249 -5.454853e-06 0.000000e+00 1.707468e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 152 + CG1_Lyso_17 CZ_Lyso_18 1 0.000000e+00 4.020437e-06 ; 0.355104 -4.020437e-06 0.000000e+00 1.133858e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 153 CG1_Lyso_17 C_Lyso_18 1 0.000000e+00 3.514776e-05 ; 0.425427 -3.514776e-05 3.155279e-02 1.972833e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 155 CG1_Lyso_17 O_Lyso_18 1 0.000000e+00 1.736333e-05 ; 0.401146 -1.736333e-05 3.038407e-02 1.260332e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 156 + CG1_Lyso_17 N_Lyso_19 1 0.000000e+00 3.083812e-06 ; 0.347342 -3.083812e-06 0.000000e+00 4.448909e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 157 + CG1_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.618057e-05 ; 0.415112 -2.618057e-05 0.000000e+00 9.274486e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 158 + CG1_Lyso_17 CB_Lyso_19 1 0.000000e+00 1.378935e-05 ; 0.393516 -1.378935e-05 0.000000e+00 4.853663e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 159 + CG1_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.441742e-05 ; 0.394979 -1.441742e-05 0.000000e+00 4.874238e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 160 + CG1_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.181613e-05 ; 0.388484 -1.181613e-05 0.000000e+00 3.268098e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 161 + CG1_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.354550e-05 ; 0.392931 -1.354550e-05 0.000000e+00 3.509684e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 162 + CG1_Lyso_17 NZ_Lyso_19 1 0.000000e+00 6.180442e-06 ; 0.368060 -6.180442e-06 0.000000e+00 2.071156e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 140 163 + CG1_Lyso_17 C_Lyso_19 1 0.000000e+00 4.019392e-06 ; 0.355097 -4.019392e-06 0.000000e+00 1.475177e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 164 + CG1_Lyso_17 O_Lyso_19 1 0.000000e+00 4.779579e-06 ; 0.360260 -4.779579e-06 0.000000e+00 1.900340e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 165 + CG1_Lyso_17 N_Lyso_20 1 0.000000e+00 3.926082e-06 ; 0.354402 -3.926082e-06 0.000000e+00 2.248347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 166 + CG1_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.533054e-05 ; 0.397005 -1.533054e-05 0.000000e+00 1.138206e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 167 + CG1_Lyso_17 CB_Lyso_20 1 0.000000e+00 7.871517e-06 ; 0.375553 -7.871517e-06 0.000000e+00 5.644805e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 168 + CG1_Lyso_17 CG_Lyso_20 1 0.000000e+00 2.346694e-06 ; 0.339525 -2.346694e-06 0.000000e+00 5.674117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 169 + CG1_Lyso_17 OD1_Lyso_20 1 0.000000e+00 1.876098e-06 ; 0.333251 -1.876098e-06 0.000000e+00 3.839810e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 140 170 + CG1_Lyso_17 OD2_Lyso_20 1 0.000000e+00 1.876098e-06 ; 0.333251 -1.876098e-06 0.000000e+00 3.839810e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 140 171 + CG1_Lyso_17 CB_Lyso_21 1 0.000000e+00 3.481235e-05 ; 0.425087 -3.481235e-05 0.000000e+00 2.669637e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 176 + CG1_Lyso_17 CG2_Lyso_21 1 0.000000e+00 1.298768e-05 ; 0.391556 -1.298768e-05 0.000000e+00 3.316515e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 178 CG1_Lyso_17 CA_Lyso_25 1 7.573819e-03 7.572186e-05 ; 0.464142 1.893863e-01 5.512210e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 207 CG1_Lyso_17 CB_Lyso_25 1 6.745401e-03 4.570398e-05 ; 0.435002 2.488866e-01 1.732080e-01 6.700000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 208 CG1_Lyso_17 CG_Lyso_25 1 3.360145e-03 1.703249e-05 ; 0.414464 1.657211e-01 3.495875e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 209 @@ -17265,9 +18292,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CD2_Lyso_25 1 1.359045e-03 2.623542e-06 ; 0.352865 1.760027e-01 4.260686e-02 3.700750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 211 CG1_Lyso_17 CE1_Lyso_25 1 2.329680e-03 8.643830e-06 ; 0.393461 1.569735e-01 2.954288e-02 1.608325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 212 CG1_Lyso_17 CE2_Lyso_25 1 2.329680e-03 8.643830e-06 ; 0.393461 1.569735e-01 2.954288e-02 1.608325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 213 - CG1_Lyso_17 OH_Lyso_25 1 0.000000e+00 3.253984e-06 ; 0.348900 -3.253984e-06 4.768375e-04 2.965000e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 140 215 CG1_Lyso_17 C_Lyso_25 1 3.574669e-03 2.312728e-05 ; 0.431666 1.381298e-01 2.055777e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 216 - CG1_Lyso_17 O_Lyso_25 1 0.000000e+00 2.870935e-06 ; 0.345278 -2.870935e-06 8.974000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 140 217 CG1_Lyso_17 N_Lyso_26 1 2.182958e-03 7.835818e-06 ; 0.391297 1.520360e-01 2.686522e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 218 CG1_Lyso_17 CA_Lyso_26 1 1.428709e-02 2.136002e-04 ; 0.496337 2.389055e-01 1.429407e-01 2.503250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 219 CG1_Lyso_17 C_Lyso_26 1 6.633382e-03 4.024417e-05 ; 0.427066 2.733425e-01 2.772968e-01 1.007750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 223 @@ -17282,7 +18307,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CG_Lyso_33 1 1.621521e-02 1.947449e-04 ; 0.478546 3.375352e-01 9.536777e-01 2.857250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 270 CG1_Lyso_17 CD1_Lyso_33 1 2.152550e-03 3.426482e-06 ; 0.341703 3.380635e-01 9.634215e-01 4.999500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 271 CG1_Lyso_17 CD2_Lyso_33 1 2.152550e-03 3.426482e-06 ; 0.341703 3.380635e-01 9.634215e-01 4.999500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 272 - CG1_Lyso_17 CA_Lyso_39 1 0.000000e+00 3.695344e-05 ; 0.427207 -3.695344e-05 5.007025e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 311 CG1_Lyso_17 CG_Lyso_39 1 2.187747e-02 4.422003e-04 ; 0.521920 2.705922e-01 2.630031e-01 4.811750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 313 CG1_Lyso_17 CD1_Lyso_39 1 8.482262e-03 5.433617e-05 ; 0.430953 3.310353e-01 8.415547e-01 9.817500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 314 CG1_Lyso_17 CD2_Lyso_39 1 8.482262e-03 5.433617e-05 ; 0.430953 3.310353e-01 8.415547e-01 9.817500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 315 @@ -17301,7 +18325,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_17 CG_Lyso_46 1 1.184641e-02 1.036490e-04 ; 0.453938 3.384921e-01 9.714014e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 140 363 CG1_Lyso_17 CD1_Lyso_46 1 2.165534e-03 3.453463e-06 ; 0.341808 3.394807e-01 9.900568e-01 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 364 CG1_Lyso_17 CD2_Lyso_46 1 2.165534e-03 3.453463e-06 ; 0.341808 3.394807e-01 9.900568e-01 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 140 365 - CG1_Lyso_17 C_Lyso_55 1 0.000000e+00 7.085052e-06 ; 0.372273 -7.085052e-06 6.632775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 434 CG1_Lyso_17 N_Lyso_56 1 7.582557e-03 4.983334e-05 ; 0.432797 2.884372e-01 3.707588e-01 1.075000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 140 436 CG1_Lyso_17 CA_Lyso_56 1 1.957152e-03 2.817961e-06 ; 0.336035 3.398242e-01 9.966238e-01 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 140 437 CG1_Lyso_17 C_Lyso_56 1 3.640952e-03 9.798810e-06 ; 0.372958 3.382180e-01 9.662907e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 140 438 @@ -17312,13 +18335,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_17 N_Lyso_18 1 0.000000e+00 2.167943e-06 ; 0.337290 -2.167943e-06 1.000000e+00 9.890903e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 145 CG2_Lyso_17 CA_Lyso_18 1 0.000000e+00 1.286614e-05 ; 0.391250 -1.286614e-05 9.974541e-01 8.396172e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 146 CG2_Lyso_17 CB_Lyso_18 1 0.000000e+00 5.336550e-05 ; 0.440492 -5.336550e-05 1.729933e-01 2.143506e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 147 + CG2_Lyso_17 CG_Lyso_18 1 0.000000e+00 3.882696e-06 ; 0.354074 -3.882696e-06 0.000000e+00 3.389404e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 148 + CG2_Lyso_17 CD1_Lyso_18 1 0.000000e+00 7.890529e-06 ; 0.375629 -7.890529e-06 0.000000e+00 3.245126e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 149 + CG2_Lyso_17 CD2_Lyso_18 1 0.000000e+00 7.890529e-06 ; 0.375629 -7.890529e-06 0.000000e+00 3.245126e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 150 + CG2_Lyso_17 CE1_Lyso_18 1 0.000000e+00 5.909549e-06 ; 0.366688 -5.909549e-06 0.000000e+00 2.075247e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 151 + CG2_Lyso_17 CE2_Lyso_18 1 0.000000e+00 5.909549e-06 ; 0.366688 -5.909549e-06 0.000000e+00 2.075247e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 152 + CG2_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.343983e-06 ; 0.349694 -3.343983e-06 0.000000e+00 1.437704e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 153 + CG2_Lyso_17 OH_Lyso_18 1 0.000000e+00 2.205035e-06 ; 0.337768 -2.205035e-06 0.000000e+00 2.157200e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 141 154 CG2_Lyso_17 C_Lyso_18 1 0.000000e+00 7.174733e-06 ; 0.372664 -7.174733e-06 9.541323e-01 4.248326e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 155 CG2_Lyso_17 O_Lyso_18 1 0.000000e+00 5.965907e-06 ; 0.366978 -5.965907e-06 9.341280e-01 2.731336e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 156 - CG2_Lyso_17 N_Lyso_19 1 0.000000e+00 3.284106e-06 ; 0.349168 -3.284106e-06 1.411300e-03 1.190157e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 157 + CG2_Lyso_17 N_Lyso_19 1 0.000000e+00 3.275408e-06 ; 0.349091 -3.275408e-06 1.411300e-03 1.190157e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 157 CG2_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.011532e-05 ; 0.406095 -2.011532e-05 4.967535e-03 2.043276e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 158 + CG2_Lyso_17 CB_Lyso_19 1 0.000000e+00 1.339548e-05 ; 0.392566 -1.339548e-05 0.000000e+00 1.081974e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 159 CG2_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.486014e-05 ; 0.395976 -1.486014e-05 2.468855e-03 1.080093e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 160 - CG2_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.809379e-05 ; 0.402526 -1.809379e-05 3.356500e-05 7.033396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 161 - CG2_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.776857e-05 ; 0.401918 -1.776857e-05 4.938100e-04 6.554051e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 162 + CG2_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.147414e-05 ; 0.387534 -1.147414e-05 3.356500e-05 7.033396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 161 + CG2_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.588303e-05 ; 0.398178 -1.588303e-05 4.938100e-04 6.554051e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 162 + CG2_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.211631e-05 ; 0.389297 -1.211631e-05 0.000000e+00 3.882208e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 141 163 + CG2_Lyso_17 C_Lyso_19 1 0.000000e+00 4.179765e-06 ; 0.356256 -4.179765e-06 0.000000e+00 3.439371e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 164 + CG2_Lyso_17 O_Lyso_19 1 0.000000e+00 4.869082e-06 ; 0.360817 -4.869082e-06 0.000000e+00 4.073234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 165 + CG2_Lyso_17 N_Lyso_20 1 0.000000e+00 1.763093e-06 ; 0.331530 -1.763093e-06 0.000000e+00 8.568475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 166 + CG2_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.951879e-05 ; 0.405077 -1.951879e-05 0.000000e+00 2.569675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 167 + CG2_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.385153e-05 ; 0.393663 -1.385153e-05 0.000000e+00 1.335436e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 168 + CG2_Lyso_17 CG_Lyso_20 1 0.000000e+00 3.881392e-06 ; 0.354064 -3.881392e-06 0.000000e+00 1.322296e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 169 + CG2_Lyso_17 OD1_Lyso_20 1 0.000000e+00 3.618710e-06 ; 0.352003 -3.618710e-06 0.000000e+00 8.849365e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 141 170 + CG2_Lyso_17 OD2_Lyso_20 1 0.000000e+00 3.618710e-06 ; 0.352003 -3.618710e-06 0.000000e+00 8.849365e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 141 171 + CG2_Lyso_17 C_Lyso_20 1 0.000000e+00 4.896597e-06 ; 0.360987 -4.896597e-06 0.000000e+00 1.824417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 172 + CG2_Lyso_17 O_Lyso_20 1 0.000000e+00 1.582229e-06 ; 0.328553 -1.582229e-06 0.000000e+00 2.025060e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 173 + CG2_Lyso_17 CA_Lyso_21 1 0.000000e+00 2.575233e-05 ; 0.414542 -2.575233e-05 0.000000e+00 2.510445e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 175 + CG2_Lyso_17 CB_Lyso_21 1 0.000000e+00 2.836915e-05 ; 0.417898 -2.836915e-05 0.000000e+00 5.163892e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 176 + CG2_Lyso_17 OG1_Lyso_21 1 0.000000e+00 2.256907e-06 ; 0.338423 -2.256907e-06 0.000000e+00 2.540120e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 141 177 + CG2_Lyso_17 CG2_Lyso_21 1 0.000000e+00 9.669192e-06 ; 0.382046 -9.669192e-06 0.000000e+00 5.784557e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 178 CG2_Lyso_17 CA_Lyso_25 1 5.934636e-03 2.606612e-05 ; 0.404682 3.377939e-01 9.584374e-01 3.141000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 207 CG2_Lyso_17 CB_Lyso_25 1 2.491231e-03 4.590976e-06 ; 0.350145 3.379582e-01 9.614714e-01 5.176000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 208 CG2_Lyso_17 CG_Lyso_25 1 2.938702e-03 6.392325e-06 ; 0.359957 3.377476e-01 9.575845e-01 4.998500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 209 @@ -17350,32 +18396,51 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_17 CA_Lyso_42 1 1.811354e-02 2.603071e-04 ; 0.493076 3.151088e-01 6.194196e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 332 CG2_Lyso_17 CB_Lyso_42 1 4.135703e-03 1.270091e-05 ; 0.381254 3.366695e-01 9.379226e-01 4.999500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 333 CG2_Lyso_17 C_Lyso_42 1 5.346990e-03 4.647805e-05 ; 0.453443 1.537839e-01 2.778417e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 334 - CG2_Lyso_17 O_Lyso_42 1 0.000000e+00 1.674662e-06 ; 0.330111 -1.674662e-06 6.857975e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 335 - CG2_Lyso_17 N_Lyso_43 1 0.000000e+00 3.667172e-06 ; 0.352393 -3.667172e-06 1.589325e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 336 CG2_Lyso_17 CA_Lyso_43 1 8.473208e-03 1.671192e-04 ; 0.519792 1.074013e-01 1.138096e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 337 CG2_Lyso_17 CG_Lyso_43 1 3.813135e-03 2.006400e-05 ; 0.417051 1.811702e-01 4.706126e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 339 CG2_Lyso_17 CD_Lyso_43 1 2.872270e-03 1.564735e-05 ; 0.419472 1.318104e-01 1.820393e-02 5.003250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 340 CG2_Lyso_17 CE_Lyso_43 1 2.984241e-03 1.777769e-05 ; 0.425769 1.252370e-01 1.604101e-02 5.096250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 341 - CG2_Lyso_17 NZ_Lyso_43 1 0.000000e+00 5.291958e-06 ; 0.363330 -5.291958e-06 6.560875e-04 2.498000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 141 342 - CG2_Lyso_17 CA_Lyso_46 1 0.000000e+00 2.811827e-05 ; 0.417589 -2.811827e-05 4.308350e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 361 CG2_Lyso_17 CB_Lyso_46 1 2.808654e-03 2.179766e-05 ; 0.444958 9.047456e-02 8.217182e-03 1.259000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 362 CG2_Lyso_17 CG_Lyso_46 1 2.814426e-03 2.016536e-05 ; 0.439072 9.820046e-02 9.534282e-03 1.596000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 363 CG2_Lyso_17 CD1_Lyso_46 1 1.063054e-03 1.856251e-06 ; 0.347014 1.521996e-01 2.694990e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 364 CG2_Lyso_17 CD2_Lyso_46 1 1.063054e-03 1.856251e-06 ; 0.347014 1.521996e-01 2.694990e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 365 - CG2_Lyso_17 O_Lyso_55 1 0.000000e+00 1.529529e-06 ; 0.327627 -1.529529e-06 1.289390e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 435 CG2_Lyso_17 N_Lyso_56 1 2.480626e-03 1.417059e-05 ; 0.422803 1.085612e-01 1.163784e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 436 CG2_Lyso_17 CA_Lyso_56 1 1.200001e-03 1.774906e-06 ; 0.337545 2.028279e-01 7.139313e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 141 437 CG2_Lyso_17 C_Lyso_56 1 1.994725e-03 5.675263e-06 ; 0.376430 1.752750e-01 4.201440e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 141 438 CG2_Lyso_17 O_Lyso_56 1 7.171362e-04 7.306031e-07 ; 0.317210 1.759794e-01 4.258771e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 141 439 - CG2_Lyso_17 N_Lyso_57 1 0.000000e+00 4.337353e-06 ; 0.357357 -4.337353e-06 3.213500e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 141 440 - CG2_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.846430e-05 ; 0.418015 -2.846430e-05 3.916450e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 141 441 - CG2_Lyso_17 CG1_Lyso_57 1 0.000000e+00 1.083599e-05 ; 0.385691 -1.083599e-05 2.618350e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 443 - CG2_Lyso_17 CG2_Lyso_57 1 0.000000e+00 1.083599e-05 ; 0.385691 -1.083599e-05 2.618350e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 141 444 CD_Lyso_17 C_Lyso_17 1 0.000000e+00 7.501273e-05 ; 0.453170 -7.501273e-05 7.443378e-01 9.512252e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 143 CD_Lyso_17 O_Lyso_17 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.047727e-03 2.276914e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 144 CD_Lyso_17 N_Lyso_18 1 0.000000e+00 3.474052e-05 ; 0.425014 -3.474052e-05 1.749998e-02 2.485208e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 145 CD_Lyso_17 CA_Lyso_18 1 0.000000e+00 2.968393e-04 ; 0.508210 -2.968393e-04 8.453565e-03 1.614695e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 146 - CD_Lyso_17 O_Lyso_18 1 0.000000e+00 2.446403e-06 ; 0.340704 -2.446403e-06 3.934500e-05 4.409720e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 156 + CD_Lyso_17 CB_Lyso_18 1 0.000000e+00 6.115173e-06 ; 0.367734 -6.115173e-06 0.000000e+00 2.117618e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 147 + CD_Lyso_17 CG_Lyso_18 1 0.000000e+00 2.114202e-06 ; 0.336586 -2.114202e-06 0.000000e+00 5.881632e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 148 + CD_Lyso_17 CD1_Lyso_18 1 0.000000e+00 3.613506e-06 ; 0.351961 -3.613506e-06 0.000000e+00 1.119172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 149 + CD_Lyso_17 CD2_Lyso_18 1 0.000000e+00 3.613506e-06 ; 0.351961 -3.613506e-06 0.000000e+00 1.119172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 150 + CD_Lyso_17 CE1_Lyso_18 1 0.000000e+00 3.056953e-06 ; 0.347089 -3.056953e-06 0.000000e+00 1.068203e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 151 + CD_Lyso_17 CE2_Lyso_18 1 0.000000e+00 3.056953e-06 ; 0.347089 -3.056953e-06 0.000000e+00 1.068203e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 152 + CD_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.001973e-06 ; 0.346564 -3.001973e-06 0.000000e+00 7.341212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 153 + CD_Lyso_17 OH_Lyso_18 1 0.000000e+00 2.177830e-06 ; 0.337418 -2.177830e-06 0.000000e+00 1.980030e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 154 + CD_Lyso_17 C_Lyso_18 1 0.000000e+00 2.885720e-06 ; 0.345426 -2.885720e-06 0.000000e+00 3.437413e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 155 + CD_Lyso_17 O_Lyso_18 1 0.000000e+00 1.618686e-06 ; 0.329178 -1.618686e-06 3.934500e-05 4.409720e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 156 + CD_Lyso_17 N_Lyso_19 1 0.000000e+00 1.335549e-06 ; 0.323945 -1.335549e-06 0.000000e+00 8.940055e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 157 + CD_Lyso_17 CA_Lyso_19 1 0.000000e+00 1.452585e-05 ; 0.395226 -1.452585e-05 0.000000e+00 3.091589e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 158 + CD_Lyso_17 CB_Lyso_19 1 0.000000e+00 9.893221e-06 ; 0.382776 -9.893221e-06 0.000000e+00 2.633123e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 159 + CD_Lyso_17 CG_Lyso_19 1 0.000000e+00 1.128391e-05 ; 0.386995 -1.128391e-05 0.000000e+00 3.076682e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 160 + CD_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.130453e-05 ; 0.387054 -1.130453e-05 0.000000e+00 2.899779e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 161 + CD_Lyso_17 CE_Lyso_19 1 0.000000e+00 1.581823e-05 ; 0.398043 -1.581823e-05 0.000000e+00 3.481574e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 162 + CD_Lyso_17 NZ_Lyso_19 1 0.000000e+00 7.804049e-06 ; 0.375284 -7.804049e-06 0.000000e+00 2.322293e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 142 163 + CD_Lyso_17 C_Lyso_19 1 0.000000e+00 2.254449e-06 ; 0.338392 -2.254449e-06 0.000000e+00 9.052100e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 164 + CD_Lyso_17 O_Lyso_19 1 0.000000e+00 2.549542e-06 ; 0.341879 -2.549542e-06 0.000000e+00 1.553617e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 165 + CD_Lyso_17 N_Lyso_20 1 0.000000e+00 2.861730e-06 ; 0.345185 -2.861730e-06 0.000000e+00 1.912922e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 166 + CD_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.576132e-05 ; 0.397923 -1.576132e-05 0.000000e+00 1.257600e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 167 + CD_Lyso_17 CB_Lyso_20 1 0.000000e+00 1.052122e-05 ; 0.384744 -1.052122e-05 0.000000e+00 7.602920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 168 + CD_Lyso_17 CG_Lyso_20 1 0.000000e+00 3.194187e-06 ; 0.348361 -3.194187e-06 0.000000e+00 8.021907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 169 + CD_Lyso_17 OD1_Lyso_20 1 0.000000e+00 1.698541e-06 ; 0.330501 -1.698541e-06 0.000000e+00 6.365257e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 142 170 + CD_Lyso_17 OD2_Lyso_20 1 0.000000e+00 1.698541e-06 ; 0.330501 -1.698541e-06 0.000000e+00 6.365257e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 142 171 + CD_Lyso_17 CA_Lyso_21 1 0.000000e+00 2.639481e-05 ; 0.415394 -2.639481e-05 0.000000e+00 2.996772e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 175 + CD_Lyso_17 CB_Lyso_21 1 0.000000e+00 1.249844e-05 ; 0.390305 -1.249844e-05 0.000000e+00 6.674397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 176 + CD_Lyso_17 OG1_Lyso_21 1 0.000000e+00 2.353860e-06 ; 0.339611 -2.353860e-06 0.000000e+00 3.447412e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 177 + CD_Lyso_17 CG2_Lyso_21 1 0.000000e+00 1.215834e-05 ; 0.389409 -1.215834e-05 0.000000e+00 6.546277e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 178 CD_Lyso_17 CA_Lyso_25 1 6.174986e-03 5.782471e-05 ; 0.459106 1.648536e-01 3.438006e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 207 CD_Lyso_17 CB_Lyso_25 1 4.014614e-03 1.710267e-05 ; 0.402627 2.355937e-01 1.341157e-01 6.847500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 208 CD_Lyso_17 CG_Lyso_25 1 2.415025e-03 8.798836e-06 ; 0.392269 1.657136e-01 3.495372e-02 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 209 @@ -17383,17 +18448,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_17 CD2_Lyso_25 1 1.403937e-03 2.819394e-06 ; 0.355196 1.747750e-01 4.161207e-02 1.806125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 211 CD_Lyso_17 CE1_Lyso_25 1 2.036601e-03 6.899401e-06 ; 0.387541 1.502935e-01 2.597936e-02 2.916075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 212 CD_Lyso_17 CE2_Lyso_25 1 2.036601e-03 6.899401e-06 ; 0.387541 1.502935e-01 2.597936e-02 2.916075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 213 - CD_Lyso_17 OH_Lyso_25 1 0.000000e+00 2.506742e-06 ; 0.341397 -2.506742e-06 3.720600e-04 5.251750e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 215 CD_Lyso_17 C_Lyso_25 1 1.649495e-03 8.515554e-06 ; 0.415729 7.987840e-02 6.701485e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 216 - CD_Lyso_17 O_Lyso_25 1 0.000000e+00 1.732565e-06 ; 0.331048 -1.732565e-06 5.330950e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 217 CD_Lyso_17 N_Lyso_26 1 1.295528e-03 5.929566e-06 ; 0.407470 7.076374e-02 5.623415e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 218 CD_Lyso_17 CA_Lyso_26 1 5.326387e-03 7.213294e-05 ; 0.488221 9.832679e-02 9.557487e-03 2.613000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 219 CD_Lyso_17 O_Lyso_26 1 1.442097e-03 5.593974e-06 ; 0.396388 9.294123e-02 8.616617e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 224 CD_Lyso_17 CB_Lyso_27 1 1.818909e-02 3.034259e-04 ; 0.505483 2.725896e-01 2.733085e-01 1.779450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 227 CD_Lyso_17 CG1_Lyso_27 1 8.338280e-03 9.603467e-05 ; 0.475217 1.809943e-01 4.690227e-02 1.886925e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 228 - CD_Lyso_17 CG2_Lyso_27 1 0.000000e+00 9.059823e-06 ; 0.379979 -9.059823e-06 1.011957e-03 2.156875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 229 CD_Lyso_17 CD_Lyso_27 1 1.095099e-02 9.498827e-05 ; 0.453283 3.156287e-01 6.256471e-01 2.887975e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 230 - CD_Lyso_17 CA_Lyso_33 1 0.000000e+00 2.509840e-05 ; 0.413654 -2.509840e-05 9.903350e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 268 CD_Lyso_17 CB_Lyso_33 1 8.851798e-03 9.117481e-05 ; 0.466452 2.148464e-01 8.996940e-02 6.750000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 269 CD_Lyso_17 CG_Lyso_33 1 1.278506e-02 1.239023e-04 ; 0.461739 3.298116e-01 8.219694e-01 7.787250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 270 CD_Lyso_17 CD1_Lyso_33 1 1.943189e-03 2.791497e-06 ; 0.335908 3.381682e-01 9.653657e-01 7.495500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 271 @@ -17419,30 +18480,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_17 CG_Lyso_46 1 9.266330e-03 6.333683e-05 ; 0.435637 3.389216e-01 9.794619e-01 2.498000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 363 CD_Lyso_17 CD1_Lyso_46 1 2.224895e-03 3.645382e-06 ; 0.343351 3.394815e-01 9.900718e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 364 CD_Lyso_17 CD2_Lyso_46 1 2.224895e-03 3.645382e-06 ; 0.343351 3.394815e-01 9.900718e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 142 365 - CD_Lyso_17 OG1_Lyso_54 1 0.000000e+00 3.686748e-06 ; 0.352550 -3.686748e-06 9.042500e-06 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 142 424 CD_Lyso_17 C_Lyso_55 1 6.324862e-03 5.197855e-05 ; 0.449223 1.924057e-01 5.841960e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 434 CD_Lyso_17 N_Lyso_56 1 4.853437e-03 1.800921e-05 ; 0.393466 3.269972e-01 7.786392e-01 2.403250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 436 CD_Lyso_17 CA_Lyso_56 1 1.306611e-03 1.256186e-06 ; 0.314160 3.397649e-01 9.954869e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 142 437 CD_Lyso_17 C_Lyso_56 1 5.167103e-03 1.980011e-05 ; 0.395582 3.371062e-01 9.458379e-01 2.499500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 142 438 CD_Lyso_17 O_Lyso_56 1 3.219356e-03 7.835601e-06 ; 0.366762 3.306783e-01 8.357934e-01 2.500250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 142 439 - CD_Lyso_17 N_Lyso_57 1 0.000000e+00 2.764938e-06 ; 0.344197 -2.764938e-06 1.367187e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 142 440 - CD_Lyso_17 CA_Lyso_57 1 0.000000e+00 2.563681e-05 ; 0.414386 -2.563681e-05 8.537600e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 142 441 C_Lyso_17 CG_Lyso_18 1 0.000000e+00 6.905248e-06 ; 0.371477 -6.905248e-06 9.999806e-01 9.415823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 148 - C_Lyso_17 CD1_Lyso_18 1 0.000000e+00 5.066278e-06 ; 0.362013 -5.066278e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 149 - C_Lyso_17 CD2_Lyso_18 1 0.000000e+00 5.066278e-06 ; 0.362013 -5.066278e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 150 + C_Lyso_17 CD1_Lyso_18 1 0.000000e+00 4.055049e-06 ; 0.355358 -4.055049e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 149 + C_Lyso_17 CD2_Lyso_18 1 0.000000e+00 4.055049e-06 ; 0.355358 -4.055049e-06 1.129575e-04 4.896511e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 150 C_Lyso_17 CE1_Lyso_18 1 0.000000e+00 1.633663e-06 ; 0.329430 -1.633663e-06 2.305797e-03 7.895784e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 151 C_Lyso_17 CE2_Lyso_18 1 0.000000e+00 1.633663e-06 ; 0.329430 -1.633663e-06 2.305797e-03 7.895784e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 152 + C_Lyso_17 CZ_Lyso_18 1 0.000000e+00 7.545784e-07 ; 0.308893 -7.545784e-07 0.000000e+00 6.549255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 153 C_Lyso_17 O_Lyso_18 1 0.000000e+00 3.584219e-06 ; 0.351722 -3.584219e-06 9.999657e-01 8.973623e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 156 C_Lyso_17 N_Lyso_19 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.725620e-01 9.393727e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 143 157 C_Lyso_17 CA_Lyso_19 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 5.838487e-03 7.433426e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 158 + C_Lyso_17 CB_Lyso_19 1 0.000000e+00 5.243057e-06 ; 0.363049 -5.243057e-06 0.000000e+00 1.708211e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 159 + C_Lyso_17 CG_Lyso_19 1 0.000000e+00 5.401374e-06 ; 0.363950 -5.401374e-06 0.000000e+00 1.443269e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 160 + C_Lyso_17 CD_Lyso_19 1 0.000000e+00 3.215920e-06 ; 0.348558 -3.215920e-06 0.000000e+00 2.224262e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 161 + C_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.840742e-06 ; 0.344974 -2.840742e-06 0.000000e+00 1.434720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 162 + C_Lyso_17 NZ_Lyso_19 1 0.000000e+00 1.299848e-06 ; 0.323215 -1.299848e-06 0.000000e+00 1.198650e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 143 163 + C_Lyso_17 C_Lyso_19 1 0.000000e+00 1.219523e-06 ; 0.321501 -1.219523e-06 0.000000e+00 1.971105e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 164 + C_Lyso_17 O_Lyso_19 1 0.000000e+00 4.158342e-07 ; 0.293930 -4.158342e-07 0.000000e+00 1.741129e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 165 + C_Lyso_17 CA_Lyso_20 1 0.000000e+00 1.424940e-05 ; 0.394593 -1.424940e-05 0.000000e+00 2.626220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 167 + C_Lyso_17 CB_Lyso_20 1 0.000000e+00 6.645708e-06 ; 0.370293 -6.645708e-06 0.000000e+00 1.988277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 168 C_Lyso_17 CA_Lyso_25 1 4.995057e-03 7.517171e-05 ; 0.496881 8.297865e-02 7.113442e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 207 - C_Lyso_17 CB_Lyso_25 1 0.000000e+00 9.456945e-06 ; 0.381340 -9.456945e-06 5.723750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 143 208 C_Lyso_17 CD1_Lyso_25 1 4.799371e-03 2.458917e-05 ; 0.415202 2.341881e-01 1.305368e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 210 C_Lyso_17 CD2_Lyso_25 1 4.799371e-03 2.458917e-05 ; 0.415202 2.341881e-01 1.305368e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 211 C_Lyso_17 CE1_Lyso_25 1 2.163953e-03 8.219715e-06 ; 0.395004 1.424226e-01 2.232806e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 212 C_Lyso_17 CE2_Lyso_25 1 2.163953e-03 8.219715e-06 ; 0.395004 1.424226e-01 2.232806e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 213 - C_Lyso_17 CZ_Lyso_25 1 0.000000e+00 3.948927e-06 ; 0.354574 -3.948927e-06 4.809500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 214 - C_Lyso_17 N_Lyso_26 1 0.000000e+00 2.068308e-06 ; 0.335971 -2.068308e-06 1.268475e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 143 218 C_Lyso_17 CA_Lyso_26 1 1.398332e-02 2.108096e-04 ; 0.497027 2.318837e-01 1.248748e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 143 219 C_Lyso_17 C_Lyso_26 1 7.639509e-03 4.823410e-05 ; 0.429914 3.024940e-01 4.859184e-01 1.991000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 143 223 C_Lyso_17 O_Lyso_26 1 1.647411e-03 1.995928e-06 ; 0.326505 3.399377e-01 9.988013e-01 2.498250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 143 224 @@ -17457,13 +18522,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 CG_Lyso_18 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.950522e-02 3.636555e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 148 O_Lyso_17 CD1_Lyso_18 1 0.000000e+00 2.261509e-06 ; 0.338480 -2.261509e-06 4.420505e-03 1.950751e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 149 O_Lyso_17 CD2_Lyso_18 1 0.000000e+00 2.261509e-06 ; 0.338480 -2.261509e-06 4.420505e-03 1.950751e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 150 + O_Lyso_17 CE1_Lyso_18 1 0.000000e+00 6.748242e-07 ; 0.306031 -6.748242e-07 0.000000e+00 3.123356e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 151 + O_Lyso_17 CE2_Lyso_18 1 0.000000e+00 6.748242e-07 ; 0.306031 -6.748242e-07 0.000000e+00 3.123356e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 152 + O_Lyso_17 CZ_Lyso_18 1 0.000000e+00 3.832087e-07 ; 0.291935 -3.832087e-07 0.000000e+00 8.526920e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 153 O_Lyso_17 C_Lyso_18 1 0.000000e+00 1.513716e-05 ; 0.396586 -1.513716e-05 9.997118e-01 9.767663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 155 O_Lyso_17 O_Lyso_18 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.976326e-01 8.511138e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 156 O_Lyso_17 N_Lyso_19 1 0.000000e+00 1.372056e-06 ; 0.324674 -1.372056e-06 1.821895e-03 5.821257e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 144 157 - O_Lyso_17 O_Lyso_19 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 165 - O_Lyso_17 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 170 - O_Lyso_17 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 171 - O_Lyso_17 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 173 + O_Lyso_17 CA_Lyso_19 1 0.000000e+00 4.711177e-06 ; 0.359827 -4.711177e-06 0.000000e+00 4.457230e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 144 158 + O_Lyso_17 CB_Lyso_19 1 0.000000e+00 2.183325e-06 ; 0.337489 -2.183325e-06 0.000000e+00 1.858392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 159 + O_Lyso_17 CG_Lyso_19 1 0.000000e+00 3.601636e-06 ; 0.351864 -3.601636e-06 0.000000e+00 1.755580e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 160 + O_Lyso_17 CD_Lyso_19 1 0.000000e+00 1.929664e-06 ; 0.334034 -1.929664e-06 0.000000e+00 5.582762e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 161 + O_Lyso_17 CE_Lyso_19 1 0.000000e+00 2.671534e-06 ; 0.343213 -2.671534e-06 0.000000e+00 4.024641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 162 + O_Lyso_17 NZ_Lyso_19 1 0.000000e+00 3.012876e-06 ; 0.346669 -3.012876e-06 0.000000e+00 2.716108e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 144 163 + O_Lyso_17 C_Lyso_19 1 0.000000e+00 3.941864e-07 ; 0.292623 -3.941864e-07 0.000000e+00 1.456422e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 164 + O_Lyso_17 O_Lyso_19 1 0.000000e+00 6.062660e-06 ; 0.367470 -6.062660e-06 0.000000e+00 6.200908e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 165 + O_Lyso_17 N_Lyso_20 1 0.000000e+00 5.400406e-07 ; 0.300402 -5.400406e-07 0.000000e+00 3.269290e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 144 166 + O_Lyso_17 CA_Lyso_20 1 0.000000e+00 4.983874e-06 ; 0.361519 -4.983874e-06 0.000000e+00 5.329482e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 144 167 + O_Lyso_17 CB_Lyso_20 1 0.000000e+00 2.261284e-06 ; 0.338477 -2.261284e-06 0.000000e+00 3.198007e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 144 168 + O_Lyso_17 CG_Lyso_20 1 0.000000e+00 9.180504e-07 ; 0.313983 -9.180504e-07 0.000000e+00 2.962610e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 169 + O_Lyso_17 OD1_Lyso_20 1 0.000000e+00 5.064501e-06 ; 0.362002 -5.064501e-06 0.000000e+00 1.172428e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 144 170 + O_Lyso_17 OD2_Lyso_20 1 0.000000e+00 5.064501e-06 ; 0.362002 -5.064501e-06 0.000000e+00 1.172428e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 144 171 + O_Lyso_17 O_Lyso_20 1 0.000000e+00 3.190991e-06 ; 0.348332 -3.190991e-06 0.000000e+00 2.185345e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 173 O_Lyso_17 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 180 O_Lyso_17 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 186 O_Lyso_17 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 187 @@ -17472,7 +18551,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 205 O_Lyso_17 CE1_Lyso_25 1 6.537897e-04 1.222810e-06 ; 0.351011 8.738909e-02 7.743507e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 212 O_Lyso_17 CE2_Lyso_25 1 6.537897e-04 1.222810e-06 ; 0.351011 8.738909e-02 7.743507e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 213 - O_Lyso_17 CZ_Lyso_25 1 0.000000e+00 1.857382e-06 ; 0.332973 -1.857382e-06 4.150000e-07 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 144 214 O_Lyso_17 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 217 O_Lyso_17 O_Lyso_26 1 8.181103e-03 5.299213e-05 ; 0.431751 3.157565e-01 6.271884e-01 4.868750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 224 O_Lyso_17 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 232 @@ -17513,7 +18591,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 427 O_Lyso_17 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 432 O_Lyso_17 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 435 - O_Lyso_17 O_Lyso_56 1 0.000000e+00 3.276781e-06 ; 0.349103 -3.276781e-06 7.879250e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 144 439 + O_Lyso_17 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 439 O_Lyso_17 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 446 O_Lyso_17 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 454 O_Lyso_17 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 144 461 @@ -17657,11 +18735,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_17 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 144 1284 N_Lyso_18 CD1_Lyso_18 1 0.000000e+00 1.673889e-06 ; 0.330099 -1.673889e-06 9.999887e-01 8.217717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 149 N_Lyso_18 CD2_Lyso_18 1 0.000000e+00 1.673889e-06 ; 0.330099 -1.673889e-06 9.999887e-01 8.217717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 150 - N_Lyso_18 CE1_Lyso_18 1 0.000000e+00 1.775345e-06 ; 0.331721 -1.775345e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 151 - N_Lyso_18 CE2_Lyso_18 1 0.000000e+00 1.775345e-06 ; 0.331721 -1.775345e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 152 - N_Lyso_18 CZ_Lyso_18 1 0.000000e+00 2.075789e-06 ; 0.336072 -2.075789e-06 3.402500e-06 1.934052e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 153 + N_Lyso_18 CE1_Lyso_18 1 0.000000e+00 1.337214e-06 ; 0.323979 -1.337214e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 151 + N_Lyso_18 CE2_Lyso_18 1 0.000000e+00 1.337214e-06 ; 0.323979 -1.337214e-06 2.153700e-04 2.371763e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 152 + N_Lyso_18 CZ_Lyso_18 1 0.000000e+00 6.815142e-07 ; 0.306283 -6.815142e-07 3.402500e-06 1.934052e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 153 N_Lyso_18 CA_Lyso_19 1 0.000000e+00 2.184842e-05 ; 0.408901 -2.184842e-05 9.999766e-01 9.999019e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 158 - N_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.538918e-06 ; 0.351349 -3.538918e-06 3.835925e-04 1.064705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 160 + N_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.077365e-06 ; 0.347281 -3.077365e-06 0.000000e+00 2.138587e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 159 + N_Lyso_18 CG_Lyso_19 1 0.000000e+00 2.795311e-06 ; 0.344511 -2.795311e-06 3.835925e-04 1.064705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 160 + N_Lyso_18 CD_Lyso_19 1 0.000000e+00 4.395403e-06 ; 0.357753 -4.395403e-06 0.000000e+00 5.183437e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 161 + N_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.917284e-06 ; 0.354336 -3.917284e-06 0.000000e+00 2.213417e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 162 + N_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.603605e-06 ; 0.328921 -1.603605e-06 0.000000e+00 2.187132e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 145 163 + N_Lyso_18 C_Lyso_19 1 0.000000e+00 8.801639e-07 ; 0.312882 -8.801639e-07 0.000000e+00 4.492925e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 164 + N_Lyso_18 O_Lyso_19 1 0.000000e+00 2.351564e-07 ; 0.280294 -2.351564e-07 0.000000e+00 1.972774e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 145 165 + N_Lyso_18 N_Lyso_20 1 0.000000e+00 9.973845e-07 ; 0.316159 -9.973845e-07 0.000000e+00 3.588877e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 145 166 + N_Lyso_18 CA_Lyso_20 1 0.000000e+00 8.088751e-06 ; 0.376406 -8.088751e-06 0.000000e+00 2.245632e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 167 N_Lyso_18 CA_Lyso_25 1 1.189959e-02 1.278747e-04 ; 0.469759 2.768342e-01 2.965686e-01 1.621000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 207 N_Lyso_18 CD1_Lyso_25 1 3.562097e-03 1.359272e-05 ; 0.395306 2.333701e-01 1.284982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 210 N_Lyso_18 CD2_Lyso_25 1 3.562097e-03 1.359272e-05 ; 0.395306 2.333701e-01 1.284982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 211 @@ -17674,13 +18760,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_18 CG2_Lyso_26 1 1.925476e-03 1.183755e-05 ; 0.428010 7.829871e-02 6.500842e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 222 N_Lyso_18 C_Lyso_26 1 3.167347e-03 7.378680e-06 ; 0.364094 3.399011e-01 9.980987e-01 2.499000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 145 223 N_Lyso_18 O_Lyso_26 1 3.799669e-04 1.061580e-07 ; 0.255683 3.400000e-01 1.000000e+00 2.501500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 145 224 - N_Lyso_18 N_Lyso_27 1 0.000000e+00 9.608343e-07 ; 0.315177 -9.608343e-07 7.602375e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 145 225 N_Lyso_18 CA_Lyso_27 1 1.204975e-02 1.104396e-04 ; 0.457465 3.286786e-01 8.042436e-01 2.500500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 226 N_Lyso_18 CB_Lyso_27 1 1.056555e-02 1.138597e-04 ; 0.469980 2.451063e-01 1.610558e-01 1.068000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 145 227 N_Lyso_18 CG1_Lyso_27 1 3.646443e-03 2.745333e-05 ; 0.442712 1.210832e-01 1.480875e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 145 228 N_Lyso_18 CD_Lyso_27 1 5.367542e-03 3.148366e-05 ; 0.424670 2.287735e-01 1.176206e-01 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 230 - N_Lyso_18 CD1_Lyso_33 1 0.000000e+00 5.648814e-06 ; 0.365311 -5.648814e-06 1.407500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 271 - N_Lyso_18 CD2_Lyso_33 1 0.000000e+00 5.648814e-06 ; 0.365311 -5.648814e-06 1.407500e-06 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 145 272 CA_Lyso_18 CE1_Lyso_18 1 0.000000e+00 2.107546e-05 ; 0.407676 -2.107546e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 151 CA_Lyso_18 CE2_Lyso_18 1 0.000000e+00 2.107546e-05 ; 0.407676 -2.107546e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 152 CA_Lyso_18 CZ_Lyso_18 1 0.000000e+00 1.815402e-05 ; 0.402638 -1.815402e-05 9.999433e-01 9.995743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 153 @@ -17688,13 +18771,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.003191e-05 ; 0.419887 -3.003191e-05 9.759274e-01 8.586322e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 160 CA_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.049014e-04 ; 0.466013 -1.049014e-04 1.861814e-01 2.834297e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 161 CA_Lyso_18 CE_Lyso_19 1 0.000000e+00 1.597075e-04 ; 0.482626 -1.597075e-04 1.348434e-02 7.058289e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 162 - CA_Lyso_18 NZ_Lyso_19 1 0.000000e+00 8.864440e-06 ; 0.379290 -8.864440e-06 7.881200e-04 2.861714e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 146 163 + CA_Lyso_18 NZ_Lyso_19 1 0.000000e+00 7.661330e-06 ; 0.374707 -7.661330e-06 7.881200e-04 2.861714e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 146 163 CA_Lyso_18 C_Lyso_19 1 0.000000e+00 1.362956e-05 ; 0.393134 -1.362956e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 164 CA_Lyso_18 O_Lyso_19 1 0.000000e+00 7.937616e-06 ; 0.375815 -7.937616e-06 9.460541e-01 7.141818e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 165 CA_Lyso_18 N_Lyso_20 1 0.000000e+00 4.529452e-05 ; 0.434514 -4.529452e-05 1.816904e-01 4.138067e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 166 CA_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.877949e-04 ; 0.519657 -3.877949e-04 1.147066e-01 3.857885e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 167 - CA_Lyso_18 CB_Lyso_20 1 0.000000e+00 5.060943e-05 ; 0.438550 -5.060943e-05 4.175000e-06 8.075265e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 168 - CA_Lyso_18 O_Lyso_24 1 0.000000e+00 6.112188e-06 ; 0.367719 -6.112188e-06 6.587250e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 205 + CA_Lyso_18 CB_Lyso_20 1 0.000000e+00 2.219279e-05 ; 0.409434 -2.219279e-05 4.175000e-06 8.075265e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 168 + CA_Lyso_18 CG_Lyso_20 1 0.000000e+00 7.702836e-06 ; 0.374876 -7.702836e-06 0.000000e+00 3.778651e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 169 + CA_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.298046e-06 ; 0.338933 -2.298046e-06 0.000000e+00 2.392648e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 146 170 + CA_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.298046e-06 ; 0.338933 -2.298046e-06 0.000000e+00 2.392648e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 146 171 + CA_Lyso_18 C_Lyso_20 1 0.000000e+00 5.542978e-06 ; 0.364736 -5.542978e-06 0.000000e+00 1.558625e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 172 + CA_Lyso_18 O_Lyso_20 1 0.000000e+00 2.248906e-06 ; 0.338323 -2.248906e-06 0.000000e+00 2.432429e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 173 + CA_Lyso_18 N_Lyso_21 1 0.000000e+00 7.714222e-06 ; 0.374922 -7.714222e-06 0.000000e+00 1.625000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 174 + CA_Lyso_18 CA_Lyso_21 1 0.000000e+00 2.123794e-05 ; 0.407937 -2.123794e-05 0.000000e+00 7.458792e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 175 + CA_Lyso_18 CB_Lyso_21 1 0.000000e+00 3.067056e-05 ; 0.420623 -3.067056e-05 0.000000e+00 1.063779e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 176 + CA_Lyso_18 OG1_Lyso_21 1 0.000000e+00 6.795110e-06 ; 0.370979 -6.795110e-06 0.000000e+00 4.824157e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 146 177 + CA_Lyso_18 CG2_Lyso_21 1 0.000000e+00 1.496810e-05 ; 0.396215 -1.496810e-05 0.000000e+00 7.643292e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 178 CA_Lyso_18 CA_Lyso_25 1 2.145528e-02 3.384771e-04 ; 0.500802 3.400000e-01 1.000000e+00 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 207 CA_Lyso_18 CB_Lyso_25 1 2.513723e-02 5.521018e-04 ; 0.529197 2.861248e-01 3.546228e-01 6.985000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 208 CA_Lyso_18 CG_Lyso_25 1 7.794826e-03 1.081267e-04 ; 0.490179 1.404817e-01 2.150954e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 209 @@ -17702,7 +18794,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 CD2_Lyso_25 1 9.984446e-03 7.447739e-05 ; 0.442028 3.346289e-01 9.018079e-01 2.524250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 211 CA_Lyso_18 CE1_Lyso_25 1 1.116133e-02 1.057930e-04 ; 0.460034 2.943845e-01 4.157118e-01 4.049000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 212 CA_Lyso_18 CE2_Lyso_25 1 1.116133e-02 1.057930e-04 ; 0.460034 2.943845e-01 4.157118e-01 4.049000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 213 - CA_Lyso_18 CZ_Lyso_25 1 0.000000e+00 1.377735e-05 ; 0.393487 -1.377735e-05 1.001595e-03 1.105725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 214 CA_Lyso_18 C_Lyso_25 1 1.483497e-02 2.266652e-04 ; 0.498138 2.427329e-01 1.538657e-01 9.250000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 146 216 CA_Lyso_18 N_Lyso_26 1 8.706986e-03 5.574598e-05 ; 0.430914 3.399869e-01 9.997472e-01 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 146 218 CA_Lyso_18 CA_Lyso_26 1 1.558040e-02 1.784919e-04 ; 0.474796 3.399999e-01 9.999977e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 219 @@ -17713,22 +18804,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_18 O_Lyso_26 1 2.160347e-03 3.431690e-06 ; 0.341584 3.400000e-01 1.000000e+00 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 146 224 CA_Lyso_18 CA_Lyso_27 1 3.629109e-02 9.818236e-04 ; 0.547905 3.353564e-01 9.145216e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 226 CA_Lyso_18 CB_Lyso_27 1 2.671308e-02 9.101458e-04 ; 0.569374 1.960094e-01 6.261450e-02 2.520250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 146 227 - CA_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.204212e-05 ; 0.422160 -3.204212e-05 1.374752e-03 4.462750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 146 228 CA_Lyso_18 CD_Lyso_27 1 1.076040e-02 2.180419e-04 ; 0.522138 1.327569e-01 1.853853e-02 1.401350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 230 - CA_Lyso_18 CD1_Lyso_39 1 0.000000e+00 2.406552e-05 ; 0.412208 -2.406552e-05 1.316482e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 314 - CA_Lyso_18 CD2_Lyso_39 1 0.000000e+00 2.406552e-05 ; 0.412208 -2.406552e-05 1.316482e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 146 315 CB_Lyso_18 CZ_Lyso_18 1 0.000000e+00 7.074303e-06 ; 0.372226 -7.074303e-06 9.999984e-01 9.999984e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 153 CB_Lyso_18 CA_Lyso_19 1 0.000000e+00 1.528594e-05 ; 0.396909 -1.528594e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 158 CB_Lyso_18 CB_Lyso_19 1 0.000000e+00 2.287150e-05 ; 0.410464 -2.287150e-05 9.552475e-01 5.214128e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 159 CB_Lyso_18 CG_Lyso_19 1 0.000000e+00 1.123405e-04 ; 0.468682 -1.123405e-04 8.812956e-02 1.455205e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 160 - CB_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.550049e-05 ; 0.397370 -1.550049e-05 9.960250e-05 2.599255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 161 + CB_Lyso_18 CD_Lyso_19 1 0.000000e+00 9.195553e-06 ; 0.380450 -9.195553e-06 9.960250e-05 2.599255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 161 + CB_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.493254e-06 ; 0.374015 -7.493254e-06 0.000000e+00 1.318628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 162 + CB_Lyso_18 NZ_Lyso_19 1 0.000000e+00 4.104533e-06 ; 0.355718 -4.104533e-06 0.000000e+00 8.455047e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 147 163 CB_Lyso_18 C_Lyso_19 1 0.000000e+00 3.653993e-06 ; 0.352288 -3.653993e-06 9.984503e-01 5.581296e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 164 CB_Lyso_18 O_Lyso_19 1 0.000000e+00 3.537849e-06 ; 0.351341 -3.537849e-06 8.359263e-01 2.276399e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 165 CB_Lyso_18 N_Lyso_20 1 0.000000e+00 3.638456e-05 ; 0.426655 -3.638456e-05 1.815412e-02 8.908069e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 166 CB_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.610312e-04 ; 0.482958 -1.610312e-04 5.731400e-02 1.198614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 167 - CB_Lyso_18 CD1_Lyso_25 1 0.000000e+00 9.601914e-06 ; 0.381824 -9.601914e-06 4.927750e-05 8.155750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 210 - CB_Lyso_18 CD2_Lyso_25 1 0.000000e+00 9.601914e-06 ; 0.381824 -9.601914e-06 4.927750e-05 8.155750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 211 - CB_Lyso_18 N_Lyso_26 1 0.000000e+00 5.166219e-06 ; 0.362603 -5.166219e-06 1.015900e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 218 + CB_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.202550e-05 ; 0.389053 -1.202550e-05 0.000000e+00 5.108414e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 168 + CB_Lyso_18 CG_Lyso_20 1 0.000000e+00 4.722574e-06 ; 0.359900 -4.722574e-06 0.000000e+00 3.454517e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 169 + CB_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.182512e-06 ; 0.337479 -2.182512e-06 0.000000e+00 2.480595e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 170 + CB_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.182512e-06 ; 0.337479 -2.182512e-06 0.000000e+00 2.480595e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 171 + CB_Lyso_18 C_Lyso_20 1 0.000000e+00 3.198042e-06 ; 0.348396 -3.198042e-06 0.000000e+00 1.980202e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 172 + CB_Lyso_18 O_Lyso_20 1 0.000000e+00 2.194846e-06 ; 0.337637 -2.194846e-06 0.000000e+00 2.993965e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 173 + CB_Lyso_18 N_Lyso_21 1 0.000000e+00 3.871655e-06 ; 0.353990 -3.871655e-06 0.000000e+00 2.040775e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 147 174 + CB_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.300130e-05 ; 0.391591 -1.300130e-05 0.000000e+00 9.922930e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 175 + CB_Lyso_18 CB_Lyso_21 1 0.000000e+00 2.308746e-05 ; 0.410785 -2.308746e-05 0.000000e+00 1.079751e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 176 + CB_Lyso_18 OG1_Lyso_21 1 0.000000e+00 3.332773e-06 ; 0.349597 -3.332773e-06 0.000000e+00 5.239802e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 147 177 + CB_Lyso_18 CG2_Lyso_21 1 0.000000e+00 1.699143e-05 ; 0.400423 -1.699143e-05 0.000000e+00 8.336360e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 147 178 + CB_Lyso_18 CG_Lyso_22 1 0.000000e+00 1.752990e-05 ; 0.401466 -1.752990e-05 0.000000e+00 3.495077e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 184 + CB_Lyso_18 CD_Lyso_22 1 0.000000e+00 6.924807e-06 ; 0.371564 -6.924807e-06 0.000000e+00 2.652642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 185 + CB_Lyso_18 OE1_Lyso_22 1 0.000000e+00 1.686519e-06 ; 0.330306 -1.686519e-06 0.000000e+00 1.795460e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 186 + CB_Lyso_18 OE2_Lyso_22 1 0.000000e+00 1.686519e-06 ; 0.330306 -1.686519e-06 0.000000e+00 1.795460e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 147 187 CB_Lyso_18 CA_Lyso_26 1 2.498697e-02 4.646713e-04 ; 0.514721 3.359087e-01 9.242923e-01 6.706750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 219 CB_Lyso_18 CB_Lyso_26 1 2.053996e-02 3.177693e-04 ; 0.499174 3.319153e-01 8.559269e-01 1.328550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 220 CB_Lyso_18 OG1_Lyso_26 1 5.206187e-03 2.280327e-05 ; 0.404495 2.971546e-01 4.384724e-01 2.963750e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 147 221 @@ -17736,19 +18838,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_18 C_Lyso_26 1 1.183210e-02 1.092723e-04 ; 0.458045 3.202976e-01 6.844588e-01 2.266000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 147 223 CB_Lyso_18 O_Lyso_26 1 4.308877e-03 1.369346e-05 ; 0.383435 3.389651e-01 9.802831e-01 2.497250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 147 224 CB_Lyso_18 CA_Lyso_27 1 2.555787e-02 5.583139e-04 ; 0.528720 2.924898e-01 4.008288e-01 4.359750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 226 - CB_Lyso_18 CB_Lyso_27 1 0.000000e+00 4.809045e-05 ; 0.436688 -4.809045e-05 5.068750e-05 3.088500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 147 227 - CB_Lyso_18 CG1_Lyso_27 1 0.000000e+00 3.239830e-05 ; 0.422549 -3.239830e-05 1.090000e-06 2.818500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 147 228 - CB_Lyso_18 CD_Lyso_27 1 0.000000e+00 1.695731e-05 ; 0.400356 -1.695731e-05 6.568500e-05 1.784975e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 147 230 CG_Lyso_18 OH_Lyso_18 1 0.000000e+00 1.332955e-06 ; 0.323893 -1.332955e-06 9.999937e-01 1.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 154 CG_Lyso_18 O_Lyso_18 1 0.000000e+00 3.288372e-06 ; 0.349206 -3.288372e-06 1.000000e+00 7.054708e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 156 CG_Lyso_18 N_Lyso_19 1 0.000000e+00 1.390889e-06 ; 0.325043 -1.390889e-06 1.000000e+00 8.488472e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 157 CG_Lyso_18 CA_Lyso_19 1 0.000000e+00 6.664231e-06 ; 0.370379 -6.664231e-06 9.999951e-01 5.029117e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 158 - CG_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.877887e-06 ; 0.366523 -5.877887e-06 2.183600e-04 4.943348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 159 + CG_Lyso_18 CB_Lyso_19 1 0.000000e+00 4.051161e-06 ; 0.355330 -4.051161e-06 2.183600e-04 4.943348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 159 + CG_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.927800e-06 ; 0.354415 -3.927800e-06 0.000000e+00 3.010913e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 160 + CG_Lyso_18 CD_Lyso_19 1 0.000000e+00 7.490847e-06 ; 0.374005 -7.490847e-06 0.000000e+00 4.759927e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 161 + CG_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.022067e-06 ; 0.371996 -7.022067e-06 0.000000e+00 2.932980e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 162 + CG_Lyso_18 NZ_Lyso_19 1 0.000000e+00 2.747147e-06 ; 0.344012 -2.747147e-06 0.000000e+00 2.101292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 148 163 CG_Lyso_18 C_Lyso_19 1 1.829779e-03 7.924257e-06 ; 0.403732 1.056279e-01 9.551484e-01 1.251242e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 148 164 CG_Lyso_18 O_Lyso_19 1 1.009446e-03 3.005435e-06 ; 0.379289 8.476146e-02 5.465136e-01 1.069675e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 165 CG_Lyso_18 N_Lyso_20 1 1.536608e-03 7.219998e-06 ; 0.409257 8.175773e-02 2.954086e-02 6.125987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 166 CG_Lyso_18 CA_Lyso_20 1 5.444851e-03 7.092272e-05 ; 0.485065 1.045025e-01 1.363912e-01 1.825837e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 167 CG_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.641224e-06 ; 0.329557 -1.641224e-06 3.443737e-03 9.476112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 148 168 + CG_Lyso_18 CG_Lyso_20 1 0.000000e+00 8.085672e-07 ; 0.310677 -8.085672e-07 0.000000e+00 6.364937e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 148 169 + CG_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.331083e-07 ; 0.288546 -3.331083e-07 0.000000e+00 7.096730e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 148 170 + CG_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.331083e-07 ; 0.288546 -3.331083e-07 0.000000e+00 7.096730e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 148 171 + CG_Lyso_18 O_Lyso_20 1 0.000000e+00 9.622933e-07 ; 0.315217 -9.622933e-07 0.000000e+00 4.204290e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 173 + CG_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.428904e-05 ; 0.394685 -1.428904e-05 0.000000e+00 2.678927e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 176 + CG_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.150489e-06 ; 0.319944 -1.150489e-06 0.000000e+00 1.513035e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 177 + CG_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.234888e-06 ; 0.363002 -5.234888e-06 0.000000e+00 2.914115e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 148 178 CG_Lyso_18 CA_Lyso_26 1 1.056250e-02 8.208872e-05 ; 0.445061 3.397738e-01 9.956564e-01 4.997750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 219 CG_Lyso_18 CB_Lyso_26 1 6.030428e-03 2.674751e-05 ; 0.405343 3.399013e-01 9.981028e-01 4.998000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 220 CG_Lyso_18 OG1_Lyso_26 1 1.142559e-03 1.027683e-06 ; 0.310692 3.175689e-01 6.494475e-01 2.474000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 148 221 @@ -17757,21 +18867,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_18 O_Lyso_26 1 1.786624e-03 2.350286e-06 ; 0.331015 3.395357e-01 9.911056e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 148 224 CG_Lyso_18 N_Lyso_27 1 3.481804e-03 1.749768e-05 ; 0.413869 1.732082e-01 4.037619e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 148 225 CG_Lyso_18 CA_Lyso_27 1 1.328199e-02 1.310680e-04 ; 0.463133 3.364883e-01 9.346584e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 148 226 - CG_Lyso_18 CD_Lyso_27 1 0.000000e+00 5.841441e-06 ; 0.366334 -5.841441e-06 3.076725e-04 6.509750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 148 230 CD1_Lyso_18 C_Lyso_18 1 0.000000e+00 2.288028e-06 ; 0.338809 -2.288028e-06 1.000000e+00 9.007499e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 155 CD1_Lyso_18 O_Lyso_18 1 0.000000e+00 1.001977e-05 ; 0.383182 -1.001977e-05 8.720631e-01 2.929000e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 156 CD1_Lyso_18 N_Lyso_19 1 0.000000e+00 1.774940e-06 ; 0.331715 -1.774940e-06 9.998507e-01 3.970745e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 157 CD1_Lyso_18 CA_Lyso_19 1 0.000000e+00 3.634536e-06 ; 0.352131 -3.634536e-06 1.000000e+00 3.166443e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 158 - CD1_Lyso_18 CB_Lyso_19 1 0.000000e+00 6.970629e-05 ; 0.450408 -6.970629e-05 6.251815e-02 5.369639e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 159 + CD1_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.324653e-06 ; 0.363517 -5.324653e-06 0.000000e+00 5.119078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 159 + CD1_Lyso_18 CG_Lyso_19 1 0.000000e+00 6.345388e-06 ; 0.368868 -6.345388e-06 0.000000e+00 3.116914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 160 + CD1_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.824954e-06 ; 0.353633 -3.824954e-06 0.000000e+00 1.110626e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 161 + CD1_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.020140e-06 ; 0.355102 -4.020140e-06 0.000000e+00 7.109750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 162 + CD1_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.038900e-06 ; 0.346918 -3.038900e-06 0.000000e+00 4.381752e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 149 163 CD1_Lyso_18 C_Lyso_19 1 5.760148e-04 7.408316e-07 ; 0.329772 1.119664e-01 9.991385e-01 1.158578e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 164 CD1_Lyso_18 O_Lyso_19 1 3.169278e-04 2.182089e-07 ; 0.297157 1.150769e-01 9.874658e-01 1.078519e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 165 CD1_Lyso_18 N_Lyso_20 1 1.685355e-03 3.720082e-06 ; 0.360836 1.908844e-01 7.847000e-01 1.992910e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 166 CD1_Lyso_18 CA_Lyso_20 1 2.811627e-03 1.318640e-05 ; 0.409130 1.498750e-01 9.447415e-01 5.282161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 167 CD1_Lyso_18 CB_Lyso_20 1 2.974896e-03 1.626766e-05 ; 0.419735 1.360061e-01 2.876111e-01 2.099937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 168 - CD1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.251226e-05 ; 0.390341 -1.251226e-05 1.002455e-02 1.985918e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 169 - CD1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 170 - CD1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 171 - CD1_Lyso_18 C_Lyso_20 1 0.000000e+00 3.797450e-06 ; 0.353420 -3.797450e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 172 + CD1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.694269e-06 ; 0.330432 -1.694269e-06 0.000000e+00 1.893373e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 169 + CD1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 170 + CD1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 171 + CD1_Lyso_18 C_Lyso_20 1 0.000000e+00 2.892270e-06 ; 0.345491 -2.892270e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 172 + CD1_Lyso_18 O_Lyso_20 1 0.000000e+00 1.396149e-06 ; 0.325145 -1.396149e-06 0.000000e+00 6.925625e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 173 + CD1_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.378700e-05 ; 0.393510 -1.378700e-05 0.000000e+00 2.082895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 175 + CD1_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.500541e-05 ; 0.396297 -1.500541e-05 0.000000e+00 3.836310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 176 + CD1_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.205602e-06 ; 0.321194 -1.205602e-06 0.000000e+00 2.074807e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 149 177 + CD1_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.574238e-06 ; 0.364907 -5.574238e-06 0.000000e+00 4.661500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 149 178 + CD1_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.603099e-06 ; 0.370094 -6.603099e-06 0.000000e+00 1.902667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 184 + CD1_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.762734e-06 ; 0.344174 -2.762734e-06 0.000000e+00 2.178372e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 185 + CD1_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 186 + CD1_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 149 187 CD1_Lyso_18 N_Lyso_26 1 3.054780e-03 1.593594e-05 ; 0.416453 1.463936e-01 2.410111e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 218 CD1_Lyso_18 CA_Lyso_26 1 6.265179e-03 2.886514e-05 ; 0.407918 3.399643e-01 9.993131e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 219 CD1_Lyso_18 CB_Lyso_26 1 3.936762e-03 1.140140e-05 ; 0.377546 3.398289e-01 9.967121e-01 1.756650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 149 220 @@ -17787,23 +18909,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_18 C_Lyso_27 1 5.313100e-03 2.090393e-05 ; 0.397326 3.376045e-01 9.549500e-01 2.497500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 231 CD1_Lyso_18 N_Lyso_28 1 4.983632e-03 2.128496e-05 ; 0.402798 2.917152e-01 3.948982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 149 233 CD1_Lyso_18 CA_Lyso_28 1 5.508098e-03 5.884810e-05 ; 0.469305 1.288875e-01 1.720833e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 234 - CD1_Lyso_18 C_Lyso_28 1 0.000000e+00 3.250420e-06 ; 0.348868 -3.250420e-06 2.791725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 149 235 CD1_Lyso_18 O_Lyso_28 1 1.625020e-03 5.814931e-06 ; 0.391094 1.135306e-01 1.280564e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 149 236 - CD1_Lyso_18 CA_Lyso_30 1 0.000000e+00 7.289363e-06 ; 0.373156 -7.289363e-06 5.370850e-04 1.329000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 149 246 CD2_Lyso_18 C_Lyso_18 1 0.000000e+00 2.288028e-06 ; 0.338809 -2.288028e-06 1.000000e+00 9.007499e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 155 CD2_Lyso_18 O_Lyso_18 1 0.000000e+00 1.001977e-05 ; 0.383182 -1.001977e-05 8.720631e-01 2.929000e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 156 CD2_Lyso_18 N_Lyso_19 1 0.000000e+00 1.774940e-06 ; 0.331715 -1.774940e-06 9.998507e-01 3.970745e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 157 CD2_Lyso_18 CA_Lyso_19 1 0.000000e+00 3.634536e-06 ; 0.352131 -3.634536e-06 1.000000e+00 3.166443e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 158 - CD2_Lyso_18 CB_Lyso_19 1 0.000000e+00 6.970629e-05 ; 0.450408 -6.970629e-05 6.251815e-02 5.369639e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 159 + CD2_Lyso_18 CB_Lyso_19 1 0.000000e+00 5.324653e-06 ; 0.363517 -5.324653e-06 0.000000e+00 5.119078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 159 + CD2_Lyso_18 CG_Lyso_19 1 0.000000e+00 6.345388e-06 ; 0.368868 -6.345388e-06 0.000000e+00 3.116914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 160 + CD2_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.824954e-06 ; 0.353633 -3.824954e-06 0.000000e+00 1.110626e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 161 + CD2_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.020140e-06 ; 0.355102 -4.020140e-06 0.000000e+00 7.109750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 162 + CD2_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.038900e-06 ; 0.346918 -3.038900e-06 0.000000e+00 4.381752e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 150 163 CD2_Lyso_18 C_Lyso_19 1 5.760148e-04 7.408316e-07 ; 0.329772 1.119664e-01 9.991385e-01 1.158578e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 164 CD2_Lyso_18 O_Lyso_19 1 3.169278e-04 2.182089e-07 ; 0.297157 1.150769e-01 9.874658e-01 1.078519e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 165 CD2_Lyso_18 N_Lyso_20 1 1.685355e-03 3.720082e-06 ; 0.360836 1.908844e-01 7.847000e-01 1.992910e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 166 CD2_Lyso_18 CA_Lyso_20 1 2.811627e-03 1.318640e-05 ; 0.409130 1.498750e-01 9.447415e-01 5.282161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 167 CD2_Lyso_18 CB_Lyso_20 1 2.974896e-03 1.626766e-05 ; 0.419735 1.360061e-01 2.876111e-01 2.099937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 168 - CD2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.251226e-05 ; 0.390341 -1.251226e-05 1.002455e-02 1.985918e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 169 - CD2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 170 - CD2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.308242e-06 ; 0.323388 -1.308242e-06 5.059250e-04 1.532661e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 171 - CD2_Lyso_18 C_Lyso_20 1 0.000000e+00 3.797450e-06 ; 0.353420 -3.797450e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 172 + CD2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.694269e-06 ; 0.330432 -1.694269e-06 0.000000e+00 1.893373e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 169 + CD2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 170 + CD2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.769634e-07 ; 0.315614 -9.769634e-07 0.000000e+00 1.521254e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 171 + CD2_Lyso_18 C_Lyso_20 1 0.000000e+00 2.892270e-06 ; 0.345491 -2.892270e-06 1.475275e-04 3.018365e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 172 + CD2_Lyso_18 O_Lyso_20 1 0.000000e+00 1.396149e-06 ; 0.325145 -1.396149e-06 0.000000e+00 6.925625e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 173 + CD2_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.378700e-05 ; 0.393510 -1.378700e-05 0.000000e+00 2.082895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 175 + CD2_Lyso_18 CB_Lyso_21 1 0.000000e+00 1.500541e-05 ; 0.396297 -1.500541e-05 0.000000e+00 3.836310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 176 + CD2_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.205602e-06 ; 0.321194 -1.205602e-06 0.000000e+00 2.074807e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 150 177 + CD2_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.574238e-06 ; 0.364907 -5.574238e-06 0.000000e+00 4.661500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 150 178 + CD2_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.603099e-06 ; 0.370094 -6.603099e-06 0.000000e+00 1.902667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 184 + CD2_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.762734e-06 ; 0.344174 -2.762734e-06 0.000000e+00 2.178372e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 185 + CD2_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 186 + CD2_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.891395e-07 ; 0.306567 -6.891395e-07 0.000000e+00 1.747475e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 150 187 CD2_Lyso_18 N_Lyso_26 1 3.054780e-03 1.593594e-05 ; 0.416453 1.463936e-01 2.410111e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 218 CD2_Lyso_18 CA_Lyso_26 1 6.265179e-03 2.886514e-05 ; 0.407918 3.399643e-01 9.993131e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 219 CD2_Lyso_18 CB_Lyso_26 1 3.936762e-03 1.140140e-05 ; 0.377546 3.398289e-01 9.967121e-01 1.756650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 150 220 @@ -17819,23 +18952,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_18 C_Lyso_27 1 5.313100e-03 2.090393e-05 ; 0.397326 3.376045e-01 9.549500e-01 2.497500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 231 CD2_Lyso_18 N_Lyso_28 1 4.983632e-03 2.128496e-05 ; 0.402798 2.917152e-01 3.948982e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 150 233 CD2_Lyso_18 CA_Lyso_28 1 5.508098e-03 5.884810e-05 ; 0.469305 1.288875e-01 1.720833e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 234 - CD2_Lyso_18 C_Lyso_28 1 0.000000e+00 3.250420e-06 ; 0.348868 -3.250420e-06 2.791725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 150 235 CD2_Lyso_18 O_Lyso_28 1 1.625020e-03 5.814931e-06 ; 0.391094 1.135306e-01 1.280564e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 150 236 - CD2_Lyso_18 CA_Lyso_30 1 0.000000e+00 7.289363e-06 ; 0.373156 -7.289363e-06 5.370850e-04 1.329000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 150 246 CE1_Lyso_18 C_Lyso_18 1 1.326368e-03 6.237365e-06 ; 0.409314 7.051263e-02 9.312012e-01 2.397571e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 155 CE1_Lyso_18 O_Lyso_18 1 0.000000e+00 3.159857e-06 ; 0.348048 -3.159857e-06 6.676662e-02 7.454621e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 156 CE1_Lyso_18 N_Lyso_19 1 1.273400e-03 5.005231e-06 ; 0.397262 8.099270e-02 4.783089e-01 1.006595e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 157 CE1_Lyso_18 CA_Lyso_19 1 3.315327e-03 2.637482e-05 ; 0.446797 1.041845e-01 9.438059e-01 1.271205e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 158 + CE1_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.497285e-06 ; 0.351003 -3.497285e-06 0.000000e+00 1.903547e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 159 + CE1_Lyso_18 CG_Lyso_19 1 0.000000e+00 5.609716e-06 ; 0.365100 -5.609716e-06 0.000000e+00 1.583636e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 160 + CE1_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.891691e-06 ; 0.354143 -3.891691e-06 0.000000e+00 8.023647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 161 + CE1_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.296425e-06 ; 0.357075 -4.296425e-06 0.000000e+00 7.781150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 162 + CE1_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.052291e-06 ; 0.347045 -3.052291e-06 0.000000e+00 4.532077e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 151 163 CE1_Lyso_18 C_Lyso_19 1 1.653635e-03 4.653606e-06 ; 0.375744 1.469027e-01 9.375361e-01 5.550428e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 164 CE1_Lyso_18 O_Lyso_19 1 6.969125e-04 1.028821e-06 ; 0.337438 1.180203e-01 7.848508e-01 8.100180e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 165 CE1_Lyso_18 N_Lyso_20 1 2.135397e-03 5.372700e-06 ; 0.368796 2.121801e-01 5.456425e-01 9.198670e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 166 CE1_Lyso_18 CA_Lyso_20 1 2.269274e-03 8.338817e-06 ; 0.392828 1.543866e-01 9.433275e-01 4.835686e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 167 CE1_Lyso_18 CB_Lyso_20 1 2.055233e-03 6.316484e-06 ; 0.381302 1.671809e-01 5.303482e-01 2.125372e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 168 CE1_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.912531e-06 ; 0.333785 -1.912531e-06 3.758936e-02 2.376470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 169 - CE1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 170 - CE1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 171 - CE1_Lyso_18 C_Lyso_20 1 0.000000e+00 3.060628e-06 ; 0.347124 -3.060628e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 172 - CE1_Lyso_18 N_Lyso_26 1 0.000000e+00 1.595035e-06 ; 0.328774 -1.595035e-06 9.884050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 218 + CE1_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 170 + CE1_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 171 + CE1_Lyso_18 C_Lyso_20 1 0.000000e+00 2.953927e-06 ; 0.346099 -2.953927e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 172 + CE1_Lyso_18 O_Lyso_20 1 0.000000e+00 2.132214e-06 ; 0.336824 -2.132214e-06 0.000000e+00 6.658100e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 173 + CE1_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.505970e-05 ; 0.396416 -1.505970e-05 0.000000e+00 3.942142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 175 + CE1_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.580894e-06 ; 0.364943 -5.580894e-06 0.000000e+00 7.355400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 176 + CE1_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.293611e-06 ; 0.323085 -1.293611e-06 0.000000e+00 3.435260e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 151 177 + CE1_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.899753e-06 ; 0.366637 -5.899753e-06 0.000000e+00 8.829065e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 151 178 + CE1_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.840280e-06 ; 0.371184 -6.840280e-06 0.000000e+00 2.430865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 184 + CE1_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.827281e-06 ; 0.344837 -2.827281e-06 0.000000e+00 2.562775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 185 + CE1_Lyso_18 OE1_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 186 + CE1_Lyso_18 OE2_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 151 187 CE1_Lyso_18 CA_Lyso_26 1 5.349258e-03 2.104165e-05 ; 0.397311 3.399752e-01 9.995224e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 219 CE1_Lyso_18 CB_Lyso_26 1 2.142186e-03 3.374241e-06 ; 0.341104 3.399996e-01 9.999924e-01 1.742800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 220 CE1_Lyso_18 OG1_Lyso_26 1 5.207487e-04 2.063827e-07 ; 0.271024 3.284906e-01 8.013395e-01 1.002175e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 151 221 @@ -17853,27 +18997,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_18 CA_Lyso_28 1 8.602013e-03 5.530179e-05 ; 0.431211 3.345038e-01 8.996385e-01 1.725000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 234 CE1_Lyso_18 C_Lyso_28 1 5.490723e-03 2.275705e-05 ; 0.400788 3.311945e-01 8.441365e-01 1.415000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 235 CE1_Lyso_18 O_Lyso_28 1 1.809391e-03 2.451015e-06 ; 0.332636 3.339327e-01 8.898066e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 236 - CE1_Lyso_18 N_Lyso_29 1 0.000000e+00 1.565837e-06 ; 0.328268 -1.565837e-06 1.121872e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 237 CE1_Lyso_18 CA_Lyso_29 1 1.413103e-02 1.828703e-04 ; 0.484538 2.729885e-01 2.754147e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 151 238 - CE1_Lyso_18 O_Lyso_29 1 0.000000e+00 1.148836e-06 ; 0.319905 -1.148836e-06 1.128775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 151 244 CE1_Lyso_18 N_Lyso_30 1 4.451461e-03 1.705342e-05 ; 0.395565 2.904917e-01 3.857094e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 245 CE1_Lyso_18 CA_Lyso_30 1 8.899031e-03 6.307612e-05 ; 0.438282 3.138777e-01 6.049180e-01 3.712250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 151 246 - CE1_Lyso_18 C_Lyso_30 1 0.000000e+00 2.858249e-06 ; 0.345150 -2.858249e-06 7.493550e-04 6.685000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 151 247 - CE1_Lyso_18 N_Lyso_31 1 0.000000e+00 2.637025e-06 ; 0.342841 -2.637025e-06 1.076000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 151 249 CE2_Lyso_18 C_Lyso_18 1 1.326368e-03 6.237365e-06 ; 0.409314 7.051263e-02 9.312012e-01 2.397571e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 155 CE2_Lyso_18 O_Lyso_18 1 0.000000e+00 3.159857e-06 ; 0.348048 -3.159857e-06 6.676662e-02 7.454621e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 156 CE2_Lyso_18 N_Lyso_19 1 1.273400e-03 5.005231e-06 ; 0.397262 8.099270e-02 4.783089e-01 1.006595e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 157 CE2_Lyso_18 CA_Lyso_19 1 3.315327e-03 2.637482e-05 ; 0.446797 1.041845e-01 9.438059e-01 1.271205e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 158 + CE2_Lyso_18 CB_Lyso_19 1 0.000000e+00 3.497285e-06 ; 0.351003 -3.497285e-06 0.000000e+00 1.903547e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 159 + CE2_Lyso_18 CG_Lyso_19 1 0.000000e+00 5.609716e-06 ; 0.365100 -5.609716e-06 0.000000e+00 1.583636e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 160 + CE2_Lyso_18 CD_Lyso_19 1 0.000000e+00 3.891691e-06 ; 0.354143 -3.891691e-06 0.000000e+00 8.023647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 161 + CE2_Lyso_18 CE_Lyso_19 1 0.000000e+00 4.296425e-06 ; 0.357075 -4.296425e-06 0.000000e+00 7.781150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 162 + CE2_Lyso_18 NZ_Lyso_19 1 0.000000e+00 3.052291e-06 ; 0.347045 -3.052291e-06 0.000000e+00 4.532077e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 152 163 CE2_Lyso_18 C_Lyso_19 1 1.653635e-03 4.653606e-06 ; 0.375744 1.469027e-01 9.375361e-01 5.550428e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 164 CE2_Lyso_18 O_Lyso_19 1 6.969125e-04 1.028821e-06 ; 0.337438 1.180203e-01 7.848508e-01 8.100180e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 165 CE2_Lyso_18 N_Lyso_20 1 2.135397e-03 5.372700e-06 ; 0.368796 2.121801e-01 5.456425e-01 9.198670e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 166 CE2_Lyso_18 CA_Lyso_20 1 2.269274e-03 8.338817e-06 ; 0.392828 1.543866e-01 9.433275e-01 4.835686e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 167 CE2_Lyso_18 CB_Lyso_20 1 2.055233e-03 6.316484e-06 ; 0.381302 1.671809e-01 5.303482e-01 2.125372e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 168 CE2_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.912531e-06 ; 0.333785 -1.912531e-06 3.758936e-02 2.376470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 169 - CE2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 170 - CE2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 3.121986e-06 ; 0.347698 -3.121986e-06 1.011881e-02 1.856504e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 171 - CE2_Lyso_18 C_Lyso_20 1 0.000000e+00 3.060628e-06 ; 0.347124 -3.060628e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 172 - CE2_Lyso_18 N_Lyso_26 1 0.000000e+00 1.595035e-06 ; 0.328774 -1.595035e-06 9.884050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 218 + CE2_Lyso_18 OD1_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 170 + CE2_Lyso_18 OD2_Lyso_20 1 0.000000e+00 1.649296e-06 ; 0.329692 -1.649296e-06 0.000000e+00 1.720261e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 171 + CE2_Lyso_18 C_Lyso_20 1 0.000000e+00 2.953927e-06 ; 0.346099 -2.953927e-06 1.101435e-03 3.525252e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 172 + CE2_Lyso_18 O_Lyso_20 1 0.000000e+00 2.132214e-06 ; 0.336824 -2.132214e-06 0.000000e+00 6.658100e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 173 + CE2_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.505970e-05 ; 0.396416 -1.505970e-05 0.000000e+00 3.942142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 175 + CE2_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.580894e-06 ; 0.364943 -5.580894e-06 0.000000e+00 7.355400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 176 + CE2_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.293611e-06 ; 0.323085 -1.293611e-06 0.000000e+00 3.435260e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 152 177 + CE2_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.899753e-06 ; 0.366637 -5.899753e-06 0.000000e+00 8.829065e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 152 178 + CE2_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.840280e-06 ; 0.371184 -6.840280e-06 0.000000e+00 2.430865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 184 + CE2_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.827281e-06 ; 0.344837 -2.827281e-06 0.000000e+00 2.562775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 185 + CE2_Lyso_18 OE1_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 186 + CE2_Lyso_18 OE2_Lyso_22 1 0.000000e+00 7.041223e-07 ; 0.307117 -7.041223e-07 0.000000e+00 2.023055e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 152 187 CE2_Lyso_18 CA_Lyso_26 1 5.349258e-03 2.104165e-05 ; 0.397311 3.399752e-01 9.995224e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 219 CE2_Lyso_18 CB_Lyso_26 1 2.142186e-03 3.374241e-06 ; 0.341104 3.399996e-01 9.999924e-01 1.742800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 220 CE2_Lyso_18 OG1_Lyso_26 1 5.207487e-04 2.063827e-07 ; 0.271024 3.284906e-01 8.013395e-01 1.002175e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 152 221 @@ -17891,17 +19044,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_18 CA_Lyso_28 1 8.602013e-03 5.530179e-05 ; 0.431211 3.345038e-01 8.996385e-01 1.725000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 234 CE2_Lyso_18 C_Lyso_28 1 5.490723e-03 2.275705e-05 ; 0.400788 3.311945e-01 8.441365e-01 1.415000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 235 CE2_Lyso_18 O_Lyso_28 1 1.809391e-03 2.451015e-06 ; 0.332636 3.339327e-01 8.898066e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 236 - CE2_Lyso_18 N_Lyso_29 1 0.000000e+00 1.565837e-06 ; 0.328268 -1.565837e-06 1.121872e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 237 CE2_Lyso_18 CA_Lyso_29 1 1.413103e-02 1.828703e-04 ; 0.484538 2.729885e-01 2.754147e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 152 238 - CE2_Lyso_18 O_Lyso_29 1 0.000000e+00 1.148836e-06 ; 0.319905 -1.148836e-06 1.128775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 152 244 CE2_Lyso_18 N_Lyso_30 1 4.451461e-03 1.705342e-05 ; 0.395565 2.904917e-01 3.857094e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 245 CE2_Lyso_18 CA_Lyso_30 1 8.899031e-03 6.307612e-05 ; 0.438282 3.138777e-01 6.049180e-01 3.712250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 152 246 - CE2_Lyso_18 C_Lyso_30 1 0.000000e+00 2.858249e-06 ; 0.345150 -2.858249e-06 7.493550e-04 6.685000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 152 247 - CE2_Lyso_18 N_Lyso_31 1 0.000000e+00 2.637025e-06 ; 0.342841 -2.637025e-06 1.076000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 152 249 CZ_Lyso_18 C_Lyso_18 1 0.000000e+00 3.384281e-06 ; 0.350044 -3.384281e-06 3.047632e-02 2.558619e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 155 CZ_Lyso_18 O_Lyso_18 1 0.000000e+00 3.358150e-07 ; 0.288741 -3.358150e-07 1.979360e-03 1.618034e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 156 - CZ_Lyso_18 N_Lyso_19 1 0.000000e+00 8.621636e-07 ; 0.312344 -8.621636e-07 6.473800e-04 1.763885e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 157 + CZ_Lyso_18 N_Lyso_19 1 0.000000e+00 6.777326e-07 ; 0.306141 -6.777326e-07 6.473800e-04 1.763885e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 157 CZ_Lyso_18 CA_Lyso_19 1 0.000000e+00 2.166990e-05 ; 0.408622 -2.166990e-05 5.902209e-02 4.481650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 158 + CZ_Lyso_18 CB_Lyso_19 1 0.000000e+00 2.300582e-06 ; 0.338964 -2.300582e-06 0.000000e+00 6.792770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 159 + CZ_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.140663e-06 ; 0.347871 -3.140663e-06 0.000000e+00 8.649000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 160 + CZ_Lyso_18 CD_Lyso_19 1 0.000000e+00 7.218622e-06 ; 0.372853 -7.218622e-06 0.000000e+00 3.593207e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 161 + CZ_Lyso_18 CE_Lyso_19 1 0.000000e+00 7.514846e-06 ; 0.374105 -7.514846e-06 0.000000e+00 4.879400e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 162 + CZ_Lyso_18 NZ_Lyso_19 1 0.000000e+00 2.910514e-06 ; 0.345672 -2.910514e-06 0.000000e+00 3.171032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 153 163 CZ_Lyso_18 C_Lyso_19 1 0.000000e+00 4.839642e-06 ; 0.360635 -4.839642e-06 2.739994e-02 2.256716e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 164 CZ_Lyso_18 O_Lyso_19 1 0.000000e+00 1.466272e-05 ; 0.395535 -1.466272e-05 6.436867e-03 5.634203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 165 CZ_Lyso_18 N_Lyso_20 1 0.000000e+00 2.126566e-05 ; 0.407981 -2.126566e-05 8.203427e-03 2.191175e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 166 @@ -17910,6 +19064,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_18 CG_Lyso_20 1 0.000000e+00 3.842847e-06 ; 0.353770 -3.842847e-06 1.418278e-02 1.703713e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 169 CZ_Lyso_18 OD1_Lyso_20 1 0.000000e+00 9.101586e-07 ; 0.313757 -9.101586e-07 2.005647e-03 1.354698e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 170 CZ_Lyso_18 OD2_Lyso_20 1 0.000000e+00 9.101586e-07 ; 0.313757 -9.101586e-07 2.005647e-03 1.354698e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 171 + CZ_Lyso_18 C_Lyso_20 1 0.000000e+00 2.766563e-06 ; 0.344214 -2.766563e-06 0.000000e+00 2.199475e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 172 + CZ_Lyso_18 O_Lyso_20 1 0.000000e+00 9.760214e-07 ; 0.315589 -9.760214e-07 0.000000e+00 4.686650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 173 + CZ_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.490139e-05 ; 0.396067 -1.490139e-05 0.000000e+00 3.641400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 175 + CZ_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.295412e-06 ; 0.363350 -5.295412e-06 0.000000e+00 8.160065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 176 + CZ_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.324451e-06 ; 0.323720 -1.324451e-06 0.000000e+00 4.099145e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 153 177 + CZ_Lyso_18 CG2_Lyso_21 1 0.000000e+00 3.523937e-06 ; 0.351225 -3.523937e-06 0.000000e+00 1.071585e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 153 178 + CZ_Lyso_18 CG_Lyso_22 1 0.000000e+00 6.728064e-06 ; 0.370673 -6.728064e-06 0.000000e+00 2.164817e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 184 + CZ_Lyso_18 CD_Lyso_22 1 0.000000e+00 2.757959e-06 ; 0.344125 -2.757959e-06 0.000000e+00 2.152340e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 185 + CZ_Lyso_18 OE1_Lyso_22 1 0.000000e+00 6.852531e-07 ; 0.306423 -6.852531e-07 0.000000e+00 1.682342e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 186 + CZ_Lyso_18 OE2_Lyso_22 1 0.000000e+00 6.852531e-07 ; 0.306423 -6.852531e-07 0.000000e+00 1.682342e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 153 187 CZ_Lyso_18 CA_Lyso_26 1 7.936770e-03 4.633665e-05 ; 0.424340 3.398623e-01 9.973535e-01 5.208250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 219 CZ_Lyso_18 CB_Lyso_26 1 1.973665e-03 2.864232e-06 ; 0.336477 3.400000e-01 1.000000e+00 2.929800e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 220 CZ_Lyso_18 OG1_Lyso_26 1 5.898848e-04 2.693352e-07 ; 0.277494 3.229842e-01 7.207749e-01 1.416950e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 153 221 @@ -17919,35 +19083,43 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_18 N_Lyso_27 1 3.710298e-03 1.051559e-05 ; 0.376187 3.272833e-01 7.829368e-01 1.483250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 225 CZ_Lyso_18 CA_Lyso_27 1 5.757964e-03 2.438852e-05 ; 0.402241 3.398541e-01 9.971955e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 226 CZ_Lyso_18 CB_Lyso_27 1 9.637648e-03 1.338486e-04 ; 0.490276 1.734875e-01 4.059381e-02 6.677750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 227 - CZ_Lyso_18 CG1_Lyso_27 1 0.000000e+00 1.189616e-05 ; 0.388702 -1.189616e-05 4.607500e-06 8.632500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 228 - CZ_Lyso_18 CD_Lyso_27 1 0.000000e+00 6.855754e-06 ; 0.371254 -6.855754e-06 7.555750e-05 2.822400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 153 230 CZ_Lyso_18 C_Lyso_27 1 4.469038e-03 1.496997e-05 ; 0.386813 3.335394e-01 8.830984e-01 3.790000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 231 CZ_Lyso_18 O_Lyso_27 1 2.914926e-03 8.128338e-06 ; 0.375171 2.613324e-01 2.200781e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 232 CZ_Lyso_18 N_Lyso_28 1 3.799307e-03 1.458752e-05 ; 0.395712 2.473816e-01 1.682637e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 233 CZ_Lyso_18 CA_Lyso_28 1 8.363073e-03 7.824089e-05 ; 0.459034 2.234796e-01 1.062289e-01 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 234 CZ_Lyso_18 C_Lyso_28 1 6.234214e-03 3.363344e-05 ; 0.418792 2.888898e-01 3.740013e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 235 CZ_Lyso_18 O_Lyso_28 1 2.355295e-03 4.388261e-06 ; 0.350785 3.160373e-01 6.305857e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 153 236 - CZ_Lyso_18 N_Lyso_29 1 0.000000e+00 1.690920e-06 ; 0.330377 -1.690920e-06 6.520575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 237 CZ_Lyso_18 CA_Lyso_29 1 1.363654e-02 1.534210e-04 ; 0.473366 3.030146e-01 4.908111e-01 4.854250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 153 238 CZ_Lyso_18 C_Lyso_29 1 3.918944e-03 2.514066e-05 ; 0.431057 1.527220e-01 2.722217e-02 2.115000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 243 CZ_Lyso_18 N_Lyso_30 1 3.591319e-03 9.639494e-06 ; 0.372792 3.344981e-01 8.995403e-01 2.501750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 245 CZ_Lyso_18 CA_Lyso_30 1 5.202656e-03 1.997490e-05 ; 0.395710 3.387705e-01 9.766194e-01 1.318275e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 153 246 CZ_Lyso_18 C_Lyso_30 1 3.768173e-03 2.544633e-05 ; 0.434759 1.395008e-01 2.110734e-02 4.372500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 153 247 - CZ_Lyso_18 N_Lyso_31 1 0.000000e+00 2.946733e-06 ; 0.346028 -2.946733e-06 2.807500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 153 249 + OH_Lyso_18 CE_Lyso_19 1 0.000000e+00 2.985923e-06 ; 0.346410 -2.985923e-06 0.000000e+00 2.318755e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 162 + OH_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.163991e-06 ; 0.320255 -1.163991e-06 0.000000e+00 1.639800e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 154 163 + OH_Lyso_18 O_Lyso_19 1 0.000000e+00 1.667936e-07 ; 0.272384 -1.667936e-07 0.000000e+00 6.702522e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 165 OH_Lyso_18 CA_Lyso_20 1 0.000000e+00 1.794926e-05 ; 0.402257 -1.794926e-05 2.750516e-02 8.509085e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 167 OH_Lyso_18 CB_Lyso_20 1 1.042373e-03 2.989904e-06 ; 0.376940 9.085079e-02 4.318692e-02 7.518215e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 168 OH_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.968381e-06 ; 0.334587 -1.968381e-06 1.247721e-02 9.572505e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 169 OH_Lyso_18 OD1_Lyso_20 1 0.000000e+00 7.086286e-07 ; 0.307280 -7.086286e-07 4.169260e-03 8.980427e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 170 OH_Lyso_18 OD2_Lyso_20 1 0.000000e+00 7.086286e-07 ; 0.307280 -7.086286e-07 4.169260e-03 8.980427e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 171 + OH_Lyso_18 O_Lyso_20 1 0.000000e+00 3.932918e-07 ; 0.292568 -3.932918e-07 0.000000e+00 2.467730e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 173 + OH_Lyso_18 CA_Lyso_21 1 0.000000e+00 6.577198e-06 ; 0.369973 -6.577198e-06 0.000000e+00 3.762462e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 175 + OH_Lyso_18 CB_Lyso_21 1 0.000000e+00 3.307851e-06 ; 0.349378 -3.307851e-06 0.000000e+00 9.851440e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 176 + OH_Lyso_18 OG1_Lyso_21 1 0.000000e+00 6.002391e-07 ; 0.303059 -6.002391e-07 0.000000e+00 5.196795e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 154 177 + OH_Lyso_18 CG2_Lyso_21 1 0.000000e+00 3.640291e-06 ; 0.352177 -3.640291e-06 0.000000e+00 1.211248e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 154 178 + OH_Lyso_18 CA_Lyso_22 1 0.000000e+00 5.916961e-06 ; 0.366726 -5.916961e-06 0.000000e+00 1.771755e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 182 + OH_Lyso_18 CB_Lyso_22 1 0.000000e+00 2.937961e-06 ; 0.345942 -2.937961e-06 0.000000e+00 2.071552e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 183 + OH_Lyso_18 CG_Lyso_22 1 0.000000e+00 3.103102e-06 ; 0.347523 -3.103102e-06 0.000000e+00 3.054002e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 184 + OH_Lyso_18 CD_Lyso_22 1 0.000000e+00 1.265721e-06 ; 0.322499 -1.265721e-06 0.000000e+00 2.927955e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 185 + OH_Lyso_18 OE1_Lyso_22 1 0.000000e+00 3.101867e-07 ; 0.286837 -3.101867e-07 0.000000e+00 2.057312e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 186 + OH_Lyso_18 OE2_Lyso_22 1 0.000000e+00 3.101867e-07 ; 0.286837 -3.101867e-07 0.000000e+00 2.057312e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 154 187 OH_Lyso_18 CA_Lyso_26 1 9.716328e-03 7.790146e-05 ; 0.447377 3.029694e-01 4.903837e-01 4.486750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 219 OH_Lyso_18 CB_Lyso_26 1 2.692482e-03 5.333511e-06 ; 0.354386 3.398071e-01 9.962942e-01 4.770325e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 220 OH_Lyso_18 OG1_Lyso_26 1 1.137065e-03 1.027219e-06 ; 0.310918 3.146645e-01 6.141461e-01 1.746525e-04 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 154 221 OH_Lyso_18 CG2_Lyso_26 1 7.537031e-04 4.647883e-07 ; 0.291749 3.055523e-01 5.153725e-01 5.366025e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 154 222 OH_Lyso_18 C_Lyso_26 1 3.222921e-03 1.219570e-05 ; 0.394754 2.129279e-01 8.670862e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 223 - OH_Lyso_18 O_Lyso_26 1 0.000000e+00 6.669696e-07 ; 0.305733 -6.669696e-07 6.097500e-06 1.302250e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 224 OH_Lyso_18 N_Lyso_27 1 2.182892e-03 5.153831e-06 ; 0.364908 2.311396e-01 1.230997e-01 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 225 OH_Lyso_18 CA_Lyso_27 1 6.375345e-03 3.115677e-05 ; 0.411947 3.261331e-01 7.657993e-01 2.103000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 226 - OH_Lyso_18 CB_Lyso_27 1 0.000000e+00 6.097567e-06 ; 0.367646 -6.097567e-06 9.536450e-04 8.450000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 227 OH_Lyso_18 C_Lyso_27 1 2.111366e-03 3.616677e-06 ; 0.345906 3.081466e-01 5.417538e-01 2.501000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 231 OH_Lyso_18 O_Lyso_27 1 1.112315e-03 1.091965e-06 ; 0.315256 2.832611e-01 3.356097e-01 4.712750e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 232 OH_Lyso_18 N_Lyso_28 1 1.668334e-03 3.376001e-06 ; 0.355648 2.061119e-01 7.605036e-02 2.219250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 233 @@ -17963,16 +19135,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_18 N_Lyso_30 1 4.265947e-04 1.339117e-07 ; 0.260696 3.397446e-01 9.950966e-01 9.996000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 245 OH_Lyso_18 CA_Lyso_30 1 7.386846e-04 4.013986e-07 ; 0.285662 3.398460e-01 9.970416e-01 1.500000e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 154 246 OH_Lyso_18 C_Lyso_30 1 3.569211e-03 1.013803e-05 ; 0.376325 3.141455e-01 6.080440e-01 2.500000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 154 247 - OH_Lyso_18 O_Lyso_30 1 0.000000e+00 4.134803e-07 ; 0.293791 -4.134803e-07 5.849425e-04 2.499500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 154 248 OH_Lyso_18 N_Lyso_31 1 2.010653e-03 6.073682e-06 ; 0.380206 1.664033e-01 3.542074e-02 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 154 249 - OH_Lyso_18 CA_Lyso_31 1 0.000000e+00 6.596326e-06 ; 0.370063 -6.596326e-06 5.398975e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 154 250 C_Lyso_18 CG_Lyso_19 1 0.000000e+00 3.869642e-06 ; 0.353975 -3.869642e-06 1.000000e+00 9.995752e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 160 C_Lyso_18 CD_Lyso_19 1 0.000000e+00 2.406295e-05 ; 0.412204 -2.406295e-05 6.696933e-01 4.070600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 161 C_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.720326e-05 ; 0.427446 -3.720326e-05 1.786514e-02 7.587064e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 162 + C_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.363728e-06 ; 0.324509 -1.363728e-06 0.000000e+00 1.294181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 155 163 C_Lyso_18 O_Lyso_19 1 0.000000e+00 4.722917e-06 ; 0.359902 -4.722917e-06 9.997863e-01 9.062304e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 165 C_Lyso_18 N_Lyso_20 1 0.000000e+00 1.145916e-05 ; 0.387492 -1.145916e-05 9.870621e-01 9.345670e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 166 C_Lyso_18 CA_Lyso_20 1 0.000000e+00 4.329785e-05 ; 0.432885 -4.329785e-05 5.436040e-01 7.208869e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 167 C_Lyso_18 CB_Lyso_20 1 0.000000e+00 4.540679e-06 ; 0.358724 -4.540679e-06 1.513397e-03 9.318807e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 155 168 + C_Lyso_18 CG_Lyso_20 1 0.000000e+00 1.608904e-06 ; 0.329011 -1.608904e-06 0.000000e+00 4.696567e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 169 + C_Lyso_18 OD1_Lyso_20 1 0.000000e+00 4.041822e-07 ; 0.293234 -4.041822e-07 0.000000e+00 2.717503e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 155 170 + C_Lyso_18 OD2_Lyso_20 1 0.000000e+00 4.041822e-07 ; 0.293234 -4.041822e-07 0.000000e+00 2.717503e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 155 171 + C_Lyso_18 C_Lyso_20 1 0.000000e+00 1.306620e-06 ; 0.323355 -1.306620e-06 0.000000e+00 2.416666e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 172 + C_Lyso_18 O_Lyso_20 1 0.000000e+00 4.607421e-07 ; 0.296452 -4.607421e-07 0.000000e+00 2.276809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 173 + C_Lyso_18 N_Lyso_21 1 0.000000e+00 1.708194e-06 ; 0.330657 -1.708194e-06 0.000000e+00 3.431765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 174 + C_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.549721e-05 ; 0.397363 -1.549721e-05 0.000000e+00 4.908815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 175 + C_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.013083e-06 ; 0.361695 -5.013083e-06 0.000000e+00 6.836492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 176 + C_Lyso_18 OG1_Lyso_21 1 0.000000e+00 1.289865e-06 ; 0.323007 -1.289865e-06 0.000000e+00 3.362302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 155 177 + C_Lyso_18 CG2_Lyso_21 1 0.000000e+00 5.677149e-06 ; 0.365464 -5.677149e-06 0.000000e+00 5.375225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 155 178 C_Lyso_18 C_Lyso_24 1 6.297332e-03 4.112569e-05 ; 0.432341 2.410683e-01 1.490151e-01 1.250000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 204 C_Lyso_18 O_Lyso_24 1 3.600267e-03 1.009218e-05 ; 0.375499 3.210882e-01 6.949512e-01 1.833000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 155 205 C_Lyso_18 N_Lyso_25 1 1.709925e-03 8.928793e-06 ; 0.416520 8.186556e-02 6.962700e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 206 @@ -17983,7 +19164,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_18 CD2_Lyso_25 1 3.462294e-03 8.884331e-06 ; 0.370007 3.373208e-01 9.497517e-01 3.488000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 211 C_Lyso_18 CE1_Lyso_25 1 5.192979e-03 2.330504e-05 ; 0.406137 2.892833e-01 3.768444e-01 6.000000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 212 C_Lyso_18 CE2_Lyso_25 1 5.192979e-03 2.330504e-05 ; 0.406137 2.892833e-01 3.768444e-01 6.000000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 213 - C_Lyso_18 CZ_Lyso_25 1 0.000000e+00 3.132570e-06 ; 0.347796 -3.132570e-06 3.756075e-04 7.535000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 214 C_Lyso_18 C_Lyso_25 1 7.483523e-03 4.197673e-05 ; 0.421519 3.335367e-01 8.830523e-01 2.459750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 155 216 C_Lyso_18 N_Lyso_26 1 2.474462e-03 4.502184e-06 ; 0.349401 3.399995e-01 9.999912e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 155 218 C_Lyso_18 CA_Lyso_26 1 7.064835e-03 3.669992e-05 ; 0.416160 3.400000e-01 1.000000e+00 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 155 219 @@ -17996,16 +19176,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 CB_Lyso_19 1 0.000000e+00 1.135515e-05 ; 0.387198 -1.135515e-05 1.000000e+00 9.999581e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 159 O_Lyso_18 CG_Lyso_19 1 0.000000e+00 2.707330e-06 ; 0.343594 -2.707330e-06 9.668273e-01 6.433035e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 160 O_Lyso_18 CD_Lyso_19 1 0.000000e+00 1.327529e-05 ; 0.392272 -1.327529e-05 6.104740e-02 1.520797e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 161 - O_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.440558e-06 ; 0.350525 -3.440558e-06 9.681250e-04 3.804886e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 162 + O_Lyso_18 CE_Lyso_19 1 0.000000e+00 3.318047e-06 ; 0.349468 -3.318047e-06 9.681250e-04 3.804886e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 162 + O_Lyso_18 NZ_Lyso_19 1 0.000000e+00 1.239628e-06 ; 0.321940 -1.239628e-06 0.000000e+00 8.061937e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 156 163 O_Lyso_18 C_Lyso_19 1 0.000000e+00 3.795821e-06 ; 0.353407 -3.795821e-06 9.999822e-01 9.779738e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 164 O_Lyso_18 O_Lyso_19 1 0.000000e+00 5.824504e-05 ; 0.443716 -5.824504e-05 9.899944e-01 8.637179e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 165 O_Lyso_18 N_Lyso_20 1 0.000000e+00 6.682948e-06 ; 0.370465 -6.682948e-06 4.635044e-01 5.742148e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 166 O_Lyso_18 CA_Lyso_20 1 0.000000e+00 3.156264e-05 ; 0.421630 -3.156264e-05 7.525679e-02 4.205767e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 167 O_Lyso_18 CB_Lyso_20 1 0.000000e+00 1.599691e-06 ; 0.328854 -1.599691e-06 3.261335e-03 1.051968e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 156 168 - O_Lyso_18 OD1_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 170 - O_Lyso_18 OD2_Lyso_20 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 171 - O_Lyso_18 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 173 - O_Lyso_18 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 180 + O_Lyso_18 CG_Lyso_20 1 0.000000e+00 7.738228e-07 ; 0.309542 -7.738228e-07 0.000000e+00 1.017581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 169 + O_Lyso_18 OD1_Lyso_20 1 0.000000e+00 7.911566e-06 ; 0.375712 -7.911566e-06 0.000000e+00 2.054347e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 156 170 + O_Lyso_18 OD2_Lyso_20 1 0.000000e+00 7.911566e-06 ; 0.375712 -7.911566e-06 0.000000e+00 2.054347e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 156 171 + O_Lyso_18 C_Lyso_20 1 0.000000e+00 3.842320e-07 ; 0.292000 -3.842320e-07 0.000000e+00 1.376541e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 172 + O_Lyso_18 O_Lyso_20 1 0.000000e+00 6.810254e-06 ; 0.371048 -6.810254e-06 0.000000e+00 5.315063e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 173 + O_Lyso_18 N_Lyso_21 1 0.000000e+00 5.611767e-07 ; 0.301364 -5.611767e-07 0.000000e+00 4.360990e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 174 + O_Lyso_18 CA_Lyso_21 1 0.000000e+00 1.919815e-06 ; 0.333891 -1.919815e-06 0.000000e+00 6.379618e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 175 + O_Lyso_18 CB_Lyso_21 1 0.000000e+00 5.214141e-06 ; 0.362882 -5.214141e-06 0.000000e+00 7.750907e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 176 + O_Lyso_18 OG1_Lyso_21 1 0.000000e+00 4.243788e-07 ; 0.294428 -4.243788e-07 0.000000e+00 4.318748e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 156 177 + O_Lyso_18 CG2_Lyso_21 1 0.000000e+00 2.646822e-06 ; 0.342947 -2.646822e-06 0.000000e+00 6.243345e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 156 178 + O_Lyso_18 O_Lyso_21 1 0.000000e+00 3.248707e-06 ; 0.348853 -3.248707e-06 0.000000e+00 2.478475e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 180 O_Lyso_18 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 186 O_Lyso_18 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 187 O_Lyso_18 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 189 @@ -18029,8 +19217,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 CG2_Lyso_26 1 7.901199e-04 7.747312e-07 ; 0.315193 2.014536e-01 6.952986e-02 1.456125e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 156 222 O_Lyso_18 C_Lyso_26 1 2.237647e-03 3.682058e-06 ; 0.343597 3.399638e-01 9.993046e-01 2.500250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 156 223 O_Lyso_18 O_Lyso_26 1 7.189496e-04 3.800651e-07 ; 0.284354 3.400000e-01 1.000000e+00 2.500000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 156 224 - O_Lyso_18 N_Lyso_27 1 0.000000e+00 7.409453e-07 ; 0.308424 -7.409453e-07 4.105750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 156 225 - O_Lyso_18 CA_Lyso_27 1 0.000000e+00 5.326232e-06 ; 0.363526 -5.326232e-06 2.271800e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 156 226 O_Lyso_18 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 232 O_Lyso_18 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 236 O_Lyso_18 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 156 244 @@ -18211,26 +19397,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_18 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 156 1284 N_Lyso_19 CD_Lyso_19 1 0.000000e+00 1.887476e-05 ; 0.403946 -1.887476e-05 9.941285e-01 9.399024e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 161 N_Lyso_19 CE_Lyso_19 1 0.000000e+00 1.472533e-05 ; 0.395675 -1.472533e-05 9.346454e-02 2.636162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 162 - N_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.232387e-06 ; 0.321782 -1.232387e-06 1.009870e-03 3.345126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 157 163 + N_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.150492e-06 ; 0.319944 -1.150492e-06 1.009870e-03 3.345126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 157 163 N_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.836899e-05 ; 0.403033 -1.836899e-05 9.999945e-01 9.999467e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 167 - N_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.928122e-06 ; 0.345846 -2.928122e-06 1.339080e-03 1.459881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 168 + N_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.886950e-06 ; 0.345438 -2.886950e-06 1.339080e-03 1.459881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 168 + N_Lyso_19 CG_Lyso_20 1 0.000000e+00 8.380048e-07 ; 0.311605 -8.380048e-07 0.000000e+00 3.234201e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 169 + N_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.110201e-07 ; 0.277775 -2.110201e-07 0.000000e+00 1.694620e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 157 170 + N_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.110201e-07 ; 0.277775 -2.110201e-07 0.000000e+00 1.694620e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 157 171 + N_Lyso_19 C_Lyso_20 1 0.000000e+00 8.419828e-07 ; 0.311728 -8.419828e-07 0.000000e+00 3.850806e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 172 + N_Lyso_19 O_Lyso_20 1 0.000000e+00 2.313138e-07 ; 0.279909 -2.313138e-07 0.000000e+00 1.775504e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 173 + N_Lyso_19 N_Lyso_21 1 0.000000e+00 1.007608e-06 ; 0.316428 -1.007608e-06 0.000000e+00 3.873882e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 157 174 + N_Lyso_19 CA_Lyso_21 1 0.000000e+00 7.944912e-06 ; 0.375844 -7.944912e-06 0.000000e+00 1.983285e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 175 + N_Lyso_19 CB_Lyso_21 1 0.000000e+00 8.468536e-06 ; 0.377848 -8.468536e-06 0.000000e+00 3.117422e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 176 + N_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.016238e-06 ; 0.346701 -3.016238e-06 0.000000e+00 2.765350e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 157 178 N_Lyso_19 C_Lyso_24 1 2.780022e-03 1.453931e-05 ; 0.416629 1.328901e-01 1.858610e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 204 N_Lyso_19 O_Lyso_24 1 3.053280e-03 7.401113e-06 ; 0.366512 3.149026e-01 6.169667e-01 2.262500e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 205 N_Lyso_19 CA_Lyso_25 1 1.020518e-02 7.681231e-05 ; 0.442692 3.389615e-01 9.802158e-01 2.500000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 207 - N_Lyso_19 CB_Lyso_25 1 0.000000e+00 3.987370e-06 ; 0.354860 -3.987370e-06 8.279875e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 157 208 N_Lyso_19 CD1_Lyso_25 1 3.023299e-03 8.224389e-06 ; 0.373626 2.778425e-01 3.023787e-01 9.495000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 210 N_Lyso_19 CD2_Lyso_25 1 3.023299e-03 8.224389e-06 ; 0.373626 2.778425e-01 3.023787e-01 9.495000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 211 N_Lyso_19 CE1_Lyso_25 1 2.264711e-03 6.200634e-06 ; 0.374028 2.067901e-01 7.704922e-02 1.613250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 212 N_Lyso_19 CE2_Lyso_25 1 2.264711e-03 6.200634e-06 ; 0.374028 2.067901e-01 7.704922e-02 1.613250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 213 - N_Lyso_19 CZ_Lyso_25 1 0.000000e+00 1.728676e-06 ; 0.330986 -1.728676e-06 5.535450e-04 2.068000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 214 - N_Lyso_19 C_Lyso_25 1 0.000000e+00 1.830445e-06 ; 0.332567 -1.830445e-06 3.559750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 216 N_Lyso_19 N_Lyso_26 1 2.884181e-03 9.862347e-06 ; 0.388144 2.108651e-01 8.333416e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 157 218 N_Lyso_19 CA_Lyso_26 1 1.086745e-02 1.099880e-04 ; 0.465089 2.684418e-01 2.523425e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 219 N_Lyso_19 CB_Lyso_26 1 1.003953e-02 8.272242e-05 ; 0.449419 3.046097e-01 5.061092e-01 2.781000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 157 220 N_Lyso_19 OG1_Lyso_26 1 1.313126e-03 1.500497e-06 ; 0.323337 2.872880e-01 3.626499e-01 3.020000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 157 221 N_Lyso_19 CG2_Lyso_26 1 1.331758e-03 3.494514e-06 ; 0.371387 1.268832e-01 1.655727e-02 2.021500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 157 222 - N_Lyso_19 C_Lyso_26 1 0.000000e+00 2.675271e-06 ; 0.343253 -2.675271e-06 9.115000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 157 223 - N_Lyso_19 O_Lyso_26 1 0.000000e+00 6.802212e-07 ; 0.306235 -6.802212e-07 9.395000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 157 224 CA_Lyso_19 CE_Lyso_19 1 0.000000e+00 8.024358e-05 ; 0.455723 -8.024358e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 162 CA_Lyso_19 NZ_Lyso_19 1 0.000000e+00 1.003963e-04 ; 0.464312 -1.003963e-04 4.926015e-02 6.157111e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 158 163 CA_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.738221e-05 ; 0.427617 -3.738221e-05 9.999951e-01 9.999996e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 168 @@ -18241,8 +19431,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_19 O_Lyso_20 1 0.000000e+00 1.953624e-06 ; 0.334377 -1.953624e-06 9.979876e-01 7.860921e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 158 173 CA_Lyso_19 N_Lyso_21 1 0.000000e+00 7.563890e-05 ; 0.453484 -7.563890e-05 2.766800e-02 4.658845e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 174 CA_Lyso_19 CA_Lyso_21 1 0.000000e+00 5.804373e-04 ; 0.537419 -5.804373e-04 3.727817e-02 4.602892e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 175 - CA_Lyso_19 CB_Lyso_21 1 0.000000e+00 6.894029e-05 ; 0.449993 -6.894029e-05 4.241350e-04 1.894472e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 176 - CA_Lyso_19 CG2_Lyso_21 1 0.000000e+00 2.511295e-05 ; 0.413674 -2.511295e-05 3.391000e-04 1.061113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 158 178 + CA_Lyso_19 CB_Lyso_21 1 0.000000e+00 5.668623e-05 ; 0.442714 -5.668623e-05 4.241350e-04 1.894472e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 176 + CA_Lyso_19 OG1_Lyso_21 1 0.000000e+00 4.123316e-06 ; 0.355853 -4.123316e-06 0.000000e+00 5.547625e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 158 177 + CA_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.986388e-05 ; 0.405669 -1.986388e-05 3.391000e-04 1.061113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 158 178 + CA_Lyso_19 C_Lyso_21 1 0.000000e+00 5.946528e-06 ; 0.366878 -5.946528e-06 0.000000e+00 1.773145e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 179 + CA_Lyso_19 O_Lyso_21 1 0.000000e+00 2.525934e-06 ; 0.341614 -2.525934e-06 0.000000e+00 2.526361e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 158 180 + CA_Lyso_19 N_Lyso_22 1 0.000000e+00 7.880295e-06 ; 0.375588 -7.880295e-06 0.000000e+00 1.875630e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 181 + CA_Lyso_19 CA_Lyso_22 1 0.000000e+00 7.871043e-05 ; 0.454991 -7.871043e-05 0.000000e+00 5.355387e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 158 182 + CA_Lyso_19 CB_Lyso_22 1 0.000000e+00 3.654919e-05 ; 0.426815 -3.654919e-05 0.000000e+00 3.815702e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 183 + CA_Lyso_19 CG_Lyso_22 1 0.000000e+00 3.816627e-05 ; 0.428358 -3.816627e-05 0.000000e+00 5.321085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 184 + CA_Lyso_19 CD_Lyso_22 1 0.000000e+00 1.308492e-05 ; 0.391800 -1.308492e-05 0.000000e+00 1.464957e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 185 CA_Lyso_19 N_Lyso_23 1 8.995439e-03 9.737788e-05 ; 0.470334 2.077421e-01 7.847371e-02 4.042250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 158 190 CA_Lyso_19 CA_Lyso_23 1 1.261302e-02 1.181071e-04 ; 0.459102 3.367454e-01 9.392933e-01 4.545100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 158 191 CA_Lyso_19 C_Lyso_23 1 8.187615e-03 4.967979e-05 ; 0.427075 3.373457e-01 9.502062e-01 3.423250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 158 192 @@ -18278,8 +19476,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_19 O_Lyso_20 1 0.000000e+00 9.622007e-07 ; 0.315214 -9.622007e-07 9.810940e-01 3.716673e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 159 173 CB_Lyso_19 N_Lyso_21 1 0.000000e+00 2.651104e-06 ; 0.342993 -2.651104e-06 3.693510e-03 1.105763e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 174 CB_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.855928e-04 ; 0.488705 -1.855928e-04 1.401339e-02 1.552551e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 175 - CB_Lyso_19 CB_Lyso_21 1 0.000000e+00 3.588765e-05 ; 0.426166 -3.588765e-05 5.001175e-04 1.108499e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 176 - CB_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.658214e-05 ; 0.399610 -1.658214e-05 4.994750e-04 7.262038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 159 178 + CB_Lyso_19 CB_Lyso_21 1 0.000000e+00 3.074218e-05 ; 0.420705 -3.074218e-05 5.001175e-04 1.108499e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 176 + CB_Lyso_19 OG1_Lyso_21 1 0.000000e+00 5.723791e-06 ; 0.365713 -5.723791e-06 0.000000e+00 5.371461e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 159 177 + CB_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.471669e-05 ; 0.395656 -1.471669e-05 4.994750e-04 7.262038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 159 178 + CB_Lyso_19 C_Lyso_21 1 0.000000e+00 3.294870e-06 ; 0.349263 -3.294870e-06 0.000000e+00 1.952956e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 179 + CB_Lyso_19 O_Lyso_21 1 0.000000e+00 2.262566e-06 ; 0.338493 -2.262566e-06 0.000000e+00 3.022289e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 159 180 + CB_Lyso_19 N_Lyso_22 1 0.000000e+00 3.869776e-06 ; 0.353976 -3.869776e-06 0.000000e+00 2.033960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 181 + CB_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.473334e-05 ; 0.395693 -1.473334e-05 0.000000e+00 7.596810e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 159 182 + CB_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.831914e-05 ; 0.402942 -1.831914e-05 0.000000e+00 4.883242e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 183 + CB_Lyso_19 CG_Lyso_22 1 0.000000e+00 1.292364e-05 ; 0.391395 -1.292364e-05 0.000000e+00 6.783497e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 184 + CB_Lyso_19 CD_Lyso_22 1 0.000000e+00 7.123136e-06 ; 0.372440 -7.123136e-06 0.000000e+00 3.255725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 185 + CB_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.666885e-06 ; 0.329983 -1.666885e-06 0.000000e+00 1.659525e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 159 186 + CB_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.666885e-06 ; 0.329983 -1.666885e-06 0.000000e+00 1.659525e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 159 187 CB_Lyso_19 N_Lyso_23 1 7.266569e-03 4.753999e-05 ; 0.432469 2.776769e-01 3.014168e-01 1.716325e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 159 190 CB_Lyso_19 CA_Lyso_23 1 3.973158e-03 1.166887e-05 ; 0.378427 3.382072e-01 9.660898e-01 8.048775e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 159 191 CB_Lyso_19 C_Lyso_23 1 3.111571e-03 7.150859e-06 ; 0.363270 3.384863e-01 9.712928e-01 4.120750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 159 192 @@ -18306,14 +19514,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_19 N_Lyso_20 1 0.000000e+00 1.559211e-05 ; 0.397566 -1.559211e-05 9.999495e-01 9.928859e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 166 CG_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.241618e-04 ; 0.472606 -1.241618e-04 9.181712e-01 8.297009e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 167 CG_Lyso_19 CB_Lyso_20 1 0.000000e+00 1.121021e-04 ; 0.468599 -1.121021e-04 1.897053e-02 1.789619e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 168 - CG_Lyso_19 CG_Lyso_20 1 0.000000e+00 6.890996e-06 ; 0.371413 -6.890996e-06 1.549100e-04 3.660771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 169 - CG_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.698951e-06 ; 0.343505 -2.698951e-06 2.018855e-03 1.910561e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 170 - CG_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.698951e-06 ; 0.343505 -2.698951e-06 2.018855e-03 1.910561e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 171 + CG_Lyso_19 CG_Lyso_20 1 0.000000e+00 4.731912e-06 ; 0.359959 -4.731912e-06 1.549100e-04 3.660771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 169 + CG_Lyso_19 OD1_Lyso_20 1 0.000000e+00 2.687862e-06 ; 0.343387 -2.687862e-06 5.608700e-04 1.861341e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 170 + CG_Lyso_19 OD2_Lyso_20 1 0.000000e+00 2.687862e-06 ; 0.343387 -2.687862e-06 5.608700e-04 1.861341e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 171 CG_Lyso_19 C_Lyso_20 1 0.000000e+00 2.027497e-05 ; 0.406362 -2.027497e-05 6.981329e-02 3.207179e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 172 CG_Lyso_19 O_Lyso_20 1 0.000000e+00 5.182651e-06 ; 0.362699 -5.182651e-06 9.966094e-02 2.564993e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 160 173 - CG_Lyso_19 N_Lyso_21 1 0.000000e+00 3.731697e-06 ; 0.352906 -3.731697e-06 2.689650e-04 5.070695e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 174 + CG_Lyso_19 N_Lyso_21 1 0.000000e+00 2.788624e-06 ; 0.344442 -2.788624e-06 2.689650e-04 5.070695e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 174 CG_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.386080e-05 ; 0.411914 -2.386080e-05 2.282792e-03 1.271208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 175 - CG_Lyso_19 C_Lyso_22 1 0.000000e+00 1.167166e-05 ; 0.388086 -1.167166e-05 5.810000e-06 2.287325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 188 + CG_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.842257e-05 ; 0.417964 -2.842257e-05 0.000000e+00 7.993916e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 176 + CG_Lyso_19 OG1_Lyso_21 1 0.000000e+00 4.428185e-06 ; 0.357975 -4.428185e-06 0.000000e+00 3.572811e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 160 177 + CG_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.371011e-05 ; 0.393327 -1.371011e-05 0.000000e+00 5.593013e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 160 178 + CG_Lyso_19 C_Lyso_21 1 0.000000e+00 2.790274e-06 ; 0.344459 -2.790274e-06 0.000000e+00 9.585863e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 179 + CG_Lyso_19 O_Lyso_21 1 0.000000e+00 3.511348e-06 ; 0.351120 -3.511348e-06 0.000000e+00 1.482637e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 160 180 + CG_Lyso_19 CA_Lyso_22 1 0.000000e+00 3.720120e-05 ; 0.427445 -3.720120e-05 0.000000e+00 4.363217e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 182 + CG_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.722611e-05 ; 0.400881 -1.722611e-05 0.000000e+00 3.072890e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 183 + CG_Lyso_19 CG_Lyso_22 1 0.000000e+00 8.869178e-06 ; 0.379306 -8.869178e-06 0.000000e+00 7.275407e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 184 + CG_Lyso_19 CD_Lyso_22 1 0.000000e+00 7.230365e-06 ; 0.372904 -7.230365e-06 0.000000e+00 3.637057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 185 + CG_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.754032e-06 ; 0.331388 -1.754032e-06 0.000000e+00 2.353652e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 186 + CG_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.754032e-06 ; 0.331388 -1.754032e-06 0.000000e+00 2.353652e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 160 187 CG_Lyso_19 N_Lyso_23 1 3.975048e-03 2.221871e-05 ; 0.421272 1.777894e-01 4.409716e-02 1.265250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 190 CG_Lyso_19 CA_Lyso_23 1 4.648663e-03 1.602861e-05 ; 0.388682 3.370546e-01 9.448989e-01 8.436275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 160 191 CG_Lyso_19 C_Lyso_23 1 2.584563e-03 4.930133e-06 ; 0.352164 3.387314e-01 9.758849e-01 9.403000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 192 @@ -18335,24 +19553,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_19 OH_Lyso_25 1 4.537723e-03 1.853347e-05 ; 0.399810 2.777533e-01 3.018605e-01 1.006840e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 160 215 CG_Lyso_19 C_Lyso_25 1 7.879709e-03 7.670114e-05 ; 0.462078 2.023758e-01 7.077473e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 160 216 CG_Lyso_19 N_Lyso_26 1 2.708996e-03 2.092139e-05 ; 0.444594 8.769326e-02 7.788962e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 160 218 - CG_Lyso_19 CA_Lyso_26 1 0.000000e+00 3.524750e-05 ; 0.425527 -3.524750e-05 7.111200e-04 1.101150e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 219 - CG_Lyso_19 CB_Lyso_26 1 0.000000e+00 3.848400e-05 ; 0.428654 -3.848400e-05 3.654950e-04 3.470950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 220 - CG_Lyso_19 CA_Lyso_37 1 0.000000e+00 3.868465e-05 ; 0.428840 -3.868465e-05 3.507200e-04 4.722500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 160 298 CD_Lyso_19 C_Lyso_19 1 0.000000e+00 4.574975e-05 ; 0.434876 -4.574975e-05 9.962867e-01 9.942988e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 164 CD_Lyso_19 O_Lyso_19 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.959395e-02 2.765208e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 165 CD_Lyso_19 N_Lyso_20 1 0.000000e+00 4.976655e-05 ; 0.437937 -4.976655e-05 4.746320e-02 3.414176e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 166 CD_Lyso_19 CA_Lyso_20 1 0.000000e+00 2.436855e-04 ; 0.499922 -2.436855e-04 3.779489e-02 2.919874e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 167 - CD_Lyso_19 CB_Lyso_20 1 0.000000e+00 2.095935e-05 ; 0.407488 -2.095935e-05 7.942500e-06 2.894163e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 168 + CD_Lyso_19 CB_Lyso_20 1 0.000000e+00 8.686602e-06 ; 0.378650 -8.686602e-06 7.942500e-06 2.894163e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 168 + CD_Lyso_19 CG_Lyso_20 1 0.000000e+00 2.795054e-06 ; 0.344508 -2.795054e-06 0.000000e+00 1.137444e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 169 + CD_Lyso_19 OD1_Lyso_20 1 0.000000e+00 8.925780e-07 ; 0.313247 -8.925780e-07 0.000000e+00 7.910790e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 170 + CD_Lyso_19 OD2_Lyso_20 1 0.000000e+00 8.925780e-07 ; 0.313247 -8.925780e-07 0.000000e+00 7.910790e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 171 CD_Lyso_19 C_Lyso_20 1 0.000000e+00 2.826865e-06 ; 0.344833 -2.826865e-06 5.117672e-03 5.247212e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 172 CD_Lyso_19 O_Lyso_20 1 0.000000e+00 8.445880e-06 ; 0.377764 -8.445880e-06 3.179314e-02 8.946925e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 173 - CD_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.132185e-05 ; 0.408071 -2.132185e-05 9.893550e-04 4.217316e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 175 - CD_Lyso_19 C_Lyso_22 1 0.000000e+00 1.050752e-05 ; 0.384703 -1.050752e-05 1.933750e-05 3.647125e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 188 + CD_Lyso_19 N_Lyso_21 1 0.000000e+00 1.212415e-06 ; 0.321345 -1.212415e-06 0.000000e+00 6.038215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 174 + CD_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.949370e-05 ; 0.405034 -1.949370e-05 9.893550e-04 4.217316e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 175 + CD_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.540440e-05 ; 0.414072 -2.540440e-05 0.000000e+00 5.195726e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 176 + CD_Lyso_19 OG1_Lyso_21 1 0.000000e+00 3.639598e-06 ; 0.352172 -3.639598e-06 0.000000e+00 2.818324e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 177 + CD_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.173781e-05 ; 0.388269 -1.173781e-05 0.000000e+00 4.004295e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 161 178 + CD_Lyso_19 C_Lyso_21 1 0.000000e+00 7.553687e-06 ; 0.374266 -7.553687e-06 0.000000e+00 5.079140e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 179 + CD_Lyso_19 O_Lyso_21 1 0.000000e+00 3.306477e-06 ; 0.349366 -3.306477e-06 0.000000e+00 1.169684e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 180 + CD_Lyso_19 CA_Lyso_22 1 0.000000e+00 3.761374e-05 ; 0.427838 -3.761374e-05 0.000000e+00 4.749543e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 182 + CD_Lyso_19 CB_Lyso_22 1 0.000000e+00 1.765514e-05 ; 0.401704 -1.765514e-05 0.000000e+00 3.685585e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 183 + CD_Lyso_19 CG_Lyso_22 1 0.000000e+00 7.737941e-06 ; 0.375018 -7.737941e-06 0.000000e+00 9.196163e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 184 + CD_Lyso_19 CD_Lyso_22 1 0.000000e+00 2.816770e-06 ; 0.344730 -2.816770e-06 0.000000e+00 6.824895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 185 + CD_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.914563e-06 ; 0.333815 -1.914563e-06 0.000000e+00 4.480145e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 186 + CD_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.914563e-06 ; 0.333815 -1.914563e-06 0.000000e+00 4.480145e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 161 187 CD_Lyso_19 N_Lyso_23 1 5.108532e-03 3.713297e-05 ; 0.440126 1.757003e-01 4.235963e-02 3.250300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 190 CD_Lyso_19 CA_Lyso_23 1 3.612734e-03 9.855018e-06 ; 0.373798 3.310965e-01 9.679730e-01 1.655385e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 161 191 CD_Lyso_19 C_Lyso_23 1 2.730463e-03 5.497788e-06 ; 0.355352 3.390194e-01 9.813078e-01 2.282250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 192 CD_Lyso_19 O_Lyso_23 1 1.131284e-03 9.469676e-07 ; 0.306992 3.378691e-01 9.598247e-01 3.524700e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 193 CD_Lyso_19 N_Lyso_24 1 5.540609e-03 2.429307e-05 ; 0.404564 3.159167e-01 6.291244e-01 5.915000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 194 CD_Lyso_19 CA_Lyso_24 1 1.081695e-02 8.674964e-05 ; 0.447398 3.371957e-01 9.474686e-01 5.225525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 161 195 + CD_Lyso_19 OH_Lyso_24 1 0.000000e+00 2.908965e-06 ; 0.345657 -2.908965e-06 0.000000e+00 1.935070e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 203 CD_Lyso_19 C_Lyso_24 1 4.940930e-03 1.880637e-05 ; 0.395139 3.245282e-01 7.425104e-01 8.295250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 204 CD_Lyso_19 O_Lyso_24 1 1.777180e-03 2.977297e-06 ; 0.344626 2.652042e-01 2.371012e-01 1.222150e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 205 CD_Lyso_19 N_Lyso_25 1 4.070041e-03 1.552134e-05 ; 0.395265 2.668139e-01 2.445600e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 161 206 @@ -18365,20 +19595,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_19 CE2_Lyso_25 1 2.370527e-03 4.137639e-06 ; 0.346991 3.395292e-01 9.909814e-01 1.102317e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 213 CD_Lyso_19 CZ_Lyso_25 1 3.500145e-03 9.077381e-06 ; 0.370663 3.374051e-01 9.512929e-01 1.341655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 214 CD_Lyso_19 OH_Lyso_25 1 3.180208e-03 8.409886e-06 ; 0.371868 3.006498e-01 6.373586e-01 1.958222e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 161 215 - CD_Lyso_19 C_Lyso_25 1 0.000000e+00 6.526914e-06 ; 0.369736 -6.526914e-06 1.180517e-03 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 216 - CD_Lyso_19 CB_Lyso_37 1 0.000000e+00 1.414798e-05 ; 0.394359 -1.414798e-05 1.094302e-03 5.444750e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 161 299 - CD_Lyso_19 C_Lyso_37 1 0.000000e+00 7.585572e-06 ; 0.374397 -7.585572e-06 3.955175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 161 302 - CD_Lyso_19 O_Lyso_37 1 0.000000e+00 2.291461e-06 ; 0.338851 -2.291461e-06 5.886275e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 161 303 CE_Lyso_19 C_Lyso_19 1 0.000000e+00 4.039316e-05 ; 0.430387 -4.039316e-05 6.210376e-02 3.537221e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 164 CE_Lyso_19 O_Lyso_19 1 0.000000e+00 1.724149e-06 ; 0.330914 -1.724149e-06 1.520927e-03 5.557853e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 165 CE_Lyso_19 N_Lyso_20 1 0.000000e+00 2.628516e-06 ; 0.342749 -2.628516e-06 2.194512e-03 6.553058e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 166 CE_Lyso_19 CA_Lyso_20 1 0.000000e+00 1.757550e-05 ; 0.401552 -1.757550e-05 4.512525e-03 8.828567e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 167 + CE_Lyso_19 CB_Lyso_20 1 0.000000e+00 7.294738e-06 ; 0.373179 -7.294738e-06 0.000000e+00 1.426344e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 168 + CE_Lyso_19 CG_Lyso_20 1 0.000000e+00 3.019829e-06 ; 0.346736 -3.019829e-06 0.000000e+00 8.458322e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 169 + CE_Lyso_19 OD1_Lyso_20 1 0.000000e+00 1.109332e-06 ; 0.318974 -1.109332e-06 0.000000e+00 6.417792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 170 + CE_Lyso_19 OD2_Lyso_20 1 0.000000e+00 1.109332e-06 ; 0.318974 -1.109332e-06 0.000000e+00 6.417792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 171 CE_Lyso_19 C_Lyso_20 1 0.000000e+00 3.006100e-06 ; 0.346604 -3.006100e-06 2.571300e-03 2.784738e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 172 CE_Lyso_19 O_Lyso_20 1 0.000000e+00 1.259907e-06 ; 0.322375 -1.259907e-06 1.259953e-02 6.340887e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 173 - CE_Lyso_19 N_Lyso_21 1 0.000000e+00 7.553560e-06 ; 0.374265 -7.553560e-06 3.277500e-06 3.255212e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 174 - CE_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.055189e-05 ; 0.406822 -2.055189e-05 1.348992e-03 4.226443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 175 - CE_Lyso_19 C_Lyso_21 1 0.000000e+00 8.629433e-06 ; 0.378441 -8.629433e-06 3.975075e-04 4.256747e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 179 - CE_Lyso_19 C_Lyso_22 1 0.000000e+00 7.577868e-06 ; 0.374365 -7.577868e-06 3.986775e-04 5.630325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 188 + CE_Lyso_19 N_Lyso_21 1 0.000000e+00 4.134012e-06 ; 0.355930 -4.134012e-06 3.277500e-06 3.255212e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 174 + CE_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.023145e-05 ; 0.406289 -2.023145e-05 1.348992e-03 4.226443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 175 + CE_Lyso_19 CB_Lyso_21 1 0.000000e+00 2.957979e-05 ; 0.419356 -2.957979e-05 0.000000e+00 4.180310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 176 + CE_Lyso_19 OG1_Lyso_21 1 0.000000e+00 5.657852e-06 ; 0.365360 -5.657852e-06 0.000000e+00 1.928995e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 177 + CE_Lyso_19 CG2_Lyso_21 1 0.000000e+00 1.581763e-05 ; 0.398042 -1.581763e-05 0.000000e+00 3.443798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 178 + CE_Lyso_19 C_Lyso_21 1 0.000000e+00 7.382681e-06 ; 0.373552 -7.382681e-06 3.975075e-04 4.256747e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 179 + CE_Lyso_19 O_Lyso_21 1 0.000000e+00 5.242211e-06 ; 0.363044 -5.242211e-06 0.000000e+00 8.884245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 180 + CE_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.689639e-05 ; 0.400236 -1.689639e-05 0.000000e+00 6.171572e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 182 + CE_Lyso_19 CB_Lyso_22 1 0.000000e+00 6.985427e-06 ; 0.371834 -6.985427e-06 0.000000e+00 6.204630e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 183 + CE_Lyso_19 CG_Lyso_22 1 0.000000e+00 1.444345e-05 ; 0.395038 -1.444345e-05 0.000000e+00 1.457812e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 184 + CE_Lyso_19 CD_Lyso_22 1 0.000000e+00 4.663087e-06 ; 0.359520 -4.663087e-06 0.000000e+00 1.163834e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 185 + CE_Lyso_19 OE1_Lyso_22 1 0.000000e+00 4.362981e-06 ; 0.357532 -4.362981e-06 0.000000e+00 7.973065e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 186 + CE_Lyso_19 OE2_Lyso_22 1 0.000000e+00 4.362981e-06 ; 0.357532 -4.362981e-06 0.000000e+00 7.973065e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 162 187 CE_Lyso_19 N_Lyso_23 1 3.603607e-03 2.138744e-05 ; 0.425504 1.517945e-01 2.674065e-02 8.865175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 190 CE_Lyso_19 CA_Lyso_23 1 2.758563e-03 6.724847e-06 ; 0.366860 2.828938e-01 7.710364e-01 3.333795e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 191 CE_Lyso_19 C_Lyso_23 1 2.557056e-03 4.952620e-06 ; 0.353060 3.300545e-01 8.258199e-01 7.720900e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 192 @@ -18386,8 +19625,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_19 N_Lyso_24 1 3.379622e-03 1.077225e-05 ; 0.383625 2.650756e-01 2.365153e-01 1.790200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 194 CE_Lyso_19 CA_Lyso_24 1 8.846986e-03 6.059085e-05 ; 0.435781 3.229413e-01 7.201803e-01 9.340100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 195 CE_Lyso_19 CB_Lyso_24 1 4.734612e-03 5.962210e-05 ; 0.482341 9.399432e-02 8.793007e-03 1.177845e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 162 196 - CE_Lyso_19 CD1_Lyso_24 1 0.000000e+00 7.358780e-06 ; 0.373451 -7.358780e-06 4.999225e-04 1.272627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 198 - CE_Lyso_19 CD2_Lyso_24 1 0.000000e+00 7.358780e-06 ; 0.373451 -7.358780e-06 4.999225e-04 1.272627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 199 + CE_Lyso_19 CE1_Lyso_24 1 0.000000e+00 6.629765e-06 ; 0.370219 -6.629765e-06 0.000000e+00 1.955802e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 200 + CE_Lyso_19 CE2_Lyso_24 1 0.000000e+00 6.629765e-06 ; 0.370219 -6.629765e-06 0.000000e+00 1.955802e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 201 + CE_Lyso_19 CZ_Lyso_24 1 0.000000e+00 6.770533e-06 ; 0.370867 -6.770533e-06 0.000000e+00 2.261897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 202 + CE_Lyso_19 OH_Lyso_24 1 0.000000e+00 3.117912e-06 ; 0.347660 -3.117912e-06 0.000000e+00 3.162190e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 203 CE_Lyso_19 C_Lyso_24 1 2.797788e-03 6.851236e-06 ; 0.367135 2.856280e-01 3.512487e-01 1.061875e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 204 CE_Lyso_19 O_Lyso_24 1 1.105173e-03 1.765968e-06 ; 0.341921 1.729092e-01 4.014458e-02 2.563200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 205 CE_Lyso_19 N_Lyso_25 1 2.841943e-03 8.006696e-06 ; 0.375814 2.521839e-01 1.845538e-01 5.002750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 206 @@ -18400,32 +19641,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_19 CE2_Lyso_25 1 9.697040e-04 6.968025e-07 ; 0.299280 3.373717e-01 9.506828e-01 1.395662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 213 CE_Lyso_19 CZ_Lyso_25 1 1.054244e-03 8.275670e-07 ; 0.303723 3.357525e-01 9.215180e-01 1.373985e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 214 CE_Lyso_19 OH_Lyso_25 1 8.705886e-04 6.120506e-07 ; 0.298192 3.095841e-01 8.569109e-01 2.216920e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 162 215 - CE_Lyso_19 C_Lyso_36 1 0.000000e+00 7.379786e-06 ; 0.373540 -7.379786e-06 4.891925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 162 295 - CE_Lyso_19 O_Lyso_36 1 0.000000e+00 2.298445e-06 ; 0.338937 -2.298445e-06 5.754350e-04 4.934750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 296 - CE_Lyso_19 N_Lyso_37 1 0.000000e+00 4.236054e-06 ; 0.356654 -4.236054e-06 5.318725e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 162 297 + CE_Lyso_19 CB_Lyso_26 1 0.000000e+00 3.248365e-05 ; 0.422641 -3.248365e-05 0.000000e+00 1.653747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 220 + CE_Lyso_19 CG2_Lyso_26 1 0.000000e+00 1.184867e-05 ; 0.388573 -1.184867e-05 0.000000e+00 1.736772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 222 CE_Lyso_19 CA_Lyso_37 1 1.252868e-02 1.637849e-04 ; 0.485357 2.395944e-01 1.448481e-01 2.848500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 298 CE_Lyso_19 CB_Lyso_37 1 3.630840e-03 3.124680e-05 ; 0.452689 1.054748e-01 1.096678e-02 4.999500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 299 - CE_Lyso_19 CG_Lyso_37 1 0.000000e+00 1.433400e-05 ; 0.394788 -1.433400e-05 1.000480e-03 9.905500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 300 - CE_Lyso_19 CD_Lyso_37 1 0.000000e+00 1.550881e-05 ; 0.397388 -1.550881e-05 5.679975e-04 3.017250e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 162 301 CE_Lyso_19 O_Lyso_37 1 2.416761e-03 1.262344e-05 ; 0.416541 1.156724e-01 1.334445e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 162 303 - CE_Lyso_19 CG_Lyso_39 1 0.000000e+00 4.191084e-05 ; 0.431712 -4.191084e-05 1.806425e-04 5.447500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 162 313 - CE_Lyso_19 CD1_Lyso_39 1 0.000000e+00 1.380004e-05 ; 0.393541 -1.380004e-05 3.946475e-04 7.421250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 314 - CE_Lyso_19 CD2_Lyso_39 1 0.000000e+00 1.380004e-05 ; 0.393541 -1.380004e-05 3.946475e-04 7.421250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 162 315 - NZ_Lyso_19 O_Lyso_20 1 0.000000e+00 2.133124e-06 ; 0.336836 -2.133124e-06 9.889475e-04 3.995063e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 173 - NZ_Lyso_19 CA_Lyso_21 1 0.000000e+00 2.287132e-05 ; 0.410463 -2.287132e-05 3.125000e-06 2.734033e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 175 - NZ_Lyso_19 N_Lyso_23 1 0.000000e+00 1.540508e-06 ; 0.327822 -1.540508e-06 1.248288e-03 1.105467e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 190 + NZ_Lyso_19 C_Lyso_19 1 0.000000e+00 1.610282e-06 ; 0.329035 -1.610282e-06 0.000000e+00 3.482520e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 164 + NZ_Lyso_19 O_Lyso_19 1 0.000000e+00 9.322521e-07 ; 0.314384 -9.322521e-07 0.000000e+00 1.602473e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 165 + NZ_Lyso_19 N_Lyso_20 1 0.000000e+00 8.994506e-07 ; 0.313447 -8.994506e-07 0.000000e+00 1.470996e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 166 + NZ_Lyso_19 CA_Lyso_20 1 0.000000e+00 8.183054e-06 ; 0.376770 -8.183054e-06 0.000000e+00 3.121692e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 167 + NZ_Lyso_19 CB_Lyso_20 1 0.000000e+00 3.696514e-06 ; 0.352627 -3.696514e-06 0.000000e+00 8.089317e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 168 + NZ_Lyso_19 CG_Lyso_20 1 0.000000e+00 3.118113e-06 ; 0.347662 -3.118113e-06 0.000000e+00 5.349365e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 169 + NZ_Lyso_19 OD1_Lyso_20 1 0.000000e+00 7.660829e-07 ; 0.309283 -7.660829e-07 0.000000e+00 3.719810e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 170 + NZ_Lyso_19 OD2_Lyso_20 1 0.000000e+00 7.660829e-07 ; 0.309283 -7.660829e-07 0.000000e+00 3.719810e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 171 + NZ_Lyso_19 C_Lyso_20 1 0.000000e+00 1.690745e-06 ; 0.330374 -1.690745e-06 0.000000e+00 2.149191e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 172 + NZ_Lyso_19 O_Lyso_20 1 0.000000e+00 2.085574e-06 ; 0.336203 -2.085574e-06 9.889475e-04 3.995063e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 173 + NZ_Lyso_19 N_Lyso_21 1 0.000000e+00 1.711752e-06 ; 0.330715 -1.711752e-06 0.000000e+00 3.497205e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 174 + NZ_Lyso_19 CA_Lyso_21 1 0.000000e+00 1.064091e-05 ; 0.385107 -1.064091e-05 3.125000e-06 2.734033e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 175 + NZ_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.337677e-05 ; 0.392521 -1.337677e-05 0.000000e+00 2.290854e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 176 + NZ_Lyso_19 OG1_Lyso_21 1 0.000000e+00 3.100049e-06 ; 0.347494 -3.100049e-06 0.000000e+00 9.281482e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 177 + NZ_Lyso_19 CG2_Lyso_21 1 0.000000e+00 9.476938e-06 ; 0.381407 -9.476938e-06 0.000000e+00 2.023952e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 178 + NZ_Lyso_19 C_Lyso_21 1 0.000000e+00 2.686598e-06 ; 0.343374 -2.686598e-06 0.000000e+00 1.804052e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 179 + NZ_Lyso_19 O_Lyso_21 1 0.000000e+00 9.319187e-07 ; 0.314375 -9.319187e-07 0.000000e+00 3.317535e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 180 + NZ_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.551311e-05 ; 0.397397 -1.551311e-05 0.000000e+00 4.966032e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 182 + NZ_Lyso_19 CB_Lyso_22 1 0.000000e+00 7.599715e-06 ; 0.374455 -7.599715e-06 0.000000e+00 5.345937e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 183 + NZ_Lyso_19 CG_Lyso_22 1 0.000000e+00 8.938935e-06 ; 0.379554 -8.938935e-06 0.000000e+00 1.254541e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 184 + NZ_Lyso_19 CD_Lyso_22 1 0.000000e+00 2.120252e-06 ; 0.336666 -2.120252e-06 0.000000e+00 1.080171e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 185 + NZ_Lyso_19 OE1_Lyso_22 1 0.000000e+00 1.437894e-06 ; 0.325945 -1.437894e-06 0.000000e+00 7.105050e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 186 + NZ_Lyso_19 OE2_Lyso_22 1 0.000000e+00 1.437894e-06 ; 0.325945 -1.437894e-06 0.000000e+00 7.105050e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 163 187 NZ_Lyso_19 CA_Lyso_23 1 3.226188e-03 1.038896e-05 ; 0.384279 2.504651e-01 3.811284e-01 3.075680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 191 NZ_Lyso_19 C_Lyso_23 1 2.447351e-03 5.366758e-06 ; 0.360442 2.790104e-01 3.092516e-01 8.486200e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 192 NZ_Lyso_19 O_Lyso_23 1 4.056474e-04 1.323539e-07 ; 0.262380 3.108141e-01 5.702880e-01 6.815250e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 193 NZ_Lyso_19 N_Lyso_24 1 1.712220e-03 5.767133e-06 ; 0.387169 1.270864e-01 1.662215e-02 1.711800e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 194 NZ_Lyso_19 CA_Lyso_24 1 4.914339e-03 2.963472e-05 ; 0.426634 2.037368e-01 7.265279e-02 7.676625e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 195 - NZ_Lyso_19 CB_Lyso_24 1 0.000000e+00 7.092983e-06 ; 0.372308 -7.092983e-06 6.556275e-04 1.051105e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 196 - NZ_Lyso_19 CD1_Lyso_24 1 0.000000e+00 3.263597e-06 ; 0.348986 -3.263597e-06 2.690325e-04 1.072320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 198 - NZ_Lyso_19 CD2_Lyso_24 1 0.000000e+00 3.263597e-06 ; 0.348986 -3.263597e-06 2.690325e-04 1.072320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 199 + NZ_Lyso_19 CE1_Lyso_24 1 0.000000e+00 2.680941e-06 ; 0.343313 -2.680941e-06 0.000000e+00 1.778527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 200 + NZ_Lyso_19 CE2_Lyso_24 1 0.000000e+00 2.680941e-06 ; 0.343313 -2.680941e-06 0.000000e+00 1.778527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 201 + NZ_Lyso_19 CZ_Lyso_24 1 0.000000e+00 2.733053e-06 ; 0.343864 -2.733053e-06 0.000000e+00 2.028002e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 202 + NZ_Lyso_19 OH_Lyso_24 1 0.000000e+00 1.246765e-06 ; 0.322094 -1.246765e-06 0.000000e+00 2.635370e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 203 NZ_Lyso_19 C_Lyso_24 1 1.661938e-03 6.546142e-06 ; 0.397401 1.054834e-01 1.096861e-02 9.566500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 204 - NZ_Lyso_19 O_Lyso_24 1 0.000000e+00 1.100636e-06 ; 0.318765 -1.100636e-06 1.646125e-04 2.453150e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 205 NZ_Lyso_19 CA_Lyso_25 1 4.594411e-03 5.831007e-05 ; 0.482969 9.050156e-02 8.221452e-03 4.352025e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 207 - NZ_Lyso_19 CB_Lyso_25 1 0.000000e+00 6.780989e-06 ; 0.370915 -6.780989e-06 9.050675e-04 9.049500e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 163 208 NZ_Lyso_19 CG_Lyso_25 1 2.501551e-03 1.283745e-05 ; 0.415316 1.218653e-01 1.503329e-02 4.391925e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 209 NZ_Lyso_19 CD1_Lyso_25 1 3.088397e-03 1.242443e-05 ; 0.398802 1.919242e-01 5.788085e-02 9.259600e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 210 NZ_Lyso_19 CD2_Lyso_25 1 3.088397e-03 1.242443e-05 ; 0.398802 1.919242e-01 5.788085e-02 9.259600e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 211 @@ -18433,36 +19687,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_19 CE2_Lyso_25 1 3.095425e-03 7.531549e-06 ; 0.366742 3.180506e-01 6.554952e-01 1.332495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 213 NZ_Lyso_19 CZ_Lyso_25 1 2.754220e-03 5.870965e-06 ; 0.358744 3.230187e-01 7.459361e-01 1.490197e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 214 NZ_Lyso_19 OH_Lyso_25 1 9.807032e-04 7.981042e-07 ; 0.305553 3.012698e-01 7.297999e-01 2.215647e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 163 215 - NZ_Lyso_19 O_Lyso_35 1 0.000000e+00 1.189849e-06 ; 0.320842 -1.189849e-06 8.124250e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 290 - NZ_Lyso_19 C_Lyso_36 1 0.000000e+00 3.343917e-06 ; 0.349694 -3.343917e-06 2.197550e-04 2.499500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 163 295 - NZ_Lyso_19 O_Lyso_36 1 0.000000e+00 1.141265e-06 ; 0.319729 -1.141265e-06 1.193425e-04 4.998000e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 296 - NZ_Lyso_19 N_Lyso_37 1 0.000000e+00 1.831475e-06 ; 0.332583 -1.831475e-06 3.530800e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 163 297 + NZ_Lyso_19 CB_Lyso_26 1 0.000000e+00 1.334909e-05 ; 0.392453 -1.334909e-05 0.000000e+00 1.677592e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 220 NZ_Lyso_19 CA_Lyso_37 1 6.397003e-03 4.540710e-05 ; 0.438387 2.253042e-01 1.100248e-01 7.498750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 163 298 NZ_Lyso_19 CB_Lyso_37 1 3.601861e-03 2.022952e-05 ; 0.421609 1.603276e-01 3.151249e-02 5.193750e-05 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 299 - NZ_Lyso_19 CG_Lyso_37 1 0.000000e+00 5.633894e-06 ; 0.365231 -5.633894e-06 1.332760e-03 1.000175e-04 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 300 - NZ_Lyso_19 CD_Lyso_37 1 0.000000e+00 1.274649e-05 ; 0.390945 -1.274649e-05 3.125000e-07 2.547250e-05 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 163 301 NZ_Lyso_19 O_Lyso_37 1 1.437332e-03 4.781139e-06 ; 0.386363 1.080246e-01 1.151829e-02 2.232500e-06 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 163 303 - NZ_Lyso_19 CD1_Lyso_39 1 0.000000e+00 5.838713e-06 ; 0.366319 -5.838713e-06 3.076775e-04 4.062000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 314 - NZ_Lyso_19 CD2_Lyso_39 1 0.000000e+00 5.838713e-06 ; 0.366319 -5.838713e-06 3.076775e-04 4.062000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 163 315 C_Lyso_19 CG_Lyso_20 1 0.000000e+00 1.380478e-05 ; 0.393552 -1.380478e-05 9.340892e-01 9.281501e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 169 C_Lyso_19 OD1_Lyso_20 1 0.000000e+00 7.556360e-06 ; 0.374277 -7.556360e-06 2.355257e-01 3.534500e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 164 170 C_Lyso_19 OD2_Lyso_20 1 0.000000e+00 7.556360e-06 ; 0.374277 -7.556360e-06 2.355257e-01 3.534500e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 164 171 C_Lyso_19 O_Lyso_20 1 0.000000e+00 4.781420e-07 ; 0.297369 -4.781420e-07 9.995221e-01 9.523191e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 173 C_Lyso_19 N_Lyso_21 1 0.000000e+00 2.634816e-05 ; 0.415332 -2.634816e-05 9.837228e-01 9.831071e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 174 C_Lyso_19 CA_Lyso_21 1 0.000000e+00 6.128943e-05 ; 0.445604 -6.128943e-05 6.239030e-01 8.913959e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 175 - C_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.420272e-05 ; 0.394485 -1.420272e-05 5.864675e-04 3.378753e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 176 - C_Lyso_19 CG2_Lyso_21 1 0.000000e+00 5.264164e-06 ; 0.363171 -5.264164e-06 3.472375e-04 1.614586e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 164 178 + C_Lyso_19 CB_Lyso_21 1 0.000000e+00 1.240948e-05 ; 0.390073 -1.240948e-05 5.864675e-04 3.378753e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 176 + C_Lyso_19 OG1_Lyso_21 1 0.000000e+00 8.754544e-07 ; 0.312742 -8.754544e-07 0.000000e+00 6.423432e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 164 177 + C_Lyso_19 CG2_Lyso_21 1 0.000000e+00 4.236226e-06 ; 0.356655 -4.236226e-06 3.472375e-04 1.614586e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 164 178 + C_Lyso_19 C_Lyso_21 1 0.000000e+00 1.484554e-06 ; 0.326813 -1.484554e-06 0.000000e+00 3.663157e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 179 + C_Lyso_19 O_Lyso_21 1 0.000000e+00 5.167429e-07 ; 0.299300 -5.167429e-07 0.000000e+00 3.078104e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 180 + C_Lyso_19 N_Lyso_22 1 0.000000e+00 1.752847e-06 ; 0.331369 -1.752847e-06 0.000000e+00 4.165280e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 181 + C_Lyso_19 CA_Lyso_22 1 0.000000e+00 1.544749e-05 ; 0.397257 -1.544749e-05 0.000000e+00 4.787992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 182 + C_Lyso_19 CB_Lyso_22 1 0.000000e+00 7.038371e-06 ; 0.372068 -7.038371e-06 0.000000e+00 2.982792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 183 + C_Lyso_19 CG_Lyso_22 1 0.000000e+00 7.426437e-06 ; 0.373736 -7.426437e-06 0.000000e+00 4.453552e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 184 C_Lyso_19 N_Lyso_23 1 1.621964e-03 7.503274e-06 ; 0.408196 8.765401e-02 7.783082e-03 1.619900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 190 C_Lyso_19 CA_Lyso_23 1 8.840014e-03 6.436029e-05 ; 0.440245 3.035484e-01 4.958785e-01 3.814000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 164 191 C_Lyso_19 C_Lyso_23 1 5.762222e-03 3.322127e-05 ; 0.423452 2.498640e-01 1.764966e-01 1.394750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 192 - C_Lyso_19 O_Lyso_23 1 0.000000e+00 9.628402e-07 ; 0.315231 -9.628402e-07 4.916850e-04 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 193 C_Lyso_19 N_Lyso_24 1 4.634518e-03 2.075884e-05 ; 0.406007 2.586699e-01 2.090870e-01 5.340000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 194 C_Lyso_19 CA_Lyso_24 1 1.585828e-02 1.896957e-04 ; 0.478226 3.314323e-01 8.480079e-01 4.997500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 195 C_Lyso_19 C_Lyso_24 1 6.477473e-03 3.110781e-05 ; 0.410750 3.371955e-01 9.474652e-01 2.498250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 204 C_Lyso_19 O_Lyso_24 1 1.247967e-03 1.146026e-06 ; 0.311768 3.397442e-01 9.950906e-01 2.502250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 164 205 - C_Lyso_19 N_Lyso_25 1 0.000000e+00 2.220515e-06 ; 0.337965 -2.220515e-06 6.554250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 206 C_Lyso_19 CA_Lyso_25 1 1.680719e-02 2.271966e-04 ; 0.488073 3.108339e-01 5.705056e-01 2.093500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 207 - C_Lyso_19 C_Lyso_25 1 0.000000e+00 4.109208e-06 ; 0.355751 -4.109208e-06 3.212500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 164 216 C_Lyso_19 N_Lyso_26 1 1.995306e-03 1.015100e-05 ; 0.414715 9.805060e-02 9.506827e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 164 218 C_Lyso_19 CA_Lyso_26 1 1.402423e-02 1.946383e-04 ; 0.490221 2.526212e-01 1.861136e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 219 C_Lyso_19 CB_Lyso_26 1 9.814891e-03 7.212512e-05 ; 0.440927 3.339061e-01 8.893520e-01 5.096750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 164 220 @@ -18478,12 +19729,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_19 N_Lyso_21 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.224281e-01 8.193622e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 165 174 O_Lyso_19 CA_Lyso_21 1 0.000000e+00 3.645954e-05 ; 0.426728 -3.645954e-05 1.174803e-01 6.694271e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 175 O_Lyso_19 CB_Lyso_21 1 0.000000e+00 4.695722e-06 ; 0.359729 -4.695722e-06 1.444865e-03 3.600072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 176 - O_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.503784e-06 ; 0.351057 -3.503784e-06 1.290632e-03 2.281562e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 165 178 - O_Lyso_19 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 180 - O_Lyso_19 OE1_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 186 - O_Lyso_19 OE2_Lyso_22 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 165 187 - O_Lyso_19 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 189 - O_Lyso_19 CA_Lyso_23 1 0.000000e+00 2.045665e-06 ; 0.335663 -2.045665e-06 1.307155e-03 9.243125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 191 + O_Lyso_19 OG1_Lyso_21 1 0.000000e+00 8.874921e-07 ; 0.313098 -8.874921e-07 0.000000e+00 1.088664e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 165 177 + O_Lyso_19 CG2_Lyso_21 1 0.000000e+00 3.478468e-06 ; 0.350845 -3.478468e-06 1.290632e-03 2.281562e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 165 178 + O_Lyso_19 C_Lyso_21 1 0.000000e+00 4.817817e-07 ; 0.297557 -4.817817e-07 0.000000e+00 2.558526e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 165 179 + O_Lyso_19 O_Lyso_21 1 0.000000e+00 7.822997e-06 ; 0.375360 -7.822997e-06 0.000000e+00 7.548156e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 180 + O_Lyso_19 N_Lyso_22 1 0.000000e+00 5.784148e-07 ; 0.302125 -5.784148e-07 0.000000e+00 5.516190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 165 181 + O_Lyso_19 CA_Lyso_22 1 0.000000e+00 2.095508e-06 ; 0.336337 -2.095508e-06 0.000000e+00 7.844555e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 165 182 + O_Lyso_19 CB_Lyso_22 1 0.000000e+00 6.217657e-06 ; 0.368244 -6.217657e-06 0.000000e+00 6.273945e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 183 + O_Lyso_19 CG_Lyso_22 1 0.000000e+00 2.461219e-06 ; 0.340876 -2.461219e-06 0.000000e+00 7.317857e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 165 184 + O_Lyso_19 CD_Lyso_22 1 0.000000e+00 8.950877e-07 ; 0.313320 -8.950877e-07 0.000000e+00 2.470442e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 165 185 + O_Lyso_19 OE1_Lyso_22 1 0.000000e+00 2.899333e-06 ; 0.345561 -2.899333e-06 0.000000e+00 5.123332e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 165 186 + O_Lyso_19 OE2_Lyso_22 1 0.000000e+00 2.899333e-06 ; 0.345561 -2.899333e-06 0.000000e+00 5.123332e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 165 187 + O_Lyso_19 O_Lyso_22 1 0.000000e+00 3.477039e-06 ; 0.350833 -3.477039e-06 0.000000e+00 4.077965e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 189 O_Lyso_19 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 193 O_Lyso_19 O_Lyso_24 1 7.624589e-03 4.354559e-05 ; 0.422787 3.337557e-01 8.867815e-01 9.680750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 165 205 O_Lyso_19 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 165 217 @@ -18673,23 +19930,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.231226e-06 ; 0.321757 -1.231226e-06 6.195245e-01 7.641960e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 166 171 N_Lyso_20 CA_Lyso_21 1 0.000000e+00 2.102377e-05 ; 0.407592 -2.102377e-05 9.999954e-01 9.998455e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 175 N_Lyso_20 CB_Lyso_21 1 0.000000e+00 6.476482e-06 ; 0.369498 -6.476482e-06 1.681785e-03 2.308744e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 176 - N_Lyso_20 C_Lyso_21 1 0.000000e+00 2.213058e-06 ; 0.337870 -2.213058e-06 2.030000e-06 2.119993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 179 - N_Lyso_20 N_Lyso_22 1 0.000000e+00 1.372768e-06 ; 0.324688 -1.372768e-06 3.833000e-05 1.579187e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 181 - N_Lyso_20 CA_Lyso_22 1 0.000000e+00 9.569406e-06 ; 0.381716 -9.569406e-06 2.573525e-04 6.603375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 182 + N_Lyso_20 OG1_Lyso_21 1 0.000000e+00 3.444725e-07 ; 0.289354 -3.444725e-07 0.000000e+00 2.244964e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 166 177 + N_Lyso_20 CG2_Lyso_21 1 0.000000e+00 1.880498e-06 ; 0.333316 -1.880498e-06 0.000000e+00 6.370750e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 166 178 + N_Lyso_20 C_Lyso_21 1 0.000000e+00 6.997270e-07 ; 0.306957 -6.997270e-07 2.030000e-06 2.119993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 179 + N_Lyso_20 O_Lyso_21 1 0.000000e+00 1.768028e-07 ; 0.273710 -1.768028e-07 0.000000e+00 8.601628e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 180 + N_Lyso_20 N_Lyso_22 1 0.000000e+00 8.875558e-07 ; 0.313100 -8.875558e-07 3.833000e-05 1.579187e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 181 N_Lyso_20 N_Lyso_23 1 3.409299e-03 1.125327e-05 ; 0.385865 2.582211e-01 2.072889e-01 1.071500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 190 N_Lyso_20 CA_Lyso_23 1 6.074692e-03 2.852839e-05 ; 0.409222 3.233787e-01 7.262667e-01 1.841000e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 166 191 N_Lyso_20 C_Lyso_23 1 4.556592e-03 1.716524e-05 ; 0.394459 3.023921e-01 4.849666e-01 2.398500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 192 - N_Lyso_20 O_Lyso_23 1 0.000000e+00 5.169790e-07 ; 0.299311 -5.169790e-07 8.696350e-04 7.235000e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 193 N_Lyso_20 N_Lyso_24 1 2.770526e-03 5.737397e-06 ; 0.357020 3.344641e-01 8.989531e-01 2.500500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 194 N_Lyso_20 CA_Lyso_24 1 7.013823e-03 3.626631e-05 ; 0.415839 3.391144e-01 9.831034e-01 5.002000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 195 N_Lyso_20 CB_Lyso_24 1 4.572198e-03 3.461729e-05 ; 0.443127 1.509722e-01 2.632086e-02 2.636000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 166 196 - N_Lyso_20 CE1_Lyso_24 1 0.000000e+00 2.250492e-06 ; 0.338342 -2.250492e-06 5.755000e-05 6.437500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 200 - N_Lyso_20 CE2_Lyso_24 1 0.000000e+00 2.250492e-06 ; 0.338342 -2.250492e-06 5.755000e-05 6.437500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 201 N_Lyso_20 C_Lyso_24 1 2.944372e-03 6.389931e-06 ; 0.359819 3.391793e-01 9.843308e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 204 N_Lyso_20 O_Lyso_24 1 3.749151e-04 1.034373e-07 ; 0.255147 3.397259e-01 9.947386e-01 5.000250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 166 205 - N_Lyso_20 N_Lyso_25 1 0.000000e+00 1.173069e-06 ; 0.320462 -1.173069e-06 1.555950e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 166 206 N_Lyso_20 CA_Lyso_25 1 1.217216e-02 1.260417e-04 ; 0.466865 2.938739e-01 4.116474e-01 1.856500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 207 - N_Lyso_20 C_Lyso_25 1 0.000000e+00 1.840241e-06 ; 0.332715 -1.840241e-06 3.411650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 166 216 N_Lyso_20 CA_Lyso_26 1 1.090809e-02 1.174842e-04 ; 0.469936 2.531967e-01 1.881861e-01 2.930000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 219 N_Lyso_20 CB_Lyso_26 1 5.830516e-03 2.517586e-05 ; 0.403533 3.375745e-01 9.544002e-01 5.174000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 166 220 N_Lyso_20 OG1_Lyso_26 1 7.593031e-04 4.321643e-07 ; 0.287876 3.335197e-01 8.827636e-01 2.499000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 166 221 @@ -18703,14 +19957,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.656759e-05 ; 0.415620 -2.656759e-05 9.993698e-01 5.205259e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 182 CA_Lyso_20 CB_Lyso_22 1 0.000000e+00 4.665550e-05 ; 0.435587 -4.665550e-05 6.142454e-01 1.664385e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 183 CA_Lyso_20 CG_Lyso_22 1 0.000000e+00 3.120699e-04 ; 0.510334 -3.120699e-04 1.794218e-02 1.711121e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 184 - CA_Lyso_20 CD_Lyso_22 1 0.000000e+00 1.614129e-05 ; 0.398714 -1.614129e-05 9.032500e-06 1.663738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 185 - CA_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.506478e-06 ; 0.327213 -1.506478e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 186 - CA_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.506478e-06 ; 0.327213 -1.506478e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 187 + CA_Lyso_20 CD_Lyso_22 1 0.000000e+00 6.022611e-06 ; 0.367267 -6.022611e-06 9.032500e-06 1.663738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 185 + CA_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.127186e-06 ; 0.319399 -1.127186e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 186 + CA_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.127186e-06 ; 0.319399 -1.127186e-06 6.888000e-04 6.391485e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 167 187 CA_Lyso_20 C_Lyso_22 1 7.969952e-03 1.052046e-04 ; 0.486142 1.509443e-01 7.311889e-01 4.004909e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 188 + CA_Lyso_20 O_Lyso_22 1 0.000000e+00 2.729178e-06 ; 0.343824 -2.729178e-06 0.000000e+00 4.055530e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 189 CA_Lyso_20 N_Lyso_23 1 4.035467e-03 1.911312e-05 ; 0.409801 2.130081e-01 9.954833e-01 1.651700e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 190 CA_Lyso_20 CA_Lyso_23 1 7.527589e-03 7.212249e-05 ; 0.460860 1.964179e-01 9.964590e-01 2.275099e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 191 CA_Lyso_20 C_Lyso_23 1 1.454125e-02 1.589449e-04 ; 0.471094 3.325807e-01 8.669562e-01 1.336495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 192 - CA_Lyso_20 O_Lyso_23 1 0.000000e+00 5.504520e-06 ; 0.364524 -5.504520e-06 2.225775e-04 1.869417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 193 + CA_Lyso_20 O_Lyso_23 1 0.000000e+00 4.318789e-06 ; 0.357229 -4.318789e-06 2.225775e-04 1.869417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 193 CA_Lyso_20 N_Lyso_24 1 7.410244e-03 4.051430e-05 ; 0.419723 3.388415e-01 9.779549e-01 7.750250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 194 CA_Lyso_20 CA_Lyso_24 1 1.798870e-02 2.383375e-04 ; 0.486443 3.394275e-01 9.890448e-01 9.035600e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 195 CA_Lyso_20 CB_Lyso_24 1 2.448759e-02 4.736195e-04 ; 0.518100 3.165212e-01 6.452174e-01 1.460655e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 167 196 @@ -18720,23 +19975,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_20 CE1_Lyso_24 1 5.319566e-03 4.178854e-05 ; 0.445858 1.692915e-01 3.744500e-02 1.438875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 200 CA_Lyso_20 CE2_Lyso_24 1 5.319566e-03 4.178854e-05 ; 0.445858 1.692915e-01 3.744500e-02 1.438875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 201 CA_Lyso_20 CZ_Lyso_24 1 6.822818e-03 7.571619e-05 ; 0.472285 1.537017e-01 2.774027e-02 8.257750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 202 - CA_Lyso_20 OH_Lyso_24 1 0.000000e+00 6.343063e-06 ; 0.368857 -6.343063e-06 7.207300e-04 1.306850e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 203 CA_Lyso_20 C_Lyso_24 1 1.170172e-02 1.010402e-04 ; 0.452940 3.388017e-01 9.772051e-01 6.867250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 204 CA_Lyso_20 O_Lyso_24 1 2.691282e-03 5.332422e-06 ; 0.354400 3.395737e-01 9.918306e-01 1.592450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 167 205 - CA_Lyso_20 N_Lyso_25 1 0.000000e+00 9.576423e-06 ; 0.381739 -9.576423e-06 2.557975e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 206 CA_Lyso_20 CA_Lyso_25 1 3.251602e-02 1.050030e-03 ; 0.564310 2.517289e-01 1.829453e-01 1.712750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 207 - CA_Lyso_20 C_Lyso_25 1 0.000000e+00 2.486141e-05 ; 0.413327 -2.486141e-05 3.870000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 167 216 - CA_Lyso_20 N_Lyso_26 1 0.000000e+00 8.424569e-06 ; 0.377684 -8.424569e-06 6.917600e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 167 218 + CA_Lyso_20 OH_Lyso_25 1 0.000000e+00 5.991154e-06 ; 0.367107 -5.991154e-06 0.000000e+00 1.928225e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 215 CA_Lyso_20 CA_Lyso_26 1 3.795166e-02 1.151361e-03 ; 0.558466 3.127446e-01 5.918717e-01 1.078650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 219 CA_Lyso_20 CB_Lyso_26 1 1.315806e-02 1.275881e-04 ; 0.461781 3.392453e-01 9.855822e-01 5.295175e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 220 CA_Lyso_20 OG1_Lyso_26 1 3.635973e-03 9.789057e-06 ; 0.372981 3.376296e-01 9.554124e-01 1.479550e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 167 221 CA_Lyso_20 CG2_Lyso_26 1 8.255105e-03 5.077527e-05 ; 0.428044 3.355312e-01 9.176018e-01 5.641950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 167 222 - CA_Lyso_20 CG_Lyso_32 1 0.000000e+00 7.364831e-05 ; 0.452477 -7.364831e-05 6.425025e-04 5.555000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 167 262 CB_Lyso_20 CA_Lyso_21 1 0.000000e+00 1.531418e-05 ; 0.396970 -1.531418e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 175 CB_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.042950e-05 ; 0.384464 -1.042950e-05 9.999620e-01 9.023906e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 176 CB_Lyso_20 OG1_Lyso_21 1 1.836651e-03 6.649403e-06 ; 0.391856 1.268266e-01 5.528976e-01 4.816795e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 177 CB_Lyso_20 CG2_Lyso_21 1 0.000000e+00 2.291014e-05 ; 0.410521 -2.291014e-05 2.326483e-01 1.142433e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 178 CB_Lyso_20 C_Lyso_21 1 0.000000e+00 5.845764e-06 ; 0.366356 -5.845764e-06 9.866058e-01 7.535019e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 179 + CB_Lyso_20 O_Lyso_21 1 0.000000e+00 2.083597e-06 ; 0.336177 -2.083597e-06 0.000000e+00 3.440178e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 180 CB_Lyso_20 N_Lyso_22 1 1.088401e-03 3.239186e-06 ; 0.379264 9.142857e-02 9.845825e-01 1.695064e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 181 CB_Lyso_20 CA_Lyso_22 1 3.260363e-03 3.404824e-05 ; 0.467525 7.805079e-02 9.778435e-01 2.177715e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 182 CB_Lyso_20 CB_Lyso_22 1 3.740532e-03 3.789398e-05 ; 0.465164 9.230739e-02 7.163282e-01 1.212556e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 183 @@ -18745,10 +19997,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_20 OE1_Lyso_22 1 0.000000e+00 1.821958e-06 ; 0.332439 -1.821958e-06 2.205775e-03 1.621057e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 168 186 CB_Lyso_20 OE2_Lyso_22 1 0.000000e+00 1.821958e-06 ; 0.332439 -1.821958e-06 2.205775e-03 1.621057e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 168 187 CB_Lyso_20 C_Lyso_22 1 0.000000e+00 9.944320e-06 ; 0.382940 -9.944320e-06 7.075452e-02 4.969850e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 188 - CB_Lyso_20 O_Lyso_22 1 0.000000e+00 4.307534e-06 ; 0.357151 -4.307534e-06 3.636325e-04 5.276117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 189 + CB_Lyso_20 O_Lyso_22 1 0.000000e+00 3.883339e-06 ; 0.354079 -3.883339e-06 3.636325e-04 5.276117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 189 CB_Lyso_20 N_Lyso_23 1 4.084669e-03 2.172132e-05 ; 0.417787 1.920294e-01 8.053063e-01 2.000677e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 190 CB_Lyso_20 CA_Lyso_23 1 8.303626e-03 1.134335e-04 ; 0.488929 1.519617e-01 5.864453e-01 3.149834e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 191 CB_Lyso_20 C_Lyso_23 1 4.403677e-03 3.507672e-05 ; 0.446890 1.382140e-01 8.011631e-02 5.606225e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 192 + CB_Lyso_20 O_Lyso_23 1 0.000000e+00 2.353448e-06 ; 0.339606 -2.353448e-06 0.000000e+00 4.313185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 193 CB_Lyso_20 N_Lyso_24 1 5.128866e-03 1.958993e-05 ; 0.395368 3.356988e-01 9.205663e-01 1.020460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 168 194 CB_Lyso_20 CA_Lyso_24 1 1.005594e-02 8.457927e-05 ; 0.450962 2.988972e-01 9.690190e-01 3.079335e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 195 CB_Lyso_20 CB_Lyso_24 1 8.360494e-03 5.811837e-05 ; 0.436865 3.006703e-01 8.551859e-01 2.626440e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 196 @@ -18762,17 +20015,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_20 C_Lyso_24 1 7.938954e-03 4.727781e-05 ; 0.425744 3.332800e-01 8.787010e-01 4.563750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 204 CB_Lyso_20 O_Lyso_24 1 1.934804e-03 2.760971e-06 ; 0.335535 3.389629e-01 9.802408e-01 7.004350e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 205 CB_Lyso_20 CA_Lyso_25 1 1.529424e-02 3.151300e-04 ; 0.523593 1.855693e-01 5.121852e-02 6.431025e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 207 + CB_Lyso_20 CE1_Lyso_25 1 0.000000e+00 6.383556e-06 ; 0.369053 -6.383556e-06 0.000000e+00 1.516622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 212 + CB_Lyso_20 CE2_Lyso_25 1 0.000000e+00 6.383556e-06 ; 0.369053 -6.383556e-06 0.000000e+00 1.516622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 213 + CB_Lyso_20 CZ_Lyso_25 1 0.000000e+00 6.635065e-06 ; 0.370243 -6.635065e-06 0.000000e+00 1.966540e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 168 214 + CB_Lyso_20 OH_Lyso_25 1 0.000000e+00 3.076073e-06 ; 0.347269 -3.076073e-06 0.000000e+00 2.866020e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 215 CB_Lyso_20 CA_Lyso_26 1 2.459940e-02 4.886281e-04 ; 0.520406 3.096070e-01 5.571941e-01 3.407000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 219 CB_Lyso_20 CB_Lyso_26 1 6.718904e-03 3.326458e-05 ; 0.412839 3.392772e-01 9.861886e-01 1.164232e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 220 CB_Lyso_20 OG1_Lyso_26 1 1.823650e-03 2.465412e-06 ; 0.332525 3.372357e-01 9.481971e-01 4.084275e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 168 221 CB_Lyso_20 CG2_Lyso_26 1 2.848799e-03 6.088424e-06 ; 0.358900 3.332411e-01 9.685192e-01 1.589357e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 222 CB_Lyso_20 CA_Lyso_30 1 7.125470e-03 7.187259e-05 ; 0.464827 1.766053e-01 4.310377e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 246 - CB_Lyso_20 O_Lyso_30 1 0.000000e+00 2.275148e-06 ; 0.338650 -2.275148e-06 6.206350e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 168 248 - CB_Lyso_20 CB_Lyso_32 1 0.000000e+00 2.495445e-05 ; 0.413456 -2.495445e-05 2.555000e-05 6.300000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 168 261 CB_Lyso_20 CG_Lyso_32 1 9.270670e-03 1.591111e-04 ; 0.507884 1.350398e-01 1.937105e-02 1.067400e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 168 262 CB_Lyso_20 CD1_Lyso_32 1 4.078878e-03 2.783089e-05 ; 0.435510 1.494494e-01 2.556079e-02 9.995250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 263 CB_Lyso_20 CD2_Lyso_32 1 4.078878e-03 2.783089e-05 ; 0.435510 1.494494e-01 2.556079e-02 9.995250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 168 264 - CB_Lyso_20 NE2_Lyso_141 1 0.000000e+00 7.251996e-06 ; 0.372997 -7.251996e-06 4.276300e-04 0.000000e+00 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 168 1112 CG_Lyso_20 O_Lyso_20 1 0.000000e+00 4.184242e-06 ; 0.356288 -4.184242e-06 9.723181e-01 6.133213e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 173 CG_Lyso_20 N_Lyso_21 1 0.000000e+00 9.816461e-07 ; 0.315740 -9.816461e-07 9.999945e-01 7.639336e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 174 CG_Lyso_20 CA_Lyso_21 1 0.000000e+00 8.008087e-06 ; 0.376092 -8.008087e-06 9.995034e-01 3.145791e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 175 @@ -18780,6 +20034,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OG1_Lyso_21 1 9.989581e-04 1.948458e-06 ; 0.353474 1.280393e-01 1.872993e-01 1.594098e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 177 CG_Lyso_20 CG2_Lyso_21 1 0.000000e+00 6.047974e-06 ; 0.367396 -6.047974e-06 3.697374e-02 2.174662e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 178 CG_Lyso_20 C_Lyso_21 1 1.906458e-03 8.740651e-06 ; 0.407586 1.039562e-01 8.688655e-01 1.175420e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 179 + CG_Lyso_20 O_Lyso_21 1 0.000000e+00 7.717614e-07 ; 0.309474 -7.717614e-07 0.000000e+00 9.584918e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 180 CG_Lyso_20 N_Lyso_22 1 9.269445e-04 1.097656e-06 ; 0.325264 1.956957e-01 9.377950e-01 2.171123e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 181 CG_Lyso_20 CA_Lyso_22 1 2.346881e-03 8.175321e-06 ; 0.389346 1.684292e-01 9.344345e-01 3.655867e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 182 CG_Lyso_20 CB_Lyso_22 1 1.851734e-03 4.674416e-06 ; 0.368999 1.833875e-01 9.275699e-01 2.721337e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 183 @@ -18788,6 +20043,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OE1_Lyso_22 1 0.000000e+00 7.210798e-07 ; 0.307727 -7.210798e-07 2.957210e-03 4.900480e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 169 186 CG_Lyso_20 OE2_Lyso_22 1 0.000000e+00 7.210798e-07 ; 0.307727 -7.210798e-07 2.957210e-03 4.900480e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 169 187 CG_Lyso_20 C_Lyso_22 1 5.072492e-03 2.433034e-05 ; 0.410665 2.643836e-01 8.203366e-01 5.064607e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 188 + CG_Lyso_20 O_Lyso_22 1 0.000000e+00 4.163558e-07 ; 0.293960 -4.163558e-07 0.000000e+00 9.570897e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 189 CG_Lyso_20 N_Lyso_23 1 2.318384e-03 4.802508e-06 ; 0.357037 2.797967e-01 8.724491e-01 4.003930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 190 CG_Lyso_20 CA_Lyso_23 1 6.125200e-03 4.098530e-05 ; 0.434095 2.288508e-01 8.518159e-01 1.041948e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 191 CG_Lyso_20 C_Lyso_23 1 6.971114e-03 3.734766e-05 ; 0.418305 3.252977e-01 7.535870e-01 9.682650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 192 @@ -18803,18 +20059,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_20 OH_Lyso_24 1 4.353936e-04 3.204532e-07 ; 0.300479 1.478902e-01 4.189572e-02 2.433635e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 203 CG_Lyso_20 C_Lyso_24 1 4.314789e-03 1.401123e-05 ; 0.384816 3.321873e-01 8.604180e-01 1.368750e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 204 CG_Lyso_20 O_Lyso_24 1 1.284835e-03 1.241105e-06 ; 0.314408 3.325265e-01 8.660525e-01 3.074050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 169 205 - CG_Lyso_20 N_Lyso_25 1 0.000000e+00 2.100201e-06 ; 0.336399 -2.100201e-06 1.104575e-04 5.525000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 206 + CG_Lyso_20 OH_Lyso_25 1 0.000000e+00 1.208715e-06 ; 0.321263 -1.208715e-06 0.000000e+00 2.112150e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 215 CG_Lyso_20 CB_Lyso_26 1 1.129066e-02 9.829665e-05 ; 0.453562 3.242202e-01 7.381233e-01 1.127497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 220 CG_Lyso_20 OG1_Lyso_26 1 2.056511e-03 3.559563e-06 ; 0.346506 2.970335e-01 4.374515e-01 4.760475e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 169 221 CG_Lyso_20 CG2_Lyso_26 1 3.055906e-03 7.342143e-06 ; 0.365971 3.179781e-01 6.560299e-01 1.444075e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 222 - CG_Lyso_20 N_Lyso_30 1 0.000000e+00 2.211412e-06 ; 0.337849 -2.211412e-06 6.818250e-05 2.052000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 169 245 CG_Lyso_20 CA_Lyso_30 1 2.345163e-03 1.064445e-05 ; 0.406904 1.291704e-01 1.730227e-02 4.620250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 246 - CG_Lyso_20 C_Lyso_30 1 0.000000e+00 3.053806e-06 ; 0.347059 -3.053806e-06 4.579925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 169 247 - CG_Lyso_20 CB_Lyso_32 1 0.000000e+00 7.284647e-06 ; 0.373136 -7.284647e-06 5.397075e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 169 261 CG_Lyso_20 CG_Lyso_32 1 6.896651e-03 6.777607e-05 ; 0.462814 1.754446e-01 4.215172e-02 6.305250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 169 262 CG_Lyso_20 CD1_Lyso_32 1 2.483426e-03 9.118801e-06 ; 0.392779 1.690849e-01 3.729642e-02 1.143525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 263 CG_Lyso_20 CD2_Lyso_32 1 2.483426e-03 9.118801e-06 ; 0.392779 1.690849e-01 3.729642e-02 1.143525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 169 264 - CG_Lyso_20 NE2_Lyso_141 1 0.000000e+00 2.915582e-06 ; 0.345722 -2.915582e-06 4.995500e-04 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 169 1112 OD1_Lyso_20 OD1_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 170 170 OD1_Lyso_20 OD2_Lyso_20 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 170 171 OD1_Lyso_20 C_Lyso_20 1 0.000000e+00 2.834448e-07 ; 0.284690 -2.834448e-07 8.332650e-01 4.972676e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 172 @@ -18851,8 +20103,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 OH_Lyso_24 1 3.196644e-04 1.764430e-07 ; 0.286408 1.447853e-01 3.162994e-02 1.950437e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 170 203 OD1_Lyso_20 C_Lyso_24 1 2.285396e-03 4.397116e-06 ; 0.352669 2.969579e-01 4.368155e-01 7.867250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 204 OD1_Lyso_20 O_Lyso_24 1 1.162700e-03 1.022343e-06 ; 0.309520 3.305817e-01 8.342402e-01 1.429077e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 205 - OD1_Lyso_20 O_Lyso_25 1 0.000000e+00 2.719504e-06 ; 0.343722 -2.719504e-06 6.578250e-04 2.214450e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 217 - OD1_Lyso_20 CA_Lyso_26 1 0.000000e+00 5.630925e-06 ; 0.365215 -5.630925e-06 1.743250e-05 2.480725e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 219 + OD1_Lyso_20 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 217 OD1_Lyso_20 CB_Lyso_26 1 4.769815e-03 2.656348e-05 ; 0.421015 2.141204e-01 8.872130e-02 7.498275e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 220 OD1_Lyso_20 OG1_Lyso_26 1 1.309169e-03 1.742349e-06 ; 0.331658 2.459216e-01 1.636022e-01 4.571925e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 170 221 OD1_Lyso_20 CG2_Lyso_26 1 1.045458e-03 1.072651e-06 ; 0.317584 2.547386e-01 1.938531e-01 9.448775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 222 @@ -18860,12 +20111,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 232 OD1_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 236 OD1_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 244 - OD1_Lyso_20 N_Lyso_30 1 0.000000e+00 5.934553e-07 ; 0.302772 -5.934553e-07 4.567750e-05 1.535500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 170 245 OD1_Lyso_20 CA_Lyso_30 1 6.279869e-04 8.077531e-07 ; 0.329778 1.220570e-01 1.508885e-02 2.833250e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 170 246 - OD1_Lyso_20 C_Lyso_30 1 0.000000e+00 6.991062e-07 ; 0.306934 -6.991062e-07 1.077812e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 170 247 OD1_Lyso_20 O_Lyso_30 1 1.853620e-03 6.506321e-06 ; 0.389839 1.320219e-01 1.827817e-02 6.914250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 170 248 OD1_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 258 - OD1_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.054866e-06 ; 0.355357 -4.054866e-06 3.743450e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 260 OD1_Lyso_20 CG_Lyso_32 1 2.255620e-03 6.815104e-06 ; 0.380220 1.866377e-01 5.228240e-02 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 170 262 OD1_Lyso_20 CD1_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 263 OD1_Lyso_20 CD2_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 170 264 @@ -18966,7 +20214,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 788 OD1_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 796 OD1_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 803 - OD1_Lyso_20 O_Lyso_104 1 0.000000e+00 2.752186e-06 ; 0.344064 -2.752186e-06 4.643675e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 170 814 + OD1_Lyso_20 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 814 OD1_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 820 OD1_Lyso_20 O_Lyso_105 1 1.237123e-03 4.127022e-06 ; 0.386548 9.271054e-02 1.740570e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 170 823 OD1_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 831 @@ -19016,7 +20264,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1102 OD1_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1105 OD1_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1111 - OD1_Lyso_20 NE2_Lyso_141 1 0.000000e+00 9.349410e-07 ; 0.314460 -9.349410e-07 7.768250e-05 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 170 1112 OD1_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1114 OD1_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1121 OD1_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 170 1128 @@ -19078,8 +20325,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 OH_Lyso_24 1 3.196644e-04 1.764430e-07 ; 0.286408 1.447853e-01 3.162994e-02 1.950437e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 171 203 OD2_Lyso_20 C_Lyso_24 1 2.285396e-03 4.397116e-06 ; 0.352669 2.969579e-01 4.368155e-01 7.867250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 171 204 OD2_Lyso_20 O_Lyso_24 1 1.162700e-03 1.022343e-06 ; 0.309520 3.305817e-01 8.342402e-01 1.429077e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 205 - OD2_Lyso_20 O_Lyso_25 1 0.000000e+00 2.719504e-06 ; 0.343722 -2.719504e-06 6.578250e-04 2.214450e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 217 - OD2_Lyso_20 CA_Lyso_26 1 0.000000e+00 5.630925e-06 ; 0.365215 -5.630925e-06 1.743250e-05 2.480725e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 219 + OD2_Lyso_20 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 217 OD2_Lyso_20 CB_Lyso_26 1 4.769815e-03 2.656348e-05 ; 0.421015 2.141204e-01 8.872130e-02 7.498275e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 220 OD2_Lyso_20 OG1_Lyso_26 1 1.309169e-03 1.742349e-06 ; 0.331658 2.459216e-01 1.636022e-01 4.571925e-04 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 171 221 OD2_Lyso_20 CG2_Lyso_26 1 1.045458e-03 1.072651e-06 ; 0.317584 2.547386e-01 1.938531e-01 9.448775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 222 @@ -19087,12 +20333,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 232 OD2_Lyso_20 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 236 OD2_Lyso_20 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 244 - OD2_Lyso_20 N_Lyso_30 1 0.000000e+00 5.934553e-07 ; 0.302772 -5.934553e-07 4.567750e-05 1.535500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 171 245 OD2_Lyso_20 CA_Lyso_30 1 6.279869e-04 8.077531e-07 ; 0.329778 1.220570e-01 1.508885e-02 2.833250e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 171 246 - OD2_Lyso_20 C_Lyso_30 1 0.000000e+00 6.991062e-07 ; 0.306934 -6.991062e-07 1.077812e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 171 247 OD2_Lyso_20 O_Lyso_30 1 1.853620e-03 6.506321e-06 ; 0.389839 1.320219e-01 1.827817e-02 6.914250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 171 248 OD2_Lyso_20 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 258 - OD2_Lyso_20 CA_Lyso_32 1 0.000000e+00 4.054866e-06 ; 0.355357 -4.054866e-06 3.743450e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 260 OD2_Lyso_20 CG_Lyso_32 1 2.255620e-03 6.815104e-06 ; 0.380220 1.866377e-01 5.228240e-02 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 171 262 OD2_Lyso_20 CD1_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 263 OD2_Lyso_20 CD2_Lyso_32 1 8.039044e-04 9.530359e-07 ; 0.325325 1.695273e-01 3.761526e-02 2.501500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 171 264 @@ -19193,7 +20436,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 788 OD2_Lyso_20 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 796 OD2_Lyso_20 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 803 - OD2_Lyso_20 O_Lyso_104 1 0.000000e+00 2.752186e-06 ; 0.344064 -2.752186e-06 4.643675e-04 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 171 814 + OD2_Lyso_20 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 814 OD2_Lyso_20 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 820 OD2_Lyso_20 O_Lyso_105 1 1.237123e-03 4.127022e-06 ; 0.386548 9.271054e-02 1.740570e-03 0.000000e+00 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 171 823 OD2_Lyso_20 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 831 @@ -19243,7 +20486,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_20 OD1_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1102 OD2_Lyso_20 O_Lyso_140 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1105 OD2_Lyso_20 OE1_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1111 - OD2_Lyso_20 NE2_Lyso_141 1 0.000000e+00 9.349410e-07 ; 0.314460 -9.349410e-07 7.768250e-05 0.000000e+00 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 171 1112 OD2_Lyso_20 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1114 OD2_Lyso_20 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1121 OD2_Lyso_20 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 171 1128 @@ -19277,21 +20519,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_20 CA_Lyso_22 1 0.000000e+00 4.264762e-06 ; 0.356855 -4.264762e-06 9.999573e-01 9.244294e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 172 182 C_Lyso_20 CB_Lyso_22 1 0.000000e+00 1.210310e-05 ; 0.389261 -1.210310e-05 5.399880e-01 2.920589e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 183 C_Lyso_20 CG_Lyso_22 1 0.000000e+00 5.308977e-06 ; 0.363427 -5.308977e-06 3.633787e-03 2.393287e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 184 - C_Lyso_20 OE1_Lyso_22 1 0.000000e+00 8.686269e-07 ; 0.312538 -8.686269e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 186 - C_Lyso_20 OE2_Lyso_22 1 0.000000e+00 8.686269e-07 ; 0.312538 -8.686269e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 187 + C_Lyso_20 CD_Lyso_22 1 0.000000e+00 9.374052e-07 ; 0.314529 -9.374052e-07 0.000000e+00 9.914337e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 185 + C_Lyso_20 OE1_Lyso_22 1 0.000000e+00 7.551350e-07 ; 0.308912 -7.551350e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 186 + C_Lyso_20 OE2_Lyso_22 1 0.000000e+00 7.551350e-07 ; 0.308912 -7.551350e-07 4.752225e-04 3.330722e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 172 187 C_Lyso_20 C_Lyso_22 1 2.616463e-03 1.186478e-05 ; 0.406840 1.442480e-01 9.828850e-01 6.123876e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 188 + C_Lyso_20 O_Lyso_22 1 0.000000e+00 5.478522e-07 ; 0.300761 -5.478522e-07 0.000000e+00 4.076927e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 172 189 C_Lyso_20 N_Lyso_23 1 1.112605e-03 1.563138e-06 ; 0.334664 1.979814e-01 9.984997e-01 2.212191e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 172 190 C_Lyso_20 CA_Lyso_23 1 3.650296e-03 1.552897e-05 ; 0.402534 2.145129e-01 9.961792e-01 1.605680e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 172 191 C_Lyso_20 C_Lyso_23 1 6.199606e-03 3.981094e-05 ; 0.431128 2.413603e-01 1.498547e-01 2.773500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 192 C_Lyso_20 N_Lyso_24 1 4.730611e-03 2.071338e-05 ; 0.404472 2.700993e-01 2.605204e-01 4.935000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 172 194 C_Lyso_20 CA_Lyso_24 1 1.187102e-02 1.558073e-04 ; 0.485680 2.261146e-01 1.117539e-01 1.071550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 172 195 - C_Lyso_20 CD1_Lyso_24 1 0.000000e+00 3.085308e-06 ; 0.347356 -3.085308e-06 4.230700e-04 4.979175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 198 - C_Lyso_20 CD2_Lyso_24 1 0.000000e+00 3.085308e-06 ; 0.347356 -3.085308e-06 4.230700e-04 4.979175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 199 - C_Lyso_20 CE1_Lyso_24 1 0.000000e+00 3.412276e-06 ; 0.350284 -3.412276e-06 1.857350e-04 9.086575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 200 - C_Lyso_20 CE2_Lyso_24 1 0.000000e+00 3.412276e-06 ; 0.350284 -3.412276e-06 1.857350e-04 9.086575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 201 - C_Lyso_20 C_Lyso_24 1 0.000000e+00 2.693977e-06 ; 0.343452 -2.693977e-06 1.133205e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 172 204 C_Lyso_20 O_Lyso_24 1 2.108225e-03 6.599161e-06 ; 0.382468 1.683779e-01 3.679250e-02 6.060250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 172 205 - C_Lyso_20 CG2_Lyso_26 1 0.000000e+00 6.056347e-06 ; 0.367438 -6.056347e-06 2.285000e-04 1.844750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 172 222 O_Lyso_20 O_Lyso_20 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 173 O_Lyso_20 CB_Lyso_21 1 0.000000e+00 1.335348e-05 ; 0.392464 -1.335348e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 176 O_Lyso_20 OG1_Lyso_21 1 0.000000e+00 1.467400e-06 ; 0.326497 -1.467400e-06 2.087945e-03 6.774989e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 173 177 @@ -19301,8 +20539,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_20 N_Lyso_22 1 0.000000e+00 7.540259e-07 ; 0.308875 -7.540259e-07 9.990548e-01 8.626855e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 181 O_Lyso_20 CA_Lyso_22 1 0.000000e+00 2.604712e-06 ; 0.342489 -2.604712e-06 9.979898e-01 7.147352e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 182 O_Lyso_20 CB_Lyso_22 1 0.000000e+00 2.135707e-05 ; 0.408127 -2.135707e-05 2.276569e-02 3.017809e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 173 183 - O_Lyso_20 OE1_Lyso_22 1 0.000000e+00 6.294168e-06 ; 0.368619 -6.294168e-06 2.774850e-04 7.442184e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 186 - O_Lyso_20 OE2_Lyso_22 1 0.000000e+00 6.294168e-06 ; 0.368619 -6.294168e-06 2.774850e-04 7.442184e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 187 + O_Lyso_20 CG_Lyso_22 1 0.000000e+00 4.669085e-06 ; 0.359558 -4.669085e-06 0.000000e+00 2.798761e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 173 184 + O_Lyso_20 CD_Lyso_22 1 0.000000e+00 5.583670e-07 ; 0.301238 -5.583670e-07 0.000000e+00 4.423976e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 185 + O_Lyso_20 OE1_Lyso_22 1 0.000000e+00 4.843347e-06 ; 0.360658 -4.843347e-06 0.000000e+00 7.269467e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 186 + O_Lyso_20 OE2_Lyso_22 1 0.000000e+00 4.843347e-06 ; 0.360658 -4.843347e-06 0.000000e+00 7.269467e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 173 187 O_Lyso_20 C_Lyso_22 1 1.147071e-03 2.077458e-06 ; 0.349133 1.583392e-01 9.703251e-01 4.609784e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 188 O_Lyso_20 O_Lyso_22 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.600242e-01 1.267560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 189 O_Lyso_20 N_Lyso_23 1 2.410838e-04 7.520465e-08 ; 0.260423 1.932108e-01 9.979496e-01 2.423545e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 190 @@ -19311,9 +20551,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_20 O_Lyso_23 1 2.644372e-03 1.621706e-05 ; 0.427834 1.077986e-01 7.875577e-02 9.894923e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 193 O_Lyso_20 N_Lyso_24 1 1.028865e-03 9.387786e-07 ; 0.311435 2.818991e-01 3.269282e-01 2.715300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 173 194 O_Lyso_20 CA_Lyso_24 1 3.220779e-03 1.253931e-05 ; 0.396630 2.068180e-01 7.709063e-02 9.208150e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 173 195 - O_Lyso_20 CG_Lyso_24 1 0.000000e+00 9.367326e-07 ; 0.314510 -9.367326e-07 6.044950e-04 5.616200e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 197 - O_Lyso_20 CD1_Lyso_24 1 0.000000e+00 8.796444e-07 ; 0.312866 -8.796444e-07 1.039172e-03 1.576775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 198 - O_Lyso_20 CD2_Lyso_24 1 0.000000e+00 8.796444e-07 ; 0.312866 -8.796444e-07 1.039172e-03 1.576775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 199 + O_Lyso_20 CE1_Lyso_24 1 0.000000e+00 8.317213e-07 ; 0.311409 -8.317213e-07 0.000000e+00 1.496402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 200 + O_Lyso_20 CE2_Lyso_24 1 0.000000e+00 8.317213e-07 ; 0.311409 -8.317213e-07 0.000000e+00 1.496402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 201 O_Lyso_20 C_Lyso_24 1 9.828773e-04 2.982704e-06 ; 0.380497 8.097081e-02 6.843847e-03 2.755000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 173 204 O_Lyso_20 O_Lyso_24 1 3.672022e-03 1.087679e-05 ; 0.378965 3.099200e-01 5.605601e-01 1.270410e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 173 205 O_Lyso_20 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 173 217 @@ -19499,11 +20738,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_21 CA_Lyso_22 1 0.000000e+00 4.201419e-06 ; 0.356410 -4.201419e-06 9.999737e-01 9.998818e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 174 182 N_Lyso_21 CB_Lyso_22 1 0.000000e+00 5.372237e-06 ; 0.363786 -5.372237e-06 4.086888e-01 2.143187e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 183 N_Lyso_21 CG_Lyso_22 1 0.000000e+00 3.071522e-05 ; 0.420674 -3.071522e-05 1.777946e-02 1.226622e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 184 - N_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.592855e-06 ; 0.328737 -1.592855e-06 9.977975e-04 9.082375e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 174 185 N_Lyso_21 C_Lyso_22 1 1.721602e-03 8.736782e-06 ; 0.414543 8.481137e-02 1.685981e-01 3.296753e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 174 188 + N_Lyso_21 O_Lyso_22 1 0.000000e+00 1.873089e-07 ; 0.275030 -1.873089e-07 0.000000e+00 1.162123e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 174 189 N_Lyso_21 N_Lyso_23 1 2.765000e-03 8.709938e-06 ; 0.382872 2.194397e-01 6.604102e-01 9.681930e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 174 190 N_Lyso_21 CA_Lyso_23 1 5.478717e-03 4.202211e-05 ; 0.444085 1.785747e-01 4.476859e-02 1.433525e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 174 191 - N_Lyso_21 NE2_Lyso_141 1 0.000000e+00 2.869107e-06 ; 0.345259 -2.869107e-06 2.525000e-06 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 174 1112 CA_Lyso_21 CB_Lyso_22 1 0.000000e+00 4.939088e-05 ; 0.437660 -4.939088e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 183 CA_Lyso_21 CG_Lyso_22 1 0.000000e+00 4.390861e-05 ; 0.433390 -4.390861e-05 6.860874e-01 8.513886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 184 CA_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.059959e-05 ; 0.384982 -1.059959e-05 1.889267e-01 5.377608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 185 @@ -19513,23 +20751,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_21 O_Lyso_22 1 0.000000e+00 6.815865e-05 ; 0.449566 -6.815865e-05 1.654316e-02 6.235914e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 189 CA_Lyso_21 N_Lyso_23 1 0.000000e+00 4.250696e-06 ; 0.356756 -4.250696e-06 1.000000e+00 4.827516e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 190 CA_Lyso_21 CA_Lyso_23 1 4.101467e-03 5.893904e-05 ; 0.493072 7.135350e-02 9.741687e-01 2.467942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 191 - CA_Lyso_21 C_Lyso_23 1 0.000000e+00 1.394283e-05 ; 0.393879 -1.394283e-05 1.532750e-05 1.159508e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 192 - CA_Lyso_21 N_Lyso_24 1 0.000000e+00 1.122378e-05 ; 0.386822 -1.122378e-05 2.091825e-04 4.888540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 194 - CA_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.045100e-05 ; 0.430438 -4.045100e-05 6.224125e-04 1.961188e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 195 - CA_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.365972e-05 ; 0.440694 -5.365972e-05 1.587500e-06 2.510448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 196 - CA_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.013965e-05 ; 0.383562 -1.013965e-05 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 198 - CA_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.013965e-05 ; 0.383562 -1.013965e-05 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 199 - CA_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.948849e-06 ; 0.379589 -8.948849e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 200 - CA_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.948849e-06 ; 0.379589 -8.948849e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 201 - CA_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.558757e-05 ; 0.397556 -1.558757e-05 9.992750e-04 3.562085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 202 - CA_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.354649e-06 ; 0.368913 -6.354649e-06 9.938600e-04 2.013360e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 203 - CA_Lyso_21 CA_Lyso_141 1 0.000000e+00 8.165100e-05 ; 0.456384 -8.165100e-05 2.171775e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 175 1107 - CA_Lyso_21 CB_Lyso_141 1 0.000000e+00 3.281922e-05 ; 0.423004 -3.281922e-05 9.245900e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 175 1108 + CA_Lyso_21 C_Lyso_23 1 0.000000e+00 4.879110e-06 ; 0.360879 -4.879110e-06 1.532750e-05 1.159508e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 192 + CA_Lyso_21 O_Lyso_23 1 0.000000e+00 2.396944e-06 ; 0.340125 -2.396944e-06 0.000000e+00 3.142465e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 193 + CA_Lyso_21 N_Lyso_24 1 0.000000e+00 8.989422e-06 ; 0.379732 -8.989422e-06 2.091825e-04 4.888540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 175 194 + CA_Lyso_21 CA_Lyso_24 1 0.000000e+00 3.204012e-05 ; 0.422158 -3.204012e-05 6.224125e-04 1.961188e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 195 + CA_Lyso_21 CB_Lyso_24 1 0.000000e+00 2.054116e-05 ; 0.406804 -2.054116e-05 1.587500e-06 2.510448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 196 + CA_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.513852e-05 ; 0.396589 -1.513852e-05 0.000000e+00 4.101020e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 197 + CA_Lyso_21 CD1_Lyso_24 1 0.000000e+00 9.216684e-06 ; 0.380523 -9.216684e-06 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 198 + CA_Lyso_21 CD2_Lyso_24 1 0.000000e+00 9.216684e-06 ; 0.380523 -9.216684e-06 9.071950e-04 8.279182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 199 + CA_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.311860e-06 ; 0.377261 -8.311860e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 200 + CA_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.311860e-06 ; 0.377261 -8.311860e-06 1.047027e-03 6.513710e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 201 + CA_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.485746e-05 ; 0.395970 -1.485746e-05 9.992750e-04 3.562085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 202 + CA_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.029032e-06 ; 0.367300 -6.029032e-06 9.938600e-04 2.013360e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 203 + CA_Lyso_21 O_Lyso_24 1 0.000000e+00 4.730528e-06 ; 0.359950 -4.730528e-06 0.000000e+00 3.575800e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 175 205 + CA_Lyso_21 CA_Lyso_25 1 0.000000e+00 6.629248e-05 ; 0.448527 -6.629248e-05 0.000000e+00 1.550822e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 207 + CA_Lyso_21 CB_Lyso_25 1 0.000000e+00 3.581639e-05 ; 0.426095 -3.581639e-05 0.000000e+00 3.281905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 175 208 + CA_Lyso_21 CD1_Lyso_25 1 0.000000e+00 1.389804e-05 ; 0.393773 -1.389804e-05 0.000000e+00 2.202117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 210 + CA_Lyso_21 CD2_Lyso_25 1 0.000000e+00 1.389804e-05 ; 0.393773 -1.389804e-05 0.000000e+00 2.202117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 211 + CA_Lyso_21 CE1_Lyso_25 1 0.000000e+00 1.534131e-05 ; 0.397029 -1.534131e-05 0.000000e+00 4.539810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 212 + CA_Lyso_21 CE2_Lyso_25 1 0.000000e+00 1.534131e-05 ; 0.397029 -1.534131e-05 0.000000e+00 4.539810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 213 + CA_Lyso_21 CZ_Lyso_25 1 0.000000e+00 1.496548e-05 ; 0.396209 -1.496548e-05 0.000000e+00 3.760275e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 175 214 + CA_Lyso_21 OH_Lyso_25 1 0.000000e+00 6.886988e-06 ; 0.371395 -6.886988e-06 0.000000e+00 5.357175e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 175 215 + CA_Lyso_21 CB_Lyso_26 1 0.000000e+00 6.837922e-05 ; 0.449687 -6.837922e-05 0.000000e+00 1.909885e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 175 220 + CA_Lyso_21 CG2_Lyso_26 1 0.000000e+00 2.545961e-05 ; 0.414147 -2.545961e-05 0.000000e+00 2.315865e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 175 222 + CA_Lyso_21 CD_Lyso_27 1 0.000000e+00 2.396164e-05 ; 0.412059 -2.396164e-05 0.000000e+00 1.532532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 175 230 CA_Lyso_21 CG_Lyso_141 1 3.069868e-02 3.824967e-04 ; 0.481487 6.159589e-01 1.847728e-02 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 175 1109 CA_Lyso_21 CD_Lyso_141 1 1.866173e-02 1.560797e-04 ; 0.450539 5.578239e-01 1.421187e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 175 1110 CA_Lyso_21 OE1_Lyso_141 1 4.296425e-03 1.429479e-05 ; 0.386377 3.228322e-01 4.919227e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 175 1111 CA_Lyso_21 NE2_Lyso_141 1 1.381222e-02 7.529225e-05 ; 0.419515 6.334563e-01 1.999611e-02 2.501000e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 175 1112 - CA_Lyso_21 CB_Lyso_142 1 0.000000e+00 6.951128e-05 ; 0.450303 -6.951128e-05 7.611150e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 175 1117 CA_Lyso_21 CG2_Lyso_142 1 4.069172e-02 5.689553e-04 ; 0.490827 7.275684e-01 3.058254e-02 2.472575e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 175 1119 CB_Lyso_21 CA_Lyso_22 1 0.000000e+00 5.859841e-05 ; 0.443940 -5.859841e-05 9.999795e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 182 CB_Lyso_21 CB_Lyso_22 1 0.000000e+00 2.230302e-05 ; 0.409603 -2.230302e-05 9.966512e-01 9.188530e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 183 @@ -19538,22 +20787,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_21 OE1_Lyso_22 1 8.460956e-04 1.278221e-06 ; 0.338738 1.400144e-01 6.154857e-02 4.160267e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 176 186 CB_Lyso_21 OE2_Lyso_22 1 8.460956e-04 1.278221e-06 ; 0.338738 1.400144e-01 6.154857e-02 4.160267e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 176 187 CB_Lyso_21 C_Lyso_22 1 0.000000e+00 7.993122e-05 ; 0.455575 -7.993122e-05 3.286536e-01 7.605895e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 188 + CB_Lyso_21 O_Lyso_22 1 0.000000e+00 4.267067e-06 ; 0.356871 -4.267067e-06 0.000000e+00 2.984663e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 189 CB_Lyso_21 N_Lyso_23 1 0.000000e+00 1.284028e-04 ; 0.473930 -1.284028e-04 1.513223e-02 2.129660e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 176 190 - CB_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.731810e-05 ; 0.427556 -3.731810e-05 2.142575e-04 1.665595e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 191 - CB_Lyso_21 CA_Lyso_24 1 0.000000e+00 6.003776e-05 ; 0.444838 -6.003776e-05 2.381825e-04 3.303079e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 195 - CB_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.251416e-05 ; 0.422674 -3.251416e-05 8.628425e-04 3.356653e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 196 - CB_Lyso_21 CG_Lyso_24 1 0.000000e+00 8.867351e-06 ; 0.379300 -8.867351e-06 4.552925e-04 1.092660e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 197 - CB_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.017653e-05 ; 0.383678 -1.017653e-05 1.979323e-03 1.403557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 198 - CB_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.017653e-05 ; 0.383678 -1.017653e-05 1.979323e-03 1.403557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 199 + CB_Lyso_21 CA_Lyso_23 1 0.000000e+00 2.805076e-05 ; 0.417505 -2.805076e-05 2.142575e-04 1.665595e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 191 + CB_Lyso_21 C_Lyso_23 1 0.000000e+00 7.557345e-06 ; 0.374281 -7.557345e-06 0.000000e+00 3.091291e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 192 + CB_Lyso_21 O_Lyso_23 1 0.000000e+00 5.321361e-06 ; 0.363498 -5.321361e-06 0.000000e+00 5.084139e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 193 + CB_Lyso_21 N_Lyso_24 1 0.000000e+00 2.831838e-06 ; 0.344883 -2.831838e-06 0.000000e+00 7.613972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 176 194 + CB_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.200202e-05 ; 0.431790 -4.200202e-05 2.381825e-04 3.303079e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 195 + CB_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.002070e-05 ; 0.419873 -3.002070e-05 8.628425e-04 3.356653e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 196 + CB_Lyso_21 CG_Lyso_24 1 0.000000e+00 6.569039e-06 ; 0.369935 -6.569039e-06 4.552925e-04 1.092660e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 197 + CB_Lyso_21 CD1_Lyso_24 1 0.000000e+00 8.643002e-06 ; 0.378491 -8.643002e-06 0.000000e+00 1.462674e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 198 + CB_Lyso_21 CD2_Lyso_24 1 0.000000e+00 8.643002e-06 ; 0.378491 -8.643002e-06 0.000000e+00 1.462674e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 199 CB_Lyso_21 CE1_Lyso_24 1 0.000000e+00 8.771244e-06 ; 0.378956 -8.771244e-06 1.495250e-03 1.089047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 200 CB_Lyso_21 CE2_Lyso_24 1 0.000000e+00 8.771244e-06 ; 0.378956 -8.771244e-06 1.495250e-03 1.089047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 201 CB_Lyso_21 CZ_Lyso_24 1 0.000000e+00 6.960942e-06 ; 0.371725 -6.960942e-06 1.499642e-03 7.593322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 202 CB_Lyso_21 OH_Lyso_24 1 0.000000e+00 6.845882e-06 ; 0.371210 -6.845882e-06 1.499462e-03 5.319597e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 203 - CB_Lyso_21 CG_Lyso_105 1 0.000000e+00 3.570901e-05 ; 0.425989 -3.570901e-05 4.998000e-04 1.041365e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 818 - CB_Lyso_21 CD_Lyso_105 1 0.000000e+00 1.620680e-05 ; 0.398849 -1.620680e-05 2.228350e-04 3.662500e-06 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 176 819 + CB_Lyso_21 C_Lyso_24 1 0.000000e+00 1.573287e-05 ; 0.397863 -1.573287e-05 0.000000e+00 5.524337e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 204 + CB_Lyso_21 O_Lyso_24 1 0.000000e+00 3.569759e-06 ; 0.351604 -3.569759e-06 0.000000e+00 8.791070e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 205 + CB_Lyso_21 CA_Lyso_25 1 0.000000e+00 3.138950e-05 ; 0.421436 -3.138950e-05 0.000000e+00 1.045811e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 207 + CB_Lyso_21 CB_Lyso_25 1 0.000000e+00 2.056709e-05 ; 0.406847 -2.056709e-05 0.000000e+00 1.220354e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 208 + CB_Lyso_21 CG_Lyso_25 1 0.000000e+00 1.557168e-05 ; 0.397522 -1.557168e-05 0.000000e+00 5.095517e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 209 + CB_Lyso_21 CD1_Lyso_25 1 0.000000e+00 7.455628e-06 ; 0.373858 -7.455628e-06 0.000000e+00 8.798690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 210 + CB_Lyso_21 CD2_Lyso_25 1 0.000000e+00 7.455628e-06 ; 0.373858 -7.455628e-06 0.000000e+00 8.798690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 211 + CB_Lyso_21 CE1_Lyso_25 1 0.000000e+00 9.612020e-06 ; 0.381857 -9.612020e-06 0.000000e+00 1.256370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 212 + CB_Lyso_21 CE2_Lyso_25 1 0.000000e+00 9.612020e-06 ; 0.381857 -9.612020e-06 0.000000e+00 1.256370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 213 + CB_Lyso_21 CZ_Lyso_25 1 0.000000e+00 7.022399e-06 ; 0.371998 -7.022399e-06 0.000000e+00 1.225047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 176 214 + CB_Lyso_21 OH_Lyso_25 1 0.000000e+00 1.003763e-05 ; 0.383239 -1.003763e-05 0.000000e+00 1.284653e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 215 + CB_Lyso_21 O_Lyso_25 1 0.000000e+00 4.196373e-06 ; 0.356374 -4.196373e-06 0.000000e+00 1.541567e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 176 217 + CB_Lyso_21 CA_Lyso_26 1 0.000000e+00 7.524379e-05 ; 0.453286 -7.524379e-05 0.000000e+00 3.789107e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 219 + CB_Lyso_21 CB_Lyso_26 1 0.000000e+00 3.389714e-05 ; 0.424144 -3.389714e-05 0.000000e+00 7.482890e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 220 + CB_Lyso_21 OG1_Lyso_26 1 0.000000e+00 6.262285e-06 ; 0.368463 -6.262285e-06 0.000000e+00 2.627062e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 176 221 + CB_Lyso_21 CG2_Lyso_26 1 0.000000e+00 1.649900e-05 ; 0.399443 -1.649900e-05 0.000000e+00 7.453225e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 222 + CB_Lyso_21 CB_Lyso_27 1 0.000000e+00 6.934442e-05 ; 0.450213 -6.934442e-05 0.000000e+00 2.103012e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 176 227 + CB_Lyso_21 CG1_Lyso_27 1 0.000000e+00 3.441707e-05 ; 0.424683 -3.441707e-05 0.000000e+00 2.461208e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 176 228 + CB_Lyso_21 CG2_Lyso_27 1 0.000000e+00 2.462144e-05 ; 0.412993 -2.462144e-05 0.000000e+00 1.838172e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 229 + CB_Lyso_21 CD_Lyso_27 1 0.000000e+00 2.729150e-05 ; 0.416552 -2.729150e-05 0.000000e+00 3.836945e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 176 230 CB_Lyso_21 NE2_Lyso_105 1 1.196725e-02 1.225950e-04 ; 0.466029 2.920492e-01 4.280947e-03 4.494825e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 176 821 - CB_Lyso_21 O_Lyso_105 1 0.000000e+00 4.661855e-06 ; 0.359512 -4.661855e-06 4.999675e-04 1.447775e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 176 823 - CB_Lyso_21 CA_Lyso_106 1 0.000000e+00 9.909212e-05 ; 0.463806 -9.909212e-05 3.583750e-05 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 825 CB_Lyso_21 CA_Lyso_141 1 5.755827e-02 1.228921e-03 ; 0.526707 6.739560e-01 2.400791e-02 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1107 CB_Lyso_21 CB_Lyso_141 1 2.248326e-02 1.861333e-04 ; 0.449774 6.789447e-01 2.455477e-02 3.014050e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1108 CB_Lyso_21 CG_Lyso_141 1 1.019753e-02 3.595327e-05 ; 0.390128 7.230885e-01 2.997021e-02 4.943475e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1109 @@ -19562,10 +20831,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_21 NE2_Lyso_141 1 6.467022e-03 1.411406e-05 ; 0.360156 7.407929e-01 3.246409e-02 7.945275e-04 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 176 1112 CB_Lyso_21 C_Lyso_141 1 2.806404e-02 3.242165e-04 ; 0.475460 6.073029e-01 1.776912e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 176 1113 CB_Lyso_21 O_Lyso_141 1 1.351154e-02 6.933583e-05 ; 0.415313 6.582522e-01 2.236472e-02 7.450000e-06 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 176 1114 - CB_Lyso_21 N_Lyso_142 1 0.000000e+00 1.408623e-05 ; 0.394215 -1.408623e-05 3.395000e-06 0.000000e+00 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1115 CB_Lyso_21 CA_Lyso_142 1 6.787778e-02 1.699257e-03 ; 0.540865 6.778542e-01 2.443417e-02 2.331075e-04 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1116 CB_Lyso_21 CB_Lyso_142 1 5.804757e-02 1.019853e-03 ; 0.509869 8.259820e-01 5.293805e-02 1.271288e-03 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 176 1117 CB_Lyso_21 CG2_Lyso_142 1 7.666871e-03 1.927211e-05 ; 0.368739 7.625127e-01 7.803933e-02 2.495947e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 176 1119 + CB_Lyso_21 CD_Lyso_145 1 0.000000e+00 3.181365e-06 ; 0.348245 -3.181365e-06 0.000000e+00 1.745752e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 176 1141 + CB_Lyso_21 NH1_Lyso_145 1 0.000000e+00 1.496224e-06 ; 0.327027 -1.496224e-06 0.000000e+00 2.079397e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1144 + CB_Lyso_21 NH2_Lyso_145 1 0.000000e+00 1.496224e-06 ; 0.327027 -1.496224e-06 0.000000e+00 2.079397e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 176 1145 OG1_Lyso_21 O_Lyso_21 1 0.000000e+00 7.214773e-06 ; 0.372837 -7.214773e-06 5.750433e-01 7.523270e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 180 OG1_Lyso_21 N_Lyso_22 1 0.000000e+00 1.101135e-06 ; 0.318777 -1.101135e-06 7.487505e-01 6.599675e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 181 OG1_Lyso_21 CA_Lyso_22 1 0.000000e+00 7.842204e-06 ; 0.375437 -7.842204e-06 5.901930e-01 4.855169e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 182 @@ -19574,29 +20845,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_21 CD_Lyso_22 1 4.545479e-04 4.711085e-07 ; 0.318119 1.096424e-01 4.182746e-02 5.072047e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 185 OG1_Lyso_21 OE1_Lyso_22 1 9.269548e-05 1.945153e-08 ; 0.243771 1.104342e-01 1.717456e-02 2.051117e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 177 186 OG1_Lyso_21 OE2_Lyso_22 1 9.269548e-05 1.945153e-08 ; 0.243771 1.104342e-01 1.717456e-02 2.051117e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 177 187 - OG1_Lyso_21 CA_Lyso_24 1 0.000000e+00 1.009559e-05 ; 0.383423 -1.009559e-05 3.162500e-06 8.294483e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 195 - OG1_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.038648e-06 ; 0.361848 -5.038648e-06 9.993325e-04 1.104513e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 196 - OG1_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.463206e-06 ; 0.326419 -1.463206e-06 5.407600e-04 3.406527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 197 + OG1_Lyso_21 C_Lyso_22 1 0.000000e+00 8.686471e-07 ; 0.312539 -8.686471e-07 0.000000e+00 8.166363e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 188 + OG1_Lyso_21 O_Lyso_22 1 0.000000e+00 4.612344e-07 ; 0.296479 -4.612344e-07 0.000000e+00 5.535931e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 189 + OG1_Lyso_21 N_Lyso_23 1 0.000000e+00 9.044793e-07 ; 0.313593 -9.044793e-07 0.000000e+00 3.730597e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 190 + OG1_Lyso_21 CA_Lyso_23 1 0.000000e+00 2.221337e-06 ; 0.337975 -2.221337e-06 0.000000e+00 3.225372e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 191 + OG1_Lyso_21 C_Lyso_23 1 0.000000e+00 5.234848e-07 ; 0.299623 -5.234848e-07 0.000000e+00 7.689367e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 192 + OG1_Lyso_21 O_Lyso_23 1 0.000000e+00 1.263315e-06 ; 0.322448 -1.263315e-06 0.000000e+00 1.766820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 193 + OG1_Lyso_21 N_Lyso_24 1 0.000000e+00 7.022426e-07 ; 0.307049 -7.022426e-07 0.000000e+00 2.127485e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 177 194 + OG1_Lyso_21 CA_Lyso_24 1 0.000000e+00 4.728800e-06 ; 0.359939 -4.728800e-06 3.162500e-06 8.294483e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 195 + OG1_Lyso_21 CB_Lyso_24 1 0.000000e+00 4.882965e-06 ; 0.360903 -4.882965e-06 9.993325e-04 1.104513e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 196 + OG1_Lyso_21 CG_Lyso_24 1 0.000000e+00 1.292145e-06 ; 0.323055 -1.292145e-06 5.407600e-04 3.406527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 197 OG1_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.293940e-06 ; 0.323092 -1.293940e-06 1.998570e-03 4.773832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 198 OG1_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.293940e-06 ; 0.323092 -1.293940e-06 1.998570e-03 4.773832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 199 OG1_Lyso_21 CE1_Lyso_24 1 0.000000e+00 1.228109e-06 ; 0.321689 -1.228109e-06 2.701100e-03 4.424775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 200 OG1_Lyso_21 CE2_Lyso_24 1 0.000000e+00 1.228109e-06 ; 0.321689 -1.228109e-06 2.701100e-03 4.424775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 201 OG1_Lyso_21 CZ_Lyso_24 1 0.000000e+00 1.226844e-06 ; 0.321662 -1.226844e-06 1.587885e-03 2.582392e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 202 OG1_Lyso_21 OH_Lyso_24 1 0.000000e+00 5.283497e-07 ; 0.299854 -5.283497e-07 1.499767e-03 2.118855e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 177 203 - OG1_Lyso_21 CD1_Lyso_32 1 0.000000e+00 3.242915e-06 ; 0.348801 -3.242915e-06 3.660000e-05 7.510250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 263 - OG1_Lyso_21 CD2_Lyso_32 1 0.000000e+00 3.242915e-06 ; 0.348801 -3.242915e-06 3.660000e-05 7.510250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 264 - OG1_Lyso_21 CG_Lyso_105 1 0.000000e+00 4.202903e-06 ; 0.356420 -4.202903e-06 3.623750e-05 9.281725e-04 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 818 + OG1_Lyso_21 C_Lyso_24 1 0.000000e+00 1.184555e-06 ; 0.320723 -1.184555e-06 0.000000e+00 1.839122e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 204 + OG1_Lyso_21 O_Lyso_24 1 0.000000e+00 4.134933e-07 ; 0.293791 -4.134933e-07 0.000000e+00 3.550152e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 177 205 + OG1_Lyso_21 CA_Lyso_25 1 0.000000e+00 6.318765e-06 ; 0.368739 -6.318765e-06 0.000000e+00 2.801880e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 207 + OG1_Lyso_21 CB_Lyso_25 1 0.000000e+00 3.234987e-06 ; 0.348730 -3.234987e-06 0.000000e+00 4.163867e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 177 208 + OG1_Lyso_21 CG_Lyso_25 1 0.000000e+00 1.161776e-06 ; 0.320204 -1.161776e-06 0.000000e+00 1.614107e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 209 + OG1_Lyso_21 CD1_Lyso_25 1 0.000000e+00 1.258098e-06 ; 0.322337 -1.258098e-06 0.000000e+00 2.802830e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 210 + OG1_Lyso_21 CD2_Lyso_25 1 0.000000e+00 1.258098e-06 ; 0.322337 -1.258098e-06 0.000000e+00 2.802830e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 211 + OG1_Lyso_21 CE1_Lyso_25 1 0.000000e+00 1.317358e-06 ; 0.323575 -1.317358e-06 0.000000e+00 3.935912e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 212 + OG1_Lyso_21 CE2_Lyso_25 1 0.000000e+00 1.317358e-06 ; 0.323575 -1.317358e-06 0.000000e+00 3.935912e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 213 + OG1_Lyso_21 CZ_Lyso_25 1 0.000000e+00 1.316286e-06 ; 0.323553 -1.316286e-06 0.000000e+00 3.911795e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 177 214 + OG1_Lyso_21 OH_Lyso_25 1 0.000000e+00 5.937410e-07 ; 0.302784 -5.937410e-07 0.000000e+00 4.774678e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 177 215 + OG1_Lyso_21 CB_Lyso_26 1 0.000000e+00 6.229589e-06 ; 0.368303 -6.229589e-06 0.000000e+00 2.530892e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 177 220 + OG1_Lyso_21 CG2_Lyso_26 1 0.000000e+00 2.330141e-06 ; 0.339324 -2.330141e-06 0.000000e+00 3.199217e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 177 222 OG1_Lyso_21 NE2_Lyso_105 1 3.465627e-03 1.223948e-05 ; 0.390239 2.453243e-01 3.466772e-03 2.504225e-04 0.001571 0.001145 1.141430e-06 0.463613 True md_ensemble 177 821 - OG1_Lyso_21 O_Lyso_105 1 0.000000e+00 5.638226e-07 ; 0.301482 -5.638226e-07 2.734750e-05 2.495575e-04 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 823 - OG1_Lyso_21 CA_Lyso_141 1 0.000000e+00 5.917350e-06 ; 0.366728 -5.917350e-06 9.242450e-04 0.000000e+00 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1107 OG1_Lyso_21 CB_Lyso_141 1 1.871902e-03 7.313558e-06 ; 0.396863 1.197781e-01 1.966815e-03 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 1108 OG1_Lyso_21 CG_Lyso_141 1 3.357692e-03 5.616401e-06 ; 0.344537 5.018382e-01 1.103770e-02 0.000000e+00 0.001571 0.001145 2.783506e-06 0.499364 True md_ensemble 177 1109 OG1_Lyso_21 CD_Lyso_141 1 1.876829e-03 2.041329e-06 ; 0.320687 4.313964e-01 8.030852e-03 0.000000e+00 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 177 1110 OG1_Lyso_21 OE1_Lyso_141 1 2.180056e-04 3.636944e-08 ; 0.234627 3.266922e-01 5.005707e-03 0.000000e+00 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 1111 OG1_Lyso_21 NE2_Lyso_141 1 9.651363e-04 4.631985e-07 ; 0.279810 5.027478e-01 1.108312e-02 1.250500e-04 0.001571 0.001145 1.141430e-06 0.463613 True md_ensemble 177 1112 - OG1_Lyso_21 C_Lyso_141 1 0.000000e+00 1.282196e-06 ; 0.322847 -1.282196e-06 4.985850e-04 0.000000e+00 0.001571 0.001145 1.141961e-06 0.463631 True md_ensemble 177 1113 - OG1_Lyso_21 O_Lyso_141 1 0.000000e+00 3.947356e-07 ; 0.292657 -3.947356e-07 6.387900e-04 0.000000e+00 0.001571 0.001145 3.634061e-07 0.421438 True md_ensemble 177 1114 - OG1_Lyso_21 CA_Lyso_142 1 0.000000e+00 6.329234e-06 ; 0.368790 -6.329234e-06 5.683125e-04 0.000000e+00 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1116 OG1_Lyso_21 CB_Lyso_142 1 1.700739e-02 1.219055e-04 ; 0.439101 5.931879e-01 1.667210e-02 3.359750e-05 0.001571 0.001145 5.735738e-06 0.530376 True md_ensemble 177 1117 OG1_Lyso_21 CG2_Lyso_142 1 2.840192e-03 2.308906e-06 ; 0.305499 8.734324e-01 5.908439e-02 7.496400e-04 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 177 1119 CG2_Lyso_21 O_Lyso_21 1 0.000000e+00 2.680214e-06 ; 0.343306 -2.680214e-06 9.949731e-01 9.133763e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 180 @@ -19607,17 +20890,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_21 CD_Lyso_22 1 0.000000e+00 4.380393e-06 ; 0.357651 -4.380393e-06 2.569439e-02 1.010310e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 185 CG2_Lyso_21 OE1_Lyso_22 1 6.706681e-04 1.438412e-06 ; 0.359111 7.817574e-02 1.371615e-02 3.047332e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 178 186 CG2_Lyso_21 OE2_Lyso_22 1 6.706681e-04 1.438412e-06 ; 0.359111 7.817574e-02 1.371615e-02 3.047332e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 178 187 - CG2_Lyso_21 CD1_Lyso_24 1 0.000000e+00 1.023690e-05 ; 0.383867 -1.023690e-05 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 198 - CG2_Lyso_21 CD2_Lyso_24 1 0.000000e+00 1.023690e-05 ; 0.383867 -1.023690e-05 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 199 - CG2_Lyso_21 CE1_Lyso_24 1 0.000000e+00 9.056383e-06 ; 0.379967 -9.056383e-06 1.229425e-04 8.490935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 200 - CG2_Lyso_21 CE2_Lyso_24 1 0.000000e+00 9.056383e-06 ; 0.379967 -9.056383e-06 1.229425e-04 8.490935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 201 - CG2_Lyso_21 CZ_Lyso_24 1 0.000000e+00 7.932874e-06 ; 0.375796 -7.932874e-06 4.355000e-06 6.129997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 202 - CG2_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.819335e-06 ; 0.344756 -2.819335e-06 3.974775e-04 4.120755e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 203 - CG2_Lyso_21 CA_Lyso_105 1 0.000000e+00 2.664613e-05 ; 0.415722 -2.664613e-05 4.995600e-04 2.495800e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 816 - CG2_Lyso_21 CG_Lyso_105 1 0.000000e+00 1.290485e-05 ; 0.391348 -1.290485e-05 5.073425e-04 4.508375e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 818 - CG2_Lyso_21 C_Lyso_105 1 0.000000e+00 5.305392e-06 ; 0.363407 -5.305392e-06 4.993725e-04 1.504100e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 178 822 - CG2_Lyso_21 O_Lyso_105 1 0.000000e+00 1.688011e-06 ; 0.330330 -1.688011e-06 5.001000e-04 1.474175e-04 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 178 823 - CG2_Lyso_21 CA_Lyso_106 1 0.000000e+00 3.446900e-05 ; 0.424736 -3.446900e-05 5.362250e-05 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 825 + CG2_Lyso_21 C_Lyso_22 1 0.000000e+00 4.666667e-06 ; 0.359543 -4.666667e-06 0.000000e+00 2.261330e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 188 + CG2_Lyso_21 O_Lyso_22 1 0.000000e+00 2.594645e-06 ; 0.342379 -2.594645e-06 0.000000e+00 1.239667e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 189 + CG2_Lyso_21 N_Lyso_23 1 0.000000e+00 4.020342e-06 ; 0.355104 -4.020342e-06 0.000000e+00 8.335277e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 178 190 + CG2_Lyso_21 CA_Lyso_23 1 0.000000e+00 1.233583e-05 ; 0.389880 -1.233583e-05 0.000000e+00 8.046611e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 191 + CG2_Lyso_21 C_Lyso_23 1 0.000000e+00 3.035217e-06 ; 0.346883 -3.035217e-06 0.000000e+00 2.337124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 192 + CG2_Lyso_21 O_Lyso_23 1 0.000000e+00 6.270695e-06 ; 0.368505 -6.270695e-06 0.000000e+00 3.136276e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 193 + CG2_Lyso_21 N_Lyso_24 1 0.000000e+00 3.247173e-06 ; 0.348839 -3.247173e-06 0.000000e+00 4.797042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 178 194 + CG2_Lyso_21 CA_Lyso_24 1 0.000000e+00 1.681514e-05 ; 0.400075 -1.681514e-05 0.000000e+00 2.053343e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 195 + CG2_Lyso_21 CB_Lyso_24 1 0.000000e+00 1.582577e-05 ; 0.398059 -1.582577e-05 0.000000e+00 1.994223e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 196 + CG2_Lyso_21 CG_Lyso_24 1 0.000000e+00 2.489487e-06 ; 0.341200 -2.489487e-06 0.000000e+00 7.973560e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 197 + CG2_Lyso_21 CD1_Lyso_24 1 0.000000e+00 6.185394e-06 ; 0.368084 -6.185394e-06 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 198 + CG2_Lyso_21 CD2_Lyso_24 1 0.000000e+00 6.185394e-06 ; 0.368084 -6.185394e-06 5.282500e-06 9.847047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 199 + CG2_Lyso_21 CE1_Lyso_24 1 0.000000e+00 5.915181e-06 ; 0.366717 -5.915181e-06 0.000000e+00 8.357762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 200 + CG2_Lyso_21 CE2_Lyso_24 1 0.000000e+00 5.915181e-06 ; 0.366717 -5.915181e-06 0.000000e+00 8.357762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 201 + CG2_Lyso_21 CZ_Lyso_24 1 0.000000e+00 3.741898e-06 ; 0.352986 -3.741898e-06 4.355000e-06 6.129997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 202 + CG2_Lyso_21 OH_Lyso_24 1 0.000000e+00 2.410498e-06 ; 0.340285 -2.410498e-06 3.974775e-04 4.120755e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 203 + CG2_Lyso_21 C_Lyso_24 1 0.000000e+00 5.546343e-06 ; 0.364754 -5.546343e-06 0.000000e+00 4.484927e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 204 + CG2_Lyso_21 O_Lyso_24 1 0.000000e+00 3.140413e-06 ; 0.347869 -3.140413e-06 0.000000e+00 6.279310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 205 + CG2_Lyso_21 CA_Lyso_25 1 0.000000e+00 1.440268e-05 ; 0.394945 -1.440268e-05 0.000000e+00 8.374235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 207 + CG2_Lyso_21 CB_Lyso_25 1 0.000000e+00 1.365944e-05 ; 0.393205 -1.365944e-05 0.000000e+00 9.805352e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 208 + CG2_Lyso_21 CG_Lyso_25 1 0.000000e+00 5.578107e-06 ; 0.364928 -5.578107e-06 0.000000e+00 4.686537e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 209 + CG2_Lyso_21 CD1_Lyso_25 1 0.000000e+00 3.917923e-06 ; 0.354341 -3.917923e-06 0.000000e+00 7.829095e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 210 + CG2_Lyso_21 CD2_Lyso_25 1 0.000000e+00 3.917923e-06 ; 0.354341 -3.917923e-06 0.000000e+00 7.829095e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 211 + CG2_Lyso_21 CE1_Lyso_25 1 0.000000e+00 4.077676e-06 ; 0.355523 -4.077676e-06 0.000000e+00 1.063089e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 212 + CG2_Lyso_21 CE2_Lyso_25 1 0.000000e+00 4.077676e-06 ; 0.355523 -4.077676e-06 0.000000e+00 1.063089e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 213 + CG2_Lyso_21 CZ_Lyso_25 1 0.000000e+00 2.846656e-06 ; 0.345033 -2.846656e-06 0.000000e+00 9.667335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 178 214 + CG2_Lyso_21 OH_Lyso_25 1 0.000000e+00 3.682013e-06 ; 0.352512 -3.682013e-06 0.000000e+00 1.034828e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 215 + CG2_Lyso_21 O_Lyso_25 1 0.000000e+00 1.529205e-06 ; 0.327621 -1.529205e-06 0.000000e+00 1.607917e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 178 217 + CG2_Lyso_21 CA_Lyso_26 1 0.000000e+00 2.722694e-05 ; 0.416470 -2.722694e-05 0.000000e+00 3.769270e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 219 + CG2_Lyso_21 CB_Lyso_26 1 0.000000e+00 2.328011e-05 ; 0.411070 -2.328011e-05 0.000000e+00 6.207537e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 220 + CG2_Lyso_21 OG1_Lyso_26 1 0.000000e+00 2.267717e-06 ; 0.338557 -2.267717e-06 0.000000e+00 2.628110e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 178 221 + CG2_Lyso_21 CG2_Lyso_26 1 0.000000e+00 9.105532e-06 ; 0.380139 -9.105532e-06 0.000000e+00 6.016200e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 222 + CG2_Lyso_21 CB_Lyso_27 1 0.000000e+00 2.474216e-05 ; 0.413161 -2.474216e-05 0.000000e+00 1.900357e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 178 227 + CG2_Lyso_21 CG1_Lyso_27 1 0.000000e+00 1.225389e-05 ; 0.389663 -1.225389e-05 0.000000e+00 2.186200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 178 228 + CG2_Lyso_21 CG2_Lyso_27 1 0.000000e+00 9.041352e-06 ; 0.379915 -9.041352e-06 0.000000e+00 2.022977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 229 + CG2_Lyso_21 CD_Lyso_27 1 0.000000e+00 9.737477e-06 ; 0.382270 -9.737477e-06 0.000000e+00 3.436400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 178 230 CG2_Lyso_21 CA_Lyso_141 1 1.932203e-02 1.431286e-04 ; 0.441515 6.521075e-01 2.175281e-02 2.501250e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1107 CG2_Lyso_21 CB_Lyso_141 1 8.385127e-03 2.813006e-05 ; 0.386910 6.248685e-01 1.923567e-02 4.627700e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1108 CG2_Lyso_21 CG_Lyso_141 1 6.329924e-03 1.388429e-05 ; 0.360458 7.214616e-01 2.975088e-02 2.138575e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1109 @@ -19629,8 +20937,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_21 N_Lyso_142 1 1.920925e-03 1.147956e-05 ; 0.425993 8.035919e-02 1.646167e-03 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 178 1115 CG2_Lyso_21 CA_Lyso_142 1 4.026668e-02 5.688131e-04 ; 0.491667 7.126267e-01 2.858755e-02 2.604925e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1116 CG2_Lyso_21 CB_Lyso_142 1 3.738076e-02 4.169266e-04 ; 0.472681 8.378702e-01 5.032052e-02 1.121567e-03 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 178 1117 - CG2_Lyso_21 OG1_Lyso_142 1 0.000000e+00 3.956655e-06 ; 0.354632 -3.956655e-06 2.495000e-06 0.000000e+00 0.001571 0.001145 2.076926e-06 0.487326 True md_ensemble 178 1118 CG2_Lyso_21 CG2_Lyso_142 1 4.967895e-03 8.302435e-06 ; 0.344486 7.431548e-01 6.992259e-02 2.440590e-03 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 178 1119 + CG2_Lyso_21 CD_Lyso_145 1 0.000000e+00 1.154594e-05 ; 0.387736 -1.154594e-05 0.000000e+00 1.163010e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 178 1141 C_Lyso_21 CG_Lyso_22 1 0.000000e+00 9.134365e-06 ; 0.380239 -9.134365e-06 9.999857e-01 9.995605e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 184 C_Lyso_21 CD_Lyso_22 1 0.000000e+00 1.062161e-06 ; 0.317821 -1.062161e-06 3.471333e-01 1.439143e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 185 C_Lyso_21 OE1_Lyso_22 1 5.803017e-04 8.801014e-07 ; 0.338958 9.565663e-02 1.119192e-01 1.776253e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 179 186 @@ -19638,14 +20946,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_21 O_Lyso_22 1 0.000000e+00 8.870321e-06 ; 0.379311 -8.870321e-06 8.273137e-01 8.863709e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 189 C_Lyso_21 N_Lyso_23 1 0.000000e+00 1.206474e-06 ; 0.321213 -1.206474e-06 1.000000e+00 9.364805e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 190 C_Lyso_21 CA_Lyso_23 1 0.000000e+00 4.599131e-06 ; 0.359106 -4.599131e-06 9.873062e-01 5.161461e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 191 - C_Lyso_21 C_Lyso_23 1 0.000000e+00 2.747627e-06 ; 0.344017 -2.747627e-06 3.716250e-05 2.537645e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 192 - C_Lyso_21 N_Lyso_24 1 0.000000e+00 1.015837e-06 ; 0.316642 -1.015837e-06 2.783450e-04 1.011986e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 194 - C_Lyso_21 CZ_Lyso_24 1 0.000000e+00 4.059504e-06 ; 0.355391 -4.059504e-06 3.640750e-05 1.328830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 202 + C_Lyso_21 C_Lyso_23 1 0.000000e+00 1.294845e-06 ; 0.323111 -1.294845e-06 3.716250e-05 2.537645e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 192 + C_Lyso_21 O_Lyso_23 1 0.000000e+00 5.531245e-07 ; 0.301001 -5.531245e-07 0.000000e+00 4.665921e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 193 + C_Lyso_21 N_Lyso_24 1 0.000000e+00 6.368339e-07 ; 0.304557 -6.368339e-07 2.783450e-04 1.011986e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 179 194 + C_Lyso_21 CA_Lyso_24 1 0.000000e+00 5.960428e-06 ; 0.366950 -5.960428e-06 0.000000e+00 1.519587e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 179 195 + C_Lyso_21 CB_Lyso_24 1 0.000000e+00 3.415116e-06 ; 0.350308 -3.415116e-06 0.000000e+00 1.607211e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 179 196 + C_Lyso_21 CD1_Lyso_24 1 0.000000e+00 2.964482e-06 ; 0.346202 -2.964482e-06 0.000000e+00 3.620190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 198 + C_Lyso_21 CD2_Lyso_24 1 0.000000e+00 2.964482e-06 ; 0.346202 -2.964482e-06 0.000000e+00 3.620190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 199 + C_Lyso_21 CE1_Lyso_24 1 0.000000e+00 2.931423e-06 ; 0.345878 -2.931423e-06 0.000000e+00 3.331067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 200 + C_Lyso_21 CE2_Lyso_24 1 0.000000e+00 2.931423e-06 ; 0.345878 -2.931423e-06 0.000000e+00 3.331067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 179 201 + C_Lyso_21 O_Lyso_24 1 0.000000e+00 8.761649e-07 ; 0.312763 -8.761649e-07 0.000000e+00 2.126945e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 179 205 + C_Lyso_21 OH_Lyso_25 1 0.000000e+00 1.168536e-06 ; 0.320359 -1.168536e-06 0.000000e+00 1.677847e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 179 215 C_Lyso_21 CG_Lyso_141 1 1.164283e-02 7.238136e-05 ; 0.428806 4.681992e-01 9.482477e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 179 1109 C_Lyso_21 CD_Lyso_141 1 6.428473e-03 2.037512e-05 ; 0.383265 5.070554e-01 1.130077e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 179 1110 C_Lyso_21 OE1_Lyso_141 1 1.450681e-03 1.969054e-06 ; 0.332747 2.671937e-01 3.826530e-03 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 179 1111 C_Lyso_21 NE2_Lyso_141 1 3.380212e-03 4.464401e-06 ; 0.331235 6.398300e-01 2.057987e-02 4.820250e-05 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 179 1112 - C_Lyso_21 CG2_Lyso_142 1 0.000000e+00 5.140320e-06 ; 0.362451 -5.140320e-06 6.326300e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 179 1119 O_Lyso_21 O_Lyso_21 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 180 O_Lyso_21 CB_Lyso_22 1 0.000000e+00 3.078089e-05 ; 0.420749 -3.078089e-05 9.999964e-01 9.999657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 183 O_Lyso_21 CG_Lyso_22 1 0.000000e+00 8.606325e-06 ; 0.378357 -8.606325e-06 5.718305e-01 6.436925e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 184 @@ -19656,8 +20971,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_21 O_Lyso_22 1 0.000000e+00 8.648173e-06 ; 0.378510 -8.648173e-06 9.918638e-01 8.611752e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 189 O_Lyso_21 N_Lyso_23 1 0.000000e+00 1.586389e-06 ; 0.328625 -1.586389e-06 8.993854e-01 5.879672e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 180 190 O_Lyso_21 CA_Lyso_23 1 0.000000e+00 3.426399e-06 ; 0.350405 -3.426399e-06 4.272682e-01 2.935564e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 191 - O_Lyso_21 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 193 - O_Lyso_21 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 205 + O_Lyso_21 C_Lyso_23 1 0.000000e+00 4.696280e-07 ; 0.296925 -4.696280e-07 0.000000e+00 3.046719e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 192 + O_Lyso_21 O_Lyso_23 1 0.000000e+00 9.386330e-06 ; 0.381102 -9.386330e-06 0.000000e+00 1.335783e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 193 + O_Lyso_21 N_Lyso_24 1 0.000000e+00 6.511324e-07 ; 0.305121 -6.511324e-07 0.000000e+00 1.619744e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 180 194 + O_Lyso_21 CA_Lyso_24 1 0.000000e+00 3.232259e-06 ; 0.348706 -3.232259e-06 0.000000e+00 2.142214e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 180 195 + O_Lyso_21 CB_Lyso_24 1 0.000000e+00 5.602010e-06 ; 0.365058 -5.602010e-06 0.000000e+00 2.036264e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 196 + O_Lyso_21 CG_Lyso_24 1 0.000000e+00 9.557661e-07 ; 0.315038 -9.557661e-07 0.000000e+00 3.992687e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 197 + O_Lyso_21 CD1_Lyso_24 1 0.000000e+00 9.936697e-07 ; 0.316060 -9.936697e-07 0.000000e+00 5.388922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 198 + O_Lyso_21 CD2_Lyso_24 1 0.000000e+00 9.936697e-07 ; 0.316060 -9.936697e-07 0.000000e+00 5.388922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 199 + O_Lyso_21 CE1_Lyso_24 1 0.000000e+00 9.853837e-07 ; 0.315840 -9.853837e-07 0.000000e+00 5.046975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 200 + O_Lyso_21 CE2_Lyso_24 1 0.000000e+00 9.853837e-07 ; 0.315840 -9.853837e-07 0.000000e+00 5.046975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 201 + O_Lyso_21 CZ_Lyso_24 1 0.000000e+00 9.207341e-07 ; 0.314059 -9.207341e-07 0.000000e+00 3.026187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 202 + O_Lyso_21 OH_Lyso_24 1 0.000000e+00 3.743098e-07 ; 0.291364 -3.743098e-07 0.000000e+00 1.753405e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 180 203 + O_Lyso_21 C_Lyso_24 1 0.000000e+00 9.100636e-07 ; 0.313754 -9.100636e-07 0.000000e+00 2.781197e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 204 + O_Lyso_21 O_Lyso_24 1 0.000000e+00 6.940896e-06 ; 0.371636 -6.940896e-06 0.000000e+00 1.854742e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 180 205 + O_Lyso_21 CB_Lyso_25 1 0.000000e+00 2.070180e-06 ; 0.335996 -2.070180e-06 0.000000e+00 1.719842e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 180 208 + O_Lyso_21 CE1_Lyso_25 1 0.000000e+00 8.825855e-07 ; 0.312953 -8.825855e-07 0.000000e+00 2.237780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 212 + O_Lyso_21 CE2_Lyso_25 1 0.000000e+00 8.825855e-07 ; 0.312953 -8.825855e-07 0.000000e+00 2.237780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 213 + O_Lyso_21 CZ_Lyso_25 1 0.000000e+00 8.870987e-07 ; 0.313086 -8.870987e-07 0.000000e+00 2.319127e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 180 214 + O_Lyso_21 OH_Lyso_25 1 0.000000e+00 4.033904e-07 ; 0.293186 -4.033904e-07 0.000000e+00 2.959752e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 180 215 O_Lyso_21 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 217 O_Lyso_21 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 224 O_Lyso_21 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 232 @@ -19815,7 +21147,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_21 CD_Lyso_141 1 3.508279e-03 6.276407e-06 ; 0.348420 4.902496e-01 1.047506e-02 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 180 1110 O_Lyso_21 OE1_Lyso_141 1 3.398484e-03 6.018491e-06 ; 0.347830 4.797587e-01 9.990487e-03 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 180 1111 O_Lyso_21 NE2_Lyso_141 1 1.009102e-03 4.215697e-07 ; 0.273415 6.038661e-01 1.749554e-02 0.000000e+00 0.001571 0.001145 8.265583e-07 0.451309 True md_ensemble 180 1112 - O_Lyso_21 O_Lyso_141 1 0.000000e+00 3.287331e-06 ; 0.349197 -3.287331e-06 5.987200e-04 0.000000e+00 0.001571 0.001145 3.000001e-06 0.502491 True md_ensemble 180 1114 + O_Lyso_21 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1114 O_Lyso_21 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1121 O_Lyso_21 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1128 O_Lyso_21 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 180 1133 @@ -19845,21 +21177,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_22 OE1_Lyso_22 1 1.692979e-04 7.363810e-08 ; 0.275259 9.730622e-02 2.258362e-01 3.472228e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 181 186 N_Lyso_22 OE2_Lyso_22 1 1.692979e-04 7.363810e-08 ; 0.275259 9.730622e-02 2.258362e-01 3.472228e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 181 187 N_Lyso_22 CA_Lyso_23 1 0.000000e+00 2.286502e-06 ; 0.338790 -2.286502e-06 1.000000e+00 9.663956e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 181 191 - N_Lyso_22 C_Lyso_23 1 0.000000e+00 8.920608e-07 ; 0.313232 -8.920608e-07 1.063962e-03 3.566584e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 192 + N_Lyso_22 C_Lyso_23 1 0.000000e+00 8.221550e-07 ; 0.311109 -8.221550e-07 1.063962e-03 3.566584e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 192 + N_Lyso_22 O_Lyso_23 1 0.000000e+00 2.832628e-07 ; 0.284675 -2.832628e-07 0.000000e+00 3.503399e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 181 193 N_Lyso_22 N_Lyso_24 1 0.000000e+00 3.920693e-06 ; 0.354362 -3.920693e-06 6.306122e-03 1.290874e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 181 194 - N_Lyso_22 CA_Lyso_24 1 0.000000e+00 6.733340e-06 ; 0.370697 -6.733340e-06 3.758250e-05 8.328125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 181 195 + N_Lyso_22 CA_Lyso_24 1 0.000000e+00 2.511401e-06 ; 0.341449 -2.511401e-06 3.758250e-05 8.328125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 181 195 + N_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.104360e-06 ; 0.318854 -1.104360e-06 0.000000e+00 5.835867e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 181 196 N_Lyso_22 CD1_Lyso_24 1 0.000000e+00 1.530011e-06 ; 0.327636 -1.530011e-06 2.529730e-03 2.781392e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 198 N_Lyso_22 CD2_Lyso_24 1 0.000000e+00 1.530011e-06 ; 0.327636 -1.530011e-06 2.529730e-03 2.781392e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 199 - N_Lyso_22 CZ_Lyso_24 1 0.000000e+00 1.542126e-06 ; 0.327851 -1.542126e-06 1.243417e-03 5.146250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 181 202 - N_Lyso_22 OH_Lyso_24 1 0.000000e+00 8.431138e-07 ; 0.311762 -8.431138e-07 2.429175e-04 2.190375e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 181 203 - N_Lyso_22 CG_Lyso_141 1 0.000000e+00 4.083184e-06 ; 0.355563 -4.083184e-06 5.410100e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 181 1109 N_Lyso_22 CD_Lyso_141 1 3.599415e-03 1.266677e-05 ; 0.390007 2.557042e-01 3.633100e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 181 1110 N_Lyso_22 OE1_Lyso_141 1 1.081091e-03 1.670938e-06 ; 0.340029 1.748654e-01 2.522172e-03 0.000000e+00 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 181 1111 N_Lyso_22 NE2_Lyso_141 1 3.454518e-03 5.831637e-06 ; 0.345065 5.115929e-01 1.153466e-02 0.000000e+00 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 181 1112 CA_Lyso_22 OE1_Lyso_22 1 0.000000e+00 6.371661e-07 ; 0.304570 -6.371661e-07 9.881292e-01 9.788305e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 182 186 CA_Lyso_22 OE2_Lyso_22 1 0.000000e+00 6.371661e-07 ; 0.304570 -6.371661e-07 9.881292e-01 9.788305e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 182 187 CA_Lyso_22 C_Lyso_23 1 0.000000e+00 2.083103e-05 ; 0.407280 -2.083103e-05 9.999833e-01 9.999931e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 192 - CA_Lyso_22 O_Lyso_23 1 0.000000e+00 5.543081e-06 ; 0.364737 -5.543081e-06 7.230825e-04 6.990072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 193 + CA_Lyso_22 O_Lyso_23 1 0.000000e+00 5.105359e-06 ; 0.362245 -5.105359e-06 7.230825e-04 6.990072e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 193 CA_Lyso_22 N_Lyso_24 1 0.000000e+00 1.656300e-05 ; 0.399572 -1.656300e-05 9.993143e-01 3.208856e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 182 194 CA_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.254050e-04 ; 0.472998 -1.254050e-04 9.573808e-01 3.210433e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 195 CA_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.175526e-05 ; 0.439369 -5.175526e-05 4.968602e-01 1.596204e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 182 196 @@ -19870,14 +21201,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_22 CE2_Lyso_24 1 3.372929e-03 1.967754e-05 ; 0.424288 1.445386e-01 4.006730e-01 2.482478e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 201 CA_Lyso_22 CZ_Lyso_24 1 7.591641e-03 7.212164e-05 ; 0.460209 1.997771e-01 4.744707e-01 1.015495e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 202 CA_Lyso_22 OH_Lyso_24 1 5.116059e-03 4.011428e-05 ; 0.445718 1.631218e-01 4.959387e-02 2.148935e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 203 - CA_Lyso_22 NH1_Lyso_137 1 0.000000e+00 7.762721e-06 ; 0.375118 -7.762721e-06 9.683325e-04 2.501225e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 182 1068 - CA_Lyso_22 NH2_Lyso_137 1 0.000000e+00 7.762721e-06 ; 0.375118 -7.762721e-06 9.683325e-04 2.501225e-04 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 182 1069 + CA_Lyso_22 C_Lyso_24 1 0.000000e+00 7.283340e-06 ; 0.373131 -7.283340e-06 0.000000e+00 3.604958e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 204 + CA_Lyso_22 O_Lyso_24 1 0.000000e+00 2.834136e-06 ; 0.344907 -2.834136e-06 0.000000e+00 4.758411e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 205 + CA_Lyso_22 N_Lyso_25 1 0.000000e+00 8.783918e-06 ; 0.379001 -8.783918e-06 0.000000e+00 4.093502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 182 206 + CA_Lyso_22 CA_Lyso_25 1 0.000000e+00 2.682170e-05 ; 0.415949 -2.682170e-05 0.000000e+00 1.208916e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 207 + CA_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.475046e-05 ; 0.395731 -1.475046e-05 0.000000e+00 1.160029e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 182 208 + CA_Lyso_22 CG_Lyso_25 1 0.000000e+00 1.324148e-05 ; 0.392188 -1.324148e-05 0.000000e+00 1.584557e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 209 + CA_Lyso_22 CD1_Lyso_25 1 0.000000e+00 5.051999e-06 ; 0.361928 -5.051999e-06 0.000000e+00 6.393282e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 210 + CA_Lyso_22 CD2_Lyso_25 1 0.000000e+00 5.051999e-06 ; 0.361928 -5.051999e-06 0.000000e+00 6.393282e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 211 + CA_Lyso_22 CE1_Lyso_25 1 0.000000e+00 6.877291e-06 ; 0.371351 -6.877291e-06 0.000000e+00 1.298189e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 212 + CA_Lyso_22 CE2_Lyso_25 1 0.000000e+00 6.877291e-06 ; 0.371351 -6.877291e-06 0.000000e+00 1.298189e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 213 + CA_Lyso_22 CZ_Lyso_25 1 0.000000e+00 5.933307e-06 ; 0.366810 -5.933307e-06 0.000000e+00 1.105843e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 182 214 + CA_Lyso_22 OH_Lyso_25 1 0.000000e+00 3.742353e-06 ; 0.352990 -3.742353e-06 0.000000e+00 9.921907e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 215 + CA_Lyso_22 O_Lyso_25 1 0.000000e+00 4.248851e-06 ; 0.356743 -4.248851e-06 0.000000e+00 1.674412e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 182 217 + CA_Lyso_22 CA_Lyso_26 1 0.000000e+00 6.791009e-05 ; 0.449429 -6.791009e-05 0.000000e+00 1.822525e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 219 + CA_Lyso_22 CB_Lyso_26 1 0.000000e+00 2.402784e-05 ; 0.412154 -2.402784e-05 0.000000e+00 5.557875e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 182 220 + CA_Lyso_22 OG1_Lyso_26 1 0.000000e+00 6.248723e-06 ; 0.368397 -6.248723e-06 0.000000e+00 2.586735e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 182 221 + CA_Lyso_22 CG2_Lyso_26 1 0.000000e+00 9.749035e-06 ; 0.382308 -9.749035e-06 0.000000e+00 5.877922e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 182 222 + CA_Lyso_22 CD_Lyso_27 1 0.000000e+00 2.660855e-05 ; 0.415673 -2.660855e-05 0.000000e+00 3.178612e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 182 230 CA_Lyso_22 CG_Lyso_141 1 2.757684e-02 5.041718e-04 ; 0.513262 3.770946e-01 6.284787e-03 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 182 1109 CA_Lyso_22 CD_Lyso_141 1 1.429517e-02 9.670342e-05 ; 0.434886 5.282957e-01 1.243811e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 182 1110 CA_Lyso_22 OE1_Lyso_141 1 7.389474e-03 3.208614e-05 ; 0.403909 4.254511e-01 7.818157e-03 0.000000e+00 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 182 1111 CA_Lyso_22 NE2_Lyso_141 1 5.814685e-03 1.171633e-05 ; 0.355395 7.214412e-01 2.974814e-02 0.000000e+00 0.001571 0.001145 1.304580e-05 0.567968 True md_ensemble 182 1112 CB_Lyso_22 CA_Lyso_23 1 0.000000e+00 1.909425e-05 ; 0.404336 -1.909425e-05 1.000000e+00 9.999996e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 191 CB_Lyso_22 C_Lyso_23 1 0.000000e+00 1.123286e-05 ; 0.386848 -1.123286e-05 4.776192e-01 4.806376e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 192 + CB_Lyso_22 O_Lyso_23 1 0.000000e+00 2.161573e-06 ; 0.337208 -2.161573e-06 0.000000e+00 3.015922e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 193 CB_Lyso_22 N_Lyso_24 1 0.000000e+00 1.219051e-05 ; 0.389495 -1.219051e-05 5.355129e-01 1.444348e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 183 194 CB_Lyso_22 CA_Lyso_24 1 0.000000e+00 9.334110e-05 ; 0.461501 -9.334110e-05 5.384713e-01 1.476886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 195 CB_Lyso_22 CB_Lyso_24 1 4.336569e-03 5.006152e-05 ; 0.475400 9.391362e-02 4.916160e-01 8.068494e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 196 @@ -19888,10 +21236,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_22 CE2_Lyso_24 1 8.210302e-04 9.837966e-07 ; 0.325905 1.712983e-01 5.173077e-01 1.915200e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 201 CB_Lyso_22 CZ_Lyso_24 1 1.929908e-03 4.262280e-06 ; 0.360870 2.184596e-01 7.832008e-01 1.170072e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 202 CB_Lyso_22 OH_Lyso_24 1 1.819554e-03 3.692257e-06 ; 0.355812 2.241702e-01 3.118004e-01 4.173425e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 203 - CB_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.679629e-05 ; 0.400038 -1.679629e-05 7.197500e-05 4.671250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 263 - CB_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.679629e-05 ; 0.400038 -1.679629e-05 7.197500e-05 4.671250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 264 - CB_Lyso_22 NH1_Lyso_137 1 0.000000e+00 4.349865e-06 ; 0.357443 -4.349865e-06 3.310125e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 183 1068 - CB_Lyso_22 NH2_Lyso_137 1 0.000000e+00 4.349865e-06 ; 0.357443 -4.349865e-06 3.310125e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 183 1069 + CB_Lyso_22 C_Lyso_24 1 0.000000e+00 3.804397e-06 ; 0.353474 -3.804397e-06 0.000000e+00 3.293331e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 204 + CB_Lyso_22 O_Lyso_24 1 0.000000e+00 2.831771e-06 ; 0.344883 -2.831771e-06 0.000000e+00 4.820042e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 205 + CB_Lyso_22 N_Lyso_25 1 0.000000e+00 4.171714e-06 ; 0.356199 -4.171714e-06 0.000000e+00 3.481137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 183 206 + CB_Lyso_22 CA_Lyso_25 1 0.000000e+00 1.514552e-05 ; 0.396604 -1.514552e-05 0.000000e+00 1.435235e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 207 + CB_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.102254e-05 ; 0.386240 -1.102254e-05 0.000000e+00 1.105524e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 208 + CB_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998313e-06 ; 0.371891 -6.998313e-06 0.000000e+00 2.861892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 209 + CB_Lyso_22 CD1_Lyso_25 1 0.000000e+00 3.002022e-06 ; 0.346565 -3.002022e-06 0.000000e+00 6.993752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 210 + CB_Lyso_22 CD2_Lyso_25 1 0.000000e+00 3.002022e-06 ; 0.346565 -3.002022e-06 0.000000e+00 6.993752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 211 + CB_Lyso_22 CE1_Lyso_25 1 0.000000e+00 4.750759e-06 ; 0.360078 -4.750759e-06 0.000000e+00 1.069193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 212 + CB_Lyso_22 CE2_Lyso_25 1 0.000000e+00 4.750759e-06 ; 0.360078 -4.750759e-06 0.000000e+00 1.069193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 213 + CB_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.714658e-06 ; 0.352771 -3.714658e-06 0.000000e+00 1.031178e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 183 214 + CB_Lyso_22 OH_Lyso_25 1 0.000000e+00 3.967996e-06 ; 0.354716 -3.967996e-06 0.000000e+00 1.041586e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 215 + CB_Lyso_22 O_Lyso_25 1 0.000000e+00 2.031271e-06 ; 0.335465 -2.031271e-06 0.000000e+00 1.515795e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 183 217 + CB_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.273185e-05 ; 0.422910 -3.273185e-05 0.000000e+00 1.740350e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 219 + CB_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.761061e-05 ; 0.427835 -3.761061e-05 0.000000e+00 4.746490e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 183 220 + CB_Lyso_22 OG1_Lyso_26 1 0.000000e+00 2.938769e-06 ; 0.345950 -2.938769e-06 0.000000e+00 2.075487e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 183 221 + CB_Lyso_22 CG2_Lyso_26 1 0.000000e+00 7.858393e-06 ; 0.375501 -7.858393e-06 0.000000e+00 5.975030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 222 + CB_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.546269e-05 ; 0.397289 -1.546269e-05 0.000000e+00 1.455485e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 183 228 + CB_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.267566e-05 ; 0.390764 -1.267566e-05 0.000000e+00 2.777925e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 183 230 CB_Lyso_22 CG_Lyso_141 1 9.901428e-03 1.219392e-04 ; 0.480553 2.009984e-01 2.838012e-03 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 183 1109 CB_Lyso_22 CD_Lyso_141 1 9.772830e-03 5.922862e-05 ; 0.426991 4.031337e-01 7.068807e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 183 1110 CB_Lyso_22 OE1_Lyso_141 1 5.417193e-03 2.271105e-05 ; 0.401554 3.230363e-01 4.923762e-03 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 183 1111 @@ -19900,6 +21263,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_22 N_Lyso_23 1 0.000000e+00 2.601777e-05 ; 0.414896 -2.601777e-05 9.644342e-01 9.897580e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 190 CG_Lyso_22 CA_Lyso_23 1 0.000000e+00 4.946442e-05 ; 0.437715 -4.946442e-05 3.738368e-01 5.346286e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 191 CG_Lyso_22 C_Lyso_23 1 0.000000e+00 6.054322e-05 ; 0.445149 -6.054322e-05 2.674952e-02 1.960857e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 192 + CG_Lyso_22 O_Lyso_23 1 0.000000e+00 4.483038e-06 ; 0.358342 -4.483038e-06 0.000000e+00 1.670150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 193 CG_Lyso_22 N_Lyso_24 1 0.000000e+00 3.168408e-05 ; 0.421765 -3.168408e-05 2.086743e-02 4.882251e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 194 CG_Lyso_22 CA_Lyso_24 1 0.000000e+00 2.459679e-04 ; 0.500311 -2.459679e-04 3.333147e-02 7.779538e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 195 CG_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.410706e-04 ; 0.477661 -1.410706e-04 5.276514e-02 5.035311e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 196 @@ -19910,26 +21274,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_22 CE2_Lyso_24 1 9.241120e-04 1.245386e-06 ; 0.332351 1.714294e-01 4.469945e-01 1.650712e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 201 CG_Lyso_22 CZ_Lyso_24 1 1.575996e-03 2.932243e-06 ; 0.350704 2.117631e-01 5.569572e-01 9.465057e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 202 CG_Lyso_22 OH_Lyso_24 1 1.336761e-03 1.954253e-06 ; 0.336890 2.285949e-01 3.439924e-01 4.228512e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 203 - CG_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.785697e-05 ; 0.428067 -3.785697e-05 3.163900e-04 6.506300e-04 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 825 - CG_Lyso_22 CE_Lyso_106 1 0.000000e+00 1.292993e-05 ; 0.391411 -1.292993e-05 4.999175e-04 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 184 829 - CG_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.840164e-05 ; 0.403093 -1.840164e-05 3.122575e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1064 - CG_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.733087e-05 ; 0.401084 -1.733087e-05 4.994525e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1065 - CG_Lyso_22 NE_Lyso_137 1 0.000000e+00 3.763656e-06 ; 0.353157 -3.763656e-06 9.746450e-04 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1066 + CG_Lyso_22 C_Lyso_24 1 0.000000e+00 3.743769e-06 ; 0.353001 -3.743769e-06 0.000000e+00 2.199631e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 204 + CG_Lyso_22 O_Lyso_24 1 0.000000e+00 3.683558e-06 ; 0.352524 -3.683558e-06 0.000000e+00 3.000308e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 205 + CG_Lyso_22 N_Lyso_25 1 0.000000e+00 4.031341e-06 ; 0.355185 -4.031341e-06 0.000000e+00 2.711577e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 184 206 + CG_Lyso_22 CA_Lyso_25 1 0.000000e+00 1.512035e-05 ; 0.396549 -1.512035e-05 0.000000e+00 1.237605e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 207 + CG_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.382501e-05 ; 0.393600 -1.382501e-05 0.000000e+00 1.160504e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 208 + CG_Lyso_22 CG_Lyso_25 1 0.000000e+00 7.126859e-06 ; 0.372456 -7.126859e-06 0.000000e+00 3.268270e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 209 + CG_Lyso_22 CD1_Lyso_25 1 0.000000e+00 2.979302e-06 ; 0.346345 -2.979302e-06 0.000000e+00 6.429042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 210 + CG_Lyso_22 CD2_Lyso_25 1 0.000000e+00 2.979302e-06 ; 0.346345 -2.979302e-06 0.000000e+00 6.429042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 211 + CG_Lyso_22 CE1_Lyso_25 1 0.000000e+00 3.863081e-06 ; 0.353925 -3.863081e-06 0.000000e+00 1.119795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 212 + CG_Lyso_22 CE2_Lyso_25 1 0.000000e+00 3.863081e-06 ; 0.353925 -3.863081e-06 0.000000e+00 1.119795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 213 + CG_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.501350e-06 ; 0.351037 -3.501350e-06 0.000000e+00 1.112120e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 184 214 + CG_Lyso_22 OH_Lyso_25 1 0.000000e+00 6.667217e-06 ; 0.370392 -6.667217e-06 0.000000e+00 1.252371e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 215 + CG_Lyso_22 O_Lyso_25 1 0.000000e+00 2.057731e-06 ; 0.335827 -2.057731e-06 0.000000e+00 1.651735e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 184 217 + CG_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.453359e-05 ; 0.424802 -3.453359e-05 0.000000e+00 2.520895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 219 + CG_Lyso_22 CB_Lyso_26 1 0.000000e+00 1.276953e-05 ; 0.391004 -1.276953e-05 0.000000e+00 6.551630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 184 220 + CG_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.072661e-06 ; 0.347237 -3.072661e-06 0.000000e+00 2.843127e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 184 221 + CG_Lyso_22 CG2_Lyso_26 1 0.000000e+00 7.649486e-06 ; 0.374659 -7.649486e-06 0.000000e+00 7.186707e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 222 + CG_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.605348e-05 ; 0.398533 -1.605348e-05 0.000000e+00 1.869547e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 184 228 + CG_Lyso_22 CG2_Lyso_27 1 0.000000e+00 1.153196e-05 ; 0.387697 -1.153196e-05 0.000000e+00 1.450865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 229 + CG_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.318041e-05 ; 0.392037 -1.318041e-05 0.000000e+00 3.700145e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 184 230 + CG_Lyso_22 CA_Lyso_105 1 0.000000e+00 3.209843e-05 ; 0.422221 -3.209843e-05 0.000000e+00 1.216855e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 816 + CG_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.130211e-06 ; 0.336797 -2.130211e-06 0.000000e+00 2.139815e-03 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 818 + CG_Lyso_22 NE2_Lyso_105 1 0.000000e+00 6.368471e-06 ; 0.368980 -6.368471e-06 0.000000e+00 1.192097e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 184 821 CG_Lyso_22 CZ_Lyso_137 1 5.450195e-03 3.686337e-05 ; 0.434874 2.014508e-01 2.843815e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 184 1067 CG_Lyso_22 NH1_Lyso_137 1 8.622557e-03 3.413931e-05 ; 0.397744 5.444493e-01 1.337911e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1068 CG_Lyso_22 NH2_Lyso_137 1 8.622557e-03 3.413931e-05 ; 0.397744 5.444493e-01 1.337911e-02 0.000000e+00 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 184 1069 - CG_Lyso_22 CA_Lyso_141 1 0.000000e+00 3.538865e-05 ; 0.425669 -3.538865e-05 5.350725e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 184 1107 CG_Lyso_22 CB_Lyso_141 1 4.617725e-03 6.162259e-05 ; 0.487026 8.650797e-02 1.692505e-03 2.366875e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1108 CG_Lyso_22 CG_Lyso_141 1 7.665948e-03 3.010585e-05 ; 0.397205 4.880011e-01 1.036926e-02 2.497700e-04 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 184 1109 CG_Lyso_22 CD_Lyso_141 1 5.982280e-03 1.358974e-05 ; 0.362569 6.583584e-01 2.237545e-02 5.200175e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 184 1110 CG_Lyso_22 OE1_Lyso_141 1 1.645700e-03 1.282806e-06 ; 0.303367 5.278131e-01 1.241104e-02 2.500700e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 184 1111 CG_Lyso_22 NE2_Lyso_141 1 4.911732e-03 7.424278e-06 ; 0.338769 8.123722e-01 4.484877e-02 1.108337e-03 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 184 1112 - CG_Lyso_22 O_Lyso_141 1 0.000000e+00 2.623307e-06 ; 0.342692 -2.623307e-06 1.486875e-04 0.000000e+00 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 184 1114 + CG_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.203168e-05 ; 0.389070 -1.203168e-05 0.000000e+00 1.547375e-03 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 184 1119 CD_Lyso_22 C_Lyso_22 1 0.000000e+00 1.847723e-06 ; 0.332828 -1.847723e-06 7.795942e-01 7.168914e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 188 CD_Lyso_22 O_Lyso_22 1 0.000000e+00 2.944658e-07 ; 0.285597 -2.944658e-07 2.782963e-01 1.188725e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 189 CD_Lyso_22 N_Lyso_23 1 0.000000e+00 2.640147e-05 ; 0.415402 -2.640147e-05 1.333034e-02 1.117988e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 185 190 - CD_Lyso_22 CA_Lyso_23 1 0.000000e+00 4.526154e-06 ; 0.358628 -4.526154e-06 4.534400e-04 2.389685e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 191 - CD_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.736159e-06 ; 0.365779 -5.736159e-06 7.075825e-04 2.303810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 196 + CD_Lyso_22 CA_Lyso_23 1 0.000000e+00 3.406855e-06 ; 0.350238 -3.406855e-06 4.534400e-04 2.389685e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 191 + CD_Lyso_22 C_Lyso_23 1 0.000000e+00 3.046405e-06 ; 0.346989 -3.046405e-06 0.000000e+00 4.449477e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 192 + CD_Lyso_22 O_Lyso_23 1 0.000000e+00 5.090420e-07 ; 0.298925 -5.090420e-07 0.000000e+00 3.096670e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 193 + CD_Lyso_22 N_Lyso_24 1 0.000000e+00 1.749642e-06 ; 0.331319 -1.749642e-06 0.000000e+00 4.107760e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 185 194 + CD_Lyso_22 CA_Lyso_24 1 0.000000e+00 6.755217e-06 ; 0.370797 -6.755217e-06 0.000000e+00 1.953165e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 195 + CD_Lyso_22 CB_Lyso_24 1 0.000000e+00 5.047668e-06 ; 0.361902 -5.047668e-06 7.075825e-04 2.303810e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 196 CD_Lyso_22 CG_Lyso_24 1 0.000000e+00 4.112332e-05 ; 0.431030 -4.112332e-05 7.669750e-03 4.256068e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 197 CD_Lyso_22 CD1_Lyso_24 1 1.425293e-03 3.153276e-06 ; 0.360974 1.610594e-01 2.127799e-01 9.593165e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 198 CD_Lyso_22 CD2_Lyso_24 1 1.425293e-03 3.153276e-06 ; 0.360974 1.610594e-01 2.127799e-01 9.593165e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 199 @@ -19937,11 +21322,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_22 CE2_Lyso_24 1 8.536815e-04 9.427720e-07 ; 0.321503 1.932525e-01 3.649557e-01 8.855935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 201 CD_Lyso_22 CZ_Lyso_24 1 1.645738e-03 3.583673e-06 ; 0.360021 1.889440e-01 2.428999e-01 6.403647e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 202 CD_Lyso_22 OH_Lyso_24 1 5.084031e-04 3.505651e-07 ; 0.297231 1.843264e-01 1.538734e-01 4.433562e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 203 + CD_Lyso_22 C_Lyso_24 1 0.000000e+00 2.992273e-06 ; 0.346471 -2.992273e-06 0.000000e+00 3.882560e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 204 + CD_Lyso_22 O_Lyso_24 1 0.000000e+00 5.899132e-07 ; 0.302621 -5.899132e-07 0.000000e+00 1.336029e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 185 205 + CD_Lyso_22 CA_Lyso_25 1 0.000000e+00 6.078033e-06 ; 0.367548 -6.078033e-06 0.000000e+00 5.669595e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 207 + CD_Lyso_22 CB_Lyso_25 1 0.000000e+00 3.562203e-06 ; 0.351541 -3.562203e-06 0.000000e+00 7.992735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 208 + CD_Lyso_22 CG_Lyso_25 1 0.000000e+00 2.869151e-06 ; 0.345260 -2.869151e-06 0.000000e+00 2.847692e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 209 + CD_Lyso_22 CD1_Lyso_25 1 0.000000e+00 2.501480e-06 ; 0.341337 -2.501480e-06 0.000000e+00 5.998495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 210 + CD_Lyso_22 CD2_Lyso_25 1 0.000000e+00 2.501480e-06 ; 0.341337 -2.501480e-06 0.000000e+00 5.998495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 211 + CD_Lyso_22 CE1_Lyso_25 1 0.000000e+00 1.381472e-06 ; 0.324859 -1.381472e-06 0.000000e+00 8.614565e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 212 + CD_Lyso_22 CE2_Lyso_25 1 0.000000e+00 1.381472e-06 ; 0.324859 -1.381472e-06 0.000000e+00 8.614565e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 213 + CD_Lyso_22 CZ_Lyso_25 1 0.000000e+00 1.267553e-06 ; 0.322538 -1.267553e-06 0.000000e+00 8.595705e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 185 214 + CD_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.215352e-06 ; 0.321409 -1.215352e-06 0.000000e+00 1.129209e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 215 + CD_Lyso_22 CA_Lyso_26 1 0.000000e+00 1.379309e-05 ; 0.393525 -1.379309e-05 0.000000e+00 2.089262e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 219 + CD_Lyso_22 CB_Lyso_26 1 0.000000e+00 5.112444e-06 ; 0.362287 -5.112444e-06 0.000000e+00 6.954147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 185 220 + CD_Lyso_22 OG1_Lyso_26 1 0.000000e+00 1.268642e-06 ; 0.322561 -1.268642e-06 0.000000e+00 2.977355e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 185 221 + CD_Lyso_22 CG2_Lyso_26 1 0.000000e+00 3.874798e-06 ; 0.354014 -3.874798e-06 0.000000e+00 8.845570e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 222 + CD_Lyso_22 CG1_Lyso_27 1 0.000000e+00 6.658420e-06 ; 0.370352 -6.658420e-06 0.000000e+00 2.014557e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 228 + CD_Lyso_22 CG2_Lyso_27 1 0.000000e+00 4.819478e-06 ; 0.360509 -4.819478e-06 0.000000e+00 1.639682e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 229 + CD_Lyso_22 CD_Lyso_27 1 0.000000e+00 5.387515e-06 ; 0.363872 -5.387515e-06 0.000000e+00 3.599705e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 185 230 CD_Lyso_22 CE_Lyso_35 1 3.195126e-03 2.260862e-05 ; 0.438158 1.128865e-01 1.264792e-02 5.397000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 185 287 CD_Lyso_22 NZ_Lyso_35 1 9.593087e-04 1.874974e-06 ; 0.353595 1.227048e-01 1.527812e-02 4.250500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 185 288 - CD_Lyso_22 CA_Lyso_106 1 0.000000e+00 1.586703e-05 ; 0.398145 -1.586703e-05 2.657950e-04 8.292275e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 185 825 - CD_Lyso_22 CG_Lyso_137 1 0.000000e+00 7.110076e-06 ; 0.372383 -7.110076e-06 4.994975e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 1064 - CD_Lyso_22 CD_Lyso_137 1 0.000000e+00 7.110127e-06 ; 0.372383 -7.110127e-06 4.994700e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 1065 + CD_Lyso_22 CG_Lyso_105 1 0.000000e+00 1.235257e-06 ; 0.321845 -1.235257e-06 0.000000e+00 3.535870e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 185 818 + CD_Lyso_22 NE2_Lyso_105 1 0.000000e+00 3.324977e-07 ; 0.288502 -3.324977e-07 0.000000e+00 2.100810e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 185 821 + CD_Lyso_22 O_Lyso_105 1 0.000000e+00 8.510478e-07 ; 0.312006 -8.510478e-07 0.000000e+00 1.395220e-03 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 185 823 CD_Lyso_22 CZ_Lyso_137 1 6.052303e-03 1.361577e-05 ; 0.361982 6.725727e-01 2.385844e-02 2.500400e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 185 1067 CD_Lyso_22 NH1_Lyso_137 1 2.246365e-03 1.908705e-06 ; 0.307758 6.609397e-01 2.263773e-02 2.499250e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 185 1068 CD_Lyso_22 NH2_Lyso_137 1 2.246365e-03 1.908705e-06 ; 0.307758 6.609397e-01 2.263773e-02 2.499250e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 185 1069 @@ -19951,32 +21354,50 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_22 CD_Lyso_141 1 6.177968e-03 1.277290e-05 ; 0.356923 7.470365e-01 3.339221e-02 6.187075e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 185 1110 CD_Lyso_22 OE1_Lyso_141 1 1.688015e-03 1.252728e-06 ; 0.300894 5.686382e-01 1.492296e-02 0.000000e+00 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 185 1111 CD_Lyso_22 NE2_Lyso_141 1 2.185897e-03 1.508759e-06 ; 0.297280 7.917344e-01 4.777838e-02 1.339237e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 185 1112 + CD_Lyso_22 CG2_Lyso_142 1 0.000000e+00 8.863313e-07 ; 0.313064 -8.863313e-07 0.000000e+00 2.066513e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 185 1119 OE1_Lyso_22 OE1_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 186 OE1_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 187 OE1_Lyso_22 C_Lyso_22 1 6.613366e-04 1.230497e-06 ; 0.350706 8.885964e-02 2.179030e-01 3.941538e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 188 OE1_Lyso_22 O_Lyso_22 1 0.000000e+00 2.105752e-06 ; 0.336473 -2.105752e-06 3.351175e-01 1.156643e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 189 - OE1_Lyso_22 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 193 - OE1_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.164254e-06 ; 0.320261 -1.164254e-06 2.525750e-05 3.183200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 197 + OE1_Lyso_22 N_Lyso_23 1 0.000000e+00 1.145778e-06 ; 0.319834 -1.145778e-06 0.000000e+00 1.603430e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 186 190 + OE1_Lyso_22 CA_Lyso_23 1 0.000000e+00 7.856574e-07 ; 0.309934 -7.856574e-07 0.000000e+00 6.164215e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 191 + OE1_Lyso_22 O_Lyso_23 1 0.000000e+00 4.386564e-06 ; 0.357693 -4.386564e-06 0.000000e+00 4.677909e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 193 + OE1_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.507512e-06 ; 0.327231 -1.507512e-06 0.000000e+00 6.437515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 195 + OE1_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.997821e-06 ; 0.335001 -1.997821e-06 0.000000e+00 1.161568e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 196 + OE1_Lyso_22 CG_Lyso_24 1 0.000000e+00 7.467735e-07 ; 0.308626 -7.467735e-07 0.000000e+00 3.069352e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 197 OE1_Lyso_22 CD1_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 198 OE1_Lyso_22 CD2_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 199 OE1_Lyso_22 CE1_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 200 OE1_Lyso_22 CE2_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 201 OE1_Lyso_22 CZ_Lyso_24 1 6.008608e-04 5.896679e-07 ; 0.315238 1.530665e-01 7.290224e-02 3.833260e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 202 OE1_Lyso_22 OH_Lyso_24 1 1.333292e-04 2.855430e-08 ; 0.244601 1.556393e-01 6.893340e-02 3.449502e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 203 - OE1_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 205 - OE1_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 217 + OE1_Lyso_22 C_Lyso_24 1 0.000000e+00 6.797736e-07 ; 0.306218 -6.797736e-07 0.000000e+00 1.594615e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 204 + OE1_Lyso_22 O_Lyso_24 1 0.000000e+00 6.087122e-06 ; 0.367593 -6.087122e-06 0.000000e+00 2.636887e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 205 + OE1_Lyso_22 CA_Lyso_25 1 0.000000e+00 3.755976e-06 ; 0.353097 -3.755976e-06 0.000000e+00 3.100260e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 207 + OE1_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.925471e-06 ; 0.333973 -1.925471e-06 0.000000e+00 4.680450e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 208 + OE1_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998390e-07 ; 0.306961 -6.998390e-07 0.000000e+00 1.940110e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 209 + OE1_Lyso_22 CD1_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 210 + OE1_Lyso_22 CD2_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 211 + OE1_Lyso_22 CE1_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 212 + OE1_Lyso_22 CE2_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 213 + OE1_Lyso_22 CZ_Lyso_25 1 0.000000e+00 4.205844e-07 ; 0.294208 -4.205844e-07 0.000000e+00 5.548285e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 186 214 + OE1_Lyso_22 OH_Lyso_25 1 0.000000e+00 9.798712e-07 ; 0.315692 -9.798712e-07 0.000000e+00 7.893352e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 215 + OE1_Lyso_22 O_Lyso_25 1 0.000000e+00 2.709520e-06 ; 0.343617 -2.709520e-06 0.000000e+00 3.072322e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 186 217 + OE1_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.420244e-06 ; 0.350352 -3.420244e-06 0.000000e+00 1.613147e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 219 + OE1_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.962357e-06 ; 0.354674 -3.962357e-06 0.000000e+00 4.632427e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 186 220 + OE1_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.146744e-07 ; 0.287181 -3.146744e-07 0.000000e+00 2.273240e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 186 221 + OE1_Lyso_22 CG2_Lyso_26 1 0.000000e+00 2.632777e-06 ; 0.342795 -2.632777e-06 0.000000e+00 6.357240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 222 OE1_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 224 + OE1_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.655051e-06 ; 0.329788 -1.655051e-06 0.000000e+00 1.582617e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 228 + OE1_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.308618e-06 ; 0.323396 -1.308618e-06 0.000000e+00 2.351615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 230 OE1_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 232 OE1_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 236 OE1_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 244 OE1_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 248 OE1_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 258 - OE1_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 263 - OE1_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 186 264 OE1_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 266 OE1_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 274 OE1_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 281 - OE1_Lyso_22 CD_Lyso_35 1 0.000000e+00 2.081758e-06 ; 0.336152 -2.081758e-06 2.370350e-04 2.453500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 286 OE1_Lyso_22 CE_Lyso_35 1 6.873793e-04 1.546866e-06 ; 0.362001 7.636253e-02 6.263095e-03 7.664000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 186 287 OE1_Lyso_22 NZ_Lyso_35 1 1.230537e-04 3.726210e-08 ; 0.259137 1.015926e-01 1.017739e-02 8.120750e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 186 288 OE1_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 290 @@ -20073,12 +21494,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 788 OE1_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 796 OE1_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 803 - OE1_Lyso_22 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 814 + OE1_Lyso_22 O_Lyso_104 1 0.000000e+00 2.510621e-06 ; 0.341441 -2.510621e-06 0.000000e+00 1.440142e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 814 + OE1_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.611488e-07 ; 0.282753 -2.611488e-07 0.000000e+00 2.748772e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 818 OE1_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 820 - OE1_Lyso_22 O_Lyso_105 1 0.000000e+00 2.448198e-06 ; 0.340725 -2.448198e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 823 - OE1_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.774251e-06 ; 0.353239 -3.774251e-06 4.994350e-04 7.513500e-05 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 186 825 - OE1_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.670643e-06 ; 0.343203 -2.670643e-06 1.535000e-05 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 827 - OE1_Lyso_22 O_Lyso_106 1 0.000000e+00 2.922847e-06 ; 0.345794 -2.922847e-06 2.885200e-04 5.424125e-04 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 831 + OE1_Lyso_22 NE2_Lyso_105 1 0.000000e+00 9.008147e-08 ; 0.258754 -9.008147e-08 0.000000e+00 1.641307e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 186 821 + OE1_Lyso_22 O_Lyso_105 1 0.000000e+00 2.386717e-06 ; 0.340004 -2.386717e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 823 + OE1_Lyso_22 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 831 OE1_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 835 OE1_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 841 OE1_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 186 842 @@ -20119,8 +21540,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1045 OE1_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1054 OE1_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1060 - OE1_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.831312e-06 ; 0.332581 -1.831312e-06 5.000575e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 1064 - OE1_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.831278e-06 ; 0.332580 -1.831278e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 186 1065 OE1_Lyso_22 NE_Lyso_137 1 5.617449e-04 5.393588e-07 ; 0.314092 1.462650e-01 2.216650e-03 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 186 1066 OE1_Lyso_22 CZ_Lyso_137 1 2.401928e-03 2.254460e-06 ; 0.312906 6.397606e-01 2.057342e-02 2.498225e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 186 1067 OE1_Lyso_22 NH1_Lyso_137 1 5.514866e-04 1.170824e-07 ; 0.244245 6.494092e-01 2.148943e-02 2.500650e-04 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 186 1068 @@ -20137,7 +21556,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_22 OE1_Lyso_141 1 1.673551e-03 9.897378e-07 ; 0.289721 7.074532e-01 2.792757e-02 1.007495e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 186 1111 OE1_Lyso_22 NE2_Lyso_141 1 7.162714e-04 1.661353e-07 ; 0.247874 7.720284e-01 3.748146e-02 1.148367e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 186 1112 OE1_Lyso_22 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1114 - OE1_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.489845e-06 ; 0.326910 -1.489845e-06 3.077500e-06 1.749365e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 186 1119 + OE1_Lyso_22 CG2_Lyso_142 1 0.000000e+00 2.528994e-07 ; 0.281998 -2.528994e-07 0.000000e+00 2.197280e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 186 1119 OE1_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1121 OE1_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1128 OE1_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 186 1133 @@ -20166,28 +21585,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 OE2_Lyso_22 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 187 OE2_Lyso_22 C_Lyso_22 1 6.613366e-04 1.230497e-06 ; 0.350706 8.885964e-02 2.179030e-01 3.941538e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 188 OE2_Lyso_22 O_Lyso_22 1 0.000000e+00 2.105752e-06 ; 0.336473 -2.105752e-06 3.351175e-01 1.156643e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 189 - OE2_Lyso_22 O_Lyso_23 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 193 - OE2_Lyso_22 CG_Lyso_24 1 0.000000e+00 1.164254e-06 ; 0.320261 -1.164254e-06 2.525750e-05 3.183200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 197 + OE2_Lyso_22 N_Lyso_23 1 0.000000e+00 1.145778e-06 ; 0.319834 -1.145778e-06 0.000000e+00 1.603430e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 187 190 + OE2_Lyso_22 CA_Lyso_23 1 0.000000e+00 7.856574e-07 ; 0.309934 -7.856574e-07 0.000000e+00 6.164215e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 191 + OE2_Lyso_22 O_Lyso_23 1 0.000000e+00 4.386564e-06 ; 0.357693 -4.386564e-06 0.000000e+00 4.677909e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 193 + OE2_Lyso_22 CA_Lyso_24 1 0.000000e+00 1.507512e-06 ; 0.327231 -1.507512e-06 0.000000e+00 6.437515e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 195 + OE2_Lyso_22 CB_Lyso_24 1 0.000000e+00 1.997821e-06 ; 0.335001 -1.997821e-06 0.000000e+00 1.161568e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 196 + OE2_Lyso_22 CG_Lyso_24 1 0.000000e+00 7.467735e-07 ; 0.308626 -7.467735e-07 0.000000e+00 3.069352e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 197 OE2_Lyso_22 CD1_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 198 OE2_Lyso_22 CD2_Lyso_24 1 8.144850e-04 1.187966e-06 ; 0.336760 1.396054e-01 7.542897e-02 5.138775e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 199 OE2_Lyso_22 CE1_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 200 OE2_Lyso_22 CE2_Lyso_24 1 6.242210e-04 5.179047e-07 ; 0.306539 1.880905e-01 2.024378e-01 5.425305e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 201 OE2_Lyso_22 CZ_Lyso_24 1 6.008608e-04 5.896679e-07 ; 0.315238 1.530665e-01 7.290224e-02 3.833260e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 202 OE2_Lyso_22 OH_Lyso_24 1 1.333292e-04 2.855430e-08 ; 0.244601 1.556393e-01 6.893340e-02 3.449502e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 203 - OE2_Lyso_22 O_Lyso_24 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 205 - OE2_Lyso_22 O_Lyso_25 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 217 + OE2_Lyso_22 C_Lyso_24 1 0.000000e+00 6.797736e-07 ; 0.306218 -6.797736e-07 0.000000e+00 1.594615e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 204 + OE2_Lyso_22 O_Lyso_24 1 0.000000e+00 6.087122e-06 ; 0.367593 -6.087122e-06 0.000000e+00 2.636887e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 205 + OE2_Lyso_22 CA_Lyso_25 1 0.000000e+00 3.755976e-06 ; 0.353097 -3.755976e-06 0.000000e+00 3.100260e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 207 + OE2_Lyso_22 CB_Lyso_25 1 0.000000e+00 1.925471e-06 ; 0.333973 -1.925471e-06 0.000000e+00 4.680450e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 208 + OE2_Lyso_22 CG_Lyso_25 1 0.000000e+00 6.998390e-07 ; 0.306961 -6.998390e-07 0.000000e+00 1.940110e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 209 + OE2_Lyso_22 CD1_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 210 + OE2_Lyso_22 CD2_Lyso_25 1 0.000000e+00 7.675692e-07 ; 0.309333 -7.675692e-07 0.000000e+00 3.761117e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 211 + OE2_Lyso_22 CE1_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 212 + OE2_Lyso_22 CE2_Lyso_25 1 0.000000e+00 8.050087e-07 ; 0.310563 -8.050087e-07 0.000000e+00 5.422937e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 213 + OE2_Lyso_22 CZ_Lyso_25 1 0.000000e+00 4.205844e-07 ; 0.294208 -4.205844e-07 0.000000e+00 5.548285e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 187 214 + OE2_Lyso_22 OH_Lyso_25 1 0.000000e+00 9.798712e-07 ; 0.315692 -9.798712e-07 0.000000e+00 7.893352e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 215 + OE2_Lyso_22 O_Lyso_25 1 0.000000e+00 2.709520e-06 ; 0.343617 -2.709520e-06 0.000000e+00 3.072322e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 187 217 + OE2_Lyso_22 CA_Lyso_26 1 0.000000e+00 3.420244e-06 ; 0.350352 -3.420244e-06 0.000000e+00 1.613147e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 219 + OE2_Lyso_22 CB_Lyso_26 1 0.000000e+00 3.962357e-06 ; 0.354674 -3.962357e-06 0.000000e+00 4.632427e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 187 220 + OE2_Lyso_22 OG1_Lyso_26 1 0.000000e+00 3.146744e-07 ; 0.287181 -3.146744e-07 0.000000e+00 2.273240e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 187 221 + OE2_Lyso_22 CG2_Lyso_26 1 0.000000e+00 2.632777e-06 ; 0.342795 -2.632777e-06 0.000000e+00 6.357240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 222 OE2_Lyso_22 O_Lyso_26 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 224 + OE2_Lyso_22 CG1_Lyso_27 1 0.000000e+00 1.655051e-06 ; 0.329788 -1.655051e-06 0.000000e+00 1.582617e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 228 + OE2_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.308618e-06 ; 0.323396 -1.308618e-06 0.000000e+00 2.351615e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 230 OE2_Lyso_22 O_Lyso_27 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 232 OE2_Lyso_22 O_Lyso_28 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 236 OE2_Lyso_22 O_Lyso_29 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 244 OE2_Lyso_22 O_Lyso_30 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 248 OE2_Lyso_22 O_Lyso_31 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 258 - OE2_Lyso_22 CD1_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 263 - OE2_Lyso_22 CD2_Lyso_32 1 0.000000e+00 1.405135e-06 ; 0.325319 -1.405135e-06 5.255775e-04 1.817775e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 187 264 OE2_Lyso_22 O_Lyso_32 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 266 OE2_Lyso_22 O_Lyso_33 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 274 OE2_Lyso_22 O_Lyso_34 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 281 - OE2_Lyso_22 CD_Lyso_35 1 0.000000e+00 2.081758e-06 ; 0.336152 -2.081758e-06 2.370350e-04 2.453500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 286 OE2_Lyso_22 CE_Lyso_35 1 6.873793e-04 1.546866e-06 ; 0.362001 7.636253e-02 6.263095e-03 7.664000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 187 287 OE2_Lyso_22 NZ_Lyso_35 1 1.230537e-04 3.726210e-08 ; 0.259137 1.015926e-01 1.017739e-02 8.120750e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 187 288 OE2_Lyso_22 O_Lyso_35 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 290 @@ -20284,12 +21720,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 788 OE2_Lyso_22 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 796 OE2_Lyso_22 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 803 - OE2_Lyso_22 O_Lyso_104 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 814 + OE2_Lyso_22 O_Lyso_104 1 0.000000e+00 2.510621e-06 ; 0.341441 -2.510621e-06 0.000000e+00 1.440142e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 814 + OE2_Lyso_22 CG_Lyso_105 1 0.000000e+00 2.611488e-07 ; 0.282753 -2.611488e-07 0.000000e+00 2.748772e-03 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 818 OE2_Lyso_22 OE1_Lyso_105 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 820 - OE2_Lyso_22 O_Lyso_105 1 0.000000e+00 2.448198e-06 ; 0.340725 -2.448198e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 823 - OE2_Lyso_22 CA_Lyso_106 1 0.000000e+00 3.774251e-06 ; 0.353239 -3.774251e-06 4.994350e-04 7.513500e-05 0.001571 0.001145 3.362209e-06 0.507287 True md_ensemble 187 825 - OE2_Lyso_22 CG_Lyso_106 1 0.000000e+00 2.670643e-06 ; 0.343203 -2.670643e-06 1.535000e-05 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 827 - OE2_Lyso_22 O_Lyso_106 1 0.000000e+00 2.922847e-06 ; 0.345794 -2.922847e-06 2.885200e-04 5.424125e-04 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 831 + OE2_Lyso_22 NE2_Lyso_105 1 0.000000e+00 9.008147e-08 ; 0.258754 -9.008147e-08 0.000000e+00 1.641307e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 187 821 + OE2_Lyso_22 O_Lyso_105 1 0.000000e+00 2.386717e-06 ; 0.340004 -2.386717e-06 9.648350e-04 6.122320e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 823 + OE2_Lyso_22 O_Lyso_106 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 831 OE2_Lyso_22 O_Lyso_107 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 835 OE2_Lyso_22 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 841 OE2_Lyso_22 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 187 842 @@ -20330,8 +21766,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 O_Lyso_134 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1045 OE2_Lyso_22 O_Lyso_135 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1054 OE2_Lyso_22 O_Lyso_136 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1060 - OE2_Lyso_22 CG_Lyso_137 1 0.000000e+00 1.831312e-06 ; 0.332581 -1.831312e-06 5.000575e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 1064 - OE2_Lyso_22 CD_Lyso_137 1 0.000000e+00 1.831278e-06 ; 0.332580 -1.831278e-06 5.001275e-04 0.000000e+00 0.001571 0.001145 1.631652e-06 0.477625 True md_ensemble 187 1065 OE2_Lyso_22 NE_Lyso_137 1 5.617449e-04 5.393588e-07 ; 0.314092 1.462650e-01 2.216650e-03 0.000000e+00 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 187 1066 OE2_Lyso_22 CZ_Lyso_137 1 2.401928e-03 2.254460e-06 ; 0.312906 6.397606e-01 2.057342e-02 2.498225e-04 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 187 1067 OE2_Lyso_22 NH1_Lyso_137 1 5.514866e-04 1.170824e-07 ; 0.244245 6.494092e-01 2.148943e-02 2.500650e-04 0.001571 0.001145 3.885048e-07 0.423790 True md_ensemble 187 1068 @@ -20348,7 +21782,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_22 OE1_Lyso_141 1 1.673551e-03 9.897378e-07 ; 0.289721 7.074532e-01 2.792757e-02 1.007495e-03 0.001571 0.001145 2.428469e-06 0.493718 True md_ensemble 187 1111 OE2_Lyso_22 NE2_Lyso_141 1 7.162714e-04 1.661353e-07 ; 0.247874 7.720284e-01 3.748146e-02 1.148367e-03 0.001571 0.001145 6.690901e-07 0.443430 True md_ensemble 187 1112 OE2_Lyso_22 O_Lyso_141 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1114 - OE2_Lyso_22 CG2_Lyso_142 1 0.000000e+00 1.489845e-06 ; 0.326910 -1.489845e-06 3.077500e-06 1.749365e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 187 1119 + OE2_Lyso_22 CG2_Lyso_142 1 0.000000e+00 2.528994e-07 ; 0.281998 -2.528994e-07 0.000000e+00 2.197280e-03 0.001571 0.001145 1.217465e-06 0.466111 True md_ensemble 187 1119 OE2_Lyso_22 O_Lyso_142 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1121 OE2_Lyso_22 O_Lyso_143 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1128 OE2_Lyso_22 OD1_Lyso_144 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 187 1133 @@ -20384,7 +21818,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_22 CE1_Lyso_24 1 2.025942e-03 6.037902e-06 ; 0.379353 1.699448e-01 4.479303e-01 1.702104e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 200 C_Lyso_22 CE2_Lyso_24 1 2.025942e-03 6.037902e-06 ; 0.379353 1.699448e-01 4.479303e-01 1.702104e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 201 C_Lyso_22 CZ_Lyso_24 1 3.695368e-03 1.644031e-05 ; 0.405548 2.076565e-01 2.692310e-01 4.951600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 202 - C_Lyso_22 NE2_Lyso_141 1 0.000000e+00 2.710806e-06 ; 0.343630 -2.710806e-06 8.520300e-04 0.000000e+00 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 188 1112 + C_Lyso_22 C_Lyso_24 1 0.000000e+00 1.580631e-06 ; 0.328526 -1.580631e-06 0.000000e+00 4.923646e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 204 + C_Lyso_22 O_Lyso_24 1 0.000000e+00 5.379079e-07 ; 0.300303 -5.379079e-07 0.000000e+00 4.202410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 188 205 + C_Lyso_22 N_Lyso_25 1 0.000000e+00 4.592287e-07 ; 0.296371 -4.592287e-07 0.000000e+00 5.851647e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 188 206 + C_Lyso_22 CA_Lyso_25 1 0.000000e+00 4.159667e-06 ; 0.356113 -4.159667e-06 0.000000e+00 7.137445e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 188 207 + C_Lyso_22 CB_Lyso_25 1 0.000000e+00 2.083446e-06 ; 0.336175 -2.083446e-06 0.000000e+00 6.468837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 188 208 + C_Lyso_22 CD1_Lyso_25 1 0.000000e+00 3.031291e-06 ; 0.346845 -3.031291e-06 0.000000e+00 4.283335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 210 + C_Lyso_22 CD2_Lyso_25 1 0.000000e+00 3.031291e-06 ; 0.346845 -3.031291e-06 0.000000e+00 4.283335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 211 + C_Lyso_22 CE1_Lyso_25 1 0.000000e+00 1.206126e-06 ; 0.321205 -1.206126e-06 0.000000e+00 7.531835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 212 + C_Lyso_22 CE2_Lyso_25 1 0.000000e+00 1.206126e-06 ; 0.321205 -1.206126e-06 0.000000e+00 7.531835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 213 + C_Lyso_22 CZ_Lyso_25 1 0.000000e+00 3.081102e-06 ; 0.347317 -3.081102e-06 0.000000e+00 4.855652e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 188 214 + C_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.268823e-06 ; 0.322565 -1.268823e-06 0.000000e+00 2.980450e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 188 215 + C_Lyso_22 CB_Lyso_26 1 0.000000e+00 1.448214e-05 ; 0.395126 -1.448214e-05 0.000000e+00 2.951192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 188 220 + C_Lyso_22 OG1_Lyso_26 1 0.000000e+00 1.161792e-06 ; 0.320204 -1.161792e-06 0.000000e+00 1.614262e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 188 221 + C_Lyso_22 CG2_Lyso_26 1 0.000000e+00 5.327225e-06 ; 0.363531 -5.327225e-06 0.000000e+00 3.311467e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 188 222 O_Lyso_22 O_Lyso_22 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 189 O_Lyso_22 C_Lyso_23 1 0.000000e+00 1.606153e-06 ; 0.328964 -1.606153e-06 9.999079e-01 9.974871e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 192 O_Lyso_22 O_Lyso_23 1 0.000000e+00 4.000804e-05 ; 0.430043 -4.000804e-05 9.553004e-01 9.644629e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 193 @@ -20398,9 +21845,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_22 CE2_Lyso_24 1 4.212036e-04 4.322684e-07 ; 0.317597 1.026055e-01 2.328550e-01 3.233064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 201 O_Lyso_22 CZ_Lyso_24 1 6.655746e-04 8.049021e-07 ; 0.326406 1.375911e-01 2.529533e-01 1.791411e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 202 O_Lyso_22 OH_Lyso_24 1 7.231864e-04 1.002523e-06 ; 0.333919 1.304206e-01 3.749738e-02 3.048452e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 203 - O_Lyso_22 O_Lyso_24 1 0.000000e+00 6.484685e-06 ; 0.369537 -6.484685e-06 3.746175e-04 1.290512e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 205 - O_Lyso_22 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 217 + O_Lyso_22 C_Lyso_24 1 0.000000e+00 4.557093e-07 ; 0.296181 -4.557093e-07 0.000000e+00 2.426984e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 204 + O_Lyso_22 O_Lyso_24 1 0.000000e+00 5.866982e-06 ; 0.366467 -5.866982e-06 3.746175e-04 1.290512e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 205 + O_Lyso_22 N_Lyso_25 1 0.000000e+00 3.312749e-07 ; 0.288414 -3.312749e-07 0.000000e+00 7.187055e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 189 206 + O_Lyso_22 CA_Lyso_25 1 0.000000e+00 2.263723e-06 ; 0.338508 -2.263723e-06 0.000000e+00 1.191611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 207 + O_Lyso_22 CB_Lyso_25 1 0.000000e+00 2.061034e-06 ; 0.335872 -2.061034e-06 0.000000e+00 1.117851e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 189 208 + O_Lyso_22 CG_Lyso_25 1 0.000000e+00 9.361690e-07 ; 0.314494 -9.361690e-07 0.000000e+00 3.419242e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 209 + O_Lyso_22 CD1_Lyso_25 1 0.000000e+00 1.341991e-06 ; 0.324075 -1.341991e-06 0.000000e+00 9.108032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 210 + O_Lyso_22 CD2_Lyso_25 1 0.000000e+00 1.341991e-06 ; 0.324075 -1.341991e-06 0.000000e+00 9.108032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 211 + O_Lyso_22 CE1_Lyso_25 1 0.000000e+00 2.246586e-06 ; 0.338293 -2.246586e-06 0.000000e+00 1.257650e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 212 + O_Lyso_22 CE2_Lyso_25 1 0.000000e+00 2.246586e-06 ; 0.338293 -2.246586e-06 0.000000e+00 1.257650e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 213 + O_Lyso_22 CZ_Lyso_25 1 0.000000e+00 1.111307e-06 ; 0.319021 -1.111307e-06 0.000000e+00 1.203076e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 214 + O_Lyso_22 OH_Lyso_25 1 0.000000e+00 1.467243e-06 ; 0.326494 -1.467243e-06 0.000000e+00 7.654270e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 215 + O_Lyso_22 C_Lyso_25 1 0.000000e+00 8.495118e-07 ; 0.311959 -8.495118e-07 0.000000e+00 1.722567e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 189 216 + O_Lyso_22 O_Lyso_25 1 0.000000e+00 5.310933e-06 ; 0.363438 -5.310933e-06 0.000000e+00 1.894591e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 189 217 + O_Lyso_22 CA_Lyso_26 1 0.000000e+00 4.559939e-06 ; 0.358850 -4.559939e-06 0.000000e+00 2.733222e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 219 + O_Lyso_22 CB_Lyso_26 1 0.000000e+00 4.909993e-06 ; 0.361069 -4.909993e-06 0.000000e+00 4.743985e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 189 220 + O_Lyso_22 OG1_Lyso_26 1 0.000000e+00 4.012176e-07 ; 0.293054 -4.012176e-07 0.000000e+00 2.846212e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 189 221 + O_Lyso_22 CG2_Lyso_26 1 0.000000e+00 1.798975e-06 ; 0.332087 -1.798975e-06 0.000000e+00 5.198972e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 189 222 O_Lyso_22 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 224 + O_Lyso_22 CD_Lyso_27 1 0.000000e+00 1.535487e-06 ; 0.327733 -1.535487e-06 0.000000e+00 1.652460e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 189 230 O_Lyso_22 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 232 O_Lyso_22 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 236 O_Lyso_22 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 189 244 @@ -20587,8 +22051,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_23 CE1_Lyso_24 1 1.535233e-03 4.864719e-06 ; 0.383249 1.211242e-01 6.659245e-02 6.474307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 200 N_Lyso_23 CE2_Lyso_24 1 1.535233e-03 4.864719e-06 ; 0.383249 1.211242e-01 6.659245e-02 6.474307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 201 N_Lyso_23 CZ_Lyso_24 1 2.268309e-03 9.262496e-06 ; 0.399795 1.388726e-01 2.085372e-02 7.789025e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 202 - N_Lyso_23 C_Lyso_24 1 0.000000e+00 9.654855e-07 ; 0.315304 -9.654855e-07 1.226005e-03 5.718160e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 204 - N_Lyso_23 O_Lyso_24 1 0.000000e+00 3.856607e-07 ; 0.292090 -3.856607e-07 1.779275e-04 2.079035e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 190 205 + N_Lyso_23 C_Lyso_24 1 0.000000e+00 9.282579e-07 ; 0.314272 -9.282579e-07 1.226005e-03 5.718160e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 204 + N_Lyso_23 O_Lyso_24 1 0.000000e+00 2.322245e-07 ; 0.280001 -2.322245e-07 1.779275e-04 2.079035e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 190 205 + N_Lyso_23 N_Lyso_25 1 0.000000e+00 2.435861e-07 ; 0.281117 -2.435861e-07 0.000000e+00 5.632832e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 190 206 + N_Lyso_23 CA_Lyso_25 1 0.000000e+00 8.169929e-06 ; 0.376720 -8.169929e-06 0.000000e+00 2.408732e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 190 207 + N_Lyso_23 CD1_Lyso_25 1 0.000000e+00 1.744748e-06 ; 0.331241 -1.744748e-06 0.000000e+00 4.021470e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 210 + N_Lyso_23 CD2_Lyso_25 1 0.000000e+00 1.744748e-06 ; 0.331241 -1.744748e-06 0.000000e+00 4.021470e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 211 + N_Lyso_23 CE1_Lyso_25 1 0.000000e+00 7.357655e-07 ; 0.308244 -7.357655e-07 0.000000e+00 7.709870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 212 + N_Lyso_23 CE2_Lyso_25 1 0.000000e+00 7.357655e-07 ; 0.308244 -7.357655e-07 0.000000e+00 7.709870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 213 + N_Lyso_23 CZ_Lyso_25 1 0.000000e+00 1.778308e-06 ; 0.331768 -1.778308e-06 0.000000e+00 4.651717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 190 214 + N_Lyso_23 OH_Lyso_25 1 0.000000e+00 7.103046e-07 ; 0.307341 -7.103046e-07 0.000000e+00 2.303717e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 190 215 + N_Lyso_23 CB_Lyso_26 1 0.000000e+00 8.534099e-06 ; 0.378091 -8.534099e-06 0.000000e+00 3.299045e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 190 220 + N_Lyso_23 OG1_Lyso_26 1 0.000000e+00 7.170807e-07 ; 0.307584 -7.170807e-07 0.000000e+00 2.463085e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 190 221 + N_Lyso_23 CG2_Lyso_26 1 0.000000e+00 3.130314e-06 ; 0.347776 -3.130314e-06 0.000000e+00 3.630115e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 190 222 CA_Lyso_23 CB_Lyso_24 1 0.000000e+00 2.019263e-05 ; 0.406224 -2.019263e-05 9.999696e-01 9.999974e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 196 CA_Lyso_23 CG_Lyso_24 1 0.000000e+00 3.828454e-06 ; 0.353659 -3.828454e-06 9.840566e-01 5.674376e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 197 CA_Lyso_23 CD1_Lyso_24 1 0.000000e+00 8.729871e-06 ; 0.378806 -8.729871e-06 6.958462e-01 3.210518e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 198 @@ -20596,17 +22071,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_23 CE1_Lyso_24 1 0.000000e+00 6.037758e-06 ; 0.367344 -6.037758e-06 2.617164e-01 9.178754e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 200 CA_Lyso_23 CE2_Lyso_24 1 0.000000e+00 6.037758e-06 ; 0.367344 -6.037758e-06 2.617164e-01 9.178754e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 201 CA_Lyso_23 CZ_Lyso_24 1 3.050330e-03 2.271936e-05 ; 0.441918 1.023853e-01 1.211687e-01 1.689504e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 202 - CA_Lyso_23 OH_Lyso_24 1 0.000000e+00 2.935977e-06 ; 0.345923 -2.935977e-06 1.006905e-03 1.643775e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 203 CA_Lyso_23 C_Lyso_24 1 0.000000e+00 8.094196e-06 ; 0.376427 -8.094196e-06 1.000000e+00 9.999565e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 204 CA_Lyso_23 O_Lyso_24 1 0.000000e+00 3.268320e-06 ; 0.349028 -3.268320e-06 5.540269e-01 4.168798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 205 - CA_Lyso_23 N_Lyso_25 1 0.000000e+00 4.734715e-06 ; 0.359977 -4.734715e-06 1.934275e-04 2.925401e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 206 - CA_Lyso_23 CA_Lyso_25 1 0.000000e+00 4.712185e-05 ; 0.435949 -4.712185e-05 2.617750e-05 2.421598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 207 - CA_Lyso_23 CA_Lyso_35 1 0.000000e+00 3.538319e-05 ; 0.425664 -3.538319e-05 6.915500e-04 2.218000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 283 - CA_Lyso_23 CA_Lyso_36 1 0.000000e+00 3.998871e-05 ; 0.430026 -3.998871e-05 2.682200e-04 4.782500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 292 - CA_Lyso_23 CA_Lyso_37 1 0.000000e+00 3.359309e-05 ; 0.423826 -3.359309e-05 9.993150e-04 2.114250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 298 - CA_Lyso_23 CB_Lyso_37 1 0.000000e+00 1.474264e-05 ; 0.395714 -1.474264e-05 8.216525e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 299 - CA_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.561968e-05 ; 0.397624 -1.561968e-05 5.384475e-04 6.583250e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 300 - CA_Lyso_23 CD_Lyso_37 1 0.000000e+00 1.577851e-05 ; 0.397959 -1.577851e-05 4.987750e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 191 301 + CA_Lyso_23 N_Lyso_25 1 0.000000e+00 3.606403e-06 ; 0.351903 -3.606403e-06 1.934275e-04 2.925401e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 206 + CA_Lyso_23 CA_Lyso_25 1 0.000000e+00 2.763193e-05 ; 0.416982 -2.763193e-05 2.617750e-05 2.421598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 207 + CA_Lyso_23 CB_Lyso_25 1 0.000000e+00 9.835208e-06 ; 0.382589 -9.835208e-06 0.000000e+00 5.680166e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 208 + CA_Lyso_23 CG_Lyso_25 1 0.000000e+00 3.036541e-06 ; 0.346895 -3.036541e-06 0.000000e+00 1.919511e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 209 + CA_Lyso_23 CD1_Lyso_25 1 0.000000e+00 5.556728e-06 ; 0.364811 -5.556728e-06 0.000000e+00 4.752127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 210 + CA_Lyso_23 CD2_Lyso_25 1 0.000000e+00 5.556728e-06 ; 0.364811 -5.556728e-06 0.000000e+00 4.752127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 211 + CA_Lyso_23 CE1_Lyso_25 1 0.000000e+00 6.709367e-06 ; 0.370587 -6.709367e-06 0.000000e+00 4.818381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 212 + CA_Lyso_23 CE2_Lyso_25 1 0.000000e+00 6.709367e-06 ; 0.370587 -6.709367e-06 0.000000e+00 4.818381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 213 + CA_Lyso_23 CZ_Lyso_25 1 0.000000e+00 4.766261e-06 ; 0.360176 -4.766261e-06 0.000000e+00 3.351133e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 214 + CA_Lyso_23 OH_Lyso_25 1 0.000000e+00 2.143102e-06 ; 0.336967 -2.143102e-06 0.000000e+00 1.133032e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 215 + CA_Lyso_23 C_Lyso_25 1 0.000000e+00 2.564254e-06 ; 0.342043 -2.564254e-06 0.000000e+00 1.318932e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 216 + CA_Lyso_23 O_Lyso_25 1 0.000000e+00 1.433913e-06 ; 0.325869 -1.433913e-06 0.000000e+00 2.136213e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 217 + CA_Lyso_23 N_Lyso_26 1 0.000000e+00 4.235396e-06 ; 0.356649 -4.235396e-06 0.000000e+00 3.898905e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 191 218 + CA_Lyso_23 CA_Lyso_26 1 0.000000e+00 1.473393e-05 ; 0.395694 -1.473393e-05 0.000000e+00 1.546965e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 219 + CA_Lyso_23 CB_Lyso_26 1 0.000000e+00 2.341824e-05 ; 0.411272 -2.341824e-05 0.000000e+00 2.429403e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 191 220 + CA_Lyso_23 OG1_Lyso_26 1 0.000000e+00 5.381915e-06 ; 0.363841 -5.381915e-06 0.000000e+00 1.246880e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 191 221 + CA_Lyso_23 CG2_Lyso_26 1 0.000000e+00 1.448291e-05 ; 0.395128 -1.448291e-05 0.000000e+00 1.874939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 191 222 + CA_Lyso_23 C_Lyso_26 1 0.000000e+00 6.399406e-06 ; 0.369129 -6.399406e-06 0.000000e+00 1.541657e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 191 223 + CA_Lyso_23 O_Lyso_26 1 0.000000e+00 2.254452e-06 ; 0.338392 -2.254452e-06 0.000000e+00 3.127862e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 191 224 + CA_Lyso_23 CG1_Lyso_27 1 0.000000e+00 1.688594e-05 ; 0.400215 -1.688594e-05 0.000000e+00 2.660367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 191 228 + CA_Lyso_23 CD_Lyso_27 1 0.000000e+00 1.315329e-05 ; 0.391970 -1.315329e-05 0.000000e+00 3.643590e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 191 230 C_Lyso_23 CG_Lyso_24 1 0.000000e+00 1.889849e-06 ; 0.333454 -1.889849e-06 9.999996e-01 9.542797e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 197 C_Lyso_23 CD1_Lyso_24 1 0.000000e+00 3.297307e-06 ; 0.349285 -3.297307e-06 9.546488e-01 5.628067e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 198 C_Lyso_23 CD2_Lyso_24 1 0.000000e+00 3.297307e-06 ; 0.349285 -3.297307e-06 9.546488e-01 5.628067e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 199 @@ -20616,23 +22103,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_23 O_Lyso_24 1 0.000000e+00 1.949590e-06 ; 0.334320 -1.949590e-06 9.998932e-01 8.844601e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 205 C_Lyso_23 N_Lyso_25 1 0.000000e+00 2.496335e-05 ; 0.413468 -2.496335e-05 9.704949e-01 9.477833e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 206 C_Lyso_23 CA_Lyso_25 1 0.000000e+00 5.568959e-05 ; 0.442060 -5.568959e-05 5.752126e-01 7.487578e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 207 - C_Lyso_23 CB_Lyso_25 1 0.000000e+00 8.537842e-06 ; 0.378105 -8.537842e-06 5.733000e-05 1.771086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 208 - C_Lyso_23 CG_Lyso_25 1 0.000000e+00 2.721091e-06 ; 0.343739 -2.721091e-06 8.481000e-05 4.366311e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 209 - C_Lyso_23 CD1_Lyso_25 1 0.000000e+00 2.764453e-06 ; 0.344192 -2.764453e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 210 - C_Lyso_23 CD2_Lyso_25 1 0.000000e+00 2.764453e-06 ; 0.344192 -2.764453e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 211 - C_Lyso_23 CE1_Lyso_25 1 0.000000e+00 2.370207e-06 ; 0.339807 -2.370207e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 212 - C_Lyso_23 CE2_Lyso_25 1 0.000000e+00 2.370207e-06 ; 0.339807 -2.370207e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 213 + C_Lyso_23 CB_Lyso_25 1 0.000000e+00 5.416421e-06 ; 0.364035 -5.416421e-06 5.733000e-05 1.771086e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 208 + C_Lyso_23 CG_Lyso_25 1 0.000000e+00 1.596030e-06 ; 0.328791 -1.596030e-06 8.481000e-05 4.366311e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 209 + C_Lyso_23 CD1_Lyso_25 1 0.000000e+00 2.418869e-06 ; 0.340383 -2.418869e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 210 + C_Lyso_23 CD2_Lyso_25 1 0.000000e+00 2.418869e-06 ; 0.340383 -2.418869e-06 6.036075e-04 7.550284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 211 + C_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.905972e-06 ; 0.333690 -1.905972e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 212 + C_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.905972e-06 ; 0.333690 -1.905972e-06 4.477325e-04 4.647555e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 213 + C_Lyso_23 CZ_Lyso_25 1 0.000000e+00 1.326346e-06 ; 0.323759 -1.326346e-06 0.000000e+00 1.986837e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 214 + C_Lyso_23 OH_Lyso_25 1 0.000000e+00 1.152724e-06 ; 0.319995 -1.152724e-06 0.000000e+00 1.532537e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 192 215 + C_Lyso_23 C_Lyso_25 1 0.000000e+00 1.551875e-06 ; 0.328023 -1.551875e-06 0.000000e+00 4.273838e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 216 + C_Lyso_23 O_Lyso_25 1 0.000000e+00 5.384324e-07 ; 0.300327 -5.384324e-07 0.000000e+00 3.220686e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 217 + C_Lyso_23 N_Lyso_26 1 0.000000e+00 5.256244e-07 ; 0.299725 -5.256244e-07 0.000000e+00 7.531065e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 218 + C_Lyso_23 CA_Lyso_26 1 0.000000e+00 5.201551e-06 ; 0.362809 -5.201551e-06 0.000000e+00 1.120392e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 219 + C_Lyso_23 CB_Lyso_26 1 0.000000e+00 6.919015e-06 ; 0.371538 -6.919015e-06 0.000000e+00 1.743304e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 220 + C_Lyso_23 OG1_Lyso_26 1 0.000000e+00 8.891650e-07 ; 0.313147 -8.891650e-07 0.000000e+00 8.383320e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 192 221 + C_Lyso_23 CG2_Lyso_26 1 0.000000e+00 3.545134e-06 ; 0.351401 -3.545134e-06 0.000000e+00 1.395181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 192 222 C_Lyso_23 CA_Lyso_35 1 3.051985e-03 2.706988e-05 ; 0.454971 8.602378e-02 7.542717e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 283 - C_Lyso_23 CG_Lyso_35 1 0.000000e+00 9.594526e-06 ; 0.381799 -9.594526e-06 4.965500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 192 285 - C_Lyso_23 C_Lyso_35 1 0.000000e+00 3.210279e-06 ; 0.348507 -3.210279e-06 3.088625e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 289 - C_Lyso_23 CA_Lyso_36 1 0.000000e+00 1.516351e-05 ; 0.396643 -1.516351e-05 4.999525e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 292 - C_Lyso_23 C_Lyso_36 1 0.000000e+00 3.019004e-06 ; 0.346728 -3.019004e-06 4.999325e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 192 295 - C_Lyso_23 O_Lyso_36 1 0.000000e+00 9.609160e-07 ; 0.315179 -9.609160e-07 4.992275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 192 296 - C_Lyso_23 N_Lyso_37 1 0.000000e+00 1.752233e-06 ; 0.331359 -1.752233e-06 4.997725e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 192 297 - C_Lyso_23 CA_Lyso_37 1 0.000000e+00 1.332587e-05 ; 0.392396 -1.332587e-05 1.255970e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 192 298 - C_Lyso_23 CB_Lyso_37 1 0.000000e+00 5.650766e-06 ; 0.365322 -5.650766e-06 1.310637e-03 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 299 - C_Lyso_23 CG_Lyso_37 1 0.000000e+00 5.881548e-06 ; 0.366542 -5.881548e-06 9.994425e-04 2.420000e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 300 - C_Lyso_23 CD_Lyso_37 1 0.000000e+00 6.472183e-06 ; 0.369477 -6.472183e-06 4.994225e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 192 301 O_Lyso_23 O_Lyso_23 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 193 O_Lyso_23 CB_Lyso_24 1 0.000000e+00 1.484215e-05 ; 0.395936 -1.484215e-05 9.999812e-01 9.999731e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 196 O_Lyso_23 CG_Lyso_24 1 0.000000e+00 5.018106e-06 ; 0.361725 -5.018106e-06 7.912710e-01 4.720125e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 197 @@ -20645,15 +22131,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_23 O_Lyso_24 1 0.000000e+00 1.172275e-05 ; 0.388227 -1.172275e-05 9.984412e-01 8.603656e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 205 O_Lyso_23 N_Lyso_25 1 0.000000e+00 9.341454e-06 ; 0.380950 -9.341454e-06 5.305557e-01 5.671769e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 206 O_Lyso_23 CA_Lyso_25 1 0.000000e+00 2.926725e-05 ; 0.418985 -2.926725e-05 1.434788e-01 4.068212e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 207 - O_Lyso_23 CB_Lyso_25 1 0.000000e+00 2.452316e-06 ; 0.340773 -2.452316e-06 8.378000e-04 1.438918e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 208 + O_Lyso_23 CB_Lyso_25 1 0.000000e+00 2.285261e-06 ; 0.338775 -2.285261e-06 8.378000e-04 1.438918e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 208 O_Lyso_23 CG_Lyso_25 1 0.000000e+00 5.890677e-07 ; 0.302585 -5.890677e-07 3.419787e-03 6.477434e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 209 O_Lyso_23 CD1_Lyso_25 1 0.000000e+00 1.951201e-06 ; 0.334343 -1.951201e-06 2.220172e-03 8.428903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 210 O_Lyso_23 CD2_Lyso_25 1 0.000000e+00 1.951201e-06 ; 0.334343 -1.951201e-06 2.220172e-03 8.428903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 211 O_Lyso_23 CE1_Lyso_25 1 0.000000e+00 1.687435e-06 ; 0.330321 -1.687435e-06 2.203075e-03 6.418502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 212 O_Lyso_23 CE2_Lyso_25 1 0.000000e+00 1.687435e-06 ; 0.330321 -1.687435e-06 2.203075e-03 6.418502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 213 O_Lyso_23 CZ_Lyso_25 1 0.000000e+00 6.770088e-07 ; 0.306114 -6.770088e-07 3.693148e-03 3.886420e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 214 - O_Lyso_23 O_Lyso_25 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 217 - O_Lyso_23 O_Lyso_26 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 224 + O_Lyso_23 OH_Lyso_25 1 0.000000e+00 4.352760e-07 ; 0.295051 -4.352760e-07 0.000000e+00 5.254847e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 193 215 + O_Lyso_23 C_Lyso_25 1 0.000000e+00 4.447174e-07 ; 0.295579 -4.447174e-07 0.000000e+00 2.160132e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 216 + O_Lyso_23 O_Lyso_25 1 0.000000e+00 6.221858e-06 ; 0.368265 -6.221858e-06 0.000000e+00 8.504894e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 217 + O_Lyso_23 N_Lyso_26 1 0.000000e+00 2.907792e-07 ; 0.285297 -2.907792e-07 0.000000e+00 7.294790e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 218 + O_Lyso_23 CA_Lyso_26 1 0.000000e+00 2.108000e-06 ; 0.336503 -2.108000e-06 0.000000e+00 1.103190e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 219 + O_Lyso_23 CB_Lyso_26 1 0.000000e+00 3.344648e-06 ; 0.349700 -3.344648e-06 0.000000e+00 1.479701e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 220 + O_Lyso_23 OG1_Lyso_26 1 0.000000e+00 9.249516e-07 ; 0.314179 -9.249516e-07 0.000000e+00 8.227672e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 193 221 + O_Lyso_23 CG2_Lyso_26 1 0.000000e+00 6.293369e-06 ; 0.368616 -6.293369e-06 0.000000e+00 1.242859e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 193 222 + O_Lyso_23 O_Lyso_26 1 0.000000e+00 8.488734e-06 ; 0.377923 -8.488734e-06 0.000000e+00 5.791705e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 224 O_Lyso_23 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 232 O_Lyso_23 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 236 O_Lyso_23 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 244 @@ -20663,15 +22156,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_23 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 274 O_Lyso_23 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 281 O_Lyso_23 CA_Lyso_35 1 1.475564e-03 5.584594e-06 ; 0.394765 9.746860e-02 9.400953e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 283 - O_Lyso_23 CG_Lyso_35 1 0.000000e+00 2.715865e-06 ; 0.343684 -2.715865e-06 1.484500e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 193 285 O_Lyso_23 O_Lyso_35 1 7.253064e-04 7.802389e-07 ; 0.320099 1.685604e-01 3.692188e-02 2.872500e-06 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 290 - O_Lyso_23 N_Lyso_36 1 0.000000e+00 5.681877e-07 ; 0.301676 -5.681877e-07 4.326800e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 291 - O_Lyso_23 CA_Lyso_36 1 0.000000e+00 4.825971e-06 ; 0.360550 -4.825971e-06 4.995675e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 193 292 - O_Lyso_23 C_Lyso_36 1 0.000000e+00 9.607200e-07 ; 0.315174 -9.607200e-07 5.000025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 193 295 O_Lyso_23 O_Lyso_36 1 4.746270e-04 7.460349e-07 ; 0.340984 7.548935e-02 6.158740e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 193 296 - O_Lyso_23 N_Lyso_37 1 0.000000e+00 5.575616e-07 ; 0.301202 -5.575616e-07 5.001225e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 193 297 - O_Lyso_23 CG_Lyso_37 1 0.000000e+00 1.871768e-06 ; 0.333187 -1.871768e-06 9.991350e-04 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 193 300 - O_Lyso_23 CD_Lyso_37 1 0.000000e+00 1.899274e-06 ; 0.333592 -1.899274e-06 9.026775e-04 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 193 301 O_Lyso_23 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 303 O_Lyso_23 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 309 O_Lyso_23 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 193 317 @@ -20846,14 +22332,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_24 CE2_Lyso_24 1 0.000000e+00 2.295870e-06 ; 0.338906 -2.295870e-06 6.848092e-01 2.790906e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 201 N_Lyso_24 CZ_Lyso_24 1 0.000000e+00 2.038895e-06 ; 0.335570 -2.038895e-06 3.078146e-02 2.575912e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 202 N_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.493970e-05 ; 0.413435 -2.493970e-05 9.999984e-01 9.999583e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 207 - N_Lyso_24 CD1_Lyso_32 1 0.000000e+00 3.350620e-06 ; 0.349752 -3.350620e-06 3.381625e-04 3.382500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 263 - N_Lyso_24 CD2_Lyso_32 1 0.000000e+00 3.350620e-06 ; 0.349752 -3.350620e-06 3.381625e-04 3.382500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 264 + N_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.208456e-06 ; 0.348491 -3.208456e-06 0.000000e+00 2.630981e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 194 208 + N_Lyso_24 CG_Lyso_25 1 0.000000e+00 8.342167e-07 ; 0.311487 -8.342167e-07 0.000000e+00 3.338739e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 209 + N_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.183607e-06 ; 0.320701 -1.183607e-06 0.000000e+00 5.454890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 210 + N_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.183607e-06 ; 0.320701 -1.183607e-06 0.000000e+00 5.454890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 211 + N_Lyso_24 CE1_Lyso_25 1 0.000000e+00 7.619612e-07 ; 0.309144 -7.619612e-07 0.000000e+00 1.624766e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 212 + N_Lyso_24 CE2_Lyso_25 1 0.000000e+00 7.619612e-07 ; 0.309144 -7.619612e-07 0.000000e+00 1.624766e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 213 + N_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.686825e-06 ; 0.330311 -1.686825e-06 0.000000e+00 3.127940e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 214 + N_Lyso_24 C_Lyso_25 1 0.000000e+00 9.706700e-07 ; 0.315444 -9.706700e-07 0.000000e+00 6.574082e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 216 + N_Lyso_24 O_Lyso_25 1 0.000000e+00 2.626143e-07 ; 0.282885 -2.626143e-07 0.000000e+00 2.653295e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 194 217 + N_Lyso_24 N_Lyso_26 1 0.000000e+00 3.507616e-07 ; 0.289791 -3.507616e-07 0.000000e+00 1.124023e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 194 218 + N_Lyso_24 CA_Lyso_26 1 0.000000e+00 2.462035e-06 ; 0.340885 -2.462035e-06 0.000000e+00 7.961515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 219 + N_Lyso_24 CB_Lyso_26 1 0.000000e+00 3.246990e-06 ; 0.348838 -3.246990e-06 0.000000e+00 9.981865e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 220 + N_Lyso_24 OG1_Lyso_26 1 0.000000e+00 7.847597e-07 ; 0.309905 -7.847597e-07 0.000000e+00 4.804277e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 194 221 + N_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.675795e-06 ; 0.343258 -2.675795e-06 0.000000e+00 8.008910e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 194 222 N_Lyso_24 CA_Lyso_35 1 2.741156e-03 1.848295e-05 ; 0.434650 1.016334e-01 1.018537e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 283 - N_Lyso_24 CA_Lyso_36 1 0.000000e+00 8.800211e-06 ; 0.379060 -8.800211e-06 5.000950e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 194 292 - N_Lyso_24 C_Lyso_36 1 0.000000e+00 1.753154e-06 ; 0.331374 -1.753154e-06 4.977800e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 194 295 - N_Lyso_24 O_Lyso_36 1 0.000000e+00 5.926794e-07 ; 0.302739 -5.926794e-07 3.098625e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 194 296 - N_Lyso_24 CB_Lyso_37 1 0.000000e+00 3.755618e-06 ; 0.353094 -3.755618e-06 5.001150e-04 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 194 299 - N_Lyso_24 CG_Lyso_37 1 0.000000e+00 4.392247e-06 ; 0.357732 -4.392247e-06 1.378850e-04 2.499250e-05 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 194 300 CA_Lyso_24 CE1_Lyso_24 1 0.000000e+00 1.460903e-05 ; 0.395414 -1.460903e-05 1.000000e+00 9.999901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 200 CA_Lyso_24 CE2_Lyso_24 1 0.000000e+00 1.460903e-05 ; 0.395414 -1.460903e-05 1.000000e+00 9.999901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 201 CA_Lyso_24 CZ_Lyso_24 1 0.000000e+00 1.488900e-05 ; 0.396040 -1.488900e-05 9.999915e-01 9.995425e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 202 @@ -20863,7 +22356,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CD2_Lyso_25 1 0.000000e+00 5.362293e-05 ; 0.440669 -5.362293e-05 7.719156e-01 3.945335e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 211 CA_Lyso_24 CE1_Lyso_25 1 0.000000e+00 8.060000e-05 ; 0.455891 -8.060000e-05 3.592849e-02 1.449718e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 212 CA_Lyso_24 CE2_Lyso_25 1 0.000000e+00 8.060000e-05 ; 0.455891 -8.060000e-05 3.592849e-02 1.449718e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 213 - CA_Lyso_24 CZ_Lyso_25 1 0.000000e+00 8.548412e-06 ; 0.378144 -8.548412e-06 6.758275e-04 3.061049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 214 + CA_Lyso_24 CZ_Lyso_25 1 0.000000e+00 7.038095e-06 ; 0.372067 -7.038095e-06 6.758275e-04 3.061049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 214 CA_Lyso_24 C_Lyso_25 1 0.000000e+00 9.841297e-06 ; 0.382608 -9.841297e-06 1.000000e+00 9.999955e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 216 CA_Lyso_24 O_Lyso_25 1 0.000000e+00 6.716168e-06 ; 0.370618 -6.716168e-06 9.561127e-01 6.872492e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 217 CA_Lyso_24 N_Lyso_26 1 0.000000e+00 2.337191e-05 ; 0.411204 -2.337191e-05 7.517647e-01 4.805029e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 218 @@ -20871,14 +22364,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CB_Lyso_26 1 7.238032e-03 1.802824e-04 ; 0.540408 7.264867e-02 7.725090e-01 1.908889e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 220 CA_Lyso_24 OG1_Lyso_26 1 2.289578e-03 1.341767e-05 ; 0.424607 9.767287e-02 3.273709e-01 4.997935e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 195 221 CA_Lyso_24 CG2_Lyso_26 1 4.549299e-03 5.878766e-05 ; 0.484422 8.801219e-02 5.628388e-01 1.034829e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 222 - CA_Lyso_24 CB_Lyso_32 1 0.000000e+00 3.840315e-05 ; 0.428579 -3.840315e-05 3.716225e-04 2.097500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 261 + CA_Lyso_24 C_Lyso_26 1 0.000000e+00 5.774745e-06 ; 0.365983 -5.774745e-06 0.000000e+00 1.704936e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 223 + CA_Lyso_24 O_Lyso_26 1 0.000000e+00 2.444631e-06 ; 0.340684 -2.444631e-06 0.000000e+00 2.779477e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 224 + CA_Lyso_24 N_Lyso_27 1 0.000000e+00 7.728260e-06 ; 0.374979 -7.728260e-06 0.000000e+00 1.644822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 225 + CA_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.882324e-05 ; 0.403854 -1.882324e-05 0.000000e+00 5.773332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 226 + CA_Lyso_24 CB_Lyso_27 1 0.000000e+00 2.744685e-05 ; 0.416749 -2.744685e-05 0.000000e+00 7.459790e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 227 + CA_Lyso_24 CG1_Lyso_27 1 0.000000e+00 1.564868e-05 ; 0.397686 -1.564868e-05 0.000000e+00 8.118195e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 228 + CA_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.755651e-05 ; 0.416887 -2.755651e-05 0.000000e+00 4.127690e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 229 + CA_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.003218e-05 ; 0.383221 -1.003218e-05 0.000000e+00 5.657530e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 230 CA_Lyso_24 CG_Lyso_32 1 2.849839e-02 6.356671e-04 ; 0.530560 3.194118e-01 6.728917e-01 6.149000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 262 CA_Lyso_24 CD1_Lyso_32 1 8.568776e-03 5.489173e-05 ; 0.430954 3.344034e-01 8.979025e-01 2.135150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 263 CA_Lyso_24 CD2_Lyso_32 1 8.568776e-03 5.489173e-05 ; 0.430954 3.344034e-01 8.979025e-01 2.135150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 264 - CA_Lyso_24 N_Lyso_34 1 0.000000e+00 1.446390e-05 ; 0.395085 -1.446390e-05 3.755000e-06 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 275 CA_Lyso_24 CA_Lyso_34 1 3.078168e-02 9.624633e-04 ; 0.561283 2.461163e-01 1.642165e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 276 - CA_Lyso_24 CB_Lyso_34 1 0.000000e+00 8.621188e-05 ; 0.458456 -8.621188e-05 1.833725e-04 9.914000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 277 - CA_Lyso_24 CG2_Lyso_34 1 0.000000e+00 4.261917e-05 ; 0.432315 -4.261917e-05 7.917500e-06 9.411250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 195 279 CA_Lyso_24 C_Lyso_34 1 1.342682e-02 1.398523e-04 ; 0.467322 3.222678e-01 7.109063e-01 2.496750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 280 CA_Lyso_24 O_Lyso_34 1 3.519740e-03 9.119512e-06 ; 0.370604 3.396170e-01 9.926577e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 281 CA_Lyso_24 N_Lyso_35 1 6.580095e-03 5.320813e-05 ; 0.448013 2.034353e-01 7.223253e-02 5.402500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 282 @@ -20889,18 +22386,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_24 CE_Lyso_35 1 1.094973e-02 2.108692e-04 ; 0.517728 1.421457e-01 2.220940e-02 5.688000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 287 CA_Lyso_24 C_Lyso_35 1 1.210615e-02 1.343236e-04 ; 0.472271 2.727720e-01 2.742693e-01 2.121250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 289 CA_Lyso_24 O_Lyso_35 1 4.513902e-03 2.664432e-05 ; 0.425117 1.911788e-01 5.705651e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 195 290 - CA_Lyso_24 CB_Lyso_36 1 0.000000e+00 3.696353e-05 ; 0.427216 -3.696353e-05 4.996650e-04 1.082250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 195 293 - CA_Lyso_24 C_Lyso_36 1 0.000000e+00 1.335007e-05 ; 0.392455 -1.335007e-05 1.240827e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 195 295 - CA_Lyso_24 N_Lyso_37 1 0.000000e+00 8.227972e-06 ; 0.376942 -8.227972e-06 8.197825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 195 297 CA_Lyso_24 CA_Lyso_37 1 6.519956e-03 1.366832e-04 ; 0.525104 7.775245e-02 6.432867e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 195 298 - CA_Lyso_24 CB_Lyso_37 1 0.000000e+00 3.250480e-05 ; 0.422664 -3.250480e-05 4.997850e-04 0.000000e+00 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 299 - CA_Lyso_24 CG_Lyso_37 1 0.000000e+00 2.954062e-05 ; 0.419310 -2.954062e-05 9.996050e-04 5.003000e-05 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 300 - CA_Lyso_24 CD_Lyso_37 1 0.000000e+00 2.953874e-05 ; 0.419308 -2.953874e-05 1.000045e-03 2.498000e-05 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 195 301 CB_Lyso_24 CZ_Lyso_24 1 0.000000e+00 6.823296e-06 ; 0.371107 -6.823296e-06 1.000000e+00 9.999955e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 202 CB_Lyso_24 CA_Lyso_25 1 0.000000e+00 2.219379e-05 ; 0.409436 -2.219379e-05 9.999767e-01 9.999962e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 207 CB_Lyso_24 CB_Lyso_25 1 0.000000e+00 2.676124e-05 ; 0.415871 -2.676124e-05 9.164135e-01 5.595856e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 208 - CB_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.033485e-05 ; 0.384172 -1.033485e-05 8.713000e-05 7.170493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 210 - CB_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.033485e-05 ; 0.384172 -1.033485e-05 8.713000e-05 7.170493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 211 + CB_Lyso_24 CG_Lyso_25 1 0.000000e+00 4.793568e-06 ; 0.360348 -4.793568e-06 0.000000e+00 8.438612e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 209 + CB_Lyso_24 CD1_Lyso_25 1 0.000000e+00 7.520976e-06 ; 0.374130 -7.520976e-06 0.000000e+00 7.032470e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 210 + CB_Lyso_24 CD2_Lyso_25 1 0.000000e+00 7.520976e-06 ; 0.374130 -7.520976e-06 0.000000e+00 7.032470e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 211 + CB_Lyso_24 CE1_Lyso_25 1 0.000000e+00 4.819920e-06 ; 0.360512 -4.819920e-06 0.000000e+00 3.628983e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 212 + CB_Lyso_24 CE2_Lyso_25 1 0.000000e+00 4.819920e-06 ; 0.360512 -4.819920e-06 0.000000e+00 3.628983e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 213 + CB_Lyso_24 CZ_Lyso_25 1 0.000000e+00 3.304206e-06 ; 0.349346 -3.304206e-06 0.000000e+00 1.650017e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 214 CB_Lyso_24 C_Lyso_25 1 0.000000e+00 4.674839e-06 ; 0.359595 -4.674839e-06 9.959737e-01 5.205792e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 216 CB_Lyso_24 O_Lyso_25 1 0.000000e+00 3.924592e-06 ; 0.354391 -3.924592e-06 6.519858e-01 2.101201e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 217 CB_Lyso_24 N_Lyso_26 1 0.000000e+00 5.256907e-05 ; 0.439941 -5.256907e-05 5.782472e-03 8.756680e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 218 @@ -20908,12 +22403,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.269963e-04 ; 0.473496 -1.269963e-04 2.870905e-01 8.499294e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 220 CB_Lyso_24 OG1_Lyso_26 1 1.662872e-03 7.116989e-06 ; 0.402939 9.713184e-02 2.343979e-01 3.615977e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 196 221 CB_Lyso_24 CG2_Lyso_26 1 3.262024e-03 2.585406e-05 ; 0.446519 1.028929e-01 4.243945e-01 5.859982e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 222 + CB_Lyso_24 C_Lyso_26 1 0.000000e+00 3.300818e-06 ; 0.349316 -3.300818e-06 0.000000e+00 1.763982e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 223 + CB_Lyso_24 O_Lyso_26 1 0.000000e+00 4.176490e-06 ; 0.356233 -4.176490e-06 0.000000e+00 2.786530e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 224 + CB_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.177276e-05 ; 0.388365 -1.177276e-05 0.000000e+00 7.668060e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 226 + CB_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.568997e-05 ; 0.397773 -1.568997e-05 0.000000e+00 7.480012e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 227 + CB_Lyso_24 CG1_Lyso_27 1 0.000000e+00 1.289391e-05 ; 0.391320 -1.289391e-05 0.000000e+00 7.620982e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 228 + CB_Lyso_24 CG2_Lyso_27 1 0.000000e+00 1.353203e-05 ; 0.392898 -1.353203e-05 0.000000e+00 4.517997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 229 + CB_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.416251e-05 ; 0.394392 -1.416251e-05 0.000000e+00 6.805312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 230 CB_Lyso_24 CA_Lyso_32 1 2.132654e-02 4.573548e-04 ; 0.527095 2.486152e-01 1.723058e-01 5.000000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 260 CB_Lyso_24 CB_Lyso_32 1 1.317803e-02 1.835932e-04 ; 0.490532 2.364745e-01 1.364082e-01 5.023000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 196 261 CB_Lyso_24 CG_Lyso_32 1 6.407658e-03 3.030536e-05 ; 0.409704 3.387031e-01 9.753532e-01 2.229900e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 262 CB_Lyso_24 CD1_Lyso_32 1 1.392371e-03 1.434199e-06 ; 0.317792 3.379408e-01 9.611505e-01 2.521375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 263 CB_Lyso_24 CD2_Lyso_32 1 1.392371e-03 1.434199e-06 ; 0.317792 3.379408e-01 9.611505e-01 2.521375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 196 264 - CB_Lyso_24 N_Lyso_34 1 0.000000e+00 4.262427e-06 ; 0.356838 -4.262427e-06 5.074850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 275 CB_Lyso_24 CA_Lyso_34 1 2.549928e-02 5.194737e-04 ; 0.522604 3.129192e-01 5.938634e-01 6.516750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 276 CB_Lyso_24 C_Lyso_34 1 6.621423e-03 3.245523e-05 ; 0.412150 3.377209e-01 9.570927e-01 2.500250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 280 CB_Lyso_24 O_Lyso_34 1 1.778321e-03 2.327075e-06 ; 0.330725 3.397424e-01 9.950551e-01 2.500750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 281 @@ -20926,26 +22427,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_24 NZ_Lyso_35 1 3.461938e-03 2.348864e-05 ; 0.435101 1.275618e-01 1.677491e-02 1.734425e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 196 288 CB_Lyso_24 C_Lyso_35 1 8.559874e-03 6.177637e-05 ; 0.439601 2.965189e-01 4.331414e-01 1.755250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 289 CB_Lyso_24 O_Lyso_35 1 2.727350e-03 1.006978e-05 ; 0.393139 1.846723e-01 5.034202e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 290 - CB_Lyso_24 N_Lyso_36 1 0.000000e+00 4.052775e-06 ; 0.355342 -4.052775e-06 7.370050e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 196 291 - CB_Lyso_24 CA_Lyso_36 1 0.000000e+00 3.546005e-05 ; 0.425740 -3.546005e-05 6.807050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 292 - CB_Lyso_24 C_Lyso_36 1 0.000000e+00 7.360302e-06 ; 0.373458 -7.360302e-06 4.991375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 196 295 - CB_Lyso_24 O_Lyso_36 1 0.000000e+00 2.341692e-06 ; 0.339464 -2.341692e-06 5.000725e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 196 296 - CB_Lyso_24 CA_Lyso_37 1 0.000000e+00 3.556147e-05 ; 0.425842 -3.556147e-05 6.666550e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 196 298 - CB_Lyso_24 CB_Lyso_37 1 0.000000e+00 1.577711e-05 ; 0.397957 -1.577711e-05 4.991100e-04 2.475000e-07 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 299 - CB_Lyso_24 CG_Lyso_37 1 0.000000e+00 1.577301e-05 ; 0.397948 -1.577301e-05 5.000975e-04 2.499500e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 300 - CB_Lyso_24 CD_Lyso_37 1 0.000000e+00 1.577295e-05 ; 0.397948 -1.577295e-05 5.001125e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 196 301 CG_Lyso_24 OH_Lyso_24 1 0.000000e+00 1.306869e-06 ; 0.323360 -1.306869e-06 1.000000e+00 9.999977e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 197 203 CG_Lyso_24 O_Lyso_24 1 0.000000e+00 7.313628e-06 ; 0.373260 -7.313628e-06 1.990161e-01 6.817315e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 205 CG_Lyso_24 N_Lyso_25 1 0.000000e+00 2.157403e-05 ; 0.408471 -2.157403e-05 9.115549e-01 7.950429e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 206 CG_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.626174e-05 ; 0.453794 -7.626174e-05 7.752167e-02 4.230724e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 207 + CG_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.054218e-06 ; 0.355352 -4.054218e-06 0.000000e+00 4.432320e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 197 208 + CG_Lyso_24 CG_Lyso_25 1 0.000000e+00 3.122966e-06 ; 0.347707 -3.122966e-06 0.000000e+00 5.395397e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 209 + CG_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.313996e-06 ; 0.323506 -1.313996e-06 0.000000e+00 1.167493e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 210 + CG_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.313996e-06 ; 0.323506 -1.313996e-06 0.000000e+00 1.167493e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 211 + CG_Lyso_24 CE1_Lyso_25 1 0.000000e+00 9.268093e-07 ; 0.314231 -9.268093e-07 0.000000e+00 6.342467e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 212 + CG_Lyso_24 CE2_Lyso_25 1 0.000000e+00 9.268093e-07 ; 0.314231 -9.268093e-07 0.000000e+00 6.342467e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 213 + CG_Lyso_24 CZ_Lyso_25 1 0.000000e+00 2.732090e-06 ; 0.343854 -2.732090e-06 0.000000e+00 2.016625e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 214 CG_Lyso_24 C_Lyso_25 1 0.000000e+00 1.390562e-06 ; 0.325037 -1.390562e-06 5.355605e-03 9.780217e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 216 - CG_Lyso_24 O_Lyso_25 1 0.000000e+00 7.142934e-07 ; 0.307484 -7.142934e-07 1.332745e-03 7.839297e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 217 + CG_Lyso_24 O_Lyso_25 1 0.000000e+00 7.044324e-07 ; 0.307128 -7.044324e-07 1.332745e-03 7.839297e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 217 + CG_Lyso_24 N_Lyso_26 1 0.000000e+00 1.779652e-06 ; 0.331788 -1.779652e-06 0.000000e+00 4.678920e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 218 + CG_Lyso_24 CA_Lyso_26 1 0.000000e+00 5.659863e-06 ; 0.365371 -5.659863e-06 0.000000e+00 1.584646e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 219 CG_Lyso_24 CB_Lyso_26 1 0.000000e+00 5.622431e-06 ; 0.365169 -5.622431e-06 1.513755e-03 1.434149e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 220 + CG_Lyso_24 OG1_Lyso_26 1 0.000000e+00 5.648432e-07 ; 0.301528 -5.648432e-07 0.000000e+00 7.730787e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 197 221 CG_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.504684e-05 ; 0.396388 -1.504684e-05 2.345509e-02 1.675854e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 222 + CG_Lyso_24 O_Lyso_26 1 0.000000e+00 9.596417e-07 ; 0.315144 -9.596417e-07 0.000000e+00 4.117010e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 224 + CG_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.328385e-05 ; 0.392293 -1.328385e-05 0.000000e+00 1.618570e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 227 + CG_Lyso_24 CG1_Lyso_27 1 0.000000e+00 6.860698e-06 ; 0.371276 -6.860698e-06 0.000000e+00 2.482675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 197 228 + CG_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.170120e-06 ; 0.362626 -5.170120e-06 0.000000e+00 2.664207e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 230 CG_Lyso_24 CG_Lyso_32 1 8.176675e-03 5.465097e-05 ; 0.434014 3.058409e-01 5.182433e-01 1.545150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 262 CG_Lyso_24 CD1_Lyso_32 1 3.201598e-03 7.649365e-06 ; 0.365631 3.350027e-01 9.083170e-01 2.423375e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 263 CG_Lyso_24 CD2_Lyso_32 1 3.201598e-03 7.649365e-06 ; 0.365631 3.350027e-01 9.083170e-01 2.423375e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 197 264 - CG_Lyso_24 CA_Lyso_34 1 0.000000e+00 2.482564e-05 ; 0.413277 -2.482564e-05 3.940000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 276 CG_Lyso_24 C_Lyso_34 1 6.296192e-03 3.957756e-05 ; 0.429598 2.504072e-01 1.783511e-01 1.448000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 280 CG_Lyso_24 O_Lyso_34 1 3.159593e-03 8.246790e-06 ; 0.371058 3.026338e-01 4.872272e-01 2.452000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 281 CG_Lyso_24 N_Lyso_35 1 4.227573e-03 2.053637e-05 ; 0.411534 2.175697e-01 9.480990e-02 3.030000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 282 @@ -20957,33 +22463,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_24 NZ_Lyso_35 1 1.604741e-03 3.780659e-06 ; 0.364777 1.702874e-01 3.816949e-02 1.348825e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 197 288 CG_Lyso_24 C_Lyso_35 1 6.390935e-03 3.528051e-05 ; 0.420399 2.894236e-01 3.778632e-01 9.655000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 197 289 CG_Lyso_24 O_Lyso_35 1 2.993377e-03 1.036170e-05 ; 0.388936 2.161882e-01 9.232263e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 197 290 - CG_Lyso_24 N_Lyso_36 1 0.000000e+00 1.752278e-06 ; 0.331360 -1.752278e-06 4.996750e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 197 291 - CG_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.516299e-05 ; 0.396642 -1.516299e-05 5.000825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 292 - CG_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.921791e-05 ; 0.404553 -1.921791e-05 6.550750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 197 298 - CG_Lyso_24 CB_Lyso_37 1 0.000000e+00 6.642187e-06 ; 0.370276 -6.642187e-06 4.090225e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 299 - CG_Lyso_24 CG_Lyso_37 1 0.000000e+00 6.471510e-06 ; 0.369474 -6.471510e-06 4.998175e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 300 - CG_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.471004e-06 ; 0.369472 -6.471004e-06 5.001150e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 197 301 CD1_Lyso_24 C_Lyso_24 1 0.000000e+00 5.530847e-06 ; 0.364669 -5.530847e-06 7.912873e-01 8.888886e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 204 CD1_Lyso_24 O_Lyso_24 1 0.000000e+00 2.215099e-06 ; 0.337896 -2.215099e-06 4.589736e-02 2.578156e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 205 CD1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.020751e-05 ; 0.383775 -1.020751e-05 5.976783e-02 3.264775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 206 CD1_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.224460e-05 ; 0.422381 -3.224460e-05 4.301171e-02 2.525889e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 207 + CD1_Lyso_24 CB_Lyso_25 1 0.000000e+00 5.917680e-06 ; 0.366730 -5.917680e-06 0.000000e+00 4.584338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 208 + CD1_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.217025e-06 ; 0.321446 -1.217025e-06 0.000000e+00 1.083663e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 209 + CD1_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 210 + CD1_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 211 + CD1_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 212 + CD1_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 213 + CD1_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.645395e-06 ; 0.329627 -1.645395e-06 0.000000e+00 7.250917e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 214 CD1_Lyso_24 C_Lyso_25 1 0.000000e+00 5.784593e-06 ; 0.366035 -5.784593e-06 3.483692e-02 8.959369e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 216 CD1_Lyso_24 O_Lyso_25 1 0.000000e+00 5.989739e-06 ; 0.367100 -5.989739e-06 1.180965e-02 8.208827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 217 CD1_Lyso_24 N_Lyso_26 1 0.000000e+00 6.063428e-07 ; 0.303315 -6.063428e-07 2.836327e-03 1.694416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 218 CD1_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.237852e-05 ; 0.432111 -4.237852e-05 1.835400e-02 4.563485e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 219 CD1_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.275234e-05 ; 0.390960 -1.275234e-05 3.845412e-02 2.988869e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 220 - CD1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.812760e-06 ; 0.332298 -1.812760e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 198 221 + CD1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.630831e-06 ; 0.329383 -1.630831e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 198 221 CD1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.309488e-06 ; 0.339073 -2.309488e-06 4.433424e-02 2.571331e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 222 - CD1_Lyso_24 C_Lyso_31 1 0.000000e+00 3.206318e-06 ; 0.348471 -3.206318e-06 3.119575e-04 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 257 - CD1_Lyso_24 N_Lyso_32 1 0.000000e+00 1.752483e-06 ; 0.331363 -1.752483e-06 4.992300e-04 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 259 + CD1_Lyso_24 C_Lyso_26 1 0.000000e+00 2.788138e-06 ; 0.344437 -2.788138e-06 0.000000e+00 2.322255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 223 + CD1_Lyso_24 O_Lyso_26 1 0.000000e+00 1.979629e-06 ; 0.334746 -1.979629e-06 0.000000e+00 6.003282e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 224 + CD1_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.328180e-05 ; 0.392288 -1.328180e-05 0.000000e+00 1.616912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 226 + CD1_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.378883e-05 ; 0.393514 -1.378883e-05 0.000000e+00 2.084807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 227 + CD1_Lyso_24 CG1_Lyso_27 1 0.000000e+00 7.354331e-06 ; 0.373432 -7.354331e-06 0.000000e+00 4.133902e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 228 + CD1_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.099481e-06 ; 0.362210 -5.099481e-06 0.000000e+00 2.416012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 229 + CD1_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.548379e-06 ; 0.364766 -5.548379e-06 0.000000e+00 4.497582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 230 CD1_Lyso_24 CA_Lyso_32 1 2.870494e-03 1.333215e-05 ; 0.408467 1.545088e-01 2.817441e-02 9.414500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 260 CD1_Lyso_24 CB_Lyso_32 1 2.516119e-03 1.067645e-05 ; 0.402361 1.482435e-01 2.497447e-02 1.032075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 198 261 CD1_Lyso_24 CG_Lyso_32 1 4.050783e-03 1.440630e-05 ; 0.390693 2.847512e-01 3.453722e-01 2.736000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 262 CD1_Lyso_24 CD1_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 263 CD1_Lyso_24 CD2_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 198 264 - CD1_Lyso_24 C_Lyso_32 1 0.000000e+00 3.043858e-06 ; 0.346965 -3.043858e-06 4.696075e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 265 - CD1_Lyso_24 N_Lyso_33 1 0.000000e+00 2.165221e-06 ; 0.337255 -2.165221e-06 8.331000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 267 - CD1_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.428585e-05 ; 0.394677 -1.428585e-05 7.762350e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 276 CD1_Lyso_24 C_Lyso_34 1 4.826840e-03 2.582572e-05 ; 0.418214 2.255347e-01 1.105139e-01 3.935000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 280 CD1_Lyso_24 O_Lyso_34 1 1.729088e-03 3.011119e-06 ; 0.346858 2.482256e-01 1.710187e-01 9.210000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 281 CD1_Lyso_24 N_Lyso_35 1 3.978486e-03 1.643404e-05 ; 0.400563 2.407862e-01 1.482084e-01 1.708750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 282 @@ -20997,33 +22506,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_24 O_Lyso_35 1 1.035106e-03 8.516002e-07 ; 0.306108 3.145384e-01 6.126584e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 290 CD1_Lyso_24 N_Lyso_36 1 1.397653e-03 5.589293e-06 ; 0.398406 8.737394e-02 7.741250e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 291 CD1_Lyso_24 CA_Lyso_36 1 4.178897e-03 4.081265e-05 ; 0.462334 1.069716e-01 1.128725e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 292 - CD1_Lyso_24 C_Lyso_36 1 0.000000e+00 2.724996e-06 ; 0.343780 -2.724996e-06 1.048072e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 198 295 - CD1_Lyso_24 O_Lyso_36 1 0.000000e+00 1.109243e-06 ; 0.318972 -1.109243e-06 1.544000e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 198 296 - CD1_Lyso_24 N_Lyso_37 1 0.000000e+00 1.752592e-06 ; 0.331365 -1.752592e-06 4.989950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 198 297 CD1_Lyso_24 CA_Lyso_37 1 2.738182e-03 2.361254e-05 ; 0.452842 7.938198e-02 6.637775e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 198 298 - CD1_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.705059e-06 ; 0.365613 -5.705059e-06 1.229665e-03 9.012500e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 198 299 - CD1_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.109514e-06 ; 0.367706 -6.109514e-06 7.646625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 198 301 CD2_Lyso_24 C_Lyso_24 1 0.000000e+00 5.530847e-06 ; 0.364669 -5.530847e-06 7.912873e-01 8.888886e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 204 CD2_Lyso_24 O_Lyso_24 1 0.000000e+00 2.215099e-06 ; 0.337896 -2.215099e-06 4.589736e-02 2.578156e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 205 CD2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.020751e-05 ; 0.383775 -1.020751e-05 5.976783e-02 3.264775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 206 CD2_Lyso_24 CA_Lyso_25 1 0.000000e+00 3.224460e-05 ; 0.422381 -3.224460e-05 4.301171e-02 2.525889e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 207 + CD2_Lyso_24 CB_Lyso_25 1 0.000000e+00 5.917680e-06 ; 0.366730 -5.917680e-06 0.000000e+00 4.584338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 208 + CD2_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.217025e-06 ; 0.321446 -1.217025e-06 0.000000e+00 1.083663e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 209 + CD2_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 210 + CD2_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.414385e-06 ; 0.340330 -2.414385e-06 0.000000e+00 1.452059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 211 + CD2_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 212 + CD2_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.769872e-06 ; 0.344248 -2.769872e-06 0.000000e+00 1.040906e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 213 + CD2_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.645395e-06 ; 0.329627 -1.645395e-06 0.000000e+00 7.250917e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 214 CD2_Lyso_24 C_Lyso_25 1 0.000000e+00 5.784593e-06 ; 0.366035 -5.784593e-06 3.483692e-02 8.959369e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 216 CD2_Lyso_24 O_Lyso_25 1 0.000000e+00 5.989739e-06 ; 0.367100 -5.989739e-06 1.180965e-02 8.208827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 217 CD2_Lyso_24 N_Lyso_26 1 0.000000e+00 6.063428e-07 ; 0.303315 -6.063428e-07 2.836327e-03 1.694416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 218 CD2_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.237852e-05 ; 0.432111 -4.237852e-05 1.835400e-02 4.563485e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 219 CD2_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.275234e-05 ; 0.390960 -1.275234e-05 3.845412e-02 2.988869e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 220 - CD2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.812760e-06 ; 0.332298 -1.812760e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 199 221 + CD2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.630831e-06 ; 0.329383 -1.630831e-06 5.081150e-04 1.176514e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 199 221 CD2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 2.309488e-06 ; 0.339073 -2.309488e-06 4.433424e-02 2.571331e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 222 - CD2_Lyso_24 C_Lyso_31 1 0.000000e+00 3.206318e-06 ; 0.348471 -3.206318e-06 3.119575e-04 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 257 - CD2_Lyso_24 N_Lyso_32 1 0.000000e+00 1.752483e-06 ; 0.331363 -1.752483e-06 4.992300e-04 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 259 + CD2_Lyso_24 C_Lyso_26 1 0.000000e+00 2.788138e-06 ; 0.344437 -2.788138e-06 0.000000e+00 2.322255e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 223 + CD2_Lyso_24 O_Lyso_26 1 0.000000e+00 1.979629e-06 ; 0.334746 -1.979629e-06 0.000000e+00 6.003282e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 224 + CD2_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.328180e-05 ; 0.392288 -1.328180e-05 0.000000e+00 1.616912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 226 + CD2_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.378883e-05 ; 0.393514 -1.378883e-05 0.000000e+00 2.084807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 227 + CD2_Lyso_24 CG1_Lyso_27 1 0.000000e+00 7.354331e-06 ; 0.373432 -7.354331e-06 0.000000e+00 4.133902e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 228 + CD2_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.099481e-06 ; 0.362210 -5.099481e-06 0.000000e+00 2.416012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 229 + CD2_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.548379e-06 ; 0.364766 -5.548379e-06 0.000000e+00 4.497582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 230 CD2_Lyso_24 CA_Lyso_32 1 2.870494e-03 1.333215e-05 ; 0.408467 1.545088e-01 2.817441e-02 9.414500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 260 CD2_Lyso_24 CB_Lyso_32 1 2.516119e-03 1.067645e-05 ; 0.402361 1.482435e-01 2.497447e-02 1.032075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 199 261 CD2_Lyso_24 CG_Lyso_32 1 4.050783e-03 1.440630e-05 ; 0.390693 2.847512e-01 3.453722e-01 2.736000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 262 CD2_Lyso_24 CD1_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 263 CD2_Lyso_24 CD2_Lyso_32 1 1.660985e-03 2.177786e-06 ; 0.330833 3.167059e-01 6.387516e-01 3.843950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 199 264 - CD2_Lyso_24 C_Lyso_32 1 0.000000e+00 3.043858e-06 ; 0.346965 -3.043858e-06 4.696075e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 265 - CD2_Lyso_24 N_Lyso_33 1 0.000000e+00 2.165221e-06 ; 0.337255 -2.165221e-06 8.331000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 267 - CD2_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.428585e-05 ; 0.394677 -1.428585e-05 7.762350e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 276 CD2_Lyso_24 C_Lyso_34 1 4.826840e-03 2.582572e-05 ; 0.418214 2.255347e-01 1.105139e-01 3.935000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 280 CD2_Lyso_24 O_Lyso_34 1 1.729088e-03 3.011119e-06 ; 0.346858 2.482256e-01 1.710187e-01 9.210000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 281 CD2_Lyso_24 N_Lyso_35 1 3.978486e-03 1.643404e-05 ; 0.400563 2.407862e-01 1.482084e-01 1.708750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 282 @@ -21037,35 +22550,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_24 O_Lyso_35 1 1.035106e-03 8.516002e-07 ; 0.306108 3.145384e-01 6.126584e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 290 CD2_Lyso_24 N_Lyso_36 1 1.397653e-03 5.589293e-06 ; 0.398406 8.737394e-02 7.741250e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 291 CD2_Lyso_24 CA_Lyso_36 1 4.178897e-03 4.081265e-05 ; 0.462334 1.069716e-01 1.128725e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 292 - CD2_Lyso_24 C_Lyso_36 1 0.000000e+00 2.724996e-06 ; 0.343780 -2.724996e-06 1.048072e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 199 295 - CD2_Lyso_24 O_Lyso_36 1 0.000000e+00 1.109243e-06 ; 0.318972 -1.109243e-06 1.544000e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 199 296 - CD2_Lyso_24 N_Lyso_37 1 0.000000e+00 1.752592e-06 ; 0.331365 -1.752592e-06 4.989950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 199 297 CD2_Lyso_24 CA_Lyso_37 1 2.738182e-03 2.361254e-05 ; 0.452842 7.938198e-02 6.637775e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 199 298 - CD2_Lyso_24 CB_Lyso_37 1 0.000000e+00 5.705059e-06 ; 0.365613 -5.705059e-06 1.229665e-03 9.012500e-06 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 199 299 - CD2_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.109514e-06 ; 0.367706 -6.109514e-06 7.646625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 199 301 CE1_Lyso_24 C_Lyso_24 1 0.000000e+00 1.043617e-05 ; 0.384484 -1.043617e-05 4.003987e-02 1.948047e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 204 CE1_Lyso_24 O_Lyso_24 1 0.000000e+00 4.806868e-06 ; 0.360431 -4.806868e-06 1.943980e-02 6.835433e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 205 - CE1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.301913e-06 ; 0.323257 -1.301913e-06 6.864650e-04 7.727693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 206 + CE1_Lyso_24 N_Lyso_25 1 0.000000e+00 1.125868e-06 ; 0.319367 -1.125868e-06 3.758825e-04 7.793497e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 206 CE1_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.786757e-06 ; 0.375215 -7.786757e-06 4.401192e-03 9.745207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 207 + CE1_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.886808e-06 ; 0.354106 -3.886808e-06 0.000000e+00 1.830046e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 208 + CE1_Lyso_24 CG_Lyso_25 1 0.000000e+00 2.984829e-06 ; 0.346399 -2.984829e-06 0.000000e+00 3.810472e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 209 + CE1_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 210 + CE1_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 211 + CE1_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 212 + CE1_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 213 + CE1_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.481451e-06 ; 0.326756 -1.481451e-06 0.000000e+00 5.727277e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 214 + CE1_Lyso_24 OH_Lyso_25 1 0.000000e+00 1.213079e-06 ; 0.321359 -1.213079e-06 0.000000e+00 2.165622e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 200 215 CE1_Lyso_24 C_Lyso_25 1 0.000000e+00 1.310673e-06 ; 0.323438 -1.310673e-06 4.365977e-03 4.140146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 216 CE1_Lyso_24 O_Lyso_25 1 0.000000e+00 1.311449e-06 ; 0.323454 -1.311449e-06 3.857155e-03 5.975724e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 217 + CE1_Lyso_24 N_Lyso_26 1 0.000000e+00 5.802531e-07 ; 0.302205 -5.802531e-07 0.000000e+00 7.519777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 218 CE1_Lyso_24 CA_Lyso_26 1 0.000000e+00 9.850687e-06 ; 0.382639 -9.850687e-06 2.143875e-03 3.964236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 219 CE1_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.187611e-05 ; 0.388648 -1.187611e-05 3.080384e-02 2.939550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 220 CE1_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.983213e-06 ; 0.334796 -1.983213e-06 1.499347e-03 1.028385e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 200 221 CE1_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.854835e-06 ; 0.332934 -1.854835e-06 4.388947e-02 2.450164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 222 - CE1_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.277958e-05 ; 0.391030 -1.277958e-05 1.850000e-06 3.289300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 246 - CE1_Lyso_24 C_Lyso_30 1 0.000000e+00 3.019714e-06 ; 0.346735 -3.019714e-06 4.990400e-04 4.873250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 247 - CE1_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607946e-07 ; 0.315176 -9.607946e-07 4.997075e-04 6.290750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 248 - CE1_Lyso_24 CA_Lyso_31 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 2.762900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 250 - CE1_Lyso_24 C_Lyso_31 1 0.000000e+00 3.018865e-06 ; 0.346726 -3.018865e-06 5.001075e-04 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 257 - CE1_Lyso_24 O_Lyso_31 1 0.000000e+00 1.382782e-06 ; 0.324885 -1.382782e-06 1.773250e-05 5.226750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 258 - CE1_Lyso_24 N_Lyso_32 1 0.000000e+00 1.516016e-06 ; 0.327385 -1.516016e-06 1.392540e-03 4.995500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 259 + CE1_Lyso_24 C_Lyso_26 1 0.000000e+00 2.834993e-06 ; 0.344915 -2.834993e-06 0.000000e+00 2.613023e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 223 + CE1_Lyso_24 O_Lyso_26 1 0.000000e+00 1.684723e-06 ; 0.330276 -1.684723e-06 0.000000e+00 5.563257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 224 + CE1_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.434661e-05 ; 0.394817 -1.434661e-05 0.000000e+00 2.757355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 226 + CE1_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.517402e-05 ; 0.396666 -1.517402e-05 0.000000e+00 4.174650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 227 + CE1_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.327714e-06 ; 0.349552 -3.327714e-06 0.000000e+00 7.945815e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 228 + CE1_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.579667e-06 ; 0.364937 -5.579667e-06 0.000000e+00 4.696670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 229 + CE1_Lyso_24 CD_Lyso_27 1 0.000000e+00 4.182209e-06 ; 0.356274 -4.182209e-06 0.000000e+00 8.015082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 230 CE1_Lyso_24 CA_Lyso_32 1 2.035147e-03 7.280729e-06 ; 0.391078 1.422187e-01 2.224065e-02 1.435025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 260 CE1_Lyso_24 CB_Lyso_32 1 1.721374e-03 4.895319e-06 ; 0.376401 1.513247e-01 2.649998e-02 1.991675e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 261 CE1_Lyso_24 CG_Lyso_32 1 2.012088e-03 4.891307e-06 ; 0.366688 2.069232e-01 7.724684e-02 4.079650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 262 CE1_Lyso_24 CD1_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 263 CE1_Lyso_24 CD2_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 200 264 - CE1_Lyso_24 C_Lyso_32 1 0.000000e+00 3.810103e-06 ; 0.353518 -3.810103e-06 6.821750e-05 2.323250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 265 CE1_Lyso_24 N_Lyso_35 1 1.716741e-03 8.140204e-06 ; 0.409878 9.051370e-02 8.223372e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 282 CE1_Lyso_24 CA_Lyso_35 1 2.224744e-03 3.726926e-06 ; 0.344624 3.320086e-01 8.574648e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 283 CE1_Lyso_24 CB_Lyso_35 1 1.731301e-03 2.249337e-06 ; 0.330329 3.331430e-01 8.763880e-01 8.891750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 200 284 @@ -21076,31 +22592,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_24 C_Lyso_35 1 2.525654e-03 5.838239e-06 ; 0.363623 2.731530e-01 2.762876e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 289 CE1_Lyso_24 O_Lyso_35 1 8.291193e-04 6.264049e-07 ; 0.301791 2.743588e-01 2.827732e-01 4.197750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 200 290 CE1_Lyso_24 CA_Lyso_36 1 4.037613e-03 5.643400e-05 ; 0.490798 7.221853e-02 5.783060e-03 1.590000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 200 292 - CE1_Lyso_24 C_Lyso_36 1 0.000000e+00 3.018905e-06 ; 0.346727 -3.018905e-06 5.000575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 200 295 - CE1_Lyso_24 N_Lyso_37 1 0.000000e+00 2.199479e-06 ; 0.337697 -2.199479e-06 7.180500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 200 297 CE2_Lyso_24 C_Lyso_24 1 0.000000e+00 1.043617e-05 ; 0.384484 -1.043617e-05 4.003987e-02 1.948047e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 204 CE2_Lyso_24 O_Lyso_24 1 0.000000e+00 4.806868e-06 ; 0.360431 -4.806868e-06 1.943980e-02 6.835433e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 205 - CE2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.301913e-06 ; 0.323257 -1.301913e-06 6.864650e-04 7.727693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 206 + CE2_Lyso_24 N_Lyso_25 1 0.000000e+00 1.125868e-06 ; 0.319367 -1.125868e-06 3.758825e-04 7.793497e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 206 CE2_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.786757e-06 ; 0.375215 -7.786757e-06 4.401192e-03 9.745207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 207 + CE2_Lyso_24 CB_Lyso_25 1 0.000000e+00 3.886808e-06 ; 0.354106 -3.886808e-06 0.000000e+00 1.830046e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 208 + CE2_Lyso_24 CG_Lyso_25 1 0.000000e+00 2.984829e-06 ; 0.346399 -2.984829e-06 0.000000e+00 3.810472e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 209 + CE2_Lyso_24 CD1_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 210 + CE2_Lyso_24 CD2_Lyso_25 1 0.000000e+00 1.864145e-06 ; 0.333073 -1.864145e-06 0.000000e+00 7.509835e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 211 + CE2_Lyso_24 CE1_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 212 + CE2_Lyso_24 CE2_Lyso_25 1 0.000000e+00 2.082181e-06 ; 0.336158 -2.082181e-06 0.000000e+00 7.158177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 213 + CE2_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.481451e-06 ; 0.326756 -1.481451e-06 0.000000e+00 5.727277e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 214 + CE2_Lyso_24 OH_Lyso_25 1 0.000000e+00 1.213079e-06 ; 0.321359 -1.213079e-06 0.000000e+00 2.165622e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 201 215 CE2_Lyso_24 C_Lyso_25 1 0.000000e+00 1.310673e-06 ; 0.323438 -1.310673e-06 4.365977e-03 4.140146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 216 CE2_Lyso_24 O_Lyso_25 1 0.000000e+00 1.311449e-06 ; 0.323454 -1.311449e-06 3.857155e-03 5.975724e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 217 + CE2_Lyso_24 N_Lyso_26 1 0.000000e+00 5.802531e-07 ; 0.302205 -5.802531e-07 0.000000e+00 7.519777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 218 CE2_Lyso_24 CA_Lyso_26 1 0.000000e+00 9.850687e-06 ; 0.382639 -9.850687e-06 2.143875e-03 3.964236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 219 CE2_Lyso_24 CB_Lyso_26 1 0.000000e+00 1.187611e-05 ; 0.388648 -1.187611e-05 3.080384e-02 2.939550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 220 CE2_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.983213e-06 ; 0.334796 -1.983213e-06 1.499347e-03 1.028385e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 201 221 CE2_Lyso_24 CG2_Lyso_26 1 0.000000e+00 1.854835e-06 ; 0.332934 -1.854835e-06 4.388947e-02 2.450164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 222 - CE2_Lyso_24 CA_Lyso_30 1 0.000000e+00 1.277958e-05 ; 0.391030 -1.277958e-05 1.850000e-06 3.289300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 246 - CE2_Lyso_24 C_Lyso_30 1 0.000000e+00 3.019714e-06 ; 0.346735 -3.019714e-06 4.990400e-04 4.873250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 247 - CE2_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607946e-07 ; 0.315176 -9.607946e-07 4.997075e-04 6.290750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 248 - CE2_Lyso_24 CA_Lyso_31 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 2.762900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 250 - CE2_Lyso_24 C_Lyso_31 1 0.000000e+00 3.018865e-06 ; 0.346726 -3.018865e-06 5.001075e-04 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 257 - CE2_Lyso_24 O_Lyso_31 1 0.000000e+00 1.382782e-06 ; 0.324885 -1.382782e-06 1.773250e-05 5.226750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 258 - CE2_Lyso_24 N_Lyso_32 1 0.000000e+00 1.516016e-06 ; 0.327385 -1.516016e-06 1.392540e-03 4.995500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 259 + CE2_Lyso_24 C_Lyso_26 1 0.000000e+00 2.834993e-06 ; 0.344915 -2.834993e-06 0.000000e+00 2.613023e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 223 + CE2_Lyso_24 O_Lyso_26 1 0.000000e+00 1.684723e-06 ; 0.330276 -1.684723e-06 0.000000e+00 5.563257e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 224 + CE2_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.434661e-05 ; 0.394817 -1.434661e-05 0.000000e+00 2.757355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 226 + CE2_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.517402e-05 ; 0.396666 -1.517402e-05 0.000000e+00 4.174650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 227 + CE2_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.327714e-06 ; 0.349552 -3.327714e-06 0.000000e+00 7.945815e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 228 + CE2_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.579667e-06 ; 0.364937 -5.579667e-06 0.000000e+00 4.696670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 229 + CE2_Lyso_24 CD_Lyso_27 1 0.000000e+00 4.182209e-06 ; 0.356274 -4.182209e-06 0.000000e+00 8.015082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 230 CE2_Lyso_24 CA_Lyso_32 1 2.035147e-03 7.280729e-06 ; 0.391078 1.422187e-01 2.224065e-02 1.435025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 260 CE2_Lyso_24 CB_Lyso_32 1 1.721374e-03 4.895319e-06 ; 0.376401 1.513247e-01 2.649998e-02 1.991675e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 261 CE2_Lyso_24 CG_Lyso_32 1 2.012088e-03 4.891307e-06 ; 0.366688 2.069232e-01 7.724684e-02 4.079650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 262 CE2_Lyso_24 CD1_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 263 CE2_Lyso_24 CD2_Lyso_32 1 9.677631e-04 1.162303e-06 ; 0.326031 2.014460e-01 6.951978e-02 4.800125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 201 264 - CE2_Lyso_24 C_Lyso_32 1 0.000000e+00 3.810103e-06 ; 0.353518 -3.810103e-06 6.821750e-05 2.323250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 265 CE2_Lyso_24 N_Lyso_35 1 1.716741e-03 8.140204e-06 ; 0.409878 9.051370e-02 8.223372e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 282 CE2_Lyso_24 CA_Lyso_35 1 2.224744e-03 3.726926e-06 ; 0.344624 3.320086e-01 8.574648e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 283 CE2_Lyso_24 CB_Lyso_35 1 1.731301e-03 2.249337e-06 ; 0.330329 3.331430e-01 8.763880e-01 8.891750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 201 284 @@ -21111,20 +22633,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_24 C_Lyso_35 1 2.525654e-03 5.838239e-06 ; 0.363623 2.731530e-01 2.762876e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 289 CE2_Lyso_24 O_Lyso_35 1 8.291193e-04 6.264049e-07 ; 0.301791 2.743588e-01 2.827732e-01 4.197750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 201 290 CE2_Lyso_24 CA_Lyso_36 1 4.037613e-03 5.643400e-05 ; 0.490798 7.221853e-02 5.783060e-03 1.590000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 201 292 - CE2_Lyso_24 C_Lyso_36 1 0.000000e+00 3.018905e-06 ; 0.346727 -3.018905e-06 5.000575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 201 295 - CE2_Lyso_24 N_Lyso_37 1 0.000000e+00 2.199479e-06 ; 0.337697 -2.199479e-06 7.180500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 201 297 - CZ_Lyso_24 C_Lyso_24 1 0.000000e+00 1.755704e-06 ; 0.331414 -1.755704e-06 3.747050e-04 2.204994e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 204 - CZ_Lyso_24 O_Lyso_24 1 0.000000e+00 6.421938e-07 ; 0.304770 -6.421938e-07 1.563575e-04 1.465467e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 205 + CZ_Lyso_24 C_Lyso_24 1 0.000000e+00 1.220748e-06 ; 0.321528 -1.220748e-06 3.747050e-04 2.204994e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 204 + CZ_Lyso_24 O_Lyso_24 1 0.000000e+00 3.614858e-07 ; 0.290519 -3.614858e-07 1.563575e-04 1.465467e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 205 + CZ_Lyso_24 N_Lyso_25 1 0.000000e+00 6.150562e-07 ; 0.303675 -6.150562e-07 0.000000e+00 1.318846e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 206 + CZ_Lyso_24 CA_Lyso_25 1 0.000000e+00 7.353647e-06 ; 0.373429 -7.353647e-06 0.000000e+00 3.431964e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 207 + CZ_Lyso_24 CB_Lyso_25 1 0.000000e+00 2.593162e-06 ; 0.342362 -2.593162e-06 0.000000e+00 7.421935e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 208 + CZ_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.970780e-06 ; 0.346263 -2.970780e-06 0.000000e+00 3.678050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 210 + CZ_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.970780e-06 ; 0.346263 -2.970780e-06 0.000000e+00 3.678050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 211 + CZ_Lyso_24 CE1_Lyso_25 1 0.000000e+00 3.012129e-06 ; 0.346662 -3.012129e-06 0.000000e+00 4.081590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 212 + CZ_Lyso_24 CE2_Lyso_25 1 0.000000e+00 3.012129e-06 ; 0.346662 -3.012129e-06 0.000000e+00 4.081590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 213 + CZ_Lyso_24 CZ_Lyso_25 1 0.000000e+00 2.920314e-06 ; 0.345769 -2.920314e-06 0.000000e+00 3.239187e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 214 + CZ_Lyso_24 C_Lyso_25 1 0.000000e+00 1.244774e-06 ; 0.322051 -1.244774e-06 0.000000e+00 1.620492e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 216 + CZ_Lyso_24 O_Lyso_25 1 0.000000e+00 1.167262e-06 ; 0.320330 -1.167262e-06 0.000000e+00 3.984692e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 217 + CZ_Lyso_24 N_Lyso_26 1 0.000000e+00 1.624460e-06 ; 0.329275 -1.624460e-06 0.000000e+00 2.386495e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 218 + CZ_Lyso_24 CA_Lyso_26 1 0.000000e+00 7.768997e-06 ; 0.375143 -7.768997e-06 0.000000e+00 2.547347e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 219 CZ_Lyso_24 CB_Lyso_26 1 0.000000e+00 7.497375e-06 ; 0.374032 -7.497375e-06 2.061765e-03 2.004364e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 220 + CZ_Lyso_24 OG1_Lyso_26 1 0.000000e+00 1.970774e-06 ; 0.334621 -1.970774e-06 0.000000e+00 7.684002e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 202 221 CZ_Lyso_24 CG2_Lyso_26 1 0.000000e+00 3.250751e-05 ; 0.422667 -3.250751e-05 2.631461e-02 1.873195e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 222 - CZ_Lyso_24 O_Lyso_30 1 0.000000e+00 9.607825e-07 ; 0.315175 -9.607825e-07 4.997550e-04 1.059500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 248 - CZ_Lyso_24 N_Lyso_32 1 0.000000e+00 3.456536e-06 ; 0.350660 -3.456536e-06 3.075000e-07 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 259 + CZ_Lyso_24 C_Lyso_26 1 0.000000e+00 2.682341e-06 ; 0.343328 -2.682341e-06 0.000000e+00 1.779210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 223 + CZ_Lyso_24 O_Lyso_26 1 0.000000e+00 9.844061e-07 ; 0.315814 -9.844061e-07 0.000000e+00 5.008093e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 224 + CZ_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.407526e-05 ; 0.394189 -1.407526e-05 0.000000e+00 2.406692e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 226 + CZ_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.516163e-05 ; 0.396639 -1.516163e-05 0.000000e+00 4.148792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 227 + CZ_Lyso_24 CG1_Lyso_27 1 0.000000e+00 3.063481e-06 ; 0.347151 -3.063481e-06 0.000000e+00 8.939732e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 228 + CZ_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.378203e-06 ; 0.339902 -2.378203e-06 0.000000e+00 5.577007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 229 + CZ_Lyso_24 CD_Lyso_27 1 0.000000e+00 2.948353e-06 ; 0.346044 -2.948353e-06 0.000000e+00 1.012514e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 230 + CZ_Lyso_24 CD_Lyso_29 1 0.000000e+00 4.770694e-06 ; 0.360204 -4.770694e-06 0.000000e+00 1.532605e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 242 CZ_Lyso_24 CA_Lyso_32 1 3.837884e-03 4.064536e-05 ; 0.468619 9.059677e-02 8.236528e-03 1.003750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 260 CZ_Lyso_24 CB_Lyso_32 1 2.424206e-03 1.381051e-05 ; 0.422610 1.063823e-01 1.115997e-02 1.921900e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 261 CZ_Lyso_24 CG_Lyso_32 1 3.426010e-03 1.731357e-05 ; 0.414254 1.694847e-01 3.758448e-02 4.158725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 262 CZ_Lyso_24 CD1_Lyso_32 1 2.211004e-03 6.410896e-06 ; 0.377620 1.906340e-01 5.646151e-02 6.289300e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 263 CZ_Lyso_24 CD2_Lyso_32 1 2.211004e-03 6.410896e-06 ; 0.377620 1.906340e-01 5.646151e-02 6.289300e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 202 264 - CZ_Lyso_24 N_Lyso_35 1 0.000000e+00 2.289753e-06 ; 0.338830 -2.289753e-06 4.853750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 202 282 CZ_Lyso_24 CA_Lyso_35 1 6.721026e-03 3.380550e-05 ; 0.413928 3.340595e-01 8.919803e-01 2.670250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 202 283 CZ_Lyso_24 CB_Lyso_35 1 3.037495e-03 6.895902e-06 ; 0.362532 3.344877e-01 8.993609e-01 7.908500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 284 CZ_Lyso_24 CG_Lyso_35 1 2.284727e-03 3.878750e-06 ; 0.345390 3.364472e-01 9.339197e-01 7.538250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 202 285 @@ -21133,13 +22671,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_24 NZ_Lyso_35 1 2.845031e-03 6.766002e-06 ; 0.365349 2.990763e-01 4.549898e-01 3.011225e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 202 288 CZ_Lyso_24 C_Lyso_35 1 4.290812e-03 2.369784e-05 ; 0.420431 1.942273e-01 6.050366e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 202 289 CZ_Lyso_24 O_Lyso_35 1 2.487462e-03 7.088933e-06 ; 0.376534 2.182087e-01 9.598282e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 202 290 - CZ_Lyso_24 CG_Lyso_37 1 0.000000e+00 6.440366e-06 ; 0.369325 -6.440366e-06 5.184400e-04 1.192000e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 202 300 - CZ_Lyso_24 CD_Lyso_37 1 0.000000e+00 6.898756e-06 ; 0.371448 -6.898756e-06 3.026000e-04 7.497750e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 202 301 - OH_Lyso_24 CB_Lyso_26 1 0.000000e+00 9.433438e-06 ; 0.381261 -9.433438e-06 2.088675e-04 8.890587e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 220 + OH_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.148532e-06 ; 0.319898 -1.148532e-06 0.000000e+00 1.496170e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 212 + OH_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.148532e-06 ; 0.319898 -1.148532e-06 0.000000e+00 1.496170e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 213 + OH_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.154015e-06 ; 0.320025 -1.154015e-06 0.000000e+00 1.543915e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 214 + OH_Lyso_24 O_Lyso_25 1 0.000000e+00 4.360364e-07 ; 0.295094 -4.360364e-07 0.000000e+00 5.327282e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 217 + OH_Lyso_24 CA_Lyso_26 1 0.000000e+00 4.531348e-06 ; 0.358662 -4.531348e-06 0.000000e+00 7.745082e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 219 + OH_Lyso_24 CB_Lyso_26 1 0.000000e+00 7.740276e-06 ; 0.375027 -7.740276e-06 2.088675e-04 8.890587e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 220 + OH_Lyso_24 OG1_Lyso_26 1 0.000000e+00 5.778161e-07 ; 0.302099 -5.778161e-07 0.000000e+00 3.879535e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 203 221 OH_Lyso_24 CG2_Lyso_26 1 0.000000e+00 3.656098e-06 ; 0.352304 -3.656098e-06 2.130100e-03 1.035866e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 222 - OH_Lyso_24 C_Lyso_30 1 0.000000e+00 1.666156e-06 ; 0.329971 -1.666156e-06 7.150750e-05 1.676700e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 247 - OH_Lyso_24 O_Lyso_30 1 0.000000e+00 4.221896e-07 ; 0.294301 -4.221896e-07 5.000550e-04 1.088325e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 248 - OH_Lyso_24 CA_Lyso_32 1 0.000000e+00 6.865676e-06 ; 0.371299 -6.865676e-06 3.970825e-04 1.193650e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 260 + OH_Lyso_24 O_Lyso_26 1 0.000000e+00 3.852279e-07 ; 0.292063 -3.852279e-07 0.000000e+00 2.134262e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 203 224 + OH_Lyso_24 CA_Lyso_27 1 0.000000e+00 6.214671e-06 ; 0.368229 -6.214671e-06 0.000000e+00 2.488190e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 226 + OH_Lyso_24 CB_Lyso_27 1 0.000000e+00 6.879905e-06 ; 0.371363 -6.879905e-06 0.000000e+00 5.314067e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 227 + OH_Lyso_24 CG1_Lyso_27 1 0.000000e+00 2.723538e-06 ; 0.343765 -2.723538e-06 0.000000e+00 9.882357e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 228 + OH_Lyso_24 CG2_Lyso_27 1 0.000000e+00 2.624143e-06 ; 0.342701 -2.624143e-06 0.000000e+00 5.845457e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 229 + OH_Lyso_24 CD_Lyso_27 1 0.000000e+00 3.001226e-06 ; 0.346557 -3.001226e-06 0.000000e+00 1.230900e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 230 + OH_Lyso_24 CA_Lyso_28 1 0.000000e+00 2.873711e-06 ; 0.345306 -2.873711e-06 0.000000e+00 1.781190e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 234 + OH_Lyso_24 CD_Lyso_29 1 0.000000e+00 2.102798e-06 ; 0.336434 -2.102798e-06 0.000000e+00 1.563235e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 242 OH_Lyso_24 CG_Lyso_32 1 2.253565e-03 1.276775e-05 ; 0.422222 9.944109e-02 9.764632e-03 5.368475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 203 262 OH_Lyso_24 CD1_Lyso_32 1 1.378752e-03 4.198945e-06 ; 0.380723 1.131807e-01 1.271971e-02 7.010550e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 263 OH_Lyso_24 CD2_Lyso_32 1 1.378752e-03 4.198945e-06 ; 0.380723 1.131807e-01 1.271971e-02 7.010550e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 203 264 @@ -21149,40 +22696,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_24 CD_Lyso_35 1 2.173553e-03 3.585669e-06 ; 0.343743 3.293899e-01 8.153260e-01 3.003900e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 286 OH_Lyso_24 CE_Lyso_35 1 1.138272e-03 1.016574e-06 ; 0.310324 3.186348e-01 6.629056e-01 3.947875e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 203 287 OH_Lyso_24 NZ_Lyso_35 1 6.864445e-04 4.228233e-07 ; 0.291693 2.786070e-01 3.068599e-01 3.823350e-04 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 203 288 - OH_Lyso_24 C_Lyso_35 1 0.000000e+00 1.238951e-06 ; 0.321925 -1.238951e-06 8.266125e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 203 289 C_Lyso_24 CG_Lyso_25 1 0.000000e+00 7.674791e-06 ; 0.374762 -7.674791e-06 9.999982e-01 9.476045e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 209 C_Lyso_24 CD1_Lyso_25 1 0.000000e+00 2.411586e-05 ; 0.412280 -2.411586e-05 9.443103e-01 5.272706e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 210 C_Lyso_24 CD2_Lyso_25 1 0.000000e+00 2.411586e-05 ; 0.412280 -2.411586e-05 9.443103e-01 5.272706e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 211 C_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.730454e-06 ; 0.331014 -1.730454e-06 2.830250e-03 1.114547e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 212 C_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.730454e-06 ; 0.331014 -1.730454e-06 2.830250e-03 1.114547e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 213 + C_Lyso_24 CZ_Lyso_25 1 0.000000e+00 1.091964e-06 ; 0.318555 -1.091964e-06 0.000000e+00 1.444288e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 214 C_Lyso_24 O_Lyso_25 1 0.000000e+00 1.940408e-06 ; 0.334188 -1.940408e-06 9.999996e-01 8.976384e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 217 C_Lyso_24 N_Lyso_26 1 0.000000e+00 3.844954e-06 ; 0.353786 -3.844954e-06 1.000000e+00 9.473333e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 218 C_Lyso_24 CA_Lyso_26 1 0.000000e+00 1.196755e-05 ; 0.388896 -1.196755e-05 9.994204e-01 7.582279e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 219 C_Lyso_24 CB_Lyso_26 1 0.000000e+00 6.716217e-06 ; 0.370618 -6.716217e-06 9.927359e-01 2.625191e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 220 C_Lyso_24 OG1_Lyso_26 1 6.401907e-04 9.005337e-07 ; 0.334733 1.137781e-01 4.009831e-01 4.490403e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 204 221 C_Lyso_24 CG2_Lyso_26 1 1.390400e-03 5.782481e-06 ; 0.401017 8.358052e-02 6.489959e-01 1.299457e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 222 - C_Lyso_24 CA_Lyso_32 1 0.000000e+00 1.878483e-05 ; 0.403785 -1.878483e-05 8.139000e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 260 + C_Lyso_24 C_Lyso_26 1 0.000000e+00 1.335973e-06 ; 0.323954 -1.335973e-06 0.000000e+00 2.555901e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 223 + C_Lyso_24 O_Lyso_26 1 0.000000e+00 5.182720e-07 ; 0.299373 -5.182720e-07 0.000000e+00 2.398865e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 224 + C_Lyso_24 N_Lyso_27 1 0.000000e+00 1.613036e-06 ; 0.329082 -1.613036e-06 0.000000e+00 2.271115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 225 + C_Lyso_24 CA_Lyso_27 1 0.000000e+00 1.453323e-05 ; 0.395242 -1.453323e-05 0.000000e+00 3.027745e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 226 + C_Lyso_24 CB_Lyso_27 1 0.000000e+00 1.503789e-05 ; 0.396368 -1.503789e-05 0.000000e+00 3.899277e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 227 + C_Lyso_24 CG1_Lyso_27 1 0.000000e+00 2.530493e-06 ; 0.341665 -2.530493e-06 0.000000e+00 5.560642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 204 228 + C_Lyso_24 CG2_Lyso_27 1 0.000000e+00 5.209187e-06 ; 0.362853 -5.209187e-06 0.000000e+00 2.812257e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 229 + C_Lyso_24 CD_Lyso_27 1 0.000000e+00 5.169154e-06 ; 0.362620 -5.169154e-06 0.000000e+00 2.660645e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 230 C_Lyso_24 CG_Lyso_32 1 8.675441e-03 9.048032e-05 ; 0.467423 2.079548e-01 7.879565e-02 6.697500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 262 C_Lyso_24 CD1_Lyso_32 1 4.137958e-03 2.016877e-05 ; 0.411764 2.122427e-01 8.557287e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 263 C_Lyso_24 CD2_Lyso_32 1 4.137958e-03 2.016877e-05 ; 0.411764 2.122427e-01 8.557287e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 204 264 - C_Lyso_24 CA_Lyso_34 1 0.000000e+00 1.840779e-05 ; 0.403104 -1.840779e-05 9.832250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 276 C_Lyso_24 C_Lyso_34 1 3.142428e-03 1.987488e-05 ; 0.430038 1.242127e-01 1.572794e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 280 C_Lyso_24 O_Lyso_34 1 2.891808e-03 6.843605e-06 ; 0.365050 3.054878e-01 5.147332e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 281 C_Lyso_24 CA_Lyso_35 1 1.104055e-02 1.408705e-04 ; 0.483398 2.163222e-01 9.256101e-02 6.750000e-08 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 283 - C_Lyso_24 CB_Lyso_35 1 0.000000e+00 9.446724e-06 ; 0.381306 -9.446724e-06 5.784500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 204 284 - C_Lyso_24 N_Lyso_36 1 0.000000e+00 1.860237e-06 ; 0.333015 -1.860237e-06 3.128175e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 204 291 - C_Lyso_24 CA_Lyso_36 1 0.000000e+00 1.516280e-05 ; 0.396642 -1.516280e-05 5.001300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 292 - C_Lyso_24 C_Lyso_36 1 0.000000e+00 3.019465e-06 ; 0.346732 -3.019465e-06 4.993525e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 204 295 - C_Lyso_24 O_Lyso_36 1 0.000000e+00 9.609673e-07 ; 0.315180 -9.609673e-07 4.990250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 204 296 - C_Lyso_24 CA_Lyso_37 1 0.000000e+00 1.465341e-05 ; 0.395514 -1.465341e-05 6.456175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 204 298 - C_Lyso_24 CB_Lyso_37 1 0.000000e+00 6.471148e-06 ; 0.369472 -6.471148e-06 5.000300e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 204 299 O_Lyso_24 O_Lyso_24 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 205 O_Lyso_24 CB_Lyso_25 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999873e-01 9.999188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 205 208 O_Lyso_24 CG_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.645591e-02 4.010766e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 209 - O_Lyso_24 CD1_Lyso_25 1 0.000000e+00 3.082087e-06 ; 0.347326 -3.082087e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 210 - O_Lyso_24 CD2_Lyso_25 1 0.000000e+00 3.082087e-06 ; 0.347326 -3.082087e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 211 - O_Lyso_24 CE1_Lyso_25 1 0.000000e+00 1.088065e-06 ; 0.318460 -1.088065e-06 1.892850e-04 4.373498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 212 - O_Lyso_24 CE2_Lyso_25 1 0.000000e+00 1.088065e-06 ; 0.318460 -1.088065e-06 1.892850e-04 4.373498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 213 + O_Lyso_24 CD1_Lyso_25 1 0.000000e+00 3.046781e-06 ; 0.346993 -3.046781e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 210 + O_Lyso_24 CD2_Lyso_25 1 0.000000e+00 3.046781e-06 ; 0.346993 -3.046781e-06 1.089727e-03 2.210686e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 211 + O_Lyso_24 CE1_Lyso_25 1 0.000000e+00 7.847294e-07 ; 0.309904 -7.847294e-07 0.000000e+00 4.339490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 212 + O_Lyso_24 CE2_Lyso_25 1 0.000000e+00 7.847294e-07 ; 0.309904 -7.847294e-07 0.000000e+00 4.339490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 213 + O_Lyso_24 CZ_Lyso_25 1 0.000000e+00 4.455573e-07 ; 0.295626 -4.455573e-07 0.000000e+00 1.354539e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 214 O_Lyso_24 C_Lyso_25 1 0.000000e+00 7.529601e-07 ; 0.308838 -7.529601e-07 9.999875e-01 9.798219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 216 O_Lyso_24 O_Lyso_25 1 0.000000e+00 1.041773e-05 ; 0.384427 -1.041773e-05 1.000000e+00 8.623977e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 217 O_Lyso_24 N_Lyso_26 1 0.000000e+00 1.153426e-06 ; 0.320012 -1.153426e-06 9.992704e-01 6.016332e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 205 218 @@ -21190,8 +22737,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_24 CB_Lyso_26 1 4.900233e-04 8.448379e-07 ; 0.346279 7.105588e-02 9.915445e-01 2.526389e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 220 O_Lyso_24 OG1_Lyso_26 1 1.490596e-04 4.432655e-08 ; 0.258355 1.253129e-01 8.031867e-01 7.204106e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 205 221 O_Lyso_24 CG2_Lyso_26 1 3.837174e-04 5.143228e-07 ; 0.332050 7.156939e-02 6.559305e-01 1.654834e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 222 - O_Lyso_24 O_Lyso_26 1 0.000000e+00 8.199810e-06 ; 0.376834 -8.199810e-06 4.673250e-05 5.134169e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 224 - O_Lyso_24 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 232 + O_Lyso_24 C_Lyso_26 1 0.000000e+00 3.828855e-07 ; 0.291915 -3.828855e-07 0.000000e+00 1.307019e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 205 223 + O_Lyso_24 O_Lyso_26 1 0.000000e+00 6.627669e-06 ; 0.370209 -6.627669e-06 4.673250e-05 5.134169e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 224 + O_Lyso_24 N_Lyso_27 1 0.000000e+00 5.186446e-07 ; 0.299391 -5.186446e-07 0.000000e+00 2.442207e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 205 225 + O_Lyso_24 CA_Lyso_27 1 0.000000e+00 4.858480e-06 ; 0.360752 -4.858480e-06 0.000000e+00 4.374255e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 226 + O_Lyso_24 CB_Lyso_27 1 0.000000e+00 4.968193e-06 ; 0.361424 -4.968193e-06 0.000000e+00 5.199452e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 205 227 + O_Lyso_24 CG1_Lyso_27 1 0.000000e+00 6.882330e-06 ; 0.371374 -6.882330e-06 0.000000e+00 6.189860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 205 228 + O_Lyso_24 CG2_Lyso_27 1 0.000000e+00 1.706983e-06 ; 0.330638 -1.706983e-06 0.000000e+00 3.484370e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 229 + O_Lyso_24 CD_Lyso_27 1 0.000000e+00 1.758730e-06 ; 0.331462 -1.758730e-06 0.000000e+00 4.364012e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 205 230 + O_Lyso_24 O_Lyso_27 1 0.000000e+00 3.259790e-06 ; 0.348952 -3.259790e-06 0.000000e+00 2.539110e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 232 O_Lyso_24 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 236 O_Lyso_24 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 244 O_Lyso_24 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 248 @@ -21203,7 +22757,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_24 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 274 O_Lyso_24 O_Lyso_34 1 4.687891e-03 3.246945e-05 ; 0.436599 1.692077e-01 3.738465e-02 1.524250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 281 O_Lyso_24 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 290 - O_Lyso_24 O_Lyso_36 1 0.000000e+00 3.485206e-06 ; 0.350902 -3.485206e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 205 296 + O_Lyso_24 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 296 O_Lyso_24 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 303 O_Lyso_24 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 309 O_Lyso_24 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 205 317 @@ -21381,25 +22935,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.170719e-05 ; 0.388184 -1.170719e-05 8.498769e-01 3.031767e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 220 N_Lyso_25 OG1_Lyso_26 1 1.071732e-03 2.945591e-06 ; 0.374267 9.748556e-02 2.179905e-01 3.340054e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 206 221 N_Lyso_25 CG2_Lyso_26 1 1.645676e-03 9.421157e-06 ; 0.422954 7.186618e-02 3.493409e-01 8.763262e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 222 + N_Lyso_25 C_Lyso_26 1 0.000000e+00 8.731393e-07 ; 0.312673 -8.731393e-07 0.000000e+00 4.348379e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 223 + N_Lyso_25 O_Lyso_26 1 0.000000e+00 2.472975e-07 ; 0.281472 -2.472975e-07 0.000000e+00 2.041655e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 224 + N_Lyso_25 N_Lyso_27 1 0.000000e+00 1.010855e-06 ; 0.316512 -1.010855e-06 0.000000e+00 3.969035e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 225 + N_Lyso_25 CA_Lyso_27 1 0.000000e+00 7.650167e-06 ; 0.374662 -7.650167e-06 0.000000e+00 1.537540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 226 + N_Lyso_25 CB_Lyso_27 1 0.000000e+00 7.798871e-06 ; 0.375263 -7.798871e-06 0.000000e+00 1.748257e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 227 + N_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.098460e-06 ; 0.355674 -4.098460e-06 0.000000e+00 3.055627e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 206 228 + N_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.778440e-06 ; 0.344337 -2.778440e-06 0.000000e+00 1.568260e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 229 N_Lyso_25 CG_Lyso_32 1 5.920080e-03 5.764543e-05 ; 0.462104 1.519953e-01 2.684418e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 262 N_Lyso_25 CD1_Lyso_32 1 5.112527e-03 2.172732e-05 ; 0.402465 3.007497e-01 4.698790e-01 5.390500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 263 N_Lyso_25 CD2_Lyso_32 1 5.112527e-03 2.172732e-05 ; 0.402465 3.007497e-01 4.698790e-01 5.390500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 264 - N_Lyso_25 CA_Lyso_33 1 0.000000e+00 1.261443e-05 ; 0.390606 -1.261443e-05 1.855000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 268 - N_Lyso_25 CB_Lyso_33 1 0.000000e+00 5.091858e-06 ; 0.362165 -5.091858e-06 1.159650e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 206 269 N_Lyso_25 CA_Lyso_34 1 9.421894e-03 9.442993e-05 ; 0.464332 2.350210e-01 1.326459e-01 1.552000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 276 - N_Lyso_25 CB_Lyso_34 1 0.000000e+00 8.011809e-06 ; 0.376107 -8.011809e-06 9.880550e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 277 N_Lyso_25 CG2_Lyso_34 1 2.739821e-03 1.835137e-05 ; 0.434168 1.022624e-01 1.030940e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 279 N_Lyso_25 C_Lyso_34 1 3.791066e-03 1.337288e-05 ; 0.390161 2.686815e-01 2.535089e-01 2.498500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 280 N_Lyso_25 O_Lyso_34 1 7.061692e-04 3.706571e-07 ; 0.284017 3.363452e-01 9.320885e-01 2.497750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 281 - N_Lyso_25 N_Lyso_35 1 0.000000e+00 1.731474e-06 ; 0.331030 -1.731474e-06 2.395000e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 282 N_Lyso_25 CA_Lyso_35 1 8.928834e-03 8.409868e-05 ; 0.459550 2.369956e-01 1.377829e-01 8.750000e-08 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 283 - N_Lyso_25 N_Lyso_36 1 0.000000e+00 1.494015e-06 ; 0.326986 -1.494015e-06 1.413000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 206 291 - N_Lyso_25 CA_Lyso_36 1 0.000000e+00 8.801763e-06 ; 0.379065 -8.801763e-06 4.994250e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 292 - N_Lyso_25 C_Lyso_36 1 0.000000e+00 1.752129e-06 ; 0.331358 -1.752129e-06 4.999975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 206 295 - N_Lyso_25 O_Lyso_36 1 0.000000e+00 4.950415e-07 ; 0.298231 -4.950415e-07 1.172772e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 206 296 - N_Lyso_25 CA_Lyso_37 1 0.000000e+00 8.800686e-06 ; 0.379062 -8.800686e-06 4.998900e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 206 298 - N_Lyso_25 CB_Lyso_37 1 0.000000e+00 3.755611e-06 ; 0.353094 -3.755611e-06 5.001225e-04 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 206 299 - N_Lyso_25 CB_Lyso_42 1 0.000000e+00 4.543088e-06 ; 0.358740 -4.543088e-06 1.967250e-05 3.935000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 206 333 CA_Lyso_25 CE1_Lyso_25 1 0.000000e+00 1.118875e-05 ; 0.386722 -1.118875e-05 9.999983e-01 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 212 CA_Lyso_25 CE2_Lyso_25 1 0.000000e+00 1.118875e-05 ; 0.386722 -1.118875e-05 9.999983e-01 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 213 CA_Lyso_25 CZ_Lyso_25 1 0.000000e+00 1.389413e-05 ; 0.393764 -1.389413e-05 9.999985e-01 9.995381e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 214 @@ -21408,12 +22958,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.461285e-05 ; 0.395422 -1.461285e-05 8.856348e-01 7.233608e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 222 CA_Lyso_25 C_Lyso_26 1 0.000000e+00 2.250814e-05 ; 0.409916 -2.250814e-05 9.999971e-01 9.999976e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 223 CA_Lyso_25 O_Lyso_26 1 0.000000e+00 7.900008e-06 ; 0.375666 -7.900008e-06 9.953438e-01 7.815531e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 224 + CA_Lyso_25 N_Lyso_27 1 0.000000e+00 8.376900e-06 ; 0.377506 -8.376900e-06 0.000000e+00 4.870514e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 225 + CA_Lyso_25 CA_Lyso_27 1 0.000000e+00 6.459693e-05 ; 0.447560 -6.459693e-05 0.000000e+00 4.801690e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 226 + CA_Lyso_25 CB_Lyso_27 1 0.000000e+00 5.692600e-05 ; 0.442870 -5.692600e-05 0.000000e+00 2.068405e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 227 + CA_Lyso_25 CG1_Lyso_27 1 0.000000e+00 2.924159e-05 ; 0.418954 -2.924159e-05 0.000000e+00 1.764953e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 228 + CA_Lyso_25 CG2_Lyso_27 1 0.000000e+00 1.846656e-05 ; 0.403211 -1.846656e-05 0.000000e+00 8.450613e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 229 + CA_Lyso_25 CD_Lyso_27 1 0.000000e+00 1.659176e-05 ; 0.399630 -1.659176e-05 0.000000e+00 6.209059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 230 + CA_Lyso_25 C_Lyso_27 1 0.000000e+00 6.739924e-06 ; 0.370727 -6.739924e-06 0.000000e+00 2.686254e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 231 + CA_Lyso_25 O_Lyso_27 1 0.000000e+00 2.523887e-06 ; 0.341591 -2.523887e-06 0.000000e+00 3.028165e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 232 + CA_Lyso_25 N_Lyso_28 1 0.000000e+00 3.378277e-06 ; 0.349992 -3.378277e-06 0.000000e+00 1.031856e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 233 + CA_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.502993e-05 ; 0.396351 -1.502993e-05 0.000000e+00 1.140024e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 234 + CA_Lyso_25 CB_Lyso_29 1 0.000000e+00 6.571155e-05 ; 0.448198 -6.571155e-05 0.000000e+00 1.463467e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 239 + CA_Lyso_25 CG1_Lyso_29 1 0.000000e+00 3.432524e-05 ; 0.424588 -3.432524e-05 0.000000e+00 2.415162e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 240 + CA_Lyso_25 CD_Lyso_29 1 0.000000e+00 2.690000e-05 ; 0.416050 -2.690000e-05 0.000000e+00 3.444477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 242 CA_Lyso_25 CA_Lyso_32 1 3.657134e-02 1.008064e-03 ; 0.549614 3.316909e-01 8.522387e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 260 - CA_Lyso_25 CB_Lyso_32 1 0.000000e+00 3.192906e-05 ; 0.422035 -3.192906e-05 1.407090e-03 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 261 CA_Lyso_25 CG_Lyso_32 1 3.158696e-02 8.711643e-04 ; 0.549666 2.863225e-01 3.559743e-01 2.979325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 262 CA_Lyso_25 CD1_Lyso_32 1 1.423367e-02 1.541601e-04 ; 0.470373 3.285502e-01 8.022586e-01 5.271075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 263 CA_Lyso_25 CD2_Lyso_32 1 1.423367e-02 1.541601e-04 ; 0.470373 3.285502e-01 8.022586e-01 5.271075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 264 - CA_Lyso_25 C_Lyso_32 1 0.000000e+00 1.537343e-05 ; 0.397098 -1.537343e-05 4.500175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 265 CA_Lyso_25 N_Lyso_33 1 1.264504e-02 1.221190e-04 ; 0.461470 3.273386e-01 7.837700e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 207 267 CA_Lyso_25 CA_Lyso_33 1 2.206404e-02 3.579863e-04 ; 0.503149 3.399725e-01 9.994716e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 268 CA_Lyso_25 CB_Lyso_33 1 1.074744e-02 8.493328e-05 ; 0.446302 3.399950e-01 9.999034e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 207 269 @@ -21428,12 +22989,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_25 C_Lyso_34 1 1.284576e-02 1.304322e-04 ; 0.465340 3.162825e-01 6.335679e-01 2.497500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 280 CA_Lyso_25 O_Lyso_34 1 3.145664e-03 7.301097e-06 ; 0.363870 3.388258e-01 9.776595e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 281 CA_Lyso_25 CA_Lyso_35 1 2.989098e-02 9.235602e-04 ; 0.560171 2.418550e-01 1.512883e-01 2.925000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 283 - CA_Lyso_25 CA_Lyso_36 1 0.000000e+00 7.661528e-05 ; 0.453969 -7.661528e-05 4.778350e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 292 - CA_Lyso_25 C_Lyso_36 1 0.000000e+00 1.556512e-05 ; 0.397508 -1.556512e-05 4.087875e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 207 295 - CA_Lyso_25 O_Lyso_36 1 0.000000e+00 4.167274e-06 ; 0.356168 -4.167274e-06 1.409947e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 207 296 - CA_Lyso_25 CA_Lyso_37 1 0.000000e+00 7.433425e-05 ; 0.452827 -7.433425e-05 5.999900e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 298 - CA_Lyso_25 CB_Lyso_37 1 0.000000e+00 3.250427e-05 ; 0.422664 -3.250427e-05 4.998475e-04 2.172500e-06 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 207 299 - CA_Lyso_25 CA_Lyso_39 1 0.000000e+00 1.108796e-04 ; 0.468171 -1.108796e-04 1.563750e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 311 CA_Lyso_25 CD1_Lyso_39 1 7.522364e-03 1.479753e-04 ; 0.519564 9.560035e-02 9.068990e-03 4.934500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 314 CA_Lyso_25 CD2_Lyso_39 1 7.522364e-03 1.479753e-04 ; 0.519564 9.560035e-02 9.068990e-03 4.934500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 207 315 CA_Lyso_25 CA_Lyso_42 1 3.852829e-02 1.165001e-03 ; 0.558159 3.185469e-01 6.617855e-01 9.980750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 207 332 @@ -21441,12 +22996,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_25 CZ_Lyso_25 1 0.000000e+00 6.908716e-06 ; 0.371492 -6.908716e-06 9.999894e-01 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 214 CB_Lyso_25 CA_Lyso_26 1 0.000000e+00 3.984281e-05 ; 0.429895 -3.984281e-05 9.999968e-01 9.999953e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 219 CB_Lyso_25 CB_Lyso_26 1 0.000000e+00 5.032012e-05 ; 0.438341 -5.032012e-05 9.814233e-01 8.800088e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 220 - CB_Lyso_25 OG1_Lyso_26 1 0.000000e+00 4.564377e-06 ; 0.358879 -4.564377e-06 2.652500e-06 5.019671e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 208 221 + CB_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.885101e-06 ; 0.333384 -1.885101e-06 2.652500e-06 5.019671e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 208 221 CB_Lyso_25 CG2_Lyso_26 1 0.000000e+00 7.464166e-06 ; 0.373894 -7.464166e-06 5.179507e-03 1.189228e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 222 CB_Lyso_25 C_Lyso_26 1 0.000000e+00 3.539877e-05 ; 0.425679 -3.539877e-05 2.662453e-01 6.924776e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 223 CB_Lyso_25 O_Lyso_26 1 0.000000e+00 2.626402e-05 ; 0.415222 -2.626402e-05 2.661289e-02 3.241948e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 224 - CB_Lyso_25 CA_Lyso_32 1 0.000000e+00 4.193364e-05 ; 0.431731 -4.193364e-05 1.797975e-04 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 260 - CB_Lyso_25 CG_Lyso_32 1 0.000000e+00 3.783412e-05 ; 0.428046 -3.783412e-05 4.177575e-04 4.780050e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 262 + CB_Lyso_25 N_Lyso_27 1 0.000000e+00 3.350279e-06 ; 0.349749 -3.350279e-06 0.000000e+00 1.160187e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 225 + CB_Lyso_25 CA_Lyso_27 1 0.000000e+00 2.757751e-05 ; 0.416914 -2.757751e-05 0.000000e+00 1.580879e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 226 + CB_Lyso_25 CB_Lyso_27 1 0.000000e+00 2.995437e-05 ; 0.419796 -2.995437e-05 0.000000e+00 1.210123e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 227 + CB_Lyso_25 CG1_Lyso_27 1 0.000000e+00 2.175695e-05 ; 0.408758 -2.175695e-05 0.000000e+00 1.082112e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 228 + CB_Lyso_25 CG2_Lyso_27 1 0.000000e+00 1.483073e-05 ; 0.395910 -1.483073e-05 0.000000e+00 5.886810e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 229 + CB_Lyso_25 CD_Lyso_27 1 0.000000e+00 1.183250e-05 ; 0.388529 -1.183250e-05 0.000000e+00 6.249856e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 230 + CB_Lyso_25 C_Lyso_27 1 0.000000e+00 3.840421e-06 ; 0.353751 -3.840421e-06 0.000000e+00 2.894270e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 231 + CB_Lyso_25 O_Lyso_27 1 0.000000e+00 4.105178e-06 ; 0.355722 -4.105178e-06 0.000000e+00 3.600958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 232 + CB_Lyso_25 N_Lyso_28 1 0.000000e+00 2.618278e-06 ; 0.342637 -2.618278e-06 0.000000e+00 1.006905e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 233 + CB_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.578060e-05 ; 0.397964 -1.578060e-05 0.000000e+00 1.435603e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 234 + CB_Lyso_25 C_Lyso_28 1 0.000000e+00 7.180783e-06 ; 0.372690 -7.180783e-06 0.000000e+00 3.455475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 235 + CB_Lyso_25 O_Lyso_28 1 0.000000e+00 2.181951e-06 ; 0.337471 -2.181951e-06 0.000000e+00 2.471995e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 236 + CB_Lyso_25 CB_Lyso_29 1 0.000000e+00 3.374877e-05 ; 0.423989 -3.374877e-05 0.000000e+00 2.145162e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 239 + CB_Lyso_25 CG1_Lyso_29 1 0.000000e+00 1.741474e-05 ; 0.401245 -1.741474e-05 0.000000e+00 3.328610e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 240 + CB_Lyso_25 CG2_Lyso_29 1 0.000000e+00 1.201797e-05 ; 0.389033 -1.201797e-05 0.000000e+00 1.912057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 241 + CB_Lyso_25 CD_Lyso_29 1 0.000000e+00 1.354910e-05 ; 0.392940 -1.354910e-05 0.000000e+00 4.561990e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 242 CB_Lyso_25 CD1_Lyso_32 1 5.606480e-03 7.417910e-05 ; 0.486331 1.059349e-01 1.106431e-02 6.665850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 263 CB_Lyso_25 CD2_Lyso_32 1 5.606480e-03 7.417910e-05 ; 0.486331 1.059349e-01 1.106431e-02 6.665850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 264 CB_Lyso_25 N_Lyso_33 1 5.639225e-03 4.278263e-05 ; 0.443276 1.858281e-01 5.147425e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 267 @@ -21464,38 +23033,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_25 C_Lyso_34 1 8.887269e-03 6.605224e-05 ; 0.441760 2.989435e-01 4.538289e-01 2.497500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 280 CB_Lyso_25 O_Lyso_34 1 2.467743e-03 4.589156e-06 ; 0.350676 3.317470e-01 8.531581e-01 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 281 CB_Lyso_25 CA_Lyso_35 1 1.091519e-02 2.614679e-04 ; 0.536905 1.139160e-01 1.290096e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 283 - CB_Lyso_25 CA_Lyso_36 1 0.000000e+00 3.696981e-05 ; 0.427222 -3.696981e-05 4.990200e-04 2.513250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 292 - CB_Lyso_25 C_Lyso_36 1 0.000000e+00 7.089643e-06 ; 0.372293 -7.089643e-06 6.601400e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 295 CB_Lyso_25 O_Lyso_36 1 2.311430e-03 8.363384e-06 ; 0.391817 1.597053e-01 3.113739e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 296 - CB_Lyso_25 CB_Lyso_37 1 0.000000e+00 1.577295e-05 ; 0.397948 -1.577295e-05 5.001125e-04 2.641000e-05 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 208 299 - CB_Lyso_25 CA_Lyso_38 1 0.000000e+00 4.848549e-05 ; 0.436986 -4.848549e-05 4.673250e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 305 CB_Lyso_25 O_Lyso_38 1 2.216818e-03 1.212333e-05 ; 0.419742 1.013393e-01 1.012790e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 208 309 CB_Lyso_25 CA_Lyso_39 1 2.246799e-02 4.415355e-04 ; 0.519478 2.858267e-01 3.525943e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 311 - CB_Lyso_25 CB_Lyso_39 1 0.000000e+00 1.891951e-05 ; 0.404026 -1.891951e-05 3.296550e-04 5.277500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 208 312 CB_Lyso_25 CG_Lyso_39 1 1.269178e-02 2.703546e-04 ; 0.526504 1.489538e-01 2.531815e-02 3.100000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 313 CB_Lyso_25 CD1_Lyso_39 1 4.101231e-03 3.306113e-05 ; 0.447783 1.271894e-01 1.665511e-02 3.192500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 314 CB_Lyso_25 CD2_Lyso_39 1 4.101231e-03 3.306113e-05 ; 0.447783 1.271894e-01 1.665511e-02 3.192500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 315 - CB_Lyso_25 N_Lyso_42 1 0.000000e+00 3.969791e-06 ; 0.354729 -3.969791e-06 8.543025e-04 2.025000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 208 331 CB_Lyso_25 CA_Lyso_42 1 9.965577e-03 7.302406e-05 ; 0.440718 3.400000e-01 1.000000e+00 5.042500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 208 332 CB_Lyso_25 CB_Lyso_42 1 1.401585e-03 1.444443e-06 ; 0.317819 3.399998e-01 9.999958e-01 9.998000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 208 333 - CB_Lyso_25 C_Lyso_42 1 0.000000e+00 7.285033e-06 ; 0.373138 -7.285033e-06 5.394925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 208 334 CG_Lyso_25 OH_Lyso_25 1 0.000000e+00 1.325634e-06 ; 0.323744 -1.325634e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 209 215 CG_Lyso_25 O_Lyso_25 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.392112e-01 6.949775e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 217 CG_Lyso_25 N_Lyso_26 1 0.000000e+00 2.954538e-05 ; 0.419315 -2.954538e-05 8.682906e-01 8.029264e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 218 CG_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 9.119502e-03 4.433667e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 219 - CG_Lyso_25 CA_Lyso_33 1 0.000000e+00 2.318384e-05 ; 0.410928 -2.318384e-05 8.972500e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 268 + CG_Lyso_25 CB_Lyso_26 1 0.000000e+00 9.690945e-06 ; 0.382118 -9.690945e-06 0.000000e+00 1.037592e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 220 + CG_Lyso_25 OG1_Lyso_26 1 0.000000e+00 5.400485e-07 ; 0.300402 -5.400485e-07 0.000000e+00 1.366151e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 209 221 + CG_Lyso_25 CG2_Lyso_26 1 0.000000e+00 2.688019e-06 ; 0.343389 -2.688019e-06 0.000000e+00 2.395450e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 222 + CG_Lyso_25 C_Lyso_26 1 0.000000e+00 2.055618e-06 ; 0.335798 -2.055618e-06 0.000000e+00 1.408492e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 223 + CG_Lyso_25 O_Lyso_26 1 0.000000e+00 8.374830e-07 ; 0.311588 -8.374830e-07 0.000000e+00 1.365007e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 224 + CG_Lyso_25 N_Lyso_27 1 0.000000e+00 1.777907e-06 ; 0.331761 -1.777907e-06 0.000000e+00 4.643620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 225 + CG_Lyso_25 CA_Lyso_27 1 0.000000e+00 5.810287e-06 ; 0.366170 -5.810287e-06 0.000000e+00 1.727305e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 226 + CG_Lyso_25 CB_Lyso_27 1 0.000000e+00 6.398509e-06 ; 0.369125 -6.398509e-06 0.000000e+00 1.998119e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 227 + CG_Lyso_25 CG1_Lyso_27 1 0.000000e+00 3.935090e-06 ; 0.354470 -3.935090e-06 0.000000e+00 2.981681e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 228 + CG_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.529725e-06 ; 0.341656 -2.529725e-06 0.000000e+00 1.666485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 229 + CG_Lyso_25 CD_Lyso_27 1 0.000000e+00 2.645198e-06 ; 0.342929 -2.645198e-06 0.000000e+00 1.740074e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 230 + CG_Lyso_25 O_Lyso_27 1 0.000000e+00 9.821175e-07 ; 0.315753 -9.821175e-07 0.000000e+00 4.918227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 232 + CG_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.964435e-06 ; 0.371741 -6.964435e-06 0.000000e+00 2.763475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 234 + CG_Lyso_25 CD_Lyso_29 1 0.000000e+00 4.871109e-06 ; 0.360830 -4.871109e-06 0.000000e+00 1.761167e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 242 CG_Lyso_25 CB_Lyso_33 1 6.091051e-03 6.155395e-05 ; 0.464973 1.506845e-01 2.617554e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 209 269 CG_Lyso_25 CD1_Lyso_33 1 4.354799e-03 3.776572e-05 ; 0.453268 1.255389e-01 1.613447e-02 2.737000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 271 CG_Lyso_25 CD2_Lyso_33 1 4.354799e-03 3.776572e-05 ; 0.453268 1.255389e-01 1.613447e-02 2.737000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 272 - CG_Lyso_25 N_Lyso_34 1 0.000000e+00 2.554565e-06 ; 0.341935 -2.554565e-06 1.538750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 209 275 CG_Lyso_25 CB_Lyso_34 1 4.691145e-03 6.929431e-05 ; 0.495340 7.939627e-02 6.639600e-03 1.280050e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 277 CG_Lyso_25 CG2_Lyso_34 1 7.165348e-03 4.404492e-05 ; 0.427999 2.914196e-01 3.926586e-01 3.570450e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 279 - CG_Lyso_25 C_Lyso_34 1 0.000000e+00 3.557677e-06 ; 0.351504 -3.557677e-06 1.287975e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 280 CG_Lyso_25 O_Lyso_34 1 2.321923e-03 6.898587e-06 ; 0.379157 1.953779e-01 6.185817e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 281 - CG_Lyso_25 C_Lyso_36 1 0.000000e+00 5.480398e-06 ; 0.364391 -5.480398e-06 1.017500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 295 CG_Lyso_25 O_Lyso_36 1 2.530049e-03 8.810964e-06 ; 0.389328 1.816246e-01 4.747457e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 296 CG_Lyso_25 CA_Lyso_37 1 3.984033e-03 4.673367e-05 ; 0.476670 8.490943e-02 7.382700e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 298 - CG_Lyso_25 CB_Lyso_37 1 0.000000e+00 6.472277e-06 ; 0.369478 -6.472277e-06 4.993675e-04 2.499500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 209 299 CG_Lyso_25 CA_Lyso_38 1 5.960484e-03 9.050943e-05 ; 0.497625 9.813167e-02 9.521670e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 305 CG_Lyso_25 C_Lyso_38 1 4.790803e-03 2.933198e-05 ; 0.427716 1.956209e-01 6.214807e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 209 308 CG_Lyso_25 O_Lyso_38 1 2.605165e-03 8.989540e-06 ; 0.388732 1.887439e-01 5.444489e-02 2.175000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 209 309 @@ -21508,22 +23079,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_25 CA_Lyso_42 1 1.267532e-02 1.196598e-04 ; 0.459725 3.356676e-01 9.200138e-01 5.001250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 209 332 CG_Lyso_25 CB_Lyso_42 1 1.656608e-03 2.017905e-06 ; 0.326799 3.400000e-01 1.000000e+00 7.560500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 209 333 CD1_Lyso_25 C_Lyso_25 1 0.000000e+00 3.660587e-05 ; 0.426870 -3.660587e-05 9.999254e-01 8.926438e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 216 - CD1_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.391999e-01 3.487473e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 218 - CD1_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.218205e-04 ; 0.496021 -2.218205e-04 1.883671e-02 2.725113e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 219 - CD1_Lyso_25 CB_Lyso_33 1 0.000000e+00 1.065632e-05 ; 0.385154 -1.065632e-05 1.658250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 269 - CD1_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.194689e-05 ; 0.409054 -2.194689e-05 1.668000e-05 2.067100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 270 - CD1_Lyso_25 N_Lyso_34 1 0.000000e+00 1.923539e-06 ; 0.333945 -1.923539e-06 2.377000e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 275 + CD1_Lyso_25 O_Lyso_25 1 0.000000e+00 3.569941e-06 ; 0.351605 -3.569941e-06 0.000000e+00 2.592188e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 217 + CD1_Lyso_25 N_Lyso_26 1 0.000000e+00 4.622443e-06 ; 0.359258 -4.622443e-06 0.000000e+00 3.511931e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 218 + CD1_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.502243e-05 ; 0.396334 -1.502243e-05 0.000000e+00 2.749208e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 219 + CD1_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.082418e-05 ; 0.385656 -1.082418e-05 0.000000e+00 9.375035e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 220 + CD1_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.304812e-06 ; 0.323317 -1.304812e-06 0.000000e+00 2.692416e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 210 221 + CD1_Lyso_25 CG2_Lyso_26 1 0.000000e+00 4.770623e-06 ; 0.360203 -4.770623e-06 0.000000e+00 2.851814e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 222 + CD1_Lyso_25 C_Lyso_26 1 0.000000e+00 2.410378e-06 ; 0.340283 -2.410378e-06 0.000000e+00 1.202599e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 223 + CD1_Lyso_25 O_Lyso_26 1 0.000000e+00 2.217592e-06 ; 0.337927 -2.217592e-06 0.000000e+00 1.311663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 224 + CD1_Lyso_25 N_Lyso_27 1 0.000000e+00 8.003134e-07 ; 0.310412 -8.003134e-07 0.000000e+00 1.402500e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 225 + CD1_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.203914e-06 ; 0.380479 -9.203914e-06 0.000000e+00 5.000779e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 226 + CD1_Lyso_25 CB_Lyso_27 1 0.000000e+00 9.721107e-06 ; 0.382217 -9.721107e-06 0.000000e+00 3.233201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 227 + CD1_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.164828e-06 ; 0.372621 -7.164828e-06 0.000000e+00 3.207032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 228 + CD1_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.393504e-06 ; 0.369101 -6.393504e-06 0.000000e+00 2.075282e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 229 + CD1_Lyso_25 CD_Lyso_27 1 0.000000e+00 5.834429e-06 ; 0.366297 -5.834429e-06 0.000000e+00 2.601604e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 230 + CD1_Lyso_25 C_Lyso_27 1 0.000000e+00 2.798268e-06 ; 0.344541 -2.798268e-06 0.000000e+00 2.382247e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 231 + CD1_Lyso_25 O_Lyso_27 1 0.000000e+00 9.762008e-07 ; 0.315594 -9.762008e-07 0.000000e+00 4.693307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 232 + CD1_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.894824e-06 ; 0.371430 -6.894824e-06 0.000000e+00 2.571750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 210 234 + CD1_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.201817e-06 ; 0.362810 -5.201817e-06 0.000000e+00 2.783712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 242 CD1_Lyso_25 CA_Lyso_34 1 9.977442e-03 1.338954e-04 ; 0.487481 1.858715e-01 5.151718e-02 4.080250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 276 CD1_Lyso_25 CB_Lyso_34 1 1.279507e-02 1.622146e-04 ; 0.482882 2.523104e-01 1.850036e-01 2.905250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 277 CD1_Lyso_25 OG1_Lyso_34 1 3.797361e-04 4.784384e-07 ; 0.328643 7.534902e-02 6.142132e-03 8.382500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 210 278 CD1_Lyso_25 CG2_Lyso_34 1 3.791955e-03 1.114031e-05 ; 0.378448 3.226778e-01 7.165377e-01 3.479650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 279 CD1_Lyso_25 C_Lyso_34 1 3.487501e-03 2.093636e-05 ; 0.426316 1.452337e-01 2.356913e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 280 CD1_Lyso_25 O_Lyso_34 1 1.922397e-03 3.779314e-06 ; 0.353939 2.444630e-01 1.590744e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 281 - CD1_Lyso_25 C_Lyso_35 1 0.000000e+00 3.039823e-06 ; 0.346926 -3.039823e-06 4.744025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 289 CD1_Lyso_25 CA_Lyso_36 1 1.334741e-02 1.855967e-04 ; 0.490376 2.399739e-01 1.459099e-01 3.650000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 292 CD1_Lyso_25 C_Lyso_36 1 6.135221e-03 3.073528e-05 ; 0.413651 3.061704e-01 5.215392e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 295 CD1_Lyso_25 O_Lyso_36 1 1.084941e-03 8.726047e-07 ; 0.304955 3.372366e-01 9.482145e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 296 - CD1_Lyso_25 N_Lyso_37 1 0.000000e+00 1.644409e-06 ; 0.329610 -1.644409e-06 7.978350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 297 CD1_Lyso_25 CA_Lyso_37 1 1.008465e-02 7.577600e-05 ; 0.442566 3.355292e-01 9.175666e-01 2.523000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 298 CD1_Lyso_25 C_Lyso_37 1 6.012237e-03 2.798594e-05 ; 0.408618 3.229031e-01 7.196507e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 302 CD1_Lyso_25 O_Lyso_37 1 2.696022e-03 6.634394e-06 ; 0.367434 2.738960e-01 2.802660e-01 1.000000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 303 @@ -21538,27 +23120,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_25 CD1_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 314 CD1_Lyso_25 CD2_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 315 CD1_Lyso_25 C_Lyso_39 1 2.612595e-03 1.709108e-05 ; 0.432464 9.984231e-02 9.840312e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 210 316 - CD1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.338788e-06 ; 0.324011 -1.338788e-06 2.511500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 210 317 CD1_Lyso_25 N_Lyso_42 1 2.888001e-03 1.470276e-05 ; 0.414763 1.418195e-01 2.207043e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 210 331 CD1_Lyso_25 CA_Lyso_42 1 1.001423e-02 7.441819e-05 ; 0.441750 3.368963e-01 9.420259e-01 7.495000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 210 332 CD1_Lyso_25 CB_Lyso_42 1 1.427334e-03 1.498077e-06 ; 0.318788 3.399828e-01 9.996682e-01 7.502750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 210 333 CD2_Lyso_25 C_Lyso_25 1 0.000000e+00 3.660587e-05 ; 0.426870 -3.660587e-05 9.999254e-01 8.926438e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 216 - CD2_Lyso_25 N_Lyso_26 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.391999e-01 3.487473e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 218 - CD2_Lyso_25 CA_Lyso_26 1 0.000000e+00 2.218205e-04 ; 0.496021 -2.218205e-04 1.883671e-02 2.725113e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 219 - CD2_Lyso_25 CB_Lyso_33 1 0.000000e+00 1.065632e-05 ; 0.385154 -1.065632e-05 1.658250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 269 - CD2_Lyso_25 CG_Lyso_33 1 0.000000e+00 2.194689e-05 ; 0.409054 -2.194689e-05 1.668000e-05 2.067100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 270 - CD2_Lyso_25 N_Lyso_34 1 0.000000e+00 1.923539e-06 ; 0.333945 -1.923539e-06 2.377000e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 275 + CD2_Lyso_25 O_Lyso_25 1 0.000000e+00 3.569941e-06 ; 0.351605 -3.569941e-06 0.000000e+00 2.592188e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 217 + CD2_Lyso_25 N_Lyso_26 1 0.000000e+00 4.622443e-06 ; 0.359258 -4.622443e-06 0.000000e+00 3.511931e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 218 + CD2_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.502243e-05 ; 0.396334 -1.502243e-05 0.000000e+00 2.749208e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 219 + CD2_Lyso_25 CB_Lyso_26 1 0.000000e+00 1.082418e-05 ; 0.385656 -1.082418e-05 0.000000e+00 9.375035e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 220 + CD2_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.304812e-06 ; 0.323317 -1.304812e-06 0.000000e+00 2.692416e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 211 221 + CD2_Lyso_25 CG2_Lyso_26 1 0.000000e+00 4.770623e-06 ; 0.360203 -4.770623e-06 0.000000e+00 2.851814e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 222 + CD2_Lyso_25 C_Lyso_26 1 0.000000e+00 2.410378e-06 ; 0.340283 -2.410378e-06 0.000000e+00 1.202599e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 223 + CD2_Lyso_25 O_Lyso_26 1 0.000000e+00 2.217592e-06 ; 0.337927 -2.217592e-06 0.000000e+00 1.311663e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 224 + CD2_Lyso_25 N_Lyso_27 1 0.000000e+00 8.003134e-07 ; 0.310412 -8.003134e-07 0.000000e+00 1.402500e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 225 + CD2_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.203914e-06 ; 0.380479 -9.203914e-06 0.000000e+00 5.000779e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 226 + CD2_Lyso_25 CB_Lyso_27 1 0.000000e+00 9.721107e-06 ; 0.382217 -9.721107e-06 0.000000e+00 3.233201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 227 + CD2_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.164828e-06 ; 0.372621 -7.164828e-06 0.000000e+00 3.207032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 228 + CD2_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.393504e-06 ; 0.369101 -6.393504e-06 0.000000e+00 2.075282e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 229 + CD2_Lyso_25 CD_Lyso_27 1 0.000000e+00 5.834429e-06 ; 0.366297 -5.834429e-06 0.000000e+00 2.601604e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 230 + CD2_Lyso_25 C_Lyso_27 1 0.000000e+00 2.798268e-06 ; 0.344541 -2.798268e-06 0.000000e+00 2.382247e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 231 + CD2_Lyso_25 O_Lyso_27 1 0.000000e+00 9.762008e-07 ; 0.315594 -9.762008e-07 0.000000e+00 4.693307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 232 + CD2_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.894824e-06 ; 0.371430 -6.894824e-06 0.000000e+00 2.571750e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 211 234 + CD2_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.201817e-06 ; 0.362810 -5.201817e-06 0.000000e+00 2.783712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 242 CD2_Lyso_25 CA_Lyso_34 1 9.977442e-03 1.338954e-04 ; 0.487481 1.858715e-01 5.151718e-02 4.080250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 276 CD2_Lyso_25 CB_Lyso_34 1 1.279507e-02 1.622146e-04 ; 0.482882 2.523104e-01 1.850036e-01 2.905250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 277 CD2_Lyso_25 OG1_Lyso_34 1 3.797361e-04 4.784384e-07 ; 0.328643 7.534902e-02 6.142132e-03 8.382500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 211 278 CD2_Lyso_25 CG2_Lyso_34 1 3.791955e-03 1.114031e-05 ; 0.378448 3.226778e-01 7.165377e-01 3.479650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 279 CD2_Lyso_25 C_Lyso_34 1 3.487501e-03 2.093636e-05 ; 0.426316 1.452337e-01 2.356913e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 280 CD2_Lyso_25 O_Lyso_34 1 1.922397e-03 3.779314e-06 ; 0.353939 2.444630e-01 1.590744e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 281 - CD2_Lyso_25 C_Lyso_35 1 0.000000e+00 3.039823e-06 ; 0.346926 -3.039823e-06 4.744025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 289 CD2_Lyso_25 CA_Lyso_36 1 1.334741e-02 1.855967e-04 ; 0.490376 2.399739e-01 1.459099e-01 3.650000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 292 CD2_Lyso_25 C_Lyso_36 1 6.135221e-03 3.073528e-05 ; 0.413651 3.061704e-01 5.215392e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 295 CD2_Lyso_25 O_Lyso_36 1 1.084941e-03 8.726047e-07 ; 0.304955 3.372366e-01 9.482145e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 296 - CD2_Lyso_25 N_Lyso_37 1 0.000000e+00 1.644409e-06 ; 0.329610 -1.644409e-06 7.978350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 297 CD2_Lyso_25 CA_Lyso_37 1 1.008465e-02 7.577600e-05 ; 0.442566 3.355292e-01 9.175666e-01 2.523000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 298 CD2_Lyso_25 C_Lyso_37 1 6.012237e-03 2.798594e-05 ; 0.408618 3.229031e-01 7.196507e-01 2.497250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 302 CD2_Lyso_25 O_Lyso_37 1 2.696022e-03 6.634394e-06 ; 0.367434 2.738960e-01 2.802660e-01 1.000000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 303 @@ -21573,22 +23165,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_25 CD1_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 314 CD2_Lyso_25 CD2_Lyso_39 1 1.394314e-03 2.598485e-06 ; 0.350800 1.870428e-01 5.269159e-02 2.492750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 315 CD2_Lyso_25 C_Lyso_39 1 2.612595e-03 1.709108e-05 ; 0.432464 9.984231e-02 9.840312e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 211 316 - CD2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.338788e-06 ; 0.324011 -1.338788e-06 2.511500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 211 317 CD2_Lyso_25 N_Lyso_42 1 2.888001e-03 1.470276e-05 ; 0.414763 1.418195e-01 2.207043e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 211 331 CD2_Lyso_25 CA_Lyso_42 1 1.001423e-02 7.441819e-05 ; 0.441750 3.368963e-01 9.420259e-01 7.495000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 211 332 CD2_Lyso_25 CB_Lyso_42 1 1.427334e-03 1.498077e-06 ; 0.318788 3.399828e-01 9.996682e-01 7.502750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 211 333 - CE1_Lyso_25 CA_Lyso_34 1 0.000000e+00 2.496998e-05 ; 0.413477 -2.496998e-05 3.665000e-06 8.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 276 - CE1_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.427340e-05 ; 0.394649 -1.427340e-05 7.810925e-04 4.094600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 277 - CE1_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.167264e-06 ; 0.320330 -1.167264e-06 1.246442e-03 1.521550e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 212 278 + CE1_Lyso_25 C_Lyso_25 1 0.000000e+00 2.223391e-06 ; 0.338001 -2.223391e-06 0.000000e+00 2.034000e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 216 + CE1_Lyso_25 O_Lyso_25 1 0.000000e+00 6.716372e-07 ; 0.305911 -6.716372e-07 0.000000e+00 6.405438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 217 + CE1_Lyso_25 N_Lyso_26 1 0.000000e+00 1.143376e-06 ; 0.319778 -1.143376e-06 0.000000e+00 8.247967e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 218 + CE1_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.001720e-05 ; 0.383174 -1.001720e-05 0.000000e+00 1.051954e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 219 + CE1_Lyso_25 CB_Lyso_26 1 0.000000e+00 8.631352e-06 ; 0.378448 -8.631352e-06 0.000000e+00 4.019528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 220 + CE1_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.034499e-06 ; 0.317123 -1.034499e-06 0.000000e+00 1.946466e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 212 221 + CE1_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.753600e-06 ; 0.353078 -3.753600e-06 0.000000e+00 1.627351e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 222 + CE1_Lyso_25 C_Lyso_26 1 0.000000e+00 1.828362e-06 ; 0.332536 -1.828362e-06 0.000000e+00 5.298892e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 223 + CE1_Lyso_25 O_Lyso_26 1 0.000000e+00 1.686725e-06 ; 0.330309 -1.686725e-06 0.000000e+00 9.485119e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 224 + CE1_Lyso_25 N_Lyso_27 1 0.000000e+00 1.741194e-06 ; 0.331185 -1.741194e-06 0.000000e+00 3.959945e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 225 + CE1_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.471030e-06 ; 0.381387 -9.471030e-06 0.000000e+00 3.855809e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 226 + CE1_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.092924e-05 ; 0.385966 -1.092924e-05 0.000000e+00 2.320796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 227 + CE1_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.136323e-06 ; 0.372497 -7.136323e-06 0.000000e+00 2.087752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 228 + CE1_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.118100e-06 ; 0.367749 -6.118100e-06 0.000000e+00 1.593852e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 229 + CE1_Lyso_25 CD_Lyso_27 1 0.000000e+00 6.044245e-06 ; 0.367377 -6.044245e-06 0.000000e+00 2.133485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 230 + CE1_Lyso_25 C_Lyso_27 1 0.000000e+00 2.655331e-06 ; 0.343039 -2.655331e-06 0.000000e+00 1.662242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 231 + CE1_Lyso_25 O_Lyso_27 1 0.000000e+00 9.224038e-07 ; 0.314106 -9.224038e-07 0.000000e+00 3.066427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 232 + CE1_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.860672e-06 ; 0.371276 -6.860672e-06 0.000000e+00 2.482608e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 234 + CE1_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.682899e-06 ; 0.370465 -6.682899e-06 0.000000e+00 2.066145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 212 240 + CE1_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.337532e-06 ; 0.363590 -5.337532e-06 0.000000e+00 3.359055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 242 CE1_Lyso_25 CG2_Lyso_34 1 6.318051e-03 4.202697e-05 ; 0.433668 2.374533e-01 1.390017e-01 3.861175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 279 - CE1_Lyso_25 O_Lyso_34 1 0.000000e+00 1.081303e-06 ; 0.318294 -1.081303e-06 1.925975e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 281 CE1_Lyso_25 CA_Lyso_36 1 1.224046e-02 1.730968e-04 ; 0.491755 2.163947e-01 9.269027e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 292 CE1_Lyso_25 C_Lyso_36 1 4.629882e-03 1.822542e-05 ; 0.397360 2.940372e-01 4.129428e-01 2.286000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 295 CE1_Lyso_25 O_Lyso_36 1 9.396376e-04 6.797932e-07 ; 0.299619 3.247013e-01 7.449873e-01 2.499750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 296 CE1_Lyso_25 N_Lyso_37 1 4.111828e-03 1.983546e-05 ; 0.411056 2.130923e-01 8.698324e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 297 CE1_Lyso_25 CA_Lyso_37 1 4.637901e-03 1.586197e-05 ; 0.388156 3.390205e-01 9.813282e-01 8.768250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 298 CE1_Lyso_25 CB_Lyso_37 1 4.392059e-03 2.712134e-05 ; 0.428325 1.778137e-01 4.411778e-02 1.007175e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 212 299 - CE1_Lyso_25 CG_Lyso_37 1 0.000000e+00 7.704349e-06 ; 0.374882 -7.704349e-06 1.174700e-04 1.743450e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 212 300 CE1_Lyso_25 C_Lyso_37 1 1.925929e-03 2.741134e-06 ; 0.335389 3.382909e-01 9.676479e-01 2.501500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 302 CE1_Lyso_25 O_Lyso_37 1 8.599266e-04 5.679315e-07 ; 0.295102 3.255119e-01 7.566994e-01 5.406000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 303 CE1_Lyso_25 N_Lyso_38 1 2.575828e-03 5.017977e-06 ; 0.353402 3.305560e-01 8.338281e-01 4.011500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 304 @@ -21603,22 +23209,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_25 CD1_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 314 CE1_Lyso_25 CD2_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 315 CE1_Lyso_25 C_Lyso_39 1 5.989153e-03 3.876474e-05 ; 0.431697 2.313310e-01 1.235539e-01 5.225000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 212 316 - CE1_Lyso_25 O_Lyso_39 1 0.000000e+00 1.060416e-06 ; 0.317777 -1.060416e-06 2.272050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 212 317 - CE1_Lyso_25 N_Lyso_42 1 0.000000e+00 1.706914e-06 ; 0.330637 -1.706914e-06 6.083500e-04 2.067250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 212 331 CE1_Lyso_25 CA_Lyso_42 1 1.380602e-02 1.719885e-04 ; 0.481473 2.770625e-01 2.978743e-01 3.147500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 212 332 CE1_Lyso_25 CB_Lyso_42 1 4.222684e-03 1.329858e-05 ; 0.382857 3.352060e-01 9.118772e-01 7.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 212 333 - CE2_Lyso_25 CA_Lyso_34 1 0.000000e+00 2.496998e-05 ; 0.413477 -2.496998e-05 3.665000e-06 8.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 276 - CE2_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.427340e-05 ; 0.394649 -1.427340e-05 7.810925e-04 4.094600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 277 - CE2_Lyso_25 OG1_Lyso_34 1 0.000000e+00 1.167264e-06 ; 0.320330 -1.167264e-06 1.246442e-03 1.521550e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 213 278 + CE2_Lyso_25 C_Lyso_25 1 0.000000e+00 2.223391e-06 ; 0.338001 -2.223391e-06 0.000000e+00 2.034000e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 216 + CE2_Lyso_25 O_Lyso_25 1 0.000000e+00 6.716372e-07 ; 0.305911 -6.716372e-07 0.000000e+00 6.405438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 217 + CE2_Lyso_25 N_Lyso_26 1 0.000000e+00 1.143376e-06 ; 0.319778 -1.143376e-06 0.000000e+00 8.247967e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 218 + CE2_Lyso_25 CA_Lyso_26 1 0.000000e+00 1.001720e-05 ; 0.383174 -1.001720e-05 0.000000e+00 1.051954e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 219 + CE2_Lyso_25 CB_Lyso_26 1 0.000000e+00 8.631352e-06 ; 0.378448 -8.631352e-06 0.000000e+00 4.019528e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 220 + CE2_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.034499e-06 ; 0.317123 -1.034499e-06 0.000000e+00 1.946466e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 213 221 + CE2_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.753600e-06 ; 0.353078 -3.753600e-06 0.000000e+00 1.627351e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 222 + CE2_Lyso_25 C_Lyso_26 1 0.000000e+00 1.828362e-06 ; 0.332536 -1.828362e-06 0.000000e+00 5.298892e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 223 + CE2_Lyso_25 O_Lyso_26 1 0.000000e+00 1.686725e-06 ; 0.330309 -1.686725e-06 0.000000e+00 9.485119e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 224 + CE2_Lyso_25 N_Lyso_27 1 0.000000e+00 1.741194e-06 ; 0.331185 -1.741194e-06 0.000000e+00 3.959945e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 225 + CE2_Lyso_25 CA_Lyso_27 1 0.000000e+00 9.471030e-06 ; 0.381387 -9.471030e-06 0.000000e+00 3.855809e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 226 + CE2_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.092924e-05 ; 0.385966 -1.092924e-05 0.000000e+00 2.320796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 227 + CE2_Lyso_25 CG1_Lyso_27 1 0.000000e+00 7.136323e-06 ; 0.372497 -7.136323e-06 0.000000e+00 2.087752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 228 + CE2_Lyso_25 CG2_Lyso_27 1 0.000000e+00 6.118100e-06 ; 0.367749 -6.118100e-06 0.000000e+00 1.593852e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 229 + CE2_Lyso_25 CD_Lyso_27 1 0.000000e+00 6.044245e-06 ; 0.367377 -6.044245e-06 0.000000e+00 2.133485e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 230 + CE2_Lyso_25 C_Lyso_27 1 0.000000e+00 2.655331e-06 ; 0.343039 -2.655331e-06 0.000000e+00 1.662242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 231 + CE2_Lyso_25 O_Lyso_27 1 0.000000e+00 9.224038e-07 ; 0.314106 -9.224038e-07 0.000000e+00 3.066427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 232 + CE2_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.860672e-06 ; 0.371276 -6.860672e-06 0.000000e+00 2.482608e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 234 + CE2_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.682899e-06 ; 0.370465 -6.682899e-06 0.000000e+00 2.066145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 213 240 + CE2_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.337532e-06 ; 0.363590 -5.337532e-06 0.000000e+00 3.359055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 242 CE2_Lyso_25 CG2_Lyso_34 1 6.318051e-03 4.202697e-05 ; 0.433668 2.374533e-01 1.390017e-01 3.861175e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 279 - CE2_Lyso_25 O_Lyso_34 1 0.000000e+00 1.081303e-06 ; 0.318294 -1.081303e-06 1.925975e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 281 CE2_Lyso_25 CA_Lyso_36 1 1.224046e-02 1.730968e-04 ; 0.491755 2.163947e-01 9.269027e-02 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 292 CE2_Lyso_25 C_Lyso_36 1 4.629882e-03 1.822542e-05 ; 0.397360 2.940372e-01 4.129428e-01 2.286000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 295 CE2_Lyso_25 O_Lyso_36 1 9.396376e-04 6.797932e-07 ; 0.299619 3.247013e-01 7.449873e-01 2.499750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 296 CE2_Lyso_25 N_Lyso_37 1 4.111828e-03 1.983546e-05 ; 0.411056 2.130923e-01 8.698324e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 297 CE2_Lyso_25 CA_Lyso_37 1 4.637901e-03 1.586197e-05 ; 0.388156 3.390205e-01 9.813282e-01 8.768250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 298 CE2_Lyso_25 CB_Lyso_37 1 4.392059e-03 2.712134e-05 ; 0.428325 1.778137e-01 4.411778e-02 1.007175e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 213 299 - CE2_Lyso_25 CG_Lyso_37 1 0.000000e+00 7.704349e-06 ; 0.374882 -7.704349e-06 1.174700e-04 1.743450e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 213 300 CE2_Lyso_25 C_Lyso_37 1 1.925929e-03 2.741134e-06 ; 0.335389 3.382909e-01 9.676479e-01 2.501500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 302 CE2_Lyso_25 O_Lyso_37 1 8.599266e-04 5.679315e-07 ; 0.295102 3.255119e-01 7.566994e-01 5.406000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 303 CE2_Lyso_25 N_Lyso_38 1 2.575828e-03 5.017977e-06 ; 0.353402 3.305560e-01 8.338281e-01 4.011500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 304 @@ -21633,19 +23252,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_25 CD1_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 314 CE2_Lyso_25 CD2_Lyso_39 1 1.534968e-03 1.736150e-06 ; 0.322786 3.392747e-01 9.861395e-01 1.243575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 315 CE2_Lyso_25 C_Lyso_39 1 5.989153e-03 3.876474e-05 ; 0.431697 2.313310e-01 1.235539e-01 5.225000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 213 316 - CE2_Lyso_25 O_Lyso_39 1 0.000000e+00 1.060416e-06 ; 0.317777 -1.060416e-06 2.272050e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 213 317 - CE2_Lyso_25 N_Lyso_42 1 0.000000e+00 1.706914e-06 ; 0.330637 -1.706914e-06 6.083500e-04 2.067250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 213 331 CE2_Lyso_25 CA_Lyso_42 1 1.380602e-02 1.719885e-04 ; 0.481473 2.770625e-01 2.978743e-01 3.147500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 213 332 CE2_Lyso_25 CB_Lyso_42 1 4.222684e-03 1.329858e-05 ; 0.382857 3.352060e-01 9.118772e-01 7.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 213 333 - CZ_Lyso_25 CG2_Lyso_34 1 0.000000e+00 6.894339e-06 ; 0.371428 -6.894339e-06 7.162750e-05 3.842000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 279 - CZ_Lyso_25 C_Lyso_36 1 0.000000e+00 3.223517e-06 ; 0.348627 -3.223517e-06 2.987375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 295 + CZ_Lyso_25 C_Lyso_25 1 0.000000e+00 1.214312e-06 ; 0.321386 -1.214312e-06 0.000000e+00 2.192418e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 216 + CZ_Lyso_25 O_Lyso_25 1 0.000000e+00 3.648132e-07 ; 0.290741 -3.648132e-07 0.000000e+00 1.397037e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 217 + CZ_Lyso_25 N_Lyso_26 1 0.000000e+00 6.003346e-07 ; 0.303063 -6.003346e-07 0.000000e+00 1.298040e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 218 + CZ_Lyso_25 CA_Lyso_26 1 0.000000e+00 7.302105e-06 ; 0.373211 -7.302105e-06 0.000000e+00 3.566929e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 219 + CZ_Lyso_25 CB_Lyso_26 1 0.000000e+00 6.404925e-06 ; 0.369156 -6.404925e-06 0.000000e+00 1.784585e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 220 + CZ_Lyso_25 OG1_Lyso_26 1 0.000000e+00 1.138096e-06 ; 0.319655 -1.138096e-06 0.000000e+00 1.032638e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 214 221 + CZ_Lyso_25 CG2_Lyso_26 1 0.000000e+00 3.315922e-06 ; 0.349449 -3.315922e-06 0.000000e+00 9.759747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 222 + CZ_Lyso_25 C_Lyso_26 1 0.000000e+00 1.272107e-06 ; 0.322634 -1.272107e-06 0.000000e+00 2.002941e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 223 + CZ_Lyso_25 O_Lyso_26 1 0.000000e+00 9.581001e-07 ; 0.315102 -9.581001e-07 0.000000e+00 6.487126e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 224 + CZ_Lyso_25 CA_Lyso_27 1 0.000000e+00 7.263269e-06 ; 0.373045 -7.263269e-06 0.000000e+00 2.081109e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 226 + CZ_Lyso_25 CB_Lyso_27 1 0.000000e+00 7.030726e-06 ; 0.372035 -7.030726e-06 0.000000e+00 1.193805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 227 + CZ_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.369014e-06 ; 0.357573 -4.369014e-06 0.000000e+00 1.179690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 228 + CZ_Lyso_25 CG2_Lyso_27 1 0.000000e+00 3.209421e-06 ; 0.348500 -3.209421e-06 0.000000e+00 1.036939e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 229 + CZ_Lyso_25 CD_Lyso_27 1 0.000000e+00 4.637583e-06 ; 0.359356 -4.637583e-06 0.000000e+00 1.329498e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 230 + CZ_Lyso_25 O_Lyso_27 1 0.000000e+00 8.773312e-07 ; 0.312798 -8.773312e-07 0.000000e+00 2.146662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 232 + CZ_Lyso_25 CA_Lyso_28 1 0.000000e+00 6.898188e-06 ; 0.371445 -6.898188e-06 0.000000e+00 2.580702e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 234 + CZ_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.501225e-06 ; 0.369615 -6.501225e-06 0.000000e+00 1.712627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 240 + CZ_Lyso_25 CG2_Lyso_29 1 0.000000e+00 4.783433e-06 ; 0.360284 -4.783433e-06 0.000000e+00 1.559872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 241 + CZ_Lyso_25 CD_Lyso_29 1 0.000000e+00 5.396094e-06 ; 0.363921 -5.396094e-06 0.000000e+00 3.642712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 242 + CZ_Lyso_25 CA_Lyso_30 1 0.000000e+00 6.415292e-06 ; 0.369205 -6.415292e-06 0.000000e+00 1.567162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 246 CZ_Lyso_25 O_Lyso_36 1 2.646766e-03 9.037186e-06 ; 0.388049 1.937928e-01 5.999994e-02 2.245250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 296 CZ_Lyso_25 CA_Lyso_37 1 9.162110e-03 6.895552e-05 ; 0.442686 3.043421e-01 5.035098e-01 1.037250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 298 CZ_Lyso_25 C_Lyso_37 1 3.629896e-03 1.111992e-05 ; 0.381096 2.962283e-01 4.307261e-01 4.706500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 302 CZ_Lyso_25 O_Lyso_37 1 1.154050e-03 1.079261e-06 ; 0.312716 3.085056e-01 5.455089e-01 5.010500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 303 CZ_Lyso_25 N_Lyso_38 1 3.775726e-03 1.767192e-05 ; 0.408991 2.016774e-01 6.982998e-02 7.657500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 304 CZ_Lyso_25 CA_Lyso_38 1 1.028836e-02 8.231443e-05 ; 0.447220 3.214815e-01 7.002308e-01 1.200750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 214 305 - CZ_Lyso_25 CB_Lyso_38 1 0.000000e+00 1.309906e-05 ; 0.391835 -1.309906e-05 1.330000e-06 2.085750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 214 306 CZ_Lyso_25 C_Lyso_38 1 3.481478e-03 9.246087e-06 ; 0.372134 3.277249e-01 7.896180e-01 4.035500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 308 CZ_Lyso_25 O_Lyso_38 1 2.843597e-03 7.460482e-06 ; 0.371378 2.709625e-01 2.648840e-01 3.073250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 214 309 CZ_Lyso_25 N_Lyso_39 1 2.078403e-03 3.220071e-06 ; 0.340165 3.353776e-01 9.148946e-01 2.499750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 214 310 @@ -21656,13 +23290,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_25 CD2_Lyso_39 1 1.967599e-03 2.852753e-06 ; 0.336425 3.392729e-01 9.861052e-01 9.472750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 315 CZ_Lyso_25 C_Lyso_39 1 2.824844e-03 1.955333e-05 ; 0.436554 1.020254e-01 1.026249e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 214 316 CZ_Lyso_25 CB_Lyso_42 1 7.148058e-03 4.451078e-05 ; 0.428923 2.869795e-01 3.605035e-01 8.082750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 214 333 - OH_Lyso_25 O_Lyso_36 1 0.000000e+00 6.374059e-07 ; 0.304580 -6.374059e-07 1.038250e-05 4.435500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 296 + OH_Lyso_25 OG1_Lyso_26 1 0.000000e+00 5.083433e-07 ; 0.298891 -5.083433e-07 0.000000e+00 1.568315e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 215 221 + OH_Lyso_25 CG2_Lyso_26 1 0.000000e+00 2.135985e-06 ; 0.336873 -2.135985e-06 0.000000e+00 1.735507e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 222 + OH_Lyso_25 O_Lyso_26 1 0.000000e+00 3.599453e-07 ; 0.290415 -3.599453e-07 0.000000e+00 8.040745e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 224 + OH_Lyso_25 CA_Lyso_27 1 0.000000e+00 6.858534e-06 ; 0.371267 -6.858534e-06 0.000000e+00 5.186095e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 226 + OH_Lyso_25 CB_Lyso_27 1 0.000000e+00 6.628227e-06 ; 0.370211 -6.628227e-06 0.000000e+00 3.987960e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 227 + OH_Lyso_25 CG1_Lyso_27 1 0.000000e+00 3.255718e-06 ; 0.348916 -3.255718e-06 0.000000e+00 4.371782e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 228 + OH_Lyso_25 CG2_Lyso_27 1 0.000000e+00 2.355347e-06 ; 0.339629 -2.355347e-06 0.000000e+00 3.463600e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 229 + OH_Lyso_25 CD_Lyso_27 1 0.000000e+00 4.676413e-06 ; 0.359605 -4.676413e-06 0.000000e+00 6.815897e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 230 + OH_Lyso_25 CA_Lyso_28 1 0.000000e+00 2.996829e-06 ; 0.346515 -2.996829e-06 0.000000e+00 2.378960e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 234 + OH_Lyso_25 O_Lyso_28 1 0.000000e+00 3.677569e-07 ; 0.290936 -3.677569e-07 0.000000e+00 1.558285e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 236 + OH_Lyso_25 CA_Lyso_29 1 0.000000e+00 5.753527e-06 ; 0.365871 -5.753527e-06 0.000000e+00 1.470422e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 238 + OH_Lyso_25 CB_Lyso_29 1 0.000000e+00 5.878550e-06 ; 0.366527 -5.878550e-06 0.000000e+00 1.695805e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 239 + OH_Lyso_25 CG1_Lyso_29 1 0.000000e+00 2.962475e-06 ; 0.346182 -2.962475e-06 0.000000e+00 2.194420e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 240 + OH_Lyso_25 CG2_Lyso_29 1 0.000000e+00 2.176707e-06 ; 0.337404 -2.176707e-06 0.000000e+00 1.973040e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 241 + OH_Lyso_25 CD_Lyso_29 1 0.000000e+00 2.419507e-06 ; 0.340390 -2.419507e-06 0.000000e+00 4.239375e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 242 + OH_Lyso_25 CA_Lyso_30 1 0.000000e+00 2.895701e-06 ; 0.345525 -2.895701e-06 0.000000e+00 1.875672e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 246 OH_Lyso_25 CA_Lyso_37 1 5.393375e-03 2.550493e-05 ; 0.409695 2.851262e-01 3.478733e-01 1.467050e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 298 OH_Lyso_25 C_Lyso_37 1 1.741440e-03 2.639616e-06 ; 0.338926 2.872211e-01 3.621831e-01 3.229500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 302 OH_Lyso_25 O_Lyso_37 1 2.408827e-04 4.838054e-08 ; 0.241997 2.998337e-01 4.616693e-01 4.999500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 303 OH_Lyso_25 N_Lyso_38 1 2.086467e-03 6.257819e-06 ; 0.379754 1.739163e-01 4.093012e-02 6.981250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 215 304 OH_Lyso_25 CA_Lyso_38 1 5.304545e-03 2.316937e-05 ; 0.404307 3.036142e-01 4.965067e-01 2.148775e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 305 - OH_Lyso_25 CB_Lyso_38 1 0.000000e+00 4.068634e-06 ; 0.355457 -4.068634e-06 7.027250e-05 2.375775e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 215 306 OH_Lyso_25 C_Lyso_38 1 2.125630e-03 3.807188e-06 ; 0.348487 2.966956e-01 4.346166e-01 4.405500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 308 OH_Lyso_25 O_Lyso_38 1 1.071411e-03 2.164988e-06 ; 0.355563 1.325551e-01 1.846667e-02 4.490500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 215 309 OH_Lyso_25 N_Lyso_39 1 9.858722e-04 7.563843e-07 ; 0.302566 3.212467e-01 6.970751e-01 2.497500e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 215 310 @@ -21671,15 +23319,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_25 CG_Lyso_39 1 3.229728e-03 7.734076e-06 ; 0.365769 3.371813e-01 9.472050e-01 1.228900e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 215 313 OH_Lyso_25 CD1_Lyso_39 1 2.079922e-03 3.270318e-06 ; 0.341002 3.307076e-01 8.362653e-01 1.458850e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 314 OH_Lyso_25 CD2_Lyso_39 1 2.079922e-03 3.270318e-06 ; 0.341002 3.307076e-01 8.362653e-01 1.458850e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 315 - OH_Lyso_25 C_Lyso_39 1 0.000000e+00 1.894780e-06 ; 0.333526 -1.894780e-06 1.929750e-05 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 215 316 - OH_Lyso_25 CB_Lyso_42 1 0.000000e+00 2.280952e-06 ; 0.338722 -2.280952e-06 7.577200e-04 5.338250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 215 333 C_Lyso_25 OG1_Lyso_26 1 0.000000e+00 4.236339e-07 ; 0.294385 -4.236339e-07 9.966738e-01 8.354359e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 216 221 C_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.381484e-06 ; 0.324859 -1.381484e-06 1.000000e+00 9.879542e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 222 C_Lyso_25 O_Lyso_26 1 0.000000e+00 6.136293e-06 ; 0.367840 -6.136293e-06 1.000000e+00 9.476719e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 224 C_Lyso_25 N_Lyso_27 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.051835e-01 9.907844e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 225 C_Lyso_25 CA_Lyso_27 1 0.000000e+00 1.330703e-05 ; 0.392350 -1.330703e-05 4.107845e-03 9.224318e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 226 - C_Lyso_25 CB_Lyso_27 1 0.000000e+00 2.346860e-05 ; 0.411346 -2.346860e-05 6.132500e-06 3.884574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 227 - C_Lyso_25 C_Lyso_31 1 0.000000e+00 2.879244e-06 ; 0.345361 -2.879244e-06 7.107725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 257 + C_Lyso_25 CB_Lyso_27 1 0.000000e+00 1.257742e-05 ; 0.390510 -1.257742e-05 6.132500e-06 3.884574e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 227 + C_Lyso_25 CG2_Lyso_27 1 0.000000e+00 4.065813e-06 ; 0.355437 -4.065813e-06 0.000000e+00 1.356834e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 229 + C_Lyso_25 CD_Lyso_27 1 0.000000e+00 3.473465e-06 ; 0.350803 -3.473465e-06 0.000000e+00 6.275545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 230 + C_Lyso_25 C_Lyso_27 1 0.000000e+00 1.579328e-06 ; 0.328503 -1.579328e-06 0.000000e+00 4.515820e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 231 + C_Lyso_25 O_Lyso_27 1 0.000000e+00 5.248584e-07 ; 0.299689 -5.248584e-07 0.000000e+00 3.208203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 232 + C_Lyso_25 N_Lyso_28 1 0.000000e+00 8.697487e-07 ; 0.312572 -8.697487e-07 0.000000e+00 1.380631e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 233 + C_Lyso_25 CA_Lyso_28 1 0.000000e+00 2.611150e-06 ; 0.342559 -2.611150e-06 0.000000e+00 9.529002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 234 + C_Lyso_25 CG1_Lyso_29 1 0.000000e+00 6.587176e-06 ; 0.370020 -6.587176e-06 0.000000e+00 1.871630e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 240 + C_Lyso_25 CD_Lyso_29 1 0.000000e+00 4.979956e-06 ; 0.361495 -4.979956e-06 0.000000e+00 2.047575e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 242 C_Lyso_25 O_Lyso_31 1 3.643524e-03 1.281936e-05 ; 0.389994 2.588910e-01 2.099781e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 258 C_Lyso_25 CA_Lyso_32 1 8.814480e-03 5.713010e-05 ; 0.431795 3.399917e-01 9.998407e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 260 C_Lyso_25 CB_Lyso_32 1 6.340351e-03 6.338545e-05 ; 0.464137 1.585539e-01 3.045511e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 216 261 @@ -21696,7 +23349,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_25 C_Lyso_33 1 4.843347e-03 3.196330e-05 ; 0.433096 1.834761e-01 4.919653e-02 4.207500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 273 C_Lyso_25 N_Lyso_34 1 4.688190e-03 1.917876e-05 ; 0.399916 2.865034e-01 3.572159e-01 2.497250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 216 275 C_Lyso_25 CA_Lyso_34 1 1.442969e-02 1.917491e-04 ; 0.486683 2.714695e-01 2.674807e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 276 - C_Lyso_25 CB_Lyso_34 1 0.000000e+00 1.482330e-05 ; 0.395894 -1.482330e-05 5.929125e-04 1.737500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 216 277 C_Lyso_25 CG2_Lyso_34 1 2.962537e-03 2.556837e-05 ; 0.452904 8.581525e-02 7.512512e-03 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 216 279 C_Lyso_25 C_Lyso_34 1 3.387125e-03 2.276983e-05 ; 0.434432 1.259629e-01 1.626665e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 216 280 C_Lyso_25 O_Lyso_34 1 3.257028e-03 9.314687e-06 ; 0.376754 2.847178e-01 3.451504e-01 2.497500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 216 281 @@ -21707,9 +23359,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_25 CG2_Lyso_26 1 0.000000e+00 1.356408e-06 ; 0.324364 -1.356408e-06 7.571727e-01 3.124925e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 222 O_Lyso_25 C_Lyso_26 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.993886e-01 9.983948e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 223 O_Lyso_25 O_Lyso_26 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.911440e-01 9.714947e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 224 - O_Lyso_25 N_Lyso_27 1 0.000000e+00 1.656943e-06 ; 0.329819 -1.656943e-06 6.764750e-04 8.662824e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 225 - O_Lyso_25 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 232 - O_Lyso_25 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 236 + O_Lyso_25 N_Lyso_27 1 0.000000e+00 1.601476e-06 ; 0.328884 -1.601476e-06 6.764750e-04 8.662824e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 225 + O_Lyso_25 CA_Lyso_27 1 0.000000e+00 5.121541e-06 ; 0.362340 -5.121541e-06 0.000000e+00 7.155031e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 226 + O_Lyso_25 CB_Lyso_27 1 0.000000e+00 4.809057e-06 ; 0.360444 -4.809057e-06 0.000000e+00 4.132877e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 227 + O_Lyso_25 CG1_Lyso_27 1 0.000000e+00 4.486857e-06 ; 0.358367 -4.486857e-06 0.000000e+00 3.247750e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 228 + O_Lyso_25 CG2_Lyso_27 1 0.000000e+00 3.295067e-06 ; 0.349265 -3.295067e-06 0.000000e+00 1.843542e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 229 + O_Lyso_25 CD_Lyso_27 1 0.000000e+00 2.513093e-06 ; 0.341469 -2.513093e-06 0.000000e+00 1.234752e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 230 + O_Lyso_25 C_Lyso_27 1 0.000000e+00 5.171452e-07 ; 0.299319 -5.171452e-07 0.000000e+00 3.157564e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 231 + O_Lyso_25 O_Lyso_27 1 0.000000e+00 7.918630e-06 ; 0.375740 -7.918630e-06 0.000000e+00 8.166080e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 232 + O_Lyso_25 N_Lyso_28 1 0.000000e+00 9.796711e-07 ; 0.315687 -9.796711e-07 0.000000e+00 1.342796e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 217 233 + O_Lyso_25 CA_Lyso_28 1 0.000000e+00 1.929987e-06 ; 0.334038 -1.929987e-06 0.000000e+00 1.185211e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 234 + O_Lyso_25 O_Lyso_28 1 0.000000e+00 7.112468e-06 ; 0.372393 -7.112468e-06 0.000000e+00 7.507815e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 217 236 + O_Lyso_25 CB_Lyso_29 1 0.000000e+00 4.401959e-06 ; 0.357797 -4.401959e-06 0.000000e+00 2.131090e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 217 239 + O_Lyso_25 CG1_Lyso_29 1 0.000000e+00 2.230039e-06 ; 0.338085 -2.230039e-06 0.000000e+00 2.889573e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 217 240 + O_Lyso_25 CD_Lyso_29 1 0.000000e+00 1.626654e-06 ; 0.329312 -1.626654e-06 0.000000e+00 2.456777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 217 242 O_Lyso_25 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 244 O_Lyso_25 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 217 248 O_Lyso_25 C_Lyso_31 1 2.567798e-03 9.493715e-06 ; 0.393229 1.736302e-01 4.070545e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 217 257 @@ -21908,13 +23571,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_25 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 217 1284 N_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.907654e-05 ; 0.404304 -1.907654e-05 9.999991e-01 9.999087e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 226 N_Lyso_26 CB_Lyso_27 1 0.000000e+00 2.147110e-05 ; 0.408308 -2.147110e-05 2.182046e-01 2.534550e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 227 - N_Lyso_26 C_Lyso_31 1 0.000000e+00 2.098269e-06 ; 0.336373 -2.098269e-06 1.113875e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 257 + N_Lyso_26 CG1_Lyso_27 1 0.000000e+00 2.953411e-06 ; 0.346094 -2.953411e-06 0.000000e+00 1.327036e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 218 228 + N_Lyso_26 CG2_Lyso_27 1 0.000000e+00 1.697638e-06 ; 0.330487 -1.697638e-06 0.000000e+00 4.756342e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 229 + N_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.129626e-06 ; 0.319456 -1.129626e-06 0.000000e+00 1.003885e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 230 + N_Lyso_26 C_Lyso_27 1 0.000000e+00 7.305508e-07 ; 0.308062 -7.305508e-07 0.000000e+00 2.424136e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 231 + N_Lyso_26 O_Lyso_27 1 0.000000e+00 1.619272e-07 ; 0.271713 -1.619272e-07 0.000000e+00 8.113107e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 218 232 + N_Lyso_26 N_Lyso_28 1 0.000000e+00 2.683012e-07 ; 0.283390 -2.683012e-07 0.000000e+00 6.216942e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 218 233 N_Lyso_26 O_Lyso_31 1 3.086394e-03 7.846933e-06 ; 0.369438 3.034890e-01 4.953113e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 218 258 N_Lyso_26 CA_Lyso_32 1 1.194447e-02 1.075244e-04 ; 0.456096 3.317160e-01 8.526505e-01 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 260 N_Lyso_26 CG_Lyso_32 1 3.998913e-03 4.278787e-05 ; 0.469422 9.343363e-02 8.698647e-03 3.518750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 262 N_Lyso_26 CD1_Lyso_32 1 3.491641e-03 1.649237e-05 ; 0.409615 1.848061e-01 5.047177e-02 1.143350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 263 N_Lyso_26 CD2_Lyso_32 1 3.491641e-03 1.649237e-05 ; 0.409615 1.848061e-01 5.047177e-02 1.143350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 218 264 - N_Lyso_26 C_Lyso_32 1 0.000000e+00 2.114565e-06 ; 0.336590 -2.114565e-06 1.037850e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 218 265 N_Lyso_26 N_Lyso_33 1 3.615661e-03 1.269067e-05 ; 0.389837 2.575318e-01 2.045574e-01 2.066250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 218 267 N_Lyso_26 CA_Lyso_33 1 1.178796e-02 1.150125e-04 ; 0.462258 3.020455e-01 4.817427e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 218 268 N_Lyso_26 CB_Lyso_33 1 6.335262e-03 3.055693e-05 ; 0.411046 3.283669e-01 7.994343e-01 2.499250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 218 269 @@ -21927,14 +23594,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.528099e-04 ; 0.480853 -1.528099e-04 1.233684e-01 2.829391e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 230 CA_Lyso_26 C_Lyso_27 1 0.000000e+00 2.378851e-05 ; 0.411810 -2.378851e-05 1.000000e+00 9.999982e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 231 CA_Lyso_26 O_Lyso_27 1 0.000000e+00 7.596103e-06 ; 0.374440 -7.596103e-06 9.905492e-01 6.847482e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 232 - CA_Lyso_26 N_Lyso_30 1 0.000000e+00 8.758583e-06 ; 0.378910 -8.758583e-06 5.184025e-04 4.198000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 245 + CA_Lyso_26 N_Lyso_28 1 0.000000e+00 8.754078e-06 ; 0.378894 -8.754078e-06 0.000000e+00 5.676027e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 233 + CA_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.854124e-05 ; 0.418109 -2.854124e-05 0.000000e+00 2.877719e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 234 + CA_Lyso_26 C_Lyso_28 1 0.000000e+00 5.588414e-06 ; 0.364984 -5.588414e-06 0.000000e+00 1.648843e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 235 + CA_Lyso_26 O_Lyso_28 1 0.000000e+00 2.695125e-06 ; 0.343464 -2.695125e-06 0.000000e+00 4.496801e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 236 + CA_Lyso_26 N_Lyso_29 1 0.000000e+00 8.480216e-06 ; 0.377892 -8.480216e-06 0.000000e+00 3.149030e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 237 + CA_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.645183e-05 ; 0.415468 -2.645183e-05 0.000000e+00 1.152579e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 238 + CA_Lyso_26 CB_Lyso_29 1 0.000000e+00 4.111217e-05 ; 0.431020 -4.111217e-05 0.000000e+00 2.776237e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 239 + CA_Lyso_26 CG1_Lyso_29 1 0.000000e+00 2.298588e-05 ; 0.410634 -2.298588e-05 0.000000e+00 2.794663e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 240 + CA_Lyso_26 CG2_Lyso_29 1 0.000000e+00 1.443750e-05 ; 0.395025 -1.443750e-05 0.000000e+00 1.413369e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 241 + CA_Lyso_26 CD_Lyso_29 1 0.000000e+00 1.724231e-05 ; 0.400913 -1.724231e-05 0.000000e+00 1.835392e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 242 + CA_Lyso_26 O_Lyso_29 1 0.000000e+00 4.407198e-06 ; 0.357833 -4.407198e-06 0.000000e+00 2.148750e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 244 CA_Lyso_26 CA_Lyso_30 1 1.419959e-02 1.996735e-04 ; 0.491293 2.524475e-01 8.024909e-01 6.233667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 246 CA_Lyso_26 C_Lyso_30 1 1.100163e-02 9.101916e-05 ; 0.449724 3.324462e-01 8.647147e-01 2.280825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 247 CA_Lyso_26 O_Lyso_30 1 7.039194e-03 4.818726e-05 ; 0.435747 2.570714e-01 2.027532e-01 3.714425e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 248 CA_Lyso_26 N_Lyso_31 1 9.082778e-03 6.126555e-05 ; 0.434677 3.366364e-01 9.373256e-01 5.526500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 249 CA_Lyso_26 CA_Lyso_31 1 1.205440e-02 1.068448e-04 ; 0.454920 3.399989e-01 9.999795e-01 1.025500e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 250 CA_Lyso_26 CB_Lyso_31 1 2.494991e-02 4.694440e-04 ; 0.515726 3.315081e-01 8.492466e-01 1.232117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 219 251 - CA_Lyso_26 CD2_Lyso_31 1 0.000000e+00 2.262724e-05 ; 0.410096 -2.262724e-05 1.186000e-05 9.052050e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 254 + CA_Lyso_26 CE1_Lyso_31 1 0.000000e+00 1.323545e-05 ; 0.392173 -1.323545e-05 0.000000e+00 1.579780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 255 CA_Lyso_26 C_Lyso_31 1 3.057447e-03 6.873517e-06 ; 0.361940 3.400000e-01 1.000000e+00 2.945000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 257 CA_Lyso_26 O_Lyso_31 1 5.112449e-04 1.921854e-07 ; 0.268647 3.399989e-01 9.999793e-01 1.319225e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 219 258 CA_Lyso_26 N_Lyso_32 1 6.992480e-03 3.595240e-05 ; 0.415447 3.399966e-01 9.999353e-01 2.501250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 259 @@ -21950,15 +23627,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_26 CG_Lyso_33 1 4.690307e-03 1.617598e-05 ; 0.388697 3.399946e-01 9.998952e-01 6.309000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 219 270 CA_Lyso_26 CD1_Lyso_33 1 5.675207e-03 2.377597e-05 ; 0.401507 3.386610e-01 9.745625e-01 7.674075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 271 CA_Lyso_26 CD2_Lyso_33 1 5.675207e-03 2.377597e-05 ; 0.401507 3.386610e-01 9.745625e-01 7.674075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 219 272 - CA_Lyso_26 C_Lyso_33 1 0.000000e+00 1.561213e-05 ; 0.397608 -1.561213e-05 3.992675e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 219 273 - CA_Lyso_26 N_Lyso_34 1 0.000000e+00 1.611457e-05 ; 0.398659 -1.611457e-05 9.025000e-07 7.067500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 219 275 CB_Lyso_26 CA_Lyso_27 1 0.000000e+00 3.098644e-05 ; 0.420983 -3.098644e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 226 CB_Lyso_26 CB_Lyso_27 1 0.000000e+00 4.537598e-05 ; 0.434579 -4.537598e-05 1.000000e+00 9.988868e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 227 + CB_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.253584e-05 ; 0.422698 -3.253584e-05 0.000000e+00 4.727791e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 228 CB_Lyso_26 CG2_Lyso_27 1 0.000000e+00 6.621217e-05 ; 0.448482 -6.621217e-05 2.019275e-01 1.392888e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 229 + CB_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.736151e-05 ; 0.401143 -1.736151e-05 0.000000e+00 4.226898e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 230 CB_Lyso_26 C_Lyso_27 1 0.000000e+00 1.329160e-05 ; 0.392312 -1.329160e-05 9.995353e-01 8.738171e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 231 CB_Lyso_26 O_Lyso_27 1 0.000000e+00 7.341312e-06 ; 0.373377 -7.341312e-06 9.207277e-01 4.243507e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 232 - CB_Lyso_26 CA_Lyso_29 1 0.000000e+00 4.311491e-05 ; 0.432732 -4.311491e-05 8.673475e-04 3.238321e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 238 + CB_Lyso_26 N_Lyso_28 1 0.000000e+00 8.652910e-06 ; 0.378527 -8.652910e-06 0.000000e+00 2.718660e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 233 + CB_Lyso_26 CA_Lyso_28 1 0.000000e+00 3.022099e-05 ; 0.420106 -3.022099e-05 0.000000e+00 2.367833e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 234 + CB_Lyso_26 C_Lyso_28 1 0.000000e+00 8.585912e-06 ; 0.378282 -8.585912e-06 0.000000e+00 5.259721e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 235 + CB_Lyso_26 O_Lyso_28 1 0.000000e+00 5.288607e-06 ; 0.363311 -5.288607e-06 0.000000e+00 8.093688e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 236 + CB_Lyso_26 N_Lyso_29 1 0.000000e+00 2.385129e-06 ; 0.339985 -2.385129e-06 0.000000e+00 6.494537e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 237 + CB_Lyso_26 CA_Lyso_29 1 0.000000e+00 3.802903e-05 ; 0.428229 -3.802903e-05 8.673475e-04 3.238321e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 238 + CB_Lyso_26 CB_Lyso_29 1 0.000000e+00 5.735308e-05 ; 0.443146 -5.735308e-05 0.000000e+00 3.479815e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 239 + CB_Lyso_26 CG1_Lyso_29 1 0.000000e+00 3.153277e-05 ; 0.421596 -3.153277e-05 0.000000e+00 3.263073e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 240 + CB_Lyso_26 CG2_Lyso_29 1 0.000000e+00 3.025524e-05 ; 0.420146 -3.025524e-05 0.000000e+00 1.789175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 241 + CB_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.659729e-05 ; 0.415658 -2.659729e-05 0.000000e+00 2.589143e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 220 242 CB_Lyso_26 C_Lyso_29 1 0.000000e+00 3.746765e-06 ; 0.353024 -3.746765e-06 1.937700e-03 6.281322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 243 + CB_Lyso_26 O_Lyso_29 1 0.000000e+00 4.172413e-06 ; 0.356204 -4.172413e-06 0.000000e+00 6.726400e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 244 CB_Lyso_26 N_Lyso_30 1 6.980447e-03 5.178745e-05 ; 0.441628 2.352241e-01 5.352801e-01 5.791880e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 245 CB_Lyso_26 CA_Lyso_30 1 2.276005e-03 7.158765e-06 ; 0.382776 1.809040e-01 9.983490e-01 3.072364e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 246 CB_Lyso_26 C_Lyso_30 1 2.456776e-03 5.310153e-06 ; 0.359576 2.841607e-01 9.981359e-01 4.211787e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 247 @@ -21966,6 +23653,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_26 N_Lyso_31 1 4.040886e-03 1.201725e-05 ; 0.379217 3.396940e-01 9.941292e-01 9.235950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 249 CB_Lyso_26 CA_Lyso_31 1 6.997191e-03 4.715308e-05 ; 0.434608 2.595837e-01 9.999914e-01 6.771155e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 220 250 CB_Lyso_26 CB_Lyso_31 1 1.849107e-02 3.421168e-04 ; 0.514283 2.498560e-01 6.043115e-01 4.934255e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 220 251 + CB_Lyso_26 CG_Lyso_31 1 0.000000e+00 1.432070e-05 ; 0.394757 -1.432070e-05 0.000000e+00 2.721785e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 252 + CB_Lyso_26 ND1_Lyso_31 1 0.000000e+00 1.154496e-05 ; 0.387733 -1.154496e-05 0.000000e+00 4.152507e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 220 253 + CB_Lyso_26 CD2_Lyso_31 1 0.000000e+00 1.549963e-05 ; 0.397369 -1.549963e-05 0.000000e+00 4.914777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 254 + CB_Lyso_26 CE1_Lyso_31 1 0.000000e+00 8.673276e-06 ; 0.378601 -8.673276e-06 0.000000e+00 6.399203e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 255 + CB_Lyso_26 NE2_Lyso_31 1 0.000000e+00 1.185822e-05 ; 0.388599 -1.185822e-05 0.000000e+00 5.103672e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 220 256 CB_Lyso_26 C_Lyso_31 1 2.988956e-03 6.569029e-06 ; 0.360576 3.399991e-01 9.999829e-01 7.139700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 220 257 CB_Lyso_26 O_Lyso_31 1 9.088774e-04 6.073957e-07 ; 0.295684 3.400000e-01 1.000000e+00 1.003935e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 220 258 CB_Lyso_26 N_Lyso_32 1 6.168693e-03 2.801266e-05 ; 0.406937 3.396034e-01 9.923972e-01 3.042100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 220 259 @@ -21985,8 +23677,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 N_Lyso_27 1 0.000000e+00 9.527123e-07 ; 0.314954 -9.527123e-07 7.429891e-01 6.632835e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 225 OG1_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.058966e-05 ; 0.384952 -1.058966e-05 6.346329e-01 4.856919e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 226 OG1_Lyso_26 CB_Lyso_27 1 0.000000e+00 3.168591e-06 ; 0.348128 -3.168591e-06 5.281032e-03 8.886629e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 227 + OG1_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.009171e-06 ; 0.346634 -3.009171e-06 0.000000e+00 5.215528e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 228 + OG1_Lyso_26 CG2_Lyso_27 1 0.000000e+00 1.769022e-06 ; 0.331623 -1.769022e-06 0.000000e+00 1.754801e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 229 + OG1_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.640031e-06 ; 0.329537 -1.640031e-06 0.000000e+00 1.184551e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 230 OG1_Lyso_26 C_Lyso_27 1 0.000000e+00 6.287922e-06 ; 0.368589 -6.287922e-06 1.302738e-02 1.109423e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 231 OG1_Lyso_26 O_Lyso_27 1 0.000000e+00 2.192866e-06 ; 0.337612 -2.192866e-06 1.407901e-02 7.936499e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 232 + OG1_Lyso_26 N_Lyso_28 1 0.000000e+00 1.115160e-06 ; 0.319113 -1.115160e-06 0.000000e+00 4.648459e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 233 + OG1_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.738991e-06 ; 0.343927 -2.738991e-06 0.000000e+00 4.466107e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 234 + OG1_Lyso_26 C_Lyso_28 1 0.000000e+00 5.652884e-07 ; 0.301548 -5.652884e-07 0.000000e+00 1.199756e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 235 + OG1_Lyso_26 O_Lyso_28 1 0.000000e+00 1.530996e-06 ; 0.327653 -1.530996e-06 0.000000e+00 2.676564e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 236 + OG1_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.121565e-06 ; 0.336683 -2.121565e-06 0.000000e+00 6.362685e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 238 + OG1_Lyso_26 CB_Lyso_29 1 0.000000e+00 6.298735e-06 ; 0.368642 -6.298735e-06 0.000000e+00 1.103804e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 239 + OG1_Lyso_26 CG1_Lyso_29 1 0.000000e+00 3.443208e-06 ; 0.350548 -3.443208e-06 0.000000e+00 1.130941e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 240 + OG1_Lyso_26 CG2_Lyso_29 1 0.000000e+00 3.952081e-06 ; 0.354597 -3.952081e-06 0.000000e+00 6.778565e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 241 + OG1_Lyso_26 CD_Lyso_29 1 0.000000e+00 3.955935e-06 ; 0.354626 -3.955935e-06 0.000000e+00 1.021945e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 242 + OG1_Lyso_26 C_Lyso_29 1 0.000000e+00 1.160064e-06 ; 0.320165 -1.160064e-06 0.000000e+00 1.598357e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 243 + OG1_Lyso_26 O_Lyso_29 1 0.000000e+00 3.915213e-07 ; 0.292458 -3.915213e-07 0.000000e+00 2.390312e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 244 OG1_Lyso_26 N_Lyso_30 1 6.633560e-04 1.084341e-06 ; 0.343218 1.014536e-01 1.549409e-02 2.199485e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 245 OG1_Lyso_26 CA_Lyso_30 1 7.866628e-04 8.446465e-07 ; 0.319998 1.831649e-01 3.855020e-01 1.135855e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 246 OG1_Lyso_26 C_Lyso_30 1 5.193320e-04 2.966104e-07 ; 0.288043 2.273232e-01 1.143835e-01 1.200040e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 247 @@ -21994,6 +23700,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 N_Lyso_31 1 2.318558e-04 1.011543e-07 ; 0.275398 1.328592e-01 1.857506e-02 3.089900e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 249 OG1_Lyso_26 CA_Lyso_31 1 9.219795e-04 1.578627e-06 ; 0.345881 1.346180e-01 2.675582e-02 2.006410e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 250 OG1_Lyso_26 CB_Lyso_31 1 1.983157e-03 1.192856e-05 ; 0.426454 8.242640e-02 8.166507e-03 1.671865e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 221 251 + OG1_Lyso_26 ND1_Lyso_31 1 0.000000e+00 8.749107e-07 ; 0.312726 -8.749107e-07 0.000000e+00 1.501285e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 221 253 + OG1_Lyso_26 CD2_Lyso_31 1 0.000000e+00 1.196412e-06 ; 0.320989 -1.196412e-06 0.000000e+00 1.968392e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 254 + OG1_Lyso_26 CE1_Lyso_31 1 0.000000e+00 1.222162e-06 ; 0.321559 -1.222162e-06 0.000000e+00 2.281302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 255 + OG1_Lyso_26 NE2_Lyso_31 1 0.000000e+00 9.217362e-07 ; 0.314087 -9.217362e-07 0.000000e+00 2.135445e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 221 256 OG1_Lyso_26 C_Lyso_31 1 5.921349e-04 3.932219e-07 ; 0.295372 2.229172e-01 1.050854e-01 1.674325e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 257 OG1_Lyso_26 O_Lyso_31 1 2.975509e-04 9.814535e-08 ; 0.262856 2.255241e-01 1.104913e-01 2.964250e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 221 258 OG1_Lyso_26 N_Lyso_32 1 9.352126e-04 1.109414e-06 ; 0.325360 1.970912e-01 6.393151e-02 7.947250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 259 @@ -22004,21 +23714,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_26 CD2_Lyso_32 1 1.403701e-03 1.861815e-06 ; 0.331470 2.645775e-01 2.342588e-01 1.312967e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 221 264 OG1_Lyso_26 C_Lyso_32 1 1.538935e-03 5.743595e-06 ; 0.393847 1.030854e-01 1.047396e-02 3.603000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 221 265 OG1_Lyso_26 N_Lyso_33 1 1.003585e-03 2.945623e-06 ; 0.378388 8.548126e-02 7.464385e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 221 267 - OG1_Lyso_26 CA_Lyso_33 1 0.000000e+00 9.326111e-06 ; 0.380898 -9.326111e-06 2.399000e-05 8.437250e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 268 - OG1_Lyso_26 CG_Lyso_33 1 0.000000e+00 7.432475e-06 ; 0.373761 -7.432475e-06 2.080175e-04 3.833850e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 221 270 CG2_Lyso_26 O_Lyso_26 1 0.000000e+00 2.801018e-05 ; 0.417455 -2.801018e-05 5.875656e-01 9.069430e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 224 CG2_Lyso_26 N_Lyso_27 1 0.000000e+00 1.886155e-06 ; 0.333399 -1.886155e-06 9.999751e-01 9.734416e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 225 CG2_Lyso_26 CA_Lyso_27 1 0.000000e+00 1.882772e-05 ; 0.403862 -1.882772e-05 9.644748e-01 6.623677e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 226 CG2_Lyso_26 CB_Lyso_27 1 0.000000e+00 5.262230e-05 ; 0.439978 -5.262230e-05 3.241971e-01 2.228773e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 227 - CG2_Lyso_26 CG2_Lyso_27 1 0.000000e+00 9.789461e-06 ; 0.382440 -9.789461e-06 2.537375e-04 2.617305e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 229 + CG2_Lyso_26 CG1_Lyso_27 1 0.000000e+00 1.358922e-05 ; 0.393037 -1.358922e-05 0.000000e+00 7.407701e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 228 + CG2_Lyso_26 CG2_Lyso_27 1 0.000000e+00 7.507760e-06 ; 0.374075 -7.507760e-06 2.537375e-04 2.617305e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 229 + CG2_Lyso_26 CD_Lyso_27 1 0.000000e+00 7.926181e-06 ; 0.375770 -7.926181e-06 0.000000e+00 1.400351e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 230 CG2_Lyso_26 C_Lyso_27 1 0.000000e+00 6.483952e-06 ; 0.369533 -6.483952e-06 3.334545e-01 2.751256e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 231 CG2_Lyso_26 O_Lyso_27 1 0.000000e+00 7.142252e-06 ; 0.372523 -7.142252e-06 3.305830e-01 1.735957e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 232 - CG2_Lyso_26 N_Lyso_28 1 0.000000e+00 5.919056e-06 ; 0.366737 -5.919056e-06 8.729250e-05 1.019415e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 233 - CG2_Lyso_26 C_Lyso_28 1 0.000000e+00 6.046631e-06 ; 0.367389 -6.046631e-06 3.492000e-05 3.355493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 235 - CG2_Lyso_26 O_Lyso_28 1 0.000000e+00 7.918582e-06 ; 0.375740 -7.918582e-06 1.058800e-04 4.184834e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 236 + CG2_Lyso_26 N_Lyso_28 1 0.000000e+00 4.743591e-06 ; 0.360033 -4.743591e-06 8.729250e-05 1.019415e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 233 + CG2_Lyso_26 CA_Lyso_28 1 0.000000e+00 1.356830e-05 ; 0.392986 -1.356830e-05 0.000000e+00 1.087113e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 234 + CG2_Lyso_26 C_Lyso_28 1 0.000000e+00 3.359441e-06 ; 0.349829 -3.359441e-06 3.492000e-05 3.355493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 235 + CG2_Lyso_26 O_Lyso_28 1 0.000000e+00 7.318431e-06 ; 0.373280 -7.318431e-06 1.058800e-04 4.184834e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 236 + CG2_Lyso_26 N_Lyso_29 1 0.000000e+00 3.219891e-06 ; 0.348594 -3.219891e-06 0.000000e+00 4.494820e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 237 CG2_Lyso_26 CA_Lyso_29 1 0.000000e+00 1.303853e-04 ; 0.474536 -1.303853e-04 1.003721e-02 2.045236e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 238 + CG2_Lyso_26 CB_Lyso_29 1 0.000000e+00 2.107490e-05 ; 0.407675 -2.107490e-05 0.000000e+00 1.727253e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 239 + CG2_Lyso_26 CG1_Lyso_29 1 0.000000e+00 1.354050e-05 ; 0.392919 -1.354050e-05 0.000000e+00 1.633911e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 240 + CG2_Lyso_26 CG2_Lyso_29 1 0.000000e+00 1.672167e-05 ; 0.399889 -1.672167e-05 0.000000e+00 9.911182e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 241 + CG2_Lyso_26 CD_Lyso_29 1 0.000000e+00 1.444801e-05 ; 0.395049 -1.444801e-05 0.000000e+00 1.395133e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 242 CG2_Lyso_26 C_Lyso_29 1 2.904051e-03 2.550340e-05 ; 0.454219 8.267046e-02 2.963498e-02 6.038512e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 243 - CG2_Lyso_26 O_Lyso_29 1 0.000000e+00 6.573907e-06 ; 0.369958 -6.573907e-06 2.166925e-04 5.545477e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 244 + CG2_Lyso_26 O_Lyso_29 1 0.000000e+00 6.138390e-06 ; 0.367850 -6.138390e-06 2.166925e-04 5.545477e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 244 CG2_Lyso_26 N_Lyso_30 1 2.277025e-03 6.228112e-06 ; 0.373965 2.081225e-01 3.417874e-01 6.229917e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 245 CG2_Lyso_26 CA_Lyso_30 1 9.549762e-04 1.175002e-06 ; 0.327346 1.940379e-01 9.959952e-01 2.380609e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 246 CG2_Lyso_26 C_Lyso_30 1 1.081361e-03 1.021001e-06 ; 0.313215 2.863222e-01 9.875410e-01 3.997320e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 247 @@ -22026,6 +23742,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_26 N_Lyso_31 1 1.624527e-03 1.957914e-06 ; 0.326220 3.369771e-01 9.434913e-01 1.336177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 249 CG2_Lyso_26 CA_Lyso_31 1 4.256752e-03 1.702345e-05 ; 0.398408 2.661027e-01 9.849727e-01 5.883170e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 250 CG2_Lyso_26 CB_Lyso_31 1 1.015731e-02 1.187048e-04 ; 0.476374 2.172847e-01 2.738600e-01 4.184912e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 251 + CG2_Lyso_26 CG_Lyso_31 1 0.000000e+00 5.114587e-06 ; 0.362299 -5.114587e-06 0.000000e+00 2.467067e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 252 + CG2_Lyso_26 ND1_Lyso_31 1 0.000000e+00 4.143319e-06 ; 0.355996 -4.143319e-06 0.000000e+00 3.881347e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 222 253 + CG2_Lyso_26 CD2_Lyso_31 1 0.000000e+00 5.589941e-06 ; 0.364992 -5.589941e-06 0.000000e+00 4.763945e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 254 + CG2_Lyso_26 CE1_Lyso_31 1 0.000000e+00 9.046744e-06 ; 0.379934 -9.046744e-06 0.000000e+00 5.933850e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 255 + CG2_Lyso_26 NE2_Lyso_31 1 0.000000e+00 4.250430e-06 ; 0.356754 -4.250430e-06 0.000000e+00 4.715865e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 222 256 CG2_Lyso_26 C_Lyso_31 1 1.891088e-03 2.636089e-06 ; 0.334227 3.391590e-01 9.839478e-01 9.309000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 257 CG2_Lyso_26 O_Lyso_31 1 1.001279e-03 7.389575e-07 ; 0.300615 3.391803e-01 9.843500e-01 1.156145e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 222 258 CG2_Lyso_26 N_Lyso_32 1 2.675735e-03 5.280939e-06 ; 0.354170 3.389339e-01 9.796937e-01 4.184700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 259 @@ -22037,15 +23758,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_26 C_Lyso_32 1 8.716422e-03 6.281138e-05 ; 0.439491 3.023975e-01 4.850170e-01 3.173950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 222 265 CG2_Lyso_26 N_Lyso_33 1 6.476584e-03 3.786943e-05 ; 0.424447 2.769130e-01 2.970185e-01 5.272500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 222 267 CG2_Lyso_26 CA_Lyso_33 1 1.394047e-02 2.750731e-04 ; 0.519830 1.766229e-01 4.311837e-02 4.050625e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 268 - CG2_Lyso_26 CB_Lyso_33 1 0.000000e+00 1.521043e-05 ; 0.396745 -1.521043e-05 1.771475e-04 4.888900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 222 269 CG2_Lyso_26 CG_Lyso_33 1 1.417482e-02 2.725384e-04 ; 0.517589 1.843094e-01 6.141700e-02 1.770192e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 222 270 - CG2_Lyso_26 CD1_Lyso_33 1 0.000000e+00 1.106183e-05 ; 0.386354 -1.106183e-05 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 271 - CG2_Lyso_26 CD2_Lyso_33 1 0.000000e+00 1.106183e-05 ; 0.386354 -1.106183e-05 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 272 + CG2_Lyso_26 CD1_Lyso_33 1 0.000000e+00 8.738281e-06 ; 0.378837 -8.738281e-06 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 271 + CG2_Lyso_26 CD2_Lyso_33 1 0.000000e+00 8.738281e-06 ; 0.378837 -8.738281e-06 2.457825e-04 1.606227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 222 272 C_Lyso_26 CG1_Lyso_27 1 0.000000e+00 3.461332e-05 ; 0.424884 -3.461332e-05 1.000000e+00 9.994647e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 228 C_Lyso_26 CG2_Lyso_27 1 0.000000e+00 9.401708e-06 ; 0.381154 -9.401708e-06 1.000000e+00 9.778900e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 229 C_Lyso_26 CD_Lyso_27 1 0.000000e+00 1.584077e-05 ; 0.398090 -1.584077e-05 6.109881e-01 3.303140e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 230 C_Lyso_26 O_Lyso_27 1 0.000000e+00 5.701014e-06 ; 0.365591 -5.701014e-06 1.000000e+00 9.357615e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 223 232 C_Lyso_26 N_Lyso_28 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.224646e-01 9.838578e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 233 + C_Lyso_26 CA_Lyso_28 1 0.000000e+00 6.855390e-06 ; 0.371252 -6.855390e-06 0.000000e+00 7.046576e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 234 + C_Lyso_26 C_Lyso_28 1 0.000000e+00 1.492978e-06 ; 0.326967 -1.492978e-06 0.000000e+00 4.199674e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 223 235 + C_Lyso_26 O_Lyso_28 1 0.000000e+00 6.406856e-07 ; 0.304710 -6.406856e-07 0.000000e+00 7.979505e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 223 236 + C_Lyso_26 N_Lyso_29 1 0.000000e+00 5.485362e-07 ; 0.300793 -5.485362e-07 0.000000e+00 8.431397e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 237 + C_Lyso_26 CA_Lyso_29 1 0.000000e+00 5.148920e-06 ; 0.362501 -5.148920e-06 0.000000e+00 1.121796e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 223 238 + C_Lyso_26 CB_Lyso_29 1 0.000000e+00 7.521150e-06 ; 0.374131 -7.521150e-06 0.000000e+00 2.392270e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 223 239 + C_Lyso_26 CG1_Lyso_29 1 0.000000e+00 4.125893e-06 ; 0.355871 -4.125893e-06 0.000000e+00 2.466962e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 240 + C_Lyso_26 CG2_Lyso_29 1 0.000000e+00 2.824533e-06 ; 0.344809 -2.824533e-06 0.000000e+00 1.321377e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 241 + C_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.316197e-06 ; 0.339155 -2.316197e-06 0.000000e+00 1.208333e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 223 242 C_Lyso_26 CA_Lyso_30 1 6.774786e-03 6.549245e-05 ; 0.461547 1.752024e-01 4.195568e-02 1.052615e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 223 246 C_Lyso_26 C_Lyso_30 1 3.022440e-03 2.081396e-05 ; 0.436180 1.097237e-01 1.190111e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 223 247 C_Lyso_26 N_Lyso_31 1 3.763498e-03 1.904413e-05 ; 0.414345 1.859354e-01 5.158059e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 223 249 @@ -22066,10 +23795,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_26 CD_Lyso_27 1 5.433879e-04 9.050661e-07 ; 0.344293 8.156045e-02 5.966164e-01 1.241929e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 230 O_Lyso_26 C_Lyso_27 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.976883e-01 9.949057e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 231 O_Lyso_26 O_Lyso_27 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.667700e-01 9.507146e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 232 - O_Lyso_26 N_Lyso_28 1 0.000000e+00 2.098151e-06 ; 0.336372 -2.098151e-06 8.430000e-06 8.073169e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 233 - O_Lyso_26 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 236 - O_Lyso_26 O_Lyso_29 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 244 - O_Lyso_26 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 248 + O_Lyso_26 N_Lyso_28 1 0.000000e+00 1.721007e-06 ; 0.330863 -1.721007e-06 8.430000e-06 8.073169e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 233 + O_Lyso_26 CA_Lyso_28 1 0.000000e+00 2.261893e-06 ; 0.338485 -2.261893e-06 0.000000e+00 4.395888e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 234 + O_Lyso_26 C_Lyso_28 1 0.000000e+00 5.340845e-07 ; 0.300124 -5.340845e-07 0.000000e+00 5.058532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 235 + O_Lyso_26 O_Lyso_28 1 0.000000e+00 9.947782e-06 ; 0.382952 -9.947782e-06 0.000000e+00 2.067416e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 236 + O_Lyso_26 N_Lyso_29 1 0.000000e+00 4.430616e-07 ; 0.295487 -4.430616e-07 0.000000e+00 1.711813e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 224 237 + O_Lyso_26 CA_Lyso_29 1 0.000000e+00 2.808748e-06 ; 0.344648 -2.808748e-06 0.000000e+00 2.218896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 238 + O_Lyso_26 CB_Lyso_29 1 0.000000e+00 6.783514e-06 ; 0.370927 -6.783514e-06 0.000000e+00 3.472284e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 239 + O_Lyso_26 CG1_Lyso_29 1 0.000000e+00 4.922079e-06 ; 0.361143 -4.922079e-06 0.000000e+00 3.075174e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 240 + O_Lyso_26 CG2_Lyso_29 1 0.000000e+00 7.136403e-06 ; 0.372497 -7.136403e-06 0.000000e+00 1.721921e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 241 + O_Lyso_26 CD_Lyso_29 1 0.000000e+00 2.808184e-06 ; 0.344642 -2.808184e-06 0.000000e+00 1.984621e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 224 242 + O_Lyso_26 C_Lyso_29 1 0.000000e+00 8.290614e-07 ; 0.311326 -8.290614e-07 0.000000e+00 1.465240e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 224 243 + O_Lyso_26 O_Lyso_29 1 0.000000e+00 4.967830e-06 ; 0.361421 -4.967830e-06 0.000000e+00 1.134217e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 244 + O_Lyso_26 CA_Lyso_30 1 0.000000e+00 2.069815e-06 ; 0.335991 -2.069815e-06 0.000000e+00 1.717810e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 224 246 + O_Lyso_26 O_Lyso_30 1 0.000000e+00 3.086333e-06 ; 0.347366 -3.086333e-06 0.000000e+00 1.739387e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 248 O_Lyso_26 O_Lyso_31 1 6.957129e-03 3.570717e-05 ; 0.415325 3.388790e-01 9.786602e-01 2.648850e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 224 258 O_Lyso_26 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 224 266 O_Lyso_26 CG_Lyso_33 1 6.185263e-03 3.004512e-05 ; 0.411531 3.183336e-01 6.590741e-01 4.303825e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 224 270 @@ -22249,19 +23988,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_26 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 224 1284 N_Lyso_27 CD_Lyso_27 1 0.000000e+00 3.361120e-05 ; 0.423845 -3.361120e-05 8.791564e-01 9.380971e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 230 N_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.351279e-05 ; 0.392852 -1.351279e-05 9.056164e-01 9.696949e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 234 - N_Lyso_27 N_Lyso_30 1 0.000000e+00 8.903537e-07 ; 0.313182 -8.903537e-07 1.287487e-03 5.850000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 245 + N_Lyso_27 C_Lyso_28 1 0.000000e+00 7.501912e-07 ; 0.308743 -7.501912e-07 0.000000e+00 2.664432e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 235 + N_Lyso_27 O_Lyso_28 1 0.000000e+00 2.609266e-07 ; 0.282733 -2.609266e-07 0.000000e+00 2.891077e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 225 236 + N_Lyso_27 N_Lyso_29 1 0.000000e+00 1.042246e-06 ; 0.317320 -1.042246e-06 0.000000e+00 5.018672e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 237 + N_Lyso_27 CA_Lyso_29 1 0.000000e+00 8.050964e-06 ; 0.376259 -8.050964e-06 0.000000e+00 2.173527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 238 + N_Lyso_27 CB_Lyso_29 1 0.000000e+00 8.994781e-06 ; 0.379751 -8.994781e-06 0.000000e+00 4.911222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 239 + N_Lyso_27 CG1_Lyso_29 1 0.000000e+00 1.258941e-06 ; 0.322355 -1.258941e-06 0.000000e+00 6.728510e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 240 + N_Lyso_27 CG2_Lyso_29 1 0.000000e+00 3.052473e-06 ; 0.347046 -3.052473e-06 0.000000e+00 3.014990e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 241 + N_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.802202e-06 ; 0.344581 -2.802202e-06 0.000000e+00 1.659712e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 242 N_Lyso_27 CA_Lyso_30 1 6.662087e-03 4.221163e-05 ; 0.430167 2.628624e-01 2.266540e-01 1.195125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 246 N_Lyso_27 C_Lyso_30 1 4.695935e-03 2.067158e-05 ; 0.404832 2.666923e-01 2.439888e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 247 N_Lyso_27 N_Lyso_31 1 3.083126e-03 7.072154e-06 ; 0.363156 3.360244e-01 9.263521e-01 1.550000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 249 N_Lyso_27 CA_Lyso_31 1 5.141015e-03 1.943385e-05 ; 0.394686 3.400000e-01 1.000000e+00 3.805000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 250 N_Lyso_27 CB_Lyso_31 1 6.062340e-03 2.709288e-05 ; 0.405853 3.391294e-01 9.833866e-01 5.958750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 251 - N_Lyso_27 CG_Lyso_31 1 0.000000e+00 2.455659e-06 ; 0.340811 -2.455659e-06 2.363250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 252 - N_Lyso_27 CD2_Lyso_31 1 0.000000e+00 2.804430e-06 ; 0.344604 -2.804430e-06 5.205000e-06 7.671500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 254 N_Lyso_27 C_Lyso_31 1 2.697141e-03 5.348949e-06 ; 0.354455 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 225 257 N_Lyso_27 O_Lyso_31 1 3.958770e-04 1.152348e-07 ; 0.257437 3.399984e-01 9.999687e-01 2.499750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 225 258 - N_Lyso_27 N_Lyso_32 1 0.000000e+00 1.474125e-06 ; 0.326621 -1.474125e-06 1.639500e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 259 N_Lyso_27 CA_Lyso_32 1 1.106434e-02 1.231231e-04 ; 0.472501 2.485715e-01 1.721608e-01 1.430250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 260 - N_Lyso_27 N_Lyso_33 1 0.000000e+00 1.383779e-06 ; 0.324904 -1.383779e-06 3.221000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 225 267 N_Lyso_27 CB_Lyso_33 1 3.277144e-03 1.918917e-05 ; 0.424548 1.399184e-01 2.127765e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 225 269 N_Lyso_27 CG_Lyso_33 1 5.112589e-03 1.927515e-05 ; 0.394511 3.390189e-01 9.812988e-01 5.001500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 225 270 N_Lyso_27 CD1_Lyso_33 1 2.345239e-03 5.223752e-06 ; 0.361381 2.632278e-01 2.282534e-01 7.722500e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 225 271 @@ -22270,7 +24012,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 O_Lyso_28 1 0.000000e+00 1.286314e-05 ; 0.391242 -1.286314e-05 9.050760e-01 7.532731e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 236 CA_Lyso_27 N_Lyso_29 1 0.000000e+00 4.082386e-05 ; 0.430767 -4.082386e-05 7.264498e-01 2.647968e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 226 237 CA_Lyso_27 CA_Lyso_29 1 0.000000e+00 1.410917e-04 ; 0.477667 -1.410917e-04 8.860294e-01 2.623638e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 238 + CA_Lyso_27 CB_Lyso_29 1 0.000000e+00 5.619521e-05 ; 0.442393 -5.619521e-05 0.000000e+00 1.852967e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 239 + CA_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.763711e-05 ; 0.416989 -2.763711e-05 0.000000e+00 1.232328e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 240 + CA_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.682950e-05 ; 0.400104 -1.682950e-05 0.000000e+00 4.384159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 241 + CA_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.503127e-05 ; 0.396354 -1.503127e-05 0.000000e+00 3.265913e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 242 CA_Lyso_27 C_Lyso_29 1 0.000000e+00 1.934456e-05 ; 0.404775 -1.934456e-05 2.014066e-02 1.524736e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 243 + CA_Lyso_27 O_Lyso_29 1 0.000000e+00 2.232358e-06 ; 0.338114 -2.232358e-06 0.000000e+00 2.330896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 244 CA_Lyso_27 N_Lyso_30 1 8.401837e-03 8.336281e-05 ; 0.463553 2.116977e-01 4.118582e-01 7.008032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 226 245 CA_Lyso_27 CA_Lyso_30 1 1.608001e-02 2.767262e-04 ; 0.508113 2.335944e-01 8.043394e-01 8.980430e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 246 CA_Lyso_27 C_Lyso_30 1 1.624302e-02 2.147856e-04 ; 0.486284 3.070921e-01 5.308714e-01 3.732200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 247 @@ -22278,11 +24025,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 CA_Lyso_31 1 1.248930e-02 1.146931e-04 ; 0.457615 3.400000e-01 1.000000e+00 8.248000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 250 CA_Lyso_27 CB_Lyso_31 1 8.121512e-03 5.666740e-05 ; 0.437135 2.909916e-01 1.000000e+00 3.699910e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 251 CA_Lyso_27 CG_Lyso_31 1 1.125575e-02 1.691463e-04 ; 0.496762 1.872521e-01 5.290418e-02 8.598475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 252 - CA_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.183976e-05 ; 0.388549 -1.183976e-05 4.648475e-04 1.626615e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 253 + CA_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.012144e-05 ; 0.383504 -1.012144e-05 4.648475e-04 1.626615e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 253 CA_Lyso_27 CD2_Lyso_31 1 8.795748e-03 1.291847e-04 ; 0.494868 1.497181e-01 4.329516e-02 2.428002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 254 + CA_Lyso_27 CE1_Lyso_31 1 0.000000e+00 1.427752e-05 ; 0.394658 -1.427752e-05 0.000000e+00 2.663505e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 255 + CA_Lyso_27 NE2_Lyso_31 1 0.000000e+00 1.046228e-05 ; 0.384564 -1.046228e-05 0.000000e+00 2.035832e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 226 256 CA_Lyso_27 C_Lyso_31 1 1.082518e-02 8.616832e-05 ; 0.446840 3.399871e-01 9.997525e-01 2.526250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 226 257 CA_Lyso_27 O_Lyso_31 1 2.989451e-03 6.571189e-06 ; 0.360586 3.400000e-01 1.000000e+00 1.518475e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 226 258 CA_Lyso_27 CA_Lyso_32 1 2.192692e-02 7.705001e-04 ; 0.572312 1.559993e-01 2.899419e-02 2.838500e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 260 + CA_Lyso_27 CG_Lyso_32 1 0.000000e+00 2.252240e-05 ; 0.409938 -2.252240e-05 0.000000e+00 6.108967e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 262 + CA_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.133344e-05 ; 0.387136 -1.133344e-05 0.000000e+00 5.977397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 263 + CA_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.133344e-05 ; 0.387136 -1.133344e-05 0.000000e+00 5.977397e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 264 CA_Lyso_27 CA_Lyso_33 1 9.280565e-03 2.782994e-04 ; 0.557386 7.737070e-02 6.385785e-03 1.371625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 268 CA_Lyso_27 CB_Lyso_33 1 1.360738e-02 2.605494e-04 ; 0.517233 1.776639e-01 4.399077e-02 1.359750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 269 CA_Lyso_27 CG_Lyso_33 1 1.372843e-02 1.411021e-04 ; 0.466286 3.339245e-01 9.953576e-01 1.612060e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 270 @@ -22291,24 +24043,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_27 CG_Lyso_46 1 2.057511e-02 7.075255e-04 ; 0.570252 1.495830e-01 2.562655e-02 5.003250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 363 CA_Lyso_27 CD1_Lyso_46 1 1.908410e-02 3.426574e-04 ; 0.511719 2.657193e-01 2.394628e-01 5.015250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 364 CA_Lyso_27 CD2_Lyso_46 1 1.908410e-02 3.426574e-04 ; 0.511719 2.657193e-01 2.394628e-01 5.015250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 365 - CA_Lyso_27 CB_Lyso_58 1 0.000000e+00 1.553390e-04 ; 0.481512 -1.553390e-04 1.850000e-07 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 449 CA_Lyso_27 CG1_Lyso_58 1 2.347287e-02 5.334111e-04 ; 0.532210 2.582322e-01 2.073330e-01 1.684500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 226 450 CA_Lyso_27 CD_Lyso_58 1 1.930043e-02 2.801871e-04 ; 0.493909 3.323730e-01 8.634989e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 452 - CA_Lyso_27 CG_Lyso_66 1 0.000000e+00 7.404687e-05 ; 0.452681 -7.404687e-05 6.174475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 226 514 CA_Lyso_27 CD1_Lyso_66 1 1.562129e-02 2.585634e-04 ; 0.504826 2.359428e-01 1.350196e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 515 CA_Lyso_27 CD2_Lyso_66 1 1.562129e-02 2.585634e-04 ; 0.504826 2.359428e-01 1.350196e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 226 516 CB_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.625165e-05 ; 0.398941 -1.625165e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 234 CB_Lyso_27 C_Lyso_28 1 0.000000e+00 3.362267e-05 ; 0.423857 -3.362267e-05 8.289892e-01 6.775841e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 235 - CB_Lyso_27 CA_Lyso_30 1 0.000000e+00 3.868476e-05 ; 0.428840 -3.868476e-05 3.415750e-05 1.773907e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 246 + CB_Lyso_27 O_Lyso_28 1 0.000000e+00 4.700786e-06 ; 0.359761 -4.700786e-06 0.000000e+00 4.171741e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 236 + CB_Lyso_27 N_Lyso_29 1 0.000000e+00 6.947751e-06 ; 0.371667 -6.947751e-06 0.000000e+00 1.338457e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 237 + CB_Lyso_27 CA_Lyso_29 1 0.000000e+00 5.724727e-05 ; 0.443077 -5.724727e-05 0.000000e+00 1.443507e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 238 + CB_Lyso_27 CB_Lyso_29 1 0.000000e+00 6.101971e-05 ; 0.445440 -6.101971e-05 0.000000e+00 1.085527e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 239 + CB_Lyso_27 CG1_Lyso_29 1 0.000000e+00 3.733669e-05 ; 0.427574 -3.733669e-05 0.000000e+00 7.939187e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 240 + CB_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.513391e-05 ; 0.413703 -2.513391e-05 0.000000e+00 2.757779e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 241 + CB_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.067387e-05 ; 0.407023 -2.067387e-05 0.000000e+00 3.653233e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 242 + CB_Lyso_27 C_Lyso_29 1 0.000000e+00 7.601569e-06 ; 0.374463 -7.601569e-06 0.000000e+00 3.258854e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 243 + CB_Lyso_27 O_Lyso_29 1 0.000000e+00 4.712016e-06 ; 0.359833 -4.712016e-06 0.000000e+00 4.413637e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 244 + CB_Lyso_27 N_Lyso_30 1 0.000000e+00 3.751723e-06 ; 0.353063 -3.751723e-06 0.000000e+00 9.976255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 245 + CB_Lyso_27 CA_Lyso_30 1 0.000000e+00 2.048870e-05 ; 0.406717 -2.048870e-05 3.415750e-05 1.773907e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 246 + CB_Lyso_27 C_Lyso_30 1 0.000000e+00 1.405045e-05 ; 0.394131 -1.405045e-05 0.000000e+00 2.376953e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 247 + CB_Lyso_27 O_Lyso_30 1 0.000000e+00 4.738258e-06 ; 0.359999 -4.738258e-06 0.000000e+00 3.619607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 248 CB_Lyso_27 N_Lyso_31 1 8.789080e-03 1.028013e-04 ; 0.476441 1.878574e-01 5.352403e-02 1.499675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 249 CB_Lyso_27 CA_Lyso_31 1 2.058120e-02 3.517623e-04 ; 0.507532 3.010453e-01 9.997871e-01 3.048457e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 250 CB_Lyso_27 CB_Lyso_31 1 9.985011e-03 9.228611e-05 ; 0.458105 2.700852e-01 9.995979e-01 5.530072e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 251 CB_Lyso_27 CG_Lyso_31 1 1.367758e-02 1.921344e-04 ; 0.491209 2.434185e-01 1.644976e-01 1.520260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 252 CB_Lyso_27 ND1_Lyso_31 1 0.000000e+00 1.028650e-05 ; 0.384022 -1.028650e-05 2.462707e-03 3.099297e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 227 253 CB_Lyso_27 CD2_Lyso_31 1 1.117567e-02 1.343700e-04 ; 0.478635 2.323727e-01 3.251061e-01 3.716147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 254 + CB_Lyso_27 CE1_Lyso_31 1 0.000000e+00 1.546201e-05 ; 0.397288 -1.546201e-05 0.000000e+00 4.822960e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 255 + CB_Lyso_27 NE2_Lyso_31 1 0.000000e+00 1.143562e-05 ; 0.387426 -1.143562e-05 0.000000e+00 3.864090e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 227 256 CB_Lyso_27 C_Lyso_31 1 1.608353e-02 2.004094e-04 ; 0.481492 3.226892e-01 7.166941e-01 2.023750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 227 257 CB_Lyso_27 O_Lyso_31 1 5.171349e-03 1.968127e-05 ; 0.395131 3.396993e-01 9.942295e-01 4.973175e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 227 258 - CB_Lyso_27 N_Lyso_33 1 0.000000e+00 8.027776e-06 ; 0.376169 -8.027776e-06 9.745225e-04 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 227 267 + CB_Lyso_27 CG_Lyso_32 1 0.000000e+00 2.635288e-05 ; 0.415339 -2.635288e-05 0.000000e+00 8.463167e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 262 + CB_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.129378e-05 ; 0.387023 -1.129378e-05 0.000000e+00 7.921597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 263 + CB_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.129378e-05 ; 0.387023 -1.129378e-05 0.000000e+00 7.921597e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 264 CB_Lyso_27 CA_Lyso_33 1 2.827757e-02 8.516920e-04 ; 0.557793 2.347153e-01 1.318679e-01 2.336725e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 268 CB_Lyso_27 CB_Lyso_33 1 2.175713e-02 3.763281e-04 ; 0.508543 3.144680e-01 6.118290e-01 2.720000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 269 CB_Lyso_27 CG_Lyso_33 1 5.241003e-03 2.182161e-05 ; 0.401093 3.146893e-01 9.999779e-01 2.344987e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 270 @@ -22319,14 +24085,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_27 CG_Lyso_46 1 1.782015e-02 2.335166e-04 ; 0.485550 3.399735e-01 9.994901e-01 5.002750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 363 CB_Lyso_27 CD1_Lyso_46 1 5.273218e-03 2.044683e-05 ; 0.396362 3.399894e-01 9.997968e-01 7.450750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 364 CB_Lyso_27 CD2_Lyso_46 1 5.273218e-03 2.044683e-05 ; 0.396362 3.399894e-01 9.997968e-01 7.450750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 365 - CB_Lyso_27 CG1_Lyso_50 1 0.000000e+00 4.024288e-05 ; 0.430253 -4.024288e-05 2.545600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 393 - CB_Lyso_27 CD_Lyso_50 1 0.000000e+00 3.233495e-05 ; 0.422480 -3.233495e-05 1.347675e-04 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 395 CB_Lyso_27 CB_Lyso_58 1 3.670472e-02 1.077160e-03 ; 0.555384 3.126826e-01 5.911658e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 449 CB_Lyso_27 CG1_Lyso_58 1 1.495254e-02 1.645974e-04 ; 0.471648 3.395838e-01 9.920228e-01 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 227 450 CB_Lyso_27 CG2_Lyso_58 1 1.878553e-02 3.113497e-04 ; 0.504937 2.833600e-01 3.362493e-01 2.745000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 451 CB_Lyso_27 CD_Lyso_58 1 6.896158e-03 3.497134e-05 ; 0.414493 3.399712e-01 9.994462e-01 4.998000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 452 - CB_Lyso_27 CA_Lyso_63 1 0.000000e+00 7.080282e-05 ; 0.450994 -7.080282e-05 8.535050e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 489 - CB_Lyso_27 CB_Lyso_63 1 0.000000e+00 3.432672e-05 ; 0.424590 -3.432672e-05 7.783500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 490 CB_Lyso_27 CG_Lyso_66 1 3.452715e-02 1.084674e-03 ; 0.561724 2.747656e-01 2.849953e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 227 514 CB_Lyso_27 CD1_Lyso_66 1 9.204424e-03 7.957261e-05 ; 0.453031 2.661764e-01 2.415787e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 515 CB_Lyso_27 CD2_Lyso_66 1 9.204424e-03 7.957261e-05 ; 0.453031 2.661764e-01 2.415787e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 227 516 @@ -22334,18 +24096,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_27 N_Lyso_28 1 0.000000e+00 1.106214e-06 ; 0.318899 -1.106214e-06 9.999859e-01 9.880646e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 233 CG1_Lyso_27 CA_Lyso_28 1 0.000000e+00 6.205556e-06 ; 0.368184 -6.205556e-06 9.999781e-01 4.690820e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 234 CG1_Lyso_27 C_Lyso_28 1 0.000000e+00 1.153499e-04 ; 0.469715 -1.153499e-04 7.126740e-03 1.630136e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 235 - CG1_Lyso_27 CA_Lyso_33 1 0.000000e+00 4.628629e-05 ; 0.435299 -4.628629e-05 7.345750e-05 2.819350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 268 + CG1_Lyso_27 O_Lyso_28 1 0.000000e+00 4.463826e-06 ; 0.358214 -4.463826e-06 0.000000e+00 1.409876e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 236 + CG1_Lyso_27 N_Lyso_29 1 0.000000e+00 3.529343e-06 ; 0.351270 -3.529343e-06 0.000000e+00 3.620913e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 237 + CG1_Lyso_27 CA_Lyso_29 1 0.000000e+00 2.648027e-05 ; 0.415506 -2.648027e-05 0.000000e+00 5.766787e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 238 + CG1_Lyso_27 CB_Lyso_29 1 0.000000e+00 3.569366e-05 ; 0.425974 -3.569366e-05 0.000000e+00 4.155815e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 239 + CG1_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.072661e-05 ; 0.407109 -2.072661e-05 0.000000e+00 3.308463e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 240 + CG1_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.347809e-05 ; 0.392768 -1.347809e-05 0.000000e+00 1.416121e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 241 + CG1_Lyso_27 CD_Lyso_29 1 0.000000e+00 9.007153e-06 ; 0.379795 -9.007153e-06 0.000000e+00 1.828504e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 242 + CG1_Lyso_27 C_Lyso_29 1 0.000000e+00 3.656160e-06 ; 0.352305 -3.656160e-06 0.000000e+00 1.776788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 243 + CG1_Lyso_27 O_Lyso_29 1 0.000000e+00 5.101980e-06 ; 0.362225 -5.101980e-06 0.000000e+00 2.202319e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 244 + CG1_Lyso_27 N_Lyso_30 1 0.000000e+00 4.405567e-06 ; 0.357822 -4.405567e-06 0.000000e+00 5.278055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 228 245 + CG1_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.051953e-05 ; 0.384739 -1.051953e-05 0.000000e+00 1.194476e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 246 + CG1_Lyso_27 C_Lyso_30 1 0.000000e+00 6.759315e-06 ; 0.370816 -6.759315e-06 0.000000e+00 2.235837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 247 + CG1_Lyso_27 O_Lyso_30 1 0.000000e+00 2.224875e-06 ; 0.338020 -2.224875e-06 0.000000e+00 2.841545e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 248 + CG1_Lyso_27 CA_Lyso_31 1 0.000000e+00 3.449613e-05 ; 0.424764 -3.449613e-05 0.000000e+00 2.501550e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 250 + CG1_Lyso_27 ND1_Lyso_31 1 0.000000e+00 5.049046e-06 ; 0.361910 -5.049046e-06 0.000000e+00 1.959380e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 228 253 + CG1_Lyso_27 CD2_Lyso_31 1 0.000000e+00 6.883827e-06 ; 0.371381 -6.883827e-06 0.000000e+00 2.542702e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 254 + CG1_Lyso_27 CE1_Lyso_31 1 0.000000e+00 7.218545e-06 ; 0.372853 -7.218545e-06 0.000000e+00 3.592920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 255 + CG1_Lyso_27 NE2_Lyso_31 1 0.000000e+00 5.377409e-06 ; 0.363815 -5.377409e-06 0.000000e+00 3.059057e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 228 256 + CG1_Lyso_27 CG_Lyso_32 1 0.000000e+00 3.761704e-05 ; 0.427841 -3.761704e-05 0.000000e+00 4.752772e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 262 + CG1_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.360875e-05 ; 0.393084 -1.360875e-05 0.000000e+00 4.719195e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 263 + CG1_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.360875e-05 ; 0.393084 -1.360875e-05 0.000000e+00 4.719195e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 264 CG1_Lyso_27 CG_Lyso_33 1 1.920339e-02 2.921159e-04 ; 0.497771 3.156026e-01 8.257141e-01 1.902600e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 270 CG1_Lyso_27 CD1_Lyso_33 1 8.789745e-03 6.154928e-05 ; 0.437396 3.138121e-01 9.139643e-01 2.179770e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 271 CG1_Lyso_27 CD2_Lyso_33 1 8.789745e-03 6.154928e-05 ; 0.437396 3.138121e-01 9.139643e-01 2.179770e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 272 - CG1_Lyso_27 CA_Lyso_46 1 0.000000e+00 3.772151e-05 ; 0.427940 -3.772151e-05 4.275450e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 361 CG1_Lyso_27 CB_Lyso_46 1 1.405273e-02 2.177189e-04 ; 0.499293 2.267594e-01 1.131492e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 362 CG1_Lyso_27 CG_Lyso_46 1 1.093902e-02 8.839628e-05 ; 0.447963 3.384252e-01 9.701515e-01 4.967250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 363 CG1_Lyso_27 CD1_Lyso_46 1 3.438638e-03 8.741095e-06 ; 0.369428 3.381793e-01 9.655712e-01 4.996500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 364 CG1_Lyso_27 CD2_Lyso_46 1 3.438638e-03 8.741095e-06 ; 0.369428 3.381793e-01 9.655712e-01 4.996500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 365 - CG1_Lyso_27 CG1_Lyso_50 1 0.000000e+00 1.794399e-05 ; 0.402247 -1.794399e-05 4.984175e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 393 - CG1_Lyso_27 CD_Lyso_50 1 0.000000e+00 1.393751e-05 ; 0.393866 -1.393751e-05 3.650075e-04 1.497250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 395 - CG1_Lyso_27 CA_Lyso_56 1 0.000000e+00 1.782892e-05 ; 0.402032 -1.782892e-05 5.233250e-04 2.564000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 437 CG1_Lyso_27 C_Lyso_56 1 4.371836e-03 4.651559e-05 ; 0.468982 1.027234e-01 1.040126e-02 2.800000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 228 438 CG1_Lyso_27 O_Lyso_56 1 5.041103e-03 2.542924e-05 ; 0.414128 2.498376e-01 1.764068e-01 1.415000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 228 439 CG1_Lyso_27 CA_Lyso_57 1 2.183388e-02 4.703662e-04 ; 0.527494 2.533762e-01 1.888370e-01 2.361500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 441 @@ -22356,7 +24134,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_27 CG2_Lyso_58 1 7.085238e-03 3.738214e-05 ; 0.417239 3.357259e-01 9.210455e-01 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 451 CG1_Lyso_27 CD_Lyso_58 1 1.665870e-03 2.040531e-06 ; 0.327102 3.400000e-01 1.000000e+00 2.498500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 452 CG1_Lyso_27 CA_Lyso_63 1 9.970495e-03 2.257573e-04 ; 0.531889 1.100859e-01 1.198434e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 489 - CG1_Lyso_27 CB_Lyso_66 1 0.000000e+00 1.716786e-05 ; 0.400768 -1.716786e-05 6.925200e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 228 513 CG1_Lyso_27 CG_Lyso_66 1 1.294319e-02 2.689584e-04 ; 0.524333 1.557176e-01 2.883749e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 228 514 CG1_Lyso_27 CD1_Lyso_66 1 8.464639e-03 6.246336e-05 ; 0.441235 2.867686e-01 3.590431e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 515 CG1_Lyso_27 CD2_Lyso_66 1 8.464639e-03 6.246336e-05 ; 0.441235 2.867686e-01 3.590431e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 228 516 @@ -22364,6 +24141,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 N_Lyso_28 1 0.000000e+00 4.915729e-06 ; 0.361104 -4.915729e-06 1.000000e+00 9.828712e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 233 CG2_Lyso_27 CA_Lyso_28 1 0.000000e+00 1.084124e-05 ; 0.385706 -1.084124e-05 9.999975e-01 6.945225e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 234 CG2_Lyso_27 C_Lyso_28 1 0.000000e+00 4.991288e-06 ; 0.361563 -4.991288e-06 1.534312e-03 3.252869e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 235 + CG2_Lyso_27 O_Lyso_28 1 0.000000e+00 3.974455e-06 ; 0.354764 -3.974455e-06 0.000000e+00 2.669288e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 236 + CG2_Lyso_27 N_Lyso_29 1 0.000000e+00 3.460274e-06 ; 0.350692 -3.460274e-06 0.000000e+00 7.861450e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 237 + CG2_Lyso_27 CA_Lyso_29 1 0.000000e+00 2.524914e-05 ; 0.413860 -2.524914e-05 0.000000e+00 1.097326e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 238 + CG2_Lyso_27 CB_Lyso_29 1 0.000000e+00 3.823514e-05 ; 0.428422 -3.823514e-05 0.000000e+00 8.151043e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 239 + CG2_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.681459e-05 ; 0.415940 -2.681459e-05 0.000000e+00 6.368065e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 240 + CG2_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.337344e-05 ; 0.411207 -2.337344e-05 0.000000e+00 2.815975e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 241 + CG2_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.306536e-05 ; 0.391751 -1.306536e-05 0.000000e+00 3.661045e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 242 + CG2_Lyso_27 C_Lyso_29 1 0.000000e+00 3.757215e-06 ; 0.353106 -3.757215e-06 0.000000e+00 4.011399e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 243 + CG2_Lyso_27 O_Lyso_29 1 0.000000e+00 4.663748e-06 ; 0.359524 -4.663748e-06 0.000000e+00 4.256398e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 244 + CG2_Lyso_27 N_Lyso_30 1 0.000000e+00 3.112928e-06 ; 0.347614 -3.112928e-06 0.000000e+00 1.250462e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 245 + CG2_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.686918e-05 ; 0.400182 -1.686918e-05 0.000000e+00 2.171323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 246 + CG2_Lyso_27 C_Lyso_30 1 0.000000e+00 5.660916e-06 ; 0.365376 -5.660916e-06 0.000000e+00 5.255780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 247 + CG2_Lyso_27 O_Lyso_30 1 0.000000e+00 3.216512e-06 ; 0.348564 -3.216512e-06 0.000000e+00 6.706730e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 248 CG2_Lyso_27 N_Lyso_31 1 5.994743e-03 4.027763e-05 ; 0.434392 2.230577e-01 1.053698e-01 9.896100e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 249 CG2_Lyso_27 CA_Lyso_31 1 7.363491e-03 5.134883e-05 ; 0.437094 2.639836e-01 9.992105e-01 6.216607e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 250 CG2_Lyso_27 CB_Lyso_31 1 2.194735e-03 4.664360e-06 ; 0.358565 2.581739e-01 1.000000e+00 6.957422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 251 @@ -22374,9 +24164,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 NE2_Lyso_31 1 3.899155e-03 2.582218e-05 ; 0.433348 1.471933e-01 8.516185e-02 5.013660e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 229 256 CG2_Lyso_27 C_Lyso_31 1 7.145172e-03 3.930698e-05 ; 0.420155 3.247100e-01 7.451131e-01 8.064425e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 257 CG2_Lyso_27 O_Lyso_31 1 2.196494e-03 3.579339e-06 ; 0.343041 3.369747e-01 9.434471e-01 1.413157e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 229 258 - CG2_Lyso_27 N_Lyso_32 1 0.000000e+00 3.255598e-06 ; 0.348915 -3.255598e-06 4.241875e-04 3.424550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 229 259 CG2_Lyso_27 CA_Lyso_32 1 6.001473e-03 1.171758e-04 ; 0.518916 7.684538e-02 7.500110e-03 1.709515e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 260 - CG2_Lyso_27 C_Lyso_32 1 0.000000e+00 4.761413e-06 ; 0.360145 -4.761413e-06 1.372172e-03 1.546050e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 229 265 + CG2_Lyso_27 CB_Lyso_32 1 0.000000e+00 1.203274e-05 ; 0.389072 -1.203274e-05 0.000000e+00 1.928167e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 261 + CG2_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.265970e-05 ; 0.390723 -1.265970e-05 0.000000e+00 8.332847e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 262 + CG2_Lyso_27 CD1_Lyso_32 1 0.000000e+00 9.288661e-06 ; 0.380770 -9.288661e-06 0.000000e+00 7.611160e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 263 + CG2_Lyso_27 CD2_Lyso_32 1 0.000000e+00 9.288661e-06 ; 0.380770 -9.288661e-06 0.000000e+00 7.611160e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 264 CG2_Lyso_27 CA_Lyso_33 1 1.533727e-02 2.467535e-04 ; 0.502442 2.383267e-01 1.413577e-01 3.575325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 268 CG2_Lyso_27 CB_Lyso_33 1 1.047566e-02 9.804752e-05 ; 0.459067 2.798122e-01 3.140595e-01 5.178250e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 269 CG2_Lyso_27 CG_Lyso_33 1 2.964164e-03 7.209021e-06 ; 0.366715 3.046969e-01 9.999870e-01 2.842175e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 270 @@ -22387,15 +24179,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_27 CG_Lyso_46 1 1.307863e-02 1.258593e-04 ; 0.461198 3.397653e-01 9.954933e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 363 CG2_Lyso_27 CD1_Lyso_46 1 2.565317e-03 4.838861e-06 ; 0.351507 3.400000e-01 9.999999e-01 6.031000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 364 CG2_Lyso_27 CD2_Lyso_46 1 2.565317e-03 4.838861e-06 ; 0.351507 3.400000e-01 9.999999e-01 6.031000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 365 - CG2_Lyso_27 CG1_Lyso_50 1 0.000000e+00 1.250655e-05 ; 0.390327 -1.250655e-05 8.227125e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 393 CG2_Lyso_27 CD_Lyso_50 1 2.958104e-03 3.064040e-05 ; 0.466889 7.139578e-02 5.692225e-03 7.325000e-07 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 395 CG2_Lyso_27 CB_Lyso_58 1 1.909407e-02 3.430335e-04 ; 0.511768 2.657054e-01 2.393989e-01 2.351250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 449 CG2_Lyso_27 CG1_Lyso_58 1 1.022952e-02 8.176938e-05 ; 0.447153 3.199335e-01 6.796808e-01 3.678250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 450 CG2_Lyso_27 CG2_Lyso_58 1 9.990979e-03 9.683898e-05 ; 0.461750 2.576949e-01 2.052007e-01 2.465250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 451 CG2_Lyso_27 CD_Lyso_58 1 2.932554e-03 6.347188e-06 ; 0.359658 3.387276e-01 9.758126e-01 4.994500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 452 CG2_Lyso_27 CA_Lyso_63 1 1.032457e-02 2.045109e-04 ; 0.520165 1.303068e-01 1.768480e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 489 - CG2_Lyso_27 CB_Lyso_63 1 0.000000e+00 1.198890e-05 ; 0.388954 -1.198890e-05 1.088725e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 490 - CG2_Lyso_27 CA_Lyso_66 1 0.000000e+00 3.080548e-05 ; 0.420777 -3.080548e-05 2.054275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 512 CG2_Lyso_27 CB_Lyso_66 1 1.241517e-02 1.341668e-04 ; 0.470199 2.872104e-01 3.621083e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 229 513 CG2_Lyso_27 CG_Lyso_66 1 1.237622e-02 1.138234e-04 ; 0.457728 3.364223e-01 9.334718e-01 2.429500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 229 514 CG2_Lyso_27 CD1_Lyso_66 1 1.228403e-03 1.348926e-06 ; 0.321199 2.796619e-01 3.131530e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 229 515 @@ -22404,15 +24193,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_27 O_Lyso_27 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.029347e-03 2.468559e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 232 CD_Lyso_27 N_Lyso_28 1 3.577736e-04 4.525373e-07 ; 0.328857 7.071348e-02 9.943119e-01 2.550187e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 233 CD_Lyso_27 CA_Lyso_28 1 2.834404e-03 1.968253e-05 ; 0.436787 1.020429e-01 5.799435e-01 8.139846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 234 + CD_Lyso_27 C_Lyso_28 1 0.000000e+00 2.811148e-06 ; 0.344673 -2.811148e-06 0.000000e+00 2.579995e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 235 + CD_Lyso_27 O_Lyso_28 1 0.000000e+00 2.500820e-06 ; 0.341329 -2.500820e-06 0.000000e+00 5.484613e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 236 + CD_Lyso_27 N_Lyso_29 1 0.000000e+00 1.415674e-06 ; 0.325522 -1.415674e-06 0.000000e+00 9.795800e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 237 + CD_Lyso_27 CA_Lyso_29 1 0.000000e+00 1.444729e-05 ; 0.395047 -1.444729e-05 0.000000e+00 2.554550e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 238 + CD_Lyso_27 CB_Lyso_29 1 0.000000e+00 2.384789e-05 ; 0.411896 -2.384789e-05 0.000000e+00 3.088701e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 239 + CD_Lyso_27 CG1_Lyso_29 1 0.000000e+00 1.258918e-05 ; 0.390541 -1.258918e-05 0.000000e+00 2.555618e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 240 + CD_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.214729e-05 ; 0.389380 -1.214729e-05 0.000000e+00 1.128797e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 241 + CD_Lyso_27 CD_Lyso_29 1 0.000000e+00 1.011816e-05 ; 0.383494 -1.011816e-05 0.000000e+00 1.768353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 242 + CD_Lyso_27 C_Lyso_29 1 0.000000e+00 2.175771e-06 ; 0.337392 -2.175771e-06 0.000000e+00 9.750262e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 243 + CD_Lyso_27 O_Lyso_29 1 0.000000e+00 3.323523e-06 ; 0.349516 -3.323523e-06 0.000000e+00 1.670420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 244 + CD_Lyso_27 N_Lyso_30 1 0.000000e+00 3.159229e-06 ; 0.348042 -3.159229e-06 0.000000e+00 3.889315e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 230 245 + CD_Lyso_27 CA_Lyso_30 1 0.000000e+00 1.324505e-05 ; 0.392197 -1.324505e-05 0.000000e+00 1.171702e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 246 + CD_Lyso_27 C_Lyso_30 1 0.000000e+00 5.222728e-06 ; 0.362932 -5.222728e-06 0.000000e+00 2.865470e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 247 + CD_Lyso_27 O_Lyso_30 1 0.000000e+00 1.685793e-06 ; 0.330294 -1.685793e-06 0.000000e+00 3.177550e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 248 + CD_Lyso_27 CA_Lyso_31 1 0.000000e+00 2.768911e-05 ; 0.417054 -2.768911e-05 0.000000e+00 4.281325e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 250 + CD_Lyso_27 CB_Lyso_31 1 0.000000e+00 1.344968e-05 ; 0.392699 -1.344968e-05 0.000000e+00 4.311557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 251 + CD_Lyso_27 CG_Lyso_31 1 0.000000e+00 5.164602e-06 ; 0.362593 -5.164602e-06 0.000000e+00 2.643930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 252 + CD_Lyso_27 ND1_Lyso_31 1 0.000000e+00 4.104944e-06 ; 0.355721 -4.104944e-06 0.000000e+00 3.619760e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 230 253 + CD_Lyso_27 CD2_Lyso_31 1 0.000000e+00 5.601142e-06 ; 0.365053 -5.601142e-06 0.000000e+00 4.838392e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 254 + CD_Lyso_27 CE1_Lyso_31 1 0.000000e+00 5.935465e-06 ; 0.366821 -5.935465e-06 0.000000e+00 6.184960e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 255 + CD_Lyso_27 NE2_Lyso_31 1 0.000000e+00 4.314818e-06 ; 0.357202 -4.314818e-06 0.000000e+00 5.301572e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 230 256 + CD_Lyso_27 CA_Lyso_32 1 0.000000e+00 2.445834e-05 ; 0.412764 -2.445834e-05 0.000000e+00 1.757370e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 260 + CD_Lyso_27 CB_Lyso_32 1 0.000000e+00 1.207537e-05 ; 0.389187 -1.207537e-05 0.000000e+00 1.975422e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 261 + CD_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.850403e-05 ; 0.403279 -1.850403e-05 0.000000e+00 7.191445e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 262 + CD_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.293919e-05 ; 0.391434 -1.293919e-05 0.000000e+00 6.260290e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 263 + CD_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.293919e-05 ; 0.391434 -1.293919e-05 0.000000e+00 6.260290e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 264 CD_Lyso_27 CG_Lyso_33 1 1.621221e-02 2.798329e-04 ; 0.508366 2.348150e-01 3.244279e-01 3.538147e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 270 CD_Lyso_27 CD1_Lyso_33 1 7.574283e-03 5.119728e-05 ; 0.434828 2.801406e-01 7.279049e-01 3.318540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 271 CD_Lyso_27 CD2_Lyso_33 1 7.574283e-03 5.119728e-05 ; 0.434828 2.801406e-01 7.279049e-01 3.318540e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 272 - CD_Lyso_27 CA_Lyso_46 1 0.000000e+00 2.875445e-05 ; 0.418368 -2.875445e-05 3.615450e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 361 CD_Lyso_27 CB_Lyso_46 1 1.308313e-02 1.677038e-04 ; 0.483770 2.551645e-01 1.954483e-01 1.472000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 362 CD_Lyso_27 CG_Lyso_46 1 7.271205e-03 3.911346e-05 ; 0.418588 3.379298e-01 9.609478e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 363 CD_Lyso_27 CD1_Lyso_46 1 1.573402e-03 1.821041e-06 ; 0.324026 3.398597e-01 9.973043e-01 2.497500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 364 CD_Lyso_27 CD2_Lyso_46 1 1.573402e-03 1.821041e-06 ; 0.324026 3.398597e-01 9.973043e-01 2.497500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 230 365 - CD_Lyso_27 CB_Lyso_54 1 0.000000e+00 3.079670e-05 ; 0.420767 -3.079670e-05 2.059250e-04 5.001750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 230 423 CD_Lyso_27 CA_Lyso_56 1 1.076956e-02 9.659733e-05 ; 0.455821 3.001725e-01 4.646890e-01 5.281750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 230 437 CD_Lyso_27 C_Lyso_56 1 4.764674e-03 1.759236e-05 ; 0.393141 3.226133e-01 7.156485e-01 2.565750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 230 438 CD_Lyso_27 O_Lyso_56 1 1.383940e-03 1.427721e-06 ; 0.317874 3.353750e-01 9.148489e-01 2.500000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 230 439 @@ -22431,24 +24244,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_27 O_Lyso_28 1 0.000000e+00 2.445375e-06 ; 0.340692 -2.445375e-06 1.000000e+00 8.954613e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 236 C_Lyso_27 N_Lyso_29 1 0.000000e+00 3.456498e-06 ; 0.350660 -3.456498e-06 9.999776e-01 9.230284e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 237 C_Lyso_27 CA_Lyso_29 1 0.000000e+00 7.375416e-06 ; 0.373521 -7.375416e-06 1.000000e+00 6.095742e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 238 - C_Lyso_27 CB_Lyso_29 1 0.000000e+00 1.593500e-05 ; 0.398287 -1.593500e-05 1.142825e-04 1.647605e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 239 + C_Lyso_27 CB_Lyso_29 1 0.000000e+00 1.087916e-05 ; 0.385818 -1.087916e-05 1.142825e-04 1.647605e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 239 + C_Lyso_27 CG1_Lyso_29 1 0.000000e+00 5.107529e-06 ; 0.362258 -5.107529e-06 0.000000e+00 9.975345e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 240 + C_Lyso_27 CG2_Lyso_29 1 0.000000e+00 2.987545e-06 ; 0.346425 -2.987545e-06 0.000000e+00 3.468944e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 241 + C_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.373080e-06 ; 0.339841 -2.373080e-06 0.000000e+00 1.324100e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 242 C_Lyso_27 C_Lyso_29 1 3.646876e-03 1.921009e-05 ; 0.417127 1.730822e-01 8.632165e-01 3.087995e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 243 - C_Lyso_27 O_Lyso_29 1 0.000000e+00 7.102376e-07 ; 0.307339 -7.102376e-07 1.944175e-04 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 244 + C_Lyso_27 O_Lyso_29 1 0.000000e+00 4.570666e-07 ; 0.296255 -4.570666e-07 1.944175e-04 2.417094e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 244 C_Lyso_27 N_Lyso_30 1 2.670400e-03 7.859288e-06 ; 0.378560 2.268346e-01 9.377174e-01 1.192398e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 245 C_Lyso_27 CA_Lyso_30 1 6.878578e-03 4.922266e-05 ; 0.438980 2.403103e-01 8.688943e-01 8.525122e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 246 C_Lyso_27 C_Lyso_30 1 7.424629e-03 4.653167e-05 ; 0.429384 2.961699e-01 4.302425e-01 2.323625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 247 C_Lyso_27 N_Lyso_31 1 3.089149e-03 7.016997e-06 ; 0.362565 3.399903e-01 9.998138e-01 4.583000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 231 249 C_Lyso_27 CA_Lyso_31 1 7.197783e-03 3.809431e-05 ; 0.417456 3.399988e-01 9.999766e-01 5.555950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 250 C_Lyso_27 CB_Lyso_31 1 4.161567e-03 1.370799e-05 ; 0.385732 3.158494e-01 9.999841e-01 2.293235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 251 - C_Lyso_27 CG_Lyso_31 1 0.000000e+00 3.263109e-06 ; 0.348982 -3.263109e-06 2.703950e-04 2.218825e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 252 + C_Lyso_27 CD2_Lyso_31 1 0.000000e+00 2.666655e-06 ; 0.343160 -2.666655e-06 0.000000e+00 1.710315e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 254 + C_Lyso_27 CE1_Lyso_31 1 0.000000e+00 2.652892e-06 ; 0.343013 -2.652892e-06 0.000000e+00 1.652067e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 255 C_Lyso_27 C_Lyso_31 1 7.194289e-03 4.754207e-05 ; 0.433193 2.721684e-01 2.711023e-01 3.795750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 231 257 C_Lyso_27 O_Lyso_31 1 3.912281e-03 1.210636e-05 ; 0.381737 3.160722e-01 6.310095e-01 1.083800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 231 258 - C_Lyso_27 CG_Lyso_33 1 0.000000e+00 2.003499e-05 ; 0.405959 -2.003499e-05 4.349250e-05 5.389225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 270 - C_Lyso_27 CD1_Lyso_33 1 0.000000e+00 7.960581e-06 ; 0.375906 -7.960581e-06 1.637000e-05 9.328200e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 271 - C_Lyso_27 CD2_Lyso_33 1 0.000000e+00 7.960581e-06 ; 0.375906 -7.960581e-06 1.637000e-05 9.328200e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 272 - C_Lyso_27 CG1_Lyso_58 1 0.000000e+00 8.614965e-06 ; 0.378388 -8.614965e-06 1.365800e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 231 450 + C_Lyso_27 CG_Lyso_32 1 0.000000e+00 1.443586e-05 ; 0.395021 -1.443586e-05 0.000000e+00 2.883520e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 262 + C_Lyso_27 CD1_Lyso_32 1 0.000000e+00 5.190350e-06 ; 0.362744 -5.190350e-06 0.000000e+00 2.739872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 263 + C_Lyso_27 CD2_Lyso_32 1 0.000000e+00 5.190350e-06 ; 0.362744 -5.190350e-06 0.000000e+00 2.739872e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 264 C_Lyso_27 CD_Lyso_58 1 8.548613e-03 6.542883e-05 ; 0.443928 2.792301e-01 3.105613e-01 2.500000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 452 - C_Lyso_27 CG_Lyso_66 1 0.000000e+00 1.734732e-05 ; 0.401115 -1.734732e-05 1.673075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 231 514 C_Lyso_27 CD1_Lyso_66 1 5.963011e-03 4.414233e-05 ; 0.441467 2.013798e-01 6.943121e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 515 C_Lyso_27 CD2_Lyso_66 1 5.963011e-03 4.414233e-05 ; 0.441467 2.013798e-01 6.943121e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 231 516 O_Lyso_27 O_Lyso_27 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 232 @@ -22457,6 +24272,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 N_Lyso_29 1 0.000000e+00 5.599322e-07 ; 0.301308 -5.599322e-07 9.999966e-01 4.110458e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 232 237 O_Lyso_27 CA_Lyso_29 1 7.023424e-04 1.589170e-06 ; 0.362329 7.760103e-02 1.000000e+00 2.246417e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 238 O_Lyso_27 CB_Lyso_29 1 0.000000e+00 4.038106e-05 ; 0.430376 -4.038106e-05 1.620588e-02 6.380770e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 239 + O_Lyso_27 CG1_Lyso_29 1 0.000000e+00 2.621442e-06 ; 0.342672 -2.621442e-06 0.000000e+00 6.038199e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 232 240 + O_Lyso_27 CG2_Lyso_29 1 0.000000e+00 1.265751e-06 ; 0.322499 -1.265751e-06 0.000000e+00 2.559696e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 241 + O_Lyso_27 CD_Lyso_29 1 0.000000e+00 2.131373e-06 ; 0.336813 -2.131373e-06 0.000000e+00 1.770377e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 242 O_Lyso_27 C_Lyso_29 1 1.031466e-03 1.292630e-06 ; 0.328350 2.057670e-01 9.992021e-01 1.905743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 243 O_Lyso_27 O_Lyso_29 1 1.166148e-03 3.047380e-06 ; 0.371132 1.115631e-01 9.829750e-01 1.148716e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 232 244 O_Lyso_27 N_Lyso_30 1 5.192855e-04 3.077179e-07 ; 0.289817 2.190785e-01 9.999232e-01 1.476161e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 232 245 @@ -22467,8 +24285,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 CA_Lyso_31 1 1.379443e-03 1.452627e-06 ; 0.318964 3.274868e-01 1.000000e+00 1.833167e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 250 O_Lyso_27 CB_Lyso_31 1 7.602615e-04 5.007911e-07 ; 0.294973 2.885423e-01 1.000000e+00 3.878470e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 232 251 O_Lyso_27 CG_Lyso_31 1 2.709831e-03 1.045261e-05 ; 0.396017 1.756303e-01 5.311154e-02 1.809052e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 252 + O_Lyso_27 ND1_Lyso_31 1 0.000000e+00 6.748684e-07 ; 0.306033 -6.748684e-07 0.000000e+00 2.306120e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 232 253 + O_Lyso_27 CD2_Lyso_31 1 0.000000e+00 9.199731e-07 ; 0.314037 -9.199731e-07 0.000000e+00 3.008020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 254 + O_Lyso_27 CE1_Lyso_31 1 0.000000e+00 9.219309e-07 ; 0.314093 -9.219309e-07 0.000000e+00 3.054975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 255 + O_Lyso_27 NE2_Lyso_31 1 0.000000e+00 6.947900e-07 ; 0.306776 -6.947900e-07 0.000000e+00 2.836525e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 232 256 O_Lyso_27 C_Lyso_31 1 3.327031e-03 8.206857e-06 ; 0.367581 3.371916e-01 9.473927e-01 2.427125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 232 257 O_Lyso_27 O_Lyso_31 1 1.573841e-03 2.011798e-06 ; 0.329436 3.078063e-01 9.999981e-01 2.677137e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 232 258 + O_Lyso_27 CG_Lyso_32 1 0.000000e+00 4.392106e-06 ; 0.357731 -4.392106e-06 0.000000e+00 5.817522e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 232 262 + O_Lyso_27 CD1_Lyso_32 1 0.000000e+00 1.784311e-06 ; 0.331861 -1.784311e-06 0.000000e+00 4.877695e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 263 + O_Lyso_27 CD2_Lyso_32 1 0.000000e+00 1.784311e-06 ; 0.331861 -1.784311e-06 0.000000e+00 4.877695e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 232 264 O_Lyso_27 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 266 O_Lyso_27 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 274 O_Lyso_27 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 232 281 @@ -22645,11 +24470,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_27 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 232 1283 O_Lyso_27 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 232 1284 N_Lyso_28 CA_Lyso_29 1 0.000000e+00 1.174627e-05 ; 0.388292 -1.174627e-05 1.000000e+00 9.997853e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 238 - N_Lyso_28 CB_Lyso_29 1 0.000000e+00 1.145211e-05 ; 0.387472 -1.145211e-05 3.107750e-05 2.557028e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 239 + N_Lyso_28 CB_Lyso_29 1 0.000000e+00 7.010121e-06 ; 0.371944 -7.010121e-06 3.107750e-05 2.557028e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 239 + N_Lyso_28 CG1_Lyso_29 1 0.000000e+00 3.161559e-06 ; 0.348063 -3.161559e-06 0.000000e+00 1.474064e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 240 + N_Lyso_28 CG2_Lyso_29 1 0.000000e+00 1.747268e-06 ; 0.331281 -1.747268e-06 0.000000e+00 4.564925e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 241 + N_Lyso_28 CD_Lyso_29 1 0.000000e+00 1.580278e-06 ; 0.328519 -1.580278e-06 0.000000e+00 9.265332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 242 N_Lyso_28 C_Lyso_29 1 0.000000e+00 4.312203e-06 ; 0.357184 -4.312203e-06 2.596291e-02 3.832733e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 243 + N_Lyso_28 O_Lyso_29 1 0.000000e+00 2.114188e-07 ; 0.277819 -2.114188e-07 0.000000e+00 1.263077e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 233 244 N_Lyso_28 N_Lyso_30 1 1.290361e-03 4.823785e-06 ; 0.393955 8.629286e-02 5.029834e-02 9.558872e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 233 245 - N_Lyso_28 CA_Lyso_30 1 0.000000e+00 3.827471e-06 ; 0.353652 -3.827471e-06 1.100565e-03 1.302622e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 246 N_Lyso_28 CB_Lyso_31 1 5.339105e-03 4.026066e-05 ; 0.442828 1.770093e-01 1.076352e-01 3.570200e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 251 + N_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.212285e-06 ; 0.321342 -1.212285e-06 0.000000e+00 2.075225e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 233 253 + N_Lyso_28 CD2_Lyso_31 1 0.000000e+00 1.617388e-06 ; 0.329156 -1.617388e-06 0.000000e+00 2.314400e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 254 + N_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.603815e-06 ; 0.328924 -1.603815e-06 0.000000e+00 2.182060e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 233 255 + N_Lyso_28 NE2_Lyso_31 1 0.000000e+00 1.176835e-06 ; 0.320548 -1.176835e-06 0.000000e+00 1.695675e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 233 256 + N_Lyso_28 CG_Lyso_32 1 0.000000e+00 8.350589e-06 ; 0.377407 -8.350589e-06 0.000000e+00 2.815490e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 262 + N_Lyso_28 CD1_Lyso_32 1 0.000000e+00 3.074221e-06 ; 0.347252 -3.074221e-06 0.000000e+00 3.175522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 263 + N_Lyso_28 CD2_Lyso_32 1 0.000000e+00 3.074221e-06 ; 0.347252 -3.074221e-06 0.000000e+00 3.175522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 264 N_Lyso_28 CG1_Lyso_58 1 6.468979e-03 4.705837e-05 ; 0.440183 2.223180e-01 1.038807e-01 1.946250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 233 450 N_Lyso_28 CD_Lyso_58 1 4.621858e-03 1.643076e-05 ; 0.390667 3.250240e-01 7.496290e-01 2.499750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 233 452 N_Lyso_28 CA_Lyso_63 1 6.401694e-03 7.224358e-05 ; 0.473606 1.418177e-01 2.206970e-02 8.812500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 233 489 @@ -22664,9 +24499,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_28 O_Lyso_29 1 0.000000e+00 1.963504e-05 ; 0.405278 -1.963504e-05 3.925640e-02 4.422903e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 244 CA_Lyso_28 N_Lyso_30 1 0.000000e+00 6.103295e-06 ; 0.367675 -6.103295e-06 9.699844e-01 3.491641e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 234 245 CA_Lyso_28 CA_Lyso_30 1 0.000000e+00 2.267137e-05 ; 0.410163 -2.267137e-05 2.595314e-01 1.520211e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 246 + CA_Lyso_28 C_Lyso_30 1 0.000000e+00 2.039321e-06 ; 0.335576 -2.039321e-06 0.000000e+00 7.927825e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 247 + CA_Lyso_28 O_Lyso_30 1 0.000000e+00 1.296711e-06 ; 0.323150 -1.296711e-06 0.000000e+00 2.498442e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 248 CA_Lyso_28 N_Lyso_31 1 3.427943e-03 2.714178e-05 ; 0.446444 1.082353e-01 5.633203e-02 7.018372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 234 249 CA_Lyso_28 CA_Lyso_31 1 1.337675e-02 2.953828e-04 ; 0.529670 1.514454e-01 4.178375e-01 2.266640e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 250 CA_Lyso_28 CB_Lyso_31 1 8.424747e-03 1.049349e-04 ; 0.481460 1.690961e-01 7.150409e-01 2.761847e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 251 + CA_Lyso_28 CG_Lyso_31 1 0.000000e+00 3.060704e-06 ; 0.347124 -3.060704e-06 0.000000e+00 1.131369e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 252 + CA_Lyso_28 ND1_Lyso_31 1 0.000000e+00 7.721058e-06 ; 0.374950 -7.721058e-06 0.000000e+00 1.133830e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 234 253 + CA_Lyso_28 CD2_Lyso_31 1 0.000000e+00 7.483700e-06 ; 0.373975 -7.483700e-06 0.000000e+00 1.281646e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 254 + CA_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.081854e-05 ; 0.385639 -1.081854e-05 0.000000e+00 1.115143e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 255 + CA_Lyso_28 NE2_Lyso_31 1 0.000000e+00 4.894757e-06 ; 0.360975 -4.894757e-06 0.000000e+00 9.244067e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 234 256 + CA_Lyso_28 C_Lyso_31 1 0.000000e+00 6.851820e-06 ; 0.371236 -6.851820e-06 0.000000e+00 2.460012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 234 257 + CA_Lyso_28 O_Lyso_31 1 0.000000e+00 2.390748e-06 ; 0.340051 -2.390748e-06 0.000000e+00 4.868297e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 234 258 + CA_Lyso_28 CA_Lyso_32 1 0.000000e+00 3.541779e-05 ; 0.425698 -3.541779e-05 0.000000e+00 3.023610e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 260 + CA_Lyso_28 CB_Lyso_32 1 0.000000e+00 1.777679e-05 ; 0.401934 -1.777679e-05 0.000000e+00 3.880555e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 261 + CA_Lyso_28 CG_Lyso_32 1 0.000000e+00 2.067860e-05 ; 0.407030 -2.067860e-05 0.000000e+00 1.711507e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 262 + CA_Lyso_28 CD1_Lyso_32 1 0.000000e+00 1.196046e-05 ; 0.388877 -1.196046e-05 0.000000e+00 1.355326e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 263 + CA_Lyso_28 CD2_Lyso_32 1 0.000000e+00 1.196046e-05 ; 0.388877 -1.196046e-05 0.000000e+00 1.355326e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 264 + CA_Lyso_28 CG_Lyso_33 1 0.000000e+00 3.687621e-05 ; 0.427132 -3.687621e-05 0.000000e+00 4.081138e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 270 + CA_Lyso_28 CD1_Lyso_33 1 0.000000e+00 1.319877e-05 ; 0.392083 -1.319877e-05 0.000000e+00 3.738920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 271 + CA_Lyso_28 CD2_Lyso_33 1 0.000000e+00 1.319877e-05 ; 0.392083 -1.319877e-05 0.000000e+00 3.738920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 272 CA_Lyso_28 CG1_Lyso_58 1 1.475582e-02 1.757636e-04 ; 0.477890 3.096973e-01 5.581634e-01 2.500250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 450 CA_Lyso_28 CD_Lyso_58 1 5.382470e-03 2.141213e-05 ; 0.398058 3.382544e-01 9.669687e-01 2.501250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 452 CA_Lyso_28 CA_Lyso_63 1 1.016416e-02 7.597942e-05 ; 0.442185 3.399278e-01 9.986110e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 489 @@ -22677,21 +24529,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_28 CG_Lyso_66 1 1.412448e-02 3.007724e-04 ; 0.526475 1.658238e-01 3.502791e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 514 CA_Lyso_28 CD1_Lyso_66 1 7.529172e-03 6.505314e-05 ; 0.452988 2.178543e-01 9.533057e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 515 CA_Lyso_28 CD2_Lyso_66 1 7.529172e-03 6.505314e-05 ; 0.452988 2.178543e-01 9.533057e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 234 516 - CA_Lyso_28 CA_Lyso_67 1 0.000000e+00 4.706480e-05 ; 0.435904 -4.706480e-05 6.259000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 234 520 - CA_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.794224e-05 ; 0.402244 -1.794224e-05 4.987875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 234 521 C_Lyso_28 CG1_Lyso_29 1 0.000000e+00 3.151427e-06 ; 0.347970 -3.151427e-06 9.999808e-01 9.996574e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 240 C_Lyso_28 CG2_Lyso_29 1 0.000000e+00 4.958127e-05 ; 0.437801 -4.958127e-05 9.990300e-01 9.828339e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 241 C_Lyso_28 CD_Lyso_29 1 0.000000e+00 8.237514e-06 ; 0.376978 -8.237514e-06 7.647389e-01 3.780379e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 242 C_Lyso_28 O_Lyso_29 1 0.000000e+00 1.224394e-05 ; 0.389637 -1.224394e-05 9.002099e-01 9.260937e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 244 C_Lyso_28 N_Lyso_30 1 0.000000e+00 2.093739e-06 ; 0.336313 -2.093739e-06 9.999940e-01 9.837514e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 235 245 C_Lyso_28 CA_Lyso_30 1 0.000000e+00 8.417931e-06 ; 0.377660 -8.417931e-06 9.393470e-01 6.913993e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 246 - C_Lyso_28 C_Lyso_30 1 0.000000e+00 1.556486e-06 ; 0.328104 -1.556486e-06 1.400732e-03 4.543715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 247 + C_Lyso_28 C_Lyso_30 1 0.000000e+00 1.545261e-06 ; 0.327907 -1.545261e-06 1.400732e-03 4.543715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 247 + C_Lyso_28 O_Lyso_30 1 0.000000e+00 7.910515e-07 ; 0.310111 -7.910515e-07 0.000000e+00 7.565905e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 248 C_Lyso_28 N_Lyso_31 1 0.000000e+00 5.500614e-06 ; 0.364503 -5.500614e-06 3.878025e-02 2.399682e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 235 249 C_Lyso_28 CA_Lyso_31 1 0.000000e+00 8.713530e-05 ; 0.458863 -8.713530e-05 1.234475e-02 3.190714e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 250 C_Lyso_28 CB_Lyso_31 1 0.000000e+00 5.286418e-05 ; 0.440146 -5.286418e-05 1.685218e-02 2.962946e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 251 + C_Lyso_28 CG_Lyso_31 1 0.000000e+00 8.672708e-07 ; 0.312497 -8.672708e-07 0.000000e+00 6.672982e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 252 + C_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.668560e-06 ; 0.330011 -1.668560e-06 0.000000e+00 9.108520e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 235 253 + C_Lyso_28 CD2_Lyso_31 1 0.000000e+00 2.188476e-06 ; 0.337555 -2.188476e-06 0.000000e+00 9.726332e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 254 + C_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.844925e-06 ; 0.332786 -1.844925e-06 0.000000e+00 6.904782e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 255 + C_Lyso_28 NE2_Lyso_31 1 0.000000e+00 2.354293e-06 ; 0.339616 -2.354293e-06 0.000000e+00 4.993032e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 235 256 + C_Lyso_28 C_Lyso_31 1 0.000000e+00 2.683677e-06 ; 0.343342 -2.683677e-06 0.000000e+00 1.785205e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 235 257 + C_Lyso_28 O_Lyso_31 1 0.000000e+00 9.672635e-07 ; 0.315352 -9.672635e-07 0.000000e+00 4.372907e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 235 258 + C_Lyso_28 CB_Lyso_32 1 0.000000e+00 6.395743e-06 ; 0.369112 -6.395743e-06 0.000000e+00 1.535835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 261 + C_Lyso_28 CG_Lyso_32 1 0.000000e+00 4.650485e-06 ; 0.359439 -4.650485e-06 0.000000e+00 6.826727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 262 + C_Lyso_28 CD1_Lyso_32 1 0.000000e+00 5.602680e-06 ; 0.365062 -5.602680e-06 0.000000e+00 4.848702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 263 + C_Lyso_28 CD2_Lyso_32 1 0.000000e+00 5.602680e-06 ; 0.365062 -5.602680e-06 0.000000e+00 4.848702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 264 C_Lyso_28 CA_Lyso_63 1 1.190857e-02 1.613133e-04 ; 0.488242 2.197807e-01 9.893058e-02 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 235 489 C_Lyso_28 CB_Lyso_63 1 7.687007e-03 5.017449e-05 ; 0.432302 2.944229e-01 4.160193e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 235 490 - C_Lyso_28 CB_Lyso_67 1 0.000000e+00 1.007939e-05 ; 0.383371 -1.007939e-05 3.009250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 235 521 O_Lyso_28 O_Lyso_28 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 236 O_Lyso_28 CB_Lyso_29 1 0.000000e+00 9.156100e-06 ; 0.380314 -9.156100e-06 1.000000e+00 9.999976e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 239 O_Lyso_28 CG1_Lyso_29 1 0.000000e+00 2.434646e-06 ; 0.340567 -2.434646e-06 9.949748e-01 5.489614e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 240 @@ -22701,9 +24562,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_28 O_Lyso_29 1 0.000000e+00 4.932514e-05 ; 0.437612 -4.932514e-05 7.072344e-01 9.411027e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 244 O_Lyso_28 N_Lyso_30 1 0.000000e+00 1.472664e-06 ; 0.326594 -1.472664e-06 9.455218e-01 7.785479e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 236 245 O_Lyso_28 CA_Lyso_30 1 0.000000e+00 7.045579e-06 ; 0.372100 -7.045579e-06 2.185343e-01 4.038639e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 246 - O_Lyso_28 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 248 - O_Lyso_28 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 258 - O_Lyso_28 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 266 + O_Lyso_28 C_Lyso_30 1 0.000000e+00 5.098518e-07 ; 0.298965 -5.098518e-07 0.000000e+00 4.346040e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 247 + O_Lyso_28 O_Lyso_30 1 0.000000e+00 1.025789e-05 ; 0.383932 -1.025789e-05 0.000000e+00 1.857078e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 248 + O_Lyso_28 N_Lyso_31 1 0.000000e+00 6.802077e-07 ; 0.306234 -6.802077e-07 0.000000e+00 2.533920e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 236 249 + O_Lyso_28 CA_Lyso_31 1 0.000000e+00 3.852226e-06 ; 0.353842 -3.852226e-06 0.000000e+00 3.214375e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 250 + O_Lyso_28 CB_Lyso_31 1 0.000000e+00 3.521250e-06 ; 0.351203 -3.521250e-06 0.000000e+00 2.926373e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 251 + O_Lyso_28 CG_Lyso_31 1 0.000000e+00 7.290937e-07 ; 0.308010 -7.290937e-07 0.000000e+00 8.744262e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 252 + O_Lyso_28 ND1_Lyso_31 1 0.000000e+00 1.616328e-06 ; 0.329138 -1.616328e-06 0.000000e+00 8.505082e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 236 253 + O_Lyso_28 CD2_Lyso_31 1 0.000000e+00 2.849751e-06 ; 0.345065 -2.849751e-06 0.000000e+00 9.436095e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 254 + O_Lyso_28 CE1_Lyso_31 1 0.000000e+00 1.301841e-06 ; 0.323256 -1.301841e-06 0.000000e+00 7.999542e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 255 + O_Lyso_28 NE2_Lyso_31 1 0.000000e+00 1.658076e-06 ; 0.329838 -1.658076e-06 0.000000e+00 5.553145e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 236 256 + O_Lyso_28 C_Lyso_31 1 0.000000e+00 9.724501e-07 ; 0.315492 -9.724501e-07 0.000000e+00 4.556080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 236 257 + O_Lyso_28 O_Lyso_31 1 0.000000e+00 1.272516e-05 ; 0.390891 -1.272516e-05 0.000000e+00 2.327516e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 258 + O_Lyso_28 CA_Lyso_32 1 0.000000e+00 4.445767e-06 ; 0.358093 -4.445767e-06 0.000000e+00 2.283340e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 260 + O_Lyso_28 CB_Lyso_32 1 0.000000e+00 2.166281e-06 ; 0.337269 -2.166281e-06 0.000000e+00 2.349407e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 236 261 + O_Lyso_28 CG_Lyso_32 1 0.000000e+00 4.148835e-06 ; 0.356036 -4.148835e-06 0.000000e+00 7.054320e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 236 262 + O_Lyso_28 CD1_Lyso_32 1 0.000000e+00 1.751301e-06 ; 0.331345 -1.751301e-06 0.000000e+00 4.225245e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 263 + O_Lyso_28 CD2_Lyso_32 1 0.000000e+00 1.751301e-06 ; 0.331345 -1.751301e-06 0.000000e+00 4.225245e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 264 + O_Lyso_28 O_Lyso_32 1 0.000000e+00 3.010707e-06 ; 0.346648 -3.010707e-06 0.000000e+00 1.474922e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 236 266 O_Lyso_28 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 274 O_Lyso_28 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 281 O_Lyso_28 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 290 @@ -22745,7 +24621,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_28 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 484 O_Lyso_28 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 485 O_Lyso_28 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 487 - O_Lyso_28 CB_Lyso_63 1 0.000000e+00 1.736594e-06 ; 0.331112 -1.736594e-06 5.238325e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 236 490 O_Lyso_28 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 236 492 O_Lyso_28 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 498 O_Lyso_28 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 236 499 @@ -22880,25 +24755,43 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_29 CD_Lyso_29 1 0.000000e+00 3.992797e-06 ; 0.354900 -3.992797e-06 1.000000e+00 9.404851e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 237 242 N_Lyso_29 CA_Lyso_30 1 0.000000e+00 4.121516e-06 ; 0.355840 -4.121516e-06 1.000000e+00 9.732053e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 246 N_Lyso_29 C_Lyso_30 1 0.000000e+00 4.181088e-06 ; 0.356266 -4.181088e-06 2.769757e-02 4.015624e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 247 + N_Lyso_29 O_Lyso_30 1 0.000000e+00 2.885291e-07 ; 0.285112 -2.885291e-07 0.000000e+00 3.810611e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 237 248 N_Lyso_29 N_Lyso_31 1 2.112508e-03 7.487004e-06 ; 0.390468 1.490146e-01 3.016061e-01 1.714468e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 237 249 N_Lyso_29 CA_Lyso_31 1 5.349876e-03 6.069882e-05 ; 0.474030 1.178819e-01 1.130672e-01 1.170040e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 250 N_Lyso_29 CB_Lyso_31 1 4.232979e-03 3.151648e-05 ; 0.441891 1.421329e-01 1.134301e-01 7.360850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 251 + N_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.339947e-06 ; 0.324034 -1.339947e-06 0.000000e+00 4.295007e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 237 253 + N_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.745096e-06 ; 0.331247 -1.745096e-06 0.000000e+00 4.027557e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 254 + N_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.632667e-06 ; 0.329414 -1.632667e-06 0.000000e+00 2.473000e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 255 + N_Lyso_29 NE2_Lyso_31 1 0.000000e+00 1.180980e-06 ; 0.320642 -1.180980e-06 0.000000e+00 1.736205e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 237 256 + N_Lyso_29 CG_Lyso_32 1 0.000000e+00 7.847898e-06 ; 0.375459 -7.847898e-06 0.000000e+00 1.823875e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 262 N_Lyso_29 CA_Lyso_63 1 6.806210e-03 6.898931e-05 ; 0.465207 1.678684e-01 3.643350e-02 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 489 N_Lyso_29 CB_Lyso_63 1 4.717253e-03 2.561656e-05 ; 0.419249 2.171688e-01 9.408129e-02 2.497000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 237 490 - N_Lyso_29 C_Lyso_63 1 0.000000e+00 2.264030e-06 ; 0.338512 -2.264030e-06 5.426750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 491 - N_Lyso_29 O_Lyso_63 1 0.000000e+00 6.151889e-07 ; 0.303681 -6.151889e-07 2.279850e-04 3.100000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 237 492 - N_Lyso_29 CA_Lyso_67 1 0.000000e+00 9.187478e-06 ; 0.380423 -9.187478e-06 3.579225e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 237 520 N_Lyso_29 CB_Lyso_67 1 3.814897e-03 2.774090e-05 ; 0.440156 1.311551e-01 1.797584e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 237 521 - N_Lyso_29 CG_Lyso_67 1 0.000000e+00 2.138270e-06 ; 0.336903 -2.138270e-06 9.364250e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 237 522 CA_Lyso_29 C_Lyso_30 1 0.000000e+00 1.565182e-05 ; 0.397692 -1.565182e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 247 - CA_Lyso_29 O_Lyso_30 1 0.000000e+00 8.326252e-06 ; 0.377315 -8.326252e-06 8.210000e-06 7.262272e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 248 + CA_Lyso_29 O_Lyso_30 1 0.000000e+00 5.045571e-06 ; 0.361889 -5.045571e-06 8.210000e-06 7.262272e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 248 CA_Lyso_29 N_Lyso_31 1 0.000000e+00 1.095618e-05 ; 0.386045 -1.095618e-05 9.997673e-01 2.895761e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 238 249 CA_Lyso_29 CA_Lyso_31 1 0.000000e+00 8.101863e-05 ; 0.456088 -8.101863e-05 9.971315e-01 2.891085e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 250 CA_Lyso_29 CB_Lyso_31 1 7.322414e-03 1.387801e-04 ; 0.516352 9.658762e-02 8.203291e-01 1.278816e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 251 + CA_Lyso_29 CG_Lyso_31 1 0.000000e+00 6.434094e-06 ; 0.369295 -6.434094e-06 0.000000e+00 2.199712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 252 + CA_Lyso_29 ND1_Lyso_31 1 0.000000e+00 7.427599e-06 ; 0.373741 -7.427599e-06 0.000000e+00 3.082651e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 238 253 + CA_Lyso_29 CD2_Lyso_31 1 0.000000e+00 9.249371e-06 ; 0.380636 -9.249371e-06 0.000000e+00 3.259370e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 254 + CA_Lyso_29 CE1_Lyso_31 1 0.000000e+00 7.497181e-06 ; 0.374031 -7.497181e-06 0.000000e+00 1.967481e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 255 + CA_Lyso_29 NE2_Lyso_31 1 0.000000e+00 4.959871e-06 ; 0.361373 -4.959871e-06 0.000000e+00 1.414321e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 238 256 + CA_Lyso_29 C_Lyso_31 1 0.000000e+00 6.134405e-06 ; 0.367830 -6.134405e-06 0.000000e+00 2.102706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 257 + CA_Lyso_29 O_Lyso_31 1 0.000000e+00 2.453097e-06 ; 0.340782 -2.453097e-06 0.000000e+00 3.051226e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 258 + CA_Lyso_29 N_Lyso_32 1 0.000000e+00 8.172781e-06 ; 0.376731 -8.172781e-06 0.000000e+00 2.414672e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 238 259 + CA_Lyso_29 CA_Lyso_32 1 0.000000e+00 2.179489e-05 ; 0.408818 -2.179489e-05 0.000000e+00 8.226917e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 260 + CA_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.161951e-05 ; 0.387941 -1.161951e-05 0.000000e+00 8.275637e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 261 + CA_Lyso_29 CG_Lyso_32 1 0.000000e+00 3.634985e-05 ; 0.426621 -3.634985e-05 0.000000e+00 2.405659e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 262 + CA_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.067630e-05 ; 0.385214 -1.067630e-05 0.000000e+00 1.183584e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 263 + CA_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.067630e-05 ; 0.385214 -1.067630e-05 0.000000e+00 1.183584e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 264 + CA_Lyso_29 O_Lyso_32 1 0.000000e+00 4.182809e-06 ; 0.356278 -4.182809e-06 0.000000e+00 1.508980e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 266 + CA_Lyso_29 CG_Lyso_33 1 0.000000e+00 7.712636e-05 ; 0.454221 -7.712636e-05 0.000000e+00 4.572280e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 270 + CA_Lyso_29 CD1_Lyso_33 1 0.000000e+00 2.760643e-05 ; 0.416950 -2.760643e-05 0.000000e+00 4.184870e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 271 + CA_Lyso_29 CD2_Lyso_33 1 0.000000e+00 2.760643e-05 ; 0.416950 -2.760643e-05 0.000000e+00 4.184870e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 272 + CA_Lyso_29 CG2_Lyso_34 1 0.000000e+00 2.479998e-05 ; 0.413242 -2.479998e-05 0.000000e+00 1.930887e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 279 CA_Lyso_29 CA_Lyso_63 1 1.919211e-02 6.002763e-04 ; 0.561313 1.534032e-01 2.758137e-02 2.402750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 489 CA_Lyso_29 CB_Lyso_63 1 1.169869e-02 2.083087e-04 ; 0.511009 1.642505e-01 3.398337e-02 2.011500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 238 490 - CA_Lyso_29 C_Lyso_63 1 0.000000e+00 1.441686e-05 ; 0.394978 -1.441686e-05 7.268950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 491 - CA_Lyso_29 O_Lyso_63 1 0.000000e+00 4.362851e-06 ; 0.357531 -4.362851e-06 1.036122e-03 2.292500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 238 492 CA_Lyso_29 CA_Lyso_67 1 3.332331e-02 9.582437e-04 ; 0.553505 2.897079e-01 3.799362e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 238 520 CA_Lyso_29 CB_Lyso_67 1 1.931147e-02 2.968714e-04 ; 0.498646 3.140525e-01 6.069558e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 238 521 CA_Lyso_29 CG_Lyso_67 1 1.159316e-02 1.286507e-04 ; 0.472282 2.611751e-01 2.194130e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 522 @@ -22907,8 +24800,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_29 CE1_Lyso_67 1 1.331266e-02 1.506621e-04 ; 0.473831 2.940801e-01 4.132839e-01 2.445000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 525 CA_Lyso_29 CE2_Lyso_67 1 1.331266e-02 1.506621e-04 ; 0.473831 2.940801e-01 4.132839e-01 2.445000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 526 CA_Lyso_29 CZ_Lyso_67 1 5.511241e-03 7.790086e-05 ; 0.491717 9.747573e-02 9.402242e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 238 527 - CA_Lyso_29 OD1_Lyso_70 1 0.000000e+00 7.190965e-06 ; 0.372734 -7.190965e-06 8.375000e-07 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 238 551 - CA_Lyso_29 OD2_Lyso_70 1 0.000000e+00 7.190965e-06 ; 0.372734 -7.190965e-06 8.375000e-07 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 238 552 CA_Lyso_29 CD1_Lyso_104 1 2.865416e-02 3.940112e-04 ; 0.489463 5.209629e-01 1.203308e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 808 CA_Lyso_29 CD2_Lyso_104 1 2.865416e-02 3.940112e-04 ; 0.489463 5.209629e-01 1.203308e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 809 CA_Lyso_29 CE1_Lyso_104 1 4.771551e-02 5.569334e-04 ; 0.476274 1.022012e+00 1.155569e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 810 @@ -22916,9 +24807,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_29 CZ_Lyso_104 1 4.228991e-02 4.678162e-04 ; 0.472034 9.557368e-01 8.567405e-02 8.505425e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 238 812 CB_Lyso_29 CA_Lyso_30 1 0.000000e+00 6.033615e-05 ; 0.445022 -6.033615e-05 9.999819e-01 9.999931e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 246 CB_Lyso_29 C_Lyso_30 1 0.000000e+00 1.278093e-04 ; 0.473747 -1.278093e-04 1.159599e-01 6.776089e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 247 + CB_Lyso_29 O_Lyso_30 1 0.000000e+00 4.730838e-06 ; 0.359952 -4.730838e-06 0.000000e+00 4.033247e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 248 CB_Lyso_29 N_Lyso_31 1 0.000000e+00 6.296512e-06 ; 0.368631 -6.296512e-06 3.987955e-03 1.523608e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 239 249 CB_Lyso_29 CA_Lyso_31 1 0.000000e+00 1.140366e-03 ; 0.568530 -1.140366e-03 8.787007e-03 1.611672e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 250 CB_Lyso_29 CB_Lyso_31 1 0.000000e+00 2.696082e-05 ; 0.416129 -2.696082e-05 1.553920e-03 8.645021e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 251 + CB_Lyso_29 CG_Lyso_31 1 0.000000e+00 7.231223e-06 ; 0.372907 -7.231223e-06 0.000000e+00 2.192600e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 252 + CB_Lyso_29 ND1_Lyso_31 1 0.000000e+00 8.436840e-06 ; 0.377730 -8.436840e-06 0.000000e+00 2.444460e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 239 253 + CB_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.291916e-05 ; 0.391384 -1.291916e-05 0.000000e+00 2.706803e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 254 + CB_Lyso_29 CE1_Lyso_31 1 0.000000e+00 9.682042e-06 ; 0.382088 -9.682042e-06 0.000000e+00 2.184675e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 255 + CB_Lyso_29 NE2_Lyso_31 1 0.000000e+00 6.899886e-06 ; 0.371453 -6.899886e-06 0.000000e+00 1.688800e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 239 256 + CB_Lyso_29 C_Lyso_31 1 0.000000e+00 8.125126e-06 ; 0.376547 -8.125126e-06 0.000000e+00 4.047644e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 257 + CB_Lyso_29 O_Lyso_31 1 0.000000e+00 5.077751e-06 ; 0.362081 -5.077751e-06 0.000000e+00 5.220599e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 258 + CB_Lyso_29 N_Lyso_32 1 0.000000e+00 8.861942e-06 ; 0.379281 -8.861942e-06 0.000000e+00 4.378867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 239 259 + CB_Lyso_29 CA_Lyso_32 1 0.000000e+00 3.220643e-05 ; 0.422340 -3.220643e-05 0.000000e+00 1.901014e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 260 + CB_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.683679e-05 ; 0.400118 -1.683679e-05 0.000000e+00 1.289189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 261 + CB_Lyso_29 CG_Lyso_32 1 0.000000e+00 4.308023e-05 ; 0.432703 -4.308023e-05 0.000000e+00 3.525998e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 262 + CB_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.543167e-05 ; 0.397223 -1.543167e-05 0.000000e+00 1.810353e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 263 + CB_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.543167e-05 ; 0.397223 -1.543167e-05 0.000000e+00 1.810353e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 264 + CB_Lyso_29 O_Lyso_32 1 0.000000e+00 4.532564e-06 ; 0.358670 -4.532564e-06 0.000000e+00 2.617867e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 239 266 + CB_Lyso_29 CA_Lyso_33 1 0.000000e+00 6.804716e-05 ; 0.449505 -6.804716e-05 0.000000e+00 1.847628e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 268 + CB_Lyso_29 CB_Lyso_33 1 0.000000e+00 3.389205e-05 ; 0.424139 -3.389205e-05 0.000000e+00 2.209312e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 269 + CB_Lyso_29 CG_Lyso_33 1 0.000000e+00 2.912223e-05 ; 0.418812 -2.912223e-05 0.000000e+00 1.057702e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 270 + CB_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.460821e-05 ; 0.395412 -1.460821e-05 0.000000e+00 7.963622e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 271 + CB_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.460821e-05 ; 0.395412 -1.460821e-05 0.000000e+00 7.963622e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 272 + CB_Lyso_29 CB_Lyso_34 1 0.000000e+00 7.153519e-05 ; 0.451381 -7.153519e-05 0.000000e+00 2.616952e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 277 + CB_Lyso_29 CG2_Lyso_34 1 0.000000e+00 2.675709e-05 ; 0.415866 -2.675709e-05 0.000000e+00 3.311450e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 279 CB_Lyso_29 CA_Lyso_63 1 2.051758e-02 5.650034e-04 ; 0.549525 1.862693e-01 5.191307e-02 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 239 489 CB_Lyso_29 CB_Lyso_63 1 1.154235e-02 1.862073e-04 ; 0.502671 1.788677e-01 4.502169e-02 2.364750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 239 490 CB_Lyso_29 C_Lyso_63 1 7.483147e-03 9.878958e-05 ; 0.486151 1.417090e-01 2.202356e-02 2.291250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 491 @@ -22932,10 +24845,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_29 CE1_Lyso_67 1 3.812679e-03 1.070573e-05 ; 0.375605 3.394566e-01 9.895982e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 525 CB_Lyso_29 CE2_Lyso_67 1 3.812679e-03 1.070573e-05 ; 0.375605 3.394566e-01 9.895982e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 526 CB_Lyso_29 CZ_Lyso_67 1 8.089508e-03 5.278145e-05 ; 0.432275 3.099580e-01 5.609706e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 239 527 - CB_Lyso_29 CB_Lyso_70 1 0.000000e+00 5.675892e-05 ; 0.442761 -5.675892e-05 8.525000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 239 549 - CB_Lyso_29 OD1_Lyso_70 1 0.000000e+00 4.079819e-06 ; 0.355539 -4.079819e-06 3.566025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 239 551 - CB_Lyso_29 OD2_Lyso_70 1 0.000000e+00 4.079819e-06 ; 0.355539 -4.079819e-06 3.566025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 239 552 - CB_Lyso_29 CG_Lyso_104 1 0.000000e+00 1.457340e-05 ; 0.395333 -1.457340e-05 5.200575e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 807 CB_Lyso_29 CD1_Lyso_104 1 3.663770e-02 3.456888e-04 ; 0.459684 9.707581e-01 9.168577e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 808 CB_Lyso_29 CD2_Lyso_104 1 3.663770e-02 3.456888e-04 ; 0.459684 9.707581e-01 9.168577e-02 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 809 CB_Lyso_29 CE1_Lyso_104 1 2.972510e-02 1.857119e-04 ; 0.429160 1.189452e+00 2.460936e-01 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 810 @@ -22943,16 +24852,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_29 CZ_Lyso_104 1 3.091405e-02 2.111936e-04 ; 0.435600 1.131283e+00 1.892548e-01 9.925125e-04 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 239 812 CG1_Lyso_29 O_Lyso_29 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.995143e-01 9.774613e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 244 CG1_Lyso_29 N_Lyso_30 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.248834e-01 9.867247e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 245 - CG1_Lyso_29 CA_Lyso_30 1 0.000000e+00 1.924415e-05 ; 0.404599 -1.924415e-05 1.255705e-03 4.386610e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 246 + CG1_Lyso_29 CA_Lyso_30 1 0.000000e+00 1.891953e-05 ; 0.404026 -1.891953e-05 1.255705e-03 4.386610e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 246 + CG1_Lyso_29 C_Lyso_30 1 0.000000e+00 5.788461e-06 ; 0.366055 -5.788461e-06 0.000000e+00 1.528183e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 247 + CG1_Lyso_29 O_Lyso_30 1 0.000000e+00 3.983636e-06 ; 0.354832 -3.983636e-06 0.000000e+00 1.292432e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 248 + CG1_Lyso_29 N_Lyso_31 1 0.000000e+00 3.887692e-06 ; 0.354112 -3.887692e-06 0.000000e+00 4.082533e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 249 + CG1_Lyso_29 CA_Lyso_31 1 0.000000e+00 3.047656e-05 ; 0.420401 -3.047656e-05 0.000000e+00 5.878116e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 250 + CG1_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.767340e-05 ; 0.401738 -1.767340e-05 0.000000e+00 3.379832e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 251 + CG1_Lyso_29 CG_Lyso_31 1 0.000000e+00 3.246326e-06 ; 0.348832 -3.246326e-06 0.000000e+00 1.124436e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 252 + CG1_Lyso_29 ND1_Lyso_31 1 0.000000e+00 5.384669e-06 ; 0.363856 -5.384669e-06 0.000000e+00 1.101528e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 240 253 + CG1_Lyso_29 CD2_Lyso_31 1 0.000000e+00 6.677094e-06 ; 0.370438 -6.677094e-06 0.000000e+00 1.204500e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 254 + CG1_Lyso_29 CE1_Lyso_31 1 0.000000e+00 6.102262e-06 ; 0.367669 -6.102262e-06 0.000000e+00 1.092107e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 255 + CG1_Lyso_29 NE2_Lyso_31 1 0.000000e+00 3.481858e-06 ; 0.350874 -3.481858e-06 0.000000e+00 8.999542e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 240 256 + CG1_Lyso_29 C_Lyso_31 1 0.000000e+00 3.702141e-06 ; 0.352672 -3.702141e-06 0.000000e+00 1.906229e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 257 + CG1_Lyso_29 O_Lyso_31 1 0.000000e+00 4.027588e-06 ; 0.355157 -4.027588e-06 0.000000e+00 2.374351e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 258 + CG1_Lyso_29 N_Lyso_32 1 0.000000e+00 3.938335e-06 ; 0.354494 -3.938335e-06 0.000000e+00 2.297915e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 240 259 + CG1_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.435693e-05 ; 0.394841 -1.435693e-05 0.000000e+00 1.092718e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 260 + CG1_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.138811e-05 ; 0.387291 -1.138811e-05 0.000000e+00 7.345565e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 261 + CG1_Lyso_29 CG_Lyso_32 1 0.000000e+00 2.089565e-05 ; 0.407385 -2.089565e-05 0.000000e+00 2.187964e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 262 + CG1_Lyso_29 CD1_Lyso_32 1 0.000000e+00 9.347742e-06 ; 0.380971 -9.347742e-06 0.000000e+00 1.222808e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 263 + CG1_Lyso_29 CD2_Lyso_32 1 0.000000e+00 9.347742e-06 ; 0.380971 -9.347742e-06 0.000000e+00 1.222808e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 264 + CG1_Lyso_29 O_Lyso_32 1 0.000000e+00 2.025827e-06 ; 0.335390 -2.025827e-06 0.000000e+00 1.489245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 266 + CG1_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.389312e-05 ; 0.393762 -1.389312e-05 0.000000e+00 7.050340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 270 + CG1_Lyso_29 CD1_Lyso_33 1 0.000000e+00 8.197571e-06 ; 0.376826 -8.197571e-06 0.000000e+00 6.130587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 271 + CG1_Lyso_29 CD2_Lyso_33 1 0.000000e+00 8.197571e-06 ; 0.376826 -8.197571e-06 0.000000e+00 6.130587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 272 + CG1_Lyso_29 CB_Lyso_34 1 0.000000e+00 3.349891e-05 ; 0.423727 -3.349891e-05 0.000000e+00 2.037722e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 277 + CG1_Lyso_29 CG2_Lyso_34 1 0.000000e+00 1.245946e-05 ; 0.390204 -1.245946e-05 0.000000e+00 2.456947e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 279 CG1_Lyso_29 CA_Lyso_63 1 1.272456e-02 1.910399e-04 ; 0.496684 2.118857e-01 8.498694e-02 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 489 CG1_Lyso_29 CB_Lyso_63 1 6.953718e-03 5.105385e-05 ; 0.440861 2.367803e-01 1.372133e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 240 490 CG1_Lyso_29 C_Lyso_63 1 5.029509e-03 3.490260e-05 ; 0.436739 1.811897e-01 4.707896e-02 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 491 CG1_Lyso_29 O_Lyso_63 1 2.486223e-03 9.443978e-06 ; 0.395005 1.636309e-01 3.358059e-02 4.994500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 240 492 CG1_Lyso_29 CA_Lyso_64 1 1.308054e-02 2.214358e-04 ; 0.506723 1.931717e-01 5.928706e-02 2.497250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 494 - CG1_Lyso_29 CB_Lyso_64 1 0.000000e+00 1.691342e-05 ; 0.400270 -1.691342e-05 7.713650e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 495 CG1_Lyso_29 CG_Lyso_64 1 6.958050e-03 7.974769e-05 ; 0.474830 1.517738e-01 2.673002e-02 2.499750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 496 - CG1_Lyso_29 OE1_Lyso_64 1 0.000000e+00 1.895674e-06 ; 0.333539 -1.895674e-06 4.998725e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 240 498 - CG1_Lyso_29 OE2_Lyso_64 1 0.000000e+00 1.895674e-06 ; 0.333539 -1.895674e-06 4.998725e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 240 499 CG1_Lyso_29 CA_Lyso_67 1 1.910762e-02 3.310356e-04 ; 0.508680 2.757266e-01 2.903148e-01 2.497000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 240 520 CG1_Lyso_29 CB_Lyso_67 1 6.752162e-03 3.452426e-05 ; 0.415063 3.301424e-01 8.272188e-01 2.500250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 240 521 CG1_Lyso_29 CG_Lyso_67 1 4.150348e-03 1.331371e-05 ; 0.384033 3.234521e-01 7.272938e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 522 @@ -22961,14 +24891,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_29 CE1_Lyso_67 1 2.501315e-03 6.321778e-06 ; 0.369073 2.474215e-01 1.683930e-01 4.885750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 525 CG1_Lyso_29 CE2_Lyso_67 1 2.501315e-03 6.321778e-06 ; 0.369073 2.474215e-01 1.683930e-01 4.885750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 526 CG1_Lyso_29 CZ_Lyso_67 1 3.445460e-03 1.168299e-05 ; 0.387601 2.540273e-01 1.912178e-01 3.088750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 240 527 - CG1_Lyso_29 CD1_Lyso_104 1 0.000000e+00 6.463728e-06 ; 0.369437 -6.463728e-06 9.969100e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 808 - CG1_Lyso_29 CD2_Lyso_104 1 0.000000e+00 6.463728e-06 ; 0.369437 -6.463728e-06 9.969100e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 809 CG1_Lyso_29 CE1_Lyso_104 1 1.304992e-03 5.115618e-06 ; 0.397083 8.322578e-02 1.667610e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 810 CG1_Lyso_29 CE2_Lyso_104 1 1.304992e-03 5.115618e-06 ; 0.397083 8.322578e-02 1.667610e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 240 811 CG2_Lyso_29 O_Lyso_29 1 0.000000e+00 2.523915e-06 ; 0.341591 -2.523915e-06 9.999910e-01 9.445914e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 244 CG2_Lyso_29 N_Lyso_30 1 0.000000e+00 1.781851e-05 ; 0.402012 -1.781851e-05 9.996370e-01 9.826452e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 245 CG2_Lyso_29 CA_Lyso_30 1 0.000000e+00 3.267676e-05 ; 0.422850 -3.267676e-05 9.937773e-01 7.147562e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 246 - CG2_Lyso_29 C_Lyso_30 1 0.000000e+00 7.835898e-06 ; 0.375411 -7.835898e-06 2.989250e-05 3.356364e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 247 + CG2_Lyso_29 C_Lyso_30 1 0.000000e+00 5.036414e-06 ; 0.361835 -5.036414e-06 2.989250e-05 3.356364e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 247 + CG2_Lyso_29 O_Lyso_30 1 0.000000e+00 3.944978e-06 ; 0.354544 -3.944978e-06 0.000000e+00 2.635851e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 248 + CG2_Lyso_29 N_Lyso_31 1 0.000000e+00 4.372990e-06 ; 0.357601 -4.372990e-06 0.000000e+00 9.452828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 249 + CG2_Lyso_29 CA_Lyso_31 1 0.000000e+00 3.167194e-05 ; 0.421751 -3.167194e-05 0.000000e+00 1.254275e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 250 + CG2_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.922169e-05 ; 0.404560 -1.922169e-05 0.000000e+00 7.584951e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 251 + CG2_Lyso_29 CG_Lyso_31 1 0.000000e+00 3.805343e-06 ; 0.353481 -3.805343e-06 0.000000e+00 3.032444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 252 + CG2_Lyso_29 ND1_Lyso_31 1 0.000000e+00 6.446070e-06 ; 0.369353 -6.446070e-06 0.000000e+00 2.575888e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 241 253 + CG2_Lyso_29 CD2_Lyso_31 1 0.000000e+00 9.734679e-06 ; 0.382261 -9.734679e-06 0.000000e+00 2.745318e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 254 + CG2_Lyso_29 CE1_Lyso_31 1 0.000000e+00 7.129466e-06 ; 0.372467 -7.129466e-06 0.000000e+00 2.228549e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 255 + CG2_Lyso_29 NE2_Lyso_31 1 0.000000e+00 5.584716e-06 ; 0.364964 -5.584716e-06 0.000000e+00 1.864851e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 241 256 + CG2_Lyso_29 C_Lyso_31 1 0.000000e+00 4.316006e-06 ; 0.357210 -4.316006e-06 0.000000e+00 4.979059e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 257 + CG2_Lyso_29 O_Lyso_31 1 0.000000e+00 5.920232e-06 ; 0.366743 -5.920232e-06 0.000000e+00 5.358388e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 258 + CG2_Lyso_29 N_Lyso_32 1 0.000000e+00 1.749604e-06 ; 0.331318 -1.749604e-06 0.000000e+00 9.131447e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 241 259 + CG2_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.709637e-05 ; 0.400629 -1.709637e-05 0.000000e+00 2.734013e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 260 + CG2_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.316103e-05 ; 0.391989 -1.316103e-05 0.000000e+00 1.702393e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 261 + CG2_Lyso_29 CG_Lyso_32 1 0.000000e+00 2.321308e-05 ; 0.410971 -2.321308e-05 0.000000e+00 3.963869e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 262 + CG2_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.069823e-05 ; 0.385280 -1.069823e-05 0.000000e+00 2.221596e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 263 + CG2_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.069823e-05 ; 0.385280 -1.069823e-05 0.000000e+00 2.221596e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 264 + CG2_Lyso_29 C_Lyso_32 1 0.000000e+00 5.087930e-06 ; 0.362142 -5.087930e-06 0.000000e+00 2.377687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 265 + CG2_Lyso_29 O_Lyso_32 1 0.000000e+00 1.739409e-06 ; 0.331157 -1.739409e-06 0.000000e+00 4.012225e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 241 266 + CG2_Lyso_29 CA_Lyso_33 1 0.000000e+00 2.715622e-05 ; 0.416379 -2.715622e-05 0.000000e+00 3.696515e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 268 + CG2_Lyso_29 CB_Lyso_33 1 0.000000e+00 1.329851e-05 ; 0.392329 -1.329851e-05 0.000000e+00 3.956835e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 269 + CG2_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.602933e-05 ; 0.398483 -1.602933e-05 0.000000e+00 1.308048e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 270 + CG2_Lyso_29 CD1_Lyso_33 1 0.000000e+00 7.937433e-06 ; 0.375814 -7.937433e-06 0.000000e+00 8.850370e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 271 + CG2_Lyso_29 CD2_Lyso_33 1 0.000000e+00 7.937433e-06 ; 0.375814 -7.937433e-06 0.000000e+00 8.850370e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 272 + CG2_Lyso_29 CB_Lyso_34 1 0.000000e+00 2.617478e-05 ; 0.415104 -2.617478e-05 0.000000e+00 2.820442e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 277 + CG2_Lyso_29 OG1_Lyso_34 1 0.000000e+00 2.118358e-06 ; 0.336641 -2.118358e-06 0.000000e+00 1.641762e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 241 278 + CG2_Lyso_29 CG2_Lyso_34 1 0.000000e+00 9.493169e-06 ; 0.381462 -9.493169e-06 0.000000e+00 2.853282e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 241 279 CG2_Lyso_29 CA_Lyso_67 1 1.456909e-02 2.592107e-04 ; 0.510940 2.047161e-01 7.403481e-02 2.433000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 241 520 CG2_Lyso_29 CB_Lyso_67 1 8.046379e-03 6.032691e-05 ; 0.442403 2.683057e-01 2.516823e-01 2.500750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 241 521 CG2_Lyso_29 CG_Lyso_67 1 3.131891e-03 8.665755e-06 ; 0.374685 2.829743e-01 3.337624e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 522 @@ -22977,7 +24932,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_29 CE1_Lyso_67 1 1.954293e-03 2.851608e-06 ; 0.336783 3.348341e-01 9.053757e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 525 CG2_Lyso_29 CE2_Lyso_67 1 1.954293e-03 2.851608e-06 ; 0.336783 3.348341e-01 9.053757e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 526 CG2_Lyso_29 CZ_Lyso_67 1 2.335683e-03 4.740732e-06 ; 0.355827 2.876885e-01 3.654556e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 241 527 - CG2_Lyso_29 CA_Lyso_104 1 0.000000e+00 3.868416e-05 ; 0.428839 -3.868416e-05 1.611000e-05 0.000000e+00 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 241 805 CG2_Lyso_29 CB_Lyso_104 1 3.241165e-02 3.776414e-04 ; 0.476135 6.954451e-01 2.645383e-02 0.000000e+00 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 241 806 CG2_Lyso_29 CG_Lyso_104 1 2.191841e-02 1.523538e-04 ; 0.436858 7.883239e-01 4.023448e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 241 807 CG2_Lyso_29 CD1_Lyso_104 1 1.106796e-02 2.678325e-05 ; 0.366409 1.143437e+00 1.999296e-01 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 241 808 @@ -22988,8 +24942,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 C_Lyso_29 1 0.000000e+00 6.779956e-05 ; 0.449368 -6.779956e-05 6.450396e-01 9.488349e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 243 CD_Lyso_29 O_Lyso_29 1 0.000000e+00 3.396155e-06 ; 0.350146 -3.396155e-06 4.454480e-03 2.297166e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 244 CD_Lyso_29 N_Lyso_30 1 0.000000e+00 5.451263e-06 ; 0.364229 -5.451263e-06 2.938275e-03 2.461751e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 242 245 - CD_Lyso_29 CG_Lyso_60 1 0.000000e+00 1.310855e-05 ; 0.391859 -1.310855e-05 5.844750e-04 2.497250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 465 - CD_Lyso_29 CE_Lyso_60 1 0.000000e+00 1.247820e-05 ; 0.390253 -1.247820e-05 8.360675e-04 3.750000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 467 + CD_Lyso_29 CA_Lyso_30 1 0.000000e+00 9.448936e-06 ; 0.381313 -9.448936e-06 0.000000e+00 7.467723e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 246 + CD_Lyso_29 C_Lyso_30 1 0.000000e+00 2.558386e-06 ; 0.341977 -2.558386e-06 0.000000e+00 2.179482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 247 + CD_Lyso_29 O_Lyso_30 1 0.000000e+00 2.456560e-06 ; 0.340822 -2.456560e-06 0.000000e+00 4.728318e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 248 + CD_Lyso_29 N_Lyso_31 1 0.000000e+00 1.949639e-06 ; 0.334320 -1.949639e-06 0.000000e+00 1.173952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 242 249 + CD_Lyso_29 CA_Lyso_31 1 0.000000e+00 1.652067e-05 ; 0.399487 -1.652067e-05 0.000000e+00 2.988039e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 250 + CD_Lyso_29 CB_Lyso_31 1 0.000000e+00 1.196217e-05 ; 0.388882 -1.196217e-05 0.000000e+00 2.409918e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 251 + CD_Lyso_29 CG_Lyso_31 1 0.000000e+00 2.242757e-06 ; 0.338245 -2.242757e-06 0.000000e+00 7.315425e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 252 + CD_Lyso_29 ND1_Lyso_31 1 0.000000e+00 4.682970e-06 ; 0.359647 -4.682970e-06 0.000000e+00 8.343707e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 242 253 + CD_Lyso_29 CD2_Lyso_31 1 0.000000e+00 5.381027e-06 ; 0.363836 -5.381027e-06 0.000000e+00 9.475797e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 254 + CD_Lyso_29 CE1_Lyso_31 1 0.000000e+00 8.270130e-06 ; 0.377102 -8.270130e-06 0.000000e+00 9.237230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 255 + CD_Lyso_29 NE2_Lyso_31 1 0.000000e+00 3.016601e-06 ; 0.346705 -3.016601e-06 0.000000e+00 7.413870e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 242 256 + CD_Lyso_29 C_Lyso_31 1 0.000000e+00 2.498345e-06 ; 0.341301 -2.498345e-06 0.000000e+00 9.929920e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 257 + CD_Lyso_29 O_Lyso_31 1 0.000000e+00 2.867281e-06 ; 0.345241 -2.867281e-06 0.000000e+00 1.749344e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 258 + CD_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.276427e-05 ; 0.390991 -1.276427e-05 0.000000e+00 1.005367e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 260 + CD_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.514556e-05 ; 0.396604 -1.514556e-05 0.000000e+00 7.607820e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 261 + CD_Lyso_29 CG_Lyso_32 1 0.000000e+00 1.820162e-05 ; 0.402726 -1.820162e-05 0.000000e+00 2.263957e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 262 + CD_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.022485e-05 ; 0.383829 -1.022485e-05 0.000000e+00 1.492232e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 263 + CD_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.022485e-05 ; 0.383829 -1.022485e-05 0.000000e+00 1.492232e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 264 + CD_Lyso_29 O_Lyso_32 1 0.000000e+00 1.545136e-06 ; 0.327904 -1.545136e-06 0.000000e+00 1.723300e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 242 266 + CD_Lyso_29 CA_Lyso_33 1 0.000000e+00 2.623476e-05 ; 0.415183 -2.623476e-05 0.000000e+00 2.867452e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 268 + CD_Lyso_29 CB_Lyso_33 1 0.000000e+00 1.301096e-05 ; 0.391615 -1.301096e-05 0.000000e+00 3.360645e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 269 + CD_Lyso_29 CG_Lyso_33 1 0.000000e+00 2.466673e-05 ; 0.413056 -2.466673e-05 0.000000e+00 1.130239e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 270 + CD_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.170895e-05 ; 0.388189 -1.170895e-05 0.000000e+00 8.312485e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 271 + CD_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.170895e-05 ; 0.388189 -1.170895e-05 0.000000e+00 8.312485e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 272 + CD_Lyso_29 CB_Lyso_34 1 0.000000e+00 2.716195e-05 ; 0.416387 -2.716195e-05 0.000000e+00 3.702363e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 277 + CD_Lyso_29 OG1_Lyso_34 1 0.000000e+00 2.153628e-06 ; 0.337104 -2.153628e-06 0.000000e+00 1.834690e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 242 278 + CD_Lyso_29 CG2_Lyso_34 1 0.000000e+00 9.763043e-06 ; 0.382354 -9.763043e-06 0.000000e+00 3.503927e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 279 + CD_Lyso_29 CE_Lyso_35 1 0.000000e+00 1.182200e-05 ; 0.388500 -1.182200e-05 0.000000e+00 1.710660e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 287 CD_Lyso_29 CA_Lyso_63 1 5.601761e-03 3.887187e-05 ; 0.436735 2.018151e-01 7.001529e-02 4.995000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 489 CD_Lyso_29 CB_Lyso_63 1 2.284844e-03 6.417595e-06 ; 0.375623 2.033671e-01 7.213782e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 242 490 CD_Lyso_29 C_Lyso_63 1 1.890697e-03 4.451023e-06 ; 0.364731 2.007816e-01 6.863660e-02 2.758000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 491 @@ -22999,9 +24979,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 CB_Lyso_64 1 5.790971e-03 4.604372e-05 ; 0.446755 1.820843e-01 4.789639e-02 2.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 495 CD_Lyso_29 CG_Lyso_64 1 2.477749e-03 7.397228e-06 ; 0.379462 2.074846e-01 7.808581e-02 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 496 CD_Lyso_29 CD_Lyso_64 1 2.603253e-03 1.564329e-05 ; 0.426385 1.083041e-01 1.158040e-02 3.450000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 497 - CD_Lyso_29 OE1_Lyso_64 1 0.000000e+00 1.245221e-06 ; 0.322060 -1.245221e-06 1.241230e-03 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 242 498 - CD_Lyso_29 OE2_Lyso_64 1 0.000000e+00 1.245221e-06 ; 0.322060 -1.245221e-06 1.241230e-03 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 242 499 - CD_Lyso_29 C_Lyso_64 1 0.000000e+00 5.397384e-06 ; 0.363928 -5.397384e-06 5.689300e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 500 CD_Lyso_29 CA_Lyso_67 1 1.315800e-02 1.754174e-04 ; 0.486946 2.467442e-01 1.662127e-01 2.500250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 242 520 CD_Lyso_29 CB_Lyso_67 1 3.793461e-03 1.131790e-05 ; 0.379421 3.178670e-01 6.531832e-01 3.382750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 242 521 CD_Lyso_29 CG_Lyso_67 1 2.501454e-03 4.848815e-06 ; 0.353108 3.226185e-01 7.157204e-01 2.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 522 @@ -23010,19 +24987,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_29 CE1_Lyso_67 1 1.632166e-03 2.383428e-06 ; 0.336827 2.794258e-01 3.117333e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 525 CD_Lyso_29 CE2_Lyso_67 1 1.632166e-03 2.383428e-06 ; 0.336827 2.794258e-01 3.117333e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 526 CD_Lyso_29 CZ_Lyso_67 1 2.624860e-03 5.583641e-06 ; 0.358621 3.084856e-01 5.452993e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 242 527 - CD_Lyso_29 CD1_Lyso_104 1 0.000000e+00 4.821178e-06 ; 0.360520 -4.821178e-06 9.994325e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 242 808 - CD_Lyso_29 CD2_Lyso_104 1 0.000000e+00 4.821178e-06 ; 0.360520 -4.821178e-06 9.994325e-04 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 242 809 C_Lyso_29 O_Lyso_30 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.208220e-01 8.869694e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 243 248 C_Lyso_29 N_Lyso_31 1 0.000000e+00 1.117522e-06 ; 0.319169 -1.117522e-06 9.999961e-01 9.278752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 243 249 C_Lyso_29 CA_Lyso_31 1 0.000000e+00 6.057966e-06 ; 0.367446 -6.057966e-06 9.966027e-01 6.213237e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 250 C_Lyso_29 CB_Lyso_31 1 2.790691e-03 1.850669e-05 ; 0.433447 1.052046e-01 9.244765e-01 1.220967e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 251 + C_Lyso_29 CG_Lyso_31 1 0.000000e+00 1.224517e-06 ; 0.321611 -1.224517e-06 0.000000e+00 1.884426e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 252 + C_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.841108e-06 ; 0.332728 -1.841108e-06 0.000000e+00 2.903947e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 243 253 + C_Lyso_29 CD2_Lyso_31 1 0.000000e+00 1.785018e-06 ; 0.331872 -1.785018e-06 0.000000e+00 3.102991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 254 + C_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.473640e-06 ; 0.326612 -1.473640e-06 0.000000e+00 1.491200e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 255 + C_Lyso_29 NE2_Lyso_31 1 0.000000e+00 7.542052e-07 ; 0.308881 -7.542052e-07 0.000000e+00 8.575045e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 243 256 + C_Lyso_29 C_Lyso_31 1 0.000000e+00 1.435180e-06 ; 0.325893 -1.435180e-06 0.000000e+00 3.530195e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 257 + C_Lyso_29 O_Lyso_31 1 0.000000e+00 4.779373e-07 ; 0.297359 -4.779373e-07 0.000000e+00 2.920210e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 243 258 + C_Lyso_29 N_Lyso_32 1 0.000000e+00 1.768556e-06 ; 0.331616 -1.768556e-06 0.000000e+00 4.459030e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 243 259 + C_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.559467e-05 ; 0.397571 -1.559467e-05 0.000000e+00 5.154600e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 260 + C_Lyso_29 CB_Lyso_32 1 0.000000e+00 7.605983e-06 ; 0.374481 -7.605983e-06 0.000000e+00 5.361045e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 261 + C_Lyso_29 CG_Lyso_32 1 0.000000e+00 6.492790e-06 ; 0.369575 -6.492790e-06 0.000000e+00 1.572838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 262 + C_Lyso_29 CD1_Lyso_32 1 0.000000e+00 1.780180e-06 ; 0.331797 -1.780180e-06 0.000000e+00 6.715722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 263 + C_Lyso_29 CD2_Lyso_32 1 0.000000e+00 1.780180e-06 ; 0.331797 -1.780180e-06 0.000000e+00 6.715722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 264 + C_Lyso_29 CG_Lyso_33 1 0.000000e+00 1.427637e-05 ; 0.394655 -1.427637e-05 0.000000e+00 2.661967e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 243 270 + C_Lyso_29 CD1_Lyso_33 1 0.000000e+00 5.047457e-06 ; 0.361901 -5.047457e-06 0.000000e+00 2.248133e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 271 + C_Lyso_29 CD2_Lyso_33 1 0.000000e+00 5.047457e-06 ; 0.361901 -5.047457e-06 0.000000e+00 2.248133e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 243 272 C_Lyso_29 CB_Lyso_67 1 4.783766e-03 4.646565e-05 ; 0.461913 1.231255e-01 1.540230e-02 8.475000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 243 521 C_Lyso_29 CD1_Lyso_67 1 5.052127e-03 2.724080e-05 ; 0.418753 2.342441e-01 1.306775e-01 2.164250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 523 C_Lyso_29 CD2_Lyso_67 1 5.052127e-03 2.724080e-05 ; 0.418753 2.342441e-01 1.306775e-01 2.164250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 524 C_Lyso_29 CE1_Lyso_67 1 3.332033e-03 2.003643e-05 ; 0.426434 1.385282e-01 2.071600e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 525 C_Lyso_29 CE2_Lyso_67 1 3.332033e-03 2.003643e-05 ; 0.426434 1.385282e-01 2.071600e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 243 526 - C_Lyso_29 OD1_Lyso_70 1 0.000000e+00 7.787115e-07 ; 0.309705 -7.787115e-07 4.950475e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 243 551 - C_Lyso_29 OD2_Lyso_70 1 0.000000e+00 7.787115e-07 ; 0.309705 -7.787115e-07 4.950475e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 243 552 C_Lyso_29 CD1_Lyso_104 1 1.418803e-02 8.715083e-05 ; 0.427949 5.774480e-01 1.552847e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 808 C_Lyso_29 CD2_Lyso_104 1 1.418803e-02 8.715083e-05 ; 0.427949 5.774480e-01 1.552847e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 809 C_Lyso_29 CE1_Lyso_104 1 1.925718e-02 8.641665e-05 ; 0.406132 1.072823e+00 1.453528e-01 4.989050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 243 810 @@ -23034,9 +25023,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 N_Lyso_31 1 0.000000e+00 4.275731e-07 ; 0.294612 -4.275731e-07 9.916382e-01 4.338342e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 244 249 O_Lyso_29 CA_Lyso_31 1 7.599467e-04 2.017769e-06 ; 0.372119 7.155416e-02 9.867553e-01 2.490195e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 250 O_Lyso_29 CB_Lyso_31 1 1.569534e-03 4.445409e-06 ; 0.376146 1.385382e-01 6.879304e-01 4.783928e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 251 - O_Lyso_29 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 258 - O_Lyso_29 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 266 + O_Lyso_29 CG_Lyso_31 1 0.000000e+00 5.772270e-07 ; 0.302073 -5.772270e-07 0.000000e+00 2.416262e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 252 + O_Lyso_29 ND1_Lyso_31 1 0.000000e+00 1.561712e-06 ; 0.328196 -1.561712e-06 0.000000e+00 3.736968e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 244 253 + O_Lyso_29 CD2_Lyso_31 1 0.000000e+00 2.066896e-06 ; 0.335951 -2.066896e-06 0.000000e+00 3.775328e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 254 + O_Lyso_29 CE1_Lyso_31 1 0.000000e+00 1.216536e-06 ; 0.321435 -1.216536e-06 0.000000e+00 3.212195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 255 + O_Lyso_29 NE2_Lyso_31 1 0.000000e+00 7.776733e-07 ; 0.309670 -7.776733e-07 0.000000e+00 2.221776e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 244 256 + O_Lyso_29 C_Lyso_31 1 0.000000e+00 4.073410e-07 ; 0.293425 -4.073410e-07 0.000000e+00 2.013361e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 257 + O_Lyso_29 O_Lyso_31 1 0.000000e+00 5.461763e-06 ; 0.364288 -5.461763e-06 0.000000e+00 1.159870e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 244 258 + O_Lyso_29 N_Lyso_32 1 0.000000e+00 2.314283e-07 ; 0.279920 -2.314283e-07 0.000000e+00 6.614297e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 244 259 + O_Lyso_29 CA_Lyso_32 1 0.000000e+00 1.921115e-06 ; 0.333910 -1.921115e-06 0.000000e+00 1.136202e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 260 + O_Lyso_29 CB_Lyso_32 1 0.000000e+00 1.543346e-06 ; 0.327873 -1.543346e-06 0.000000e+00 1.135328e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 261 + O_Lyso_29 CG_Lyso_32 1 0.000000e+00 5.313353e-06 ; 0.363452 -5.313353e-06 0.000000e+00 2.453036e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 262 + O_Lyso_29 CD1_Lyso_32 1 0.000000e+00 2.523107e-06 ; 0.341582 -2.523107e-06 0.000000e+00 1.431509e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 263 + O_Lyso_29 CD2_Lyso_32 1 0.000000e+00 2.523107e-06 ; 0.341582 -2.523107e-06 0.000000e+00 1.431509e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 264 + O_Lyso_29 C_Lyso_32 1 0.000000e+00 8.326320e-07 ; 0.311438 -8.326320e-07 0.000000e+00 1.507222e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 265 + O_Lyso_29 O_Lyso_32 1 0.000000e+00 6.209750e-06 ; 0.368205 -6.209750e-06 0.000000e+00 1.833023e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 244 266 + O_Lyso_29 CB_Lyso_33 1 0.000000e+00 2.062016e-06 ; 0.335885 -2.062016e-06 0.000000e+00 1.674867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 269 + O_Lyso_29 CG_Lyso_33 1 0.000000e+00 4.899541e-06 ; 0.361005 -4.899541e-06 0.000000e+00 4.666525e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 244 270 + O_Lyso_29 CD1_Lyso_33 1 0.000000e+00 1.717375e-06 ; 0.330805 -1.717375e-06 0.000000e+00 3.645502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 271 + O_Lyso_29 CD2_Lyso_33 1 0.000000e+00 1.717375e-06 ; 0.330805 -1.717375e-06 0.000000e+00 3.645502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 272 O_Lyso_29 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 274 + O_Lyso_29 CG2_Lyso_34 1 0.000000e+00 1.515980e-06 ; 0.327384 -1.515980e-06 0.000000e+00 1.518025e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 244 279 O_Lyso_29 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 281 O_Lyso_29 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 290 O_Lyso_29 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 296 @@ -23095,8 +25102,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 537 O_Lyso_29 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 543 O_Lyso_29 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 546 - O_Lyso_29 CB_Lyso_70 1 0.000000e+00 2.286936e-06 ; 0.338796 -2.286936e-06 5.973375e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 244 549 - O_Lyso_29 CG_Lyso_70 1 0.000000e+00 8.330812e-07 ; 0.311452 -8.330812e-07 1.372582e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 244 550 O_Lyso_29 OD1_Lyso_70 1 2.552940e-03 6.325649e-06 ; 0.367856 2.575823e-01 2.047565e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 244 551 O_Lyso_29 OD2_Lyso_70 1 2.552940e-03 6.325649e-06 ; 0.367856 2.575823e-01 2.047565e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 244 552 O_Lyso_29 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 244 554 @@ -23224,30 +25229,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_29 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 244 1284 N_Lyso_30 CA_Lyso_31 1 0.000000e+00 5.860353e-06 ; 0.366432 -5.860353e-06 9.999822e-01 9.998395e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 250 N_Lyso_30 CB_Lyso_31 1 0.000000e+00 5.208660e-06 ; 0.362850 -5.208660e-06 7.441335e-01 2.164670e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 245 251 - N_Lyso_30 C_Lyso_31 1 0.000000e+00 1.367331e-06 ; 0.324581 -1.367331e-06 1.722650e-04 4.617257e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 257 - N_Lyso_30 CD1_Lyso_104 1 0.000000e+00 2.048548e-06 ; 0.335702 -2.048548e-06 1.011725e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 808 - N_Lyso_30 CD2_Lyso_104 1 0.000000e+00 2.048548e-06 ; 0.335702 -2.048548e-06 1.011725e-04 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 809 + N_Lyso_30 CG_Lyso_31 1 0.000000e+00 7.400789e-07 ; 0.308394 -7.400789e-07 0.000000e+00 2.289836e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 252 + N_Lyso_30 ND1_Lyso_31 1 0.000000e+00 7.422650e-07 ; 0.308470 -7.422650e-07 0.000000e+00 2.898343e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 245 253 + N_Lyso_30 CD2_Lyso_31 1 0.000000e+00 1.018799e-06 ; 0.316719 -1.018799e-06 0.000000e+00 3.070664e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 254 + N_Lyso_30 CE1_Lyso_31 1 0.000000e+00 1.799867e-06 ; 0.332101 -1.799867e-06 0.000000e+00 5.107752e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 255 + N_Lyso_30 NE2_Lyso_31 1 0.000000e+00 1.259592e-06 ; 0.322368 -1.259592e-06 0.000000e+00 2.717227e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 245 256 + N_Lyso_30 C_Lyso_31 1 0.000000e+00 8.777205e-07 ; 0.312809 -8.777205e-07 1.722650e-04 4.617257e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 245 257 + N_Lyso_30 O_Lyso_31 1 0.000000e+00 2.127304e-07 ; 0.277962 -2.127304e-07 0.000000e+00 1.572064e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 245 258 + N_Lyso_30 N_Lyso_32 1 0.000000e+00 2.579073e-07 ; 0.282459 -2.579073e-07 0.000000e+00 6.290160e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 245 259 + N_Lyso_30 CA_Lyso_32 1 0.000000e+00 8.418279e-06 ; 0.377661 -8.418279e-06 0.000000e+00 2.985000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 260 + N_Lyso_30 CG_Lyso_32 1 0.000000e+00 3.117004e-06 ; 0.347652 -3.117004e-06 0.000000e+00 1.072036e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 262 + N_Lyso_30 CD1_Lyso_32 1 0.000000e+00 3.073018e-06 ; 0.347241 -3.073018e-06 0.000000e+00 3.166417e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 263 + N_Lyso_30 CD2_Lyso_32 1 0.000000e+00 3.073018e-06 ; 0.347241 -3.073018e-06 0.000000e+00 3.166417e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 264 + N_Lyso_30 CG_Lyso_33 1 0.000000e+00 8.370611e-06 ; 0.377482 -8.370611e-06 0.000000e+00 2.864600e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 245 270 + N_Lyso_30 CD1_Lyso_33 1 0.000000e+00 2.943205e-06 ; 0.345994 -2.943205e-06 0.000000e+00 2.323250e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 271 + N_Lyso_30 CD2_Lyso_33 1 0.000000e+00 2.943205e-06 ; 0.345994 -2.943205e-06 0.000000e+00 2.323250e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 245 272 N_Lyso_30 CE1_Lyso_104 1 8.012679e-03 3.520120e-05 ; 0.404697 4.559718e-01 8.973195e-03 2.612500e-06 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 810 N_Lyso_30 CE2_Lyso_104 1 8.012679e-03 3.520120e-05 ; 0.404697 4.559718e-01 8.973195e-03 2.612500e-06 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 811 N_Lyso_30 CZ_Lyso_104 1 7.081132e-03 2.752891e-05 ; 0.396535 4.553616e-01 8.948510e-03 8.677650e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 245 812 CA_Lyso_30 CB_Lyso_31 1 0.000000e+00 2.715899e-05 ; 0.416383 -2.715899e-05 9.999831e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 251 + CA_Lyso_30 CG_Lyso_31 1 0.000000e+00 6.619204e-06 ; 0.370169 -6.619204e-06 0.000000e+00 5.876593e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 252 + CA_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.203237e-06 ; 0.362819 -5.203237e-06 0.000000e+00 3.021888e-01 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 246 253 + CA_Lyso_30 CD2_Lyso_31 1 0.000000e+00 6.822389e-06 ; 0.371103 -6.822389e-06 0.000000e+00 3.110579e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 254 + CA_Lyso_30 CE1_Lyso_31 1 0.000000e+00 4.665681e-06 ; 0.359536 -4.665681e-06 0.000000e+00 9.490053e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 255 + CA_Lyso_30 NE2_Lyso_31 1 0.000000e+00 3.060376e-06 ; 0.347121 -3.060376e-06 0.000000e+00 5.443263e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 246 256 CA_Lyso_30 C_Lyso_31 1 0.000000e+00 5.710842e-06 ; 0.365644 -5.710842e-06 9.999673e-01 9.999398e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 257 CA_Lyso_30 O_Lyso_31 1 0.000000e+00 6.278947e-06 ; 0.368545 -6.278947e-06 2.771735e-01 4.182097e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 258 CA_Lyso_30 N_Lyso_32 1 0.000000e+00 1.489181e-05 ; 0.396046 -1.489181e-05 2.578494e-01 2.955483e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 246 259 CA_Lyso_30 CA_Lyso_32 1 0.000000e+00 9.589826e-05 ; 0.462542 -9.589826e-05 1.840268e-01 2.428778e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 260 + CA_Lyso_30 CB_Lyso_32 1 0.000000e+00 1.010155e-05 ; 0.383441 -1.010155e-05 0.000000e+00 6.139634e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 261 CA_Lyso_30 CG_Lyso_32 1 0.000000e+00 2.269871e-05 ; 0.410204 -2.269871e-05 3.854875e-03 1.264248e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 262 CA_Lyso_30 CD1_Lyso_32 1 0.000000e+00 8.042269e-06 ; 0.376225 -8.042269e-06 1.808155e-03 3.354171e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 263 CA_Lyso_30 CD2_Lyso_32 1 0.000000e+00 8.042269e-06 ; 0.376225 -8.042269e-06 1.808155e-03 3.354171e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 264 - CA_Lyso_30 CG_Lyso_70 1 0.000000e+00 1.153043e-05 ; 0.387692 -1.153043e-05 6.722500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 550 - CA_Lyso_30 CA_Lyso_104 1 0.000000e+00 5.907402e-05 ; 0.444239 -5.907402e-05 3.457500e-06 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 246 805 + CA_Lyso_30 C_Lyso_32 1 0.000000e+00 2.431103e-06 ; 0.340526 -2.431103e-06 0.000000e+00 1.157047e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 246 265 + CA_Lyso_30 O_Lyso_32 1 0.000000e+00 1.171500e-06 ; 0.320427 -1.171500e-06 0.000000e+00 1.998732e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 266 + CA_Lyso_30 N_Lyso_33 1 0.000000e+00 4.080687e-06 ; 0.355545 -4.080687e-06 0.000000e+00 2.960485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 246 267 + CA_Lyso_30 CA_Lyso_33 1 0.000000e+00 1.324601e-05 ; 0.392200 -1.324601e-05 0.000000e+00 1.034395e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 268 + CA_Lyso_30 CB_Lyso_33 1 0.000000e+00 8.430419e-06 ; 0.377706 -8.430419e-06 0.000000e+00 1.058550e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 246 269 + CA_Lyso_30 CG_Lyso_33 1 0.000000e+00 2.516006e-05 ; 0.413739 -2.516006e-05 0.000000e+00 2.200956e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 270 + CA_Lyso_30 CD1_Lyso_33 1 0.000000e+00 1.538012e-05 ; 0.397112 -1.538012e-05 0.000000e+00 1.294806e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 271 + CA_Lyso_30 CD2_Lyso_33 1 0.000000e+00 1.538012e-05 ; 0.397112 -1.538012e-05 0.000000e+00 1.294806e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 272 + CA_Lyso_30 O_Lyso_33 1 0.000000e+00 2.211972e-06 ; 0.337856 -2.211972e-06 0.000000e+00 2.724995e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 246 274 + CA_Lyso_30 CA_Lyso_34 1 0.000000e+00 3.261622e-05 ; 0.422785 -3.261622e-05 0.000000e+00 1.699452e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 276 + CA_Lyso_30 CB_Lyso_34 1 0.000000e+00 3.397813e-05 ; 0.424229 -3.397813e-05 0.000000e+00 2.248772e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 246 277 + CA_Lyso_30 CG2_Lyso_34 1 0.000000e+00 1.271588e-05 ; 0.390867 -1.271588e-05 0.000000e+00 2.842110e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 246 279 CA_Lyso_30 CD1_Lyso_104 1 1.967823e-02 1.423802e-04 ; 0.439789 6.799269e-01 2.466389e-02 6.609375e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 808 CA_Lyso_30 CD2_Lyso_104 1 1.967823e-02 1.423802e-04 ; 0.439789 6.799269e-01 2.466389e-02 6.609375e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 809 CA_Lyso_30 CE1_Lyso_104 1 1.128841e-02 4.014308e-05 ; 0.390688 7.935882e-01 1.221969e-01 3.396655e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 810 CA_Lyso_30 CE2_Lyso_104 1 1.128841e-02 4.014308e-05 ; 0.390688 7.935882e-01 1.221969e-01 3.396655e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 811 CA_Lyso_30 CZ_Lyso_104 1 7.316064e-03 2.551759e-05 ; 0.389428 5.243911e-01 8.979773e-02 8.415467e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 246 812 - CA_Lyso_30 O_Lyso_104 1 0.000000e+00 2.378133e-06 ; 0.339901 -2.378133e-06 3.388550e-04 1.689150e-04 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 246 814 C_Lyso_30 CG_Lyso_31 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 6.683631e-01 9.539292e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 252 - C_Lyso_30 ND1_Lyso_31 1 0.000000e+00 5.221902e-06 ; 0.362927 -5.221902e-06 1.060800e-04 4.954048e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 253 + C_Lyso_30 ND1_Lyso_31 1 0.000000e+00 4.432987e-06 ; 0.358007 -4.432987e-06 1.060800e-04 4.954048e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 253 + C_Lyso_30 CD2_Lyso_31 1 0.000000e+00 5.363396e-06 ; 0.363736 -5.363396e-06 0.000000e+00 5.322650e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 254 + C_Lyso_30 CE1_Lyso_31 1 0.000000e+00 2.257482e-06 ; 0.338430 -2.257482e-06 0.000000e+00 1.794611e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 255 + C_Lyso_30 NE2_Lyso_31 1 0.000000e+00 1.551481e-06 ; 0.328016 -1.551481e-06 0.000000e+00 1.170607e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 247 256 C_Lyso_30 O_Lyso_31 1 0.000000e+00 2.462753e-06 ; 0.340893 -2.462753e-06 9.999984e-01 8.799885e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 258 C_Lyso_30 N_Lyso_32 1 0.000000e+00 4.021800e-06 ; 0.355114 -4.021800e-06 1.000000e+00 9.476096e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 247 259 C_Lyso_30 CA_Lyso_32 1 0.000000e+00 1.245140e-05 ; 0.390183 -1.245140e-05 9.998788e-01 7.549023e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 260 @@ -23255,7 +25290,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_30 CG_Lyso_32 1 0.000000e+00 7.158167e-05 ; 0.451405 -7.158167e-05 1.460801e-02 2.323463e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 262 C_Lyso_30 CD1_Lyso_32 1 0.000000e+00 4.214663e-06 ; 0.356503 -4.214663e-06 1.498622e-03 3.273065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 263 C_Lyso_30 CD2_Lyso_32 1 0.000000e+00 4.214663e-06 ; 0.356503 -4.214663e-06 1.498622e-03 3.273065e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 264 - C_Lyso_30 CB_Lyso_70 1 0.000000e+00 7.340261e-06 ; 0.373373 -7.340261e-06 5.095775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 247 549 + C_Lyso_30 C_Lyso_32 1 0.000000e+00 1.502849e-06 ; 0.327147 -1.502849e-06 0.000000e+00 3.791770e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 265 + C_Lyso_30 O_Lyso_32 1 0.000000e+00 5.477182e-07 ; 0.300755 -5.477182e-07 0.000000e+00 3.150633e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 266 + C_Lyso_30 N_Lyso_33 1 0.000000e+00 5.449188e-07 ; 0.300627 -5.449188e-07 0.000000e+00 5.602877e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 247 267 + C_Lyso_30 CA_Lyso_33 1 0.000000e+00 4.819262e-06 ; 0.360508 -4.819262e-06 0.000000e+00 8.149350e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 268 + C_Lyso_30 CB_Lyso_33 1 0.000000e+00 2.661704e-06 ; 0.343107 -2.661704e-06 0.000000e+00 6.401540e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 247 269 + C_Lyso_30 CG_Lyso_33 1 0.000000e+00 7.386876e-06 ; 0.373570 -7.386876e-06 0.000000e+00 1.531457e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 247 270 + C_Lyso_30 CD1_Lyso_33 1 0.000000e+00 2.401260e-06 ; 0.340176 -2.401260e-06 0.000000e+00 7.491997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 271 + C_Lyso_30 CD2_Lyso_33 1 0.000000e+00 2.401260e-06 ; 0.340176 -2.401260e-06 0.000000e+00 7.491997e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 272 + C_Lyso_30 O_Lyso_33 1 0.000000e+00 8.362439e-07 ; 0.311550 -8.362439e-07 0.000000e+00 1.550915e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 247 274 + C_Lyso_30 CG2_Lyso_34 1 0.000000e+00 4.772507e-06 ; 0.360215 -4.772507e-06 0.000000e+00 1.536457e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 247 279 C_Lyso_30 CG_Lyso_70 1 2.758646e-03 1.734849e-05 ; 0.429630 1.096656e-01 1.188781e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 247 550 C_Lyso_30 OD1_Lyso_70 1 1.219887e-03 2.330896e-06 ; 0.352263 1.596087e-01 3.107956e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 247 551 C_Lyso_30 OD2_Lyso_70 1 1.219887e-03 2.330896e-06 ; 0.352263 1.596087e-01 3.107956e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 247 552 @@ -23266,7 +25310,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_30 CZ_Lyso_104 1 6.218477e-03 1.810052e-05 ; 0.377863 5.340933e-01 5.085445e-02 4.561615e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 247 812 O_Lyso_30 O_Lyso_30 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 248 O_Lyso_30 CB_Lyso_31 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 251 - O_Lyso_30 CG_Lyso_31 1 0.000000e+00 3.139187e-06 ; 0.347858 -3.139187e-06 3.900000e-07 4.681608e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 252 + O_Lyso_30 CG_Lyso_31 1 0.000000e+00 2.100895e-06 ; 0.336409 -2.100895e-06 3.900000e-07 4.681608e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 252 + O_Lyso_30 ND1_Lyso_31 1 0.000000e+00 2.946431e-06 ; 0.346025 -2.946431e-06 0.000000e+00 2.028095e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 248 253 + O_Lyso_30 CD2_Lyso_31 1 0.000000e+00 2.748606e-06 ; 0.344027 -2.748606e-06 0.000000e+00 2.296185e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 254 + O_Lyso_30 CE1_Lyso_31 1 0.000000e+00 8.286776e-07 ; 0.311314 -8.286776e-07 0.000000e+00 6.025280e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 255 + O_Lyso_30 NE2_Lyso_31 1 0.000000e+00 6.374239e-07 ; 0.304581 -6.374239e-07 0.000000e+00 4.385454e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 248 256 O_Lyso_30 C_Lyso_31 1 0.000000e+00 6.269026e-07 ; 0.304159 -6.269026e-07 9.999942e-01 9.824575e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 257 O_Lyso_30 O_Lyso_31 1 0.000000e+00 1.222450e-05 ; 0.389585 -1.222450e-05 1.000000e+00 8.605514e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 258 O_Lyso_30 N_Lyso_32 1 0.000000e+00 9.088225e-07 ; 0.313718 -9.088225e-07 9.999983e-01 5.775254e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 248 259 @@ -23275,8 +25323,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 CG_Lyso_32 1 0.000000e+00 8.514440e-06 ; 0.378018 -8.514440e-06 3.177192e-02 2.168697e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 262 O_Lyso_30 CD1_Lyso_32 1 0.000000e+00 1.769313e-06 ; 0.331627 -1.769313e-06 1.611411e-02 8.362263e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 263 O_Lyso_30 CD2_Lyso_32 1 0.000000e+00 1.769313e-06 ; 0.331627 -1.769313e-06 1.611411e-02 8.362263e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 264 - O_Lyso_30 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 266 - O_Lyso_30 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 274 + O_Lyso_30 C_Lyso_32 1 0.000000e+00 4.338482e-07 ; 0.294970 -4.338482e-07 0.000000e+00 1.993122e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 248 265 + O_Lyso_30 O_Lyso_32 1 0.000000e+00 5.949544e-06 ; 0.366894 -5.949544e-06 0.000000e+00 8.175041e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 266 + O_Lyso_30 N_Lyso_33 1 0.000000e+00 5.739316e-07 ; 0.301929 -5.739316e-07 0.000000e+00 5.189167e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 248 267 + O_Lyso_30 CA_Lyso_33 1 0.000000e+00 1.985376e-06 ; 0.334827 -1.985376e-06 0.000000e+00 7.607535e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 268 + O_Lyso_30 CB_Lyso_33 1 0.000000e+00 1.972892e-06 ; 0.334651 -1.972892e-06 0.000000e+00 6.208980e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 269 + O_Lyso_30 CG_Lyso_33 1 0.000000e+00 4.578704e-06 ; 0.358973 -4.578704e-06 0.000000e+00 1.377306e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 270 + O_Lyso_30 CD1_Lyso_33 1 0.000000e+00 1.776406e-06 ; 0.331738 -1.776406e-06 0.000000e+00 4.712817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 271 + O_Lyso_30 CD2_Lyso_33 1 0.000000e+00 1.776406e-06 ; 0.331738 -1.776406e-06 0.000000e+00 4.712817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 272 + O_Lyso_30 O_Lyso_33 1 0.000000e+00 4.281574e-06 ; 0.356972 -4.281574e-06 0.000000e+00 6.629547e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 248 274 + O_Lyso_30 CB_Lyso_34 1 0.000000e+00 4.164893e-06 ; 0.356151 -4.164893e-06 0.000000e+00 1.466990e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 248 277 + O_Lyso_30 CG2_Lyso_34 1 0.000000e+00 1.517250e-06 ; 0.327407 -1.517250e-06 0.000000e+00 1.526432e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 248 279 O_Lyso_30 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 281 O_Lyso_30 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 290 O_Lyso_30 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 296 @@ -23328,7 +25385,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 537 O_Lyso_30 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 543 O_Lyso_30 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 546 - O_Lyso_30 CB_Lyso_70 1 0.000000e+00 2.373344e-06 ; 0.339844 -2.373344e-06 4.512475e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 248 549 O_Lyso_30 OD1_Lyso_70 1 1.304722e-03 2.058406e-06 ; 0.341195 2.067498e-01 7.698960e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 248 551 O_Lyso_30 OD2_Lyso_70 1 1.304722e-03 2.058406e-06 ; 0.341195 2.067498e-01 7.698960e-02 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 248 552 O_Lyso_30 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 248 554 @@ -23456,16 +25512,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_30 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 248 1284 N_Lyso_31 ND1_Lyso_31 1 0.000000e+00 2.296516e-05 ; 0.410603 -2.296516e-05 5.585714e-01 8.034432e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 249 253 N_Lyso_31 CD2_Lyso_31 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.073623e-01 8.408663e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 254 + N_Lyso_31 CE1_Lyso_31 1 0.000000e+00 1.478396e-06 ; 0.326700 -1.478396e-06 0.000000e+00 3.869535e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 255 + N_Lyso_31 NE2_Lyso_31 1 0.000000e+00 1.044730e-06 ; 0.317383 -1.044730e-06 0.000000e+00 2.931379e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 249 256 N_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.513408e-05 ; 0.396579 -1.513408e-05 1.000000e+00 9.999187e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 260 - N_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.628604e-06 ; 0.352083 -3.628604e-06 6.395100e-04 2.439880e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 261 + N_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.172185e-06 ; 0.348161 -3.172185e-06 6.395100e-04 2.439880e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 261 N_Lyso_31 CG_Lyso_32 1 0.000000e+00 6.432297e-06 ; 0.369287 -6.432297e-06 1.984065e-03 2.211799e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 262 - N_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.219150e-06 ; 0.337947 -2.219150e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 263 - N_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.219150e-06 ; 0.337947 -2.219150e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 264 + N_Lyso_31 CD1_Lyso_32 1 0.000000e+00 1.915258e-06 ; 0.333825 -1.915258e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 263 + N_Lyso_31 CD2_Lyso_32 1 0.000000e+00 1.915258e-06 ; 0.333825 -1.915258e-06 6.979600e-04 3.355020e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 264 + N_Lyso_31 C_Lyso_32 1 0.000000e+00 9.634219e-07 ; 0.315247 -9.634219e-07 0.000000e+00 6.338612e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 265 + N_Lyso_31 O_Lyso_32 1 0.000000e+00 2.692614e-07 ; 0.283475 -2.692614e-07 0.000000e+00 2.605546e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 249 266 + N_Lyso_31 N_Lyso_33 1 0.000000e+00 3.219215e-07 ; 0.287726 -3.219215e-07 0.000000e+00 8.180295e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 249 267 + N_Lyso_31 CA_Lyso_33 1 0.000000e+00 9.132699e-06 ; 0.380233 -9.132699e-06 0.000000e+00 5.532512e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 268 + N_Lyso_31 CB_Lyso_33 1 0.000000e+00 4.101527e-06 ; 0.355696 -4.101527e-06 0.000000e+00 3.072350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 249 269 + N_Lyso_31 CG_Lyso_33 1 0.000000e+00 3.699393e-06 ; 0.352650 -3.699393e-06 0.000000e+00 8.328122e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 249 270 + N_Lyso_31 CD1_Lyso_33 1 0.000000e+00 2.970056e-06 ; 0.346256 -2.970056e-06 0.000000e+00 2.476915e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 271 + N_Lyso_31 CD2_Lyso_33 1 0.000000e+00 2.970056e-06 ; 0.346256 -2.970056e-06 0.000000e+00 2.476915e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 249 272 N_Lyso_31 CG_Lyso_70 1 2.766432e-03 1.258081e-05 ; 0.407035 1.520797e-01 2.688782e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 249 550 N_Lyso_31 OD1_Lyso_70 1 9.155305e-04 1.114327e-06 ; 0.326756 1.880498e-01 5.372252e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 249 551 N_Lyso_31 OD2_Lyso_70 1 9.155305e-04 1.114327e-06 ; 0.326756 1.880498e-01 5.372252e-02 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 249 552 - N_Lyso_31 CE1_Lyso_104 1 0.000000e+00 1.524401e-06 ; 0.327535 -1.524401e-06 1.064677e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 810 - N_Lyso_31 CE2_Lyso_104 1 0.000000e+00 1.524401e-06 ; 0.327535 -1.524401e-06 1.064677e-03 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 811 N_Lyso_31 CZ_Lyso_104 1 1.643684e-03 5.150162e-06 ; 0.382531 1.311462e-01 2.070395e-03 1.229000e-05 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 249 812 CA_Lyso_31 CE1_Lyso_31 1 0.000000e+00 1.494981e-05 ; 0.396174 -1.494981e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 255 CA_Lyso_31 NE2_Lyso_31 1 0.000000e+00 1.254547e-05 ; 0.390428 -1.254547e-05 1.000000e+00 9.999998e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 250 256 @@ -23481,12 +25545,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_31 CG_Lyso_33 1 8.063453e-03 2.033097e-04 ; 0.541510 7.995102e-02 9.179066e-01 1.970834e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 270 CA_Lyso_31 CD1_Lyso_33 1 0.000000e+00 1.466101e-05 ; 0.395531 -1.466101e-05 1.712955e-03 3.535509e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 271 CA_Lyso_31 CD2_Lyso_33 1 0.000000e+00 1.466101e-05 ; 0.395531 -1.466101e-05 1.712955e-03 3.535509e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 272 + CA_Lyso_31 C_Lyso_33 1 0.000000e+00 6.689442e-06 ; 0.370495 -6.689442e-06 0.000000e+00 2.583047e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 273 + CA_Lyso_31 O_Lyso_33 1 0.000000e+00 2.522127e-06 ; 0.341571 -2.522127e-06 0.000000e+00 3.242323e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 274 + CA_Lyso_31 N_Lyso_34 1 0.000000e+00 8.562590e-06 ; 0.378196 -8.562590e-06 0.000000e+00 3.381232e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 250 275 + CA_Lyso_31 CA_Lyso_34 1 0.000000e+00 2.994871e-05 ; 0.419789 -2.994871e-05 0.000000e+00 1.647095e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 276 + CA_Lyso_31 CB_Lyso_34 1 0.000000e+00 3.765698e-05 ; 0.427878 -3.765698e-05 0.000000e+00 1.862088e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 277 + CA_Lyso_31 OG1_Lyso_34 1 0.000000e+00 3.755032e-06 ; 0.353089 -3.755032e-06 0.000000e+00 7.562420e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 250 278 + CA_Lyso_31 CG2_Lyso_34 1 0.000000e+00 1.870394e-05 ; 0.403640 -1.870394e-05 0.000000e+00 1.473909e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 279 + CA_Lyso_31 O_Lyso_34 1 0.000000e+00 4.255281e-06 ; 0.356788 -4.255281e-06 0.000000e+00 1.691457e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 281 + CA_Lyso_31 CE_Lyso_35 1 0.000000e+00 3.361901e-05 ; 0.423853 -3.361901e-05 0.000000e+00 2.088677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 287 + CA_Lyso_31 NZ_Lyso_35 1 0.000000e+00 1.378934e-05 ; 0.393516 -1.378934e-05 0.000000e+00 2.092055e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 250 288 CA_Lyso_31 CA_Lyso_66 1 2.530472e-02 8.219992e-04 ; 0.564865 1.947473e-01 6.111214e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 512 CA_Lyso_31 CB_Lyso_66 1 2.179334e-02 4.077324e-04 ; 0.515239 2.912142e-01 3.911093e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 513 CA_Lyso_31 CG_Lyso_66 1 2.965546e-02 7.474813e-04 ; 0.541480 2.941367e-01 4.137341e-01 1.176500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 514 CA_Lyso_31 CD1_Lyso_66 1 1.353890e-02 1.755016e-04 ; 0.484674 2.611115e-01 2.191447e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 515 CA_Lyso_31 CD2_Lyso_66 1 1.353890e-02 1.755016e-04 ; 0.484674 2.611115e-01 2.191447e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 250 516 - CA_Lyso_31 O_Lyso_66 1 0.000000e+00 4.245319e-06 ; 0.356719 -4.245319e-06 1.246847e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 250 518 CA_Lyso_31 CA_Lyso_67 1 1.418245e-02 4.649042e-04 ; 0.565721 1.081630e-01 1.154901e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 250 520 CA_Lyso_31 CB_Lyso_70 1 2.174102e-02 4.181168e-04 ; 0.517610 2.826194e-01 3.314913e-01 2.468000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 250 549 CA_Lyso_31 CG_Lyso_70 1 6.965511e-03 3.634740e-05 ; 0.416473 3.337126e-01 8.860465e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 250 550 @@ -23497,15 +25570,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_31 CZ_Lyso_104 1 1.645461e-02 1.407502e-04 ; 0.452231 4.809128e-01 1.322326e-02 1.507997e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 250 812 CB_Lyso_31 CA_Lyso_32 1 0.000000e+00 4.983495e-05 ; 0.437987 -4.983495e-05 1.000000e+00 9.999980e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 260 CB_Lyso_31 CB_Lyso_32 1 0.000000e+00 1.636220e-04 ; 0.483601 -1.636220e-04 6.166603e-02 5.137862e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 261 - CB_Lyso_31 CG_Lyso_32 1 0.000000e+00 3.554311e-05 ; 0.425823 -3.554311e-05 7.957925e-04 2.858622e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 262 + CB_Lyso_31 CG_Lyso_32 1 0.000000e+00 3.265629e-05 ; 0.422828 -3.265629e-05 7.957925e-04 2.858622e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 262 + CB_Lyso_31 CD1_Lyso_32 1 0.000000e+00 9.762688e-06 ; 0.382353 -9.762688e-06 0.000000e+00 6.161791e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 263 + CB_Lyso_31 CD2_Lyso_32 1 0.000000e+00 9.762688e-06 ; 0.382353 -9.762688e-06 0.000000e+00 6.161791e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 264 CB_Lyso_31 C_Lyso_32 1 0.000000e+00 9.640868e-06 ; 0.381953 -9.640868e-06 9.126484e-01 5.597869e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 265 CB_Lyso_31 O_Lyso_32 1 0.000000e+00 1.535861e-05 ; 0.397066 -1.535861e-05 7.017753e-02 2.362457e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 266 CB_Lyso_31 N_Lyso_33 1 0.000000e+00 4.330013e-05 ; 0.432887 -4.330013e-05 8.775262e-03 8.941441e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 267 CB_Lyso_31 CA_Lyso_33 1 0.000000e+00 1.656011e-04 ; 0.484085 -1.656011e-04 6.319677e-02 1.247371e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 268 - CB_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.280006e-05 ; 0.391082 -1.280006e-05 9.132200e-04 5.780527e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 269 + CB_Lyso_31 CB_Lyso_33 1 0.000000e+00 1.172391e-05 ; 0.388230 -1.172391e-05 9.132200e-04 5.780527e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 269 CB_Lyso_31 CG_Lyso_33 1 7.015356e-03 1.335852e-04 ; 0.516755 9.210454e-02 6.558865e-01 1.114586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 270 CB_Lyso_31 CD1_Lyso_33 1 4.297536e-03 4.925387e-05 ; 0.474829 9.374297e-02 3.421862e-01 5.634496e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 271 CB_Lyso_31 CD2_Lyso_33 1 4.297536e-03 4.925387e-05 ; 0.474829 9.374297e-02 3.421862e-01 5.634496e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 272 + CB_Lyso_31 C_Lyso_33 1 0.000000e+00 3.774033e-06 ; 0.353238 -3.774033e-06 0.000000e+00 2.647861e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 273 + CB_Lyso_31 O_Lyso_33 1 0.000000e+00 2.713035e-06 ; 0.343654 -2.713035e-06 0.000000e+00 3.430641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 274 + CB_Lyso_31 N_Lyso_34 1 0.000000e+00 4.369771e-06 ; 0.357579 -4.369771e-06 0.000000e+00 4.952292e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 275 + CB_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.913172e-05 ; 0.404402 -1.913172e-05 0.000000e+00 2.011317e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 276 + CB_Lyso_31 CB_Lyso_34 1 0.000000e+00 2.365561e-05 ; 0.411618 -2.365561e-05 0.000000e+00 1.834801e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 277 + CB_Lyso_31 OG1_Lyso_34 1 0.000000e+00 4.966006e-06 ; 0.361410 -4.966006e-06 0.000000e+00 7.602690e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 251 278 + CB_Lyso_31 CG2_Lyso_34 1 0.000000e+00 1.537259e-05 ; 0.397096 -1.537259e-05 0.000000e+00 1.487146e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 251 279 + CB_Lyso_31 O_Lyso_34 1 0.000000e+00 2.072501e-06 ; 0.336027 -2.072501e-06 0.000000e+00 1.732847e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 281 + CB_Lyso_31 CG_Lyso_35 1 0.000000e+00 1.611004e-05 ; 0.398650 -1.611004e-05 0.000000e+00 1.914902e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 285 + CB_Lyso_31 CD_Lyso_35 1 0.000000e+00 1.677080e-05 ; 0.399987 -1.677080e-05 0.000000e+00 2.533677e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 286 + CB_Lyso_31 CE_Lyso_35 1 0.000000e+00 1.750976e-05 ; 0.401427 -1.750976e-05 0.000000e+00 3.465370e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 287 + CB_Lyso_31 NZ_Lyso_35 1 0.000000e+00 7.093386e-06 ; 0.372310 -7.093386e-06 0.000000e+00 3.167980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 251 288 CB_Lyso_31 CA_Lyso_66 1 1.583225e-02 1.974208e-04 ; 0.481550 3.174187e-01 6.475728e-01 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 512 CB_Lyso_31 CB_Lyso_66 1 5.004944e-03 1.876982e-05 ; 0.394164 3.336401e-01 8.848110e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 513 CB_Lyso_31 CG_Lyso_66 1 7.313417e-03 3.940337e-05 ; 0.418699 3.393496e-01 9.875624e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 514 @@ -23515,19 +25602,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_31 O_Lyso_66 1 3.710026e-03 1.616176e-05 ; 0.404128 2.129145e-01 8.668629e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 251 518 CB_Lyso_31 N_Lyso_67 1 2.757601e-03 1.991533e-05 ; 0.439652 9.545870e-02 9.044305e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 251 519 CB_Lyso_31 CA_Lyso_67 1 2.032325e-02 4.206603e-04 ; 0.523990 2.454678e-01 1.621800e-01 5.500000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 520 - CB_Lyso_31 CB_Lyso_67 1 0.000000e+00 1.668582e-05 ; 0.399818 -1.668582e-05 8.494675e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 521 - CB_Lyso_31 CA_Lyso_70 1 0.000000e+00 5.245455e-05 ; 0.439861 -5.245455e-05 2.066000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 251 548 CB_Lyso_31 CB_Lyso_70 1 1.391878e-02 2.156459e-04 ; 0.499294 2.245955e-01 1.085344e-01 1.072500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 251 549 CB_Lyso_31 CG_Lyso_70 1 6.202003e-03 2.843544e-05 ; 0.407588 3.381770e-01 9.655279e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 251 550 CB_Lyso_31 OD1_Lyso_70 1 1.242098e-03 1.170187e-06 ; 0.313100 3.296071e-01 8.187408e-01 2.501500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 251 551 CB_Lyso_31 OD2_Lyso_70 1 1.242098e-03 1.170187e-06 ; 0.313100 3.296071e-01 8.187408e-01 2.501500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 251 552 - CB_Lyso_31 CE1_Lyso_104 1 0.000000e+00 8.420615e-06 ; 0.377670 -8.420615e-06 1.230275e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 810 - CB_Lyso_31 CE2_Lyso_104 1 0.000000e+00 8.420615e-06 ; 0.377670 -8.420615e-06 1.230275e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 811 - CB_Lyso_31 CZ_Lyso_104 1 0.000000e+00 7.109991e-06 ; 0.372382 -7.109991e-06 4.995425e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 251 812 CG_Lyso_31 O_Lyso_31 1 0.000000e+00 4.087249e-06 ; 0.355593 -4.087249e-06 1.000000e+00 7.007610e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 258 CG_Lyso_31 N_Lyso_32 1 0.000000e+00 1.963726e-06 ; 0.334521 -1.963726e-06 1.000000e+00 7.893254e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 259 CG_Lyso_31 CA_Lyso_32 1 0.000000e+00 1.170303e-05 ; 0.388173 -1.170303e-05 1.000000e+00 4.278621e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 260 CG_Lyso_31 CB_Lyso_32 1 0.000000e+00 6.354480e-05 ; 0.446948 -6.354480e-05 7.031605e-03 4.950142e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 261 + CG_Lyso_31 CG_Lyso_32 1 0.000000e+00 9.213708e-06 ; 0.380513 -9.213708e-06 0.000000e+00 4.456460e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 262 + CG_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.519439e-06 ; 0.341540 -2.519439e-06 0.000000e+00 6.307460e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 263 + CG_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.519439e-06 ; 0.341540 -2.519439e-06 0.000000e+00 6.307460e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 264 CG_Lyso_31 C_Lyso_32 1 2.013484e-03 9.851030e-06 ; 0.412024 1.028857e-01 7.887284e-01 1.089218e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 265 CG_Lyso_31 O_Lyso_32 1 8.302435e-04 2.244329e-06 ; 0.373233 7.678290e-02 4.128931e-01 9.422477e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 266 CG_Lyso_31 N_Lyso_33 1 0.000000e+00 3.047200e-06 ; 0.346996 -3.047200e-06 1.177792e-02 7.030412e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 267 @@ -23536,7 +25621,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_31 CG_Lyso_33 1 5.660579e-03 6.998673e-05 ; 0.480868 1.144580e-01 2.669880e-01 2.951004e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 270 CG_Lyso_31 CD1_Lyso_33 1 4.740086e-03 3.546795e-05 ; 0.442257 1.583712e-01 3.527157e-01 1.674637e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 271 CG_Lyso_31 CD2_Lyso_33 1 4.740086e-03 3.546795e-05 ; 0.442257 1.583712e-01 3.527157e-01 1.674637e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 272 - CG_Lyso_31 CB_Lyso_49 1 0.000000e+00 5.981708e-06 ; 0.367059 -5.981708e-06 2.533725e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 387 + CG_Lyso_31 C_Lyso_33 1 0.000000e+00 2.654174e-06 ; 0.343026 -2.654174e-06 0.000000e+00 1.657405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 273 + CG_Lyso_31 O_Lyso_33 1 0.000000e+00 5.099904e-07 ; 0.298972 -5.099904e-07 0.000000e+00 6.203760e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 274 + CG_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.474479e-05 ; 0.395719 -1.474479e-05 0.000000e+00 3.366477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 276 + CG_Lyso_31 CB_Lyso_34 1 0.000000e+00 1.554959e-05 ; 0.397475 -1.554959e-05 0.000000e+00 5.039407e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 277 + CG_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.235335e-06 ; 0.321846 -1.235335e-06 0.000000e+00 2.460140e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 252 278 + CG_Lyso_31 CG2_Lyso_34 1 0.000000e+00 5.667233e-06 ; 0.365410 -5.667233e-06 0.000000e+00 5.301942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 279 + CG_Lyso_31 CD_Lyso_35 1 0.000000e+00 6.390597e-06 ; 0.369087 -6.390597e-06 0.000000e+00 1.527692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 286 + CG_Lyso_31 CE_Lyso_35 1 0.000000e+00 6.877355e-06 ; 0.371351 -6.877355e-06 0.000000e+00 2.525760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 287 + CG_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.766638e-06 ; 0.344215 -2.766638e-06 0.000000e+00 2.207033e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 252 288 CG_Lyso_31 CA_Lyso_66 1 8.213471e-03 5.345191e-05 ; 0.432089 3.155224e-01 6.243688e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 512 CG_Lyso_31 CB_Lyso_66 1 2.820704e-03 6.033680e-06 ; 0.358953 3.296649e-01 8.196533e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 513 CG_Lyso_31 CG_Lyso_66 1 3.689047e-03 1.002339e-05 ; 0.373551 3.394327e-01 9.891423e-01 2.497750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 252 514 @@ -23544,11 +25637,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_31 CD2_Lyso_66 1 2.231385e-03 3.716535e-06 ; 0.344292 3.349277e-01 9.070070e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 252 516 CG_Lyso_31 C_Lyso_66 1 5.230880e-03 2.500982e-05 ; 0.410446 2.735136e-01 2.782116e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 517 CG_Lyso_31 O_Lyso_66 1 2.595027e-03 6.754807e-06 ; 0.370890 2.492360e-01 1.743765e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 252 518 - CG_Lyso_31 N_Lyso_67 1 0.000000e+00 1.935999e-06 ; 0.334125 -1.935999e-06 2.251925e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 252 519 - CG_Lyso_31 CB_Lyso_69 1 0.000000e+00 1.059798e-05 ; 0.384977 -1.059798e-05 1.761250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 540 - CG_Lyso_31 CG_Lyso_69 1 0.000000e+00 6.535048e-06 ; 0.369775 -6.535048e-06 1.170640e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 252 541 - CG_Lyso_31 CD_Lyso_69 1 0.000000e+00 4.255760e-06 ; 0.356792 -4.255760e-06 2.221250e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 542 - CG_Lyso_31 NE2_Lyso_69 1 0.000000e+00 2.774184e-06 ; 0.344293 -2.774184e-06 9.229875e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 252 544 CG_Lyso_31 CG_Lyso_70 1 4.543114e-03 1.522652e-05 ; 0.386849 3.388806e-01 9.786893e-01 2.499000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 252 550 CG_Lyso_31 OD1_Lyso_70 1 1.399916e-03 1.467576e-06 ; 0.318725 3.338436e-01 8.882821e-01 2.498000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 252 551 CG_Lyso_31 OD2_Lyso_70 1 1.399916e-03 1.467576e-06 ; 0.318725 3.338436e-01 8.882821e-01 2.498000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 252 552 @@ -23557,6 +25645,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 N_Lyso_32 1 0.000000e+00 1.264917e-05 ; 0.390696 -1.264917e-05 6.742110e-01 2.755444e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 259 ND1_Lyso_31 CA_Lyso_32 1 0.000000e+00 3.300126e-05 ; 0.423199 -3.300126e-05 3.532239e-01 2.324679e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 260 ND1_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.572039e-06 ; 0.351622 -3.572039e-06 2.971697e-03 4.500012e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 261 + ND1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.066790e-05 ; 0.385188 -1.066790e-05 0.000000e+00 3.638466e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 262 + ND1_Lyso_31 CD1_Lyso_32 1 0.000000e+00 5.145026e-06 ; 0.362479 -5.145026e-06 0.000000e+00 1.392757e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 263 + ND1_Lyso_31 CD2_Lyso_32 1 0.000000e+00 5.145026e-06 ; 0.362479 -5.145026e-06 0.000000e+00 1.392757e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 264 ND1_Lyso_31 C_Lyso_32 1 0.000000e+00 1.564047e-06 ; 0.328237 -1.564047e-06 2.865188e-02 8.750907e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 265 ND1_Lyso_31 O_Lyso_32 1 0.000000e+00 1.355969e-06 ; 0.324355 -1.355969e-06 3.536431e-02 8.677132e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 266 ND1_Lyso_31 N_Lyso_33 1 0.000000e+00 1.089667e-06 ; 0.318499 -1.089667e-06 4.370280e-03 1.352417e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 267 @@ -23565,7 +25656,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 CG_Lyso_33 1 0.000000e+00 6.785956e-06 ; 0.370938 -6.785956e-06 4.996880e-03 3.926295e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 270 ND1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 3.609883e-06 ; 0.351931 -3.609883e-06 5.073660e-03 2.830562e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 271 ND1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 3.609883e-06 ; 0.351931 -3.609883e-06 5.073660e-03 2.830562e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 272 - ND1_Lyso_31 CB_Lyso_49 1 0.000000e+00 4.177635e-06 ; 0.356241 -4.177635e-06 5.025500e-04 1.943000e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 387 + ND1_Lyso_31 C_Lyso_33 1 0.000000e+00 2.274943e-06 ; 0.338647 -2.274943e-06 0.000000e+00 3.840655e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 273 + ND1_Lyso_31 O_Lyso_33 1 0.000000e+00 1.405053e-06 ; 0.325318 -1.405053e-06 0.000000e+00 6.692657e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 274 + ND1_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.150486e-05 ; 0.387621 -1.150486e-05 0.000000e+00 4.044315e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 276 + ND1_Lyso_31 CB_Lyso_34 1 0.000000e+00 1.195312e-05 ; 0.388857 -1.195312e-05 0.000000e+00 5.432715e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 277 + ND1_Lyso_31 OG1_Lyso_34 1 0.000000e+00 9.308124e-07 ; 0.314344 -9.308124e-07 0.000000e+00 2.286385e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 253 278 + ND1_Lyso_31 CG2_Lyso_34 1 0.000000e+00 3.183098e-06 ; 0.348260 -3.183098e-06 0.000000e+00 5.641395e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 253 279 + ND1_Lyso_31 CD_Lyso_35 1 0.000000e+00 5.141597e-06 ; 0.362458 -5.141597e-06 0.000000e+00 2.221515e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 286 + ND1_Lyso_31 CE_Lyso_35 1 0.000000e+00 5.483052e-06 ; 0.364406 -5.483052e-06 0.000000e+00 3.530463e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 287 + ND1_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.168960e-06 ; 0.337304 -2.168960e-06 0.000000e+00 2.714235e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 253 288 ND1_Lyso_31 CA_Lyso_66 1 3.900588e-03 1.161245e-05 ; 0.379285 3.275489e-01 7.869492e-01 2.501000e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 512 ND1_Lyso_31 CB_Lyso_66 1 2.269964e-03 3.878983e-06 ; 0.345767 3.320932e-01 8.588606e-01 2.501250e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 513 ND1_Lyso_31 CG_Lyso_66 1 2.814049e-03 5.840890e-06 ; 0.357156 3.389412e-01 9.798318e-01 2.502000e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 514 @@ -23581,7 +25680,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND1_Lyso_31 CD_Lyso_69 1 2.732241e-03 1.352494e-05 ; 0.412828 1.379885e-01 2.050196e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 542 ND1_Lyso_31 OE1_Lyso_69 1 1.180347e-03 3.378277e-06 ; 0.376803 1.031012e-01 1.047716e-02 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 253 543 ND1_Lyso_31 NE2_Lyso_69 1 1.920179e-03 5.183900e-06 ; 0.373152 1.778144e-01 4.411833e-02 0.000000e+00 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 253 544 - ND1_Lyso_31 C_Lyso_69 1 0.000000e+00 2.500290e-06 ; 0.341323 -2.500290e-06 2.565800e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 253 545 ND1_Lyso_31 N_Lyso_70 1 1.853077e-03 8.218968e-06 ; 0.405341 1.044503e-01 1.075270e-02 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 253 547 ND1_Lyso_31 CA_Lyso_70 1 1.265022e-02 1.482654e-04 ; 0.476603 2.698339e-01 2.591934e-01 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 253 548 ND1_Lyso_31 CB_Lyso_70 1 7.941773e-03 4.678739e-05 ; 0.424980 3.370126e-01 9.441351e-01 2.502000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 253 549 @@ -23593,6 +25691,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 N_Lyso_32 1 0.000000e+00 3.053918e-06 ; 0.347060 -3.053918e-06 9.960975e-01 2.950624e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 254 259 CD2_Lyso_31 CA_Lyso_32 1 1.212071e-03 5.017969e-06 ; 0.400713 7.319279e-02 9.962834e-01 2.436199e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 260 CD2_Lyso_31 CB_Lyso_32 1 0.000000e+00 6.870938e-05 ; 0.449868 -6.870938e-05 9.187860e-02 4.871730e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 261 + CD2_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.583513e-05 ; 0.398078 -1.583513e-05 0.000000e+00 4.163390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 262 + CD2_Lyso_31 CD1_Lyso_32 1 0.000000e+00 4.867611e-06 ; 0.360808 -4.867611e-06 0.000000e+00 1.046081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 263 + CD2_Lyso_31 CD2_Lyso_32 1 0.000000e+00 4.867611e-06 ; 0.360808 -4.867611e-06 0.000000e+00 1.046081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 264 CD2_Lyso_31 C_Lyso_32 1 9.034532e-04 1.647371e-06 ; 0.349527 1.238682e-01 9.896420e-01 9.126722e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 265 CD2_Lyso_31 O_Lyso_32 1 3.622481e-04 2.670495e-07 ; 0.300560 1.228459e-01 9.467793e-01 8.904903e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 266 CD2_Lyso_31 N_Lyso_33 1 1.951380e-03 5.246736e-06 ; 0.372899 1.814405e-01 5.134744e-01 1.563959e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 254 267 @@ -23601,13 +25702,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 CG_Lyso_33 1 2.821853e-03 1.246997e-05 ; 0.405093 1.596405e-01 9.306809e-01 4.312104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 270 CD2_Lyso_31 CD1_Lyso_33 1 1.217364e-03 2.089258e-06 ; 0.346015 1.773328e-01 9.538752e-01 3.144316e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 271 CD2_Lyso_31 CD2_Lyso_33 1 1.217364e-03 2.089258e-06 ; 0.346015 1.773328e-01 9.538752e-01 3.144316e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 272 - CD2_Lyso_31 C_Lyso_33 1 0.000000e+00 3.168884e-06 ; 0.348131 -3.168884e-06 1.032642e-03 4.340618e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 273 - CD2_Lyso_31 CG_Lyso_45 1 0.000000e+00 8.204573e-06 ; 0.376852 -8.204573e-06 2.086825e-04 2.317250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 354 - CD2_Lyso_31 CA_Lyso_46 1 0.000000e+00 2.040484e-05 ; 0.406579 -2.040484e-05 3.613250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 361 - CD2_Lyso_31 CG_Lyso_46 1 0.000000e+00 2.528000e-05 ; 0.413903 -2.528000e-05 3.137500e-06 1.250750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 363 + CD2_Lyso_31 C_Lyso_33 1 0.000000e+00 3.036567e-06 ; 0.346895 -3.036567e-06 1.032642e-03 4.340618e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 273 + CD2_Lyso_31 O_Lyso_33 1 0.000000e+00 3.673547e-06 ; 0.352444 -3.673547e-06 0.000000e+00 8.195715e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 274 + CD2_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.566490e-05 ; 0.397720 -1.566490e-05 0.000000e+00 5.339275e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 276 + CD2_Lyso_31 CB_Lyso_34 1 0.000000e+00 7.509740e-06 ; 0.374084 -7.509740e-06 0.000000e+00 6.459980e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 277 + CD2_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.232425e-06 ; 0.321783 -1.232425e-06 0.000000e+00 2.419455e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 254 278 + CD2_Lyso_31 CG2_Lyso_34 1 0.000000e+00 4.123759e-06 ; 0.355856 -4.123759e-06 0.000000e+00 7.273707e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 279 + CD2_Lyso_31 CB_Lyso_35 1 0.000000e+00 6.352479e-06 ; 0.368903 -6.352479e-06 0.000000e+00 1.468712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 284 + CD2_Lyso_31 CG_Lyso_35 1 0.000000e+00 6.647929e-06 ; 0.370303 -6.647929e-06 0.000000e+00 1.992845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 285 + CD2_Lyso_31 CD_Lyso_35 1 0.000000e+00 7.053426e-06 ; 0.372135 -7.053426e-06 0.000000e+00 3.029537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 286 + CD2_Lyso_31 CE_Lyso_35 1 0.000000e+00 7.310591e-06 ; 0.373247 -7.310591e-06 0.000000e+00 3.951290e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 287 + CD2_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.973817e-06 ; 0.346292 -2.973817e-06 0.000000e+00 3.719210e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 254 288 CD2_Lyso_31 CD1_Lyso_46 1 2.752566e-03 1.931959e-05 ; 0.437566 9.804323e-02 9.505480e-03 2.225000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 364 CD2_Lyso_31 CD2_Lyso_46 1 2.752566e-03 1.931959e-05 ; 0.437566 9.804323e-02 9.505480e-03 2.225000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 365 - CD2_Lyso_31 CA_Lyso_49 1 0.000000e+00 1.491580e-05 ; 0.396099 -1.491580e-05 5.660500e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 386 CD2_Lyso_31 CB_Lyso_49 1 5.472489e-03 3.686971e-05 ; 0.434591 2.030673e-01 7.172280e-02 4.997750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 387 CD2_Lyso_31 CA_Lyso_66 1 1.111193e-02 1.070696e-04 ; 0.461296 2.883052e-01 3.698182e-01 1.675000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 512 CD2_Lyso_31 CB_Lyso_66 1 4.074814e-03 1.299843e-05 ; 0.383675 3.193482e-01 6.720689e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 513 @@ -23615,11 +25722,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_31 CD1_Lyso_66 1 2.245973e-03 3.745306e-06 ; 0.344361 3.367145e-01 9.387355e-01 2.500500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 515 CD2_Lyso_31 CD2_Lyso_66 1 2.245973e-03 3.745306e-06 ; 0.344361 3.367145e-01 9.387355e-01 2.500500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 254 516 CD2_Lyso_31 C_Lyso_66 1 1.811030e-03 1.155609e-05 ; 0.430673 7.095457e-02 5.644102e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 517 - CD2_Lyso_31 O_Lyso_66 1 0.000000e+00 8.824341e-07 ; 0.312949 -8.824341e-07 9.288850e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 254 518 - CD2_Lyso_31 CG_Lyso_69 1 0.000000e+00 7.868273e-06 ; 0.375540 -7.868273e-06 2.953575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 541 - CD2_Lyso_31 CD_Lyso_69 1 0.000000e+00 3.719184e-06 ; 0.352807 -3.719184e-06 8.576500e-05 1.784750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 542 - CD2_Lyso_31 CA_Lyso_70 1 0.000000e+00 2.336771e-05 ; 0.411198 -2.336771e-05 8.182500e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 254 548 - CD2_Lyso_31 CB_Lyso_70 1 0.000000e+00 6.532508e-06 ; 0.369763 -6.532508e-06 1.173715e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 254 549 CD2_Lyso_31 CG_Lyso_70 1 9.260381e-04 2.281390e-06 ; 0.367504 9.397196e-02 8.789225e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 254 550 CD2_Lyso_31 OD1_Lyso_70 1 3.396466e-04 3.266279e-07 ; 0.314175 8.829606e-02 7.879837e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 254 551 CD2_Lyso_31 OD2_Lyso_70 1 3.396466e-04 3.266279e-07 ; 0.314175 8.829606e-02 7.879837e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 254 552 @@ -23628,7 +25730,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_31 N_Lyso_32 1 0.000000e+00 3.678276e-06 ; 0.352482 -3.678276e-06 1.877663e-01 9.735490e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 255 259 CE1_Lyso_31 CA_Lyso_32 1 0.000000e+00 2.393258e-05 ; 0.412018 -2.393258e-05 2.313661e-01 1.164746e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 260 CE1_Lyso_31 CB_Lyso_32 1 0.000000e+00 3.483351e-06 ; 0.350886 -3.483351e-06 1.759713e-03 2.182131e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 261 - CE1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.442641e-05 ; 0.394999 -1.442641e-05 1.809950e-04 2.210206e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 262 + CE1_Lyso_31 CG_Lyso_32 1 0.000000e+00 1.028783e-05 ; 0.384026 -1.028783e-05 1.809950e-04 2.210206e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 262 + CE1_Lyso_31 CD1_Lyso_32 1 0.000000e+00 3.442415e-06 ; 0.350541 -3.442415e-06 0.000000e+00 7.453845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 263 + CE1_Lyso_31 CD2_Lyso_32 1 0.000000e+00 3.442415e-06 ; 0.350541 -3.442415e-06 0.000000e+00 7.453845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 264 CE1_Lyso_31 C_Lyso_32 1 0.000000e+00 3.408260e-06 ; 0.350250 -3.408260e-06 8.159127e-02 4.785158e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 255 265 CE1_Lyso_31 O_Lyso_32 1 0.000000e+00 2.308476e-06 ; 0.339060 -2.308476e-06 1.875746e-01 7.511514e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 255 266 CE1_Lyso_31 N_Lyso_33 1 0.000000e+00 3.329905e-07 ; 0.288538 -3.329905e-07 3.707352e-03 6.606207e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 255 267 @@ -23637,6 +25741,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_31 CG_Lyso_33 1 0.000000e+00 7.635949e-05 ; 0.453843 -7.635949e-05 9.960687e-03 4.400780e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 270 CE1_Lyso_31 CD1_Lyso_33 1 0.000000e+00 6.494952e-06 ; 0.369585 -6.494952e-06 1.877962e-03 2.317720e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 271 CE1_Lyso_31 CD2_Lyso_33 1 0.000000e+00 6.494952e-06 ; 0.369585 -6.494952e-06 1.877962e-03 2.317720e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 272 + CE1_Lyso_31 C_Lyso_33 1 0.000000e+00 3.034234e-06 ; 0.346873 -3.034234e-06 0.000000e+00 4.315190e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 255 273 + CE1_Lyso_31 O_Lyso_33 1 0.000000e+00 2.528392e-06 ; 0.341641 -2.528392e-06 0.000000e+00 7.172147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 255 274 + CE1_Lyso_31 CA_Lyso_34 1 0.000000e+00 9.691360e-06 ; 0.382119 -9.691360e-06 0.000000e+00 5.793010e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 276 + CE1_Lyso_31 CB_Lyso_34 1 0.000000e+00 7.569382e-06 ; 0.374330 -7.569382e-06 0.000000e+00 8.376687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 277 + CE1_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.284003e-06 ; 0.322884 -1.284003e-06 0.000000e+00 3.251265e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 255 278 + CE1_Lyso_31 CG2_Lyso_34 1 0.000000e+00 6.111697e-06 ; 0.367717 -6.111697e-06 0.000000e+00 9.751802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 279 + CE1_Lyso_31 CB_Lyso_35 1 0.000000e+00 6.541922e-06 ; 0.369807 -6.541922e-06 0.000000e+00 1.786155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 284 + CE1_Lyso_31 CG_Lyso_35 1 0.000000e+00 6.922422e-06 ; 0.371554 -6.922422e-06 0.000000e+00 2.646117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 285 + CE1_Lyso_31 CD_Lyso_35 1 0.000000e+00 7.361356e-06 ; 0.373462 -7.361356e-06 0.000000e+00 4.164010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 286 + CE1_Lyso_31 CE_Lyso_35 1 0.000000e+00 3.391251e-06 ; 0.350104 -3.391251e-06 0.000000e+00 5.594130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 287 + CE1_Lyso_31 NZ_Lyso_35 1 0.000000e+00 3.053554e-06 ; 0.347057 -3.053554e-06 0.000000e+00 4.546520e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 255 288 CE1_Lyso_31 CB_Lyso_49 1 4.030333e-03 2.158556e-05 ; 0.418283 1.881302e-01 5.380572e-02 5.879750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 255 387 CE1_Lyso_31 CA_Lyso_66 1 4.942406e-03 1.897007e-05 ; 0.395690 3.219201e-01 7.061653e-01 2.097000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 255 512 CE1_Lyso_31 CB_Lyso_66 1 3.278128e-03 8.239828e-06 ; 0.368736 3.260422e-01 7.644601e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 255 513 @@ -23664,6 +25779,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 N_Lyso_32 1 1.251297e-03 4.284541e-06 ; 0.388231 9.136010e-02 4.162070e-01 7.174896e-02 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 256 259 NE2_Lyso_31 CA_Lyso_32 1 4.086294e-03 3.751079e-05 ; 0.457584 1.112866e-01 7.216804e-01 8.478631e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 260 NE2_Lyso_31 CB_Lyso_32 1 0.000000e+00 2.207197e-06 ; 0.337795 -2.207197e-06 3.234460e-03 1.449983e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 261 + NE2_Lyso_31 CG_Lyso_32 1 0.000000e+00 7.736662e-06 ; 0.375013 -7.736662e-06 0.000000e+00 1.852969e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 262 + NE2_Lyso_31 CD1_Lyso_32 1 0.000000e+00 2.034868e-06 ; 0.335515 -2.034868e-06 0.000000e+00 5.618797e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 263 + NE2_Lyso_31 CD2_Lyso_32 1 0.000000e+00 2.034868e-06 ; 0.335515 -2.034868e-06 0.000000e+00 5.618797e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 264 NE2_Lyso_31 C_Lyso_32 1 1.938773e-03 6.106668e-06 ; 0.382866 1.538826e-01 6.102155e-01 3.158573e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 265 NE2_Lyso_31 O_Lyso_32 1 5.241601e-04 5.065611e-07 ; 0.314433 1.355926e-01 7.863239e-01 5.787057e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 266 NE2_Lyso_31 N_Lyso_33 1 1.430681e-03 4.033858e-06 ; 0.375863 1.268543e-01 4.517945e-02 3.933900e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 256 267 @@ -23672,11 +25790,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 CG_Lyso_33 1 3.270166e-03 2.376705e-05 ; 0.440116 1.124875e-01 3.146683e-01 3.612419e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 270 NE2_Lyso_31 CD1_Lyso_33 1 1.500895e-03 3.650584e-06 ; 0.366721 1.542688e-01 6.016267e-01 3.091057e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 271 NE2_Lyso_31 CD2_Lyso_33 1 1.500895e-03 3.650584e-06 ; 0.366721 1.542688e-01 6.016267e-01 3.091057e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 272 - NE2_Lyso_31 C_Lyso_33 1 0.000000e+00 2.295389e-06 ; 0.338900 -2.295389e-06 1.052052e-03 3.000387e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 273 - NE2_Lyso_31 O_Lyso_33 1 0.000000e+00 1.304534e-06 ; 0.323312 -1.304534e-06 7.485000e-06 6.060562e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 274 - NE2_Lyso_31 OE1_Lyso_45 1 0.000000e+00 6.880294e-07 ; 0.306526 -6.880294e-07 1.459575e-04 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 356 - NE2_Lyso_31 OE2_Lyso_45 1 0.000000e+00 6.880294e-07 ; 0.306526 -6.880294e-07 1.459575e-04 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 357 - NE2_Lyso_31 CA_Lyso_46 1 0.000000e+00 1.281301e-05 ; 0.391115 -1.281301e-05 2.169575e-04 2.484750e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 361 + NE2_Lyso_31 C_Lyso_33 1 0.000000e+00 2.200279e-06 ; 0.337707 -2.200279e-06 1.052052e-03 3.000387e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 273 + NE2_Lyso_31 O_Lyso_33 1 0.000000e+00 7.983334e-07 ; 0.310348 -7.983334e-07 7.485000e-06 6.060562e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 274 + NE2_Lyso_31 CA_Lyso_34 1 0.000000e+00 1.173800e-05 ; 0.388269 -1.173800e-05 0.000000e+00 4.715287e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 276 + NE2_Lyso_31 CB_Lyso_34 1 0.000000e+00 5.736236e-06 ; 0.365779 -5.736236e-06 0.000000e+00 6.151285e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 277 + NE2_Lyso_31 OG1_Lyso_34 1 0.000000e+00 9.449966e-07 ; 0.314740 -9.449966e-07 0.000000e+00 2.543920e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 256 278 + NE2_Lyso_31 CG2_Lyso_34 1 0.000000e+00 5.755322e-06 ; 0.365880 -5.755322e-06 0.000000e+00 8.223637e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 279 + NE2_Lyso_31 CB_Lyso_35 1 0.000000e+00 4.955805e-06 ; 0.361348 -4.955805e-06 0.000000e+00 1.726562e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 284 + NE2_Lyso_31 CG_Lyso_35 1 0.000000e+00 5.201875e-06 ; 0.362811 -5.201875e-06 0.000000e+00 2.410820e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 285 + NE2_Lyso_31 CD_Lyso_35 1 0.000000e+00 5.478062e-06 ; 0.364378 -5.478062e-06 0.000000e+00 3.506647e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 286 + NE2_Lyso_31 CE_Lyso_35 1 0.000000e+00 5.690453e-06 ; 0.365535 -5.690453e-06 0.000000e+00 4.677687e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 287 + NE2_Lyso_31 NZ_Lyso_35 1 0.000000e+00 2.274868e-06 ; 0.338646 -2.274868e-06 0.000000e+00 3.853167e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 256 288 NE2_Lyso_31 CA_Lyso_49 1 6.000841e-03 6.648058e-05 ; 0.472150 1.354159e-01 1.951174e-02 2.746500e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 386 NE2_Lyso_31 CB_Lyso_49 1 4.029689e-03 1.489055e-05 ; 0.393194 2.726291e-01 2.735164e-01 5.301000e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 387 NE2_Lyso_31 CA_Lyso_66 1 8.548663e-03 6.306200e-05 ; 0.441210 2.897134e-01 3.799764e-01 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 512 @@ -23686,13 +25810,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_31 CD2_Lyso_66 1 2.046572e-03 3.108343e-06 ; 0.339040 3.368720e-01 9.415852e-01 2.500750e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 256 516 NE2_Lyso_31 C_Lyso_66 1 2.260966e-03 1.137165e-05 ; 0.413925 1.123840e-01 1.252621e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 517 NE2_Lyso_31 O_Lyso_66 1 1.089715e-03 2.988307e-06 ; 0.374127 9.934386e-02 9.746380e-03 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 518 - NE2_Lyso_31 CA_Lyso_69 1 0.000000e+00 1.326098e-05 ; 0.392236 -1.326098e-05 1.615425e-04 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 256 539 NE2_Lyso_31 CB_Lyso_69 1 4.938124e-03 3.853791e-05 ; 0.445370 1.581888e-01 3.024191e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 540 NE2_Lyso_31 CG_Lyso_69 1 4.454035e-03 3.257344e-05 ; 0.440573 1.522592e-01 2.698084e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 541 NE2_Lyso_31 CD_Lyso_69 1 3.038198e-03 1.202882e-05 ; 0.397742 1.918444e-01 5.779201e-02 3.580000e-06 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 542 NE2_Lyso_31 OE1_Lyso_69 1 1.323072e-03 2.216706e-06 ; 0.344631 1.974235e-01 6.434168e-02 7.650000e-07 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 256 543 NE2_Lyso_31 NE2_Lyso_69 1 1.691541e-03 3.210927e-06 ; 0.351877 2.227791e-01 1.048064e-01 2.499250e-05 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 256 544 - NE2_Lyso_31 CB_Lyso_70 1 0.000000e+00 5.602786e-06 ; 0.365062 -5.602786e-06 4.998975e-04 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 256 549 NE2_Lyso_31 CG_Lyso_70 1 2.142530e-03 1.103883e-05 ; 0.415591 1.039611e-01 1.065196e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 256 550 NE2_Lyso_31 OD1_Lyso_70 1 1.467358e-03 3.251729e-06 ; 0.361074 1.655381e-01 3.483589e-02 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 551 NE2_Lyso_31 OD2_Lyso_70 1 1.467358e-03 3.251729e-06 ; 0.361074 1.655381e-01 3.483589e-02 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 256 552 @@ -23706,7 +25828,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_31 CG_Lyso_33 1 0.000000e+00 1.378245e-05 ; 0.393499 -1.378245e-05 9.768848e-01 2.565866e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 270 C_Lyso_31 CD1_Lyso_33 1 1.991568e-03 1.298615e-05 ; 0.432229 7.635718e-02 3.648803e-01 8.395288e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 271 C_Lyso_31 CD2_Lyso_33 1 1.991568e-03 1.298615e-05 ; 0.432229 7.635718e-02 3.648803e-01 8.395288e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 272 - C_Lyso_31 CG_Lyso_70 1 0.000000e+00 3.161295e-06 ; 0.348061 -3.161295e-06 3.494025e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 257 550 + C_Lyso_31 C_Lyso_33 1 0.000000e+00 1.500195e-06 ; 0.327099 -1.500195e-06 0.000000e+00 3.674173e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 257 273 + C_Lyso_31 O_Lyso_33 1 0.000000e+00 5.317766e-07 ; 0.300016 -5.317766e-07 0.000000e+00 2.811170e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 257 274 + C_Lyso_31 N_Lyso_34 1 0.000000e+00 1.800512e-06 ; 0.332111 -1.800512e-06 0.000000e+00 5.122072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 257 275 + C_Lyso_31 CA_Lyso_34 1 0.000000e+00 4.730249e-06 ; 0.359948 -4.730249e-06 0.000000e+00 8.724450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 276 + C_Lyso_31 CB_Lyso_34 1 0.000000e+00 5.768599e-06 ; 0.365951 -5.768599e-06 0.000000e+00 1.070838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 257 277 + C_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.354512e-06 ; 0.324326 -1.354512e-06 0.000000e+00 4.869545e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 257 278 + C_Lyso_31 CG2_Lyso_34 1 0.000000e+00 2.570043e-06 ; 0.342107 -2.570043e-06 0.000000e+00 1.020561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 257 279 C_Lyso_31 OD1_Lyso_70 1 1.178275e-03 3.681383e-06 ; 0.382350 9.428059e-02 8.841577e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 257 551 C_Lyso_31 OD2_Lyso_70 1 1.178275e-03 3.681383e-06 ; 0.382350 9.428059e-02 8.841577e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 257 552 O_Lyso_31 O_Lyso_31 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 258 @@ -23722,8 +25850,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_31 CG_Lyso_33 1 0.000000e+00 4.446740e-06 ; 0.358099 -4.446740e-06 9.857142e-01 2.824646e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 270 O_Lyso_31 CD1_Lyso_33 1 5.991493e-04 1.058675e-06 ; 0.347700 8.477099e-02 6.336807e-01 1.240057e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 271 O_Lyso_31 CD2_Lyso_33 1 5.991493e-04 1.058675e-06 ; 0.347700 8.477099e-02 6.336807e-01 1.240057e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 272 - O_Lyso_31 O_Lyso_33 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 274 - O_Lyso_31 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 281 + O_Lyso_31 C_Lyso_33 1 0.000000e+00 4.907012e-07 ; 0.298013 -4.907012e-07 0.000000e+00 2.490455e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 258 273 + O_Lyso_31 O_Lyso_33 1 0.000000e+00 6.100160e-06 ; 0.367659 -6.100160e-06 0.000000e+00 8.085522e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 258 274 + O_Lyso_31 N_Lyso_34 1 0.000000e+00 4.715320e-07 ; 0.297025 -4.715320e-07 0.000000e+00 8.420705e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 258 275 + O_Lyso_31 CA_Lyso_34 1 0.000000e+00 2.419994e-06 ; 0.340396 -2.419994e-06 0.000000e+00 1.278568e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 276 + O_Lyso_31 CB_Lyso_34 1 0.000000e+00 3.991615e-06 ; 0.354892 -3.991615e-06 0.000000e+00 1.462592e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 258 277 + O_Lyso_31 OG1_Lyso_34 1 0.000000e+00 1.013288e-06 ; 0.316576 -1.013288e-06 0.000000e+00 7.212007e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 258 278 + O_Lyso_31 CG2_Lyso_34 1 0.000000e+00 3.556968e-06 ; 0.351498 -3.556968e-06 0.000000e+00 1.300692e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 258 279 + O_Lyso_31 O_Lyso_34 1 0.000000e+00 3.506816e-06 ; 0.351083 -3.506816e-06 0.000000e+00 4.351567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 258 281 O_Lyso_31 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 290 O_Lyso_31 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 296 O_Lyso_31 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 258 303 @@ -23897,13 +26031,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_32 CD1_Lyso_32 1 0.000000e+00 1.920905e-05 ; 0.404538 -1.920905e-05 6.987881e-01 8.784865e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 263 N_Lyso_32 CD2_Lyso_32 1 0.000000e+00 1.920905e-05 ; 0.404538 -1.920905e-05 6.987881e-01 8.784865e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 264 N_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.178399e-05 ; 0.388396 -1.178399e-05 1.000000e+00 9.999114e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 268 - N_Lyso_32 CB_Lyso_33 1 0.000000e+00 3.199327e-06 ; 0.348408 -3.199327e-06 9.314125e-04 1.726470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 259 269 + N_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.954174e-06 ; 0.346101 -2.954174e-06 9.314125e-04 1.726470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 259 269 N_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.521655e-05 ; 0.396759 -1.521655e-05 4.175335e-01 1.837176e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 270 - N_Lyso_32 CD1_Lyso_33 1 0.000000e+00 3.005520e-06 ; 0.346598 -3.005520e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 271 - N_Lyso_32 CD2_Lyso_33 1 0.000000e+00 3.005520e-06 ; 0.346598 -3.005520e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 272 - N_Lyso_32 CG_Lyso_70 1 0.000000e+00 2.971408e-06 ; 0.346269 -2.971408e-06 2.522500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 259 550 - N_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.086928e-07 ; 0.293506 -4.086928e-07 1.025610e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 259 551 - N_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.086928e-07 ; 0.293506 -4.086928e-07 1.025610e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 259 552 + N_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.461638e-06 ; 0.326390 -1.461638e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 271 + N_Lyso_32 CD2_Lyso_33 1 0.000000e+00 1.461638e-06 ; 0.326390 -1.461638e-06 3.625250e-05 1.442105e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 272 + N_Lyso_32 C_Lyso_33 1 0.000000e+00 8.655658e-07 ; 0.312446 -8.655658e-07 0.000000e+00 4.212575e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 259 273 + N_Lyso_32 O_Lyso_33 1 0.000000e+00 2.205823e-07 ; 0.278803 -2.205823e-07 0.000000e+00 1.663714e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 259 274 + N_Lyso_32 N_Lyso_34 1 0.000000e+00 9.916638e-07 ; 0.316007 -9.916638e-07 0.000000e+00 3.438650e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 259 275 + N_Lyso_32 CA_Lyso_34 1 0.000000e+00 8.066039e-06 ; 0.376318 -8.066039e-06 0.000000e+00 2.202012e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 276 + N_Lyso_32 CB_Lyso_34 1 0.000000e+00 8.670227e-06 ; 0.378590 -8.670227e-06 0.000000e+00 3.710647e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 259 277 + N_Lyso_32 CG2_Lyso_34 1 0.000000e+00 3.052825e-06 ; 0.347050 -3.052825e-06 0.000000e+00 3.017527e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 259 279 CA_Lyso_32 CB_Lyso_33 1 0.000000e+00 4.145198e-05 ; 0.431316 -4.145198e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 269 CA_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.990178e-05 ; 0.438036 -4.990178e-05 9.999262e-01 9.960774e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 270 CA_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.654058e-05 ; 0.435498 -4.654058e-05 8.580172e-01 4.927776e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 260 271 @@ -23912,37 +26049,54 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_32 O_Lyso_33 1 0.000000e+00 3.595063e-05 ; 0.426228 -3.595063e-05 1.610152e-01 7.230264e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 260 274 CA_Lyso_32 N_Lyso_34 1 0.000000e+00 5.881606e-06 ; 0.366543 -5.881606e-06 9.993860e-01 5.039440e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 260 275 CA_Lyso_32 CA_Lyso_34 1 0.000000e+00 4.292783e-05 ; 0.432575 -4.292783e-05 9.989492e-01 4.793681e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 276 + CA_Lyso_32 CB_Lyso_34 1 0.000000e+00 5.525387e-05 ; 0.441771 -5.525387e-05 0.000000e+00 1.887519e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 277 + CA_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.846820e-06 ; 0.353801 -3.846820e-06 0.000000e+00 4.675026e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 260 278 + CA_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.926111e-05 ; 0.404629 -1.926111e-05 0.000000e+00 1.073189e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 260 279 CA_Lyso_32 C_Lyso_34 1 0.000000e+00 2.083273e-05 ; 0.407282 -2.083273e-05 2.422386e-02 1.927048e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 260 280 CA_Lyso_32 O_Lyso_34 1 0.000000e+00 2.218219e-06 ; 0.337935 -2.218219e-06 2.105710e-03 3.118185e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 260 281 - CA_Lyso_32 CG_Lyso_35 1 0.000000e+00 4.100499e-05 ; 0.430926 -4.100499e-05 5.913925e-04 3.915445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 285 - CA_Lyso_32 CD_Lyso_35 1 0.000000e+00 4.107699e-05 ; 0.430989 -4.107699e-05 3.354600e-04 2.254117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 286 - CA_Lyso_32 CE_Lyso_35 1 0.000000e+00 4.276561e-05 ; 0.432439 -4.276561e-05 4.006750e-04 3.810167e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 287 - CA_Lyso_32 OD1_Lyso_70 1 0.000000e+00 4.657004e-06 ; 0.359481 -4.657004e-06 1.159875e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 260 551 - CA_Lyso_32 OD2_Lyso_70 1 0.000000e+00 4.657004e-06 ; 0.359481 -4.657004e-06 1.159875e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 260 552 + CA_Lyso_32 N_Lyso_35 1 0.000000e+00 8.010378e-06 ; 0.376101 -8.010378e-06 0.000000e+00 2.098655e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 260 282 + CA_Lyso_32 CA_Lyso_35 1 0.000000e+00 2.062326e-05 ; 0.406939 -2.062326e-05 0.000000e+00 6.676470e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 260 283 + CA_Lyso_32 CB_Lyso_35 1 0.000000e+00 3.730505e-05 ; 0.427544 -3.730505e-05 0.000000e+00 4.457405e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 284 + CA_Lyso_32 CG_Lyso_35 1 0.000000e+00 3.667467e-05 ; 0.426937 -3.667467e-05 5.913925e-04 3.915445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 285 + CA_Lyso_32 CD_Lyso_35 1 0.000000e+00 3.398968e-05 ; 0.424241 -3.398968e-05 3.354600e-04 2.254117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 286 + CA_Lyso_32 CE_Lyso_35 1 0.000000e+00 3.654213e-05 ; 0.426808 -3.654213e-05 4.006750e-04 3.810167e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 260 287 + CA_Lyso_32 NZ_Lyso_35 1 0.000000e+00 1.465988e-05 ; 0.395528 -1.465988e-05 0.000000e+00 3.237255e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 260 288 CB_Lyso_32 CA_Lyso_33 1 0.000000e+00 4.653956e-05 ; 0.435497 -4.653956e-05 9.999956e-01 9.999982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 268 CB_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.242778e-04 ; 0.496477 -2.242778e-04 2.195503e-02 4.799214e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 269 CB_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.476859e-04 ; 0.525914 -4.476859e-04 2.981761e-02 2.493266e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 270 + CB_Lyso_32 CD1_Lyso_33 1 0.000000e+00 9.587754e-06 ; 0.381777 -9.587754e-06 0.000000e+00 4.974906e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 271 + CB_Lyso_32 CD2_Lyso_33 1 0.000000e+00 9.587754e-06 ; 0.381777 -9.587754e-06 0.000000e+00 4.974906e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 272 CB_Lyso_32 C_Lyso_33 1 0.000000e+00 1.000362e-05 ; 0.383130 -1.000362e-05 8.584132e-01 6.252959e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 261 273 - CB_Lyso_32 O_Lyso_33 1 0.000000e+00 2.193555e-06 ; 0.337621 -2.193555e-06 7.440625e-04 2.606728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 274 + CB_Lyso_32 O_Lyso_33 1 0.000000e+00 1.989944e-06 ; 0.334891 -1.989944e-06 7.440625e-04 2.606728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 274 CB_Lyso_32 N_Lyso_34 1 2.275776e-03 1.574887e-05 ; 0.436536 8.221475e-02 4.898066e-01 1.006835e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 261 275 CB_Lyso_32 CA_Lyso_34 1 6.678857e-03 1.263747e-04 ; 0.516210 8.824382e-02 8.221629e-01 1.504897e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 276 + CB_Lyso_32 CB_Lyso_34 1 0.000000e+00 2.809072e-05 ; 0.417555 -2.809072e-05 0.000000e+00 1.019555e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 277 + CB_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.777485e-06 ; 0.353265 -3.777485e-06 0.000000e+00 4.364578e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 261 278 + CB_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.409421e-05 ; 0.394233 -1.409421e-05 0.000000e+00 7.438885e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 261 279 CB_Lyso_32 C_Lyso_34 1 0.000000e+00 2.540822e-06 ; 0.341781 -2.540822e-06 3.691377e-03 2.214212e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 261 280 - CB_Lyso_32 O_Lyso_34 1 0.000000e+00 3.517794e-06 ; 0.351174 -3.517794e-06 6.270250e-04 3.594564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 281 - CB_Lyso_32 CA_Lyso_35 1 0.000000e+00 2.205713e-05 ; 0.409225 -2.205713e-05 2.362425e-04 9.326697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 283 + CB_Lyso_32 O_Lyso_34 1 0.000000e+00 3.261458e-06 ; 0.348967 -3.261458e-06 6.270250e-04 3.594564e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 261 281 + CB_Lyso_32 N_Lyso_35 1 0.000000e+00 3.913320e-06 ; 0.354306 -3.913320e-06 0.000000e+00 2.197855e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 261 282 + CB_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.326477e-05 ; 0.392246 -1.326477e-05 2.362425e-04 9.326697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 261 283 + CB_Lyso_32 CB_Lyso_35 1 0.000000e+00 8.676547e-06 ; 0.378613 -8.676547e-06 0.000000e+00 5.803760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 284 CB_Lyso_32 CG_Lyso_35 1 0.000000e+00 7.484350e-05 ; 0.453085 -7.484350e-05 9.674440e-03 5.621825e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 285 - CB_Lyso_32 CD_Lyso_35 1 0.000000e+00 1.896879e-05 ; 0.404113 -1.896879e-05 9.951975e-04 4.441695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 286 + CB_Lyso_32 CD_Lyso_35 1 0.000000e+00 1.809550e-05 ; 0.402529 -1.809550e-05 9.951975e-04 4.441695e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 286 CB_Lyso_32 CE_Lyso_35 1 4.655624e-03 6.119662e-05 ; 0.485801 8.854589e-02 3.343927e-02 6.085290e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 287 - CB_Lyso_32 NZ_Lyso_35 1 0.000000e+00 9.732220e-06 ; 0.382253 -9.732220e-06 1.576550e-04 5.298757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 261 288 + CB_Lyso_32 NZ_Lyso_35 1 0.000000e+00 7.591137e-06 ; 0.374420 -7.591137e-06 1.576550e-04 5.298757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 261 288 + CB_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.574617e-05 ; 0.397891 -1.574617e-05 0.000000e+00 1.641267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 261 293 CG_Lyso_32 O_Lyso_32 1 0.000000e+00 2.878200e-06 ; 0.345350 -2.878200e-06 9.999834e-01 9.994632e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 266 CG_Lyso_32 N_Lyso_33 1 0.000000e+00 4.788458e-06 ; 0.360316 -4.788458e-06 9.999794e-01 9.999934e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 267 CG_Lyso_32 CA_Lyso_33 1 0.000000e+00 1.896850e-05 ; 0.404113 -1.896850e-05 9.999247e-01 9.921823e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 268 CG_Lyso_32 CB_Lyso_33 1 0.000000e+00 7.211638e-05 ; 0.451686 -7.211638e-05 6.626435e-01 2.027979e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 269 CG_Lyso_32 CG_Lyso_33 1 0.000000e+00 4.717665e-04 ; 0.528215 -4.717665e-04 1.059274e-01 1.329447e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 270 + CG_Lyso_32 CD1_Lyso_33 1 0.000000e+00 1.574711e-05 ; 0.397893 -1.574711e-05 0.000000e+00 2.068321e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 271 + CG_Lyso_32 CD2_Lyso_33 1 0.000000e+00 1.574711e-05 ; 0.397893 -1.574711e-05 0.000000e+00 2.068321e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 272 CG_Lyso_32 C_Lyso_33 1 1.273033e-03 5.568119e-06 ; 0.404400 7.276303e-02 9.734174e-01 2.400051e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 262 273 CG_Lyso_32 O_Lyso_33 1 0.000000e+00 3.885420e-05 ; 0.428996 -3.885420e-05 2.753019e-01 1.813787e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 274 CG_Lyso_32 N_Lyso_34 1 1.395614e-03 3.527198e-06 ; 0.369072 1.380514e-01 9.786311e-01 6.869541e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 275 CG_Lyso_32 CA_Lyso_34 1 2.102702e-03 1.139204e-05 ; 0.419087 9.702730e-02 9.875172e-01 1.526477e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 276 CG_Lyso_32 CB_Lyso_34 1 1.076303e-02 2.947275e-04 ; 0.549011 9.826260e-02 6.521258e-01 9.843592e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 277 + CG_Lyso_32 OG1_Lyso_34 1 0.000000e+00 8.309380e-06 ; 0.377251 -8.309380e-06 0.000000e+00 3.747967e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 262 278 + CG_Lyso_32 CG2_Lyso_34 1 0.000000e+00 2.756730e-05 ; 0.416901 -2.756730e-05 0.000000e+00 6.662542e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 262 279 CG_Lyso_32 C_Lyso_34 1 3.916945e-03 1.718902e-05 ; 0.404623 2.231433e-01 9.775494e-01 1.334555e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 262 280 CG_Lyso_32 O_Lyso_34 1 2.766938e-03 1.041845e-05 ; 0.394428 1.837112e-01 8.520613e-01 2.484284e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 262 281 CG_Lyso_32 N_Lyso_35 1 8.984118e-03 6.158439e-05 ; 0.435845 3.276576e-01 7.885962e-01 1.083985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 262 282 @@ -23952,18 +26106,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_32 CD_Lyso_35 1 1.241213e-02 1.614304e-04 ; 0.484942 2.385874e-01 7.583972e-01 7.691805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 286 CG_Lyso_32 CE_Lyso_35 1 5.579719e-03 3.687977e-05 ; 0.433208 2.110456e-01 7.442745e-01 1.282421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 287 CG_Lyso_32 NZ_Lyso_35 1 3.739873e-03 3.189323e-05 ; 0.452002 1.096365e-01 8.602575e-02 1.043276e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 262 288 + CG_Lyso_32 CA_Lyso_36 1 0.000000e+00 6.951589e-05 ; 0.450305 -6.951589e-05 0.000000e+00 2.139310e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 262 292 + CG_Lyso_32 CB_Lyso_36 1 0.000000e+00 3.700024e-05 ; 0.427252 -3.700024e-05 0.000000e+00 4.186575e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 262 293 + CG_Lyso_32 OG_Lyso_36 1 0.000000e+00 6.301636e-06 ; 0.368656 -6.301636e-06 0.000000e+00 2.747667e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 262 294 CD1_Lyso_32 C_Lyso_32 1 0.000000e+00 1.609495e-06 ; 0.329021 -1.609495e-06 9.999748e-01 9.983573e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 265 CD1_Lyso_32 O_Lyso_32 1 4.072498e-04 5.302459e-07 ; 0.330448 7.819600e-02 7.318166e-01 1.625251e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 266 CD1_Lyso_32 N_Lyso_33 1 0.000000e+00 2.147338e-06 ; 0.337022 -2.147338e-06 3.168368e-01 5.371449e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 267 CD1_Lyso_32 CA_Lyso_33 1 0.000000e+00 9.160039e-06 ; 0.380328 -9.160039e-06 3.744284e-01 2.845655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 268 CD1_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.522064e-05 ; 0.413821 -2.522064e-05 1.292147e-01 4.113394e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 269 - CD1_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.690172e-05 ; 0.400247 -1.690172e-05 1.286247e-03 3.049849e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 270 + CD1_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.629427e-05 ; 0.399028 -1.629427e-05 1.140220e-03 3.650571e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 270 + CD1_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 271 + CD1_Lyso_32 CD2_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 272 CD1_Lyso_32 C_Lyso_33 1 9.284078e-04 2.462190e-06 ; 0.372046 8.751770e-02 1.507503e-01 2.798177e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 273 CD1_Lyso_32 O_Lyso_33 1 0.000000e+00 7.258602e-06 ; 0.373025 -7.258602e-06 2.258949e-02 4.111397e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 274 CD1_Lyso_32 N_Lyso_34 1 7.576195e-04 8.652241e-07 ; 0.323305 1.658493e-01 2.337143e-01 9.609197e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 275 CD1_Lyso_32 CA_Lyso_34 1 2.260887e-03 7.002382e-06 ; 0.381793 1.824955e-01 9.034694e-01 2.696521e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 276 CD1_Lyso_32 CB_Lyso_34 1 8.212746e-03 1.364505e-04 ; 0.505143 1.235781e-01 3.374628e-01 3.129586e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 277 - CD1_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.514245e-05 ; 0.396597 -1.514245e-05 1.060300e-04 3.413640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 279 + CD1_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.457344e-06 ; 0.350667 -3.457344e-06 0.000000e+00 2.109842e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 263 278 + CD1_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.093644e-05 ; 0.385987 -1.093644e-05 0.000000e+00 2.310087e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 263 279 CD1_Lyso_32 C_Lyso_34 1 1.343875e-03 1.865404e-06 ; 0.333992 2.420388e-01 5.175517e-01 4.911822e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 280 CD1_Lyso_32 O_Lyso_34 1 3.795641e-04 2.705401e-07 ; 0.298876 1.331308e-01 1.543498e-01 1.191065e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 263 281 CD1_Lyso_32 N_Lyso_35 1 2.387110e-03 5.165944e-06 ; 0.359650 2.757624e-01 2.905148e-01 3.099000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 263 282 @@ -23973,19 +26133,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_32 CD_Lyso_35 1 4.639821e-03 2.034782e-05 ; 0.404578 2.644993e-01 8.598731e-01 5.296895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 286 CD1_Lyso_32 CE_Lyso_35 1 1.520057e-03 2.468789e-06 ; 0.342850 2.339784e-01 8.109046e-01 8.987092e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 287 CD1_Lyso_32 NZ_Lyso_35 1 1.221641e-03 1.877423e-06 ; 0.339706 1.987306e-01 3.728687e-01 8.142722e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 263 288 - CD1_Lyso_32 C_Lyso_35 1 0.000000e+00 7.972034e-06 ; 0.375951 -7.972034e-06 1.611250e-05 4.903000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 263 289 + CD1_Lyso_32 CA_Lyso_36 1 0.000000e+00 2.428654e-05 ; 0.412522 -2.428654e-05 0.000000e+00 1.676095e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 263 292 + CD1_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.291524e-05 ; 0.391374 -1.291524e-05 0.000000e+00 3.182830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 263 293 + CD1_Lyso_32 OG_Lyso_36 1 0.000000e+00 2.210683e-06 ; 0.337840 -2.210683e-06 0.000000e+00 2.195927e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 263 294 CD2_Lyso_32 C_Lyso_32 1 0.000000e+00 1.609495e-06 ; 0.329021 -1.609495e-06 9.999748e-01 9.983573e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 265 CD2_Lyso_32 O_Lyso_32 1 4.072498e-04 5.302459e-07 ; 0.330448 7.819600e-02 7.318166e-01 1.625251e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 266 CD2_Lyso_32 N_Lyso_33 1 0.000000e+00 2.147338e-06 ; 0.337022 -2.147338e-06 3.168368e-01 5.371449e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 267 CD2_Lyso_32 CA_Lyso_33 1 0.000000e+00 9.160039e-06 ; 0.380328 -9.160039e-06 3.744284e-01 2.845655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 268 CD2_Lyso_32 CB_Lyso_33 1 0.000000e+00 2.522064e-05 ; 0.413821 -2.522064e-05 1.292147e-01 4.113394e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 269 - CD2_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.690172e-05 ; 0.400247 -1.690172e-05 1.286247e-03 3.049849e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 270 + CD2_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.629427e-05 ; 0.399028 -1.629427e-05 1.140220e-03 3.650571e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 270 + CD2_Lyso_32 CD1_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 271 + CD2_Lyso_32 CD2_Lyso_33 1 0.000000e+00 4.931700e-06 ; 0.361202 -4.931700e-06 0.000000e+00 7.886015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 272 CD2_Lyso_32 C_Lyso_33 1 9.284078e-04 2.462190e-06 ; 0.372046 8.751770e-02 1.507503e-01 2.798177e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 273 CD2_Lyso_32 O_Lyso_33 1 0.000000e+00 7.258602e-06 ; 0.373025 -7.258602e-06 2.258949e-02 4.111397e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 274 CD2_Lyso_32 N_Lyso_34 1 7.576195e-04 8.652241e-07 ; 0.323305 1.658493e-01 2.337143e-01 9.609197e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 275 CD2_Lyso_32 CA_Lyso_34 1 2.260887e-03 7.002382e-06 ; 0.381793 1.824955e-01 9.034694e-01 2.696521e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 276 CD2_Lyso_32 CB_Lyso_34 1 8.212746e-03 1.364505e-04 ; 0.505143 1.235781e-01 3.374628e-01 3.129586e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 277 - CD2_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.514245e-05 ; 0.396597 -1.514245e-05 1.060300e-04 3.413640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 279 + CD2_Lyso_32 OG1_Lyso_34 1 0.000000e+00 3.457344e-06 ; 0.350667 -3.457344e-06 0.000000e+00 2.109842e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 264 278 + CD2_Lyso_32 CG2_Lyso_34 1 0.000000e+00 1.093644e-05 ; 0.385987 -1.093644e-05 0.000000e+00 2.310087e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 264 279 CD2_Lyso_32 C_Lyso_34 1 1.343875e-03 1.865404e-06 ; 0.333992 2.420388e-01 5.175517e-01 4.911822e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 280 CD2_Lyso_32 O_Lyso_34 1 3.795641e-04 2.705401e-07 ; 0.298876 1.331308e-01 1.543498e-01 1.191065e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 264 281 CD2_Lyso_32 N_Lyso_35 1 2.387110e-03 5.165944e-06 ; 0.359650 2.757624e-01 2.905148e-01 3.099000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 264 282 @@ -23995,7 +26160,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_32 CD_Lyso_35 1 4.639821e-03 2.034782e-05 ; 0.404578 2.644993e-01 8.598731e-01 5.296895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 286 CD2_Lyso_32 CE_Lyso_35 1 1.520057e-03 2.468789e-06 ; 0.342850 2.339784e-01 8.109046e-01 8.987092e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 287 CD2_Lyso_32 NZ_Lyso_35 1 1.221641e-03 1.877423e-06 ; 0.339706 1.987306e-01 3.728687e-01 8.142722e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 264 288 - CD2_Lyso_32 C_Lyso_35 1 0.000000e+00 7.972034e-06 ; 0.375951 -7.972034e-06 1.611250e-05 4.903000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 264 289 + CD2_Lyso_32 CA_Lyso_36 1 0.000000e+00 2.428654e-05 ; 0.412522 -2.428654e-05 0.000000e+00 1.676095e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 264 292 + CD2_Lyso_32 CB_Lyso_36 1 0.000000e+00 1.291524e-05 ; 0.391374 -1.291524e-05 0.000000e+00 3.182830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 264 293 + CD2_Lyso_32 OG_Lyso_36 1 0.000000e+00 2.210683e-06 ; 0.337840 -2.210683e-06 0.000000e+00 2.195927e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 264 294 C_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.222721e-05 ; 0.389593 -1.222721e-05 9.999935e-01 9.999967e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 270 C_Lyso_32 CD1_Lyso_33 1 0.000000e+00 8.174053e-06 ; 0.376735 -8.174053e-06 9.821925e-01 6.305599e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 271 C_Lyso_32 CD2_Lyso_33 1 0.000000e+00 8.174053e-06 ; 0.376735 -8.174053e-06 9.821925e-01 6.305599e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 272 @@ -24003,8 +26170,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_32 N_Lyso_34 1 0.000000e+00 2.129729e-06 ; 0.336791 -2.129729e-06 9.999972e-01 9.706893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 265 275 C_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.072936e-05 ; 0.385373 -1.072936e-05 9.998516e-01 8.280486e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 276 C_Lyso_32 CB_Lyso_34 1 0.000000e+00 9.582762e-06 ; 0.381760 -9.582762e-06 4.887012e-03 3.003446e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 277 + C_Lyso_32 OG1_Lyso_34 1 0.000000e+00 7.802627e-07 ; 0.309756 -7.802627e-07 0.000000e+00 5.059249e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 265 278 + C_Lyso_32 CG2_Lyso_34 1 0.000000e+00 4.207454e-06 ; 0.356452 -4.207454e-06 0.000000e+00 1.496386e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 265 279 C_Lyso_32 C_Lyso_34 1 0.000000e+00 1.913272e-05 ; 0.404403 -1.913272e-05 6.429390e-03 3.063379e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 265 280 - C_Lyso_32 O_Lyso_34 1 0.000000e+00 5.973449e-07 ; 0.302937 -5.973449e-07 7.211225e-04 2.918339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 265 281 + C_Lyso_32 O_Lyso_34 1 0.000000e+00 5.098534e-07 ; 0.298965 -5.098534e-07 7.211225e-04 2.918339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 265 281 + C_Lyso_32 N_Lyso_35 1 0.000000e+00 1.706911e-06 ; 0.330637 -1.706911e-06 0.000000e+00 3.412712e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 265 282 + C_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.519226e-05 ; 0.396706 -1.519226e-05 0.000000e+00 4.212977e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 265 283 + C_Lyso_32 CB_Lyso_35 1 0.000000e+00 6.902356e-06 ; 0.371464 -6.902356e-06 0.000000e+00 2.591835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 284 + C_Lyso_32 CG_Lyso_35 1 0.000000e+00 6.894867e-06 ; 0.371430 -6.894867e-06 0.000000e+00 2.571865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 285 + C_Lyso_32 CE_Lyso_35 1 0.000000e+00 6.481274e-06 ; 0.369520 -6.481274e-06 0.000000e+00 1.677695e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 265 287 O_Lyso_32 O_Lyso_32 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 266 O_Lyso_32 CB_Lyso_33 1 0.000000e+00 3.891257e-05 ; 0.429050 -3.891257e-05 1.000000e+00 9.998802e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 269 O_Lyso_32 CG_Lyso_33 1 0.000000e+00 1.901301e-05 ; 0.404192 -1.901301e-05 9.829228e-01 8.679848e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 270 @@ -24014,9 +26188,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_32 O_Lyso_33 1 0.000000e+00 4.012175e-06 ; 0.355044 -4.012175e-06 9.999808e-01 9.066066e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 274 O_Lyso_32 N_Lyso_34 1 0.000000e+00 5.135806e-06 ; 0.362424 -5.135806e-06 7.742304e-01 7.035978e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 266 275 O_Lyso_32 CA_Lyso_34 1 0.000000e+00 1.531463e-05 ; 0.396971 -1.531463e-05 4.622620e-01 5.548847e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 276 - O_Lyso_32 C_Lyso_34 1 0.000000e+00 8.826956e-07 ; 0.312957 -8.826956e-07 3.873500e-05 1.706001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 266 280 - O_Lyso_32 O_Lyso_34 1 0.000000e+00 7.559695e-06 ; 0.374290 -7.559695e-06 1.434080e-03 6.171383e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 281 - O_Lyso_32 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 290 + O_Lyso_32 CB_Lyso_34 1 0.000000e+00 4.540047e-06 ; 0.358720 -4.540047e-06 0.000000e+00 3.050910e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 277 + O_Lyso_32 OG1_Lyso_34 1 0.000000e+00 9.979446e-07 ; 0.316174 -9.979446e-07 0.000000e+00 8.905812e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 266 278 + O_Lyso_32 CG2_Lyso_34 1 0.000000e+00 3.021247e-06 ; 0.346749 -3.021247e-06 0.000000e+00 1.988882e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 266 279 + O_Lyso_32 C_Lyso_34 1 0.000000e+00 4.256151e-07 ; 0.294500 -4.256151e-07 3.873500e-05 1.706001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 266 280 + O_Lyso_32 O_Lyso_34 1 0.000000e+00 7.557524e-06 ; 0.374281 -7.557524e-06 1.434080e-03 6.171383e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 281 + O_Lyso_32 N_Lyso_35 1 0.000000e+00 5.465787e-07 ; 0.300703 -5.465787e-07 0.000000e+00 3.574052e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 266 282 + O_Lyso_32 CA_Lyso_35 1 0.000000e+00 1.962471e-06 ; 0.334503 -1.962471e-06 0.000000e+00 5.702268e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 266 283 + O_Lyso_32 CB_Lyso_35 1 0.000000e+00 2.354329e-06 ; 0.339617 -2.354329e-06 0.000000e+00 4.325527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 284 + O_Lyso_32 CG_Lyso_35 1 0.000000e+00 2.389169e-06 ; 0.340033 -2.389169e-06 0.000000e+00 4.843425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 285 + O_Lyso_32 CD_Lyso_35 1 0.000000e+00 2.230715e-06 ; 0.338094 -2.230715e-06 0.000000e+00 2.895920e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 286 + O_Lyso_32 CE_Lyso_35 1 0.000000e+00 2.212040e-06 ; 0.337857 -2.212040e-06 0.000000e+00 2.725595e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 266 287 + O_Lyso_32 NZ_Lyso_35 1 0.000000e+00 8.998163e-07 ; 0.313458 -8.998163e-07 0.000000e+00 2.573122e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 266 288 + O_Lyso_32 O_Lyso_35 1 0.000000e+00 3.529780e-06 ; 0.351274 -3.529780e-06 0.000000e+00 4.575042e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 266 290 O_Lyso_32 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 296 O_Lyso_32 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 303 O_Lyso_32 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 266 309 @@ -24190,15 +26374,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_33 CD2_Lyso_33 1 0.000000e+00 6.020369e-06 ; 0.367256 -6.020369e-06 9.986864e-01 8.793241e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 272 N_Lyso_33 CA_Lyso_34 1 0.000000e+00 4.052695e-06 ; 0.355341 -4.052695e-06 1.000000e+00 9.999271e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 267 276 N_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.578260e-05 ; 0.397968 -1.578260e-05 6.916823e-01 2.848725e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 267 277 - N_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.500118e-06 ; 0.341321 -2.500118e-06 3.837925e-04 7.797544e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 279 + N_Lyso_33 OG1_Lyso_34 1 0.000000e+00 3.409661e-07 ; 0.289107 -3.409661e-07 0.000000e+00 2.503316e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 267 278 + N_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.945491e-06 ; 0.334261 -1.945491e-06 3.837925e-04 7.797544e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 267 279 N_Lyso_33 C_Lyso_34 1 0.000000e+00 2.095995e-06 ; 0.336343 -2.095995e-06 6.187844e-02 3.862180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 267 280 N_Lyso_33 O_Lyso_34 1 0.000000e+00 1.635588e-07 ; 0.271940 -1.635588e-07 3.437910e-03 1.829613e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 267 281 + N_Lyso_33 N_Lyso_35 1 0.000000e+00 9.777993e-07 ; 0.315637 -9.777993e-07 0.000000e+00 3.100140e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 267 282 + N_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.536467e-06 ; 0.327751 -1.536467e-06 0.000000e+00 1.634285e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 267 288 CA_Lyso_33 CB_Lyso_34 1 0.000000e+00 3.162123e-05 ; 0.421695 -3.162123e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 277 CA_Lyso_33 OG1_Lyso_34 1 0.000000e+00 4.235636e-05 ; 0.432092 -4.235636e-05 9.001697e-03 7.526665e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 268 278 CA_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.417450e-05 ; 0.394420 -1.417450e-05 9.999828e-01 7.256316e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 279 CA_Lyso_33 C_Lyso_34 1 0.000000e+00 2.900614e-05 ; 0.418672 -2.900614e-05 9.999826e-01 9.999983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 280 CA_Lyso_33 O_Lyso_34 1 0.000000e+00 1.252699e-05 ; 0.390380 -1.252699e-05 9.333400e-01 7.477842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 281 - CA_Lyso_33 N_Lyso_42 1 0.000000e+00 1.124905e-05 ; 0.386895 -1.124905e-05 6.032500e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 331 + CA_Lyso_33 N_Lyso_35 1 0.000000e+00 8.656660e-06 ; 0.378541 -8.656660e-06 0.000000e+00 5.037532e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 282 + CA_Lyso_33 CA_Lyso_35 1 0.000000e+00 6.577155e-05 ; 0.448232 -6.577155e-05 0.000000e+00 5.043755e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 283 + CA_Lyso_33 CB_Lyso_35 1 0.000000e+00 2.525241e-05 ; 0.413865 -2.525241e-05 0.000000e+00 1.513425e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 284 + CA_Lyso_33 CG_Lyso_35 1 0.000000e+00 2.572734e-05 ; 0.414508 -2.572734e-05 0.000000e+00 1.308981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 285 + CA_Lyso_33 CD_Lyso_35 1 0.000000e+00 1.862283e-05 ; 0.403494 -1.862283e-05 0.000000e+00 3.812245e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 286 + CA_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.973452e-05 ; 0.405448 -1.973452e-05 0.000000e+00 3.829696e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 287 + CA_Lyso_33 NZ_Lyso_35 1 0.000000e+00 8.724046e-06 ; 0.378785 -8.724046e-06 0.000000e+00 2.262077e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 268 288 + CA_Lyso_33 C_Lyso_35 1 0.000000e+00 7.402697e-06 ; 0.373636 -7.402697e-06 0.000000e+00 3.797167e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 289 + CA_Lyso_33 O_Lyso_35 1 0.000000e+00 2.710194e-06 ; 0.343624 -2.710194e-06 0.000000e+00 4.258327e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 290 + CA_Lyso_33 N_Lyso_36 1 0.000000e+00 8.904838e-06 ; 0.379433 -8.904838e-06 0.000000e+00 4.544142e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 291 + CA_Lyso_33 CA_Lyso_36 1 0.000000e+00 3.075944e-05 ; 0.420725 -3.075944e-05 0.000000e+00 1.833859e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 292 + CA_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.690881e-05 ; 0.400261 -1.690881e-05 0.000000e+00 1.420601e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 293 + CA_Lyso_33 OG_Lyso_36 1 0.000000e+00 7.107907e-06 ; 0.372373 -7.107907e-06 0.000000e+00 6.985590e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 268 294 CA_Lyso_33 CA_Lyso_42 1 1.894587e-02 2.647067e-04 ; 0.490767 3.390033e-01 9.810037e-01 2.498750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 332 CA_Lyso_33 CB_Lyso_42 1 1.700025e-02 2.218081e-04 ; 0.485199 3.257418e-01 7.600543e-01 2.495250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 333 CA_Lyso_33 C_Lyso_42 1 1.125985e-02 1.614265e-04 ; 0.492879 1.963499e-01 6.302611e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 334 @@ -24208,34 +26407,40 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_33 CG_Lyso_45 1 8.825273e-03 5.765760e-05 ; 0.432369 3.377067e-01 9.568312e-01 2.500750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 354 CA_Lyso_33 CD_Lyso_45 1 9.873241e-03 1.119949e-04 ; 0.474012 2.176012e-01 9.486725e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 355 CA_Lyso_33 C_Lyso_45 1 1.208737e-02 1.720889e-04 ; 0.492308 2.122514e-01 8.558712e-02 2.032500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 268 358 - CA_Lyso_33 O_Lyso_45 1 0.000000e+00 4.650723e-06 ; 0.359440 -4.650723e-06 6.583850e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 268 359 CA_Lyso_33 N_Lyso_46 1 3.630873e-03 4.206361e-05 ; 0.475681 7.835300e-02 6.507637e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 268 360 CA_Lyso_33 CA_Lyso_46 1 3.464549e-02 1.084999e-03 ; 0.561432 2.765695e-01 2.950616e-01 1.918000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 361 CA_Lyso_33 CB_Lyso_46 1 9.774651e-03 2.397096e-04 ; 0.539011 9.964539e-02 9.803095e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 268 362 - CA_Lyso_33 CG_Lyso_46 1 0.000000e+00 1.046582e-04 ; 0.465923 -1.046582e-04 2.909500e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 268 363 - CA_Lyso_33 CD1_Lyso_46 1 0.000000e+00 2.743660e-05 ; 0.416736 -2.743660e-05 5.198825e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 364 - CA_Lyso_33 CD2_Lyso_46 1 0.000000e+00 2.743660e-05 ; 0.416736 -2.743660e-05 5.198825e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 365 - CA_Lyso_33 CB_Lyso_49 1 0.000000e+00 3.067879e-05 ; 0.420633 -3.067879e-05 2.127275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 268 387 CB_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.132672e-05 ; 0.408078 -2.132672e-05 9.999749e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 276 CB_Lyso_33 CB_Lyso_34 1 0.000000e+00 5.362856e-06 ; 0.363733 -5.362856e-06 9.999986e-01 8.763408e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 277 CB_Lyso_33 OG1_Lyso_34 1 0.000000e+00 6.715800e-06 ; 0.370617 -6.715800e-06 7.177717e-03 4.650775e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 269 278 CB_Lyso_33 CG2_Lyso_34 1 1.897418e-03 7.897205e-06 ; 0.401068 1.139706e-01 9.997065e-01 1.115382e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 269 279 CB_Lyso_33 C_Lyso_34 1 0.000000e+00 3.881687e-05 ; 0.428962 -3.881687e-05 2.470331e-01 7.034027e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 280 CB_Lyso_33 O_Lyso_34 1 0.000000e+00 3.242548e-05 ; 0.422578 -3.242548e-05 1.224524e-02 3.140920e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 281 - CB_Lyso_33 C_Lyso_41 1 0.000000e+00 8.287482e-06 ; 0.377168 -8.287482e-06 1.915550e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 329 - CB_Lyso_33 O_Lyso_41 1 0.000000e+00 2.791015e-06 ; 0.344466 -2.791015e-06 1.163175e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 330 + CB_Lyso_33 N_Lyso_35 1 0.000000e+00 3.554760e-06 ; 0.351480 -3.554760e-06 0.000000e+00 1.458585e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 282 + CB_Lyso_33 CA_Lyso_35 1 0.000000e+00 2.919713e-05 ; 0.418901 -2.919713e-05 0.000000e+00 1.911268e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 283 + CB_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.309549e-05 ; 0.391826 -1.309549e-05 0.000000e+00 1.030958e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 284 + CB_Lyso_33 CG_Lyso_35 1 0.000000e+00 1.528131e-05 ; 0.396899 -1.528131e-05 0.000000e+00 9.059112e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 285 + CB_Lyso_33 CD_Lyso_35 1 0.000000e+00 1.205115e-05 ; 0.389122 -1.205115e-05 0.000000e+00 4.856741e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 286 + CB_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.506242e-05 ; 0.396422 -1.506242e-05 0.000000e+00 5.106020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 287 + CB_Lyso_33 NZ_Lyso_35 1 0.000000e+00 9.247262e-06 ; 0.380628 -9.247262e-06 0.000000e+00 2.882846e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 269 288 + CB_Lyso_33 C_Lyso_35 1 0.000000e+00 4.187101e-06 ; 0.356308 -4.187101e-06 0.000000e+00 4.358708e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 289 + CB_Lyso_33 O_Lyso_35 1 0.000000e+00 3.056280e-06 ; 0.347083 -3.056280e-06 0.000000e+00 5.420712e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 290 + CB_Lyso_33 N_Lyso_36 1 0.000000e+00 1.251965e-06 ; 0.322205 -1.251965e-06 0.000000e+00 6.989207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 291 + CB_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.936869e-05 ; 0.404817 -1.936869e-05 0.000000e+00 2.766313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 292 + CB_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.476123e-05 ; 0.395755 -1.476123e-05 0.000000e+00 1.819585e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 293 + CB_Lyso_33 OG_Lyso_36 1 0.000000e+00 3.698167e-06 ; 0.352641 -3.698167e-06 0.000000e+00 1.067453e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 269 294 + CB_Lyso_33 CG_Lyso_37 1 0.000000e+00 1.521292e-05 ; 0.396751 -1.521292e-05 0.000000e+00 3.169495e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 269 300 + CB_Lyso_33 CD_Lyso_37 1 0.000000e+00 4.560881e-06 ; 0.358856 -4.560881e-06 0.000000e+00 6.704172e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 269 301 CB_Lyso_33 N_Lyso_42 1 3.696720e-03 2.778484e-05 ; 0.442587 1.229604e-01 1.535345e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 331 CB_Lyso_33 CA_Lyso_42 1 4.504169e-03 1.492059e-05 ; 0.386096 3.399253e-01 9.985645e-01 4.999000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 332 CB_Lyso_33 CB_Lyso_42 1 3.624793e-03 9.673535e-06 ; 0.372435 3.395637e-01 9.916396e-01 5.755500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 269 333 CB_Lyso_33 C_Lyso_42 1 7.366948e-03 4.042812e-05 ; 0.419984 3.356075e-01 9.189508e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 334 CB_Lyso_33 O_Lyso_42 1 3.305879e-03 8.104768e-06 ; 0.367205 3.371114e-01 9.459326e-01 2.500000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 335 - CB_Lyso_33 CA_Lyso_43 1 0.000000e+00 4.029189e-05 ; 0.430297 -4.029189e-05 2.520075e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 337 CB_Lyso_33 CA_Lyso_45 1 2.025712e-02 3.076225e-04 ; 0.497630 3.334859e-01 8.821898e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 352 CB_Lyso_33 CB_Lyso_45 1 5.208819e-03 1.997750e-05 ; 0.395640 3.395294e-01 9.909859e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 353 CB_Lyso_33 CG_Lyso_45 1 8.461409e-03 5.479557e-05 ; 0.431735 3.266480e-01 7.734240e-01 3.902500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 354 CB_Lyso_33 CD_Lyso_45 1 3.021789e-03 3.053324e-05 ; 0.464963 7.476448e-02 6.073432e-03 5.197500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 355 CB_Lyso_33 C_Lyso_45 1 9.359341e-03 8.563494e-05 ; 0.457335 2.557288e-01 1.975821e-01 1.579750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 269 358 - CB_Lyso_33 O_Lyso_45 1 0.000000e+00 2.394513e-06 ; 0.340096 -2.394513e-06 4.212825e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 269 359 CB_Lyso_33 N_Lyso_46 1 7.256845e-03 5.066892e-05 ; 0.437185 2.598328e-01 2.138185e-01 1.094500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 269 360 CB_Lyso_33 CA_Lyso_46 1 2.254991e-02 3.820737e-04 ; 0.506797 3.327227e-01 8.693277e-01 2.500750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 269 361 CB_Lyso_33 CB_Lyso_46 1 1.689135e-02 2.265297e-04 ; 0.487428 3.148790e-01 6.166862e-01 2.492000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 269 362 @@ -24246,20 +26451,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_33 N_Lyso_34 1 0.000000e+00 6.623667e-05 ; 0.448496 -6.623667e-05 1.000000e+00 9.999835e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 275 CG_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.944702e-04 ; 0.507871 -2.944702e-04 9.998743e-01 9.915010e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 276 CG_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.264726e-04 ; 0.473333 -1.264726e-04 7.017597e-01 3.441383e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 277 - CG_Lyso_33 OG1_Lyso_34 1 0.000000e+00 6.135327e-06 ; 0.367835 -6.135327e-06 1.246375e-04 4.455330e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 278 + CG_Lyso_33 OG1_Lyso_34 1 0.000000e+00 3.989539e-06 ; 0.354876 -3.989539e-06 1.246375e-04 4.455330e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 278 CG_Lyso_33 CG2_Lyso_34 1 4.384859e-03 5.828870e-05 ; 0.486711 8.246447e-02 3.248128e-01 6.644768e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 270 279 - CG_Lyso_33 C_Lyso_34 1 0.000000e+00 1.753918e-05 ; 0.401483 -1.753918e-05 2.203450e-04 2.542868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 280 - CG_Lyso_33 N_Lyso_42 1 0.000000e+00 8.711576e-06 ; 0.378740 -8.711576e-06 5.398825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 331 + CG_Lyso_33 C_Lyso_34 1 0.000000e+00 1.379305e-05 ; 0.393524 -1.379305e-05 2.203450e-04 2.542868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 280 + CG_Lyso_33 O_Lyso_34 1 0.000000e+00 6.676906e-06 ; 0.370437 -6.676906e-06 0.000000e+00 2.083748e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 281 + CG_Lyso_33 N_Lyso_35 1 0.000000e+00 7.262943e-06 ; 0.373043 -7.262943e-06 0.000000e+00 7.494942e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 282 + CG_Lyso_33 CA_Lyso_35 1 0.000000e+00 6.126051e-05 ; 0.445586 -6.126051e-05 0.000000e+00 1.746466e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 283 + CG_Lyso_33 CB_Lyso_35 1 0.000000e+00 3.249207e-05 ; 0.422651 -3.249207e-05 0.000000e+00 9.372734e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 284 + CG_Lyso_33 CG_Lyso_35 1 0.000000e+00 2.865156e-05 ; 0.418243 -2.865156e-05 0.000000e+00 8.043251e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 285 + CG_Lyso_33 CD_Lyso_35 1 0.000000e+00 2.465496e-05 ; 0.413040 -2.465496e-05 0.000000e+00 5.427003e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 286 + CG_Lyso_33 CE_Lyso_35 1 0.000000e+00 2.693942e-05 ; 0.416101 -2.693942e-05 0.000000e+00 5.384682e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 287 + CG_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.107214e-05 ; 0.386384 -1.107214e-05 0.000000e+00 2.946331e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 270 288 + CG_Lyso_33 C_Lyso_35 1 0.000000e+00 8.305709e-06 ; 0.377237 -8.305709e-06 0.000000e+00 2.575855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 289 + CG_Lyso_33 O_Lyso_35 1 0.000000e+00 6.487185e-06 ; 0.369548 -6.487185e-06 0.000000e+00 3.821734e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 290 + CG_Lyso_33 N_Lyso_36 1 0.000000e+00 8.728525e-06 ; 0.378802 -8.728525e-06 0.000000e+00 3.902270e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 291 + CG_Lyso_33 CA_Lyso_36 1 0.000000e+00 3.915245e-05 ; 0.429269 -3.915245e-05 0.000000e+00 2.372795e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 292 + CG_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.114582e-05 ; 0.407789 -2.114582e-05 0.000000e+00 1.687157e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 293 + CG_Lyso_33 OG_Lyso_36 1 0.000000e+00 6.593981e-06 ; 0.370052 -6.593981e-06 0.000000e+00 9.519405e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 270 294 + CG_Lyso_33 CA_Lyso_37 1 0.000000e+00 7.261217e-05 ; 0.451943 -7.261217e-05 0.000000e+00 2.913902e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 298 + CG_Lyso_33 CB_Lyso_37 1 0.000000e+00 2.920028e-05 ; 0.418905 -2.920028e-05 0.000000e+00 1.918075e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 299 + CG_Lyso_33 CG_Lyso_37 1 0.000000e+00 1.101024e-05 ; 0.386204 -1.101024e-05 0.000000e+00 7.631567e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 300 + CG_Lyso_33 CD_Lyso_37 1 0.000000e+00 1.300900e-05 ; 0.391610 -1.300900e-05 0.000000e+00 1.153063e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 270 301 CG_Lyso_33 CA_Lyso_42 1 1.191327e-02 1.043936e-04 ; 0.454054 3.398817e-01 9.977270e-01 9.996000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 332 CG_Lyso_33 CB_Lyso_42 1 9.560217e-03 6.749444e-05 ; 0.437993 3.385381e-01 9.722604e-01 1.189850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 270 333 CG_Lyso_33 C_Lyso_42 1 1.104607e-02 9.096723e-05 ; 0.449379 3.353284e-01 9.140288e-01 2.975750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 334 CG_Lyso_33 O_Lyso_42 1 3.743437e-03 1.033189e-05 ; 0.374528 3.390795e-01 9.824428e-01 2.502000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 335 CG_Lyso_33 CA_Lyso_43 1 2.252010e-02 7.175072e-04 ; 0.563044 1.767072e-01 4.318838e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 337 - CG_Lyso_33 N_Lyso_45 1 0.000000e+00 9.043471e-06 ; 0.379922 -9.043471e-06 4.053275e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 351 CG_Lyso_33 CA_Lyso_45 1 2.750953e-02 5.693009e-04 ; 0.523974 3.323260e-01 8.627181e-01 2.500750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 270 352 CG_Lyso_33 CB_Lyso_45 1 1.015821e-02 7.624576e-05 ; 0.442486 3.383441e-01 9.686381e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 353 CG_Lyso_33 CG_Lyso_45 1 1.156230e-02 1.192285e-04 ; 0.466540 2.803161e-01 3.171196e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 270 354 - CG_Lyso_33 CD_Lyso_45 1 0.000000e+00 1.455393e-05 ; 0.395289 -1.455393e-05 6.786300e-04 2.762750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 355 CG_Lyso_33 C_Lyso_45 1 1.280781e-02 1.306620e-04 ; 0.465707 3.138633e-01 6.047504e-01 2.497250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 270 358 CG_Lyso_33 O_Lyso_45 1 4.065088e-03 2.932158e-05 ; 0.439561 1.408940e-01 2.168089e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 270 359 CG_Lyso_33 N_Lyso_46 1 8.449378e-03 5.346560e-05 ; 0.430072 3.338221e-01 8.879144e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 270 360 @@ -24276,14 +26496,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_33 N_Lyso_34 1 0.000000e+00 4.286839e-05 ; 0.432525 -4.286839e-05 7.952562e-03 5.227066e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 275 CD1_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.014988e-05 ; 0.406153 -2.014988e-05 2.761540e-03 2.728373e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 276 CD1_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.339011e-04 ; 0.475589 -1.339011e-04 6.262330e-03 5.703311e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 277 + CD1_Lyso_33 OG1_Lyso_34 1 0.000000e+00 1.355582e-06 ; 0.324347 -1.355582e-06 0.000000e+00 1.081977e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 271 278 CD1_Lyso_33 CG2_Lyso_34 1 0.000000e+00 4.894726e-06 ; 0.360975 -4.894726e-06 3.245902e-03 2.254222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 279 + CD1_Lyso_33 C_Lyso_34 1 0.000000e+00 3.462094e-06 ; 0.350707 -3.462094e-06 0.000000e+00 6.062770e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 280 + CD1_Lyso_33 O_Lyso_34 1 0.000000e+00 2.317167e-06 ; 0.339167 -2.317167e-06 0.000000e+00 7.083373e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 281 + CD1_Lyso_33 N_Lyso_35 1 0.000000e+00 1.355133e-06 ; 0.324338 -1.355133e-06 0.000000e+00 1.280753e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 282 + CD1_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.621965e-05 ; 0.398875 -1.621965e-05 0.000000e+00 3.072314e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 283 + CD1_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.021111e-05 ; 0.383786 -1.021111e-05 0.000000e+00 2.688798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 284 + CD1_Lyso_33 CG_Lyso_35 1 0.000000e+00 9.606980e-06 ; 0.381841 -9.606980e-06 0.000000e+00 2.307332e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 285 + CD1_Lyso_33 CD_Lyso_35 1 0.000000e+00 9.144358e-06 ; 0.380274 -9.144358e-06 0.000000e+00 2.132905e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 286 + CD1_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.406510e-05 ; 0.394165 -1.406510e-05 0.000000e+00 2.615257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 287 + CD1_Lyso_33 NZ_Lyso_35 1 0.000000e+00 6.560855e-06 ; 0.369896 -6.560855e-06 0.000000e+00 2.196805e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 271 288 + CD1_Lyso_33 C_Lyso_35 1 0.000000e+00 1.971801e-06 ; 0.334635 -1.971801e-06 0.000000e+00 9.458390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 289 + CD1_Lyso_33 O_Lyso_35 1 0.000000e+00 2.530363e-06 ; 0.341663 -2.530363e-06 0.000000e+00 1.544284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 290 + CD1_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.366013e-05 ; 0.393207 -1.366013e-05 0.000000e+00 1.215735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 292 + CD1_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.330962e-05 ; 0.392356 -1.330962e-05 0.000000e+00 1.019686e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 293 + CD1_Lyso_33 OG_Lyso_36 1 0.000000e+00 2.475233e-06 ; 0.341037 -2.475233e-06 0.000000e+00 5.052885e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 271 294 + CD1_Lyso_33 CA_Lyso_37 1 0.000000e+00 2.568122e-05 ; 0.414446 -2.568122e-05 0.000000e+00 2.461722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 298 + CD1_Lyso_33 CB_Lyso_37 1 0.000000e+00 1.051767e-05 ; 0.384733 -1.051767e-05 0.000000e+00 1.850150e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 299 + CD1_Lyso_33 CG_Lyso_37 1 0.000000e+00 9.696655e-06 ; 0.382136 -9.696655e-06 0.000000e+00 5.928740e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 300 + CD1_Lyso_33 CD_Lyso_37 1 0.000000e+00 7.870321e-06 ; 0.375549 -7.870321e-06 0.000000e+00 7.892267e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 271 301 CD1_Lyso_33 CA_Lyso_42 1 6.528318e-03 3.139404e-05 ; 0.410842 3.393872e-01 9.882773e-01 1.000400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 332 CD1_Lyso_33 CB_Lyso_42 1 3.712321e-03 1.019741e-05 ; 0.374232 3.378636e-01 9.597235e-01 1.194925e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 333 CD1_Lyso_33 C_Lyso_42 1 4.692034e-03 1.629822e-05 ; 0.389161 3.376930e-01 9.565780e-01 2.931750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 334 CD1_Lyso_33 O_Lyso_42 1 1.754139e-03 2.267710e-06 ; 0.330056 3.392193e-01 9.850903e-01 3.000000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 271 335 CD1_Lyso_33 N_Lyso_43 1 4.651595e-03 3.065051e-05 ; 0.432985 1.764843e-01 4.300349e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 336 CD1_Lyso_33 CA_Lyso_43 1 7.650446e-03 1.344676e-04 ; 0.509904 1.088167e-01 1.169521e-02 1.384500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 337 - CD1_Lyso_33 N_Lyso_45 1 0.000000e+00 4.005577e-06 ; 0.354995 -4.005577e-06 7.090250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 271 351 CD1_Lyso_33 CA_Lyso_45 1 1.113526e-02 9.371057e-05 ; 0.451005 3.307899e-01 8.375901e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 352 CD1_Lyso_33 CB_Lyso_45 1 4.696213e-03 1.649372e-05 ; 0.389878 3.342850e-01 8.958598e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 353 CD1_Lyso_33 CG_Lyso_45 1 3.074431e-03 8.765696e-06 ; 0.376562 2.695771e-01 2.579157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 354 @@ -24295,26 +26533,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_33 CB_Lyso_46 1 2.956149e-03 6.426362e-06 ; 0.359920 3.399598e-01 9.992258e-01 2.497000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 271 362 CD1_Lyso_33 CG_Lyso_46 1 6.133343e-03 2.766060e-05 ; 0.406469 3.399952e-01 9.999080e-01 7.701250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 363 CD1_Lyso_33 CD1_Lyso_46 1 2.238183e-03 3.683740e-06 ; 0.343610 3.399711e-01 9.994438e-01 7.503000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 364 - CD1_Lyso_33 CD2_Lyso_46 1 3.831524e-03 1.080865e-05 ; 0.375895 3.395560e-01 9.914930e-01 9.571250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 365 + CD1_Lyso_33 CD2_Lyso_46 1 2.238183e-03 3.683740e-06 ; 0.343610 3.399711e-01 9.994438e-01 7.503000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 365 CD1_Lyso_33 C_Lyso_46 1 2.803714e-03 2.348625e-05 ; 0.450658 8.367464e-02 7.209350e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 271 366 CD1_Lyso_33 CA_Lyso_49 1 4.659197e-03 7.618466e-05 ; 0.503801 7.123520e-02 5.674663e-03 5.469750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 386 CD1_Lyso_33 CB_Lyso_49 1 1.840950e-03 6.224646e-06 ; 0.387417 1.361160e-01 1.977639e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 387 CD1_Lyso_33 CG_Lyso_66 1 1.191638e-02 2.135023e-04 ; 0.511536 1.662746e-01 3.533309e-02 2.379500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 271 514 CD1_Lyso_33 CD1_Lyso_66 1 7.283557e-03 5.018511e-05 ; 0.436220 2.642726e-01 2.328887e-01 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 515 - CD1_Lyso_33 CD2_Lyso_66 1 6.103644e-03 4.697842e-05 ; 0.444343 1.982531e-01 6.537699e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 516 + CD1_Lyso_33 CD2_Lyso_66 1 7.283557e-03 5.018511e-05 ; 0.436220 2.642726e-01 2.328887e-01 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 271 516 CD2_Lyso_33 C_Lyso_33 1 0.000000e+00 1.451248e-05 ; 0.395195 -1.451248e-05 9.999882e-01 9.984807e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 273 CD2_Lyso_33 O_Lyso_33 1 0.000000e+00 4.350727e-06 ; 0.357449 -4.350727e-06 2.594855e-02 1.635232e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 274 CD2_Lyso_33 N_Lyso_34 1 0.000000e+00 4.286839e-05 ; 0.432525 -4.286839e-05 7.952562e-03 5.227066e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 275 CD2_Lyso_33 CA_Lyso_34 1 0.000000e+00 2.014988e-05 ; 0.406153 -2.014988e-05 2.761540e-03 2.728373e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 276 CD2_Lyso_33 CB_Lyso_34 1 0.000000e+00 1.339011e-04 ; 0.475589 -1.339011e-04 6.262330e-03 5.703311e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 277 + CD2_Lyso_33 OG1_Lyso_34 1 0.000000e+00 1.355582e-06 ; 0.324347 -1.355582e-06 0.000000e+00 1.081977e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 272 278 CD2_Lyso_33 CG2_Lyso_34 1 0.000000e+00 4.894726e-06 ; 0.360975 -4.894726e-06 3.245902e-03 2.254222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 272 279 + CD2_Lyso_33 C_Lyso_34 1 0.000000e+00 3.462094e-06 ; 0.350707 -3.462094e-06 0.000000e+00 6.062770e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 280 + CD2_Lyso_33 O_Lyso_34 1 0.000000e+00 2.317167e-06 ; 0.339167 -2.317167e-06 0.000000e+00 7.083373e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 281 + CD2_Lyso_33 N_Lyso_35 1 0.000000e+00 1.355133e-06 ; 0.324338 -1.355133e-06 0.000000e+00 1.280753e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 282 + CD2_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.621965e-05 ; 0.398875 -1.621965e-05 0.000000e+00 3.072314e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 283 + CD2_Lyso_33 CB_Lyso_35 1 0.000000e+00 1.021111e-05 ; 0.383786 -1.021111e-05 0.000000e+00 2.688798e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 284 + CD2_Lyso_33 CG_Lyso_35 1 0.000000e+00 9.606980e-06 ; 0.381841 -9.606980e-06 0.000000e+00 2.307332e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 285 + CD2_Lyso_33 CD_Lyso_35 1 0.000000e+00 9.144358e-06 ; 0.380274 -9.144358e-06 0.000000e+00 2.132905e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 286 + CD2_Lyso_33 CE_Lyso_35 1 0.000000e+00 1.406510e-05 ; 0.394165 -1.406510e-05 0.000000e+00 2.615257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 287 + CD2_Lyso_33 NZ_Lyso_35 1 0.000000e+00 6.560855e-06 ; 0.369896 -6.560855e-06 0.000000e+00 2.196805e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 272 288 + CD2_Lyso_33 C_Lyso_35 1 0.000000e+00 1.971801e-06 ; 0.334635 -1.971801e-06 0.000000e+00 9.458390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 289 + CD2_Lyso_33 O_Lyso_35 1 0.000000e+00 2.530363e-06 ; 0.341663 -2.530363e-06 0.000000e+00 1.544284e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 290 + CD2_Lyso_33 CA_Lyso_36 1 0.000000e+00 1.366013e-05 ; 0.393207 -1.366013e-05 0.000000e+00 1.215735e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 292 + CD2_Lyso_33 CB_Lyso_36 1 0.000000e+00 1.330962e-05 ; 0.392356 -1.330962e-05 0.000000e+00 1.019686e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 293 + CD2_Lyso_33 OG_Lyso_36 1 0.000000e+00 2.475233e-06 ; 0.341037 -2.475233e-06 0.000000e+00 5.052885e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 272 294 + CD2_Lyso_33 CA_Lyso_37 1 0.000000e+00 2.568122e-05 ; 0.414446 -2.568122e-05 0.000000e+00 2.461722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 298 + CD2_Lyso_33 CB_Lyso_37 1 0.000000e+00 1.051767e-05 ; 0.384733 -1.051767e-05 0.000000e+00 1.850150e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 299 + CD2_Lyso_33 CG_Lyso_37 1 0.000000e+00 9.696655e-06 ; 0.382136 -9.696655e-06 0.000000e+00 5.928740e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 300 + CD2_Lyso_33 CD_Lyso_37 1 0.000000e+00 7.870321e-06 ; 0.375549 -7.870321e-06 0.000000e+00 7.892267e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 272 301 CD2_Lyso_33 CA_Lyso_42 1 6.528318e-03 3.139404e-05 ; 0.410842 3.393872e-01 9.882773e-01 1.000400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 332 CD2_Lyso_33 CB_Lyso_42 1 3.712321e-03 1.019741e-05 ; 0.374232 3.378636e-01 9.597235e-01 1.194925e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 272 333 CD2_Lyso_33 C_Lyso_42 1 4.692034e-03 1.629822e-05 ; 0.389161 3.376930e-01 9.565780e-01 2.931750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 272 334 CD2_Lyso_33 O_Lyso_42 1 1.754139e-03 2.267710e-06 ; 0.330056 3.392193e-01 9.850903e-01 3.000000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 272 335 CD2_Lyso_33 N_Lyso_43 1 4.651595e-03 3.065051e-05 ; 0.432985 1.764843e-01 4.300349e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 336 CD2_Lyso_33 CA_Lyso_43 1 7.650446e-03 1.344676e-04 ; 0.509904 1.088167e-01 1.169521e-02 1.384500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 337 - CD2_Lyso_33 N_Lyso_45 1 0.000000e+00 4.005577e-06 ; 0.354995 -4.005577e-06 7.090250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 272 351 CD2_Lyso_33 CA_Lyso_45 1 1.113526e-02 9.371057e-05 ; 0.451005 3.307899e-01 8.375901e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 272 352 CD2_Lyso_33 CB_Lyso_45 1 4.696213e-03 1.649372e-05 ; 0.389878 3.342850e-01 8.958598e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 353 CD2_Lyso_33 CG_Lyso_45 1 3.074431e-03 8.765696e-06 ; 0.376562 2.695771e-01 2.579157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 272 354 @@ -24337,12 +26593,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_33 CG2_Lyso_34 1 0.000000e+00 1.840045e-06 ; 0.332712 -1.840045e-06 1.000000e+00 9.881116e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 273 279 C_Lyso_33 O_Lyso_34 1 0.000000e+00 1.125545e-05 ; 0.386913 -1.125545e-05 9.997301e-01 9.394544e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 273 281 C_Lyso_33 N_Lyso_35 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.242932e-01 9.917891e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 282 - C_Lyso_33 CA_Lyso_35 1 0.000000e+00 2.918268e-05 ; 0.418884 -2.918268e-05 1.632500e-06 9.240074e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 283 - C_Lyso_33 C_Lyso_41 1 0.000000e+00 5.028733e-06 ; 0.361789 -5.028733e-06 3.172500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 329 - C_Lyso_33 N_Lyso_42 1 0.000000e+00 1.914496e-06 ; 0.333814 -1.914496e-06 2.472100e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 331 + C_Lyso_33 CA_Lyso_35 1 0.000000e+00 1.565122e-05 ; 0.397691 -1.565122e-05 1.632500e-06 9.240074e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 283 + C_Lyso_33 CB_Lyso_35 1 0.000000e+00 5.744807e-06 ; 0.365825 -5.744807e-06 0.000000e+00 2.787605e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 284 + C_Lyso_33 CG_Lyso_35 1 0.000000e+00 5.859346e-06 ; 0.366427 -5.859346e-06 0.000000e+00 2.017759e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 285 + C_Lyso_33 CD_Lyso_35 1 0.000000e+00 3.711963e-06 ; 0.352750 -3.711963e-06 0.000000e+00 3.525316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 286 + C_Lyso_33 CE_Lyso_35 1 0.000000e+00 3.566393e-06 ; 0.351576 -3.566393e-06 0.000000e+00 2.435659e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 287 + C_Lyso_33 NZ_Lyso_35 1 0.000000e+00 1.598076e-06 ; 0.328826 -1.598076e-06 0.000000e+00 1.784244e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 273 288 + C_Lyso_33 C_Lyso_35 1 0.000000e+00 1.672873e-06 ; 0.330082 -1.672873e-06 0.000000e+00 5.903178e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 289 + C_Lyso_33 O_Lyso_35 1 0.000000e+00 5.550968e-07 ; 0.301091 -5.550968e-07 0.000000e+00 4.313174e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 273 290 + C_Lyso_33 N_Lyso_36 1 0.000000e+00 5.622410e-07 ; 0.301412 -5.622410e-07 0.000000e+00 8.732877e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 273 291 + C_Lyso_33 CA_Lyso_36 1 0.000000e+00 5.461425e-06 ; 0.364286 -5.461425e-06 0.000000e+00 1.277327e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 292 + C_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.825572e-06 ; 0.344820 -2.825572e-06 0.000000e+00 1.020669e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 293 + C_Lyso_33 OG_Lyso_36 1 0.000000e+00 1.373644e-06 ; 0.324705 -1.373644e-06 0.000000e+00 5.433660e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 273 294 C_Lyso_33 CA_Lyso_42 1 1.244003e-02 1.200751e-04 ; 0.461429 3.222032e-01 7.100229e-01 2.493750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 332 C_Lyso_33 CB_Lyso_42 1 6.932153e-03 5.370411e-05 ; 0.444826 2.237014e-01 1.066832e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 273 333 - C_Lyso_33 C_Lyso_42 1 0.000000e+00 4.003909e-06 ; 0.354983 -4.003909e-06 4.187750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 273 334 C_Lyso_33 CA_Lyso_45 1 1.410968e-02 2.051894e-04 ; 0.494052 2.425602e-01 1.533551e-01 1.437500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 273 352 C_Lyso_33 CB_Lyso_45 1 4.677169e-03 1.612047e-05 ; 0.388656 3.392567e-01 9.857994e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 353 C_Lyso_33 CG_Lyso_45 1 5.058822e-03 1.892228e-05 ; 0.393992 3.381157e-01 9.643907e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 273 354 @@ -24353,18 +26617,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 CG2_Lyso_34 1 0.000000e+00 2.977980e-06 ; 0.346333 -2.977980e-06 9.961913e-01 3.160548e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 274 279 O_Lyso_33 C_Lyso_34 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.657567e-01 9.987128e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 280 O_Lyso_33 O_Lyso_34 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 7.963284e-01 9.697839e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 281 - O_Lyso_33 O_Lyso_35 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 290 - O_Lyso_33 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 296 + O_Lyso_33 N_Lyso_35 1 0.000000e+00 1.718069e-06 ; 0.330816 -1.718069e-06 0.000000e+00 8.609517e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 282 + O_Lyso_33 CA_Lyso_35 1 0.000000e+00 5.176712e-06 ; 0.362664 -5.176712e-06 0.000000e+00 7.142026e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 283 + O_Lyso_33 CB_Lyso_35 1 0.000000e+00 2.405516e-06 ; 0.340226 -2.405516e-06 0.000000e+00 2.953135e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 284 + O_Lyso_33 CG_Lyso_35 1 0.000000e+00 4.343320e-06 ; 0.357398 -4.343320e-06 0.000000e+00 2.540899e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 285 + O_Lyso_33 CD_Lyso_35 1 0.000000e+00 2.265155e-06 ; 0.338526 -2.265155e-06 0.000000e+00 8.543425e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 286 + O_Lyso_33 CE_Lyso_35 1 0.000000e+00 3.409599e-06 ; 0.350261 -3.409599e-06 0.000000e+00 6.238625e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 287 + O_Lyso_33 NZ_Lyso_35 1 0.000000e+00 2.186742e-06 ; 0.337533 -2.186742e-06 0.000000e+00 3.869562e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 274 288 + O_Lyso_33 C_Lyso_35 1 0.000000e+00 5.382265e-07 ; 0.300317 -5.382265e-07 0.000000e+00 4.381661e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 289 + O_Lyso_33 O_Lyso_35 1 0.000000e+00 8.464081e-06 ; 0.377832 -8.464081e-06 0.000000e+00 1.303002e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 290 + O_Lyso_33 N_Lyso_36 1 0.000000e+00 3.940851e-07 ; 0.292617 -3.940851e-07 0.000000e+00 1.412799e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 291 + O_Lyso_33 CA_Lyso_36 1 0.000000e+00 2.724320e-06 ; 0.343773 -2.724320e-06 0.000000e+00 1.989854e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 292 + O_Lyso_33 CB_Lyso_36 1 0.000000e+00 2.828983e-06 ; 0.344854 -2.828983e-06 0.000000e+00 1.640735e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 274 293 + O_Lyso_33 OG_Lyso_36 1 0.000000e+00 1.288758e-06 ; 0.322984 -1.288758e-06 0.000000e+00 1.044985e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 274 294 + O_Lyso_33 O_Lyso_36 1 0.000000e+00 5.734533e-06 ; 0.365770 -5.734533e-06 0.000000e+00 7.971477e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 296 O_Lyso_33 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 303 O_Lyso_33 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 309 O_Lyso_33 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 317 O_Lyso_33 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 322 O_Lyso_33 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 325 - O_Lyso_33 C_Lyso_41 1 0.000000e+00 9.097327e-07 ; 0.313745 -9.097327e-07 7.484525e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 329 O_Lyso_33 O_Lyso_41 1 2.646004e-03 1.101567e-05 ; 0.401085 1.588950e-01 3.065565e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 330 - O_Lyso_33 N_Lyso_42 1 0.000000e+00 5.575602e-07 ; 0.301202 -5.575602e-07 5.001325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 274 331 O_Lyso_33 CA_Lyso_42 1 3.240631e-03 1.201606e-05 ; 0.393419 2.184927e-01 9.650887e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 274 332 - O_Lyso_33 C_Lyso_42 1 0.000000e+00 9.990243e-07 ; 0.316202 -9.990243e-07 3.692825e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 334 O_Lyso_33 O_Lyso_42 1 3.434515e-03 2.165321e-05 ; 0.429810 1.361911e-01 1.980498e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 274 335 O_Lyso_33 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 344 O_Lyso_33 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 350 @@ -24374,7 +26647,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 CD_Lyso_45 1 1.154764e-03 1.084367e-06 ; 0.312930 3.074330e-01 5.343660e-01 2.499500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 355 O_Lyso_33 OE1_Lyso_45 1 1.721365e-03 2.467881e-06 ; 0.335796 3.001661e-01 4.646320e-01 4.985000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 274 356 O_Lyso_33 OE2_Lyso_45 1 1.721365e-03 2.467881e-06 ; 0.335796 3.001661e-01 4.646320e-01 4.985000e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 274 357 - O_Lyso_33 C_Lyso_45 1 0.000000e+00 1.492475e-06 ; 0.326958 -1.492475e-06 7.445000e-06 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 274 358 O_Lyso_33 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 359 O_Lyso_33 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 274 367 O_Lyso_33 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 372 @@ -24533,31 +26805,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_33 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 1283 O_Lyso_33 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 274 1284 N_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.904299e-05 ; 0.404245 -1.904299e-05 1.000000e+00 9.999056e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 275 283 - N_Lyso_34 CG_Lyso_35 1 0.000000e+00 3.524949e-06 ; 0.351234 -3.524949e-06 2.929575e-04 8.918085e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 285 + N_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.023381e-06 ; 0.346770 -3.023381e-06 0.000000e+00 1.979016e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 284 + N_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.629886e-06 ; 0.342764 -2.629886e-06 2.929575e-04 8.918085e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 285 + N_Lyso_34 CD_Lyso_35 1 0.000000e+00 4.132278e-06 ; 0.355917 -4.132278e-06 0.000000e+00 3.245182e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 286 + N_Lyso_34 C_Lyso_35 1 0.000000e+00 7.824317e-07 ; 0.309828 -7.824317e-07 0.000000e+00 3.083498e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 275 289 + N_Lyso_34 O_Lyso_35 1 0.000000e+00 1.823112e-07 ; 0.274411 -1.823112e-07 0.000000e+00 1.128573e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 275 290 + N_Lyso_34 N_Lyso_36 1 0.000000e+00 9.109634e-07 ; 0.313780 -9.109634e-07 0.000000e+00 1.881132e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 275 291 N_Lyso_34 CA_Lyso_42 1 1.092128e-02 1.036717e-04 ; 0.460148 2.876249e-01 3.650082e-01 6.855000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 275 332 N_Lyso_34 CB_Lyso_42 1 4.718354e-03 2.838450e-05 ; 0.426463 1.960830e-01 6.270314e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 275 333 N_Lyso_34 CB_Lyso_45 1 6.638054e-03 4.820978e-05 ; 0.440064 2.285001e-01 1.170035e-01 4.000000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 353 N_Lyso_34 CG_Lyso_45 1 6.310806e-03 3.985439e-05 ; 0.429931 2.498236e-01 1.763594e-01 1.725000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 275 354 - N_Lyso_34 CD_Lyso_45 1 0.000000e+00 1.650920e-06 ; 0.329719 -1.650920e-06 7.756150e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 275 355 CA_Lyso_34 CB_Lyso_35 1 0.000000e+00 4.591856e-05 ; 0.435010 -4.591856e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 284 CA_Lyso_34 CG_Lyso_35 1 0.000000e+00 3.667619e-05 ; 0.426939 -3.667619e-05 9.897911e-01 8.293693e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 285 CA_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.112054e-04 ; 0.468285 -1.112054e-04 8.928066e-02 2.593409e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 286 CA_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.377677e-04 ; 0.498899 -2.377677e-04 7.850177e-03 6.301185e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 287 - CA_Lyso_34 NZ_Lyso_35 1 0.000000e+00 9.416915e-06 ; 0.381205 -9.416915e-06 5.410375e-04 2.673530e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 276 288 + CA_Lyso_34 NZ_Lyso_35 1 0.000000e+00 7.463735e-06 ; 0.373892 -7.463735e-06 5.410375e-04 2.673530e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 276 288 CA_Lyso_34 C_Lyso_35 1 0.000000e+00 9.549274e-06 ; 0.381649 -9.549274e-06 9.999953e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 289 - CA_Lyso_34 O_Lyso_35 1 0.000000e+00 4.661919e-06 ; 0.359512 -4.661919e-06 1.267305e-03 6.715157e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 290 + CA_Lyso_34 O_Lyso_35 1 0.000000e+00 4.580426e-06 ; 0.358984 -4.580426e-06 1.267305e-03 6.715157e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 290 CA_Lyso_34 N_Lyso_36 1 0.000000e+00 1.678493e-06 ; 0.330174 -1.678493e-06 9.999678e-01 4.641671e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 276 291 CA_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.663729e-05 ; 0.399721 -1.663729e-05 1.000000e+00 4.352919e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 292 CA_Lyso_34 CB_Lyso_36 1 5.859456e-03 7.413526e-05 ; 0.482719 1.157790e-01 9.948913e-01 1.072047e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 293 CA_Lyso_34 OG_Lyso_36 1 0.000000e+00 1.061213e-05 ; 0.385020 -1.061213e-05 7.294266e-02 3.581607e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 276 294 CA_Lyso_34 C_Lyso_36 1 0.000000e+00 1.913971e-05 ; 0.404416 -1.913971e-05 7.895793e-02 2.116589e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 295 CA_Lyso_34 O_Lyso_36 1 2.312024e-03 1.788696e-05 ; 0.444724 7.471157e-02 1.445498e-01 3.432851e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 296 - CA_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.246803e-04 ; 0.472770 -1.246803e-04 1.395000e-05 5.095630e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 298 + CA_Lyso_34 CA_Lyso_37 1 0.000000e+00 7.821224e-05 ; 0.454750 -7.821224e-05 1.395000e-05 5.095630e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 298 + CA_Lyso_34 CD_Lyso_37 1 0.000000e+00 3.087789e-05 ; 0.420860 -3.087789e-05 0.000000e+00 2.839520e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 276 301 CA_Lyso_34 CB_Lyso_41 1 7.906734e-03 1.503159e-04 ; 0.516616 1.039751e-01 1.065483e-02 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 276 328 - CA_Lyso_34 O_Lyso_41 1 0.000000e+00 4.310865e-06 ; 0.357174 -4.310865e-06 1.124537e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 276 330 CA_Lyso_34 CA_Lyso_42 1 2.713761e-02 5.435460e-04 ; 0.521128 3.387248e-01 9.757602e-01 2.959250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 332 CA_Lyso_34 CB_Lyso_42 1 2.110853e-02 3.687550e-04 ; 0.509386 3.020773e-01 4.820374e-01 4.914500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 276 333 - CA_Lyso_34 CA_Lyso_45 1 0.000000e+00 7.303893e-05 ; 0.452164 -7.303893e-05 6.827900e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 276 352 CA_Lyso_34 CB_Lyso_45 1 2.183550e-02 3.648944e-04 ; 0.505631 3.266625e-01 7.736398e-01 2.497000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 353 CA_Lyso_34 CG_Lyso_45 1 1.452599e-02 1.576446e-04 ; 0.470532 3.346203e-01 9.016581e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 276 354 CA_Lyso_34 CD_Lyso_45 1 1.018968e-02 1.178073e-04 ; 0.475520 2.203375e-01 9.999627e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 276 355 @@ -24566,7 +26841,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.101402e-05 ; 0.421014 -3.101402e-05 9.999762e-01 9.999974e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 283 CB_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.395172e-05 ; 0.424201 -3.395172e-05 9.999370e-01 9.249981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 284 CB_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.426937e-04 ; 0.478116 -1.426937e-04 4.235779e-01 2.987634e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 285 - CB_Lyso_34 CD_Lyso_35 1 0.000000e+00 3.046284e-05 ; 0.420385 -3.046284e-05 2.231325e-04 4.671334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 286 + CB_Lyso_34 CD_Lyso_35 1 0.000000e+00 2.139286e-05 ; 0.408184 -2.139286e-05 2.231325e-04 4.671334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 286 + CB_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.811752e-05 ; 0.402570 -1.811752e-05 0.000000e+00 2.286730e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 287 + CB_Lyso_34 NZ_Lyso_35 1 0.000000e+00 7.676105e-06 ; 0.374767 -7.676105e-06 0.000000e+00 1.224194e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 277 288 CB_Lyso_34 C_Lyso_35 1 0.000000e+00 4.552774e-06 ; 0.358803 -4.552774e-06 1.000000e+00 7.742950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 289 CB_Lyso_34 O_Lyso_35 1 0.000000e+00 4.234950e-06 ; 0.356646 -4.234950e-06 1.763827e-03 3.409946e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 290 CB_Lyso_34 N_Lyso_36 1 5.675715e-04 9.182442e-07 ; 0.342628 8.770473e-02 9.999909e-01 1.849482e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 291 @@ -24575,14 +26852,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 OG_Lyso_36 1 8.199073e-04 1.789207e-06 ; 0.360149 9.393096e-02 3.338163e-01 5.476828e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 277 294 CB_Lyso_34 C_Lyso_36 1 6.309259e-03 6.279981e-05 ; 0.463799 1.584668e-01 9.197985e-01 4.359028e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 295 CB_Lyso_34 O_Lyso_36 1 1.984955e-03 7.118462e-06 ; 0.391236 1.383742e-01 8.437072e-01 5.885753e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 296 - CB_Lyso_34 N_Lyso_37 1 0.000000e+00 1.144579e-05 ; 0.387454 -1.144579e-05 1.709525e-04 4.839555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 297 + CB_Lyso_34 N_Lyso_37 1 0.000000e+00 8.977761e-06 ; 0.379691 -8.977761e-06 1.709525e-04 4.839555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 297 CB_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.101312e-05 ; 0.421013 -3.101312e-05 3.199392e-03 1.940902e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 298 - CB_Lyso_34 N_Lyso_38 1 0.000000e+00 1.004282e-05 ; 0.383255 -1.004282e-05 1.709825e-04 3.218675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 304 + CB_Lyso_34 CB_Lyso_37 1 0.000000e+00 3.123854e-05 ; 0.421267 -3.123854e-05 0.000000e+00 3.089395e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 299 + CB_Lyso_34 CG_Lyso_37 1 0.000000e+00 3.228335e-05 ; 0.422424 -3.228335e-05 0.000000e+00 3.944437e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 300 + CB_Lyso_34 CD_Lyso_37 1 0.000000e+00 1.222071e-05 ; 0.389575 -1.222071e-05 0.000000e+00 9.534232e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 277 301 CB_Lyso_34 CA_Lyso_38 1 9.071099e-03 2.744033e-04 ; 0.558198 7.496707e-02 1.196014e-02 2.826432e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 305 CB_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.453147e-05 ; 0.424800 -3.453147e-05 2.966207e-03 5.187252e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 306 - CB_Lyso_34 C_Lyso_38 1 0.000000e+00 1.378583e-05 ; 0.393507 -1.378583e-05 9.973450e-04 1.763000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 308 + CB_Lyso_34 OG_Lyso_38 1 0.000000e+00 6.624797e-06 ; 0.370195 -6.624797e-06 0.000000e+00 3.972387e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 277 307 CB_Lyso_34 O_Lyso_38 1 4.080820e-03 2.876110e-05 ; 0.437868 1.447536e-01 2.335238e-02 9.264500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 309 - CB_Lyso_34 N_Lyso_41 1 0.000000e+00 9.633563e-06 ; 0.381929 -9.633563e-06 2.434800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 277 326 CB_Lyso_34 CA_Lyso_41 1 2.545539e-02 4.841660e-04 ; 0.516657 3.345841e-01 9.010312e-01 7.079750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 327 CB_Lyso_34 CB_Lyso_41 1 1.120515e-02 9.378022e-05 ; 0.450591 3.347065e-01 9.031555e-01 1.033225e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 277 328 CB_Lyso_34 C_Lyso_41 1 1.058820e-02 8.371093e-05 ; 0.446334 3.348130e-01 9.050075e-01 2.638500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 329 @@ -24591,7 +26869,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_34 CA_Lyso_42 1 9.533846e-03 6.683405e-05 ; 0.437477 3.399997e-01 9.999945e-01 1.226325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 332 CB_Lyso_34 CB_Lyso_42 1 1.303298e-02 1.257489e-04 ; 0.461399 3.376939e-01 9.565940e-01 1.021150e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 277 333 CB_Lyso_34 C_Lyso_42 1 6.820990e-03 1.006560e-04 ; 0.495259 1.155567e-01 1.331477e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 277 334 - CB_Lyso_34 O_Lyso_42 1 0.000000e+00 4.826712e-06 ; 0.360555 -4.826712e-06 4.989850e-04 1.815000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 277 335 CB_Lyso_34 CA_Lyso_45 1 3.481505e-02 1.042640e-03 ; 0.557264 2.906296e-01 3.867346e-01 2.361750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 277 352 CB_Lyso_34 CB_Lyso_45 1 1.014049e-02 7.584740e-05 ; 0.442229 3.389354e-01 9.797220e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 353 CB_Lyso_34 CG_Lyso_45 1 4.383126e-03 1.420114e-05 ; 0.384671 3.382088e-01 9.661199e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 277 354 @@ -24603,20 +26880,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_34 CA_Lyso_35 1 0.000000e+00 1.228782e-06 ; 0.321704 -1.228782e-06 9.998023e-01 4.932504e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 283 OG1_Lyso_34 CB_Lyso_35 1 2.667448e-03 1.670267e-05 ; 0.429321 1.064991e-01 4.430210e-01 5.707080e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 284 OG1_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.584148e-06 ; 0.342263 -2.584148e-06 4.595485e-03 4.558318e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 285 + OG1_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.643272e-06 ; 0.329591 -1.643272e-06 0.000000e+00 1.156615e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 286 + OG1_Lyso_34 CE_Lyso_35 1 0.000000e+00 2.406845e-06 ; 0.340242 -2.406845e-06 0.000000e+00 8.145250e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 287 + OG1_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.364318e-06 ; 0.324521 -1.364318e-06 0.000000e+00 5.169730e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 278 288 OG1_Lyso_34 C_Lyso_35 1 8.209149e-04 1.332493e-06 ; 0.342816 1.264362e-01 9.930036e-01 8.716204e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 278 289 + OG1_Lyso_34 O_Lyso_35 1 0.000000e+00 5.589882e-07 ; 0.301266 -5.589882e-07 0.000000e+00 6.559395e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 290 OG1_Lyso_34 N_Lyso_36 1 2.043300e-04 5.645288e-08 ; 0.255207 1.848920e-01 9.963824e-01 2.839804e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 291 OG1_Lyso_34 CA_Lyso_36 1 7.918815e-04 9.647916e-07 ; 0.326810 1.624901e-01 9.998799e-01 4.385534e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 292 OG1_Lyso_34 CB_Lyso_36 1 4.203271e-04 2.405197e-07 ; 0.288134 1.836387e-01 9.976740e-01 2.912897e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 293 OG1_Lyso_34 OG_Lyso_36 1 1.871088e-04 5.810797e-08 ; 0.260230 1.506235e-01 3.339920e-01 1.840686e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 278 294 OG1_Lyso_34 C_Lyso_36 1 2.473453e-03 8.267728e-06 ; 0.386676 1.849955e-01 3.925099e-01 1.116473e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 278 295 OG1_Lyso_34 O_Lyso_36 1 1.630979e-04 6.810633e-08 ; 0.273395 9.764486e-02 1.426553e-01 2.179077e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 296 - OG1_Lyso_34 N_Lyso_37 1 0.000000e+00 1.053464e-06 ; 0.317603 -1.053464e-06 3.045500e-05 1.427792e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 297 - OG1_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.673891e-06 ; 0.352447 -3.673891e-06 9.607025e-04 5.979832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 298 - OG1_Lyso_34 N_Lyso_38 1 0.000000e+00 1.171931e-06 ; 0.320436 -1.171931e-06 9.457500e-06 1.871675e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 304 - OG1_Lyso_34 CB_Lyso_38 1 0.000000e+00 3.482116e-06 ; 0.350876 -3.482116e-06 3.813450e-04 1.969932e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 306 + OG1_Lyso_34 CA_Lyso_37 1 0.000000e+00 3.318526e-06 ; 0.349472 -3.318526e-06 9.607025e-04 5.979832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 298 + OG1_Lyso_34 CG_Lyso_37 1 0.000000e+00 2.475105e-06 ; 0.341035 -2.475105e-06 0.000000e+00 1.549882e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 278 300 + OG1_Lyso_34 CD_Lyso_37 1 0.000000e+00 2.684337e-06 ; 0.343349 -2.684337e-06 0.000000e+00 2.711247e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 278 301 + OG1_Lyso_34 CB_Lyso_38 1 0.000000e+00 2.916561e-06 ; 0.345732 -2.916561e-06 3.813450e-04 1.969932e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 278 306 + OG1_Lyso_34 OG_Lyso_38 1 0.000000e+00 5.269715e-07 ; 0.299789 -5.269715e-07 0.000000e+00 1.999420e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 278 307 OG1_Lyso_34 CA_Lyso_41 1 4.435258e-03 3.671185e-05 ; 0.449760 1.339589e-01 1.897231e-02 1.950000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 327 OG1_Lyso_34 CB_Lyso_41 1 3.821521e-03 1.375559e-05 ; 0.391478 2.654198e-01 2.380866e-01 4.400000e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 278 328 - OG1_Lyso_34 O_Lyso_41 1 0.000000e+00 4.136572e-07 ; 0.293801 -4.136572e-07 5.830825e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 278 330 OG1_Lyso_34 N_Lyso_42 1 4.857486e-04 6.326368e-07 ; 0.330464 9.324140e-02 8.666530e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 278 331 OG1_Lyso_34 CA_Lyso_42 1 1.070866e-03 1.951172e-06 ; 0.349484 1.469315e-01 2.435185e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 278 332 OG1_Lyso_34 CB_Lyso_42 1 3.856056e-04 3.793668e-07 ; 0.315369 9.798675e-02 9.495155e-03 2.501500e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 278 333 @@ -24626,21 +26907,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_34 O_Lyso_34 1 0.000000e+00 2.450058e-06 ; 0.340746 -2.450058e-06 9.990562e-01 9.094016e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 281 CG2_Lyso_34 N_Lyso_35 1 0.000000e+00 1.509304e-05 ; 0.396489 -1.509304e-05 9.999714e-01 9.708917e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 282 CG2_Lyso_34 CA_Lyso_35 1 0.000000e+00 3.530747e-05 ; 0.425588 -3.530747e-05 9.988179e-01 6.582657e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 283 - CG2_Lyso_34 CB_Lyso_35 1 0.000000e+00 1.617442e-05 ; 0.398782 -1.617442e-05 4.367000e-05 1.212130e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 284 + CG2_Lyso_34 CB_Lyso_35 1 0.000000e+00 1.001816e-05 ; 0.383177 -1.001816e-05 4.367000e-05 1.212130e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 284 + CG2_Lyso_34 CG_Lyso_35 1 0.000000e+00 1.532965e-05 ; 0.397004 -1.532965e-05 0.000000e+00 4.842046e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 285 + CG2_Lyso_34 CD_Lyso_35 1 0.000000e+00 7.656829e-06 ; 0.374689 -7.656829e-06 0.000000e+00 1.756269e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 286 + CG2_Lyso_34 CE_Lyso_35 1 0.000000e+00 9.508901e-06 ; 0.381514 -9.508901e-06 0.000000e+00 1.183644e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 287 + CG2_Lyso_34 NZ_Lyso_35 1 0.000000e+00 5.776947e-06 ; 0.365995 -5.776947e-06 0.000000e+00 6.649652e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 279 288 CG2_Lyso_34 C_Lyso_35 1 1.637604e-03 9.385261e-06 ; 0.423032 7.143511e-02 8.912708e-01 2.254387e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 289 + CG2_Lyso_34 O_Lyso_35 1 0.000000e+00 2.907426e-06 ; 0.345641 -2.907426e-06 0.000000e+00 1.393049e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 290 CG2_Lyso_34 N_Lyso_36 1 9.497698e-04 1.611912e-06 ; 0.345372 1.399057e-01 9.925171e-01 6.722798e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 291 CG2_Lyso_34 CA_Lyso_36 1 1.650993e-03 6.023711e-06 ; 0.392362 1.131270e-01 9.981057e-01 1.131820e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 292 CG2_Lyso_34 CB_Lyso_36 1 1.203497e-03 2.469239e-06 ; 0.356467 1.466449e-01 9.964837e-01 5.928747e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 293 CG2_Lyso_34 OG_Lyso_36 1 5.083335e-04 5.742450e-07 ; 0.322719 1.124968e-01 2.833573e-01 3.252381e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 279 294 CG2_Lyso_34 C_Lyso_36 1 3.389451e-03 1.470949e-05 ; 0.403873 1.952545e-01 9.108334e-01 2.126681e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 295 CG2_Lyso_34 O_Lyso_36 1 8.606040e-04 1.032739e-06 ; 0.325985 1.792900e-01 9.427124e-01 2.992660e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 296 + CG2_Lyso_34 N_Lyso_37 1 0.000000e+00 3.049788e-06 ; 0.347021 -3.049788e-06 0.000000e+00 2.995742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 297 CG2_Lyso_34 CA_Lyso_37 1 0.000000e+00 1.355189e-05 ; 0.392946 -1.355189e-05 5.328985e-03 1.152295e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 298 + CG2_Lyso_34 CB_Lyso_37 1 0.000000e+00 1.073267e-05 ; 0.385383 -1.073267e-05 0.000000e+00 2.125727e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 299 + CG2_Lyso_34 CG_Lyso_37 1 0.000000e+00 1.140832e-05 ; 0.387348 -1.140832e-05 0.000000e+00 3.288605e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 300 + CG2_Lyso_34 CD_Lyso_37 1 0.000000e+00 5.098313e-06 ; 0.362203 -5.098313e-06 0.000000e+00 8.397652e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 279 301 CG2_Lyso_34 N_Lyso_38 1 2.167432e-03 1.326476e-05 ; 0.427687 8.853836e-02 7.916662e-03 4.989200e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 304 CG2_Lyso_34 CA_Lyso_38 1 1.406687e-02 2.285582e-04 ; 0.503269 2.164402e-01 1.301355e-01 2.021207e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 305 CG2_Lyso_34 CB_Lyso_38 1 0.000000e+00 1.687951e-04 ; 0.484857 -1.687951e-04 1.383840e-02 4.062825e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 306 + CG2_Lyso_34 OG_Lyso_38 1 0.000000e+00 2.345322e-06 ; 0.339508 -2.345322e-06 0.000000e+00 3.355925e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 279 307 CG2_Lyso_34 C_Lyso_38 1 5.950096e-03 4.279672e-05 ; 0.439354 2.068128e-01 7.708297e-02 4.753000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 308 CG2_Lyso_34 O_Lyso_38 1 2.777368e-03 6.255308e-06 ; 0.362051 3.082891e-01 5.432414e-01 1.789925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 309 - CG2_Lyso_34 N_Lyso_41 1 0.000000e+00 3.266360e-06 ; 0.349011 -3.266360e-06 4.134375e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 326 CG2_Lyso_34 CA_Lyso_41 1 9.323682e-03 6.405169e-05 ; 0.436004 3.393004e-01 9.866275e-01 9.896500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 327 CG2_Lyso_34 CB_Lyso_41 1 4.094279e-03 1.238502e-05 ; 0.380294 3.383748e-01 9.692110e-01 1.024325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 279 328 CG2_Lyso_34 C_Lyso_41 1 2.772473e-03 5.657274e-06 ; 0.356142 3.396779e-01 9.938216e-01 5.000750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 329 @@ -24650,7 +26940,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_34 CB_Lyso_42 1 1.957666e-03 2.817982e-06 ; 0.336021 3.399999e-01 9.999976e-01 1.464600e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 279 333 CG2_Lyso_34 C_Lyso_42 1 8.746420e-03 6.350047e-05 ; 0.440039 3.011783e-01 4.737709e-01 4.928250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 279 334 CG2_Lyso_34 O_Lyso_42 1 1.712119e-03 7.605299e-06 ; 0.405444 9.635883e-02 9.202325e-03 2.391000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 279 335 - CG2_Lyso_34 N_Lyso_45 1 0.000000e+00 5.918357e-06 ; 0.366733 -5.918357e-06 7.400000e-07 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 279 351 CG2_Lyso_34 CA_Lyso_45 1 1.532904e-02 2.641801e-04 ; 0.508235 2.223667e-01 1.039781e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 279 352 CG2_Lyso_34 CB_Lyso_45 1 6.986676e-03 3.737128e-05 ; 0.418194 3.265452e-01 7.718952e-01 2.532500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 353 CG2_Lyso_34 CG_Lyso_45 1 3.983002e-03 1.198656e-05 ; 0.379968 3.308768e-01 8.389917e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 279 354 @@ -24660,7 +26949,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_34 CG_Lyso_35 1 0.000000e+00 8.610506e-06 ; 0.378372 -8.610506e-06 9.999981e-01 9.994023e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 285 C_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.247636e-05 ; 0.390248 -1.247636e-05 2.690470e-01 3.892691e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 286 C_Lyso_34 CE_Lyso_35 1 0.000000e+00 3.589802e-05 ; 0.426176 -3.589802e-05 1.729640e-02 7.241271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 280 287 - C_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.803294e-06 ; 0.332154 -1.803294e-06 3.561975e-04 1.318759e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 280 288 + C_Lyso_34 NZ_Lyso_35 1 0.000000e+00 1.248478e-06 ; 0.322130 -1.248478e-06 3.561975e-04 1.318759e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 280 288 C_Lyso_34 O_Lyso_35 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.324812e-01 9.013279e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 280 290 C_Lyso_34 N_Lyso_36 1 0.000000e+00 7.245425e-07 ; 0.307850 -7.245425e-07 9.999674e-01 9.421741e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 280 291 C_Lyso_34 CA_Lyso_36 1 0.000000e+00 5.366005e-06 ; 0.363751 -5.366005e-06 1.000000e+00 7.444077e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 280 292 @@ -24668,26 +26957,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_34 OG_Lyso_36 1 0.000000e+00 8.063620e-07 ; 0.310607 -8.063620e-07 1.708840e-03 4.761537e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 280 294 C_Lyso_34 C_Lyso_36 1 2.678739e-03 1.758495e-05 ; 0.432715 1.020140e-01 2.068108e-01 2.904326e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 280 295 C_Lyso_34 O_Lyso_36 1 1.552936e-03 5.233231e-06 ; 0.387201 1.152066e-01 2.637671e-01 2.873705e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 280 296 + C_Lyso_34 CD_Lyso_37 1 0.000000e+00 6.115644e-06 ; 0.367737 -6.115644e-06 0.000000e+00 2.734742e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 280 301 O_Lyso_34 O_Lyso_34 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 281 O_Lyso_34 CB_Lyso_35 1 0.000000e+00 3.886330e-05 ; 0.429004 -3.886330e-05 9.999964e-01 9.999542e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 284 O_Lyso_34 CG_Lyso_35 1 0.000000e+00 2.334542e-05 ; 0.411166 -2.334542e-05 9.333432e-01 6.252241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 285 O_Lyso_34 CD_Lyso_35 1 0.000000e+00 1.207705e-05 ; 0.389192 -1.207705e-05 4.550548e-02 1.456538e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 286 - O_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.993760e-06 ; 0.334944 -1.993760e-06 1.374797e-03 3.568448e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 287 + O_Lyso_34 CE_Lyso_35 1 0.000000e+00 1.979294e-06 ; 0.334741 -1.979294e-06 1.374797e-03 3.568448e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 287 + O_Lyso_34 NZ_Lyso_35 1 0.000000e+00 6.189191e-07 ; 0.303834 -6.189191e-07 0.000000e+00 8.319122e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 281 288 O_Lyso_34 C_Lyso_35 1 0.000000e+00 1.969545e-06 ; 0.334604 -1.969545e-06 9.999834e-01 9.799878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 281 289 O_Lyso_34 O_Lyso_35 1 0.000000e+00 3.917261e-05 ; 0.429288 -3.917261e-05 9.978172e-01 8.642451e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 281 290 O_Lyso_34 N_Lyso_36 1 0.000000e+00 2.459579e-06 ; 0.340857 -2.459579e-06 9.960933e-01 5.916225e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 281 291 O_Lyso_34 CA_Lyso_36 1 0.000000e+00 1.122218e-05 ; 0.386818 -1.122218e-05 9.074105e-01 4.462488e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 292 O_Lyso_34 CB_Lyso_36 1 0.000000e+00 2.737772e-05 ; 0.416661 -2.737772e-05 1.005368e-02 1.610275e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 281 293 + O_Lyso_34 OG_Lyso_36 1 0.000000e+00 9.023689e-07 ; 0.313532 -9.023689e-07 0.000000e+00 8.283947e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 281 294 O_Lyso_34 C_Lyso_36 1 0.000000e+00 2.037344e-06 ; 0.335549 -2.037344e-06 4.729324e-02 1.598199e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 281 295 O_Lyso_34 O_Lyso_36 1 1.158295e-03 2.496475e-06 ; 0.359405 1.343541e-01 9.907317e-01 7.467278e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 281 296 + O_Lyso_34 CA_Lyso_37 1 0.000000e+00 4.355960e-06 ; 0.357484 -4.355960e-06 0.000000e+00 1.982140e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 298 + O_Lyso_34 CD_Lyso_37 1 0.000000e+00 1.989026e-06 ; 0.334878 -1.989026e-06 0.000000e+00 3.203285e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 281 301 O_Lyso_34 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 303 O_Lyso_34 O_Lyso_38 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 309 O_Lyso_34 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 317 O_Lyso_34 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 322 O_Lyso_34 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 325 O_Lyso_34 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 330 - O_Lyso_34 CA_Lyso_42 1 0.000000e+00 7.702504e-06 ; 0.374875 -7.702504e-06 5.380000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 281 332 - O_Lyso_34 CB_Lyso_42 1 0.000000e+00 2.313410e-06 ; 0.339121 -2.313410e-06 4.260500e-05 2.501000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 281 333 O_Lyso_34 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 335 O_Lyso_34 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 344 O_Lyso_34 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 281 350 @@ -24873,19 +27165,75 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_35 CB_Lyso_36 1 0.000000e+00 8.971308e-05 ; 0.459979 -8.971308e-05 1.563933e-01 4.914249e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 284 293 CB_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.734658e-06 ; 0.331081 -1.734658e-06 2.500475e-03 4.971626e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 284 294 CB_Lyso_35 C_Lyso_36 1 0.000000e+00 5.827472e-06 ; 0.366260 -5.827472e-06 2.950167e-03 6.247735e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 284 295 - CB_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.616746e-05 ; 0.398768 -1.616746e-05 7.156500e-05 6.639364e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 301 + CB_Lyso_35 O_Lyso_36 1 0.000000e+00 2.025176e-06 ; 0.335381 -2.025176e-06 0.000000e+00 3.341054e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 284 296 + CB_Lyso_35 N_Lyso_37 1 0.000000e+00 9.888243e-07 ; 0.315932 -9.888243e-07 0.000000e+00 5.846777e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 284 297 + CB_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.676762e-05 ; 0.399981 -1.676762e-05 0.000000e+00 3.191393e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 284 298 + CB_Lyso_35 CG_Lyso_37 1 0.000000e+00 4.648371e-06 ; 0.359425 -4.648371e-06 0.000000e+00 5.843812e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 300 + CB_Lyso_35 CD_Lyso_37 1 0.000000e+00 9.936859e-06 ; 0.382917 -9.936859e-06 7.156500e-05 6.639364e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 284 301 CG_Lyso_35 O_Lyso_35 1 0.000000e+00 9.148632e-06 ; 0.380288 -9.148632e-06 9.997609e-01 9.687941e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 285 290 CG_Lyso_35 N_Lyso_36 1 0.000000e+00 7.134970e-05 ; 0.451283 -7.134970e-05 9.041110e-01 9.911751e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 285 291 CG_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.668307e-04 ; 0.503717 -2.668307e-04 8.868721e-02 8.194588e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 285 292 CG_Lyso_35 CB_Lyso_36 1 0.000000e+00 1.246752e-05 ; 0.390225 -1.246752e-05 2.391885e-03 1.742981e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 285 293 + CG_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.577964e-06 ; 0.342195 -2.577964e-06 0.000000e+00 3.372393e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 285 294 + CG_Lyso_35 C_Lyso_36 1 0.000000e+00 6.583402e-06 ; 0.370002 -6.583402e-06 0.000000e+00 3.144491e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 285 295 + CG_Lyso_35 O_Lyso_36 1 0.000000e+00 3.343362e-06 ; 0.349689 -3.343362e-06 0.000000e+00 2.483258e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 285 296 + CG_Lyso_35 N_Lyso_37 1 0.000000e+00 1.891173e-06 ; 0.333473 -1.891173e-06 0.000000e+00 2.552208e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 285 297 + CG_Lyso_35 CA_Lyso_37 1 0.000000e+00 2.267670e-05 ; 0.410171 -2.267670e-05 0.000000e+00 8.771642e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 285 298 + CG_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.563291e-05 ; 0.397652 -1.563291e-05 0.000000e+00 3.880470e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 299 + CG_Lyso_35 CG_Lyso_37 1 0.000000e+00 6.302019e-06 ; 0.368658 -6.302019e-06 0.000000e+00 1.208120e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 300 + CG_Lyso_35 CD_Lyso_37 1 0.000000e+00 1.090973e-05 ; 0.385909 -1.090973e-05 0.000000e+00 5.645122e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 285 301 CD_Lyso_35 C_Lyso_35 1 0.000000e+00 4.173032e-05 ; 0.431556 -4.173032e-05 9.894976e-01 9.943983e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 286 289 CD_Lyso_35 O_Lyso_35 1 0.000000e+00 3.297579e-06 ; 0.349287 -3.297579e-06 6.785218e-02 2.947883e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 286 290 CD_Lyso_35 N_Lyso_36 1 0.000000e+00 5.261506e-06 ; 0.363155 -5.261506e-06 2.165972e-03 3.412017e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 286 291 CD_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.918502e-05 ; 0.418887 -2.918502e-05 1.726667e-03 2.964157e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 286 292 + CD_Lyso_35 CB_Lyso_36 1 0.000000e+00 9.223572e-06 ; 0.380547 -9.223572e-06 0.000000e+00 3.016618e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 286 293 + CD_Lyso_35 OG_Lyso_36 1 0.000000e+00 2.052353e-06 ; 0.335754 -2.052353e-06 0.000000e+00 9.895797e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 286 294 + CD_Lyso_35 C_Lyso_36 1 0.000000e+00 4.207843e-06 ; 0.356455 -4.207843e-06 0.000000e+00 5.160658e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 286 295 + CD_Lyso_35 O_Lyso_36 1 0.000000e+00 1.990332e-06 ; 0.334896 -1.990332e-06 0.000000e+00 8.150522e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 286 296 + CD_Lyso_35 N_Lyso_37 1 0.000000e+00 3.771637e-06 ; 0.353219 -3.771637e-06 0.000000e+00 1.708000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 286 297 + CD_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.615685e-05 ; 0.398746 -1.615685e-05 0.000000e+00 2.191980e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 286 298 + CD_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.425873e-05 ; 0.394615 -1.425873e-05 0.000000e+00 2.001233e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 299 + CD_Lyso_35 CG_Lyso_37 1 0.000000e+00 4.440818e-06 ; 0.358060 -4.440818e-06 0.000000e+00 5.748710e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 300 + CD_Lyso_35 CD_Lyso_37 1 0.000000e+00 6.367089e-06 ; 0.368973 -6.367089e-06 0.000000e+00 1.263966e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 286 301 + CD_Lyso_35 CB_Lyso_38 1 0.000000e+00 1.601779e-05 ; 0.398459 -1.601779e-05 0.000000e+00 1.841487e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 286 306 + CD_Lyso_35 OG_Lyso_38 1 0.000000e+00 2.922643e-06 ; 0.345792 -2.922643e-06 0.000000e+00 1.998295e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 286 307 CE_Lyso_35 C_Lyso_35 1 0.000000e+00 4.935989e-05 ; 0.437637 -4.935989e-05 3.739612e-02 3.628244e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 287 289 CE_Lyso_35 O_Lyso_35 1 0.000000e+00 1.449867e-06 ; 0.326170 -1.449867e-06 4.108397e-03 5.944576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 287 290 - NZ_Lyso_35 C_Lyso_35 1 0.000000e+00 2.069842e-06 ; 0.335991 -2.069842e-06 5.545050e-04 3.888704e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 289 - NZ_Lyso_35 O_Lyso_35 1 0.000000e+00 1.259578e-06 ; 0.322368 -1.259578e-06 4.436575e-04 1.667652e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 290 + CE_Lyso_35 N_Lyso_36 1 0.000000e+00 2.677770e-06 ; 0.343279 -2.677770e-06 0.000000e+00 6.515177e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 287 291 + CE_Lyso_35 CA_Lyso_36 1 0.000000e+00 2.333440e-05 ; 0.411149 -2.333440e-05 0.000000e+00 9.109305e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 292 + CE_Lyso_35 CB_Lyso_36 1 0.000000e+00 8.015399e-06 ; 0.376121 -8.015399e-06 0.000000e+00 1.513383e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 287 293 + CE_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.430671e-06 ; 0.325808 -1.430671e-06 0.000000e+00 7.258285e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 287 294 + CE_Lyso_35 C_Lyso_36 1 0.000000e+00 3.583621e-06 ; 0.351717 -3.583621e-06 0.000000e+00 2.901477e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 287 295 + CE_Lyso_35 O_Lyso_36 1 0.000000e+00 2.482773e-06 ; 0.341123 -2.482773e-06 0.000000e+00 5.842072e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 287 296 + CE_Lyso_35 N_Lyso_37 1 0.000000e+00 3.961639e-06 ; 0.354669 -3.961639e-06 0.000000e+00 2.395225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 287 297 + CE_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.947451e-05 ; 0.405000 -1.947451e-05 0.000000e+00 3.224325e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 298 + CE_Lyso_35 CB_Lyso_37 1 0.000000e+00 1.597651e-05 ; 0.398373 -1.597651e-05 0.000000e+00 4.579232e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 299 + CE_Lyso_35 CG_Lyso_37 1 0.000000e+00 6.555844e-06 ; 0.369873 -6.555844e-06 0.000000e+00 7.574532e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 300 + CE_Lyso_35 CD_Lyso_37 1 0.000000e+00 7.037985e-06 ; 0.372067 -7.037985e-06 0.000000e+00 1.143058e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 287 301 + CE_Lyso_35 CA_Lyso_38 1 0.000000e+00 3.635679e-05 ; 0.426627 -3.635679e-05 0.000000e+00 3.667670e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 305 + CE_Lyso_35 CB_Lyso_38 1 0.000000e+00 7.484205e-06 ; 0.373978 -7.484205e-06 0.000000e+00 7.502030e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 287 306 + CE_Lyso_35 OG_Lyso_38 1 0.000000e+00 1.705585e-06 ; 0.330615 -1.705585e-06 0.000000e+00 6.819167e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 287 307 + CE_Lyso_35 CG_Lyso_39 1 0.000000e+00 3.406388e-05 ; 0.424318 -3.406388e-05 0.000000e+00 2.288780e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 287 313 + CE_Lyso_35 CD1_Lyso_39 1 0.000000e+00 1.190060e-05 ; 0.388715 -1.190060e-05 0.000000e+00 1.788762e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 287 314 + CE_Lyso_35 CD2_Lyso_39 1 0.000000e+00 1.190060e-05 ; 0.388715 -1.190060e-05 0.000000e+00 1.788762e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 287 315 + NZ_Lyso_35 C_Lyso_35 1 0.000000e+00 1.690733e-06 ; 0.330374 -1.690733e-06 5.545050e-04 3.888704e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 289 + NZ_Lyso_35 O_Lyso_35 1 0.000000e+00 1.110758e-06 ; 0.319008 -1.110758e-06 4.436575e-04 1.667652e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 290 + NZ_Lyso_35 N_Lyso_36 1 0.000000e+00 8.734542e-07 ; 0.312682 -8.734542e-07 0.000000e+00 1.556509e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 291 + NZ_Lyso_35 CA_Lyso_36 1 0.000000e+00 8.360529e-06 ; 0.377444 -8.360529e-06 0.000000e+00 3.388866e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 292 + NZ_Lyso_35 CB_Lyso_36 1 0.000000e+00 4.689807e-06 ; 0.359691 -4.689807e-06 0.000000e+00 9.392165e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 288 293 + NZ_Lyso_35 OG_Lyso_36 1 0.000000e+00 1.356441e-06 ; 0.324365 -1.356441e-06 0.000000e+00 4.941507e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 288 294 + NZ_Lyso_35 C_Lyso_36 1 0.000000e+00 1.649132e-06 ; 0.329689 -1.649132e-06 0.000000e+00 2.247985e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 288 295 + NZ_Lyso_35 O_Lyso_36 1 0.000000e+00 2.113439e-06 ; 0.336575 -2.113439e-06 0.000000e+00 3.777755e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 288 296 + NZ_Lyso_35 N_Lyso_37 1 0.000000e+00 1.787907e-06 ; 0.331916 -1.787907e-06 0.000000e+00 4.867025e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 297 + NZ_Lyso_35 CA_Lyso_37 1 0.000000e+00 1.210432e-05 ; 0.389265 -1.210432e-05 0.000000e+00 2.789499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 298 + NZ_Lyso_35 CB_Lyso_37 1 0.000000e+00 3.196803e-06 ; 0.348385 -3.196803e-06 0.000000e+00 5.883625e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 299 + NZ_Lyso_35 CG_Lyso_37 1 0.000000e+00 3.940909e-06 ; 0.354514 -3.940909e-06 0.000000e+00 8.039515e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 300 + NZ_Lyso_35 CD_Lyso_37 1 0.000000e+00 4.640624e-06 ; 0.359375 -4.640624e-06 0.000000e+00 1.000174e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 288 301 + NZ_Lyso_35 N_Lyso_38 1 0.000000e+00 1.550525e-06 ; 0.328000 -1.550525e-06 0.000000e+00 1.737102e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 288 304 + NZ_Lyso_35 CA_Lyso_38 1 0.000000e+00 1.537209e-05 ; 0.397095 -1.537209e-05 0.000000e+00 4.626967e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 305 + NZ_Lyso_35 CB_Lyso_38 1 0.000000e+00 4.576232e-06 ; 0.358957 -4.576232e-06 0.000000e+00 8.809732e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 288 306 + NZ_Lyso_35 OG_Lyso_38 1 0.000000e+00 1.916243e-06 ; 0.333839 -1.916243e-06 0.000000e+00 7.408167e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 288 307 + NZ_Lyso_35 CG_Lyso_39 1 0.000000e+00 1.349314e-05 ; 0.392804 -1.349314e-05 0.000000e+00 1.803272e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 288 313 C_Lyso_35 OG_Lyso_36 1 0.000000e+00 8.567048e-06 ; 0.378213 -8.567048e-06 3.262449e-01 7.830988e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 289 294 C_Lyso_35 O_Lyso_36 1 0.000000e+00 9.667224e-07 ; 0.315337 -9.667224e-07 9.999767e-01 9.865160e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 289 296 C_Lyso_35 N_Lyso_37 1 0.000000e+00 2.006601e-06 ; 0.335124 -2.006601e-06 9.988606e-01 9.658840e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 289 297 @@ -25072,6 +27420,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_35 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 290 1283 O_Lyso_35 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 290 1284 N_Lyso_36 CA_Lyso_37 1 0.000000e+00 9.030868e-06 ; 0.379878 -9.030868e-06 1.000000e+00 9.999346e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 291 298 + N_Lyso_36 CB_Lyso_37 1 0.000000e+00 3.516560e-06 ; 0.351164 -3.516560e-06 0.000000e+00 2.559017e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 299 N_Lyso_36 CG_Lyso_37 1 0.000000e+00 2.554930e-05 ; 0.414268 -2.554930e-05 1.172802e-02 6.924105e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 300 N_Lyso_36 CD_Lyso_37 1 0.000000e+00 1.019577e-05 ; 0.383738 -1.019577e-05 9.999973e-01 1.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 291 301 CA_Lyso_36 CB_Lyso_37 1 0.000000e+00 2.855011e-05 ; 0.418120 -2.855011e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 292 299 @@ -25084,10 +27433,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.595173e-06 ; 0.342384 -2.595173e-06 3.086165e-03 2.626720e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 292 307 CA_Lyso_36 C_Lyso_38 1 6.595948e-03 9.670541e-05 ; 0.494723 1.124718e-01 1.146031e-01 1.316051e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 292 308 CA_Lyso_36 O_Lyso_38 1 2.565884e-03 2.105317e-05 ; 0.449104 7.818016e-02 7.727914e-02 1.716773e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 292 309 + CA_Lyso_36 CA_Lyso_39 1 0.000000e+00 7.573936e-05 ; 0.453534 -7.573936e-05 0.000000e+00 3.981220e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 311 + CA_Lyso_36 CB_Lyso_39 1 0.000000e+00 3.610139e-05 ; 0.426377 -3.610139e-05 0.000000e+00 3.480002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 292 312 + CA_Lyso_36 CG_Lyso_39 1 0.000000e+00 2.474169e-05 ; 0.413161 -2.474169e-05 0.000000e+00 6.787017e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 313 + CA_Lyso_36 CD1_Lyso_39 1 0.000000e+00 2.632364e-05 ; 0.415300 -2.632364e-05 0.000000e+00 2.938560e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 314 + CA_Lyso_36 CD2_Lyso_39 1 0.000000e+00 2.632364e-05 ; 0.415300 -2.632364e-05 0.000000e+00 2.938560e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 315 CA_Lyso_36 CA_Lyso_41 1 2.845898e-02 9.055802e-04 ; 0.562926 2.235897e-01 1.064541e-01 3.753300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 292 327 CA_Lyso_36 CB_Lyso_41 1 1.484465e-02 1.695849e-04 ; 0.474573 3.248573e-01 7.472275e-01 5.800625e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 328 - CA_Lyso_36 C_Lyso_41 1 0.000000e+00 1.921244e-05 ; 0.404543 -1.921244e-05 6.568750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 292 329 - CA_Lyso_36 CB_Lyso_42 1 0.000000e+00 3.788955e-05 ; 0.428098 -3.788955e-05 2.915500e-05 1.250825e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 292 333 CB_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.408000e-05 ; 0.412229 -2.408000e-05 9.999972e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 298 CB_Lyso_36 CB_Lyso_37 1 0.000000e+00 1.398188e-05 ; 0.393971 -1.398188e-05 7.790043e-01 5.388337e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 293 299 CB_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.107082e-05 ; 0.386380 -1.107082e-05 9.982788e-01 9.304637e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 293 300 @@ -25100,16 +27452,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_36 OG_Lyso_38 1 0.000000e+00 2.127626e-06 ; 0.336763 -2.127626e-06 1.060580e-02 2.928749e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 293 307 CB_Lyso_36 C_Lyso_38 1 4.834179e-03 4.131856e-05 ; 0.452172 1.413970e-01 2.748406e-01 1.808964e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 308 CB_Lyso_36 O_Lyso_38 1 2.167229e-03 8.734064e-06 ; 0.398920 1.344414e-01 2.987779e-01 2.248149e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 293 309 + CB_Lyso_36 N_Lyso_39 1 0.000000e+00 3.879493e-06 ; 0.354050 -3.879493e-06 0.000000e+00 2.069442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 293 310 + CB_Lyso_36 CA_Lyso_39 1 0.000000e+00 1.311238e-05 ; 0.391868 -1.311238e-05 0.000000e+00 7.479365e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 311 + CB_Lyso_36 CB_Lyso_39 1 0.000000e+00 1.815937e-05 ; 0.402648 -1.815937e-05 0.000000e+00 4.563570e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 293 312 + CB_Lyso_36 CG_Lyso_39 1 0.000000e+00 2.007873e-05 ; 0.406033 -2.007873e-05 0.000000e+00 1.199250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 313 + CB_Lyso_36 CD1_Lyso_39 1 0.000000e+00 7.806121e-06 ; 0.375292 -7.806121e-06 0.000000e+00 6.749280e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 314 + CB_Lyso_36 CD2_Lyso_39 1 0.000000e+00 7.806121e-06 ; 0.375292 -7.806121e-06 0.000000e+00 6.749280e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 315 + CB_Lyso_36 CB_Lyso_40 1 0.000000e+00 1.571038e-05 ; 0.397816 -1.571038e-05 0.000000e+00 1.616562e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 293 320 + CB_Lyso_36 CG_Lyso_40 1 0.000000e+00 6.548219e-06 ; 0.369837 -6.548219e-06 0.000000e+00 1.797812e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 321 + CB_Lyso_36 ND2_Lyso_40 1 0.000000e+00 7.266161e-06 ; 0.373057 -7.266161e-06 0.000000e+00 3.787252e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 293 323 CB_Lyso_36 CA_Lyso_41 1 1.702011e-02 2.234038e-04 ; 0.485685 3.241710e-01 7.374243e-01 1.000895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 327 CB_Lyso_36 CB_Lyso_41 1 2.643776e-03 5.161809e-06 ; 0.353533 3.385224e-01 9.719668e-01 1.407677e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 328 CB_Lyso_36 C_Lyso_41 1 6.138464e-03 5.481456e-05 ; 0.455484 1.718555e-01 3.933883e-02 5.993500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 329 - CB_Lyso_36 O_Lyso_41 1 0.000000e+00 3.847112e-06 ; 0.353803 -3.847112e-06 3.775000e-06 3.748250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 293 330 CB_Lyso_36 N_Lyso_42 1 2.294660e-03 1.583353e-05 ; 0.436325 8.313793e-02 7.135277e-03 4.097750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 293 331 CB_Lyso_36 CA_Lyso_42 1 1.277453e-02 2.633148e-04 ; 0.523627 1.549368e-01 2.840746e-02 3.707950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 293 332 - CB_Lyso_36 CB_Lyso_42 1 0.000000e+00 1.156651e-05 ; 0.387793 -1.156651e-05 1.403175e-03 3.593325e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 293 333 - CB_Lyso_36 CD_Lyso_45 1 0.000000e+00 9.771192e-06 ; 0.382380 -9.771192e-06 4.137250e-05 9.998750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 293 355 - CB_Lyso_36 OE1_Lyso_45 1 0.000000e+00 1.895598e-06 ; 0.333538 -1.895598e-06 5.000250e-04 7.997500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 293 356 - CB_Lyso_36 OE2_Lyso_45 1 0.000000e+00 1.895598e-06 ; 0.333538 -1.895598e-06 5.000250e-04 7.997500e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 293 357 OG_Lyso_36 O_Lyso_36 1 0.000000e+00 2.529159e-06 ; 0.341650 -2.529159e-06 7.731447e-01 6.324620e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 294 296 OG_Lyso_36 N_Lyso_37 1 0.000000e+00 3.957261e-07 ; 0.292718 -3.957261e-07 8.373375e-01 6.181087e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 294 297 OG_Lyso_36 CA_Lyso_37 1 0.000000e+00 2.315465e-06 ; 0.339146 -2.315465e-06 7.593702e-01 4.547918e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 298 @@ -25124,14 +27480,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_36 OG_Lyso_38 1 0.000000e+00 4.006689e-07 ; 0.293021 -4.006689e-07 2.153132e-02 1.441417e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 294 307 OG_Lyso_36 C_Lyso_38 1 2.495349e-03 8.833433e-06 ; 0.390391 1.762272e-01 1.871929e-01 6.303237e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 294 308 OG_Lyso_36 O_Lyso_38 1 8.703210e-04 1.489808e-06 ; 0.345866 1.271068e-01 1.176450e-01 1.019403e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 294 309 + OG_Lyso_36 CA_Lyso_39 1 0.000000e+00 6.174018e-06 ; 0.368028 -6.174018e-06 0.000000e+00 2.375445e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 311 + OG_Lyso_36 CB_Lyso_39 1 0.000000e+00 2.906900e-06 ; 0.345636 -2.906900e-06 0.000000e+00 1.925702e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 294 312 + OG_Lyso_36 CG_Lyso_39 1 0.000000e+00 6.911430e-06 ; 0.371504 -6.911430e-06 0.000000e+00 5.508635e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 313 + OG_Lyso_36 CD1_Lyso_39 1 0.000000e+00 2.315040e-06 ; 0.339141 -2.315040e-06 0.000000e+00 3.050595e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 314 + OG_Lyso_36 CD2_Lyso_39 1 0.000000e+00 2.315040e-06 ; 0.339141 -2.315040e-06 0.000000e+00 3.050595e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 315 + OG_Lyso_36 ND2_Lyso_40 1 0.000000e+00 1.232230e-06 ; 0.321779 -1.232230e-06 0.000000e+00 2.424705e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 294 323 OG_Lyso_36 CA_Lyso_41 1 7.991400e-03 5.916074e-05 ; 0.441471 2.698685e-01 2.593658e-01 3.860275e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 327 OG_Lyso_36 CB_Lyso_41 1 1.275117e-03 1.241129e-06 ; 0.314807 3.275088e-01 7.863415e-01 6.686275e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 328 - OG_Lyso_36 N_Lyso_42 1 0.000000e+00 7.032233e-07 ; 0.307084 -7.032233e-07 9.664700e-04 1.880000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 294 331 - OG_Lyso_36 CA_Lyso_42 1 0.000000e+00 5.852722e-06 ; 0.366392 -5.852722e-06 1.260892e-03 1.046175e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 294 332 - OG_Lyso_36 CB_Lyso_42 1 0.000000e+00 2.412869e-06 ; 0.340312 -2.412869e-06 5.000775e-04 2.084775e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 294 333 - OG_Lyso_36 CD_Lyso_45 1 0.000000e+00 1.368972e-06 ; 0.324613 -1.368972e-06 3.924550e-04 5.146750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 294 355 - OG_Lyso_36 OE1_Lyso_45 1 0.000000e+00 3.418187e-07 ; 0.289168 -3.418187e-07 4.993800e-04 5.001000e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 294 356 - OG_Lyso_36 OE2_Lyso_45 1 0.000000e+00 3.418187e-07 ; 0.289168 -3.418187e-07 4.993800e-04 5.001000e-05 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 294 357 C_Lyso_36 O_Lyso_37 1 0.000000e+00 9.042822e-06 ; 0.379920 -9.042822e-06 9.027197e-01 9.878457e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 295 303 C_Lyso_36 N_Lyso_38 1 0.000000e+00 5.784484e-07 ; 0.302126 -5.784484e-07 1.000000e+00 9.952744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 295 304 C_Lyso_36 CA_Lyso_38 1 0.000000e+00 4.178876e-06 ; 0.356250 -4.178876e-06 9.997566e-01 9.345413e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 305 @@ -25139,9 +27495,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_36 OG_Lyso_38 1 0.000000e+00 8.351590e-07 ; 0.311516 -8.351590e-07 1.938890e-03 6.366690e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 295 307 C_Lyso_36 C_Lyso_38 1 3.492185e-03 2.117539e-05 ; 0.427027 1.439803e-01 4.550700e-01 2.849960e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 295 308 C_Lyso_36 O_Lyso_38 1 1.430406e-03 5.060252e-06 ; 0.390348 1.010849e-01 1.608319e-01 2.299366e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 295 309 - C_Lyso_36 CA_Lyso_41 1 0.000000e+00 1.675629e-05 ; 0.399958 -1.675629e-05 2.250000e-04 4.568000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 327 + C_Lyso_36 N_Lyso_39 1 0.000000e+00 1.696071e-06 ; 0.330461 -1.696071e-06 0.000000e+00 3.255950e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 295 310 + C_Lyso_36 CA_Lyso_39 1 0.000000e+00 1.505488e-05 ; 0.396406 -1.505488e-05 0.000000e+00 3.932630e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 311 + C_Lyso_36 CB_Lyso_39 1 0.000000e+00 7.024117e-06 ; 0.372005 -7.024117e-06 0.000000e+00 2.939197e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 295 312 + C_Lyso_36 CG_Lyso_39 1 0.000000e+00 1.526525e-05 ; 0.396864 -1.526525e-05 0.000000e+00 4.369977e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 313 C_Lyso_36 CB_Lyso_41 1 6.095212e-03 4.065323e-05 ; 0.433861 2.284665e-01 1.169277e-01 8.268250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 295 328 - C_Lyso_36 CA_Lyso_42 1 0.000000e+00 2.323508e-05 ; 0.411003 -2.323508e-05 8.745000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 295 332 O_Lyso_36 O_Lyso_36 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 296 O_Lyso_36 CG_Lyso_37 1 0.000000e+00 1.595217e-06 ; 0.328777 -1.595217e-06 9.807892e-01 8.746150e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 296 300 O_Lyso_36 C_Lyso_37 1 0.000000e+00 1.306909e-06 ; 0.323361 -1.306909e-06 9.999936e-01 1.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 296 302 @@ -25149,17 +27507,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_36 N_Lyso_38 1 0.000000e+00 3.689707e-07 ; 0.291015 -3.689707e-07 9.994801e-01 8.970466e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 304 O_Lyso_36 CA_Lyso_38 1 0.000000e+00 3.603135e-06 ; 0.351876 -3.603135e-06 9.977898e-01 7.928387e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 305 O_Lyso_36 CB_Lyso_38 1 0.000000e+00 1.514042e-05 ; 0.396593 -1.514042e-05 1.745048e-01 2.995897e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 296 306 - O_Lyso_36 OG_Lyso_38 1 0.000000e+00 1.170205e-06 ; 0.320397 -1.170205e-06 2.243650e-04 1.532902e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 296 307 + O_Lyso_36 OG_Lyso_38 1 0.000000e+00 1.066905e-06 ; 0.317939 -1.066905e-06 2.243650e-04 1.532902e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 296 307 O_Lyso_36 C_Lyso_38 1 1.942754e-03 5.598973e-06 ; 0.377238 1.685262e-01 6.604302e-01 2.579043e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 296 308 O_Lyso_36 O_Lyso_38 1 9.692669e-04 1.558974e-06 ; 0.342294 1.506565e-01 9.991550e-01 5.503017e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 296 309 - O_Lyso_36 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 317 + O_Lyso_36 N_Lyso_39 1 0.000000e+00 5.738857e-07 ; 0.301927 -5.738857e-07 0.000000e+00 5.185917e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 310 + O_Lyso_36 CA_Lyso_39 1 0.000000e+00 2.820786e-06 ; 0.344771 -2.820786e-06 0.000000e+00 6.998780e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 311 + O_Lyso_36 CB_Lyso_39 1 0.000000e+00 2.425331e-06 ; 0.340459 -2.425331e-06 0.000000e+00 5.446632e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 296 312 + O_Lyso_36 CG_Lyso_39 1 0.000000e+00 8.395852e-06 ; 0.377577 -8.395852e-06 0.000000e+00 7.810550e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 313 + O_Lyso_36 CD1_Lyso_39 1 0.000000e+00 1.694101e-06 ; 0.330429 -1.694101e-06 0.000000e+00 3.294490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 314 + O_Lyso_36 CD2_Lyso_39 1 0.000000e+00 1.694101e-06 ; 0.330429 -1.694101e-06 0.000000e+00 3.294490e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 315 + O_Lyso_36 O_Lyso_39 1 0.000000e+00 3.279835e-06 ; 0.349130 -3.279835e-06 0.000000e+00 2.652567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 296 317 O_Lyso_36 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 322 O_Lyso_36 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 325 - O_Lyso_36 CA_Lyso_41 1 0.000000e+00 4.301552e-06 ; 0.357110 -4.301552e-06 1.141155e-03 7.099000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 327 O_Lyso_36 CB_Lyso_41 1 2.515874e-03 8.372853e-06 ; 0.386394 1.889923e-01 5.470577e-02 1.116925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 296 328 O_Lyso_36 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 330 - O_Lyso_36 N_Lyso_42 1 0.000000e+00 7.741789e-07 ; 0.309554 -7.741789e-07 2.610000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 296 331 - O_Lyso_36 CA_Lyso_42 1 0.000000e+00 4.307948e-06 ; 0.357154 -4.307948e-06 1.129715e-03 2.302750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 296 332 O_Lyso_36 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 335 O_Lyso_36 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 344 O_Lyso_36 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 296 350 @@ -25326,36 +27687,106 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_37 CB_Lyso_38 1 3.042852e-03 1.928412e-05 ; 0.430183 1.200333e-01 7.141377e-01 7.090336e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 297 306 N_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.537762e-07 ; 0.270546 -1.537762e-07 2.289025e-03 6.816550e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 297 307 N_Lyso_37 C_Lyso_38 1 0.000000e+00 1.820858e-06 ; 0.332422 -1.820858e-06 1.633861e-02 5.972847e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 297 308 - N_Lyso_37 CB_Lyso_41 1 0.000000e+00 3.095958e-06 ; 0.347456 -3.095958e-06 6.207650e-04 1.642000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 297 328 + N_Lyso_37 O_Lyso_38 1 0.000000e+00 5.314422e-07 ; 0.300000 -5.314422e-07 0.000000e+00 2.907690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 297 309 CA_Lyso_37 CB_Lyso_38 1 0.000000e+00 3.492743e-05 ; 0.425204 -3.492743e-05 1.000000e+00 9.999968e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 306 CA_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.666985e-05 ; 0.399786 -1.666985e-05 4.957174e-02 6.530160e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 298 307 CA_Lyso_37 C_Lyso_38 1 0.000000e+00 1.455539e-05 ; 0.395293 -1.455539e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 308 CA_Lyso_37 O_Lyso_38 1 0.000000e+00 1.310468e-05 ; 0.391849 -1.310468e-05 7.574180e-01 6.716523e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 309 CA_Lyso_37 N_Lyso_39 1 0.000000e+00 3.669624e-05 ; 0.426958 -3.669624e-05 4.621626e-01 4.730613e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 298 310 CA_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.865593e-04 ; 0.506720 -2.865593e-04 2.633362e-01 4.624757e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 311 + CA_Lyso_37 CB_Lyso_39 1 0.000000e+00 2.546031e-05 ; 0.414148 -2.546031e-05 0.000000e+00 1.502781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 312 + CA_Lyso_37 CG_Lyso_39 1 0.000000e+00 5.982246e-05 ; 0.444705 -5.982246e-05 0.000000e+00 2.032423e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 313 + CA_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.605781e-05 ; 0.398542 -1.605781e-05 0.000000e+00 4.168799e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 314 + CA_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.605781e-05 ; 0.398542 -1.605781e-05 0.000000e+00 4.168799e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 315 + CA_Lyso_37 C_Lyso_39 1 0.000000e+00 7.442296e-06 ; 0.373803 -7.442296e-06 0.000000e+00 3.794926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 316 + CA_Lyso_37 O_Lyso_39 1 0.000000e+00 2.821339e-06 ; 0.344777 -2.821339e-06 0.000000e+00 4.713522e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 317 + CA_Lyso_37 N_Lyso_40 1 0.000000e+00 2.155844e-06 ; 0.337133 -2.155844e-06 0.000000e+00 5.749120e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 298 318 + CA_Lyso_37 CA_Lyso_40 1 0.000000e+00 3.222396e-05 ; 0.422359 -3.222396e-05 0.000000e+00 2.019664e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 319 + CA_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.724060e-05 ; 0.400909 -1.724060e-05 0.000000e+00 1.678906e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 298 320 + CA_Lyso_37 CG_Lyso_40 1 0.000000e+00 4.468820e-06 ; 0.358247 -4.468820e-06 0.000000e+00 5.843875e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 321 + CA_Lyso_37 OD1_Lyso_40 1 0.000000e+00 2.815373e-06 ; 0.344716 -2.815373e-06 0.000000e+00 6.375160e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 322 + CA_Lyso_37 ND2_Lyso_40 1 0.000000e+00 7.534427e-06 ; 0.374186 -7.534427e-06 0.000000e+00 1.040215e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 298 323 + CA_Lyso_37 C_Lyso_40 1 0.000000e+00 1.373248e-05 ; 0.393380 -1.373248e-05 0.000000e+00 2.026740e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 298 324 + CA_Lyso_37 O_Lyso_40 1 0.000000e+00 4.780937e-06 ; 0.360268 -4.780937e-06 0.000000e+00 3.871307e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 298 325 + CA_Lyso_37 CA_Lyso_41 1 0.000000e+00 7.301071e-05 ; 0.452150 -7.301071e-05 0.000000e+00 3.032137e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 298 327 CA_Lyso_37 CB_Lyso_41 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.220388e-02 3.576527e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 328 - CA_Lyso_37 CB_Lyso_42 1 0.000000e+00 4.320607e-05 ; 0.432808 -4.320607e-05 6.735000e-06 6.481400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 298 333 CB_Lyso_37 CA_Lyso_38 1 0.000000e+00 3.400352e-05 ; 0.424255 -3.400352e-05 9.999717e-01 9.999980e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 305 CB_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.391416e-05 ; 0.393811 -1.391416e-05 7.020682e-01 4.149365e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 306 CB_Lyso_37 OG_Lyso_38 1 0.000000e+00 1.707872e-06 ; 0.330652 -1.707872e-06 1.056300e-02 2.058150e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 299 307 CB_Lyso_37 C_Lyso_38 1 0.000000e+00 5.673305e-06 ; 0.365443 -5.673305e-06 1.600580e-03 6.839370e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 308 + CB_Lyso_37 O_Lyso_38 1 0.000000e+00 1.787361e-06 ; 0.331908 -1.787361e-06 0.000000e+00 3.079632e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 309 + CB_Lyso_37 N_Lyso_39 1 0.000000e+00 3.147273e-06 ; 0.347932 -3.147273e-06 0.000000e+00 1.826228e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 299 310 + CB_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.595920e-05 ; 0.414818 -2.595920e-05 0.000000e+00 2.023784e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 311 + CB_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.249365e-05 ; 0.390293 -1.249365e-05 0.000000e+00 1.104985e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 312 + CB_Lyso_37 CG_Lyso_39 1 0.000000e+00 3.210286e-05 ; 0.422226 -3.210286e-05 0.000000e+00 1.395890e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 313 + CB_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.054990e-05 ; 0.384832 -1.054990e-05 0.000000e+00 5.037615e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 314 + CB_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.054990e-05 ; 0.384832 -1.054990e-05 0.000000e+00 5.037615e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 315 + CB_Lyso_37 C_Lyso_39 1 0.000000e+00 3.762807e-06 ; 0.353150 -3.762807e-06 0.000000e+00 4.537637e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 316 + CB_Lyso_37 O_Lyso_39 1 0.000000e+00 2.636593e-06 ; 0.342836 -2.636593e-06 0.000000e+00 6.082883e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 317 + CB_Lyso_37 N_Lyso_40 1 0.000000e+00 1.284968e-06 ; 0.322905 -1.284968e-06 0.000000e+00 7.968700e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 299 318 + CB_Lyso_37 CA_Lyso_40 1 0.000000e+00 1.859855e-05 ; 0.403450 -1.859855e-05 0.000000e+00 2.980805e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 319 + CB_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.516646e-05 ; 0.396650 -1.516646e-05 0.000000e+00 2.273514e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 299 320 + CB_Lyso_37 CG_Lyso_40 1 0.000000e+00 3.514659e-06 ; 0.351148 -3.514659e-06 0.000000e+00 1.427266e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 321 + CB_Lyso_37 OD1_Lyso_40 1 0.000000e+00 3.816188e-06 ; 0.353565 -3.816188e-06 0.000000e+00 1.095149e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 322 + CB_Lyso_37 ND2_Lyso_40 1 0.000000e+00 9.393970e-06 ; 0.381128 -9.393970e-06 0.000000e+00 1.624015e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 299 323 + CB_Lyso_37 C_Lyso_40 1 0.000000e+00 6.488676e-06 ; 0.369556 -6.488676e-06 0.000000e+00 4.238417e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 299 324 + CB_Lyso_37 O_Lyso_40 1 0.000000e+00 2.130870e-06 ; 0.336806 -2.130870e-06 0.000000e+00 5.407112e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 299 325 + CB_Lyso_37 CA_Lyso_41 1 0.000000e+00 3.357768e-05 ; 0.423810 -3.357768e-05 0.000000e+00 5.338740e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 299 327 + CB_Lyso_37 CB_Lyso_41 1 0.000000e+00 1.217459e-05 ; 0.389453 -1.217459e-05 0.000000e+00 5.394272e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 328 + CB_Lyso_37 CB_Lyso_42 1 0.000000e+00 1.028988e-05 ; 0.384032 -1.028988e-05 0.000000e+00 1.597042e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 299 333 CG_Lyso_37 O_Lyso_37 1 0.000000e+00 4.414013e-06 ; 0.357879 -4.414013e-06 9.940016e-01 9.958902e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 303 CG_Lyso_37 N_Lyso_38 1 0.000000e+00 2.165857e-06 ; 0.337263 -2.165857e-06 9.999450e-01 9.937256e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 300 304 CG_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.981562e-05 ; 0.405587 -1.981562e-05 9.580588e-01 6.621557e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 305 CG_Lyso_37 CB_Lyso_38 1 5.479970e-03 6.445097e-05 ; 0.476879 1.164842e-01 2.382415e-01 2.532575e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 306 CG_Lyso_37 OG_Lyso_38 1 0.000000e+00 2.676976e-06 ; 0.343271 -2.676976e-06 6.178415e-03 9.991102e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 300 307 + CG_Lyso_37 C_Lyso_38 1 0.000000e+00 2.978042e-06 ; 0.346333 -2.978042e-06 0.000000e+00 3.166645e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 308 + CG_Lyso_37 O_Lyso_38 1 0.000000e+00 9.995291e-07 ; 0.316215 -9.995291e-07 0.000000e+00 2.239102e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 309 + CG_Lyso_37 N_Lyso_39 1 0.000000e+00 1.581923e-06 ; 0.328548 -1.581923e-06 0.000000e+00 1.412560e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 300 310 + CG_Lyso_37 CA_Lyso_39 1 0.000000e+00 1.681339e-05 ; 0.400072 -1.681339e-05 0.000000e+00 3.344528e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 311 + CG_Lyso_37 CB_Lyso_39 1 0.000000e+00 9.141995e-06 ; 0.380265 -9.141995e-06 0.000000e+00 2.442148e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 312 + CG_Lyso_37 CG_Lyso_39 1 0.000000e+00 2.279357e-05 ; 0.410347 -2.279357e-05 0.000000e+00 5.317475e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 313 + CG_Lyso_37 CD1_Lyso_39 1 0.000000e+00 7.567264e-06 ; 0.374322 -7.567264e-06 0.000000e+00 2.668661e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 314 + CG_Lyso_37 CD2_Lyso_39 1 0.000000e+00 7.567264e-06 ; 0.374322 -7.567264e-06 0.000000e+00 2.668661e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 315 + CG_Lyso_37 C_Lyso_39 1 0.000000e+00 2.150459e-06 ; 0.337063 -2.150459e-06 0.000000e+00 7.651540e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 316 + CG_Lyso_37 O_Lyso_39 1 0.000000e+00 2.725358e-06 ; 0.343784 -2.725358e-06 0.000000e+00 1.799780e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 317 + CG_Lyso_37 CA_Lyso_40 1 0.000000e+00 1.472138e-05 ; 0.395666 -1.472138e-05 0.000000e+00 1.113356e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 319 + CG_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.560180e-05 ; 0.397586 -1.560180e-05 0.000000e+00 1.253908e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 300 320 + CG_Lyso_37 CG_Lyso_40 1 0.000000e+00 3.091954e-06 ; 0.347418 -3.091954e-06 0.000000e+00 7.381407e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 300 321 + CG_Lyso_37 OD1_Lyso_40 1 0.000000e+00 2.105489e-06 ; 0.336470 -2.105489e-06 0.000000e+00 6.138145e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 322 + CG_Lyso_37 ND2_Lyso_40 1 0.000000e+00 4.997091e-06 ; 0.361598 -4.997091e-06 0.000000e+00 1.046524e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 300 323 + CG_Lyso_37 O_Lyso_40 1 0.000000e+00 1.880099e-06 ; 0.333310 -1.880099e-06 0.000000e+00 2.142832e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 300 325 + CG_Lyso_37 CA_Lyso_41 1 0.000000e+00 3.218329e-05 ; 0.422314 -3.218329e-05 0.000000e+00 3.853207e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 300 327 + CG_Lyso_37 CB_Lyso_41 1 0.000000e+00 1.181727e-05 ; 0.388487 -1.181727e-05 0.000000e+00 4.282653e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 328 + CG_Lyso_37 CB_Lyso_42 1 0.000000e+00 1.015802e-05 ; 0.383620 -1.015802e-05 0.000000e+00 1.466672e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 300 333 CD_Lyso_37 O_Lyso_37 1 0.000000e+00 1.229402e-05 ; 0.389769 -1.229402e-05 9.310168e-01 9.878439e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 301 303 CD_Lyso_37 N_Lyso_38 1 0.000000e+00 1.571979e-06 ; 0.328375 -1.571979e-06 9.999792e-01 9.881509e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 301 304 CD_Lyso_37 CA_Lyso_38 1 0.000000e+00 1.152399e-05 ; 0.387674 -1.152399e-05 9.985606e-01 5.488650e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 305 CD_Lyso_37 CB_Lyso_38 1 7.335245e-03 9.264401e-05 ; 0.482578 1.451951e-01 5.357647e-01 3.277804e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 306 CD_Lyso_37 OG_Lyso_38 1 0.000000e+00 6.079996e-06 ; 0.367557 -6.079996e-06 5.754855e-03 9.563580e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 301 307 + CD_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.897869e-05 ; 0.418639 -2.897869e-05 0.000000e+00 1.821212e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 311 + CD_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.381351e-05 ; 0.393573 -1.381351e-05 0.000000e+00 1.614815e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 312 + CD_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.138979e-05 ; 0.387296 -1.138979e-05 0.000000e+00 1.062008e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 301 313 + CD_Lyso_37 CD1_Lyso_39 1 0.000000e+00 1.138553e-05 ; 0.387284 -1.138553e-05 0.000000e+00 3.240552e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 301 314 + CD_Lyso_37 CD2_Lyso_39 1 0.000000e+00 1.138553e-05 ; 0.387284 -1.138553e-05 0.000000e+00 3.240552e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 301 315 + CD_Lyso_37 CB_Lyso_40 1 0.000000e+00 1.497471e-05 ; 0.396229 -1.497471e-05 0.000000e+00 2.825775e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 301 320 + CD_Lyso_37 ND2_Lyso_40 1 0.000000e+00 6.182860e-06 ; 0.368072 -6.182860e-06 0.000000e+00 2.969415e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 301 323 C_Lyso_37 OG_Lyso_38 1 0.000000e+00 3.547101e-06 ; 0.351417 -3.547101e-06 2.383566e-01 7.842439e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 302 307 C_Lyso_37 O_Lyso_38 1 0.000000e+00 3.442170e-06 ; 0.350539 -3.442170e-06 9.959836e-01 8.763801e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 309 C_Lyso_37 N_Lyso_39 1 0.000000e+00 6.684689e-06 ; 0.370473 -6.684689e-06 9.893442e-01 9.575213e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 302 310 C_Lyso_37 CA_Lyso_39 1 0.000000e+00 2.405476e-05 ; 0.412192 -2.405476e-05 7.743297e-01 8.146116e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 311 C_Lyso_37 CB_Lyso_39 1 0.000000e+00 4.526378e-06 ; 0.358629 -4.526378e-06 3.413585e-03 1.886755e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 302 312 - C_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.463715e-05 ; 0.395477 -1.463715e-05 4.734750e-04 2.353730e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 313 - C_Lyso_37 CA_Lyso_41 1 0.000000e+00 1.614926e-05 ; 0.398730 -1.614926e-05 3.050225e-04 1.193937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 327 + C_Lyso_37 CG_Lyso_39 1 0.000000e+00 1.241696e-05 ; 0.390093 -1.241696e-05 4.734750e-04 2.353730e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 313 + C_Lyso_37 CD1_Lyso_39 1 0.000000e+00 3.158979e-06 ; 0.348040 -3.158979e-06 0.000000e+00 2.723125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 302 314 + C_Lyso_37 CD2_Lyso_39 1 0.000000e+00 3.158979e-06 ; 0.348040 -3.158979e-06 0.000000e+00 2.723125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 302 315 + C_Lyso_37 C_Lyso_39 1 0.000000e+00 1.653444e-06 ; 0.329761 -1.653444e-06 0.000000e+00 5.523812e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 302 316 + C_Lyso_37 O_Lyso_39 1 0.000000e+00 5.829256e-07 ; 0.302321 -5.829256e-07 0.000000e+00 4.473571e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 317 + C_Lyso_37 N_Lyso_40 1 0.000000e+00 5.250392e-07 ; 0.299697 -5.250392e-07 0.000000e+00 7.110817e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 302 318 + C_Lyso_37 CA_Lyso_40 1 0.000000e+00 5.044250e-06 ; 0.361882 -5.044250e-06 0.000000e+00 1.034312e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 302 319 + C_Lyso_37 CB_Lyso_40 1 0.000000e+00 2.855729e-06 ; 0.345125 -2.855729e-06 0.000000e+00 8.529015e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 302 320 + C_Lyso_37 CG_Lyso_40 1 0.000000e+00 2.735308e-06 ; 0.343888 -2.735308e-06 0.000000e+00 2.033032e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 302 321 + C_Lyso_37 OD1_Lyso_40 1 0.000000e+00 9.338385e-07 ; 0.314429 -9.338385e-07 0.000000e+00 3.356775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 322 + C_Lyso_37 ND2_Lyso_40 1 0.000000e+00 1.145609e-06 ; 0.319830 -1.145609e-06 0.000000e+00 5.854240e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 302 323 + C_Lyso_37 O_Lyso_40 1 0.000000e+00 8.450204e-07 ; 0.311821 -8.450204e-07 0.000000e+00 1.662432e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 302 325 O_Lyso_37 O_Lyso_37 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 303 O_Lyso_37 CB_Lyso_38 1 0.000000e+00 1.939816e-06 ; 0.334180 -1.939816e-06 1.000000e+00 9.999538e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 306 O_Lyso_37 OG_Lyso_38 1 0.000000e+00 4.746004e-06 ; 0.360048 -4.746004e-06 2.025624e-02 1.611333e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 303 307 @@ -25365,10 +27796,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_37 CA_Lyso_39 1 0.000000e+00 7.026981e-06 ; 0.372018 -7.026981e-06 6.489585e-01 5.305077e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 311 O_Lyso_37 CB_Lyso_39 1 0.000000e+00 1.994450e-05 ; 0.405806 -1.994450e-05 9.391816e-02 1.738316e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 312 O_Lyso_37 CG_Lyso_39 1 0.000000e+00 7.696159e-06 ; 0.374849 -7.696159e-06 2.572827e-03 2.447252e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 313 - O_Lyso_37 O_Lyso_39 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 317 + O_Lyso_37 CD1_Lyso_39 1 0.000000e+00 2.724683e-06 ; 0.343777 -2.724683e-06 0.000000e+00 1.104582e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 303 314 + O_Lyso_37 CD2_Lyso_39 1 0.000000e+00 2.724683e-06 ; 0.343777 -2.724683e-06 0.000000e+00 1.104582e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 303 315 + O_Lyso_37 C_Lyso_39 1 0.000000e+00 5.355562e-07 ; 0.300193 -5.355562e-07 0.000000e+00 3.939688e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 316 + O_Lyso_37 O_Lyso_39 1 0.000000e+00 8.387864e-06 ; 0.377547 -8.387864e-06 0.000000e+00 1.200640e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 317 + O_Lyso_37 N_Lyso_40 1 0.000000e+00 3.905248e-07 ; 0.292396 -3.905248e-07 0.000000e+00 1.075534e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 303 318 + O_Lyso_37 CA_Lyso_40 1 0.000000e+00 2.620685e-06 ; 0.342664 -2.620685e-06 0.000000e+00 1.549339e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 319 + O_Lyso_37 CB_Lyso_40 1 0.000000e+00 2.922284e-06 ; 0.345788 -2.922284e-06 0.000000e+00 1.175789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 303 320 + O_Lyso_37 CG_Lyso_40 1 0.000000e+00 4.132712e-07 ; 0.293778 -4.132712e-07 0.000000e+00 5.792735e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 321 O_Lyso_37 OD1_Lyso_40 1 0.000000e+00 8.947236e-06 ; 0.379584 -8.947236e-06 3.597360e-03 2.147764e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 322 - O_Lyso_37 O_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 325 - O_Lyso_37 CA_Lyso_41 1 0.000000e+00 4.486736e-06 ; 0.358367 -4.486736e-06 1.266980e-03 2.141595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 327 + O_Lyso_37 ND2_Lyso_40 1 0.000000e+00 2.897635e-06 ; 0.345544 -2.897635e-06 0.000000e+00 8.794237e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 303 323 + O_Lyso_37 C_Lyso_40 1 0.000000e+00 8.319618e-07 ; 0.311417 -8.319618e-07 0.000000e+00 1.499252e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 303 324 + O_Lyso_37 O_Lyso_40 1 0.000000e+00 5.978475e-06 ; 0.367042 -5.978475e-06 0.000000e+00 1.200020e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 303 325 + O_Lyso_37 CA_Lyso_41 1 0.000000e+00 4.405081e-06 ; 0.357819 -4.405081e-06 1.266980e-03 2.141595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 303 327 O_Lyso_37 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 330 O_Lyso_37 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 335 O_Lyso_37 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 303 344 @@ -25533,6 +27973,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_37 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 303 1283 O_Lyso_37 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 303 1284 N_Lyso_38 CA_Lyso_39 1 0.000000e+00 1.953520e-05 ; 0.405106 -1.953520e-05 9.999969e-01 9.998822e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 311 + N_Lyso_38 CB_Lyso_39 1 0.000000e+00 3.150268e-06 ; 0.347960 -3.150268e-06 0.000000e+00 2.331342e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 304 312 + N_Lyso_38 CG_Lyso_39 1 0.000000e+00 6.645889e-06 ; 0.370294 -6.645889e-06 0.000000e+00 1.979858e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 313 + N_Lyso_38 CD1_Lyso_39 1 0.000000e+00 1.610712e-06 ; 0.329042 -1.610712e-06 0.000000e+00 1.546838e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 314 + N_Lyso_38 CD2_Lyso_39 1 0.000000e+00 1.610712e-06 ; 0.329042 -1.610712e-06 0.000000e+00 1.546838e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 315 + N_Lyso_38 C_Lyso_39 1 0.000000e+00 9.050599e-07 ; 0.313610 -9.050599e-07 0.000000e+00 5.132321e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 304 316 + N_Lyso_38 O_Lyso_39 1 0.000000e+00 2.307634e-07 ; 0.279853 -2.307634e-07 0.000000e+00 1.936875e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 304 317 + N_Lyso_38 N_Lyso_40 1 0.000000e+00 2.816385e-07 ; 0.284538 -2.816385e-07 0.000000e+00 6.794110e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 304 318 + N_Lyso_38 CA_Lyso_40 1 0.000000e+00 8.654895e-06 ; 0.378534 -8.654895e-06 0.000000e+00 3.661835e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 319 + N_Lyso_38 CB_Lyso_40 1 0.000000e+00 3.822454e-06 ; 0.353613 -3.822454e-06 0.000000e+00 1.869672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 304 320 + N_Lyso_38 OD1_Lyso_40 1 0.000000e+00 4.901285e-07 ; 0.297984 -4.901285e-07 0.000000e+00 1.655615e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 304 322 + N_Lyso_38 ND2_Lyso_40 1 0.000000e+00 1.651410e-06 ; 0.329727 -1.651410e-06 0.000000e+00 2.691432e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 304 323 N_Lyso_38 CA_Lyso_41 1 7.280876e-03 8.008244e-05 ; 0.471584 1.654893e-01 3.480320e-02 2.899025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 304 327 N_Lyso_38 CB_Lyso_41 1 6.169661e-03 3.194777e-05 ; 0.415939 2.978667e-01 4.445223e-01 1.341575e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 304 328 CA_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.229947e-05 ; 0.432044 -4.229947e-05 9.999806e-01 9.999984e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 305 312 @@ -25548,17 +27999,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_38 OD1_Lyso_40 1 0.000000e+00 2.056720e-06 ; 0.335813 -2.056720e-06 3.937295e-02 4.128311e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 322 CA_Lyso_38 ND2_Lyso_40 1 0.000000e+00 1.016867e-04 ; 0.464806 -1.016867e-04 1.485366e-02 6.029212e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 305 323 CA_Lyso_38 C_Lyso_40 1 8.061693e-03 9.660171e-05 ; 0.478365 1.681929e-01 9.186652e-01 3.610552e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 305 324 + CA_Lyso_38 O_Lyso_40 1 0.000000e+00 2.763597e-06 ; 0.344183 -2.763597e-06 0.000000e+00 4.352297e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 325 CA_Lyso_38 N_Lyso_41 1 4.050201e-03 1.641529e-05 ; 0.399296 2.498300e-01 9.959807e-01 8.136335e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 305 326 CA_Lyso_38 CA_Lyso_41 1 6.592396e-03 6.031617e-05 ; 0.457332 1.801328e-01 9.994659e-01 3.121787e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 305 327 CA_Lyso_38 CB_Lyso_41 1 3.229623e-03 1.387400e-05 ; 0.403189 1.879498e-01 9.988119e-01 2.684064e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 305 328 CA_Lyso_38 C_Lyso_41 1 1.403514e-02 2.115635e-04 ; 0.497016 2.327730e-01 1.671262e-01 1.895690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 305 329 + CA_Lyso_38 O_Lyso_41 1 0.000000e+00 4.653574e-06 ; 0.359459 -4.653574e-06 0.000000e+00 3.167595e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 305 330 CA_Lyso_38 N_Lyso_42 1 1.291835e-02 1.346485e-04 ; 0.467375 3.098509e-01 5.598150e-01 2.021900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 305 331 CA_Lyso_38 CA_Lyso_42 1 3.526862e-02 1.115803e-03 ; 0.562384 2.786952e-01 5.410273e-01 2.536130e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 305 332 CA_Lyso_38 CB_Lyso_42 1 1.819832e-02 3.555769e-04 ; 0.518980 2.328462e-01 2.225943e-01 2.521300e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 305 333 CB_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.348901e-05 ; 0.423716 -3.348901e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 311 CB_Lyso_38 CB_Lyso_39 1 0.000000e+00 4.456308e-05 ; 0.433925 -4.456308e-05 4.165721e-01 5.743868e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 312 - CB_Lyso_38 CG_Lyso_39 1 0.000000e+00 3.266475e-05 ; 0.422837 -3.266475e-05 1.405377e-03 3.241527e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 313 + CB_Lyso_38 CG_Lyso_39 1 0.000000e+00 3.254341e-05 ; 0.422706 -3.254341e-05 1.405377e-03 3.241527e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 313 + CB_Lyso_38 CD1_Lyso_39 1 0.000000e+00 1.036893e-05 ; 0.384277 -1.036893e-05 0.000000e+00 3.156339e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 314 + CB_Lyso_38 CD2_Lyso_39 1 0.000000e+00 1.036893e-05 ; 0.384277 -1.036893e-05 0.000000e+00 3.156339e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 315 CB_Lyso_38 C_Lyso_39 1 0.000000e+00 5.062158e-06 ; 0.361988 -5.062158e-06 9.979319e-01 5.885084e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 316 + CB_Lyso_38 O_Lyso_39 1 0.000000e+00 1.970503e-06 ; 0.334617 -1.970503e-06 0.000000e+00 2.432980e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 317 CB_Lyso_38 N_Lyso_40 1 1.250679e-03 3.631223e-06 ; 0.377704 1.076909e-01 9.989744e-01 1.257722e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 318 CB_Lyso_38 CA_Lyso_40 1 2.606677e-03 1.813330e-05 ; 0.436916 9.367798e-02 9.994986e-01 1.647851e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 319 CB_Lyso_38 CB_Lyso_40 1 3.513710e-03 2.352331e-05 ; 0.434132 1.312120e-01 9.854892e-01 7.890726e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 320 @@ -25566,17 +28022,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_38 OD1_Lyso_40 1 0.000000e+00 9.382833e-07 ; 0.314553 -9.382833e-07 4.635430e-02 3.930790e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 322 CB_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.831217e-05 ; 0.417828 -2.831217e-05 5.126862e-02 5.123114e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 306 323 CB_Lyso_38 C_Lyso_40 1 4.330905e-03 2.839502e-05 ; 0.432624 1.651411e-01 9.477070e-01 3.949979e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 324 + CB_Lyso_38 O_Lyso_40 1 0.000000e+00 2.590307e-06 ; 0.342331 -2.590307e-06 0.000000e+00 4.762687e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 325 CB_Lyso_38 N_Lyso_41 1 1.526218e-03 2.444980e-06 ; 0.342066 2.381759e-01 9.884643e-01 1.010490e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 326 CB_Lyso_38 CA_Lyso_41 1 2.768572e-03 1.117547e-05 ; 0.399026 1.714692e-01 9.927767e-01 3.663436e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 327 CB_Lyso_38 CB_Lyso_41 1 9.695835e-04 1.287035e-06 ; 0.331513 1.826082e-01 9.934911e-01 2.958780e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 328 CB_Lyso_38 C_Lyso_41 1 8.166319e-03 8.531275e-05 ; 0.467553 1.954244e-01 1.497781e-01 3.485717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 306 329 + CB_Lyso_38 O_Lyso_41 1 0.000000e+00 2.351074e-06 ; 0.339577 -2.351074e-06 0.000000e+00 4.280075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 306 330 CB_Lyso_38 N_Lyso_42 1 5.191046e-03 4.153319e-05 ; 0.447222 1.622014e-01 3.266944e-02 7.961100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 306 331 - CB_Lyso_38 CA_Lyso_42 1 0.000000e+00 3.927762e-05 ; 0.429384 -3.927762e-05 9.512400e-04 4.414875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 332 + CB_Lyso_38 CA_Lyso_42 1 0.000000e+00 3.725843e-05 ; 0.427499 -3.725843e-05 9.512400e-04 4.414875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 306 332 + CB_Lyso_38 CB_Lyso_42 1 0.000000e+00 1.336851e-05 ; 0.392501 -1.336851e-05 0.000000e+00 4.117292e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 306 333 + CB_Lyso_38 CE_Lyso_43 1 0.000000e+00 1.578263e-05 ; 0.397968 -1.578263e-05 0.000000e+00 1.666820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 306 341 + CB_Lyso_38 NZ_Lyso_43 1 0.000000e+00 6.492285e-06 ; 0.369573 -6.492285e-06 0.000000e+00 1.702187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 306 342 OG_Lyso_38 O_Lyso_38 1 0.000000e+00 1.720425e-06 ; 0.330854 -1.720425e-06 9.796259e-01 6.543553e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 309 OG_Lyso_38 N_Lyso_39 1 0.000000e+00 1.499317e-06 ; 0.327083 -1.499317e-06 9.815021e-01 6.732746e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 310 OG_Lyso_38 CA_Lyso_39 1 0.000000e+00 3.904459e-06 ; 0.354239 -3.904459e-06 9.706841e-01 4.838140e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 311 OG_Lyso_38 CB_Lyso_39 1 0.000000e+00 1.517144e-05 ; 0.396660 -1.517144e-05 3.936064e-02 6.529194e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 307 312 + OG_Lyso_38 CG_Lyso_39 1 0.000000e+00 6.836076e-06 ; 0.371165 -6.836076e-06 0.000000e+00 6.196356e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 313 + OG_Lyso_38 CD1_Lyso_39 1 0.000000e+00 3.175909e-06 ; 0.348195 -3.175909e-06 0.000000e+00 2.153628e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 314 + OG_Lyso_38 CD2_Lyso_39 1 0.000000e+00 3.175909e-06 ; 0.348195 -3.175909e-06 0.000000e+00 2.153628e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 315 OG_Lyso_38 C_Lyso_39 1 8.510224e-04 1.726592e-06 ; 0.355802 1.048654e-01 9.342367e-01 1.241937e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 307 316 + OG_Lyso_38 O_Lyso_39 1 0.000000e+00 6.034559e-07 ; 0.303194 -6.034559e-07 0.000000e+00 9.406953e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 317 OG_Lyso_38 N_Lyso_40 1 3.193018e-04 1.511933e-07 ; 0.279183 1.685816e-01 9.626203e-01 3.755114e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 318 OG_Lyso_38 CA_Lyso_40 1 7.070278e-04 8.286889e-07 ; 0.324708 1.508070e-01 9.694653e-01 5.324054e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 319 OG_Lyso_38 CB_Lyso_40 1 6.320039e-04 5.710180e-07 ; 0.310925 1.748758e-01 9.656535e-01 3.337252e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 307 320 @@ -25584,10 +28049,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_38 OD1_Lyso_40 1 0.000000e+00 2.123053e-07 ; 0.277916 -2.123053e-07 5.483388e-02 2.138191e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 322 OG_Lyso_38 ND2_Lyso_40 1 2.315278e-04 1.776210e-07 ; 0.302563 7.544875e-02 1.056223e-01 2.473048e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 307 323 OG_Lyso_38 C_Lyso_40 1 1.143075e-03 1.570646e-06 ; 0.333427 2.079751e-01 9.425952e-01 1.722991e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 307 324 + OG_Lyso_38 O_Lyso_40 1 0.000000e+00 1.337978e-06 ; 0.323994 -1.337978e-06 0.000000e+00 2.510324e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 325 OG_Lyso_38 N_Lyso_41 1 3.250869e-04 9.621750e-08 ; 0.258152 2.745901e-01 9.611726e-01 4.875950e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 326 OG_Lyso_38 CA_Lyso_41 1 1.460158e-03 2.514938e-06 ; 0.346222 2.119396e-01 9.590885e-01 1.624371e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 327 OG_Lyso_38 CB_Lyso_41 1 7.396996e-04 6.372744e-07 ; 0.308469 2.146468e-01 9.546153e-01 1.534728e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 328 - OG_Lyso_38 N_Lyso_42 1 0.000000e+00 1.374926e-06 ; 0.324731 -1.374926e-06 1.275000e-06 3.236275e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 307 331 + OG_Lyso_38 O_Lyso_41 1 0.000000e+00 3.777090e-07 ; 0.291584 -3.777090e-07 0.000000e+00 1.864060e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 307 330 + OG_Lyso_38 CA_Lyso_42 1 0.000000e+00 5.951108e-06 ; 0.366902 -5.951108e-06 0.000000e+00 1.842127e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 307 332 + OG_Lyso_38 CB_Lyso_42 1 0.000000e+00 2.207363e-06 ; 0.337797 -2.207363e-06 0.000000e+00 2.173077e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 307 333 C_Lyso_38 CG_Lyso_39 1 0.000000e+00 1.596225e-04 ; 0.482604 -1.596225e-04 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 308 313 C_Lyso_38 CD1_Lyso_39 1 0.000000e+00 6.084073e-05 ; 0.445331 -6.084073e-05 2.816421e-02 6.272292e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 314 C_Lyso_38 CD2_Lyso_39 1 0.000000e+00 6.084073e-05 ; 0.445331 -6.084073e-05 2.816421e-02 6.272292e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 315 @@ -25597,8 +28065,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_38 CB_Lyso_40 1 0.000000e+00 1.157070e-05 ; 0.387805 -1.157070e-05 7.438032e-01 1.990130e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 308 320 C_Lyso_38 CG_Lyso_40 1 0.000000e+00 7.351986e-06 ; 0.373422 -7.351986e-06 2.263891e-02 5.808283e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 308 321 C_Lyso_38 OD1_Lyso_40 1 0.000000e+00 4.498267e-07 ; 0.295861 -4.498267e-07 3.032261e-02 4.981590e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 308 322 - C_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.955469e-06 ; 0.346114 -2.955469e-06 3.816275e-04 7.187542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 308 323 + C_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.428029e-06 ; 0.340490 -2.428029e-06 3.816275e-04 7.187542e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 308 323 C_Lyso_38 C_Lyso_40 1 2.756455e-03 1.210307e-05 ; 0.404660 1.569446e-01 9.889155e-01 4.825893e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 308 324 + C_Lyso_38 O_Lyso_40 1 0.000000e+00 5.445945e-07 ; 0.300612 -5.445945e-07 0.000000e+00 3.668550e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 308 325 C_Lyso_38 N_Lyso_41 1 1.367204e-03 2.002885e-06 ; 0.337006 2.333193e-01 9.999978e-01 1.122422e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 308 326 C_Lyso_38 CA_Lyso_41 1 3.506520e-03 1.478844e-05 ; 0.401952 2.078597e-01 9.999934e-01 1.831973e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 308 327 C_Lyso_38 CB_Lyso_41 1 2.716569e-03 8.422785e-06 ; 0.381861 2.190412e-01 9.984807e-01 1.475091e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 308 328 @@ -25618,6 +28087,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_38 CB_Lyso_40 1 0.000000e+00 3.402703e-05 ; 0.424279 -3.402703e-05 1.271935e-02 1.869560e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 309 320 O_Lyso_38 CG_Lyso_40 1 0.000000e+00 8.392740e-06 ; 0.377565 -8.392740e-06 6.091882e-03 1.015908e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 309 321 O_Lyso_38 OD1_Lyso_40 1 0.000000e+00 1.913835e-06 ; 0.333804 -1.913835e-06 3.312480e-02 2.256911e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 309 322 + O_Lyso_38 ND2_Lyso_40 1 0.000000e+00 2.728698e-06 ; 0.343819 -2.728698e-06 0.000000e+00 9.720673e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 309 323 O_Lyso_38 C_Lyso_40 1 1.570602e-03 3.515654e-06 ; 0.361679 1.754147e-01 9.200812e-01 3.146955e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 309 324 O_Lyso_38 O_Lyso_40 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.761352e-01 1.022373e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 309 325 O_Lyso_38 N_Lyso_41 1 4.127566e-04 1.931107e-07 ; 0.278624 2.205575e-01 9.996716e-01 1.434382e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 309 326 @@ -25796,7 +28266,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_39 CB_Lyso_40 1 0.000000e+00 4.965122e-06 ; 0.361405 -4.965122e-06 6.686400e-01 2.251302e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 310 320 N_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.027980e-05 ; 0.384001 -1.027980e-05 5.947480e-03 2.810625e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 310 321 N_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.659470e-06 ; 0.329861 -1.659470e-06 1.544653e-02 2.616197e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 310 322 + N_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.008551e-06 ; 0.316452 -1.008551e-06 0.000000e+00 3.431202e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 310 323 N_Lyso_39 C_Lyso_40 1 2.137138e-03 1.060268e-05 ; 0.412981 1.076935e-01 4.321111e-01 5.440065e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 310 324 + N_Lyso_39 O_Lyso_40 1 0.000000e+00 2.389368e-07 ; 0.280666 -2.389368e-07 0.000000e+00 2.177990e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 310 325 N_Lyso_39 N_Lyso_41 1 3.009846e-03 9.440654e-06 ; 0.382598 2.398979e-01 7.702765e-01 7.617742e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 310 326 N_Lyso_39 CA_Lyso_41 1 1.044469e-02 1.083249e-04 ; 0.466988 2.517692e-01 6.898230e-01 5.428867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 310 327 N_Lyso_39 CB_Lyso_41 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.238195e-03 3.034370e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 310 328 @@ -25813,6 +28285,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.995802e-05 ; 0.405829 -1.995802e-05 9.999847e-01 4.616837e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 311 327 CA_Lyso_39 CB_Lyso_41 1 7.496634e-03 1.385465e-04 ; 0.514188 1.014091e-01 7.375991e-01 1.047966e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 311 328 CA_Lyso_39 C_Lyso_41 1 9.495983e-03 1.117604e-04 ; 0.476934 2.017120e-01 9.586829e-01 1.976848e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 311 329 + CA_Lyso_39 O_Lyso_41 1 0.000000e+00 2.377991e-06 ; 0.339900 -2.377991e-06 0.000000e+00 2.795082e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 311 330 CA_Lyso_39 N_Lyso_42 1 4.068772e-03 1.496785e-05 ; 0.392901 2.765077e-01 9.999949e-01 4.889117e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 311 331 CA_Lyso_39 CA_Lyso_42 1 6.211537e-03 4.445206e-05 ; 0.438984 2.169933e-01 1.000000e+00 1.536714e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 311 332 CA_Lyso_39 CB_Lyso_42 1 2.446067e-03 6.786779e-06 ; 0.374857 2.204008e-01 1.000000e+00 1.439185e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 311 333 @@ -25830,9 +28303,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_39 OD1_Lyso_40 1 0.000000e+00 1.829265e-05 ; 0.402893 -1.829265e-05 1.213085e-01 5.749226e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 322 CB_Lyso_39 ND2_Lyso_40 1 0.000000e+00 7.852371e-05 ; 0.454901 -7.852371e-05 1.111215e-02 5.756161e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 312 323 CB_Lyso_39 C_Lyso_40 1 0.000000e+00 1.069961e-04 ; 0.466782 -1.069961e-04 1.663047e-02 5.403330e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 312 324 + CB_Lyso_39 O_Lyso_40 1 0.000000e+00 1.888482e-06 ; 0.333434 -1.888482e-06 0.000000e+00 2.049103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 325 + CB_Lyso_39 N_Lyso_41 1 0.000000e+00 3.178556e-06 ; 0.348219 -3.178556e-06 0.000000e+00 1.016504e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 312 326 + CB_Lyso_39 CA_Lyso_41 1 0.000000e+00 2.688726e-05 ; 0.416034 -2.688726e-05 0.000000e+00 1.421875e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 327 + CB_Lyso_39 CB_Lyso_41 1 0.000000e+00 9.451815e-06 ; 0.381323 -9.451815e-06 0.000000e+00 6.362028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 312 328 + CB_Lyso_39 C_Lyso_41 1 0.000000e+00 3.383083e-06 ; 0.350033 -3.383083e-06 0.000000e+00 2.262863e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 312 329 + CB_Lyso_39 O_Lyso_41 1 0.000000e+00 2.139583e-06 ; 0.336920 -2.139583e-06 0.000000e+00 3.054179e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 312 330 + CB_Lyso_39 N_Lyso_42 1 0.000000e+00 4.291808e-06 ; 0.357043 -4.291808e-06 0.000000e+00 4.310680e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 312 331 CB_Lyso_39 CA_Lyso_42 1 1.329685e-02 3.062949e-04 ; 0.533415 1.443105e-01 2.781278e-01 1.730795e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 332 CB_Lyso_39 CB_Lyso_42 1 8.554157e-03 9.140967e-05 ; 0.469320 2.001255e-01 7.090372e-01 1.507392e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 312 333 - CB_Lyso_39 CA_Lyso_43 1 0.000000e+00 4.380121e-05 ; 0.433302 -4.380121e-05 1.224575e-04 6.519525e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 312 337 CB_Lyso_39 CG_Lyso_43 1 1.681551e-02 2.188641e-04 ; 0.485003 3.229875e-01 7.208207e-01 9.608075e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 339 CB_Lyso_39 CD_Lyso_43 1 1.347737e-02 1.396305e-04 ; 0.466906 3.252143e-01 7.523784e-01 1.301338e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 340 CB_Lyso_39 CE_Lyso_43 1 8.747615e-03 6.417007e-05 ; 0.440799 2.981171e-01 7.711136e-01 2.487495e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 312 341 @@ -25845,9 +28324,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_39 OD1_Lyso_40 1 1.761045e-03 9.232022e-06 ; 0.416794 8.398163e-02 1.502270e-01 2.984804e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 322 CG_Lyso_39 ND2_Lyso_40 1 0.000000e+00 1.160285e-05 ; 0.387895 -1.160285e-05 5.070325e-03 3.365939e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 313 323 CG_Lyso_39 C_Lyso_40 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.046537e-03 2.251843e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 324 + CG_Lyso_39 O_Lyso_40 1 0.000000e+00 6.056703e-06 ; 0.367440 -6.056703e-06 0.000000e+00 1.528762e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 325 + CG_Lyso_39 N_Lyso_41 1 0.000000e+00 6.462167e-06 ; 0.369429 -6.462167e-06 0.000000e+00 7.422849e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 326 + CG_Lyso_39 CA_Lyso_41 1 0.000000e+00 5.866469e-05 ; 0.443981 -5.866469e-05 0.000000e+00 1.496320e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 327 + CG_Lyso_39 CB_Lyso_41 1 0.000000e+00 2.399740e-05 ; 0.412111 -2.399740e-05 0.000000e+00 7.123625e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 313 328 + CG_Lyso_39 C_Lyso_41 1 0.000000e+00 7.349880e-06 ; 0.373414 -7.349880e-06 0.000000e+00 1.662208e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 329 + CG_Lyso_39 O_Lyso_41 1 0.000000e+00 5.643393e-06 ; 0.365282 -5.643393e-06 0.000000e+00 2.459987e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 330 + CG_Lyso_39 N_Lyso_42 1 0.000000e+00 8.608660e-06 ; 0.378365 -8.608660e-06 0.000000e+00 3.518488e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 331 CG_Lyso_39 CA_Lyso_42 1 2.138306e-02 5.933760e-04 ; 0.550229 1.926414e-01 7.840206e-01 1.924990e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 332 CG_Lyso_39 CB_Lyso_42 1 9.567772e-03 1.088276e-04 ; 0.474229 2.102918e-01 9.389686e-01 1.641527e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 313 333 - CG_Lyso_39 C_Lyso_42 1 0.000000e+00 1.478806e-05 ; 0.395815 -1.478806e-05 6.034800e-04 1.001265e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 313 334 + CG_Lyso_39 O_Lyso_42 1 0.000000e+00 4.228508e-06 ; 0.356601 -4.228508e-06 0.000000e+00 1.621607e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 313 335 CG_Lyso_39 N_Lyso_43 1 1.034187e-02 1.150966e-04 ; 0.472510 2.323143e-01 1.259138e-01 8.891250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 313 336 CG_Lyso_39 CA_Lyso_43 1 3.622803e-02 1.007746e-03 ; 0.550450 3.255955e-01 7.579180e-01 1.438315e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 313 337 CG_Lyso_39 CB_Lyso_43 1 1.955754e-02 2.848457e-04 ; 0.494177 3.357057e-01 9.206882e-01 1.397302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 338 @@ -25855,15 +28341,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_39 CD_Lyso_43 1 3.640241e-03 1.141475e-05 ; 0.382580 2.902242e-01 9.795682e-01 3.678230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 340 CG_Lyso_39 CE_Lyso_43 1 2.007534e-03 3.783570e-06 ; 0.351458 2.662957e-01 9.756953e-01 5.806155e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 341 CG_Lyso_39 NZ_Lyso_43 1 3.158513e-03 9.206439e-06 ; 0.377950 2.709030e-01 8.636221e-01 4.703220e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 313 342 - CG_Lyso_39 CA_Lyso_56 1 0.000000e+00 4.220575e-05 ; 0.431964 -4.220575e-05 1.700125e-04 2.680250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 437 + CG_Lyso_39 CB_Lyso_44 1 0.000000e+00 3.268997e-05 ; 0.422864 -3.268997e-05 0.000000e+00 1.725425e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 313 347 CD1_Lyso_39 C_Lyso_39 1 0.000000e+00 3.101428e-06 ; 0.347507 -3.101428e-06 9.993852e-01 9.528856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 316 CD1_Lyso_39 O_Lyso_39 1 3.060326e-04 2.645718e-07 ; 0.308647 8.849769e-02 9.653838e-01 1.758439e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 317 CD1_Lyso_39 N_Lyso_40 1 0.000000e+00 3.231256e-05 ; 0.422455 -3.231256e-05 6.149775e-01 3.040818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 314 318 CD1_Lyso_39 CA_Lyso_40 1 0.000000e+00 9.957924e-05 ; 0.463996 -9.957924e-05 4.221381e-01 2.517480e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 319 - CD1_Lyso_39 CB_Lyso_40 1 0.000000e+00 8.901208e-06 ; 0.379420 -8.901208e-06 8.250800e-04 3.651168e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 320 - CD1_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.407548e-06 ; 0.340250 -2.407548e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 321 - CD1_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.691847e-06 ; 0.343429 -2.691847e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 322 - CD1_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.814421e-06 ; 0.353551 -3.814421e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 323 + CD1_Lyso_39 CB_Lyso_40 1 0.000000e+00 6.311465e-06 ; 0.368704 -6.311465e-06 8.067500e-06 2.154153e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 320 + CD1_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.109728e-06 ; 0.336526 -2.109728e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 321 + CD1_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.453525e-06 ; 0.340787 -2.453525e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 322 + CD1_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.464671e-06 ; 0.350729 -3.464671e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 323 + CD1_Lyso_39 C_Lyso_40 1 0.000000e+00 3.297201e-06 ; 0.349284 -3.297201e-06 0.000000e+00 2.613545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 324 + CD1_Lyso_39 O_Lyso_40 1 0.000000e+00 2.262410e-06 ; 0.338491 -2.262410e-06 0.000000e+00 5.560183e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 325 + CD1_Lyso_39 N_Lyso_41 1 0.000000e+00 1.416764e-06 ; 0.325543 -1.416764e-06 0.000000e+00 1.239684e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 314 326 + CD1_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.601262e-05 ; 0.398448 -1.601262e-05 0.000000e+00 4.017196e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 327 + CD1_Lyso_39 CB_Lyso_41 1 0.000000e+00 8.902588e-06 ; 0.379425 -8.902588e-06 0.000000e+00 2.462168e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 314 328 + CD1_Lyso_39 C_Lyso_41 1 0.000000e+00 1.842614e-06 ; 0.332751 -1.842614e-06 0.000000e+00 5.826935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 329 + CD1_Lyso_39 O_Lyso_41 1 0.000000e+00 1.677045e-06 ; 0.330151 -1.677045e-06 0.000000e+00 1.145827e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 314 330 CD1_Lyso_39 CA_Lyso_42 1 1.264968e-02 1.826753e-04 ; 0.493477 2.189873e-01 7.536329e-01 1.114524e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 314 332 CD1_Lyso_39 CB_Lyso_42 1 3.569857e-03 1.371043e-05 ; 0.395731 2.323756e-01 9.416776e-01 1.076330e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 314 333 CD1_Lyso_39 C_Lyso_42 1 4.420412e-03 4.001424e-05 ; 0.456519 1.220818e-01 1.509606e-02 8.261875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 314 334 @@ -25874,15 +28367,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_39 CD_Lyso_43 1 4.983839e-03 2.216732e-05 ; 0.405532 2.801269e-01 8.853915e-01 4.037595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 340 CD1_Lyso_39 CE_Lyso_43 1 2.196682e-03 4.526679e-06 ; 0.356727 2.664984e-01 8.819198e-01 5.227682e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 341 CD1_Lyso_39 NZ_Lyso_43 1 1.793999e-03 3.025342e-06 ; 0.345005 2.659561e-01 7.581858e-01 4.541377e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 314 342 - CD1_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.427564e-05 ; 0.394654 -1.427564e-05 3.012325e-04 7.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 314 437 CD2_Lyso_39 C_Lyso_39 1 0.000000e+00 3.101428e-06 ; 0.347507 -3.101428e-06 9.993852e-01 9.528856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 316 CD2_Lyso_39 O_Lyso_39 1 3.060326e-04 2.645718e-07 ; 0.308647 8.849769e-02 9.653838e-01 1.758439e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 317 CD2_Lyso_39 N_Lyso_40 1 0.000000e+00 3.231256e-05 ; 0.422455 -3.231256e-05 6.149775e-01 3.040818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 315 318 CD2_Lyso_39 CA_Lyso_40 1 0.000000e+00 9.957924e-05 ; 0.463996 -9.957924e-05 4.221381e-01 2.517480e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 319 - CD2_Lyso_39 CB_Lyso_40 1 0.000000e+00 8.901208e-06 ; 0.379420 -8.901208e-06 8.250800e-04 3.651168e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 320 - CD2_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.407548e-06 ; 0.340250 -2.407548e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 321 - CD2_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.691847e-06 ; 0.343429 -2.691847e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 322 - CD2_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.814421e-06 ; 0.353551 -3.814421e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 323 + CD2_Lyso_39 CB_Lyso_40 1 0.000000e+00 6.311465e-06 ; 0.368704 -6.311465e-06 8.067500e-06 2.154153e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 320 + CD2_Lyso_39 CG_Lyso_40 1 0.000000e+00 2.109728e-06 ; 0.336526 -2.109728e-06 9.540650e-04 9.700577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 321 + CD2_Lyso_39 OD1_Lyso_40 1 0.000000e+00 2.453525e-06 ; 0.340787 -2.453525e-06 5.109600e-04 7.515512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 322 + CD2_Lyso_39 ND2_Lyso_40 1 0.000000e+00 3.464671e-06 ; 0.350729 -3.464671e-06 8.876875e-04 9.554222e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 323 + CD2_Lyso_39 C_Lyso_40 1 0.000000e+00 3.297201e-06 ; 0.349284 -3.297201e-06 0.000000e+00 2.613545e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 324 + CD2_Lyso_39 O_Lyso_40 1 0.000000e+00 2.262410e-06 ; 0.338491 -2.262410e-06 0.000000e+00 5.560183e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 325 + CD2_Lyso_39 N_Lyso_41 1 0.000000e+00 1.416764e-06 ; 0.325543 -1.416764e-06 0.000000e+00 1.239684e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 315 326 + CD2_Lyso_39 CA_Lyso_41 1 0.000000e+00 1.601262e-05 ; 0.398448 -1.601262e-05 0.000000e+00 4.017196e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 327 + CD2_Lyso_39 CB_Lyso_41 1 0.000000e+00 8.902588e-06 ; 0.379425 -8.902588e-06 0.000000e+00 2.462168e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 315 328 + CD2_Lyso_39 C_Lyso_41 1 0.000000e+00 1.842614e-06 ; 0.332751 -1.842614e-06 0.000000e+00 5.826935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 329 + CD2_Lyso_39 O_Lyso_41 1 0.000000e+00 1.677045e-06 ; 0.330151 -1.677045e-06 0.000000e+00 1.145827e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 315 330 CD2_Lyso_39 CA_Lyso_42 1 1.264968e-02 1.826753e-04 ; 0.493477 2.189873e-01 7.536329e-01 1.114524e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 315 332 CD2_Lyso_39 CB_Lyso_42 1 3.569857e-03 1.371043e-05 ; 0.395731 2.323756e-01 9.416776e-01 1.076330e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 315 333 CD2_Lyso_39 C_Lyso_42 1 4.420412e-03 4.001424e-05 ; 0.456519 1.220818e-01 1.509606e-02 8.261875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 315 334 @@ -25893,7 +28392,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_39 CD_Lyso_43 1 4.983839e-03 2.216732e-05 ; 0.405532 2.801269e-01 8.853915e-01 4.037595e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 340 CD2_Lyso_39 CE_Lyso_43 1 2.196682e-03 4.526679e-06 ; 0.356727 2.664984e-01 8.819198e-01 5.227682e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 341 CD2_Lyso_39 NZ_Lyso_43 1 1.793999e-03 3.025342e-06 ; 0.345005 2.659561e-01 7.581858e-01 4.541377e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 315 342 - CD2_Lyso_39 CA_Lyso_56 1 0.000000e+00 1.427564e-05 ; 0.394654 -1.427564e-05 3.012325e-04 7.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 315 437 C_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.041600e-05 ; 0.384422 -1.041600e-05 8.659874e-01 9.400691e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 316 321 C_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.170133e-06 ; 0.356188 -4.170133e-06 6.300869e-01 4.134562e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 316 322 C_Lyso_39 ND2_Lyso_40 1 0.000000e+00 4.195270e-05 ; 0.431748 -4.195270e-05 6.899389e-02 4.971897e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 316 323 @@ -25902,6 +28400,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_39 CA_Lyso_41 1 0.000000e+00 3.986391e-06 ; 0.354853 -3.986391e-06 1.000000e+00 7.677374e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 316 327 C_Lyso_39 CB_Lyso_41 1 0.000000e+00 1.065823e-05 ; 0.385159 -1.065823e-05 3.649785e-01 1.694096e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 316 328 C_Lyso_39 C_Lyso_41 1 3.006730e-03 1.220737e-05 ; 0.399412 1.851427e-01 9.990342e-01 2.833659e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 316 329 + C_Lyso_39 O_Lyso_41 1 0.000000e+00 4.783108e-07 ; 0.297378 -4.783108e-07 0.000000e+00 2.392788e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 316 330 C_Lyso_39 N_Lyso_42 1 1.445496e-03 2.045045e-06 ; 0.335054 2.554294e-01 1.000000e+00 7.334727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 316 331 C_Lyso_39 CA_Lyso_42 1 3.671461e-03 1.402900e-05 ; 0.395395 2.402101e-01 9.999932e-01 9.830335e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 316 332 C_Lyso_39 CB_Lyso_42 1 2.722022e-03 7.469778e-06 ; 0.374170 2.479793e-01 1.000000e+00 8.465327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 316 333 @@ -25917,7 +28416,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_39 CB_Lyso_40 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999993e-01 9.999223e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 320 O_Lyso_39 CG_Lyso_40 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.734300e-02 3.852749e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 321 O_Lyso_39 OD1_Lyso_40 1 0.000000e+00 4.147065e-05 ; 0.431332 -4.147065e-05 6.142639e-01 5.003282e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 317 322 - O_Lyso_39 ND2_Lyso_40 1 0.000000e+00 2.600944e-06 ; 0.342448 -2.600944e-06 7.201150e-04 2.015793e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 323 + O_Lyso_39 ND2_Lyso_40 1 0.000000e+00 2.513316e-06 ; 0.341471 -2.513316e-06 7.201150e-04 2.015793e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 323 O_Lyso_39 C_Lyso_40 1 0.000000e+00 4.507142e-07 ; 0.295909 -4.507142e-07 1.000000e+00 9.824783e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 324 O_Lyso_39 O_Lyso_40 1 0.000000e+00 2.611293e-06 ; 0.342561 -2.611293e-06 9.999984e-01 8.775855e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 317 325 O_Lyso_39 N_Lyso_41 1 0.000000e+00 1.759693e-06 ; 0.331477 -1.759693e-06 1.000000e+00 6.266253e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 317 326 @@ -25937,7 +28436,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_39 CD_Lyso_43 1 1.905127e-03 2.674102e-06 ; 0.334613 3.393203e-01 9.870052e-01 6.066750e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 340 O_Lyso_39 CE_Lyso_43 1 1.138677e-03 1.029985e-06 ; 0.310984 3.147100e-01 6.146839e-01 8.366075e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 317 341 O_Lyso_39 NZ_Lyso_43 1 3.059613e-04 1.600932e-07 ; 0.283869 1.461841e-01 2.400414e-02 7.271850e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 317 342 - O_Lyso_39 C_Lyso_43 1 0.000000e+00 9.493207e-07 ; 0.314860 -9.493207e-07 5.471925e-04 7.495750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 317 343 O_Lyso_39 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 344 O_Lyso_39 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 317 350 O_Lyso_39 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 317 356 @@ -26104,6 +28602,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_40 CA_Lyso_41 1 0.000000e+00 4.163160e-06 ; 0.356138 -4.163160e-06 9.999892e-01 9.999580e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 318 327 N_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.302788e-06 ; 0.357119 -4.302788e-06 2.670955e-01 1.836062e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 318 328 N_Lyso_40 C_Lyso_41 1 2.557170e-03 1.260154e-05 ; 0.412519 1.297285e-01 4.708694e-01 3.879387e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 318 329 + N_Lyso_40 O_Lyso_41 1 0.000000e+00 2.307781e-07 ; 0.279855 -2.307781e-07 0.000000e+00 1.838475e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 318 330 N_Lyso_40 N_Lyso_42 1 3.174142e-03 1.016264e-05 ; 0.383911 2.478484e-01 7.643054e-01 6.486412e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 318 331 N_Lyso_40 CA_Lyso_42 1 1.110706e-02 1.150193e-04 ; 0.466869 2.681438e-01 7.269869e-01 4.175000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 318 332 N_Lyso_40 CB_Lyso_42 1 3.042415e-03 2.157404e-05 ; 0.438314 1.072619e-01 1.881671e-02 2.388685e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 318 333 @@ -26121,6 +28620,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_40 CA_Lyso_42 1 0.000000e+00 2.638727e-05 ; 0.415384 -2.638727e-05 1.000000e+00 4.417238e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 319 332 CA_Lyso_40 CB_Lyso_42 1 6.325538e-03 1.197984e-04 ; 0.516288 8.349950e-02 5.919482e-01 1.187082e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 319 333 CA_Lyso_40 C_Lyso_42 1 9.735662e-03 1.243309e-04 ; 0.483469 1.905864e-01 8.462060e-01 2.161480e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 319 334 + CA_Lyso_40 O_Lyso_42 1 0.000000e+00 2.499775e-06 ; 0.341317 -2.499775e-06 0.000000e+00 3.093798e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 319 335 CA_Lyso_40 N_Lyso_43 1 5.058973e-03 2.120953e-05 ; 0.401555 3.016710e-01 9.999776e-01 3.012550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 319 336 CA_Lyso_40 CA_Lyso_43 1 7.737550e-03 6.079863e-05 ; 0.445877 2.461802e-01 1.000000e+00 8.763530e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 319 337 CA_Lyso_40 CB_Lyso_43 1 3.088203e-03 9.272831e-06 ; 0.379826 2.571221e-01 9.999948e-01 7.099630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 319 338 @@ -26136,25 +28636,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.940543e-05 ; 0.419150 -2.940543e-05 1.000000e+00 9.999987e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 327 CB_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.811887e-05 ; 0.402573 -1.811887e-05 7.408413e-01 3.571446e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 320 328 CB_Lyso_40 C_Lyso_41 1 0.000000e+00 8.581247e-05 ; 0.458278 -8.581247e-05 3.550630e-02 5.393595e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 320 329 + CB_Lyso_40 O_Lyso_41 1 0.000000e+00 1.960257e-06 ; 0.334472 -1.960257e-06 0.000000e+00 2.270585e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 330 + CB_Lyso_40 N_Lyso_42 1 0.000000e+00 3.344660e-06 ; 0.349700 -3.344660e-06 0.000000e+00 1.232690e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 320 331 + CB_Lyso_40 CA_Lyso_42 1 0.000000e+00 2.765183e-05 ; 0.417007 -2.765183e-05 0.000000e+00 1.479377e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 332 + CB_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.020033e-05 ; 0.383752 -1.020033e-05 0.000000e+00 7.212130e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 320 333 + CB_Lyso_40 C_Lyso_42 1 0.000000e+00 3.502172e-06 ; 0.351044 -3.502172e-06 0.000000e+00 2.230643e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 320 334 + CB_Lyso_40 O_Lyso_42 1 0.000000e+00 2.740469e-06 ; 0.343942 -2.740469e-06 0.000000e+00 3.040051e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 335 + CB_Lyso_40 N_Lyso_43 1 0.000000e+00 4.082815e-06 ; 0.355560 -4.082815e-06 0.000000e+00 2.971717e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 320 336 CB_Lyso_40 CA_Lyso_43 1 1.119655e-02 2.558560e-04 ; 0.532703 1.224935e-01 1.291336e-01 1.222826e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 337 CB_Lyso_40 CB_Lyso_43 1 1.042762e-02 1.214719e-04 ; 0.476119 2.237869e-01 6.447796e-01 8.694218e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 338 CB_Lyso_40 CG_Lyso_43 1 7.851896e-03 1.142946e-04 ; 0.494131 1.348538e-01 1.245551e-01 9.298047e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 339 CB_Lyso_40 CD_Lyso_43 1 8.288437e-03 8.523719e-05 ; 0.466329 2.014912e-01 3.903145e-01 8.082733e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 340 CB_Lyso_40 CE_Lyso_43 1 3.529008e-03 2.078627e-05 ; 0.424966 1.497851e-01 1.532133e-01 8.581167e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 320 341 CB_Lyso_40 NZ_Lyso_43 1 2.503885e-03 1.457998e-05 ; 0.424154 1.075008e-01 5.071954e-02 6.409057e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 320 342 - CB_Lyso_40 CA_Lyso_44 1 0.000000e+00 4.911669e-05 ; 0.437457 -4.911669e-05 5.941000e-05 2.085665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 346 + CB_Lyso_40 O_Lyso_43 1 0.000000e+00 2.074552e-06 ; 0.336055 -2.074552e-06 0.000000e+00 1.744422e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 320 344 + CB_Lyso_40 CA_Lyso_44 1 0.000000e+00 3.361199e-05 ; 0.423846 -3.361199e-05 5.941000e-05 2.085665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 320 346 CB_Lyso_40 OG_Lyso_44 1 2.344103e-03 1.581018e-05 ; 0.434670 8.688732e-02 1.114834e-02 2.094572e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 320 348 CG_Lyso_40 O_Lyso_40 1 0.000000e+00 1.119571e-06 ; 0.319218 -1.119571e-06 7.192559e-01 7.183690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 325 CG_Lyso_40 N_Lyso_41 1 0.000000e+00 2.887706e-06 ; 0.345445 -2.887706e-06 7.367069e-01 7.965144e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 321 326 CG_Lyso_40 CA_Lyso_41 1 0.000000e+00 2.109463e-05 ; 0.407707 -2.109463e-05 3.096079e-01 4.554997e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 327 CG_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.182866e-05 ; 0.388518 -1.182866e-05 2.673936e-02 4.467837e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 321 328 + CG_Lyso_40 C_Lyso_41 1 0.000000e+00 2.064441e-06 ; 0.335918 -2.064441e-06 0.000000e+00 1.341988e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 321 329 + CG_Lyso_40 O_Lyso_41 1 0.000000e+00 8.409956e-07 ; 0.311697 -8.409956e-07 0.000000e+00 1.032668e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 330 + CG_Lyso_40 N_Lyso_42 1 0.000000e+00 1.040236e-06 ; 0.317269 -1.040236e-06 0.000000e+00 3.602197e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 321 331 + CG_Lyso_40 CA_Lyso_42 1 0.000000e+00 9.230387e-06 ; 0.380570 -9.230387e-06 0.000000e+00 5.231476e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 332 + CG_Lyso_40 CB_Lyso_42 1 0.000000e+00 3.689622e-06 ; 0.352573 -3.689622e-06 0.000000e+00 3.644052e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 321 333 + CG_Lyso_40 C_Lyso_42 1 0.000000e+00 3.074681e-06 ; 0.347256 -3.074681e-06 0.000000e+00 4.777785e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 321 334 + CG_Lyso_40 O_Lyso_42 1 0.000000e+00 5.387202e-07 ; 0.300340 -5.387202e-07 0.000000e+00 1.116997e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 321 335 CG_Lyso_40 CA_Lyso_43 1 0.000000e+00 1.397537e-05 ; 0.393955 -1.397537e-05 2.034097e-03 3.231595e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 337 CG_Lyso_40 CB_Lyso_43 1 4.760825e-03 3.619963e-05 ; 0.443442 1.565310e-01 8.217683e-02 4.042262e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 338 CG_Lyso_40 CG_Lyso_43 1 2.559986e-03 2.320108e-05 ; 0.456610 7.061666e-02 1.539630e-02 3.956170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 339 CG_Lyso_40 CD_Lyso_43 1 4.988888e-03 2.884852e-05 ; 0.423662 2.156870e-01 2.641887e-01 4.163165e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 340 CG_Lyso_40 CE_Lyso_43 1 1.936717e-03 5.625214e-06 ; 0.377728 1.666990e-01 1.270586e-01 5.139310e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 341 CG_Lyso_40 NZ_Lyso_43 1 1.066130e-03 1.906224e-06 ; 0.348386 1.490687e-01 7.523493e-02 4.272252e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 321 342 - CG_Lyso_40 CA_Lyso_44 1 0.000000e+00 1.350431e-05 ; 0.392831 -1.350431e-05 1.148505e-03 8.843950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 321 346 CG_Lyso_40 CB_Lyso_44 1 4.988641e-03 4.544103e-05 ; 0.456995 1.369167e-01 2.277750e-02 1.634170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 321 347 CG_Lyso_40 OG_Lyso_44 1 1.866809e-03 4.962061e-06 ; 0.372186 1.755810e-01 4.797764e-02 1.635737e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 321 348 OD1_Lyso_40 OD1_Lyso_40 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 322 @@ -26163,21 +28677,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_40 N_Lyso_41 1 0.000000e+00 5.802853e-07 ; 0.302206 -5.802853e-07 1.642906e-01 2.856653e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 326 OD1_Lyso_40 CA_Lyso_41 1 0.000000e+00 5.472480e-06 ; 0.364347 -5.472480e-06 1.465866e-01 2.413602e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 322 327 OD1_Lyso_40 CB_Lyso_41 1 0.000000e+00 4.007166e-06 ; 0.355007 -4.007166e-06 3.549789e-02 3.188794e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 322 328 - OD1_Lyso_40 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 330 - OD1_Lyso_40 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 335 + OD1_Lyso_40 C_Lyso_41 1 0.000000e+00 7.069425e-07 ; 0.307219 -7.069425e-07 0.000000e+00 7.710508e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 329 + OD1_Lyso_40 O_Lyso_41 1 0.000000e+00 1.072575e-05 ; 0.385362 -1.072575e-05 0.000000e+00 1.829283e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 330 + OD1_Lyso_40 N_Lyso_42 1 0.000000e+00 7.250037e-07 ; 0.307866 -7.250037e-07 0.000000e+00 2.927810e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 331 + OD1_Lyso_40 CA_Lyso_42 1 0.000000e+00 4.556059e-06 ; 0.358825 -4.556059e-06 0.000000e+00 4.320169e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 322 332 + OD1_Lyso_40 CB_Lyso_42 1 0.000000e+00 4.381725e-06 ; 0.357660 -4.381725e-06 0.000000e+00 3.267999e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 322 333 + OD1_Lyso_40 C_Lyso_42 1 0.000000e+00 3.004117e-07 ; 0.286073 -3.004117e-07 0.000000e+00 5.775357e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 334 + OD1_Lyso_40 O_Lyso_42 1 0.000000e+00 8.934981e-06 ; 0.379540 -8.934981e-06 0.000000e+00 2.721362e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 335 OD1_Lyso_40 CB_Lyso_43 1 1.693939e-03 3.822717e-06 ; 0.362170 1.876565e-01 1.177849e-01 3.183097e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 338 OD1_Lyso_40 CG_Lyso_43 1 2.874957e-03 1.272646e-05 ; 0.405209 1.623661e-01 7.281478e-02 3.201332e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 339 OD1_Lyso_40 CD_Lyso_43 1 1.551020e-03 2.392329e-06 ; 0.339913 2.513933e-01 4.158411e-01 3.296405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 340 OD1_Lyso_40 CE_Lyso_43 1 5.473232e-04 3.518346e-07 ; 0.293776 2.128576e-01 2.345556e-01 3.903017e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 341 OD1_Lyso_40 NZ_Lyso_43 1 1.882035e-04 4.379796e-08 ; 0.248011 2.021815e-01 1.866310e-01 3.813807e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 322 342 - OD1_Lyso_40 C_Lyso_43 1 0.000000e+00 1.632829e-06 ; 0.329416 -1.632829e-06 2.452500e-06 3.329575e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 322 343 - OD1_Lyso_40 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 344 - OD1_Lyso_40 N_Lyso_44 1 0.000000e+00 8.098242e-07 ; 0.310718 -8.098242e-07 1.605500e-05 5.601500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 322 345 + OD1_Lyso_40 O_Lyso_43 1 0.000000e+00 3.261711e-06 ; 0.348969 -3.261711e-06 0.000000e+00 2.549767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 322 344 OD1_Lyso_40 CB_Lyso_44 1 2.076522e-03 7.834712e-06 ; 0.394561 1.375911e-01 2.034577e-02 1.336457e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 322 347 OD1_Lyso_40 OG_Lyso_44 1 6.269733e-04 5.545035e-07 ; 0.309820 1.772286e-01 4.362385e-02 1.434730e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 322 348 OD1_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 350 - OD1_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 356 - OD1_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 357 + OD1_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.438116e-06 ; 0.340608 -2.438116e-06 0.000000e+00 1.478825e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 322 356 + OD1_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.438116e-06 ; 0.340608 -2.438116e-06 0.000000e+00 1.478825e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 322 357 OD1_Lyso_40 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 359 OD1_Lyso_40 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 322 367 OD1_Lyso_40 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 322 372 @@ -26340,13 +28857,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_40 N_Lyso_41 1 0.000000e+00 1.920484e-06 ; 0.333901 -1.920484e-06 1.844597e-01 3.841474e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 326 ND2_Lyso_40 CA_Lyso_41 1 0.000000e+00 1.834916e-05 ; 0.402997 -1.834916e-05 1.538436e-01 2.891730e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 327 ND2_Lyso_40 CB_Lyso_41 1 0.000000e+00 1.209774e-05 ; 0.389247 -1.209774e-05 1.390740e-02 3.662694e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 323 328 + ND2_Lyso_40 C_Lyso_41 1 0.000000e+00 2.442115e-06 ; 0.340654 -2.442115e-06 0.000000e+00 9.954322e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 323 329 + ND2_Lyso_40 O_Lyso_41 1 0.000000e+00 2.271889e-06 ; 0.338609 -2.271889e-06 0.000000e+00 8.947194e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 323 330 + ND2_Lyso_40 N_Lyso_42 1 0.000000e+00 1.380455e-06 ; 0.324839 -1.380455e-06 0.000000e+00 3.438639e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 331 + ND2_Lyso_40 CA_Lyso_42 1 0.000000e+00 1.233648e-05 ; 0.389881 -1.233648e-05 0.000000e+00 6.488268e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 332 + ND2_Lyso_40 CB_Lyso_42 1 0.000000e+00 7.959225e-06 ; 0.375900 -7.959225e-06 0.000000e+00 4.541496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 323 333 + ND2_Lyso_40 C_Lyso_42 1 0.000000e+00 1.484462e-06 ; 0.326812 -1.484462e-06 0.000000e+00 8.849010e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 323 334 + ND2_Lyso_40 O_Lyso_42 1 0.000000e+00 2.050482e-06 ; 0.335728 -2.050482e-06 0.000000e+00 1.371784e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 323 335 + ND2_Lyso_40 N_Lyso_43 1 0.000000e+00 1.531340e-06 ; 0.327659 -1.531340e-06 0.000000e+00 1.598322e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 336 ND2_Lyso_40 CA_Lyso_43 1 0.000000e+00 5.696765e-06 ; 0.365569 -5.696765e-06 1.774405e-03 6.644952e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 337 ND2_Lyso_40 CB_Lyso_43 1 1.579376e-03 7.286669e-06 ; 0.408013 8.558197e-02 2.907259e-02 5.601155e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 338 ND2_Lyso_40 CG_Lyso_43 1 0.000000e+00 5.572427e-05 ; 0.442083 -5.572427e-05 1.371062e-02 7.058450e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 339 ND2_Lyso_40 CD_Lyso_43 1 7.213002e-04 1.422685e-06 ; 0.354132 9.142464e-02 4.133369e-02 7.116575e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 340 ND2_Lyso_40 CE_Lyso_43 1 1.075323e-03 3.226062e-06 ; 0.379771 8.960772e-02 4.964716e-02 8.852077e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 341 ND2_Lyso_40 NZ_Lyso_43 1 7.882235e-04 1.546419e-06 ; 0.353818 1.004411e-01 4.582882e-02 6.633685e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 323 342 - ND2_Lyso_40 N_Lyso_44 1 0.000000e+00 1.852241e-06 ; 0.332896 -1.852241e-06 3.226500e-04 4.202600e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 323 345 ND2_Lyso_40 CA_Lyso_44 1 0.000000e+00 2.453544e-04 ; 0.500207 -2.453544e-04 6.676442e-03 2.391302e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 323 346 ND2_Lyso_40 CB_Lyso_44 1 3.793057e-03 2.839308e-05 ; 0.442287 1.266795e-01 4.871897e-02 4.256388e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 323 347 ND2_Lyso_40 OG_Lyso_44 1 9.148148e-04 1.327538e-06 ; 0.336475 1.576011e-01 6.268684e-02 3.020705e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 323 348 @@ -26355,13 +28879,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_40 CA_Lyso_42 1 0.000000e+00 5.351579e-06 ; 0.363669 -5.351579e-06 9.999811e-01 7.472582e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 332 C_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.147968e-05 ; 0.387550 -1.147968e-05 2.262663e-01 1.677526e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 324 333 C_Lyso_40 C_Lyso_42 1 3.320521e-03 1.545181e-05 ; 0.408597 1.783911e-01 9.801667e-01 3.165854e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 324 334 + C_Lyso_40 O_Lyso_42 1 0.000000e+00 5.058518e-07 ; 0.298769 -5.058518e-07 0.000000e+00 2.875258e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 324 335 C_Lyso_40 N_Lyso_43 1 1.834113e-03 2.990304e-06 ; 0.343069 2.812398e-01 1.000000e+00 4.463620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 324 336 C_Lyso_40 CA_Lyso_43 1 4.652229e-03 1.968882e-05 ; 0.402186 2.748163e-01 9.999998e-01 5.050892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 337 C_Lyso_40 CB_Lyso_43 1 3.490677e-03 1.010447e-05 ; 0.377515 3.014713e-01 9.995903e-01 3.022975e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 338 C_Lyso_40 CG_Lyso_43 1 8.858395e-03 7.378646e-05 ; 0.450233 2.658725e-01 7.145804e-01 4.287082e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 339 C_Lyso_40 CD_Lyso_43 1 8.618200e-03 7.550804e-05 ; 0.454042 2.459121e-01 2.311375e-01 2.036055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 340 C_Lyso_40 CE_Lyso_43 1 5.062367e-03 3.195030e-05 ; 0.429886 2.005268e-01 1.020458e-01 2.152775e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 324 341 - C_Lyso_40 NZ_Lyso_43 1 0.000000e+00 2.868869e-06 ; 0.345257 -2.868869e-06 1.257372e-03 2.491595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 324 342 + C_Lyso_40 NZ_Lyso_43 1 0.000000e+00 2.814784e-06 ; 0.344710 -2.814784e-06 1.257372e-03 2.491595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 324 342 C_Lyso_40 C_Lyso_43 1 7.714571e-03 4.575787e-05 ; 0.425460 3.251605e-01 7.515996e-01 3.245500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 324 343 C_Lyso_40 N_Lyso_44 1 3.158715e-03 7.338608e-06 ; 0.363929 3.398969e-01 9.980189e-01 7.969000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 324 345 C_Lyso_40 CA_Lyso_44 1 1.083627e-02 8.640841e-05 ; 0.446971 3.397377e-01 9.949651e-01 3.512450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 324 346 @@ -26373,7 +28898,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_40 O_Lyso_41 1 0.000000e+00 2.115825e-06 ; 0.336607 -2.115825e-06 1.000000e+00 8.649922e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 330 O_Lyso_40 N_Lyso_42 1 0.000000e+00 3.066273e-06 ; 0.347177 -3.066273e-06 9.990411e-01 5.980671e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 331 O_Lyso_40 CA_Lyso_42 1 0.000000e+00 6.422165e-06 ; 0.369238 -6.422165e-06 9.968453e-01 4.630539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 325 332 - O_Lyso_40 CB_Lyso_42 1 0.000000e+00 2.083871e-06 ; 0.336181 -2.083871e-06 2.157900e-04 1.703484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 325 333 + O_Lyso_40 CB_Lyso_42 1 0.000000e+00 1.647395e-06 ; 0.329660 -1.647395e-06 2.157900e-04 1.703484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 325 333 O_Lyso_40 C_Lyso_42 1 1.735740e-03 3.904290e-06 ; 0.361973 1.929156e-01 8.797617e-01 2.148695e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 334 O_Lyso_40 O_Lyso_42 1 1.867906e-03 1.188001e-05 ; 0.430438 7.342316e-02 3.316158e-01 8.073092e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 335 O_Lyso_40 N_Lyso_43 1 5.883599e-04 3.288595e-07 ; 0.287008 2.631575e-01 9.984646e-01 6.311505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 336 @@ -26382,13 +28907,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_40 CG_Lyso_43 1 4.368356e-03 2.109900e-05 ; 0.411141 2.261071e-01 5.154293e-01 6.646580e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 339 O_Lyso_40 CD_Lyso_43 1 2.799513e-03 1.502483e-05 ; 0.418428 1.304054e-01 4.700349e-02 3.822397e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 340 O_Lyso_40 CE_Lyso_43 1 1.805206e-03 7.112464e-06 ; 0.397419 1.145443e-01 3.902822e-02 4.306605e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 341 + O_Lyso_40 NZ_Lyso_43 1 0.000000e+00 9.546665e-07 ; 0.315008 -9.546665e-07 0.000000e+00 3.972035e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 325 342 O_Lyso_40 C_Lyso_43 1 1.831315e-03 2.466833e-06 ; 0.332325 3.398806e-01 9.977060e-01 1.059085e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 343 O_Lyso_40 O_Lyso_43 1 6.155674e-03 4.063543e-05 ; 0.433117 2.331237e-01 5.332125e-01 6.007480e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 325 344 O_Lyso_40 N_Lyso_44 1 3.809690e-04 1.067186e-07 ; 0.255795 3.400000e-01 1.000000e+00 3.006150e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 325 345 O_Lyso_40 CA_Lyso_44 1 2.061601e-03 3.125152e-06 ; 0.338931 3.399995e-01 9.999896e-01 1.096692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 325 346 O_Lyso_40 CB_Lyso_44 1 1.067074e-03 8.372402e-07 ; 0.303698 3.400000e-01 1.000000e+00 1.394392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 325 347 O_Lyso_40 OG_Lyso_44 1 3.730828e-04 1.038191e-07 ; 0.255512 3.351761e-01 9.113539e-01 8.419925e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 325 348 - O_Lyso_40 C_Lyso_44 1 0.000000e+00 8.771573e-07 ; 0.312793 -8.771573e-07 9.684850e-04 5.004750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 325 349 O_Lyso_40 O_Lyso_44 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 325 350 O_Lyso_40 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 325 356 O_Lyso_40 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 325 357 @@ -26552,9 +29077,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_41 CA_Lyso_42 1 0.000000e+00 4.818399e-06 ; 0.360503 -4.818399e-06 9.999958e-01 9.999386e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 332 N_Lyso_41 CB_Lyso_42 1 0.000000e+00 4.599351e-06 ; 0.359108 -4.599351e-06 2.882800e-01 2.017979e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 326 333 N_Lyso_41 C_Lyso_42 1 2.354827e-03 1.184847e-05 ; 0.413953 1.170027e-01 3.472475e-01 3.654695e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 326 334 + N_Lyso_41 O_Lyso_42 1 0.000000e+00 2.243941e-07 ; 0.279201 -2.243941e-07 0.000000e+00 1.773290e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 326 335 N_Lyso_41 N_Lyso_43 1 3.442840e-03 1.127250e-05 ; 0.385346 2.628774e-01 6.778574e-01 4.308035e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 326 336 N_Lyso_41 CA_Lyso_43 1 1.263618e-02 1.318144e-04 ; 0.467439 3.028369e-01 6.601119e-01 1.944545e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 337 N_Lyso_41 CB_Lyso_43 1 6.183793e-03 4.802405e-05 ; 0.445007 1.990633e-01 6.640421e-02 5.237775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 338 + N_Lyso_41 CG_Lyso_43 1 0.000000e+00 3.705187e-06 ; 0.352696 -3.705187e-06 0.000000e+00 1.517490e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 339 + N_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.561050e-06 ; 0.328184 -1.561050e-06 0.000000e+00 1.818292e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 326 342 N_Lyso_41 N_Lyso_44 1 2.243580e-03 8.920801e-06 ; 0.398025 1.410650e-01 2.175231e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 326 345 N_Lyso_41 CA_Lyso_44 1 1.091905e-02 1.251850e-04 ; 0.474855 2.380988e-01 1.407391e-01 2.411125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 326 346 N_Lyso_41 CB_Lyso_44 1 7.858005e-03 5.130458e-05 ; 0.432322 3.008905e-01 4.711543e-01 9.522500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 326 347 @@ -26565,35 +29093,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_41 N_Lyso_43 1 0.000000e+00 5.772711e-06 ; 0.365972 -5.772711e-06 1.000000e+00 4.422325e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 336 CA_Lyso_41 CA_Lyso_43 1 0.000000e+00 2.886055e-05 ; 0.418497 -2.886055e-05 1.000000e+00 4.293803e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 337 CA_Lyso_41 CB_Lyso_43 1 7.524651e-03 1.473485e-04 ; 0.519170 9.606543e-02 8.573585e-01 1.350039e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 338 - CA_Lyso_41 CG_Lyso_43 1 0.000000e+00 4.603811e-05 ; 0.435104 -4.603811e-05 2.882000e-05 1.335781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 339 + CA_Lyso_41 CG_Lyso_43 1 0.000000e+00 2.701583e-05 ; 0.416199 -2.701583e-05 2.882000e-05 1.335781e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 339 + CA_Lyso_41 CD_Lyso_43 1 0.000000e+00 2.019092e-05 ; 0.406222 -2.019092e-05 0.000000e+00 4.561665e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 340 + CA_Lyso_41 CE_Lyso_43 1 0.000000e+00 2.143753e-05 ; 0.408255 -2.143753e-05 0.000000e+00 4.440880e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 341 + CA_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.237288e-05 ; 0.389977 -1.237288e-05 0.000000e+00 2.876253e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 327 342 CA_Lyso_41 C_Lyso_43 1 7.985157e-03 1.023767e-04 ; 0.483786 1.557061e-01 8.270662e-01 4.133409e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 327 343 + CA_Lyso_41 O_Lyso_43 1 0.000000e+00 2.911385e-06 ; 0.345681 -2.911385e-06 0.000000e+00 4.421474e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 327 344 CA_Lyso_41 N_Lyso_44 1 4.253074e-03 1.828103e-05 ; 0.403227 2.473691e-01 9.997765e-01 8.563407e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 345 CA_Lyso_41 CA_Lyso_44 1 6.423017e-03 5.593601e-05 ; 0.453585 1.843855e-01 9.999871e-01 2.877995e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 346 CA_Lyso_41 CB_Lyso_44 1 2.912664e-03 1.118852e-05 ; 0.395743 1.895606e-01 9.999996e-01 2.605238e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 347 CA_Lyso_41 OG_Lyso_44 1 8.570297e-04 8.419210e-07 ; 0.315292 2.181024e-01 9.074914e-01 1.365108e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 327 348 CA_Lyso_41 C_Lyso_44 1 1.643592e-02 2.329270e-04 ; 0.491931 2.899401e-01 4.560719e-01 1.721915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 327 349 + CA_Lyso_41 O_Lyso_44 1 0.000000e+00 4.634281e-06 ; 0.359334 -4.634281e-06 0.000000e+00 3.072780e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 327 350 CA_Lyso_41 N_Lyso_45 1 1.198819e-02 1.083348e-04 ; 0.456390 3.316494e-01 8.515578e-01 7.048250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 327 351 CA_Lyso_41 CA_Lyso_45 1 3.664302e-02 1.008322e-03 ; 0.549458 3.329073e-01 8.724210e-01 1.281965e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 327 352 CA_Lyso_41 CB_Lyso_45 1 2.439840e-02 4.565700e-04 ; 0.515258 3.259533e-01 7.631544e-01 9.794175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 353 CA_Lyso_41 CG_Lyso_45 1 1.421303e-02 1.659312e-04 ; 0.476292 3.043586e-01 8.368450e-01 2.394025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 327 354 - CA_Lyso_41 OE1_Lyso_45 1 0.000000e+00 3.452665e-06 ; 0.350628 -3.452665e-06 1.208332e-03 1.148397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 327 356 - CA_Lyso_41 OE2_Lyso_45 1 0.000000e+00 3.452665e-06 ; 0.350628 -3.452665e-06 1.208332e-03 1.148397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 327 357 CB_Lyso_41 CA_Lyso_42 1 0.000000e+00 2.399875e-05 ; 0.412112 -2.399875e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 332 CB_Lyso_41 CB_Lyso_42 1 0.000000e+00 1.394219e-05 ; 0.393877 -1.394219e-05 5.786544e-01 2.683917e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 333 CB_Lyso_41 C_Lyso_42 1 0.000000e+00 4.371733e-06 ; 0.357592 -4.371733e-06 2.132057e-03 4.880088e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 334 + CB_Lyso_41 O_Lyso_42 1 0.000000e+00 1.484185e-06 ; 0.326806 -1.484185e-06 0.000000e+00 2.278986e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 335 + CB_Lyso_41 N_Lyso_43 1 0.000000e+00 2.589584e-06 ; 0.342323 -2.589584e-06 0.000000e+00 1.376762e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 328 336 + CB_Lyso_41 CA_Lyso_43 1 0.000000e+00 2.065731e-05 ; 0.406995 -2.065731e-05 0.000000e+00 1.438643e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 337 + CB_Lyso_41 CB_Lyso_43 1 0.000000e+00 9.714609e-06 ; 0.382195 -9.714609e-06 0.000000e+00 7.192094e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 338 + CB_Lyso_41 CG_Lyso_43 1 0.000000e+00 1.356816e-05 ; 0.392986 -1.356816e-05 0.000000e+00 7.482311e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 339 + CB_Lyso_41 CD_Lyso_43 1 0.000000e+00 9.607817e-06 ; 0.381843 -9.607817e-06 0.000000e+00 4.108104e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 340 + CB_Lyso_41 CE_Lyso_43 1 0.000000e+00 1.392804e-05 ; 0.393844 -1.392804e-05 0.000000e+00 4.454118e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 341 + CB_Lyso_41 NZ_Lyso_43 1 0.000000e+00 8.189871e-06 ; 0.376796 -8.189871e-06 0.000000e+00 2.815111e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 328 342 + CB_Lyso_41 C_Lyso_43 1 0.000000e+00 3.069674e-06 ; 0.347209 -3.069674e-06 0.000000e+00 3.472616e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 343 + CB_Lyso_41 O_Lyso_43 1 0.000000e+00 2.440484e-06 ; 0.340635 -2.440484e-06 0.000000e+00 4.512890e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 344 + CB_Lyso_41 N_Lyso_44 1 0.000000e+00 1.113292e-06 ; 0.319069 -1.113292e-06 0.000000e+00 8.537647e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 328 345 CB_Lyso_41 CA_Lyso_44 1 0.000000e+00 1.929628e-04 ; 0.490293 -1.929628e-04 1.422703e-02 3.058652e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 346 CB_Lyso_41 CB_Lyso_44 1 5.693824e-03 6.846620e-05 ; 0.478643 1.183782e-01 2.552096e-01 2.615854e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 347 CB_Lyso_41 OG_Lyso_44 1 2.341351e-03 9.233301e-06 ; 0.397480 1.484281e-01 2.671657e-01 1.535929e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 328 348 - CB_Lyso_41 CB_Lyso_45 1 0.000000e+00 1.463353e-05 ; 0.395469 -1.463353e-05 3.884850e-04 2.277062e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 353 + CB_Lyso_41 C_Lyso_44 1 0.000000e+00 5.234381e-06 ; 0.362999 -5.234381e-06 0.000000e+00 2.912070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 349 + CB_Lyso_41 O_Lyso_44 1 0.000000e+00 1.737658e-06 ; 0.331129 -1.737658e-06 0.000000e+00 3.981765e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 328 350 + CB_Lyso_41 CA_Lyso_45 1 0.000000e+00 2.508574e-05 ; 0.413637 -2.508574e-05 0.000000e+00 2.089110e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 352 + CB_Lyso_41 CB_Lyso_45 1 0.000000e+00 1.232559e-05 ; 0.389853 -1.232559e-05 3.884850e-04 2.277062e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 353 CB_Lyso_41 CG_Lyso_45 1 1.040518e-02 1.202232e-04 ; 0.475470 2.251392e-01 3.299098e-01 4.334245e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 328 354 - CB_Lyso_41 CD_Lyso_45 1 0.000000e+00 6.513449e-06 ; 0.369673 -6.513449e-06 2.801675e-04 3.326395e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 355 - CB_Lyso_41 OE1_Lyso_45 1 0.000000e+00 1.353457e-06 ; 0.324305 -1.353457e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 356 - CB_Lyso_41 OE2_Lyso_45 1 0.000000e+00 1.353457e-06 ; 0.324305 -1.353457e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 357 + CB_Lyso_41 CD_Lyso_45 1 0.000000e+00 5.330475e-06 ; 0.363550 -5.330475e-06 2.801675e-04 3.326395e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 328 355 + CB_Lyso_41 OE1_Lyso_45 1 0.000000e+00 1.281465e-06 ; 0.322831 -1.281465e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 356 + CB_Lyso_41 OE2_Lyso_45 1 0.000000e+00 1.281465e-06 ; 0.322831 -1.281465e-06 9.786125e-04 2.032335e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 328 357 + CB_Lyso_41 CG_Lyso_46 1 0.000000e+00 2.479324e-05 ; 0.413232 -2.479324e-05 0.000000e+00 1.927302e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 328 363 + CB_Lyso_41 CD1_Lyso_46 1 0.000000e+00 8.852990e-06 ; 0.379249 -8.852990e-06 0.000000e+00 1.752772e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 364 + CB_Lyso_41 CD2_Lyso_46 1 0.000000e+00 8.852990e-06 ; 0.379249 -8.852990e-06 0.000000e+00 1.752772e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 328 365 C_Lyso_41 O_Lyso_42 1 0.000000e+00 5.578241e-06 ; 0.364929 -5.578241e-06 9.999975e-01 8.596648e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 329 335 C_Lyso_41 N_Lyso_43 1 0.000000e+00 1.435390e-06 ; 0.325897 -1.435390e-06 9.999951e-01 9.216771e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 329 336 C_Lyso_41 CA_Lyso_43 1 0.000000e+00 4.685984e-06 ; 0.359667 -4.685984e-06 1.000000e+00 7.415047e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 337 C_Lyso_41 CB_Lyso_43 1 0.000000e+00 1.244914e-05 ; 0.390177 -1.244914e-05 6.305106e-01 1.717484e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 338 + C_Lyso_41 CG_Lyso_43 1 0.000000e+00 5.551402e-06 ; 0.364782 -5.551402e-06 0.000000e+00 1.458933e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 339 + C_Lyso_41 CD_Lyso_43 1 0.000000e+00 3.396386e-06 ; 0.350148 -3.396386e-06 0.000000e+00 2.559175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 340 + C_Lyso_41 CE_Lyso_43 1 0.000000e+00 3.077565e-06 ; 0.347283 -3.077565e-06 0.000000e+00 1.790194e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 341 + C_Lyso_41 NZ_Lyso_43 1 0.000000e+00 1.428215e-06 ; 0.325761 -1.428215e-06 0.000000e+00 1.474010e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 329 342 C_Lyso_41 C_Lyso_43 1 2.705446e-03 1.195951e-05 ; 0.405116 1.530046e-01 9.750949e-01 5.133242e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 329 343 + C_Lyso_41 O_Lyso_43 1 0.000000e+00 5.456286e-07 ; 0.300659 -5.456286e-07 0.000000e+00 3.566802e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 329 344 C_Lyso_41 N_Lyso_44 1 1.506152e-03 2.332749e-06 ; 0.340147 2.431138e-01 9.993327e-01 9.289985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 329 345 C_Lyso_41 CA_Lyso_44 1 3.898608e-03 1.719893e-05 ; 0.404979 2.209316e-01 9.998515e-01 1.424349e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 346 C_Lyso_41 CB_Lyso_44 1 3.008656e-03 1.011229e-05 ; 0.387031 2.237874e-01 9.973954e-01 1.344875e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 347 @@ -26603,8 +29156,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_41 CA_Lyso_45 1 1.116611e-02 9.176785e-05 ; 0.449226 3.396670e-01 9.936128e-01 1.406425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 329 352 C_Lyso_41 CB_Lyso_45 1 6.313999e-03 2.934257e-05 ; 0.408506 3.396651e-01 9.935768e-01 4.385350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 353 C_Lyso_41 CG_Lyso_45 1 4.608488e-03 1.601550e-05 ; 0.389192 3.315252e-01 8.495257e-01 5.819700e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 329 354 - C_Lyso_41 OE1_Lyso_45 1 0.000000e+00 7.104960e-07 ; 0.307348 -7.104960e-07 9.642675e-04 2.376975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 329 356 - C_Lyso_41 OE2_Lyso_45 1 0.000000e+00 7.104960e-07 ; 0.307348 -7.104960e-07 9.642675e-04 2.376975e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 329 357 O_Lyso_41 O_Lyso_41 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 330 O_Lyso_41 CB_Lyso_42 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999754e-01 9.992489e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 330 333 O_Lyso_41 C_Lyso_42 1 0.000000e+00 4.348518e-07 ; 0.295027 -4.348518e-07 9.999836e-01 9.854847e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 334 @@ -26612,6 +29163,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 N_Lyso_43 1 0.000000e+00 2.004691e-06 ; 0.335097 -2.004691e-06 9.982454e-01 5.874981e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 336 O_Lyso_41 CA_Lyso_43 1 0.000000e+00 3.898647e-06 ; 0.354195 -3.898647e-06 9.927043e-01 4.429159e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 330 337 O_Lyso_41 CB_Lyso_43 1 0.000000e+00 4.010719e-05 ; 0.430132 -4.010719e-05 7.620885e-03 1.559052e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 338 + O_Lyso_41 CG_Lyso_43 1 0.000000e+00 3.634709e-06 ; 0.352132 -3.634709e-06 0.000000e+00 1.533867e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 339 + O_Lyso_41 CD_Lyso_43 1 0.000000e+00 2.599722e-06 ; 0.342434 -2.599722e-06 0.000000e+00 5.071925e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 340 + O_Lyso_41 CE_Lyso_43 1 0.000000e+00 1.958603e-06 ; 0.334448 -1.958603e-06 0.000000e+00 3.747222e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 330 341 + O_Lyso_41 NZ_Lyso_43 1 0.000000e+00 2.865535e-06 ; 0.345224 -2.865535e-06 0.000000e+00 2.606925e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 330 342 O_Lyso_41 C_Lyso_43 1 1.336394e-03 2.554054e-06 ; 0.352276 1.748152e-01 9.167298e-01 3.171871e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 343 O_Lyso_41 O_Lyso_43 1 2.121743e-03 1.285923e-05 ; 0.426993 8.752065e-02 5.151658e-01 9.561794e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 330 344 O_Lyso_41 N_Lyso_44 1 4.178877e-04 1.908840e-07 ; 0.277514 2.287124e-01 9.931376e-01 1.218054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 345 @@ -26627,9 +29182,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 CD_Lyso_45 1 2.611172e-03 7.475997e-06 ; 0.376824 2.280037e-01 1.158912e-01 4.104975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 355 O_Lyso_41 OE1_Lyso_45 1 2.744470e-03 8.329483e-06 ; 0.380505 2.260678e-01 1.459318e-01 1.883247e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 330 356 O_Lyso_41 OE2_Lyso_45 1 2.744470e-03 8.329483e-06 ; 0.380505 2.260678e-01 1.459318e-01 1.883247e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 330 357 - O_Lyso_41 C_Lyso_45 1 0.000000e+00 9.298602e-07 ; 0.314317 -9.298602e-07 6.382725e-04 2.005000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 330 358 O_Lyso_41 O_Lyso_45 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 359 - O_Lyso_41 N_Lyso_46 1 0.000000e+00 7.916631e-07 ; 0.310131 -7.916631e-07 2.056500e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 330 360 O_Lyso_41 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 330 367 O_Lyso_41 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 372 O_Lyso_41 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 373 @@ -26788,8 +29341,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_41 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 330 1284 N_Lyso_42 CA_Lyso_43 1 0.000000e+00 4.999856e-06 ; 0.361615 -4.999856e-06 1.000000e+00 9.998689e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 331 337 N_Lyso_42 CB_Lyso_43 1 0.000000e+00 5.895371e-06 ; 0.366614 -5.895371e-06 5.903648e-01 2.439066e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 338 - N_Lyso_42 CG_Lyso_43 1 0.000000e+00 3.867063e-06 ; 0.353955 -3.867063e-06 3.088950e-04 1.352928e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 339 + N_Lyso_42 CG_Lyso_43 1 0.000000e+00 3.001765e-06 ; 0.346562 -3.001765e-06 3.088950e-04 1.352928e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 339 + N_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.360999e-06 ; 0.324455 -1.360999e-06 0.000000e+00 7.666542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 340 + N_Lyso_42 CE_Lyso_43 1 0.000000e+00 4.084116e-06 ; 0.355570 -4.084116e-06 0.000000e+00 2.978610e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 341 + N_Lyso_42 NZ_Lyso_43 1 0.000000e+00 1.741996e-06 ; 0.331198 -1.741996e-06 0.000000e+00 3.987737e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 331 342 N_Lyso_42 C_Lyso_43 1 1.928537e-03 9.764369e-06 ; 0.414384 9.522521e-02 3.483026e-01 5.573940e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 331 343 + N_Lyso_42 O_Lyso_43 1 0.000000e+00 2.532298e-07 ; 0.282028 -2.532298e-07 0.000000e+00 1.950946e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 331 344 N_Lyso_42 N_Lyso_44 1 2.947600e-03 9.727285e-06 ; 0.385852 2.232983e-01 6.560516e-01 8.929780e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 331 345 N_Lyso_42 CA_Lyso_44 1 1.023536e-02 1.097967e-04 ; 0.469621 2.385376e-01 5.036049e-01 5.112555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 331 346 N_Lyso_42 CB_Lyso_44 1 3.110290e-03 2.453188e-05 ; 0.446158 9.858502e-02 2.402813e-02 3.604522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 331 347 @@ -26800,7 +29357,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_42 CB_Lyso_43 1 0.000000e+00 5.265482e-05 ; 0.440001 -5.265482e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 338 CA_Lyso_42 CG_Lyso_43 1 0.000000e+00 7.815085e-05 ; 0.454720 -7.815085e-05 9.940449e-01 8.674077e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 339 CA_Lyso_42 CD_Lyso_43 1 0.000000e+00 2.398026e-05 ; 0.412086 -2.398026e-05 4.977730e-03 3.146094e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 340 - CA_Lyso_42 CE_Lyso_43 1 0.000000e+00 3.678450e-05 ; 0.427043 -3.678450e-05 8.052250e-05 8.484413e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 341 + CA_Lyso_42 CE_Lyso_43 1 0.000000e+00 2.275840e-05 ; 0.410294 -2.275840e-05 8.052250e-05 8.484413e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 341 + CA_Lyso_42 NZ_Lyso_43 1 0.000000e+00 8.732706e-06 ; 0.378817 -8.732706e-06 0.000000e+00 3.814641e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 332 342 CA_Lyso_42 C_Lyso_43 1 0.000000e+00 9.339535e-06 ; 0.380943 -9.339535e-06 9.999938e-01 9.999989e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 343 CA_Lyso_42 O_Lyso_43 1 0.000000e+00 4.737181e-05 ; 0.436141 -4.737181e-05 1.060394e-01 6.475246e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 344 CA_Lyso_42 N_Lyso_44 1 0.000000e+00 4.838009e-06 ; 0.360625 -4.838009e-06 9.999855e-01 5.096969e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 345 @@ -26808,33 +29366,61 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_42 CB_Lyso_44 1 5.884963e-03 1.224374e-04 ; 0.524439 7.071529e-02 5.737964e-01 1.471608e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 347 CA_Lyso_42 OG_Lyso_44 1 0.000000e+00 3.004514e-05 ; 0.419902 -3.004514e-05 2.950841e-02 5.340982e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 332 348 CA_Lyso_42 C_Lyso_44 1 9.001417e-03 1.219250e-04 ; 0.488237 1.661381e-01 7.124235e-01 2.912910e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 349 + CA_Lyso_42 O_Lyso_44 1 0.000000e+00 2.872041e-06 ; 0.345289 -2.872041e-06 0.000000e+00 4.285229e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 350 CA_Lyso_42 N_Lyso_45 1 4.976671e-03 2.303073e-05 ; 0.408220 2.688501e-01 1.000000e+00 5.665355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 351 CA_Lyso_42 CA_Lyso_45 1 7.900263e-03 7.050714e-05 ; 0.455441 2.213044e-01 9.999967e-01 1.414373e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 352 CA_Lyso_42 CB_Lyso_45 1 3.538401e-03 1.373639e-05 ; 0.396440 2.278670e-01 9.999958e-01 1.246580e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 353 CA_Lyso_42 CG_Lyso_45 1 5.886175e-03 3.911752e-05 ; 0.433600 2.214293e-01 9.769055e-01 1.378396e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 354 CA_Lyso_42 CD_Lyso_45 1 0.000000e+00 2.464164e-04 ; 0.500387 -2.464164e-04 6.633177e-03 5.492708e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 355 + CA_Lyso_42 OE1_Lyso_45 1 0.000000e+00 3.699684e-06 ; 0.352653 -3.699684e-06 0.000000e+00 2.778602e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 332 356 + CA_Lyso_42 OE2_Lyso_45 1 0.000000e+00 3.699684e-06 ; 0.352653 -3.699684e-06 0.000000e+00 2.778602e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 332 357 CA_Lyso_42 C_Lyso_45 1 1.678589e-02 2.411963e-04 ; 0.493065 2.920506e-01 4.231988e-01 1.534212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 332 358 + CA_Lyso_42 O_Lyso_45 1 0.000000e+00 4.534879e-06 ; 0.358685 -4.534879e-06 0.000000e+00 2.627432e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 332 359 CA_Lyso_42 N_Lyso_46 1 1.244970e-02 1.162376e-04 ; 0.458879 3.333583e-01 8.800252e-01 1.310700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 332 360 CA_Lyso_42 CA_Lyso_46 1 3.732252e-02 1.035230e-03 ; 0.550188 3.363915e-01 9.329181e-01 9.817475e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 361 CA_Lyso_42 CB_Lyso_46 1 2.477941e-02 4.580189e-04 ; 0.514200 3.351494e-01 9.108851e-01 7.710625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 332 362 - CA_Lyso_42 CG_Lyso_46 1 0.000000e+00 8.157924e-05 ; 0.456350 -8.157924e-05 8.668925e-04 4.290115e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 363 + CA_Lyso_42 CG_Lyso_46 1 0.000000e+00 7.648810e-05 ; 0.453906 -7.648810e-05 8.668925e-04 4.290115e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 332 363 + CA_Lyso_42 CD1_Lyso_46 1 0.000000e+00 2.609287e-05 ; 0.414996 -2.609287e-05 0.000000e+00 2.757477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 332 364 + CA_Lyso_42 CD2_Lyso_46 1 0.000000e+00 2.609287e-05 ; 0.414996 -2.609287e-05 0.000000e+00 2.757477e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 332 365 CB_Lyso_42 CA_Lyso_43 1 0.000000e+00 2.524234e-05 ; 0.413851 -2.524234e-05 9.999948e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 337 CB_Lyso_42 CB_Lyso_43 1 0.000000e+00 1.836833e-05 ; 0.403032 -1.836833e-05 8.695402e-01 4.807552e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 338 CB_Lyso_42 CG_Lyso_43 1 3.483347e-03 4.024219e-05 ; 0.475460 7.537927e-02 7.409600e-01 1.737210e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 339 - CB_Lyso_42 CD_Lyso_43 1 0.000000e+00 9.566424e-06 ; 0.381706 -9.566424e-06 4.999350e-04 3.215547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 340 - CB_Lyso_42 C_Lyso_43 1 0.000000e+00 4.713318e-06 ; 0.359841 -4.713318e-06 1.350202e-03 4.915654e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 343 + CB_Lyso_42 CD_Lyso_43 1 0.000000e+00 7.702591e-06 ; 0.374875 -7.702591e-06 4.999350e-04 3.215547e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 340 + CB_Lyso_42 CE_Lyso_43 1 0.000000e+00 6.055489e-06 ; 0.367434 -6.055489e-06 0.000000e+00 1.716243e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 341 + CB_Lyso_42 NZ_Lyso_43 1 0.000000e+00 5.178652e-06 ; 0.362675 -5.178652e-06 0.000000e+00 1.189622e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 333 342 + CB_Lyso_42 C_Lyso_43 1 0.000000e+00 4.666361e-06 ; 0.359541 -4.666361e-06 1.350202e-03 4.915654e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 343 + CB_Lyso_42 O_Lyso_43 1 0.000000e+00 1.401427e-06 ; 0.325248 -1.401427e-06 0.000000e+00 1.944134e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 344 + CB_Lyso_42 N_Lyso_44 1 0.000000e+00 2.481508e-06 ; 0.341109 -2.481508e-06 0.000000e+00 1.198515e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 333 345 + CB_Lyso_42 CA_Lyso_44 1 0.000000e+00 2.026553e-05 ; 0.406346 -2.026553e-05 0.000000e+00 1.389847e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 346 + CB_Lyso_42 CB_Lyso_44 1 0.000000e+00 1.028810e-05 ; 0.384027 -1.028810e-05 0.000000e+00 7.517273e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 347 + CB_Lyso_42 OG_Lyso_44 1 0.000000e+00 3.345311e-06 ; 0.349706 -3.345311e-06 0.000000e+00 3.924694e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 333 348 + CB_Lyso_42 C_Lyso_44 1 0.000000e+00 2.770425e-06 ; 0.344254 -2.770425e-06 0.000000e+00 2.661581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 349 + CB_Lyso_42 O_Lyso_44 1 0.000000e+00 2.812194e-06 ; 0.344683 -2.812194e-06 0.000000e+00 4.196707e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 350 + CB_Lyso_42 N_Lyso_45 1 0.000000e+00 3.241711e-06 ; 0.348790 -3.241711e-06 0.000000e+00 4.734950e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 333 351 CB_Lyso_42 CA_Lyso_45 1 0.000000e+00 1.807349e-04 ; 0.487626 -1.807349e-04 8.592022e-03 1.564605e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 352 CB_Lyso_42 CB_Lyso_45 1 7.774948e-03 9.735210e-05 ; 0.481883 1.552350e-01 2.515595e-01 1.268662e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 353 CB_Lyso_42 CG_Lyso_45 1 0.000000e+00 1.422925e-04 ; 0.478004 -1.422925e-04 3.002297e-02 1.396717e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 354 - CB_Lyso_42 CB_Lyso_46 1 0.000000e+00 1.695627e-05 ; 0.400354 -1.695627e-05 7.621000e-05 1.670777e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 362 + CB_Lyso_42 CD_Lyso_45 1 0.000000e+00 4.127382e-06 ; 0.355882 -4.127382e-06 0.000000e+00 7.789200e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 355 + CB_Lyso_42 OE1_Lyso_45 1 0.000000e+00 1.413534e-06 ; 0.325481 -1.413534e-06 0.000000e+00 4.132600e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 333 356 + CB_Lyso_42 OE2_Lyso_45 1 0.000000e+00 1.413534e-06 ; 0.325481 -1.413534e-06 0.000000e+00 4.132600e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 333 357 + CB_Lyso_42 C_Lyso_45 1 0.000000e+00 5.104784e-06 ; 0.362241 -5.104784e-06 0.000000e+00 2.433812e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 333 358 + CB_Lyso_42 O_Lyso_45 1 0.000000e+00 1.698435e-06 ; 0.330499 -1.698435e-06 0.000000e+00 3.357195e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 333 359 + CB_Lyso_42 CA_Lyso_46 1 0.000000e+00 2.466414e-05 ; 0.413053 -2.466414e-05 0.000000e+00 1.859932e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 361 + CB_Lyso_42 CB_Lyso_46 1 0.000000e+00 1.178046e-05 ; 0.388386 -1.178046e-05 7.621000e-05 1.670777e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 333 362 + CB_Lyso_42 CG_Lyso_46 1 0.000000e+00 1.116095e-05 ; 0.386641 -1.116095e-05 0.000000e+00 6.630240e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 333 363 + CB_Lyso_42 CD1_Lyso_46 1 0.000000e+00 1.011059e-05 ; 0.383470 -1.011059e-05 0.000000e+00 4.564987e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 333 364 + CB_Lyso_42 CD2_Lyso_46 1 0.000000e+00 1.011059e-05 ; 0.383470 -1.011059e-05 0.000000e+00 4.564987e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 333 365 C_Lyso_42 CG_Lyso_43 1 0.000000e+00 2.782051e-05 ; 0.417219 -2.782051e-05 1.000000e+00 9.996166e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 339 C_Lyso_42 CD_Lyso_43 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.858457e-03 4.332568e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 340 + C_Lyso_42 CE_Lyso_43 1 0.000000e+00 4.854962e-06 ; 0.360730 -4.854962e-06 0.000000e+00 8.973934e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 341 + C_Lyso_42 NZ_Lyso_43 1 0.000000e+00 1.590874e-06 ; 0.328702 -1.590874e-06 0.000000e+00 2.080812e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 334 342 C_Lyso_42 O_Lyso_43 1 0.000000e+00 4.439600e-06 ; 0.358051 -4.439600e-06 1.000000e+00 8.873438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 334 344 C_Lyso_42 N_Lyso_44 1 0.000000e+00 1.489273e-06 ; 0.326900 -1.489273e-06 1.000000e+00 9.477374e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 334 345 C_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.515399e-06 ; 0.364584 -5.515399e-06 1.000000e+00 7.665442e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 334 346 C_Lyso_42 CB_Lyso_44 1 0.000000e+00 1.473671e-05 ; 0.395701 -1.473671e-05 3.279900e-01 1.872749e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 347 C_Lyso_42 OG_Lyso_44 1 0.000000e+00 7.854021e-07 ; 0.309926 -7.854021e-07 2.141162e-03 5.839172e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 334 348 C_Lyso_42 C_Lyso_44 1 3.343812e-03 1.643774e-05 ; 0.412351 1.700519e-01 9.695873e-01 3.676782e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 334 349 + C_Lyso_42 O_Lyso_44 1 0.000000e+00 6.913946e-07 ; 0.306651 -6.913946e-07 0.000000e+00 3.567901e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 334 350 C_Lyso_42 N_Lyso_45 1 1.810216e-03 3.026862e-06 ; 0.344517 2.706501e-01 1.000000e+00 5.472487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 334 351 C_Lyso_42 CA_Lyso_45 1 4.576840e-03 2.029434e-05 ; 0.405323 2.580456e-01 1.000000e+00 6.974617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 334 352 C_Lyso_42 CB_Lyso_45 1 3.683605e-03 1.238426e-05 ; 0.387049 2.739153e-01 9.999810e-01 5.139127e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 334 353 @@ -26847,20 +29433,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 O_Lyso_42 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 335 335 O_Lyso_42 CB_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999340e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 338 O_Lyso_42 CG_Lyso_43 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.017950e-01 6.510952e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 339 + O_Lyso_42 CD_Lyso_43 1 0.000000e+00 3.154779e-06 ; 0.348001 -3.154779e-06 0.000000e+00 1.574719e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 340 + O_Lyso_42 CE_Lyso_43 1 0.000000e+00 1.696280e-06 ; 0.330464 -1.696280e-06 0.000000e+00 4.137174e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 341 + O_Lyso_42 NZ_Lyso_43 1 0.000000e+00 8.853465e-07 ; 0.313035 -8.853465e-07 0.000000e+00 1.146555e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 335 342 O_Lyso_42 C_Lyso_43 1 0.000000e+00 5.063777e-07 ; 0.298795 -5.063777e-07 1.000000e+00 9.809115e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 343 O_Lyso_42 O_Lyso_43 1 0.000000e+00 2.741688e-06 ; 0.343955 -2.741688e-06 1.000000e+00 8.626560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 344 O_Lyso_42 N_Lyso_44 1 0.000000e+00 3.172057e-06 ; 0.348160 -3.172057e-06 9.999781e-01 6.084340e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 345 O_Lyso_42 CA_Lyso_44 1 0.000000e+00 5.869244e-06 ; 0.366479 -5.869244e-06 9.992554e-01 4.597211e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 346 - O_Lyso_42 CB_Lyso_44 1 0.000000e+00 2.351036e-06 ; 0.339577 -2.351036e-06 9.461525e-04 1.750194e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 347 - O_Lyso_42 OG_Lyso_44 1 0.000000e+00 7.030682e-07 ; 0.307079 -7.030682e-07 4.944925e-04 9.115138e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 335 348 + O_Lyso_42 CB_Lyso_44 1 0.000000e+00 2.221452e-06 ; 0.337976 -2.221452e-06 9.461525e-04 1.750194e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 347 + O_Lyso_42 OG_Lyso_44 1 0.000000e+00 6.436634e-07 ; 0.304828 -6.436634e-07 4.944925e-04 9.115138e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 335 348 O_Lyso_42 C_Lyso_44 1 1.911497e-03 4.587615e-06 ; 0.365905 1.991132e-01 8.923810e-01 1.934490e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 349 O_Lyso_42 O_Lyso_44 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.363708e-01 7.938998e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 350 O_Lyso_42 N_Lyso_45 1 6.040509e-04 3.368760e-07 ; 0.286901 2.707802e-01 9.999419e-01 5.458482e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 351 O_Lyso_42 CA_Lyso_45 1 1.273539e-03 1.597528e-06 ; 0.328402 2.538142e-01 1.000000e+00 7.566265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 352 O_Lyso_42 CB_Lyso_45 1 1.116134e-03 1.177122e-06 ; 0.319044 2.645765e-01 9.999666e-01 6.150740e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 353 O_Lyso_42 CG_Lyso_45 1 3.721248e-03 1.599401e-05 ; 0.403223 2.164511e-01 5.302000e-01 8.233107e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 335 354 - O_Lyso_42 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 356 - O_Lyso_42 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 357 + O_Lyso_42 CD_Lyso_45 1 0.000000e+00 9.155010e-07 ; 0.313910 -9.155010e-07 0.000000e+00 2.903452e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 355 + O_Lyso_42 OE1_Lyso_45 1 0.000000e+00 2.927320e-06 ; 0.345838 -2.927320e-06 0.000000e+00 6.492990e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 335 356 + O_Lyso_42 OE2_Lyso_45 1 0.000000e+00 2.927320e-06 ; 0.345838 -2.927320e-06 0.000000e+00 6.492990e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 335 357 O_Lyso_42 C_Lyso_45 1 1.821438e-03 2.439474e-06 ; 0.332007 3.399952e-01 9.999084e-01 7.011775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 358 O_Lyso_42 O_Lyso_45 1 6.084853e-03 3.974986e-05 ; 0.432362 2.328652e-01 5.809220e-01 6.577630e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 335 359 O_Lyso_42 N_Lyso_46 1 3.988060e-04 1.169457e-07 ; 0.257753 3.400000e-01 1.000000e+00 9.361500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 335 360 @@ -26869,7 +29459,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 CG_Lyso_46 1 7.993450e-03 4.986379e-05 ; 0.429051 3.203489e-01 8.640013e-01 1.817052e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 335 363 O_Lyso_42 CD1_Lyso_46 1 3.360040e-03 1.656511e-05 ; 0.412548 1.703862e-01 3.824217e-02 1.263557e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 335 364 O_Lyso_42 CD2_Lyso_46 1 3.360040e-03 1.656511e-05 ; 0.412548 1.703862e-01 3.824217e-02 1.263557e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 335 365 - O_Lyso_42 C_Lyso_46 1 0.000000e+00 1.419948e-06 ; 0.325604 -1.419948e-06 1.321500e-05 3.034000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 335 366 O_Lyso_42 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 335 367 O_Lyso_42 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 372 O_Lyso_42 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 373 @@ -27028,20 +29617,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_42 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 335 1284 N_Lyso_43 CD_Lyso_43 1 0.000000e+00 3.003518e-05 ; 0.419890 -3.003518e-05 9.983906e-01 9.455695e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 340 N_Lyso_43 CE_Lyso_43 1 0.000000e+00 1.258274e-05 ; 0.390524 -1.258274e-05 1.303650e-01 2.833442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 341 - N_Lyso_43 NZ_Lyso_43 1 0.000000e+00 1.921524e-06 ; 0.333916 -1.921524e-06 2.800000e-05 4.039529e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 336 342 + N_Lyso_43 NZ_Lyso_43 1 0.000000e+00 1.013528e-06 ; 0.316582 -1.013528e-06 2.800000e-05 4.039529e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 336 342 N_Lyso_43 CA_Lyso_44 1 0.000000e+00 5.291121e-06 ; 0.363325 -5.291121e-06 9.999981e-01 9.999597e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 346 N_Lyso_43 CB_Lyso_44 1 0.000000e+00 6.354276e-06 ; 0.368911 -6.354276e-06 3.302535e-01 2.347406e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 347 - N_Lyso_43 OG_Lyso_44 1 0.000000e+00 4.901191e-07 ; 0.297983 -4.901191e-07 4.142700e-04 3.072552e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 336 348 + N_Lyso_43 OG_Lyso_44 1 0.000000e+00 3.638469e-07 ; 0.290676 -3.638469e-07 4.142700e-04 3.072552e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 336 348 N_Lyso_43 C_Lyso_44 1 1.545312e-03 7.920437e-06 ; 0.415230 7.537434e-02 2.332328e-01 5.468754e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 336 349 + N_Lyso_43 O_Lyso_44 1 0.000000e+00 2.640994e-07 ; 0.283018 -2.640994e-07 0.000000e+00 2.773469e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 336 350 N_Lyso_43 N_Lyso_45 1 3.018410e-03 9.954344e-06 ; 0.385809 2.288147e-01 6.596286e-01 8.074235e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 336 351 N_Lyso_43 CA_Lyso_45 1 1.090563e-02 1.159944e-04 ; 0.468955 2.563331e-01 5.976626e-01 4.308115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 352 N_Lyso_43 CB_Lyso_45 1 4.226366e-03 3.351486e-05 ; 0.446559 1.332407e-01 2.149224e-02 1.654982e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 353 + N_Lyso_43 CG_Lyso_45 1 0.000000e+00 4.152385e-06 ; 0.356061 -4.152385e-06 0.000000e+00 3.363417e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 354 N_Lyso_43 N_Lyso_46 1 2.306622e-03 9.147720e-06 ; 0.397853 1.454052e-01 2.364704e-02 1.864250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 336 360 N_Lyso_43 CA_Lyso_46 1 1.189571e-02 1.360050e-04 ; 0.474636 2.601153e-01 2.149839e-01 9.706250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 361 N_Lyso_43 CB_Lyso_46 1 8.142590e-03 5.050247e-05 ; 0.428639 3.282105e-01 7.970320e-01 2.419150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 336 362 - N_Lyso_43 CG_Lyso_46 1 0.000000e+00 8.125929e-06 ; 0.376550 -8.125929e-06 8.953125e-04 4.857900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 336 363 - N_Lyso_43 CD1_Lyso_46 1 0.000000e+00 3.485811e-06 ; 0.350907 -3.485811e-06 2.449525e-04 4.103650e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 336 364 - N_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.485811e-06 ; 0.350907 -3.485811e-06 2.449525e-04 4.103650e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 336 365 CA_Lyso_43 CE_Lyso_43 1 0.000000e+00 7.895858e-05 ; 0.455110 -7.895858e-05 1.000000e+00 9.999996e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 341 CA_Lyso_43 NZ_Lyso_43 1 0.000000e+00 7.310878e-05 ; 0.452200 -7.310878e-05 2.268682e-02 6.239813e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 337 342 CA_Lyso_43 CB_Lyso_44 1 0.000000e+00 5.161687e-05 ; 0.439271 -5.161687e-05 9.999850e-01 9.999970e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 347 @@ -27051,8 +29639,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_43 N_Lyso_45 1 0.000000e+00 4.913519e-06 ; 0.361090 -4.913519e-06 9.999875e-01 4.267609e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 351 CA_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.632202e-05 ; 0.415298 -2.632202e-05 9.999787e-01 4.194855e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 352 CA_Lyso_43 CB_Lyso_45 1 7.763728e-03 1.627260e-04 ; 0.525087 9.260272e-02 7.496844e-01 1.261828e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 353 - CA_Lyso_43 CG_Lyso_45 1 0.000000e+00 3.477292e-05 ; 0.425047 -3.477292e-05 3.016175e-04 1.371732e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 354 + CA_Lyso_43 CG_Lyso_45 1 0.000000e+00 2.716850e-05 ; 0.416395 -2.716850e-05 3.016175e-04 1.371732e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 354 + CA_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.670753e-06 ; 0.365429 -5.670753e-06 0.000000e+00 1.360906e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 355 + CA_Lyso_43 OE1_Lyso_45 1 0.000000e+00 3.943165e-06 ; 0.354531 -3.943165e-06 0.000000e+00 4.462617e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 356 + CA_Lyso_43 OE2_Lyso_45 1 0.000000e+00 3.943165e-06 ; 0.354531 -3.943165e-06 0.000000e+00 4.462617e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 357 CA_Lyso_43 C_Lyso_45 1 9.624026e-03 1.254850e-04 ; 0.485146 1.845279e-01 8.443189e-01 2.423329e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 358 + CA_Lyso_43 O_Lyso_45 1 0.000000e+00 2.523844e-06 ; 0.341590 -2.523844e-06 0.000000e+00 3.189786e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 359 CA_Lyso_43 N_Lyso_46 1 5.198135e-03 2.195038e-05 ; 0.402037 3.077464e-01 1.000000e+00 2.680228e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 360 CA_Lyso_43 CA_Lyso_46 1 8.139817e-03 6.634831e-05 ; 0.448610 2.496545e-01 9.999903e-01 8.196722e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 361 CA_Lyso_43 CB_Lyso_46 1 3.336675e-03 1.087952e-05 ; 0.385078 2.558341e-01 9.999924e-01 7.277775e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 362 @@ -27068,12 +29660,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_43 OD2_Lyso_47 1 6.461798e-03 4.076230e-05 ; 0.429851 2.560873e-01 1.989501e-01 4.429175e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 337 373 CA_Lyso_43 CB_Lyso_54 1 2.731955e-02 9.074965e-04 ; 0.566972 2.056089e-01 7.531780e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 423 CA_Lyso_43 OG1_Lyso_54 1 8.972885e-03 7.790837e-05 ; 0.453359 2.583569e-01 2.078312e-01 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 337 424 - CA_Lyso_43 N_Lyso_55 1 0.000000e+00 1.269671e-05 ; 0.390818 -1.269671e-05 1.727750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 428 CA_Lyso_43 CA_Lyso_55 1 3.130368e-02 8.353103e-04 ; 0.546649 2.932804e-01 4.069731e-01 6.750000e-07 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 337 429 - CA_Lyso_43 CB_Lyso_55 1 0.000000e+00 4.340219e-05 ; 0.432971 -4.340219e-05 1.329300e-04 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 430 - CA_Lyso_43 OD1_Lyso_55 1 0.000000e+00 5.023825e-06 ; 0.361759 -5.023825e-06 3.658000e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 432 CA_Lyso_43 C_Lyso_55 1 8.957882e-03 1.103743e-04 ; 0.480593 1.817534e-01 4.759244e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 337 434 - CA_Lyso_43 O_Lyso_55 1 0.000000e+00 4.825444e-06 ; 0.360547 -4.825444e-06 4.999825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 337 435 CA_Lyso_43 N_Lyso_56 1 1.066805e-02 9.562285e-05 ; 0.455770 2.975418e-01 4.417518e-01 1.310500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 337 436 CA_Lyso_43 CA_Lyso_56 1 1.836534e-02 2.517683e-04 ; 0.489216 3.349169e-01 9.068188e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 337 437 CB_Lyso_43 NZ_Lyso_43 1 0.000000e+00 2.208077e-05 ; 0.409262 -2.208077e-05 9.997128e-01 9.988814e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 338 342 @@ -27081,34 +29669,51 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.849146e-05 ; 0.403256 -1.849146e-05 9.668694e-01 4.868230e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 347 CB_Lyso_43 OG_Lyso_44 1 0.000000e+00 8.669265e-06 ; 0.378587 -8.669265e-06 6.238261e-02 5.143776e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 338 348 CB_Lyso_43 C_Lyso_44 1 0.000000e+00 1.034869e-04 ; 0.465487 -1.034869e-04 1.990105e-02 5.736707e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 349 + CB_Lyso_43 O_Lyso_44 1 0.000000e+00 1.991536e-06 ; 0.334913 -1.991536e-06 0.000000e+00 2.734211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 350 + CB_Lyso_43 N_Lyso_45 1 0.000000e+00 3.198699e-06 ; 0.348402 -3.198699e-06 0.000000e+00 1.033657e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 351 + CB_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.651922e-05 ; 0.415556 -2.651922e-05 0.000000e+00 1.283100e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 352 + CB_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.182531e-05 ; 0.388509 -1.182531e-05 0.000000e+00 6.734428e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 353 + CB_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.548483e-05 ; 0.397337 -1.548483e-05 0.000000e+00 7.925808e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 354 + CB_Lyso_43 CD_Lyso_45 1 0.000000e+00 4.035488e-06 ; 0.355215 -4.035488e-06 0.000000e+00 2.071493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 355 + CB_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.501733e-06 ; 0.327127 -1.501733e-06 0.000000e+00 1.011890e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 356 + CB_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.501733e-06 ; 0.327127 -1.501733e-06 0.000000e+00 1.011890e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 357 + CB_Lyso_43 C_Lyso_45 1 0.000000e+00 3.408254e-06 ; 0.350250 -3.408254e-06 0.000000e+00 2.188624e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 358 + CB_Lyso_43 O_Lyso_45 1 0.000000e+00 2.697012e-06 ; 0.343484 -2.697012e-06 0.000000e+00 3.158361e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 359 + CB_Lyso_43 N_Lyso_46 1 0.000000e+00 3.894048e-06 ; 0.354160 -3.894048e-06 0.000000e+00 2.123750e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 360 CB_Lyso_43 CA_Lyso_46 1 8.664403e-03 2.063619e-04 ; 0.536391 9.094687e-02 6.073224e-02 1.055307e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 361 CB_Lyso_43 CB_Lyso_46 1 1.246792e-02 1.680579e-04 ; 0.487840 2.312431e-01 6.187430e-01 7.227995e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 362 CB_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.785529e-04 ; 0.487133 -1.785529e-04 4.145491e-02 1.503235e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 363 - CB_Lyso_43 CD1_Lyso_46 1 0.000000e+00 9.556735e-05 ; 0.462408 -9.556735e-05 2.109884e-02 1.094846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 364 - CB_Lyso_43 CD2_Lyso_46 1 0.000000e+00 9.556735e-05 ; 0.462408 -9.556735e-05 2.109884e-02 1.094846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 365 + CB_Lyso_43 CD1_Lyso_46 1 0.000000e+00 9.706101e-06 ; 0.382167 -9.706101e-06 0.000000e+00 7.628617e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 364 + CB_Lyso_43 CD2_Lyso_46 1 0.000000e+00 9.706101e-06 ; 0.382167 -9.706101e-06 0.000000e+00 7.628617e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 338 365 CB_Lyso_43 CG_Lyso_47 1 9.608167e-03 8.757307e-05 ; 0.457041 2.635424e-01 2.296391e-01 1.265680e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 371 CB_Lyso_43 OD1_Lyso_47 1 3.328154e-03 1.427020e-05 ; 0.403061 1.940515e-01 6.029927e-02 8.607575e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 372 CB_Lyso_43 OD2_Lyso_47 1 3.328154e-03 1.427020e-05 ; 0.403061 1.940515e-01 6.029927e-02 8.607575e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 338 373 - CB_Lyso_43 CB_Lyso_54 1 0.000000e+00 3.442151e-05 ; 0.424687 -3.442151e-05 8.427800e-04 1.644000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 423 CB_Lyso_43 OG1_Lyso_54 1 2.626388e-03 1.751463e-05 ; 0.433851 9.845931e-02 9.581890e-03 4.707500e-06 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 338 424 - CB_Lyso_43 N_Lyso_55 1 0.000000e+00 4.011449e-06 ; 0.355038 -4.011449e-06 7.932550e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 428 CB_Lyso_43 CA_Lyso_55 1 1.756288e-02 2.392770e-04 ; 0.488710 3.222777e-01 7.110424e-01 5.001000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 338 429 - CB_Lyso_43 CG_Lyso_55 1 0.000000e+00 6.928423e-06 ; 0.371580 -6.928423e-06 7.797550e-04 6.475000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 431 - CB_Lyso_43 OD1_Lyso_55 1 0.000000e+00 2.122594e-06 ; 0.336697 -2.122594e-06 1.018320e-03 2.850000e-07 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 338 432 - CB_Lyso_43 ND2_Lyso_55 1 0.000000e+00 6.609586e-06 ; 0.370125 -6.609586e-06 1.080455e-03 2.499500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 338 433 CB_Lyso_43 C_Lyso_55 1 7.850929e-03 5.875068e-05 ; 0.442264 2.622824e-01 2.241384e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 338 434 CB_Lyso_43 N_Lyso_56 1 6.743057e-03 3.777487e-05 ; 0.421429 3.009197e-01 4.714193e-01 2.170750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 338 436 CB_Lyso_43 CA_Lyso_56 1 1.342781e-02 1.389643e-04 ; 0.466820 3.243748e-01 7.403224e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 338 437 CG_Lyso_43 O_Lyso_43 1 0.000000e+00 2.243099e-05 ; 0.409799 -2.243099e-05 9.959088e-01 9.678150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 344 CG_Lyso_43 N_Lyso_44 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.993699e-01 9.869022e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 339 345 CG_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.543066e-04 ; 0.515761 -3.543066e-04 5.682602e-01 7.851078e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 346 - CG_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.992281e-05 ; 0.405769 -1.992281e-05 8.636500e-05 1.493961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 347 - CG_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.215931e-05 ; 0.389412 -1.215931e-05 1.121505e-03 6.312142e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 361 + CG_Lyso_43 CB_Lyso_44 1 0.000000e+00 1.328135e-05 ; 0.392287 -1.328135e-05 8.636500e-05 1.493961e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 347 + CG_Lyso_43 OG_Lyso_44 1 0.000000e+00 2.458228e-06 ; 0.340841 -2.458228e-06 0.000000e+00 3.201754e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 339 348 + CG_Lyso_43 C_Lyso_44 1 0.000000e+00 6.260821e-06 ; 0.368456 -6.260821e-06 0.000000e+00 2.444039e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 349 + CG_Lyso_43 O_Lyso_44 1 0.000000e+00 3.449117e-06 ; 0.350598 -3.449117e-06 0.000000e+00 1.838064e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 350 + CG_Lyso_43 N_Lyso_45 1 0.000000e+00 3.001296e-06 ; 0.346558 -3.001296e-06 0.000000e+00 4.318329e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 339 351 + CG_Lyso_43 CA_Lyso_45 1 0.000000e+00 2.570294e-05 ; 0.414475 -2.570294e-05 0.000000e+00 9.317733e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 352 + CG_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.322436e-05 ; 0.392146 -1.322436e-05 0.000000e+00 4.949790e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 353 + CG_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.455029e-05 ; 0.395281 -1.455029e-05 0.000000e+00 5.858643e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 354 + CG_Lyso_43 CD_Lyso_45 1 0.000000e+00 3.459893e-06 ; 0.350689 -3.459893e-06 0.000000e+00 1.742017e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 355 + CG_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.472571e-06 ; 0.326593 -1.472571e-06 0.000000e+00 9.325585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 339 356 + CG_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.472571e-06 ; 0.326593 -1.472571e-06 0.000000e+00 9.325585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 339 357 + CG_Lyso_43 C_Lyso_45 1 0.000000e+00 2.944826e-06 ; 0.346010 -2.944826e-06 0.000000e+00 1.117371e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 358 + CG_Lyso_43 O_Lyso_45 1 0.000000e+00 3.344986e-06 ; 0.349703 -3.344986e-06 0.000000e+00 1.840450e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 339 359 + CG_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.094081e-05 ; 0.386000 -1.094081e-05 1.121505e-03 6.312142e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 361 CG_Lyso_43 CB_Lyso_46 1 1.088817e-02 1.569003e-04 ; 0.493300 1.888974e-01 1.568562e-01 4.138958e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 339 362 CG_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.083525e-04 ; 0.467272 -1.083525e-04 3.961892e-02 1.153297e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 363 CG_Lyso_43 CD1_Lyso_46 1 5.855948e-03 6.610568e-05 ; 0.473631 1.296867e-01 1.124252e-01 9.269902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 339 364 CG_Lyso_43 CD2_Lyso_46 1 5.855948e-03 6.610568e-05 ; 0.473631 1.296867e-01 1.124252e-01 9.269902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 339 365 - CG_Lyso_43 CA_Lyso_47 1 0.000000e+00 4.244297e-05 ; 0.432166 -4.244297e-05 1.619175e-04 7.114950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 369 CG_Lyso_43 CG_Lyso_47 1 1.284821e-03 5.808035e-06 ; 0.406628 7.105525e-02 5.655047e-03 1.433377e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 371 CG_Lyso_43 CB_Lyso_54 1 6.238728e-03 1.131334e-04 ; 0.512565 8.600848e-02 7.540497e-03 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 339 423 CG_Lyso_43 OG1_Lyso_54 1 1.977529e-03 7.738536e-06 ; 0.396968 1.263360e-01 1.638385e-02 2.066750e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 339 424 @@ -27124,16 +29729,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_43 C_Lyso_56 1 6.097180e-03 6.049607e-05 ; 0.463553 1.536282e-01 2.770103e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 339 438 CD_Lyso_43 C_Lyso_43 1 0.000000e+00 6.703587e-05 ; 0.448944 -6.703587e-05 9.952340e-01 9.942851e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 343 CD_Lyso_43 O_Lyso_43 1 0.000000e+00 2.751952e-06 ; 0.344062 -2.751952e-06 2.882722e-03 2.820316e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 344 - CD_Lyso_43 N_Lyso_44 1 0.000000e+00 5.349304e-06 ; 0.363657 -5.349304e-06 9.261900e-04 3.047224e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 345 - CD_Lyso_43 CA_Lyso_44 1 0.000000e+00 3.401028e-05 ; 0.424262 -3.401028e-05 5.196500e-04 2.544895e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 346 - CD_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.528139e-05 ; 0.396899 -1.528139e-05 9.966600e-04 1.176973e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 364 - CD_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.528139e-05 ; 0.396899 -1.528139e-05 9.966600e-04 1.176973e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 365 - CD_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.971977e-06 ; 0.375950 -7.971977e-06 6.800925e-04 3.692925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 371 - CD_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.074858e-06 ; 0.336059 -2.074858e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 372 - CD_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.074858e-06 ; 0.336059 -2.074858e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 373 - CD_Lyso_43 CA_Lyso_54 1 0.000000e+00 3.465341e-05 ; 0.424925 -3.465341e-05 8.035300e-04 7.917500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 422 - CD_Lyso_43 CB_Lyso_54 1 0.000000e+00 3.291581e-05 ; 0.423107 -3.291581e-05 1.148662e-03 1.146375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 423 - CD_Lyso_43 C_Lyso_54 1 0.000000e+00 8.977728e-06 ; 0.379691 -8.977728e-06 9.389750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 426 + CD_Lyso_43 N_Lyso_44 1 0.000000e+00 5.100991e-06 ; 0.362219 -5.100991e-06 9.261900e-04 3.047224e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 345 + CD_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.905110e-05 ; 0.418726 -2.905110e-05 5.196500e-04 2.544895e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 346 + CD_Lyso_43 CB_Lyso_44 1 0.000000e+00 9.108857e-06 ; 0.380150 -9.108857e-06 0.000000e+00 2.468153e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 347 + CD_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.291087e-06 ; 0.323033 -1.291087e-06 0.000000e+00 9.867610e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 340 348 + CD_Lyso_43 C_Lyso_44 1 0.000000e+00 3.738356e-06 ; 0.352958 -3.738356e-06 0.000000e+00 3.634486e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 349 + CD_Lyso_43 O_Lyso_44 1 0.000000e+00 1.729501e-06 ; 0.330999 -1.729501e-06 0.000000e+00 6.040555e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 350 + CD_Lyso_43 N_Lyso_45 1 0.000000e+00 1.306539e-06 ; 0.323353 -1.306539e-06 0.000000e+00 7.430592e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 351 + CD_Lyso_43 CA_Lyso_45 1 0.000000e+00 1.910322e-05 ; 0.404351 -1.910322e-05 0.000000e+00 3.481508e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 352 + CD_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.126901e-05 ; 0.386952 -1.126901e-05 0.000000e+00 3.020136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 353 + CD_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.197053e-05 ; 0.388904 -1.197053e-05 0.000000e+00 4.034044e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 354 + CD_Lyso_43 CD_Lyso_45 1 0.000000e+00 4.060352e-06 ; 0.355397 -4.060352e-06 0.000000e+00 1.984436e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 355 + CD_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.953044e-06 ; 0.334369 -1.953044e-06 0.000000e+00 1.272622e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 356 + CD_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.953044e-06 ; 0.334369 -1.953044e-06 0.000000e+00 1.272622e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 357 + CD_Lyso_43 C_Lyso_45 1 0.000000e+00 2.029445e-06 ; 0.335440 -2.029445e-06 0.000000e+00 5.868190e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 358 + CD_Lyso_43 O_Lyso_45 1 0.000000e+00 1.943232e-06 ; 0.334229 -1.943232e-06 0.000000e+00 1.365364e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 340 359 + CD_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.184547e-05 ; 0.388564 -1.184547e-05 0.000000e+00 6.751392e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 361 + CD_Lyso_43 CB_Lyso_46 1 0.000000e+00 1.814424e-05 ; 0.402620 -1.814424e-05 0.000000e+00 4.534392e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 362 + CD_Lyso_43 CG_Lyso_46 1 0.000000e+00 2.135338e-05 ; 0.408121 -2.135338e-05 0.000000e+00 1.385472e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 363 + CD_Lyso_43 CD1_Lyso_46 1 0.000000e+00 8.928989e-06 ; 0.379519 -8.928989e-06 0.000000e+00 9.961662e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 364 + CD_Lyso_43 CD2_Lyso_46 1 0.000000e+00 8.928989e-06 ; 0.379519 -8.928989e-06 0.000000e+00 9.961662e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 340 365 + CD_Lyso_43 CA_Lyso_47 1 0.000000e+00 3.364142e-05 ; 0.423877 -3.364142e-05 0.000000e+00 2.098327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 369 + CD_Lyso_43 CB_Lyso_47 1 0.000000e+00 1.674297e-05 ; 0.399932 -1.674297e-05 0.000000e+00 2.503972e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 370 + CD_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.245123e-06 ; 0.372967 -7.245123e-06 6.800925e-04 3.692925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 371 + CD_Lyso_43 OD1_Lyso_47 1 0.000000e+00 1.812411e-06 ; 0.332293 -1.812411e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 372 + CD_Lyso_43 OD2_Lyso_47 1 0.000000e+00 1.812411e-06 ; 0.332293 -1.812411e-06 5.030400e-04 2.974430e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 340 373 + CD_Lyso_43 CE_Lyso_48 1 0.000000e+00 1.602308e-05 ; 0.398470 -1.602308e-05 0.000000e+00 1.845617e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 381 + CD_Lyso_43 NZ_Lyso_48 1 0.000000e+00 6.412920e-06 ; 0.369194 -6.412920e-06 0.000000e+00 1.568152e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 340 382 CD_Lyso_43 N_Lyso_55 1 4.654062e-03 3.035312e-05 ; 0.432244 1.784025e-01 4.462048e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 340 428 CD_Lyso_43 CA_Lyso_55 1 5.905113e-03 2.587039e-05 ; 0.404510 3.369716e-01 9.433914e-01 5.001500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 340 429 CD_Lyso_43 CB_Lyso_55 1 1.105817e-02 1.087558e-04 ; 0.462873 2.810956e-01 3.219124e-01 3.330000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 430 @@ -27146,14 +29768,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_43 CA_Lyso_56 1 5.635991e-03 2.369164e-05 ; 0.401733 3.351858e-01 9.115227e-01 2.576250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 340 437 CD_Lyso_43 C_Lyso_56 1 3.028461e-03 2.882632e-05 ; 0.460357 7.954169e-02 6.658205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 340 438 CE_Lyso_43 C_Lyso_43 1 0.000000e+00 5.248528e-05 ; 0.439882 -5.248528e-05 5.190616e-02 3.322444e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 343 - CE_Lyso_43 N_Lyso_44 1 0.000000e+00 2.722151e-06 ; 0.343750 -2.722151e-06 1.180970e-03 5.298134e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 345 - CE_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.225749e-05 ; 0.409534 -2.225749e-05 1.399745e-03 7.213548e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 346 - CE_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.692250e-05 ; 0.400288 -1.692250e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 364 - CE_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.692250e-05 ; 0.400288 -1.692250e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 365 - CE_Lyso_43 CG_Lyso_47 1 0.000000e+00 9.786760e-06 ; 0.382431 -9.786760e-06 1.525125e-04 5.397675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 371 - CE_Lyso_43 OD1_Lyso_47 1 0.000000e+00 2.178241e-06 ; 0.337424 -2.178241e-06 5.015925e-04 4.489365e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 372 - CE_Lyso_43 OD2_Lyso_47 1 0.000000e+00 2.178241e-06 ; 0.337424 -2.178241e-06 5.015925e-04 4.489365e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 373 - CE_Lyso_43 OD1_Lyso_53 1 0.000000e+00 3.899471e-06 ; 0.354202 -3.899471e-06 3.185000e-06 1.951750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 417 + CE_Lyso_43 O_Lyso_43 1 0.000000e+00 1.852824e-06 ; 0.332904 -1.852824e-06 0.000000e+00 5.757994e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 344 + CE_Lyso_43 N_Lyso_44 1 0.000000e+00 2.610381e-06 ; 0.342551 -2.610381e-06 1.180970e-03 5.298134e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 345 + CE_Lyso_43 CA_Lyso_44 1 0.000000e+00 2.211663e-05 ; 0.409317 -2.211663e-05 1.399745e-03 7.213548e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 346 + CE_Lyso_43 CB_Lyso_44 1 0.000000e+00 6.760332e-06 ; 0.370821 -6.760332e-06 0.000000e+00 1.183487e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 347 + CE_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.264013e-06 ; 0.322463 -1.264013e-06 0.000000e+00 7.464907e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 341 348 + CE_Lyso_43 C_Lyso_44 1 0.000000e+00 3.129163e-06 ; 0.347765 -3.129163e-06 0.000000e+00 1.893021e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 349 + CE_Lyso_43 O_Lyso_44 1 0.000000e+00 2.866787e-06 ; 0.345236 -2.866787e-06 0.000000e+00 4.132101e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 350 + CE_Lyso_43 N_Lyso_45 1 0.000000e+00 4.275631e-06 ; 0.356930 -4.275631e-06 0.000000e+00 4.188342e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 351 + CE_Lyso_43 CA_Lyso_45 1 0.000000e+00 1.969513e-05 ; 0.405381 -1.969513e-05 0.000000e+00 3.282279e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 352 + CE_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.300917e-05 ; 0.391610 -1.300917e-05 0.000000e+00 2.815108e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 353 + CE_Lyso_43 CG_Lyso_45 1 0.000000e+00 1.431857e-05 ; 0.394753 -1.431857e-05 0.000000e+00 3.546559e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 354 + CE_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.189156e-06 ; 0.362737 -5.189156e-06 0.000000e+00 2.255794e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 355 + CE_Lyso_43 OE1_Lyso_45 1 0.000000e+00 3.406487e-06 ; 0.350234 -3.406487e-06 0.000000e+00 1.440630e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 356 + CE_Lyso_43 OE2_Lyso_45 1 0.000000e+00 3.406487e-06 ; 0.350234 -3.406487e-06 0.000000e+00 1.440630e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 357 + CE_Lyso_43 C_Lyso_45 1 0.000000e+00 2.171447e-06 ; 0.337336 -2.171447e-06 0.000000e+00 5.727760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 358 + CE_Lyso_43 O_Lyso_45 1 0.000000e+00 3.025434e-06 ; 0.346789 -3.025434e-06 0.000000e+00 1.138064e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 359 + CE_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.478273e-05 ; 0.395803 -1.478273e-05 0.000000e+00 6.848827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 361 + CE_Lyso_43 CB_Lyso_46 1 0.000000e+00 1.775083e-05 ; 0.401885 -1.775083e-05 0.000000e+00 3.838107e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 362 + CE_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.923534e-05 ; 0.404584 -1.923534e-05 0.000000e+00 1.495823e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 363 + CE_Lyso_43 CD1_Lyso_46 1 0.000000e+00 1.264174e-05 ; 0.390676 -1.264174e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 364 + CE_Lyso_43 CD2_Lyso_46 1 0.000000e+00 1.264174e-05 ; 0.390676 -1.264174e-05 1.267000e-04 1.210683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 341 365 + CE_Lyso_43 CA_Lyso_47 1 0.000000e+00 3.451569e-05 ; 0.424784 -3.451569e-05 0.000000e+00 2.511635e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 369 + CE_Lyso_43 CB_Lyso_47 1 0.000000e+00 1.747951e-05 ; 0.401369 -1.747951e-05 0.000000e+00 3.421237e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 370 + CE_Lyso_43 CG_Lyso_47 1 0.000000e+00 7.612575e-06 ; 0.374508 -7.612575e-06 1.525125e-04 5.397675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 371 + CE_Lyso_43 OD1_Lyso_47 1 0.000000e+00 1.913156e-06 ; 0.333795 -1.913156e-06 0.000000e+00 4.454937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 372 + CE_Lyso_43 OD2_Lyso_47 1 0.000000e+00 1.913156e-06 ; 0.333795 -1.913156e-06 0.000000e+00 4.454937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 341 373 + CE_Lyso_43 CE_Lyso_48 1 0.000000e+00 1.664648e-05 ; 0.399739 -1.664648e-05 0.000000e+00 2.403657e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 381 + CE_Lyso_43 NZ_Lyso_48 1 0.000000e+00 6.645087e-06 ; 0.370290 -6.645087e-06 0.000000e+00 1.993357e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 341 382 CE_Lyso_43 N_Lyso_55 1 4.080938e-03 2.358188e-05 ; 0.423613 1.765557e-01 4.306261e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 428 CE_Lyso_43 CA_Lyso_55 1 5.060698e-03 1.915020e-05 ; 0.394755 3.343394e-01 8.967979e-01 6.448750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 341 429 CE_Lyso_43 CB_Lyso_55 1 9.900838e-03 8.357126e-05 ; 0.451230 2.932426e-01 4.066768e-01 1.312300e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 430 @@ -27165,14 +29807,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_43 N_Lyso_56 1 2.679212e-03 5.549877e-06 ; 0.357037 3.233486e-01 7.258460e-01 5.001250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 341 436 CE_Lyso_43 CA_Lyso_56 1 3.860489e-03 1.129368e-05 ; 0.378180 3.299052e-01 8.234515e-01 1.037200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 341 437 CE_Lyso_43 C_Lyso_56 1 7.299439e-03 6.826142e-05 ; 0.459002 1.951388e-01 6.157426e-02 2.386500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 341 438 - CE_Lyso_43 O_Lyso_56 1 0.000000e+00 2.799351e-06 ; 0.344552 -2.799351e-06 1.132125e-04 5.762500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 341 439 - NZ_Lyso_43 C_Lyso_43 1 0.000000e+00 1.951597e-06 ; 0.334348 -1.951597e-06 7.490775e-04 3.405750e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 343 - NZ_Lyso_43 CA_Lyso_44 1 0.000000e+00 1.434937e-05 ; 0.394823 -1.434937e-05 5.786750e-05 2.720507e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 346 - NZ_Lyso_43 CG_Lyso_47 1 0.000000e+00 3.451463e-06 ; 0.350618 -3.451463e-06 5.001250e-04 4.299507e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 371 - NZ_Lyso_43 OD1_Lyso_47 1 0.000000e+00 8.163376e-07 ; 0.310925 -8.163376e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 372 - NZ_Lyso_43 OD2_Lyso_47 1 0.000000e+00 8.163376e-07 ; 0.310925 -8.163376e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 373 - NZ_Lyso_43 OD1_Lyso_53 1 0.000000e+00 8.778569e-07 ; 0.312813 -8.778569e-07 9.600325e-04 9.515250e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 417 - NZ_Lyso_43 N_Lyso_55 1 0.000000e+00 1.733967e-06 ; 0.331070 -1.733967e-06 5.390950e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 428 + NZ_Lyso_43 C_Lyso_43 1 0.000000e+00 1.691892e-06 ; 0.330393 -1.691892e-06 7.490775e-04 3.405750e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 343 + NZ_Lyso_43 O_Lyso_43 1 0.000000e+00 1.184725e-06 ; 0.320726 -1.184725e-06 0.000000e+00 1.770237e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 344 + NZ_Lyso_43 N_Lyso_44 1 0.000000e+00 7.373793e-07 ; 0.308301 -7.373793e-07 0.000000e+00 1.244739e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 345 + NZ_Lyso_43 CA_Lyso_44 1 0.000000e+00 7.938916e-06 ; 0.375820 -7.938916e-06 5.786750e-05 2.720507e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 346 + NZ_Lyso_43 CB_Lyso_44 1 0.000000e+00 4.861607e-06 ; 0.360771 -4.861607e-06 0.000000e+00 7.283667e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 347 + NZ_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.330413e-06 ; 0.323841 -1.330413e-06 0.000000e+00 4.256637e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 342 348 + NZ_Lyso_43 C_Lyso_44 1 0.000000e+00 1.452185e-06 ; 0.326213 -1.452185e-06 0.000000e+00 1.513006e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 349 + NZ_Lyso_43 O_Lyso_44 1 0.000000e+00 2.098756e-06 ; 0.336380 -2.098756e-06 0.000000e+00 2.774565e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 350 + NZ_Lyso_43 N_Lyso_45 1 0.000000e+00 1.660936e-06 ; 0.329885 -1.660936e-06 0.000000e+00 2.805037e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 342 351 + NZ_Lyso_43 CA_Lyso_45 1 0.000000e+00 9.035053e-06 ; 0.379893 -9.035053e-06 0.000000e+00 2.053113e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 352 + NZ_Lyso_43 CB_Lyso_45 1 0.000000e+00 7.659883e-06 ; 0.374701 -7.659883e-06 0.000000e+00 1.712478e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 353 + NZ_Lyso_43 CG_Lyso_45 1 0.000000e+00 7.495774e-06 ; 0.374026 -7.495774e-06 0.000000e+00 2.066976e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 354 + NZ_Lyso_43 CD_Lyso_45 1 0.000000e+00 2.221521e-06 ; 0.337977 -2.221521e-06 0.000000e+00 1.428725e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 355 + NZ_Lyso_43 OE1_Lyso_45 1 0.000000e+00 1.980692e-06 ; 0.334761 -1.980692e-06 0.000000e+00 9.911352e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 356 + NZ_Lyso_43 OE2_Lyso_45 1 0.000000e+00 1.980692e-06 ; 0.334761 -1.980692e-06 0.000000e+00 9.911352e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 357 + NZ_Lyso_43 C_Lyso_45 1 0.000000e+00 2.864980e-06 ; 0.345218 -2.864980e-06 0.000000e+00 2.827410e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 358 + NZ_Lyso_43 O_Lyso_45 1 0.000000e+00 9.907029e-07 ; 0.315982 -9.907029e-07 0.000000e+00 5.283135e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 342 359 + NZ_Lyso_43 CA_Lyso_46 1 0.000000e+00 1.506290e-05 ; 0.396423 -1.506290e-05 0.000000e+00 3.962355e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 361 + NZ_Lyso_43 CB_Lyso_46 1 0.000000e+00 6.949302e-06 ; 0.371674 -6.949302e-06 0.000000e+00 2.729715e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 362 + NZ_Lyso_43 CG_Lyso_46 1 0.000000e+00 1.130210e-05 ; 0.387047 -1.130210e-05 0.000000e+00 9.368573e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 363 + NZ_Lyso_43 CD1_Lyso_46 1 0.000000e+00 6.222314e-06 ; 0.368267 -6.222314e-06 0.000000e+00 8.117995e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 342 364 + NZ_Lyso_43 CD2_Lyso_46 1 0.000000e+00 6.222314e-06 ; 0.368267 -6.222314e-06 0.000000e+00 8.117995e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 342 365 + NZ_Lyso_43 CA_Lyso_47 1 0.000000e+00 1.391086e-05 ; 0.393803 -1.391086e-05 0.000000e+00 2.223512e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 369 + NZ_Lyso_43 CB_Lyso_47 1 0.000000e+00 7.097910e-06 ; 0.372330 -7.097910e-06 0.000000e+00 3.182827e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 370 + NZ_Lyso_43 CG_Lyso_47 1 0.000000e+00 3.031377e-06 ; 0.346846 -3.031377e-06 5.001250e-04 4.299507e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 371 + NZ_Lyso_43 OD1_Lyso_47 1 0.000000e+00 7.520255e-07 ; 0.308806 -7.520255e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 372 + NZ_Lyso_43 OD2_Lyso_47 1 0.000000e+00 7.520255e-07 ; 0.308806 -7.520255e-07 7.682825e-04 3.242087e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 342 373 + NZ_Lyso_43 CD_Lyso_48 1 0.000000e+00 6.342994e-06 ; 0.368857 -6.342994e-06 0.000000e+00 1.458832e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 380 + NZ_Lyso_43 CE_Lyso_48 1 0.000000e+00 6.676654e-06 ; 0.370436 -6.676654e-06 0.000000e+00 2.059455e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 381 + NZ_Lyso_43 NZ_Lyso_48 1 0.000000e+00 2.728589e-06 ; 0.343818 -2.728589e-06 0.000000e+00 2.011750e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 342 382 NZ_Lyso_43 CA_Lyso_55 1 6.022775e-03 2.896971e-05 ; 0.410858 3.130322e-01 5.951562e-01 7.504750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 342 429 NZ_Lyso_43 CB_Lyso_55 1 6.174152e-03 3.520883e-05 ; 0.422681 2.706718e-01 2.634065e-01 9.620500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 342 430 NZ_Lyso_43 CG_Lyso_55 1 1.248869e-03 1.518183e-06 ; 0.326689 2.568325e-01 2.018233e-01 1.378050e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 342 431 @@ -27187,7 +29851,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_43 N_Lyso_45 1 0.000000e+00 1.277372e-06 ; 0.322745 -1.277372e-06 1.000000e+00 9.542989e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 351 C_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.595932e-06 ; 0.359085 -4.595932e-06 9.999692e-01 8.064981e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 352 C_Lyso_43 CB_Lyso_45 1 0.000000e+00 1.370502e-05 ; 0.393315 -1.370502e-05 4.860793e-01 2.146332e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 353 + C_Lyso_43 CG_Lyso_45 1 0.000000e+00 5.928265e-06 ; 0.366784 -5.928265e-06 0.000000e+00 1.836506e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 354 + C_Lyso_43 CD_Lyso_45 1 0.000000e+00 7.869918e-07 ; 0.309978 -7.869918e-07 0.000000e+00 6.947285e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 355 + C_Lyso_43 OE1_Lyso_45 1 0.000000e+00 7.039807e-07 ; 0.307112 -7.039807e-07 0.000000e+00 2.020257e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 356 + C_Lyso_43 OE2_Lyso_45 1 0.000000e+00 7.039807e-07 ; 0.307112 -7.039807e-07 0.000000e+00 2.020257e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 357 C_Lyso_43 C_Lyso_45 1 3.040081e-03 1.362299e-05 ; 0.406036 1.696047e-01 9.923873e-01 3.795767e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 358 + C_Lyso_43 O_Lyso_45 1 0.000000e+00 4.982124e-07 ; 0.298390 -4.982124e-07 0.000000e+00 3.049545e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 343 359 C_Lyso_43 N_Lyso_46 1 1.712420e-03 2.545036e-06 ; 0.337816 2.880491e-01 9.999820e-01 3.915382e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 360 C_Lyso_43 CA_Lyso_46 1 4.451561e-03 1.812645e-05 ; 0.399607 2.733078e-01 9.999978e-01 5.199640e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 361 C_Lyso_43 CB_Lyso_46 1 3.231221e-03 9.355668e-06 ; 0.377530 2.789963e-01 1.000000e+00 4.660537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 362 @@ -27201,29 +29870,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_43 CG_Lyso_47 1 3.373536e-03 8.376665e-06 ; 0.367986 3.396563e-01 9.934072e-01 3.123550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 371 C_Lyso_43 OD1_Lyso_47 1 2.226014e-03 4.015999e-06 ; 0.348908 3.084625e-01 5.450566e-01 2.750675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 372 C_Lyso_43 OD2_Lyso_47 1 2.226014e-03 4.015999e-06 ; 0.348908 3.084625e-01 5.450566e-01 2.750675e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 343 373 - C_Lyso_43 OG1_Lyso_54 1 0.000000e+00 1.177342e-06 ; 0.320559 -1.177342e-06 1.176512e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 343 424 - C_Lyso_43 CA_Lyso_55 1 0.000000e+00 1.462948e-05 ; 0.395460 -1.462948e-05 6.534075e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 343 429 - C_Lyso_43 C_Lyso_55 1 0.000000e+00 3.407943e-06 ; 0.350247 -3.407943e-06 1.877725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 343 434 - C_Lyso_43 N_Lyso_56 1 0.000000e+00 1.895996e-06 ; 0.333544 -1.895996e-06 2.678675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 343 436 - C_Lyso_43 CA_Lyso_56 1 0.000000e+00 8.380469e-06 ; 0.377519 -8.380469e-06 1.740125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 343 437 O_Lyso_43 O_Lyso_43 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 344 O_Lyso_43 CB_Lyso_44 1 0.000000e+00 3.104465e-05 ; 0.421049 -3.104465e-05 9.999753e-01 9.999215e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 347 - O_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.485654e-06 ; 0.326833 -1.485654e-06 4.185000e-04 1.593339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 348 + O_Lyso_43 OG_Lyso_44 1 0.000000e+00 1.416981e-06 ; 0.325547 -1.416981e-06 4.185000e-04 1.593339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 348 O_Lyso_43 C_Lyso_44 1 0.000000e+00 5.838503e-07 ; 0.302361 -5.838503e-07 9.999887e-01 9.908483e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 349 O_Lyso_43 O_Lyso_44 1 0.000000e+00 3.443510e-06 ; 0.350550 -3.443510e-06 1.000000e+00 9.133612e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 350 O_Lyso_43 N_Lyso_45 1 0.000000e+00 1.894617e-06 ; 0.333524 -1.894617e-06 1.000000e+00 6.895790e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 351 O_Lyso_43 CA_Lyso_45 1 0.000000e+00 4.562754e-06 ; 0.358869 -4.562754e-06 9.995609e-01 5.371789e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 352 - O_Lyso_43 CB_Lyso_45 1 0.000000e+00 2.544649e-06 ; 0.341824 -2.544649e-06 9.016675e-04 2.196113e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 353 - O_Lyso_43 OE1_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 356 - O_Lyso_43 OE2_Lyso_45 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 357 + O_Lyso_43 CB_Lyso_45 1 0.000000e+00 2.400229e-06 ; 0.340164 -2.400229e-06 9.016675e-04 2.196113e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 353 + O_Lyso_43 CG_Lyso_45 1 0.000000e+00 4.316131e-06 ; 0.357211 -4.316131e-06 0.000000e+00 2.113658e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 354 + O_Lyso_43 CD_Lyso_45 1 0.000000e+00 5.307484e-07 ; 0.299967 -5.307484e-07 0.000000e+00 3.326554e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 355 + O_Lyso_43 OE1_Lyso_45 1 0.000000e+00 5.615114e-06 ; 0.365129 -5.615114e-06 0.000000e+00 5.576958e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 356 + O_Lyso_43 OE2_Lyso_45 1 0.000000e+00 5.615114e-06 ; 0.365129 -5.615114e-06 0.000000e+00 5.576958e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 357 O_Lyso_43 C_Lyso_45 1 1.508472e-03 3.135701e-06 ; 0.357245 1.814179e-01 9.524368e-01 2.902230e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 358 O_Lyso_43 O_Lyso_45 1 1.953111e-03 1.243859e-05 ; 0.430534 7.666951e-02 4.132486e-01 9.451189e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 359 O_Lyso_43 N_Lyso_46 1 4.932017e-04 2.363908e-07 ; 0.279748 2.572519e-01 9.995025e-01 7.078432e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 360 O_Lyso_43 CA_Lyso_46 1 1.069686e-03 1.196662e-06 ; 0.322195 2.390458e-01 9.999887e-01 1.005300e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 361 O_Lyso_43 CB_Lyso_46 1 9.071071e-04 8.198285e-07 ; 0.310941 2.509193e-01 9.999889e-01 7.999617e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 344 362 O_Lyso_43 CG_Lyso_46 1 4.798570e-03 2.645670e-05 ; 0.420311 2.175846e-01 9.379442e-01 1.425045e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 363 - O_Lyso_43 CD1_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.655712e-03 7.561487e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 364 - O_Lyso_43 CD2_Lyso_46 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.655712e-03 7.561487e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 365 + O_Lyso_43 CD1_Lyso_46 1 0.000000e+00 4.588194e-06 ; 0.359035 -4.588194e-06 0.000000e+00 5.623502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 364 + O_Lyso_43 CD2_Lyso_46 1 0.000000e+00 4.588194e-06 ; 0.359035 -4.588194e-06 0.000000e+00 5.623502e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 344 365 O_Lyso_43 C_Lyso_46 1 1.817156e-03 2.428571e-06 ; 0.331889 3.399177e-01 9.984180e-01 9.360125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 366 O_Lyso_43 O_Lyso_46 1 6.266126e-03 4.205854e-05 ; 0.434319 2.333909e-01 5.374757e-01 6.024450e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 344 367 O_Lyso_43 N_Lyso_47 1 3.938774e-04 1.140731e-07 ; 0.257219 3.400000e-01 1.000000e+00 2.256925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 368 @@ -27232,7 +29898,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 CG_Lyso_47 1 6.102952e-04 2.738687e-07 ; 0.276694 3.399988e-01 9.999773e-01 8.478125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 371 O_Lyso_43 OD1_Lyso_47 1 6.958532e-04 3.882545e-07 ; 0.286924 3.117876e-01 9.999954e-01 2.479692e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 372 O_Lyso_43 OD2_Lyso_47 1 6.958532e-04 3.882545e-07 ; 0.286924 3.117876e-01 9.999954e-01 2.479692e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 344 373 - O_Lyso_43 C_Lyso_47 1 0.000000e+00 1.308571e-06 ; 0.323395 -1.308571e-06 3.189750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 344 374 O_Lyso_43 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 375 O_Lyso_43 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 384 O_Lyso_43 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 389 @@ -27244,10 +29909,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 CB_Lyso_54 1 3.219468e-03 2.685049e-05 ; 0.450327 9.650639e-02 9.228492e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 423 O_Lyso_43 OG1_Lyso_54 1 1.952926e-03 3.883788e-06 ; 0.354619 2.455027e-01 1.622889e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 344 424 O_Lyso_43 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 427 - O_Lyso_43 CA_Lyso_55 1 0.000000e+00 4.825256e-06 ; 0.360545 -4.825256e-06 5.001300e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 344 429 O_Lyso_43 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 432 O_Lyso_43 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 435 - O_Lyso_43 N_Lyso_56 1 0.000000e+00 6.390480e-07 ; 0.304645 -6.390480e-07 1.646850e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 344 436 O_Lyso_43 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 439 O_Lyso_43 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 446 O_Lyso_43 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 344 454 @@ -27392,11 +30055,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_43 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 344 1284 N_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.904283e-06 ; 0.354238 -3.904283e-06 9.999941e-01 9.998758e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 352 N_Lyso_44 CB_Lyso_45 1 0.000000e+00 5.799165e-06 ; 0.366112 -5.799165e-06 5.111449e-01 2.029531e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 353 - N_Lyso_44 CG_Lyso_45 1 0.000000e+00 3.221233e-06 ; 0.348606 -3.221233e-06 8.473825e-04 1.211018e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 354 + N_Lyso_44 CG_Lyso_45 1 0.000000e+00 2.922954e-06 ; 0.345795 -2.922954e-06 8.473825e-04 1.211018e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 354 N_Lyso_44 C_Lyso_45 1 2.678495e-03 1.324378e-05 ; 0.412750 1.354283e-01 4.358866e-01 3.218124e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 345 358 + N_Lyso_44 O_Lyso_45 1 0.000000e+00 1.946732e-07 ; 0.275915 -1.946732e-07 0.000000e+00 1.267410e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 345 359 N_Lyso_44 N_Lyso_46 1 3.752425e-03 1.154357e-05 ; 0.381363 3.049465e-01 8.161988e-01 2.308695e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 345 360 N_Lyso_44 CA_Lyso_46 1 1.328217e-02 1.363152e-04 ; 0.466172 3.235443e-01 7.285846e-01 9.659600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 361 N_Lyso_44 CB_Lyso_46 1 6.079609e-03 4.788010e-05 ; 0.446046 1.929906e-01 5.908087e-02 4.595700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 362 + N_Lyso_44 CG_Lyso_46 1 0.000000e+00 8.342152e-06 ; 0.377375 -8.342152e-06 0.000000e+00 2.795047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 363 N_Lyso_44 N_Lyso_47 1 1.661212e-03 6.622272e-06 ; 0.398196 1.041797e-01 1.069686e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 345 368 N_Lyso_44 CA_Lyso_47 1 1.057976e-02 1.222527e-04 ; 0.475478 2.288935e-01 1.178925e-01 9.417500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 345 369 N_Lyso_44 CB_Lyso_47 1 8.246305e-03 5.486364e-05 ; 0.433681 3.098662e-01 5.599798e-01 2.807225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 345 370 @@ -27413,8 +30078,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 N_Lyso_46 1 0.000000e+00 3.486504e-06 ; 0.350913 -3.486504e-06 9.999942e-01 4.409114e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 360 CA_Lyso_44 CA_Lyso_46 1 0.000000e+00 2.164572e-05 ; 0.408584 -2.164572e-05 9.999780e-01 4.130686e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 361 CA_Lyso_44 CB_Lyso_46 1 8.814663e-03 1.737019e-04 ; 0.519716 1.118271e-01 8.946512e-01 1.040203e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 362 - CA_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.484928e-05 ; 0.453088 -7.484928e-05 2.574100e-04 1.854394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 363 + CA_Lyso_44 CG_Lyso_46 1 0.000000e+00 5.759142e-05 ; 0.443299 -5.759142e-05 2.574100e-04 1.854394e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 363 + CA_Lyso_44 CD1_Lyso_46 1 0.000000e+00 1.573255e-05 ; 0.397863 -1.573255e-05 0.000000e+00 3.511055e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 346 364 + CA_Lyso_44 CD2_Lyso_46 1 0.000000e+00 1.573255e-05 ; 0.397863 -1.573255e-05 0.000000e+00 3.511055e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 346 365 CA_Lyso_44 C_Lyso_46 1 9.282009e-03 1.191495e-04 ; 0.483885 1.807722e-01 7.971914e-01 2.459542e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 346 366 + CA_Lyso_44 O_Lyso_46 1 0.000000e+00 2.473673e-06 ; 0.341019 -2.473673e-06 0.000000e+00 3.202753e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 346 367 CA_Lyso_44 N_Lyso_47 1 4.910641e-03 2.221052e-05 ; 0.406665 2.714298e-01 9.994581e-01 5.388070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 368 CA_Lyso_44 CA_Lyso_47 1 7.027379e-03 6.017080e-05 ; 0.452306 2.051828e-01 1.000000e+00 1.928827e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 369 CA_Lyso_44 CB_Lyso_47 1 3.018584e-03 1.048822e-05 ; 0.389179 2.171925e-01 9.999986e-01 1.530832e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 370 @@ -27422,6 +30090,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 OD1_Lyso_47 1 1.733485e-03 2.955872e-06 ; 0.345643 2.541526e-01 8.602173e-01 6.466397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 346 372 CA_Lyso_44 OD2_Lyso_47 1 1.733485e-03 2.955872e-06 ; 0.345643 2.541526e-01 8.602173e-01 6.466397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 346 373 CA_Lyso_44 C_Lyso_47 1 1.654009e-02 2.340519e-04 ; 0.491808 2.922156e-01 3.987193e-01 1.412352e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 346 374 + CA_Lyso_44 O_Lyso_47 1 0.000000e+00 4.579237e-06 ; 0.358977 -4.579237e-06 0.000000e+00 2.817580e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 346 375 CA_Lyso_44 N_Lyso_48 1 1.206449e-02 1.106470e-04 ; 0.457515 3.288652e-01 8.071364e-01 5.627250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 346 376 CA_Lyso_44 CA_Lyso_48 1 3.683360e-02 1.024123e-03 ; 0.550408 3.311892e-01 8.440501e-01 7.786225e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 377 CA_Lyso_44 CB_Lyso_48 1 2.419173e-02 4.463202e-04 ; 0.514040 3.278137e-01 7.909695e-01 6.415175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 378 @@ -27429,7 +30098,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_44 CD_Lyso_48 1 1.328840e-02 1.744142e-04 ; 0.485681 2.531066e-01 2.232547e-01 1.712362e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 380 CA_Lyso_44 CE_Lyso_48 1 5.325541e-03 3.504931e-05 ; 0.432898 2.022963e-01 1.824842e-01 3.720835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 346 381 CA_Lyso_44 NZ_Lyso_48 1 4.568948e-03 2.897521e-05 ; 0.430231 1.801134e-01 9.033935e-02 2.822765e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 346 382 - CA_Lyso_44 CA_Lyso_55 1 0.000000e+00 1.088335e-04 ; 0.467445 -1.088335e-04 1.918000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 346 429 CB_Lyso_44 CA_Lyso_45 1 0.000000e+00 3.241817e-05 ; 0.422570 -3.241817e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 352 CB_Lyso_44 CB_Lyso_45 1 0.000000e+00 1.952101e-05 ; 0.405081 -1.952101e-05 8.630535e-01 5.753697e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 353 CB_Lyso_44 CG_Lyso_45 1 3.288534e-03 3.780827e-05 ; 0.475077 7.150852e-02 6.852129e-01 1.730736e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 354 @@ -27437,15 +30105,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_44 OE1_Lyso_45 1 9.945248e-04 3.435592e-06 ; 0.388804 7.197302e-02 9.262435e-03 2.318722e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 356 CB_Lyso_44 OE2_Lyso_45 1 9.945248e-04 3.435592e-06 ; 0.388804 7.197302e-02 9.262435e-03 2.318722e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 357 CB_Lyso_44 C_Lyso_45 1 0.000000e+00 9.250318e-05 ; 0.461154 -9.250318e-05 3.103240e-02 5.960810e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 358 + CB_Lyso_44 O_Lyso_45 1 0.000000e+00 1.948952e-06 ; 0.334311 -1.948952e-06 0.000000e+00 2.425679e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 359 + CB_Lyso_44 N_Lyso_46 1 0.000000e+00 3.266182e-06 ; 0.349009 -3.266182e-06 0.000000e+00 1.170600e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 347 360 + CB_Lyso_44 CA_Lyso_46 1 0.000000e+00 2.713586e-05 ; 0.416353 -2.713586e-05 0.000000e+00 1.505262e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 361 + CB_Lyso_44 CB_Lyso_46 1 0.000000e+00 1.227373e-05 ; 0.389716 -1.227373e-05 0.000000e+00 6.961810e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 362 + CB_Lyso_44 CG_Lyso_46 1 0.000000e+00 3.247860e-05 ; 0.422636 -3.247860e-05 0.000000e+00 1.243361e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 363 + CB_Lyso_44 CD1_Lyso_46 1 0.000000e+00 1.046974e-05 ; 0.384587 -1.046974e-05 0.000000e+00 5.994061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 364 + CB_Lyso_44 CD2_Lyso_46 1 0.000000e+00 1.046974e-05 ; 0.384587 -1.046974e-05 0.000000e+00 5.994061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 365 + CB_Lyso_44 C_Lyso_46 1 0.000000e+00 3.741789e-06 ; 0.352985 -3.741789e-06 0.000000e+00 3.021034e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 366 + CB_Lyso_44 O_Lyso_46 1 0.000000e+00 2.659997e-06 ; 0.343089 -2.659997e-06 0.000000e+00 3.985143e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 367 + CB_Lyso_44 N_Lyso_47 1 0.000000e+00 1.430976e-06 ; 0.325814 -1.430976e-06 0.000000e+00 6.991310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 347 368 CB_Lyso_44 CA_Lyso_47 1 6.579905e-03 1.509822e-04 ; 0.533070 7.168917e-02 1.059831e-01 2.667671e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 369 CB_Lyso_44 CB_Lyso_47 1 8.550170e-03 1.027473e-04 ; 0.478593 1.778767e-01 5.774850e-01 1.883780e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 370 CB_Lyso_44 CG_Lyso_47 1 2.787400e-03 2.388190e-05 ; 0.452354 8.133353e-02 7.563478e-02 1.581319e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 371 CB_Lyso_44 OD1_Lyso_47 1 8.378009e-04 2.036483e-06 ; 0.366682 8.616699e-02 5.593148e-02 1.065519e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 372 CB_Lyso_44 OD2_Lyso_47 1 8.378009e-04 2.036483e-06 ; 0.366682 8.616699e-02 5.593148e-02 1.065519e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 347 373 + CB_Lyso_44 C_Lyso_47 1 0.000000e+00 6.801710e-06 ; 0.371009 -6.801710e-06 0.000000e+00 2.335922e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 347 374 + CB_Lyso_44 O_Lyso_47 1 0.000000e+00 2.296855e-06 ; 0.338918 -2.296855e-06 0.000000e+00 3.589392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 347 375 + CB_Lyso_44 CA_Lyso_48 1 0.000000e+00 3.308079e-05 ; 0.423283 -3.308079e-05 0.000000e+00 1.869827e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 347 377 CB_Lyso_44 CG_Lyso_48 1 9.498515e-03 1.302610e-04 ; 0.489245 1.731558e-01 9.913267e-02 3.541265e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 379 CB_Lyso_44 CD_Lyso_48 1 7.004361e-03 6.916118e-05 ; 0.463179 1.773432e-01 1.519086e-01 5.006452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 380 CB_Lyso_44 CE_Lyso_48 1 2.683506e-03 1.119788e-05 ; 0.401241 1.607717e-01 1.755189e-01 7.957180e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 347 381 CB_Lyso_44 NZ_Lyso_48 1 2.097681e-03 6.965471e-06 ; 0.386250 1.579313e-01 1.170947e-01 5.606732e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 347 382 + CB_Lyso_44 CB_Lyso_49 1 0.000000e+00 1.191542e-05 ; 0.388755 -1.191542e-05 0.000000e+00 1.803880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 347 387 OG_Lyso_44 O_Lyso_44 1 0.000000e+00 3.112124e-06 ; 0.347607 -3.112124e-06 5.397294e-01 6.489255e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 350 OG_Lyso_44 N_Lyso_45 1 0.000000e+00 1.001140e-06 ; 0.316258 -1.001140e-06 6.156554e-01 6.765873e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 351 OG_Lyso_44 CA_Lyso_45 1 0.000000e+00 7.689305e-06 ; 0.374821 -7.689305e-06 5.093672e-01 4.859905e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 352 @@ -27454,11 +30136,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_44 CD_Lyso_45 1 0.000000e+00 1.757031e-05 ; 0.401543 -1.757031e-05 1.120429e-02 3.712167e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 355 OG_Lyso_44 OE1_Lyso_45 1 3.485482e-04 4.128135e-07 ; 0.325273 7.357190e-02 6.062610e-03 1.471707e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 356 OG_Lyso_44 OE2_Lyso_45 1 3.485482e-04 4.128135e-07 ; 0.325273 7.357190e-02 6.062610e-03 1.471707e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 357 + OG_Lyso_44 C_Lyso_45 1 0.000000e+00 9.655435e-07 ; 0.315305 -9.655435e-07 0.000000e+00 1.235907e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 358 + OG_Lyso_44 O_Lyso_45 1 0.000000e+00 5.270966e-07 ; 0.299795 -5.270966e-07 0.000000e+00 9.541090e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 359 + OG_Lyso_44 N_Lyso_46 1 0.000000e+00 6.369729e-07 ; 0.304563 -6.369729e-07 0.000000e+00 3.381012e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 360 + OG_Lyso_44 CA_Lyso_46 1 0.000000e+00 4.553299e-06 ; 0.358807 -4.553299e-06 0.000000e+00 4.700360e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 361 + OG_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.829621e-06 ; 0.344861 -2.829621e-06 0.000000e+00 3.006459e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 362 + OG_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.875274e-06 ; 0.375568 -7.875274e-06 0.000000e+00 5.191579e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 363 + OG_Lyso_44 CD1_Lyso_46 1 0.000000e+00 2.975442e-06 ; 0.346308 -2.975442e-06 0.000000e+00 1.884187e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 348 364 + OG_Lyso_44 CD2_Lyso_46 1 0.000000e+00 2.975442e-06 ; 0.346308 -2.975442e-06 0.000000e+00 1.884187e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 348 365 + OG_Lyso_44 C_Lyso_46 1 0.000000e+00 9.446322e-07 ; 0.314730 -9.446322e-07 0.000000e+00 1.321818e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 366 + OG_Lyso_44 O_Lyso_46 1 0.000000e+00 1.154938e-06 ; 0.320047 -1.154938e-06 0.000000e+00 2.105308e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 367 + OG_Lyso_44 N_Lyso_47 1 0.000000e+00 7.420047e-07 ; 0.308461 -7.420047e-07 0.000000e+00 3.150155e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 348 368 + OG_Lyso_44 CA_Lyso_47 1 0.000000e+00 3.952395e-06 ; 0.354600 -3.952395e-06 0.000000e+00 1.055173e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 348 369 OG_Lyso_44 CB_Lyso_47 1 0.000000e+00 5.391452e-06 ; 0.363894 -5.391452e-06 2.108950e-03 8.993497e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 370 - OG_Lyso_44 CG_Lyso_47 1 0.000000e+00 1.135406e-06 ; 0.319592 -1.135406e-06 2.909025e-04 7.039477e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 371 + OG_Lyso_44 CG_Lyso_47 1 0.000000e+00 8.561292e-07 ; 0.312161 -8.561292e-07 2.909025e-04 7.039477e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 348 371 OG_Lyso_44 OD1_Lyso_47 1 0.000000e+00 2.967767e-07 ; 0.285783 -2.967767e-07 5.198242e-03 5.508102e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 372 OG_Lyso_44 OD2_Lyso_47 1 0.000000e+00 2.967767e-07 ; 0.285783 -2.967767e-07 5.198242e-03 5.508102e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 348 373 - OG_Lyso_44 CB_Lyso_48 1 0.000000e+00 3.234096e-06 ; 0.348722 -3.234096e-06 4.996575e-04 9.814950e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 378 + OG_Lyso_44 O_Lyso_47 1 0.000000e+00 3.801844e-07 ; 0.291742 -3.801844e-07 0.000000e+00 1.949012e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 348 375 OG_Lyso_44 CG_Lyso_48 1 2.167459e-03 9.860504e-06 ; 0.407060 1.191085e-01 1.899865e-02 1.920157e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 379 OG_Lyso_44 CD_Lyso_48 1 9.860812e-04 1.979300e-06 ; 0.355167 1.228156e-01 2.783594e-02 2.619625e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 380 OG_Lyso_44 CE_Lyso_48 1 4.413442e-04 3.613363e-07 ; 0.305860 1.347669e-01 6.237840e-02 4.664352e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 348 381 @@ -27471,7 +30165,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_44 N_Lyso_46 1 0.000000e+00 1.083078e-06 ; 0.318338 -1.083078e-06 1.000000e+00 9.370416e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 349 360 C_Lyso_44 CA_Lyso_46 1 0.000000e+00 4.350352e-06 ; 0.357446 -4.350352e-06 9.999904e-01 7.299609e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 361 C_Lyso_44 CB_Lyso_46 1 0.000000e+00 1.349738e-05 ; 0.392814 -1.349738e-05 4.968195e-01 1.485533e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 349 362 + C_Lyso_44 CG_Lyso_46 1 0.000000e+00 1.229172e-05 ; 0.389763 -1.229172e-05 0.000000e+00 2.200853e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 363 + C_Lyso_44 CD1_Lyso_46 1 0.000000e+00 3.400689e-06 ; 0.350185 -3.400689e-06 0.000000e+00 2.830707e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 349 364 + C_Lyso_44 CD2_Lyso_46 1 0.000000e+00 3.400689e-06 ; 0.350185 -3.400689e-06 0.000000e+00 2.830707e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 349 365 C_Lyso_44 C_Lyso_46 1 3.436545e-03 1.672329e-05 ; 0.411655 1.765478e-01 9.541689e-01 3.193156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 349 366 + C_Lyso_44 O_Lyso_46 1 0.000000e+00 4.874905e-07 ; 0.297850 -4.874905e-07 0.000000e+00 2.632284e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 349 367 C_Lyso_44 N_Lyso_47 1 2.085782e-03 3.934870e-06 ; 0.351515 2.764059e-01 9.998872e-01 4.898177e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 349 368 C_Lyso_44 CA_Lyso_47 1 4.791267e-03 2.262126e-05 ; 0.409585 2.537020e-01 1.000000e+00 7.582617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 349 369 C_Lyso_44 CB_Lyso_47 1 3.480748e-03 1.155147e-05 ; 0.386214 2.622092e-01 9.997599e-01 6.436070e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 349 370 @@ -27496,7 +30194,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_44 O_Lyso_45 1 0.000000e+00 3.690754e-06 ; 0.352582 -3.690754e-06 9.999876e-01 8.618671e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 350 359 O_Lyso_44 N_Lyso_46 1 0.000000e+00 2.077640e-06 ; 0.336097 -2.077640e-06 9.992032e-01 5.811760e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 350 360 O_Lyso_44 CA_Lyso_46 1 0.000000e+00 5.254334e-06 ; 0.363114 -5.254334e-06 9.894104e-01 4.291432e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 350 361 - O_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.549892e-06 ; 0.341882 -2.549892e-06 4.032750e-04 1.455403e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 362 + O_Lyso_44 CB_Lyso_46 1 0.000000e+00 2.157576e-06 ; 0.337156 -2.157576e-06 4.032750e-04 1.455403e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 362 + O_Lyso_44 CG_Lyso_46 1 0.000000e+00 7.289196e-06 ; 0.373156 -7.289196e-06 0.000000e+00 2.244282e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 350 363 + O_Lyso_44 CD1_Lyso_46 1 0.000000e+00 3.382283e-06 ; 0.350026 -3.382283e-06 0.000000e+00 9.389727e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 350 364 + O_Lyso_44 CD2_Lyso_46 1 0.000000e+00 3.382283e-06 ; 0.350026 -3.382283e-06 0.000000e+00 9.389727e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 350 365 O_Lyso_44 C_Lyso_46 1 1.913265e-03 4.749769e-06 ; 0.367973 1.926715e-01 7.788885e-01 1.911281e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 350 366 O_Lyso_44 O_Lyso_46 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.751339e-01 7.422752e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 350 367 O_Lyso_44 N_Lyso_47 1 7.614182e-04 5.492973e-07 ; 0.299477 2.638633e-01 9.901552e-01 6.174542e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 350 368 @@ -27514,7 +30215,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_44 CD_Lyso_48 1 1.328257e-03 1.533006e-06 ; 0.323875 2.877136e-01 3.656320e-01 2.684125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 380 O_Lyso_44 CE_Lyso_48 1 6.404024e-04 3.817978e-07 ; 0.290110 2.685422e-01 2.528301e-01 5.542125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 350 381 O_Lyso_44 NZ_Lyso_48 1 2.627052e-04 8.374853e-08 ; 0.261367 2.060155e-01 7.590941e-02 6.698225e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 350 382 - O_Lyso_44 C_Lyso_48 1 0.000000e+00 1.173533e-06 ; 0.320473 -1.173533e-06 9.284250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 350 383 O_Lyso_44 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 384 O_Lyso_44 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 389 O_Lyso_44 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 350 397 @@ -27672,10 +30372,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_45 OE2_Lyso_45 1 4.936733e-04 5.110836e-07 ; 0.318060 1.192140e-01 3.611537e-01 3.642703e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 357 N_Lyso_45 CA_Lyso_46 1 0.000000e+00 4.130126e-06 ; 0.355902 -4.130126e-06 9.999951e-01 9.999323e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 361 N_Lyso_45 CB_Lyso_46 1 0.000000e+00 5.482469e-06 ; 0.364403 -5.482469e-06 6.233029e-01 2.016562e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 362 + N_Lyso_45 CG_Lyso_46 1 0.000000e+00 6.484855e-06 ; 0.369537 -6.484855e-06 0.000000e+00 1.943118e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 363 + N_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.733222e-06 ; 0.331058 -1.733222e-06 0.000000e+00 1.737376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 351 364 + N_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.733222e-06 ; 0.331058 -1.733222e-06 0.000000e+00 1.737376e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 351 365 N_Lyso_45 C_Lyso_46 1 1.945965e-03 9.840538e-06 ; 0.414299 9.620356e-02 3.123066e-01 4.904680e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 351 366 + N_Lyso_45 O_Lyso_46 1 0.000000e+00 2.345381e-07 ; 0.280232 -2.345381e-07 0.000000e+00 1.969799e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 351 367 N_Lyso_45 N_Lyso_47 1 3.019090e-03 1.033675e-05 ; 0.388226 2.204490e-01 5.005978e-01 7.197857e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 351 368 N_Lyso_45 CA_Lyso_47 1 1.046784e-02 1.120199e-04 ; 0.469432 2.445450e-01 5.137637e-01 4.646302e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 369 N_Lyso_45 CB_Lyso_47 1 4.229336e-03 3.298978e-05 ; 0.445333 1.355517e-01 3.417606e-02 2.517215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 370 + N_Lyso_45 OD1_Lyso_47 1 0.000000e+00 3.972243e-07 ; 0.292810 -3.972243e-07 0.000000e+00 1.668785e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 372 + N_Lyso_45 OD2_Lyso_47 1 0.000000e+00 3.972243e-07 ; 0.292810 -3.972243e-07 0.000000e+00 1.668785e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 351 373 N_Lyso_45 N_Lyso_48 1 1.951417e-03 7.718465e-06 ; 0.397677 1.233415e-01 1.546646e-02 1.197500e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 351 376 N_Lyso_45 CA_Lyso_48 1 1.104109e-02 1.254570e-04 ; 0.474148 2.429232e-01 1.544301e-01 1.433750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 351 377 N_Lyso_45 CB_Lyso_48 1 7.828227e-03 4.883981e-05 ; 0.429060 3.136844e-01 6.026723e-01 1.635725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 351 378 @@ -27687,14 +30393,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_45 OE2_Lyso_45 1 0.000000e+00 4.998880e-07 ; 0.298474 -4.998880e-07 9.999676e-01 9.800091e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 357 CA_Lyso_45 CB_Lyso_46 1 0.000000e+00 4.914161e-05 ; 0.437476 -4.914161e-05 9.999797e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 362 CA_Lyso_45 CG_Lyso_46 1 0.000000e+00 7.241861e-04 ; 0.547420 -7.241861e-04 9.586932e-01 9.964167e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 363 - CA_Lyso_45 CD1_Lyso_46 1 0.000000e+00 3.126194e-05 ; 0.421293 -3.126194e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 364 - CA_Lyso_45 CD2_Lyso_46 1 0.000000e+00 3.126194e-05 ; 0.421293 -3.126194e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 365 + CA_Lyso_45 CD1_Lyso_46 1 0.000000e+00 2.484009e-05 ; 0.413297 -2.484009e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 364 + CA_Lyso_45 CD2_Lyso_46 1 0.000000e+00 2.484009e-05 ; 0.413297 -2.484009e-05 2.454425e-04 2.183807e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 365 CA_Lyso_45 C_Lyso_46 1 0.000000e+00 1.006289e-05 ; 0.383319 -1.006289e-05 9.999751e-01 9.999985e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 366 CA_Lyso_45 O_Lyso_46 1 0.000000e+00 4.098577e-05 ; 0.430910 -4.098577e-05 1.714884e-01 7.135144e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 352 367 CA_Lyso_45 N_Lyso_47 1 0.000000e+00 4.700300e-06 ; 0.359758 -4.700300e-06 9.999985e-01 4.734816e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 352 368 CA_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.505618e-05 ; 0.413596 -2.505618e-05 9.999970e-01 4.499947e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 369 CA_Lyso_45 CB_Lyso_47 1 8.874176e-03 1.817827e-04 ; 0.523083 1.083038e-01 7.716364e-01 9.601103e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 370 + CA_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.877428e-06 ; 0.375577 -7.877428e-06 0.000000e+00 3.942295e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 371 + CA_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.347397e-06 ; 0.339533 -2.347397e-06 0.000000e+00 2.590964e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 372 + CA_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.347397e-06 ; 0.339533 -2.347397e-06 0.000000e+00 2.590964e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 352 373 CA_Lyso_45 C_Lyso_47 1 9.999677e-03 1.328093e-04 ; 0.486639 1.882277e-01 7.539325e-01 2.015202e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 352 374 + CA_Lyso_45 O_Lyso_47 1 0.000000e+00 2.573241e-06 ; 0.342142 -2.573241e-06 0.000000e+00 3.450259e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 352 375 CA_Lyso_45 N_Lyso_48 1 5.569527e-03 2.462774e-05 ; 0.405136 3.148851e-01 9.999651e-01 2.336140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 352 376 CA_Lyso_45 CA_Lyso_48 1 8.417026e-03 7.024500e-05 ; 0.450377 2.521401e-01 9.999902e-01 7.813902e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 352 377 CA_Lyso_45 CB_Lyso_48 1 3.530711e-03 1.188089e-05 ; 0.387107 2.623104e-01 1.000000e+00 6.425092e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 352 378 @@ -27708,57 +30418,103 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_45 CB_Lyso_49 1 2.133214e-02 3.436147e-04 ; 0.502543 3.310832e-01 8.423310e-01 1.188857e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 352 387 CB_Lyso_45 CA_Lyso_46 1 0.000000e+00 2.850157e-05 ; 0.418060 -2.850157e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 361 CB_Lyso_45 CB_Lyso_46 1 0.000000e+00 2.083418e-05 ; 0.407285 -2.083418e-05 9.555282e-01 5.077840e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 362 - CB_Lyso_45 CG_Lyso_46 1 0.000000e+00 5.772185e-05 ; 0.443382 -5.772185e-05 7.652500e-06 2.690150e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 363 + CB_Lyso_45 CG_Lyso_46 1 0.000000e+00 3.225156e-05 ; 0.422389 -3.225156e-05 7.652500e-06 2.690150e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 363 + CB_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.039503e-05 ; 0.384358 -1.039503e-05 0.000000e+00 5.400052e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 364 + CB_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.039503e-05 ; 0.384358 -1.039503e-05 0.000000e+00 5.400052e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 365 CB_Lyso_45 C_Lyso_46 1 0.000000e+00 9.945796e-05 ; 0.463949 -9.945796e-05 2.391743e-02 5.912913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 366 + CB_Lyso_45 O_Lyso_46 1 0.000000e+00 1.959967e-06 ; 0.334468 -1.959967e-06 0.000000e+00 2.568177e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 353 367 + CB_Lyso_45 N_Lyso_47 1 0.000000e+00 3.047907e-06 ; 0.347003 -3.047907e-06 0.000000e+00 9.238998e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 353 368 + CB_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.607196e-05 ; 0.414968 -2.607196e-05 0.000000e+00 1.322930e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 369 + CB_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.196735e-05 ; 0.388896 -1.196735e-05 0.000000e+00 5.528241e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 370 + CB_Lyso_45 CG_Lyso_47 1 0.000000e+00 4.714161e-06 ; 0.359846 -4.714161e-06 0.000000e+00 3.285398e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 371 + CB_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.119825e-06 ; 0.336660 -2.119825e-06 0.000000e+00 2.336962e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 353 372 + CB_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.119825e-06 ; 0.336660 -2.119825e-06 0.000000e+00 2.336962e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 353 373 + CB_Lyso_45 C_Lyso_47 1 0.000000e+00 3.287689e-06 ; 0.349200 -3.287689e-06 0.000000e+00 2.097532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 353 374 + CB_Lyso_45 O_Lyso_47 1 0.000000e+00 2.228988e-06 ; 0.338072 -2.228988e-06 0.000000e+00 3.472258e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 353 375 + CB_Lyso_45 N_Lyso_48 1 0.000000e+00 3.835819e-06 ; 0.353716 -3.835819e-06 0.000000e+00 1.914680e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 353 376 CB_Lyso_45 CA_Lyso_48 1 1.095721e-02 2.557351e-04 ; 0.534583 1.173680e-01 8.451742e-02 8.832932e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 377 CB_Lyso_45 CB_Lyso_48 1 1.172083e-02 1.490716e-04 ; 0.483140 2.303891e-01 5.443235e-01 6.464007e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 378 CB_Lyso_45 CG_Lyso_48 1 3.862441e-03 3.885373e-05 ; 0.464617 9.599112e-02 3.946922e-02 6.223912e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 379 CB_Lyso_45 CD_Lyso_48 1 7.463377e-03 8.396935e-05 ; 0.473367 1.658402e-01 1.240279e-01 5.100317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 380 CB_Lyso_45 CE_Lyso_48 1 6.283494e-03 5.531692e-05 ; 0.454405 1.784368e-01 1.917748e-01 6.188707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 353 381 CB_Lyso_45 NZ_Lyso_48 1 3.906766e-03 2.881465e-05 ; 0.441197 1.324224e-01 6.979725e-02 5.459940e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 353 382 - CB_Lyso_45 CA_Lyso_49 1 0.000000e+00 5.900857e-05 ; 0.444198 -5.900857e-05 5.367500e-06 1.316403e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 353 386 CB_Lyso_45 CB_Lyso_49 1 4.614235e-03 6.773130e-05 ; 0.494821 7.858688e-02 7.826002e-03 1.725010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 353 387 CG_Lyso_45 O_Lyso_45 1 0.000000e+00 7.238885e-06 ; 0.372940 -7.238885e-06 9.959967e-01 9.676747e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 359 CG_Lyso_45 N_Lyso_46 1 0.000000e+00 3.926321e-05 ; 0.429370 -3.926321e-05 9.990663e-01 9.915999e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 360 CG_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.551636e-04 ; 0.481466 -1.551636e-04 5.620045e-01 8.149463e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 361 CG_Lyso_45 CB_Lyso_46 1 0.000000e+00 2.418402e-04 ; 0.499606 -2.418402e-04 6.689340e-03 1.633458e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 362 + CG_Lyso_45 CG_Lyso_46 1 0.000000e+00 3.819162e-05 ; 0.428381 -3.819162e-05 0.000000e+00 1.043153e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 363 + CG_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.231639e-05 ; 0.389829 -1.231639e-05 0.000000e+00 3.409425e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 364 + CG_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.231639e-05 ; 0.389829 -1.231639e-05 0.000000e+00 3.409425e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 365 + CG_Lyso_45 C_Lyso_46 1 0.000000e+00 6.502422e-06 ; 0.369621 -6.502422e-06 0.000000e+00 2.691950e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 366 + CG_Lyso_45 O_Lyso_46 1 0.000000e+00 3.314820e-06 ; 0.349439 -3.314820e-06 0.000000e+00 1.841277e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 367 + CG_Lyso_45 N_Lyso_47 1 0.000000e+00 3.321707e-06 ; 0.349500 -3.321707e-06 0.000000e+00 5.956788e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 368 + CG_Lyso_45 CA_Lyso_47 1 0.000000e+00 2.769209e-05 ; 0.417058 -2.769209e-05 0.000000e+00 1.278141e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 369 + CG_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.631391e-05 ; 0.399068 -1.631391e-05 0.000000e+00 4.772461e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 370 + CG_Lyso_45 CG_Lyso_47 1 0.000000e+00 5.095275e-06 ; 0.362185 -5.095275e-06 0.000000e+00 3.689691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 371 + CG_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.244224e-06 ; 0.338264 -2.244224e-06 0.000000e+00 2.548168e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 354 372 + CG_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.244224e-06 ; 0.338264 -2.244224e-06 0.000000e+00 2.548168e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 354 373 + CG_Lyso_45 C_Lyso_47 1 0.000000e+00 3.408401e-06 ; 0.350251 -3.408401e-06 0.000000e+00 1.580521e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 354 374 + CG_Lyso_45 O_Lyso_47 1 0.000000e+00 3.494951e-06 ; 0.350984 -3.494951e-06 0.000000e+00 2.338802e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 354 375 CG_Lyso_45 CA_Lyso_48 1 0.000000e+00 8.719452e-05 ; 0.458889 -8.719452e-05 1.596775e-02 7.767055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 377 CG_Lyso_45 CB_Lyso_48 1 9.327438e-03 1.181189e-04 ; 0.482791 1.841388e-01 1.723833e-01 4.984852e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 378 CG_Lyso_45 CG_Lyso_48 1 3.486719e-03 3.400733e-05 ; 0.462231 8.937196e-02 3.709104e-02 6.643395e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 379 CG_Lyso_45 CD_Lyso_48 1 7.016371e-03 6.822396e-05 ; 0.461995 1.803965e-01 1.891474e-01 5.878027e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 380 CG_Lyso_45 CE_Lyso_48 1 4.395223e-03 2.834710e-05 ; 0.431441 1.703700e-01 2.484564e-01 9.364240e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 354 381 CG_Lyso_45 NZ_Lyso_48 1 3.181984e-03 1.550242e-05 ; 0.411734 1.632813e-01 1.804404e-01 7.794650e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 354 382 - CG_Lyso_45 N_Lyso_49 1 0.000000e+00 4.066695e-06 ; 0.355443 -4.066695e-06 7.189700e-04 2.125100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 354 385 CG_Lyso_45 CA_Lyso_49 1 1.316161e-02 2.818747e-04 ; 0.526976 1.536393e-01 3.688680e-02 1.918280e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 354 386 CG_Lyso_45 CB_Lyso_49 1 6.601920e-03 6.507697e-05 ; 0.463048 1.674377e-01 7.320181e-02 2.919105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 354 387 CD_Lyso_45 C_Lyso_45 1 0.000000e+00 1.720661e-06 ; 0.330858 -1.720661e-06 9.969213e-01 7.147292e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 358 CD_Lyso_45 O_Lyso_45 1 0.000000e+00 4.542181e-07 ; 0.296100 -4.542181e-07 3.250702e-01 1.166813e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 359 CD_Lyso_45 N_Lyso_46 1 0.000000e+00 2.162233e-05 ; 0.408547 -2.162233e-05 1.023724e-02 1.027903e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 360 CD_Lyso_45 CA_Lyso_46 1 0.000000e+00 7.018092e-06 ; 0.371979 -7.018092e-06 3.359110e-03 6.439997e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 361 + CD_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.942357e-06 ; 0.334216 -1.942357e-06 0.000000e+00 5.897870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 362 + CD_Lyso_45 CG_Lyso_46 1 0.000000e+00 7.094302e-06 ; 0.372314 -7.094302e-06 0.000000e+00 2.070070e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 363 + CD_Lyso_45 CD1_Lyso_46 1 0.000000e+00 2.876705e-06 ; 0.345336 -2.876705e-06 0.000000e+00 6.618222e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 364 + CD_Lyso_45 CD2_Lyso_46 1 0.000000e+00 2.876705e-06 ; 0.345336 -2.876705e-06 0.000000e+00 6.618222e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 365 + CD_Lyso_45 C_Lyso_46 1 0.000000e+00 8.302776e-07 ; 0.311364 -8.302776e-07 0.000000e+00 7.752275e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 366 + CD_Lyso_45 O_Lyso_46 1 0.000000e+00 4.698712e-07 ; 0.296937 -4.698712e-07 0.000000e+00 2.416606e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 367 + CD_Lyso_45 N_Lyso_47 1 0.000000e+00 1.627209e-06 ; 0.329322 -1.627209e-06 0.000000e+00 2.415130e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 368 + CD_Lyso_45 CA_Lyso_47 1 0.000000e+00 6.039394e-06 ; 0.367352 -6.039394e-06 0.000000e+00 1.591120e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 369 + CD_Lyso_45 CB_Lyso_47 1 0.000000e+00 4.047005e-06 ; 0.355299 -4.047005e-06 0.000000e+00 1.646724e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 370 + CD_Lyso_45 CG_Lyso_47 1 0.000000e+00 1.100907e-06 ; 0.318771 -1.100907e-06 0.000000e+00 1.008898e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 371 + CD_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.055457e-07 ; 0.293317 -4.055457e-07 0.000000e+00 9.419080e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 355 372 + CD_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.055457e-07 ; 0.293317 -4.055457e-07 0.000000e+00 9.419080e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 355 373 + CD_Lyso_45 C_Lyso_47 1 0.000000e+00 2.805529e-06 ; 0.344615 -2.805529e-06 0.000000e+00 2.426195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 355 374 + CD_Lyso_45 O_Lyso_47 1 0.000000e+00 5.331878e-07 ; 0.300082 -5.331878e-07 0.000000e+00 9.800817e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 355 375 CD_Lyso_45 CA_Lyso_48 1 4.659735e-03 6.390839e-05 ; 0.489252 8.493852e-02 1.632325e-02 3.184035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 377 CD_Lyso_45 CB_Lyso_48 1 6.246064e-03 3.943277e-05 ; 0.429908 2.473406e-01 3.518331e-01 3.015212e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 378 CD_Lyso_45 CG_Lyso_48 1 4.692463e-03 2.794090e-05 ; 0.425736 1.970159e-01 1.900212e-01 4.288895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 379 CD_Lyso_45 CD_Lyso_48 1 2.738605e-03 7.947667e-06 ; 0.377675 2.359169e-01 5.110608e-01 5.456595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 380 CD_Lyso_45 CE_Lyso_48 1 1.069685e-03 1.446188e-06 ; 0.332528 1.978003e-01 3.719675e-01 8.269767e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 355 381 CD_Lyso_45 NZ_Lyso_48 1 5.242181e-04 3.581998e-07 ; 0.296781 1.917956e-01 3.021334e-01 7.539947e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 355 382 - CD_Lyso_45 N_Lyso_49 1 0.000000e+00 1.977102e-06 ; 0.334710 -1.977102e-06 1.884150e-04 2.371675e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 355 385 CD_Lyso_45 CA_Lyso_49 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 7.269982e-03 2.568433e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 355 386 CD_Lyso_45 CB_Lyso_49 1 0.000000e+00 5.573292e-05 ; 0.442089 -5.573292e-05 1.063937e-02 4.005942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 387 + CD_Lyso_45 CD_Lyso_50 1 0.000000e+00 4.797279e-06 ; 0.360371 -4.797279e-06 0.000000e+00 1.590060e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 355 395 OE1_Lyso_45 OE1_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 356 OE1_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 357 OE1_Lyso_45 C_Lyso_45 1 1.045886e-03 2.240490e-06 ; 0.359040 1.220579e-01 3.958677e-01 3.780204e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 358 OE1_Lyso_45 O_Lyso_45 1 6.285084e-04 1.207221e-06 ; 0.352570 8.180415e-02 5.414338e-01 1.121787e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 359 - OE1_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 367 - OE1_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 372 - OE1_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 356 373 - OE1_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 375 + OE1_Lyso_45 N_Lyso_46 1 0.000000e+00 4.267763e-07 ; 0.294567 -4.267763e-07 0.000000e+00 1.480118e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 356 360 + OE1_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.588204e-06 ; 0.328656 -1.588204e-06 0.000000e+00 9.303397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 361 + OE1_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.715021e-06 ; 0.330767 -1.715021e-06 0.000000e+00 2.012835e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 362 + OE1_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.479789e-06 ; 0.326726 -1.479789e-06 0.000000e+00 6.041397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 363 + OE1_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 356 364 + OE1_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 356 365 + OE1_Lyso_45 C_Lyso_46 1 0.000000e+00 7.293283e-07 ; 0.308019 -7.293283e-07 0.000000e+00 2.588200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 366 + OE1_Lyso_45 O_Lyso_46 1 0.000000e+00 3.920494e-06 ; 0.354360 -3.920494e-06 0.000000e+00 4.805430e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 367 + OE1_Lyso_45 CA_Lyso_47 1 0.000000e+00 1.226226e-06 ; 0.321648 -1.226226e-06 0.000000e+00 5.823302e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 356 369 + OE1_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.309028e-06 ; 0.323404 -1.309028e-06 0.000000e+00 8.062355e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 370 + OE1_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.894824e-07 ; 0.310060 -7.894824e-07 0.000000e+00 4.659407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 356 371 + OE1_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 356 372 + OE1_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 356 373 + OE1_Lyso_45 O_Lyso_47 1 0.000000e+00 4.231653e-06 ; 0.356623 -4.231653e-06 0.000000e+00 1.864032e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 375 OE1_Lyso_45 CB_Lyso_48 1 2.262696e-03 5.337242e-06 ; 0.364851 2.398145e-01 2.104845e-01 2.084955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 378 OE1_Lyso_45 CG_Lyso_48 1 1.634502e-03 3.273388e-06 ; 0.355033 2.040392e-01 1.371836e-01 2.704905e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 379 OE1_Lyso_45 CD_Lyso_48 1 1.244834e-03 1.607885e-06 ; 0.330008 2.409395e-01 4.084814e-01 3.959570e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 380 OE1_Lyso_45 CE_Lyso_48 1 4.668999e-04 2.585158e-07 ; 0.286557 2.108145e-01 3.283214e-01 5.682350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 356 381 OE1_Lyso_45 NZ_Lyso_48 1 1.354608e-04 2.181028e-08 ; 0.233243 2.103323e-01 2.766900e-01 4.833392e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 356 382 - OE1_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 384 - OE1_Lyso_45 N_Lyso_49 1 0.000000e+00 4.559341e-07 ; 0.296193 -4.559341e-07 4.628900e-04 3.234600e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 356 385 + OE1_Lyso_45 O_Lyso_48 1 0.000000e+00 2.527307e-06 ; 0.341629 -2.527307e-06 0.000000e+00 1.880497e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 356 384 OE1_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 389 OE1_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 397 OE1_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 356 401 @@ -27913,17 +30669,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_45 OE2_Lyso_45 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 357 OE2_Lyso_45 C_Lyso_45 1 1.045886e-03 2.240490e-06 ; 0.359040 1.220579e-01 3.958677e-01 3.780204e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 358 OE2_Lyso_45 O_Lyso_45 1 6.285084e-04 1.207221e-06 ; 0.352570 8.180415e-02 5.414338e-01 1.121787e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 359 - OE2_Lyso_45 O_Lyso_46 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 367 - OE2_Lyso_45 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 372 - OE2_Lyso_45 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 373 - OE2_Lyso_45 O_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 375 + OE2_Lyso_45 N_Lyso_46 1 0.000000e+00 4.267763e-07 ; 0.294567 -4.267763e-07 0.000000e+00 1.480118e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 357 360 + OE2_Lyso_45 CA_Lyso_46 1 0.000000e+00 1.588204e-06 ; 0.328656 -1.588204e-06 0.000000e+00 9.303397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 361 + OE2_Lyso_45 CB_Lyso_46 1 0.000000e+00 1.715021e-06 ; 0.330767 -1.715021e-06 0.000000e+00 2.012835e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 362 + OE2_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.479789e-06 ; 0.326726 -1.479789e-06 0.000000e+00 6.041397e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 363 + OE2_Lyso_45 CD1_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 357 364 + OE2_Lyso_45 CD2_Lyso_46 1 0.000000e+00 1.239155e-06 ; 0.321929 -1.239155e-06 0.000000e+00 1.619017e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 357 365 + OE2_Lyso_45 C_Lyso_46 1 0.000000e+00 7.293283e-07 ; 0.308019 -7.293283e-07 0.000000e+00 2.588200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 366 + OE2_Lyso_45 O_Lyso_46 1 0.000000e+00 3.920494e-06 ; 0.354360 -3.920494e-06 0.000000e+00 4.805430e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 367 + OE2_Lyso_45 CA_Lyso_47 1 0.000000e+00 1.226226e-06 ; 0.321648 -1.226226e-06 0.000000e+00 5.823302e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 357 369 + OE2_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.309028e-06 ; 0.323404 -1.309028e-06 0.000000e+00 8.062355e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 370 + OE2_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.894824e-07 ; 0.310060 -7.894824e-07 0.000000e+00 4.659407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 357 371 + OE2_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 357 372 + OE2_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.004821e-06 ; 0.354989 -4.004821e-06 0.000000e+00 2.450221e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 357 373 + OE2_Lyso_45 O_Lyso_47 1 0.000000e+00 4.231653e-06 ; 0.356623 -4.231653e-06 0.000000e+00 1.864032e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 375 OE2_Lyso_45 CB_Lyso_48 1 2.262696e-03 5.337242e-06 ; 0.364851 2.398145e-01 2.104845e-01 2.084955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 378 OE2_Lyso_45 CG_Lyso_48 1 1.634502e-03 3.273388e-06 ; 0.355033 2.040392e-01 1.371836e-01 2.704905e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 379 OE2_Lyso_45 CD_Lyso_48 1 1.244834e-03 1.607885e-06 ; 0.330008 2.409395e-01 4.084814e-01 3.959570e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 380 OE2_Lyso_45 CE_Lyso_48 1 4.668999e-04 2.585158e-07 ; 0.286557 2.108145e-01 3.283214e-01 5.682350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 357 381 OE2_Lyso_45 NZ_Lyso_48 1 1.354608e-04 2.181028e-08 ; 0.233243 2.103323e-01 2.766900e-01 4.833392e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 357 382 - OE2_Lyso_45 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 384 - OE2_Lyso_45 N_Lyso_49 1 0.000000e+00 4.559341e-07 ; 0.296193 -4.559341e-07 4.628900e-04 3.234600e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 357 385 + OE2_Lyso_45 O_Lyso_48 1 0.000000e+00 2.527307e-06 ; 0.341629 -2.527307e-06 0.000000e+00 1.880497e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 357 384 OE2_Lyso_45 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 389 OE2_Lyso_45 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 397 OE2_Lyso_45 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 357 401 @@ -28076,13 +30841,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_45 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 1283 OE2_Lyso_45 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 357 1284 C_Lyso_45 CG_Lyso_46 1 0.000000e+00 1.850816e-04 ; 0.488593 -1.850816e-04 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 363 - C_Lyso_45 CD1_Lyso_46 1 0.000000e+00 6.624436e-05 ; 0.448500 -6.624436e-05 3.409504e-01 4.578582e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 364 - C_Lyso_45 CD2_Lyso_46 1 0.000000e+00 6.624436e-05 ; 0.448500 -6.624436e-05 3.409504e-01 4.578582e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 365 + C_Lyso_45 CD1_Lyso_46 1 0.000000e+00 7.699236e-06 ; 0.374861 -7.699236e-06 0.000000e+00 6.212736e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 364 + C_Lyso_45 CD2_Lyso_46 1 0.000000e+00 7.699236e-06 ; 0.374861 -7.699236e-06 0.000000e+00 6.212736e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 358 365 C_Lyso_45 O_Lyso_46 1 0.000000e+00 4.398414e-06 ; 0.357773 -4.398414e-06 9.999996e-01 9.218473e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 358 367 C_Lyso_45 N_Lyso_47 1 0.000000e+00 1.284323e-06 ; 0.322891 -1.284323e-06 1.000000e+00 9.657779e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 358 368 C_Lyso_45 CA_Lyso_47 1 0.000000e+00 4.719104e-06 ; 0.359878 -4.719104e-06 9.999921e-01 8.024218e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 369 C_Lyso_45 CB_Lyso_47 1 0.000000e+00 1.204105e-05 ; 0.389095 -1.204105e-05 4.514823e-01 1.262695e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 358 370 + C_Lyso_45 CG_Lyso_47 1 0.000000e+00 1.677870e-06 ; 0.330164 -1.677870e-06 0.000000e+00 5.604242e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 358 371 + C_Lyso_45 OD1_Lyso_47 1 0.000000e+00 4.246467e-07 ; 0.294444 -4.246467e-07 0.000000e+00 3.236641e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 358 372 + C_Lyso_45 OD2_Lyso_47 1 0.000000e+00 4.246467e-07 ; 0.294444 -4.246467e-07 0.000000e+00 3.236641e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 358 373 C_Lyso_45 C_Lyso_47 1 3.305737e-03 1.559248e-05 ; 0.409519 1.752110e-01 9.725713e-01 3.339551e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 358 374 + C_Lyso_45 O_Lyso_47 1 0.000000e+00 5.400093e-07 ; 0.300400 -5.400093e-07 0.000000e+00 3.310438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 358 375 C_Lyso_45 N_Lyso_48 1 1.793689e-03 2.808835e-06 ; 0.340771 2.863572e-01 9.999386e-01 4.044777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 358 376 C_Lyso_45 CA_Lyso_48 1 4.491010e-03 1.845775e-05 ; 0.400226 2.731803e-01 9.999991e-01 5.212425e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 358 377 C_Lyso_45 CB_Lyso_48 1 3.362708e-03 9.963394e-06 ; 0.378983 2.837337e-01 9.987379e-01 4.249097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 358 378 @@ -28103,8 +30872,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_45 N_Lyso_47 1 0.000000e+00 2.695622e-06 ; 0.343470 -2.695622e-06 9.983858e-01 6.618532e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 368 O_Lyso_45 CA_Lyso_47 1 0.000000e+00 5.351029e-06 ; 0.363666 -5.351029e-06 9.937941e-01 5.066846e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 359 369 O_Lyso_45 CB_Lyso_47 1 0.000000e+00 2.320062e-06 ; 0.339202 -2.320062e-06 1.693062e-03 1.360324e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 359 370 - O_Lyso_45 OD1_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 359 372 - O_Lyso_45 OD2_Lyso_47 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 359 373 + O_Lyso_45 CG_Lyso_47 1 0.000000e+00 7.996827e-07 ; 0.310391 -7.996827e-07 0.000000e+00 1.205683e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 371 + O_Lyso_45 OD1_Lyso_47 1 0.000000e+00 8.377011e-06 ; 0.377506 -8.377011e-06 0.000000e+00 2.313065e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 359 372 + O_Lyso_45 OD2_Lyso_47 1 0.000000e+00 8.377011e-06 ; 0.377506 -8.377011e-06 0.000000e+00 2.313065e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 359 373 O_Lyso_45 C_Lyso_47 1 1.841057e-03 4.318750e-06 ; 0.364515 1.962079e-01 8.663772e-01 1.986110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 374 O_Lyso_45 O_Lyso_47 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.609707e-01 7.030578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 359 375 O_Lyso_45 N_Lyso_48 1 5.796197e-04 3.016259e-07 ; 0.283610 2.784567e-01 9.984125e-01 4.701700e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 376 @@ -28118,7 +30888,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_45 N_Lyso_49 1 3.613013e-04 9.599101e-08 ; 0.253548 3.399762e-01 9.995412e-01 2.796425e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 359 385 O_Lyso_45 CA_Lyso_49 1 1.878659e-03 2.595147e-06 ; 0.333723 3.399960e-01 9.999237e-01 9.026125e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 359 386 O_Lyso_45 CB_Lyso_49 1 8.757581e-04 5.639354e-07 ; 0.293860 3.400000e-01 1.000000e+00 1.030542e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 359 387 - O_Lyso_45 C_Lyso_49 1 0.000000e+00 1.006891e-06 ; 0.316409 -1.006891e-06 3.470000e-04 5.087500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 359 388 O_Lyso_45 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 389 O_Lyso_45 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 397 O_Lyso_45 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 359 401 @@ -28274,25 +31043,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_46 CD2_Lyso_46 1 0.000000e+00 4.288179e-05 ; 0.432536 -4.288179e-05 1.000000e+00 9.959586e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 360 365 N_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.100875e-06 ; 0.355691 -4.100875e-06 9.999864e-01 9.999576e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 369 N_Lyso_46 CB_Lyso_47 1 0.000000e+00 5.585105e-06 ; 0.364966 -5.585105e-06 5.433467e-01 1.559306e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 360 370 + N_Lyso_46 CG_Lyso_47 1 0.000000e+00 8.088599e-07 ; 0.310687 -8.088599e-07 0.000000e+00 2.946588e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 360 371 + N_Lyso_46 OD1_Lyso_47 1 0.000000e+00 2.217978e-07 ; 0.278931 -2.217978e-07 0.000000e+00 1.744747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 360 372 + N_Lyso_46 OD2_Lyso_47 1 0.000000e+00 2.217978e-07 ; 0.278931 -2.217978e-07 0.000000e+00 1.744747e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 360 373 N_Lyso_46 C_Lyso_47 1 2.355483e-03 1.165691e-05 ; 0.412810 1.189916e-01 4.439804e-01 4.497329e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 360 374 + N_Lyso_46 O_Lyso_47 1 0.000000e+00 2.509887e-07 ; 0.281820 -2.509887e-07 0.000000e+00 2.410038e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 360 375 N_Lyso_46 N_Lyso_48 1 3.448665e-03 1.052375e-05 ; 0.380849 2.825344e-01 8.227356e-01 3.582022e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 360 376 N_Lyso_46 CA_Lyso_48 1 1.244499e-02 1.238010e-04 ; 0.463755 3.127554e-01 7.812925e-01 1.901627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 377 N_Lyso_46 CB_Lyso_48 1 6.670497e-03 5.170188e-05 ; 0.444861 2.151543e-01 9.050409e-02 8.003850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 360 378 + N_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.578154e-06 ; 0.328483 -1.578154e-06 0.000000e+00 1.958410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 360 382 N_Lyso_46 N_Lyso_49 1 3.059853e-03 1.188071e-05 ; 0.396452 1.970148e-01 6.383762e-02 2.131250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 360 385 N_Lyso_46 CA_Lyso_49 1 1.238667e-02 1.376775e-04 ; 0.472409 2.786035e-01 3.068395e-01 2.085125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 360 386 N_Lyso_46 CB_Lyso_49 1 7.025229e-03 3.896736e-05 ; 0.420733 3.166359e-01 6.378910e-01 7.352400e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 360 387 CA_Lyso_46 CB_Lyso_47 1 0.000000e+00 4.431028e-05 ; 0.433719 -4.431028e-05 9.999900e-01 9.999984e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 370 CA_Lyso_46 CG_Lyso_47 1 0.000000e+00 3.019765e-05 ; 0.420079 -3.019765e-05 9.904962e-01 7.578808e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 371 - CA_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.140121e-05 ; 0.387328 -1.140121e-05 5.717612e-01 2.899372e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 372 - CA_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.140121e-05 ; 0.387328 -1.140121e-05 5.717612e-01 2.899372e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 373 + CA_Lyso_46 OD1_Lyso_47 1 0.000000e+00 3.375215e-06 ; 0.349965 -3.375215e-06 0.000000e+00 2.861857e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 372 + CA_Lyso_46 OD2_Lyso_47 1 0.000000e+00 3.375215e-06 ; 0.349965 -3.375215e-06 0.000000e+00 2.861857e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 361 373 CA_Lyso_46 C_Lyso_47 1 0.000000e+00 9.696372e-06 ; 0.382136 -9.696372e-06 9.999983e-01 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 374 CA_Lyso_46 O_Lyso_47 1 0.000000e+00 4.976714e-05 ; 0.437937 -4.976714e-05 1.305383e-01 7.699634e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 361 375 CA_Lyso_46 N_Lyso_48 1 0.000000e+00 3.982419e-06 ; 0.354823 -3.982419e-06 9.999804e-01 4.468266e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 361 376 CA_Lyso_46 CA_Lyso_48 1 0.000000e+00 2.168475e-05 ; 0.408645 -2.168475e-05 9.999887e-01 4.484893e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 377 CA_Lyso_46 CB_Lyso_48 1 7.592659e-03 1.466906e-04 ; 0.518006 9.824840e-02 8.571567e-01 1.294199e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 378 CA_Lyso_46 CG_Lyso_48 1 0.000000e+00 2.338991e-04 ; 0.498218 -2.338991e-04 1.465151e-02 1.195892e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 379 - CA_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.804840e-05 ; 0.417502 -2.804840e-05 1.920125e-04 3.511848e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 380 + CA_Lyso_46 CD_Lyso_48 1 0.000000e+00 1.824803e-05 ; 0.402811 -1.824803e-05 1.920125e-04 3.511848e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 380 + CA_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.933468e-05 ; 0.404757 -1.933468e-05 0.000000e+00 3.615343e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 381 + CA_Lyso_46 NZ_Lyso_48 1 0.000000e+00 8.888690e-06 ; 0.379376 -8.888690e-06 0.000000e+00 2.264611e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 361 382 CA_Lyso_46 C_Lyso_48 1 8.152505e-03 9.787998e-05 ; 0.478520 1.697572e-01 9.288961e-01 3.542507e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 361 383 + CA_Lyso_46 O_Lyso_48 1 0.000000e+00 2.567475e-06 ; 0.342078 -2.567475e-06 0.000000e+00 3.826050e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 361 384 CA_Lyso_46 N_Lyso_49 1 4.287779e-03 1.684245e-05 ; 0.397218 2.728976e-01 9.999992e-01 5.240857e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 361 385 CA_Lyso_46 CA_Lyso_49 1 6.333123e-03 4.977931e-05 ; 0.445901 2.014313e-01 1.000000e+00 2.073214e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 386 CA_Lyso_46 CB_Lyso_49 1 2.663332e-03 8.361486e-06 ; 0.382657 2.120836e-01 9.999985e-01 1.688973e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 387 @@ -28307,9 +31084,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_46 CB_Lyso_54 1 2.163086e-02 3.443402e-04 ; 0.501555 3.397034e-01 9.943094e-01 5.148750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 423 CA_Lyso_46 OG1_Lyso_54 1 5.772121e-03 2.478505e-05 ; 0.403158 3.360634e-01 9.270473e-01 4.974500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 361 424 CA_Lyso_46 CG2_Lyso_54 1 1.419310e-02 1.490860e-04 ; 0.467979 3.377982e-01 9.585164e-01 8.608750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 425 - CA_Lyso_46 CA_Lyso_56 1 0.000000e+00 3.676843e-05 ; 0.427028 -3.676843e-05 5.201200e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 361 437 CA_Lyso_46 CG2_Lyso_58 1 6.916924e-03 1.449963e-04 ; 0.525098 8.249145e-02 7.047065e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 451 - CA_Lyso_46 CG_Lyso_66 1 0.000000e+00 8.528148e-05 ; 0.458041 -8.528148e-05 2.012150e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 361 514 CA_Lyso_46 CD1_Lyso_66 1 9.413864e-03 1.770032e-04 ; 0.515666 1.251684e-01 1.601985e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 515 CA_Lyso_46 CD2_Lyso_66 1 9.413864e-03 1.770032e-04 ; 0.515666 1.251684e-01 1.601985e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 361 516 CB_Lyso_46 CA_Lyso_47 1 0.000000e+00 2.819219e-05 ; 0.417680 -2.819219e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 369 @@ -28318,6 +31093,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_46 OD1_Lyso_47 1 2.089339e-03 9.268576e-06 ; 0.405354 1.177457e-01 3.267149e-01 3.389781e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 362 372 CB_Lyso_46 OD2_Lyso_47 1 2.089339e-03 9.268576e-06 ; 0.405354 1.177457e-01 3.267149e-01 3.389781e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 362 373 CB_Lyso_46 C_Lyso_47 1 0.000000e+00 8.574389e-05 ; 0.458248 -8.574389e-05 4.754168e-02 6.918913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 374 + CB_Lyso_46 O_Lyso_47 1 0.000000e+00 2.104639e-06 ; 0.336458 -2.104639e-06 0.000000e+00 3.410898e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 362 375 + CB_Lyso_46 N_Lyso_48 1 0.000000e+00 3.489168e-06 ; 0.350935 -3.489168e-06 0.000000e+00 1.256095e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 362 376 + CB_Lyso_46 CA_Lyso_48 1 0.000000e+00 2.846812e-05 ; 0.418020 -2.846812e-05 0.000000e+00 1.642944e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 377 + CB_Lyso_46 CB_Lyso_48 1 0.000000e+00 1.291308e-05 ; 0.391368 -1.291308e-05 0.000000e+00 8.585466e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 378 + CB_Lyso_46 CG_Lyso_48 1 0.000000e+00 1.588697e-05 ; 0.398187 -1.588697e-05 0.000000e+00 7.975132e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 379 + CB_Lyso_46 CD_Lyso_48 1 0.000000e+00 1.138672e-05 ; 0.387287 -1.138672e-05 0.000000e+00 4.326322e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 380 + CB_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.329731e-05 ; 0.392326 -1.329731e-05 0.000000e+00 4.627052e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 381 + CB_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.007836e-05 ; 0.383368 -1.007836e-05 0.000000e+00 2.674793e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 362 382 + CB_Lyso_46 C_Lyso_48 1 0.000000e+00 4.148323e-06 ; 0.356032 -4.148323e-06 0.000000e+00 4.087982e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 383 + CB_Lyso_46 O_Lyso_48 1 0.000000e+00 2.706031e-06 ; 0.343580 -2.706031e-06 0.000000e+00 4.837455e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 362 384 + CB_Lyso_46 N_Lyso_49 1 0.000000e+00 1.513447e-06 ; 0.327339 -1.513447e-06 0.000000e+00 8.057732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 362 385 CB_Lyso_46 CA_Lyso_49 1 0.000000e+00 1.543931e-04 ; 0.481267 -1.543931e-04 9.430181e-02 2.903121e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 386 CB_Lyso_46 CB_Lyso_49 1 7.340522e-03 8.710547e-05 ; 0.477588 1.546495e-01 4.195140e-01 2.139661e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 387 CB_Lyso_46 CB_Lyso_50 1 2.494756e-02 5.479527e-04 ; 0.529199 2.839573e-01 3.401364e-01 1.083100e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 362 392 @@ -28327,10 +31113,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_46 OG1_Lyso_54 1 1.820290e-03 2.437268e-06 ; 0.331992 3.398738e-01 9.975751e-01 4.858250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 362 424 CB_Lyso_46 CG2_Lyso_54 1 9.257519e-03 6.333564e-05 ; 0.435705 3.382837e-01 9.675136e-01 2.216575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 425 CB_Lyso_46 CA_Lyso_56 1 1.547479e-02 1.908293e-04 ; 0.480659 3.137218e-01 6.031065e-01 2.501500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 362 437 - CB_Lyso_46 C_Lyso_56 1 0.000000e+00 8.246042e-06 ; 0.377011 -8.246042e-06 1.999325e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 362 438 CB_Lyso_46 CG2_Lyso_58 1 1.305045e-02 1.758367e-04 ; 0.487806 2.421482e-01 1.521442e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 451 - CB_Lyso_46 CD1_Lyso_66 1 0.000000e+00 1.280442e-05 ; 0.391093 -1.280442e-05 6.946725e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 515 - CB_Lyso_46 CD2_Lyso_66 1 0.000000e+00 1.280442e-05 ; 0.391093 -1.280442e-05 6.946725e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 362 516 CG_Lyso_46 O_Lyso_46 1 0.000000e+00 2.497597e-06 ; 0.341293 -2.497597e-06 1.000000e+00 9.993745e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 367 CG_Lyso_46 N_Lyso_47 1 0.000000e+00 9.544702e-06 ; 0.381634 -9.544702e-06 1.000000e+00 9.999846e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 368 CG_Lyso_46 CA_Lyso_47 1 0.000000e+00 4.358530e-05 ; 0.433123 -4.358530e-05 9.999890e-01 9.927540e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 369 @@ -28339,6 +31122,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 OD1_Lyso_47 1 3.780022e-03 2.226758e-05 ; 0.424975 1.604190e-01 3.709155e-01 1.693004e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 363 372 CG_Lyso_46 OD2_Lyso_47 1 3.780022e-03 2.226758e-05 ; 0.424975 1.604190e-01 3.709155e-01 1.693004e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 363 373 CG_Lyso_46 C_Lyso_47 1 0.000000e+00 2.566109e-04 ; 0.502080 -2.566109e-04 9.922842e-03 2.596878e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 374 + CG_Lyso_46 O_Lyso_47 1 0.000000e+00 6.884882e-06 ; 0.371385 -6.884882e-06 0.000000e+00 2.204286e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 375 + CG_Lyso_46 N_Lyso_48 1 0.000000e+00 6.570909e-06 ; 0.369944 -6.570909e-06 0.000000e+00 6.354010e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 376 + CG_Lyso_46 CA_Lyso_48 1 0.000000e+00 5.816248e-05 ; 0.443663 -5.816248e-05 0.000000e+00 1.551694e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 377 + CG_Lyso_46 CB_Lyso_48 1 0.000000e+00 2.940471e-05 ; 0.419149 -2.940471e-05 0.000000e+00 7.542915e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 378 + CG_Lyso_46 CG_Lyso_48 1 0.000000e+00 2.800360e-05 ; 0.417447 -2.800360e-05 0.000000e+00 7.136888e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 379 + CG_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.290354e-05 ; 0.410511 -2.290354e-05 0.000000e+00 4.766616e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 380 + CG_Lyso_46 CE_Lyso_48 1 0.000000e+00 2.633321e-05 ; 0.415313 -2.633321e-05 0.000000e+00 4.778839e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 381 + CG_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.214959e-05 ; 0.389386 -1.214959e-05 0.000000e+00 2.763499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 363 382 + CG_Lyso_46 C_Lyso_48 1 0.000000e+00 8.059580e-06 ; 0.376293 -8.059580e-06 0.000000e+00 2.094903e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 383 + CG_Lyso_46 O_Lyso_48 1 0.000000e+00 6.033759e-06 ; 0.367324 -6.033759e-06 0.000000e+00 3.113686e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 384 + CG_Lyso_46 N_Lyso_49 1 0.000000e+00 8.873389e-06 ; 0.379321 -8.873389e-06 0.000000e+00 4.422372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 385 CG_Lyso_46 CA_Lyso_49 1 1.716782e-02 5.361086e-04 ; 0.561164 1.374414e-01 3.478994e-01 2.470926e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 386 CG_Lyso_46 CB_Lyso_49 1 1.076763e-02 1.604801e-04 ; 0.496078 1.806172e-01 6.232769e-01 1.928717e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 387 CG_Lyso_46 N_Lyso_50 1 6.090297e-03 7.094539e-05 ; 0.476118 1.307052e-01 1.782087e-02 1.974025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 390 @@ -28347,14 +31141,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 CG1_Lyso_50 1 3.968348e-03 1.432158e-05 ; 0.391649 2.748960e-01 9.777111e-01 4.930740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 393 CG_Lyso_46 CG2_Lyso_50 1 7.359018e-03 7.425478e-05 ; 0.464855 1.823288e-01 1.204913e-01 3.607770e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 394 CG_Lyso_46 CD_Lyso_50 1 1.062553e-02 1.129636e-04 ; 0.468919 2.498633e-01 7.946016e-01 6.487072e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 395 - CG_Lyso_46 N_Lyso_54 1 0.000000e+00 1.252498e-05 ; 0.390374 -1.252498e-05 2.004000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 421 CG_Lyso_46 CA_Lyso_54 1 2.283132e-02 3.833704e-04 ; 0.506036 3.399253e-01 9.985630e-01 7.246250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 422 CG_Lyso_46 CB_Lyso_54 1 3.534752e-03 9.187111e-06 ; 0.370797 3.400000e-01 1.000000e+00 5.777250e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 423 CG_Lyso_46 OG1_Lyso_54 1 1.033378e-03 7.852010e-07 ; 0.302079 3.399990e-01 9.999815e-01 1.417625e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 363 424 CG_Lyso_46 CG2_Lyso_54 1 3.040988e-03 6.799744e-06 ; 0.361615 3.399983e-01 9.999676e-01 8.413650e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 363 425 CG_Lyso_46 C_Lyso_54 1 7.100453e-03 1.061696e-04 ; 0.496347 1.187168e-01 1.414954e-02 1.652000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 426 - CG_Lyso_46 O_Lyso_54 1 0.000000e+00 8.944982e-06 ; 0.379576 -8.944982e-06 7.600000e-07 2.762750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 363 427 - CG_Lyso_46 CA_Lyso_55 1 0.000000e+00 6.816195e-05 ; 0.449568 -6.816195e-05 1.110885e-03 1.177525e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 429 CG_Lyso_46 N_Lyso_56 1 1.142731e-02 1.142800e-04 ; 0.464164 2.856654e-01 3.515017e-01 1.932500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 436 CG_Lyso_46 CA_Lyso_56 1 1.197708e-02 1.059837e-04 ; 0.454794 3.383783e-01 9.692769e-01 7.395000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 437 CG_Lyso_46 C_Lyso_56 1 1.369094e-02 1.435701e-04 ; 0.467848 3.263945e-01 7.696609e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 438 @@ -28362,7 +31153,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_46 N_Lyso_57 1 1.010304e-02 1.069359e-04 ; 0.468574 2.386276e-01 1.421785e-01 7.607500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 440 CG_Lyso_46 CA_Lyso_57 1 3.534098e-02 1.029714e-03 ; 0.554719 3.032358e-01 4.929044e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 441 CG_Lyso_46 C_Lyso_57 1 1.006851e-02 1.451391e-04 ; 0.493329 1.746166e-01 4.148543e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 363 445 - CG_Lyso_46 N_Lyso_58 1 0.000000e+00 7.975760e-06 ; 0.375965 -7.975760e-06 1.019302e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 363 447 CG_Lyso_46 CA_Lyso_58 1 3.629497e-02 1.132237e-03 ; 0.561068 2.908678e-01 3.885114e-01 4.242000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 448 CG_Lyso_46 CB_Lyso_58 1 2.277445e-02 3.814954e-04 ; 0.505833 3.398964e-01 9.980093e-01 5.000000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 363 449 CG_Lyso_46 CG1_Lyso_58 1 2.109724e-02 3.636693e-04 ; 0.508253 3.059740e-01 5.195717e-01 4.122250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 363 450 @@ -28375,8 +31165,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 O_Lyso_46 1 3.669782e-04 3.678806e-07 ; 0.316357 9.151948e-02 1.000000e+00 1.718598e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 367 CD1_Lyso_46 N_Lyso_47 1 0.000000e+00 4.743243e-05 ; 0.436187 -4.743243e-05 3.340331e-01 5.249697e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 368 CD1_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.180144e-04 ; 0.470610 -1.180144e-04 4.889791e-01 2.610432e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 369 - CD1_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 372 - CD1_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 373 + CD1_Lyso_46 CB_Lyso_47 1 0.000000e+00 6.056622e-06 ; 0.367440 -6.056622e-06 0.000000e+00 2.142323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 370 + CD1_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.973733e-06 ; 0.334663 -1.973733e-06 0.000000e+00 9.114330e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 371 + CD1_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 372 + CD1_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 364 373 + CD1_Lyso_46 C_Lyso_47 1 0.000000e+00 3.376818e-06 ; 0.349979 -3.376818e-06 0.000000e+00 2.824468e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 374 + CD1_Lyso_46 O_Lyso_47 1 0.000000e+00 2.875047e-06 ; 0.345319 -2.875047e-06 0.000000e+00 7.656310e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 375 + CD1_Lyso_46 N_Lyso_48 1 0.000000e+00 1.367614e-06 ; 0.324586 -1.367614e-06 0.000000e+00 1.011997e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 376 + CD1_Lyso_46 CA_Lyso_48 1 0.000000e+00 1.476252e-05 ; 0.395758 -1.476252e-05 0.000000e+00 2.588162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 377 + CD1_Lyso_46 CB_Lyso_48 1 0.000000e+00 8.840739e-06 ; 0.379205 -8.840739e-06 0.000000e+00 2.172802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 378 + CD1_Lyso_46 CG_Lyso_48 1 0.000000e+00 7.967723e-06 ; 0.375934 -7.967723e-06 0.000000e+00 2.217340e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 379 + CD1_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.185610e-05 ; 0.388593 -1.185610e-05 0.000000e+00 2.336874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 381 + CD1_Lyso_46 NZ_Lyso_48 1 0.000000e+00 6.239218e-06 ; 0.368350 -6.239218e-06 0.000000e+00 1.677985e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 364 382 + CD1_Lyso_46 C_Lyso_48 1 0.000000e+00 1.896717e-06 ; 0.333555 -1.896717e-06 0.000000e+00 5.799465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 383 + CD1_Lyso_46 O_Lyso_48 1 0.000000e+00 2.575004e-06 ; 0.342162 -2.575004e-06 0.000000e+00 1.440871e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 384 + CD1_Lyso_46 N_Lyso_49 1 0.000000e+00 2.768681e-06 ; 0.344236 -2.768681e-06 0.000000e+00 1.532177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 385 CD1_Lyso_46 CA_Lyso_49 1 1.165927e-02 1.966584e-04 ; 0.506415 1.728106e-01 3.786910e-01 1.361795e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 386 CD1_Lyso_46 CB_Lyso_49 1 4.969659e-03 2.835010e-05 ; 0.422706 2.177903e-01 8.085815e-01 1.223647e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 387 CD1_Lyso_46 N_Lyso_50 1 4.182440e-03 2.808899e-05 ; 0.434361 1.556910e-01 2.882269e-02 3.745750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 390 @@ -28390,8 +31193,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 OG1_Lyso_54 1 8.275721e-04 5.037013e-07 ; 0.291113 3.399215e-01 9.984901e-01 2.606525e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 364 424 CD1_Lyso_46 CG2_Lyso_54 1 4.778226e-03 1.679949e-05 ; 0.389946 3.397641e-01 9.954704e-01 8.348875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 425 CD1_Lyso_46 C_Lyso_54 1 6.160107e-03 5.155081e-05 ; 0.450583 1.840268e-01 4.972061e-02 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 426 - CD1_Lyso_46 O_Lyso_54 1 0.000000e+00 1.525951e-06 ; 0.327563 -1.525951e-06 1.309617e-03 6.976500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 364 427 - CD1_Lyso_46 N_Lyso_55 1 0.000000e+00 3.957567e-06 ; 0.354638 -3.957567e-06 7.950500e-05 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 428 CD1_Lyso_46 CA_Lyso_55 1 1.190381e-02 2.375308e-04 ; 0.520802 1.491394e-01 2.540876e-02 5.985500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 429 CD1_Lyso_46 C_Lyso_55 1 5.575964e-03 4.939964e-05 ; 0.454884 1.573461e-01 2.975547e-02 2.486250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 364 434 CD1_Lyso_46 N_Lyso_56 1 3.747564e-03 1.052693e-05 ; 0.375629 3.335310e-01 8.829553e-01 2.502500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 364 436 @@ -28408,7 +31209,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_46 CG1_Lyso_58 1 1.022401e-02 8.633076e-05 ; 0.451257 3.027030e-01 4.878762e-01 1.166000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 450 CD1_Lyso_46 CG2_Lyso_58 1 2.591405e-03 4.937784e-06 ; 0.352100 3.399995e-01 9.999911e-01 7.972250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 451 CD1_Lyso_46 CD_Lyso_58 1 7.586007e-03 4.350247e-05 ; 0.423074 3.307139e-01 8.363666e-01 3.148125e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 452 - CD1_Lyso_46 CB_Lyso_66 1 0.000000e+00 1.630934e-05 ; 0.399058 -1.630934e-05 9.490500e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 364 513 CD1_Lyso_46 CG_Lyso_66 1 1.488584e-02 1.831810e-04 ; 0.480490 3.024169e-01 4.851985e-01 2.754250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 364 514 CD1_Lyso_46 CD1_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 515 CD1_Lyso_46 CD2_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 364 516 @@ -28416,8 +31216,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 O_Lyso_46 1 3.669782e-04 3.678806e-07 ; 0.316357 9.151948e-02 1.000000e+00 1.718598e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 367 CD2_Lyso_46 N_Lyso_47 1 0.000000e+00 4.743243e-05 ; 0.436187 -4.743243e-05 3.340331e-01 5.249697e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 368 CD2_Lyso_46 CA_Lyso_47 1 0.000000e+00 1.180144e-04 ; 0.470610 -1.180144e-04 4.889791e-01 2.610432e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 369 - CD2_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 372 - CD2_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.535403e-06 ; 0.327732 -1.535403e-06 1.977332e-03 8.281972e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 373 + CD2_Lyso_46 CB_Lyso_47 1 0.000000e+00 6.056622e-06 ; 0.367440 -6.056622e-06 0.000000e+00 2.142323e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 370 + CD2_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.973733e-06 ; 0.334663 -1.973733e-06 0.000000e+00 9.114330e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 371 + CD2_Lyso_46 OD1_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 372 + CD2_Lyso_46 OD2_Lyso_47 1 0.000000e+00 1.025506e-06 ; 0.316892 -1.025506e-06 0.000000e+00 6.998160e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 365 373 + CD2_Lyso_46 C_Lyso_47 1 0.000000e+00 3.376818e-06 ; 0.349979 -3.376818e-06 0.000000e+00 2.824468e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 374 + CD2_Lyso_46 O_Lyso_47 1 0.000000e+00 2.875047e-06 ; 0.345319 -2.875047e-06 0.000000e+00 7.656310e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 375 + CD2_Lyso_46 N_Lyso_48 1 0.000000e+00 1.367614e-06 ; 0.324586 -1.367614e-06 0.000000e+00 1.011997e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 376 + CD2_Lyso_46 CA_Lyso_48 1 0.000000e+00 1.476252e-05 ; 0.395758 -1.476252e-05 0.000000e+00 2.588162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 377 + CD2_Lyso_46 CB_Lyso_48 1 0.000000e+00 8.840739e-06 ; 0.379205 -8.840739e-06 0.000000e+00 2.172802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 378 + CD2_Lyso_46 CG_Lyso_48 1 0.000000e+00 7.967723e-06 ; 0.375934 -7.967723e-06 0.000000e+00 2.217340e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 379 + CD2_Lyso_46 CE_Lyso_48 1 0.000000e+00 1.185610e-05 ; 0.388593 -1.185610e-05 0.000000e+00 2.336874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 381 + CD2_Lyso_46 NZ_Lyso_48 1 0.000000e+00 6.239218e-06 ; 0.368350 -6.239218e-06 0.000000e+00 1.677985e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 365 382 + CD2_Lyso_46 C_Lyso_48 1 0.000000e+00 1.896717e-06 ; 0.333555 -1.896717e-06 0.000000e+00 5.799465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 383 + CD2_Lyso_46 O_Lyso_48 1 0.000000e+00 2.575004e-06 ; 0.342162 -2.575004e-06 0.000000e+00 1.440871e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 384 + CD2_Lyso_46 N_Lyso_49 1 0.000000e+00 2.768681e-06 ; 0.344236 -2.768681e-06 0.000000e+00 1.532177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 385 CD2_Lyso_46 CA_Lyso_49 1 1.165927e-02 1.966584e-04 ; 0.506415 1.728106e-01 3.786910e-01 1.361795e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 386 CD2_Lyso_46 CB_Lyso_49 1 4.969659e-03 2.835010e-05 ; 0.422706 2.177903e-01 8.085815e-01 1.223647e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 387 CD2_Lyso_46 N_Lyso_50 1 4.182440e-03 2.808899e-05 ; 0.434361 1.556910e-01 2.882269e-02 3.745750e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 390 @@ -28431,8 +31244,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 OG1_Lyso_54 1 8.275721e-04 5.037013e-07 ; 0.291113 3.399215e-01 9.984901e-01 2.606525e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 365 424 CD2_Lyso_46 CG2_Lyso_54 1 4.778226e-03 1.679949e-05 ; 0.389946 3.397641e-01 9.954704e-01 8.348875e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 425 CD2_Lyso_46 C_Lyso_54 1 6.160107e-03 5.155081e-05 ; 0.450583 1.840268e-01 4.972061e-02 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 426 - CD2_Lyso_46 O_Lyso_54 1 0.000000e+00 1.525951e-06 ; 0.327563 -1.525951e-06 1.309617e-03 6.976500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 365 427 - CD2_Lyso_46 N_Lyso_55 1 0.000000e+00 3.957567e-06 ; 0.354638 -3.957567e-06 7.950500e-05 2.501500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 428 CD2_Lyso_46 CA_Lyso_55 1 1.190381e-02 2.375308e-04 ; 0.520802 1.491394e-01 2.540876e-02 5.985500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 429 CD2_Lyso_46 C_Lyso_55 1 5.575964e-03 4.939964e-05 ; 0.454884 1.573461e-01 2.975547e-02 2.486250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 365 434 CD2_Lyso_46 N_Lyso_56 1 3.747564e-03 1.052693e-05 ; 0.375629 3.335310e-01 8.829553e-01 2.502500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 365 436 @@ -28449,19 +31260,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_46 CG1_Lyso_58 1 1.022401e-02 8.633076e-05 ; 0.451257 3.027030e-01 4.878762e-01 1.166000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 450 CD2_Lyso_46 CG2_Lyso_58 1 2.591405e-03 4.937784e-06 ; 0.352100 3.399995e-01 9.999911e-01 7.972250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 451 CD2_Lyso_46 CD_Lyso_58 1 7.586007e-03 4.350247e-05 ; 0.423074 3.307139e-01 8.363666e-01 3.148125e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 452 - CD2_Lyso_46 CB_Lyso_66 1 0.000000e+00 1.630934e-05 ; 0.399058 -1.630934e-05 9.490500e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 365 513 CD2_Lyso_46 CG_Lyso_66 1 1.488584e-02 1.831810e-04 ; 0.480490 3.024169e-01 4.851985e-01 2.754250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 365 514 CD2_Lyso_46 CD1_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 515 - CD2_Lyso_46 CD2_Lyso_66 1 4.902206e-03 2.163978e-05 ; 0.405020 2.776325e-01 3.011595e-01 2.501500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 516 + CD2_Lyso_46 CD2_Lyso_66 1 3.108522e-03 7.478055e-06 ; 0.366049 3.230423e-01 7.215806e-01 2.787250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 365 516 C_Lyso_46 CG_Lyso_47 1 0.000000e+00 8.975580e-06 ; 0.379684 -8.975580e-06 9.999827e-01 9.210258e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 366 371 - C_Lyso_46 OD1_Lyso_47 1 0.000000e+00 4.937208e-06 ; 0.361235 -4.937208e-06 9.369519e-01 3.454685e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 372 - C_Lyso_46 OD2_Lyso_47 1 0.000000e+00 4.937208e-06 ; 0.361235 -4.937208e-06 9.369519e-01 3.454685e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 373 + C_Lyso_46 OD1_Lyso_47 1 0.000000e+00 9.527632e-07 ; 0.314955 -9.527632e-07 0.000000e+00 3.438526e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 372 + C_Lyso_46 OD2_Lyso_47 1 0.000000e+00 9.527632e-07 ; 0.314955 -9.527632e-07 0.000000e+00 3.438526e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 366 373 C_Lyso_46 O_Lyso_47 1 0.000000e+00 5.563754e-06 ; 0.364850 -5.563754e-06 9.999822e-01 9.495330e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 366 375 C_Lyso_46 N_Lyso_48 1 0.000000e+00 1.051089e-06 ; 0.317544 -1.051089e-06 9.999789e-01 9.790404e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 366 376 C_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.972873e-06 ; 0.354752 -3.972873e-06 9.999866e-01 8.797690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 366 377 C_Lyso_46 CB_Lyso_48 1 0.000000e+00 1.282485e-05 ; 0.391145 -1.282485e-05 6.649029e-01 2.408952e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 378 C_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.976375e-06 ; 0.361473 -4.976375e-06 3.243932e-03 1.882621e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 379 + C_Lyso_46 CD_Lyso_48 1 0.000000e+00 3.694366e-06 ; 0.352610 -3.694366e-06 0.000000e+00 3.332381e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 380 + C_Lyso_46 CE_Lyso_48 1 0.000000e+00 3.385275e-06 ; 0.350052 -3.385275e-06 0.000000e+00 2.293335e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 366 381 + C_Lyso_46 NZ_Lyso_48 1 0.000000e+00 1.550883e-06 ; 0.328006 -1.550883e-06 0.000000e+00 1.767408e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 366 382 C_Lyso_46 C_Lyso_48 1 2.465859e-03 1.000018e-05 ; 0.399337 1.520088e-01 9.974317e-01 5.352417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 366 383 + C_Lyso_46 O_Lyso_48 1 0.000000e+00 5.448694e-07 ; 0.300624 -5.448694e-07 0.000000e+00 3.695041e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 366 384 C_Lyso_46 N_Lyso_49 1 1.433157e-03 2.107708e-06 ; 0.337225 2.436222e-01 1.000000e+00 9.205682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 366 385 C_Lyso_46 CA_Lyso_49 1 3.706955e-03 1.576833e-05 ; 0.402527 2.178657e-01 1.000000e+00 1.511132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 366 386 C_Lyso_46 CB_Lyso_49 1 2.881581e-03 9.012357e-06 ; 0.382415 2.303368e-01 9.981514e-01 1.186529e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 366 387 @@ -28478,15 +31292,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_46 CG2_Lyso_54 1 3.900305e-03 1.122308e-05 ; 0.377140 3.388637e-01 9.783720e-01 2.499250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 366 425 O_Lyso_46 O_Lyso_46 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 367 O_Lyso_46 CB_Lyso_47 1 0.000000e+00 3.140369e-05 ; 0.421452 -3.140369e-05 1.000000e+00 9.998885e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 370 - O_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.310128e-06 ; 0.323427 -1.310128e-06 2.016425e-04 2.111887e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 371 - O_Lyso_46 OD1_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 7.111419e-01 3.295984e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 372 - O_Lyso_46 OD2_Lyso_47 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 7.111419e-01 3.295984e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 373 + O_Lyso_46 CG_Lyso_47 1 0.000000e+00 1.061569e-06 ; 0.317806 -1.061569e-06 2.016425e-04 2.111887e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 371 + O_Lyso_46 OD1_Lyso_47 1 0.000000e+00 6.070584e-06 ; 0.367510 -6.070584e-06 0.000000e+00 3.293181e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 372 + O_Lyso_46 OD2_Lyso_47 1 0.000000e+00 6.070584e-06 ; 0.367510 -6.070584e-06 0.000000e+00 3.293181e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 367 373 O_Lyso_46 C_Lyso_47 1 0.000000e+00 4.861584e-07 ; 0.297782 -4.861584e-07 1.000000e+00 9.965660e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 374 O_Lyso_46 O_Lyso_47 1 0.000000e+00 2.573555e-06 ; 0.342146 -2.573555e-06 1.000000e+00 9.656965e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 375 O_Lyso_46 N_Lyso_48 1 0.000000e+00 1.430799e-06 ; 0.325810 -1.430799e-06 1.000000e+00 8.006853e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 376 O_Lyso_46 CA_Lyso_48 1 0.000000e+00 3.275736e-06 ; 0.349094 -3.275736e-06 9.999807e-01 6.501703e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 367 377 O_Lyso_46 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.319647e-03 2.593118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 378 - O_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.568273e-06 ; 0.358905 -4.568273e-06 3.793000e-04 2.398392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 379 + O_Lyso_46 CG_Lyso_48 1 0.000000e+00 4.157074e-06 ; 0.356095 -4.157074e-06 3.793000e-04 2.398392e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 379 + O_Lyso_46 CD_Lyso_48 1 0.000000e+00 2.268813e-06 ; 0.338571 -2.268813e-06 0.000000e+00 8.052107e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 380 + O_Lyso_46 CE_Lyso_48 1 0.000000e+00 2.673438e-06 ; 0.343233 -2.673438e-06 0.000000e+00 5.842092e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 367 381 + O_Lyso_46 NZ_Lyso_48 1 0.000000e+00 2.765517e-06 ; 0.344203 -2.765517e-06 0.000000e+00 3.960336e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 367 382 O_Lyso_46 C_Lyso_48 1 1.130774e-03 1.930809e-06 ; 0.345722 1.655589e-01 9.908765e-01 4.096831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 383 O_Lyso_46 O_Lyso_48 1 2.096526e-03 1.146825e-05 ; 0.419759 9.581713e-02 7.019272e-01 1.110583e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 384 O_Lyso_46 N_Lyso_49 1 3.825499e-04 1.673955e-07 ; 0.275534 2.185608e-01 1.000000e+00 1.491054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 385 @@ -28501,7 +31318,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_46 CG2_Lyso_50 1 1.124538e-03 1.337471e-06 ; 0.325501 2.363763e-01 1.361507e-01 6.607050e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 367 394 O_Lyso_46 CD_Lyso_50 1 3.326188e-03 9.241372e-06 ; 0.374943 2.992933e-01 4.568941e-01 7.414150e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 367 395 O_Lyso_46 C_Lyso_50 1 2.804387e-03 1.064072e-05 ; 0.394932 1.847758e-01 5.044241e-02 5.082000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 367 396 - O_Lyso_46 O_Lyso_50 1 0.000000e+00 5.467769e-06 ; 0.364321 -5.467769e-06 6.627500e-06 1.864125e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 397 + O_Lyso_46 O_Lyso_50 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 397 O_Lyso_46 N_Lyso_51 1 1.874664e-03 5.233805e-06 ; 0.375246 1.678686e-01 3.643367e-02 8.147000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 367 398 O_Lyso_46 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 367 401 O_Lyso_46 O_Lyso_52 1 6.993557e-03 3.887751e-05 ; 0.420888 3.145124e-01 6.123518e-01 1.471250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 367 412 @@ -28659,18 +31476,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_47 OD2_Lyso_47 1 0.000000e+00 8.431656e-07 ; 0.311764 -8.431656e-07 9.999991e-01 7.499336e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 368 373 N_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.699283e-06 ; 0.352649 -3.699283e-06 9.999917e-01 9.998752e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 377 N_Lyso_47 CB_Lyso_48 1 0.000000e+00 5.312028e-06 ; 0.363445 -5.312028e-06 4.941331e-01 1.770747e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 378 - N_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.004803e-06 ; 0.346592 -3.004803e-06 7.617900e-04 8.503521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 379 + N_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.646694e-06 ; 0.342946 -2.646694e-06 7.617900e-04 8.503521e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 379 + N_Lyso_47 CD_Lyso_48 1 0.000000e+00 4.163539e-06 ; 0.356141 -4.163539e-06 0.000000e+00 3.430850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 380 N_Lyso_47 C_Lyso_48 1 2.536896e-03 1.271010e-05 ; 0.413658 1.265891e-01 3.707781e-01 3.244981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 368 383 + N_Lyso_47 O_Lyso_48 1 0.000000e+00 1.832118e-07 ; 0.274523 -1.832118e-07 0.000000e+00 1.101718e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 368 384 N_Lyso_47 N_Lyso_49 1 3.827375e-03 1.283087e-05 ; 0.386865 2.854211e-01 6.319524e-01 2.602725e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 385 N_Lyso_47 CA_Lyso_49 1 1.282395e-02 1.406308e-04 ; 0.471350 2.923500e-01 4.690887e-01 1.690807e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 386 - N_Lyso_47 N_Lyso_50 1 0.000000e+00 9.715959e-07 ; 0.315469 -9.715959e-07 7.014800e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 390 N_Lyso_47 CA_Lyso_50 1 7.111742e-03 8.455422e-05 ; 0.477742 1.495398e-01 2.560527e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 391 N_Lyso_47 CB_Lyso_50 1 1.222009e-02 1.200652e-04 ; 0.462797 3.109364e-01 5.716318e-01 1.826475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 392 N_Lyso_47 CG1_Lyso_50 1 5.115211e-03 3.981033e-05 ; 0.445166 1.643128e-01 3.402411e-02 2.605400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 368 393 N_Lyso_47 CG2_Lyso_50 1 2.108093e-03 9.519996e-06 ; 0.406560 1.167032e-01 1.361179e-02 3.181625e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 368 394 - N_Lyso_47 CD_Lyso_50 1 0.000000e+00 2.896195e-06 ; 0.345530 -2.896195e-06 9.996775e-04 3.252600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 368 395 N_Lyso_47 O_Lyso_52 1 3.016720e-03 7.745005e-06 ; 0.370039 2.937571e-01 4.107235e-01 4.400000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 368 412 - N_Lyso_47 N_Lyso_54 1 0.000000e+00 1.472201e-06 ; 0.326586 -1.472201e-06 1.663250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 368 421 N_Lyso_47 CA_Lyso_54 1 8.690209e-03 9.639153e-05 ; 0.472246 1.958671e-01 6.244325e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 422 N_Lyso_47 CB_Lyso_54 1 7.544460e-03 4.212731e-05 ; 0.421201 3.377789e-01 9.581612e-01 4.859250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 368 423 N_Lyso_47 OG1_Lyso_54 1 1.235502e-03 1.153953e-06 ; 0.312649 3.307032e-01 8.361935e-01 2.360000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 368 424 @@ -28679,13 +31495,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CG_Lyso_48 1 0.000000e+00 9.609490e-05 ; 0.462621 -9.609490e-05 4.046423e-01 8.536341e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 379 CA_Lyso_47 CD_Lyso_48 1 0.000000e+00 1.544047e-04 ; 0.481270 -1.544047e-04 3.185434e-02 2.850208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 380 CA_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.831497e-05 ; 0.402934 -1.831497e-05 2.906995e-03 7.378956e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 381 - CA_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.028393e-05 ; 0.384014 -1.028393e-05 4.989950e-04 3.158504e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 369 382 + CA_Lyso_47 NZ_Lyso_48 1 0.000000e+00 8.169452e-06 ; 0.376718 -8.169452e-06 4.989950e-04 3.158504e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 369 382 CA_Lyso_47 C_Lyso_48 1 0.000000e+00 9.122924e-06 ; 0.380199 -9.122924e-06 1.000000e+00 9.999998e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 383 CA_Lyso_47 O_Lyso_48 1 0.000000e+00 3.834838e-05 ; 0.428528 -3.834838e-05 1.519148e-01 6.666831e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 384 CA_Lyso_47 N_Lyso_49 1 0.000000e+00 4.631086e-06 ; 0.359314 -4.631086e-06 1.000000e+00 4.824556e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 385 CA_Lyso_47 CA_Lyso_49 1 0.000000e+00 3.111763e-05 ; 0.421131 -3.111763e-05 1.000000e+00 4.587705e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 386 CA_Lyso_47 CB_Lyso_49 1 0.000000e+00 4.270065e-05 ; 0.432384 -4.270065e-05 3.034669e-01 1.018858e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 369 387 CA_Lyso_47 C_Lyso_49 1 8.670449e-03 1.248059e-04 ; 0.493210 1.505872e-01 3.991253e-01 2.201184e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 388 + CA_Lyso_47 O_Lyso_49 1 0.000000e+00 2.559997e-06 ; 0.341995 -2.559997e-06 0.000000e+00 3.213047e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 389 CA_Lyso_47 N_Lyso_50 1 7.580334e-03 4.522895e-05 ; 0.425881 3.176144e-01 9.995986e-01 2.215802e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 390 CA_Lyso_47 CA_Lyso_50 1 1.239329e-02 1.544031e-04 ; 0.481480 2.486894e-01 9.999958e-01 8.350412e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 391 CA_Lyso_47 CB_Lyso_50 1 8.671266e-03 8.011581e-05 ; 0.458078 2.346317e-01 9.988908e-01 1.093219e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 392 @@ -28701,7 +31518,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CA_Lyso_52 1 1.342078e-02 1.324436e-04 ; 0.463136 3.399886e-01 9.997798e-01 1.997675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 403 CA_Lyso_47 CB_Lyso_52 1 2.219645e-02 5.274154e-04 ; 0.536181 2.335362e-01 1.289096e-01 2.482125e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 404 CA_Lyso_47 CG_Lyso_52 1 2.598218e-02 5.775363e-04 ; 0.530254 2.922212e-01 3.987625e-01 3.076775e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 405 - CA_Lyso_47 CD_Lyso_52 1 0.000000e+00 3.914840e-05 ; 0.429266 -3.914840e-05 3.188175e-04 6.434700e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 369 406 CA_Lyso_47 C_Lyso_52 1 4.069208e-03 1.217536e-05 ; 0.379602 3.399992e-01 9.999850e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 411 CA_Lyso_47 O_Lyso_52 1 6.085309e-04 2.722866e-07 ; 0.276561 3.400000e-01 1.000000e+00 2.501500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 369 412 CA_Lyso_47 N_Lyso_53 1 1.054191e-02 8.374999e-05 ; 0.446695 3.317368e-01 8.529910e-01 2.493250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 369 413 @@ -28716,20 +31532,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_47 CB_Lyso_54 1 1.043175e-02 8.001607e-05 ; 0.444089 3.399989e-01 9.999789e-01 3.893825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 423 CA_Lyso_47 OG1_Lyso_54 1 3.318920e-03 8.110950e-06 ; 0.367011 3.395172e-01 9.907521e-01 1.611925e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 369 424 CA_Lyso_47 CG2_Lyso_54 1 4.121847e-03 1.249262e-05 ; 0.380417 3.399932e-01 9.998684e-01 4.459675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 369 425 - CA_Lyso_47 C_Lyso_54 1 0.000000e+00 2.478306e-05 ; 0.413218 -2.478306e-05 4.025000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 369 426 - CA_Lyso_47 CA_Lyso_55 1 0.000000e+00 1.026406e-04 ; 0.465168 -1.026406e-04 3.558500e-05 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 369 429 CB_Lyso_47 CA_Lyso_48 1 0.000000e+00 2.678283e-05 ; 0.415899 -2.678283e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 377 CB_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.655618e-05 ; 0.399558 -1.655618e-05 9.828428e-01 5.733218e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 378 CB_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.290319e-05 ; 0.423094 -3.290319e-05 2.772848e-01 1.635554e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 379 CB_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.445210e-05 ; 0.424719 -3.445210e-05 1.245030e-02 2.927628e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 380 CB_Lyso_47 CE_Lyso_48 1 0.000000e+00 5.881838e-06 ; 0.366544 -5.881838e-06 3.190457e-03 1.460136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 381 - CB_Lyso_47 NZ_Lyso_48 1 0.000000e+00 6.069679e-06 ; 0.367505 -6.069679e-06 6.688250e-04 9.368307e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 370 382 + CB_Lyso_47 NZ_Lyso_48 1 0.000000e+00 5.326997e-06 ; 0.363530 -5.326997e-06 6.688250e-04 9.368307e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 370 382 CB_Lyso_47 C_Lyso_48 1 0.000000e+00 8.404611e-05 ; 0.457485 -8.404611e-05 4.306188e-02 6.049606e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 383 - CB_Lyso_47 CA_Lyso_50 1 0.000000e+00 2.457850e-05 ; 0.412933 -2.457850e-05 2.355825e-04 1.549973e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 391 + CB_Lyso_47 O_Lyso_48 1 0.000000e+00 1.913895e-06 ; 0.333805 -1.913895e-06 0.000000e+00 2.295707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 370 384 + CB_Lyso_47 N_Lyso_49 1 0.000000e+00 3.347325e-06 ; 0.349724 -3.347325e-06 0.000000e+00 1.219162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 385 + CB_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.770882e-05 ; 0.417079 -2.770882e-05 0.000000e+00 1.629094e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 386 + CB_Lyso_47 CB_Lyso_49 1 0.000000e+00 9.329735e-06 ; 0.380910 -9.329735e-06 0.000000e+00 7.309597e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 387 + CB_Lyso_47 C_Lyso_49 1 0.000000e+00 3.834600e-06 ; 0.353707 -3.834600e-06 0.000000e+00 2.903989e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 388 + CB_Lyso_47 O_Lyso_49 1 0.000000e+00 4.617045e-06 ; 0.359223 -4.617045e-06 0.000000e+00 3.839740e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 370 389 + CB_Lyso_47 N_Lyso_50 1 0.000000e+00 4.177261e-06 ; 0.356239 -4.177261e-06 0.000000e+00 3.515672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 390 + CB_Lyso_47 CA_Lyso_50 1 0.000000e+00 1.577253e-05 ; 0.397947 -1.577253e-05 2.355825e-04 1.549973e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 391 CB_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.486554e-04 ; 0.515070 -3.486554e-04 3.017401e-02 1.429961e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 392 + CB_Lyso_47 CG1_Lyso_50 1 0.000000e+00 2.083654e-05 ; 0.407288 -2.083654e-05 0.000000e+00 1.381301e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 370 393 CB_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.581659e-05 ; 0.398039 -1.581659e-05 3.174257e-03 8.796607e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 394 - CB_Lyso_47 CD_Lyso_50 1 0.000000e+00 2.389280e-05 ; 0.411961 -2.389280e-05 2.951000e-05 1.180288e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 395 - CB_Lyso_47 N_Lyso_51 1 0.000000e+00 5.831244e-06 ; 0.366280 -5.831244e-06 3.110500e-05 6.512075e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 398 + CB_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.704644e-05 ; 0.400531 -1.704644e-05 2.951000e-05 1.180288e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 395 CB_Lyso_47 C_Lyso_51 1 2.977452e-03 2.814457e-05 ; 0.459824 7.874715e-02 6.557182e-03 2.548575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 370 400 CB_Lyso_47 N_Lyso_52 1 7.714926e-03 5.711883e-05 ; 0.441477 2.605099e-01 2.166224e-01 3.930250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 370 402 CB_Lyso_47 CA_Lyso_52 1 1.597003e-02 1.878160e-04 ; 0.476875 3.394836e-01 9.901127e-01 6.253925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 403 @@ -28747,10 +31568,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_47 CB_Lyso_54 1 1.795041e-02 2.370369e-04 ; 0.486172 3.398388e-01 9.969024e-01 6.930600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 423 CB_Lyso_47 OG1_Lyso_54 1 6.414803e-03 3.158383e-05 ; 0.412458 3.257181e-01 7.597076e-01 2.046700e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 370 424 CB_Lyso_47 CG2_Lyso_54 1 1.129101e-02 9.527834e-05 ; 0.451208 3.345116e-01 8.997746e-01 8.588350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 370 425 - CB_Lyso_47 CA_Lyso_55 1 0.000000e+00 4.750077e-05 ; 0.436240 -4.750077e-05 5.722250e-05 5.620750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 370 429 CG_Lyso_47 O_Lyso_47 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.148889e-01 6.273019e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 375 CG_Lyso_47 N_Lyso_48 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.249614e-01 7.884936e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 371 376 - CG_Lyso_47 CA_Lyso_48 1 0.000000e+00 1.610952e-05 ; 0.398649 -1.610952e-05 9.693800e-04 3.503057e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 377 + CG_Lyso_47 CA_Lyso_48 1 0.000000e+00 1.531881e-05 ; 0.396980 -1.531881e-05 9.693800e-04 3.503057e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 377 + CG_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.305476e-06 ; 0.357137 -4.305476e-06 0.000000e+00 4.933918e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 378 + CG_Lyso_47 CG_Lyso_48 1 0.000000e+00 5.045207e-06 ; 0.361887 -5.045207e-06 0.000000e+00 2.975037e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 379 + CG_Lyso_47 CD_Lyso_48 1 0.000000e+00 2.706571e-06 ; 0.343586 -2.706571e-06 0.000000e+00 7.565290e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 380 + CG_Lyso_47 CE_Lyso_48 1 0.000000e+00 7.551398e-06 ; 0.374256 -7.551398e-06 0.000000e+00 5.067142e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 381 + CG_Lyso_47 NZ_Lyso_48 1 0.000000e+00 2.967042e-06 ; 0.346226 -2.967042e-06 0.000000e+00 3.656275e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 371 382 + CG_Lyso_47 C_Lyso_48 1 0.000000e+00 2.003872e-06 ; 0.335086 -2.003872e-06 0.000000e+00 1.102471e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 383 + CG_Lyso_47 O_Lyso_48 1 0.000000e+00 6.919312e-07 ; 0.306670 -6.919312e-07 0.000000e+00 6.870280e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 384 + CG_Lyso_47 N_Lyso_49 1 0.000000e+00 9.737968e-07 ; 0.315529 -9.737968e-07 0.000000e+00 2.460177e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 371 385 + CG_Lyso_47 CA_Lyso_49 1 0.000000e+00 8.728345e-06 ; 0.378801 -8.728345e-06 0.000000e+00 4.088650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 386 + CG_Lyso_47 CB_Lyso_49 1 0.000000e+00 4.004910e-06 ; 0.354990 -4.004910e-06 0.000000e+00 2.790459e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 387 + CG_Lyso_47 C_Lyso_49 1 0.000000e+00 2.931357e-06 ; 0.345878 -2.931357e-06 0.000000e+00 3.330510e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 388 + CG_Lyso_47 O_Lyso_49 1 0.000000e+00 4.224326e-07 ; 0.294315 -4.224326e-07 0.000000e+00 9.455392e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 389 + CG_Lyso_47 CA_Lyso_50 1 0.000000e+00 1.445828e-05 ; 0.395072 -1.445828e-05 0.000000e+00 2.916115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 391 + CG_Lyso_47 CB_Lyso_50 1 0.000000e+00 1.565391e-05 ; 0.397697 -1.565391e-05 0.000000e+00 5.309955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 392 + CG_Lyso_47 CG1_Lyso_50 1 0.000000e+00 3.242336e-06 ; 0.348796 -3.242336e-06 0.000000e+00 5.920080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 371 393 + CG_Lyso_47 CG2_Lyso_50 1 0.000000e+00 5.503659e-06 ; 0.364520 -5.503659e-06 0.000000e+00 4.227595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 394 + CG_Lyso_47 CD_Lyso_50 1 0.000000e+00 4.254803e-06 ; 0.356785 -4.254803e-06 0.000000e+00 6.681800e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 371 395 CG_Lyso_47 CA_Lyso_52 1 1.590824e-02 2.189507e-04 ; 0.489539 2.889603e-01 3.745096e-01 4.843125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 403 CG_Lyso_47 C_Lyso_52 1 3.806132e-03 1.067260e-05 ; 0.375518 3.393419e-01 9.874163e-01 3.752000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 371 411 CG_Lyso_47 O_Lyso_52 1 8.333388e-04 5.106856e-07 ; 0.291444 3.399613e-01 9.992561e-01 1.666975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 371 412 @@ -28771,13 +31608,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_47 CA_Lyso_55 1 1.162437e-02 1.541874e-04 ; 0.486534 2.190937e-01 9.763143e-02 1.290700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 371 429 OD1_Lyso_47 OD1_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 372 OD1_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 373 - OD1_Lyso_47 C_Lyso_47 1 0.000000e+00 2.305674e-06 ; 0.339026 -2.305674e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 374 - OD1_Lyso_47 O_Lyso_47 1 0.000000e+00 1.051596e-05 ; 0.384728 -1.051596e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 375 - OD1_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 384 - OD1_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 389 + OD1_Lyso_47 C_Lyso_47 1 0.000000e+00 2.117429e-06 ; 0.336628 -2.117429e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 374 + OD1_Lyso_47 O_Lyso_47 1 0.000000e+00 1.014422e-05 ; 0.383576 -1.014422e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 375 + OD1_Lyso_47 N_Lyso_48 1 0.000000e+00 1.454717e-06 ; 0.326261 -1.454717e-06 0.000000e+00 1.826928e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 376 + OD1_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.620356e-06 ; 0.352016 -3.620356e-06 0.000000e+00 1.418697e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 377 + OD1_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.195901e-06 ; 0.320977 -1.195901e-06 0.000000e+00 1.963948e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 378 + OD1_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.835366e-06 ; 0.344919 -2.835366e-06 0.000000e+00 1.604981e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 379 + OD1_Lyso_47 CD_Lyso_48 1 0.000000e+00 8.494039e-07 ; 0.311956 -8.494039e-07 0.000000e+00 5.900575e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 380 + OD1_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.879807e-06 ; 0.333306 -1.879807e-06 0.000000e+00 3.897337e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 381 + OD1_Lyso_47 NZ_Lyso_48 1 0.000000e+00 7.301703e-07 ; 0.308048 -7.301703e-07 0.000000e+00 2.618265e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 372 382 + OD1_Lyso_47 C_Lyso_48 1 0.000000e+00 4.900797e-07 ; 0.297981 -4.900797e-07 0.000000e+00 4.378913e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 383 + OD1_Lyso_47 O_Lyso_48 1 0.000000e+00 8.196911e-06 ; 0.376823 -8.196911e-06 0.000000e+00 1.128823e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 384 + OD1_Lyso_47 N_Lyso_49 1 0.000000e+00 3.972134e-07 ; 0.292810 -3.972134e-07 0.000000e+00 1.534687e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 385 + OD1_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.678761e-06 ; 0.343290 -2.678761e-06 0.000000e+00 2.652913e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 386 + OD1_Lyso_47 CB_Lyso_49 1 0.000000e+00 3.534750e-06 ; 0.351315 -3.534750e-06 0.000000e+00 1.954874e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 387 + OD1_Lyso_47 C_Lyso_49 1 0.000000e+00 7.352829e-07 ; 0.308227 -7.352829e-07 0.000000e+00 2.743300e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 388 + OD1_Lyso_47 O_Lyso_49 1 0.000000e+00 7.158978e-06 ; 0.372595 -7.158978e-06 0.000000e+00 1.869182e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 389 + OD1_Lyso_47 CA_Lyso_50 1 0.000000e+00 3.439864e-06 ; 0.350519 -3.439864e-06 0.000000e+00 1.675927e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 391 + OD1_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.717755e-06 ; 0.352796 -3.717755e-06 0.000000e+00 2.878047e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 392 + OD1_Lyso_47 CG1_Lyso_50 1 0.000000e+00 1.839957e-06 ; 0.332711 -1.839957e-06 0.000000e+00 3.321792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 372 393 + OD1_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.294559e-06 ; 0.323105 -1.294559e-06 0.000000e+00 2.180490e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 394 + OD1_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.395766e-06 ; 0.325138 -1.395766e-06 0.000000e+00 3.756265e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 372 395 OD1_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 397 OD1_Lyso_47 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 401 - OD1_Lyso_47 CA_Lyso_52 1 0.000000e+00 3.791771e-06 ; 0.353376 -3.791771e-06 6.246125e-04 3.449425e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 403 OD1_Lyso_47 C_Lyso_52 1 3.103518e-03 7.408419e-06 ; 0.365577 3.250297e-01 7.497108e-01 5.298750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 372 411 OD1_Lyso_47 O_Lyso_52 1 6.646919e-04 3.248642e-07 ; 0.280660 3.400000e-01 1.000000e+00 4.143275e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 412 OD1_Lyso_47 N_Lyso_53 1 1.871325e-03 3.824604e-06 ; 0.356237 2.289032e-01 1.179145e-01 2.497250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 413 @@ -28799,7 +31652,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_47 CA_Lyso_55 1 6.540969e-03 3.792527e-05 ; 0.423852 2.820301e-01 3.277536e-01 1.341225e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 372 429 OD1_Lyso_47 OD1_Lyso_55 1 1.561617e-03 6.983260e-06 ; 0.405895 8.730332e-02 7.730737e-03 5.347975e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 372 432 OD1_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 435 - OD1_Lyso_47 N_Lyso_56 1 0.000000e+00 7.419403e-07 ; 0.308459 -7.419403e-07 3.747500e-06 2.505250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 372 436 OD1_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 439 OD1_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 446 OD1_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 372 454 @@ -28943,13 +31795,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_47 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 1283 OD1_Lyso_47 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 372 1284 OD2_Lyso_47 OD2_Lyso_47 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 373 373 - OD2_Lyso_47 C_Lyso_47 1 0.000000e+00 2.305674e-06 ; 0.339026 -2.305674e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 374 - OD2_Lyso_47 O_Lyso_47 1 0.000000e+00 1.051596e-05 ; 0.384728 -1.051596e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 375 - OD2_Lyso_47 O_Lyso_48 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 384 - OD2_Lyso_47 O_Lyso_49 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 389 + OD2_Lyso_47 C_Lyso_47 1 0.000000e+00 2.117429e-06 ; 0.336628 -2.117429e-06 2.288750e-04 5.170623e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 374 + OD2_Lyso_47 O_Lyso_47 1 0.000000e+00 1.014422e-05 ; 0.383576 -1.014422e-05 5.292725e-04 3.866169e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 375 + OD2_Lyso_47 N_Lyso_48 1 0.000000e+00 1.454717e-06 ; 0.326261 -1.454717e-06 0.000000e+00 1.826928e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 376 + OD2_Lyso_47 CA_Lyso_48 1 0.000000e+00 3.620356e-06 ; 0.352016 -3.620356e-06 0.000000e+00 1.418697e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 377 + OD2_Lyso_47 CB_Lyso_48 1 0.000000e+00 1.195901e-06 ; 0.320977 -1.195901e-06 0.000000e+00 1.963948e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 378 + OD2_Lyso_47 CG_Lyso_48 1 0.000000e+00 2.835366e-06 ; 0.344919 -2.835366e-06 0.000000e+00 1.604981e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 379 + OD2_Lyso_47 CD_Lyso_48 1 0.000000e+00 8.494039e-07 ; 0.311956 -8.494039e-07 0.000000e+00 5.900575e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 380 + OD2_Lyso_47 CE_Lyso_48 1 0.000000e+00 1.879807e-06 ; 0.333306 -1.879807e-06 0.000000e+00 3.897337e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 381 + OD2_Lyso_47 NZ_Lyso_48 1 0.000000e+00 7.301703e-07 ; 0.308048 -7.301703e-07 0.000000e+00 2.618265e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 373 382 + OD2_Lyso_47 C_Lyso_48 1 0.000000e+00 4.900797e-07 ; 0.297981 -4.900797e-07 0.000000e+00 4.378913e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 383 + OD2_Lyso_47 O_Lyso_48 1 0.000000e+00 8.196911e-06 ; 0.376823 -8.196911e-06 0.000000e+00 1.128823e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 384 + OD2_Lyso_47 N_Lyso_49 1 0.000000e+00 3.972134e-07 ; 0.292810 -3.972134e-07 0.000000e+00 1.534687e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 385 + OD2_Lyso_47 CA_Lyso_49 1 0.000000e+00 2.678761e-06 ; 0.343290 -2.678761e-06 0.000000e+00 2.652913e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 386 + OD2_Lyso_47 CB_Lyso_49 1 0.000000e+00 3.534750e-06 ; 0.351315 -3.534750e-06 0.000000e+00 1.954874e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 387 + OD2_Lyso_47 C_Lyso_49 1 0.000000e+00 7.352829e-07 ; 0.308227 -7.352829e-07 0.000000e+00 2.743300e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 388 + OD2_Lyso_47 O_Lyso_49 1 0.000000e+00 7.158978e-06 ; 0.372595 -7.158978e-06 0.000000e+00 1.869182e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 389 + OD2_Lyso_47 CA_Lyso_50 1 0.000000e+00 3.439864e-06 ; 0.350519 -3.439864e-06 0.000000e+00 1.675927e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 391 + OD2_Lyso_47 CB_Lyso_50 1 0.000000e+00 3.717755e-06 ; 0.352796 -3.717755e-06 0.000000e+00 2.878047e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 392 + OD2_Lyso_47 CG1_Lyso_50 1 0.000000e+00 1.839957e-06 ; 0.332711 -1.839957e-06 0.000000e+00 3.321792e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 373 393 + OD2_Lyso_47 CG2_Lyso_50 1 0.000000e+00 1.294559e-06 ; 0.323105 -1.294559e-06 0.000000e+00 2.180490e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 394 + OD2_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.395766e-06 ; 0.325138 -1.395766e-06 0.000000e+00 3.756265e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 373 395 OD2_Lyso_47 O_Lyso_50 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 397 OD2_Lyso_47 O_Lyso_51 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 401 - OD2_Lyso_47 CA_Lyso_52 1 0.000000e+00 3.791771e-06 ; 0.353376 -3.791771e-06 6.246125e-04 3.449425e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 403 OD2_Lyso_47 C_Lyso_52 1 3.103518e-03 7.408419e-06 ; 0.365577 3.250297e-01 7.497108e-01 5.298750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 373 411 OD2_Lyso_47 O_Lyso_52 1 6.646919e-04 3.248642e-07 ; 0.280660 3.400000e-01 1.000000e+00 4.143275e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 412 OD2_Lyso_47 N_Lyso_53 1 1.871325e-03 3.824604e-06 ; 0.356237 2.289032e-01 1.179145e-01 2.497250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 413 @@ -28971,7 +31839,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_47 CA_Lyso_55 1 6.540969e-03 3.792527e-05 ; 0.423852 2.820301e-01 3.277536e-01 1.341225e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 373 429 OD2_Lyso_47 OD1_Lyso_55 1 1.561617e-03 6.983260e-06 ; 0.405895 8.730332e-02 7.730737e-03 5.347975e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 373 432 OD2_Lyso_47 O_Lyso_55 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 435 - OD2_Lyso_47 N_Lyso_56 1 0.000000e+00 7.419403e-07 ; 0.308459 -7.419403e-07 3.747500e-06 2.505250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 373 436 OD2_Lyso_47 O_Lyso_56 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 439 OD2_Lyso_47 O_Lyso_57 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 446 OD2_Lyso_47 O_Lyso_58 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 373 454 @@ -29117,17 +31984,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_47 CG_Lyso_48 1 0.000000e+00 3.839320e-05 ; 0.428569 -3.839320e-05 9.997676e-01 9.994801e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 379 C_Lyso_47 CD_Lyso_48 1 0.000000e+00 1.863476e-05 ; 0.403516 -1.863476e-05 1.045091e-01 4.097169e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 380 C_Lyso_47 CE_Lyso_48 1 0.000000e+00 6.036262e-05 ; 0.445038 -6.036262e-05 5.771337e-03 7.921720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 381 + C_Lyso_47 NZ_Lyso_48 1 0.000000e+00 1.459099e-06 ; 0.326343 -1.459099e-06 0.000000e+00 1.601472e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 374 382 C_Lyso_47 O_Lyso_48 1 0.000000e+00 4.056473e-06 ; 0.355369 -4.056473e-06 9.990496e-01 8.967797e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 384 C_Lyso_47 N_Lyso_49 1 0.000000e+00 1.387198e-06 ; 0.324971 -1.387198e-06 1.000000e+00 9.437607e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 385 C_Lyso_47 CA_Lyso_49 1 0.000000e+00 6.188581e-06 ; 0.368100 -6.188581e-06 9.999947e-01 7.536845e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 386 C_Lyso_47 CB_Lyso_49 1 0.000000e+00 1.823493e-05 ; 0.402787 -1.823493e-05 1.064076e-01 1.607226e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 387 C_Lyso_47 C_Lyso_49 1 3.860153e-03 2.121331e-05 ; 0.420082 1.756065e-01 7.957750e-01 2.711762e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 388 + C_Lyso_47 O_Lyso_49 1 0.000000e+00 4.952251e-07 ; 0.298241 -4.952251e-07 0.000000e+00 2.605517e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 389 C_Lyso_47 N_Lyso_50 1 2.700006e-03 6.013776e-06 ; 0.361380 3.030555e-01 9.994844e-01 2.931902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 390 C_Lyso_47 CA_Lyso_50 1 7.812438e-03 5.217535e-05 ; 0.433957 2.924474e-01 1.000000e+00 3.597700e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 391 C_Lyso_47 CB_Lyso_50 1 9.118123e-03 7.541851e-05 ; 0.449706 2.755960e-01 9.789444e-01 4.870907e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 392 C_Lyso_47 CG1_Lyso_50 1 0.000000e+00 3.485474e-05 ; 0.425130 -3.485474e-05 1.523288e-02 7.485110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 393 C_Lyso_47 CG2_Lyso_50 1 1.641597e-03 7.974938e-06 ; 0.411538 8.447839e-02 1.849527e-02 3.639797e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 394 - C_Lyso_47 CD_Lyso_50 1 0.000000e+00 5.788986e-06 ; 0.366058 -5.788986e-06 8.352950e-04 3.637845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 395 + C_Lyso_47 CD_Lyso_50 1 0.000000e+00 5.395128e-06 ; 0.363915 -5.395128e-06 8.352950e-04 3.637845e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 395 C_Lyso_47 C_Lyso_50 1 7.941483e-03 5.095727e-05 ; 0.431073 3.094120e-01 5.551073e-01 3.578750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 396 C_Lyso_47 N_Lyso_51 1 2.737575e-03 5.510533e-06 ; 0.355335 3.399997e-01 9.999933e-01 1.153550e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 398 C_Lyso_47 CA_Lyso_51 1 6.647408e-03 3.249943e-05 ; 0.411975 3.399139e-01 9.983437e-01 2.269300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 374 399 @@ -29137,21 +32006,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_47 CA_Lyso_52 1 1.320340e-02 1.302022e-04 ; 0.463079 3.347290e-01 9.035459e-01 2.497250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 403 C_Lyso_47 C_Lyso_52 1 6.508317e-03 3.235698e-05 ; 0.413127 3.272724e-01 7.827725e-01 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 374 411 C_Lyso_47 O_Lyso_52 1 1.736242e-03 2.220291e-06 ; 0.329458 3.394304e-01 9.890993e-01 2.500500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 374 412 - C_Lyso_47 N_Lyso_53 1 0.000000e+00 1.903719e-06 ; 0.333657 -1.903719e-06 2.590425e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 374 413 C_Lyso_47 CA_Lyso_53 1 9.588893e-03 1.382554e-04 ; 0.493347 1.662627e-01 3.532501e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 414 - C_Lyso_47 ND2_Lyso_53 1 0.000000e+00 4.599959e-06 ; 0.359112 -4.599959e-06 9.287500e-06 1.365725e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 374 418 C_Lyso_47 CB_Lyso_54 1 4.443731e-03 6.250848e-05 ; 0.491321 7.897628e-02 6.586157e-03 6.760500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 374 423 C_Lyso_47 CG2_Lyso_54 1 7.783597e-03 6.028657e-05 ; 0.444809 2.512350e-01 1.812146e-01 7.489750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 374 425 O_Lyso_47 O_Lyso_47 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 375 O_Lyso_47 CB_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999604e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 378 O_Lyso_47 CG_Lyso_48 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.541197e-01 6.352784e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 379 O_Lyso_47 CD_Lyso_48 1 0.000000e+00 3.181940e-05 ; 0.421914 -3.181940e-05 1.688175e-02 1.496679e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 380 - O_Lyso_47 CE_Lyso_48 1 0.000000e+00 5.741397e-06 ; 0.365807 -5.741397e-06 7.750000e-08 3.838703e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 381 + O_Lyso_47 CE_Lyso_48 1 0.000000e+00 2.712754e-06 ; 0.343651 -2.712754e-06 7.750000e-08 3.838703e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 381 + O_Lyso_47 NZ_Lyso_48 1 0.000000e+00 9.924815e-07 ; 0.316029 -9.924815e-07 0.000000e+00 9.288035e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 375 382 O_Lyso_47 C_Lyso_48 1 0.000000e+00 5.702965e-07 ; 0.301769 -5.702965e-07 9.999868e-01 9.804980e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 383 O_Lyso_47 O_Lyso_48 1 0.000000e+00 2.614092e-06 ; 0.342592 -2.614092e-06 1.000000e+00 8.598659e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 384 O_Lyso_47 N_Lyso_49 1 0.000000e+00 2.819048e-06 ; 0.344753 -2.819048e-06 9.956434e-01 6.015653e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 385 O_Lyso_47 CA_Lyso_49 1 0.000000e+00 7.750967e-06 ; 0.375071 -7.750967e-06 9.709049e-01 4.615941e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 386 - O_Lyso_47 CB_Lyso_49 1 0.000000e+00 2.585319e-06 ; 0.342276 -2.585319e-06 2.055000e-05 1.721609e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 387 + O_Lyso_47 CB_Lyso_49 1 0.000000e+00 1.608292e-06 ; 0.329001 -1.608292e-06 2.055000e-05 1.721609e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 387 O_Lyso_47 C_Lyso_49 1 1.936488e-03 5.054097e-06 ; 0.371055 1.854924e-01 5.683765e-01 1.601332e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 388 O_Lyso_47 O_Lyso_49 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.102640e-01 7.173628e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 389 O_Lyso_47 N_Lyso_50 1 8.831487e-04 6.896315e-07 ; 0.303457 2.827422e-01 9.685747e-01 4.200147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 390 @@ -29159,7 +32027,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 CB_Lyso_50 1 3.769126e-03 1.388649e-05 ; 0.392999 2.557578e-01 9.542359e-01 6.954968e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 392 O_Lyso_47 CG1_Lyso_50 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 5.809602e-03 9.336710e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 393 O_Lyso_47 CG2_Lyso_50 1 7.247252e-04 1.705027e-06 ; 0.364692 7.701148e-02 2.018840e-02 4.586898e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 394 - O_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.727151e-06 ; 0.330962 -1.727151e-06 4.933125e-04 6.472515e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 395 + O_Lyso_47 CD_Lyso_50 1 0.000000e+00 1.480749e-06 ; 0.326743 -1.480749e-06 4.933125e-04 6.472515e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 395 O_Lyso_47 C_Lyso_50 1 2.329327e-03 3.993057e-06 ; 0.345949 3.397000e-01 9.942435e-01 3.513000e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 396 O_Lyso_47 O_Lyso_50 1 6.750129e-03 4.628559e-05 ; 0.435869 2.461038e-01 3.643533e-01 3.197715e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 397 O_Lyso_47 N_Lyso_51 1 3.452550e-04 8.764779e-08 ; 0.251633 3.400000e-01 1.000000e+00 2.278600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 398 @@ -29168,16 +32036,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 O_Lyso_51 1 2.257180e-03 4.062938e-06 ; 0.348775 3.134960e-01 6.004918e-01 3.784475e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 401 O_Lyso_47 N_Lyso_52 1 6.778187e-04 3.392840e-07 ; 0.281779 3.385351e-01 9.722054e-01 2.502000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 402 O_Lyso_47 CA_Lyso_52 1 4.321810e-03 1.379287e-05 ; 0.383706 3.385452e-01 9.723944e-01 4.280500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 403 - O_Lyso_47 CB_Lyso_52 1 0.000000e+00 2.499490e-06 ; 0.341314 -2.499490e-06 2.996350e-04 5.001750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 404 - O_Lyso_47 CG_Lyso_52 1 0.000000e+00 2.933698e-06 ; 0.345901 -2.933698e-06 7.320000e-05 8.900000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 375 405 O_Lyso_47 C_Lyso_52 1 2.953850e-03 6.623081e-06 ; 0.361781 3.293493e-01 8.146896e-01 3.632500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 375 411 O_Lyso_47 O_Lyso_52 1 8.789548e-04 5.680872e-07 ; 0.294041 3.399837e-01 9.996869e-01 9.939500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 412 - O_Lyso_47 N_Lyso_53 1 0.000000e+00 8.012932e-07 ; 0.310444 -8.012932e-07 1.803500e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 375 413 - O_Lyso_47 CA_Lyso_53 1 0.000000e+00 4.421641e-06 ; 0.357930 -4.421641e-06 9.444800e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 414 - O_Lyso_47 OD1_Lyso_53 1 0.000000e+00 4.518103e-06 ; 0.358575 -4.518103e-06 5.257750e-05 9.810200e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 375 417 + O_Lyso_47 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 417 O_Lyso_47 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 420 - O_Lyso_47 CB_Lyso_54 1 0.000000e+00 7.748055e-06 ; 0.375059 -7.748055e-06 5.007500e-06 1.006025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 375 423 - O_Lyso_47 OG1_Lyso_54 1 0.000000e+00 3.944989e-07 ; 0.292642 -3.944989e-07 8.232350e-04 8.514250e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 375 424 O_Lyso_47 CG2_Lyso_54 1 1.941446e-03 8.848660e-06 ; 0.407185 1.064910e-01 1.118335e-02 1.000000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 375 425 O_Lyso_47 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 427 O_Lyso_47 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 375 432 @@ -29326,15 +32188,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_47 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 375 1284 N_Lyso_48 CD_Lyso_48 1 0.000000e+00 1.274183e-05 ; 0.390933 -1.274183e-05 9.334289e-01 9.413787e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 380 N_Lyso_48 CE_Lyso_48 1 0.000000e+00 9.531684e-06 ; 0.381590 -9.531684e-06 1.465346e-01 2.679262e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 381 - N_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.288693e-06 ; 0.322983 -1.288693e-06 6.585000e-04 3.615115e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 376 382 + N_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.108272e-06 ; 0.318948 -1.108272e-06 6.585000e-04 3.615115e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 376 382 N_Lyso_48 CA_Lyso_49 1 0.000000e+00 4.922591e-06 ; 0.361146 -4.922591e-06 9.999924e-01 9.999692e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 376 386 N_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.329145e-06 ; 0.357300 -4.329145e-06 2.547734e-01 1.907522e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 376 387 N_Lyso_48 C_Lyso_49 1 0.000000e+00 2.027730e-06 ; 0.335416 -2.027730e-06 1.480691e-01 4.134462e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 376 388 + N_Lyso_48 O_Lyso_49 1 0.000000e+00 2.622724e-07 ; 0.282854 -2.622724e-07 0.000000e+00 2.204390e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 376 389 N_Lyso_48 N_Lyso_50 1 3.349523e-03 1.179481e-05 ; 0.390048 2.378018e-01 3.935029e-01 4.051775e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 376 390 N_Lyso_48 CA_Lyso_50 1 1.028047e-02 1.176609e-04 ; 0.474719 2.245606e-01 1.342089e-01 1.782932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 376 391 + N_Lyso_48 CG1_Lyso_50 1 0.000000e+00 4.176707e-06 ; 0.356235 -4.176707e-06 0.000000e+00 3.512207e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 393 + N_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.800065e-06 ; 0.344559 -2.800065e-06 0.000000e+00 1.651272e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 376 394 N_Lyso_48 N_Lyso_51 1 2.570876e-03 9.749025e-06 ; 0.394894 1.694888e-01 3.758743e-02 8.425250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 376 398 N_Lyso_48 CA_Lyso_51 1 5.129512e-03 3.877927e-05 ; 0.443017 1.696260e-01 3.768682e-02 1.757575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 376 399 - N_Lyso_48 O_Lyso_52 1 0.000000e+00 9.094241e-07 ; 0.313736 -9.094241e-07 4.130000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 376 412 CA_Lyso_48 CE_Lyso_48 1 0.000000e+00 2.708965e-05 ; 0.416294 -2.708965e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 381 CA_Lyso_48 NZ_Lyso_48 1 0.000000e+00 3.662159e-05 ; 0.426886 -3.662159e-05 3.152681e-01 6.150858e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 377 382 CA_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.021804e-05 ; 0.430231 -4.021804e-05 1.000000e+00 9.999963e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 387 @@ -29343,48 +32207,167 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_48 N_Lyso_50 1 0.000000e+00 5.070984e-06 ; 0.362041 -5.070984e-06 1.000000e+00 3.922915e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 390 CA_Lyso_48 CA_Lyso_50 1 0.000000e+00 3.547116e-05 ; 0.425752 -3.547116e-05 1.000000e+00 3.748890e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 377 391 CA_Lyso_48 CB_Lyso_50 1 0.000000e+00 1.344888e-04 ; 0.475763 -1.344888e-04 5.773835e-01 1.829263e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 377 392 - CA_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.142990e-05 ; 0.408243 -2.142990e-05 4.910300e-04 6.282667e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 394 + CA_Lyso_48 CG1_Lyso_50 1 0.000000e+00 2.809076e-05 ; 0.417555 -2.809076e-05 0.000000e+00 1.533388e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 393 + CA_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.752405e-05 ; 0.401454 -1.752405e-05 4.910300e-04 6.282667e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 394 + CA_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.620734e-05 ; 0.398850 -1.620734e-05 0.000000e+00 4.822208e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 377 395 CA_Lyso_48 C_Lyso_50 1 9.211029e-03 1.250554e-04 ; 0.488426 1.696109e-01 4.663823e-01 1.783644e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 396 + CA_Lyso_48 O_Lyso_50 1 0.000000e+00 2.326405e-06 ; 0.339279 -2.326405e-06 0.000000e+00 2.293943e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 377 397 CA_Lyso_48 N_Lyso_51 1 5.342498e-03 2.807774e-05 ; 0.416968 2.541363e-01 9.940112e-01 7.474487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 398 CA_Lyso_48 CA_Lyso_51 1 9.782811e-03 9.813413e-05 ; 0.464401 2.438076e-01 9.937044e-01 9.115147e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 399 CA_Lyso_48 C_Lyso_51 1 9.981892e-03 1.455653e-04 ; 0.494281 1.711228e-01 3.878803e-02 6.865975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 400 - CA_Lyso_48 O_Lyso_51 1 0.000000e+00 6.714561e-06 ; 0.370611 -6.714561e-06 2.550500e-05 8.908200e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 377 401 CA_Lyso_48 N_Lyso_52 1 4.104536e-03 4.789292e-05 ; 0.476250 8.794209e-02 7.826347e-03 4.436750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 402 + CA_Lyso_48 CG_Lyso_52 1 0.000000e+00 3.261736e-05 ; 0.422786 -3.261736e-05 0.000000e+00 1.699852e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 405 + CA_Lyso_48 CD_Lyso_52 1 0.000000e+00 3.504710e-05 ; 0.425325 -3.504710e-05 0.000000e+00 2.801680e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 377 406 + CA_Lyso_48 CZ_Lyso_52 1 0.000000e+00 1.335519e-05 ; 0.392468 -1.335519e-05 0.000000e+00 1.677500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 377 408 + CA_Lyso_48 NH1_Lyso_52 1 0.000000e+00 7.687948e-06 ; 0.374815 -7.687948e-06 0.000000e+00 1.588540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 409 + CA_Lyso_48 NH2_Lyso_52 1 0.000000e+00 7.687948e-06 ; 0.374815 -7.687948e-06 0.000000e+00 1.588540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 377 410 + CA_Lyso_48 ND2_Lyso_53 1 0.000000e+00 1.404548e-05 ; 0.394120 -1.404548e-05 0.000000e+00 2.378812e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 377 418 CB_Lyso_48 NZ_Lyso_48 1 0.000000e+00 1.604158e-05 ; 0.398508 -1.604158e-05 9.996975e-01 9.988756e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 378 382 CB_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.619914e-05 ; 0.415136 -2.619914e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 386 CB_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.591118e-05 ; 0.398237 -1.591118e-05 8.614216e-01 3.432853e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 387 CB_Lyso_48 C_Lyso_49 1 0.000000e+00 1.032036e-04 ; 0.465380 -1.032036e-04 1.808379e-02 5.310923e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 388 - CB_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.228836e-05 ; 0.389755 -1.228836e-05 8.390675e-04 9.510707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 399 + CB_Lyso_48 O_Lyso_49 1 0.000000e+00 1.978648e-06 ; 0.334732 -1.978648e-06 0.000000e+00 2.577437e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 378 389 + CB_Lyso_48 N_Lyso_50 1 0.000000e+00 2.927734e-06 ; 0.345842 -2.927734e-06 0.000000e+00 8.689541e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 390 + CB_Lyso_48 CA_Lyso_50 1 0.000000e+00 2.466679e-05 ; 0.413056 -2.466679e-05 0.000000e+00 1.047885e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 391 + CB_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.611240e-05 ; 0.415021 -2.611240e-05 0.000000e+00 8.300624e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 378 392 + CB_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.686920e-05 ; 0.400182 -1.686920e-05 0.000000e+00 8.132703e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 393 + CB_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.322724e-05 ; 0.392153 -1.322724e-05 0.000000e+00 3.666619e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 394 + CB_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.643709e-06 ; 0.381962 -9.643709e-06 0.000000e+00 4.151655e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 378 395 + CB_Lyso_48 C_Lyso_50 1 0.000000e+00 3.323255e-06 ; 0.349513 -3.323255e-06 0.000000e+00 1.629892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 396 + CB_Lyso_48 O_Lyso_50 1 0.000000e+00 2.380037e-06 ; 0.339924 -2.380037e-06 0.000000e+00 2.381641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 378 397 + CB_Lyso_48 N_Lyso_51 1 0.000000e+00 1.710249e-06 ; 0.330690 -1.710249e-06 0.000000e+00 5.630767e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 398 + CB_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.101237e-05 ; 0.386210 -1.101237e-05 8.390675e-04 9.510707e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 399 + CB_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.576841e-05 ; 0.397938 -1.576841e-05 0.000000e+00 1.656812e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 405 + CB_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.664410e-05 ; 0.399735 -1.664410e-05 0.000000e+00 2.401232e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 378 406 + CB_Lyso_48 CZ_Lyso_52 1 0.000000e+00 6.364883e-06 ; 0.368963 -6.364883e-06 0.000000e+00 1.487650e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 378 408 + CB_Lyso_48 NH1_Lyso_52 1 0.000000e+00 3.690883e-06 ; 0.352583 -3.690883e-06 0.000000e+00 1.479347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 409 + CB_Lyso_48 NH2_Lyso_52 1 0.000000e+00 3.690883e-06 ; 0.352583 -3.690883e-06 0.000000e+00 1.479347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 378 410 + CB_Lyso_48 ND2_Lyso_53 1 0.000000e+00 6.748265e-06 ; 0.370766 -6.748265e-06 0.000000e+00 2.217642e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 378 418 CG_Lyso_48 O_Lyso_48 1 0.000000e+00 3.114592e-06 ; 0.347630 -3.114592e-06 9.978640e-01 9.711237e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 384 CG_Lyso_48 N_Lyso_49 1 0.000000e+00 7.539189e-06 ; 0.374206 -7.539189e-06 9.995081e-01 9.891162e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 385 CG_Lyso_48 CA_Lyso_49 1 0.000000e+00 4.025276e-05 ; 0.430262 -4.025276e-05 8.810119e-01 8.041098e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 386 CG_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.134169e-05 ; 0.431220 -4.134169e-05 9.880021e-02 1.174879e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 387 - CG_Lyso_48 C_Lyso_49 1 0.000000e+00 7.400418e-06 ; 0.373627 -7.400418e-06 4.562700e-04 2.540040e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 388 - CG_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.922044e-05 ; 0.404558 -1.922044e-05 2.853750e-05 7.437420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 399 + CG_Lyso_48 C_Lyso_49 1 0.000000e+00 6.287142e-06 ; 0.368585 -6.287142e-06 4.562700e-04 2.540040e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 388 + CG_Lyso_48 O_Lyso_49 1 0.000000e+00 3.514281e-06 ; 0.351145 -3.514281e-06 0.000000e+00 1.879554e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 389 + CG_Lyso_48 N_Lyso_50 1 0.000000e+00 2.687638e-06 ; 0.343385 -2.687638e-06 0.000000e+00 4.215745e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 390 + CG_Lyso_48 CA_Lyso_50 1 0.000000e+00 2.425872e-05 ; 0.412483 -2.425872e-05 0.000000e+00 8.880062e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 391 + CG_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.537833e-05 ; 0.414036 -2.537833e-05 0.000000e+00 6.172751e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 379 392 + CG_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.615716e-05 ; 0.398747 -1.615716e-05 0.000000e+00 6.228869e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 393 + CG_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.221404e-05 ; 0.389558 -1.221404e-05 0.000000e+00 3.216899e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 394 + CG_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.925522e-06 ; 0.382880 -9.925522e-06 0.000000e+00 3.853307e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 379 395 + CG_Lyso_48 C_Lyso_50 1 0.000000e+00 3.029961e-06 ; 0.346832 -3.029961e-06 0.000000e+00 1.075507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 396 + CG_Lyso_48 O_Lyso_50 1 0.000000e+00 3.023440e-06 ; 0.346770 -3.023440e-06 0.000000e+00 1.668571e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 379 397 + CG_Lyso_48 N_Lyso_51 1 0.000000e+00 4.131248e-06 ; 0.355910 -4.131248e-06 0.000000e+00 3.239240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 398 + CG_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.965839e-06 ; 0.383009 -9.965839e-06 2.853750e-05 7.437420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 399 + CG_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.558836e-05 ; 0.397558 -1.558836e-05 0.000000e+00 1.535100e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 405 + CG_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.647703e-05 ; 0.399399 -1.647703e-05 0.000000e+00 2.237105e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 379 406 + CG_Lyso_48 CZ_Lyso_52 1 0.000000e+00 6.447109e-06 ; 0.369358 -6.447109e-06 0.000000e+00 1.619522e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 379 408 + CG_Lyso_48 NH1_Lyso_52 1 0.000000e+00 3.800593e-06 ; 0.353444 -3.800593e-06 0.000000e+00 1.798327e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 409 + CG_Lyso_48 NH2_Lyso_52 1 0.000000e+00 3.800593e-06 ; 0.353444 -3.800593e-06 0.000000e+00 1.798327e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 379 410 + CG_Lyso_48 ND2_Lyso_53 1 0.000000e+00 6.895454e-06 ; 0.371433 -6.895454e-06 0.000000e+00 2.581965e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 379 418 CD_Lyso_48 C_Lyso_48 1 0.000000e+00 3.003247e-06 ; 0.346577 -3.003247e-06 9.981735e-01 9.941515e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 383 CD_Lyso_48 O_Lyso_48 1 0.000000e+00 1.301394e-06 ; 0.323247 -1.301394e-06 3.984424e-01 2.930182e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 384 CD_Lyso_48 N_Lyso_49 1 0.000000e+00 6.344926e-06 ; 0.368866 -6.344926e-06 3.491479e-01 3.222881e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 385 CD_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.471606e-05 ; 0.413125 -2.471606e-05 3.179056e-01 2.738377e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 386 CD_Lyso_48 CB_Lyso_49 1 0.000000e+00 1.953689e-05 ; 0.405108 -1.953689e-05 8.340007e-03 1.911155e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 387 - CD_Lyso_48 C_Lyso_49 1 0.000000e+00 4.875673e-06 ; 0.360858 -4.875673e-06 4.414100e-04 3.740837e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 388 + CD_Lyso_48 C_Lyso_49 1 0.000000e+00 3.730342e-06 ; 0.352895 -3.730342e-06 4.414100e-04 3.740837e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 388 + CD_Lyso_48 O_Lyso_49 1 0.000000e+00 1.744461e-06 ; 0.331237 -1.744461e-06 0.000000e+00 6.321800e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 389 + CD_Lyso_48 N_Lyso_50 1 0.000000e+00 1.103676e-06 ; 0.318838 -1.103676e-06 0.000000e+00 5.869470e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 390 + CD_Lyso_48 CA_Lyso_50 1 0.000000e+00 1.748667e-05 ; 0.401383 -1.748667e-05 0.000000e+00 2.775589e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 391 + CD_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.200992e-05 ; 0.409152 -2.200992e-05 0.000000e+00 3.768109e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 392 + CD_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.427438e-05 ; 0.394651 -1.427438e-05 0.000000e+00 4.343818e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 393 + CD_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.033193e-05 ; 0.384163 -1.033193e-05 0.000000e+00 2.297719e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 394 + CD_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.093710e-05 ; 0.385989 -1.093710e-05 0.000000e+00 3.518448e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 395 + CD_Lyso_48 C_Lyso_50 1 0.000000e+00 7.628008e-06 ; 0.374571 -7.628008e-06 0.000000e+00 5.484412e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 396 + CD_Lyso_48 O_Lyso_50 1 0.000000e+00 1.750044e-06 ; 0.331325 -1.750044e-06 0.000000e+00 1.280466e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 397 + CD_Lyso_48 N_Lyso_51 1 0.000000e+00 3.902254e-06 ; 0.354223 -3.902254e-06 0.000000e+00 2.154992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 398 CD_Lyso_48 CA_Lyso_51 1 0.000000e+00 9.791394e-06 ; 0.382446 -9.791394e-06 2.854315e-03 7.951150e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 399 + CD_Lyso_48 CB_Lyso_52 1 0.000000e+00 1.596635e-05 ; 0.398352 -1.596635e-05 0.000000e+00 1.801777e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 404 + CD_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.673796e-05 ; 0.399922 -1.673796e-05 0.000000e+00 2.498665e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 405 + CD_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.753195e-05 ; 0.401469 -1.753195e-05 0.000000e+00 3.498120e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 406 + CD_Lyso_48 CZ_Lyso_52 1 0.000000e+00 7.001646e-06 ; 0.371906 -7.001646e-06 0.000000e+00 2.871762e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 408 + CD_Lyso_48 NH1_Lyso_52 1 0.000000e+00 4.013434e-06 ; 0.355053 -4.013434e-06 0.000000e+00 2.626522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 409 + CD_Lyso_48 NH2_Lyso_52 1 0.000000e+00 4.013434e-06 ; 0.355053 -4.013434e-06 0.000000e+00 2.626522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 380 410 + CD_Lyso_48 CB_Lyso_53 1 0.000000e+00 1.566574e-05 ; 0.397722 -1.566574e-05 0.000000e+00 1.586267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 380 415 + CD_Lyso_48 CG_Lyso_53 1 0.000000e+00 6.794532e-06 ; 0.370977 -6.794532e-06 0.000000e+00 2.318668e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 380 416 + CD_Lyso_48 OD1_Lyso_53 1 0.000000e+00 2.135932e-06 ; 0.336873 -2.135932e-06 0.000000e+00 2.129000e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 380 417 + CD_Lyso_48 ND2_Lyso_53 1 0.000000e+00 7.225631e-06 ; 0.372883 -7.225631e-06 0.000000e+00 3.631902e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 380 418 + CD_Lyso_48 CB_Lyso_54 1 0.000000e+00 3.241621e-05 ; 0.422568 -3.241621e-05 0.000000e+00 1.630968e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 380 423 + CD_Lyso_48 CG2_Lyso_54 1 0.000000e+00 1.167682e-05 ; 0.388100 -1.167682e-05 0.000000e+00 1.575275e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 380 425 CE_Lyso_48 C_Lyso_48 1 0.000000e+00 3.413332e-06 ; 0.350293 -3.413332e-06 4.208086e-01 3.497384e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 383 CE_Lyso_48 O_Lyso_48 1 0.000000e+00 2.965071e-06 ; 0.346207 -2.965071e-06 9.827297e-02 6.044995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 384 CE_Lyso_48 N_Lyso_49 1 0.000000e+00 2.731508e-06 ; 0.343848 -2.731508e-06 2.659294e-02 5.644260e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 385 CE_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.419133e-05 ; 0.412387 -2.419133e-05 5.685982e-02 8.050742e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 386 CE_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.103076e-06 ; 0.355707 -4.103076e-06 2.802315e-03 9.725747e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 387 - CE_Lyso_48 C_Lyso_49 1 0.000000e+00 6.968962e-06 ; 0.371761 -6.968962e-06 2.908250e-05 2.073890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 388 - CE_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.746768e-05 ; 0.401347 -1.746768e-05 3.459850e-04 8.302482e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 399 + CE_Lyso_48 C_Lyso_49 1 0.000000e+00 3.190486e-06 ; 0.348328 -3.190486e-06 2.908250e-05 2.073890e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 388 + CE_Lyso_48 O_Lyso_49 1 0.000000e+00 2.060134e-06 ; 0.335860 -2.060134e-06 0.000000e+00 4.606541e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 389 + CE_Lyso_48 N_Lyso_50 1 0.000000e+00 4.045935e-06 ; 0.355292 -4.045935e-06 0.000000e+00 2.782927e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 390 + CE_Lyso_48 CA_Lyso_50 1 0.000000e+00 1.816959e-05 ; 0.402666 -1.816959e-05 0.000000e+00 2.711884e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 391 + CE_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.539428e-05 ; 0.414058 -2.539428e-05 0.000000e+00 3.258404e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 392 + CE_Lyso_48 CG1_Lyso_50 1 0.000000e+00 1.604687e-05 ; 0.398519 -1.604687e-05 0.000000e+00 3.372470e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 393 + CE_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.506810e-05 ; 0.396435 -1.506810e-05 0.000000e+00 2.182990e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 394 + CE_Lyso_48 CD_Lyso_50 1 0.000000e+00 1.454965e-05 ; 0.395280 -1.454965e-05 0.000000e+00 3.394950e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 395 + CE_Lyso_48 C_Lyso_50 1 0.000000e+00 7.574296e-06 ; 0.374351 -7.574296e-06 0.000000e+00 5.188417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 396 + CE_Lyso_48 O_Lyso_50 1 0.000000e+00 3.964623e-06 ; 0.354691 -3.964623e-06 0.000000e+00 1.005452e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 397 + CE_Lyso_48 N_Lyso_51 1 0.000000e+00 3.853967e-06 ; 0.353855 -3.853967e-06 0.000000e+00 1.977530e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 398 + CE_Lyso_48 CA_Lyso_51 1 0.000000e+00 1.410117e-05 ; 0.394250 -1.410117e-05 3.459850e-04 8.302482e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 399 + CE_Lyso_48 C_Lyso_51 1 0.000000e+00 6.503461e-06 ; 0.369626 -6.503461e-06 0.000000e+00 1.716587e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 400 + CE_Lyso_48 CA_Lyso_52 1 0.000000e+00 3.395321e-05 ; 0.424203 -3.395321e-05 0.000000e+00 2.237277e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 403 + CE_Lyso_48 CB_Lyso_52 1 0.000000e+00 1.641653e-05 ; 0.399276 -1.641653e-05 0.000000e+00 2.180480e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 404 + CE_Lyso_48 CG_Lyso_52 1 0.000000e+00 1.728866e-05 ; 0.401002 -1.728866e-05 0.000000e+00 3.155427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 405 + CE_Lyso_48 CD_Lyso_52 1 0.000000e+00 1.806924e-05 ; 0.402481 -1.806924e-05 0.000000e+00 4.392545e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 406 + CE_Lyso_48 NE_Lyso_52 1 0.000000e+00 3.726276e-06 ; 0.352863 -3.726276e-06 0.000000e+00 1.575530e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 407 + CE_Lyso_48 CZ_Lyso_52 1 0.000000e+00 7.208154e-06 ; 0.372808 -7.208154e-06 0.000000e+00 3.554565e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 408 + CE_Lyso_48 NH1_Lyso_52 1 0.000000e+00 4.133670e-06 ; 0.355927 -4.133670e-06 0.000000e+00 3.253235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 409 + CE_Lyso_48 NH2_Lyso_52 1 0.000000e+00 4.133670e-06 ; 0.355927 -4.133670e-06 0.000000e+00 3.253235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 381 410 + CE_Lyso_48 CA_Lyso_53 1 0.000000e+00 3.307943e-05 ; 0.423282 -3.307943e-05 0.000000e+00 1.869305e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 414 + CE_Lyso_48 CB_Lyso_53 1 0.000000e+00 1.645440e-05 ; 0.399353 -1.645440e-05 0.000000e+00 2.215760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 381 415 + CE_Lyso_48 CG_Lyso_53 1 0.000000e+00 6.958209e-06 ; 0.371713 -6.958209e-06 0.000000e+00 2.745760e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 381 416 + CE_Lyso_48 OD1_Lyso_53 1 0.000000e+00 2.214321e-06 ; 0.337886 -2.214321e-06 0.000000e+00 2.745852e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 381 417 + CE_Lyso_48 ND2_Lyso_53 1 0.000000e+00 7.371927e-06 ; 0.373507 -7.371927e-06 0.000000e+00 4.224662e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 381 418 + CE_Lyso_48 CB_Lyso_54 1 0.000000e+00 3.485641e-05 ; 0.425132 -3.485641e-05 0.000000e+00 2.693932e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 381 423 + CE_Lyso_48 CG2_Lyso_54 1 0.000000e+00 1.255018e-05 ; 0.390440 -1.255018e-05 0.000000e+00 2.586855e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 381 425 NZ_Lyso_48 C_Lyso_48 1 0.000000e+00 6.392482e-06 ; 0.369096 -6.392482e-06 1.703496e-02 3.753640e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 383 NZ_Lyso_48 O_Lyso_48 1 0.000000e+00 3.295850e-06 ; 0.349272 -3.295850e-06 1.259816e-02 1.869085e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 384 NZ_Lyso_48 N_Lyso_49 1 0.000000e+00 8.460066e-07 ; 0.311851 -8.460066e-07 2.190112e-03 1.422275e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 385 NZ_Lyso_48 CA_Lyso_49 1 0.000000e+00 2.876326e-05 ; 0.418379 -2.876326e-05 8.556272e-03 2.993466e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 386 - NZ_Lyso_48 CB_Lyso_49 1 0.000000e+00 4.013644e-06 ; 0.355054 -4.013644e-06 1.239505e-03 6.764710e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 387 + NZ_Lyso_48 CB_Lyso_49 1 0.000000e+00 3.904945e-06 ; 0.354243 -3.904945e-06 1.239505e-03 6.764710e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 387 + NZ_Lyso_48 C_Lyso_49 1 0.000000e+00 1.498963e-06 ; 0.327076 -1.498963e-06 0.000000e+00 1.595395e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 388 + NZ_Lyso_48 O_Lyso_49 1 0.000000e+00 4.561705e-06 ; 0.358862 -4.561705e-06 0.000000e+00 2.799861e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 389 + NZ_Lyso_48 N_Lyso_50 1 0.000000e+00 1.624790e-06 ; 0.329281 -1.624790e-06 0.000000e+00 2.397765e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 390 + NZ_Lyso_48 CA_Lyso_50 1 0.000000e+00 8.967994e-06 ; 0.379657 -8.967994e-06 0.000000e+00 1.892735e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 391 + NZ_Lyso_48 CB_Lyso_50 1 0.000000e+00 1.438210e-05 ; 0.394898 -1.438210e-05 0.000000e+00 1.827591e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 392 + NZ_Lyso_48 CG1_Lyso_50 1 0.000000e+00 7.544861e-06 ; 0.374229 -7.544861e-06 0.000000e+00 1.949666e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 393 + NZ_Lyso_48 CG2_Lyso_50 1 0.000000e+00 1.295819e-05 ; 0.391482 -1.295819e-05 0.000000e+00 1.278975e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 394 + NZ_Lyso_48 CD_Lyso_50 1 0.000000e+00 9.306723e-06 ; 0.380832 -9.306723e-06 0.000000e+00 2.211554e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 395 + NZ_Lyso_48 C_Lyso_50 1 0.000000e+00 2.900957e-06 ; 0.345577 -2.900957e-06 0.000000e+00 3.095612e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 396 + NZ_Lyso_48 O_Lyso_50 1 0.000000e+00 3.067302e-06 ; 0.347187 -3.067302e-06 0.000000e+00 5.813547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 397 + NZ_Lyso_48 N_Lyso_51 1 0.000000e+00 1.577439e-06 ; 0.328470 -1.577439e-06 0.000000e+00 1.952337e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 398 + NZ_Lyso_48 CA_Lyso_51 1 0.000000e+00 6.027952e-06 ; 0.367294 -6.027952e-06 0.000000e+00 6.096680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 399 + NZ_Lyso_48 CA_Lyso_52 1 0.000000e+00 1.348409e-05 ; 0.392782 -1.348409e-05 0.000000e+00 1.795107e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 403 + NZ_Lyso_48 CB_Lyso_52 1 0.000000e+00 6.529386e-06 ; 0.369748 -6.529386e-06 0.000000e+00 1.768717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 404 + NZ_Lyso_48 CG_Lyso_52 1 0.000000e+00 7.034160e-06 ; 0.372050 -7.034160e-06 0.000000e+00 2.979900e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 405 + NZ_Lyso_48 CD_Lyso_52 1 0.000000e+00 7.180855e-06 ; 0.372690 -7.180855e-06 0.000000e+00 3.467677e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 406 + NZ_Lyso_48 NE_Lyso_52 1 0.000000e+00 1.523776e-06 ; 0.327524 -1.523776e-06 0.000000e+00 1.546700e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 407 + NZ_Lyso_48 CZ_Lyso_52 1 0.000000e+00 2.918371e-06 ; 0.345750 -2.918371e-06 0.000000e+00 3.234415e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 408 + NZ_Lyso_48 NH1_Lyso_52 1 0.000000e+00 1.671048e-06 ; 0.330052 -1.671048e-06 0.000000e+00 2.930877e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 409 + NZ_Lyso_48 NH2_Lyso_52 1 0.000000e+00 1.671048e-06 ; 0.330052 -1.671048e-06 0.000000e+00 2.930877e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 382 410 + NZ_Lyso_48 CA_Lyso_53 1 0.000000e+00 1.333995e-05 ; 0.392431 -1.333995e-05 0.000000e+00 1.669925e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 414 + NZ_Lyso_48 CB_Lyso_53 1 0.000000e+00 6.512287e-06 ; 0.369667 -6.512287e-06 0.000000e+00 1.737738e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 382 415 + NZ_Lyso_48 CG_Lyso_53 1 0.000000e+00 2.777694e-06 ; 0.344329 -2.777694e-06 0.000000e+00 2.269360e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 382 416 + NZ_Lyso_48 OD1_Lyso_53 1 0.000000e+00 8.802286e-07 ; 0.312884 -8.802286e-07 0.000000e+00 2.203565e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 382 417 + NZ_Lyso_48 ND2_Lyso_53 1 0.000000e+00 2.951650e-06 ; 0.346076 -2.951650e-06 0.000000e+00 3.529425e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 382 418 + NZ_Lyso_48 CB_Lyso_54 1 0.000000e+00 1.364025e-05 ; 0.393159 -1.364025e-05 0.000000e+00 1.941337e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 382 423 + NZ_Lyso_48 CG2_Lyso_54 1 0.000000e+00 4.960924e-06 ; 0.361380 -4.960924e-06 0.000000e+00 2.000715e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 382 425 C_Lyso_48 O_Lyso_49 1 0.000000e+00 6.907638e-06 ; 0.371487 -6.907638e-06 9.995157e-01 8.791206e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 383 389 C_Lyso_48 N_Lyso_50 1 0.000000e+00 1.002170e-06 ; 0.316285 -1.002170e-06 9.999970e-01 9.143933e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 383 390 C_Lyso_48 CA_Lyso_50 1 0.000000e+00 5.210382e-06 ; 0.362860 -5.210382e-06 1.000000e+00 7.163190e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 383 391 C_Lyso_48 CB_Lyso_50 1 0.000000e+00 2.711182e-05 ; 0.416323 -2.711182e-05 5.395835e-01 2.372985e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 383 392 + C_Lyso_48 CG1_Lyso_50 1 0.000000e+00 5.809461e-06 ; 0.366166 -5.809461e-06 0.000000e+00 1.750895e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 383 393 + C_Lyso_48 CG2_Lyso_50 1 0.000000e+00 3.628368e-06 ; 0.352081 -3.628368e-06 0.000000e+00 7.795972e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 383 394 + C_Lyso_48 CD_Lyso_50 1 0.000000e+00 2.959459e-06 ; 0.346153 -2.959459e-06 0.000000e+00 3.595950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 383 395 C_Lyso_48 C_Lyso_50 1 3.410426e-03 1.702616e-05 ; 0.413414 1.707814e-01 7.782987e-01 2.910256e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 383 396 + C_Lyso_48 O_Lyso_50 1 0.000000e+00 4.682793e-07 ; 0.296853 -4.682793e-07 0.000000e+00 2.133937e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 383 397 C_Lyso_48 N_Lyso_51 1 1.944305e-03 3.813675e-06 ; 0.353804 2.478136e-01 9.780758e-01 8.306177e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 383 398 C_Lyso_48 CA_Lyso_51 1 6.102243e-03 3.539800e-05 ; 0.423885 2.629906e-01 8.940823e-01 5.669860e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 383 399 O_Lyso_48 O_Lyso_48 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 384 @@ -29394,14 +32377,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_48 N_Lyso_50 1 0.000000e+00 1.424446e-06 ; 0.325690 -1.424446e-06 9.916841e-01 5.714043e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 384 390 O_Lyso_48 CA_Lyso_50 1 0.000000e+00 4.609983e-06 ; 0.359177 -4.609983e-06 9.586270e-01 4.300897e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 384 391 O_Lyso_48 CB_Lyso_50 1 0.000000e+00 8.143344e-05 ; 0.456282 -8.143344e-05 8.161665e-03 2.245761e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 384 392 + O_Lyso_48 CG1_Lyso_50 1 0.000000e+00 4.503685e-06 ; 0.358479 -4.503685e-06 0.000000e+00 1.898495e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 393 + O_Lyso_48 CG2_Lyso_50 1 0.000000e+00 2.580556e-06 ; 0.342223 -2.580556e-06 0.000000e+00 9.871107e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 384 394 + O_Lyso_48 CD_Lyso_50 1 0.000000e+00 2.440308e-06 ; 0.340633 -2.440308e-06 0.000000e+00 6.916644e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 384 395 O_Lyso_48 C_Lyso_50 1 1.491853e-03 3.146343e-06 ; 0.358107 1.768423e-01 6.070994e-01 2.020198e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 384 396 O_Lyso_48 O_Lyso_50 1 1.694187e-03 9.369368e-06 ; 0.420525 7.658652e-02 2.369018e-01 5.426714e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 397 O_Lyso_48 N_Lyso_51 1 6.093077e-04 3.867951e-07 ; 0.293162 2.399564e-01 8.806019e-01 8.699027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 384 398 O_Lyso_48 CA_Lyso_51 1 1.768012e-03 3.182969e-06 ; 0.348785 2.455149e-01 8.287052e-01 7.355952e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 399 - O_Lyso_48 C_Lyso_51 1 0.000000e+00 9.733444e-07 ; 0.315517 -9.733444e-07 4.524750e-04 9.687800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 384 400 - O_Lyso_48 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 401 + O_Lyso_48 O_Lyso_51 1 0.000000e+00 5.152639e-06 ; 0.362523 -5.152639e-06 0.000000e+00 6.744025e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 401 + O_Lyso_48 CD_Lyso_52 1 0.000000e+00 2.030351e-06 ; 0.335452 -2.030351e-06 0.000000e+00 1.511277e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 384 406 O_Lyso_48 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 412 - O_Lyso_48 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 417 + O_Lyso_48 OD1_Lyso_53 1 0.000000e+00 3.244971e-06 ; 0.348820 -3.244971e-06 0.000000e+00 2.458365e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 384 417 O_Lyso_48 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 420 O_Lyso_48 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 427 O_Lyso_48 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 384 432 @@ -29551,11 +32537,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_49 CA_Lyso_50 1 0.000000e+00 4.670859e-06 ; 0.359570 -4.670859e-06 9.999764e-01 9.999034e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 385 391 N_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.435358e-05 ; 0.394833 -1.435358e-05 9.340368e-01 2.815988e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 385 392 N_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.551405e-05 ; 0.425794 -3.551405e-05 2.963319e-02 1.608348e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 393 - N_Lyso_49 CG2_Lyso_50 1 0.000000e+00 3.560763e-06 ; 0.351530 -3.560763e-06 2.523750e-05 5.645093e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 394 - N_Lyso_49 CD_Lyso_50 1 0.000000e+00 3.246231e-06 ; 0.348831 -3.246231e-06 2.326000e-05 1.396952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 395 + N_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.865040e-06 ; 0.333087 -1.865040e-06 2.523750e-05 5.645093e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 394 + N_Lyso_49 CD_Lyso_50 1 0.000000e+00 1.516299e-06 ; 0.327390 -1.516299e-06 2.326000e-05 1.396952e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 385 395 N_Lyso_49 C_Lyso_50 1 1.662732e-03 8.424980e-06 ; 0.414436 8.203811e-02 1.676715e-01 3.458351e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 385 396 + N_Lyso_49 O_Lyso_50 1 0.000000e+00 1.926955e-07 ; 0.275680 -1.926955e-07 0.000000e+00 1.207444e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 385 397 N_Lyso_49 N_Lyso_51 1 2.681605e-03 8.985944e-06 ; 0.386837 2.000626e-01 3.969364e-01 8.448967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 385 398 N_Lyso_49 CA_Lyso_51 1 3.270724e-03 2.580469e-05 ; 0.446179 1.036404e-01 1.058643e-02 1.009287e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 399 + N_Lyso_49 CG_Lyso_52 1 0.000000e+00 3.718732e-06 ; 0.352804 -3.718732e-06 0.000000e+00 1.554517e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 405 + N_Lyso_49 CD_Lyso_52 1 0.000000e+00 3.830551e-06 ; 0.353676 -3.830551e-06 0.000000e+00 1.896810e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 385 406 CA_Lyso_49 CB_Lyso_50 1 0.000000e+00 7.244783e-05 ; 0.451858 -7.244783e-05 1.000000e+00 9.999965e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 392 CA_Lyso_49 CG1_Lyso_50 1 0.000000e+00 3.291123e-05 ; 0.423102 -3.291123e-05 9.956648e-01 8.877769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 393 CA_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.226795e-04 ; 0.472133 -1.226795e-04 3.678214e-02 4.873462e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 394 @@ -29564,27 +32553,75 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_49 O_Lyso_50 1 0.000000e+00 7.275190e-05 ; 0.452016 -7.275190e-05 2.051342e-02 6.737463e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 397 CA_Lyso_49 N_Lyso_51 1 0.000000e+00 9.297441e-06 ; 0.380800 -9.297441e-06 9.999338e-01 5.896469e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 398 CA_Lyso_49 CA_Lyso_51 1 0.000000e+00 4.745478e-05 ; 0.436204 -4.745478e-05 8.246301e-01 3.076697e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 399 + CA_Lyso_49 C_Lyso_51 1 0.000000e+00 6.764467e-06 ; 0.370840 -6.764467e-06 0.000000e+00 2.807621e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 400 + CA_Lyso_49 O_Lyso_51 1 0.000000e+00 2.949468e-06 ; 0.346055 -2.949468e-06 0.000000e+00 5.820870e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 401 + CA_Lyso_49 N_Lyso_52 1 0.000000e+00 3.203778e-06 ; 0.348448 -3.203778e-06 0.000000e+00 1.285571e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 402 + CA_Lyso_49 CA_Lyso_52 1 0.000000e+00 3.988629e-05 ; 0.429934 -3.988629e-05 0.000000e+00 3.512665e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 403 + CA_Lyso_49 CB_Lyso_52 1 0.000000e+00 2.282305e-05 ; 0.410391 -2.282305e-05 0.000000e+00 3.493585e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 404 + CA_Lyso_49 CG_Lyso_52 1 0.000000e+00 2.326923e-05 ; 0.411054 -2.326923e-05 0.000000e+00 2.984519e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 405 + CA_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.263551e-05 ; 0.410109 -2.263551e-05 0.000000e+00 2.301893e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 406 + CA_Lyso_49 NE_Lyso_52 1 0.000000e+00 4.276389e-06 ; 0.356936 -4.276389e-06 0.000000e+00 5.618925e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 407 + CA_Lyso_49 CZ_Lyso_52 1 0.000000e+00 5.926444e-06 ; 0.366775 -5.926444e-06 0.000000e+00 6.197492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 408 + CA_Lyso_49 NH1_Lyso_52 1 0.000000e+00 8.906913e-06 ; 0.379441 -8.906913e-06 0.000000e+00 4.552295e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 409 + CA_Lyso_49 NH2_Lyso_52 1 0.000000e+00 8.906913e-06 ; 0.379441 -8.906913e-06 0.000000e+00 4.552295e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 386 410 + CA_Lyso_49 C_Lyso_52 1 0.000000e+00 1.479472e-05 ; 0.395830 -1.479472e-05 0.000000e+00 3.451800e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 411 + CA_Lyso_49 O_Lyso_52 1 0.000000e+00 1.865581e-06 ; 0.333095 -1.865581e-06 0.000000e+00 6.672475e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 412 + CA_Lyso_49 CA_Lyso_53 1 0.000000e+00 1.978608e-05 ; 0.405537 -1.978608e-05 0.000000e+00 5.859422e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 414 + CA_Lyso_49 CB_Lyso_53 1 0.000000e+00 1.575716e-05 ; 0.397915 -1.575716e-05 0.000000e+00 7.985685e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 415 + CA_Lyso_49 CG_Lyso_53 1 0.000000e+00 4.924052e-06 ; 0.361155 -4.924052e-06 0.000000e+00 7.846187e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 416 + CA_Lyso_49 OD1_Lyso_53 1 0.000000e+00 3.718775e-06 ; 0.352804 -3.718775e-06 0.000000e+00 8.292618e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 386 417 + CA_Lyso_49 ND2_Lyso_53 1 0.000000e+00 1.131300e-05 ; 0.387078 -1.131300e-05 0.000000e+00 1.480825e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 418 + CA_Lyso_49 CA_Lyso_54 1 0.000000e+00 6.909812e-05 ; 0.450079 -6.909812e-05 0.000000e+00 2.051947e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 422 + CA_Lyso_49 CB_Lyso_54 1 0.000000e+00 7.740543e-05 ; 0.454357 -7.740543e-05 0.000000e+00 4.701415e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 423 + CA_Lyso_49 OG1_Lyso_54 1 0.000000e+00 5.810990e-06 ; 0.366174 -5.810990e-06 0.000000e+00 1.570030e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 386 424 + CA_Lyso_49 CG2_Lyso_54 1 0.000000e+00 2.764852e-05 ; 0.417003 -2.764852e-05 0.000000e+00 4.233700e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 425 + CA_Lyso_49 ND2_Lyso_55 1 0.000000e+00 1.342436e-05 ; 0.392637 -1.342436e-05 0.000000e+00 1.742132e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 433 CA_Lyso_49 CE_Lyso_65 1 8.676007e-03 1.488267e-04 ; 0.507840 1.264442e-01 1.641801e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 507 CA_Lyso_49 NZ_Lyso_65 1 3.581651e-03 2.910505e-05 ; 0.448381 1.101890e-01 1.200815e-02 2.500000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 508 - CA_Lyso_49 CB_Lyso_66 1 0.000000e+00 4.016110e-05 ; 0.430180 -4.016110e-05 2.588775e-04 1.705000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 386 513 CA_Lyso_49 CG_Lyso_66 1 2.949812e-02 7.361766e-04 ; 0.540586 2.954927e-01 4.246722e-01 2.510000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 386 514 CA_Lyso_49 CD1_Lyso_66 1 1.146519e-02 1.038649e-04 ; 0.456578 3.163982e-01 6.349800e-01 6.247000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 515 CA_Lyso_49 CD2_Lyso_66 1 1.146519e-02 1.038649e-04 ; 0.456578 3.163982e-01 6.349800e-01 6.247000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 386 516 - CA_Lyso_49 CD_Lyso_69 1 0.000000e+00 1.556138e-05 ; 0.397500 -1.556138e-05 4.095550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 386 542 CA_Lyso_49 NE2_Lyso_69 1 4.176583e-03 4.524339e-05 ; 0.470387 9.638891e-02 9.207652e-03 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 386 544 CB_Lyso_49 CA_Lyso_50 1 0.000000e+00 2.074512e-05 ; 0.407139 -2.074512e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 391 CB_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.147114e-05 ; 0.387526 -1.147114e-05 9.999968e-01 8.022108e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 392 CB_Lyso_49 CG1_Lyso_50 1 1.503440e-03 7.561242e-06 ; 0.413921 7.473418e-02 9.684947e-01 2.299036e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 393 CB_Lyso_49 CG2_Lyso_50 1 0.000000e+00 1.708884e-05 ; 0.400614 -1.708884e-05 5.904435e-03 6.233030e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 394 CB_Lyso_49 CD_Lyso_50 1 3.926983e-03 2.098532e-05 ; 0.418128 1.837141e-01 8.939371e-01 2.606233e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 395 - CB_Lyso_49 C_Lyso_50 1 0.000000e+00 5.038572e-06 ; 0.361848 -5.038572e-06 1.146455e-03 6.368482e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 396 - CB_Lyso_49 CE_Lyso_65 1 0.000000e+00 1.167617e-05 ; 0.388098 -1.167617e-05 1.318447e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 507 - CB_Lyso_49 NZ_Lyso_65 1 0.000000e+00 5.066227e-06 ; 0.362013 -5.066227e-06 8.968825e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 508 - CB_Lyso_49 CA_Lyso_66 1 0.000000e+00 4.155710e-05 ; 0.431407 -4.155710e-05 1.061000e-05 2.707500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 512 + CB_Lyso_49 C_Lyso_50 1 0.000000e+00 4.873450e-06 ; 0.360844 -4.873450e-06 1.146455e-03 6.368482e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 396 + CB_Lyso_49 O_Lyso_50 1 0.000000e+00 1.446519e-06 ; 0.326107 -1.446519e-06 0.000000e+00 2.445503e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 397 + CB_Lyso_49 N_Lyso_51 1 0.000000e+00 2.927402e-06 ; 0.345839 -2.927402e-06 0.000000e+00 1.823955e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 398 + CB_Lyso_49 CA_Lyso_51 1 0.000000e+00 9.702848e-06 ; 0.382157 -9.702848e-06 0.000000e+00 1.364860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 399 + CB_Lyso_49 C_Lyso_51 1 0.000000e+00 2.796377e-06 ; 0.344521 -2.796377e-06 0.000000e+00 3.034694e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 400 + CB_Lyso_49 O_Lyso_51 1 0.000000e+00 2.093505e-06 ; 0.336310 -2.093505e-06 0.000000e+00 5.453472e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 401 + CB_Lyso_49 N_Lyso_52 1 0.000000e+00 1.505059e-06 ; 0.327187 -1.505059e-06 0.000000e+00 1.035264e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 402 + CB_Lyso_49 CA_Lyso_52 1 0.000000e+00 1.845112e-05 ; 0.403183 -1.845112e-05 0.000000e+00 3.213190e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 403 + CB_Lyso_49 CB_Lyso_52 1 0.000000e+00 1.626480e-05 ; 0.398967 -1.626480e-05 0.000000e+00 3.079501e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 404 + CB_Lyso_49 CG_Lyso_52 1 0.000000e+00 1.621341e-05 ; 0.398862 -1.621341e-05 0.000000e+00 2.871757e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 405 + CB_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.539455e-05 ; 0.414058 -2.539455e-05 0.000000e+00 2.534259e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 406 + CB_Lyso_49 NE_Lyso_52 1 0.000000e+00 3.286679e-06 ; 0.349191 -3.286679e-06 0.000000e+00 9.126882e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 407 + CB_Lyso_49 CZ_Lyso_52 1 0.000000e+00 6.418789e-06 ; 0.369222 -6.418789e-06 0.000000e+00 9.438340e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 408 + CB_Lyso_49 NH1_Lyso_52 1 0.000000e+00 6.453150e-06 ; 0.369386 -6.453150e-06 0.000000e+00 8.466932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 409 + CB_Lyso_49 NH2_Lyso_52 1 0.000000e+00 6.453150e-06 ; 0.369386 -6.453150e-06 0.000000e+00 8.466932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 410 + CB_Lyso_49 C_Lyso_52 1 0.000000e+00 2.083996e-06 ; 0.336182 -2.083996e-06 0.000000e+00 6.723757e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 411 + CB_Lyso_49 O_Lyso_52 1 0.000000e+00 2.942640e-06 ; 0.345988 -2.942640e-06 0.000000e+00 9.028702e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 412 + CB_Lyso_49 N_Lyso_53 1 0.000000e+00 2.882581e-06 ; 0.345394 -2.882581e-06 0.000000e+00 2.010465e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 387 413 + CB_Lyso_49 CA_Lyso_53 1 0.000000e+00 1.242090e-05 ; 0.390103 -1.242090e-05 0.000000e+00 1.303018e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 414 + CB_Lyso_49 CB_Lyso_53 1 0.000000e+00 1.317389e-05 ; 0.392021 -1.317389e-05 0.000000e+00 1.460639e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 387 415 + CB_Lyso_49 CG_Lyso_53 1 0.000000e+00 3.350479e-06 ; 0.349751 -3.350479e-06 0.000000e+00 1.691820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 416 + CB_Lyso_49 OD1_Lyso_53 1 0.000000e+00 4.470837e-06 ; 0.358261 -4.470837e-06 0.000000e+00 1.541657e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 417 + CB_Lyso_49 ND2_Lyso_53 1 0.000000e+00 8.990340e-06 ; 0.379736 -8.990340e-06 0.000000e+00 2.385755e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 418 + CB_Lyso_49 C_Lyso_53 1 0.000000e+00 4.828086e-06 ; 0.360563 -4.828086e-06 0.000000e+00 1.659337e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 419 + CB_Lyso_49 O_Lyso_53 1 0.000000e+00 1.640591e-06 ; 0.329547 -1.640591e-06 0.000000e+00 2.610337e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 420 + CB_Lyso_49 CA_Lyso_54 1 0.000000e+00 2.809145e-05 ; 0.417556 -2.809145e-05 0.000000e+00 4.783410e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 422 + CB_Lyso_49 CB_Lyso_54 1 0.000000e+00 1.592979e-05 ; 0.398276 -1.592979e-05 0.000000e+00 7.609980e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 423 + CB_Lyso_49 OG1_Lyso_54 1 0.000000e+00 2.361636e-06 ; 0.339704 -2.361636e-06 0.000000e+00 3.532897e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 387 424 + CB_Lyso_49 CG2_Lyso_54 1 0.000000e+00 9.592962e-06 ; 0.381794 -9.592962e-06 0.000000e+00 7.118087e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 425 + CB_Lyso_49 CG_Lyso_55 1 0.000000e+00 4.873376e-06 ; 0.360844 -4.873376e-06 0.000000e+00 1.766702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 431 + CB_Lyso_49 OD1_Lyso_55 1 0.000000e+00 1.521304e-06 ; 0.327480 -1.521304e-06 0.000000e+00 1.553587e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 387 432 + CB_Lyso_49 ND2_Lyso_55 1 0.000000e+00 5.133471e-06 ; 0.362411 -5.133471e-06 0.000000e+00 2.540797e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 433 CB_Lyso_49 CG_Lyso_66 1 1.340397e-02 1.391486e-04 ; 0.467062 3.227959e-01 7.181673e-01 7.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 387 514 CB_Lyso_49 CD1_Lyso_66 1 3.395258e-03 8.777843e-06 ; 0.370470 3.283203e-01 7.987172e-01 7.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 515 CB_Lyso_49 CD2_Lyso_66 1 3.395258e-03 8.777843e-06 ; 0.370470 3.283203e-01 7.987172e-01 7.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 387 516 - CB_Lyso_49 CD_Lyso_69 1 0.000000e+00 5.238366e-06 ; 0.363022 -5.238366e-06 7.090250e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 387 542 CB_Lyso_49 NE2_Lyso_69 1 2.168007e-03 1.269451e-05 ; 0.424547 9.256469e-02 8.554410e-03 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 387 544 C_Lyso_49 CG1_Lyso_50 1 0.000000e+00 7.345281e-06 ; 0.373394 -7.345281e-06 9.999787e-01 9.995857e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 393 C_Lyso_49 CG2_Lyso_50 1 0.000000e+00 2.715165e-05 ; 0.416373 -2.715165e-05 9.920301e-01 9.798330e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 394 @@ -29592,14 +32629,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_49 O_Lyso_50 1 0.000000e+00 7.191537e-06 ; 0.372736 -7.191537e-06 9.558870e-01 9.310936e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 397 C_Lyso_49 N_Lyso_51 1 0.000000e+00 2.753658e-06 ; 0.344080 -2.753658e-06 9.999995e-01 9.851708e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 398 C_Lyso_49 CA_Lyso_51 1 0.000000e+00 8.076106e-06 ; 0.376357 -8.076106e-06 9.722682e-01 7.058886e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 399 - C_Lyso_49 CG_Lyso_65 1 0.000000e+00 1.005775e-05 ; 0.383303 -1.005775e-05 3.077250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 505 + C_Lyso_49 C_Lyso_51 1 0.000000e+00 1.620319e-06 ; 0.329205 -1.620319e-06 0.000000e+00 5.608134e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 388 400 + C_Lyso_49 O_Lyso_51 1 0.000000e+00 6.777943e-07 ; 0.306143 -6.777943e-07 0.000000e+00 9.294283e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 401 + C_Lyso_49 N_Lyso_52 1 0.000000e+00 8.317791e-07 ; 0.311411 -8.317791e-07 0.000000e+00 2.374022e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 402 + C_Lyso_49 CA_Lyso_52 1 0.000000e+00 7.630563e-06 ; 0.374582 -7.630563e-06 0.000000e+00 3.154936e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 388 403 + C_Lyso_49 CB_Lyso_52 1 0.000000e+00 3.913477e-06 ; 0.354307 -3.913477e-06 0.000000e+00 2.670097e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 404 + C_Lyso_49 CG_Lyso_52 1 0.000000e+00 3.940462e-06 ; 0.354510 -3.940462e-06 0.000000e+00 1.933657e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 405 + C_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.904277e-06 ; 0.345610 -2.904277e-06 0.000000e+00 9.531998e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 406 + C_Lyso_49 NE_Lyso_52 1 0.000000e+00 1.526257e-06 ; 0.327569 -1.526257e-06 0.000000e+00 1.558637e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 388 407 + C_Lyso_49 O_Lyso_52 1 0.000000e+00 9.638267e-07 ; 0.315258 -9.638267e-07 0.000000e+00 4.255607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 412 + C_Lyso_49 CB_Lyso_53 1 0.000000e+00 6.629836e-06 ; 0.370219 -6.629836e-06 0.000000e+00 1.955947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 415 + C_Lyso_49 OD1_Lyso_53 1 0.000000e+00 8.392598e-07 ; 0.311643 -8.392598e-07 0.000000e+00 1.588365e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 388 417 + C_Lyso_49 ND2_Lyso_53 1 0.000000e+00 2.974548e-06 ; 0.346299 -2.974548e-06 0.000000e+00 3.726065e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 418 C_Lyso_49 CD_Lyso_65 1 2.737629e-03 2.075807e-05 ; 0.443236 9.026146e-02 8.183555e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 506 C_Lyso_49 CE_Lyso_65 1 3.113946e-03 1.518927e-05 ; 0.411817 1.595972e-01 3.107268e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 388 507 C_Lyso_49 NZ_Lyso_65 1 1.190828e-03 2.641975e-06 ; 0.361144 1.341867e-01 1.905565e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 508 C_Lyso_49 CG_Lyso_66 1 1.100558e-02 1.301338e-04 ; 0.477305 2.326891e-01 1.268252e-01 1.563000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 388 514 C_Lyso_49 CD1_Lyso_66 1 5.734079e-03 2.861008e-05 ; 0.413373 2.873084e-01 3.627919e-01 2.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 515 C_Lyso_49 CD2_Lyso_66 1 5.734079e-03 2.861008e-05 ; 0.413373 2.873084e-01 3.627919e-01 2.502250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 388 516 - C_Lyso_49 NE2_Lyso_69 1 0.000000e+00 3.585892e-06 ; 0.351736 -3.585892e-06 1.194625e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 388 544 O_Lyso_49 O_Lyso_49 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 389 O_Lyso_49 CB_Lyso_50 1 0.000000e+00 1.508922e-05 ; 0.396481 -1.508922e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 392 O_Lyso_49 CG1_Lyso_50 1 0.000000e+00 1.288451e-05 ; 0.391296 -1.288451e-05 9.236939e-01 5.134415e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 393 @@ -29609,10 +32656,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O_Lyso_50 1 0.000000e+00 5.555072e-06 ; 0.364802 -5.555072e-06 9.978106e-01 9.501816e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 397 O_Lyso_49 N_Lyso_51 1 0.000000e+00 4.737018e-06 ; 0.359991 -4.737018e-06 8.764995e-01 8.071556e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 398 O_Lyso_49 CA_Lyso_51 1 0.000000e+00 9.502163e-06 ; 0.381492 -9.502163e-06 1.843284e-01 4.338060e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 399 - O_Lyso_49 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 401 - O_Lyso_49 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 412 - O_Lyso_49 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 417 - O_Lyso_49 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 420 + O_Lyso_49 C_Lyso_51 1 0.000000e+00 5.469253e-07 ; 0.300719 -5.469253e-07 0.000000e+00 5.945933e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 400 + O_Lyso_49 O_Lyso_51 1 0.000000e+00 1.095712e-05 ; 0.386048 -1.095712e-05 0.000000e+00 2.217595e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 401 + O_Lyso_49 N_Lyso_52 1 0.000000e+00 5.243329e-07 ; 0.299664 -5.243329e-07 0.000000e+00 2.938337e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 402 + O_Lyso_49 CA_Lyso_52 1 0.000000e+00 3.830973e-06 ; 0.353679 -3.830973e-06 0.000000e+00 3.736741e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 403 + O_Lyso_49 CB_Lyso_52 1 0.000000e+00 3.922496e-06 ; 0.354375 -3.922496e-06 0.000000e+00 3.165125e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 404 + O_Lyso_49 CG_Lyso_52 1 0.000000e+00 4.622839e-06 ; 0.359260 -4.622839e-06 0.000000e+00 2.412439e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 405 + O_Lyso_49 CD_Lyso_52 1 0.000000e+00 2.740405e-06 ; 0.343941 -2.740405e-06 0.000000e+00 1.350658e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 406 + O_Lyso_49 NE_Lyso_52 1 0.000000e+00 5.531854e-07 ; 0.301004 -5.531854e-07 0.000000e+00 3.910875e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 407 + O_Lyso_49 CZ_Lyso_52 1 0.000000e+00 9.181837e-07 ; 0.313986 -9.181837e-07 0.000000e+00 2.965735e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 408 + O_Lyso_49 NH1_Lyso_52 1 0.000000e+00 5.015076e-07 ; 0.298554 -5.015076e-07 0.000000e+00 1.933422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 409 + O_Lyso_49 NH2_Lyso_52 1 0.000000e+00 5.015076e-07 ; 0.298554 -5.015076e-07 0.000000e+00 1.933422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 389 410 + O_Lyso_49 C_Lyso_52 1 0.000000e+00 9.755236e-07 ; 0.315575 -9.755236e-07 0.000000e+00 4.668228e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 411 + O_Lyso_49 O_Lyso_52 1 0.000000e+00 9.404697e-06 ; 0.381164 -9.404697e-06 0.000000e+00 2.658263e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 412 + O_Lyso_49 CA_Lyso_53 1 0.000000e+00 4.441222e-06 ; 0.358062 -4.441222e-06 0.000000e+00 2.267050e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 414 + O_Lyso_49 CB_Lyso_53 1 0.000000e+00 2.235229e-06 ; 0.338151 -2.235229e-06 0.000000e+00 2.938665e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 415 + O_Lyso_49 CG_Lyso_53 1 0.000000e+00 8.889161e-07 ; 0.313140 -8.889161e-07 0.000000e+00 2.352715e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 416 + O_Lyso_49 OD1_Lyso_53 1 0.000000e+00 9.332620e-06 ; 0.380920 -9.332620e-06 0.000000e+00 1.258658e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 417 + O_Lyso_49 ND2_Lyso_53 1 0.000000e+00 9.907549e-07 ; 0.315983 -9.907549e-07 0.000000e+00 5.285307e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 389 418 + O_Lyso_49 O_Lyso_53 1 0.000000e+00 3.091674e-06 ; 0.347416 -3.091674e-06 0.000000e+00 1.759767e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 420 O_Lyso_49 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 427 O_Lyso_49 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 432 O_Lyso_49 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 435 @@ -29635,8 +32697,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 CE_Lyso_65 1 5.986466e-04 4.688881e-07 ; 0.303610 1.910785e-01 5.694653e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 507 O_Lyso_49 NZ_Lyso_65 1 1.975573e-04 5.257477e-08 ; 0.253618 1.855875e-01 5.123649e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 389 508 O_Lyso_49 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 510 - O_Lyso_49 CA_Lyso_66 1 0.000000e+00 4.647400e-06 ; 0.359419 -4.647400e-06 6.618400e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 512 - O_Lyso_49 CB_Lyso_66 1 0.000000e+00 3.029339e-06 ; 0.346827 -3.029339e-06 5.366500e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 389 513 O_Lyso_49 CG_Lyso_66 1 4.631841e-03 2.609786e-05 ; 0.421834 2.055144e-01 7.518089e-02 5.425000e-07 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 389 514 O_Lyso_49 CD1_Lyso_66 1 1.505465e-03 2.806912e-06 ; 0.350827 2.018611e-01 7.007723e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 389 515 O_Lyso_49 CD2_Lyso_66 1 1.505465e-03 2.806912e-06 ; 0.350827 2.018611e-01 7.007723e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 389 516 @@ -29644,7 +32704,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 529 O_Lyso_49 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 534 O_Lyso_49 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 537 - O_Lyso_49 CD_Lyso_69 1 0.000000e+00 1.100188e-06 ; 0.318754 -1.100188e-06 1.658675e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 389 542 O_Lyso_49 OE1_Lyso_69 1 2.630326e-03 9.545708e-06 ; 0.392012 1.811970e-01 4.708555e-02 1.064500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 389 543 O_Lyso_49 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 389 546 O_Lyso_49 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 389 551 @@ -29769,7 +32828,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_49 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 389 1284 N_Lyso_50 CD_Lyso_50 1 0.000000e+00 2.711533e-06 ; 0.343638 -2.711533e-06 1.000000e+00 9.402291e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 395 N_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.653111e-06 ; 0.343015 -2.653111e-06 1.000000e+00 9.709963e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 399 - N_Lyso_50 CD_Lyso_65 1 0.000000e+00 3.731917e-06 ; 0.352908 -3.731917e-06 1.304585e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 506 + N_Lyso_50 C_Lyso_51 1 0.000000e+00 8.247472e-07 ; 0.311191 -8.247472e-07 0.000000e+00 3.665025e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 390 400 + N_Lyso_50 O_Lyso_51 1 0.000000e+00 2.774623e-07 ; 0.284184 -2.774623e-07 0.000000e+00 3.630001e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 390 401 + N_Lyso_50 N_Lyso_52 1 0.000000e+00 3.555060e-07 ; 0.290115 -3.555060e-07 0.000000e+00 1.304142e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 390 402 + N_Lyso_50 CA_Lyso_52 1 0.000000e+00 2.353592e-06 ; 0.339608 -2.353592e-06 0.000000e+00 7.628895e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 390 403 + N_Lyso_50 CB_Lyso_52 1 0.000000e+00 4.228327e-06 ; 0.356599 -4.228327e-06 0.000000e+00 3.850160e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 404 + N_Lyso_50 CG_Lyso_52 1 0.000000e+00 4.314367e-06 ; 0.357199 -4.314367e-06 0.000000e+00 4.487267e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 405 N_Lyso_50 CE_Lyso_65 1 2.223083e-03 1.286548e-05 ; 0.423719 9.603407e-02 9.144997e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 390 507 N_Lyso_50 CD1_Lyso_66 1 3.764925e-03 2.170559e-05 ; 0.423450 1.632605e-01 3.334208e-02 6.500000e-08 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 515 N_Lyso_50 CD2_Lyso_66 1 3.764925e-03 2.170559e-05 ; 0.423450 1.632605e-01 3.334208e-02 6.500000e-08 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 390 516 @@ -29780,30 +32844,36 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_50 CB_Lyso_52 1 5.848167e-03 1.169723e-04 ; 0.521007 7.309649e-02 5.025870e-01 1.231249e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 404 CA_Lyso_50 CG_Lyso_52 1 7.007351e-03 9.518671e-05 ; 0.488469 1.289649e-01 9.503168e-01 7.945342e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 405 CA_Lyso_50 CD_Lyso_52 1 1.162286e-02 2.484408e-04 ; 0.526807 1.359388e-01 2.690406e-01 1.966896e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 406 - CA_Lyso_50 NE_Lyso_52 1 0.000000e+00 9.001231e-06 ; 0.379774 -9.001231e-06 7.625050e-04 2.613497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 407 + CA_Lyso_50 NE_Lyso_52 1 0.000000e+00 8.264393e-06 ; 0.377081 -8.264393e-06 7.625050e-04 2.613497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 407 + CA_Lyso_50 CZ_Lyso_52 1 0.000000e+00 1.443203e-05 ; 0.395012 -1.443203e-05 0.000000e+00 2.877990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 408 + CA_Lyso_50 NH1_Lyso_52 1 0.000000e+00 8.149765e-06 ; 0.376642 -8.149765e-06 0.000000e+00 2.367145e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 409 + CA_Lyso_50 NH2_Lyso_52 1 0.000000e+00 8.149765e-06 ; 0.376642 -8.149765e-06 0.000000e+00 2.367145e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 410 CA_Lyso_50 C_Lyso_52 1 0.000000e+00 4.037789e-06 ; 0.355232 -4.037789e-06 4.370867e-03 2.252084e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 411 CA_Lyso_50 O_Lyso_52 1 0.000000e+00 9.327122e-06 ; 0.380901 -9.327122e-06 4.201978e-02 3.294490e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 391 412 + CA_Lyso_50 N_Lyso_53 1 0.000000e+00 8.128004e-06 ; 0.376558 -8.128004e-06 0.000000e+00 2.323072e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 391 413 + CA_Lyso_50 CA_Lyso_53 1 0.000000e+00 2.156227e-05 ; 0.408452 -2.156227e-05 0.000000e+00 7.419632e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 414 + CA_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.197361e-05 ; 0.388913 -1.197361e-05 0.000000e+00 7.093177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 415 + CA_Lyso_50 CG_Lyso_53 1 0.000000e+00 1.459632e-05 ; 0.395385 -1.459632e-05 0.000000e+00 3.125030e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 416 + CA_Lyso_50 OD1_Lyso_53 1 0.000000e+00 4.838571e-06 ; 0.360628 -4.838571e-06 0.000000e+00 4.239207e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 391 417 + CA_Lyso_50 ND2_Lyso_53 1 0.000000e+00 9.001133e-06 ; 0.379774 -9.001133e-06 0.000000e+00 9.527912e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 418 CA_Lyso_50 CB_Lyso_54 1 2.119197e-02 7.094246e-04 ; 0.567705 1.582618e-01 8.486597e-02 4.037790e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 423 CA_Lyso_50 CG2_Lyso_54 1 1.212048e-02 1.341998e-04 ; 0.472105 2.736706e-01 9.647590e-01 4.981517e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 425 - CA_Lyso_50 CB_Lyso_58 1 0.000000e+00 1.049464e-04 ; 0.466030 -1.049464e-04 2.827000e-05 7.515750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 449 + CA_Lyso_50 ND2_Lyso_55 1 0.000000e+00 1.340249e-05 ; 0.392584 -1.340249e-05 0.000000e+00 1.723127e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 433 CA_Lyso_50 CG2_Lyso_58 1 1.216556e-02 2.499188e-04 ; 0.523333 1.480490e-01 2.488115e-02 7.578250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 451 CA_Lyso_50 CA_Lyso_62 1 1.452850e-02 4.904016e-04 ; 0.568489 1.076043e-01 1.142552e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 480 CA_Lyso_50 CB_Lyso_62 1 2.155760e-02 4.934258e-04 ; 0.532848 2.354609e-01 1.337734e-01 3.700000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 481 CA_Lyso_50 CG_Lyso_62 1 2.525368e-02 5.084015e-04 ; 0.521571 3.136046e-01 6.017480e-01 2.299500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 482 CA_Lyso_50 CD_Lyso_62 1 1.184392e-02 1.759493e-04 ; 0.495810 1.993166e-01 6.672869e-02 5.337000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 391 483 - CA_Lyso_50 OE1_Lyso_62 1 0.000000e+00 3.697916e-06 ; 0.352639 -3.697916e-06 7.497675e-04 2.234250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 391 484 - CA_Lyso_50 OE2_Lyso_62 1 0.000000e+00 3.697916e-06 ; 0.352639 -3.697916e-06 7.497675e-04 2.234250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 391 485 CA_Lyso_50 CG_Lyso_65 1 9.802225e-03 1.832114e-04 ; 0.515155 1.311103e-01 1.796035e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 505 CA_Lyso_50 CD_Lyso_65 1 8.770504e-03 8.713417e-05 ; 0.463654 2.206991e-01 1.006945e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 506 CA_Lyso_50 CE_Lyso_65 1 4.987059e-03 2.741036e-05 ; 0.420093 2.268372e-01 1.133188e-01 3.584000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 507 CA_Lyso_50 NZ_Lyso_65 1 3.573698e-03 1.481583e-05 ; 0.400806 2.155012e-01 9.111027e-02 4.999750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 391 508 - CA_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.439600e-05 ; 0.424661 -3.439600e-05 8.472125e-04 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 391 513 CA_Lyso_50 CG_Lyso_66 1 3.053822e-02 8.224918e-04 ; 0.547496 2.834626e-01 3.369136e-01 7.466250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 391 514 CA_Lyso_50 CD1_Lyso_66 1 1.648895e-02 2.483702e-04 ; 0.496956 2.736696e-01 2.790477e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 515 CA_Lyso_50 CD2_Lyso_66 1 1.648895e-02 2.483702e-04 ; 0.496956 2.736696e-01 2.790477e-01 4.996000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 391 516 CB_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.540712e-05 ; 0.414076 -2.540712e-05 9.999764e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 399 CB_Lyso_50 C_Lyso_51 1 0.000000e+00 1.059268e-05 ; 0.384961 -1.059268e-05 9.902823e-01 6.556947e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 400 - CB_Lyso_50 O_Lyso_51 1 0.000000e+00 5.579080e-06 ; 0.364933 -5.579080e-06 3.584050e-04 3.784564e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 401 + CB_Lyso_50 O_Lyso_51 1 0.000000e+00 4.695783e-06 ; 0.359729 -4.695783e-06 3.584050e-04 3.784564e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 401 CB_Lyso_50 N_Lyso_52 1 1.695884e-03 7.264248e-06 ; 0.402994 9.897867e-02 9.933197e-01 1.478860e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 402 CB_Lyso_50 CA_Lyso_52 1 5.222884e-03 7.086378e-05 ; 0.488374 9.623578e-02 9.957156e-01 1.562772e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 403 CB_Lyso_50 CB_Lyso_52 1 6.019118e-03 7.241170e-05 ; 0.478681 1.250826e-01 9.360989e-01 8.433539e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 404 @@ -29815,10 +32885,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_50 NH2_Lyso_52 1 5.237784e-03 5.320678e-05 ; 0.465375 1.289045e-01 8.400787e-02 7.031832e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 410 CB_Lyso_50 C_Lyso_52 1 5.946015e-03 7.805524e-05 ; 0.485694 1.132374e-01 3.661507e-01 4.143219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 411 CB_Lyso_50 O_Lyso_52 1 2.892762e-03 1.624837e-05 ; 0.421615 1.287524e-01 6.381064e-01 5.356888e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 412 + CB_Lyso_50 N_Lyso_53 1 0.000000e+00 8.698994e-06 ; 0.378695 -8.698994e-06 0.000000e+00 3.803997e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 392 413 + CB_Lyso_50 CA_Lyso_53 1 0.000000e+00 3.466816e-05 ; 0.424940 -3.466816e-05 0.000000e+00 1.916933e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 414 + CB_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.680748e-05 ; 0.400060 -1.680748e-05 0.000000e+00 1.321317e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 415 + CB_Lyso_50 CG_Lyso_53 1 0.000000e+00 5.424989e-06 ; 0.364083 -5.424989e-06 0.000000e+00 7.785837e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 416 + CB_Lyso_50 OD1_Lyso_53 1 0.000000e+00 4.902364e-06 ; 0.361022 -4.902364e-06 0.000000e+00 8.401622e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 417 + CB_Lyso_50 ND2_Lyso_53 1 0.000000e+00 9.870076e-06 ; 0.382701 -9.870076e-06 0.000000e+00 1.541206e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 418 + CB_Lyso_50 O_Lyso_53 1 0.000000e+00 4.348114e-06 ; 0.357431 -4.348114e-06 0.000000e+00 1.957795e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 420 CB_Lyso_50 CA_Lyso_54 1 3.255601e-02 1.018611e-03 ; 0.561345 2.601321e-01 4.584787e-01 3.071867e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 422 CB_Lyso_50 CB_Lyso_54 1 1.359395e-02 1.763181e-04 ; 0.484721 2.620199e-01 9.893950e-01 6.392587e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 423 CB_Lyso_50 OG1_Lyso_54 1 1.071653e-03 2.174316e-06 ; 0.355804 1.320463e-01 2.951811e-02 2.325850e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 392 424 CB_Lyso_50 CG2_Lyso_54 1 1.831142e-03 3.321456e-06 ; 0.349222 2.523802e-01 9.991797e-01 7.771580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 425 + CB_Lyso_50 ND2_Lyso_55 1 0.000000e+00 1.397828e-05 ; 0.393962 -1.397828e-05 0.000000e+00 2.299985e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 433 CB_Lyso_50 CA_Lyso_58 1 2.381246e-02 8.099102e-04 ; 0.569209 1.750297e-01 4.181649e-02 9.867000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 448 CB_Lyso_50 CB_Lyso_58 1 3.075315e-02 7.068712e-04 ; 0.533222 3.344867e-01 8.993437e-01 2.067350e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 449 CB_Lyso_50 CG2_Lyso_58 1 9.711748e-03 6.941289e-05 ; 0.438891 3.396993e-01 9.942307e-01 1.925275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 451 @@ -29829,20 +32907,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_50 CD_Lyso_62 1 8.938256e-03 5.881355e-05 ; 0.432883 3.396004e-01 9.923404e-01 7.916500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 483 CB_Lyso_50 OE1_Lyso_62 1 7.075139e-03 3.933602e-05 ; 0.420897 3.181409e-01 6.566348e-01 3.403250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 392 484 CB_Lyso_50 OE2_Lyso_62 1 7.075139e-03 3.933602e-05 ; 0.420897 3.181409e-01 6.566348e-01 3.403250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 392 485 - CB_Lyso_50 C_Lyso_62 1 0.000000e+00 1.378876e-05 ; 0.393514 -1.378876e-05 9.958850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 392 486 - CB_Lyso_50 O_Lyso_62 1 0.000000e+00 4.624911e-06 ; 0.359274 -4.624911e-06 6.857050e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 392 487 - CB_Lyso_50 CB_Lyso_65 1 0.000000e+00 3.356654e-05 ; 0.423798 -3.356654e-05 1.004787e-03 2.498750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 504 CB_Lyso_50 CD_Lyso_65 1 1.008846e-02 1.514579e-04 ; 0.496681 1.679954e-01 3.652269e-02 2.499750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 506 CB_Lyso_50 CE_Lyso_65 1 8.025412e-03 9.176785e-05 ; 0.474647 1.754624e-01 4.216615e-02 2.569000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 507 CB_Lyso_50 NZ_Lyso_65 1 5.256965e-03 4.976639e-05 ; 0.459939 1.388270e-01 2.083546e-02 7.425000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 392 508 - CB_Lyso_50 CB_Lyso_66 1 0.000000e+00 3.659097e-05 ; 0.426856 -3.659097e-05 5.394525e-04 3.461500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 392 513 CB_Lyso_50 CG_Lyso_66 1 2.861281e-02 7.129953e-04 ; 0.540449 2.870611e-01 3.610695e-01 7.227250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 392 514 CB_Lyso_50 CD1_Lyso_66 1 1.258038e-02 1.620808e-04 ; 0.484179 2.441158e-01 1.580149e-01 7.085000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 515 CB_Lyso_50 CD2_Lyso_66 1 1.258038e-02 1.620808e-04 ; 0.484179 2.441158e-01 1.580149e-01 7.085000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 392 516 CG1_Lyso_50 O_Lyso_50 1 0.000000e+00 9.412284e-06 ; 0.381190 -9.412284e-06 9.676771e-01 9.791128e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 397 CG1_Lyso_50 N_Lyso_51 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.927619e-01 9.880204e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 398 CG1_Lyso_50 CA_Lyso_51 1 0.000000e+00 2.104812e-04 ; 0.493857 -2.104812e-04 2.145621e-02 4.489167e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 399 - CG1_Lyso_50 C_Lyso_51 1 0.000000e+00 5.887055e-06 ; 0.366571 -5.887055e-06 1.312150e-03 1.465279e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 400 + CG1_Lyso_50 C_Lyso_51 1 0.000000e+00 5.796447e-06 ; 0.366098 -5.796447e-06 1.312150e-03 1.465279e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 400 + CG1_Lyso_50 O_Lyso_51 1 0.000000e+00 4.605721e-06 ; 0.359149 -4.605721e-06 0.000000e+00 1.229985e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 401 CG1_Lyso_50 N_Lyso_52 1 0.000000e+00 3.597444e-06 ; 0.351830 -3.597444e-06 2.391582e-03 3.713956e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 402 CG1_Lyso_50 CA_Lyso_52 1 0.000000e+00 2.940139e-04 ; 0.507805 -2.940139e-04 8.131690e-03 5.487484e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 403 CG1_Lyso_50 CB_Lyso_52 1 0.000000e+00 2.151892e-04 ; 0.494768 -2.151892e-04 1.073226e-02 3.138534e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 404 @@ -29850,14 +32925,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_50 CD_Lyso_52 1 4.486294e-03 6.217578e-05 ; 0.490105 8.092713e-02 6.456113e-02 1.360396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 406 CG1_Lyso_50 NE_Lyso_52 1 3.224250e-03 2.275964e-05 ; 0.437982 1.141911e-01 3.764787e-02 4.182625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 407 CG1_Lyso_50 CZ_Lyso_52 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 1.263719e-02 4.797900e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 408 - CG1_Lyso_50 NH1_Lyso_52 1 0.000000e+00 7.226423e-05 ; 0.451763 -7.226423e-05 1.407280e-02 4.779447e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 409 - CG1_Lyso_50 NH2_Lyso_52 1 0.000000e+00 7.226423e-05 ; 0.451763 -7.226423e-05 1.407280e-02 4.779447e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 410 - CG1_Lyso_50 C_Lyso_52 1 0.000000e+00 5.265274e-06 ; 0.363177 -5.265274e-06 3.395850e-04 1.847802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 411 - CG1_Lyso_50 O_Lyso_52 1 0.000000e+00 4.680159e-06 ; 0.359629 -4.680159e-06 1.383067e-03 2.271958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 412 + CG1_Lyso_50 NH1_Lyso_52 1 0.000000e+00 4.150631e-06 ; 0.356049 -4.150631e-06 0.000000e+00 3.352937e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 409 + CG1_Lyso_50 NH2_Lyso_52 1 0.000000e+00 4.150631e-06 ; 0.356049 -4.150631e-06 0.000000e+00 3.352937e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 410 + CG1_Lyso_50 C_Lyso_52 1 0.000000e+00 3.866053e-06 ; 0.353948 -3.866053e-06 3.395850e-04 1.847802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 411 + CG1_Lyso_50 O_Lyso_52 1 0.000000e+00 4.667542e-06 ; 0.359548 -4.667542e-06 1.383067e-03 2.271958e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 412 + CG1_Lyso_50 N_Lyso_53 1 0.000000e+00 3.900977e-06 ; 0.354213 -3.900977e-06 0.000000e+00 2.150102e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 393 413 + CG1_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.532778e-05 ; 0.396999 -1.532778e-05 0.000000e+00 1.049362e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 414 + CG1_Lyso_50 CB_Lyso_53 1 0.000000e+00 8.442001e-06 ; 0.377749 -8.442001e-06 0.000000e+00 8.169297e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 415 + CG1_Lyso_50 CG_Lyso_53 1 0.000000e+00 2.319618e-06 ; 0.339197 -2.319618e-06 0.000000e+00 6.245792e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 416 + CG1_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.959941e-06 ; 0.346157 -2.959941e-06 0.000000e+00 5.954447e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 417 + CG1_Lyso_50 ND2_Lyso_53 1 0.000000e+00 4.803179e-06 ; 0.360408 -4.803179e-06 0.000000e+00 1.073264e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 393 418 CG1_Lyso_50 CA_Lyso_54 1 1.152799e-02 2.707643e-04 ; 0.535147 1.227032e-01 1.902321e-02 1.794140e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 422 CG1_Lyso_50 CB_Lyso_54 1 1.311509e-02 1.523261e-04 ; 0.475883 2.822983e-01 9.076114e-01 3.969545e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 423 CG1_Lyso_50 OG1_Lyso_54 1 6.139267e-04 9.003850e-07 ; 0.337069 1.046513e-01 1.079438e-02 1.287187e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 393 424 CG1_Lyso_50 CG2_Lyso_54 1 2.166729e-03 4.252071e-06 ; 0.353834 2.760253e-01 9.864884e-01 4.868067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 393 425 + CG1_Lyso_50 ND2_Lyso_55 1 0.000000e+00 6.561222e-06 ; 0.369898 -6.561222e-06 0.000000e+00 1.827875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 393 433 CG1_Lyso_50 CA_Lyso_58 1 2.466301e-02 5.219453e-04 ; 0.525932 2.913448e-01 3.920939e-01 3.363750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 448 CG1_Lyso_50 CB_Lyso_58 1 1.084671e-02 8.654753e-05 ; 0.447019 3.398455e-01 9.970309e-01 1.103675e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 449 CG1_Lyso_50 CG1_Lyso_58 1 1.532320e-02 2.178382e-04 ; 0.492188 2.694667e-01 2.573685e-01 2.220275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 450 @@ -29871,8 +32953,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_50 OE2_Lyso_62 1 1.111743e-03 1.482342e-06 ; 0.331760 2.084492e-01 7.954887e-02 2.502000e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 393 485 CG1_Lyso_50 C_Lyso_62 1 7.262857e-03 6.265223e-05 ; 0.452868 2.104837e-01 8.272478e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 393 486 CG1_Lyso_50 O_Lyso_62 1 3.264668e-03 1.612748e-05 ; 0.412687 1.652157e-01 3.462046e-02 6.182500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 393 487 - CG1_Lyso_50 CA_Lyso_63 1 0.000000e+00 3.794255e-05 ; 0.428148 -3.794255e-05 4.085450e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 489 - CG1_Lyso_50 CA_Lyso_65 1 0.000000e+00 6.186177e-05 ; 0.445949 -6.186177e-05 2.985000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 393 503 CG1_Lyso_50 CD_Lyso_65 1 7.253531e-03 8.218978e-05 ; 0.473927 1.600373e-01 3.133693e-02 5.802000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 506 CG1_Lyso_50 CE_Lyso_65 1 5.904896e-03 5.714532e-05 ; 0.461631 1.525400e-01 2.712704e-02 7.129500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 507 CG1_Lyso_50 CB_Lyso_66 1 9.210996e-03 1.232322e-04 ; 0.487233 1.721191e-01 3.953885e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 393 513 @@ -29895,14 +32975,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_50 NH2_Lyso_52 1 3.605880e-03 1.559208e-05 ; 0.403629 2.084771e-01 5.582049e-01 1.010546e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 410 CG2_Lyso_50 C_Lyso_52 1 0.000000e+00 1.959365e-05 ; 0.405206 -1.959365e-05 7.607205e-02 4.946230e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 411 CG2_Lyso_50 O_Lyso_52 1 0.000000e+00 1.582332e-05 ; 0.398054 -1.582332e-05 9.630365e-02 5.227880e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 412 - CG2_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.896896e-05 ; 0.404114 -1.896896e-05 7.876200e-04 2.699016e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 414 + CG2_Lyso_50 N_Lyso_53 1 0.000000e+00 1.409116e-06 ; 0.325396 -1.409116e-06 0.000000e+00 9.386345e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 413 + CG2_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.677749e-05 ; 0.400001 -1.677749e-05 7.876200e-04 2.699016e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 414 + CG2_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.564071e-05 ; 0.397669 -1.564071e-05 0.000000e+00 1.764861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 415 + CG2_Lyso_50 CG_Lyso_53 1 0.000000e+00 3.129969e-06 ; 0.347772 -3.129969e-06 0.000000e+00 1.460146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 416 + CG2_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.899594e-06 ; 0.345564 -2.899594e-06 0.000000e+00 1.268560e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 417 + CG2_Lyso_50 ND2_Lyso_53 1 0.000000e+00 7.156898e-06 ; 0.372586 -7.156898e-06 0.000000e+00 1.969872e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 418 + CG2_Lyso_50 C_Lyso_53 1 0.000000e+00 5.052824e-06 ; 0.361933 -5.052824e-06 0.000000e+00 2.264897e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 419 + CG2_Lyso_50 O_Lyso_53 1 0.000000e+00 1.689555e-06 ; 0.330355 -1.689555e-06 0.000000e+00 3.229970e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 394 420 CG2_Lyso_50 CA_Lyso_54 1 1.049039e-02 1.992279e-04 ; 0.516527 1.380936e-01 6.872529e-02 4.820282e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 422 CG2_Lyso_50 CB_Lyso_54 1 1.154511e-02 1.424823e-04 ; 0.480722 2.338702e-01 7.833899e-01 8.700237e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 423 CG2_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.238784e-06 ; 0.338195 -2.238784e-06 5.616242e-03 3.420157e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 394 424 CG2_Lyso_50 CG2_Lyso_54 1 1.483811e-03 2.273698e-06 ; 0.339541 2.420831e-01 9.943194e-01 9.428527e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 394 425 + CG2_Lyso_50 CG_Lyso_55 1 0.000000e+00 4.768963e-06 ; 0.360193 -4.768963e-06 0.000000e+00 1.528937e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 431 + CG2_Lyso_50 ND2_Lyso_55 1 0.000000e+00 5.139559e-06 ; 0.362446 -5.139559e-06 0.000000e+00 2.562310e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 433 CG2_Lyso_50 CA_Lyso_58 1 1.608234e-02 2.983374e-04 ; 0.514509 2.167357e-01 9.330046e-02 7.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 448 CG2_Lyso_50 CB_Lyso_58 1 1.673368e-02 2.221239e-04 ; 0.486595 3.151575e-01 6.200002e-01 2.164600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 449 - CG2_Lyso_50 CG1_Lyso_58 1 0.000000e+00 1.629189e-05 ; 0.399023 -1.629189e-05 9.585000e-05 3.967100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 450 CG2_Lyso_50 CG2_Lyso_58 1 6.257493e-03 2.957623e-05 ; 0.409660 3.309770e-01 8.406116e-01 2.294350e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 394 451 CG2_Lyso_50 CA_Lyso_62 1 1.845387e-02 2.695544e-04 ; 0.494417 3.158411e-01 6.282102e-01 4.960750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 480 CG2_Lyso_50 CB_Lyso_62 1 5.732207e-03 2.423944e-05 ; 0.402130 3.388918e-01 9.789015e-01 7.449000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 481 @@ -29910,17 +32998,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_50 CD_Lyso_62 1 1.229551e-03 1.112700e-06 ; 0.311008 3.396680e-01 9.936325e-01 7.494000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 483 CG2_Lyso_50 OE1_Lyso_62 1 8.126682e-04 4.868794e-07 ; 0.290347 3.391135e-01 9.830870e-01 4.915500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 394 484 CG2_Lyso_50 OE2_Lyso_62 1 8.126682e-04 4.868794e-07 ; 0.290347 3.391135e-01 9.830870e-01 4.915500e-05 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 394 485 - CG2_Lyso_50 CA_Lyso_65 1 0.000000e+00 2.494627e-05 ; 0.413444 -2.494627e-05 1.032743e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 394 503 CG2_Lyso_50 CD_Lyso_65 1 3.659979e-03 2.456535e-05 ; 0.434318 1.363246e-01 1.985592e-02 3.025250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 506 CG2_Lyso_50 CE_Lyso_65 1 4.570141e-03 3.404492e-05 ; 0.441930 1.533723e-01 2.756496e-02 2.894500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 394 507 CG2_Lyso_50 NZ_Lyso_65 1 2.681148e-03 1.413195e-05 ; 0.417170 1.271685e-01 1.664843e-02 2.819250e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 394 508 - CG2_Lyso_50 C_Lyso_65 1 0.000000e+00 5.322486e-06 ; 0.363504 -5.322486e-06 6.310850e-04 1.442750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 394 509 - CG2_Lyso_50 N_Lyso_66 1 0.000000e+00 3.031268e-06 ; 0.346845 -3.031268e-06 7.243350e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 394 511 CD_Lyso_50 C_Lyso_50 1 0.000000e+00 1.209282e-05 ; 0.389234 -1.209282e-05 9.980852e-01 9.518262e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 396 CD_Lyso_50 O_Lyso_50 1 0.000000e+00 8.639729e-06 ; 0.378479 -8.639729e-06 2.979469e-01 2.401818e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 397 CD_Lyso_50 N_Lyso_51 1 0.000000e+00 4.622872e-06 ; 0.359260 -4.622872e-06 3.456685e-03 2.436710e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 398 - CD_Lyso_50 CA_Lyso_51 1 0.000000e+00 9.174873e-06 ; 0.380379 -9.174873e-06 1.380490e-03 7.094356e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 399 - CD_Lyso_50 C_Lyso_51 1 0.000000e+00 3.547373e-06 ; 0.351419 -3.547373e-06 4.042875e-04 1.996921e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 400 + CD_Lyso_50 CA_Lyso_51 1 0.000000e+00 9.099478e-06 ; 0.380118 -9.099478e-06 1.380490e-03 7.094356e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 399 + CD_Lyso_50 C_Lyso_51 1 0.000000e+00 2.629320e-06 ; 0.342757 -2.629320e-06 4.042875e-04 1.996921e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 400 + CD_Lyso_50 O_Lyso_51 1 0.000000e+00 2.094339e-06 ; 0.336321 -2.094339e-06 0.000000e+00 4.555700e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 401 CD_Lyso_50 N_Lyso_52 1 0.000000e+00 2.085373e-06 ; 0.336201 -2.085373e-06 1.499802e-03 1.137627e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 402 CD_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.383604e-05 ; 0.393626 -1.383604e-05 2.749540e-03 2.821255e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 403 CD_Lyso_50 CB_Lyso_52 1 0.000000e+00 1.038053e-05 ; 0.384313 -1.038053e-05 3.312412e-03 2.142565e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 404 @@ -29930,18 +33016,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_50 CZ_Lyso_52 1 0.000000e+00 2.311548e-06 ; 0.339098 -2.311548e-06 2.661925e-03 7.329372e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 408 CD_Lyso_50 NH1_Lyso_52 1 0.000000e+00 3.112314e-06 ; 0.347608 -3.112314e-06 2.674145e-03 9.080485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 409 CD_Lyso_50 NH2_Lyso_52 1 0.000000e+00 3.112314e-06 ; 0.347608 -3.112314e-06 2.674145e-03 9.080485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 410 - CD_Lyso_50 C_Lyso_52 1 0.000000e+00 2.611351e-06 ; 0.342562 -2.611351e-06 9.181950e-04 1.057179e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 411 - CD_Lyso_50 O_Lyso_52 1 0.000000e+00 3.078813e-06 ; 0.347295 -3.078813e-06 1.079172e-03 1.781338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 412 + CD_Lyso_50 C_Lyso_52 1 0.000000e+00 2.285848e-06 ; 0.338782 -2.285848e-06 9.181950e-04 1.057179e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 411 + CD_Lyso_50 O_Lyso_52 1 0.000000e+00 3.012363e-06 ; 0.346664 -3.012363e-06 1.079172e-03 1.781338e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 412 + CD_Lyso_50 N_Lyso_53 1 0.000000e+00 2.799649e-06 ; 0.344555 -2.799649e-06 0.000000e+00 1.649637e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 413 + CD_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.651573e-05 ; 0.399477 -1.651573e-05 0.000000e+00 1.104698e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 414 + CD_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.208186e-05 ; 0.389204 -1.208186e-05 0.000000e+00 9.078495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 415 + CD_Lyso_50 CG_Lyso_53 1 0.000000e+00 2.848940e-06 ; 0.345057 -2.848940e-06 0.000000e+00 8.853655e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 416 + CD_Lyso_50 OD1_Lyso_53 1 0.000000e+00 2.793743e-06 ; 0.344494 -2.793743e-06 0.000000e+00 7.851485e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 417 + CD_Lyso_50 ND2_Lyso_53 1 0.000000e+00 7.403677e-06 ; 0.373641 -7.403677e-06 0.000000e+00 1.333161e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 418 + CD_Lyso_50 O_Lyso_53 1 0.000000e+00 1.508639e-06 ; 0.327252 -1.508639e-06 0.000000e+00 1.470312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 395 420 CD_Lyso_50 CA_Lyso_54 1 0.000000e+00 2.517736e-05 ; 0.413762 -2.517736e-05 2.644452e-03 3.932187e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 422 CD_Lyso_50 CB_Lyso_54 1 0.000000e+00 3.106690e-05 ; 0.421074 -3.106690e-05 1.139486e-02 7.332317e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 423 - CD_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.980454e-06 ; 0.346357 -2.980454e-06 1.622975e-04 2.795100e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 395 424 + CD_Lyso_50 OG1_Lyso_54 1 0.000000e+00 2.287273e-06 ; 0.338800 -2.287273e-06 1.622975e-04 2.795100e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 395 424 CD_Lyso_50 CG2_Lyso_54 1 2.964397e-03 1.116936e-05 ; 0.394471 1.966909e-01 3.452538e-01 7.841480e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 425 + CD_Lyso_50 CG_Lyso_55 1 0.000000e+00 4.817267e-06 ; 0.360496 -4.817267e-06 0.000000e+00 1.634670e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 395 431 + CD_Lyso_50 ND2_Lyso_55 1 0.000000e+00 5.224771e-06 ; 0.362943 -5.224771e-06 0.000000e+00 2.883272e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 433 CD_Lyso_50 CA_Lyso_58 1 1.506987e-02 2.623938e-04 ; 0.509105 2.163742e-01 9.265372e-02 2.677525e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 448 CD_Lyso_50 CB_Lyso_58 1 1.033709e-02 7.924609e-05 ; 0.444048 3.371003e-01 9.457297e-01 4.153675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 449 CD_Lyso_50 CG1_Lyso_58 1 1.223477e-02 1.350027e-04 ; 0.471836 2.771976e-01 2.986498e-01 5.194450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 450 CD_Lyso_50 CG2_Lyso_58 1 3.126058e-03 7.233662e-06 ; 0.363686 3.377348e-01 9.573475e-01 3.776500e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 451 CD_Lyso_50 CD_Lyso_58 1 6.112823e-03 2.888528e-05 ; 0.409643 3.234052e-01 7.266378e-01 8.003500e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 452 - CD_Lyso_50 N_Lyso_62 1 0.000000e+00 3.901794e-06 ; 0.354219 -3.901794e-06 9.081750e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 395 479 CD_Lyso_50 CA_Lyso_62 1 6.134021e-03 2.769533e-05 ; 0.406546 3.396440e-01 9.931739e-01 9.801750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 480 CD_Lyso_50 CB_Lyso_62 1 2.833184e-03 5.903261e-06 ; 0.357385 3.399362e-01 9.987735e-01 7.499750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 481 CD_Lyso_50 CG_Lyso_62 1 4.043605e-03 1.204332e-05 ; 0.379312 3.394152e-01 9.888093e-01 1.247750e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 395 482 @@ -29964,7 +33058,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_50 CG_Lyso_66 1 2.852592e-03 5.991600e-06 ; 0.357863 3.395287e-01 9.909725e-01 7.725500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 395 514 CD_Lyso_50 CD1_Lyso_66 1 2.219821e-03 3.637295e-06 ; 0.343355 3.386862e-01 9.750354e-01 7.997000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 515 CD_Lyso_50 CD2_Lyso_66 1 2.219821e-03 3.637295e-06 ; 0.343355 3.386862e-01 9.750354e-01 7.997000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 395 516 - CD_Lyso_50 NE2_Lyso_69 1 0.000000e+00 5.434444e-06 ; 0.364135 -5.434444e-06 5.385900e-04 2.496500e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 395 544 C_Lyso_50 O_Lyso_51 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.549780e-01 8.878849e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 401 C_Lyso_50 N_Lyso_52 1 0.000000e+00 2.170409e-06 ; 0.337322 -2.170409e-06 9.999825e-01 9.254722e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 396 402 C_Lyso_50 CA_Lyso_52 1 0.000000e+00 1.243129e-05 ; 0.390130 -1.243129e-05 9.999928e-01 6.183695e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 403 @@ -29973,8 +33066,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_50 CD_Lyso_52 1 3.608100e-03 3.422573e-05 ; 0.460093 9.509211e-02 4.841178e-02 7.767280e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 406 C_Lyso_50 C_Lyso_52 1 0.000000e+00 1.060591e-06 ; 0.317782 -1.060591e-06 3.533800e-03 3.399736e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 396 411 C_Lyso_50 O_Lyso_52 1 0.000000e+00 3.135234e-07 ; 0.287093 -3.135234e-07 5.357562e-03 2.922541e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 412 + C_Lyso_50 N_Lyso_53 1 0.000000e+00 1.729832e-06 ; 0.331004 -1.729832e-06 0.000000e+00 3.769497e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 396 413 + C_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.529332e-05 ; 0.396925 -1.529332e-05 0.000000e+00 4.431915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 414 + C_Lyso_50 CB_Lyso_53 1 0.000000e+00 7.429054e-06 ; 0.373747 -7.429054e-06 0.000000e+00 4.465607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 415 + C_Lyso_50 OD1_Lyso_53 1 0.000000e+00 9.232760e-07 ; 0.314131 -9.232760e-07 0.000000e+00 3.087662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 396 417 + C_Lyso_50 ND2_Lyso_53 1 0.000000e+00 1.202701e-06 ; 0.321129 -1.202701e-06 0.000000e+00 7.069280e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 396 418 + C_Lyso_50 CB_Lyso_54 1 0.000000e+00 1.392142e-05 ; 0.393828 -1.392142e-05 0.000000e+00 2.228072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 396 423 C_Lyso_50 CG2_Lyso_54 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 9.778517e-03 3.259297e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 396 425 - C_Lyso_50 CG_Lyso_62 1 0.000000e+00 8.584217e-06 ; 0.378276 -8.584217e-06 1.409875e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 482 C_Lyso_50 CD_Lyso_65 1 3.058204e-03 2.131524e-05 ; 0.437056 1.096940e-01 1.189430e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 506 C_Lyso_50 CE_Lyso_65 1 2.427540e-03 9.523861e-06 ; 0.397138 1.546891e-01 2.827234e-02 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 396 507 C_Lyso_50 NZ_Lyso_65 1 1.001255e-03 1.640941e-06 ; 0.343367 1.527342e-01 2.722856e-02 2.498250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 396 508 @@ -29986,12 +33084,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_50 CB_Lyso_52 1 0.000000e+00 1.908931e-06 ; 0.333733 -1.908931e-06 1.124276e-01 4.575689e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 404 O_Lyso_50 CG_Lyso_52 1 0.000000e+00 3.542308e-06 ; 0.351377 -3.542308e-06 1.862466e-01 5.457641e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 405 O_Lyso_50 CD_Lyso_52 1 0.000000e+00 8.153977e-06 ; 0.376658 -8.153977e-06 4.133743e-02 1.317316e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 406 - O_Lyso_50 NE_Lyso_52 1 0.000000e+00 6.012155e-07 ; 0.303100 -6.012155e-07 6.108400e-04 3.190980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 407 + O_Lyso_50 NE_Lyso_52 1 0.000000e+00 5.382621e-07 ; 0.300319 -5.382621e-07 6.108400e-04 3.190980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 407 + O_Lyso_50 CZ_Lyso_52 1 0.000000e+00 9.443713e-07 ; 0.314723 -9.443713e-07 0.000000e+00 3.648487e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 408 + O_Lyso_50 NH1_Lyso_52 1 0.000000e+00 5.069502e-07 ; 0.298823 -5.069502e-07 0.000000e+00 2.082325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 409 + O_Lyso_50 NH2_Lyso_52 1 0.000000e+00 5.069502e-07 ; 0.298823 -5.069502e-07 0.000000e+00 2.082325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 410 + O_Lyso_50 C_Lyso_52 1 0.000000e+00 4.066550e-07 ; 0.293383 -4.066550e-07 0.000000e+00 1.859263e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 411 O_Lyso_50 O_Lyso_52 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.261319e-02 1.166185e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 412 - O_Lyso_50 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 417 - O_Lyso_50 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 420 - O_Lyso_50 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 427 - O_Lyso_50 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 432 + O_Lyso_50 N_Lyso_53 1 0.000000e+00 5.773575e-07 ; 0.302079 -5.773575e-07 0.000000e+00 5.437255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 397 413 + O_Lyso_50 CA_Lyso_53 1 0.000000e+00 1.729224e-06 ; 0.330995 -1.729224e-06 0.000000e+00 9.282417e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 414 + O_Lyso_50 CB_Lyso_53 1 0.000000e+00 1.192934e-06 ; 0.320911 -1.192934e-06 0.000000e+00 9.150425e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 415 + O_Lyso_50 CG_Lyso_53 1 0.000000e+00 3.424303e-07 ; 0.289211 -3.424303e-07 0.000000e+00 6.355427e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 416 + O_Lyso_50 OD1_Lyso_53 1 0.000000e+00 6.986232e-06 ; 0.371838 -6.986232e-06 0.000000e+00 3.112105e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 417 + O_Lyso_50 ND2_Lyso_53 1 0.000000e+00 2.266690e-06 ; 0.338545 -2.266690e-06 0.000000e+00 1.179314e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 397 418 + O_Lyso_50 C_Lyso_53 1 0.000000e+00 8.419726e-07 ; 0.311727 -8.419726e-07 0.000000e+00 1.622825e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 397 419 + O_Lyso_50 O_Lyso_53 1 0.000000e+00 5.951281e-06 ; 0.366903 -5.951281e-06 0.000000e+00 1.830371e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 420 + O_Lyso_50 CA_Lyso_54 1 0.000000e+00 4.520593e-06 ; 0.358591 -4.520593e-06 0.000000e+00 2.568967e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 422 + O_Lyso_50 CB_Lyso_54 1 0.000000e+00 4.853928e-06 ; 0.360724 -4.853928e-06 0.000000e+00 4.343000e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 397 423 + O_Lyso_50 OG1_Lyso_54 1 0.000000e+00 3.941757e-07 ; 0.292622 -3.941757e-07 0.000000e+00 2.507310e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 397 424 + O_Lyso_50 CG2_Lyso_54 1 0.000000e+00 1.769359e-06 ; 0.331628 -1.769359e-06 0.000000e+00 4.570540e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 397 425 + O_Lyso_50 O_Lyso_54 1 0.000000e+00 3.083031e-06 ; 0.347335 -3.083031e-06 0.000000e+00 1.726907e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 427 + O_Lyso_50 OD1_Lyso_55 1 0.000000e+00 3.201819e-06 ; 0.348431 -3.201819e-06 0.000000e+00 2.237567e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 397 432 O_Lyso_50 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 435 O_Lyso_50 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 439 O_Lyso_50 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 446 @@ -30001,7 +33113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_50 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 397 475 O_Lyso_50 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 397 476 O_Lyso_50 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 478 - O_Lyso_50 CG_Lyso_62 1 0.000000e+00 2.149329e-06 ; 0.337048 -2.149329e-06 9.336800e-04 5.677500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 397 482 O_Lyso_50 OE1_Lyso_62 1 3.784483e-03 1.797307e-05 ; 0.409986 1.992191e-01 6.660358e-02 7.469750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 397 484 O_Lyso_50 OE2_Lyso_62 1 3.784483e-03 1.797307e-05 ; 0.409986 1.992191e-01 6.660358e-02 7.469750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 397 485 O_Lyso_50 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 397 487 @@ -30142,36 +33253,84 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_51 CA_Lyso_52 1 0.000000e+00 4.659138e-06 ; 0.359494 -4.659138e-06 9.999732e-01 9.997999e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 403 N_Lyso_51 CB_Lyso_52 1 0.000000e+00 4.446778e-06 ; 0.358100 -4.446778e-06 7.869308e-01 2.153316e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 404 N_Lyso_51 CG_Lyso_52 1 2.201508e-03 1.355688e-05 ; 0.428128 8.937598e-02 5.358366e-01 9.596653e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 405 - N_Lyso_51 CD_Lyso_52 1 0.000000e+00 5.494966e-06 ; 0.364472 -5.494966e-06 1.463625e-04 3.726565e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 406 + N_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.209994e-06 ; 0.356470 -4.209994e-06 1.463625e-04 3.726565e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 406 N_Lyso_51 C_Lyso_52 1 0.000000e+00 1.505386e-06 ; 0.327193 -1.505386e-06 7.988683e-02 4.519852e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 398 411 N_Lyso_51 O_Lyso_52 1 6.547022e-04 1.393024e-06 ; 0.358635 7.692525e-02 7.449765e-02 1.695432e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 398 412 - N_Lyso_51 CG2_Lyso_54 1 0.000000e+00 4.320978e-06 ; 0.357244 -4.320978e-06 9.382750e-05 4.045935e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 398 425 - N_Lyso_51 CE_Lyso_65 1 0.000000e+00 5.985261e-06 ; 0.367077 -5.985261e-06 2.364750e-05 2.501750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 398 507 + N_Lyso_51 N_Lyso_53 1 0.000000e+00 1.046319e-06 ; 0.317423 -1.046319e-06 0.000000e+00 5.173782e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 398 413 + N_Lyso_51 CA_Lyso_53 1 0.000000e+00 8.141465e-06 ; 0.376610 -8.141465e-06 0.000000e+00 2.350237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 414 + N_Lyso_51 OD1_Lyso_53 1 0.000000e+00 5.244787e-07 ; 0.299670 -5.244787e-07 0.000000e+00 2.644370e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 398 417 + N_Lyso_51 ND2_Lyso_53 1 0.000000e+00 1.814235e-06 ; 0.332321 -1.814235e-06 0.000000e+00 5.456183e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 398 418 + N_Lyso_51 CB_Lyso_54 1 0.000000e+00 8.416312e-06 ; 0.377653 -8.416312e-06 0.000000e+00 2.979932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 398 423 + N_Lyso_51 OG1_Lyso_54 1 0.000000e+00 6.985215e-07 ; 0.306913 -6.985215e-07 0.000000e+00 2.050753e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 398 424 + N_Lyso_51 CG2_Lyso_54 1 0.000000e+00 3.175780e-06 ; 0.348194 -3.175780e-06 9.382750e-05 4.045935e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 398 425 CA_Lyso_51 CB_Lyso_52 1 0.000000e+00 1.302097e-05 ; 0.391640 -1.302097e-05 9.999714e-01 9.999973e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 404 CA_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.807272e-05 ; 0.417533 -2.807272e-05 9.684185e-01 6.790038e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 405 CA_Lyso_51 CD_Lyso_52 1 0.000000e+00 1.114809e-04 ; 0.468382 -1.114809e-04 4.062518e-02 1.409647e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 406 + CA_Lyso_51 NE_Lyso_52 1 0.000000e+00 1.115712e-06 ; 0.319126 -1.115712e-06 0.000000e+00 5.798735e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 407 + CA_Lyso_51 CZ_Lyso_52 1 0.000000e+00 7.552184e-06 ; 0.374259 -7.552184e-06 0.000000e+00 5.071260e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 408 + CA_Lyso_51 NH1_Lyso_52 1 0.000000e+00 2.981907e-06 ; 0.346371 -2.981907e-06 0.000000e+00 9.839080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 409 + CA_Lyso_51 NH2_Lyso_52 1 0.000000e+00 2.981907e-06 ; 0.346371 -2.981907e-06 0.000000e+00 9.839080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 410 CA_Lyso_51 C_Lyso_52 1 0.000000e+00 1.078797e-05 ; 0.385548 -1.078797e-05 1.000000e+00 9.999684e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 411 CA_Lyso_51 O_Lyso_52 1 0.000000e+00 3.339723e-06 ; 0.349657 -3.339723e-06 5.204998e-01 4.256645e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 412 - CA_Lyso_51 N_Lyso_53 1 0.000000e+00 7.771760e-06 ; 0.375154 -7.771760e-06 8.150000e-07 2.713457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 413 - CA_Lyso_51 CA_Lyso_53 1 0.000000e+00 4.440373e-05 ; 0.433795 -4.440373e-05 4.229500e-05 2.229283e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 414 + CA_Lyso_51 N_Lyso_53 1 0.000000e+00 3.570276e-06 ; 0.351608 -3.570276e-06 8.150000e-07 2.713457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 413 + CA_Lyso_51 CA_Lyso_53 1 0.000000e+00 2.724675e-05 ; 0.416495 -2.724675e-05 4.229500e-05 2.229283e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 414 + CA_Lyso_51 CB_Lyso_53 1 0.000000e+00 9.654087e-06 ; 0.381996 -9.654087e-06 0.000000e+00 5.140259e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 399 415 + CA_Lyso_51 CG_Lyso_53 1 0.000000e+00 3.597593e-06 ; 0.351831 -3.597593e-06 0.000000e+00 2.683032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 416 + CA_Lyso_51 OD1_Lyso_53 1 0.000000e+00 2.176143e-06 ; 0.337397 -2.176143e-06 0.000000e+00 2.822697e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 417 + CA_Lyso_51 ND2_Lyso_53 1 0.000000e+00 6.900723e-06 ; 0.371456 -6.900723e-06 0.000000e+00 4.185191e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 399 418 + CA_Lyso_51 C_Lyso_53 1 0.000000e+00 2.399362e-06 ; 0.340153 -2.399362e-06 0.000000e+00 1.114921e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 399 419 + CA_Lyso_51 O_Lyso_53 1 0.000000e+00 1.284765e-06 ; 0.322900 -1.284765e-06 0.000000e+00 1.946759e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 420 + CA_Lyso_51 N_Lyso_54 1 0.000000e+00 4.164589e-06 ; 0.356148 -4.164589e-06 0.000000e+00 3.437270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 399 421 + CA_Lyso_51 CA_Lyso_54 1 0.000000e+00 1.415892e-05 ; 0.394384 -1.415892e-05 0.000000e+00 1.519050e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 422 + CA_Lyso_51 CB_Lyso_54 1 0.000000e+00 2.333518e-05 ; 0.411151 -2.333518e-05 0.000000e+00 2.453249e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 399 423 + CA_Lyso_51 OG1_Lyso_54 1 0.000000e+00 4.693134e-06 ; 0.359712 -4.693134e-06 0.000000e+00 1.349174e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 399 424 + CA_Lyso_51 CG2_Lyso_54 1 0.000000e+00 1.552610e-05 ; 0.397425 -1.552610e-05 0.000000e+00 1.941280e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 399 425 + CA_Lyso_51 O_Lyso_54 1 0.000000e+00 2.294624e-06 ; 0.338890 -2.294624e-06 0.000000e+00 3.563497e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 399 427 + CA_Lyso_51 ND2_Lyso_55 1 0.000000e+00 6.729799e-06 ; 0.370681 -6.729799e-06 0.000000e+00 2.175725e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 399 433 C_Lyso_51 CG_Lyso_52 1 0.000000e+00 1.347404e-05 ; 0.392758 -1.347404e-05 1.000000e+00 9.996992e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 405 C_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.168039e-05 ; 0.431513 -4.168039e-05 6.944722e-01 4.735786e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 406 + C_Lyso_51 NE_Lyso_52 1 0.000000e+00 8.836747e-07 ; 0.312986 -8.836747e-07 0.000000e+00 2.806076e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 407 + C_Lyso_51 CZ_Lyso_52 1 0.000000e+00 9.875678e-07 ; 0.315898 -9.875678e-07 0.000000e+00 8.815100e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 408 C_Lyso_51 O_Lyso_52 1 0.000000e+00 1.934546e-06 ; 0.334104 -1.934546e-06 9.999920e-01 8.876148e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 412 C_Lyso_51 N_Lyso_53 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.925744e-01 9.394177e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 413 C_Lyso_51 CA_Lyso_53 1 0.000000e+00 1.512589e-04 ; 0.480445 -1.512589e-04 3.485158e-02 7.308303e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 414 + C_Lyso_51 CB_Lyso_53 1 0.000000e+00 5.272001e-06 ; 0.363216 -5.272001e-06 0.000000e+00 1.590914e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 400 415 + C_Lyso_51 CG_Lyso_53 1 0.000000e+00 1.751034e-06 ; 0.331341 -1.751034e-06 0.000000e+00 5.647082e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 416 + C_Lyso_51 OD1_Lyso_53 1 0.000000e+00 7.049691e-07 ; 0.307148 -7.049691e-07 0.000000e+00 4.912247e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 417 + C_Lyso_51 ND2_Lyso_53 1 0.000000e+00 2.853983e-06 ; 0.345107 -2.853983e-06 0.000000e+00 6.925224e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 400 418 + C_Lyso_51 C_Lyso_53 1 0.000000e+00 1.489870e-06 ; 0.326911 -1.489870e-06 0.000000e+00 3.696424e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 400 419 + C_Lyso_51 O_Lyso_53 1 0.000000e+00 5.297759e-07 ; 0.299922 -5.297759e-07 0.000000e+00 2.993749e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 420 + C_Lyso_51 N_Lyso_54 1 0.000000e+00 5.046446e-07 ; 0.298709 -5.046446e-07 0.000000e+00 7.116700e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 400 421 + C_Lyso_51 CA_Lyso_54 1 0.000000e+00 5.081291e-06 ; 0.362102 -5.081291e-06 0.000000e+00 1.109997e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 422 + C_Lyso_51 CB_Lyso_54 1 0.000000e+00 7.250801e-06 ; 0.372991 -7.250801e-06 0.000000e+00 1.683799e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 400 423 + C_Lyso_51 OG1_Lyso_54 1 0.000000e+00 1.016223e-06 ; 0.316652 -1.016223e-06 0.000000e+00 9.580727e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 400 424 + C_Lyso_51 CG2_Lyso_54 1 0.000000e+00 5.536570e-06 ; 0.364701 -5.536570e-06 0.000000e+00 1.455169e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 400 425 + C_Lyso_51 O_Lyso_54 1 0.000000e+00 8.385341e-07 ; 0.311621 -8.385341e-07 0.000000e+00 1.579272e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 400 427 O_Lyso_51 O_Lyso_51 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 401 O_Lyso_51 CB_Lyso_52 1 0.000000e+00 2.678547e-06 ; 0.343288 -2.678547e-06 9.999658e-01 9.999634e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 404 O_Lyso_51 CG_Lyso_52 1 0.000000e+00 2.426266e-05 ; 0.412488 -2.426266e-05 8.720400e-01 6.935035e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 405 O_Lyso_51 CD_Lyso_52 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.683984e-02 1.830418e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 406 + O_Lyso_51 NE_Lyso_52 1 0.000000e+00 4.906517e-07 ; 0.298010 -4.906517e-07 0.000000e+00 2.267636e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 407 + O_Lyso_51 CZ_Lyso_52 1 0.000000e+00 6.066049e-07 ; 0.303325 -6.066049e-07 0.000000e+00 1.026322e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 408 + O_Lyso_51 NH1_Lyso_52 1 0.000000e+00 5.382282e-07 ; 0.300317 -5.382282e-07 0.000000e+00 3.189505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 409 + O_Lyso_51 NH2_Lyso_52 1 0.000000e+00 5.382282e-07 ; 0.300317 -5.382282e-07 0.000000e+00 3.189505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 410 O_Lyso_51 C_Lyso_52 1 0.000000e+00 3.489330e-06 ; 0.350936 -3.489330e-06 9.755779e-01 9.801419e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 411 O_Lyso_51 O_Lyso_52 1 0.000000e+00 9.663848e-06 ; 0.382029 -9.663848e-06 9.207176e-01 8.563778e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 412 O_Lyso_51 N_Lyso_53 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.162594e-02 5.563468e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 413 O_Lyso_51 CA_Lyso_53 1 0.000000e+00 5.983491e-05 ; 0.444713 -5.983491e-05 1.108552e-02 3.993783e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 414 - O_Lyso_51 CG_Lyso_53 1 0.000000e+00 9.641735e-07 ; 0.315268 -9.641735e-07 2.339500e-04 7.978679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 416 + O_Lyso_51 CB_Lyso_53 1 0.000000e+00 2.012176e-06 ; 0.335201 -2.012176e-06 0.000000e+00 1.321902e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 401 415 + O_Lyso_51 CG_Lyso_53 1 0.000000e+00 7.343982e-07 ; 0.308196 -7.343982e-07 2.339500e-04 7.978679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 416 O_Lyso_51 OD1_Lyso_53 1 0.000000e+00 9.081127e-06 ; 0.380054 -9.081127e-06 4.073060e-03 2.008228e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 417 - O_Lyso_51 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 420 - O_Lyso_51 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 427 - O_Lyso_51 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 432 + O_Lyso_51 ND2_Lyso_53 1 0.000000e+00 3.137665e-06 ; 0.347843 -3.137665e-06 0.000000e+00 8.148647e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 401 418 + O_Lyso_51 C_Lyso_53 1 0.000000e+00 4.243129e-07 ; 0.294424 -4.243129e-07 0.000000e+00 1.917171e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 401 419 + O_Lyso_51 O_Lyso_53 1 0.000000e+00 5.599000e-06 ; 0.365042 -5.599000e-06 0.000000e+00 7.825676e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 420 + O_Lyso_51 N_Lyso_54 1 0.000000e+00 2.698937e-07 ; 0.283530 -2.698937e-07 0.000000e+00 6.133662e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 401 421 + O_Lyso_51 CA_Lyso_54 1 0.000000e+00 1.864611e-06 ; 0.333080 -1.864611e-06 0.000000e+00 9.767722e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 422 + O_Lyso_51 CB_Lyso_54 1 0.000000e+00 3.486306e-06 ; 0.350911 -3.486306e-06 0.000000e+00 1.321810e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 401 423 + O_Lyso_51 OG1_Lyso_54 1 0.000000e+00 9.634124e-07 ; 0.315247 -9.634124e-07 0.000000e+00 8.258847e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 401 424 + O_Lyso_51 CG2_Lyso_54 1 0.000000e+00 5.786608e-06 ; 0.366046 -5.786608e-06 0.000000e+00 1.194486e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 401 425 + O_Lyso_51 O_Lyso_54 1 0.000000e+00 3.615502e-06 ; 0.351977 -3.615502e-06 0.000000e+00 5.515500e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 427 + O_Lyso_51 OD1_Lyso_55 1 0.000000e+00 3.081003e-06 ; 0.347316 -3.081003e-06 0.000000e+00 1.719285e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 401 432 O_Lyso_51 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 435 O_Lyso_51 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 439 O_Lyso_51 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 401 446 @@ -30316,13 +33475,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_51 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 401 1283 O_Lyso_51 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 401 1284 N_Lyso_52 CD_Lyso_52 1 0.000000e+00 3.372721e-05 ; 0.423967 -3.372721e-05 9.934835e-01 9.447700e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 402 406 + N_Lyso_52 NE_Lyso_52 1 0.000000e+00 7.273963e-07 ; 0.307951 -7.273963e-07 0.000000e+00 7.140349e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 407 + N_Lyso_52 CZ_Lyso_52 1 0.000000e+00 5.506076e-07 ; 0.300887 -5.506076e-07 0.000000e+00 7.941182e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 408 + N_Lyso_52 NH1_Lyso_52 1 0.000000e+00 6.512103e-07 ; 0.305124 -6.512103e-07 0.000000e+00 9.265600e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 409 + N_Lyso_52 NH2_Lyso_52 1 0.000000e+00 6.512103e-07 ; 0.305124 -6.512103e-07 0.000000e+00 9.265600e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 410 N_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.467950e-05 ; 0.413074 -2.467950e-05 1.000000e+00 9.999557e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 414 - N_Lyso_52 OG1_Lyso_54 1 0.000000e+00 5.692665e-07 ; 0.301724 -5.692665e-07 2.725550e-04 5.921292e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 402 424 + N_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.148871e-06 ; 0.347947 -3.148871e-06 0.000000e+00 2.367518e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 402 415 + N_Lyso_52 CG_Lyso_53 1 0.000000e+00 9.152483e-07 ; 0.313903 -9.152483e-07 0.000000e+00 4.189590e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 416 + N_Lyso_52 OD1_Lyso_53 1 0.000000e+00 3.639820e-07 ; 0.290685 -3.639820e-07 0.000000e+00 3.663156e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 402 417 + N_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.204524e-06 ; 0.321170 -1.204524e-06 0.000000e+00 4.340868e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 402 418 + N_Lyso_52 C_Lyso_53 1 0.000000e+00 9.416963e-07 ; 0.314649 -9.416963e-07 0.000000e+00 5.842748e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 402 419 + N_Lyso_52 O_Lyso_53 1 0.000000e+00 2.569800e-07 ; 0.282374 -2.569800e-07 0.000000e+00 2.472438e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 402 420 + N_Lyso_52 N_Lyso_54 1 0.000000e+00 3.786117e-07 ; 0.291642 -3.786117e-07 0.000000e+00 1.117026e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 402 421 + N_Lyso_52 CA_Lyso_54 1 0.000000e+00 2.464791e-06 ; 0.340917 -2.464791e-06 0.000000e+00 7.694282e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 422 + N_Lyso_52 CB_Lyso_54 1 0.000000e+00 3.698654e-06 ; 0.352644 -3.698654e-06 0.000000e+00 1.126611e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 402 423 + N_Lyso_52 OG1_Lyso_54 1 0.000000e+00 4.005814e-07 ; 0.293016 -4.005814e-07 2.725550e-04 5.921292e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 402 424 N_Lyso_52 CG2_Lyso_54 1 3.162726e-03 2.109340e-05 ; 0.433858 1.185541e-01 8.860249e-02 9.050912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 402 425 CA_Lyso_52 NE_Lyso_52 1 0.000000e+00 9.755034e-05 ; 0.463201 -9.755034e-05 9.997263e-01 9.995733e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 407 CA_Lyso_52 CZ_Lyso_52 1 0.000000e+00 7.733113e-05 ; 0.454321 -7.733113e-05 2.211113e-01 5.285679e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 408 - CA_Lyso_52 NH1_Lyso_52 1 0.000000e+00 9.915211e-05 ; 0.463830 -9.915211e-05 3.981908e-02 1.463305e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 409 - CA_Lyso_52 NH2_Lyso_52 1 0.000000e+00 9.915211e-05 ; 0.463830 -9.915211e-05 3.981908e-02 1.463305e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 410 + CA_Lyso_52 NH1_Lyso_52 1 0.000000e+00 3.587928e-06 ; 0.351752 -3.587928e-06 0.000000e+00 1.985932e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 409 + CA_Lyso_52 NH2_Lyso_52 1 0.000000e+00 3.587928e-06 ; 0.351752 -3.587928e-06 0.000000e+00 1.985932e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 410 CA_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.041801e-05 ; 0.438412 -5.041801e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 403 415 CA_Lyso_52 CG_Lyso_53 1 0.000000e+00 3.882304e-05 ; 0.428967 -3.882304e-05 2.862108e-01 6.716267e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 416 CA_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.613456e-05 ; 0.398700 -1.613456e-05 1.621201e-01 3.498419e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 417 @@ -30334,6 +33506,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_52 CB_Lyso_54 1 8.776170e-03 2.245944e-04 ; 0.542853 8.573361e-02 9.657503e-01 1.855203e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 403 423 CA_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.496746e-06 ; 0.350999 -3.496746e-06 2.545872e-03 4.891496e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 403 424 CA_Lyso_52 CG2_Lyso_54 1 4.356981e-03 4.075613e-05 ; 0.459023 1.164444e-01 9.968141e-01 1.060454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 403 425 + CA_Lyso_52 C_Lyso_54 1 0.000000e+00 5.427342e-06 ; 0.364096 -5.427342e-06 0.000000e+00 1.429140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 426 + CA_Lyso_52 O_Lyso_54 1 0.000000e+00 2.410920e-06 ; 0.340290 -2.410920e-06 0.000000e+00 2.366587e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 427 + CA_Lyso_52 N_Lyso_55 1 0.000000e+00 8.484051e-06 ; 0.377906 -8.484051e-06 0.000000e+00 3.159478e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 403 428 + CA_Lyso_52 CA_Lyso_55 1 0.000000e+00 2.415730e-05 ; 0.412339 -2.415730e-05 0.000000e+00 7.234587e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 403 429 + CA_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.603117e-05 ; 0.398487 -1.603117e-05 0.000000e+00 6.669530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 403 430 + CA_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.406525e-05 ; 0.394166 -1.406525e-05 0.000000e+00 2.394650e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 403 431 + CA_Lyso_52 OD1_Lyso_55 1 0.000000e+00 4.427819e-06 ; 0.357972 -4.427819e-06 0.000000e+00 2.219692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 403 432 + CA_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.492111e-05 ; 0.396111 -1.492111e-05 0.000000e+00 3.690397e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 403 433 CB_Lyso_52 CZ_Lyso_52 1 0.000000e+00 3.326120e-05 ; 0.423475 -3.326120e-05 9.999778e-01 9.994483e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 408 CB_Lyso_52 NH1_Lyso_52 1 0.000000e+00 2.427152e-05 ; 0.412501 -2.427152e-05 9.649000e-01 6.627718e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 409 CB_Lyso_52 NH2_Lyso_52 1 0.000000e+00 2.427152e-05 ; 0.412501 -2.427152e-05 9.649000e-01 6.627718e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 410 @@ -30341,7 +33521,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_52 CB_Lyso_53 1 0.000000e+00 1.881386e-05 ; 0.403837 -1.881386e-05 9.787103e-01 5.442586e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 404 415 CB_Lyso_52 CG_Lyso_53 1 0.000000e+00 6.001687e-05 ; 0.444825 -6.001687e-05 9.574530e-03 9.218623e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 416 CB_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.640725e-05 ; 0.399257 -1.640725e-05 1.537843e-02 5.464666e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 417 - CB_Lyso_52 ND2_Lyso_53 1 0.000000e+00 6.456312e-06 ; 0.369402 -6.456312e-06 1.281282e-03 5.893742e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 418 + CB_Lyso_52 ND2_Lyso_53 1 0.000000e+00 6.342710e-06 ; 0.368855 -6.342710e-06 1.281282e-03 5.893742e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 418 CB_Lyso_52 C_Lyso_53 1 0.000000e+00 1.868840e-06 ; 0.333143 -1.868840e-06 9.999749e-01 5.458423e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 419 CB_Lyso_52 O_Lyso_53 1 0.000000e+00 1.613796e-06 ; 0.329095 -1.613796e-06 7.924976e-01 2.353286e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 420 CB_Lyso_52 N_Lyso_54 1 2.664229e-03 1.759366e-05 ; 0.433142 1.008618e-01 5.479733e-01 7.867920e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 421 @@ -30349,6 +33529,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_52 CB_Lyso_54 1 7.963372e-03 1.652034e-04 ; 0.524188 9.596551e-02 5.277707e-01 8.326532e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 404 423 CB_Lyso_52 OG1_Lyso_54 1 0.000000e+00 4.265880e-06 ; 0.356862 -4.265880e-06 2.498437e-03 3.446015e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 404 424 CB_Lyso_52 CG2_Lyso_54 1 4.161407e-03 3.077057e-05 ; 0.441383 1.406970e-01 9.412040e-01 6.278892e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 404 425 + CB_Lyso_52 C_Lyso_54 1 0.000000e+00 2.823320e-06 ; 0.344797 -2.823320e-06 0.000000e+00 1.328862e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 426 + CB_Lyso_52 O_Lyso_54 1 0.000000e+00 2.321159e-06 ; 0.339215 -2.321159e-06 0.000000e+00 2.288729e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 427 + CB_Lyso_52 N_Lyso_55 1 0.000000e+00 3.835514e-06 ; 0.353714 -3.835514e-06 0.000000e+00 1.913640e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 404 428 + CB_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.468099e-05 ; 0.395576 -1.468099e-05 0.000000e+00 7.002622e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 404 429 + CB_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.505167e-05 ; 0.396399 -1.505167e-05 0.000000e+00 6.090112e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 404 430 + CB_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.084980e-06 ; 0.372273 -7.084980e-06 0.000000e+00 3.129905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 431 + CB_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.163173e-06 ; 0.337228 -2.163173e-06 0.000000e+00 2.325820e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 404 432 + CB_Lyso_52 ND2_Lyso_55 1 0.000000e+00 7.353625e-06 ; 0.373429 -7.353625e-06 0.000000e+00 4.145512e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 404 433 CB_Lyso_52 CD_Lyso_62 1 3.843462e-03 3.571582e-05 ; 0.458518 1.034009e-01 1.053776e-02 7.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 404 483 CB_Lyso_52 OE1_Lyso_62 1 1.933957e-03 6.159599e-06 ; 0.383576 1.518034e-01 2.674521e-02 4.473750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 404 484 CB_Lyso_52 OE2_Lyso_62 1 1.933957e-03 6.159599e-06 ; 0.383576 1.518034e-01 2.674521e-02 4.473750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 404 485 @@ -30358,9 +33546,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_52 N_Lyso_53 1 0.000000e+00 3.733032e-06 ; 0.352916 -3.733032e-06 9.999990e-01 9.887849e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 405 413 CG_Lyso_52 CA_Lyso_53 1 0.000000e+00 1.102555e-05 ; 0.386248 -1.102555e-05 1.000000e+00 8.026632e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 414 CG_Lyso_52 CB_Lyso_53 1 0.000000e+00 5.440269e-05 ; 0.441200 -5.440269e-05 4.584909e-01 1.604056e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 405 415 - CG_Lyso_52 CG_Lyso_53 1 0.000000e+00 6.516442e-06 ; 0.369687 -6.516442e-06 4.900575e-04 4.417016e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 416 + CG_Lyso_52 CG_Lyso_53 1 0.000000e+00 5.472327e-06 ; 0.364346 -5.472327e-06 4.900575e-04 4.417016e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 416 CG_Lyso_52 OD1_Lyso_53 1 0.000000e+00 4.686216e-06 ; 0.359668 -4.686216e-06 2.087002e-03 3.162084e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 417 - CG_Lyso_52 ND2_Lyso_53 1 0.000000e+00 9.702185e-06 ; 0.382155 -9.702185e-06 9.970150e-04 3.641797e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 418 + CG_Lyso_52 ND2_Lyso_53 1 0.000000e+00 9.345841e-06 ; 0.380965 -9.345841e-06 9.970150e-04 3.641797e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 418 CG_Lyso_52 C_Lyso_53 1 6.604085e-04 1.492348e-06 ; 0.362251 7.306260e-02 9.996361e-01 2.450529e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 419 CG_Lyso_52 O_Lyso_53 1 5.410634e-04 8.110489e-07 ; 0.338298 9.023796e-02 9.436323e-01 1.662213e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 420 CG_Lyso_52 N_Lyso_54 1 1.983854e-03 6.294255e-06 ; 0.383330 1.563202e-01 9.667344e-01 4.774670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 405 421 @@ -30368,7 +33556,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_52 CB_Lyso_54 1 3.919490e-03 2.763587e-05 ; 0.437899 1.389715e-01 9.953489e-01 6.864266e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 423 CG_Lyso_52 OG1_Lyso_54 1 0.000000e+00 3.342455e-06 ; 0.349681 -3.342455e-06 2.520390e-03 2.763989e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 405 424 CG_Lyso_52 CG2_Lyso_54 1 9.918084e-04 1.633676e-06 ; 0.343655 1.505323e-01 9.991421e-01 5.516110e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 405 425 - CG_Lyso_52 C_Lyso_54 1 0.000000e+00 3.888767e-06 ; 0.354120 -3.888767e-06 5.077225e-04 8.808215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 426 + CG_Lyso_52 C_Lyso_54 1 0.000000e+00 2.878936e-06 ; 0.345358 -2.878936e-06 5.077225e-04 8.808215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 426 + CG_Lyso_52 O_Lyso_54 1 0.000000e+00 3.848921e-06 ; 0.353817 -3.848921e-06 0.000000e+00 1.510850e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 427 + CG_Lyso_52 CA_Lyso_55 1 0.000000e+00 3.813083e-05 ; 0.428325 -3.813083e-05 0.000000e+00 5.282445e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 405 429 + CG_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.844775e-05 ; 0.403177 -1.844775e-05 0.000000e+00 5.156767e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 405 430 + CG_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.012586e-06 ; 0.371955 -7.012586e-06 0.000000e+00 2.904395e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 431 + CG_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.202577e-06 ; 0.337736 -2.202577e-06 0.000000e+00 2.643152e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 405 432 + CG_Lyso_52 ND2_Lyso_55 1 0.000000e+00 7.550918e-06 ; 0.374254 -7.550918e-06 0.000000e+00 5.083042e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 405 433 + CG_Lyso_52 CD_Lyso_58 1 0.000000e+00 1.187657e-05 ; 0.388649 -1.187657e-05 0.000000e+00 1.764517e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 405 452 CG_Lyso_52 CD_Lyso_62 1 9.912440e-03 8.732913e-05 ; 0.454461 2.812820e-01 3.230693e-01 2.524750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 405 483 CG_Lyso_52 OE1_Lyso_62 1 3.241073e-03 8.071982e-06 ; 0.368170 3.253401e-01 7.542013e-01 3.715750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 405 484 CG_Lyso_52 OE2_Lyso_62 1 3.241073e-03 8.071982e-06 ; 0.368170 3.253401e-01 7.542013e-01 3.715750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 405 485 @@ -30377,8 +33572,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_52 N_Lyso_53 1 0.000000e+00 1.344464e-05 ; 0.392686 -1.344464e-05 8.244932e-01 3.264950e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 406 413 CD_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.855487e-05 ; 0.418126 -2.855487e-05 9.828236e-01 2.710367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 414 CD_Lyso_52 CB_Lyso_53 1 0.000000e+00 6.319447e-05 ; 0.446742 -6.319447e-05 9.772735e-03 2.820341e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 415 - CD_Lyso_52 CG_Lyso_53 1 0.000000e+00 4.150611e-06 ; 0.356049 -4.150611e-06 4.989875e-04 1.414926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 416 - CD_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.913434e-06 ; 0.333799 -1.913434e-06 4.999900e-04 1.517898e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 417 + CD_Lyso_52 CG_Lyso_53 1 0.000000e+00 3.123979e-06 ; 0.347717 -3.123979e-06 4.989875e-04 1.414926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 416 + CD_Lyso_52 OD1_Lyso_53 1 0.000000e+00 1.587347e-06 ; 0.328642 -1.587347e-06 4.999900e-04 1.517898e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 417 + CD_Lyso_52 ND2_Lyso_53 1 0.000000e+00 5.748538e-06 ; 0.365844 -5.748538e-06 0.000000e+00 1.778795e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 406 418 CD_Lyso_52 C_Lyso_53 1 2.554294e-03 1.036229e-05 ; 0.399360 1.574078e-01 8.293160e-01 4.011139e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 419 CD_Lyso_52 O_Lyso_53 1 6.552073e-04 8.727622e-07 ; 0.331706 1.229707e-01 5.891424e-01 5.527869e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 420 CD_Lyso_52 N_Lyso_54 1 3.098872e-03 1.486169e-05 ; 0.410655 1.615396e-01 1.323399e-01 5.911652e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 406 421 @@ -30386,35 +33582,52 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_52 CB_Lyso_54 1 9.136851e-03 1.308339e-04 ; 0.492781 1.595191e-01 9.418619e-01 4.374119e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 423 CD_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.841893e-06 ; 0.344985 -2.841893e-06 2.498045e-03 2.085795e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 406 424 CD_Lyso_52 CG2_Lyso_54 1 3.269939e-03 1.596260e-05 ; 0.411870 1.674617e-01 9.911633e-01 3.950684e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 425 - CD_Lyso_52 C_Lyso_54 1 0.000000e+00 7.973157e-06 ; 0.375955 -7.973157e-06 8.141350e-04 4.426170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 426 - CD_Lyso_52 CG2_Lyso_58 1 0.000000e+00 2.190933e-05 ; 0.408996 -2.190933e-05 3.945000e-06 1.188987e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 451 - CD_Lyso_52 CG2_Lyso_59 1 0.000000e+00 1.191641e-05 ; 0.388758 -1.191641e-05 1.150288e-03 8.061900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 459 + CD_Lyso_52 C_Lyso_54 1 0.000000e+00 7.420466e-06 ; 0.373711 -7.420466e-06 8.141350e-04 4.426170e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 426 + CD_Lyso_52 O_Lyso_54 1 0.000000e+00 2.460141e-06 ; 0.340863 -2.460141e-06 0.000000e+00 1.084040e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 427 + CD_Lyso_52 CA_Lyso_55 1 0.000000e+00 3.815303e-05 ; 0.428345 -3.815303e-05 0.000000e+00 5.306620e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 406 429 + CD_Lyso_52 CB_Lyso_55 1 0.000000e+00 1.837391e-05 ; 0.403042 -1.837391e-05 0.000000e+00 4.997900e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 430 + CD_Lyso_52 CG_Lyso_55 1 0.000000e+00 7.195710e-06 ; 0.372754 -7.195710e-06 0.000000e+00 3.509167e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 431 + CD_Lyso_52 OD1_Lyso_55 1 0.000000e+00 2.252307e-06 ; 0.338365 -2.252307e-06 0.000000e+00 3.106162e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 406 432 + CD_Lyso_52 ND2_Lyso_55 1 0.000000e+00 5.458847e-06 ; 0.364271 -5.458847e-06 0.000000e+00 6.359867e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 406 433 + CD_Lyso_52 CA_Lyso_56 1 0.000000e+00 1.615540e-05 ; 0.398743 -1.615540e-05 0.000000e+00 1.952062e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 437 + CD_Lyso_52 CD_Lyso_58 1 0.000000e+00 1.281275e-05 ; 0.391114 -1.281275e-05 0.000000e+00 3.002862e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 406 452 CD_Lyso_52 CG_Lyso_62 1 1.568499e-02 2.516399e-04 ; 0.502207 2.444157e-01 1.589297e-01 7.286750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 406 482 CD_Lyso_52 CD_Lyso_62 1 6.272789e-03 2.894150e-05 ; 0.408016 3.398914e-01 9.979127e-01 1.519350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 406 483 CD_Lyso_52 OE1_Lyso_62 1 1.360393e-03 1.361091e-06 ; 0.316255 3.399240e-01 9.985392e-01 1.220150e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 406 484 CD_Lyso_52 OE2_Lyso_62 1 1.360393e-03 1.361091e-06 ; 0.316255 3.399240e-01 9.985392e-01 1.220150e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 406 485 NE_Lyso_52 C_Lyso_52 1 0.000000e+00 9.935933e-06 ; 0.382914 -9.935933e-06 1.268194e-02 8.782964e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 411 NE_Lyso_52 O_Lyso_52 1 0.000000e+00 3.276764e-07 ; 0.288151 -3.276764e-07 2.902592e-03 2.063878e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 412 - NE_Lyso_52 N_Lyso_53 1 0.000000e+00 8.546708e-07 ; 0.312116 -8.546708e-07 7.762000e-05 1.556321e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 407 413 + NE_Lyso_52 N_Lyso_53 1 0.000000e+00 4.638569e-07 ; 0.296619 -4.638569e-07 7.762000e-05 1.556321e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 407 413 NE_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.112356e-06 ; 0.336561 -2.112356e-06 3.959577e-03 1.431387e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 414 + NE_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.061874e-06 ; 0.355408 -4.061874e-06 0.000000e+00 2.863000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 415 + NE_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.692911e-06 ; 0.330410 -1.692911e-06 0.000000e+00 3.211612e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 416 + NE_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.782570e-07 ; 0.302118 -5.782570e-07 0.000000e+00 5.504337e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 417 + NE_Lyso_52 ND2_Lyso_53 1 0.000000e+00 2.271942e-06 ; 0.338610 -2.271942e-06 0.000000e+00 5.572767e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 407 418 NE_Lyso_52 C_Lyso_53 1 1.118606e-03 4.159233e-06 ; 0.393601 7.521096e-02 1.666756e-02 3.920452e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 419 NE_Lyso_52 O_Lyso_53 1 6.806060e-04 1.565839e-06 ; 0.363336 7.395786e-02 5.671234e-02 1.366513e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 420 NE_Lyso_52 CA_Lyso_54 1 5.884082e-03 3.529974e-05 ; 0.426267 2.452031e-01 9.124201e-01 8.147787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 422 NE_Lyso_52 CB_Lyso_54 1 6.006626e-03 4.179930e-05 ; 0.436941 2.157904e-01 8.746137e-01 1.375504e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 423 - NE_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.052971e-07 ; 0.310573 -8.052971e-07 1.190047e-03 8.317352e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 407 424 + NE_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.859216e-07 ; 0.309943 -7.859216e-07 1.190047e-03 8.317352e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 407 424 NE_Lyso_52 CG2_Lyso_54 1 1.949118e-03 4.489263e-06 ; 0.363404 2.115637e-01 9.846064e-01 1.679696e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 425 + NE_Lyso_52 O_Lyso_54 1 0.000000e+00 5.612495e-07 ; 0.301367 -5.612495e-07 0.000000e+00 4.365320e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 407 427 + NE_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.787077e-06 ; 0.353339 -3.787077e-06 0.000000e+00 1.755585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 430 + NE_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.699581e-06 ; 0.330518 -1.699581e-06 0.000000e+00 3.317257e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 407 433 NE_Lyso_52 CA_Lyso_58 1 9.336958e-03 1.049160e-04 ; 0.473267 2.077348e-01 7.846274e-02 5.251750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 448 NE_Lyso_52 CB_Lyso_58 1 3.335302e-03 3.873636e-05 ; 0.475880 7.179458e-02 5.736075e-03 1.989000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 449 NE_Lyso_52 CG2_Lyso_58 1 2.995044e-03 1.982321e-05 ; 0.433306 1.131286e-01 1.270698e-02 3.526775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 451 - NE_Lyso_52 CB_Lyso_59 1 0.000000e+00 1.382859e-05 ; 0.393609 -1.382859e-05 6.500000e-06 2.772525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 407 457 NE_Lyso_52 CG2_Lyso_59 1 4.096844e-03 2.526050e-05 ; 0.428218 1.661105e-01 3.522167e-02 3.157225e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 407 459 NE_Lyso_52 CG_Lyso_62 1 9.071743e-03 6.235990e-05 ; 0.436049 3.299256e-01 8.237753e-01 1.546250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 407 482 NE_Lyso_52 CD_Lyso_62 1 1.169477e-03 1.005709e-06 ; 0.308376 3.399782e-01 9.995807e-01 6.305000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 407 483 NE_Lyso_52 OE1_Lyso_62 1 2.441409e-04 4.382703e-08 ; 0.237511 3.400000e-01 1.000000e+00 4.995000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 407 484 NE_Lyso_52 OE2_Lyso_62 1 2.441409e-04 4.382703e-08 ; 0.237511 3.400000e-01 1.000000e+00 4.995000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 407 485 - CZ_Lyso_52 C_Lyso_52 1 0.000000e+00 1.081854e-06 ; 0.318308 -1.081854e-06 9.276875e-04 8.665997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 411 - CZ_Lyso_52 N_Lyso_53 1 0.000000e+00 3.665281e-06 ; 0.352378 -3.665281e-06 3.825000e-07 4.432975e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 413 + CZ_Lyso_52 C_Lyso_52 1 0.000000e+00 9.069675e-07 ; 0.313665 -9.069675e-07 9.276875e-04 8.665997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 411 + CZ_Lyso_52 O_Lyso_52 1 0.000000e+00 9.934711e-07 ; 0.316055 -9.934711e-07 0.000000e+00 5.380460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 412 + CZ_Lyso_52 N_Lyso_53 1 0.000000e+00 1.767205e-06 ; 0.331594 -1.767205e-06 3.825000e-07 4.432975e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 413 CZ_Lyso_52 CA_Lyso_53 1 0.000000e+00 2.486656e-05 ; 0.413334 -2.486656e-05 9.331497e-03 7.902932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 414 + CZ_Lyso_52 CB_Lyso_53 1 0.000000e+00 7.102191e-06 ; 0.372348 -7.102191e-06 0.000000e+00 3.186047e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 415 + CZ_Lyso_52 CG_Lyso_53 1 0.000000e+00 2.802791e-06 ; 0.344587 -2.802791e-06 0.000000e+00 2.409528e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 416 + CZ_Lyso_52 OD1_Lyso_53 1 0.000000e+00 9.609312e-07 ; 0.315179 -9.609312e-07 0.000000e+00 4.159227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 417 + CZ_Lyso_52 ND2_Lyso_53 1 0.000000e+00 3.089710e-06 ; 0.347397 -3.089710e-06 0.000000e+00 4.980022e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 408 418 CZ_Lyso_52 C_Lyso_53 1 5.738000e-03 3.285676e-05 ; 0.422971 2.505166e-01 4.275505e-01 3.446890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 419 CZ_Lyso_52 O_Lyso_53 1 1.943150e-03 4.592840e-06 ; 0.364974 2.055282e-01 4.939216e-01 9.463782e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 420 CZ_Lyso_52 N_Lyso_54 1 4.785408e-03 2.191263e-05 ; 0.407502 2.612664e-01 2.197988e-01 3.187475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 408 421 @@ -30424,48 +33637,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_52 CG2_Lyso_54 1 1.300088e-03 2.044324e-06 ; 0.341007 2.066979e-01 9.995305e-01 1.872526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 425 CZ_Lyso_52 C_Lyso_54 1 5.967264e-03 3.312598e-05 ; 0.420790 2.687335e-01 2.537625e-01 9.732225e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 426 CZ_Lyso_52 O_Lyso_54 1 1.877220e-03 5.690336e-06 ; 0.380426 1.548219e-01 7.248025e-02 3.684487e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 427 - CZ_Lyso_52 CA_Lyso_57 1 0.000000e+00 1.621262e-05 ; 0.398861 -1.621262e-05 2.954875e-04 6.010850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 441 + CZ_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.388230e-05 ; 0.393736 -1.388230e-05 0.000000e+00 2.184807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 429 + CZ_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.825152e-06 ; 0.371116 -6.825152e-06 0.000000e+00 2.393175e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 430 + CZ_Lyso_52 CG_Lyso_55 1 0.000000e+00 2.764991e-06 ; 0.344198 -2.764991e-06 0.000000e+00 2.190785e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 431 + CZ_Lyso_52 OD1_Lyso_55 1 0.000000e+00 9.137127e-07 ; 0.313859 -9.137127e-07 0.000000e+00 2.862662e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 432 + CZ_Lyso_52 ND2_Lyso_55 1 0.000000e+00 3.105175e-06 ; 0.347542 -3.105175e-06 0.000000e+00 5.177847e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 408 433 + CZ_Lyso_52 CA_Lyso_56 1 0.000000e+00 6.517391e-06 ; 0.369692 -6.517391e-06 0.000000e+00 1.741465e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 437 CZ_Lyso_52 C_Lyso_57 1 6.815037e-03 4.264852e-05 ; 0.429279 2.722528e-01 2.715432e-01 2.454000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 445 CZ_Lyso_52 O_Lyso_57 1 2.042502e-03 3.126746e-06 ; 0.339486 3.335587e-01 8.834257e-01 1.047425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 408 446 CZ_Lyso_52 CA_Lyso_58 1 9.156203e-03 6.181781e-05 ; 0.434743 3.390449e-01 9.817901e-01 4.029975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 448 CZ_Lyso_52 CB_Lyso_58 1 1.515869e-02 1.829629e-04 ; 0.478943 3.139788e-01 6.060964e-01 6.963150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 449 CZ_Lyso_52 CG2_Lyso_58 1 8.158535e-03 5.586554e-05 ; 0.435768 2.978656e-01 4.445128e-01 8.670800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 451 - CZ_Lyso_52 CA_Lyso_59 1 0.000000e+00 1.333644e-05 ; 0.392422 -1.333644e-05 1.249335e-03 2.847975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 456 + CZ_Lyso_52 CD_Lyso_58 1 0.000000e+00 5.009128e-06 ; 0.361671 -5.009128e-06 0.000000e+00 2.131955e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 452 CZ_Lyso_52 CB_Lyso_59 1 6.003391e-03 8.758118e-05 ; 0.494313 1.028780e-01 1.043225e-02 7.328075e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 408 457 CZ_Lyso_52 CG2_Lyso_59 1 7.522999e-03 5.100085e-05 ; 0.435042 2.774244e-01 2.999558e-01 6.327575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 408 459 CZ_Lyso_52 CG_Lyso_62 1 1.045547e-02 1.138200e-04 ; 0.470774 2.401090e-01 1.462898e-01 6.921500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 408 482 CZ_Lyso_52 CD_Lyso_62 1 2.511337e-03 4.637363e-06 ; 0.350263 3.400000e-01 1.000000e+00 1.704100e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 408 483 CZ_Lyso_52 OE1_Lyso_62 1 1.105811e-03 8.991313e-07 ; 0.305509 3.400000e-01 1.000000e+00 1.298200e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 408 484 CZ_Lyso_52 OE2_Lyso_62 1 1.105811e-03 8.991313e-07 ; 0.305509 3.400000e-01 1.000000e+00 1.298200e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 408 485 - NH1_Lyso_52 C_Lyso_52 1 0.000000e+00 6.520900e-07 ; 0.305159 -6.520900e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 411 - NH1_Lyso_52 N_Lyso_53 1 0.000000e+00 9.485612e-07 ; 0.314839 -9.485612e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 413 + NH1_Lyso_52 C_Lyso_52 1 0.000000e+00 5.550628e-07 ; 0.301089 -5.550628e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 411 + NH1_Lyso_52 N_Lyso_53 1 0.000000e+00 5.799323e-07 ; 0.302191 -5.799323e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 413 NH1_Lyso_52 CA_Lyso_53 1 8.045426e-03 7.997391e-05 ; 0.463696 2.023437e-01 4.337304e-01 8.835660e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 414 + NH1_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.742062e-06 ; 0.352987 -3.742062e-06 0.000000e+00 1.620422e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 415 + NH1_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.584747e-06 ; 0.328597 -1.584747e-06 0.000000e+00 2.008825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 416 + NH1_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.260443e-07 ; 0.299745 -5.260443e-07 0.000000e+00 2.701415e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 417 + NH1_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.698626e-06 ; 0.330503 -1.698626e-06 0.000000e+00 3.303537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 409 418 NH1_Lyso_52 C_Lyso_53 1 2.268980e-03 4.619267e-06 ; 0.356006 2.786302e-01 9.397044e-01 4.410487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 419 NH1_Lyso_52 O_Lyso_53 1 4.241724e-04 1.836619e-07 ; 0.275051 2.449095e-01 9.549345e-01 8.575742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 420 NH1_Lyso_52 N_Lyso_54 1 2.925516e-03 6.532558e-06 ; 0.361532 3.275380e-01 7.867838e-01 9.088350e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 421 NH1_Lyso_52 CA_Lyso_54 1 7.666864e-04 5.883653e-07 ; 0.302579 2.497632e-01 9.994297e-01 8.175007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 422 NH1_Lyso_52 CB_Lyso_54 1 2.076056e-03 4.584919e-06 ; 0.360868 2.350101e-01 9.941254e-01 1.080111e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 423 - NH1_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.736660e-07 ; 0.312689 -8.736660e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 409 424 + NH1_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.870502e-07 ; 0.309980 -7.870502e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 409 424 NH1_Lyso_52 CG2_Lyso_54 1 1.429268e-03 2.454295e-06 ; 0.346047 2.080849e-01 9.911067e-01 1.807842e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 425 NH1_Lyso_52 C_Lyso_54 1 2.854747e-03 6.219763e-06 ; 0.360054 3.275680e-01 7.872387e-01 7.900075e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 426 NH1_Lyso_52 O_Lyso_54 1 1.311187e-03 1.465103e-06 ; 0.322132 2.933600e-01 5.261407e-01 1.859947e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 427 - NH1_Lyso_52 N_Lyso_55 1 0.000000e+00 1.103226e-06 ; 0.318827 -1.103226e-06 2.622525e-04 3.747050e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 428 - NH1_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.738168e-06 ; 0.370719 -6.738168e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 430 - NH1_Lyso_52 OD1_Lyso_55 1 0.000000e+00 6.862373e-07 ; 0.306459 -6.862373e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 432 + NH1_Lyso_52 CA_Lyso_55 1 0.000000e+00 7.757247e-06 ; 0.375096 -7.757247e-06 0.000000e+00 1.686522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 429 + NH1_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.812238e-06 ; 0.353534 -3.812238e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 430 + NH1_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.618336e-06 ; 0.329172 -1.618336e-06 0.000000e+00 2.323935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 431 + NH1_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.117865e-07 ; 0.299059 -5.117865e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 432 NH1_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.692708e-06 ; 0.330406 -1.692708e-06 1.822960e-03 4.073552e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 409 433 + NH1_Lyso_52 CA_Lyso_56 1 0.000000e+00 3.786569e-06 ; 0.353335 -3.786569e-06 0.000000e+00 1.753997e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 437 NH1_Lyso_52 CA_Lyso_57 1 1.224222e-02 1.284998e-04 ; 0.467922 2.915801e-01 3.938732e-01 1.104350e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 441 NH1_Lyso_52 CB_Lyso_57 1 3.887104e-03 4.500270e-05 ; 0.475629 8.393707e-02 8.808830e-03 1.751695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 442 - NH1_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 443 - NH1_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 444 NH1_Lyso_52 C_Lyso_57 1 2.589193e-03 4.994928e-06 ; 0.352826 3.355363e-01 9.176928e-01 2.959450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 445 NH1_Lyso_52 O_Lyso_57 1 3.843465e-04 1.087855e-07 ; 0.256237 3.394804e-01 9.900504e-01 4.025375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 446 NH1_Lyso_52 N_Lyso_58 1 3.405491e-03 9.046619e-06 ; 0.372150 3.204890e-01 6.869853e-01 1.277475e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 447 NH1_Lyso_52 CA_Lyso_58 1 1.357942e-03 1.356160e-06 ; 0.316159 3.399315e-01 9.986829e-01 5.964575e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 448 NH1_Lyso_52 CB_Lyso_58 1 4.102151e-03 1.247228e-05 ; 0.380618 3.373007e-01 9.924998e-01 1.506322e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 449 - NH1_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.407716e-06 ; 0.363986 -5.407716e-06 7.702500e-05 1.679082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 409 450 NH1_Lyso_52 CG2_Lyso_58 1 2.783242e-03 5.769341e-06 ; 0.357078 3.356724e-01 9.454091e-01 1.480522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 451 + NH1_Lyso_52 CD_Lyso_58 1 0.000000e+00 2.887464e-06 ; 0.345443 -2.887464e-06 0.000000e+00 2.034017e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 409 452 NH1_Lyso_52 C_Lyso_58 1 3.405409e-03 8.631356e-06 ; 0.369248 3.358919e-01 9.239929e-01 5.237000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 453 - NH1_Lyso_52 O_Lyso_58 1 0.000000e+00 6.217805e-07 ; 0.303951 -6.217805e-07 2.083925e-04 4.276750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 409 454 NH1_Lyso_52 N_Lyso_59 1 2.738778e-03 5.675049e-06 ; 0.357055 3.304335e-01 8.318657e-01 7.829250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 409 455 NH1_Lyso_52 CA_Lyso_59 1 1.115547e-02 1.032858e-04 ; 0.458239 3.012138e-01 4.740945e-01 4.295800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 456 NH1_Lyso_52 CB_Lyso_59 1 1.050384e-02 9.255573e-05 ; 0.454474 2.980114e-01 4.457618e-01 1.020080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 409 457 @@ -30474,35 +33695,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_52 CD_Lyso_62 1 1.047560e-03 8.068984e-07 ; 0.302766 3.400000e-01 1.000000e+00 2.775525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 409 483 NH1_Lyso_52 OE1_Lyso_62 1 2.219480e-04 3.622133e-08 ; 0.233768 3.399992e-01 9.999845e-01 2.590275e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 409 484 NH1_Lyso_52 OE2_Lyso_62 1 2.219480e-04 3.622133e-08 ; 0.233768 3.399992e-01 9.999845e-01 2.590275e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 409 485 - NH2_Lyso_52 C_Lyso_52 1 0.000000e+00 6.520900e-07 ; 0.305159 -6.520900e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 411 - NH2_Lyso_52 N_Lyso_53 1 0.000000e+00 9.485612e-07 ; 0.314839 -9.485612e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 413 + NH2_Lyso_52 C_Lyso_52 1 0.000000e+00 5.550628e-07 ; 0.301089 -5.550628e-07 9.458650e-04 6.824090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 411 + NH2_Lyso_52 N_Lyso_53 1 0.000000e+00 5.799323e-07 ; 0.302191 -5.799323e-07 9.162000e-05 5.896505e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 413 NH2_Lyso_52 CA_Lyso_53 1 8.045426e-03 7.997391e-05 ; 0.463696 2.023437e-01 4.337304e-01 8.835660e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 414 + NH2_Lyso_52 CB_Lyso_53 1 0.000000e+00 3.742062e-06 ; 0.352987 -3.742062e-06 0.000000e+00 1.620422e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 415 + NH2_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.584747e-06 ; 0.328597 -1.584747e-06 0.000000e+00 2.008825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 416 + NH2_Lyso_52 OD1_Lyso_53 1 0.000000e+00 5.260443e-07 ; 0.299745 -5.260443e-07 0.000000e+00 2.701415e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 417 + NH2_Lyso_52 ND2_Lyso_53 1 0.000000e+00 1.698626e-06 ; 0.330503 -1.698626e-06 0.000000e+00 3.303537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 410 418 NH2_Lyso_52 C_Lyso_53 1 2.268980e-03 4.619267e-06 ; 0.356006 2.786302e-01 9.397044e-01 4.410487e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 419 NH2_Lyso_52 O_Lyso_53 1 4.241724e-04 1.836619e-07 ; 0.275051 2.449095e-01 9.549345e-01 8.575742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 420 NH2_Lyso_52 N_Lyso_54 1 2.925516e-03 6.532558e-06 ; 0.361532 3.275380e-01 7.867838e-01 9.088350e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 421 NH2_Lyso_52 CA_Lyso_54 1 7.666864e-04 5.883653e-07 ; 0.302579 2.497632e-01 9.994297e-01 8.175007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 422 NH2_Lyso_52 CB_Lyso_54 1 2.076056e-03 4.584919e-06 ; 0.360868 2.350101e-01 9.941254e-01 1.080111e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 423 - NH2_Lyso_52 OG1_Lyso_54 1 0.000000e+00 8.736660e-07 ; 0.312689 -8.736660e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 410 424 + NH2_Lyso_52 OG1_Lyso_54 1 0.000000e+00 7.870502e-07 ; 0.309980 -7.870502e-07 6.127675e-04 4.914142e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 410 424 NH2_Lyso_52 CG2_Lyso_54 1 1.429268e-03 2.454295e-06 ; 0.346047 2.080849e-01 9.911067e-01 1.807842e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 425 NH2_Lyso_52 C_Lyso_54 1 2.854747e-03 6.219763e-06 ; 0.360054 3.275680e-01 7.872387e-01 7.900075e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 426 NH2_Lyso_52 O_Lyso_54 1 1.311187e-03 1.465103e-06 ; 0.322132 2.933600e-01 5.261407e-01 1.859947e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 427 - NH2_Lyso_52 N_Lyso_55 1 0.000000e+00 1.103226e-06 ; 0.318827 -1.103226e-06 2.622525e-04 3.747050e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 428 - NH2_Lyso_52 CB_Lyso_55 1 0.000000e+00 6.738168e-06 ; 0.370719 -6.738168e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 430 - NH2_Lyso_52 OD1_Lyso_55 1 0.000000e+00 6.862373e-07 ; 0.306459 -6.862373e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 432 + NH2_Lyso_52 CA_Lyso_55 1 0.000000e+00 7.757247e-06 ; 0.375096 -7.757247e-06 0.000000e+00 1.686522e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 429 + NH2_Lyso_52 CB_Lyso_55 1 0.000000e+00 3.812238e-06 ; 0.353534 -3.812238e-06 7.890000e-06 1.835985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 430 + NH2_Lyso_52 CG_Lyso_55 1 0.000000e+00 1.618336e-06 ; 0.329172 -1.618336e-06 0.000000e+00 2.323935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 431 + NH2_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.117865e-07 ; 0.299059 -5.117865e-07 1.336075e-04 2.224235e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 432 NH2_Lyso_52 ND2_Lyso_55 1 0.000000e+00 1.692708e-06 ; 0.330406 -1.692708e-06 1.822960e-03 4.073552e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 410 433 + NH2_Lyso_52 CA_Lyso_56 1 0.000000e+00 3.786569e-06 ; 0.353335 -3.786569e-06 0.000000e+00 1.753997e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 437 NH2_Lyso_52 CA_Lyso_57 1 1.224222e-02 1.284998e-04 ; 0.467922 2.915801e-01 3.938732e-01 1.104350e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 441 NH2_Lyso_52 CB_Lyso_57 1 3.887104e-03 4.500270e-05 ; 0.475629 8.393707e-02 8.808830e-03 1.751695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 442 - NH2_Lyso_52 CG1_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 443 - NH2_Lyso_52 CG2_Lyso_57 1 0.000000e+00 3.168549e-06 ; 0.348128 -3.168549e-06 5.811500e-04 1.603937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 444 NH2_Lyso_52 C_Lyso_57 1 2.589193e-03 4.994928e-06 ; 0.352826 3.355363e-01 9.176928e-01 2.959450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 445 NH2_Lyso_52 O_Lyso_57 1 3.843465e-04 1.087855e-07 ; 0.256237 3.394804e-01 9.900504e-01 4.025375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 446 NH2_Lyso_52 N_Lyso_58 1 3.405491e-03 9.046619e-06 ; 0.372150 3.204890e-01 6.869853e-01 1.277475e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 447 NH2_Lyso_52 CA_Lyso_58 1 1.357942e-03 1.356160e-06 ; 0.316159 3.399315e-01 9.986829e-01 5.964575e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 448 NH2_Lyso_52 CB_Lyso_58 1 4.102151e-03 1.247228e-05 ; 0.380618 3.373007e-01 9.924998e-01 1.506322e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 449 - NH2_Lyso_52 CG1_Lyso_58 1 0.000000e+00 5.407716e-06 ; 0.363986 -5.407716e-06 7.702500e-05 1.679082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 410 450 NH2_Lyso_52 CG2_Lyso_58 1 2.783242e-03 5.769341e-06 ; 0.357078 3.356724e-01 9.454091e-01 1.480522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 451 + NH2_Lyso_52 CD_Lyso_58 1 0.000000e+00 2.887464e-06 ; 0.345443 -2.887464e-06 0.000000e+00 2.034017e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 410 452 NH2_Lyso_52 C_Lyso_58 1 3.405409e-03 8.631356e-06 ; 0.369248 3.358919e-01 9.239929e-01 5.237000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 410 453 - NH2_Lyso_52 O_Lyso_58 1 0.000000e+00 6.217805e-07 ; 0.303951 -6.217805e-07 2.083925e-04 4.276750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 410 454 NH2_Lyso_52 N_Lyso_59 1 2.738778e-03 5.675049e-06 ; 0.357055 3.304335e-01 8.318657e-01 7.829250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 410 455 NH2_Lyso_52 CA_Lyso_59 1 1.115547e-02 1.032858e-04 ; 0.458239 3.012138e-01 4.740945e-01 4.295800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 456 NH2_Lyso_52 CB_Lyso_59 1 1.050384e-02 9.255573e-05 ; 0.454474 2.980114e-01 4.457618e-01 1.020080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 410 457 @@ -30520,6 +33744,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_52 CB_Lyso_54 1 0.000000e+00 1.087093e-05 ; 0.385794 -1.087093e-05 9.996691e-01 2.726410e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 411 423 C_Lyso_52 OG1_Lyso_54 1 0.000000e+00 2.914095e-06 ; 0.345707 -2.914095e-06 8.529702e-03 5.018565e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 411 424 C_Lyso_52 CG2_Lyso_54 1 1.412694e-03 4.858929e-06 ; 0.388522 1.026823e-01 9.974280e-01 1.382829e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 411 425 + C_Lyso_52 C_Lyso_54 1 0.000000e+00 1.287694e-06 ; 0.322962 -1.287694e-06 0.000000e+00 2.302401e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 411 426 + C_Lyso_52 O_Lyso_54 1 0.000000e+00 4.897567e-07 ; 0.297965 -4.897567e-07 0.000000e+00 2.163486e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 411 427 + C_Lyso_52 N_Lyso_55 1 0.000000e+00 1.715505e-06 ; 0.330775 -1.715505e-06 0.000000e+00 3.542340e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 411 428 + C_Lyso_52 CA_Lyso_55 1 0.000000e+00 1.517203e-05 ; 0.396662 -1.517203e-05 0.000000e+00 4.170483e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 411 429 + C_Lyso_52 CB_Lyso_55 1 0.000000e+00 7.115470e-06 ; 0.372406 -7.115470e-06 0.000000e+00 3.230047e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 411 430 + C_Lyso_52 ND2_Lyso_55 1 0.000000e+00 2.782281e-06 ; 0.344376 -2.782281e-06 0.000000e+00 2.295730e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 411 433 O_Lyso_52 O_Lyso_52 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 412 O_Lyso_52 CB_Lyso_53 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999979e-01 9.999646e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 412 415 O_Lyso_52 CG_Lyso_53 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 6.799059e-02 4.026690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 416 @@ -30532,9 +33762,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_52 CB_Lyso_54 1 0.000000e+00 3.130937e-06 ; 0.347781 -3.130937e-06 1.000000e+00 2.634961e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 412 423 O_Lyso_52 OG1_Lyso_54 1 0.000000e+00 1.181884e-06 ; 0.320662 -1.181884e-06 1.046634e-01 7.957936e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 412 424 O_Lyso_52 CG2_Lyso_54 1 2.981856e-04 2.438996e-07 ; 0.305812 9.113860e-02 9.974938e-01 1.726901e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 412 425 - O_Lyso_52 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 427 - O_Lyso_52 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 432 - O_Lyso_52 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 435 + O_Lyso_52 C_Lyso_54 1 0.000000e+00 3.718744e-07 ; 0.291206 -3.718744e-07 0.000000e+00 1.266916e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 426 + O_Lyso_52 O_Lyso_54 1 0.000000e+00 8.248265e-06 ; 0.377019 -8.248265e-06 0.000000e+00 4.986453e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 427 + O_Lyso_52 N_Lyso_55 1 0.000000e+00 5.305783e-07 ; 0.299959 -5.305783e-07 0.000000e+00 2.873650e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 412 428 + O_Lyso_52 CA_Lyso_55 1 0.000000e+00 4.917830e-06 ; 0.361117 -4.917830e-06 0.000000e+00 4.802917e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 412 429 + O_Lyso_52 CB_Lyso_55 1 0.000000e+00 2.362492e-06 ; 0.339715 -2.362492e-06 0.000000e+00 4.441680e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 412 430 + O_Lyso_52 CG_Lyso_55 1 0.000000e+00 8.529491e-07 ; 0.312064 -8.529491e-07 0.000000e+00 1.770055e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 412 431 + O_Lyso_52 OD1_Lyso_55 1 0.000000e+00 5.921122e-06 ; 0.366747 -5.921122e-06 0.000000e+00 9.439225e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 432 + O_Lyso_52 ND2_Lyso_55 1 0.000000e+00 9.289012e-07 ; 0.314290 -9.289012e-07 0.000000e+00 3.239235e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 412 433 + O_Lyso_52 O_Lyso_55 1 0.000000e+00 3.475253e-06 ; 0.350818 -3.475253e-06 0.000000e+00 4.062107e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 412 435 O_Lyso_52 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 439 O_Lyso_52 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 446 O_Lyso_52 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 412 454 @@ -30681,46 +33917,89 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_53 ND2_Lyso_53 1 0.000000e+00 7.071051e-06 ; 0.372212 -7.071051e-06 6.277047e-01 8.857286e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 413 418 N_Lyso_53 CA_Lyso_54 1 0.000000e+00 8.606939e-06 ; 0.378359 -8.606939e-06 1.000000e+00 9.999611e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 422 N_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.646595e-05 ; 0.399376 -1.646595e-05 6.123930e-01 2.921077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 423 - N_Lyso_53 OG1_Lyso_54 1 0.000000e+00 4.971896e-07 ; 0.298339 -4.971896e-07 3.903575e-04 2.963947e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 413 424 + N_Lyso_53 OG1_Lyso_54 1 0.000000e+00 3.648944e-07 ; 0.290746 -3.648944e-07 3.903575e-04 2.963947e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 413 424 N_Lyso_53 CG2_Lyso_54 1 1.890817e-03 1.227988e-05 ; 0.431941 7.278553e-02 3.534705e-01 8.711372e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 413 425 + N_Lyso_53 C_Lyso_54 1 0.000000e+00 8.206627e-07 ; 0.311062 -8.206627e-07 0.000000e+00 3.481416e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 413 426 + N_Lyso_53 O_Lyso_54 1 0.000000e+00 2.294158e-07 ; 0.279717 -2.294158e-07 0.000000e+00 1.678968e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 413 427 + N_Lyso_53 N_Lyso_55 1 0.000000e+00 1.055390e-06 ; 0.317652 -1.055390e-06 0.000000e+00 5.536770e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 413 428 + N_Lyso_53 CA_Lyso_55 1 0.000000e+00 8.412252e-06 ; 0.377638 -8.412252e-06 0.000000e+00 2.969502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 413 429 CA_Lyso_53 CB_Lyso_54 1 0.000000e+00 6.642269e-05 ; 0.448600 -6.642269e-05 9.999831e-01 9.999990e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 423 CA_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.296765e-05 ; 0.391506 -1.296765e-05 8.394980e-01 7.607422e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 414 424 CA_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.101799e-05 ; 0.407583 -2.101799e-05 9.977901e-01 7.287233e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 425 CA_Lyso_53 C_Lyso_54 1 0.000000e+00 1.817012e-05 ; 0.402667 -1.817012e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 426 - CA_Lyso_53 O_Lyso_54 1 0.000000e+00 6.194584e-06 ; 0.368130 -6.194584e-06 1.513750e-04 7.226898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 427 + CA_Lyso_53 O_Lyso_54 1 0.000000e+00 4.764110e-06 ; 0.360162 -4.764110e-06 1.513750e-04 7.226898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 427 CA_Lyso_53 N_Lyso_55 1 0.000000e+00 8.819589e-06 ; 0.379129 -8.819589e-06 1.000000e+00 5.066680e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 414 428 CA_Lyso_53 CA_Lyso_55 1 0.000000e+00 7.460114e-05 ; 0.452962 -7.460114e-05 9.918481e-01 5.040578e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 429 CA_Lyso_53 CB_Lyso_55 1 0.000000e+00 7.019181e-05 ; 0.450668 -7.019181e-05 1.474211e-01 1.684684e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 414 430 CA_Lyso_53 CG_Lyso_55 1 3.419121e-03 4.030452e-05 ; 0.477060 7.251290e-02 1.856260e-01 4.598864e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 431 CA_Lyso_53 OD1_Lyso_55 1 0.000000e+00 1.234996e-05 ; 0.389917 -1.234996e-05 6.465828e-02 4.015757e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 432 CA_Lyso_53 ND2_Lyso_55 1 2.163909e-03 1.562485e-05 ; 0.439639 7.492078e-02 2.711210e-01 6.412868e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 414 433 + CA_Lyso_53 C_Lyso_55 1 0.000000e+00 7.550208e-06 ; 0.374251 -7.550208e-06 0.000000e+00 3.958131e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 434 + CA_Lyso_53 O_Lyso_55 1 0.000000e+00 2.755880e-06 ; 0.344103 -2.755880e-06 0.000000e+00 4.108133e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 435 + CA_Lyso_53 N_Lyso_56 1 0.000000e+00 4.031350e-06 ; 0.355185 -4.031350e-06 0.000000e+00 1.942116e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 414 436 + CA_Lyso_53 CA_Lyso_56 1 0.000000e+00 1.948442e-05 ; 0.405018 -1.948442e-05 0.000000e+00 2.736346e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 414 437 + CA_Lyso_53 C_Lyso_56 1 0.000000e+00 1.324596e-05 ; 0.392199 -1.324596e-05 0.000000e+00 1.588120e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 414 438 + CA_Lyso_53 O_Lyso_56 1 0.000000e+00 4.480969e-06 ; 0.358328 -4.480969e-06 0.000000e+00 2.413527e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 414 439 + CA_Lyso_53 CB_Lyso_57 1 0.000000e+00 7.315700e-05 ; 0.452225 -7.315700e-05 0.000000e+00 3.076730e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 414 442 + CA_Lyso_53 CG1_Lyso_57 1 0.000000e+00 2.607044e-05 ; 0.414966 -2.607044e-05 0.000000e+00 2.740485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 443 + CA_Lyso_53 CG2_Lyso_57 1 0.000000e+00 2.607044e-05 ; 0.414966 -2.607044e-05 0.000000e+00 2.740485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 444 + CA_Lyso_53 CD_Lyso_58 1 0.000000e+00 2.637021e-05 ; 0.415361 -2.637021e-05 0.000000e+00 2.976522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 414 452 CB_Lyso_53 CA_Lyso_54 1 0.000000e+00 6.108057e-05 ; 0.445477 -6.108057e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 422 CB_Lyso_53 CB_Lyso_54 1 0.000000e+00 1.304748e-04 ; 0.474563 -1.304748e-04 5.367065e-01 8.844313e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 423 - CB_Lyso_53 CG2_Lyso_54 1 0.000000e+00 1.265105e-05 ; 0.390700 -1.265105e-05 2.487550e-04 1.121844e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 425 + CB_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.818361e-06 ; 0.332384 -1.818361e-06 0.000000e+00 4.748928e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 415 424 + CB_Lyso_53 CG2_Lyso_54 1 0.000000e+00 9.558188e-06 ; 0.381679 -9.558188e-06 2.487550e-04 1.121844e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 425 CB_Lyso_53 C_Lyso_54 1 0.000000e+00 3.824834e-05 ; 0.428434 -3.824834e-05 2.385344e-01 6.983979e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 426 + CB_Lyso_53 O_Lyso_54 1 0.000000e+00 2.028765e-06 ; 0.335431 -2.028765e-06 0.000000e+00 3.064773e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 427 CB_Lyso_53 N_Lyso_55 1 0.000000e+00 1.851440e-05 ; 0.403298 -1.851440e-05 3.098246e-01 1.590985e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 415 428 CB_Lyso_53 CA_Lyso_55 1 0.000000e+00 1.194721e-04 ; 0.471092 -1.194721e-04 2.820000e-01 1.999583e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 429 CB_Lyso_53 CB_Lyso_55 1 0.000000e+00 1.552782e-04 ; 0.481496 -1.552782e-04 2.461595e-02 1.126327e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 430 CB_Lyso_53 CG_Lyso_55 1 2.197856e-03 1.719363e-05 ; 0.445548 7.023778e-02 1.797855e-01 4.653498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 431 CB_Lyso_53 OD1_Lyso_55 1 0.000000e+00 3.357984e-05 ; 0.423812 -3.357984e-05 1.077145e-01 4.005118e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 432 CB_Lyso_53 ND2_Lyso_55 1 1.311147e-03 4.941393e-06 ; 0.394487 8.697479e-02 3.023304e-01 5.670690e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 415 433 + CB_Lyso_53 C_Lyso_55 1 0.000000e+00 4.355490e-06 ; 0.357481 -4.355490e-06 0.000000e+00 4.350208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 434 + CB_Lyso_53 O_Lyso_55 1 0.000000e+00 3.558354e-06 ; 0.351510 -3.558354e-06 0.000000e+00 4.726872e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 435 + CB_Lyso_53 N_Lyso_56 1 0.000000e+00 3.270325e-06 ; 0.349046 -3.270325e-06 0.000000e+00 2.040855e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 415 436 + CB_Lyso_53 CA_Lyso_56 1 0.000000e+00 1.749472e-05 ; 0.401398 -1.749472e-05 0.000000e+00 3.384793e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 437 + CB_Lyso_53 C_Lyso_56 1 0.000000e+00 2.234631e-06 ; 0.338143 -2.234631e-06 0.000000e+00 6.081827e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 415 438 + CB_Lyso_53 O_Lyso_56 1 0.000000e+00 2.365797e-06 ; 0.339754 -2.365797e-06 0.000000e+00 4.489585e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 415 439 + CB_Lyso_53 CA_Lyso_57 1 0.000000e+00 3.621603e-05 ; 0.426490 -3.621603e-05 0.000000e+00 3.563027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 441 + CB_Lyso_53 CB_Lyso_57 1 0.000000e+00 3.719462e-05 ; 0.427438 -3.719462e-05 0.000000e+00 4.357322e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 442 + CB_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.331241e-05 ; 0.392363 -1.331241e-05 0.000000e+00 3.988197e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 443 + CB_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.331241e-05 ; 0.392363 -1.331241e-05 0.000000e+00 3.988197e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 444 + CB_Lyso_53 CB_Lyso_58 1 0.000000e+00 3.191768e-05 ; 0.422023 -3.191768e-05 0.000000e+00 1.472042e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 415 449 + CB_Lyso_53 CG1_Lyso_58 1 0.000000e+00 1.624846e-05 ; 0.398934 -1.624846e-05 0.000000e+00 2.030580e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 415 450 + CB_Lyso_53 CG2_Lyso_58 1 0.000000e+00 1.166334e-05 ; 0.388063 -1.166334e-05 0.000000e+00 1.563260e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 451 + CB_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.306678e-05 ; 0.391755 -1.306678e-05 0.000000e+00 3.468900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 415 452 CG_Lyso_53 O_Lyso_53 1 0.000000e+00 8.223947e-07 ; 0.311117 -8.223947e-07 9.148518e-01 6.856754e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 420 CG_Lyso_53 N_Lyso_54 1 0.000000e+00 3.148769e-06 ; 0.347946 -3.148769e-06 8.099448e-01 7.889259e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 421 CG_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.691755e-05 ; 0.400278 -1.691755e-05 7.224358e-01 4.154446e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 422 CG_Lyso_53 CB_Lyso_54 1 0.000000e+00 7.623922e-06 ; 0.374554 -7.623922e-06 4.891635e-03 1.153480e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 423 + CG_Lyso_53 OG1_Lyso_54 1 0.000000e+00 6.144522e-07 ; 0.303651 -6.144522e-07 0.000000e+00 1.747609e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 416 424 + CG_Lyso_53 CG2_Lyso_54 1 0.000000e+00 3.260493e-06 ; 0.348958 -3.260493e-06 0.000000e+00 2.595993e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 425 CG_Lyso_53 C_Lyso_54 1 0.000000e+00 4.347125e-06 ; 0.357424 -4.347125e-06 2.517351e-01 1.483903e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 426 + CG_Lyso_53 O_Lyso_54 1 0.000000e+00 8.615251e-07 ; 0.312324 -8.615251e-07 0.000000e+00 1.275761e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 427 CG_Lyso_53 N_Lyso_55 1 1.546241e-03 3.855261e-06 ; 0.368239 1.550388e-01 5.255810e-01 2.660634e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 428 CG_Lyso_53 CA_Lyso_55 1 4.308573e-03 3.492289e-05 ; 0.448191 1.328913e-01 5.836529e-01 4.524655e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 429 CG_Lyso_53 CB_Lyso_55 1 3.106537e-03 2.063608e-05 ; 0.433569 1.169138e-01 3.362741e-01 3.545258e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 416 430 CG_Lyso_53 CG_Lyso_55 1 1.615886e-03 3.544240e-06 ; 0.360456 1.841783e-01 3.881516e-01 1.121576e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 431 CG_Lyso_53 OD1_Lyso_55 1 6.346642e-04 6.165212e-07 ; 0.314703 1.633353e-01 3.331471e-01 1.437632e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 432 CG_Lyso_53 ND2_Lyso_55 1 6.669883e-04 7.558580e-07 ; 0.322889 1.471418e-01 3.688546e-01 2.173677e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 416 433 + CG_Lyso_53 C_Lyso_55 1 0.000000e+00 8.583409e-07 ; 0.312228 -8.583409e-07 0.000000e+00 6.550512e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 416 434 + CG_Lyso_53 O_Lyso_55 1 0.000000e+00 6.795766e-07 ; 0.306210 -6.795766e-07 0.000000e+00 1.186669e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 416 435 + CG_Lyso_53 N_Lyso_56 1 0.000000e+00 1.769749e-06 ; 0.331634 -1.769749e-06 0.000000e+00 4.482155e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 416 436 + CG_Lyso_53 CA_Lyso_56 1 0.000000e+00 4.342595e-06 ; 0.357393 -4.342595e-06 0.000000e+00 1.212655e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 416 437 + CG_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.371385e-05 ; 0.393336 -1.371385e-05 0.000000e+00 2.007905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 416 442 + CG_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.018747e-06 ; 0.361729 -5.018747e-06 0.000000e+00 2.160535e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 443 + CG_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.018747e-06 ; 0.361729 -5.018747e-06 0.000000e+00 2.160535e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 444 + CG_Lyso_53 CD_Lyso_58 1 0.000000e+00 5.125227e-06 ; 0.362362 -5.125227e-06 0.000000e+00 2.503675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 416 452 OD1_Lyso_53 OD1_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 417 OD1_Lyso_53 C_Lyso_53 1 0.000000e+00 3.333679e-07 ; 0.288565 -3.333679e-07 8.673559e-01 6.571109e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 419 OD1_Lyso_53 O_Lyso_53 1 0.000000e+00 1.941220e-06 ; 0.334200 -1.941220e-06 7.863659e-01 5.202621e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 420 OD1_Lyso_53 N_Lyso_54 1 0.000000e+00 9.110054e-07 ; 0.313781 -9.110054e-07 5.979634e-01 2.527751e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 421 OD1_Lyso_53 CA_Lyso_54 1 0.000000e+00 4.163399e-06 ; 0.356140 -4.163399e-06 5.523915e-01 2.090831e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 422 OD1_Lyso_53 CB_Lyso_54 1 0.000000e+00 3.238071e-05 ; 0.422530 -3.238071e-05 3.180735e-02 6.842140e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 423 + OD1_Lyso_53 OG1_Lyso_54 1 0.000000e+00 4.012712e-07 ; 0.293058 -4.012712e-07 0.000000e+00 2.214886e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 417 424 + OD1_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.099923e-06 ; 0.336396 -2.099923e-06 0.000000e+00 2.168964e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 425 OD1_Lyso_53 C_Lyso_54 1 6.469321e-04 1.363250e-06 ; 0.358058 7.675060e-02 3.359133e-01 7.670516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 426 OD1_Lyso_53 O_Lyso_54 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.713795e-02 2.033573e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 427 OD1_Lyso_53 N_Lyso_55 1 3.035088e-04 1.377163e-07 ; 0.277206 1.672235e-01 5.083912e-01 2.035709e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 428 @@ -30729,9 +34008,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_53 CG_Lyso_55 1 6.225890e-04 5.281513e-07 ; 0.307675 1.834782e-01 3.834502e-01 1.123018e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 431 OD1_Lyso_53 OD1_Lyso_55 1 2.320977e-04 1.015885e-07 ; 0.275547 1.325675e-01 4.772282e-01 3.722742e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 432 OD1_Lyso_53 ND2_Lyso_55 1 1.892608e-04 5.740383e-08 ; 0.259207 1.559985e-01 3.285510e-01 1.632779e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 417 433 - OD1_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 435 - OD1_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 439 + OD1_Lyso_53 C_Lyso_55 1 0.000000e+00 4.190482e-07 ; 0.294118 -4.190482e-07 0.000000e+00 6.191522e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 417 434 + OD1_Lyso_53 O_Lyso_55 1 0.000000e+00 1.011437e-05 ; 0.383482 -1.011437e-05 0.000000e+00 2.509571e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 435 + OD1_Lyso_53 N_Lyso_56 1 0.000000e+00 5.639349e-07 ; 0.301487 -5.639349e-07 0.000000e+00 4.528080e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 417 436 + OD1_Lyso_53 CA_Lyso_56 1 0.000000e+00 3.198368e-06 ; 0.348399 -3.198368e-06 0.000000e+00 7.112735e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 417 437 + OD1_Lyso_53 O_Lyso_56 1 0.000000e+00 3.472220e-06 ; 0.350793 -3.472220e-06 0.000000e+00 4.035325e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 417 439 + OD1_Lyso_53 CB_Lyso_57 1 0.000000e+00 4.390719e-06 ; 0.357721 -4.390719e-06 0.000000e+00 2.093692e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 417 442 + OD1_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.521425e-06 ; 0.327482 -1.521425e-06 0.000000e+00 1.554407e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 443 + OD1_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.521425e-06 ; 0.327482 -1.521425e-06 0.000000e+00 1.554407e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 444 OD1_Lyso_53 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 446 + OD1_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.610139e-06 ; 0.329032 -1.610139e-06 0.000000e+00 2.286470e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 417 452 OD1_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 454 OD1_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 461 OD1_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 417 470 @@ -30877,15 +34163,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_53 N_Lyso_54 1 0.000000e+00 3.028403e-06 ; 0.346818 -3.028403e-06 3.127142e-01 3.588417e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 421 ND2_Lyso_53 CA_Lyso_54 1 0.000000e+00 1.690700e-05 ; 0.400257 -1.690700e-05 2.877760e-01 2.596322e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 422 ND2_Lyso_53 CB_Lyso_54 1 0.000000e+00 8.530995e-05 ; 0.458054 -8.530995e-05 3.237874e-02 8.225607e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 423 + ND2_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.447175e-06 ; 0.326119 -1.447175e-06 0.000000e+00 2.008148e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 418 424 + ND2_Lyso_53 CG2_Lyso_54 1 0.000000e+00 5.397525e-06 ; 0.363929 -5.397525e-06 0.000000e+00 2.412296e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 425 ND2_Lyso_53 C_Lyso_54 1 0.000000e+00 6.017019e-06 ; 0.367239 -6.017019e-06 1.348453e-01 1.063064e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 426 - ND2_Lyso_53 O_Lyso_54 1 0.000000e+00 2.745894e-06 ; 0.343999 -2.745894e-06 5.091000e-05 1.080648e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 427 + ND2_Lyso_53 O_Lyso_54 1 0.000000e+00 2.323555e-06 ; 0.339244 -2.323555e-06 5.091000e-05 1.080648e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 427 ND2_Lyso_53 N_Lyso_55 1 5.352387e-04 6.281453e-07 ; 0.324777 1.140184e-01 2.450467e-01 2.731495e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 428 ND2_Lyso_53 CA_Lyso_55 1 1.715633e-03 8.136330e-06 ; 0.409890 9.043995e-02 3.675452e-01 6.449211e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 429 ND2_Lyso_53 CB_Lyso_55 1 1.817462e-03 8.258916e-06 ; 0.406983 9.998792e-02 3.146638e-01 4.594630e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 430 ND2_Lyso_53 CG_Lyso_55 1 5.699153e-04 5.747911e-07 ; 0.316677 1.412702e-01 3.738153e-01 2.466414e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 431 ND2_Lyso_53 OD1_Lyso_55 1 1.598854e-04 4.434505e-08 ; 0.255372 1.441162e-01 3.356519e-01 2.096594e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 432 ND2_Lyso_53 ND2_Lyso_55 1 3.401492e-04 2.207865e-07 ; 0.294250 1.310106e-01 3.803536e-01 3.057285e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 418 433 - ND2_Lyso_53 C_Lyso_55 1 0.000000e+00 2.643096e-06 ; 0.342907 -2.643096e-06 3.210000e-04 1.136835e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 434 + ND2_Lyso_53 C_Lyso_55 1 0.000000e+00 2.046974e-06 ; 0.335680 -2.046974e-06 3.210000e-04 1.136835e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 434 + ND2_Lyso_53 O_Lyso_55 1 0.000000e+00 2.691869e-06 ; 0.343430 -2.691869e-06 0.000000e+00 1.484914e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 435 + ND2_Lyso_53 N_Lyso_56 1 0.000000e+00 2.644954e-06 ; 0.342927 -2.644954e-06 0.000000e+00 5.803817e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 418 436 + ND2_Lyso_53 CA_Lyso_56 1 0.000000e+00 9.274226e-06 ; 0.380721 -9.274226e-06 0.000000e+00 1.382425e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 437 + ND2_Lyso_53 C_Lyso_56 1 0.000000e+00 2.816394e-06 ; 0.344726 -2.816394e-06 0.000000e+00 2.501720e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 418 438 + ND2_Lyso_53 O_Lyso_56 1 0.000000e+00 8.835240e-07 ; 0.312981 -8.835240e-07 0.000000e+00 2.261800e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 418 439 + ND2_Lyso_53 CA_Lyso_57 1 0.000000e+00 1.414431e-05 ; 0.394350 -1.414431e-05 0.000000e+00 2.499685e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 441 + ND2_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.489289e-05 ; 0.396048 -1.489289e-05 0.000000e+00 3.638530e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 442 + ND2_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.350673e-06 ; 0.363664 -5.350673e-06 0.000000e+00 3.432527e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 443 + ND2_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.350673e-06 ; 0.363664 -5.350673e-06 0.000000e+00 3.432527e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 444 + ND2_Lyso_53 CB_Lyso_58 1 0.000000e+00 1.384493e-05 ; 0.393648 -1.384493e-05 0.000000e+00 2.151202e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 449 + ND2_Lyso_53 CG1_Lyso_58 1 0.000000e+00 6.943943e-06 ; 0.371650 -6.943943e-06 0.000000e+00 2.714640e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 418 450 + ND2_Lyso_53 CG2_Lyso_58 1 0.000000e+00 5.049198e-06 ; 0.361911 -5.049198e-06 0.000000e+00 2.260897e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 451 + ND2_Lyso_53 CD_Lyso_58 1 0.000000e+00 5.487107e-06 ; 0.364428 -5.487107e-06 0.000000e+00 4.146455e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 452 + ND2_Lyso_53 CB_Lyso_59 1 0.000000e+00 1.330816e-05 ; 0.392353 -1.330816e-05 0.000000e+00 1.643507e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 418 457 + ND2_Lyso_53 CG2_Lyso_59 1 0.000000e+00 4.814038e-06 ; 0.360476 -4.814038e-06 0.000000e+00 1.632432e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 418 459 C_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.088273e-05 ; 0.385829 -1.088273e-05 9.966837e-01 8.427226e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 419 424 C_Lyso_53 CG2_Lyso_54 1 0.000000e+00 5.335284e-06 ; 0.363577 -5.335284e-06 1.000000e+00 9.882498e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 425 C_Lyso_53 O_Lyso_54 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.150550e-01 9.285394e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 427 @@ -30895,9 +34198,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_53 CG_Lyso_55 1 0.000000e+00 2.727095e-06 ; 0.343802 -2.727095e-06 2.510379e-01 7.074168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 419 431 C_Lyso_53 OD1_Lyso_55 1 0.000000e+00 9.321821e-07 ; 0.314383 -9.321821e-07 7.375760e-02 5.663544e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 432 C_Lyso_53 ND2_Lyso_55 1 0.000000e+00 2.219578e-06 ; 0.337953 -2.219578e-06 2.918260e-01 8.601574e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 419 433 + C_Lyso_53 C_Lyso_55 1 0.000000e+00 1.707001e-06 ; 0.330638 -1.707001e-06 0.000000e+00 6.502416e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 419 434 + C_Lyso_53 O_Lyso_55 1 0.000000e+00 5.557402e-07 ; 0.301120 -5.557402e-07 0.000000e+00 4.435512e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 419 435 + C_Lyso_53 N_Lyso_56 1 0.000000e+00 9.793433e-07 ; 0.315678 -9.793433e-07 0.000000e+00 2.837042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 419 436 + C_Lyso_53 CA_Lyso_56 1 0.000000e+00 3.405571e-06 ; 0.350227 -3.405571e-06 0.000000e+00 2.131070e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 419 437 + C_Lyso_53 CB_Lyso_57 1 0.000000e+00 1.361891e-05 ; 0.393108 -1.361891e-05 0.000000e+00 1.914587e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 419 442 + C_Lyso_53 CG1_Lyso_57 1 0.000000e+00 5.132667e-06 ; 0.362406 -5.132667e-06 0.000000e+00 2.529595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 443 + C_Lyso_53 CG2_Lyso_57 1 0.000000e+00 5.132667e-06 ; 0.362406 -5.132667e-06 0.000000e+00 2.529595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 444 + C_Lyso_53 CD_Lyso_58 1 0.000000e+00 4.749678e-06 ; 0.360071 -4.749678e-06 0.000000e+00 1.488660e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 419 452 O_Lyso_53 O_Lyso_53 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 420 O_Lyso_53 CB_Lyso_54 1 0.000000e+00 8.961444e-06 ; 0.379634 -8.961444e-06 9.999778e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 420 423 - O_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.510756e-06 ; 0.327290 -1.510756e-06 1.101825e-04 7.068865e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 420 424 + O_Lyso_53 OG1_Lyso_54 1 0.000000e+00 1.367956e-06 ; 0.324593 -1.367956e-06 1.101825e-04 7.068865e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 420 424 O_Lyso_53 CG2_Lyso_54 1 0.000000e+00 2.067410e-05 ; 0.407023 -2.067410e-05 7.421841e-01 3.315563e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 425 O_Lyso_53 C_Lyso_54 1 0.000000e+00 1.551862e-06 ; 0.328023 -1.551862e-06 1.000000e+00 9.982355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 426 O_Lyso_53 O_Lyso_54 1 0.000000e+00 1.820475e-05 ; 0.402731 -1.820475e-05 9.998759e-01 9.645116e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 427 @@ -30907,9 +34218,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_53 CG_Lyso_55 1 0.000000e+00 2.584328e-06 ; 0.342265 -2.584328e-06 1.527115e-01 1.412698e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 431 O_Lyso_53 OD1_Lyso_55 1 0.000000e+00 6.121275e-06 ; 0.367765 -6.121275e-06 2.783754e-01 2.907644e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 432 O_Lyso_53 ND2_Lyso_55 1 0.000000e+00 9.742570e-07 ; 0.315541 -9.742570e-07 2.699379e-01 1.327042e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 420 433 - O_Lyso_53 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 435 - O_Lyso_53 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 439 - O_Lyso_53 O_Lyso_57 1 0.000000e+00 5.909801e-06 ; 0.366689 -5.909801e-06 2.527500e-06 1.114060e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 446 + O_Lyso_53 C_Lyso_55 1 0.000000e+00 5.552436e-07 ; 0.301097 -5.552436e-07 0.000000e+00 5.211691e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 434 + O_Lyso_53 O_Lyso_55 1 0.000000e+00 8.169027e-06 ; 0.376716 -8.169027e-06 0.000000e+00 1.377628e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 435 + O_Lyso_53 N_Lyso_56 1 0.000000e+00 9.267506e-07 ; 0.314229 -9.267506e-07 0.000000e+00 3.156301e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 420 436 + O_Lyso_53 CA_Lyso_56 1 0.000000e+00 2.646908e-06 ; 0.342948 -2.646908e-06 0.000000e+00 2.637442e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 420 437 + O_Lyso_53 C_Lyso_56 1 0.000000e+00 8.749552e-07 ; 0.312727 -8.749552e-07 0.000000e+00 2.106685e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 420 438 + O_Lyso_53 O_Lyso_56 1 0.000000e+00 4.380837e-06 ; 0.357654 -4.380837e-06 0.000000e+00 1.178259e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 420 439 + O_Lyso_53 CB_Lyso_57 1 0.000000e+00 4.905293e-06 ; 0.361040 -4.905293e-06 0.000000e+00 4.709000e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 420 442 + O_Lyso_53 CG1_Lyso_57 1 0.000000e+00 1.761412e-06 ; 0.331504 -1.761412e-06 0.000000e+00 4.415220e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 443 + O_Lyso_53 CG2_Lyso_57 1 0.000000e+00 1.761412e-06 ; 0.331504 -1.761412e-06 0.000000e+00 4.415220e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 444 + O_Lyso_53 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 446 + O_Lyso_53 CD_Lyso_58 1 0.000000e+00 1.634700e-06 ; 0.329448 -1.634700e-06 0.000000e+00 2.544290e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 420 452 O_Lyso_53 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 454 O_Lyso_53 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 461 O_Lyso_53 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 420 470 @@ -31055,8 +34374,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.894224e-06 ; 0.333518 -1.894224e-06 8.943479e-02 2.441513e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 431 N_Lyso_54 OD1_Lyso_55 1 0.000000e+00 1.688677e-06 ; 0.330341 -1.688677e-06 1.812422e-02 2.058051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 421 432 N_Lyso_54 ND2_Lyso_55 1 9.679529e-04 3.017498e-06 ; 0.382207 7.762498e-02 1.294053e-01 2.905643e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 421 433 - N_Lyso_54 C_Lyso_55 1 0.000000e+00 1.261832e-06 ; 0.322416 -1.261832e-06 1.987225e-04 3.376180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 434 + N_Lyso_54 C_Lyso_55 1 0.000000e+00 8.051563e-07 ; 0.310568 -8.051563e-07 1.987225e-04 3.376180e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 421 434 + N_Lyso_54 O_Lyso_55 1 0.000000e+00 1.950947e-07 ; 0.275965 -1.950947e-07 0.000000e+00 1.190530e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 421 435 N_Lyso_54 N_Lyso_56 1 0.000000e+00 2.570501e-07 ; 0.282381 -2.570501e-07 2.493802e-03 1.038589e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 421 436 + N_Lyso_54 CA_Lyso_56 1 0.000000e+00 3.724521e-06 ; 0.352849 -3.724521e-06 0.000000e+00 1.570617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 421 437 CA_Lyso_54 CB_Lyso_55 1 0.000000e+00 2.727512e-05 ; 0.416531 -2.727512e-05 9.999772e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 430 CA_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.218700e-05 ; 0.389486 -1.218700e-05 6.062816e-01 6.381192e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 422 431 CA_Lyso_54 OD1_Lyso_55 1 0.000000e+00 9.451659e-06 ; 0.381322 -9.451659e-06 1.858470e-01 3.226748e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 432 @@ -31066,6 +34387,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_54 N_Lyso_56 1 0.000000e+00 2.137854e-06 ; 0.336898 -2.137854e-06 9.999912e-01 4.850328e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 422 436 CA_Lyso_54 CA_Lyso_56 1 2.787268e-03 2.739220e-05 ; 0.462816 7.090396e-02 9.999471e-01 2.555257e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 437 CA_Lyso_54 C_Lyso_56 1 1.039332e-02 1.194477e-04 ; 0.475048 2.260847e-01 8.534954e-01 1.101076e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 422 438 + CA_Lyso_54 O_Lyso_56 1 0.000000e+00 2.352157e-06 ; 0.339590 -2.352157e-06 0.000000e+00 2.873669e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 439 CA_Lyso_54 N_Lyso_57 1 5.661112e-03 2.663198e-05 ; 0.409339 3.008432e-01 9.973102e-01 3.052757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 422 440 CA_Lyso_54 CA_Lyso_57 1 1.079857e-02 1.327483e-04 ; 0.480408 2.196058e-01 9.998517e-01 1.461155e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 441 CA_Lyso_54 CB_Lyso_57 1 1.408260e-02 3.198862e-04 ; 0.532172 1.549923e-01 8.591739e-01 4.353262e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 442 @@ -31075,10 +34397,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_54 O_Lyso_57 1 2.332976e-03 4.329023e-06 ; 0.350547 3.143192e-01 9.992054e-01 2.359925e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 422 446 CA_Lyso_54 CA_Lyso_58 1 3.670441e-02 1.075669e-03 ; 0.555256 3.131106e-01 7.377715e-01 1.783467e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 448 CA_Lyso_54 CB_Lyso_58 1 2.371928e-02 7.828806e-04 ; 0.566368 1.796584e-01 1.580917e-01 4.983202e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 422 449 + CA_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.342624e-05 ; 0.392641 -1.342624e-05 0.000000e+00 1.037831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 422 450 CA_Lyso_54 CG2_Lyso_58 1 1.342974e-02 1.856146e-04 ; 0.489881 2.429201e-01 7.348188e-01 6.856525e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 451 + CA_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.519111e-05 ; 0.396703 -1.519111e-05 0.000000e+00 1.467629e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 452 + CA_Lyso_54 CG2_Lyso_59 1 0.000000e+00 2.413328e-05 ; 0.412304 -2.413328e-05 0.000000e+00 1.606772e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 422 459 CB_Lyso_54 CA_Lyso_55 1 0.000000e+00 4.525706e-05 ; 0.434484 -4.525706e-05 9.999917e-01 9.999974e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 429 CB_Lyso_54 CB_Lyso_55 1 0.000000e+00 4.132621e-05 ; 0.431207 -4.132621e-05 9.997892e-01 9.273677e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 430 CB_Lyso_54 CG_Lyso_55 1 0.000000e+00 9.557539e-06 ; 0.381677 -9.557539e-06 3.096330e-03 1.261916e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 431 + CB_Lyso_54 OD1_Lyso_55 1 0.000000e+00 4.575525e-06 ; 0.358952 -4.575525e-06 0.000000e+00 7.507330e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 423 432 CB_Lyso_54 ND2_Lyso_55 1 0.000000e+00 2.461096e-04 ; 0.500335 -2.461096e-04 8.941857e-03 8.430128e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 423 433 CB_Lyso_54 C_Lyso_55 1 0.000000e+00 5.183100e-06 ; 0.362701 -5.183100e-06 1.000000e+00 7.517245e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 434 CB_Lyso_54 O_Lyso_55 1 0.000000e+00 4.008108e-06 ; 0.355014 -4.008108e-06 2.470942e-03 3.105526e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 423 435 @@ -31098,44 +34424,74 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_54 CB_Lyso_58 1 1.244207e-02 1.932567e-04 ; 0.499506 2.002585e-01 9.957932e-01 2.111614e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 449 CB_Lyso_54 CG1_Lyso_58 1 0.000000e+00 3.703396e-04 ; 0.517666 -3.703396e-04 1.034575e-02 3.025513e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 450 CB_Lyso_54 CG2_Lyso_58 1 2.457824e-03 7.244896e-06 ; 0.378658 2.084536e-01 1.000000e+00 1.811170e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 451 - CB_Lyso_54 CD_Lyso_62 1 0.000000e+00 1.496398e-05 ; 0.396206 -1.496398e-05 5.525425e-04 3.024000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 423 483 + CB_Lyso_54 CD_Lyso_58 1 0.000000e+00 2.907813e-05 ; 0.418759 -2.907813e-05 0.000000e+00 3.452072e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 452 + CB_Lyso_54 CA_Lyso_59 1 0.000000e+00 7.273086e-05 ; 0.452005 -7.273086e-05 0.000000e+00 2.948625e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 456 + CB_Lyso_54 CB_Lyso_59 1 0.000000e+00 2.478365e-05 ; 0.413219 -2.478365e-05 0.000000e+00 5.936032e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 423 457 + CB_Lyso_54 OG1_Lyso_59 1 0.000000e+00 6.079869e-06 ; 0.367557 -6.079869e-06 0.000000e+00 2.133562e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 423 458 + CB_Lyso_54 CG2_Lyso_59 1 0.000000e+00 1.284014e-05 ; 0.391184 -1.284014e-05 0.000000e+00 5.544818e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 423 459 + CB_Lyso_54 CD_Lyso_60 1 0.000000e+00 3.249629e-05 ; 0.422655 -3.249629e-05 0.000000e+00 1.658052e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 466 + CB_Lyso_54 CE_Lyso_60 1 0.000000e+00 3.410851e-05 ; 0.424364 -3.410851e-05 0.000000e+00 2.309882e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 423 467 + CB_Lyso_54 NZ_Lyso_60 1 0.000000e+00 1.325545e-05 ; 0.392223 -1.325545e-05 0.000000e+00 1.600632e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 423 468 OG1_Lyso_54 O_Lyso_54 1 0.000000e+00 6.989378e-06 ; 0.371852 -6.989378e-06 9.901527e-01 7.607339e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 427 OG1_Lyso_54 N_Lyso_55 1 0.000000e+00 9.070021e-07 ; 0.313666 -9.070021e-07 9.975500e-01 6.728917e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 428 OG1_Lyso_54 CA_Lyso_55 1 0.000000e+00 2.790396e-06 ; 0.344460 -2.790396e-06 9.961105e-01 4.967372e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 429 - OG1_Lyso_54 CB_Lyso_55 1 0.000000e+00 3.269348e-06 ; 0.349037 -3.269348e-06 7.198750e-05 6.488603e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 430 + OG1_Lyso_54 CB_Lyso_55 1 0.000000e+00 1.994479e-06 ; 0.334954 -1.994479e-06 7.198750e-05 6.488603e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 430 + OG1_Lyso_54 CG_Lyso_55 1 0.000000e+00 9.358450e-07 ; 0.314485 -9.358450e-07 0.000000e+00 3.186552e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 431 + OG1_Lyso_54 OD1_Lyso_55 1 0.000000e+00 7.767546e-07 ; 0.309640 -7.767546e-07 0.000000e+00 2.889945e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 432 + OG1_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.947344e-06 ; 0.334288 -1.947344e-06 0.000000e+00 2.513275e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 424 433 OG1_Lyso_54 C_Lyso_55 1 9.993921e-04 2.243473e-06 ; 0.361852 1.112989e-01 7.235892e-01 8.499046e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 434 + OG1_Lyso_54 O_Lyso_55 1 0.000000e+00 5.122780e-07 ; 0.299083 -5.122780e-07 0.000000e+00 6.002125e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 435 OG1_Lyso_54 N_Lyso_56 1 2.602725e-04 1.028361e-07 ; 0.270886 1.646839e-01 9.525356e-01 4.005187e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 436 OG1_Lyso_54 CA_Lyso_56 1 8.881089e-04 1.177061e-06 ; 0.331428 1.675226e-01 8.948140e-01 3.562466e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 437 OG1_Lyso_54 C_Lyso_56 1 2.349946e-03 6.096090e-06 ; 0.370680 2.264667e-01 5.466283e-01 7.000287e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 438 - OG1_Lyso_54 O_Lyso_56 1 0.000000e+00 1.116351e-06 ; 0.319142 -1.116351e-06 1.277500e-06 1.615207e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 439 + OG1_Lyso_54 O_Lyso_56 1 0.000000e+00 7.259710e-07 ; 0.307900 -7.259710e-07 1.277500e-06 1.615207e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 439 OG1_Lyso_54 N_Lyso_57 1 2.097155e-03 3.591445e-06 ; 0.345891 3.061482e-01 5.213163e-01 1.310147e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 424 440 OG1_Lyso_54 CA_Lyso_57 1 6.653459e-03 5.147323e-05 ; 0.444722 2.150075e-01 3.156352e-01 5.039345e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 441 - OG1_Lyso_54 CB_Lyso_57 1 0.000000e+00 7.417187e-06 ; 0.373697 -7.417187e-06 5.981150e-04 1.294978e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 442 + OG1_Lyso_54 CB_Lyso_57 1 0.000000e+00 6.646375e-06 ; 0.370296 -6.646375e-06 5.981150e-04 1.294978e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 442 + OG1_Lyso_54 CG1_Lyso_57 1 0.000000e+00 4.516488e-06 ; 0.358564 -4.516488e-06 0.000000e+00 8.774875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 443 + OG1_Lyso_54 CG2_Lyso_57 1 0.000000e+00 4.516488e-06 ; 0.358564 -4.516488e-06 0.000000e+00 8.774875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 444 OG1_Lyso_54 C_Lyso_57 1 1.122759e-03 2.457338e-06 ; 0.360327 1.282473e-01 1.699764e-02 1.038617e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 424 445 OG1_Lyso_54 O_Lyso_57 1 1.604897e-04 5.287520e-08 ; 0.262805 1.217817e-01 2.547779e-02 2.445880e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 424 446 OG1_Lyso_54 CA_Lyso_58 1 0.000000e+00 5.955107e-06 ; 0.366922 -5.955107e-06 2.498645e-03 3.209042e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 448 OG1_Lyso_54 CB_Lyso_58 1 0.000000e+00 2.275015e-06 ; 0.338648 -2.275015e-06 2.597507e-03 6.238355e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 449 + OG1_Lyso_54 CG1_Lyso_58 1 0.000000e+00 3.411122e-06 ; 0.350274 -3.411122e-06 0.000000e+00 1.049588e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 424 450 OG1_Lyso_54 CG2_Lyso_58 1 2.913545e-03 1.090152e-05 ; 0.394013 1.946688e-01 2.816327e-01 6.650307e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 451 + OG1_Lyso_54 CD_Lyso_58 1 0.000000e+00 5.858026e-06 ; 0.366420 -5.858026e-06 0.000000e+00 1.286327e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 452 + OG1_Lyso_54 CB_Lyso_59 1 0.000000e+00 5.818067e-06 ; 0.366211 -5.818067e-06 0.000000e+00 1.582755e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 424 457 + OG1_Lyso_54 CG2_Lyso_59 1 0.000000e+00 2.163372e-06 ; 0.337231 -2.163372e-06 0.000000e+00 1.891877e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 424 459 CG2_Lyso_54 O_Lyso_54 1 0.000000e+00 1.940597e-05 ; 0.404882 -1.940597e-05 9.931207e-01 9.122114e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 427 CG2_Lyso_54 N_Lyso_55 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.677562e-01 9.670293e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 428 CG2_Lyso_54 CA_Lyso_55 1 0.000000e+00 3.640451e-04 ; 0.516927 -3.640451e-04 2.813993e-01 6.481219e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 429 - CG2_Lyso_54 C_Lyso_55 1 0.000000e+00 5.179928e-06 ; 0.362683 -5.179928e-06 8.405900e-04 2.175275e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 434 + CG2_Lyso_54 CB_Lyso_55 1 0.000000e+00 9.932260e-06 ; 0.382902 -9.932260e-06 0.000000e+00 1.301325e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 430 + CG2_Lyso_54 CG_Lyso_55 1 0.000000e+00 4.579613e-06 ; 0.358979 -4.579613e-06 0.000000e+00 3.576879e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 431 + CG2_Lyso_54 OD1_Lyso_55 1 0.000000e+00 3.543692e-06 ; 0.351389 -3.543692e-06 0.000000e+00 2.634232e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 432 + CG2_Lyso_54 ND2_Lyso_55 1 0.000000e+00 1.441235e-05 ; 0.394967 -1.441235e-05 0.000000e+00 2.651226e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 425 433 + CG2_Lyso_54 C_Lyso_55 1 0.000000e+00 4.790635e-06 ; 0.360329 -4.790635e-06 8.405900e-04 2.175275e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 434 + CG2_Lyso_54 O_Lyso_55 1 0.000000e+00 2.926261e-06 ; 0.345827 -2.926261e-06 0.000000e+00 1.264168e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 435 CG2_Lyso_54 N_Lyso_56 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 3.193325e-02 7.798867e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 436 CG2_Lyso_54 CA_Lyso_56 1 0.000000e+00 1.082382e-04 ; 0.467231 -1.082382e-04 1.212562e-01 7.806468e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 437 CG2_Lyso_54 C_Lyso_56 1 0.000000e+00 2.058321e-05 ; 0.406874 -2.058321e-05 6.464237e-03 1.968256e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 438 + CG2_Lyso_54 O_Lyso_56 1 0.000000e+00 4.182332e-06 ; 0.356275 -4.182332e-06 0.000000e+00 2.534139e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 439 CG2_Lyso_54 N_Lyso_57 1 2.663997e-03 1.156730e-05 ; 0.403909 1.533824e-01 7.194310e-02 3.759902e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 440 CG2_Lyso_54 CA_Lyso_57 1 1.158444e-02 1.868803e-04 ; 0.502668 1.795256e-01 4.740773e-01 1.498162e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 441 CG2_Lyso_54 CB_Lyso_57 1 0.000000e+00 2.089282e-05 ; 0.407380 -2.089282e-05 1.913700e-03 2.577420e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 442 - CG2_Lyso_54 CG1_Lyso_57 1 0.000000e+00 1.854447e-05 ; 0.403352 -1.854447e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 443 - CG2_Lyso_54 CG2_Lyso_57 1 0.000000e+00 1.854447e-05 ; 0.403352 -1.854447e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 444 + CG2_Lyso_54 CG1_Lyso_57 1 0.000000e+00 1.648981e-05 ; 0.399424 -1.648981e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 443 + CG2_Lyso_54 CG2_Lyso_57 1 0.000000e+00 1.648981e-05 ; 0.399424 -1.648981e-05 3.016025e-04 1.676453e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 444 CG2_Lyso_54 C_Lyso_57 1 6.271313e-03 3.629350e-05 ; 0.423719 2.709119e-01 5.922767e-01 3.224937e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 445 CG2_Lyso_54 O_Lyso_57 1 1.634047e-03 2.492972e-06 ; 0.339293 2.677638e-01 8.219902e-01 4.755232e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 425 446 CG2_Lyso_54 N_Lyso_58 1 2.724582e-03 1.402976e-05 ; 0.415552 1.322786e-01 1.836869e-02 6.035425e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 425 447 CG2_Lyso_54 CA_Lyso_58 1 1.141854e-02 1.378321e-04 ; 0.478950 2.364887e-01 8.990113e-01 9.493712e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 448 CG2_Lyso_54 CB_Lyso_58 1 9.203751e-03 9.864957e-05 ; 0.469557 2.146716e-01 9.421331e-01 1.513938e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 449 - CG2_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.461734e-05 ; 0.395433 -1.461734e-05 3.688725e-04 2.169688e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 450 + CG2_Lyso_54 CG1_Lyso_58 1 0.000000e+00 1.221819e-05 ; 0.389569 -1.221819e-05 3.688725e-04 2.169688e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 450 CG2_Lyso_54 CG2_Lyso_58 1 1.476521e-03 2.450865e-06 ; 0.344096 2.223821e-01 9.994506e-01 1.384587e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 451 - CG2_Lyso_54 CG_Lyso_62 1 0.000000e+00 1.561509e-05 ; 0.397614 -1.561509e-05 1.407750e-04 2.134775e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 482 + CG2_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.395500e-05 ; 0.393907 -1.395500e-05 0.000000e+00 2.640843e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 452 + CG2_Lyso_54 CA_Lyso_59 1 0.000000e+00 2.596255e-05 ; 0.414822 -2.596255e-05 0.000000e+00 2.660197e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 456 + CG2_Lyso_54 CB_Lyso_59 1 0.000000e+00 2.804449e-05 ; 0.417498 -2.804449e-05 0.000000e+00 4.721897e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 425 457 + CG2_Lyso_54 OG1_Lyso_59 1 0.000000e+00 2.178912e-06 ; 0.337432 -2.178912e-06 0.000000e+00 1.986795e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 425 458 + CG2_Lyso_54 CG2_Lyso_59 1 0.000000e+00 1.014444e-05 ; 0.383577 -1.014444e-05 0.000000e+00 4.684162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 425 459 + CG2_Lyso_54 CD_Lyso_60 1 0.000000e+00 1.182594e-05 ; 0.388511 -1.182594e-05 0.000000e+00 1.714495e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 466 + CG2_Lyso_54 CE_Lyso_60 1 0.000000e+00 1.226592e-05 ; 0.389695 -1.226592e-05 0.000000e+00 2.201190e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 425 467 + CG2_Lyso_54 NZ_Lyso_60 1 0.000000e+00 4.749793e-06 ; 0.360072 -4.749793e-06 0.000000e+00 1.493457e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 425 468 CG2_Lyso_54 CD_Lyso_62 1 5.463211e-03 4.541918e-05 ; 0.450089 1.642845e-01 3.400562e-02 2.930325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 425 483 CG2_Lyso_54 OE1_Lyso_62 1 2.359695e-03 9.478283e-06 ; 0.398699 1.468663e-01 2.432130e-02 2.608075e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 425 484 CG2_Lyso_54 OE2_Lyso_62 1 2.359695e-03 9.478283e-06 ; 0.398699 1.468663e-01 2.432130e-02 2.608075e-04 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 425 485 @@ -31146,6 +34502,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_54 N_Lyso_56 1 0.000000e+00 7.143348e-07 ; 0.307486 -7.143348e-07 9.999902e-01 9.374654e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 426 436 C_Lyso_54 CA_Lyso_56 1 0.000000e+00 2.140178e-06 ; 0.336928 -2.140178e-06 1.000000e+00 5.319075e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 426 437 C_Lyso_54 C_Lyso_56 1 3.383139e-03 1.525211e-05 ; 0.406445 1.876072e-01 9.790651e-01 2.648397e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 426 438 + C_Lyso_54 O_Lyso_56 1 0.000000e+00 5.566485e-07 ; 0.301161 -5.566485e-07 0.000000e+00 4.551662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 426 439 C_Lyso_54 N_Lyso_57 1 1.531927e-03 2.337320e-06 ; 0.339297 2.510141e-01 9.996729e-01 7.982522e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 426 440 C_Lyso_54 CA_Lyso_57 1 5.403753e-03 3.134698e-05 ; 0.423887 2.328817e-01 9.999590e-01 1.131870e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 426 441 C_Lyso_54 CB_Lyso_57 1 6.288536e-03 5.579710e-05 ; 0.454999 1.771852e-01 9.069978e-01 2.998296e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 426 442 @@ -31153,7 +34510,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_54 CG2_Lyso_57 1 2.886939e-03 1.575896e-05 ; 0.419612 1.322171e-01 2.457188e-01 1.929761e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 444 C_Lyso_54 C_Lyso_57 1 7.213812e-03 3.922334e-05 ; 0.419337 3.316843e-01 8.521308e-01 1.201950e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 426 445 C_Lyso_54 O_Lyso_57 1 2.460241e-03 4.458123e-06 ; 0.349164 3.394244e-01 9.889852e-01 1.024660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 426 446 - C_Lyso_54 CG2_Lyso_58 1 0.000000e+00 5.288579e-06 ; 0.363311 -5.288579e-06 7.855425e-04 1.711300e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 451 + C_Lyso_54 CG1_Lyso_58 1 0.000000e+00 6.803759e-06 ; 0.371019 -6.803759e-06 0.000000e+00 2.340872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 426 450 + C_Lyso_54 CG2_Lyso_58 1 0.000000e+00 4.850360e-06 ; 0.360701 -4.850360e-06 7.855425e-04 1.711300e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 451 + C_Lyso_54 CD_Lyso_58 1 0.000000e+00 5.429834e-06 ; 0.364110 -5.429834e-06 0.000000e+00 3.816885e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 426 452 O_Lyso_54 O_Lyso_54 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 427 O_Lyso_54 CB_Lyso_55 1 0.000000e+00 1.979639e-06 ; 0.334746 -1.979639e-06 9.999650e-01 9.999647e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 427 430 O_Lyso_54 CG_Lyso_55 1 0.000000e+00 1.193846e-06 ; 0.320932 -1.193846e-06 5.991025e-01 4.010713e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 427 431 @@ -31172,8 +34531,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_54 CG2_Lyso_57 1 4.506704e-04 3.680185e-07 ; 0.305728 1.379712e-01 2.905404e-01 2.042610e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 444 O_Lyso_54 C_Lyso_57 1 2.013999e-03 2.985492e-06 ; 0.337670 3.396588e-01 9.934555e-01 1.088295e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 427 445 O_Lyso_54 O_Lyso_57 1 3.640044e-04 1.455643e-07 ; 0.271430 2.275613e-01 1.000000e+00 1.253939e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 427 446 - O_Lyso_54 N_Lyso_58 1 0.000000e+00 7.519406e-07 ; 0.308803 -7.519406e-07 3.534250e-05 1.992475e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 427 447 - O_Lyso_54 CG2_Lyso_58 1 0.000000e+00 1.845896e-06 ; 0.332800 -1.845896e-06 6.303325e-04 2.789342e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 451 + O_Lyso_54 CB_Lyso_58 1 0.000000e+00 4.305569e-06 ; 0.357138 -4.305569e-06 0.000000e+00 1.830890e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 427 449 + O_Lyso_54 CG1_Lyso_58 1 0.000000e+00 2.336177e-06 ; 0.339398 -2.336177e-06 0.000000e+00 4.078040e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 427 450 + O_Lyso_54 CG2_Lyso_58 1 0.000000e+00 1.655839e-06 ; 0.329801 -1.655839e-06 6.303325e-04 2.789342e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 451 + O_Lyso_54 CD_Lyso_58 1 0.000000e+00 1.796717e-06 ; 0.332052 -1.796717e-06 0.000000e+00 5.148168e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 427 452 O_Lyso_54 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 454 O_Lyso_54 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 461 O_Lyso_54 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 427 470 @@ -31318,46 +34679,95 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_55 ND2_Lyso_55 1 0.000000e+00 2.682549e-06 ; 0.343330 -2.682549e-06 7.126603e-01 8.791429e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 428 433 N_Lyso_55 CA_Lyso_56 1 0.000000e+00 2.385940e-06 ; 0.339994 -2.385940e-06 9.999924e-01 9.655046e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 428 437 N_Lyso_55 C_Lyso_56 1 0.000000e+00 2.019711e-06 ; 0.335306 -2.019711e-06 7.849728e-02 3.072026e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 428 438 + N_Lyso_55 O_Lyso_56 1 0.000000e+00 2.637764e-07 ; 0.282989 -2.637764e-07 0.000000e+00 2.977828e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 428 439 N_Lyso_55 N_Lyso_57 1 2.768132e-03 9.685447e-06 ; 0.389633 1.977853e-01 5.326743e-01 1.184611e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 428 440 N_Lyso_55 CA_Lyso_57 1 6.137446e-03 7.153878e-05 ; 0.476167 1.316357e-01 9.019370e-02 7.163085e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 428 441 N_Lyso_55 CB_Lyso_57 1 0.000000e+00 3.080308e-05 ; 0.420775 -3.080308e-05 9.638512e-03 1.665888e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 428 442 N_Lyso_55 CG1_Lyso_57 1 0.000000e+00 8.379581e-07 ; 0.311603 -8.379581e-07 5.059632e-03 9.969762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 443 N_Lyso_55 CG2_Lyso_57 1 0.000000e+00 8.379581e-07 ; 0.311603 -8.379581e-07 5.059632e-03 9.969762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 444 + N_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.833177e-06 ; 0.344897 -2.833177e-06 0.000000e+00 1.786980e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 428 452 CA_Lyso_55 C_Lyso_56 1 0.000000e+00 1.475377e-05 ; 0.395739 -1.475377e-05 9.999925e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 438 + CA_Lyso_55 O_Lyso_56 1 0.000000e+00 5.023153e-06 ; 0.361755 -5.023153e-06 0.000000e+00 6.619839e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 439 CA_Lyso_55 N_Lyso_57 1 0.000000e+00 7.447629e-06 ; 0.373825 -7.447629e-06 9.999681e-01 3.592486e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 429 440 CA_Lyso_55 CA_Lyso_57 1 0.000000e+00 5.804826e-05 ; 0.443591 -5.804826e-05 9.999847e-01 3.578288e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 441 CA_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.090502e-05 ; 0.451048 -7.090502e-05 9.878897e-01 2.795037e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 442 CA_Lyso_55 CG1_Lyso_57 1 0.000000e+00 2.750272e-05 ; 0.416819 -2.750272e-05 2.758422e-01 8.930612e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 443 CA_Lyso_55 CG2_Lyso_57 1 0.000000e+00 2.750272e-05 ; 0.416819 -2.750272e-05 2.758422e-01 8.930612e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 444 - CA_Lyso_55 C_Lyso_57 1 0.000000e+00 1.340674e-05 ; 0.392594 -1.340674e-05 6.259750e-05 3.388188e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 445 - CA_Lyso_55 O_Lyso_57 1 0.000000e+00 3.975525e-06 ; 0.354772 -3.975525e-06 1.997750e-04 4.597728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 446 + CA_Lyso_55 C_Lyso_57 1 0.000000e+00 7.150041e-06 ; 0.372557 -7.150041e-06 6.259750e-05 3.388188e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 429 445 + CA_Lyso_55 O_Lyso_57 1 0.000000e+00 2.721178e-06 ; 0.343740 -2.721178e-06 1.997750e-04 4.597728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 429 446 + CA_Lyso_55 N_Lyso_58 1 0.000000e+00 8.364170e-06 ; 0.377458 -8.364170e-06 0.000000e+00 2.848710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 429 447 + CA_Lyso_55 CA_Lyso_58 1 0.000000e+00 2.310358e-05 ; 0.410809 -2.310358e-05 0.000000e+00 9.080322e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 448 + CA_Lyso_55 CB_Lyso_58 1 0.000000e+00 2.961653e-05 ; 0.419399 -2.961653e-05 0.000000e+00 1.300187e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 449 + CA_Lyso_55 CG1_Lyso_58 1 0.000000e+00 1.937016e-05 ; 0.404819 -1.937016e-05 0.000000e+00 2.243418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 429 450 + CA_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.126250e-05 ; 0.386933 -1.126250e-05 0.000000e+00 1.070101e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 451 + CA_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.387184e-05 ; 0.393711 -1.387184e-05 0.000000e+00 1.766926e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 452 + CA_Lyso_55 CB_Lyso_59 1 0.000000e+00 7.079409e-05 ; 0.450989 -7.079409e-05 0.000000e+00 2.430382e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 429 457 + CA_Lyso_55 CG2_Lyso_59 1 0.000000e+00 2.645898e-05 ; 0.415478 -2.645898e-05 0.000000e+00 3.050242e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 429 459 + CA_Lyso_55 CE_Lyso_60 1 0.000000e+00 3.334527e-05 ; 0.423564 -3.334527e-05 0.000000e+00 1.974342e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 429 467 + CA_Lyso_55 NZ_Lyso_60 1 0.000000e+00 1.331490e-05 ; 0.392369 -1.331490e-05 0.000000e+00 1.649072e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 429 468 CB_Lyso_55 CA_Lyso_56 1 0.000000e+00 4.489989e-05 ; 0.434197 -4.489989e-05 9.999921e-01 1.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 437 CB_Lyso_55 C_Lyso_56 1 0.000000e+00 5.977588e-05 ; 0.444676 -5.977588e-05 6.640074e-02 4.612928e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 430 438 + CB_Lyso_55 O_Lyso_56 1 0.000000e+00 2.156555e-06 ; 0.337142 -2.156555e-06 0.000000e+00 2.731075e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 430 439 CB_Lyso_55 N_Lyso_57 1 0.000000e+00 1.784652e-05 ; 0.402065 -1.784652e-05 2.599946e-01 1.465493e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 430 440 CB_Lyso_55 CA_Lyso_57 1 0.000000e+00 1.088439e-04 ; 0.467448 -1.088439e-04 3.534769e-01 1.497040e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 441 CB_Lyso_55 CB_Lyso_57 1 5.110736e-03 8.341382e-05 ; 0.503646 7.828327e-02 5.673765e-01 1.257941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 442 CB_Lyso_55 CG1_Lyso_57 1 2.030766e-03 1.194311e-05 ; 0.424857 8.632618e-02 2.221607e-01 4.219313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 443 CB_Lyso_55 CG2_Lyso_57 1 2.030766e-03 1.194311e-05 ; 0.424857 8.632618e-02 2.221607e-01 4.219313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 444 + CB_Lyso_55 C_Lyso_57 1 0.000000e+00 3.912712e-06 ; 0.354302 -3.912712e-06 0.000000e+00 3.423198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 430 445 + CB_Lyso_55 O_Lyso_57 1 0.000000e+00 3.010513e-06 ; 0.346646 -3.010513e-06 0.000000e+00 5.052789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 430 446 + CB_Lyso_55 N_Lyso_58 1 0.000000e+00 4.057386e-06 ; 0.355375 -4.057386e-06 0.000000e+00 2.840225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 430 447 + CB_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.505444e-05 ; 0.396405 -1.505444e-05 0.000000e+00 1.406416e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 448 + CB_Lyso_55 CB_Lyso_58 1 0.000000e+00 2.081997e-05 ; 0.407261 -2.081997e-05 0.000000e+00 1.366059e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 449 + CB_Lyso_55 CG1_Lyso_58 1 0.000000e+00 1.531791e-05 ; 0.396978 -1.531791e-05 0.000000e+00 1.941840e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 450 + CB_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.134282e-05 ; 0.387163 -1.134282e-05 0.000000e+00 1.019890e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 451 + CB_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.369916e-05 ; 0.393300 -1.369916e-05 0.000000e+00 1.999565e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 452 + CB_Lyso_55 CB_Lyso_59 1 0.000000e+00 3.682221e-05 ; 0.427080 -3.682221e-05 0.000000e+00 4.036067e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 430 457 + CB_Lyso_55 OG1_Lyso_59 1 0.000000e+00 2.894422e-06 ; 0.345512 -2.894422e-06 0.000000e+00 1.870045e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 430 458 + CB_Lyso_55 CG2_Lyso_59 1 0.000000e+00 7.405425e-06 ; 0.373648 -7.405425e-06 0.000000e+00 6.056592e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 430 459 + CB_Lyso_55 CE_Lyso_60 1 0.000000e+00 1.617602e-05 ; 0.398785 -1.617602e-05 0.000000e+00 1.969192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 430 467 + CB_Lyso_55 NZ_Lyso_60 1 0.000000e+00 6.467180e-06 ; 0.369453 -6.467180e-06 0.000000e+00 1.658595e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 430 468 CG_Lyso_55 O_Lyso_55 1 0.000000e+00 4.822606e-07 ; 0.297582 -4.822606e-07 9.683764e-01 7.094690e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 435 CG_Lyso_55 N_Lyso_56 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 3.801497e-01 7.980422e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 436 CG_Lyso_55 CA_Lyso_56 1 0.000000e+00 1.057103e-04 ; 0.466312 -1.057103e-04 1.588885e-02 3.565140e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 437 - CG_Lyso_55 N_Lyso_57 1 0.000000e+00 1.467221e-06 ; 0.326494 -1.467221e-06 9.035500e-05 1.650767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 440 + CG_Lyso_55 C_Lyso_56 1 0.000000e+00 1.818824e-06 ; 0.332391 -1.818824e-06 0.000000e+00 7.585131e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 431 438 + CG_Lyso_55 O_Lyso_56 1 0.000000e+00 8.403253e-07 ; 0.311676 -8.403253e-07 0.000000e+00 9.324255e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 439 + CG_Lyso_55 N_Lyso_57 1 0.000000e+00 8.288618e-07 ; 0.311320 -8.288618e-07 9.035500e-05 1.650767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 431 440 CG_Lyso_55 CA_Lyso_57 1 0.000000e+00 6.784658e-06 ; 0.370932 -6.784658e-06 1.909125e-03 2.296110e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 441 CG_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.026254e-05 ; 0.450706 -7.026254e-05 7.167075e-03 3.296478e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 442 CG_Lyso_55 CG1_Lyso_57 1 0.000000e+00 3.044140e-05 ; 0.420361 -3.044140e-05 1.655555e-02 4.045088e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 443 CG_Lyso_55 CG2_Lyso_57 1 0.000000e+00 3.044140e-05 ; 0.420361 -3.044140e-05 1.655555e-02 4.045088e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 444 + CG_Lyso_55 C_Lyso_57 1 0.000000e+00 3.006886e-06 ; 0.346612 -3.006886e-06 0.000000e+00 4.028065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 431 445 + CG_Lyso_55 O_Lyso_57 1 0.000000e+00 4.924697e-07 ; 0.298102 -4.924697e-07 0.000000e+00 1.223809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 431 446 + CG_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.406886e-05 ; 0.394174 -1.406886e-05 0.000000e+00 2.398990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 448 + CG_Lyso_55 CB_Lyso_58 1 0.000000e+00 1.505365e-05 ; 0.396403 -1.505365e-05 0.000000e+00 3.930197e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 449 + CG_Lyso_55 CG1_Lyso_58 1 0.000000e+00 2.905402e-06 ; 0.345621 -2.905402e-06 0.000000e+00 8.901642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 450 + CG_Lyso_55 CG2_Lyso_58 1 0.000000e+00 2.016738e-06 ; 0.335264 -2.016738e-06 0.000000e+00 6.319497e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 451 + CG_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.896171e-06 ; 0.345530 -2.896171e-06 0.000000e+00 1.147865e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 452 + CG_Lyso_55 CB_Lyso_59 1 0.000000e+00 1.418248e-05 ; 0.394439 -1.418248e-05 0.000000e+00 2.539588e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 431 457 + CG_Lyso_55 CG2_Lyso_59 1 0.000000e+00 5.496691e-06 ; 0.364481 -5.496691e-06 0.000000e+00 4.187012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 431 459 + CG_Lyso_55 CE_Lyso_60 1 0.000000e+00 6.445094e-06 ; 0.369348 -6.445094e-06 0.000000e+00 1.616155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 431 467 OD1_Lyso_55 OD1_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 432 OD1_Lyso_55 C_Lyso_55 1 0.000000e+00 1.327761e-06 ; 0.323787 -1.327761e-06 7.218551e-01 6.790108e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 434 OD1_Lyso_55 O_Lyso_55 1 0.000000e+00 1.017905e-06 ; 0.316696 -1.017905e-06 7.585723e-01 5.543560e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 435 OD1_Lyso_55 N_Lyso_56 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 7.860443e-02 2.801642e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 432 436 OD1_Lyso_55 CA_Lyso_56 1 0.000000e+00 2.029577e-06 ; 0.335442 -2.029577e-06 1.892110e-03 1.716003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 432 437 - OD1_Lyso_55 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 439 - OD1_Lyso_55 CA_Lyso_57 1 0.000000e+00 3.769849e-06 ; 0.353205 -3.769849e-06 5.245375e-04 1.700405e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 441 + OD1_Lyso_55 C_Lyso_56 1 0.000000e+00 5.702686e-07 ; 0.301768 -5.702686e-07 0.000000e+00 4.043517e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 438 + OD1_Lyso_55 O_Lyso_56 1 0.000000e+00 1.316111e-05 ; 0.391989 -1.316111e-05 0.000000e+00 1.278379e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 439 + OD1_Lyso_55 N_Lyso_57 1 0.000000e+00 5.319972e-07 ; 0.300026 -5.319972e-07 0.000000e+00 1.250402e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 432 440 + OD1_Lyso_55 CA_Lyso_57 1 0.000000e+00 3.128336e-06 ; 0.347757 -3.128336e-06 5.245375e-04 1.700405e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 441 OD1_Lyso_55 CB_Lyso_57 1 0.000000e+00 7.036997e-06 ; 0.372062 -7.036997e-06 1.452935e-03 1.958918e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 442 OD1_Lyso_55 CG1_Lyso_57 1 0.000000e+00 4.523971e-06 ; 0.358614 -4.523971e-06 2.192012e-03 1.958224e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 443 OD1_Lyso_55 CG2_Lyso_57 1 0.000000e+00 4.523971e-06 ; 0.358614 -4.523971e-06 2.192012e-03 1.958224e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 444 - OD1_Lyso_55 O_Lyso_57 1 0.000000e+00 1.116967e-05 ; 0.386667 -1.116967e-05 4.965375e-04 2.573560e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 446 - OD1_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 454 + OD1_Lyso_55 C_Lyso_57 1 0.000000e+00 9.470272e-07 ; 0.314797 -9.470272e-07 0.000000e+00 3.725962e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 432 445 + OD1_Lyso_55 O_Lyso_57 1 0.000000e+00 1.068117e-05 ; 0.385228 -1.068117e-05 4.965375e-04 2.573560e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 446 + OD1_Lyso_55 CA_Lyso_58 1 0.000000e+00 4.473678e-06 ; 0.358280 -4.473678e-06 0.000000e+00 2.385965e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 448 + OD1_Lyso_55 CB_Lyso_58 1 0.000000e+00 4.880554e-06 ; 0.360888 -4.880554e-06 0.000000e+00 4.529028e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 449 + OD1_Lyso_55 CG1_Lyso_58 1 0.000000e+00 2.756450e-06 ; 0.344109 -2.756450e-06 0.000000e+00 7.737047e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 432 450 + OD1_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.780797e-06 ; 0.331806 -1.780797e-06 0.000000e+00 4.803687e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 451 + OD1_Lyso_55 CD_Lyso_58 1 0.000000e+00 3.589293e-06 ; 0.351763 -3.589293e-06 0.000000e+00 9.721452e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 452 + OD1_Lyso_55 O_Lyso_58 1 0.000000e+00 3.072256e-06 ; 0.347233 -3.072256e-06 0.000000e+00 1.686800e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 432 454 + OD1_Lyso_55 CB_Lyso_59 1 0.000000e+00 4.266917e-06 ; 0.356870 -4.266917e-06 0.000000e+00 1.722745e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 432 457 + OD1_Lyso_55 CG2_Lyso_59 1 0.000000e+00 1.639205e-06 ; 0.329523 -1.639205e-06 0.000000e+00 2.594645e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 432 459 OD1_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 461 OD1_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 432 470 OD1_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 432 475 @@ -31501,20 +34911,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_55 O_Lyso_55 1 0.000000e+00 1.318035e-06 ; 0.323589 -1.318035e-06 3.816289e-01 2.569132e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 435 ND2_Lyso_55 N_Lyso_56 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 9.888952e-03 3.788563e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 433 436 ND2_Lyso_55 CA_Lyso_56 1 0.000000e+00 5.673443e-06 ; 0.365444 -5.673443e-06 3.946605e-03 2.035985e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 437 - ND2_Lyso_55 C_Lyso_56 1 0.000000e+00 2.494859e-06 ; 0.341261 -2.494859e-06 6.641425e-04 6.088289e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 438 + ND2_Lyso_55 C_Lyso_56 1 0.000000e+00 2.187378e-06 ; 0.337541 -2.187378e-06 6.641425e-04 6.088289e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 438 + ND2_Lyso_55 O_Lyso_56 1 0.000000e+00 3.094183e-06 ; 0.347439 -3.094183e-06 0.000000e+00 7.536822e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 439 ND2_Lyso_55 N_Lyso_57 1 0.000000e+00 9.925122e-07 ; 0.316030 -9.925122e-07 4.012847e-03 1.499850e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 433 440 ND2_Lyso_55 CA_Lyso_57 1 0.000000e+00 7.078229e-05 ; 0.450983 -7.078229e-05 7.316335e-03 2.929860e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 441 ND2_Lyso_55 CB_Lyso_57 1 0.000000e+00 2.387919e-05 ; 0.411941 -2.387919e-05 1.033386e-02 3.271499e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 442 ND2_Lyso_55 CG1_Lyso_57 1 0.000000e+00 5.747819e-06 ; 0.365841 -5.747819e-06 2.493510e-02 3.489424e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 443 ND2_Lyso_55 CG2_Lyso_57 1 0.000000e+00 5.747819e-06 ; 0.365841 -5.747819e-06 2.493510e-02 3.489424e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 444 + ND2_Lyso_55 C_Lyso_57 1 0.000000e+00 1.428002e-06 ; 0.325757 -1.428002e-06 0.000000e+00 9.173552e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 433 445 + ND2_Lyso_55 O_Lyso_57 1 0.000000e+00 2.649722e-06 ; 0.342978 -2.649722e-06 0.000000e+00 1.511777e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 433 446 + ND2_Lyso_55 CA_Lyso_58 1 0.000000e+00 7.260637e-06 ; 0.373034 -7.260637e-06 0.000000e+00 7.816587e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 448 + ND2_Lyso_55 CB_Lyso_58 1 0.000000e+00 1.161137e-05 ; 0.387918 -1.161137e-05 0.000000e+00 9.560842e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 449 + ND2_Lyso_55 CG1_Lyso_58 1 0.000000e+00 7.398388e-06 ; 0.373618 -7.398388e-06 0.000000e+00 1.575473e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 450 + ND2_Lyso_55 CG2_Lyso_58 1 0.000000e+00 6.412388e-06 ; 0.369191 -6.412388e-06 0.000000e+00 9.363920e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 451 + ND2_Lyso_55 CD_Lyso_58 1 0.000000e+00 6.839358e-06 ; 0.371180 -6.839358e-06 0.000000e+00 1.825524e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 452 + ND2_Lyso_55 CA_Lyso_59 1 0.000000e+00 1.331535e-05 ; 0.392370 -1.331535e-05 0.000000e+00 1.649445e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 456 + ND2_Lyso_55 CB_Lyso_59 1 0.000000e+00 7.373587e-06 ; 0.373514 -7.373587e-06 0.000000e+00 5.543897e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 433 457 + ND2_Lyso_55 OG1_Lyso_59 1 0.000000e+00 1.237526e-06 ; 0.321894 -1.237526e-06 0.000000e+00 2.499437e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 433 458 + ND2_Lyso_55 CG2_Lyso_59 1 0.000000e+00 7.218270e-06 ; 0.372852 -7.218270e-06 0.000000e+00 7.178477e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 433 459 + ND2_Lyso_55 CD_Lyso_60 1 0.000000e+00 6.513690e-06 ; 0.369674 -6.513690e-06 0.000000e+00 1.740260e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 466 + ND2_Lyso_55 CE_Lyso_60 1 0.000000e+00 6.835635e-06 ; 0.371163 -6.835635e-06 0.000000e+00 2.427188e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 433 467 + ND2_Lyso_55 NZ_Lyso_60 1 0.000000e+00 2.730122e-06 ; 0.343834 -2.730122e-06 0.000000e+00 2.019535e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 433 468 C_Lyso_55 O_Lyso_56 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 7.753218e-01 8.704091e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 439 C_Lyso_55 N_Lyso_57 1 0.000000e+00 1.186246e-06 ; 0.320761 -1.186246e-06 1.000000e+00 9.351333e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 434 440 C_Lyso_55 CA_Lyso_57 1 0.000000e+00 7.354275e-06 ; 0.373432 -7.354275e-06 1.000000e+00 6.563490e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 441 C_Lyso_55 CB_Lyso_57 1 1.987441e-03 1.380717e-05 ; 0.436819 7.151940e-02 9.959015e-01 2.514958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 442 C_Lyso_55 CG1_Lyso_57 1 1.247058e-03 4.873198e-06 ; 0.396876 7.978090e-02 6.948807e-01 1.496868e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 443 C_Lyso_55 CG2_Lyso_57 1 1.247058e-03 4.873198e-06 ; 0.396876 7.978090e-02 6.948807e-01 1.496868e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 444 - C_Lyso_55 C_Lyso_57 1 0.000000e+00 2.218302e-06 ; 0.337936 -2.218302e-06 2.916125e-04 4.962047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 434 445 - C_Lyso_55 O_Lyso_57 1 0.000000e+00 9.828244e-07 ; 0.315772 -9.828244e-07 4.644500e-05 4.349243e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 446 + C_Lyso_55 C_Lyso_57 1 0.000000e+00 1.583767e-06 ; 0.328580 -1.583767e-06 2.916125e-04 4.962047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 434 445 + C_Lyso_55 O_Lyso_57 1 0.000000e+00 5.486878e-07 ; 0.300800 -5.486878e-07 4.644500e-05 4.349243e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 434 446 + C_Lyso_55 N_Lyso_58 1 0.000000e+00 1.764618e-06 ; 0.331554 -1.764618e-06 0.000000e+00 4.383490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 434 447 + C_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.565445e-05 ; 0.397698 -1.565445e-05 0.000000e+00 5.311400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 448 + C_Lyso_55 CB_Lyso_58 1 0.000000e+00 4.707069e-06 ; 0.359801 -4.707069e-06 0.000000e+00 7.879100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 434 449 + C_Lyso_55 CG1_Lyso_58 1 0.000000e+00 3.361992e-06 ; 0.349851 -3.361992e-06 0.000000e+00 1.514425e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 434 450 + C_Lyso_55 CG2_Lyso_58 1 0.000000e+00 1.915739e-06 ; 0.333832 -1.915739e-06 0.000000e+00 7.124280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 451 + C_Lyso_55 CD_Lyso_58 1 0.000000e+00 2.030632e-06 ; 0.335456 -2.030632e-06 0.000000e+00 9.271692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 434 452 O_Lyso_55 O_Lyso_55 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 435 O_Lyso_55 C_Lyso_56 1 0.000000e+00 8.211683e-07 ; 0.311078 -8.211683e-07 9.998616e-01 9.972182e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 435 438 O_Lyso_55 O_Lyso_56 1 0.000000e+00 3.698867e-05 ; 0.427240 -3.698867e-05 9.989429e-01 9.592766e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 439 @@ -31523,8 +34954,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_55 CB_Lyso_57 1 1.740719e-03 6.338630e-06 ; 0.392233 1.195093e-01 9.128007e-01 9.154611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 442 O_Lyso_55 CG1_Lyso_57 1 6.195104e-04 8.366209e-07 ; 0.332466 1.146855e-01 6.785626e-01 7.467352e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 443 O_Lyso_55 CG2_Lyso_57 1 6.195104e-04 8.366209e-07 ; 0.332466 1.146855e-01 6.785626e-01 7.467352e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 444 + O_Lyso_55 C_Lyso_57 1 0.000000e+00 5.070622e-07 ; 0.298828 -5.070622e-07 0.000000e+00 2.688158e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 435 445 O_Lyso_55 O_Lyso_57 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 9.583365e-03 1.577251e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 446 - O_Lyso_55 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 454 + O_Lyso_55 N_Lyso_58 1 0.000000e+00 1.983099e-07 ; 0.276341 -1.983099e-07 0.000000e+00 5.788982e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 435 447 + O_Lyso_55 CA_Lyso_58 1 0.000000e+00 1.732813e-06 ; 0.331052 -1.732813e-06 0.000000e+00 9.922722e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 448 + O_Lyso_55 CB_Lyso_58 1 0.000000e+00 3.063064e-06 ; 0.347147 -3.063064e-06 0.000000e+00 1.373765e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 449 + O_Lyso_55 CG1_Lyso_58 1 0.000000e+00 3.448100e-06 ; 0.350589 -3.448100e-06 0.000000e+00 1.999102e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 435 450 + O_Lyso_55 CG2_Lyso_58 1 0.000000e+00 2.123291e-06 ; 0.336706 -2.123291e-06 0.000000e+00 1.004124e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 451 + O_Lyso_55 CD_Lyso_58 1 0.000000e+00 1.982847e-06 ; 0.334791 -1.982847e-06 0.000000e+00 1.509679e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 452 + O_Lyso_55 O_Lyso_58 1 0.000000e+00 4.945655e-06 ; 0.361287 -4.945655e-06 0.000000e+00 1.469318e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 435 454 + O_Lyso_55 CB_Lyso_59 1 0.000000e+00 4.342478e-06 ; 0.357392 -4.342478e-06 0.000000e+00 1.940490e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 435 457 + O_Lyso_55 CG2_Lyso_59 1 0.000000e+00 1.563927e-06 ; 0.328235 -1.563927e-06 0.000000e+00 1.870080e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 435 459 O_Lyso_55 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 461 O_Lyso_55 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 435 470 O_Lyso_55 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 435 475 @@ -31669,24 +35109,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_56 CG1_Lyso_57 1 0.000000e+00 5.288968e-06 ; 0.363313 -5.288968e-06 1.261942e-01 8.786389e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 443 N_Lyso_56 CG2_Lyso_57 1 0.000000e+00 5.288968e-06 ; 0.363313 -5.288968e-06 1.261942e-01 8.786389e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 444 N_Lyso_56 C_Lyso_57 1 0.000000e+00 6.814708e-07 ; 0.306281 -6.814708e-07 4.227330e-03 5.722512e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 436 445 - N_Lyso_56 O_Lyso_57 1 0.000000e+00 3.765736e-07 ; 0.291510 -3.765736e-07 2.045925e-04 1.939760e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 436 446 + N_Lyso_56 O_Lyso_57 1 0.000000e+00 2.333812e-07 ; 0.280117 -2.333812e-07 2.045925e-04 1.939760e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 436 446 + N_Lyso_56 N_Lyso_58 1 0.000000e+00 2.408398e-07 ; 0.280852 -2.408398e-07 0.000000e+00 5.646137e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 436 447 + N_Lyso_56 CA_Lyso_58 1 0.000000e+00 8.020343e-06 ; 0.376140 -8.020343e-06 0.000000e+00 2.116797e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 436 448 + N_Lyso_56 CB_Lyso_58 1 0.000000e+00 8.607118e-06 ; 0.378360 -8.607118e-06 0.000000e+00 3.513805e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 436 449 + N_Lyso_56 CG1_Lyso_58 1 0.000000e+00 1.698286e-06 ; 0.330497 -1.698286e-06 0.000000e+00 1.004029e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 436 450 + N_Lyso_56 CG2_Lyso_58 1 0.000000e+00 3.094072e-06 ; 0.347438 -3.094072e-06 0.000000e+00 3.329492e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 451 + N_Lyso_56 CD_Lyso_58 1 0.000000e+00 3.147735e-06 ; 0.347936 -3.147735e-06 0.000000e+00 3.784137e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 436 452 CA_Lyso_56 CB_Lyso_57 1 0.000000e+00 2.632353e-05 ; 0.415300 -2.632353e-05 9.999981e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 442 CA_Lyso_56 CG1_Lyso_57 1 0.000000e+00 7.351122e-06 ; 0.373419 -7.351122e-06 7.327186e-01 8.143275e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 443 CA_Lyso_56 CG2_Lyso_57 1 0.000000e+00 7.351122e-06 ; 0.373419 -7.351122e-06 7.327186e-01 8.143275e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 444 CA_Lyso_56 C_Lyso_57 1 0.000000e+00 1.275782e-05 ; 0.390974 -1.275782e-05 9.999944e-01 9.999897e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 437 445 CA_Lyso_56 O_Lyso_57 1 0.000000e+00 2.225667e-05 ; 0.409532 -2.225667e-05 3.654773e-02 5.129815e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 437 446 - CA_Lyso_56 N_Lyso_58 1 0.000000e+00 3.767635e-06 ; 0.353188 -3.767635e-06 9.531775e-04 2.493962e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 447 - CA_Lyso_56 CA_Lyso_58 1 0.000000e+00 4.127212e-05 ; 0.431160 -4.127212e-05 7.654750e-05 2.146810e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 448 - CA_Lyso_56 CB_Lyso_58 1 0.000000e+00 4.980546e-05 ; 0.437965 -4.980546e-05 6.980000e-06 1.064008e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 449 + CA_Lyso_56 N_Lyso_58 1 0.000000e+00 3.535461e-06 ; 0.351321 -3.535461e-06 9.531775e-04 2.493962e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 447 + CA_Lyso_56 CA_Lyso_58 1 0.000000e+00 2.699985e-05 ; 0.416179 -2.699985e-05 7.654750e-05 2.146810e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 448 + CA_Lyso_56 CB_Lyso_58 1 0.000000e+00 2.388789e-05 ; 0.411953 -2.388789e-05 6.980000e-06 1.064008e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 449 + CA_Lyso_56 CG1_Lyso_58 1 0.000000e+00 1.361870e-05 ; 0.393107 -1.361870e-05 0.000000e+00 1.116061e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 437 450 CA_Lyso_56 CG2_Lyso_58 1 0.000000e+00 6.522741e-05 ; 0.447922 -6.522741e-05 2.618795e-02 4.297218e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 451 + CA_Lyso_56 CD_Lyso_58 1 0.000000e+00 7.727563e-06 ; 0.374976 -7.727563e-06 0.000000e+00 3.845456e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 452 + CA_Lyso_56 C_Lyso_58 1 0.000000e+00 2.391223e-06 ; 0.340057 -2.391223e-06 0.000000e+00 1.082712e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 437 453 + CA_Lyso_56 O_Lyso_58 1 0.000000e+00 1.135185e-06 ; 0.319587 -1.135185e-06 0.000000e+00 1.921915e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 437 454 + CA_Lyso_56 N_Lyso_59 1 0.000000e+00 3.879969e-06 ; 0.354054 -3.879969e-06 0.000000e+00 2.071197e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 437 455 + CA_Lyso_56 CA_Lyso_59 1 0.000000e+00 1.081929e-05 ; 0.385641 -1.081929e-05 0.000000e+00 6.746177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 456 + CA_Lyso_56 CB_Lyso_59 1 0.000000e+00 1.901340e-05 ; 0.404193 -1.901340e-05 0.000000e+00 9.032465e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 437 457 + CA_Lyso_56 OG1_Lyso_59 1 0.000000e+00 3.287074e-06 ; 0.349195 -3.287074e-06 0.000000e+00 4.706152e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 437 458 + CA_Lyso_56 CG2_Lyso_59 1 0.000000e+00 9.940596e-06 ; 0.382929 -9.940596e-06 0.000000e+00 5.750917e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 437 459 + CA_Lyso_56 CE_Lyso_60 1 0.000000e+00 1.690013e-05 ; 0.400243 -1.690013e-05 0.000000e+00 2.676413e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 437 467 + CA_Lyso_56 NZ_Lyso_60 1 0.000000e+00 6.916971e-06 ; 0.371529 -6.916971e-06 0.000000e+00 2.640020e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 437 468 C_Lyso_56 CG1_Lyso_57 1 0.000000e+00 2.509076e-06 ; 0.341423 -2.509076e-06 1.000000e+00 9.969889e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 443 C_Lyso_56 CG2_Lyso_57 1 0.000000e+00 2.509076e-06 ; 0.341423 -2.509076e-06 1.000000e+00 9.969889e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 444 C_Lyso_56 O_Lyso_57 1 0.000000e+00 9.034525e-06 ; 0.379891 -9.034525e-06 9.923522e-01 9.366200e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 438 446 C_Lyso_56 N_Lyso_58 1 0.000000e+00 2.302105e-05 ; 0.410686 -2.302105e-05 9.913532e-01 9.828910e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 438 447 C_Lyso_56 CA_Lyso_58 1 0.000000e+00 7.167332e-05 ; 0.451454 -7.167332e-05 4.824352e-01 8.729482e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 448 C_Lyso_56 CB_Lyso_58 1 0.000000e+00 1.170910e-04 ; 0.470302 -1.170910e-04 5.050572e-02 3.446927e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 449 - C_Lyso_56 CG1_Lyso_58 1 0.000000e+00 7.102090e-06 ; 0.372348 -7.102090e-06 7.490575e-04 2.704782e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 438 450 + C_Lyso_56 CG1_Lyso_58 1 0.000000e+00 6.468745e-06 ; 0.369461 -6.468745e-06 7.490575e-04 2.704782e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 438 450 C_Lyso_56 CG2_Lyso_58 1 0.000000e+00 1.328206e-05 ; 0.392288 -1.328206e-05 2.006042e-01 1.119041e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 451 + C_Lyso_56 CD_Lyso_58 1 0.000000e+00 3.519795e-06 ; 0.351191 -3.519795e-06 0.000000e+00 6.381694e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 452 + C_Lyso_56 C_Lyso_58 1 0.000000e+00 1.540627e-06 ; 0.327825 -1.540627e-06 0.000000e+00 3.993371e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 438 453 + C_Lyso_56 O_Lyso_58 1 0.000000e+00 5.387870e-07 ; 0.300343 -5.387870e-07 0.000000e+00 3.382169e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 438 454 + C_Lyso_56 N_Lyso_59 1 0.000000e+00 1.813217e-06 ; 0.332305 -1.813217e-06 0.000000e+00 5.412295e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 438 455 + C_Lyso_56 CA_Lyso_59 1 0.000000e+00 4.508360e-06 ; 0.358510 -4.508360e-06 0.000000e+00 7.861537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 456 + C_Lyso_56 CB_Lyso_59 1 0.000000e+00 5.711933e-06 ; 0.365650 -5.711933e-06 0.000000e+00 8.639982e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 438 457 + C_Lyso_56 OG1_Lyso_59 1 0.000000e+00 1.345653e-06 ; 0.324149 -1.345653e-06 0.000000e+00 4.628570e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 438 458 + C_Lyso_56 CG2_Lyso_59 1 0.000000e+00 3.223358e-06 ; 0.348625 -3.223358e-06 0.000000e+00 5.961945e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 438 459 O_Lyso_56 O_Lyso_56 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 439 O_Lyso_56 CB_Lyso_57 1 0.000000e+00 4.312152e-06 ; 0.357183 -4.312152e-06 1.000000e+00 9.999987e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 442 O_Lyso_56 CG1_Lyso_57 1 0.000000e+00 2.174666e-06 ; 0.337377 -2.174666e-06 8.165252e-01 4.267578e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 443 @@ -31696,10 +35161,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_56 N_Lyso_58 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.765529e-01 7.718552e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 439 447 O_Lyso_56 CA_Lyso_58 1 0.000000e+00 7.909871e-05 ; 0.455177 -7.909871e-05 1.049723e-02 5.835112e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 448 O_Lyso_56 CB_Lyso_58 1 0.000000e+00 4.034851e-06 ; 0.355210 -4.034851e-06 3.247787e-03 3.254589e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 449 - O_Lyso_56 CG1_Lyso_58 1 0.000000e+00 4.329115e-06 ; 0.357300 -4.329115e-06 1.082780e-03 2.930695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 439 450 + O_Lyso_56 CG1_Lyso_58 1 0.000000e+00 4.241086e-06 ; 0.356689 -4.241086e-06 1.082780e-03 2.930695e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 439 450 O_Lyso_56 CG2_Lyso_58 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.446515e-02 1.356043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 451 - O_Lyso_56 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 454 - O_Lyso_56 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 461 + O_Lyso_56 CD_Lyso_58 1 0.000000e+00 2.405583e-06 ; 0.340227 -2.405583e-06 0.000000e+00 1.031808e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 452 + O_Lyso_56 C_Lyso_58 1 0.000000e+00 4.548446e-07 ; 0.296134 -4.548446e-07 0.000000e+00 2.091401e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 439 453 + O_Lyso_56 O_Lyso_58 1 0.000000e+00 7.318571e-06 ; 0.373281 -7.318571e-06 0.000000e+00 7.582602e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 439 454 + O_Lyso_56 N_Lyso_59 1 0.000000e+00 5.699770e-07 ; 0.301755 -5.699770e-07 0.000000e+00 4.916827e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 439 455 + O_Lyso_56 CA_Lyso_59 1 0.000000e+00 1.791391e-06 ; 0.331970 -1.791391e-06 0.000000e+00 8.448740e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 456 + O_Lyso_56 CB_Lyso_59 1 0.000000e+00 3.599953e-06 ; 0.351850 -3.599953e-06 0.000000e+00 9.568797e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 439 457 + O_Lyso_56 OG1_Lyso_59 1 0.000000e+00 4.379535e-07 ; 0.295202 -4.379535e-07 0.000000e+00 5.514352e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 439 458 + O_Lyso_56 CG2_Lyso_59 1 0.000000e+00 2.361253e-06 ; 0.339700 -2.361253e-06 0.000000e+00 7.566192e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 439 459 + O_Lyso_56 O_Lyso_59 1 0.000000e+00 3.479630e-06 ; 0.350855 -3.479630e-06 0.000000e+00 4.101067e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 439 461 O_Lyso_56 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 439 470 O_Lyso_56 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 475 O_Lyso_56 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 476 @@ -31840,59 +35312,139 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_56 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 439 1284 N_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.436149e-05 ; 0.394851 -1.436149e-05 9.999952e-01 9.999712e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 448 N_Lyso_57 CB_Lyso_58 1 0.000000e+00 1.603034e-05 ; 0.398485 -1.603034e-05 4.506660e-01 2.893746e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 449 - N_Lyso_57 CG1_Lyso_58 1 0.000000e+00 6.558325e-06 ; 0.369884 -6.558325e-06 3.417500e-06 1.649638e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 440 450 + N_Lyso_57 CG1_Lyso_58 1 0.000000e+00 3.162279e-06 ; 0.348070 -3.162279e-06 3.417500e-06 1.649638e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 440 450 N_Lyso_57 CG2_Lyso_58 1 2.415738e-03 1.275587e-05 ; 0.417295 1.143746e-01 5.085696e-01 5.630217e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 451 + N_Lyso_57 CD_Lyso_58 1 0.000000e+00 1.368394e-06 ; 0.324602 -1.368394e-06 0.000000e+00 1.596761e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 452 + N_Lyso_57 C_Lyso_58 1 0.000000e+00 8.370207e-07 ; 0.311574 -8.370207e-07 0.000000e+00 3.737999e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 440 453 + N_Lyso_57 O_Lyso_58 1 0.000000e+00 2.077166e-07 ; 0.277410 -2.077166e-07 0.000000e+00 1.462005e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 440 454 + N_Lyso_57 N_Lyso_59 1 0.000000e+00 1.005262e-06 ; 0.316366 -1.005262e-06 0.000000e+00 3.806545e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 440 455 + N_Lyso_57 CA_Lyso_59 1 0.000000e+00 7.809406e-06 ; 0.375305 -7.809406e-06 0.000000e+00 1.764237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 456 + N_Lyso_57 CB_Lyso_59 1 0.000000e+00 8.058172e-06 ; 0.376287 -8.058172e-06 0.000000e+00 2.187100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 440 457 + N_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.782938e-06 ; 0.344383 -2.782938e-06 0.000000e+00 1.585177e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 440 459 CA_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.084061e-05 ; 0.438717 -5.084061e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 449 CA_Lyso_57 CG1_Lyso_58 1 0.000000e+00 5.446141e-05 ; 0.441239 -5.446141e-05 9.999963e-01 8.885311e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 450 CA_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.027911e-05 ; 0.383999 -1.027911e-05 1.000000e+00 4.660308e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 451 CA_Lyso_57 CD_Lyso_58 1 0.000000e+00 2.162509e-04 ; 0.494971 -2.162509e-04 1.407246e-02 3.024113e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 452 CA_Lyso_57 C_Lyso_58 1 0.000000e+00 1.945321e-05 ; 0.404964 -1.945321e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 441 453 CA_Lyso_57 O_Lyso_58 1 0.000000e+00 5.226823e-06 ; 0.362955 -5.226823e-06 9.975334e-01 7.868077e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 441 454 - CA_Lyso_57 N_Lyso_59 1 0.000000e+00 1.098031e-05 ; 0.386116 -1.098031e-05 9.722250e-05 5.266753e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 441 455 - CA_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.025886e-04 ; 0.465148 -1.025886e-04 3.022750e-05 5.114897e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 456 + CA_Lyso_57 N_Lyso_59 1 0.000000e+00 7.858835e-06 ; 0.375503 -7.858835e-06 9.722250e-05 5.266753e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 441 455 + CA_Lyso_57 CA_Lyso_59 1 0.000000e+00 6.386871e-05 ; 0.447137 -6.386871e-05 3.022750e-05 5.114897e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 456 + CA_Lyso_57 CB_Lyso_59 1 0.000000e+00 5.351451e-05 ; 0.440595 -5.351451e-05 0.000000e+00 1.707341e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 457 + CA_Lyso_57 OG1_Lyso_59 1 0.000000e+00 3.610094e-06 ; 0.351933 -3.610094e-06 0.000000e+00 3.716357e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 441 458 + CA_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.827334e-05 ; 0.402858 -1.827334e-05 0.000000e+00 1.011549e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 441 459 + CA_Lyso_57 C_Lyso_59 1 0.000000e+00 4.903531e-06 ; 0.361029 -4.903531e-06 0.000000e+00 1.161749e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 441 460 + CA_Lyso_57 O_Lyso_59 1 0.000000e+00 2.086573e-06 ; 0.336217 -2.086573e-06 0.000000e+00 2.038492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 441 461 + CA_Lyso_57 CA_Lyso_60 1 0.000000e+00 7.257178e-05 ; 0.451923 -7.257178e-05 0.000000e+00 2.902182e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 441 463 + CA_Lyso_57 CB_Lyso_60 1 0.000000e+00 3.427843e-05 ; 0.424540 -3.427843e-05 0.000000e+00 2.392027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 464 + CA_Lyso_57 CG_Lyso_60 1 0.000000e+00 3.382048e-05 ; 0.424064 -3.382048e-05 0.000000e+00 2.177035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 465 + CA_Lyso_57 CD_Lyso_60 1 0.000000e+00 3.240762e-05 ; 0.422559 -3.240762e-05 0.000000e+00 1.628090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 466 + CA_Lyso_57 CE_Lyso_60 1 0.000000e+00 3.530659e-05 ; 0.425587 -3.530659e-05 0.000000e+00 2.955247e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 441 467 + CA_Lyso_57 NZ_Lyso_60 1 0.000000e+00 1.426301e-05 ; 0.394625 -1.426301e-05 0.000000e+00 2.653010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 441 468 CB_Lyso_57 CA_Lyso_58 1 0.000000e+00 5.962680e-05 ; 0.444584 -5.962680e-05 1.000000e+00 9.999949e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 448 CB_Lyso_57 CB_Lyso_58 1 0.000000e+00 8.790914e-05 ; 0.459201 -8.790914e-05 9.999827e-01 9.985816e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 449 CB_Lyso_57 CG1_Lyso_58 1 0.000000e+00 2.002119e-04 ; 0.491803 -2.002119e-04 1.951172e-01 4.643406e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 450 CB_Lyso_57 CG2_Lyso_58 1 0.000000e+00 8.167196e-05 ; 0.456393 -8.167196e-05 3.780403e-01 1.314593e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 451 + CB_Lyso_57 CD_Lyso_58 1 0.000000e+00 1.703821e-05 ; 0.400515 -1.703821e-05 0.000000e+00 4.480037e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 452 CB_Lyso_57 C_Lyso_58 1 0.000000e+00 2.114525e-05 ; 0.407788 -2.114525e-05 9.813959e-01 8.602167e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 453 CB_Lyso_57 O_Lyso_58 1 0.000000e+00 8.902686e-06 ; 0.379426 -8.902686e-06 7.824972e-01 4.737457e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 442 454 - CB_Lyso_57 CA_Lyso_59 1 0.000000e+00 7.874238e-05 ; 0.455006 -7.874238e-05 2.345350e-04 3.168646e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 456 + CB_Lyso_57 N_Lyso_59 1 0.000000e+00 6.653950e-06 ; 0.370331 -6.653950e-06 0.000000e+00 1.667420e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 442 455 + CB_Lyso_57 CA_Lyso_59 1 0.000000e+00 6.055201e-05 ; 0.445154 -6.055201e-05 2.345350e-04 3.168646e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 456 + CB_Lyso_57 CB_Lyso_59 1 0.000000e+00 5.804275e-05 ; 0.443587 -5.804275e-05 0.000000e+00 1.558363e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 457 + CB_Lyso_57 OG1_Lyso_59 1 0.000000e+00 8.465891e-06 ; 0.377838 -8.465891e-06 0.000000e+00 5.220315e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 442 458 + CB_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.398941e-05 ; 0.412099 -2.398941e-05 0.000000e+00 1.140235e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 442 459 + CB_Lyso_57 C_Lyso_59 1 0.000000e+00 7.003494e-06 ; 0.371914 -7.003494e-06 0.000000e+00 2.432397e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 460 + CB_Lyso_57 O_Lyso_59 1 0.000000e+00 3.745775e-06 ; 0.353017 -3.745775e-06 0.000000e+00 3.656165e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 442 461 + CB_Lyso_57 N_Lyso_60 1 0.000000e+00 7.910116e-06 ; 0.375706 -7.910116e-06 0.000000e+00 1.924567e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 442 462 + CB_Lyso_57 CA_Lyso_60 1 0.000000e+00 2.540436e-05 ; 0.414072 -2.540436e-05 0.000000e+00 8.320782e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 442 463 + CB_Lyso_57 CB_Lyso_60 1 0.000000e+00 3.778871e-05 ; 0.428003 -3.778871e-05 0.000000e+00 4.923565e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 464 + CB_Lyso_57 CG_Lyso_60 1 0.000000e+00 1.401805e-05 ; 0.394055 -1.401805e-05 0.000000e+00 6.328925e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 465 + CB_Lyso_57 CD_Lyso_60 1 0.000000e+00 1.386458e-05 ; 0.393694 -1.386458e-05 0.000000e+00 6.080805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 466 + CB_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.934403e-05 ; 0.404774 -1.934403e-05 0.000000e+00 8.903792e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 442 467 + CB_Lyso_57 NZ_Lyso_60 1 0.000000e+00 9.002232e-06 ; 0.379777 -9.002232e-06 0.000000e+00 7.678412e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 442 468 + CB_Lyso_57 CG_Lyso_61 1 0.000000e+00 1.351265e-05 ; 0.392851 -1.351265e-05 0.000000e+00 1.815272e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 442 474 CG1_Lyso_57 O_Lyso_57 1 0.000000e+00 3.338078e-06 ; 0.349643 -3.338078e-06 9.692870e-01 9.278132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 446 CG1_Lyso_57 N_Lyso_58 1 0.000000e+00 2.661023e-06 ; 0.343100 -2.661023e-06 9.999727e-01 9.826727e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 447 CG1_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.833764e-05 ; 0.402975 -1.833764e-05 9.446826e-01 7.707631e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 448 CG1_Lyso_57 CB_Lyso_58 1 0.000000e+00 6.694773e-05 ; 0.448895 -6.694773e-05 3.925239e-01 3.355976e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 449 CG1_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.266461e-05 ; 0.390735 -1.266461e-05 5.408177e-03 8.323019e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 450 + CG1_Lyso_57 CG2_Lyso_58 1 0.000000e+00 9.013912e-06 ; 0.379818 -9.013912e-06 0.000000e+00 3.632834e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 451 + CG1_Lyso_57 CD_Lyso_58 1 0.000000e+00 7.924852e-06 ; 0.375765 -7.924852e-06 0.000000e+00 2.097506e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 452 CG1_Lyso_57 C_Lyso_58 1 0.000000e+00 5.805255e-06 ; 0.366144 -5.805255e-06 5.611786e-01 4.154072e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 453 CG1_Lyso_57 O_Lyso_58 1 0.000000e+00 2.439700e-06 ; 0.340626 -2.439700e-06 5.593115e-01 3.043585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 454 - CG1_Lyso_57 N_Lyso_59 1 0.000000e+00 2.523408e-06 ; 0.341585 -2.523408e-06 2.984895e-03 1.017558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 455 - CG1_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.973104e-05 ; 0.405442 -1.973104e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 456 + CG1_Lyso_57 N_Lyso_59 1 0.000000e+00 2.373361e-06 ; 0.339845 -2.373361e-06 2.073100e-04 4.910563e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 443 455 + CG1_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.967307e-05 ; 0.405343 -1.967307e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 456 + CG1_Lyso_57 CB_Lyso_59 1 0.000000e+00 2.203868e-05 ; 0.409197 -2.203868e-05 0.000000e+00 6.824263e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 457 + CG1_Lyso_57 OG1_Lyso_59 1 0.000000e+00 5.183809e-06 ; 0.362705 -5.183809e-06 0.000000e+00 2.697578e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 443 458 + CG1_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.328628e-05 ; 0.392299 -1.328628e-05 0.000000e+00 5.488166e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 443 459 + CG1_Lyso_57 C_Lyso_59 1 0.000000e+00 2.441432e-06 ; 0.340646 -2.441432e-06 0.000000e+00 1.233796e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 460 + CG1_Lyso_57 O_Lyso_59 1 0.000000e+00 3.888421e-06 ; 0.354118 -3.888421e-06 0.000000e+00 1.860758e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 443 461 + CG1_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.046978e-05 ; 0.384587 -1.046978e-05 0.000000e+00 5.823580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 443 463 + CG1_Lyso_57 CB_Lyso_60 1 0.000000e+00 1.321001e-05 ; 0.392111 -1.321001e-05 0.000000e+00 3.762875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 464 + CG1_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.259383e-06 ; 0.368449 -6.259383e-06 0.000000e+00 8.540997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 465 + CG1_Lyso_57 CD_Lyso_60 1 0.000000e+00 7.267267e-06 ; 0.373062 -7.267267e-06 0.000000e+00 8.146325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 466 + CG1_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.200924e-05 ; 0.389009 -1.200924e-05 0.000000e+00 6.851650e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 443 467 + CG1_Lyso_57 NZ_Lyso_60 1 0.000000e+00 4.403771e-06 ; 0.357810 -4.403771e-06 0.000000e+00 5.986817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 443 468 + CG1_Lyso_57 CG_Lyso_61 1 0.000000e+00 4.859652e-06 ; 0.360759 -4.859652e-06 0.000000e+00 1.733455e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 443 474 CG2_Lyso_57 O_Lyso_57 1 0.000000e+00 3.338078e-06 ; 0.349643 -3.338078e-06 9.692870e-01 9.278132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 446 CG2_Lyso_57 N_Lyso_58 1 0.000000e+00 2.661023e-06 ; 0.343100 -2.661023e-06 9.999727e-01 9.826727e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 447 CG2_Lyso_57 CA_Lyso_58 1 0.000000e+00 1.833764e-05 ; 0.402975 -1.833764e-05 9.446826e-01 7.707631e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 448 CG2_Lyso_57 CB_Lyso_58 1 0.000000e+00 6.694773e-05 ; 0.448895 -6.694773e-05 3.925239e-01 3.355976e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 449 CG2_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.266461e-05 ; 0.390735 -1.266461e-05 5.408177e-03 8.323019e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 450 + CG2_Lyso_57 CG2_Lyso_58 1 0.000000e+00 9.013912e-06 ; 0.379818 -9.013912e-06 0.000000e+00 3.632834e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 451 + CG2_Lyso_57 CD_Lyso_58 1 0.000000e+00 7.924852e-06 ; 0.375765 -7.924852e-06 0.000000e+00 2.097506e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 452 CG2_Lyso_57 C_Lyso_58 1 0.000000e+00 5.805255e-06 ; 0.366144 -5.805255e-06 5.611786e-01 4.154072e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 453 CG2_Lyso_57 O_Lyso_58 1 0.000000e+00 2.439700e-06 ; 0.340626 -2.439700e-06 5.593115e-01 3.043585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 454 - CG2_Lyso_57 N_Lyso_59 1 0.000000e+00 2.523408e-06 ; 0.341585 -2.523408e-06 2.984895e-03 1.017558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 455 - CG2_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.973104e-05 ; 0.405442 -1.973104e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 456 + CG2_Lyso_57 N_Lyso_59 1 0.000000e+00 2.373361e-06 ; 0.339845 -2.373361e-06 2.073100e-04 4.910563e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 444 455 + CG2_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.967307e-05 ; 0.405343 -1.967307e-05 1.418047e-03 1.105586e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 456 + CG2_Lyso_57 CB_Lyso_59 1 0.000000e+00 2.203868e-05 ; 0.409197 -2.203868e-05 0.000000e+00 6.824263e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 457 + CG2_Lyso_57 OG1_Lyso_59 1 0.000000e+00 5.183809e-06 ; 0.362705 -5.183809e-06 0.000000e+00 2.697578e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 444 458 + CG2_Lyso_57 CG2_Lyso_59 1 0.000000e+00 1.328628e-05 ; 0.392299 -1.328628e-05 0.000000e+00 5.488166e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 444 459 + CG2_Lyso_57 C_Lyso_59 1 0.000000e+00 2.441432e-06 ; 0.340646 -2.441432e-06 0.000000e+00 1.233796e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 460 + CG2_Lyso_57 O_Lyso_59 1 0.000000e+00 3.888421e-06 ; 0.354118 -3.888421e-06 0.000000e+00 1.860758e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 444 461 + CG2_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.046978e-05 ; 0.384587 -1.046978e-05 0.000000e+00 5.823580e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 444 463 + CG2_Lyso_57 CB_Lyso_60 1 0.000000e+00 1.321001e-05 ; 0.392111 -1.321001e-05 0.000000e+00 3.762875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 464 + CG2_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.259383e-06 ; 0.368449 -6.259383e-06 0.000000e+00 8.540997e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 465 + CG2_Lyso_57 CD_Lyso_60 1 0.000000e+00 7.267267e-06 ; 0.373062 -7.267267e-06 0.000000e+00 8.146325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 466 + CG2_Lyso_57 CE_Lyso_60 1 0.000000e+00 1.200924e-05 ; 0.389009 -1.200924e-05 0.000000e+00 6.851650e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 444 467 + CG2_Lyso_57 NZ_Lyso_60 1 0.000000e+00 4.403771e-06 ; 0.357810 -4.403771e-06 0.000000e+00 5.986817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 444 468 + CG2_Lyso_57 CG_Lyso_61 1 0.000000e+00 4.859652e-06 ; 0.360759 -4.859652e-06 0.000000e+00 1.733455e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 444 474 C_Lyso_57 CG1_Lyso_58 1 0.000000e+00 1.929275e-05 ; 0.404684 -1.929275e-05 1.000000e+00 9.994503e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 450 C_Lyso_57 CG2_Lyso_58 1 0.000000e+00 1.076201e-06 ; 0.318169 -1.076201e-06 1.000000e+00 9.757254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 451 C_Lyso_57 CD_Lyso_58 1 0.000000e+00 6.646582e-05 ; 0.448625 -6.646582e-05 1.445906e-02 3.419759e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 452 C_Lyso_57 O_Lyso_58 1 0.000000e+00 2.257558e-06 ; 0.338431 -2.257558e-06 9.999989e-01 9.543342e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 445 454 C_Lyso_57 N_Lyso_59 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.957413e-01 9.865648e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 445 455 C_Lyso_57 CA_Lyso_59 1 0.000000e+00 1.799480e-04 ; 0.487449 -1.799480e-04 6.668537e-02 9.026953e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 456 - C_Lyso_57 OE1_Lyso_62 1 0.000000e+00 1.035471e-06 ; 0.317148 -1.035471e-06 4.025250e-05 4.831250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 445 484 - C_Lyso_57 OE2_Lyso_62 1 0.000000e+00 1.035471e-06 ; 0.317148 -1.035471e-06 4.025250e-05 4.831250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 445 485 + C_Lyso_57 CB_Lyso_59 1 0.000000e+00 1.218459e-05 ; 0.389479 -1.218459e-05 0.000000e+00 3.491355e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 457 + C_Lyso_57 OG1_Lyso_59 1 0.000000e+00 8.167509e-07 ; 0.310938 -8.167509e-07 0.000000e+00 5.409412e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 445 458 + C_Lyso_57 CG2_Lyso_59 1 0.000000e+00 4.178534e-06 ; 0.356248 -4.178534e-06 0.000000e+00 1.715112e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 445 459 + C_Lyso_57 C_Lyso_59 1 0.000000e+00 1.272357e-06 ; 0.322639 -1.272357e-06 0.000000e+00 2.245549e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 445 460 + C_Lyso_57 O_Lyso_59 1 0.000000e+00 4.453062e-07 ; 0.295612 -4.453062e-07 0.000000e+00 2.204106e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 445 461 + C_Lyso_57 N_Lyso_60 1 0.000000e+00 1.595154e-06 ; 0.328776 -1.595154e-06 0.000000e+00 2.101592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 445 462 + C_Lyso_57 CA_Lyso_60 1 0.000000e+00 1.422675e-05 ; 0.394541 -1.422675e-05 0.000000e+00 2.596565e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 445 463 + C_Lyso_57 CB_Lyso_60 1 0.000000e+00 6.608434e-06 ; 0.370119 -6.608434e-06 0.000000e+00 1.913182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 464 + C_Lyso_57 CG_Lyso_60 1 0.000000e+00 6.655688e-06 ; 0.370339 -6.655688e-06 0.000000e+00 2.008880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 445 465 O_Lyso_57 O_Lyso_57 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 446 O_Lyso_57 CB_Lyso_58 1 0.000000e+00 5.870111e-06 ; 0.366483 -5.870111e-06 9.999810e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 449 O_Lyso_57 CG1_Lyso_58 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.896197e-01 5.062858e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 450 O_Lyso_57 CG2_Lyso_58 1 2.462357e-04 2.062752e-07 ; 0.307031 7.348436e-02 9.996722e-01 2.430809e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 451 + O_Lyso_57 CD_Lyso_58 1 0.000000e+00 3.147979e-06 ; 0.347939 -3.147979e-06 0.000000e+00 1.314870e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 452 O_Lyso_57 C_Lyso_58 1 0.000000e+00 7.788480e-06 ; 0.375222 -7.788480e-06 9.999673e-01 9.949211e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 446 453 O_Lyso_57 O_Lyso_58 1 0.000000e+00 2.174939e-05 ; 0.408746 -2.174939e-05 9.998114e-01 9.537872e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 454 O_Lyso_57 N_Lyso_59 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.368676e-02 8.187258e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 446 455 - O_Lyso_57 CA_Lyso_59 1 0.000000e+00 5.737460e-06 ; 0.365786 -5.737460e-06 5.169625e-04 6.567234e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 456 - O_Lyso_57 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 461 - O_Lyso_57 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 470 + O_Lyso_57 CA_Lyso_59 1 0.000000e+00 5.086713e-06 ; 0.362134 -5.086713e-06 5.169625e-04 6.567234e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 456 + O_Lyso_57 CB_Lyso_59 1 0.000000e+00 4.636694e-06 ; 0.359350 -4.636694e-06 0.000000e+00 3.840908e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 457 + O_Lyso_57 OG1_Lyso_59 1 0.000000e+00 6.400228e-07 ; 0.304684 -6.400228e-07 0.000000e+00 1.112068e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 446 458 + O_Lyso_57 CG2_Lyso_59 1 0.000000e+00 2.923393e-06 ; 0.345799 -2.923393e-06 0.000000e+00 2.475800e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 446 459 + O_Lyso_57 C_Lyso_59 1 0.000000e+00 3.914220e-07 ; 0.292451 -3.914220e-07 0.000000e+00 1.332688e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 446 460 + O_Lyso_57 O_Lyso_59 1 0.000000e+00 6.543196e-06 ; 0.369813 -6.543196e-06 0.000000e+00 5.079194e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 461 + O_Lyso_57 N_Lyso_60 1 0.000000e+00 5.215260e-07 ; 0.299530 -5.215260e-07 0.000000e+00 2.540047e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 446 462 + O_Lyso_57 CA_Lyso_60 1 0.000000e+00 4.818258e-06 ; 0.360502 -4.818258e-06 0.000000e+00 4.105710e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 446 463 + O_Lyso_57 CB_Lyso_60 1 0.000000e+00 2.269185e-06 ; 0.338576 -2.269185e-06 0.000000e+00 3.281075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 464 + O_Lyso_57 CG_Lyso_60 1 0.000000e+00 2.306303e-06 ; 0.339034 -2.306303e-06 0.000000e+00 3.701172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 465 + O_Lyso_57 CD_Lyso_60 1 0.000000e+00 2.211663e-06 ; 0.337852 -2.211663e-06 0.000000e+00 2.722267e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 466 + O_Lyso_57 CE_Lyso_60 1 0.000000e+00 2.267238e-06 ; 0.338552 -2.267238e-06 0.000000e+00 3.260405e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 446 467 + O_Lyso_57 NZ_Lyso_60 1 0.000000e+00 8.808934e-07 ; 0.312903 -8.808934e-07 0.000000e+00 2.215192e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 446 468 + O_Lyso_57 O_Lyso_60 1 0.000000e+00 3.294738e-06 ; 0.349262 -3.294738e-06 0.000000e+00 2.740195e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 446 470 O_Lyso_57 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 475 O_Lyso_57 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 476 O_Lyso_57 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 446 478 @@ -32032,6 +35584,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_57 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 446 1284 N_Lyso_58 CD_Lyso_58 1 0.000000e+00 2.583377e-05 ; 0.414651 -2.583377e-05 9.999338e-01 9.453044e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 447 452 N_Lyso_58 CA_Lyso_59 1 0.000000e+00 1.898784e-05 ; 0.404147 -1.898784e-05 1.000000e+00 9.999655e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 447 456 + N_Lyso_58 CB_Lyso_59 1 0.000000e+00 6.558063e-06 ; 0.369883 -6.558063e-06 0.000000e+00 2.269695e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 447 457 + N_Lyso_58 OG1_Lyso_59 1 0.000000e+00 3.094627e-07 ; 0.286781 -3.094627e-07 0.000000e+00 1.801917e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 447 458 + N_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.803570e-06 ; 0.332158 -1.803570e-06 0.000000e+00 5.846533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 447 459 + N_Lyso_58 C_Lyso_59 1 0.000000e+00 6.971229e-07 ; 0.306862 -6.971229e-07 0.000000e+00 2.109006e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 447 460 + N_Lyso_58 O_Lyso_59 1 0.000000e+00 1.705950e-07 ; 0.272896 -1.705950e-07 0.000000e+00 9.449867e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 447 461 CA_Lyso_58 CB_Lyso_59 1 0.000000e+00 7.660806e-05 ; 0.453966 -7.660806e-05 9.999859e-01 9.999934e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 457 CA_Lyso_58 OG1_Lyso_59 1 0.000000e+00 2.287662e-05 ; 0.410471 -2.287662e-05 5.022928e-01 7.585118e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 448 458 CA_Lyso_58 CG2_Lyso_59 1 0.000000e+00 2.279117e-05 ; 0.410343 -2.279117e-05 9.999960e-01 7.109422e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 448 459 @@ -32039,6 +35596,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_58 O_Lyso_59 1 0.000000e+00 2.814654e-06 ; 0.344709 -2.814654e-06 9.999886e-01 7.939916e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 448 461 CA_Lyso_58 N_Lyso_60 1 0.000000e+00 6.664642e-06 ; 0.370380 -6.664642e-06 4.619587e-03 4.574202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 448 462 CA_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.174277e-03 ; 0.569920 -1.174277e-03 9.585567e-03 4.549976e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 463 + CA_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.389662e-05 ; 0.411966 -2.389662e-05 0.000000e+00 1.217845e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 464 + CA_Lyso_58 CG_Lyso_60 1 0.000000e+00 2.469226e-05 ; 0.413092 -2.469226e-05 0.000000e+00 1.229184e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 465 + CA_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.731628e-05 ; 0.401056 -1.731628e-05 0.000000e+00 3.045338e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 466 + CA_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.821691e-05 ; 0.402754 -1.821691e-05 0.000000e+00 3.197679e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 467 + CA_Lyso_58 NZ_Lyso_60 1 0.000000e+00 7.479112e-06 ; 0.373956 -7.479112e-06 0.000000e+00 2.175684e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 448 468 + CA_Lyso_58 C_Lyso_60 1 0.000000e+00 5.658895e-06 ; 0.365366 -5.658895e-06 0.000000e+00 1.678250e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 448 469 + CA_Lyso_58 O_Lyso_60 1 0.000000e+00 2.140880e-06 ; 0.336938 -2.140880e-06 0.000000e+00 2.262798e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 448 470 + CA_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.902629e-05 ; 0.404215 -1.902629e-05 0.000000e+00 6.139447e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 472 + CA_Lyso_58 CB_Lyso_61 1 0.000000e+00 3.749549e-05 ; 0.427725 -3.749549e-05 0.000000e+00 4.635437e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 473 + CA_Lyso_58 CG_Lyso_61 1 0.000000e+00 1.338669e-05 ; 0.392545 -1.338669e-05 0.000000e+00 1.704197e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 448 474 CA_Lyso_58 CA_Lyso_62 1 3.270418e-02 7.884247e-04 ; 0.537477 3.391456e-01 9.836943e-01 6.436000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 448 480 CA_Lyso_58 CB_Lyso_62 1 7.896943e-03 4.585439e-05 ; 0.423956 3.399986e-01 9.999737e-01 1.094100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 481 CA_Lyso_58 CG_Lyso_62 1 1.531519e-02 1.724686e-04 ; 0.473440 3.399969e-01 9.999405e-01 1.959100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 448 482 @@ -32054,8 +35621,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_58 CG2_Lyso_59 1 5.277896e-03 9.349743e-05 ; 0.510571 7.448384e-02 7.798068e-01 1.860063e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 449 459 CB_Lyso_58 C_Lyso_59 1 0.000000e+00 5.291029e-06 ; 0.363325 -5.291029e-06 9.999746e-01 9.070028e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 460 CB_Lyso_58 O_Lyso_59 1 0.000000e+00 1.263846e-06 ; 0.322459 -1.263846e-06 1.000000e+00 5.348789e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 449 461 - CB_Lyso_58 N_Lyso_60 1 0.000000e+00 1.006461e-05 ; 0.383324 -1.006461e-05 1.066350e-04 1.616961e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 462 + CB_Lyso_58 N_Lyso_60 1 0.000000e+00 7.050122e-06 ; 0.372120 -7.050122e-06 1.066350e-04 1.616961e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 462 CB_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.872377e-04 ; 0.545036 -6.872377e-04 4.232357e-02 2.861793e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 463 + CB_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.759337e-05 ; 0.416934 -2.759337e-05 0.000000e+00 1.425598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 464 + CB_Lyso_58 CG_Lyso_60 1 0.000000e+00 2.831631e-05 ; 0.417833 -2.831631e-05 0.000000e+00 1.354264e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 465 + CB_Lyso_58 CD_Lyso_60 1 0.000000e+00 2.376764e-05 ; 0.411780 -2.376764e-05 0.000000e+00 7.014458e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 466 + CB_Lyso_58 CE_Lyso_60 1 0.000000e+00 2.788452e-05 ; 0.417299 -2.788452e-05 0.000000e+00 7.342664e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 467 + CB_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.239857e-05 ; 0.390045 -1.239857e-05 0.000000e+00 3.903331e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 449 468 + CB_Lyso_58 C_Lyso_60 1 0.000000e+00 7.886166e-06 ; 0.375611 -7.886166e-06 0.000000e+00 3.685665e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 469 + CB_Lyso_58 O_Lyso_60 1 0.000000e+00 4.186729e-06 ; 0.356306 -4.186729e-06 0.000000e+00 4.634062e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 449 470 + CB_Lyso_58 N_Lyso_61 1 0.000000e+00 8.798538e-06 ; 0.379054 -8.798538e-06 0.000000e+00 4.145520e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 449 471 + CB_Lyso_58 CA_Lyso_61 1 0.000000e+00 3.428529e-05 ; 0.424547 -3.428529e-05 0.000000e+00 2.011589e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 472 + CB_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.751885e-05 ; 0.401444 -1.751885e-05 0.000000e+00 9.314610e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 473 + CB_Lyso_58 CG_Lyso_61 1 0.000000e+00 5.120733e-06 ; 0.362336 -5.120733e-06 0.000000e+00 6.757872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 449 474 + CB_Lyso_58 OD1_Lyso_61 1 0.000000e+00 3.955625e-06 ; 0.354624 -3.955625e-06 0.000000e+00 4.572142e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 449 475 + CB_Lyso_58 OD2_Lyso_61 1 0.000000e+00 3.955625e-06 ; 0.354624 -3.955625e-06 0.000000e+00 4.572142e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 449 476 CB_Lyso_58 CA_Lyso_62 1 1.288990e-02 1.221689e-04 ; 0.460029 3.400000e-01 1.000000e+00 6.305000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 449 480 CB_Lyso_58 CB_Lyso_62 1 2.660657e-03 5.205224e-06 ; 0.353651 3.399997e-01 9.999933e-01 9.959925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 481 CB_Lyso_58 CG_Lyso_62 1 7.650014e-03 4.824340e-05 ; 0.429829 3.032680e-01 9.999738e-01 2.921370e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 449 482 @@ -32074,10 +35654,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_58 N_Lyso_59 1 0.000000e+00 5.997897e-06 ; 0.367141 -5.997897e-06 1.000000e+00 9.862200e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 455 CG1_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.264383e-05 ; 0.410121 -2.264383e-05 9.999835e-01 6.583894e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 456 CG1_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.227426e-04 ; 0.472153 -1.227426e-04 4.420301e-01 1.844664e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 457 + CG1_Lyso_58 OG1_Lyso_59 1 0.000000e+00 2.323042e-06 ; 0.339238 -2.323042e-06 0.000000e+00 3.483257e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 450 458 + CG1_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.088978e-05 ; 0.385850 -1.088978e-05 0.000000e+00 4.183494e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 459 CG1_Lyso_58 C_Lyso_59 1 1.612297e-03 8.229568e-06 ; 0.414943 7.896837e-02 9.951484e-01 2.177466e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 460 CG1_Lyso_58 O_Lyso_59 1 6.078804e-04 9.745924e-07 ; 0.342111 9.478799e-02 9.996146e-01 1.613214e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 450 461 - CG1_Lyso_58 N_Lyso_60 1 0.000000e+00 4.770050e-06 ; 0.360200 -4.770050e-06 1.075350e-04 4.409019e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 462 + CG1_Lyso_58 N_Lyso_60 1 0.000000e+00 3.311867e-06 ; 0.349413 -3.311867e-06 1.075350e-04 4.409019e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 462 CG1_Lyso_58 CA_Lyso_60 1 0.000000e+00 2.169388e-04 ; 0.495102 -2.169388e-04 6.002064e-02 1.034982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 463 + CG1_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.486153e-05 ; 0.395979 -1.486153e-05 0.000000e+00 5.712607e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 464 + CG1_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.461408e-05 ; 0.395425 -1.461408e-05 0.000000e+00 5.486928e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 465 + CG1_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.202381e-05 ; 0.389048 -1.202381e-05 0.000000e+00 3.719665e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 466 + CG1_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.276534e-05 ; 0.390993 -1.276534e-05 0.000000e+00 3.729939e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 467 + CG1_Lyso_58 NZ_Lyso_60 1 0.000000e+00 6.851299e-06 ; 0.371234 -6.851299e-06 0.000000e+00 2.176236e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 450 468 + CG1_Lyso_58 C_Lyso_60 1 0.000000e+00 3.882542e-06 ; 0.354073 -3.882542e-06 0.000000e+00 1.568552e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 469 + CG1_Lyso_58 O_Lyso_60 1 0.000000e+00 3.822874e-06 ; 0.353616 -3.822874e-06 0.000000e+00 2.034192e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 450 470 + CG1_Lyso_58 N_Lyso_61 1 0.000000e+00 3.991986e-06 ; 0.354894 -3.991986e-06 0.000000e+00 2.528152e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 471 + CG1_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.677367e-05 ; 0.399993 -1.677367e-05 0.000000e+00 1.122844e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 472 + CG1_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.858116e-05 ; 0.403419 -1.858116e-05 0.000000e+00 5.456697e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 473 + CG1_Lyso_58 CG_Lyso_61 1 0.000000e+00 7.429191e-06 ; 0.373748 -7.429191e-06 0.000000e+00 4.466237e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 474 + CG1_Lyso_58 OD1_Lyso_61 1 0.000000e+00 1.845289e-06 ; 0.332791 -1.845289e-06 0.000000e+00 3.393585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 450 475 + CG1_Lyso_58 OD2_Lyso_61 1 0.000000e+00 1.845289e-06 ; 0.332791 -1.845289e-06 0.000000e+00 3.393585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 450 476 CG1_Lyso_58 CA_Lyso_62 1 1.804148e-02 2.398418e-04 ; 0.486716 3.392811e-01 9.862612e-01 7.379450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 480 CG1_Lyso_58 CB_Lyso_62 1 6.563282e-03 3.167404e-05 ; 0.411084 3.399998e-01 9.999966e-01 9.182225e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 481 CG1_Lyso_58 CG_Lyso_62 1 1.538052e-02 2.320731e-04 ; 0.497098 2.548340e-01 3.050803e-01 2.263465e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 450 482 @@ -32088,15 +35683,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_58 N_Lyso_63 1 4.692862e-03 1.623583e-05 ; 0.388901 3.391104e-01 9.830278e-01 5.343000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 450 488 CG1_Lyso_58 CA_Lyso_63 1 7.300713e-03 3.919152e-05 ; 0.418444 3.399997e-01 9.999935e-01 3.547300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 489 CG1_Lyso_58 CB_Lyso_63 1 4.938801e-03 1.793610e-05 ; 0.392059 3.399813e-01 9.996408e-01 7.715750e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 490 - CG1_Lyso_58 C_Lyso_63 1 0.000000e+00 1.073916e-05 ; 0.385402 -1.073916e-05 1.522250e-05 9.675000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 450 491 CG1_Lyso_58 CG_Lyso_66 1 1.650894e-02 3.727575e-04 ; 0.531640 1.827899e-01 4.855116e-02 8.842250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 450 514 CG1_Lyso_58 CD1_Lyso_66 1 1.140610e-02 1.142862e-04 ; 0.464311 2.845908e-01 3.443080e-01 8.572500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 515 CG1_Lyso_58 CD2_Lyso_66 1 1.140610e-02 1.142862e-04 ; 0.464311 2.845908e-01 3.443080e-01 8.572500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 450 516 CG2_Lyso_58 O_Lyso_58 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.842521e-01 9.329392e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 454 CG2_Lyso_58 N_Lyso_59 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.999963e-01 9.896114e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 455 CG2_Lyso_58 CA_Lyso_59 1 0.000000e+00 2.972224e-04 ; 0.508265 -2.972224e-04 9.150070e-01 8.381655e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 456 - CG2_Lyso_58 CB_Lyso_59 1 0.000000e+00 3.254582e-05 ; 0.422709 -3.254582e-05 1.332675e-04 4.260658e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 457 - CG2_Lyso_58 O_Lyso_59 1 0.000000e+00 3.702159e-06 ; 0.352672 -3.702159e-06 3.948775e-04 3.949360e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 461 + CG2_Lyso_58 CB_Lyso_59 1 0.000000e+00 2.390818e-05 ; 0.411983 -2.390818e-05 1.332675e-04 4.260658e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 457 + CG2_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.961360e-06 ; 0.334487 -1.961360e-06 0.000000e+00 5.622309e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 451 458 + CG2_Lyso_58 CG2_Lyso_59 1 0.000000e+00 8.967983e-06 ; 0.379657 -8.967983e-06 0.000000e+00 6.179734e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 459 + CG2_Lyso_58 C_Lyso_59 1 0.000000e+00 5.586530e-06 ; 0.364974 -5.586530e-06 0.000000e+00 5.159937e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 460 + CG2_Lyso_58 O_Lyso_59 1 0.000000e+00 3.404593e-06 ; 0.350218 -3.404593e-06 3.948775e-04 3.949360e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 461 + CG2_Lyso_58 N_Lyso_60 1 0.000000e+00 3.915308e-06 ; 0.354321 -3.915308e-06 0.000000e+00 1.253776e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 462 + CG2_Lyso_58 CA_Lyso_60 1 0.000000e+00 2.695353e-05 ; 0.416119 -2.695353e-05 0.000000e+00 2.410071e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 463 + CG2_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.636486e-05 ; 0.399171 -1.636486e-05 0.000000e+00 1.355298e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 464 + CG2_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.598629e-05 ; 0.398394 -1.598629e-05 0.000000e+00 1.217199e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 465 + CG2_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.208273e-05 ; 0.389207 -1.208273e-05 0.000000e+00 8.062160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 466 + CG2_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.564133e-05 ; 0.397670 -1.564133e-05 0.000000e+00 6.992474e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 467 + CG2_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.038982e-05 ; 0.384342 -1.038982e-05 0.000000e+00 3.917482e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 451 468 + CG2_Lyso_58 C_Lyso_60 1 0.000000e+00 4.413788e-06 ; 0.357877 -4.413788e-06 0.000000e+00 4.144493e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 469 + CG2_Lyso_58 O_Lyso_60 1 0.000000e+00 6.148856e-06 ; 0.367903 -6.148856e-06 0.000000e+00 4.395110e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 451 470 + CG2_Lyso_58 N_Lyso_61 1 0.000000e+00 1.475432e-06 ; 0.326645 -1.475432e-06 0.000000e+00 8.537812e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 451 471 + CG2_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.794087e-05 ; 0.402242 -1.794087e-05 0.000000e+00 2.062582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 472 + CG2_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.262747e-05 ; 0.390640 -1.262747e-05 0.000000e+00 9.825202e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 473 + CG2_Lyso_58 CG_Lyso_61 1 0.000000e+00 2.929504e-06 ; 0.345859 -2.929504e-06 0.000000e+00 9.092122e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 474 + CG2_Lyso_58 OD1_Lyso_61 1 0.000000e+00 2.682153e-06 ; 0.343326 -2.682153e-06 0.000000e+00 6.454942e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 475 + CG2_Lyso_58 OD2_Lyso_61 1 0.000000e+00 2.682153e-06 ; 0.343326 -2.682153e-06 0.000000e+00 6.454942e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 476 CG2_Lyso_58 CA_Lyso_62 1 2.016344e-02 3.231038e-04 ; 0.502107 3.145772e-01 6.131155e-01 1.086205e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 480 CG2_Lyso_58 CB_Lyso_62 1 5.029070e-03 1.912347e-05 ; 0.395075 3.306348e-01 9.995728e-01 1.724680e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 481 CG2_Lyso_58 CG_Lyso_62 1 9.367106e-03 7.977120e-05 ; 0.451898 2.749823e-01 8.944472e-01 4.503345e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 451 482 @@ -32105,7 +35717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_58 OE2_Lyso_62 1 1.261252e-03 1.228531e-06 ; 0.314845 3.237113e-01 9.961077e-01 1.963630e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 451 485 CG2_Lyso_58 C_Lyso_62 1 4.919194e-03 4.016799e-05 ; 0.448743 1.506079e-01 2.613699e-02 1.779400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 451 486 CG2_Lyso_58 CA_Lyso_63 1 1.400414e-02 2.610513e-04 ; 0.514926 1.878136e-01 5.347888e-02 8.492575e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 489 - CG2_Lyso_58 CB_Lyso_63 1 0.000000e+00 9.932747e-06 ; 0.382903 -9.932747e-06 5.207225e-04 1.227725e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 490 CG2_Lyso_58 CG_Lyso_66 1 1.118260e-02 2.046284e-04 ; 0.513339 1.527776e-01 2.725134e-02 7.354750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 451 514 CG2_Lyso_58 CD1_Lyso_66 1 8.354617e-03 6.840402e-05 ; 0.448944 2.551006e-01 1.952082e-01 1.406075e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 515 CG2_Lyso_58 CD2_Lyso_66 1 8.354617e-03 6.840402e-05 ; 0.448944 2.551006e-01 1.952082e-01 1.406075e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 451 516 @@ -32114,25 +35725,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_58 N_Lyso_59 1 0.000000e+00 3.115627e-05 ; 0.421175 -3.115627e-05 7.095184e-01 2.401658e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 455 CD_Lyso_58 CA_Lyso_59 1 5.296276e-03 7.985672e-05 ; 0.497039 8.781520e-02 8.244120e-01 1.521511e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 456 CD_Lyso_58 CB_Lyso_59 1 0.000000e+00 1.594015e-05 ; 0.398298 -1.594015e-05 1.790870e-03 4.434859e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 457 + CD_Lyso_58 OG1_Lyso_59 1 0.000000e+00 4.263733e-06 ; 0.356847 -4.263733e-06 0.000000e+00 1.217302e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 452 458 + CD_Lyso_58 CG2_Lyso_59 1 0.000000e+00 7.593978e-06 ; 0.374432 -7.593978e-06 0.000000e+00 1.491547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 459 CD_Lyso_58 C_Lyso_59 1 2.976083e-03 2.020560e-05 ; 0.435149 1.095868e-01 2.922573e-01 3.547736e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 460 CD_Lyso_58 O_Lyso_59 1 1.340092e-03 3.038411e-06 ; 0.362453 1.477620e-01 9.442816e-01 5.498683e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 461 - CD_Lyso_58 N_Lyso_60 1 0.000000e+00 1.819234e-06 ; 0.332397 -1.819234e-06 6.039350e-04 9.108000e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 462 + CD_Lyso_58 N_Lyso_60 1 0.000000e+00 1.454679e-06 ; 0.326260 -1.454679e-06 6.039350e-04 9.108000e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 462 CD_Lyso_58 CA_Lyso_60 1 0.000000e+00 1.512269e-04 ; 0.480436 -1.512269e-04 1.191978e-02 3.320048e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 463 - CD_Lyso_58 N_Lyso_62 1 0.000000e+00 4.614473e-06 ; 0.359206 -4.614473e-06 1.659250e-05 9.816250e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 479 + CD_Lyso_58 CB_Lyso_60 1 0.000000e+00 1.046165e-05 ; 0.384562 -1.046165e-05 0.000000e+00 2.922998e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 464 + CD_Lyso_58 CG_Lyso_60 1 0.000000e+00 1.022713e-05 ; 0.383836 -1.022713e-05 0.000000e+00 3.172071e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 465 + CD_Lyso_58 CD_Lyso_60 1 0.000000e+00 1.648659e-05 ; 0.399418 -1.648659e-05 0.000000e+00 3.158889e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 466 + CD_Lyso_58 CE_Lyso_60 1 0.000000e+00 1.899807e-05 ; 0.404165 -1.899807e-05 0.000000e+00 3.482077e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 467 + CD_Lyso_58 NZ_Lyso_60 1 0.000000e+00 6.179556e-06 ; 0.368055 -6.179556e-06 0.000000e+00 2.302786e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 452 468 + CD_Lyso_58 C_Lyso_60 1 0.000000e+00 2.312888e-06 ; 0.339114 -2.312888e-06 0.000000e+00 9.189375e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 469 + CD_Lyso_58 O_Lyso_60 1 0.000000e+00 2.230914e-06 ; 0.338096 -2.230914e-06 0.000000e+00 1.565655e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 470 + CD_Lyso_58 N_Lyso_61 1 0.000000e+00 2.763548e-06 ; 0.344183 -2.763548e-06 0.000000e+00 1.513530e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 471 + CD_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.680439e-05 ; 0.400054 -1.680439e-05 0.000000e+00 1.126550e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 472 + CD_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.206668e-05 ; 0.389164 -1.206668e-05 0.000000e+00 6.262340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 473 + CD_Lyso_58 CG_Lyso_61 1 0.000000e+00 2.768815e-06 ; 0.344237 -2.768815e-06 0.000000e+00 6.302192e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 474 + CD_Lyso_58 OD1_Lyso_61 1 0.000000e+00 1.415393e-06 ; 0.325517 -1.415393e-06 0.000000e+00 4.174082e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 475 + CD_Lyso_58 OD2_Lyso_61 1 0.000000e+00 1.415393e-06 ; 0.325517 -1.415393e-06 0.000000e+00 4.174082e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 476 CD_Lyso_58 CA_Lyso_62 1 9.706599e-03 7.651145e-05 ; 0.446111 3.078561e-01 9.959930e-01 2.663860e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 480 CD_Lyso_58 CB_Lyso_62 1 4.352913e-03 1.609521e-05 ; 0.393236 2.943088e-01 9.991334e-01 3.468112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 481 CD_Lyso_58 CG_Lyso_62 1 9.391085e-03 1.238003e-04 ; 0.486035 1.780942e-01 1.716490e-01 5.575875e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 482 - CD_Lyso_58 CD_Lyso_62 1 0.000000e+00 6.484043e-06 ; 0.369534 -6.484043e-06 4.788550e-04 5.458600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 483 - CD_Lyso_58 OE1_Lyso_62 1 0.000000e+00 1.491922e-06 ; 0.326948 -1.491922e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 484 - CD_Lyso_58 OE2_Lyso_62 1 0.000000e+00 1.491922e-06 ; 0.326948 -1.491922e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 485 + CD_Lyso_58 CD_Lyso_62 1 0.000000e+00 5.688268e-06 ; 0.365523 -5.688268e-06 4.788550e-04 5.458600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 483 + CD_Lyso_58 OE1_Lyso_62 1 0.000000e+00 1.374254e-06 ; 0.324717 -1.374254e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 484 + CD_Lyso_58 OE2_Lyso_62 1 0.000000e+00 1.374254e-06 ; 0.324717 -1.374254e-06 7.656150e-04 3.346185e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 452 485 CD_Lyso_58 C_Lyso_62 1 3.517768e-03 9.106913e-06 ; 0.370553 3.397060e-01 9.943579e-01 3.202225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 486 CD_Lyso_58 O_Lyso_62 1 4.009720e-03 1.320653e-05 ; 0.385726 3.043542e-01 5.036271e-01 4.702900e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 487 CD_Lyso_58 N_Lyso_63 1 1.671466e-03 2.054288e-06 ; 0.327286 3.399961e-01 9.999247e-01 2.044925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 452 488 CD_Lyso_58 CA_Lyso_63 1 1.856130e-03 2.533256e-06 ; 0.333052 3.399991e-01 9.999830e-01 1.176972e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 489 CD_Lyso_58 CB_Lyso_63 1 1.797598e-03 2.444681e-06 ; 0.332855 3.304477e-01 9.999892e-01 1.731622e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 490 CD_Lyso_58 C_Lyso_63 1 9.360862e-03 7.698099e-05 ; 0.449274 2.845694e-01 3.441661e-01 1.513625e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 452 491 - CD_Lyso_58 O_Lyso_63 1 0.000000e+00 2.053873e-06 ; 0.335775 -2.053873e-06 1.317600e-04 1.210125e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 452 492 - CD_Lyso_58 CA_Lyso_66 1 0.000000e+00 2.731751e-05 ; 0.416585 -2.731751e-05 5.372300e-04 4.775750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 512 CD_Lyso_58 CB_Lyso_66 1 1.333304e-02 1.506767e-04 ; 0.473718 2.949526e-01 4.202815e-01 7.497750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 452 513 CD_Lyso_58 CG_Lyso_66 1 1.079440e-02 8.805109e-05 ; 0.448666 3.308283e-01 8.382083e-01 2.001525e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 452 514 CD_Lyso_58 CD1_Lyso_66 1 2.115560e-03 3.458263e-06 ; 0.343220 3.235435e-01 7.285736e-01 1.555775e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 452 515 @@ -32142,26 +35765,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_58 O_Lyso_59 1 0.000000e+00 9.926787e-07 ; 0.316034 -9.926787e-07 9.999675e-01 9.508952e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 453 461 C_Lyso_58 N_Lyso_60 1 0.000000e+00 2.906058e-05 ; 0.418738 -2.906058e-05 9.880991e-01 9.908917e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 462 C_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.587088e-05 ; 0.448289 -6.587088e-05 6.071879e-01 9.193848e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 463 + C_Lyso_58 CB_Lyso_60 1 0.000000e+00 5.707056e-06 ; 0.365624 -5.707056e-06 0.000000e+00 2.685802e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 464 + C_Lyso_58 CG_Lyso_60 1 0.000000e+00 5.798802e-06 ; 0.366110 -5.798802e-06 0.000000e+00 2.137817e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 465 + C_Lyso_58 CD_Lyso_60 1 0.000000e+00 3.665786e-06 ; 0.352382 -3.665786e-06 0.000000e+00 3.488581e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 466 + C_Lyso_58 CE_Lyso_60 1 0.000000e+00 3.310227e-06 ; 0.349399 -3.310227e-06 0.000000e+00 2.218585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 467 + C_Lyso_58 NZ_Lyso_60 1 0.000000e+00 1.436630e-06 ; 0.325921 -1.436630e-06 0.000000e+00 1.778095e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 453 468 + C_Lyso_58 C_Lyso_60 1 0.000000e+00 1.420390e-06 ; 0.325612 -1.420390e-06 0.000000e+00 3.282193e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 453 469 + C_Lyso_58 O_Lyso_60 1 0.000000e+00 4.679351e-07 ; 0.296835 -4.679351e-07 0.000000e+00 2.579362e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 453 470 + C_Lyso_58 N_Lyso_61 1 0.000000e+00 1.679268e-06 ; 0.330187 -1.679268e-06 0.000000e+00 3.027055e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 471 + C_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.516940e-05 ; 0.396656 -1.516940e-05 0.000000e+00 4.164982e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 472 + C_Lyso_58 CB_Lyso_61 1 0.000000e+00 7.043427e-06 ; 0.372091 -7.043427e-06 0.000000e+00 2.998410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 473 C_Lyso_58 CA_Lyso_62 1 1.469026e-02 2.206516e-04 ; 0.496721 2.445074e-01 1.592101e-01 2.630500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 480 C_Lyso_58 CB_Lyso_62 1 7.485501e-03 4.121536e-05 ; 0.420216 3.398777e-01 9.976492e-01 9.966000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 481 C_Lyso_58 CG_Lyso_62 1 1.210027e-02 1.193639e-04 ; 0.463105 3.066599e-01 5.264754e-01 5.536750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 453 482 C_Lyso_58 CD_Lyso_62 1 6.944140e-03 3.605765e-05 ; 0.416131 3.343332e-01 8.966902e-01 4.067750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 453 483 C_Lyso_58 OE1_Lyso_62 1 1.292698e-03 1.228772e-06 ; 0.313566 3.399873e-01 9.997557e-01 5.257000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 453 484 C_Lyso_58 OE2_Lyso_62 1 1.292698e-03 1.228772e-06 ; 0.313566 3.399873e-01 9.997557e-01 5.257000e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 453 485 - C_Lyso_58 N_Lyso_63 1 0.000000e+00 3.117228e-06 ; 0.347654 -3.117228e-06 1.340000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 453 488 - C_Lyso_58 CA_Lyso_63 1 0.000000e+00 1.532383e-05 ; 0.396991 -1.532383e-05 4.613450e-04 3.535000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 453 489 - C_Lyso_58 CB_Lyso_63 1 0.000000e+00 5.493421e-06 ; 0.364463 -5.493421e-06 4.981050e-04 1.300925e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 453 490 O_Lyso_58 O_Lyso_58 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 454 O_Lyso_58 CB_Lyso_59 1 0.000000e+00 7.545021e-06 ; 0.374230 -7.545021e-06 9.999758e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 457 + O_Lyso_58 OG1_Lyso_59 1 0.000000e+00 1.181401e-06 ; 0.320651 -1.181401e-06 0.000000e+00 6.734484e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 454 458 O_Lyso_58 CG2_Lyso_59 1 0.000000e+00 1.095013e-05 ; 0.386028 -1.095013e-05 9.165802e-01 3.036552e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 454 459 O_Lyso_58 C_Lyso_59 1 0.000000e+00 2.171467e-06 ; 0.337336 -2.171467e-06 1.000000e+00 9.983011e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 460 O_Lyso_58 O_Lyso_59 1 0.000000e+00 5.438334e-06 ; 0.364157 -5.438334e-06 1.000000e+00 9.700686e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 461 O_Lyso_58 N_Lyso_60 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 4.665010e-01 8.551739e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 454 462 O_Lyso_58 CA_Lyso_60 1 0.000000e+00 6.227545e-05 ; 0.446197 -6.227545e-05 6.951245e-02 7.029459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 463 - O_Lyso_58 O_Lyso_60 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 470 - O_Lyso_58 OD1_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 475 - O_Lyso_58 OD2_Lyso_61 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 476 - O_Lyso_58 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 478 + O_Lyso_58 CB_Lyso_60 1 0.000000e+00 2.560378e-06 ; 0.341999 -2.560378e-06 0.000000e+00 3.068318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 464 + O_Lyso_58 CG_Lyso_60 1 0.000000e+00 4.290173e-06 ; 0.357031 -4.290173e-06 0.000000e+00 2.779976e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 465 + O_Lyso_58 CD_Lyso_60 1 0.000000e+00 2.391277e-06 ; 0.340058 -2.391277e-06 0.000000e+00 9.407870e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 466 + O_Lyso_58 CE_Lyso_60 1 0.000000e+00 2.804609e-06 ; 0.344606 -2.804609e-06 0.000000e+00 6.608731e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 467 + O_Lyso_58 NZ_Lyso_60 1 0.000000e+00 3.287141e-06 ; 0.349195 -3.287141e-06 0.000000e+00 4.171512e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 454 468 + O_Lyso_58 C_Lyso_60 1 0.000000e+00 4.843255e-07 ; 0.297688 -4.843255e-07 0.000000e+00 2.762662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 469 + O_Lyso_58 O_Lyso_60 1 0.000000e+00 7.893822e-06 ; 0.375642 -7.893822e-06 0.000000e+00 9.771292e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 470 + O_Lyso_58 N_Lyso_61 1 0.000000e+00 2.702095e-07 ; 0.283558 -2.702095e-07 0.000000e+00 7.712872e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 454 471 + O_Lyso_58 CA_Lyso_61 1 0.000000e+00 1.857569e-06 ; 0.332975 -1.857569e-06 0.000000e+00 1.011648e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 454 472 + O_Lyso_58 CB_Lyso_61 1 0.000000e+00 1.489235e-06 ; 0.326899 -1.489235e-06 0.000000e+00 6.091945e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 454 473 + O_Lyso_58 CG_Lyso_61 1 0.000000e+00 9.788336e-07 ; 0.315664 -9.788336e-07 0.000000e+00 4.792092e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 454 474 + O_Lyso_58 OD1_Lyso_61 1 0.000000e+00 5.216931e-06 ; 0.362898 -5.216931e-06 0.000000e+00 1.562931e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 475 + O_Lyso_58 OD2_Lyso_61 1 0.000000e+00 5.216931e-06 ; 0.362898 -5.216931e-06 0.000000e+00 1.562931e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 476 + O_Lyso_58 O_Lyso_61 1 0.000000e+00 3.566722e-06 ; 0.351579 -3.566722e-06 0.000000e+00 4.958887e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 454 478 O_Lyso_58 OE1_Lyso_62 1 7.042476e-03 3.841345e-05 ; 0.419559 3.227806e-01 7.179561e-01 7.977950e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 484 O_Lyso_58 OE2_Lyso_62 1 7.042476e-03 3.841345e-05 ; 0.419559 3.227806e-01 7.179561e-01 7.977950e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 454 485 O_Lyso_58 O_Lyso_62 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 454 487 @@ -32297,8 +35938,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_58 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 1283 O_Lyso_58 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 454 1284 N_Lyso_59 CA_Lyso_60 1 0.000000e+00 1.882345e-05 ; 0.403854 -1.882345e-05 9.999859e-01 9.998725e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 463 - N_Lyso_59 OD1_Lyso_61 1 0.000000e+00 4.977056e-07 ; 0.298365 -4.977056e-07 2.290750e-04 2.500175e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 475 - N_Lyso_59 OD2_Lyso_61 1 0.000000e+00 4.977056e-07 ; 0.298365 -4.977056e-07 2.290750e-04 2.500175e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 476 + N_Lyso_59 CB_Lyso_60 1 0.000000e+00 2.921021e-06 ; 0.345776 -2.921021e-06 0.000000e+00 1.670536e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 464 + N_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.576796e-06 ; 0.342182 -2.576796e-06 0.000000e+00 7.803589e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 465 + N_Lyso_59 CD_Lyso_60 1 0.000000e+00 3.968793e-06 ; 0.354722 -3.968793e-06 0.000000e+00 2.425917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 466 + N_Lyso_59 C_Lyso_60 1 0.000000e+00 6.656133e-07 ; 0.305681 -6.656133e-07 0.000000e+00 1.858260e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 455 469 + N_Lyso_59 O_Lyso_60 1 0.000000e+00 1.458561e-07 ; 0.269356 -1.458561e-07 0.000000e+00 6.831967e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 455 470 N_Lyso_59 N_Lyso_62 1 2.540443e-03 9.899789e-06 ; 0.396691 1.629795e-01 3.316230e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 455 479 N_Lyso_59 CA_Lyso_62 1 9.084277e-03 6.072165e-05 ; 0.434019 3.397638e-01 9.954658e-01 2.498000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 480 N_Lyso_59 CB_Lyso_62 1 2.089068e-03 3.208974e-06 ; 0.339679 3.400000e-01 1.000000e+00 6.127750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 455 481 @@ -32306,13 +35950,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_59 CD_Lyso_62 1 2.000043e-03 2.941320e-06 ; 0.337223 3.399980e-01 9.999607e-01 2.499500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 455 483 N_Lyso_59 OE1_Lyso_62 1 3.147784e-04 7.285701e-08 ; 0.247787 3.399997e-01 9.999950e-01 7.807250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 484 N_Lyso_59 OE2_Lyso_62 1 3.147784e-04 7.285701e-08 ; 0.247787 3.399997e-01 9.999950e-01 7.807250e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 455 485 - N_Lyso_59 N_Lyso_63 1 0.000000e+00 1.257594e-06 ; 0.322326 -1.257594e-06 8.272000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 455 488 - N_Lyso_59 CA_Lyso_63 1 0.000000e+00 1.281200e-05 ; 0.391112 -1.281200e-05 1.564000e-05 2.484750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 455 489 - N_Lyso_59 CB_Lyso_63 1 0.000000e+00 4.522199e-06 ; 0.358602 -4.522199e-06 2.067750e-05 7.423250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 455 490 CA_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.845625e-05 ; 0.436964 -4.845625e-05 9.999870e-01 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 464 CA_Lyso_59 CG_Lyso_60 1 0.000000e+00 9.730614e-05 ; 0.463104 -9.730614e-05 3.973462e-01 8.478941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 465 CA_Lyso_59 CD_Lyso_60 1 0.000000e+00 2.232710e-05 ; 0.409640 -2.232710e-05 5.497462e-03 2.671171e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 466 CA_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.888330e-05 ; 0.403961 -1.888330e-05 2.197700e-03 6.360441e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 467 + CA_Lyso_59 NZ_Lyso_60 1 0.000000e+00 7.518657e-06 ; 0.374121 -7.518657e-06 0.000000e+00 2.783098e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 456 468 CA_Lyso_59 C_Lyso_60 1 0.000000e+00 7.868450e-06 ; 0.375541 -7.868450e-06 1.000000e+00 9.999978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 456 469 CA_Lyso_59 O_Lyso_60 1 0.000000e+00 4.760005e-05 ; 0.436315 -4.760005e-05 1.045385e-01 6.810594e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 456 470 CA_Lyso_59 N_Lyso_61 1 0.000000e+00 2.712268e-06 ; 0.343646 -2.712268e-06 9.999943e-01 4.333245e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 456 471 @@ -32322,6 +35964,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.336872e-06 ; 0.339406 -2.336872e-06 5.017337e-02 2.366716e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 456 475 CA_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.336872e-06 ; 0.339406 -2.336872e-06 5.017337e-02 2.366716e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 456 476 CA_Lyso_59 C_Lyso_61 1 1.002920e-02 1.214675e-04 ; 0.479217 2.070201e-01 9.012338e-01 1.677940e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 456 477 + CA_Lyso_59 O_Lyso_61 1 0.000000e+00 2.394199e-06 ; 0.340092 -2.394199e-06 0.000000e+00 3.105248e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 456 478 CA_Lyso_59 N_Lyso_62 1 5.023304e-03 1.994766e-05 ; 0.397940 3.162475e-01 9.999811e-01 2.275727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 456 479 CA_Lyso_59 CA_Lyso_62 1 8.154462e-03 6.520507e-05 ; 0.447179 2.549466e-01 1.000000e+00 7.403175e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 456 480 CA_Lyso_59 CB_Lyso_62 1 3.544960e-03 1.187950e-05 ; 0.386840 2.644627e-01 1.000000e+00 6.164430e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 456 481 @@ -32338,9 +35981,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 CG_Lyso_60 1 0.000000e+00 5.763548e-05 ; 0.443327 -5.763548e-05 2.639365e-01 2.902775e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 465 CB_Lyso_59 CD_Lyso_60 1 0.000000e+00 1.637204e-05 ; 0.399186 -1.637204e-05 2.869375e-03 3.579357e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 466 CB_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.434600e-05 ; 0.394816 -1.434600e-05 2.131995e-03 1.775633e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 467 - CB_Lyso_59 NZ_Lyso_60 1 0.000000e+00 2.004219e-05 ; 0.405971 -2.004219e-05 3.920000e-06 9.846472e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 457 468 + CB_Lyso_59 NZ_Lyso_60 1 0.000000e+00 8.263740e-06 ; 0.377078 -8.263740e-06 3.920000e-06 9.846472e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 457 468 CB_Lyso_59 C_Lyso_60 1 0.000000e+00 5.034650e-06 ; 0.361824 -5.034650e-06 1.000000e+00 8.068675e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 469 - CB_Lyso_59 O_Lyso_60 1 0.000000e+00 5.076704e-06 ; 0.362075 -5.076704e-06 5.436800e-04 3.816164e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 470 + CB_Lyso_59 O_Lyso_60 1 0.000000e+00 4.457948e-06 ; 0.358174 -4.457948e-06 5.436800e-04 3.816164e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 470 CB_Lyso_59 N_Lyso_61 1 8.280502e-04 1.939024e-06 ; 0.364408 8.840365e-02 1.000000e+00 1.824791e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 457 471 CB_Lyso_59 CA_Lyso_61 1 0.000000e+00 9.618362e-06 ; 0.381878 -9.618362e-06 1.000000e+00 2.670036e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 472 CB_Lyso_59 CB_Lyso_61 1 3.324052e-03 2.306775e-05 ; 0.436740 1.197486e-01 9.936861e-01 9.920045e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 473 @@ -32348,6 +35991,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 OD1_Lyso_61 1 0.000000e+00 7.709193e-07 ; 0.309445 -7.709193e-07 1.447794e-01 4.177138e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 475 CB_Lyso_59 OD2_Lyso_61 1 0.000000e+00 7.709193e-07 ; 0.309445 -7.709193e-07 1.447794e-01 4.177138e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 476 CB_Lyso_59 C_Lyso_61 1 5.855079e-03 5.201034e-05 ; 0.455085 1.647843e-01 9.503251e-01 3.988178e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 477 + CB_Lyso_59 O_Lyso_61 1 0.000000e+00 5.619522e-06 ; 0.365153 -5.619522e-06 0.000000e+00 5.500822e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 478 CB_Lyso_59 N_Lyso_62 1 3.340317e-03 1.010645e-05 ; 0.380308 2.760049e-01 9.995538e-01 4.934475e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 457 479 CB_Lyso_59 CA_Lyso_62 1 6.948131e-03 5.864241e-05 ; 0.451222 2.058089e-01 1.000000e+00 1.905727e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 480 CB_Lyso_59 CB_Lyso_62 1 3.490933e-03 1.359585e-05 ; 0.396653 2.240870e-01 1.000000e+00 1.340637e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 481 @@ -32356,13 +36000,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_59 OE1_Lyso_62 1 1.604232e-03 2.288696e-06 ; 0.335521 2.811163e-01 9.990553e-01 4.470012e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 484 CB_Lyso_59 OE2_Lyso_62 1 1.604232e-03 2.288696e-06 ; 0.335521 2.811163e-01 9.990553e-01 4.470012e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 457 485 CB_Lyso_59 C_Lyso_62 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 6.009492e-03 1.747372e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 457 486 - CB_Lyso_59 CA_Lyso_63 1 0.000000e+00 9.288601e-05 ; 0.461313 -9.288601e-05 2.521950e-04 3.857512e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 489 + CB_Lyso_59 O_Lyso_62 1 0.000000e+00 4.494730e-06 ; 0.358420 -4.494730e-06 0.000000e+00 2.466412e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 457 487 + CB_Lyso_59 CA_Lyso_63 1 0.000000e+00 7.542307e-05 ; 0.453376 -7.542307e-05 2.521950e-04 3.857512e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 457 489 + CB_Lyso_59 CB_Lyso_63 1 0.000000e+00 2.789280e-05 ; 0.417309 -2.789280e-05 0.000000e+00 4.528550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 457 490 + CB_Lyso_59 CG_Lyso_64 1 0.000000e+00 3.217518e-05 ; 0.422306 -3.217518e-05 0.000000e+00 1.552097e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 457 496 OG1_Lyso_59 O_Lyso_59 1 0.000000e+00 2.714997e-06 ; 0.343675 -2.714997e-06 9.997405e-01 7.519540e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 461 OG1_Lyso_59 N_Lyso_60 1 0.000000e+00 2.380922e-06 ; 0.339935 -2.380922e-06 9.997399e-01 6.571766e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 462 OG1_Lyso_59 CA_Lyso_60 1 0.000000e+00 5.441104e-06 ; 0.364173 -5.441104e-06 9.914673e-01 4.790165e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 463 OG1_Lyso_59 CB_Lyso_60 1 0.000000e+00 1.478516e-06 ; 0.326702 -1.478516e-06 3.236787e-03 4.515999e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 464 - OG1_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.973219e-06 ; 0.346287 -2.973219e-06 7.348175e-04 3.527847e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 465 + OG1_Lyso_59 CG_Lyso_60 1 0.000000e+00 2.686724e-06 ; 0.343375 -2.686724e-06 7.348175e-04 3.527847e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 465 + OG1_Lyso_59 CD_Lyso_60 1 0.000000e+00 2.220176e-06 ; 0.337960 -2.220176e-06 0.000000e+00 8.854407e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 466 + OG1_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.539778e-06 ; 0.327809 -1.539778e-06 0.000000e+00 6.171695e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 467 + OG1_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.353130e-06 ; 0.324299 -1.353130e-06 0.000000e+00 4.848617e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 458 468 OG1_Lyso_59 C_Lyso_60 1 1.247894e-03 3.386491e-06 ; 0.373475 1.149597e-01 8.346117e-01 9.136288e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 469 + OG1_Lyso_59 O_Lyso_60 1 0.000000e+00 5.280809e-07 ; 0.299841 -5.280809e-07 0.000000e+00 7.429312e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 470 OG1_Lyso_59 N_Lyso_61 1 5.407888e-04 3.899513e-07 ; 0.299454 1.874930e-01 9.588517e-01 2.599427e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 471 OG1_Lyso_59 CA_Lyso_61 1 1.173152e-03 2.033964e-06 ; 0.346602 1.691629e-01 9.886806e-01 3.813876e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 472 OG1_Lyso_59 CB_Lyso_61 1 1.119856e-03 1.613836e-06 ; 0.336085 1.942697e-01 9.585740e-01 2.280967e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 473 @@ -32370,6 +36021,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_59 OD1_Lyso_61 1 6.889965e-05 1.124476e-08 ; 0.233770 1.055417e-01 1.093414e-01 1.434749e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 475 OG1_Lyso_59 OD2_Lyso_61 1 6.889965e-05 1.124476e-08 ; 0.233770 1.055417e-01 1.093414e-01 1.434749e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 476 OG1_Lyso_59 C_Lyso_61 1 1.653371e-03 2.890594e-06 ; 0.347085 2.364251e-01 9.240955e-01 9.770552e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 477 + OG1_Lyso_59 O_Lyso_61 1 0.000000e+00 1.017489e-06 ; 0.316685 -1.017489e-06 0.000000e+00 1.977664e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 458 478 OG1_Lyso_59 N_Lyso_62 1 4.699827e-04 1.627358e-07 ; 0.264992 3.393287e-01 9.871662e-01 1.407610e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 479 OG1_Lyso_59 CA_Lyso_62 1 1.881931e-03 3.168615e-06 ; 0.344914 2.794331e-01 9.962065e-01 4.603992e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 458 480 OG1_Lyso_59 CB_Lyso_62 1 8.695618e-04 6.596053e-07 ; 0.301993 2.865872e-01 9.999822e-01 4.027090e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 458 481 @@ -32377,16 +36029,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG1_Lyso_59 CD_Lyso_62 1 7.498264e-04 4.632284e-07 ; 0.291836 3.034354e-01 9.999575e-01 2.911927e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 458 483 OG1_Lyso_59 OE1_Lyso_62 1 3.818693e-04 1.131852e-07 ; 0.258214 3.220919e-01 9.760339e-01 1.984960e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 484 OG1_Lyso_59 OE2_Lyso_62 1 3.818693e-04 1.131852e-07 ; 0.258214 3.220919e-01 9.760339e-01 1.984960e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 458 485 - OG1_Lyso_59 N_Lyso_63 1 0.000000e+00 1.336264e-06 ; 0.323960 -1.336264e-06 1.867500e-06 1.970175e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 458 488 CG2_Lyso_59 O_Lyso_59 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 4.873104e-01 9.061519e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 461 CG2_Lyso_59 N_Lyso_60 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.999702e-01 9.748959e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 462 CG2_Lyso_59 CA_Lyso_60 1 0.000000e+00 2.587815e-04 ; 0.502433 -2.587815e-04 8.097006e-01 6.763068e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 463 - CG2_Lyso_59 N_Lyso_61 1 0.000000e+00 3.287438e-06 ; 0.349198 -3.287438e-06 4.870175e-04 6.738153e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 471 + CG2_Lyso_59 CB_Lyso_60 1 0.000000e+00 9.399679e-06 ; 0.381147 -9.399679e-06 0.000000e+00 1.141078e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 464 + CG2_Lyso_59 CG_Lyso_60 1 0.000000e+00 1.534222e-05 ; 0.397031 -1.534222e-05 0.000000e+00 4.115831e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 465 + CG2_Lyso_59 CD_Lyso_60 1 0.000000e+00 7.179380e-06 ; 0.372684 -7.179380e-06 0.000000e+00 1.299067e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 466 + CG2_Lyso_59 CE_Lyso_60 1 0.000000e+00 7.129220e-06 ; 0.372466 -7.129220e-06 0.000000e+00 9.146297e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 467 + CG2_Lyso_59 NZ_Lyso_60 1 0.000000e+00 5.592790e-06 ; 0.365008 -5.592790e-06 0.000000e+00 4.800025e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 459 468 + CG2_Lyso_59 C_Lyso_60 1 0.000000e+00 4.795851e-06 ; 0.360362 -4.795851e-06 0.000000e+00 2.497740e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 469 + CG2_Lyso_59 O_Lyso_60 1 0.000000e+00 2.749896e-06 ; 0.344041 -2.749896e-06 0.000000e+00 1.612398e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 470 + CG2_Lyso_59 N_Lyso_61 1 0.000000e+00 2.832675e-06 ; 0.344892 -2.832675e-06 4.870175e-04 6.738153e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 471 CG2_Lyso_59 CA_Lyso_61 1 0.000000e+00 1.591229e-04 ; 0.482478 -1.591229e-04 1.002835e-01 1.172136e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 472 CG2_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.525108e-04 ; 0.480775 -1.525108e-04 7.974604e-02 5.161390e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 473 CG2_Lyso_59 CG_Lyso_61 1 0.000000e+00 2.688898e-05 ; 0.416036 -2.688898e-05 4.041866e-02 4.020355e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 474 CG2_Lyso_59 OD1_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.236711e-02 2.799882e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 475 CG2_Lyso_59 OD2_Lyso_61 1 0.000000e+00 2.434930e-05 ; 0.412611 -2.434930e-05 4.513207e-02 2.854326e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 476 + CG2_Lyso_59 C_Lyso_61 1 0.000000e+00 3.006420e-06 ; 0.346607 -3.006420e-06 0.000000e+00 2.063431e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 477 + CG2_Lyso_59 O_Lyso_61 1 0.000000e+00 4.165080e-06 ; 0.356152 -4.165080e-06 0.000000e+00 2.902515e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 459 478 CG2_Lyso_59 N_Lyso_62 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 7.330290e-03 2.723047e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 459 479 CG2_Lyso_59 CA_Lyso_62 1 1.393139e-02 2.680683e-04 ; 0.517657 1.810020e-01 3.354944e-01 1.030520e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 480 CG2_Lyso_59 CB_Lyso_62 1 8.496256e-03 7.388748e-05 ; 0.453479 2.442443e-01 8.916999e-01 8.111035e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 459 481 @@ -32394,9 +36054,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_59 CD_Lyso_62 1 2.194197e-03 4.503229e-06 ; 0.356485 2.672805e-01 9.781312e-01 5.711380e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 459 483 CG2_Lyso_59 OE1_Lyso_62 1 1.283802e-03 1.398653e-06 ; 0.320776 2.945955e-01 9.698533e-01 3.347957e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 484 CG2_Lyso_59 OE2_Lyso_62 1 1.283802e-03 1.398653e-06 ; 0.320776 2.945955e-01 9.698533e-01 3.347957e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 459 485 + CG2_Lyso_59 CA_Lyso_63 1 0.000000e+00 2.639418e-05 ; 0.415393 -2.639418e-05 0.000000e+00 2.996255e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 459 489 + CG2_Lyso_59 CB_Lyso_63 1 0.000000e+00 9.839114e-06 ; 0.382601 -9.839114e-06 0.000000e+00 3.712797e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 459 490 C_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.578887e-05 ; 0.434907 -4.578887e-05 9.999564e-01 9.995560e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 465 C_Lyso_59 CD_Lyso_60 1 0.000000e+00 6.998351e-05 ; 0.450557 -6.998351e-05 8.178300e-03 3.947875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 466 - C_Lyso_59 CE_Lyso_60 1 0.000000e+00 5.537496e-06 ; 0.364706 -5.537496e-06 4.681125e-04 7.132543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 467 + C_Lyso_59 CE_Lyso_60 1 0.000000e+00 4.449028e-06 ; 0.358115 -4.449028e-06 4.681125e-04 7.132543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 467 + C_Lyso_59 NZ_Lyso_60 1 0.000000e+00 1.212558e-06 ; 0.321348 -1.212558e-06 0.000000e+00 1.226293e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 460 468 C_Lyso_59 O_Lyso_60 1 0.000000e+00 4.749907e-06 ; 0.360073 -4.749907e-06 9.999982e-01 8.927431e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 460 470 C_Lyso_59 N_Lyso_61 1 0.000000e+00 6.689440e-07 ; 0.305808 -6.689440e-07 9.999776e-01 9.415088e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 460 471 C_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.215108e-06 ; 0.348551 -3.215108e-06 1.000000e+00 7.372912e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 460 472 @@ -32405,6 +36068,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_59 OD1_Lyso_61 1 0.000000e+00 3.300513e-07 ; 0.288325 -3.300513e-07 2.474316e-02 2.584452e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 460 475 C_Lyso_59 OD2_Lyso_61 1 0.000000e+00 3.300513e-07 ; 0.288325 -3.300513e-07 2.474316e-02 2.584452e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 460 476 C_Lyso_59 C_Lyso_61 1 3.185333e-03 1.378090e-05 ; 0.403664 1.840653e-01 9.956662e-01 2.883269e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 460 477 + C_Lyso_59 O_Lyso_61 1 0.000000e+00 4.993941e-07 ; 0.298449 -4.993941e-07 0.000000e+00 2.930935e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 460 478 C_Lyso_59 N_Lyso_62 1 1.775002e-03 2.625466e-06 ; 0.337547 3.000068e-01 1.000000e+00 3.110650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 460 479 C_Lyso_59 CA_Lyso_62 1 4.591664e-03 1.852602e-05 ; 0.398996 2.845104e-01 9.999858e-01 4.191300e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 460 480 C_Lyso_59 CB_Lyso_62 1 3.497724e-03 1.008450e-05 ; 0.377264 3.032889e-01 9.999800e-01 2.920210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 460 481 @@ -32419,13 +36083,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_59 O_Lyso_59 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 461 461 O_Lyso_59 CB_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999450e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 464 O_Lyso_59 CG_Lyso_60 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.231206e-02 6.416955e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 465 - O_Lyso_59 CD_Lyso_60 1 0.000000e+00 5.880406e-06 ; 0.366537 -5.880406e-06 2.200000e-07 1.496301e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 466 + O_Lyso_59 CD_Lyso_60 1 0.000000e+00 3.173205e-06 ; 0.348170 -3.173205e-06 2.200000e-07 1.496301e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 466 + O_Lyso_59 CE_Lyso_60 1 0.000000e+00 1.771315e-06 ; 0.331659 -1.771315e-06 0.000000e+00 3.659300e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 467 + O_Lyso_59 NZ_Lyso_60 1 0.000000e+00 8.223370e-07 ; 0.311115 -8.223370e-07 0.000000e+00 7.985185e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 461 468 O_Lyso_59 C_Lyso_60 1 0.000000e+00 3.957285e-07 ; 0.292718 -3.957285e-07 1.000000e+00 9.792685e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 469 O_Lyso_59 O_Lyso_60 1 0.000000e+00 2.477605e-06 ; 0.341064 -2.477605e-06 1.000000e+00 8.553332e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 461 470 O_Lyso_59 N_Lyso_61 1 0.000000e+00 1.235724e-06 ; 0.321855 -1.235724e-06 9.999849e-01 5.782705e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 461 471 O_Lyso_59 CA_Lyso_61 1 0.000000e+00 3.226878e-06 ; 0.348657 -3.226878e-06 9.999601e-01 4.233457e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 461 472 O_Lyso_59 CB_Lyso_61 1 0.000000e+00 1.658693e-06 ; 0.329848 -1.658693e-06 3.980712e-03 1.017735e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 461 473 - O_Lyso_59 CG_Lyso_61 1 0.000000e+00 9.705326e-07 ; 0.315441 -9.705326e-07 2.327600e-04 9.514105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 474 + O_Lyso_59 CG_Lyso_61 1 0.000000e+00 7.401128e-07 ; 0.308396 -7.401128e-07 2.327600e-04 9.514105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 474 O_Lyso_59 OD1_Lyso_61 1 0.000000e+00 1.146628e-05 ; 0.387512 -1.146628e-05 2.563134e-02 1.967714e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 461 475 O_Lyso_59 OD2_Lyso_61 1 0.000000e+00 1.146628e-05 ; 0.387512 -1.146628e-05 2.563134e-02 1.967714e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 461 476 O_Lyso_59 C_Lyso_61 1 1.773167e-03 3.649569e-06 ; 0.356655 2.153763e-01 9.721207e-01 1.541085e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 477 @@ -32441,7 +36107,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_59 N_Lyso_63 1 3.589792e-04 9.475444e-08 ; 0.253273 3.400000e-01 1.000000e+00 2.546225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 461 488 O_Lyso_59 CA_Lyso_63 1 1.957417e-03 2.817266e-06 ; 0.336014 3.400000e-01 1.000000e+00 1.172220e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 461 489 O_Lyso_59 CB_Lyso_63 1 9.897878e-04 7.245998e-07 ; 0.300211 3.380073e-01 9.999912e-01 1.497197e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 461 490 - O_Lyso_59 C_Lyso_63 1 0.000000e+00 1.039595e-06 ; 0.317253 -1.039595e-06 2.678900e-04 9.127500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 461 491 O_Lyso_59 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 461 492 O_Lyso_59 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 461 498 O_Lyso_59 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 461 499 @@ -32582,6 +36247,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_60 OD1_Lyso_61 1 0.000000e+00 7.342469e-07 ; 0.308191 -7.342469e-07 2.595038e-02 1.914804e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 462 475 N_Lyso_60 OD2_Lyso_61 1 0.000000e+00 7.342469e-07 ; 0.308191 -7.342469e-07 2.595038e-02 1.914804e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 462 476 N_Lyso_60 C_Lyso_61 1 2.095101e-03 1.051281e-05 ; 0.413764 1.043833e-01 3.607289e-01 4.840084e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 462 477 + N_Lyso_60 O_Lyso_61 1 0.000000e+00 2.750352e-07 ; 0.283976 -2.750352e-07 0.000000e+00 2.410811e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 462 478 N_Lyso_60 N_Lyso_62 1 3.343440e-03 1.081770e-05 ; 0.384583 2.583402e-01 7.276056e-01 5.046082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 462 479 N_Lyso_60 CA_Lyso_62 1 1.202255e-02 1.268152e-04 ; 0.468305 2.849454e-01 6.807689e-01 2.829560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 462 480 N_Lyso_60 CB_Lyso_62 1 5.486692e-03 4.453151e-05 ; 0.448290 1.690027e-01 3.723752e-02 9.847050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 462 481 @@ -32599,8 +36265,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_60 N_Lyso_62 1 0.000000e+00 4.618442e-06 ; 0.359232 -4.618442e-06 1.000000e+00 4.441335e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 463 479 CA_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.475932e-05 ; 0.413185 -2.475932e-05 9.999918e-01 4.457334e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 463 480 CA_Lyso_60 CB_Lyso_62 1 8.289535e-03 1.676439e-04 ; 0.521967 1.024737e-01 9.035719e-01 1.257745e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 481 - CA_Lyso_60 CG_Lyso_62 1 0.000000e+00 4.045615e-05 ; 0.430443 -4.045615e-05 7.674000e-05 1.320240e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 482 + CA_Lyso_60 CG_Lyso_62 1 0.000000e+00 2.619609e-05 ; 0.415132 -2.619609e-05 7.674000e-05 1.320240e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 463 482 + CA_Lyso_60 CD_Lyso_62 1 0.000000e+00 5.689230e-06 ; 0.365528 -5.689230e-06 0.000000e+00 1.124946e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 463 483 + CA_Lyso_60 OE1_Lyso_62 1 0.000000e+00 3.926117e-06 ; 0.354403 -3.926117e-06 0.000000e+00 4.317002e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 463 484 + CA_Lyso_60 OE2_Lyso_62 1 0.000000e+00 3.926117e-06 ; 0.354403 -3.926117e-06 0.000000e+00 4.317002e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 463 485 CA_Lyso_60 C_Lyso_62 1 9.039773e-03 1.168977e-04 ; 0.484479 1.747629e-01 8.496078e-01 2.942592e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 463 486 + CA_Lyso_60 O_Lyso_62 1 0.000000e+00 2.501991e-06 ; 0.341343 -2.501991e-06 0.000000e+00 3.190414e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 463 487 CA_Lyso_60 N_Lyso_63 1 4.642113e-03 1.946161e-05 ; 0.401554 2.768170e-01 9.999786e-01 4.860032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 463 488 CA_Lyso_60 CA_Lyso_63 1 6.459260e-03 5.056115e-05 ; 0.445594 2.062950e-01 9.999773e-01 1.887943e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 463 489 CA_Lyso_60 CB_Lyso_63 1 2.541878e-03 7.545491e-06 ; 0.379101 2.140731e-01 9.999877e-01 1.625519e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 463 490 @@ -32619,6 +36289,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_60 OD1_Lyso_61 1 0.000000e+00 4.978563e-06 ; 0.361486 -4.978563e-06 1.171362e-01 3.318308e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 475 CB_Lyso_60 OD2_Lyso_61 1 0.000000e+00 4.978563e-06 ; 0.361486 -4.978563e-06 1.171362e-01 3.318308e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 476 CB_Lyso_60 C_Lyso_61 1 0.000000e+00 1.248664e-04 ; 0.472829 -1.248664e-04 1.061587e-02 6.909904e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 477 + CB_Lyso_60 O_Lyso_61 1 0.000000e+00 2.160898e-06 ; 0.337199 -2.160898e-06 0.000000e+00 3.512552e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 464 478 + CB_Lyso_60 N_Lyso_62 1 0.000000e+00 3.307563e-06 ; 0.349375 -3.307563e-06 0.000000e+00 1.096415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 464 479 + CB_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.746661e-05 ; 0.416774 -2.746661e-05 0.000000e+00 1.477560e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 464 480 + CB_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.252970e-05 ; 0.390387 -1.252970e-05 0.000000e+00 7.735118e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 481 + CB_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.530718e-05 ; 0.396955 -1.530718e-05 0.000000e+00 8.187310e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 482 + CB_Lyso_60 CD_Lyso_62 1 0.000000e+00 4.068541e-06 ; 0.355457 -4.068541e-06 0.000000e+00 2.117467e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 483 + CB_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.314514e-06 ; 0.323517 -1.314514e-06 0.000000e+00 9.297330e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 484 + CB_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.314514e-06 ; 0.323517 -1.314514e-06 0.000000e+00 9.297330e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 464 485 + CB_Lyso_60 C_Lyso_62 1 0.000000e+00 3.990701e-06 ; 0.354885 -3.990701e-06 0.000000e+00 3.120790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 464 486 + CB_Lyso_60 O_Lyso_62 1 0.000000e+00 3.740117e-06 ; 0.352972 -3.740117e-06 0.000000e+00 3.802759e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 464 487 + CB_Lyso_60 N_Lyso_63 1 0.000000e+00 4.395275e-06 ; 0.357752 -4.395275e-06 0.000000e+00 5.182255e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 464 488 CB_Lyso_60 CA_Lyso_63 1 8.092190e-03 1.869921e-04 ; 0.533695 8.754854e-02 1.208554e-01 2.241947e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 464 489 CB_Lyso_60 CB_Lyso_63 1 7.847540e-03 8.678391e-05 ; 0.472010 1.774058e-01 5.282608e-01 1.738893e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 464 490 CB_Lyso_60 CG_Lyso_64 1 1.073971e-02 1.481876e-04 ; 0.489745 1.945868e-01 6.487428e-02 1.534320e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 464 496 @@ -32632,9 +36313,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_60 CG_Lyso_61 1 0.000000e+00 8.533041e-06 ; 0.378087 -8.533041e-06 7.572530e-02 3.854681e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 474 CG_Lyso_60 OD1_Lyso_61 1 0.000000e+00 1.433274e-06 ; 0.325857 -1.433274e-06 5.989739e-02 2.026116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 475 CG_Lyso_60 OD2_Lyso_61 1 0.000000e+00 1.433274e-06 ; 0.325857 -1.433274e-06 5.989739e-02 2.026116e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 476 + CG_Lyso_60 C_Lyso_61 1 0.000000e+00 6.600427e-06 ; 0.370082 -6.600427e-06 0.000000e+00 3.036719e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 477 + CG_Lyso_60 O_Lyso_61 1 0.000000e+00 3.736690e-06 ; 0.352945 -3.736690e-06 0.000000e+00 2.428948e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 465 478 + CG_Lyso_60 N_Lyso_62 1 0.000000e+00 3.288133e-06 ; 0.349204 -3.288133e-06 0.000000e+00 4.756651e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 479 + CG_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.777298e-05 ; 0.417159 -2.777298e-05 0.000000e+00 1.158405e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 480 + CG_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.404100e-05 ; 0.394109 -1.404100e-05 0.000000e+00 5.877397e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 481 + CG_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.444563e-05 ; 0.395043 -1.444563e-05 0.000000e+00 6.124433e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 482 + CG_Lyso_60 CD_Lyso_62 1 0.000000e+00 3.483945e-06 ; 0.350891 -3.483945e-06 0.000000e+00 1.829089e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 483 + CG_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.610748e-06 ; 0.329043 -1.610748e-06 0.000000e+00 9.607420e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 484 + CG_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.610748e-06 ; 0.329043 -1.610748e-06 0.000000e+00 9.607420e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 465 485 + CG_Lyso_60 C_Lyso_62 1 0.000000e+00 3.667124e-06 ; 0.352393 -3.667124e-06 0.000000e+00 1.524928e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 465 486 + CG_Lyso_60 O_Lyso_62 1 0.000000e+00 4.007174e-06 ; 0.355007 -4.007174e-06 0.000000e+00 2.081307e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 465 487 + CG_Lyso_60 N_Lyso_63 1 0.000000e+00 4.033162e-06 ; 0.355198 -4.033162e-06 0.000000e+00 2.720380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 488 CG_Lyso_60 CA_Lyso_63 1 6.708115e-03 1.505262e-04 ; 0.531091 7.473585e-02 5.990889e-02 1.422086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 489 CG_Lyso_60 CB_Lyso_63 1 7.299164e-03 7.815708e-05 ; 0.469479 1.704189e-01 3.376984e-01 1.271577e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 465 490 - CG_Lyso_60 N_Lyso_64 1 0.000000e+00 4.009093e-06 ; 0.355021 -4.009093e-06 7.965875e-04 3.881000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 465 493 CG_Lyso_60 CA_Lyso_64 1 1.608067e-02 3.706471e-04 ; 0.533469 1.744166e-01 4.132608e-02 3.747000e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 465 494 CG_Lyso_60 CB_Lyso_64 1 1.425199e-02 1.945882e-04 ; 0.488885 2.609604e-01 2.185085e-01 4.847650e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 495 CG_Lyso_60 CG_Lyso_64 1 4.338623e-03 2.064751e-05 ; 0.410128 2.279166e-01 1.156971e-01 1.320045e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 465 496 @@ -32649,16 +36341,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_60 CG_Lyso_61 1 0.000000e+00 1.640851e-06 ; 0.329551 -1.640851e-06 4.055296e-02 1.188310e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 474 CD_Lyso_60 OD1_Lyso_61 1 4.027149e-04 5.296905e-07 ; 0.331007 7.654435e-02 3.452758e-02 7.915660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 475 CD_Lyso_60 OD2_Lyso_61 1 4.027149e-04 5.296905e-07 ; 0.331007 7.654435e-02 3.452758e-02 7.915660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 476 - CD_Lyso_60 C_Lyso_61 1 0.000000e+00 5.169279e-06 ; 0.362621 -5.169279e-06 4.496275e-04 4.956363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 477 - CD_Lyso_60 CA_Lyso_63 1 0.000000e+00 3.221040e-05 ; 0.422344 -3.221040e-05 2.097625e-04 1.548028e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 489 + CD_Lyso_60 C_Lyso_61 1 0.000000e+00 4.041805e-06 ; 0.355261 -4.041805e-06 4.496275e-04 4.956363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 477 + CD_Lyso_60 O_Lyso_61 1 0.000000e+00 1.903830e-06 ; 0.333659 -1.903830e-06 0.000000e+00 8.555115e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 466 478 + CD_Lyso_60 N_Lyso_62 1 0.000000e+00 1.364533e-06 ; 0.324525 -1.364533e-06 0.000000e+00 8.866955e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 479 + CD_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.051898e-05 ; 0.406768 -2.051898e-05 0.000000e+00 4.111056e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 480 + CD_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.183580e-05 ; 0.388538 -1.183580e-05 0.000000e+00 3.496591e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 481 + CD_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.299926e-05 ; 0.391585 -1.299926e-05 0.000000e+00 4.138977e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 482 + CD_Lyso_60 CD_Lyso_62 1 0.000000e+00 4.388207e-06 ; 0.357704 -4.388207e-06 0.000000e+00 2.156666e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 483 + CD_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.774501e-06 ; 0.331708 -1.774501e-06 0.000000e+00 1.311297e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 484 + CD_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.774501e-06 ; 0.331708 -1.774501e-06 0.000000e+00 1.311297e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 485 + CD_Lyso_60 C_Lyso_62 1 0.000000e+00 2.799936e-06 ; 0.344558 -2.799936e-06 0.000000e+00 8.528852e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 486 + CD_Lyso_60 O_Lyso_62 1 0.000000e+00 3.091577e-06 ; 0.347415 -3.091577e-06 0.000000e+00 1.649980e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 466 487 + CD_Lyso_60 N_Lyso_63 1 0.000000e+00 3.798280e-06 ; 0.353426 -3.798280e-06 0.000000e+00 1.790940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 488 + CD_Lyso_60 CA_Lyso_63 1 0.000000e+00 2.283996e-05 ; 0.410416 -2.283996e-05 2.097625e-04 1.548028e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 489 CD_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.074787e-05 ; 0.385428 -1.074787e-05 1.492850e-03 1.344673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 466 490 - CD_Lyso_60 N_Lyso_64 1 0.000000e+00 7.662527e-06 ; 0.374712 -7.662527e-06 1.195000e-06 3.737300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 466 493 CD_Lyso_60 CA_Lyso_64 1 1.088608e-02 2.194573e-04 ; 0.521691 1.349997e-01 1.935613e-02 1.146512e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 466 494 CD_Lyso_60 CB_Lyso_64 1 5.438804e-03 4.064502e-05 ; 0.442165 1.819447e-01 4.776795e-02 1.408280e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 495 CD_Lyso_60 CG_Lyso_64 1 4.209896e-03 2.709570e-05 ; 0.431292 1.635244e-01 9.201841e-02 3.956455e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 496 CD_Lyso_60 CD_Lyso_64 1 2.047589e-03 5.897343e-06 ; 0.377198 1.777335e-01 1.055912e-01 3.453935e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 466 497 CD_Lyso_60 OE1_Lyso_64 1 9.296726e-04 1.266889e-06 ; 0.332967 1.705539e-01 5.944025e-02 2.232372e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 498 CD_Lyso_60 OE2_Lyso_64 1 9.296726e-04 1.266889e-06 ; 0.332967 1.705539e-01 5.944025e-02 2.232372e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 466 499 + CD_Lyso_60 CE_Lyso_65 1 0.000000e+00 1.587152e-05 ; 0.398154 -1.587152e-05 0.000000e+00 1.730810e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 466 507 + CD_Lyso_60 NZ_Lyso_65 1 0.000000e+00 6.437405e-06 ; 0.369311 -6.437405e-06 0.000000e+00 1.608338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 466 508 CE_Lyso_60 C_Lyso_60 1 0.000000e+00 6.333961e-07 ; 0.304420 -6.333961e-07 5.192426e-01 3.521434e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 469 CE_Lyso_60 O_Lyso_60 1 0.000000e+00 2.015656e-07 ; 0.276716 -2.015656e-07 5.439378e-02 5.776777e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 470 CE_Lyso_60 N_Lyso_61 1 0.000000e+00 4.620647e-07 ; 0.296523 -4.620647e-07 7.655783e-02 6.247388e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 471 @@ -32668,13 +36372,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_60 OD1_Lyso_61 1 3.248683e-04 2.710306e-07 ; 0.306821 9.735007e-02 4.306191e-02 6.615177e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 475 CE_Lyso_60 OD2_Lyso_61 1 3.248683e-04 2.710306e-07 ; 0.306821 9.735007e-02 4.306191e-02 6.615177e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 476 CE_Lyso_60 C_Lyso_61 1 0.000000e+00 3.897965e-05 ; 0.429111 -3.897965e-05 6.354125e-03 2.659013e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 477 - CE_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.843308e-05 ; 0.403150 -1.843308e-05 1.648725e-04 1.434967e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 467 490 + CE_Lyso_60 O_Lyso_61 1 0.000000e+00 2.336321e-06 ; 0.339399 -2.336321e-06 0.000000e+00 6.017864e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 478 + CE_Lyso_60 N_Lyso_62 1 0.000000e+00 4.298018e-06 ; 0.357086 -4.298018e-06 0.000000e+00 4.358585e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 479 + CE_Lyso_60 CA_Lyso_62 1 0.000000e+00 2.250379e-05 ; 0.409909 -2.250379e-05 0.000000e+00 4.075731e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 480 + CE_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.331204e-05 ; 0.392362 -1.331204e-05 0.000000e+00 3.228705e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 481 + CE_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.541101e-05 ; 0.397179 -1.541101e-05 0.000000e+00 3.952759e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 482 + CE_Lyso_60 CD_Lyso_62 1 0.000000e+00 6.321501e-06 ; 0.368753 -6.321501e-06 0.000000e+00 2.555204e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 483 + CE_Lyso_60 OE1_Lyso_62 1 0.000000e+00 3.252046e-06 ; 0.348883 -3.252046e-06 0.000000e+00 1.619481e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 484 + CE_Lyso_60 OE2_Lyso_62 1 0.000000e+00 3.252046e-06 ; 0.348883 -3.252046e-06 0.000000e+00 1.619481e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 485 + CE_Lyso_60 C_Lyso_62 1 0.000000e+00 2.843180e-06 ; 0.344998 -2.843180e-06 0.000000e+00 7.721607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 486 + CE_Lyso_60 O_Lyso_62 1 0.000000e+00 4.340046e-06 ; 0.357375 -4.340046e-06 0.000000e+00 1.274628e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 467 487 + CE_Lyso_60 N_Lyso_63 1 0.000000e+00 3.845300e-06 ; 0.353789 -3.845300e-06 0.000000e+00 1.947260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 467 488 + CE_Lyso_60 CA_Lyso_63 1 0.000000e+00 2.857271e-05 ; 0.418147 -2.857271e-05 0.000000e+00 1.536468e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 489 + CE_Lyso_60 CB_Lyso_63 1 0.000000e+00 1.461602e-05 ; 0.395430 -1.461602e-05 1.648725e-04 1.434967e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 467 490 CE_Lyso_60 CA_Lyso_64 1 5.048372e-03 6.343666e-05 ; 0.482168 1.004390e-01 1.652233e-02 2.391692e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 467 494 CE_Lyso_60 CB_Lyso_64 1 1.956479e-03 6.857859e-06 ; 0.389749 1.395411e-01 3.779967e-02 2.578382e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 495 CE_Lyso_60 CG_Lyso_64 1 3.931307e-03 2.500090e-05 ; 0.430431 1.545461e-01 9.165747e-02 4.684142e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 496 CE_Lyso_60 CD_Lyso_64 1 1.463995e-03 3.438068e-06 ; 0.364582 1.558493e-01 1.037258e-01 5.169617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 467 497 CE_Lyso_60 OE1_Lyso_64 1 4.504753e-04 3.169252e-07 ; 0.298227 1.600756e-01 6.945820e-02 3.191360e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 498 CE_Lyso_60 OE2_Lyso_64 1 4.504753e-04 3.169252e-07 ; 0.298227 1.600756e-01 6.945820e-02 3.191360e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 467 499 + CE_Lyso_60 CD_Lyso_65 1 0.000000e+00 1.580352e-05 ; 0.398012 -1.580352e-05 0.000000e+00 1.681647e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 506 + CE_Lyso_60 CE_Lyso_65 1 0.000000e+00 1.686761e-05 ; 0.400179 -1.686761e-05 0.000000e+00 2.639787e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 467 507 + CE_Lyso_60 NZ_Lyso_65 1 0.000000e+00 6.880562e-06 ; 0.371366 -6.880562e-06 0.000000e+00 2.542535e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 467 508 NZ_Lyso_60 C_Lyso_60 1 0.000000e+00 6.481245e-06 ; 0.369520 -6.481245e-06 8.088172e-02 3.530442e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 469 NZ_Lyso_60 O_Lyso_60 1 0.000000e+00 1.370299e-05 ; 0.393310 -1.370299e-05 1.007798e-02 1.651470e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 470 NZ_Lyso_60 N_Lyso_61 1 0.000000e+00 5.428780e-06 ; 0.364104 -5.428780e-06 1.749259e-02 1.449949e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 471 @@ -32683,11 +36402,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_60 CG_Lyso_61 1 3.213123e-04 3.274565e-07 ; 0.317228 7.882086e-02 2.208761e-02 4.846687e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 474 NZ_Lyso_60 OD1_Lyso_61 1 7.253505e-05 1.111394e-08 ; 0.231324 1.183499e-01 3.829650e-02 3.927465e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 475 NZ_Lyso_60 OD2_Lyso_61 1 7.253505e-05 1.111394e-08 ; 0.231324 1.183499e-01 3.829650e-02 3.927465e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 476 + NZ_Lyso_60 C_Lyso_61 1 0.000000e+00 1.456550e-06 ; 0.326295 -1.456550e-06 0.000000e+00 1.956412e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 477 + NZ_Lyso_60 O_Lyso_61 1 0.000000e+00 2.227870e-06 ; 0.338058 -2.227870e-06 0.000000e+00 3.645623e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 478 + NZ_Lyso_60 N_Lyso_62 1 0.000000e+00 1.679242e-06 ; 0.330187 -1.679242e-06 0.000000e+00 3.036987e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 479 + NZ_Lyso_60 CA_Lyso_62 1 0.000000e+00 1.143519e-05 ; 0.387424 -1.143519e-05 0.000000e+00 2.447129e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 468 480 + NZ_Lyso_60 CB_Lyso_62 1 0.000000e+00 7.358044e-06 ; 0.373448 -7.358044e-06 0.000000e+00 1.935542e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 481 + NZ_Lyso_60 CG_Lyso_62 1 0.000000e+00 1.067875e-05 ; 0.385221 -1.067875e-05 0.000000e+00 2.265138e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 482 + NZ_Lyso_60 CD_Lyso_62 1 0.000000e+00 2.330207e-06 ; 0.339325 -2.330207e-06 0.000000e+00 1.653628e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 483 + NZ_Lyso_60 OE1_Lyso_62 1 0.000000e+00 1.662986e-06 ; 0.329919 -1.662986e-06 0.000000e+00 1.135317e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 484 + NZ_Lyso_60 OE2_Lyso_62 1 0.000000e+00 1.662986e-06 ; 0.329919 -1.662986e-06 0.000000e+00 1.135317e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 485 + NZ_Lyso_60 C_Lyso_62 1 0.000000e+00 2.866898e-06 ; 0.345237 -2.866898e-06 0.000000e+00 2.841105e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 486 + NZ_Lyso_60 O_Lyso_62 1 0.000000e+00 2.296525e-06 ; 0.338914 -2.296525e-06 0.000000e+00 5.636040e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 468 487 + NZ_Lyso_60 N_Lyso_63 1 0.000000e+00 1.526509e-06 ; 0.327573 -1.526509e-06 0.000000e+00 1.565155e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 468 488 + NZ_Lyso_60 CA_Lyso_63 1 0.000000e+00 8.598351e-06 ; 0.378328 -8.598351e-06 0.000000e+00 8.857830e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 468 489 + NZ_Lyso_60 CB_Lyso_63 1 0.000000e+00 4.707915e-06 ; 0.359807 -4.707915e-06 0.000000e+00 9.359052e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 468 490 NZ_Lyso_60 CB_Lyso_64 1 2.249855e-03 8.936745e-06 ; 0.397958 1.416021e-01 3.406177e-02 2.233072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 495 NZ_Lyso_60 CG_Lyso_64 1 2.896499e-03 1.355466e-05 ; 0.408980 1.547385e-01 7.771757e-02 3.957072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 496 NZ_Lyso_60 CD_Lyso_64 1 5.374760e-04 4.478191e-07 ; 0.306754 1.612707e-01 9.866951e-02 4.430450e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 468 497 NZ_Lyso_60 OE1_Lyso_64 1 9.247893e-05 1.224026e-08 ; 0.225748 1.746766e-01 8.621533e-02 2.991002e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 498 NZ_Lyso_60 OE2_Lyso_64 1 9.247893e-05 1.224026e-08 ; 0.225748 1.746766e-01 8.621533e-02 2.991002e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 468 499 + NZ_Lyso_60 CD_Lyso_65 1 0.000000e+00 6.454897e-06 ; 0.369395 -6.454897e-06 0.000000e+00 1.637675e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 506 + NZ_Lyso_60 CE_Lyso_65 1 0.000000e+00 6.837727e-06 ; 0.371173 -6.837727e-06 0.000000e+00 2.432442e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 468 507 + NZ_Lyso_60 NZ_Lyso_65 1 0.000000e+00 2.764885e-06 ; 0.344196 -2.764885e-06 0.000000e+00 2.204437e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 468 508 C_Lyso_60 CG_Lyso_61 1 0.000000e+00 7.636861e-06 ; 0.374607 -7.636861e-06 9.045258e-01 9.229215e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 474 C_Lyso_60 OD1_Lyso_61 1 0.000000e+00 2.669140e-06 ; 0.343187 -2.669140e-06 3.716648e-01 3.501171e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 475 C_Lyso_60 OD2_Lyso_61 1 0.000000e+00 2.669140e-06 ; 0.343187 -2.669140e-06 3.716648e-01 3.501171e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 476 @@ -32695,7 +36431,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_60 N_Lyso_62 1 0.000000e+00 1.393316e-06 ; 0.325090 -1.393316e-06 1.000000e+00 9.798842e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 469 479 C_Lyso_60 CA_Lyso_62 1 0.000000e+00 5.191650e-06 ; 0.362751 -5.191650e-06 9.999741e-01 8.809007e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 469 480 C_Lyso_60 CB_Lyso_62 1 0.000000e+00 1.344680e-05 ; 0.392692 -1.344680e-05 5.364668e-01 2.479849e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 469 481 + C_Lyso_60 CG_Lyso_62 1 0.000000e+00 5.997103e-06 ; 0.367137 -5.997103e-06 0.000000e+00 2.045543e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 469 482 + C_Lyso_60 CD_Lyso_62 1 0.000000e+00 8.714947e-07 ; 0.312624 -8.714947e-07 0.000000e+00 8.274985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 483 + C_Lyso_60 OE1_Lyso_62 1 0.000000e+00 7.452526e-07 ; 0.308574 -7.452526e-07 0.000000e+00 3.024065e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 484 + C_Lyso_60 OE2_Lyso_62 1 0.000000e+00 7.452526e-07 ; 0.308574 -7.452526e-07 0.000000e+00 3.024065e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 469 485 C_Lyso_60 C_Lyso_62 1 2.928889e-03 1.361138e-05 ; 0.408507 1.575591e-01 9.807150e-01 4.729612e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 469 486 + C_Lyso_60 O_Lyso_62 1 0.000000e+00 5.086605e-07 ; 0.298907 -5.086605e-07 0.000000e+00 3.149092e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 469 487 C_Lyso_60 N_Lyso_63 1 1.540062e-03 2.460957e-06 ; 0.341922 2.409418e-01 1.000000e+00 9.692948e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 469 488 C_Lyso_60 CA_Lyso_63 1 3.539281e-03 1.441942e-05 ; 0.399643 2.171812e-01 9.999964e-01 1.531161e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 469 489 C_Lyso_60 CB_Lyso_63 1 2.578576e-03 7.203749e-06 ; 0.375287 2.307499e-01 9.998211e-01 1.179104e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 469 490 @@ -32716,9 +36457,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_60 O_Lyso_61 1 0.000000e+00 3.358363e-06 ; 0.349819 -3.358363e-06 9.999759e-01 9.655547e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 470 478 O_Lyso_60 N_Lyso_62 1 0.000000e+00 2.731714e-06 ; 0.343850 -2.731714e-06 9.980621e-01 8.027190e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 470 479 O_Lyso_60 CA_Lyso_62 1 0.000000e+00 5.915878e-06 ; 0.366720 -5.915878e-06 9.923982e-01 6.562294e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 470 480 - O_Lyso_60 CB_Lyso_62 1 0.000000e+00 2.548067e-06 ; 0.341862 -2.548067e-06 8.640050e-04 2.691188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 481 - O_Lyso_60 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 470 484 - O_Lyso_60 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 470 485 + O_Lyso_60 CB_Lyso_62 1 0.000000e+00 2.390501e-06 ; 0.340048 -2.390501e-06 8.640050e-04 2.691188e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 481 + O_Lyso_60 CG_Lyso_62 1 0.000000e+00 4.750374e-06 ; 0.360076 -4.750374e-06 0.000000e+00 2.550799e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 470 482 + O_Lyso_60 CD_Lyso_62 1 0.000000e+00 5.768257e-07 ; 0.302056 -5.768257e-07 0.000000e+00 3.796968e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 483 + O_Lyso_60 OE1_Lyso_62 1 0.000000e+00 5.186070e-06 ; 0.362719 -5.186070e-06 0.000000e+00 6.542982e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 484 + O_Lyso_60 OE2_Lyso_62 1 0.000000e+00 5.186070e-06 ; 0.362719 -5.186070e-06 0.000000e+00 6.542982e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 485 O_Lyso_60 C_Lyso_62 1 1.463427e-03 3.315310e-06 ; 0.362403 1.614945e-01 8.521951e-01 3.810079e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 486 O_Lyso_60 O_Lyso_62 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.462355e-01 1.023462e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 470 487 O_Lyso_60 N_Lyso_63 1 4.873519e-04 2.756649e-07 ; 0.287579 2.153991e-01 9.983219e-01 1.581928e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 470 488 @@ -32733,7 +36476,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_60 CD_Lyso_64 1 1.440971e-03 2.296573e-06 ; 0.341773 2.260322e-01 1.115769e-01 4.171225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 497 O_Lyso_60 OE1_Lyso_64 1 2.671458e-03 6.242849e-06 ; 0.364283 2.857945e-01 3.523762e-01 1.167410e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 498 O_Lyso_60 OE2_Lyso_64 1 2.671458e-03 6.242849e-06 ; 0.364283 2.857945e-01 3.523762e-01 1.167410e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 470 499 - O_Lyso_60 C_Lyso_64 1 0.000000e+00 1.016036e-06 ; 0.316647 -1.016036e-06 3.227800e-04 2.501250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 470 500 O_Lyso_60 O_Lyso_64 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 501 O_Lyso_60 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 510 O_Lyso_60 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 470 518 @@ -32866,8 +36608,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_61 OD2_Lyso_61 1 0.000000e+00 6.533511e-07 ; 0.305208 -6.533511e-07 7.511996e-01 7.528867e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 471 476 N_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.505516e-06 ; 0.351072 -3.505516e-06 1.000000e+00 9.998899e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 471 480 N_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.092328e-06 ; 0.362168 -5.092328e-06 6.090451e-01 1.706974e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 481 - N_Lyso_61 CG_Lyso_62 1 0.000000e+00 3.068989e-06 ; 0.347203 -3.068989e-06 7.305875e-04 9.249814e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 482 + N_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.687382e-06 ; 0.343382 -2.687382e-06 7.305875e-04 9.249814e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 471 482 N_Lyso_61 C_Lyso_62 1 2.801173e-03 1.388107e-05 ; 0.412902 1.413179e-01 4.112072e-01 2.710637e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 471 486 + N_Lyso_61 O_Lyso_62 1 0.000000e+00 1.685390e-07 ; 0.272620 -1.685390e-07 0.000000e+00 9.092827e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 471 487 N_Lyso_61 N_Lyso_63 1 3.794292e-03 1.187705e-05 ; 0.382469 3.030351e-01 7.673623e-01 2.251875e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 471 488 N_Lyso_61 CA_Lyso_63 1 1.313564e-02 1.325046e-04 ; 0.464833 3.255454e-01 7.615681e-01 1.449222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 471 489 N_Lyso_61 CB_Lyso_63 1 4.808155e-03 3.343025e-05 ; 0.436878 1.728850e-01 4.012587e-02 8.073075e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 471 490 @@ -32878,12 +36621,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_61 CD_Lyso_64 1 1.714589e-03 7.867682e-06 ; 0.407644 9.341427e-02 8.695407e-03 2.617250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 471 497 CA_Lyso_61 CB_Lyso_62 1 0.000000e+00 5.198503e-05 ; 0.439531 -5.198503e-05 9.999985e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 481 CA_Lyso_61 CG_Lyso_62 1 0.000000e+00 7.061814e-05 ; 0.450896 -7.061814e-05 1.000000e+00 8.534918e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 482 + CA_Lyso_61 CD_Lyso_62 1 0.000000e+00 8.778154e-06 ; 0.378981 -8.778154e-06 0.000000e+00 5.470922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 483 + CA_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.985513e-06 ; 0.334829 -1.985513e-06 0.000000e+00 9.404535e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 484 + CA_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.985513e-06 ; 0.334829 -1.985513e-06 0.000000e+00 9.404535e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 485 CA_Lyso_61 C_Lyso_62 1 0.000000e+00 8.507264e-06 ; 0.377992 -8.507264e-06 9.999846e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 486 CA_Lyso_61 O_Lyso_62 1 0.000000e+00 4.132274e-05 ; 0.431204 -4.132274e-05 1.360052e-01 6.636315e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 487 CA_Lyso_61 N_Lyso_63 1 0.000000e+00 3.704112e-06 ; 0.352688 -3.704112e-06 9.999673e-01 4.811852e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 488 CA_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.143335e-05 ; 0.408248 -2.143335e-05 9.999686e-01 4.572457e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 489 CA_Lyso_61 CB_Lyso_63 1 7.258892e-03 1.325362e-04 ; 0.513150 9.939079e-02 6.933590e-01 1.024123e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 472 490 CA_Lyso_61 C_Lyso_63 1 9.711609e-03 1.194991e-04 ; 0.480484 1.973140e-01 8.775728e-01 1.969408e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 491 + CA_Lyso_61 O_Lyso_63 1 0.000000e+00 2.471790e-06 ; 0.340997 -2.471790e-06 0.000000e+00 2.999052e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 492 CA_Lyso_61 N_Lyso_64 1 4.653352e-03 1.771489e-05 ; 0.395150 3.055859e-01 9.999851e-01 2.793965e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 493 CA_Lyso_61 CA_Lyso_64 1 7.342875e-03 5.469358e-05 ; 0.441921 2.464540e-01 9.999875e-01 8.717362e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 494 CA_Lyso_61 CB_Lyso_64 1 2.988874e-03 8.825823e-06 ; 0.378769 2.530463e-01 1.000000e+00 7.678902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 495 @@ -32892,6 +36639,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_61 OE1_Lyso_64 1 3.532190e-03 1.125839e-05 ; 0.383624 2.770459e-01 2.977792e-01 1.303367e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 498 CA_Lyso_61 OE2_Lyso_64 1 3.532190e-03 1.125839e-05 ; 0.383624 2.770459e-01 2.977792e-01 1.303367e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 472 499 CA_Lyso_61 C_Lyso_64 1 1.696987e-02 2.294510e-04 ; 0.488092 3.137670e-01 6.036313e-01 7.231350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 472 500 + CA_Lyso_61 O_Lyso_64 1 0.000000e+00 4.350558e-06 ; 0.357447 -4.350558e-06 0.000000e+00 1.965345e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 472 501 CA_Lyso_61 N_Lyso_65 1 1.189089e-02 1.057466e-04 ; 0.455172 3.342742e-01 8.956726e-01 3.224500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 472 502 CA_Lyso_61 CA_Lyso_65 1 3.732233e-02 1.043065e-03 ; 0.550880 3.338615e-01 8.885884e-01 3.934825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 472 503 CA_Lyso_61 CB_Lyso_65 1 2.525522e-02 4.914978e-04 ; 0.518635 3.244297e-01 7.411049e-01 3.860775e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 472 504 @@ -32902,28 +36650,47 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_61 CA_Lyso_62 1 0.000000e+00 3.081769e-05 ; 0.420791 -3.081769e-05 9.999788e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 480 CB_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.908188e-05 ; 0.404314 -1.908188e-05 9.104542e-01 5.666348e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 481 CB_Lyso_61 CG_Lyso_62 1 3.835407e-03 4.332536e-05 ; 0.473684 8.488300e-02 8.327707e-01 1.626150e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 482 + CB_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.648907e-06 ; 0.342970 -2.648907e-06 0.000000e+00 8.007697e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 483 + CB_Lyso_61 OE1_Lyso_62 1 0.000000e+00 1.748720e-06 ; 0.331304 -1.748720e-06 0.000000e+00 2.304055e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 484 + CB_Lyso_61 OE2_Lyso_62 1 0.000000e+00 1.748720e-06 ; 0.331304 -1.748720e-06 0.000000e+00 2.304055e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 485 CB_Lyso_61 C_Lyso_62 1 0.000000e+00 8.631621e-05 ; 0.458502 -8.631621e-05 4.033141e-02 6.102727e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 486 - CB_Lyso_61 N_Lyso_64 1 0.000000e+00 4.528356e-06 ; 0.358642 -4.528356e-06 8.176450e-04 3.726637e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 493 + CB_Lyso_61 O_Lyso_62 1 0.000000e+00 1.942845e-06 ; 0.334223 -1.942845e-06 0.000000e+00 2.320189e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 487 + CB_Lyso_61 N_Lyso_63 1 0.000000e+00 3.315433e-06 ; 0.349445 -3.315433e-06 0.000000e+00 1.237810e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 488 + CB_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.769361e-05 ; 0.417060 -2.769361e-05 0.000000e+00 1.642167e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 489 + CB_Lyso_61 CB_Lyso_63 1 0.000000e+00 9.506946e-06 ; 0.381508 -9.506946e-06 0.000000e+00 7.347577e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 473 490 + CB_Lyso_61 C_Lyso_63 1 0.000000e+00 3.633877e-06 ; 0.352126 -3.633877e-06 0.000000e+00 2.645119e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 491 + CB_Lyso_61 O_Lyso_63 1 0.000000e+00 2.935897e-06 ; 0.345922 -2.935897e-06 0.000000e+00 3.615033e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 492 + CB_Lyso_61 N_Lyso_64 1 0.000000e+00 4.210005e-06 ; 0.356470 -4.210005e-06 8.176450e-04 3.726637e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 473 493 CB_Lyso_61 CA_Lyso_64 1 1.181966e-02 2.565198e-04 ; 0.528144 1.361536e-01 1.907454e-01 1.388744e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 494 CB_Lyso_61 CB_Lyso_64 1 8.927317e-03 9.157608e-05 ; 0.466133 2.175704e-01 6.703855e-01 1.018813e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 495 CB_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.359687e-04 ; 0.476197 -1.359687e-04 2.262029e-02 1.205947e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 496 CB_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.903950e-05 ; 0.418712 -2.903950e-05 1.456656e-02 5.870262e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 497 CB_Lyso_61 OE1_Lyso_64 1 1.135825e-03 2.996121e-06 ; 0.371713 1.076473e-01 2.370206e-02 2.986625e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 498 CB_Lyso_61 OE2_Lyso_64 1 1.135825e-03 2.996121e-06 ; 0.371713 1.076473e-01 2.370206e-02 2.986625e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 473 499 + CB_Lyso_61 C_Lyso_64 1 0.000000e+00 6.454424e-06 ; 0.369393 -6.454424e-06 0.000000e+00 1.631805e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 473 500 + CB_Lyso_61 O_Lyso_64 1 0.000000e+00 2.200672e-06 ; 0.337712 -2.200672e-06 0.000000e+00 2.626860e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 473 501 CB_Lyso_61 CG_Lyso_65 1 1.031044e-02 1.437084e-04 ; 0.490570 1.849321e-01 7.409538e-02 2.110175e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 505 CB_Lyso_61 CD_Lyso_65 1 7.365400e-03 7.078983e-05 ; 0.461101 1.915852e-01 1.112773e-01 2.788270e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 506 CB_Lyso_61 CE_Lyso_65 1 3.285401e-03 1.579033e-05 ; 0.410803 1.708935e-01 1.356264e-01 5.060487e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 473 507 CB_Lyso_61 NZ_Lyso_65 1 1.551597e-03 3.763631e-06 ; 0.366554 1.599156e-01 9.148689e-02 4.216465e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 473 508 + CB_Lyso_61 CG_Lyso_66 1 0.000000e+00 3.233808e-05 ; 0.422483 -3.233808e-05 0.000000e+00 1.604972e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 473 514 CG_Lyso_61 O_Lyso_61 1 0.000000e+00 1.274788e-06 ; 0.322691 -1.274788e-06 4.680638e-01 6.190116e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 478 CG_Lyso_61 N_Lyso_62 1 0.000000e+00 2.354453e-06 ; 0.339618 -2.354453e-06 7.283293e-01 7.858475e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 474 479 CG_Lyso_61 CA_Lyso_62 1 0.000000e+00 2.027698e-05 ; 0.406366 -2.027698e-05 2.481100e-01 3.389936e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 480 CG_Lyso_61 CB_Lyso_62 1 0.000000e+00 1.101709e-05 ; 0.386224 -1.101709e-05 6.881992e-02 4.733458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 481 CG_Lyso_61 CG_Lyso_62 1 0.000000e+00 1.257004e-05 ; 0.390491 -1.257004e-05 1.019054e-01 2.870022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 482 - CG_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.813822e-06 ; 0.344700 -2.813822e-06 1.301642e-03 2.237977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 483 - CG_Lyso_61 CA_Lyso_64 1 0.000000e+00 2.183907e-05 ; 0.408887 -2.183907e-05 4.308500e-05 3.526035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 494 + CG_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.773455e-06 ; 0.344285 -2.773455e-06 1.301642e-03 2.237977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 483 + CG_Lyso_61 C_Lyso_62 1 0.000000e+00 1.996548e-06 ; 0.334983 -1.996548e-06 0.000000e+00 1.078512e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 486 + CG_Lyso_61 O_Lyso_62 1 0.000000e+00 7.092876e-07 ; 0.307304 -7.092876e-07 0.000000e+00 6.820345e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 487 + CG_Lyso_61 N_Lyso_63 1 0.000000e+00 1.163220e-06 ; 0.320237 -1.163220e-06 0.000000e+00 2.416171e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 474 488 + CG_Lyso_61 CA_Lyso_63 1 0.000000e+00 9.100229e-06 ; 0.380120 -9.100229e-06 0.000000e+00 3.975881e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 489 + CG_Lyso_61 CB_Lyso_63 1 0.000000e+00 3.992926e-06 ; 0.354901 -3.992926e-06 0.000000e+00 2.676931e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 474 490 + CG_Lyso_61 C_Lyso_63 1 0.000000e+00 2.965450e-06 ; 0.346211 -2.965450e-06 0.000000e+00 3.629020e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 491 + CG_Lyso_61 O_Lyso_63 1 0.000000e+00 3.754378e-07 ; 0.291437 -3.754378e-07 0.000000e+00 8.932520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 474 492 + CG_Lyso_61 CA_Lyso_64 1 0.000000e+00 1.483717e-05 ; 0.395925 -1.483717e-05 4.308500e-05 3.526035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 474 494 CG_Lyso_61 CB_Lyso_64 1 2.888104e-03 2.746991e-05 ; 0.460300 7.591165e-02 1.659118e-02 3.850222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 495 - CG_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.010444e-05 ; 0.383451 -1.010444e-05 9.169750e-05 4.505745e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 496 - CG_Lyso_61 CD_Lyso_64 1 0.000000e+00 3.047333e-06 ; 0.346998 -3.047333e-06 8.629025e-04 2.670887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 497 + CG_Lyso_61 CG_Lyso_64 1 0.000000e+00 7.437717e-06 ; 0.373783 -7.437717e-06 9.169750e-05 4.505745e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 496 + CG_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.843693e-06 ; 0.345004 -2.843693e-06 8.629025e-04 2.670887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 474 497 CG_Lyso_61 OE1_Lyso_64 1 6.307244e-04 1.292285e-06 ; 0.356385 7.695924e-02 7.088170e-03 1.612085e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 474 498 CG_Lyso_61 OE2_Lyso_64 1 6.307244e-04 1.292285e-06 ; 0.356385 7.695924e-02 7.088170e-03 1.612085e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 474 499 CG_Lyso_61 CG_Lyso_65 1 4.479914e-03 2.659000e-05 ; 0.425508 1.886953e-01 5.439397e-02 1.282327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 474 505 @@ -32940,15 +36707,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.498644e-06 ; 0.358446 -4.498644e-06 5.001577e-02 1.643560e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 482 OD1_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 484 OD1_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 485 - OD1_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 487 - OD1_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 492 - OD1_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.191721e-06 ; 0.356341 -4.191721e-06 4.504800e-04 2.263015e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 494 + OD1_Lyso_61 C_Lyso_62 1 0.000000e+00 4.851646e-07 ; 0.297731 -4.851646e-07 0.000000e+00 4.259789e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 475 486 + OD1_Lyso_61 O_Lyso_62 1 0.000000e+00 7.526236e-06 ; 0.374152 -7.526236e-06 0.000000e+00 1.096194e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 487 + OD1_Lyso_61 N_Lyso_63 1 0.000000e+00 3.947951e-07 ; 0.292661 -3.947951e-07 0.000000e+00 1.448885e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 475 488 + OD1_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.955285e-06 ; 0.346112 -2.955285e-06 0.000000e+00 2.418262e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 489 + OD1_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.024869e-06 ; 0.335377 -2.024869e-06 0.000000e+00 1.834286e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 475 490 + OD1_Lyso_61 C_Lyso_63 1 0.000000e+00 7.295531e-07 ; 0.308026 -7.295531e-07 0.000000e+00 2.593895e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 475 491 + OD1_Lyso_61 O_Lyso_63 1 0.000000e+00 7.218661e-06 ; 0.372853 -7.218661e-06 0.000000e+00 1.904235e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 492 + OD1_Lyso_61 CA_Lyso_64 1 0.000000e+00 3.537571e-06 ; 0.351338 -3.537571e-06 2.839750e-05 2.026870e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 494 OD1_Lyso_61 CB_Lyso_64 1 9.460035e-04 3.009133e-06 ; 0.383494 7.435053e-02 9.724717e-03 2.325582e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 495 OD1_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.761162e-06 ; 0.331500 -1.761162e-06 1.630192e-03 2.740110e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 496 OD1_Lyso_61 OE1_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 498 OD1_Lyso_61 OE2_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 475 499 - OD1_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 475 501 - OD1_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.201658e-06 ; 0.356412 -4.201658e-06 2.813325e-04 2.179875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 475 503 + OD1_Lyso_61 O_Lyso_64 1 0.000000e+00 2.478087e-06 ; 0.341070 -2.478087e-06 0.000000e+00 1.646965e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 475 501 OD1_Lyso_61 CG_Lyso_65 1 1.337496e-03 2.937021e-06 ; 0.360525 1.522712e-01 2.698706e-02 8.819475e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 505 OD1_Lyso_61 CD_Lyso_65 1 8.044143e-04 8.962053e-07 ; 0.321974 1.805062e-01 4.646377e-02 1.262977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 506 OD1_Lyso_61 CE_Lyso_65 1 3.969537e-04 2.412997e-07 ; 0.291051 1.632536e-01 5.565790e-02 2.405585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 475 507 @@ -33089,15 +36860,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.498644e-06 ; 0.358446 -4.498644e-06 5.001577e-02 1.643560e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 482 OD2_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 484 OD2_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.076832e-06 ; 0.336086 -2.076832e-06 2.854092e-03 4.129757e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 485 - OD2_Lyso_61 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 487 - OD2_Lyso_61 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 492 - OD2_Lyso_61 CA_Lyso_64 1 0.000000e+00 4.191721e-06 ; 0.356341 -4.191721e-06 4.504800e-04 2.263015e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 494 + OD2_Lyso_61 C_Lyso_62 1 0.000000e+00 4.851646e-07 ; 0.297731 -4.851646e-07 0.000000e+00 4.259789e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 476 486 + OD2_Lyso_61 O_Lyso_62 1 0.000000e+00 7.526236e-06 ; 0.374152 -7.526236e-06 0.000000e+00 1.096194e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 487 + OD2_Lyso_61 N_Lyso_63 1 0.000000e+00 3.947951e-07 ; 0.292661 -3.947951e-07 0.000000e+00 1.448885e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 476 488 + OD2_Lyso_61 CA_Lyso_63 1 0.000000e+00 2.955285e-06 ; 0.346112 -2.955285e-06 0.000000e+00 2.418262e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 489 + OD2_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.024869e-06 ; 0.335377 -2.024869e-06 0.000000e+00 1.834286e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 476 490 + OD2_Lyso_61 C_Lyso_63 1 0.000000e+00 7.295531e-07 ; 0.308026 -7.295531e-07 0.000000e+00 2.593895e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 476 491 + OD2_Lyso_61 O_Lyso_63 1 0.000000e+00 7.218661e-06 ; 0.372853 -7.218661e-06 0.000000e+00 1.904235e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 492 + OD2_Lyso_61 CA_Lyso_64 1 0.000000e+00 3.537571e-06 ; 0.351338 -3.537571e-06 2.839750e-05 2.026870e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 494 OD2_Lyso_61 CB_Lyso_64 1 9.460035e-04 3.009133e-06 ; 0.383494 7.435053e-02 9.724717e-03 2.325582e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 495 OD2_Lyso_61 CG_Lyso_64 1 0.000000e+00 1.761162e-06 ; 0.331500 -1.761162e-06 1.630192e-03 2.740110e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 496 OD2_Lyso_61 OE1_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 498 OD2_Lyso_61 OE2_Lyso_64 1 1.668111e-03 3.952525e-06 ; 0.365125 1.760011e-01 1.459921e-01 4.937345e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 476 499 - OD2_Lyso_61 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 476 501 - OD2_Lyso_61 CA_Lyso_65 1 0.000000e+00 4.201658e-06 ; 0.356412 -4.201658e-06 2.813325e-04 2.179875e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 476 503 + OD2_Lyso_61 O_Lyso_64 1 0.000000e+00 2.478087e-06 ; 0.341070 -2.478087e-06 0.000000e+00 1.646965e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 476 501 OD2_Lyso_61 CG_Lyso_65 1 1.337496e-03 2.937021e-06 ; 0.360525 1.522712e-01 2.698706e-02 8.819475e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 505 OD2_Lyso_61 CD_Lyso_65 1 8.044143e-04 8.962053e-07 ; 0.321974 1.805062e-01 4.646377e-02 1.262977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 506 OD2_Lyso_61 CE_Lyso_65 1 3.969537e-04 2.412997e-07 ; 0.291051 1.632536e-01 5.565790e-02 2.405585e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 476 507 @@ -33230,18 +37005,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_61 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 476 1283 OD2_Lyso_61 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 476 1284 C_Lyso_61 CG_Lyso_62 1 0.000000e+00 2.535151e-05 ; 0.414000 -2.535151e-05 1.000000e+00 9.995852e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 482 + C_Lyso_61 CD_Lyso_62 1 0.000000e+00 2.240030e-06 ; 0.338211 -2.240030e-06 0.000000e+00 1.399698e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 483 + C_Lyso_61 OE1_Lyso_62 1 0.000000e+00 4.103776e-07 ; 0.293606 -4.103776e-07 0.000000e+00 1.682957e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 484 + C_Lyso_61 OE2_Lyso_62 1 0.000000e+00 4.103776e-07 ; 0.293606 -4.103776e-07 0.000000e+00 1.682957e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 485 C_Lyso_61 O_Lyso_62 1 0.000000e+00 4.212913e-06 ; 0.356491 -4.212913e-06 1.000000e+00 8.946565e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 477 487 C_Lyso_61 N_Lyso_63 1 0.000000e+00 1.170456e-06 ; 0.320403 -1.170456e-06 1.000000e+00 9.417158e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 488 C_Lyso_61 CA_Lyso_63 1 0.000000e+00 4.521321e-06 ; 0.358596 -4.521321e-06 9.999965e-01 7.505812e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 489 C_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.058319e-05 ; 0.384933 -1.058319e-05 3.031244e-01 1.598606e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 477 490 C_Lyso_61 C_Lyso_63 1 3.418622e-03 1.541512e-05 ; 0.406458 1.895375e-01 9.891291e-01 2.578061e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 491 + C_Lyso_61 O_Lyso_63 1 0.000000e+00 5.092645e-07 ; 0.298936 -5.092645e-07 0.000000e+00 2.492492e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 477 492 C_Lyso_61 N_Lyso_64 1 1.720459e-03 2.505909e-06 ; 0.336682 2.953000e-01 9.999812e-01 3.405480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 493 C_Lyso_61 CA_Lyso_64 1 4.420449e-03 1.724475e-05 ; 0.396764 2.832800e-01 9.999958e-01 4.291755e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 494 C_Lyso_61 CB_Lyso_64 1 3.371896e-03 9.470199e-06 ; 0.375619 3.001438e-01 9.991518e-01 3.099832e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 495 C_Lyso_61 CG_Lyso_64 1 5.248989e-03 3.618915e-05 ; 0.436265 1.903325e-01 1.564689e-01 4.016288e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 477 496 - C_Lyso_61 CD_Lyso_64 1 0.000000e+00 2.737662e-06 ; 0.343913 -2.737662e-06 1.015177e-03 4.259700e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 497 - C_Lyso_61 OE1_Lyso_64 1 0.000000e+00 7.581790e-07 ; 0.309016 -7.581790e-07 6.050625e-04 3.666275e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 498 - C_Lyso_61 OE2_Lyso_64 1 0.000000e+00 7.581790e-07 ; 0.309016 -7.581790e-07 6.050625e-04 3.666275e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 477 499 C_Lyso_61 C_Lyso_64 1 7.498792e-03 4.262772e-05 ; 0.422458 3.297847e-01 8.215442e-01 1.813875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 477 500 C_Lyso_61 N_Lyso_65 1 3.096149e-03 7.050023e-06 ; 0.362712 3.399330e-01 9.987109e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 477 502 C_Lyso_61 CA_Lyso_65 1 1.097918e-02 8.867746e-05 ; 0.447927 3.398341e-01 9.968126e-01 8.074000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 477 503 @@ -33253,20 +37029,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 O_Lyso_61 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 478 O_Lyso_61 CB_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999931e-01 9.999551e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 481 O_Lyso_61 CG_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.470429e-01 6.368326e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 482 - O_Lyso_61 OE1_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 484 - O_Lyso_61 OE2_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 485 + O_Lyso_61 CD_Lyso_62 1 0.000000e+00 6.735085e-07 ; 0.305982 -6.735085e-07 0.000000e+00 4.270831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 483 + O_Lyso_61 OE1_Lyso_62 1 0.000000e+00 4.659557e-06 ; 0.359497 -4.659557e-06 0.000000e+00 7.162568e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 484 + O_Lyso_61 OE2_Lyso_62 1 0.000000e+00 4.659557e-06 ; 0.359497 -4.659557e-06 0.000000e+00 7.162568e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 485 O_Lyso_61 C_Lyso_62 1 0.000000e+00 5.741520e-07 ; 0.301939 -5.741520e-07 9.999927e-01 9.807045e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 486 O_Lyso_61 O_Lyso_62 1 0.000000e+00 3.050538e-06 ; 0.347028 -3.050538e-06 9.999803e-01 8.597717e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 478 487 O_Lyso_61 N_Lyso_63 1 0.000000e+00 2.519832e-06 ; 0.341545 -2.519832e-06 9.987266e-01 5.992721e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 478 488 O_Lyso_61 CA_Lyso_63 1 0.000000e+00 5.982819e-06 ; 0.367064 -5.982819e-06 9.952782e-01 4.555534e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 478 489 - O_Lyso_61 CB_Lyso_63 1 0.000000e+00 2.038429e-06 ; 0.335563 -2.038429e-06 2.762350e-04 1.673850e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 478 490 + O_Lyso_61 CB_Lyso_63 1 0.000000e+00 1.658721e-06 ; 0.329848 -1.658721e-06 2.762350e-04 1.673850e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 478 490 O_Lyso_61 C_Lyso_63 1 1.911267e-03 4.356375e-06 ; 0.362772 2.096320e-01 8.755388e-01 1.550195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 491 O_Lyso_61 O_Lyso_63 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.660662e-01 6.997306e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 478 492 O_Lyso_61 N_Lyso_64 1 5.867320e-04 3.021299e-07 ; 0.283112 2.848563e-01 9.978288e-01 4.154510e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 478 493 O_Lyso_61 CA_Lyso_64 1 1.229087e-03 1.394466e-06 ; 0.322952 2.708304e-01 1.000000e+00 5.453532e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 478 494 O_Lyso_61 CB_Lyso_64 1 1.031311e-03 9.525852e-07 ; 0.312070 2.791358e-01 9.994395e-01 4.645432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 495 O_Lyso_61 CG_Lyso_64 1 2.504034e-03 6.994703e-06 ; 0.375280 2.241048e-01 4.624429e-01 6.197560e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 496 - O_Lyso_61 CD_Lyso_64 1 0.000000e+00 8.627646e-07 ; 0.312362 -8.627646e-07 1.407422e-03 1.868562e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 497 + O_Lyso_61 CD_Lyso_64 1 0.000000e+00 8.597945e-07 ; 0.312272 -8.597945e-07 1.407422e-03 1.868562e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 497 O_Lyso_61 OE1_Lyso_64 1 2.729062e-03 1.250488e-05 ; 0.407547 1.488975e-01 9.730454e-02 5.543712e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 498 O_Lyso_61 OE2_Lyso_64 1 2.729062e-03 1.250488e-05 ; 0.407547 1.488975e-01 9.730454e-02 5.543712e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 478 499 O_Lyso_61 C_Lyso_64 1 1.707711e-03 2.145084e-06 ; 0.328477 3.398790e-01 9.976745e-01 6.121625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 500 @@ -33278,7 +37055,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 CD_Lyso_65 1 1.175160e-03 1.304937e-06 ; 0.321797 2.645724e-01 2.342360e-01 5.496300e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 506 O_Lyso_61 CE_Lyso_65 1 7.462926e-04 5.729577e-07 ; 0.302600 2.430165e-01 1.547075e-01 1.032110e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 478 507 O_Lyso_61 NZ_Lyso_65 1 2.112350e-04 6.845930e-08 ; 0.262086 1.629443e-01 3.313987e-02 1.119222e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 478 508 - O_Lyso_61 C_Lyso_65 1 0.000000e+00 1.428479e-06 ; 0.325766 -1.428479e-06 1.235250e-05 2.010000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 478 509 O_Lyso_61 O_Lyso_65 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 510 O_Lyso_61 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 518 O_Lyso_61 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 478 529 @@ -33407,15 +37183,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_61 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 1283 O_Lyso_61 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 478 1284 N_Lyso_62 CD_Lyso_62 1 0.000000e+00 1.306178e-05 ; 0.391742 -1.306178e-05 9.988225e-01 6.798007e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 479 483 - N_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.012627e-06 ; 0.316559 -1.012627e-06 1.750837e-03 3.615869e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 484 - N_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.012627e-06 ; 0.316559 -1.012627e-06 1.750837e-03 3.615869e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 485 + N_Lyso_62 OE1_Lyso_62 1 0.000000e+00 8.824176e-07 ; 0.312948 -8.824176e-07 0.000000e+00 3.525720e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 484 + N_Lyso_62 OE2_Lyso_62 1 0.000000e+00 8.824176e-07 ; 0.312948 -8.824176e-07 0.000000e+00 3.525720e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 479 485 N_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.156291e-06 ; 0.356089 -4.156291e-06 9.999978e-01 9.999509e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 489 N_Lyso_62 CB_Lyso_63 1 0.000000e+00 4.236889e-06 ; 0.356660 -4.236889e-06 3.827624e-01 1.890008e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 479 490 N_Lyso_62 C_Lyso_63 1 2.469247e-03 1.223068e-05 ; 0.412871 1.246288e-01 4.518345e-01 4.106389e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 479 491 + N_Lyso_62 O_Lyso_63 1 0.000000e+00 2.354243e-07 ; 0.280320 -2.354243e-07 0.000000e+00 2.084093e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 479 492 N_Lyso_62 N_Lyso_64 1 3.223821e-03 9.696814e-06 ; 0.379935 2.679494e-01 8.279280e-01 4.772512e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 479 493 N_Lyso_62 CA_Lyso_64 1 1.188028e-02 1.173942e-04 ; 0.463237 3.005711e-01 7.726259e-01 2.377417e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 494 N_Lyso_62 CB_Lyso_64 1 6.623115e-03 5.098649e-05 ; 0.444357 2.150847e-01 9.038285e-02 9.528700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 495 - N_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.436006e-06 ; 0.358027 -4.436006e-06 5.095325e-04 1.970352e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 496 + N_Lyso_62 CG_Lyso_64 1 0.000000e+00 3.851924e-06 ; 0.353840 -3.851924e-06 5.095325e-04 1.970352e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 496 N_Lyso_62 N_Lyso_65 1 2.819888e-03 1.081489e-05 ; 0.395638 1.838153e-01 4.951868e-02 3.160000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 479 502 N_Lyso_62 CA_Lyso_65 1 1.158482e-02 1.305984e-04 ; 0.473523 2.569099e-01 2.021242e-01 1.920250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 479 503 N_Lyso_62 CB_Lyso_65 1 7.851798e-03 4.876635e-05 ; 0.428738 3.160516e-01 6.307597e-01 1.561600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 479 504 @@ -33431,8 +37208,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_62 N_Lyso_64 1 0.000000e+00 3.889600e-06 ; 0.354127 -3.889600e-06 1.000000e+00 3.947869e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 480 493 CA_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.169532e-05 ; 0.408662 -2.169532e-05 1.000000e+00 3.800929e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 480 494 CA_Lyso_62 CB_Lyso_64 1 8.246193e-03 1.617806e-04 ; 0.519332 1.050801e-01 8.557701e-01 1.132936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 495 - CA_Lyso_62 CG_Lyso_64 1 0.000000e+00 2.667166e-05 ; 0.415755 -2.667166e-05 1.322490e-03 1.226546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 496 + CA_Lyso_62 CG_Lyso_64 1 0.000000e+00 2.625473e-05 ; 0.415210 -2.625473e-05 1.322490e-03 1.226546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 496 + CA_Lyso_62 CD_Lyso_64 1 0.000000e+00 5.449208e-06 ; 0.364218 -5.449208e-06 0.000000e+00 1.188324e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 480 497 + CA_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.879781e-06 ; 0.354052 -3.879781e-06 0.000000e+00 3.944792e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 480 498 + CA_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.879781e-06 ; 0.354052 -3.879781e-06 0.000000e+00 3.944792e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 480 499 CA_Lyso_62 C_Lyso_64 1 9.868521e-03 1.224234e-04 ; 0.481137 1.988748e-01 8.840196e-01 1.925179e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 480 500 + CA_Lyso_62 O_Lyso_64 1 0.000000e+00 2.311952e-06 ; 0.339103 -2.311952e-06 0.000000e+00 2.648153e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 480 501 CA_Lyso_62 N_Lyso_65 1 5.260975e-03 2.092290e-05 ; 0.398039 3.307125e-01 9.999769e-01 1.722800e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 480 502 CA_Lyso_62 CA_Lyso_65 1 8.357931e-03 6.748257e-05 ; 0.447901 2.587891e-01 1.000000e+00 6.875540e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 480 503 CA_Lyso_62 CB_Lyso_65 1 3.271378e-03 1.036318e-05 ; 0.383231 2.581716e-01 1.000000e+00 6.957725e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 480 504 @@ -33450,39 +37231,103 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_62 CA_Lyso_63 1 0.000000e+00 2.520739e-05 ; 0.413803 -2.520739e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 489 CB_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.640945e-05 ; 0.399262 -1.640945e-05 9.294081e-01 3.465395e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 490 CB_Lyso_62 C_Lyso_63 1 0.000000e+00 7.862141e-05 ; 0.454948 -7.862141e-05 4.650200e-02 5.362764e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 491 + CB_Lyso_62 O_Lyso_63 1 0.000000e+00 1.955115e-06 ; 0.334399 -1.955115e-06 0.000000e+00 2.527126e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 481 492 + CB_Lyso_62 N_Lyso_64 1 0.000000e+00 3.064700e-06 ; 0.347162 -3.064700e-06 0.000000e+00 9.569578e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 481 493 + CB_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.550390e-05 ; 0.414207 -2.550390e-05 0.000000e+00 1.140910e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 494 + CB_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.120886e-05 ; 0.386780 -1.120886e-05 0.000000e+00 5.882343e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 495 + CB_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.456026e-05 ; 0.395304 -1.456026e-05 0.000000e+00 6.821699e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 496 + CB_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.593345e-06 ; 0.351797 -3.593345e-06 0.000000e+00 1.704978e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 497 + CB_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.260887e-06 ; 0.322396 -1.260887e-06 0.000000e+00 7.550940e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 481 498 + CB_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.260887e-06 ; 0.322396 -1.260887e-06 0.000000e+00 7.550940e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 481 499 + CB_Lyso_62 C_Lyso_64 1 0.000000e+00 3.283599e-06 ; 0.349164 -3.283599e-06 0.000000e+00 1.786750e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 481 500 + CB_Lyso_62 O_Lyso_64 1 0.000000e+00 2.442888e-06 ; 0.340663 -2.442888e-06 0.000000e+00 2.661522e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 481 501 + CB_Lyso_62 N_Lyso_65 1 0.000000e+00 3.828528e-06 ; 0.353660 -3.828528e-06 0.000000e+00 1.889995e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 481 502 CB_Lyso_62 CA_Lyso_65 1 1.068881e-02 2.522424e-04 ; 0.535568 1.132350e-01 8.574520e-02 9.703050e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 503 CB_Lyso_62 CB_Lyso_65 1 1.153984e-02 1.453175e-04 ; 0.482340 2.290983e-01 5.927706e-01 7.216360e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 504 CB_Lyso_62 CG_Lyso_65 1 4.042518e-03 3.980960e-05 ; 0.462973 1.026257e-01 5.611498e-02 7.788232e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 505 CB_Lyso_62 CD_Lyso_65 1 6.800944e-03 7.433178e-05 ; 0.471087 1.555621e-01 1.410196e-01 7.067262e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 506 CB_Lyso_62 CE_Lyso_65 1 2.362502e-03 1.282066e-05 ; 0.419202 1.088363e-01 6.915331e-02 8.516687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 507 CB_Lyso_62 NZ_Lyso_65 1 2.203288e-03 1.631619e-05 ; 0.441494 7.438131e-02 2.379218e-02 5.686325e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 481 508 - CB_Lyso_62 CB_Lyso_66 1 0.000000e+00 1.586950e-05 ; 0.398150 -1.586950e-05 1.200557e-03 5.572025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 481 513 CB_Lyso_62 CG_Lyso_66 1 2.047775e-02 4.089397e-04 ; 0.520870 2.563571e-01 4.356925e-01 3.139140e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 481 514 CB_Lyso_62 CD1_Lyso_66 1 8.890419e-03 1.100595e-04 ; 0.480969 1.795383e-01 7.304368e-02 2.307737e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 515 CB_Lyso_62 CD2_Lyso_66 1 8.890419e-03 1.100595e-04 ; 0.480969 1.795383e-01 7.304368e-02 2.307737e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 481 516 CG_Lyso_62 O_Lyso_62 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.928493e-01 9.719470e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 487 CG_Lyso_62 N_Lyso_63 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.999761e-01 9.894675e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 488 CG_Lyso_62 CA_Lyso_63 1 0.000000e+00 4.075289e-04 ; 0.521811 -4.075289e-04 6.386316e-01 8.086881e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 489 + CG_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.002717e-05 ; 0.383205 -1.002717e-05 0.000000e+00 1.198762e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 490 + CG_Lyso_62 O_Lyso_63 1 0.000000e+00 3.456718e-06 ; 0.350662 -3.456718e-06 0.000000e+00 1.836867e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 492 + CG_Lyso_62 N_Lyso_64 1 0.000000e+00 3.319563e-06 ; 0.349481 -3.319563e-06 0.000000e+00 5.396422e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 493 + CG_Lyso_62 CA_Lyso_64 1 0.000000e+00 2.709904e-05 ; 0.416306 -2.709904e-05 0.000000e+00 1.035419e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 494 + CG_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.338061e-05 ; 0.392530 -1.338061e-05 0.000000e+00 5.588447e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 495 + CG_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.681460e-05 ; 0.400074 -1.681460e-05 0.000000e+00 6.329999e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 496 + CG_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.921878e-06 ; 0.354371 -3.921878e-06 0.000000e+00 1.966962e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 497 + CG_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.428765e-06 ; 0.325772 -1.428765e-06 0.000000e+00 9.886578e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 482 498 + CG_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.428765e-06 ; 0.325772 -1.428765e-06 0.000000e+00 9.886578e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 482 499 + CG_Lyso_62 C_Lyso_64 1 0.000000e+00 3.335440e-06 ; 0.349620 -3.335440e-06 0.000000e+00 1.418790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 500 + CG_Lyso_62 O_Lyso_64 1 0.000000e+00 3.620085e-06 ; 0.352014 -3.620085e-06 0.000000e+00 2.115960e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 482 501 + CG_Lyso_62 N_Lyso_65 1 0.000000e+00 3.760675e-06 ; 0.353133 -3.760675e-06 0.000000e+00 1.675000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 482 502 + CG_Lyso_62 CA_Lyso_65 1 0.000000e+00 1.310960e-05 ; 0.391861 -1.310960e-05 0.000000e+00 8.369300e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 503 CG_Lyso_62 CB_Lyso_65 1 9.113642e-03 1.338349e-04 ; 0.494857 1.551510e-01 1.459168e-01 7.370765e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 504 CG_Lyso_62 CG_Lyso_65 1 3.805588e-03 4.385040e-05 ; 0.475253 8.256764e-02 4.044064e-02 8.256625e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 505 CG_Lyso_62 CD_Lyso_65 1 6.270682e-03 5.905390e-05 ; 0.459539 1.664643e-01 2.088412e-01 8.485532e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 506 CG_Lyso_62 CE_Lyso_65 1 1.459517e-03 4.305176e-06 ; 0.378701 1.236993e-01 1.087315e-01 1.006013e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 482 507 CG_Lyso_62 NZ_Lyso_65 1 1.404993e-03 4.393668e-06 ; 0.382407 1.123211e-01 6.390513e-02 7.359890e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 482 508 - CG_Lyso_62 CG_Lyso_66 1 0.000000e+00 4.537097e-05 ; 0.434575 -4.537097e-05 2.881950e-04 4.683062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 514 - CG_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.637456e-05 ; 0.399191 -1.637456e-05 2.395100e-04 3.773555e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 515 - CG_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.637456e-05 ; 0.399191 -1.637456e-05 2.395100e-04 3.773555e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 516 + CG_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.754519e-05 ; 0.427772 -3.754519e-05 2.881950e-04 4.683062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 482 514 + CG_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.312012e-05 ; 0.391888 -1.312012e-05 0.000000e+00 3.575593e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 515 + CG_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.312012e-05 ; 0.391888 -1.312012e-05 0.000000e+00 3.575593e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 482 516 + CG_Lyso_62 CZ_Lyso_67 1 0.000000e+00 6.375666e-06 ; 0.369015 -6.375666e-06 0.000000e+00 1.504312e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 482 527 CD_Lyso_62 C_Lyso_62 1 0.000000e+00 3.956422e-05 ; 0.429644 -3.956422e-05 1.265712e-01 7.226867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 486 + CD_Lyso_62 O_Lyso_62 1 0.000000e+00 7.857322e-07 ; 0.309937 -7.857322e-07 0.000000e+00 1.233618e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 487 + CD_Lyso_62 N_Lyso_63 1 0.000000e+00 1.474399e-06 ; 0.326626 -1.474399e-06 0.000000e+00 1.016131e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 483 488 + CD_Lyso_62 CA_Lyso_63 1 0.000000e+00 8.964412e-06 ; 0.379644 -8.964412e-06 0.000000e+00 6.909635e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 489 + CD_Lyso_62 CB_Lyso_63 1 0.000000e+00 5.589392e-06 ; 0.364990 -5.589392e-06 0.000000e+00 4.760325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 490 + CD_Lyso_62 C_Lyso_63 1 0.000000e+00 8.027587e-07 ; 0.310491 -8.027587e-07 0.000000e+00 6.835730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 491 + CD_Lyso_62 O_Lyso_63 1 0.000000e+00 4.773783e-07 ; 0.297330 -4.773783e-07 0.000000e+00 2.536747e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 492 + CD_Lyso_62 N_Lyso_64 1 0.000000e+00 1.639416e-06 ; 0.329527 -1.639416e-06 0.000000e+00 2.546475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 483 493 + CD_Lyso_62 CA_Lyso_64 1 0.000000e+00 5.730378e-06 ; 0.365748 -5.730378e-06 0.000000e+00 1.287804e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 494 + CD_Lyso_62 CB_Lyso_64 1 0.000000e+00 3.352213e-06 ; 0.349766 -3.352213e-06 0.000000e+00 1.574611e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 495 + CD_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.267249e-06 ; 0.356872 -4.267249e-06 0.000000e+00 2.225820e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 496 + CD_Lyso_62 CD_Lyso_64 1 0.000000e+00 1.069720e-06 ; 0.318009 -1.069720e-06 0.000000e+00 9.006607e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 497 + CD_Lyso_62 OE1_Lyso_64 1 0.000000e+00 2.968808e-07 ; 0.285791 -2.968808e-07 0.000000e+00 5.835457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 483 498 + CD_Lyso_62 OE2_Lyso_64 1 0.000000e+00 2.968808e-07 ; 0.285791 -2.968808e-07 0.000000e+00 5.835457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 483 499 + CD_Lyso_62 C_Lyso_64 1 0.000000e+00 2.807618e-06 ; 0.344637 -2.807618e-06 0.000000e+00 2.438990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 500 + CD_Lyso_62 O_Lyso_64 1 0.000000e+00 5.345921e-07 ; 0.300148 -5.345921e-07 0.000000e+00 8.465460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 483 501 + CD_Lyso_62 CA_Lyso_65 1 0.000000e+00 1.528269e-05 ; 0.396902 -1.528269e-05 0.000000e+00 4.408347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 503 + CD_Lyso_62 CB_Lyso_65 1 0.000000e+00 7.473100e-06 ; 0.373931 -7.473100e-06 0.000000e+00 4.673470e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 504 + CD_Lyso_62 CG_Lyso_65 1 0.000000e+00 7.632394e-06 ; 0.374589 -7.632394e-06 0.000000e+00 5.509315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 505 + CD_Lyso_62 CD_Lyso_65 1 0.000000e+00 4.721454e-06 ; 0.359893 -4.721454e-06 0.000000e+00 7.803232e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 506 CD_Lyso_62 CE_Lyso_65 1 0.000000e+00 3.916088e-05 ; 0.429277 -3.916088e-05 7.404352e-03 8.832600e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 483 507 CD_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.382101e-06 ; 0.324872 -1.382101e-06 2.714405e-03 7.362495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 483 508 + CD_Lyso_62 CG_Lyso_66 1 0.000000e+00 1.550911e-05 ; 0.397389 -1.550911e-05 0.000000e+00 4.938192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 483 514 + CD_Lyso_62 CD1_Lyso_66 1 0.000000e+00 5.519049e-06 ; 0.364604 -5.519049e-06 0.000000e+00 4.318627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 515 + CD_Lyso_62 CD2_Lyso_66 1 0.000000e+00 5.519049e-06 ; 0.364604 -5.519049e-06 0.000000e+00 4.318627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 483 516 + CD_Lyso_62 CZ_Lyso_67 1 0.000000e+00 2.661706e-06 ; 0.343107 -2.661706e-06 0.000000e+00 1.689135e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 483 527 OE1_Lyso_62 OE1_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 484 OE1_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 485 - OE1_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 487 - OE1_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 492 - OE1_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 498 - OE1_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 499 - OE1_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 501 - OE1_Lyso_62 CE_Lyso_65 1 0.000000e+00 4.195172e-06 ; 0.356366 -4.195172e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 507 - OE1_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 510 + OE1_Lyso_62 C_Lyso_62 1 0.000000e+00 5.652539e-07 ; 0.301546 -5.652539e-07 0.000000e+00 4.042239e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 486 + OE1_Lyso_62 O_Lyso_62 1 0.000000e+00 3.429361e-06 ; 0.350430 -3.429361e-06 0.000000e+00 1.208976e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 487 + OE1_Lyso_62 N_Lyso_63 1 0.000000e+00 5.464693e-07 ; 0.300698 -5.464693e-07 0.000000e+00 1.506217e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 484 488 + OE1_Lyso_62 CA_Lyso_63 1 0.000000e+00 1.756622e-06 ; 0.331428 -1.756622e-06 0.000000e+00 1.096116e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 489 + OE1_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.250252e-06 ; 0.322169 -1.250252e-06 0.000000e+00 1.718502e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 490 + OE1_Lyso_62 C_Lyso_63 1 0.000000e+00 7.248425e-07 ; 0.307860 -7.248425e-07 0.000000e+00 2.477180e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 491 + OE1_Lyso_62 O_Lyso_63 1 0.000000e+00 4.923354e-06 ; 0.361151 -4.923354e-06 0.000000e+00 4.604901e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 492 + OE1_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.960330e-06 ; 0.354659 -3.960330e-06 0.000000e+00 4.614192e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 494 + OE1_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.204053e-06 ; 0.321159 -1.204053e-06 0.000000e+00 7.450660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 495 + OE1_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.899742e-06 ; 0.333599 -1.899742e-06 0.000000e+00 1.045433e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 496 + OE1_Lyso_62 CD_Lyso_64 1 0.000000e+00 2.803557e-07 ; 0.284430 -2.803557e-07 0.000000e+00 5.598697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 484 497 + OE1_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 484 498 + OE1_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 484 499 + OE1_Lyso_62 O_Lyso_64 1 0.000000e+00 4.815657e-06 ; 0.360486 -4.815657e-06 0.000000e+00 1.753459e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 501 + OE1_Lyso_62 CA_Lyso_65 1 0.000000e+00 3.713177e-06 ; 0.352760 -3.713177e-06 0.000000e+00 2.852520e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 503 + OE1_Lyso_62 CB_Lyso_65 1 0.000000e+00 1.796510e-06 ; 0.332049 -1.796510e-06 0.000000e+00 2.790702e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 504 + OE1_Lyso_62 CG_Lyso_65 1 0.000000e+00 1.855647e-06 ; 0.332947 -1.855647e-06 0.000000e+00 3.537490e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 505 + OE1_Lyso_62 CD_Lyso_65 1 0.000000e+00 1.943953e-06 ; 0.334239 -1.943953e-06 0.000000e+00 5.040480e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 506 + OE1_Lyso_62 CE_Lyso_65 1 0.000000e+00 2.756025e-06 ; 0.344104 -2.756025e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 484 507 + OE1_Lyso_62 NZ_Lyso_65 1 0.000000e+00 7.923853e-07 ; 0.310154 -7.923853e-07 0.000000e+00 4.810800e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 484 508 + OE1_Lyso_62 O_Lyso_65 1 0.000000e+00 2.440365e-06 ; 0.340634 -2.440365e-06 0.000000e+00 1.487815e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 484 510 + OE1_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.808721e-06 ; 0.353507 -3.808721e-06 0.000000e+00 3.435360e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 484 514 + OE1_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 515 + OE1_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 484 516 OE1_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 518 OE1_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 529 OE1_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 484 534 @@ -33610,13 +37455,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_62 O1_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 1283 OE1_Lyso_62 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 484 1284 OE2_Lyso_62 OE2_Lyso_62 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 485 - OE2_Lyso_62 O_Lyso_62 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 487 - OE2_Lyso_62 O_Lyso_63 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 492 - OE2_Lyso_62 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 498 - OE2_Lyso_62 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 485 499 - OE2_Lyso_62 O_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 501 - OE2_Lyso_62 CE_Lyso_65 1 0.000000e+00 4.195172e-06 ; 0.356366 -4.195172e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 507 - OE2_Lyso_62 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 510 + OE2_Lyso_62 C_Lyso_62 1 0.000000e+00 5.652539e-07 ; 0.301546 -5.652539e-07 0.000000e+00 4.042239e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 486 + OE2_Lyso_62 O_Lyso_62 1 0.000000e+00 3.429361e-06 ; 0.350430 -3.429361e-06 0.000000e+00 1.208976e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 487 + OE2_Lyso_62 N_Lyso_63 1 0.000000e+00 5.464693e-07 ; 0.300698 -5.464693e-07 0.000000e+00 1.506217e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 485 488 + OE2_Lyso_62 CA_Lyso_63 1 0.000000e+00 1.756622e-06 ; 0.331428 -1.756622e-06 0.000000e+00 1.096116e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 489 + OE2_Lyso_62 CB_Lyso_63 1 0.000000e+00 1.250252e-06 ; 0.322169 -1.250252e-06 0.000000e+00 1.718502e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 490 + OE2_Lyso_62 C_Lyso_63 1 0.000000e+00 7.248425e-07 ; 0.307860 -7.248425e-07 0.000000e+00 2.477180e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 491 + OE2_Lyso_62 O_Lyso_63 1 0.000000e+00 4.923354e-06 ; 0.361151 -4.923354e-06 0.000000e+00 4.604901e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 492 + OE2_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.960330e-06 ; 0.354659 -3.960330e-06 0.000000e+00 4.614192e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 494 + OE2_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.204053e-06 ; 0.321159 -1.204053e-06 0.000000e+00 7.450660e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 495 + OE2_Lyso_62 CG_Lyso_64 1 0.000000e+00 1.899742e-06 ; 0.333599 -1.899742e-06 0.000000e+00 1.045433e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 496 + OE2_Lyso_62 CD_Lyso_64 1 0.000000e+00 2.803557e-07 ; 0.284430 -2.803557e-07 0.000000e+00 5.598697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 485 497 + OE2_Lyso_62 OE1_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 485 498 + OE2_Lyso_62 OE2_Lyso_64 1 0.000000e+00 3.727111e-06 ; 0.352870 -3.727111e-06 0.000000e+00 1.990128e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 485 499 + OE2_Lyso_62 O_Lyso_64 1 0.000000e+00 4.815657e-06 ; 0.360486 -4.815657e-06 0.000000e+00 1.753459e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 501 + OE2_Lyso_62 CA_Lyso_65 1 0.000000e+00 3.713177e-06 ; 0.352760 -3.713177e-06 0.000000e+00 2.852520e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 503 + OE2_Lyso_62 CB_Lyso_65 1 0.000000e+00 1.796510e-06 ; 0.332049 -1.796510e-06 0.000000e+00 2.790702e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 504 + OE2_Lyso_62 CG_Lyso_65 1 0.000000e+00 1.855647e-06 ; 0.332947 -1.855647e-06 0.000000e+00 3.537490e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 505 + OE2_Lyso_62 CD_Lyso_65 1 0.000000e+00 1.943953e-06 ; 0.334239 -1.943953e-06 0.000000e+00 5.040480e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 506 + OE2_Lyso_62 CE_Lyso_65 1 0.000000e+00 2.756025e-06 ; 0.344104 -2.756025e-06 4.492500e-06 6.692305e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 485 507 + OE2_Lyso_62 NZ_Lyso_65 1 0.000000e+00 7.923853e-07 ; 0.310154 -7.923853e-07 0.000000e+00 4.810800e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 485 508 + OE2_Lyso_62 O_Lyso_65 1 0.000000e+00 2.440365e-06 ; 0.340634 -2.440365e-06 0.000000e+00 1.487815e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 485 510 + OE2_Lyso_62 CG_Lyso_66 1 0.000000e+00 3.808721e-06 ; 0.353507 -3.808721e-06 0.000000e+00 3.435360e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 485 514 + OE2_Lyso_62 CD1_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 515 + OE2_Lyso_62 CD2_Lyso_66 1 0.000000e+00 1.352034e-06 ; 0.324277 -1.352034e-06 0.000000e+00 2.969560e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 485 516 OE2_Lyso_62 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 518 OE2_Lyso_62 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 529 OE2_Lyso_62 OD1_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 485 534 @@ -33747,15 +37609,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_62 N_Lyso_64 1 0.000000e+00 1.057529e-06 ; 0.317705 -1.057529e-06 9.999964e-01 9.162234e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 493 C_Lyso_62 CA_Lyso_64 1 0.000000e+00 3.893264e-06 ; 0.354155 -3.893264e-06 1.000000e+00 7.246573e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 494 C_Lyso_62 CB_Lyso_64 1 0.000000e+00 1.277617e-05 ; 0.391021 -1.277617e-05 5.900805e-01 1.694885e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 495 - C_Lyso_62 CG_Lyso_64 1 0.000000e+00 6.588171e-06 ; 0.370024 -6.588171e-06 5.347500e-04 1.528190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 496 + C_Lyso_62 CG_Lyso_64 1 0.000000e+00 5.628551e-06 ; 0.365202 -5.628551e-06 5.347500e-04 1.528190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 496 + C_Lyso_62 CD_Lyso_64 1 0.000000e+00 3.090031e-06 ; 0.347400 -3.090031e-06 0.000000e+00 4.966042e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 497 + C_Lyso_62 OE1_Lyso_64 1 0.000000e+00 6.949512e-07 ; 0.306782 -6.949512e-07 0.000000e+00 1.849607e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 486 498 + C_Lyso_62 OE2_Lyso_64 1 0.000000e+00 6.949512e-07 ; 0.306782 -6.949512e-07 0.000000e+00 1.849607e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 486 499 C_Lyso_62 C_Lyso_64 1 3.197074e-03 1.398313e-05 ; 0.404398 1.827431e-01 9.909714e-01 2.943620e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 500 + C_Lyso_62 O_Lyso_64 1 0.000000e+00 4.624897e-07 ; 0.296546 -4.624897e-07 0.000000e+00 2.334195e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 486 501 C_Lyso_62 N_Lyso_65 1 1.789437e-03 2.583948e-06 ; 0.336198 3.098055e-01 9.999863e-01 2.576075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 502 C_Lyso_62 CA_Lyso_65 1 4.719155e-03 1.924925e-05 ; 0.399722 2.892375e-01 1.000000e+00 3.826925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 503 C_Lyso_62 CB_Lyso_65 1 3.308190e-03 9.309536e-06 ; 0.375742 2.938954e-01 9.994792e-01 3.497020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 504 C_Lyso_62 CG_Lyso_65 1 4.151584e-03 1.883717e-05 ; 0.406881 2.287453e-01 3.087815e-01 3.784717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 505 C_Lyso_62 CD_Lyso_65 1 6.494672e-03 5.062891e-05 ; 0.445287 2.082840e-01 1.053468e-01 1.914247e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 506 C_Lyso_62 CE_Lyso_65 1 3.759493e-03 2.483928e-05 ; 0.433180 1.422524e-01 4.054825e-02 2.625265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 486 507 - C_Lyso_62 NZ_Lyso_65 1 0.000000e+00 3.070854e-06 ; 0.347220 -3.070854e-06 6.367025e-04 2.098510e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 486 508 + C_Lyso_62 NZ_Lyso_65 1 0.000000e+00 2.746621e-06 ; 0.344006 -2.746621e-06 6.367025e-04 2.098510e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 486 508 C_Lyso_62 C_Lyso_65 1 7.734083e-03 4.731631e-05 ; 0.427662 3.160435e-01 6.306612e-01 5.013500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 486 509 C_Lyso_62 N_Lyso_66 1 3.560709e-03 9.335719e-06 ; 0.371337 3.395199e-01 9.908035e-01 4.864000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 486 511 C_Lyso_62 CA_Lyso_66 1 1.230376e-02 1.116144e-04 ; 0.456682 3.390748e-01 9.823548e-01 6.934500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 486 512 @@ -33770,8 +37636,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 N_Lyso_64 1 0.000000e+00 1.942816e-06 ; 0.334223 -1.942816e-06 9.999883e-01 5.784630e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 493 O_Lyso_62 CA_Lyso_64 1 0.000000e+00 4.255162e-06 ; 0.356788 -4.255162e-06 9.997100e-01 4.395788e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 487 494 O_Lyso_62 CB_Lyso_64 1 0.000000e+00 2.088692e-06 ; 0.336245 -2.088692e-06 2.499632e-03 1.749372e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 495 - O_Lyso_62 OE1_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 498 - O_Lyso_62 OE2_Lyso_64 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 499 + O_Lyso_62 CG_Lyso_64 1 0.000000e+00 4.308502e-06 ; 0.357158 -4.308502e-06 0.000000e+00 1.732156e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 496 + O_Lyso_62 CD_Lyso_64 1 0.000000e+00 4.916327e-07 ; 0.298060 -4.916327e-07 0.000000e+00 2.453363e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 497 + O_Lyso_62 OE1_Lyso_64 1 0.000000e+00 4.996527e-06 ; 0.361595 -4.996527e-06 0.000000e+00 4.593147e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 487 498 + O_Lyso_62 OE2_Lyso_64 1 0.000000e+00 4.996527e-06 ; 0.361595 -4.996527e-06 0.000000e+00 4.593147e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 487 499 O_Lyso_62 C_Lyso_64 1 1.630980e-03 3.401281e-06 ; 0.357437 1.955215e-01 9.567070e-01 2.222343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 500 O_Lyso_62 O_Lyso_64 1 2.411337e-03 1.557473e-05 ; 0.431546 9.333305e-02 4.491675e-01 7.454639e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 487 501 O_Lyso_62 N_Lyso_65 1 5.144626e-04 2.399750e-07 ; 0.278485 2.757285e-01 9.998992e-01 4.962505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 502 @@ -33780,7 +37648,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 CG_Lyso_65 1 1.241813e-03 1.644279e-06 ; 0.331375 2.344643e-01 6.481152e-01 7.116077e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 505 O_Lyso_62 CD_Lyso_65 1 1.674678e-03 4.416322e-06 ; 0.371696 1.587602e-01 8.646258e-02 4.074490e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 506 O_Lyso_62 CE_Lyso_65 1 1.291391e-03 5.150363e-06 ; 0.398226 8.095013e-02 2.394002e-02 5.042275e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 487 507 - O_Lyso_62 NZ_Lyso_65 1 0.000000e+00 1.405549e-06 ; 0.325327 -1.405549e-06 3.894250e-05 3.808532e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 487 508 + O_Lyso_62 NZ_Lyso_65 1 0.000000e+00 9.493560e-07 ; 0.314861 -9.493560e-07 3.894250e-05 3.808532e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 487 508 O_Lyso_62 C_Lyso_65 1 1.871459e-03 2.576394e-06 ; 0.333533 3.398509e-01 9.971347e-01 5.839150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 509 O_Lyso_62 O_Lyso_65 1 6.352412e-03 4.235720e-05 ; 0.433842 2.381716e-01 4.613307e-01 4.716487e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 487 510 O_Lyso_62 N_Lyso_66 1 4.239565e-04 1.321611e-07 ; 0.260394 3.400000e-01 1.000000e+00 1.194225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 487 511 @@ -33789,7 +37657,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 CG_Lyso_66 1 1.435491e-03 1.535105e-06 ; 0.319784 3.355854e-01 9.837560e-01 1.543155e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 487 514 O_Lyso_62 CD1_Lyso_66 1 2.134232e-03 3.529845e-06 ; 0.343890 3.226023e-01 7.154973e-01 1.130655e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 487 515 O_Lyso_62 CD2_Lyso_66 1 2.134232e-03 3.529845e-06 ; 0.343890 3.226023e-01 7.154973e-01 1.130655e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 487 516 - O_Lyso_62 C_Lyso_66 1 0.000000e+00 1.226297e-06 ; 0.321650 -1.226297e-06 6.115750e-05 4.996500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 487 517 O_Lyso_62 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 518 O_Lyso_62 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 529 O_Lyso_62 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 487 534 @@ -33918,11 +37785,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_62 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 487 1284 N_Lyso_63 CA_Lyso_64 1 0.000000e+00 4.160595e-06 ; 0.356120 -4.160595e-06 1.000000e+00 9.998997e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 494 N_Lyso_63 CB_Lyso_64 1 0.000000e+00 6.009064e-06 ; 0.367198 -6.009064e-06 5.618219e-01 2.095565e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 495 - N_Lyso_63 CG_Lyso_64 1 0.000000e+00 3.762727e-06 ; 0.353149 -3.762727e-06 3.436650e-04 1.237274e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 496 + N_Lyso_63 CG_Lyso_64 1 0.000000e+00 2.957362e-06 ; 0.346132 -2.957362e-06 3.436650e-04 1.237274e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 496 + N_Lyso_63 CD_Lyso_64 1 0.000000e+00 1.560476e-06 ; 0.328174 -1.560476e-06 0.000000e+00 1.808070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 488 497 N_Lyso_63 C_Lyso_64 1 2.500817e-03 1.256143e-05 ; 0.413834 1.244700e-01 3.825571e-01 3.487419e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 488 500 + N_Lyso_63 O_Lyso_64 1 0.000000e+00 2.004196e-07 ; 0.276585 -2.004196e-07 0.000000e+00 1.387989e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 488 501 N_Lyso_63 N_Lyso_65 1 3.774970e-03 1.200341e-05 ; 0.383470 2.967989e-01 7.610851e-01 2.518217e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 488 502 N_Lyso_63 CA_Lyso_65 1 1.332812e-02 1.395211e-04 ; 0.467712 3.183007e-01 6.586572e-01 1.214695e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 503 N_Lyso_63 CB_Lyso_65 1 6.034377e-03 4.765502e-05 ; 0.446251 1.910277e-01 5.689085e-02 7.277275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 504 + N_Lyso_63 CE_Lyso_65 1 0.000000e+00 3.739609e-06 ; 0.352968 -3.739609e-06 0.000000e+00 1.613362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 507 + N_Lyso_63 NZ_Lyso_65 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.823107e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 488 508 N_Lyso_63 N_Lyso_66 1 1.314678e-03 5.208776e-06 ; 0.397789 8.295511e-02 7.110220e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 488 511 N_Lyso_63 CA_Lyso_66 1 9.334331e-03 1.069767e-04 ; 0.474826 2.036184e-01 7.248748e-02 1.523000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 488 512 N_Lyso_63 CB_Lyso_66 1 7.599528e-03 4.938005e-05 ; 0.431977 2.923895e-01 4.000554e-01 3.068225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 488 513 @@ -33931,14 +37802,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_63 CD2_Lyso_66 1 4.896663e-03 2.565490e-05 ; 0.416753 2.336524e-01 1.291980e-01 6.720200e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 488 516 CA_Lyso_63 CB_Lyso_64 1 0.000000e+00 5.405314e-05 ; 0.440963 -5.405314e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 495 CA_Lyso_63 CG_Lyso_64 1 0.000000e+00 1.536606e-04 ; 0.481076 -1.536606e-04 2.213903e-01 8.650815e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 496 + CA_Lyso_63 CD_Lyso_64 1 0.000000e+00 9.176471e-06 ; 0.380385 -9.176471e-06 0.000000e+00 6.288195e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 497 + CA_Lyso_63 OE1_Lyso_64 1 0.000000e+00 2.243301e-06 ; 0.338252 -2.243301e-06 0.000000e+00 1.157046e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 489 498 + CA_Lyso_63 OE2_Lyso_64 1 0.000000e+00 2.243301e-06 ; 0.338252 -2.243301e-06 0.000000e+00 1.157046e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 489 499 CA_Lyso_63 C_Lyso_64 1 0.000000e+00 9.494210e-06 ; 0.381465 -9.494210e-06 9.999893e-01 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 500 CA_Lyso_63 O_Lyso_64 1 0.000000e+00 5.419617e-05 ; 0.441060 -5.419617e-05 6.907997e-02 6.740373e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 501 CA_Lyso_63 N_Lyso_65 1 0.000000e+00 4.236723e-06 ; 0.356658 -4.236723e-06 9.999609e-01 4.546548e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 502 CA_Lyso_63 CA_Lyso_65 1 0.000000e+00 2.490439e-05 ; 0.413387 -2.490439e-05 1.000000e+00 4.315895e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 503 CA_Lyso_63 CB_Lyso_65 1 8.194726e-03 1.631266e-04 ; 0.520593 1.029163e-01 8.439303e-01 1.164765e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 504 CA_Lyso_63 CG_Lyso_65 1 0.000000e+00 2.780930e-04 ; 0.505455 -2.780930e-04 1.549329e-02 1.374321e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 505 - CA_Lyso_63 CD_Lyso_65 1 0.000000e+00 3.123380e-05 ; 0.421262 -3.123380e-05 1.479075e-04 4.572207e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 506 + CA_Lyso_63 CD_Lyso_65 1 0.000000e+00 2.016441e-05 ; 0.406177 -2.016441e-05 1.479075e-04 4.572207e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 506 + CA_Lyso_63 CE_Lyso_65 1 0.000000e+00 2.205776e-05 ; 0.409226 -2.205776e-05 0.000000e+00 4.865462e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 507 + CA_Lyso_63 NZ_Lyso_65 1 0.000000e+00 9.941202e-06 ; 0.382930 -9.941202e-06 0.000000e+00 3.195789e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 489 508 CA_Lyso_63 C_Lyso_65 1 9.011323e-03 1.209356e-04 ; 0.487485 1.678661e-01 7.678509e-01 3.036859e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 509 + CA_Lyso_63 O_Lyso_65 1 0.000000e+00 2.709355e-06 ; 0.343615 -2.709355e-06 0.000000e+00 3.975177e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 510 CA_Lyso_63 N_Lyso_66 1 5.106072e-03 2.402462e-05 ; 0.409350 2.713046e-01 1.000000e+00 5.403992e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 511 CA_Lyso_63 CA_Lyso_66 1 7.578507e-03 6.904478e-05 ; 0.457009 2.079584e-01 9.999971e-01 1.828505e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 512 CA_Lyso_63 CB_Lyso_66 1 3.284730e-03 1.258966e-05 ; 0.395596 2.142523e-01 1.000000e+00 1.619943e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 513 @@ -33946,27 +37823,60 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_63 CD1_Lyso_66 1 4.947275e-03 2.834684e-05 ; 0.423016 2.158577e-01 7.671463e-01 1.204929e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 489 515 CA_Lyso_63 CD2_Lyso_66 1 4.947275e-03 2.834684e-05 ; 0.423016 2.158577e-01 7.671463e-01 1.204929e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 489 516 CA_Lyso_63 C_Lyso_66 1 1.556878e-02 2.248573e-04 ; 0.493487 2.694898e-01 3.835568e-01 2.146400e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 517 + CA_Lyso_63 O_Lyso_66 1 0.000000e+00 4.843320e-06 ; 0.360658 -4.843320e-06 0.000000e+00 4.271037e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 489 518 CA_Lyso_63 N_Lyso_67 1 1.210638e-02 1.089602e-04 ; 0.456081 3.362794e-01 9.309089e-01 2.230175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 489 519 CA_Lyso_63 CA_Lyso_67 1 3.512541e-02 9.139533e-04 ; 0.544357 3.374884e-01 9.777727e-01 1.478620e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 489 520 CA_Lyso_63 CB_Lyso_67 1 2.226002e-02 3.720436e-04 ; 0.505644 3.329641e-01 9.709073e-01 1.601792e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 489 521 + CA_Lyso_63 CE1_Lyso_67 1 0.000000e+00 1.478680e-05 ; 0.395813 -1.478680e-05 0.000000e+00 3.438127e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 525 + CA_Lyso_63 CE2_Lyso_67 1 0.000000e+00 1.478680e-05 ; 0.395813 -1.478680e-05 0.000000e+00 3.438127e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 526 + CA_Lyso_63 CZ_Lyso_67 1 0.000000e+00 1.540220e-05 ; 0.397160 -1.540220e-05 0.000000e+00 4.680510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 489 527 CB_Lyso_63 CA_Lyso_64 1 0.000000e+00 2.643729e-05 ; 0.415449 -2.643729e-05 1.000000e+00 9.999952e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 494 CB_Lyso_63 CB_Lyso_64 1 0.000000e+00 1.672945e-05 ; 0.399905 -1.672945e-05 8.495347e-01 4.511270e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 495 CB_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.265395e-05 ; 0.432344 -4.265395e-05 1.042540e-01 1.493162e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 496 - CB_Lyso_63 C_Lyso_64 1 0.000000e+00 5.302683e-06 ; 0.363391 -5.302683e-06 6.349175e-04 5.263462e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 500 + CB_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.050701e-06 ; 0.335731 -2.050701e-06 0.000000e+00 7.750677e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 497 + CB_Lyso_63 OE1_Lyso_64 1 0.000000e+00 1.316937e-06 ; 0.323567 -1.316937e-06 0.000000e+00 2.459132e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 490 498 + CB_Lyso_63 OE2_Lyso_64 1 0.000000e+00 1.316937e-06 ; 0.323567 -1.316937e-06 0.000000e+00 2.459132e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 490 499 + CB_Lyso_63 C_Lyso_64 1 0.000000e+00 4.710687e-06 ; 0.359824 -4.710687e-06 6.349175e-04 5.263462e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 500 + CB_Lyso_63 O_Lyso_64 1 0.000000e+00 1.455219e-06 ; 0.326270 -1.455219e-06 0.000000e+00 2.160915e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 501 + CB_Lyso_63 N_Lyso_65 1 0.000000e+00 2.441624e-06 ; 0.340649 -2.441624e-06 0.000000e+00 1.156858e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 490 502 + CB_Lyso_63 CA_Lyso_65 1 0.000000e+00 1.980215e-05 ; 0.405564 -1.980215e-05 0.000000e+00 1.323161e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 503 + CB_Lyso_63 CB_Lyso_65 1 0.000000e+00 9.042423e-06 ; 0.379918 -9.042423e-06 0.000000e+00 6.377802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 504 + CB_Lyso_63 CG_Lyso_65 1 0.000000e+00 1.279823e-05 ; 0.391077 -1.279823e-05 0.000000e+00 8.209624e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 505 + CB_Lyso_63 CD_Lyso_65 1 0.000000e+00 9.415348e-06 ; 0.381200 -9.415348e-06 0.000000e+00 4.532596e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 506 + CB_Lyso_63 CE_Lyso_65 1 0.000000e+00 1.420663e-05 ; 0.394494 -1.420663e-05 0.000000e+00 5.271691e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 507 + CB_Lyso_63 NZ_Lyso_65 1 0.000000e+00 8.680118e-06 ; 0.378626 -8.680118e-06 0.000000e+00 3.505208e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 490 508 + CB_Lyso_63 C_Lyso_65 1 0.000000e+00 2.856152e-06 ; 0.345129 -2.856152e-06 0.000000e+00 3.040642e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 509 + CB_Lyso_63 O_Lyso_65 1 0.000000e+00 2.092578e-06 ; 0.336297 -2.092578e-06 0.000000e+00 4.375480e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 510 + CB_Lyso_63 N_Lyso_66 1 0.000000e+00 9.409206e-07 ; 0.314627 -9.409206e-07 0.000000e+00 5.913652e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 490 511 CB_Lyso_63 CA_Lyso_66 1 0.000000e+00 2.137960e-04 ; 0.494500 -2.137960e-04 8.087075e-03 2.143753e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 512 CB_Lyso_63 CB_Lyso_66 1 7.113992e-03 8.845442e-05 ; 0.481321 1.430366e-01 2.730767e-01 1.741533e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 513 CB_Lyso_63 CG_Lyso_66 1 6.751979e-03 1.237515e-04 ; 0.513476 9.209830e-02 1.691245e-01 2.874376e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 514 CB_Lyso_63 CD1_Lyso_66 1 3.284609e-03 3.060277e-05 ; 0.458718 8.813465e-02 8.210434e-02 1.506008e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 490 515 CB_Lyso_63 CD2_Lyso_66 1 3.284609e-03 3.060277e-05 ; 0.458718 8.813465e-02 8.210434e-02 1.506008e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 490 516 - CB_Lyso_63 CB_Lyso_67 1 0.000000e+00 1.374099e-05 ; 0.393400 -1.374099e-05 7.685050e-04 2.713337e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 521 + CB_Lyso_63 C_Lyso_66 1 0.000000e+00 5.306920e-06 ; 0.363416 -5.306920e-06 0.000000e+00 3.219682e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 517 + CB_Lyso_63 O_Lyso_66 1 0.000000e+00 1.783064e-06 ; 0.331841 -1.783064e-06 0.000000e+00 4.851302e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 490 518 + CB_Lyso_63 CA_Lyso_67 1 0.000000e+00 2.608506e-05 ; 0.414985 -2.608506e-05 0.000000e+00 2.751548e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 490 520 + CB_Lyso_63 CB_Lyso_67 1 0.000000e+00 1.263424e-05 ; 0.390657 -1.263424e-05 7.685050e-04 2.713337e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 490 521 + CB_Lyso_63 CD1_Lyso_67 1 0.000000e+00 5.261079e-06 ; 0.363153 -5.261079e-06 0.000000e+00 3.021712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 523 + CB_Lyso_63 CD2_Lyso_67 1 0.000000e+00 5.261079e-06 ; 0.363153 -5.261079e-06 0.000000e+00 3.021712e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 524 + CB_Lyso_63 CE1_Lyso_67 1 0.000000e+00 5.188003e-06 ; 0.362730 -5.188003e-06 0.000000e+00 6.039272e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 525 + CB_Lyso_63 CE2_Lyso_67 1 0.000000e+00 5.188003e-06 ; 0.362730 -5.188003e-06 0.000000e+00 6.039272e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 526 + CB_Lyso_63 CZ_Lyso_67 1 0.000000e+00 7.109713e-06 ; 0.372381 -7.109713e-06 0.000000e+00 7.311072e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 490 527 + CB_Lyso_63 ND2_Lyso_68 1 0.000000e+00 5.059364e-06 ; 0.361972 -5.059364e-06 0.000000e+00 2.292955e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 490 535 C_Lyso_63 CG_Lyso_64 1 0.000000e+00 7.479438e-05 ; 0.453060 -7.479438e-05 9.999393e-01 9.996070e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 496 - C_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.710224e-06 ; 0.343624 -2.710224e-06 6.898850e-04 1.467867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 497 + C_Lyso_63 CD_Lyso_64 1 0.000000e+00 2.417703e-06 ; 0.340369 -2.417703e-06 6.898850e-04 1.467867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 497 + C_Lyso_63 OE1_Lyso_64 1 0.000000e+00 5.402224e-07 ; 0.300410 -5.402224e-07 0.000000e+00 1.777193e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 491 498 + C_Lyso_63 OE2_Lyso_64 1 0.000000e+00 5.402224e-07 ; 0.300410 -5.402224e-07 0.000000e+00 1.777193e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 491 499 C_Lyso_63 O_Lyso_64 1 0.000000e+00 5.002489e-06 ; 0.361631 -5.002489e-06 9.999777e-01 8.961317e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 501 C_Lyso_63 N_Lyso_65 1 0.000000e+00 1.131348e-06 ; 0.319497 -1.131348e-06 1.000000e+00 9.379490e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 502 C_Lyso_63 CA_Lyso_65 1 0.000000e+00 4.551403e-06 ; 0.358794 -4.551403e-06 9.999989e-01 7.386950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 503 C_Lyso_63 CB_Lyso_65 1 0.000000e+00 1.357181e-05 ; 0.392995 -1.357181e-05 5.248057e-01 1.720879e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 504 - C_Lyso_63 CG_Lyso_65 1 0.000000e+00 6.060013e-06 ; 0.367457 -6.060013e-06 9.801000e-04 1.645190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 505 + C_Lyso_63 CG_Lyso_65 1 0.000000e+00 5.686938e-06 ; 0.365516 -5.686938e-06 9.801000e-04 1.645190e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 505 + C_Lyso_63 CD_Lyso_65 1 0.000000e+00 3.622034e-06 ; 0.352030 -3.622034e-06 0.000000e+00 2.897302e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 506 + C_Lyso_63 CE_Lyso_65 1 0.000000e+00 3.341552e-06 ; 0.349673 -3.341552e-06 0.000000e+00 2.138130e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 507 + C_Lyso_63 NZ_Lyso_65 1 0.000000e+00 1.579284e-06 ; 0.328502 -1.579284e-06 0.000000e+00 1.723343e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 491 508 C_Lyso_63 C_Lyso_65 1 3.337106e-03 1.604719e-05 ; 0.410839 1.734926e-01 9.838871e-01 3.491983e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 509 + C_Lyso_63 O_Lyso_65 1 0.000000e+00 5.425231e-07 ; 0.300516 -5.425231e-07 0.000000e+00 2.955620e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 510 C_Lyso_63 N_Lyso_66 1 1.923559e-03 3.312372e-06 ; 0.346209 2.792619e-01 9.999605e-01 4.636592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 511 C_Lyso_63 CA_Lyso_66 1 4.634863e-03 2.061594e-05 ; 0.405534 2.605017e-01 1.000000e+00 6.652652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 512 C_Lyso_63 CB_Lyso_66 1 3.473933e-03 1.123913e-05 ; 0.384579 2.684417e-01 9.999837e-01 5.709957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 513 @@ -33974,22 +37884,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_63 CD1_Lyso_66 1 5.242769e-03 3.990118e-05 ; 0.443511 1.722169e-01 9.938501e-02 3.615007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 491 515 C_Lyso_63 CD2_Lyso_66 1 5.242769e-03 3.990118e-05 ; 0.443511 1.722169e-01 9.938501e-02 3.615007e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 491 516 C_Lyso_63 C_Lyso_66 1 7.829784e-03 4.683296e-05 ; 0.426056 3.272563e-01 7.825304e-01 3.960800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 517 + C_Lyso_63 O_Lyso_66 1 0.000000e+00 8.322921e-07 ; 0.311427 -8.322921e-07 0.000000e+00 1.503175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 491 518 C_Lyso_63 N_Lyso_67 1 2.948033e-03 6.390372e-06 ; 0.359748 3.399998e-01 9.999970e-01 6.959750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 491 519 C_Lyso_63 CA_Lyso_67 1 9.343129e-03 6.418686e-05 ; 0.436006 3.399997e-01 9.999948e-01 2.760500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 491 520 C_Lyso_63 CB_Lyso_67 1 4.614337e-03 1.565596e-05 ; 0.387640 3.400000e-01 1.000000e+00 4.586225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 491 521 - C_Lyso_63 CG_Lyso_67 1 0.000000e+00 3.175308e-06 ; 0.348189 -3.175308e-06 3.372900e-04 5.041250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 522 - C_Lyso_63 CD1_Lyso_67 1 0.000000e+00 3.019143e-06 ; 0.346729 -3.019143e-06 4.997575e-04 1.970800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 523 - C_Lyso_63 CD2_Lyso_67 1 0.000000e+00 3.019143e-06 ; 0.346729 -3.019143e-06 4.997575e-04 1.970800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 491 524 O_Lyso_63 O_Lyso_63 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 492 O_Lyso_63 CB_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999811e-01 9.999524e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 495 O_Lyso_63 CG_Lyso_64 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 7.203595e-02 6.446550e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 496 - O_Lyso_63 OE1_Lyso_64 1 0.000000e+00 5.299944e-06 ; 0.363376 -5.299944e-06 4.980225e-04 7.123868e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 498 - O_Lyso_63 OE2_Lyso_64 1 0.000000e+00 5.299944e-06 ; 0.363376 -5.299944e-06 4.980225e-04 7.123868e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 499 + O_Lyso_63 CD_Lyso_64 1 0.000000e+00 7.000518e-07 ; 0.306969 -7.000518e-07 0.000000e+00 4.381161e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 497 + O_Lyso_63 OE1_Lyso_64 1 0.000000e+00 4.856971e-06 ; 0.360742 -4.856971e-06 4.189100e-04 6.852597e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 498 + O_Lyso_63 OE2_Lyso_64 1 0.000000e+00 4.856971e-06 ; 0.360742 -4.856971e-06 4.189100e-04 6.852597e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 492 499 O_Lyso_63 C_Lyso_64 1 0.000000e+00 6.381349e-07 ; 0.304609 -6.381349e-07 1.000000e+00 9.807722e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 500 O_Lyso_63 O_Lyso_64 1 0.000000e+00 3.490678e-06 ; 0.350948 -3.490678e-06 9.999827e-01 8.649374e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 492 501 O_Lyso_63 N_Lyso_65 1 0.000000e+00 2.704255e-06 ; 0.343561 -2.704255e-06 9.996037e-01 5.856164e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 492 502 O_Lyso_63 CA_Lyso_65 1 0.000000e+00 5.596984e-06 ; 0.365031 -5.596984e-06 9.975537e-01 4.300139e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 492 503 - O_Lyso_63 CB_Lyso_65 1 0.000000e+00 2.616484e-06 ; 0.342618 -2.616484e-06 3.776550e-04 1.646567e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 504 + O_Lyso_63 CB_Lyso_65 1 0.000000e+00 2.203946e-06 ; 0.337754 -2.203946e-06 3.776550e-04 1.646567e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 504 + O_Lyso_63 CG_Lyso_65 1 0.000000e+00 4.273255e-06 ; 0.356914 -4.273255e-06 0.000000e+00 1.729956e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 505 + O_Lyso_63 CD_Lyso_65 1 0.000000e+00 2.380456e-06 ; 0.339929 -2.380456e-06 0.000000e+00 5.583678e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 506 + O_Lyso_63 CE_Lyso_65 1 0.000000e+00 2.971763e-06 ; 0.346272 -2.971763e-06 0.000000e+00 4.054668e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 507 + O_Lyso_63 NZ_Lyso_65 1 0.000000e+00 3.619358e-06 ; 0.352008 -3.619358e-06 0.000000e+00 2.833213e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 492 508 O_Lyso_63 C_Lyso_65 1 1.945132e-03 4.801518e-06 ; 0.367625 1.969970e-01 8.723677e-01 1.969706e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 509 O_Lyso_63 O_Lyso_65 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.524744e-01 7.853444e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 492 510 O_Lyso_63 N_Lyso_66 1 6.714431e-04 4.131588e-07 ; 0.291643 2.727982e-01 9.984064e-01 5.242527e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 492 511 @@ -34004,9 +37917,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_63 CA_Lyso_67 1 1.814758e-03 2.421580e-06 ; 0.331803 3.400000e-01 1.000000e+00 4.327700e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 492 520 O_Lyso_63 CB_Lyso_67 1 8.467127e-04 5.271489e-07 ; 0.292213 3.400000e-01 1.000000e+00 7.651825e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 492 521 O_Lyso_63 CG_Lyso_67 1 3.108792e-03 1.177323e-05 ; 0.394806 2.052238e-01 7.476169e-02 2.717500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 522 - O_Lyso_63 CD1_Lyso_67 1 0.000000e+00 1.053881e-06 ; 0.317614 -1.053881e-06 2.392600e-04 5.891700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 523 - O_Lyso_63 CD2_Lyso_67 1 0.000000e+00 1.053881e-06 ; 0.317614 -1.053881e-06 2.392600e-04 5.891700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 524 - O_Lyso_63 C_Lyso_67 1 0.000000e+00 9.885495e-07 ; 0.315924 -9.885495e-07 4.011900e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 492 528 O_Lyso_63 O_Lyso_67 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 529 O_Lyso_63 OD1_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 534 O_Lyso_63 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 492 537 @@ -34133,42 +38043,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_63 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 492 1283 O_Lyso_63 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 492 1284 N_Lyso_64 CD_Lyso_64 1 0.000000e+00 2.477977e-05 ; 0.413214 -2.477977e-05 1.481899e-01 6.956737e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 497 - N_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.565024e-06 ; 0.328254 -1.565024e-06 1.264212e-03 3.869515e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 498 - N_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.565024e-06 ; 0.328254 -1.565024e-06 1.264212e-03 3.869515e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 499 + N_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.479820e-06 ; 0.326726 -1.479820e-06 1.791500e-05 3.822762e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 498 + N_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.479820e-06 ; 0.326726 -1.479820e-06 1.791500e-05 3.822762e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 493 499 N_Lyso_64 CA_Lyso_65 1 0.000000e+00 4.312740e-06 ; 0.357187 -4.312740e-06 9.999854e-01 9.999309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 503 N_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.468953e-06 ; 0.364328 -5.468953e-06 5.931468e-01 2.287157e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 504 - N_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.464455e-06 ; 0.350727 -3.464455e-06 5.819625e-04 1.357294e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 505 + N_Lyso_64 CG_Lyso_65 1 0.000000e+00 2.955053e-06 ; 0.346110 -2.955053e-06 5.819625e-04 1.357294e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 505 + N_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.304941e-06 ; 0.323320 -1.304941e-06 0.000000e+00 7.243165e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 506 + N_Lyso_64 CE_Lyso_65 1 0.000000e+00 4.122399e-06 ; 0.355846 -4.122399e-06 0.000000e+00 3.188625e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 507 + N_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.729630e-06 ; 0.331001 -1.729630e-06 0.000000e+00 3.779370e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 493 508 N_Lyso_64 C_Lyso_65 1 2.059635e-03 1.033432e-05 ; 0.413760 1.026216e-01 3.767326e-01 5.229109e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 509 + N_Lyso_64 O_Lyso_65 1 0.000000e+00 2.444222e-07 ; 0.281198 -2.444222e-07 0.000000e+00 2.299027e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 493 510 N_Lyso_64 N_Lyso_66 1 3.115284e-03 1.020866e-05 ; 0.385400 2.376658e-01 6.839822e-01 7.061202e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 493 511 N_Lyso_64 CA_Lyso_66 1 1.085719e-02 1.135395e-04 ; 0.467633 2.595543e-01 6.597567e-01 4.469882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 512 N_Lyso_64 CB_Lyso_66 1 4.721200e-03 3.692069e-05 ; 0.445522 1.509298e-01 4.098948e-02 2.245722e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 513 - N_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.698031e-05 ; 0.400401 -1.698031e-05 1.605000e-06 5.412503e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 514 + N_Lyso_64 CG_Lyso_66 1 0.000000e+00 9.107308e-06 ; 0.380145 -9.107308e-06 1.605000e-06 5.412503e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 514 N_Lyso_64 N_Lyso_67 1 3.377304e-03 1.305013e-05 ; 0.396133 2.185071e-01 9.653551e-02 2.840000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 493 519 N_Lyso_64 CA_Lyso_67 1 1.318354e-02 1.408777e-04 ; 0.469319 3.084340e-01 5.447579e-01 7.197250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 493 520 N_Lyso_64 CB_Lyso_67 1 6.724822e-03 3.363807e-05 ; 0.413547 3.361015e-01 9.277278e-01 2.172700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 493 521 - N_Lyso_64 CD1_Lyso_67 1 0.000000e+00 1.752775e-06 ; 0.331368 -1.752775e-06 4.985975e-04 5.630000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 523 - N_Lyso_64 CD2_Lyso_67 1 0.000000e+00 1.752775e-06 ; 0.331368 -1.752775e-06 4.985975e-04 5.630000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 493 524 CA_Lyso_64 OE1_Lyso_64 1 0.000000e+00 9.167913e-06 ; 0.380355 -9.167913e-06 9.777663e-01 9.792462e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 494 498 CA_Lyso_64 OE2_Lyso_64 1 0.000000e+00 9.167913e-06 ; 0.380355 -9.167913e-06 9.777663e-01 9.792462e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 494 499 CA_Lyso_64 CB_Lyso_65 1 0.000000e+00 5.358397e-05 ; 0.440642 -5.358397e-05 9.999837e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 504 CA_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.341882e-04 ; 0.475674 -1.341882e-04 2.993042e-01 8.726509e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 505 CA_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.685441e-04 ; 0.484796 -1.685441e-04 2.001723e-02 3.117619e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 506 CA_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.120359e-05 ; 0.407882 -2.120359e-05 1.800795e-03 8.232268e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 507 + CA_Lyso_64 NZ_Lyso_65 1 0.000000e+00 8.203249e-06 ; 0.376847 -8.203249e-06 0.000000e+00 3.608813e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 494 508 CA_Lyso_64 C_Lyso_65 1 0.000000e+00 8.563301e-06 ; 0.378199 -8.563301e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 509 CA_Lyso_64 O_Lyso_65 1 0.000000e+00 4.003084e-05 ; 0.430064 -4.003084e-05 1.622504e-01 6.996619e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 494 510 CA_Lyso_64 N_Lyso_66 1 0.000000e+00 3.807441e-06 ; 0.353497 -3.807441e-06 9.999882e-01 4.338713e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 511 CA_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.064358e-05 ; 0.406973 -2.064358e-05 1.000000e+00 4.077581e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 512 CA_Lyso_64 CB_Lyso_66 1 8.615936e-03 1.726504e-04 ; 0.521168 1.074923e-01 8.423151e-01 1.064546e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 513 CA_Lyso_64 CG_Lyso_66 1 0.000000e+00 5.906614e-04 ; 0.538201 -5.906614e-04 4.108351e-02 1.845582e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 514 + CA_Lyso_64 CD1_Lyso_66 1 0.000000e+00 1.541055e-05 ; 0.397178 -1.541055e-05 0.000000e+00 3.197158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 494 515 + CA_Lyso_64 CD2_Lyso_66 1 0.000000e+00 1.541055e-05 ; 0.397178 -1.541055e-05 0.000000e+00 3.197158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 494 516 CA_Lyso_64 C_Lyso_66 1 9.492306e-03 1.114570e-04 ; 0.476748 2.021046e-01 9.382934e-01 1.920243e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 517 + CA_Lyso_64 O_Lyso_66 1 0.000000e+00 2.457582e-06 ; 0.340834 -2.457582e-06 0.000000e+00 2.945038e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 494 518 CA_Lyso_64 N_Lyso_67 1 4.503432e-03 1.594459e-05 ; 0.390402 3.179903e-01 9.999778e-01 2.200665e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 519 CA_Lyso_64 CA_Lyso_67 1 6.320767e-03 4.058042e-05 ; 0.431113 2.461291e-01 9.999683e-01 8.771872e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 520 CA_Lyso_64 CB_Lyso_67 1 2.179128e-03 4.948134e-06 ; 0.362543 2.399187e-01 1.000000e+00 9.885672e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 494 521 CA_Lyso_64 CG_Lyso_67 1 1.181959e-02 1.043458e-04 ; 0.454617 3.347111e-01 9.032350e-01 1.342047e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 522 CA_Lyso_64 CD1_Lyso_67 1 9.418187e-03 7.762028e-05 ; 0.449436 2.856929e-01 7.653592e-01 3.135725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 523 CA_Lyso_64 CD2_Lyso_67 1 9.418187e-03 7.762028e-05 ; 0.449436 2.856929e-01 7.653592e-01 3.135725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 524 - CA_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.277601e-04 ; 0.497115 -2.277601e-04 5.732825e-03 5.468687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 525 - CA_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.277601e-04 ; 0.497115 -2.277601e-04 5.732825e-03 5.468687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 526 + CA_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.004265e-06 ; 0.376077 -8.004265e-06 0.000000e+00 6.721457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 525 + CA_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.004265e-06 ; 0.376077 -8.004265e-06 0.000000e+00 6.721457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 526 + CA_Lyso_64 CZ_Lyso_67 1 0.000000e+00 8.434672e-06 ; 0.377722 -8.434672e-06 0.000000e+00 6.149732e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 527 CA_Lyso_64 C_Lyso_67 1 1.666937e-02 2.096400e-04 ; 0.482235 3.313633e-01 8.468826e-01 5.614225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 494 528 CA_Lyso_64 N_Lyso_68 1 1.037052e-02 7.927579e-05 ; 0.443837 3.391568e-01 9.839054e-01 7.632750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 494 530 CA_Lyso_64 CA_Lyso_68 1 3.339756e-02 8.222826e-04 ; 0.539367 3.391162e-01 9.831369e-01 5.804025e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 494 531 @@ -34181,19 +38098,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_64 CG_Lyso_65 1 0.000000e+00 5.408113e-05 ; 0.440982 -5.408113e-05 1.557909e-01 1.687734e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 505 CB_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.333420e-05 ; 0.432915 -4.333420e-05 8.856492e-03 3.312478e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 506 CB_Lyso_64 CE_Lyso_65 1 0.000000e+00 6.998849e-06 ; 0.371894 -6.998849e-06 2.438120e-03 1.667281e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 507 - CB_Lyso_64 NZ_Lyso_65 1 0.000000e+00 6.045719e-06 ; 0.367384 -6.045719e-06 9.881250e-04 1.037982e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 495 508 + CB_Lyso_64 NZ_Lyso_65 1 0.000000e+00 5.680708e-06 ; 0.365483 -5.680708e-06 9.881250e-04 1.037982e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 495 508 CB_Lyso_64 C_Lyso_65 1 0.000000e+00 9.910726e-05 ; 0.463812 -9.910726e-05 2.282935e-02 5.421996e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 509 - CB_Lyso_64 CA_Lyso_66 1 0.000000e+00 5.354353e-05 ; 0.440615 -5.354353e-05 4.577500e-06 1.167412e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 512 - CB_Lyso_64 N_Lyso_67 1 0.000000e+00 6.747217e-06 ; 0.370761 -6.747217e-06 7.687500e-06 1.817907e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 519 + CB_Lyso_64 O_Lyso_65 1 0.000000e+00 1.898338e-06 ; 0.333578 -1.898338e-06 0.000000e+00 2.217128e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 510 + CB_Lyso_64 N_Lyso_66 1 0.000000e+00 3.088910e-06 ; 0.347390 -3.088910e-06 0.000000e+00 8.633780e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 511 + CB_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.557444e-05 ; 0.414302 -2.557444e-05 4.577500e-06 1.167412e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 512 + CB_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.168098e-05 ; 0.388112 -1.168098e-05 0.000000e+00 5.971003e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 513 + CB_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.117724e-05 ; 0.421198 -3.117724e-05 0.000000e+00 1.098687e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 514 + CB_Lyso_64 CD1_Lyso_66 1 0.000000e+00 9.469967e-06 ; 0.381384 -9.469967e-06 0.000000e+00 3.176832e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 495 515 + CB_Lyso_64 CD2_Lyso_66 1 0.000000e+00 9.469967e-06 ; 0.381384 -9.469967e-06 0.000000e+00 3.176832e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 495 516 + CB_Lyso_64 C_Lyso_66 1 0.000000e+00 3.127766e-06 ; 0.347752 -3.127766e-06 0.000000e+00 1.863591e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 517 + CB_Lyso_64 O_Lyso_66 1 0.000000e+00 2.147499e-06 ; 0.337024 -2.147499e-06 0.000000e+00 2.924247e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 518 + CB_Lyso_64 N_Lyso_67 1 0.000000e+00 3.806678e-06 ; 0.353491 -3.806678e-06 7.687500e-06 1.817907e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 519 CB_Lyso_64 CA_Lyso_67 1 1.633762e-02 3.576516e-04 ; 0.528906 1.865767e-01 3.550956e-01 9.797802e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 520 CB_Lyso_64 CB_Lyso_67 1 9.097263e-03 8.964010e-05 ; 0.463019 2.308124e-01 8.611292e-01 1.014321e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 521 CB_Lyso_64 CG_Lyso_67 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 7.669120e-03 2.326255e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 522 CB_Lyso_64 CD1_Lyso_67 1 4.898459e-03 3.847772e-05 ; 0.445853 1.559013e-01 7.469165e-02 3.718855e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 523 CB_Lyso_64 CD2_Lyso_67 1 4.898459e-03 3.847772e-05 ; 0.445853 1.559013e-01 7.469165e-02 3.718855e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 524 - CB_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.907635e-06 ; 0.361054 -4.907635e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 525 - CB_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.907635e-06 ; 0.361054 -4.907635e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 526 - CB_Lyso_64 N_Lyso_68 1 0.000000e+00 6.042556e-06 ; 0.367368 -6.042556e-06 2.135500e-05 1.112275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 495 530 - CB_Lyso_64 CA_Lyso_68 1 0.000000e+00 3.190667e-05 ; 0.422011 -3.190667e-05 1.413585e-03 7.736625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 495 531 + CB_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.120133e-06 ; 0.355830 -4.120133e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 525 + CB_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.120133e-06 ; 0.355830 -4.120133e-06 6.387950e-04 6.779000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 526 + CB_Lyso_64 CZ_Lyso_67 1 0.000000e+00 3.275552e-06 ; 0.349092 -3.275552e-06 0.000000e+00 6.729172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 527 + CB_Lyso_64 O_Lyso_67 1 0.000000e+00 2.023956e-06 ; 0.335364 -2.023956e-06 0.000000e+00 1.480232e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 529 CB_Lyso_64 CB_Lyso_68 1 6.278703e-03 9.930009e-05 ; 0.501010 9.924994e-02 9.728782e-03 1.096105e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 495 532 CB_Lyso_64 CG_Lyso_68 1 8.509427e-03 7.323944e-05 ; 0.452697 2.471700e-01 1.675799e-01 1.111030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 495 533 CB_Lyso_64 OD1_Lyso_68 1 2.473783e-03 9.678537e-06 ; 0.396955 1.580715e-01 3.045763e-02 1.454445e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 495 534 @@ -34206,15 +38131,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.169693e-06 ; 0.372642 -7.169693e-06 4.905977e-03 2.492165e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 506 CG_Lyso_64 CE_Lyso_65 1 0.000000e+00 8.571752e-06 ; 0.378230 -8.571752e-06 2.779637e-03 1.686427e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 507 CG_Lyso_64 NZ_Lyso_65 1 0.000000e+00 5.872363e-06 ; 0.366495 -5.872363e-06 1.949845e-03 9.908117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 496 508 - CG_Lyso_64 C_Lyso_65 1 0.000000e+00 9.471151e-06 ; 0.381388 -9.471151e-06 5.773500e-05 2.514272e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 509 + CG_Lyso_64 C_Lyso_65 1 0.000000e+00 6.356545e-06 ; 0.368922 -6.356545e-06 5.773500e-05 2.514272e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 509 + CG_Lyso_64 O_Lyso_65 1 0.000000e+00 3.108311e-06 ; 0.347571 -3.108311e-06 0.000000e+00 1.634003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 496 510 + CG_Lyso_64 N_Lyso_66 1 0.000000e+00 3.347138e-06 ; 0.349722 -3.347138e-06 0.000000e+00 5.127071e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 496 511 + CG_Lyso_64 CA_Lyso_66 1 0.000000e+00 2.641528e-05 ; 0.415421 -2.641528e-05 0.000000e+00 1.106133e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 512 + CG_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.382874e-05 ; 0.393609 -1.382874e-05 0.000000e+00 5.362987e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 513 + CG_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.217577e-05 ; 0.422306 -3.217577e-05 0.000000e+00 1.031346e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 514 + CG_Lyso_64 CD1_Lyso_66 1 0.000000e+00 1.022859e-05 ; 0.383841 -1.022859e-05 0.000000e+00 3.657041e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 496 515 + CG_Lyso_64 CD2_Lyso_66 1 0.000000e+00 1.022859e-05 ; 0.383841 -1.022859e-05 0.000000e+00 3.657041e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 496 516 + CG_Lyso_64 C_Lyso_66 1 0.000000e+00 3.164134e-06 ; 0.348087 -3.164134e-06 0.000000e+00 1.451220e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 517 + CG_Lyso_64 O_Lyso_66 1 0.000000e+00 3.796880e-06 ; 0.353415 -3.796880e-06 0.000000e+00 2.127360e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 496 518 CG_Lyso_64 CA_Lyso_67 1 1.421086e-02 2.970568e-04 ; 0.524852 1.699578e-01 2.499309e-01 9.494830e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 520 CG_Lyso_64 CB_Lyso_67 1 8.406146e-03 7.731713e-05 ; 0.457734 2.284852e-01 7.623462e-01 9.390908e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 521 CG_Lyso_64 CG_Lyso_67 1 6.168343e-03 5.389563e-05 ; 0.453834 1.764914e-01 8.328800e-02 2.790287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 522 CG_Lyso_64 CD1_Lyso_67 1 4.827258e-03 2.603530e-05 ; 0.418771 2.237579e-01 3.896807e-01 5.257390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 523 CG_Lyso_64 CD2_Lyso_67 1 4.827258e-03 2.603530e-05 ; 0.418771 2.237579e-01 3.896807e-01 5.257390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 524 - CG_Lyso_64 CE1_Lyso_67 1 0.000000e+00 3.972648e-05 ; 0.429790 -3.972648e-05 3.225297e-02 8.547607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 525 - CG_Lyso_64 CE2_Lyso_67 1 0.000000e+00 3.972648e-05 ; 0.429790 -3.972648e-05 3.225297e-02 8.547607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 526 - CG_Lyso_64 C_Lyso_67 1 0.000000e+00 7.551187e-06 ; 0.374255 -7.551187e-06 4.098175e-04 7.625450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 528 + CG_Lyso_64 CE1_Lyso_67 1 0.000000e+00 4.359429e-06 ; 0.357508 -4.359429e-06 0.000000e+00 8.769722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 525 + CG_Lyso_64 CE2_Lyso_67 1 0.000000e+00 4.359429e-06 ; 0.357508 -4.359429e-06 0.000000e+00 8.769722e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 526 + CG_Lyso_64 CZ_Lyso_67 1 0.000000e+00 4.877512e-06 ; 0.360869 -4.877512e-06 0.000000e+00 8.663555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 496 527 CG_Lyso_64 N_Lyso_68 1 3.751469e-03 2.784099e-05 ; 0.441652 1.263741e-01 1.639587e-02 1.443925e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 496 530 CG_Lyso_64 CA_Lyso_68 1 2.231511e-02 4.801491e-04 ; 0.527387 2.592759e-01 2.115391e-01 1.188765e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 496 531 CG_Lyso_64 CB_Lyso_68 1 1.528577e-02 1.954536e-04 ; 0.483570 2.988623e-01 5.208176e-01 1.656157e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 496 532 @@ -34225,43 +38159,64 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_64 O_Lyso_64 1 0.000000e+00 4.936311e-07 ; 0.298161 -4.936311e-07 3.382974e-02 1.175924e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 501 CD_Lyso_64 N_Lyso_65 1 0.000000e+00 5.082565e-06 ; 0.362110 -5.082565e-06 9.338420e-03 1.019673e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 497 502 CD_Lyso_64 CA_Lyso_65 1 0.000000e+00 2.871706e-05 ; 0.418323 -2.871706e-05 6.752260e-03 6.426714e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 503 - CD_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.464743e-06 ; 0.350730 -3.464743e-06 9.683475e-04 1.451546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 505 - CD_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.800919e-06 ; 0.375271 -7.800919e-06 1.041377e-03 4.738872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 506 - CD_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.635661e-06 ; 0.342826 -2.635661e-06 1.187262e-03 6.056972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 507 - CD_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.211423e-06 ; 0.348518 -3.211423e-06 9.999800e-04 4.696140e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 508 + CD_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.899848e-06 ; 0.333600 -1.899848e-06 0.000000e+00 5.903467e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 504 + CD_Lyso_64 CG_Lyso_65 1 0.000000e+00 3.079988e-06 ; 0.347306 -3.079988e-06 9.683475e-04 1.451546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 505 + CD_Lyso_64 CD_Lyso_65 1 0.000000e+00 7.486555e-06 ; 0.373987 -7.486555e-06 1.041377e-03 4.738872e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 506 + CD_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.448224e-06 ; 0.340725 -2.448224e-06 1.187262e-03 6.056972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 507 + CD_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.066409e-06 ; 0.347178 -3.066409e-06 9.999800e-04 4.696140e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 508 + CD_Lyso_64 C_Lyso_65 1 0.000000e+00 7.838711e-07 ; 0.309875 -7.838711e-07 0.000000e+00 6.695990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 509 + CD_Lyso_64 O_Lyso_65 1 0.000000e+00 4.188985e-07 ; 0.294110 -4.188985e-07 0.000000e+00 2.025001e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 510 + CD_Lyso_64 N_Lyso_66 1 0.000000e+00 1.583961e-06 ; 0.328583 -1.583961e-06 0.000000e+00 2.001985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 497 511 + CD_Lyso_64 CA_Lyso_66 1 0.000000e+00 5.488724e-06 ; 0.364437 -5.488724e-06 0.000000e+00 1.214281e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 512 + CD_Lyso_64 CB_Lyso_66 1 0.000000e+00 4.318621e-06 ; 0.357228 -4.318621e-06 0.000000e+00 1.716824e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 513 + CD_Lyso_64 CG_Lyso_66 1 0.000000e+00 9.614532e-06 ; 0.381866 -9.614532e-06 0.000000e+00 4.185018e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 514 + CD_Lyso_64 CD1_Lyso_66 1 0.000000e+00 3.271217e-06 ; 0.349054 -3.271217e-06 0.000000e+00 2.225843e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 497 515 + CD_Lyso_64 CD2_Lyso_66 1 0.000000e+00 3.271217e-06 ; 0.349054 -3.271217e-06 0.000000e+00 2.225843e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 497 516 + CD_Lyso_64 C_Lyso_66 1 0.000000e+00 2.740012e-06 ; 0.343937 -2.740012e-06 0.000000e+00 2.057250e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 517 + CD_Lyso_64 O_Lyso_66 1 0.000000e+00 4.904392e-07 ; 0.297999 -4.904392e-07 0.000000e+00 8.143668e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 518 + CD_Lyso_64 CA_Lyso_67 1 0.000000e+00 1.510934e-05 ; 0.396525 -1.510934e-05 0.000000e+00 4.041472e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 520 CD_Lyso_64 CB_Lyso_67 1 0.000000e+00 4.099003e-06 ; 0.355678 -4.099003e-06 1.588965e-03 6.112570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 497 521 - CD_Lyso_64 CG_Lyso_67 1 0.000000e+00 3.171491e-06 ; 0.348154 -3.171491e-06 5.000725e-04 2.115852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 522 - CD_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.646541e-06 ; 0.329646 -1.646541e-06 9.992325e-04 6.754147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 525 - CD_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.646541e-06 ; 0.329646 -1.646541e-06 9.992325e-04 6.754147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 526 - CD_Lyso_64 CA_Lyso_68 1 0.000000e+00 1.584693e-05 ; 0.398103 -1.584693e-05 3.549350e-04 1.066087e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 497 531 + CD_Lyso_64 CG_Lyso_67 1 0.000000e+00 2.751168e-06 ; 0.344054 -2.751168e-06 5.000725e-04 2.115852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 522 + CD_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.246594e-06 ; 0.322090 -1.246594e-06 0.000000e+00 7.037617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 525 + CD_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.246594e-06 ; 0.322090 -1.246594e-06 0.000000e+00 7.037617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 526 + CD_Lyso_64 CZ_Lyso_67 1 0.000000e+00 1.858978e-06 ; 0.332996 -1.858978e-06 0.000000e+00 7.055877e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 527 CD_Lyso_64 CG_Lyso_68 1 3.031659e-03 1.257149e-05 ; 0.400822 1.827738e-01 4.853611e-02 1.432485e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 497 533 CD_Lyso_64 OD1_Lyso_68 1 1.500842e-03 3.749734e-06 ; 0.368364 1.501791e-01 2.863883e-02 1.591890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 497 534 CD_Lyso_64 ND2_Lyso_68 1 1.861962e-03 3.253370e-06 ; 0.347051 2.664086e-01 6.256452e-01 3.715002e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 535 + CD_Lyso_64 NE2_Lyso_69 1 0.000000e+00 2.611593e-06 ; 0.342564 -2.611593e-06 0.000000e+00 1.493475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 497 544 OE1_Lyso_64 OE1_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 498 OE1_Lyso_64 OE2_Lyso_64 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 499 OE1_Lyso_64 C_Lyso_64 1 0.000000e+00 4.002757e-07 ; 0.292997 -4.002757e-07 6.481677e-03 3.729539e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 500 OE1_Lyso_64 O_Lyso_64 1 0.000000e+00 7.355201e-07 ; 0.308236 -7.355201e-07 1.249893e-02 1.130215e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 501 OE1_Lyso_64 N_Lyso_65 1 0.000000e+00 5.205326e-07 ; 0.299482 -5.205326e-07 2.316010e-03 1.422520e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 498 502 OE1_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.585199e-06 ; 0.328605 -1.585199e-06 2.007130e-03 9.404615e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 503 - OE1_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.730877e-06 ; 0.331021 -1.730877e-06 1.311397e-03 1.952205e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 504 + OE1_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.702508e-06 ; 0.330565 -1.702508e-06 8.463275e-04 1.914335e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 504 OE1_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.872565e-06 ; 0.333199 -1.872565e-06 1.499530e-03 3.939883e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 505 - OE1_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.080946e-06 ; 0.336141 -2.080946e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 507 - OE1_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.869730e-07 ; 0.309977 -7.869730e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 508 - OE1_Lyso_64 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 510 - OE1_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 518 - OE1_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.963014e-06 ; 0.334511 -1.963014e-06 9.490450e-04 3.583630e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 521 - OE1_Lyso_64 CG_Lyso_67 1 0.000000e+00 7.864473e-07 ; 0.309960 -7.864473e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 522 + OE1_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 0.000000e+00 1.644552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 506 + OE1_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.817011e-06 ; 0.332363 -1.817011e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 507 + OE1_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.324610e-07 ; 0.308129 -7.324610e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 508 + OE1_Lyso_64 C_Lyso_65 1 0.000000e+00 7.194803e-07 ; 0.307670 -7.194803e-07 0.000000e+00 2.350697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 509 + OE1_Lyso_64 O_Lyso_65 1 0.000000e+00 3.623696e-06 ; 0.352043 -3.623696e-06 0.000000e+00 4.186702e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 510 + OE1_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.981323e-06 ; 0.354815 -3.981323e-06 0.000000e+00 4.806580e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 512 + OE1_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.888421e-06 ; 0.333433 -1.888421e-06 0.000000e+00 8.393975e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 513 + OE1_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.157957e-06 ; 0.348030 -3.157957e-06 0.000000e+00 2.063477e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 514 + OE1_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 498 515 + OE1_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 498 516 + OE1_Lyso_64 O_Lyso_66 1 0.000000e+00 5.690666e-06 ; 0.365536 -5.690666e-06 0.000000e+00 1.815729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 518 + OE1_Lyso_64 CA_Lyso_67 1 0.000000e+00 3.620224e-06 ; 0.352015 -3.620224e-06 0.000000e+00 2.380540e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 498 520 + OE1_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.844157e-06 ; 0.332774 -1.844157e-06 4.999525e-04 3.378217e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 521 + OE1_Lyso_64 CG_Lyso_67 1 0.000000e+00 6.781669e-07 ; 0.306157 -6.781669e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 522 OE1_Lyso_64 CD1_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 523 OE1_Lyso_64 CD2_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 524 - OE1_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 525 - OE1_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 526 - OE1_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 529 - OE1_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.913752e-06 ; 0.333803 -1.913752e-06 4.985400e-04 1.545080e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 498 532 + OE1_Lyso_64 CE1_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 525 + OE1_Lyso_64 CE2_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 526 + OE1_Lyso_64 CZ_Lyso_67 1 0.000000e+00 7.941365e-07 ; 0.310212 -7.941365e-07 0.000000e+00 4.876247e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 527 + OE1_Lyso_64 O_Lyso_67 1 0.000000e+00 2.535393e-06 ; 0.341720 -2.535393e-06 0.000000e+00 1.921912e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 529 OE1_Lyso_64 CG_Lyso_68 1 4.995716e-04 7.825395e-07 ; 0.340788 7.973137e-02 6.682552e-03 1.273700e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 498 533 OE1_Lyso_64 OD1_Lyso_68 1 1.881713e-03 5.321424e-06 ; 0.376050 1.663485e-01 1.188655e-01 4.840452e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 534 OE1_Lyso_64 ND2_Lyso_68 1 4.178342e-04 2.107920e-07 ; 0.282147 2.070589e-01 1.391499e-01 2.588795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 498 535 OE1_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 537 - OE1_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 543 + OE1_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.465337e-06 ; 0.340923 -2.465337e-06 0.000000e+00 1.591352e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 498 543 OE1_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 498 546 OE1_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 551 OE1_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 498 552 @@ -34388,25 +38343,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE2_Lyso_64 O_Lyso_64 1 0.000000e+00 7.355201e-07 ; 0.308236 -7.355201e-07 1.249893e-02 1.130215e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 501 OE2_Lyso_64 N_Lyso_65 1 0.000000e+00 5.205326e-07 ; 0.299482 -5.205326e-07 2.316010e-03 1.422520e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 499 502 OE2_Lyso_64 CA_Lyso_65 1 0.000000e+00 1.585199e-06 ; 0.328605 -1.585199e-06 2.007130e-03 9.404615e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 503 - OE2_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.730877e-06 ; 0.331021 -1.730877e-06 1.311397e-03 1.952205e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 504 + OE2_Lyso_64 CB_Lyso_65 1 0.000000e+00 1.702508e-06 ; 0.330565 -1.702508e-06 8.463275e-04 1.914335e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 504 OE2_Lyso_64 CG_Lyso_65 1 0.000000e+00 1.872565e-06 ; 0.333199 -1.872565e-06 1.499530e-03 3.939883e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 505 - OE2_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.080946e-06 ; 0.336141 -2.080946e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 507 - OE2_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.869730e-07 ; 0.309977 -7.869730e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 508 - OE2_Lyso_64 O_Lyso_65 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 510 - OE2_Lyso_64 O_Lyso_66 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 518 - OE2_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.963014e-06 ; 0.334511 -1.963014e-06 9.490450e-04 3.583630e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 521 - OE2_Lyso_64 CG_Lyso_67 1 0.000000e+00 7.864473e-07 ; 0.309960 -7.864473e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 522 + OE2_Lyso_64 CD_Lyso_65 1 0.000000e+00 1.664624e-06 ; 0.329946 -1.664624e-06 0.000000e+00 1.644552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 506 + OE2_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.817011e-06 ; 0.332363 -1.817011e-06 5.000475e-04 3.029807e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 507 + OE2_Lyso_64 NZ_Lyso_65 1 0.000000e+00 7.324610e-07 ; 0.308129 -7.324610e-07 8.455475e-04 2.677575e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 508 + OE2_Lyso_64 C_Lyso_65 1 0.000000e+00 7.194803e-07 ; 0.307670 -7.194803e-07 0.000000e+00 2.350697e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 509 + OE2_Lyso_64 O_Lyso_65 1 0.000000e+00 3.623696e-06 ; 0.352043 -3.623696e-06 0.000000e+00 4.186702e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 510 + OE2_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.981323e-06 ; 0.354815 -3.981323e-06 0.000000e+00 4.806580e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 512 + OE2_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.888421e-06 ; 0.333433 -1.888421e-06 0.000000e+00 8.393975e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 513 + OE2_Lyso_64 CG_Lyso_66 1 0.000000e+00 3.157957e-06 ; 0.348030 -3.157957e-06 0.000000e+00 2.063477e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 514 + OE2_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 499 515 + OE2_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.223638e-06 ; 0.338004 -2.223638e-06 0.000000e+00 1.292316e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 499 516 + OE2_Lyso_64 O_Lyso_66 1 0.000000e+00 5.690666e-06 ; 0.365536 -5.690666e-06 0.000000e+00 1.815729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 518 + OE2_Lyso_64 CA_Lyso_67 1 0.000000e+00 3.620224e-06 ; 0.352015 -3.620224e-06 0.000000e+00 2.380540e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 499 520 + OE2_Lyso_64 CB_Lyso_67 1 0.000000e+00 1.844157e-06 ; 0.332774 -1.844157e-06 4.999525e-04 3.378217e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 521 + OE2_Lyso_64 CG_Lyso_67 1 0.000000e+00 6.781669e-07 ; 0.306157 -6.781669e-07 5.000550e-04 1.569770e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 522 OE2_Lyso_64 CD1_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 523 OE2_Lyso_64 CD2_Lyso_67 1 0.000000e+00 6.840312e-07 ; 0.306377 -6.840312e-07 2.489175e-03 2.871797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 524 - OE2_Lyso_64 CE1_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 525 - OE2_Lyso_64 CE2_Lyso_67 1 0.000000e+00 8.681977e-07 ; 0.312525 -8.681977e-07 6.902825e-04 4.817777e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 526 - OE2_Lyso_64 O_Lyso_67 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 529 - OE2_Lyso_64 CB_Lyso_68 1 0.000000e+00 1.913752e-06 ; 0.333803 -1.913752e-06 4.985400e-04 1.545080e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 499 532 + OE2_Lyso_64 CE1_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 525 + OE2_Lyso_64 CE2_Lyso_67 1 0.000000e+00 7.840047e-07 ; 0.309880 -7.840047e-07 0.000000e+00 4.416517e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 526 + OE2_Lyso_64 CZ_Lyso_67 1 0.000000e+00 7.941365e-07 ; 0.310212 -7.941365e-07 0.000000e+00 4.876247e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 527 + OE2_Lyso_64 O_Lyso_67 1 0.000000e+00 2.535393e-06 ; 0.341720 -2.535393e-06 0.000000e+00 1.921912e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 529 OE2_Lyso_64 CG_Lyso_68 1 4.995716e-04 7.825395e-07 ; 0.340788 7.973137e-02 6.682552e-03 1.273700e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 499 533 OE2_Lyso_64 OD1_Lyso_68 1 1.881713e-03 5.321424e-06 ; 0.376050 1.663485e-01 1.188655e-01 4.840452e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 534 OE2_Lyso_64 ND2_Lyso_68 1 4.178342e-04 2.107920e-07 ; 0.282147 2.070589e-01 1.391499e-01 2.588795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 499 535 OE2_Lyso_64 O_Lyso_68 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 537 - OE2_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 543 + OE2_Lyso_64 OE1_Lyso_69 1 0.000000e+00 2.465337e-06 ; 0.340923 -2.465337e-06 0.000000e+00 1.591352e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 499 543 OE2_Lyso_64 O_Lyso_69 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 499 546 OE2_Lyso_64 OD1_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 499 551 OE2_Lyso_64 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 499 552 @@ -34531,19 +38494,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_64 CG_Lyso_65 1 0.000000e+00 6.283027e-05 ; 0.446527 -6.283027e-05 9.999075e-01 9.996362e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 505 C_Lyso_64 CD_Lyso_65 1 0.000000e+00 2.809805e-05 ; 0.417564 -2.809805e-05 9.728017e-02 4.274953e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 506 C_Lyso_64 CE_Lyso_65 1 0.000000e+00 3.873971e-05 ; 0.428890 -3.873971e-05 5.554732e-03 8.465207e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 507 - C_Lyso_64 NZ_Lyso_65 1 0.000000e+00 3.296590e-06 ; 0.349279 -3.296590e-06 1.262500e-05 1.787797e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 500 508 + C_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.415876e-06 ; 0.325526 -1.415876e-06 1.262500e-05 1.787797e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 500 508 C_Lyso_64 O_Lyso_65 1 0.000000e+00 4.148972e-06 ; 0.356037 -4.148972e-06 9.999687e-01 9.014801e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 500 510 C_Lyso_64 N_Lyso_66 1 0.000000e+00 1.058983e-06 ; 0.317742 -1.058983e-06 9.999831e-01 9.385516e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 511 C_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.797675e-06 ; 0.353422 -3.797675e-06 9.999995e-01 7.359591e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 512 C_Lyso_64 CB_Lyso_66 1 0.000000e+00 1.366538e-05 ; 0.393220 -1.366538e-05 5.459245e-01 1.520816e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 513 - C_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.284618e-05 ; 0.391199 -1.284618e-05 1.101340e-03 2.238373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 514 + C_Lyso_64 CG_Lyso_66 1 0.000000e+00 1.231008e-05 ; 0.389812 -1.231008e-05 1.101340e-03 2.238373e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 514 + C_Lyso_64 CD1_Lyso_66 1 0.000000e+00 3.147096e-06 ; 0.347930 -3.147096e-06 0.000000e+00 2.608581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 500 515 + C_Lyso_64 CD2_Lyso_66 1 0.000000e+00 3.147096e-06 ; 0.347930 -3.147096e-06 0.000000e+00 2.608581e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 500 516 C_Lyso_64 C_Lyso_66 1 3.030205e-03 1.250376e-05 ; 0.400493 1.835877e-01 9.961155e-01 2.911203e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 517 + C_Lyso_64 O_Lyso_66 1 0.000000e+00 4.899652e-07 ; 0.297975 -4.899652e-07 0.000000e+00 2.714510e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 500 518 C_Lyso_64 N_Lyso_67 1 1.674741e-03 2.343749e-06 ; 0.334447 2.991743e-01 1.000000e+00 3.160885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 519 C_Lyso_64 CA_Lyso_67 1 4.084950e-03 1.496308e-05 ; 0.392620 2.787998e-01 1.000000e+00 4.678187e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 520 C_Lyso_64 CB_Lyso_67 1 2.748334e-03 6.850268e-06 ; 0.368219 2.756585e-01 1.000000e+00 4.969692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 500 521 C_Lyso_64 CG_Lyso_67 1 3.947908e-03 2.615602e-05 ; 0.433379 1.489712e-01 2.532666e-02 1.513950e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 522 C_Lyso_64 CD1_Lyso_67 1 3.876765e-03 2.232133e-05 ; 0.423359 1.683290e-01 3.675786e-02 1.318225e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 523 C_Lyso_64 CD2_Lyso_67 1 3.876765e-03 2.232133e-05 ; 0.423359 1.683290e-01 3.675786e-02 1.318225e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 524 + C_Lyso_64 CE1_Lyso_67 1 0.000000e+00 2.909526e-06 ; 0.345662 -2.909526e-06 0.000000e+00 3.152390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 525 + C_Lyso_64 CE2_Lyso_67 1 0.000000e+00 2.909526e-06 ; 0.345662 -2.909526e-06 0.000000e+00 3.152390e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 526 + C_Lyso_64 CZ_Lyso_67 1 0.000000e+00 2.857128e-06 ; 0.345139 -2.857128e-06 0.000000e+00 2.762782e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 527 C_Lyso_64 C_Lyso_67 1 7.434306e-03 4.120028e-05 ; 0.420672 3.353673e-01 9.147133e-01 1.627075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 500 528 C_Lyso_64 N_Lyso_68 1 2.892557e-03 6.153733e-06 ; 0.358627 3.399111e-01 9.982913e-01 2.500750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 500 530 C_Lyso_64 CA_Lyso_68 1 1.027390e-02 7.763820e-05 ; 0.442986 3.398875e-01 9.978369e-01 1.527475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 500 531 @@ -34555,12 +38524,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CB_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999988e-01 9.999576e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 504 O_Lyso_64 CG_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.967822e-02 6.561605e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 505 O_Lyso_64 CD_Lyso_65 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.860167e-03 1.605444e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 506 - O_Lyso_64 CE_Lyso_65 1 0.000000e+00 2.350835e-06 ; 0.339575 -2.350835e-06 3.599525e-04 4.051863e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 507 + O_Lyso_64 CE_Lyso_65 1 0.000000e+00 1.923506e-06 ; 0.333945 -1.923506e-06 3.599525e-04 4.051863e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 507 + O_Lyso_64 NZ_Lyso_65 1 0.000000e+00 1.620044e-06 ; 0.329201 -1.620044e-06 0.000000e+00 1.024073e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 501 508 O_Lyso_64 C_Lyso_65 1 0.000000e+00 4.291208e-07 ; 0.294701 -4.291208e-07 1.000000e+00 9.794370e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 509 O_Lyso_64 O_Lyso_65 1 0.000000e+00 2.252591e-06 ; 0.338369 -2.252591e-06 1.000000e+00 8.645963e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 510 O_Lyso_64 N_Lyso_66 1 0.000000e+00 1.970423e-06 ; 0.334616 -1.970423e-06 9.999257e-01 5.902469e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 511 O_Lyso_64 CA_Lyso_66 1 0.000000e+00 3.860868e-06 ; 0.353908 -3.860868e-06 9.991757e-01 4.388898e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 501 512 - O_Lyso_64 CB_Lyso_66 1 0.000000e+00 2.181059e-06 ; 0.337460 -2.181059e-06 1.321305e-03 1.533253e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 513 + O_Lyso_64 CB_Lyso_66 1 0.000000e+00 2.154367e-06 ; 0.337114 -2.154367e-06 1.321305e-03 1.533253e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 501 513 + O_Lyso_64 CG_Lyso_66 1 0.000000e+00 7.041469e-06 ; 0.372082 -7.041469e-06 0.000000e+00 2.352855e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 501 514 + O_Lyso_64 CD1_Lyso_66 1 0.000000e+00 2.624383e-06 ; 0.342704 -2.624383e-06 0.000000e+00 4.607494e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 501 515 + O_Lyso_64 CD2_Lyso_66 1 0.000000e+00 2.624383e-06 ; 0.342704 -2.624383e-06 0.000000e+00 4.607494e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 501 516 O_Lyso_64 C_Lyso_66 1 1.553510e-03 2.946361e-06 ; 0.351827 2.047774e-01 9.648574e-01 1.875617e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 517 O_Lyso_64 O_Lyso_66 1 2.369669e-03 1.326252e-05 ; 0.421363 1.058496e-01 5.850679e-01 7.631754e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 518 O_Lyso_64 N_Lyso_67 1 5.439366e-04 2.660382e-07 ; 0.280694 2.780305e-01 9.998818e-01 4.747395e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 519 @@ -34569,6 +38542,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CG_Lyso_67 1 3.625561e-03 1.234259e-05 ; 0.387857 2.662466e-01 2.460603e-01 1.465637e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 522 O_Lyso_64 CD1_Lyso_67 1 2.190325e-03 5.527135e-06 ; 0.368976 2.169987e-01 2.567370e-01 3.944905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 523 O_Lyso_64 CD2_Lyso_67 1 2.190325e-03 5.527135e-06 ; 0.368976 2.169987e-01 2.567370e-01 3.944905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 524 + O_Lyso_64 CE1_Lyso_67 1 0.000000e+00 1.114967e-06 ; 0.319109 -1.114967e-06 0.000000e+00 5.969515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 525 + O_Lyso_64 CE2_Lyso_67 1 0.000000e+00 1.114967e-06 ; 0.319109 -1.114967e-06 0.000000e+00 5.969515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 526 + O_Lyso_64 CZ_Lyso_67 1 0.000000e+00 9.833223e-07 ; 0.315785 -9.833223e-07 0.000000e+00 6.134205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 527 O_Lyso_64 C_Lyso_67 1 1.606125e-03 1.896953e-06 ; 0.325122 3.399710e-01 9.994427e-01 7.301775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 528 O_Lyso_64 O_Lyso_67 1 6.355706e-03 4.009305e-05 ; 0.429851 2.518828e-01 7.672649e-01 6.025150e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 529 O_Lyso_64 N_Lyso_68 1 3.320048e-04 8.105324e-08 ; 0.249999 3.399839e-01 9.996908e-01 1.253875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 530 @@ -34577,9 +38553,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 CG_Lyso_68 1 7.751424e-04 4.490026e-07 ; 0.288721 3.345447e-01 9.003484e-01 6.927925e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 533 O_Lyso_64 OD1_Lyso_68 1 8.570612e-04 5.913303e-07 ; 0.297260 3.105514e-01 8.550136e-01 2.171217e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 501 534 O_Lyso_64 ND2_Lyso_68 1 4.093067e-04 1.259504e-07 ; 0.259832 3.325355e-01 8.662022e-01 1.098605e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 501 535 - O_Lyso_64 C_Lyso_68 1 0.000000e+00 8.676435e-07 ; 0.312508 -8.676435e-07 1.044197e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 501 536 O_Lyso_64 O_Lyso_68 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 537 - O_Lyso_64 N_Lyso_69 1 0.000000e+00 7.753475e-07 ; 0.309593 -7.753475e-07 2.568750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 501 538 O_Lyso_64 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 543 O_Lyso_64 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 501 546 O_Lyso_64 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 501 551 @@ -34704,14 +38678,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_64 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 501 1284 N_Lyso_65 CD_Lyso_65 1 0.000000e+00 1.577992e-05 ; 0.397962 -1.577992e-05 9.211127e-01 9.479519e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 506 N_Lyso_65 CE_Lyso_65 1 0.000000e+00 7.285349e-06 ; 0.373139 -7.285349e-06 7.992697e-02 2.849284e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 507 - N_Lyso_65 NZ_Lyso_65 1 0.000000e+00 1.007361e-06 ; 0.316421 -1.007361e-06 1.409147e-03 3.949137e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 502 508 + N_Lyso_65 NZ_Lyso_65 1 0.000000e+00 1.002229e-06 ; 0.316286 -1.002229e-06 1.409147e-03 3.949137e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 502 508 N_Lyso_65 CA_Lyso_66 1 0.000000e+00 4.058432e-06 ; 0.355383 -4.058432e-06 9.999857e-01 9.999239e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 512 N_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.687098e-06 ; 0.365517 -5.687098e-06 5.278649e-01 2.003207e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 513 N_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.758502e-05 ; 0.436304 -4.758502e-05 6.856632e-02 1.923284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 514 + N_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.570822e-06 ; 0.328355 -1.570822e-06 0.000000e+00 1.475948e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 502 515 + N_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.570822e-06 ; 0.328355 -1.570822e-06 0.000000e+00 1.475948e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 502 516 N_Lyso_65 C_Lyso_66 1 2.469883e-03 1.202468e-05 ; 0.411686 1.268292e-01 5.043980e-01 4.394050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 517 + N_Lyso_65 O_Lyso_66 1 0.000000e+00 2.478119e-07 ; 0.281521 -2.478119e-07 0.000000e+00 1.933309e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 502 518 N_Lyso_65 N_Lyso_67 1 3.448867e-03 1.051300e-05 ; 0.380781 2.828565e-01 8.255807e-01 3.572197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 502 519 N_Lyso_65 CA_Lyso_67 1 1.202690e-02 1.198088e-04 ; 0.463862 3.018271e-01 8.101111e-01 2.433235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 520 N_Lyso_65 CB_Lyso_67 1 7.030129e-03 5.393906e-05 ; 0.444109 2.290674e-01 1.406470e-01 1.713250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 521 + N_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.529494e-06 ; 0.327626 -1.529494e-06 0.000000e+00 1.580682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 525 + N_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.529494e-06 ; 0.327626 -1.529494e-06 0.000000e+00 1.580682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 502 526 N_Lyso_65 N_Lyso_68 1 2.263013e-03 8.892611e-06 ; 0.397244 1.439742e-01 2.300479e-02 5.250000e-08 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 502 530 N_Lyso_65 CA_Lyso_68 1 1.054960e-02 1.214936e-04 ; 0.475211 2.290122e-01 1.181620e-01 8.719000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 502 531 N_Lyso_65 CB_Lyso_68 1 8.115869e-03 5.410041e-05 ; 0.433821 3.043754e-01 5.038323e-01 4.350750e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 502 532 @@ -34728,7 +38707,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_65 N_Lyso_67 1 0.000000e+00 3.434752e-06 ; 0.350476 -3.434752e-06 9.999967e-01 4.419990e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 519 CA_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.141641e-05 ; 0.408221 -2.141641e-05 1.000000e+00 4.233278e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 520 CA_Lyso_65 CB_Lyso_67 1 8.315331e-03 1.621672e-04 ; 0.518817 1.065948e-01 8.910982e-01 1.145818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 521 + CA_Lyso_65 CG_Lyso_67 1 0.000000e+00 5.822691e-06 ; 0.366235 -5.822691e-06 0.000000e+00 1.682251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 522 + CA_Lyso_65 CD1_Lyso_67 1 0.000000e+00 9.229530e-06 ; 0.380567 -9.229530e-06 0.000000e+00 5.312620e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 523 + CA_Lyso_65 CD2_Lyso_67 1 0.000000e+00 9.229530e-06 ; 0.380567 -9.229530e-06 0.000000e+00 5.312620e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 524 + CA_Lyso_65 CE1_Lyso_67 1 0.000000e+00 9.751343e-06 ; 0.382316 -9.751343e-06 0.000000e+00 5.448390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 525 + CA_Lyso_65 CE2_Lyso_67 1 0.000000e+00 9.751343e-06 ; 0.382316 -9.751343e-06 0.000000e+00 5.448390e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 526 + CA_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.542138e-06 ; 0.378121 -8.542138e-06 0.000000e+00 3.668762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 527 CA_Lyso_65 C_Lyso_67 1 9.671209e-03 1.274735e-04 ; 0.486023 1.834348e-01 7.473465e-01 2.190599e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 528 + CA_Lyso_65 O_Lyso_67 1 0.000000e+00 2.479991e-06 ; 0.341091 -2.479991e-06 0.000000e+00 3.072492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 529 CA_Lyso_65 N_Lyso_68 1 5.562536e-03 2.623049e-05 ; 0.409502 2.949030e-01 9.995117e-01 3.429980e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 530 CA_Lyso_65 CA_Lyso_68 1 8.721732e-03 8.400371e-05 ; 0.461264 2.263847e-01 9.999911e-01 1.282642e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 531 CA_Lyso_65 CB_Lyso_68 1 3.751609e-03 1.553662e-05 ; 0.400734 2.264742e-01 9.999999e-01 1.280446e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 532 @@ -34736,6 +38722,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_65 OD1_Lyso_68 1 5.830291e-04 6.877523e-07 ; 0.325055 1.235630e-01 5.569444e-02 5.166535e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 534 CA_Lyso_65 ND2_Lyso_68 1 1.807068e-03 3.312916e-06 ; 0.349843 2.464215e-01 8.691848e-01 7.581835e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 503 535 CA_Lyso_65 C_Lyso_68 1 1.505238e-02 2.197859e-04 ; 0.494386 2.577216e-01 2.053059e-01 8.776350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 503 536 + CA_Lyso_65 O_Lyso_68 1 0.000000e+00 4.241519e-06 ; 0.356692 -4.241519e-06 0.000000e+00 1.655185e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 503 537 CA_Lyso_65 N_Lyso_69 1 1.205222e-02 1.226843e-04 ; 0.465536 2.959953e-01 4.287988e-01 3.906000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 503 538 CA_Lyso_65 CA_Lyso_69 1 3.681692e-02 1.143211e-03 ; 0.560635 2.964205e-01 4.323224e-01 7.477900e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 503 539 CA_Lyso_65 CB_Lyso_69 1 2.384662e-02 5.021495e-04 ; 0.525494 2.831135e-01 3.346579e-01 4.067325e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 503 540 @@ -34750,11 +38737,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.401396e-05 ; 0.394046 -1.401396e-05 3.604386e-02 2.573115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 504 515 CB_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.401396e-05 ; 0.394046 -1.401396e-05 3.604386e-02 2.573115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 504 516 CB_Lyso_65 C_Lyso_66 1 0.000000e+00 9.593638e-05 ; 0.462557 -9.593638e-05 2.816875e-02 6.032478e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 517 + CB_Lyso_65 O_Lyso_66 1 0.000000e+00 1.990606e-06 ; 0.334900 -1.990606e-06 0.000000e+00 2.680388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 518 + CB_Lyso_65 N_Lyso_67 1 0.000000e+00 2.999505e-06 ; 0.346541 -2.999505e-06 0.000000e+00 8.618151e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 504 519 + CB_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.581447e-05 ; 0.414625 -2.581447e-05 0.000000e+00 1.230791e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 504 520 + CB_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.170035e-05 ; 0.388165 -1.170035e-05 0.000000e+00 6.573848e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 521 + CB_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.926491e-06 ; 0.345830 -2.926491e-06 0.000000e+00 1.558518e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 522 + CB_Lyso_65 CD1_Lyso_67 1 0.000000e+00 5.163651e-06 ; 0.362588 -5.163651e-06 0.000000e+00 3.845728e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 523 + CB_Lyso_65 CD2_Lyso_67 1 0.000000e+00 5.163651e-06 ; 0.362588 -5.163651e-06 0.000000e+00 3.845728e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 524 + CB_Lyso_65 CE1_Lyso_67 1 0.000000e+00 7.295183e-06 ; 0.373181 -7.295183e-06 0.000000e+00 5.206115e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 525 + CB_Lyso_65 CE2_Lyso_67 1 0.000000e+00 7.295183e-06 ; 0.373181 -7.295183e-06 0.000000e+00 5.206115e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 526 + CB_Lyso_65 CZ_Lyso_67 1 0.000000e+00 6.668515e-06 ; 0.370398 -6.668515e-06 0.000000e+00 4.677411e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 527 + CB_Lyso_65 C_Lyso_67 1 0.000000e+00 3.486564e-06 ; 0.350913 -3.486564e-06 0.000000e+00 2.413588e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 528 + CB_Lyso_65 O_Lyso_67 1 0.000000e+00 2.331864e-06 ; 0.339345 -2.331864e-06 0.000000e+00 3.464172e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 529 + CB_Lyso_65 N_Lyso_68 1 0.000000e+00 4.154258e-06 ; 0.356075 -4.154258e-06 0.000000e+00 3.374647e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 504 530 CB_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.238838e-04 ; 0.472517 -1.238838e-04 2.076917e-02 1.696611e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 504 531 CB_Lyso_65 CB_Lyso_68 1 8.667203e-03 1.188423e-04 ; 0.489233 1.580254e-01 2.937447e-01 1.403966e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 532 CB_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.717498e-05 ; 0.400782 -1.717498e-05 1.490984e-02 7.644835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 533 CB_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.592262e-05 ; 0.414769 -2.592262e-05 5.698727e-03 6.503677e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 534 CB_Lyso_65 ND2_Lyso_68 1 1.846415e-03 7.709641e-06 ; 0.401283 1.105514e-01 8.034962e-02 9.574338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 504 535 + CB_Lyso_65 C_Lyso_68 1 0.000000e+00 6.397035e-06 ; 0.369118 -6.397035e-06 0.000000e+00 1.537885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 536 + CB_Lyso_65 O_Lyso_68 1 0.000000e+00 2.144195e-06 ; 0.336981 -2.144195e-06 0.000000e+00 2.186878e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 537 CB_Lyso_65 CG_Lyso_69 1 1.052534e-02 1.601082e-04 ; 0.497771 1.729812e-01 5.236867e-02 1.877035e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 504 541 CB_Lyso_65 CD_Lyso_69 1 5.789516e-03 5.432497e-05 ; 0.459261 1.542500e-01 2.803446e-02 1.135030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 504 542 CB_Lyso_65 OE1_Lyso_69 1 2.086098e-03 8.813858e-06 ; 0.402073 1.234365e-01 1.549475e-02 1.185345e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 504 543 @@ -34766,12 +38768,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_65 CG_Lyso_66 1 3.866896e-03 5.195224e-05 ; 0.487574 7.195496e-02 3.987337e-01 9.985213e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 514 CG_Lyso_65 CD1_Lyso_66 1 2.830898e-03 2.394498e-05 ; 0.451386 8.367079e-02 1.560464e-01 3.119028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 505 515 CG_Lyso_65 CD2_Lyso_66 1 2.830898e-03 2.394498e-05 ; 0.451386 8.367079e-02 1.560464e-01 3.119028e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 505 516 - CG_Lyso_65 C_Lyso_66 1 0.000000e+00 1.019967e-05 ; 0.383750 -1.019967e-05 2.666750e-05 2.493238e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 517 + CG_Lyso_65 O_Lyso_66 1 0.000000e+00 3.755789e-06 ; 0.353095 -3.755789e-06 0.000000e+00 1.790208e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 518 + CG_Lyso_65 N_Lyso_67 1 0.000000e+00 2.892626e-06 ; 0.345494 -2.892626e-06 0.000000e+00 4.063546e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 505 519 + CG_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.579020e-05 ; 0.414592 -2.579020e-05 0.000000e+00 1.002182e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 520 + CG_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.355334e-05 ; 0.392950 -1.355334e-05 0.000000e+00 5.444411e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 521 + CG_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.567251e-06 ; 0.342076 -2.567251e-06 0.000000e+00 1.047288e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 522 + CG_Lyso_65 CD1_Lyso_67 1 0.000000e+00 4.544116e-06 ; 0.358746 -4.544116e-06 0.000000e+00 2.629272e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 523 + CG_Lyso_65 CD2_Lyso_67 1 0.000000e+00 4.544116e-06 ; 0.358746 -4.544116e-06 0.000000e+00 2.629272e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 524 + CG_Lyso_65 CE1_Lyso_67 1 0.000000e+00 6.367485e-06 ; 0.368975 -6.367485e-06 0.000000e+00 3.724274e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 525 + CG_Lyso_65 CE2_Lyso_67 1 0.000000e+00 6.367485e-06 ; 0.368975 -6.367485e-06 0.000000e+00 3.724274e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 526 + CG_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.174877e-06 ; 0.376739 -8.174877e-06 0.000000e+00 3.248157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 527 + CG_Lyso_65 C_Lyso_67 1 0.000000e+00 3.352629e-06 ; 0.349770 -3.352629e-06 0.000000e+00 1.269222e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 528 + CG_Lyso_65 O_Lyso_67 1 0.000000e+00 3.200137e-06 ; 0.348415 -3.200137e-06 0.000000e+00 1.995157e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 529 + CG_Lyso_65 N_Lyso_68 1 0.000000e+00 3.707009e-06 ; 0.352711 -3.707009e-06 0.000000e+00 1.522420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 505 530 CG_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.430099e-04 ; 0.478205 -1.430099e-04 8.419345e-03 1.062190e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 505 531 CG_Lyso_65 CB_Lyso_68 1 7.735577e-03 1.037918e-04 ; 0.487467 1.441327e-01 1.610873e-01 1.005886e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 532 CG_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.456208e-05 ; 0.395308 -1.456208e-05 1.114056e-02 5.762758e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 533 CG_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.066319e-06 ; 0.335944 -2.066319e-06 4.798312e-03 5.987102e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 534 CG_Lyso_65 ND2_Lyso_68 1 1.065026e-03 2.786979e-06 ; 0.371218 1.017482e-01 6.034363e-02 8.517742e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 505 535 + CG_Lyso_65 O_Lyso_68 1 0.000000e+00 2.077198e-06 ; 0.336091 -2.077198e-06 0.000000e+00 1.759472e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 505 537 CG_Lyso_65 CB_Lyso_69 1 1.090131e-02 1.674849e-04 ; 0.498597 1.773869e-01 4.375697e-02 8.644525e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 540 CG_Lyso_65 CG_Lyso_69 1 8.432775e-03 6.688668e-05 ; 0.446575 2.657917e-01 3.138243e-01 1.885700e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 505 541 CG_Lyso_65 CD_Lyso_69 1 4.192554e-03 1.736271e-05 ; 0.400734 2.530928e-01 2.448564e-01 1.878547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 505 542 @@ -34785,14 +38800,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.964824e-05 ; 0.437850 -4.964824e-05 9.856409e-02 4.151735e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 514 CD_Lyso_65 CD1_Lyso_66 1 0.000000e+00 1.457897e-05 ; 0.395346 -1.457897e-05 1.880612e-02 7.944320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 506 515 CD_Lyso_65 CD2_Lyso_66 1 0.000000e+00 1.457897e-05 ; 0.395346 -1.457897e-05 1.880612e-02 7.944320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 506 516 - CD_Lyso_65 C_Lyso_66 1 0.000000e+00 6.015255e-06 ; 0.367230 -6.015255e-06 1.564550e-04 4.025261e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 517 + CD_Lyso_65 C_Lyso_66 1 0.000000e+00 3.865779e-06 ; 0.353946 -3.865779e-06 1.564550e-04 4.025261e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 517 + CD_Lyso_65 O_Lyso_66 1 0.000000e+00 2.373824e-06 ; 0.339850 -2.373824e-06 0.000000e+00 6.046263e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 518 + CD_Lyso_65 N_Lyso_67 1 0.000000e+00 1.363378e-06 ; 0.324502 -1.363378e-06 0.000000e+00 6.829397e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 506 519 + CD_Lyso_65 CA_Lyso_67 1 0.000000e+00 1.945930e-05 ; 0.404974 -1.945930e-05 0.000000e+00 3.485900e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 520 + CD_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.236036e-05 ; 0.389944 -1.236036e-05 0.000000e+00 3.378503e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 521 + CD_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.131577e-06 ; 0.336815 -2.131577e-06 0.000000e+00 6.621025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 522 + CD_Lyso_65 CD1_Lyso_67 1 0.000000e+00 4.134642e-06 ; 0.355934 -4.134642e-06 0.000000e+00 1.934022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 523 + CD_Lyso_65 CD2_Lyso_67 1 0.000000e+00 4.134642e-06 ; 0.355934 -4.134642e-06 0.000000e+00 1.934022e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 524 + CD_Lyso_65 CE1_Lyso_67 1 0.000000e+00 8.276336e-06 ; 0.377126 -8.276336e-06 0.000000e+00 3.357965e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 525 + CD_Lyso_65 CE2_Lyso_67 1 0.000000e+00 8.276336e-06 ; 0.377126 -8.276336e-06 0.000000e+00 3.357965e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 526 + CD_Lyso_65 CZ_Lyso_67 1 0.000000e+00 7.536370e-06 ; 0.374194 -7.536370e-06 0.000000e+00 3.434787e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 527 + CD_Lyso_65 C_Lyso_67 1 0.000000e+00 2.443505e-06 ; 0.340670 -2.443505e-06 0.000000e+00 6.737595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 528 + CD_Lyso_65 O_Lyso_67 1 0.000000e+00 5.517143e-06 ; 0.364594 -5.517143e-06 0.000000e+00 1.499346e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 529 CD_Lyso_65 CA_Lyso_68 1 0.000000e+00 9.744726e-05 ; 0.463160 -9.744726e-05 3.493979e-02 1.121443e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 531 CD_Lyso_65 CB_Lyso_68 1 3.949970e-03 3.034104e-05 ; 0.444194 1.285574e-01 1.264338e-01 1.065399e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 532 CD_Lyso_65 CG_Lyso_68 1 0.000000e+00 1.598627e-05 ; 0.398394 -1.598627e-05 1.932660e-02 8.150938e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 533 CD_Lyso_65 OD1_Lyso_68 1 0.000000e+00 1.984396e-06 ; 0.334813 -1.984396e-06 5.341518e-03 7.503857e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 534 CD_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.127202e-05 ; 0.386961 -1.127202e-05 3.485046e-02 1.089948e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 506 535 - CD_Lyso_65 C_Lyso_68 1 0.000000e+00 8.635942e-06 ; 0.378465 -8.635942e-06 1.336525e-04 1.212267e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 506 536 - CD_Lyso_65 N_Lyso_69 1 0.000000e+00 3.963042e-06 ; 0.354679 -3.963042e-06 8.646250e-04 4.270475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 506 538 + CD_Lyso_65 O_Lyso_68 1 0.000000e+00 2.074664e-06 ; 0.336057 -2.074664e-06 0.000000e+00 1.745055e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 506 537 CD_Lyso_65 CA_Lyso_69 1 8.670556e-03 1.875364e-04 ; 0.527845 1.002186e-01 1.475514e-02 2.144960e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 506 539 CD_Lyso_65 CB_Lyso_69 1 6.654708e-03 8.352421e-05 ; 0.482074 1.325518e-01 2.883405e-02 2.249955e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 540 CD_Lyso_65 CG_Lyso_69 1 3.682708e-03 1.838027e-05 ; 0.413394 1.844687e-01 1.396212e-01 4.011912e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 506 541 @@ -34807,33 +38833,58 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_65 CG_Lyso_66 1 0.000000e+00 4.589157e-05 ; 0.434988 -4.589157e-05 2.847144e-02 2.385189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 514 CE_Lyso_65 CD1_Lyso_66 1 0.000000e+00 8.552063e-06 ; 0.378157 -8.552063e-06 2.347447e-02 1.013422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 507 515 CE_Lyso_65 CD2_Lyso_66 1 0.000000e+00 8.552063e-06 ; 0.378157 -8.552063e-06 2.347447e-02 1.013422e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 507 516 - CE_Lyso_65 N_Lyso_68 1 0.000000e+00 6.215314e-06 ; 0.368232 -6.215314e-06 1.570250e-05 9.327575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 507 530 + CE_Lyso_65 C_Lyso_66 1 0.000000e+00 3.275243e-06 ; 0.349090 -3.275243e-06 0.000000e+00 2.158366e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 517 + CE_Lyso_65 O_Lyso_66 1 0.000000e+00 2.241804e-06 ; 0.338233 -2.241804e-06 0.000000e+00 4.393919e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 518 + CE_Lyso_65 N_Lyso_67 1 0.000000e+00 4.149902e-06 ; 0.356044 -4.149902e-06 0.000000e+00 3.348587e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 507 519 + CE_Lyso_65 CA_Lyso_67 1 0.000000e+00 2.021772e-05 ; 0.406267 -2.021772e-05 0.000000e+00 3.267180e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 520 + CE_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.407492e-05 ; 0.394188 -1.407492e-05 0.000000e+00 3.229197e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 521 + CE_Lyso_65 CG_Lyso_67 1 0.000000e+00 2.947355e-06 ; 0.346034 -2.947355e-06 0.000000e+00 1.098494e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 522 + CE_Lyso_65 CD1_Lyso_67 1 0.000000e+00 6.073931e-06 ; 0.367527 -6.073931e-06 0.000000e+00 2.016170e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 523 + CE_Lyso_65 CD2_Lyso_67 1 0.000000e+00 6.073931e-06 ; 0.367527 -6.073931e-06 0.000000e+00 2.016170e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 524 + CE_Lyso_65 CE1_Lyso_67 1 0.000000e+00 9.278778e-06 ; 0.380736 -9.278778e-06 0.000000e+00 2.872175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 525 + CE_Lyso_65 CE2_Lyso_67 1 0.000000e+00 9.278778e-06 ; 0.380736 -9.278778e-06 0.000000e+00 2.872175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 526 + CE_Lyso_65 CZ_Lyso_67 1 0.000000e+00 8.208485e-06 ; 0.376867 -8.208485e-06 0.000000e+00 3.024288e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 527 + CE_Lyso_65 C_Lyso_67 1 0.000000e+00 2.580550e-06 ; 0.342223 -2.580550e-06 0.000000e+00 6.294717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 528 + CE_Lyso_65 O_Lyso_67 1 0.000000e+00 3.859695e-06 ; 0.353899 -3.859695e-06 0.000000e+00 1.168570e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 529 CE_Lyso_65 CA_Lyso_68 1 0.000000e+00 1.434158e-05 ; 0.394805 -1.434158e-05 4.878597e-03 1.010484e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 531 CE_Lyso_65 CB_Lyso_68 1 1.211152e-03 5.191637e-06 ; 0.403043 7.063715e-02 3.533981e-02 9.077192e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 532 CE_Lyso_65 CG_Lyso_68 1 0.000000e+00 3.511270e-06 ; 0.351120 -3.511270e-06 6.570230e-03 8.289243e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 533 CE_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.788589e-06 ; 0.344441 -2.788589e-06 4.458907e-03 7.607320e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 534 CE_Lyso_65 ND2_Lyso_68 1 0.000000e+00 1.880964e-05 ; 0.403830 -1.880964e-05 1.575656e-02 1.287316e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 507 535 + CE_Lyso_65 O_Lyso_68 1 0.000000e+00 2.020852e-06 ; 0.335321 -2.020852e-06 0.000000e+00 1.465392e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 537 CE_Lyso_65 CA_Lyso_69 1 6.641404e-03 1.104802e-04 ; 0.505247 9.981035e-02 1.866457e-02 2.734675e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 507 539 CE_Lyso_65 CB_Lyso_69 1 5.096469e-03 4.983560e-05 ; 0.462429 1.302984e-01 3.741989e-02 3.049317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 540 CE_Lyso_65 CG_Lyso_69 1 2.401776e-03 7.919333e-06 ; 0.385797 1.821027e-01 1.610896e-01 4.844405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 507 541 CE_Lyso_65 CD_Lyso_69 1 1.570716e-03 3.279085e-06 ; 0.357500 1.880973e-01 1.843856e-01 4.940867e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 542 CE_Lyso_65 OE1_Lyso_69 1 7.688342e-04 8.901645e-07 ; 0.324046 1.660103e-01 9.117645e-02 3.737137e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 507 543 CE_Lyso_65 NE2_Lyso_69 1 7.789783e-04 8.252114e-07 ; 0.319281 1.838338e-01 2.448725e-01 7.122717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 507 544 + CE_Lyso_65 CG_Lyso_70 1 0.000000e+00 6.467999e-06 ; 0.369457 -6.467999e-06 0.000000e+00 1.654847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 507 550 NZ_Lyso_65 C_Lyso_65 1 0.000000e+00 7.211380e-06 ; 0.372822 -7.211380e-06 1.183945e-02 3.093515e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 509 NZ_Lyso_65 O_Lyso_65 1 0.000000e+00 2.716002e-06 ; 0.343685 -2.716002e-06 1.174421e-02 1.434785e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 510 - NZ_Lyso_65 N_Lyso_66 1 0.000000e+00 1.087362e-06 ; 0.318443 -1.087362e-06 7.879275e-04 1.277168e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 511 + NZ_Lyso_65 N_Lyso_66 1 0.000000e+00 9.482860e-07 ; 0.314832 -9.482860e-07 7.879275e-04 1.277168e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 511 NZ_Lyso_65 CA_Lyso_66 1 0.000000e+00 6.405208e-06 ; 0.369157 -6.405208e-06 3.395380e-03 2.652640e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 512 - NZ_Lyso_65 CB_Lyso_66 1 0.000000e+00 6.443761e-06 ; 0.369342 -6.443761e-06 3.467200e-04 7.162505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 513 + NZ_Lyso_65 CB_Lyso_66 1 0.000000e+00 5.065312e-06 ; 0.362007 -5.065312e-06 3.467200e-04 7.162505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 513 NZ_Lyso_65 CG_Lyso_66 1 0.000000e+00 1.111590e-05 ; 0.386511 -1.111590e-05 4.220952e-03 1.107028e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 514 NZ_Lyso_65 CD1_Lyso_66 1 0.000000e+00 4.442292e-06 ; 0.358069 -4.442292e-06 6.555012e-03 5.952412e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 508 515 NZ_Lyso_65 CD2_Lyso_66 1 0.000000e+00 4.442292e-06 ; 0.358069 -4.442292e-06 6.555012e-03 5.952412e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 508 516 + NZ_Lyso_65 C_Lyso_66 1 0.000000e+00 1.474125e-06 ; 0.326621 -1.474125e-06 0.000000e+00 1.574781e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 517 + NZ_Lyso_65 O_Lyso_66 1 0.000000e+00 1.991882e-06 ; 0.334918 -1.991882e-06 0.000000e+00 2.707106e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 518 + NZ_Lyso_65 N_Lyso_67 1 0.000000e+00 1.663872e-06 ; 0.329934 -1.663872e-06 0.000000e+00 2.841010e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 519 + NZ_Lyso_65 CA_Lyso_67 1 0.000000e+00 1.211040e-05 ; 0.389281 -1.211040e-05 0.000000e+00 2.098386e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 520 + NZ_Lyso_65 CB_Lyso_67 1 0.000000e+00 9.117574e-06 ; 0.380181 -9.117574e-06 0.000000e+00 1.957718e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 521 + NZ_Lyso_65 CG_Lyso_67 1 0.000000e+00 1.380095e-06 ; 0.324832 -1.380095e-06 0.000000e+00 8.337822e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 522 + NZ_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.845165e-06 ; 0.345018 -2.845165e-06 0.000000e+00 1.294863e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 523 + NZ_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.845165e-06 ; 0.345018 -2.845165e-06 0.000000e+00 1.294863e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 524 + NZ_Lyso_65 CE1_Lyso_67 1 0.000000e+00 4.638695e-06 ; 0.359363 -4.638695e-06 0.000000e+00 1.687136e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 525 + NZ_Lyso_65 CE2_Lyso_67 1 0.000000e+00 4.638695e-06 ; 0.359363 -4.638695e-06 0.000000e+00 1.687136e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 526 + NZ_Lyso_65 CZ_Lyso_67 1 0.000000e+00 3.739077e-06 ; 0.352964 -3.739077e-06 0.000000e+00 1.719533e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 527 + NZ_Lyso_65 C_Lyso_67 1 0.000000e+00 2.889316e-06 ; 0.345461 -2.889316e-06 0.000000e+00 3.006155e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 528 + NZ_Lyso_65 O_Lyso_67 1 0.000000e+00 1.292598e-06 ; 0.323064 -1.292598e-06 0.000000e+00 5.980417e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 529 NZ_Lyso_65 CA_Lyso_68 1 0.000000e+00 7.425776e-06 ; 0.373733 -7.425776e-06 2.386115e-03 6.166010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 531 NZ_Lyso_65 CB_Lyso_68 1 0.000000e+00 1.136625e-05 ; 0.387229 -1.136625e-05 1.397250e-02 5.901327e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 532 NZ_Lyso_65 CG_Lyso_68 1 0.000000e+00 9.432019e-07 ; 0.314691 -9.432019e-07 4.323485e-03 5.738645e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 533 NZ_Lyso_65 OD1_Lyso_68 1 0.000000e+00 2.161398e-06 ; 0.337205 -2.161398e-06 3.636700e-03 5.750505e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 508 534 NZ_Lyso_65 ND2_Lyso_68 1 0.000000e+00 6.988874e-06 ; 0.371850 -6.988874e-06 9.222422e-03 1.011017e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 508 535 - NZ_Lyso_65 C_Lyso_68 1 0.000000e+00 3.017738e-06 ; 0.346716 -3.017738e-06 4.997600e-04 7.498175e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 508 536 - NZ_Lyso_65 N_Lyso_69 1 0.000000e+00 1.719910e-06 ; 0.330846 -1.719910e-06 5.730100e-04 5.057850e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 508 538 NZ_Lyso_65 CA_Lyso_69 1 0.000000e+00 2.050313e-04 ; 0.492778 -2.050313e-04 5.556925e-03 2.082055e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 508 539 NZ_Lyso_65 CB_Lyso_69 1 0.000000e+00 5.516453e-05 ; 0.441711 -5.516453e-05 8.643710e-03 2.481072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 540 NZ_Lyso_65 CG_Lyso_69 1 2.443709e-03 9.819301e-06 ; 0.398724 1.520402e-01 7.857271e-02 4.213817e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 508 541 @@ -34847,7 +38898,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_65 N_Lyso_67 1 0.000000e+00 9.571690e-07 ; 0.315076 -9.571690e-07 1.000000e+00 9.619752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 509 519 C_Lyso_65 CA_Lyso_67 1 0.000000e+00 4.269315e-06 ; 0.356886 -4.269315e-06 9.999895e-01 7.976378e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 509 520 C_Lyso_65 CB_Lyso_67 1 0.000000e+00 1.399074e-05 ; 0.393991 -1.399074e-05 5.714967e-01 1.933549e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 509 521 + C_Lyso_65 CG_Lyso_67 1 0.000000e+00 1.470098e-06 ; 0.326547 -1.470098e-06 0.000000e+00 3.624350e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 522 + C_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.040478e-06 ; 0.335592 -2.040478e-06 0.000000e+00 7.363745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 523 + C_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.040478e-06 ; 0.335592 -2.040478e-06 0.000000e+00 7.363745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 524 + C_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.763176e-06 ; 0.331531 -1.763176e-06 0.000000e+00 4.505088e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 525 + C_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.763176e-06 ; 0.331531 -1.763176e-06 0.000000e+00 4.505088e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 526 + C_Lyso_65 CZ_Lyso_67 1 0.000000e+00 1.297894e-06 ; 0.323174 -1.297894e-06 0.000000e+00 2.009221e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 527 C_Lyso_65 C_Lyso_67 1 3.327558e-03 1.578700e-05 ; 0.409917 1.753443e-01 9.248967e-01 3.167715e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 509 528 + C_Lyso_65 O_Lyso_67 1 0.000000e+00 5.032081e-07 ; 0.298638 -5.032081e-07 0.000000e+00 2.635420e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 509 529 C_Lyso_65 N_Lyso_68 1 1.994438e-03 3.495054e-06 ; 0.347221 2.845295e-01 9.974744e-01 4.179230e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 509 530 C_Lyso_65 CA_Lyso_68 1 5.120827e-03 2.524716e-05 ; 0.412552 2.596616e-01 9.993489e-01 6.756665e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 509 531 C_Lyso_65 CB_Lyso_68 1 3.699372e-03 1.315005e-05 ; 0.390661 2.601768e-01 9.901426e-01 6.628387e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 509 532 @@ -34872,6 +38930,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_65 N_Lyso_67 1 0.000000e+00 2.025205e-06 ; 0.335381 -2.025205e-06 9.990852e-01 6.669754e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 510 519 O_Lyso_65 CA_Lyso_67 1 0.000000e+00 4.858541e-06 ; 0.360752 -4.858541e-06 9.887381e-01 5.155315e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 510 520 O_Lyso_65 CB_Lyso_67 1 0.000000e+00 2.347589e-06 ; 0.339535 -2.347589e-06 1.692840e-03 1.980235e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 510 521 + O_Lyso_65 CG_Lyso_67 1 0.000000e+00 7.665134e-07 ; 0.309298 -7.665134e-07 0.000000e+00 9.402003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 522 + O_Lyso_65 CD1_Lyso_67 1 0.000000e+00 2.115799e-06 ; 0.336607 -2.115799e-06 0.000000e+00 1.128293e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 523 + O_Lyso_65 CD2_Lyso_67 1 0.000000e+00 2.115799e-06 ; 0.336607 -2.115799e-06 0.000000e+00 1.128293e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 524 + O_Lyso_65 CE1_Lyso_67 1 0.000000e+00 1.812218e-06 ; 0.332290 -1.812218e-06 0.000000e+00 9.041347e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 525 + O_Lyso_65 CE2_Lyso_67 1 0.000000e+00 1.812218e-06 ; 0.332290 -1.812218e-06 0.000000e+00 9.041347e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 526 + O_Lyso_65 CZ_Lyso_67 1 0.000000e+00 9.812982e-07 ; 0.315731 -9.812982e-07 0.000000e+00 5.954310e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 527 O_Lyso_65 C_Lyso_67 1 1.632705e-03 3.645764e-06 ; 0.361532 1.827961e-01 7.788792e-01 2.311255e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 528 O_Lyso_65 O_Lyso_67 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.127478e-01 8.394782e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 510 529 O_Lyso_65 N_Lyso_68 1 5.860483e-04 3.354296e-07 ; 0.288145 2.559797e-01 9.806337e-01 7.116913e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 510 530 @@ -34889,7 +38953,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_65 CD_Lyso_69 1 1.476738e-03 1.868793e-06 ; 0.328884 2.917331e-01 3.950341e-01 4.954375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 542 O_Lyso_65 OE1_Lyso_69 1 1.230345e-03 1.325341e-06 ; 0.320172 2.855395e-01 4.288740e-01 1.762317e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 510 543 O_Lyso_65 NE2_Lyso_69 1 3.285837e-04 9.877665e-08 ; 0.258822 2.732610e-01 2.768627e-01 1.033877e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 510 544 - O_Lyso_65 C_Lyso_69 1 0.000000e+00 1.643301e-06 ; 0.329592 -1.643301e-06 2.257500e-06 4.046000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 510 545 O_Lyso_65 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 510 546 O_Lyso_65 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 510 551 O_Lyso_65 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 510 552 @@ -35015,10 +39078,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_66 CD2_Lyso_66 1 0.000000e+00 5.264733e-06 ; 0.363174 -5.264733e-06 9.999366e-01 9.958618e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 511 516 N_Lyso_66 CA_Lyso_67 1 0.000000e+00 3.876411e-06 ; 0.354027 -3.876411e-06 1.000000e+00 9.999295e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 520 N_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.244101e-06 ; 0.363055 -5.244101e-06 6.336346e-01 2.071544e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 521 + N_Lyso_66 CG_Lyso_67 1 0.000000e+00 6.303110e-07 ; 0.304296 -6.303110e-07 0.000000e+00 1.432680e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 522 + N_Lyso_66 CD1_Lyso_67 1 0.000000e+00 9.627209e-07 ; 0.315228 -9.627209e-07 0.000000e+00 3.185300e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 523 + N_Lyso_66 CD2_Lyso_67 1 0.000000e+00 9.627209e-07 ; 0.315228 -9.627209e-07 0.000000e+00 3.185300e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 524 + N_Lyso_66 CE1_Lyso_67 1 0.000000e+00 4.950968e-07 ; 0.298234 -4.950968e-07 0.000000e+00 6.630475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 525 + N_Lyso_66 CE2_Lyso_67 1 0.000000e+00 4.950968e-07 ; 0.298234 -4.950968e-07 0.000000e+00 6.630475e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 526 N_Lyso_66 C_Lyso_67 1 2.028126e-03 1.021731e-05 ; 0.414038 1.006453e-01 2.871292e-01 4.139877e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 511 528 + N_Lyso_66 O_Lyso_67 1 0.000000e+00 2.263815e-07 ; 0.279407 -2.263815e-07 0.000000e+00 1.773244e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 529 N_Lyso_66 N_Lyso_68 1 3.391187e-03 1.140351e-05 ; 0.387063 2.521187e-01 5.304165e-01 4.146372e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 511 530 N_Lyso_66 CA_Lyso_68 1 1.131575e-02 1.227285e-04 ; 0.470483 2.608321e-01 3.980606e-01 2.631372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 531 N_Lyso_66 CB_Lyso_68 1 4.538898e-03 3.578177e-05 ; 0.446120 1.439392e-01 2.298928e-02 1.403177e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 532 + N_Lyso_66 OD1_Lyso_68 1 0.000000e+00 4.860342e-07 ; 0.297775 -4.860342e-07 0.000000e+00 1.565742e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 534 N_Lyso_66 ND2_Lyso_68 1 0.000000e+00 1.531498e-06 ; 0.327662 -1.531498e-06 1.508215e-03 1.674155e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 511 535 N_Lyso_66 CA_Lyso_69 1 7.311982e-03 8.562426e-05 ; 0.476534 1.561038e-01 2.905255e-02 2.500000e-08 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 511 539 N_Lyso_66 CB_Lyso_69 1 7.224416e-03 4.996762e-05 ; 0.436497 2.611301e-01 2.192230e-01 7.555250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 511 540 @@ -35027,15 +39097,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_66 OE1_Lyso_69 1 1.083049e-03 1.944689e-06 ; 0.348632 1.507946e-01 2.623106e-02 3.270725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 511 543 N_Lyso_66 NE2_Lyso_69 1 1.405838e-03 1.946297e-06 ; 0.333846 2.538642e-01 1.906186e-01 4.934625e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 511 544 CA_Lyso_66 CB_Lyso_67 1 0.000000e+00 5.131929e-05 ; 0.439060 -5.131929e-05 9.999978e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 521 + CA_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.432248e-05 ; 0.394762 -1.432248e-05 0.000000e+00 6.131677e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 522 + CA_Lyso_66 CD1_Lyso_67 1 0.000000e+00 1.484221e-05 ; 0.395936 -1.484221e-05 0.000000e+00 3.719136e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 523 + CA_Lyso_66 CD2_Lyso_67 1 0.000000e+00 1.484221e-05 ; 0.395936 -1.484221e-05 0.000000e+00 3.719136e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 524 + CA_Lyso_66 CE1_Lyso_67 1 0.000000e+00 1.012102e-05 ; 0.383503 -1.012102e-05 0.000000e+00 1.244958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 525 + CA_Lyso_66 CE2_Lyso_67 1 0.000000e+00 1.012102e-05 ; 0.383503 -1.012102e-05 0.000000e+00 1.244958e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 526 + CA_Lyso_66 CZ_Lyso_67 1 0.000000e+00 6.725523e-06 ; 0.370661 -6.725523e-06 0.000000e+00 2.697398e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 527 CA_Lyso_66 C_Lyso_67 1 0.000000e+00 9.589320e-06 ; 0.381782 -9.589320e-06 9.999851e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 528 CA_Lyso_66 O_Lyso_67 1 0.000000e+00 4.930057e-05 ; 0.437594 -4.930057e-05 9.832730e-02 6.777857e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 529 CA_Lyso_66 N_Lyso_68 1 0.000000e+00 4.346108e-06 ; 0.357417 -4.346108e-06 9.999878e-01 4.579388e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 512 530 CA_Lyso_66 CA_Lyso_68 1 0.000000e+00 2.685768e-05 ; 0.415996 -2.685768e-05 9.999725e-01 4.343370e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 512 531 CA_Lyso_66 CB_Lyso_68 1 7.177828e-03 1.458195e-04 ; 0.522361 8.833043e-02 6.276265e-01 1.146902e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 532 - CA_Lyso_66 CG_Lyso_68 1 0.000000e+00 1.165102e-05 ; 0.388029 -1.165102e-05 1.712425e-04 3.381899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 533 - CA_Lyso_66 OD1_Lyso_68 1 0.000000e+00 4.081120e-06 ; 0.355548 -4.081120e-06 2.311975e-04 3.581420e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 534 + CA_Lyso_66 CG_Lyso_68 1 0.000000e+00 7.401937e-06 ; 0.373633 -7.401937e-06 1.712425e-04 3.381899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 533 + CA_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.919512e-06 ; 0.345761 -2.919512e-06 2.311975e-04 3.581420e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 534 CA_Lyso_66 ND2_Lyso_68 1 0.000000e+00 8.992322e-06 ; 0.379743 -8.992322e-06 2.188330e-03 5.274884e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 512 535 CA_Lyso_66 C_Lyso_68 1 8.744182e-03 1.207624e-04 ; 0.489819 1.582875e-01 5.214619e-01 2.479811e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 512 536 + CA_Lyso_66 O_Lyso_68 1 0.000000e+00 2.519702e-06 ; 0.341543 -2.519702e-06 0.000000e+00 3.576838e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 512 537 CA_Lyso_66 N_Lyso_69 1 6.913123e-03 3.516602e-05 ; 0.414707 3.397546e-01 9.952894e-01 1.362537e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 512 538 CA_Lyso_66 CA_Lyso_69 1 1.030903e-02 1.080389e-04 ; 0.467800 2.459207e-01 9.989979e-01 8.798572e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 512 539 CA_Lyso_66 CB_Lyso_69 1 4.623319e-03 2.083989e-05 ; 0.406434 2.564202e-01 9.982765e-01 7.183807e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 512 540 @@ -35052,13 +39129,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_66 OD2_Lyso_70 1 5.892058e-03 3.486631e-05 ; 0.425295 2.489247e-01 1.733351e-01 4.705775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 512 552 CB_Lyso_66 CA_Lyso_67 1 0.000000e+00 2.528158e-05 ; 0.413905 -2.528158e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 520 CB_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.749184e-05 ; 0.401393 -1.749184e-05 9.734482e-01 5.322484e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 521 + CB_Lyso_66 CG_Lyso_67 1 0.000000e+00 4.648461e-06 ; 0.359426 -4.648461e-06 0.000000e+00 7.306836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 522 + CB_Lyso_66 CD1_Lyso_67 1 0.000000e+00 7.043700e-06 ; 0.372092 -7.043700e-06 0.000000e+00 6.039894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 523 + CB_Lyso_66 CD2_Lyso_67 1 0.000000e+00 7.043700e-06 ; 0.372092 -7.043700e-06 0.000000e+00 6.039894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 524 + CB_Lyso_66 CE1_Lyso_67 1 0.000000e+00 4.705170e-06 ; 0.359789 -4.705170e-06 0.000000e+00 3.103818e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 525 + CB_Lyso_66 CE2_Lyso_67 1 0.000000e+00 4.705170e-06 ; 0.359789 -4.705170e-06 0.000000e+00 3.103818e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 526 + CB_Lyso_66 CZ_Lyso_67 1 0.000000e+00 4.065465e-06 ; 0.355434 -4.065465e-06 0.000000e+00 1.400868e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 527 CB_Lyso_66 C_Lyso_67 1 0.000000e+00 8.042413e-05 ; 0.455808 -8.042413e-05 4.708897e-02 5.712352e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 528 + CB_Lyso_66 O_Lyso_67 1 0.000000e+00 1.974523e-06 ; 0.334674 -1.974523e-06 0.000000e+00 2.313058e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 529 + CB_Lyso_66 N_Lyso_68 1 0.000000e+00 3.195235e-06 ; 0.348371 -3.195235e-06 0.000000e+00 1.046488e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 513 530 + CB_Lyso_66 CA_Lyso_68 1 0.000000e+00 2.664913e-05 ; 0.415726 -2.664913e-05 0.000000e+00 1.397025e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 531 + CB_Lyso_66 CB_Lyso_68 1 0.000000e+00 1.195783e-05 ; 0.388870 -1.195783e-05 0.000000e+00 6.898934e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 532 + CB_Lyso_66 CG_Lyso_68 1 0.000000e+00 4.348644e-06 ; 0.357434 -4.348644e-06 0.000000e+00 3.374217e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 533 + CB_Lyso_66 OD1_Lyso_68 1 0.000000e+00 3.145448e-06 ; 0.347915 -3.145448e-06 0.000000e+00 3.507207e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 534 + CB_Lyso_66 ND2_Lyso_68 1 0.000000e+00 7.661975e-06 ; 0.374710 -7.661975e-06 0.000000e+00 4.438495e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 513 535 + CB_Lyso_66 C_Lyso_68 1 0.000000e+00 3.730226e-06 ; 0.352894 -3.730226e-06 0.000000e+00 2.962116e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 536 + CB_Lyso_66 O_Lyso_68 1 0.000000e+00 2.358812e-06 ; 0.339670 -2.358812e-06 0.000000e+00 4.208551e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 537 + CB_Lyso_66 N_Lyso_69 1 0.000000e+00 4.055632e-06 ; 0.355362 -4.055632e-06 0.000000e+00 2.831375e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 513 538 CB_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.009609e-04 ; 0.464529 -1.009609e-04 2.096469e-02 1.625199e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 513 539 CB_Lyso_66 CB_Lyso_69 1 8.942554e-03 1.207793e-04 ; 0.488002 1.655277e-01 2.571070e-01 1.063662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 540 CB_Lyso_66 CG_Lyso_69 1 4.143872e-03 3.829780e-05 ; 0.458101 1.120931e-01 1.049608e-01 1.214139e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 513 541 CB_Lyso_66 CD_Lyso_69 1 4.017407e-03 3.509903e-05 ; 0.453828 1.149573e-01 5.155658e-02 5.644025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 542 CB_Lyso_66 OE1_Lyso_69 1 1.705394e-03 7.103475e-06 ; 0.401120 1.023573e-01 2.871030e-02 4.005352e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 543 CB_Lyso_66 NE2_Lyso_69 1 3.306530e-03 1.812585e-05 ; 0.419908 1.507948e-01 1.447984e-01 7.953820e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 513 544 + CB_Lyso_66 O_Lyso_69 1 0.000000e+00 2.071190e-06 ; 0.336010 -2.071190e-06 0.000000e+00 1.725490e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 513 546 CB_Lyso_66 CG_Lyso_70 1 8.018168e-03 6.978324e-05 ; 0.453537 2.303240e-01 1.211827e-01 1.199347e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 513 550 CB_Lyso_66 OD1_Lyso_70 1 1.810365e-03 6.520160e-06 ; 0.391515 1.256650e-01 1.617365e-02 1.062995e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 513 551 CB_Lyso_66 OD2_Lyso_70 1 1.810365e-03 6.520160e-06 ; 0.391515 1.256650e-01 1.617365e-02 1.062995e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 513 552 @@ -35066,14 +39160,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_66 N_Lyso_67 1 0.000000e+00 3.276059e-05 ; 0.422941 -3.276059e-05 1.000000e+00 9.999885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 519 CG_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.588568e-04 ; 0.482411 -1.588568e-04 9.993274e-01 9.935066e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 520 CG_Lyso_66 CB_Lyso_67 1 0.000000e+00 1.465961e-04 ; 0.479193 -1.465961e-04 1.056938e-01 2.060886e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 521 - CG_Lyso_66 C_Lyso_67 1 0.000000e+00 1.761617e-05 ; 0.401630 -1.761617e-05 1.712925e-04 2.290939e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 528 + CG_Lyso_66 CG_Lyso_67 1 0.000000e+00 8.343943e-06 ; 0.377382 -8.343943e-06 0.000000e+00 2.866052e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 522 + CG_Lyso_66 CD1_Lyso_67 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 0.000000e+00 3.512889e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 523 + CG_Lyso_66 CD2_Lyso_67 1 0.000000e+00 1.294078e-05 ; 0.391438 -1.294078e-05 0.000000e+00 3.512889e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 524 + CG_Lyso_66 CE1_Lyso_67 1 0.000000e+00 9.270401e-06 ; 0.380708 -9.270401e-06 0.000000e+00 2.145196e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 525 + CG_Lyso_66 CE2_Lyso_67 1 0.000000e+00 9.270401e-06 ; 0.380708 -9.270401e-06 0.000000e+00 2.145196e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 526 + CG_Lyso_66 CZ_Lyso_67 1 0.000000e+00 6.985094e-06 ; 0.371833 -6.985094e-06 0.000000e+00 1.213175e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 527 + CG_Lyso_66 C_Lyso_67 1 0.000000e+00 1.336768e-05 ; 0.392498 -1.336768e-05 1.712925e-04 2.290939e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 528 + CG_Lyso_66 O_Lyso_67 1 0.000000e+00 6.200367e-06 ; 0.368158 -6.200367e-06 0.000000e+00 1.576501e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 529 + CG_Lyso_66 N_Lyso_68 1 0.000000e+00 6.240869e-06 ; 0.368358 -6.240869e-06 0.000000e+00 7.052631e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 530 + CG_Lyso_66 CA_Lyso_68 1 0.000000e+00 5.680072e-05 ; 0.442788 -5.680072e-05 0.000000e+00 1.491155e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 531 + CG_Lyso_66 CB_Lyso_68 1 0.000000e+00 2.879947e-05 ; 0.418423 -2.879947e-05 0.000000e+00 7.359108e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 532 + CG_Lyso_66 CG_Lyso_68 1 0.000000e+00 8.979935e-06 ; 0.379699 -8.979935e-06 0.000000e+00 3.779012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 533 + CG_Lyso_66 OD1_Lyso_68 1 0.000000e+00 6.817543e-06 ; 0.371081 -6.817543e-06 0.000000e+00 3.806263e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 534 + CG_Lyso_66 ND2_Lyso_68 1 0.000000e+00 1.319715e-05 ; 0.392079 -1.319715e-05 0.000000e+00 4.752877e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 514 535 + CG_Lyso_66 C_Lyso_68 1 0.000000e+00 7.628334e-06 ; 0.374572 -7.628334e-06 0.000000e+00 2.139724e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 536 + CG_Lyso_66 O_Lyso_68 1 0.000000e+00 6.135728e-06 ; 0.367837 -6.135728e-06 0.000000e+00 3.595869e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 537 + CG_Lyso_66 N_Lyso_69 1 0.000000e+00 8.115021e-06 ; 0.376508 -8.115021e-06 0.000000e+00 2.297167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 538 CG_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.683318e-04 ; 0.484746 -1.683318e-04 2.529783e-02 1.836915e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 514 539 CG_Lyso_66 CB_Lyso_69 1 1.119315e-02 2.043420e-04 ; 0.513138 1.532805e-01 2.302300e-01 1.205594e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 540 CG_Lyso_66 CG_Lyso_69 1 5.754862e-03 7.714962e-05 ; 0.487397 1.073189e-01 1.275697e-01 1.617658e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 541 CG_Lyso_66 CD_Lyso_69 1 5.485092e-03 5.144329e-05 ; 0.459224 1.462107e-01 1.387674e-01 8.325477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 542 CG_Lyso_66 OE1_Lyso_69 1 2.240806e-03 8.211149e-06 ; 0.392645 1.528778e-01 1.151076e-01 6.074472e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 543 CG_Lyso_66 NE2_Lyso_69 1 4.182241e-03 2.703669e-05 ; 0.431609 1.617352e-01 2.571473e-01 1.144367e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 514 544 - CG_Lyso_66 N_Lyso_70 1 0.000000e+00 9.157937e-06 ; 0.380321 -9.157937e-06 3.671725e-04 1.499100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 514 547 + CG_Lyso_66 O_Lyso_69 1 0.000000e+00 4.275654e-06 ; 0.356930 -4.275654e-06 0.000000e+00 1.746617e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 514 546 CG_Lyso_66 CB_Lyso_70 1 1.174555e-02 2.436015e-04 ; 0.524165 1.415815e-01 3.394934e-02 2.226580e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 514 549 CG_Lyso_66 CG_Lyso_70 1 6.588954e-03 5.237026e-05 ; 0.446730 2.072470e-01 1.723726e-01 3.195295e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 514 550 CG_Lyso_66 OD1_Lyso_70 1 2.865726e-03 1.069630e-05 ; 0.393852 1.919446e-01 1.088842e-01 2.709502e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 514 551 @@ -35082,17 +39192,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_66 O_Lyso_66 1 0.000000e+00 8.452828e-06 ; 0.377790 -8.452828e-06 2.158804e-01 1.596344e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 518 CD1_Lyso_66 N_Lyso_67 1 0.000000e+00 1.585943e-05 ; 0.398129 -1.585943e-05 6.934220e-02 5.508371e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 519 CD1_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.062949e-04 ; 0.466526 -1.062949e-04 3.843424e-02 2.960002e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 520 - CD1_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.821969e-06 ; 0.371101 -6.821969e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 521 + CD1_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.075446e-06 ; 0.367535 -6.075446e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 521 + CD1_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.646328e-06 ; 0.329642 -1.646328e-06 0.000000e+00 5.598390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 522 + CD1_Lyso_66 CD1_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 523 + CD1_Lyso_66 CD2_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 524 + CD1_Lyso_66 CE1_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 525 + CD1_Lyso_66 CE2_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 526 + CD1_Lyso_66 CZ_Lyso_67 1 0.000000e+00 2.436451e-06 ; 0.340588 -2.436451e-06 0.000000e+00 8.377498e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 527 + CD1_Lyso_66 C_Lyso_67 1 0.000000e+00 3.406761e-06 ; 0.350237 -3.406761e-06 0.000000e+00 2.584712e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 528 + CD1_Lyso_66 O_Lyso_67 1 0.000000e+00 2.390438e-06 ; 0.340048 -2.390438e-06 0.000000e+00 3.688439e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 529 + CD1_Lyso_66 N_Lyso_68 1 0.000000e+00 1.344717e-06 ; 0.324130 -1.344717e-06 0.000000e+00 1.193490e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 530 + CD1_Lyso_66 CA_Lyso_68 1 0.000000e+00 1.504926e-05 ; 0.396393 -1.504926e-05 0.000000e+00 3.659102e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 531 + CD1_Lyso_66 CB_Lyso_68 1 0.000000e+00 9.390552e-06 ; 0.381116 -9.390552e-06 0.000000e+00 3.205853e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 532 + CD1_Lyso_66 CG_Lyso_68 1 0.000000e+00 2.851981e-06 ; 0.345087 -2.851981e-06 0.000000e+00 1.362497e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 533 + CD1_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.750212e-06 ; 0.344044 -2.750212e-06 0.000000e+00 1.559234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 534 + CD1_Lyso_66 ND2_Lyso_68 1 0.000000e+00 6.453153e-06 ; 0.369386 -6.453153e-06 0.000000e+00 1.961123e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 515 535 + CD1_Lyso_66 C_Lyso_68 1 0.000000e+00 2.141403e-06 ; 0.336944 -2.141403e-06 0.000000e+00 9.283005e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 536 + CD1_Lyso_66 O_Lyso_68 1 0.000000e+00 2.899171e-06 ; 0.345559 -2.899171e-06 0.000000e+00 1.809585e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 537 CD1_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.059734e-05 ; 0.384975 -1.059734e-05 2.879055e-03 1.012132e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 539 CD1_Lyso_66 CB_Lyso_69 1 3.180466e-03 1.901667e-05 ; 0.426030 1.329802e-01 1.026156e-01 7.941482e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 540 CD1_Lyso_66 CG_Lyso_69 1 1.521060e-03 6.783556e-06 ; 0.405713 8.526591e-02 5.513734e-02 1.068762e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 541 CD1_Lyso_66 CD_Lyso_69 1 1.222634e-03 2.982067e-06 ; 0.366891 1.253186e-01 8.297843e-02 7.441852e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 542 CD1_Lyso_66 OE1_Lyso_69 1 6.496965e-04 5.596272e-07 ; 0.308459 1.885655e-01 1.954811e-01 5.191203e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 515 543 CD1_Lyso_66 NE2_Lyso_69 1 9.745223e-04 1.325514e-06 ; 0.332863 1.791180e-01 2.775296e-01 8.839448e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 515 544 - CD1_Lyso_66 C_Lyso_69 1 0.000000e+00 6.448005e-06 ; 0.369362 -6.448005e-06 1.328675e-04 6.935100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 545 - CD1_Lyso_66 N_Lyso_70 1 0.000000e+00 3.931167e-06 ; 0.354441 -3.931167e-06 8.467250e-05 3.346575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 515 547 - CD1_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.707926e-05 ; 0.416281 -2.707926e-05 9.520275e-04 2.391115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 548 - CD1_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.312137e-05 ; 0.391891 -1.312137e-05 1.148615e-03 2.852340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 549 + CD1_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.482362e-05 ; 0.413275 -2.482362e-05 0.000000e+00 1.943505e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 515 548 + CD1_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.243106e-05 ; 0.390130 -1.243106e-05 5.001175e-04 2.417627e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 515 549 CD1_Lyso_66 CG_Lyso_70 1 2.680074e-03 1.604142e-05 ; 0.426104 1.119414e-01 3.881245e-02 4.502772e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 515 550 CD1_Lyso_66 OD1_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 515 551 CD1_Lyso_66 OD2_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 515 552 @@ -35100,28 +39224,49 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_66 O_Lyso_66 1 0.000000e+00 8.452828e-06 ; 0.377790 -8.452828e-06 2.158804e-01 1.596344e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 518 CD2_Lyso_66 N_Lyso_67 1 0.000000e+00 1.585943e-05 ; 0.398129 -1.585943e-05 6.934220e-02 5.508371e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 519 CD2_Lyso_66 CA_Lyso_67 1 0.000000e+00 1.062949e-04 ; 0.466526 -1.062949e-04 3.843424e-02 2.960002e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 520 - CD2_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.821969e-06 ; 0.371101 -6.821969e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 521 + CD2_Lyso_66 CB_Lyso_67 1 0.000000e+00 6.075446e-06 ; 0.367535 -6.075446e-06 9.429725e-04 2.089426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 521 + CD2_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.646328e-06 ; 0.329642 -1.646328e-06 0.000000e+00 5.598390e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 522 + CD2_Lyso_66 CD1_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 523 + CD2_Lyso_66 CD2_Lyso_67 1 0.000000e+00 3.147646e-06 ; 0.347936 -3.147646e-06 0.000000e+00 1.089561e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 524 + CD2_Lyso_66 CE1_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 525 + CD2_Lyso_66 CE2_Lyso_67 1 0.000000e+00 2.484480e-06 ; 0.341143 -2.484480e-06 0.000000e+00 7.369290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 526 + CD2_Lyso_66 CZ_Lyso_67 1 0.000000e+00 2.436451e-06 ; 0.340588 -2.436451e-06 0.000000e+00 8.377498e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 527 + CD2_Lyso_66 C_Lyso_67 1 0.000000e+00 3.406761e-06 ; 0.350237 -3.406761e-06 0.000000e+00 2.584712e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 528 + CD2_Lyso_66 O_Lyso_67 1 0.000000e+00 2.390438e-06 ; 0.340048 -2.390438e-06 0.000000e+00 3.688439e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 529 + CD2_Lyso_66 N_Lyso_68 1 0.000000e+00 1.344717e-06 ; 0.324130 -1.344717e-06 0.000000e+00 1.193490e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 530 + CD2_Lyso_66 CA_Lyso_68 1 0.000000e+00 1.504926e-05 ; 0.396393 -1.504926e-05 0.000000e+00 3.659102e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 531 + CD2_Lyso_66 CB_Lyso_68 1 0.000000e+00 9.390552e-06 ; 0.381116 -9.390552e-06 0.000000e+00 3.205853e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 532 + CD2_Lyso_66 CG_Lyso_68 1 0.000000e+00 2.851981e-06 ; 0.345087 -2.851981e-06 0.000000e+00 1.362497e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 533 + CD2_Lyso_66 OD1_Lyso_68 1 0.000000e+00 2.750212e-06 ; 0.344044 -2.750212e-06 0.000000e+00 1.559234e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 534 + CD2_Lyso_66 ND2_Lyso_68 1 0.000000e+00 6.453153e-06 ; 0.369386 -6.453153e-06 0.000000e+00 1.961123e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 516 535 + CD2_Lyso_66 C_Lyso_68 1 0.000000e+00 2.141403e-06 ; 0.336944 -2.141403e-06 0.000000e+00 9.283005e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 536 + CD2_Lyso_66 O_Lyso_68 1 0.000000e+00 2.899171e-06 ; 0.345559 -2.899171e-06 0.000000e+00 1.809585e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 537 CD2_Lyso_66 CA_Lyso_69 1 0.000000e+00 1.059734e-05 ; 0.384975 -1.059734e-05 2.879055e-03 1.012132e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 539 CD2_Lyso_66 CB_Lyso_69 1 3.180466e-03 1.901667e-05 ; 0.426030 1.329802e-01 1.026156e-01 7.941482e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 540 CD2_Lyso_66 CG_Lyso_69 1 1.521060e-03 6.783556e-06 ; 0.405713 8.526591e-02 5.513734e-02 1.068762e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 541 CD2_Lyso_66 CD_Lyso_69 1 1.222634e-03 2.982067e-06 ; 0.366891 1.253186e-01 8.297843e-02 7.441852e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 542 CD2_Lyso_66 OE1_Lyso_69 1 6.496965e-04 5.596272e-07 ; 0.308459 1.885655e-01 1.954811e-01 5.191203e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 516 543 CD2_Lyso_66 NE2_Lyso_69 1 9.745223e-04 1.325514e-06 ; 0.332863 1.791180e-01 2.775296e-01 8.839448e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 516 544 - CD2_Lyso_66 C_Lyso_69 1 0.000000e+00 6.448005e-06 ; 0.369362 -6.448005e-06 1.328675e-04 6.935100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 545 - CD2_Lyso_66 N_Lyso_70 1 0.000000e+00 3.931167e-06 ; 0.354441 -3.931167e-06 8.467250e-05 3.346575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 516 547 - CD2_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.707926e-05 ; 0.416281 -2.707926e-05 9.520275e-04 2.391115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 548 - CD2_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.312137e-05 ; 0.391891 -1.312137e-05 1.148615e-03 2.852340e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 549 + CD2_Lyso_66 CA_Lyso_70 1 0.000000e+00 2.482362e-05 ; 0.413275 -2.482362e-05 0.000000e+00 1.943505e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 516 548 + CD2_Lyso_66 CB_Lyso_70 1 0.000000e+00 1.243106e-05 ; 0.390130 -1.243106e-05 5.001175e-04 2.417627e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 516 549 CD2_Lyso_66 CG_Lyso_70 1 2.680074e-03 1.604142e-05 ; 0.426104 1.119414e-01 3.881245e-02 4.502772e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 516 550 CD2_Lyso_66 OD1_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 516 551 CD2_Lyso_66 OD2_Lyso_70 1 6.534508e-04 1.344583e-06 ; 0.356639 7.939227e-02 1.703354e-02 3.696800e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 516 552 C_Lyso_66 CG_Lyso_67 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.073189e-01 9.449461e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 522 C_Lyso_66 CD1_Lyso_67 1 0.000000e+00 4.523103e-06 ; 0.358608 -4.523103e-06 1.522552e-03 5.136714e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 523 C_Lyso_66 CD2_Lyso_67 1 0.000000e+00 4.523103e-06 ; 0.358608 -4.523103e-06 1.522552e-03 5.136714e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 524 + C_Lyso_66 CE1_Lyso_67 1 0.000000e+00 1.918967e-06 ; 0.333879 -1.918967e-06 0.000000e+00 9.473559e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 525 + C_Lyso_66 CE2_Lyso_67 1 0.000000e+00 1.918967e-06 ; 0.333879 -1.918967e-06 0.000000e+00 9.473559e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 526 + C_Lyso_66 CZ_Lyso_67 1 0.000000e+00 9.878233e-07 ; 0.315905 -9.878233e-07 0.000000e+00 1.149268e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 527 C_Lyso_66 O_Lyso_67 1 0.000000e+00 4.567884e-06 ; 0.358902 -4.567884e-06 1.000000e+00 8.927332e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 529 C_Lyso_66 N_Lyso_68 1 0.000000e+00 1.044254e-06 ; 0.317371 -1.044254e-06 9.999962e-01 9.463464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 517 530 C_Lyso_66 CA_Lyso_68 1 0.000000e+00 4.366504e-06 ; 0.357556 -4.366504e-06 1.000000e+00 7.546296e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 517 531 C_Lyso_66 CB_Lyso_68 1 0.000000e+00 1.258164e-05 ; 0.390521 -1.258164e-05 4.526511e-01 1.680763e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 517 532 + C_Lyso_66 CG_Lyso_68 1 0.000000e+00 1.625007e-06 ; 0.329284 -1.625007e-06 0.000000e+00 4.825123e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 533 + C_Lyso_66 OD1_Lyso_68 1 0.000000e+00 5.878172e-07 ; 0.302531 -5.878172e-07 0.000000e+00 4.315472e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 534 + C_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.174668e-06 ; 0.337377 -2.174668e-06 4.991275e-04 6.219784e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 517 535 C_Lyso_66 C_Lyso_68 1 3.467020e-03 1.731653e-05 ; 0.413445 1.735368e-01 9.551452e-01 3.387092e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 517 536 + C_Lyso_66 O_Lyso_68 1 0.000000e+00 4.999687e-07 ; 0.298478 -4.999687e-07 0.000000e+00 2.924073e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 517 537 C_Lyso_66 N_Lyso_69 1 2.014107e-03 3.250190e-06 ; 0.342482 3.120301e-01 9.979353e-01 2.463065e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 517 538 C_Lyso_66 CA_Lyso_69 1 5.132284e-03 2.343817e-05 ; 0.407320 2.809556e-01 9.991054e-01 4.484080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 517 539 C_Lyso_66 CB_Lyso_69 1 3.882833e-03 1.281078e-05 ; 0.385838 2.942130e-01 9.955562e-01 3.462072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 517 540 @@ -35138,12 +39283,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_66 OD2_Lyso_70 1 1.981093e-03 3.272544e-06 ; 0.343819 2.998224e-01 4.615692e-01 1.266075e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 517 552 O_Lyso_66 O_Lyso_66 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 518 518 O_Lyso_66 CB_Lyso_67 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999954e-01 9.999400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 518 521 + O_Lyso_66 CG_Lyso_67 1 0.000000e+00 1.922062e-06 ; 0.333924 -1.922062e-06 0.000000e+00 3.843795e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 522 + O_Lyso_66 CD1_Lyso_67 1 0.000000e+00 2.551493e-06 ; 0.341900 -2.551493e-06 0.000000e+00 2.049684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 523 + O_Lyso_66 CD2_Lyso_67 1 0.000000e+00 2.551493e-06 ; 0.341900 -2.551493e-06 0.000000e+00 2.049684e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 524 + O_Lyso_66 CE1_Lyso_67 1 0.000000e+00 7.209600e-07 ; 0.307723 -7.209600e-07 0.000000e+00 3.672424e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 525 + O_Lyso_66 CE2_Lyso_67 1 0.000000e+00 7.209600e-07 ; 0.307723 -7.209600e-07 0.000000e+00 3.672424e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 526 + O_Lyso_66 CZ_Lyso_67 1 0.000000e+00 3.975380e-07 ; 0.292830 -3.975380e-07 0.000000e+00 1.069943e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 527 O_Lyso_66 C_Lyso_67 1 0.000000e+00 4.538921e-07 ; 0.296082 -4.538921e-07 9.999848e-01 9.797009e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 528 O_Lyso_66 O_Lyso_67 1 0.000000e+00 2.752950e-06 ; 0.344072 -2.752950e-06 9.999911e-01 8.591237e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 529 O_Lyso_66 N_Lyso_68 1 0.000000e+00 1.598978e-06 ; 0.328842 -1.598978e-06 9.995090e-01 5.913813e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 518 530 O_Lyso_66 CA_Lyso_68 1 0.000000e+00 3.834035e-06 ; 0.353702 -3.834035e-06 9.965955e-01 4.448189e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 518 531 O_Lyso_66 CB_Lyso_68 1 0.000000e+00 2.642324e-05 ; 0.415431 -2.642324e-05 2.323445e-02 1.627239e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 518 532 + O_Lyso_66 CG_Lyso_68 1 0.000000e+00 7.882788e-07 ; 0.310020 -7.882788e-07 0.000000e+00 9.093020e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 533 O_Lyso_66 OD1_Lyso_68 1 0.000000e+00 1.060309e-05 ; 0.384993 -1.060309e-05 1.640125e-03 2.105833e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 534 + O_Lyso_66 ND2_Lyso_68 1 0.000000e+00 2.029857e-06 ; 0.335446 -2.029857e-06 0.000000e+00 8.774580e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 518 535 O_Lyso_66 C_Lyso_68 1 1.703966e-03 3.753979e-06 ; 0.360721 1.933615e-01 9.102146e-01 2.204080e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 518 536 O_Lyso_66 O_Lyso_68 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.180940e-01 8.456346e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 518 537 O_Lyso_66 N_Lyso_69 1 4.622295e-04 1.904020e-07 ; 0.272774 2.805329e-01 9.976370e-01 4.514057e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 518 538 @@ -35281,15 +39434,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_66 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 518 1284 N_Lyso_67 CD1_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.296864e-01 8.302692e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 523 N_Lyso_67 CD2_Lyso_67 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.420209e-01 8.292402e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 524 + N_Lyso_67 CE1_Lyso_67 1 0.000000e+00 1.346701e-06 ; 0.324170 -1.346701e-06 0.000000e+00 2.499744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 525 + N_Lyso_67 CE2_Lyso_67 1 0.000000e+00 1.346701e-06 ; 0.324170 -1.346701e-06 0.000000e+00 2.499744e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 526 + N_Lyso_67 CZ_Lyso_67 1 0.000000e+00 7.134884e-07 ; 0.307455 -7.134884e-07 0.000000e+00 2.210255e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 527 N_Lyso_67 CA_Lyso_68 1 0.000000e+00 4.713084e-06 ; 0.359839 -4.713084e-06 1.000000e+00 9.999286e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 531 N_Lyso_67 CB_Lyso_68 1 0.000000e+00 5.636284e-06 ; 0.365244 -5.636284e-06 4.711596e-01 2.367110e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 532 - N_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.354823e-06 ; 0.324332 -1.354823e-06 3.553050e-04 3.342541e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 535 + N_Lyso_67 CG_Lyso_68 1 0.000000e+00 8.088112e-07 ; 0.310685 -8.088112e-07 0.000000e+00 2.813172e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 533 + N_Lyso_67 OD1_Lyso_68 1 0.000000e+00 3.478244e-07 ; 0.289588 -3.478244e-07 0.000000e+00 2.720397e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 519 534 + N_Lyso_67 ND2_Lyso_68 1 0.000000e+00 1.032242e-06 ; 0.317065 -1.032242e-06 3.553050e-04 3.342541e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 535 N_Lyso_67 C_Lyso_68 1 1.583766e-03 8.119513e-06 ; 0.415247 7.723104e-02 2.373114e-01 5.369093e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 519 536 + N_Lyso_67 O_Lyso_68 1 0.000000e+00 2.487114e-07 ; 0.281606 -2.487114e-07 0.000000e+00 2.351319e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 519 537 N_Lyso_67 N_Lyso_69 1 3.699216e-03 1.189597e-05 ; 0.384192 2.875805e-01 7.240397e-01 2.860622e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 519 538 N_Lyso_67 CA_Lyso_69 1 1.274127e-02 1.340852e-04 ; 0.468125 3.026804e-01 5.910960e-01 1.746492e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 539 N_Lyso_67 CB_Lyso_69 1 5.339898e-03 4.198298e-05 ; 0.445920 1.697980e-01 3.781177e-02 6.067500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 540 N_Lyso_67 CG_Lyso_69 1 3.894549e-03 2.806518e-05 ; 0.439493 1.351097e-01 2.064393e-02 1.533502e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 541 - N_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.932138e-06 ; 0.334069 -1.932138e-06 2.281050e-04 5.962150e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 519 544 N_Lyso_67 N_Lyso_70 1 2.079959e-03 8.224568e-06 ; 0.397658 1.315033e-01 1.809667e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 519 547 N_Lyso_67 CA_Lyso_70 1 1.056921e-02 1.209833e-04 ; 0.474731 2.308338e-01 1.223774e-01 1.495500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 519 548 N_Lyso_67 CB_Lyso_70 1 7.796297e-03 5.191381e-05 ; 0.433743 2.927075e-01 4.025108e-01 9.430000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 519 549 @@ -35309,8 +39467,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_67 CA_Lyso_69 1 0.000000e+00 1.858979e-05 ; 0.403434 -1.858979e-05 1.000000e+00 3.919639e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 520 539 CA_Lyso_67 CB_Lyso_69 1 8.671993e-03 1.692187e-04 ; 0.518866 1.111039e-01 8.165295e-01 9.626746e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 540 CA_Lyso_67 CG_Lyso_69 1 0.000000e+00 1.012156e-04 ; 0.464626 -1.012156e-04 6.044141e-02 1.242675e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 541 + CA_Lyso_67 CD_Lyso_69 1 0.000000e+00 4.776279e-06 ; 0.360239 -4.776279e-06 0.000000e+00 9.824415e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 520 542 + CA_Lyso_67 OE1_Lyso_69 1 0.000000e+00 4.875263e-06 ; 0.360855 -4.875263e-06 0.000000e+00 4.491432e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 520 543 CA_Lyso_67 NE2_Lyso_69 1 0.000000e+00 7.800081e-06 ; 0.375268 -7.800081e-06 1.498103e-03 1.687887e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 520 544 CA_Lyso_67 C_Lyso_69 1 9.741986e-03 1.214335e-04 ; 0.481521 1.953873e-01 9.182471e-01 2.138520e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 520 545 + CA_Lyso_67 O_Lyso_69 1 0.000000e+00 2.492362e-06 ; 0.341233 -2.492362e-06 0.000000e+00 2.832200e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 520 546 CA_Lyso_67 N_Lyso_70 1 4.976827e-03 1.945138e-05 ; 0.396886 3.183427e-01 1.000000e+00 2.185845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 520 547 CA_Lyso_67 CA_Lyso_70 1 7.444418e-03 5.820140e-05 ; 0.445503 2.380499e-01 1.000000e+00 1.024763e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 520 548 CA_Lyso_67 CB_Lyso_70 1 3.734694e-03 1.350614e-05 ; 0.391783 2.581778e-01 9.999030e-01 6.956222e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 520 549 @@ -35333,12 +39494,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_67 OD1_Lyso_68 1 0.000000e+00 1.704800e-05 ; 0.400534 -1.704800e-05 8.604904e-02 5.177750e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 534 CB_Lyso_67 ND2_Lyso_68 1 2.271784e-03 1.417546e-05 ; 0.429070 9.102003e-02 3.039175e-01 5.273560e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 521 535 CB_Lyso_67 C_Lyso_68 1 0.000000e+00 8.275698e-05 ; 0.456896 -8.275698e-05 4.066239e-02 5.533946e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 536 + CB_Lyso_67 O_Lyso_68 1 0.000000e+00 1.927464e-06 ; 0.334002 -1.927464e-06 0.000000e+00 2.245769e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 537 + CB_Lyso_67 N_Lyso_69 1 0.000000e+00 3.090140e-06 ; 0.347401 -3.090140e-06 0.000000e+00 8.052121e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 521 538 + CB_Lyso_67 CA_Lyso_69 1 0.000000e+00 2.576889e-05 ; 0.414564 -2.576889e-05 0.000000e+00 1.129899e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 539 + CB_Lyso_67 CB_Lyso_69 1 0.000000e+00 1.152217e-05 ; 0.387669 -1.152217e-05 0.000000e+00 5.607862e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 540 + CB_Lyso_67 CG_Lyso_69 1 0.000000e+00 1.624112e-05 ; 0.398919 -1.624112e-05 0.000000e+00 7.339435e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 541 + CB_Lyso_67 CD_Lyso_69 1 0.000000e+00 3.659748e-06 ; 0.352334 -3.659748e-06 0.000000e+00 1.886565e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 542 + CB_Lyso_67 OE1_Lyso_69 1 0.000000e+00 2.032611e-06 ; 0.335484 -2.032611e-06 0.000000e+00 9.309850e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 543 + CB_Lyso_67 NE2_Lyso_69 1 0.000000e+00 7.159687e-06 ; 0.372599 -7.159687e-06 0.000000e+00 2.479366e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 521 544 + CB_Lyso_67 C_Lyso_69 1 0.000000e+00 3.838009e-06 ; 0.353733 -3.838009e-06 0.000000e+00 2.474706e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 545 + CB_Lyso_67 O_Lyso_69 1 0.000000e+00 3.928673e-06 ; 0.354422 -3.928673e-06 0.000000e+00 3.186333e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 521 546 + CB_Lyso_67 N_Lyso_70 1 0.000000e+00 4.242785e-06 ; 0.356701 -4.242785e-06 0.000000e+00 3.950520e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 521 547 CB_Lyso_67 CA_Lyso_70 1 1.096549e-02 2.524878e-04 ; 0.533378 1.190571e-01 1.633147e-01 1.652221e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 548 CB_Lyso_67 CB_Lyso_70 1 1.142894e-02 1.481555e-04 ; 0.484677 2.204114e-01 6.124140e-01 8.811980e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 521 549 CB_Lyso_67 CG_Lyso_70 1 0.000000e+00 4.862055e-05 ; 0.437087 -4.862055e-05 2.948623e-02 8.844957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 521 550 CB_Lyso_67 OD1_Lyso_70 1 0.000000e+00 2.553285e-05 ; 0.414246 -2.553285e-05 1.052777e-02 6.195602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 521 551 CB_Lyso_67 OD2_Lyso_70 1 0.000000e+00 2.553285e-05 ; 0.414246 -2.553285e-05 1.052777e-02 6.195602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 521 552 - CB_Lyso_67 CA_Lyso_71 1 0.000000e+00 3.843782e-05 ; 0.428611 -3.843782e-05 3.689825e-04 7.307100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 556 CB_Lyso_67 CB_Lyso_71 1 1.805970e-02 3.890198e-04 ; 0.527485 2.095991e-01 1.330398e-01 2.357045e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 521 557 CB_Lyso_67 CG1_Lyso_71 1 1.218558e-02 1.501460e-04 ; 0.480594 2.472401e-01 4.153612e-01 3.566545e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 521 558 CB_Lyso_67 CG2_Lyso_71 1 1.218558e-02 1.501460e-04 ; 0.480594 2.472401e-01 4.153612e-01 3.566545e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 521 559 @@ -35352,12 +39523,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_67 CG_Lyso_68 1 0.000000e+00 6.598406e-06 ; 0.370072 -6.598406e-06 2.123252e-02 1.281841e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 533 CG_Lyso_67 OD1_Lyso_68 1 0.000000e+00 6.177312e-06 ; 0.368044 -6.177312e-06 2.361234e-02 1.234413e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 534 CG_Lyso_67 ND2_Lyso_68 1 2.193581e-03 1.175734e-05 ; 0.418337 1.023148e-01 8.580430e-02 1.198029e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 522 535 + CG_Lyso_67 C_Lyso_68 1 0.000000e+00 1.990062e-06 ; 0.334893 -1.990062e-06 0.000000e+00 1.187542e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 536 + CG_Lyso_67 O_Lyso_68 1 0.000000e+00 7.709860e-07 ; 0.309448 -7.709860e-07 0.000000e+00 1.020455e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 537 + CG_Lyso_67 N_Lyso_69 1 0.000000e+00 4.725187e-07 ; 0.297076 -4.725187e-07 0.000000e+00 5.692582e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 522 538 + CG_Lyso_67 CA_Lyso_69 1 0.000000e+00 5.851181e-06 ; 0.366384 -5.851181e-06 0.000000e+00 1.654298e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 539 + CG_Lyso_67 CB_Lyso_69 1 0.000000e+00 2.464996e-06 ; 0.340919 -2.464996e-06 0.000000e+00 1.015876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 540 + CG_Lyso_67 CG_Lyso_69 1 0.000000e+00 3.137662e-06 ; 0.347843 -3.137662e-06 0.000000e+00 1.703232e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 541 + CG_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.771365e-06 ; 0.344264 -2.771365e-06 0.000000e+00 2.226227e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 542 + CG_Lyso_67 OE1_Lyso_69 1 0.000000e+00 8.881588e-07 ; 0.313118 -8.881588e-07 0.000000e+00 2.338660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 543 + CG_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.194103e-06 ; 0.320937 -1.194103e-06 0.000000e+00 7.080172e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 522 544 + CG_Lyso_67 O_Lyso_69 1 0.000000e+00 3.743696e-07 ; 0.291368 -3.743696e-07 0.000000e+00 5.988927e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 522 546 CG_Lyso_67 CA_Lyso_70 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 1.012896e-02 2.694687e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 548 CG_Lyso_67 CB_Lyso_70 1 6.912378e-03 5.794850e-05 ; 0.450715 2.061355e-01 1.339055e-01 2.535887e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 522 549 - CG_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.968410e-06 ; 0.346240 -2.968410e-06 1.001722e-03 2.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 550 - CG_Lyso_67 OD1_Lyso_70 1 0.000000e+00 8.475825e-07 ; 0.311900 -8.475825e-07 4.586025e-04 2.616687e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 551 - CG_Lyso_67 OD2_Lyso_70 1 0.000000e+00 8.475825e-07 ; 0.311900 -8.475825e-07 4.586025e-04 2.616687e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 552 - CG_Lyso_67 N_Lyso_71 1 0.000000e+00 1.780892e-06 ; 0.331808 -1.780892e-06 4.413450e-04 1.676000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 522 555 + CG_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.824019e-06 ; 0.344804 -2.824019e-06 1.001722e-03 2.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 522 550 + CG_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.090146e-07 ; 0.307294 -7.090146e-07 6.199750e-05 2.122137e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 551 + CG_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.090146e-07 ; 0.307294 -7.090146e-07 6.199750e-05 2.122137e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 522 552 CG_Lyso_67 CA_Lyso_71 1 7.865775e-03 1.106031e-04 ; 0.491290 1.398478e-01 2.124878e-02 1.937300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 556 CG_Lyso_67 CB_Lyso_71 1 1.275523e-02 1.343610e-04 ; 0.468199 3.027217e-01 4.880520e-01 7.666950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 522 557 CG_Lyso_67 CG1_Lyso_71 1 5.287564e-03 2.185663e-05 ; 0.400610 3.197922e-01 8.311233e-01 1.766732e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 522 558 @@ -35373,19 +39553,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_67 CG_Lyso_68 1 2.142748e-03 6.916307e-06 ; 0.384430 1.659618e-01 4.376491e-01 1.795512e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 533 CD1_Lyso_67 OD1_Lyso_68 1 7.895305e-04 9.364262e-07 ; 0.325350 1.664195e-01 3.751333e-01 1.525536e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 534 CD1_Lyso_67 ND2_Lyso_68 1 1.227834e-03 2.409619e-06 ; 0.353836 1.564122e-01 3.195613e-01 1.575513e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 523 535 - CD1_Lyso_67 C_Lyso_68 1 0.000000e+00 4.229078e-06 ; 0.356605 -4.229078e-06 1.487250e-05 1.065167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 536 + CD1_Lyso_67 C_Lyso_68 1 0.000000e+00 2.352509e-06 ; 0.339595 -2.352509e-06 0.000000e+00 1.070051e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 536 + CD1_Lyso_67 O_Lyso_68 1 0.000000e+00 1.968529e-06 ; 0.334589 -1.968529e-06 0.000000e+00 1.040993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 537 + CD1_Lyso_67 N_Lyso_69 1 0.000000e+00 8.687790e-07 ; 0.312543 -8.687790e-07 0.000000e+00 1.622981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 523 538 + CD1_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.245544e-06 ; 0.380622 -9.245544e-06 0.000000e+00 4.717847e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 539 + CD1_Lyso_67 CB_Lyso_69 1 0.000000e+00 4.728597e-06 ; 0.359938 -4.728597e-06 0.000000e+00 2.796455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 540 + CD1_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.955523e-06 ; 0.366924 -5.955523e-06 0.000000e+00 3.074285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 541 + CD1_Lyso_67 CD_Lyso_69 1 0.000000e+00 1.330761e-06 ; 0.323848 -1.330761e-06 0.000000e+00 1.031460e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 542 + CD1_Lyso_67 OE1_Lyso_69 1 0.000000e+00 9.889826e-07 ; 0.315936 -9.889826e-07 0.000000e+00 7.167165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 543 + CD1_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.590458e-06 ; 0.351773 -3.590458e-06 0.000000e+00 1.446701e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 523 544 + CD1_Lyso_67 C_Lyso_69 1 0.000000e+00 2.944781e-06 ; 0.346009 -2.944781e-06 0.000000e+00 3.445000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 545 + CD1_Lyso_67 O_Lyso_69 1 0.000000e+00 1.051719e-06 ; 0.317559 -1.051719e-06 0.000000e+00 7.235187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 523 546 CD1_Lyso_67 CA_Lyso_70 1 6.919995e-03 8.003300e-05 ; 0.475547 1.495831e-01 7.498646e-02 4.216200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 548 CD1_Lyso_67 CB_Lyso_70 1 4.490469e-03 1.936984e-05 ; 0.403465 2.602540e-01 5.195161e-01 3.472672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 523 549 CD1_Lyso_67 CG_Lyso_70 1 1.685146e-03 6.702639e-06 ; 0.398047 1.059179e-01 2.574961e-02 3.354420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 550 CD1_Lyso_67 OD1_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 523 551 CD1_Lyso_67 OD2_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 523 552 - CD1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.674608e-06 ; 0.343246 -2.674608e-06 1.189835e-03 1.058200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 523 553 CD1_Lyso_67 N_Lyso_71 1 1.632621e-03 7.406498e-06 ; 0.406869 8.997002e-02 8.137790e-03 5.918250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 523 555 CD1_Lyso_67 CA_Lyso_71 1 1.097557e-02 1.434167e-04 ; 0.485321 2.099881e-01 8.193962e-02 6.103550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 556 CD1_Lyso_67 CB_Lyso_71 1 7.352081e-03 4.382027e-05 ; 0.425805 3.083795e-01 8.312920e-01 2.201075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 523 557 CD1_Lyso_67 CG1_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 523 558 CD1_Lyso_67 CG2_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 523 559 - CD1_Lyso_67 CG_Lyso_104 1 0.000000e+00 2.832667e-06 ; 0.344892 -2.832667e-06 6.222400e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 807 CD1_Lyso_67 CD1_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 808 CD1_Lyso_67 CD2_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 809 CD1_Lyso_67 CE1_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 523 810 @@ -35399,38 +39587,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_67 CG_Lyso_68 1 2.142748e-03 6.916307e-06 ; 0.384430 1.659618e-01 4.376491e-01 1.795512e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 533 CD2_Lyso_67 OD1_Lyso_68 1 7.895305e-04 9.364262e-07 ; 0.325350 1.664195e-01 3.751333e-01 1.525536e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 534 CD2_Lyso_67 ND2_Lyso_68 1 1.227834e-03 2.409619e-06 ; 0.353836 1.564122e-01 3.195613e-01 1.575513e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 524 535 - CD2_Lyso_67 C_Lyso_68 1 0.000000e+00 4.229078e-06 ; 0.356605 -4.229078e-06 1.487250e-05 1.065167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 536 + CD2_Lyso_67 C_Lyso_68 1 0.000000e+00 2.352509e-06 ; 0.339595 -2.352509e-06 0.000000e+00 1.070051e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 536 + CD2_Lyso_67 O_Lyso_68 1 0.000000e+00 1.968529e-06 ; 0.334589 -1.968529e-06 0.000000e+00 1.040993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 537 + CD2_Lyso_67 N_Lyso_69 1 0.000000e+00 8.687790e-07 ; 0.312543 -8.687790e-07 0.000000e+00 1.622981e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 524 538 + CD2_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.245544e-06 ; 0.380622 -9.245544e-06 0.000000e+00 4.717847e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 539 + CD2_Lyso_67 CB_Lyso_69 1 0.000000e+00 4.728597e-06 ; 0.359938 -4.728597e-06 0.000000e+00 2.796455e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 540 + CD2_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.955523e-06 ; 0.366924 -5.955523e-06 0.000000e+00 3.074285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 541 + CD2_Lyso_67 CD_Lyso_69 1 0.000000e+00 1.330761e-06 ; 0.323848 -1.330761e-06 0.000000e+00 1.031460e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 542 + CD2_Lyso_67 OE1_Lyso_69 1 0.000000e+00 9.889826e-07 ; 0.315936 -9.889826e-07 0.000000e+00 7.167165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 543 + CD2_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.590458e-06 ; 0.351773 -3.590458e-06 0.000000e+00 1.446701e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 524 544 + CD2_Lyso_67 C_Lyso_69 1 0.000000e+00 2.944781e-06 ; 0.346009 -2.944781e-06 0.000000e+00 3.445000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 545 + CD2_Lyso_67 O_Lyso_69 1 0.000000e+00 1.051719e-06 ; 0.317559 -1.051719e-06 0.000000e+00 7.235187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 524 546 CD2_Lyso_67 CA_Lyso_70 1 6.919995e-03 8.003300e-05 ; 0.475547 1.495831e-01 7.498646e-02 4.216200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 548 CD2_Lyso_67 CB_Lyso_70 1 4.490469e-03 1.936984e-05 ; 0.403465 2.602540e-01 5.195161e-01 3.472672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 524 549 CD2_Lyso_67 CG_Lyso_70 1 1.685146e-03 6.702639e-06 ; 0.398047 1.059179e-01 2.574961e-02 3.354420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 550 CD2_Lyso_67 OD1_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 524 551 CD2_Lyso_67 OD2_Lyso_70 1 4.883913e-04 7.597379e-07 ; 0.340395 7.848960e-02 1.310770e-02 2.894617e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 524 552 - CD2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.674608e-06 ; 0.343246 -2.674608e-06 1.189835e-03 1.058200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 524 553 CD2_Lyso_67 N_Lyso_71 1 1.632621e-03 7.406498e-06 ; 0.406869 8.997002e-02 8.137790e-03 5.918250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 524 555 CD2_Lyso_67 CA_Lyso_71 1 1.097557e-02 1.434167e-04 ; 0.485321 2.099881e-01 8.193962e-02 6.103550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 556 CD2_Lyso_67 CB_Lyso_71 1 7.352081e-03 4.382027e-05 ; 0.425805 3.083795e-01 8.312920e-01 2.201075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 524 557 CD2_Lyso_67 CG1_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 524 558 CD2_Lyso_67 CG2_Lyso_71 1 1.771024e-03 2.732141e-06 ; 0.339922 2.870024e-01 8.494756e-01 3.393747e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 524 559 - CD2_Lyso_67 CG_Lyso_104 1 0.000000e+00 2.832667e-06 ; 0.344892 -2.832667e-06 6.222400e-04 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 807 CD2_Lyso_67 CD1_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 808 - CD2_Lyso_67 CD2_Lyso_104 1 2.185119e-02 1.187939e-04 ; 0.419327 1.004838e+00 1.069359e-01 4.295000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 809 + CD2_Lyso_67 CD2_Lyso_104 1 2.123688e-02 1.136572e-04 ; 0.418232 9.920299e-01 1.009276e-01 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 809 CD2_Lyso_67 CE1_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 810 CD2_Lyso_67 CE2_Lyso_104 1 1.003427e-02 1.818278e-05 ; 0.349164 1.384367e+00 5.933010e-01 2.933550e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 811 CD2_Lyso_67 CZ_Lyso_104 1 8.145519e-03 1.277072e-05 ; 0.340839 1.298859e+00 8.706494e-01 2.472505e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 524 812 CE1_Lyso_67 C_Lyso_67 1 9.766986e-04 3.325826e-06 ; 0.387873 7.170701e-02 8.932287e-01 2.247549e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 528 CE1_Lyso_67 O_Lyso_67 1 1.180982e-03 3.033934e-06 ; 0.370078 1.149266e-01 6.394706e-01 7.004575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 529 - CE1_Lyso_67 N_Lyso_68 1 0.000000e+00 1.391453e-06 ; 0.325054 -1.391453e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 530 + CE1_Lyso_67 N_Lyso_68 1 0.000000e+00 1.178691e-06 ; 0.320590 -1.178691e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 530 CE1_Lyso_67 CA_Lyso_68 1 3.304718e-03 3.214062e-05 ; 0.462012 8.494827e-02 6.061919e-01 1.182224e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 531 - CE1_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.201327e-05 ; 0.431800 -4.201327e-05 1.613423e-02 2.028550e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 532 + CE1_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.596764e-06 ; 0.351824 -3.596764e-06 0.000000e+00 1.882985e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 532 CE1_Lyso_67 CG_Lyso_68 1 2.119671e-03 8.615461e-06 ; 0.399486 1.303762e-01 1.032551e-01 8.401587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 533 CE1_Lyso_67 OD1_Lyso_68 1 8.996374e-04 1.359108e-06 ; 0.338738 1.488747e-01 1.465662e-01 8.353955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 534 CE1_Lyso_67 ND2_Lyso_68 1 1.936314e-03 7.243869e-06 ; 0.394003 1.293961e-01 1.189317e-01 9.861390e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 525 535 - CE1_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.914945e-04 ; 0.489982 -1.914945e-04 1.603217e-02 4.890627e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 548 + CE1_Lyso_67 C_Lyso_68 1 0.000000e+00 1.824775e-06 ; 0.332481 -1.824775e-06 0.000000e+00 5.151518e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 536 + CE1_Lyso_67 O_Lyso_68 1 0.000000e+00 1.439005e-06 ; 0.325966 -1.439005e-06 0.000000e+00 7.832567e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 537 + CE1_Lyso_67 N_Lyso_69 1 0.000000e+00 6.076629e-07 ; 0.303369 -6.076629e-07 0.000000e+00 7.895947e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 538 + CE1_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.624642e-06 ; 0.381899 -9.624642e-06 0.000000e+00 4.200856e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 539 + CE1_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.470020e-06 ; 0.369467 -6.470020e-06 0.000000e+00 2.870193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 540 + CE1_Lyso_67 CG_Lyso_69 1 0.000000e+00 8.005281e-06 ; 0.376081 -8.005281e-06 0.000000e+00 3.339429e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 541 + CE1_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.268528e-06 ; 0.338568 -2.268528e-06 0.000000e+00 1.653691e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 542 + CE1_Lyso_67 OE1_Lyso_69 1 0.000000e+00 1.435742e-06 ; 0.325904 -1.435742e-06 0.000000e+00 1.072516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 543 + CE1_Lyso_67 NE2_Lyso_69 1 0.000000e+00 4.833366e-06 ; 0.360596 -4.833366e-06 0.000000e+00 1.886181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 525 544 + CE1_Lyso_67 C_Lyso_69 1 0.000000e+00 2.923460e-06 ; 0.345800 -2.923460e-06 0.000000e+00 3.264947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 545 + CE1_Lyso_67 O_Lyso_69 1 0.000000e+00 1.225488e-06 ; 0.321632 -1.225488e-06 0.000000e+00 6.043795e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 525 546 + CE1_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.561131e-05 ; 0.397606 -1.561131e-05 0.000000e+00 5.197757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 548 CE1_Lyso_67 CB_Lyso_70 1 3.205538e-03 1.418140e-05 ; 0.405169 1.811435e-01 1.171672e-01 3.589180e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 525 549 CE1_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.851015e-06 ; 0.345077 -2.851015e-06 2.709977e-03 5.116797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 550 - CE1_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 551 - CE1_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 552 - CE1_Lyso_67 C_Lyso_70 1 0.000000e+00 2.609726e-06 ; 0.342544 -2.609726e-06 1.400977e-03 2.249250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 525 553 + CE1_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 551 + CE1_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 525 552 CE1_Lyso_67 N_Lyso_71 1 1.471293e-03 6.148328e-06 ; 0.401337 8.802002e-02 7.838092e-03 2.202000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 525 555 CE1_Lyso_67 CA_Lyso_71 1 1.049450e-02 1.131918e-04 ; 0.470048 2.432477e-01 1.553975e-01 1.086735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 556 CE1_Lyso_67 CB_Lyso_71 1 3.323499e-03 9.613047e-06 ; 0.377466 2.872567e-01 8.502651e-01 3.380322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 525 557 @@ -35446,18 +39652,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_67 CZ_Lyso_104 1 3.226823e-03 2.782274e-06 ; 0.308511 9.356005e-01 9.712999e-01 1.421993e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 525 812 CE2_Lyso_67 C_Lyso_67 1 9.766986e-04 3.325826e-06 ; 0.387873 7.170701e-02 8.932287e-01 2.247549e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 528 CE2_Lyso_67 O_Lyso_67 1 1.180982e-03 3.033934e-06 ; 0.370078 1.149266e-01 6.394706e-01 7.004575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 529 - CE2_Lyso_67 N_Lyso_68 1 0.000000e+00 1.391453e-06 ; 0.325054 -1.391453e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 530 + CE2_Lyso_67 N_Lyso_68 1 0.000000e+00 1.178691e-06 ; 0.320590 -1.178691e-06 5.725100e-04 9.528570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 530 CE2_Lyso_67 CA_Lyso_68 1 3.304718e-03 3.214062e-05 ; 0.462012 8.494827e-02 6.061919e-01 1.182224e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 531 - CE2_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.201327e-05 ; 0.431800 -4.201327e-05 1.613423e-02 2.028550e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 532 + CE2_Lyso_67 CB_Lyso_68 1 0.000000e+00 3.596764e-06 ; 0.351824 -3.596764e-06 0.000000e+00 1.882985e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 532 CE2_Lyso_67 CG_Lyso_68 1 2.119671e-03 8.615461e-06 ; 0.399486 1.303762e-01 1.032551e-01 8.401587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 533 CE2_Lyso_67 OD1_Lyso_68 1 8.996374e-04 1.359108e-06 ; 0.338738 1.488747e-01 1.465662e-01 8.353955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 534 CE2_Lyso_67 ND2_Lyso_68 1 1.936314e-03 7.243869e-06 ; 0.394003 1.293961e-01 1.189317e-01 9.861390e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 526 535 - CE2_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.914945e-04 ; 0.489982 -1.914945e-04 1.603217e-02 4.890627e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 548 + CE2_Lyso_67 C_Lyso_68 1 0.000000e+00 1.824775e-06 ; 0.332481 -1.824775e-06 0.000000e+00 5.151518e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 536 + CE2_Lyso_67 O_Lyso_68 1 0.000000e+00 1.439005e-06 ; 0.325966 -1.439005e-06 0.000000e+00 7.832567e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 537 + CE2_Lyso_67 N_Lyso_69 1 0.000000e+00 6.076629e-07 ; 0.303369 -6.076629e-07 0.000000e+00 7.895947e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 538 + CE2_Lyso_67 CA_Lyso_69 1 0.000000e+00 9.624642e-06 ; 0.381899 -9.624642e-06 0.000000e+00 4.200856e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 539 + CE2_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.470020e-06 ; 0.369467 -6.470020e-06 0.000000e+00 2.870193e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 540 + CE2_Lyso_67 CG_Lyso_69 1 0.000000e+00 8.005281e-06 ; 0.376081 -8.005281e-06 0.000000e+00 3.339429e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 541 + CE2_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.268528e-06 ; 0.338568 -2.268528e-06 0.000000e+00 1.653691e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 542 + CE2_Lyso_67 OE1_Lyso_69 1 0.000000e+00 1.435742e-06 ; 0.325904 -1.435742e-06 0.000000e+00 1.072516e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 543 + CE2_Lyso_67 NE2_Lyso_69 1 0.000000e+00 4.833366e-06 ; 0.360596 -4.833366e-06 0.000000e+00 1.886181e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 526 544 + CE2_Lyso_67 C_Lyso_69 1 0.000000e+00 2.923460e-06 ; 0.345800 -2.923460e-06 0.000000e+00 3.264947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 545 + CE2_Lyso_67 O_Lyso_69 1 0.000000e+00 1.225488e-06 ; 0.321632 -1.225488e-06 0.000000e+00 6.043795e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 526 546 + CE2_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.561131e-05 ; 0.397606 -1.561131e-05 0.000000e+00 5.197757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 548 CE2_Lyso_67 CB_Lyso_70 1 3.205538e-03 1.418140e-05 ; 0.405169 1.811435e-01 1.171672e-01 3.589180e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 526 549 CE2_Lyso_67 CG_Lyso_70 1 0.000000e+00 2.851015e-06 ; 0.345077 -2.851015e-06 2.709977e-03 5.116797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 550 - CE2_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 551 - CE2_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.852996e-07 ; 0.309922 -7.852996e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 552 - CE2_Lyso_67 C_Lyso_70 1 0.000000e+00 2.609726e-06 ; 0.342544 -2.609726e-06 1.400977e-03 2.249250e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 526 553 + CE2_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 551 + CE2_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.782022e-07 ; 0.309688 -7.782022e-07 1.344322e-03 4.173017e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 526 552 CE2_Lyso_67 N_Lyso_71 1 1.471293e-03 6.148328e-06 ; 0.401337 8.802002e-02 7.838092e-03 2.202000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 526 555 CE2_Lyso_67 CA_Lyso_71 1 1.049450e-02 1.131918e-04 ; 0.470048 2.432477e-01 1.553975e-01 1.086735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 556 CE2_Lyso_67 CB_Lyso_71 1 3.323499e-03 9.613047e-06 ; 0.377466 2.872567e-01 8.502651e-01 3.380322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 526 557 @@ -35469,21 +39685,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_67 CD1_Lyso_104 1 1.476104e-02 4.076722e-05 ; 0.374569 1.336173e+00 4.772882e-01 4.213225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 808 CE2_Lyso_67 CD2_Lyso_104 1 1.476104e-02 4.076722e-05 ; 0.374569 1.336173e+00 4.772882e-01 4.213225e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 809 CE2_Lyso_67 CE1_Lyso_104 1 4.065085e-03 3.841653e-06 ; 0.313262 1.075378e+00 7.910135e-01 6.161162e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 810 - CE2_Lyso_67 CE2_Lyso_104 1 4.250182e-03 4.229843e-06 ; 0.315975 1.067655e+00 8.307436e-01 6.700222e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 811 + CE2_Lyso_67 CE2_Lyso_104 1 4.065085e-03 3.841653e-06 ; 0.313262 1.075378e+00 7.910135e-01 6.161162e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 811 CE2_Lyso_67 CZ_Lyso_104 1 3.226823e-03 2.782274e-06 ; 0.308511 9.356005e-01 9.712999e-01 1.421993e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 526 812 CZ_Lyso_67 C_Lyso_67 1 3.092660e-03 1.916762e-05 ; 0.428587 1.247488e-01 2.800423e-01 2.539227e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 528 CZ_Lyso_67 O_Lyso_67 1 1.426835e-03 4.945363e-06 ; 0.389019 1.029175e-01 1.100781e-01 1.519226e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 529 - CZ_Lyso_67 N_Lyso_68 1 0.000000e+00 1.081025e-06 ; 0.318288 -1.081025e-06 2.460900e-04 1.698050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 530 + CZ_Lyso_67 N_Lyso_68 1 0.000000e+00 6.736309e-07 ; 0.305986 -6.736309e-07 2.460900e-04 1.698050e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 530 CZ_Lyso_67 CA_Lyso_68 1 0.000000e+00 5.131558e-05 ; 0.439057 -5.131558e-05 1.610310e-02 4.262608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 531 - CZ_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.381221e-06 ; 0.350017 -3.381221e-06 5.560125e-04 3.988997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 533 + CZ_Lyso_67 CB_Lyso_68 1 0.000000e+00 2.387629e-06 ; 0.340014 -2.387629e-06 0.000000e+00 8.161295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 532 + CZ_Lyso_67 CG_Lyso_68 1 0.000000e+00 3.003014e-06 ; 0.346574 -3.003014e-06 5.560125e-04 3.988997e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 533 CZ_Lyso_67 OD1_Lyso_68 1 0.000000e+00 9.526642e-07 ; 0.314952 -9.526642e-07 1.833740e-03 4.958102e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 534 - CZ_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.741392e-06 ; 0.352982 -3.741392e-06 3.051825e-04 5.445850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 535 - CZ_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.641885e-05 ; 0.399281 -1.641885e-05 8.003725e-04 4.327920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 548 + CZ_Lyso_67 ND2_Lyso_68 1 0.000000e+00 3.125209e-06 ; 0.347728 -3.125209e-06 3.051825e-04 5.445850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 535 + CZ_Lyso_67 C_Lyso_68 1 0.000000e+00 1.318666e-06 ; 0.323602 -1.318666e-06 0.000000e+00 1.994049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 536 + CZ_Lyso_67 O_Lyso_68 1 0.000000e+00 1.145933e-06 ; 0.319838 -1.145933e-06 0.000000e+00 5.228128e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 537 + CZ_Lyso_67 N_Lyso_69 1 0.000000e+00 1.646904e-06 ; 0.329652 -1.646904e-06 0.000000e+00 2.630550e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 527 538 + CZ_Lyso_67 CA_Lyso_69 1 0.000000e+00 8.177933e-06 ; 0.376750 -8.177933e-06 0.000000e+00 2.725490e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 539 + CZ_Lyso_67 CB_Lyso_69 1 0.000000e+00 6.378095e-06 ; 0.369027 -6.378095e-06 0.000000e+00 2.113184e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 540 + CZ_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.786700e-06 ; 0.366046 -5.786700e-06 0.000000e+00 2.619744e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 527 541 + CZ_Lyso_67 CD_Lyso_69 1 0.000000e+00 2.852204e-06 ; 0.345089 -2.852204e-06 0.000000e+00 1.422289e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 542 + CZ_Lyso_67 OE1_Lyso_69 1 0.000000e+00 3.609337e-06 ; 0.351927 -3.609337e-06 0.000000e+00 1.064031e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 543 + CZ_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.867292e-06 ; 0.353957 -3.867292e-06 0.000000e+00 1.782451e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 527 544 + CZ_Lyso_67 C_Lyso_69 1 0.000000e+00 2.779823e-06 ; 0.344351 -2.779823e-06 0.000000e+00 2.274147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 545 + CZ_Lyso_67 O_Lyso_69 1 0.000000e+00 9.724556e-07 ; 0.315493 -9.724556e-07 0.000000e+00 4.556280e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 527 546 + CZ_Lyso_67 CA_Lyso_70 1 0.000000e+00 1.524595e-05 ; 0.396822 -1.524595e-05 8.003725e-04 4.327920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 548 + CZ_Lyso_67 CG_Lyso_70 1 0.000000e+00 3.112927e-06 ; 0.347614 -3.112927e-06 0.000000e+00 5.260725e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 527 550 + CZ_Lyso_67 OD1_Lyso_70 1 0.000000e+00 7.844771e-07 ; 0.309895 -7.844771e-07 0.000000e+00 4.436957e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 527 551 + CZ_Lyso_67 OD2_Lyso_70 1 0.000000e+00 7.844771e-07 ; 0.309895 -7.844771e-07 0.000000e+00 4.436957e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 527 552 CZ_Lyso_67 CA_Lyso_71 1 1.047165e-02 1.068867e-04 ; 0.465748 2.564757e-01 2.004426e-01 1.083873e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 556 CZ_Lyso_67 CB_Lyso_71 1 3.704054e-03 1.177644e-05 ; 0.383462 2.912598e-01 8.226765e-01 3.028162e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 527 557 CZ_Lyso_67 CG1_Lyso_71 1 1.056328e-03 9.685608e-07 ; 0.311689 2.880118e-01 9.541938e-01 3.738780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 527 558 CZ_Lyso_67 CG2_Lyso_71 1 1.056328e-03 9.685608e-07 ; 0.311689 2.880118e-01 9.541938e-01 3.738780e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 527 559 - CZ_Lyso_67 CB_Lyso_100 1 0.000000e+00 1.617417e-05 ; 0.398782 -1.617417e-05 2.266400e-04 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 527 775 CZ_Lyso_67 CG2_Lyso_100 1 2.243995e-02 1.571277e-04 ; 0.437393 8.011820e-01 4.263926e-02 0.000000e+00 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 527 777 CZ_Lyso_67 CB_Lyso_104 1 1.344787e-02 1.284542e-04 ; 0.460627 3.519644e-01 5.610702e-03 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 527 806 CZ_Lyso_67 CG_Lyso_104 1 1.687959e-02 8.030906e-05 ; 0.410110 8.869502e-01 6.280260e-02 0.000000e+00 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 527 807 @@ -35500,8 +39730,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_67 CA_Lyso_69 1 0.000000e+00 3.066206e-06 ; 0.347176 -3.066206e-06 1.000000e+00 7.370585e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 528 539 C_Lyso_67 CB_Lyso_69 1 0.000000e+00 1.181651e-05 ; 0.388485 -1.181651e-05 6.892931e-01 1.838453e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 540 C_Lyso_67 CG_Lyso_69 1 0.000000e+00 5.499479e-05 ; 0.441598 -5.499479e-05 2.183505e-02 1.718098e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 541 - C_Lyso_67 NE2_Lyso_69 1 0.000000e+00 3.360025e-06 ; 0.349834 -3.360025e-06 7.212500e-06 9.743495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 528 544 + C_Lyso_67 CD_Lyso_69 1 0.000000e+00 7.009216e-07 ; 0.307001 -7.009216e-07 0.000000e+00 5.556207e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 528 542 + C_Lyso_67 OE1_Lyso_69 1 0.000000e+00 8.769986e-07 ; 0.312788 -8.769986e-07 0.000000e+00 2.141020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 528 543 + C_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.257045e-06 ; 0.322314 -1.257045e-06 7.212500e-06 9.743495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 528 544 C_Lyso_67 C_Lyso_69 1 3.167160e-03 1.312130e-05 ; 0.400760 1.911187e-01 9.991086e-01 2.526033e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 528 545 + C_Lyso_67 O_Lyso_69 1 0.000000e+00 4.687506e-07 ; 0.296878 -4.687506e-07 0.000000e+00 2.121295e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 528 546 C_Lyso_67 N_Lyso_70 1 1.631755e-03 2.158580e-06 ; 0.331323 3.083770e-01 9.999995e-01 2.647902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 528 547 C_Lyso_67 CA_Lyso_70 1 4.207448e-03 1.572602e-05 ; 0.393943 2.814225e-01 9.999937e-01 4.447922e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 528 548 C_Lyso_67 CB_Lyso_70 1 3.777648e-03 1.194711e-05 ; 0.383125 2.986209e-01 9.996440e-01 3.193587e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 528 549 @@ -35521,14 +39754,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_67 CB_Lyso_68 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999624e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 532 O_Lyso_67 CG_Lyso_68 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.561393e-02 3.840785e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 533 O_Lyso_67 OD1_Lyso_68 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.170040e-01 5.016674e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 534 - O_Lyso_67 ND2_Lyso_68 1 0.000000e+00 2.426739e-06 ; 0.340475 -2.426739e-06 1.035430e-03 2.013869e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 535 + O_Lyso_67 ND2_Lyso_68 1 0.000000e+00 2.384992e-06 ; 0.339983 -2.384992e-06 1.035430e-03 2.013869e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 535 O_Lyso_67 C_Lyso_68 1 0.000000e+00 4.130817e-07 ; 0.293767 -4.130817e-07 1.000000e+00 9.816904e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 536 O_Lyso_67 O_Lyso_68 1 0.000000e+00 3.407242e-06 ; 0.350241 -3.407242e-06 1.000000e+00 8.860418e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 537 O_Lyso_67 N_Lyso_69 1 0.000000e+00 1.150285e-06 ; 0.319939 -1.150285e-06 9.999734e-01 6.091486e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 529 538 O_Lyso_67 CA_Lyso_69 1 0.000000e+00 2.485971e-06 ; 0.341160 -2.485971e-06 9.998865e-01 4.642561e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 529 539 O_Lyso_67 CB_Lyso_69 1 0.000000e+00 3.432277e-05 ; 0.424586 -3.432277e-05 2.034484e-02 1.962353e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 540 - O_Lyso_67 CG_Lyso_69 1 0.000000e+00 4.136029e-06 ; 0.355944 -4.136029e-06 7.250350e-04 1.942118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 541 - O_Lyso_67 OE1_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 543 + O_Lyso_67 CG_Lyso_69 1 0.000000e+00 3.924437e-06 ; 0.354390 -3.924437e-06 7.250350e-04 1.942118e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 529 541 + O_Lyso_67 CD_Lyso_69 1 0.000000e+00 4.801667e-07 ; 0.297474 -4.801667e-07 0.000000e+00 2.556441e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 542 + O_Lyso_67 OE1_Lyso_69 1 0.000000e+00 5.285670e-06 ; 0.363294 -5.285670e-06 0.000000e+00 5.133613e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 543 + O_Lyso_67 NE2_Lyso_69 1 0.000000e+00 1.569397e-06 ; 0.328330 -1.569397e-06 0.000000e+00 2.413356e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 529 544 O_Lyso_67 C_Lyso_69 1 1.471459e-03 2.525183e-06 ; 0.346012 2.143599e-01 9.958087e-01 1.609817e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 545 O_Lyso_67 O_Lyso_69 1 2.967411e-03 1.826441e-05 ; 0.428093 1.205285e-01 6.523443e-01 6.415397e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 529 546 O_Lyso_67 N_Lyso_70 1 3.856305e-04 1.322484e-07 ; 0.264568 2.811203e-01 1.000000e+00 4.473892e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 529 547 @@ -35544,9 +39779,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_67 CB_Lyso_71 1 1.461340e-03 1.570233e-06 ; 0.320038 3.399995e-01 9.999906e-01 5.133550e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 529 557 O_Lyso_67 CG1_Lyso_71 1 1.087519e-03 8.805200e-07 ; 0.305293 3.357949e-01 9.222707e-01 6.754025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 529 558 O_Lyso_67 CG2_Lyso_71 1 1.087519e-03 8.805200e-07 ; 0.305293 3.357949e-01 9.222707e-01 6.754025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 529 559 - O_Lyso_67 C_Lyso_71 1 0.000000e+00 8.444591e-07 ; 0.311804 -8.444591e-07 1.254422e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 529 560 O_Lyso_67 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 561 - O_Lyso_67 N_Lyso_72 1 0.000000e+00 7.350771e-07 ; 0.308220 -7.350771e-07 3.129000e-05 1.206000e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 529 562 O_Lyso_67 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 529 566 O_Lyso_67 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 529 567 O_Lyso_67 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 529 569 @@ -35672,6 +39905,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_68 CB_Lyso_69 1 0.000000e+00 5.326063e-06 ; 0.363525 -5.326063e-06 4.849793e-01 1.950276e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 540 N_Lyso_68 CG_Lyso_69 1 0.000000e+00 3.604138e-05 ; 0.426318 -3.604138e-05 1.170313e-02 1.164470e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 541 N_Lyso_68 C_Lyso_69 1 2.360362e-03 1.191809e-05 ; 0.414195 1.168666e-01 3.503254e-01 3.696756e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 530 545 + N_Lyso_68 O_Lyso_69 1 0.000000e+00 2.267395e-07 ; 0.279443 -2.267395e-07 0.000000e+00 1.733998e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 530 546 N_Lyso_68 N_Lyso_70 1 3.789869e-03 1.192268e-05 ; 0.382788 3.011718e-01 8.001015e-01 2.433665e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 530 547 N_Lyso_68 CA_Lyso_70 1 1.328595e-02 1.370653e-04 ; 0.466576 3.219567e-01 7.307729e-01 1.490045e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 530 548 N_Lyso_68 CB_Lyso_70 1 3.608892e-03 2.916630e-05 ; 0.447972 1.116366e-01 1.234733e-02 9.971225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 530 549 @@ -35690,7 +39924,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_68 N_Lyso_70 1 0.000000e+00 3.381048e-06 ; 0.350016 -3.381048e-06 1.000000e+00 4.268363e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 531 547 CA_Lyso_68 CA_Lyso_70 1 0.000000e+00 2.056003e-05 ; 0.406835 -2.056003e-05 9.999656e-01 3.946904e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 548 CA_Lyso_68 CB_Lyso_70 1 9.449589e-03 2.000454e-04 ; 0.525960 1.115931e-01 7.437151e-01 8.686132e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 531 549 + CA_Lyso_68 CG_Lyso_70 1 0.000000e+00 7.731228e-06 ; 0.374991 -7.731228e-06 0.000000e+00 3.755123e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 531 550 + CA_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.170178e-06 ; 0.337319 -2.170178e-06 0.000000e+00 2.424985e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 531 551 + CA_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.170178e-06 ; 0.337319 -2.170178e-06 0.000000e+00 2.424985e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 531 552 CA_Lyso_68 C_Lyso_70 1 9.782633e-03 1.185024e-04 ; 0.479231 2.018945e-01 8.507187e-01 1.748072e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 531 553 + CA_Lyso_68 O_Lyso_70 1 0.000000e+00 2.453098e-06 ; 0.340782 -2.453098e-06 0.000000e+00 2.870772e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 531 554 CA_Lyso_68 N_Lyso_71 1 5.114457e-03 1.923391e-05 ; 0.394347 3.399942e-01 9.998878e-01 1.333637e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 531 555 CA_Lyso_68 CA_Lyso_71 1 7.751974e-03 5.657593e-05 ; 0.440423 2.655418e-01 9.999846e-01 6.037647e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 556 CA_Lyso_68 CB_Lyso_71 1 2.874568e-03 8.409415e-06 ; 0.378180 2.456515e-01 1.000000e+00 8.853142e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 531 557 @@ -35710,12 +39948,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_68 OE1_Lyso_69 1 9.691127e-04 1.460974e-06 ; 0.338619 1.607112e-01 3.369284e-02 1.529250e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 543 CB_Lyso_68 NE2_Lyso_69 1 8.368898e-04 1.888779e-06 ; 0.362175 9.270337e-02 3.318066e-02 5.573982e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 532 544 CB_Lyso_68 C_Lyso_69 1 0.000000e+00 1.244537e-04 ; 0.472698 -1.244537e-04 8.958385e-03 5.682081e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 545 - CB_Lyso_68 N_Lyso_71 1 0.000000e+00 4.418541e-06 ; 0.357910 -4.418541e-06 4.748550e-04 1.780055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 555 + CB_Lyso_68 O_Lyso_69 1 0.000000e+00 1.936409e-06 ; 0.334131 -1.936409e-06 0.000000e+00 2.259561e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 546 + CB_Lyso_68 N_Lyso_70 1 0.000000e+00 3.166589e-06 ; 0.348110 -3.166589e-06 0.000000e+00 1.009908e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 547 + CB_Lyso_68 CA_Lyso_70 1 0.000000e+00 2.631904e-05 ; 0.415294 -2.631904e-05 0.000000e+00 1.301400e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 548 + CB_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.218486e-05 ; 0.389480 -1.218486e-05 0.000000e+00 5.702833e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 532 549 + CB_Lyso_68 CG_Lyso_70 1 0.000000e+00 4.987816e-06 ; 0.361542 -4.987816e-06 0.000000e+00 3.564034e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 550 + CB_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.803141e-06 ; 0.344591 -2.803141e-06 0.000000e+00 2.487257e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 551 + CB_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.803141e-06 ; 0.344591 -2.803141e-06 0.000000e+00 2.487257e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 552 + CB_Lyso_68 C_Lyso_70 1 0.000000e+00 3.389593e-06 ; 0.350089 -3.389593e-06 0.000000e+00 2.094111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 553 + CB_Lyso_68 O_Lyso_70 1 0.000000e+00 2.937290e-06 ; 0.345936 -2.937290e-06 0.000000e+00 3.281701e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 532 554 + CB_Lyso_68 N_Lyso_71 1 0.000000e+00 3.794855e-06 ; 0.353400 -3.794855e-06 4.748550e-04 1.780055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 532 555 CB_Lyso_68 CA_Lyso_71 1 1.409709e-02 2.920475e-04 ; 0.524068 1.701162e-01 2.486100e-01 9.415907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 556 CB_Lyso_68 CB_Lyso_71 1 9.687050e-03 1.030145e-04 ; 0.468941 2.277323e-01 8.429768e-01 1.053569e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 557 CB_Lyso_68 CG1_Lyso_71 1 4.378420e-03 2.919843e-05 ; 0.433851 1.641403e-01 1.661887e-01 7.061312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 532 558 CB_Lyso_68 CG2_Lyso_71 1 4.378420e-03 2.919843e-05 ; 0.433851 1.641403e-01 1.661887e-01 7.061312e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 532 559 - CB_Lyso_68 CA_Lyso_72 1 0.000000e+00 4.563286e-05 ; 0.434784 -4.563286e-05 8.402250e-05 7.391850e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 532 563 CB_Lyso_68 CG_Lyso_72 1 6.415612e-03 5.731227e-05 ; 0.455514 1.795431e-01 6.132889e-02 1.937442e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 532 565 CB_Lyso_68 OD1_Lyso_72 1 2.006871e-03 9.338346e-06 ; 0.408594 1.078224e-01 1.187212e-02 1.490937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 566 CB_Lyso_68 OD2_Lyso_72 1 2.006871e-03 9.338346e-06 ; 0.408594 1.078224e-01 1.187212e-02 1.490937e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 532 567 @@ -35727,10 +39973,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_68 CD_Lyso_69 1 1.365051e-03 6.371141e-06 ; 0.408800 7.311740e-02 8.301532e-03 2.032910e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 542 CG_Lyso_68 OE1_Lyso_69 1 4.147829e-04 5.676625e-07 ; 0.333205 7.576901e-02 6.191972e-03 7.737875e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 543 CG_Lyso_68 NE2_Lyso_69 1 0.000000e+00 7.216944e-06 ; 0.372846 -7.216944e-06 9.197192e-03 2.524072e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 533 544 + CG_Lyso_68 C_Lyso_69 1 0.000000e+00 2.090829e-06 ; 0.336274 -2.090829e-06 0.000000e+00 1.429660e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 545 + CG_Lyso_68 O_Lyso_69 1 0.000000e+00 8.030604e-07 ; 0.310501 -8.030604e-07 0.000000e+00 1.055040e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 546 + CG_Lyso_68 N_Lyso_70 1 0.000000e+00 8.597117e-07 ; 0.312269 -8.597117e-07 0.000000e+00 2.085292e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 533 547 + CG_Lyso_68 CA_Lyso_70 1 0.000000e+00 8.021415e-06 ; 0.376144 -8.021415e-06 0.000000e+00 3.777386e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 533 548 + CG_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.802705e-06 ; 0.353461 -3.802705e-06 0.000000e+00 2.045355e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 533 549 + CG_Lyso_68 CG_Lyso_70 1 0.000000e+00 1.104854e-06 ; 0.318866 -1.104854e-06 0.000000e+00 1.160745e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 550 + CG_Lyso_68 OD1_Lyso_70 1 0.000000e+00 3.875182e-07 ; 0.292207 -3.875182e-07 0.000000e+00 1.064670e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 551 + CG_Lyso_68 OD2_Lyso_70 1 0.000000e+00 3.875182e-07 ; 0.292207 -3.875182e-07 0.000000e+00 1.064670e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 552 + CG_Lyso_68 C_Lyso_70 1 0.000000e+00 2.985332e-06 ; 0.346404 -2.985332e-06 0.000000e+00 3.815305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 553 + CG_Lyso_68 O_Lyso_70 1 0.000000e+00 4.496600e-07 ; 0.295851 -4.496600e-07 0.000000e+00 1.070095e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 533 554 CG_Lyso_68 CB_Lyso_71 1 7.288633e-03 5.628894e-05 ; 0.444593 2.359441e-01 3.798477e-01 4.053507e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 533 557 CG_Lyso_68 CG1_Lyso_71 1 3.249634e-03 1.443500e-05 ; 0.405444 1.828909e-01 1.812000e-01 5.367157e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 533 558 CG_Lyso_68 CG2_Lyso_71 1 3.249634e-03 1.443500e-05 ; 0.405444 1.828909e-01 1.812000e-01 5.367157e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 533 559 - CG_Lyso_68 CB_Lyso_72 1 0.000000e+00 6.343299e-06 ; 0.368858 -6.343299e-06 1.427055e-03 5.068075e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 533 564 CG_Lyso_68 CG_Lyso_72 1 2.761031e-03 1.327822e-05 ; 0.410845 1.435300e-01 2.280898e-02 8.814075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 533 565 CG_Lyso_68 OD1_Lyso_72 1 6.473083e-04 1.100526e-06 ; 0.345474 9.518358e-02 8.996550e-03 9.381500e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 566 CG_Lyso_68 OD2_Lyso_72 1 6.473083e-04 1.100526e-06 ; 0.345474 9.518358e-02 8.996550e-03 9.381500e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 533 567 @@ -35744,16 +39999,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.281188e-06 ; 0.338725 -2.281188e-06 6.782920e-03 3.867145e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 542 OD1_Lyso_68 OE1_Lyso_69 1 0.000000e+00 1.551624e-06 ; 0.328019 -1.551624e-06 1.408986e-02 6.434392e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 543 OD1_Lyso_68 NE2_Lyso_69 1 0.000000e+00 8.265583e-08 ; 0.256905 -8.265583e-08 6.447822e-03 3.492642e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 534 544 - OD1_Lyso_68 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 546 - OD1_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 534 551 - OD1_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 534 552 - OD1_Lyso_68 O_Lyso_70 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 554 + OD1_Lyso_68 C_Lyso_69 1 0.000000e+00 6.736185e-07 ; 0.305986 -6.736185e-07 0.000000e+00 8.468731e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 545 + OD1_Lyso_68 O_Lyso_69 1 0.000000e+00 1.190046e-05 ; 0.388714 -1.190046e-05 0.000000e+00 1.931248e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 546 + OD1_Lyso_68 N_Lyso_70 1 0.000000e+00 5.488102e-07 ; 0.300805 -5.488102e-07 0.000000e+00 2.069779e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 534 547 + OD1_Lyso_68 CA_Lyso_70 1 0.000000e+00 3.492506e-06 ; 0.350963 -3.492506e-06 0.000000e+00 3.462498e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 548 + OD1_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.540951e-06 ; 0.351366 -3.540951e-06 0.000000e+00 1.791869e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 534 549 + OD1_Lyso_68 CG_Lyso_70 1 0.000000e+00 5.056465e-07 ; 0.298759 -5.056465e-07 0.000000e+00 1.338814e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 550 + OD1_Lyso_68 OD1_Lyso_70 1 0.000000e+00 7.219163e-06 ; 0.372856 -7.219163e-06 0.000000e+00 3.944216e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 551 + OD1_Lyso_68 OD2_Lyso_70 1 0.000000e+00 7.219163e-06 ; 0.372856 -7.219163e-06 0.000000e+00 3.944216e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 552 + OD1_Lyso_68 C_Lyso_70 1 0.000000e+00 9.730552e-07 ; 0.315509 -9.730552e-07 0.000000e+00 4.577947e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 553 + OD1_Lyso_68 O_Lyso_70 1 0.000000e+00 7.262358e-06 ; 0.373041 -7.262358e-06 0.000000e+00 2.605246e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 534 554 OD1_Lyso_68 CA_Lyso_71 1 2.269286e-03 1.786925e-05 ; 0.446036 7.204641e-02 7.811797e-03 1.952815e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 556 OD1_Lyso_68 CB_Lyso_71 1 2.783882e-03 7.693169e-06 ; 0.374607 2.518468e-01 3.883133e-01 3.051447e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 534 557 OD1_Lyso_68 CG1_Lyso_71 1 9.689079e-04 1.130444e-06 ; 0.324460 2.076136e-01 2.235209e-01 4.114312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 534 558 OD1_Lyso_68 CG2_Lyso_71 1 9.689079e-04 1.130444e-06 ; 0.324460 2.076136e-01 2.235209e-01 4.114312e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 534 559 OD1_Lyso_68 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 534 561 - OD1_Lyso_68 CB_Lyso_72 1 0.000000e+00 2.057642e-06 ; 0.335826 -2.057642e-06 1.257317e-03 3.698925e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 534 564 OD1_Lyso_68 CG_Lyso_72 1 1.064471e-03 3.268574e-06 ; 0.381245 8.666604e-02 7.636515e-03 7.788800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 534 565 OD1_Lyso_68 OD1_Lyso_72 1 9.230496e-04 1.725866e-06 ; 0.350992 1.234193e-01 4.233399e-02 3.938017e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 566 OD1_Lyso_68 OD2_Lyso_72 1 9.230496e-04 1.725866e-06 ; 0.350992 1.234193e-01 4.233399e-02 3.938017e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 534 567 @@ -35880,12 +40140,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_68 CD_Lyso_69 1 0.000000e+00 2.434015e-06 ; 0.340560 -2.434015e-06 7.843442e-03 5.071318e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 542 ND2_Lyso_68 OE1_Lyso_69 1 9.495938e-05 3.109190e-08 ; 0.262534 7.250510e-02 8.333325e-03 2.064882e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 543 ND2_Lyso_68 NE2_Lyso_69 1 0.000000e+00 1.980144e-06 ; 0.334753 -1.980144e-06 1.048525e-02 4.165195e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 535 544 + ND2_Lyso_68 C_Lyso_69 1 0.000000e+00 2.452056e-06 ; 0.340770 -2.452056e-06 0.000000e+00 1.067845e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 545 + ND2_Lyso_68 O_Lyso_69 1 0.000000e+00 2.537462e-06 ; 0.341743 -2.537462e-06 0.000000e+00 9.309887e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 546 + ND2_Lyso_68 N_Lyso_70 1 0.000000e+00 1.251085e-06 ; 0.322186 -1.251085e-06 0.000000e+00 2.880492e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 535 547 + ND2_Lyso_68 CA_Lyso_70 1 0.000000e+00 1.128376e-05 ; 0.386994 -1.128376e-05 0.000000e+00 6.061518e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 548 + ND2_Lyso_68 CB_Lyso_70 1 0.000000e+00 8.643872e-06 ; 0.378494 -8.643872e-06 0.000000e+00 3.149593e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 535 549 + ND2_Lyso_68 CG_Lyso_70 1 0.000000e+00 2.629704e-06 ; 0.342762 -2.629704e-06 0.000000e+00 2.710339e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 550 + ND2_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.112339e-06 ; 0.336561 -2.112339e-06 0.000000e+00 1.938887e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 551 + ND2_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.112339e-06 ; 0.336561 -2.112339e-06 0.000000e+00 1.938887e-02 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 552 + ND2_Lyso_68 C_Lyso_70 1 0.000000e+00 1.442838e-06 ; 0.326038 -1.442838e-06 0.000000e+00 8.818695e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 553 + ND2_Lyso_68 O_Lyso_70 1 0.000000e+00 2.453666e-06 ; 0.340788 -2.453666e-06 0.000000e+00 1.517550e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 535 554 ND2_Lyso_68 CA_Lyso_71 1 0.000000e+00 1.436801e-05 ; 0.394866 -1.436801e-05 2.814992e-03 5.463302e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 556 ND2_Lyso_68 CB_Lyso_71 1 2.594323e-03 1.721889e-05 ; 0.433508 9.771985e-02 4.422398e-02 6.745525e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 535 557 ND2_Lyso_68 CG1_Lyso_71 1 0.000000e+00 5.559988e-06 ; 0.364829 -5.559988e-06 1.904032e-02 5.856197e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 535 558 ND2_Lyso_68 CG2_Lyso_71 1 0.000000e+00 5.559988e-06 ; 0.364829 -5.559988e-06 1.904032e-02 5.856197e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 535 559 - ND2_Lyso_68 C_Lyso_71 1 0.000000e+00 3.603804e-06 ; 0.351882 -3.603804e-06 1.141925e-04 3.375175e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 560 - ND2_Lyso_68 N_Lyso_72 1 0.000000e+00 1.513726e-06 ; 0.327344 -1.513726e-06 1.402150e-03 2.111825e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 535 562 ND2_Lyso_68 CB_Lyso_72 1 2.892166e-03 2.004189e-05 ; 0.436636 1.043393e-01 1.245932e-02 1.673147e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 535 564 ND2_Lyso_68 CG_Lyso_72 1 5.902555e-04 7.264753e-07 ; 0.327363 1.198945e-01 2.982915e-02 2.969517e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 535 565 ND2_Lyso_68 OD1_Lyso_72 1 2.157778e-04 1.194196e-07 ; 0.286535 9.747156e-02 1.805374e-02 2.766942e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 535 566 @@ -35898,7 +40166,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_68 N_Lyso_70 1 0.000000e+00 9.031507e-07 ; 0.313555 -9.031507e-07 1.000000e+00 9.341104e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 536 547 C_Lyso_68 CA_Lyso_70 1 0.000000e+00 4.127893e-06 ; 0.355886 -4.127893e-06 1.000000e+00 7.149401e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 548 C_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.347219e-05 ; 0.392753 -1.347219e-05 2.585755e-01 9.355363e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 536 549 + C_Lyso_68 CG_Lyso_70 1 0.000000e+00 1.575550e-06 ; 0.328437 -1.575550e-06 0.000000e+00 4.320318e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 536 550 + C_Lyso_68 OD1_Lyso_70 1 0.000000e+00 4.002401e-07 ; 0.292995 -4.002401e-07 0.000000e+00 2.679158e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 536 551 + C_Lyso_68 OD2_Lyso_70 1 0.000000e+00 4.002401e-07 ; 0.292995 -4.002401e-07 0.000000e+00 2.679158e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 536 552 C_Lyso_68 C_Lyso_70 1 3.587697e-03 1.719662e-05 ; 0.410618 1.871236e-01 9.446788e-01 2.579274e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 536 553 + C_Lyso_68 O_Lyso_70 1 0.000000e+00 4.929856e-07 ; 0.298128 -4.929856e-07 0.000000e+00 2.634400e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 536 554 C_Lyso_68 N_Lyso_71 1 2.032723e-03 3.305707e-06 ; 0.342924 3.124872e-01 9.989101e-01 2.443880e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 536 555 C_Lyso_68 CA_Lyso_71 1 5.051046e-03 2.146546e-05 ; 0.402463 2.971408e-01 9.999906e-01 3.286990e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 556 C_Lyso_68 CB_Lyso_71 1 3.470061e-03 1.088690e-05 ; 0.382614 2.765095e-01 9.999922e-01 4.888935e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 536 557 @@ -35921,9 +40193,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_68 O_Lyso_69 1 0.000000e+00 4.552168e-06 ; 0.358799 -4.552168e-06 9.999978e-01 8.536695e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 537 546 O_Lyso_68 N_Lyso_70 1 0.000000e+00 2.056992e-06 ; 0.335817 -2.056992e-06 9.929955e-01 5.559131e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 537 547 O_Lyso_68 CA_Lyso_70 1 0.000000e+00 5.165278e-06 ; 0.362597 -5.165278e-06 9.711134e-01 4.020527e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 537 548 - O_Lyso_68 CB_Lyso_70 1 0.000000e+00 3.227315e-06 ; 0.348661 -3.227315e-06 2.111750e-05 9.539011e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 537 549 - O_Lyso_68 OD1_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 537 551 - O_Lyso_68 OD2_Lyso_70 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 537 552 + O_Lyso_68 CB_Lyso_70 1 0.000000e+00 1.926292e-06 ; 0.333985 -1.926292e-06 2.111750e-05 9.539011e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 537 549 + O_Lyso_68 CG_Lyso_70 1 0.000000e+00 9.204007e-07 ; 0.314049 -9.204007e-07 0.000000e+00 9.264697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 550 + O_Lyso_68 OD1_Lyso_70 1 0.000000e+00 7.277409e-06 ; 0.373105 -7.277409e-06 0.000000e+00 1.946150e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 551 + O_Lyso_68 OD2_Lyso_70 1 0.000000e+00 7.277409e-06 ; 0.373105 -7.277409e-06 0.000000e+00 1.946150e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 552 O_Lyso_68 C_Lyso_70 1 2.020482e-03 5.039668e-06 ; 0.368263 2.025107e-01 7.073166e-01 1.436275e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 553 O_Lyso_68 O_Lyso_70 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.539578e-01 6.073015e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 537 554 O_Lyso_68 N_Lyso_71 1 8.106576e-04 5.378699e-07 ; 0.295329 3.054483e-01 9.733438e-01 2.726737e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 537 555 @@ -35939,7 +40212,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_68 CG_Lyso_72 1 5.296514e-04 2.366350e-07 ; 0.276491 2.963748e-01 4.319419e-01 9.812000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 565 O_Lyso_68 OD1_Lyso_72 1 7.425338e-04 4.690698e-07 ; 0.292923 2.938563e-01 4.115082e-01 7.250875e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 566 O_Lyso_68 OD2_Lyso_72 1 7.425338e-04 4.690698e-07 ; 0.292923 2.938563e-01 4.115082e-01 7.250875e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 537 567 - O_Lyso_68 C_Lyso_72 1 0.000000e+00 1.011738e-06 ; 0.316535 -1.011738e-06 3.339450e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 537 568 O_Lyso_68 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 569 O_Lyso_68 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 574 O_Lyso_68 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 537 579 @@ -36059,8 +40331,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_69 NE2_Lyso_69 1 0.000000e+00 7.066019e-07 ; 0.307207 -7.066019e-07 2.785664e-01 1.373723e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 538 544 N_Lyso_69 CA_Lyso_70 1 0.000000e+00 4.057411e-06 ; 0.355375 -4.057411e-06 9.999770e-01 9.999467e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 548 N_Lyso_69 CB_Lyso_70 1 0.000000e+00 6.253982e-06 ; 0.368423 -6.253982e-06 4.582356e-01 1.648557e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 538 549 - N_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.679705e-06 ; 0.330194 -1.679705e-06 3.858000e-05 3.367227e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 550 + N_Lyso_69 CG_Lyso_70 1 0.000000e+00 8.451736e-07 ; 0.311826 -8.451736e-07 3.858000e-05 3.367227e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 550 + N_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.299996e-07 ; 0.279776 -2.299996e-07 0.000000e+00 1.936058e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 538 551 + N_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.299996e-07 ; 0.279776 -2.299996e-07 0.000000e+00 1.936058e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 538 552 N_Lyso_69 C_Lyso_70 1 2.142808e-03 1.068100e-05 ; 0.413306 1.074718e-01 3.657543e-01 4.624346e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 538 553 + N_Lyso_69 O_Lyso_70 1 0.000000e+00 2.463429e-07 ; 0.281381 -2.463429e-07 0.000000e+00 2.324124e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 538 554 N_Lyso_69 N_Lyso_71 1 3.381646e-03 1.053016e-05 ; 0.382136 2.714947e-01 7.151446e-01 3.850527e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 538 555 N_Lyso_69 CA_Lyso_71 1 1.234101e-02 1.230216e-04 ; 0.463915 3.094997e-01 6.343551e-01 1.643812e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 556 N_Lyso_69 CB_Lyso_71 1 1.062769e-02 1.054683e-04 ; 0.463568 2.677291e-01 4.294405e-01 2.485985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 538 557 @@ -36086,6 +40361,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.074322e-04 ; 0.466940 -1.074322e-04 4.316561e-02 9.123258e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 558 CA_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.074322e-04 ; 0.466940 -1.074322e-04 4.316561e-02 9.123258e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 559 CA_Lyso_69 C_Lyso_71 1 9.000340e-03 1.101153e-04 ; 0.480026 1.839121e-01 7.755811e-01 2.252575e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 539 560 + CA_Lyso_69 O_Lyso_71 1 0.000000e+00 2.538165e-06 ; 0.341751 -2.538165e-06 0.000000e+00 3.160896e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 539 561 CA_Lyso_69 N_Lyso_72 1 5.114155e-03 2.030542e-05 ; 0.397930 3.220147e-01 9.996082e-01 2.035927e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 539 562 CA_Lyso_69 CA_Lyso_72 1 7.980337e-03 6.135128e-05 ; 0.444256 2.595128e-01 9.999970e-01 6.780432e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 539 563 CA_Lyso_69 CB_Lyso_72 1 3.119200e-03 8.533825e-06 ; 0.373981 2.850249e-01 9.999994e-01 4.150062e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 539 564 @@ -36096,6 +40372,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_69 N_Lyso_73 1 1.188496e-02 1.072687e-04 ; 0.456295 3.292020e-01 8.123848e-01 5.003000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 539 570 CA_Lyso_69 CA_Lyso_73 1 3.712287e-02 1.042352e-03 ; 0.551310 3.305283e-01 8.333844e-01 2.996875e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 539 571 CA_Lyso_69 CB_Lyso_73 1 2.217735e-02 3.987716e-04 ; 0.511842 3.083438e-01 5.438136e-01 7.858550e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 539 572 + CA_Lyso_69 CZ_Lyso_76 1 0.000000e+00 6.135759e-06 ; 0.367837 -6.135759e-06 0.000000e+00 2.456908e-02 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 539 593 CA_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.578032e-03 2.681858e-02 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 539 594 CA_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 1.956346e-02 9.074980e-02 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 539 595 CB_Lyso_69 CA_Lyso_70 1 0.000000e+00 3.477939e-05 ; 0.425053 -3.477939e-05 9.999936e-01 9.999963e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 548 @@ -36104,16 +40381,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_69 OD1_Lyso_70 1 1.346927e-03 4.741231e-06 ; 0.390024 9.566142e-02 2.060344e-01 3.269640e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 551 CB_Lyso_69 OD2_Lyso_70 1 1.346927e-03 4.741231e-06 ; 0.390024 9.566142e-02 2.060344e-01 3.269640e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 552 CB_Lyso_69 C_Lyso_70 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.936960e-03 6.950465e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 553 - CB_Lyso_69 N_Lyso_72 1 0.000000e+00 5.378638e-06 ; 0.363822 -5.378638e-06 8.965750e-05 1.855887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 562 + CB_Lyso_69 O_Lyso_70 1 0.000000e+00 2.105885e-06 ; 0.336475 -2.105885e-06 0.000000e+00 3.703582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 540 554 + CB_Lyso_69 N_Lyso_71 1 0.000000e+00 3.084315e-06 ; 0.347347 -3.084315e-06 0.000000e+00 9.759519e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 555 + CB_Lyso_69 CA_Lyso_71 1 0.000000e+00 2.620156e-05 ; 0.415139 -2.620156e-05 0.000000e+00 1.374653e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 556 + CB_Lyso_69 CB_Lyso_71 1 0.000000e+00 2.750029e-05 ; 0.416816 -2.750029e-05 0.000000e+00 1.021711e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 557 + CB_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.273192e-05 ; 0.390908 -1.273192e-05 0.000000e+00 5.792553e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 558 + CB_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.273192e-05 ; 0.390908 -1.273192e-05 0.000000e+00 5.792553e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 559 + CB_Lyso_69 C_Lyso_71 1 0.000000e+00 3.541504e-06 ; 0.351371 -3.541504e-06 0.000000e+00 2.288704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 560 + CB_Lyso_69 O_Lyso_71 1 0.000000e+00 2.720933e-06 ; 0.343737 -2.720933e-06 0.000000e+00 3.581694e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 540 561 + CB_Lyso_69 N_Lyso_72 1 0.000000e+00 3.818296e-06 ; 0.353581 -3.818296e-06 8.965750e-05 1.855887e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 540 562 CB_Lyso_69 CA_Lyso_72 1 1.340536e-02 2.874211e-04 ; 0.527076 1.563069e-01 1.824232e-01 9.012137e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 563 CB_Lyso_69 CB_Lyso_72 1 1.033149e-02 1.015211e-04 ; 0.462806 2.628513e-01 6.245148e-01 3.971017e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 540 564 CB_Lyso_69 CG_Lyso_72 1 4.287020e-03 3.252357e-05 ; 0.443276 1.412709e-01 3.616401e-02 2.386050e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 540 565 CB_Lyso_69 OD1_Lyso_72 1 1.058559e-03 2.162082e-06 ; 0.356199 1.295681e-01 1.894851e-02 1.565952e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 566 CB_Lyso_69 OD2_Lyso_72 1 1.058559e-03 2.162082e-06 ; 0.356199 1.295681e-01 1.894851e-02 1.565952e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 540 567 - CB_Lyso_69 CA_Lyso_73 1 0.000000e+00 5.321680e-05 ; 0.440390 -5.321680e-05 1.766250e-05 4.828600e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 540 571 - CB_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.520601e-05 ; 0.396736 -1.520601e-05 1.775925e-04 1.438862e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 540 572 - CB_Lyso_69 NH1_Lyso_76 1 0.000000e+00 3.526223e-06 ; 0.351244 -3.526223e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 594 - CB_Lyso_69 NH2_Lyso_76 1 0.000000e+00 3.526223e-06 ; 0.351244 -3.526223e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 595 + CB_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.608938e-06 ; 0.329012 -1.608938e-06 0.000000e+00 5.599165e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 540 593 + CB_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.107275e-06 ; 0.318925 -1.107275e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 594 + CB_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.107275e-06 ; 0.318925 -1.107275e-06 1.329250e-05 6.531492e-03 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 540 595 CG_Lyso_69 O_Lyso_69 1 0.000000e+00 4.404234e-06 ; 0.357813 -4.404234e-06 9.935777e-01 9.688660e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 546 CG_Lyso_69 N_Lyso_70 1 0.000000e+00 1.476641e-05 ; 0.395767 -1.476641e-05 9.965256e-01 9.921741e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 547 CG_Lyso_69 CA_Lyso_70 1 0.000000e+00 9.375429e-05 ; 0.461671 -9.375429e-05 6.083678e-01 8.305001e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 548 @@ -36121,32 +40405,46 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.764291e-05 ; 0.401681 -1.764291e-05 5.844501e-02 4.230914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 550 CG_Lyso_69 OD1_Lyso_70 1 0.000000e+00 1.405077e-05 ; 0.394132 -1.405077e-05 1.647872e-02 2.266217e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 551 CG_Lyso_69 OD2_Lyso_70 1 0.000000e+00 1.405077e-05 ; 0.394132 -1.405077e-05 1.647872e-02 2.266217e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 552 + CG_Lyso_69 C_Lyso_70 1 0.000000e+00 6.784841e-06 ; 0.370933 -6.784841e-06 0.000000e+00 3.205156e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 553 + CG_Lyso_69 O_Lyso_70 1 0.000000e+00 4.064903e-06 ; 0.355430 -4.064903e-06 0.000000e+00 2.579308e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 554 + CG_Lyso_69 N_Lyso_71 1 0.000000e+00 2.923262e-06 ; 0.345798 -2.923262e-06 0.000000e+00 5.072819e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 555 + CG_Lyso_69 CA_Lyso_71 1 0.000000e+00 2.643423e-05 ; 0.415445 -2.643423e-05 0.000000e+00 1.272587e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 556 + CG_Lyso_69 CB_Lyso_71 1 0.000000e+00 2.961521e-05 ; 0.419398 -2.961521e-05 0.000000e+00 8.139684e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 557 + CG_Lyso_69 CG1_Lyso_71 1 0.000000e+00 1.644493e-05 ; 0.399334 -1.644493e-05 0.000000e+00 4.943355e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 558 + CG_Lyso_69 CG2_Lyso_71 1 0.000000e+00 1.644493e-05 ; 0.399334 -1.644493e-05 0.000000e+00 4.943355e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 559 + CG_Lyso_69 C_Lyso_71 1 0.000000e+00 3.598965e-06 ; 0.351842 -3.598965e-06 0.000000e+00 1.291676e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 560 + CG_Lyso_69 O_Lyso_71 1 0.000000e+00 3.670903e-06 ; 0.352423 -3.670903e-06 0.000000e+00 2.015628e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 541 561 CG_Lyso_69 CA_Lyso_72 1 7.792769e-03 1.615933e-04 ; 0.524150 9.395079e-02 4.152950e-02 6.811027e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 541 563 CG_Lyso_69 CB_Lyso_72 1 8.469350e-03 7.583033e-05 ; 0.455686 2.364815e-01 3.334653e-01 3.521935e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 541 564 CG_Lyso_69 CG_Lyso_72 1 3.735547e-03 2.438139e-05 ; 0.432299 1.430837e-01 4.593770e-02 2.927002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 541 565 CG_Lyso_69 OD1_Lyso_72 1 8.069777e-04 1.442000e-06 ; 0.348351 1.129010e-01 2.187138e-02 2.490955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 566 CG_Lyso_69 OD2_Lyso_72 1 8.069777e-04 1.442000e-06 ; 0.348351 1.129010e-01 2.187138e-02 2.490955e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 541 567 - CG_Lyso_69 N_Lyso_73 1 0.000000e+00 5.765556e-06 ; 0.365935 -5.765556e-06 3.496250e-05 8.447250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 541 570 CG_Lyso_69 CB_Lyso_73 1 5.783852e-03 7.585882e-05 ; 0.485622 1.102474e-01 1.930954e-02 2.314395e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 541 572 - CG_Lyso_69 CZ_Lyso_76 1 0.000000e+00 2.496241e-06 ; 0.341277 -2.496241e-06 6.645750e-04 8.211642e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 541 593 + CG_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.987197e-06 ; 0.334852 -1.987197e-06 6.645750e-04 8.211642e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 541 593 CG_Lyso_69 NH1_Lyso_76 1 0.000000e+00 9.116562e-06 ; 0.380177 -9.116562e-06 2.494484e-02 2.917297e-02 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 541 594 CG_Lyso_69 NH2_Lyso_76 1 0.000000e+00 9.116562e-06 ; 0.380177 -9.116562e-06 2.494484e-02 2.917297e-02 0.001571 0.001145 3.676082e-06 0.511074 True md_ensemble 541 595 CD_Lyso_69 C_Lyso_69 1 0.000000e+00 1.008119e-06 ; 0.316441 -1.008119e-06 6.693703e-01 7.099627e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 545 CD_Lyso_69 O_Lyso_69 1 0.000000e+00 4.820890e-07 ; 0.297573 -4.820890e-07 2.036238e-01 1.120189e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 546 CD_Lyso_69 N_Lyso_70 1 0.000000e+00 1.506488e-06 ; 0.327213 -1.506488e-06 1.599220e-02 8.941769e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 542 547 CD_Lyso_69 CA_Lyso_70 1 0.000000e+00 2.584225e-05 ; 0.414662 -2.584225e-05 6.317085e-03 6.050246e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 548 - CD_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.385288e-06 ; 0.373563 -7.385288e-06 9.963000e-04 2.951265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 549 + CD_Lyso_69 CB_Lyso_70 1 0.000000e+00 7.028084e-06 ; 0.372023 -7.028084e-06 9.963000e-04 2.951265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 549 CD_Lyso_69 CG_Lyso_70 1 0.000000e+00 2.953353e-06 ; 0.346093 -2.953353e-06 1.610315e-03 3.934080e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 550 - CD_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.556045e-07 ; 0.308928 -7.556045e-07 1.716042e-03 3.985010e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 551 - CD_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.556045e-07 ; 0.308928 -7.556045e-07 1.716042e-03 3.985010e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 552 + CD_Lyso_69 OD1_Lyso_70 1 0.000000e+00 7.524349e-07 ; 0.308820 -7.524349e-07 1.364902e-03 3.243972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 551 + CD_Lyso_69 OD2_Lyso_70 1 0.000000e+00 7.524349e-07 ; 0.308820 -7.524349e-07 1.364902e-03 3.243972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 552 + CD_Lyso_69 C_Lyso_70 1 0.000000e+00 8.970129e-07 ; 0.313377 -8.970129e-07 0.000000e+00 8.734000e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 553 + CD_Lyso_69 O_Lyso_70 1 0.000000e+00 5.482037e-07 ; 0.300777 -5.482037e-07 0.000000e+00 3.795775e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 554 + CD_Lyso_69 CA_Lyso_71 1 0.000000e+00 5.404120e-06 ; 0.363966 -5.404120e-06 0.000000e+00 1.259048e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 556 + CD_Lyso_69 CB_Lyso_71 1 0.000000e+00 8.082355e-06 ; 0.376381 -8.082355e-06 0.000000e+00 2.355266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 557 + CD_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.858047e-06 ; 0.353886 -3.858047e-06 0.000000e+00 2.980407e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 558 + CD_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.858047e-06 ; 0.353886 -3.858047e-06 0.000000e+00 2.980407e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 559 + CD_Lyso_69 C_Lyso_71 1 0.000000e+00 2.766697e-06 ; 0.344215 -2.766697e-06 0.000000e+00 2.200217e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 560 + CD_Lyso_69 O_Lyso_71 1 0.000000e+00 5.135148e-07 ; 0.299143 -5.135148e-07 0.000000e+00 9.559515e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 542 561 CD_Lyso_69 CA_Lyso_72 1 7.346628e-03 8.525222e-05 ; 0.475813 1.582743e-01 6.665394e-02 3.170530e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 563 CD_Lyso_69 CB_Lyso_72 1 2.392310e-03 5.800536e-06 ; 0.366529 2.466645e-01 2.244883e-01 1.949060e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 542 564 CD_Lyso_69 CG_Lyso_72 1 2.232468e-03 6.082017e-06 ; 0.373718 2.048627e-01 1.149742e-01 2.231355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 565 CD_Lyso_69 OD1_Lyso_72 1 8.055880e-04 9.495215e-07 ; 0.325011 1.708682e-01 5.865636e-02 2.189650e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 566 CD_Lyso_69 OD2_Lyso_72 1 8.055880e-04 9.495215e-07 ; 0.325011 1.708682e-01 5.865636e-02 2.189650e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 542 567 - CD_Lyso_69 C_Lyso_72 1 0.000000e+00 3.127261e-06 ; 0.347747 -3.127261e-06 3.806625e-04 8.810250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 542 568 - CD_Lyso_69 N_Lyso_73 1 0.000000e+00 1.730290e-06 ; 0.331012 -1.730290e-06 5.496825e-04 1.786025e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 542 570 - CD_Lyso_69 CA_Lyso_73 1 0.000000e+00 1.349948e-05 ; 0.392820 -1.349948e-05 1.314155e-03 1.644715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 571 + CD_Lyso_69 CA_Lyso_73 1 0.000000e+00 1.331581e-05 ; 0.392371 -1.331581e-05 1.314155e-03 1.644715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 542 571 CD_Lyso_69 CB_Lyso_73 1 0.000000e+00 5.030497e-06 ; 0.361799 -5.030497e-06 2.388777e-03 3.640590e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 542 572 CD_Lyso_69 CZ_Lyso_76 1 3.568480e-03 1.642252e-05 ; 0.407843 1.938505e-01 4.264162e-03 1.777240e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 542 593 CD_Lyso_69 NH1_Lyso_76 1 5.471044e-04 8.071031e-07 ; 0.337398 9.271531e-02 7.586192e-03 4.991540e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 542 594 @@ -36156,25 +40454,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OE1_Lyso_69 O_Lyso_69 1 0.000000e+00 7.257986e-07 ; 0.307894 -7.257986e-07 2.757060e-01 1.219448e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 546 OE1_Lyso_69 N_Lyso_70 1 0.000000e+00 5.415875e-07 ; 0.300473 -5.415875e-07 2.213945e-03 1.198895e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 543 547 OE1_Lyso_69 CA_Lyso_70 1 0.000000e+00 1.599349e-06 ; 0.328848 -1.599349e-06 2.421012e-03 8.011705e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 548 - OE1_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.393963e-06 ; 0.340089 -2.393963e-06 4.998150e-04 1.706432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 549 - OE1_Lyso_69 CG_Lyso_70 1 0.000000e+00 9.678082e-07 ; 0.315367 -9.678082e-07 5.081950e-04 1.548970e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 550 + OE1_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.067768e-06 ; 0.335963 -2.067768e-06 4.998150e-04 1.706432e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 549 + OE1_Lyso_69 CG_Lyso_70 1 0.000000e+00 8.360853e-07 ; 0.311545 -8.360853e-07 5.081950e-04 1.548970e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 550 OE1_Lyso_69 OD1_Lyso_70 1 0.000000e+00 3.374359e-06 ; 0.349958 -3.374359e-06 4.186970e-03 9.535587e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 551 OE1_Lyso_69 OD2_Lyso_70 1 0.000000e+00 3.374359e-06 ; 0.349958 -3.374359e-06 4.186970e-03 9.535587e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 552 - OE1_Lyso_69 O_Lyso_70 1 0.000000e+00 5.806685e-06 ; 0.366151 -5.806685e-06 1.299575e-04 7.060914e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 554 - OE1_Lyso_69 O_Lyso_71 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 561 + OE1_Lyso_69 C_Lyso_70 1 0.000000e+00 8.834287e-07 ; 0.312978 -8.834287e-07 0.000000e+00 2.252757e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 553 + OE1_Lyso_69 O_Lyso_70 1 0.000000e+00 4.703525e-06 ; 0.359779 -4.703525e-06 1.299575e-04 7.060914e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 554 + OE1_Lyso_69 CA_Lyso_71 1 0.000000e+00 4.951930e-06 ; 0.361325 -4.951930e-06 0.000000e+00 5.067950e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 556 + OE1_Lyso_69 CB_Lyso_71 1 0.000000e+00 3.042548e-06 ; 0.346952 -3.042548e-06 0.000000e+00 1.341506e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 557 + OE1_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.198890e-06 ; 0.348404 -3.198890e-06 0.000000e+00 1.131986e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 558 + OE1_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.198890e-06 ; 0.348404 -3.198890e-06 0.000000e+00 1.131986e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 559 + OE1_Lyso_69 O_Lyso_71 1 0.000000e+00 5.465674e-06 ; 0.364309 -5.465674e-06 0.000000e+00 1.875056e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 561 OE1_Lyso_69 CA_Lyso_72 1 4.289301e-03 2.789887e-05 ; 0.432049 1.648642e-01 5.330483e-02 2.233577e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 543 563 OE1_Lyso_69 CB_Lyso_72 1 8.729176e-04 7.522414e-07 ; 0.308483 2.532383e-01 2.031421e-01 1.554157e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 543 564 OE1_Lyso_69 CG_Lyso_72 1 6.989050e-04 5.415146e-07 ; 0.303062 2.255102e-01 1.212735e-01 1.581917e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 565 OE1_Lyso_69 OD1_Lyso_72 1 4.723911e-04 3.642132e-07 ; 0.302814 1.531750e-01 1.698276e-01 8.911062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 566 OE1_Lyso_69 OD2_Lyso_72 1 4.723911e-04 3.642132e-07 ; 0.302814 1.531750e-01 1.698276e-01 8.911062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 543 567 - OE1_Lyso_69 C_Lyso_72 1 0.000000e+00 9.607244e-07 ; 0.315174 -9.607244e-07 4.999850e-04 1.010100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 543 568 - OE1_Lyso_69 O_Lyso_72 1 0.000000e+00 4.484664e-06 ; 0.358353 -4.484664e-06 5.655500e-05 1.159200e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 543 569 - OE1_Lyso_69 N_Lyso_73 1 0.000000e+00 5.319958e-07 ; 0.300026 -5.319958e-07 7.086525e-04 5.178850e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 543 570 + OE1_Lyso_69 O_Lyso_72 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 569 OE1_Lyso_69 CB_Lyso_73 1 0.000000e+00 1.517540e-06 ; 0.327412 -1.517540e-06 3.170740e-03 3.363235e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 543 572 OE1_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 574 OE1_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 579 OE1_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 543 586 - OE1_Lyso_69 NE_Lyso_76 1 0.000000e+00 8.944900e-07 ; 0.313303 -8.944900e-07 3.300000e-06 2.449050e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 592 OE1_Lyso_69 CZ_Lyso_76 1 0.000000e+00 1.512615e-07 ; 0.270174 -1.512615e-07 4.938400e-03 4.532092e-03 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 543 593 OE1_Lyso_69 NH1_Lyso_76 1 1.274357e-04 4.442123e-08 ; 0.265287 9.139696e-02 1.816859e-02 1.202588e-02 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 594 OE1_Lyso_69 NH2_Lyso_76 1 1.274357e-04 4.442123e-08 ; 0.265287 9.139696e-02 1.816859e-02 1.202588e-02 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 543 595 @@ -36296,7 +40596,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_69 CG_Lyso_70 1 0.000000e+00 3.067830e-06 ; 0.347192 -3.067830e-06 1.524022e-03 4.984907e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 550 NE2_Lyso_69 OD1_Lyso_70 1 0.000000e+00 2.510946e-07 ; 0.281829 -2.510946e-07 5.716225e-03 4.248377e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 544 551 NE2_Lyso_69 OD2_Lyso_70 1 0.000000e+00 2.510946e-07 ; 0.281829 -2.510946e-07 5.716225e-03 4.248377e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 544 552 - NE2_Lyso_69 N_Lyso_72 1 0.000000e+00 3.212012e-06 ; 0.348523 -3.212012e-06 8.825000e-07 3.781825e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 562 + NE2_Lyso_69 C_Lyso_70 1 0.000000e+00 1.247259e-06 ; 0.322104 -1.247259e-06 0.000000e+00 1.232087e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 553 + NE2_Lyso_69 O_Lyso_70 1 0.000000e+00 1.651658e-06 ; 0.329731 -1.651658e-06 0.000000e+00 3.309406e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 544 554 + NE2_Lyso_69 N_Lyso_71 1 0.000000e+00 1.543395e-06 ; 0.327874 -1.543395e-06 0.000000e+00 1.684170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 555 + NE2_Lyso_69 CA_Lyso_71 1 0.000000e+00 7.351057e-06 ; 0.373418 -7.351057e-06 0.000000e+00 2.055938e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 556 + NE2_Lyso_69 CB_Lyso_71 1 0.000000e+00 1.228211e-05 ; 0.389738 -1.228211e-05 0.000000e+00 2.842228e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 557 + NE2_Lyso_69 CG1_Lyso_71 1 0.000000e+00 9.646201e-06 ; 0.381970 -9.646201e-06 0.000000e+00 2.270788e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 558 + NE2_Lyso_69 CG2_Lyso_71 1 0.000000e+00 9.646201e-06 ; 0.381970 -9.646201e-06 0.000000e+00 2.270788e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 559 + NE2_Lyso_69 C_Lyso_71 1 0.000000e+00 3.014175e-06 ; 0.346682 -3.014175e-06 0.000000e+00 4.117183e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 560 + NE2_Lyso_69 O_Lyso_71 1 0.000000e+00 2.168759e-06 ; 0.337301 -2.168759e-06 0.000000e+00 1.025411e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 544 561 NE2_Lyso_69 CA_Lyso_72 1 4.266404e-03 3.298917e-05 ; 0.444684 1.379407e-01 8.223748e-02 5.784995e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 563 NE2_Lyso_69 CB_Lyso_72 1 1.072134e-03 1.446124e-06 ; 0.332399 1.987159e-01 1.730983e-01 3.781200e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 544 564 NE2_Lyso_69 CG_Lyso_72 1 8.213044e-04 1.007681e-06 ; 0.327192 1.673498e-01 1.462478e-01 5.841865e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 544 565 @@ -36306,7 +40614,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE2_Lyso_69 N_Lyso_73 1 1.605679e-03 5.040440e-06 ; 0.382650 1.278760e-01 1.687663e-02 9.395325e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 544 570 NE2_Lyso_69 CA_Lyso_73 1 3.138917e-03 2.848190e-05 ; 0.456701 8.648302e-02 2.214062e-02 4.192312e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 544 571 NE2_Lyso_69 CB_Lyso_73 1 0.000000e+00 7.359654e-05 ; 0.452451 -7.359654e-05 1.730997e-02 6.142360e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 544 572 - NE2_Lyso_69 CD_Lyso_76 1 0.000000e+00 6.426706e-06 ; 0.369260 -6.426706e-06 1.033852e-03 7.688675e-04 0.001571 0.001145 6.331016e-06 0.534758 True md_ensemble 544 591 NE2_Lyso_69 NE_Lyso_76 1 1.154896e-03 2.345463e-06 ; 0.355861 1.421664e-01 2.176010e-03 8.429175e-04 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 544 592 NE2_Lyso_69 CZ_Lyso_76 1 3.678195e-03 1.084936e-05 ; 0.378700 3.117491e-01 3.130139e-02 7.661417e-03 0.001571 0.001145 2.597362e-06 0.496492 True md_ensemble 544 593 NE2_Lyso_69 NH1_Lyso_76 1 7.077775e-04 4.615836e-07 ; 0.294482 2.713209e-01 5.936923e-02 1.744117e-02 0.001571 0.001145 1.507448e-06 0.474484 True md_ensemble 544 594 @@ -36321,6 +40628,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.295183e-06 ; 0.349266 -3.295183e-06 4.903090e-03 1.492826e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 558 C_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.295183e-06 ; 0.349266 -3.295183e-06 4.903090e-03 1.492826e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 559 C_Lyso_69 C_Lyso_71 1 3.111257e-03 1.465525e-05 ; 0.409427 1.651272e-01 9.442711e-01 3.936709e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 545 560 + C_Lyso_69 O_Lyso_71 1 0.000000e+00 5.363115e-07 ; 0.300228 -5.363115e-07 0.000000e+00 3.329067e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 545 561 C_Lyso_69 N_Lyso_72 1 1.954595e-03 3.220800e-06 ; 0.343678 2.965445e-01 9.995331e-01 3.323405e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 545 562 C_Lyso_69 CA_Lyso_72 1 4.649302e-03 1.952498e-05 ; 0.401668 2.767737e-01 9.999919e-01 4.864142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 545 563 C_Lyso_69 CB_Lyso_72 1 3.406392e-03 9.469879e-06 ; 0.374980 3.063268e-01 9.991155e-01 2.752020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 545 564 @@ -36331,8 +40639,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_69 N_Lyso_73 1 3.213811e-03 7.602970e-06 ; 0.365029 3.396233e-01 9.927766e-01 4.313000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 545 570 C_Lyso_69 CA_Lyso_73 1 1.093834e-02 8.809169e-05 ; 0.447710 3.395534e-01 9.914424e-01 1.324125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 545 571 C_Lyso_69 CB_Lyso_73 1 5.827065e-03 2.503557e-05 ; 0.403198 3.390644e-01 9.821582e-01 3.864975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 545 572 - C_Lyso_69 NH1_Lyso_76 1 0.000000e+00 1.452797e-06 ; 0.326225 -1.452797e-06 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 594 - C_Lyso_69 NH2_Lyso_76 1 0.000000e+00 1.452797e-06 ; 0.326225 -1.452797e-06 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 595 + C_Lyso_69 CZ_Lyso_76 1 0.000000e+00 3.671157e-07 ; 0.290893 -3.671157e-07 0.000000e+00 2.778050e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 545 593 + C_Lyso_69 NH1_Lyso_76 1 0.000000e+00 4.253148e-07 ; 0.294482 -4.253148e-07 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 594 + C_Lyso_69 NH2_Lyso_76 1 0.000000e+00 4.253148e-07 ; 0.294482 -4.253148e-07 1.135500e-05 6.595175e-03 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 545 595 O_Lyso_69 O_Lyso_69 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 546 O_Lyso_69 CB_Lyso_70 1 0.000000e+00 2.226822e-05 ; 0.409550 -2.226822e-05 1.000000e+00 9.998754e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 546 549 O_Lyso_69 CG_Lyso_70 1 0.000000e+00 1.336212e-05 ; 0.392485 -1.336212e-05 6.248837e-02 2.192872e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 550 @@ -36343,8 +40652,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_69 N_Lyso_71 1 0.000000e+00 3.259471e-06 ; 0.348949 -3.259471e-06 9.906763e-01 8.059238e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 555 O_Lyso_69 CA_Lyso_71 1 0.000000e+00 7.126074e-06 ; 0.372452 -7.126074e-06 9.664075e-01 6.536367e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 556 O_Lyso_69 CB_Lyso_71 1 0.000000e+00 7.670388e-05 ; 0.454013 -7.670388e-05 1.524630e-02 3.735609e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 557 - O_Lyso_69 CG1_Lyso_71 1 0.000000e+00 4.700299e-06 ; 0.359758 -4.700299e-06 2.480150e-04 2.622086e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 558 - O_Lyso_69 CG2_Lyso_71 1 0.000000e+00 4.700299e-06 ; 0.359758 -4.700299e-06 2.480150e-04 2.622086e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 559 + O_Lyso_69 CG1_Lyso_71 1 0.000000e+00 3.178678e-06 ; 0.348220 -3.178678e-06 0.000000e+00 2.002112e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 558 + O_Lyso_69 CG2_Lyso_71 1 0.000000e+00 3.178678e-06 ; 0.348220 -3.178678e-06 0.000000e+00 2.002112e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 559 O_Lyso_69 C_Lyso_71 1 1.704814e-03 4.210685e-06 ; 0.367660 1.725604e-01 7.230336e-01 2.612618e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 560 O_Lyso_69 O_Lyso_71 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.296486e-01 7.773284e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 546 561 O_Lyso_69 N_Lyso_72 1 7.081367e-04 4.560305e-07 ; 0.293864 2.749035e-01 9.855620e-01 4.969620e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 562 @@ -36358,7 +40667,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_69 N_Lyso_73 1 4.270101e-04 1.340723e-07 ; 0.260705 3.399987e-01 9.999748e-01 1.963175e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 546 570 O_Lyso_69 CA_Lyso_73 1 2.219696e-03 3.622845e-06 ; 0.343131 3.399988e-01 9.999763e-01 4.440000e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 546 571 O_Lyso_69 CB_Lyso_73 1 1.053411e-03 8.159429e-07 ; 0.303047 3.399978e-01 9.999583e-01 5.270875e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 546 572 - O_Lyso_69 C_Lyso_73 1 0.000000e+00 1.275392e-06 ; 0.322703 -1.275392e-06 4.147250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 546 573 O_Lyso_69 O_Lyso_73 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 574 O_Lyso_69 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 579 O_Lyso_69 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 546 586 @@ -36482,13 +40790,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.630449e-06 ; 0.329376 -1.630449e-06 2.026397e-03 5.591943e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 558 N_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.630449e-06 ; 0.329376 -1.630449e-06 2.026397e-03 5.591943e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 559 N_Lyso_70 C_Lyso_71 1 2.968883e-03 1.435078e-05 ; 0.411194 1.535502e-01 4.863434e-01 2.533541e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 547 560 + N_Lyso_70 O_Lyso_71 1 0.000000e+00 1.809994e-07 ; 0.274246 -1.809994e-07 0.000000e+00 1.064492e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 547 561 N_Lyso_70 N_Lyso_72 1 3.918794e-03 1.194244e-05 ; 0.380765 3.214785e-01 7.494610e-01 1.542277e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 547 562 N_Lyso_70 CA_Lyso_72 1 1.273047e-02 1.247969e-04 ; 0.462622 3.246571e-01 7.443540e-01 6.325425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 547 563 N_Lyso_70 CB_Lyso_72 1 7.124669e-03 5.337971e-05 ; 0.442353 2.377351e-01 1.397574e-01 2.251175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 547 564 N_Lyso_70 N_Lyso_73 1 3.036260e-03 1.138753e-05 ; 0.394168 2.023898e-01 7.079379e-02 1.560000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 547 570 N_Lyso_70 CA_Lyso_73 1 1.198210e-02 1.315390e-04 ; 0.471433 2.728673e-01 2.747728e-01 1.442475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 547 571 N_Lyso_70 CB_Lyso_73 1 6.962918e-03 3.916861e-05 ; 0.421720 3.094457e-01 5.554673e-01 7.058125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 547 572 - N_Lyso_70 CZ_Lyso_104 1 0.000000e+00 2.493821e-06 ; 0.341250 -2.493821e-06 1.370000e-05 0.000000e+00 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 547 812 CA_Lyso_70 CB_Lyso_71 1 0.000000e+00 9.502015e-05 ; 0.462187 -9.502015e-05 9.999976e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 557 CA_Lyso_70 CG1_Lyso_71 1 0.000000e+00 7.818069e-05 ; 0.454735 -7.818069e-05 9.218827e-01 8.422508e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 558 CA_Lyso_70 CG2_Lyso_71 1 0.000000e+00 7.818069e-05 ; 0.454735 -7.818069e-05 9.218827e-01 8.422508e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 559 @@ -36497,7 +40805,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_70 N_Lyso_72 1 0.000000e+00 3.769545e-06 ; 0.353203 -3.769545e-06 1.000000e+00 5.093823e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 562 CA_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.027747e-05 ; 0.406366 -2.027747e-05 9.999835e-01 4.875097e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 563 CA_Lyso_70 CB_Lyso_72 1 7.942183e-03 1.465764e-04 ; 0.514068 1.075860e-01 8.902639e-01 1.123119e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 548 564 + CA_Lyso_70 CG_Lyso_72 1 0.000000e+00 7.924456e-06 ; 0.375763 -7.924456e-06 0.000000e+00 4.201927e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 548 565 + CA_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.095864e-06 ; 0.336341 -2.095864e-06 0.000000e+00 2.493128e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 548 566 + CA_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.095864e-06 ; 0.336341 -2.095864e-06 0.000000e+00 2.493128e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 548 567 CA_Lyso_70 C_Lyso_72 1 8.846747e-03 1.055135e-04 ; 0.477992 1.854382e-01 9.052951e-01 2.553219e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 548 568 + CA_Lyso_70 O_Lyso_72 1 0.000000e+00 2.588622e-06 ; 0.342312 -2.588622e-06 0.000000e+00 3.464802e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 548 569 CA_Lyso_70 N_Lyso_73 1 3.772776e-03 1.384878e-05 ; 0.392758 2.569511e-01 9.999967e-01 7.123037e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 570 CA_Lyso_70 CA_Lyso_73 1 6.111719e-03 4.395867e-05 ; 0.439353 2.124331e-01 1.000000e+00 1.677655e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 571 CA_Lyso_70 CB_Lyso_73 1 2.428953e-03 6.637496e-06 ; 0.373908 2.222153e-01 9.999812e-01 1.389777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 572 @@ -36505,8 +40817,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_70 N_Lyso_74 1 1.149206e-02 9.793930e-05 ; 0.451953 3.371155e-01 9.460062e-01 1.380200e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 548 575 CA_Lyso_70 CA_Lyso_74 1 3.578455e-02 9.484255e-04 ; 0.546032 3.375420e-01 9.538022e-01 7.406175e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 548 576 CA_Lyso_70 CB_Lyso_74 1 2.259351e-02 3.983516e-04 ; 0.510169 3.203619e-01 6.853064e-01 1.064228e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 548 577 - CA_Lyso_70 CA_Lyso_104 1 0.000000e+00 8.278587e-05 ; 0.456909 -8.278587e-05 1.931525e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 548 805 - CA_Lyso_70 CB_Lyso_104 1 0.000000e+00 4.201929e-05 ; 0.431805 -4.201929e-05 1.304450e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 548 806 + CA_Lyso_70 NH1_Lyso_76 1 0.000000e+00 2.019802e-06 ; 0.335307 -2.019802e-06 0.000000e+00 6.137547e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 548 594 + CA_Lyso_70 NH2_Lyso_76 1 0.000000e+00 2.019802e-06 ; 0.335307 -2.019802e-06 0.000000e+00 6.137547e-03 0.001571 0.001145 7.574995e-06 0.542813 True md_ensemble 548 595 CA_Lyso_70 CG_Lyso_104 1 2.135481e-02 3.121913e-04 ; 0.494486 3.651831e-01 5.955735e-03 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 807 CA_Lyso_70 CD1_Lyso_104 1 2.214930e-02 1.468179e-04 ; 0.433414 8.353746e-01 1.401559e-01 3.226050e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 808 CA_Lyso_70 CD2_Lyso_104 1 2.214930e-02 1.468179e-04 ; 0.433414 8.353746e-01 1.401559e-01 3.226050e-03 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 548 809 @@ -36518,12 +40830,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.265986e-05 ; 0.422832 -3.265986e-05 6.172108e-02 7.953210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 558 CB_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.265986e-05 ; 0.422832 -3.265986e-05 6.172108e-02 7.953210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 559 CB_Lyso_70 C_Lyso_71 1 0.000000e+00 9.786417e-05 ; 0.463325 -9.786417e-05 3.243744e-02 7.293112e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 560 - CB_Lyso_70 N_Lyso_73 1 0.000000e+00 2.612501e-06 ; 0.342574 -2.612501e-06 2.987450e-04 9.065362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 570 + CB_Lyso_70 O_Lyso_71 1 0.000000e+00 2.031081e-06 ; 0.335462 -2.031081e-06 0.000000e+00 3.187102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 561 + CB_Lyso_70 N_Lyso_72 1 0.000000e+00 3.559551e-06 ; 0.351520 -3.559551e-06 0.000000e+00 1.462968e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 562 + CB_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.912268e-05 ; 0.418812 -2.912268e-05 0.000000e+00 1.969312e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 563 + CB_Lyso_70 CB_Lyso_72 1 0.000000e+00 1.382528e-05 ; 0.393601 -1.382528e-05 0.000000e+00 9.229676e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 549 564 + CB_Lyso_70 CG_Lyso_72 1 0.000000e+00 5.444163e-06 ; 0.364190 -5.444163e-06 0.000000e+00 4.862963e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 565 + CB_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.862913e-06 ; 0.345197 -2.862913e-06 0.000000e+00 3.132137e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 549 566 + CB_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.862913e-06 ; 0.345197 -2.862913e-06 0.000000e+00 3.132137e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 549 567 + CB_Lyso_70 C_Lyso_72 1 0.000000e+00 3.986924e-06 ; 0.354857 -3.986924e-06 0.000000e+00 3.535773e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 568 + CB_Lyso_70 O_Lyso_72 1 0.000000e+00 2.853366e-06 ; 0.345101 -2.853366e-06 0.000000e+00 4.665108e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 569 + CB_Lyso_70 N_Lyso_73 1 0.000000e+00 1.728430e-06 ; 0.330982 -1.728430e-06 2.987450e-04 9.065362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 549 570 CB_Lyso_70 CA_Lyso_73 1 1.059714e-02 2.299761e-04 ; 0.528140 1.220773e-01 2.340058e-01 2.233727e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 571 CB_Lyso_70 CB_Lyso_73 1 7.467802e-03 7.455621e-05 ; 0.464033 1.870001e-01 6.173745e-01 1.689641e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 572 - CB_Lyso_70 CB_Lyso_74 1 0.000000e+00 1.407543e-05 ; 0.394190 -1.407543e-05 6.699525e-04 2.860152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 577 - CB_Lyso_70 CA_Lyso_104 1 0.000000e+00 3.617505e-05 ; 0.426449 -3.617505e-05 4.525975e-04 0.000000e+00 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 549 805 - CB_Lyso_70 CB_Lyso_104 1 0.000000e+00 1.853164e-05 ; 0.403329 -1.853164e-05 2.949500e-04 0.000000e+00 0.001571 0.001145 1.543890e-05 0.575996 True md_ensemble 549 806 + CB_Lyso_70 C_Lyso_73 1 0.000000e+00 6.441701e-06 ; 0.369332 -6.441701e-06 0.000000e+00 1.610500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 549 573 + CB_Lyso_70 O_Lyso_73 1 0.000000e+00 2.064298e-06 ; 0.335916 -2.064298e-06 0.000000e+00 1.687322e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 549 574 + CB_Lyso_70 CA_Lyso_74 1 0.000000e+00 3.324371e-05 ; 0.423457 -3.324371e-05 0.000000e+00 1.933535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 549 576 + CB_Lyso_70 CB_Lyso_74 1 0.000000e+00 1.272702e-05 ; 0.390895 -1.272702e-05 6.699525e-04 2.860152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 549 577 CB_Lyso_70 CG_Lyso_104 1 2.895871e-02 2.599426e-04 ; 0.455879 8.065310e-01 4.368151e-02 4.743000e-04 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 807 CB_Lyso_70 CD1_Lyso_104 1 9.757333e-03 3.284080e-05 ; 0.387121 7.247505e-01 2.589646e-01 9.822082e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 808 CB_Lyso_70 CD2_Lyso_104 1 9.757333e-03 3.284080e-05 ; 0.387121 7.247505e-01 2.589646e-01 9.822082e-03 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 809 @@ -36532,9 +40854,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_70 CZ_Lyso_104 1 2.199643e-03 2.969612e-06 ; 0.332449 4.073285e-01 9.837689e-01 1.563989e-01 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 549 812 CG_Lyso_70 O_Lyso_70 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.468480e-01 6.058766e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 554 CG_Lyso_70 N_Lyso_71 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 5.387649e-01 7.786662e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 550 555 - CG_Lyso_70 CA_Lyso_71 1 0.000000e+00 1.639061e-05 ; 0.399224 -1.639061e-05 6.323475e-04 3.192062e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 556 - CG_Lyso_70 CA_Lyso_73 1 0.000000e+00 1.712768e-05 ; 0.400690 -1.712768e-05 6.492175e-04 5.008270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 571 + CG_Lyso_70 CA_Lyso_71 1 0.000000e+00 1.474763e-05 ; 0.395725 -1.474763e-05 6.323475e-04 3.192062e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 556 + CG_Lyso_70 CB_Lyso_71 1 0.000000e+00 9.645723e-06 ; 0.381969 -9.645723e-06 0.000000e+00 8.447628e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 557 + CG_Lyso_70 CG1_Lyso_71 1 0.000000e+00 3.305278e-06 ; 0.349355 -3.305278e-06 0.000000e+00 1.507831e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 558 + CG_Lyso_70 CG2_Lyso_71 1 0.000000e+00 3.305278e-06 ; 0.349355 -3.305278e-06 0.000000e+00 1.507831e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 559 + CG_Lyso_70 C_Lyso_71 1 0.000000e+00 2.020580e-06 ; 0.335318 -2.020580e-06 0.000000e+00 1.157404e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 560 + CG_Lyso_70 O_Lyso_71 1 0.000000e+00 7.180361e-07 ; 0.307618 -7.180361e-07 0.000000e+00 8.870466e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 561 + CG_Lyso_70 N_Lyso_72 1 0.000000e+00 9.050177e-07 ; 0.313609 -9.050177e-07 0.000000e+00 1.845449e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 550 562 + CG_Lyso_70 CA_Lyso_72 1 0.000000e+00 8.212111e-06 ; 0.376881 -8.212111e-06 0.000000e+00 3.407712e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 563 + CG_Lyso_70 CB_Lyso_72 1 0.000000e+00 4.545300e-06 ; 0.358754 -4.545300e-06 0.000000e+00 2.124456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 550 564 + CG_Lyso_70 CG_Lyso_72 1 0.000000e+00 9.438412e-07 ; 0.314708 -9.438412e-07 0.000000e+00 8.497502e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 565 + CG_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.999480e-07 ; 0.286036 -2.999480e-07 0.000000e+00 7.315590e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 550 566 + CG_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.999480e-07 ; 0.286036 -2.999480e-07 0.000000e+00 7.315590e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 550 567 + CG_Lyso_70 C_Lyso_72 1 0.000000e+00 2.925583e-06 ; 0.345821 -2.925583e-06 0.000000e+00 3.282447e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 550 568 + CG_Lyso_70 O_Lyso_72 1 0.000000e+00 4.137623e-07 ; 0.293807 -4.137623e-07 0.000000e+00 8.117065e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 550 569 + CG_Lyso_70 CA_Lyso_73 1 0.000000e+00 1.553722e-05 ; 0.397449 -1.553722e-05 6.492175e-04 5.008270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 550 571 CG_Lyso_70 CB_Lyso_73 1 0.000000e+00 2.361437e-05 ; 0.411558 -2.361437e-05 1.509054e-02 6.357815e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 572 + CG_Lyso_70 CB_Lyso_74 1 0.000000e+00 4.807368e-06 ; 0.360434 -4.807368e-06 0.000000e+00 1.612422e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 550 577 CG_Lyso_70 CD1_Lyso_104 1 6.341297e-03 4.200876e-05 ; 0.433371 2.393075e-01 3.373867e-03 1.407050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 808 CG_Lyso_70 CD2_Lyso_104 1 6.341297e-03 4.200876e-05 ; 0.433371 2.393075e-01 3.373867e-03 1.407050e-04 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 809 CG_Lyso_70 CE1_Lyso_104 1 9.783053e-03 4.356797e-05 ; 0.405616 5.491885e-01 9.239627e-02 7.741880e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 550 810 @@ -36544,11 +40880,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 552 OD1_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 5.244341e-01 4.968498e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 553 OD1_Lyso_70 O_Lyso_70 1 0.000000e+00 3.135324e-05 ; 0.421396 -3.135324e-05 1.395648e-01 3.621716e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 554 - OD1_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 561 - OD1_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 566 - OD1_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 551 567 - OD1_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 569 - OD1_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.209287e-06 ; 0.356465 -4.209287e-06 5.000425e-04 2.599347e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 571 + OD1_Lyso_70 N_Lyso_71 1 0.000000e+00 1.452800e-06 ; 0.326225 -1.452800e-06 0.000000e+00 1.611455e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 551 555 + OD1_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.289435e-06 ; 0.349215 -3.289435e-06 0.000000e+00 1.224024e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 556 + OD1_Lyso_70 CB_Lyso_71 1 0.000000e+00 2.307171e-06 ; 0.339044 -2.307171e-06 0.000000e+00 3.177267e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 557 + OD1_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 558 + OD1_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 559 + OD1_Lyso_70 C_Lyso_71 1 0.000000e+00 4.692782e-07 ; 0.296906 -4.692782e-07 0.000000e+00 4.234016e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 560 + OD1_Lyso_70 O_Lyso_71 1 0.000000e+00 8.302061e-06 ; 0.377224 -8.302061e-06 0.000000e+00 1.271888e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 561 + OD1_Lyso_70 N_Lyso_72 1 0.000000e+00 3.564182e-07 ; 0.290177 -3.564182e-07 0.000000e+00 1.098972e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 551 562 + OD1_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.484529e-06 ; 0.341143 -2.484529e-06 0.000000e+00 2.073397e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 563 + OD1_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.234055e-06 ; 0.338136 -2.234055e-06 0.000000e+00 1.288833e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 551 564 + OD1_Lyso_70 CG_Lyso_72 1 0.000000e+00 2.801441e-07 ; 0.284412 -2.801441e-07 0.000000e+00 6.231105e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 565 + OD1_Lyso_70 OD1_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 551 566 + OD1_Lyso_70 OD2_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 551 567 + OD1_Lyso_70 C_Lyso_72 1 0.000000e+00 7.246831e-07 ; 0.307855 -7.246831e-07 0.000000e+00 2.473322e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 551 568 + OD1_Lyso_70 O_Lyso_72 1 0.000000e+00 7.076168e-06 ; 0.372234 -7.076168e-06 0.000000e+00 1.464359e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 551 569 + OD1_Lyso_70 CA_Lyso_73 1 0.000000e+00 3.553067e-06 ; 0.351466 -3.553067e-06 6.577750e-05 2.088920e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 551 571 OD1_Lyso_70 CB_Lyso_73 1 9.951881e-04 3.044114e-06 ; 0.381001 8.133725e-02 1.367638e-02 2.859157e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 551 572 OD1_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 574 OD1_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 579 @@ -36587,8 +40934,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 788 OD1_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 796 OD1_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 551 803 - OD1_Lyso_70 CD1_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 808 - OD1_Lyso_70 CD2_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 809 OD1_Lyso_70 CE1_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 810 OD1_Lyso_70 CE2_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 811 OD1_Lyso_70 CZ_Lyso_104 1 5.223202e-03 9.239006e-06 ; 0.347761 7.382244e-01 6.611126e-02 2.359500e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 551 812 @@ -36671,11 +41016,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_70 OD2_Lyso_70 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 552 OD2_Lyso_70 C_Lyso_70 1 0.000000e+00 1.338803e-05 ; 0.392548 -1.338803e-05 1.551528e-01 5.025218e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 553 OD2_Lyso_70 O_Lyso_70 1 0.000000e+00 3.135324e-05 ; 0.421396 -3.135324e-05 1.395648e-01 3.621716e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 554 - OD2_Lyso_70 O_Lyso_71 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 561 - OD2_Lyso_70 OD1_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 566 - OD2_Lyso_70 OD2_Lyso_72 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 552 567 - OD2_Lyso_70 O_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 569 - OD2_Lyso_70 CA_Lyso_73 1 0.000000e+00 4.209287e-06 ; 0.356465 -4.209287e-06 5.000425e-04 2.599347e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 571 + OD2_Lyso_70 N_Lyso_71 1 0.000000e+00 1.452800e-06 ; 0.326225 -1.452800e-06 0.000000e+00 1.611455e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 552 555 + OD2_Lyso_70 CA_Lyso_71 1 0.000000e+00 3.289435e-06 ; 0.349215 -3.289435e-06 0.000000e+00 1.224024e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 556 + OD2_Lyso_70 CB_Lyso_71 1 0.000000e+00 2.307171e-06 ; 0.339044 -2.307171e-06 0.000000e+00 3.177267e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 557 + OD2_Lyso_70 CG1_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 558 + OD2_Lyso_70 CG2_Lyso_71 1 0.000000e+00 1.776654e-06 ; 0.331742 -1.776654e-06 0.000000e+00 1.973519e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 559 + OD2_Lyso_70 C_Lyso_71 1 0.000000e+00 4.692782e-07 ; 0.296906 -4.692782e-07 0.000000e+00 4.234016e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 560 + OD2_Lyso_70 O_Lyso_71 1 0.000000e+00 8.302061e-06 ; 0.377224 -8.302061e-06 0.000000e+00 1.271888e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 561 + OD2_Lyso_70 N_Lyso_72 1 0.000000e+00 3.564182e-07 ; 0.290177 -3.564182e-07 0.000000e+00 1.098972e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 552 562 + OD2_Lyso_70 CA_Lyso_72 1 0.000000e+00 2.484529e-06 ; 0.341143 -2.484529e-06 0.000000e+00 2.073397e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 563 + OD2_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.234055e-06 ; 0.338136 -2.234055e-06 0.000000e+00 1.288833e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 552 564 + OD2_Lyso_70 CG_Lyso_72 1 0.000000e+00 2.801441e-07 ; 0.284412 -2.801441e-07 0.000000e+00 6.231105e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 565 + OD2_Lyso_70 OD1_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 552 566 + OD2_Lyso_70 OD2_Lyso_72 1 0.000000e+00 3.649779e-06 ; 0.352254 -3.649779e-06 0.000000e+00 2.433996e-02 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 552 567 + OD2_Lyso_70 C_Lyso_72 1 0.000000e+00 7.246831e-07 ; 0.307855 -7.246831e-07 0.000000e+00 2.473322e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 552 568 + OD2_Lyso_70 O_Lyso_72 1 0.000000e+00 7.076168e-06 ; 0.372234 -7.076168e-06 0.000000e+00 1.464359e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 552 569 + OD2_Lyso_70 CA_Lyso_73 1 0.000000e+00 3.553067e-06 ; 0.351466 -3.553067e-06 6.577750e-05 2.088920e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 552 571 OD2_Lyso_70 CB_Lyso_73 1 9.951881e-04 3.044114e-06 ; 0.381001 8.133725e-02 1.367638e-02 2.859157e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 552 572 OD2_Lyso_70 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 574 OD2_Lyso_70 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 579 @@ -36714,8 +41070,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_70 O_Lyso_101 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 788 OD2_Lyso_70 O_Lyso_102 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 796 OD2_Lyso_70 O_Lyso_103 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 552 803 - OD2_Lyso_70 CD1_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 808 - OD2_Lyso_70 CD2_Lyso_104 1 0.000000e+00 7.513104e-07 ; 0.308782 -7.513104e-07 5.000750e-04 0.000000e+00 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 809 OD2_Lyso_70 CE1_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 810 OD2_Lyso_70 CE2_Lyso_104 1 7.299485e-04 5.966095e-07 ; 0.305773 2.232720e-01 4.785522e-03 1.746442e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 811 OD2_Lyso_70 CZ_Lyso_104 1 5.223202e-03 9.239006e-06 ; 0.347761 7.382244e-01 6.611126e-02 2.359500e-03 0.001571 0.001145 6.694014e-07 0.443447 True md_ensemble 552 812 @@ -36801,7 +41155,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_70 N_Lyso_72 1 0.000000e+00 1.156867e-06 ; 0.320091 -1.156867e-06 1.000000e+00 9.830820e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 562 C_Lyso_70 CA_Lyso_72 1 0.000000e+00 4.241684e-06 ; 0.356693 -4.241684e-06 1.000000e+00 8.791340e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 563 C_Lyso_70 CB_Lyso_72 1 2.748294e-03 2.637933e-05 ; 0.460999 7.158182e-02 5.678306e-01 1.432226e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 553 564 + C_Lyso_70 CG_Lyso_72 1 0.000000e+00 1.712036e-06 ; 0.330719 -1.712036e-06 0.000000e+00 6.194284e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 553 565 + C_Lyso_70 OD1_Lyso_72 1 0.000000e+00 4.295523e-07 ; 0.294726 -4.295523e-07 0.000000e+00 3.515150e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 553 566 + C_Lyso_70 OD2_Lyso_72 1 0.000000e+00 4.295523e-07 ; 0.294726 -4.295523e-07 0.000000e+00 3.515150e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 553 567 C_Lyso_70 C_Lyso_72 1 2.897023e-03 1.277060e-05 ; 0.404927 1.642981e-01 9.929080e-01 4.206047e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 553 568 + C_Lyso_70 O_Lyso_72 1 0.000000e+00 5.415910e-07 ; 0.300473 -5.415910e-07 0.000000e+00 3.637888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 553 569 C_Lyso_70 N_Lyso_73 1 1.364316e-03 1.990048e-06 ; 0.336763 2.338335e-01 9.999934e-01 1.111366e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 570 C_Lyso_70 CA_Lyso_73 1 3.429117e-03 1.318984e-05 ; 0.395831 2.228770e-01 9.999786e-01 1.372190e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 571 C_Lyso_70 CB_Lyso_73 1 2.547719e-03 6.854750e-06 ; 0.372941 2.367290e-01 9.998786e-01 1.051016e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 553 572 @@ -36809,8 +41167,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_70 N_Lyso_74 1 2.921624e-03 6.276406e-06 ; 0.359209 3.399990e-01 9.999814e-01 7.493500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 553 575 C_Lyso_70 CA_Lyso_74 1 1.008064e-02 7.472334e-05 ; 0.441565 3.399853e-01 9.997163e-01 4.138125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 553 576 C_Lyso_70 CB_Lyso_74 1 5.576188e-03 2.287769e-05 ; 0.400110 3.397838e-01 9.958486e-01 1.005627e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 553 577 - C_Lyso_70 CA_Lyso_104 1 0.000000e+00 1.983181e-05 ; 0.405615 -1.983181e-05 3.397250e-05 0.000000e+00 0.001571 0.001145 1.305186e-05 0.567990 True md_ensemble 553 805 - C_Lyso_70 CB_Lyso_104 1 0.000000e+00 6.858590e-06 ; 0.371267 -6.858590e-06 6.535925e-04 0.000000e+00 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 553 806 C_Lyso_70 CG_Lyso_104 1 9.892349e-03 6.538781e-05 ; 0.433211 3.741469e-01 6.201702e-03 2.305000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 807 C_Lyso_70 CD1_Lyso_104 1 6.887679e-03 1.450694e-05 ; 0.358028 8.175417e-01 1.453829e-01 3.626923e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 808 C_Lyso_70 CD2_Lyso_104 1 6.887679e-03 1.450694e-05 ; 0.358028 8.175417e-01 1.453829e-01 3.626923e-03 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 553 809 @@ -36825,9 +41181,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 O_Lyso_71 1 0.000000e+00 1.713788e-06 ; 0.330747 -1.713788e-06 9.999900e-01 9.453823e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 554 561 O_Lyso_70 N_Lyso_72 1 0.000000e+00 2.260350e-06 ; 0.338466 -2.260350e-06 9.996662e-01 7.884404e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 562 O_Lyso_70 CA_Lyso_72 1 0.000000e+00 5.051639e-06 ; 0.361926 -5.051639e-06 9.990069e-01 6.031312e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 554 563 - O_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.396514e-06 ; 0.340120 -2.396514e-06 4.520725e-04 1.554663e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 554 564 - O_Lyso_70 OD1_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 566 - O_Lyso_70 OD2_Lyso_72 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 567 + O_Lyso_70 CB_Lyso_72 1 0.000000e+00 2.039389e-06 ; 0.335577 -2.039389e-06 4.520725e-04 1.554663e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 554 564 + O_Lyso_70 CG_Lyso_72 1 0.000000e+00 7.924634e-07 ; 0.310157 -7.924634e-07 0.000000e+00 1.427941e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 565 + O_Lyso_70 OD1_Lyso_72 1 0.000000e+00 8.169462e-06 ; 0.376718 -8.169462e-06 0.000000e+00 2.749499e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 554 566 + O_Lyso_70 OD2_Lyso_72 1 0.000000e+00 8.169462e-06 ; 0.376718 -8.169462e-06 0.000000e+00 2.749499e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 554 567 O_Lyso_70 C_Lyso_72 1 1.752201e-03 4.096888e-06 ; 0.364316 1.873500e-01 9.048817e-01 2.459875e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 568 O_Lyso_70 O_Lyso_72 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 3.222438e-01 8.692715e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 554 569 O_Lyso_70 N_Lyso_73 1 5.160993e-04 2.838537e-07 ; 0.286238 2.345913e-01 9.999452e-01 1.095225e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 570 @@ -36838,7 +41195,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 N_Lyso_74 1 3.691122e-04 1.001793e-07 ; 0.254450 3.400000e-01 9.999995e-01 3.480150e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 554 575 O_Lyso_70 CA_Lyso_74 1 1.988066e-03 2.906185e-06 ; 0.336885 3.399994e-01 9.999877e-01 9.692300e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 554 576 O_Lyso_70 CB_Lyso_74 1 1.031177e-03 7.874462e-07 ; 0.302330 3.375866e-01 9.999795e-01 1.509347e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 554 577 - O_Lyso_70 C_Lyso_74 1 0.000000e+00 1.362448e-06 ; 0.324484 -1.362448e-06 2.082750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 554 578 O_Lyso_70 O_Lyso_74 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 579 O_Lyso_70 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 586 O_Lyso_70 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 554 597 @@ -36961,14 +41317,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_70 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 554 1284 N_Lyso_71 CA_Lyso_72 1 0.000000e+00 3.825937e-06 ; 0.353640 -3.825937e-06 9.999938e-01 9.999683e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 563 N_Lyso_71 CB_Lyso_72 1 0.000000e+00 5.637128e-06 ; 0.365248 -5.637128e-06 5.572179e-01 1.508831e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 555 564 + N_Lyso_71 CG_Lyso_72 1 0.000000e+00 7.681391e-07 ; 0.309352 -7.681391e-07 0.000000e+00 2.525639e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 555 565 + N_Lyso_71 OD1_Lyso_72 1 0.000000e+00 1.869077e-07 ; 0.274981 -1.869077e-07 0.000000e+00 1.407307e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 555 566 + N_Lyso_71 OD2_Lyso_72 1 0.000000e+00 1.869077e-07 ; 0.274981 -1.869077e-07 0.000000e+00 1.407307e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 555 567 N_Lyso_71 C_Lyso_72 1 2.681795e-03 1.313404e-05 ; 0.412093 1.368966e-01 4.716060e-01 3.384840e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 555 568 + N_Lyso_71 O_Lyso_72 1 0.000000e+00 2.089811e-07 ; 0.277551 -2.089811e-07 0.000000e+00 1.421525e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 555 569 N_Lyso_71 N_Lyso_73 1 3.094214e-03 9.440009e-06 ; 0.380835 2.535527e-01 7.847140e-01 5.967315e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 555 570 N_Lyso_71 CA_Lyso_73 1 1.157611e-02 1.146541e-04 ; 0.463416 2.921972e-01 7.828946e-01 2.830217e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 571 N_Lyso_71 CB_Lyso_73 1 4.842479e-03 3.403638e-05 ; 0.437669 1.722393e-01 3.963040e-02 8.670375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 555 572 N_Lyso_71 N_Lyso_74 1 3.190629e-03 1.233995e-05 ; 0.396192 2.062429e-01 7.624231e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 555 575 N_Lyso_71 CA_Lyso_74 1 1.255602e-02 1.387831e-04 ; 0.471970 2.839931e-01 3.403707e-01 4.412750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 555 576 N_Lyso_71 CB_Lyso_74 1 7.098397e-03 3.975592e-05 ; 0.421412 3.168537e-01 6.405708e-01 3.575275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 555 577 - N_Lyso_71 CG2_Lyso_100 1 0.000000e+00 4.014308e-06 ; 0.355059 -4.014308e-06 4.962250e-05 0.000000e+00 0.001571 0.001145 2.742926e-06 0.498753 True md_ensemble 555 777 N_Lyso_71 CD1_Lyso_104 1 8.896344e-03 1.986047e-05 ; 0.361518 9.962619e-01 1.028745e-01 6.560075e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 808 N_Lyso_71 CD2_Lyso_104 1 8.896344e-03 1.986047e-05 ; 0.361518 9.962619e-01 1.028745e-01 6.560075e-04 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 809 N_Lyso_71 CE1_Lyso_104 1 5.412572e-03 9.766131e-06 ; 0.348915 7.499370e-01 5.097097e-01 1.725449e-02 0.001571 0.001145 1.508149e-06 0.474502 True md_ensemble 555 810 @@ -36984,6 +41343,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.147818e-05 ; 0.408319 -2.147818e-05 1.000000e+00 4.888605e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 571 CA_Lyso_71 CB_Lyso_73 1 6.665799e-03 1.220195e-04 ; 0.513369 9.103647e-02 6.880177e-01 1.193467e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 572 CA_Lyso_71 C_Lyso_73 1 9.589801e-03 1.158145e-04 ; 0.478989 1.985163e-01 9.351878e-01 2.050706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 556 573 + CA_Lyso_71 O_Lyso_73 1 0.000000e+00 2.302093e-06 ; 0.338982 -2.302093e-06 0.000000e+00 2.758547e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 556 574 CA_Lyso_71 N_Lyso_74 1 4.304098e-03 1.599428e-05 ; 0.393563 2.895608e-01 1.000000e+00 3.803195e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 556 575 CA_Lyso_71 CA_Lyso_74 1 6.516003e-03 4.746149e-05 ; 0.440278 2.236460e-01 1.000000e+00 1.352061e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 576 CA_Lyso_71 CB_Lyso_74 1 2.603460e-03 7.271919e-06 ; 0.375275 2.330198e-01 9.999788e-01 1.128889e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 577 @@ -36993,7 +41353,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_71 CB_Lyso_75 1 2.681608e-02 5.310359e-04 ; 0.520141 3.385374e-01 9.722482e-01 7.971775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 556 582 CA_Lyso_71 CG1_Lyso_75 1 1.471572e-02 1.653215e-04 ; 0.473251 3.274716e-01 9.310916e-01 1.707347e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 583 CA_Lyso_71 CG2_Lyso_75 1 1.471572e-02 1.653215e-04 ; 0.473251 3.274716e-01 9.310916e-01 1.707347e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 556 584 - CA_Lyso_71 CA_Lyso_100 1 0.000000e+00 8.262175e-05 ; 0.456833 -8.262175e-05 1.964550e-04 0.000000e+00 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 556 774 CA_Lyso_71 CB_Lyso_100 1 1.043110e-01 2.968269e-03 ; 0.552538 9.164250e-01 4.884652e-01 7.797865e-03 0.001571 0.001145 6.555574e-05 0.649759 True md_ensemble 556 775 CA_Lyso_71 CG1_Lyso_100 1 8.384782e-02 1.688334e-03 ; 0.521588 1.041034e+00 2.392822e-01 2.176345e-03 0.001571 0.001145 3.181365e-05 0.611767 True md_ensemble 556 776 CA_Lyso_71 CG2_Lyso_100 1 1.550844e-02 1.299548e-04 ; 0.450682 4.626836e-01 9.748846e-01 1.207140e-01 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 556 777 @@ -37012,12 +41371,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_71 OD1_Lyso_72 1 0.000000e+00 1.098041e-05 ; 0.386116 -1.098041e-05 8.508616e-02 4.152443e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 557 566 CB_Lyso_71 OD2_Lyso_72 1 0.000000e+00 1.098041e-05 ; 0.386116 -1.098041e-05 8.508616e-02 4.152443e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 557 567 CB_Lyso_71 C_Lyso_72 1 0.000000e+00 4.641602e-05 ; 0.435401 -4.641602e-05 7.813991e-01 8.597589e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 568 + CB_Lyso_71 O_Lyso_72 1 0.000000e+00 4.665908e-06 ; 0.359538 -4.665908e-06 0.000000e+00 4.871032e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 557 569 CB_Lyso_71 N_Lyso_73 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 5.565717e-03 1.920353e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 557 570 CB_Lyso_71 CA_Lyso_73 1 0.000000e+00 5.411625e-05 ; 0.441005 -5.411625e-05 3.877530e-03 2.999662e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 571 + CB_Lyso_71 CB_Lyso_73 1 0.000000e+00 2.192493e-05 ; 0.409020 -2.192493e-05 0.000000e+00 1.362960e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 572 + CB_Lyso_71 C_Lyso_73 1 0.000000e+00 8.338623e-06 ; 0.377362 -8.338623e-06 0.000000e+00 4.181399e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 573 + CB_Lyso_71 O_Lyso_73 1 0.000000e+00 5.069133e-06 ; 0.362030 -5.069133e-06 0.000000e+00 4.715451e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 557 574 CB_Lyso_71 N_Lyso_74 1 0.000000e+00 2.140859e-05 ; 0.408209 -2.140859e-05 1.032460e-02 7.243362e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 557 575 CB_Lyso_71 CA_Lyso_74 1 1.983066e-02 5.499926e-04 ; 0.550178 1.787548e-01 7.904338e-01 2.535228e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 576 CB_Lyso_71 CB_Lyso_74 1 9.403656e-03 1.071214e-04 ; 0.474347 2.063751e-01 9.301113e-01 1.753330e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 577 - CB_Lyso_71 C_Lyso_74 1 0.000000e+00 2.366419e-05 ; 0.411631 -2.366419e-05 7.052500e-06 8.864675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 557 578 CB_Lyso_71 CA_Lyso_75 1 1.917216e-02 6.676876e-04 ; 0.571457 1.376287e-01 2.036051e-02 1.350593e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 581 CB_Lyso_71 CB_Lyso_75 1 3.025621e-02 8.516991e-04 ; 0.551542 2.687094e-01 6.366094e-01 3.616400e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 557 582 CB_Lyso_71 CG1_Lyso_75 1 1.348788e-02 1.751007e-04 ; 0.484794 2.597406e-01 7.881124e-01 5.320392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 557 583 @@ -37041,10 +41403,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_71 CG_Lyso_72 1 0.000000e+00 2.179093e-05 ; 0.408811 -2.179093e-05 6.538909e-02 4.054612e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 565 CG1_Lyso_71 OD1_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 558 566 CG1_Lyso_71 OD2_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 558 567 - CG1_Lyso_71 C_Lyso_72 1 0.000000e+00 7.728309e-06 ; 0.374979 -7.728309e-06 4.801250e-05 4.029418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 568 + CG1_Lyso_71 C_Lyso_72 1 0.000000e+00 4.617755e-06 ; 0.359227 -4.617755e-06 0.000000e+00 2.266717e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 568 + CG1_Lyso_71 O_Lyso_72 1 0.000000e+00 2.765792e-06 ; 0.344206 -2.765792e-06 0.000000e+00 1.601992e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 558 569 + CG1_Lyso_71 N_Lyso_73 1 0.000000e+00 3.107851e-06 ; 0.347567 -3.107851e-06 0.000000e+00 6.257311e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 570 + CG1_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.265521e-05 ; 0.410139 -2.265521e-05 0.000000e+00 1.129692e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 571 + CG1_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.186522e-05 ; 0.388618 -1.186522e-05 0.000000e+00 6.365992e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 572 + CG1_Lyso_71 C_Lyso_73 1 0.000000e+00 3.154289e-06 ; 0.347997 -3.154289e-06 0.000000e+00 2.068821e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 558 573 + CG1_Lyso_71 O_Lyso_73 1 0.000000e+00 3.661179e-06 ; 0.352345 -3.661179e-06 0.000000e+00 2.533420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 558 574 + CG1_Lyso_71 N_Lyso_74 1 0.000000e+00 1.532888e-06 ; 0.327687 -1.532888e-06 0.000000e+00 7.913222e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 575 CG1_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.662581e-04 ; 0.484245 -1.662581e-04 3.020226e-02 1.444282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 576 CG1_Lyso_71 CB_Lyso_74 1 3.762299e-03 2.656837e-05 ; 0.438011 1.331931e-01 1.357191e-01 1.046044e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 577 - CG1_Lyso_71 N_Lyso_75 1 0.000000e+00 2.779722e-06 ; 0.344350 -2.779722e-06 1.319815e-03 3.536375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 558 580 CG1_Lyso_71 CA_Lyso_75 1 1.691205e-02 3.305806e-04 ; 0.519015 2.162994e-01 1.060940e-01 1.652277e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 581 CG1_Lyso_71 CB_Lyso_75 1 1.237944e-02 1.432675e-04 ; 0.475599 2.674205e-01 7.268716e-01 4.232840e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 558 582 CG1_Lyso_71 CG1_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 558 583 @@ -37054,7 +41422,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_71 CG1_Lyso_100 1 1.930356e-02 1.235562e-04 ; 0.430895 7.539634e-01 5.522849e-01 1.835895e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 558 776 CG1_Lyso_71 CG2_Lyso_100 1 8.777365e-03 2.037918e-05 ; 0.363890 9.451084e-01 8.568548e-01 1.201736e-02 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 558 777 CG1_Lyso_71 CD_Lyso_100 1 5.196703e-03 1.858889e-05 ; 0.391070 3.631970e-01 5.832996e-01 1.131780e-01 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 558 778 - CG1_Lyso_71 CA_Lyso_104 1 0.000000e+00 2.664340e-05 ; 0.415718 -2.664340e-05 4.999500e-04 2.501325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 558 805 CG1_Lyso_71 CB_Lyso_104 1 1.427695e-02 1.239266e-04 ; 0.453337 4.111936e-01 7.330765e-03 2.117075e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 558 806 CG1_Lyso_71 CG_Lyso_104 1 1.398629e-02 8.801782e-05 ; 0.429680 5.556154e-01 1.407087e-02 2.305875e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 558 807 CG1_Lyso_71 CD1_Lyso_104 1 5.750308e-03 1.558757e-05 ; 0.373406 5.303270e-01 3.577634e-02 3.264150e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 558 808 @@ -37069,20 +41436,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_71 CG_Lyso_72 1 0.000000e+00 2.179093e-05 ; 0.408811 -2.179093e-05 6.538909e-02 4.054612e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 565 CG2_Lyso_71 OD1_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 559 566 CG2_Lyso_71 OD2_Lyso_72 1 0.000000e+00 9.893089e-06 ; 0.382776 -9.893089e-06 7.572723e-02 2.112931e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 559 567 - CG2_Lyso_71 C_Lyso_72 1 0.000000e+00 7.728309e-06 ; 0.374979 -7.728309e-06 4.801250e-05 4.029418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 568 + CG2_Lyso_71 C_Lyso_72 1 0.000000e+00 4.617755e-06 ; 0.359227 -4.617755e-06 0.000000e+00 2.266717e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 568 + CG2_Lyso_71 O_Lyso_72 1 0.000000e+00 2.765792e-06 ; 0.344206 -2.765792e-06 0.000000e+00 1.601992e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 559 569 + CG2_Lyso_71 N_Lyso_73 1 0.000000e+00 3.107851e-06 ; 0.347567 -3.107851e-06 0.000000e+00 6.257311e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 570 + CG2_Lyso_71 CA_Lyso_73 1 0.000000e+00 2.265521e-05 ; 0.410139 -2.265521e-05 0.000000e+00 1.129692e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 571 + CG2_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.186522e-05 ; 0.388618 -1.186522e-05 0.000000e+00 6.365992e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 572 + CG2_Lyso_71 C_Lyso_73 1 0.000000e+00 3.154289e-06 ; 0.347997 -3.154289e-06 0.000000e+00 2.068821e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 559 573 + CG2_Lyso_71 O_Lyso_73 1 0.000000e+00 3.661179e-06 ; 0.352345 -3.661179e-06 0.000000e+00 2.533420e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 559 574 + CG2_Lyso_71 N_Lyso_74 1 0.000000e+00 1.532888e-06 ; 0.327687 -1.532888e-06 0.000000e+00 7.913222e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 575 CG2_Lyso_71 CA_Lyso_74 1 0.000000e+00 1.662581e-04 ; 0.484245 -1.662581e-04 3.020226e-02 1.444282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 576 CG2_Lyso_71 CB_Lyso_74 1 3.762299e-03 2.656837e-05 ; 0.438011 1.331931e-01 1.357191e-01 1.046044e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 577 - CG2_Lyso_71 N_Lyso_75 1 0.000000e+00 2.779722e-06 ; 0.344350 -2.779722e-06 1.319815e-03 3.536375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 559 580 CG2_Lyso_71 CA_Lyso_75 1 1.691205e-02 3.305806e-04 ; 0.519015 2.162994e-01 1.060940e-01 1.652277e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 581 CG2_Lyso_71 CB_Lyso_75 1 1.237944e-02 1.432675e-04 ; 0.475599 2.674205e-01 7.268716e-01 4.232840e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 559 582 - CG2_Lyso_71 CG1_Lyso_75 1 2.488236e-03 1.054509e-05 ; 0.402278 1.467819e-01 6.484978e-02 3.848185e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 583 + CG2_Lyso_71 CG1_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 583 CG2_Lyso_71 CG2_Lyso_75 1 3.082695e-03 9.057228e-06 ; 0.378452 2.623045e-01 7.935427e-01 5.099162e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 559 584 CG2_Lyso_71 CA_Lyso_100 1 2.205750e-02 4.527509e-04 ; 0.523260 2.686539e-01 3.851840e-03 7.412500e-06 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 774 CG2_Lyso_71 CB_Lyso_100 1 2.895754e-02 3.358007e-04 ; 0.475759 6.242832e-01 6.952826e-01 4.150624e-02 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 775 CG2_Lyso_71 CG1_Lyso_100 1 1.930356e-02 1.235562e-04 ; 0.430895 7.539634e-01 5.522849e-01 1.835895e-02 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 559 776 CG2_Lyso_71 CG2_Lyso_100 1 8.777365e-03 2.037918e-05 ; 0.363890 9.451084e-01 8.568548e-01 1.201736e-02 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 559 777 CG2_Lyso_71 CD_Lyso_100 1 5.196703e-03 1.858889e-05 ; 0.391070 3.631970e-01 5.832996e-01 1.131780e-01 0.001571 0.001145 8.595562e-06 0.548560 True md_ensemble 559 778 - CG2_Lyso_71 CA_Lyso_104 1 0.000000e+00 2.664340e-05 ; 0.415718 -2.664340e-05 4.999500e-04 2.501325e-04 0.001571 0.001145 2.373791e-05 0.597019 True md_ensemble 559 805 CG2_Lyso_71 CB_Lyso_104 1 1.427695e-02 1.239266e-04 ; 0.453337 4.111936e-01 7.330765e-03 2.117075e-04 0.001571 0.001145 1.151981e-05 0.562111 True md_ensemble 559 806 CG2_Lyso_71 CG_Lyso_104 1 1.398629e-02 8.801782e-05 ; 0.429680 5.556154e-01 1.407087e-02 2.305875e-04 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 559 807 CG2_Lyso_71 CD1_Lyso_104 1 5.750308e-03 1.558757e-05 ; 0.373406 5.303270e-01 3.577634e-02 3.264150e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 559 808 @@ -37098,6 +41470,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_71 CA_Lyso_73 1 0.000000e+00 4.468160e-06 ; 0.358243 -4.468160e-06 1.000000e+00 8.946616e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 571 C_Lyso_71 CB_Lyso_73 1 0.000000e+00 1.051532e-05 ; 0.384726 -1.051532e-05 4.148374e-01 2.339254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 572 C_Lyso_71 C_Lyso_73 1 2.763329e-03 1.145330e-05 ; 0.400789 1.666766e-01 9.967197e-01 4.033307e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 560 573 + C_Lyso_71 O_Lyso_73 1 0.000000e+00 5.164208e-07 ; 0.299284 -5.164208e-07 0.000000e+00 3.219555e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 560 574 C_Lyso_71 N_Lyso_74 1 1.336526e-03 1.844865e-06 ; 0.333681 2.420641e-01 9.999923e-01 9.485792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 560 575 C_Lyso_71 CA_Lyso_74 1 3.502782e-03 1.338971e-05 ; 0.395421 2.290842e-01 1.000000e+00 1.217727e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 576 C_Lyso_71 CB_Lyso_74 1 2.671082e-03 7.313145e-06 ; 0.374027 2.438991e-01 9.998367e-01 9.155273e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 577 @@ -37107,11 +41480,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_71 CB_Lyso_75 1 6.526232e-03 3.132159e-05 ; 0.410705 3.399549e-01 9.991328e-01 5.602750e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 560 582 C_Lyso_71 CG1_Lyso_75 1 4.725225e-03 1.650051e-05 ; 0.389504 3.382889e-01 9.676098e-01 9.518250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 583 C_Lyso_71 CG2_Lyso_75 1 4.725225e-03 1.650051e-05 ; 0.389504 3.382889e-01 9.676098e-01 9.518250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 560 584 - C_Lyso_71 CG1_Lyso_100 1 0.000000e+00 8.725096e-06 ; 0.378789 -8.725096e-06 8.884250e-05 2.861250e-05 0.001571 0.001145 6.333961e-06 0.534779 True md_ensemble 560 776 C_Lyso_71 CG2_Lyso_100 1 1.728517e-02 1.419436e-04 ; 0.449166 5.262248e-01 5.134455e-02 4.772127e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 560 777 C_Lyso_71 CD_Lyso_100 1 1.160013e-02 8.928050e-05 ; 0.444340 3.767987e-01 3.222023e-02 5.879355e-03 0.001571 0.001145 4.726116e-06 0.521887 True md_ensemble 560 778 - C_Lyso_71 CD1_Lyso_104 1 0.000000e+00 3.213947e-06 ; 0.348540 -3.213947e-06 2.303675e-04 1.275000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 808 - C_Lyso_71 CD2_Lyso_104 1 0.000000e+00 3.213947e-06 ; 0.348540 -3.213947e-06 2.303675e-04 1.275000e-06 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 809 C_Lyso_71 CE1_Lyso_104 1 4.405523e-03 2.761272e-05 ; 0.429390 1.757219e-01 2.596330e-02 1.174404e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 810 C_Lyso_71 CE2_Lyso_104 1 4.405523e-03 2.761272e-05 ; 0.429390 1.757219e-01 2.596330e-02 1.174404e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 811 C_Lyso_71 CZ_Lyso_104 1 0.000000e+00 4.034038e-05 ; 0.430340 -4.034038e-05 2.178314e-02 5.631401e-02 0.001571 0.001145 2.598570e-06 0.496511 True md_ensemble 560 812 @@ -37138,7 +41508,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 CG1_Lyso_75 1 9.905667e-04 7.277303e-07 ; 0.300387 3.370831e-01 9.759206e-01 1.487375e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 561 583 O_Lyso_71 CG2_Lyso_75 1 9.905667e-04 7.277303e-07 ; 0.300387 3.370831e-01 9.759206e-01 1.487375e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 561 584 O_Lyso_71 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 586 - O_Lyso_71 N_Lyso_76 1 0.000000e+00 8.120241e-07 ; 0.310788 -8.120241e-07 1.056500e-05 6.014225e-04 0.001571 0.001145 4.799381e-07 0.431321 True md_ensemble 561 587 O_Lyso_71 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 597 O_Lyso_71 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 601 O_Lyso_71 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 609 @@ -37168,7 +41537,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 762 O_Lyso_71 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 767 O_Lyso_71 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 772 - O_Lyso_71 CB_Lyso_100 1 0.000000e+00 4.625996e-06 ; 0.359281 -4.625996e-06 5.300700e-04 7.530725e-04 0.001571 0.001145 4.153495e-06 0.516300 True md_ensemble 561 775 O_Lyso_71 CG1_Lyso_100 1 5.683183e-03 3.290107e-05 ; 0.423744 2.454219e-01 4.566520e-03 1.507927e-03 0.001571 0.001145 2.015656e-06 0.486112 True md_ensemble 561 776 O_Lyso_71 CG2_Lyso_100 1 2.721311e-03 9.738804e-06 ; 0.391100 1.901038e-01 9.389251e-02 3.980060e-02 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 561 777 O_Lyso_71 CD_Lyso_100 1 3.688059e-03 1.149684e-05 ; 0.382205 2.957722e-01 1.457150e-01 3.833330e-02 0.001571 0.001145 1.503992e-06 0.474393 True md_ensemble 561 778 @@ -37177,9 +41545,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_71 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 788 O_Lyso_71 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 796 O_Lyso_71 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 803 - O_Lyso_71 CE1_Lyso_104 1 0.000000e+00 5.367264e-07 ; 0.300248 -5.367264e-07 5.696550e-04 1.558277e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 810 - O_Lyso_71 CE2_Lyso_104 1 0.000000e+00 5.367264e-07 ; 0.300248 -5.367264e-07 5.696550e-04 1.558277e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 811 - O_Lyso_71 CZ_Lyso_104 1 0.000000e+00 1.010019e-06 ; 0.316491 -1.010019e-06 2.458250e-05 4.839735e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 812 + O_Lyso_71 CE1_Lyso_104 1 0.000000e+00 3.262787e-07 ; 0.288049 -3.262787e-07 3.579250e-05 1.371323e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 810 + O_Lyso_71 CE2_Lyso_104 1 0.000000e+00 3.262787e-07 ; 0.288049 -3.262787e-07 3.579250e-05 1.371323e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 811 + O_Lyso_71 CZ_Lyso_104 1 0.000000e+00 5.409489e-07 ; 0.300444 -5.409489e-07 2.458250e-05 4.839735e-02 0.001571 0.001145 8.269429e-07 0.451327 True md_ensemble 561 812 O_Lyso_71 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 814 O_Lyso_71 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 820 O_Lyso_71 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 561 823 @@ -37261,6 +41629,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_72 CA_Lyso_73 1 0.000000e+00 3.658251e-06 ; 0.352322 -3.658251e-06 1.000000e+00 9.998939e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 562 571 N_Lyso_72 CB_Lyso_73 1 0.000000e+00 4.010999e-06 ; 0.355035 -4.010999e-06 3.278127e-01 1.515580e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 562 572 N_Lyso_72 C_Lyso_73 1 2.998641e-03 1.499342e-05 ; 0.413520 1.499299e-01 4.109663e-01 2.295337e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 562 573 + N_Lyso_72 O_Lyso_73 1 0.000000e+00 1.808091e-07 ; 0.274222 -1.808091e-07 0.000000e+00 1.045023e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 562 574 N_Lyso_72 N_Lyso_74 1 3.721771e-03 1.178896e-05 ; 0.383225 2.937404e-01 7.900266e-01 2.772435e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 562 575 N_Lyso_72 CA_Lyso_74 1 1.324531e-02 1.374166e-04 ; 0.467014 3.191723e-01 7.070547e-01 1.521035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 562 576 N_Lyso_72 CB_Lyso_74 1 3.686922e-03 2.630028e-05 ; 0.438749 1.292134e-01 1.731660e-02 9.198275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 562 577 @@ -37276,6 +41645,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_72 CA_Lyso_74 1 0.000000e+00 2.742880e-05 ; 0.416726 -2.742880e-05 9.999798e-01 4.408559e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 576 CA_Lyso_72 CB_Lyso_74 1 6.213189e-03 1.182823e-04 ; 0.516735 8.159230e-02 5.835868e-01 1.214062e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 563 577 CA_Lyso_72 C_Lyso_74 1 9.886278e-03 1.310740e-04 ; 0.486498 1.864185e-01 7.723663e-01 2.137612e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 563 578 + CA_Lyso_72 O_Lyso_74 1 0.000000e+00 2.494443e-06 ; 0.341257 -2.494443e-06 0.000000e+00 2.829069e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 563 579 CA_Lyso_72 N_Lyso_75 1 5.674202e-03 2.688164e-05 ; 0.409819 2.994290e-01 9.999090e-01 3.145147e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 563 580 CA_Lyso_72 CA_Lyso_75 1 8.718429e-03 7.946082e-05 ; 0.457038 2.391462e-01 9.999934e-01 1.003366e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 581 CA_Lyso_72 CB_Lyso_75 1 3.706661e-03 1.577756e-05 ; 0.402571 2.177038e-01 9.999551e-01 1.515778e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 563 582 @@ -37294,11 +41664,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.770469e-05 ; 0.417074 -2.770469e-05 1.000000e+00 9.999990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 571 CB_Lyso_72 CB_Lyso_73 1 0.000000e+00 1.483163e-05 ; 0.395912 -1.483163e-05 8.862270e-01 3.842813e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 572 CB_Lyso_72 C_Lyso_73 1 0.000000e+00 8.808797e-05 ; 0.459279 -8.808797e-05 3.616949e-02 5.850427e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 564 573 + CB_Lyso_72 N_Lyso_74 1 0.000000e+00 3.496046e-06 ; 0.350993 -3.496046e-06 0.000000e+00 1.409612e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 564 575 + CB_Lyso_72 CA_Lyso_74 1 0.000000e+00 2.839243e-05 ; 0.417927 -2.839243e-05 0.000000e+00 1.661777e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 576 + CB_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.005354e-05 ; 0.383289 -1.005354e-05 0.000000e+00 8.294134e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 577 + CB_Lyso_72 C_Lyso_74 1 0.000000e+00 3.710727e-06 ; 0.352740 -3.710727e-06 0.000000e+00 2.475902e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 564 578 + CB_Lyso_72 O_Lyso_74 1 0.000000e+00 4.009458e-06 ; 0.355024 -4.009458e-06 0.000000e+00 3.250013e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 564 579 + CB_Lyso_72 N_Lyso_75 1 0.000000e+00 4.216808e-06 ; 0.356518 -4.216808e-06 0.000000e+00 3.772035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 564 580 CB_Lyso_72 CA_Lyso_75 1 0.000000e+00 1.015923e-04 ; 0.464770 -1.015923e-04 3.749778e-02 1.583964e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 581 CB_Lyso_72 CB_Lyso_75 1 1.337480e-02 2.273048e-04 ; 0.507053 1.967460e-01 7.336085e-01 1.664421e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 582 CB_Lyso_72 CG1_Lyso_75 1 0.000000e+00 1.227372e-04 ; 0.472151 -1.227372e-04 2.842009e-02 1.179090e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 583 CB_Lyso_72 CG2_Lyso_75 1 0.000000e+00 1.227372e-04 ; 0.472151 -1.227372e-04 2.842009e-02 1.179090e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 564 584 - CB_Lyso_72 CA_Lyso_76 1 0.000000e+00 6.356598e-05 ; 0.446960 -6.356598e-05 2.102500e-06 1.125265e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 564 588 + CB_Lyso_72 O_Lyso_75 1 0.000000e+00 2.060088e-06 ; 0.335859 -2.060088e-06 0.000000e+00 1.664417e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 564 586 CB_Lyso_72 CB_Lyso_76 1 7.120430e-03 1.172881e-04 ; 0.504419 1.080683e-01 1.152799e-02 1.285118e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 589 CB_Lyso_72 CG_Lyso_76 1 1.238732e-02 1.654352e-04 ; 0.487089 2.318821e-01 2.548338e-01 2.940527e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 590 CB_Lyso_72 CD_Lyso_76 1 8.383695e-03 7.858190e-05 ; 0.459178 2.236086e-01 2.787144e-01 3.771107e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 564 591 @@ -37310,11 +41686,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_72 N_Lyso_73 1 0.000000e+00 4.689781e-06 ; 0.359691 -4.689781e-06 8.480373e-01 7.663224e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 565 570 CG_Lyso_72 CA_Lyso_73 1 0.000000e+00 2.039961e-05 ; 0.406570 -2.039961e-05 5.918554e-01 3.470518e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 571 CG_Lyso_72 CB_Lyso_73 1 0.000000e+00 5.030262e-05 ; 0.438328 -5.030262e-05 5.567885e-03 3.840539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 572 - CG_Lyso_72 CA_Lyso_75 1 0.000000e+00 2.232587e-05 ; 0.409638 -2.232587e-05 2.888750e-05 3.017492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 581 + CG_Lyso_72 C_Lyso_73 1 0.000000e+00 1.947774e-06 ; 0.334294 -1.947774e-06 0.000000e+00 1.008391e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 565 573 + CG_Lyso_72 O_Lyso_73 1 0.000000e+00 7.388168e-07 ; 0.308351 -7.388168e-07 0.000000e+00 7.323501e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 565 574 + CG_Lyso_72 N_Lyso_74 1 0.000000e+00 1.014043e-06 ; 0.316595 -1.014043e-06 0.000000e+00 2.991608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 565 575 + CG_Lyso_72 CA_Lyso_74 1 0.000000e+00 8.873245e-06 ; 0.379321 -8.873245e-06 0.000000e+00 4.196239e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 576 + CG_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.974029e-06 ; 0.354761 -3.974029e-06 0.000000e+00 3.015641e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 577 + CG_Lyso_72 C_Lyso_74 1 0.000000e+00 2.970243e-06 ; 0.346258 -2.970243e-06 0.000000e+00 3.673077e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 565 578 + CG_Lyso_72 O_Lyso_74 1 0.000000e+00 4.192385e-07 ; 0.294129 -4.192385e-07 0.000000e+00 8.390275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 565 579 + CG_Lyso_72 CA_Lyso_75 1 0.000000e+00 1.452646e-05 ; 0.395227 -1.452646e-05 2.888750e-05 3.017492e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 581 CG_Lyso_72 CB_Lyso_75 1 6.363649e-03 8.014958e-05 ; 0.482354 1.263139e-01 7.186746e-02 6.323105e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 582 CG_Lyso_72 CG1_Lyso_75 1 0.000000e+00 2.357966e-05 ; 0.411508 -2.357966e-05 1.846479e-02 8.255010e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 583 CG_Lyso_72 CG2_Lyso_75 1 0.000000e+00 2.357966e-05 ; 0.411508 -2.357966e-05 1.846479e-02 8.255010e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 565 584 - CG_Lyso_72 CA_Lyso_76 1 0.000000e+00 1.501783e-05 ; 0.396324 -1.501783e-05 5.378275e-04 4.109925e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 565 588 CG_Lyso_72 CB_Lyso_76 1 7.538649e-03 7.197665e-05 ; 0.460592 1.973946e-01 6.430593e-02 9.955500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 589 CG_Lyso_72 CG_Lyso_76 1 4.727213e-03 2.086979e-05 ; 0.405028 2.676902e-01 3.459774e-01 2.004327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 590 CG_Lyso_72 CD_Lyso_76 1 2.179351e-03 4.793187e-06 ; 0.360620 2.477251e-01 3.582497e-01 3.047572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 565 591 @@ -37329,14 +41711,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_72 N_Lyso_73 1 0.000000e+00 2.842540e-06 ; 0.344992 -2.842540e-06 2.656929e-01 1.786668e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 566 570 OD1_Lyso_72 CA_Lyso_73 1 0.000000e+00 7.746782e-06 ; 0.375054 -7.746782e-06 2.288382e-01 1.384369e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 571 OD1_Lyso_72 CB_Lyso_73 1 0.000000e+00 7.687846e-07 ; 0.309374 -7.687846e-07 4.542672e-03 1.673748e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 572 - OD1_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 574 - OD1_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 579 - OD1_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.448479e-06 ; 0.358111 -4.448479e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 581 + OD1_Lyso_72 C_Lyso_73 1 0.000000e+00 4.718880e-07 ; 0.297043 -4.718880e-07 0.000000e+00 3.902343e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 566 573 + OD1_Lyso_72 O_Lyso_73 1 0.000000e+00 8.864631e-06 ; 0.379290 -8.864631e-06 0.000000e+00 1.119521e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 574 + OD1_Lyso_72 N_Lyso_74 1 0.000000e+00 6.466313e-07 ; 0.304945 -6.466313e-07 0.000000e+00 1.742338e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 566 575 + OD1_Lyso_72 CA_Lyso_74 1 0.000000e+00 3.302777e-06 ; 0.349333 -3.302777e-06 0.000000e+00 2.527465e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 576 + OD1_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.120102e-06 ; 0.347681 -3.120102e-06 0.000000e+00 2.031682e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 577 + OD1_Lyso_72 C_Lyso_74 1 0.000000e+00 7.355719e-07 ; 0.308237 -7.355719e-07 0.000000e+00 2.751060e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 566 578 + OD1_Lyso_72 O_Lyso_74 1 0.000000e+00 7.105957e-06 ; 0.372365 -7.105957e-06 0.000000e+00 1.882885e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 579 + OD1_Lyso_72 CA_Lyso_75 1 0.000000e+00 3.484319e-06 ; 0.350894 -3.484319e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 581 OD1_Lyso_72 CB_Lyso_75 1 2.223256e-03 1.012285e-05 ; 0.407117 1.220721e-01 3.566622e-02 3.404900e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 582 OD1_Lyso_72 CG1_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 583 OD1_Lyso_72 CG2_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 566 584 - OD1_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 566 586 - OD1_Lyso_72 CA_Lyso_76 1 0.000000e+00 4.303966e-06 ; 0.357127 -4.303966e-06 2.305475e-04 1.801400e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 566 588 + OD1_Lyso_72 O_Lyso_75 1 0.000000e+00 2.441012e-06 ; 0.340641 -2.441012e-06 0.000000e+00 1.490407e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 566 586 OD1_Lyso_72 CB_Lyso_76 1 2.290702e-03 9.747359e-06 ; 0.402550 1.345830e-01 1.920152e-02 7.398350e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 589 OD1_Lyso_72 CG_Lyso_76 1 1.914750e-03 3.446351e-06 ; 0.348772 2.659528e-01 2.405415e-01 1.369697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 590 OD1_Lyso_72 CD_Lyso_76 1 8.669403e-04 7.490732e-07 ; 0.308619 2.508384e-01 2.858417e-01 2.290212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 566 591 @@ -37460,14 +41846,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_72 N_Lyso_73 1 0.000000e+00 2.842540e-06 ; 0.344992 -2.842540e-06 2.656929e-01 1.786668e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 567 570 OD2_Lyso_72 CA_Lyso_73 1 0.000000e+00 7.746782e-06 ; 0.375054 -7.746782e-06 2.288382e-01 1.384369e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 571 OD2_Lyso_72 CB_Lyso_73 1 0.000000e+00 7.687846e-07 ; 0.309374 -7.687846e-07 4.542672e-03 1.673748e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 572 - OD2_Lyso_72 O_Lyso_73 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 574 - OD2_Lyso_72 O_Lyso_74 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 579 - OD2_Lyso_72 CA_Lyso_75 1 0.000000e+00 4.448479e-06 ; 0.358111 -4.448479e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 581 + OD2_Lyso_72 C_Lyso_73 1 0.000000e+00 4.718880e-07 ; 0.297043 -4.718880e-07 0.000000e+00 3.902343e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 567 573 + OD2_Lyso_72 O_Lyso_73 1 0.000000e+00 8.864631e-06 ; 0.379290 -8.864631e-06 0.000000e+00 1.119521e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 574 + OD2_Lyso_72 N_Lyso_74 1 0.000000e+00 6.466313e-07 ; 0.304945 -6.466313e-07 0.000000e+00 1.742338e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 567 575 + OD2_Lyso_72 CA_Lyso_74 1 0.000000e+00 3.302777e-06 ; 0.349333 -3.302777e-06 0.000000e+00 2.527465e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 576 + OD2_Lyso_72 CB_Lyso_74 1 0.000000e+00 3.120102e-06 ; 0.347681 -3.120102e-06 0.000000e+00 2.031682e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 577 + OD2_Lyso_72 C_Lyso_74 1 0.000000e+00 7.355719e-07 ; 0.308237 -7.355719e-07 0.000000e+00 2.751060e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 567 578 + OD2_Lyso_72 O_Lyso_74 1 0.000000e+00 7.105957e-06 ; 0.372365 -7.105957e-06 0.000000e+00 1.882885e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 579 + OD2_Lyso_72 CA_Lyso_75 1 0.000000e+00 3.484319e-06 ; 0.350894 -3.484319e-06 2.207125e-04 1.827355e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 581 OD2_Lyso_72 CB_Lyso_75 1 2.223256e-03 1.012285e-05 ; 0.407117 1.220721e-01 3.566622e-02 3.404900e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 582 OD2_Lyso_72 CG1_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 583 OD2_Lyso_72 CG2_Lyso_75 1 0.000000e+00 8.706691e-07 ; 0.312599 -8.706691e-07 1.064057e-02 3.155240e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 567 584 - OD2_Lyso_72 O_Lyso_75 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 567 586 - OD2_Lyso_72 CA_Lyso_76 1 0.000000e+00 4.303966e-06 ; 0.357127 -4.303966e-06 2.305475e-04 1.801400e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 567 588 + OD2_Lyso_72 O_Lyso_75 1 0.000000e+00 2.441012e-06 ; 0.340641 -2.441012e-06 0.000000e+00 1.490407e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 567 586 OD2_Lyso_72 CB_Lyso_76 1 2.290702e-03 9.747359e-06 ; 0.402550 1.345830e-01 1.920152e-02 7.398350e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 589 OD2_Lyso_72 CG_Lyso_76 1 1.914750e-03 3.446351e-06 ; 0.348772 2.659528e-01 2.405415e-01 1.369697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 590 OD2_Lyso_72 CD_Lyso_76 1 8.669403e-04 7.490732e-07 ; 0.308619 2.508384e-01 2.858417e-01 2.290212e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 567 591 @@ -37590,6 +41980,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_72 CA_Lyso_74 1 0.000000e+00 5.268666e-06 ; 0.363197 -5.268666e-06 9.999958e-01 7.480085e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 576 C_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.147295e-05 ; 0.387531 -1.147295e-05 2.461105e-01 1.668045e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 568 577 C_Lyso_72 C_Lyso_74 1 3.387438e-03 1.601605e-05 ; 0.409682 1.791131e-01 9.736158e-01 3.101307e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 568 578 + C_Lyso_72 O_Lyso_74 1 0.000000e+00 5.107960e-07 ; 0.299011 -5.107960e-07 0.000000e+00 2.635401e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 568 579 C_Lyso_72 N_Lyso_75 1 1.996852e-03 3.601514e-06 ; 0.348891 2.767876e-01 9.997758e-01 4.861790e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 568 580 C_Lyso_72 CA_Lyso_75 1 5.049644e-03 2.370612e-05 ; 0.409198 2.689064e-01 9.999920e-01 5.659182e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 581 C_Lyso_72 CB_Lyso_75 1 3.793739e-03 1.456477e-05 ; 0.395706 2.470424e-01 1.000000e+00 8.619330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 568 582 @@ -37611,7 +42002,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_72 O_Lyso_73 1 0.000000e+00 3.241947e-06 ; 0.348793 -3.241947e-06 9.999837e-01 8.624380e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 569 574 O_Lyso_72 N_Lyso_74 1 0.000000e+00 2.635531e-06 ; 0.342825 -2.635531e-06 9.996739e-01 5.985327e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 575 O_Lyso_72 CA_Lyso_74 1 0.000000e+00 6.027370e-06 ; 0.367291 -6.027370e-06 9.984884e-01 4.647073e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 569 576 - O_Lyso_72 CB_Lyso_74 1 0.000000e+00 2.030001e-06 ; 0.335448 -2.030001e-06 5.262450e-04 1.711488e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 569 577 + O_Lyso_72 CB_Lyso_74 1 0.000000e+00 1.798455e-06 ; 0.332079 -1.798455e-06 5.262450e-04 1.711488e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 569 577 O_Lyso_72 C_Lyso_74 1 1.699266e-03 3.765869e-06 ; 0.361078 1.916891e-01 8.965763e-01 2.242059e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 569 578 O_Lyso_72 O_Lyso_74 1 2.108886e-03 1.332280e-05 ; 0.429956 8.345465e-02 3.875510e-01 7.778587e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 569 579 O_Lyso_72 N_Lyso_75 1 6.162411e-04 3.745105e-07 ; 0.291040 2.534997e-01 9.982183e-01 7.598637e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 580 @@ -37631,7 +42022,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_72 NH1_Lyso_76 1 8.471586e-04 6.329249e-07 ; 0.301230 2.834766e-01 3.370046e-01 3.429100e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 594 O_Lyso_72 NH2_Lyso_76 1 8.471586e-04 6.329249e-07 ; 0.301230 2.834766e-01 3.370046e-01 3.429100e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 595 O_Lyso_72 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 597 - O_Lyso_72 N_Lyso_77 1 0.000000e+00 7.377465e-07 ; 0.308313 -7.377465e-07 4.288750e-05 1.975000e-07 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 569 598 O_Lyso_72 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 601 O_Lyso_72 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 609 O_Lyso_72 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 569 617 @@ -37744,6 +42134,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_73 CA_Lyso_74 1 0.000000e+00 4.914998e-06 ; 0.361100 -4.914998e-06 9.999950e-01 9.999377e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 576 N_Lyso_73 CB_Lyso_74 1 0.000000e+00 4.659334e-06 ; 0.359496 -4.659334e-06 2.627323e-01 2.044158e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 570 577 N_Lyso_73 C_Lyso_74 1 2.299156e-03 1.166158e-05 ; 0.414507 1.133233e-01 3.123748e-01 3.528874e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 570 578 + N_Lyso_73 O_Lyso_74 1 0.000000e+00 2.129820e-07 ; 0.277990 -2.129820e-07 0.000000e+00 1.534777e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 570 579 N_Lyso_73 N_Lyso_75 1 3.318722e-03 1.139333e-05 ; 0.388401 2.416747e-01 5.382756e-01 5.144415e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 570 580 N_Lyso_73 CA_Lyso_75 1 1.213932e-02 1.310993e-04 ; 0.470148 2.810142e-01 4.803753e-01 2.153540e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 581 N_Lyso_73 CB_Lyso_75 1 9.511310e-03 1.027063e-04 ; 0.470139 2.202032e-01 2.216640e-01 3.202310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 570 582 @@ -37767,6 +42158,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_73 CG1_Lyso_75 1 0.000000e+00 2.741377e-04 ; 0.504852 -2.741377e-04 2.060121e-02 1.769336e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 583 CA_Lyso_73 CG2_Lyso_75 1 0.000000e+00 2.741377e-04 ; 0.504852 -2.741377e-04 2.060121e-02 1.769336e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 584 CA_Lyso_73 C_Lyso_75 1 8.654848e-03 1.110142e-04 ; 0.483823 1.686864e-01 8.175456e-01 3.182762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 585 + CA_Lyso_73 O_Lyso_75 1 0.000000e+00 2.797803e-06 ; 0.344536 -2.797803e-06 0.000000e+00 4.200012e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 571 586 CA_Lyso_73 N_Lyso_76 1 4.715284e-03 1.990693e-05 ; 0.402022 2.792232e-01 1.000000e+00 4.640232e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 587 CA_Lyso_73 CA_Lyso_76 1 6.901133e-03 5.300417e-05 ; 0.444186 2.246316e-01 1.000000e+00 1.326661e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 571 588 CA_Lyso_73 CB_Lyso_76 1 2.790790e-03 7.917203e-06 ; 0.376248 2.459363e-01 9.999899e-01 8.804665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 571 589 @@ -37777,14 +42169,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_73 NH1_Lyso_76 1 8.054992e-04 6.716010e-07 ; 0.306790 2.415232e-01 7.486118e-01 7.175525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 594 CA_Lyso_73 NH2_Lyso_76 1 8.054992e-04 6.716010e-07 ; 0.306790 2.415232e-01 7.486118e-01 7.175525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 595 CA_Lyso_73 C_Lyso_76 1 1.697182e-02 2.302650e-04 ; 0.488371 3.127295e-01 5.916990e-01 1.315385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 596 + CA_Lyso_73 O_Lyso_76 1 0.000000e+00 4.385718e-06 ; 0.357687 -4.385718e-06 0.000000e+00 2.077262e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 571 597 CA_Lyso_73 N_Lyso_77 1 1.178941e-02 1.043807e-04 ; 0.454836 3.328922e-01 8.721690e-01 5.796175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 598 CA_Lyso_73 CA_Lyso_77 1 2.432498e-02 5.516268e-04 ; 0.532025 2.681636e-01 3.223907e-01 1.850747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 571 599 - CA_Lyso_73 CZ_Lyso_80 1 0.000000e+00 1.323798e-05 ; 0.392180 -1.323798e-05 1.312540e-03 4.432675e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 571 624 + CA_Lyso_73 CD_Lyso_78 1 0.000000e+00 2.531209e-05 ; 0.413946 -2.531209e-05 0.000000e+00 2.223592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 607 + CA_Lyso_73 CD1_Lyso_79 1 0.000000e+00 2.453914e-05 ; 0.412878 -2.453914e-05 0.000000e+00 1.796942e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 614 + CA_Lyso_73 CD2_Lyso_79 1 0.000000e+00 2.453914e-05 ; 0.412878 -2.453914e-05 0.000000e+00 1.796942e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 571 615 CA_Lyso_73 NH1_Lyso_80 1 3.765761e-03 3.574576e-05 ; 0.460146 9.917928e-02 9.715562e-03 7.175650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 625 CA_Lyso_73 NH2_Lyso_80 1 3.765761e-03 3.574576e-05 ; 0.460146 9.917928e-02 9.715562e-03 7.175650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 571 626 CB_Lyso_73 CA_Lyso_74 1 0.000000e+00 2.510990e-05 ; 0.413670 -2.510990e-05 9.999945e-01 9.999970e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 576 CB_Lyso_73 CB_Lyso_74 1 0.000000e+00 1.468110e-05 ; 0.395576 -1.468110e-05 5.080013e-01 2.684489e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 577 - CB_Lyso_73 C_Lyso_74 1 0.000000e+00 4.871353e-06 ; 0.360831 -4.871353e-06 1.061563e-03 4.863212e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 578 + CB_Lyso_73 C_Lyso_74 1 0.000000e+00 4.650658e-06 ; 0.359440 -4.650658e-06 1.061563e-03 4.863212e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 578 + CB_Lyso_73 O_Lyso_74 1 0.000000e+00 1.485910e-06 ; 0.326838 -1.485910e-06 0.000000e+00 2.296627e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 579 + CB_Lyso_73 N_Lyso_75 1 0.000000e+00 2.472234e-06 ; 0.341002 -2.472234e-06 0.000000e+00 1.322716e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 580 + CB_Lyso_73 CA_Lyso_75 1 0.000000e+00 1.987212e-05 ; 0.405683 -1.987212e-05 0.000000e+00 1.379709e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 581 + CB_Lyso_73 CB_Lyso_75 1 0.000000e+00 2.161029e-05 ; 0.408528 -2.161029e-05 0.000000e+00 1.163806e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 582 + CB_Lyso_73 CG1_Lyso_75 1 0.000000e+00 1.417470e-05 ; 0.394421 -1.417470e-05 0.000000e+00 9.922353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 583 + CB_Lyso_73 CG2_Lyso_75 1 0.000000e+00 1.417470e-05 ; 0.394421 -1.417470e-05 0.000000e+00 9.922353e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 584 + CB_Lyso_73 C_Lyso_75 1 0.000000e+00 2.762671e-06 ; 0.344173 -2.762671e-06 0.000000e+00 2.651557e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 585 + CB_Lyso_73 O_Lyso_75 1 0.000000e+00 2.815567e-06 ; 0.344718 -2.815567e-06 0.000000e+00 4.147151e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 586 + CB_Lyso_73 N_Lyso_76 1 0.000000e+00 3.101525e-06 ; 0.347508 -3.101525e-06 0.000000e+00 3.389207e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 587 CB_Lyso_73 CA_Lyso_76 1 0.000000e+00 1.409251e-04 ; 0.477620 -1.409251e-04 4.133166e-02 1.412645e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 588 CB_Lyso_73 CB_Lyso_76 1 9.100911e-03 1.004203e-04 ; 0.471834 2.061998e-01 5.101610e-01 9.649417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 589 CB_Lyso_73 CG_Lyso_76 1 2.899869e-03 2.353053e-05 ; 0.448273 8.934395e-02 6.032859e-02 1.081131e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 590 @@ -37793,15 +42197,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_73 CZ_Lyso_76 1 2.160447e-03 4.839903e-06 ; 0.361728 2.410963e-01 7.072505e-01 6.835000e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 593 CB_Lyso_73 NH1_Lyso_76 1 8.321792e-04 7.668521e-07 ; 0.311948 2.257678e-01 6.823859e-01 8.857162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 594 CB_Lyso_73 NH2_Lyso_76 1 8.321792e-04 7.668521e-07 ; 0.311948 2.257678e-01 6.823859e-01 8.857162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 595 - CB_Lyso_73 NH1_Lyso_80 1 0.000000e+00 3.281054e-06 ; 0.349141 -3.281054e-06 3.991975e-04 1.174172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 625 - CB_Lyso_73 NH2_Lyso_80 1 0.000000e+00 3.281054e-06 ; 0.349141 -3.281054e-06 3.991975e-04 1.174172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 572 626 + CB_Lyso_73 C_Lyso_76 1 0.000000e+00 5.025640e-06 ; 0.361770 -5.025640e-06 0.000000e+00 2.181250e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 572 596 + CB_Lyso_73 O_Lyso_76 1 0.000000e+00 1.653367e-06 ; 0.329760 -1.653367e-06 0.000000e+00 2.759512e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 572 597 + CB_Lyso_73 CA_Lyso_77 1 0.000000e+00 1.248921e-05 ; 0.390281 -1.248921e-05 0.000000e+00 2.498805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 599 + CB_Lyso_73 CG1_Lyso_78 1 0.000000e+00 1.173321e-05 ; 0.388256 -1.173321e-05 0.000000e+00 1.626537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 572 605 + CB_Lyso_73 CD_Lyso_78 1 0.000000e+00 9.417499e-06 ; 0.381207 -9.417499e-06 0.000000e+00 2.693587e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 607 + CB_Lyso_73 CG_Lyso_79 1 0.000000e+00 2.488608e-05 ; 0.413361 -2.488608e-05 0.000000e+00 1.977252e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 572 613 + CB_Lyso_73 CD1_Lyso_79 1 0.000000e+00 9.188600e-06 ; 0.380427 -9.188600e-06 0.000000e+00 2.262902e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 614 + CB_Lyso_73 CD2_Lyso_79 1 0.000000e+00 9.188600e-06 ; 0.380427 -9.188600e-06 0.000000e+00 2.262902e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 572 615 C_Lyso_73 O_Lyso_74 1 0.000000e+00 4.718337e-06 ; 0.359873 -4.718337e-06 1.000000e+00 8.581857e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 573 579 C_Lyso_73 N_Lyso_75 1 0.000000e+00 1.580149e-06 ; 0.328517 -1.580149e-06 1.000000e+00 9.261456e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 573 580 C_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.316823e-06 ; 0.363472 -5.316823e-06 1.000000e+00 7.502625e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 581 C_Lyso_73 CB_Lyso_75 1 0.000000e+00 2.327840e-05 ; 0.411067 -2.327840e-05 8.858367e-01 2.852495e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 582 - C_Lyso_73 CG1_Lyso_75 1 0.000000e+00 4.513800e-06 ; 0.358546 -4.513800e-06 2.129945e-03 1.759893e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 583 - C_Lyso_73 CG2_Lyso_75 1 0.000000e+00 4.513800e-06 ; 0.358546 -4.513800e-06 2.129945e-03 1.759893e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 584 + C_Lyso_73 CG1_Lyso_75 1 0.000000e+00 4.078347e-06 ; 0.355528 -4.078347e-06 1.790000e-06 1.087149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 583 + C_Lyso_73 CG2_Lyso_75 1 0.000000e+00 4.078347e-06 ; 0.355528 -4.078347e-06 1.790000e-06 1.087149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 573 584 C_Lyso_73 C_Lyso_75 1 2.856241e-03 1.293015e-05 ; 0.406726 1.577343e-01 9.789045e-01 4.704997e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 573 585 + C_Lyso_73 O_Lyso_75 1 0.000000e+00 5.461544e-07 ; 0.300684 -5.461544e-07 0.000000e+00 3.871064e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 573 586 C_Lyso_73 N_Lyso_76 1 1.725508e-03 2.761433e-06 ; 0.342008 2.695500e-01 9.999476e-01 5.589275e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 573 587 C_Lyso_73 CA_Lyso_76 1 4.145416e-03 1.675671e-05 ; 0.399120 2.563820e-01 1.000000e+00 7.201497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 573 588 C_Lyso_73 CB_Lyso_76 1 3.097978e-03 8.358091e-06 ; 0.373111 2.870712e-01 9.990582e-01 3.986065e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 573 589 @@ -37821,6 +42232,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 N_Lyso_75 1 0.000000e+00 2.804465e-06 ; 0.344604 -2.804465e-06 9.992619e-01 5.960991e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 580 O_Lyso_73 CA_Lyso_75 1 0.000000e+00 5.563678e-06 ; 0.364849 -5.563678e-06 9.946064e-01 4.509966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 574 581 O_Lyso_73 CB_Lyso_75 1 0.000000e+00 6.624380e-05 ; 0.448500 -6.624380e-05 2.123325e-02 2.337539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 574 582 + O_Lyso_73 CG1_Lyso_75 1 0.000000e+00 2.889104e-06 ; 0.345459 -2.889104e-06 0.000000e+00 1.195322e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 583 + O_Lyso_73 CG2_Lyso_75 1 0.000000e+00 2.889104e-06 ; 0.345459 -2.889104e-06 0.000000e+00 1.195322e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 584 O_Lyso_73 C_Lyso_75 1 1.619420e-03 3.676882e-06 ; 0.362538 1.783114e-01 8.887156e-01 2.874877e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 585 O_Lyso_73 O_Lyso_75 1 2.054154e-03 1.299915e-05 ; 0.430078 8.115044e-02 4.280268e-01 8.980469e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 574 586 O_Lyso_73 N_Lyso_76 1 6.134048e-04 3.579089e-07 ; 0.289071 2.628221e-01 9.959689e-01 6.336495e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 587 @@ -37836,7 +42249,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 O_Lyso_76 1 5.966862e-03 3.822904e-05 ; 0.430964 2.328298e-01 5.831582e-01 6.607455e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 574 597 O_Lyso_73 N_Lyso_77 1 3.940596e-04 1.141804e-07 ; 0.257240 3.399947e-01 9.998979e-01 8.586875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 574 598 O_Lyso_73 CA_Lyso_77 1 1.904882e-03 2.755508e-06 ; 0.336296 3.292110e-01 9.988964e-01 1.771387e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 574 599 - O_Lyso_73 C_Lyso_77 1 0.000000e+00 1.026550e-06 ; 0.316919 -1.026550e-06 2.970175e-04 2.491325e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 600 O_Lyso_73 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 601 O_Lyso_73 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 609 O_Lyso_73 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 617 @@ -37872,15 +42284,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 785 O_Lyso_73 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 788 O_Lyso_73 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 796 - O_Lyso_73 CG1_Lyso_103 1 0.000000e+00 1.563617e-06 ; 0.328229 -1.563617e-06 1.111690e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 800 - O_Lyso_73 CG2_Lyso_103 1 0.000000e+00 1.563617e-06 ; 0.328229 -1.563617e-06 1.111690e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 574 801 O_Lyso_73 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 803 O_Lyso_73 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 814 O_Lyso_73 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 820 O_Lyso_73 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 823 O_Lyso_73 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 831 O_Lyso_73 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 835 - O_Lyso_73 CD_Lyso_108 1 0.000000e+00 1.073683e-06 ; 0.318107 -1.073683e-06 2.045650e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 574 840 O_Lyso_73 OE1_Lyso_108 1 2.418532e-03 6.391172e-06 ; 0.371825 2.288037e-01 1.176890e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 574 841 O_Lyso_73 OE2_Lyso_108 1 2.418532e-03 6.391172e-06 ; 0.371825 2.288037e-01 1.176890e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 574 842 O_Lyso_73 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 574 844 @@ -37954,25 +42363,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_73 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 574 1284 N_Lyso_74 CA_Lyso_75 1 0.000000e+00 5.004245e-06 ; 0.361641 -5.004245e-06 1.000000e+00 9.998919e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 581 N_Lyso_74 CB_Lyso_75 1 0.000000e+00 1.288193e-05 ; 0.391290 -1.288193e-05 9.641403e-01 3.500953e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 582 - N_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.653830e-06 ; 0.343023 -2.653830e-06 9.393525e-04 1.854242e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 583 - N_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.653830e-06 ; 0.343023 -2.653830e-06 9.393525e-04 1.854242e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 584 + N_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.041140e-06 ; 0.335601 -2.041140e-06 1.133950e-04 9.192674e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 583 + N_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.041140e-06 ; 0.335601 -2.041140e-06 1.133950e-04 9.192674e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 584 N_Lyso_74 C_Lyso_75 1 2.272694e-03 1.120489e-05 ; 0.412551 1.152429e-01 4.398376e-01 4.788621e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 585 + N_Lyso_74 O_Lyso_75 1 0.000000e+00 2.251869e-07 ; 0.279283 -2.251869e-07 0.000000e+00 1.884018e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 575 586 N_Lyso_74 N_Lyso_76 1 3.241110e-03 1.035655e-05 ; 0.383784 2.535785e-01 7.197534e-01 5.470607e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 575 587 N_Lyso_74 CA_Lyso_76 1 1.174013e-02 1.190895e-04 ; 0.465265 2.893423e-01 7.258649e-01 2.772235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 588 N_Lyso_74 CB_Lyso_76 1 6.985429e-03 5.393372e-05 ; 0.444574 2.261860e-01 1.119077e-01 6.558650e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 589 N_Lyso_74 CG_Lyso_76 1 2.318859e-03 1.785463e-05 ; 0.444371 7.529011e-02 8.397475e-03 1.972202e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 590 N_Lyso_74 N_Lyso_77 1 2.678418e-03 1.040810e-05 ; 0.396505 1.723159e-01 3.968883e-02 1.572425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 575 598 N_Lyso_74 CA_Lyso_77 1 2.436007e-03 1.972021e-05 ; 0.448097 7.522907e-02 6.127972e-03 5.214800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 575 599 - N_Lyso_74 CD_Lyso_100 1 0.000000e+00 3.133049e-06 ; 0.347801 -3.133049e-06 5.682050e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 778 - N_Lyso_74 CB_Lyso_103 1 0.000000e+00 8.038935e-06 ; 0.376212 -8.038935e-06 9.651750e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 799 N_Lyso_74 CG1_Lyso_103 1 3.882892e-03 2.321488e-05 ; 0.426025 1.623620e-01 3.277056e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 800 N_Lyso_74 CG2_Lyso_103 1 3.882892e-03 2.321488e-05 ; 0.426025 1.623620e-01 3.277056e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 575 801 - N_Lyso_74 CA_Lyso_104 1 0.000000e+00 8.455232e-06 ; 0.377799 -8.455232e-06 6.736800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 575 805 - N_Lyso_74 CE1_Lyso_104 1 0.000000e+00 1.989002e-06 ; 0.334878 -1.989002e-06 1.789350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 810 - N_Lyso_74 CE2_Lyso_104 1 0.000000e+00 1.989002e-06 ; 0.334878 -1.989002e-06 1.789350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 811 - N_Lyso_74 CZ_Lyso_104 1 0.000000e+00 3.476083e-06 ; 0.350825 -3.476083e-06 2.825000e-07 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 575 812 - N_Lyso_74 OE1_Lyso_108 1 0.000000e+00 3.911961e-07 ; 0.292437 -3.911961e-07 1.377040e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 575 841 - N_Lyso_74 OE2_Lyso_108 1 0.000000e+00 3.911961e-07 ; 0.292437 -3.911961e-07 1.377040e-03 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 575 842 CA_Lyso_74 CB_Lyso_75 1 0.000000e+00 9.214452e-05 ; 0.461005 -9.214452e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 582 CA_Lyso_74 CG1_Lyso_75 1 0.000000e+00 6.792365e-05 ; 0.449437 -6.792365e-05 9.767396e-01 8.555984e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 583 CA_Lyso_74 CG2_Lyso_75 1 0.000000e+00 6.792365e-05 ; 0.449437 -6.792365e-05 9.767396e-01 8.555984e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 584 @@ -37982,22 +42384,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_74 CA_Lyso_76 1 0.000000e+00 2.501856e-05 ; 0.413544 -2.501856e-05 9.999878e-01 5.172370e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 588 CA_Lyso_74 CB_Lyso_76 1 7.043704e-03 1.365362e-04 ; 0.518292 9.084364e-02 8.509672e-01 1.481614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 589 CA_Lyso_74 CG_Lyso_76 1 0.000000e+00 2.207965e-04 ; 0.495830 -2.207965e-04 3.331686e-02 1.675889e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 590 + CA_Lyso_74 CD_Lyso_76 1 0.000000e+00 2.131390e-05 ; 0.408058 -2.131390e-05 0.000000e+00 5.968976e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 591 + CA_Lyso_74 NE_Lyso_76 1 0.000000e+00 3.492656e-06 ; 0.350964 -3.492656e-06 0.000000e+00 1.403121e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 592 + CA_Lyso_74 CZ_Lyso_76 1 0.000000e+00 6.838097e-06 ; 0.371174 -6.838097e-06 0.000000e+00 1.697625e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 593 + CA_Lyso_74 NH1_Lyso_76 1 0.000000e+00 5.795602e-06 ; 0.366093 -5.795602e-06 0.000000e+00 1.334832e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 594 + CA_Lyso_74 NH2_Lyso_76 1 0.000000e+00 5.795602e-06 ; 0.366093 -5.795602e-06 0.000000e+00 1.334832e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 595 CA_Lyso_74 C_Lyso_76 1 8.263547e-03 1.073632e-04 ; 0.484858 1.590075e-01 8.320236e-01 3.902241e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 596 + CA_Lyso_74 O_Lyso_76 1 0.000000e+00 2.823508e-06 ; 0.344799 -2.823508e-06 0.000000e+00 3.982867e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 597 CA_Lyso_74 N_Lyso_77 1 3.285315e-03 1.364734e-05 ; 0.400939 1.977179e-01 9.999958e-01 2.226768e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 598 CA_Lyso_74 CA_Lyso_77 1 5.830997e-03 4.681478e-05 ; 0.447480 1.815694e-01 1.000000e+00 3.038291e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 599 CA_Lyso_74 C_Lyso_77 1 1.460902e-02 2.090944e-04 ; 0.492743 2.551760e-01 4.134321e-01 3.047232e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 600 + CA_Lyso_74 O_Lyso_77 1 0.000000e+00 4.734680e-06 ; 0.359977 -4.734680e-06 0.000000e+00 3.599265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 601 CA_Lyso_74 N_Lyso_78 1 1.254856e-02 1.191480e-04 ; 0.460167 3.304007e-01 8.313406e-01 2.916000e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 602 CA_Lyso_74 CA_Lyso_78 1 3.641186e-02 1.051576e-03 ; 0.553902 3.151992e-01 8.428258e-01 1.957162e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 603 CA_Lyso_74 CB_Lyso_78 1 2.494770e-02 5.320939e-04 ; 0.526615 2.924238e-01 9.703695e-01 3.492687e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 604 CA_Lyso_74 CG1_Lyso_78 1 1.366387e-02 1.698758e-04 ; 0.481312 2.747614e-01 9.457198e-01 4.781777e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 605 CA_Lyso_74 CG2_Lyso_78 1 7.025357e-03 1.204813e-04 ; 0.507819 1.024135e-01 1.702504e-02 2.372582e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 606 CA_Lyso_74 CD_Lyso_78 1 9.139190e-03 8.258318e-05 ; 0.456384 2.528505e-01 7.422032e-01 5.720820e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 607 + CA_Lyso_74 CG_Lyso_79 1 0.000000e+00 7.602685e-05 ; 0.453678 -7.602685e-05 0.000000e+00 4.097102e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 613 + CA_Lyso_74 CD1_Lyso_79 1 0.000000e+00 2.719978e-05 ; 0.416435 -2.719978e-05 0.000000e+00 3.741165e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 614 + CA_Lyso_74 CD2_Lyso_79 1 0.000000e+00 2.719978e-05 ; 0.416435 -2.719978e-05 0.000000e+00 3.741165e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 615 CA_Lyso_74 CA_Lyso_100 1 2.829939e-02 7.456458e-04 ; 0.545497 2.685106e-01 2.526768e-01 2.499000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 774 CA_Lyso_74 CB_Lyso_100 1 3.157462e-02 8.567184e-04 ; 0.548172 2.909231e-01 3.889248e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 775 CA_Lyso_74 CG1_Lyso_100 1 2.200494e-02 4.141188e-04 ; 0.515744 2.923179e-01 3.995046e-01 6.175000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 776 CA_Lyso_74 CG2_Lyso_100 1 1.439391e-02 1.706050e-04 ; 0.477495 3.036029e-01 4.963987e-01 4.913250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 777 CA_Lyso_74 CD_Lyso_100 1 6.473138e-03 3.509439e-05 ; 0.419135 2.984915e-01 4.498990e-01 4.466250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 576 778 - CA_Lyso_74 C_Lyso_100 1 0.000000e+00 1.421914e-05 ; 0.394523 -1.421914e-05 8.026300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 779 CA_Lyso_74 O_Lyso_100 1 4.227391e-03 3.444796e-05 ; 0.448589 1.296944e-01 1.747762e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 576 780 CA_Lyso_74 CA_Lyso_103 1 2.145900e-02 4.444633e-04 ; 0.524048 2.590139e-01 2.104753e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 798 CA_Lyso_74 CB_Lyso_103 1 1.376125e-02 1.426370e-04 ; 0.466941 3.319125e-01 8.558805e-01 4.737500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 799 @@ -38008,13 +42419,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_74 N_Lyso_104 1 5.629424e-03 3.865823e-05 ; 0.435976 2.049396e-01 7.435393e-02 1.523500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 576 804 CA_Lyso_74 CA_Lyso_104 1 1.259977e-02 1.676713e-04 ; 0.486799 2.367045e-01 1.370132e-01 2.500750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 805 CA_Lyso_74 CB_Lyso_104 1 1.267116e-02 1.898925e-04 ; 0.496533 2.113806e-01 8.416497e-02 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 806 - CA_Lyso_74 CG_Lyso_104 1 0.000000e+00 1.444820e-05 ; 0.395049 -1.444820e-05 7.155650e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 807 CA_Lyso_74 CD1_Lyso_104 1 1.181189e-02 1.494221e-04 ; 0.482706 2.334339e-01 1.286561e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 808 CA_Lyso_74 CD2_Lyso_104 1 1.181189e-02 1.494221e-04 ; 0.482706 2.334339e-01 1.286561e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 809 CA_Lyso_74 CE1_Lyso_104 1 1.068352e-02 1.052862e-04 ; 0.463030 2.710178e-01 2.651657e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 810 CA_Lyso_74 CE2_Lyso_104 1 1.068352e-02 1.052862e-04 ; 0.463030 2.710178e-01 2.651657e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 811 CA_Lyso_74 CZ_Lyso_104 1 1.041320e-02 1.143805e-04 ; 0.471478 2.370043e-01 1.378060e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 812 - CA_Lyso_74 CA_Lyso_108 1 0.000000e+00 7.719375e-05 ; 0.454254 -7.719375e-05 4.510300e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 576 837 CA_Lyso_74 CG_Lyso_108 1 1.328865e-02 1.851404e-04 ; 0.490535 2.384518e-01 1.416982e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 576 839 CA_Lyso_74 CD_Lyso_108 1 6.724977e-03 5.111031e-05 ; 0.443407 2.212142e-01 1.016976e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 576 840 CA_Lyso_74 OE1_Lyso_108 1 1.042559e-03 1.389066e-06 ; 0.331719 1.956224e-01 6.214986e-02 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 576 841 @@ -38024,10 +42433,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_74 CG1_Lyso_75 1 0.000000e+00 2.555639e-05 ; 0.414278 -2.555639e-05 7.302864e-01 2.001305e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 583 CB_Lyso_74 CG2_Lyso_75 1 0.000000e+00 2.555639e-05 ; 0.414278 -2.555639e-05 7.302864e-01 2.001305e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 584 CB_Lyso_74 C_Lyso_75 1 0.000000e+00 4.130998e-06 ; 0.355908 -4.130998e-06 3.611602e-03 5.745182e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 585 - CB_Lyso_74 CA_Lyso_77 1 0.000000e+00 1.823716e-05 ; 0.402791 -1.823716e-05 2.587925e-04 3.088588e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 599 + CB_Lyso_74 O_Lyso_75 1 0.000000e+00 1.463024e-06 ; 0.326416 -1.463024e-06 0.000000e+00 2.488374e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 586 + CB_Lyso_74 N_Lyso_76 1 0.000000e+00 2.519435e-06 ; 0.341540 -2.519435e-06 0.000000e+00 1.239149e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 587 + CB_Lyso_74 CA_Lyso_76 1 0.000000e+00 2.061799e-05 ; 0.406931 -2.061799e-05 0.000000e+00 1.515865e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 588 + CB_Lyso_74 CB_Lyso_76 1 0.000000e+00 9.438547e-06 ; 0.381278 -9.438547e-06 0.000000e+00 7.899005e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 589 + CB_Lyso_74 CG_Lyso_76 1 0.000000e+00 1.327261e-05 ; 0.392265 -1.327261e-05 0.000000e+00 9.580659e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 590 + CB_Lyso_74 CD_Lyso_76 1 0.000000e+00 9.845513e-06 ; 0.382622 -9.845513e-06 0.000000e+00 5.497115e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 591 + CB_Lyso_74 NE_Lyso_76 1 0.000000e+00 2.904905e-06 ; 0.345616 -2.904905e-06 0.000000e+00 2.410083e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 592 + CB_Lyso_74 CZ_Lyso_76 1 0.000000e+00 4.755963e-06 ; 0.360111 -4.755963e-06 0.000000e+00 2.652511e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 593 + CB_Lyso_74 NH1_Lyso_76 1 0.000000e+00 5.265707e-06 ; 0.363180 -5.265707e-06 0.000000e+00 2.393837e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 594 + CB_Lyso_74 NH2_Lyso_76 1 0.000000e+00 5.265707e-06 ; 0.363180 -5.265707e-06 0.000000e+00 2.393837e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 595 + CB_Lyso_74 C_Lyso_76 1 0.000000e+00 3.071761e-06 ; 0.347229 -3.071761e-06 0.000000e+00 3.521710e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 596 + CB_Lyso_74 O_Lyso_76 1 0.000000e+00 2.433133e-06 ; 0.340550 -2.433133e-06 0.000000e+00 4.095744e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 597 + CB_Lyso_74 N_Lyso_77 1 0.000000e+00 2.341476e-06 ; 0.339462 -2.341476e-06 0.000000e+00 1.924701e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 598 + CB_Lyso_74 CA_Lyso_77 1 0.000000e+00 1.521395e-05 ; 0.396753 -1.521395e-05 2.587925e-04 3.088588e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 599 + CB_Lyso_74 C_Lyso_77 1 0.000000e+00 2.247654e-06 ; 0.338307 -2.247654e-06 0.000000e+00 7.218262e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 600 + CB_Lyso_74 O_Lyso_77 1 0.000000e+00 1.803662e-06 ; 0.332159 -1.803662e-06 0.000000e+00 5.306075e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 601 + CB_Lyso_74 N_Lyso_78 1 0.000000e+00 2.769564e-06 ; 0.344245 -2.769564e-06 0.000000e+00 1.535405e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 577 602 + CB_Lyso_74 CA_Lyso_78 1 0.000000e+00 2.777707e-05 ; 0.417164 -2.777707e-05 0.000000e+00 4.386387e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 603 CB_Lyso_74 CB_Lyso_78 1 6.971714e-03 1.421708e-04 ; 0.522691 8.546899e-02 2.123050e-02 4.099192e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 604 CB_Lyso_74 CG1_Lyso_78 1 1.014061e-02 1.225608e-04 ; 0.479050 2.097569e-01 3.131979e-01 5.532057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 605 + CB_Lyso_74 CG2_Lyso_78 1 0.000000e+00 9.549849e-06 ; 0.381651 -9.549849e-06 0.000000e+00 2.979072e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 606 CB_Lyso_74 CD_Lyso_78 1 6.059612e-03 3.957763e-05 ; 0.432349 2.319423e-01 5.252294e-01 6.053600e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 607 + CB_Lyso_74 CG_Lyso_79 1 0.000000e+00 2.827479e-05 ; 0.417782 -2.827479e-05 0.000000e+00 5.031337e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 613 + CB_Lyso_74 CD1_Lyso_79 1 0.000000e+00 9.981498e-06 ; 0.383060 -9.981498e-06 0.000000e+00 4.137785e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 614 + CB_Lyso_74 CD2_Lyso_79 1 0.000000e+00 9.981498e-06 ; 0.383060 -9.981498e-06 0.000000e+00 4.137785e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 615 CB_Lyso_74 CA_Lyso_100 1 1.322840e-02 1.363606e-04 ; 0.466513 3.208229e-01 6.914131e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 774 CB_Lyso_74 CB_Lyso_100 1 1.259550e-02 1.200264e-04 ; 0.460444 3.304412e-01 8.319880e-01 2.500500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 775 CB_Lyso_74 CG1_Lyso_100 1 8.910553e-03 6.132023e-05 ; 0.436131 3.237021e-01 7.308011e-01 8.310000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 577 776 @@ -38035,7 +42465,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_74 CD_Lyso_100 1 1.955764e-03 3.153677e-06 ; 0.342439 3.032185e-01 4.927400e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 778 CB_Lyso_74 C_Lyso_100 1 5.480335e-03 3.477056e-05 ; 0.430263 2.159447e-01 9.189102e-02 1.501500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 577 779 CB_Lyso_74 O_Lyso_100 1 1.979101e-03 4.125224e-06 ; 0.357407 2.373713e-01 1.387826e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 577 780 - CB_Lyso_74 CA_Lyso_101 1 0.000000e+00 3.600466e-05 ; 0.426282 -3.600466e-05 4.901500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 782 CB_Lyso_74 CA_Lyso_103 1 1.297285e-02 1.479763e-04 ; 0.474453 2.843273e-01 3.425663e-01 2.498000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 798 CB_Lyso_74 CB_Lyso_103 1 6.455453e-03 3.095891e-05 ; 0.410654 3.365176e-01 9.351846e-01 5.000750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 577 799 CB_Lyso_74 CG1_Lyso_103 1 2.162735e-03 3.527073e-06 ; 0.343085 3.315371e-01 8.497207e-01 5.000500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 577 800 @@ -38062,10 +42491,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.567596e-06 ; 0.358900 -4.567596e-06 1.000000e+00 8.875116e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 588 C_Lyso_74 CB_Lyso_76 1 0.000000e+00 1.250507e-05 ; 0.390323 -1.250507e-05 6.319022e-01 2.522315e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 589 C_Lyso_74 CG_Lyso_76 1 0.000000e+00 1.006325e-04 ; 0.464403 -1.006325e-04 6.491575e-03 2.297088e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 590 + C_Lyso_74 CD_Lyso_76 1 0.000000e+00 4.018076e-06 ; 0.355087 -4.018076e-06 0.000000e+00 4.584514e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 591 + C_Lyso_74 NE_Lyso_76 1 0.000000e+00 4.845315e-07 ; 0.297699 -4.845315e-07 0.000000e+00 6.113465e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 592 + C_Lyso_74 CZ_Lyso_76 1 0.000000e+00 3.089111e-06 ; 0.347392 -3.089111e-06 0.000000e+00 4.954560e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 593 + C_Lyso_74 NH1_Lyso_76 1 0.000000e+00 1.013974e-06 ; 0.316594 -1.013974e-06 0.000000e+00 7.884565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 594 + C_Lyso_74 NH2_Lyso_76 1 0.000000e+00 1.013974e-06 ; 0.316594 -1.013974e-06 0.000000e+00 7.884565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 595 C_Lyso_74 C_Lyso_76 1 2.752257e-03 1.216692e-05 ; 0.405118 1.556458e-01 9.927388e-01 4.967152e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 596 + C_Lyso_74 O_Lyso_76 1 0.000000e+00 5.516204e-07 ; 0.300933 -5.516204e-07 0.000000e+00 3.442343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 578 597 C_Lyso_74 N_Lyso_77 1 1.036983e-03 1.405044e-06 ; 0.332649 1.913346e-01 1.000000e+00 2.517807e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 598 C_Lyso_74 CA_Lyso_77 1 2.940504e-03 1.060042e-05 ; 0.391577 2.039204e-01 1.000000e+00 1.976256e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 578 599 C_Lyso_74 C_Lyso_77 1 7.552141e-03 4.337507e-05 ; 0.423183 3.287305e-01 8.050471e-01 7.404550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 578 600 + C_Lyso_74 O_Lyso_77 1 0.000000e+00 8.347612e-07 ; 0.311504 -8.347612e-07 0.000000e+00 1.532827e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 578 601 C_Lyso_74 N_Lyso_78 1 3.185829e-03 7.465647e-06 ; 0.364452 3.398737e-01 9.975717e-01 1.056300e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 578 602 C_Lyso_74 CA_Lyso_78 1 1.103456e-02 8.960226e-05 ; 0.448326 3.397278e-01 9.947751e-01 2.907500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 603 C_Lyso_74 CB_Lyso_78 1 6.031213e-03 2.805078e-05 ; 0.408561 3.241936e-01 9.993274e-01 1.951780e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 578 604 @@ -38093,7 +42529,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 N_Lyso_76 1 0.000000e+00 2.063789e-06 ; 0.335909 -2.063789e-06 9.999937e-01 7.967409e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 587 O_Lyso_74 CA_Lyso_76 1 0.000000e+00 4.325038e-06 ; 0.357272 -4.325038e-06 9.999279e-01 6.204167e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 588 O_Lyso_74 CB_Lyso_76 1 0.000000e+00 2.135234e-06 ; 0.336863 -2.135234e-06 3.988072e-03 2.538388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 589 - O_Lyso_74 CG_Lyso_76 1 0.000000e+00 5.396773e-06 ; 0.363924 -5.396773e-06 2.975500e-05 2.527344e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 590 + O_Lyso_74 CG_Lyso_76 1 0.000000e+00 4.201392e-06 ; 0.356410 -4.201392e-06 2.975500e-05 2.527344e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 590 + O_Lyso_74 CD_Lyso_76 1 0.000000e+00 2.416121e-06 ; 0.340351 -2.416121e-06 0.000000e+00 8.721171e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 591 + O_Lyso_74 NE_Lyso_76 1 0.000000e+00 7.755390e-07 ; 0.309600 -7.755390e-07 0.000000e+00 2.245582e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 592 + O_Lyso_74 CZ_Lyso_76 1 0.000000e+00 8.067250e-07 ; 0.310618 -8.067250e-07 0.000000e+00 1.460313e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 593 + O_Lyso_74 NH1_Lyso_76 1 0.000000e+00 6.262815e-07 ; 0.304133 -6.262815e-07 0.000000e+00 6.432915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 594 + O_Lyso_74 NH2_Lyso_76 1 0.000000e+00 6.262815e-07 ; 0.304133 -6.262815e-07 0.000000e+00 6.432915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 595 O_Lyso_74 C_Lyso_76 1 1.498398e-03 3.121103e-06 ; 0.357366 1.798400e-01 9.607168e-01 3.017708e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 596 O_Lyso_74 O_Lyso_76 1 1.885397e-03 1.231348e-05 ; 0.432344 7.217135e-02 4.108423e-01 1.024569e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 579 597 O_Lyso_74 N_Lyso_77 1 3.188984e-04 1.297679e-07 ; 0.272219 1.959194e-01 9.996700e-01 2.304431e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 579 598 @@ -38106,8 +42547,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 CG1_Lyso_78 1 7.652215e-04 5.492976e-07 ; 0.299229 2.665058e-01 9.772929e-01 5.792200e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 605 O_Lyso_74 CG2_Lyso_78 1 8.324784e-04 9.052772e-07 ; 0.320677 1.913835e-01 7.783234e-02 1.957825e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 606 O_Lyso_74 CD_Lyso_78 1 1.040382e-03 1.004306e-06 ; 0.314373 2.694384e-01 8.976450e-01 5.028235e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 607 - O_Lyso_74 C_Lyso_78 1 0.000000e+00 1.334617e-06 ; 0.323926 -1.334617e-06 2.595750e-05 2.279500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 608 O_Lyso_74 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 609 + O_Lyso_74 CG_Lyso_79 1 0.000000e+00 4.572245e-06 ; 0.358931 -4.572245e-06 0.000000e+00 2.786717e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 613 + O_Lyso_74 CD1_Lyso_79 1 0.000000e+00 1.659508e-06 ; 0.329861 -1.659508e-06 0.000000e+00 2.834217e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 614 + O_Lyso_74 CD2_Lyso_79 1 0.000000e+00 1.659508e-06 ; 0.329861 -1.659508e-06 0.000000e+00 2.834217e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 615 O_Lyso_74 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 617 O_Lyso_74 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 628 O_Lyso_74 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 633 @@ -38134,10 +42577,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 762 O_Lyso_74 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 767 O_Lyso_74 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 772 - O_Lyso_74 CB_Lyso_100 1 0.000000e+00 4.449626e-06 ; 0.358119 -4.449626e-06 9.037500e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 579 775 - O_Lyso_74 CG2_Lyso_100 1 0.000000e+00 1.565298e-06 ; 0.328259 -1.565298e-06 1.103590e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 777 O_Lyso_74 CD_Lyso_100 1 1.609055e-03 2.451131e-06 ; 0.339208 2.640675e-01 2.319715e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 579 778 - O_Lyso_74 O_Lyso_100 1 0.000000e+00 4.246124e-06 ; 0.356724 -4.246124e-06 9.514750e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 579 780 + O_Lyso_74 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 780 O_Lyso_74 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 785 O_Lyso_74 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 788 O_Lyso_74 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 796 @@ -38150,7 +42591,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_74 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 823 O_Lyso_74 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 831 O_Lyso_74 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 579 835 - O_Lyso_74 CB_Lyso_108 1 0.000000e+00 2.315956e-06 ; 0.339152 -2.315956e-06 5.436400e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 838 O_Lyso_74 CG_Lyso_108 1 2.712560e-03 8.847725e-06 ; 0.385102 2.079060e-01 7.872157e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 579 839 O_Lyso_74 CD_Lyso_108 1 1.718204e-03 4.722311e-06 ; 0.374266 1.562913e-01 2.915758e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 579 840 O_Lyso_74 OE1_Lyso_108 1 1.591939e-03 2.492786e-06 ; 0.340769 2.541603e-01 1.917079e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 579 841 @@ -38227,7 +42667,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_75 CA_Lyso_76 1 0.000000e+00 4.034118e-06 ; 0.355205 -4.034118e-06 1.000000e+00 9.999263e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 580 588 N_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.199762e-06 ; 0.362798 -5.199762e-06 5.747215e-01 2.148555e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 589 N_Lyso_75 CG_Lyso_76 1 0.000000e+00 2.828690e-06 ; 0.344851 -2.828690e-06 1.554702e-03 1.245446e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 590 + N_Lyso_75 CD_Lyso_76 1 0.000000e+00 1.016687e-06 ; 0.316664 -1.016687e-06 0.000000e+00 5.677850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 591 N_Lyso_75 C_Lyso_76 1 2.443194e-03 1.214636e-05 ; 0.413125 1.228598e-01 4.439066e-01 4.174032e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 580 596 + N_Lyso_75 O_Lyso_76 1 0.000000e+00 2.123605e-07 ; 0.277922 -2.123605e-07 0.000000e+00 1.585941e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 580 597 N_Lyso_75 N_Lyso_77 1 2.461663e-03 7.245873e-06 ; 0.378568 2.090771e-01 8.658531e-01 1.549503e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 580 598 N_Lyso_75 CA_Lyso_77 1 6.364390e-03 4.901539e-05 ; 0.444388 2.065956e-01 1.611963e-01 3.025807e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 599 N_Lyso_75 N_Lyso_78 1 2.653417e-03 1.041382e-05 ; 0.397162 1.690211e-01 3.725068e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 580 602 @@ -38240,21 +42682,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_75 CG1_Lyso_100 1 6.567116e-03 4.203620e-05 ; 0.430898 2.564873e-01 2.004874e-01 1.312750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 580 776 N_Lyso_75 CG2_Lyso_100 1 3.550885e-03 1.594635e-05 ; 0.406182 1.976751e-01 6.465388e-02 2.394000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 777 N_Lyso_75 CD_Lyso_100 1 1.981969e-03 3.305421e-06 ; 0.344367 2.971030e-01 4.380368e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 778 - N_Lyso_75 CB_Lyso_103 1 0.000000e+00 1.011871e-05 ; 0.383496 -1.011871e-05 1.601350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 580 799 - N_Lyso_75 CG1_Lyso_103 1 0.000000e+00 3.264707e-06 ; 0.348996 -3.264707e-06 4.150700e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 800 - N_Lyso_75 CG2_Lyso_103 1 0.000000e+00 3.264707e-06 ; 0.348996 -3.264707e-06 4.150700e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 580 801 CA_Lyso_75 CB_Lyso_76 1 0.000000e+00 5.338904e-05 ; 0.440509 -5.338904e-05 9.999982e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 589 CA_Lyso_75 CG_Lyso_76 1 0.000000e+00 1.068419e-04 ; 0.466726 -1.068419e-04 5.661738e-01 8.602256e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 590 CA_Lyso_75 CD_Lyso_76 1 0.000000e+00 2.644768e-04 ; 0.503345 -2.644768e-04 8.681780e-03 3.003579e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 591 - CA_Lyso_75 NE_Lyso_76 1 0.000000e+00 3.384764e-06 ; 0.350048 -3.384764e-06 9.695025e-04 1.021381e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 592 + CA_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.926003e-06 ; 0.345825 -2.926003e-06 9.695025e-04 1.021381e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 592 CA_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.475519e-05 ; 0.395742 -1.475519e-05 2.307800e-03 5.420115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 593 - CA_Lyso_75 NH1_Lyso_76 1 0.000000e+00 4.350548e-06 ; 0.357447 -4.350548e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 594 - CA_Lyso_75 NH2_Lyso_76 1 0.000000e+00 4.350548e-06 ; 0.357447 -4.350548e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 595 + CA_Lyso_75 NH1_Lyso_76 1 0.000000e+00 3.845723e-06 ; 0.353792 -3.845723e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 594 + CA_Lyso_75 NH2_Lyso_76 1 0.000000e+00 3.845723e-06 ; 0.353792 -3.845723e-06 9.316875e-04 8.232947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 595 CA_Lyso_75 C_Lyso_76 1 0.000000e+00 7.879833e-06 ; 0.375586 -7.879833e-06 9.999958e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 596 CA_Lyso_75 O_Lyso_76 1 0.000000e+00 4.390542e-05 ; 0.433388 -4.390542e-05 1.072339e-01 6.202520e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 597 CA_Lyso_75 N_Lyso_77 1 0.000000e+00 3.563588e-06 ; 0.351553 -3.563588e-06 9.999814e-01 4.856872e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 598 CA_Lyso_75 CA_Lyso_77 1 3.312523e-03 3.859469e-05 ; 0.476133 7.107720e-02 9.999942e-01 2.546873e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 599 CA_Lyso_75 C_Lyso_77 1 1.123597e-02 1.342117e-04 ; 0.478112 2.351639e-01 9.194889e-01 9.960663e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 600 + CA_Lyso_75 O_Lyso_77 1 0.000000e+00 2.305883e-06 ; 0.339029 -2.305883e-06 0.000000e+00 2.802642e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 601 CA_Lyso_75 N_Lyso_78 1 4.878465e-03 1.924378e-05 ; 0.397498 3.091833e-01 9.999651e-01 2.607048e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 602 CA_Lyso_75 CA_Lyso_78 1 7.081994e-03 5.342392e-05 ; 0.442857 2.347012e-01 9.999881e-01 1.092957e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 603 CA_Lyso_75 CB_Lyso_78 1 2.162542e-03 6.453368e-06 ; 0.379435 1.811684e-01 1.000000e+00 3.061826e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 604 @@ -38262,13 +42702,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_75 CG2_Lyso_78 1 4.106887e-03 1.977918e-05 ; 0.410944 2.131852e-01 9.701637e-01 1.604213e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 606 CA_Lyso_75 CD_Lyso_78 1 2.335561e-03 7.305559e-06 ; 0.382423 1.866677e-01 8.527656e-01 2.348839e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 607 CA_Lyso_75 C_Lyso_78 1 1.727417e-02 2.383039e-04 ; 0.489729 3.130425e-01 5.952742e-01 6.024200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 608 + CA_Lyso_75 O_Lyso_78 1 0.000000e+00 4.319833e-06 ; 0.357236 -4.319833e-06 0.000000e+00 1.872492e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 581 609 CA_Lyso_75 N_Lyso_79 1 1.154702e-02 9.882515e-05 ; 0.452272 3.372971e-01 9.493194e-01 2.042250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 581 610 CA_Lyso_75 CA_Lyso_79 1 3.521191e-02 9.164738e-04 ; 0.544384 3.382198e-01 9.663251e-01 1.005095e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 611 CA_Lyso_75 CB_Lyso_79 1 2.149848e-02 3.743708e-04 ; 0.509115 3.086411e-01 9.370863e-01 2.468737e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 581 612 CA_Lyso_75 CG_Lyso_79 1 9.712576e-03 1.067404e-04 ; 0.471519 2.209430e-01 9.885238e-01 1.407904e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 581 613 CA_Lyso_75 CD1_Lyso_79 1 1.054236e-02 1.213392e-04 ; 0.475164 2.289890e-01 8.714183e-01 1.063095e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 614 CA_Lyso_75 CD2_Lyso_79 1 1.054236e-02 1.213392e-04 ; 0.475164 2.289890e-01 8.714183e-01 1.063095e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 581 615 - CA_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.653617e-05 ; 0.399518 -1.653617e-05 2.512475e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 685 CA_Lyso_75 CD1_Lyso_88 1 5.556003e-03 7.729534e-05 ; 0.490417 9.984161e-02 9.840180e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 686 CA_Lyso_75 CD2_Lyso_88 1 5.556003e-03 7.729534e-05 ; 0.490417 9.984161e-02 9.840180e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 687 CA_Lyso_75 CE1_Lyso_88 1 1.309173e-02 1.579621e-04 ; 0.478916 2.712571e-01 2.663898e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 581 688 @@ -38287,20 +42727,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_75 NE_Lyso_76 1 0.000000e+00 2.538718e-06 ; 0.341757 -2.538718e-06 1.819327e-03 6.814080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 592 CB_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.390878e-05 ; 0.393799 -1.390878e-05 3.261837e-03 5.011997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 593 CB_Lyso_75 C_Lyso_76 1 0.000000e+00 3.612115e-05 ; 0.426396 -3.612115e-05 7.984154e-01 7.515379e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 596 + CB_Lyso_75 O_Lyso_76 1 0.000000e+00 4.144800e-06 ; 0.356007 -4.144800e-06 0.000000e+00 2.927710e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 597 CB_Lyso_75 N_Lyso_77 1 0.000000e+00 1.331614e-04 ; 0.475370 -1.331614e-04 1.454908e-02 2.054516e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 598 + CB_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.756485e-05 ; 0.416898 -2.756485e-05 0.000000e+00 1.608018e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 599 + CB_Lyso_75 C_Lyso_77 1 0.000000e+00 6.926862e-06 ; 0.371573 -6.926862e-06 0.000000e+00 2.500343e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 600 + CB_Lyso_75 O_Lyso_77 1 0.000000e+00 4.769371e-06 ; 0.360196 -4.769371e-06 0.000000e+00 4.411855e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 601 CB_Lyso_75 N_Lyso_78 1 0.000000e+00 7.957761e-06 ; 0.375894 -7.957761e-06 2.529257e-03 3.520207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 602 CB_Lyso_75 CA_Lyso_78 1 2.151978e-02 6.073122e-04 ; 0.551775 1.906354e-01 7.627331e-01 1.946426e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 603 CB_Lyso_75 CB_Lyso_78 1 8.622719e-03 1.075141e-04 ; 0.481545 1.728872e-01 9.973536e-01 3.581256e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 604 CB_Lyso_75 CG1_Lyso_78 1 1.009424e-02 1.729071e-04 ; 0.507719 1.473244e-01 6.107517e-01 3.586565e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 605 CB_Lyso_75 CG2_Lyso_78 1 7.242871e-03 8.856112e-05 ; 0.479979 1.480875e-01 3.381612e-01 1.956865e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 606 CB_Lyso_75 CD_Lyso_78 1 5.768122e-03 5.226896e-05 ; 0.456599 1.591347e-01 6.506724e-01 3.044234e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 607 - CB_Lyso_75 N_Lyso_79 1 0.000000e+00 9.925033e-06 ; 0.382879 -9.925033e-06 1.892925e-04 2.785650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 610 + CB_Lyso_75 C_Lyso_78 1 0.000000e+00 1.376024e-05 ; 0.393446 -1.376024e-05 0.000000e+00 2.055142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 608 + CB_Lyso_75 O_Lyso_78 1 0.000000e+00 4.859588e-06 ; 0.360759 -4.859588e-06 0.000000e+00 4.381897e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 609 CB_Lyso_75 CA_Lyso_79 1 0.000000e+00 1.622399e-04 ; 0.483259 -1.622399e-04 2.049372e-02 7.552392e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 611 CB_Lyso_75 CB_Lyso_79 1 1.554082e-02 3.494788e-04 ; 0.531281 1.727696e-01 2.772455e-01 9.977780e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 612 CB_Lyso_75 CG_Lyso_79 1 9.000481e-03 1.193077e-04 ; 0.486482 1.697474e-01 9.786521e-01 3.732967e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 613 CB_Lyso_75 CD1_Lyso_79 1 7.025337e-03 6.654501e-05 ; 0.459983 1.854209e-01 9.102232e-01 2.567972e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 614 CB_Lyso_75 CD2_Lyso_79 1 7.025337e-03 6.654501e-05 ; 0.459983 1.854209e-01 9.102232e-01 2.567972e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 582 615 - CB_Lyso_75 CG_Lyso_88 1 0.000000e+00 1.629608e-05 ; 0.399031 -1.629608e-05 2.833800e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 685 + CB_Lyso_75 O_Lyso_79 1 0.000000e+00 4.383937e-06 ; 0.357675 -4.383937e-06 0.000000e+00 2.071445e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 582 617 + CB_Lyso_75 CA_Lyso_80 1 0.000000e+00 7.110435e-05 ; 0.451154 -7.110435e-05 0.000000e+00 2.506812e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 582 619 + CB_Lyso_75 CB_Lyso_80 1 0.000000e+00 3.377223e-05 ; 0.424014 -3.377223e-05 0.000000e+00 2.155537e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 620 + CB_Lyso_75 CG_Lyso_80 1 0.000000e+00 3.620853e-05 ; 0.426482 -3.620853e-05 0.000000e+00 3.557532e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 621 + CB_Lyso_75 CD_Lyso_80 1 0.000000e+00 3.726268e-05 ; 0.427503 -3.726268e-05 0.000000e+00 4.418740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 582 622 + CB_Lyso_75 CZ_Lyso_80 1 0.000000e+00 1.399974e-05 ; 0.394013 -1.399974e-05 0.000000e+00 2.317295e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 624 + CB_Lyso_75 NH1_Lyso_80 1 0.000000e+00 8.221787e-06 ; 0.376918 -8.221787e-06 0.000000e+00 2.519070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 625 + CB_Lyso_75 NH2_Lyso_80 1 0.000000e+00 8.221787e-06 ; 0.376918 -8.221787e-06 0.000000e+00 2.519070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 582 626 + CB_Lyso_75 ND2_Lyso_81 1 0.000000e+00 1.366584e-05 ; 0.393221 -1.366584e-05 0.000000e+00 1.966415e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 582 634 CB_Lyso_75 CD1_Lyso_88 1 8.825693e-03 1.154503e-04 ; 0.485409 1.686719e-01 3.700121e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 686 CB_Lyso_75 CD2_Lyso_88 1 8.825693e-03 1.154503e-04 ; 0.485409 1.686719e-01 3.700121e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 687 CB_Lyso_75 CE1_Lyso_88 1 1.136356e-02 1.030105e-04 ; 0.456627 3.133915e-01 5.992848e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 582 688 @@ -38319,19 +42772,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.064043e-05 ; 0.455910 -8.064043e-05 1.291105e-02 6.707160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 590 CG1_Lyso_75 CD_Lyso_76 1 0.000000e+00 6.886073e-06 ; 0.371391 -6.886073e-06 5.176937e-03 3.055086e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 591 CG1_Lyso_75 NE_Lyso_76 1 0.000000e+00 1.453137e-06 ; 0.326231 -1.453137e-06 2.522950e-03 7.509392e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 592 - CG1_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.632816e-05 ; 0.399097 -1.632816e-05 6.017205e-03 5.431307e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 593 - CG1_Lyso_75 C_Lyso_76 1 0.000000e+00 8.835020e-06 ; 0.379185 -8.835020e-06 7.615000e-06 3.401247e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 596 + CG1_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.605178e-06 ; 0.365075 -5.605178e-06 0.000000e+00 4.865500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 593 + CG1_Lyso_75 C_Lyso_76 1 0.000000e+00 4.367889e-06 ; 0.357566 -4.367889e-06 0.000000e+00 1.723689e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 596 + CG1_Lyso_75 O_Lyso_76 1 0.000000e+00 2.735812e-06 ; 0.343893 -2.735812e-06 0.000000e+00 9.182565e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 597 + CG1_Lyso_75 N_Lyso_77 1 0.000000e+00 3.579482e-06 ; 0.351683 -3.579482e-06 0.000000e+00 6.689211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 598 + CG1_Lyso_75 CA_Lyso_77 1 0.000000e+00 1.114591e-05 ; 0.386598 -1.114591e-05 0.000000e+00 6.542126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 599 + CG1_Lyso_75 C_Lyso_77 1 0.000000e+00 2.755121e-06 ; 0.344095 -2.755121e-06 0.000000e+00 1.697526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 600 + CG1_Lyso_75 O_Lyso_77 1 0.000000e+00 3.721482e-06 ; 0.352825 -3.721482e-06 0.000000e+00 2.415438e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 601 + CG1_Lyso_75 N_Lyso_78 1 0.000000e+00 9.763696e-07 ; 0.315598 -9.763696e-07 0.000000e+00 6.116932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 602 CG1_Lyso_75 CA_Lyso_78 1 0.000000e+00 7.086254e-05 ; 0.451026 -7.086254e-05 5.370662e-02 2.117675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 603 CG1_Lyso_75 CB_Lyso_78 1 8.486615e-03 1.041334e-04 ; 0.480259 1.729096e-01 7.412548e-01 2.660523e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 604 CG1_Lyso_75 CG1_Lyso_78 1 5.532979e-03 6.378463e-05 ; 0.475291 1.199892e-01 1.582411e-01 1.572437e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 605 CG1_Lyso_75 CG2_Lyso_78 1 2.007243e-03 1.126507e-05 ; 0.421556 8.941415e-02 5.627420e-02 1.007112e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 606 CG1_Lyso_75 CD_Lyso_78 1 3.231903e-03 1.447437e-05 ; 0.405998 1.804085e-01 5.097633e-01 1.583799e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 607 + CG1_Lyso_75 C_Lyso_78 1 0.000000e+00 4.848636e-06 ; 0.360691 -4.848636e-06 0.000000e+00 1.707220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 608 + CG1_Lyso_75 O_Lyso_78 1 0.000000e+00 1.665329e-06 ; 0.329958 -1.665329e-06 0.000000e+00 2.906902e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 609 CG1_Lyso_75 CA_Lyso_79 1 1.018516e-02 2.018035e-04 ; 0.520188 1.285131e-01 1.272479e-01 1.073175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 611 CG1_Lyso_75 CB_Lyso_79 1 8.800075e-03 8.895286e-05 ; 0.464992 2.176471e-01 7.398822e-01 1.122773e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 612 CG1_Lyso_75 CG_Lyso_79 1 2.114093e-03 6.449074e-06 ; 0.380828 1.732569e-01 9.506496e-01 3.389355e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 613 CG1_Lyso_75 CD1_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 614 CG1_Lyso_75 CD2_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 583 615 - CG1_Lyso_75 CE_Lyso_85 1 0.000000e+00 1.581001e-05 ; 0.398026 -1.581001e-05 1.260225e-04 1.277850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 664 + CG1_Lyso_75 O_Lyso_79 1 0.000000e+00 1.570636e-06 ; 0.328352 -1.570636e-06 0.000000e+00 1.925462e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 583 617 + CG1_Lyso_75 CA_Lyso_80 1 0.000000e+00 2.459400e-05 ; 0.412955 -2.459400e-05 0.000000e+00 1.824322e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 619 + CG1_Lyso_75 CB_Lyso_80 1 0.000000e+00 1.157856e-05 ; 0.387827 -1.157856e-05 0.000000e+00 1.489772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 620 + CG1_Lyso_75 CG_Lyso_80 1 0.000000e+00 1.265153e-05 ; 0.390702 -1.265153e-05 0.000000e+00 2.740112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 621 + CG1_Lyso_75 CD_Lyso_80 1 0.000000e+00 1.298671e-05 ; 0.391554 -1.298671e-05 0.000000e+00 3.314685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 622 + CG1_Lyso_75 CZ_Lyso_80 1 0.000000e+00 5.017116e-06 ; 0.361719 -5.017116e-06 0.000000e+00 2.155662e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 624 + CG1_Lyso_75 NH1_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 625 + CG1_Lyso_75 NH2_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 626 + CG1_Lyso_75 ND2_Lyso_81 1 0.000000e+00 4.827440e-06 ; 0.360559 -4.827440e-06 0.000000e+00 1.663015e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 583 634 CG1_Lyso_75 CG_Lyso_88 1 3.392252e-03 2.903737e-05 ; 0.452284 9.907379e-02 9.695862e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 685 CG1_Lyso_75 CD1_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 686 CG1_Lyso_75 CD2_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 687 @@ -38339,8 +42808,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_75 CE2_Lyso_88 1 2.978277e-03 6.760265e-06 ; 0.362521 3.280247e-01 7.941869e-01 1.158500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 689 CG1_Lyso_75 CZ_Lyso_88 1 2.853657e-03 6.161844e-06 ; 0.359516 3.303945e-01 8.312418e-01 6.620750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 583 690 CG1_Lyso_75 OH_Lyso_88 1 1.081519e-03 8.686484e-07 ; 0.304884 3.366388e-01 9.373690e-01 8.486250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 583 691 - CG1_Lyso_75 NH1_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 754 - CG1_Lyso_75 NH2_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 583 755 CG1_Lyso_75 CA_Lyso_100 1 1.499919e-02 2.756787e-04 ; 0.513715 2.040199e-01 7.304968e-02 2.087250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 774 CG1_Lyso_75 CB_Lyso_100 1 6.024115e-03 5.824643e-05 ; 0.461561 1.557604e-01 2.886124e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 583 775 CG1_Lyso_75 CG1_Lyso_100 1 2.850699e-03 6.013787e-06 ; 0.358123 3.378272e-01 9.590522e-01 2.559000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 583 776 @@ -38353,19 +42820,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_75 CG_Lyso_76 1 0.000000e+00 8.064043e-05 ; 0.455910 -8.064043e-05 1.291105e-02 6.707160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 590 CG2_Lyso_75 CD_Lyso_76 1 0.000000e+00 6.886073e-06 ; 0.371391 -6.886073e-06 5.176937e-03 3.055086e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 591 CG2_Lyso_75 NE_Lyso_76 1 0.000000e+00 1.453137e-06 ; 0.326231 -1.453137e-06 2.522950e-03 7.509392e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 592 - CG2_Lyso_75 CZ_Lyso_76 1 0.000000e+00 1.632816e-05 ; 0.399097 -1.632816e-05 6.017205e-03 5.431307e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 593 - CG2_Lyso_75 C_Lyso_76 1 0.000000e+00 8.835020e-06 ; 0.379185 -8.835020e-06 7.615000e-06 3.401247e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 596 + CG2_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.605178e-06 ; 0.365075 -5.605178e-06 0.000000e+00 4.865500e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 593 + CG2_Lyso_75 C_Lyso_76 1 0.000000e+00 4.367889e-06 ; 0.357566 -4.367889e-06 0.000000e+00 1.723689e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 596 + CG2_Lyso_75 O_Lyso_76 1 0.000000e+00 2.735812e-06 ; 0.343893 -2.735812e-06 0.000000e+00 9.182565e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 597 + CG2_Lyso_75 N_Lyso_77 1 0.000000e+00 3.579482e-06 ; 0.351683 -3.579482e-06 0.000000e+00 6.689211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 598 + CG2_Lyso_75 CA_Lyso_77 1 0.000000e+00 1.114591e-05 ; 0.386598 -1.114591e-05 0.000000e+00 6.542126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 599 + CG2_Lyso_75 C_Lyso_77 1 0.000000e+00 2.755121e-06 ; 0.344095 -2.755121e-06 0.000000e+00 1.697526e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 600 + CG2_Lyso_75 O_Lyso_77 1 0.000000e+00 3.721482e-06 ; 0.352825 -3.721482e-06 0.000000e+00 2.415438e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 601 + CG2_Lyso_75 N_Lyso_78 1 0.000000e+00 9.763696e-07 ; 0.315598 -9.763696e-07 0.000000e+00 6.116932e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 602 CG2_Lyso_75 CA_Lyso_78 1 0.000000e+00 7.086254e-05 ; 0.451026 -7.086254e-05 5.370662e-02 2.117675e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 603 CG2_Lyso_75 CB_Lyso_78 1 8.486615e-03 1.041334e-04 ; 0.480259 1.729096e-01 7.412548e-01 2.660523e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 604 CG2_Lyso_75 CG1_Lyso_78 1 5.532979e-03 6.378463e-05 ; 0.475291 1.199892e-01 1.582411e-01 1.572437e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 605 CG2_Lyso_75 CG2_Lyso_78 1 2.007243e-03 1.126507e-05 ; 0.421556 8.941415e-02 5.627420e-02 1.007112e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 606 CG2_Lyso_75 CD_Lyso_78 1 3.231903e-03 1.447437e-05 ; 0.405998 1.804085e-01 5.097633e-01 1.583799e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 607 + CG2_Lyso_75 C_Lyso_78 1 0.000000e+00 4.848636e-06 ; 0.360691 -4.848636e-06 0.000000e+00 1.707220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 608 + CG2_Lyso_75 O_Lyso_78 1 0.000000e+00 1.665329e-06 ; 0.329958 -1.665329e-06 0.000000e+00 2.906902e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 609 CG2_Lyso_75 CA_Lyso_79 1 1.018516e-02 2.018035e-04 ; 0.520188 1.285131e-01 1.272479e-01 1.073175e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 611 CG2_Lyso_75 CB_Lyso_79 1 8.800075e-03 8.895286e-05 ; 0.464992 2.176471e-01 7.398822e-01 1.122773e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 612 CG2_Lyso_75 CG_Lyso_79 1 2.114093e-03 6.449074e-06 ; 0.380828 1.732569e-01 9.506496e-01 3.389355e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 613 CG2_Lyso_75 CD1_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 614 CG2_Lyso_75 CD2_Lyso_79 1 1.150664e-03 1.744990e-06 ; 0.338954 1.896898e-01 9.337649e-01 2.426641e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 584 615 - CG2_Lyso_75 CE_Lyso_85 1 0.000000e+00 1.581001e-05 ; 0.398026 -1.581001e-05 1.260225e-04 1.277850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 664 + CG2_Lyso_75 O_Lyso_79 1 0.000000e+00 1.570636e-06 ; 0.328352 -1.570636e-06 0.000000e+00 1.925462e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 584 617 + CG2_Lyso_75 CA_Lyso_80 1 0.000000e+00 2.459400e-05 ; 0.412955 -2.459400e-05 0.000000e+00 1.824322e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 619 + CG2_Lyso_75 CB_Lyso_80 1 0.000000e+00 1.157856e-05 ; 0.387827 -1.157856e-05 0.000000e+00 1.489772e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 620 + CG2_Lyso_75 CG_Lyso_80 1 0.000000e+00 1.265153e-05 ; 0.390702 -1.265153e-05 0.000000e+00 2.740112e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 621 + CG2_Lyso_75 CD_Lyso_80 1 0.000000e+00 1.298671e-05 ; 0.391554 -1.298671e-05 0.000000e+00 3.314685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 622 + CG2_Lyso_75 CZ_Lyso_80 1 0.000000e+00 5.017116e-06 ; 0.361719 -5.017116e-06 0.000000e+00 2.155662e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 624 + CG2_Lyso_75 NH1_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 625 + CG2_Lyso_75 NH2_Lyso_80 1 0.000000e+00 2.940488e-06 ; 0.345967 -2.940488e-06 0.000000e+00 2.308247e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 626 + CG2_Lyso_75 ND2_Lyso_81 1 0.000000e+00 4.827440e-06 ; 0.360559 -4.827440e-06 0.000000e+00 1.663015e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 584 634 CG2_Lyso_75 CG_Lyso_88 1 3.392252e-03 2.903737e-05 ; 0.452284 9.907379e-02 9.695862e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 685 CG2_Lyso_75 CD1_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 686 CG2_Lyso_75 CD2_Lyso_88 1 2.840928e-03 1.304583e-05 ; 0.407695 1.546639e-01 2.825864e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 687 @@ -38373,8 +42856,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_75 CE2_Lyso_88 1 2.978277e-03 6.760265e-06 ; 0.362521 3.280247e-01 7.941869e-01 1.158500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 689 CG2_Lyso_75 CZ_Lyso_88 1 2.853657e-03 6.161844e-06 ; 0.359516 3.303945e-01 8.312418e-01 6.620750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 584 690 CG2_Lyso_75 OH_Lyso_88 1 1.081519e-03 8.686484e-07 ; 0.304884 3.366388e-01 9.373690e-01 8.486250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 584 691 - CG2_Lyso_75 NH1_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 754 - CG2_Lyso_75 NH2_Lyso_96 1 0.000000e+00 3.266976e-06 ; 0.349016 -3.266976e-06 4.128300e-04 2.499000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 584 755 CG2_Lyso_75 CA_Lyso_100 1 1.499919e-02 2.756787e-04 ; 0.513715 2.040199e-01 7.304968e-02 2.087250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 774 CG2_Lyso_75 CB_Lyso_100 1 6.024115e-03 5.824643e-05 ; 0.461561 1.557604e-01 2.886124e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 584 775 CG2_Lyso_75 CG1_Lyso_100 1 2.850699e-03 6.013787e-06 ; 0.358123 3.378272e-01 9.590522e-01 2.559000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 584 776 @@ -38389,6 +42870,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_75 N_Lyso_77 1 0.000000e+00 9.615481e-07 ; 0.315196 -9.615481e-07 1.000000e+00 9.358790e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 585 598 C_Lyso_75 CA_Lyso_77 1 0.000000e+00 2.508501e-06 ; 0.341417 -2.508501e-06 1.000000e+00 5.185083e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 585 599 C_Lyso_75 C_Lyso_77 1 3.211167e-03 1.337386e-05 ; 0.401112 1.927565e-01 9.965846e-01 2.441482e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 585 600 + C_Lyso_75 O_Lyso_77 1 0.000000e+00 5.493882e-07 ; 0.300831 -5.493882e-07 0.000000e+00 4.227827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 585 601 C_Lyso_75 N_Lyso_78 1 1.642466e-03 2.519347e-06 ; 0.339598 2.676977e-01 9.999720e-01 5.792227e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 585 602 C_Lyso_75 CA_Lyso_78 1 4.065248e-03 1.660285e-05 ; 0.399806 2.488465e-01 9.999567e-01 8.324872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 603 C_Lyso_75 CB_Lyso_78 1 2.374058e-03 7.039872e-06 ; 0.379035 2.001511e-01 9.999861e-01 2.124893e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 604 @@ -38402,15 +42884,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_75 CG_Lyso_79 1 4.498516e-03 1.627508e-05 ; 0.391810 3.108532e-01 9.939214e-01 2.509347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 585 613 C_Lyso_75 CD1_Lyso_79 1 5.121208e-03 2.014650e-05 ; 0.397318 3.254507e-01 8.934748e-01 1.703335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 614 C_Lyso_75 CD2_Lyso_79 1 5.121208e-03 2.014650e-05 ; 0.397318 3.254507e-01 8.934748e-01 1.703335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 615 - C_Lyso_75 OH_Lyso_88 1 0.000000e+00 1.341305e-06 ; 0.324061 -1.341305e-06 4.598650e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 585 691 C_Lyso_75 CD_Lyso_100 1 4.264810e-03 3.290042e-05 ; 0.444512 1.382095e-01 2.058935e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 585 778 O_Lyso_75 O_Lyso_75 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 586 O_Lyso_75 CB_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999577e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 589 O_Lyso_75 CG_Lyso_76 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.138760e-01 6.611765e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 590 O_Lyso_75 CD_Lyso_76 1 0.000000e+00 3.592653e-06 ; 0.351791 -3.592653e-06 3.137922e-03 1.616533e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 586 591 - O_Lyso_75 CZ_Lyso_76 1 0.000000e+00 6.899460e-07 ; 0.306597 -6.899460e-07 5.461525e-04 9.128905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 593 - O_Lyso_75 NH1_Lyso_76 1 0.000000e+00 1.051176e-06 ; 0.317546 -1.051176e-06 5.389725e-04 7.501772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 594 - O_Lyso_75 NH2_Lyso_76 1 0.000000e+00 1.051176e-06 ; 0.317546 -1.051176e-06 5.389725e-04 7.501772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 595 + O_Lyso_75 NE_Lyso_76 1 0.000000e+00 9.461412e-07 ; 0.314772 -9.461412e-07 0.000000e+00 2.046468e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 592 + O_Lyso_75 CZ_Lyso_76 1 0.000000e+00 5.673278e-07 ; 0.301638 -5.673278e-07 5.461525e-04 9.128905e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 593 + O_Lyso_75 NH1_Lyso_76 1 0.000000e+00 5.284276e-07 ; 0.299858 -5.284276e-07 0.000000e+00 2.790623e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 594 + O_Lyso_75 NH2_Lyso_76 1 0.000000e+00 5.284276e-07 ; 0.299858 -5.284276e-07 0.000000e+00 2.790623e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 595 O_Lyso_75 C_Lyso_76 1 0.000000e+00 3.500124e-07 ; 0.289739 -3.500124e-07 9.999805e-01 9.787371e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 596 O_Lyso_75 O_Lyso_76 1 0.000000e+00 2.395985e-06 ; 0.340113 -2.395985e-06 1.000000e+00 8.583081e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 586 597 O_Lyso_75 N_Lyso_77 1 0.000000e+00 1.447486e-06 ; 0.326125 -1.447486e-06 1.000000e+00 5.822728e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 598 @@ -38432,7 +42914,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 CD1_Lyso_79 1 1.563555e-03 2.063393e-06 ; 0.331191 2.961995e-01 9.598399e-01 3.212685e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 614 O_Lyso_75 CD2_Lyso_79 1 1.563555e-03 2.063393e-06 ; 0.331191 2.961995e-01 9.598399e-01 3.212685e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 615 O_Lyso_75 O_Lyso_79 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 617 - O_Lyso_75 N_Lyso_80 1 0.000000e+00 6.053644e-07 ; 0.303274 -6.053644e-07 2.606575e-04 6.130000e-06 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 586 618 O_Lyso_75 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 628 O_Lyso_75 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 633 O_Lyso_75 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 636 @@ -38442,10 +42923,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 667 O_Lyso_75 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 674 O_Lyso_75 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 681 - O_Lyso_75 CE1_Lyso_88 1 0.000000e+00 8.956845e-07 ; 0.313338 -8.956845e-07 8.364375e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 688 - O_Lyso_75 CE2_Lyso_88 1 0.000000e+00 8.956845e-07 ; 0.313338 -8.956845e-07 8.364375e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 689 - O_Lyso_75 CZ_Lyso_88 1 0.000000e+00 1.021574e-06 ; 0.316791 -1.021574e-06 3.089425e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 586 690 - O_Lyso_75 OH_Lyso_88 1 0.000000e+00 4.890802e-07 ; 0.297931 -4.890802e-07 1.499750e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 586 691 O_Lyso_75 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 693 O_Lyso_75 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 586 698 O_Lyso_75 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 586 699 @@ -38462,7 +42939,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_75 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 762 O_Lyso_75 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 767 O_Lyso_75 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 772 - O_Lyso_75 CD_Lyso_100 1 0.000000e+00 1.748486e-06 ; 0.331300 -1.748486e-06 4.974225e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 586 778 O_Lyso_75 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 780 O_Lyso_75 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 785 O_Lyso_75 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 586 788 @@ -38551,19 +43027,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_76 NH2_Lyso_76 1 0.000000e+00 4.018826e-07 ; 0.293095 -4.018826e-07 2.736172e-03 5.898687e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 595 N_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.572124e-06 ; 0.342130 -2.572124e-06 1.000000e+00 9.662135e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 599 N_Lyso_76 C_Lyso_77 1 2.160413e-03 1.103254e-05 ; 0.414976 1.057640e-01 2.698007e-01 3.525140e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 587 600 + N_Lyso_76 O_Lyso_77 1 0.000000e+00 2.794499e-07 ; 0.284354 -2.794499e-07 0.000000e+00 3.440221e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 587 601 N_Lyso_76 N_Lyso_78 1 2.827142e-03 9.791783e-06 ; 0.388973 2.040673e-01 5.263469e-01 1.037259e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 602 N_Lyso_76 CA_Lyso_78 1 1.019724e-02 1.111665e-04 ; 0.470885 2.338466e-01 5.132107e-01 5.702245e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 603 N_Lyso_76 CB_Lyso_78 1 8.001634e-03 8.634539e-05 ; 0.470085 1.853780e-01 4.125186e-01 1.164782e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 604 - N_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.950203e-06 ; 0.354583 -3.950203e-06 4.954250e-05 1.602762e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 605 - N_Lyso_76 CG2_Lyso_78 1 0.000000e+00 2.087026e-06 ; 0.336223 -2.087026e-06 1.309750e-04 6.804572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 606 + N_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.056573e-06 ; 0.335811 -2.056573e-06 4.954250e-05 1.602762e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 605 + N_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.081668e-06 ; 0.318303 -1.081668e-06 1.309750e-04 6.804572e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 606 + N_Lyso_76 CD_Lyso_78 1 0.000000e+00 3.205319e-06 ; 0.348462 -3.205319e-06 0.000000e+00 4.341282e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 607 N_Lyso_76 N_Lyso_79 1 1.710281e-03 6.862943e-06 ; 0.398634 1.065527e-01 1.119664e-02 5.275000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 610 N_Lyso_76 CA_Lyso_79 1 1.117066e-02 1.273606e-04 ; 0.474416 2.449416e-01 1.605461e-01 3.414000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 611 N_Lyso_76 CB_Lyso_79 1 7.937796e-03 5.090203e-05 ; 0.431028 3.094602e-01 5.556219e-01 1.849800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 587 612 N_Lyso_76 CG_Lyso_79 1 9.962078e-03 7.657823e-05 ; 0.444248 3.239922e-01 7.348914e-01 1.131675e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 587 613 N_Lyso_76 CD1_Lyso_79 1 5.088359e-03 2.386853e-05 ; 0.409143 2.711876e-01 2.660336e-01 8.347600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 614 N_Lyso_76 CD2_Lyso_79 1 5.088359e-03 2.386853e-05 ; 0.409143 2.711876e-01 2.660336e-01 8.347600e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 587 615 - N_Lyso_76 NH1_Lyso_80 1 0.000000e+00 1.162998e-06 ; 0.320232 -1.162998e-06 1.677600e-04 1.852575e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 625 - N_Lyso_76 NH2_Lyso_80 1 0.000000e+00 1.162998e-06 ; 0.320232 -1.162998e-06 1.677600e-04 1.852575e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 587 626 CA_Lyso_76 NE_Lyso_76 1 0.000000e+00 2.871064e-06 ; 0.345279 -2.871064e-06 9.999773e-01 9.996732e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 592 CA_Lyso_76 CZ_Lyso_76 1 0.000000e+00 3.108581e-06 ; 0.347574 -3.108581e-06 7.924011e-01 5.270060e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 588 593 CA_Lyso_76 NH1_Lyso_76 1 0.000000e+00 2.208518e-06 ; 0.337812 -2.208518e-06 3.369015e-02 1.922544e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 594 @@ -38573,9 +43049,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_76 N_Lyso_78 1 0.000000e+00 9.808160e-06 ; 0.382501 -9.808160e-06 9.999976e-01 3.208904e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 602 CA_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.463938e-05 ; 0.433987 -4.463938e-05 1.000000e+00 3.199481e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 603 CA_Lyso_76 CB_Lyso_78 1 6.508155e-03 1.475271e-04 ; 0.531989 7.177678e-02 9.876080e-01 2.481693e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 604 - CA_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.548991e-05 ; 0.425770 -3.548991e-05 6.710350e-04 1.723124e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 605 + CA_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.177394e-05 ; 0.421864 -3.177394e-05 6.710350e-04 1.723124e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 605 CA_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.310143e-04 ; 0.512846 -3.310143e-04 6.079550e-03 6.301007e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 588 606 + CA_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.706942e-05 ; 0.400576 -1.706942e-05 0.000000e+00 5.842171e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 588 607 CA_Lyso_76 C_Lyso_78 1 9.297041e-03 1.240794e-04 ; 0.487034 1.741526e-01 7.041528e-01 2.467622e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 588 608 + CA_Lyso_76 O_Lyso_78 1 0.000000e+00 2.612743e-06 ; 0.342577 -2.612743e-06 0.000000e+00 3.409584e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 588 609 CA_Lyso_76 N_Lyso_79 1 5.488997e-03 2.546057e-05 ; 0.408378 2.958407e-01 9.994329e-01 3.368382e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 588 610 CA_Lyso_76 CA_Lyso_79 1 8.685640e-03 7.643909e-05 ; 0.454380 2.467335e-01 9.999964e-01 8.670685e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 588 611 CA_Lyso_76 CB_Lyso_79 1 4.011042e-03 1.594935e-05 ; 0.398029 2.521805e-01 9.995091e-01 7.804070e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 588 612 @@ -38596,12 +43074,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_76 NH1_Lyso_76 1 0.000000e+00 9.752031e-07 ; 0.315567 -9.752031e-07 8.727781e-01 6.626453e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 594 CB_Lyso_76 NH2_Lyso_76 1 0.000000e+00 9.752031e-07 ; 0.315567 -9.752031e-07 8.727781e-01 6.626453e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 595 CB_Lyso_76 C_Lyso_77 1 0.000000e+00 1.146378e-04 ; 0.469473 -1.146378e-04 1.073654e-02 4.716212e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 589 600 + CB_Lyso_76 O_Lyso_77 1 0.000000e+00 2.172581e-06 ; 0.337350 -2.172581e-06 0.000000e+00 3.029851e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 589 601 + CB_Lyso_76 N_Lyso_78 1 0.000000e+00 3.534666e-06 ; 0.351314 -3.534666e-06 0.000000e+00 1.264261e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 602 + CB_Lyso_76 CA_Lyso_78 1 0.000000e+00 2.726038e-05 ; 0.416512 -2.726038e-05 0.000000e+00 1.287754e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 603 + CB_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.164818e-05 ; 0.421725 -3.164818e-05 0.000000e+00 1.104799e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 604 + CB_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.324719e-05 ; 0.411021 -2.324719e-05 0.000000e+00 8.118026e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 605 + CB_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.700147e-05 ; 0.400443 -1.700147e-05 0.000000e+00 2.886324e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 606 + CB_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.184450e-05 ; 0.388561 -1.184450e-05 0.000000e+00 4.124558e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 607 + CB_Lyso_76 C_Lyso_78 1 0.000000e+00 3.393766e-06 ; 0.350125 -3.393766e-06 0.000000e+00 2.244717e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 589 608 + CB_Lyso_76 O_Lyso_78 1 0.000000e+00 2.797192e-06 ; 0.344530 -2.797192e-06 0.000000e+00 3.613251e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 589 609 + CB_Lyso_76 N_Lyso_79 1 0.000000e+00 3.963955e-06 ; 0.354686 -3.963955e-06 0.000000e+00 2.405122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 589 610 CB_Lyso_76 CA_Lyso_79 1 9.590742e-03 2.223315e-04 ; 0.533980 1.034293e-01 6.358639e-02 8.689775e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 611 CB_Lyso_76 CB_Lyso_79 1 9.702936e-03 1.252340e-04 ; 0.484325 1.879420e-01 3.002325e-01 8.069217e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 612 CB_Lyso_76 CG_Lyso_79 1 7.621466e-03 1.485955e-04 ; 0.518793 9.772629e-02 1.629004e-01 2.484427e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 613 CB_Lyso_76 CD1_Lyso_79 1 3.730654e-03 3.579350e-05 ; 0.460967 9.720884e-02 9.034701e-02 1.391689e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 614 CB_Lyso_76 CD2_Lyso_79 1 3.730654e-03 3.579350e-05 ; 0.460967 9.720884e-02 9.034701e-02 1.391689e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 589 615 - CB_Lyso_76 CA_Lyso_80 1 0.000000e+00 3.419535e-05 ; 0.424454 -3.419535e-05 8.829025e-04 8.721725e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 589 619 CB_Lyso_76 CB_Lyso_80 1 7.701826e-03 1.177023e-04 ; 0.498156 1.259919e-01 1.627571e-02 9.621425e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 620 CB_Lyso_76 CG_Lyso_80 1 1.139782e-02 1.440770e-04 ; 0.482646 2.254180e-01 1.537336e-01 2.008895e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 621 CB_Lyso_76 CD_Lyso_80 1 7.995808e-03 6.441943e-05 ; 0.447740 2.481120e-01 2.998650e-01 2.531982e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 589 622 @@ -38614,12 +43101,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_76 O_Lyso_76 1 0.000000e+00 3.533528e-06 ; 0.351305 -3.533528e-06 9.992295e-01 9.656107e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 597 CG_Lyso_76 N_Lyso_77 1 0.000000e+00 1.068341e-05 ; 0.385235 -1.068341e-05 9.990028e-01 9.889964e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 598 CG_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.870848e-05 ; 0.418313 -2.870848e-05 5.034866e-01 5.181695e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 599 + CG_Lyso_76 C_Lyso_77 1 0.000000e+00 5.925875e-06 ; 0.366772 -5.925875e-06 0.000000e+00 1.815312e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 590 600 + CG_Lyso_76 O_Lyso_77 1 0.000000e+00 4.086978e-06 ; 0.355591 -4.086978e-06 0.000000e+00 1.610735e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 601 + CG_Lyso_76 N_Lyso_78 1 0.000000e+00 3.505054e-06 ; 0.351068 -3.505054e-06 0.000000e+00 3.269316e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 602 + CG_Lyso_76 CA_Lyso_78 1 0.000000e+00 2.478048e-05 ; 0.413215 -2.478048e-05 0.000000e+00 5.622521e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 603 + CG_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.196253e-05 ; 0.422072 -3.196253e-05 0.000000e+00 5.937754e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 604 + CG_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.309038e-05 ; 0.410789 -2.309038e-05 0.000000e+00 5.600287e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 605 + CG_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.419602e-05 ; 0.394470 -1.419602e-05 0.000000e+00 2.131887e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 606 + CG_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.067879e-05 ; 0.385221 -1.067879e-05 0.000000e+00 3.216856e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 607 + CG_Lyso_76 C_Lyso_78 1 0.000000e+00 3.193365e-06 ; 0.348354 -3.193365e-06 0.000000e+00 1.288298e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 590 608 + CG_Lyso_76 O_Lyso_78 1 0.000000e+00 3.907177e-06 ; 0.354260 -3.907177e-06 0.000000e+00 2.045578e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 590 609 CG_Lyso_76 CA_Lyso_79 1 0.000000e+00 1.245812e-04 ; 0.472739 -1.245812e-04 6.746102e-03 6.436925e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 611 CG_Lyso_76 CB_Lyso_79 1 8.036702e-03 1.063976e-04 ; 0.486380 1.517624e-01 1.185957e-01 6.394332e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 612 CG_Lyso_76 CG_Lyso_79 1 0.000000e+00 8.791556e-05 ; 0.459204 -8.791556e-05 9.335281e-02 2.437428e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 613 CG_Lyso_76 CD1_Lyso_79 1 2.562713e-03 1.634098e-05 ; 0.430622 1.004759e-01 1.047742e-01 1.515584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 614 CG_Lyso_76 CD2_Lyso_79 1 2.562713e-03 1.634098e-05 ; 0.430622 1.004759e-01 1.047742e-01 1.515584e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 590 615 - CG_Lyso_76 N_Lyso_80 1 0.000000e+00 6.757046e-06 ; 0.370806 -6.757046e-06 5.987500e-06 1.293900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 590 618 CG_Lyso_76 CA_Lyso_80 1 1.331107e-02 3.049914e-04 ; 0.532941 1.452374e-01 2.357079e-02 1.235615e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 590 619 CG_Lyso_76 CB_Lyso_80 1 1.256247e-02 1.537118e-04 ; 0.480034 2.566745e-01 2.012108e-01 1.269372e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 620 CG_Lyso_76 CG_Lyso_80 1 5.574175e-03 3.149386e-05 ; 0.422028 2.466467e-01 2.793350e-01 2.426085e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 590 621 @@ -38632,13 +43128,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_76 O_Lyso_76 1 0.000000e+00 1.371799e-06 ; 0.324669 -1.371799e-06 2.409830e-01 2.916402e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 597 CD_Lyso_76 N_Lyso_77 1 0.000000e+00 8.396244e-06 ; 0.377578 -8.396244e-06 1.724369e-01 3.253782e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 598 CD_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.295351e-05 ; 0.410586 -2.295351e-05 1.959833e-02 1.179864e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 599 - CD_Lyso_76 C_Lyso_77 1 0.000000e+00 9.083572e-06 ; 0.380062 -9.083572e-06 4.150000e-06 2.518175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 600 + CD_Lyso_76 C_Lyso_77 1 0.000000e+00 3.420127e-06 ; 0.350351 -3.420127e-06 4.150000e-06 2.518175e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 600 + CD_Lyso_76 O_Lyso_77 1 0.000000e+00 2.110067e-06 ; 0.336531 -2.110067e-06 0.000000e+00 6.353397e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 601 + CD_Lyso_76 N_Lyso_78 1 0.000000e+00 1.800907e-06 ; 0.332117 -1.800907e-06 0.000000e+00 6.650402e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 602 + CD_Lyso_76 CA_Lyso_78 1 0.000000e+00 1.783303e-05 ; 0.402040 -1.783303e-05 0.000000e+00 2.484927e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 603 + CD_Lyso_76 CB_Lyso_78 1 0.000000e+00 2.615172e-05 ; 0.415074 -2.615172e-05 0.000000e+00 4.637310e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 604 + CD_Lyso_76 CG1_Lyso_78 1 0.000000e+00 1.587283e-05 ; 0.398157 -1.587283e-05 0.000000e+00 4.341079e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 605 + CD_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.429485e-05 ; 0.394698 -1.429485e-05 0.000000e+00 1.726191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 606 + CD_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.128032e-05 ; 0.386984 -1.128032e-05 0.000000e+00 3.127426e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 607 + CD_Lyso_76 C_Lyso_78 1 0.000000e+00 2.145097e-06 ; 0.336993 -2.145097e-06 0.000000e+00 6.183210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 608 + CD_Lyso_76 O_Lyso_78 1 0.000000e+00 2.589059e-06 ; 0.342317 -2.589059e-06 0.000000e+00 1.488061e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 591 609 CD_Lyso_76 CA_Lyso_79 1 0.000000e+00 6.365697e-05 ; 0.447013 -6.365697e-05 1.959621e-02 6.086275e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 611 CD_Lyso_76 CB_Lyso_79 1 1.876578e-03 1.065507e-05 ; 0.422375 8.262605e-02 3.160314e-02 6.445055e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 612 CD_Lyso_76 CG_Lyso_79 1 0.000000e+00 5.257500e-05 ; 0.439945 -5.257500e-05 1.952230e-02 2.558552e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 613 CD_Lyso_76 CD1_Lyso_79 1 0.000000e+00 4.563766e-06 ; 0.358875 -4.563766e-06 2.124244e-02 2.055047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 614 CD_Lyso_76 CD2_Lyso_79 1 0.000000e+00 4.563766e-06 ; 0.358875 -4.563766e-06 2.124244e-02 2.055047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 591 615 - CD_Lyso_76 C_Lyso_79 1 0.000000e+00 6.415461e-06 ; 0.369206 -6.415461e-06 1.324552e-03 5.981575e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 616 CD_Lyso_76 CA_Lyso_80 1 8.429526e-03 1.511589e-04 ; 0.511609 1.175202e-01 1.780409e-02 1.855267e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 591 619 CD_Lyso_76 CB_Lyso_80 1 4.402302e-03 3.748113e-05 ; 0.451879 1.292668e-01 2.759293e-02 2.293605e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 620 CD_Lyso_76 CG_Lyso_80 1 3.867677e-03 2.270096e-05 ; 0.424716 1.647389e-01 8.902740e-02 3.739427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 591 621 @@ -38647,15 +43151,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_76 CZ_Lyso_80 1 1.612007e-03 2.857479e-06 ; 0.347885 2.273478e-01 2.727697e-01 3.434450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 591 624 CD_Lyso_76 NH1_Lyso_80 1 1.085150e-03 1.465540e-06 ; 0.332469 2.008730e-01 2.386469e-01 5.001100e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 625 CD_Lyso_76 NH2_Lyso_80 1 1.085150e-03 1.465540e-06 ; 0.332469 2.008730e-01 2.386469e-01 5.001100e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 591 626 + CD_Lyso_76 ND2_Lyso_81 1 0.000000e+00 6.508437e-06 ; 0.369649 -6.508437e-06 0.000000e+00 1.730837e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 591 634 NE_Lyso_76 C_Lyso_76 1 0.000000e+00 9.033086e-07 ; 0.313559 -9.033086e-07 5.714587e-02 9.056689e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 596 NE_Lyso_76 O_Lyso_76 1 0.000000e+00 1.140172e-07 ; 0.263885 -1.140172e-07 1.759527e-02 2.196237e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 597 NE_Lyso_76 N_Lyso_77 1 0.000000e+00 6.196840e-07 ; 0.303865 -6.196840e-07 2.193237e-03 1.804556e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 598 - NE_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.937121e-06 ; 0.334141 -1.937121e-06 5.950225e-04 6.062947e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 599 + NE_Lyso_76 CA_Lyso_77 1 0.000000e+00 1.440189e-06 ; 0.325988 -1.440189e-06 5.950225e-04 6.062947e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 599 + NE_Lyso_76 C_Lyso_77 1 0.000000e+00 1.633334e-06 ; 0.329425 -1.633334e-06 0.000000e+00 2.480162e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 600 + NE_Lyso_76 O_Lyso_77 1 0.000000e+00 5.331611e-07 ; 0.300081 -5.331611e-07 0.000000e+00 1.447270e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 601 + NE_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.755157e-06 ; 0.378898 -8.755157e-06 0.000000e+00 3.993070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 603 + NE_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.021847e-06 ; 0.361747 -5.021847e-06 0.000000e+00 1.220395e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 604 + NE_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.340688e-06 ; 0.349666 -3.340688e-06 0.000000e+00 1.094164e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 605 + NE_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.116953e-06 ; 0.355807 -4.116953e-06 0.000000e+00 6.000922e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 606 + NE_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.999422e-06 ; 0.335024 -1.999422e-06 0.000000e+00 1.065669e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 607 + NE_Lyso_76 C_Lyso_78 1 0.000000e+00 1.515585e-06 ; 0.327377 -1.515585e-06 0.000000e+00 1.488128e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 592 608 + NE_Lyso_76 O_Lyso_78 1 0.000000e+00 5.704903e-07 ; 0.301778 -5.704903e-07 0.000000e+00 4.951352e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 592 609 NE_Lyso_76 CB_Lyso_79 1 2.407372e-03 1.204668e-05 ; 0.413575 1.202704e-01 1.457895e-02 1.375542e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 612 NE_Lyso_76 CG_Lyso_79 1 0.000000e+00 2.435169e-05 ; 0.412614 -2.435169e-05 7.057825e-03 7.630525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 592 613 NE_Lyso_76 CD1_Lyso_79 1 0.000000e+00 3.057303e-06 ; 0.347092 -3.057303e-06 1.146850e-02 8.019102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 614 NE_Lyso_76 CD2_Lyso_79 1 0.000000e+00 3.057303e-06 ; 0.347092 -3.057303e-06 1.146850e-02 8.019102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 592 615 - NE_Lyso_76 N_Lyso_80 1 0.000000e+00 1.412446e-06 ; 0.325460 -1.412446e-06 2.599750e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 618 NE_Lyso_76 CB_Lyso_80 1 1.874838e-03 8.958934e-06 ; 0.410408 9.808692e-02 9.513475e-03 5.170125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 620 NE_Lyso_76 CG_Lyso_80 1 8.990678e-04 1.681897e-06 ; 0.351022 1.201505e-01 1.454534e-02 1.180055e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 621 NE_Lyso_76 CD_Lyso_80 1 1.623420e-03 3.878617e-06 ; 0.365629 1.698733e-01 4.412042e-02 1.678855e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 592 622 @@ -38665,15 +43178,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_76 NH2_Lyso_80 1 1.156122e-03 1.412487e-06 ; 0.326962 2.365720e-01 1.366642e-01 1.114052e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 592 626 CZ_Lyso_76 C_Lyso_76 1 0.000000e+00 1.400551e-06 ; 0.325231 -1.400551e-06 1.637022e-02 9.021175e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 596 CZ_Lyso_76 O_Lyso_76 1 0.000000e+00 9.561308e-07 ; 0.315048 -9.561308e-07 1.337597e-02 5.344510e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 597 - CZ_Lyso_76 N_Lyso_77 1 0.000000e+00 6.733883e-07 ; 0.305977 -6.733883e-07 1.000085e-03 6.072435e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 598 - CZ_Lyso_76 CA_Lyso_77 1 0.000000e+00 8.089922e-06 ; 0.376411 -8.089922e-06 8.426150e-04 5.168220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 599 + CZ_Lyso_76 N_Lyso_77 1 0.000000e+00 5.892102e-07 ; 0.302591 -5.892102e-07 1.000085e-03 6.072435e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 598 + CZ_Lyso_76 CA_Lyso_77 1 0.000000e+00 7.570520e-06 ; 0.374335 -7.570520e-06 8.426150e-04 5.168220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 599 + CZ_Lyso_76 C_Lyso_77 1 0.000000e+00 2.713344e-06 ; 0.343657 -2.713344e-06 0.000000e+00 1.923655e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 600 + CZ_Lyso_76 O_Lyso_77 1 0.000000e+00 1.037149e-06 ; 0.317190 -1.037149e-06 0.000000e+00 8.716170e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 601 + CZ_Lyso_76 CA_Lyso_78 1 0.000000e+00 1.500374e-05 ; 0.396293 -1.500374e-05 0.000000e+00 3.833095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 603 + CZ_Lyso_76 CB_Lyso_78 1 0.000000e+00 6.972764e-06 ; 0.371778 -6.972764e-06 0.000000e+00 1.128701e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 604 + CZ_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.466231e-06 ; 0.350742 -3.466231e-06 0.000000e+00 9.295857e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 605 + CZ_Lyso_76 CG2_Lyso_78 1 0.000000e+00 2.858888e-06 ; 0.345157 -2.858888e-06 0.000000e+00 7.073800e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 606 + CZ_Lyso_76 CD_Lyso_78 1 0.000000e+00 3.077082e-06 ; 0.347279 -3.077082e-06 0.000000e+00 1.193470e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 607 + CZ_Lyso_76 O_Lyso_78 1 0.000000e+00 9.485049e-07 ; 0.314838 -9.485049e-07 0.000000e+00 3.769780e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 609 CZ_Lyso_76 CA_Lyso_79 1 2.860678e-03 2.384231e-05 ; 0.450277 8.580835e-02 1.110867e-02 2.130905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 611 CZ_Lyso_76 CB_Lyso_79 1 1.315982e-03 3.570653e-06 ; 0.373465 1.212530e-01 2.668063e-02 2.587548e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 612 CZ_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.491325e-06 ; 0.381456 -9.491325e-06 2.245720e-02 1.230013e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 613 CZ_Lyso_76 CD1_Lyso_79 1 0.000000e+00 1.443174e-06 ; 0.326044 -1.443174e-06 2.345286e-02 1.285381e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 614 CZ_Lyso_76 CD2_Lyso_79 1 0.000000e+00 1.443174e-06 ; 0.326044 -1.443174e-06 2.345286e-02 1.285381e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 593 615 CZ_Lyso_76 C_Lyso_79 1 1.429797e-03 6.698327e-06 ; 0.409055 7.629966e-02 6.255523e-03 2.494225e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 616 - CZ_Lyso_76 O_Lyso_79 1 0.000000e+00 1.179093e-06 ; 0.320599 -1.179093e-06 8.884750e-05 7.229850e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 593 617 CZ_Lyso_76 N_Lyso_80 1 9.627360e-04 3.046683e-06 ; 0.383166 7.605490e-02 6.226130e-03 1.715750e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 618 CZ_Lyso_76 CA_Lyso_80 1 2.833781e-03 1.833890e-05 ; 0.431686 1.094711e-01 1.184339e-02 1.102862e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 593 619 CZ_Lyso_76 CB_Lyso_80 1 1.618127e-03 5.247763e-06 ; 0.384734 1.247358e-01 1.588705e-02 1.272052e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 593 620 @@ -38683,11 +43203,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_76 CZ_Lyso_80 1 1.124904e-03 2.024803e-06 ; 0.348774 1.562384e-01 4.836232e-02 2.392362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 593 624 CZ_Lyso_76 NH1_Lyso_80 1 8.568873e-04 1.056243e-06 ; 0.327446 1.737895e-01 6.856880e-02 2.419762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 625 CZ_Lyso_76 NH2_Lyso_80 1 8.568873e-04 1.056243e-06 ; 0.327446 1.737895e-01 6.856880e-02 2.419762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 593 626 + CZ_Lyso_76 ND2_Lyso_81 1 0.000000e+00 2.645423e-06 ; 0.342932 -2.645423e-06 0.000000e+00 1.626320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 593 634 NH1_Lyso_76 C_Lyso_76 1 0.000000e+00 1.086800e-06 ; 0.318429 -1.086800e-06 7.728872e-03 7.770885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 594 596 NH1_Lyso_76 O_Lyso_76 1 0.000000e+00 2.108830e-07 ; 0.277760 -2.108830e-07 8.526552e-03 4.540440e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 597 - NH1_Lyso_76 N_Lyso_77 1 0.000000e+00 1.018119e-06 ; 0.316701 -1.018119e-06 4.954425e-04 9.466150e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 598 - NH1_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.929614e-06 ; 0.345860 -2.929614e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 599 - NH1_Lyso_76 N_Lyso_79 1 0.000000e+00 1.178563e-06 ; 0.320587 -1.178563e-06 1.493350e-04 4.293750e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 610 + NH1_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.333908e-06 ; 0.339370 -2.333908e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 599 + NH1_Lyso_76 O_Lyso_77 1 0.000000e+00 5.634483e-07 ; 0.301466 -5.634483e-07 0.000000e+00 4.498142e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 601 + NH1_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.611453e-06 ; 0.378376 -8.611453e-06 0.000000e+00 3.526985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 603 + NH1_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.432285e-06 ; 0.364123 -5.432285e-06 0.000000e+00 1.058977e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 604 + NH1_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.724525e-06 ; 0.352849 -3.724525e-06 0.000000e+00 8.358012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 605 + NH1_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.190001e-06 ; 0.348323 -3.190001e-06 0.000000e+00 4.185525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 594 606 + NH1_Lyso_76 CD_Lyso_78 1 0.000000e+00 4.451051e-06 ; 0.358128 -4.451051e-06 0.000000e+00 9.077760e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 594 607 + NH1_Lyso_76 O_Lyso_78 1 0.000000e+00 5.038643e-07 ; 0.298671 -5.038643e-07 0.000000e+00 1.996545e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 594 609 NH1_Lyso_76 CA_Lyso_79 1 2.163360e-03 1.188185e-05 ; 0.420042 9.847219e-02 1.366270e-02 2.054032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 611 NH1_Lyso_76 CB_Lyso_79 1 6.818854e-04 9.410700e-07 ; 0.333671 1.235210e-01 2.718078e-02 2.523482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 594 612 NH1_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.969229e-06 ; 0.383020 -9.969229e-06 2.243270e-02 8.962757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 594 613 @@ -38702,12 +43228,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_76 NE_Lyso_80 1 6.216515e-04 7.492394e-07 ; 0.326221 1.289476e-01 1.736299e-02 1.452155e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 623 NH1_Lyso_76 CZ_Lyso_80 1 5.418279e-04 5.527100e-07 ; 0.317278 1.327900e-01 4.074455e-02 3.164807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 594 624 NH1_Lyso_76 NH1_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 625 - NH1_Lyso_76 NH2_Lyso_80 1 3.646730e-04 2.687224e-07 ; 0.300538 1.237210e-01 4.289463e-02 3.967072e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 626 + NH1_Lyso_76 NH2_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 594 626 + NH1_Lyso_76 ND2_Lyso_81 1 0.000000e+00 1.549612e-06 ; 0.327983 -1.549612e-06 0.000000e+00 1.730232e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 594 634 NH2_Lyso_76 C_Lyso_76 1 0.000000e+00 1.086800e-06 ; 0.318429 -1.086800e-06 7.728872e-03 7.770885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 595 596 NH2_Lyso_76 O_Lyso_76 1 0.000000e+00 2.108830e-07 ; 0.277760 -2.108830e-07 8.526552e-03 4.540440e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 597 - NH2_Lyso_76 N_Lyso_77 1 0.000000e+00 1.018119e-06 ; 0.316701 -1.018119e-06 4.954425e-04 9.466150e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 598 - NH2_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.929614e-06 ; 0.345860 -2.929614e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 599 - NH2_Lyso_76 N_Lyso_79 1 0.000000e+00 1.178563e-06 ; 0.320587 -1.178563e-06 1.493350e-04 4.293750e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 610 + NH2_Lyso_76 CA_Lyso_77 1 0.000000e+00 2.333908e-06 ; 0.339370 -2.333908e-06 4.991000e-04 6.897427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 599 + NH2_Lyso_76 O_Lyso_77 1 0.000000e+00 5.634483e-07 ; 0.301466 -5.634483e-07 0.000000e+00 4.498142e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 601 + NH2_Lyso_76 CA_Lyso_78 1 0.000000e+00 8.611453e-06 ; 0.378376 -8.611453e-06 0.000000e+00 3.526985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 603 + NH2_Lyso_76 CB_Lyso_78 1 0.000000e+00 5.432285e-06 ; 0.364123 -5.432285e-06 0.000000e+00 1.058977e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 604 + NH2_Lyso_76 CG1_Lyso_78 1 0.000000e+00 3.724525e-06 ; 0.352849 -3.724525e-06 0.000000e+00 8.358012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 605 + NH2_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.190001e-06 ; 0.348323 -3.190001e-06 0.000000e+00 4.185525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 595 606 + NH2_Lyso_76 CD_Lyso_78 1 0.000000e+00 4.451051e-06 ; 0.358128 -4.451051e-06 0.000000e+00 9.077760e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 595 607 + NH2_Lyso_76 O_Lyso_78 1 0.000000e+00 5.038643e-07 ; 0.298671 -5.038643e-07 0.000000e+00 1.996545e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 595 609 NH2_Lyso_76 CA_Lyso_79 1 2.163360e-03 1.188185e-05 ; 0.420042 9.847219e-02 1.366270e-02 2.054032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 611 NH2_Lyso_76 CB_Lyso_79 1 6.818854e-04 9.410700e-07 ; 0.333671 1.235210e-01 2.718078e-02 2.523482e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 595 612 NH2_Lyso_76 CG_Lyso_79 1 0.000000e+00 9.969229e-06 ; 0.383020 -9.969229e-06 2.243270e-02 8.962757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 595 613 @@ -38723,13 +43255,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_76 CZ_Lyso_80 1 5.418279e-04 5.527100e-07 ; 0.317278 1.327900e-01 4.074455e-02 3.164807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 595 624 NH2_Lyso_76 NH1_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 625 NH2_Lyso_76 NH2_Lyso_80 1 3.877669e-04 2.826236e-07 ; 0.299990 1.330066e-01 3.857081e-02 2.983503e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 595 626 + NH2_Lyso_76 ND2_Lyso_81 1 0.000000e+00 1.549612e-06 ; 0.327983 -1.549612e-06 0.000000e+00 1.730232e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 595 634 C_Lyso_76 O_Lyso_77 1 0.000000e+00 7.151417e-06 ; 0.372563 -7.151417e-06 9.999871e-01 8.801811e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 596 601 C_Lyso_76 N_Lyso_78 1 0.000000e+00 1.935782e-06 ; 0.334122 -1.935782e-06 1.000000e+00 9.296700e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 602 C_Lyso_76 CA_Lyso_78 1 0.000000e+00 6.028017e-06 ; 0.367295 -6.028017e-06 1.000000e+00 6.306277e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 603 C_Lyso_76 CB_Lyso_78 1 3.514345e-03 4.169325e-05 ; 0.477570 7.405650e-02 9.295017e-01 2.235435e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 604 - C_Lyso_76 CG1_Lyso_78 1 0.000000e+00 6.785206e-06 ; 0.370934 -6.785206e-06 4.854050e-04 1.434001e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 605 - C_Lyso_76 CG2_Lyso_78 1 0.000000e+00 4.626864e-06 ; 0.359286 -4.626864e-06 2.600450e-04 4.924323e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 606 + C_Lyso_76 CG1_Lyso_78 1 0.000000e+00 5.731856e-06 ; 0.365756 -5.731856e-06 4.854050e-04 1.434001e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 605 + C_Lyso_76 CG2_Lyso_78 1 0.000000e+00 3.390049e-06 ; 0.350093 -3.390049e-06 2.600450e-04 4.924323e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 606 + C_Lyso_76 CD_Lyso_78 1 0.000000e+00 2.590804e-06 ; 0.342336 -2.590804e-06 0.000000e+00 2.056218e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 596 607 C_Lyso_76 C_Lyso_78 1 3.132502e-03 1.501105e-05 ; 0.410601 1.634224e-01 9.406513e-01 4.052398e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 596 608 + C_Lyso_76 O_Lyso_78 1 0.000000e+00 5.161220e-07 ; 0.299270 -5.161220e-07 0.000000e+00 3.337765e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 596 609 C_Lyso_76 N_Lyso_79 1 1.846540e-03 3.154692e-06 ; 0.345753 2.702094e-01 9.993417e-01 5.515460e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 610 C_Lyso_76 CA_Lyso_79 1 4.741582e-03 2.153370e-05 ; 0.406942 2.610165e-01 9.994818e-01 6.583662e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 596 611 C_Lyso_76 CB_Lyso_79 1 4.021026e-03 1.476184e-05 ; 0.392766 2.738250e-01 9.938843e-01 5.116675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 612 @@ -38746,15 +43281,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_76 CZ_Lyso_80 1 2.747035e-03 6.301127e-06 ; 0.363155 2.993989e-01 4.578229e-01 5.120925e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 596 624 C_Lyso_76 NH1_Lyso_80 1 1.515682e-03 1.976285e-06 ; 0.330527 2.906073e-01 3.865685e-01 4.722475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 625 C_Lyso_76 NH2_Lyso_80 1 1.515682e-03 1.976285e-06 ; 0.330527 2.906073e-01 3.865685e-01 4.722475e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 596 626 - C_Lyso_76 CB_Lyso_108 1 0.000000e+00 1.007778e-05 ; 0.383366 -1.007778e-05 3.014250e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 596 838 - C_Lyso_76 OE1_Lyso_108 1 0.000000e+00 7.778164e-07 ; 0.309675 -7.778164e-07 4.993975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 596 841 - C_Lyso_76 OE2_Lyso_108 1 0.000000e+00 7.778164e-07 ; 0.309675 -7.778164e-07 4.993975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 596 842 O_Lyso_76 O_Lyso_76 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 597 O_Lyso_76 C_Lyso_77 1 0.000000e+00 3.466610e-07 ; 0.289507 -3.466610e-07 1.000000e+00 9.972543e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 600 O_Lyso_76 O_Lyso_77 1 0.000000e+00 3.354324e-06 ; 0.349784 -3.354324e-06 9.999998e-01 9.613768e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 601 O_Lyso_76 N_Lyso_78 1 0.000000e+00 2.166684e-06 ; 0.337274 -2.166684e-06 9.948396e-01 4.397911e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 602 O_Lyso_76 CA_Lyso_78 1 0.000000e+00 4.008987e-06 ; 0.355020 -4.008987e-06 9.752836e-01 2.538309e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 597 603 O_Lyso_76 CB_Lyso_78 1 0.000000e+00 3.953465e-05 ; 0.429617 -3.953465e-05 1.978489e-02 8.286296e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 597 604 + O_Lyso_76 CG1_Lyso_78 1 0.000000e+00 2.441136e-06 ; 0.340643 -2.441136e-06 0.000000e+00 7.767238e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 597 605 + O_Lyso_76 CG2_Lyso_78 1 0.000000e+00 1.927230e-06 ; 0.333998 -1.927230e-06 0.000000e+00 2.941260e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 597 606 + O_Lyso_76 CD_Lyso_78 1 0.000000e+00 1.361441e-06 ; 0.324464 -1.361441e-06 0.000000e+00 2.213678e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 597 607 O_Lyso_76 C_Lyso_78 1 1.698083e-03 3.970995e-06 ; 0.364326 1.815343e-01 7.730703e-01 2.350400e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 608 O_Lyso_76 O_Lyso_78 1 0.000000e+00 5.856483e-05 ; 0.443918 -5.856483e-05 2.956049e-01 1.322722e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 609 O_Lyso_76 N_Lyso_79 1 6.781098e-04 4.418503e-07 ; 0.294439 2.601746e-01 9.888030e-01 6.619692e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 610 @@ -38774,8 +43309,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_76 CZ_Lyso_80 1 1.295500e-03 1.451639e-06 ; 0.322283 2.890388e-01 3.750752e-01 9.946625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 597 624 O_Lyso_76 NH1_Lyso_80 1 5.689243e-04 3.567435e-07 ; 0.292561 2.268260e-01 1.148272e-01 1.460380e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 625 O_Lyso_76 NH2_Lyso_80 1 5.689243e-04 3.567435e-07 ; 0.292561 2.268260e-01 1.148272e-01 1.460380e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 626 - O_Lyso_76 O_Lyso_80 1 0.000000e+00 5.385206e-06 ; 0.363859 -5.385206e-06 7.935000e-06 1.154635e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 597 628 - O_Lyso_76 N_Lyso_81 1 0.000000e+00 8.117922e-07 ; 0.310780 -8.117922e-07 1.563000e-05 5.604000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 597 629 + O_Lyso_76 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 628 O_Lyso_76 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 633 O_Lyso_76 O_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 636 O_Lyso_76 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 597 641 @@ -38884,12 +43418,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_77 CA_Lyso_78 1 0.000000e+00 5.095313e-06 ; 0.362185 -5.095313e-06 1.000000e+00 9.998704e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 603 N_Lyso_77 CB_Lyso_78 1 0.000000e+00 1.262512e-05 ; 0.390634 -1.262512e-05 9.911831e-01 3.111477e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 604 N_Lyso_77 CG1_Lyso_78 1 0.000000e+00 3.187776e-06 ; 0.348303 -3.187776e-06 1.762922e-03 1.914306e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 605 - N_Lyso_77 CG2_Lyso_78 1 0.000000e+00 3.266740e-06 ; 0.349014 -3.266740e-06 5.496500e-05 5.991692e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 606 + N_Lyso_77 CG2_Lyso_78 1 0.000000e+00 1.897345e-06 ; 0.333564 -1.897345e-06 5.496500e-05 5.991692e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 606 + N_Lyso_77 CD_Lyso_78 1 0.000000e+00 1.507607e-06 ; 0.327233 -1.507607e-06 0.000000e+00 1.093644e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 607 N_Lyso_77 C_Lyso_78 1 2.368869e-03 1.157353e-05 ; 0.411928 1.212150e-01 4.915619e-01 4.770764e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 598 608 + N_Lyso_77 O_Lyso_78 1 0.000000e+00 2.212173e-07 ; 0.278870 -2.212173e-07 0.000000e+00 1.504536e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 598 609 N_Lyso_77 N_Lyso_79 1 3.115979e-03 9.583260e-06 ; 0.381347 2.532887e-01 7.595042e-01 5.805020e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 598 610 N_Lyso_77 CA_Lyso_79 1 1.169407e-02 1.189853e-04 ; 0.465502 2.873280e-01 6.530121e-01 2.592560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 611 N_Lyso_77 CB_Lyso_79 1 4.944197e-03 3.792047e-05 ; 0.444082 1.611602e-01 3.202142e-02 1.096472e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 612 - N_Lyso_77 CG_Lyso_79 1 0.000000e+00 5.779446e-06 ; 0.366008 -5.779446e-06 1.264325e-04 9.662620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 613 + N_Lyso_77 CG_Lyso_79 1 0.000000e+00 2.962132e-06 ; 0.346179 -2.962132e-06 1.264325e-04 9.662620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 613 + N_Lyso_77 CD1_Lyso_79 1 0.000000e+00 3.077953e-06 ; 0.347287 -3.077953e-06 0.000000e+00 3.203912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 614 + N_Lyso_77 CD2_Lyso_79 1 0.000000e+00 3.077953e-06 ; 0.347287 -3.077953e-06 0.000000e+00 3.203912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 598 615 N_Lyso_77 N_Lyso_80 1 2.706932e-03 1.050161e-05 ; 0.396396 1.744370e-01 4.134232e-02 1.961500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 598 618 N_Lyso_77 CA_Lyso_80 1 1.114909e-02 1.247598e-04 ; 0.472940 2.490830e-01 1.738637e-01 4.430325e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 598 619 N_Lyso_77 CB_Lyso_80 1 7.094398e-03 4.225205e-05 ; 0.425751 2.977991e-01 4.439440e-01 1.114567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 598 620 @@ -38912,8 +43450,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_77 N_Lyso_79 1 0.000000e+00 3.154889e-06 ; 0.348002 -3.154889e-06 1.000000e+00 2.678307e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 610 CA_Lyso_77 CA_Lyso_79 1 3.933746e-03 5.137073e-05 ; 0.485272 7.530726e-02 9.996467e-01 2.346961e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 611 CA_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.644558e-05 ; 0.415460 -2.644558e-05 9.330392e-02 5.853511e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 612 - CA_Lyso_77 CG_Lyso_79 1 0.000000e+00 5.531897e-05 ; 0.441814 -5.531897e-05 4.270000e-06 1.398211e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 613 + CA_Lyso_77 CG_Lyso_79 1 0.000000e+00 2.701174e-05 ; 0.416194 -2.701174e-05 4.270000e-06 1.398211e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 613 + CA_Lyso_77 CD1_Lyso_79 1 0.000000e+00 8.363927e-06 ; 0.377457 -8.363927e-06 0.000000e+00 4.116580e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 614 + CA_Lyso_77 CD2_Lyso_79 1 0.000000e+00 8.363927e-06 ; 0.377457 -8.363927e-06 0.000000e+00 4.116580e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 615 CA_Lyso_77 C_Lyso_79 1 5.968050e-03 6.041919e-05 ; 0.465111 1.473771e-01 1.989649e-01 1.167213e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 616 + CA_Lyso_77 O_Lyso_79 1 0.000000e+00 1.358174e-06 ; 0.324399 -1.358174e-06 0.000000e+00 1.890831e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 599 617 CA_Lyso_77 N_Lyso_80 1 4.596046e-03 1.827750e-05 ; 0.398036 2.889296e-01 9.871146e-01 3.800065e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 618 CA_Lyso_77 CA_Lyso_80 1 7.839355e-03 6.604922e-05 ; 0.451091 2.326124e-01 9.993926e-01 1.137105e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 619 CA_Lyso_77 CB_Lyso_80 1 3.480669e-03 1.253913e-05 ; 0.391532 2.415450e-01 9.942153e-01 9.525670e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 620 @@ -38924,19 +43465,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_77 NH1_Lyso_80 1 7.541976e-04 5.874440e-07 ; 0.303329 2.420716e-01 5.053151e-01 4.792665e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 625 CA_Lyso_77 NH2_Lyso_80 1 7.541976e-04 5.874440e-07 ; 0.303329 2.420716e-01 5.053151e-01 4.792665e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 626 CA_Lyso_77 C_Lyso_80 1 7.878692e-03 8.126893e-05 ; 0.466565 1.909518e-01 7.802194e-02 1.978965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 627 + CA_Lyso_77 O_Lyso_80 1 0.000000e+00 2.245478e-06 ; 0.338280 -2.245478e-06 0.000000e+00 3.038075e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 599 628 CA_Lyso_77 N_Lyso_81 1 7.302878e-03 5.605940e-05 ; 0.444146 2.378371e-01 1.400322e-01 2.971975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 629 CA_Lyso_77 CA_Lyso_81 1 2.347112e-02 5.393291e-04 ; 0.533196 2.553605e-01 2.741166e-01 2.013237e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 630 CA_Lyso_77 CB_Lyso_81 1 1.686755e-02 2.430484e-04 ; 0.493295 2.926519e-01 4.020807e-01 1.274220e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 631 - CA_Lyso_77 CG_Lyso_81 1 0.000000e+00 7.838108e-06 ; 0.375420 -7.838108e-06 3.047050e-04 1.012992e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 599 632 CA_Lyso_77 ND2_Lyso_81 1 2.117413e-03 9.214201e-06 ; 0.404056 1.216448e-01 2.098548e-02 2.019932e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 599 634 - CA_Lyso_77 CG_Lyso_84 1 0.000000e+00 4.618232e-05 ; 0.435217 -4.618232e-05 7.504500e-05 4.774750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 654 CA_Lyso_77 CD1_Lyso_84 1 6.316569e-03 7.632933e-05 ; 0.479036 1.306806e-01 1.781244e-02 1.608575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 655 CA_Lyso_77 CD2_Lyso_84 1 6.316569e-03 7.632933e-05 ; 0.479036 1.306806e-01 1.781244e-02 1.608575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 656 - CA_Lyso_77 CA_Lyso_103 1 0.000000e+00 4.237802e-05 ; 0.432111 -4.237802e-05 1.640950e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 798 CA_Lyso_77 CB_Lyso_103 1 9.072279e-03 1.579532e-04 ; 0.509099 1.302700e-01 1.767226e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 799 CA_Lyso_77 CG1_Lyso_103 1 4.687885e-03 2.549443e-05 ; 0.419351 2.155006e-01 9.110923e-02 2.495000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 800 CA_Lyso_77 CG2_Lyso_103 1 4.687885e-03 2.549443e-05 ; 0.419351 2.155006e-01 9.110923e-02 2.495000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 599 801 - CA_Lyso_77 N_Lyso_108 1 0.000000e+00 5.422319e-06 ; 0.364068 -5.422319e-06 6.440250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 599 836 CA_Lyso_77 CA_Lyso_108 1 1.423411e-02 2.074360e-04 ; 0.494226 2.441836e-01 1.582212e-01 1.375000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 599 837 CA_Lyso_77 CB_Lyso_108 1 4.493523e-03 1.672066e-05 ; 0.393651 3.018983e-01 4.803803e-01 2.498500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 838 CA_Lyso_77 CG_Lyso_108 1 2.723526e-03 5.666718e-06 ; 0.357300 3.272438e-01 7.823422e-01 3.008750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 599 839 @@ -38950,8 +43488,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 N_Lyso_79 1 0.000000e+00 1.098668e-06 ; 0.318717 -1.098668e-06 9.999929e-01 9.840478e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 610 C_Lyso_77 CA_Lyso_79 1 0.000000e+00 4.657209e-06 ; 0.359482 -4.657209e-06 9.999888e-01 8.866860e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 611 C_Lyso_77 CB_Lyso_79 1 0.000000e+00 1.381672e-05 ; 0.393581 -1.381672e-05 3.337951e-01 2.231913e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 612 - C_Lyso_77 CG_Lyso_79 1 0.000000e+00 1.513996e-05 ; 0.396592 -1.513996e-05 5.691225e-04 3.091307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 613 + C_Lyso_77 CG_Lyso_79 1 0.000000e+00 1.328683e-05 ; 0.392300 -1.328683e-05 5.691225e-04 3.091307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 613 + C_Lyso_77 CD1_Lyso_79 1 0.000000e+00 4.017199e-06 ; 0.355081 -4.017199e-06 0.000000e+00 9.966555e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 614 + C_Lyso_77 CD2_Lyso_79 1 0.000000e+00 4.017199e-06 ; 0.355081 -4.017199e-06 0.000000e+00 9.966555e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 615 C_Lyso_77 C_Lyso_79 1 3.018499e-03 1.432708e-05 ; 0.409947 1.589881e-01 9.394292e-01 4.407631e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 616 + C_Lyso_77 O_Lyso_79 1 0.000000e+00 5.758198e-07 ; 0.302012 -5.758198e-07 0.000000e+00 3.640329e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 600 617 C_Lyso_77 N_Lyso_80 1 1.479853e-03 2.113336e-06 ; 0.335577 2.590648e-01 9.983526e-01 6.827887e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 618 C_Lyso_77 CA_Lyso_80 1 4.120467e-03 1.788786e-05 ; 0.403895 2.372873e-01 9.997121e-01 1.039613e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 619 C_Lyso_77 CB_Lyso_80 1 3.553508e-03 1.240410e-05 ; 0.389480 2.545010e-01 9.865079e-01 7.366195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 620 @@ -38962,6 +43503,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 NH1_Lyso_80 1 2.571179e-03 7.968987e-06 ; 0.381837 2.073965e-01 7.795362e-02 1.080665e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 625 C_Lyso_77 NH2_Lyso_80 1 2.571179e-03 7.968987e-06 ; 0.381837 2.073965e-01 7.795362e-02 1.080665e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 626 C_Lyso_77 C_Lyso_80 1 7.159910e-03 3.997648e-05 ; 0.421195 3.205904e-01 6.883266e-01 8.783550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 627 + C_Lyso_77 O_Lyso_80 1 0.000000e+00 8.877179e-07 ; 0.313105 -8.877179e-07 0.000000e+00 2.330517e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 600 628 C_Lyso_77 N_Lyso_81 1 3.673877e-03 1.001436e-05 ; 0.373752 3.369505e-01 9.430088e-01 8.185250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 600 629 C_Lyso_77 CA_Lyso_81 1 1.145300e-02 9.693076e-05 ; 0.451430 3.383117e-01 9.680351e-01 6.041225e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 600 630 C_Lyso_77 CB_Lyso_81 1 5.599405e-03 2.310431e-05 ; 0.400490 3.392585e-01 9.858336e-01 8.134175e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 600 631 @@ -38980,17 +43522,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_77 CD_Lyso_108 1 2.136088e-03 3.449077e-06 ; 0.342516 3.307314e-01 8.366469e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 600 840 C_Lyso_77 OE1_Lyso_108 1 6.382484e-04 3.405678e-07 ; 0.284797 2.990307e-01 4.545913e-01 4.995250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 600 841 C_Lyso_77 OE2_Lyso_108 1 6.382484e-04 3.405678e-07 ; 0.284797 2.990307e-01 4.545913e-01 4.995250e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 600 842 - C_Lyso_77 CG1_Lyso_111 1 0.000000e+00 7.422046e-06 ; 0.373718 -7.422046e-06 3.450000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 859 - C_Lyso_77 CG2_Lyso_111 1 0.000000e+00 7.422046e-06 ; 0.373718 -7.422046e-06 3.450000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 600 860 O_Lyso_77 O_Lyso_77 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 601 O_Lyso_77 CB_Lyso_78 1 0.000000e+00 3.404478e-05 ; 0.424298 -3.404478e-05 9.999804e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 604 O_Lyso_77 CG1_Lyso_78 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.488147e-01 5.514397e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 605 + O_Lyso_77 CG2_Lyso_78 1 0.000000e+00 3.755274e-06 ; 0.353091 -3.755274e-06 0.000000e+00 2.662035e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 606 O_Lyso_77 CD_Lyso_78 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.723407e-02 1.534690e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 607 O_Lyso_77 C_Lyso_78 1 0.000000e+00 4.213982e-07 ; 0.294255 -4.213982e-07 9.999982e-01 9.954046e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 608 O_Lyso_77 O_Lyso_78 1 0.000000e+00 1.717942e-06 ; 0.330814 -1.717942e-06 9.999936e-01 9.436774e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 609 O_Lyso_77 N_Lyso_79 1 0.000000e+00 1.636076e-06 ; 0.329471 -1.636076e-06 9.975499e-01 7.860022e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 601 610 O_Lyso_77 CA_Lyso_79 1 0.000000e+00 4.142652e-06 ; 0.355992 -4.142652e-06 9.876906e-01 6.014967e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 611 O_Lyso_77 CB_Lyso_79 1 0.000000e+00 2.349593e-06 ; 0.339560 -2.349593e-06 1.823360e-03 2.151892e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 612 + O_Lyso_77 CG_Lyso_79 1 0.000000e+00 7.389861e-06 ; 0.373582 -7.389861e-06 0.000000e+00 3.210948e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 613 + O_Lyso_77 CD1_Lyso_79 1 0.000000e+00 3.241841e-06 ; 0.348792 -3.241841e-06 0.000000e+00 1.327840e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 614 + O_Lyso_77 CD2_Lyso_79 1 0.000000e+00 3.241841e-06 ; 0.348792 -3.241841e-06 0.000000e+00 1.327840e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 615 O_Lyso_77 C_Lyso_79 1 1.651330e-03 3.757413e-06 ; 0.362668 1.814341e-01 8.487067e-01 2.585340e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 616 O_Lyso_77 O_Lyso_79 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.464858e-01 1.035759e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 617 O_Lyso_77 N_Lyso_80 1 4.081197e-04 1.627981e-07 ; 0.271317 2.557796e-01 9.888449e-01 7.204197e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 601 618 @@ -39010,11 +43554,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 CG_Lyso_81 1 1.289856e-03 1.981134e-06 ; 0.339674 2.099465e-01 8.187412e-02 4.390100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 632 O_Lyso_77 OD1_Lyso_81 1 2.518122e-03 1.510197e-05 ; 0.426245 1.049688e-01 1.941502e-02 2.575827e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 633 O_Lyso_77 ND2_Lyso_81 1 1.396189e-04 3.345780e-08 ; 0.249225 1.456568e-01 2.376180e-02 1.170562e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 601 634 - O_Lyso_77 C_Lyso_81 1 0.000000e+00 9.158648e-07 ; 0.313920 -9.158648e-07 7.130075e-04 5.017750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 635 O_Lyso_77 O_Lyso_81 1 5.482865e-03 3.632779e-05 ; 0.433383 2.068789e-01 7.718103e-02 7.141575e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 636 O_Lyso_77 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 641 O_Lyso_77 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 650 - O_Lyso_77 CA_Lyso_84 1 0.000000e+00 7.603294e-06 ; 0.374470 -7.603294e-06 6.290000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 652 O_Lyso_77 CB_Lyso_84 1 2.712639e-03 1.213121e-05 ; 0.405900 1.516420e-01 2.666231e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 601 653 O_Lyso_77 CG_Lyso_84 1 4.713044e-03 3.082266e-05 ; 0.432442 1.801660e-01 4.616065e-02 4.319250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 601 654 O_Lyso_77 CD1_Lyso_84 1 1.813909e-03 3.681189e-06 ; 0.355819 2.234512e-01 1.061708e-01 2.045225e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 655 @@ -39043,8 +43585,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 785 O_Lyso_77 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 788 O_Lyso_77 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 796 - O_Lyso_77 CG1_Lyso_103 1 0.000000e+00 2.056500e-06 ; 0.335810 -2.056500e-06 1.302625e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 800 - O_Lyso_77 CG2_Lyso_103 1 0.000000e+00 2.056500e-06 ; 0.335810 -2.056500e-06 1.302625e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 601 801 O_Lyso_77 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 803 O_Lyso_77 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 814 O_Lyso_77 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 820 @@ -39057,7 +43597,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_77 CD_Lyso_108 1 1.603876e-03 2.002948e-06 ; 0.328158 3.210792e-01 6.948319e-01 2.501000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 601 840 O_Lyso_77 OE1_Lyso_108 1 1.174039e-03 1.057962e-06 ; 0.310788 3.257131e-01 7.596351e-01 5.001750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 601 841 O_Lyso_77 OE2_Lyso_108 1 1.174039e-03 1.057962e-06 ; 0.310788 3.257131e-01 7.596351e-01 5.001750e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 601 842 - O_Lyso_77 O_Lyso_108 1 0.000000e+00 3.428786e-06 ; 0.350425 -3.428786e-06 5.656100e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 601 844 + O_Lyso_77 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 844 O_Lyso_77 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 851 O_Lyso_77 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 855 O_Lyso_77 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 601 862 @@ -39130,12 +43670,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.384617e-06 ; 0.357680 -4.384617e-06 1.000000e+00 9.999622e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 611 N_Lyso_78 CB_Lyso_79 1 0.000000e+00 5.789593e-06 ; 0.366061 -5.789593e-06 3.849122e-01 2.026176e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 612 N_Lyso_78 CG_Lyso_79 1 0.000000e+00 3.628263e-05 ; 0.426555 -3.628263e-05 1.101100e-01 1.982284e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 613 + N_Lyso_78 CD1_Lyso_79 1 0.000000e+00 1.595849e-06 ; 0.328788 -1.595849e-06 0.000000e+00 1.477365e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 602 614 + N_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.595849e-06 ; 0.328788 -1.595849e-06 0.000000e+00 1.477365e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 602 615 N_Lyso_78 C_Lyso_79 1 1.669956e-03 8.549490e-06 ; 0.415151 8.154735e-02 2.030153e-01 4.227074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 602 616 + N_Lyso_78 O_Lyso_79 1 0.000000e+00 2.154518e-07 ; 0.278257 -2.154518e-07 0.000000e+00 1.641814e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 602 617 N_Lyso_78 N_Lyso_80 1 3.186005e-03 9.915816e-06 ; 0.382103 2.559202e-01 7.408814e-01 5.383082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 602 618 N_Lyso_78 CA_Lyso_80 1 1.085075e-02 1.136746e-04 ; 0.467772 2.589382e-01 5.259863e-01 3.606080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 619 N_Lyso_78 CB_Lyso_80 1 4.497662e-03 3.589696e-05 ; 0.447039 1.408822e-01 2.496987e-02 1.659847e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 620 N_Lyso_78 CG_Lyso_80 1 4.550728e-03 3.538948e-05 ; 0.445108 1.462944e-01 4.125618e-02 2.471217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 621 - N_Lyso_78 CD_Lyso_80 1 0.000000e+00 5.821751e-06 ; 0.366230 -5.821751e-06 3.163500e-05 4.757250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 622 N_Lyso_78 N_Lyso_81 1 1.283528e-03 5.172625e-06 ; 0.398919 7.962316e-02 6.668652e-03 2.495000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 602 629 N_Lyso_78 CA_Lyso_81 1 9.943979e-03 1.126981e-04 ; 0.473943 2.193530e-01 9.811983e-02 8.506500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 602 630 N_Lyso_78 CB_Lyso_81 1 7.487691e-03 4.549148e-05 ; 0.427166 3.081100e-01 5.413726e-01 1.670300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 602 631 @@ -39164,15 +43706,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CB_Lyso_80 1 6.669359e-03 1.399705e-04 ; 0.525201 7.944594e-02 4.611872e-01 9.998843e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 620 CA_Lyso_78 CG_Lyso_80 1 0.000000e+00 6.203529e-05 ; 0.446053 -6.203529e-05 2.166806e-01 1.143123e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 621 CA_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.672818e-05 ; 0.399902 -1.672818e-05 1.650585e-03 3.011368e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 622 + CA_Lyso_78 NE_Lyso_80 1 0.000000e+00 9.118709e-06 ; 0.380185 -9.118709e-06 0.000000e+00 5.466065e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 623 + CA_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.483480e-06 ; 0.358345 -4.483480e-06 0.000000e+00 5.678852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 624 + CA_Lyso_78 NH1_Lyso_80 1 0.000000e+00 4.839337e-06 ; 0.360633 -4.839337e-06 0.000000e+00 6.418035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 625 + CA_Lyso_78 NH2_Lyso_80 1 0.000000e+00 4.839337e-06 ; 0.360633 -4.839337e-06 0.000000e+00 6.418035e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 626 CA_Lyso_78 C_Lyso_80 1 1.039565e-02 1.378047e-04 ; 0.486484 1.960557e-01 6.366245e-01 1.463697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 627 + CA_Lyso_78 O_Lyso_80 1 0.000000e+00 2.169045e-06 ; 0.337305 -2.169045e-06 0.000000e+00 2.295101e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 628 CA_Lyso_78 N_Lyso_81 1 6.289734e-03 3.026679e-05 ; 0.410887 3.267670e-01 9.982132e-01 1.855412e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 629 CA_Lyso_78 CA_Lyso_81 1 1.022505e-02 1.024865e-04 ; 0.464337 2.550374e-01 9.999999e-01 7.390257e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 630 CA_Lyso_78 CB_Lyso_81 1 3.885018e-03 1.494060e-05 ; 0.395818 2.525561e-01 1.000000e+00 7.751672e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 631 CA_Lyso_78 CG_Lyso_81 1 1.238304e-02 1.485644e-04 ; 0.478463 2.580357e-01 3.491803e-01 2.435860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 632 + CA_Lyso_78 OD1_Lyso_81 1 0.000000e+00 4.594925e-06 ; 0.359079 -4.594925e-06 0.000000e+00 2.888072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 633 CA_Lyso_78 ND2_Lyso_81 1 6.488606e-03 6.878152e-05 ; 0.468691 1.530281e-01 7.939679e-02 4.177840e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 603 634 CA_Lyso_78 C_Lyso_81 1 1.294674e-02 1.921458e-04 ; 0.495730 2.180869e-01 9.575814e-02 7.023425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 635 CA_Lyso_78 O_Lyso_81 1 6.603434e-03 5.521949e-05 ; 0.450527 1.974182e-01 6.730149e-02 1.507322e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 603 636 - CA_Lyso_78 N_Lyso_84 1 0.000000e+00 9.454372e-06 ; 0.381332 -9.454372e-06 2.842350e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 603 651 + CA_Lyso_78 CB_Lyso_82 1 0.000000e+00 2.439314e-05 ; 0.412673 -2.439314e-05 0.000000e+00 1.726070e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 639 CA_Lyso_78 CA_Lyso_84 1 1.858611e-02 2.543635e-04 ; 0.489078 3.395174e-01 9.907562e-01 4.476250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 652 CA_Lyso_78 CB_Lyso_84 1 3.994930e-03 1.173580e-05 ; 0.378443 3.399740e-01 9.995007e-01 5.257750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 653 CA_Lyso_78 CG_Lyso_84 1 1.089009e-02 8.738525e-05 ; 0.447440 3.392851e-01 9.863382e-01 1.545625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 654 @@ -39185,14 +43733,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CB_Lyso_85 1 2.436086e-02 4.692513e-04 ; 0.517748 3.161693e-01 6.321896e-01 3.521250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 661 CA_Lyso_78 CG_Lyso_85 1 1.253964e-02 2.612747e-04 ; 0.524568 1.504572e-01 2.606130e-02 1.946750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 662 CA_Lyso_78 CD_Lyso_85 1 9.958146e-03 2.000216e-04 ; 0.521374 1.239425e-01 1.564636e-02 4.852000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 663 - CA_Lyso_78 CE_Lyso_85 1 0.000000e+00 4.450267e-05 ; 0.433876 -4.450267e-05 1.060075e-04 1.559100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 664 CA_Lyso_78 CB_Lyso_88 1 2.670709e-02 5.854627e-04 ; 0.529028 3.045748e-01 5.057699e-01 4.768250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 603 684 CA_Lyso_78 CG_Lyso_88 1 8.626413e-03 1.308901e-04 ; 0.497561 1.421327e-01 2.220384e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 685 CA_Lyso_78 CD1_Lyso_88 1 5.966406e-03 8.628386e-05 ; 0.493594 1.031421e-01 1.048541e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 686 CA_Lyso_78 CD2_Lyso_88 1 5.966406e-03 8.628386e-05 ; 0.493594 1.031421e-01 1.048541e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 687 - CA_Lyso_78 CZ_Lyso_88 1 0.000000e+00 1.785941e-05 ; 0.402089 -1.785941e-05 1.294300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 690 CA_Lyso_78 CD_Lyso_100 1 1.237513e-02 2.262994e-04 ; 0.513281 1.691828e-01 3.736675e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 778 - CA_Lyso_78 CA_Lyso_103 1 0.000000e+00 8.672851e-05 ; 0.458684 -8.672851e-05 1.741575e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 798 CA_Lyso_78 CB_Lyso_103 1 2.608262e-02 6.704670e-04 ; 0.543256 2.536677e-01 1.898992e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 799 CA_Lyso_78 CG1_Lyso_103 1 1.635955e-02 2.404860e-04 ; 0.494941 2.782231e-01 3.046016e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 800 CA_Lyso_78 CG2_Lyso_103 1 1.635955e-02 2.404860e-04 ; 0.494941 2.782231e-01 3.046016e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 603 801 @@ -39202,20 +43747,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_78 CD_Lyso_108 1 8.535955e-03 6.119289e-05 ; 0.439112 2.976756e-01 4.428901e-01 2.000000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 603 840 CA_Lyso_78 OE1_Lyso_108 1 2.888439e-03 8.678622e-06 ; 0.379867 2.403342e-01 1.469249e-01 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 603 841 CA_Lyso_78 OE2_Lyso_108 1 2.888439e-03 8.678622e-06 ; 0.379867 2.403342e-01 1.469249e-01 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 603 842 - CA_Lyso_78 CB_Lyso_111 1 0.000000e+00 7.083716e-05 ; 0.451012 -7.083716e-05 8.505850e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 603 858 CB_Lyso_78 CA_Lyso_79 1 0.000000e+00 4.024740e-05 ; 0.430257 -4.024740e-05 1.000000e+00 9.999984e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 611 CB_Lyso_78 CB_Lyso_79 1 0.000000e+00 1.619259e-05 ; 0.398819 -1.619259e-05 9.998890e-01 8.867122e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 612 CB_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.587982e-05 ; 0.398172 -1.587982e-05 9.923186e-01 4.896316e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 613 CB_Lyso_78 CD1_Lyso_79 1 5.213724e-03 5.569670e-05 ; 0.469296 1.220132e-01 7.717702e-01 7.376109e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 614 CB_Lyso_78 CD2_Lyso_79 1 5.213724e-03 5.569670e-05 ; 0.469296 1.220132e-01 7.717702e-01 7.376109e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 615 CB_Lyso_78 C_Lyso_79 1 0.000000e+00 5.292887e-05 ; 0.440191 -5.292887e-05 5.952988e-01 7.905277e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 616 + CB_Lyso_78 O_Lyso_79 1 0.000000e+00 4.338595e-06 ; 0.357365 -4.338595e-06 0.000000e+00 3.837082e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 617 CB_Lyso_78 N_Lyso_80 1 0.000000e+00 1.049221e-04 ; 0.466021 -1.049221e-04 1.117145e-02 1.341893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 618 - CB_Lyso_78 CA_Lyso_80 1 0.000000e+00 6.343041e-05 ; 0.446881 -6.343041e-05 8.114500e-04 2.333725e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 619 - CB_Lyso_78 N_Lyso_81 1 0.000000e+00 1.182744e-05 ; 0.388515 -1.182744e-05 6.747500e-05 2.656000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 629 + CB_Lyso_78 CA_Lyso_80 1 0.000000e+00 5.767703e-05 ; 0.443354 -5.767703e-05 8.114500e-04 2.333725e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 619 + CB_Lyso_78 CB_Lyso_80 1 0.000000e+00 2.524063e-05 ; 0.413849 -2.524063e-05 0.000000e+00 1.049418e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 620 + CB_Lyso_78 CG_Lyso_80 1 0.000000e+00 2.756103e-05 ; 0.416893 -2.756103e-05 0.000000e+00 1.149069e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 621 + CB_Lyso_78 CD_Lyso_80 1 0.000000e+00 2.322400e-05 ; 0.410987 -2.322400e-05 0.000000e+00 6.007996e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 622 + CB_Lyso_78 NE_Lyso_80 1 0.000000e+00 4.376327e-06 ; 0.357623 -4.376327e-06 0.000000e+00 1.931470e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 623 + CB_Lyso_78 CZ_Lyso_80 1 0.000000e+00 7.695971e-06 ; 0.374848 -7.695971e-06 0.000000e+00 2.135000e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 624 + CB_Lyso_78 NH1_Lyso_80 1 0.000000e+00 6.019791e-06 ; 0.367253 -6.019791e-06 0.000000e+00 2.031023e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 625 + CB_Lyso_78 NH2_Lyso_80 1 0.000000e+00 6.019791e-06 ; 0.367253 -6.019791e-06 0.000000e+00 2.031023e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 626 + CB_Lyso_78 C_Lyso_80 1 0.000000e+00 7.219752e-06 ; 0.372858 -7.219752e-06 0.000000e+00 2.681106e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 627 + CB_Lyso_78 O_Lyso_80 1 0.000000e+00 4.221882e-06 ; 0.356554 -4.221882e-06 0.000000e+00 3.701743e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 628 + CB_Lyso_78 N_Lyso_81 1 0.000000e+00 8.283071e-06 ; 0.377152 -8.283071e-06 6.747500e-05 2.656000e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 604 629 CB_Lyso_78 CA_Lyso_81 1 1.712248e-02 5.371780e-04 ; 0.561598 1.364442e-01 2.482474e-01 1.797314e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 630 CB_Lyso_78 CB_Lyso_81 1 1.300346e-02 2.090280e-04 ; 0.502371 2.022336e-01 6.410413e-01 1.308657e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 631 - CB_Lyso_78 CG_Lyso_81 1 0.000000e+00 5.608845e-06 ; 0.365095 -5.608845e-06 8.646200e-04 6.360777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 632 - CB_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.239300e-05 ; 0.390030 -1.239300e-05 5.899575e-04 8.787187e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 604 634 + CB_Lyso_78 CG_Lyso_81 1 0.000000e+00 4.589985e-06 ; 0.359047 -4.589985e-06 8.646200e-04 6.360777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 632 + CB_Lyso_78 OD1_Lyso_81 1 0.000000e+00 2.976989e-06 ; 0.346323 -2.976989e-06 0.000000e+00 5.834315e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 633 + CB_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.061242e-05 ; 0.385021 -1.061242e-05 5.899575e-04 8.787187e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 604 634 + CB_Lyso_78 C_Lyso_81 1 0.000000e+00 1.325290e-05 ; 0.392217 -1.325290e-05 0.000000e+00 1.593657e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 635 + CB_Lyso_78 O_Lyso_81 1 0.000000e+00 4.488636e-06 ; 0.358379 -4.488636e-06 0.000000e+00 2.442850e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 604 636 + CB_Lyso_78 CA_Lyso_82 1 0.000000e+00 7.202221e-05 ; 0.451636 -7.202221e-05 0.000000e+00 2.747290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 638 + CB_Lyso_78 CB_Lyso_82 1 0.000000e+00 2.703473e-05 ; 0.416224 -2.703473e-05 0.000000e+00 3.574787e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 639 CB_Lyso_78 CA_Lyso_84 1 2.416675e-02 4.324460e-04 ; 0.511429 3.376327e-01 9.554687e-01 6.959250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 652 CB_Lyso_78 CB_Lyso_84 1 6.729481e-03 3.330358e-05 ; 0.412811 3.399478e-01 9.989961e-01 1.527575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 653 CB_Lyso_78 CG_Lyso_84 1 1.571601e-02 1.821270e-04 ; 0.475706 3.390393e-01 9.816842e-01 5.855750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 654 @@ -39228,7 +43787,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_78 CB_Lyso_85 1 1.968489e-02 4.252580e-04 ; 0.527740 2.277999e-01 1.154374e-01 2.167750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 661 CB_Lyso_78 CG_Lyso_85 1 6.156880e-03 1.264222e-04 ; 0.523292 7.496145e-02 6.096495e-03 7.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 662 CB_Lyso_78 CD_Lyso_85 1 6.524310e-03 1.221522e-04 ; 0.515301 8.711799e-02 7.703217e-03 2.283625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 663 - CB_Lyso_78 CE_Lyso_85 1 0.000000e+00 3.703487e-05 ; 0.427285 -3.703487e-05 4.923875e-04 3.721800e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 664 CB_Lyso_78 CA_Lyso_88 1 3.646426e-02 1.196099e-03 ; 0.565783 2.779123e-01 3.027854e-01 1.252750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 683 CB_Lyso_78 CB_Lyso_88 1 1.207587e-02 1.073084e-04 ; 0.455113 3.397375e-01 9.949611e-01 4.994000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 684 CB_Lyso_78 CG_Lyso_88 1 8.943697e-03 5.888133e-05 ; 0.432922 3.396226e-01 9.927637e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 685 @@ -39238,13 +43796,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_78 CE2_Lyso_88 1 1.040246e-02 8.019942e-05 ; 0.444467 3.373188e-01 9.497149e-01 7.862750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 689 CB_Lyso_78 CZ_Lyso_88 1 1.286560e-02 1.299030e-04 ; 0.464906 3.185524e-01 6.618548e-01 1.350400e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 604 690 CB_Lyso_78 OH_Lyso_88 1 4.730486e-03 4.150994e-05 ; 0.454159 1.347719e-01 1.927147e-02 1.499400e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 604 691 - CB_Lyso_78 CA_Lyso_99 1 0.000000e+00 9.222481e-05 ; 0.461039 -9.222481e-05 1.006275e-04 4.995500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 769 CB_Lyso_78 CB_Lyso_99 1 7.205630e-03 1.418293e-04 ; 0.519616 9.152041e-02 8.384227e-03 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 770 CB_Lyso_78 CA_Lyso_100 1 2.529051e-02 7.674438e-04 ; 0.558489 2.083573e-01 7.940823e-02 3.040500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 774 CB_Lyso_78 CB_Lyso_100 1 1.584174e-02 5.234120e-04 ; 0.566465 1.198677e-01 1.446641e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 775 CB_Lyso_78 CG1_Lyso_100 1 2.155942e-02 4.199882e-04 ; 0.518720 2.766794e-01 2.956866e-01 4.883000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 604 776 CB_Lyso_78 CD_Lyso_100 1 7.951637e-03 5.457716e-05 ; 0.435939 2.896290e-01 3.793598e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 778 - CB_Lyso_78 CA_Lyso_103 1 0.000000e+00 6.727673e-05 ; 0.449078 -6.727673e-05 1.213492e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 798 CB_Lyso_78 CB_Lyso_103 1 2.858476e-02 6.505756e-04 ; 0.532346 3.139868e-01 6.061899e-01 4.819000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 604 799 CB_Lyso_78 CG1_Lyso_103 1 1.539612e-02 1.833516e-04 ; 0.477873 3.232048e-01 7.238403e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 800 CB_Lyso_78 CG2_Lyso_103 1 1.539612e-02 1.833516e-04 ; 0.477873 3.232048e-01 7.238403e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 604 801 @@ -39259,13 +43815,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 O_Lyso_78 1 0.000000e+00 1.477239e-05 ; 0.395780 -1.477239e-05 9.737745e-01 9.808732e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 609 CG1_Lyso_78 N_Lyso_79 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.999567e-01 9.857046e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 610 CG1_Lyso_78 CA_Lyso_79 1 0.000000e+00 2.963067e-04 ; 0.508134 -2.963067e-04 6.622915e-01 6.631816e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 611 + CG1_Lyso_78 CB_Lyso_79 1 0.000000e+00 1.313328e-05 ; 0.391920 -1.313328e-05 0.000000e+00 1.249406e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 612 CG1_Lyso_78 CG_Lyso_79 1 0.000000e+00 5.051842e-04 ; 0.531236 -5.051842e-04 3.176278e-02 8.244489e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 613 CG1_Lyso_78 CD1_Lyso_79 1 0.000000e+00 1.067918e-05 ; 0.385222 -1.067918e-05 2.084427e-03 2.872459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 614 CG1_Lyso_78 CD2_Lyso_79 1 0.000000e+00 1.067918e-05 ; 0.385222 -1.067918e-05 2.084427e-03 2.872459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 615 + CG1_Lyso_78 C_Lyso_79 1 0.000000e+00 6.135227e-06 ; 0.367835 -6.135227e-06 0.000000e+00 1.900417e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 616 + CG1_Lyso_78 O_Lyso_79 1 0.000000e+00 3.305926e-06 ; 0.349361 -3.305926e-06 0.000000e+00 1.231210e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 617 + CG1_Lyso_78 N_Lyso_80 1 0.000000e+00 3.055576e-06 ; 0.347076 -3.055576e-06 0.000000e+00 3.985552e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 618 + CG1_Lyso_78 CA_Lyso_80 1 0.000000e+00 2.578550e-05 ; 0.414586 -2.578550e-05 0.000000e+00 8.877788e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 619 + CG1_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.328282e-05 ; 0.392290 -1.328282e-05 0.000000e+00 4.929180e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 620 + CG1_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.495306e-05 ; 0.396181 -1.495306e-05 0.000000e+00 5.045784e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 621 + CG1_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.139091e-05 ; 0.387299 -1.139091e-05 0.000000e+00 3.230247e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 622 + CG1_Lyso_78 NE_Lyso_80 1 0.000000e+00 2.806009e-06 ; 0.344620 -2.806009e-06 0.000000e+00 1.176185e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 623 + CG1_Lyso_78 CZ_Lyso_80 1 0.000000e+00 3.636490e-06 ; 0.352147 -3.636490e-06 0.000000e+00 1.345529e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 624 + CG1_Lyso_78 NH1_Lyso_80 1 0.000000e+00 2.707554e-06 ; 0.343596 -2.707554e-06 0.000000e+00 7.984195e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 625 + CG1_Lyso_78 NH2_Lyso_80 1 0.000000e+00 2.707554e-06 ; 0.343596 -2.707554e-06 0.000000e+00 7.984195e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 626 + CG1_Lyso_78 C_Lyso_80 1 0.000000e+00 3.637296e-06 ; 0.352153 -3.637296e-06 0.000000e+00 1.255981e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 627 + CG1_Lyso_78 O_Lyso_80 1 0.000000e+00 5.309238e-06 ; 0.363429 -5.309238e-06 0.000000e+00 1.682073e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 628 + CG1_Lyso_78 N_Lyso_81 1 0.000000e+00 3.817103e-06 ; 0.353572 -3.817103e-06 0.000000e+00 1.851952e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 629 CG1_Lyso_78 CA_Lyso_81 1 0.000000e+00 8.065310e-06 ; 0.376315 -8.065310e-06 5.430850e-03 9.555482e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 630 CG1_Lyso_78 CB_Lyso_81 1 6.479697e-03 7.326840e-05 ; 0.473762 1.432626e-01 1.028603e-01 6.531405e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 631 CG1_Lyso_78 CG_Lyso_81 1 0.000000e+00 6.776411e-06 ; 0.370894 -6.776411e-06 2.168437e-03 3.424735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 632 + CG1_Lyso_78 OD1_Lyso_81 1 0.000000e+00 2.302027e-06 ; 0.338981 -2.302027e-06 0.000000e+00 3.650160e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 633 CG1_Lyso_78 ND2_Lyso_81 1 0.000000e+00 5.037128e-06 ; 0.361839 -5.037128e-06 1.499595e-03 5.631952e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 605 634 + CG1_Lyso_78 CA_Lyso_82 1 0.000000e+00 3.372275e-05 ; 0.423962 -3.372275e-05 0.000000e+00 2.133717e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 638 + CG1_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.263706e-05 ; 0.390664 -1.263706e-05 0.000000e+00 2.717685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 639 CG1_Lyso_78 CA_Lyso_84 1 1.715377e-02 2.429629e-04 ; 0.491885 3.027746e-01 4.885490e-01 3.258250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 652 CG1_Lyso_78 CB_Lyso_84 1 4.463759e-03 1.472031e-05 ; 0.385806 3.383954e-01 9.695949e-01 1.348800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 653 CG1_Lyso_78 CG_Lyso_84 1 9.487532e-03 6.653864e-05 ; 0.437509 3.381993e-01 9.659424e-01 5.265450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 654 @@ -39275,9 +43849,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 O_Lyso_84 1 1.266385e-03 3.370656e-06 ; 0.372270 1.189481e-01 1.421265e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 605 658 CG1_Lyso_78 N_Lyso_85 1 1.750663e-03 7.280575e-06 ; 0.401015 1.052397e-01 1.091729e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 659 CG1_Lyso_78 CA_Lyso_85 1 8.152702e-03 1.042606e-04 ; 0.483582 1.593760e-01 3.094071e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 660 - CG1_Lyso_78 CB_Lyso_85 1 0.000000e+00 1.793603e-05 ; 0.402233 -1.793603e-05 5.001025e-04 2.499000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 661 - CG1_Lyso_78 CB_Lyso_87 1 0.000000e+00 4.098243e-05 ; 0.430907 -4.098243e-05 2.186450e-04 9.065500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 677 - CG1_Lyso_78 N_Lyso_88 1 0.000000e+00 6.446546e-06 ; 0.369355 -6.446546e-06 1.040500e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 605 682 CG1_Lyso_78 CA_Lyso_88 1 9.119872e-03 1.505672e-04 ; 0.504611 1.380979e-01 2.054517e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 683 CG1_Lyso_78 CB_Lyso_88 1 9.376430e-03 7.410041e-05 ; 0.446304 2.966159e-01 4.339506e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 605 684 CG1_Lyso_78 CG_Lyso_88 1 6.404954e-03 3.767139e-05 ; 0.424863 2.722452e-01 2.715035e-01 2.005750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 685 @@ -39286,7 +43857,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 CE1_Lyso_88 1 8.831334e-03 6.357600e-05 ; 0.439418 3.066898e-01 5.267784e-01 9.790500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 688 CG1_Lyso_78 CE2_Lyso_88 1 8.831334e-03 6.357600e-05 ; 0.439418 3.066898e-01 5.267784e-01 9.790500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 689 CG1_Lyso_78 CZ_Lyso_88 1 7.228481e-03 6.350375e-05 ; 0.454247 2.057002e-01 7.545019e-02 5.783250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 690 - CG1_Lyso_78 OH_Lyso_88 1 0.000000e+00 2.882912e-06 ; 0.345398 -2.882912e-06 1.140662e-03 8.772250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 605 691 CG1_Lyso_78 CA_Lyso_99 1 1.737651e-02 3.532434e-04 ; 0.522419 2.136933e-01 8.799513e-02 1.260750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 769 CG1_Lyso_78 CB_Lyso_99 1 9.665391e-03 1.036885e-04 ; 0.469626 2.252415e-01 1.098921e-01 4.235000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 770 CG1_Lyso_78 C_Lyso_99 1 7.228846e-03 6.141244e-05 ; 0.451715 2.127265e-01 8.637320e-02 2.304750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 771 @@ -39306,12 +43876,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_78 CD_Lyso_108 1 5.255234e-03 2.789073e-05 ; 0.417649 2.475508e-01 1.688124e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 605 840 CG1_Lyso_78 OE1_Lyso_108 1 1.487378e-03 3.197413e-06 ; 0.359250 1.729752e-01 4.019556e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 605 841 CG1_Lyso_78 OE2_Lyso_108 1 1.487378e-03 3.197413e-06 ; 0.359250 1.729752e-01 4.019556e-02 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 605 842 - CG1_Lyso_78 CA_Lyso_111 1 0.000000e+00 5.320236e-05 ; 0.440380 -5.320236e-05 1.771500e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 857 CG1_Lyso_78 CB_Lyso_111 1 8.283895e-03 1.225621e-04 ; 0.495473 1.399758e-01 2.130116e-02 2.414000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 605 858 CG1_Lyso_78 CG1_Lyso_111 1 3.753661e-03 2.374074e-05 ; 0.430038 1.483733e-01 2.503694e-02 3.142500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 859 CG1_Lyso_78 CG2_Lyso_111 1 3.753661e-03 2.374074e-05 ; 0.430038 1.483733e-01 2.503694e-02 3.142500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 860 - CG1_Lyso_78 CD1_Lyso_118 1 0.000000e+00 1.344053e-05 ; 0.392676 -1.344053e-05 4.840400e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 908 - CG1_Lyso_78 CD2_Lyso_118 1 0.000000e+00 1.344053e-05 ; 0.392676 -1.344053e-05 4.840400e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 605 909 CG2_Lyso_78 O_Lyso_78 1 0.000000e+00 2.884689e-06 ; 0.345415 -2.884689e-06 9.999705e-01 9.388760e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 609 CG2_Lyso_78 N_Lyso_79 1 0.000000e+00 3.767528e-06 ; 0.353187 -3.767528e-06 1.000000e+00 9.851152e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 610 CG2_Lyso_78 CA_Lyso_79 1 0.000000e+00 1.879776e-05 ; 0.403809 -1.879776e-05 1.000000e+00 8.370881e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 611 @@ -39319,9 +43886,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CG_Lyso_79 1 2.594792e-03 1.434688e-05 ; 0.420510 1.173241e-01 9.774786e-01 1.022428e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 613 CG2_Lyso_78 CD1_Lyso_79 1 9.260150e-04 2.812041e-06 ; 0.380540 7.623499e-02 9.506265e-02 2.192382e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 614 CG2_Lyso_78 CD2_Lyso_79 1 9.260150e-04 2.812041e-06 ; 0.380540 7.623499e-02 9.506265e-02 2.192382e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 615 - CG2_Lyso_78 C_Lyso_79 1 0.000000e+00 6.899573e-06 ; 0.371451 -6.899573e-06 2.007275e-04 4.354681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 616 + CG2_Lyso_78 C_Lyso_79 1 0.000000e+00 5.475731e-06 ; 0.364365 -5.475731e-06 2.007275e-04 4.354681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 616 + CG2_Lyso_78 O_Lyso_79 1 0.000000e+00 3.496235e-06 ; 0.350994 -3.496235e-06 0.000000e+00 2.915191e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 617 + CG2_Lyso_78 N_Lyso_80 1 0.000000e+00 3.202663e-06 ; 0.348438 -3.202663e-06 0.000000e+00 1.174489e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 618 + CG2_Lyso_78 CA_Lyso_80 1 0.000000e+00 2.440585e-05 ; 0.412691 -2.440585e-05 0.000000e+00 2.140365e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 619 + CG2_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.448658e-05 ; 0.395137 -1.448658e-05 0.000000e+00 1.153711e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 620 + CG2_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.794882e-05 ; 0.402256 -1.794882e-05 0.000000e+00 1.127566e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 621 + CG2_Lyso_78 CD_Lyso_80 1 0.000000e+00 1.296470e-05 ; 0.391499 -1.296470e-05 0.000000e+00 7.521352e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 622 + CG2_Lyso_78 NE_Lyso_80 1 0.000000e+00 3.400890e-06 ; 0.350186 -3.400890e-06 0.000000e+00 3.094515e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 623 + CG2_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.991017e-06 ; 0.361562 -4.991017e-06 0.000000e+00 3.044606e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 624 + CG2_Lyso_78 NH1_Lyso_80 1 0.000000e+00 5.973870e-06 ; 0.367019 -5.973870e-06 0.000000e+00 1.674129e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 625 + CG2_Lyso_78 NH2_Lyso_80 1 0.000000e+00 5.973870e-06 ; 0.367019 -5.973870e-06 0.000000e+00 1.674129e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 626 + CG2_Lyso_78 C_Lyso_80 1 0.000000e+00 3.997837e-06 ; 0.354938 -3.997837e-06 0.000000e+00 3.333300e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 627 + CG2_Lyso_78 O_Lyso_80 1 0.000000e+00 4.459719e-06 ; 0.358186 -4.459719e-06 0.000000e+00 3.758954e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 628 + CG2_Lyso_78 N_Lyso_81 1 0.000000e+00 1.363420e-06 ; 0.324503 -1.363420e-06 0.000000e+00 7.534665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 629 CG2_Lyso_78 CA_Lyso_81 1 0.000000e+00 1.465696e-05 ; 0.395522 -1.465696e-05 3.178642e-03 2.334150e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 630 CG2_Lyso_78 CB_Lyso_81 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 5.471653e-02 1.557270e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 631 + CG2_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.056713e-06 ; 0.347087 -3.056713e-06 0.000000e+00 1.079081e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 632 + CG2_Lyso_78 OD1_Lyso_81 1 0.000000e+00 4.600982e-06 ; 0.359118 -4.600982e-06 0.000000e+00 8.325560e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 633 + CG2_Lyso_78 ND2_Lyso_81 1 0.000000e+00 7.419172e-06 ; 0.373706 -7.419172e-06 0.000000e+00 1.250949e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 606 634 + CG2_Lyso_78 C_Lyso_81 1 0.000000e+00 5.068124e-06 ; 0.362024 -5.068124e-06 0.000000e+00 2.313380e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 635 + CG2_Lyso_78 O_Lyso_81 1 0.000000e+00 1.635100e-06 ; 0.329454 -1.635100e-06 0.000000e+00 2.548715e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 606 636 + CG2_Lyso_78 CA_Lyso_82 1 0.000000e+00 2.722159e-05 ; 0.416463 -2.722159e-05 0.000000e+00 3.763722e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 638 + CG2_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.008543e-05 ; 0.383390 -1.008543e-05 0.000000e+00 4.478412e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 639 CG2_Lyso_78 CA_Lyso_84 1 9.371233e-03 6.508641e-05 ; 0.436800 3.373209e-01 9.497531e-01 1.001675e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 652 CG2_Lyso_78 CB_Lyso_84 1 3.189593e-03 7.515782e-06 ; 0.364787 3.384047e-01 9.697689e-01 1.249900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 653 CG2_Lyso_78 CG_Lyso_84 1 7.516171e-03 4.213313e-05 ; 0.421474 3.352043e-01 9.118477e-01 7.266300e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 654 @@ -39335,7 +43922,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CG_Lyso_85 1 7.508368e-03 7.591261e-05 ; 0.465009 1.856595e-01 5.130750e-02 1.256250e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 662 CG2_Lyso_78 CD_Lyso_85 1 4.849860e-03 3.690019e-05 ; 0.443489 1.593565e-01 3.092912e-02 3.394375e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 663 CG2_Lyso_78 C_Lyso_85 1 5.211819e-03 4.202993e-05 ; 0.447811 1.615697e-01 3.227478e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 606 666 - CG2_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.802038e-05 ; 0.417468 -2.802038e-05 4.426175e-04 1.919600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 677 CG2_Lyso_78 N_Lyso_88 1 3.376102e-03 2.370009e-05 ; 0.437578 1.202323e-01 1.456825e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 606 682 CG2_Lyso_78 CA_Lyso_88 1 1.170298e-02 1.011536e-04 ; 0.453017 3.384945e-01 9.714449e-01 2.501000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 683 CG2_Lyso_78 CB_Lyso_88 1 1.424338e-03 1.492102e-06 ; 0.318687 3.399127e-01 9.983209e-01 2.501000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 684 @@ -39351,33 +43937,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_78 CD_Lyso_100 1 2.404087e-03 6.544417e-06 ; 0.373669 2.207850e-01 1.008610e-01 4.990000e-06 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 778 CG2_Lyso_78 CG1_Lyso_103 1 4.091753e-03 4.426607e-05 ; 0.470284 9.455574e-02 8.888515e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 800 CG2_Lyso_78 CG2_Lyso_103 1 4.091753e-03 4.426607e-05 ; 0.470284 9.455574e-02 8.888515e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 801 - CG2_Lyso_78 CB_Lyso_108 1 0.000000e+00 1.323743e-05 ; 0.392178 -1.323743e-05 5.432225e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 606 838 - CG2_Lyso_78 CB_Lyso_111 1 0.000000e+00 3.844522e-05 ; 0.428618 -3.844522e-05 2.501500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 606 858 - CG2_Lyso_78 CG1_Lyso_111 1 0.000000e+00 1.352267e-05 ; 0.392876 -1.352267e-05 3.387750e-05 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 859 - CG2_Lyso_78 CG2_Lyso_111 1 0.000000e+00 1.352267e-05 ; 0.392876 -1.352267e-05 3.387750e-05 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 860 - CG2_Lyso_78 CD1_Lyso_118 1 0.000000e+00 9.992731e-06 ; 0.383095 -9.992731e-06 4.974825e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 908 - CG2_Lyso_78 CD2_Lyso_118 1 0.000000e+00 9.992731e-06 ; 0.383095 -9.992731e-06 4.974825e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 606 909 CD_Lyso_78 C_Lyso_78 1 0.000000e+00 3.837198e-05 ; 0.428550 -3.837198e-05 7.840409e-01 9.512188e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 608 CD_Lyso_78 O_Lyso_78 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 8.767381e-02 2.308561e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 609 - CD_Lyso_78 N_Lyso_79 1 0.000000e+00 8.364371e-06 ; 0.377459 -8.364371e-06 9.837500e-06 2.423086e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 610 - CD_Lyso_78 CG_Lyso_79 1 0.000000e+00 2.042936e-05 ; 0.406619 -2.042936e-05 5.072325e-04 3.029131e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 613 - CD_Lyso_78 CD1_Lyso_79 1 0.000000e+00 6.382090e-06 ; 0.369046 -6.382090e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 614 - CD_Lyso_78 CD2_Lyso_79 1 0.000000e+00 6.382090e-06 ; 0.369046 -6.382090e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 615 + CD_Lyso_78 N_Lyso_79 1 0.000000e+00 6.273662e-06 ; 0.368519 -6.273662e-06 9.837500e-06 2.423086e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 610 + CD_Lyso_78 CA_Lyso_79 1 0.000000e+00 2.201484e-05 ; 0.409160 -2.201484e-05 0.000000e+00 1.523151e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 611 + CD_Lyso_78 CB_Lyso_79 1 0.000000e+00 6.814369e-06 ; 0.371067 -6.814369e-06 0.000000e+00 2.294632e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 612 + CD_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.664129e-05 ; 0.399729 -1.664129e-05 5.072325e-04 3.029131e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 613 + CD_Lyso_78 CD1_Lyso_79 1 0.000000e+00 4.078907e-06 ; 0.355532 -4.078907e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 614 + CD_Lyso_78 CD2_Lyso_79 1 0.000000e+00 4.078907e-06 ; 0.355532 -4.078907e-06 2.496225e-04 8.720977e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 615 + CD_Lyso_78 C_Lyso_79 1 0.000000e+00 2.976624e-06 ; 0.346320 -2.976624e-06 0.000000e+00 3.262559e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 616 + CD_Lyso_78 O_Lyso_79 1 0.000000e+00 1.456978e-06 ; 0.326303 -1.456978e-06 0.000000e+00 4.177222e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 617 + CD_Lyso_78 N_Lyso_80 1 0.000000e+00 2.619421e-06 ; 0.342650 -2.619421e-06 0.000000e+00 7.917105e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 618 + CD_Lyso_78 CA_Lyso_80 1 0.000000e+00 1.550455e-05 ; 0.397379 -1.550455e-05 0.000000e+00 2.877731e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 619 + CD_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.027923e-05 ; 0.383999 -1.027923e-05 0.000000e+00 2.626330e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 620 + CD_Lyso_78 CG_Lyso_80 1 0.000000e+00 1.056655e-05 ; 0.384882 -1.056655e-05 0.000000e+00 3.122444e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 621 + CD_Lyso_78 CD_Lyso_80 1 0.000000e+00 9.217367e-06 ; 0.380526 -9.217367e-06 0.000000e+00 2.865279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 622 + CD_Lyso_78 NE_Lyso_80 1 0.000000e+00 2.474615e-06 ; 0.341030 -2.474615e-06 0.000000e+00 1.405255e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 623 + CD_Lyso_78 CZ_Lyso_80 1 0.000000e+00 4.279670e-06 ; 0.356958 -4.279670e-06 0.000000e+00 1.895146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 624 + CD_Lyso_78 NH1_Lyso_80 1 0.000000e+00 3.755966e-06 ; 0.353097 -3.755966e-06 0.000000e+00 1.159297e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 625 + CD_Lyso_78 NH2_Lyso_80 1 0.000000e+00 3.755966e-06 ; 0.353097 -3.755966e-06 0.000000e+00 1.159297e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 626 + CD_Lyso_78 C_Lyso_80 1 0.000000e+00 2.332055e-06 ; 0.339348 -2.332055e-06 0.000000e+00 8.052255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 627 + CD_Lyso_78 O_Lyso_80 1 0.000000e+00 4.459584e-06 ; 0.358185 -4.459584e-06 0.000000e+00 1.397705e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 628 CD_Lyso_78 CA_Lyso_81 1 0.000000e+00 2.128763e-04 ; 0.494323 -2.128763e-04 6.190547e-03 9.219155e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 630 CD_Lyso_78 CB_Lyso_81 1 3.555957e-03 2.444694e-05 ; 0.436058 1.293090e-01 8.542317e-02 7.094867e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 631 CD_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.015874e-05 ; 0.420034 -3.015874e-05 2.051054e-02 5.828152e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 632 + CD_Lyso_78 OD1_Lyso_81 1 0.000000e+00 1.810201e-06 ; 0.332259 -1.810201e-06 0.000000e+00 5.459165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 633 CD_Lyso_78 ND2_Lyso_81 1 0.000000e+00 7.104020e-05 ; 0.451120 -7.104020e-05 1.990499e-02 8.100337e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 607 634 + CD_Lyso_78 O_Lyso_81 1 0.000000e+00 1.545603e-06 ; 0.327913 -1.545603e-06 0.000000e+00 1.726805e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 607 636 + CD_Lyso_78 CA_Lyso_82 1 0.000000e+00 2.752357e-05 ; 0.416846 -2.752357e-05 0.000000e+00 4.090377e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 638 + CD_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.010593e-05 ; 0.383455 -1.010593e-05 0.000000e+00 4.548830e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 639 + CD_Lyso_78 CD_Lyso_83 1 0.000000e+00 1.188380e-05 ; 0.388669 -1.188380e-05 0.000000e+00 1.771775e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 646 + CD_Lyso_78 CE_Lyso_83 1 0.000000e+00 1.236171e-05 ; 0.389948 -1.236171e-05 0.000000e+00 2.324265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 647 + CD_Lyso_78 NZ_Lyso_83 1 0.000000e+00 4.990480e-06 ; 0.361558 -4.990480e-06 0.000000e+00 2.084312e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 607 648 CD_Lyso_78 CA_Lyso_84 1 1.116997e-02 1.288031e-04 ; 0.475312 2.421686e-01 1.522038e-01 1.647950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 652 CD_Lyso_78 CB_Lyso_84 1 2.976285e-03 7.526787e-06 ; 0.369110 2.942249e-01 4.144375e-01 2.586925e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 653 CD_Lyso_78 CG_Lyso_84 1 5.258708e-03 2.306407e-05 ; 0.404585 2.997521e-01 4.609450e-01 1.229022e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 654 CD_Lyso_78 CD1_Lyso_84 1 1.999677e-03 3.165993e-06 ; 0.341396 3.157545e-01 6.271639e-01 1.075917e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 655 CD_Lyso_78 CD2_Lyso_84 1 1.999677e-03 3.165993e-06 ; 0.341396 3.157545e-01 6.271639e-01 1.075917e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 656 CD_Lyso_78 C_Lyso_84 1 3.469504e-03 2.156201e-05 ; 0.428782 1.395679e-01 2.113462e-02 1.256000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 657 - CD_Lyso_78 N_Lyso_85 1 0.000000e+00 3.187585e-06 ; 0.348301 -3.187585e-06 4.988975e-04 4.410000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 659 - CD_Lyso_78 CA_Lyso_85 1 0.000000e+00 2.409297e-05 ; 0.412247 -2.409297e-05 1.306560e-03 1.421050e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 660 - CD_Lyso_78 CA_Lyso_87 1 0.000000e+00 3.967525e-05 ; 0.429744 -3.967525e-05 1.782250e-05 1.084750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 676 - CD_Lyso_78 CB_Lyso_87 1 0.000000e+00 2.469931e-05 ; 0.413102 -2.469931e-05 1.105483e-03 3.280375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 677 - CD_Lyso_78 N_Lyso_88 1 0.000000e+00 3.105779e-06 ; 0.347548 -3.105779e-06 6.063925e-04 2.375000e-07 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 607 682 CD_Lyso_78 CA_Lyso_88 1 9.548804e-03 1.420604e-04 ; 0.495930 1.604593e-01 3.159245e-02 8.795000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 683 CD_Lyso_78 CB_Lyso_88 1 8.329465e-03 6.026498e-05 ; 0.439786 2.878122e-01 3.663263e-01 4.253000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 684 CD_Lyso_78 CG_Lyso_88 1 5.372921e-03 2.421973e-05 ; 0.406437 2.979831e-01 4.455190e-01 5.001500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 685 @@ -39387,7 +43984,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_78 CE2_Lyso_88 1 2.695170e-03 5.510525e-06 ; 0.356261 3.295486e-01 8.178207e-01 4.994250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 689 CD_Lyso_78 CZ_Lyso_88 1 4.677652e-03 1.839861e-05 ; 0.397307 2.973109e-01 4.397929e-01 7.285000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 690 CD_Lyso_78 OH_Lyso_88 1 2.699800e-03 9.149407e-06 ; 0.387564 1.991638e-01 6.653279e-02 1.209075e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 607 691 - CD_Lyso_78 CA_Lyso_96 1 0.000000e+00 3.002187e-05 ; 0.419875 -3.002187e-05 2.549500e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 748 CD_Lyso_78 CA_Lyso_99 1 1.198038e-02 1.158074e-04 ; 0.461542 3.098456e-01 5.597581e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 769 CD_Lyso_78 CB_Lyso_99 1 5.048633e-03 2.053927e-05 ; 0.399548 3.102436e-01 5.640614e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 770 CD_Lyso_78 C_Lyso_99 1 3.528066e-03 9.920099e-06 ; 0.375690 3.136877e-01 6.027107e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 771 @@ -39403,18 +43999,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_78 CB_Lyso_103 1 4.909187e-03 1.773227e-05 ; 0.391705 3.397777e-01 9.957314e-01 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 799 CD_Lyso_78 CG1_Lyso_103 1 2.506901e-03 4.623239e-06 ; 0.350188 3.398348e-01 9.968258e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 800 CD_Lyso_78 CG2_Lyso_103 1 2.506901e-03 4.623239e-06 ; 0.350188 3.398348e-01 9.968258e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 801 - CD_Lyso_78 C_Lyso_107 1 0.000000e+00 6.165269e-06 ; 0.367984 -6.165269e-06 1.965175e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 834 CD_Lyso_78 CA_Lyso_108 1 6.541687e-03 4.681702e-05 ; 0.438988 2.285156e-01 1.170383e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 837 CD_Lyso_78 CB_Lyso_108 1 2.872710e-03 9.093921e-06 ; 0.383186 2.268676e-01 1.133850e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 838 CD_Lyso_78 CG_Lyso_108 1 2.415625e-03 5.706156e-06 ; 0.364938 2.556556e-01 1.973041e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 607 839 CD_Lyso_78 CD_Lyso_108 1 1.892822e-03 4.332609e-06 ; 0.363028 2.067331e-01 7.696480e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 840 CD_Lyso_78 OE1_Lyso_108 1 8.875701e-04 1.241055e-06 ; 0.334399 1.586917e-01 3.053595e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 607 841 CD_Lyso_78 OE2_Lyso_108 1 8.875701e-04 1.241055e-06 ; 0.334399 1.586917e-01 3.053595e-02 0.000000e+00 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 607 842 - CD_Lyso_78 C_Lyso_108 1 0.000000e+00 4.934373e-06 ; 0.361218 -4.934373e-06 1.080000e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 607 843 CD_Lyso_78 CB_Lyso_111 1 6.203601e-03 4.797799e-05 ; 0.444699 2.005329e-01 6.830890e-02 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 858 CD_Lyso_78 CG1_Lyso_111 1 2.036256e-03 5.760021e-06 ; 0.376067 1.799619e-01 4.597968e-02 4.947000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 859 CD_Lyso_78 CG2_Lyso_111 1 2.036256e-03 5.760021e-06 ; 0.376067 1.799619e-01 4.597968e-02 4.947000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 607 860 - CD_Lyso_78 CG_Lyso_118 1 0.000000e+00 2.558190e-05 ; 0.414312 -2.558190e-05 8.667800e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 607 907 C_Lyso_78 CG_Lyso_79 1 0.000000e+00 1.970757e-05 ; 0.405402 -1.970757e-05 9.999815e-01 9.999965e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 613 C_Lyso_78 CD1_Lyso_79 1 0.000000e+00 7.098663e-06 ; 0.372333 -7.098663e-06 7.324904e-02 4.347670e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 614 C_Lyso_78 CD2_Lyso_79 1 0.000000e+00 7.098663e-06 ; 0.372333 -7.098663e-06 7.324904e-02 4.347670e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 615 @@ -39423,11 +44016,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.596488e-06 ; 0.351822 -3.596488e-06 9.999968e-01 7.986473e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 619 C_Lyso_78 CB_Lyso_80 1 0.000000e+00 1.339144e-05 ; 0.392557 -1.339144e-05 3.817535e-01 2.033751e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 620 C_Lyso_78 CG_Lyso_80 1 0.000000e+00 4.940556e-05 ; 0.437671 -4.940556e-05 4.881940e-02 1.704184e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 621 + C_Lyso_78 CD_Lyso_80 1 0.000000e+00 3.492399e-06 ; 0.350962 -3.492399e-06 0.000000e+00 2.884136e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 622 + C_Lyso_78 NE_Lyso_80 1 0.000000e+00 1.691712e-06 ; 0.330390 -1.691712e-06 0.000000e+00 3.194955e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 623 + C_Lyso_78 CZ_Lyso_80 1 0.000000e+00 2.794371e-06 ; 0.344501 -2.794371e-06 0.000000e+00 2.358987e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 624 C_Lyso_78 C_Lyso_80 1 3.755610e-03 1.797570e-05 ; 0.410520 1.961622e-01 9.541150e-01 2.189167e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 627 + C_Lyso_78 O_Lyso_80 1 0.000000e+00 4.295188e-07 ; 0.294724 -4.295188e-07 0.000000e+00 1.845023e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 628 C_Lyso_78 N_Lyso_81 1 1.865648e-03 2.765361e-06 ; 0.337666 3.146643e-01 9.994082e-01 2.344780e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 629 C_Lyso_78 CA_Lyso_81 1 5.738840e-03 2.806214e-05 ; 0.411986 2.934049e-01 9.999443e-01 3.531825e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 630 C_Lyso_78 CB_Lyso_81 1 3.966503e-03 1.330591e-05 ; 0.386907 2.956043e-01 9.952026e-01 3.369415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 631 - C_Lyso_78 CG_Lyso_81 1 0.000000e+00 3.801293e-06 ; 0.353450 -3.801293e-06 6.974750e-05 7.200125e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 632 C_Lyso_78 ND2_Lyso_81 1 0.000000e+00 2.646522e-06 ; 0.342944 -2.646522e-06 2.096175e-03 2.372497e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 608 634 C_Lyso_78 C_Lyso_81 1 6.552927e-03 4.256682e-05 ; 0.431956 2.521967e-01 1.845995e-01 1.868775e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 635 C_Lyso_78 O_Lyso_81 1 3.703762e-03 1.245065e-05 ; 0.387042 2.754446e-01 2.887437e-01 5.856100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 636 @@ -39437,17 +44033,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_78 CD1_Lyso_84 1 3.857103e-03 2.551346e-05 ; 0.433263 1.457784e-01 2.381746e-02 5.320500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 655 C_Lyso_78 CD2_Lyso_84 1 3.857103e-03 2.551346e-05 ; 0.433263 1.457784e-01 2.381746e-02 5.320500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 608 656 C_Lyso_78 C_Lyso_84 1 6.458330e-03 3.492133e-05 ; 0.418950 2.985999e-01 4.508381e-01 2.401000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 657 - C_Lyso_78 O_Lyso_84 1 0.000000e+00 1.015930e-06 ; 0.316645 -1.015930e-06 3.230500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 608 658 C_Lyso_78 N_Lyso_85 1 4.029567e-03 1.240936e-05 ; 0.381430 3.271203e-01 7.804852e-01 2.502250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 608 659 C_Lyso_78 CA_Lyso_85 1 6.531393e-03 3.138268e-05 ; 0.410784 3.398299e-01 9.967324e-01 2.499250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 608 660 C_Lyso_78 CB_Lyso_85 1 6.223314e-03 2.867489e-05 ; 0.407925 3.376616e-01 9.560007e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 661 C_Lyso_78 CG_Lyso_85 1 7.965426e-03 5.801110e-05 ; 0.440268 2.734305e-01 2.777669e-01 1.717500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 662 C_Lyso_78 CD_Lyso_85 1 5.958174e-03 4.009207e-05 ; 0.434501 2.213645e-01 1.019920e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 663 C_Lyso_78 CB_Lyso_88 1 5.494232e-03 5.791278e-05 ; 0.468250 1.303105e-01 1.768606e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 684 - C_Lyso_78 CG_Lyso_88 1 0.000000e+00 3.421180e-06 ; 0.350360 -3.421180e-06 1.816175e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 685 - C_Lyso_78 CD1_Lyso_88 1 0.000000e+00 2.800056e-06 ; 0.344559 -2.800056e-06 8.675950e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 686 - C_Lyso_78 CD2_Lyso_88 1 0.000000e+00 2.800056e-06 ; 0.344559 -2.800056e-06 8.675950e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 608 687 - C_Lyso_78 CB_Lyso_108 1 0.000000e+00 6.623664e-06 ; 0.370190 -6.623664e-06 1.068245e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 838 C_Lyso_78 CG_Lyso_108 1 4.344542e-03 4.243923e-05 ; 0.462350 1.111887e-01 1.224137e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 608 839 O_Lyso_78 O_Lyso_78 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 609 O_Lyso_78 CB_Lyso_79 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998809e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 612 @@ -39459,7 +44050,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 N_Lyso_80 1 0.000000e+00 8.267273e-07 ; 0.311253 -8.267273e-07 9.997934e-01 6.644317e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 618 O_Lyso_78 CA_Lyso_80 1 0.000000e+00 3.354332e-06 ; 0.349784 -3.354332e-06 9.982079e-01 5.149829e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 609 619 O_Lyso_78 CB_Lyso_80 1 0.000000e+00 2.437452e-06 ; 0.340600 -2.437452e-06 2.840357e-03 2.230490e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 620 - O_Lyso_78 CG_Lyso_80 1 0.000000e+00 5.020943e-06 ; 0.361742 -5.020943e-06 1.293325e-04 2.061521e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 621 + O_Lyso_78 CG_Lyso_80 1 0.000000e+00 4.278261e-06 ; 0.356949 -4.278261e-06 1.293325e-04 2.061521e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 621 + O_Lyso_78 CD_Lyso_80 1 0.000000e+00 2.576975e-06 ; 0.342184 -2.576975e-06 0.000000e+00 6.917866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 622 + O_Lyso_78 NE_Lyso_80 1 0.000000e+00 4.066945e-07 ; 0.293386 -4.066945e-07 0.000000e+00 1.612194e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 623 + O_Lyso_78 CZ_Lyso_80 1 0.000000e+00 7.863635e-07 ; 0.309957 -7.863635e-07 0.000000e+00 1.075244e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 624 + O_Lyso_78 NH1_Lyso_80 1 0.000000e+00 5.604628e-07 ; 0.301332 -5.604628e-07 0.000000e+00 4.318752e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 625 + O_Lyso_78 NH2_Lyso_80 1 0.000000e+00 5.604628e-07 ; 0.301332 -5.604628e-07 0.000000e+00 4.318752e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 626 O_Lyso_78 C_Lyso_80 1 1.799955e-03 3.860963e-06 ; 0.359119 2.097818e-01 8.970603e-01 1.583728e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 627 O_Lyso_78 O_Lyso_80 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.517294e-01 6.875040e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 628 O_Lyso_78 N_Lyso_81 1 4.103181e-04 1.534766e-07 ; 0.268423 2.742453e-01 9.970631e-01 5.091697e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 609 629 @@ -39467,9 +44063,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 CB_Lyso_81 1 1.056818e-03 1.053114e-06 ; 0.316043 2.651339e-01 9.949190e-01 6.054400e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 631 O_Lyso_78 CG_Lyso_81 1 1.691376e-03 6.509531e-06 ; 0.395869 1.098679e-01 2.019250e-02 2.437962e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 632 O_Lyso_78 OD1_Lyso_81 1 3.352265e-03 2.263799e-05 ; 0.434760 1.241020e-01 1.461429e-01 1.341717e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 633 - O_Lyso_78 ND2_Lyso_81 1 0.000000e+00 1.171450e-06 ; 0.320425 -1.171450e-06 2.960200e-04 4.538547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 609 634 + O_Lyso_78 ND2_Lyso_81 1 0.000000e+00 9.715108e-07 ; 0.315467 -9.715108e-07 2.960200e-04 4.538547e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 609 634 O_Lyso_78 C_Lyso_81 1 2.433438e-03 4.387595e-06 ; 0.348873 3.374071e-01 9.513302e-01 8.925050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 635 O_Lyso_78 O_Lyso_81 1 6.561272e-04 3.906900e-07 ; 0.290051 2.754760e-01 1.000000e+00 4.987177e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 609 636 + O_Lyso_78 CB_Lyso_82 1 0.000000e+00 1.507207e-06 ; 0.327226 -1.507207e-06 0.000000e+00 1.461182e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 609 639 O_Lyso_78 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 641 O_Lyso_78 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 650 O_Lyso_78 CA_Lyso_84 1 4.385933e-03 1.425155e-05 ; 0.384858 3.374441e-01 9.520085e-01 2.499250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 609 652 @@ -39484,7 +44081,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 CB_Lyso_85 1 1.482956e-03 1.618372e-06 ; 0.320867 3.397177e-01 9.945834e-01 2.498250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 661 O_Lyso_78 CG_Lyso_85 1 2.549717e-03 5.374425e-06 ; 0.358074 3.024070e-01 4.851053e-01 2.501750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 662 O_Lyso_78 CD_Lyso_85 1 2.511109e-03 6.807150e-06 ; 0.373408 2.315825e-01 1.241532e-01 4.456000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 609 663 - O_Lyso_78 C_Lyso_85 1 0.000000e+00 9.437336e-07 ; 0.314705 -9.437336e-07 5.719225e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 609 666 O_Lyso_78 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 667 O_Lyso_78 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 674 O_Lyso_78 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 681 @@ -39514,8 +44110,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_78 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 823 O_Lyso_78 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 831 O_Lyso_78 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 835 - O_Lyso_78 OE1_Lyso_108 1 0.000000e+00 3.737191e-06 ; 0.352949 -3.737191e-06 4.240250e-05 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 609 841 - O_Lyso_78 OE2_Lyso_108 1 0.000000e+00 3.737191e-06 ; 0.352949 -3.737191e-06 4.240250e-05 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 609 842 + O_Lyso_78 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 609 841 + O_Lyso_78 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 609 842 O_Lyso_78 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 844 O_Lyso_78 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 851 O_Lyso_78 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 609 855 @@ -39590,22 +44186,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_79 CA_Lyso_80 1 0.000000e+00 3.500782e-06 ; 0.351032 -3.500782e-06 9.999923e-01 9.999402e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 619 N_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.185736e-06 ; 0.362717 -5.185736e-06 4.735675e-01 1.953199e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 620 N_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.285474e-05 ; 0.423042 -3.285474e-05 1.639383e-02 9.888667e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 621 + N_Lyso_79 CD_Lyso_80 1 0.000000e+00 4.356304e-06 ; 0.357487 -4.356304e-06 0.000000e+00 4.835007e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 622 N_Lyso_79 C_Lyso_80 1 1.925508e-03 9.798053e-06 ; 0.414730 9.459994e-02 2.206046e-01 3.573103e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 627 + N_Lyso_79 O_Lyso_80 1 0.000000e+00 2.205618e-07 ; 0.278801 -2.205618e-07 0.000000e+00 1.589499e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 610 628 N_Lyso_79 N_Lyso_81 1 3.544863e-03 1.099570e-05 ; 0.381889 2.857038e-01 7.229895e-01 2.961510e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 610 629 N_Lyso_79 CA_Lyso_81 1 1.193523e-02 1.288513e-04 ; 0.470121 2.763839e-01 3.784079e-01 1.854502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 630 N_Lyso_79 CB_Lyso_81 1 5.184421e-03 4.116241e-05 ; 0.446649 1.632449e-01 3.333212e-02 8.475275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 631 - N_Lyso_79 CB_Lyso_84 1 0.000000e+00 4.216557e-06 ; 0.356517 -4.216557e-06 5.506525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 653 - N_Lyso_79 N_Lyso_85 1 0.000000e+00 8.812086e-07 ; 0.312913 -8.812086e-07 1.378572e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 610 659 N_Lyso_79 CA_Lyso_85 1 1.025434e-02 8.039795e-05 ; 0.445714 3.269717e-01 7.782568e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 610 660 N_Lyso_79 CB_Lyso_85 1 7.076468e-03 3.910816e-05 ; 0.420477 3.201148e-01 6.820553e-01 2.496000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 661 N_Lyso_79 CG_Lyso_85 1 5.928241e-03 3.553479e-05 ; 0.426208 2.472509e-01 1.678412e-01 6.500000e-08 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 662 N_Lyso_79 CD_Lyso_85 1 5.085518e-03 2.802807e-05 ; 0.420284 2.306839e-01 1.220248e-01 3.050000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 663 N_Lyso_79 CE_Lyso_85 1 1.876710e-03 1.139782e-05 ; 0.427140 7.725254e-02 6.371282e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 664 - N_Lyso_79 CB_Lyso_88 1 0.000000e+00 6.836820e-06 ; 0.371169 -6.836820e-06 5.195000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 610 684 - N_Lyso_79 CD1_Lyso_88 1 0.000000e+00 1.710416e-06 ; 0.330693 -1.710416e-06 5.991775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 686 - N_Lyso_79 CD2_Lyso_88 1 0.000000e+00 1.710416e-06 ; 0.330693 -1.710416e-06 5.991775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 687 - N_Lyso_79 CE1_Lyso_88 1 0.000000e+00 2.096532e-06 ; 0.336350 -2.096532e-06 1.122300e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 688 - N_Lyso_79 CE2_Lyso_88 1 0.000000e+00 2.096532e-06 ; 0.336350 -2.096532e-06 1.122300e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 610 689 CA_Lyso_79 CB_Lyso_80 1 0.000000e+00 5.149074e-05 ; 0.439182 -5.149074e-05 9.999874e-01 9.999986e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 620 CA_Lyso_79 CG_Lyso_80 1 0.000000e+00 7.284253e-05 ; 0.452063 -7.284253e-05 7.150827e-01 8.500822e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 621 CA_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.272933e-04 ; 0.473588 -1.272933e-04 4.844272e-02 2.768972e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 622 @@ -39617,9 +44208,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_79 N_Lyso_81 1 0.000000e+00 3.170405e-06 ; 0.348145 -3.170405e-06 9.999937e-01 4.226340e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 611 629 CA_Lyso_79 CA_Lyso_81 1 0.000000e+00 2.874901e-05 ; 0.418362 -2.874901e-05 9.999877e-01 3.971075e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 630 CA_Lyso_79 CB_Lyso_81 1 8.015676e-03 1.667570e-04 ; 0.524434 9.632439e-02 6.200018e-01 9.714327e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 631 + CA_Lyso_79 CG_Lyso_81 1 0.000000e+00 7.134329e-06 ; 0.372488 -7.134329e-06 0.000000e+00 3.001228e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 632 + CA_Lyso_79 OD1_Lyso_81 1 0.000000e+00 3.014036e-06 ; 0.346680 -3.014036e-06 0.000000e+00 3.254332e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 633 + CA_Lyso_79 ND2_Lyso_81 1 0.000000e+00 9.728552e-06 ; 0.382241 -9.728552e-06 0.000000e+00 4.941433e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 611 634 CA_Lyso_79 C_Lyso_81 1 6.998062e-03 9.743801e-05 ; 0.490484 1.256514e-01 2.538034e-01 2.261687e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 635 CA_Lyso_79 O_Lyso_81 1 3.335262e-03 2.492372e-05 ; 0.442161 1.115802e-01 2.437217e-01 2.847224e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 636 - CA_Lyso_79 CA_Lyso_82 1 0.000000e+00 5.140076e-05 ; 0.439118 -5.140076e-05 2.120500e-04 1.957181e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 638 + CA_Lyso_79 N_Lyso_82 1 0.000000e+00 8.846778e-06 ; 0.379227 -8.846778e-06 0.000000e+00 4.321890e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 611 637 + CA_Lyso_79 CA_Lyso_82 1 0.000000e+00 3.220055e-05 ; 0.422333 -3.220055e-05 2.120500e-04 1.957181e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 638 + CA_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.410435e-05 ; 0.394257 -1.410435e-05 0.000000e+00 1.814438e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 611 639 CA_Lyso_79 CA_Lyso_84 1 2.061880e-02 6.899125e-04 ; 0.567660 1.540540e-01 2.792893e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 611 652 CA_Lyso_79 CB_Lyso_84 1 1.636695e-02 3.861315e-04 ; 0.535543 1.734365e-01 4.055396e-02 5.535750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 653 CA_Lyso_79 C_Lyso_84 1 9.155532e-03 1.282674e-04 ; 0.490989 1.633769e-01 3.341689e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 657 @@ -39631,7 +44227,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_79 CE_Lyso_85 1 7.925324e-03 4.723043e-05 ; 0.425795 3.324698e-01 8.651083e-01 2.241275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 664 CA_Lyso_79 NZ_Lyso_85 1 8.676752e-03 7.399965e-05 ; 0.452007 2.543459e-01 1.923937e-01 2.242300e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 611 665 CA_Lyso_79 C_Lyso_85 1 1.009165e-02 1.411609e-04 ; 0.490861 1.803643e-01 4.633707e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 666 - CA_Lyso_79 O_Lyso_85 1 0.000000e+00 4.353768e-06 ; 0.357469 -4.353768e-06 1.051052e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 611 667 CA_Lyso_79 CB_Lyso_88 1 1.866068e-02 4.112221e-04 ; 0.529491 2.116988e-01 8.468182e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 611 684 CA_Lyso_79 CD1_Lyso_88 1 1.076724e-02 1.364049e-04 ; 0.482823 2.124806e-01 8.596540e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 686 CA_Lyso_79 CD2_Lyso_88 1 1.076724e-02 1.364049e-04 ; 0.482823 2.124806e-01 8.596540e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 611 687 @@ -39642,14 +44237,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_79 CG_Lyso_80 1 0.000000e+00 3.721057e-05 ; 0.427453 -3.721057e-05 2.606537e-01 1.300462e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 621 CB_Lyso_79 CD_Lyso_80 1 0.000000e+00 3.158962e-05 ; 0.421660 -3.158962e-05 1.512262e-02 2.608251e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 622 CB_Lyso_79 NE_Lyso_80 1 0.000000e+00 3.965577e-06 ; 0.354698 -3.965577e-06 2.033560e-03 3.404225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 623 - CB_Lyso_79 C_Lyso_80 1 0.000000e+00 6.617278e-06 ; 0.370160 -6.617278e-06 1.142772e-03 5.642433e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 627 + CB_Lyso_79 C_Lyso_80 1 0.000000e+00 6.392866e-06 ; 0.369098 -6.392866e-06 1.142772e-03 5.642433e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 627 + CB_Lyso_79 O_Lyso_80 1 0.000000e+00 1.882788e-06 ; 0.333350 -1.882788e-06 0.000000e+00 2.173056e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 628 + CB_Lyso_79 N_Lyso_81 1 0.000000e+00 3.107636e-06 ; 0.347565 -3.107636e-06 0.000000e+00 9.784480e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 629 + CB_Lyso_79 CA_Lyso_81 1 0.000000e+00 2.616737e-05 ; 0.415094 -2.616737e-05 0.000000e+00 1.300014e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 630 + CB_Lyso_79 CB_Lyso_81 1 0.000000e+00 1.158490e-05 ; 0.387845 -1.158490e-05 0.000000e+00 6.111136e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 631 + CB_Lyso_79 CG_Lyso_81 1 0.000000e+00 4.160661e-06 ; 0.356120 -4.160661e-06 0.000000e+00 3.134323e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 632 + CB_Lyso_79 OD1_Lyso_81 1 0.000000e+00 4.105378e-06 ; 0.355724 -4.105378e-06 0.000000e+00 3.418650e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 633 + CB_Lyso_79 ND2_Lyso_81 1 0.000000e+00 8.190121e-06 ; 0.376797 -8.190121e-06 0.000000e+00 4.389273e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 634 + CB_Lyso_79 C_Lyso_81 1 0.000000e+00 3.648795e-06 ; 0.352246 -3.648795e-06 0.000000e+00 2.678691e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 635 + CB_Lyso_79 O_Lyso_81 1 0.000000e+00 2.279194e-06 ; 0.338700 -2.279194e-06 0.000000e+00 3.486573e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 636 + CB_Lyso_79 N_Lyso_82 1 0.000000e+00 1.458578e-06 ; 0.326333 -1.458578e-06 0.000000e+00 5.708237e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 612 637 + CB_Lyso_79 CA_Lyso_82 1 0.000000e+00 2.000044e-05 ; 0.405901 -2.000044e-05 0.000000e+00 2.718754e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 638 + CB_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.388255e-05 ; 0.393737 -1.388255e-05 0.000000e+00 2.315109e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 612 639 + CB_Lyso_79 O_Lyso_82 1 0.000000e+00 2.048401e-06 ; 0.335700 -2.048401e-06 0.000000e+00 1.602462e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 612 641 + CB_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.651836e-05 ; 0.399482 -1.651836e-05 0.000000e+00 2.276637e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 647 + CB_Lyso_79 NZ_Lyso_83 1 0.000000e+00 6.572779e-06 ; 0.369952 -6.572779e-06 0.000000e+00 1.849835e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 648 CB_Lyso_79 CA_Lyso_85 1 1.950837e-02 2.995321e-04 ; 0.498544 3.176427e-01 6.503698e-01 2.040000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 612 660 CB_Lyso_79 CB_Lyso_85 1 1.113125e-02 9.407612e-05 ; 0.451325 3.292673e-01 8.134058e-01 3.693250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 661 CB_Lyso_79 CG_Lyso_85 1 8.734843e-03 5.707738e-05 ; 0.432383 3.341844e-01 8.941272e-01 7.941000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 662 CB_Lyso_79 CD_Lyso_85 1 6.380495e-03 3.093353e-05 ; 0.411398 3.290177e-01 8.095089e-01 2.090750e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 663 CB_Lyso_79 CE_Lyso_85 1 7.710252e-03 4.727910e-05 ; 0.427826 3.143460e-01 6.103941e-01 3.885275e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 664 CB_Lyso_79 NZ_Lyso_85 1 6.363885e-03 4.507352e-05 ; 0.438228 2.246276e-01 1.086016e-01 2.331625e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 612 665 - CB_Lyso_79 CB_Lyso_88 1 0.000000e+00 1.694825e-05 ; 0.400338 -1.694825e-05 7.600625e-04 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 612 684 CB_Lyso_79 CD1_Lyso_88 1 5.413883e-03 5.332551e-05 ; 0.462989 1.374114e-01 2.027555e-02 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 686 CB_Lyso_79 CD2_Lyso_88 1 5.413883e-03 5.332551e-05 ; 0.462989 1.374114e-01 2.027555e-02 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 687 CB_Lyso_79 CE1_Lyso_88 1 4.912352e-03 5.044969e-05 ; 0.466224 1.195805e-01 1.438668e-02 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 612 688 @@ -39659,10 +44268,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_79 CA_Lyso_80 1 0.000000e+00 4.740748e-04 ; 0.528430 -4.740748e-04 9.702320e-01 9.931399e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 619 CG_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.447843e-04 ; 0.478696 -1.447843e-04 5.813172e-03 2.113668e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 620 CG_Lyso_79 CG_Lyso_80 1 0.000000e+00 2.509212e-05 ; 0.413645 -2.509212e-05 4.828922e-03 8.358752e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 621 - CG_Lyso_79 CD_Lyso_80 1 0.000000e+00 2.098984e-05 ; 0.407537 -2.098984e-05 1.002457e-03 2.025598e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 622 - CG_Lyso_79 NE_Lyso_80 1 0.000000e+00 1.553432e-05 ; 0.397443 -1.553432e-05 4.735000e-06 4.579870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 623 - CG_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.556282e-05 ; 0.397503 -1.556282e-05 1.000080e-03 3.521002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 624 - CG_Lyso_79 N_Lyso_85 1 0.000000e+00 8.686438e-06 ; 0.378649 -8.686438e-06 5.517325e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 659 + CG_Lyso_79 CD_Lyso_80 1 0.000000e+00 1.922566e-05 ; 0.404567 -1.922566e-05 1.002457e-03 2.025598e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 622 + CG_Lyso_79 NE_Lyso_80 1 0.000000e+00 8.913906e-06 ; 0.379466 -8.913906e-06 4.735000e-06 4.579870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 623 + CG_Lyso_79 CZ_Lyso_80 1 0.000000e+00 1.483432e-05 ; 0.395918 -1.483432e-05 1.000080e-03 3.521002e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 624 + CG_Lyso_79 C_Lyso_80 1 0.000000e+00 1.338225e-05 ; 0.392534 -1.338225e-05 0.000000e+00 2.432627e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 627 + CG_Lyso_79 O_Lyso_80 1 0.000000e+00 7.531286e-06 ; 0.374173 -7.531286e-06 0.000000e+00 1.657399e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 628 + CG_Lyso_79 N_Lyso_81 1 0.000000e+00 6.314721e-06 ; 0.368720 -6.314721e-06 0.000000e+00 7.056863e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 629 + CG_Lyso_79 CA_Lyso_81 1 0.000000e+00 5.674105e-05 ; 0.442750 -5.674105e-05 0.000000e+00 1.488862e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 630 + CG_Lyso_79 CB_Lyso_81 1 0.000000e+00 2.841358e-05 ; 0.417953 -2.841358e-05 0.000000e+00 7.138250e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 631 + CG_Lyso_79 CG_Lyso_81 1 0.000000e+00 8.754892e-06 ; 0.378897 -8.754892e-06 0.000000e+00 3.909821e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 632 + CG_Lyso_79 OD1_Lyso_81 1 0.000000e+00 5.434393e-06 ; 0.364135 -5.434393e-06 0.000000e+00 3.928902e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 633 + CG_Lyso_79 ND2_Lyso_81 1 0.000000e+00 1.588142e-05 ; 0.398175 -1.588142e-05 0.000000e+00 4.922528e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 613 634 + CG_Lyso_79 C_Lyso_81 1 0.000000e+00 7.632296e-06 ; 0.374589 -7.632296e-06 0.000000e+00 2.192031e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 635 + CG_Lyso_79 O_Lyso_81 1 0.000000e+00 6.847055e-06 ; 0.371215 -6.847055e-06 0.000000e+00 3.234258e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 636 + CG_Lyso_79 N_Lyso_82 1 0.000000e+00 8.843699e-06 ; 0.379216 -8.843699e-06 0.000000e+00 4.310410e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 613 637 + CG_Lyso_79 CA_Lyso_82 1 0.000000e+00 4.176972e-05 ; 0.431590 -4.176972e-05 0.000000e+00 2.943353e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 638 + CG_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.978199e-05 ; 0.405530 -1.978199e-05 0.000000e+00 2.593953e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 639 + CG_Lyso_79 O_Lyso_82 1 0.000000e+00 4.241861e-06 ; 0.356694 -4.241861e-06 0.000000e+00 1.656077e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 613 641 + CG_Lyso_79 CA_Lyso_83 1 0.000000e+00 6.574849e-05 ; 0.448219 -6.574849e-05 0.000000e+00 1.468872e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 643 + CG_Lyso_79 CG_Lyso_83 1 0.000000e+00 3.455172e-05 ; 0.424821 -3.455172e-05 0.000000e+00 2.530312e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 645 + CG_Lyso_79 CD_Lyso_83 1 0.000000e+00 3.667930e-05 ; 0.426942 -3.667930e-05 0.000000e+00 3.919177e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 646 + CG_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.277449e-05 ; 0.391017 -1.277449e-05 0.000000e+00 6.321885e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 647 + CG_Lyso_79 NZ_Lyso_83 1 0.000000e+00 1.538889e-05 ; 0.397131 -1.538889e-05 0.000000e+00 4.666102e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 613 648 + CG_Lyso_79 CG_Lyso_84 1 0.000000e+00 6.909523e-05 ; 0.450078 -6.909523e-05 0.000000e+00 2.051355e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 654 + CG_Lyso_79 CD1_Lyso_84 1 0.000000e+00 2.417330e-05 ; 0.412361 -2.417330e-05 0.000000e+00 1.624592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 655 + CG_Lyso_79 CD2_Lyso_84 1 0.000000e+00 2.417330e-05 ; 0.412361 -2.417330e-05 0.000000e+00 1.624592e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 613 656 CG_Lyso_79 CA_Lyso_85 1 2.068897e-02 3.231995e-04 ; 0.499983 3.310909e-01 8.424552e-01 1.317125e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 613 660 CG_Lyso_79 CB_Lyso_85 1 1.512975e-02 1.734053e-04 ; 0.474830 3.300207e-01 8.252836e-01 1.491200e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 661 CG_Lyso_79 CG_Lyso_85 1 9.381350e-03 6.570156e-05 ; 0.437406 3.348845e-01 9.062533e-01 3.142225e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 613 662 @@ -39685,15 +44315,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_79 CG_Lyso_89 1 5.003606e-03 6.918354e-05 ; 0.489914 9.046975e-02 8.216420e-03 1.250275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 697 CG_Lyso_79 OD1_Lyso_89 1 2.526839e-03 1.423319e-05 ; 0.421814 1.121483e-01 1.246952e-02 6.102750e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 613 698 CG_Lyso_79 OD2_Lyso_89 1 2.526839e-03 1.423319e-05 ; 0.421814 1.121483e-01 1.246952e-02 6.102750e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 613 699 - CG_Lyso_79 CZ_Lyso_96 1 0.000000e+00 1.310021e-05 ; 0.391838 -1.310021e-05 1.406390e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 613 753 CD1_Lyso_79 C_Lyso_79 1 0.000000e+00 1.889227e-05 ; 0.403977 -1.889227e-05 9.982566e-01 9.985232e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 616 CD1_Lyso_79 O_Lyso_79 1 0.000000e+00 3.515145e-06 ; 0.351152 -3.515145e-06 2.673015e-02 1.718936e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 617 CD1_Lyso_79 N_Lyso_80 1 0.000000e+00 3.864765e-06 ; 0.353938 -3.864765e-06 2.931547e-03 5.464843e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 618 CD1_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.096281e-05 ; 0.407494 -2.096281e-05 2.369302e-03 2.937732e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 619 - CD1_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.066183e-05 ; 0.385170 -1.066183e-05 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 620 - CD1_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.172961e-05 ; 0.388246 -1.172961e-05 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 621 - CD1_Lyso_79 CD_Lyso_80 1 0.000000e+00 9.823188e-06 ; 0.382550 -9.823188e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 622 - CD1_Lyso_79 CZ_Lyso_80 1 0.000000e+00 5.490501e-06 ; 0.364447 -5.490501e-06 5.001225e-04 1.293012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 624 + CD1_Lyso_79 CB_Lyso_80 1 0.000000e+00 6.387901e-06 ; 0.369074 -6.387901e-06 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 620 + CD1_Lyso_79 CG_Lyso_80 1 0.000000e+00 8.868208e-06 ; 0.379303 -8.868208e-06 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 621 + CD1_Lyso_79 CD_Lyso_80 1 0.000000e+00 5.545066e-06 ; 0.364747 -5.545066e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 622 + CD1_Lyso_79 C_Lyso_80 1 0.000000e+00 3.363348e-06 ; 0.349863 -3.363348e-06 0.000000e+00 2.479017e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 627 + CD1_Lyso_79 O_Lyso_80 1 0.000000e+00 2.007044e-06 ; 0.335130 -2.007044e-06 0.000000e+00 6.307745e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 628 + CD1_Lyso_79 N_Lyso_81 1 0.000000e+00 1.366832e-06 ; 0.324571 -1.366832e-06 0.000000e+00 1.128211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 629 + CD1_Lyso_79 CA_Lyso_81 1 0.000000e+00 1.507746e-05 ; 0.396455 -1.507746e-05 0.000000e+00 3.647787e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 630 + CD1_Lyso_79 CB_Lyso_81 1 0.000000e+00 8.768121e-06 ; 0.378944 -8.768121e-06 0.000000e+00 3.025088e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 631 + CD1_Lyso_79 CG_Lyso_81 1 0.000000e+00 2.456154e-06 ; 0.340817 -2.456154e-06 0.000000e+00 1.279338e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 632 + CD1_Lyso_79 OD1_Lyso_81 1 0.000000e+00 2.308531e-06 ; 0.339061 -2.308531e-06 0.000000e+00 2.310046e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 633 + CD1_Lyso_79 ND2_Lyso_81 1 0.000000e+00 6.853677e-06 ; 0.371245 -6.853677e-06 0.000000e+00 2.989279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 634 + CD1_Lyso_79 C_Lyso_81 1 0.000000e+00 2.115499e-06 ; 0.336603 -2.115499e-06 0.000000e+00 9.094412e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 635 + CD1_Lyso_79 O_Lyso_81 1 0.000000e+00 1.942054e-06 ; 0.334212 -1.942054e-06 0.000000e+00 1.755579e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 636 + CD1_Lyso_79 N_Lyso_82 1 0.000000e+00 2.811282e-06 ; 0.344674 -2.811282e-06 0.000000e+00 1.696052e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 637 + CD1_Lyso_79 CA_Lyso_82 1 0.000000e+00 1.576131e-05 ; 0.397923 -1.576131e-05 0.000000e+00 1.715158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 638 + CD1_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.239563e-05 ; 0.390037 -1.239563e-05 0.000000e+00 1.568666e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 639 + CD1_Lyso_79 CG_Lyso_83 1 0.000000e+00 1.267396e-05 ; 0.390759 -1.267396e-05 0.000000e+00 2.775247e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 645 + CD1_Lyso_79 CD_Lyso_83 1 0.000000e+00 1.320820e-05 ; 0.392106 -1.320820e-05 0.000000e+00 3.759005e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 646 + CD1_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.041688e-05 ; 0.384425 -1.041688e-05 0.000000e+00 6.479012e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 647 + CD1_Lyso_79 NZ_Lyso_83 1 0.000000e+00 5.563865e-06 ; 0.364850 -5.563865e-06 0.000000e+00 4.611537e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 648 + CD1_Lyso_79 CG_Lyso_84 1 0.000000e+00 2.464328e-05 ; 0.413024 -2.464328e-05 0.000000e+00 1.849267e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 654 + CD1_Lyso_79 CD1_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 655 + CD1_Lyso_79 CD2_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 614 656 CD1_Lyso_79 N_Lyso_85 1 4.011308e-03 2.299120e-05 ; 0.423038 1.749646e-01 4.176419e-02 6.195000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 659 CD1_Lyso_79 CA_Lyso_85 1 4.376591e-03 1.442786e-05 ; 0.385784 3.319021e-01 8.557095e-01 1.489725e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 660 CD1_Lyso_79 CB_Lyso_85 1 4.024671e-03 1.224634e-05 ; 0.380668 3.306698e-01 8.356562e-01 1.749600e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 661 @@ -39703,8 +44351,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_79 NZ_Lyso_85 1 2.565010e-03 5.747321e-06 ; 0.361740 2.861887e-01 3.550590e-01 1.112550e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 614 665 CD1_Lyso_79 C_Lyso_85 1 5.031521e-03 2.428342e-05 ; 0.411088 2.606326e-01 2.171344e-01 1.886500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 666 CD1_Lyso_79 O_Lyso_85 1 1.676440e-03 2.796266e-06 ; 0.344375 2.512681e-01 1.813301e-01 8.600000e-07 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 667 - CD1_Lyso_79 CA_Lyso_86 1 0.000000e+00 3.005464e-05 ; 0.419913 -3.005464e-05 2.526575e-04 1.061350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 669 - CD1_Lyso_79 N_Lyso_88 1 0.000000e+00 4.003940e-06 ; 0.354983 -4.003940e-06 7.118000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 682 CD1_Lyso_79 CA_Lyso_88 1 1.359285e-02 1.818681e-04 ; 0.487238 2.539828e-01 1.910543e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 683 CD1_Lyso_79 CB_Lyso_88 1 5.245567e-03 2.162610e-05 ; 0.400434 3.180875e-01 6.559605e-01 6.503750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 684 CD1_Lyso_79 CG_Lyso_88 1 4.991670e-03 1.977389e-05 ; 0.397778 3.150211e-01 6.183750e-01 3.942750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 685 @@ -39715,7 +44361,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_79 CZ_Lyso_88 1 4.527128e-03 1.906054e-05 ; 0.401839 2.688131e-01 2.541517e-01 6.618750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 690 CD1_Lyso_79 OH_Lyso_88 1 1.551544e-03 5.119352e-06 ; 0.385841 1.175582e-01 1.383759e-02 5.168250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 614 691 CD1_Lyso_79 C_Lyso_88 1 3.897301e-03 2.511488e-05 ; 0.431381 1.511948e-01 2.643382e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 614 692 - CD1_Lyso_79 O_Lyso_88 1 0.000000e+00 1.811019e-06 ; 0.332272 -1.811019e-06 3.789550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 614 693 CD1_Lyso_79 N_Lyso_89 1 2.849291e-03 1.087843e-05 ; 0.395341 1.865724e-01 5.221671e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 614 694 CD1_Lyso_79 CA_Lyso_89 1 1.049524e-02 1.125794e-04 ; 0.469618 2.446053e-01 1.595105e-01 5.003000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 614 695 CD1_Lyso_79 CB_Lyso_89 1 4.964452e-03 2.863557e-05 ; 0.423486 2.151675e-01 9.052710e-02 9.272750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 614 696 @@ -39729,10 +44374,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 O_Lyso_79 1 0.000000e+00 3.515145e-06 ; 0.351152 -3.515145e-06 2.673015e-02 1.718936e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 617 CD2_Lyso_79 N_Lyso_80 1 0.000000e+00 3.864765e-06 ; 0.353938 -3.864765e-06 2.931547e-03 5.464843e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 618 CD2_Lyso_79 CA_Lyso_80 1 0.000000e+00 2.096281e-05 ; 0.407494 -2.096281e-05 2.369302e-03 2.937732e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 619 - CD2_Lyso_79 CB_Lyso_80 1 0.000000e+00 1.066183e-05 ; 0.385170 -1.066183e-05 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 620 - CD2_Lyso_79 CG_Lyso_80 1 0.000000e+00 1.172961e-05 ; 0.388246 -1.172961e-05 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 621 - CD2_Lyso_79 CD_Lyso_80 1 0.000000e+00 9.823188e-06 ; 0.382550 -9.823188e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 622 - CD2_Lyso_79 CZ_Lyso_80 1 0.000000e+00 5.490501e-06 ; 0.364447 -5.490501e-06 5.001225e-04 1.293012e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 624 + CD2_Lyso_79 CB_Lyso_80 1 0.000000e+00 6.387901e-06 ; 0.369074 -6.387901e-06 1.271925e-04 2.063861e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 620 + CD2_Lyso_79 CG_Lyso_80 1 0.000000e+00 8.868208e-06 ; 0.379303 -8.868208e-06 2.837025e-04 2.182465e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 621 + CD2_Lyso_79 CD_Lyso_80 1 0.000000e+00 5.545066e-06 ; 0.364747 -5.545066e-06 1.268900e-04 8.220452e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 622 + CD2_Lyso_79 C_Lyso_80 1 0.000000e+00 3.363348e-06 ; 0.349863 -3.363348e-06 0.000000e+00 2.479017e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 627 + CD2_Lyso_79 O_Lyso_80 1 0.000000e+00 2.007044e-06 ; 0.335130 -2.007044e-06 0.000000e+00 6.307745e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 628 + CD2_Lyso_79 N_Lyso_81 1 0.000000e+00 1.366832e-06 ; 0.324571 -1.366832e-06 0.000000e+00 1.128211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 629 + CD2_Lyso_79 CA_Lyso_81 1 0.000000e+00 1.507746e-05 ; 0.396455 -1.507746e-05 0.000000e+00 3.647787e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 630 + CD2_Lyso_79 CB_Lyso_81 1 0.000000e+00 8.768121e-06 ; 0.378944 -8.768121e-06 0.000000e+00 3.025088e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 631 + CD2_Lyso_79 CG_Lyso_81 1 0.000000e+00 2.456154e-06 ; 0.340817 -2.456154e-06 0.000000e+00 1.279338e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 632 + CD2_Lyso_79 OD1_Lyso_81 1 0.000000e+00 2.308531e-06 ; 0.339061 -2.308531e-06 0.000000e+00 2.310046e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 633 + CD2_Lyso_79 ND2_Lyso_81 1 0.000000e+00 6.853677e-06 ; 0.371245 -6.853677e-06 0.000000e+00 2.989279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 634 + CD2_Lyso_79 C_Lyso_81 1 0.000000e+00 2.115499e-06 ; 0.336603 -2.115499e-06 0.000000e+00 9.094412e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 635 + CD2_Lyso_79 O_Lyso_81 1 0.000000e+00 1.942054e-06 ; 0.334212 -1.942054e-06 0.000000e+00 1.755579e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 636 + CD2_Lyso_79 N_Lyso_82 1 0.000000e+00 2.811282e-06 ; 0.344674 -2.811282e-06 0.000000e+00 1.696052e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 637 + CD2_Lyso_79 CA_Lyso_82 1 0.000000e+00 1.576131e-05 ; 0.397923 -1.576131e-05 0.000000e+00 1.715158e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 638 + CD2_Lyso_79 CB_Lyso_82 1 0.000000e+00 1.239563e-05 ; 0.390037 -1.239563e-05 0.000000e+00 1.568666e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 639 + CD2_Lyso_79 CG_Lyso_83 1 0.000000e+00 1.267396e-05 ; 0.390759 -1.267396e-05 0.000000e+00 2.775247e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 645 + CD2_Lyso_79 CD_Lyso_83 1 0.000000e+00 1.320820e-05 ; 0.392106 -1.320820e-05 0.000000e+00 3.759005e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 646 + CD2_Lyso_79 CE_Lyso_83 1 0.000000e+00 1.041688e-05 ; 0.384425 -1.041688e-05 0.000000e+00 6.479012e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 647 + CD2_Lyso_79 NZ_Lyso_83 1 0.000000e+00 5.563865e-06 ; 0.364850 -5.563865e-06 0.000000e+00 4.611537e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 648 + CD2_Lyso_79 CG_Lyso_84 1 0.000000e+00 2.464328e-05 ; 0.413024 -2.464328e-05 0.000000e+00 1.849267e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 654 + CD2_Lyso_79 CD1_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 655 + CD2_Lyso_79 CD2_Lyso_84 1 0.000000e+00 8.698267e-06 ; 0.378692 -8.698267e-06 0.000000e+00 1.558045e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 615 656 CD2_Lyso_79 N_Lyso_85 1 4.011308e-03 2.299120e-05 ; 0.423038 1.749646e-01 4.176419e-02 6.195000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 659 CD2_Lyso_79 CA_Lyso_85 1 4.376591e-03 1.442786e-05 ; 0.385784 3.319021e-01 8.557095e-01 1.489725e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 660 CD2_Lyso_79 CB_Lyso_85 1 4.024671e-03 1.224634e-05 ; 0.380668 3.306698e-01 8.356562e-01 1.749600e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 661 @@ -39742,8 +44406,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 NZ_Lyso_85 1 2.565010e-03 5.747321e-06 ; 0.361740 2.861887e-01 3.550590e-01 1.112550e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 615 665 CD2_Lyso_79 C_Lyso_85 1 5.031521e-03 2.428342e-05 ; 0.411088 2.606326e-01 2.171344e-01 1.886500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 666 CD2_Lyso_79 O_Lyso_85 1 1.676440e-03 2.796266e-06 ; 0.344375 2.512681e-01 1.813301e-01 8.600000e-07 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 667 - CD2_Lyso_79 CA_Lyso_86 1 0.000000e+00 3.005464e-05 ; 0.419913 -3.005464e-05 2.526575e-04 1.061350e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 669 - CD2_Lyso_79 N_Lyso_88 1 0.000000e+00 4.003940e-06 ; 0.354983 -4.003940e-06 7.118000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 682 CD2_Lyso_79 CA_Lyso_88 1 1.359285e-02 1.818681e-04 ; 0.487238 2.539828e-01 1.910543e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 683 CD2_Lyso_79 CB_Lyso_88 1 5.245567e-03 2.162610e-05 ; 0.400434 3.180875e-01 6.559605e-01 6.503750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 684 CD2_Lyso_79 CG_Lyso_88 1 4.991670e-03 1.977389e-05 ; 0.397778 3.150211e-01 6.183750e-01 3.942750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 685 @@ -39754,7 +44416,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_79 CZ_Lyso_88 1 4.527128e-03 1.906054e-05 ; 0.401839 2.688131e-01 2.541517e-01 6.618750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 690 CD2_Lyso_79 OH_Lyso_88 1 1.551544e-03 5.119352e-06 ; 0.385841 1.175582e-01 1.383759e-02 5.168250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 615 691 CD2_Lyso_79 C_Lyso_88 1 3.897301e-03 2.511488e-05 ; 0.431381 1.511948e-01 2.643382e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 615 692 - CD2_Lyso_79 O_Lyso_88 1 0.000000e+00 1.811019e-06 ; 0.332272 -1.811019e-06 3.789550e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 615 693 CD2_Lyso_79 N_Lyso_89 1 2.849291e-03 1.087843e-05 ; 0.395341 1.865724e-01 5.221671e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 615 694 CD2_Lyso_79 CA_Lyso_89 1 1.049524e-02 1.125794e-04 ; 0.469618 2.446053e-01 1.595105e-01 5.003000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 615 695 CD2_Lyso_79 CB_Lyso_89 1 4.964452e-03 2.863557e-05 ; 0.423486 2.151675e-01 9.052710e-02 9.272750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 615 696 @@ -39774,10 +44435,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_79 N_Lyso_81 1 0.000000e+00 9.037599e-07 ; 0.313572 -9.037599e-07 9.999859e-01 9.351221e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 629 C_Lyso_79 CA_Lyso_81 1 0.000000e+00 6.519964e-06 ; 0.369704 -6.519964e-06 9.999545e-01 7.215260e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 630 C_Lyso_79 CB_Lyso_81 1 0.000000e+00 1.404254e-05 ; 0.394113 -1.404254e-05 2.040828e-01 1.485387e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 631 + C_Lyso_79 CG_Lyso_81 1 0.000000e+00 1.577045e-06 ; 0.328463 -1.577045e-06 0.000000e+00 4.484225e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 616 632 + C_Lyso_79 OD1_Lyso_81 1 0.000000e+00 5.838801e-07 ; 0.302362 -5.838801e-07 0.000000e+00 4.144103e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 616 633 + C_Lyso_79 ND2_Lyso_81 1 0.000000e+00 2.202207e-06 ; 0.337731 -2.202207e-06 0.000000e+00 6.023073e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 616 634 C_Lyso_79 C_Lyso_81 1 2.960696e-03 1.720480e-05 ; 0.424010 1.273732e-01 3.653768e-01 3.149828e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 616 635 C_Lyso_79 O_Lyso_81 1 1.033211e-03 3.272171e-06 ; 0.383214 8.156085e-02 1.142286e-01 2.377788e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 616 636 - C_Lyso_79 CA_Lyso_82 1 0.000000e+00 7.795644e-06 ; 0.375250 -7.795644e-06 4.680425e-04 1.245636e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 638 - C_Lyso_79 N_Lyso_85 1 0.000000e+00 1.879325e-06 ; 0.333299 -1.879325e-06 2.879575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 659 + C_Lyso_79 N_Lyso_82 1 0.000000e+00 5.314169e-07 ; 0.299999 -5.314169e-07 0.000000e+00 6.827240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 616 637 + C_Lyso_79 CA_Lyso_82 1 0.000000e+00 5.552430e-06 ; 0.364788 -5.552430e-06 4.680425e-04 1.245636e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 638 + C_Lyso_79 CB_Lyso_82 1 0.000000e+00 2.275804e-06 ; 0.338658 -2.275804e-06 0.000000e+00 1.100757e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 616 639 C_Lyso_79 CA_Lyso_85 1 1.232368e-02 1.146381e-04 ; 0.458597 3.312011e-01 8.442440e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 616 660 C_Lyso_79 CB_Lyso_85 1 3.779051e-03 1.051712e-05 ; 0.375047 3.394758e-01 9.899630e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 661 C_Lyso_79 CG_Lyso_85 1 4.037911e-03 1.203874e-05 ; 0.379377 3.385887e-01 9.732083e-01 2.502000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 616 662 @@ -39794,12 +44459,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_79 O_Lyso_80 1 0.000000e+00 1.284966e-05 ; 0.391208 -1.284966e-05 9.900497e-01 8.587617e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 628 O_Lyso_79 N_Lyso_81 1 0.000000e+00 1.581163e-06 ; 0.328535 -1.581163e-06 8.896613e-01 5.697660e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 629 O_Lyso_79 CA_Lyso_81 1 0.000000e+00 7.985398e-06 ; 0.376003 -7.985398e-06 6.755515e-01 4.226862e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 630 - O_Lyso_79 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 633 + O_Lyso_79 CB_Lyso_81 1 0.000000e+00 2.262135e-06 ; 0.338488 -2.262135e-06 0.000000e+00 1.465728e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 617 631 + O_Lyso_79 CG_Lyso_81 1 0.000000e+00 8.011605e-07 ; 0.310439 -8.011605e-07 0.000000e+00 8.680563e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 617 632 + O_Lyso_79 OD1_Lyso_81 1 0.000000e+00 1.067535e-05 ; 0.385211 -1.067535e-05 0.000000e+00 2.055314e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 633 + O_Lyso_79 ND2_Lyso_81 1 0.000000e+00 2.301171e-06 ; 0.338971 -2.301171e-06 0.000000e+00 8.476029e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 617 634 O_Lyso_79 C_Lyso_81 1 1.163756e-03 3.278222e-06 ; 0.375805 1.032823e-01 1.599759e-01 2.192438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 617 635 O_Lyso_79 O_Lyso_81 1 1.264667e-03 3.464705e-06 ; 0.374066 1.154054e-01 6.805588e-01 7.386287e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 636 - O_Lyso_79 N_Lyso_82 1 0.000000e+00 3.964864e-07 ; 0.292765 -3.964864e-07 6.176500e-04 9.552920e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 637 + O_Lyso_79 N_Lyso_82 1 0.000000e+00 3.343463e-07 ; 0.288635 -3.343463e-07 6.176500e-04 9.552920e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 617 637 O_Lyso_79 CA_Lyso_82 1 0.000000e+00 3.949634e-05 ; 0.429582 -3.949634e-05 6.258428e-03 1.544441e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 638 - O_Lyso_79 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 641 + O_Lyso_79 CB_Lyso_82 1 0.000000e+00 2.495822e-06 ; 0.341272 -2.495822e-06 0.000000e+00 1.335547e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 617 639 + O_Lyso_79 O_Lyso_82 1 0.000000e+00 3.606794e-06 ; 0.351906 -3.606794e-06 0.000000e+00 5.411737e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 617 641 O_Lyso_79 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 650 O_Lyso_79 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 617 658 O_Lyso_79 CA_Lyso_85 1 7.478447e-03 4.561299e-05 ; 0.427444 3.065309e-01 5.251696e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 617 660 @@ -39913,9 +44582,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_80 CZ_Lyso_80 1 0.000000e+00 5.126320e-06 ; 0.362369 -5.126320e-06 6.613382e-03 5.323712e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 624 N_Lyso_80 CA_Lyso_81 1 0.000000e+00 4.051983e-06 ; 0.355336 -4.051983e-06 1.000000e+00 9.999475e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 630 N_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.712468e-06 ; 0.359836 -4.712468e-06 7.598521e-01 2.041584e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 631 - N_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.209438e-06 ; 0.321279 -1.209438e-06 6.228875e-04 3.099609e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 618 634 + N_Lyso_80 CG_Lyso_81 1 0.000000e+00 7.939120e-07 ; 0.310204 -7.939120e-07 0.000000e+00 2.761688e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 632 + N_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.051167e-07 ; 0.286443 -3.051167e-07 0.000000e+00 2.592861e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 618 633 + N_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.016207e-06 ; 0.316652 -1.016207e-06 6.228875e-04 3.099609e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 618 634 N_Lyso_80 C_Lyso_81 1 0.000000e+00 1.973763e-06 ; 0.334663 -1.973763e-06 1.011913e-01 4.830897e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 618 635 N_Lyso_80 O_Lyso_81 1 0.000000e+00 1.841817e-07 ; 0.274644 -1.841817e-07 2.566237e-03 1.892147e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 618 636 + N_Lyso_80 N_Lyso_82 1 0.000000e+00 1.050047e-06 ; 0.317517 -1.050047e-06 0.000000e+00 5.319995e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 618 637 + N_Lyso_80 CA_Lyso_82 1 0.000000e+00 8.749950e-06 ; 0.378879 -8.749950e-06 0.000000e+00 3.975150e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 638 + N_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.965444e-06 ; 0.346211 -2.965444e-06 0.000000e+00 2.449815e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 618 639 N_Lyso_80 CA_Lyso_85 1 3.346196e-03 3.116677e-05 ; 0.458694 8.981546e-02 8.113622e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 618 660 N_Lyso_80 CB_Lyso_85 1 5.986930e-03 3.599429e-05 ; 0.426421 2.489515e-01 1.734245e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 661 N_Lyso_80 CG_Lyso_85 1 2.674456e-03 9.621203e-06 ; 0.391440 1.858581e-01 5.150397e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 618 662 @@ -39927,33 +44601,56 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_80 NH2_Lyso_80 1 0.000000e+00 2.333582e-06 ; 0.339366 -2.333582e-06 2.562343e-02 1.777010e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 626 CA_Lyso_80 CB_Lyso_81 1 0.000000e+00 4.331343e-05 ; 0.432898 -4.331343e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 631 CA_Lyso_80 CG_Lyso_81 1 0.000000e+00 4.949951e-05 ; 0.437741 -4.949951e-05 2.114496e-02 6.504129e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 632 - CA_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.694419e-06 ; 0.359720 -4.694419e-06 1.035500e-03 3.456511e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 633 + CA_Lyso_80 OD1_Lyso_81 1 0.000000e+00 4.484681e-06 ; 0.358353 -4.484681e-06 1.035500e-03 3.456511e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 633 CA_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.349458e-05 ; 0.411384 -2.349458e-05 2.056955e-02 3.532083e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 634 CA_Lyso_80 C_Lyso_81 1 0.000000e+00 1.289283e-05 ; 0.391317 -1.289283e-05 1.000000e+00 9.999986e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 635 CA_Lyso_80 O_Lyso_81 1 0.000000e+00 1.053402e-05 ; 0.384783 -1.053402e-05 7.436707e-01 7.127936e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 636 CA_Lyso_80 N_Lyso_82 1 0.000000e+00 2.216009e-05 ; 0.409384 -2.216009e-05 7.431805e-01 4.625053e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 637 CA_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.074082e-04 ; 0.466931 -1.074082e-04 6.741119e-01 4.426139e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 638 - CA_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.227093e-05 ; 0.409554 -2.227093e-05 3.519950e-04 9.575570e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 639 + CA_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.715727e-05 ; 0.400747 -1.715727e-05 3.519950e-04 9.575570e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 639 + CA_Lyso_80 C_Lyso_82 1 0.000000e+00 5.377115e-06 ; 0.363814 -5.377115e-06 0.000000e+00 1.416927e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 619 640 + CA_Lyso_80 O_Lyso_82 1 0.000000e+00 2.269731e-06 ; 0.338583 -2.269731e-06 0.000000e+00 2.296768e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 619 641 + CA_Lyso_80 N_Lyso_83 1 0.000000e+00 7.678898e-06 ; 0.374779 -7.678898e-06 0.000000e+00 1.576172e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 619 642 + CA_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.847204e-05 ; 0.454876 -7.847204e-05 0.000000e+00 5.229480e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 643 + CA_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.725986e-05 ; 0.427501 -3.725986e-05 0.000000e+00 4.416178e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 644 + CA_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.710340e-05 ; 0.427351 -3.710340e-05 0.000000e+00 4.276340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 645 + CA_Lyso_80 CD_Lyso_83 1 0.000000e+00 3.608274e-05 ; 0.426359 -3.608274e-05 0.000000e+00 3.466682e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 646 + CA_Lyso_80 CE_Lyso_83 1 0.000000e+00 3.692941e-05 ; 0.427183 -3.692941e-05 0.000000e+00 4.126035e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 647 + CA_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.429221e-05 ; 0.394692 -1.429221e-05 0.000000e+00 2.692145e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 648 + CA_Lyso_80 CG_Lyso_84 1 0.000000e+00 6.907012e-05 ; 0.450064 -6.907012e-05 0.000000e+00 2.046222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 654 + CA_Lyso_80 CD1_Lyso_84 1 0.000000e+00 2.386811e-05 ; 0.411925 -2.386811e-05 0.000000e+00 1.493532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 655 + CA_Lyso_80 CD2_Lyso_84 1 0.000000e+00 2.386811e-05 ; 0.411925 -2.386811e-05 0.000000e+00 1.493532e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 619 656 CA_Lyso_80 CA_Lyso_85 1 2.604883e-02 7.972047e-04 ; 0.559281 2.127877e-01 8.647497e-02 4.607500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 619 660 CA_Lyso_80 CB_Lyso_85 1 2.020252e-02 3.208149e-04 ; 0.501351 3.180507e-01 6.554961e-01 6.663250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 661 CA_Lyso_80 CG_Lyso_85 1 1.242327e-02 1.449421e-04 ; 0.476241 2.662057e-01 2.417149e-01 5.017500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 662 CA_Lyso_80 CD_Lyso_85 1 8.397394e-03 6.219720e-05 ; 0.441507 2.834381e-01 3.367546e-01 3.861500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 663 CA_Lyso_80 CE_Lyso_85 1 5.119041e-03 2.972909e-05 ; 0.423967 2.203614e-01 1.000423e-01 7.569225e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 664 CA_Lyso_80 NZ_Lyso_85 1 2.398072e-03 7.918301e-06 ; 0.385888 1.815651e-01 4.742026e-02 7.008775e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 619 665 - CA_Lyso_80 CB_Lyso_108 1 0.000000e+00 4.488124e-05 ; 0.434182 -4.488124e-05 9.806750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 619 838 CB_Lyso_80 CZ_Lyso_80 1 0.000000e+00 3.769963e-06 ; 0.353206 -3.769963e-06 9.999558e-01 9.994804e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 624 CB_Lyso_80 NH1_Lyso_80 1 0.000000e+00 1.405954e-06 ; 0.325335 -1.405954e-06 5.700123e-01 6.617105e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 625 CB_Lyso_80 NH2_Lyso_80 1 0.000000e+00 1.405954e-06 ; 0.325335 -1.405954e-06 5.700123e-01 6.617105e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 626 CB_Lyso_80 CA_Lyso_81 1 0.000000e+00 3.848690e-05 ; 0.428656 -3.848690e-05 9.999897e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 630 CB_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.133349e-05 ; 0.408089 -2.133349e-05 8.030122e-01 5.351780e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 631 CB_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.911830e-05 ; 0.404378 -1.911830e-05 7.755590e-03 8.561507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 632 - CB_Lyso_80 OD1_Lyso_81 1 0.000000e+00 2.981839e-06 ; 0.346370 -2.981839e-06 4.998600e-04 5.269082e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 633 + CB_Lyso_80 OD1_Lyso_81 1 0.000000e+00 2.655672e-06 ; 0.343042 -2.655672e-06 4.998600e-04 5.269082e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 633 CB_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.862579e-06 ; 0.371285 -6.862579e-06 1.963980e-02 5.321831e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 620 634 CB_Lyso_80 C_Lyso_81 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.409742e-03 5.755484e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 635 - CB_Lyso_80 CB_Lyso_85 1 0.000000e+00 2.874431e-05 ; 0.418356 -2.874431e-05 5.127500e-06 7.935000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 661 - CB_Lyso_80 CG_Lyso_85 1 0.000000e+00 1.621734e-05 ; 0.398870 -1.621734e-05 1.036012e-03 1.230775e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 662 + CB_Lyso_80 O_Lyso_81 1 0.000000e+00 1.906172e-06 ; 0.333693 -1.906172e-06 0.000000e+00 2.340289e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 636 + CB_Lyso_80 N_Lyso_82 1 0.000000e+00 3.010477e-06 ; 0.346646 -3.010477e-06 0.000000e+00 8.740287e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 620 637 + CB_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.589459e-05 ; 0.414732 -2.589459e-05 0.000000e+00 1.296251e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 638 + CB_Lyso_80 CB_Lyso_82 1 0.000000e+00 8.827604e-06 ; 0.379158 -8.827604e-06 0.000000e+00 5.890926e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 639 + CB_Lyso_80 C_Lyso_82 1 0.000000e+00 3.162341e-06 ; 0.348071 -3.162341e-06 0.000000e+00 1.593914e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 640 + CB_Lyso_80 O_Lyso_82 1 0.000000e+00 2.956042e-06 ; 0.346119 -2.956042e-06 0.000000e+00 2.381664e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 620 641 + CB_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.200997e-05 ; 0.389011 -1.200997e-05 0.000000e+00 6.708440e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 643 + CB_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.819365e-05 ; 0.402711 -1.819365e-05 0.000000e+00 4.630332e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 644 + CB_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.827841e-05 ; 0.402867 -1.827841e-05 0.000000e+00 4.799682e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 645 + CB_Lyso_80 CD_Lyso_83 1 0.000000e+00 1.778678e-05 ; 0.401953 -1.778678e-05 0.000000e+00 3.897017e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 646 + CB_Lyso_80 CE_Lyso_83 1 0.000000e+00 1.835991e-05 ; 0.403016 -1.835991e-05 0.000000e+00 4.968350e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 647 + CB_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.130357e-06 ; 0.372471 -7.130357e-06 0.000000e+00 3.291357e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 620 648 + CB_Lyso_80 CG_Lyso_84 1 0.000000e+00 3.488043e-05 ; 0.425156 -3.488043e-05 0.000000e+00 2.707275e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 620 654 + CB_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.208255e-05 ; 0.389206 -1.208255e-05 0.000000e+00 1.983487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 655 + CB_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.208255e-05 ; 0.389206 -1.208255e-05 0.000000e+00 1.983487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 620 656 CB_Lyso_80 CD_Lyso_85 1 4.195458e-03 5.523229e-05 ; 0.485925 7.967199e-02 6.674920e-03 4.302100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 663 - CB_Lyso_80 CB_Lyso_108 1 0.000000e+00 2.116387e-05 ; 0.407818 -2.116387e-05 1.273525e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 620 838 CB_Lyso_80 CD_Lyso_108 1 2.052505e-03 1.288446e-05 ; 0.429500 8.174142e-02 6.946087e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 620 840 CB_Lyso_80 OE1_Lyso_108 1 7.556807e-04 1.500673e-06 ; 0.354534 9.513291e-02 8.987782e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 620 841 CB_Lyso_80 OE2_Lyso_108 1 7.556807e-04 1.500673e-06 ; 0.354534 9.513291e-02 8.987782e-03 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 620 842 @@ -39966,10 +44663,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.290256e-05 ; 0.391342 -1.290256e-05 1.787500e-02 4.122326e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 632 CG_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.614067e-06 ; 0.351965 -3.614067e-06 1.773845e-03 3.048112e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 633 CG_Lyso_80 ND2_Lyso_81 1 0.000000e+00 4.234575e-06 ; 0.356643 -4.234575e-06 1.895619e-02 3.222341e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 634 - CG_Lyso_80 C_Lyso_81 1 0.000000e+00 8.518190e-06 ; 0.378032 -8.518190e-06 1.853525e-04 2.834129e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 635 - CG_Lyso_80 CD_Lyso_85 1 0.000000e+00 1.677990e-05 ; 0.400005 -1.677990e-05 8.162675e-04 7.557900e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 663 - CG_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.976703e-05 ; 0.405504 -1.976703e-05 2.301875e-04 9.737125e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 664 - CG_Lyso_80 NZ_Lyso_85 1 0.000000e+00 6.747663e-06 ; 0.370763 -6.747663e-06 9.367800e-04 9.470550e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 665 + CG_Lyso_80 C_Lyso_81 1 0.000000e+00 6.532802e-06 ; 0.369764 -6.532802e-06 1.853525e-04 2.834129e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 635 + CG_Lyso_80 O_Lyso_81 1 0.000000e+00 3.505222e-06 ; 0.351069 -3.505222e-06 0.000000e+00 1.855349e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 636 + CG_Lyso_80 N_Lyso_82 1 0.000000e+00 3.337503e-06 ; 0.349638 -3.337503e-06 0.000000e+00 6.533745e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 621 637 + CG_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.861319e-05 ; 0.418197 -2.861319e-05 0.000000e+00 1.348194e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 638 + CG_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.288534e-05 ; 0.391298 -1.288534e-05 0.000000e+00 6.810820e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 639 + CG_Lyso_80 C_Lyso_82 1 0.000000e+00 3.339459e-06 ; 0.349655 -3.339459e-06 0.000000e+00 1.162936e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 640 + CG_Lyso_80 O_Lyso_82 1 0.000000e+00 4.211899e-06 ; 0.356484 -4.211899e-06 0.000000e+00 1.641997e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 621 641 + CG_Lyso_80 CA_Lyso_83 1 0.000000e+00 3.820881e-05 ; 0.428398 -3.820881e-05 0.000000e+00 5.367837e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 643 + CG_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.737423e-05 ; 0.401167 -1.737423e-05 0.000000e+00 3.271947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 644 + CG_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.800582e-05 ; 0.402363 -1.800582e-05 0.000000e+00 4.276060e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 645 + CG_Lyso_80 CD_Lyso_83 1 0.000000e+00 1.781261e-05 ; 0.402001 -1.781261e-05 0.000000e+00 3.939907e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 646 + CG_Lyso_80 CE_Lyso_83 1 0.000000e+00 1.859354e-05 ; 0.403441 -1.859354e-05 0.000000e+00 5.485410e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 647 + CG_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.335494e-06 ; 0.373353 -7.335494e-06 0.000000e+00 4.068562e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 621 648 + CG_Lyso_80 CG_Lyso_84 1 0.000000e+00 3.615367e-05 ; 0.426428 -3.615367e-05 0.000000e+00 3.517620e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 621 654 + CG_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.254574e-05 ; 0.390428 -1.254574e-05 0.000000e+00 2.580333e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 655 + CG_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.254574e-05 ; 0.390428 -1.254574e-05 0.000000e+00 2.580333e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 621 656 CG_Lyso_80 CB_Lyso_108 1 4.959408e-03 7.721857e-05 ; 0.499707 7.963022e-02 6.669557e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 838 CG_Lyso_80 CG_Lyso_108 1 9.370388e-03 1.019034e-04 ; 0.470694 2.154102e-01 9.095086e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 621 839 CG_Lyso_80 CD_Lyso_108 1 3.523414e-03 1.320744e-05 ; 0.394133 2.349897e-01 1.325660e-01 6.625000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 621 840 @@ -39981,12 +44690,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_80 CA_Lyso_81 1 0.000000e+00 2.566319e-05 ; 0.414422 -2.566319e-05 2.127587e-01 3.000173e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 630 CD_Lyso_80 CB_Lyso_81 1 0.000000e+00 8.985229e-06 ; 0.379718 -8.985229e-06 2.044411e-02 2.968421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 631 CD_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.353191e-06 ; 0.339603 -2.353191e-06 2.641260e-03 1.382851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 632 - CD_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.796422e-06 ; 0.353412 -3.796422e-06 5.000050e-04 1.479893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 633 + CD_Lyso_80 OD1_Lyso_81 1 0.000000e+00 3.470345e-06 ; 0.350777 -3.470345e-06 5.000050e-04 1.479893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 633 CD_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.331016e-07 ; 0.304408 -6.331016e-07 1.519409e-02 1.576666e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 634 - CD_Lyso_80 C_Lyso_81 1 0.000000e+00 5.496868e-06 ; 0.364482 -5.496868e-06 3.263525e-04 4.883077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 635 - CD_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.817641e-05 ; 0.402679 -1.817641e-05 4.999025e-04 1.594760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 664 - CD_Lyso_80 NZ_Lyso_85 1 0.000000e+00 6.902784e-06 ; 0.371466 -6.902784e-06 7.980300e-04 1.371030e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 665 - CD_Lyso_80 CB_Lyso_108 1 0.000000e+00 1.824596e-05 ; 0.402807 -1.824596e-05 4.385500e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 838 + CD_Lyso_80 C_Lyso_81 1 0.000000e+00 4.059168e-06 ; 0.355388 -4.059168e-06 3.263525e-04 4.883077e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 635 + CD_Lyso_80 O_Lyso_81 1 0.000000e+00 1.887179e-06 ; 0.333414 -1.887179e-06 0.000000e+00 6.185561e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 636 + CD_Lyso_80 N_Lyso_82 1 0.000000e+00 1.645364e-06 ; 0.329626 -1.645364e-06 0.000000e+00 1.118382e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 622 637 + CD_Lyso_80 CA_Lyso_82 1 0.000000e+00 2.185964e-05 ; 0.408919 -2.185964e-05 0.000000e+00 5.225584e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 638 + CD_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.071047e-05 ; 0.385316 -1.071047e-05 0.000000e+00 4.449756e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 639 + CD_Lyso_80 C_Lyso_82 1 0.000000e+00 2.112600e-06 ; 0.336564 -2.112600e-06 0.000000e+00 5.818592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 640 + CD_Lyso_80 O_Lyso_82 1 0.000000e+00 2.132264e-06 ; 0.336824 -2.132264e-06 0.000000e+00 1.175111e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 622 641 + CD_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.281020e-05 ; 0.391108 -1.281020e-05 0.000000e+00 5.702895e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 643 + CD_Lyso_80 CB_Lyso_83 1 0.000000e+00 1.747542e-05 ; 0.401361 -1.747542e-05 0.000000e+00 3.415305e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 644 + CD_Lyso_80 CG_Lyso_83 1 0.000000e+00 1.837974e-05 ; 0.403052 -1.837974e-05 0.000000e+00 5.010258e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 645 + CD_Lyso_80 CD_Lyso_83 1 0.000000e+00 8.094255e-06 ; 0.376428 -8.094255e-06 0.000000e+00 5.767445e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 646 + CD_Lyso_80 CE_Lyso_83 1 0.000000e+00 9.997897e-06 ; 0.383112 -9.997897e-06 0.000000e+00 7.717427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 647 + CD_Lyso_80 NZ_Lyso_83 1 0.000000e+00 7.006352e-06 ; 0.371927 -7.006352e-06 0.000000e+00 5.959377e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 622 648 + CD_Lyso_80 CG_Lyso_84 1 0.000000e+00 1.503487e-05 ; 0.396362 -1.503487e-05 0.000000e+00 5.654150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 622 654 + CD_Lyso_80 CD1_Lyso_84 1 0.000000e+00 1.347587e-05 ; 0.392762 -1.347587e-05 0.000000e+00 4.376152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 655 + CD_Lyso_80 CD2_Lyso_84 1 0.000000e+00 1.347587e-05 ; 0.392762 -1.347587e-05 0.000000e+00 4.376152e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 622 656 + CD_Lyso_80 CE_Lyso_85 1 0.000000e+00 1.567834e-05 ; 0.397748 -1.567834e-05 4.999025e-04 1.594760e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 664 CD_Lyso_80 CG_Lyso_108 1 8.665267e-03 1.088555e-04 ; 0.482145 1.724461e-01 3.978842e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 622 839 CD_Lyso_80 CD_Lyso_108 1 4.317813e-03 1.960273e-05 ; 0.406920 2.377667e-01 1.398426e-01 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 622 840 CD_Lyso_80 OE1_Lyso_108 1 1.215100e-03 1.660132e-06 ; 0.333111 2.223419e-01 1.039285e-01 2.482750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 622 841 @@ -39996,9 +44718,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_80 N_Lyso_81 1 0.000000e+00 4.643044e-07 ; 0.296643 -4.643044e-07 1.068112e-02 1.783746e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 623 629 NE_Lyso_80 CA_Lyso_81 1 0.000000e+00 1.512080e-06 ; 0.327314 -1.512080e-06 1.891327e-02 1.686564e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 630 NE_Lyso_80 CB_Lyso_81 1 0.000000e+00 5.161755e-05 ; 0.439272 -5.161755e-05 8.103900e-03 3.430032e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 631 - NE_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.785576e-06 ; 0.331880 -1.785576e-06 9.955750e-04 3.317032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 632 - NE_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.625858e-07 ; 0.305565 -6.625858e-07 4.393350e-04 5.298125e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 633 + NE_Lyso_80 CG_Lyso_81 1 0.000000e+00 1.700356e-06 ; 0.330531 -1.700356e-06 9.955750e-04 3.317032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 632 + NE_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.754560e-07 ; 0.301996 -5.754560e-07 4.393350e-04 5.298125e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 633 NE_Lyso_80 ND2_Lyso_81 1 0.000000e+00 1.112517e-05 ; 0.386538 -1.112517e-05 7.716177e-03 5.191917e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 623 634 + NE_Lyso_80 C_Lyso_81 1 0.000000e+00 1.770462e-06 ; 0.331645 -1.770462e-06 0.000000e+00 4.496050e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 635 + NE_Lyso_80 O_Lyso_81 1 0.000000e+00 3.535776e-07 ; 0.289984 -3.535776e-07 0.000000e+00 1.426614e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 636 + NE_Lyso_80 CA_Lyso_82 1 0.000000e+00 3.935402e-06 ; 0.354472 -3.935402e-06 0.000000e+00 1.472813e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 638 + NE_Lyso_80 CB_Lyso_82 1 0.000000e+00 2.499853e-06 ; 0.341318 -2.499853e-06 0.000000e+00 1.955239e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 639 + NE_Lyso_80 O_Lyso_82 1 0.000000e+00 5.568695e-07 ; 0.301171 -5.568695e-07 0.000000e+00 4.112302e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 623 641 + NE_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.712807e-06 ; 0.374916 -7.712807e-06 0.000000e+00 1.623015e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 643 + NE_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.771655e-06 ; 0.353219 -3.771655e-06 0.000000e+00 1.708052e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 645 + NE_Lyso_80 CD_Lyso_83 1 0.000000e+00 3.879389e-06 ; 0.354049 -3.879389e-06 0.000000e+00 2.069060e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 646 + NE_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.090107e-06 ; 0.355613 -4.090107e-06 0.000000e+00 3.010537e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 647 + NE_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.625036e-06 ; 0.329285 -1.625036e-06 0.000000e+00 2.400325e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 623 648 + NE_Lyso_80 CG_Lyso_84 1 0.000000e+00 7.755677e-06 ; 0.375090 -7.755677e-06 0.000000e+00 1.684237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 623 654 + NE_Lyso_80 CD1_Lyso_84 1 0.000000e+00 2.757777e-06 ; 0.344123 -2.757777e-06 0.000000e+00 1.492840e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 655 + NE_Lyso_80 CD2_Lyso_84 1 0.000000e+00 2.757777e-06 ; 0.344123 -2.757777e-06 0.000000e+00 1.492840e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 623 656 NE_Lyso_80 CB_Lyso_108 1 2.631883e-03 1.739379e-05 ; 0.433200 9.955862e-02 9.786742e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 838 NE_Lyso_80 CG_Lyso_108 1 3.987041e-03 1.742371e-05 ; 0.404342 2.280871e-01 1.160772e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 623 839 NE_Lyso_80 CD_Lyso_108 1 9.105828e-04 8.402087e-07 ; 0.312017 2.467128e-01 1.661122e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 623 840 @@ -40010,10 +44745,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_80 CA_Lyso_81 1 0.000000e+00 1.305186e-06 ; 0.323325 -1.305186e-06 1.055083e-02 9.132785e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 630 CZ_Lyso_80 CB_Lyso_81 1 0.000000e+00 1.219769e-05 ; 0.389514 -1.219769e-05 9.659750e-03 3.452882e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 631 CZ_Lyso_80 CG_Lyso_81 1 0.000000e+00 2.700392e-06 ; 0.343520 -2.700392e-06 2.310057e-03 2.985095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 632 - CZ_Lyso_80 OD1_Lyso_81 1 0.000000e+00 1.103883e-06 ; 0.318843 -1.103883e-06 5.000425e-04 4.472702e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 633 + CZ_Lyso_80 OD1_Lyso_81 1 0.000000e+00 9.701155e-07 ; 0.315429 -9.701155e-07 5.000425e-04 4.472702e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 633 CZ_Lyso_80 ND2_Lyso_81 1 0.000000e+00 2.665914e-06 ; 0.343153 -2.665914e-06 4.053047e-03 4.816972e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 634 - CZ_Lyso_80 NZ_Lyso_85 1 0.000000e+00 5.424883e-06 ; 0.364082 -5.424883e-06 1.180000e-06 1.462292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 665 - CZ_Lyso_80 CA_Lyso_108 1 0.000000e+00 1.741068e-05 ; 0.401237 -1.741068e-05 1.620775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 837 + CZ_Lyso_80 C_Lyso_81 1 0.000000e+00 2.955789e-06 ; 0.346117 -2.955789e-06 0.000000e+00 3.541815e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 635 + CZ_Lyso_80 O_Lyso_81 1 0.000000e+00 5.148197e-07 ; 0.299207 -5.148197e-07 0.000000e+00 9.684345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 636 + CZ_Lyso_80 CA_Lyso_82 1 0.000000e+00 7.438742e-06 ; 0.373788 -7.438742e-06 0.000000e+00 1.629259e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 638 + CZ_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.405121e-06 ; 0.357819 -4.405121e-06 0.000000e+00 2.261979e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 639 + CZ_Lyso_80 O_Lyso_82 1 0.000000e+00 9.383975e-07 ; 0.314557 -9.383975e-07 0.000000e+00 3.480062e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 624 641 + CZ_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.426038e-05 ; 0.394619 -1.426038e-05 0.000000e+00 2.640715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 643 + CZ_Lyso_80 CB_Lyso_83 1 0.000000e+00 6.717849e-06 ; 0.370626 -6.717849e-06 0.000000e+00 2.142095e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 644 + CZ_Lyso_80 CG_Lyso_83 1 0.000000e+00 7.062776e-06 ; 0.372176 -7.062776e-06 0.000000e+00 3.058940e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 645 + CZ_Lyso_80 CD_Lyso_83 1 0.000000e+00 7.358225e-06 ; 0.373449 -7.358225e-06 0.000000e+00 4.150565e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 646 + CZ_Lyso_80 CE_Lyso_83 1 0.000000e+00 2.697543e-06 ; 0.343490 -2.697543e-06 0.000000e+00 5.744455e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 647 + CZ_Lyso_80 NZ_Lyso_83 1 0.000000e+00 3.036335e-06 ; 0.346893 -3.036335e-06 0.000000e+00 4.353530e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 648 + CZ_Lyso_80 CG_Lyso_84 1 0.000000e+00 1.498042e-05 ; 0.396242 -1.498042e-05 0.000000e+00 3.788545e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 624 654 + CZ_Lyso_80 CD1_Lyso_84 1 0.000000e+00 5.276358e-06 ; 0.363241 -5.276358e-06 0.000000e+00 3.086302e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 655 + CZ_Lyso_80 CD2_Lyso_84 1 0.000000e+00 5.276358e-06 ; 0.363241 -5.276358e-06 0.000000e+00 3.086302e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 624 656 + CZ_Lyso_80 CE_Lyso_85 1 0.000000e+00 6.340893e-06 ; 0.368847 -6.340893e-06 0.000000e+00 1.451240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 664 + CZ_Lyso_80 NZ_Lyso_85 1 0.000000e+00 2.603216e-06 ; 0.342473 -2.603216e-06 1.180000e-06 1.462292e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 624 665 CZ_Lyso_80 CB_Lyso_108 1 3.372708e-03 2.261188e-05 ; 0.434237 1.257653e-01 1.620490e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 838 CZ_Lyso_80 CG_Lyso_108 1 3.353468e-03 1.358764e-05 ; 0.399278 2.069113e-01 7.722920e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 624 839 CZ_Lyso_80 CD_Lyso_108 1 2.199265e-03 4.701017e-06 ; 0.358910 2.572191e-01 2.033305e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 624 840 @@ -40024,13 +44773,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_80 N_Lyso_81 1 3.391055e-04 3.679306e-07 ; 0.320557 7.813465e-02 6.480352e-03 4.616425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 625 629 NH1_Lyso_80 CA_Lyso_81 1 0.000000e+00 9.429000e-07 ; 0.314682 -9.429000e-07 1.453605e-02 9.200040e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 630 NH1_Lyso_80 CB_Lyso_81 1 2.954491e-04 2.923531e-07 ; 0.315673 7.464450e-02 7.994915e-03 1.901130e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 631 - NH1_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.168620e-07 ; 0.303750 -6.168620e-07 5.001275e-04 3.233770e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 633 + NH1_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.362718e-07 ; 0.300226 -5.362718e-07 0.000000e+00 3.105565e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 633 NH1_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.595686e-07 ; 0.305449 -6.595686e-07 7.440917e-03 3.868597e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 634 - NH1_Lyso_80 C_Lyso_81 1 0.000000e+00 1.611098e-06 ; 0.329049 -1.611098e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 625 635 - NH1_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.271608e-06 ; 0.356902 -4.271608e-06 4.992600e-04 6.219275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 662 - NH1_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.286715e-06 ; 0.357007 -4.286715e-06 4.860150e-04 1.324072e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 663 - NH1_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.295945e-06 ; 0.357071 -4.295945e-06 6.803550e-04 2.050450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 664 - NH1_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.664356e-06 ; 0.329942 -1.664356e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 665 + NH1_Lyso_80 C_Lyso_81 1 0.000000e+00 1.574120e-06 ; 0.328413 -1.574120e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 625 635 + NH1_Lyso_80 O_Lyso_81 1 0.000000e+00 4.237058e-07 ; 0.294389 -4.237058e-07 0.000000e+00 5.658407e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 636 + NH1_Lyso_80 CA_Lyso_82 1 0.000000e+00 5.276985e-06 ; 0.363244 -5.276985e-06 0.000000e+00 1.440157e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 638 + NH1_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.022344e-06 ; 0.355118 -4.022344e-06 0.000000e+00 1.422357e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 639 + NH1_Lyso_80 O_Lyso_82 1 0.000000e+00 4.853818e-07 ; 0.297742 -4.853818e-07 0.000000e+00 1.551877e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 625 641 + NH1_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.921942e-06 ; 0.375753 -7.921942e-06 0.000000e+00 1.944325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 643 + NH1_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.703808e-06 ; 0.352685 -3.703808e-06 0.000000e+00 1.513770e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 644 + NH1_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.985392e-06 ; 0.354845 -3.985392e-06 0.000000e+00 2.498655e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 645 + NH1_Lyso_80 CD_Lyso_83 1 0.000000e+00 4.198830e-06 ; 0.356392 -4.198830e-06 0.000000e+00 3.653250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 646 + NH1_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.072282e-06 ; 0.355484 -4.072282e-06 0.000000e+00 8.327245e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 647 + NH1_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.751533e-06 ; 0.331348 -1.751533e-06 0.000000e+00 4.156267e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 648 + NH1_Lyso_80 CG_Lyso_84 1 0.000000e+00 8.635021e-06 ; 0.378462 -8.635021e-06 0.000000e+00 3.599515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 654 + NH1_Lyso_80 CD1_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 655 + NH1_Lyso_80 CD2_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 625 656 + NH1_Lyso_80 CE_Lyso_85 1 0.000000e+00 3.832592e-06 ; 0.353691 -3.832592e-06 4.997325e-04 1.903715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 664 + NH1_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.559516e-06 ; 0.328158 -1.559516e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 625 665 NH1_Lyso_80 CA_Lyso_108 1 2.855014e-03 2.409011e-05 ; 0.451203 8.458973e-02 7.337422e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 625 837 NH1_Lyso_80 CB_Lyso_108 1 1.261531e-03 2.250447e-06 ; 0.348253 1.767939e-01 4.326049e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 838 NH1_Lyso_80 CG_Lyso_108 1 1.642245e-03 2.688979e-06 ; 0.343314 2.507428e-01 1.795064e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 625 839 @@ -40042,13 +44802,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_80 N_Lyso_81 1 3.391055e-04 3.679306e-07 ; 0.320557 7.813465e-02 6.480352e-03 4.616425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 626 629 NH2_Lyso_80 CA_Lyso_81 1 0.000000e+00 9.429000e-07 ; 0.314682 -9.429000e-07 1.453605e-02 9.200040e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 630 NH2_Lyso_80 CB_Lyso_81 1 2.954491e-04 2.923531e-07 ; 0.315673 7.464450e-02 7.994915e-03 1.901130e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 631 - NH2_Lyso_80 OD1_Lyso_81 1 0.000000e+00 6.168620e-07 ; 0.303750 -6.168620e-07 5.001275e-04 3.233770e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 633 + NH2_Lyso_80 OD1_Lyso_81 1 0.000000e+00 5.362718e-07 ; 0.300226 -5.362718e-07 0.000000e+00 3.105565e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 633 NH2_Lyso_80 ND2_Lyso_81 1 0.000000e+00 6.595686e-07 ; 0.305449 -6.595686e-07 7.440917e-03 3.868597e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 634 - NH2_Lyso_80 C_Lyso_81 1 0.000000e+00 1.611098e-06 ; 0.329049 -1.611098e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 626 635 - NH2_Lyso_80 CG_Lyso_85 1 0.000000e+00 4.271608e-06 ; 0.356902 -4.271608e-06 4.992600e-04 6.219275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 662 - NH2_Lyso_80 CD_Lyso_85 1 0.000000e+00 4.286715e-06 ; 0.357007 -4.286715e-06 4.860150e-04 1.324072e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 663 - NH2_Lyso_80 CE_Lyso_85 1 0.000000e+00 4.295945e-06 ; 0.357071 -4.295945e-06 6.803550e-04 2.050450e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 664 - NH2_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.664356e-06 ; 0.329942 -1.664356e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 665 + NH2_Lyso_80 C_Lyso_81 1 0.000000e+00 1.574120e-06 ; 0.328413 -1.574120e-06 1.227335e-03 1.918317e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 626 635 + NH2_Lyso_80 O_Lyso_81 1 0.000000e+00 4.237058e-07 ; 0.294389 -4.237058e-07 0.000000e+00 5.658407e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 636 + NH2_Lyso_80 CA_Lyso_82 1 0.000000e+00 5.276985e-06 ; 0.363244 -5.276985e-06 0.000000e+00 1.440157e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 638 + NH2_Lyso_80 CB_Lyso_82 1 0.000000e+00 4.022344e-06 ; 0.355118 -4.022344e-06 0.000000e+00 1.422357e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 639 + NH2_Lyso_80 O_Lyso_82 1 0.000000e+00 4.853818e-07 ; 0.297742 -4.853818e-07 0.000000e+00 1.551877e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 626 641 + NH2_Lyso_80 CA_Lyso_83 1 0.000000e+00 7.921942e-06 ; 0.375753 -7.921942e-06 0.000000e+00 1.944325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 643 + NH2_Lyso_80 CB_Lyso_83 1 0.000000e+00 3.703808e-06 ; 0.352685 -3.703808e-06 0.000000e+00 1.513770e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 644 + NH2_Lyso_80 CG_Lyso_83 1 0.000000e+00 3.985392e-06 ; 0.354845 -3.985392e-06 0.000000e+00 2.498655e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 645 + NH2_Lyso_80 CD_Lyso_83 1 0.000000e+00 4.198830e-06 ; 0.356392 -4.198830e-06 0.000000e+00 3.653250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 646 + NH2_Lyso_80 CE_Lyso_83 1 0.000000e+00 4.072282e-06 ; 0.355484 -4.072282e-06 0.000000e+00 8.327245e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 647 + NH2_Lyso_80 NZ_Lyso_83 1 0.000000e+00 1.751533e-06 ; 0.331348 -1.751533e-06 0.000000e+00 4.156267e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 648 + NH2_Lyso_80 CG_Lyso_84 1 0.000000e+00 8.635021e-06 ; 0.378462 -8.635021e-06 0.000000e+00 3.599515e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 654 + NH2_Lyso_80 CD1_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 655 + NH2_Lyso_80 CD2_Lyso_84 1 0.000000e+00 3.053935e-06 ; 0.347060 -3.053935e-06 0.000000e+00 3.025522e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 626 656 + NH2_Lyso_80 CE_Lyso_85 1 0.000000e+00 3.832592e-06 ; 0.353691 -3.832592e-06 4.997325e-04 1.903715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 664 + NH2_Lyso_80 NZ_Lyso_85 1 0.000000e+00 1.559516e-06 ; 0.328158 -1.559516e-06 9.141525e-04 1.806230e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 626 665 NH2_Lyso_80 CA_Lyso_108 1 2.855014e-03 2.409011e-05 ; 0.451203 8.458973e-02 7.337422e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 626 837 NH2_Lyso_80 CB_Lyso_108 1 1.261531e-03 2.250447e-06 ; 0.348253 1.767939e-01 4.326049e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 838 NH2_Lyso_80 CG_Lyso_108 1 1.642245e-03 2.688979e-06 ; 0.343314 2.507428e-01 1.795064e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 626 839 @@ -40062,15 +44833,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_80 N_Lyso_82 1 0.000000e+00 4.402455e-06 ; 0.357801 -4.402455e-06 1.000000e+00 9.476410e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 627 637 C_Lyso_80 CA_Lyso_82 1 0.000000e+00 1.485844e-05 ; 0.395972 -1.485844e-05 9.899356e-01 7.672230e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 627 638 C_Lyso_80 CB_Lyso_82 1 0.000000e+00 6.413477e-05 ; 0.447292 -6.413477e-05 8.701670e-03 1.725336e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 627 639 + C_Lyso_80 C_Lyso_82 1 0.000000e+00 1.258562e-06 ; 0.322346 -1.258562e-06 0.000000e+00 2.141049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 627 640 + C_Lyso_80 O_Lyso_82 1 0.000000e+00 4.698177e-07 ; 0.296935 -4.698177e-07 0.000000e+00 2.083568e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 627 641 + C_Lyso_80 N_Lyso_83 1 0.000000e+00 1.620627e-06 ; 0.329210 -1.620627e-06 0.000000e+00 2.347147e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 627 642 + C_Lyso_80 CA_Lyso_83 1 0.000000e+00 1.461862e-05 ; 0.395435 -1.461862e-05 0.000000e+00 3.160162e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 627 643 + C_Lyso_80 CB_Lyso_83 1 0.000000e+00 6.928678e-06 ; 0.371582 -6.928678e-06 0.000000e+00 2.663272e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 644 + C_Lyso_80 CG_Lyso_83 1 0.000000e+00 7.055313e-06 ; 0.372143 -7.055313e-06 0.000000e+00 3.035450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 645 + C_Lyso_80 CE_Lyso_83 1 0.000000e+00 6.417490e-06 ; 0.369216 -6.417490e-06 0.000000e+00 1.570725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 647 + C_Lyso_80 NZ_Lyso_83 1 0.000000e+00 2.691308e-06 ; 0.343424 -2.691308e-06 0.000000e+00 1.825585e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 627 648 C_Lyso_80 CB_Lyso_85 1 8.261848e-03 6.619574e-05 ; 0.447327 2.577890e-01 2.055724e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 661 C_Lyso_80 CG_Lyso_85 1 3.064612e-03 1.461684e-05 ; 0.410279 1.606340e-01 3.169886e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 662 C_Lyso_80 CD_Lyso_85 1 2.030513e-03 5.304154e-06 ; 0.371109 1.943280e-01 6.062102e-02 7.934250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 663 C_Lyso_80 CE_Lyso_85 1 1.276107e-03 2.598255e-06 ; 0.356013 1.566868e-01 2.938035e-02 1.819250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 664 C_Lyso_80 NZ_Lyso_85 1 6.521855e-04 8.804074e-07 ; 0.332444 1.207810e-01 1.472288e-02 3.319825e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 627 665 - C_Lyso_80 CG_Lyso_108 1 0.000000e+00 1.126478e-05 ; 0.386940 -1.126478e-05 8.845000e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 627 839 - C_Lyso_80 CD_Lyso_108 1 0.000000e+00 3.213458e-06 ; 0.348536 -3.213458e-06 3.064000e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 627 840 - C_Lyso_80 OE1_Lyso_108 1 0.000000e+00 6.831218e-07 ; 0.306343 -6.831218e-07 1.260060e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 627 841 - C_Lyso_80 OE2_Lyso_108 1 0.000000e+00 6.831218e-07 ; 0.306343 -6.831218e-07 1.260060e-03 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 627 842 O_Lyso_80 O_Lyso_80 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 628 O_Lyso_80 CB_Lyso_81 1 0.000000e+00 2.665833e-05 ; 0.415738 -2.665833e-05 1.000000e+00 9.999535e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 631 O_Lyso_80 CG_Lyso_81 1 0.000000e+00 3.320719e-06 ; 0.349491 -3.320719e-06 2.014089e-02 3.844853e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 628 632 @@ -40081,8 +44856,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_80 N_Lyso_82 1 0.000000e+00 1.113449e-06 ; 0.319072 -1.113449e-06 9.776344e-01 6.365764e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 628 637 O_Lyso_80 CA_Lyso_82 1 0.000000e+00 4.729067e-06 ; 0.359941 -4.729067e-06 8.492659e-01 4.913456e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 628 638 O_Lyso_80 CB_Lyso_82 1 0.000000e+00 1.071486e-05 ; 0.385329 -1.071486e-05 1.439515e-01 1.850252e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 628 639 - O_Lyso_80 O_Lyso_82 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 641 - O_Lyso_80 O_Lyso_83 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 650 + O_Lyso_80 C_Lyso_82 1 0.000000e+00 3.876052e-07 ; 0.292213 -3.876052e-07 0.000000e+00 1.498260e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 628 640 + O_Lyso_80 O_Lyso_82 1 0.000000e+00 7.124636e-06 ; 0.372446 -7.124636e-06 0.000000e+00 6.475925e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 628 641 + O_Lyso_80 N_Lyso_83 1 0.000000e+00 5.559716e-07 ; 0.301130 -5.559716e-07 0.000000e+00 4.062275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 628 642 + O_Lyso_80 CA_Lyso_83 1 0.000000e+00 4.959879e-06 ; 0.361373 -4.959879e-06 0.000000e+00 5.131805e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 628 643 + O_Lyso_80 CB_Lyso_83 1 0.000000e+00 2.368102e-06 ; 0.339782 -2.368102e-06 0.000000e+00 4.523297e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 644 + O_Lyso_80 CG_Lyso_83 1 0.000000e+00 2.421830e-06 ; 0.340418 -2.421830e-06 0.000000e+00 5.385080e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 645 + O_Lyso_80 CD_Lyso_83 1 0.000000e+00 2.282037e-06 ; 0.338735 -2.282037e-06 0.000000e+00 3.420847e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 646 + O_Lyso_80 CE_Lyso_83 1 0.000000e+00 2.311836e-06 ; 0.339102 -2.311836e-06 0.000000e+00 3.768245e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 647 + O_Lyso_80 NZ_Lyso_83 1 0.000000e+00 9.432893e-07 ; 0.314693 -9.432893e-07 0.000000e+00 3.629970e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 628 648 + O_Lyso_80 O_Lyso_83 1 0.000000e+00 3.478903e-06 ; 0.350849 -3.478903e-06 0.000000e+00 4.094570e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 628 650 O_Lyso_80 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 628 658 O_Lyso_80 CB_Lyso_85 1 1.673769e-03 7.688435e-06 ; 0.407715 9.109474e-02 8.315832e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 661 O_Lyso_80 CG_Lyso_85 1 1.210974e-03 4.838530e-06 ; 0.398348 7.576979e-02 6.192065e-03 2.995750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 628 662 @@ -40192,18 +44975,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_81 OD1_Lyso_81 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 2.575272e-01 7.213284e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 629 633 N_Lyso_81 ND2_Lyso_81 1 0.000000e+00 1.033622e-05 ; 0.384176 -1.033622e-05 7.282450e-01 8.794869e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 629 634 N_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.184475e-05 ; 0.388562 -1.184475e-05 1.000000e+00 9.999591e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 638 - N_Lyso_81 CA_Lyso_84 1 0.000000e+00 1.084175e-05 ; 0.385708 -1.084175e-05 8.575750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 652 + N_Lyso_81 CB_Lyso_82 1 0.000000e+00 2.180444e-06 ; 0.337452 -2.180444e-06 0.000000e+00 1.728609e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 639 + N_Lyso_81 C_Lyso_82 1 0.000000e+00 7.751615e-07 ; 0.309587 -7.751615e-07 0.000000e+00 2.868157e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 629 640 + N_Lyso_81 O_Lyso_82 1 0.000000e+00 2.237462e-07 ; 0.279134 -2.237462e-07 0.000000e+00 1.591016e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 629 641 + N_Lyso_81 N_Lyso_83 1 0.000000e+00 9.379164e-07 ; 0.314543 -9.379164e-07 0.000000e+00 2.300985e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 629 642 N_Lyso_81 CB_Lyso_84 1 3.672744e-03 2.839608e-05 ; 0.444677 1.187580e-01 1.416077e-02 5.366500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 653 - N_Lyso_81 CG_Lyso_84 1 0.000000e+00 8.085444e-06 ; 0.376393 -8.085444e-06 9.271725e-04 5.518675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 654 - N_Lyso_81 CD1_Lyso_84 1 0.000000e+00 3.727353e-06 ; 0.352872 -3.727353e-06 1.376800e-04 3.158875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 655 - N_Lyso_81 CD2_Lyso_84 1 0.000000e+00 3.727353e-06 ; 0.352872 -3.727353e-06 1.376800e-04 3.158875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 629 656 - N_Lyso_81 N_Lyso_85 1 0.000000e+00 1.160249e-06 ; 0.320169 -1.160249e-06 1.712425e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 629 659 N_Lyso_81 CA_Lyso_85 1 8.078009e-03 8.562682e-05 ; 0.468688 1.905192e-01 5.633695e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 629 660 N_Lyso_81 CB_Lyso_85 1 6.850939e-03 4.026967e-05 ; 0.424820 2.913816e-01 3.923716e-01 4.772500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 661 N_Lyso_81 CG_Lyso_85 1 2.031709e-03 7.477639e-06 ; 0.392932 1.380062e-01 2.050897e-02 2.285000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 662 N_Lyso_81 CD_Lyso_85 1 2.102149e-03 7.553999e-06 ; 0.391368 1.462480e-01 2.403366e-02 5.038250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 663 N_Lyso_81 CE_Lyso_85 1 1.174153e-03 3.065163e-06 ; 0.371069 1.124439e-01 1.254065e-02 2.100975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 664 - N_Lyso_81 CB_Lyso_108 1 0.000000e+00 4.657711e-06 ; 0.359485 -4.657711e-06 2.511275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 838 N_Lyso_81 CG_Lyso_108 1 2.499664e-03 1.727981e-05 ; 0.436458 9.039919e-02 8.205272e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 629 839 CA_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.325081e-05 ; 0.423464 -3.325081e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 639 CA_Lyso_81 C_Lyso_82 1 0.000000e+00 1.143520e-05 ; 0.387424 -1.143520e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 640 @@ -40213,7 +44994,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CB_Lyso_83 1 0.000000e+00 5.642261e-05 ; 0.442542 -5.642261e-05 4.026828e-01 1.126129e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 644 CA_Lyso_81 CG_Lyso_83 1 0.000000e+00 2.350593e-05 ; 0.411400 -2.350593e-05 2.211880e-03 1.165718e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 645 CA_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.595987e-05 ; 0.398339 -1.595987e-05 2.626400e-03 3.541932e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 646 + CA_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.936597e-05 ; 0.404812 -1.936597e-05 0.000000e+00 3.535595e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 647 + CA_Lyso_81 NZ_Lyso_83 1 0.000000e+00 9.975645e-06 ; 0.383041 -9.975645e-06 0.000000e+00 2.275341e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 630 648 CA_Lyso_81 C_Lyso_83 1 9.481297e-03 1.373244e-04 ; 0.493719 1.636545e-01 5.259915e-01 2.255914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 649 + CA_Lyso_81 O_Lyso_83 1 0.000000e+00 2.572643e-06 ; 0.342136 -2.572643e-06 0.000000e+00 2.867217e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 630 650 CA_Lyso_81 N_Lyso_84 1 6.667993e-03 3.710254e-05 ; 0.420954 2.995896e-01 1.000000e+00 3.135727e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 630 651 CA_Lyso_81 CA_Lyso_84 1 1.118101e-02 1.345889e-04 ; 0.478727 2.322165e-01 9.999925e-01 1.146490e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 652 CA_Lyso_81 CB_Lyso_84 1 7.585005e-03 6.080978e-05 ; 0.447373 2.365257e-01 9.999906e-01 1.055254e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 653 @@ -40221,6 +45005,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CD1_Lyso_84 1 1.260366e-02 1.814044e-04 ; 0.493202 2.189200e-01 5.694251e-01 8.431950e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 655 CA_Lyso_81 CD2_Lyso_84 1 1.260366e-02 1.814044e-04 ; 0.493202 2.189200e-01 5.694251e-01 8.431950e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 656 CA_Lyso_81 C_Lyso_84 1 1.607915e-02 2.340657e-04 ; 0.494135 2.761394e-01 2.926299e-01 6.753700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 657 + CA_Lyso_81 O_Lyso_84 1 0.000000e+00 4.364419e-06 ; 0.357542 -4.364419e-06 0.000000e+00 2.008727e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 630 658 CA_Lyso_81 N_Lyso_85 1 1.070461e-02 8.502732e-05 ; 0.446681 3.369172e-01 9.424047e-01 4.552250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 630 659 CA_Lyso_81 CA_Lyso_85 1 2.769696e-02 5.653426e-04 ; 0.522773 3.392287e-01 9.852680e-01 3.959650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 660 CA_Lyso_81 CB_Lyso_85 1 1.547613e-02 1.764348e-04 ; 0.474410 3.393755e-01 9.880545e-01 3.525250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 661 @@ -40228,25 +45013,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_81 CD_Lyso_85 1 7.651616e-03 8.003444e-05 ; 0.467650 1.828813e-01 5.705591e-02 1.690310e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 663 CA_Lyso_81 CE_Lyso_85 1 3.274193e-03 2.259689e-05 ; 0.436339 1.186042e-01 3.036723e-02 3.099085e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 664 CA_Lyso_81 NZ_Lyso_85 1 0.000000e+00 1.196826e-04 ; 0.471161 -1.196826e-04 6.292502e-03 2.837105e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 630 665 - CA_Lyso_81 CD_Lyso_86 1 0.000000e+00 3.257217e-05 ; 0.422737 -3.257217e-05 4.919725e-04 4.997400e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 630 672 CA_Lyso_81 CA_Lyso_108 1 1.525529e-02 5.133384e-04 ; 0.568195 1.133385e-01 1.275840e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 837 CA_Lyso_81 CB_Lyso_108 1 1.780707e-02 3.029281e-04 ; 0.507136 2.616890e-01 2.215937e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 838 CA_Lyso_81 CG_Lyso_108 1 1.688346e-02 2.455668e-04 ; 0.494066 2.901972e-01 3.835297e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 630 839 CA_Lyso_81 CD_Lyso_108 1 1.097308e-02 1.063458e-04 ; 0.461741 2.830589e-01 3.343062e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 630 840 CA_Lyso_81 OE1_Lyso_108 1 3.874851e-03 1.436030e-05 ; 0.393385 2.613886e-01 2.203165e-01 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 630 841 CA_Lyso_81 OE2_Lyso_108 1 3.874851e-03 1.436030e-05 ; 0.393385 2.613886e-01 2.203165e-01 2.501250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 630 842 - CA_Lyso_81 CA_Lyso_109 1 0.000000e+00 1.000422e-04 ; 0.464175 -1.000422e-04 4.612000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 846 - CA_Lyso_81 CG2_Lyso_109 1 0.000000e+00 3.204604e-05 ; 0.422164 -3.204604e-05 1.459375e-04 2.389250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 630 849 - CA_Lyso_81 CA_Lyso_112 1 0.000000e+00 1.078562e-04 ; 0.467093 -1.078562e-04 2.114500e-05 1.613000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 630 864 CB_Lyso_81 CA_Lyso_82 1 0.000000e+00 5.261082e-05 ; 0.439970 -5.261082e-05 9.999948e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 638 CB_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.109467e-04 ; 0.468194 -1.109467e-04 4.386847e-02 3.324252e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 639 CB_Lyso_81 C_Lyso_82 1 0.000000e+00 1.139741e-05 ; 0.387318 -1.139741e-05 8.399098e-01 5.523521e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 640 + CB_Lyso_81 O_Lyso_82 1 0.000000e+00 1.991562e-06 ; 0.334914 -1.991562e-06 0.000000e+00 2.497807e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 641 CB_Lyso_81 N_Lyso_83 1 2.348740e-03 1.228390e-05 ; 0.416630 1.122726e-01 9.729239e-01 1.121553e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 642 CB_Lyso_81 CA_Lyso_83 1 5.879421e-03 8.195268e-05 ; 0.490574 1.054499e-01 9.963068e-01 1.309639e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 643 CB_Lyso_81 CB_Lyso_83 1 4.761727e-03 7.227069e-05 ; 0.497584 7.843443e-02 2.932100e-01 6.481931e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 644 CB_Lyso_81 CG_Lyso_83 1 0.000000e+00 1.402027e-05 ; 0.394061 -1.402027e-05 2.405365e-03 7.049697e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 645 - CB_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.282875e-05 ; 0.391155 -1.282875e-05 1.189675e-03 3.651595e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 646 + CB_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.237667e-05 ; 0.389987 -1.237667e-05 1.189675e-03 3.651595e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 646 + CB_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.557722e-05 ; 0.397534 -1.557722e-05 0.000000e+00 4.099963e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 647 + CB_Lyso_81 NZ_Lyso_83 1 0.000000e+00 9.191038e-06 ; 0.380435 -9.191038e-06 0.000000e+00 2.612592e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 631 648 CB_Lyso_81 C_Lyso_83 1 5.427240e-03 5.462792e-05 ; 0.464664 1.347980e-01 3.196345e-01 2.388640e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 649 + CB_Lyso_81 O_Lyso_83 1 0.000000e+00 3.932609e-06 ; 0.354451 -3.932609e-06 0.000000e+00 3.282487e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 650 CB_Lyso_81 N_Lyso_84 1 3.643355e-03 1.166086e-05 ; 0.383888 2.845853e-01 9.995146e-01 4.183285e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 651 CB_Lyso_81 CA_Lyso_84 1 5.179805e-03 3.114212e-05 ; 0.426422 2.153865e-01 9.999997e-01 1.584968e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 652 CB_Lyso_81 CB_Lyso_84 1 2.149833e-03 5.075480e-06 ; 0.364904 2.276524e-01 9.999917e-01 1.251732e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 653 @@ -40254,11 +45039,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_81 CD1_Lyso_84 1 2.454126e-03 6.642020e-06 ; 0.373308 2.266906e-01 9.245716e-01 1.178946e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 655 CB_Lyso_81 CD2_Lyso_84 1 2.454126e-03 6.642020e-06 ; 0.373308 2.266906e-01 9.245716e-01 1.178946e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 656 CB_Lyso_81 C_Lyso_84 1 9.312090e-03 8.500661e-05 ; 0.457159 2.550244e-01 2.529500e-01 1.869835e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 657 + CB_Lyso_81 O_Lyso_84 1 0.000000e+00 2.220039e-06 ; 0.337959 -2.220039e-06 0.000000e+00 2.797290e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 658 CB_Lyso_81 N_Lyso_85 1 7.144465e-03 4.411768e-05 ; 0.428325 2.892456e-01 3.765710e-01 1.639050e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 631 659 CB_Lyso_81 CA_Lyso_85 1 2.273353e-02 4.603796e-04 ; 0.522085 2.806454e-01 3.425822e-01 1.546747e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 660 CB_Lyso_81 CB_Lyso_85 1 1.338439e-02 1.912676e-04 ; 0.492614 2.341509e-01 1.304435e-01 9.638200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 661 - CB_Lyso_81 CD_Lyso_85 1 0.000000e+00 1.828339e-05 ; 0.402876 -1.828339e-05 9.418425e-04 3.143965e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 663 - CB_Lyso_81 CE_Lyso_85 1 0.000000e+00 1.851969e-05 ; 0.403307 -1.851969e-05 1.252765e-03 4.622295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 664 + CB_Lyso_81 CD_Lyso_85 1 0.000000e+00 1.728007e-05 ; 0.400986 -1.728007e-05 9.418425e-04 3.143965e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 663 + CB_Lyso_81 CE_Lyso_85 1 0.000000e+00 1.818955e-05 ; 0.402703 -1.818955e-05 1.252765e-03 4.622295e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 664 + CB_Lyso_81 NZ_Lyso_85 1 0.000000e+00 7.448656e-06 ; 0.373829 -7.448656e-06 0.000000e+00 4.573287e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 631 665 CB_Lyso_81 CA_Lyso_108 1 1.645499e-02 2.304564e-04 ; 0.490963 2.937289e-01 4.105008e-01 4.175000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 837 CB_Lyso_81 CB_Lyso_108 1 5.297418e-03 2.186321e-05 ; 0.400505 3.208889e-01 6.922915e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 838 CB_Lyso_81 CG_Lyso_108 1 4.478754e-03 1.508209e-05 ; 0.387154 3.325008e-01 8.656243e-01 2.496500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 631 839 @@ -40268,7 +45055,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_81 C_Lyso_108 1 7.434509e-03 6.475011e-05 ; 0.453591 2.134048e-01 8.750787e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 631 843 CB_Lyso_81 O_Lyso_108 1 2.380654e-03 1.214910e-05 ; 0.414930 1.166241e-01 1.359107e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 631 844 CB_Lyso_81 CA_Lyso_109 1 1.343363e-02 2.718678e-04 ; 0.522028 1.659468e-01 3.511092e-02 2.494750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 846 - CB_Lyso_81 OG1_Lyso_109 1 0.000000e+00 3.172329e-06 ; 0.348162 -3.172329e-06 5.777275e-04 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 631 848 CB_Lyso_81 CG2_Lyso_109 1 4.962360e-03 5.508535e-05 ; 0.472307 1.117585e-01 1.237633e-02 4.998500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 849 CB_Lyso_81 CA_Lyso_112 1 1.061536e-02 2.269997e-04 ; 0.526844 1.241036e-01 1.569494e-02 7.592500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 631 864 CB_Lyso_81 CB_Lyso_112 1 9.629748e-03 8.978016e-05 ; 0.458769 2.582198e-01 2.072836e-01 2.732250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 631 865 @@ -40277,21 +45063,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_81 CA_Lyso_82 1 0.000000e+00 1.283582e-05 ; 0.391173 -1.283582e-05 9.796388e-01 4.409004e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 638 CG_Lyso_81 CB_Lyso_82 1 0.000000e+00 1.251340e-05 ; 0.390344 -1.251340e-05 3.619599e-02 3.742661e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 639 CG_Lyso_81 C_Lyso_82 1 2.133886e-03 1.218984e-05 ; 0.422803 9.338663e-02 7.713197e-01 1.278807e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 632 640 + CG_Lyso_81 O_Lyso_82 1 0.000000e+00 8.299067e-07 ; 0.311353 -8.299067e-07 0.000000e+00 1.096114e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 632 641 CG_Lyso_81 N_Lyso_83 1 1.460148e-03 2.771523e-06 ; 0.351874 1.923159e-01 9.760901e-01 2.411634e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 642 CG_Lyso_81 CA_Lyso_83 1 3.415157e-03 1.694841e-05 ; 0.413003 1.720412e-01 9.778132e-01 3.568717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 643 CG_Lyso_81 CB_Lyso_83 1 3.516872e-03 1.622748e-05 ; 0.408021 1.905469e-01 9.534119e-01 2.437167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 644 CG_Lyso_81 CG_Lyso_83 1 2.806892e-03 2.157936e-05 ; 0.444258 9.127520e-02 1.664037e-01 2.873285e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 645 CG_Lyso_81 CD_Lyso_83 1 0.000000e+00 6.939911e-06 ; 0.371632 -6.939911e-06 1.371045e-02 1.613265e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 646 CG_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.481366e-06 ; 0.350870 -3.481366e-06 3.780652e-03 2.041927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 647 + CG_Lyso_81 NZ_Lyso_83 1 0.000000e+00 2.262976e-06 ; 0.338498 -2.262976e-06 0.000000e+00 1.412066e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 632 648 CG_Lyso_81 C_Lyso_83 1 5.962075e-03 3.192216e-05 ; 0.418263 2.783830e-01 8.314345e-01 3.920932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 632 649 + CG_Lyso_81 O_Lyso_83 1 0.000000e+00 4.565161e-07 ; 0.296225 -4.565161e-07 0.000000e+00 1.021060e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 632 650 CG_Lyso_81 N_Lyso_84 1 2.188486e-03 3.534896e-06 ; 0.342535 3.387279e-01 9.758183e-01 3.505450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 651 CG_Lyso_81 CA_Lyso_84 1 5.517094e-03 2.569055e-05 ; 0.408643 2.962017e-01 9.791609e-01 3.277215e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 652 CG_Lyso_81 CB_Lyso_84 1 2.102652e-03 4.041043e-06 ; 0.352604 2.735152e-01 9.891803e-01 5.122907e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 653 CG_Lyso_81 CG_Lyso_84 1 1.560281e-03 2.595051e-06 ; 0.344210 2.345306e-01 9.948875e-01 1.090958e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 654 CG_Lyso_81 CD1_Lyso_84 1 1.919723e-03 3.681037e-06 ; 0.352470 2.502920e-01 9.213057e-01 7.459687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 655 CG_Lyso_81 CD2_Lyso_84 1 1.919723e-03 3.681037e-06 ; 0.352470 2.502920e-01 9.213057e-01 7.459687e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 656 - CG_Lyso_81 N_Lyso_85 1 0.000000e+00 1.521286e-06 ; 0.327480 -1.521286e-06 1.361065e-03 3.459750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 632 659 - CG_Lyso_81 CA_Lyso_85 1 0.000000e+00 1.666282e-05 ; 0.399772 -1.666282e-05 2.357925e-04 3.314450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 660 + CG_Lyso_81 CD_Lyso_85 1 0.000000e+00 6.806560e-06 ; 0.371031 -6.806560e-06 0.000000e+00 2.347653e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 663 + CG_Lyso_81 CE_Lyso_85 1 0.000000e+00 7.235094e-06 ; 0.372924 -7.235094e-06 0.000000e+00 3.654865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 664 + CG_Lyso_81 NZ_Lyso_85 1 0.000000e+00 2.975638e-06 ; 0.346310 -2.975638e-06 0.000000e+00 3.736310e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 632 665 CG_Lyso_81 CA_Lyso_108 1 1.144010e-02 1.172001e-04 ; 0.466033 2.791718e-01 3.102134e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 837 CG_Lyso_81 CB_Lyso_108 1 4.769680e-03 1.847368e-05 ; 0.396288 3.078684e-01 5.388616e-01 3.050000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 838 CG_Lyso_81 CG_Lyso_108 1 4.374817e-03 1.516256e-05 ; 0.389017 3.155639e-01 6.248679e-01 4.997750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 632 839 @@ -40306,8 +45096,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_81 CG2_Lyso_109 1 4.306994e-03 2.592155e-05 ; 0.426495 1.789071e-01 4.505585e-02 4.068750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 849 CG_Lyso_81 CA_Lyso_112 1 1.164194e-02 1.263524e-04 ; 0.470536 2.681683e-01 2.510177e-01 4.631500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 864 CG_Lyso_81 CB_Lyso_112 1 2.633943e-03 5.522440e-06 ; 0.357756 3.140667e-01 6.071219e-01 5.003500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 865 - CG_Lyso_81 CB_Lyso_115 1 0.000000e+00 2.473411e-05 ; 0.413150 -2.473411e-05 4.125000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 632 885 - CG_Lyso_81 CG2_Lyso_115 1 0.000000e+00 6.172167e-06 ; 0.368019 -6.172167e-06 1.946500e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 632 887 OD1_Lyso_81 OD1_Lyso_81 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 633 OD1_Lyso_81 C_Lyso_81 1 0.000000e+00 2.320730e-07 ; 0.279985 -2.320730e-07 9.973956e-01 6.741246e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 635 OD1_Lyso_81 O_Lyso_81 1 0.000000e+00 8.801737e-07 ; 0.312882 -8.801737e-07 9.846582e-01 5.444055e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 636 @@ -40322,6 +45110,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 CG_Lyso_83 1 1.338204e-03 2.547827e-06 ; 0.352053 1.757175e-01 7.248805e-01 2.464905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 645 OD1_Lyso_81 CD_Lyso_83 1 5.207816e-04 8.961919e-07 ; 0.346171 7.565720e-02 7.046424e-02 1.643250e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 646 OD1_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.730583e-05 ; 0.427545 -3.730583e-05 8.137355e-03 1.662486e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 647 + OD1_Lyso_81 NZ_Lyso_83 1 0.000000e+00 3.278594e-06 ; 0.349119 -3.278594e-06 0.000000e+00 1.103666e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 633 648 OD1_Lyso_81 C_Lyso_83 1 1.123922e-03 1.144141e-06 ; 0.317169 2.760153e-01 9.721065e-01 4.798020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 649 OD1_Lyso_81 O_Lyso_83 1 3.895605e-03 2.190207e-05 ; 0.421682 1.732227e-01 7.760570e-01 2.768703e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 650 OD1_Lyso_81 N_Lyso_84 1 3.345471e-04 8.260382e-08 ; 0.250471 3.387305e-01 9.758677e-01 9.619650e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 651 @@ -40331,8 +45120,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 CD1_Lyso_84 1 1.810110e-03 3.173307e-06 ; 0.347244 2.581297e-01 7.967992e-01 5.548380e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 655 OD1_Lyso_81 CD2_Lyso_84 1 1.810110e-03 3.173307e-06 ; 0.347244 2.581297e-01 7.967992e-01 5.548380e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 656 OD1_Lyso_81 C_Lyso_84 1 1.351402e-03 5.273274e-06 ; 0.396780 8.658224e-02 7.624210e-03 2.829250e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 657 - OD1_Lyso_81 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 658 - OD1_Lyso_81 N_Lyso_85 1 0.000000e+00 4.945353e-07 ; 0.298206 -4.945353e-07 1.180892e-03 3.577000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 659 + OD1_Lyso_81 O_Lyso_84 1 0.000000e+00 3.327087e-06 ; 0.349547 -3.327087e-06 0.000000e+00 2.940495e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 658 + OD1_Lyso_81 CD_Lyso_85 1 0.000000e+00 2.035054e-06 ; 0.335517 -2.035054e-06 0.000000e+00 1.534525e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 663 + OD1_Lyso_81 CE_Lyso_85 1 0.000000e+00 2.234358e-06 ; 0.338140 -2.234358e-06 0.000000e+00 2.930367e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 664 + OD1_Lyso_81 NZ_Lyso_85 1 0.000000e+00 9.138856e-07 ; 0.313864 -9.138856e-07 0.000000e+00 2.876240e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 633 665 OD1_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 667 OD1_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 674 OD1_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 681 @@ -40364,22 +45155,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_81 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 835 OD1_Lyso_81 CB_Lyso_108 1 1.497860e-03 4.055076e-06 ; 0.373326 1.383195e-01 2.063298e-02 1.238500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 838 OD1_Lyso_81 CG_Lyso_108 1 2.434962e-03 1.165900e-05 ; 0.410546 1.271344e-01 1.663749e-02 2.499500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 633 839 - OD1_Lyso_81 CD_Lyso_108 1 0.000000e+00 8.350956e-07 ; 0.311514 -8.350956e-07 1.350880e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 633 840 OD1_Lyso_81 OE1_Lyso_108 1 3.943350e-03 1.594141e-05 ; 0.399126 2.438619e-01 1.572450e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 633 841 OD1_Lyso_81 OE2_Lyso_108 1 3.943350e-03 1.594141e-05 ; 0.399126 2.438619e-01 1.572450e-01 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 633 842 OD1_Lyso_81 O_Lyso_108 1 4.748995e-03 2.340361e-05 ; 0.412522 2.409132e-01 1.485712e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 844 - OD1_Lyso_81 N_Lyso_109 1 0.000000e+00 4.933559e-07 ; 0.298147 -4.933559e-07 1.200032e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 633 845 - OD1_Lyso_81 OG1_Lyso_109 1 0.000000e+00 4.221849e-07 ; 0.294301 -4.221849e-07 5.000975e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 633 848 OD1_Lyso_81 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 851 OD1_Lyso_81 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 855 OD1_Lyso_81 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 862 OD1_Lyso_81 CA_Lyso_112 1 5.996041e-03 3.405154e-05 ; 0.422388 2.639565e-01 2.314765e-01 3.625500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 633 864 OD1_Lyso_81 CB_Lyso_112 1 1.167306e-03 1.103579e-06 ; 0.313283 3.086780e-01 5.473225e-01 5.000750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 865 - OD1_Lyso_81 O_Lyso_112 1 0.000000e+00 3.298282e-06 ; 0.349294 -3.298282e-06 7.518325e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 633 867 + OD1_Lyso_81 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 867 OD1_Lyso_81 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 871 OD1_Lyso_81 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 882 - OD1_Lyso_81 OG1_Lyso_115 1 0.000000e+00 5.902526e-07 ; 0.302635 -5.902526e-07 2.426500e-05 4.095000e-06 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 633 886 - OD1_Lyso_81 CG2_Lyso_115 1 0.000000e+00 2.114909e-06 ; 0.336595 -2.114909e-06 1.010350e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 633 887 OD1_Lyso_81 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 889 OD1_Lyso_81 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 894 OD1_Lyso_81 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 633 897 @@ -40448,20 +45234,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_81 CA_Lyso_82 1 0.000000e+00 7.439650e-05 ; 0.452859 -7.439650e-05 3.762300e-01 2.810716e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 638 ND2_Lyso_81 CB_Lyso_82 1 0.000000e+00 3.425572e-06 ; 0.350398 -3.425572e-06 3.302605e-03 3.263118e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 639 ND2_Lyso_81 C_Lyso_82 1 0.000000e+00 2.445276e-06 ; 0.340691 -2.445276e-06 1.488395e-03 9.555179e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 640 + ND2_Lyso_81 O_Lyso_82 1 0.000000e+00 2.515242e-06 ; 0.341493 -2.515242e-06 0.000000e+00 9.472651e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 641 ND2_Lyso_81 N_Lyso_83 1 1.819062e-03 7.826873e-06 ; 0.403296 1.056931e-01 1.991277e-01 2.605299e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 634 642 ND2_Lyso_81 CA_Lyso_83 1 6.540003e-03 7.667798e-05 ; 0.476631 1.394522e-01 7.540935e-01 5.152610e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 643 ND2_Lyso_81 CB_Lyso_83 1 4.257308e-03 2.926903e-05 ; 0.436059 1.548110e-01 6.845568e-01 3.480633e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 644 ND2_Lyso_81 CG_Lyso_83 1 0.000000e+00 1.217543e-04 ; 0.471835 -1.217543e-04 6.502559e-02 3.769025e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 645 ND2_Lyso_81 CD_Lyso_83 1 0.000000e+00 6.233869e-05 ; 0.446234 -6.233869e-05 1.848556e-02 2.975794e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 646 ND2_Lyso_81 CE_Lyso_83 1 0.000000e+00 1.266203e-04 ; 0.473379 -1.266203e-04 6.909995e-03 3.064852e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 647 - ND2_Lyso_81 NZ_Lyso_83 1 0.000000e+00 7.516980e-06 ; 0.374114 -7.516980e-06 5.027150e-04 2.078744e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 648 + ND2_Lyso_81 NZ_Lyso_83 1 0.000000e+00 7.099139e-06 ; 0.372335 -7.099139e-06 5.027150e-04 2.078744e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 648 ND2_Lyso_81 C_Lyso_83 1 0.000000e+00 7.452292e-07 ; 0.308573 -7.452292e-07 5.173645e-03 9.116367e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 649 + ND2_Lyso_81 O_Lyso_83 1 0.000000e+00 1.451321e-06 ; 0.326197 -1.451321e-06 0.000000e+00 1.405372e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 650 ND2_Lyso_81 N_Lyso_84 1 3.645537e-03 1.382219e-05 ; 0.394884 2.403732e-01 1.522613e-01 1.492097e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 634 651 ND2_Lyso_81 CA_Lyso_84 1 8.822984e-03 9.295542e-05 ; 0.468213 2.093613e-01 4.280591e-01 7.618642e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 652 ND2_Lyso_81 CB_Lyso_84 1 3.381040e-03 1.200895e-05 ; 0.390609 2.379773e-01 7.432954e-01 7.627672e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 653 ND2_Lyso_81 CG_Lyso_84 1 1.776409e-03 3.740775e-06 ; 0.358017 2.108940e-01 9.341141e-01 1.614228e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 654 ND2_Lyso_81 CD1_Lyso_84 1 1.310892e-03 1.892417e-06 ; 0.336182 2.270163e-01 8.290881e-01 1.050587e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 655 ND2_Lyso_81 CD2_Lyso_84 1 1.310892e-03 1.892417e-06 ; 0.336182 2.270163e-01 8.290881e-01 1.050587e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 656 + ND2_Lyso_81 O_Lyso_84 1 0.000000e+00 8.437771e-07 ; 0.311783 -8.437771e-07 0.000000e+00 1.651280e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 658 + ND2_Lyso_81 CB_Lyso_85 1 0.000000e+00 6.549023e-06 ; 0.369841 -6.549023e-06 0.000000e+00 1.804977e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 661 + ND2_Lyso_81 CG_Lyso_85 1 0.000000e+00 7.156727e-06 ; 0.372586 -7.156727e-06 0.000000e+00 3.382285e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 662 + ND2_Lyso_81 CD_Lyso_85 1 0.000000e+00 7.479885e-06 ; 0.373960 -7.479885e-06 0.000000e+00 4.723280e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 663 + ND2_Lyso_81 CE_Lyso_85 1 0.000000e+00 5.784379e-06 ; 0.366034 -5.784379e-06 0.000000e+00 6.619870e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 664 + ND2_Lyso_81 NZ_Lyso_85 1 0.000000e+00 3.124627e-06 ; 0.347723 -3.124627e-06 0.000000e+00 5.457810e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 634 665 + ND2_Lyso_81 CG_Lyso_86 1 0.000000e+00 5.671527e-06 ; 0.365433 -5.671527e-06 0.000000e+00 1.628220e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 634 671 ND2_Lyso_81 CA_Lyso_108 1 7.790915e-03 4.751882e-05 ; 0.427444 3.193385e-01 6.719434e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 837 ND2_Lyso_81 CB_Lyso_108 1 2.118240e-03 3.417324e-06 ; 0.342467 3.282496e-01 7.976320e-01 2.500750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 838 ND2_Lyso_81 CG_Lyso_108 1 1.571453e-03 1.898359e-06 ; 0.326347 3.252105e-01 7.523235e-01 5.000750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 634 839 @@ -40475,25 +45270,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 ND2_Lyso_81 CB_Lyso_109 1 7.572143e-03 5.096613e-05 ; 0.434521 2.812522e-01 3.228840e-01 3.860000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 847 ND2_Lyso_81 OG1_Lyso_109 1 9.320089e-04 1.089168e-06 ; 0.324548 1.993816e-01 6.681225e-02 1.314500e-05 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 634 848 ND2_Lyso_81 CG2_Lyso_109 1 1.673746e-03 2.604648e-06 ; 0.340416 2.688872e-01 2.545143e-01 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 849 - ND2_Lyso_81 O_Lyso_109 1 0.000000e+00 1.222394e-06 ; 0.321564 -1.222394e-06 6.279250e-05 2.501750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 634 851 - ND2_Lyso_81 CB_Lyso_111 1 0.000000e+00 1.849291e-05 ; 0.403259 -1.849291e-05 9.381000e-05 2.234500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 858 - ND2_Lyso_81 C_Lyso_111 1 0.000000e+00 3.346873e-06 ; 0.349720 -3.346873e-06 2.181250e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 634 861 ND2_Lyso_81 CA_Lyso_112 1 9.414191e-03 7.558734e-05 ; 0.447484 2.931277e-01 4.057793e-01 2.499250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 864 ND2_Lyso_81 CB_Lyso_112 1 1.421392e-03 1.548242e-06 ; 0.320765 3.262335e-01 7.672799e-01 7.085000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 634 865 - ND2_Lyso_81 CB_Lyso_115 1 0.000000e+00 1.411280e-05 ; 0.394277 -1.411280e-05 8.437950e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 634 885 C_Lyso_81 O_Lyso_82 1 0.000000e+00 9.708501e-06 ; 0.382175 -9.708501e-06 9.946574e-01 8.683822e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 635 641 C_Lyso_81 N_Lyso_83 1 0.000000e+00 7.435201e-07 ; 0.308514 -7.435201e-07 1.000000e+00 9.100752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 642 C_Lyso_81 CA_Lyso_83 1 0.000000e+00 3.595715e-06 ; 0.351816 -3.595715e-06 9.999762e-01 7.119784e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 643 C_Lyso_81 CB_Lyso_83 1 0.000000e+00 1.336258e-05 ; 0.392486 -1.336258e-05 5.131900e-01 1.594395e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 644 - C_Lyso_81 CG_Lyso_83 1 0.000000e+00 6.020596e-06 ; 0.367257 -6.020596e-06 8.205950e-04 1.362415e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 645 - C_Lyso_81 CD_Lyso_83 1 0.000000e+00 4.529760e-06 ; 0.358652 -4.529760e-06 4.241050e-04 2.363949e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 646 + C_Lyso_81 CG_Lyso_83 1 0.000000e+00 5.475557e-06 ; 0.364364 -5.475557e-06 8.205950e-04 1.362415e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 645 + C_Lyso_81 CD_Lyso_83 1 0.000000e+00 3.345711e-06 ; 0.349709 -3.345711e-06 4.241050e-04 2.363949e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 646 + C_Lyso_81 CE_Lyso_83 1 0.000000e+00 3.004378e-06 ; 0.346587 -3.004378e-06 0.000000e+00 1.643213e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 647 + C_Lyso_81 NZ_Lyso_83 1 0.000000e+00 1.499607e-06 ; 0.327088 -1.499607e-06 0.000000e+00 1.320433e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 635 648 C_Lyso_81 C_Lyso_83 1 3.308482e-03 1.519707e-05 ; 0.407714 1.800686e-01 9.938581e-01 3.108111e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 635 649 + C_Lyso_81 O_Lyso_83 1 0.000000e+00 4.955318e-07 ; 0.298256 -4.955318e-07 0.000000e+00 2.445460e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 635 650 C_Lyso_81 N_Lyso_84 1 1.859057e-03 2.984005e-06 ; 0.342177 2.895514e-01 1.000000e+00 3.803882e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 651 C_Lyso_81 CA_Lyso_84 1 5.839473e-03 3.182404e-05 ; 0.419498 2.678749e-01 9.999810e-01 5.772565e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 652 C_Lyso_81 CB_Lyso_84 1 6.583311e-03 3.902785e-05 ; 0.425424 2.776221e-01 9.792431e-01 4.686087e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 635 653 C_Lyso_81 CG_Lyso_84 1 1.028069e-02 1.225253e-04 ; 0.477933 2.156544e-01 5.764062e-01 9.088892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 654 - C_Lyso_81 CD1_Lyso_84 1 0.000000e+00 6.367610e-06 ; 0.368976 -6.367610e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 655 - C_Lyso_81 CD2_Lyso_84 1 0.000000e+00 6.367610e-06 ; 0.368976 -6.367610e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 656 + C_Lyso_81 CD1_Lyso_84 1 0.000000e+00 5.183009e-06 ; 0.362701 -5.183009e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 655 + C_Lyso_81 CD2_Lyso_84 1 0.000000e+00 5.183009e-06 ; 0.362701 -5.183009e-06 2.795375e-04 2.712170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 635 656 C_Lyso_81 C_Lyso_84 1 7.877753e-03 5.140490e-05 ; 0.432282 3.018146e-01 4.796069e-01 1.167625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 635 657 C_Lyso_81 N_Lyso_85 1 3.417544e-03 8.599106e-06 ; 0.368799 3.395588e-01 9.915462e-01 2.498250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 635 659 C_Lyso_81 CA_Lyso_85 1 1.017384e-02 7.619350e-05 ; 0.442322 3.396189e-01 9.926935e-01 5.683500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 635 660 @@ -40510,14 +45304,18 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_81 N_Lyso_83 1 0.000000e+00 8.488659e-07 ; 0.311939 -8.488659e-07 1.000000e+00 5.599371e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 642 O_Lyso_81 CA_Lyso_83 1 0.000000e+00 2.114516e-06 ; 0.336590 -2.114516e-06 1.000000e+00 4.220375e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 643 O_Lyso_81 CB_Lyso_83 1 0.000000e+00 3.407293e-05 ; 0.424327 -3.407293e-05 1.953029e-02 1.572422e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 644 + O_Lyso_81 CG_Lyso_83 1 0.000000e+00 3.692578e-06 ; 0.352596 -3.692578e-06 0.000000e+00 1.555218e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 645 + O_Lyso_81 CD_Lyso_83 1 0.000000e+00 1.968875e-06 ; 0.334594 -1.968875e-06 0.000000e+00 5.081905e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 646 + O_Lyso_81 CE_Lyso_83 1 0.000000e+00 2.187733e-06 ; 0.337546 -2.187733e-06 0.000000e+00 3.748473e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 647 + O_Lyso_81 NZ_Lyso_83 1 0.000000e+00 2.286747e-06 ; 0.338793 -2.286747e-06 0.000000e+00 2.637752e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 636 648 O_Lyso_81 C_Lyso_83 1 1.298265e-03 2.142789e-06 ; 0.343771 1.966470e-01 9.949613e-01 2.261689e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 649 O_Lyso_81 O_Lyso_83 1 2.622304e-03 1.579811e-05 ; 0.426567 1.088181e-01 6.032824e-01 7.432435e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 636 650 O_Lyso_81 N_Lyso_84 1 3.655210e-04 1.241991e-07 ; 0.264160 2.689344e-01 9.999969e-01 5.656160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 651 O_Lyso_81 CA_Lyso_84 1 1.274757e-03 1.637621e-06 ; 0.329709 2.480741e-01 9.999832e-01 8.449757e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 652 O_Lyso_81 CB_Lyso_84 1 1.786330e-03 3.120931e-06 ; 0.347046 2.556108e-01 9.866008e-01 7.211232e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 653 O_Lyso_81 CG_Lyso_84 1 4.748491e-03 2.819685e-05 ; 0.425540 1.999174e-01 5.679298e-01 1.212246e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 636 654 - O_Lyso_81 CD1_Lyso_84 1 0.000000e+00 2.842900e-06 ; 0.344996 -2.842900e-06 1.352500e-05 4.577505e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 655 - O_Lyso_81 CD2_Lyso_84 1 0.000000e+00 2.842900e-06 ; 0.344996 -2.842900e-06 1.352500e-05 4.577505e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 656 + O_Lyso_81 CD1_Lyso_84 1 0.000000e+00 1.519481e-06 ; 0.327447 -1.519481e-06 0.000000e+00 7.405947e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 655 + O_Lyso_81 CD2_Lyso_84 1 0.000000e+00 1.519481e-06 ; 0.327447 -1.519481e-06 0.000000e+00 7.405947e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 636 656 O_Lyso_81 C_Lyso_84 1 1.899197e-03 2.653284e-06 ; 0.334351 3.398572e-01 9.972556e-01 7.918525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 657 O_Lyso_81 O_Lyso_84 1 6.088108e-03 4.134431e-05 ; 0.435167 2.241243e-01 5.062060e-01 6.781512e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 636 658 O_Lyso_81 N_Lyso_85 1 3.747306e-04 1.032522e-07 ; 0.255092 3.400000e-01 1.000000e+00 3.843750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 636 659 @@ -40526,10 +45324,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_81 CG_Lyso_85 1 1.615202e-03 2.176633e-06 ; 0.332348 2.996461e-01 4.600061e-01 5.249475e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 662 O_Lyso_81 CD_Lyso_85 1 1.306513e-03 2.077560e-06 ; 0.341644 2.054063e-01 7.502463e-02 6.739125e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 663 O_Lyso_81 CE_Lyso_85 1 7.461806e-04 8.422896e-07 ; 0.322678 1.652595e-01 3.464962e-02 1.128675e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 636 664 - O_Lyso_81 NZ_Lyso_85 1 0.000000e+00 8.434919e-07 ; 0.311774 -8.434919e-07 1.260140e-03 1.213937e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 636 665 - O_Lyso_81 C_Lyso_85 1 0.000000e+00 9.366808e-07 ; 0.314509 -9.366808e-07 6.047425e-04 5.001750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 636 666 O_Lyso_81 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 667 - O_Lyso_81 CG_Lyso_86 1 0.000000e+00 1.909708e-06 ; 0.333744 -1.909708e-06 8.685775e-04 1.591150e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 636 671 O_Lyso_81 CD_Lyso_86 1 4.124649e-03 1.301852e-05 ; 0.382997 3.267024e-01 7.742339e-01 1.799475e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 636 672 O_Lyso_81 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 674 O_Lyso_81 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 636 681 @@ -40634,11 +45429,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_82 CB_Lyso_83 1 0.000000e+00 6.409925e-06 ; 0.369180 -6.409925e-06 3.579676e-01 2.147736e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 644 N_Lyso_82 CG_Lyso_83 1 0.000000e+00 4.152685e-05 ; 0.431381 -4.152685e-05 8.814235e-03 1.196107e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 645 N_Lyso_82 CD_Lyso_83 1 0.000000e+00 1.052764e-05 ; 0.384764 -1.052764e-05 6.219187e-03 6.339225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 646 + N_Lyso_82 CE_Lyso_83 1 0.000000e+00 3.981001e-06 ; 0.354813 -3.981001e-06 0.000000e+00 2.479205e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 647 + N_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.670345e-06 ; 0.330040 -1.670345e-06 0.000000e+00 2.921952e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 637 648 N_Lyso_82 C_Lyso_83 1 0.000000e+00 1.984643e-06 ; 0.334817 -1.984643e-06 1.520846e-01 3.974295e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 637 649 + N_Lyso_82 O_Lyso_83 1 0.000000e+00 2.102126e-07 ; 0.277687 -2.102126e-07 0.000000e+00 1.524486e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 637 650 N_Lyso_82 N_Lyso_84 1 3.440793e-03 1.195290e-05 ; 0.389167 2.476188e-01 5.322033e-01 4.536640e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 637 651 N_Lyso_82 CA_Lyso_84 1 9.640322e-03 1.117432e-04 ; 0.475724 2.079227e-01 1.277562e-01 2.337642e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 652 - N_Lyso_82 CB_Lyso_84 1 0.000000e+00 5.211795e-06 ; 0.362868 -5.211795e-06 9.367500e-05 1.206910e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 653 - N_Lyso_82 N_Lyso_85 1 0.000000e+00 1.109648e-06 ; 0.318981 -1.109648e-06 2.499600e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 637 659 + N_Lyso_82 CG_Lyso_84 1 0.000000e+00 8.860343e-06 ; 0.379275 -8.860343e-06 0.000000e+00 4.372822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 654 N_Lyso_82 CA_Lyso_85 1 6.214332e-03 7.188541e-05 ; 0.475563 1.343038e-01 1.909863e-02 1.179250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 637 660 N_Lyso_82 CB_Lyso_85 1 7.329076e-03 4.663254e-05 ; 0.430467 2.879714e-01 3.674502e-01 1.779400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 661 N_Lyso_82 CG_Lyso_85 1 2.822300e-03 1.202712e-05 ; 0.402649 1.655712e-01 3.485806e-02 3.742775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 637 662 @@ -40656,7 +45453,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_82 CA_Lyso_84 1 0.000000e+00 4.588196e-05 ; 0.434981 -4.588196e-05 9.999333e-01 4.515428e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 652 CA_Lyso_82 CB_Lyso_84 1 0.000000e+00 1.423464e-04 ; 0.478019 -1.423464e-04 6.466165e-02 1.259935e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 653 CA_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.158033e-03 ; 0.569259 -1.158033e-03 5.598860e-03 1.947701e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 654 + CA_Lyso_82 CD1_Lyso_84 1 0.000000e+00 1.686505e-05 ; 0.400174 -1.686505e-05 0.000000e+00 3.786528e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 638 655 + CA_Lyso_82 CD2_Lyso_84 1 0.000000e+00 1.686505e-05 ; 0.400174 -1.686505e-05 0.000000e+00 3.786528e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 638 656 CA_Lyso_82 C_Lyso_84 1 0.000000e+00 2.133840e-05 ; 0.408097 -2.133840e-05 8.336787e-02 3.200443e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 657 + CA_Lyso_82 O_Lyso_84 1 0.000000e+00 2.814893e-06 ; 0.344711 -2.814893e-06 0.000000e+00 4.315554e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 638 658 CA_Lyso_82 N_Lyso_85 1 8.730076e-03 7.049740e-05 ; 0.447912 2.702732e-01 8.540164e-01 4.707610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 638 659 CA_Lyso_82 CA_Lyso_85 1 1.460248e-02 2.488371e-04 ; 0.507280 2.142289e-01 9.882556e-01 1.601637e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 638 660 CA_Lyso_82 CB_Lyso_85 1 6.216619e-03 4.301616e-05 ; 0.436529 2.246037e-01 9.905644e-01 1.314849e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 661 @@ -40664,7 +45464,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_82 CD_Lyso_85 1 3.495411e-03 1.810717e-05 ; 0.415967 1.686887e-01 2.856895e-01 1.112161e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 663 CA_Lyso_82 CE_Lyso_85 1 9.166723e-04 2.020224e-06 ; 0.360743 1.039845e-01 8.839788e-02 1.195215e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 638 664 CA_Lyso_82 NZ_Lyso_85 1 1.501446e-03 6.379943e-06 ; 0.402455 8.833700e-02 4.479886e-02 8.185347e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 638 665 - CA_Lyso_82 C_Lyso_85 1 0.000000e+00 1.511292e-05 ; 0.396533 -1.511292e-05 7.184825e-04 2.018852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 666 + CA_Lyso_82 C_Lyso_85 1 0.000000e+00 1.372470e-05 ; 0.393362 -1.372470e-05 7.184825e-04 2.018852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 638 666 + CA_Lyso_82 O_Lyso_85 1 0.000000e+00 4.745877e-06 ; 0.360047 -4.745877e-06 0.000000e+00 3.663305e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 638 667 CA_Lyso_82 CG_Lyso_86 1 1.575848e-02 1.986747e-04 ; 0.482434 3.124829e-01 8.253080e-01 2.019320e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 638 671 CA_Lyso_82 CD_Lyso_86 1 7.863722e-03 5.099627e-05 ; 0.431836 3.031502e-01 9.974241e-01 2.920532e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 638 672 CB_Lyso_82 CA_Lyso_83 1 0.000000e+00 2.970709e-05 ; 0.419506 -2.970709e-05 9.999676e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 643 @@ -40673,15 +45474,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_82 CD_Lyso_83 1 2.103780e-03 1.269889e-05 ; 0.426705 8.713145e-02 1.393221e-01 2.605343e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 646 CB_Lyso_82 CE_Lyso_83 1 1.524693e-03 7.370629e-06 ; 0.411201 7.884977e-02 6.112241e-02 1.340464e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 647 CB_Lyso_82 NZ_Lyso_83 1 0.000000e+00 1.394323e-05 ; 0.393880 -1.394323e-05 2.148166e-02 9.717957e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 639 648 - CB_Lyso_82 C_Lyso_83 1 0.000000e+00 6.445230e-06 ; 0.369349 -6.445230e-06 1.322475e-04 5.248421e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 649 - CB_Lyso_82 CA_Lyso_85 1 0.000000e+00 3.617014e-05 ; 0.426444 -3.617014e-05 3.080000e-06 1.929274e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 660 + CB_Lyso_82 C_Lyso_83 1 0.000000e+00 4.719962e-06 ; 0.359883 -4.719962e-06 1.322475e-04 5.248421e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 649 + CB_Lyso_82 O_Lyso_83 1 0.000000e+00 1.458042e-06 ; 0.326323 -1.458042e-06 0.000000e+00 2.162818e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 650 + CB_Lyso_82 N_Lyso_84 1 0.000000e+00 2.482492e-06 ; 0.341120 -2.482492e-06 0.000000e+00 1.187349e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 639 651 + CB_Lyso_82 CA_Lyso_84 1 0.000000e+00 2.005425e-05 ; 0.405992 -2.005425e-05 0.000000e+00 1.372088e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 652 + CB_Lyso_82 CB_Lyso_84 1 0.000000e+00 9.231879e-06 ; 0.380576 -9.231879e-06 0.000000e+00 7.103983e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 653 + CB_Lyso_82 CG_Lyso_84 1 0.000000e+00 2.713353e-05 ; 0.416350 -2.713353e-05 0.000000e+00 1.085920e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 654 + CB_Lyso_82 CD1_Lyso_84 1 0.000000e+00 8.490040e-06 ; 0.377928 -8.490040e-06 0.000000e+00 4.760515e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 639 655 + CB_Lyso_82 CD2_Lyso_84 1 0.000000e+00 8.490040e-06 ; 0.377928 -8.490040e-06 0.000000e+00 4.760515e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 639 656 + CB_Lyso_82 C_Lyso_84 1 0.000000e+00 2.777088e-06 ; 0.344323 -2.777088e-06 0.000000e+00 2.913143e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 657 + CB_Lyso_82 O_Lyso_84 1 0.000000e+00 2.084631e-06 ; 0.336191 -2.084631e-06 0.000000e+00 4.397682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 658 + CB_Lyso_82 N_Lyso_85 1 0.000000e+00 3.262109e-06 ; 0.348973 -3.262109e-06 0.000000e+00 4.971022e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 639 659 + CB_Lyso_82 CA_Lyso_85 1 0.000000e+00 1.386327e-05 ; 0.393691 -1.386327e-05 3.080000e-06 1.929274e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 660 CB_Lyso_82 CB_Lyso_85 1 0.000000e+00 1.430768e-04 ; 0.478223 -1.430768e-04 1.997289e-02 1.550784e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 661 CB_Lyso_82 CG_Lyso_85 1 0.000000e+00 9.317724e-05 ; 0.461434 -9.317724e-05 1.702839e-02 1.570449e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 662 CB_Lyso_82 CD_Lyso_85 1 0.000000e+00 5.333817e-05 ; 0.440474 -5.333817e-05 2.773054e-02 1.501736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 663 CB_Lyso_82 CE_Lyso_85 1 0.000000e+00 1.609386e-05 ; 0.398616 -1.609386e-05 3.351017e-02 1.472459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 639 664 CB_Lyso_82 NZ_Lyso_85 1 0.000000e+00 6.501028e-05 ; 0.447798 -6.501028e-05 1.890823e-02 1.009420e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 639 665 + CB_Lyso_82 C_Lyso_85 1 0.000000e+00 5.158893e-06 ; 0.362560 -5.158893e-06 0.000000e+00 2.623120e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 639 666 + CB_Lyso_82 O_Lyso_85 1 0.000000e+00 1.751262e-06 ; 0.331344 -1.751262e-06 0.000000e+00 4.224522e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 639 667 + CB_Lyso_82 CA_Lyso_86 1 0.000000e+00 2.718346e-05 ; 0.416414 -2.718346e-05 0.000000e+00 3.724372e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 669 + CB_Lyso_82 CB_Lyso_86 1 0.000000e+00 1.055142e-05 ; 0.384836 -1.055142e-05 0.000000e+00 1.890915e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 670 CB_Lyso_82 CG_Lyso_86 1 0.000000e+00 1.417053e-04 ; 0.477840 -1.417053e-04 6.321047e-03 4.780245e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 671 CB_Lyso_82 CD_Lyso_86 1 3.480239e-03 4.012228e-05 ; 0.475294 7.546969e-02 2.920718e-02 6.835835e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 639 672 + CB_Lyso_82 CB_Lyso_87 1 0.000000e+00 2.400112e-05 ; 0.412116 -2.400112e-05 0.000000e+00 1.549297e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 639 677 C_Lyso_82 CG_Lyso_83 1 0.000000e+00 1.246700e-05 ; 0.390224 -1.246700e-05 1.000000e+00 9.995868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 645 C_Lyso_82 CD_Lyso_83 1 0.000000e+00 3.554234e-06 ; 0.351476 -3.554234e-06 4.143453e-01 4.272789e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 646 C_Lyso_82 CE_Lyso_83 1 0.000000e+00 1.929992e-06 ; 0.334038 -1.929992e-06 1.132668e-01 8.560909e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 647 @@ -40690,17 +45506,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_82 N_Lyso_84 1 0.000000e+00 1.636097e-06 ; 0.329471 -1.636097e-06 1.000000e+00 9.446309e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 651 C_Lyso_82 CA_Lyso_84 1 0.000000e+00 1.030704e-05 ; 0.384085 -1.030704e-05 1.000000e+00 7.539049e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 652 C_Lyso_82 CB_Lyso_84 1 0.000000e+00 7.630022e-05 ; 0.453813 -7.630022e-05 1.363832e-02 1.646417e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 653 - C_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.264731e-05 ; 0.390691 -1.264731e-05 1.270195e-03 2.203670e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 654 + C_Lyso_82 CG_Lyso_84 1 0.000000e+00 1.239578e-05 ; 0.390037 -1.239578e-05 1.270195e-03 2.203670e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 654 + C_Lyso_82 CD1_Lyso_84 1 0.000000e+00 3.687163e-06 ; 0.352553 -3.687163e-06 0.000000e+00 6.918990e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 640 655 + C_Lyso_82 CD2_Lyso_84 1 0.000000e+00 3.687163e-06 ; 0.352553 -3.687163e-06 0.000000e+00 6.918990e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 640 656 C_Lyso_82 C_Lyso_84 1 0.000000e+00 4.709092e-06 ; 0.359814 -4.709092e-06 1.148229e-01 4.051687e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 640 657 + C_Lyso_82 O_Lyso_84 1 0.000000e+00 5.521903e-07 ; 0.300959 -5.521903e-07 0.000000e+00 3.604299e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 640 658 C_Lyso_82 N_Lyso_85 1 3.963629e-03 1.551667e-05 ; 0.396994 2.531206e-01 6.095338e-01 4.673860e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 659 C_Lyso_82 CA_Lyso_85 1 1.102552e-02 1.257624e-04 ; 0.474452 2.416502e-01 7.671191e-01 7.334985e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 660 C_Lyso_82 CB_Lyso_85 1 6.515621e-03 4.332623e-05 ; 0.433643 2.449632e-01 6.309596e-01 5.660455e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 661 C_Lyso_82 CG_Lyso_85 1 1.213760e-03 4.324683e-06 ; 0.390814 8.516311e-02 3.396261e-02 6.596223e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 662 C_Lyso_82 CD_Lyso_85 1 2.741887e-03 1.642313e-05 ; 0.426155 1.144413e-01 2.684215e-02 2.967797e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 663 C_Lyso_82 CE_Lyso_85 1 2.089155e-03 1.070071e-05 ; 0.415184 1.019691e-01 2.709417e-02 3.808227e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 640 664 - C_Lyso_82 NZ_Lyso_85 1 0.000000e+00 3.074762e-06 ; 0.347257 -3.074762e-06 9.967000e-04 3.317527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 640 665 - C_Lyso_82 N_Lyso_86 1 0.000000e+00 2.584988e-06 ; 0.342272 -2.584988e-06 1.348500e-05 2.638000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 640 668 - C_Lyso_82 CA_Lyso_86 1 0.000000e+00 2.214443e-05 ; 0.409360 -2.214443e-05 1.510750e-05 6.211625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 640 669 + C_Lyso_82 NZ_Lyso_85 1 0.000000e+00 2.928443e-06 ; 0.345849 -2.928443e-06 9.967000e-04 3.317527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 640 665 + C_Lyso_82 O_Lyso_85 1 0.000000e+00 8.462928e-07 ; 0.311860 -8.462928e-07 0.000000e+00 1.679252e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 640 667 C_Lyso_82 CB_Lyso_86 1 2.869072e-03 2.800163e-05 ; 0.462282 7.349192e-02 5.926515e-03 1.850425e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 670 C_Lyso_82 CG_Lyso_86 1 5.523475e-03 2.264719e-05 ; 0.400068 3.367831e-01 9.399758e-01 3.620225e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 671 C_Lyso_82 CD_Lyso_86 1 3.007555e-03 6.652055e-06 ; 0.360958 3.399471e-01 9.989825e-01 6.186075e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 640 672 @@ -40714,16 +45532,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_82 O_Lyso_83 1 0.000000e+00 1.049170e-05 ; 0.384654 -1.049170e-05 9.999623e-01 8.652017e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 650 O_Lyso_82 N_Lyso_84 1 0.000000e+00 4.527562e-06 ; 0.358637 -4.527562e-06 8.932901e-01 5.991591e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 651 O_Lyso_82 CA_Lyso_84 1 0.000000e+00 1.428907e-05 ; 0.394685 -1.428907e-05 5.310047e-01 4.454694e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 652 + O_Lyso_82 CB_Lyso_84 1 0.000000e+00 2.188095e-06 ; 0.337551 -2.188095e-06 0.000000e+00 1.523009e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 653 + O_Lyso_82 CG_Lyso_84 1 0.000000e+00 6.708251e-06 ; 0.370582 -6.708251e-06 0.000000e+00 2.198444e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 654 + O_Lyso_82 CD1_Lyso_84 1 0.000000e+00 2.867455e-06 ; 0.345243 -2.867455e-06 0.000000e+00 9.373536e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 641 655 + O_Lyso_82 CD2_Lyso_84 1 0.000000e+00 2.867455e-06 ; 0.345243 -2.867455e-06 0.000000e+00 9.373536e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 641 656 O_Lyso_82 C_Lyso_84 1 0.000000e+00 2.511426e-06 ; 0.341450 -2.511426e-06 1.947711e-02 2.375284e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 641 657 - O_Lyso_82 O_Lyso_84 1 0.000000e+00 7.903863e-06 ; 0.375682 -7.903863e-06 6.968075e-04 8.951578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 658 + O_Lyso_82 O_Lyso_84 1 0.000000e+00 7.570731e-06 ; 0.374336 -7.570731e-06 6.968075e-04 8.951578e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 658 O_Lyso_82 N_Lyso_85 1 1.158360e-03 2.022920e-06 ; 0.347021 1.658244e-01 1.543046e-01 6.347300e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 659 O_Lyso_82 CA_Lyso_85 1 4.531222e-03 2.732271e-05 ; 0.426630 1.878655e-01 3.663572e-01 9.860940e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 660 O_Lyso_82 CB_Lyso_85 1 2.429560e-03 7.785321e-06 ; 0.383965 1.895477e-01 2.900198e-01 7.557577e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 661 O_Lyso_82 CG_Lyso_85 1 0.000000e+00 8.898170e-06 ; 0.379410 -8.898170e-06 2.813545e-02 8.829552e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 662 O_Lyso_82 CD_Lyso_85 1 0.000000e+00 2.199816e-05 ; 0.409134 -2.199816e-05 1.326532e-02 5.561657e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 663 O_Lyso_82 CE_Lyso_85 1 0.000000e+00 1.101228e-05 ; 0.386210 -1.101228e-05 1.967612e-02 6.327322e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 641 664 - O_Lyso_82 NZ_Lyso_85 1 0.000000e+00 1.178137e-06 ; 0.320577 -1.178137e-06 2.925325e-04 4.728890e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 641 665 - O_Lyso_82 O_Lyso_85 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 641 667 + O_Lyso_82 NZ_Lyso_85 1 0.000000e+00 9.767011e-07 ; 0.315607 -9.767011e-07 2.925325e-04 4.728890e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 641 665 + O_Lyso_82 O_Lyso_85 1 0.000000e+00 8.669026e-06 ; 0.378586 -8.669026e-06 0.000000e+00 9.078223e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 641 667 O_Lyso_82 N_Lyso_86 1 1.574410e-03 4.653066e-06 ; 0.378823 1.331792e-01 1.868978e-02 1.437400e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 641 668 O_Lyso_82 CA_Lyso_86 1 4.411782e-03 3.792543e-05 ; 0.452605 1.283033e-01 1.701595e-02 1.180368e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 641 669 O_Lyso_82 CB_Lyso_86 1 4.901159e-03 2.262402e-05 ; 0.408049 2.654409e-01 2.381834e-01 4.342825e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 641 670 @@ -40837,10 +45659,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.328612e-06 ; 0.323805 -1.328612e-06 2.930625e-03 1.601496e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 642 655 N_Lyso_83 CD2_Lyso_84 1 0.000000e+00 1.328612e-06 ; 0.323805 -1.328612e-06 2.930625e-03 1.601496e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 642 656 N_Lyso_83 C_Lyso_84 1 0.000000e+00 3.993616e-06 ; 0.354906 -3.993616e-06 4.210290e-02 5.797853e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 642 657 + N_Lyso_83 O_Lyso_84 1 0.000000e+00 2.601930e-07 ; 0.282667 -2.601930e-07 0.000000e+00 2.633131e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 642 658 N_Lyso_83 N_Lyso_85 1 2.063761e-03 7.507682e-06 ; 0.392170 1.418250e-01 8.969570e-02 5.855232e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 642 659 N_Lyso_83 CA_Lyso_85 1 4.344949e-03 4.953102e-05 ; 0.474404 9.528666e-02 2.297103e-02 3.671745e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 642 660 N_Lyso_83 CB_Lyso_85 1 2.461288e-03 1.969000e-05 ; 0.447212 7.691643e-02 6.330207e-03 1.242350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 642 661 - N_Lyso_83 CB_Lyso_86 1 0.000000e+00 4.823796e-06 ; 0.360536 -4.823796e-06 5.757250e-05 9.008250e-05 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 670 + N_Lyso_83 CE_Lyso_85 1 0.000000e+00 3.683719e-06 ; 0.352526 -3.683719e-06 0.000000e+00 1.460605e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 642 664 + N_Lyso_83 NZ_Lyso_85 1 0.000000e+00 1.557922e-06 ; 0.328130 -1.557922e-06 0.000000e+00 1.793780e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 642 665 N_Lyso_83 CG_Lyso_86 1 6.048719e-03 3.514729e-05 ; 0.424005 2.602405e-01 2.155025e-01 1.764225e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 671 N_Lyso_83 CD_Lyso_86 1 5.970873e-03 2.712609e-05 ; 0.406966 3.285704e-01 8.025702e-01 3.329175e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 642 672 CA_Lyso_83 CE_Lyso_83 1 0.000000e+00 1.074248e-05 ; 0.385412 -1.074248e-05 9.999941e-01 9.999945e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 647 @@ -40855,31 +45679,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_83 CA_Lyso_85 1 0.000000e+00 6.461331e-05 ; 0.447569 -6.461331e-05 9.846496e-01 4.389136e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 660 CA_Lyso_83 CB_Lyso_85 1 0.000000e+00 5.161357e-05 ; 0.439269 -5.161357e-05 1.886147e-01 1.074438e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 661 CA_Lyso_83 CG_Lyso_85 1 0.000000e+00 2.553180e-04 ; 0.501869 -2.553180e-04 1.488934e-02 1.229004e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 662 - CA_Lyso_83 CD_Lyso_85 1 0.000000e+00 4.679934e-05 ; 0.435699 -4.679934e-05 4.120000e-06 3.480551e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 663 - CA_Lyso_83 CE_Lyso_85 1 0.000000e+00 5.163260e-05 ; 0.439282 -5.163260e-05 2.125000e-06 3.733861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 664 + CA_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.831822e-05 ; 0.402940 -1.831822e-05 4.120000e-06 3.480551e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 663 + CA_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.993203e-05 ; 0.405785 -1.993203e-05 2.125000e-06 3.733861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 664 + CA_Lyso_83 NZ_Lyso_85 1 0.000000e+00 9.458017e-06 ; 0.381344 -9.458017e-06 0.000000e+00 2.428718e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 643 665 CA_Lyso_83 C_Lyso_85 1 0.000000e+00 5.447937e-06 ; 0.364211 -5.447937e-06 2.980305e-03 2.939517e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 643 666 + CA_Lyso_83 O_Lyso_85 1 0.000000e+00 2.599164e-06 ; 0.342428 -2.599164e-06 0.000000e+00 3.530245e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 643 667 CA_Lyso_83 N_Lyso_86 1 8.805891e-03 8.862250e-05 ; 0.464653 2.187473e-01 9.698270e-02 9.368100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 668 CA_Lyso_83 CA_Lyso_86 1 1.843687e-02 5.069508e-04 ; 0.549389 1.676289e-01 3.050467e-01 1.211983e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 669 CA_Lyso_83 CB_Lyso_86 1 1.540796e-02 2.225683e-04 ; 0.493499 2.666656e-01 3.427146e-01 2.024957e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 670 CA_Lyso_83 CG_Lyso_86 1 6.250203e-03 3.434117e-05 ; 0.420069 2.843892e-01 9.751945e-01 4.096927e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 671 CA_Lyso_83 CD_Lyso_86 1 3.987559e-03 1.683485e-05 ; 0.402023 2.361266e-01 1.000000e+00 1.063399e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 643 672 - CA_Lyso_83 C_Lyso_86 1 0.000000e+00 1.971107e-05 ; 0.405408 -1.971107e-05 5.116000e-05 1.546000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 643 673 - CA_Lyso_83 N_Lyso_87 1 0.000000e+00 8.088148e-06 ; 0.376404 -8.088148e-06 9.250100e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 675 CA_Lyso_83 CB_Lyso_87 1 2.693095e-02 8.108534e-04 ; 0.557761 2.236150e-01 1.065059e-01 3.728925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 677 CA_Lyso_83 CG1_Lyso_87 1 1.989777e-02 3.416858e-04 ; 0.507930 2.896823e-01 3.996074e-01 1.516235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 678 CA_Lyso_83 CG2_Lyso_87 1 1.989777e-02 3.416858e-04 ; 0.507930 2.896823e-01 3.996074e-01 1.516235e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 679 CA_Lyso_83 CA_Lyso_112 1 2.580352e-02 5.365065e-04 ; 0.524384 3.102580e-01 5.642182e-01 2.498250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 864 CA_Lyso_83 CB_Lyso_112 1 1.337757e-02 1.422394e-04 ; 0.468929 3.145392e-01 6.126680e-01 1.796000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 865 CA_Lyso_83 CB_Lyso_115 1 1.206744e-02 3.442651e-04 ; 0.552772 1.057492e-01 1.102485e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 885 - CA_Lyso_83 OG1_Lyso_115 1 0.000000e+00 7.713664e-06 ; 0.374920 -7.713664e-06 1.509400e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 643 886 CA_Lyso_83 CG2_Lyso_115 1 7.295210e-03 7.630999e-05 ; 0.467653 1.743549e-01 4.127704e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 887 CA_Lyso_83 CB_Lyso_118 1 1.551435e-02 3.424708e-04 ; 0.529641 1.757049e-01 4.236333e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 643 906 CA_Lyso_83 CG_Lyso_118 1 2.822067e-02 7.554392e-04 ; 0.546939 2.635573e-01 2.297052e-01 6.750000e-08 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 643 907 CA_Lyso_83 CD1_Lyso_118 1 5.731491e-03 4.669782e-05 ; 0.448578 1.758647e-01 4.249384e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 908 CA_Lyso_83 CD2_Lyso_118 1 5.731491e-03 4.669782e-05 ; 0.448578 1.758647e-01 4.249384e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 643 909 - CA_Lyso_83 NE_Lyso_119 1 0.000000e+00 1.208804e-05 ; 0.389221 -1.208804e-05 2.922750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 917 - CA_Lyso_83 NH1_Lyso_119 1 0.000000e+00 7.855036e-06 ; 0.375488 -7.855036e-06 1.131322e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 919 - CA_Lyso_83 NH2_Lyso_119 1 0.000000e+00 7.855036e-06 ; 0.375488 -7.855036e-06 1.131322e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 643 920 CB_Lyso_83 NZ_Lyso_83 1 0.000000e+00 2.849620e-05 ; 0.418054 -2.849620e-05 9.997407e-01 9.989208e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 644 648 CB_Lyso_83 CA_Lyso_84 1 0.000000e+00 2.835398e-05 ; 0.417880 -2.835398e-05 9.999763e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 652 CB_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.434158e-05 ; 0.394805 -1.434158e-05 9.738311e-01 5.132098e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 653 @@ -40887,12 +45707,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_83 CD1_Lyso_84 1 3.193788e-03 1.997504e-05 ; 0.429237 1.276628e-01 7.094190e-01 6.081742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 655 CB_Lyso_83 CD2_Lyso_84 1 3.193788e-03 1.997504e-05 ; 0.429237 1.276628e-01 7.094190e-01 6.081742e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 656 CB_Lyso_83 C_Lyso_84 1 0.000000e+00 6.261584e-06 ; 0.368460 -6.261584e-06 1.725947e-03 5.722414e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 657 - CB_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.757492e-05 ; 0.401551 -1.757492e-05 6.775125e-04 4.651497e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 670 + CB_Lyso_83 O_Lyso_84 1 0.000000e+00 1.969220e-06 ; 0.334599 -1.969220e-06 0.000000e+00 2.410255e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 644 658 + CB_Lyso_83 N_Lyso_85 1 0.000000e+00 3.000239e-06 ; 0.346548 -3.000239e-06 0.000000e+00 8.802610e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 659 + CB_Lyso_83 CA_Lyso_85 1 0.000000e+00 2.578584e-05 ; 0.414586 -2.578584e-05 0.000000e+00 1.242774e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 660 + CB_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.116496e-05 ; 0.386653 -1.116496e-05 0.000000e+00 5.852764e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 661 + CB_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.321970e-05 ; 0.392135 -1.321970e-05 0.000000e+00 6.859789e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 662 + CB_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.055413e-05 ; 0.384844 -1.055413e-05 0.000000e+00 3.432817e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 663 + CB_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.326573e-05 ; 0.392248 -1.326573e-05 0.000000e+00 4.026792e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 664 + CB_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.657274e-06 ; 0.374691 -7.657274e-06 0.000000e+00 2.487186e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 644 665 + CB_Lyso_83 C_Lyso_85 1 0.000000e+00 3.722799e-06 ; 0.352836 -3.722799e-06 0.000000e+00 2.894058e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 666 + CB_Lyso_83 O_Lyso_85 1 0.000000e+00 3.445365e-06 ; 0.350566 -3.445365e-06 0.000000e+00 3.661333e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 644 667 + CB_Lyso_83 N_Lyso_86 1 0.000000e+00 4.301906e-06 ; 0.357113 -4.301906e-06 0.000000e+00 4.388850e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 668 + CB_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.873209e-05 ; 0.403691 -1.873209e-05 0.000000e+00 2.021923e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 669 + CB_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.600901e-05 ; 0.398441 -1.600901e-05 6.775125e-04 4.651497e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 670 CB_Lyso_83 CG_Lyso_86 1 5.056078e-03 6.642097e-05 ; 0.485753 9.621932e-02 4.375630e-02 6.869710e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 671 CB_Lyso_83 CD_Lyso_86 1 5.088498e-03 7.401607e-05 ; 0.494071 8.745672e-02 5.848173e-02 1.086793e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 644 672 CB_Lyso_83 CB_Lyso_87 1 0.000000e+00 3.226988e-05 ; 0.422409 -3.226988e-05 1.549495e-03 1.701912e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 677 - CB_Lyso_83 CG1_Lyso_87 1 0.000000e+00 8.485725e-05 ; 0.457851 -8.485725e-05 5.578412e-03 3.620810e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 678 - CB_Lyso_83 CG2_Lyso_87 1 0.000000e+00 8.485725e-05 ; 0.457851 -8.485725e-05 5.578412e-03 3.620810e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 679 + CB_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.247745e-05 ; 0.390251 -1.247745e-05 0.000000e+00 2.482177e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 678 + CB_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.247745e-05 ; 0.390251 -1.247745e-05 0.000000e+00 2.482177e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 679 CB_Lyso_83 CA_Lyso_112 1 7.183170e-03 3.920534e-05 ; 0.419603 3.290236e-01 8.096006e-01 2.498250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 864 CB_Lyso_83 CB_Lyso_112 1 2.740836e-03 5.682374e-06 ; 0.357087 3.305036e-01 8.329884e-01 2.499500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 865 CB_Lyso_83 C_Lyso_112 1 7.564592e-03 5.257146e-05 ; 0.436845 2.721203e-01 2.708515e-01 2.000000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 644 866 @@ -40900,14 +45732,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_83 CA_Lyso_115 1 1.293817e-02 2.695427e-04 ; 0.524557 1.552595e-01 2.858438e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 884 CB_Lyso_83 CB_Lyso_115 1 1.086680e-02 1.545856e-04 ; 0.492241 1.909740e-01 5.683212e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 885 CB_Lyso_83 CG2_Lyso_115 1 2.867811e-03 8.467619e-06 ; 0.378764 2.428173e-01 1.541157e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 887 - CB_Lyso_83 CA_Lyso_118 1 0.000000e+00 5.126840e-05 ; 0.439023 -5.126840e-05 2.636750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 905 CB_Lyso_83 CB_Lyso_118 1 1.047003e-02 1.422045e-04 ; 0.488458 1.927181e-01 5.877188e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 906 CB_Lyso_83 CG_Lyso_118 1 1.742433e-02 2.748178e-04 ; 0.500781 2.761898e-01 2.929138e-01 1.180750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 644 907 CB_Lyso_83 CD1_Lyso_118 1 1.885854e-03 5.260546e-06 ; 0.375192 1.690150e-01 3.724630e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 908 CB_Lyso_83 CD2_Lyso_118 1 1.885854e-03 5.260546e-06 ; 0.375192 1.690150e-01 3.724630e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 644 909 - CB_Lyso_83 CG_Lyso_119 1 0.000000e+00 3.127772e-05 ; 0.421311 -3.127772e-05 1.752500e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 915 - CB_Lyso_83 CD_Lyso_119 1 0.000000e+00 1.774331e-05 ; 0.401871 -1.774331e-05 5.426575e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 644 916 - CB_Lyso_83 NE_Lyso_119 1 0.000000e+00 4.113972e-06 ; 0.355786 -4.113972e-06 6.609500e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 644 917 CG_Lyso_83 O_Lyso_83 1 0.000000e+00 4.205442e-06 ; 0.356438 -4.205442e-06 9.950076e-01 9.658627e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 650 CG_Lyso_83 N_Lyso_84 1 0.000000e+00 2.679148e-05 ; 0.415910 -2.679148e-05 9.887405e-01 9.897733e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 651 CG_Lyso_83 CA_Lyso_84 1 0.000000e+00 8.624487e-05 ; 0.458470 -8.624487e-05 6.022284e-01 7.963284e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 652 @@ -40915,111 +45743,112 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_83 CG_Lyso_84 1 0.000000e+00 5.294440e-05 ; 0.440202 -5.294440e-05 3.040502e-01 1.044131e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 654 CG_Lyso_83 CD1_Lyso_84 1 1.740979e-03 8.777854e-06 ; 0.414094 8.632545e-02 1.729573e-01 3.284880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 655 CG_Lyso_83 CD2_Lyso_84 1 1.740979e-03 8.777854e-06 ; 0.414094 8.632545e-02 1.729573e-01 3.284880e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 656 - CG_Lyso_83 CA_Lyso_86 1 0.000000e+00 3.213723e-05 ; 0.422264 -3.213723e-05 1.055675e-04 1.442429e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 669 - CG_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.786235e-05 ; 0.402095 -1.786235e-05 4.995425e-04 3.939130e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 670 + CG_Lyso_83 C_Lyso_84 1 0.000000e+00 6.318661e-06 ; 0.368739 -6.318661e-06 0.000000e+00 2.416543e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 657 + CG_Lyso_83 O_Lyso_84 1 0.000000e+00 3.368248e-06 ; 0.349905 -3.368248e-06 0.000000e+00 1.687546e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 658 + CG_Lyso_83 N_Lyso_85 1 0.000000e+00 2.795476e-06 ; 0.344512 -2.795476e-06 0.000000e+00 4.179649e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 659 + CG_Lyso_83 CA_Lyso_85 1 0.000000e+00 2.521951e-05 ; 0.413820 -2.521951e-05 0.000000e+00 9.971513e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 660 + CG_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.241544e-05 ; 0.390089 -1.241544e-05 0.000000e+00 4.910735e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 661 + CG_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.267612e-05 ; 0.390765 -1.267612e-05 0.000000e+00 5.139802e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 662 + CG_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.210228e-05 ; 0.389259 -1.210228e-05 0.000000e+00 3.078734e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 663 + CG_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.182830e-05 ; 0.388517 -1.182830e-05 0.000000e+00 3.395413e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 664 + CG_Lyso_83 NZ_Lyso_85 1 0.000000e+00 6.048801e-06 ; 0.367400 -6.048801e-06 0.000000e+00 2.008502e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 645 665 + CG_Lyso_83 C_Lyso_85 1 0.000000e+00 3.313548e-06 ; 0.349428 -3.313548e-06 0.000000e+00 1.289599e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 666 + CG_Lyso_83 O_Lyso_85 1 0.000000e+00 3.106221e-06 ; 0.347552 -3.106221e-06 0.000000e+00 1.957200e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 667 + CG_Lyso_83 N_Lyso_86 1 0.000000e+00 3.907008e-06 ; 0.354259 -3.907008e-06 0.000000e+00 2.173302e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 668 + CG_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.942799e-05 ; 0.404920 -1.942799e-05 1.055675e-04 1.442429e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 669 + CG_Lyso_83 CB_Lyso_86 1 0.000000e+00 1.566405e-05 ; 0.397718 -1.566405e-05 4.995425e-04 3.939130e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 670 CG_Lyso_83 CG_Lyso_86 1 0.000000e+00 3.372207e-06 ; 0.349939 -3.372207e-06 4.940587e-03 5.874225e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 671 - CG_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.155266e-06 ; 0.376663 -8.155266e-06 6.687550e-04 1.084496e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 672 - CG_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.704303e-05 ; 0.427293 -3.704303e-05 4.915625e-04 5.369650e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 676 + CG_Lyso_83 CD_Lyso_86 1 0.000000e+00 6.562349e-06 ; 0.369903 -6.562349e-06 6.687550e-04 1.084496e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 645 672 CG_Lyso_83 CG1_Lyso_87 1 2.301418e-03 1.497725e-05 ; 0.432089 8.840949e-02 2.527568e-02 4.611765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 678 CG_Lyso_83 CG2_Lyso_87 1 2.301418e-03 1.497725e-05 ; 0.432089 8.840949e-02 2.527568e-02 4.611765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 679 - CG_Lyso_83 C_Lyso_111 1 0.000000e+00 7.346647e-06 ; 0.373400 -7.346647e-06 5.062275e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 861 - CG_Lyso_83 O_Lyso_111 1 0.000000e+00 2.463305e-06 ; 0.340900 -2.463305e-06 3.369775e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 862 - CG_Lyso_83 N_Lyso_112 1 0.000000e+00 3.773065e-06 ; 0.353230 -3.773065e-06 1.212460e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 863 CG_Lyso_83 CA_Lyso_112 1 8.327638e-03 5.374258e-05 ; 0.431485 3.226006e-01 7.154734e-01 4.997750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 864 CG_Lyso_83 CB_Lyso_112 1 4.859546e-03 1.818158e-05 ; 0.394009 3.247130e-01 7.451558e-01 4.644750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 865 CG_Lyso_83 C_Lyso_112 1 5.213949e-03 2.785381e-05 ; 0.418106 2.439996e-01 1.576620e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 866 CG_Lyso_83 O_Lyso_112 1 2.020733e-03 3.718860e-06 ; 0.350066 2.745036e-01 2.835621e-01 3.427500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 645 867 - CG_Lyso_83 N_Lyso_113 1 0.000000e+00 4.883818e-06 ; 0.360908 -4.883818e-06 1.679300e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 868 - CG_Lyso_83 N_Lyso_115 1 0.000000e+00 4.248509e-06 ; 0.356741 -4.248509e-06 5.202125e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 883 CG_Lyso_83 CA_Lyso_115 1 1.403510e-02 2.238361e-04 ; 0.501710 2.200093e-01 9.936669e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 884 CG_Lyso_83 CB_Lyso_115 1 1.437507e-02 2.113916e-04 ; 0.494971 2.443837e-01 1.588318e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 885 CG_Lyso_83 OG1_Lyso_115 1 2.026308e-03 9.562419e-06 ; 0.409553 1.073453e-01 1.136871e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 645 886 CG_Lyso_83 CG2_Lyso_115 1 3.892205e-03 1.342588e-05 ; 0.388709 2.820907e-01 3.281355e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 887 - CG_Lyso_83 C_Lyso_115 1 0.000000e+00 1.266264e-05 ; 0.390730 -1.266264e-05 2.087500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 645 888 CG_Lyso_83 CB_Lyso_118 1 8.429512e-03 8.259069e-05 ; 0.462581 2.150868e-01 9.038658e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 645 906 CG_Lyso_83 CG_Lyso_118 1 1.317831e-02 1.732130e-04 ; 0.485795 2.506564e-01 1.792082e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 645 907 CG_Lyso_83 CD1_Lyso_118 1 1.803223e-03 5.917697e-06 ; 0.385494 1.373681e-01 2.025867e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 908 CG_Lyso_83 CD2_Lyso_118 1 1.803223e-03 5.917697e-06 ; 0.385494 1.373681e-01 2.025867e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 645 909 - CG_Lyso_83 NE_Lyso_119 1 0.000000e+00 4.225067e-06 ; 0.356577 -4.225067e-06 5.423750e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 645 917 CD_Lyso_83 C_Lyso_83 1 0.000000e+00 8.850921e-06 ; 0.379241 -8.850921e-06 9.958494e-01 9.941214e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 649 CD_Lyso_83 O_Lyso_83 1 0.000000e+00 1.487546e-06 ; 0.326868 -1.487546e-06 3.339297e-01 2.716563e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 650 CD_Lyso_83 N_Lyso_84 1 0.000000e+00 5.304630e-05 ; 0.440272 -5.304630e-05 6.316150e-02 3.110002e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 651 CD_Lyso_83 CA_Lyso_84 1 0.000000e+00 1.715772e-04 ; 0.485518 -1.715772e-04 7.906550e-02 2.556354e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 652 - CD_Lyso_83 CB_Lyso_84 1 0.000000e+00 1.177718e-05 ; 0.388377 -1.177718e-05 3.357400e-04 2.523831e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 653 + CD_Lyso_83 CB_Lyso_84 1 0.000000e+00 8.339735e-06 ; 0.377366 -8.339735e-06 3.357400e-04 2.523831e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 653 CD_Lyso_83 CG_Lyso_84 1 0.000000e+00 5.640048e-05 ; 0.442527 -5.640048e-05 1.095368e-01 4.247214e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 654 CD_Lyso_83 CD1_Lyso_84 1 2.883097e-03 2.363734e-05 ; 0.449045 8.791439e-02 7.740102e-02 1.425767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 655 CD_Lyso_83 CD2_Lyso_84 1 2.883097e-03 2.363734e-05 ; 0.449045 8.791439e-02 7.740102e-02 1.425767e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 656 - CD_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.418571e-05 ; 0.412379 -2.418571e-05 1.000197e-03 1.670194e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 669 + CD_Lyso_83 C_Lyso_84 1 0.000000e+00 3.868501e-06 ; 0.353966 -3.868501e-06 0.000000e+00 3.905709e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 657 + CD_Lyso_83 O_Lyso_84 1 0.000000e+00 1.863173e-06 ; 0.333059 -1.863173e-06 0.000000e+00 5.688158e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 658 + CD_Lyso_83 N_Lyso_85 1 0.000000e+00 1.145856e-06 ; 0.319836 -1.145856e-06 0.000000e+00 6.068307e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 659 + CD_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.842762e-05 ; 0.403140 -1.842762e-05 0.000000e+00 3.218648e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 660 + CD_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.085149e-05 ; 0.385737 -1.085149e-05 0.000000e+00 2.798774e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 661 + CD_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.122796e-05 ; 0.386834 -1.122796e-05 0.000000e+00 3.293947e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 662 + CD_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.445323e-05 ; 0.395061 -1.445323e-05 0.000000e+00 3.148799e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 663 + CD_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.495776e-05 ; 0.396192 -1.495776e-05 0.000000e+00 3.662826e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 664 + CD_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.532517e-06 ; 0.374178 -7.532517e-06 0.000000e+00 2.468102e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 646 665 + CD_Lyso_83 C_Lyso_85 1 0.000000e+00 2.358019e-06 ; 0.339661 -2.358019e-06 0.000000e+00 7.316440e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 666 + CD_Lyso_83 O_Lyso_85 1 0.000000e+00 2.696582e-06 ; 0.343480 -2.696582e-06 0.000000e+00 1.487055e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 667 + CD_Lyso_83 N_Lyso_86 1 0.000000e+00 3.734495e-06 ; 0.352928 -3.734495e-06 0.000000e+00 1.598745e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 668 + CD_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.241056e-05 ; 0.409768 -2.241056e-05 1.000197e-03 1.670194e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 669 CD_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.805493e-06 ; 0.371027 -6.805493e-06 1.514150e-03 5.919800e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 670 CD_Lyso_83 CG_Lyso_86 1 0.000000e+00 4.135201e-05 ; 0.431229 -4.135201e-05 1.463591e-02 8.214150e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 671 CD_Lyso_83 CD_Lyso_86 1 0.000000e+00 4.636641e-06 ; 0.359349 -4.636641e-06 2.986955e-03 9.423997e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 646 672 - CD_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.927569e-05 ; 0.429382 -3.927569e-05 6.693600e-04 3.105390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 676 + CD_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.554757e-05 ; 0.425828 -3.554757e-05 6.693600e-04 3.105390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 676 CD_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.259907e-05 ; 0.390566 -1.259907e-05 3.341887e-03 9.232002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 677 - CD_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.447764e-05 ; 0.395116 -1.447764e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 678 - CD_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.447764e-05 ; 0.395116 -1.447764e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 679 - CD_Lyso_83 CG2_Lyso_109 1 0.000000e+00 2.212384e-05 ; 0.409328 -2.212384e-05 3.492500e-06 2.499250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 849 - CD_Lyso_83 CA_Lyso_111 1 0.000000e+00 3.669555e-05 ; 0.426957 -3.669555e-05 5.279750e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 857 - CD_Lyso_83 CB_Lyso_111 1 0.000000e+00 3.656329e-05 ; 0.426829 -3.656329e-05 5.425325e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 858 - CD_Lyso_83 CG1_Lyso_111 1 0.000000e+00 1.339128e-05 ; 0.392556 -1.339128e-05 4.977700e-04 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 859 - CD_Lyso_83 CG2_Lyso_111 1 0.000000e+00 1.339128e-05 ; 0.392556 -1.339128e-05 4.977700e-04 2.501750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 860 - CD_Lyso_83 C_Lyso_111 1 0.000000e+00 6.604588e-06 ; 0.370101 -6.604588e-06 1.089502e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 861 - CD_Lyso_83 O_Lyso_111 1 0.000000e+00 2.093822e-06 ; 0.336314 -2.093822e-06 1.118005e-03 3.362500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 862 + CD_Lyso_83 CG1_Lyso_87 1 0.000000e+00 1.079369e-05 ; 0.385565 -1.079369e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 678 + CD_Lyso_83 CG2_Lyso_87 1 0.000000e+00 1.079369e-05 ; 0.385565 -1.079369e-05 1.778200e-04 8.662907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 679 CD_Lyso_83 CA_Lyso_112 1 6.413424e-03 3.239185e-05 ; 0.414214 3.174564e-01 6.480427e-01 2.498250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 864 CD_Lyso_83 CB_Lyso_112 1 3.477173e-03 9.514292e-06 ; 0.373989 3.176993e-01 6.510788e-01 4.998000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 865 CD_Lyso_83 C_Lyso_112 1 5.395923e-03 2.414164e-05 ; 0.405929 3.015121e-01 4.768233e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 866 CD_Lyso_83 O_Lyso_112 1 1.327987e-03 1.428564e-06 ; 0.320099 3.086226e-01 5.467384e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 867 CD_Lyso_83 CA_Lyso_113 1 6.384241e-03 9.768482e-05 ; 0.498256 1.043113e-01 1.072399e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 869 - CD_Lyso_83 CA_Lyso_114 1 0.000000e+00 3.667246e-05 ; 0.426935 -3.667246e-05 5.304875e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 873 - CD_Lyso_83 C_Lyso_114 1 0.000000e+00 8.581953e-06 ; 0.378267 -8.581953e-06 1.413175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 881 CD_Lyso_83 N_Lyso_115 1 1.824420e-03 1.089368e-05 ; 0.425933 7.638621e-02 6.265950e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 883 CD_Lyso_83 CA_Lyso_115 1 1.236707e-02 1.349070e-04 ; 0.470935 2.834258e-01 3.366754e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 884 CD_Lyso_83 CB_Lyso_115 1 1.119337e-02 1.040060e-04 ; 0.458511 3.011643e-01 4.736427e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 885 CD_Lyso_83 OG1_Lyso_115 1 1.729679e-03 3.323982e-06 ; 0.352600 2.250155e-01 1.094153e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 646 886 CD_Lyso_83 CG2_Lyso_115 1 2.806176e-03 6.430818e-06 ; 0.363099 3.061284e-01 5.211181e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 887 - CD_Lyso_83 C_Lyso_115 1 0.000000e+00 6.473294e-06 ; 0.369482 -6.473294e-06 1.247745e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 888 - CD_Lyso_83 O_Lyso_115 1 0.000000e+00 2.338075e-06 ; 0.339421 -2.338075e-06 5.059775e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 889 CD_Lyso_83 CB_Lyso_118 1 7.054118e-03 6.226933e-05 ; 0.454610 1.997796e-01 6.732592e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 906 CD_Lyso_83 CG_Lyso_118 1 1.261478e-02 1.644516e-04 ; 0.485132 2.419143e-01 1.514608e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 907 CD_Lyso_83 CD1_Lyso_118 1 7.476215e-04 1.193698e-06 ; 0.341876 1.170601e-01 1.370559e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 908 CD_Lyso_83 CD2_Lyso_118 1 7.476215e-04 1.193698e-06 ; 0.341876 1.170601e-01 1.370559e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 646 909 - CD_Lyso_83 C_Lyso_118 1 0.000000e+00 6.964886e-06 ; 0.371743 -6.964886e-06 7.509325e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 910 - CD_Lyso_83 N_Lyso_119 1 0.000000e+00 4.270641e-06 ; 0.356896 -4.270641e-06 5.001200e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 912 - CD_Lyso_83 CA_Lyso_119 1 0.000000e+00 3.446212e-05 ; 0.424729 -3.446212e-05 8.357700e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 646 913 - CD_Lyso_83 CB_Lyso_119 1 0.000000e+00 1.866506e-05 ; 0.403570 -1.866506e-05 3.671875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 914 - CD_Lyso_83 CG_Lyso_119 1 0.000000e+00 1.556338e-05 ; 0.397504 -1.556338e-05 1.366850e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 915 - CD_Lyso_83 NE_Lyso_119 1 0.000000e+00 3.921816e-06 ; 0.354370 -3.921816e-06 9.304500e-04 2.500000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 646 917 - CD_Lyso_83 CB_Lyso_122 1 0.000000e+00 1.794042e-05 ; 0.402241 -1.794042e-05 4.991725e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 941 - CD_Lyso_83 CG_Lyso_122 1 0.000000e+00 1.896542e-05 ; 0.404107 -1.896542e-05 3.233025e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 646 942 - CD_Lyso_83 CD_Lyso_122 1 0.000000e+00 6.688729e-06 ; 0.370492 -6.688729e-06 9.988100e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 646 943 - CD_Lyso_83 OE1_Lyso_122 1 0.000000e+00 2.109631e-06 ; 0.336525 -2.109631e-06 1.062080e-03 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 646 944 - CD_Lyso_83 NE2_Lyso_122 1 0.000000e+00 7.351741e-06 ; 0.373421 -7.351741e-06 5.017950e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 646 945 CE_Lyso_83 C_Lyso_83 1 0.000000e+00 4.857780e-06 ; 0.360747 -4.857780e-06 9.913872e-02 3.345342e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 649 CE_Lyso_83 O_Lyso_83 1 0.000000e+00 3.826701e-07 ; 0.291901 -3.826701e-07 3.685146e-02 5.447843e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 650 - CE_Lyso_83 N_Lyso_84 1 0.000000e+00 2.776778e-06 ; 0.344320 -2.776778e-06 1.134460e-03 5.564231e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 651 + CE_Lyso_83 N_Lyso_84 1 0.000000e+00 2.642432e-06 ; 0.342900 -2.642432e-06 1.134460e-03 5.564231e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 651 CE_Lyso_83 CA_Lyso_84 1 0.000000e+00 2.012592e-05 ; 0.406112 -2.012592e-05 2.193497e-03 7.360103e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 652 + CE_Lyso_83 CB_Lyso_84 1 0.000000e+00 6.903809e-06 ; 0.371470 -6.903809e-06 0.000000e+00 1.239959e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 653 CE_Lyso_83 CG_Lyso_84 1 0.000000e+00 2.140083e-04 ; 0.494541 -2.140083e-04 1.092600e-02 2.542347e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 654 - CE_Lyso_83 CD1_Lyso_84 1 0.000000e+00 1.013506e-05 ; 0.383547 -1.013506e-05 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 655 - CE_Lyso_83 CD2_Lyso_84 1 0.000000e+00 1.013506e-05 ; 0.383547 -1.013506e-05 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 656 - CE_Lyso_83 CA_Lyso_86 1 0.000000e+00 4.953072e-05 ; 0.437764 -4.953072e-05 1.444750e-05 1.551588e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 669 + CE_Lyso_83 CD1_Lyso_84 1 0.000000e+00 7.085339e-06 ; 0.372275 -7.085339e-06 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 655 + CE_Lyso_83 CD2_Lyso_84 1 0.000000e+00 7.085339e-06 ; 0.372275 -7.085339e-06 2.549250e-04 7.977430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 656 + CE_Lyso_83 C_Lyso_84 1 0.000000e+00 3.224169e-06 ; 0.348633 -3.224169e-06 0.000000e+00 2.005577e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 657 + CE_Lyso_83 O_Lyso_84 1 0.000000e+00 2.002504e-06 ; 0.335067 -2.002504e-06 0.000000e+00 4.016757e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 658 + CE_Lyso_83 N_Lyso_85 1 0.000000e+00 4.197553e-06 ; 0.356382 -4.197553e-06 0.000000e+00 3.644962e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 659 + CE_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.939752e-05 ; 0.404867 -1.939752e-05 0.000000e+00 3.168035e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 660 + CE_Lyso_83 CB_Lyso_85 1 0.000000e+00 1.351101e-05 ; 0.392847 -1.351101e-05 0.000000e+00 2.723970e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 661 + CE_Lyso_83 CG_Lyso_85 1 0.000000e+00 1.183160e-05 ; 0.388526 -1.183160e-05 0.000000e+00 3.240031e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 662 + CE_Lyso_83 CD_Lyso_85 1 0.000000e+00 1.528568e-05 ; 0.396908 -1.528568e-05 0.000000e+00 3.454839e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 663 + CE_Lyso_83 CE_Lyso_85 1 0.000000e+00 1.924710e-05 ; 0.404604 -1.924710e-05 0.000000e+00 3.754392e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 664 + CE_Lyso_83 NZ_Lyso_85 1 0.000000e+00 7.524746e-06 ; 0.374146 -7.524746e-06 0.000000e+00 2.487280e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 647 665 + CE_Lyso_83 C_Lyso_85 1 0.000000e+00 2.547004e-06 ; 0.341850 -2.547004e-06 0.000000e+00 5.947235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 666 + CE_Lyso_83 O_Lyso_85 1 0.000000e+00 4.172194e-06 ; 0.356203 -4.172194e-06 0.000000e+00 1.091081e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 667 + CE_Lyso_83 N_Lyso_86 1 0.000000e+00 3.728983e-06 ; 0.352884 -3.728983e-06 0.000000e+00 1.583137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 668 + CE_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.715057e-05 ; 0.416372 -2.715057e-05 1.444750e-05 1.551588e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 669 CE_Lyso_83 CB_Lyso_86 1 0.000000e+00 7.348947e-06 ; 0.373410 -7.348947e-06 1.577695e-03 6.549910e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 670 CE_Lyso_83 CG_Lyso_86 1 0.000000e+00 1.029915e-05 ; 0.384061 -1.029915e-05 3.212722e-03 1.247619e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 671 - CE_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.557769e-06 ; 0.378178 -8.557769e-06 1.383147e-03 1.625641e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 672 - CE_Lyso_83 CA_Lyso_87 1 0.000000e+00 4.223618e-05 ; 0.431990 -4.223618e-05 5.001050e-04 4.265082e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 676 - CE_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.899684e-05 ; 0.404163 -1.899684e-05 8.943425e-04 1.188153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 677 - CE_Lyso_83 CG1_Lyso_87 1 0.000000e+00 2.348786e-05 ; 0.411374 -2.348786e-05 7.297187e-03 1.263674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 678 - CE_Lyso_83 CG2_Lyso_87 1 0.000000e+00 2.348786e-05 ; 0.411374 -2.348786e-05 7.297187e-03 1.263674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 679 - CE_Lyso_83 CB_Lyso_109 1 0.000000e+00 3.696385e-05 ; 0.427217 -3.696385e-05 4.996325e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 847 - CE_Lyso_83 CG2_Lyso_109 1 0.000000e+00 1.338586e-05 ; 0.392543 -1.338586e-05 4.993050e-04 3.194500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 849 - CE_Lyso_83 C_Lyso_111 1 0.000000e+00 7.028667e-06 ; 0.372026 -7.028667e-06 7.030550e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 861 - CE_Lyso_83 O_Lyso_111 1 0.000000e+00 2.412908e-06 ; 0.340313 -2.412908e-06 3.968650e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 862 - CE_Lyso_83 N_Lyso_112 1 0.000000e+00 3.881480e-06 ; 0.354065 -3.881480e-06 9.997000e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 863 + CE_Lyso_83 CD_Lyso_86 1 0.000000e+00 8.472900e-06 ; 0.377864 -8.472900e-06 1.383147e-03 1.625641e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 647 672 + CE_Lyso_83 CA_Lyso_87 1 0.000000e+00 3.709058e-05 ; 0.427338 -3.709058e-05 5.001050e-04 4.265082e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 676 + CE_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.667774e-05 ; 0.399802 -1.667774e-05 8.943425e-04 1.188153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 677 + CE_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.052772e-06 ; 0.379955 -9.052772e-06 0.000000e+00 1.036995e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 678 + CE_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.052772e-06 ; 0.379955 -9.052772e-06 0.000000e+00 1.036995e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 679 CE_Lyso_83 CA_Lyso_112 1 6.500146e-03 3.697045e-05 ; 0.422495 2.857140e-01 3.518303e-01 7.463250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 864 CE_Lyso_83 CB_Lyso_112 1 4.115403e-03 1.462010e-05 ; 0.390622 2.896106e-01 3.792251e-01 1.018900e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 865 CE_Lyso_83 C_Lyso_112 1 3.511661e-03 1.189204e-05 ; 0.387517 2.592440e-01 2.114096e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 866 CE_Lyso_83 O_Lyso_112 1 7.223712e-04 4.600175e-07 ; 0.293316 2.835871e-01 3.377220e-01 1.463000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 867 CE_Lyso_83 N_Lyso_113 1 3.078271e-03 2.187839e-05 ; 0.438482 1.082775e-01 1.157449e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 868 CE_Lyso_83 CA_Lyso_113 1 9.897885e-03 1.323784e-04 ; 0.487206 1.850154e-01 5.067547e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 869 - CE_Lyso_83 N_Lyso_114 1 0.000000e+00 4.840821e-06 ; 0.360642 -4.840821e-06 1.812850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 872 CE_Lyso_83 CA_Lyso_114 1 6.934939e-03 1.541650e-04 ; 0.530262 7.799010e-02 6.462352e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 873 CE_Lyso_83 C_Lyso_114 1 4.005928e-03 3.744089e-05 ; 0.458959 1.071519e-01 1.132649e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 647 881 CE_Lyso_83 N_Lyso_115 1 4.201599e-03 2.182029e-05 ; 0.416141 2.022594e-01 7.061637e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 883 @@ -41034,23 +45863,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_83 CG_Lyso_118 1 1.035909e-02 1.151643e-04 ; 0.472425 2.329511e-01 1.274664e-01 8.370000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 647 907 CE_Lyso_83 CD1_Lyso_118 1 2.276470e-03 5.118842e-06 ; 0.361953 2.530999e-01 1.878359e-01 2.490000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 908 CE_Lyso_83 CD2_Lyso_118 1 2.276470e-03 5.118842e-06 ; 0.361953 2.530999e-01 1.878359e-01 2.490000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 647 909 - CE_Lyso_83 O_Lyso_118 1 0.000000e+00 2.129301e-06 ; 0.336785 -2.129301e-06 9.963925e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 647 911 - CE_Lyso_83 N_Lyso_119 1 0.000000e+00 3.870019e-06 ; 0.353978 -3.870019e-06 1.020302e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 647 912 - CE_Lyso_83 CB_Lyso_122 1 0.000000e+00 1.630089e-05 ; 0.399041 -1.630089e-05 9.999750e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 941 - CE_Lyso_83 CG_Lyso_122 1 0.000000e+00 1.574227e-05 ; 0.397883 -1.574227e-05 1.267062e-03 1.632500e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 647 942 - CE_Lyso_83 NE2_Lyso_122 1 0.000000e+00 6.685658e-06 ; 0.370478 -6.685658e-06 9.987700e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 647 945 - NZ_Lyso_83 C_Lyso_83 1 0.000000e+00 2.222798e-06 ; 0.337993 -2.222798e-06 4.571875e-04 3.325524e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 649 - NZ_Lyso_83 O_Lyso_83 1 0.000000e+00 7.478225e-07 ; 0.308662 -7.478225e-07 9.559375e-04 1.601234e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 650 - NZ_Lyso_83 CA_Lyso_86 1 0.000000e+00 2.241772e-05 ; 0.409779 -2.241772e-05 1.679750e-05 9.339562e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 669 - NZ_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.934382e-06 ; 0.371607 -6.934382e-06 1.014267e-03 5.055125e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 670 + NZ_Lyso_83 C_Lyso_83 1 0.000000e+00 1.767076e-06 ; 0.331592 -1.767076e-06 4.571875e-04 3.325524e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 649 + NZ_Lyso_83 O_Lyso_83 1 0.000000e+00 6.959839e-07 ; 0.306820 -6.959839e-07 9.559375e-04 1.601234e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 650 + NZ_Lyso_83 N_Lyso_84 1 0.000000e+00 8.616426e-07 ; 0.312328 -8.616426e-07 0.000000e+00 1.390264e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 651 + NZ_Lyso_83 CA_Lyso_84 1 0.000000e+00 7.934060e-06 ; 0.375801 -7.934060e-06 0.000000e+00 2.679050e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 652 + NZ_Lyso_83 CB_Lyso_84 1 0.000000e+00 3.377127e-06 ; 0.349982 -3.377127e-06 0.000000e+00 7.975182e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 653 + NZ_Lyso_83 CG_Lyso_84 1 0.000000e+00 1.279706e-05 ; 0.391074 -1.279706e-05 0.000000e+00 1.152347e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 654 + NZ_Lyso_83 CD1_Lyso_84 1 0.000000e+00 5.681978e-06 ; 0.365490 -5.681978e-06 0.000000e+00 5.431117e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 655 + NZ_Lyso_83 CD2_Lyso_84 1 0.000000e+00 5.681978e-06 ; 0.365490 -5.681978e-06 0.000000e+00 5.431117e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 656 + NZ_Lyso_83 C_Lyso_84 1 0.000000e+00 1.385614e-06 ; 0.324940 -1.385614e-06 0.000000e+00 1.523284e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 657 + NZ_Lyso_83 O_Lyso_84 1 0.000000e+00 1.812109e-06 ; 0.332289 -1.812109e-06 0.000000e+00 2.589297e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 658 + NZ_Lyso_83 N_Lyso_85 1 0.000000e+00 1.689854e-06 ; 0.330360 -1.689854e-06 0.000000e+00 3.180127e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 659 + NZ_Lyso_83 CA_Lyso_85 1 0.000000e+00 9.697795e-06 ; 0.382140 -9.697795e-06 0.000000e+00 2.035173e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 660 + NZ_Lyso_83 CB_Lyso_85 1 0.000000e+00 8.057794e-06 ; 0.376286 -8.057794e-06 0.000000e+00 1.636054e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 661 + NZ_Lyso_83 CG_Lyso_85 1 0.000000e+00 9.403313e-06 ; 0.381159 -9.403313e-06 0.000000e+00 1.921455e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 662 + NZ_Lyso_83 CD_Lyso_85 1 0.000000e+00 8.746653e-06 ; 0.378867 -8.746653e-06 0.000000e+00 2.215154e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 663 + NZ_Lyso_83 CE_Lyso_85 1 0.000000e+00 9.437603e-06 ; 0.381275 -9.437603e-06 0.000000e+00 2.295727e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 664 + NZ_Lyso_83 NZ_Lyso_85 1 0.000000e+00 4.391890e-06 ; 0.357729 -4.391890e-06 0.000000e+00 1.648247e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 648 665 + NZ_Lyso_83 C_Lyso_85 1 0.000000e+00 2.902477e-06 ; 0.345592 -2.902477e-06 0.000000e+00 3.107482e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 666 + NZ_Lyso_83 O_Lyso_85 1 0.000000e+00 9.839460e-07 ; 0.315802 -9.839460e-07 0.000000e+00 5.007997e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 667 + NZ_Lyso_83 CA_Lyso_86 1 0.000000e+00 1.354083e-05 ; 0.392920 -1.354083e-05 1.679750e-05 9.339562e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 669 + NZ_Lyso_83 CB_Lyso_86 1 0.000000e+00 6.635611e-06 ; 0.370246 -6.635611e-06 1.014267e-03 5.055125e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 670 NZ_Lyso_83 CG_Lyso_86 1 0.000000e+00 5.177638e-06 ; 0.362669 -5.177638e-06 1.520490e-03 1.027313e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 671 - NZ_Lyso_83 CA_Lyso_87 1 0.000000e+00 1.749128e-05 ; 0.401392 -1.749128e-05 3.558025e-04 3.307002e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 676 - NZ_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.334711e-05 ; 0.392448 -1.334711e-05 5.000600e-04 8.865157e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 677 - NZ_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.649897e-06 ; 0.381983 -9.649897e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 678 - NZ_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.649897e-06 ; 0.381983 -9.649897e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 679 - NZ_Lyso_83 CA_Lyso_109 1 0.000000e+00 1.402632e-05 ; 0.394075 -1.402632e-05 8.811925e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 846 - NZ_Lyso_83 CB_Lyso_109 1 0.000000e+00 1.736610e-05 ; 0.401152 -1.736610e-05 1.650700e-04 1.838750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 847 - NZ_Lyso_83 CG2_Lyso_109 1 0.000000e+00 5.001364e-06 ; 0.361624 -5.001364e-06 9.811825e-04 4.997000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 849 + NZ_Lyso_83 CD_Lyso_86 1 0.000000e+00 5.586048e-06 ; 0.364971 -5.586048e-06 0.000000e+00 1.359088e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 648 672 + NZ_Lyso_83 CA_Lyso_87 1 0.000000e+00 1.470239e-05 ; 0.395624 -1.470239e-05 3.558025e-04 3.307002e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 676 + NZ_Lyso_83 CB_Lyso_87 1 0.000000e+00 1.123688e-05 ; 0.386860 -1.123688e-05 5.000600e-04 8.865157e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 677 + NZ_Lyso_83 CG1_Lyso_87 1 0.000000e+00 9.561943e-06 ; 0.381691 -9.561943e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 678 + NZ_Lyso_83 CG2_Lyso_87 1 0.000000e+00 9.561943e-06 ; 0.381691 -9.561943e-06 1.275635e-03 1.011741e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 679 NZ_Lyso_83 CA_Lyso_112 1 4.517464e-03 2.045048e-05 ; 0.406726 2.494744e-01 1.751782e-01 4.497000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 864 NZ_Lyso_83 CB_Lyso_112 1 2.979835e-03 8.925550e-06 ; 0.379671 2.487078e-01 1.726131e-01 9.950250e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 865 NZ_Lyso_83 C_Lyso_112 1 1.381589e-03 1.940981e-06 ; 0.334663 2.458534e-01 1.633876e-01 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 648 866 @@ -41066,17 +45905,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_83 CB_Lyso_115 1 1.885368e-03 3.097317e-06 ; 0.343504 2.869108e-01 3.600267e-01 2.501750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 885 NZ_Lyso_83 OG1_Lyso_115 1 1.530023e-04 2.390806e-08 ; 0.232082 2.447889e-01 1.600749e-01 0.000000e+00 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 648 886 NZ_Lyso_83 CG2_Lyso_115 1 1.979296e-03 3.215661e-06 ; 0.342868 3.045728e-01 5.057500e-01 2.500000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 887 - NZ_Lyso_83 O_Lyso_115 1 0.000000e+00 9.465595e-07 ; 0.314784 -9.465595e-07 5.573325e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 648 889 - NZ_Lyso_83 CA_Lyso_118 1 0.000000e+00 2.079030e-05 ; 0.407213 -2.079030e-05 2.964000e-05 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 905 NZ_Lyso_83 CB_Lyso_118 1 1.937851e-03 1.221340e-05 ; 0.429786 7.686770e-02 6.324275e-03 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 906 NZ_Lyso_83 CG_Lyso_118 1 6.566440e-03 7.790334e-05 ; 0.477571 1.383706e-01 2.065327e-02 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 648 907 NZ_Lyso_83 CD1_Lyso_118 1 2.758517e-03 8.730480e-06 ; 0.383172 2.178980e-01 9.541072e-02 1.730000e-06 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 908 NZ_Lyso_83 CD2_Lyso_118 1 2.758517e-03 8.730480e-06 ; 0.383172 2.178980e-01 9.541072e-02 1.730000e-06 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 648 909 - NZ_Lyso_83 N_Lyso_119 1 0.000000e+00 2.540705e-06 ; 0.341780 -2.540705e-06 1.625750e-05 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 912 - NZ_Lyso_83 CB_Lyso_119 1 0.000000e+00 6.543524e-06 ; 0.369815 -6.543524e-06 1.156792e-03 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 914 - NZ_Lyso_83 NE_Lyso_119 1 0.000000e+00 1.573227e-06 ; 0.328397 -1.573227e-06 1.083035e-03 2.499000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 648 917 - NZ_Lyso_83 CB_Lyso_122 1 0.000000e+00 7.047767e-06 ; 0.372110 -7.047767e-06 6.869900e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 941 - NZ_Lyso_83 CG_Lyso_122 1 0.000000e+00 6.685089e-06 ; 0.370475 -6.685089e-06 9.993575e-04 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 648 942 C_Lyso_83 CG_Lyso_84 1 0.000000e+00 9.221000e-06 ; 0.380538 -9.221000e-06 9.999770e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 654 C_Lyso_83 CD1_Lyso_84 1 0.000000e+00 4.445361e-06 ; 0.358090 -4.445361e-06 1.893645e-01 4.422448e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 655 C_Lyso_83 CD2_Lyso_84 1 0.000000e+00 4.445361e-06 ; 0.358090 -4.445361e-06 1.893645e-01 4.422448e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 656 @@ -41085,13 +45917,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.249258e-05 ; 0.390290 -1.249258e-05 9.991230e-01 7.960471e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 660 C_Lyso_83 CB_Lyso_85 1 0.000000e+00 3.174905e-05 ; 0.421837 -3.174905e-05 9.153245e-02 1.973975e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 661 C_Lyso_83 CG_Lyso_85 1 0.000000e+00 5.482316e-06 ; 0.364402 -5.482316e-06 1.851502e-03 1.770090e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 662 + C_Lyso_83 CD_Lyso_85 1 0.000000e+00 3.567211e-06 ; 0.351583 -3.567211e-06 0.000000e+00 2.986926e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 663 + C_Lyso_83 CE_Lyso_85 1 0.000000e+00 3.228447e-06 ; 0.348671 -3.228447e-06 0.000000e+00 2.012553e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 664 + C_Lyso_83 NZ_Lyso_85 1 0.000000e+00 1.524586e-06 ; 0.327539 -1.524586e-06 0.000000e+00 1.698348e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 649 665 C_Lyso_83 C_Lyso_85 1 0.000000e+00 4.313903e-06 ; 0.357195 -4.313903e-06 5.737319e-02 3.732718e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 649 666 + C_Lyso_83 O_Lyso_85 1 0.000000e+00 5.201649e-07 ; 0.299464 -5.201649e-07 0.000000e+00 2.795124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 649 667 C_Lyso_83 N_Lyso_86 1 4.466870e-03 1.817224e-05 ; 0.399547 2.744973e-01 2.835278e-01 9.097150e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 649 668 C_Lyso_83 CA_Lyso_86 1 1.078163e-02 1.235135e-04 ; 0.474794 2.352851e-01 3.387671e-01 3.661260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 669 C_Lyso_83 CB_Lyso_86 1 6.726307e-03 4.370443e-05 ; 0.431975 2.588022e-01 2.096197e-01 5.327150e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 670 C_Lyso_83 CG_Lyso_86 1 4.029306e-03 1.261552e-05 ; 0.382483 3.217328e-01 9.104138e-01 1.864347e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 671 C_Lyso_83 CD_Lyso_86 1 1.664019e-03 2.869340e-06 ; 0.346288 2.412540e-01 9.996922e-01 9.631927e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 649 672 - C_Lyso_83 C_Lyso_86 1 0.000000e+00 2.918521e-06 ; 0.345751 -2.918521e-06 6.438475e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 649 673 C_Lyso_83 N_Lyso_87 1 3.010953e-03 1.296175e-05 ; 0.403329 1.748576e-01 4.167822e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 649 675 C_Lyso_83 CA_Lyso_87 1 1.090040e-02 1.451494e-04 ; 0.486850 2.046491e-01 7.393949e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 676 C_Lyso_83 CB_Lyso_87 1 1.333101e-02 1.390736e-04 ; 0.467445 3.194635e-01 6.735615e-01 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 677 @@ -41099,7 +45934,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_83 CG2_Lyso_87 1 6.567851e-03 3.267959e-05 ; 0.413183 3.299970e-01 8.249071e-01 8.075250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 679 C_Lyso_83 CA_Lyso_112 1 1.219424e-02 1.601146e-04 ; 0.485713 2.321765e-01 1.255804e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 864 C_Lyso_83 CB_Lyso_112 1 6.727299e-03 5.039886e-05 ; 0.442347 2.244919e-01 1.083184e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 865 - C_Lyso_83 OG1_Lyso_115 1 0.000000e+00 1.565088e-06 ; 0.328255 -1.565088e-06 1.275925e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 649 886 C_Lyso_83 CG2_Lyso_115 1 1.075728e-03 3.203274e-06 ; 0.379299 9.031304e-02 8.191682e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 649 887 C_Lyso_83 CB_Lyso_118 1 4.747334e-03 4.767833e-05 ; 0.464492 1.181731e-01 1.400228e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 649 906 C_Lyso_83 CG_Lyso_118 1 1.199711e-02 1.427229e-04 ; 0.477789 2.521158e-01 1.843121e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 649 907 @@ -41114,6 +45948,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 O_Lyso_84 1 0.000000e+00 8.151533e-06 ; 0.376649 -8.151533e-06 9.999428e-01 9.005088e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 658 O_Lyso_83 N_Lyso_85 1 0.000000e+00 4.890325e-06 ; 0.360948 -4.890325e-06 7.702246e-01 6.696884e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 659 O_Lyso_83 CA_Lyso_85 1 0.000000e+00 1.500284e-05 ; 0.396291 -1.500284e-05 4.717872e-01 5.206995e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 660 + O_Lyso_83 CB_Lyso_85 1 0.000000e+00 2.419708e-06 ; 0.340393 -2.419708e-06 0.000000e+00 2.085925e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 661 + O_Lyso_83 CG_Lyso_85 1 0.000000e+00 4.062880e-06 ; 0.355415 -4.062880e-06 0.000000e+00 2.144169e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 662 + O_Lyso_83 CD_Lyso_85 1 0.000000e+00 2.996340e-06 ; 0.346510 -2.996340e-06 0.000000e+00 6.872957e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 663 + O_Lyso_83 CE_Lyso_85 1 0.000000e+00 2.267648e-06 ; 0.338557 -2.267648e-06 0.000000e+00 4.964543e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 664 + O_Lyso_83 NZ_Lyso_85 1 0.000000e+00 3.389431e-06 ; 0.350088 -3.389431e-06 0.000000e+00 3.507509e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 650 665 O_Lyso_83 C_Lyso_85 1 0.000000e+00 2.388703e-06 ; 0.340027 -2.388703e-06 4.310693e-02 2.530670e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 650 666 O_Lyso_83 O_Lyso_85 1 0.000000e+00 5.611931e-06 ; 0.365112 -5.611931e-06 4.795872e-03 9.732309e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 667 O_Lyso_83 N_Lyso_86 1 1.278296e-03 1.788565e-06 ; 0.334435 2.284012e-01 2.512496e-01 3.100007e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 668 @@ -41122,7 +45961,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 CG_Lyso_86 1 1.313828e-03 1.555534e-06 ; 0.325255 2.774198e-01 8.019621e-01 3.852692e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 650 671 O_Lyso_83 CD_Lyso_86 1 9.475788e-04 9.846957e-07 ; 0.318259 2.279652e-01 9.390751e-01 1.168426e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 650 672 O_Lyso_83 C_Lyso_86 1 1.905936e-03 4.950258e-06 ; 0.370755 1.834547e-01 4.917625e-02 1.750000e-08 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 650 673 - O_Lyso_83 O_Lyso_86 1 0.000000e+00 3.107498e-06 ; 0.347564 -3.107498e-06 1.139770e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 674 + O_Lyso_83 O_Lyso_86 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 674 O_Lyso_83 N_Lyso_87 1 1.151714e-03 1.171839e-06 ; 0.317142 2.829834e-01 3.338210e-01 1.575500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 675 O_Lyso_83 CA_Lyso_87 1 6.342069e-03 3.324608e-05 ; 0.416791 3.024554e-01 4.855580e-01 2.497750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 676 O_Lyso_83 CB_Lyso_87 1 3.586370e-03 9.542182e-06 ; 0.372248 3.369787e-01 9.435191e-01 3.583000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 677 @@ -41162,28 +46001,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_83 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 855 O_Lyso_83 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 862 O_Lyso_83 CA_Lyso_112 1 2.631037e-03 2.046093e-05 ; 0.445109 8.458015e-02 7.336070e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 864 - O_Lyso_83 O_Lyso_112 1 0.000000e+00 3.078222e-06 ; 0.347290 -3.078222e-06 1.214912e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 867 + O_Lyso_83 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 867 O_Lyso_83 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 871 O_Lyso_83 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 882 - O_Lyso_83 CB_Lyso_115 1 0.000000e+00 4.343839e-06 ; 0.357401 -4.343839e-06 1.067620e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 885 O_Lyso_83 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 889 O_Lyso_83 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 894 O_Lyso_83 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 897 O_Lyso_83 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 903 - O_Lyso_83 CA_Lyso_118 1 0.000000e+00 4.745160e-06 ; 0.360043 -4.745160e-06 5.673825e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 905 O_Lyso_83 CB_Lyso_118 1 3.590411e-03 1.399459e-05 ; 0.396707 2.302864e-01 1.210950e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 906 O_Lyso_83 CG_Lyso_118 1 5.084982e-03 2.343937e-05 ; 0.407952 2.757865e-01 2.906495e-01 7.875000e-07 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 650 907 O_Lyso_83 CD1_Lyso_118 1 1.569880e-03 2.540579e-06 ; 0.342645 2.425158e-01 1.532243e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 650 908 O_Lyso_83 CD2_Lyso_118 1 1.569880e-03 2.540579e-06 ; 0.342645 2.425158e-01 1.532243e-01 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 650 909 O_Lyso_83 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 911 - O_Lyso_83 CG_Lyso_119 1 0.000000e+00 3.578670e-06 ; 0.351677 -3.578670e-06 9.022500e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 650 915 - O_Lyso_83 NH1_Lyso_119 1 0.000000e+00 4.969652e-07 ; 0.298328 -4.969652e-07 1.142417e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 919 - O_Lyso_83 NH2_Lyso_119 1 0.000000e+00 4.969652e-07 ; 0.298328 -4.969652e-07 1.142417e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 650 920 O_Lyso_83 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 922 O_Lyso_83 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 930 O_Lyso_83 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 938 O_Lyso_83 OE1_Lyso_122 1 4.275339e-03 1.894495e-05 ; 0.405279 2.412057e-01 1.494098e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 650 944 - O_Lyso_83 NE2_Lyso_122 1 0.000000e+00 9.834403e-07 ; 0.315788 -9.834403e-07 4.162300e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 650 945 O_Lyso_83 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 947 O_Lyso_83 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 953 O_Lyso_83 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 650 956 @@ -41242,26 +46075,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_84 CA_Lyso_85 1 0.000000e+00 4.300985e-06 ; 0.357106 -4.300985e-06 9.999998e-01 9.999430e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 660 N_Lyso_84 CB_Lyso_85 1 0.000000e+00 4.831810e-06 ; 0.360586 -4.831810e-06 6.510834e-01 2.015990e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 661 N_Lyso_84 CG_Lyso_85 1 0.000000e+00 2.095006e-06 ; 0.336330 -2.095006e-06 4.962477e-03 1.089140e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 662 + N_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.325887e-06 ; 0.357278 -4.325887e-06 0.000000e+00 4.580225e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 663 + N_Lyso_84 CE_Lyso_85 1 0.000000e+00 3.750111e-06 ; 0.353051 -3.750111e-06 0.000000e+00 1.643802e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 651 664 + N_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.635712e-06 ; 0.329465 -1.635712e-06 0.000000e+00 2.514168e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 651 665 N_Lyso_84 C_Lyso_85 1 0.000000e+00 2.601676e-06 ; 0.342456 -2.601676e-06 4.250716e-02 4.557024e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 651 666 + N_Lyso_84 O_Lyso_85 1 0.000000e+00 2.421281e-07 ; 0.280977 -2.421281e-07 0.000000e+00 1.864971e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 651 667 N_Lyso_84 N_Lyso_86 1 2.604535e-03 9.754171e-06 ; 0.394073 1.738641e-01 4.088908e-02 2.975000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 651 668 N_Lyso_84 CA_Lyso_86 1 5.468599e-03 6.280601e-05 ; 0.474993 1.190395e-01 1.423767e-02 1.440925e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 669 - N_Lyso_84 CB_Lyso_86 1 0.000000e+00 3.304116e-06 ; 0.349345 -3.304116e-06 1.247122e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 670 N_Lyso_84 CG_Lyso_86 1 6.201766e-03 3.448642e-05 ; 0.420910 2.788192e-01 3.081158e-01 1.128775e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 671 N_Lyso_84 CD_Lyso_86 1 2.738984e-03 6.353457e-06 ; 0.363834 2.951949e-01 9.974336e-01 3.403675e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 651 672 - N_Lyso_84 N_Lyso_87 1 0.000000e+00 1.561108e-06 ; 0.328186 -1.561108e-06 8.557500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 651 675 - N_Lyso_84 CA_Lyso_87 1 0.000000e+00 7.592343e-06 ; 0.374425 -7.592343e-06 1.419457e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 676 N_Lyso_84 CB_Lyso_87 1 1.005702e-02 9.965783e-05 ; 0.463454 2.537272e-01 1.901169e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 677 N_Lyso_84 CG1_Lyso_87 1 2.962577e-03 1.528670e-05 ; 0.415694 1.435376e-01 2.281230e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 678 N_Lyso_84 CG2_Lyso_87 1 2.962577e-03 1.528670e-05 ; 0.415694 1.435376e-01 2.281230e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 679 N_Lyso_84 CA_Lyso_112 1 7.046553e-03 7.392323e-05 ; 0.467880 1.679239e-01 3.647245e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 864 N_Lyso_84 CB_Lyso_112 1 4.323791e-03 2.313507e-05 ; 0.418216 2.020220e-01 7.029450e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 865 - N_Lyso_84 CB_Lyso_115 1 0.000000e+00 8.304910e-06 ; 0.377234 -8.304910e-06 7.670775e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 651 885 - N_Lyso_84 OG1_Lyso_115 1 0.000000e+00 7.828035e-07 ; 0.309840 -7.828035e-07 4.405725e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 651 886 N_Lyso_84 CD1_Lyso_118 1 2.131142e-03 8.899102e-06 ; 0.401288 1.275905e-01 1.678418e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 908 N_Lyso_84 CD2_Lyso_118 1 2.131142e-03 8.899102e-06 ; 0.401288 1.275905e-01 1.678418e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 651 909 CA_Lyso_84 CB_Lyso_85 1 0.000000e+00 5.440864e-05 ; 0.441204 -5.440864e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 661 CA_Lyso_84 CG_Lyso_85 1 0.000000e+00 2.964315e-04 ; 0.508152 -2.964315e-04 8.611835e-02 8.828626e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 662 - CA_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.421362e-05 ; 0.424473 -3.421362e-05 5.095825e-04 2.914877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 663 + CA_Lyso_84 CD_Lyso_85 1 0.000000e+00 2.915931e-05 ; 0.418856 -2.915931e-05 5.095825e-04 2.914877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 663 + CA_Lyso_84 CE_Lyso_85 1 0.000000e+00 2.172765e-05 ; 0.408712 -2.172765e-05 0.000000e+00 7.501926e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 664 + CA_Lyso_84 NZ_Lyso_85 1 0.000000e+00 8.176064e-06 ; 0.376743 -8.176064e-06 0.000000e+00 3.403822e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 652 665 CA_Lyso_84 C_Lyso_85 1 0.000000e+00 9.912556e-06 ; 0.382838 -9.912556e-06 9.999916e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 652 666 CA_Lyso_84 O_Lyso_85 1 0.000000e+00 3.881140e-05 ; 0.428957 -3.881140e-05 1.925633e-01 8.268262e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 652 667 CA_Lyso_84 N_Lyso_86 1 0.000000e+00 1.807388e-06 ; 0.332216 -1.807388e-06 9.999861e-01 3.238551e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 652 668 @@ -41279,11 +46113,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_84 N_Lyso_88 1 1.239028e-02 1.161472e-04 ; 0.459185 3.304408e-01 8.319818e-01 2.414250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 652 682 CA_Lyso_84 CA_Lyso_88 1 3.435558e-02 8.746545e-04 ; 0.542384 3.373634e-01 9.505313e-01 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 683 CA_Lyso_84 CB_Lyso_88 1 1.943939e-02 2.788976e-04 ; 0.492940 3.387352e-01 9.759549e-01 3.026750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 684 - CA_Lyso_84 CA_Lyso_108 1 0.000000e+00 7.761688e-05 ; 0.454461 -7.761688e-05 4.323800e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 837 - CA_Lyso_84 CB_Lyso_108 1 0.000000e+00 3.837123e-05 ; 0.428549 -3.837123e-05 3.740700e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 652 838 - CA_Lyso_84 CB_Lyso_111 1 0.000000e+00 8.130525e-05 ; 0.456222 -8.130525e-05 2.992275e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 858 - CA_Lyso_84 CG1_Lyso_111 1 0.000000e+00 2.706793e-05 ; 0.416266 -2.706793e-05 5.754850e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 859 - CA_Lyso_84 CG2_Lyso_111 1 0.000000e+00 2.706793e-05 ; 0.416266 -2.706793e-05 5.754850e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 860 CA_Lyso_84 CA_Lyso_112 1 3.072442e-02 7.868771e-04 ; 0.542922 2.999166e-01 4.624069e-01 2.499000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 652 864 CA_Lyso_84 CB_Lyso_112 1 1.564022e-02 2.245539e-04 ; 0.492999 2.723360e-01 2.719779e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 865 CA_Lyso_84 CG2_Lyso_115 1 3.444395e-03 3.118722e-05 ; 0.456538 9.510190e-02 8.982422e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 652 887 @@ -41294,38 +46123,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_84 CA_Lyso_85 1 0.000000e+00 2.879701e-05 ; 0.418420 -2.879701e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 660 CB_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.570527e-05 ; 0.414478 -2.570527e-05 8.246769e-01 5.288926e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 661 CB_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.328513e-05 ; 0.392296 -1.328513e-05 3.243912e-03 1.616559e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 662 + CB_Lyso_84 CD_Lyso_85 1 0.000000e+00 9.413930e-06 ; 0.381195 -9.413930e-06 0.000000e+00 3.164245e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 663 + CB_Lyso_84 CE_Lyso_85 1 0.000000e+00 8.459410e-06 ; 0.377814 -8.459410e-06 0.000000e+00 1.653437e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 664 + CB_Lyso_84 NZ_Lyso_85 1 0.000000e+00 6.732855e-06 ; 0.370695 -6.732855e-06 0.000000e+00 1.082297e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 653 665 CB_Lyso_84 C_Lyso_85 1 0.000000e+00 7.972702e-05 ; 0.455478 -7.972702e-05 4.701510e-02 5.639074e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 666 + CB_Lyso_84 O_Lyso_85 1 0.000000e+00 1.933498e-06 ; 0.334089 -1.933498e-06 0.000000e+00 2.568972e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 653 667 + CB_Lyso_84 N_Lyso_86 1 0.000000e+00 1.307460e-06 ; 0.323372 -1.307460e-06 0.000000e+00 1.010803e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 668 + CB_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.828268e-05 ; 0.402875 -1.828268e-05 0.000000e+00 4.297920e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 669 + CB_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.482139e-06 ; 0.364401 -5.482139e-06 0.000000e+00 1.103956e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 653 671 CB_Lyso_84 CD_Lyso_86 1 0.000000e+00 4.050843e-05 ; 0.430489 -4.050843e-05 1.740283e-01 1.223138e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 653 672 CB_Lyso_84 CA_Lyso_87 1 1.970347e-02 4.356813e-04 ; 0.529791 2.227699e-01 1.047880e-01 5.000000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 676 CB_Lyso_84 CB_Lyso_87 1 1.893185e-02 2.708511e-04 ; 0.492708 3.308229e-01 8.381215e-01 1.742750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 677 CB_Lyso_84 CG1_Lyso_87 1 4.583696e-03 2.787405e-05 ; 0.427232 1.884393e-01 5.412672e-02 5.892100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 678 CB_Lyso_84 CG2_Lyso_87 1 4.583696e-03 2.787405e-05 ; 0.427232 1.884393e-01 5.412672e-02 5.892100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 679 - CB_Lyso_84 N_Lyso_88 1 0.000000e+00 6.971538e-06 ; 0.371773 -6.971538e-06 4.087500e-06 1.572000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 682 CB_Lyso_84 CA_Lyso_88 1 1.553642e-02 3.654704e-04 ; 0.535283 1.651162e-01 3.455418e-02 1.943750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 683 CB_Lyso_84 CB_Lyso_88 1 1.635658e-02 2.205055e-04 ; 0.487852 3.033233e-01 4.937347e-01 4.395500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 684 - CB_Lyso_84 CG_Lyso_88 1 0.000000e+00 8.398863e-06 ; 0.377588 -8.398863e-06 1.707375e-04 5.307500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 685 - CB_Lyso_84 CD1_Lyso_88 1 0.000000e+00 7.766898e-06 ; 0.375135 -7.766898e-06 3.279625e-04 3.070250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 686 - CB_Lyso_84 CD2_Lyso_88 1 0.000000e+00 7.766898e-06 ; 0.375135 -7.766898e-06 3.279625e-04 3.070250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 687 - CB_Lyso_84 CB_Lyso_103 1 0.000000e+00 5.645223e-05 ; 0.442561 -5.645223e-05 9.080000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 799 CB_Lyso_84 CG1_Lyso_103 1 7.489620e-03 1.050780e-04 ; 0.491106 1.334589e-01 1.879066e-02 8.267500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 800 CB_Lyso_84 CG2_Lyso_103 1 7.489620e-03 1.050780e-04 ; 0.491106 1.334589e-01 1.879066e-02 8.267500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 801 CB_Lyso_84 CA_Lyso_108 1 1.781228e-02 3.587729e-04 ; 0.521615 2.210849e-01 1.014449e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 837 CB_Lyso_84 CB_Lyso_108 1 1.040023e-02 1.292505e-04 ; 0.481280 2.092155e-01 8.073049e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 838 CB_Lyso_84 CG_Lyso_108 1 1.229233e-02 1.778132e-04 ; 0.493615 2.124441e-01 8.590516e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 653 839 - CB_Lyso_84 CD_Lyso_108 1 0.000000e+00 6.997662e-06 ; 0.371888 -6.997662e-06 7.259350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 840 - CB_Lyso_84 OE1_Lyso_108 1 0.000000e+00 2.762588e-06 ; 0.344173 -2.762588e-06 1.546000e-05 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 653 841 - CB_Lyso_84 OE2_Lyso_108 1 0.000000e+00 2.762588e-06 ; 0.344173 -2.762588e-06 1.546000e-05 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 653 842 CB_Lyso_84 O_Lyso_108 1 1.768636e-03 8.516158e-06 ; 0.410930 9.182761e-02 8.433935e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 653 844 - CB_Lyso_84 CA_Lyso_111 1 0.000000e+00 4.198968e-05 ; 0.431779 -4.198968e-05 1.777375e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 857 CB_Lyso_84 CB_Lyso_111 1 1.787657e-02 3.955163e-04 ; 0.529842 2.019965e-01 7.026004e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 858 CB_Lyso_84 CG1_Lyso_111 1 5.398456e-03 6.351076e-05 ; 0.476903 1.147180e-01 1.310162e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 859 CB_Lyso_84 CG2_Lyso_111 1 5.398456e-03 6.351076e-05 ; 0.476903 1.147180e-01 1.310162e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 860 - CB_Lyso_84 C_Lyso_111 1 0.000000e+00 1.137356e-05 ; 0.387250 -1.137356e-05 7.905000e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 861 CB_Lyso_84 N_Lyso_112 1 2.034086e-03 1.321393e-05 ; 0.431960 7.827924e-02 6.498407e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 653 863 CB_Lyso_84 CA_Lyso_112 1 1.873992e-02 2.923638e-04 ; 0.499873 3.002976e-01 4.658094e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 864 CB_Lyso_84 CB_Lyso_112 1 8.357727e-03 6.222336e-05 ; 0.441887 2.806486e-01 3.191552e-01 1.500000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 865 - CB_Lyso_84 C_Lyso_112 1 0.000000e+00 1.060668e-05 ; 0.385004 -1.060668e-05 1.745500e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 653 866 - CB_Lyso_84 CA_Lyso_115 1 0.000000e+00 3.363054e-05 ; 0.423865 -3.363054e-05 9.916500e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 884 CB_Lyso_84 CG_Lyso_118 1 1.435520e-02 3.002758e-04 ; 0.524910 1.715688e-01 3.912235e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 653 907 CB_Lyso_84 CD1_Lyso_118 1 9.760034e-03 1.000239e-04 ; 0.466060 2.380886e-01 1.407115e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 908 CB_Lyso_84 CD2_Lyso_118 1 9.760034e-03 1.000239e-04 ; 0.466060 2.380886e-01 1.407115e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 653 909 @@ -41333,13 +46157,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 N_Lyso_85 1 0.000000e+00 8.267282e-05 ; 0.456857 -8.267282e-05 9.999996e-01 9.999893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 659 CG_Lyso_84 CA_Lyso_85 1 0.000000e+00 3.339281e-04 ; 0.513221 -3.339281e-04 9.978147e-01 9.925074e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 660 CG_Lyso_84 CB_Lyso_85 1 0.000000e+00 2.261980e-05 ; 0.410085 -2.261980e-05 5.095712e-03 2.212829e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 661 - CG_Lyso_84 CG_Lyso_85 1 0.000000e+00 5.213378e-05 ; 0.439636 -5.213378e-05 1.665250e-05 9.952570e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 662 - CG_Lyso_84 C_Lyso_85 1 0.000000e+00 1.831008e-05 ; 0.402925 -1.831008e-05 1.398625e-04 2.483466e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 666 + CG_Lyso_84 CG_Lyso_85 1 0.000000e+00 3.044431e-05 ; 0.420364 -3.044431e-05 1.665250e-05 9.952570e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 662 + CG_Lyso_84 CD_Lyso_85 1 0.000000e+00 1.865632e-05 ; 0.403554 -1.865632e-05 0.000000e+00 2.277115e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 663 + CG_Lyso_84 CE_Lyso_85 1 0.000000e+00 1.866480e-05 ; 0.403570 -1.866480e-05 0.000000e+00 1.648582e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 664 + CG_Lyso_84 NZ_Lyso_85 1 0.000000e+00 8.812037e-06 ; 0.379102 -8.812037e-06 0.000000e+00 1.029956e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 654 665 + CG_Lyso_84 C_Lyso_85 1 0.000000e+00 1.365718e-05 ; 0.393200 -1.365718e-05 1.398625e-04 2.483466e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 666 + CG_Lyso_84 O_Lyso_85 1 0.000000e+00 6.098793e-06 ; 0.367652 -6.098793e-06 0.000000e+00 1.865895e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 667 + CG_Lyso_84 N_Lyso_86 1 0.000000e+00 4.712616e-06 ; 0.359836 -4.712616e-06 0.000000e+00 4.909735e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 668 + CG_Lyso_84 CA_Lyso_86 1 0.000000e+00 5.062140e-05 ; 0.438559 -5.062140e-05 0.000000e+00 1.127976e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 669 + CG_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.016968e-05 ; 0.383656 -1.016968e-05 0.000000e+00 8.963357e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 670 + CG_Lyso_84 CG_Lyso_86 1 0.000000e+00 1.715941e-05 ; 0.400752 -1.715941e-05 0.000000e+00 2.825942e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 671 + CG_Lyso_84 CD_Lyso_86 1 0.000000e+00 2.553327e-05 ; 0.414247 -2.553327e-05 0.000000e+00 1.004078e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 654 672 CG_Lyso_84 CA_Lyso_87 1 2.336126e-02 6.734378e-04 ; 0.553733 2.025979e-01 7.107788e-02 5.353125e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 676 CG_Lyso_84 CB_Lyso_87 1 2.125368e-02 4.037596e-04 ; 0.516553 2.796955e-01 6.310845e-01 2.901885e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 677 CG_Lyso_84 CG1_Lyso_87 1 5.715763e-03 5.453495e-05 ; 0.460539 1.497661e-01 8.396430e-02 4.704395e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 678 CG_Lyso_84 CG2_Lyso_87 1 5.715763e-03 5.453495e-05 ; 0.460539 1.497661e-01 8.396430e-02 4.704395e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 679 - CG_Lyso_84 C_Lyso_87 1 0.000000e+00 1.672190e-05 ; 0.399890 -1.672190e-05 2.289125e-04 7.100000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 680 CG_Lyso_84 N_Lyso_88 1 5.370774e-03 5.720732e-05 ; 0.469068 1.260556e-01 1.629569e-02 2.482500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 682 CG_Lyso_84 CA_Lyso_88 1 1.765708e-02 4.042737e-04 ; 0.532876 1.927979e-01 5.886219e-02 7.391750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 683 CG_Lyso_84 CB_Lyso_88 1 8.710229e-03 9.151005e-05 ; 0.467994 2.072671e-01 7.775974e-02 1.361825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 684 @@ -41355,7 +46187,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 CD_Lyso_108 1 9.355578e-03 1.238390e-04 ; 0.486367 1.766947e-01 4.317800e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 840 CG_Lyso_84 C_Lyso_108 1 1.172284e-02 1.102967e-04 ; 0.459468 3.114894e-01 5.777470e-01 2.476250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 843 CG_Lyso_84 O_Lyso_108 1 4.474620e-03 1.526879e-05 ; 0.388009 3.278292e-01 7.912053e-01 2.501000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 844 - CG_Lyso_84 N_Lyso_109 1 0.000000e+00 1.072884e-05 ; 0.385371 -1.072884e-05 9.454250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 845 CG_Lyso_84 CA_Lyso_109 1 2.323329e-02 7.695507e-04 ; 0.566702 1.753575e-01 4.208109e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 846 CG_Lyso_84 CA_Lyso_111 1 2.670348e-02 5.350537e-04 ; 0.521161 3.331796e-01 8.770050e-01 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 857 CG_Lyso_84 CB_Lyso_111 1 1.326586e-02 1.297301e-04 ; 0.462435 3.391329e-01 9.834526e-01 4.202000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 858 @@ -41367,15 +46198,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_84 CA_Lyso_112 1 6.187581e-03 2.821674e-05 ; 0.407222 3.392149e-01 9.850054e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 864 CG_Lyso_84 CB_Lyso_112 1 4.275333e-03 1.353542e-05 ; 0.383192 3.376044e-01 9.549494e-01 7.503500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 865 CG_Lyso_84 C_Lyso_112 1 1.065020e-02 1.481548e-04 ; 0.490410 1.913992e-01 5.729904e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 866 - CG_Lyso_84 O_Lyso_112 1 0.000000e+00 5.009755e-06 ; 0.361675 -5.009755e-06 3.739975e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 654 867 - CG_Lyso_84 CA_Lyso_114 1 0.000000e+00 1.113636e-04 ; 0.468341 -1.113636e-04 1.490000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 873 - CG_Lyso_84 C_Lyso_114 1 0.000000e+00 2.134581e-05 ; 0.408109 -2.134581e-05 2.254500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 881 - CG_Lyso_84 N_Lyso_115 1 0.000000e+00 8.051357e-06 ; 0.376261 -8.051357e-06 9.548750e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 654 883 CG_Lyso_84 CA_Lyso_115 1 5.181705e-03 4.707225e-05 ; 0.456789 1.426003e-01 2.240456e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 884 CG_Lyso_84 CB_Lyso_115 1 3.351408e-03 1.976478e-05 ; 0.425054 1.420701e-01 2.217711e-02 8.052500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 885 CG_Lyso_84 OG1_Lyso_115 1 6.635395e-04 8.523629e-07 ; 0.329706 1.291365e-01 1.729098e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 654 886 CG_Lyso_84 CG2_Lyso_115 1 2.099981e-03 7.590429e-06 ; 0.391750 1.452460e-01 2.357472e-02 2.195000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 887 - CG_Lyso_84 C_Lyso_115 1 0.000000e+00 1.475622e-05 ; 0.395744 -1.475622e-05 6.131875e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 654 888 CG_Lyso_84 CB_Lyso_118 1 8.986124e-03 1.229557e-04 ; 0.489061 1.641860e-01 3.394122e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 654 906 CG_Lyso_84 CG_Lyso_118 1 2.596211e-02 5.045053e-04 ; 0.518507 3.340059e-01 8.910607e-01 2.511250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 654 907 CG_Lyso_84 CD1_Lyso_118 1 8.767890e-03 5.701271e-05 ; 0.432029 3.370998e-01 9.457218e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 654 908 @@ -41384,15 +46210,25 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 O_Lyso_84 1 0.000000e+00 2.389744e-06 ; 0.340039 -2.389744e-06 7.245759e-02 1.742356e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 658 CD1_Lyso_84 N_Lyso_85 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 2.659904e-02 3.226615e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 659 CD1_Lyso_84 CA_Lyso_85 1 0.000000e+00 1.892785e-05 ; 0.404041 -1.892785e-05 4.152857e-03 2.924793e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 660 + CD1_Lyso_84 CB_Lyso_85 1 0.000000e+00 6.278897e-06 ; 0.368545 -6.278897e-06 0.000000e+00 2.289683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 661 + CD1_Lyso_84 CG_Lyso_85 1 0.000000e+00 7.666803e-06 ; 0.374729 -7.666803e-06 0.000000e+00 3.035212e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 662 + CD1_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.900929e-06 ; 0.361013 -4.900929e-06 0.000000e+00 8.632642e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 663 + CD1_Lyso_84 CE_Lyso_85 1 0.000000e+00 7.690531e-06 ; 0.374826 -7.690531e-06 0.000000e+00 9.086225e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 664 + CD1_Lyso_84 NZ_Lyso_85 1 0.000000e+00 5.664426e-06 ; 0.365395 -5.664426e-06 0.000000e+00 5.300680e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 655 665 + CD1_Lyso_84 C_Lyso_85 1 0.000000e+00 3.461688e-06 ; 0.350704 -3.461688e-06 0.000000e+00 2.882214e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 666 + CD1_Lyso_84 O_Lyso_85 1 0.000000e+00 2.848015e-06 ; 0.345047 -2.848015e-06 0.000000e+00 7.031066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 667 + CD1_Lyso_84 N_Lyso_86 1 0.000000e+00 9.450729e-07 ; 0.314743 -9.450729e-07 0.000000e+00 6.335042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 668 + CD1_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.248332e-05 ; 0.390266 -1.248332e-05 0.000000e+00 1.738020e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 669 + CD1_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.037592e-05 ; 0.384299 -1.037592e-05 0.000000e+00 1.688300e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 670 + CD1_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.027382e-06 ; 0.361781 -5.027382e-06 0.000000e+00 8.339635e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 671 + CD1_Lyso_84 CD_Lyso_86 1 0.000000e+00 7.324053e-06 ; 0.373304 -7.324053e-06 0.000000e+00 1.952149e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 655 672 CD1_Lyso_84 CA_Lyso_87 1 1.118532e-02 1.673224e-04 ; 0.496384 1.869316e-01 5.257888e-02 1.741700e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 676 CD1_Lyso_84 CB_Lyso_87 1 3.225780e-03 1.261219e-05 ; 0.396911 2.062619e-01 7.627012e-02 1.162632e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 677 CD1_Lyso_84 CG1_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 678 CD1_Lyso_84 CG2_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 679 - CD1_Lyso_84 C_Lyso_87 1 0.000000e+00 5.483286e-06 ; 0.364407 -5.483286e-06 5.051425e-04 2.446000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 680 CD1_Lyso_84 N_Lyso_88 1 1.566815e-03 8.315765e-06 ; 0.417652 7.380286e-02 5.962082e-03 2.496750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 682 CD1_Lyso_84 CA_Lyso_88 1 5.099851e-03 6.566537e-05 ; 0.484131 9.901901e-02 9.685647e-03 7.525250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 683 CD1_Lyso_84 CB_Lyso_88 1 4.674634e-03 3.569578e-05 ; 0.443757 1.530447e-01 2.739176e-02 1.180575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 684 - CD1_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.295841e-06 ; 0.363352 -5.295841e-06 6.547975e-04 8.433750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 685 CD1_Lyso_84 CB_Lyso_99 1 3.117460e-03 2.296995e-05 ; 0.441123 1.057747e-01 1.103026e-02 1.000225e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 770 CD1_Lyso_84 CA_Lyso_103 1 1.083203e-02 2.197316e-04 ; 0.522232 1.334957e-01 1.880395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 798 CD1_Lyso_84 CB_Lyso_103 1 1.432102e-02 1.716980e-04 ; 0.478408 2.986224e-01 4.510332e-01 4.999250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 799 @@ -41409,7 +46245,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 O_Lyso_108 1 1.340460e-03 1.349192e-06 ; 0.316570 3.329462e-01 8.730748e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 844 CD1_Lyso_84 N_Lyso_109 1 2.003837e-03 1.414280e-05 ; 0.437971 7.097892e-02 5.646747e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 845 CD1_Lyso_84 CA_Lyso_109 1 1.549260e-02 2.965365e-04 ; 0.517201 2.023533e-01 7.074411e-02 8.125000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 846 - CD1_Lyso_84 N_Lyso_111 1 0.000000e+00 3.117923e-06 ; 0.347661 -3.117923e-06 5.890800e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 856 CD1_Lyso_84 CA_Lyso_111 1 1.158080e-02 1.002879e-04 ; 0.453160 3.343248e-01 8.965455e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 857 CD1_Lyso_84 CB_Lyso_111 1 4.592921e-03 1.556891e-05 ; 0.387580 3.387349e-01 9.759493e-01 5.907000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 858 CD1_Lyso_84 CG1_Lyso_111 1 2.152490e-03 3.451979e-06 ; 0.342127 3.355476e-01 9.178920e-01 6.308500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 859 @@ -41420,9 +46255,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 CA_Lyso_112 1 2.917242e-03 6.297549e-06 ; 0.359501 3.378417e-01 9.593193e-01 6.360500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 864 CD1_Lyso_84 CB_Lyso_112 1 3.467930e-03 9.009798e-06 ; 0.370772 3.337072e-01 8.859547e-01 9.840750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 865 CD1_Lyso_84 C_Lyso_112 1 2.720835e-03 2.006262e-05 ; 0.441178 9.224797e-02 8.502432e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 866 - CD1_Lyso_84 CA_Lyso_114 1 0.000000e+00 2.757756e-05 ; 0.416914 -2.757756e-05 5.000725e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 873 - CD1_Lyso_84 C_Lyso_114 1 0.000000e+00 5.304581e-06 ; 0.363402 -5.304581e-06 6.469225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 655 881 - CD1_Lyso_84 O_Lyso_114 1 0.000000e+00 3.178225e-06 ; 0.348216 -3.178225e-06 9.900000e-07 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 655 882 CD1_Lyso_84 N_Lyso_115 1 1.227609e-03 5.057194e-06 ; 0.400382 7.449900e-02 6.042485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 883 CD1_Lyso_84 CA_Lyso_115 1 1.464861e-03 3.589666e-06 ; 0.367178 1.494441e-01 2.555818e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 884 CD1_Lyso_84 CB_Lyso_115 1 1.722278e-03 5.028553e-06 ; 0.378056 1.474699e-01 2.460546e-02 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 885 @@ -41434,23 +46266,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_84 CB_Lyso_118 1 5.233788e-03 2.383248e-05 ; 0.407123 2.873446e-01 3.630447e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 906 CD1_Lyso_84 CG_Lyso_118 1 5.819421e-03 2.518793e-05 ; 0.403694 3.361299e-01 9.282342e-01 4.671750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 907 CD1_Lyso_84 CD1_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 908 - CD1_Lyso_84 CD2_Lyso_118 1 1.170419e-03 1.544704e-06 ; 0.331195 2.217060e-01 1.026645e-01 1.934750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 909 - CD1_Lyso_84 N_Lyso_119 1 0.000000e+00 3.342851e-06 ; 0.349685 -3.342851e-06 3.444875e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 655 912 - CD1_Lyso_84 CA_Lyso_119 1 0.000000e+00 2.510078e-05 ; 0.413657 -2.510078e-05 9.896850e-04 1.232500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 655 913 - CD1_Lyso_84 CG_Lyso_119 1 0.000000e+00 1.610406e-05 ; 0.398637 -1.610406e-05 1.066400e-04 9.407500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 655 915 + CD1_Lyso_84 CD2_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 655 909 CD2_Lyso_84 C_Lyso_84 1 0.000000e+00 1.579407e-05 ; 0.397992 -1.579407e-05 9.999449e-01 9.984154e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 657 CD2_Lyso_84 O_Lyso_84 1 0.000000e+00 2.389744e-06 ; 0.340039 -2.389744e-06 7.245759e-02 1.742356e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 658 CD2_Lyso_84 N_Lyso_85 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 8.789112e-03 5.361046e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 659 CD2_Lyso_84 CA_Lyso_85 1 0.000000e+00 1.892785e-05 ; 0.404041 -1.892785e-05 4.152857e-03 2.924793e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 660 + CD2_Lyso_84 CB_Lyso_85 1 0.000000e+00 6.278897e-06 ; 0.368545 -6.278897e-06 0.000000e+00 2.289683e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 661 + CD2_Lyso_84 CG_Lyso_85 1 0.000000e+00 7.666803e-06 ; 0.374729 -7.666803e-06 0.000000e+00 3.035212e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 662 + CD2_Lyso_84 CD_Lyso_85 1 0.000000e+00 4.900929e-06 ; 0.361013 -4.900929e-06 0.000000e+00 8.632642e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 663 + CD2_Lyso_84 CE_Lyso_85 1 0.000000e+00 7.690531e-06 ; 0.374826 -7.690531e-06 0.000000e+00 9.086225e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 664 + CD2_Lyso_84 NZ_Lyso_85 1 0.000000e+00 5.664426e-06 ; 0.365395 -5.664426e-06 0.000000e+00 5.300680e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 656 665 + CD2_Lyso_84 C_Lyso_85 1 0.000000e+00 3.461688e-06 ; 0.350704 -3.461688e-06 0.000000e+00 2.882214e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 666 + CD2_Lyso_84 O_Lyso_85 1 0.000000e+00 2.848015e-06 ; 0.345047 -2.848015e-06 0.000000e+00 7.031066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 667 + CD2_Lyso_84 N_Lyso_86 1 0.000000e+00 9.450729e-07 ; 0.314743 -9.450729e-07 0.000000e+00 6.335042e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 668 + CD2_Lyso_84 CA_Lyso_86 1 0.000000e+00 1.248332e-05 ; 0.390266 -1.248332e-05 0.000000e+00 1.738020e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 669 + CD2_Lyso_84 CB_Lyso_86 1 0.000000e+00 1.037592e-05 ; 0.384299 -1.037592e-05 0.000000e+00 1.688300e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 670 + CD2_Lyso_84 CG_Lyso_86 1 0.000000e+00 5.027382e-06 ; 0.361781 -5.027382e-06 0.000000e+00 8.339635e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 671 + CD2_Lyso_84 CD_Lyso_86 1 0.000000e+00 7.324053e-06 ; 0.373304 -7.324053e-06 0.000000e+00 1.952149e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 656 672 CD2_Lyso_84 CA_Lyso_87 1 1.118532e-02 1.673224e-04 ; 0.496384 1.869316e-01 5.257888e-02 1.741700e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 676 CD2_Lyso_84 CB_Lyso_87 1 3.225780e-03 1.261219e-05 ; 0.396911 2.062619e-01 7.627012e-02 1.162632e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 677 CD2_Lyso_84 CG1_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 678 CD2_Lyso_84 CG2_Lyso_87 1 2.685645e-03 8.750091e-06 ; 0.385029 2.060746e-01 1.634171e-01 3.098400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 679 - CD2_Lyso_84 C_Lyso_87 1 0.000000e+00 5.483286e-06 ; 0.364407 -5.483286e-06 5.051425e-04 2.446000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 680 CD2_Lyso_84 N_Lyso_88 1 1.566815e-03 8.315765e-06 ; 0.417652 7.380286e-02 5.962082e-03 2.496750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 682 CD2_Lyso_84 CA_Lyso_88 1 5.099851e-03 6.566537e-05 ; 0.484131 9.901901e-02 9.685647e-03 7.525250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 683 CD2_Lyso_84 CB_Lyso_88 1 4.674634e-03 3.569578e-05 ; 0.443757 1.530447e-01 2.739176e-02 1.180575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 684 - CD2_Lyso_84 CG_Lyso_88 1 0.000000e+00 5.295841e-06 ; 0.363352 -5.295841e-06 6.547975e-04 8.433750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 685 CD2_Lyso_84 CB_Lyso_99 1 3.117460e-03 2.296995e-05 ; 0.441123 1.057747e-01 1.103026e-02 1.000225e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 770 CD2_Lyso_84 CA_Lyso_103 1 1.083203e-02 2.197316e-04 ; 0.522232 1.334957e-01 1.880395e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 798 CD2_Lyso_84 CB_Lyso_103 1 1.432102e-02 1.716980e-04 ; 0.478408 2.986224e-01 4.510332e-01 4.999250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 799 @@ -41467,7 +46306,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 O_Lyso_108 1 1.340460e-03 1.349192e-06 ; 0.316570 3.329462e-01 8.730748e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 844 CD2_Lyso_84 N_Lyso_109 1 2.003837e-03 1.414280e-05 ; 0.437971 7.097892e-02 5.646747e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 845 CD2_Lyso_84 CA_Lyso_109 1 1.549260e-02 2.965365e-04 ; 0.517201 2.023533e-01 7.074411e-02 8.125000e-07 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 846 - CD2_Lyso_84 N_Lyso_111 1 0.000000e+00 3.117923e-06 ; 0.347661 -3.117923e-06 5.890800e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 856 CD2_Lyso_84 CA_Lyso_111 1 1.158080e-02 1.002879e-04 ; 0.453160 3.343248e-01 8.965455e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 857 CD2_Lyso_84 CB_Lyso_111 1 4.592921e-03 1.556891e-05 ; 0.387580 3.387349e-01 9.759493e-01 5.907000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 858 CD2_Lyso_84 CG1_Lyso_111 1 2.152490e-03 3.451979e-06 ; 0.342127 3.355476e-01 9.178920e-01 6.308500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 859 @@ -41478,9 +46316,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 CA_Lyso_112 1 2.917242e-03 6.297549e-06 ; 0.359501 3.378417e-01 9.593193e-01 6.360500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 864 CD2_Lyso_84 CB_Lyso_112 1 3.467930e-03 9.009798e-06 ; 0.370772 3.337072e-01 8.859547e-01 9.840750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 865 CD2_Lyso_84 C_Lyso_112 1 2.720835e-03 2.006262e-05 ; 0.441178 9.224797e-02 8.502432e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 866 - CD2_Lyso_84 CA_Lyso_114 1 0.000000e+00 2.757756e-05 ; 0.416914 -2.757756e-05 5.000725e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 873 - CD2_Lyso_84 C_Lyso_114 1 0.000000e+00 5.304581e-06 ; 0.363402 -5.304581e-06 6.469225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 656 881 - CD2_Lyso_84 O_Lyso_114 1 0.000000e+00 3.178225e-06 ; 0.348216 -3.178225e-06 9.900000e-07 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 656 882 CD2_Lyso_84 N_Lyso_115 1 1.227609e-03 5.057194e-06 ; 0.400382 7.449900e-02 6.042485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 883 CD2_Lyso_84 CA_Lyso_115 1 1.464861e-03 3.589666e-06 ; 0.367178 1.494441e-01 2.555818e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 884 CD2_Lyso_84 CB_Lyso_115 1 1.722278e-03 5.028553e-06 ; 0.378056 1.474699e-01 2.460546e-02 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 885 @@ -41493,11 +46328,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_84 CG_Lyso_118 1 5.819421e-03 2.518793e-05 ; 0.403694 3.361299e-01 9.282342e-01 4.671750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 907 CD2_Lyso_84 CD1_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 908 CD2_Lyso_84 CD2_Lyso_118 1 1.716764e-03 2.192641e-06 ; 0.329389 3.360420e-01 9.266653e-01 2.497250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 656 909 - CD2_Lyso_84 N_Lyso_119 1 0.000000e+00 3.342851e-06 ; 0.349685 -3.342851e-06 3.444875e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 656 912 - CD2_Lyso_84 CA_Lyso_119 1 0.000000e+00 2.510078e-05 ; 0.413657 -2.510078e-05 9.896850e-04 1.232500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 656 913 - CD2_Lyso_84 CG_Lyso_119 1 0.000000e+00 1.610406e-05 ; 0.398637 -1.610406e-05 1.066400e-04 9.407500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 656 915 C_Lyso_84 CG_Lyso_85 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.993128e-01 9.995987e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 662 C_Lyso_84 CD_Lyso_85 1 0.000000e+00 1.052096e-04 ; 0.466127 -1.052096e-04 1.832867e-02 3.928882e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 663 + C_Lyso_84 CE_Lyso_85 1 0.000000e+00 4.562894e-06 ; 0.358870 -4.562894e-06 0.000000e+00 7.643892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 664 + C_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.412725e-06 ; 0.325465 -1.412725e-06 0.000000e+00 1.569280e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 657 665 C_Lyso_84 O_Lyso_85 1 0.000000e+00 2.995604e-06 ; 0.346503 -2.995604e-06 1.000000e+00 9.744726e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 657 667 C_Lyso_84 N_Lyso_86 1 0.000000e+00 2.737817e-07 ; 0.283868 -2.737817e-07 9.999840e-01 9.486855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 657 668 C_Lyso_84 CA_Lyso_86 1 0.000000e+00 3.500747e-06 ; 0.351032 -3.500747e-06 1.000000e+00 6.772763e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 657 669 @@ -41514,13 +46348,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_84 N_Lyso_88 1 3.312255e-03 8.067938e-06 ; 0.366809 3.399579e-01 9.991894e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 657 682 C_Lyso_84 CA_Lyso_88 1 1.018277e-02 7.625119e-05 ; 0.442313 3.399582e-01 9.991957e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 657 683 C_Lyso_84 CB_Lyso_88 1 4.744805e-03 1.655479e-05 ; 0.389449 3.399799e-01 9.996125e-01 3.669750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 657 684 - C_Lyso_84 CG_Lyso_88 1 0.000000e+00 3.313903e-06 ; 0.349431 -3.313903e-06 2.379350e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 657 685 - C_Lyso_84 CD1_Lyso_118 1 0.000000e+00 5.048992e-06 ; 0.361910 -5.048992e-06 9.215400e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 657 908 - C_Lyso_84 CD2_Lyso_118 1 0.000000e+00 5.048992e-06 ; 0.361910 -5.048992e-06 9.215400e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 657 909 O_Lyso_84 O_Lyso_84 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 658 O_Lyso_84 CB_Lyso_85 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 661 - O_Lyso_84 CG_Lyso_85 1 0.000000e+00 6.156454e-06 ; 0.367940 -6.156454e-06 4.429975e-04 6.507369e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 662 - O_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.690145e-06 ; 0.352577 -3.690145e-06 2.892225e-04 1.344983e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 663 + O_Lyso_84 CG_Lyso_85 1 0.000000e+00 5.793081e-06 ; 0.366080 -5.793081e-06 4.429975e-04 6.507369e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 662 + O_Lyso_84 CD_Lyso_85 1 0.000000e+00 3.195414e-06 ; 0.348373 -3.195414e-06 2.892225e-04 1.344983e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 663 + O_Lyso_84 CE_Lyso_85 1 0.000000e+00 2.023070e-06 ; 0.335352 -2.023070e-06 0.000000e+00 3.770134e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 664 + O_Lyso_84 NZ_Lyso_85 1 0.000000e+00 1.045579e-06 ; 0.317404 -1.045579e-06 0.000000e+00 8.798830e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 658 665 O_Lyso_84 C_Lyso_85 1 0.000000e+00 3.216220e-07 ; 0.287704 -3.216220e-07 1.000000e+00 9.777609e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 666 O_Lyso_84 O_Lyso_85 1 0.000000e+00 1.654957e-06 ; 0.329786 -1.654957e-06 1.000000e+00 8.604506e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 658 667 O_Lyso_84 N_Lyso_86 1 0.000000e+00 4.265962e-07 ; 0.294556 -4.265962e-07 9.999883e-01 5.878077e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 658 668 @@ -41541,11 +46374,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 CA_Lyso_88 1 2.089129e-03 3.209169e-06 ; 0.339681 3.399992e-01 9.999855e-01 2.496750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 658 683 O_Lyso_84 CB_Lyso_88 1 1.038783e-03 7.934368e-07 ; 0.302342 3.399985e-01 9.999717e-01 5.000000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 658 684 O_Lyso_84 CG_Lyso_88 1 2.370777e-03 9.125422e-06 ; 0.395877 1.539815e-01 2.789002e-02 8.900000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 685 - O_Lyso_84 CD1_Lyso_88 1 0.000000e+00 1.032258e-06 ; 0.317066 -1.032258e-06 2.839025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 686 - O_Lyso_84 CD2_Lyso_88 1 0.000000e+00 1.032258e-06 ; 0.317066 -1.032258e-06 2.839025e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 687 - O_Lyso_84 C_Lyso_88 1 0.000000e+00 9.329934e-07 ; 0.314405 -9.329934e-07 6.226450e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 658 692 O_Lyso_84 O_Lyso_88 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 693 - O_Lyso_84 N_Lyso_89 1 0.000000e+00 8.966217e-07 ; 0.313365 -8.966217e-07 4.917500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 658 694 O_Lyso_84 OD1_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 698 O_Lyso_84 OD2_Lyso_89 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 699 O_Lyso_84 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 701 @@ -41584,8 +46413,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 894 O_Lyso_84 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 897 O_Lyso_84 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 903 - O_Lyso_84 CD1_Lyso_118 1 0.000000e+00 1.887725e-06 ; 0.333422 -1.887725e-06 2.714400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 658 908 - O_Lyso_84 CD2_Lyso_118 1 0.000000e+00 1.887725e-06 ; 0.333422 -1.887725e-06 2.714400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 658 909 O_Lyso_84 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 911 O_Lyso_84 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 922 O_Lyso_84 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 658 930 @@ -41646,6 +46473,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_84 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 658 1284 N_Lyso_85 CD_Lyso_85 1 0.000000e+00 5.333098e-05 ; 0.440469 -5.333098e-05 8.606768e-01 9.415010e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 659 663 N_Lyso_85 CE_Lyso_85 1 0.000000e+00 4.129288e-05 ; 0.431178 -4.129288e-05 9.835537e-03 2.764241e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 659 664 + N_Lyso_85 NZ_Lyso_85 1 0.000000e+00 9.799542e-07 ; 0.315695 -9.799542e-07 0.000000e+00 3.836988e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 659 665 N_Lyso_85 CA_Lyso_86 1 0.000000e+00 3.386331e-06 ; 0.350061 -3.386331e-06 9.999810e-01 9.999688e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 659 669 N_Lyso_85 CB_Lyso_86 1 4.568957e-03 3.376202e-05 ; 0.441335 1.545773e-01 1.221499e-01 6.238710e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 659 670 N_Lyso_85 CG_Lyso_86 1 1.823083e-03 8.066550e-06 ; 0.405179 1.030067e-01 9.989421e-01 1.376311e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 659 671 @@ -41671,14 +46499,17 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.297306e-05 ; 0.456995 -8.297306e-05 3.022190e-02 5.574031e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 660 678 CA_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.297306e-05 ; 0.456995 -8.297306e-05 3.022190e-02 5.574031e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 660 679 CA_Lyso_85 C_Lyso_87 1 1.240932e-02 1.545324e-04 ; 0.481443 2.491244e-01 8.503489e-01 7.041607e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 680 + CA_Lyso_85 O_Lyso_87 1 0.000000e+00 1.723479e-06 ; 0.330903 -1.723479e-06 0.000000e+00 9.288300e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 660 681 CA_Lyso_85 N_Lyso_88 1 6.036522e-03 2.679538e-05 ; 0.405395 3.399802e-01 9.996189e-01 3.168100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 660 682 CA_Lyso_85 CA_Lyso_88 1 1.106953e-02 9.116909e-05 ; 0.449386 3.360086e-01 9.999954e-01 1.555907e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 660 683 CA_Lyso_85 CB_Lyso_88 1 4.076075e-03 1.251814e-05 ; 0.381256 3.318061e-01 1.000000e+00 1.686962e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 660 684 CA_Lyso_85 CG_Lyso_88 1 1.420852e-02 1.586702e-04 ; 0.472779 3.180842e-01 6.559187e-01 9.543500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 685 CA_Lyso_85 CD1_Lyso_88 1 1.325990e-02 1.539544e-04 ; 0.475856 2.855147e-01 3.504838e-01 5.569425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 686 CA_Lyso_85 CD2_Lyso_88 1 1.325990e-02 1.539544e-04 ; 0.475856 2.855147e-01 3.504838e-01 5.569425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 687 - CA_Lyso_85 CE1_Lyso_88 1 0.000000e+00 2.067542e-05 ; 0.407025 -2.067542e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 688 - CA_Lyso_85 CE2_Lyso_88 1 0.000000e+00 2.067542e-05 ; 0.407025 -2.067542e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 689 + CA_Lyso_85 CE1_Lyso_88 1 0.000000e+00 1.385824e-05 ; 0.393679 -1.385824e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 688 + CA_Lyso_85 CE2_Lyso_88 1 0.000000e+00 1.385824e-05 ; 0.393679 -1.385824e-05 4.726500e-05 2.158617e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 689 + CA_Lyso_85 CZ_Lyso_88 1 0.000000e+00 1.395694e-05 ; 0.393912 -1.395694e-05 0.000000e+00 2.268100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 690 + CA_Lyso_85 OH_Lyso_88 1 0.000000e+00 6.522566e-06 ; 0.369716 -6.522566e-06 0.000000e+00 3.535155e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 660 691 CA_Lyso_85 C_Lyso_88 1 1.661678e-02 2.254851e-04 ; 0.488384 3.061371e-01 5.212053e-01 4.677500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 660 692 CA_Lyso_85 N_Lyso_89 1 1.111020e-02 9.234213e-05 ; 0.450070 3.341829e-01 8.941008e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 660 694 CA_Lyso_85 CA_Lyso_89 1 3.321288e-02 8.207385e-04 ; 0.539697 3.360069e-01 9.260400e-01 9.718250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 660 695 @@ -41692,10 +46523,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_85 CG_Lyso_86 1 0.000000e+00 4.505218e-06 ; 0.358489 -4.505218e-06 1.000000e+00 8.702304e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 661 671 CB_Lyso_85 CD_Lyso_86 1 0.000000e+00 3.419166e-06 ; 0.350343 -3.419166e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 661 672 CB_Lyso_85 C_Lyso_86 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.913770e-03 8.747850e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 673 + CB_Lyso_85 O_Lyso_86 1 0.000000e+00 2.236472e-06 ; 0.338166 -2.236472e-06 0.000000e+00 5.749707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 661 674 + CB_Lyso_85 N_Lyso_87 1 0.000000e+00 2.532638e-06 ; 0.341689 -2.532638e-06 0.000000e+00 3.515680e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 661 675 + CB_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.230001e-05 ; 0.409599 -2.230001e-05 0.000000e+00 6.652931e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 676 + CB_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.346316e-05 ; 0.411338 -2.346316e-05 0.000000e+00 4.735634e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 677 + CB_Lyso_85 CG1_Lyso_87 1 0.000000e+00 1.156534e-05 ; 0.387790 -1.156534e-05 0.000000e+00 3.668440e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 661 678 + CB_Lyso_85 CG2_Lyso_87 1 0.000000e+00 1.156534e-05 ; 0.387790 -1.156534e-05 0.000000e+00 3.668440e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 661 679 + CB_Lyso_85 C_Lyso_87 1 0.000000e+00 2.545719e-06 ; 0.341836 -2.545719e-06 0.000000e+00 9.079530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 680 + CB_Lyso_85 O_Lyso_87 1 0.000000e+00 2.261540e-06 ; 0.338481 -2.261540e-06 0.000000e+00 1.324514e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 661 681 CB_Lyso_85 CA_Lyso_88 1 1.644724e-02 3.693116e-04 ; 0.531149 1.831188e-01 1.046133e-01 3.085090e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 683 CB_Lyso_85 CB_Lyso_88 1 1.326810e-02 1.559158e-04 ; 0.476812 2.822719e-01 5.226735e-01 2.287137e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 661 684 - CB_Lyso_85 CG_Lyso_88 1 0.000000e+00 7.005633e-06 ; 0.371924 -7.005633e-06 7.199825e-04 6.020500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 685 - CB_Lyso_85 CA_Lyso_89 1 0.000000e+00 3.290541e-05 ; 0.423096 -3.290541e-05 1.151122e-03 3.049625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 661 695 + CB_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.443731e-06 ; 0.350552 -3.443731e-06 0.000000e+00 6.583627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 688 + CB_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.443731e-06 ; 0.350552 -3.443731e-06 0.000000e+00 6.583627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 689 + CB_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.875557e-06 ; 0.345324 -2.875557e-06 0.000000e+00 7.348080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 690 + CB_Lyso_85 OH_Lyso_88 1 0.000000e+00 3.557337e-06 ; 0.351501 -3.557337e-06 0.000000e+00 9.395785e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 661 691 CB_Lyso_85 CB_Lyso_89 1 9.815007e-03 1.522202e-04 ; 0.499379 1.582154e-01 3.025739e-02 5.419475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 661 696 CB_Lyso_85 CG_Lyso_89 1 8.039283e-03 6.327867e-05 ; 0.446005 2.553391e-01 1.961062e-01 8.256050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 661 697 CB_Lyso_85 OD1_Lyso_89 1 3.553704e-03 1.596195e-05 ; 0.406195 1.977955e-01 6.480391e-02 6.743625e-04 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 661 698 @@ -41707,14 +46548,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.089344e-05 ; 0.385861 -1.089344e-05 8.401612e-01 2.659095e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 662 671 CG_Lyso_85 CD_Lyso_86 1 0.000000e+00 5.411055e-06 ; 0.364005 -5.411055e-06 1.000000e+00 9.993543e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 662 672 CG_Lyso_85 C_Lyso_86 1 0.000000e+00 6.003607e-06 ; 0.367170 -6.003607e-06 2.734187e-03 3.571989e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 673 + CG_Lyso_85 O_Lyso_86 1 0.000000e+00 3.632454e-06 ; 0.352114 -3.632454e-06 0.000000e+00 3.305913e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 662 674 + CG_Lyso_85 N_Lyso_87 1 0.000000e+00 1.974784e-06 ; 0.334678 -1.974784e-06 0.000000e+00 1.605335e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 662 675 + CG_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.265800e-05 ; 0.410143 -2.265800e-05 0.000000e+00 8.197609e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 676 + CG_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.271314e-05 ; 0.410226 -2.271314e-05 0.000000e+00 3.887409e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 677 + CG_Lyso_85 CG1_Lyso_87 1 0.000000e+00 9.039931e-06 ; 0.379910 -9.039931e-06 0.000000e+00 2.980587e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 662 678 + CG_Lyso_85 CG2_Lyso_87 1 0.000000e+00 9.039931e-06 ; 0.379910 -9.039931e-06 0.000000e+00 2.980587e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 662 679 + CG_Lyso_85 C_Lyso_87 1 0.000000e+00 7.044603e-06 ; 0.372096 -7.044603e-06 0.000000e+00 3.002055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 680 + CG_Lyso_85 O_Lyso_87 1 0.000000e+00 2.420025e-06 ; 0.340396 -2.420025e-06 0.000000e+00 5.353635e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 662 681 CG_Lyso_85 CA_Lyso_88 1 1.690551e-02 3.571294e-04 ; 0.525775 2.000648e-01 7.167893e-02 1.525652e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 683 CG_Lyso_85 CB_Lyso_88 1 1.133813e-02 1.255815e-04 ; 0.472133 2.559158e-01 2.567642e-01 1.865750e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 662 684 CG_Lyso_85 CG_Lyso_88 1 2.900603e-03 2.827960e-05 ; 0.462201 7.437783e-02 6.028412e-03 4.015750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 685 CG_Lyso_85 CD1_Lyso_88 1 3.998609e-03 2.842511e-05 ; 0.438496 1.406228e-01 3.854897e-02 2.575325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 686 CG_Lyso_85 CD2_Lyso_88 1 3.998609e-03 2.842511e-05 ; 0.438496 1.406228e-01 3.854897e-02 2.575325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 687 - CG_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.973969e-06 ; 0.354761 -3.973969e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 688 - CG_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.973969e-06 ; 0.354761 -3.973969e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 689 - CG_Lyso_85 C_Lyso_88 1 0.000000e+00 7.863108e-06 ; 0.375520 -7.863108e-06 2.969375e-04 2.725250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 692 + CG_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.880125e-06 ; 0.354055 -3.880125e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 688 + CG_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.880125e-06 ; 0.354055 -3.880125e-06 1.307770e-03 7.422655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 689 + CG_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.986264e-06 ; 0.346413 -2.986264e-06 0.000000e+00 8.063880e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 662 690 + CG_Lyso_85 OH_Lyso_88 1 0.000000e+00 2.264662e-06 ; 0.338519 -2.264662e-06 0.000000e+00 1.154829e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 662 691 CG_Lyso_85 N_Lyso_89 1 3.989143e-03 2.937485e-05 ; 0.441079 1.354327e-01 1.951808e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 662 694 CG_Lyso_85 CA_Lyso_89 1 2.160870e-02 4.246489e-04 ; 0.519478 2.748952e-01 2.857071e-01 3.944400e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 662 695 CG_Lyso_85 CB_Lyso_89 1 1.187112e-02 1.125129e-04 ; 0.460029 3.131272e-01 5.962449e-01 9.346800e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 662 696 @@ -41729,6 +46579,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_85 CG_Lyso_86 1 0.000000e+00 3.089145e-06 ; 0.347392 -3.089145e-06 2.039528e-01 6.315884e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 663 671 CD_Lyso_85 CD_Lyso_86 1 0.000000e+00 1.418585e-05 ; 0.394446 -1.418585e-05 9.661400e-01 4.266398e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 663 672 CD_Lyso_85 C_Lyso_86 1 0.000000e+00 4.058679e-05 ; 0.430558 -4.058679e-05 1.100684e-02 4.017614e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 673 + CD_Lyso_85 O_Lyso_86 1 0.000000e+00 1.918527e-06 ; 0.333873 -1.918527e-06 0.000000e+00 9.981721e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 663 674 + CD_Lyso_85 N_Lyso_87 1 0.000000e+00 3.699185e-06 ; 0.352649 -3.699185e-06 0.000000e+00 1.501367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 663 675 + CD_Lyso_85 CA_Lyso_87 1 0.000000e+00 1.530347e-05 ; 0.396947 -1.530347e-05 0.000000e+00 1.832179e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 676 + CD_Lyso_85 CB_Lyso_87 1 0.000000e+00 1.935558e-05 ; 0.404794 -1.935558e-05 0.000000e+00 2.007528e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 677 + CD_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.868672e-06 ; 0.379305 -8.868672e-06 0.000000e+00 1.711585e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 663 678 + CD_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.868672e-06 ; 0.379305 -8.868672e-06 0.000000e+00 1.711585e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 663 679 + CD_Lyso_85 C_Lyso_87 1 0.000000e+00 6.442455e-06 ; 0.369335 -6.442455e-06 0.000000e+00 1.611755e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 680 + CD_Lyso_85 O_Lyso_87 1 0.000000e+00 2.325591e-06 ; 0.339269 -2.325591e-06 0.000000e+00 3.940303e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 663 681 CD_Lyso_85 CA_Lyso_88 1 1.360381e-02 2.527213e-04 ; 0.514632 1.830709e-01 5.338268e-02 1.575730e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 683 CD_Lyso_85 CB_Lyso_88 1 5.840081e-03 4.082913e-05 ; 0.437279 2.088371e-01 1.151638e-01 2.070477e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 663 684 CD_Lyso_85 CG_Lyso_88 1 4.054482e-03 3.073606e-05 ; 0.443219 1.337096e-01 1.888152e-02 6.475000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 685 @@ -41736,7 +46594,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_85 CD2_Lyso_88 1 2.953139e-03 1.464398e-05 ; 0.412948 1.488842e-01 5.506764e-02 3.138160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 687 CD_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.553532e-06 ; 0.351470 -3.553532e-06 5.100372e-03 9.251113e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 688 CD_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.553532e-06 ; 0.351470 -3.553532e-06 5.100372e-03 9.251113e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 689 - CD_Lyso_85 C_Lyso_88 1 0.000000e+00 6.669426e-06 ; 0.370403 -6.669426e-06 1.018925e-03 7.956000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 692 + CD_Lyso_85 CZ_Lyso_88 1 0.000000e+00 3.533105e-06 ; 0.351301 -3.533105e-06 0.000000e+00 1.297909e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 663 690 + CD_Lyso_85 OH_Lyso_88 1 0.000000e+00 4.909351e-06 ; 0.361065 -4.909351e-06 0.000000e+00 1.909425e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 663 691 CD_Lyso_85 N_Lyso_89 1 4.007321e-03 2.878735e-05 ; 0.439263 1.394590e-01 2.109040e-02 6.925000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 663 694 CD_Lyso_85 CA_Lyso_89 1 1.769745e-02 3.094963e-04 ; 0.509476 2.529915e-01 1.874442e-01 9.294150e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 663 695 CD_Lyso_85 CB_Lyso_89 1 7.194028e-03 4.996131e-05 ; 0.436794 2.589706e-01 2.968074e-01 2.033595e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 663 696 @@ -41751,19 +46610,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE_Lyso_85 CG_Lyso_86 1 0.000000e+00 2.586567e-06 ; 0.342290 -2.586567e-06 6.305905e-02 1.645264e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 664 671 CE_Lyso_85 CD_Lyso_86 1 0.000000e+00 8.263857e-06 ; 0.377079 -8.263857e-06 2.896862e-01 1.465794e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 664 672 CE_Lyso_85 C_Lyso_86 1 0.000000e+00 2.660404e-06 ; 0.343093 -2.660404e-06 2.764595e-03 2.290572e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 673 + CE_Lyso_85 O_Lyso_86 1 0.000000e+00 2.172888e-06 ; 0.337354 -2.172888e-06 0.000000e+00 6.888840e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 664 674 + CE_Lyso_85 CA_Lyso_87 1 0.000000e+00 1.736782e-05 ; 0.401155 -1.736782e-05 0.000000e+00 2.428008e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 676 + CE_Lyso_85 CB_Lyso_87 1 0.000000e+00 2.586363e-05 ; 0.414691 -2.586363e-05 0.000000e+00 2.020090e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 677 + CE_Lyso_85 CG1_Lyso_87 1 0.000000e+00 1.168650e-05 ; 0.388127 -1.168650e-05 0.000000e+00 1.808750e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 664 678 + CE_Lyso_85 CG2_Lyso_87 1 0.000000e+00 1.168650e-05 ; 0.388127 -1.168650e-05 0.000000e+00 1.808750e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 664 679 + CE_Lyso_85 C_Lyso_87 1 0.000000e+00 6.451817e-06 ; 0.369380 -6.451817e-06 0.000000e+00 1.627417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 680 + CE_Lyso_85 O_Lyso_87 1 0.000000e+00 2.275253e-06 ; 0.338651 -2.275253e-06 0.000000e+00 3.346342e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 664 681 CE_Lyso_85 CA_Lyso_88 1 0.000000e+00 3.464304e-05 ; 0.424914 -3.464304e-05 1.767560e-03 3.162825e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 683 CE_Lyso_85 CB_Lyso_88 1 0.000000e+00 1.592933e-04 ; 0.482521 -1.592933e-04 1.340375e-02 4.906215e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 684 - CE_Lyso_85 CD1_Lyso_88 1 0.000000e+00 2.166118e-05 ; 0.408608 -2.166118e-05 1.878831e-02 4.965432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 686 - CE_Lyso_85 CD2_Lyso_88 1 0.000000e+00 2.166118e-05 ; 0.408608 -2.166118e-05 1.878831e-02 4.965432e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 687 - CE_Lyso_85 CE1_Lyso_88 1 0.000000e+00 7.351987e-06 ; 0.373422 -7.351987e-06 3.981075e-03 1.255876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 688 - CE_Lyso_85 CE2_Lyso_88 1 0.000000e+00 7.351987e-06 ; 0.373422 -7.351987e-06 3.981075e-03 1.255876e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 689 - CE_Lyso_85 C_Lyso_88 1 0.000000e+00 7.619764e-06 ; 0.374537 -7.619764e-06 3.817925e-04 4.092700e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 692 + CE_Lyso_85 CD1_Lyso_88 1 0.000000e+00 7.589583e-06 ; 0.374413 -7.589583e-06 0.000000e+00 5.270995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 686 + CE_Lyso_85 CD2_Lyso_88 1 0.000000e+00 7.589583e-06 ; 0.374413 -7.589583e-06 0.000000e+00 5.270995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 687 + CE_Lyso_85 CE1_Lyso_88 1 0.000000e+00 6.837393e-06 ; 0.371171 -6.837393e-06 0.000000e+00 1.338805e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 688 + CE_Lyso_85 CE2_Lyso_88 1 0.000000e+00 6.837393e-06 ; 0.371171 -6.837393e-06 0.000000e+00 1.338805e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 689 + CE_Lyso_85 CZ_Lyso_88 1 0.000000e+00 3.999027e-06 ; 0.354946 -3.999027e-06 0.000000e+00 1.531802e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 690 + CE_Lyso_85 OH_Lyso_88 1 0.000000e+00 8.001880e-06 ; 0.376068 -8.001880e-06 0.000000e+00 2.021647e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 664 691 CE_Lyso_85 N_Lyso_89 1 2.271296e-03 1.509463e-05 ; 0.433602 8.544074e-02 7.458567e-03 1.050500e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 664 694 CE_Lyso_85 CA_Lyso_89 1 1.163766e-02 1.561684e-04 ; 0.487478 2.168094e-01 1.336875e-01 2.061677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 664 695 CE_Lyso_85 CB_Lyso_89 1 3.773310e-03 1.487854e-05 ; 0.397472 2.392349e-01 3.669593e-01 3.675685e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 696 CE_Lyso_85 CG_Lyso_89 1 1.913415e-03 3.851386e-06 ; 0.355332 2.376518e-01 4.667239e-01 4.819595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 664 697 CE_Lyso_85 OD1_Lyso_89 1 6.354946e-04 4.211080e-07 ; 0.295266 2.397564e-01 3.732832e-01 3.701695e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 664 698 CE_Lyso_85 OD2_Lyso_89 1 6.354946e-04 4.211080e-07 ; 0.295266 2.397564e-01 3.732832e-01 3.701695e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 664 699 + CE_Lyso_85 CB_Lyso_90 1 0.000000e+00 1.559274e-05 ; 0.397567 -1.559274e-05 0.000000e+00 1.537950e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 664 704 NZ_Lyso_85 C_Lyso_85 1 0.000000e+00 5.876070e-06 ; 0.366514 -5.876070e-06 1.040598e-01 3.303530e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 666 NZ_Lyso_85 O_Lyso_85 1 0.000000e+00 3.153432e-06 ; 0.347989 -3.153432e-06 4.284416e-02 1.536137e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 665 667 NZ_Lyso_85 N_Lyso_86 1 0.000000e+00 1.971432e-07 ; 0.276205 -1.971432e-07 5.413150e-03 6.110317e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 668 @@ -41771,11 +46639,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NZ_Lyso_85 CB_Lyso_86 1 0.000000e+00 4.753091e-05 ; 0.436263 -4.753091e-05 1.033139e-02 2.860780e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 670 NZ_Lyso_85 CG_Lyso_86 1 0.000000e+00 1.297850e-05 ; 0.391533 -1.297850e-05 1.703457e-02 7.489967e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 671 NZ_Lyso_85 CD_Lyso_86 1 0.000000e+00 3.275730e-05 ; 0.422937 -3.275730e-05 2.865494e-02 3.881546e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 665 672 + NZ_Lyso_85 C_Lyso_86 1 0.000000e+00 1.549154e-06 ; 0.327975 -1.549154e-06 0.000000e+00 2.080338e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 673 + NZ_Lyso_85 O_Lyso_86 1 0.000000e+00 3.320308e-06 ; 0.349487 -3.320308e-06 0.000000e+00 4.655130e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 665 674 + NZ_Lyso_85 N_Lyso_87 1 0.000000e+00 1.534218e-06 ; 0.327711 -1.534218e-06 0.000000e+00 1.618410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 675 + NZ_Lyso_85 CA_Lyso_87 1 0.000000e+00 9.749762e-06 ; 0.382310 -9.749762e-06 0.000000e+00 2.306035e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 676 + NZ_Lyso_85 CB_Lyso_87 1 0.000000e+00 9.183939e-06 ; 0.380410 -9.183939e-06 0.000000e+00 1.437440e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 677 + NZ_Lyso_85 CG1_Lyso_87 1 0.000000e+00 8.000993e-06 ; 0.376064 -8.000993e-06 0.000000e+00 1.183048e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 665 678 + NZ_Lyso_85 CG2_Lyso_87 1 0.000000e+00 8.000993e-06 ; 0.376064 -8.000993e-06 0.000000e+00 1.183048e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 665 679 + NZ_Lyso_85 CA_Lyso_88 1 0.000000e+00 1.460536e-05 ; 0.395405 -1.460536e-05 0.000000e+00 3.149940e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 683 + NZ_Lyso_85 CB_Lyso_88 1 0.000000e+00 7.534068e-06 ; 0.374184 -7.534068e-06 0.000000e+00 4.995295e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 665 684 + NZ_Lyso_85 CG_Lyso_88 1 0.000000e+00 2.691658e-06 ; 0.343427 -2.691658e-06 0.000000e+00 1.827192e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 685 NZ_Lyso_85 CD1_Lyso_88 1 0.000000e+00 2.939503e-06 ; 0.345958 -2.939503e-06 1.861915e-03 4.408015e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 686 NZ_Lyso_85 CD2_Lyso_88 1 0.000000e+00 2.939503e-06 ; 0.345958 -2.939503e-06 1.861915e-03 4.408015e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 687 - NZ_Lyso_85 CE1_Lyso_88 1 0.000000e+00 4.023078e-06 ; 0.355124 -4.023078e-06 4.999050e-04 9.077050e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 688 - NZ_Lyso_85 CE2_Lyso_88 1 0.000000e+00 4.023078e-06 ; 0.355124 -4.023078e-06 4.999050e-04 9.077050e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 689 - NZ_Lyso_85 N_Lyso_89 1 0.000000e+00 1.751559e-06 ; 0.331349 -1.751559e-06 4.994675e-04 1.968625e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 665 694 + NZ_Lyso_85 CE1_Lyso_88 1 0.000000e+00 3.387118e-06 ; 0.350068 -3.387118e-06 0.000000e+00 1.060169e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 688 + NZ_Lyso_85 CE2_Lyso_88 1 0.000000e+00 3.387118e-06 ; 0.350068 -3.387118e-06 0.000000e+00 1.060169e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 689 + NZ_Lyso_85 CZ_Lyso_88 1 0.000000e+00 2.393005e-06 ; 0.340078 -2.393005e-06 0.000000e+00 1.077550e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 690 + NZ_Lyso_85 OH_Lyso_88 1 0.000000e+00 2.508296e-06 ; 0.341414 -2.508296e-06 0.000000e+00 1.455879e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 665 691 NZ_Lyso_85 CA_Lyso_89 1 9.319713e-03 1.053922e-04 ; 0.473770 2.060328e-01 1.138701e-01 2.160723e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 665 695 NZ_Lyso_85 CB_Lyso_89 1 4.344933e-03 1.943946e-05 ; 0.405929 2.427851e-01 3.652990e-01 3.417435e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 665 696 NZ_Lyso_85 CG_Lyso_89 1 5.766999e-04 3.655017e-07 ; 0.293083 2.274838e-01 3.645733e-01 4.578352e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 665 697 @@ -41788,10 +46667,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_85 CG1_Lyso_87 1 0.000000e+00 5.379954e-05 ; 0.440790 -5.379954e-05 9.775915e-03 1.389076e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 666 678 C_Lyso_85 CG2_Lyso_87 1 0.000000e+00 5.379954e-05 ; 0.440790 -5.379954e-05 9.775915e-03 1.389076e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 666 679 C_Lyso_85 C_Lyso_87 1 3.334426e-03 1.311689e-05 ; 0.397315 2.119099e-01 9.950535e-01 1.686246e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 680 + C_Lyso_85 O_Lyso_87 1 0.000000e+00 4.130264e-07 ; 0.293764 -4.130264e-07 0.000000e+00 1.317300e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 666 681 C_Lyso_85 N_Lyso_88 1 2.194466e-03 3.541072e-06 ; 0.342479 3.399876e-01 9.997606e-01 8.843850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 666 682 C_Lyso_85 CA_Lyso_88 1 5.974050e-03 2.658879e-05 ; 0.405575 3.355669e-01 9.999993e-01 1.569192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 666 683 C_Lyso_85 CB_Lyso_88 1 4.227039e-03 1.321576e-05 ; 0.382392 3.380030e-01 9.993934e-01 1.496425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 666 684 - C_Lyso_85 CG_Lyso_88 1 0.000000e+00 2.937117e-06 ; 0.345934 -2.937117e-06 6.143975e-04 3.630000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 685 C_Lyso_85 C_Lyso_88 1 7.740798e-03 4.761665e-05 ; 0.428051 3.145956e-01 6.133329e-01 4.350000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 666 692 C_Lyso_85 N_Lyso_89 1 3.376960e-03 8.403332e-06 ; 0.368118 3.392660e-01 9.859758e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 666 694 C_Lyso_85 CA_Lyso_89 1 1.076626e-02 8.543621e-05 ; 0.446611 3.391782e-01 9.843107e-01 8.360250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 666 695 @@ -41807,6 +46686,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 N_Lyso_87 1 0.000000e+00 8.673082e-07 ; 0.312498 -8.673082e-07 1.000000e+00 8.958204e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 675 O_Lyso_85 CA_Lyso_87 1 0.000000e+00 2.443434e-06 ; 0.340670 -2.443434e-06 9.998954e-01 7.811289e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 667 676 O_Lyso_85 CB_Lyso_87 1 0.000000e+00 3.270146e-05 ; 0.422877 -3.270146e-05 3.036402e-01 4.321623e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 667 677 + O_Lyso_85 CG1_Lyso_87 1 0.000000e+00 3.232714e-06 ; 0.348710 -3.232714e-06 0.000000e+00 2.354794e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 667 678 + O_Lyso_85 CG2_Lyso_87 1 0.000000e+00 3.232714e-06 ; 0.348710 -3.232714e-06 0.000000e+00 2.354794e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 667 679 O_Lyso_85 C_Lyso_87 1 1.242647e-03 1.810706e-06 ; 0.336705 2.132002e-01 9.857680e-01 1.629547e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 680 O_Lyso_85 O_Lyso_87 1 3.173590e-03 1.443982e-05 ; 0.407069 1.743732e-01 8.787143e-01 3.066307e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 681 O_Lyso_85 N_Lyso_88 1 5.712606e-04 2.557089e-07 ; 0.276579 3.190529e-01 9.990194e-01 2.154060e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 682 @@ -41815,6 +46696,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 CG_Lyso_88 1 2.567591e-03 9.386475e-06 ; 0.392491 1.755857e-01 4.226629e-02 6.203850e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 685 O_Lyso_85 CD1_Lyso_88 1 1.936637e-03 5.484928e-06 ; 0.376144 1.709487e-01 4.020829e-02 1.498657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 686 O_Lyso_85 CD2_Lyso_88 1 1.936637e-03 5.484928e-06 ; 0.376144 1.709487e-01 4.020829e-02 1.498657e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 687 + O_Lyso_85 CE1_Lyso_88 1 0.000000e+00 8.641303e-07 ; 0.312403 -8.641303e-07 0.000000e+00 1.933772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 688 + O_Lyso_85 CE2_Lyso_88 1 0.000000e+00 8.641303e-07 ; 0.312403 -8.641303e-07 0.000000e+00 1.933772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 689 + O_Lyso_85 CZ_Lyso_88 1 0.000000e+00 8.440161e-07 ; 0.311790 -8.440161e-07 0.000000e+00 1.649275e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 690 O_Lyso_85 C_Lyso_88 1 1.767927e-03 2.300231e-06 ; 0.330408 3.397012e-01 9.942660e-01 2.313925e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 692 O_Lyso_85 O_Lyso_88 1 8.119892e-03 5.333116e-05 ; 0.432751 3.090719e-01 5.514859e-01 1.161785e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 693 O_Lyso_85 N_Lyso_89 1 3.712297e-04 1.013332e-07 ; 0.254694 3.399958e-01 9.999195e-01 7.463500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 694 @@ -41823,8 +46707,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_85 CG_Lyso_89 1 5.852655e-04 2.852342e-07 ; 0.280527 3.002232e-01 4.651425e-01 1.460050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 667 697 O_Lyso_85 OD1_Lyso_89 1 7.819014e-04 5.133212e-07 ; 0.294808 2.977521e-01 4.435425e-01 5.532175e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 667 698 O_Lyso_85 OD2_Lyso_89 1 7.819014e-04 5.133212e-07 ; 0.294808 2.977521e-01 4.435425e-01 5.532175e-04 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 667 699 - O_Lyso_85 O_Lyso_89 1 0.000000e+00 3.155232e-06 ; 0.348005 -3.155232e-06 1.027087e-03 3.172000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 667 701 - O_Lyso_85 N_Lyso_90 1 0.000000e+00 6.543176e-07 ; 0.305245 -6.543176e-07 1.337375e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 667 702 + O_Lyso_85 O_Lyso_89 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 701 O_Lyso_85 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 707 O_Lyso_85 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 667 715 O_Lyso_85 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 667 720 @@ -41939,7 +46822,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_86 N_Lyso_88 1 0.000000e+00 5.916608e-06 ; 0.366724 -5.916608e-06 1.000000e+00 4.938648e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 682 CA_Lyso_86 CA_Lyso_88 1 0.000000e+00 3.344011e-05 ; 0.423665 -3.344011e-05 1.000000e+00 4.776332e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 683 CA_Lyso_86 CB_Lyso_88 1 6.910672e-03 1.472917e-04 ; 0.526554 8.105920e-02 6.748990e-01 1.418500e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 684 + CA_Lyso_86 CG_Lyso_88 1 0.000000e+00 6.487315e-06 ; 0.369549 -6.487315e-06 0.000000e+00 2.313983e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 685 + CA_Lyso_86 CD1_Lyso_88 1 0.000000e+00 1.002066e-05 ; 0.383185 -1.002066e-05 0.000000e+00 6.080650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 686 + CA_Lyso_86 CD2_Lyso_88 1 0.000000e+00 1.002066e-05 ; 0.383185 -1.002066e-05 0.000000e+00 6.080650e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 687 + CA_Lyso_86 CE1_Lyso_88 1 0.000000e+00 9.689118e-06 ; 0.382112 -9.689118e-06 0.000000e+00 6.006812e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 688 + CA_Lyso_86 CE2_Lyso_88 1 0.000000e+00 9.689118e-06 ; 0.382112 -9.689118e-06 0.000000e+00 6.006812e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 689 + CA_Lyso_86 CZ_Lyso_88 1 0.000000e+00 7.890281e-06 ; 0.375628 -7.890281e-06 0.000000e+00 3.876797e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 690 + CA_Lyso_86 OH_Lyso_88 1 0.000000e+00 2.264061e-06 ; 0.338512 -2.264061e-06 0.000000e+00 9.432890e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 669 691 CA_Lyso_86 C_Lyso_88 1 6.940899e-03 9.598046e-05 ; 0.489923 1.254841e-01 4.707903e-01 4.208822e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 692 + CA_Lyso_86 O_Lyso_88 1 0.000000e+00 2.885200e-06 ; 0.345420 -2.885200e-06 0.000000e+00 5.021320e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 693 CA_Lyso_86 N_Lyso_89 1 5.650179e-03 2.989136e-05 ; 0.417427 2.670046e-01 9.946504e-01 5.838755e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 694 CA_Lyso_86 CA_Lyso_89 1 7.712674e-03 7.386495e-05 ; 0.460828 2.013314e-01 1.000000e+00 2.077204e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 695 CA_Lyso_86 CB_Lyso_89 1 2.840916e-03 9.041301e-06 ; 0.383527 2.231648e-01 9.999842e-01 1.364618e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 696 @@ -41947,14 +46838,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_86 OD1_Lyso_89 1 1.373826e-03 2.415956e-06 ; 0.347424 1.953056e-01 2.444948e-01 5.703040e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 669 698 CA_Lyso_86 OD2_Lyso_89 1 1.373826e-03 2.415956e-06 ; 0.347424 1.953056e-01 2.444948e-01 5.703040e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 669 699 CA_Lyso_86 C_Lyso_89 1 1.386165e-02 1.910203e-04 ; 0.489641 2.514724e-01 1.820444e-01 1.273632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 700 - CA_Lyso_86 O_Lyso_89 1 0.000000e+00 5.008086e-06 ; 0.361665 -5.008086e-06 6.721025e-04 2.582582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 701 + CA_Lyso_86 O_Lyso_89 1 0.000000e+00 4.523949e-06 ; 0.358613 -4.523949e-06 6.721025e-04 2.582582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 669 701 CA_Lyso_86 N_Lyso_90 1 1.061322e-02 1.043761e-04 ; 0.462870 2.697944e-01 2.589963e-01 8.718250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 702 CA_Lyso_86 CA_Lyso_90 1 3.283343e-02 9.767198e-04 ; 0.556642 2.759324e-01 2.914665e-01 1.402965e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 703 CA_Lyso_86 CB_Lyso_90 1 2.108192e-02 4.177919e-04 ; 0.520206 2.659501e-01 2.591632e-01 1.552515e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 704 CA_Lyso_86 OG_Lyso_90 1 5.660382e-03 4.055122e-05 ; 0.439063 1.975275e-01 6.447059e-02 9.552800e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 669 705 - CA_Lyso_86 CZ_Lyso_119 1 0.000000e+00 2.043404e-05 ; 0.406627 -2.043404e-05 3.560750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 669 918 - CA_Lyso_86 NH1_Lyso_119 1 0.000000e+00 8.800784e-06 ; 0.379062 -8.800784e-06 4.998475e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 919 - CA_Lyso_86 NH2_Lyso_119 1 0.000000e+00 8.800784e-06 ; 0.379062 -8.800784e-06 4.998475e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 669 920 CA_Lyso_86 CA_Lyso_122 1 1.672130e-02 4.924166e-04 ; 0.555704 1.419540e-01 2.212762e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 669 940 CA_Lyso_86 CB_Lyso_122 1 1.824800e-02 3.235121e-04 ; 0.510637 2.573239e-01 2.037407e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 941 CA_Lyso_86 CG_Lyso_122 1 1.469638e-02 1.636828e-04 ; 0.472569 3.298815e-01 8.230767e-01 7.850000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 669 942 @@ -41966,14 +46854,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_86 CG1_Lyso_87 1 3.360926e-03 2.947854e-05 ; 0.454124 9.579703e-02 8.212044e-01 1.299805e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 670 678 CB_Lyso_86 CG2_Lyso_87 1 3.360926e-03 2.947854e-05 ; 0.454124 9.579703e-02 8.212044e-01 1.299805e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 670 679 CB_Lyso_86 C_Lyso_87 1 0.000000e+00 9.776729e-05 ; 0.463286 -9.776729e-05 2.079488e-02 7.656825e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 680 + CB_Lyso_86 O_Lyso_87 1 0.000000e+00 1.763973e-06 ; 0.331544 -1.763973e-06 0.000000e+00 3.184134e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 681 + CB_Lyso_86 N_Lyso_88 1 0.000000e+00 3.053366e-06 ; 0.347055 -3.053366e-06 0.000000e+00 1.558234e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 682 + CB_Lyso_86 CA_Lyso_88 1 0.000000e+00 2.549666e-05 ; 0.414197 -2.549666e-05 0.000000e+00 1.952145e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 683 + CB_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.152730e-05 ; 0.387683 -1.152730e-05 0.000000e+00 1.083719e-01 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 684 + CB_Lyso_86 CG_Lyso_88 1 0.000000e+00 3.414291e-06 ; 0.350301 -3.414291e-06 0.000000e+00 3.177893e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 685 + CB_Lyso_86 CD1_Lyso_88 1 0.000000e+00 6.295338e-06 ; 0.368625 -6.295338e-06 0.000000e+00 6.484139e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 686 + CB_Lyso_86 CD2_Lyso_88 1 0.000000e+00 6.295338e-06 ; 0.368625 -6.295338e-06 0.000000e+00 6.484139e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 687 + CB_Lyso_86 CE1_Lyso_88 1 0.000000e+00 8.957586e-06 ; 0.379620 -8.957586e-06 0.000000e+00 7.591668e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 688 + CB_Lyso_86 CE2_Lyso_88 1 0.000000e+00 8.957586e-06 ; 0.379620 -8.957586e-06 0.000000e+00 7.591668e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 689 + CB_Lyso_86 CZ_Lyso_88 1 0.000000e+00 5.649255e-06 ; 0.365314 -5.649255e-06 0.000000e+00 6.816849e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 690 + CB_Lyso_86 OH_Lyso_88 1 0.000000e+00 3.202075e-06 ; 0.348433 -3.202075e-06 0.000000e+00 3.318269e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 691 + CB_Lyso_86 C_Lyso_88 1 0.000000e+00 3.851117e-06 ; 0.353833 -3.851117e-06 0.000000e+00 5.219035e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 692 + CB_Lyso_86 O_Lyso_88 1 0.000000e+00 2.881238e-06 ; 0.345381 -2.881238e-06 0.000000e+00 6.663699e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 693 + CB_Lyso_86 N_Lyso_89 1 0.000000e+00 1.409759e-06 ; 0.325408 -1.409759e-06 0.000000e+00 9.876272e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 694 CB_Lyso_86 CA_Lyso_89 1 0.000000e+00 2.218975e-04 ; 0.496035 -2.218975e-04 1.859452e-02 3.625203e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 695 CB_Lyso_86 CB_Lyso_89 1 7.593983e-03 9.111219e-05 ; 0.478466 1.582351e-01 4.092426e-01 1.948115e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 696 CB_Lyso_86 CG_Lyso_89 1 0.000000e+00 4.395713e-05 ; 0.433430 -4.395713e-05 2.409298e-02 1.798126e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 697 CB_Lyso_86 OD1_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.491678e-02 1.153683e-02 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 670 698 CB_Lyso_86 OD2_Lyso_89 1 0.000000e+00 2.869759e-05 ; 0.418299 -2.869759e-05 1.650164e-02 1.150379e-02 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 670 699 - CB_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.910320e-06 ; 0.345670 -2.910320e-06 1.110517e-03 3.822797e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 705 - CB_Lyso_86 CD_Lyso_119 1 0.000000e+00 2.456690e-05 ; 0.412917 -2.456690e-05 7.222500e-06 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 916 - CB_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.472175e-06 ; 0.369477 -6.472175e-06 4.994275e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 918 + CB_Lyso_86 C_Lyso_89 1 0.000000e+00 6.261656e-06 ; 0.368460 -6.261656e-06 0.000000e+00 3.246375e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 670 700 + CB_Lyso_86 O_Lyso_89 1 0.000000e+00 2.050434e-06 ; 0.335728 -2.050434e-06 0.000000e+00 4.018185e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 670 701 + CB_Lyso_86 CA_Lyso_90 1 0.000000e+00 3.249563e-05 ; 0.422654 -3.249563e-05 0.000000e+00 4.145190e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 703 + CB_Lyso_86 CB_Lyso_90 1 0.000000e+00 1.619243e-05 ; 0.398819 -1.619243e-05 0.000000e+00 5.081362e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 704 + CB_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.812882e-06 ; 0.344690 -2.812882e-06 1.110517e-03 3.822797e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 670 705 + CB_Lyso_86 CG_Lyso_91 1 0.000000e+00 2.865549e-05 ; 0.418248 -2.865549e-05 0.000000e+00 1.688637e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 670 711 CB_Lyso_86 NH1_Lyso_119 1 1.819212e-03 9.112548e-06 ; 0.413643 9.079603e-02 8.268170e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 919 CB_Lyso_86 NH2_Lyso_119 1 1.819212e-03 9.112548e-06 ; 0.413643 9.079603e-02 8.268170e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 670 920 CB_Lyso_86 CB_Lyso_122 1 7.790365e-03 7.425575e-05 ; 0.460464 2.043269e-01 7.348249e-02 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 670 941 @@ -41987,11 +46892,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_86 CB_Lyso_87 1 8.412878e-03 1.066234e-04 ; 0.482856 1.659497e-01 5.344838e-01 2.193296e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 677 CG_Lyso_86 CG1_Lyso_87 1 4.857563e-03 3.129483e-05 ; 0.431362 1.884969e-01 5.050760e-01 1.343053e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 678 CG_Lyso_86 CG2_Lyso_87 1 4.857563e-03 3.129483e-05 ; 0.431362 1.884969e-01 5.050760e-01 1.343053e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 679 - CG_Lyso_86 CB_Lyso_89 1 0.000000e+00 1.224604e-05 ; 0.389642 -1.224604e-05 1.166512e-03 1.149254e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 696 - CG_Lyso_86 CG_Lyso_89 1 0.000000e+00 9.017374e-06 ; 0.379831 -9.017374e-06 3.670000e-06 1.090567e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 697 - CG_Lyso_86 OD1_Lyso_89 1 0.000000e+00 2.076991e-06 ; 0.336088 -2.076991e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 698 - CG_Lyso_86 OD2_Lyso_89 1 0.000000e+00 2.076991e-06 ; 0.336088 -2.076991e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 699 - CG_Lyso_86 CZ_Lyso_119 1 0.000000e+00 6.465324e-06 ; 0.369444 -6.465324e-06 5.034625e-04 0.000000e+00 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 918 + CG_Lyso_86 C_Lyso_87 1 0.000000e+00 3.062450e-06 ; 0.347141 -3.062450e-06 0.000000e+00 3.483273e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 680 + CG_Lyso_86 O_Lyso_87 1 0.000000e+00 9.124883e-07 ; 0.313824 -9.124883e-07 0.000000e+00 1.965339e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 681 + CG_Lyso_86 N_Lyso_88 1 0.000000e+00 1.445073e-06 ; 0.326080 -1.445073e-06 0.000000e+00 1.180557e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 682 + CG_Lyso_86 CA_Lyso_88 1 0.000000e+00 1.622436e-05 ; 0.398885 -1.622436e-05 0.000000e+00 3.087140e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 683 + CG_Lyso_86 CB_Lyso_88 1 0.000000e+00 8.290175e-06 ; 0.377179 -8.290175e-06 0.000000e+00 2.625395e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 684 + CG_Lyso_86 CG_Lyso_88 1 0.000000e+00 1.688684e-06 ; 0.330341 -1.688684e-06 0.000000e+00 6.269357e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 685 + CG_Lyso_86 CD1_Lyso_88 1 0.000000e+00 3.684900e-06 ; 0.352535 -3.684900e-06 0.000000e+00 2.467487e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 686 + CG_Lyso_86 CD2_Lyso_88 1 0.000000e+00 3.684900e-06 ; 0.352535 -3.684900e-06 0.000000e+00 2.467487e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 687 + CG_Lyso_86 CE1_Lyso_88 1 0.000000e+00 6.753867e-06 ; 0.370791 -6.753867e-06 0.000000e+00 4.711838e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 688 + CG_Lyso_86 CE2_Lyso_88 1 0.000000e+00 6.753867e-06 ; 0.370791 -6.753867e-06 0.000000e+00 4.711838e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 689 + CG_Lyso_86 CZ_Lyso_88 1 0.000000e+00 5.476446e-06 ; 0.364369 -5.476446e-06 0.000000e+00 4.834672e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 690 + CG_Lyso_86 OH_Lyso_88 1 0.000000e+00 4.642121e-06 ; 0.359385 -4.642121e-06 0.000000e+00 3.536856e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 671 691 + CG_Lyso_86 C_Lyso_88 1 0.000000e+00 2.351249e-06 ; 0.339580 -2.351249e-06 0.000000e+00 9.084722e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 692 + CG_Lyso_86 O_Lyso_88 1 0.000000e+00 2.621060e-06 ; 0.342668 -2.621060e-06 0.000000e+00 1.899402e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 693 + CG_Lyso_86 CA_Lyso_89 1 0.000000e+00 1.507513e-05 ; 0.396450 -1.507513e-05 0.000000e+00 1.531654e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 695 + CG_Lyso_86 CB_Lyso_89 1 0.000000e+00 1.180767e-05 ; 0.388461 -1.180767e-05 1.166512e-03 1.149254e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 696 + CG_Lyso_86 CG_Lyso_89 1 0.000000e+00 3.932278e-06 ; 0.354449 -3.932278e-06 3.670000e-06 1.090567e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 671 697 + CG_Lyso_86 OD1_Lyso_89 1 0.000000e+00 1.993997e-06 ; 0.334948 -1.993997e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 698 + CG_Lyso_86 OD2_Lyso_89 1 0.000000e+00 1.993997e-06 ; 0.334948 -1.993997e-06 9.869225e-04 7.663532e-03 0.005541 0.001441 1.434879e-06 0.472537 True md_ensemble 671 699 + CG_Lyso_86 O_Lyso_89 1 0.000000e+00 1.875546e-06 ; 0.333243 -1.875546e-06 0.000000e+00 2.107127e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 671 701 + CG_Lyso_86 CA_Lyso_90 1 0.000000e+00 3.135419e-05 ; 0.421397 -3.135419e-05 0.000000e+00 3.174085e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 703 + CG_Lyso_86 CB_Lyso_90 1 0.000000e+00 1.612679e-05 ; 0.398684 -1.612679e-05 0.000000e+00 4.923140e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 704 + CG_Lyso_86 OG_Lyso_90 1 0.000000e+00 2.822375e-06 ; 0.344787 -2.822375e-06 0.000000e+00 3.921037e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 671 705 + CG_Lyso_86 CG_Lyso_91 1 0.000000e+00 2.962110e-05 ; 0.419405 -2.962110e-05 0.000000e+00 2.116435e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 671 711 + CG_Lyso_86 CD1_Lyso_91 1 0.000000e+00 1.043223e-05 ; 0.384472 -1.043223e-05 0.000000e+00 1.750830e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 712 + CG_Lyso_86 CD2_Lyso_91 1 0.000000e+00 1.043223e-05 ; 0.384472 -1.043223e-05 0.000000e+00 1.750830e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 671 713 CG_Lyso_86 NH1_Lyso_119 1 1.556843e-03 8.126937e-06 ; 0.416499 7.455949e-02 6.049522e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 919 CG_Lyso_86 NH2_Lyso_119 1 1.556843e-03 8.126937e-06 ; 0.416499 7.455949e-02 6.049522e-03 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 671 920 CG_Lyso_86 CG_Lyso_122 1 1.015354e-02 1.247619e-04 ; 0.480372 2.065824e-01 7.674188e-02 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 671 942 @@ -42004,13 +46930,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_86 CB_Lyso_87 1 1.080473e-02 1.599430e-04 ; 0.495517 1.824748e-01 9.053380e-01 2.703176e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 672 677 CD_Lyso_86 CG1_Lyso_87 1 6.831449e-03 6.510502e-05 ; 0.460451 1.792054e-01 5.300672e-01 1.685451e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 672 678 CD_Lyso_86 CG2_Lyso_87 1 6.831449e-03 6.510502e-05 ; 0.460451 1.792054e-01 5.300672e-01 1.685451e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 672 679 - CD_Lyso_86 C_Lyso_87 1 0.000000e+00 5.747428e-06 ; 0.365839 -5.747428e-06 1.169967e-03 4.164950e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 680 - CD_Lyso_86 N_Lyso_88 1 0.000000e+00 3.627164e-06 ; 0.352071 -3.627164e-06 6.485925e-04 1.175300e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 682 - CD_Lyso_86 CA_Lyso_88 1 0.000000e+00 4.170907e-05 ; 0.431538 -4.170907e-05 5.807500e-05 8.302575e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 672 683 + CD_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.375031e-05 ; 0.393423 -1.375031e-05 0.000000e+00 1.566380e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 684 + CD_Lyso_86 CD1_Lyso_88 1 0.000000e+00 6.170483e-06 ; 0.368010 -6.170483e-06 0.000000e+00 2.916690e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 686 + CD_Lyso_86 CD2_Lyso_88 1 0.000000e+00 6.170483e-06 ; 0.368010 -6.170483e-06 0.000000e+00 2.916690e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 687 + CD_Lyso_86 CE1_Lyso_88 1 0.000000e+00 2.904242e-06 ; 0.345610 -2.904242e-06 0.000000e+00 1.339616e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 688 + CD_Lyso_86 CE2_Lyso_88 1 0.000000e+00 2.904242e-06 ; 0.345610 -2.904242e-06 0.000000e+00 1.339616e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 689 + CD_Lyso_86 CZ_Lyso_88 1 0.000000e+00 2.944547e-06 ; 0.346007 -2.944547e-06 0.000000e+00 1.409881e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 672 690 + CD_Lyso_86 OH_Lyso_88 1 0.000000e+00 1.840900e-06 ; 0.332725 -1.840900e-06 0.000000e+00 1.236882e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 672 691 CD_Lyso_86 CB_Lyso_89 1 0.000000e+00 2.715402e-04 ; 0.504452 -2.715402e-04 6.001025e-03 2.487245e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 696 - CD_Lyso_86 NH1_Lyso_119 1 0.000000e+00 6.380684e-06 ; 0.369039 -6.380684e-06 2.465000e-06 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 919 - CD_Lyso_86 NH2_Lyso_119 1 0.000000e+00 6.380684e-06 ; 0.369039 -6.380684e-06 2.465000e-06 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 672 920 - CD_Lyso_86 CG_Lyso_122 1 0.000000e+00 1.609893e-05 ; 0.398627 -1.609893e-05 4.274125e-04 0.000000e+00 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 672 942 CD_Lyso_86 OE1_Lyso_122 1 2.674494e-03 1.267261e-05 ; 0.409830 1.411097e-01 2.177106e-02 0.000000e+00 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 672 944 CD_Lyso_86 NE2_Lyso_122 1 4.420266e-03 4.050455e-05 ; 0.457449 1.205960e-01 1.467058e-02 0.000000e+00 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 672 945 C_Lyso_86 CG1_Lyso_87 1 0.000000e+00 1.382080e-05 ; 0.393590 -1.382080e-05 9.996229e-01 9.964020e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 673 678 @@ -42019,7 +46946,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_86 N_Lyso_88 1 0.000000e+00 1.805504e-06 ; 0.332187 -1.805504e-06 1.000000e+00 9.813425e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 682 C_Lyso_86 CA_Lyso_88 1 0.000000e+00 6.909140e-06 ; 0.371494 -6.909140e-06 9.999567e-01 8.711365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 683 C_Lyso_86 CB_Lyso_88 1 0.000000e+00 1.457952e-05 ; 0.395347 -1.457952e-05 2.237835e-01 2.244336e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 684 + C_Lyso_86 CG_Lyso_88 1 0.000000e+00 1.468492e-06 ; 0.326517 -1.468492e-06 0.000000e+00 3.757458e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 685 + C_Lyso_86 CD1_Lyso_88 1 0.000000e+00 2.080725e-06 ; 0.336138 -2.080725e-06 0.000000e+00 8.186156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 686 + C_Lyso_86 CD2_Lyso_88 1 0.000000e+00 2.080725e-06 ; 0.336138 -2.080725e-06 0.000000e+00 8.186156e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 687 + C_Lyso_86 CE1_Lyso_88 1 0.000000e+00 1.788452e-06 ; 0.331925 -1.788452e-06 0.000000e+00 4.962649e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 688 + C_Lyso_86 CE2_Lyso_88 1 0.000000e+00 1.788452e-06 ; 0.331925 -1.788452e-06 0.000000e+00 4.962649e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 689 + C_Lyso_86 CZ_Lyso_88 1 0.000000e+00 1.264554e-06 ; 0.322474 -1.264554e-06 0.000000e+00 1.929860e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 690 C_Lyso_86 C_Lyso_88 1 3.006731e-03 1.658801e-05 ; 0.420355 1.362494e-01 6.994958e-01 5.083379e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 692 + C_Lyso_86 O_Lyso_88 1 0.000000e+00 5.893018e-07 ; 0.302595 -5.893018e-07 0.000000e+00 4.297436e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 673 693 C_Lyso_86 N_Lyso_89 1 2.250388e-03 4.792769e-06 ; 0.358692 2.641607e-01 9.867008e-01 6.117892e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 694 C_Lyso_86 CA_Lyso_89 1 5.163414e-03 2.725086e-05 ; 0.417260 2.445872e-01 9.980537e-01 9.018735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 695 C_Lyso_86 CB_Lyso_89 1 2.965553e-03 8.376121e-06 ; 0.375973 2.624873e-01 9.937077e-01 6.362965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 696 @@ -42027,7 +46961,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_86 OD1_Lyso_89 1 8.522138e-04 1.895683e-06 ; 0.361301 9.577925e-02 1.461381e-02 2.313870e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 673 698 C_Lyso_86 OD2_Lyso_89 1 8.522138e-04 1.895683e-06 ; 0.361301 9.577925e-02 1.461381e-02 2.313870e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 673 699 C_Lyso_86 C_Lyso_89 1 6.311285e-03 3.839943e-05 ; 0.427269 2.593288e-01 2.117547e-01 1.993550e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 673 700 - C_Lyso_86 O_Lyso_89 1 0.000000e+00 9.015028e-07 ; 0.313507 -9.015028e-07 7.988075e-04 8.593550e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 673 701 C_Lyso_86 N_Lyso_90 1 4.057574e-03 1.312208e-05 ; 0.384553 3.136679e-01 6.024811e-01 6.829750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 673 702 C_Lyso_86 CA_Lyso_90 1 1.303760e-02 1.370722e-04 ; 0.468050 3.100173e-01 5.616106e-01 2.924950e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 673 703 C_Lyso_86 CB_Lyso_90 1 7.456325e-03 4.430174e-05 ; 0.425581 3.137392e-01 6.033087e-01 5.129525e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 673 704 @@ -42046,7 +46979,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 O_Lyso_87 1 0.000000e+00 1.077477e-06 ; 0.318200 -1.077477e-06 9.999852e-01 9.435024e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 681 O_Lyso_86 N_Lyso_88 1 0.000000e+00 3.676699e-06 ; 0.352469 -3.676699e-06 9.666188e-01 7.777785e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 674 682 O_Lyso_86 CA_Lyso_88 1 0.000000e+00 8.933669e-06 ; 0.379536 -8.933669e-06 8.561183e-01 5.902241e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 683 - O_Lyso_86 CB_Lyso_88 1 0.000000e+00 2.893947e-06 ; 0.345508 -2.893947e-06 2.438350e-04 2.196821e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 684 + O_Lyso_86 CB_Lyso_88 1 0.000000e+00 2.346624e-06 ; 0.339524 -2.346624e-06 2.438350e-04 2.196821e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 684 + O_Lyso_86 CG_Lyso_88 1 0.000000e+00 7.531446e-07 ; 0.308844 -7.531446e-07 0.000000e+00 9.661666e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 685 + O_Lyso_86 CD1_Lyso_88 1 0.000000e+00 1.790889e-06 ; 0.331963 -1.790889e-06 0.000000e+00 1.210417e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 686 + O_Lyso_86 CD2_Lyso_88 1 0.000000e+00 1.790889e-06 ; 0.331963 -1.790889e-06 0.000000e+00 1.210417e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 687 + O_Lyso_86 CE1_Lyso_88 1 0.000000e+00 1.681160e-06 ; 0.330218 -1.681160e-06 0.000000e+00 9.566739e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 688 + O_Lyso_86 CE2_Lyso_88 1 0.000000e+00 1.681160e-06 ; 0.330218 -1.681160e-06 0.000000e+00 9.566739e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 689 + O_Lyso_86 CZ_Lyso_88 1 0.000000e+00 1.009584e-06 ; 0.316479 -1.009584e-06 0.000000e+00 5.953571e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 690 + O_Lyso_86 OH_Lyso_88 1 0.000000e+00 3.455978e-07 ; 0.289433 -3.455978e-07 0.000000e+00 9.011440e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 674 691 O_Lyso_86 C_Lyso_88 1 1.344779e-03 3.731551e-06 ; 0.374863 1.211580e-01 3.258225e-01 3.165679e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 692 O_Lyso_86 O_Lyso_88 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 5.539012e-02 1.202085e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 693 O_Lyso_86 N_Lyso_89 1 7.714395e-04 6.249645e-07 ; 0.305323 2.380611e-01 8.519436e-01 8.728527e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 674 694 @@ -42061,9 +47001,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 CA_Lyso_90 1 3.275417e-03 8.023424e-06 ; 0.367155 3.342823e-01 8.958131e-01 6.518575e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 703 O_Lyso_86 CB_Lyso_90 1 1.348499e-03 1.357719e-06 ; 0.316587 3.348354e-01 9.053978e-01 7.930100e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 674 704 O_Lyso_86 OG_Lyso_90 1 3.731895e-04 1.071751e-07 ; 0.256859 3.248666e-01 7.473606e-01 5.905875e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 674 705 - O_Lyso_86 C_Lyso_90 1 0.000000e+00 1.518335e-06 ; 0.327427 -1.518335e-06 6.067500e-06 3.142500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 706 - O_Lyso_86 O_Lyso_90 1 0.000000e+00 5.402278e-06 ; 0.363955 -5.402278e-06 7.645000e-06 2.260425e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 707 - O_Lyso_86 CG_Lyso_91 1 0.000000e+00 6.467694e-06 ; 0.369456 -6.467694e-06 3.762750e-05 1.547050e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 674 711 + O_Lyso_86 O_Lyso_90 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 707 O_Lyso_86 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 715 O_Lyso_86 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 720 O_Lyso_86 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 721 @@ -42108,7 +47046,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 CD_Lyso_122 1 9.804926e-04 7.275761e-07 ; 0.300889 3.303316e-01 8.302365e-01 2.496500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 943 O_Lyso_86 OE1_Lyso_122 1 1.003433e-03 7.724995e-07 ; 0.302739 3.258505e-01 7.616452e-01 2.501500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 944 O_Lyso_86 NE2_Lyso_122 1 4.716010e-04 1.694890e-07 ; 0.266642 3.280560e-01 7.946653e-01 2.501750e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 674 945 - O_Lyso_86 C_Lyso_122 1 0.000000e+00 1.358255e-06 ; 0.324401 -1.358255e-06 2.153000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 674 946 O_Lyso_86 O_Lyso_122 1 2.177088e-03 1.291601e-05 ; 0.425476 9.174107e-02 8.419902e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 674 947 O_Lyso_86 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 953 O_Lyso_86 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 674 956 @@ -42164,16 +47101,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_86 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 674 1284 N_Lyso_87 CA_Lyso_88 1 0.000000e+00 4.397067e-06 ; 0.357764 -4.397067e-06 9.999840e-01 9.999198e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 683 N_Lyso_87 CB_Lyso_88 1 0.000000e+00 5.070894e-06 ; 0.362040 -5.070894e-06 6.568401e-01 2.220255e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 684 + N_Lyso_87 CG_Lyso_88 1 0.000000e+00 6.425218e-07 ; 0.304783 -6.425218e-07 0.000000e+00 1.525099e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 685 + N_Lyso_87 CD1_Lyso_88 1 0.000000e+00 9.890490e-07 ; 0.315938 -9.890490e-07 0.000000e+00 3.425042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 686 + N_Lyso_87 CD2_Lyso_88 1 0.000000e+00 9.890490e-07 ; 0.315938 -9.890490e-07 0.000000e+00 3.425042e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 687 + N_Lyso_87 CE1_Lyso_88 1 0.000000e+00 4.886920e-07 ; 0.297911 -4.886920e-07 0.000000e+00 5.944432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 688 + N_Lyso_87 CE2_Lyso_88 1 0.000000e+00 4.886920e-07 ; 0.297911 -4.886920e-07 0.000000e+00 5.944432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 689 N_Lyso_87 C_Lyso_88 1 1.614467e-03 8.226749e-06 ; 0.414826 7.920824e-02 2.229517e-01 4.855900e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 675 692 + N_Lyso_87 O_Lyso_88 1 0.000000e+00 2.318397e-07 ; 0.279962 -2.318397e-07 0.000000e+00 2.024416e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 675 693 N_Lyso_87 N_Lyso_89 1 3.283076e-03 1.094199e-05 ; 0.386488 2.462666e-01 5.235720e-01 4.580717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 694 N_Lyso_87 CA_Lyso_89 1 1.143626e-02 1.195923e-04 ; 0.467631 2.734037e-01 5.002372e-01 2.596265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 695 N_Lyso_87 CB_Lyso_89 1 7.024648e-03 4.999432e-05 ; 0.438581 2.467564e-01 1.890645e-01 1.638602e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 696 - N_Lyso_87 N_Lyso_90 1 0.000000e+00 8.844979e-07 ; 0.313010 -8.844979e-07 1.345092e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 702 N_Lyso_87 CA_Lyso_90 1 5.095111e-03 6.042807e-05 ; 0.477545 1.074010e-01 1.138091e-02 4.999250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 703 N_Lyso_87 CB_Lyso_90 1 6.186568e-03 4.505920e-05 ; 0.440273 2.123518e-01 8.575273e-02 1.602300e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 704 N_Lyso_87 OG_Lyso_90 1 1.815699e-03 5.071277e-06 ; 0.375271 1.625214e-01 3.287126e-02 1.810700e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 675 705 - N_Lyso_87 NH1_Lyso_119 1 0.000000e+00 1.358420e-06 ; 0.324404 -1.358420e-06 3.893250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 919 - N_Lyso_87 NH2_Lyso_119 1 0.000000e+00 1.358420e-06 ; 0.324404 -1.358420e-06 3.893250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 675 920 N_Lyso_87 CA_Lyso_122 1 9.663683e-03 9.385328e-05 ; 0.461903 2.487573e-01 1.727777e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 675 940 N_Lyso_87 CB_Lyso_122 1 5.435593e-03 2.406945e-05 ; 0.405232 3.068793e-01 5.287027e-01 4.187500e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 941 N_Lyso_87 CG_Lyso_122 1 3.864583e-03 1.134823e-05 ; 0.378417 3.290161e-01 8.094825e-01 9.570000e-06 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 675 942 @@ -42181,19 +47121,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_87 OE1_Lyso_122 1 7.082926e-04 4.065566e-07 ; 0.288282 3.084923e-01 5.453699e-01 2.463250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 675 944 N_Lyso_87 NE2_Lyso_122 1 1.887938e-03 2.916445e-06 ; 0.339999 3.055356e-01 5.152073e-01 2.497750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 675 945 CA_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.694646e-05 ; 0.435813 -4.694646e-05 9.999847e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 684 + CA_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.419932e-05 ; 0.394478 -1.419932e-05 0.000000e+00 6.101941e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 685 + CA_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.458669e-05 ; 0.395363 -1.458669e-05 0.000000e+00 3.658875e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 686 + CA_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.458669e-05 ; 0.395363 -1.458669e-05 0.000000e+00 3.658875e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 687 + CA_Lyso_87 CE1_Lyso_88 1 0.000000e+00 9.970234e-06 ; 0.383024 -9.970234e-06 0.000000e+00 1.183385e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 688 + CA_Lyso_87 CE2_Lyso_88 1 0.000000e+00 9.970234e-06 ; 0.383024 -9.970234e-06 0.000000e+00 1.183385e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 689 + CA_Lyso_87 CZ_Lyso_88 1 0.000000e+00 6.268111e-06 ; 0.368492 -6.268111e-06 0.000000e+00 2.176640e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 690 CA_Lyso_87 C_Lyso_88 1 0.000000e+00 9.748256e-06 ; 0.382306 -9.748256e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 692 CA_Lyso_87 O_Lyso_88 1 0.000000e+00 5.657817e-05 ; 0.442643 -5.657817e-05 6.454070e-02 6.811966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 693 CA_Lyso_87 N_Lyso_89 1 0.000000e+00 3.795550e-06 ; 0.353405 -3.795550e-06 9.999963e-01 4.495338e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 694 CA_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.264013e-05 ; 0.410116 -2.264013e-05 1.000000e+00 4.197030e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 695 CA_Lyso_87 CB_Lyso_89 1 8.238856e-03 1.401257e-04 ; 0.507117 1.211033e-01 8.837754e-01 8.595774e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 696 - CA_Lyso_87 CG_Lyso_89 1 0.000000e+00 1.855571e-05 ; 0.403373 -1.855571e-05 5.755000e-06 3.529691e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 697 + CA_Lyso_87 CG_Lyso_89 1 0.000000e+00 7.537784e-06 ; 0.374200 -7.537784e-06 5.755000e-06 3.529691e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 697 + CA_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.290286e-06 ; 0.338837 -2.290286e-06 0.000000e+00 2.367758e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 676 698 + CA_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.290286e-06 ; 0.338837 -2.290286e-06 0.000000e+00 2.367758e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 676 699 CA_Lyso_87 C_Lyso_89 1 1.019613e-02 1.430686e-04 ; 0.491117 1.816630e-01 4.674051e-01 1.417557e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 700 + CA_Lyso_87 O_Lyso_89 1 0.000000e+00 2.268338e-06 ; 0.338565 -2.268338e-06 0.000000e+00 2.418433e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 701 CA_Lyso_87 N_Lyso_90 1 6.971744e-03 3.897481e-05 ; 0.421283 3.117732e-01 9.832720e-01 2.438897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 702 CA_Lyso_87 CA_Lyso_90 1 1.167769e-02 1.439071e-04 ; 0.480604 2.369034e-01 9.912168e-01 1.038421e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 703 CA_Lyso_87 CB_Lyso_90 1 5.934304e-03 3.716464e-05 ; 0.429332 2.368915e-01 9.629856e-01 1.009076e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 704 CA_Lyso_87 OG_Lyso_90 1 1.730651e-03 2.877247e-06 ; 0.344187 2.602445e-01 7.799416e-01 5.214420e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 676 705 CA_Lyso_87 C_Lyso_90 1 1.173373e-02 1.663299e-04 ; 0.491952 2.069388e-01 7.727007e-02 1.901625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 706 - CA_Lyso_87 O_Lyso_90 1 0.000000e+00 5.240407e-06 ; 0.363034 -5.240407e-06 2.600650e-04 5.970725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 707 CA_Lyso_87 N_Lyso_91 1 9.501112e-03 9.821552e-05 ; 0.466732 2.297782e-01 1.199166e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 708 CA_Lyso_87 CA_Lyso_91 1 3.320567e-02 1.019717e-03 ; 0.559600 2.703243e-01 2.616508e-01 1.477650e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 709 CA_Lyso_87 CB_Lyso_91 1 2.216397e-02 4.388430e-04 ; 0.520128 2.798503e-01 3.142902e-01 3.166100e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 710 @@ -42208,15 +47156,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_87 C_Lyso_118 1 7.020702e-03 1.079313e-04 ; 0.498648 1.141704e-01 1.296428e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 910 CA_Lyso_87 O_Lyso_118 1 8.351312e-03 6.367438e-05 ; 0.443644 2.738323e-01 2.799229e-01 1.418500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 676 911 CA_Lyso_87 CA_Lyso_119 1 1.334372e-02 3.480155e-04 ; 0.544570 1.279073e-01 1.688680e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 913 - CA_Lyso_87 CB_Lyso_119 1 0.000000e+00 3.430984e-05 ; 0.424572 -3.430984e-05 8.623575e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 914 - CA_Lyso_87 CG_Lyso_119 1 0.000000e+00 3.203416e-05 ; 0.422151 -3.203416e-05 1.377005e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 915 CA_Lyso_87 NH1_Lyso_119 1 4.190465e-03 4.184498e-05 ; 0.464049 1.049110e-01 1.084846e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 919 CA_Lyso_87 NH2_Lyso_119 1 4.190465e-03 4.184498e-05 ; 0.464049 1.049110e-01 1.084846e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 920 CA_Lyso_87 CA_Lyso_121 1 3.158663e-02 9.670544e-04 ; 0.559317 2.579263e-01 2.061162e-01 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 932 CA_Lyso_87 CB_Lyso_121 1 2.297458e-02 4.533990e-04 ; 0.519843 2.910412e-01 3.898098e-01 1.972500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 676 933 CA_Lyso_87 CG_Lyso_121 1 1.001378e-02 3.232984e-04 ; 0.564288 7.754122e-02 6.406772e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 934 - CA_Lyso_87 CD1_Lyso_121 1 0.000000e+00 2.532620e-05 ; 0.413966 -2.532620e-05 9.300700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 676 935 - CA_Lyso_87 CD2_Lyso_121 1 0.000000e+00 2.532620e-05 ; 0.413966 -2.532620e-05 9.300700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 676 936 CA_Lyso_87 C_Lyso_121 1 1.295605e-02 1.612280e-04 ; 0.481387 2.602823e-01 2.156760e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 937 CA_Lyso_87 N_Lyso_122 1 8.999125e-03 6.366743e-05 ; 0.438147 3.179972e-01 6.548214e-01 1.712500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 676 939 CA_Lyso_87 CA_Lyso_122 1 7.831726e-03 4.513560e-05 ; 0.423425 3.397314e-01 9.948454e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 676 940 @@ -42228,24 +47172,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_87 C_Lyso_122 1 8.603193e-03 1.258021e-04 ; 0.494506 1.470860e-01 2.442435e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 676 946 CB_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.704908e-05 ; 0.427299 -3.704908e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 683 CB_Lyso_87 CB_Lyso_88 1 0.000000e+00 1.778526e-05 ; 0.401950 -1.778526e-05 9.999397e-01 9.263108e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 684 - CB_Lyso_87 CD1_Lyso_88 1 0.000000e+00 2.398120e-05 ; 0.412087 -2.398120e-05 7.772500e-06 8.522022e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 686 - CB_Lyso_87 CD2_Lyso_88 1 0.000000e+00 2.398120e-05 ; 0.412087 -2.398120e-05 7.772500e-06 8.522022e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 687 + CB_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.028576e-05 ; 0.384019 -1.028576e-05 0.000000e+00 1.013263e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 685 + CB_Lyso_87 CD1_Lyso_88 1 0.000000e+00 1.268374e-05 ; 0.390784 -1.268374e-05 0.000000e+00 8.717677e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 686 + CB_Lyso_87 CD2_Lyso_88 1 0.000000e+00 1.268374e-05 ; 0.390784 -1.268374e-05 0.000000e+00 8.717677e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 687 + CB_Lyso_87 CE1_Lyso_88 1 0.000000e+00 9.199288e-06 ; 0.380463 -9.199288e-06 0.000000e+00 3.988021e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 688 + CB_Lyso_87 CE2_Lyso_88 1 0.000000e+00 9.199288e-06 ; 0.380463 -9.199288e-06 0.000000e+00 3.988021e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 689 + CB_Lyso_87 CZ_Lyso_88 1 0.000000e+00 6.983719e-06 ; 0.371827 -6.983719e-06 0.000000e+00 1.943034e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 690 + CB_Lyso_87 OH_Lyso_88 1 0.000000e+00 5.780125e-06 ; 0.366012 -5.780125e-06 0.000000e+00 1.515717e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 677 691 CB_Lyso_87 C_Lyso_88 1 0.000000e+00 3.620435e-05 ; 0.426478 -3.620435e-05 8.718778e-01 7.478674e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 692 + CB_Lyso_87 O_Lyso_88 1 0.000000e+00 4.353794e-06 ; 0.357469 -4.353794e-06 0.000000e+00 3.427737e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 693 CB_Lyso_87 N_Lyso_89 1 0.000000e+00 5.716838e-06 ; 0.365676 -5.716838e-06 3.798650e-03 1.593492e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 694 CB_Lyso_87 CA_Lyso_89 1 0.000000e+00 5.505866e-05 ; 0.441640 -5.505866e-05 2.202922e-03 2.373270e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 695 - CB_Lyso_87 N_Lyso_90 1 0.000000e+00 1.229481e-05 ; 0.389772 -1.229481e-05 7.878250e-05 4.643310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 702 + CB_Lyso_87 CB_Lyso_89 1 0.000000e+00 2.572124e-05 ; 0.414500 -2.572124e-05 0.000000e+00 8.372733e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 696 + CB_Lyso_87 CG_Lyso_89 1 0.000000e+00 9.988518e-06 ; 0.383082 -9.988518e-06 0.000000e+00 5.510888e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 697 + CB_Lyso_87 OD1_Lyso_89 1 0.000000e+00 3.394906e-06 ; 0.350135 -3.394906e-06 0.000000e+00 3.744068e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 677 698 + CB_Lyso_87 OD2_Lyso_89 1 0.000000e+00 3.394906e-06 ; 0.350135 -3.394906e-06 0.000000e+00 3.744068e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 677 699 + CB_Lyso_87 C_Lyso_89 1 0.000000e+00 7.557102e-06 ; 0.374280 -7.557102e-06 0.000000e+00 3.144838e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 700 + CB_Lyso_87 O_Lyso_89 1 0.000000e+00 4.188132e-06 ; 0.356316 -4.188132e-06 0.000000e+00 4.278109e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 701 + CB_Lyso_87 N_Lyso_90 1 0.000000e+00 8.929833e-06 ; 0.379522 -8.929833e-06 7.878250e-05 4.643310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 702 CB_Lyso_87 CA_Lyso_90 1 1.372367e-02 4.459520e-04 ; 0.564897 1.055826e-01 1.555650e-01 2.039676e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 703 CB_Lyso_87 CB_Lyso_90 1 1.308114e-02 2.569882e-04 ; 0.519451 1.664633e-01 4.031853e-01 1.638234e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 704 CB_Lyso_87 OG_Lyso_90 1 4.857582e-03 3.011672e-05 ; 0.428612 1.958721e-01 3.568317e-01 8.233147e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 677 705 - CB_Lyso_87 N_Lyso_91 1 0.000000e+00 7.916105e-06 ; 0.375730 -7.916105e-06 1.073197e-03 1.661500e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 708 + CB_Lyso_87 O_Lyso_90 1 0.000000e+00 4.209429e-06 ; 0.356466 -4.209429e-06 0.000000e+00 1.573597e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 707 CB_Lyso_87 CB_Lyso_91 1 1.453959e-02 2.846805e-04 ; 0.519160 1.856464e-01 5.413076e-02 1.520555e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 710 CB_Lyso_87 CG_Lyso_91 1 1.328279e-02 1.727521e-04 ; 0.484941 2.553262e-01 9.816511e-01 7.214452e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 711 CB_Lyso_87 CD1_Lyso_91 1 9.461266e-03 8.333074e-05 ; 0.454439 2.685550e-01 8.793841e-01 5.010392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 712 CB_Lyso_87 CD2_Lyso_91 1 9.461266e-03 8.333074e-05 ; 0.454439 2.685550e-01 8.793841e-01 5.010392e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 713 - CB_Lyso_87 CB_Lyso_99 1 0.000000e+00 4.121160e-05 ; 0.431107 -4.121160e-05 1.167000e-05 7.420250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 770 - CB_Lyso_87 CA_Lyso_115 1 0.000000e+00 7.484897e-05 ; 0.453088 -7.484897e-05 5.699475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 884 - CB_Lyso_87 CB_Lyso_115 1 0.000000e+00 7.824285e-05 ; 0.454765 -7.824285e-05 4.061950e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 885 - CB_Lyso_87 CG2_Lyso_115 1 0.000000e+00 2.524547e-05 ; 0.413855 -2.524547e-05 9.509950e-04 5.170000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 887 CB_Lyso_87 CA_Lyso_118 1 1.382019e-02 1.405149e-04 ; 0.465445 3.398172e-01 9.964892e-01 2.498750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 905 CB_Lyso_87 CB_Lyso_118 1 1.141189e-02 9.587028e-05 ; 0.450873 3.396030e-01 9.923899e-01 2.499250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 906 CB_Lyso_87 CG_Lyso_118 1 1.515218e-02 1.689121e-04 ; 0.472640 3.398050e-01 9.962547e-01 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 907 @@ -42260,14 +47212,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_87 CD_Lyso_119 1 3.176695e-03 3.407626e-05 ; 0.469619 7.403536e-02 5.988815e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 916 CB_Lyso_87 NH1_Lyso_119 1 4.304179e-03 3.024913e-05 ; 0.437660 1.531115e-01 2.742698e-02 1.925000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 919 CB_Lyso_87 NH2_Lyso_119 1 4.304179e-03 3.024913e-05 ; 0.437660 1.531115e-01 2.742698e-02 1.925000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 920 - CB_Lyso_87 C_Lyso_119 1 0.000000e+00 3.179085e-05 ; 0.421883 -3.179085e-05 1.200000e-07 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 921 CB_Lyso_87 CA_Lyso_121 1 3.278877e-02 8.260256e-04 ; 0.541433 3.253845e-01 7.548460e-01 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 932 CB_Lyso_87 CB_Lyso_121 1 1.491647e-02 1.653781e-04 ; 0.472210 3.363519e-01 9.322086e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 933 CB_Lyso_87 CG_Lyso_121 1 3.283821e-02 8.977146e-04 ; 0.548858 3.003037e-01 4.658636e-01 1.603750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 934 CB_Lyso_87 CD1_Lyso_121 1 6.171424e-03 7.888557e-05 ; 0.483543 1.207016e-01 1.470042e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 935 CB_Lyso_87 CD2_Lyso_121 1 6.171424e-03 7.888557e-05 ; 0.483543 1.207016e-01 1.470042e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 677 936 CB_Lyso_87 C_Lyso_121 1 1.420256e-02 1.738841e-04 ; 0.480082 2.900101e-01 3.821519e-01 1.025000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 937 - CB_Lyso_87 O_Lyso_121 1 0.000000e+00 4.257747e-06 ; 0.356806 -4.257747e-06 1.222675e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 938 CB_Lyso_87 N_Lyso_122 1 8.886037e-03 5.972578e-05 ; 0.434419 3.305175e-01 8.332103e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 677 939 CB_Lyso_87 CA_Lyso_122 1 1.147527e-02 9.692731e-05 ; 0.451281 3.396405e-01 9.931059e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 677 940 CB_Lyso_87 CB_Lyso_122 1 5.808988e-03 2.483771e-05 ; 0.402873 3.396484e-01 9.932565e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 677 941 @@ -42275,12 +47225,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_87 CD_Lyso_122 1 7.569757e-03 4.291474e-05 ; 0.422267 3.338084e-01 8.876818e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 943 CB_Lyso_87 OE1_Lyso_122 1 3.111504e-03 7.504047e-06 ; 0.366202 3.225411e-01 7.146552e-01 2.501750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 677 944 CB_Lyso_87 NE2_Lyso_122 1 4.158556e-03 1.589861e-05 ; 0.395430 2.719355e-01 2.698900e-01 2.192250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 677 945 - CB_Lyso_87 C_Lyso_122 1 0.000000e+00 1.378393e-05 ; 0.393503 -1.378393e-05 9.983000e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 677 946 CG1_Lyso_87 O_Lyso_87 1 0.000000e+00 3.947785e-06 ; 0.354565 -3.947785e-06 9.997034e-01 9.216605e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 681 CG1_Lyso_87 N_Lyso_88 1 0.000000e+00 5.165314e-06 ; 0.362597 -5.165314e-06 9.996309e-01 9.822965e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 682 CG1_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.033708e-05 ; 0.420240 -3.033708e-05 9.938555e-01 7.619708e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 683 CG1_Lyso_87 CB_Lyso_88 1 0.000000e+00 3.443517e-05 ; 0.424701 -3.443517e-05 2.354349e-01 1.778860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 684 - CG1_Lyso_87 C_Lyso_88 1 0.000000e+00 7.272634e-06 ; 0.373085 -7.272634e-06 6.826250e-05 3.229308e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 692 + CG1_Lyso_87 CG_Lyso_88 1 0.000000e+00 3.879927e-06 ; 0.354053 -3.879927e-06 0.000000e+00 4.170361e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 685 + CG1_Lyso_87 CD1_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 686 + CG1_Lyso_87 CD2_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 687 + CG1_Lyso_87 CE1_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 688 + CG1_Lyso_87 CE2_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 689 + CG1_Lyso_87 CZ_Lyso_88 1 0.000000e+00 3.613544e-06 ; 0.351961 -3.613544e-06 0.000000e+00 1.957181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 690 + CG1_Lyso_87 OH_Lyso_88 1 0.000000e+00 2.295255e-06 ; 0.338898 -2.295255e-06 0.000000e+00 2.866275e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 678 691 + CG1_Lyso_87 C_Lyso_88 1 0.000000e+00 4.568197e-06 ; 0.358904 -4.568197e-06 0.000000e+00 2.014560e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 692 + CG1_Lyso_87 O_Lyso_88 1 0.000000e+00 2.695070e-06 ; 0.343464 -2.695070e-06 0.000000e+00 1.256329e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 693 + CG1_Lyso_87 N_Lyso_89 1 0.000000e+00 2.737850e-06 ; 0.343915 -2.737850e-06 0.000000e+00 5.530429e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 694 + CG1_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.090291e-05 ; 0.407396 -2.090291e-05 0.000000e+00 9.601361e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 695 + CG1_Lyso_87 CB_Lyso_89 1 0.000000e+00 1.122728e-05 ; 0.386832 -1.122728e-05 0.000000e+00 4.222581e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 696 + CG1_Lyso_87 CG_Lyso_89 1 0.000000e+00 4.457402e-06 ; 0.358171 -4.457402e-06 0.000000e+00 3.504918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 697 + CG1_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 678 698 + CG1_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 678 699 + CG1_Lyso_87 C_Lyso_89 1 0.000000e+00 3.016039e-06 ; 0.346699 -3.016039e-06 0.000000e+00 1.812874e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 700 + CG1_Lyso_87 O_Lyso_89 1 0.000000e+00 4.661458e-06 ; 0.359509 -4.661458e-06 0.000000e+00 2.507133e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 701 + CG1_Lyso_87 N_Lyso_90 1 0.000000e+00 3.103253e-06 ; 0.347524 -3.103253e-06 0.000000e+00 3.403205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 702 CG1_Lyso_87 CA_Lyso_90 1 0.000000e+00 1.081047e-05 ; 0.385615 -1.081047e-05 4.022745e-03 1.218269e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 703 CG1_Lyso_87 CB_Lyso_90 1 5.134901e-03 6.394246e-05 ; 0.481441 1.030896e-01 9.456771e-02 1.300846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 704 CG1_Lyso_87 OG_Lyso_90 1 6.262954e-04 1.316260e-06 ; 0.357899 7.450005e-02 2.420794e-02 5.772487e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 678 705 @@ -42290,10 +47256,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_87 CD1_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 712 CG1_Lyso_87 CD2_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 713 CG1_Lyso_87 CB_Lyso_99 1 3.946767e-03 4.352531e-05 ; 0.471791 8.947075e-02 8.059982e-03 7.029250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 678 770 - CG1_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.757760e-05 ; 0.416914 -2.757760e-05 5.000675e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 884 - CG1_Lyso_87 CB_Lyso_115 1 0.000000e+00 3.428040e-05 ; 0.424542 -3.428040e-05 7.883500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 885 - CG1_Lyso_87 O_Lyso_115 1 0.000000e+00 2.003520e-06 ; 0.335081 -2.003520e-06 1.640250e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 678 889 - CG1_Lyso_87 N_Lyso_118 1 0.000000e+00 3.344121e-06 ; 0.349696 -3.344121e-06 3.434450e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 904 CG1_Lyso_87 CA_Lyso_118 1 4.693483e-03 1.621188e-05 ; 0.388797 3.397012e-01 9.942674e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 905 CG1_Lyso_87 CB_Lyso_118 1 3.099228e-03 7.073794e-06 ; 0.362855 3.394647e-01 9.897524e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 906 CG1_Lyso_87 CG_Lyso_118 1 5.834720e-03 2.510670e-05 ; 0.403300 3.389927e-01 9.808041e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 678 907 @@ -42306,7 +47268,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_87 CB_Lyso_119 1 1.917116e-03 6.390160e-06 ; 0.386495 1.437887e-01 2.292281e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 914 CG1_Lyso_87 CG_Lyso_119 1 1.320812e-03 3.369308e-06 ; 0.369644 1.294438e-01 1.739354e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 915 CG1_Lyso_87 CD_Lyso_119 1 9.665554e-04 2.111918e-06 ; 0.360226 1.105902e-01 1.210120e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 678 916 - CG1_Lyso_87 NE_Lyso_119 1 0.000000e+00 3.034610e-06 ; 0.346877 -3.034610e-06 7.185825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 917 CG1_Lyso_87 CZ_Lyso_119 1 3.217036e-03 1.582109e-05 ; 0.412379 1.635368e-01 3.351982e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 678 918 CG1_Lyso_87 NH1_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 919 CG1_Lyso_87 NH2_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 678 920 @@ -42329,7 +47290,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 N_Lyso_88 1 0.000000e+00 5.165314e-06 ; 0.362597 -5.165314e-06 9.996309e-01 9.822965e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 682 CG2_Lyso_87 CA_Lyso_88 1 0.000000e+00 3.033708e-05 ; 0.420240 -3.033708e-05 9.938555e-01 7.619708e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 683 CG2_Lyso_87 CB_Lyso_88 1 0.000000e+00 3.443517e-05 ; 0.424701 -3.443517e-05 2.354349e-01 1.778860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 684 - CG2_Lyso_87 C_Lyso_88 1 0.000000e+00 7.272634e-06 ; 0.373085 -7.272634e-06 6.826250e-05 3.229308e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 692 + CG2_Lyso_87 CG_Lyso_88 1 0.000000e+00 3.879927e-06 ; 0.354053 -3.879927e-06 0.000000e+00 4.170361e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 685 + CG2_Lyso_87 CD1_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 686 + CG2_Lyso_87 CD2_Lyso_88 1 0.000000e+00 7.852110e-06 ; 0.375476 -7.852110e-06 0.000000e+00 3.625466e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 687 + CG2_Lyso_87 CE1_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 688 + CG2_Lyso_87 CE2_Lyso_88 1 0.000000e+00 5.470202e-06 ; 0.364334 -5.470202e-06 0.000000e+00 2.522935e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 689 + CG2_Lyso_87 CZ_Lyso_88 1 0.000000e+00 3.613544e-06 ; 0.351961 -3.613544e-06 0.000000e+00 1.957181e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 690 + CG2_Lyso_87 OH_Lyso_88 1 0.000000e+00 2.295255e-06 ; 0.338898 -2.295255e-06 0.000000e+00 2.866275e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 679 691 + CG2_Lyso_87 C_Lyso_88 1 0.000000e+00 4.568197e-06 ; 0.358904 -4.568197e-06 0.000000e+00 2.014560e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 692 + CG2_Lyso_87 O_Lyso_88 1 0.000000e+00 2.695070e-06 ; 0.343464 -2.695070e-06 0.000000e+00 1.256329e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 693 + CG2_Lyso_87 N_Lyso_89 1 0.000000e+00 2.737850e-06 ; 0.343915 -2.737850e-06 0.000000e+00 5.530429e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 694 + CG2_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.090291e-05 ; 0.407396 -2.090291e-05 0.000000e+00 9.601361e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 695 + CG2_Lyso_87 CB_Lyso_89 1 0.000000e+00 1.122728e-05 ; 0.386832 -1.122728e-05 0.000000e+00 4.222581e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 696 + CG2_Lyso_87 CG_Lyso_89 1 0.000000e+00 4.457402e-06 ; 0.358171 -4.457402e-06 0.000000e+00 3.504918e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 697 + CG2_Lyso_87 OD1_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 679 698 + CG2_Lyso_87 OD2_Lyso_89 1 0.000000e+00 2.626825e-06 ; 0.342730 -2.626825e-06 0.000000e+00 2.354498e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 679 699 + CG2_Lyso_87 C_Lyso_89 1 0.000000e+00 3.016039e-06 ; 0.346699 -3.016039e-06 0.000000e+00 1.812874e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 700 + CG2_Lyso_87 O_Lyso_89 1 0.000000e+00 4.661458e-06 ; 0.359509 -4.661458e-06 0.000000e+00 2.507133e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 701 + CG2_Lyso_87 N_Lyso_90 1 0.000000e+00 3.103253e-06 ; 0.347524 -3.103253e-06 0.000000e+00 3.403205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 702 CG2_Lyso_87 CA_Lyso_90 1 0.000000e+00 1.081047e-05 ; 0.385615 -1.081047e-05 4.022745e-03 1.218269e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 703 CG2_Lyso_87 CB_Lyso_90 1 5.134901e-03 6.394246e-05 ; 0.481441 1.030896e-01 9.456771e-02 1.300846e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 704 CG2_Lyso_87 OG_Lyso_90 1 6.262954e-04 1.316260e-06 ; 0.357899 7.450005e-02 2.420794e-02 5.772487e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 679 705 @@ -42339,10 +47317,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 CD1_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 712 CG2_Lyso_87 CD2_Lyso_91 1 9.375112e-04 1.788304e-06 ; 0.352163 1.228716e-01 4.685897e-02 4.405125e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 713 CG2_Lyso_87 CB_Lyso_99 1 3.946767e-03 4.352531e-05 ; 0.471791 8.947075e-02 8.059982e-03 7.029250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 679 770 - CG2_Lyso_87 CA_Lyso_115 1 0.000000e+00 2.757760e-05 ; 0.416914 -2.757760e-05 5.000675e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 884 - CG2_Lyso_87 CB_Lyso_115 1 0.000000e+00 3.428040e-05 ; 0.424542 -3.428040e-05 7.883500e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 885 - CG2_Lyso_87 O_Lyso_115 1 0.000000e+00 2.003520e-06 ; 0.335081 -2.003520e-06 1.640250e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 889 - CG2_Lyso_87 N_Lyso_118 1 0.000000e+00 3.344121e-06 ; 0.349696 -3.344121e-06 3.434450e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 904 CG2_Lyso_87 CA_Lyso_118 1 4.693483e-03 1.621188e-05 ; 0.388797 3.397012e-01 9.942674e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 905 CG2_Lyso_87 CB_Lyso_118 1 3.099228e-03 7.073794e-06 ; 0.362855 3.394647e-01 9.897524e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 906 CG2_Lyso_87 CG_Lyso_118 1 5.834720e-03 2.510670e-05 ; 0.403300 3.389927e-01 9.808041e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 679 907 @@ -42355,7 +47329,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 CB_Lyso_119 1 1.917116e-03 6.390160e-06 ; 0.386495 1.437887e-01 2.292281e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 914 CG2_Lyso_87 CG_Lyso_119 1 1.320812e-03 3.369308e-06 ; 0.369644 1.294438e-01 1.739354e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 915 CG2_Lyso_87 CD_Lyso_119 1 9.665554e-04 2.111918e-06 ; 0.360226 1.105902e-01 1.210120e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 679 916 - CG2_Lyso_87 NE_Lyso_119 1 0.000000e+00 3.034610e-06 ; 0.346877 -3.034610e-06 7.185825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 917 CG2_Lyso_87 CZ_Lyso_119 1 3.217036e-03 1.582109e-05 ; 0.412379 1.635368e-01 3.351982e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 679 918 CG2_Lyso_87 NH1_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 919 CG2_Lyso_87 NH2_Lyso_119 1 6.308475e-04 5.690136e-07 ; 0.310837 1.748502e-01 4.167234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 679 920 @@ -42375,29 +47348,31 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_87 OE1_Lyso_122 1 1.025758e-03 7.987652e-07 ; 0.303316 3.293144e-01 8.141425e-01 2.501750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 679 944 CG2_Lyso_87 NE2_Lyso_122 1 2.181405e-03 4.342087e-06 ; 0.354672 2.739769e-01 2.807026e-01 1.084000e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 679 945 C_Lyso_87 CG_Lyso_88 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.595422e-01 9.464812e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 685 - C_Lyso_87 CD1_Lyso_88 1 0.000000e+00 4.482057e-06 ; 0.358335 -4.482057e-06 1.571027e-03 5.079800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 686 - C_Lyso_87 CD2_Lyso_88 1 0.000000e+00 4.482057e-06 ; 0.358335 -4.482057e-06 1.571027e-03 5.079800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 687 + C_Lyso_87 CD1_Lyso_88 1 0.000000e+00 4.461540e-06 ; 0.358198 -4.461540e-06 0.000000e+00 5.097413e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 686 + C_Lyso_87 CD2_Lyso_88 1 0.000000e+00 4.461540e-06 ; 0.358198 -4.461540e-06 0.000000e+00 5.097413e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 687 + C_Lyso_87 CE1_Lyso_88 1 0.000000e+00 1.908445e-06 ; 0.333726 -1.908445e-06 0.000000e+00 9.526830e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 688 + C_Lyso_87 CE2_Lyso_88 1 0.000000e+00 1.908445e-06 ; 0.333726 -1.908445e-06 0.000000e+00 9.526830e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 689 + C_Lyso_87 CZ_Lyso_88 1 0.000000e+00 9.260977e-07 ; 0.314211 -9.260977e-07 0.000000e+00 1.002178e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 690 C_Lyso_87 O_Lyso_88 1 0.000000e+00 4.800133e-06 ; 0.360389 -4.800133e-06 9.999912e-01 8.891564e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 693 C_Lyso_87 N_Lyso_89 1 0.000000e+00 7.401647e-07 ; 0.308397 -7.401647e-07 9.999797e-01 9.449557e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 694 C_Lyso_87 CA_Lyso_89 1 0.000000e+00 3.100045e-06 ; 0.347494 -3.100045e-06 1.000000e+00 7.464924e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 695 C_Lyso_87 CB_Lyso_89 1 3.451329e-03 2.609089e-05 ; 0.443014 1.141363e-01 8.737678e-01 9.717671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 696 + C_Lyso_87 CG_Lyso_89 1 0.000000e+00 1.593528e-06 ; 0.328748 -1.593528e-06 0.000000e+00 4.628253e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 697 + C_Lyso_87 OD1_Lyso_89 1 0.000000e+00 4.060634e-07 ; 0.293348 -4.060634e-07 0.000000e+00 2.720111e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 680 698 + C_Lyso_87 OD2_Lyso_89 1 0.000000e+00 4.060634e-07 ; 0.293348 -4.060634e-07 0.000000e+00 2.720111e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 680 699 C_Lyso_87 C_Lyso_89 1 3.562054e-03 1.669452e-05 ; 0.409084 1.900059e-01 9.768328e-01 2.523168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 700 + C_Lyso_87 O_Lyso_89 1 0.000000e+00 4.609443e-07 ; 0.296463 -4.609443e-07 0.000000e+00 2.303308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 701 C_Lyso_87 N_Lyso_90 1 1.713713e-03 2.585077e-06 ; 0.338654 2.840158e-01 9.955870e-01 4.212762e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 702 C_Lyso_87 CA_Lyso_90 1 5.139132e-03 2.478602e-05 ; 0.411042 2.663869e-01 9.936617e-01 5.902700e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 703 C_Lyso_87 CB_Lyso_90 1 4.298353e-03 1.724362e-05 ; 0.398616 2.678648e-01 9.417438e-01 5.437435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 704 C_Lyso_87 OG_Lyso_90 1 1.461589e-03 1.963235e-06 ; 0.332168 2.720310e-01 5.747340e-01 3.062752e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 680 705 C_Lyso_87 C_Lyso_90 1 6.875841e-03 4.188565e-05 ; 0.427356 2.821801e-01 3.287009e-01 2.809500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 680 706 - C_Lyso_87 O_Lyso_90 1 0.000000e+00 1.030341e-06 ; 0.317016 -1.030341e-06 2.882400e-04 3.620375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 680 707 C_Lyso_87 N_Lyso_91 1 4.427904e-03 1.528298e-05 ; 0.388748 3.207218e-01 6.900687e-01 2.502000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 708 C_Lyso_87 CA_Lyso_91 1 1.425447e-02 1.566323e-04 ; 0.471507 3.243103e-01 7.394034e-01 1.247375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 709 C_Lyso_87 CB_Lyso_91 1 8.130267e-03 4.985587e-05 ; 0.427827 3.314617e-01 8.484878e-01 2.661450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 710 C_Lyso_87 CG_Lyso_91 1 4.213125e-03 1.305485e-05 ; 0.381822 3.399201e-01 9.984637e-01 3.670100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 711 C_Lyso_87 CD1_Lyso_91 1 4.905373e-03 1.779018e-05 ; 0.391969 3.381455e-01 9.649442e-01 2.470150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 680 712 C_Lyso_87 CD2_Lyso_91 1 4.905373e-03 1.779018e-05 ; 0.391969 3.381455e-01 9.649442e-01 2.470150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 680 713 - C_Lyso_87 CG_Lyso_96 1 0.000000e+00 6.821246e-06 ; 0.371098 -6.821246e-06 8.710375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 750 - C_Lyso_87 CD_Lyso_96 1 0.000000e+00 7.629576e-06 ; 0.374578 -7.629576e-06 3.779425e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 751 - C_Lyso_87 CB_Lyso_121 1 0.000000e+00 7.249761e-06 ; 0.372987 -7.249761e-06 5.595100e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 933 - C_Lyso_87 N_Lyso_122 1 0.000000e+00 1.809436e-06 ; 0.332248 -1.809436e-06 3.899425e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 680 939 C_Lyso_87 CA_Lyso_122 1 1.211274e-02 1.210553e-04 ; 0.464113 3.029990e-01 4.906632e-01 1.432750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 680 940 C_Lyso_87 CB_Lyso_122 1 8.836383e-03 6.810914e-05 ; 0.444449 2.866049e-01 3.579141e-01 9.667500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 941 C_Lyso_87 CG_Lyso_122 1 8.367595e-03 5.856028e-05 ; 0.437355 2.989084e-01 4.535226e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 680 942 @@ -42406,13 +47381,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_87 NE2_Lyso_122 1 2.251499e-03 7.199887e-06 ; 0.383833 1.760182e-01 4.261957e-02 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 680 945 O_Lyso_87 O_Lyso_87 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 681 O_Lyso_87 CB_Lyso_88 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999909e-01 9.999472e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 684 + O_Lyso_87 CG_Lyso_88 1 0.000000e+00 1.935908e-06 ; 0.334124 -1.935908e-06 0.000000e+00 4.058749e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 685 + O_Lyso_87 CD1_Lyso_88 1 0.000000e+00 3.390509e-06 ; 0.350097 -3.390509e-06 0.000000e+00 2.201195e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 686 + O_Lyso_87 CD2_Lyso_88 1 0.000000e+00 3.390509e-06 ; 0.350097 -3.390509e-06 0.000000e+00 2.201195e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 687 + O_Lyso_87 CE1_Lyso_88 1 0.000000e+00 7.594241e-07 ; 0.309058 -7.594241e-07 0.000000e+00 4.126791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 688 + O_Lyso_87 CE2_Lyso_88 1 0.000000e+00 7.594241e-07 ; 0.309058 -7.594241e-07 0.000000e+00 4.126791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 689 + O_Lyso_87 CZ_Lyso_88 1 0.000000e+00 4.925296e-07 ; 0.298105 -4.925296e-07 0.000000e+00 1.236574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 690 O_Lyso_87 C_Lyso_88 1 0.000000e+00 3.492854e-07 ; 0.289689 -3.492854e-07 9.999941e-01 9.781128e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 692 O_Lyso_87 O_Lyso_88 1 0.000000e+00 2.630110e-06 ; 0.342766 -2.630110e-06 9.999824e-01 8.528198e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 693 O_Lyso_87 N_Lyso_89 1 0.000000e+00 1.052509e-06 ; 0.317579 -1.052509e-06 9.995249e-01 5.731807e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 694 O_Lyso_87 CA_Lyso_89 1 0.000000e+00 2.148980e-06 ; 0.337044 -2.148980e-06 9.985009e-01 4.253655e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 695 O_Lyso_87 CB_Lyso_89 1 0.000000e+00 9.243305e-06 ; 0.380615 -9.243305e-06 2.461228e-01 1.061754e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 696 - O_Lyso_87 OD1_Lyso_89 1 0.000000e+00 8.266146e-06 ; 0.377087 -8.266146e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 698 - O_Lyso_87 OD2_Lyso_89 1 0.000000e+00 8.266146e-06 ; 0.377087 -8.266146e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 699 + O_Lyso_87 CG_Lyso_89 1 0.000000e+00 7.828984e-07 ; 0.309843 -7.828984e-07 0.000000e+00 1.036257e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 697 + O_Lyso_87 OD1_Lyso_89 1 0.000000e+00 7.865011e-06 ; 0.375527 -7.865011e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 698 + O_Lyso_87 OD2_Lyso_89 1 0.000000e+00 7.865011e-06 ; 0.375527 -7.865011e-06 4.889800e-04 2.046838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 681 699 O_Lyso_87 C_Lyso_89 1 1.555441e-03 2.743005e-06 ; 0.347586 2.205060e-01 9.843516e-01 1.413798e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 700 O_Lyso_87 O_Lyso_89 1 2.892825e-03 1.919513e-05 ; 0.433489 1.089917e-01 4.350027e-01 5.341353e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 701 O_Lyso_87 N_Lyso_90 1 3.291583e-04 9.860860e-08 ; 0.258673 2.746850e-01 9.972582e-01 5.049787e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 702 @@ -42427,7 +47409,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 CG_Lyso_91 1 1.186587e-03 1.035300e-06 ; 0.309120 3.399954e-01 9.999116e-01 5.869725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 711 O_Lyso_87 CD1_Lyso_91 1 1.785103e-03 2.360104e-06 ; 0.331292 3.375479e-01 9.539117e-01 5.348575e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 681 712 O_Lyso_87 CD2_Lyso_91 1 1.785103e-03 2.360104e-06 ; 0.331292 3.375479e-01 9.539117e-01 5.348575e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 681 713 - O_Lyso_87 C_Lyso_91 1 0.000000e+00 1.057014e-06 ; 0.317692 -1.057014e-06 2.334025e-04 1.773250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 714 O_Lyso_87 O_Lyso_91 1 2.365649e-03 1.387429e-05 ; 0.424662 1.008393e-01 1.003092e-02 1.874725e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 715 O_Lyso_87 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 720 O_Lyso_87 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 721 @@ -42435,8 +47416,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 728 O_Lyso_87 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 735 O_Lyso_87 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 746 - O_Lyso_87 CG_Lyso_96 1 0.000000e+00 2.129072e-06 ; 0.336782 -2.129072e-06 9.971325e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 750 - O_Lyso_87 CD_Lyso_96 1 0.000000e+00 2.196234e-06 ; 0.337655 -2.196234e-06 8.018225e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 751 O_Lyso_87 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 757 O_Lyso_87 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 762 O_Lyso_87 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 767 @@ -42467,18 +47446,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 911 O_Lyso_87 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 922 O_Lyso_87 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 930 - O_Lyso_87 CA_Lyso_121 1 0.000000e+00 5.804144e-06 ; 0.366138 -5.804144e-06 1.070125e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 932 - O_Lyso_87 CB_Lyso_121 1 0.000000e+00 2.376540e-06 ; 0.339882 -2.376540e-06 4.465900e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 933 - O_Lyso_87 C_Lyso_121 1 0.000000e+00 8.579336e-07 ; 0.312216 -8.579336e-07 1.127575e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 937 O_Lyso_87 O_Lyso_121 1 4.864084e-03 2.702799e-05 ; 0.420858 2.188408e-01 9.715738e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 938 - O_Lyso_87 N_Lyso_122 1 0.000000e+00 5.089467e-07 ; 0.298921 -5.089467e-07 9.702650e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 681 939 O_Lyso_87 CA_Lyso_122 1 5.937817e-03 2.972830e-05 ; 0.413610 2.964992e-01 4.329775e-01 1.362750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 681 940 O_Lyso_87 CB_Lyso_122 1 4.117336e-03 1.841390e-05 ; 0.405902 2.301584e-01 1.207972e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 941 O_Lyso_87 CG_Lyso_122 1 2.330828e-03 5.440688e-06 ; 0.364215 2.496356e-01 1.757224e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 681 942 O_Lyso_87 CD_Lyso_122 1 3.774067e-04 3.890517e-07 ; 0.317833 9.152756e-02 8.385380e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 681 943 O_Lyso_87 OE1_Lyso_122 1 1.152408e-03 1.663337e-06 ; 0.336173 1.996054e-01 6.710062e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 944 O_Lyso_87 NE2_Lyso_122 1 6.871909e-04 9.149673e-07 ; 0.331682 1.290295e-01 1.725543e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 681 945 - O_Lyso_87 O_Lyso_122 1 0.000000e+00 3.905835e-06 ; 0.354250 -3.905835e-06 1.998450e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 681 947 + O_Lyso_87 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 947 O_Lyso_87 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 953 O_Lyso_87 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 956 O_Lyso_87 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 681 965 @@ -42533,19 +47508,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_87 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 681 1284 N_Lyso_88 CD1_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.021520e-01 8.290004e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 686 N_Lyso_88 CD2_Lyso_88 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.923630e-01 8.270210e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 687 + N_Lyso_88 CE1_Lyso_88 1 0.000000e+00 1.339082e-06 ; 0.324017 -1.339082e-06 0.000000e+00 2.410912e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 688 + N_Lyso_88 CE2_Lyso_88 1 0.000000e+00 1.339082e-06 ; 0.324017 -1.339082e-06 0.000000e+00 2.410912e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 689 + N_Lyso_88 CZ_Lyso_88 1 0.000000e+00 6.866391e-07 ; 0.306474 -6.866391e-07 0.000000e+00 1.965388e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 690 N_Lyso_88 CA_Lyso_89 1 0.000000e+00 4.474208e-06 ; 0.358283 -4.474208e-06 9.999775e-01 9.999325e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 695 N_Lyso_88 CB_Lyso_89 1 2.064087e-03 1.418088e-05 ; 0.436009 7.510917e-02 7.089675e-01 1.670864e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 696 + N_Lyso_88 CG_Lyso_89 1 0.000000e+00 8.541506e-07 ; 0.312101 -8.541506e-07 0.000000e+00 3.440480e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 697 + N_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.279716e-07 ; 0.279570 -2.279716e-07 0.000000e+00 1.956021e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 682 698 + N_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.279716e-07 ; 0.279570 -2.279716e-07 0.000000e+00 1.956021e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 682 699 N_Lyso_88 C_Lyso_89 1 1.548876e-03 7.997953e-06 ; 0.415745 7.498843e-02 2.037369e-01 4.812752e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 682 700 + N_Lyso_88 O_Lyso_89 1 0.000000e+00 2.486479e-07 ; 0.281600 -2.486479e-07 0.000000e+00 2.179643e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 682 701 N_Lyso_88 N_Lyso_90 1 3.125677e-03 1.018348e-05 ; 0.385028 2.398458e-01 7.084890e-01 7.013717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 682 702 N_Lyso_88 CA_Lyso_90 1 1.074102e-02 1.175526e-04 ; 0.471192 2.453572e-01 4.290297e-01 3.819830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 703 - N_Lyso_88 OG_Lyso_90 1 0.000000e+00 8.978274e-07 ; 0.313400 -8.978274e-07 1.415450e-04 1.394197e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 682 705 N_Lyso_88 CA_Lyso_91 1 7.007816e-03 7.969171e-05 ; 0.474211 1.540608e-01 2.793261e-02 2.400750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 709 N_Lyso_88 CB_Lyso_91 1 7.089520e-03 4.628374e-05 ; 0.432317 2.714846e-01 2.675587e-01 1.628900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 710 N_Lyso_88 CG_Lyso_91 1 6.412435e-03 3.040837e-05 ; 0.409885 3.380593e-01 9.633443e-01 3.385450e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 682 711 N_Lyso_88 CD1_Lyso_91 1 5.001078e-03 1.937567e-05 ; 0.396307 3.227087e-01 7.169632e-01 3.165725e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 682 712 N_Lyso_88 CD2_Lyso_91 1 5.001078e-03 1.937567e-05 ; 0.396307 3.227087e-01 7.169632e-01 3.165725e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 682 713 - N_Lyso_88 CG_Lyso_96 1 0.000000e+00 4.689853e-06 ; 0.359691 -4.689853e-06 2.371650e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 750 - N_Lyso_88 CD_Lyso_96 1 0.000000e+00 5.422319e-06 ; 0.364068 -5.422319e-06 6.440250e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 682 751 CA_Lyso_88 CE1_Lyso_88 1 0.000000e+00 1.848392e-05 ; 0.403242 -1.848392e-05 9.999913e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 688 CA_Lyso_88 CE2_Lyso_88 1 0.000000e+00 1.848392e-05 ; 0.403242 -1.848392e-05 9.999913e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 689 CA_Lyso_88 CZ_Lyso_88 1 0.000000e+00 1.544164e-05 ; 0.397244 -1.544164e-05 1.000000e+00 9.995291e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 690 @@ -42560,6 +47539,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_88 CB_Lyso_90 1 6.837220e-03 1.457543e-04 ; 0.526571 8.018217e-02 6.816098e-01 1.456987e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 704 CA_Lyso_88 OG_Lyso_90 1 0.000000e+00 3.484120e-05 ; 0.425116 -3.484120e-05 2.526250e-02 5.066918e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 683 705 CA_Lyso_88 C_Lyso_90 1 9.657611e-03 1.264552e-04 ; 0.485487 1.843923e-01 7.546794e-01 2.171706e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 683 706 + CA_Lyso_88 O_Lyso_90 1 0.000000e+00 2.540063e-06 ; 0.341772 -2.540063e-06 0.000000e+00 3.089735e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 683 707 CA_Lyso_88 N_Lyso_91 1 5.759471e-03 2.662018e-05 ; 0.408136 3.115259e-01 9.994150e-01 2.490765e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 708 CA_Lyso_88 CA_Lyso_91 1 1.068281e-02 1.065187e-04 ; 0.463935 2.678457e-01 1.000000e+00 5.775917e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 683 709 CA_Lyso_88 CB_Lyso_91 1 4.419972e-03 1.771393e-05 ; 0.398550 2.757174e-01 9.999851e-01 4.963995e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 710 @@ -42577,7 +47557,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_88 NH1_Lyso_96 1 8.527043e-03 5.546376e-05 ; 0.432051 3.277386e-01 7.898262e-01 8.473250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 754 CA_Lyso_88 NH2_Lyso_96 1 8.527043e-03 5.546376e-05 ; 0.432051 3.277386e-01 7.898262e-01 8.473250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 683 755 CA_Lyso_88 CB_Lyso_99 1 1.624698e-02 3.011101e-04 ; 0.514429 2.191595e-01 9.775501e-02 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 683 770 - CA_Lyso_88 CG_Lyso_122 1 0.000000e+00 4.888347e-05 ; 0.437284 -4.888347e-05 4.306000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 683 942 CB_Lyso_88 CZ_Lyso_88 1 0.000000e+00 6.807101e-06 ; 0.371034 -6.807101e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 690 CB_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.904413e-05 ; 0.418718 -2.904413e-05 9.999803e-01 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 695 CB_Lyso_88 CB_Lyso_89 1 0.000000e+00 1.790840e-05 ; 0.402181 -1.790840e-05 9.415418e-01 4.801185e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 696 @@ -42585,11 +47564,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.128282e-05 ; 0.386992 -1.128282e-05 3.503793e-02 3.474455e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 698 CB_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.128282e-05 ; 0.386992 -1.128282e-05 3.503793e-02 3.474455e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 699 CB_Lyso_88 C_Lyso_89 1 0.000000e+00 9.689218e-05 ; 0.462939 -9.689218e-05 3.074557e-02 6.888576e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 700 + CB_Lyso_88 O_Lyso_89 1 0.000000e+00 2.074702e-06 ; 0.336057 -2.074702e-06 0.000000e+00 3.287266e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 684 701 + CB_Lyso_88 N_Lyso_90 1 0.000000e+00 3.416276e-06 ; 0.350318 -3.416276e-06 0.000000e+00 1.199779e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 684 702 + CB_Lyso_88 CA_Lyso_90 1 0.000000e+00 2.827899e-05 ; 0.417787 -2.827899e-05 0.000000e+00 1.660623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 703 + CB_Lyso_88 CB_Lyso_90 1 0.000000e+00 1.432042e-05 ; 0.394757 -1.432042e-05 0.000000e+00 9.368038e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 704 + CB_Lyso_88 OG_Lyso_90 1 0.000000e+00 4.935803e-06 ; 0.361227 -4.935803e-06 0.000000e+00 4.761131e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 684 705 + CB_Lyso_88 C_Lyso_90 1 0.000000e+00 3.623235e-06 ; 0.352039 -3.623235e-06 0.000000e+00 2.626430e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 706 + CB_Lyso_88 O_Lyso_90 1 0.000000e+00 3.772195e-06 ; 0.353223 -3.772195e-06 0.000000e+00 3.495419e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 684 707 + CB_Lyso_88 N_Lyso_91 1 0.000000e+00 3.988026e-06 ; 0.354865 -3.988026e-06 0.000000e+00 2.510395e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 684 708 CB_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.204392e-04 ; 0.471408 -1.204392e-04 3.214959e-02 9.522902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 709 CB_Lyso_88 CB_Lyso_91 1 1.240961e-02 1.671034e-04 ; 0.487758 2.303939e-01 4.387425e-01 5.209720e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 710 CB_Lyso_88 CG_Lyso_91 1 1.095658e-02 1.392065e-04 ; 0.483056 2.155908e-01 7.206369e-01 1.137707e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 711 CB_Lyso_88 CD1_Lyso_91 1 6.667861e-03 4.652520e-05 ; 0.437136 2.389048e-01 5.527887e-01 5.572355e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 684 712 CB_Lyso_88 CD2_Lyso_91 1 6.667861e-03 4.652520e-05 ; 0.437136 2.389048e-01 5.527887e-01 5.572355e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 684 713 + CB_Lyso_88 CG_Lyso_92 1 0.000000e+00 6.565712e-06 ; 0.369919 -6.565712e-06 0.000000e+00 1.830592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 684 719 + CB_Lyso_88 OD1_Lyso_92 1 0.000000e+00 1.672192e-06 ; 0.330071 -1.672192e-06 0.000000e+00 1.695222e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 720 + CB_Lyso_88 OD2_Lyso_92 1 0.000000e+00 1.672192e-06 ; 0.330071 -1.672192e-06 0.000000e+00 1.695222e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 684 721 CB_Lyso_88 CA_Lyso_96 1 1.465937e-02 3.356184e-04 ; 0.532871 1.600755e-01 3.135999e-02 2.663500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 684 748 CB_Lyso_88 CB_Lyso_96 1 6.683749e-03 1.063324e-04 ; 0.501504 1.050303e-01 1.087339e-02 4.712500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 749 CB_Lyso_88 CG_Lyso_96 1 1.466684e-02 1.636588e-04 ; 0.472716 3.286045e-01 8.030969e-01 3.511000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 684 750 @@ -42604,9 +47594,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_88 N_Lyso_89 1 0.000000e+00 4.574019e-06 ; 0.358942 -4.574019e-06 9.999278e-01 8.336600e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 694 CG_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.337818e-05 ; 0.411214 -2.337818e-05 9.851861e-01 4.818874e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 695 CG_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.729823e-06 ; 0.352891 -3.729823e-06 1.771537e-03 4.986458e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 696 + CG_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.063215e-06 ; 0.317847 -1.063215e-06 0.000000e+00 1.029706e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 685 697 CG_Lyso_88 OD1_Lyso_89 1 0.000000e+00 2.259044e-07 ; 0.279358 -2.259044e-07 2.748785e-03 6.257922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 685 698 CG_Lyso_88 OD2_Lyso_89 1 0.000000e+00 2.259044e-07 ; 0.279358 -2.259044e-07 2.748785e-03 6.257922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 685 699 - CG_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.865295e-05 ; 0.403548 -1.865295e-05 8.695250e-05 6.844125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 709 + CG_Lyso_88 C_Lyso_89 1 0.000000e+00 2.078320e-06 ; 0.336106 -2.078320e-06 0.000000e+00 1.505939e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 685 700 + CG_Lyso_88 O_Lyso_89 1 0.000000e+00 8.309197e-07 ; 0.311384 -8.309197e-07 0.000000e+00 1.391833e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 685 701 + CG_Lyso_88 N_Lyso_90 1 0.000000e+00 6.424147e-07 ; 0.304779 -6.424147e-07 0.000000e+00 1.068430e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 702 + CG_Lyso_88 CA_Lyso_90 1 0.000000e+00 6.994426e-06 ; 0.371874 -6.994426e-06 0.000000e+00 2.801227e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 703 + CG_Lyso_88 CB_Lyso_90 1 0.000000e+00 3.348750e-06 ; 0.349736 -3.348750e-06 0.000000e+00 2.060169e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 704 + CG_Lyso_88 OG_Lyso_90 1 0.000000e+00 5.801484e-07 ; 0.302200 -5.801484e-07 0.000000e+00 1.102300e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 685 705 + CG_Lyso_88 O_Lyso_90 1 0.000000e+00 9.937117e-07 ; 0.316062 -9.937117e-07 0.000000e+00 5.390713e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 685 707 CG_Lyso_88 CB_Lyso_91 1 8.141675e-03 7.621485e-05 ; 0.459079 2.174343e-01 9.456308e-02 1.016575e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 710 CG_Lyso_88 CG_Lyso_91 1 1.044574e-02 1.180446e-04 ; 0.473716 2.310851e-01 2.113060e-01 2.475940e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 685 711 CG_Lyso_88 CD1_Lyso_91 1 5.431827e-03 3.005493e-05 ; 0.420560 2.454235e-01 2.016652e-01 1.793220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 712 @@ -42620,18 +47617,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_88 NH1_Lyso_96 1 3.323612e-03 9.330471e-06 ; 0.375591 2.959764e-01 4.286431e-01 7.502500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 754 CG_Lyso_88 NH2_Lyso_96 1 3.323612e-03 9.330471e-06 ; 0.375591 2.959764e-01 4.286431e-01 7.502500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 685 755 CG_Lyso_88 CB_Lyso_99 1 5.286394e-03 4.539780e-05 ; 0.452528 1.538949e-01 2.784358e-02 1.843750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 770 - CG_Lyso_88 CG1_Lyso_100 1 0.000000e+00 1.256041e-05 ; 0.390466 -1.256041e-05 2.320000e-06 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 685 776 - CG_Lyso_88 CD_Lyso_100 1 0.000000e+00 5.637561e-06 ; 0.365251 -5.637561e-06 4.080025e-04 1.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 685 778 CD1_Lyso_88 C_Lyso_88 1 0.000000e+00 1.357629e-06 ; 0.324388 -1.357629e-06 1.000000e+00 8.957346e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 692 CD1_Lyso_88 O_Lyso_88 1 0.000000e+00 3.100205e-06 ; 0.347496 -3.100205e-06 9.995730e-01 2.755291e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 693 CD1_Lyso_88 N_Lyso_89 1 0.000000e+00 6.058198e-06 ; 0.367447 -6.058198e-06 9.722526e-01 3.735815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 686 694 CD1_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.404175e-05 ; 0.394111 -1.404175e-05 9.545252e-01 2.962690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 695 - CD1_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.049345e-05 ; 0.406725 -2.049345e-05 1.143234e-01 6.081917e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 696 - CD1_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.622690e-05 ; 0.415173 -2.622690e-05 4.662120e-02 1.789118e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 697 + CD1_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.983336e-06 ; 0.361515 -4.983336e-06 0.000000e+00 6.446448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 696 + CD1_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.872668e-06 ; 0.333200 -1.872668e-06 0.000000e+00 1.819874e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 697 CD1_Lyso_88 OD1_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 686 698 CD1_Lyso_88 OD2_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 686 699 - CD1_Lyso_88 C_Lyso_89 1 0.000000e+00 4.823830e-06 ; 0.360537 -4.823830e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 700 - CD1_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.694256e-05 ; 0.400327 -1.694256e-05 2.113625e-04 1.486025e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 709 + CD1_Lyso_88 C_Lyso_89 1 0.000000e+00 2.450442e-06 ; 0.340751 -2.450442e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 700 + CD1_Lyso_88 O_Lyso_89 1 0.000000e+00 2.014829e-06 ; 0.335238 -2.014829e-06 0.000000e+00 1.354047e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 701 + CD1_Lyso_88 N_Lyso_90 1 0.000000e+00 9.436224e-07 ; 0.314702 -9.436224e-07 0.000000e+00 2.092961e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 686 702 + CD1_Lyso_88 CA_Lyso_90 1 0.000000e+00 1.045461e-05 ; 0.384541 -1.045461e-05 0.000000e+00 5.821454e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 703 + CD1_Lyso_88 CB_Lyso_90 1 0.000000e+00 6.432703e-06 ; 0.369289 -6.432703e-06 0.000000e+00 3.494859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 704 + CD1_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.934985e-06 ; 0.334110 -1.934985e-06 0.000000e+00 1.614568e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 686 705 + CD1_Lyso_88 C_Lyso_90 1 0.000000e+00 2.858898e-06 ; 0.345157 -2.858898e-06 0.000000e+00 2.775117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 706 + CD1_Lyso_88 O_Lyso_90 1 0.000000e+00 9.941191e-07 ; 0.316072 -9.941191e-07 0.000000e+00 5.408117e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 707 CD1_Lyso_88 CB_Lyso_91 1 8.750050e-03 7.297230e-05 ; 0.450323 2.623029e-01 2.242268e-01 1.302655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 710 CD1_Lyso_88 CG_Lyso_91 1 7.510923e-03 6.769282e-05 ; 0.456186 2.083454e-01 3.172582e-01 5.758055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 711 CD1_Lyso_88 CD1_Lyso_91 1 2.771573e-03 7.745240e-06 ; 0.375305 2.479465e-01 4.140633e-01 3.507397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 712 @@ -42648,21 +47649,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_88 O_Lyso_96 1 2.454478e-03 7.088093e-06 ; 0.377365 2.124852e-01 8.597306e-02 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 686 757 CD1_Lyso_88 CA_Lyso_99 1 1.244105e-02 1.586663e-04 ; 0.483361 2.438760e-01 1.572876e-01 5.000750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 769 CD1_Lyso_88 CB_Lyso_99 1 4.024471e-03 1.261501e-05 ; 0.382557 3.209742e-01 6.934295e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 770 - CD1_Lyso_88 C_Lyso_99 1 0.000000e+00 3.484285e-06 ; 0.350894 -3.484285e-06 1.549375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 686 771 - CD1_Lyso_88 CA_Lyso_100 1 0.000000e+00 2.094115e-05 ; 0.407458 -2.094115e-05 2.761500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 774 - CD1_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.596585e-05 ; 0.398351 -1.596585e-05 3.343950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 686 775 CD1_Lyso_88 CG1_Lyso_100 1 9.256092e-03 7.509097e-05 ; 0.448257 2.852382e-01 3.486236e-01 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 686 776 CD1_Lyso_88 CD_Lyso_100 1 6.533070e-03 4.072184e-05 ; 0.428994 2.620277e-01 2.230426e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 686 778 CD2_Lyso_88 C_Lyso_88 1 0.000000e+00 1.357629e-06 ; 0.324388 -1.357629e-06 1.000000e+00 8.957346e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 692 CD2_Lyso_88 O_Lyso_88 1 0.000000e+00 3.100205e-06 ; 0.347496 -3.100205e-06 9.995730e-01 2.755291e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 693 CD2_Lyso_88 N_Lyso_89 1 0.000000e+00 6.058198e-06 ; 0.367447 -6.058198e-06 9.722526e-01 3.735815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 687 694 CD2_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.404175e-05 ; 0.394111 -1.404175e-05 9.545252e-01 2.962690e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 695 - CD2_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.049345e-05 ; 0.406725 -2.049345e-05 1.143234e-01 6.081917e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 696 - CD2_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.622690e-05 ; 0.415173 -2.622690e-05 4.662120e-02 1.789118e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 697 + CD2_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.983336e-06 ; 0.361515 -4.983336e-06 0.000000e+00 6.446448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 696 + CD2_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.872668e-06 ; 0.333200 -1.872668e-06 0.000000e+00 1.819874e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 697 CD2_Lyso_88 OD1_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 687 698 CD2_Lyso_88 OD2_Lyso_89 1 4.563088e-04 6.029404e-07 ; 0.331260 8.633429e-02 5.606196e-02 1.064572e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 687 699 - CD2_Lyso_88 C_Lyso_89 1 0.000000e+00 4.823830e-06 ; 0.360537 -4.823830e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 700 - CD2_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.694256e-05 ; 0.400327 -1.694256e-05 2.113625e-04 1.486025e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 709 + CD2_Lyso_88 C_Lyso_89 1 0.000000e+00 2.450442e-06 ; 0.340751 -2.450442e-06 3.660000e-06 1.247059e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 700 + CD2_Lyso_88 O_Lyso_89 1 0.000000e+00 2.014829e-06 ; 0.335238 -2.014829e-06 0.000000e+00 1.354047e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 701 + CD2_Lyso_88 N_Lyso_90 1 0.000000e+00 9.436224e-07 ; 0.314702 -9.436224e-07 0.000000e+00 2.092961e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 687 702 + CD2_Lyso_88 CA_Lyso_90 1 0.000000e+00 1.045461e-05 ; 0.384541 -1.045461e-05 0.000000e+00 5.821454e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 703 + CD2_Lyso_88 CB_Lyso_90 1 0.000000e+00 6.432703e-06 ; 0.369289 -6.432703e-06 0.000000e+00 3.494859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 704 + CD2_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.934985e-06 ; 0.334110 -1.934985e-06 0.000000e+00 1.614568e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 687 705 + CD2_Lyso_88 C_Lyso_90 1 0.000000e+00 2.858898e-06 ; 0.345157 -2.858898e-06 0.000000e+00 2.775117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 706 + CD2_Lyso_88 O_Lyso_90 1 0.000000e+00 9.941191e-07 ; 0.316072 -9.941191e-07 0.000000e+00 5.408117e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 707 CD2_Lyso_88 CB_Lyso_91 1 8.750050e-03 7.297230e-05 ; 0.450323 2.623029e-01 2.242268e-01 1.302655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 710 CD2_Lyso_88 CG_Lyso_91 1 7.510923e-03 6.769282e-05 ; 0.456186 2.083454e-01 3.172582e-01 5.758055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 711 CD2_Lyso_88 CD1_Lyso_91 1 2.771573e-03 7.745240e-06 ; 0.375305 2.479465e-01 4.140633e-01 3.507397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 712 @@ -42679,24 +47683,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_88 O_Lyso_96 1 2.454478e-03 7.088093e-06 ; 0.377365 2.124852e-01 8.597306e-02 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 687 757 CD2_Lyso_88 CA_Lyso_99 1 1.244105e-02 1.586663e-04 ; 0.483361 2.438760e-01 1.572876e-01 5.000750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 769 CD2_Lyso_88 CB_Lyso_99 1 4.024471e-03 1.261501e-05 ; 0.382557 3.209742e-01 6.934295e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 770 - CD2_Lyso_88 C_Lyso_99 1 0.000000e+00 3.484285e-06 ; 0.350894 -3.484285e-06 1.549375e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 687 771 - CD2_Lyso_88 CA_Lyso_100 1 0.000000e+00 2.094115e-05 ; 0.407458 -2.094115e-05 2.761500e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 774 - CD2_Lyso_88 CB_Lyso_100 1 0.000000e+00 1.596585e-05 ; 0.398351 -1.596585e-05 3.343950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 687 775 CD2_Lyso_88 CG1_Lyso_100 1 9.256092e-03 7.509097e-05 ; 0.448257 2.852382e-01 3.486236e-01 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 687 776 CD2_Lyso_88 CD_Lyso_100 1 6.533070e-03 4.072184e-05 ; 0.428994 2.620277e-01 2.230426e-01 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 687 778 CE1_Lyso_88 C_Lyso_88 1 1.188281e-03 4.908268e-06 ; 0.400561 7.192011e-02 9.000663e-01 2.255486e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 692 CE1_Lyso_88 O_Lyso_88 1 1.147522e-03 3.359919e-06 ; 0.378235 9.797913e-02 4.640578e-01 7.043090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 693 - CE1_Lyso_88 N_Lyso_89 1 0.000000e+00 5.306032e-06 ; 0.363411 -5.306032e-06 7.268725e-02 9.115451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 694 - CE1_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.265476e-05 ; 0.410138 -2.265476e-05 2.663774e-01 1.162054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 695 - CE1_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.221270e-06 ; 0.356550 -4.221270e-06 9.496825e-04 2.528892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 696 - CE1_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.734912e-06 ; 0.343884 -2.734912e-06 7.397675e-04 8.622602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 697 - CE1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 698 - CE1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 699 + CE1_Lyso_88 N_Lyso_89 1 0.000000e+00 1.205171e-06 ; 0.321184 -1.205171e-06 0.000000e+00 9.614890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 694 + CE1_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.045614e-05 ; 0.384545 -1.045614e-05 0.000000e+00 1.208539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 695 + CE1_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.694321e-06 ; 0.352610 -3.694321e-06 0.000000e+00 2.649569e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 696 + CE1_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.756248e-06 ; 0.331423 -1.756248e-06 0.000000e+00 8.565670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 697 + CE1_Lyso_88 OD1_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 698 + CE1_Lyso_88 OD2_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 688 699 + CE1_Lyso_88 C_Lyso_89 1 0.000000e+00 1.832681e-06 ; 0.332601 -1.832681e-06 0.000000e+00 5.593605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 700 + CE1_Lyso_88 O_Lyso_89 1 0.000000e+00 1.867611e-06 ; 0.333125 -1.867611e-06 0.000000e+00 9.846856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 701 + CE1_Lyso_88 N_Lyso_90 1 0.000000e+00 5.096388e-07 ; 0.298955 -5.096388e-07 0.000000e+00 7.087220e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 702 + CE1_Lyso_88 CA_Lyso_90 1 0.000000e+00 9.951668e-06 ; 0.382964 -9.951668e-06 0.000000e+00 4.634012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 703 + CE1_Lyso_88 CB_Lyso_90 1 0.000000e+00 7.738070e-06 ; 0.375019 -7.738070e-06 0.000000e+00 2.825684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 704 + CE1_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.962133e-06 ; 0.334498 -1.962133e-06 0.000000e+00 1.457810e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 688 705 + CE1_Lyso_88 C_Lyso_90 1 0.000000e+00 2.709597e-06 ; 0.343618 -2.709597e-06 0.000000e+00 1.905592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 706 + CE1_Lyso_88 O_Lyso_90 1 0.000000e+00 9.398226e-07 ; 0.314596 -9.398226e-07 0.000000e+00 3.519520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 707 + CE1_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.360082e-05 ; 0.393064 -1.360082e-05 0.000000e+00 1.897297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 709 CE1_Lyso_88 CB_Lyso_91 1 4.435460e-03 4.430725e-05 ; 0.464076 1.110050e-01 2.025139e-02 2.392155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 710 CE1_Lyso_88 CG_Lyso_91 1 3.941200e-03 5.233930e-05 ; 0.486631 7.419404e-02 4.409600e-02 1.057698e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 711 CE1_Lyso_88 CD1_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 712 CE1_Lyso_88 CD2_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 713 - CE1_Lyso_88 N_Lyso_96 1 0.000000e+00 1.672077e-06 ; 0.330069 -1.672077e-06 7.075975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 747 + CE1_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.649172e-06 ; 0.342972 -2.649172e-06 0.000000e+00 1.636665e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 719 CE1_Lyso_88 CA_Lyso_96 1 3.101456e-03 7.080965e-06 ; 0.362873 3.396087e-01 9.924985e-01 7.520500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 748 CE1_Lyso_88 CB_Lyso_96 1 1.770737e-03 2.305714e-06 ; 0.330452 3.399714e-01 9.994507e-01 7.814000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 749 CE1_Lyso_88 CG_Lyso_96 1 1.391738e-03 1.424216e-06 ; 0.317446 3.400000e-01 1.000000e+00 9.992250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 688 750 @@ -42707,8 +47717,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_88 NH2_Lyso_96 1 1.124227e-03 9.485569e-07 ; 0.307398 3.331077e-01 8.757932e-01 1.764175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 755 CE1_Lyso_88 C_Lyso_96 1 4.261934e-03 1.426854e-05 ; 0.386778 3.182541e-01 6.580664e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 756 CE1_Lyso_88 O_Lyso_96 1 1.873115e-03 2.813288e-06 ; 0.338409 3.117848e-01 5.810402e-01 4.869750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 688 757 - CE1_Lyso_88 N_Lyso_97 1 0.000000e+00 2.008066e-06 ; 0.335144 -2.008066e-06 1.647325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 688 758 - CE1_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.432638e-05 ; 0.394771 -1.432638e-05 7.606250e-04 6.419000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 759 CE1_Lyso_88 CA_Lyso_99 1 1.208113e-02 1.411403e-04 ; 0.476348 2.585260e-01 2.085086e-01 4.797750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 688 769 CE1_Lyso_88 CB_Lyso_99 1 3.979056e-03 1.297982e-05 ; 0.385107 3.049520e-01 5.094541e-01 2.519500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 770 CE1_Lyso_88 C_Lyso_99 1 2.025117e-03 1.365873e-05 ; 0.434670 7.506370e-02 6.108502e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 688 771 @@ -42719,17 +47727,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE1_Lyso_88 CD_Lyso_100 1 3.314714e-03 8.212332e-06 ; 0.367849 3.344766e-01 8.991686e-01 6.632750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 688 778 CE2_Lyso_88 C_Lyso_88 1 1.188281e-03 4.908268e-06 ; 0.400561 7.192011e-02 9.000663e-01 2.255486e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 692 CE2_Lyso_88 O_Lyso_88 1 1.147522e-03 3.359919e-06 ; 0.378235 9.797913e-02 4.640578e-01 7.043090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 693 - CE2_Lyso_88 N_Lyso_89 1 0.000000e+00 5.306032e-06 ; 0.363411 -5.306032e-06 7.268725e-02 9.115451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 694 - CE2_Lyso_88 CA_Lyso_89 1 0.000000e+00 2.265476e-05 ; 0.410138 -2.265476e-05 2.663774e-01 1.162054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 695 - CE2_Lyso_88 CB_Lyso_89 1 0.000000e+00 4.221270e-06 ; 0.356550 -4.221270e-06 9.496825e-04 2.528892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 696 - CE2_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.734912e-06 ; 0.343884 -2.734912e-06 7.397675e-04 8.622602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 697 - CE2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 698 - CE2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 1.338718e-05 ; 0.392546 -1.338718e-05 7.372075e-03 5.975287e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 699 + CE2_Lyso_88 N_Lyso_89 1 0.000000e+00 1.205171e-06 ; 0.321184 -1.205171e-06 0.000000e+00 9.614890e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 694 + CE2_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.045614e-05 ; 0.384545 -1.045614e-05 0.000000e+00 1.208539e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 695 + CE2_Lyso_88 CB_Lyso_89 1 0.000000e+00 3.694321e-06 ; 0.352610 -3.694321e-06 0.000000e+00 2.649569e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 696 + CE2_Lyso_88 CG_Lyso_89 1 0.000000e+00 1.756248e-06 ; 0.331423 -1.756248e-06 0.000000e+00 8.565670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 697 + CE2_Lyso_88 OD1_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 698 + CE2_Lyso_88 OD2_Lyso_89 1 0.000000e+00 8.819912e-07 ; 0.312936 -8.819912e-07 0.000000e+00 6.299837e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 689 699 + CE2_Lyso_88 C_Lyso_89 1 0.000000e+00 1.832681e-06 ; 0.332601 -1.832681e-06 0.000000e+00 5.593605e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 700 + CE2_Lyso_88 O_Lyso_89 1 0.000000e+00 1.867611e-06 ; 0.333125 -1.867611e-06 0.000000e+00 9.846856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 701 + CE2_Lyso_88 N_Lyso_90 1 0.000000e+00 5.096388e-07 ; 0.298955 -5.096388e-07 0.000000e+00 7.087220e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 702 + CE2_Lyso_88 CA_Lyso_90 1 0.000000e+00 9.951668e-06 ; 0.382964 -9.951668e-06 0.000000e+00 4.634012e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 703 + CE2_Lyso_88 CB_Lyso_90 1 0.000000e+00 7.738070e-06 ; 0.375019 -7.738070e-06 0.000000e+00 2.825684e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 704 + CE2_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.962133e-06 ; 0.334498 -1.962133e-06 0.000000e+00 1.457810e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 689 705 + CE2_Lyso_88 C_Lyso_90 1 0.000000e+00 2.709597e-06 ; 0.343618 -2.709597e-06 0.000000e+00 1.905592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 706 + CE2_Lyso_88 O_Lyso_90 1 0.000000e+00 9.398226e-07 ; 0.314596 -9.398226e-07 0.000000e+00 3.519520e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 707 + CE2_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.360082e-05 ; 0.393064 -1.360082e-05 0.000000e+00 1.897297e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 709 CE2_Lyso_88 CB_Lyso_91 1 4.435460e-03 4.430725e-05 ; 0.464076 1.110050e-01 2.025139e-02 2.392155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 710 CE2_Lyso_88 CG_Lyso_91 1 3.941200e-03 5.233930e-05 ; 0.486631 7.419404e-02 4.409600e-02 1.057698e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 711 CE2_Lyso_88 CD1_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 712 CE2_Lyso_88 CD2_Lyso_91 1 3.206620e-03 1.667722e-05 ; 0.416242 1.541385e-01 1.346886e-01 6.937442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 713 - CE2_Lyso_88 N_Lyso_96 1 0.000000e+00 1.672077e-06 ; 0.330069 -1.672077e-06 7.075975e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 747 + CE2_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.649172e-06 ; 0.342972 -2.649172e-06 0.000000e+00 1.636665e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 719 CE2_Lyso_88 CA_Lyso_96 1 3.101456e-03 7.080965e-06 ; 0.362873 3.396087e-01 9.924985e-01 7.520500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 748 CE2_Lyso_88 CB_Lyso_96 1 1.770737e-03 2.305714e-06 ; 0.330452 3.399714e-01 9.994507e-01 7.814000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 749 CE2_Lyso_88 CG_Lyso_96 1 1.391738e-03 1.424216e-06 ; 0.317446 3.400000e-01 1.000000e+00 9.992250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 689 750 @@ -42740,8 +47757,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_88 NH2_Lyso_96 1 1.124227e-03 9.485569e-07 ; 0.307398 3.331077e-01 8.757932e-01 1.764175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 755 CE2_Lyso_88 C_Lyso_96 1 4.261934e-03 1.426854e-05 ; 0.386778 3.182541e-01 6.580664e-01 2.500500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 756 CE2_Lyso_88 O_Lyso_96 1 1.873115e-03 2.813288e-06 ; 0.338409 3.117848e-01 5.810402e-01 4.869750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 689 757 - CE2_Lyso_88 N_Lyso_97 1 0.000000e+00 2.008066e-06 ; 0.335144 -2.008066e-06 1.647325e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 689 758 - CE2_Lyso_88 CA_Lyso_97 1 0.000000e+00 1.432638e-05 ; 0.394771 -1.432638e-05 7.606250e-04 6.419000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 759 CE2_Lyso_88 CA_Lyso_99 1 1.208113e-02 1.411403e-04 ; 0.476348 2.585260e-01 2.085086e-01 4.797750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 689 769 CE2_Lyso_88 CB_Lyso_99 1 3.979056e-03 1.297982e-05 ; 0.385107 3.049520e-01 5.094541e-01 2.519500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 770 CE2_Lyso_88 C_Lyso_99 1 2.025117e-03 1.365873e-05 ; 0.434670 7.506370e-02 6.108502e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 689 771 @@ -42752,9 +47767,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CE2_Lyso_88 CD_Lyso_100 1 3.314714e-03 8.212332e-06 ; 0.367849 3.344766e-01 8.991686e-01 6.632750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 689 778 CZ_Lyso_88 C_Lyso_88 1 0.000000e+00 3.238295e-06 ; 0.348760 -3.238295e-06 3.491567e-02 2.373643e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 692 CZ_Lyso_88 O_Lyso_88 1 0.000000e+00 4.762072e-06 ; 0.360150 -4.762072e-06 5.630190e-03 1.496663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 693 - CZ_Lyso_88 CA_Lyso_89 1 0.000000e+00 1.119107e-05 ; 0.386728 -1.119107e-05 2.501375e-04 4.143235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 695 - CZ_Lyso_88 CD1_Lyso_91 1 0.000000e+00 2.588186e-06 ; 0.342307 -2.588186e-06 1.616175e-03 9.154227e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 712 - CZ_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.588186e-06 ; 0.342307 -2.588186e-06 1.616175e-03 9.154227e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 713 + CZ_Lyso_88 N_Lyso_89 1 0.000000e+00 6.482279e-07 ; 0.305008 -6.482279e-07 0.000000e+00 1.534760e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 690 694 + CZ_Lyso_88 CA_Lyso_89 1 0.000000e+00 7.697932e-06 ; 0.374856 -7.697932e-06 2.501375e-04 4.143235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 695 + CZ_Lyso_88 CB_Lyso_89 1 0.000000e+00 2.657607e-06 ; 0.343063 -2.657607e-06 0.000000e+00 1.056583e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 696 + CZ_Lyso_88 CG_Lyso_89 1 0.000000e+00 2.989063e-06 ; 0.346440 -2.989063e-06 0.000000e+00 3.851315e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 697 + CZ_Lyso_88 OD1_Lyso_89 1 0.000000e+00 7.498381e-07 ; 0.308731 -7.498381e-07 0.000000e+00 3.162677e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 690 698 + CZ_Lyso_88 OD2_Lyso_89 1 0.000000e+00 7.498381e-07 ; 0.308731 -7.498381e-07 0.000000e+00 3.162677e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 690 699 + CZ_Lyso_88 C_Lyso_89 1 0.000000e+00 1.306989e-06 ; 0.323362 -1.306989e-06 0.000000e+00 2.184387e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 700 + CZ_Lyso_88 O_Lyso_89 1 0.000000e+00 1.084532e-06 ; 0.318373 -1.084532e-06 0.000000e+00 6.426485e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 701 + CZ_Lyso_88 CA_Lyso_90 1 0.000000e+00 7.750022e-06 ; 0.375067 -7.750022e-06 0.000000e+00 2.754057e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 703 + CZ_Lyso_88 CB_Lyso_90 1 0.000000e+00 5.478561e-06 ; 0.364381 -5.478561e-06 0.000000e+00 1.829480e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 704 + CZ_Lyso_88 OG_Lyso_90 1 0.000000e+00 9.751348e-07 ; 0.315565 -9.751348e-07 0.000000e+00 9.298115e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 690 705 + CZ_Lyso_88 O_Lyso_90 1 0.000000e+00 8.839372e-07 ; 0.312993 -8.839372e-07 0.000000e+00 2.261840e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 707 + CZ_Lyso_88 CA_Lyso_91 1 0.000000e+00 1.331721e-05 ; 0.392375 -1.331721e-05 0.000000e+00 1.645870e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 709 + CZ_Lyso_88 CB_Lyso_91 1 0.000000e+00 6.933743e-06 ; 0.371604 -6.933743e-06 0.000000e+00 2.677240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 710 + CZ_Lyso_88 CG_Lyso_91 1 0.000000e+00 6.378571e-06 ; 0.369029 -6.378571e-06 0.000000e+00 1.219148e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 711 + CZ_Lyso_88 CD1_Lyso_91 1 0.000000e+00 2.332562e-06 ; 0.339354 -2.332562e-06 1.380875e-04 7.059807e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 712 + CZ_Lyso_88 CD2_Lyso_91 1 0.000000e+00 2.332562e-06 ; 0.339354 -2.332562e-06 1.380875e-04 7.059807e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 713 + CZ_Lyso_88 CG_Lyso_92 1 0.000000e+00 2.643070e-06 ; 0.342906 -2.643070e-06 0.000000e+00 1.611710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 719 CZ_Lyso_88 CA_Lyso_96 1 6.754315e-03 3.473902e-05 ; 0.415470 3.283107e-01 7.985696e-01 9.977250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 748 CZ_Lyso_88 CB_Lyso_96 1 2.541159e-03 4.770668e-06 ; 0.351230 3.383954e-01 9.695955e-01 9.482000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 749 CZ_Lyso_88 CG_Lyso_96 1 1.821175e-03 2.439238e-06 ; 0.332009 3.399296e-01 9.986465e-01 7.965250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 750 @@ -42765,12 +47795,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_88 NH2_Lyso_96 1 1.549876e-03 1.894018e-06 ; 0.326975 3.170661e-01 6.431945e-01 7.352750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 690 755 CZ_Lyso_88 C_Lyso_96 1 5.125534e-03 2.687813e-05 ; 0.416815 2.443538e-01 1.587405e-01 4.660000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 690 756 CZ_Lyso_88 O_Lyso_96 1 2.376554e-03 6.867052e-06 ; 0.377402 2.056199e-01 7.533369e-02 2.605000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 690 757 - CZ_Lyso_88 CA_Lyso_99 1 0.000000e+00 2.413945e-05 ; 0.412313 -2.413945e-05 5.557500e-06 7.503500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 769 CZ_Lyso_88 CB_Lyso_99 1 3.601366e-03 2.847397e-05 ; 0.446338 1.138745e-01 1.289067e-02 4.765250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 770 - CZ_Lyso_88 CA_Lyso_100 1 0.000000e+00 1.728554e-05 ; 0.400996 -1.728554e-05 1.725700e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 774 CZ_Lyso_88 CB_Lyso_100 1 1.014370e-02 1.437110e-04 ; 0.491906 1.789958e-01 4.513281e-02 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 690 775 CZ_Lyso_88 CG1_Lyso_100 1 5.603641e-03 2.455192e-05 ; 0.404516 3.197388e-01 6.771385e-01 4.999500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 690 776 CZ_Lyso_88 CD_Lyso_100 1 4.690905e-03 1.704419e-05 ; 0.392091 3.227579e-01 7.176433e-01 1.425975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 690 778 + OH_Lyso_88 O_Lyso_89 1 0.000000e+00 2.644830e-07 ; 0.283052 -2.644830e-07 0.000000e+00 7.749900e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 691 701 + OH_Lyso_88 CA_Lyso_90 1 0.000000e+00 2.339383e-06 ; 0.339436 -2.339383e-06 0.000000e+00 6.477805e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 703 + OH_Lyso_88 CB_Lyso_90 1 0.000000e+00 2.091884e-06 ; 0.336288 -2.091884e-06 0.000000e+00 7.372612e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 704 + OH_Lyso_88 OG_Lyso_90 1 0.000000e+00 5.786824e-07 ; 0.302137 -5.786824e-07 0.000000e+00 3.923597e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 691 705 + OH_Lyso_88 CA_Lyso_91 1 0.000000e+00 5.974752e-06 ; 0.367023 -5.974752e-06 0.000000e+00 1.892485e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 709 + OH_Lyso_88 CB_Lyso_91 1 0.000000e+00 3.183667e-06 ; 0.348266 -3.183667e-06 0.000000e+00 3.690705e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 710 + OH_Lyso_88 CG_Lyso_91 1 0.000000e+00 6.259388e-06 ; 0.368449 -6.259388e-06 0.000000e+00 1.271332e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 711 + OH_Lyso_88 CD1_Lyso_91 1 0.000000e+00 3.226352e-06 ; 0.348652 -3.226352e-06 0.000000e+00 8.400922e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 712 + OH_Lyso_88 CD2_Lyso_91 1 0.000000e+00 3.226352e-06 ; 0.348652 -3.226352e-06 0.000000e+00 8.400922e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 713 + OH_Lyso_88 CB_Lyso_92 1 0.000000e+00 2.814089e-06 ; 0.344703 -2.814089e-06 0.000000e+00 1.548275e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 718 + OH_Lyso_88 CG_Lyso_92 1 0.000000e+00 1.212788e-06 ; 0.321353 -1.212788e-06 0.000000e+00 2.162015e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 691 719 + OH_Lyso_88 OD1_Lyso_92 1 0.000000e+00 3.044948e-07 ; 0.286395 -3.044948e-07 0.000000e+00 1.812687e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 691 720 + OH_Lyso_88 OD2_Lyso_92 1 0.000000e+00 3.044948e-07 ; 0.286395 -3.044948e-07 0.000000e+00 1.812687e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 691 721 OH_Lyso_88 CA_Lyso_96 1 4.860651e-03 1.922100e-05 ; 0.397662 3.072931e-01 5.329291e-01 1.955425e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 748 OH_Lyso_88 CB_Lyso_96 1 1.867232e-03 2.625395e-06 ; 0.334708 3.320029e-01 8.573711e-01 1.000575e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 749 OH_Lyso_88 CG_Lyso_96 1 2.469587e-03 4.539984e-06 ; 0.350003 3.358414e-01 9.230958e-01 1.698425e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 750 @@ -42781,10 +47822,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OH_Lyso_88 NH2_Lyso_96 1 9.816647e-04 8.352956e-07 ; 0.307831 2.884205e-01 3.706395e-01 2.045075e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 755 OH_Lyso_88 C_Lyso_96 1 2.385046e-03 6.074341e-06 ; 0.369545 2.341177e-01 1.303600e-01 2.500750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 691 756 OH_Lyso_88 O_Lyso_96 1 1.045002e-03 1.328489e-06 ; 0.329135 2.055023e-01 7.516345e-02 6.291750e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 691 757 - OH_Lyso_88 N_Lyso_97 1 0.000000e+00 7.147121e-07 ; 0.307499 -7.147121e-07 8.628475e-04 9.105000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 758 - OH_Lyso_88 CA_Lyso_99 1 0.000000e+00 6.976825e-06 ; 0.371796 -6.976825e-06 3.498000e-04 5.000500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 769 - OH_Lyso_88 CB_Lyso_99 1 0.000000e+00 2.372972e-06 ; 0.339840 -2.372972e-06 5.670475e-04 5.034250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 770 - OH_Lyso_88 N_Lyso_100 1 0.000000e+00 1.260249e-06 ; 0.322382 -1.260249e-06 3.955000e-06 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 691 773 OH_Lyso_88 CB_Lyso_100 1 6.772276e-03 4.851096e-05 ; 0.439054 2.363575e-01 1.361014e-01 3.150500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 691 775 OH_Lyso_88 CG1_Lyso_100 1 1.491396e-03 1.751281e-06 ; 0.324808 3.175194e-01 6.488295e-01 7.341250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 691 776 OH_Lyso_88 CD_Lyso_100 1 1.426565e-03 1.574997e-06 ; 0.321488 3.230306e-01 7.214186e-01 1.432825e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 691 778 @@ -42795,8 +47832,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_88 N_Lyso_90 1 0.000000e+00 8.506957e-07 ; 0.311995 -8.506957e-07 9.999998e-01 9.827827e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 702 C_Lyso_88 CA_Lyso_90 1 0.000000e+00 4.331931e-06 ; 0.357320 -4.331931e-06 1.000000e+00 8.970370e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 703 C_Lyso_88 CB_Lyso_90 1 0.000000e+00 1.460536e-05 ; 0.395405 -1.460536e-05 5.083863e-01 2.545050e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 704 - C_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.308005e-06 ; 0.323383 -1.308005e-06 1.653600e-04 7.687182e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 692 705 + C_Lyso_88 OG_Lyso_90 1 0.000000e+00 9.301348e-07 ; 0.314325 -9.301348e-07 1.653600e-04 7.687182e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 692 705 C_Lyso_88 C_Lyso_90 1 3.193544e-03 1.526893e-05 ; 0.410446 1.669848e-01 9.763080e-01 3.927347e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 692 706 + C_Lyso_88 O_Lyso_90 1 0.000000e+00 5.536030e-07 ; 0.301023 -5.536030e-07 0.000000e+00 3.524144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 692 707 C_Lyso_88 N_Lyso_91 1 1.624505e-03 2.436042e-06 ; 0.338320 2.708305e-01 9.995142e-01 5.450872e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 708 C_Lyso_88 CA_Lyso_91 1 5.516342e-03 2.810098e-05 ; 0.414806 2.707204e-01 9.992359e-01 5.460912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 709 C_Lyso_88 CB_Lyso_91 1 4.081049e-03 1.429432e-05 ; 0.389701 2.912864e-01 9.980223e-01 3.671705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 710 @@ -42805,7 +47843,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_88 CD2_Lyso_91 1 6.526737e-03 3.686225e-05 ; 0.422002 2.889018e-01 5.245246e-01 2.020325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 692 713 C_Lyso_88 C_Lyso_91 1 5.189029e-03 3.455387e-05 ; 0.433746 1.948119e-01 6.118810e-02 1.106575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 692 714 C_Lyso_88 O_Lyso_91 1 3.042896e-03 1.057211e-05 ; 0.389176 2.189539e-01 9.736903e-02 4.856525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 692 715 - C_Lyso_88 CA_Lyso_96 1 0.000000e+00 2.405769e-05 ; 0.412197 -2.405769e-05 5.790000e-06 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 692 748 C_Lyso_88 CG_Lyso_96 1 8.470032e-03 5.483918e-05 ; 0.431719 3.270537e-01 7.794861e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 750 C_Lyso_88 CD_Lyso_96 1 9.161212e-03 6.473909e-05 ; 0.438062 3.241002e-01 7.364201e-01 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 692 751 C_Lyso_88 NE_Lyso_96 1 2.549652e-03 4.831590e-06 ; 0.351778 3.363659e-01 9.324592e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 692 752 @@ -42822,7 +47859,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_88 N_Lyso_90 1 0.000000e+00 1.091215e-06 ; 0.318537 -1.091215e-06 1.000000e+00 8.264212e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 702 O_Lyso_88 CA_Lyso_90 1 0.000000e+00 3.287692e-06 ; 0.349200 -3.287692e-06 9.995543e-01 6.860479e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 703 O_Lyso_88 CB_Lyso_90 1 0.000000e+00 2.149031e-06 ; 0.337044 -2.149031e-06 3.592585e-03 2.809947e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 704 - O_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.290842e-06 ; 0.323027 -1.290842e-06 1.905750e-05 1.438294e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 693 705 + O_Lyso_88 OG_Lyso_90 1 0.000000e+00 1.050577e-06 ; 0.317531 -1.050577e-06 1.905750e-05 1.438294e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 693 705 O_Lyso_88 C_Lyso_90 1 1.481414e-03 3.002670e-06 ; 0.355745 1.827197e-01 9.738616e-01 2.894102e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 693 706 O_Lyso_88 O_Lyso_90 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.806163e-01 9.221243e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 693 707 O_Lyso_88 N_Lyso_91 1 3.643344e-04 1.297095e-07 ; 0.266223 2.558401e-01 9.989950e-01 7.269667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 708 @@ -42833,15 +47870,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_88 CD2_Lyso_91 1 2.840573e-03 8.826388e-06 ; 0.382000 2.285434e-01 3.541998e-01 4.358300e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 693 713 O_Lyso_88 C_Lyso_91 1 2.793520e-03 5.819311e-06 ; 0.357372 3.352524e-01 9.126928e-01 9.433350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 693 714 O_Lyso_88 O_Lyso_91 1 8.272209e-04 6.274988e-07 ; 0.301994 2.726278e-01 9.996085e-01 5.266075e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 693 715 - O_Lyso_88 N_Lyso_92 1 0.000000e+00 8.917522e-07 ; 0.313223 -8.917522e-07 5.255000e-06 1.280725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 693 716 - O_Lyso_88 CA_Lyso_92 1 0.000000e+00 5.763640e-06 ; 0.365924 -5.763640e-06 1.140625e-04 4.709675e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 717 - O_Lyso_88 OD1_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 693 720 - O_Lyso_88 OD2_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 693 721 + O_Lyso_88 OD1_Lyso_92 1 0.000000e+00 2.477495e-06 ; 0.341063 -2.477495e-06 0.000000e+00 1.644340e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 693 720 + O_Lyso_88 OD2_Lyso_92 1 0.000000e+00 2.477495e-06 ; 0.341063 -2.477495e-06 0.000000e+00 1.644340e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 693 721 O_Lyso_88 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 723 O_Lyso_88 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 728 O_Lyso_88 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 735 O_Lyso_88 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 693 746 - O_Lyso_88 CA_Lyso_96 1 0.000000e+00 4.809848e-06 ; 0.360449 -4.809848e-06 5.124175e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 693 748 O_Lyso_88 CB_Lyso_96 1 1.806574e-03 1.045004e-05 ; 0.423686 7.807889e-02 6.473402e-03 1.950000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 749 O_Lyso_88 CG_Lyso_96 1 2.235259e-03 3.688956e-06 ; 0.343766 3.386042e-01 9.734987e-01 3.128000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 750 O_Lyso_88 CD_Lyso_96 1 2.396432e-03 4.241380e-06 ; 0.347795 3.385034e-01 9.716125e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 693 751 @@ -42938,13 +47972,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.426436e-06 ; 0.325727 -1.426436e-06 4.422527e-01 7.644856e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 694 699 N_Lyso_89 CA_Lyso_90 1 0.000000e+00 3.999735e-06 ; 0.354952 -3.999735e-06 1.000000e+00 9.999076e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 703 N_Lyso_89 CB_Lyso_90 1 0.000000e+00 6.031386e-06 ; 0.367312 -6.031386e-06 3.255010e-01 1.673735e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 704 - N_Lyso_89 OG_Lyso_90 1 0.000000e+00 6.698504e-07 ; 0.305843 -6.698504e-07 3.970250e-05 1.801719e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 694 705 + N_Lyso_89 OG_Lyso_90 1 0.000000e+00 3.060148e-07 ; 0.286514 -3.060148e-07 3.970250e-05 1.801719e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 694 705 N_Lyso_89 C_Lyso_90 1 0.000000e+00 1.985621e-06 ; 0.334830 -1.985621e-06 8.644464e-02 2.260139e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 694 706 + N_Lyso_89 O_Lyso_90 1 0.000000e+00 1.903088e-07 ; 0.275394 -1.903088e-07 0.000000e+00 1.151053e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 694 707 N_Lyso_89 N_Lyso_91 1 4.089303e-03 1.381804e-05 ; 0.387376 3.025465e-01 5.990727e-01 1.774625e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 708 N_Lyso_89 CA_Lyso_91 1 1.159916e-02 1.313945e-04 ; 0.473906 2.559857e-01 1.985615e-01 4.487625e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 709 N_Lyso_89 CB_Lyso_91 1 3.130550e-03 2.396502e-05 ; 0.443942 1.022359e-01 1.030415e-02 2.050950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 710 N_Lyso_89 CG_Lyso_91 1 9.137461e-03 9.576197e-05 ; 0.467801 2.179707e-01 1.122564e-01 1.692920e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 694 711 - N_Lyso_89 CD_Lyso_96 1 0.000000e+00 4.273369e-06 ; 0.356915 -4.273369e-06 4.976975e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 694 751 N_Lyso_89 NE_Lyso_96 1 2.707847e-03 9.728431e-06 ; 0.391354 1.884281e-01 5.411500e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 752 N_Lyso_89 CZ_Lyso_96 1 4.789479e-03 2.103358e-05 ; 0.404673 2.726487e-01 2.736194e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 694 753 N_Lyso_89 NH1_Lyso_96 1 1.917504e-03 2.751533e-06 ; 0.335846 3.340704e-01 8.921676e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 694 754 @@ -42952,42 +47986,78 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_89 CB_Lyso_90 1 0.000000e+00 4.395707e-05 ; 0.433430 -4.395707e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 704 CA_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.236003e-05 ; 0.389943 -1.236003e-05 5.504727e-01 6.410335e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 695 705 CA_Lyso_89 C_Lyso_90 1 0.000000e+00 1.488504e-05 ; 0.396031 -1.488504e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 706 - CA_Lyso_89 O_Lyso_90 1 0.000000e+00 6.110644e-06 ; 0.367712 -6.110644e-06 1.748150e-04 7.040335e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 707 + CA_Lyso_89 O_Lyso_90 1 0.000000e+00 4.771568e-06 ; 0.360209 -4.771568e-06 1.748150e-04 7.040335e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 707 CA_Lyso_89 N_Lyso_91 1 0.000000e+00 5.158860e-06 ; 0.362560 -5.158860e-06 1.000000e+00 4.430077e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 708 CA_Lyso_89 CA_Lyso_91 1 0.000000e+00 4.367863e-05 ; 0.433201 -4.367863e-05 9.997570e-01 4.308260e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 709 CA_Lyso_89 CB_Lyso_91 1 6.212789e-03 1.365112e-04 ; 0.529233 7.068788e-02 5.197242e-01 1.333633e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 710 CA_Lyso_89 CG_Lyso_91 1 0.000000e+00 1.698704e-04 ; 0.485113 -1.698704e-04 4.161988e-01 1.917036e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 711 - CA_Lyso_89 CD1_Lyso_91 1 0.000000e+00 2.939816e-05 ; 0.419141 -2.939816e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 712 - CA_Lyso_89 CD2_Lyso_91 1 0.000000e+00 2.939816e-05 ; 0.419141 -2.939816e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 713 + CA_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.593686e-05 ; 0.398291 -1.593686e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 712 + CA_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.593686e-05 ; 0.398291 -1.593686e-05 3.526500e-05 3.762563e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 713 CA_Lyso_89 C_Lyso_91 1 0.000000e+00 2.145180e-05 ; 0.408277 -2.145180e-05 3.813060e-02 3.042127e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 714 CA_Lyso_89 O_Lyso_91 1 2.373439e-03 1.797924e-05 ; 0.443165 7.832940e-02 1.678813e-01 3.718825e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 715 + CA_Lyso_89 N_Lyso_92 1 0.000000e+00 8.962026e-06 ; 0.379636 -8.962026e-06 0.000000e+00 4.774227e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 716 + CA_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.001022e-05 ; 0.419861 -3.001022e-05 0.000000e+00 1.626376e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 695 717 + CA_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.556056e-05 ; 0.397498 -1.556056e-05 0.000000e+00 1.126603e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 718 + CA_Lyso_89 CG_Lyso_92 1 0.000000e+00 4.722767e-06 ; 0.359901 -4.722767e-06 0.000000e+00 6.135447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 719 + CA_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.889413e-06 ; 0.354125 -3.889413e-06 0.000000e+00 4.019425e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 695 720 + CA_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.889413e-06 ; 0.354125 -3.889413e-06 0.000000e+00 4.019425e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 695 721 + CA_Lyso_89 O_Lyso_92 1 0.000000e+00 4.278608e-06 ; 0.356951 -4.278608e-06 0.000000e+00 1.754762e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 723 + CA_Lyso_89 CB_Lyso_93 1 0.000000e+00 2.420413e-05 ; 0.412405 -2.420413e-05 0.000000e+00 1.638455e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 695 726 CA_Lyso_89 CG_Lyso_96 1 1.291695e-02 2.926166e-04 ; 0.531932 1.425480e-01 2.238200e-02 1.310750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 750 CA_Lyso_89 CD_Lyso_96 1 1.976565e-02 4.069826e-04 ; 0.523533 2.399863e-01 1.459446e-01 2.639250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 751 CA_Lyso_89 NE_Lyso_96 1 8.363356e-03 5.371018e-05 ; 0.431134 3.255701e-01 7.575477e-01 2.501000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 752 CA_Lyso_89 CZ_Lyso_96 1 6.246848e-03 2.896560e-05 ; 0.408354 3.368056e-01 9.403827e-01 1.012425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 695 753 CA_Lyso_89 NH1_Lyso_96 1 1.129612e-03 9.455840e-07 ; 0.306993 3.373637e-01 9.505356e-01 2.189400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 754 CA_Lyso_89 NH2_Lyso_96 1 1.129612e-03 9.455840e-07 ; 0.306993 3.373637e-01 9.505356e-01 2.189400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 695 755 - CA_Lyso_89 CG_Lyso_122 1 0.000000e+00 5.629936e-05 ; 0.442461 -5.629936e-05 9.370000e-06 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 695 942 - CA_Lyso_89 OE1_Lyso_122 1 0.000000e+00 6.717931e-06 ; 0.370626 -6.717931e-06 2.537000e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 695 944 - CA_Lyso_89 NE2_Lyso_122 1 0.000000e+00 1.313097e-05 ; 0.391915 -1.313097e-05 1.380637e-03 1.175000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 695 945 CB_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.785406e-05 ; 0.417261 -2.785406e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 703 CB_Lyso_89 CB_Lyso_90 1 0.000000e+00 1.123789e-05 ; 0.386863 -1.123789e-05 9.530774e-01 5.048133e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 704 CB_Lyso_89 OG_Lyso_90 1 1.711739e-03 8.192571e-06 ; 0.410516 8.941183e-02 1.818060e-01 3.253839e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 696 705 CB_Lyso_89 C_Lyso_90 1 0.000000e+00 5.469407e-06 ; 0.364330 -5.469407e-06 4.601615e-03 6.553875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 706 - CB_Lyso_89 NE_Lyso_96 1 0.000000e+00 4.598825e-06 ; 0.359104 -4.598825e-06 2.788750e-04 1.787750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 752 + CB_Lyso_89 O_Lyso_90 1 0.000000e+00 2.101250e-06 ; 0.336413 -2.101250e-06 0.000000e+00 3.034137e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 707 + CB_Lyso_89 N_Lyso_91 1 0.000000e+00 3.602840e-06 ; 0.351874 -3.602840e-06 0.000000e+00 1.497484e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 708 + CB_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.895919e-05 ; 0.418616 -2.895919e-05 0.000000e+00 1.771410e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 709 + CB_Lyso_89 CB_Lyso_91 1 0.000000e+00 1.367062e-05 ; 0.393232 -1.367062e-05 0.000000e+00 9.434414e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 710 + CB_Lyso_89 CG_Lyso_91 1 0.000000e+00 3.526225e-05 ; 0.425542 -3.526225e-05 0.000000e+00 1.310166e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 711 + CB_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.128775e-05 ; 0.387006 -1.128775e-05 0.000000e+00 5.445803e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 712 + CB_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.128775e-05 ; 0.387006 -1.128775e-05 0.000000e+00 5.445803e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 713 + CB_Lyso_89 C_Lyso_91 1 0.000000e+00 4.149735e-06 ; 0.356042 -4.149735e-06 0.000000e+00 3.503145e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 714 + CB_Lyso_89 O_Lyso_91 1 0.000000e+00 3.084205e-06 ; 0.347346 -3.084205e-06 0.000000e+00 4.618983e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 715 + CB_Lyso_89 N_Lyso_92 1 0.000000e+00 1.431165e-06 ; 0.325817 -1.431165e-06 0.000000e+00 7.139600e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 716 + CB_Lyso_89 CA_Lyso_92 1 0.000000e+00 2.063047e-05 ; 0.406951 -2.063047e-05 0.000000e+00 2.461228e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 717 + CB_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.804874e-05 ; 0.402443 -1.804874e-05 0.000000e+00 1.466240e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 718 + CB_Lyso_89 CG_Lyso_92 1 0.000000e+00 4.128929e-06 ; 0.355893 -4.128929e-06 0.000000e+00 1.187125e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 719 + CB_Lyso_89 OD1_Lyso_92 1 0.000000e+00 2.071293e-06 ; 0.336011 -2.071293e-06 0.000000e+00 7.711167e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 696 720 + CB_Lyso_89 OD2_Lyso_92 1 0.000000e+00 2.071293e-06 ; 0.336011 -2.071293e-06 0.000000e+00 7.711167e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 696 721 + CB_Lyso_89 C_Lyso_92 1 0.000000e+00 6.673468e-06 ; 0.370421 -6.673468e-06 0.000000e+00 2.046115e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 722 + CB_Lyso_89 O_Lyso_92 1 0.000000e+00 2.195258e-06 ; 0.337643 -2.195258e-06 0.000000e+00 2.581100e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 696 723 + CB_Lyso_89 CA_Lyso_93 1 0.000000e+00 3.506479e-05 ; 0.425343 -3.506479e-05 0.000000e+00 2.811887e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 696 725 + CB_Lyso_89 CB_Lyso_93 1 0.000000e+00 1.299110e-05 ; 0.391565 -1.299110e-05 0.000000e+00 3.322952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 696 726 CB_Lyso_89 CZ_Lyso_96 1 4.668348e-03 3.866647e-05 ; 0.449809 1.409068e-01 2.168622e-02 1.402625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 753 CB_Lyso_89 NH1_Lyso_96 1 5.975874e-03 2.814873e-05 ; 0.409427 3.171642e-01 6.444088e-01 2.606475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 754 CB_Lyso_89 NH2_Lyso_96 1 5.975874e-03 2.814873e-05 ; 0.409427 3.171642e-01 6.444088e-01 2.606475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 696 755 - CB_Lyso_89 CG_Lyso_122 1 0.000000e+00 2.156065e-05 ; 0.408450 -2.156065e-05 1.076425e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 696 942 - CB_Lyso_89 CD_Lyso_122 1 0.000000e+00 7.760315e-06 ; 0.375108 -7.760315e-06 3.302000e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 696 943 CG_Lyso_89 O_Lyso_89 1 0.000000e+00 5.214972e-07 ; 0.299528 -5.214972e-07 8.197798e-01 6.343991e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 701 CG_Lyso_89 N_Lyso_90 1 0.000000e+00 6.355362e-06 ; 0.368917 -6.355362e-06 7.587154e-01 7.580652e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 702 CG_Lyso_89 CA_Lyso_90 1 0.000000e+00 2.347333e-05 ; 0.411353 -2.347333e-05 5.541615e-01 3.208045e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 703 CG_Lyso_89 CB_Lyso_90 1 0.000000e+00 9.366139e-06 ; 0.381034 -9.366139e-06 5.684064e-02 4.310053e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 704 CG_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.376519e-06 ; 0.324762 -1.376519e-06 1.354062e-02 9.758513e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 697 705 + CG_Lyso_89 C_Lyso_90 1 0.000000e+00 1.969543e-06 ; 0.334603 -1.969543e-06 0.000000e+00 1.050976e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 706 + CG_Lyso_89 O_Lyso_90 1 0.000000e+00 7.470223e-07 ; 0.308634 -7.470223e-07 0.000000e+00 8.560682e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 707 + CG_Lyso_89 N_Lyso_91 1 0.000000e+00 9.550122e-07 ; 0.315017 -9.550122e-07 0.000000e+00 2.261445e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 708 + CG_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.192879e-06 ; 0.376808 -8.192879e-06 0.000000e+00 3.334251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 709 + CG_Lyso_89 CB_Lyso_91 1 0.000000e+00 4.248392e-06 ; 0.356740 -4.248392e-06 0.000000e+00 2.500157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 710 + CG_Lyso_89 CG_Lyso_91 1 0.000000e+00 9.879069e-06 ; 0.382730 -9.879069e-06 0.000000e+00 4.464875e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 711 + CG_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.088117e-06 ; 0.347382 -3.088117e-06 0.000000e+00 1.894825e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 712 + CG_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.088117e-06 ; 0.347382 -3.088117e-06 0.000000e+00 1.894825e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 713 + CG_Lyso_89 C_Lyso_91 1 0.000000e+00 2.999032e-06 ; 0.346536 -2.999032e-06 0.000000e+00 3.949197e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 714 + CG_Lyso_89 O_Lyso_91 1 0.000000e+00 3.867587e-07 ; 0.292159 -3.867587e-07 0.000000e+00 1.002657e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 697 715 + CG_Lyso_89 CA_Lyso_92 1 0.000000e+00 1.563412e-05 ; 0.397655 -1.563412e-05 0.000000e+00 5.257537e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 697 717 + CG_Lyso_89 CB_Lyso_92 1 0.000000e+00 3.723429e-06 ; 0.352841 -3.723429e-06 0.000000e+00 5.857007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 697 718 + CG_Lyso_89 CG_Lyso_92 1 0.000000e+00 2.943515e-06 ; 0.345997 -2.943515e-06 0.000000e+00 3.434035e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 697 719 + CG_Lyso_89 OD1_Lyso_92 1 0.000000e+00 7.221643e-07 ; 0.307765 -7.221643e-07 0.000000e+00 2.413177e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 697 720 + CG_Lyso_89 OD2_Lyso_92 1 0.000000e+00 7.221643e-07 ; 0.307765 -7.221643e-07 0.000000e+00 2.413177e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 697 721 + CG_Lyso_89 CB_Lyso_93 1 0.000000e+00 4.989209e-06 ; 0.361551 -4.989209e-06 0.000000e+00 2.073972e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 697 726 CG_Lyso_89 NH1_Lyso_96 1 2.667270e-03 7.870607e-06 ; 0.378725 2.259779e-01 1.114603e-01 4.693800e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 754 CG_Lyso_89 NH2_Lyso_96 1 2.667270e-03 7.870607e-06 ; 0.378725 2.259779e-01 1.114603e-01 4.693800e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 697 755 - CG_Lyso_89 NE2_Lyso_122 1 0.000000e+00 3.219396e-06 ; 0.348590 -3.219396e-06 3.007175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 697 945 OD1_Lyso_89 OD1_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 698 OD1_Lyso_89 OD2_Lyso_89 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 699 OD1_Lyso_89 C_Lyso_89 1 0.000000e+00 8.438611e-07 ; 0.311785 -8.438611e-07 7.153219e-01 5.015782e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 700 @@ -42996,11 +48066,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_89 CA_Lyso_90 1 0.000000e+00 6.257247e-06 ; 0.368439 -6.257247e-06 1.103434e-01 1.277598e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 703 OD1_Lyso_89 CB_Lyso_90 1 0.000000e+00 2.146964e-06 ; 0.337017 -2.146964e-06 1.183396e-02 1.870076e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 704 OD1_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.349137e-06 ; 0.324219 -1.349137e-06 5.621565e-03 7.035085e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 698 705 - OD1_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 707 - OD1_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 715 - OD1_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 720 - OD1_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 698 721 - OD1_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 723 + OD1_Lyso_89 C_Lyso_90 1 0.000000e+00 4.471816e-07 ; 0.295715 -4.471816e-07 0.000000e+00 3.794467e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 706 + OD1_Lyso_89 O_Lyso_90 1 0.000000e+00 8.376257e-06 ; 0.377503 -8.376257e-06 0.000000e+00 1.193695e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 707 + OD1_Lyso_89 N_Lyso_91 1 0.000000e+00 4.205183e-07 ; 0.294204 -4.205183e-07 0.000000e+00 1.191167e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 698 708 + OD1_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.766329e-06 ; 0.344211 -2.766329e-06 0.000000e+00 2.022199e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 709 + OD1_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.466213e-06 ; 0.340933 -2.466213e-06 0.000000e+00 1.593565e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 710 + OD1_Lyso_89 CG_Lyso_91 1 0.000000e+00 4.956648e-06 ; 0.361354 -4.956648e-06 0.000000e+00 2.463129e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 711 + OD1_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 698 712 + OD1_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 698 713 + OD1_Lyso_89 C_Lyso_91 1 0.000000e+00 7.410866e-07 ; 0.308429 -7.410866e-07 0.000000e+00 2.903407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 714 + OD1_Lyso_89 O_Lyso_91 1 0.000000e+00 6.112255e-06 ; 0.367720 -6.112255e-06 0.000000e+00 1.989957e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 715 + OD1_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.670808e-06 ; 0.352422 -3.670808e-06 0.000000e+00 2.626775e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 698 717 + OD1_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.790567e-06 ; 0.331958 -1.790567e-06 0.000000e+00 2.724992e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 698 718 + OD1_Lyso_89 CG_Lyso_92 1 0.000000e+00 6.822227e-07 ; 0.306310 -6.822227e-07 0.000000e+00 1.633245e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 698 719 + OD1_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 698 720 + OD1_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 698 721 + OD1_Lyso_89 O_Lyso_92 1 0.000000e+00 2.536050e-06 ; 0.341727 -2.536050e-06 0.000000e+00 1.925317e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 698 723 OD1_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 728 OD1_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 735 OD1_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 698 746 @@ -43099,11 +48180,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_89 CA_Lyso_90 1 0.000000e+00 6.257247e-06 ; 0.368439 -6.257247e-06 1.103434e-01 1.277598e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 703 OD2_Lyso_89 CB_Lyso_90 1 0.000000e+00 2.146964e-06 ; 0.337017 -2.146964e-06 1.183396e-02 1.870076e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 704 OD2_Lyso_89 OG_Lyso_90 1 0.000000e+00 1.349137e-06 ; 0.324219 -1.349137e-06 5.621565e-03 7.035085e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 699 705 - OD2_Lyso_89 O_Lyso_90 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 707 - OD2_Lyso_89 O_Lyso_91 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 715 - OD2_Lyso_89 OD1_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 699 720 - OD2_Lyso_89 OD2_Lyso_92 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 699 721 - OD2_Lyso_89 O_Lyso_92 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 723 + OD2_Lyso_89 C_Lyso_90 1 0.000000e+00 4.471816e-07 ; 0.295715 -4.471816e-07 0.000000e+00 3.794467e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 706 + OD2_Lyso_89 O_Lyso_90 1 0.000000e+00 8.376257e-06 ; 0.377503 -8.376257e-06 0.000000e+00 1.193695e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 707 + OD2_Lyso_89 N_Lyso_91 1 0.000000e+00 4.205183e-07 ; 0.294204 -4.205183e-07 0.000000e+00 1.191167e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 699 708 + OD2_Lyso_89 CA_Lyso_91 1 0.000000e+00 2.766329e-06 ; 0.344211 -2.766329e-06 0.000000e+00 2.022199e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 709 + OD2_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.466213e-06 ; 0.340933 -2.466213e-06 0.000000e+00 1.593565e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 710 + OD2_Lyso_89 CG_Lyso_91 1 0.000000e+00 4.956648e-06 ; 0.361354 -4.956648e-06 0.000000e+00 2.463129e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 711 + OD2_Lyso_89 CD1_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 699 712 + OD2_Lyso_89 CD2_Lyso_91 1 0.000000e+00 1.500823e-06 ; 0.327110 -1.500823e-06 0.000000e+00 1.247107e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 699 713 + OD2_Lyso_89 C_Lyso_91 1 0.000000e+00 7.410866e-07 ; 0.308429 -7.410866e-07 0.000000e+00 2.903407e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 714 + OD2_Lyso_89 O_Lyso_91 1 0.000000e+00 6.112255e-06 ; 0.367720 -6.112255e-06 0.000000e+00 1.989957e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 715 + OD2_Lyso_89 CA_Lyso_92 1 0.000000e+00 3.670808e-06 ; 0.352422 -3.670808e-06 0.000000e+00 2.626775e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 699 717 + OD2_Lyso_89 CB_Lyso_92 1 0.000000e+00 1.790567e-06 ; 0.331958 -1.790567e-06 0.000000e+00 2.724992e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 699 718 + OD2_Lyso_89 CG_Lyso_92 1 0.000000e+00 6.822227e-07 ; 0.306310 -6.822227e-07 0.000000e+00 1.633245e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 699 719 + OD2_Lyso_89 OD1_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 699 720 + OD2_Lyso_89 OD2_Lyso_92 1 0.000000e+00 3.745543e-06 ; 0.353015 -3.745543e-06 0.000000e+00 7.517245e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 699 721 + OD2_Lyso_89 O_Lyso_92 1 0.000000e+00 2.536050e-06 ; 0.341727 -2.536050e-06 0.000000e+00 1.925317e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 699 723 OD2_Lyso_89 O_Lyso_93 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 728 OD2_Lyso_89 O_Lyso_94 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 735 OD2_Lyso_89 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 699 746 @@ -43201,11 +48293,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.086653e-06 ; 0.376398 -8.086653e-06 9.993110e-01 8.080659e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 709 C_Lyso_89 CB_Lyso_91 1 0.000000e+00 1.398528e-05 ; 0.393979 -1.398528e-05 2.370475e-01 1.858233e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 710 C_Lyso_89 CG_Lyso_91 1 0.000000e+00 6.356807e-05 ; 0.446961 -6.356807e-05 1.457928e-01 2.353169e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 711 - C_Lyso_89 CD1_Lyso_91 1 0.000000e+00 6.591782e-06 ; 0.370041 -6.591782e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 712 - C_Lyso_89 CD2_Lyso_91 1 0.000000e+00 6.591782e-06 ; 0.370041 -6.591782e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 713 + C_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.209865e-06 ; 0.348504 -3.209865e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 712 + C_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.209865e-06 ; 0.348504 -3.209865e-06 1.334750e-05 2.869444e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 700 713 C_Lyso_89 C_Lyso_91 1 1.808837e-03 1.147864e-05 ; 0.430277 7.126044e-02 1.784202e-01 4.528168e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 714 C_Lyso_89 O_Lyso_91 1 1.244677e-03 3.697965e-06 ; 0.379156 1.047346e-01 2.709280e-01 3.610684e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 700 715 - C_Lyso_89 CD_Lyso_96 1 0.000000e+00 1.024199e-05 ; 0.383883 -1.024199e-05 2.544000e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 751 + C_Lyso_89 N_Lyso_92 1 0.000000e+00 4.928570e-07 ; 0.298122 -4.928570e-07 0.000000e+00 6.804540e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 716 + C_Lyso_89 CA_Lyso_92 1 0.000000e+00 4.679405e-06 ; 0.359624 -4.679405e-06 0.000000e+00 9.056725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 700 717 + C_Lyso_89 CB_Lyso_92 1 0.000000e+00 2.170408e-06 ; 0.337322 -2.170408e-06 0.000000e+00 5.761890e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 700 718 + C_Lyso_89 CG_Lyso_92 1 0.000000e+00 2.773593e-06 ; 0.344287 -2.773593e-06 0.000000e+00 2.238750e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 719 + C_Lyso_89 OD1_Lyso_92 1 0.000000e+00 6.817040e-07 ; 0.306290 -6.817040e-07 0.000000e+00 1.624987e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 700 720 + C_Lyso_89 OD2_Lyso_92 1 0.000000e+00 6.817040e-07 ; 0.306290 -6.817040e-07 0.000000e+00 1.624987e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 700 721 C_Lyso_89 NE_Lyso_96 1 3.770790e-03 1.703533e-05 ; 0.406587 2.086672e-01 7.988316e-02 9.582500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 752 C_Lyso_89 CZ_Lyso_96 1 6.047440e-03 3.075608e-05 ; 0.414693 2.972708e-01 4.394538e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 700 753 C_Lyso_89 NH1_Lyso_96 1 1.596742e-03 1.904990e-06 ; 0.325669 3.345930e-01 9.011853e-01 5.008500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 700 754 @@ -43217,12 +48314,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_89 O_Lyso_90 1 0.000000e+00 2.122262e-05 ; 0.407912 -2.122262e-05 9.933926e-01 9.100778e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 707 O_Lyso_89 N_Lyso_91 1 0.000000e+00 1.627096e-06 ; 0.329320 -1.627096e-06 9.622003e-01 6.929031e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 701 708 O_Lyso_89 CA_Lyso_91 1 0.000000e+00 8.761949e-06 ; 0.378922 -8.761949e-06 7.821655e-01 5.345038e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 709 - O_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.477488e-06 ; 0.341063 -2.477488e-06 8.888925e-04 1.814241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 710 + O_Lyso_89 CB_Lyso_91 1 0.000000e+00 2.328671e-06 ; 0.339307 -2.328671e-06 8.888925e-04 1.814241e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 710 + O_Lyso_89 CG_Lyso_91 1 0.000000e+00 7.061223e-06 ; 0.372169 -7.061223e-06 0.000000e+00 2.567041e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 711 + O_Lyso_89 CD1_Lyso_91 1 0.000000e+00 3.298120e-06 ; 0.349292 -3.298120e-06 0.000000e+00 5.264478e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 701 712 + O_Lyso_89 CD2_Lyso_91 1 0.000000e+00 3.298120e-06 ; 0.349292 -3.298120e-06 0.000000e+00 5.264478e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 701 713 O_Lyso_89 C_Lyso_91 1 0.000000e+00 1.851269e-06 ; 0.332881 -1.851269e-06 1.216762e-01 3.239959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 701 714 O_Lyso_89 O_Lyso_91 1 6.669887e-04 9.872535e-07 ; 0.337586 1.126544e-01 9.137269e-01 1.045602e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 715 - O_Lyso_89 OD1_Lyso_92 1 0.000000e+00 7.574077e-06 ; 0.374350 -7.574077e-06 4.998850e-04 1.725159e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 720 - O_Lyso_89 OD2_Lyso_92 1 0.000000e+00 7.574077e-06 ; 0.374350 -7.574077e-06 4.998850e-04 1.725159e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 721 - O_Lyso_89 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 723 + O_Lyso_89 N_Lyso_92 1 0.000000e+00 3.468145e-07 ; 0.289517 -3.468145e-07 0.000000e+00 9.395825e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 701 716 + O_Lyso_89 CA_Lyso_92 1 0.000000e+00 2.282157e-06 ; 0.338737 -2.282157e-06 0.000000e+00 1.313225e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 701 717 + O_Lyso_89 CB_Lyso_92 1 0.000000e+00 3.140930e-06 ; 0.347874 -3.140930e-06 0.000000e+00 8.655447e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 718 + O_Lyso_89 CG_Lyso_92 1 0.000000e+00 3.113567e-07 ; 0.286927 -3.113567e-07 0.000000e+00 5.795120e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 701 719 + O_Lyso_89 OD1_Lyso_92 1 0.000000e+00 6.826773e-06 ; 0.371123 -6.826773e-06 0.000000e+00 1.728122e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 720 + O_Lyso_89 OD2_Lyso_92 1 0.000000e+00 6.826773e-06 ; 0.371123 -6.826773e-06 0.000000e+00 1.728122e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 701 721 + O_Lyso_89 O_Lyso_92 1 0.000000e+00 6.915336e-06 ; 0.371522 -6.915336e-06 0.000000e+00 7.782112e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 701 723 O_Lyso_89 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 728 O_Lyso_89 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 735 O_Lyso_89 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 746 @@ -43265,8 +48369,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_89 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 947 O_Lyso_89 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 953 O_Lyso_89 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 956 - O_Lyso_89 CE_Lyso_124 1 0.000000e+00 2.126256e-06 ; 0.336745 -2.126256e-06 1.006290e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 701 962 - O_Lyso_89 NZ_Lyso_124 1 0.000000e+00 1.208856e-06 ; 0.321266 -1.208856e-06 6.989500e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 701 963 O_Lyso_89 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 965 O_Lyso_89 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 976 O_Lyso_89 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 701 990 @@ -43324,13 +48426,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_90 CD2_Lyso_91 1 0.000000e+00 1.346952e-05 ; 0.392747 -1.346952e-05 7.114422e-03 1.386401e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 702 713 N_Lyso_90 C_Lyso_91 1 0.000000e+00 3.841833e-06 ; 0.353762 -3.841833e-06 2.903126e-02 4.073350e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 702 714 N_Lyso_90 O_Lyso_91 1 0.000000e+00 1.183030e-06 ; 0.320688 -1.183030e-06 1.196836e-02 1.519114e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 702 715 + N_Lyso_90 N_Lyso_92 1 0.000000e+00 1.016989e-06 ; 0.316672 -1.016989e-06 0.000000e+00 4.155272e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 716 + N_Lyso_90 CA_Lyso_92 1 0.000000e+00 7.917007e-06 ; 0.375734 -7.917007e-06 0.000000e+00 1.936055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 702 717 N_Lyso_90 NH1_Lyso_96 1 2.563390e-03 9.119243e-06 ; 0.390713 1.801402e-01 4.613769e-02 5.003000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 754 N_Lyso_90 NH2_Lyso_96 1 2.563390e-03 9.119243e-06 ; 0.390713 1.801402e-01 4.613769e-02 5.003000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 702 755 N_Lyso_90 CA_Lyso_122 1 4.453386e-03 5.182766e-05 ; 0.476042 9.566633e-02 9.080512e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 702 940 - N_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.194493e-06 ; 0.337633 -2.194493e-06 7.337500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 702 943 - N_Lyso_90 OE1_Lyso_122 1 0.000000e+00 5.460093e-07 ; 0.300677 -5.460093e-07 5.854225e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 702 944 N_Lyso_90 CE_Lyso_124 1 3.889750e-03 2.786836e-05 ; 0.439068 1.357287e-01 1.962957e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 702 962 - N_Lyso_90 NZ_Lyso_124 1 0.000000e+00 1.607091e-06 ; 0.328980 -1.607091e-06 9.350025e-04 0.000000e+00 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 702 963 CA_Lyso_90 CB_Lyso_91 1 0.000000e+00 4.327378e-05 ; 0.432865 -4.327378e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 710 CA_Lyso_90 CG_Lyso_91 1 0.000000e+00 3.931347e-05 ; 0.429416 -3.931347e-05 9.999775e-01 9.965252e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 711 CA_Lyso_90 CD1_Lyso_91 1 0.000000e+00 2.728581e-05 ; 0.416545 -2.728581e-05 8.950258e-01 4.842300e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 703 712 @@ -43339,13 +48440,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_90 O_Lyso_91 1 0.000000e+00 5.991195e-06 ; 0.367107 -5.991195e-06 9.639763e-01 6.840798e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 715 CA_Lyso_90 N_Lyso_92 1 0.000000e+00 9.229332e-05 ; 0.461067 -9.229332e-05 5.343633e-02 4.977759e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 716 CA_Lyso_90 CA_Lyso_92 1 0.000000e+00 8.769793e-04 ; 0.556223 -8.769793e-04 2.384775e-02 4.703665e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 717 - CA_Lyso_90 NE_Lyso_96 1 0.000000e+00 8.994258e-06 ; 0.379749 -8.994258e-06 4.229275e-04 3.975250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 752 + CA_Lyso_90 CB_Lyso_92 1 0.000000e+00 2.369180e-05 ; 0.411671 -2.369180e-05 0.000000e+00 1.059215e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 718 + CA_Lyso_90 CG_Lyso_92 1 0.000000e+00 8.207920e-06 ; 0.376865 -8.207920e-06 0.000000e+00 4.598991e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 719 + CA_Lyso_90 OD1_Lyso_92 1 0.000000e+00 2.399861e-06 ; 0.340159 -2.399861e-06 0.000000e+00 2.871204e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 703 720 + CA_Lyso_90 OD2_Lyso_92 1 0.000000e+00 2.399861e-06 ; 0.340159 -2.399861e-06 0.000000e+00 2.871204e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 703 721 + CA_Lyso_90 C_Lyso_92 1 0.000000e+00 6.955256e-06 ; 0.371700 -6.955256e-06 0.000000e+00 3.064011e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 722 + CA_Lyso_90 O_Lyso_92 1 0.000000e+00 2.764321e-06 ; 0.344191 -2.764321e-06 0.000000e+00 4.278132e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 723 + CA_Lyso_90 N_Lyso_93 1 0.000000e+00 2.526259e-06 ; 0.341617 -2.526259e-06 0.000000e+00 7.570207e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 724 + CA_Lyso_90 CA_Lyso_93 1 0.000000e+00 3.361987e-05 ; 0.423854 -3.361987e-05 0.000000e+00 1.989041e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 725 + CA_Lyso_90 CB_Lyso_93 1 0.000000e+00 1.618192e-05 ; 0.398798 -1.618192e-05 0.000000e+00 1.654291e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 703 726 CA_Lyso_90 NH1_Lyso_96 1 9.578213e-03 9.688745e-05 ; 0.465047 2.367235e-01 1.370634e-01 4.048800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 754 CA_Lyso_90 NH2_Lyso_96 1 9.578213e-03 9.688745e-05 ; 0.465047 2.367235e-01 1.370634e-01 4.048800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 755 - CA_Lyso_90 CA_Lyso_121 1 0.000000e+00 8.448901e-05 ; 0.457685 -8.448901e-05 2.177750e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 932 CA_Lyso_90 C_Lyso_121 1 8.918282e-03 1.307455e-04 ; 0.494718 1.520813e-01 2.688862e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 937 CA_Lyso_90 O_Lyso_121 1 6.482202e-03 4.481544e-05 ; 0.436466 2.343999e-01 1.310700e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 703 938 - CA_Lyso_90 N_Lyso_122 1 0.000000e+00 1.025353e-05 ; 0.383919 -1.025353e-05 1.425325e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 703 939 CA_Lyso_90 CA_Lyso_122 1 1.901235e-02 2.785779e-04 ; 0.494673 3.243882e-01 7.405135e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 703 940 CA_Lyso_90 CB_Lyso_122 1 2.092856e-02 4.245216e-04 ; 0.522228 2.579402e-01 2.061713e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 941 CA_Lyso_90 CG_Lyso_122 1 1.863541e-02 2.785171e-04 ; 0.496309 3.117211e-01 5.803283e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 942 @@ -43360,16 +48467,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_90 CD_Lyso_124 1 9.705592e-03 8.495012e-05 ; 0.453966 2.772171e-01 2.987620e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 961 CA_Lyso_90 CE_Lyso_124 1 3.319084e-03 8.957696e-06 ; 0.373132 3.074541e-01 5.345823e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 703 962 CA_Lyso_90 NZ_Lyso_124 1 3.884565e-03 1.239880e-05 ; 0.383713 3.042601e-01 5.027163e-01 2.500750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 703 963 - CA_Lyso_90 CZ3_Lyso_126 1 0.000000e+00 1.381465e-05 ; 0.393576 -1.381465e-05 9.830425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 987 CA_Lyso_90 CH2_Lyso_126 1 1.070990e-02 1.255720e-04 ; 0.476633 2.283590e-01 1.166862e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 703 988 CB_Lyso_90 CA_Lyso_91 1 0.000000e+00 4.011244e-05 ; 0.430137 -4.011244e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 709 CB_Lyso_90 CB_Lyso_91 1 0.000000e+00 2.035933e-05 ; 0.406503 -2.035933e-05 8.003390e-01 5.665835e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 710 CB_Lyso_90 CG_Lyso_91 1 0.000000e+00 2.103828e-05 ; 0.407616 -2.103828e-05 9.470678e-01 3.004354e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 711 CB_Lyso_90 CD1_Lyso_91 1 3.541408e-03 2.555669e-05 ; 0.439597 1.226838e-01 6.163824e-01 5.815469e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 712 CB_Lyso_90 CD2_Lyso_91 1 3.541408e-03 2.555669e-05 ; 0.439597 1.226838e-01 6.163824e-01 5.815469e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 713 - CB_Lyso_90 C_Lyso_91 1 0.000000e+00 6.592280e-06 ; 0.370044 -6.592280e-06 1.398780e-03 6.151542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 714 + CB_Lyso_90 C_Lyso_91 1 0.000000e+00 6.563567e-06 ; 0.369909 -6.563567e-06 1.398780e-03 6.151542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 714 + CB_Lyso_90 O_Lyso_91 1 0.000000e+00 2.021302e-06 ; 0.335328 -2.021302e-06 0.000000e+00 2.643971e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 715 + CB_Lyso_90 N_Lyso_92 1 0.000000e+00 3.356591e-06 ; 0.349804 -3.356591e-06 0.000000e+00 1.313663e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 716 + CB_Lyso_90 CA_Lyso_92 1 0.000000e+00 2.806073e-05 ; 0.417518 -2.806073e-05 0.000000e+00 1.721262e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 717 + CB_Lyso_90 CB_Lyso_92 1 0.000000e+00 1.333664e-05 ; 0.392422 -1.333664e-05 0.000000e+00 7.495208e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 718 + CB_Lyso_90 CG_Lyso_92 1 0.000000e+00 5.236860e-06 ; 0.363013 -5.236860e-06 0.000000e+00 4.702464e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 719 + CB_Lyso_90 OD1_Lyso_92 1 0.000000e+00 2.736944e-06 ; 0.343905 -2.736944e-06 0.000000e+00 3.210225e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 704 720 + CB_Lyso_90 OD2_Lyso_92 1 0.000000e+00 2.736944e-06 ; 0.343905 -2.736944e-06 0.000000e+00 3.210225e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 704 721 + CB_Lyso_90 C_Lyso_92 1 0.000000e+00 3.861630e-06 ; 0.353914 -3.861630e-06 0.000000e+00 3.515093e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 722 + CB_Lyso_90 O_Lyso_92 1 0.000000e+00 2.694947e-06 ; 0.343462 -2.694947e-06 0.000000e+00 5.014553e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 723 + CB_Lyso_90 N_Lyso_93 1 0.000000e+00 1.712003e-06 ; 0.330719 -1.712003e-06 0.000000e+00 6.466772e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 724 + CB_Lyso_90 CA_Lyso_93 1 0.000000e+00 2.138012e-05 ; 0.408164 -2.138012e-05 0.000000e+00 2.189290e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 725 + CB_Lyso_90 CB_Lyso_93 1 0.000000e+00 1.890402e-05 ; 0.403998 -1.890402e-05 0.000000e+00 1.752979e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 726 + CB_Lyso_90 O_Lyso_93 1 0.000000e+00 2.036856e-06 ; 0.335542 -2.036856e-06 0.000000e+00 1.543527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 728 + CB_Lyso_90 CB_Lyso_94 1 0.000000e+00 3.637265e-05 ; 0.426643 -3.637265e-05 0.000000e+00 3.679650e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 731 + CB_Lyso_90 CG1_Lyso_94 1 0.000000e+00 1.301583e-05 ; 0.391627 -1.301583e-05 0.000000e+00 3.369953e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 732 + CB_Lyso_90 CG2_Lyso_94 1 0.000000e+00 1.301583e-05 ; 0.391627 -1.301583e-05 0.000000e+00 3.369953e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 704 733 CB_Lyso_90 CA_Lyso_121 1 1.893187e-02 3.751563e-04 ; 0.520199 2.388443e-01 1.427725e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 932 - CB_Lyso_90 CG_Lyso_121 1 0.000000e+00 4.334293e-05 ; 0.432922 -4.334293e-05 1.345600e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 934 CB_Lyso_90 C_Lyso_121 1 5.018109e-03 2.284167e-05 ; 0.407097 2.756083e-01 2.896546e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 937 CB_Lyso_90 O_Lyso_121 1 1.348224e-03 1.638721e-06 ; 0.326681 2.773057e-01 2.992717e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 938 CB_Lyso_90 N_Lyso_122 1 5.048689e-03 2.316677e-05 ; 0.407644 2.750628e-01 2.866299e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 939 @@ -43383,7 +48504,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_90 O_Lyso_122 1 9.089939e-04 6.479688e-07 ; 0.298881 3.187923e-01 6.649180e-01 2.501250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 704 947 CB_Lyso_90 N_Lyso_123 1 5.414862e-03 4.181408e-05 ; 0.444586 1.753042e-01 4.203795e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 948 CB_Lyso_90 CA_Lyso_123 1 2.066885e-02 4.334394e-04 ; 0.525132 2.464020e-01 1.651218e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 949 - CB_Lyso_90 C_Lyso_123 1 0.000000e+00 8.132149e-06 ; 0.376574 -8.132149e-06 2.248925e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 704 955 CB_Lyso_90 N_Lyso_124 1 4.511176e-03 3.269027e-05 ; 0.439901 1.556328e-01 2.879043e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 704 957 CB_Lyso_90 CA_Lyso_124 1 1.757831e-02 2.994244e-04 ; 0.507246 2.579925e-01 2.063791e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 704 958 CB_Lyso_90 CB_Lyso_124 1 1.206649e-02 1.530405e-04 ; 0.482915 2.378460e-01 1.400560e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 704 959 @@ -43400,7 +48520,21 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_90 CG_Lyso_91 1 9.501818e-04 1.944397e-06 ; 0.356311 1.160830e-01 4.867987e-01 5.214914e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 711 OG_Lyso_90 CD1_Lyso_91 1 5.280714e-04 8.141255e-07 ; 0.339886 8.563157e-02 5.140027e-02 9.893382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 712 OG_Lyso_90 CD2_Lyso_91 1 5.280714e-04 8.141255e-07 ; 0.339886 8.563157e-02 5.140027e-02 9.893382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 713 - OG_Lyso_90 CB_Lyso_121 1 0.000000e+00 4.507786e-06 ; 0.358506 -4.507786e-06 2.503250e-05 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 933 + OG_Lyso_90 C_Lyso_91 1 0.000000e+00 9.720916e-07 ; 0.315483 -9.720916e-07 0.000000e+00 1.355406e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 714 + OG_Lyso_90 O_Lyso_91 1 0.000000e+00 8.535520e-07 ; 0.312082 -8.535520e-07 0.000000e+00 1.049837e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 715 + OG_Lyso_90 N_Lyso_92 1 0.000000e+00 7.349979e-07 ; 0.308217 -7.349979e-07 0.000000e+00 4.150787e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 716 + OG_Lyso_90 CA_Lyso_92 1 0.000000e+00 4.951367e-06 ; 0.361321 -4.951367e-06 0.000000e+00 5.773159e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 717 + OG_Lyso_90 CB_Lyso_92 1 0.000000e+00 3.127555e-06 ; 0.347750 -3.127555e-06 0.000000e+00 3.387941e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 718 + OG_Lyso_90 CG_Lyso_92 1 0.000000e+00 1.072292e-06 ; 0.318072 -1.072292e-06 0.000000e+00 2.307044e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 719 + OG_Lyso_90 OD1_Lyso_92 1 0.000000e+00 7.260207e-07 ; 0.307902 -7.260207e-07 0.000000e+00 1.813598e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 705 720 + OG_Lyso_90 OD2_Lyso_92 1 0.000000e+00 7.260207e-07 ; 0.307902 -7.260207e-07 0.000000e+00 1.813598e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 705 721 + OG_Lyso_90 C_Lyso_92 1 0.000000e+00 6.979226e-07 ; 0.306891 -6.979226e-07 0.000000e+00 1.627192e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 722 + OG_Lyso_90 O_Lyso_92 1 0.000000e+00 1.101392e-06 ; 0.318783 -1.101392e-06 0.000000e+00 2.549129e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 723 + OG_Lyso_90 N_Lyso_93 1 0.000000e+00 7.409368e-07 ; 0.308424 -7.409368e-07 0.000000e+00 3.117122e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 724 + OG_Lyso_90 CA_Lyso_93 1 0.000000e+00 3.746741e-06 ; 0.353024 -3.746741e-06 0.000000e+00 9.632665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 725 + OG_Lyso_90 CB_Lyso_93 1 0.000000e+00 3.617997e-06 ; 0.351997 -3.617997e-06 0.000000e+00 9.175657e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 726 + OG_Lyso_90 CG1_Lyso_94 1 0.000000e+00 2.147322e-06 ; 0.337022 -2.147322e-06 0.000000e+00 1.798602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 732 + OG_Lyso_90 CG2_Lyso_94 1 0.000000e+00 2.147322e-06 ; 0.337022 -2.147322e-06 0.000000e+00 1.798602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 705 733 OG_Lyso_90 C_Lyso_121 1 2.523742e-03 7.222294e-06 ; 0.376795 2.204726e-01 1.002566e-01 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 937 OG_Lyso_90 O_Lyso_121 1 6.035048e-04 4.037188e-07 ; 0.295733 2.255395e-01 1.105240e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 938 OG_Lyso_90 N_Lyso_122 1 2.387828e-03 5.696992e-06 ; 0.365545 2.502076e-01 1.776671e-01 1.225000e-06 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 939 @@ -43412,30 +48546,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OG_Lyso_90 NE2_Lyso_122 1 3.470320e-04 1.301957e-07 ; 0.268558 2.312503e-01 1.233622e-01 9.050000e-07 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 705 945 OG_Lyso_90 C_Lyso_122 1 1.650176e-03 2.177599e-06 ; 0.331188 3.126240e-01 5.904998e-01 2.500500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 946 OG_Lyso_90 O_Lyso_122 1 3.121405e-04 7.852851e-08 ; 0.251254 3.101794e-01 5.633657e-01 2.485000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 705 947 - OG_Lyso_90 N_Lyso_123 1 0.000000e+00 7.568712e-07 ; 0.308972 -7.568712e-07 5.691050e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 705 948 OG_Lyso_90 CA_Lyso_123 1 3.846597e-03 3.442476e-05 ; 0.455651 1.074540e-01 1.139251e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 949 - OG_Lyso_90 C_Lyso_123 1 0.000000e+00 1.671227e-06 ; 0.330055 -1.671227e-06 6.946000e-05 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 955 OG_Lyso_90 CA_Lyso_124 1 3.247535e-03 2.311463e-05 ; 0.438587 1.140672e-01 1.293855e-02 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 705 958 OG_Lyso_90 CB_Lyso_124 1 2.455916e-03 1.291578e-05 ; 0.417015 1.167472e-01 1.362330e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 959 OG_Lyso_90 CG_Lyso_124 1 1.041243e-03 1.078853e-06 ; 0.318103 2.512363e-01 1.812192e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 960 OG_Lyso_90 CD_Lyso_124 1 2.529147e-03 7.193825e-06 ; 0.376413 2.222943e-01 1.038333e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 961 OG_Lyso_90 CE_Lyso_124 1 7.754005e-04 5.764102e-07 ; 0.300978 2.607718e-01 2.177167e-01 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 705 962 OG_Lyso_90 NZ_Lyso_124 1 2.583917e-04 6.679963e-08 ; 0.252396 2.498752e-01 1.765345e-01 1.700000e-07 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 705 963 - OG_Lyso_90 CZ2_Lyso_126 1 0.000000e+00 1.464343e-06 ; 0.326440 -1.464343e-06 2.272450e-04 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 705 986 C_Lyso_90 CG_Lyso_91 1 0.000000e+00 9.905342e-06 ; 0.382815 -9.905342e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 711 C_Lyso_90 CD1_Lyso_91 1 0.000000e+00 4.838047e-06 ; 0.360625 -4.838047e-06 1.363859e-01 4.568058e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 712 C_Lyso_90 CD2_Lyso_91 1 0.000000e+00 4.838047e-06 ; 0.360625 -4.838047e-06 1.363859e-01 4.568058e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 713 C_Lyso_90 O_Lyso_91 1 0.000000e+00 1.363309e-06 ; 0.324501 -1.363309e-06 9.999890e-01 9.180283e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 706 715 C_Lyso_90 N_Lyso_92 1 0.000000e+00 1.575439e-05 ; 0.397909 -1.575439e-05 9.948028e-01 9.670342e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 706 716 C_Lyso_90 CA_Lyso_92 1 0.000000e+00 4.605938e-05 ; 0.435121 -4.605938e-05 6.949176e-01 8.108459e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 717 - C_Lyso_90 CB_Lyso_92 1 0.000000e+00 9.023561e-06 ; 0.379852 -9.023561e-06 2.085750e-05 1.271167e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 718 - C_Lyso_90 CG_Lyso_92 1 0.000000e+00 3.932203e-06 ; 0.354448 -3.932203e-06 5.145000e-06 5.851699e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 719 - C_Lyso_90 OD1_Lyso_92 1 0.000000e+00 5.831433e-07 ; 0.302330 -5.831433e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 720 - C_Lyso_90 OD2_Lyso_92 1 0.000000e+00 5.831433e-07 ; 0.302330 -5.831433e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 721 + C_Lyso_90 CB_Lyso_92 1 0.000000e+00 4.923258e-06 ; 0.361150 -4.923258e-06 2.085750e-05 1.271167e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 718 + C_Lyso_90 CG_Lyso_92 1 0.000000e+00 1.694081e-06 ; 0.330429 -1.694081e-06 5.145000e-06 5.851699e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 719 + C_Lyso_90 OD1_Lyso_92 1 0.000000e+00 4.372589e-07 ; 0.295163 -4.372589e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 720 + C_Lyso_90 OD2_Lyso_92 1 0.000000e+00 4.372589e-07 ; 0.295163 -4.372589e-07 3.462600e-04 3.300899e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 706 721 + C_Lyso_90 C_Lyso_92 1 0.000000e+00 1.566920e-06 ; 0.328287 -1.566920e-06 0.000000e+00 4.566435e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 722 + C_Lyso_90 O_Lyso_92 1 0.000000e+00 5.779509e-07 ; 0.302105 -5.779509e-07 0.000000e+00 3.967210e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 706 723 + C_Lyso_90 N_Lyso_93 1 0.000000e+00 6.340190e-07 ; 0.304445 -6.340190e-07 0.000000e+00 1.005562e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 706 724 + C_Lyso_90 CA_Lyso_93 1 0.000000e+00 5.861115e-06 ; 0.366436 -5.861115e-06 0.000000e+00 1.382086e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 725 + C_Lyso_90 CB_Lyso_93 1 0.000000e+00 2.297388e-06 ; 0.338924 -2.297388e-06 0.000000e+00 1.104966e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 706 726 C_Lyso_90 CA_Lyso_122 1 1.009675e-02 1.412967e-04 ; 0.490899 1.803728e-01 4.634471e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 706 940 - C_Lyso_90 CB_Lyso_122 1 0.000000e+00 6.685884e-06 ; 0.370479 -6.685884e-06 1.001750e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 941 - C_Lyso_90 CD_Lyso_122 1 0.000000e+00 2.800725e-06 ; 0.344566 -2.800725e-06 8.661350e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 706 943 - C_Lyso_90 NE2_Lyso_122 1 0.000000e+00 2.805774e-06 ; 0.344618 -2.805774e-06 8.523900e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 706 945 C_Lyso_90 CG_Lyso_124 1 7.081976e-03 4.743637e-05 ; 0.434170 2.643245e-01 2.331214e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 960 C_Lyso_90 CD_Lyso_124 1 6.739517e-03 4.479240e-05 ; 0.433607 2.535089e-01 1.893200e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 961 C_Lyso_90 CE_Lyso_124 1 3.644252e-03 1.124888e-05 ; 0.381578 2.951531e-01 4.219062e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 706 962 @@ -43455,8 +48588,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_90 CG_Lyso_92 1 0.000000e+00 6.957825e-07 ; 0.306812 -6.957825e-07 2.986212e-03 1.171338e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 719 O_Lyso_90 OD1_Lyso_92 1 0.000000e+00 3.397763e-05 ; 0.424228 -3.397763e-05 5.273377e-02 2.266825e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 707 720 O_Lyso_90 OD2_Lyso_92 1 0.000000e+00 3.397763e-05 ; 0.424228 -3.397763e-05 5.273377e-02 2.266825e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 707 721 - O_Lyso_90 O_Lyso_92 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 723 - O_Lyso_90 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 728 + O_Lyso_90 C_Lyso_92 1 0.000000e+00 4.753401e-07 ; 0.297224 -4.753401e-07 0.000000e+00 2.426632e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 722 + O_Lyso_90 O_Lyso_92 1 0.000000e+00 7.440781e-06 ; 0.373796 -7.440781e-06 0.000000e+00 8.533604e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 723 + O_Lyso_90 N_Lyso_93 1 0.000000e+00 4.311610e-07 ; 0.294818 -4.311610e-07 0.000000e+00 9.836345e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 707 724 + O_Lyso_90 CA_Lyso_93 1 0.000000e+00 2.675106e-06 ; 0.343251 -2.675106e-06 0.000000e+00 1.478535e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 707 725 + O_Lyso_90 CB_Lyso_93 1 0.000000e+00 2.758935e-06 ; 0.344135 -2.758935e-06 0.000000e+00 1.324786e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 707 726 + O_Lyso_90 O_Lyso_93 1 0.000000e+00 3.597750e-06 ; 0.351832 -3.597750e-06 0.000000e+00 5.306045e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 728 O_Lyso_90 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 735 O_Lyso_90 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 746 O_Lyso_90 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 757 @@ -43490,14 +48627,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_90 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 922 O_Lyso_90 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 930 O_Lyso_90 O_Lyso_121 1 4.496385e-03 1.990554e-05 ; 0.405215 2.539177e-01 1.908151e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 938 - O_Lyso_90 CB_Lyso_122 1 0.000000e+00 2.602373e-06 ; 0.342463 -2.602373e-06 2.145675e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 941 - O_Lyso_90 CD_Lyso_122 1 0.000000e+00 9.630126e-07 ; 0.315236 -9.630126e-07 4.910150e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 707 943 O_Lyso_90 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 944 - O_Lyso_90 NE2_Lyso_122 1 0.000000e+00 9.504532e-07 ; 0.314891 -9.504532e-07 5.404175e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 707 945 O_Lyso_90 O_Lyso_122 1 2.978711e-03 1.679977e-05 ; 0.421903 1.320363e-01 1.828323e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 707 947 O_Lyso_90 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 953 O_Lyso_90 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 707 956 - O_Lyso_90 CA_Lyso_124 1 0.000000e+00 4.446482e-06 ; 0.358098 -4.446482e-06 9.082375e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 707 958 O_Lyso_90 CB_Lyso_124 1 1.788861e-03 9.954468e-06 ; 0.420959 8.036648e-02 6.764722e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 959 O_Lyso_90 CG_Lyso_124 1 2.005836e-03 3.624153e-06 ; 0.348994 2.775394e-01 3.006202e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 960 O_Lyso_90 CD_Lyso_124 1 1.801407e-03 2.924875e-06 ; 0.342833 2.773680e-01 2.996303e-01 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 707 961 @@ -43559,19 +48692,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_91 CD1_Lyso_91 1 0.000000e+00 5.415033e-06 ; 0.364027 -5.415033e-06 9.968826e-01 8.705721e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 712 N_Lyso_91 CD2_Lyso_91 1 0.000000e+00 5.415033e-06 ; 0.364027 -5.415033e-06 9.968826e-01 8.705721e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 713 N_Lyso_91 CA_Lyso_92 1 0.000000e+00 2.407384e-05 ; 0.412220 -2.407384e-05 9.999876e-01 9.999203e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 717 - N_Lyso_91 OD1_Lyso_92 1 0.000000e+00 6.972195e-07 ; 0.306865 -6.972195e-07 4.542500e-06 1.848525e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 720 - N_Lyso_91 OD2_Lyso_92 1 0.000000e+00 6.972195e-07 ; 0.306865 -6.972195e-07 4.542500e-06 1.848525e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 721 - N_Lyso_91 CB_Lyso_95 1 0.000000e+00 7.543294e-06 ; 0.374223 -7.543294e-06 1.477500e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 738 + N_Lyso_91 CB_Lyso_92 1 0.000000e+00 2.953693e-06 ; 0.346096 -2.953693e-06 0.000000e+00 1.696756e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 718 + N_Lyso_91 CG_Lyso_92 1 0.000000e+00 8.300395e-07 ; 0.311357 -8.300395e-07 0.000000e+00 3.153742e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 719 + N_Lyso_91 OD1_Lyso_92 1 0.000000e+00 2.523205e-07 ; 0.281944 -2.523205e-07 0.000000e+00 1.877860e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 720 + N_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.523205e-07 ; 0.281944 -2.523205e-07 0.000000e+00 1.877860e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 708 721 + N_Lyso_91 C_Lyso_92 1 0.000000e+00 9.243615e-07 ; 0.314162 -9.243615e-07 0.000000e+00 5.421189e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 722 + N_Lyso_91 O_Lyso_92 1 0.000000e+00 2.628492e-07 ; 0.282906 -2.628492e-07 0.000000e+00 2.495723e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 708 723 + N_Lyso_91 N_Lyso_93 1 0.000000e+00 3.261090e-07 ; 0.288036 -3.261090e-07 0.000000e+00 8.586507e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 724 + N_Lyso_91 CA_Lyso_93 1 0.000000e+00 9.103089e-06 ; 0.380130 -9.103089e-06 0.000000e+00 5.392817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 725 + N_Lyso_91 CB_Lyso_93 1 0.000000e+00 3.022391e-06 ; 0.346760 -3.022391e-06 0.000000e+00 2.806240e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 708 726 N_Lyso_91 CG_Lyso_96 1 7.058660e-03 5.329805e-05 ; 0.442926 2.337078e-01 1.293360e-01 3.800000e-07 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 750 N_Lyso_91 NE_Lyso_96 1 2.852259e-03 1.038859e-05 ; 0.392248 1.957770e-01 6.233503e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 752 N_Lyso_91 CZ_Lyso_96 1 1.671333e-03 7.837038e-06 ; 0.409118 8.910740e-02 8.003825e-03 2.355500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 753 N_Lyso_91 NH1_Lyso_96 1 2.129564e-03 6.320746e-06 ; 0.379093 1.793714e-01 4.546017e-02 5.172000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 754 N_Lyso_91 NH2_Lyso_96 1 2.129564e-03 6.320746e-06 ; 0.379093 1.793714e-01 4.546017e-02 5.172000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 708 755 - N_Lyso_91 CA_Lyso_122 1 0.000000e+00 9.845828e-06 ; 0.382623 -9.845828e-06 2.026950e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 708 940 N_Lyso_91 CE_Lyso_124 1 2.490200e-03 2.019646e-05 ; 0.448236 7.675972e-02 6.311147e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 708 962 N_Lyso_91 NZ_Lyso_124 1 2.825882e-03 9.561638e-06 ; 0.387463 2.087928e-01 8.007657e-02 2.502000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 708 963 - N_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 2.356992e-06 ; 0.339649 -2.356992e-06 3.625750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 986 - N_Lyso_91 CZ3_Lyso_126 1 0.000000e+00 1.778162e-06 ; 0.331765 -1.778162e-06 4.466025e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 987 N_Lyso_91 CH2_Lyso_126 1 2.290267e-03 9.056167e-06 ; 0.397658 1.447998e-01 2.337315e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 708 988 CA_Lyso_91 CB_Lyso_92 1 0.000000e+00 3.630793e-05 ; 0.426580 -3.630793e-05 9.999895e-01 9.999991e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 718 CA_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.645579e-05 ; 0.399356 -1.645579e-05 9.838614e-01 7.688788e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 719 @@ -43581,7 +48717,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_91 O_Lyso_92 1 0.000000e+00 2.299003e-06 ; 0.338944 -2.299003e-06 9.999938e-01 7.552125e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 723 CA_Lyso_91 N_Lyso_93 1 0.000000e+00 1.443213e-04 ; 0.478569 -1.443213e-04 1.659421e-02 4.934365e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 724 CA_Lyso_91 CA_Lyso_93 1 0.000000e+00 7.256498e-04 ; 0.547512 -7.256498e-04 5.498294e-02 4.975503e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 725 - CA_Lyso_91 N_Lyso_95 1 0.000000e+00 1.132746e-05 ; 0.387119 -1.132746e-05 5.637500e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 736 + CA_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.851321e-05 ; 0.403296 -1.851321e-05 0.000000e+00 1.323500e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 726 + CA_Lyso_91 C_Lyso_93 1 0.000000e+00 6.411509e-06 ; 0.369187 -6.411509e-06 0.000000e+00 2.308771e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 727 + CA_Lyso_91 O_Lyso_93 1 0.000000e+00 2.403375e-06 ; 0.340201 -2.403375e-06 0.000000e+00 2.864622e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 728 + CA_Lyso_91 N_Lyso_94 1 0.000000e+00 8.174409e-06 ; 0.376737 -8.174409e-06 0.000000e+00 2.418070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 729 + CA_Lyso_91 CA_Lyso_94 1 0.000000e+00 2.211598e-05 ; 0.409316 -2.211598e-05 0.000000e+00 8.013215e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 730 + CA_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.033393e-05 ; 0.420237 -3.033393e-05 0.000000e+00 9.972003e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 731 + CA_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.341051e-05 ; 0.392603 -1.341051e-05 0.000000e+00 6.456952e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 732 + CA_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.341051e-05 ; 0.392603 -1.341051e-05 0.000000e+00 6.456952e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 709 733 CA_Lyso_91 CA_Lyso_95 1 2.590405e-02 4.943791e-04 ; 0.516950 3.393247e-01 9.870886e-01 9.120250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 737 CA_Lyso_91 CB_Lyso_95 1 8.410264e-03 5.201386e-05 ; 0.428435 3.399696e-01 9.994158e-01 1.878875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 738 CA_Lyso_91 CG_Lyso_95 1 2.262974e-02 3.960563e-04 ; 0.509542 3.232527e-01 7.245080e-01 3.504875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 739 @@ -43596,14 +48739,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_91 CZ_Lyso_96 1 1.485463e-02 1.724933e-04 ; 0.475866 3.198096e-01 6.780625e-01 2.100300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 753 CA_Lyso_91 NH1_Lyso_96 1 1.060584e-02 9.518463e-05 ; 0.455866 2.954359e-01 4.242083e-01 5.109425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 754 CA_Lyso_91 NH2_Lyso_96 1 1.060584e-02 9.518463e-05 ; 0.455866 2.954359e-01 4.242083e-01 5.109425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 709 755 - CA_Lyso_91 CG_Lyso_121 1 0.000000e+00 8.554447e-05 ; 0.458159 -8.554447e-05 1.960025e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 934 - CA_Lyso_91 O_Lyso_121 1 0.000000e+00 5.232167e-06 ; 0.362986 -5.232167e-06 2.634625e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 709 938 CA_Lyso_91 CA_Lyso_122 1 1.183185e-02 3.324356e-04 ; 0.551369 1.052780e-01 1.092533e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 709 940 CA_Lyso_91 CG_Lyso_124 1 6.985108e-03 1.662034e-04 ; 0.536304 7.339161e-02 5.915087e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 960 CA_Lyso_91 CE_Lyso_124 1 1.908876e-02 3.643393e-04 ; 0.516957 2.500285e-01 1.770561e-01 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 709 962 CA_Lyso_91 NZ_Lyso_124 1 4.259780e-03 1.815915e-05 ; 0.402672 2.498151e-01 1.763306e-01 2.499000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 709 963 - CA_Lyso_91 CE2_Lyso_126 1 0.000000e+00 1.737306e-05 ; 0.401165 -1.737306e-05 1.651625e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 984 - CA_Lyso_91 CE3_Lyso_126 1 0.000000e+00 1.942875e-05 ; 0.404921 -1.942875e-05 5.893750e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 985 CA_Lyso_91 CZ2_Lyso_126 1 9.877592e-03 1.080613e-04 ; 0.471162 2.257209e-01 1.109106e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 986 CA_Lyso_91 CZ3_Lyso_126 1 1.085059e-02 1.156025e-04 ; 0.469086 2.546126e-01 1.933836e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 987 CA_Lyso_91 CH2_Lyso_126 1 7.145080e-03 4.297880e-05 ; 0.426456 2.969614e-01 4.368452e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 709 988 @@ -43614,8 +48753,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.663138e-05 ; 0.399709 -1.663138e-05 2.336380e-02 3.990004e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 710 721 CB_Lyso_91 C_Lyso_92 1 0.000000e+00 3.694967e-06 ; 0.352615 -3.694967e-06 9.997009e-01 6.690655e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 722 CB_Lyso_91 O_Lyso_92 1 0.000000e+00 1.109515e-06 ; 0.318978 -1.109515e-06 9.982253e-01 3.172107e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 710 723 + CB_Lyso_91 N_Lyso_93 1 0.000000e+00 3.443277e-06 ; 0.350548 -3.443277e-06 0.000000e+00 1.263014e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 724 CB_Lyso_91 CA_Lyso_93 1 0.000000e+00 2.234272e-05 ; 0.409664 -2.234272e-05 5.142432e-03 1.737393e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 725 - CB_Lyso_91 N_Lyso_95 1 0.000000e+00 4.082750e-06 ; 0.355560 -4.082750e-06 6.987175e-04 2.729750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 736 + CB_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.043747e-05 ; 0.384488 -1.043747e-05 0.000000e+00 8.951322e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 726 + CB_Lyso_91 C_Lyso_93 1 0.000000e+00 3.734357e-06 ; 0.352927 -3.734357e-06 0.000000e+00 2.560843e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 727 + CB_Lyso_91 O_Lyso_93 1 0.000000e+00 2.939094e-06 ; 0.345954 -2.939094e-06 0.000000e+00 3.303043e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 710 728 + CB_Lyso_91 N_Lyso_94 1 0.000000e+00 4.158396e-06 ; 0.356104 -4.158396e-06 0.000000e+00 3.399592e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 729 + CB_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.527192e-05 ; 0.396879 -1.527192e-05 0.000000e+00 1.304525e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 730 + CB_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.905002e-05 ; 0.404257 -1.905002e-05 0.000000e+00 1.105355e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 731 + CB_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.354517e-05 ; 0.392930 -1.354517e-05 0.000000e+00 7.039702e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 732 + CB_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.354517e-05 ; 0.392930 -1.354517e-05 0.000000e+00 7.039702e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 733 CB_Lyso_91 CA_Lyso_95 1 9.496070e-03 6.632153e-05 ; 0.437205 3.399173e-01 9.984107e-01 3.401250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 710 737 CB_Lyso_91 CB_Lyso_95 1 3.253282e-03 7.782742e-06 ; 0.365709 3.399780e-01 9.995775e-01 5.210400e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 738 CB_Lyso_91 CG_Lyso_95 1 1.493020e-02 1.675341e-04 ; 0.473158 3.326351e-01 8.678638e-01 1.054957e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 739 @@ -43631,16 +48778,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_91 CZ_Lyso_96 1 8.541276e-03 7.866833e-05 ; 0.457839 2.318385e-01 1.247663e-01 2.503750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 753 CB_Lyso_91 NH1_Lyso_96 1 3.520094e-03 2.511695e-05 ; 0.438769 1.233336e-01 1.546412e-02 5.633975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 754 CB_Lyso_91 NH2_Lyso_96 1 3.520094e-03 2.511695e-05 ; 0.438769 1.233336e-01 1.546412e-02 5.633975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 710 755 - CB_Lyso_91 C_Lyso_96 1 0.000000e+00 6.714192e-06 ; 0.370609 -6.714192e-06 9.728825e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 756 CB_Lyso_91 CB_Lyso_99 1 6.881616e-03 9.680244e-05 ; 0.491322 1.223023e-01 1.516025e-02 6.562000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 770 - CB_Lyso_91 CB_Lyso_121 1 0.000000e+00 2.003411e-05 ; 0.405958 -2.003411e-05 2.055550e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 933 - CB_Lyso_91 CD1_Lyso_121 1 0.000000e+00 1.284759e-05 ; 0.391203 -1.284759e-05 6.778475e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 935 - CB_Lyso_91 CD2_Lyso_121 1 0.000000e+00 1.284759e-05 ; 0.391203 -1.284759e-05 6.778475e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 710 936 - CB_Lyso_91 CB_Lyso_122 1 0.000000e+00 2.281932e-05 ; 0.410385 -2.281932e-05 6.314500e-05 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 941 - CB_Lyso_91 CG_Lyso_122 1 0.000000e+00 2.139874e-05 ; 0.408193 -2.139874e-05 1.152875e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 942 - CB_Lyso_91 CE_Lyso_124 1 0.000000e+00 2.729220e-05 ; 0.416553 -2.729220e-05 9.487500e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 710 962 CB_Lyso_91 NZ_Lyso_124 1 4.197244e-03 3.960699e-05 ; 0.459693 1.111979e-01 1.224355e-02 2.672500e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 710 963 - CB_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 8.793682e-06 ; 0.379036 -8.793682e-06 1.135575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 986 CB_Lyso_91 CZ3_Lyso_126 1 5.165693e-03 5.025672e-05 ; 0.462038 1.327404e-01 1.853263e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 987 CB_Lyso_91 CH2_Lyso_126 1 7.249981e-03 6.217444e-05 ; 0.452424 2.113498e-01 8.411511e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 710 988 CG_Lyso_91 O_Lyso_91 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 9.998958e-01 9.994126e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 715 @@ -43652,13 +48791,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 OD2_Lyso_92 1 0.000000e+00 2.532293e-05 ; 0.413961 -2.532293e-05 1.095358e-02 2.127090e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 711 721 CG_Lyso_91 C_Lyso_92 1 0.000000e+00 5.049772e-05 ; 0.438469 -5.049772e-05 3.310778e-02 2.590899e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 722 CG_Lyso_91 O_Lyso_92 1 0.000000e+00 2.408427e-05 ; 0.412235 -2.408427e-05 1.899166e-01 2.107081e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 723 - CG_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.748659e-05 ; 0.449195 -6.748659e-05 7.598975e-04 1.697664e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 725 + CG_Lyso_91 N_Lyso_93 1 0.000000e+00 6.786893e-06 ; 0.370942 -6.786893e-06 0.000000e+00 7.700307e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 724 + CG_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.107551e-05 ; 0.445474 -6.107551e-05 7.598975e-04 1.697664e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 725 + CG_Lyso_91 CB_Lyso_93 1 0.000000e+00 2.627772e-05 ; 0.415240 -2.627772e-05 0.000000e+00 8.704324e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 726 + CG_Lyso_91 C_Lyso_93 1 0.000000e+00 7.676992e-06 ; 0.374771 -7.676992e-06 0.000000e+00 1.757049e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 727 + CG_Lyso_91 O_Lyso_93 1 0.000000e+00 6.156212e-06 ; 0.367939 -6.156212e-06 0.000000e+00 2.434815e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 728 + CG_Lyso_91 N_Lyso_94 1 0.000000e+00 8.023808e-06 ; 0.376153 -8.023808e-06 0.000000e+00 2.123140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 729 + CG_Lyso_91 CA_Lyso_94 1 0.000000e+00 3.162473e-05 ; 0.421699 -3.162473e-05 0.000000e+00 1.276058e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 730 + CG_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.144796e-05 ; 0.421502 -3.144796e-05 0.000000e+00 1.223936e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 731 + CG_Lyso_91 CG1_Lyso_94 1 0.000000e+00 1.463669e-05 ; 0.395476 -1.463669e-05 0.000000e+00 9.145227e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 732 + CG_Lyso_91 CG2_Lyso_94 1 0.000000e+00 1.463669e-05 ; 0.395476 -1.463669e-05 0.000000e+00 9.145227e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 733 CG_Lyso_91 N_Lyso_95 1 4.161256e-03 4.559669e-05 ; 0.471286 9.494136e-02 8.954715e-03 2.253625e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 736 CG_Lyso_91 CA_Lyso_95 1 1.408269e-02 1.458251e-04 ; 0.466865 3.400000e-01 1.000000e+00 1.348520e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 737 CG_Lyso_91 CB_Lyso_95 1 3.957059e-03 1.198711e-05 ; 0.380385 3.265657e-01 1.000000e+00 1.865947e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 738 CG_Lyso_91 CG_Lyso_95 1 1.491841e-02 1.837637e-04 ; 0.480569 3.027788e-01 9.781310e-01 2.884585e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 739 CG_Lyso_91 CD_Lyso_95 1 1.031312e-02 9.211125e-05 ; 0.455499 2.886736e-01 9.787992e-01 3.786662e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 740 - CG_Lyso_91 NE_Lyso_95 1 0.000000e+00 7.846042e-06 ; 0.375452 -7.846042e-06 1.140145e-03 1.109317e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 741 + CG_Lyso_91 CZ_Lyso_95 1 0.000000e+00 1.455301e-05 ; 0.395287 -1.455301e-05 0.000000e+00 3.057920e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 742 + CG_Lyso_91 NH1_Lyso_95 1 0.000000e+00 8.264116e-06 ; 0.377080 -8.264116e-06 0.000000e+00 2.612870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 743 + CG_Lyso_91 NH2_Lyso_95 1 0.000000e+00 8.264116e-06 ; 0.377080 -8.264116e-06 0.000000e+00 2.612870e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 744 CG_Lyso_91 C_Lyso_95 1 7.659298e-03 4.317506e-05 ; 0.421865 3.396918e-01 9.940861e-01 1.313375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 745 CG_Lyso_91 O_Lyso_95 1 7.377130e-03 4.252105e-05 ; 0.423434 3.199712e-01 6.801733e-01 4.669075e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 711 746 CG_Lyso_91 N_Lyso_96 1 6.880266e-03 3.514258e-05 ; 0.414990 3.367571e-01 9.395058e-01 2.501500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 747 @@ -43667,14 +48817,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 CG_Lyso_96 1 8.537382e-03 5.361952e-05 ; 0.429536 3.398338e-01 9.968065e-01 7.439300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 750 CG_Lyso_91 CD_Lyso_96 1 2.286300e-02 4.327793e-04 ; 0.516245 3.019534e-01 4.808901e-01 1.273170e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 751 CG_Lyso_91 NE_Lyso_96 1 8.598711e-03 8.730282e-05 ; 0.465335 2.117281e-01 8.472956e-02 1.909425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 752 - CG_Lyso_91 CZ_Lyso_96 1 0.000000e+00 1.839127e-05 ; 0.403074 -1.839127e-05 9.914000e-05 6.258100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 753 - CG_Lyso_91 NH1_Lyso_96 1 0.000000e+00 1.373660e-05 ; 0.393390 -1.373660e-05 7.037500e-06 9.759600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 754 - CG_Lyso_91 NH2_Lyso_96 1 0.000000e+00 1.373660e-05 ; 0.393390 -1.373660e-05 7.037500e-06 9.759600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 711 755 CG_Lyso_91 CA_Lyso_99 1 2.345903e-02 7.834262e-04 ; 0.567477 1.756152e-01 4.229032e-02 1.355975e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 769 CG_Lyso_91 CB_Lyso_99 1 1.624007e-02 2.185943e-04 ; 0.487725 3.016315e-01 4.779206e-01 1.983375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 770 CG_Lyso_91 CD1_Lyso_118 1 3.533840e-03 4.355229e-05 ; 0.480611 7.168409e-02 5.723892e-03 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 908 CG_Lyso_91 CD2_Lyso_118 1 3.533840e-03 4.355229e-05 ; 0.480611 7.168409e-02 5.723892e-03 2.502000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 711 909 - CG_Lyso_91 C_Lyso_118 1 0.000000e+00 1.831348e-05 ; 0.402931 -1.831348e-05 1.030825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 910 CG_Lyso_91 CA_Lyso_121 1 2.713216e-02 5.571236e-04 ; 0.523293 3.303370e-01 8.303217e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 932 CG_Lyso_91 CB_Lyso_121 1 1.302944e-02 1.258737e-04 ; 0.461496 3.371763e-01 9.471136e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 933 CG_Lyso_91 CG_Lyso_121 1 2.457596e-02 4.527212e-04 ; 0.513910 3.335264e-01 8.828777e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 934 @@ -43686,33 +48832,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_91 CA_Lyso_122 1 2.699020e-02 6.008082e-04 ; 0.530381 3.031212e-01 4.918188e-01 2.249500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 940 CG_Lyso_91 CB_Lyso_122 1 5.634379e-03 6.067056e-05 ; 0.469918 1.308140e-01 1.785823e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 941 CG_Lyso_91 CG_Lyso_122 1 4.142342e-03 4.760093e-05 ; 0.475038 9.011902e-02 8.161155e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 942 - CG_Lyso_91 NE2_Lyso_122 1 0.000000e+00 1.442671e-05 ; 0.395000 -1.442671e-05 7.208875e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 711 945 - CG_Lyso_91 C_Lyso_122 1 0.000000e+00 1.610481e-05 ; 0.398639 -1.610481e-05 3.118950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 946 - CG_Lyso_91 CA_Lyso_124 1 0.000000e+00 9.943525e-05 ; 0.463940 -9.943525e-05 4.900000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 711 958 - CG_Lyso_91 CD_Lyso_124 1 0.000000e+00 3.694190e-05 ; 0.427195 -3.694190e-05 5.018925e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 711 961 CG_Lyso_91 NZ_Lyso_124 1 7.714176e-03 8.146665e-05 ; 0.468398 1.826162e-01 4.838913e-02 2.038250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 711 963 CG_Lyso_91 CE3_Lyso_126 1 4.929099e-03 5.633338e-05 ; 0.474606 1.078225e-01 1.147358e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 985 CG_Lyso_91 CZ2_Lyso_126 1 4.752776e-03 5.613933e-05 ; 0.477221 1.005929e-01 9.983475e-03 1.730750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 986 CG_Lyso_91 CZ3_Lyso_126 1 9.953562e-03 7.586327e-05 ; 0.443618 3.264867e-01 7.710274e-01 2.501750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 987 CG_Lyso_91 CH2_Lyso_126 1 1.009758e-02 7.849717e-05 ; 0.445081 3.247285e-01 7.453783e-01 4.723000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 711 988 CD1_Lyso_91 C_Lyso_91 1 0.000000e+00 2.112963e-05 ; 0.407763 -2.112963e-05 9.995804e-01 9.982456e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 714 - CD1_Lyso_91 O_Lyso_91 1 0.000000e+00 3.570405e-06 ; 0.351609 -3.570405e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 715 + CD1_Lyso_91 O_Lyso_91 1 0.000000e+00 3.171608e-06 ; 0.348156 -3.171608e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 715 CD1_Lyso_91 N_Lyso_92 1 0.000000e+00 5.761427e-06 ; 0.365913 -5.761427e-06 2.070173e-02 3.152625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 716 CD1_Lyso_91 CA_Lyso_92 1 0.000000e+00 5.883514e-05 ; 0.444089 -5.883514e-05 3.273707e-01 2.773464e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 717 CD1_Lyso_91 CB_Lyso_92 1 0.000000e+00 4.641434e-06 ; 0.359380 -4.641434e-06 3.350240e-03 2.222785e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 718 CD1_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.736939e-05 ; 0.401158 -1.736939e-05 2.063347e-02 1.123113e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 719 CD1_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 712 720 CD1_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 712 721 - CD1_Lyso_91 C_Lyso_92 1 0.000000e+00 4.538469e-06 ; 0.358709 -4.538469e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 722 + CD1_Lyso_91 C_Lyso_92 1 0.000000e+00 3.219289e-06 ; 0.348589 -3.219289e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 722 CD1_Lyso_91 O_Lyso_92 1 0.000000e+00 2.566596e-06 ; 0.342069 -2.566596e-06 2.362377e-03 7.323828e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 723 + CD1_Lyso_91 N_Lyso_93 1 0.000000e+00 1.613616e-06 ; 0.329092 -1.613616e-06 0.000000e+00 1.373323e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 724 + CD1_Lyso_91 CA_Lyso_93 1 0.000000e+00 1.636393e-05 ; 0.399169 -1.636393e-05 0.000000e+00 4.365803e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 725 + CD1_Lyso_91 CB_Lyso_93 1 0.000000e+00 8.287346e-06 ; 0.377168 -8.287346e-06 0.000000e+00 3.779665e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 726 + CD1_Lyso_91 C_Lyso_93 1 0.000000e+00 2.052798e-06 ; 0.335760 -2.052798e-06 0.000000e+00 6.739612e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 727 + CD1_Lyso_91 O_Lyso_93 1 0.000000e+00 2.510248e-06 ; 0.341436 -2.510248e-06 0.000000e+00 1.183895e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 728 + CD1_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.267931e-05 ; 0.390773 -1.267931e-05 0.000000e+00 6.474355e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 730 + CD1_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.355502e-05 ; 0.392954 -1.355502e-05 0.000000e+00 6.541775e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 731 + CD1_Lyso_91 CG1_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 732 + CD1_Lyso_91 CG2_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 733 CD1_Lyso_91 CA_Lyso_95 1 8.824472e-03 5.904173e-05 ; 0.434089 3.297299e-01 9.817967e-01 1.723765e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 737 CD1_Lyso_91 CB_Lyso_95 1 2.337781e-03 4.146678e-06 ; 0.347923 3.294940e-01 9.996007e-01 1.763010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 738 CD1_Lyso_91 CG_Lyso_95 1 5.847111e-03 2.840954e-05 ; 0.411548 3.008558e-01 9.782079e-01 2.993557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 739 CD1_Lyso_91 CD_Lyso_95 1 2.206297e-03 4.249565e-06 ; 0.352734 2.863674e-01 9.815718e-01 3.969700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 740 CD1_Lyso_91 NE_Lyso_95 1 5.433347e-03 3.514901e-05 ; 0.431659 2.099722e-01 1.001511e-01 1.761667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 741 - CD1_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.775738e-06 ; 0.365988 -5.775738e-06 8.607750e-04 3.680692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 742 - CD1_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 743 - CD1_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 744 + CD1_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.394808e-06 ; 0.363913 -5.394808e-06 0.000000e+00 3.636230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 742 + CD1_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 743 + CD1_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 744 CD1_Lyso_91 C_Lyso_95 1 3.013669e-03 6.701093e-06 ; 0.361278 3.388328e-01 9.777901e-01 3.411100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 745 CD1_Lyso_91 O_Lyso_95 1 1.765262e-03 2.321097e-06 ; 0.330989 3.356332e-01 9.194040e-01 5.439825e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 746 CD1_Lyso_91 N_Lyso_96 1 1.191810e-03 1.886965e-06 ; 0.341397 1.881871e-01 5.386468e-02 3.275000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 747 @@ -43720,9 +48871,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CB_Lyso_96 1 3.246698e-03 1.778201e-05 ; 0.419846 1.481982e-01 2.495270e-02 4.562850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 749 CD1_Lyso_91 CG_Lyso_96 1 1.866516e-03 4.950319e-06 ; 0.372049 1.759422e-01 4.255726e-02 7.314350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 750 CD1_Lyso_91 CD_Lyso_96 1 4.262128e-03 4.645201e-05 ; 0.470865 9.776614e-02 9.454932e-03 1.112487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 751 - CD1_Lyso_91 NE_Lyso_96 1 0.000000e+00 3.006649e-06 ; 0.346609 -3.006649e-06 7.681425e-04 3.175325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 752 CD1_Lyso_91 C_Lyso_96 1 2.826202e-03 2.254772e-05 ; 0.447009 8.856123e-02 7.920147e-03 5.812750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 756 - CD1_Lyso_91 O_Lyso_96 1 0.000000e+00 1.580467e-06 ; 0.328523 -1.580467e-06 1.033122e-03 1.808600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 757 CD1_Lyso_91 N_Lyso_99 1 3.163099e-03 2.175727e-05 ; 0.436096 1.149639e-01 1.316374e-02 3.516500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 712 768 CD1_Lyso_91 CA_Lyso_99 1 1.487496e-02 1.768165e-04 ; 0.477725 3.128448e-01 5.930143e-01 2.662500e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 769 CD1_Lyso_91 CB_Lyso_99 1 2.706455e-03 5.466686e-06 ; 0.355539 3.349790e-01 9.079038e-01 2.000400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 770 @@ -43731,11 +48880,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CG_Lyso_118 1 3.295974e-03 3.412877e-05 ; 0.466863 7.957692e-02 6.662720e-03 5.000500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 907 CD1_Lyso_91 CD1_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 908 CD1_Lyso_91 CD2_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 909 - CD1_Lyso_91 C_Lyso_118 1 0.000000e+00 5.294805e-06 ; 0.363346 -5.294805e-06 6.557375e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 910 CD1_Lyso_91 CA_Lyso_121 1 9.903473e-03 7.278137e-05 ; 0.440933 3.368952e-01 9.420057e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 932 CD1_Lyso_91 CB_Lyso_121 1 4.506493e-03 1.501571e-05 ; 0.386472 3.381204e-01 9.644785e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 933 CD1_Lyso_91 CG_Lyso_121 1 8.199127e-03 4.991675e-05 ; 0.427313 3.366890e-01 9.382753e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 934 - CD1_Lyso_91 CD1_Lyso_121 1 5.016542e-03 2.157323e-05 ; 0.403260 2.916311e-01 3.942599e-01 1.341500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 935 + CD1_Lyso_91 CD1_Lyso_121 1 4.737063e-03 1.696953e-05 ; 0.391165 3.305891e-01 8.343591e-01 2.499500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 935 CD1_Lyso_91 CD2_Lyso_121 1 4.737063e-03 1.696953e-05 ; 0.391165 3.305891e-01 8.343591e-01 2.499500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 936 CD1_Lyso_91 C_Lyso_121 1 2.395057e-03 7.698083e-06 ; 0.384159 1.862899e-01 5.193364e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 937 CD1_Lyso_91 O_Lyso_121 1 6.635262e-04 7.213460e-07 ; 0.320662 1.525853e-01 2.715065e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 938 @@ -43743,41 +48891,42 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD1_Lyso_91 CA_Lyso_122 1 9.117908e-03 6.976254e-05 ; 0.443903 2.979258e-01 4.450279e-01 1.576750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 940 CD1_Lyso_91 CB_Lyso_122 1 1.436839e-03 4.452834e-06 ; 0.381831 1.159097e-01 1.340553e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 941 CD1_Lyso_91 CG_Lyso_122 1 1.458117e-03 6.236922e-06 ; 0.402899 8.522248e-02 7.427307e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 942 - CD1_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.492156e-06 ; 0.364456 -5.492156e-06 4.989775e-04 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 943 - CD1_Lyso_91 OE1_Lyso_122 1 0.000000e+00 1.562450e-06 ; 0.328209 -1.562450e-06 1.117350e-03 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 712 944 - CD1_Lyso_91 NE2_Lyso_122 1 0.000000e+00 5.553144e-06 ; 0.364792 -5.553144e-06 4.569425e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 712 945 CD1_Lyso_91 CA_Lyso_124 1 7.155083e-03 1.427166e-04 ; 0.520767 8.967983e-02 8.092475e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 958 - CD1_Lyso_91 CB_Lyso_124 1 0.000000e+00 1.338399e-05 ; 0.392538 -1.338399e-05 4.998375e-04 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 959 CD1_Lyso_91 CG_Lyso_124 1 3.713151e-03 2.439447e-05 ; 0.432771 1.412973e-01 2.184977e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 960 CD1_Lyso_91 CD_Lyso_124 1 2.821084e-03 2.447138e-05 ; 0.453287 8.130434e-02 6.887912e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 961 CD1_Lyso_91 CE_Lyso_124 1 2.428324e-03 1.180363e-05 ; 0.411577 1.248929e-01 1.593513e-02 2.000000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 712 962 CD1_Lyso_91 NZ_Lyso_124 1 3.226896e-03 1.244843e-05 ; 0.396024 2.091199e-01 8.058216e-02 2.514750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 712 963 - CD1_Lyso_91 CD2_Lyso_126 1 0.000000e+00 6.429792e-06 ; 0.369275 -6.429792e-06 1.362600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 982 - CD1_Lyso_91 CE2_Lyso_126 1 0.000000e+00 6.815070e-06 ; 0.371070 -6.815070e-06 7.993500e-05 2.125000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 984 CD1_Lyso_91 CE3_Lyso_126 1 2.793870e-03 1.758837e-05 ; 0.429705 1.109499e-01 1.218525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 985 CD1_Lyso_91 CZ2_Lyso_126 1 8.189054e-03 5.628119e-05 ; 0.436035 2.978820e-01 4.446528e-01 6.406500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 986 CD1_Lyso_91 CZ3_Lyso_126 1 1.675349e-03 2.080134e-06 ; 0.327842 3.373333e-01 9.499795e-01 2.505750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 987 CD1_Lyso_91 CH2_Lyso_126 1 1.790171e-03 2.383235e-06 ; 0.331674 3.361726e-01 9.289978e-01 4.997000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 712 988 - CD1_Lyso_91 CA_Lyso_153 1 0.000000e+00 3.979950e-05 ; 0.429856 -3.979950e-05 1.722250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 712 1203 - CD1_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.140875e-05 ; 0.387350 -1.140875e-05 1.693150e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 712 1204 CD2_Lyso_91 C_Lyso_91 1 0.000000e+00 2.112963e-05 ; 0.407763 -2.112963e-05 9.995804e-01 9.982456e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 714 - CD2_Lyso_91 O_Lyso_91 1 0.000000e+00 3.570405e-06 ; 0.351609 -3.570405e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 715 + CD2_Lyso_91 O_Lyso_91 1 0.000000e+00 3.171608e-06 ; 0.348156 -3.171608e-06 2.542225e-04 2.233468e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 715 CD2_Lyso_91 N_Lyso_92 1 0.000000e+00 5.761427e-06 ; 0.365913 -5.761427e-06 2.070173e-02 3.152625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 716 CD2_Lyso_91 CA_Lyso_92 1 0.000000e+00 5.883514e-05 ; 0.444089 -5.883514e-05 3.273707e-01 2.773464e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 717 CD2_Lyso_91 CB_Lyso_92 1 0.000000e+00 4.641434e-06 ; 0.359380 -4.641434e-06 3.350240e-03 2.222785e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 718 CD2_Lyso_91 CG_Lyso_92 1 0.000000e+00 1.736939e-05 ; 0.401158 -1.736939e-05 2.063347e-02 1.123113e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 719 CD2_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 713 720 CD2_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.262689e-06 ; 0.322434 -1.262689e-06 4.297637e-03 5.479917e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 713 721 - CD2_Lyso_91 C_Lyso_92 1 0.000000e+00 4.538469e-06 ; 0.358709 -4.538469e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 722 + CD2_Lyso_91 C_Lyso_92 1 0.000000e+00 3.219289e-06 ; 0.348589 -3.219289e-06 2.320225e-04 2.867024e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 722 CD2_Lyso_91 O_Lyso_92 1 0.000000e+00 2.566596e-06 ; 0.342069 -2.566596e-06 2.362377e-03 7.323828e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 723 + CD2_Lyso_91 N_Lyso_93 1 0.000000e+00 1.613616e-06 ; 0.329092 -1.613616e-06 0.000000e+00 1.373323e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 724 + CD2_Lyso_91 CA_Lyso_93 1 0.000000e+00 1.636393e-05 ; 0.399169 -1.636393e-05 0.000000e+00 4.365803e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 725 + CD2_Lyso_91 CB_Lyso_93 1 0.000000e+00 8.287346e-06 ; 0.377168 -8.287346e-06 0.000000e+00 3.779665e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 726 + CD2_Lyso_91 C_Lyso_93 1 0.000000e+00 2.052798e-06 ; 0.335760 -2.052798e-06 0.000000e+00 6.739612e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 727 + CD2_Lyso_91 O_Lyso_93 1 0.000000e+00 2.510248e-06 ; 0.341436 -2.510248e-06 0.000000e+00 1.183895e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 728 + CD2_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.267931e-05 ; 0.390773 -1.267931e-05 0.000000e+00 6.474355e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 730 + CD2_Lyso_91 CB_Lyso_94 1 0.000000e+00 1.355502e-05 ; 0.392954 -1.355502e-05 0.000000e+00 6.541775e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 731 + CD2_Lyso_91 CG1_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 732 + CD2_Lyso_91 CG2_Lyso_94 1 0.000000e+00 8.520056e-06 ; 0.378039 -8.520056e-06 0.000000e+00 7.013015e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 733 CD2_Lyso_91 CA_Lyso_95 1 8.824472e-03 5.904173e-05 ; 0.434089 3.297299e-01 9.817967e-01 1.723765e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 737 CD2_Lyso_91 CB_Lyso_95 1 2.337781e-03 4.146678e-06 ; 0.347923 3.294940e-01 9.996007e-01 1.763010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 738 CD2_Lyso_91 CG_Lyso_95 1 5.847111e-03 2.840954e-05 ; 0.411548 3.008558e-01 9.782079e-01 2.993557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 739 CD2_Lyso_91 CD_Lyso_95 1 2.206297e-03 4.249565e-06 ; 0.352734 2.863674e-01 9.815718e-01 3.969700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 740 CD2_Lyso_91 NE_Lyso_95 1 5.433347e-03 3.514901e-05 ; 0.431659 2.099722e-01 1.001511e-01 1.761667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 741 - CD2_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.775738e-06 ; 0.365988 -5.775738e-06 8.607750e-04 3.680692e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 742 - CD2_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 743 - CD2_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.179873e-06 ; 0.348231 -3.179873e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 744 + CD2_Lyso_91 CZ_Lyso_95 1 0.000000e+00 5.394808e-06 ; 0.363913 -5.394808e-06 0.000000e+00 3.636230e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 742 + CD2_Lyso_91 NH1_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 743 + CD2_Lyso_91 NH2_Lyso_95 1 0.000000e+00 3.028249e-06 ; 0.346816 -3.028249e-06 1.003607e-03 2.845725e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 744 CD2_Lyso_91 C_Lyso_95 1 3.013669e-03 6.701093e-06 ; 0.361278 3.388328e-01 9.777901e-01 3.411100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 745 CD2_Lyso_91 O_Lyso_95 1 1.765262e-03 2.321097e-06 ; 0.330989 3.356332e-01 9.194040e-01 5.439825e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 746 CD2_Lyso_91 N_Lyso_96 1 1.191810e-03 1.886965e-06 ; 0.341397 1.881871e-01 5.386468e-02 3.275000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 747 @@ -43785,17 +48934,15 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_91 CB_Lyso_96 1 3.246698e-03 1.778201e-05 ; 0.419846 1.481982e-01 2.495270e-02 4.562850e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 749 CD2_Lyso_91 CG_Lyso_96 1 1.866516e-03 4.950319e-06 ; 0.372049 1.759422e-01 4.255726e-02 7.314350e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 750 CD2_Lyso_91 CD_Lyso_96 1 4.262128e-03 4.645201e-05 ; 0.470865 9.776614e-02 9.454932e-03 1.112487e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 751 - CD2_Lyso_91 NE_Lyso_96 1 0.000000e+00 3.006649e-06 ; 0.346609 -3.006649e-06 7.681425e-04 3.175325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 752 CD2_Lyso_91 C_Lyso_96 1 2.826202e-03 2.254772e-05 ; 0.447009 8.856123e-02 7.920147e-03 5.812750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 756 - CD2_Lyso_91 O_Lyso_96 1 0.000000e+00 1.580467e-06 ; 0.328523 -1.580467e-06 1.033122e-03 1.808600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 757 CD2_Lyso_91 N_Lyso_99 1 3.163099e-03 2.175727e-05 ; 0.436096 1.149639e-01 1.316374e-02 3.516500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 713 768 CD2_Lyso_91 CA_Lyso_99 1 1.487496e-02 1.768165e-04 ; 0.477725 3.128448e-01 5.930143e-01 2.662500e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 769 CD2_Lyso_91 CB_Lyso_99 1 2.706455e-03 5.466686e-06 ; 0.355539 3.349790e-01 9.079038e-01 2.000400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 770 CD2_Lyso_91 CA_Lyso_118 1 4.424728e-03 6.212006e-05 ; 0.491161 7.879187e-02 6.562827e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 905 CD2_Lyso_91 CB_Lyso_118 1 2.548719e-03 2.315608e-05 ; 0.456798 7.013244e-02 5.555515e-03 4.860250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 906 CD2_Lyso_91 CG_Lyso_118 1 3.295974e-03 3.412877e-05 ; 0.466863 7.957692e-02 6.662720e-03 5.000500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 907 + CD2_Lyso_91 CD1_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 908 CD2_Lyso_91 CD2_Lyso_118 1 1.932199e-03 7.540401e-06 ; 0.396787 1.237797e-01 1.559742e-02 2.500000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 909 - CD2_Lyso_91 C_Lyso_118 1 0.000000e+00 5.294805e-06 ; 0.363346 -5.294805e-06 6.557375e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 910 CD2_Lyso_91 CA_Lyso_121 1 9.903473e-03 7.278137e-05 ; 0.440933 3.368952e-01 9.420057e-01 2.499000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 932 CD2_Lyso_91 CB_Lyso_121 1 4.506493e-03 1.501571e-05 ; 0.386472 3.381204e-01 9.644785e-01 2.496750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 933 CD2_Lyso_91 CG_Lyso_121 1 8.199127e-03 4.991675e-05 ; 0.427313 3.366890e-01 9.382753e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 934 @@ -43807,33 +48954,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD2_Lyso_91 CA_Lyso_122 1 9.117908e-03 6.976254e-05 ; 0.443903 2.979258e-01 4.450279e-01 1.576750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 940 CD2_Lyso_91 CB_Lyso_122 1 1.436839e-03 4.452834e-06 ; 0.381831 1.159097e-01 1.340553e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 941 CD2_Lyso_91 CG_Lyso_122 1 1.458117e-03 6.236922e-06 ; 0.402899 8.522248e-02 7.427307e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 942 - CD2_Lyso_91 CD_Lyso_122 1 0.000000e+00 5.492156e-06 ; 0.364456 -5.492156e-06 4.989775e-04 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 943 - CD2_Lyso_91 OE1_Lyso_122 1 0.000000e+00 1.562450e-06 ; 0.328209 -1.562450e-06 1.117350e-03 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 713 944 - CD2_Lyso_91 NE2_Lyso_122 1 0.000000e+00 5.553144e-06 ; 0.364792 -5.553144e-06 4.569425e-04 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 713 945 CD2_Lyso_91 CA_Lyso_124 1 7.155083e-03 1.427166e-04 ; 0.520767 8.967983e-02 8.092475e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 958 - CD2_Lyso_91 CB_Lyso_124 1 0.000000e+00 1.338399e-05 ; 0.392538 -1.338399e-05 4.998375e-04 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 959 CD2_Lyso_91 CG_Lyso_124 1 3.713151e-03 2.439447e-05 ; 0.432771 1.412973e-01 2.184977e-02 2.502000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 960 CD2_Lyso_91 CD_Lyso_124 1 2.821084e-03 2.447138e-05 ; 0.453287 8.130434e-02 6.887912e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 961 CD2_Lyso_91 CE_Lyso_124 1 2.428324e-03 1.180363e-05 ; 0.411577 1.248929e-01 1.593513e-02 2.000000e-08 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 713 962 CD2_Lyso_91 NZ_Lyso_124 1 3.226896e-03 1.244843e-05 ; 0.396024 2.091199e-01 8.058216e-02 2.514750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 713 963 - CD2_Lyso_91 CD2_Lyso_126 1 0.000000e+00 6.429792e-06 ; 0.369275 -6.429792e-06 1.362600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 982 - CD2_Lyso_91 CE2_Lyso_126 1 0.000000e+00 6.815070e-06 ; 0.371070 -6.815070e-06 7.993500e-05 2.125000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 984 CD2_Lyso_91 CE3_Lyso_126 1 2.793870e-03 1.758837e-05 ; 0.429705 1.109499e-01 1.218525e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 985 CD2_Lyso_91 CZ2_Lyso_126 1 8.189054e-03 5.628119e-05 ; 0.436035 2.978820e-01 4.446528e-01 6.406500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 986 CD2_Lyso_91 CZ3_Lyso_126 1 1.675349e-03 2.080134e-06 ; 0.327842 3.373333e-01 9.499795e-01 2.505750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 987 CD2_Lyso_91 CH2_Lyso_126 1 1.790171e-03 2.383235e-06 ; 0.331674 3.361726e-01 9.289978e-01 4.997000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 713 988 - CD2_Lyso_91 CA_Lyso_153 1 0.000000e+00 3.979950e-05 ; 0.429856 -3.979950e-05 1.722250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 713 1203 - CD2_Lyso_91 CB_Lyso_153 1 0.000000e+00 1.140875e-05 ; 0.387350 -1.140875e-05 1.693150e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 713 1204 C_Lyso_91 CG_Lyso_92 1 0.000000e+00 4.999468e-06 ; 0.361613 -4.999468e-06 9.989518e-01 9.252651e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 719 C_Lyso_91 OD1_Lyso_92 1 0.000000e+00 1.211871e-06 ; 0.321333 -1.211871e-06 3.714525e-01 3.511711e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 714 720 C_Lyso_91 OD2_Lyso_92 1 0.000000e+00 1.211871e-06 ; 0.321333 -1.211871e-06 3.714525e-01 3.511711e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 714 721 C_Lyso_91 O_Lyso_92 1 0.000000e+00 7.884006e-07 ; 0.310024 -7.884006e-07 1.000000e+00 9.456258e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 714 723 C_Lyso_91 N_Lyso_93 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.493601e-01 9.831543e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 724 C_Lyso_91 CA_Lyso_93 1 0.000000e+00 6.181704e-05 ; 0.445922 -6.181704e-05 6.773455e-01 8.943877e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 725 + C_Lyso_91 CB_Lyso_93 1 0.000000e+00 4.217531e-06 ; 0.356524 -4.217531e-06 0.000000e+00 2.483102e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 726 + C_Lyso_91 C_Lyso_93 1 0.000000e+00 1.501976e-06 ; 0.327131 -1.501976e-06 0.000000e+00 3.891579e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 727 + C_Lyso_91 O_Lyso_93 1 0.000000e+00 4.954843e-07 ; 0.298254 -4.954843e-07 0.000000e+00 3.101822e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 714 728 + C_Lyso_91 N_Lyso_94 1 0.000000e+00 1.804682e-06 ; 0.332175 -1.804682e-06 0.000000e+00 5.215560e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 729 + C_Lyso_91 CA_Lyso_94 1 0.000000e+00 3.673036e-06 ; 0.352440 -3.673036e-06 0.000000e+00 5.790975e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 730 + C_Lyso_91 CB_Lyso_94 1 0.000000e+00 5.042074e-06 ; 0.361868 -5.042074e-06 0.000000e+00 8.314567e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 731 + C_Lyso_91 CG1_Lyso_94 1 0.000000e+00 2.309155e-06 ; 0.339069 -2.309155e-06 0.000000e+00 5.555638e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 732 + C_Lyso_91 CG2_Lyso_94 1 0.000000e+00 2.309155e-06 ; 0.339069 -2.309155e-06 0.000000e+00 5.555638e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 714 733 C_Lyso_91 CA_Lyso_95 1 1.456472e-02 2.070892e-04 ; 0.492201 2.560867e-01 1.989475e-01 7.499750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 737 C_Lyso_91 CB_Lyso_95 1 9.588376e-03 7.083811e-05 ; 0.441320 3.244615e-01 7.415577e-01 5.389250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 738 C_Lyso_91 CD_Lyso_95 1 5.842831e-03 6.017306e-05 ; 0.466441 1.418354e-01 2.207720e-02 2.245750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 740 - C_Lyso_91 C_Lyso_95 1 0.000000e+00 4.147296e-06 ; 0.356025 -4.147296e-06 2.918750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 745 C_Lyso_91 N_Lyso_96 1 3.612998e-03 1.849064e-05 ; 0.415127 1.764914e-01 4.300938e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 747 C_Lyso_91 CA_Lyso_96 1 1.625709e-02 2.206453e-04 ; 0.488400 2.994547e-01 4.583152e-01 2.504750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 714 748 C_Lyso_91 CB_Lyso_96 1 1.103900e-02 9.729423e-05 ; 0.454492 3.131211e-01 5.961754e-01 1.857500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 714 749 @@ -43844,7 +48990,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_91 NH1_Lyso_96 1 3.924007e-03 1.370415e-05 ; 0.389512 2.808972e-01 3.206854e-01 2.748725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 754 C_Lyso_91 NH2_Lyso_96 1 3.924007e-03 1.370415e-05 ; 0.389512 2.808972e-01 3.206854e-01 2.748725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 714 755 C_Lyso_91 NZ_Lyso_124 1 3.363321e-03 1.913152e-05 ; 0.422503 1.478180e-01 2.477081e-02 2.428000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 714 963 - C_Lyso_91 CZ2_Lyso_126 1 0.000000e+00 5.002982e-06 ; 0.361634 -5.002982e-06 3.385000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 714 986 O_Lyso_91 O_Lyso_91 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 715 O_Lyso_91 CB_Lyso_92 1 0.000000e+00 1.036780e-05 ; 0.384274 -1.036780e-05 1.000000e+00 9.998913e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 718 O_Lyso_91 CG_Lyso_92 1 0.000000e+00 7.659574e-06 ; 0.374700 -7.659574e-06 7.162315e-02 2.180474e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 715 719 @@ -43854,10 +48999,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_91 O_Lyso_92 1 0.000000e+00 3.960573e-06 ; 0.354661 -3.960573e-06 1.000000e+00 9.635872e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 723 O_Lyso_91 N_Lyso_93 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.987022e-01 8.205054e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 724 O_Lyso_91 CA_Lyso_93 1 0.000000e+00 4.202690e-05 ; 0.431811 -4.202690e-05 2.135382e-01 6.813348e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 725 - O_Lyso_91 O_Lyso_93 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 728 - O_Lyso_91 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 735 + O_Lyso_91 CB_Lyso_93 1 0.000000e+00 1.886483e-06 ; 0.333404 -1.886483e-06 0.000000e+00 2.738358e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 726 + O_Lyso_91 C_Lyso_93 1 0.000000e+00 4.899205e-07 ; 0.297973 -4.899205e-07 0.000000e+00 3.053780e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 715 727 + O_Lyso_91 O_Lyso_93 1 0.000000e+00 7.658148e-06 ; 0.374694 -7.658148e-06 0.000000e+00 1.007782e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 728 + O_Lyso_91 N_Lyso_94 1 0.000000e+00 2.551718e-07 ; 0.282208 -2.551718e-07 0.000000e+00 9.953550e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 729 + O_Lyso_91 CA_Lyso_94 1 0.000000e+00 1.893224e-06 ; 0.333503 -1.893224e-06 0.000000e+00 1.112512e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 730 + O_Lyso_91 CB_Lyso_94 1 0.000000e+00 3.555191e-06 ; 0.351484 -3.555191e-06 0.000000e+00 1.513514e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 731 + O_Lyso_91 CG1_Lyso_94 1 0.000000e+00 2.905138e-06 ; 0.345619 -2.905138e-06 0.000000e+00 1.473185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 732 + O_Lyso_91 CG2_Lyso_94 1 0.000000e+00 2.905138e-06 ; 0.345619 -2.905138e-06 0.000000e+00 1.473185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 715 733 + O_Lyso_91 O_Lyso_94 1 0.000000e+00 3.540821e-06 ; 0.351365 -3.540821e-06 0.000000e+00 4.686545e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 715 735 O_Lyso_91 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 715 746 - O_Lyso_91 N_Lyso_96 1 0.000000e+00 9.156780e-07 ; 0.313915 -9.156780e-07 3.792500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 715 747 O_Lyso_91 CA_Lyso_96 1 3.290607e-03 2.535178e-05 ; 0.444415 1.067785e-01 1.124538e-02 3.572000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 715 748 O_Lyso_91 CB_Lyso_96 1 3.609621e-03 1.281891e-05 ; 0.390599 2.541044e-01 1.915018e-01 2.237750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 749 O_Lyso_91 CG_Lyso_96 1 1.464659e-03 1.578642e-06 ; 0.320202 3.397264e-01 9.947495e-01 1.565625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 715 750 @@ -43954,12 +49105,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_92 OD1_Lyso_92 1 0.000000e+00 6.600954e-07 ; 0.305469 -6.600954e-07 9.257190e-01 7.582442e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 716 720 N_Lyso_92 OD2_Lyso_92 1 0.000000e+00 6.600954e-07 ; 0.305469 -6.600954e-07 9.257190e-01 7.582442e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 716 721 N_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.193322e-05 ; 0.409033 -2.193322e-05 1.000000e+00 9.999367e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 725 - N_Lyso_92 N_Lyso_95 1 0.000000e+00 1.484757e-06 ; 0.326817 -1.484757e-06 1.514250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 736 + N_Lyso_92 CB_Lyso_93 1 0.000000e+00 2.146902e-06 ; 0.337016 -2.146902e-06 0.000000e+00 1.598902e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 716 726 + N_Lyso_92 C_Lyso_93 1 0.000000e+00 6.973881e-07 ; 0.306871 -6.973881e-07 0.000000e+00 2.122078e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 727 + N_Lyso_92 O_Lyso_93 1 0.000000e+00 1.724713e-07 ; 0.273145 -1.724713e-07 0.000000e+00 9.403880e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 716 728 N_Lyso_92 CA_Lyso_95 1 1.207039e-02 1.131617e-04 ; 0.459194 3.218721e-01 7.055134e-01 4.436250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 737 N_Lyso_92 CB_Lyso_95 1 4.830719e-03 1.723469e-05 ; 0.390900 3.385012e-01 9.715718e-01 5.066500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 738 N_Lyso_92 CG_Lyso_95 1 7.103601e-03 4.933029e-05 ; 0.436790 2.557311e-01 1.975909e-01 4.950750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 739 N_Lyso_92 CD_Lyso_95 1 6.838013e-03 4.265714e-05 ; 0.429052 2.740363e-01 2.810240e-01 6.914000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 740 - N_Lyso_92 C_Lyso_95 1 0.000000e+00 1.678545e-06 ; 0.330175 -1.678545e-06 6.880200e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 745 N_Lyso_92 N_Lyso_96 1 1.838298e-03 6.474423e-06 ; 0.390060 1.304880e-01 1.774656e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 747 N_Lyso_92 CA_Lyso_96 1 8.163750e-03 8.831941e-05 ; 0.470285 1.886528e-01 5.434952e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 716 748 N_Lyso_92 CB_Lyso_96 1 5.806746e-03 4.153448e-05 ; 0.438948 2.029537e-01 7.156613e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 716 749 @@ -43970,21 +49122,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_92 NH1_Lyso_96 1 1.128848e-03 3.567183e-06 ; 0.383073 8.930705e-02 8.034632e-03 1.347325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 754 N_Lyso_92 NH2_Lyso_96 1 1.128848e-03 3.567183e-06 ; 0.383073 8.930705e-02 8.034632e-03 1.347325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 716 755 N_Lyso_92 NZ_Lyso_124 1 1.699157e-03 7.164138e-06 ; 0.401934 1.007496e-01 1.001361e-02 1.590000e-06 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 716 963 - N_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.948877e-06 ; 0.334309 -1.948877e-06 2.129575e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 716 986 CA_Lyso_92 CB_Lyso_93 1 0.000000e+00 3.440637e-05 ; 0.424672 -3.440637e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 726 CA_Lyso_92 C_Lyso_93 1 0.000000e+00 1.318451e-05 ; 0.392047 -1.318451e-05 9.999914e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 727 CA_Lyso_92 O_Lyso_93 1 0.000000e+00 8.306989e-05 ; 0.457039 -8.306989e-05 1.075977e-02 6.772941e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 717 728 CA_Lyso_92 N_Lyso_94 1 0.000000e+00 8.158528e-06 ; 0.376676 -8.158528e-06 9.997023e-01 4.270983e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 729 CA_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.567099e-05 ; 0.442048 -5.567099e-05 9.987429e-01 4.081494e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 730 CA_Lyso_92 CB_Lyso_94 1 0.000000e+00 1.318019e-04 ; 0.474963 -1.318019e-04 3.584397e-01 2.187435e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 731 - CA_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.798664e-05 ; 0.417426 -2.798664e-05 3.076225e-04 1.607043e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 732 - CA_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.798664e-05 ; 0.417426 -2.798664e-05 3.076225e-04 1.607043e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 733 + CA_Lyso_92 CG1_Lyso_94 1 0.000000e+00 1.858768e-05 ; 0.403431 -1.858768e-05 0.000000e+00 9.064545e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 732 + CA_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.858768e-05 ; 0.403431 -1.858768e-05 0.000000e+00 9.064545e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 717 733 CA_Lyso_92 C_Lyso_94 1 5.387359e-03 8.128599e-05 ; 0.497096 8.926396e-02 1.115403e-01 2.001960e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 734 + CA_Lyso_92 O_Lyso_94 1 0.000000e+00 2.417722e-06 ; 0.340369 -2.417722e-06 0.000000e+00 2.895424e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 717 735 CA_Lyso_92 N_Lyso_95 1 9.437983e-03 7.194320e-05 ; 0.443627 3.095342e-01 9.096137e-01 2.355530e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 736 CA_Lyso_92 CA_Lyso_95 1 1.374951e-02 1.879474e-04 ; 0.488980 2.514655e-01 9.999925e-01 7.916017e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 717 737 CA_Lyso_92 CB_Lyso_95 1 8.305037e-03 6.522019e-05 ; 0.445834 2.643876e-01 9.997036e-01 6.171505e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 738 CA_Lyso_92 CG_Lyso_95 1 1.610832e-02 2.588196e-04 ; 0.502332 2.506359e-01 8.240497e-01 6.628203e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 739 CA_Lyso_92 CD_Lyso_95 1 1.870491e-02 3.350360e-04 ; 0.511512 2.610717e-01 7.010298e-01 4.612830e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 717 740 + CA_Lyso_92 CZ_Lyso_95 1 0.000000e+00 1.446329e-05 ; 0.395084 -1.446329e-05 0.000000e+00 2.923437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 742 CA_Lyso_92 NH1_Lyso_95 1 0.000000e+00 7.645853e-06 ; 0.374644 -7.645853e-06 2.300145e-03 2.445310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 743 CA_Lyso_92 NH2_Lyso_95 1 0.000000e+00 7.645853e-06 ; 0.374644 -7.645853e-06 2.300145e-03 2.445310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 744 CA_Lyso_92 C_Lyso_95 1 1.625264e-02 2.444633e-04 ; 0.496838 2.701309e-01 2.606787e-01 4.860100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 745 @@ -43997,45 +49150,45 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_92 CZ_Lyso_96 1 7.377605e-03 4.677602e-05 ; 0.430214 2.909026e-01 3.887713e-01 8.216825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 753 CA_Lyso_92 NH1_Lyso_96 1 1.919463e-03 4.662127e-06 ; 0.366635 1.975675e-01 9.074742e-02 2.026602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 754 CA_Lyso_92 NH2_Lyso_96 1 1.919463e-03 4.662127e-06 ; 0.366635 1.975675e-01 9.074742e-02 2.026602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 717 755 - CA_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 1.674255e-05 ; 0.399931 -1.674255e-05 2.265550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 986 - CA_Lyso_92 CH2_Lyso_126 1 0.000000e+00 1.480241e-05 ; 0.395847 -1.480241e-05 5.991550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 717 988 CB_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.275998e-05 ; 0.410296 -2.275998e-05 1.000000e+00 9.999985e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 725 CB_Lyso_92 CB_Lyso_93 1 0.000000e+00 9.436656e-06 ; 0.381272 -9.436656e-06 9.905622e-01 3.754064e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 726 CB_Lyso_92 C_Lyso_93 1 0.000000e+00 8.696745e-06 ; 0.378686 -8.696745e-06 7.013477e-01 5.798585e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 727 + CB_Lyso_92 O_Lyso_93 1 0.000000e+00 2.046478e-06 ; 0.335674 -2.046478e-06 0.000000e+00 2.643317e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 728 CB_Lyso_92 N_Lyso_94 1 1.358166e-03 6.027618e-06 ; 0.405383 7.650675e-02 5.487697e-01 1.258999e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 729 CB_Lyso_92 CA_Lyso_94 1 0.000000e+00 3.916335e-05 ; 0.429279 -3.916335e-05 4.755362e-01 1.444850e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 730 CB_Lyso_92 CB_Lyso_94 1 0.000000e+00 9.458589e-05 ; 0.462011 -9.458589e-05 3.709702e-01 1.213694e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 731 - CB_Lyso_92 CG1_Lyso_94 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 1.047346e-02 1.041469e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 732 - CB_Lyso_92 CG2_Lyso_94 1 0.000000e+00 2.303962e-04 ; 0.497591 -2.303962e-04 1.047346e-02 1.041469e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 733 + CB_Lyso_92 CG1_Lyso_94 1 0.000000e+00 1.367613e-05 ; 0.393245 -1.367613e-05 0.000000e+00 6.080583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 732 + CB_Lyso_92 CG2_Lyso_94 1 0.000000e+00 1.367613e-05 ; 0.393245 -1.367613e-05 0.000000e+00 6.080583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 718 733 CB_Lyso_92 C_Lyso_94 1 0.000000e+00 2.680881e-06 ; 0.343313 -2.680881e-06 3.664802e-03 2.204127e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 734 + CB_Lyso_92 O_Lyso_94 1 0.000000e+00 3.511972e-06 ; 0.351126 -3.511972e-06 0.000000e+00 3.372123e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 735 CB_Lyso_92 N_Lyso_95 1 6.369650e-03 3.982507e-05 ; 0.429214 2.546916e-01 3.719508e-01 2.767165e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 736 CB_Lyso_92 CA_Lyso_95 1 1.224206e-02 1.915523e-04 ; 0.500118 1.955969e-01 5.201260e-01 1.206454e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 718 737 CB_Lyso_92 CB_Lyso_95 1 8.474593e-03 7.819278e-05 ; 0.457975 2.296207e-01 7.171506e-01 8.643240e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 738 CB_Lyso_92 CG_Lyso_95 1 9.453160e-03 1.062085e-04 ; 0.473257 2.103463e-01 5.240523e-01 9.152012e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 739 CB_Lyso_92 CD_Lyso_95 1 1.112523e-02 1.415998e-04 ; 0.483199 2.185221e-01 5.515940e-01 8.230687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 740 - CB_Lyso_92 CZ_Lyso_95 1 0.000000e+00 9.516684e-06 ; 0.381540 -9.516684e-06 1.808100e-04 4.841385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 742 + CB_Lyso_92 NE_Lyso_95 1 0.000000e+00 4.010044e-06 ; 0.355028 -4.010044e-06 0.000000e+00 2.610720e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 741 + CB_Lyso_92 CZ_Lyso_95 1 0.000000e+00 7.507274e-06 ; 0.374073 -7.507274e-06 1.808100e-04 4.841385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 742 CB_Lyso_92 NH1_Lyso_95 1 6.493709e-03 4.196858e-05 ; 0.431591 2.511894e-01 4.997338e-01 3.977002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 743 CB_Lyso_92 NH2_Lyso_95 1 6.493709e-03 4.196858e-05 ; 0.431591 2.511894e-01 4.997338e-01 3.977002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 744 + CB_Lyso_92 O_Lyso_95 1 0.000000e+00 2.112870e-06 ; 0.336568 -2.112870e-06 0.000000e+00 1.975455e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 746 CB_Lyso_92 CG_Lyso_96 1 9.236747e-03 1.373646e-04 ; 0.495898 1.552757e-01 3.688305e-02 1.858627e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 750 CB_Lyso_92 CD_Lyso_96 1 8.772263e-03 1.119125e-04 ; 0.483386 1.719034e-01 6.533662e-02 2.390917e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 751 - CB_Lyso_92 NH1_Lyso_96 1 0.000000e+00 4.182098e-06 ; 0.356273 -4.182098e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 754 - CB_Lyso_92 NH2_Lyso_96 1 0.000000e+00 4.182098e-06 ; 0.356273 -4.182098e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 755 - CB_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.528111e-06 ; 0.374160 -7.528111e-06 4.181875e-04 2.500000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 718 963 - CB_Lyso_92 CZ2_Lyso_126 1 0.000000e+00 7.961733e-06 ; 0.375910 -7.961733e-06 2.681775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 986 - CB_Lyso_92 CH2_Lyso_126 1 0.000000e+00 8.328454e-06 ; 0.377323 -8.328454e-06 1.836175e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 718 988 + CB_Lyso_92 NH1_Lyso_96 1 0.000000e+00 3.833758e-06 ; 0.353700 -3.833758e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 754 + CB_Lyso_92 NH2_Lyso_96 1 0.000000e+00 3.833758e-06 ; 0.353700 -3.833758e-06 7.751500e-04 1.907670e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 718 755 CB_Lyso_92 CA_Lyso_156 1 5.836554e-03 9.346661e-05 ; 0.502054 9.111639e-02 8.319297e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 718 1226 - CB_Lyso_92 O_Lyso_156 1 0.000000e+00 2.756622e-06 ; 0.344111 -2.756622e-06 1.300550e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 718 1228 CG_Lyso_92 O_Lyso_92 1 0.000000e+00 1.083170e-06 ; 0.318340 -1.083170e-06 9.042562e-01 6.408162e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 723 CG_Lyso_92 N_Lyso_93 1 0.000000e+00 3.152572e-06 ; 0.347981 -3.152572e-06 9.952160e-01 7.605140e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 724 CG_Lyso_92 CA_Lyso_93 1 0.000000e+00 2.930064e-05 ; 0.419025 -2.930064e-05 8.470319e-01 3.289101e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 725 CG_Lyso_92 CB_Lyso_93 1 0.000000e+00 6.413112e-06 ; 0.369195 -6.413112e-06 2.115489e-02 3.185128e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 726 CG_Lyso_92 C_Lyso_93 1 0.000000e+00 5.220420e-06 ; 0.362918 -5.220420e-06 1.786747e-01 9.350687e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 727 + CG_Lyso_92 O_Lyso_93 1 0.000000e+00 7.104816e-07 ; 0.307347 -7.104816e-07 0.000000e+00 7.383281e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 728 CG_Lyso_92 N_Lyso_94 1 1.718530e-03 4.612525e-06 ; 0.372789 1.600720e-01 3.946576e-01 1.813439e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 729 CG_Lyso_92 CA_Lyso_94 1 3.760736e-03 2.453547e-05 ; 0.432269 1.441090e-01 4.217790e-01 2.634934e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 730 CG_Lyso_92 CB_Lyso_94 1 3.617282e-03 2.485360e-05 ; 0.436015 1.316180e-01 4.091819e-01 3.250786e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 731 - CG_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.152050e-06 ; 0.356059 -4.152050e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 732 - CG_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.152050e-06 ; 0.356059 -4.152050e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 733 + CG_Lyso_92 CG1_Lyso_94 1 0.000000e+00 4.024436e-06 ; 0.355134 -4.024436e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 732 + CG_Lyso_92 CG2_Lyso_94 1 0.000000e+00 4.024436e-06 ; 0.355134 -4.024436e-06 1.207555e-03 2.189428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 719 733 CG_Lyso_92 C_Lyso_94 1 5.555389e-03 3.203689e-05 ; 0.423470 2.408345e-01 2.802974e-01 2.722527e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 734 + CG_Lyso_92 O_Lyso_94 1 0.000000e+00 3.432482e-07 ; 0.289268 -3.432482e-07 0.000000e+00 7.428535e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 719 735 CG_Lyso_92 N_Lyso_95 1 1.819819e-03 2.797806e-06 ; 0.339728 2.959229e-01 4.282023e-01 4.681175e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 736 CG_Lyso_92 CA_Lyso_95 1 4.585460e-03 1.968961e-05 ; 0.403158 2.669738e-01 4.772259e-01 2.803052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 719 737 CG_Lyso_92 CB_Lyso_95 1 2.115216e-03 3.907447e-06 ; 0.350286 2.862572e-01 7.277784e-01 2.949552e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 738 @@ -44045,9 +49198,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_92 CZ_Lyso_95 1 5.154018e-03 2.357204e-05 ; 0.407420 2.817310e-01 6.787432e-01 3.001147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 742 CG_Lyso_92 NH1_Lyso_95 1 1.053942e-03 9.288764e-07 ; 0.309640 2.989616e-01 7.621067e-01 2.418810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 743 CG_Lyso_92 NH2_Lyso_95 1 1.053942e-03 9.288764e-07 ; 0.309640 2.989616e-01 7.621067e-01 2.418810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 744 - CG_Lyso_92 C_Lyso_95 1 0.000000e+00 3.429864e-06 ; 0.350434 -3.429864e-06 1.776900e-04 2.174325e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 745 - CG_Lyso_92 NZ_Lyso_124 1 0.000000e+00 3.164088e-06 ; 0.348087 -3.164088e-06 3.456700e-04 4.597000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 719 963 - CG_Lyso_92 CE2_Lyso_126 1 0.000000e+00 3.008504e-06 ; 0.346627 -3.008504e-06 5.133250e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 984 + CG_Lyso_92 CD_Lyso_96 1 0.000000e+00 6.583312e-06 ; 0.370002 -6.583312e-06 0.000000e+00 1.864175e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 751 + CG_Lyso_92 CZ_Lyso_96 1 0.000000e+00 2.654868e-06 ; 0.343034 -2.654868e-06 0.000000e+00 1.660305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 753 + CG_Lyso_92 NH1_Lyso_96 1 0.000000e+00 1.571023e-06 ; 0.328359 -1.571023e-06 0.000000e+00 1.892715e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 754 + CG_Lyso_92 NH2_Lyso_96 1 0.000000e+00 1.571023e-06 ; 0.328359 -1.571023e-06 0.000000e+00 1.892715e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 719 755 CG_Lyso_92 CZ2_Lyso_126 1 2.210333e-03 1.111311e-05 ; 0.413901 1.099056e-01 1.194284e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 986 CG_Lyso_92 CA_Lyso_156 1 7.309872e-03 4.587637e-05 ; 0.429484 2.911860e-01 3.908974e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 719 1226 CG_Lyso_92 C_Lyso_156 1 1.788840e-03 1.038734e-05 ; 0.423957 7.701561e-02 6.342300e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 719 1227 @@ -44077,9 +49231,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 CZ_Lyso_95 1 1.449203e-03 1.906567e-06 ; 0.331020 2.753890e-01 4.353252e-01 2.174680e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 742 OD1_Lyso_92 NH1_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 743 OD1_Lyso_92 NH2_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 744 - OD1_Lyso_92 C_Lyso_95 1 0.000000e+00 8.888517e-07 ; 0.313138 -8.888517e-07 1.687100e-04 1.854750e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 745 - OD1_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 746 - OD1_Lyso_92 N_Lyso_96 1 0.000000e+00 7.021222e-07 ; 0.307044 -7.021222e-07 7.327500e-06 7.547000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 720 747 + OD1_Lyso_92 O_Lyso_95 1 0.000000e+00 2.438481e-06 ; 0.340612 -2.438481e-06 0.000000e+00 1.480280e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 746 OD1_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 757 OD1_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 762 OD1_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 767 @@ -44115,14 +49267,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 947 OD1_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 953 OD1_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 956 - OD1_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.829963e-06 ; 0.344864 -2.829963e-06 1.180000e-05 2.496750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 720 962 - OD1_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.544937e-07 ; 0.308891 -7.544937e-07 6.251050e-04 2.499000e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 720 963 OD1_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 965 OD1_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 976 - OD1_Lyso_92 NE1_Lyso_126 1 0.000000e+00 8.182960e-07 ; 0.310987 -8.182960e-07 2.741500e-05 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 720 983 - OD1_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.856824e-07 ; 0.309935 -7.856824e-07 4.624425e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 984 OD1_Lyso_92 CZ2_Lyso_126 1 1.267004e-03 2.961562e-06 ; 0.364298 1.355112e-01 1.954759e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 986 - OD1_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 8.171231e-07 ; 0.310950 -8.171231e-07 3.400975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 987 OD1_Lyso_92 CH2_Lyso_126 1 1.209353e-03 2.614984e-06 ; 0.359600 1.398226e-01 2.123847e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 988 OD1_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 990 OD1_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 720 995 @@ -44161,7 +49308,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD1_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1201 OD1_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1206 OD1_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1217 - OD1_Lyso_92 O_Lyso_155 1 0.000000e+00 2.817280e-06 ; 0.344735 -2.817280e-06 5.054875e-04 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 1224 + OD1_Lyso_92 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 720 1224 OD1_Lyso_92 CA_Lyso_156 1 2.371814e-03 5.075816e-06 ; 0.358981 2.770738e-01 2.979390e-01 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 720 1226 OD1_Lyso_92 C_Lyso_156 1 1.361652e-03 3.692614e-06 ; 0.373432 1.255274e-01 1.613090e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 720 1227 OD1_Lyso_92 O_Lyso_156 1 2.522931e-03 5.992706e-06 ; 0.365275 2.655386e-01 2.386318e-01 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 720 1228 @@ -44198,9 +49345,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 CZ_Lyso_95 1 1.449203e-03 1.906567e-06 ; 0.331020 2.753890e-01 4.353252e-01 2.174680e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 742 OD2_Lyso_92 NH1_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 743 OD2_Lyso_92 NH2_Lyso_95 1 2.637574e-04 5.546800e-08 ; 0.243859 3.135501e-01 7.272197e-01 1.743155e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 744 - OD2_Lyso_92 C_Lyso_95 1 0.000000e+00 8.888517e-07 ; 0.313138 -8.888517e-07 1.687100e-04 1.854750e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 745 - OD2_Lyso_92 O_Lyso_95 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 746 - OD2_Lyso_92 N_Lyso_96 1 0.000000e+00 7.021222e-07 ; 0.307044 -7.021222e-07 7.327500e-06 7.547000e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 721 747 + OD2_Lyso_92 O_Lyso_95 1 0.000000e+00 2.438481e-06 ; 0.340612 -2.438481e-06 0.000000e+00 1.480280e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 746 OD2_Lyso_92 O_Lyso_96 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 757 OD2_Lyso_92 O_Lyso_97 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 762 OD2_Lyso_92 O_Lyso_98 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 767 @@ -44236,14 +49381,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 O_Lyso_122 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 947 OD2_Lyso_92 OE1_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 953 OD2_Lyso_92 O_Lyso_123 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 956 - OD2_Lyso_92 CE_Lyso_124 1 0.000000e+00 2.829963e-06 ; 0.344864 -2.829963e-06 1.180000e-05 2.496750e-05 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 721 962 - OD2_Lyso_92 NZ_Lyso_124 1 0.000000e+00 7.544937e-07 ; 0.308891 -7.544937e-07 6.251050e-04 2.499000e-05 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 721 963 OD2_Lyso_92 O_Lyso_124 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 965 OD2_Lyso_92 O_Lyso_125 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 976 - OD2_Lyso_92 NE1_Lyso_126 1 0.000000e+00 8.182960e-07 ; 0.310987 -8.182960e-07 2.741500e-05 0.000000e+00 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 721 983 - OD2_Lyso_92 CE2_Lyso_126 1 0.000000e+00 7.856824e-07 ; 0.309935 -7.856824e-07 4.624425e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 984 OD2_Lyso_92 CZ2_Lyso_126 1 1.267004e-03 2.961562e-06 ; 0.364298 1.355112e-01 1.954759e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 986 - OD2_Lyso_92 CZ3_Lyso_126 1 0.000000e+00 8.171231e-07 ; 0.310950 -8.171231e-07 3.400975e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 987 OD2_Lyso_92 CH2_Lyso_126 1 1.209353e-03 2.614984e-06 ; 0.359600 1.398226e-01 2.123847e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 988 OD2_Lyso_92 O_Lyso_126 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 990 OD2_Lyso_92 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 721 995 @@ -44282,7 +49422,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 OD2_Lyso_92 O_Lyso_152 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1201 OD2_Lyso_92 O_Lyso_153 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1206 OD2_Lyso_92 O_Lyso_154 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1217 - OD2_Lyso_92 O_Lyso_155 1 0.000000e+00 2.817280e-06 ; 0.344735 -2.817280e-06 5.054875e-04 0.000000e+00 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 1224 + OD2_Lyso_92 O_Lyso_155 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 721 1224 OD2_Lyso_92 CA_Lyso_156 1 2.371814e-03 5.075816e-06 ; 0.358981 2.770738e-01 2.979390e-01 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 721 1226 OD2_Lyso_92 C_Lyso_156 1 1.361652e-03 3.692614e-06 ; 0.373432 1.255274e-01 1.613090e-02 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 721 1227 OD2_Lyso_92 O_Lyso_156 1 2.522931e-03 5.992706e-06 ; 0.365275 2.655386e-01 2.386318e-01 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 721 1228 @@ -44299,9 +49439,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_92 N_Lyso_94 1 0.000000e+00 1.127528e-06 ; 0.319407 -1.127528e-06 1.000000e+00 9.175268e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 722 729 C_Lyso_92 CA_Lyso_94 1 0.000000e+00 5.177322e-06 ; 0.362668 -5.177322e-06 9.999825e-01 7.281603e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 730 C_Lyso_92 CB_Lyso_94 1 0.000000e+00 2.559400e-05 ; 0.414329 -2.559400e-05 7.756319e-01 2.668553e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 731 - C_Lyso_92 CG1_Lyso_94 1 0.000000e+00 6.802142e-06 ; 0.371011 -6.802142e-06 5.798000e-05 1.651682e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 732 - C_Lyso_92 CG2_Lyso_94 1 0.000000e+00 6.802142e-06 ; 0.371011 -6.802142e-06 5.798000e-05 1.651682e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 733 + C_Lyso_92 CG1_Lyso_94 1 0.000000e+00 3.935225e-06 ; 0.354471 -3.935225e-06 0.000000e+00 1.007716e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 732 + C_Lyso_92 CG2_Lyso_94 1 0.000000e+00 3.935225e-06 ; 0.354471 -3.935225e-06 0.000000e+00 1.007716e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 722 733 C_Lyso_92 C_Lyso_94 1 3.598338e-03 1.862432e-05 ; 0.415907 1.738056e-01 9.566746e-01 3.375018e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 722 734 + C_Lyso_92 O_Lyso_94 1 0.000000e+00 4.942416e-07 ; 0.298191 -4.942416e-07 0.000000e+00 2.767978e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 722 735 C_Lyso_92 N_Lyso_95 1 2.398068e-03 4.943303e-06 ; 0.356746 2.908345e-01 9.996392e-01 3.709777e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 722 736 C_Lyso_92 CA_Lyso_95 1 5.668551e-03 2.896801e-05 ; 0.415025 2.773100e-01 1.000000e+00 4.814247e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 722 737 C_Lyso_92 CB_Lyso_95 1 5.554292e-03 2.594031e-05 ; 0.408844 2.973187e-01 9.974907e-01 3.267570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 722 738 @@ -44324,6 +49465,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 N_Lyso_94 1 0.000000e+00 6.523242e-07 ; 0.305168 -6.523242e-07 9.999678e-01 5.746197e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 729 O_Lyso_92 CA_Lyso_94 1 0.000000e+00 1.918016e-06 ; 0.333865 -1.918016e-06 9.999865e-01 4.342539e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 723 730 O_Lyso_92 CB_Lyso_94 1 0.000000e+00 2.269498e-05 ; 0.410199 -2.269498e-05 4.042240e-01 2.349388e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 723 731 + O_Lyso_92 CG1_Lyso_94 1 0.000000e+00 3.084518e-06 ; 0.347349 -3.084518e-06 0.000000e+00 1.203467e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 723 732 + O_Lyso_92 CG2_Lyso_94 1 0.000000e+00 3.084518e-06 ; 0.347349 -3.084518e-06 0.000000e+00 1.203467e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 723 733 O_Lyso_92 C_Lyso_94 1 1.208965e-03 1.840064e-06 ; 0.339159 1.985795e-01 9.988500e-01 2.187647e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 734 O_Lyso_92 O_Lyso_94 1 2.898037e-03 1.603049e-05 ; 0.420540 1.309788e-01 8.867949e-01 7.132418e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 723 735 O_Lyso_92 N_Lyso_95 1 4.211165e-04 1.559103e-07 ; 0.267965 2.843609e-01 1.000000e+00 4.203430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 736 @@ -44331,6 +49474,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 CB_Lyso_95 1 1.069474e-03 1.044863e-06 ; 0.315003 2.736665e-01 9.999936e-01 5.163855e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 738 O_Lyso_92 CG_Lyso_95 1 4.025567e-03 1.706322e-05 ; 0.402290 2.374287e-01 5.912045e-01 6.131307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 739 O_Lyso_92 CD_Lyso_95 1 1.702089e-03 9.345548e-06 ; 0.420020 7.749965e-02 1.687324e-02 3.797835e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 723 740 + O_Lyso_92 NE_Lyso_95 1 0.000000e+00 4.818901e-07 ; 0.297563 -4.818901e-07 0.000000e+00 1.479740e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 741 + O_Lyso_92 CZ_Lyso_95 1 0.000000e+00 8.320629e-07 ; 0.311420 -8.320629e-07 0.000000e+00 1.500452e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 742 O_Lyso_92 C_Lyso_95 1 1.355413e-03 1.350845e-06 ; 0.316050 3.399991e-01 9.999830e-01 7.003975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 745 O_Lyso_92 O_Lyso_95 1 6.117398e-03 3.473282e-05 ; 0.422372 2.693603e-01 9.535243e-01 5.349283e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 723 746 O_Lyso_92 N_Lyso_96 1 2.986598e-04 6.558653e-08 ; 0.245625 3.400000e-01 1.000000e+00 2.102575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 747 @@ -44342,9 +49487,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_92 CZ_Lyso_96 1 1.063558e-03 1.816653e-06 ; 0.345742 1.556646e-01 2.880810e-02 5.304375e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 753 O_Lyso_92 NH1_Lyso_96 1 7.363263e-04 1.432531e-06 ; 0.353323 9.461863e-02 8.899277e-03 7.611300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 754 O_Lyso_92 NH2_Lyso_96 1 7.363263e-04 1.432531e-06 ; 0.353323 9.461863e-02 8.899277e-03 7.611300e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 755 - O_Lyso_92 C_Lyso_96 1 0.000000e+00 9.025079e-07 ; 0.313536 -9.025079e-07 7.924800e-04 1.198250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 723 756 O_Lyso_92 O_Lyso_96 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 757 - O_Lyso_92 N_Lyso_97 1 0.000000e+00 9.444370e-07 ; 0.314725 -9.444370e-07 2.562500e-06 2.405000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 723 758 O_Lyso_92 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 762 O_Lyso_92 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 767 O_Lyso_92 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 723 772 @@ -44434,9 +49577,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_93 CG1_Lyso_94 1 0.000000e+00 1.973358e-06 ; 0.334657 -1.973358e-06 4.137175e-03 1.716536e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 724 732 N_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.973358e-06 ; 0.334657 -1.973358e-06 4.137175e-03 1.716536e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 724 733 N_Lyso_93 C_Lyso_94 1 0.000000e+00 2.102583e-06 ; 0.336431 -2.102583e-06 7.344711e-02 3.822321e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 724 734 + N_Lyso_93 O_Lyso_94 1 0.000000e+00 2.040237e-07 ; 0.276996 -2.040237e-07 0.000000e+00 1.408736e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 724 735 N_Lyso_93 N_Lyso_95 1 3.122830e-03 1.149300e-05 ; 0.392929 2.121305e-01 2.410172e-01 4.067045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 724 736 N_Lyso_93 CA_Lyso_95 1 1.197309e-02 1.356472e-04 ; 0.473915 2.642054e-01 2.633067e-01 1.631192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 724 737 - N_Lyso_93 CB_Lyso_95 1 0.000000e+00 4.309308e-06 ; 0.357164 -4.309308e-06 4.668600e-04 5.375075e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 738 + N_Lyso_93 CG_Lyso_95 1 0.000000e+00 3.723004e-06 ; 0.352837 -3.723004e-06 0.000000e+00 1.566380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 739 N_Lyso_93 N_Lyso_96 1 3.487915e-03 1.335235e-05 ; 0.395517 2.277791e-01 1.153913e-01 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 724 747 N_Lyso_93 CA_Lyso_96 1 1.282784e-02 1.273039e-04 ; 0.463569 3.231509e-01 7.230899e-01 9.349500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 724 748 N_Lyso_93 CB_Lyso_96 1 5.449939e-03 2.189892e-05 ; 0.398724 3.390788e-01 9.824300e-01 2.242825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 724 749 @@ -44454,8 +49598,14 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_93 N_Lyso_95 1 0.000000e+00 6.616923e-06 ; 0.370159 -6.616923e-06 9.999968e-01 5.284290e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 736 CA_Lyso_93 CA_Lyso_95 1 0.000000e+00 3.288225e-05 ; 0.423071 -3.288225e-05 9.999919e-01 5.155630e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 737 CA_Lyso_93 CB_Lyso_95 1 0.000000e+00 5.894848e-05 ; 0.444160 -5.894848e-05 3.304080e-01 1.512551e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 738 - CA_Lyso_93 CG_Lyso_95 1 0.000000e+00 4.887444e-05 ; 0.437277 -4.887444e-05 1.846000e-05 1.650757e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 739 + CA_Lyso_93 CG_Lyso_95 1 0.000000e+00 2.768604e-05 ; 0.417050 -2.768604e-05 1.846000e-05 1.650757e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 739 + CA_Lyso_93 CD_Lyso_95 1 0.000000e+00 2.100607e-05 ; 0.407564 -2.100607e-05 0.000000e+00 5.704453e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 740 + CA_Lyso_93 NE_Lyso_95 1 0.000000e+00 3.422483e-06 ; 0.350371 -3.422483e-06 0.000000e+00 1.364324e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 741 + CA_Lyso_93 CZ_Lyso_95 1 0.000000e+00 6.733636e-06 ; 0.370698 -6.733636e-06 0.000000e+00 1.665104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 742 + CA_Lyso_93 NH1_Lyso_95 1 0.000000e+00 4.639401e-06 ; 0.359367 -4.639401e-06 0.000000e+00 1.337379e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 743 + CA_Lyso_93 NH2_Lyso_95 1 0.000000e+00 4.639401e-06 ; 0.359367 -4.639401e-06 0.000000e+00 1.337379e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 744 CA_Lyso_93 C_Lyso_95 1 8.213195e-03 1.078077e-04 ; 0.485687 1.564279e-01 7.955652e-01 3.921135e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 745 + CA_Lyso_93 O_Lyso_95 1 0.000000e+00 2.804984e-06 ; 0.344610 -2.804984e-06 0.000000e+00 4.619689e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 725 746 CA_Lyso_93 N_Lyso_96 1 4.171278e-03 1.623612e-05 ; 0.396615 2.679143e-01 9.999891e-01 5.768230e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 747 CA_Lyso_93 CA_Lyso_96 1 5.449504e-03 3.602399e-05 ; 0.433217 2.060925e-01 9.999969e-01 1.895351e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 748 CA_Lyso_93 CB_Lyso_96 1 1.951435e-03 4.282826e-06 ; 0.360492 2.222888e-01 1.000000e+00 1.387838e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 725 749 @@ -44466,15 +49616,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_93 NH1_Lyso_96 1 4.149662e-04 3.764409e-07 ; 0.311134 1.143586e-01 4.238815e-02 4.694108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 754 CA_Lyso_93 NH2_Lyso_96 1 4.149662e-04 3.764409e-07 ; 0.311134 1.143586e-01 4.238815e-02 4.694108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 755 CA_Lyso_93 C_Lyso_96 1 1.588936e-02 2.072727e-04 ; 0.485183 3.045163e-01 6.965205e-01 1.986552e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 756 + CA_Lyso_93 O_Lyso_96 1 0.000000e+00 4.676034e-06 ; 0.359603 -4.676034e-06 0.000000e+00 3.281667e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 725 757 CA_Lyso_93 N_Lyso_97 1 1.162968e-02 1.015528e-04 ; 0.453789 3.329536e-01 8.731999e-01 4.195675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 725 758 CA_Lyso_93 CA_Lyso_97 1 3.353514e-02 9.527984e-04 ; 0.552396 2.950797e-01 8.356850e-01 2.858050e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 725 759 CA_Lyso_93 CB_Lyso_97 1 1.955372e-02 3.768676e-04 ; 0.517797 2.536354e-01 3.491399e-01 2.650792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 725 760 - CA_Lyso_93 CH2_Lyso_158 1 0.000000e+00 1.449106e-05 ; 0.395147 -1.449106e-05 7.003550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 725 1247 CB_Lyso_93 CA_Lyso_94 1 0.000000e+00 2.163657e-05 ; 0.408569 -2.163657e-05 9.999756e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 730 CB_Lyso_93 CB_Lyso_94 1 0.000000e+00 1.668390e-05 ; 0.399814 -1.668390e-05 9.971683e-01 7.904409e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 731 CB_Lyso_93 CG1_Lyso_94 1 2.091242e-03 1.323254e-05 ; 0.430071 8.262384e-02 9.040841e-01 1.843842e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 732 CB_Lyso_93 CG2_Lyso_94 1 2.091242e-03 1.323254e-05 ; 0.430071 8.262384e-02 9.040841e-01 1.843842e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 733 CB_Lyso_93 C_Lyso_94 1 0.000000e+00 4.399560e-06 ; 0.357781 -4.399560e-06 2.558500e-03 5.920499e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 734 + CB_Lyso_93 O_Lyso_94 1 0.000000e+00 1.488030e-06 ; 0.326877 -1.488030e-06 0.000000e+00 2.537005e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 735 + CB_Lyso_93 N_Lyso_95 1 0.000000e+00 2.556738e-06 ; 0.341959 -2.556738e-06 0.000000e+00 1.263387e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 736 + CB_Lyso_93 CA_Lyso_95 1 0.000000e+00 2.075243e-05 ; 0.407151 -2.075243e-05 0.000000e+00 1.532724e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 737 + CB_Lyso_93 CB_Lyso_95 1 0.000000e+00 9.444259e-06 ; 0.381298 -9.444259e-06 0.000000e+00 8.359036e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 738 + CB_Lyso_93 CG_Lyso_95 1 0.000000e+00 1.733903e-05 ; 0.401099 -1.733903e-05 0.000000e+00 9.540687e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 739 + CB_Lyso_93 CD_Lyso_95 1 0.000000e+00 1.082030e-05 ; 0.385644 -1.082030e-05 0.000000e+00 5.423297e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 740 + CB_Lyso_93 NE_Lyso_95 1 0.000000e+00 2.926112e-06 ; 0.345826 -2.926112e-06 0.000000e+00 2.401271e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 741 + CB_Lyso_93 CZ_Lyso_95 1 0.000000e+00 4.359130e-06 ; 0.357506 -4.359130e-06 0.000000e+00 2.730428e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 742 + CB_Lyso_93 NH1_Lyso_95 1 0.000000e+00 6.056013e-06 ; 0.367436 -6.056013e-06 0.000000e+00 1.756368e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 743 + CB_Lyso_93 NH2_Lyso_95 1 0.000000e+00 6.056013e-06 ; 0.367436 -6.056013e-06 0.000000e+00 1.756368e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 744 + CB_Lyso_93 C_Lyso_95 1 0.000000e+00 3.008387e-06 ; 0.346626 -3.008387e-06 0.000000e+00 3.538622e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 745 + CB_Lyso_93 O_Lyso_95 1 0.000000e+00 2.741457e-06 ; 0.343952 -2.741457e-06 0.000000e+00 4.788487e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 746 + CB_Lyso_93 N_Lyso_96 1 0.000000e+00 1.113274e-06 ; 0.319068 -1.113274e-06 0.000000e+00 7.124170e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 747 CB_Lyso_93 CA_Lyso_96 1 0.000000e+00 1.604917e-04 ; 0.482823 -1.604917e-04 6.914160e-02 2.290445e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 748 CB_Lyso_93 CB_Lyso_96 1 7.924377e-03 8.190513e-05 ; 0.466721 1.916722e-01 6.803094e-01 1.701795e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 749 CB_Lyso_93 CG_Lyso_96 1 5.904017e-03 7.104207e-05 ; 0.478698 1.226647e-01 1.752238e-01 1.653818e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 726 750 @@ -44483,14 +49646,24 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_93 CZ_Lyso_96 1 7.993279e-04 1.647636e-06 ; 0.356743 9.694577e-02 4.349967e-02 6.734617e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 753 CB_Lyso_93 NH1_Lyso_96 1 3.727132e-04 4.026651e-07 ; 0.320328 8.624731e-02 3.743679e-02 7.120857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 754 CB_Lyso_93 NH2_Lyso_96 1 3.727132e-04 4.026651e-07 ; 0.320328 8.624731e-02 3.743679e-02 7.120857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 726 755 - CB_Lyso_93 CH2_Lyso_158 1 0.000000e+00 8.197050e-06 ; 0.376824 -8.197050e-06 1.180000e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 1247 + CB_Lyso_93 C_Lyso_96 1 0.000000e+00 5.286834e-06 ; 0.363301 -5.286834e-06 0.000000e+00 3.131387e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 726 756 + CB_Lyso_93 O_Lyso_96 1 0.000000e+00 1.735723e-06 ; 0.331098 -1.735723e-06 0.000000e+00 3.948397e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 726 757 + CB_Lyso_93 CA_Lyso_97 1 0.000000e+00 2.742423e-05 ; 0.416720 -2.742423e-05 0.000000e+00 3.979908e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 726 759 + CB_Lyso_93 CB_Lyso_97 1 0.000000e+00 9.860367e-06 ; 0.382670 -9.860367e-06 0.000000e+00 3.773347e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 726 760 C_Lyso_93 CG1_Lyso_94 1 0.000000e+00 1.087098e-05 ; 0.385794 -1.087098e-05 1.000000e+00 9.962428e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 732 C_Lyso_93 CG2_Lyso_94 1 0.000000e+00 1.087098e-05 ; 0.385794 -1.087098e-05 1.000000e+00 9.962428e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 733 C_Lyso_93 O_Lyso_94 1 0.000000e+00 4.686425e-06 ; 0.359669 -4.686425e-06 9.999888e-01 9.361076e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 735 C_Lyso_93 N_Lyso_95 1 0.000000e+00 1.736929e-06 ; 0.331117 -1.736929e-06 1.000000e+00 9.827684e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 736 C_Lyso_93 CA_Lyso_95 1 0.000000e+00 6.031978e-06 ; 0.367315 -6.031978e-06 1.000000e+00 8.852990e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 737 C_Lyso_93 CB_Lyso_95 1 0.000000e+00 3.001144e-05 ; 0.419863 -3.001144e-05 1.354331e-01 2.561392e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 738 + C_Lyso_93 CG_Lyso_95 1 0.000000e+00 6.104691e-06 ; 0.367682 -6.104691e-06 0.000000e+00 2.236260e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 739 + C_Lyso_93 CD_Lyso_95 1 0.000000e+00 3.976011e-06 ; 0.354776 -3.976011e-06 0.000000e+00 4.319859e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 740 + C_Lyso_93 NE_Lyso_95 1 0.000000e+00 4.633074e-07 ; 0.296589 -4.633074e-07 0.000000e+00 5.834457e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 741 + C_Lyso_93 CZ_Lyso_95 1 0.000000e+00 3.086730e-06 ; 0.347369 -3.086730e-06 0.000000e+00 4.924947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 742 + C_Lyso_93 NH1_Lyso_95 1 0.000000e+00 8.245899e-07 ; 0.311186 -8.245899e-07 0.000000e+00 7.259590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 743 + C_Lyso_93 NH2_Lyso_95 1 0.000000e+00 8.245899e-07 ; 0.311186 -8.245899e-07 0.000000e+00 7.259590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 744 C_Lyso_93 C_Lyso_95 1 2.989799e-03 1.426800e-05 ; 0.410318 1.566249e-01 9.740030e-01 4.782451e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 745 + C_Lyso_93 O_Lyso_95 1 0.000000e+00 5.404321e-07 ; 0.300420 -5.404321e-07 0.000000e+00 3.927968e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 746 C_Lyso_93 N_Lyso_96 1 1.459363e-03 2.056903e-06 ; 0.334843 2.588529e-01 1.000000e+00 6.867102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 747 C_Lyso_93 CA_Lyso_96 1 3.274970e-03 1.112972e-05 ; 0.387745 2.409186e-01 9.999818e-01 9.697100e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 748 C_Lyso_93 CB_Lyso_96 1 2.206724e-03 4.676989e-06 ; 0.358401 2.602973e-01 9.999880e-01 6.678790e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 727 749 @@ -44500,6 +49673,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_93 NH1_Lyso_96 1 1.816184e-03 7.339659e-06 ; 0.399104 1.123528e-01 1.251869e-02 8.644450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 754 C_Lyso_93 NH2_Lyso_96 1 1.816184e-03 7.339659e-06 ; 0.399104 1.123528e-01 1.251869e-02 8.644450e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 755 C_Lyso_93 C_Lyso_96 1 7.134828e-03 3.817984e-05 ; 0.418223 3.333289e-01 8.795283e-01 6.202725e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 727 756 + C_Lyso_93 O_Lyso_96 1 0.000000e+00 8.460917e-07 ; 0.311854 -8.460917e-07 0.000000e+00 1.676582e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 727 757 C_Lyso_93 N_Lyso_97 1 3.010022e-03 6.665008e-06 ; 0.361026 3.398433e-01 9.969888e-01 7.259750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 727 758 C_Lyso_93 CA_Lyso_97 1 1.135550e-02 9.491014e-05 ; 0.450489 3.396568e-01 9.934176e-01 7.266025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 727 759 C_Lyso_93 CB_Lyso_97 1 6.969933e-03 3.590292e-05 ; 0.415576 3.382731e-01 9.673160e-01 1.211582e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 727 760 @@ -44513,7 +49687,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 O_Lyso_94 1 0.000000e+00 2.463056e-06 ; 0.340897 -2.463056e-06 1.000000e+00 9.466794e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 735 O_Lyso_93 N_Lyso_95 1 0.000000e+00 3.656009e-06 ; 0.352304 -3.656009e-06 9.931615e-01 7.958179e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 736 O_Lyso_93 CA_Lyso_95 1 0.000000e+00 7.966297e-06 ; 0.375928 -7.966297e-06 9.786059e-01 6.176708e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 728 737 - O_Lyso_93 CB_Lyso_95 1 0.000000e+00 3.930012e-06 ; 0.354432 -3.930012e-06 1.421000e-05 2.558103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 738 + O_Lyso_93 CB_Lyso_95 1 0.000000e+00 2.506939e-06 ; 0.341399 -2.506939e-06 1.421000e-05 2.558103e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 738 + O_Lyso_93 CG_Lyso_95 1 0.000000e+00 4.125966e-06 ; 0.355872 -4.125966e-06 0.000000e+00 2.520776e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 739 + O_Lyso_93 CD_Lyso_95 1 0.000000e+00 2.190113e-06 ; 0.337577 -2.190113e-06 0.000000e+00 8.586322e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 740 + O_Lyso_93 NE_Lyso_95 1 0.000000e+00 3.853436e-07 ; 0.292070 -3.853436e-07 0.000000e+00 2.099942e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 741 + O_Lyso_93 CZ_Lyso_95 1 0.000000e+00 7.234368e-07 ; 0.307810 -7.234368e-07 0.000000e+00 1.384428e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 742 + O_Lyso_93 NH1_Lyso_95 1 0.000000e+00 1.049677e-06 ; 0.317508 -1.049677e-06 0.000000e+00 6.199247e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 743 + O_Lyso_93 NH2_Lyso_95 1 0.000000e+00 1.049677e-06 ; 0.317508 -1.049677e-06 0.000000e+00 6.199247e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 744 O_Lyso_93 C_Lyso_95 1 1.823315e-03 4.936445e-06 ; 0.373329 1.683639e-01 7.059158e-01 2.765287e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 745 O_Lyso_93 O_Lyso_95 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.140165e-01 1.092583e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 746 O_Lyso_93 N_Lyso_96 1 6.167838e-04 3.853779e-07 ; 0.292388 2.467852e-01 9.977123e-01 8.642277e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 747 @@ -44521,7 +49701,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 CB_Lyso_96 1 8.253647e-04 7.000351e-07 ; 0.307666 2.432831e-01 1.000000e+00 9.265950e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 749 O_Lyso_93 CG_Lyso_96 1 3.989445e-03 1.733305e-05 ; 0.403950 2.295567e-01 7.813768e-01 9.428915e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 750 O_Lyso_93 CD_Lyso_96 1 2.989978e-03 1.554131e-05 ; 0.416201 1.438097e-01 8.917342e-02 5.603012e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 728 751 - O_Lyso_93 CZ_Lyso_96 1 0.000000e+00 1.028852e-06 ; 0.316978 -1.028852e-06 4.996900e-04 2.468655e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 753 + O_Lyso_93 NE_Lyso_96 1 0.000000e+00 5.058733e-07 ; 0.298770 -5.058733e-07 0.000000e+00 2.051980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 752 + O_Lyso_93 CZ_Lyso_96 1 0.000000e+00 8.949962e-07 ; 0.313318 -8.949962e-07 4.996900e-04 2.468655e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 753 O_Lyso_93 C_Lyso_96 1 1.753248e-03 2.303067e-06 ; 0.330936 3.336721e-01 9.948433e-01 1.619072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 756 O_Lyso_93 O_Lyso_96 1 5.423484e-03 3.501748e-05 ; 0.431520 2.099964e-01 5.624957e-01 9.889750e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 728 757 O_Lyso_93 N_Lyso_97 1 4.078870e-04 1.223329e-07 ; 0.258722 3.399980e-01 9.999607e-01 4.849600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 728 758 @@ -44603,7 +49784,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_93 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1224 O_Lyso_93 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1228 O_Lyso_93 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1235 - O_Lyso_93 CZ3_Lyso_158 1 0.000000e+00 1.104523e-06 ; 0.318858 -1.104523e-06 1.602750e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 1246 O_Lyso_93 CH2_Lyso_158 1 6.912121e-04 1.479696e-06 ; 0.358999 8.072171e-02 6.811120e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 728 1247 O_Lyso_93 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 728 1249 O_Lyso_93 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 728 1254 @@ -44616,53 +49796,53 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_94 CA_Lyso_95 1 0.000000e+00 3.572043e-06 ; 0.351622 -3.572043e-06 9.999836e-01 9.999628e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 737 N_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.350457e-06 ; 0.363663 -5.350457e-06 5.061541e-01 2.154360e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 738 N_Lyso_94 CG_Lyso_95 1 0.000000e+00 2.742379e-06 ; 0.343962 -2.742379e-06 1.755792e-03 1.230759e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 739 - N_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.854620e-06 ; 0.360728 -4.854620e-06 6.350300e-04 5.172820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 740 + N_Lyso_94 CD_Lyso_95 1 0.000000e+00 4.394251e-06 ; 0.357745 -4.394251e-06 6.350300e-04 5.172820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 740 N_Lyso_94 C_Lyso_95 1 2.622882e-03 1.225754e-05 ; 0.408888 1.403118e-01 6.116432e-01 4.110708e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 745 + N_Lyso_94 O_Lyso_95 1 0.000000e+00 2.220903e-07 ; 0.278961 -2.220903e-07 0.000000e+00 1.734288e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 729 746 N_Lyso_94 N_Lyso_96 1 2.905356e-03 7.248695e-06 ; 0.368279 2.911246e-01 9.567005e-01 3.530660e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 729 747 N_Lyso_94 CA_Lyso_96 1 1.072772e-02 8.967687e-05 ; 0.450501 3.208294e-01 9.641004e-01 2.008907e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 748 N_Lyso_94 CB_Lyso_96 1 8.454688e-03 5.960358e-05 ; 0.437887 2.998215e-01 4.615617e-01 8.222025e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 749 - N_Lyso_94 CG_Lyso_96 1 0.000000e+00 4.335931e-06 ; 0.357347 -4.335931e-06 4.452550e-04 9.530350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 750 - N_Lyso_94 C_Lyso_96 1 0.000000e+00 1.982058e-06 ; 0.334780 -1.982058e-06 1.844075e-04 2.744500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 756 N_Lyso_94 N_Lyso_97 1 3.370387e-03 1.254515e-05 ; 0.393670 2.263725e-01 1.123099e-01 1.546750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 729 758 N_Lyso_94 CA_Lyso_97 1 1.149568e-02 1.297091e-04 ; 0.473594 2.547058e-01 1.937309e-01 8.997500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 729 759 N_Lyso_94 CB_Lyso_97 1 7.235905e-03 4.574779e-05 ; 0.430011 2.861249e-01 3.546233e-01 4.790775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 729 760 - N_Lyso_94 CA_Lyso_156 1 0.000000e+00 3.911647e-06 ; 0.354294 -3.911647e-06 9.474425e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 729 1226 - N_Lyso_94 C_Lyso_156 1 0.000000e+00 2.684824e-06 ; 0.343355 -2.684824e-06 8.745000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1227 - N_Lyso_94 O_Lyso_156 1 0.000000e+00 5.184830e-07 ; 0.299384 -5.184830e-07 8.519875e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 729 1228 - N_Lyso_94 NE1_Lyso_158 1 0.000000e+00 1.713478e-06 ; 0.330742 -1.713478e-06 5.754250e-05 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 729 1242 - N_Lyso_94 CE2_Lyso_158 1 0.000000e+00 1.716103e-06 ; 0.330785 -1.716103e-06 5.845775e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1243 N_Lyso_94 CZ2_Lyso_158 1 1.267615e-03 3.885971e-06 ; 0.381141 1.033749e-01 1.053249e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1245 - N_Lyso_94 CZ3_Lyso_158 1 0.000000e+00 1.848775e-06 ; 0.332844 -1.848775e-06 3.287650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1246 N_Lyso_94 CH2_Lyso_158 1 8.398750e-04 2.469963e-06 ; 0.378512 7.139683e-02 5.692340e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 729 1247 CA_Lyso_94 CB_Lyso_95 1 0.000000e+00 5.387450e-05 ; 0.440841 -5.387450e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 738 CA_Lyso_94 CG_Lyso_95 1 0.000000e+00 6.240965e-05 ; 0.446277 -6.240965e-05 9.994907e-01 8.480369e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 739 CA_Lyso_94 CD_Lyso_95 1 0.000000e+00 9.278610e-05 ; 0.461272 -9.278610e-05 1.919992e-02 2.873725e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 740 + CA_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.747785e-06 ; 0.344019 -2.747785e-06 0.000000e+00 9.302250e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 741 + CA_Lyso_94 CZ_Lyso_95 1 0.000000e+00 1.541860e-05 ; 0.397195 -1.541860e-05 0.000000e+00 4.719147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 742 + CA_Lyso_94 NH1_Lyso_95 1 0.000000e+00 3.201716e-06 ; 0.348430 -3.201716e-06 0.000000e+00 8.028550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 743 + CA_Lyso_94 NH2_Lyso_95 1 0.000000e+00 3.201716e-06 ; 0.348430 -3.201716e-06 0.000000e+00 8.028550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 744 CA_Lyso_94 C_Lyso_95 1 0.000000e+00 8.095538e-06 ; 0.376433 -8.095538e-06 1.000000e+00 9.999984e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 745 CA_Lyso_94 O_Lyso_95 1 0.000000e+00 6.144669e-05 ; 0.445699 -6.144669e-05 4.626131e-02 6.918931e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 746 CA_Lyso_94 N_Lyso_96 1 0.000000e+00 2.238052e-06 ; 0.338186 -2.238052e-06 1.000000e+00 4.232741e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 747 CA_Lyso_94 CA_Lyso_96 1 0.000000e+00 1.361287e-05 ; 0.393093 -1.361287e-05 9.999855e-01 3.984756e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 748 CA_Lyso_94 CB_Lyso_96 1 8.027096e-03 1.298958e-04 ; 0.502928 1.240114e-01 9.939226e-01 9.140976e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 749 CA_Lyso_94 CG_Lyso_96 1 0.000000e+00 2.003009e-05 ; 0.405951 -2.003009e-05 3.339057e-03 1.029331e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 750 + CA_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.687714e-05 ; 0.400198 -1.687714e-05 0.000000e+00 2.688659e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 751 + CA_Lyso_94 NE_Lyso_96 1 0.000000e+00 8.970354e-06 ; 0.379665 -8.970354e-06 0.000000e+00 4.808690e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 752 + CA_Lyso_94 CZ_Lyso_96 1 0.000000e+00 1.572807e-05 ; 0.397853 -1.572807e-05 0.000000e+00 5.511052e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 753 + CA_Lyso_94 NH1_Lyso_96 1 0.000000e+00 3.694354e-06 ; 0.352610 -3.694354e-06 0.000000e+00 6.223827e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 754 + CA_Lyso_94 NH2_Lyso_96 1 0.000000e+00 3.694354e-06 ; 0.352610 -3.694354e-06 0.000000e+00 6.223827e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 755 CA_Lyso_94 C_Lyso_96 1 9.283170e-03 1.032031e-04 ; 0.472425 2.087564e-01 9.661517e-01 1.739699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 756 + CA_Lyso_94 O_Lyso_96 1 0.000000e+00 2.223241e-06 ; 0.337999 -2.223241e-06 0.000000e+00 2.365872e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 757 CA_Lyso_94 N_Lyso_97 1 4.087400e-03 1.435332e-05 ; 0.389868 2.909925e-01 1.000000e+00 3.699847e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 758 CA_Lyso_94 CA_Lyso_97 1 6.379938e-03 4.843307e-05 ; 0.443324 2.101024e-01 1.000000e+00 1.754609e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 759 CA_Lyso_94 CB_Lyso_97 1 2.668467e-03 8.197958e-06 ; 0.381277 2.171491e-01 9.999946e-01 1.532107e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 760 CA_Lyso_94 C_Lyso_97 1 1.628088e-02 2.314226e-04 ; 0.492177 2.863453e-01 3.561302e-01 9.037900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 761 + CA_Lyso_94 O_Lyso_97 1 0.000000e+00 4.354619e-06 ; 0.357475 -4.354619e-06 0.000000e+00 1.977957e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 762 CA_Lyso_94 N_Lyso_98 1 1.256415e-02 1.242692e-04 ; 0.463310 3.175722e-01 6.494880e-01 1.580850e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 763 CA_Lyso_94 CA_Lyso_98 1 3.813291e-02 1.186312e-03 ; 0.560811 3.064369e-01 5.819363e-01 1.599525e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 764 CA_Lyso_94 CB_Lyso_98 1 1.947824e-02 3.820142e-04 ; 0.519304 2.482903e-01 1.843449e-01 1.551228e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 765 CA_Lyso_94 CA_Lyso_152 1 1.850452e-02 5.942401e-04 ; 0.563786 1.440568e-01 2.304136e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1196 CA_Lyso_94 CB_Lyso_152 1 3.093187e-02 8.815848e-04 ; 0.552683 2.713240e-01 2.667330e-01 7.292500e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1197 CA_Lyso_94 CG2_Lyso_152 1 1.220562e-02 1.101138e-04 ; 0.456261 3.382346e-01 9.666005e-01 2.498750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 730 1199 - CA_Lyso_94 C_Lyso_152 1 0.000000e+00 1.736993e-05 ; 0.401159 -1.736993e-05 1.654225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1200 - CA_Lyso_94 CA_Lyso_153 1 0.000000e+00 7.491976e-05 ; 0.453123 -7.491976e-05 5.659350e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1203 - CA_Lyso_94 N_Lyso_156 1 0.000000e+00 1.911683e-05 ; 0.404375 -1.911683e-05 6.750000e-08 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 1225 CA_Lyso_94 CA_Lyso_156 1 1.626085e-02 1.959484e-04 ; 0.478814 3.373532e-01 9.503440e-01 2.502000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 730 1226 CA_Lyso_94 C_Lyso_156 1 1.297006e-02 1.254074e-04 ; 0.461562 3.353519e-01 9.144410e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1227 CA_Lyso_94 O_Lyso_156 1 7.767858e-03 4.632864e-05 ; 0.425851 3.256064e-01 7.580771e-01 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 730 1228 CA_Lyso_94 N_Lyso_157 1 8.118167e-03 8.880508e-05 ; 0.471154 1.855317e-01 5.118147e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 730 1229 CA_Lyso_94 CA_Lyso_157 1 3.300142e-02 8.468751e-04 ; 0.543102 3.215036e-01 7.005288e-01 2.229250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1230 - CA_Lyso_94 CB_Lyso_157 1 0.000000e+00 7.604642e-05 ; 0.453687 -7.604642e-05 5.057475e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1231 CA_Lyso_94 C_Lyso_157 1 7.833781e-03 1.116720e-04 ; 0.492412 1.373848e-01 2.026517e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1234 CA_Lyso_94 CA_Lyso_158 1 1.316907e-02 4.342536e-04 ; 0.566280 9.984059e-02 9.839987e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 730 1237 CA_Lyso_94 CG_Lyso_158 1 4.485550e-03 6.473142e-05 ; 0.493420 7.770630e-02 6.427157e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 730 1239 @@ -44678,22 +49858,32 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_94 CB_Lyso_95 1 0.000000e+00 2.856055e-05 ; 0.418132 -2.856055e-05 9.997696e-01 9.121744e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 738 CB_Lyso_94 CG_Lyso_95 1 0.000000e+00 3.992110e-05 ; 0.429965 -3.992110e-05 9.949407e-01 2.983808e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 739 CB_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.809536e-05 ; 0.428291 -3.809536e-05 2.358203e-02 4.590922e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 740 - CB_Lyso_94 NE_Lyso_95 1 0.000000e+00 3.473789e-06 ; 0.350806 -3.473789e-06 6.537275e-04 5.646717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 741 - CB_Lyso_94 CZ_Lyso_95 1 0.000000e+00 3.290608e-05 ; 0.423097 -3.290608e-05 1.950000e-07 4.095110e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 742 - CB_Lyso_94 NH1_Lyso_95 1 0.000000e+00 9.971378e-06 ; 0.383027 -9.971378e-06 5.061400e-04 4.010060e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 743 - CB_Lyso_94 NH2_Lyso_95 1 0.000000e+00 9.971378e-06 ; 0.383027 -9.971378e-06 5.061400e-04 4.010060e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 744 + CB_Lyso_94 NE_Lyso_95 1 0.000000e+00 2.558742e-06 ; 0.341981 -2.558742e-06 6.537275e-04 5.646717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 741 + CB_Lyso_94 CZ_Lyso_95 1 0.000000e+00 1.513565e-05 ; 0.396582 -1.513565e-05 1.950000e-07 4.095110e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 742 + CB_Lyso_94 NH1_Lyso_95 1 0.000000e+00 7.769094e-06 ; 0.375144 -7.769094e-06 0.000000e+00 1.703867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 743 + CB_Lyso_94 NH2_Lyso_95 1 0.000000e+00 7.769094e-06 ; 0.375144 -7.769094e-06 0.000000e+00 1.703867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 744 CB_Lyso_94 C_Lyso_95 1 0.000000e+00 4.729384e-05 ; 0.436081 -4.729384e-05 6.303246e-01 7.595215e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 745 + CB_Lyso_94 O_Lyso_95 1 0.000000e+00 4.239827e-06 ; 0.356680 -4.239827e-06 0.000000e+00 3.375905e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 746 CB_Lyso_94 N_Lyso_96 1 0.000000e+00 9.987522e-05 ; 0.464111 -9.987522e-05 1.647509e-02 1.455556e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 747 CB_Lyso_94 CA_Lyso_96 1 0.000000e+00 7.542960e-04 ; 0.549282 -7.542960e-04 2.828627e-02 2.263011e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 748 + CB_Lyso_94 CB_Lyso_96 1 0.000000e+00 2.494683e-05 ; 0.413445 -2.494683e-05 0.000000e+00 9.812818e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 749 + CB_Lyso_94 CG_Lyso_96 1 0.000000e+00 2.927801e-05 ; 0.418998 -2.927801e-05 0.000000e+00 1.056715e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 750 + CB_Lyso_94 CD_Lyso_96 1 0.000000e+00 2.333417e-05 ; 0.411149 -2.333417e-05 0.000000e+00 5.676465e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 731 751 + CB_Lyso_94 NE_Lyso_96 1 0.000000e+00 4.612453e-06 ; 0.359193 -4.612453e-06 0.000000e+00 1.890644e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 752 + CB_Lyso_94 CZ_Lyso_96 1 0.000000e+00 7.784483e-06 ; 0.375205 -7.784483e-06 0.000000e+00 2.113414e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 753 + CB_Lyso_94 NH1_Lyso_96 1 0.000000e+00 5.807758e-06 ; 0.366157 -5.807758e-06 0.000000e+00 1.385011e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 754 + CB_Lyso_94 NH2_Lyso_96 1 0.000000e+00 5.807758e-06 ; 0.366157 -5.807758e-06 0.000000e+00 1.385011e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 755 + CB_Lyso_94 C_Lyso_96 1 0.000000e+00 7.830836e-06 ; 0.375391 -7.830836e-06 0.000000e+00 3.251203e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 756 + CB_Lyso_94 O_Lyso_96 1 0.000000e+00 4.324595e-06 ; 0.357269 -4.324595e-06 0.000000e+00 4.033436e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 757 CB_Lyso_94 N_Lyso_97 1 0.000000e+00 1.897530e-05 ; 0.404125 -1.897530e-05 1.320795e-02 7.579757e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 758 CB_Lyso_94 CA_Lyso_97 1 1.816111e-02 5.069368e-04 ; 0.550768 1.626563e-01 7.704665e-01 3.368522e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 759 CB_Lyso_94 CB_Lyso_97 1 8.713840e-03 1.015353e-04 ; 0.476140 1.869571e-01 9.375112e-01 2.567918e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 760 - CB_Lyso_94 N_Lyso_98 1 0.000000e+00 9.705108e-06 ; 0.382164 -9.705108e-06 2.288900e-04 6.340675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 731 763 - CB_Lyso_94 CA_Lyso_98 1 0.000000e+00 8.536138e-05 ; 0.458077 -8.536138e-05 5.299525e-04 3.825332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 764 + CB_Lyso_94 C_Lyso_97 1 0.000000e+00 1.395412e-05 ; 0.393905 -1.395412e-05 0.000000e+00 2.264897e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 761 + CB_Lyso_94 O_Lyso_97 1 0.000000e+00 4.579842e-06 ; 0.358981 -4.579842e-06 0.000000e+00 2.820265e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 762 + CB_Lyso_94 CA_Lyso_98 1 0.000000e+00 7.533913e-05 ; 0.453334 -7.533913e-05 5.299525e-04 3.825332e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 764 CB_Lyso_94 CB_Lyso_98 1 0.000000e+00 2.703162e-05 ; 0.416220 -2.703162e-05 1.519900e-03 3.767595e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 765 CB_Lyso_94 CA_Lyso_152 1 3.169431e-02 8.956019e-04 ; 0.551894 2.804062e-01 3.176698e-01 1.341000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 1196 CB_Lyso_94 CB_Lyso_152 1 3.153716e-02 7.580929e-04 ; 0.537217 3.279917e-01 7.936824e-01 2.497500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 731 1197 - CB_Lyso_94 OG1_Lyso_152 1 0.000000e+00 6.986236e-06 ; 0.371838 -6.986236e-06 3.460650e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 731 1198 CB_Lyso_94 CG2_Lyso_152 1 7.316251e-03 3.938644e-05 ; 0.418642 3.397586e-01 9.953656e-01 5.000250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 731 1199 CB_Lyso_94 C_Lyso_152 1 8.642737e-03 1.141558e-04 ; 0.486192 1.635855e-01 3.355126e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 731 1200 CB_Lyso_94 O_Lyso_152 1 6.289243e-03 4.235522e-05 ; 0.434562 2.334693e-01 1.287437e-01 4.025000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 731 1201 @@ -44724,12 +49914,30 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 CA_Lyso_95 1 0.000000e+00 4.457337e-05 ; 0.433933 -4.457337e-05 9.965309e-01 7.675157e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 737 CG1_Lyso_94 CB_Lyso_95 1 0.000000e+00 9.010786e-06 ; 0.379808 -9.010786e-06 2.849277e-03 1.279636e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 738 CG1_Lyso_94 CG_Lyso_95 1 3.758592e-03 3.945141e-05 ; 0.467921 8.952159e-02 3.676562e-01 6.566175e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 739 - CG1_Lyso_94 CD_Lyso_95 1 0.000000e+00 1.021561e-05 ; 0.383800 -1.021561e-05 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 740 + CG1_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.622497e-06 ; 0.378416 -8.622497e-06 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 740 + CG1_Lyso_94 NE_Lyso_95 1 0.000000e+00 1.497688e-06 ; 0.327053 -1.497688e-06 0.000000e+00 5.722995e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 741 + CG1_Lyso_94 CZ_Lyso_95 1 0.000000e+00 5.443737e-06 ; 0.364187 -5.443737e-06 0.000000e+00 3.891062e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 742 + CG1_Lyso_94 NH1_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 743 + CG1_Lyso_94 NH2_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 744 + CG1_Lyso_94 C_Lyso_95 1 0.000000e+00 4.460014e-06 ; 0.358188 -4.460014e-06 0.000000e+00 1.837254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 745 + CG1_Lyso_94 O_Lyso_95 1 0.000000e+00 2.484022e-06 ; 0.341138 -2.484022e-06 0.000000e+00 1.143059e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 746 + CG1_Lyso_94 N_Lyso_96 1 0.000000e+00 2.812187e-06 ; 0.344683 -2.812187e-06 0.000000e+00 4.604689e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 747 + CG1_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.092707e-05 ; 0.407436 -2.092707e-05 0.000000e+00 8.317477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 748 + CG1_Lyso_94 CB_Lyso_96 1 0.000000e+00 1.148601e-05 ; 0.387568 -1.148601e-05 0.000000e+00 4.711895e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 749 + CG1_Lyso_94 CG_Lyso_96 1 0.000000e+00 1.440222e-05 ; 0.394944 -1.440222e-05 0.000000e+00 5.001265e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 750 + CG1_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.047194e-05 ; 0.384594 -1.047194e-05 0.000000e+00 3.415402e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 732 751 + CG1_Lyso_94 NE_Lyso_96 1 0.000000e+00 2.710617e-06 ; 0.343628 -2.710617e-06 0.000000e+00 1.553494e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 752 + CG1_Lyso_94 CZ_Lyso_96 1 0.000000e+00 3.432556e-06 ; 0.350457 -3.432556e-06 0.000000e+00 1.650539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 753 + CG1_Lyso_94 NH1_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 754 + CG1_Lyso_94 NH2_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 755 + CG1_Lyso_94 C_Lyso_96 1 0.000000e+00 3.361969e-06 ; 0.349851 -3.361969e-06 0.000000e+00 1.827556e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 756 + CG1_Lyso_94 O_Lyso_96 1 0.000000e+00 3.667393e-06 ; 0.352395 -3.667393e-06 0.000000e+00 2.207300e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 757 + CG1_Lyso_94 N_Lyso_97 1 0.000000e+00 1.308470e-06 ; 0.323393 -1.308470e-06 0.000000e+00 5.883702e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 758 CG1_Lyso_94 CA_Lyso_97 1 5.840900e-03 1.020878e-04 ; 0.509427 8.354599e-02 1.356307e-01 2.717481e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 759 CG1_Lyso_94 CB_Lyso_97 1 4.453060e-03 3.008281e-05 ; 0.434787 1.647930e-01 5.047378e-01 2.117850e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 760 - CG1_Lyso_94 N_Lyso_98 1 0.000000e+00 4.423718e-06 ; 0.357944 -4.423718e-06 2.615250e-05 4.625125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 763 - CG1_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.731878e-05 ; 0.416586 -2.731878e-05 1.373990e-03 3.686420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 764 - CG1_Lyso_94 CB_Lyso_98 1 0.000000e+00 1.719112e-04 ; 0.485596 -1.719112e-04 1.322015e-02 3.446560e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 765 + CG1_Lyso_94 O_Lyso_97 1 0.000000e+00 1.516607e-06 ; 0.327396 -1.516607e-06 0.000000e+00 1.522165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 762 + CG1_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.572236e-05 ; 0.414501 -2.572236e-05 1.265250e-05 2.489792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 764 + CG1_Lyso_94 CB_Lyso_98 1 0.000000e+00 9.417933e-06 ; 0.381209 -9.417933e-06 0.000000e+00 2.694477e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 765 CG1_Lyso_94 CA_Lyso_152 1 1.214836e-02 1.095189e-04 ; 0.456207 3.368884e-01 9.418819e-01 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1196 CG1_Lyso_94 CB_Lyso_152 1 5.964808e-03 2.617996e-05 ; 0.404634 3.397536e-01 9.952690e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1197 CG1_Lyso_94 OG1_Lyso_152 1 2.136022e-03 1.046357e-05 ; 0.412109 1.090113e-01 1.173907e-02 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 732 1198 @@ -44744,7 +49952,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 N_Lyso_157 1 1.994500e-03 2.932844e-06 ; 0.337217 3.390934e-01 9.827058e-01 2.501750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 732 1229 CG1_Lyso_94 CA_Lyso_157 1 2.935871e-03 6.338235e-06 ; 0.359505 3.399739e-01 9.994970e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1230 CG1_Lyso_94 CB_Lyso_157 1 1.915398e-02 2.830697e-04 ; 0.495381 3.240147e-01 7.352095e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 732 1231 - CG1_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.099163e-06 ; 0.336385 -2.099163e-06 1.343410e-03 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 732 1232 CG1_Lyso_94 CG2_Lyso_157 1 3.795194e-03 3.779455e-05 ; 0.463838 9.527497e-02 9.012385e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 732 1233 CG1_Lyso_94 C_Lyso_157 1 2.092216e-03 3.219377e-06 ; 0.339777 3.399235e-01 9.985289e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1234 CG1_Lyso_94 O_Lyso_157 1 1.611225e-03 1.917100e-06 ; 0.325523 3.385382e-01 9.722635e-01 2.499500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 732 1235 @@ -44760,18 +49967,35 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_94 CZ2_Lyso_158 1 2.225481e-03 3.655207e-06 ; 0.343490 3.387473e-01 9.761833e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1245 CG1_Lyso_94 CZ3_Lyso_158 1 2.898391e-03 6.270729e-06 ; 0.359634 3.349159e-01 9.068019e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1246 CG1_Lyso_94 CH2_Lyso_158 1 3.332774e-03 8.291209e-06 ; 0.368102 3.349144e-01 9.067749e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1247 - CG1_Lyso_94 C_Lyso_158 1 0.000000e+00 5.091252e-06 ; 0.362161 -5.091252e-06 8.691750e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 732 1248 CG2_Lyso_94 O_Lyso_94 1 0.000000e+00 2.484317e-06 ; 0.341141 -2.484317e-06 9.998484e-01 9.298971e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 735 CG2_Lyso_94 N_Lyso_95 1 0.000000e+00 9.050974e-06 ; 0.379948 -9.050974e-06 9.999564e-01 9.818584e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 736 CG2_Lyso_94 CA_Lyso_95 1 0.000000e+00 4.457337e-05 ; 0.433933 -4.457337e-05 9.965309e-01 7.675157e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 737 CG2_Lyso_94 CB_Lyso_95 1 0.000000e+00 9.010786e-06 ; 0.379808 -9.010786e-06 2.849277e-03 1.279636e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 738 CG2_Lyso_94 CG_Lyso_95 1 3.758592e-03 3.945141e-05 ; 0.467921 8.952159e-02 3.676562e-01 6.566175e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 739 - CG2_Lyso_94 CD_Lyso_95 1 0.000000e+00 1.021561e-05 ; 0.383800 -1.021561e-05 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 740 + CG2_Lyso_94 CD_Lyso_95 1 0.000000e+00 8.622497e-06 ; 0.378416 -8.622497e-06 5.830250e-04 2.532279e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 740 + CG2_Lyso_94 NE_Lyso_95 1 0.000000e+00 1.497688e-06 ; 0.327053 -1.497688e-06 0.000000e+00 5.722995e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 741 + CG2_Lyso_94 CZ_Lyso_95 1 0.000000e+00 5.443737e-06 ; 0.364187 -5.443737e-06 0.000000e+00 3.891062e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 742 + CG2_Lyso_94 NH1_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 743 + CG2_Lyso_94 NH2_Lyso_95 1 0.000000e+00 2.879301e-06 ; 0.345361 -2.879301e-06 0.000000e+00 1.994797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 744 + CG2_Lyso_94 C_Lyso_95 1 0.000000e+00 4.460014e-06 ; 0.358188 -4.460014e-06 0.000000e+00 1.837254e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 745 + CG2_Lyso_94 O_Lyso_95 1 0.000000e+00 2.484022e-06 ; 0.341138 -2.484022e-06 0.000000e+00 1.143059e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 746 + CG2_Lyso_94 N_Lyso_96 1 0.000000e+00 2.812187e-06 ; 0.344683 -2.812187e-06 0.000000e+00 4.604689e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 747 + CG2_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.092707e-05 ; 0.407436 -2.092707e-05 0.000000e+00 8.317477e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 748 + CG2_Lyso_94 CB_Lyso_96 1 0.000000e+00 1.148601e-05 ; 0.387568 -1.148601e-05 0.000000e+00 4.711895e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 749 + CG2_Lyso_94 CG_Lyso_96 1 0.000000e+00 1.440222e-05 ; 0.394944 -1.440222e-05 0.000000e+00 5.001265e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 750 + CG2_Lyso_94 CD_Lyso_96 1 0.000000e+00 1.047194e-05 ; 0.384594 -1.047194e-05 0.000000e+00 3.415402e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 733 751 + CG2_Lyso_94 NE_Lyso_96 1 0.000000e+00 2.710617e-06 ; 0.343628 -2.710617e-06 0.000000e+00 1.553494e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 752 + CG2_Lyso_94 CZ_Lyso_96 1 0.000000e+00 3.432556e-06 ; 0.350457 -3.432556e-06 0.000000e+00 1.650539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 753 + CG2_Lyso_94 NH1_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 754 + CG2_Lyso_94 NH2_Lyso_96 1 0.000000e+00 4.475913e-06 ; 0.358294 -4.475913e-06 0.000000e+00 1.559909e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 755 + CG2_Lyso_94 C_Lyso_96 1 0.000000e+00 3.361969e-06 ; 0.349851 -3.361969e-06 0.000000e+00 1.827556e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 756 + CG2_Lyso_94 O_Lyso_96 1 0.000000e+00 3.667393e-06 ; 0.352395 -3.667393e-06 0.000000e+00 2.207300e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 757 + CG2_Lyso_94 N_Lyso_97 1 0.000000e+00 1.308470e-06 ; 0.323393 -1.308470e-06 0.000000e+00 5.883702e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 758 CG2_Lyso_94 CA_Lyso_97 1 5.840900e-03 1.020878e-04 ; 0.509427 8.354599e-02 1.356307e-01 2.717481e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 759 CG2_Lyso_94 CB_Lyso_97 1 4.453060e-03 3.008281e-05 ; 0.434787 1.647930e-01 5.047378e-01 2.117850e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 760 - CG2_Lyso_94 N_Lyso_98 1 0.000000e+00 4.423718e-06 ; 0.357944 -4.423718e-06 2.615250e-05 4.625125e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 763 - CG2_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.731878e-05 ; 0.416586 -2.731878e-05 1.373990e-03 3.686420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 764 - CG2_Lyso_94 CB_Lyso_98 1 0.000000e+00 1.719112e-04 ; 0.485596 -1.719112e-04 1.322015e-02 3.446560e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 765 + CG2_Lyso_94 O_Lyso_97 1 0.000000e+00 1.516607e-06 ; 0.327396 -1.516607e-06 0.000000e+00 1.522165e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 762 + CG2_Lyso_94 CA_Lyso_98 1 0.000000e+00 2.572236e-05 ; 0.414501 -2.572236e-05 1.265250e-05 2.489792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 764 + CG2_Lyso_94 CB_Lyso_98 1 0.000000e+00 9.417933e-06 ; 0.381209 -9.417933e-06 0.000000e+00 2.694477e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 765 CG2_Lyso_94 CA_Lyso_152 1 1.214836e-02 1.095189e-04 ; 0.456207 3.368884e-01 9.418819e-01 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1196 CG2_Lyso_94 CB_Lyso_152 1 5.964808e-03 2.617996e-05 ; 0.404634 3.397536e-01 9.952690e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1197 CG2_Lyso_94 OG1_Lyso_152 1 2.136022e-03 1.046357e-05 ; 0.412109 1.090113e-01 1.173907e-02 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 733 1198 @@ -44786,7 +50010,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_94 N_Lyso_157 1 1.994500e-03 2.932844e-06 ; 0.337217 3.390934e-01 9.827058e-01 2.501750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 733 1229 CG2_Lyso_94 CA_Lyso_157 1 2.935871e-03 6.338235e-06 ; 0.359505 3.399739e-01 9.994970e-01 2.497500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1230 CG2_Lyso_94 CB_Lyso_157 1 1.915398e-02 2.830697e-04 ; 0.495381 3.240147e-01 7.352095e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 733 1231 - CG2_Lyso_94 OG1_Lyso_157 1 0.000000e+00 2.099163e-06 ; 0.336385 -2.099163e-06 1.343410e-03 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 733 1232 CG2_Lyso_94 CG2_Lyso_157 1 3.795194e-03 3.779455e-05 ; 0.463838 9.527497e-02 9.012385e-03 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 733 1233 CG2_Lyso_94 C_Lyso_157 1 2.092216e-03 3.219377e-06 ; 0.339777 3.399235e-01 9.985289e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1234 CG2_Lyso_94 O_Lyso_157 1 1.611225e-03 1.917100e-06 ; 0.325523 3.385382e-01 9.722635e-01 2.499500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 733 1235 @@ -44802,14 +50025,22 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG2_Lyso_94 CZ2_Lyso_158 1 2.225481e-03 3.655207e-06 ; 0.343490 3.387473e-01 9.761833e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1245 CG2_Lyso_94 CZ3_Lyso_158 1 2.898391e-03 6.270729e-06 ; 0.359634 3.349159e-01 9.068019e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1246 CG2_Lyso_94 CH2_Lyso_158 1 3.332774e-03 8.291209e-06 ; 0.368102 3.349144e-01 9.067749e-01 2.501000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1247 - CG2_Lyso_94 C_Lyso_158 1 0.000000e+00 5.091252e-06 ; 0.362161 -5.091252e-06 8.691750e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 733 1248 C_Lyso_94 CG_Lyso_95 1 0.000000e+00 1.984281e-05 ; 0.405633 -1.984281e-05 9.999864e-01 9.995218e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 739 C_Lyso_94 CD_Lyso_95 1 0.000000e+00 2.064759e-05 ; 0.406979 -2.064759e-05 3.072942e-02 4.075795e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 740 + C_Lyso_94 NE_Lyso_95 1 0.000000e+00 7.815948e-07 ; 0.309800 -7.815948e-07 0.000000e+00 1.953313e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 741 + C_Lyso_94 CZ_Lyso_95 1 0.000000e+00 3.078695e-06 ; 0.347294 -3.078695e-06 0.000000e+00 4.826310e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 742 + C_Lyso_94 NH1_Lyso_95 1 0.000000e+00 7.876402e-07 ; 0.309999 -7.876402e-07 0.000000e+00 6.510765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 743 + C_Lyso_94 NH2_Lyso_95 1 0.000000e+00 7.876402e-07 ; 0.309999 -7.876402e-07 0.000000e+00 6.510765e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 744 C_Lyso_94 O_Lyso_95 1 0.000000e+00 6.296986e-06 ; 0.368633 -6.296986e-06 9.999629e-01 9.019840e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 746 C_Lyso_94 N_Lyso_96 1 0.000000e+00 6.624591e-07 ; 0.305560 -6.624591e-07 9.999751e-01 9.382643e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 747 C_Lyso_94 CA_Lyso_96 1 0.000000e+00 2.976732e-06 ; 0.346321 -2.976732e-06 9.999980e-01 7.329104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 748 C_Lyso_94 CB_Lyso_96 1 3.118038e-03 2.821669e-05 ; 0.456497 8.613836e-02 8.436199e-01 1.608018e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 749 + C_Lyso_94 CG_Lyso_96 1 0.000000e+00 5.400716e-06 ; 0.363947 -5.400716e-06 0.000000e+00 1.409763e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 750 + C_Lyso_94 CD_Lyso_96 1 0.000000e+00 3.264310e-06 ; 0.348992 -3.264310e-06 0.000000e+00 2.277492e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 751 + C_Lyso_94 NE_Lyso_96 1 0.000000e+00 1.619953e-06 ; 0.329199 -1.619953e-06 0.000000e+00 2.340287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 752 + C_Lyso_94 CZ_Lyso_96 1 0.000000e+00 2.660423e-06 ; 0.343094 -2.660423e-06 0.000000e+00 1.683687e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 753 C_Lyso_94 C_Lyso_96 1 3.088442e-03 1.236213e-05 ; 0.398467 1.928972e-01 9.987244e-01 2.440110e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 756 + C_Lyso_94 O_Lyso_96 1 0.000000e+00 4.614027e-07 ; 0.296488 -4.614027e-07 0.000000e+00 1.821877e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 757 C_Lyso_94 N_Lyso_97 1 1.497194e-03 2.052085e-06 ; 0.333288 2.730870e-01 9.999909e-01 5.221742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 734 758 C_Lyso_94 CA_Lyso_97 1 3.766482e-03 1.460310e-05 ; 0.396355 2.428659e-01 9.999986e-01 9.340615e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 759 C_Lyso_94 CB_Lyso_97 1 2.738921e-03 7.322098e-06 ; 0.372543 2.561317e-01 9.999858e-01 7.236160e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 734 760 @@ -44824,20 +50055,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_94 CA_Lyso_153 1 7.529238e-03 1.095908e-04 ; 0.494125 1.293207e-01 1.735237e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 1203 C_Lyso_94 CA_Lyso_156 1 9.652284e-03 7.897138e-05 ; 0.448890 2.949378e-01 4.201617e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 734 1226 C_Lyso_94 C_Lyso_156 1 3.218677e-03 2.217785e-05 ; 0.436221 1.167819e-01 1.363240e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1227 - C_Lyso_94 O_Lyso_156 1 0.000000e+00 8.303539e-07 ; 0.311367 -8.303539e-07 1.402520e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 734 1228 - C_Lyso_94 CA_Lyso_157 1 0.000000e+00 1.833840e-05 ; 0.402977 -1.833840e-05 1.018025e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 734 1230 C_Lyso_94 CZ2_Lyso_158 1 3.447167e-03 2.206947e-05 ; 0.430912 1.346086e-01 1.921099e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1245 C_Lyso_94 CZ3_Lyso_158 1 1.843592e-03 1.081561e-05 ; 0.424683 7.856308e-02 6.533997e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1246 C_Lyso_94 CH2_Lyso_158 1 3.623803e-03 2.045231e-05 ; 0.421952 1.605191e-01 3.162886e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 734 1247 O_Lyso_94 O_Lyso_94 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 735 O_Lyso_94 CB_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999599e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 738 O_Lyso_94 CG_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.395510e-01 6.403706e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 739 - O_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.776838e-06 ; 0.353260 -3.776838e-06 1.154385e-03 1.545790e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 740 + O_Lyso_94 CD_Lyso_95 1 0.000000e+00 3.708538e-06 ; 0.352723 -3.708538e-06 1.154385e-03 1.545790e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 740 + O_Lyso_94 NE_Lyso_95 1 0.000000e+00 4.139564e-07 ; 0.293819 -4.139564e-07 0.000000e+00 1.941516e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 741 + O_Lyso_94 CZ_Lyso_95 1 0.000000e+00 7.351716e-07 ; 0.308223 -7.351716e-07 0.000000e+00 8.699785e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 742 + O_Lyso_94 NH1_Lyso_95 1 0.000000e+00 5.282587e-07 ; 0.299850 -5.282587e-07 0.000000e+00 2.784202e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 743 + O_Lyso_94 NH2_Lyso_95 1 0.000000e+00 5.282587e-07 ; 0.299850 -5.282587e-07 0.000000e+00 2.784202e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 744 O_Lyso_94 C_Lyso_95 1 0.000000e+00 5.183823e-07 ; 0.299379 -5.183823e-07 1.000000e+00 9.786837e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 745 O_Lyso_94 O_Lyso_95 1 0.000000e+00 4.552313e-06 ; 0.358800 -4.552313e-06 9.999822e-01 8.621464e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 746 O_Lyso_94 N_Lyso_96 1 0.000000e+00 1.579851e-06 ; 0.328512 -1.579851e-06 1.000000e+00 5.772763e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 747 O_Lyso_94 CA_Lyso_96 1 0.000000e+00 3.548708e-06 ; 0.351430 -3.548708e-06 9.996954e-01 4.280699e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 748 O_Lyso_94 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.104145e-03 1.655308e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 749 + O_Lyso_94 CG_Lyso_96 1 0.000000e+00 4.087425e-06 ; 0.355594 -4.087425e-06 0.000000e+00 1.631150e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 750 + O_Lyso_94 CD_Lyso_96 1 0.000000e+00 2.470328e-06 ; 0.340981 -2.470328e-06 0.000000e+00 5.269491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 751 + O_Lyso_94 NE_Lyso_96 1 0.000000e+00 3.537226e-07 ; 0.289994 -3.537226e-07 0.000000e+00 1.224654e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 752 + O_Lyso_94 CZ_Lyso_96 1 0.000000e+00 6.070161e-07 ; 0.303343 -6.070161e-07 0.000000e+00 7.876060e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 753 + O_Lyso_94 NH1_Lyso_96 1 0.000000e+00 5.433309e-07 ; 0.300554 -5.433309e-07 0.000000e+00 3.419265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 754 + O_Lyso_94 NH2_Lyso_96 1 0.000000e+00 5.433309e-07 ; 0.300554 -5.433309e-07 0.000000e+00 3.419265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 755 O_Lyso_94 C_Lyso_96 1 1.589649e-03 3.022147e-06 ; 0.351967 2.090388e-01 9.850017e-01 1.764027e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 756 O_Lyso_94 O_Lyso_96 1 2.885722e-03 1.778114e-05 ; 0.428171 1.170818e-01 5.929085e-01 6.230721e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 757 O_Lyso_94 N_Lyso_97 1 4.317926e-04 1.891484e-07 ; 0.275584 2.464267e-01 1.000000e+00 8.722062e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 758 @@ -44848,7 +50087,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 N_Lyso_98 1 4.352814e-04 1.393218e-07 ; 0.261542 3.399861e-01 9.997332e-01 4.851350e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 735 763 O_Lyso_94 CA_Lyso_98 1 2.695016e-03 5.341190e-06 ; 0.354416 3.399577e-01 9.991858e-01 1.304907e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 764 O_Lyso_94 CB_Lyso_98 1 1.555348e-03 1.799255e-06 ; 0.323999 3.361264e-01 9.960828e-01 1.546310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 735 765 - O_Lyso_94 C_Lyso_98 1 0.000000e+00 1.447401e-06 ; 0.326124 -1.447401e-06 1.063500e-05 1.544000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 766 O_Lyso_94 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 767 O_Lyso_94 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 772 O_Lyso_94 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 780 @@ -44919,14 +50157,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1187 O_Lyso_94 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1194 O_Lyso_94 CB_Lyso_152 1 7.561950e-03 4.855204e-05 ; 0.431117 2.944422e-01 4.161738e-01 2.501250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 735 1197 - O_Lyso_94 OG1_Lyso_152 1 0.000000e+00 4.360526e-07 ; 0.295095 -4.360526e-07 3.896075e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 735 1198 O_Lyso_94 CG2_Lyso_152 1 1.559003e-03 1.805150e-06 ; 0.324049 3.366052e-01 9.367623e-01 2.501250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 735 1199 - O_Lyso_94 C_Lyso_152 1 0.000000e+00 8.782136e-07 ; 0.312824 -8.782136e-07 9.604250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 1200 O_Lyso_94 O_Lyso_152 1 5.434866e-03 2.757231e-05 ; 0.414522 2.678209e-01 2.493455e-01 2.502000e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 735 1201 O_Lyso_94 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1206 O_Lyso_94 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1217 O_Lyso_94 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1224 - O_Lyso_94 CA_Lyso_156 1 0.000000e+00 2.407083e-06 ; 0.340244 -2.407083e-06 4.044400e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 735 1226 O_Lyso_94 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1228 O_Lyso_94 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 735 1235 O_Lyso_94 CZ2_Lyso_158 1 1.476962e-03 5.191838e-06 ; 0.389935 1.050406e-01 1.087555e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 735 1245 @@ -44941,38 +50176,44 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_94 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 735 1283 O_Lyso_94 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 735 1284 N_Lyso_95 CD_Lyso_95 1 0.000000e+00 4.316509e-06 ; 0.357213 -4.316509e-06 9.999714e-01 9.421115e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 740 - N_Lyso_95 NE_Lyso_95 1 0.000000e+00 8.157337e-07 ; 0.310906 -8.157337e-07 1.137137e-03 6.236999e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 741 + N_Lyso_95 NE_Lyso_95 1 0.000000e+00 7.840606e-07 ; 0.309882 -7.840606e-07 1.137137e-03 6.236999e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 741 + N_Lyso_95 CZ_Lyso_95 1 0.000000e+00 1.811621e-06 ; 0.332281 -1.811621e-06 0.000000e+00 5.374960e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 742 N_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.700247e-06 ; 0.352657 -3.700247e-06 1.000000e+00 9.999221e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 748 N_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.242794e-06 ; 0.363048 -5.242794e-06 6.402275e-01 2.023422e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 749 - N_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.488786e-06 ; 0.358380 -4.488786e-06 6.615500e-05 1.033705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 750 + N_Lyso_95 CG_Lyso_96 1 0.000000e+00 2.757635e-06 ; 0.344121 -2.757635e-06 6.615500e-05 1.033705e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 750 + N_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.342674e-06 ; 0.357393 -4.342674e-06 0.000000e+00 4.719125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 751 N_Lyso_95 C_Lyso_96 1 2.481789e-03 1.219320e-05 ; 0.412311 1.262852e-01 5.086425e-01 4.477660e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 756 + N_Lyso_95 O_Lyso_96 1 0.000000e+00 2.228368e-07 ; 0.279039 -2.228368e-07 0.000000e+00 1.725036e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 736 757 N_Lyso_95 N_Lyso_97 1 3.213825e-03 1.019422e-05 ; 0.383315 2.532973e-01 7.793592e-01 5.955787e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 758 N_Lyso_95 CA_Lyso_97 1 1.123615e-02 1.162988e-04 ; 0.466831 2.713936e-01 7.292852e-01 3.934310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 759 N_Lyso_95 CB_Lyso_97 1 2.853680e-03 2.034601e-05 ; 0.438711 1.000625e-01 1.573165e-02 2.293797e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 760 N_Lyso_95 N_Lyso_98 1 2.160076e-03 8.512129e-06 ; 0.397431 1.370376e-01 2.013025e-02 5.950000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 736 763 N_Lyso_95 CA_Lyso_98 1 1.068833e-02 1.222161e-04 ; 0.474646 2.336855e-01 1.292803e-01 9.928750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 764 N_Lyso_95 CB_Lyso_98 1 7.045059e-03 4.272573e-05 ; 0.427039 2.904155e-01 3.851444e-01 5.974875e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 765 - N_Lyso_95 CA_Lyso_152 1 0.000000e+00 9.293964e-06 ; 0.380788 -9.293964e-06 3.264725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1196 N_Lyso_95 CB_Lyso_152 1 3.233046e-03 3.360193e-05 ; 0.467153 7.776776e-02 6.434762e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1197 N_Lyso_95 CG2_Lyso_152 1 4.909374e-03 2.299437e-05 ; 0.409040 2.620419e-01 2.231035e-01 1.515250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 1199 N_Lyso_95 O_Lyso_152 1 1.004005e-03 1.934027e-06 ; 0.352740 1.303015e-01 1.768299e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 736 1201 N_Lyso_95 CA_Lyso_153 1 8.554344e-03 9.019512e-05 ; 0.468273 2.028292e-01 7.139488e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 736 1203 - N_Lyso_95 CB_Lyso_153 1 0.000000e+00 4.084670e-06 ; 0.355574 -4.084670e-06 5.871250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 736 1204 N_Lyso_95 CA_Lyso_156 1 6.486876e-03 3.364265e-05 ; 0.416047 3.126951e-01 5.913077e-01 2.501500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 736 1226 N_Lyso_95 C_Lyso_156 1 1.721501e-03 8.753745e-06 ; 0.414681 8.463709e-02 7.344112e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 736 1227 CA_Lyso_95 NE_Lyso_95 1 0.000000e+00 8.500696e-05 ; 0.457918 -8.500696e-05 9.999828e-01 9.996250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 741 CA_Lyso_95 CZ_Lyso_95 1 0.000000e+00 1.433539e-04 ; 0.478300 -1.433539e-04 7.232717e-02 5.309310e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 742 - CA_Lyso_95 NH1_Lyso_95 1 0.000000e+00 1.331643e-04 ; 0.475371 -1.331643e-04 5.712110e-03 1.382951e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 743 - CA_Lyso_95 NH2_Lyso_95 1 0.000000e+00 1.331643e-04 ; 0.475371 -1.331643e-04 5.712110e-03 1.382951e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 744 + CA_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.547201e-06 ; 0.351418 -3.547201e-06 0.000000e+00 1.892553e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 743 + CA_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.547201e-06 ; 0.351418 -3.547201e-06 0.000000e+00 1.892553e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 744 CA_Lyso_95 CB_Lyso_96 1 0.000000e+00 5.982655e-05 ; 0.444708 -5.982655e-05 1.000000e+00 9.999992e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 749 CA_Lyso_95 CG_Lyso_96 1 0.000000e+00 9.235214e-05 ; 0.461092 -9.235214e-05 9.955603e-01 8.523322e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 750 - CA_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.690094e-05 ; 0.435778 -4.690094e-05 3.843750e-05 2.905533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 751 + CA_Lyso_95 CD_Lyso_96 1 0.000000e+00 2.927892e-05 ; 0.418999 -2.927892e-05 3.843750e-05 2.905533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 751 + CA_Lyso_95 NE_Lyso_96 1 0.000000e+00 2.985429e-06 ; 0.346405 -2.985429e-06 0.000000e+00 9.794180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 752 + CA_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.549901e-05 ; 0.397367 -1.549901e-05 0.000000e+00 4.913260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 753 + CA_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.980492e-06 ; 0.354809 -3.980492e-06 0.000000e+00 7.955710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 754 + CA_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.980492e-06 ; 0.354809 -3.980492e-06 0.000000e+00 7.955710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 755 CA_Lyso_95 C_Lyso_96 1 0.000000e+00 8.113403e-06 ; 0.376502 -8.113403e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 756 CA_Lyso_95 O_Lyso_96 1 0.000000e+00 3.419771e-05 ; 0.424456 -3.419771e-05 2.219293e-01 6.816855e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 757 CA_Lyso_95 N_Lyso_97 1 0.000000e+00 3.426440e-06 ; 0.350405 -3.426440e-06 9.999858e-01 4.751052e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 758 CA_Lyso_95 CA_Lyso_97 1 0.000000e+00 1.962629e-05 ; 0.405263 -1.962629e-05 1.000000e+00 4.537492e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 759 CA_Lyso_95 CB_Lyso_97 1 7.993155e-03 1.438197e-04 ; 0.511898 1.110601e-01 8.120455e-01 9.581959e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 760 CA_Lyso_95 C_Lyso_97 1 1.003434e-02 1.223671e-04 ; 0.479766 2.057086e-01 9.382997e-01 1.791598e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 761 + CA_Lyso_95 O_Lyso_97 1 0.000000e+00 2.288345e-06 ; 0.338813 -2.288345e-06 0.000000e+00 2.653481e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 762 CA_Lyso_95 N_Lyso_98 1 4.081502e-03 1.563485e-05 ; 0.395560 2.663706e-01 1.000000e+00 5.942215e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 763 CA_Lyso_95 CA_Lyso_98 1 6.362810e-03 4.738838e-05 ; 0.441913 2.135827e-01 1.000000e+00 1.640950e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 764 CA_Lyso_95 CB_Lyso_98 1 2.517653e-03 7.205075e-06 ; 0.376797 2.199345e-01 9.999947e-01 1.452149e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 765 @@ -44980,12 +50221,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_95 N_Lyso_99 1 1.238664e-02 1.167403e-04 ; 0.459598 3.285689e-01 8.025465e-01 1.687775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 737 768 CA_Lyso_95 CA_Lyso_99 1 3.882561e-02 1.156260e-03 ; 0.556745 3.259274e-01 7.627736e-01 9.512850e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 769 CA_Lyso_95 CB_Lyso_99 1 2.169359e-02 4.183952e-04 ; 0.517856 2.812004e-01 3.225622e-01 1.115470e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 770 - CA_Lyso_95 CB_Lyso_121 1 0.000000e+00 3.819275e-05 ; 0.428383 -3.819275e-05 3.880550e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 933 CA_Lyso_95 CD1_Lyso_121 1 4.917680e-03 6.674981e-05 ; 0.488407 9.057545e-02 8.233150e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 935 CA_Lyso_95 CD2_Lyso_121 1 4.917680e-03 6.674981e-05 ; 0.488407 9.057545e-02 8.233150e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 936 CA_Lyso_95 CA_Lyso_152 1 3.440291e-02 1.005748e-03 ; 0.555029 2.941989e-01 4.142299e-01 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 1196 CA_Lyso_95 CB_Lyso_152 1 3.250451e-02 8.278058e-04 ; 0.542414 3.190795e-01 6.686023e-01 2.498000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 737 1197 - CA_Lyso_95 OG1_Lyso_152 1 0.000000e+00 6.628450e-06 ; 0.370212 -6.628450e-06 5.204725e-04 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 737 1198 CA_Lyso_95 CG2_Lyso_152 1 1.335699e-02 1.342162e-04 ; 0.464532 3.323170e-01 8.625687e-01 2.500750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 737 1199 CA_Lyso_95 C_Lyso_152 1 1.354288e-02 1.423455e-04 ; 0.468028 3.221206e-01 7.088951e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 1200 CA_Lyso_95 O_Lyso_152 1 5.664350e-03 2.538868e-05 ; 0.406052 3.159366e-01 6.293650e-01 2.496500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1201 @@ -44996,28 +50235,34 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_95 O_Lyso_153 1 5.044165e-03 4.110168e-05 ; 0.448585 1.547601e-01 2.831099e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1206 CA_Lyso_95 CA_Lyso_156 1 1.786882e-02 2.385840e-04 ; 0.487069 3.345726e-01 9.008310e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 737 1226 CA_Lyso_95 C_Lyso_156 1 6.616403e-03 9.679693e-05 ; 0.494546 1.130635e-01 1.269106e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 737 1227 - CA_Lyso_95 O_Lyso_156 1 0.000000e+00 4.320868e-06 ; 0.357243 -4.320868e-06 1.106957e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 737 1228 CB_Lyso_95 CZ_Lyso_95 1 0.000000e+00 5.326622e-05 ; 0.440424 -5.326622e-05 9.999988e-01 9.993784e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 742 - CB_Lyso_95 NH1_Lyso_95 1 0.000000e+00 4.128305e-06 ; 0.355889 -4.128305e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 743 - CB_Lyso_95 NH2_Lyso_95 1 0.000000e+00 4.128305e-06 ; 0.355889 -4.128305e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 744 + CB_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.533302e-06 ; 0.351303 -3.533302e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 743 + CB_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.533302e-06 ; 0.351303 -3.533302e-06 4.997250e-04 3.582060e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 744 CB_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.925493e-05 ; 0.429363 -3.925493e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 748 CB_Lyso_95 CB_Lyso_96 1 0.000000e+00 3.104830e-05 ; 0.421053 -3.104830e-05 6.976168e-01 5.256956e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 749 CB_Lyso_95 CG_Lyso_96 1 0.000000e+00 7.559460e-05 ; 0.453462 -7.559460e-05 4.478597e-01 1.579401e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 750 + CB_Lyso_95 CD_Lyso_96 1 0.000000e+00 9.570783e-06 ; 0.381721 -9.570783e-06 0.000000e+00 2.995237e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 751 + CB_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.090280e-06 ; 0.355614 -4.090280e-06 0.000000e+00 3.011462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 752 + CB_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.626681e-06 ; 0.370204 -6.626681e-06 0.000000e+00 1.949582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 753 CB_Lyso_95 C_Lyso_96 1 0.000000e+00 1.165552e-04 ; 0.470122 -1.165552e-04 1.237142e-02 5.690375e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 756 - CB_Lyso_95 N_Lyso_98 1 0.000000e+00 6.898673e-06 ; 0.371447 -6.898673e-06 1.622250e-05 5.023080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 763 + CB_Lyso_95 O_Lyso_96 1 0.000000e+00 1.879970e-06 ; 0.333308 -1.879970e-06 0.000000e+00 2.206318e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 757 + CB_Lyso_95 N_Lyso_97 1 0.000000e+00 3.099775e-06 ; 0.347492 -3.099775e-06 0.000000e+00 1.016932e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 758 + CB_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.650783e-05 ; 0.415542 -2.650783e-05 0.000000e+00 1.415927e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 759 + CB_Lyso_95 CB_Lyso_97 1 0.000000e+00 9.187765e-06 ; 0.380424 -9.187765e-06 0.000000e+00 6.150983e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 760 + CB_Lyso_95 C_Lyso_97 1 0.000000e+00 3.305478e-06 ; 0.349357 -3.305478e-06 0.000000e+00 1.994844e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 761 + CB_Lyso_95 O_Lyso_97 1 0.000000e+00 2.155212e-06 ; 0.337125 -2.155212e-06 0.000000e+00 2.747490e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 762 + CB_Lyso_95 N_Lyso_98 1 0.000000e+00 4.377746e-06 ; 0.357633 -4.377746e-06 1.622250e-05 5.023080e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 738 763 CB_Lyso_95 CA_Lyso_98 1 1.302806e-02 2.961286e-04 ; 0.532231 1.432911e-01 2.719523e-01 1.725889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 764 CB_Lyso_95 CB_Lyso_98 1 8.481844e-03 8.804825e-05 ; 0.467059 2.042678e-01 7.687637e-01 1.509152e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 765 - CB_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.997813e-05 ; 0.405863 -1.997813e-05 1.348500e-05 1.644757e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 770 - CB_Lyso_95 CA_Lyso_121 1 0.000000e+00 3.936341e-05 ; 0.429462 -3.936341e-05 3.050275e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 932 + CB_Lyso_95 O_Lyso_98 1 0.000000e+00 2.069908e-06 ; 0.335992 -2.069908e-06 0.000000e+00 1.718327e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 767 + CB_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.175282e-05 ; 0.388310 -1.175282e-05 1.348500e-05 1.644757e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 770 CB_Lyso_95 CB_Lyso_121 1 3.620569e-03 4.365531e-05 ; 0.478862 7.506832e-02 6.109045e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 933 CB_Lyso_95 CG_Lyso_121 1 8.315799e-03 1.413583e-04 ; 0.507072 1.223000e-01 1.515959e-02 2.498500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 934 CB_Lyso_95 CD1_Lyso_121 1 3.446672e-03 2.357330e-05 ; 0.435682 1.259852e-01 1.627364e-02 3.905000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 935 CB_Lyso_95 CD2_Lyso_121 1 3.446672e-03 2.357330e-05 ; 0.435682 1.259852e-01 1.627364e-02 3.905000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 936 CB_Lyso_95 CE3_Lyso_126 1 5.079894e-03 5.249477e-05 ; 0.466706 1.228947e-01 1.533406e-02 1.353750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 985 - CB_Lyso_95 CZ2_Lyso_126 1 0.000000e+00 6.403732e-06 ; 0.369150 -6.403732e-06 1.340697e-03 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 986 CB_Lyso_95 CZ3_Lyso_126 1 9.900539e-03 8.798624e-05 ; 0.455120 2.785114e-01 3.062961e-01 2.908500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 987 CB_Lyso_95 CH2_Lyso_126 1 9.384405e-03 8.901138e-05 ; 0.460087 2.473477e-01 1.681542e-01 1.401000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 988 - CB_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.579303e-05 ; 0.426072 -3.579303e-05 6.356525e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 738 1196 CB_Lyso_95 CG2_Lyso_152 1 6.471222e-03 7.849968e-05 ; 0.479344 1.333659e-01 1.875704e-02 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 738 1199 CB_Lyso_95 C_Lyso_152 1 8.122202e-03 8.199325e-05 ; 0.464891 2.011451e-01 6.911839e-02 1.521250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1200 CB_Lyso_95 O_Lyso_152 1 4.687442e-03 2.242264e-05 ; 0.410480 2.449769e-01 1.606552e-01 2.498500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 1201 @@ -45027,20 +50272,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_95 C_Lyso_153 1 9.926315e-03 9.117131e-05 ; 0.457627 2.701829e-01 2.609401e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1205 CB_Lyso_95 O_Lyso_153 1 5.093230e-03 2.394856e-05 ; 0.409306 2.707991e-01 2.640522e-01 2.430250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 738 1206 CB_Lyso_95 CA_Lyso_156 1 1.304506e-02 1.289544e-04 ; 0.463267 3.299103e-01 8.235329e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 738 1226 - CB_Lyso_95 C_Lyso_156 1 0.000000e+00 7.147834e-06 ; 0.372547 -7.147834e-06 6.216300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 738 1227 CG_Lyso_95 NH1_Lyso_95 1 0.000000e+00 3.027948e-06 ; 0.346813 -3.027948e-06 9.999654e-01 9.970672e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 743 CG_Lyso_95 NH2_Lyso_95 1 0.000000e+00 3.027948e-06 ; 0.346813 -3.027948e-06 9.999654e-01 9.970672e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 744 CG_Lyso_95 O_Lyso_95 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.967580e-01 9.664152e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 746 CG_Lyso_95 N_Lyso_96 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.974755e-01 9.921084e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 747 CG_Lyso_95 CA_Lyso_96 1 0.000000e+00 5.414339e-04 ; 0.534313 -5.414339e-04 2.590234e-01 8.204598e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 748 - CG_Lyso_95 CA_Lyso_98 1 0.000000e+00 2.487933e-05 ; 0.413352 -2.487933e-05 2.551750e-04 1.384094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 764 + CG_Lyso_95 CB_Lyso_96 1 0.000000e+00 1.389302e-05 ; 0.393761 -1.389302e-05 0.000000e+00 1.611760e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 749 + CG_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.817756e-05 ; 0.402681 -1.817756e-05 0.000000e+00 7.105969e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 750 + CG_Lyso_95 CD_Lyso_96 1 0.000000e+00 1.092802e-05 ; 0.385963 -1.092802e-05 0.000000e+00 2.361246e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 751 + CG_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.372620e-06 ; 0.357598 -4.372620e-06 0.000000e+00 4.977460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 752 + CG_Lyso_95 CZ_Lyso_96 1 0.000000e+00 7.131645e-06 ; 0.372477 -7.131645e-06 0.000000e+00 3.284467e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 753 + CG_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.686289e-06 ; 0.352546 -3.686289e-06 0.000000e+00 1.467300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 754 + CG_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.686289e-06 ; 0.352546 -3.686289e-06 0.000000e+00 1.467300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 755 + CG_Lyso_95 C_Lyso_96 1 0.000000e+00 6.387474e-06 ; 0.369072 -6.387474e-06 0.000000e+00 2.624530e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 756 + CG_Lyso_95 O_Lyso_96 1 0.000000e+00 3.289662e-06 ; 0.349217 -3.289662e-06 0.000000e+00 1.661102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 757 + CG_Lyso_95 N_Lyso_97 1 0.000000e+00 3.287781e-06 ; 0.349201 -3.287781e-06 0.000000e+00 6.508454e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 758 + CG_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.845364e-05 ; 0.418002 -2.845364e-05 0.000000e+00 1.304834e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 759 + CG_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.158804e-05 ; 0.387853 -1.158804e-05 0.000000e+00 6.409867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 760 + CG_Lyso_95 C_Lyso_97 1 0.000000e+00 3.379829e-06 ; 0.350005 -3.379829e-06 0.000000e+00 1.427959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 761 + CG_Lyso_95 O_Lyso_97 1 0.000000e+00 3.163805e-06 ; 0.348084 -3.163805e-06 0.000000e+00 1.968131e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 762 + CG_Lyso_95 N_Lyso_98 1 0.000000e+00 4.094160e-06 ; 0.355643 -4.094160e-06 0.000000e+00 3.032332e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 763 + CG_Lyso_95 CA_Lyso_98 1 0.000000e+00 1.646183e-05 ; 0.399368 -1.646183e-05 2.551750e-04 1.384094e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 764 CG_Lyso_95 CB_Lyso_98 1 8.024258e-03 1.006645e-04 ; 0.482035 1.599092e-01 2.758611e-01 1.271551e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 765 + CG_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.201133e-05 ; 0.389015 -1.201133e-05 0.000000e+00 1.904865e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 770 CG_Lyso_95 CB_Lyso_121 1 3.110818e-03 3.052006e-05 ; 0.462685 7.926910e-02 6.623372e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 933 CG_Lyso_95 CG_Lyso_121 1 7.106177e-03 9.432888e-05 ; 0.486596 1.338343e-01 1.892688e-02 2.500000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 934 CG_Lyso_95 CD1_Lyso_121 1 2.611032e-03 1.420391e-05 ; 0.419372 1.199932e-01 1.450137e-02 2.496000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 935 CG_Lyso_95 CD2_Lyso_121 1 2.611032e-03 1.420391e-05 ; 0.419372 1.199932e-01 1.450137e-02 2.496000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 739 936 - CG_Lyso_95 CB_Lyso_126 1 0.000000e+00 1.587792e-05 ; 0.398168 -1.587792e-05 1.196280e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 979 - CG_Lyso_95 CG_Lyso_126 1 0.000000e+00 7.037301e-06 ; 0.372064 -7.037301e-06 6.968125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 980 CG_Lyso_95 CD2_Lyso_126 1 8.453607e-03 8.067680e-05 ; 0.460558 2.214499e-01 1.021598e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 982 CG_Lyso_95 CE2_Lyso_126 1 6.841886e-03 6.833165e-05 ; 0.464060 1.712654e-01 3.889465e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 984 CG_Lyso_95 CE3_Lyso_126 1 9.744830e-03 7.613514e-05 ; 0.445453 3.118196e-01 5.814297e-01 2.240500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 985 @@ -45060,24 +50318,41 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_95 N_Lyso_154 1 4.189514e-03 3.305397e-05 ; 0.446180 1.327528e-01 1.853706e-02 3.000000e-08 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1207 CG_Lyso_95 CA_Lyso_154 1 2.300537e-02 5.089185e-04 ; 0.529830 2.599862e-01 2.144505e-01 2.321000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 1208 CG_Lyso_95 C_Lyso_154 1 3.157216e-03 3.272417e-05 ; 0.466940 7.615176e-02 6.237745e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1216 - CG_Lyso_95 O_Lyso_154 1 0.000000e+00 2.300049e-06 ; 0.338957 -2.300049e-06 5.724475e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1217 - CG_Lyso_95 N_Lyso_155 1 0.000000e+00 4.030952e-06 ; 0.355182 -4.030952e-06 7.661925e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1218 CG_Lyso_95 CA_Lyso_155 1 1.875072e-02 4.087713e-04 ; 0.528539 2.150283e-01 9.028487e-02 4.732500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 739 1219 CG_Lyso_95 C_Lyso_155 1 8.709988e-03 7.813320e-05 ; 0.455830 2.427390e-01 1.538836e-01 1.445500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1223 - CG_Lyso_95 O_Lyso_155 1 0.000000e+00 3.504926e-06 ; 0.351067 -3.504926e-06 1.146250e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1224 CG_Lyso_95 N_Lyso_156 1 4.180861e-03 1.302431e-05 ; 0.382163 3.355187e-01 9.173819e-01 2.501000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1225 CG_Lyso_95 CA_Lyso_156 1 2.480791e-03 4.525866e-06 ; 0.349557 3.399528e-01 9.990918e-01 2.501500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 739 1226 CG_Lyso_95 C_Lyso_156 1 9.163547e-03 7.083498e-05 ; 0.444663 2.963599e-01 4.318182e-01 2.492000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 739 1227 CG_Lyso_95 O_Lyso_156 1 1.377647e-03 5.270668e-06 ; 0.395477 9.002228e-02 8.145977e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 739 1228 - CG_Lyso_95 N_Lyso_157 1 0.000000e+00 5.346320e-06 ; 0.363640 -5.346320e-06 7.373000e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 739 1229 CD_Lyso_95 C_Lyso_95 1 0.000000e+00 6.985105e-05 ; 0.450486 -6.985105e-05 9.962262e-01 9.941888e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 745 + CD_Lyso_95 O_Lyso_95 1 0.000000e+00 3.570231e-06 ; 0.351607 -3.570231e-06 0.000000e+00 2.859689e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 746 + CD_Lyso_95 N_Lyso_96 1 0.000000e+00 5.465267e-06 ; 0.364307 -5.465267e-06 0.000000e+00 3.408699e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 747 + CD_Lyso_95 CA_Lyso_96 1 0.000000e+00 2.982664e-05 ; 0.419647 -2.982664e-05 0.000000e+00 2.889805e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 748 + CD_Lyso_95 CB_Lyso_96 1 0.000000e+00 8.797497e-06 ; 0.379050 -8.797497e-06 0.000000e+00 2.684106e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 749 + CD_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.066687e-05 ; 0.385185 -1.066687e-05 0.000000e+00 3.065655e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 750 + CD_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.376128e-06 ; 0.373524 -7.376128e-06 0.000000e+00 1.002593e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 751 + CD_Lyso_95 NE_Lyso_96 1 0.000000e+00 4.069368e-06 ; 0.355463 -4.069368e-06 0.000000e+00 2.901445e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 752 + CD_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.968409e-06 ; 0.371759 -6.968409e-06 0.000000e+00 2.774842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 753 + CD_Lyso_95 NH1_Lyso_96 1 0.000000e+00 3.896930e-06 ; 0.354182 -3.896930e-06 0.000000e+00 2.134672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 754 + CD_Lyso_95 NH2_Lyso_96 1 0.000000e+00 3.896930e-06 ; 0.354182 -3.896930e-06 0.000000e+00 2.134672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 755 + CD_Lyso_95 C_Lyso_96 1 0.000000e+00 3.980865e-06 ; 0.354812 -3.980865e-06 0.000000e+00 4.378689e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 756 + CD_Lyso_95 O_Lyso_96 1 0.000000e+00 2.473130e-06 ; 0.341013 -2.473130e-06 0.000000e+00 5.683150e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 757 + CD_Lyso_95 N_Lyso_97 1 0.000000e+00 1.951545e-06 ; 0.334348 -1.951545e-06 0.000000e+00 1.160614e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 758 + CD_Lyso_95 CA_Lyso_97 1 0.000000e+00 2.261632e-05 ; 0.410080 -2.261632e-05 0.000000e+00 5.314814e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 759 + CD_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.089889e-05 ; 0.385877 -1.089889e-05 0.000000e+00 4.268262e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 760 + CD_Lyso_95 C_Lyso_97 1 0.000000e+00 2.723278e-06 ; 0.343762 -2.723278e-06 0.000000e+00 7.872352e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 761 + CD_Lyso_95 O_Lyso_97 1 0.000000e+00 3.098754e-06 ; 0.347482 -3.098754e-06 0.000000e+00 1.431266e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 762 + CD_Lyso_95 N_Lyso_98 1 0.000000e+00 3.737055e-06 ; 0.352948 -3.737055e-06 0.000000e+00 1.606045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 763 + CD_Lyso_95 CA_Lyso_98 1 0.000000e+00 1.851267e-05 ; 0.403295 -1.851267e-05 0.000000e+00 1.386831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 764 + CD_Lyso_95 CB_Lyso_98 1 0.000000e+00 1.153970e-05 ; 0.387718 -1.153970e-05 0.000000e+00 1.303047e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 765 + CD_Lyso_95 CA_Lyso_99 1 0.000000e+00 3.508321e-05 ; 0.425362 -3.508321e-05 0.000000e+00 2.822562e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 769 + CD_Lyso_95 CB_Lyso_99 1 0.000000e+00 1.303835e-05 ; 0.391683 -1.303835e-05 0.000000e+00 3.413330e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 770 + CD_Lyso_95 CD_Lyso_100 1 0.000000e+00 1.163774e-05 ; 0.387992 -1.163774e-05 0.000000e+00 1.540700e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 778 CD_Lyso_95 CA_Lyso_121 1 7.007673e-03 1.120884e-04 ; 0.501955 1.095285e-01 1.185649e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 932 CD_Lyso_95 CB_Lyso_121 1 2.886018e-03 1.657978e-05 ; 0.423201 1.255912e-01 1.615072e-02 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 933 CD_Lyso_95 CG_Lyso_121 1 1.351381e-02 2.029832e-04 ; 0.496722 2.249239e-01 1.092225e-01 7.085250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 934 CD_Lyso_95 CD1_Lyso_121 1 3.085415e-03 1.573555e-05 ; 0.414885 1.512465e-01 2.646015e-02 5.000000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 935 CD_Lyso_95 CD2_Lyso_121 1 3.085415e-03 1.573555e-05 ; 0.414885 1.512465e-01 2.646015e-02 5.000000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 936 - CD_Lyso_95 O_Lyso_121 1 0.000000e+00 2.800270e-06 ; 0.344561 -2.800270e-06 1.128750e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 938 - CD_Lyso_95 CA_Lyso_122 1 0.000000e+00 4.432311e-05 ; 0.433730 -4.432311e-05 1.099950e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 940 CD_Lyso_95 CA_Lyso_126 1 1.500529e-02 3.201425e-04 ; 0.526643 1.758270e-01 4.246305e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 978 CD_Lyso_95 CB_Lyso_126 1 1.127437e-02 1.209176e-04 ; 0.469605 2.628058e-01 2.264070e-01 1.175000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 979 CD_Lyso_95 CG_Lyso_126 1 6.612537e-03 3.639954e-05 ; 0.420199 3.003174e-01 4.659864e-01 1.412750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 980 @@ -45089,8 +50364,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_95 CZ2_Lyso_126 1 2.491270e-03 4.578587e-06 ; 0.349987 3.388833e-01 9.787408e-01 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 986 CD_Lyso_95 CZ3_Lyso_126 1 1.127997e-03 9.358128e-07 ; 0.306535 3.399122e-01 9.983112e-01 4.999250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 987 CD_Lyso_95 CH2_Lyso_126 1 1.334493e-03 1.310144e-06 ; 0.315259 3.398233e-01 9.966052e-01 2.499000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 988 - CD_Lyso_95 CA_Lyso_152 1 0.000000e+00 3.363174e-05 ; 0.423867 -3.363174e-05 9.914050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1196 - CD_Lyso_95 CG2_Lyso_152 1 0.000000e+00 1.479475e-05 ; 0.395830 -1.479475e-05 2.243175e-04 2.500250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 740 1199 CD_Lyso_95 C_Lyso_152 1 8.158137e-03 7.680748e-05 ; 0.459518 2.166299e-01 9.311070e-02 4.800000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1200 CD_Lyso_95 O_Lyso_152 1 4.633918e-03 1.875996e-05 ; 0.399222 2.861572e-01 3.548439e-01 2.501250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1201 CD_Lyso_95 N_Lyso_153 1 4.554547e-03 3.395338e-05 ; 0.441984 1.527381e-01 2.723060e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1202 @@ -45102,15 +50375,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CD_Lyso_95 CA_Lyso_154 1 2.466992e-02 4.946169e-04 ; 0.521215 3.076143e-01 5.362334e-01 2.499000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1208 CD_Lyso_95 C_Lyso_154 1 7.470945e-03 7.307459e-05 ; 0.462450 1.909522e-01 5.680830e-02 1.410250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1216 CD_Lyso_95 O_Lyso_154 1 1.965577e-03 8.615779e-06 ; 0.404546 1.121052e-01 1.245918e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1217 - CD_Lyso_95 N_Lyso_155 1 0.000000e+00 4.157012e-06 ; 0.356094 -4.157012e-06 6.122125e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1218 CD_Lyso_95 CA_Lyso_155 1 1.865279e-02 4.085400e-04 ; 0.528951 2.129085e-01 8.667622e-02 9.210000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 740 1219 CD_Lyso_95 C_Lyso_155 1 8.268534e-03 7.627105e-05 ; 0.457954 2.240976e-01 1.074997e-01 4.025000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1223 - CD_Lyso_95 O_Lyso_155 1 0.000000e+00 3.033355e-06 ; 0.346865 -3.033355e-06 5.297000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1224 CD_Lyso_95 N_Lyso_156 1 6.126558e-03 2.870063e-05 ; 0.409053 3.269503e-01 7.779363e-01 2.501000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 740 1225 CD_Lyso_95 CA_Lyso_156 1 4.466640e-03 1.467154e-05 ; 0.385552 3.399587e-01 9.992048e-01 2.501750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 740 1226 CD_Lyso_95 C_Lyso_156 1 5.742227e-03 4.932225e-05 ; 0.452544 1.671313e-01 3.592042e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 740 1227 - CD_Lyso_95 O_Lyso_156 1 0.000000e+00 2.372211e-06 ; 0.339831 -2.372211e-06 4.529100e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 740 1228 - NE_Lyso_95 CA_Lyso_121 1 0.000000e+00 8.938580e-06 ; 0.379553 -8.938580e-06 4.437625e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 932 + NE_Lyso_95 C_Lyso_95 1 0.000000e+00 1.154937e-06 ; 0.320047 -1.154937e-06 0.000000e+00 9.294247e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 745 + NE_Lyso_95 O_Lyso_95 1 0.000000e+00 4.229642e-07 ; 0.294346 -4.229642e-07 0.000000e+00 2.086981e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 746 + NE_Lyso_95 N_Lyso_96 1 0.000000e+00 4.434465e-07 ; 0.295509 -4.434465e-07 0.000000e+00 1.564708e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 747 + NE_Lyso_95 CA_Lyso_96 1 0.000000e+00 3.445643e-06 ; 0.350568 -3.445643e-06 0.000000e+00 1.517828e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 748 + NE_Lyso_95 CB_Lyso_96 1 0.000000e+00 4.031807e-06 ; 0.355188 -4.031807e-06 0.000000e+00 2.713825e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 749 + NE_Lyso_95 CG_Lyso_96 1 0.000000e+00 1.964937e-06 ; 0.334538 -1.964937e-06 0.000000e+00 5.841035e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 750 + NE_Lyso_95 CD_Lyso_96 1 0.000000e+00 3.969891e-06 ; 0.354730 -3.969891e-06 0.000000e+00 2.430662e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 751 + NE_Lyso_95 C_Lyso_96 1 0.000000e+00 1.773862e-06 ; 0.331698 -1.773862e-06 0.000000e+00 4.562862e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 756 + NE_Lyso_95 O_Lyso_96 1 0.000000e+00 3.499822e-07 ; 0.289737 -3.499822e-07 0.000000e+00 1.541969e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 757 + NE_Lyso_95 CA_Lyso_97 1 0.000000e+00 4.285321e-06 ; 0.356998 -4.285321e-06 0.000000e+00 1.321619e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 759 + NE_Lyso_95 CB_Lyso_97 1 0.000000e+00 3.649126e-06 ; 0.352248 -3.649126e-06 0.000000e+00 1.737045e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 760 + NE_Lyso_95 C_Lyso_97 1 0.000000e+00 1.568914e-06 ; 0.328322 -1.568914e-06 0.000000e+00 1.875480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 761 + NE_Lyso_95 O_Lyso_97 1 0.000000e+00 5.725467e-07 ; 0.301868 -5.725467e-07 0.000000e+00 5.092122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 762 + NE_Lyso_95 CA_Lyso_98 1 0.000000e+00 8.816237e-06 ; 0.379117 -8.816237e-06 0.000000e+00 4.209377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 764 + NE_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.280967e-06 ; 0.349140 -3.280967e-06 0.000000e+00 5.199735e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 765 NE_Lyso_95 CD1_Lyso_121 1 3.164293e-03 1.656283e-05 ; 0.416687 1.511328e-01 2.640234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 935 NE_Lyso_95 CD2_Lyso_121 1 3.164293e-03 1.656283e-05 ; 0.416687 1.511328e-01 2.640234e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 936 NE_Lyso_95 CA_Lyso_126 1 7.688184e-03 7.777888e-05 ; 0.465057 1.899878e-01 5.576383e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 978 @@ -45126,7 +50410,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_95 CH2_Lyso_126 1 1.364631e-03 1.376934e-06 ; 0.316701 3.381098e-01 9.642802e-01 4.906500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 988 NE_Lyso_95 C_Lyso_152 1 1.621769e-03 7.436102e-06 ; 0.407592 8.842446e-02 7.899330e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1200 NE_Lyso_95 O_Lyso_152 1 1.964568e-03 3.826718e-06 ; 0.353395 2.521436e-01 1.844107e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 741 1201 - NE_Lyso_95 N_Lyso_153 1 0.000000e+00 9.432129e-07 ; 0.314691 -9.432129e-07 8.672650e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 1202 NE_Lyso_95 CA_Lyso_153 1 4.356284e-03 1.395410e-05 ; 0.383941 3.399934e-01 9.998721e-01 2.502250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 741 1203 NE_Lyso_95 CB_Lyso_153 1 4.346899e-03 2.386176e-05 ; 0.420004 1.979687e-01 6.502018e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 741 1204 NE_Lyso_95 C_Lyso_153 1 2.003605e-03 2.951794e-06 ; 0.337323 3.399995e-01 9.999909e-01 2.501500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1205 @@ -45142,8 +50425,27 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NE_Lyso_95 N_Lyso_156 1 1.612097e-03 1.919051e-06 ; 0.325549 3.385601e-01 9.726721e-01 2.498250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 741 1225 NE_Lyso_95 CA_Lyso_156 1 1.805683e-03 2.397500e-06 ; 0.331527 3.399887e-01 9.997817e-01 2.497500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 741 1226 NE_Lyso_95 C_Lyso_156 1 1.903740e-03 9.208269e-06 ; 0.411240 9.839592e-02 9.570210e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 741 1227 - CZ_Lyso_95 CD1_Lyso_121 1 0.000000e+00 5.087144e-06 ; 0.362137 -5.087144e-06 8.741325e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 935 - CZ_Lyso_95 CD2_Lyso_121 1 0.000000e+00 5.087144e-06 ; 0.362137 -5.087144e-06 8.741325e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 936 + CZ_Lyso_95 C_Lyso_95 1 0.000000e+00 9.553789e-07 ; 0.315027 -9.553789e-07 0.000000e+00 8.256880e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 745 + CZ_Lyso_95 O_Lyso_95 1 0.000000e+00 9.947262e-07 ; 0.316088 -9.947262e-07 0.000000e+00 5.434157e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 746 + CZ_Lyso_95 N_Lyso_96 1 0.000000e+00 1.792693e-06 ; 0.331990 -1.792693e-06 0.000000e+00 4.951252e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 747 + CZ_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.870236e-06 ; 0.360824 -4.870236e-06 0.000000e+00 8.599395e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 748 + CZ_Lyso_95 CB_Lyso_96 1 0.000000e+00 6.962267e-06 ; 0.371731 -6.962267e-06 0.000000e+00 2.757295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 749 + CZ_Lyso_95 CG_Lyso_96 1 0.000000e+00 7.569887e-06 ; 0.374332 -7.569887e-06 0.000000e+00 5.164842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 750 + CZ_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.159806e-06 ; 0.372599 -7.159806e-06 0.000000e+00 3.381410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 751 + CZ_Lyso_95 NE_Lyso_96 1 0.000000e+00 1.511049e-06 ; 0.327295 -1.511049e-06 0.000000e+00 1.459130e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 752 + CZ_Lyso_95 CZ_Lyso_96 1 0.000000e+00 2.692006e-06 ; 0.343431 -2.692006e-06 0.000000e+00 1.823037e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 753 + CZ_Lyso_95 NH1_Lyso_96 1 0.000000e+00 1.532445e-06 ; 0.327679 -1.532445e-06 0.000000e+00 1.601045e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 754 + CZ_Lyso_95 NH2_Lyso_96 1 0.000000e+00 1.532445e-06 ; 0.327679 -1.532445e-06 0.000000e+00 1.601045e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 755 + CZ_Lyso_95 C_Lyso_96 1 0.000000e+00 2.941878e-06 ; 0.345981 -2.941878e-06 0.000000e+00 3.419912e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 756 + CZ_Lyso_95 O_Lyso_96 1 0.000000e+00 1.250451e-06 ; 0.322173 -1.250451e-06 0.000000e+00 1.059835e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 757 + CZ_Lyso_95 CA_Lyso_97 1 0.000000e+00 6.470445e-06 ; 0.369469 -6.470445e-06 0.000000e+00 1.555860e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 759 + CZ_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.067532e-06 ; 0.355449 -4.067532e-06 0.000000e+00 1.945425e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 760 + CZ_Lyso_95 O_Lyso_97 1 0.000000e+00 9.577574e-07 ; 0.315092 -9.577574e-07 0.000000e+00 4.056090e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 762 + CZ_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.788358e-06 ; 0.366055 -5.788358e-06 0.000000e+00 5.986815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 764 + CZ_Lyso_95 CB_Lyso_98 1 0.000000e+00 5.227839e-06 ; 0.362961 -5.227839e-06 0.000000e+00 6.961575e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 765 + CZ_Lyso_95 CA_Lyso_99 1 0.000000e+00 1.389424e-05 ; 0.393764 -1.389424e-05 0.000000e+00 2.197925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 769 + CZ_Lyso_95 CB_Lyso_99 1 0.000000e+00 5.323028e-06 ; 0.363507 -5.323028e-06 0.000000e+00 3.292282e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 770 + CZ_Lyso_95 CD_Lyso_100 1 0.000000e+00 4.782309e-06 ; 0.360277 -4.782309e-06 0.000000e+00 1.557447e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 778 CZ_Lyso_95 CA_Lyso_126 1 8.912804e-03 1.231745e-04 ; 0.489874 1.612308e-01 3.206494e-02 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 978 CZ_Lyso_95 CB_Lyso_126 1 6.367132e-03 3.197754e-05 ; 0.413825 3.169441e-01 6.416862e-01 2.005500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 979 CZ_Lyso_95 CG_Lyso_126 1 2.309368e-03 3.950042e-06 ; 0.345821 3.375395e-01 9.537576e-01 2.501000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 980 @@ -45155,13 +50457,10 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_95 CZ2_Lyso_126 1 1.375125e-03 1.390992e-06 ; 0.316833 3.398599e-01 9.973070e-01 5.466250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 986 CZ_Lyso_95 CZ3_Lyso_126 1 2.275639e-03 3.869004e-06 ; 0.345474 3.346166e-01 9.015938e-01 4.739000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 987 CZ_Lyso_95 CH2_Lyso_126 1 1.960772e-03 2.852716e-06 ; 0.336619 3.369270e-01 9.425813e-01 5.179000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 988 - CZ_Lyso_95 C_Lyso_152 1 0.000000e+00 5.243484e-06 ; 0.363052 -5.243484e-06 1.847500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1200 CZ_Lyso_95 O_Lyso_152 1 1.885457e-03 6.155465e-06 ; 0.385160 1.443818e-01 2.318593e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1201 CZ_Lyso_95 CA_Lyso_153 1 1.387544e-02 1.518376e-04 ; 0.471182 3.169962e-01 6.423298e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 1203 - CZ_Lyso_95 CB_Lyso_153 1 0.000000e+00 5.653669e-06 ; 0.365337 -5.653669e-06 3.990050e-04 3.455250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 742 1204 CZ_Lyso_95 C_Lyso_153 1 6.431008e-03 3.125507e-05 ; 0.411567 3.308093e-01 8.379024e-01 1.367250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1205 CZ_Lyso_95 O_Lyso_153 1 1.415269e-03 1.473153e-06 ; 0.318348 3.399149e-01 9.983644e-01 2.498000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1206 - CZ_Lyso_95 N_Lyso_154 1 0.000000e+00 2.243364e-06 ; 0.338253 -2.243364e-06 5.935750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 1207 CZ_Lyso_95 CA_Lyso_154 1 1.548720e-02 1.792919e-04 ; 0.475625 3.344451e-01 8.986231e-01 2.498250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 742 1208 CZ_Lyso_95 C_Lyso_154 1 5.609136e-03 2.345478e-05 ; 0.401380 3.353517e-01 9.144387e-01 2.499000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1216 CZ_Lyso_95 O_Lyso_154 1 2.217157e-03 3.694613e-06 ; 0.344320 3.326318e-01 8.678095e-01 2.500750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 742 1217 @@ -45173,8 +50472,23 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CZ_Lyso_95 N_Lyso_156 1 1.285682e-03 1.215597e-06 ; 0.313287 3.399520e-01 9.990772e-01 2.500500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 742 1225 CZ_Lyso_95 CA_Lyso_156 1 1.267154e-03 1.180646e-06 ; 0.312523 3.400000e-01 1.000000e+00 2.497250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 742 1226 CZ_Lyso_95 C_Lyso_156 1 6.349049e-03 3.854905e-05 ; 0.427121 2.614230e-01 2.204622e-01 1.550000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 742 1227 - NH1_Lyso_95 CD1_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 935 - NH1_Lyso_95 CD2_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 936 + NH1_Lyso_95 C_Lyso_95 1 0.000000e+00 6.740031e-07 ; 0.306000 -6.740031e-07 0.000000e+00 6.504212e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 745 + NH1_Lyso_95 N_Lyso_96 1 0.000000e+00 7.322295e-07 ; 0.308121 -7.322295e-07 0.000000e+00 6.330045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 747 + NH1_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.924901e-06 ; 0.361160 -4.924901e-06 0.000000e+00 9.480670e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 748 + NH1_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.146814e-06 ; 0.356021 -4.146814e-06 0.000000e+00 3.330235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 750 + NH1_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.074710e-06 ; 0.355501 -4.074710e-06 0.000000e+00 2.929162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 751 + NH1_Lyso_95 NE_Lyso_96 1 0.000000e+00 8.852296e-07 ; 0.313031 -8.852296e-07 0.000000e+00 1.551967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 752 + NH1_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.607270e-06 ; 0.328983 -1.607270e-06 0.000000e+00 2.215007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 753 + NH1_Lyso_95 C_Lyso_96 1 0.000000e+00 1.526596e-06 ; 0.327575 -1.526596e-06 0.000000e+00 1.560935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 756 + NH1_Lyso_95 O_Lyso_96 1 0.000000e+00 5.782376e-07 ; 0.302117 -5.782376e-07 0.000000e+00 5.502885e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 757 + NH1_Lyso_95 CA_Lyso_97 1 0.000000e+00 5.028013e-06 ; 0.361784 -5.028013e-06 0.000000e+00 1.335949e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 759 + NH1_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.903683e-06 ; 0.361030 -4.903683e-06 0.000000e+00 1.321527e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 760 + NH1_Lyso_95 O_Lyso_97 1 0.000000e+00 5.052793e-07 ; 0.298741 -5.052793e-07 0.000000e+00 2.035430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 762 + NH1_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.823268e-06 ; 0.366238 -5.823268e-06 0.000000e+00 7.586347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 764 + NH1_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.248186e-06 ; 0.348848 -3.248186e-06 0.000000e+00 4.808650e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 765 + NH1_Lyso_95 CA_Lyso_99 1 0.000000e+00 8.082898e-06 ; 0.376384 -8.082898e-06 0.000000e+00 2.234310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 769 + NH1_Lyso_95 CB_Lyso_99 1 0.000000e+00 3.106979e-06 ; 0.347559 -3.106979e-06 0.000000e+00 3.433592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 770 + NH1_Lyso_95 CD_Lyso_100 1 0.000000e+00 2.806430e-06 ; 0.344625 -2.806430e-06 0.000000e+00 1.676535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 778 NH1_Lyso_95 CA_Lyso_126 1 8.773342e-03 8.925199e-05 ; 0.465488 2.156017e-01 9.128657e-02 9.925000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 978 NH1_Lyso_95 CB_Lyso_126 1 3.172733e-03 7.511948e-06 ; 0.365079 3.350074e-01 9.084005e-01 2.500000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 979 NH1_Lyso_95 CG_Lyso_126 1 1.122133e-03 9.271396e-07 ; 0.306326 3.395342e-01 9.910763e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 980 @@ -45196,14 +50510,28 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH1_Lyso_95 N_Lyso_155 1 2.300556e-03 4.007349e-06 ; 0.346873 3.301781e-01 8.277872e-01 2.497250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 1218 NH1_Lyso_95 CA_Lyso_155 1 2.461828e-03 4.456494e-06 ; 0.349105 3.399867e-01 9.997450e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 1219 NH1_Lyso_95 CB_Lyso_155 1 1.015238e-02 1.008420e-04 ; 0.463638 2.555253e-01 1.968102e-01 1.806250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 743 1220 - NH1_Lyso_95 CG2_Lyso_155 1 0.000000e+00 3.186926e-06 ; 0.348295 -3.186926e-06 4.996825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 743 1222 NH1_Lyso_95 C_Lyso_155 1 8.643988e-04 5.494304e-07 ; 0.293224 3.399817e-01 9.996483e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 1223 NH1_Lyso_95 O_Lyso_155 1 8.058421e-04 4.793514e-07 ; 0.290002 3.386772e-01 9.748667e-01 2.500750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 743 1224 NH1_Lyso_95 N_Lyso_156 1 8.865970e-04 5.780659e-07 ; 0.294471 3.399501e-01 9.990407e-01 2.497750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 743 1225 NH1_Lyso_95 CA_Lyso_156 1 1.207423e-03 1.073530e-06 ; 0.310093 3.395040e-01 9.905013e-01 2.499500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 743 1226 NH1_Lyso_95 C_Lyso_156 1 4.369103e-03 1.937781e-05 ; 0.405339 2.462748e-01 1.647179e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 743 1227 - NH2_Lyso_95 CD1_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 935 - NH2_Lyso_95 CD2_Lyso_121 1 0.000000e+00 3.187102e-06 ; 0.348297 -3.187102e-06 4.994725e-04 2.695000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 936 + NH2_Lyso_95 C_Lyso_95 1 0.000000e+00 6.740031e-07 ; 0.306000 -6.740031e-07 0.000000e+00 6.504212e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 745 + NH2_Lyso_95 N_Lyso_96 1 0.000000e+00 7.322295e-07 ; 0.308121 -7.322295e-07 0.000000e+00 6.330045e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 747 + NH2_Lyso_95 CA_Lyso_96 1 0.000000e+00 4.924901e-06 ; 0.361160 -4.924901e-06 0.000000e+00 9.480670e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 748 + NH2_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.146814e-06 ; 0.356021 -4.146814e-06 0.000000e+00 3.330235e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 750 + NH2_Lyso_95 CD_Lyso_96 1 0.000000e+00 4.074710e-06 ; 0.355501 -4.074710e-06 0.000000e+00 2.929162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 751 + NH2_Lyso_95 NE_Lyso_96 1 0.000000e+00 8.852296e-07 ; 0.313031 -8.852296e-07 0.000000e+00 1.551967e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 752 + NH2_Lyso_95 CZ_Lyso_96 1 0.000000e+00 1.607270e-06 ; 0.328983 -1.607270e-06 0.000000e+00 2.215007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 753 + NH2_Lyso_95 C_Lyso_96 1 0.000000e+00 1.526596e-06 ; 0.327575 -1.526596e-06 0.000000e+00 1.560935e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 756 + NH2_Lyso_95 O_Lyso_96 1 0.000000e+00 5.782376e-07 ; 0.302117 -5.782376e-07 0.000000e+00 5.502885e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 757 + NH2_Lyso_95 CA_Lyso_97 1 0.000000e+00 5.028013e-06 ; 0.361784 -5.028013e-06 0.000000e+00 1.335949e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 759 + NH2_Lyso_95 CB_Lyso_97 1 0.000000e+00 4.903683e-06 ; 0.361030 -4.903683e-06 0.000000e+00 1.321527e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 760 + NH2_Lyso_95 O_Lyso_97 1 0.000000e+00 5.052793e-07 ; 0.298741 -5.052793e-07 0.000000e+00 2.035430e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 762 + NH2_Lyso_95 CA_Lyso_98 1 0.000000e+00 5.823268e-06 ; 0.366238 -5.823268e-06 0.000000e+00 7.586347e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 764 + NH2_Lyso_95 CB_Lyso_98 1 0.000000e+00 3.248186e-06 ; 0.348848 -3.248186e-06 0.000000e+00 4.808650e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 765 + NH2_Lyso_95 CA_Lyso_99 1 0.000000e+00 8.082898e-06 ; 0.376384 -8.082898e-06 0.000000e+00 2.234310e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 769 + NH2_Lyso_95 CB_Lyso_99 1 0.000000e+00 3.106979e-06 ; 0.347559 -3.106979e-06 0.000000e+00 3.433592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 770 + NH2_Lyso_95 CD_Lyso_100 1 0.000000e+00 2.806430e-06 ; 0.344625 -2.806430e-06 0.000000e+00 1.676535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 778 NH2_Lyso_95 CA_Lyso_126 1 8.773342e-03 8.925199e-05 ; 0.465488 2.156017e-01 9.128657e-02 9.925000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 978 NH2_Lyso_95 CB_Lyso_126 1 3.172733e-03 7.511948e-06 ; 0.365079 3.350074e-01 9.084005e-01 2.500000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 744 979 NH2_Lyso_95 CG_Lyso_126 1 1.122133e-03 9.271396e-07 ; 0.306326 3.395342e-01 9.910763e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 980 @@ -45225,7 +50553,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_95 N_Lyso_155 1 2.300556e-03 4.007349e-06 ; 0.346873 3.301781e-01 8.277872e-01 2.497250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 1218 NH2_Lyso_95 CA_Lyso_155 1 2.461828e-03 4.456494e-06 ; 0.349105 3.399867e-01 9.997450e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 1219 NH2_Lyso_95 CB_Lyso_155 1 1.015238e-02 1.008420e-04 ; 0.463638 2.555253e-01 1.968102e-01 1.806250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 744 1220 - NH2_Lyso_95 CG2_Lyso_155 1 0.000000e+00 3.186926e-06 ; 0.348295 -3.186926e-06 4.996825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 744 1222 NH2_Lyso_95 C_Lyso_155 1 8.643988e-04 5.494304e-07 ; 0.293224 3.399817e-01 9.996483e-01 2.497000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 1223 NH2_Lyso_95 O_Lyso_155 1 8.058421e-04 4.793514e-07 ; 0.290002 3.386772e-01 9.748667e-01 2.500750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 744 1224 NH2_Lyso_95 N_Lyso_156 1 8.865970e-04 5.780659e-07 ; 0.294471 3.399501e-01 9.990407e-01 2.497750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 744 1225 @@ -45233,11 +50560,16 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 NH2_Lyso_95 C_Lyso_156 1 4.369103e-03 1.937781e-05 ; 0.405339 2.462748e-01 1.647179e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 744 1227 C_Lyso_95 CG_Lyso_96 1 0.000000e+00 2.878768e-05 ; 0.418409 -2.878768e-05 9.999945e-01 9.995918e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 745 750 C_Lyso_95 CD_Lyso_96 1 0.000000e+00 7.360837e-06 ; 0.373460 -7.360837e-06 1.818070e-03 4.099044e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 745 751 + C_Lyso_95 NE_Lyso_96 1 0.000000e+00 7.741971e-07 ; 0.309555 -7.741971e-07 0.000000e+00 1.893371e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 752 + C_Lyso_95 CZ_Lyso_96 1 0.000000e+00 3.078703e-06 ; 0.347294 -3.078703e-06 0.000000e+00 4.826415e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 745 753 + C_Lyso_95 NH1_Lyso_96 1 0.000000e+00 6.635976e-07 ; 0.305604 -6.635976e-07 0.000000e+00 6.526013e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 754 + C_Lyso_95 NH2_Lyso_96 1 0.000000e+00 6.635976e-07 ; 0.305604 -6.635976e-07 0.000000e+00 6.526013e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 755 C_Lyso_95 O_Lyso_96 1 0.000000e+00 3.843834e-06 ; 0.353778 -3.843834e-06 1.000000e+00 9.017533e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 745 757 C_Lyso_95 N_Lyso_97 1 0.000000e+00 1.268661e-06 ; 0.322561 -1.268661e-06 9.999822e-01 9.448633e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 758 C_Lyso_95 CA_Lyso_97 1 0.000000e+00 4.592278e-06 ; 0.359062 -4.592278e-06 1.000000e+00 7.548995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 759 C_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.083429e-05 ; 0.385686 -1.083429e-05 2.900933e-01 1.589959e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 760 C_Lyso_95 C_Lyso_97 1 3.457430e-03 1.568549e-05 ; 0.406872 1.905236e-01 9.912235e-01 2.534961e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 745 761 + C_Lyso_95 O_Lyso_97 1 0.000000e+00 4.537437e-07 ; 0.296074 -4.537437e-07 0.000000e+00 2.271623e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 745 762 C_Lyso_95 N_Lyso_98 1 1.560484e-03 2.403107e-06 ; 0.339823 2.533294e-01 1.000000e+00 7.637180e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 763 C_Lyso_95 CA_Lyso_98 1 3.815966e-03 1.518079e-05 ; 0.398060 2.398031e-01 9.999700e-01 9.907395e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 764 C_Lyso_95 CB_Lyso_98 1 2.739604e-03 7.423901e-06 ; 0.373385 2.527455e-01 1.000000e+00 7.723477e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 765 @@ -45245,16 +50577,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_95 N_Lyso_99 1 3.355960e-03 8.292312e-06 ; 0.367685 3.395454e-01 9.912906e-01 1.106000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 745 768 C_Lyso_95 CA_Lyso_99 1 1.190760e-02 1.045481e-04 ; 0.454202 3.390570e-01 9.820176e-01 3.227550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 769 C_Lyso_95 CB_Lyso_99 1 6.872451e-03 3.502000e-05 ; 0.414827 3.371686e-01 9.469737e-01 7.423025e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 770 - C_Lyso_95 CG2_Lyso_152 1 0.000000e+00 4.782599e-06 ; 0.360279 -4.782599e-06 1.332512e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 745 1199 C_Lyso_95 CA_Lyso_153 1 1.200375e-02 1.664586e-04 ; 0.490153 2.164051e-01 9.270881e-02 1.423000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 745 1203 O_Lyso_95 O_Lyso_95 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 746 O_Lyso_95 CB_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999976e-01 9.999430e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 749 O_Lyso_95 CG_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.259869e-01 6.285231e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 750 + O_Lyso_95 CD_Lyso_96 1 0.000000e+00 3.776237e-06 ; 0.353255 -3.776237e-06 0.000000e+00 1.523834e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 746 751 + O_Lyso_95 NE_Lyso_96 1 0.000000e+00 7.508884e-07 ; 0.308767 -7.508884e-07 0.000000e+00 1.901861e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 752 + O_Lyso_95 CZ_Lyso_96 1 0.000000e+00 6.447466e-07 ; 0.304871 -6.447466e-07 0.000000e+00 8.366540e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 753 + O_Lyso_95 NH1_Lyso_96 1 0.000000e+00 5.298305e-07 ; 0.299924 -5.298305e-07 0.000000e+00 2.844505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 754 + O_Lyso_95 NH2_Lyso_96 1 0.000000e+00 5.298305e-07 ; 0.299924 -5.298305e-07 0.000000e+00 2.844505e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 755 O_Lyso_95 C_Lyso_96 1 0.000000e+00 5.469913e-07 ; 0.300722 -5.469913e-07 9.999802e-01 9.799580e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 756 O_Lyso_95 O_Lyso_96 1 0.000000e+00 2.470054e-06 ; 0.340977 -2.470054e-06 1.000000e+00 8.643312e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 757 O_Lyso_95 N_Lyso_97 1 0.000000e+00 3.068414e-06 ; 0.347197 -3.068414e-06 9.996826e-01 6.085748e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 758 O_Lyso_95 CA_Lyso_97 1 0.000000e+00 6.163985e-06 ; 0.367978 -6.163985e-06 9.987266e-01 4.669567e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 759 - O_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.880472e-06 ; 0.333316 -1.880472e-06 5.121575e-04 1.711998e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 760 + O_Lyso_95 CB_Lyso_97 1 0.000000e+00 1.642688e-06 ; 0.329582 -1.642688e-06 5.121575e-04 1.711998e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 760 O_Lyso_95 C_Lyso_97 1 1.950099e-03 4.551246e-06 ; 0.364205 2.088926e-01 9.132610e-01 1.640155e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 761 O_Lyso_95 O_Lyso_97 1 2.304598e-03 1.522648e-05 ; 0.433179 8.720287e-02 3.406872e-01 6.362150e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 762 O_Lyso_95 N_Lyso_98 1 5.576436e-04 3.157237e-07 ; 0.287624 2.462330e-01 9.993452e-01 8.748903e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 763 @@ -45265,7 +50601,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 N_Lyso_99 1 4.308595e-04 1.365004e-07 ; 0.261096 3.399989e-01 9.999790e-01 3.905200e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 746 768 O_Lyso_95 CA_Lyso_99 1 2.448875e-03 4.410357e-06 ; 0.348806 3.399380e-01 9.988072e-01 7.942250e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 769 O_Lyso_95 CB_Lyso_99 1 1.310408e-03 1.263120e-06 ; 0.314297 3.398665e-01 9.974350e-01 1.233975e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 770 - O_Lyso_95 C_Lyso_99 1 0.000000e+00 1.537170e-06 ; 0.327763 -1.537170e-06 5.227500e-06 2.130500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 746 771 O_Lyso_95 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 772 O_Lyso_95 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 780 O_Lyso_95 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 785 @@ -45293,8 +50628,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 911 O_Lyso_95 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 922 O_Lyso_95 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 930 - O_Lyso_95 CD1_Lyso_121 1 0.000000e+00 2.159819e-06 ; 0.337185 -2.159819e-06 8.310500e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 935 - O_Lyso_95 CD2_Lyso_121 1 0.000000e+00 2.159819e-06 ; 0.337185 -2.159819e-06 8.310500e-05 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 936 O_Lyso_95 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 938 O_Lyso_95 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 944 O_Lyso_95 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 947 @@ -45336,7 +50669,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1179 O_Lyso_95 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1187 O_Lyso_95 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1194 - O_Lyso_95 O_Lyso_152 1 0.000000e+00 3.746181e-06 ; 0.353020 -3.746181e-06 2.830775e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 746 1201 + O_Lyso_95 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1201 O_Lyso_95 CA_Lyso_153 1 4.448970e-03 3.588661e-05 ; 0.447829 1.378880e-01 2.046236e-02 1.727500e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 746 1203 O_Lyso_95 CB_Lyso_153 1 1.213806e-03 5.240666e-06 ; 0.403527 7.028334e-02 5.571670e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 746 1204 O_Lyso_95 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 746 1206 @@ -45353,10 +50686,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_95 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 746 1283 O_Lyso_95 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 746 1284 N_Lyso_96 CD_Lyso_96 1 0.000000e+00 3.162782e-05 ; 0.421702 -3.162782e-05 9.992747e-01 9.409569e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 747 751 - N_Lyso_96 NE_Lyso_96 1 0.000000e+00 1.035263e-06 ; 0.317142 -1.035263e-06 4.670600e-04 6.434931e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 752 + N_Lyso_96 NE_Lyso_96 1 0.000000e+00 8.845458e-07 ; 0.313011 -8.845458e-07 4.670600e-04 6.434931e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 752 + N_Lyso_96 CZ_Lyso_96 1 0.000000e+00 1.804538e-06 ; 0.332173 -1.804538e-06 0.000000e+00 5.212310e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 747 753 N_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.417586e-06 ; 0.357903 -4.417586e-06 9.999715e-01 9.999487e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 747 759 N_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.401950e-06 ; 0.357797 -4.401950e-06 2.737908e-01 1.778443e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 760 N_Lyso_96 C_Lyso_97 1 2.399467e-03 1.205594e-05 ; 0.413855 1.193902e-01 3.831036e-01 3.851021e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 747 761 + N_Lyso_96 O_Lyso_97 1 0.000000e+00 2.312204e-07 ; 0.279900 -2.312204e-07 0.000000e+00 1.868386e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 747 762 N_Lyso_96 N_Lyso_98 1 3.052135e-03 9.783852e-06 ; 0.383988 2.380332e-01 7.374129e-01 7.559167e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 747 763 N_Lyso_96 CA_Lyso_98 1 1.075215e-02 1.099579e-04 ; 0.465895 2.628478e-01 7.470116e-01 4.750237e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 747 764 N_Lyso_96 CB_Lyso_98 1 3.459681e-03 2.449045e-05 ; 0.438188 1.221843e-01 2.743312e-02 2.613272e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 765 @@ -45365,8 +50700,8 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_96 CB_Lyso_99 1 7.117895e-03 4.364459e-05 ; 0.427822 2.902102e-01 3.836259e-01 3.564350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 747 770 CA_Lyso_96 NE_Lyso_96 1 0.000000e+00 8.741248e-05 ; 0.458984 -8.741248e-05 9.998870e-01 9.994877e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 752 CA_Lyso_96 CZ_Lyso_96 1 0.000000e+00 9.141954e-05 ; 0.460702 -9.141954e-05 3.327327e-02 5.279471e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 753 - CA_Lyso_96 NH1_Lyso_96 1 0.000000e+00 6.275655e-05 ; 0.446483 -6.275655e-05 1.404133e-02 1.402496e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 754 - CA_Lyso_96 NH2_Lyso_96 1 0.000000e+00 6.275655e-05 ; 0.446483 -6.275655e-05 1.404133e-02 1.402496e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 755 + CA_Lyso_96 NH1_Lyso_96 1 0.000000e+00 3.535092e-06 ; 0.351318 -3.535092e-06 0.000000e+00 1.931753e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 754 + CA_Lyso_96 NH2_Lyso_96 1 0.000000e+00 3.535092e-06 ; 0.351318 -3.535092e-06 0.000000e+00 1.931753e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 755 CA_Lyso_96 CB_Lyso_97 1 0.000000e+00 4.223565e-05 ; 0.431990 -4.223565e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 760 CA_Lyso_96 C_Lyso_97 1 0.000000e+00 8.824766e-06 ; 0.379148 -8.824766e-06 9.999853e-01 9.999979e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 761 CA_Lyso_96 O_Lyso_97 1 0.000000e+00 4.692411e-05 ; 0.435796 -4.692411e-05 1.338374e-01 6.832582e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 748 762 @@ -45374,6 +50709,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.343214e-05 ; 0.411293 -2.343214e-05 9.999887e-01 4.298753e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 764 CA_Lyso_96 CB_Lyso_98 1 7.301966e-03 1.335381e-04 ; 0.513288 9.981930e-02 7.623881e-01 1.116835e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 765 CA_Lyso_96 C_Lyso_98 1 1.001360e-02 1.255443e-04 ; 0.481986 1.996750e-01 9.250658e-01 1.983783e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 748 766 + CA_Lyso_96 O_Lyso_98 1 0.000000e+00 2.332519e-06 ; 0.339353 -2.332519e-06 0.000000e+00 2.496180e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 748 767 CA_Lyso_96 N_Lyso_99 1 4.381901e-03 1.754534e-05 ; 0.398489 2.735919e-01 1.000000e+00 5.171305e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 748 768 CA_Lyso_96 CA_Lyso_99 1 6.935166e-03 5.578089e-05 ; 0.447615 2.155601e-01 1.000000e+00 1.579685e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 769 CA_Lyso_96 CB_Lyso_99 1 2.927957e-03 9.666749e-06 ; 0.385880 2.217119e-01 9.999990e-01 1.403328e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 770 @@ -45382,7 +50718,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_96 CA_Lyso_100 1 3.757537e-02 1.051166e-03 ; 0.550970 3.357958e-01 9.222852e-01 2.001000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 774 CA_Lyso_96 CB_Lyso_100 1 2.793761e-02 5.746476e-04 ; 0.523442 3.395603e-01 9.915741e-01 8.576075e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 748 775 CA_Lyso_96 CG1_Lyso_100 1 1.511609e-02 1.730109e-04 ; 0.474722 3.301759e-01 9.927294e-01 1.728065e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 748 776 - CA_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.506613e-05 ; 0.413610 -2.506613e-05 9.991825e-04 8.765825e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 777 CA_Lyso_96 CD_Lyso_100 1 9.209881e-03 7.516268e-05 ; 0.448702 2.821278e-01 5.637762e-01 2.473847e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 748 778 CB_Lyso_96 CZ_Lyso_96 1 0.000000e+00 2.231614e-05 ; 0.409624 -2.231614e-05 9.998890e-01 9.994455e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 753 CB_Lyso_96 NH1_Lyso_96 1 0.000000e+00 2.324172e-06 ; 0.339252 -2.324172e-06 7.970238e-02 6.591602e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 754 @@ -45390,6 +50725,13 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_96 CA_Lyso_97 1 0.000000e+00 2.702024e-05 ; 0.416205 -2.702024e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 759 CB_Lyso_96 CB_Lyso_97 1 0.000000e+00 1.821430e-05 ; 0.402749 -1.821430e-05 8.507006e-01 3.524223e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 760 CB_Lyso_96 C_Lyso_97 1 0.000000e+00 8.112565e-05 ; 0.456138 -8.112565e-05 4.374734e-02 5.512160e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 761 + CB_Lyso_96 O_Lyso_97 1 0.000000e+00 1.976058e-06 ; 0.334696 -1.976058e-06 0.000000e+00 2.470795e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 749 762 + CB_Lyso_96 N_Lyso_98 1 0.000000e+00 3.247409e-06 ; 0.348841 -3.247409e-06 0.000000e+00 1.175118e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 763 + CB_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.707514e-05 ; 0.416276 -2.707514e-05 0.000000e+00 1.427769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 764 + CB_Lyso_96 CB_Lyso_98 1 0.000000e+00 9.337984e-06 ; 0.380938 -9.337984e-06 0.000000e+00 7.043652e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 765 + CB_Lyso_96 C_Lyso_98 1 0.000000e+00 3.354787e-06 ; 0.349788 -3.354787e-06 0.000000e+00 1.893955e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 749 766 + CB_Lyso_96 O_Lyso_98 1 0.000000e+00 2.515500e-06 ; 0.341496 -2.515500e-06 0.000000e+00 2.552964e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 749 767 + CB_Lyso_96 N_Lyso_99 1 0.000000e+00 4.266117e-06 ; 0.356864 -4.266117e-06 0.000000e+00 4.118017e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 749 768 CB_Lyso_96 CA_Lyso_99 1 9.538555e-03 2.227447e-04 ; 0.534631 1.021169e-01 1.114029e-01 1.561378e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 769 CB_Lyso_96 CB_Lyso_99 1 8.377858e-03 9.810582e-05 ; 0.476534 1.788592e-01 4.495661e-01 1.439038e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 749 770 CB_Lyso_96 CB_Lyso_100 1 2.174081e-02 5.060700e-04 ; 0.534346 2.334967e-01 1.288116e-01 1.179487e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 749 775 @@ -45400,23 +50742,105 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG_Lyso_96 O_Lyso_96 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.979174e-01 9.692707e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 757 CG_Lyso_96 N_Lyso_97 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.998096e-01 9.896845e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 758 CG_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.018371e-04 ; 0.521200 -4.018371e-04 5.758475e-01 8.095487e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 759 - CG_Lyso_96 CA_Lyso_99 1 0.000000e+00 2.524940e-05 ; 0.413861 -2.524940e-05 2.740500e-04 1.225492e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 769 + CG_Lyso_96 CB_Lyso_97 1 0.000000e+00 9.810936e-06 ; 0.382510 -9.810936e-06 0.000000e+00 1.206536e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 760 + CG_Lyso_96 C_Lyso_97 1 0.000000e+00 6.368519e-06 ; 0.368980 -6.368519e-06 0.000000e+00 2.614389e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 750 761 + CG_Lyso_96 O_Lyso_97 1 0.000000e+00 4.052405e-06 ; 0.355339 -4.052405e-06 0.000000e+00 1.802468e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 762 + CG_Lyso_96 N_Lyso_98 1 0.000000e+00 4.115649e-06 ; 0.355798 -4.115649e-06 0.000000e+00 6.503782e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 763 + CG_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.963793e-05 ; 0.419425 -2.963793e-05 0.000000e+00 1.202053e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 764 + CG_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.342776e-05 ; 0.392645 -1.342776e-05 0.000000e+00 6.354191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 765 + CG_Lyso_96 C_Lyso_98 1 0.000000e+00 3.411279e-06 ; 0.350276 -3.411279e-06 0.000000e+00 1.419085e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 750 766 + CG_Lyso_96 O_Lyso_98 1 0.000000e+00 4.204997e-06 ; 0.356435 -4.204997e-06 0.000000e+00 1.794698e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 750 767 + CG_Lyso_96 N_Lyso_99 1 0.000000e+00 4.102199e-06 ; 0.355701 -4.102199e-06 0.000000e+00 3.076030e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 750 768 + CG_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.717890e-05 ; 0.400789 -1.717890e-05 2.740500e-04 1.225492e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 769 CG_Lyso_96 CB_Lyso_99 1 5.503969e-03 7.003486e-05 ; 0.483177 1.081379e-01 9.834157e-02 1.227530e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 770 - CG_Lyso_96 CA_Lyso_100 1 0.000000e+00 4.800487e-05 ; 0.436624 -4.800487e-05 5.158750e-05 4.831900e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 774 - CG_Lyso_96 CB_Lyso_100 1 0.000000e+00 3.356831e-05 ; 0.423800 -3.356831e-05 1.004422e-03 1.369412e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 750 775 CG_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.232607e-04 ; 0.472319 -1.232607e-04 7.754220e-03 2.517820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 750 776 CG_Lyso_96 CD_Lyso_100 1 5.722021e-03 5.501295e-05 ; 0.461126 1.487901e-01 6.321777e-02 3.609147e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 750 778 CD_Lyso_96 C_Lyso_96 1 0.000000e+00 6.634548e-05 ; 0.448557 -6.634548e-05 9.976941e-01 9.944482e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 756 - CD_Lyso_96 O_Lyso_96 1 0.000000e+00 3.285929e-06 ; 0.349184 -3.285929e-06 1.418645e-03 2.953843e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 757 + CD_Lyso_96 O_Lyso_96 1 0.000000e+00 3.281137e-06 ; 0.349142 -3.281137e-06 1.418645e-03 2.953843e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 757 CD_Lyso_96 N_Lyso_97 1 0.000000e+00 5.087497e-06 ; 0.362139 -5.087497e-06 1.762795e-03 3.343842e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 751 758 - CD_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.328638e-05 ; 0.423502 -3.328638e-05 7.037575e-04 2.878458e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 759 - CD_Lyso_96 CG1_Lyso_100 1 0.000000e+00 2.040618e-05 ; 0.406581 -2.040618e-05 5.053550e-04 4.147367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 751 776 + CD_Lyso_96 CA_Lyso_97 1 0.000000e+00 2.980193e-05 ; 0.419618 -2.980193e-05 7.037575e-04 2.878458e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 759 + CD_Lyso_96 CB_Lyso_97 1 0.000000e+00 5.994812e-06 ; 0.367126 -5.994812e-06 0.000000e+00 2.154122e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 760 + CD_Lyso_96 C_Lyso_97 1 0.000000e+00 3.969678e-06 ; 0.354729 -3.969678e-06 0.000000e+00 4.175397e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 761 + CD_Lyso_96 O_Lyso_97 1 0.000000e+00 2.211377e-06 ; 0.337848 -2.211377e-06 0.000000e+00 6.286117e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 762 + CD_Lyso_96 N_Lyso_98 1 0.000000e+00 1.702425e-06 ; 0.330564 -1.702425e-06 0.000000e+00 1.365169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 751 763 + CD_Lyso_96 CA_Lyso_98 1 0.000000e+00 2.182176e-05 ; 0.408860 -2.182176e-05 0.000000e+00 5.020144e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 764 + CD_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.122625e-05 ; 0.386829 -1.122625e-05 0.000000e+00 4.376583e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 765 + CD_Lyso_96 C_Lyso_98 1 0.000000e+00 2.353672e-06 ; 0.339609 -2.353672e-06 0.000000e+00 6.575928e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 751 766 + CD_Lyso_96 O_Lyso_98 1 0.000000e+00 2.915830e-06 ; 0.345725 -2.915830e-06 0.000000e+00 1.225610e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 751 767 + CD_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.786497e-05 ; 0.402099 -1.786497e-05 0.000000e+00 1.213491e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 769 + CD_Lyso_96 CB_Lyso_99 1 0.000000e+00 1.343218e-05 ; 0.392656 -1.343218e-05 0.000000e+00 1.227874e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 770 + CD_Lyso_96 CB_Lyso_100 1 0.000000e+00 3.446877e-05 ; 0.424736 -3.446877e-05 0.000000e+00 2.487513e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 751 775 + CD_Lyso_96 CG1_Lyso_100 1 0.000000e+00 1.793370e-05 ; 0.402228 -1.793370e-05 5.053550e-04 4.147367e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 751 776 + CD_Lyso_96 CG2_Lyso_100 1 0.000000e+00 1.234155e-05 ; 0.389895 -1.234155e-05 0.000000e+00 2.297800e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 777 CD_Lyso_96 CD_Lyso_100 1 0.000000e+00 1.380065e-04 ; 0.476788 -1.380065e-04 1.037062e-02 5.526605e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 751 778 + NE_Lyso_96 C_Lyso_96 1 0.000000e+00 1.148053e-06 ; 0.319887 -1.148053e-06 0.000000e+00 9.728560e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 756 + NE_Lyso_96 O_Lyso_96 1 0.000000e+00 3.864059e-07 ; 0.292137 -3.864059e-07 0.000000e+00 2.150458e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 757 + NE_Lyso_96 N_Lyso_97 1 0.000000e+00 5.229634e-07 ; 0.299598 -5.229634e-07 0.000000e+00 1.776519e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 752 758 + NE_Lyso_96 CA_Lyso_97 1 0.000000e+00 3.649374e-06 ; 0.352250 -3.649374e-06 0.000000e+00 1.718430e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 759 + NE_Lyso_96 CB_Lyso_97 1 0.000000e+00 3.004945e-06 ; 0.346593 -3.004945e-06 0.000000e+00 2.691857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 760 + NE_Lyso_96 C_Lyso_97 1 0.000000e+00 1.747481e-06 ; 0.331284 -1.747481e-06 0.000000e+00 4.069430e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 761 + NE_Lyso_96 O_Lyso_97 1 0.000000e+00 3.567270e-07 ; 0.290198 -3.567270e-07 0.000000e+00 1.557369e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 762 + NE_Lyso_96 N_Lyso_98 1 0.000000e+00 8.792123e-07 ; 0.312854 -8.792123e-07 0.000000e+00 1.483710e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 752 763 + NE_Lyso_96 CA_Lyso_98 1 0.000000e+00 3.741830e-06 ; 0.352986 -3.741830e-06 0.000000e+00 1.290724e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 764 + NE_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.695611e-06 ; 0.352620 -3.695611e-06 0.000000e+00 1.892594e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 765 + NE_Lyso_96 C_Lyso_98 1 0.000000e+00 1.511570e-06 ; 0.327305 -1.511570e-06 0.000000e+00 1.462432e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 752 766 + NE_Lyso_96 O_Lyso_98 1 0.000000e+00 5.607104e-07 ; 0.301343 -5.607104e-07 0.000000e+00 4.333357e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 752 767 + NE_Lyso_96 CA_Lyso_99 1 0.000000e+00 8.543446e-06 ; 0.378126 -8.543446e-06 0.000000e+00 3.325787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 752 769 + NE_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.270532e-06 ; 0.349048 -3.270532e-06 0.000000e+00 5.071905e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 770 + NE_Lyso_96 CD_Lyso_100 1 0.000000e+00 2.896913e-06 ; 0.345537 -2.896913e-06 0.000000e+00 2.080380e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 752 778 + CZ_Lyso_96 C_Lyso_96 1 0.000000e+00 9.823469e-07 ; 0.315759 -9.823469e-07 0.000000e+00 9.350278e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 756 + CZ_Lyso_96 O_Lyso_96 1 0.000000e+00 9.942635e-07 ; 0.316076 -9.942635e-07 0.000000e+00 5.414297e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 757 + CZ_Lyso_96 N_Lyso_97 1 0.000000e+00 1.808522e-06 ; 0.332234 -1.808522e-06 0.000000e+00 5.303170e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 753 758 + CZ_Lyso_96 CA_Lyso_97 1 0.000000e+00 5.330140e-06 ; 0.363548 -5.330140e-06 0.000000e+00 9.753992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 759 + CZ_Lyso_96 CB_Lyso_97 1 0.000000e+00 5.332516e-06 ; 0.363561 -5.332516e-06 0.000000e+00 3.335810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 760 + CZ_Lyso_96 C_Lyso_97 1 0.000000e+00 2.967847e-06 ; 0.346234 -2.967847e-06 0.000000e+00 3.650985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 761 + CZ_Lyso_96 O_Lyso_97 1 0.000000e+00 9.161707e-07 ; 0.313929 -9.161707e-07 0.000000e+00 1.121997e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 762 + CZ_Lyso_96 CA_Lyso_98 1 0.000000e+00 6.316068e-06 ; 0.368726 -6.316068e-06 0.000000e+00 1.370623e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 764 + CZ_Lyso_96 CB_Lyso_98 1 0.000000e+00 4.928357e-06 ; 0.361181 -4.928357e-06 0.000000e+00 1.958172e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 765 + CZ_Lyso_96 C_Lyso_98 1 0.000000e+00 2.624840e-06 ; 0.342709 -2.624840e-06 0.000000e+00 1.539410e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 753 766 + CZ_Lyso_96 O_Lyso_98 1 0.000000e+00 9.491544e-07 ; 0.314856 -9.491544e-07 0.000000e+00 3.789202e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 753 767 + CZ_Lyso_96 CA_Lyso_99 1 0.000000e+00 1.572417e-05 ; 0.397845 -1.572417e-05 0.000000e+00 5.500288e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 769 + CZ_Lyso_96 CB_Lyso_99 1 0.000000e+00 2.822452e-06 ; 0.344788 -2.822452e-06 0.000000e+00 6.317942e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 770 + CZ_Lyso_96 CB_Lyso_100 1 0.000000e+00 1.353440e-05 ; 0.392904 -1.353440e-05 0.000000e+00 1.835170e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 753 775 + CZ_Lyso_96 CG1_Lyso_100 1 0.000000e+00 6.898567e-06 ; 0.371447 -6.898567e-06 0.000000e+00 2.581713e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 753 776 + CZ_Lyso_96 CG2_Lyso_100 1 0.000000e+00 4.882244e-06 ; 0.360898 -4.882244e-06 0.000000e+00 1.788525e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 777 + CZ_Lyso_96 CD_Lyso_100 1 0.000000e+00 5.561319e-06 ; 0.364836 -5.561319e-06 0.000000e+00 4.578875e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 753 778 + NH1_Lyso_96 C_Lyso_96 1 0.000000e+00 6.218406e-07 ; 0.303953 -6.218406e-07 0.000000e+00 7.051692e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 754 756 + NH1_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.684001e-06 ; 0.359654 -4.684001e-06 0.000000e+00 1.068145e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 759 + NH1_Lyso_96 CB_Lyso_97 1 0.000000e+00 2.884883e-06 ; 0.345417 -2.884883e-06 0.000000e+00 2.021535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 760 + NH1_Lyso_96 C_Lyso_97 1 0.000000e+00 1.546911e-06 ; 0.327936 -1.546911e-06 0.000000e+00 1.704742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 754 761 + NH1_Lyso_96 O_Lyso_97 1 0.000000e+00 7.362699e-07 ; 0.308262 -7.362699e-07 0.000000e+00 6.047500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 754 762 + NH1_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.998899e-06 ; 0.361609 -4.998899e-06 0.000000e+00 1.267436e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 764 + NH1_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.197197e-06 ; 0.348389 -3.197197e-06 0.000000e+00 1.144705e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 765 + NH1_Lyso_96 O_Lyso_98 1 0.000000e+00 5.149030e-07 ; 0.299211 -5.149030e-07 0.000000e+00 2.320765e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 754 767 + NH1_Lyso_96 CA_Lyso_99 1 0.000000e+00 5.406521e-06 ; 0.363979 -5.406521e-06 0.000000e+00 7.186700e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 769 + NH1_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.227583e-06 ; 0.348663 -3.227583e-06 0.000000e+00 4.578057e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 770 + NH1_Lyso_96 CB_Lyso_100 1 0.000000e+00 8.011876e-06 ; 0.376107 -8.011876e-06 0.000000e+00 2.101372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 754 775 + NH1_Lyso_96 CG1_Lyso_100 1 0.000000e+00 4.073503e-06 ; 0.355493 -4.073503e-06 0.000000e+00 2.922873e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 754 776 + NH1_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.858111e-06 ; 0.345149 -2.858111e-06 0.000000e+00 1.896480e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 777 + NH1_Lyso_96 CD_Lyso_100 1 0.000000e+00 3.226735e-06 ; 0.348656 -3.226735e-06 0.000000e+00 4.568807e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 754 778 + NH1_Lyso_96 ND2_Lyso_101 1 0.000000e+00 1.523504e-06 ; 0.327519 -1.523504e-06 0.000000e+00 1.544880e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 754 786 + NH2_Lyso_96 C_Lyso_96 1 0.000000e+00 6.218406e-07 ; 0.303953 -6.218406e-07 0.000000e+00 7.051692e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 755 756 + NH2_Lyso_96 CA_Lyso_97 1 0.000000e+00 4.684001e-06 ; 0.359654 -4.684001e-06 0.000000e+00 1.068145e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 759 + NH2_Lyso_96 CB_Lyso_97 1 0.000000e+00 2.884883e-06 ; 0.345417 -2.884883e-06 0.000000e+00 2.021535e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 760 + NH2_Lyso_96 C_Lyso_97 1 0.000000e+00 1.546911e-06 ; 0.327936 -1.546911e-06 0.000000e+00 1.704742e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 755 761 + NH2_Lyso_96 O_Lyso_97 1 0.000000e+00 7.362699e-07 ; 0.308262 -7.362699e-07 0.000000e+00 6.047500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 755 762 + NH2_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.998899e-06 ; 0.361609 -4.998899e-06 0.000000e+00 1.267436e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 764 + NH2_Lyso_96 CB_Lyso_98 1 0.000000e+00 3.197197e-06 ; 0.348389 -3.197197e-06 0.000000e+00 1.144705e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 765 + NH2_Lyso_96 O_Lyso_98 1 0.000000e+00 5.149030e-07 ; 0.299211 -5.149030e-07 0.000000e+00 2.320765e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 755 767 + NH2_Lyso_96 CA_Lyso_99 1 0.000000e+00 5.406521e-06 ; 0.363979 -5.406521e-06 0.000000e+00 7.186700e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 769 + NH2_Lyso_96 CB_Lyso_99 1 0.000000e+00 3.227583e-06 ; 0.348663 -3.227583e-06 0.000000e+00 4.578057e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 770 + NH2_Lyso_96 CB_Lyso_100 1 0.000000e+00 8.011876e-06 ; 0.376107 -8.011876e-06 0.000000e+00 2.101372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 755 775 + NH2_Lyso_96 CG1_Lyso_100 1 0.000000e+00 4.073503e-06 ; 0.355493 -4.073503e-06 0.000000e+00 2.922873e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 755 776 + NH2_Lyso_96 CG2_Lyso_100 1 0.000000e+00 2.858111e-06 ; 0.345149 -2.858111e-06 0.000000e+00 1.896480e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 777 + NH2_Lyso_96 CD_Lyso_100 1 0.000000e+00 3.226735e-06 ; 0.348656 -3.226735e-06 0.000000e+00 4.568807e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 755 778 + NH2_Lyso_96 ND2_Lyso_101 1 0.000000e+00 1.523504e-06 ; 0.327519 -1.523504e-06 0.000000e+00 1.544880e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 755 786 C_Lyso_96 O_Lyso_97 1 0.000000e+00 5.198256e-06 ; 0.362790 -5.198256e-06 1.000000e+00 8.697776e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 756 762 C_Lyso_96 N_Lyso_98 1 0.000000e+00 1.271548e-06 ; 0.322622 -1.271548e-06 1.000000e+00 9.219640e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 756 763 C_Lyso_96 CA_Lyso_98 1 0.000000e+00 4.214745e-06 ; 0.356504 -4.214745e-06 9.999813e-01 7.486514e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 756 764 C_Lyso_96 CB_Lyso_98 1 0.000000e+00 1.046390e-05 ; 0.384569 -1.046390e-05 4.581436e-01 1.596742e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 756 765 C_Lyso_96 C_Lyso_98 1 3.070329e-03 1.309868e-05 ; 0.402724 1.799212e-01 9.983473e-01 3.131018e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 756 766 + C_Lyso_96 O_Lyso_98 1 0.000000e+00 4.845038e-07 ; 0.297697 -4.845038e-07 0.000000e+00 2.489301e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 756 767 C_Lyso_96 N_Lyso_99 1 1.432879e-03 2.046091e-06 ; 0.335572 2.508616e-01 1.000000e+00 8.008605e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 756 768 C_Lyso_96 CA_Lyso_99 1 3.743715e-03 1.488696e-05 ; 0.398031 2.353637e-01 1.000000e+00 1.079125e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 756 769 C_Lyso_96 CB_Lyso_99 1 2.891203e-03 8.514304e-06 ; 0.378598 2.454415e-01 9.999612e-01 8.888643e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 756 770 @@ -45446,7 +50870,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_96 CG1_Lyso_100 1 9.563221e-04 6.726011e-07 ; 0.298212 3.399310e-01 9.986733e-01 1.176512e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 757 776 O_Lyso_96 CG2_Lyso_100 1 1.116510e-03 1.743801e-06 ; 0.340622 1.787180e-01 4.489219e-02 5.242500e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 757 777 O_Lyso_96 CD_Lyso_100 1 1.261552e-03 1.212495e-06 ; 0.314144 3.281486e-01 7.960829e-01 1.237445e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 757 778 - O_Lyso_96 C_Lyso_100 1 0.000000e+00 1.246612e-06 ; 0.322090 -1.246612e-06 5.207750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 757 779 O_Lyso_96 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 780 O_Lyso_96 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 785 O_Lyso_96 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 757 788 @@ -45531,6 +50954,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_97 CA_Lyso_98 1 0.000000e+00 4.661905e-06 ; 0.359512 -4.661905e-06 1.000000e+00 9.999108e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 764 N_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.588706e-06 ; 0.359038 -4.588706e-06 3.112528e-01 1.914146e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 765 N_Lyso_97 C_Lyso_98 1 2.453081e-03 1.237971e-05 ; 0.414158 1.215216e-01 3.556937e-01 3.431810e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 758 766 + N_Lyso_97 O_Lyso_98 1 0.000000e+00 2.044744e-07 ; 0.277047 -2.044744e-07 0.000000e+00 1.453597e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 758 767 N_Lyso_97 N_Lyso_99 1 3.205523e-03 1.040207e-05 ; 0.384772 2.469551e-01 7.433353e-01 6.417827e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 758 768 N_Lyso_97 CA_Lyso_99 1 1.168518e-02 1.233073e-04 ; 0.468337 2.768358e-01 6.774082e-01 3.291102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 769 N_Lyso_97 CB_Lyso_99 1 2.689393e-03 1.932588e-05 ; 0.439286 9.356414e-02 9.362152e-03 1.546902e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 770 @@ -45538,7 +50962,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_97 CA_Lyso_100 1 1.213924e-02 1.385613e-04 ; 0.474506 2.658773e-01 2.401920e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 774 N_Lyso_97 CB_Lyso_100 1 9.237168e-03 6.294485e-05 ; 0.435415 3.388891e-01 9.788494e-01 4.004250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 758 775 N_Lyso_97 CG1_Lyso_100 1 7.431518e-03 4.303555e-05 ; 0.423765 3.208247e-01 6.914364e-01 8.892350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 758 776 - N_Lyso_97 CG2_Lyso_100 1 0.000000e+00 2.775672e-06 ; 0.344308 -2.775672e-06 1.332627e-03 4.254575e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 777 N_Lyso_97 CD_Lyso_100 1 3.736855e-03 1.150245e-05 ; 0.381400 3.035025e-01 4.954408e-01 9.895975e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 758 778 CA_Lyso_97 CB_Lyso_98 1 0.000000e+00 4.073172e-05 ; 0.430686 -4.073172e-05 9.999853e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 765 CA_Lyso_97 C_Lyso_98 1 0.000000e+00 9.324542e-06 ; 0.380892 -9.324542e-06 9.999931e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 766 @@ -45547,6 +50970,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_97 CA_Lyso_99 1 0.000000e+00 2.814250e-05 ; 0.417619 -2.814250e-05 1.000000e+00 4.592549e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 769 CA_Lyso_97 CB_Lyso_99 1 5.855172e-03 1.117737e-04 ; 0.516972 7.667955e-02 5.712884e-01 1.306311e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 770 CA_Lyso_97 C_Lyso_99 1 9.004168e-03 1.138775e-04 ; 0.482687 1.779874e-01 9.035801e-01 2.941244e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 771 + CA_Lyso_97 O_Lyso_99 1 0.000000e+00 2.753835e-06 ; 0.344082 -2.753835e-06 0.000000e+00 3.874731e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 759 772 CA_Lyso_97 N_Lyso_100 1 4.711513e-03 1.927366e-05 ; 0.399915 2.879364e-01 1.000000e+00 3.923947e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 759 773 CA_Lyso_97 CA_Lyso_100 1 7.068428e-03 5.415137e-05 ; 0.443998 2.306621e-01 1.000000e+00 1.181308e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 774 CA_Lyso_97 CB_Lyso_100 1 2.800864e-03 9.135372e-06 ; 0.385099 2.146830e-01 1.000000e+00 1.606571e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 775 @@ -45554,28 +50978,39 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_97 CG2_Lyso_100 1 8.552137e-03 7.493188e-05 ; 0.454045 2.440185e-01 9.707651e-01 8.868670e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 777 CA_Lyso_97 CD_Lyso_100 1 2.400561e-03 7.219340e-06 ; 0.379925 1.995574e-01 5.922899e-01 1.273030e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 778 CA_Lyso_97 C_Lyso_100 1 1.764938e-02 2.456674e-04 ; 0.490459 3.169943e-01 6.423059e-01 7.358000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 779 + CA_Lyso_97 O_Lyso_100 1 0.000000e+00 4.297380e-06 ; 0.357081 -4.297380e-06 0.000000e+00 1.807425e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 759 780 CA_Lyso_97 N_Lyso_101 1 1.182453e-02 1.033577e-04 ; 0.453865 3.381932e-01 9.658304e-01 8.288750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 759 781 CA_Lyso_97 CA_Lyso_101 1 3.655286e-02 9.869004e-04 ; 0.547720 3.384616e-01 9.708313e-01 7.578600e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 782 CA_Lyso_97 CB_Lyso_101 1 2.479506e-02 4.575751e-04 ; 0.514063 3.358985e-01 9.241105e-01 1.374127e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 759 783 - CA_Lyso_97 CB_Lyso_152 1 0.000000e+00 6.929522e-05 ; 0.450186 -6.929522e-05 9.920875e-04 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 759 1197 + CA_Lyso_97 ND2_Lyso_101 1 0.000000e+00 1.444656e-05 ; 0.395045 -1.444656e-05 0.000000e+00 2.908815e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 759 786 + CA_Lyso_97 CE_Lyso_102 1 0.000000e+00 2.508186e-05 ; 0.413631 -2.508186e-05 0.000000e+00 2.086880e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 794 CA_Lyso_97 CG2_Lyso_152 1 1.298189e-02 2.459283e-04 ; 0.516311 1.713197e-01 3.893533e-02 4.982000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 759 1199 - CA_Lyso_97 CE3_Lyso_158 1 0.000000e+00 1.664717e-05 ; 0.399741 -1.664717e-05 2.376500e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1244 CA_Lyso_97 CZ2_Lyso_158 1 1.288835e-02 1.651468e-04 ; 0.483740 2.514573e-01 1.819916e-01 2.115500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1245 CA_Lyso_97 CZ3_Lyso_158 1 1.253086e-02 1.525074e-04 ; 0.479606 2.574014e-01 2.040451e-01 4.656000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1246 CA_Lyso_97 CH2_Lyso_158 1 1.291404e-02 1.253248e-04 ; 0.461845 3.326803e-01 8.686196e-01 4.999250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 759 1247 CB_Lyso_97 CA_Lyso_98 1 0.000000e+00 2.542456e-05 ; 0.414099 -2.542456e-05 1.000000e+00 9.999998e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 764 CB_Lyso_97 CB_Lyso_98 1 0.000000e+00 1.434052e-05 ; 0.394803 -1.434052e-05 5.410357e-01 2.771191e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 765 - CB_Lyso_97 C_Lyso_98 1 0.000000e+00 4.795878e-06 ; 0.360362 -4.795878e-06 1.225420e-03 5.064796e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 766 + CB_Lyso_97 C_Lyso_98 1 0.000000e+00 4.678872e-06 ; 0.359621 -4.678872e-06 1.225420e-03 5.064796e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 766 + CB_Lyso_97 O_Lyso_98 1 0.000000e+00 1.476626e-06 ; 0.326667 -1.476626e-06 0.000000e+00 2.331646e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 767 + CB_Lyso_97 N_Lyso_99 1 0.000000e+00 2.576197e-06 ; 0.342175 -2.576197e-06 0.000000e+00 1.411134e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 760 768 + CB_Lyso_97 CA_Lyso_99 1 0.000000e+00 2.092929e-05 ; 0.407439 -2.092929e-05 0.000000e+00 1.516284e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 769 + CB_Lyso_97 CB_Lyso_99 1 0.000000e+00 7.682013e-06 ; 0.374791 -7.682013e-06 0.000000e+00 7.313659e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 770 + CB_Lyso_97 C_Lyso_99 1 0.000000e+00 2.765243e-06 ; 0.344200 -2.765243e-06 0.000000e+00 2.654864e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 771 + CB_Lyso_97 O_Lyso_99 1 0.000000e+00 2.719521e-06 ; 0.343722 -2.719521e-06 0.000000e+00 3.889930e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 772 + CB_Lyso_97 N_Lyso_100 1 0.000000e+00 3.134527e-06 ; 0.347814 -3.134527e-06 0.000000e+00 3.666785e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 760 773 CB_Lyso_97 CA_Lyso_100 1 0.000000e+00 7.817173e-05 ; 0.454731 -7.817173e-05 3.297096e-02 1.372544e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 774 CB_Lyso_97 CB_Lyso_100 1 1.170558e-02 1.615059e-04 ; 0.489740 2.120984e-01 8.979756e-01 1.516227e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 775 CB_Lyso_97 CG1_Lyso_100 1 4.273880e-03 5.453145e-05 ; 0.483397 8.374090e-02 8.337850e-02 1.664308e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 776 CB_Lyso_97 CG2_Lyso_100 1 0.000000e+00 1.571306e-04 ; 0.481972 -1.571306e-04 8.774192e-03 8.419535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 777 CB_Lyso_97 CD_Lyso_100 1 4.925044e-03 3.956155e-05 ; 0.447518 1.532805e-01 2.561008e-01 1.341066e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 778 - CB_Lyso_97 CB_Lyso_101 1 0.000000e+00 1.817038e-05 ; 0.402668 -1.817038e-05 5.309500e-05 2.319652e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 783 - CB_Lyso_97 CB_Lyso_152 1 0.000000e+00 2.438740e-05 ; 0.412665 -2.438740e-05 1.204722e-03 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 1197 + CB_Lyso_97 O_Lyso_100 1 0.000000e+00 1.579357e-06 ; 0.328504 -1.579357e-06 0.000000e+00 1.999910e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 780 + CB_Lyso_97 CA_Lyso_101 1 0.000000e+00 2.392261e-05 ; 0.412003 -2.392261e-05 0.000000e+00 1.516133e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 760 782 + CB_Lyso_97 CB_Lyso_101 1 0.000000e+00 1.235822e-05 ; 0.389939 -1.235822e-05 5.309500e-05 2.319652e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 760 783 + CB_Lyso_97 CG_Lyso_101 1 0.000000e+00 5.246988e-06 ; 0.363072 -5.246988e-06 0.000000e+00 2.963337e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 784 + CB_Lyso_97 OD1_Lyso_101 1 0.000000e+00 1.688795e-06 ; 0.330343 -1.688795e-06 0.000000e+00 3.219310e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 760 785 + CB_Lyso_97 ND2_Lyso_101 1 0.000000e+00 5.665812e-06 ; 0.365403 -5.665812e-06 0.000000e+00 5.310870e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 760 786 + CB_Lyso_97 CE_Lyso_102 1 0.000000e+00 9.437663e-06 ; 0.381275 -9.437663e-06 0.000000e+00 2.735247e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 794 CB_Lyso_97 CG2_Lyso_152 1 7.795794e-03 7.941666e-05 ; 0.465595 1.913150e-01 5.720630e-02 4.996500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 760 1199 - CB_Lyso_97 CD2_Lyso_158 1 0.000000e+00 5.174006e-06 ; 0.362648 -5.174006e-06 7.750950e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1241 - CB_Lyso_97 NE1_Lyso_158 1 0.000000e+00 4.448205e-06 ; 0.358109 -4.448205e-06 3.072750e-04 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 760 1242 CB_Lyso_97 CE2_Lyso_158 1 6.792783e-03 5.298079e-05 ; 0.445326 2.177294e-01 9.510156e-02 1.650000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1243 CB_Lyso_97 CE3_Lyso_158 1 5.824012e-03 4.020238e-05 ; 0.436353 2.109273e-01 8.343397e-02 8.300000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1244 CB_Lyso_97 CZ2_Lyso_158 1 3.393761e-03 8.514416e-06 ; 0.368620 3.381798e-01 9.655808e-01 2.499250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 760 1245 @@ -45586,6 +51021,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_97 CA_Lyso_99 1 0.000000e+00 5.005407e-06 ; 0.361648 -5.005407e-06 1.000000e+00 7.620836e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 769 C_Lyso_97 CB_Lyso_99 1 0.000000e+00 1.137178e-05 ; 0.387245 -1.137178e-05 2.570999e-01 1.718505e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 770 C_Lyso_97 C_Lyso_99 1 2.939518e-03 1.292836e-05 ; 0.404773 1.670893e-01 9.971110e-01 4.002972e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 771 + C_Lyso_97 O_Lyso_99 1 0.000000e+00 5.296526e-07 ; 0.299916 -5.296526e-07 0.000000e+00 3.512801e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 761 772 C_Lyso_97 N_Lyso_100 1 1.704575e-03 2.623724e-06 ; 0.339795 2.768562e-01 9.999986e-01 4.856462e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 761 773 C_Lyso_97 CA_Lyso_100 1 4.342369e-03 1.739289e-05 ; 0.398511 2.710328e-01 9.999933e-01 5.432302e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 774 C_Lyso_97 CB_Lyso_100 1 3.101603e-03 9.608249e-06 ; 0.381806 2.503042e-01 1.000000e+00 8.094960e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 775 @@ -45596,11 +51032,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_97 N_Lyso_101 1 3.045713e-03 6.820888e-06 ; 0.361708 3.399986e-01 9.999736e-01 3.800000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 761 781 C_Lyso_97 CA_Lyso_101 1 1.036437e-02 7.898579e-05 ; 0.443610 3.399986e-01 9.999727e-01 9.512500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 782 C_Lyso_97 CB_Lyso_101 1 5.433100e-03 2.170483e-05 ; 0.398338 3.400000e-01 1.000000e+00 3.851525e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 761 783 - C_Lyso_97 CG1_Lyso_149 1 0.000000e+00 1.087414e-05 ; 0.385804 -1.087414e-05 2.900000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1176 - C_Lyso_97 CG2_Lyso_149 1 0.000000e+00 1.087414e-05 ; 0.385804 -1.087414e-05 2.900000e-07 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1177 - C_Lyso_97 CB_Lyso_152 1 0.000000e+00 1.418775e-05 ; 0.394451 -1.418775e-05 8.153575e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 761 1197 C_Lyso_97 CG2_Lyso_152 1 2.396870e-03 1.881290e-05 ; 0.445795 7.634369e-02 6.260825e-03 3.610000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 761 1199 - C_Lyso_97 CZ3_Lyso_158 1 0.000000e+00 5.789289e-06 ; 0.366060 -5.789289e-06 4.675000e-07 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 1246 C_Lyso_97 CH2_Lyso_158 1 1.853028e-03 1.220690e-05 ; 0.432966 7.032321e-02 5.575947e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 761 1247 O_Lyso_97 O_Lyso_97 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 762 O_Lyso_97 CB_Lyso_98 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.000000e+00 9.992678e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 765 @@ -45608,7 +51040,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 O_Lyso_98 1 0.000000e+00 2.680885e-06 ; 0.343313 -2.680885e-06 9.999700e-01 8.695021e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 767 O_Lyso_97 N_Lyso_99 1 0.000000e+00 2.190984e-06 ; 0.337588 -2.190984e-06 9.999844e-01 6.095455e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 762 768 O_Lyso_97 CA_Lyso_99 1 0.000000e+00 4.511081e-06 ; 0.358528 -4.511081e-06 9.999998e-01 4.722723e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 762 769 - O_Lyso_97 CB_Lyso_99 1 0.000000e+00 2.516393e-06 ; 0.341506 -2.516393e-06 5.459750e-05 1.652074e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 770 + O_Lyso_97 CB_Lyso_99 1 0.000000e+00 1.763989e-06 ; 0.331544 -1.763989e-06 5.459750e-05 1.652074e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 770 O_Lyso_97 C_Lyso_99 1 1.532136e-03 3.073187e-06 ; 0.355126 1.909613e-01 9.827527e-01 2.492217e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 771 O_Lyso_97 O_Lyso_99 1 2.363859e-03 1.474374e-05 ; 0.429040 9.474918e-02 5.831200e-01 9.417632e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 772 O_Lyso_97 N_Lyso_100 1 5.240324e-04 2.614710e-07 ; 0.281629 2.625626e-01 1.000000e+00 6.393992e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 762 773 @@ -45623,9 +51055,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 CA_Lyso_101 1 1.990973e-03 2.914687e-06 ; 0.336967 3.400000e-01 1.000000e+00 2.047325e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 762 782 O_Lyso_97 CB_Lyso_101 1 1.032741e-03 7.842311e-07 ; 0.302048 3.400000e-01 9.999999e-01 3.651225e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 762 783 O_Lyso_97 CG_Lyso_101 1 2.392297e-03 9.373097e-06 ; 0.397050 1.526466e-01 2.718273e-02 3.040175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 784 - O_Lyso_97 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 785 - O_Lyso_97 ND2_Lyso_101 1 0.000000e+00 9.144018e-07 ; 0.313878 -9.144018e-07 7.188850e-04 6.307175e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 762 786 - O_Lyso_97 C_Lyso_101 1 0.000000e+00 1.397267e-06 ; 0.325167 -1.397267e-06 1.581250e-05 2.684500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 762 787 + O_Lyso_97 OD1_Lyso_101 1 0.000000e+00 3.163479e-06 ; 0.348081 -3.163479e-06 0.000000e+00 2.058082e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 762 785 O_Lyso_97 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 788 O_Lyso_97 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 796 O_Lyso_97 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 803 @@ -45688,8 +51118,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_97 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1152 O_Lyso_97 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1161 O_Lyso_97 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1172 - O_Lyso_97 CG1_Lyso_149 1 0.000000e+00 2.841948e-06 ; 0.344986 -2.841948e-06 4.275000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 1176 - O_Lyso_97 CG2_Lyso_149 1 0.000000e+00 2.841948e-06 ; 0.344986 -2.841948e-06 4.275000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 762 1177 O_Lyso_97 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1179 O_Lyso_97 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1187 O_Lyso_97 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 762 1194 @@ -45710,32 +51138,37 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_98 CA_Lyso_99 1 0.000000e+00 5.328527e-06 ; 0.363539 -5.328527e-06 1.000000e+00 9.999250e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 769 N_Lyso_98 CB_Lyso_99 1 0.000000e+00 5.801941e-06 ; 0.366126 -5.801941e-06 1.960554e-01 2.150487e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 770 N_Lyso_98 C_Lyso_99 1 2.135884e-03 1.087389e-05 ; 0.414764 1.048843e-01 3.181527e-01 4.227859e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 763 771 + N_Lyso_98 O_Lyso_99 1 0.000000e+00 2.373413e-07 ; 0.280510 -2.373413e-07 0.000000e+00 2.108646e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 763 772 N_Lyso_98 N_Lyso_100 1 3.353234e-03 1.119701e-05 ; 0.386610 2.510532e-01 6.747252e-01 5.383720e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 763 773 N_Lyso_98 CA_Lyso_100 1 1.241451e-02 1.312983e-04 ; 0.468513 2.934539e-01 6.520148e-01 2.300760e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 774 N_Lyso_98 CB_Lyso_100 1 1.058217e-02 1.130759e-04 ; 0.469317 2.475823e-01 4.031070e-01 3.438600e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 775 - N_Lyso_98 CG2_Lyso_100 1 0.000000e+00 4.587609e-06 ; 0.359031 -4.587609e-06 3.196750e-05 2.603742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 777 + N_Lyso_98 CG1_Lyso_100 1 0.000000e+00 1.209237e-06 ; 0.321274 -1.209237e-06 0.000000e+00 6.071515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 763 776 + N_Lyso_98 CG2_Lyso_100 1 0.000000e+00 2.990991e-06 ; 0.346459 -2.990991e-06 3.196750e-05 2.603742e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 777 + N_Lyso_98 CD_Lyso_100 1 0.000000e+00 2.780676e-06 ; 0.344360 -2.780676e-06 0.000000e+00 1.576645e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 778 N_Lyso_98 N_Lyso_101 1 2.134273e-03 8.526490e-06 ; 0.398340 1.335579e-01 1.882647e-02 5.675000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 763 781 N_Lyso_98 CA_Lyso_101 1 1.191730e-02 1.369176e-04 ; 0.475022 2.593202e-01 2.117196e-01 1.110900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 782 N_Lyso_98 CB_Lyso_101 1 7.941328e-03 4.730085e-05 ; 0.425758 3.333169e-01 8.793249e-01 4.581275e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 763 783 N_Lyso_98 CB_Lyso_152 1 1.014821e-02 1.049263e-04 ; 0.466748 2.453771e-01 1.618972e-01 2.482500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 763 1197 - N_Lyso_98 OG1_Lyso_152 1 0.000000e+00 7.520352e-07 ; 0.308807 -7.520352e-07 5.969325e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 763 1198 N_Lyso_98 CG2_Lyso_152 1 6.232668e-03 3.226864e-05 ; 0.415928 3.009589e-01 4.717750e-01 2.499500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 763 1199 - N_Lyso_98 CH2_Lyso_158 1 0.000000e+00 1.525930e-06 ; 0.327563 -1.525930e-06 1.333917e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 763 1247 CA_Lyso_98 CB_Lyso_99 1 0.000000e+00 4.235253e-05 ; 0.432089 -4.235253e-05 9.999826e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 770 CA_Lyso_98 C_Lyso_99 1 0.000000e+00 9.520793e-06 ; 0.381554 -9.520793e-06 9.999963e-01 9.999996e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 771 CA_Lyso_98 O_Lyso_99 1 0.000000e+00 5.177546e-05 ; 0.439383 -5.177546e-05 1.019634e-01 6.768527e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 772 CA_Lyso_98 N_Lyso_100 1 0.000000e+00 5.545862e-06 ; 0.364752 -5.545862e-06 1.000000e+00 4.294800e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 773 CA_Lyso_98 CA_Lyso_100 1 0.000000e+00 2.825985e-05 ; 0.417764 -2.825985e-05 9.999972e-01 4.132208e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 774 CA_Lyso_98 CB_Lyso_100 1 6.957005e-03 1.567895e-04 ; 0.531475 7.717338e-02 9.968366e-01 2.257814e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 775 - CA_Lyso_98 CG1_Lyso_100 1 0.000000e+00 3.701372e-05 ; 0.427265 -3.701372e-05 4.011125e-04 1.867597e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 776 - CA_Lyso_98 CG2_Lyso_100 1 0.000000e+00 2.041689e-05 ; 0.406599 -2.041689e-05 8.754475e-04 7.001383e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 777 + CA_Lyso_98 CG1_Lyso_100 1 0.000000e+00 3.079555e-05 ; 0.420766 -3.079555e-05 4.011125e-04 1.867597e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 776 + CA_Lyso_98 CG2_Lyso_100 1 0.000000e+00 1.860900e-05 ; 0.403469 -1.860900e-05 8.754475e-04 7.001383e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 777 + CA_Lyso_98 CD_Lyso_100 1 0.000000e+00 1.710951e-05 ; 0.400654 -1.710951e-05 0.000000e+00 6.591416e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 778 CA_Lyso_98 C_Lyso_100 1 9.199708e-03 1.199881e-04 ; 0.485170 1.763397e-01 8.265657e-01 2.777230e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 779 + CA_Lyso_98 O_Lyso_100 1 0.000000e+00 2.730759e-06 ; 0.343840 -2.730759e-06 0.000000e+00 3.726393e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 780 CA_Lyso_98 N_Lyso_101 1 4.955433e-03 2.164050e-05 ; 0.404294 2.836847e-01 1.000000e+00 4.258480e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 781 CA_Lyso_98 CA_Lyso_101 1 7.454855e-03 6.096670e-05 ; 0.448858 2.278903e-01 9.999760e-01 1.245997e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 782 CA_Lyso_98 CB_Lyso_101 1 2.711723e-03 7.698143e-06 ; 0.376291 2.388056e-01 1.000000e+00 1.009969e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 783 CA_Lyso_98 CG_Lyso_101 1 1.236194e-02 1.375659e-04 ; 0.472502 2.777171e-01 8.430389e-01 4.026922e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 784 + CA_Lyso_98 OD1_Lyso_101 1 0.000000e+00 4.734501e-06 ; 0.359975 -4.734501e-06 0.000000e+00 3.598245e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 785 CA_Lyso_98 ND2_Lyso_101 1 1.056792e-02 1.308931e-04 ; 0.481010 2.133057e-01 4.237680e-01 6.990985e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 764 786 CA_Lyso_98 C_Lyso_101 1 1.614937e-02 2.363291e-04 ; 0.494569 2.758887e-01 2.912218e-01 1.071495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 787 + CA_Lyso_98 O_Lyso_101 1 0.000000e+00 4.354541e-06 ; 0.357475 -4.354541e-06 0.000000e+00 1.977715e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 764 788 CA_Lyso_98 N_Lyso_102 1 1.271864e-02 1.281935e-04 ; 0.464769 3.154683e-01 6.237192e-01 8.399500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 789 CA_Lyso_98 CA_Lyso_102 1 3.879185e-02 1.206961e-03 ; 0.560823 3.116936e-01 5.800211e-01 9.636325e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 790 CA_Lyso_98 CB_Lyso_102 1 2.488269e-02 5.387411e-04 ; 0.527935 2.873126e-01 3.628212e-01 1.216117e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 764 791 @@ -45756,18 +51189,29 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_98 N_Lyso_153 1 9.324770e-03 9.951513e-05 ; 0.469219 2.184375e-01 9.640633e-02 1.780250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 764 1202 CA_Lyso_98 CA_Lyso_153 1 3.049940e-02 7.156265e-04 ; 0.535056 3.249646e-01 7.487720e-01 2.497750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 764 1203 CA_Lyso_98 CB_Lyso_153 1 1.849809e-02 2.838436e-04 ; 0.498493 3.013802e-01 4.756153e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 764 1204 - CA_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 1.402864e-05 ; 0.394080 -1.402864e-05 8.830550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1246 - CA_Lyso_98 CE1_Lyso_161 1 0.000000e+00 1.522625e-05 ; 0.396780 -1.522625e-05 4.844725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1269 - CA_Lyso_98 CE2_Lyso_161 1 0.000000e+00 1.522625e-05 ; 0.396780 -1.522625e-05 4.844725e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 764 1270 CB_Lyso_98 CA_Lyso_99 1 0.000000e+00 2.664890e-05 ; 0.415725 -2.664890e-05 9.999797e-01 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 769 CB_Lyso_98 CB_Lyso_99 1 0.000000e+00 1.481855e-05 ; 0.395883 -1.481855e-05 4.874557e-01 2.797058e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 770 - CB_Lyso_98 C_Lyso_99 1 0.000000e+00 5.342103e-06 ; 0.363616 -5.342103e-06 5.404575e-04 4.748342e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 771 + CB_Lyso_98 C_Lyso_99 1 0.000000e+00 4.633747e-06 ; 0.359331 -4.633747e-06 5.404575e-04 4.748342e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 771 + CB_Lyso_98 O_Lyso_99 1 0.000000e+00 1.526826e-06 ; 0.327579 -1.526826e-06 0.000000e+00 2.328294e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 772 + CB_Lyso_98 N_Lyso_100 1 0.000000e+00 2.489259e-06 ; 0.341198 -2.489259e-06 0.000000e+00 1.190558e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 773 + CB_Lyso_98 CA_Lyso_100 1 0.000000e+00 1.963267e-05 ; 0.405274 -1.963267e-05 0.000000e+00 1.239833e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 774 + CB_Lyso_98 CB_Lyso_100 1 0.000000e+00 2.203343e-05 ; 0.409189 -2.203343e-05 0.000000e+00 1.059066e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 775 + CB_Lyso_98 CG1_Lyso_100 1 0.000000e+00 1.672041e-05 ; 0.399887 -1.672041e-05 0.000000e+00 1.017860e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 776 + CB_Lyso_98 CG2_Lyso_100 1 0.000000e+00 1.270618e-05 ; 0.390842 -1.270618e-05 0.000000e+00 3.826222e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 777 + CB_Lyso_98 CD_Lyso_100 1 0.000000e+00 8.996720e-06 ; 0.379758 -8.996720e-06 0.000000e+00 5.197155e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 778 + CB_Lyso_98 C_Lyso_100 1 0.000000e+00 2.599871e-06 ; 0.342436 -2.599871e-06 0.000000e+00 2.287915e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 779 + CB_Lyso_98 O_Lyso_100 1 0.000000e+00 2.179386e-06 ; 0.337438 -2.179386e-06 0.000000e+00 3.668909e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 780 + CB_Lyso_98 N_Lyso_101 1 0.000000e+00 3.131640e-06 ; 0.347788 -3.131640e-06 0.000000e+00 3.641622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 781 CB_Lyso_98 CA_Lyso_101 1 0.000000e+00 1.070151e-04 ; 0.466789 -1.070151e-04 1.707376e-02 1.279536e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 782 CB_Lyso_98 CB_Lyso_101 1 9.619747e-03 1.103881e-04 ; 0.474927 2.095777e-01 6.022886e-01 1.067504e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 783 - CB_Lyso_98 ND2_Lyso_101 1 0.000000e+00 1.206647e-05 ; 0.389163 -1.206647e-05 2.699500e-05 9.501587e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 765 786 + CB_Lyso_98 CG_Lyso_101 1 0.000000e+00 2.165372e-06 ; 0.337257 -2.165372e-06 0.000000e+00 6.818057e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 784 + CB_Lyso_98 OD1_Lyso_101 1 0.000000e+00 1.809944e-06 ; 0.332255 -1.809944e-06 0.000000e+00 5.453057e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 785 + CB_Lyso_98 ND2_Lyso_101 1 0.000000e+00 9.194673e-06 ; 0.380447 -9.194673e-06 2.699500e-05 9.501587e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 765 786 + CB_Lyso_98 C_Lyso_101 1 0.000000e+00 4.799222e-06 ; 0.360383 -4.799222e-06 0.000000e+00 1.594342e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 787 + CB_Lyso_98 O_Lyso_101 1 0.000000e+00 1.615299e-06 ; 0.329120 -1.615299e-06 0.000000e+00 2.338372e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 788 + CB_Lyso_98 CB_Lyso_102 1 0.000000e+00 1.174009e-05 ; 0.388275 -1.174009e-05 0.000000e+00 1.632907e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 791 CB_Lyso_98 CG_Lyso_102 1 5.344344e-03 7.488231e-05 ; 0.490999 9.535633e-02 2.228872e-02 3.557910e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 765 792 CB_Lyso_98 CE_Lyso_102 1 0.000000e+00 4.645960e-05 ; 0.435435 -4.645960e-05 1.885301e-02 6.572662e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 794 - CB_Lyso_98 N_Lyso_149 1 0.000000e+00 4.305671e-06 ; 0.357139 -4.305671e-06 3.465750e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1173 CB_Lyso_98 CA_Lyso_149 1 9.216800e-03 6.247447e-05 ; 0.435031 3.399365e-01 9.987792e-01 2.499250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1174 CB_Lyso_98 CB_Lyso_149 1 1.101266e-02 8.923054e-05 ; 0.448164 3.397901e-01 9.959700e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1175 CB_Lyso_98 CG1_Lyso_149 1 3.322181e-03 8.117856e-06 ; 0.367003 3.398953e-01 9.979879e-01 2.498500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1176 @@ -45775,8 +51219,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_98 C_Lyso_149 1 7.652047e-03 4.493444e-05 ; 0.424750 3.257737e-01 7.605206e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1178 CB_Lyso_98 O_Lyso_149 1 2.209355e-03 3.618117e-06 ; 0.343323 3.372782e-01 9.489740e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 765 1179 CB_Lyso_98 CA_Lyso_150 1 6.907880e-03 1.364351e-04 ; 0.519912 8.743865e-02 7.750895e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1181 - CB_Lyso_98 CD_Lyso_150 1 0.000000e+00 1.006931e-05 ; 0.383339 -1.006931e-05 4.693125e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1185 - CB_Lyso_98 N_Lyso_152 1 0.000000e+00 4.626846e-06 ; 0.359286 -4.626846e-06 1.611000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1195 CB_Lyso_98 CA_Lyso_152 1 1.114704e-02 9.151740e-05 ; 0.449149 3.394341e-01 9.891690e-01 2.496500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1196 CB_Lyso_98 CB_Lyso_152 1 3.231804e-03 7.679859e-06 ; 0.365301 3.399983e-01 9.999665e-01 2.501750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1197 CB_Lyso_98 OG1_Lyso_152 1 1.207891e-03 1.462850e-06 ; 0.326484 2.493421e-01 1.747328e-01 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 765 1198 @@ -45786,19 +51228,20 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CB_Lyso_98 N_Lyso_153 1 2.965861e-03 6.511608e-06 ; 0.360515 3.377174e-01 9.570274e-01 2.501000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 765 1202 CB_Lyso_98 CA_Lyso_153 1 5.489136e-03 2.217496e-05 ; 0.399080 3.396918e-01 9.940875e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 765 1203 CB_Lyso_98 CB_Lyso_153 1 3.772510e-03 1.055155e-05 ; 0.375360 3.371977e-01 9.475049e-01 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 765 1204 - CB_Lyso_98 C_Lyso_153 1 0.000000e+00 5.848075e-06 ; 0.366368 -5.848075e-06 3.048600e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1205 - CB_Lyso_98 CZ3_Lyso_158 1 0.000000e+00 8.201194e-06 ; 0.376840 -8.201194e-06 1.173250e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1246 - CB_Lyso_98 CH2_Lyso_158 1 0.000000e+00 9.229107e-06 ; 0.380566 -9.229107e-06 2.827500e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1247 - CB_Lyso_98 CE1_Lyso_161 1 0.000000e+00 5.491682e-06 ; 0.364453 -5.491682e-06 4.993050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1269 - CB_Lyso_98 CE2_Lyso_161 1 0.000000e+00 5.491682e-06 ; 0.364453 -5.491682e-06 4.993050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 765 1270 C_Lyso_98 O_Lyso_99 1 0.000000e+00 5.892629e-06 ; 0.366600 -5.892629e-06 9.999538e-01 8.648242e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 772 C_Lyso_98 N_Lyso_100 1 0.000000e+00 1.469351e-06 ; 0.326533 -1.469351e-06 9.999909e-01 9.202276e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 773 C_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.055644e-06 ; 0.361950 -5.055644e-06 9.999981e-01 7.358307e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 774 C_Lyso_98 CB_Lyso_100 1 0.000000e+00 2.261697e-05 ; 0.410081 -2.261697e-05 9.411822e-01 2.638686e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 775 + C_Lyso_98 CG1_Lyso_100 1 0.000000e+00 6.127511e-06 ; 0.367796 -6.127511e-06 0.000000e+00 1.975769e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 766 776 + C_Lyso_98 CG2_Lyso_100 1 0.000000e+00 3.821646e-06 ; 0.353607 -3.821646e-06 0.000000e+00 7.947518e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 777 + C_Lyso_98 CD_Lyso_100 1 0.000000e+00 3.066121e-06 ; 0.347176 -3.066121e-06 0.000000e+00 4.051477e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 778 C_Lyso_98 C_Lyso_100 1 3.066448e-03 1.432559e-05 ; 0.408865 1.640962e-01 9.761044e-01 4.150965e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 766 779 + C_Lyso_98 O_Lyso_100 1 0.000000e+00 5.255154e-07 ; 0.299720 -5.255154e-07 0.000000e+00 3.412946e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 780 C_Lyso_98 N_Lyso_101 1 1.787343e-03 2.938062e-06 ; 0.343539 2.718285e-01 9.999811e-01 5.349690e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 781 C_Lyso_98 CA_Lyso_101 1 4.347049e-03 1.823283e-05 ; 0.401584 2.591045e-01 9.999913e-01 6.833872e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 782 C_Lyso_98 CB_Lyso_101 1 2.696284e-03 6.691997e-06 ; 0.367958 2.715910e-01 1.000000e+00 5.374295e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 766 783 + C_Lyso_98 OD1_Lyso_101 1 0.000000e+00 8.447658e-07 ; 0.311813 -8.447658e-07 0.000000e+00 1.659087e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 766 785 + C_Lyso_98 ND2_Lyso_101 1 0.000000e+00 2.961742e-06 ; 0.346175 -2.961742e-06 0.000000e+00 3.607795e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 766 786 C_Lyso_98 C_Lyso_101 1 7.701835e-03 4.815851e-05 ; 0.429220 3.079324e-01 5.395254e-01 3.467650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 766 787 C_Lyso_98 N_Lyso_102 1 3.805896e-03 1.068075e-05 ; 0.375570 3.390408e-01 9.817119e-01 6.779000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 766 789 C_Lyso_98 CA_Lyso_102 1 1.332062e-02 1.312202e-04 ; 0.462998 3.380557e-01 9.632779e-01 4.193500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 790 @@ -45810,7 +51253,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_98 CB_Lyso_149 1 1.496689e-02 1.852588e-04 ; 0.480959 3.022904e-01 4.840180e-01 1.363000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 766 1175 C_Lyso_98 CG1_Lyso_149 1 4.542565e-03 1.522973e-05 ; 0.386870 3.387273e-01 9.758070e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1176 C_Lyso_98 CG2_Lyso_149 1 4.542565e-03 1.522973e-05 ; 0.386870 3.387273e-01 9.758070e-01 2.498250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1177 - C_Lyso_98 CB_Lyso_153 1 0.000000e+00 5.614586e-06 ; 0.365126 -5.614586e-06 4.211875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 766 1204 O_Lyso_98 O_Lyso_98 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 767 767 O_Lyso_98 CB_Lyso_99 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999970e-01 9.991634e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 770 O_Lyso_98 C_Lyso_99 1 0.000000e+00 5.535117e-07 ; 0.301019 -5.535117e-07 1.000000e+00 9.852643e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 771 @@ -45818,6 +51260,9 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_98 N_Lyso_100 1 0.000000e+00 2.475011e-06 ; 0.341034 -2.475011e-06 9.989215e-01 5.851834e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 773 O_Lyso_98 CA_Lyso_100 1 0.000000e+00 5.267624e-06 ; 0.363191 -5.267624e-06 9.906115e-01 4.383033e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 767 774 O_Lyso_98 CB_Lyso_100 1 0.000000e+00 6.126078e-05 ; 0.445586 -6.126078e-05 2.644903e-02 2.225136e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 767 775 + O_Lyso_98 CG1_Lyso_100 1 0.000000e+00 4.243504e-06 ; 0.356706 -4.243504e-06 0.000000e+00 1.913978e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 767 776 + O_Lyso_98 CG2_Lyso_100 1 0.000000e+00 3.024321e-06 ; 0.346779 -3.024321e-06 0.000000e+00 9.250603e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 777 + O_Lyso_98 CD_Lyso_100 1 0.000000e+00 2.404960e-06 ; 0.340219 -2.404960e-06 0.000000e+00 6.810493e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 767 778 O_Lyso_98 C_Lyso_100 1 1.694591e-03 3.898268e-06 ; 0.363330 1.841613e-01 8.541828e-01 2.468995e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 779 O_Lyso_98 O_Lyso_100 1 1.876268e-03 1.212309e-05 ; 0.431572 7.259661e-02 3.347259e-01 8.279450e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 780 O_Lyso_98 N_Lyso_101 1 6.326893e-04 3.766021e-07 ; 0.290034 2.657286e-01 9.970556e-01 5.998367e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 781 @@ -45825,6 +51270,7 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_98 CB_Lyso_101 1 7.578560e-04 5.715213e-07 ; 0.301699 2.512355e-01 9.999685e-01 7.950937e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 767 783 O_Lyso_98 CG_Lyso_101 1 3.087645e-03 1.129366e-05 ; 0.392526 2.110377e-01 1.777836e-01 3.063767e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 784 O_Lyso_98 OD1_Lyso_101 1 3.577979e-03 2.297894e-05 ; 0.431137 1.392790e-01 2.071049e-01 1.419841e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 785 + O_Lyso_98 ND2_Lyso_101 1 0.000000e+00 9.925854e-07 ; 0.316032 -9.925854e-07 0.000000e+00 5.362445e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 767 786 O_Lyso_98 C_Lyso_101 1 2.057192e-03 3.119550e-06 ; 0.338950 3.391545e-01 9.838626e-01 1.324312e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 767 787 O_Lyso_98 O_Lyso_101 1 5.249868e-03 3.573687e-05 ; 0.435339 1.928059e-01 3.150497e-01 7.710907e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 767 788 O_Lyso_98 N_Lyso_102 1 4.840837e-04 1.723078e-07 ; 0.266214 3.399978e-01 9.999581e-01 3.672250e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 767 789 @@ -45918,19 +51364,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_99 CA_Lyso_100 1 0.000000e+00 4.830217e-06 ; 0.360576 -4.830217e-06 9.999851e-01 9.998728e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 774 N_Lyso_99 CB_Lyso_100 1 0.000000e+00 1.243174e-05 ; 0.390131 -1.243174e-05 9.816182e-01 3.253289e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 775 N_Lyso_99 CG1_Lyso_100 1 0.000000e+00 3.235861e-06 ; 0.348738 -3.235861e-06 1.706617e-03 1.934327e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 776 - N_Lyso_99 CD_Lyso_100 1 0.000000e+00 3.563849e-06 ; 0.351555 -3.563849e-06 8.057500e-06 1.625065e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 778 + N_Lyso_99 CG2_Lyso_100 1 0.000000e+00 1.896354e-06 ; 0.333549 -1.896354e-06 0.000000e+00 6.287906e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 777 + N_Lyso_99 CD_Lyso_100 1 0.000000e+00 1.389459e-06 ; 0.325015 -1.389459e-06 8.057500e-06 1.625065e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 778 N_Lyso_99 C_Lyso_100 1 2.234518e-03 1.119443e-05 ; 0.413653 1.115079e-01 3.890000e-01 4.550731e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 768 779 + N_Lyso_99 O_Lyso_100 1 0.000000e+00 2.229333e-07 ; 0.279049 -2.229333e-07 0.000000e+00 1.732423e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 768 780 N_Lyso_99 N_Lyso_101 1 3.315750e-03 1.073945e-05 ; 0.384651 2.559302e-01 7.121811e-01 5.173555e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 768 781 N_Lyso_99 CA_Lyso_101 1 1.231466e-02 1.275552e-04 ; 0.466888 2.972257e-01 7.192118e-01 2.360205e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 782 N_Lyso_99 CB_Lyso_101 1 7.694908e-03 5.963260e-05 ; 0.444850 2.482351e-01 1.710500e-01 7.183400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 783 + N_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.569895e-06 ; 0.328339 -1.569895e-06 0.000000e+00 1.889455e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 768 786 N_Lyso_99 CA_Lyso_102 1 8.434490e-03 9.906850e-05 ; 0.476774 1.795238e-01 4.559373e-02 1.293375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 790 N_Lyso_99 CB_Lyso_102 1 7.703958e-03 5.439337e-05 ; 0.437998 2.727859e-01 2.743427e-01 4.469425e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 791 N_Lyso_99 CG_Lyso_102 1 7.000359e-03 4.717617e-05 ; 0.434611 2.596916e-01 2.132382e-01 6.811250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 768 792 N_Lyso_99 SD_Lyso_102 1 2.239175e-03 8.942336e-06 ; 0.398315 1.401732e-01 2.138222e-02 3.132300e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 768 793 N_Lyso_99 CE_Lyso_102 1 1.217081e-03 2.783767e-06 ; 0.362982 1.330288e-01 1.863578e-02 1.185087e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 794 - N_Lyso_99 CD1_Lyso_118 1 0.000000e+00 3.127956e-06 ; 0.347754 -3.127956e-06 5.751500e-04 2.308500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 908 - N_Lyso_99 CD2_Lyso_118 1 0.000000e+00 3.127956e-06 ; 0.347754 -3.127956e-06 5.751500e-04 2.308500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 909 - N_Lyso_99 CB_Lyso_149 1 0.000000e+00 1.124775e-05 ; 0.386891 -1.124775e-05 6.039250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 768 1175 N_Lyso_99 CG1_Lyso_149 1 2.906505e-03 2.070421e-05 ; 0.438646 1.020054e-01 1.025855e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 1176 N_Lyso_99 CG2_Lyso_149 1 2.906505e-03 2.070421e-05 ; 0.438646 1.020054e-01 1.025855e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 768 1177 CA_Lyso_99 CB_Lyso_100 1 0.000000e+00 9.260918e-05 ; 0.461198 -9.260918e-05 9.999784e-01 9.999937e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 775 @@ -45942,7 +51388,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 N_Lyso_101 1 0.000000e+00 4.297713e-06 ; 0.357083 -4.297713e-06 9.999968e-01 5.496332e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 781 CA_Lyso_99 CA_Lyso_101 1 0.000000e+00 2.262450e-05 ; 0.410092 -2.262450e-05 1.000000e+00 5.375998e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 782 CA_Lyso_99 CB_Lyso_101 1 6.679727e-03 1.169549e-04 ; 0.509577 9.537600e-02 9.783843e-01 1.561187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 769 783 + CA_Lyso_99 CG_Lyso_101 1 0.000000e+00 8.250482e-06 ; 0.377028 -8.250482e-06 0.000000e+00 4.935741e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 784 + CA_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.275411e-06 ; 0.349091 -3.275411e-06 0.000000e+00 4.597946e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 785 + CA_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.102255e-05 ; 0.386240 -1.102255e-05 0.000000e+00 7.365895e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 769 786 CA_Lyso_99 C_Lyso_101 1 8.215453e-03 1.075908e-04 ; 0.485501 1.568296e-01 8.325562e-01 4.071859e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 787 + CA_Lyso_99 O_Lyso_101 1 0.000000e+00 2.928451e-06 ; 0.345849 -2.928451e-06 0.000000e+00 4.954394e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 788 CA_Lyso_99 N_Lyso_102 1 4.962411e-03 2.206532e-05 ; 0.405511 2.790071e-01 9.999973e-01 4.659557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 789 CA_Lyso_99 CA_Lyso_102 1 7.660121e-03 6.966354e-05 ; 0.456872 2.105745e-01 9.999829e-01 1.738711e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 790 CA_Lyso_99 CB_Lyso_102 1 3.593119e-03 1.469112e-05 ; 0.399881 2.196992e-01 9.999856e-01 1.458726e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 769 791 @@ -45950,12 +51400,12 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 SD_Lyso_102 1 6.179466e-03 3.882111e-05 ; 0.429556 2.459087e-01 7.219805e-01 6.360240e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 769 793 CA_Lyso_99 CE_Lyso_102 1 7.526404e-04 1.586834e-06 ; 0.358089 8.924496e-02 6.395734e-02 1.148346e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 794 CA_Lyso_99 C_Lyso_102 1 1.606976e-02 2.350015e-04 ; 0.494512 2.747186e-01 2.847380e-01 1.155725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 769 795 + CA_Lyso_99 O_Lyso_102 1 0.000000e+00 4.373262e-06 ; 0.357602 -4.373262e-06 0.000000e+00 2.036905e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 769 796 CA_Lyso_99 N_Lyso_103 1 1.272341e-02 1.248459e-04 ; 0.462695 3.241698e-01 7.374067e-01 1.357800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 769 797 CA_Lyso_99 CA_Lyso_103 1 3.870767e-02 1.153357e-03 ; 0.556794 3.247658e-01 7.459128e-01 1.274890e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 798 CA_Lyso_99 CB_Lyso_103 1 2.962487e-02 6.816886e-04 ; 0.533320 3.218599e-01 9.147630e-01 1.868677e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 799 CA_Lyso_99 CG1_Lyso_103 1 1.611168e-02 2.257121e-04 ; 0.490986 2.875192e-01 7.580494e-01 2.998522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 800 CA_Lyso_99 CG2_Lyso_103 1 1.611168e-02 2.257121e-04 ; 0.490986 2.875192e-01 7.580494e-01 2.998522e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 801 - CA_Lyso_99 CA_Lyso_111 1 0.000000e+00 8.232038e-05 ; 0.456694 -8.232038e-05 2.703975e-04 2.501750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 857 CA_Lyso_99 CB_Lyso_111 1 2.724639e-02 7.804668e-04 ; 0.553147 2.377955e-01 1.399200e-01 2.501250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 858 CA_Lyso_99 CG1_Lyso_111 1 1.178000e-02 1.484602e-04 ; 0.482404 2.336796e-01 1.292658e-01 5.003250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 859 CA_Lyso_99 CG2_Lyso_111 1 1.178000e-02 1.484602e-04 ; 0.482404 2.336796e-01 1.292658e-01 5.003250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 860 @@ -45964,27 +51414,38 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_99 CD2_Lyso_118 1 4.476392e-03 3.438839e-05 ; 0.444202 1.456748e-01 2.377004e-02 9.419500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 909 CA_Lyso_99 CD1_Lyso_121 1 5.777536e-03 1.166116e-04 ; 0.521795 7.156218e-02 5.710480e-03 3.119500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 935 CA_Lyso_99 CD2_Lyso_121 1 5.777536e-03 1.166116e-04 ; 0.521795 7.156218e-02 5.710480e-03 3.119500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 936 - CA_Lyso_99 CB_Lyso_149 1 0.000000e+00 7.580739e-05 ; 0.453568 -7.580739e-05 5.179575e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 769 1175 CA_Lyso_99 CG1_Lyso_149 1 1.842908e-02 3.550491e-04 ; 0.517763 2.391438e-01 1.435977e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1176 CA_Lyso_99 CG2_Lyso_149 1 1.842908e-02 3.550491e-04 ; 0.517763 2.391438e-01 1.435977e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1177 - CA_Lyso_99 CB_Lyso_153 1 0.000000e+00 3.023327e-05 ; 0.420120 -3.023327e-05 2.405200e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 769 1204 CB_Lyso_99 CA_Lyso_100 1 0.000000e+00 2.691018e-05 ; 0.416064 -2.691018e-05 9.999740e-01 9.999963e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 774 CB_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.470055e-05 ; 0.413104 -2.470055e-05 9.966407e-01 7.978045e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 775 CB_Lyso_99 CG1_Lyso_100 1 0.000000e+00 2.701064e-05 ; 0.416193 -2.701064e-05 8.379258e-01 2.441038e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 776 + CB_Lyso_99 CG2_Lyso_100 1 0.000000e+00 6.489173e-06 ; 0.369558 -6.489173e-06 0.000000e+00 6.865713e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 777 CB_Lyso_99 CD_Lyso_100 1 0.000000e+00 1.916258e-05 ; 0.404456 -1.916258e-05 8.386919e-02 3.047526e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 778 CB_Lyso_99 C_Lyso_100 1 0.000000e+00 4.396525e-06 ; 0.357761 -4.396525e-06 2.664682e-03 5.999089e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 779 + CB_Lyso_99 O_Lyso_100 1 0.000000e+00 1.456213e-06 ; 0.326289 -1.456213e-06 0.000000e+00 2.556667e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 780 + CB_Lyso_99 N_Lyso_101 1 0.000000e+00 2.562630e-06 ; 0.342024 -2.562630e-06 0.000000e+00 1.259287e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 770 781 + CB_Lyso_99 CA_Lyso_101 1 0.000000e+00 2.086303e-05 ; 0.407332 -2.086303e-05 0.000000e+00 1.576015e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 782 + CB_Lyso_99 CB_Lyso_101 1 0.000000e+00 9.799506e-06 ; 0.382473 -9.799506e-06 0.000000e+00 8.614366e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 783 + CB_Lyso_99 CG_Lyso_101 1 0.000000e+00 3.616284e-06 ; 0.351983 -3.616284e-06 0.000000e+00 4.307072e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 784 + CB_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.403886e-06 ; 0.350212 -3.403886e-06 0.000000e+00 4.154725e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 785 + CB_Lyso_99 ND2_Lyso_101 1 0.000000e+00 1.003047e-05 ; 0.383216 -1.003047e-05 0.000000e+00 5.546478e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 770 786 + CB_Lyso_99 C_Lyso_101 1 0.000000e+00 3.069417e-06 ; 0.347207 -3.069417e-06 0.000000e+00 3.824539e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 787 + CB_Lyso_99 O_Lyso_101 1 0.000000e+00 2.507256e-06 ; 0.341402 -2.507256e-06 0.000000e+00 5.237612e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 788 + CB_Lyso_99 N_Lyso_102 1 0.000000e+00 3.301590e-06 ; 0.349323 -3.301590e-06 0.000000e+00 5.461907e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 770 789 CB_Lyso_99 CA_Lyso_102 1 0.000000e+00 1.697793e-04 ; 0.485092 -1.697793e-04 1.248407e-02 2.210673e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 790 CB_Lyso_99 CB_Lyso_102 1 7.359592e-03 9.012671e-05 ; 0.480102 1.502429e-01 2.751097e-01 1.527320e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 791 CB_Lyso_99 CG_Lyso_102 1 0.000000e+00 2.074691e-04 ; 0.493264 -2.074691e-04 4.201295e-02 1.737900e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 792 CB_Lyso_99 SD_Lyso_102 1 0.000000e+00 6.789748e-05 ; 0.449422 -6.789748e-05 3.028723e-02 9.455563e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 770 793 CB_Lyso_99 CE_Lyso_102 1 0.000000e+00 1.852147e-05 ; 0.403311 -1.852147e-05 1.421730e-02 1.416551e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 794 + CB_Lyso_99 C_Lyso_102 1 0.000000e+00 4.923102e-06 ; 0.361149 -4.923102e-06 0.000000e+00 1.892600e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 770 795 + CB_Lyso_99 O_Lyso_102 1 0.000000e+00 1.615628e-06 ; 0.329126 -1.615628e-06 0.000000e+00 2.341722e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 770 796 + CB_Lyso_99 CA_Lyso_103 1 0.000000e+00 2.533023e-05 ; 0.413971 -2.533023e-05 0.000000e+00 2.234735e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 798 CB_Lyso_99 CB_Lyso_103 1 0.000000e+00 4.747582e-04 ; 0.528493 -4.747582e-04 1.257124e-02 3.938733e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 799 CB_Lyso_99 CG1_Lyso_103 1 6.175736e-03 6.832836e-05 ; 0.472047 1.395457e-01 7.762895e-02 5.294732e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 800 CB_Lyso_99 CG2_Lyso_103 1 6.175736e-03 6.832836e-05 ; 0.472047 1.395457e-01 7.762895e-02 5.294732e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 801 CB_Lyso_99 CB_Lyso_111 1 8.437222e-03 1.494098e-04 ; 0.510540 1.191132e-01 1.425788e-02 5.001250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 858 CB_Lyso_99 CG1_Lyso_111 1 3.912681e-03 2.819859e-05 ; 0.439500 1.357255e-01 1.962836e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 859 CB_Lyso_99 CG2_Lyso_111 1 3.912681e-03 2.819859e-05 ; 0.439500 1.357255e-01 1.962836e-02 2.501250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 860 - CB_Lyso_99 CB_Lyso_118 1 0.000000e+00 1.441834e-05 ; 0.394981 -1.441834e-05 2.777825e-04 7.715000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 770 906 CB_Lyso_99 CG_Lyso_118 1 5.107743e-03 5.247860e-05 ; 0.466257 1.242842e-01 1.574957e-02 9.391750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 770 907 CB_Lyso_99 CD1_Lyso_118 1 1.903286e-03 6.054566e-06 ; 0.383498 1.495771e-01 2.562367e-02 9.997250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 908 CB_Lyso_99 CD2_Lyso_118 1 1.903286e-03 6.054566e-06 ; 0.383498 1.495771e-01 2.562367e-02 9.997250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 770 909 @@ -45997,7 +51458,11 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_99 N_Lyso_101 1 0.000000e+00 1.167842e-06 ; 0.320343 -1.167842e-06 1.000000e+00 9.871855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 771 781 C_Lyso_99 CA_Lyso_101 1 0.000000e+00 4.267097e-06 ; 0.356871 -4.267097e-06 1.000000e+00 8.987912e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 771 782 C_Lyso_99 CB_Lyso_101 1 0.000000e+00 1.162111e-05 ; 0.387945 -1.162111e-05 8.389005e-01 2.493245e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 771 783 + C_Lyso_99 CG_Lyso_101 1 0.000000e+00 1.812845e-06 ; 0.332300 -1.812845e-06 0.000000e+00 7.594592e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 771 784 + C_Lyso_99 OD1_Lyso_101 1 0.000000e+00 6.517900e-07 ; 0.305147 -6.517900e-07 0.000000e+00 6.323696e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 771 785 + C_Lyso_99 ND2_Lyso_101 1 0.000000e+00 2.462939e-06 ; 0.340895 -2.462939e-06 0.000000e+00 9.202749e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 771 786 C_Lyso_99 C_Lyso_101 1 2.734125e-03 1.223229e-05 ; 0.405927 1.527808e-01 9.934075e-01 5.252219e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 771 787 + C_Lyso_99 O_Lyso_101 1 0.000000e+00 5.826240e-07 ; 0.302308 -5.826240e-07 0.000000e+00 4.308725e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 771 788 C_Lyso_99 N_Lyso_102 1 1.630073e-03 2.494795e-06 ; 0.339473 2.662684e-01 1.000000e+00 5.953915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 771 789 C_Lyso_99 CA_Lyso_102 1 4.137095e-03 1.751360e-05 ; 0.402204 2.443181e-01 9.999826e-01 9.083077e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 771 790 C_Lyso_99 CB_Lyso_102 1 3.335582e-03 1.081826e-05 ; 0.384737 2.571142e-01 9.999762e-01 7.100580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 771 791 @@ -46012,18 +51477,19 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 C_Lyso_99 CG2_Lyso_103 1 5.152778e-03 1.984173e-05 ; 0.395904 3.345364e-01 9.002038e-01 1.102465e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 801 C_Lyso_99 CG1_Lyso_111 1 2.995389e-03 1.804011e-05 ; 0.426544 1.243390e-01 1.576619e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 859 C_Lyso_99 CG2_Lyso_111 1 2.995389e-03 1.804011e-05 ; 0.426544 1.243390e-01 1.576619e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 860 - C_Lyso_99 CD1_Lyso_118 1 0.000000e+00 7.322544e-06 ; 0.373298 -7.322544e-06 3.959500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 908 - C_Lyso_99 CD2_Lyso_118 1 0.000000e+00 7.322544e-06 ; 0.373298 -7.322544e-06 3.959500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 771 909 O_Lyso_99 O_Lyso_99 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 772 O_Lyso_99 CB_Lyso_100 1 0.000000e+00 2.629309e-05 ; 0.415260 -2.629309e-05 9.999756e-01 9.999993e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 775 O_Lyso_99 CG1_Lyso_100 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.617502e-01 5.244004e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 772 776 + O_Lyso_99 CG2_Lyso_100 1 0.000000e+00 4.055836e-06 ; 0.355364 -4.055836e-06 0.000000e+00 2.479442e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 777 O_Lyso_99 CD_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.016876e-01 1.388269e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 778 O_Lyso_99 C_Lyso_100 1 0.000000e+00 4.744293e-07 ; 0.297176 -4.744293e-07 1.000000e+00 9.959067e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 779 O_Lyso_99 O_Lyso_100 1 0.000000e+00 1.783377e-06 ; 0.331846 -1.783377e-06 9.999911e-01 9.498364e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 780 O_Lyso_99 N_Lyso_101 1 0.000000e+00 1.760847e-06 ; 0.331495 -1.760847e-06 9.995590e-01 8.087128e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 772 781 O_Lyso_99 CA_Lyso_101 1 0.000000e+00 3.894248e-06 ; 0.354162 -3.894248e-06 9.988392e-01 6.313654e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 782 O_Lyso_99 CB_Lyso_101 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.619456e-02 2.414638e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 772 783 - O_Lyso_99 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 785 + O_Lyso_99 CG_Lyso_101 1 0.000000e+00 8.578719e-07 ; 0.312214 -8.578719e-07 0.000000e+00 1.372381e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 784 + O_Lyso_99 OD1_Lyso_101 1 0.000000e+00 1.162927e-05 ; 0.387968 -1.162927e-05 0.000000e+00 2.900750e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 785 + O_Lyso_99 ND2_Lyso_101 1 0.000000e+00 2.914702e-06 ; 0.345713 -2.914702e-06 0.000000e+00 1.295476e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 772 786 O_Lyso_99 C_Lyso_101 1 1.462483e-03 3.032423e-06 ; 0.357094 1.763324e-01 9.656414e-01 3.244971e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 787 O_Lyso_99 O_Lyso_101 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.740626e-01 1.248508e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 772 788 O_Lyso_99 N_Lyso_102 1 4.628917e-04 2.142957e-07 ; 0.278135 2.499686e-01 9.999885e-01 8.147320e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 772 789 @@ -46039,7 +51505,6 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 O_Lyso_99 CB_Lyso_103 1 1.481124e-03 1.626389e-06 ; 0.321197 3.372085e-01 1.000000e+00 1.520400e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 772 799 O_Lyso_99 CG1_Lyso_103 1 1.082933e-03 9.091329e-07 ; 0.307141 3.224895e-01 9.256774e-01 1.868202e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 800 O_Lyso_99 CG2_Lyso_103 1 1.082933e-03 9.091329e-07 ; 0.307141 3.224895e-01 9.256774e-01 1.868202e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 772 801 - O_Lyso_99 C_Lyso_103 1 0.000000e+00 1.316071e-06 ; 0.323549 -1.316071e-06 3.006000e-05 7.236250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 772 802 O_Lyso_99 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 803 O_Lyso_99 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 814 O_Lyso_99 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 772 820 @@ -46123,24 +51588,33 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 N_Lyso_100 CD_Lyso_100 1 0.000000e+00 5.820311e-06 ; 0.366223 -5.820311e-06 9.998035e-01 9.451514e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 778 N_Lyso_100 CA_Lyso_101 1 0.000000e+00 4.053807e-06 ; 0.355349 -4.053807e-06 9.999716e-01 9.999444e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 782 N_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.938448e-06 ; 0.361243 -4.938448e-06 7.646542e-01 2.209076e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 783 + N_Lyso_100 CG_Lyso_101 1 0.000000e+00 7.533006e-07 ; 0.308850 -7.533006e-07 0.000000e+00 2.394611e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 773 784 + N_Lyso_100 OD1_Lyso_101 1 0.000000e+00 3.273832e-07 ; 0.288130 -3.273832e-07 0.000000e+00 2.303931e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 773 785 + N_Lyso_100 ND2_Lyso_101 1 0.000000e+00 9.392745e-07 ; 0.314581 -9.392745e-07 0.000000e+00 3.289725e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 773 786 N_Lyso_100 C_Lyso_101 1 2.277602e-03 1.145828e-05 ; 0.413943 1.131817e-01 3.886909e-01 4.402993e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 773 787 + N_Lyso_100 O_Lyso_101 1 0.000000e+00 2.291519e-07 ; 0.279690 -2.291519e-07 0.000000e+00 1.813526e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 773 788 N_Lyso_100 N_Lyso_102 1 3.742058e-03 1.207029e-05 ; 0.384386 2.900302e-01 7.427446e-01 2.799400e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 773 789 N_Lyso_100 CA_Lyso_102 1 1.328148e-02 1.394689e-04 ; 0.467956 3.161955e-01 6.585319e-01 1.500167e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 790 N_Lyso_100 CB_Lyso_102 1 4.566172e-03 3.653056e-05 ; 0.447216 1.426883e-01 2.244250e-02 7.902550e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 791 - N_Lyso_100 CG_Lyso_102 1 0.000000e+00 5.574352e-06 ; 0.364908 -5.574352e-06 4.913500e-05 1.168362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 773 792 N_Lyso_100 N_Lyso_103 1 2.473785e-03 9.732889e-06 ; 0.397326 1.571890e-01 2.966562e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 773 797 N_Lyso_100 CA_Lyso_103 1 1.166019e-02 1.311486e-04 ; 0.473343 2.591718e-01 2.111158e-01 4.375000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 798 N_Lyso_100 CB_Lyso_103 1 9.441659e-03 6.720106e-05 ; 0.438586 3.316351e-01 8.513235e-01 1.707725e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 773 799 N_Lyso_100 CG1_Lyso_103 1 3.636861e-03 1.669908e-05 ; 0.407688 1.980163e-01 6.507974e-02 3.746275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 800 N_Lyso_100 CG2_Lyso_103 1 3.636861e-03 1.669908e-05 ; 0.407688 1.980163e-01 6.507974e-02 3.746275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 773 801 CA_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.933444e-05 ; 0.437619 -4.933444e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 783 + CA_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.447955e-05 ; 0.395121 -1.447955e-05 0.000000e+00 6.262790e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 784 + CA_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.254446e-06 ; 0.356783 -4.254446e-06 0.000000e+00 3.132854e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 785 + CA_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.426401e-05 ; 0.394627 -1.426401e-05 0.000000e+00 3.392596e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 774 786 CA_Lyso_100 C_Lyso_101 1 0.000000e+00 8.461098e-06 ; 0.377821 -8.461098e-06 1.000000e+00 9.999973e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 787 CA_Lyso_100 O_Lyso_101 1 0.000000e+00 4.387288e-05 ; 0.433361 -4.387288e-05 1.394731e-01 7.325455e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 788 CA_Lyso_100 N_Lyso_102 1 0.000000e+00 2.609148e-06 ; 0.342538 -2.609148e-06 9.999831e-01 3.970328e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 774 789 CA_Lyso_100 CA_Lyso_102 1 0.000000e+00 1.725577e-05 ; 0.400939 -1.725577e-05 1.000000e+00 3.770087e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 790 CA_Lyso_100 CB_Lyso_102 1 9.668799e-03 1.993915e-04 ; 0.523668 1.172137e-01 8.141104e-01 8.533590e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 791 CA_Lyso_100 CG_Lyso_102 1 0.000000e+00 2.204133e-05 ; 0.409201 -2.204133e-05 2.297517e-03 1.104530e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 774 792 + CA_Lyso_100 SD_Lyso_102 1 0.000000e+00 6.024397e-06 ; 0.367276 -6.024397e-06 0.000000e+00 1.334835e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 774 793 + CA_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.508070e-05 ; 0.396462 -1.508070e-05 0.000000e+00 3.308623e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 794 CA_Lyso_100 C_Lyso_102 1 1.156786e-02 1.425585e-04 ; 0.480607 2.346676e-01 9.304866e-01 1.017653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 795 + CA_Lyso_100 O_Lyso_102 1 0.000000e+00 1.997604e-06 ; 0.334998 -1.997604e-06 0.000000e+00 1.634407e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 774 796 CA_Lyso_100 N_Lyso_103 1 5.314548e-03 2.076796e-05 ; 0.396876 3.399999e-01 9.999973e-01 9.499525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 774 797 CA_Lyso_100 CA_Lyso_103 1 8.205722e-03 6.234228e-05 ; 0.443382 2.700169e-01 1.000000e+00 5.539575e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 798 CA_Lyso_100 CB_Lyso_103 1 3.342917e-03 1.138666e-05 ; 0.387893 2.453550e-01 9.999969e-01 8.903762e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 774 799 @@ -46156,19 +51630,26 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CA_Lyso_100 CE1_Lyso_104 1 1.215124e-02 1.459741e-04 ; 0.478567 2.528749e-01 1.870242e-01 8.894275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 810 CA_Lyso_100 CE2_Lyso_104 1 1.215124e-02 1.459741e-04 ; 0.478567 2.528749e-01 1.870242e-01 8.894275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 811 CA_Lyso_100 CZ_Lyso_104 1 5.767145e-03 7.483318e-05 ; 0.484755 1.111137e-01 1.222372e-02 1.134892e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 774 812 - CA_Lyso_100 CG1_Lyso_111 1 0.000000e+00 3.569820e-05 ; 0.425978 -3.569820e-05 5.333500e-05 2.465000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 859 - CA_Lyso_100 CG2_Lyso_111 1 0.000000e+00 3.569820e-05 ; 0.425978 -3.569820e-05 5.333500e-05 2.465000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 774 860 CB_Lyso_100 CA_Lyso_101 1 0.000000e+00 5.407168e-05 ; 0.440975 -5.407168e-05 1.000000e+00 9.999969e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 782 CB_Lyso_100 CB_Lyso_101 1 0.000000e+00 2.743948e-05 ; 0.416739 -2.743948e-05 1.000000e+00 9.062227e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 783 + CB_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.058374e-05 ; 0.384934 -1.058374e-05 0.000000e+00 1.008878e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 784 + CB_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.118189e-06 ; 0.355816 -4.118189e-06 0.000000e+00 6.100979e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 785 + CB_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.193385e-05 ; 0.388805 -1.193385e-05 0.000000e+00 6.759159e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 775 786 CB_Lyso_100 C_Lyso_101 1 0.000000e+00 3.919513e-05 ; 0.429308 -3.919513e-05 7.275451e-01 7.567516e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 787 + CB_Lyso_100 O_Lyso_101 1 0.000000e+00 4.270484e-06 ; 0.356894 -4.270484e-06 0.000000e+00 3.590619e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 788 CB_Lyso_100 N_Lyso_102 1 0.000000e+00 5.680210e-06 ; 0.365480 -5.680210e-06 2.060980e-03 1.128309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 789 - CB_Lyso_100 CA_Lyso_102 1 0.000000e+00 5.686103e-05 ; 0.442827 -5.686103e-05 1.280950e-03 1.980760e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 790 - CB_Lyso_100 N_Lyso_103 1 0.000000e+00 7.930720e-06 ; 0.375788 -7.930720e-06 1.417777e-03 1.927702e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 797 + CB_Lyso_100 CA_Lyso_102 1 0.000000e+00 5.568212e-05 ; 0.442055 -5.568212e-05 1.280950e-03 1.980760e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 790 + CB_Lyso_100 CB_Lyso_102 1 0.000000e+00 2.386820e-05 ; 0.411925 -2.386820e-05 0.000000e+00 8.831095e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 791 + CB_Lyso_100 CG_Lyso_102 1 0.000000e+00 2.740405e-05 ; 0.416695 -2.740405e-05 0.000000e+00 1.060997e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 792 + CB_Lyso_100 SD_Lyso_102 1 0.000000e+00 8.597353e-06 ; 0.378324 -8.597353e-06 0.000000e+00 2.985593e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 775 793 + CB_Lyso_100 CE_Lyso_102 1 0.000000e+00 2.151757e-05 ; 0.408382 -2.151757e-05 0.000000e+00 6.180593e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 794 + CB_Lyso_100 C_Lyso_102 1 0.000000e+00 6.479308e-06 ; 0.369511 -6.479308e-06 0.000000e+00 1.965762e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 795 + CB_Lyso_100 O_Lyso_102 1 0.000000e+00 3.384210e-06 ; 0.350043 -3.384210e-06 0.000000e+00 2.736663e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 775 796 + CB_Lyso_100 N_Lyso_103 1 0.000000e+00 7.912001e-06 ; 0.375714 -7.912001e-06 1.417777e-03 1.927702e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 797 CB_Lyso_100 CA_Lyso_103 1 2.384391e-02 6.859127e-04 ; 0.553539 2.072174e-01 7.627232e-01 1.414677e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 798 CB_Lyso_100 CB_Lyso_103 1 1.255868e-02 1.802991e-04 ; 0.492994 2.186928e-01 9.926542e-01 1.476347e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 799 CB_Lyso_100 CG1_Lyso_103 1 5.044305e-03 3.742698e-05 ; 0.441635 1.699644e-01 3.535255e-01 1.342867e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 800 CB_Lyso_100 CG2_Lyso_103 1 5.044305e-03 3.742698e-05 ; 0.441635 1.699644e-01 3.535255e-01 1.342867e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 775 801 - CB_Lyso_100 N_Lyso_104 1 0.000000e+00 1.070493e-05 ; 0.385300 -1.070493e-05 9.651500e-05 3.632000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 775 804 CB_Lyso_100 CA_Lyso_104 1 1.774367e-02 6.129846e-04 ; 0.570691 1.284036e-01 1.704884e-02 7.871625e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 775 805 CB_Lyso_100 CB_Lyso_104 1 2.160293e-02 4.761705e-04 ; 0.529511 2.450206e-01 1.607904e-01 1.126752e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 775 806 CB_Lyso_100 CG_Lyso_104 1 1.049170e-02 1.483830e-04 ; 0.491764 1.854588e-01 5.110972e-02 2.048275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 775 807 @@ -46180,22 +51661,48 @@ CE2_Lyso_161 6 13.0190 0.0 A 0.000000e+00 2.598570e-06 CG1_Lyso_100 O_Lyso_100 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.802442e-01 9.808091e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 780 CG1_Lyso_100 N_Lyso_101 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.990775e-01 9.872931e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 776 781 CG1_Lyso_100 CA_Lyso_101 1 0.000000e+00 4.260002e-04 ; 0.523742 -4.260002e-04 3.748951e-01 6.725705e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 782 +CG1_Lyso_100 CB_Lyso_101 1 0.000000e+00 1.368802e-05 ; 0.393274 -1.368802e-05 0.000000e+00 1.313228e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 783 +CG1_Lyso_100 CG_Lyso_101 1 0.000000e+00 5.508971e-06 ; 0.364549 -5.508971e-06 0.000000e+00 3.773929e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 784 +CG1_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.007389e-06 ; 0.355008 -4.007389e-06 0.000000e+00 2.781296e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 785 +CG1_Lyso_100 ND2_Lyso_101 1 0.000000e+00 1.055528e-05 ; 0.384848 -1.055528e-05 0.000000e+00 2.730833e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 776 786 +CG1_Lyso_100 C_Lyso_101 1 0.000000e+00 6.076218e-06 ; 0.367538 -6.076218e-06 0.000000e+00 1.767456e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 787 +CG1_Lyso_100 O_Lyso_101 1 0.000000e+00 3.995626e-06 ; 0.354921 -3.995626e-06 0.000000e+00 1.150310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 788 +CG1_Lyso_100 N_Lyso_102 1 0.000000e+00 2.816740e-06 ; 0.344730 -2.816740e-06 0.000000e+00 3.434978e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 776 789 +CG1_Lyso_100 CA_Lyso_102 1 0.000000e+00 2.458858e-05 ; 0.412947 -2.458858e-05 0.000000e+00 7.699055e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 790 +CG1_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.263373e-05 ; 0.390656 -1.263373e-05 0.000000e+00 4.263341e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 791 +CG1_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.772070e-05 ; 0.401828 -1.772070e-05 0.000000e+00 4.910375e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 776 792 +CG1_Lyso_100 SD_Lyso_102 1 0.000000e+00 5.883924e-06 ; 0.366555 -5.883924e-06 0.000000e+00 1.969534e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 776 793 +CG1_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.493351e-05 ; 0.396138 -1.493351e-05 0.000000e+00 3.573786e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 794 +CG1_Lyso_100 C_Lyso_102 1 0.000000e+00 2.919397e-06 ; 0.345760 -2.919397e-06 0.000000e+00 9.014497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 795 +CG1_Lyso_100 O_Lyso_102 1 0.000000e+00 2.719941e-06 ; 0.343727 -2.719941e-06 0.000000e+00 1.204420e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 776 796 CG1_Lyso_100 CA_Lyso_103 1 0.000000e+00 7.692178e-06 ; 0.374833 -7.692178e-06 3.626752e-03 7.065252e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 798 CG1_Lyso_100 CB_Lyso_103 1 1.397677e-02 2.199795e-04 ; 0.500606 2.220096e-01 5.529865e-01 7.715902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 776 799 CG1_Lyso_100 CG1_Lyso_103 1 5.097960e-03 3.866879e-05 ; 0.443262 1.680243e-01 2.055972e-01 8.106670e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 800 CG1_Lyso_100 CG2_Lyso_103 1 5.097960e-03 3.866879e-05 ; 0.443262 1.680243e-01 2.055972e-01 8.106670e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 776 801 -CG1_Lyso_100 CG_Lyso_104 1 0.000000e+00 6.510270e-06 ; 0.369658 -6.510270e-06 1.200987e-03 3.545400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 807 CG1_Lyso_100 CZ_Lyso_104 1 0.000000e+00 6.514141e-06 ; 0.369676 -6.514141e-06 2.215515e-03 2.668715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 776 812 CG2_Lyso_100 O_Lyso_100 1 0.000000e+00 2.414130e-06 ; 0.340327 -2.414130e-06 9.999857e-01 9.388904e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 780 CG2_Lyso_100 N_Lyso_101 1 0.000000e+00 6.412681e-06 ; 0.369193 -6.412681e-06 9.999822e-01 9.857987e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 781 CG2_Lyso_100 CA_Lyso_101 1 0.000000e+00 3.374173e-05 ; 0.423982 -3.374173e-05 9.999932e-01 8.330372e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 782 CG2_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.618525e-05 ; 0.435220 -4.618525e-05 2.198245e-01 2.253937e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 783 -CG2_Lyso_100 C_Lyso_101 1 0.000000e+00 6.939999e-06 ; 0.371632 -6.939999e-06 1.625500e-04 4.118338e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 787 +CG2_Lyso_100 CG_Lyso_101 1 0.000000e+00 4.931856e-06 ; 0.361203 -4.931856e-06 0.000000e+00 4.739364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 784 +CG2_Lyso_100 OD1_Lyso_101 1 0.000000e+00 4.006295e-06 ; 0.355000 -4.006295e-06 0.000000e+00 3.505982e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 785 +CG2_Lyso_100 ND2_Lyso_101 1 0.000000e+00 9.665536e-06 ; 0.382034 -9.665536e-06 0.000000e+00 3.478293e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 777 786 +CG2_Lyso_100 C_Lyso_101 1 0.000000e+00 5.363764e-06 ; 0.363738 -5.363764e-06 1.625500e-04 4.118338e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 787 +CG2_Lyso_100 O_Lyso_101 1 0.000000e+00 3.295909e-06 ; 0.349273 -3.295909e-06 0.000000e+00 2.719409e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 788 +CG2_Lyso_100 N_Lyso_102 1 0.000000e+00 2.946543e-06 ; 0.346027 -2.946543e-06 0.000000e+00 1.006875e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 789 +CG2_Lyso_100 CA_Lyso_102 1 0.000000e+00 2.329486e-05 ; 0.411091 -2.329486e-05 0.000000e+00 1.870486e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 790 +CG2_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.297937e-05 ; 0.391535 -1.297937e-05 0.000000e+00 9.936123e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 791 +CG2_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.778061e-05 ; 0.401941 -1.778061e-05 0.000000e+00 1.070715e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 792 +CG2_Lyso_100 SD_Lyso_102 1 0.000000e+00 5.964038e-06 ; 0.366968 -5.964038e-06 0.000000e+00 4.203199e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 777 793 +CG2_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.504856e-05 ; 0.396392 -1.504856e-05 0.000000e+00 6.501609e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 794 +CG2_Lyso_100 C_Lyso_102 1 0.000000e+00 3.853909e-06 ; 0.353855 -3.853909e-06 0.000000e+00 2.663110e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 795 +CG2_Lyso_100 O_Lyso_102 1 0.000000e+00 6.930618e-06 ; 0.371590 -6.930618e-06 0.000000e+00 2.930928e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 796 +CG2_Lyso_100 N_Lyso_103 1 0.000000e+00 1.043828e-06 ; 0.317360 -1.043828e-06 0.000000e+00 6.120887e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 797 CG2_Lyso_100 CA_Lyso_103 1 0.000000e+00 1.270366e-04 ; 0.473508 -1.270366e-04 4.514632e-02 1.918909e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 798 CG2_Lyso_100 CB_Lyso_103 1 9.910595e-03 1.343237e-04 ; 0.488287 1.828046e-01 5.951018e-01 1.765626e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 799 CG2_Lyso_100 CG1_Lyso_103 1 2.584578e-03 1.457412e-05 ; 0.421890 1.145875e-01 1.419750e-01 1.565336e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 800 CG2_Lyso_100 CG2_Lyso_103 1 2.584578e-03 1.457412e-05 ; 0.421890 1.145875e-01 1.419750e-01 1.565336e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 777 801 -CG2_Lyso_100 N_Lyso_104 1 0.000000e+00 2.789584e-06 ; 0.344452 -2.789584e-06 1.289130e-03 2.791150e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 777 804 +CG2_Lyso_100 O_Lyso_103 1 0.000000e+00 1.523802e-06 ; 0.327525 -1.523802e-06 0.000000e+00 1.570562e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 777 803 CG2_Lyso_100 CA_Lyso_104 1 1.835090e-02 3.595453e-04 ; 0.519218 2.341538e-01 1.413653e-01 1.561443e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 777 805 CG2_Lyso_100 CB_Lyso_104 1 1.248853e-02 1.322093e-04 ; 0.468589 2.949176e-01 5.993490e-01 2.056182e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 777 806 CG2_Lyso_100 CG_Lyso_104 1 7.317315e-03 4.234802e-05 ; 0.423721 3.160898e-01 6.312231e-01 7.115250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 807 @@ -46206,24 +51713,46 @@ CG2_Lyso_100 CE2_Lyso_104 1 9.551681e-04 9.513854e-07 ; 0.316019 2.397414e- CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e-01 5.037573e-01 5.098425e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 777 812 CD_Lyso_100 C_Lyso_100 1 0.000000e+00 2.169211e-05 ; 0.408657 -2.169211e-05 8.552457e-01 9.499149e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 779 CD_Lyso_100 O_Lyso_100 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 2.687493e-01 2.324393e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 780 - CD_Lyso_100 N_Lyso_101 1 0.000000e+00 6.027558e-06 ; 0.367292 -6.027558e-06 1.489975e-04 2.415857e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 781 + CD_Lyso_100 N_Lyso_101 1 0.000000e+00 5.076250e-06 ; 0.362072 -5.076250e-06 1.489975e-04 2.415857e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 781 + CD_Lyso_100 CA_Lyso_101 1 0.000000e+00 2.185298e-05 ; 0.408908 -2.185298e-05 0.000000e+00 1.543465e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 782 + CD_Lyso_100 CB_Lyso_101 1 0.000000e+00 8.144105e-06 ; 0.376620 -8.144105e-06 0.000000e+00 2.361957e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 783 + CD_Lyso_100 CG_Lyso_101 1 0.000000e+00 2.567947e-06 ; 0.342084 -2.567947e-06 0.000000e+00 9.929492e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 784 + CD_Lyso_100 OD1_Lyso_101 1 0.000000e+00 3.334672e-06 ; 0.349613 -3.334672e-06 0.000000e+00 1.114945e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 785 + CD_Lyso_100 ND2_Lyso_101 1 0.000000e+00 5.027004e-06 ; 0.361778 -5.027004e-06 0.000000e+00 1.191630e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 778 786 + CD_Lyso_100 C_Lyso_101 1 0.000000e+00 2.993848e-06 ; 0.346486 -2.993848e-06 0.000000e+00 3.037141e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 787 + CD_Lyso_100 O_Lyso_101 1 0.000000e+00 1.815273e-06 ; 0.332337 -1.815273e-06 0.000000e+00 3.939476e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 788 + CD_Lyso_100 N_Lyso_102 1 0.000000e+00 1.079271e-06 ; 0.318244 -1.079271e-06 0.000000e+00 6.449102e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 778 789 + CD_Lyso_100 CA_Lyso_102 1 0.000000e+00 1.332412e-05 ; 0.392392 -1.332412e-05 0.000000e+00 2.364642e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 790 + CD_Lyso_100 CB_Lyso_102 1 0.000000e+00 8.975958e-06 ; 0.379685 -8.975958e-06 0.000000e+00 2.102992e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 791 + CD_Lyso_100 CG_Lyso_102 1 0.000000e+00 1.007804e-05 ; 0.383367 -1.007804e-05 0.000000e+00 3.050257e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 792 + CD_Lyso_100 SD_Lyso_102 1 0.000000e+00 6.069249e-06 ; 0.367503 -6.069249e-06 0.000000e+00 1.738401e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 778 793 + CD_Lyso_100 CE_Lyso_102 1 0.000000e+00 1.270805e-05 ; 0.390847 -1.270805e-05 0.000000e+00 3.403686e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 794 + CD_Lyso_100 C_Lyso_102 1 0.000000e+00 5.650431e-06 ; 0.365320 -5.650431e-06 0.000000e+00 5.180047e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 795 + CD_Lyso_100 O_Lyso_102 1 0.000000e+00 2.112234e-06 ; 0.336559 -2.112234e-06 0.000000e+00 8.872072e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 778 796 CD_Lyso_100 CA_Lyso_103 1 8.358447e-03 1.438977e-04 ; 0.508145 1.213772e-01 7.493401e-02 7.249912e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 798 CD_Lyso_100 CB_Lyso_103 1 4.485472e-03 2.482810e-05 ; 0.420587 2.025876e-01 4.254889e-01 8.627197e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 799 CD_Lyso_100 CG1_Lyso_103 1 1.725355e-03 4.111079e-06 ; 0.365465 1.810261e-01 2.663590e-01 8.177820e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 800 CD_Lyso_100 CG2_Lyso_103 1 1.725355e-03 4.111079e-06 ; 0.365465 1.810261e-01 2.663590e-01 8.177820e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 778 801 - CD_Lyso_100 CG_Lyso_104 1 0.000000e+00 8.190499e-06 ; 0.376799 -8.190499e-06 1.190750e-05 9.229325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 807 + CD_Lyso_100 CA_Lyso_104 1 0.000000e+00 2.404692e-05 ; 0.412181 -2.404692e-05 0.000000e+00 1.568980e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 778 805 + CD_Lyso_100 CB_Lyso_104 1 0.000000e+00 1.209706e-05 ; 0.389245 -1.209706e-05 0.000000e+00 1.999902e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 778 806 CD_Lyso_100 CD1_Lyso_104 1 2.324666e-03 1.614698e-05 ; 0.436806 8.367000e-02 1.068274e-02 2.135280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 808 CD_Lyso_100 CD2_Lyso_104 1 2.324666e-03 1.614698e-05 ; 0.436806 8.367000e-02 1.068274e-02 2.135280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 809 CD_Lyso_100 CE1_Lyso_104 1 1.889682e-03 1.207699e-05 ; 0.430786 7.391948e-02 1.708733e-02 4.120322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 810 CD_Lyso_100 CE2_Lyso_104 1 1.889682e-03 1.207699e-05 ; 0.430786 7.391948e-02 1.708733e-02 4.120322e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 811 CD_Lyso_100 CZ_Lyso_104 1 0.000000e+00 5.175180e-06 ; 0.362655 -5.175180e-06 2.755370e-03 5.130503e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 778 812 + CD_Lyso_100 NE2_Lyso_105 1 0.000000e+00 4.787618e-06 ; 0.360310 -4.787618e-06 0.000000e+00 1.573780e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 778 821 C_Lyso_100 CG_Lyso_101 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.541351e-01 9.413737e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 784 + C_Lyso_100 OD1_Lyso_101 1 0.000000e+00 1.251323e-06 ; 0.322192 -1.251323e-06 0.000000e+00 4.021458e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 785 + C_Lyso_100 ND2_Lyso_101 1 0.000000e+00 4.807461e-06 ; 0.360434 -4.807461e-06 0.000000e+00 4.951359e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 779 786 C_Lyso_100 O_Lyso_101 1 0.000000e+00 4.174923e-06 ; 0.356222 -4.174923e-06 9.999688e-01 9.251192e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 788 C_Lyso_100 N_Lyso_102 1 0.000000e+00 6.574356e-07 ; 0.305366 -6.574356e-07 1.000000e+00 9.391815e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 779 789 C_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.154115e-06 ; 0.347995 -3.154115e-06 9.999995e-01 7.372705e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 790 C_Lyso_100 CB_Lyso_102 1 0.000000e+00 1.287227e-05 ; 0.391265 -1.287227e-05 5.967792e-01 1.722374e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 791 - C_Lyso_100 CG_Lyso_102 1 0.000000e+00 8.118552e-06 ; 0.376522 -8.118552e-06 1.052575e-04 1.607505e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 792 + C_Lyso_100 CG_Lyso_102 1 0.000000e+00 5.585350e-06 ; 0.364968 -5.585350e-06 1.052575e-04 1.607505e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 779 792 + C_Lyso_100 SD_Lyso_102 1 0.000000e+00 1.488550e-06 ; 0.326886 -1.488550e-06 0.000000e+00 1.588529e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 779 793 + C_Lyso_100 CE_Lyso_102 1 0.000000e+00 2.666887e-06 ; 0.343163 -2.666887e-06 0.000000e+00 2.171482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 779 794 C_Lyso_100 C_Lyso_102 1 3.493406e-03 1.439837e-05 ; 0.400415 2.118971e-01 9.991078e-01 1.693535e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 795 + C_Lyso_100 O_Lyso_102 1 0.000000e+00 3.908728e-07 ; 0.292417 -3.908728e-07 0.000000e+00 1.409054e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 779 796 C_Lyso_100 N_Lyso_103 1 1.927560e-03 2.731975e-06 ; 0.335154 3.400000e-01 1.000000e+00 1.294227e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 779 797 C_Lyso_100 CA_Lyso_103 1 4.846831e-03 1.893973e-05 ; 0.396874 3.100859e-01 9.999612e-01 2.562147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 798 C_Lyso_100 CB_Lyso_103 1 3.766871e-03 1.228886e-05 ; 0.385113 2.886623e-01 9.999937e-01 3.869500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 779 799 @@ -46240,12 +51769,17 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- C_Lyso_100 CE2_Lyso_104 1 4.280979e-03 2.053864e-05 ; 0.410681 2.230768e-01 1.054087e-01 9.620500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 779 811 O_Lyso_100 O_Lyso_100 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 780 O_Lyso_100 CB_Lyso_101 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999938e-01 9.999531e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 783 - O_Lyso_100 OD1_Lyso_101 1 0.000000e+00 9.218069e-06 ; 0.380528 -9.218069e-06 9.655875e-04 5.000114e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 785 + O_Lyso_100 CG_Lyso_101 1 0.000000e+00 1.450668e-06 ; 0.326185 -1.450668e-06 0.000000e+00 3.825510e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 784 + O_Lyso_100 OD1_Lyso_101 1 0.000000e+00 9.034526e-06 ; 0.379891 -9.034526e-06 9.655875e-04 5.000114e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 785 + O_Lyso_100 ND2_Lyso_101 1 0.000000e+00 3.189262e-06 ; 0.348317 -3.189262e-06 0.000000e+00 2.055372e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 780 786 O_Lyso_100 C_Lyso_101 1 0.000000e+00 3.748599e-07 ; 0.291400 -3.748599e-07 9.999694e-01 9.805816e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 787 O_Lyso_100 O_Lyso_101 1 0.000000e+00 2.269649e-06 ; 0.338582 -2.269649e-06 1.000000e+00 8.739007e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 788 O_Lyso_100 N_Lyso_102 1 0.000000e+00 1.532730e-06 ; 0.327684 -1.532730e-06 9.999955e-01 6.015276e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 780 789 O_Lyso_100 CA_Lyso_102 1 0.000000e+00 3.216405e-06 ; 0.348563 -3.216405e-06 9.999843e-01 4.567807e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 780 790 O_Lyso_100 CB_Lyso_102 1 0.000000e+00 2.044388e-06 ; 0.335645 -2.044388e-06 3.111485e-03 1.890243e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 791 + O_Lyso_100 CG_Lyso_102 1 0.000000e+00 4.369722e-06 ; 0.357578 -4.369722e-06 0.000000e+00 1.922791e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 780 792 + O_Lyso_100 SD_Lyso_102 1 0.000000e+00 1.964373e-06 ; 0.334530 -1.964373e-06 0.000000e+00 3.517594e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 780 793 + O_Lyso_100 CE_Lyso_102 1 0.000000e+00 4.508034e-06 ; 0.358508 -4.508034e-06 0.000000e+00 4.667981e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 780 794 O_Lyso_100 C_Lyso_102 1 1.566837e-03 2.757200e-06 ; 0.347462 2.225970e-01 9.979862e-01 1.376854e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 795 O_Lyso_100 O_Lyso_102 1 3.207357e-03 1.911954e-05 ; 0.425816 1.345108e-01 7.459447e-01 5.605366e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 780 796 O_Lyso_100 N_Lyso_103 1 4.818532e-04 2.016924e-07 ; 0.273503 2.877928e-01 1.000000e+00 3.934805e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 780 797 @@ -46264,7 +51798,6 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- O_Lyso_100 CE1_Lyso_104 1 2.515084e-03 6.428633e-06 ; 0.369767 2.459950e-01 1.638334e-01 3.743100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 810 O_Lyso_100 CE2_Lyso_104 1 2.515084e-03 6.428633e-06 ; 0.369767 2.459950e-01 1.638334e-01 3.743100e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 811 O_Lyso_100 CZ_Lyso_104 1 9.020418e-04 2.860548e-06 ; 0.383298 7.111219e-02 5.661247e-03 5.208050e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 812 - O_Lyso_100 C_Lyso_104 1 0.000000e+00 9.728565e-07 ; 0.315503 -9.728565e-07 4.542250e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 780 813 O_Lyso_100 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 814 O_Lyso_100 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 820 O_Lyso_100 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 780 823 @@ -46345,8 +51878,11 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- N_Lyso_101 ND2_Lyso_101 1 0.000000e+00 3.014895e-05 ; 0.420023 -3.014895e-05 6.371946e-01 8.709528e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 781 786 N_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.735959e-06 ; 0.352939 -3.735959e-06 9.999943e-01 9.999153e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 790 N_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.703149e-06 ; 0.365603 -5.703149e-06 3.808904e-01 1.869943e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 791 - N_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.054523e-06 ; 0.347066 -3.054523e-06 8.797825e-04 1.033219e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 792 + N_Lyso_101 CG_Lyso_102 1 0.000000e+00 2.777328e-06 ; 0.344325 -2.777328e-06 8.797825e-04 1.033219e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 781 792 + N_Lyso_101 SD_Lyso_102 1 0.000000e+00 7.335465e-07 ; 0.308167 -7.335465e-07 0.000000e+00 6.070247e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 781 793 + N_Lyso_101 CE_Lyso_102 1 0.000000e+00 3.170984e-06 ; 0.348150 -3.170984e-06 0.000000e+00 3.999912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 781 794 N_Lyso_101 C_Lyso_102 1 2.650024e-03 1.333136e-05 ; 0.413940 1.316937e-01 3.760909e-01 2.983542e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 781 795 + N_Lyso_101 O_Lyso_102 1 0.000000e+00 2.016916e-07 ; 0.276731 -2.016916e-07 0.000000e+00 1.224600e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 781 796 N_Lyso_101 N_Lyso_103 1 3.951877e-03 1.291139e-05 ; 0.385208 3.023944e-01 7.178869e-01 2.132820e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 781 797 N_Lyso_101 CA_Lyso_103 1 1.322728e-02 1.389252e-04 ; 0.467970 3.148477e-01 6.163147e-01 1.195995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 798 N_Lyso_101 CB_Lyso_103 1 1.102244e-02 1.176342e-04 ; 0.469219 2.582033e-01 3.002998e-01 2.088127e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 781 799 @@ -46362,6 +51898,8 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- N_Lyso_101 CE2_Lyso_104 1 1.180253e-03 4.911783e-06 ; 0.401061 7.090080e-02 5.638265e-03 2.088400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 781 811 CA_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.718847e-05 ; 0.443039 -5.718847e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 791 CA_Lyso_101 CG_Lyso_102 1 0.000000e+00 7.510547e-05 ; 0.453217 -7.510547e-05 8.116249e-01 8.641193e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 792 + CA_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.390313e-05 ; 0.393785 -1.390313e-05 0.000000e+00 9.334281e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 782 793 + CA_Lyso_101 CE_Lyso_102 1 0.000000e+00 1.759380e-05 ; 0.401587 -1.759380e-05 0.000000e+00 7.047433e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 794 CA_Lyso_101 C_Lyso_102 1 0.000000e+00 9.143103e-06 ; 0.380269 -9.143103e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 795 CA_Lyso_101 O_Lyso_102 1 0.000000e+00 5.100722e-05 ; 0.438836 -5.100722e-05 8.665614e-02 7.002536e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 782 796 CA_Lyso_101 N_Lyso_103 1 0.000000e+00 3.664533e-06 ; 0.352372 -3.664533e-06 1.000000e+00 4.414376e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 797 @@ -46370,6 +51908,7 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CA_Lyso_101 CG1_Lyso_103 1 0.000000e+00 1.544540e-04 ; 0.481282 -1.544540e-04 6.599353e-02 1.378317e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 800 CA_Lyso_101 CG2_Lyso_103 1 0.000000e+00 1.544540e-04 ; 0.481282 -1.544540e-04 6.599353e-02 1.378317e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 782 801 CA_Lyso_101 C_Lyso_103 1 1.064896e-02 1.430199e-04 ; 0.487545 1.982247e-01 7.630218e-01 1.682591e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 802 + CA_Lyso_101 O_Lyso_103 1 0.000000e+00 2.322380e-06 ; 0.339230 -2.322380e-06 0.000000e+00 2.622452e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 782 803 CA_Lyso_101 N_Lyso_104 1 6.074397e-03 2.834342e-05 ; 0.408782 3.254574e-01 9.999811e-01 1.906132e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 804 CA_Lyso_101 CA_Lyso_104 1 9.065607e-03 7.746882e-05 ; 0.452156 2.652204e-01 1.000000e+00 6.075205e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 782 805 CA_Lyso_101 CB_Lyso_104 1 3.409387e-03 1.091187e-05 ; 0.383887 2.663136e-01 9.999857e-01 5.948647e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 806 @@ -46378,12 +51917,11 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CA_Lyso_101 CD2_Lyso_104 1 5.219154e-03 2.534102e-05 ; 0.411501 2.687300e-01 4.153214e-01 2.358387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 809 CA_Lyso_101 CE1_Lyso_104 1 5.365331e-03 5.245132e-05 ; 0.462409 1.372071e-01 7.340716e-02 5.237240e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 810 CA_Lyso_101 CE2_Lyso_104 1 5.365331e-03 5.245132e-05 ; 0.462409 1.372071e-01 7.340716e-02 5.237240e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 811 - CA_Lyso_101 CZ_Lyso_104 1 0.000000e+00 1.601684e-05 ; 0.398457 -1.601684e-05 1.113920e-03 4.924065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 812 + CA_Lyso_101 CZ_Lyso_104 1 0.000000e+00 1.550340e-05 ; 0.397377 -1.550340e-05 1.113920e-03 4.924065e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 812 CA_Lyso_101 C_Lyso_104 1 1.671558e-02 2.428543e-04 ; 0.493974 2.876321e-01 3.650586e-01 5.168425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 813 CA_Lyso_101 N_Lyso_105 1 1.286508e-02 1.290265e-04 ; 0.464385 3.206904e-01 6.896530e-01 4.553250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 815 CA_Lyso_101 CA_Lyso_105 1 3.928188e-02 1.190258e-03 ; 0.558352 3.241034e-01 7.364654e-01 3.741675e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 782 816 CA_Lyso_101 CB_Lyso_105 1 2.670793e-02 5.586477e-04 ; 0.524908 3.192144e-01 6.703404e-01 2.918500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 817 - CA_Lyso_101 CG_Lyso_105 1 0.000000e+00 3.379304e-05 ; 0.424036 -3.379304e-05 9.590575e-04 6.104750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 782 818 CA_Lyso_101 NE_Lyso_145 1 8.774587e-03 9.687664e-05 ; 0.471881 1.986892e-01 6.592795e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 1142 CA_Lyso_101 CZ_Lyso_145 1 1.540647e-02 2.072445e-04 ; 0.487674 2.863278e-01 3.560107e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 782 1143 CA_Lyso_101 NH1_Lyso_145 1 6.702673e-03 3.307910e-05 ; 0.412621 3.395333e-01 9.910603e-01 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 782 1144 @@ -46394,15 +51932,27 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CB_Lyso_101 CA_Lyso_102 1 0.000000e+00 2.689371e-05 ; 0.416042 -2.689371e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 790 CB_Lyso_101 CB_Lyso_102 1 0.000000e+00 1.813106e-05 ; 0.402595 -1.813106e-05 9.699117e-01 5.113145e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 791 CB_Lyso_101 CG_Lyso_102 1 3.735642e-03 4.115128e-05 ; 0.471704 8.477876e-02 6.756732e-01 1.322035e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 792 + CB_Lyso_101 SD_Lyso_102 1 0.000000e+00 6.223466e-06 ; 0.368273 -6.223466e-06 0.000000e+00 1.272350e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 783 793 + CB_Lyso_101 CE_Lyso_102 1 0.000000e+00 7.884921e-06 ; 0.375607 -7.884921e-06 0.000000e+00 1.322203e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 794 CB_Lyso_101 C_Lyso_102 1 0.000000e+00 9.140213e-05 ; 0.460695 -9.140213e-05 3.178163e-02 5.838813e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 795 + CB_Lyso_101 O_Lyso_102 1 0.000000e+00 1.929560e-06 ; 0.334032 -1.929560e-06 0.000000e+00 2.273671e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 783 796 + CB_Lyso_101 N_Lyso_103 1 0.000000e+00 3.002851e-06 ; 0.346573 -3.002851e-06 0.000000e+00 9.072815e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 797 + CB_Lyso_101 CA_Lyso_103 1 0.000000e+00 2.556601e-05 ; 0.414291 -2.556601e-05 0.000000e+00 1.244681e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 798 + CB_Lyso_101 CB_Lyso_103 1 0.000000e+00 2.649969e-05 ; 0.415531 -2.649969e-05 0.000000e+00 9.395617e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 799 + CB_Lyso_101 CG1_Lyso_103 1 0.000000e+00 1.256783e-05 ; 0.390486 -1.256783e-05 0.000000e+00 5.753873e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 800 + CB_Lyso_101 CG2_Lyso_103 1 0.000000e+00 1.256783e-05 ; 0.390486 -1.256783e-05 0.000000e+00 5.753873e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 801 + CB_Lyso_101 C_Lyso_103 1 0.000000e+00 3.357350e-06 ; 0.349811 -3.357350e-06 0.000000e+00 2.056753e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 802 + CB_Lyso_101 O_Lyso_103 1 0.000000e+00 2.442021e-06 ; 0.340653 -2.442021e-06 0.000000e+00 3.209184e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 783 803 + CB_Lyso_101 N_Lyso_104 1 0.000000e+00 3.891516e-06 ; 0.354141 -3.891516e-06 0.000000e+00 2.114200e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 804 CB_Lyso_101 CA_Lyso_104 1 0.000000e+00 2.348201e-04 ; 0.498381 -2.348201e-04 2.481421e-02 9.673137e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 805 CB_Lyso_101 CB_Lyso_104 1 1.200184e-02 1.632077e-04 ; 0.488557 2.206454e-01 5.393339e-01 7.725560e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 806 + CB_Lyso_101 CG_Lyso_104 1 0.000000e+00 6.934281e-06 ; 0.371607 -6.934281e-06 0.000000e+00 2.678730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 807 CB_Lyso_101 CD1_Lyso_104 1 2.733878e-03 2.495306e-05 ; 0.457149 7.488151e-02 1.830790e-02 4.333670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 808 CB_Lyso_101 CD2_Lyso_104 1 2.733878e-03 2.495306e-05 ; 0.457149 7.488151e-02 1.830790e-02 4.333670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 809 - CB_Lyso_101 CE1_Lyso_104 1 0.000000e+00 8.245359e-06 ; 0.377008 -8.245359e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 810 - CB_Lyso_101 CE2_Lyso_104 1 0.000000e+00 8.245359e-06 ; 0.377008 -8.245359e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 811 - CB_Lyso_101 CB_Lyso_105 1 0.000000e+00 2.409891e-05 ; 0.412255 -2.409891e-05 3.671500e-05 7.251525e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 817 - CB_Lyso_101 CD_Lyso_145 1 0.000000e+00 1.971848e-05 ; 0.405421 -1.971848e-05 2.349725e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 1141 + CB_Lyso_101 CE1_Lyso_104 1 0.000000e+00 4.550545e-06 ; 0.358789 -4.550545e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 810 + CB_Lyso_101 CE2_Lyso_104 1 0.000000e+00 4.550545e-06 ; 0.358789 -4.550545e-06 3.170750e-05 7.533195e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 811 + CB_Lyso_101 CG_Lyso_105 1 0.000000e+00 1.600459e-05 ; 0.398432 -1.600459e-05 0.000000e+00 1.831217e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 783 818 + CB_Lyso_101 NE2_Lyso_105 1 0.000000e+00 6.886880e-06 ; 0.371394 -6.886880e-06 0.000000e+00 2.559187e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 783 821 CB_Lyso_101 NE_Lyso_145 1 5.980923e-03 4.767248e-05 ; 0.446941 1.875895e-01 5.324883e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 1142 CB_Lyso_101 CZ_Lyso_145 1 7.465649e-03 8.034838e-05 ; 0.469878 1.734195e-01 4.054074e-02 9.140000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 1143 CB_Lyso_101 NH1_Lyso_145 1 7.812366e-03 4.620593e-05 ; 0.425258 3.302231e-01 8.285041e-01 2.893250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 783 1144 @@ -46411,17 +51961,31 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CB_Lyso_101 CB_Lyso_149 1 1.605566e-02 1.910243e-04 ; 0.477797 3.373709e-01 9.506684e-01 2.499250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 783 1175 CB_Lyso_101 CG1_Lyso_149 1 3.491342e-03 8.966637e-06 ; 0.370061 3.398561e-01 9.972357e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 1176 CB_Lyso_101 CG2_Lyso_149 1 3.491342e-03 8.966637e-06 ; 0.370061 3.398561e-01 9.972357e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 783 1177 - CB_Lyso_101 CZ_Lyso_161 1 0.000000e+00 6.605635e-06 ; 0.370106 -6.605635e-06 1.088325e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 783 1271 CB_Lyso_101 OH_Lyso_161 1 4.086223e-03 2.341585e-05 ; 0.423024 1.782683e-01 4.450539e-02 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 783 1272 CG_Lyso_101 O_Lyso_101 1 0.000000e+00 1.914495e-06 ; 0.333814 -1.914495e-06 1.000000e+00 6.936196e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 788 CG_Lyso_101 N_Lyso_102 1 0.000000e+00 7.552246e-06 ; 0.374260 -7.552246e-06 1.000000e+00 8.291539e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 789 CG_Lyso_101 CA_Lyso_102 1 0.000000e+00 3.295652e-05 ; 0.423151 -3.295652e-05 9.987763e-01 4.608868e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 790 - CG_Lyso_101 CB_Lyso_102 1 0.000000e+00 5.247114e-06 ; 0.363073 -5.247114e-06 4.979725e-04 5.266690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 791 + CG_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.218511e-06 ; 0.356530 -4.218511e-06 4.979725e-04 5.266690e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 791 CG_Lyso_101 CG_Lyso_102 1 0.000000e+00 8.293274e-05 ; 0.456976 -8.293274e-05 8.056837e-03 2.961262e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 792 + CG_Lyso_101 SD_Lyso_102 1 0.000000e+00 3.103197e-06 ; 0.347523 -3.103197e-06 0.000000e+00 4.278927e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 784 793 + CG_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.146253e-06 ; 0.337008 -2.146253e-06 0.000000e+00 5.969420e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 794 + CG_Lyso_101 C_Lyso_102 1 0.000000e+00 2.098363e-06 ; 0.336375 -2.098363e-06 0.000000e+00 1.468022e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 795 + CG_Lyso_101 O_Lyso_102 1 0.000000e+00 7.564395e-07 ; 0.308957 -7.564395e-07 0.000000e+00 1.073087e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 796 + CG_Lyso_101 N_Lyso_103 1 0.000000e+00 7.756864e-07 ; 0.309604 -7.756864e-07 0.000000e+00 1.749920e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 797 + CG_Lyso_101 CA_Lyso_103 1 0.000000e+00 7.502337e-06 ; 0.374053 -7.502337e-06 0.000000e+00 3.459145e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 798 + CG_Lyso_101 CB_Lyso_103 1 0.000000e+00 8.080435e-06 ; 0.376374 -8.080435e-06 0.000000e+00 3.094301e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 799 + CG_Lyso_101 CG1_Lyso_103 1 0.000000e+00 3.251749e-06 ; 0.348880 -3.251749e-06 0.000000e+00 2.562164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 800 + CG_Lyso_101 CG2_Lyso_103 1 0.000000e+00 3.251749e-06 ; 0.348880 -3.251749e-06 0.000000e+00 2.562164e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 801 + CG_Lyso_101 C_Lyso_103 1 0.000000e+00 2.881135e-06 ; 0.345380 -2.881135e-06 0.000000e+00 2.934923e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 802 + CG_Lyso_101 O_Lyso_103 1 0.000000e+00 4.253625e-07 ; 0.294485 -4.253625e-07 0.000000e+00 9.130072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 784 803 + CG_Lyso_101 CA_Lyso_104 1 0.000000e+00 1.416889e-05 ; 0.394407 -1.416889e-05 0.000000e+00 2.522345e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 805 CG_Lyso_101 CB_Lyso_104 1 3.799047e-03 3.746945e-05 ; 0.463092 9.629682e-02 2.670695e-02 4.186725e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 806 - CG_Lyso_101 CD1_Lyso_104 1 0.000000e+00 4.143298e-06 ; 0.355996 -4.143298e-06 4.302750e-05 2.102847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 808 - CG_Lyso_101 CD2_Lyso_104 1 0.000000e+00 4.143298e-06 ; 0.355996 -4.143298e-06 4.302750e-05 2.102847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 809 - CG_Lyso_101 CB_Lyso_105 1 0.000000e+00 9.062447e-06 ; 0.379989 -9.062447e-06 8.603000e-05 2.058425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 817 + CG_Lyso_101 CD1_Lyso_104 1 0.000000e+00 2.733758e-06 ; 0.343872 -2.733758e-06 0.000000e+00 2.025110e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 808 + CG_Lyso_101 CD2_Lyso_104 1 0.000000e+00 2.733758e-06 ; 0.343872 -2.733758e-06 0.000000e+00 2.025110e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 809 + CG_Lyso_101 CE1_Lyso_104 1 0.000000e+00 3.079479e-06 ; 0.347301 -3.079479e-06 0.000000e+00 4.835852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 810 + CG_Lyso_101 CE2_Lyso_104 1 0.000000e+00 3.079479e-06 ; 0.347301 -3.079479e-06 0.000000e+00 4.835852e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 811 + CG_Lyso_101 CZ_Lyso_104 1 0.000000e+00 3.125788e-06 ; 0.347734 -3.125788e-06 0.000000e+00 5.433857e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 812 + CG_Lyso_101 NE2_Lyso_105 1 0.000000e+00 2.796028e-06 ; 0.344518 -2.796028e-06 0.000000e+00 2.376617e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 784 821 CG_Lyso_101 CG_Lyso_145 1 9.129407e-03 6.823041e-05 ; 0.442170 3.053846e-01 5.137126e-01 1.551750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 1140 CG_Lyso_101 CD_Lyso_145 1 1.012704e-02 8.222036e-05 ; 0.448314 3.118359e-01 5.816116e-01 2.500000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 784 1141 CG_Lyso_101 NE_Lyso_145 1 2.674473e-03 5.263251e-06 ; 0.353999 3.397523e-01 9.952443e-01 4.776000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 784 1142 @@ -46432,8 +51996,6 @@ CG2_Lyso_100 CZ_Lyso_104 1 1.879523e-03 3.699884e-06 ; 0.354016 2.386971e- CG_Lyso_101 CB_Lyso_149 1 1.153879e-02 9.955568e-05 ; 0.452881 3.343445e-01 8.968851e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 784 1175 CG_Lyso_101 CG1_Lyso_149 1 1.597326e-03 1.876874e-06 ; 0.324843 3.398538e-01 9.971913e-01 2.498000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 1176 CG_Lyso_101 CG2_Lyso_149 1 1.597326e-03 1.876874e-06 ; 0.324843 3.398538e-01 9.971913e-01 2.498000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 784 1177 - CG_Lyso_101 CE1_Lyso_161 1 0.000000e+00 3.545589e-06 ; 0.351405 -3.545589e-06 1.327775e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1269 - CG_Lyso_101 CE2_Lyso_161 1 0.000000e+00 3.545589e-06 ; 0.351405 -3.545589e-06 1.327775e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1270 CG_Lyso_101 CZ_Lyso_161 1 3.889116e-03 2.357811e-05 ; 0.427015 1.603736e-01 3.154040e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 784 1271 CG_Lyso_101 OH_Lyso_161 1 2.665011e-03 5.924338e-06 ; 0.361263 2.997079e-01 4.605532e-01 1.323250e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 784 1272 OD1_Lyso_101 OD1_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 785 @@ -46441,19 +52003,30 @@ OD1_Lyso_101 C_Lyso_101 1 0.000000e+00 3.334243e-07 ; 0.288569 -3.334243e- OD1_Lyso_101 O_Lyso_101 1 0.000000e+00 4.313827e-07 ; 0.294830 -4.313827e-07 9.999994e-01 5.392022e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 788 OD1_Lyso_101 N_Lyso_102 1 0.000000e+00 6.944471e-06 ; 0.371652 -6.944471e-06 9.747655e-01 2.995643e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 789 OD1_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.305743e-05 ; 0.391731 -1.305743e-05 9.354272e-01 2.505945e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 790 -OD1_Lyso_101 CB_Lyso_102 1 0.000000e+00 2.343129e-06 ; 0.339482 -2.343129e-06 1.729925e-04 3.305474e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 791 +OD1_Lyso_101 CB_Lyso_102 1 0.000000e+00 1.690058e-06 ; 0.330363 -1.690058e-06 1.729925e-04 3.305474e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 791 OD1_Lyso_101 CG_Lyso_102 1 0.000000e+00 3.652306e-06 ; 0.352274 -3.652306e-06 4.370908e-03 2.164133e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 792 -OD1_Lyso_101 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 796 -OD1_Lyso_101 O_Lyso_103 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 803 -OD1_Lyso_101 CA_Lyso_104 1 0.000000e+00 5.021157e-06 ; 0.361743 -5.021157e-06 6.637725e-04 2.603632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 805 +OD1_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.001464e-06 ; 0.316266 -1.001464e-06 0.000000e+00 4.765340e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 785 793 +OD1_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.713580e-06 ; 0.343660 -2.713580e-06 0.000000e+00 6.212122e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 794 +OD1_Lyso_101 C_Lyso_102 1 0.000000e+00 7.088425e-07 ; 0.307288 -7.088425e-07 0.000000e+00 8.942862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 795 +OD1_Lyso_101 O_Lyso_102 1 0.000000e+00 1.034657e-05 ; 0.384208 -1.034657e-05 0.000000e+00 2.023753e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 796 +OD1_Lyso_101 N_Lyso_103 1 0.000000e+00 3.497927e-07 ; 0.289724 -3.497927e-07 0.000000e+00 2.038936e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 797 +OD1_Lyso_101 CA_Lyso_103 1 0.000000e+00 2.871391e-06 ; 0.345282 -2.871391e-06 0.000000e+00 3.589348e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 798 +OD1_Lyso_101 CB_Lyso_103 1 0.000000e+00 4.427100e-06 ; 0.357967 -4.427100e-06 0.000000e+00 3.073990e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 799 +OD1_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.949269e-06 ; 0.346053 -2.949269e-06 0.000000e+00 2.205682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 800 +OD1_Lyso_101 CG2_Lyso_103 1 0.000000e+00 2.949269e-06 ; 0.346053 -2.949269e-06 0.000000e+00 2.205682e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 785 801 +OD1_Lyso_101 C_Lyso_103 1 0.000000e+00 9.473605e-07 ; 0.314806 -9.473605e-07 0.000000e+00 3.735802e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 802 +OD1_Lyso_101 O_Lyso_103 1 0.000000e+00 9.181727e-06 ; 0.380403 -9.181727e-06 0.000000e+00 2.410369e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 803 +OD1_Lyso_101 CA_Lyso_104 1 0.000000e+00 4.529102e-06 ; 0.358647 -4.529102e-06 6.637725e-04 2.603632e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 805 OD1_Lyso_101 CB_Lyso_104 1 1.887578e-03 8.159318e-06 ; 0.403607 1.091681e-01 2.510893e-02 3.072652e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 806 -OD1_Lyso_101 CD1_Lyso_104 1 0.000000e+00 1.083379e-06 ; 0.318345 -1.083379e-06 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 808 -OD1_Lyso_101 CD2_Lyso_104 1 0.000000e+00 1.083379e-06 ; 0.318345 -1.083379e-06 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 809 -OD1_Lyso_101 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 814 -OD1_Lyso_101 CA_Lyso_105 1 0.000000e+00 5.443797e-06 ; 0.364188 -5.443797e-06 1.887750e-04 2.142775e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 785 816 +OD1_Lyso_101 CD1_Lyso_104 1 0.000000e+00 8.695909e-07 ; 0.312567 -8.695909e-07 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 808 +OD1_Lyso_101 CD2_Lyso_104 1 0.000000e+00 8.695909e-07 ; 0.312567 -8.695909e-07 2.654950e-04 2.019147e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 809 +OD1_Lyso_101 CE1_Lyso_104 1 0.000000e+00 9.684616e-07 ; 0.315384 -9.684616e-07 0.000000e+00 4.414557e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 810 +OD1_Lyso_101 CE2_Lyso_104 1 0.000000e+00 9.684616e-07 ; 0.315384 -9.684616e-07 0.000000e+00 4.414557e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 811 +OD1_Lyso_101 CZ_Lyso_104 1 0.000000e+00 9.900344e-07 ; 0.315964 -9.900344e-07 0.000000e+00 5.236137e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 785 812 +OD1_Lyso_101 O_Lyso_104 1 0.000000e+00 3.062804e-06 ; 0.347144 -3.062804e-06 0.000000e+00 1.652387e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 814 OD1_Lyso_101 CB_Lyso_105 1 5.145999e-03 2.727955e-05 ; 0.417569 2.426846e-01 1.537226e-01 2.859025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 817 -OD1_Lyso_101 CG_Lyso_105 1 0.000000e+00 2.181720e-06 ; 0.337469 -2.181720e-06 8.405000e-04 7.055025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 818 OD1_Lyso_101 OE1_Lyso_105 1 5.015755e-03 2.328464e-05 ; 0.408434 2.701115e-01 6.806369e-01 3.763580e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 785 820 +OD1_Lyso_101 NE2_Lyso_105 1 0.000000e+00 8.680794e-07 ; 0.312522 -8.680794e-07 0.000000e+00 2.001530e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 785 821 OD1_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 823 OD1_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 831 OD1_Lyso_101 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 835 @@ -46507,7 +52080,6 @@ OD1_Lyso_101 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1128 OD1_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1133 OD1_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 785 1136 -OD1_Lyso_101 CB_Lyso_145 1 0.000000e+00 2.600416e-06 ; 0.342442 -2.600416e-06 2.159350e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1139 OD1_Lyso_101 CG_Lyso_145 1 3.032768e-03 7.045893e-06 ; 0.363929 3.263490e-01 7.689876e-01 4.560000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1140 OD1_Lyso_101 CD_Lyso_145 1 3.163499e-03 7.415712e-06 ; 0.364472 3.373826e-01 9.508812e-01 4.258750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 785 1141 OD1_Lyso_101 NE_Lyso_145 1 3.636486e-04 9.723551e-08 ; 0.253819 3.400000e-01 1.000000e+00 2.499000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 785 1142 @@ -46542,10 +52114,33 @@ OD1_Lyso_101 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- ND2_Lyso_101 C_Lyso_101 1 0.000000e+00 4.207646e-05 ; 0.431854 -4.207646e-05 9.999961e-01 9.436780e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 787 ND2_Lyso_101 O_Lyso_101 1 0.000000e+00 1.653117e-05 ; 0.399508 -1.653117e-05 1.024367e-01 2.449583e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 788 ND2_Lyso_101 N_Lyso_102 1 0.000000e+00 4.396302e-06 ; 0.357759 -4.396302e-06 3.108030e-03 4.006859e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 789 -ND2_Lyso_101 CA_Lyso_102 1 0.000000e+00 2.014640e-05 ; 0.406147 -2.014640e-05 1.328375e-04 2.949155e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 790 -ND2_Lyso_101 CB_Lyso_104 1 0.000000e+00 8.398447e-06 ; 0.377587 -8.398447e-06 6.243850e-04 5.288338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 806 -ND2_Lyso_101 CA_Lyso_145 1 0.000000e+00 1.407440e-05 ; 0.394187 -1.407440e-05 8.602025e-04 1.914750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 1138 -ND2_Lyso_101 CB_Lyso_145 1 0.000000e+00 8.209176e-06 ; 0.376870 -8.209176e-06 2.068750e-04 2.496750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1139 +ND2_Lyso_101 CA_Lyso_102 1 0.000000e+00 1.539291e-05 ; 0.397140 -1.539291e-05 1.328375e-04 2.949155e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 790 +ND2_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.742783e-06 ; 0.360028 -4.742783e-06 0.000000e+00 4.183488e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 791 +ND2_Lyso_101 CG_Lyso_102 1 0.000000e+00 8.918633e-06 ; 0.379482 -8.918633e-06 0.000000e+00 2.630202e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 792 +ND2_Lyso_101 SD_Lyso_102 1 0.000000e+00 2.577823e-06 ; 0.342193 -2.577823e-06 0.000000e+00 5.913640e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 786 793 +ND2_Lyso_101 CE_Lyso_102 1 0.000000e+00 5.321299e-06 ; 0.363498 -5.321299e-06 0.000000e+00 8.218810e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 794 +ND2_Lyso_101 C_Lyso_102 1 0.000000e+00 2.646707e-06 ; 0.342946 -2.646707e-06 0.000000e+00 1.030536e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 795 +ND2_Lyso_101 O_Lyso_102 1 0.000000e+00 2.496442e-06 ; 0.341279 -2.496442e-06 0.000000e+00 9.273798e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 796 +ND2_Lyso_101 N_Lyso_103 1 0.000000e+00 1.016384e-06 ; 0.316656 -1.016384e-06 0.000000e+00 2.481683e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 797 +ND2_Lyso_101 CA_Lyso_103 1 0.000000e+00 1.005795e-05 ; 0.383303 -1.005795e-05 0.000000e+00 5.715245e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 798 +ND2_Lyso_101 CB_Lyso_103 1 0.000000e+00 1.393361e-05 ; 0.393857 -1.393361e-05 0.000000e+00 4.663851e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 799 +ND2_Lyso_101 CG1_Lyso_103 1 0.000000e+00 8.854158e-06 ; 0.379253 -8.854158e-06 0.000000e+00 3.205421e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 800 +ND2_Lyso_101 CG2_Lyso_103 1 0.000000e+00 8.854158e-06 ; 0.379253 -8.854158e-06 0.000000e+00 3.205421e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 801 +ND2_Lyso_101 C_Lyso_103 1 0.000000e+00 1.363635e-06 ; 0.324508 -1.363635e-06 0.000000e+00 6.733353e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 802 +ND2_Lyso_101 O_Lyso_103 1 0.000000e+00 2.285552e-06 ; 0.338779 -2.285552e-06 0.000000e+00 1.235061e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 803 +ND2_Lyso_101 CA_Lyso_104 1 0.000000e+00 1.541290e-05 ; 0.397183 -1.541290e-05 0.000000e+00 4.722630e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 805 +ND2_Lyso_101 CB_Lyso_104 1 0.000000e+00 7.589232e-06 ; 0.374412 -7.589232e-06 6.243850e-04 5.288338e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 806 +ND2_Lyso_101 CG_Lyso_104 1 0.000000e+00 2.780372e-06 ; 0.344357 -2.780372e-06 0.000000e+00 2.284720e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 807 +ND2_Lyso_101 CD1_Lyso_104 1 0.000000e+00 3.037559e-06 ; 0.346905 -3.037559e-06 0.000000e+00 4.366975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 808 +ND2_Lyso_101 CD2_Lyso_104 1 0.000000e+00 3.037559e-06 ; 0.346905 -3.037559e-06 0.000000e+00 4.366975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 809 +ND2_Lyso_101 CE1_Lyso_104 1 0.000000e+00 2.485673e-06 ; 0.341157 -2.485673e-06 0.000000e+00 8.829950e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 810 +ND2_Lyso_101 CE2_Lyso_104 1 0.000000e+00 2.485673e-06 ; 0.341157 -2.485673e-06 0.000000e+00 8.829950e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 811 +ND2_Lyso_101 CZ_Lyso_104 1 0.000000e+00 4.830124e-06 ; 0.360576 -4.830124e-06 0.000000e+00 9.591260e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 812 +ND2_Lyso_101 CG_Lyso_105 1 0.000000e+00 6.816396e-06 ; 0.371076 -6.816396e-06 0.000000e+00 2.379407e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 818 +ND2_Lyso_101 CD_Lyso_105 1 0.000000e+00 2.798565e-06 ; 0.344544 -2.798565e-06 0.000000e+00 2.391857e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 819 +ND2_Lyso_101 OE1_Lyso_105 1 0.000000e+00 8.797870e-07 ; 0.312871 -8.797870e-07 0.000000e+00 2.195877e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 786 820 +ND2_Lyso_101 NE2_Lyso_105 1 0.000000e+00 3.029706e-06 ; 0.346830 -3.029706e-06 0.000000e+00 4.296667e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 786 821 +ND2_Lyso_101 CE_Lyso_106 1 0.000000e+00 4.791979e-06 ; 0.360338 -4.791979e-06 0.000000e+00 1.583315e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 829 ND2_Lyso_101 CG_Lyso_145 1 8.896583e-03 6.449423e-05 ; 0.439929 3.068072e-01 5.279697e-01 4.995250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1140 ND2_Lyso_101 CD_Lyso_145 1 9.590291e-03 7.843896e-05 ; 0.448866 2.931378e-01 4.058577e-01 5.000500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 786 1141 ND2_Lyso_101 NE_Lyso_145 1 3.626292e-03 9.777413e-06 ; 0.373073 3.362340e-01 9.300963e-01 2.502000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 786 1142 @@ -46556,31 +52151,34 @@ ND2_Lyso_101 CA_Lyso_149 1 1.285681e-02 1.710279e-04 ; 0.486768 2.416235e- ND2_Lyso_101 CB_Lyso_149 1 1.140400e-02 1.010824e-04 ; 0.454921 3.216468e-01 7.024620e-01 2.499750e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 786 1175 ND2_Lyso_101 CG1_Lyso_149 1 1.407611e-03 1.458331e-06 ; 0.318099 3.396639e-01 9.935530e-01 2.500750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 1176 ND2_Lyso_101 CG2_Lyso_149 1 1.407611e-03 1.458331e-06 ; 0.318099 3.396639e-01 9.935530e-01 2.500750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 786 1177 -ND2_Lyso_101 CD1_Lyso_161 1 0.000000e+00 3.193215e-06 ; 0.348353 -3.193215e-06 3.212175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1267 -ND2_Lyso_101 CD2_Lyso_161 1 0.000000e+00 3.193215e-06 ; 0.348353 -3.193215e-06 3.212175e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1268 ND2_Lyso_101 CE1_Lyso_161 1 5.579088e-03 2.740545e-05 ; 0.412299 2.839418e-01 3.400349e-01 5.750000e-08 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1269 ND2_Lyso_101 CE2_Lyso_161 1 5.579088e-03 2.740545e-05 ; 0.412299 2.839418e-01 3.400349e-01 5.750000e-08 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1270 ND2_Lyso_101 CZ_Lyso_161 1 4.045561e-03 1.250513e-05 ; 0.381667 3.271971e-01 7.816392e-01 2.498000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 786 1271 ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e-01 9.240422e-01 4.898250e-05 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 786 1272 C_Lyso_101 CG_Lyso_102 1 0.000000e+00 2.954582e-05 ; 0.419316 -2.954582e-05 9.999674e-01 9.996250e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 792 + C_Lyso_101 SD_Lyso_102 1 0.000000e+00 3.482660e-06 ; 0.350881 -3.482660e-06 0.000000e+00 1.808273e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 787 793 + C_Lyso_101 CE_Lyso_102 1 0.000000e+00 3.689545e-06 ; 0.352572 -3.689545e-06 0.000000e+00 7.148211e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 794 C_Lyso_101 O_Lyso_102 1 0.000000e+00 4.408372e-06 ; 0.357841 -4.408372e-06 9.999737e-01 8.997959e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 787 796 C_Lyso_101 N_Lyso_103 1 0.000000e+00 8.847106e-07 ; 0.313016 -8.847106e-07 9.999938e-01 9.396509e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 797 C_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.226714e-06 ; 0.356588 -4.226714e-06 9.999967e-01 7.320210e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 798 C_Lyso_101 CB_Lyso_103 1 0.000000e+00 2.011768e-05 ; 0.406099 -2.011768e-05 8.365126e-01 2.650386e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 799 - C_Lyso_101 CG1_Lyso_103 1 0.000000e+00 4.491362e-06 ; 0.358397 -4.491362e-06 1.470297e-03 1.636261e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 800 - C_Lyso_101 CG2_Lyso_103 1 0.000000e+00 4.491362e-06 ; 0.358397 -4.491362e-06 1.470297e-03 1.636261e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 801 + C_Lyso_101 CG1_Lyso_103 1 0.000000e+00 3.936925e-06 ; 0.354484 -3.936925e-06 1.135700e-04 1.089863e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 800 + C_Lyso_101 CG2_Lyso_103 1 0.000000e+00 3.936925e-06 ; 0.354484 -3.936925e-06 1.135700e-04 1.089863e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 801 C_Lyso_101 C_Lyso_103 1 3.663596e-03 1.731700e-05 ; 0.409664 1.937682e-01 9.760054e-01 2.344969e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 802 + C_Lyso_101 O_Lyso_103 1 0.000000e+00 5.162860e-07 ; 0.299278 -5.162860e-07 0.000000e+00 2.056176e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 787 803 C_Lyso_101 N_Lyso_104 1 2.175201e-03 3.696811e-06 ; 0.345452 3.199716e-01 9.999940e-01 2.118377e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 804 C_Lyso_101 CA_Lyso_104 1 5.159216e-03 2.167072e-05 ; 0.401681 3.070677e-01 1.000000e+00 2.715462e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 805 C_Lyso_101 CB_Lyso_104 1 3.385961e-03 9.092332e-06 ; 0.372820 3.152308e-01 9.999233e-01 2.320555e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 806 C_Lyso_101 CG_Lyso_104 1 4.452117e-03 2.960549e-05 ; 0.433645 1.673789e-01 3.609196e-02 1.386975e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 807 C_Lyso_101 CD1_Lyso_104 1 3.462574e-03 1.983280e-05 ; 0.422991 1.511312e-01 2.640152e-02 1.158975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 808 C_Lyso_101 CD2_Lyso_104 1 3.462574e-03 1.983280e-05 ; 0.422991 1.511312e-01 2.640152e-02 1.158975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 809 + C_Lyso_101 CE1_Lyso_104 1 0.000000e+00 2.798596e-06 ; 0.344544 -2.798596e-06 0.000000e+00 2.384212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 810 + C_Lyso_101 CE2_Lyso_104 1 0.000000e+00 2.798596e-06 ; 0.344544 -2.798596e-06 0.000000e+00 2.384212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 811 + C_Lyso_101 CZ_Lyso_104 1 0.000000e+00 2.770309e-06 ; 0.344253 -2.770309e-06 0.000000e+00 2.220317e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 812 C_Lyso_101 C_Lyso_104 1 7.694664e-03 4.628057e-05 ; 0.426450 3.198310e-01 6.783419e-01 2.223575e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 813 C_Lyso_101 N_Lyso_105 1 3.550443e-03 9.283371e-06 ; 0.371168 3.394684e-01 9.898224e-01 3.997750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 815 C_Lyso_101 CA_Lyso_105 1 1.217915e-02 1.093123e-04 ; 0.455871 3.392380e-01 9.854445e-01 1.749300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 787 816 C_Lyso_101 CB_Lyso_105 1 7.095587e-03 3.707799e-05 ; 0.416570 3.394693e-01 9.898397e-01 2.663225e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 787 817 - C_Lyso_101 CE_Lyso_106 1 0.000000e+00 8.029640e-06 ; 0.376176 -8.029640e-06 1.487750e-05 2.145750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 787 829 C_Lyso_101 NE_Lyso_145 1 1.921176e-03 9.564743e-06 ; 0.413223 9.647194e-02 9.222375e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 1142 C_Lyso_101 CZ_Lyso_145 1 5.673564e-03 3.678352e-05 ; 0.431817 2.187754e-01 9.703531e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 787 1143 C_Lyso_101 NH1_Lyso_145 1 3.463595e-03 9.069340e-06 ; 0.371257 3.306881e-01 8.359505e-01 5.645000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 787 1144 @@ -46590,11 +52188,15 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 O_Lyso_101 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 788 O_Lyso_101 CB_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999688e-01 9.999408e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 791 O_Lyso_101 CG_Lyso_102 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.431982e-01 6.485946e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 792 + O_Lyso_101 SD_Lyso_102 1 0.000000e+00 1.910490e-06 ; 0.333756 -1.910490e-06 0.000000e+00 9.140427e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 788 793 + O_Lyso_101 CE_Lyso_102 1 0.000000e+00 2.251839e-06 ; 0.338359 -2.251839e-06 0.000000e+00 4.401742e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 794 O_Lyso_101 C_Lyso_102 1 0.000000e+00 4.793347e-07 ; 0.297431 -4.793347e-07 1.000000e+00 9.781785e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 795 O_Lyso_101 O_Lyso_102 1 0.000000e+00 2.656784e-06 ; 0.343054 -2.656784e-06 9.999968e-01 8.563736e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 796 O_Lyso_101 N_Lyso_103 1 0.000000e+00 1.832622e-06 ; 0.332600 -1.832622e-06 9.999787e-01 5.825959e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 797 O_Lyso_101 CA_Lyso_103 1 0.000000e+00 4.646998e-06 ; 0.359416 -4.646998e-06 9.994851e-01 4.410015e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 798 O_Lyso_101 CB_Lyso_103 1 0.000000e+00 6.701026e-05 ; 0.448930 -6.701026e-05 1.992913e-02 2.560645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 799 + O_Lyso_101 CG1_Lyso_103 1 0.000000e+00 2.811979e-06 ; 0.344681 -2.811979e-06 0.000000e+00 1.356363e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 800 + O_Lyso_101 CG2_Lyso_103 1 0.000000e+00 2.811979e-06 ; 0.344681 -2.811979e-06 0.000000e+00 1.356363e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 788 801 O_Lyso_101 C_Lyso_103 1 2.053166e-03 4.719666e-06 ; 0.363285 2.232939e-01 9.157384e-01 1.246552e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 802 O_Lyso_101 O_Lyso_103 1 2.706832e-03 1.753296e-05 ; 0.431750 1.044737e-01 3.734758e-01 5.002400e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 803 O_Lyso_101 N_Lyso_104 1 7.643154e-04 4.523581e-07 ; 0.289758 3.228516e-01 9.999071e-01 2.004002e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 804 @@ -46603,13 +52205,15 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 CG_Lyso_104 1 2.987634e-03 1.085306e-05 ; 0.392077 2.056092e-01 7.531818e-02 6.422125e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 807 O_Lyso_101 CD1_Lyso_104 1 1.390268e-03 4.603067e-06 ; 0.386063 1.049760e-01 1.999806e-02 2.652812e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 808 O_Lyso_101 CD2_Lyso_104 1 1.390268e-03 4.603067e-06 ; 0.386063 1.049760e-01 1.999806e-02 2.652812e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 809 + O_Lyso_101 CE1_Lyso_104 1 0.000000e+00 9.656678e-07 ; 0.315308 -9.656678e-07 0.000000e+00 4.318050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 810 + O_Lyso_101 CE2_Lyso_104 1 0.000000e+00 9.656678e-07 ; 0.315308 -9.656678e-07 0.000000e+00 4.318050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 811 + O_Lyso_101 CZ_Lyso_104 1 0.000000e+00 9.611604e-07 ; 0.315186 -9.611604e-07 0.000000e+00 4.166775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 812 O_Lyso_101 C_Lyso_104 1 1.810215e-03 2.410384e-06 ; 0.331685 3.398708e-01 9.975174e-01 5.180425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 813 O_Lyso_101 O_Lyso_104 1 6.284715e-03 3.636785e-05 ; 0.423713 2.715148e-01 5.589851e-01 3.008557e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 814 O_Lyso_101 N_Lyso_105 1 4.468377e-04 1.468121e-07 ; 0.262685 3.399991e-01 9.999818e-01 9.263250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 815 O_Lyso_101 CA_Lyso_105 1 2.490674e-03 4.561365e-06 ; 0.349781 3.400000e-01 1.000000e+00 2.289300e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 788 816 O_Lyso_101 CB_Lyso_105 1 1.383276e-03 1.406974e-06 ; 0.317124 3.399944e-01 9.998927e-01 4.618625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 817 O_Lyso_101 CG_Lyso_105 1 3.840149e-03 1.600453e-05 ; 0.401158 2.303526e-01 1.212495e-01 3.750875e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 818 - O_Lyso_101 CD_Lyso_105 1 0.000000e+00 1.114675e-06 ; 0.319102 -1.114675e-06 1.479050e-04 3.328175e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 819 O_Lyso_101 OE1_Lyso_105 1 7.196681e-03 4.227692e-05 ; 0.424778 3.062677e-01 5.225163e-01 1.147213e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 788 820 O_Lyso_101 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 823 O_Lyso_101 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 831 @@ -46664,7 +52268,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_101 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1128 O_Lyso_101 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1133 O_Lyso_101 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 788 1136 - O_Lyso_101 CD_Lyso_145 1 0.000000e+00 3.451681e-06 ; 0.350619 -3.451681e-06 1.362500e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 788 1141 O_Lyso_101 NE_Lyso_145 1 1.917298e-03 4.532267e-06 ; 0.364982 2.027700e-01 7.131372e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 1142 O_Lyso_101 CZ_Lyso_145 1 2.917735e-03 7.064307e-06 ; 0.366441 3.012744e-01 4.746480e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 788 1143 O_Lyso_101 NH1_Lyso_145 1 6.165767e-04 2.803801e-07 ; 0.277306 3.389745e-01 9.804599e-01 2.500000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 788 1144 @@ -46694,20 +52297,19 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- N_Lyso_102 CE_Lyso_102 1 0.000000e+00 4.456617e-05 ; 0.433927 -4.456617e-05 5.832895e-03 2.031796e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 794 N_Lyso_102 CA_Lyso_103 1 0.000000e+00 4.349682e-06 ; 0.357441 -4.349682e-06 9.999942e-01 9.999649e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 798 N_Lyso_102 CB_Lyso_103 1 0.000000e+00 1.125763e-05 ; 0.386919 -1.125763e-05 9.223066e-01 3.180189e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 799 - N_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.373685e-06 ; 0.339848 -2.373685e-06 1.392360e-03 1.499083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 800 - N_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.373685e-06 ; 0.339848 -2.373685e-06 1.392360e-03 1.499083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 801 + N_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.930672e-06 ; 0.334048 -1.930672e-06 4.740250e-05 7.452073e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 800 + N_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.930672e-06 ; 0.334048 -1.930672e-06 4.740250e-05 7.452073e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 801 N_Lyso_102 C_Lyso_103 1 2.180603e-03 1.106612e-05 ; 0.414543 1.074231e-01 3.260481e-01 4.126192e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 802 + N_Lyso_102 O_Lyso_103 1 0.000000e+00 2.265663e-07 ; 0.279426 -2.265663e-07 0.000000e+00 1.696412e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 789 803 N_Lyso_102 N_Lyso_104 1 3.740778e-03 1.253657e-05 ; 0.386844 2.790519e-01 6.601614e-01 3.073415e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 804 N_Lyso_102 CA_Lyso_104 1 1.307529e-02 1.363872e-04 ; 0.467434 3.133785e-01 6.879428e-01 1.654462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 805 N_Lyso_102 CB_Lyso_104 1 6.971129e-03 5.446783e-05 ; 0.445457 2.230520e-01 1.053584e-01 6.206125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 806 + N_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.570110e-06 ; 0.328343 -1.570110e-06 0.000000e+00 1.885237e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 810 + N_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.570110e-06 ; 0.328343 -1.570110e-06 0.000000e+00 1.885237e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 789 811 N_Lyso_102 N_Lyso_105 1 2.004088e-03 7.971865e-06 ; 0.398053 1.259545e-01 1.626401e-02 2.331750e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 815 N_Lyso_102 CA_Lyso_105 1 1.008470e-02 1.169125e-04 ; 0.475736 2.174728e-01 9.463320e-02 7.418000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 816 N_Lyso_102 CB_Lyso_105 1 8.449288e-03 5.973805e-05 ; 0.438099 2.987646e-01 4.522694e-01 1.583750e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 817 - N_Lyso_102 CG_Lyso_105 1 0.000000e+00 6.932062e-06 ; 0.371597 -6.932062e-06 4.385000e-06 2.213825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 789 818 N_Lyso_102 CE_Lyso_106 1 2.429834e-03 1.667525e-05 ; 0.435929 8.851577e-02 7.913222e-03 9.628750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 829 - N_Lyso_102 CB_Lyso_111 1 0.000000e+00 1.351391e-05 ; 0.392855 -1.351391e-05 8.530000e-06 2.500750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 858 - N_Lyso_102 NH1_Lyso_145 1 0.000000e+00 1.312751e-06 ; 0.323481 -1.312751e-06 5.477250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 1144 - N_Lyso_102 NH2_Lyso_145 1 0.000000e+00 1.312751e-06 ; 0.323481 -1.312751e-06 5.477250e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 789 1145 N_Lyso_102 CB_Lyso_149 1 5.898011e-03 6.588996e-05 ; 0.472809 1.319872e-01 1.826599e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 789 1175 N_Lyso_102 CG1_Lyso_149 1 5.777429e-03 3.148190e-05 ; 0.419489 2.650625e-01 2.364555e-01 2.500250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 1176 N_Lyso_102 CG2_Lyso_149 1 5.777429e-03 3.148190e-05 ; 0.419489 2.650625e-01 2.364555e-01 2.500250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 789 1177 @@ -46720,13 +52322,21 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 N_Lyso_104 1 0.000000e+00 3.843599e-06 ; 0.353776 -3.843599e-06 9.999974e-01 4.568128e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 804 CA_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.020344e-05 ; 0.406243 -2.020344e-05 1.000000e+00 4.419211e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 805 CA_Lyso_102 CB_Lyso_104 1 7.882327e-03 1.482358e-04 ; 0.515683 1.047842e-01 9.202130e-01 1.225208e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 806 + CA_Lyso_102 CG_Lyso_104 1 0.000000e+00 5.772277e-06 ; 0.365970 -5.772277e-06 0.000000e+00 1.694868e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 807 + CA_Lyso_102 CD1_Lyso_104 1 0.000000e+00 9.211539e-06 ; 0.380506 -9.211539e-06 0.000000e+00 5.481899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 808 + CA_Lyso_102 CD2_Lyso_104 1 0.000000e+00 9.211539e-06 ; 0.380506 -9.211539e-06 0.000000e+00 5.481899e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 809 + CA_Lyso_102 CE1_Lyso_104 1 0.000000e+00 9.747026e-06 ; 0.382302 -9.747026e-06 0.000000e+00 5.819253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 810 + CA_Lyso_102 CE2_Lyso_104 1 0.000000e+00 9.747026e-06 ; 0.382302 -9.747026e-06 0.000000e+00 5.819253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 811 + CA_Lyso_102 CZ_Lyso_104 1 0.000000e+00 8.496938e-06 ; 0.377954 -8.496938e-06 0.000000e+00 3.872029e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 812 CA_Lyso_102 C_Lyso_104 1 9.569346e-03 1.212186e-04 ; 0.482815 1.888580e-01 8.654740e-01 2.285456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 813 + CA_Lyso_102 O_Lyso_104 1 0.000000e+00 2.466554e-06 ; 0.340937 -2.466554e-06 0.000000e+00 2.924740e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 814 CA_Lyso_102 N_Lyso_105 1 5.250056e-03 2.129364e-05 ; 0.399344 3.236071e-01 9.999961e-01 1.975255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 815 CA_Lyso_102 CA_Lyso_105 1 8.147284e-03 6.854283e-05 ; 0.450981 2.421050e-01 9.999985e-01 9.478397e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 816 CA_Lyso_102 CB_Lyso_105 1 4.036165e-03 1.599393e-05 ; 0.397800 2.546376e-01 9.999937e-01 7.447282e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 817 CA_Lyso_102 CG_Lyso_105 1 1.692855e-02 2.985245e-04 ; 0.510184 2.399936e-01 8.698505e-01 8.586677e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 818 CA_Lyso_102 CD_Lyso_105 1 1.052906e-02 1.542967e-04 ; 0.494684 1.796232e-01 7.903751e-02 2.493027e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 819 CA_Lyso_102 OE1_Lyso_105 1 7.478667e-03 5.422649e-05 ; 0.439944 2.578558e-01 2.593924e-01 1.815782e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 820 + CA_Lyso_102 NE2_Lyso_105 1 0.000000e+00 1.523514e-05 ; 0.396799 -1.523514e-05 0.000000e+00 4.319837e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 790 821 CA_Lyso_102 C_Lyso_105 1 1.712154e-02 2.417352e-04 ; 0.491624 3.031696e-01 4.922767e-01 5.588450e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 822 CA_Lyso_102 N_Lyso_106 1 1.138794e-02 9.688222e-05 ; 0.451821 3.346466e-01 9.021144e-01 3.665250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 824 CA_Lyso_102 CA_Lyso_106 1 3.221764e-02 7.691484e-04 ; 0.536603 3.373784e-01 9.508056e-01 5.287400e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 825 @@ -46734,11 +52344,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 CG_Lyso_106 1 1.224259e-02 1.114187e-04 ; 0.456928 3.363012e-01 9.312984e-01 7.477800e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 827 CA_Lyso_102 SD_Lyso_106 1 7.783511e-03 5.072403e-05 ; 0.432188 2.985914e-01 4.507646e-01 4.875000e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 790 828 CA_Lyso_102 CE_Lyso_106 1 3.327730e-03 9.052284e-06 ; 0.373624 3.058285e-01 7.080086e-01 1.968965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 790 829 - CA_Lyso_102 CA_Lyso_107 1 0.000000e+00 4.018653e-05 ; 0.430203 -4.018653e-05 2.575275e-04 1.442625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 833 - CA_Lyso_102 O_Lyso_107 1 0.000000e+00 6.900899e-06 ; 0.371457 -6.900899e-06 1.901750e-05 9.750000e-08 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 790 835 - CA_Lyso_102 CA_Lyso_110 1 0.000000e+00 4.141244e-05 ; 0.431282 -4.141244e-05 2.001400e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 790 853 - CA_Lyso_102 C_Lyso_110 1 0.000000e+00 1.731994e-05 ; 0.401063 -1.731994e-05 1.696200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 854 - CA_Lyso_102 N_Lyso_111 1 0.000000e+00 9.185015e-06 ; 0.380414 -9.185015e-06 3.586850e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 856 CA_Lyso_102 CA_Lyso_111 1 3.015733e-02 9.093274e-04 ; 0.557898 2.500377e-01 1.770872e-01 1.090000e-06 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 857 CA_Lyso_102 CB_Lyso_111 1 2.319258e-02 3.968792e-04 ; 0.507635 3.388284e-01 9.777080e-01 1.182800e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 858 CA_Lyso_102 CG1_Lyso_111 1 4.467975e-03 1.485343e-05 ; 0.386325 3.359965e-01 9.258556e-01 1.117275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 790 859 @@ -46746,13 +52351,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_102 CE1_Lyso_114 1 2.604106e-03 2.000493e-05 ; 0.444201 8.474620e-02 7.359547e-03 2.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 878 CA_Lyso_102 CE2_Lyso_114 1 2.604106e-03 2.000493e-05 ; 0.444201 8.474620e-02 7.359547e-03 2.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 879 CA_Lyso_102 CD1_Lyso_138 1 4.599441e-03 6.609721e-05 ; 0.493075 8.001420e-02 6.719020e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1076 - CA_Lyso_102 CD2_Lyso_138 1 0.000000e+00 1.676442e-05 ; 0.399975 -1.676442e-05 2.240850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1077 CA_Lyso_102 NE1_Lyso_138 1 9.863529e-03 9.881294e-05 ; 0.464298 2.461449e-01 1.643069e-01 2.875000e-07 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 790 1078 CA_Lyso_102 CE2_Lyso_138 1 1.260256e-02 1.628422e-04 ; 0.484415 2.438320e-01 1.571546e-01 1.890000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1079 CA_Lyso_102 CZ2_Lyso_138 1 1.352997e-02 1.544895e-04 ; 0.474534 2.962339e-01 4.307728e-01 4.703250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1081 CA_Lyso_102 CH2_Lyso_138 1 8.319266e-03 1.141600e-04 ; 0.489296 1.515640e-01 2.662228e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1083 - CA_Lyso_102 NE_Lyso_145 1 0.000000e+00 1.148996e-05 ; 0.387579 -1.148996e-05 4.899250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1142 - CA_Lyso_102 CZ_Lyso_145 1 0.000000e+00 1.719119e-05 ; 0.400813 -1.719119e-05 1.809275e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 790 1143 CA_Lyso_102 NH1_Lyso_145 1 8.428556e-03 9.439879e-05 ; 0.473008 1.881395e-01 5.381532e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1144 CA_Lyso_102 NH2_Lyso_145 1 8.428556e-03 9.439879e-05 ; 0.473008 1.881395e-01 5.381532e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 790 1145 CA_Lyso_102 CB_Lyso_149 1 3.325164e-02 9.140481e-04 ; 0.549363 3.024107e-01 4.851404e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 790 1175 @@ -46763,16 +52365,30 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.875237e-05 ; 0.418366 -2.875237e-05 1.184091e-01 8.284285e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 800 CB_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.875237e-05 ; 0.418366 -2.875237e-05 1.184091e-01 8.284285e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 801 CB_Lyso_102 C_Lyso_103 1 0.000000e+00 9.755302e-05 ; 0.463202 -9.755302e-05 2.876197e-02 6.714371e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 802 + CB_Lyso_102 O_Lyso_103 1 0.000000e+00 1.984820e-06 ; 0.334819 -1.984820e-06 0.000000e+00 2.975958e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 803 + CB_Lyso_102 N_Lyso_104 1 0.000000e+00 3.086128e-06 ; 0.347364 -3.086128e-06 0.000000e+00 9.178335e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 791 804 + CB_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.627495e-05 ; 0.415236 -2.627495e-05 0.000000e+00 1.365818e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 805 + CB_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.188335e-05 ; 0.388668 -1.188335e-05 0.000000e+00 7.749640e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 806 + CB_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.114801e-06 ; 0.347632 -3.114801e-06 0.000000e+00 1.832147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 807 + CB_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.956791e-06 ; 0.366931 -5.956791e-06 0.000000e+00 4.360829e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 808 + CB_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.956791e-06 ; 0.366931 -5.956791e-06 0.000000e+00 4.360829e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 809 + CB_Lyso_102 CE1_Lyso_104 1 0.000000e+00 8.428457e-06 ; 0.377699 -8.428457e-06 0.000000e+00 5.855086e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 810 + CB_Lyso_102 CE2_Lyso_104 1 0.000000e+00 8.428457e-06 ; 0.377699 -8.428457e-06 0.000000e+00 5.855086e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 811 + CB_Lyso_102 CZ_Lyso_104 1 0.000000e+00 6.604296e-06 ; 0.370100 -6.604296e-06 0.000000e+00 5.272368e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 812 + CB_Lyso_102 C_Lyso_104 1 0.000000e+00 3.727964e-06 ; 0.352876 -3.727964e-06 0.000000e+00 2.461549e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 813 + CB_Lyso_102 O_Lyso_104 1 0.000000e+00 3.364659e-06 ; 0.349874 -3.364659e-06 0.000000e+00 3.491866e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 814 + CB_Lyso_102 N_Lyso_105 1 0.000000e+00 4.076665e-06 ; 0.355516 -4.076665e-06 0.000000e+00 2.939372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 791 815 CB_Lyso_102 CA_Lyso_105 1 8.965305e-03 2.123227e-04 ; 0.535885 9.463976e-02 8.897424e-02 1.440000e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 816 CB_Lyso_102 CB_Lyso_105 1 1.125997e-02 1.572597e-04 ; 0.490735 2.015565e-01 4.834069e-01 9.997942e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 817 - CB_Lyso_102 OE1_Lyso_105 1 0.000000e+00 3.344535e-06 ; 0.349699 -3.344535e-06 4.419500e-05 3.300867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 820 + CB_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.006956e-05 ; 0.383340 -1.006956e-05 0.000000e+00 1.086222e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 818 + CB_Lyso_102 CD_Lyso_105 1 0.000000e+00 7.571907e-06 ; 0.374341 -7.571907e-06 0.000000e+00 5.175630e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 819 + CB_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.271038e-06 ; 0.338599 -2.271038e-06 4.419500e-05 3.300867e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 820 + CB_Lyso_102 NE2_Lyso_105 1 0.000000e+00 9.055477e-06 ; 0.379964 -9.055477e-06 0.000000e+00 6.459700e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 791 821 CB_Lyso_102 CA_Lyso_106 1 8.127652e-03 1.998317e-04 ; 0.539241 8.264294e-02 7.067637e-03 8.245725e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 825 CB_Lyso_102 CB_Lyso_106 1 1.387850e-02 1.986193e-04 ; 0.492735 2.424397e-01 1.529999e-01 7.574200e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 826 CB_Lyso_102 CG_Lyso_106 1 1.079880e-02 9.427959e-05 ; 0.453775 3.092239e-01 6.306352e-01 1.642867e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 827 CB_Lyso_102 SD_Lyso_106 1 5.092499e-03 2.251601e-05 ; 0.405129 2.879457e-01 3.672682e-01 1.123958e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 791 828 CB_Lyso_102 CE_Lyso_106 1 2.498005e-03 5.420653e-06 ; 0.359813 2.877896e-01 6.883782e-01 2.708805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 829 - CB_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.937961e-05 ; 0.404836 -1.937961e-05 2.712575e-04 2.763750e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 791 853 - CB_Lyso_102 O_Lyso_110 1 0.000000e+00 3.247428e-06 ; 0.348842 -3.247428e-06 2.644000e-05 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 791 855 CB_Lyso_102 CA_Lyso_111 1 2.026783e-02 3.193245e-04 ; 0.500692 3.216046e-01 7.018919e-01 5.570250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 857 CB_Lyso_102 CB_Lyso_111 1 8.236529e-03 4.993969e-05 ; 0.427022 3.396117e-01 9.925567e-01 9.589500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 858 CB_Lyso_102 CG1_Lyso_111 1 1.622452e-03 1.955252e-06 ; 0.326216 3.365742e-01 9.362040e-01 8.070250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 859 @@ -46782,12 +52398,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_102 CE1_Lyso_114 1 2.074743e-03 6.465638e-06 ; 0.382186 1.664399e-01 3.544567e-02 5.815000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 878 CB_Lyso_102 CE2_Lyso_114 1 2.074743e-03 6.465638e-06 ; 0.382186 1.664399e-01 3.544567e-02 5.815000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 879 CB_Lyso_102 CZ_Lyso_114 1 2.121994e-03 1.397493e-05 ; 0.432946 8.055248e-02 6.788977e-03 3.483750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 880 - CB_Lyso_102 CG_Lyso_118 1 0.000000e+00 4.230763e-05 ; 0.432051 -4.230763e-05 1.664875e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 791 907 - CB_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.301289e-05 ; 0.391620 -1.301289e-05 6.171075e-04 2.981750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 908 - CB_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.301289e-05 ; 0.391620 -1.301289e-05 6.171075e-04 2.981750e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 909 - CB_Lyso_102 CD1_Lyso_133 1 0.000000e+00 1.392458e-05 ; 0.393836 -1.392458e-05 3.676975e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 1037 - CB_Lyso_102 CD2_Lyso_133 1 0.000000e+00 1.392458e-05 ; 0.393836 -1.392458e-05 3.676975e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 791 1038 - CB_Lyso_102 CD2_Lyso_138 1 0.000000e+00 7.443657e-06 ; 0.373808 -7.443657e-06 4.579600e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1077 CB_Lyso_102 NE1_Lyso_138 1 5.285758e-03 3.837782e-05 ; 0.440043 1.820012e-01 4.781989e-02 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 791 1078 CB_Lyso_102 CE2_Lyso_138 1 8.227957e-03 7.249727e-05 ; 0.454470 2.334546e-01 1.287072e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1079 CB_Lyso_102 CZ2_Lyso_138 1 8.805771e-03 6.432846e-05 ; 0.440493 3.013503e-01 4.753412e-01 2.486250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 791 1081 @@ -46799,22 +52409,32 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 N_Lyso_103 1 0.000000e+00 3.998491e-05 ; 0.430023 -3.998491e-05 9.998834e-01 9.914899e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 797 CG_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.606119e-04 ; 0.482853 -1.606119e-04 6.588468e-01 8.101479e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 798 CG_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.901502e-04 ; 0.507246 -2.901502e-04 3.308823e-02 2.842630e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 799 - CG_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.298137e-05 ; 0.391541 -1.298137e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 800 - CG_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.298137e-05 ; 0.391541 -1.298137e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 801 + CG_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.190896e-05 ; 0.388737 -1.190896e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 800 + CG_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.190896e-05 ; 0.388737 -1.190896e-05 7.836450e-04 4.242542e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 801 + CG_Lyso_102 C_Lyso_103 1 0.000000e+00 6.585409e-06 ; 0.370012 -6.585409e-06 0.000000e+00 2.969265e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 802 + CG_Lyso_102 O_Lyso_103 1 0.000000e+00 3.425153e-06 ; 0.350394 -3.425153e-06 0.000000e+00 2.239709e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 803 + CG_Lyso_102 N_Lyso_104 1 0.000000e+00 3.187161e-06 ; 0.348297 -3.187161e-06 0.000000e+00 5.074206e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 804 + CG_Lyso_102 CA_Lyso_104 1 0.000000e+00 2.732579e-05 ; 0.416595 -2.732579e-05 0.000000e+00 1.282677e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 805 + CG_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.512741e-05 ; 0.396564 -1.512741e-05 0.000000e+00 6.890273e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 806 + CG_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.179081e-06 ; 0.348224 -3.179081e-06 0.000000e+00 1.682120e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 807 + CG_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.987607e-06 ; 0.367089 -5.987607e-06 0.000000e+00 3.497866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 808 + CG_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.987607e-06 ; 0.367089 -5.987607e-06 0.000000e+00 3.497866e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 809 + CG_Lyso_102 CE1_Lyso_104 1 0.000000e+00 7.589377e-06 ; 0.374413 -7.589377e-06 0.000000e+00 4.346321e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 810 + CG_Lyso_102 CE2_Lyso_104 1 0.000000e+00 7.589377e-06 ; 0.374413 -7.589377e-06 0.000000e+00 4.346321e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 811 + CG_Lyso_102 CZ_Lyso_104 1 0.000000e+00 6.453254e-06 ; 0.369387 -6.453254e-06 0.000000e+00 3.907209e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 812 + CG_Lyso_102 C_Lyso_104 1 0.000000e+00 3.647579e-06 ; 0.352236 -3.647579e-06 0.000000e+00 1.551416e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 813 + CG_Lyso_102 O_Lyso_104 1 0.000000e+00 4.210679e-06 ; 0.356475 -4.210679e-06 0.000000e+00 2.247206e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 814 + CG_Lyso_102 N_Lyso_105 1 0.000000e+00 3.840124e-06 ; 0.353749 -3.840124e-06 0.000000e+00 1.929407e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 815 CG_Lyso_102 CA_Lyso_105 1 0.000000e+00 1.431392e-04 ; 0.478241 -1.431392e-04 1.209714e-02 1.044883e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 816 CG_Lyso_102 CB_Lyso_105 1 8.890997e-03 1.217020e-04 ; 0.489093 1.623841e-01 1.638224e-01 7.200030e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 817 - CG_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.109012e-05 ; 0.386436 -1.109012e-05 8.797975e-04 9.377452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 818 - CG_Lyso_102 CD_Lyso_105 1 0.000000e+00 1.337389e-05 ; 0.392514 -1.337389e-05 3.177500e-06 4.572445e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 819 - CG_Lyso_102 N_Lyso_106 1 0.000000e+00 4.224987e-06 ; 0.356576 -4.224987e-06 5.424525e-04 1.381850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 824 + CG_Lyso_102 CG_Lyso_105 1 0.000000e+00 9.925990e-06 ; 0.382882 -9.925990e-06 8.797975e-04 9.377452e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 818 + CG_Lyso_102 CD_Lyso_105 1 0.000000e+00 7.451943e-06 ; 0.373843 -7.451943e-06 3.177500e-06 4.572445e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 819 + CG_Lyso_102 NE2_Lyso_105 1 0.000000e+00 5.109988e-06 ; 0.362272 -5.109988e-06 0.000000e+00 6.931505e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 792 821 CG_Lyso_102 CA_Lyso_106 1 1.590255e-02 3.286653e-04 ; 0.523859 1.923621e-01 5.837065e-02 9.092575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 825 CG_Lyso_102 CB_Lyso_106 1 8.162231e-03 6.645020e-05 ; 0.448519 2.506464e-01 1.791739e-01 9.757650e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 826 CG_Lyso_102 CG_Lyso_106 1 4.203609e-03 1.667492e-05 ; 0.397869 2.649237e-01 3.427049e-01 2.093920e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 827 CG_Lyso_102 SD_Lyso_106 1 3.480536e-03 1.090466e-05 ; 0.382526 2.777281e-01 3.017140e-01 1.382935e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 792 828 CG_Lyso_102 CE_Lyso_106 1 2.002837e-03 3.621062e-06 ; 0.349032 2.769461e-01 7.224688e-01 3.502580e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 829 - CG_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.793649e-05 ; 0.402233 -1.793649e-05 5.000050e-04 1.245350e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 853 - CG_Lyso_102 C_Lyso_110 1 0.000000e+00 7.359056e-06 ; 0.373452 -7.359056e-06 4.997800e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 854 - CG_Lyso_102 O_Lyso_110 1 0.000000e+00 2.645961e-06 ; 0.342938 -2.645961e-06 1.862600e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 792 855 - CG_Lyso_102 N_Lyso_111 1 0.000000e+00 4.148866e-06 ; 0.356036 -4.148866e-06 6.211525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 792 856 CG_Lyso_102 CA_Lyso_111 1 1.632833e-02 2.416179e-04 ; 0.495486 2.758637e-01 2.910818e-01 2.103250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 857 CG_Lyso_102 CB_Lyso_111 1 1.357674e-02 1.414235e-04 ; 0.467327 3.258437e-01 7.615467e-01 8.112000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 858 CG_Lyso_102 CG1_Lyso_111 1 2.723454e-03 5.526378e-06 ; 0.355812 3.355363e-01 9.176929e-01 1.290450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 859 @@ -46825,13 +52445,8 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 CE1_Lyso_114 1 2.514929e-03 8.366006e-06 ; 0.386366 1.890051e-01 5.471916e-02 3.625500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 878 CG_Lyso_102 CE2_Lyso_114 1 2.514929e-03 8.366006e-06 ; 0.386366 1.890051e-01 5.471916e-02 3.625500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 879 CG_Lyso_102 CZ_Lyso_114 1 3.165461e-03 1.648749e-05 ; 0.416345 1.519356e-01 2.681334e-02 8.452000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 880 - CG_Lyso_102 CG_Lyso_118 1 0.000000e+00 3.464672e-05 ; 0.424918 -3.464672e-05 8.046375e-04 8.700000e-07 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 907 - CG_Lyso_102 CD1_Lyso_118 1 0.000000e+00 1.271597e-05 ; 0.390867 -1.271597e-05 7.304575e-04 4.917500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 908 - CG_Lyso_102 CD2_Lyso_118 1 0.000000e+00 1.271597e-05 ; 0.390867 -1.271597e-05 7.304575e-04 4.917500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 909 - CG_Lyso_102 CG_Lyso_133 1 0.000000e+00 3.266266e-05 ; 0.422835 -3.266266e-05 1.210047e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 1036 CG_Lyso_102 CD1_Lyso_133 1 6.729300e-03 7.901869e-05 ; 0.476753 1.432683e-01 2.269439e-02 1.394250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1037 CG_Lyso_102 CD2_Lyso_133 1 6.729300e-03 7.901869e-05 ; 0.476753 1.432683e-01 2.269439e-02 1.394250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1038 - CG_Lyso_102 CB_Lyso_138 1 0.000000e+00 1.668073e-05 ; 0.399808 -1.668073e-05 8.513025e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 1074 CG_Lyso_102 CG_Lyso_138 1 5.658315e-03 4.958154e-05 ; 0.454052 1.614337e-01 3.219042e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1075 CG_Lyso_102 CD1_Lyso_138 1 5.972315e-03 4.116704e-05 ; 0.436249 2.166086e-01 9.307259e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1076 CG_Lyso_102 CD2_Lyso_138 1 8.541767e-03 6.433719e-05 ; 0.442744 2.835133e-01 3.372423e-01 2.782500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 792 1077 @@ -46845,25 +52460,40 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CG_Lyso_102 CB_Lyso_149 1 1.099028e-02 9.028947e-05 ; 0.449198 3.344416e-01 8.985637e-01 2.500500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 792 1175 CG_Lyso_102 CG1_Lyso_149 1 2.015817e-03 2.992872e-06 ; 0.337758 3.394330e-01 9.891486e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1176 CG_Lyso_102 CG2_Lyso_149 1 2.015817e-03 2.992872e-06 ; 0.337758 3.394330e-01 9.891486e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1177 - CG_Lyso_102 CG1_Lyso_150 1 0.000000e+00 1.692595e-05 ; 0.400294 -1.692595e-05 7.672775e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 792 1183 CG_Lyso_102 CD_Lyso_150 1 5.127206e-03 5.274263e-05 ; 0.466352 1.246063e-01 1.584749e-02 2.655000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 792 1185 SD_Lyso_102 C_Lyso_102 1 0.000000e+00 4.915053e-05 ; 0.437483 -4.915053e-05 2.227544e-01 5.629487e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 795 - SD_Lyso_102 O_Lyso_102 1 0.000000e+00 2.811797e-06 ; 0.344679 -2.811797e-06 2.949600e-04 6.157972e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 796 - SD_Lyso_102 N_Lyso_103 1 0.000000e+00 3.529582e-06 ; 0.351272 -3.529582e-06 2.959250e-05 1.258459e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 797 + SD_Lyso_102 O_Lyso_102 1 0.000000e+00 2.606528e-06 ; 0.342509 -2.606528e-06 2.949600e-04 6.157972e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 796 + SD_Lyso_102 N_Lyso_103 1 0.000000e+00 2.612545e-06 ; 0.342575 -2.612545e-06 2.959250e-05 1.258459e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 797 + SD_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.169431e-05 ; 0.388148 -1.169431e-05 0.000000e+00 8.623216e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 798 + SD_Lyso_102 CB_Lyso_103 1 0.000000e+00 8.941901e-06 ; 0.379565 -8.941901e-06 0.000000e+00 2.713988e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 799 + SD_Lyso_102 CG1_Lyso_103 1 0.000000e+00 2.643279e-06 ; 0.342909 -2.643279e-06 0.000000e+00 8.456882e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 800 + SD_Lyso_102 CG2_Lyso_103 1 0.000000e+00 2.643279e-06 ; 0.342909 -2.643279e-06 0.000000e+00 8.456882e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 801 + SD_Lyso_102 C_Lyso_103 1 0.000000e+00 1.863320e-06 ; 0.333061 -1.863320e-06 0.000000e+00 1.907905e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 802 + SD_Lyso_102 O_Lyso_103 1 0.000000e+00 2.287860e-06 ; 0.338807 -2.287860e-06 0.000000e+00 3.288516e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 803 + SD_Lyso_102 N_Lyso_104 1 0.000000e+00 1.791880e-06 ; 0.331978 -1.791880e-06 0.000000e+00 4.116355e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 804 + SD_Lyso_102 CA_Lyso_104 1 0.000000e+00 7.073276e-06 ; 0.372222 -7.073276e-06 0.000000e+00 1.778630e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 805 + SD_Lyso_102 CB_Lyso_104 1 0.000000e+00 6.259365e-06 ; 0.368449 -6.259365e-06 0.000000e+00 2.064362e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 806 + SD_Lyso_102 CG_Lyso_104 1 0.000000e+00 3.128931e-06 ; 0.347763 -3.128931e-06 0.000000e+00 4.558455e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 807 + SD_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.754819e-06 ; 0.344092 -2.754819e-06 0.000000e+00 1.201040e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 808 + SD_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.754819e-06 ; 0.344092 -2.754819e-06 0.000000e+00 1.201040e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 809 + SD_Lyso_102 CE1_Lyso_104 1 0.000000e+00 3.466529e-06 ; 0.350745 -3.466529e-06 0.000000e+00 2.158618e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 810 + SD_Lyso_102 CE2_Lyso_104 1 0.000000e+00 3.466529e-06 ; 0.350745 -3.466529e-06 0.000000e+00 2.158618e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 811 + SD_Lyso_102 CZ_Lyso_104 1 0.000000e+00 4.478413e-06 ; 0.358311 -4.478413e-06 0.000000e+00 2.151386e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 812 + SD_Lyso_102 C_Lyso_104 1 0.000000e+00 3.010284e-06 ; 0.346644 -3.010284e-06 0.000000e+00 3.404925e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 813 + SD_Lyso_102 O_Lyso_104 1 0.000000e+00 1.395095e-06 ; 0.325125 -1.395095e-06 0.000000e+00 9.723620e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 814 + SD_Lyso_102 CA_Lyso_105 1 0.000000e+00 5.980752e-06 ; 0.367054 -5.980752e-06 0.000000e+00 6.085327e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 816 + SD_Lyso_102 CB_Lyso_105 1 0.000000e+00 7.596429e-06 ; 0.374442 -7.596429e-06 0.000000e+00 4.421327e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 817 + SD_Lyso_102 CG_Lyso_105 1 0.000000e+00 4.441392e-06 ; 0.358063 -4.441392e-06 0.000000e+00 6.542412e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 818 + SD_Lyso_102 CD_Lyso_105 1 0.000000e+00 3.142923e-06 ; 0.347892 -3.142923e-06 0.000000e+00 4.718025e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 819 + SD_Lyso_102 OE1_Lyso_105 1 0.000000e+00 9.600473e-07 ; 0.315155 -9.600473e-07 0.000000e+00 3.460225e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 820 + SD_Lyso_102 NE2_Lyso_105 1 0.000000e+00 1.234201e-05 ; 0.389896 -1.234201e-05 0.000000e+00 6.428690e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 793 821 SD_Lyso_102 CG_Lyso_106 1 3.109941e-03 1.710121e-05 ; 0.420126 1.413896e-01 4.478853e-02 2.948342e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 827 SD_Lyso_102 SD_Lyso_106 1 3.412194e-03 1.680937e-05 ; 0.412496 1.731633e-01 7.084140e-02 2.530267e-03 0.005541 0.001441 2.724050e-06 0.498466 True md_ensemble 793 828 SD_Lyso_102 CE_Lyso_106 1 2.808617e-03 8.535434e-06 ; 0.380588 2.310465e-01 4.399750e-01 5.159155e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 829 - SD_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.264319e-05 ; 0.390680 -1.264319e-05 2.887500e-06 1.498350e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 853 - SD_Lyso_102 C_Lyso_110 1 0.000000e+00 3.036511e-06 ; 0.346895 -3.036511e-06 5.716650e-04 4.706250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 854 - SD_Lyso_102 O_Lyso_110 1 0.000000e+00 9.837451e-07 ; 0.315796 -9.837451e-07 4.996050e-04 0.000000e+00 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 855 - SD_Lyso_102 N_Lyso_111 1 0.000000e+00 1.665188e-06 ; 0.329955 -1.665188e-06 8.627275e-04 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 793 856 SD_Lyso_102 CA_Lyso_111 1 6.672149e-03 4.100199e-05 ; 0.427980 2.714355e-01 2.673056e-01 2.519500e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 857 SD_Lyso_102 CB_Lyso_111 1 8.211635e-03 5.496512e-05 ; 0.434120 3.066988e-01 5.268691e-01 1.860650e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 858 SD_Lyso_102 CG1_Lyso_111 1 3.056568e-03 7.406381e-06 ; 0.366490 3.153566e-01 6.223808e-01 2.023175e-04 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 859 SD_Lyso_102 CG2_Lyso_111 1 3.056568e-03 7.406381e-06 ; 0.366490 3.153566e-01 6.223808e-01 2.023175e-04 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 860 - SD_Lyso_102 C_Lyso_111 1 0.000000e+00 2.834490e-06 ; 0.344910 -2.834490e-06 9.394875e-04 2.572500e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 861 - SD_Lyso_102 O_Lyso_111 1 0.000000e+00 1.357052e-06 ; 0.324377 -1.357052e-06 2.791500e-05 6.205000e-06 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 793 862 - SD_Lyso_102 CA_Lyso_114 1 0.000000e+00 1.393046e-05 ; 0.393850 -1.393046e-05 1.091522e-03 7.129250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 873 SD_Lyso_102 CB_Lyso_114 1 2.513962e-03 1.010958e-05 ; 0.398776 1.562875e-01 2.915545e-02 7.496750e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 874 SD_Lyso_102 CG_Lyso_114 1 1.932096e-03 5.281340e-06 ; 0.373926 1.767067e-01 4.318794e-02 2.501500e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 875 SD_Lyso_102 CD1_Lyso_114 1 1.647897e-03 3.079268e-06 ; 0.350956 2.204716e-01 1.002546e-01 4.145000e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 876 @@ -46877,8 +52507,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- SD_Lyso_102 CG_Lyso_133 1 1.353339e-02 1.491951e-04 ; 0.471764 3.069014e-01 5.289268e-01 2.501750e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1036 SD_Lyso_102 CD1_Lyso_133 1 4.140801e-03 1.364469e-05 ; 0.385756 3.141558e-01 6.081639e-01 2.500500e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1037 SD_Lyso_102 CD2_Lyso_133 1 4.140801e-03 1.364469e-05 ; 0.385756 3.141558e-01 6.081639e-01 2.500500e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1038 - SD_Lyso_102 CG_Lyso_138 1 0.000000e+00 2.989817e-06 ; 0.346447 -2.989817e-06 6.412225e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1075 - SD_Lyso_102 CD1_Lyso_138 1 0.000000e+00 3.384836e-06 ; 0.350048 -3.384836e-06 2.427425e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1076 SD_Lyso_102 CD2_Lyso_138 1 4.321784e-03 2.253369e-05 ; 0.416417 2.072211e-01 7.769092e-02 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1077 SD_Lyso_102 NE1_Lyso_138 1 2.557750e-03 1.345461e-05 ; 0.417031 1.215585e-01 1.494480e-02 0.000000e+00 0.005541 0.001441 2.025676e-06 0.486313 True md_ensemble 793 1078 SD_Lyso_102 CE2_Lyso_138 1 4.923139e-03 2.197741e-05 ; 0.405779 2.757069e-01 2.902049e-01 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1079 @@ -46886,23 +52514,43 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- SD_Lyso_102 CZ2_Lyso_138 1 3.446079e-03 9.109038e-06 ; 0.371842 3.259252e-01 7.627408e-01 2.309750e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1081 SD_Lyso_102 CZ3_Lyso_138 1 3.739901e-03 1.106068e-05 ; 0.378867 3.161393e-01 6.318244e-01 2.497250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1082 SD_Lyso_102 CH2_Lyso_138 1 2.345847e-03 4.152617e-06 ; 0.347806 3.312970e-01 8.458029e-01 2.501500e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 793 1083 - SD_Lyso_102 CA_Lyso_149 1 0.000000e+00 1.595441e-05 ; 0.398327 -1.595441e-05 4.052175e-04 0.000000e+00 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1174 SD_Lyso_102 CB_Lyso_149 1 1.309448e-02 1.396282e-04 ; 0.469153 3.070037e-01 5.299690e-01 2.500000e-09 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1175 SD_Lyso_102 CG1_Lyso_149 1 2.549114e-03 4.874926e-06 ; 0.352314 3.332349e-01 8.779391e-01 2.501000e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1176 SD_Lyso_102 CG2_Lyso_149 1 2.549114e-03 4.874926e-06 ; 0.352314 3.332349e-01 8.779391e-01 2.501000e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1177 - SD_Lyso_102 CA_Lyso_150 1 0.000000e+00 1.670254e-05 ; 0.399851 -1.670254e-05 2.809425e-04 0.000000e+00 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 793 1181 SD_Lyso_102 CG1_Lyso_150 1 3.579985e-03 3.254075e-05 ; 0.456833 9.846341e-02 9.582647e-03 0.000000e+00 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 793 1183 SD_Lyso_102 CD_Lyso_150 1 3.483670e-03 1.335883e-05 ; 0.395629 2.271149e-01 1.139259e-01 0.000000e+00 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1185 - SD_Lyso_102 CB_Lyso_153 1 0.000000e+00 5.853432e-06 ; 0.366396 -5.853432e-06 3.655000e-04 0.000000e+00 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 793 1204 CE_Lyso_102 C_Lyso_102 1 0.000000e+00 6.026306e-05 ; 0.444977 -6.026306e-05 1.776768e-02 2.477851e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 795 - CE_Lyso_102 O_Lyso_102 1 0.000000e+00 2.706002e-06 ; 0.343580 -2.706002e-06 1.701250e-05 5.613670e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 796 - CE_Lyso_102 CA_Lyso_106 1 0.000000e+00 4.262802e-05 ; 0.432323 -4.262802e-05 1.639000e-05 2.990057e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 825 + CE_Lyso_102 O_Lyso_102 1 0.000000e+00 1.685548e-06 ; 0.330290 -1.685548e-06 1.701250e-05 5.613670e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 796 + CE_Lyso_102 N_Lyso_103 1 0.000000e+00 2.151422e-06 ; 0.337075 -2.151422e-06 0.000000e+00 5.801264e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 797 + CE_Lyso_102 CA_Lyso_103 1 0.000000e+00 1.715944e-05 ; 0.400752 -1.715944e-05 0.000000e+00 7.258005e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 798 + CE_Lyso_102 CB_Lyso_103 1 0.000000e+00 1.487709e-05 ; 0.396013 -1.487709e-05 0.000000e+00 2.586108e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 799 + CE_Lyso_102 CG1_Lyso_103 1 0.000000e+00 1.080846e-05 ; 0.385609 -1.080846e-05 0.000000e+00 2.252863e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 800 + CE_Lyso_102 CG2_Lyso_103 1 0.000000e+00 1.080846e-05 ; 0.385609 -1.080846e-05 0.000000e+00 2.252863e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 801 + CE_Lyso_102 C_Lyso_103 1 0.000000e+00 2.912306e-06 ; 0.345690 -2.912306e-06 0.000000e+00 2.906322e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 802 + CE_Lyso_102 O_Lyso_103 1 0.000000e+00 3.123827e-06 ; 0.347715 -3.123827e-06 0.000000e+00 5.369742e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 803 + CE_Lyso_102 N_Lyso_104 1 0.000000e+00 1.231640e-06 ; 0.321766 -1.231640e-06 0.000000e+00 6.406900e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 804 + CE_Lyso_102 CA_Lyso_104 1 0.000000e+00 1.757360e-05 ; 0.401549 -1.757360e-05 0.000000e+00 4.375302e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 805 + CE_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.811535e-05 ; 0.402566 -1.811535e-05 0.000000e+00 3.994703e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 806 + CE_Lyso_102 CG_Lyso_104 1 0.000000e+00 2.808908e-06 ; 0.344650 -2.808908e-06 0.000000e+00 1.684377e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 807 + CE_Lyso_102 CD1_Lyso_104 1 0.000000e+00 5.427461e-06 ; 0.364096 -5.427461e-06 0.000000e+00 2.737928e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 808 + CE_Lyso_102 CD2_Lyso_104 1 0.000000e+00 5.427461e-06 ; 0.364096 -5.427461e-06 0.000000e+00 2.737928e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 809 + CE_Lyso_102 CE1_Lyso_104 1 0.000000e+00 8.386207e-06 ; 0.377541 -8.386207e-06 0.000000e+00 3.475974e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 810 + CE_Lyso_102 CE2_Lyso_104 1 0.000000e+00 8.386207e-06 ; 0.377541 -8.386207e-06 0.000000e+00 3.475974e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 811 + CE_Lyso_102 CZ_Lyso_104 1 0.000000e+00 7.682094e-06 ; 0.374792 -7.682094e-06 0.000000e+00 3.503787e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 812 + CE_Lyso_102 C_Lyso_104 1 0.000000e+00 2.256109e-06 ; 0.338413 -2.256109e-06 0.000000e+00 7.701817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 813 + CE_Lyso_102 O_Lyso_104 1 0.000000e+00 5.388371e-06 ; 0.363877 -5.388371e-06 0.000000e+00 1.333078e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 814 + CE_Lyso_102 N_Lyso_105 1 0.000000e+00 2.761124e-06 ; 0.344157 -2.761124e-06 0.000000e+00 1.504805e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 794 815 + CE_Lyso_102 CA_Lyso_105 1 0.000000e+00 1.756306e-05 ; 0.401529 -1.756306e-05 0.000000e+00 1.039636e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 816 + CE_Lyso_102 CB_Lyso_105 1 0.000000e+00 1.312583e-05 ; 0.391902 -1.312583e-05 0.000000e+00 7.831790e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 817 + CE_Lyso_102 CG_Lyso_105 1 0.000000e+00 1.184848e-05 ; 0.388572 -1.184848e-05 0.000000e+00 1.356336e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 818 + CE_Lyso_102 CD_Lyso_105 1 0.000000e+00 2.876427e-06 ; 0.345333 -2.876427e-06 0.000000e+00 8.940792e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 819 + CE_Lyso_102 OE1_Lyso_105 1 0.000000e+00 2.295105e-06 ; 0.338896 -2.295105e-06 0.000000e+00 6.485263e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 794 820 + CE_Lyso_102 NE2_Lyso_105 1 0.000000e+00 8.987557e-06 ; 0.379726 -8.987557e-06 0.000000e+00 1.272753e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 794 821 + CE_Lyso_102 CA_Lyso_106 1 0.000000e+00 2.638667e-05 ; 0.415383 -2.638667e-05 1.639000e-05 2.990057e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 825 CE_Lyso_102 CB_Lyso_106 1 5.758737e-03 6.194758e-05 ; 0.469839 1.338351e-01 4.634323e-02 3.528010e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 826 CE_Lyso_102 CG_Lyso_106 1 5.454966e-03 3.476943e-05 ; 0.430594 2.139570e-01 3.255447e-01 5.303690e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 827 CE_Lyso_102 SD_Lyso_106 1 1.935717e-03 3.725009e-06 ; 0.352680 2.514758e-01 5.488291e-01 4.343710e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 794 828 CE_Lyso_102 CE_Lyso_106 1 1.327911e-03 1.873182e-06 ; 0.334890 2.353413e-01 7.552869e-01 8.154012e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 829 - CE_Lyso_102 CA_Lyso_110 1 0.000000e+00 1.335605e-05 ; 0.392470 -1.335605e-05 5.078325e-04 2.148825e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 853 - CE_Lyso_102 C_Lyso_110 1 0.000000e+00 4.826996e-06 ; 0.360556 -4.826996e-06 1.253082e-03 6.956250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 854 CE_Lyso_102 CA_Lyso_111 1 1.144104e-02 1.025323e-04 ; 0.455756 3.191612e-01 6.696546e-01 1.712375e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 857 CE_Lyso_102 CB_Lyso_111 1 1.192384e-02 1.099423e-04 ; 0.457922 3.233013e-01 7.251854e-01 4.403075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 858 CE_Lyso_102 CG1_Lyso_111 1 4.629389e-03 1.705663e-05 ; 0.393002 3.141189e-01 6.077327e-01 3.554625e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 859 @@ -46915,11 +52563,9 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CE_Lyso_102 CE1_Lyso_114 1 1.236202e-03 1.191612e-06 ; 0.314297 3.206151e-01 6.886538e-01 3.598650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 878 CE_Lyso_102 CE2_Lyso_114 1 1.236202e-03 1.191612e-06 ; 0.314297 3.206151e-01 6.886538e-01 3.598650e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 879 CE_Lyso_102 CZ_Lyso_114 1 1.717275e-03 2.253192e-06 ; 0.330872 3.272063e-01 7.817779e-01 3.963625e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 880 - CE_Lyso_102 OG_Lyso_117 1 0.000000e+00 2.977349e-06 ; 0.346327 -2.977349e-06 8.448750e-05 7.749250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 794 901 CE_Lyso_102 CG_Lyso_118 1 4.209571e-03 4.103813e-05 ; 0.462195 1.079514e-01 1.150207e-02 1.230325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 907 CE_Lyso_102 CD1_Lyso_118 1 2.287583e-03 1.122449e-05 ; 0.412222 1.165541e-01 1.357277e-02 1.225375e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 908 CE_Lyso_102 CD2_Lyso_118 1 2.287583e-03 1.122449e-05 ; 0.412222 1.165541e-01 1.357277e-02 1.225375e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 909 - CE_Lyso_102 CG_Lyso_121 1 0.000000e+00 2.584322e-05 ; 0.414663 -2.584322e-05 8.065450e-04 6.274250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 934 CE_Lyso_102 CD1_Lyso_121 1 3.177040e-03 2.250808e-05 ; 0.438247 1.121107e-01 1.246050e-02 1.000325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 935 CE_Lyso_102 CD2_Lyso_121 1 3.177040e-03 2.250808e-05 ; 0.438247 1.121107e-01 1.246050e-02 1.000325e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 936 CE_Lyso_102 CA_Lyso_133 1 1.124553e-02 2.135800e-04 ; 0.516531 1.480263e-01 2.487031e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1034 @@ -46927,8 +52573,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CE_Lyso_102 CG_Lyso_133 1 9.003902e-03 5.984720e-05 ; 0.433613 3.386552e-01 9.744544e-01 5.210250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1036 CE_Lyso_102 CD1_Lyso_133 1 2.461879e-03 4.471483e-06 ; 0.349299 3.388611e-01 9.783232e-01 6.864000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 1037 CE_Lyso_102 CD2_Lyso_133 1 2.461879e-03 4.471483e-06 ; 0.349299 3.388611e-01 9.783232e-01 6.864000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 794 1038 - CE_Lyso_102 CB_Lyso_136 1 0.000000e+00 1.203493e-05 ; 0.389078 -1.203493e-05 1.075412e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 1057 - CE_Lyso_102 OG_Lyso_136 1 0.000000e+00 2.731385e-06 ; 0.343847 -2.731385e-06 1.833525e-04 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 794 1058 CE_Lyso_102 CA_Lyso_138 1 5.543060e-03 1.052229e-04 ; 0.516488 7.300103e-02 5.870797e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 794 1073 CE_Lyso_102 CB_Lyso_138 1 8.380245e-03 6.432267e-05 ; 0.444138 2.729539e-01 2.752314e-01 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 794 1074 CE_Lyso_102 CG_Lyso_138 1 4.118320e-03 1.402745e-05 ; 0.387891 3.022744e-01 4.838697e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 794 1075 @@ -46956,11 +52600,19 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- C_Lyso_102 N_Lyso_104 1 0.000000e+00 9.774099e-07 ; 0.315626 -9.774099e-07 9.999989e-01 9.806302e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 804 C_Lyso_102 CA_Lyso_104 1 0.000000e+00 3.830424e-06 ; 0.353675 -3.830424e-06 1.000000e+00 8.697560e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 805 C_Lyso_102 CB_Lyso_104 1 0.000000e+00 1.253887e-05 ; 0.390411 -1.253887e-05 7.055803e-01 2.224460e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 806 + C_Lyso_102 CG_Lyso_104 1 0.000000e+00 1.518111e-06 ; 0.327423 -1.518111e-06 0.000000e+00 4.231176e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 807 + C_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.118775e-06 ; 0.336646 -2.118775e-06 0.000000e+00 8.892109e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 808 + C_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.118775e-06 ; 0.336646 -2.118775e-06 0.000000e+00 8.892109e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 809 + C_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.832842e-06 ; 0.332604 -1.832842e-06 0.000000e+00 5.691011e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 810 + C_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.832842e-06 ; 0.332604 -1.832842e-06 0.000000e+00 5.691011e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 811 + C_Lyso_102 CZ_Lyso_104 1 0.000000e+00 1.399312e-06 ; 0.325207 -1.399312e-06 0.000000e+00 2.439188e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 812 C_Lyso_102 C_Lyso_104 1 3.045492e-03 1.319842e-05 ; 0.403779 1.756842e-01 9.953829e-01 3.386897e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 813 + C_Lyso_102 O_Lyso_104 1 0.000000e+00 5.083470e-07 ; 0.298891 -5.083470e-07 0.000000e+00 2.816309e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 795 814 C_Lyso_102 N_Lyso_105 1 1.629213e-03 2.219921e-06 ; 0.332961 2.989223e-01 9.999972e-01 3.176242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 815 C_Lyso_102 CA_Lyso_105 1 4.374168e-03 1.768185e-05 ; 0.399122 2.705224e-01 9.999928e-01 5.485910e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 816 C_Lyso_102 CB_Lyso_105 1 3.805214e-03 1.280512e-05 ; 0.387110 2.826926e-01 1.000000e+00 4.340560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 817 C_Lyso_102 CG_Lyso_105 1 0.000000e+00 2.658643e-05 ; 0.415644 -2.658643e-05 1.021444e-02 5.902528e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 818 + C_Lyso_102 NE2_Lyso_105 1 0.000000e+00 2.749054e-06 ; 0.344032 -2.749054e-06 0.000000e+00 2.111412e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 795 821 C_Lyso_102 C_Lyso_105 1 7.745459e-03 4.559872e-05 ; 0.424930 3.289135e-01 8.078866e-01 1.961475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 822 C_Lyso_102 N_Lyso_106 1 3.093626e-03 7.040540e-06 ; 0.362680 3.398361e-01 9.968516e-01 2.525500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 824 C_Lyso_102 CA_Lyso_106 1 1.032561e-02 7.846214e-05 ; 0.443395 3.397123e-01 9.944798e-01 1.607875e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 825 @@ -46972,18 +52624,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- C_Lyso_102 N_Lyso_107 1 3.527056e-03 1.376599e-05 ; 0.396795 2.259213e-01 1.113390e-01 2.045000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 832 C_Lyso_102 CA_Lyso_107 1 6.219717e-03 5.472840e-05 ; 0.454367 1.767130e-01 4.319316e-02 5.155250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 833 C_Lyso_102 O_Lyso_107 1 1.270134e-03 3.914983e-06 ; 0.381487 1.030170e-01 1.046020e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 795 835 - C_Lyso_102 CA_Lyso_110 1 0.000000e+00 7.401247e-06 ; 0.373630 -7.401247e-06 4.784675e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 795 853 - C_Lyso_102 C_Lyso_110 1 0.000000e+00 3.628840e-06 ; 0.352085 -3.628840e-06 1.076700e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 854 - C_Lyso_102 N_Lyso_111 1 0.000000e+00 1.823348e-06 ; 0.332460 -1.823348e-06 3.671050e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 795 856 C_Lyso_102 CA_Lyso_111 1 8.447222e-03 1.084780e-04 ; 0.483917 1.644470e-01 3.411213e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 857 C_Lyso_102 CB_Lyso_111 1 1.086987e-02 8.778823e-05 ; 0.447922 3.364745e-01 9.344109e-01 2.514250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 795 858 C_Lyso_102 CG1_Lyso_111 1 1.377690e-03 1.416334e-06 ; 0.317689 3.350252e-01 9.087104e-01 4.999250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 795 859 C_Lyso_102 CG2_Lyso_111 1 1.377690e-03 1.416334e-06 ; 0.317689 3.350252e-01 9.087104e-01 4.999250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 795 860 - C_Lyso_102 CD1_Lyso_114 1 0.000000e+00 3.428074e-06 ; 0.350419 -3.428074e-06 1.784925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 876 - C_Lyso_102 CD2_Lyso_114 1 0.000000e+00 3.428074e-06 ; 0.350419 -3.428074e-06 1.784925e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 877 - C_Lyso_102 CE1_Lyso_114 1 0.000000e+00 2.764774e-06 ; 0.344195 -2.764774e-06 9.481925e-04 8.920000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 878 - C_Lyso_102 CE2_Lyso_114 1 0.000000e+00 2.764774e-06 ; 0.344195 -2.764774e-06 9.481925e-04 8.920000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 795 879 - C_Lyso_102 NE1_Lyso_138 1 0.000000e+00 2.419524e-06 ; 0.340391 -2.419524e-06 3.351300e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 795 1078 O_Lyso_102 O_Lyso_102 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 796 O_Lyso_102 CB_Lyso_103 1 0.000000e+00 2.640423e-05 ; 0.415406 -2.640423e-05 9.999879e-01 9.999927e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 799 O_Lyso_102 CG1_Lyso_103 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 7.700072e-02 3.154534e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 800 @@ -46993,13 +52637,21 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 N_Lyso_104 1 0.000000e+00 1.907390e-06 ; 0.333711 -1.907390e-06 9.999707e-01 7.854814e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 804 O_Lyso_102 CA_Lyso_104 1 0.000000e+00 4.479505e-06 ; 0.358318 -4.479505e-06 9.997084e-01 6.070431e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 805 O_Lyso_102 CB_Lyso_104 1 0.000000e+00 2.041071e-06 ; 0.335600 -2.041071e-06 4.632152e-03 2.342463e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 806 + O_Lyso_102 CG_Lyso_104 1 0.000000e+00 8.051311e-07 ; 0.310567 -8.051311e-07 0.000000e+00 1.168352e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 807 + O_Lyso_102 CD1_Lyso_104 1 0.000000e+00 2.065825e-06 ; 0.335937 -2.065825e-06 0.000000e+00 1.430581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 808 + O_Lyso_102 CD2_Lyso_104 1 0.000000e+00 2.065825e-06 ; 0.335937 -2.065825e-06 0.000000e+00 1.430581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 809 + O_Lyso_102 CE1_Lyso_104 1 0.000000e+00 1.853854e-06 ; 0.332920 -1.853854e-06 0.000000e+00 1.153551e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 810 + O_Lyso_102 CE2_Lyso_104 1 0.000000e+00 1.853854e-06 ; 0.332920 -1.853854e-06 0.000000e+00 1.153551e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 811 + O_Lyso_102 CZ_Lyso_104 1 0.000000e+00 1.221393e-06 ; 0.321542 -1.221393e-06 0.000000e+00 7.722374e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 812 O_Lyso_102 C_Lyso_104 1 1.570496e-03 3.210061e-06 ; 0.356243 1.920881e-01 9.630446e-01 2.389856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 813 O_Lyso_102 O_Lyso_104 1 1.800757e-03 1.105919e-05 ; 0.427935 7.330393e-02 3.794064e-01 9.257756e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 814 O_Lyso_102 N_Lyso_105 1 4.206473e-04 1.701194e-07 ; 0.271940 2.600293e-01 1.000000e+00 6.713392e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 815 O_Lyso_102 CA_Lyso_105 1 1.022335e-03 1.083809e-06 ; 0.319320 2.410867e-01 1.000000e+00 9.665957e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 816 O_Lyso_102 CB_Lyso_105 1 9.973865e-04 9.984885e-07 ; 0.316286 2.490714e-01 9.999785e-01 8.289105e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 817 O_Lyso_102 CG_Lyso_105 1 3.388254e-03 1.828515e-05 ; 0.418813 1.569616e-01 2.368035e-01 1.155220e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 818 + O_Lyso_102 CD_Lyso_105 1 0.000000e+00 9.423139e-07 ; 0.314666 -9.423139e-07 0.000000e+00 3.589580e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 819 O_Lyso_102 OE1_Lyso_105 1 2.313717e-03 1.555503e-05 ; 0.434437 8.603788e-02 4.908253e-02 9.373695e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 820 + O_Lyso_102 NE2_Lyso_105 1 0.000000e+00 9.925448e-07 ; 0.316031 -9.925448e-07 0.000000e+00 5.360720e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 796 821 O_Lyso_102 C_Lyso_105 1 1.660732e-03 2.028029e-06 ; 0.326936 3.399890e-01 9.997880e-01 8.128575e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 822 O_Lyso_102 O_Lyso_105 1 6.157413e-03 3.943031e-05 ; 0.430929 2.403844e-01 7.050092e-01 6.907307e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 823 O_Lyso_102 N_Lyso_106 1 3.456652e-04 8.785638e-08 ; 0.251682 3.399994e-01 9.999875e-01 1.049375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 824 @@ -47018,18 +52670,13 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 796 842 O_Lyso_102 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 844 O_Lyso_102 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 851 - O_Lyso_102 CA_Lyso_110 1 0.000000e+00 2.336490e-06 ; 0.339401 -2.336490e-06 5.085875e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 796 853 - O_Lyso_102 C_Lyso_110 1 0.000000e+00 1.227403e-06 ; 0.321674 -1.227403e-06 6.062500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 854 - O_Lyso_102 O_Lyso_110 1 0.000000e+00 3.485639e-06 ; 0.350906 -3.485639e-06 4.996550e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 796 855 - O_Lyso_102 N_Lyso_111 1 0.000000e+00 5.572090e-07 ; 0.301186 -5.572090e-07 5.025325e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 796 856 + O_Lyso_102 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 855 O_Lyso_102 CB_Lyso_111 1 7.951911e-03 5.449277e-05 ; 0.435824 2.900976e-01 3.827957e-01 3.968250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 796 858 O_Lyso_102 CG1_Lyso_111 1 1.175467e-03 1.036016e-06 ; 0.309642 3.334219e-01 8.811031e-01 4.538250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 859 O_Lyso_102 CG2_Lyso_111 1 1.175467e-03 1.036016e-06 ; 0.309642 3.334219e-01 8.811031e-01 4.538250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 796 860 O_Lyso_102 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 862 O_Lyso_102 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 867 O_Lyso_102 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 871 - O_Lyso_102 CE1_Lyso_114 1 0.000000e+00 1.130713e-06 ; 0.319482 -1.130713e-06 1.302800e-04 2.399500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 878 - O_Lyso_102 CE2_Lyso_114 1 0.000000e+00 1.130713e-06 ; 0.319482 -1.130713e-06 1.302800e-04 2.399500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 796 879 O_Lyso_102 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 882 O_Lyso_102 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 889 O_Lyso_102 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 894 @@ -47062,7 +52709,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1054 O_Lyso_102 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1060 O_Lyso_102 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1071 - O_Lyso_102 NE1_Lyso_138 1 0.000000e+00 7.333076e-07 ; 0.308158 -7.333076e-07 4.905075e-04 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 796 1078 O_Lyso_102 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1085 O_Lyso_102 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1097 O_Lyso_102 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 796 1102 @@ -47096,7 +52742,13 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- O_Lyso_102 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 796 1284 N_Lyso_103 CA_Lyso_104 1 0.000000e+00 3.311588e-06 ; 0.349411 -3.311588e-06 1.000000e+00 9.999282e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 805 N_Lyso_103 CB_Lyso_104 1 0.000000e+00 4.898404e-06 ; 0.360998 -4.898404e-06 6.378664e-01 1.849955e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 806 + N_Lyso_103 CG_Lyso_104 1 0.000000e+00 5.221969e-07 ; 0.299562 -5.221969e-07 0.000000e+00 9.299090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 807 + N_Lyso_103 CD1_Lyso_104 1 0.000000e+00 8.986337e-07 ; 0.313424 -8.986337e-07 0.000000e+00 2.473219e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 808 + N_Lyso_103 CD2_Lyso_104 1 0.000000e+00 8.986337e-07 ; 0.313424 -8.986337e-07 0.000000e+00 2.473219e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 809 + N_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.751622e-06 ; 0.331350 -1.751622e-06 0.000000e+00 4.143197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 810 + N_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.751622e-06 ; 0.331350 -1.751622e-06 0.000000e+00 4.143197e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 811 N_Lyso_103 C_Lyso_104 1 2.845101e-03 1.399177e-05 ; 0.412378 1.446315e-01 4.648958e-01 2.875242e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 813 + N_Lyso_103 O_Lyso_104 1 0.000000e+00 1.893250e-07 ; 0.275275 -1.893250e-07 0.000000e+00 1.155540e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 797 814 N_Lyso_103 N_Lyso_105 1 3.924880e-03 1.167753e-05 ; 0.379246 3.297933e-01 8.837286e-01 1.549692e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 797 815 N_Lyso_103 CA_Lyso_105 1 1.332038e-02 1.366979e-04 ; 0.466166 3.244973e-01 7.420695e-01 8.122525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 816 N_Lyso_103 CB_Lyso_105 1 4.104969e-03 3.308731e-05 ; 0.447774 1.273205e-01 1.669719e-02 3.786725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 817 @@ -47104,12 +52756,10 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- N_Lyso_103 CA_Lyso_106 1 9.572978e-03 1.111935e-04 ; 0.475889 2.060415e-01 7.594735e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 825 N_Lyso_103 CB_Lyso_106 1 4.811722e-03 3.688267e-05 ; 0.444038 1.569346e-01 2.952075e-02 4.729500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 826 N_Lyso_103 CG_Lyso_106 1 6.127545e-03 4.524731e-05 ; 0.441284 2.074533e-01 7.803880e-02 8.750750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 827 - N_Lyso_103 SD_Lyso_106 1 0.000000e+00 1.619373e-06 ; 0.329189 -1.619373e-06 1.047557e-03 3.253750e-05 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 797 828 N_Lyso_103 N_Lyso_107 1 1.753508e-03 6.033972e-06 ; 0.388552 1.273949e-01 1.672111e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 797 832 N_Lyso_103 CA_Lyso_107 1 4.536060e-03 3.023925e-05 ; 0.433826 1.701087e-01 3.803848e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 797 833 N_Lyso_103 C_Lyso_107 1 2.147505e-03 1.049311e-05 ; 0.411935 1.098764e-01 1.193612e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 797 834 N_Lyso_103 O_Lyso_107 1 9.896565e-04 2.269298e-06 ; 0.363135 1.078990e-01 1.149049e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 797 835 - N_Lyso_103 CA_Lyso_108 1 0.000000e+00 9.906691e-06 ; 0.382820 -9.906691e-06 1.923150e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 837 N_Lyso_103 CB_Lyso_111 1 8.960119e-03 6.011486e-05 ; 0.434288 3.338764e-01 8.888435e-01 5.009250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 797 858 N_Lyso_103 CG1_Lyso_111 1 1.453873e-03 1.576484e-06 ; 0.320524 3.351994e-01 9.117616e-01 4.997250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 797 859 N_Lyso_103 CG2_Lyso_111 1 1.453873e-03 1.576484e-06 ; 0.320524 3.351994e-01 9.117616e-01 4.997250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 797 860 @@ -47117,12 +52767,20 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 CG_Lyso_104 1 0.000000e+00 5.861893e-05 ; 0.443952 -5.861893e-05 3.876101e-01 6.155628e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 807 CA_Lyso_103 CD1_Lyso_104 1 0.000000e+00 7.231863e-05 ; 0.451791 -7.231863e-05 2.095659e-01 3.669743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 808 CA_Lyso_103 CD2_Lyso_104 1 0.000000e+00 7.231863e-05 ; 0.451791 -7.231863e-05 2.095659e-01 3.669743e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 809 + CA_Lyso_103 CE1_Lyso_104 1 0.000000e+00 9.986474e-06 ; 0.383075 -9.986474e-06 0.000000e+00 1.197193e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 810 + CA_Lyso_103 CE2_Lyso_104 1 0.000000e+00 9.986474e-06 ; 0.383075 -9.986474e-06 0.000000e+00 1.197193e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 811 + CA_Lyso_103 CZ_Lyso_104 1 0.000000e+00 6.311507e-06 ; 0.368704 -6.311507e-06 0.000000e+00 2.212235e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 812 CA_Lyso_103 C_Lyso_104 1 0.000000e+00 8.144972e-06 ; 0.376624 -8.144972e-06 1.000000e+00 9.999927e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 813 CA_Lyso_103 O_Lyso_104 1 0.000000e+00 4.159407e-05 ; 0.431439 -4.159407e-05 1.256702e-01 6.961248e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 814 CA_Lyso_103 N_Lyso_105 1 0.000000e+00 2.191434e-06 ; 0.337593 -2.191434e-06 9.999952e-01 4.475729e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 815 CA_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.679477e-05 ; 0.400035 -1.679477e-05 1.000000e+00 4.258878e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 816 CA_Lyso_103 CB_Lyso_105 1 8.933687e-03 1.855598e-04 ; 0.524295 1.075270e-01 7.940498e-01 1.002877e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 817 + CA_Lyso_103 CG_Lyso_105 1 0.000000e+00 2.527720e-05 ; 0.413899 -2.527720e-05 0.000000e+00 1.253756e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 818 + CA_Lyso_103 CD_Lyso_105 1 0.000000e+00 4.316670e-06 ; 0.357214 -4.316670e-06 0.000000e+00 7.762087e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 819 + CA_Lyso_103 OE1_Lyso_105 1 0.000000e+00 4.807645e-06 ; 0.360436 -4.807645e-06 0.000000e+00 4.037647e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 820 + CA_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.668952e-06 ; 0.374738 -7.668952e-06 0.000000e+00 1.403631e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 798 821 CA_Lyso_103 C_Lyso_105 1 1.016010e-02 1.242713e-04 ; 0.480005 2.076661e-01 8.628090e-01 1.586555e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 822 + CA_Lyso_103 O_Lyso_105 1 0.000000e+00 2.321530e-06 ; 0.339220 -2.321530e-06 0.000000e+00 2.636973e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 823 CA_Lyso_103 N_Lyso_106 1 5.988657e-03 2.702763e-05 ; 0.406518 3.317347e-01 9.996124e-01 1.688627e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 824 CA_Lyso_103 CA_Lyso_106 1 1.113274e-02 1.237680e-04 ; 0.472427 2.503432e-01 1.000000e+00 8.088895e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 825 CA_Lyso_103 CB_Lyso_106 1 1.270037e-02 1.660679e-04 ; 0.485376 2.428216e-01 7.928152e-01 7.411707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 826 @@ -47130,6 +52788,7 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 SD_Lyso_106 1 0.000000e+00 2.171347e-04 ; 0.495139 -2.171347e-04 7.164377e-03 2.769312e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 798 828 CA_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.760166e-04 ; 0.486552 -1.760166e-04 2.228450e-02 7.174190e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 798 829 CA_Lyso_103 C_Lyso_106 1 1.198924e-02 1.058758e-04 ; 0.454640 3.394114e-01 9.887378e-01 8.283825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 830 + CA_Lyso_103 O_Lyso_106 1 0.000000e+00 4.302995e-06 ; 0.357120 -4.302995e-06 0.000000e+00 1.823482e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 798 831 CA_Lyso_103 N_Lyso_107 1 3.095300e-03 7.044766e-06 ; 0.362683 3.400000e-01 1.000000e+00 2.605800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 832 CA_Lyso_103 CA_Lyso_107 1 4.443823e-03 1.452027e-05 ; 0.385215 3.400000e-01 1.000000e+00 1.412505e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 833 CA_Lyso_103 C_Lyso_107 1 3.863985e-03 1.097921e-05 ; 0.376348 3.399695e-01 9.994125e-01 7.433750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 834 @@ -47139,8 +52798,6 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CA_Lyso_103 CB_Lyso_108 1 1.898416e-02 3.451977e-04 ; 0.512798 2.610085e-01 2.187110e-01 1.041825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 838 CA_Lyso_103 CG_Lyso_108 1 2.008557e-02 3.751349e-04 ; 0.515091 2.688567e-01 2.543648e-01 1.772175e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 839 CA_Lyso_103 CD_Lyso_108 1 6.300441e-03 8.977885e-05 ; 0.492380 1.105371e-01 1.208884e-02 1.851700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 840 - CA_Lyso_103 CA_Lyso_110 1 0.000000e+00 3.521504e-05 ; 0.425495 -3.521504e-05 7.158825e-04 5.152500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 798 853 - CA_Lyso_103 C_Lyso_110 1 0.000000e+00 2.047008e-05 ; 0.406687 -2.047008e-05 3.497000e-05 2.900000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 798 854 CA_Lyso_103 N_Lyso_111 1 3.366258e-03 3.653511e-05 ; 0.470537 7.753974e-02 6.406590e-03 2.502000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 798 856 CA_Lyso_103 CA_Lyso_111 1 3.475654e-02 9.270475e-04 ; 0.546610 3.257699e-01 7.604655e-01 5.057000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 857 CA_Lyso_103 CB_Lyso_111 1 1.063811e-02 8.321797e-05 ; 0.445546 3.399785e-01 9.995869e-01 2.011400e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 798 858 @@ -47153,15 +52810,26 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_103 CD2_Lyso_104 1 0.000000e+00 4.850896e-05 ; 0.437004 -4.850896e-05 1.885436e-01 7.505309e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 809 CB_Lyso_103 CE1_Lyso_104 1 0.000000e+00 6.351636e-06 ; 0.368899 -6.351636e-06 5.258297e-03 2.808394e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 810 CB_Lyso_103 CE2_Lyso_104 1 0.000000e+00 6.351636e-06 ; 0.368899 -6.351636e-06 5.258297e-03 2.808394e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 811 - CB_Lyso_103 CZ_Lyso_104 1 0.000000e+00 1.443574e-05 ; 0.395021 -1.443574e-05 2.137500e-05 1.407487e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 812 + CB_Lyso_103 CZ_Lyso_104 1 0.000000e+00 6.035478e-06 ; 0.367332 -6.035478e-06 2.137500e-05 1.407487e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 812 CB_Lyso_103 C_Lyso_104 1 0.000000e+00 4.674987e-05 ; 0.435661 -4.674987e-05 6.998859e-01 7.918407e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 813 + CB_Lyso_103 O_Lyso_104 1 0.000000e+00 4.412804e-06 ; 0.357871 -4.412804e-06 0.000000e+00 3.849918e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 814 CB_Lyso_103 N_Lyso_105 1 0.000000e+00 1.102292e-04 ; 0.467941 -1.102292e-04 1.331528e-02 1.581381e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 815 CB_Lyso_103 CA_Lyso_105 1 0.000000e+00 1.204192e-03 ; 0.571116 -1.204192e-03 6.215327e-03 2.532541e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 816 + CB_Lyso_103 CB_Lyso_105 1 0.000000e+00 2.586949e-05 ; 0.414698 -2.586949e-05 0.000000e+00 1.141219e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 817 + CB_Lyso_103 CG_Lyso_105 1 0.000000e+00 3.121050e-05 ; 0.421236 -3.121050e-05 0.000000e+00 1.290978e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 818 + CB_Lyso_103 CD_Lyso_105 1 0.000000e+00 7.799191e-06 ; 0.375264 -7.799191e-06 0.000000e+00 2.860983e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 819 + CB_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.790037e-06 ; 0.353362 -3.790037e-06 0.000000e+00 1.523492e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 820 + CB_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.102795e-05 ; 0.386255 -1.102795e-05 0.000000e+00 3.747143e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 799 821 + CB_Lyso_103 C_Lyso_105 1 0.000000e+00 7.998414e-06 ; 0.376054 -7.998414e-06 0.000000e+00 3.407765e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 822 + CB_Lyso_103 O_Lyso_105 1 0.000000e+00 4.632760e-06 ; 0.359324 -4.632760e-06 0.000000e+00 4.349027e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 823 CB_Lyso_103 N_Lyso_106 1 0.000000e+00 8.655351e-06 ; 0.378536 -8.655351e-06 1.827127e-03 4.645250e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 824 CB_Lyso_103 CA_Lyso_106 1 1.460063e-02 4.643528e-04 ; 0.562876 1.147717e-01 2.075328e-01 2.280041e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 825 CB_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.803759e-04 ; 0.487545 -1.803759e-04 1.819884e-02 1.560957e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 826 CB_Lyso_103 CG_Lyso_106 1 0.000000e+00 2.346677e-04 ; 0.498354 -2.346677e-04 8.880577e-03 1.607486e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 827 + CB_Lyso_103 SD_Lyso_106 1 0.000000e+00 7.465980e-06 ; 0.373902 -7.465980e-06 0.000000e+00 8.598317e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 799 828 + CB_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.796900e-05 ; 0.402294 -1.796900e-05 0.000000e+00 1.469989e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 829 CB_Lyso_103 C_Lyso_106 1 6.029961e-03 8.849616e-05 ; 0.494806 1.027175e-01 1.841324e-02 2.551072e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 830 + CB_Lyso_103 O_Lyso_106 1 0.000000e+00 4.683637e-06 ; 0.359652 -4.683637e-06 0.000000e+00 3.321202e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 799 831 CB_Lyso_103 N_Lyso_107 1 9.836797e-03 7.445267e-05 ; 0.443103 3.249131e-01 7.480297e-01 1.168297e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 832 CB_Lyso_103 CA_Lyso_107 1 7.801840e-03 5.175767e-05 ; 0.433474 2.940081e-01 9.969779e-01 3.480710e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 799 833 CB_Lyso_103 C_Lyso_107 1 5.131510e-03 1.938006e-05 ; 0.394625 3.396840e-01 9.939387e-01 5.014625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 834 @@ -47174,7 +52842,8 @@ ND2_Lyso_101 OH_Lyso_161 1 8.148298e-04 4.941635e-07 ; 0.290938 3.358947e- CB_Lyso_103 OE1_Lyso_108 1 2.199395e-03 7.639386e-06 ; 0.389158 1.583026e-01 3.030816e-02 7.770775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 799 841 CB_Lyso_103 OE2_Lyso_108 1 2.199395e-03 7.639386e-06 ; 0.389158 1.583026e-01 3.030816e-02 7.770775e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 799 842 CB_Lyso_103 C_Lyso_108 1 8.923668e-03 1.166278e-04 ; 0.485337 1.706965e-01 3.847120e-02 1.465900e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 799 843 - CB_Lyso_103 N_Lyso_111 1 0.000000e+00 8.946118e-06 ; 0.379580 -8.946118e-06 4.408825e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 799 856 + CB_Lyso_103 CB_Lyso_109 1 0.000000e+00 6.839367e-05 ; 0.449695 -6.839367e-05 0.000000e+00 1.912640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 847 + CB_Lyso_103 CG2_Lyso_109 1 0.000000e+00 2.476992e-05 ; 0.413200 -2.476992e-05 0.000000e+00 1.914955e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 849 CB_Lyso_103 CA_Lyso_111 1 3.379430e-02 1.016914e-03 ; 0.557708 2.807647e-01 3.198688e-01 1.389825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 857 CB_Lyso_103 CB_Lyso_111 1 1.287848e-02 1.220180e-04 ; 0.460002 3.398170e-01 9.964850e-01 3.943550e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 799 858 CB_Lyso_103 CG1_Lyso_111 1 4.827836e-03 1.720650e-05 ; 0.390832 3.386510e-01 9.743748e-01 3.911325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 799 859 @@ -47189,11 +52858,25 @@ CG1_Lyso_103 CD2_Lyso_104 1 1.372523e-03 6.601528e-06 ; 0.410854 7.134023e- CG1_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 810 CG1_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 811 CG1_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.127957e-06 ; 0.347754 -3.127957e-06 1.697650e-03 1.380455e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 812 -CG1_Lyso_103 C_Lyso_104 1 0.000000e+00 6.444857e-06 ; 0.369347 -6.444857e-06 2.537900e-04 3.576798e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 813 +CG1_Lyso_103 C_Lyso_104 1 0.000000e+00 4.581162e-06 ; 0.358989 -4.581162e-06 0.000000e+00 2.080644e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 813 +CG1_Lyso_103 O_Lyso_104 1 0.000000e+00 2.607706e-06 ; 0.342522 -2.607706e-06 0.000000e+00 1.327594e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 814 +CG1_Lyso_103 N_Lyso_105 1 0.000000e+00 2.524133e-06 ; 0.341593 -2.524133e-06 0.000000e+00 4.983828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 815 +CG1_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.043392e-05 ; 0.406627 -2.043392e-05 0.000000e+00 9.578089e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 816 +CG1_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.076110e-05 ; 0.385468 -1.076110e-05 0.000000e+00 5.760883e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 817 +CG1_Lyso_103 CG_Lyso_105 1 0.000000e+00 1.607306e-05 ; 0.398573 -1.607306e-05 0.000000e+00 9.795736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 818 +CG1_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.546909e-06 ; 0.351415 -3.546909e-06 0.000000e+00 2.473482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 819 +CG1_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.012635e-06 ; 0.346667 -3.012635e-06 0.000000e+00 1.321511e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 820 +CG1_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.921717e-06 ; 0.375752 -7.921717e-06 0.000000e+00 3.700684e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 800 821 +CG1_Lyso_103 C_Lyso_105 1 0.000000e+00 3.419260e-06 ; 0.350344 -3.419260e-06 0.000000e+00 1.715197e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 822 +CG1_Lyso_103 O_Lyso_105 1 0.000000e+00 4.642224e-06 ; 0.359385 -4.642224e-06 0.000000e+00 2.301523e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 823 +CG1_Lyso_103 N_Lyso_106 1 0.000000e+00 1.779718e-06 ; 0.331789 -1.779718e-06 0.000000e+00 6.874172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 824 CG1_Lyso_103 CA_Lyso_106 1 0.000000e+00 1.093766e-05 ; 0.385991 -1.093766e-05 3.863752e-03 1.279971e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 825 -CG1_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.335614e-05 ; 0.392470 -1.335614e-05 1.061732e-03 8.642765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 826 -CG1_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.176531e-05 ; 0.388344 -1.176531e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 827 -CG1_Lyso_103 C_Lyso_106 1 0.000000e+00 4.910832e-06 ; 0.361074 -4.910832e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 830 +CG1_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.214947e-05 ; 0.389386 -1.214947e-05 7.337500e-06 1.462334e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 826 +CG1_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.078818e-05 ; 0.385548 -1.078818e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 827 +CG1_Lyso_103 SD_Lyso_106 1 0.000000e+00 5.622777e-06 ; 0.365171 -5.622777e-06 0.000000e+00 6.149850e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 800 828 +CG1_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.772894e-05 ; 0.401843 -1.772894e-05 0.000000e+00 1.022390e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 829 +CG1_Lyso_103 C_Lyso_106 1 0.000000e+00 4.843006e-06 ; 0.360656 -4.843006e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 830 +CG1_Lyso_103 O_Lyso_106 1 0.000000e+00 1.600165e-06 ; 0.328862 -1.600165e-06 0.000000e+00 2.189385e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 831 CG1_Lyso_103 N_Lyso_107 1 3.450507e-03 1.456634e-05 ; 0.402017 2.043409e-01 7.350231e-02 1.094157e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 800 832 CG1_Lyso_103 CA_Lyso_107 1 4.737568e-03 1.919371e-05 ; 0.399271 2.923425e-01 8.968649e-01 3.233170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 800 833 CG1_Lyso_103 C_Lyso_107 1 2.555586e-03 5.004203e-06 ; 0.353705 3.262769e-01 7.679202e-01 5.999800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 800 834 @@ -47209,7 +52892,7 @@ CG1_Lyso_103 C_Lyso_108 1 5.247077e-03 3.194930e-05 ; 0.427324 2.154337e- CG1_Lyso_103 O_Lyso_108 1 2.014254e-03 7.078109e-06 ; 0.389913 1.433016e-01 2.270896e-02 2.589600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 800 844 CG1_Lyso_103 CA_Lyso_111 1 1.082628e-02 1.252899e-04 ; 0.475597 2.338743e-01 1.297510e-01 1.876300e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 857 CG1_Lyso_103 CB_Lyso_111 1 3.074533e-03 7.107222e-06 ; 0.363625 3.325052e-01 8.656977e-01 4.049750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 800 858 -CG1_Lyso_103 CG1_Lyso_111 1 1.569278e-03 2.146301e-06 ; 0.333169 2.868464e-01 3.595812e-01 3.376400e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 859 +CG1_Lyso_103 CG1_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e-01 8.657185e-01 3.156525e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 859 CG1_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e-01 8.657185e-01 3.156525e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 800 860 CG2_Lyso_103 O_Lyso_103 1 0.000000e+00 2.468878e-06 ; 0.340964 -2.468878e-06 9.991919e-01 9.175734e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 803 CG2_Lyso_103 N_Lyso_104 1 0.000000e+00 4.336828e-06 ; 0.357353 -4.336828e-06 9.935502e-01 9.866015e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 804 @@ -47221,11 +52904,25 @@ CG2_Lyso_103 CD2_Lyso_104 1 1.372523e-03 6.601528e-06 ; 0.410854 7.134023e- CG2_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 810 CG2_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.692309e-06 ; 0.352594 -3.692309e-06 3.874797e-03 1.932388e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 811 CG2_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.127957e-06 ; 0.347754 -3.127957e-06 1.697650e-03 1.380455e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 812 -CG2_Lyso_103 C_Lyso_104 1 0.000000e+00 6.444857e-06 ; 0.369347 -6.444857e-06 2.537900e-04 3.576798e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 813 +CG2_Lyso_103 C_Lyso_104 1 0.000000e+00 4.581162e-06 ; 0.358989 -4.581162e-06 0.000000e+00 2.080644e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 813 +CG2_Lyso_103 O_Lyso_104 1 0.000000e+00 2.607706e-06 ; 0.342522 -2.607706e-06 0.000000e+00 1.327594e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 814 +CG2_Lyso_103 N_Lyso_105 1 0.000000e+00 2.524133e-06 ; 0.341593 -2.524133e-06 0.000000e+00 4.983828e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 815 +CG2_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.043392e-05 ; 0.406627 -2.043392e-05 0.000000e+00 9.578089e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 801 816 +CG2_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.076110e-05 ; 0.385468 -1.076110e-05 0.000000e+00 5.760883e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 817 +CG2_Lyso_103 CG_Lyso_105 1 0.000000e+00 1.607306e-05 ; 0.398573 -1.607306e-05 0.000000e+00 9.795736e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 818 +CG2_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.546909e-06 ; 0.351415 -3.546909e-06 0.000000e+00 2.473482e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 819 +CG2_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.012635e-06 ; 0.346667 -3.012635e-06 0.000000e+00 1.321511e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 820 +CG2_Lyso_103 NE2_Lyso_105 1 0.000000e+00 7.921717e-06 ; 0.375752 -7.921717e-06 0.000000e+00 3.700684e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 801 821 +CG2_Lyso_103 C_Lyso_105 1 0.000000e+00 3.419260e-06 ; 0.350344 -3.419260e-06 0.000000e+00 1.715197e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 822 +CG2_Lyso_103 O_Lyso_105 1 0.000000e+00 4.642224e-06 ; 0.359385 -4.642224e-06 0.000000e+00 2.301523e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 823 +CG2_Lyso_103 N_Lyso_106 1 0.000000e+00 1.779718e-06 ; 0.331789 -1.779718e-06 0.000000e+00 6.874172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 824 CG2_Lyso_103 CA_Lyso_106 1 0.000000e+00 1.093766e-05 ; 0.385991 -1.093766e-05 3.863752e-03 1.279971e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 801 825 -CG2_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.335614e-05 ; 0.392470 -1.335614e-05 1.061732e-03 8.642765e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 826 -CG2_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.176531e-05 ; 0.388344 -1.176531e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 827 -CG2_Lyso_103 C_Lyso_106 1 0.000000e+00 4.910832e-06 ; 0.361074 -4.910832e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 830 +CG2_Lyso_103 CB_Lyso_106 1 0.000000e+00 1.214947e-05 ; 0.389386 -1.214947e-05 7.337500e-06 1.462334e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 826 +CG2_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.078818e-05 ; 0.385548 -1.078818e-05 8.272175e-04 1.008671e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 827 +CG2_Lyso_103 SD_Lyso_106 1 0.000000e+00 5.622777e-06 ; 0.365171 -5.622777e-06 0.000000e+00 6.149850e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 801 828 +CG2_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.772894e-05 ; 0.401843 -1.772894e-05 0.000000e+00 1.022390e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 801 829 +CG2_Lyso_103 C_Lyso_106 1 0.000000e+00 4.843006e-06 ; 0.360656 -4.843006e-06 1.311752e-03 1.693965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 830 +CG2_Lyso_103 O_Lyso_106 1 0.000000e+00 1.600165e-06 ; 0.328862 -1.600165e-06 0.000000e+00 2.189385e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 801 831 CG2_Lyso_103 N_Lyso_107 1 3.450507e-03 1.456634e-05 ; 0.402017 2.043409e-01 7.350231e-02 1.094157e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 801 832 CG2_Lyso_103 CA_Lyso_107 1 4.737568e-03 1.919371e-05 ; 0.399271 2.923425e-01 8.968649e-01 3.233170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 801 833 CG2_Lyso_103 C_Lyso_107 1 2.555586e-03 5.004203e-06 ; 0.353705 3.262769e-01 7.679202e-01 5.999800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 801 834 @@ -47246,17 +52943,24 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- C_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.542696e-05 ; 0.397213 -1.542696e-05 8.824247e-01 9.428134e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 807 C_Lyso_103 CD1_Lyso_104 1 0.000000e+00 1.957895e-05 ; 0.405181 -1.957895e-05 3.424520e-01 5.045744e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 808 C_Lyso_103 CD2_Lyso_104 1 0.000000e+00 1.957895e-05 ; 0.405181 -1.957895e-05 3.424520e-01 5.045744e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 809 - C_Lyso_103 CE1_Lyso_104 1 0.000000e+00 3.058351e-06 ; 0.347102 -3.058351e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 810 - C_Lyso_103 CE2_Lyso_104 1 0.000000e+00 3.058351e-06 ; 0.347102 -3.058351e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 811 + C_Lyso_103 CE1_Lyso_104 1 0.000000e+00 1.867120e-06 ; 0.333118 -1.867120e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 810 + C_Lyso_103 CE2_Lyso_104 1 0.000000e+00 1.867120e-06 ; 0.333118 -1.867120e-06 7.179500e-05 8.717053e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 811 + C_Lyso_103 CZ_Lyso_104 1 0.000000e+00 8.331674e-07 ; 0.311454 -8.331674e-07 0.000000e+00 7.852617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 812 C_Lyso_103 O_Lyso_104 1 0.000000e+00 5.460694e-06 ; 0.364282 -5.460694e-06 9.998357e-01 8.979737e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 814 C_Lyso_103 N_Lyso_105 1 0.000000e+00 4.971092e-07 ; 0.298335 -4.971092e-07 9.999971e-01 9.472475e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 815 C_Lyso_103 CA_Lyso_105 1 0.000000e+00 3.184005e-06 ; 0.348269 -3.184005e-06 1.000000e+00 7.631379e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 816 C_Lyso_103 CB_Lyso_105 1 0.000000e+00 1.283367e-05 ; 0.391167 -1.283367e-05 4.939806e-01 1.829702e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 817 + C_Lyso_103 CG_Lyso_105 1 0.000000e+00 5.622704e-06 ; 0.365170 -5.622704e-06 0.000000e+00 1.670290e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 818 + C_Lyso_103 CD_Lyso_105 1 0.000000e+00 3.036241e-06 ; 0.346892 -3.036241e-06 0.000000e+00 4.337052e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 819 + C_Lyso_103 OE1_Lyso_105 1 0.000000e+00 8.614599e-07 ; 0.312322 -8.614599e-07 0.000000e+00 1.893345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 820 + C_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.106847e-06 ; 0.318914 -1.106847e-06 0.000000e+00 8.554417e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 802 821 C_Lyso_103 C_Lyso_105 1 3.504063e-03 1.565363e-05 ; 0.405827 1.960959e-01 9.617657e-01 2.209536e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 822 + C_Lyso_103 O_Lyso_105 1 0.000000e+00 4.355896e-07 ; 0.295069 -4.355896e-07 0.000000e+00 2.005000e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 823 C_Lyso_103 N_Lyso_106 1 2.541820e-03 4.976720e-06 ; 0.353698 3.245536e-01 9.973506e-01 1.934472e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 824 C_Lyso_103 CA_Lyso_106 1 8.933693e-03 6.673865e-05 ; 0.442138 2.989679e-01 9.985641e-01 3.168905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 825 C_Lyso_103 CB_Lyso_106 1 7.064266e-03 6.576807e-05 ; 0.458660 1.896964e-01 1.136482e-01 2.953080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 826 C_Lyso_103 CG_Lyso_106 1 3.927315e-03 3.916936e-05 ; 0.463954 9.844304e-02 2.034343e-02 3.060120e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 827 + C_Lyso_103 CE_Lyso_106 1 0.000000e+00 5.185903e-06 ; 0.362718 -5.185903e-06 0.000000e+00 2.723055e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 829 C_Lyso_103 C_Lyso_106 1 7.865355e-03 4.820247e-05 ; 0.427785 3.208539e-01 6.918256e-01 5.105000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 802 830 C_Lyso_103 N_Lyso_107 1 2.100072e-03 3.242870e-06 ; 0.339977 3.400000e-01 9.999994e-01 1.318925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 832 C_Lyso_103 CA_Lyso_107 1 3.933329e-03 1.137582e-05 ; 0.377460 3.399992e-01 9.999848e-01 5.664725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 833 @@ -47264,7 +52968,6 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- C_Lyso_103 O_Lyso_107 1 2.712073e-03 8.240300e-06 ; 0.380575 2.231515e-01 1.055603e-01 3.172500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 802 835 C_Lyso_103 N_Lyso_108 1 2.965419e-03 1.450915e-05 ; 0.412027 1.515201e-01 2.659980e-02 1.750000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 802 836 C_Lyso_103 CA_Lyso_108 1 1.046531e-02 1.457002e-04 ; 0.490476 1.879248e-01 5.359345e-02 3.187250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 837 - C_Lyso_103 CG_Lyso_108 1 0.000000e+00 1.012770e-05 ; 0.383524 -1.012770e-05 2.862750e-05 3.231250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 802 839 C_Lyso_103 CB_Lyso_111 1 5.091808e-03 7.380258e-05 ; 0.493780 8.782386e-02 7.808562e-03 2.678250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 802 858 C_Lyso_103 CG1_Lyso_111 1 8.432082e-03 6.160081e-05 ; 0.440496 2.885514e-01 3.715743e-01 4.787750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 859 C_Lyso_103 CG2_Lyso_111 1 8.432082e-03 6.160081e-05 ; 0.440496 2.885514e-01 3.715743e-01 4.787750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 802 860 @@ -47273,17 +52976,25 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- O_Lyso_103 CG_Lyso_104 1 0.000000e+00 1.810720e-06 ; 0.332267 -1.810720e-06 2.579195e-03 3.660692e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 807 O_Lyso_103 CD1_Lyso_104 1 0.000000e+00 2.448924e-06 ; 0.340733 -2.448924e-06 4.396915e-03 2.003862e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 808 O_Lyso_103 CD2_Lyso_104 1 0.000000e+00 2.448924e-06 ; 0.340733 -2.448924e-06 4.396915e-03 2.003862e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 809 + O_Lyso_103 CE1_Lyso_104 1 0.000000e+00 7.009481e-07 ; 0.307001 -7.009481e-07 0.000000e+00 3.306986e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 810 + O_Lyso_103 CE2_Lyso_104 1 0.000000e+00 7.009481e-07 ; 0.307001 -7.009481e-07 0.000000e+00 3.306986e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 811 + O_Lyso_103 CZ_Lyso_104 1 0.000000e+00 3.884488e-07 ; 0.292266 -3.884488e-07 0.000000e+00 9.347150e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 812 O_Lyso_103 C_Lyso_104 1 0.000000e+00 4.177782e-07 ; 0.294044 -4.177782e-07 1.000000e+00 9.793700e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 813 O_Lyso_103 O_Lyso_104 1 0.000000e+00 2.407581e-06 ; 0.340250 -2.407581e-06 1.000000e+00 8.584249e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 814 O_Lyso_103 N_Lyso_105 1 0.000000e+00 7.879927e-07 ; 0.310011 -7.879927e-07 9.997201e-01 6.018474e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 815 O_Lyso_103 CA_Lyso_105 1 0.000000e+00 2.929552e-06 ; 0.345860 -2.929552e-06 9.975252e-01 4.614966e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 803 816 - O_Lyso_103 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 803 820 + O_Lyso_103 CG_Lyso_105 1 0.000000e+00 4.078792e-06 ; 0.355531 -4.078792e-06 0.000000e+00 1.910807e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 818 + O_Lyso_103 CD_Lyso_105 1 0.000000e+00 5.322964e-07 ; 0.300040 -5.322964e-07 0.000000e+00 2.464558e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 819 + O_Lyso_103 OE1_Lyso_105 1 0.000000e+00 4.476663e-06 ; 0.358300 -4.476663e-06 0.000000e+00 4.905825e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 820 + O_Lyso_103 NE2_Lyso_105 1 0.000000e+00 1.300437e-06 ; 0.323227 -1.300437e-06 0.000000e+00 2.145487e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 803 821 O_Lyso_103 C_Lyso_105 1 1.539289e-03 2.799732e-06 ; 0.349381 2.115748e-01 9.013696e-01 1.537369e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 822 O_Lyso_103 O_Lyso_105 1 2.137191e-03 1.087381e-05 ; 0.414721 1.050134e-01 4.962520e-01 6.578212e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 823 O_Lyso_103 N_Lyso_106 1 6.886952e-04 4.134344e-07 ; 0.290445 2.868056e-01 9.847122e-01 3.948965e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 824 O_Lyso_103 CA_Lyso_106 1 2.901354e-03 7.856928e-06 ; 0.373344 2.678481e-01 9.964735e-01 5.755285e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 803 825 O_Lyso_103 CB_Lyso_106 1 2.871134e-03 1.371045e-05 ; 0.410361 1.503124e-01 9.251335e-02 5.129175e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 826 O_Lyso_103 CG_Lyso_106 1 0.000000e+00 1.747995e-05 ; 0.401370 -1.747995e-05 8.551405e-03 5.742475e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 803 827 + O_Lyso_103 SD_Lyso_106 1 0.000000e+00 8.986609e-07 ; 0.313425 -8.986609e-07 0.000000e+00 2.153258e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 803 828 + O_Lyso_103 CE_Lyso_106 1 0.000000e+00 1.777205e-06 ; 0.331750 -1.777205e-06 0.000000e+00 4.729210e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 803 829 O_Lyso_103 C_Lyso_106 1 2.472446e-03 4.501132e-06 ; 0.349435 3.395251e-01 9.909042e-01 7.590500e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 803 830 O_Lyso_103 O_Lyso_106 1 6.424389e-03 4.514137e-05 ; 0.437647 2.285751e-01 3.036458e-01 3.733978e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 803 831 O_Lyso_103 N_Lyso_107 1 3.376541e-04 8.383108e-08 ; 0.250701 3.400000e-01 1.000000e+00 5.217450e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 803 832 @@ -47369,27 +53080,40 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- N_Lyso_104 CD2_Lyso_104 1 0.000000e+00 5.572178e-06 ; 0.364896 -5.572178e-06 8.747191e-01 8.344698e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 809 N_Lyso_104 CE1_Lyso_104 1 0.000000e+00 7.963203e-06 ; 0.375916 -7.963203e-06 9.787266e-02 2.528963e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 810 N_Lyso_104 CE2_Lyso_104 1 0.000000e+00 7.963203e-06 ; 0.375916 -7.963203e-06 9.787266e-02 2.528963e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 811 + N_Lyso_104 CZ_Lyso_104 1 0.000000e+00 7.154910e-07 ; 0.307527 -7.154910e-07 0.000000e+00 2.241625e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 812 N_Lyso_104 CA_Lyso_105 1 0.000000e+00 4.407369e-06 ; 0.357834 -4.407369e-06 1.000000e+00 9.999644e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 804 816 N_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.982638e-06 ; 0.367063 -5.982638e-06 3.900101e-01 2.177345e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 817 + N_Lyso_104 CG_Lyso_105 1 0.000000e+00 2.901507e-06 ; 0.345583 -2.901507e-06 0.000000e+00 1.225793e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 818 + N_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.527069e-06 ; 0.327583 -1.527069e-06 0.000000e+00 1.568970e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 804 821 N_Lyso_104 C_Lyso_105 1 0.000000e+00 2.110769e-06 ; 0.336540 -2.110769e-06 1.615252e-01 4.688053e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 804 822 + N_Lyso_104 O_Lyso_105 1 0.000000e+00 2.396414e-07 ; 0.280735 -2.396414e-07 0.000000e+00 2.174548e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 804 823 N_Lyso_104 N_Lyso_106 1 3.100738e-03 1.149313e-05 ; 0.393395 2.091375e-01 2.063209e-01 3.687970e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 824 N_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.514999e-04 ; 0.480508 -1.514999e-04 6.731505e-03 2.382222e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 804 825 + N_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.707416e-06 ; 0.352714 -3.707416e-06 0.000000e+00 1.523522e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 827 + N_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.761625e-06 ; 0.344163 -2.761625e-06 0.000000e+00 1.506605e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 804 829 N_Lyso_104 CA_Lyso_107 1 3.630406e-03 2.877722e-05 ; 0.446528 1.144990e-01 1.304651e-02 3.067550e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 804 833 - N_Lyso_104 NH1_Lyso_145 1 0.000000e+00 1.635908e-06 ; 0.329468 -1.635908e-06 4.892500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 1144 - N_Lyso_104 NH2_Lyso_145 1 0.000000e+00 1.635908e-06 ; 0.329468 -1.635908e-06 4.892500e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 804 1145 CA_Lyso_104 CE1_Lyso_104 1 0.000000e+00 1.767609e-05 ; 0.401743 -1.767609e-05 9.999893e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 810 CA_Lyso_104 CE2_Lyso_104 1 0.000000e+00 1.767609e-05 ; 0.401743 -1.767609e-05 9.999893e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 811 CA_Lyso_104 CZ_Lyso_104 1 0.000000e+00 1.516554e-05 ; 0.396648 -1.516554e-05 9.999722e-01 9.995318e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 812 CA_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.140024e-05 ; 0.439117 -5.140024e-05 9.999820e-01 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 817 CA_Lyso_104 CG_Lyso_105 1 0.000000e+00 4.761650e-04 ; 0.528623 -4.761650e-04 2.126895e-01 8.601790e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 818 + CA_Lyso_104 CD_Lyso_105 1 0.000000e+00 8.176019e-06 ; 0.376743 -8.176019e-06 0.000000e+00 4.340665e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 819 + CA_Lyso_104 OE1_Lyso_105 1 0.000000e+00 2.690010e-06 ; 0.343410 -2.690010e-06 0.000000e+00 8.013675e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 820 + CA_Lyso_104 NE2_Lyso_105 1 0.000000e+00 8.128845e-06 ; 0.376561 -8.128845e-06 0.000000e+00 2.553140e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 805 821 CA_Lyso_104 C_Lyso_105 1 0.000000e+00 1.192027e-05 ; 0.388768 -1.192027e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 822 CA_Lyso_104 O_Lyso_105 1 0.000000e+00 5.056037e-05 ; 0.438515 -5.056037e-05 7.247147e-02 7.086254e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 823 CA_Lyso_104 N_Lyso_106 1 0.000000e+00 7.183454e-06 ; 0.372701 -7.183454e-06 9.991283e-01 4.109309e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 824 CA_Lyso_104 CA_Lyso_106 1 0.000000e+00 6.723918e-05 ; 0.449057 -6.723918e-05 9.950666e-01 3.868895e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 805 825 - CA_Lyso_104 CB_Lyso_106 1 0.000000e+00 3.108310e-05 ; 0.421092 -3.108310e-05 2.551750e-04 9.414837e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 826 - CA_Lyso_104 C_Lyso_106 1 0.000000e+00 8.261546e-06 ; 0.377070 -8.261546e-06 5.534500e-04 2.235815e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 830 + CA_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.266560e-05 ; 0.410154 -2.266560e-05 2.551750e-04 9.414837e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 826 + CA_Lyso_104 CG_Lyso_106 1 0.000000e+00 2.509025e-05 ; 0.413643 -2.509025e-05 0.000000e+00 1.096942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 827 + CA_Lyso_104 SD_Lyso_106 1 0.000000e+00 6.840046e-06 ; 0.371183 -6.840046e-06 0.000000e+00 1.591361e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 805 828 + CA_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.749156e-05 ; 0.401392 -1.749156e-05 0.000000e+00 3.765958e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 805 829 + CA_Lyso_104 C_Lyso_106 1 0.000000e+00 6.352708e-06 ; 0.368904 -6.352708e-06 5.534500e-04 2.235815e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 830 + CA_Lyso_104 O_Lyso_106 1 0.000000e+00 2.386580e-06 ; 0.340002 -2.386580e-06 0.000000e+00 2.652270e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 831 CA_Lyso_104 N_Lyso_107 1 8.081039e-03 8.452226e-05 ; 0.467646 1.931538e-01 5.180684e-01 1.259523e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 832 CA_Lyso_104 CA_Lyso_107 1 1.484029e-02 3.116892e-04 ; 0.525267 1.766456e-01 5.616081e-01 1.875906e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 805 833 + CA_Lyso_104 O_Lyso_107 1 0.000000e+00 4.311765e-06 ; 0.357181 -4.311765e-06 0.000000e+00 1.848847e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 805 835 + CA_Lyso_104 CG2_Lyso_109 1 0.000000e+00 2.459754e-05 ; 0.412960 -2.459754e-05 0.000000e+00 1.826102e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 805 849 CA_Lyso_104 CZ_Lyso_145 1 6.375388e-03 8.979954e-05 ; 0.491430 1.131564e-01 1.271377e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 805 1143 CA_Lyso_104 NH1_Lyso_145 1 8.547687e-03 6.058506e-05 ; 0.438281 3.014891e-01 4.766126e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 1144 CA_Lyso_104 NH2_Lyso_145 1 8.547687e-03 6.058506e-05 ; 0.438281 3.014891e-01 4.766126e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 805 1145 @@ -47397,52 +53121,209 @@ CG2_Lyso_103 CG2_Lyso_111 1 1.728021e-03 2.245111e-06 ; 0.330330 3.325065e- CB_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.605490e-05 ; 0.414945 -2.605490e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 816 CB_Lyso_104 CB_Lyso_105 1 0.000000e+00 1.617269e-05 ; 0.398779 -1.617269e-05 9.829597e-01 5.137853e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 817 CB_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.275807e-05 ; 0.390975 -1.275807e-05 3.825940e-03 1.513569e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 818 + CB_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.573000e-06 ; 0.342140 -2.573000e-06 0.000000e+00 7.310207e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 819 + CB_Lyso_104 OE1_Lyso_105 1 0.000000e+00 2.139983e-06 ; 0.336926 -2.139983e-06 0.000000e+00 2.157180e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 820 + CB_Lyso_104 NE2_Lyso_105 1 0.000000e+00 4.430305e-06 ; 0.357989 -4.430305e-06 0.000000e+00 6.545082e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 806 821 CB_Lyso_104 C_Lyso_105 1 0.000000e+00 1.113528e-04 ; 0.468337 -1.113528e-04 1.370385e-02 5.545715e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 822 + CB_Lyso_104 O_Lyso_105 1 0.000000e+00 1.906873e-06 ; 0.333703 -1.906873e-06 0.000000e+00 2.143645e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 823 + CB_Lyso_104 N_Lyso_106 1 0.000000e+00 3.075481e-06 ; 0.347264 -3.075481e-06 0.000000e+00 8.803414e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 824 + CB_Lyso_104 CA_Lyso_106 1 0.000000e+00 2.574941e-05 ; 0.414538 -2.574941e-05 0.000000e+00 1.171586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 825 + CB_Lyso_104 CB_Lyso_106 1 0.000000e+00 1.117653e-05 ; 0.386686 -1.117653e-05 0.000000e+00 5.533785e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 826 + CB_Lyso_104 CG_Lyso_106 1 0.000000e+00 1.595190e-05 ; 0.398322 -1.595190e-05 0.000000e+00 6.956542e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 827 + CB_Lyso_104 SD_Lyso_106 1 0.000000e+00 6.068676e-06 ; 0.367500 -6.068676e-06 0.000000e+00 2.105870e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 806 828 + CB_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.526537e-05 ; 0.396865 -1.526537e-05 0.000000e+00 4.492237e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 806 829 + CB_Lyso_104 C_Lyso_106 1 0.000000e+00 3.767482e-06 ; 0.353187 -3.767482e-06 0.000000e+00 2.526216e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 830 + CB_Lyso_104 O_Lyso_106 1 0.000000e+00 3.324939e-06 ; 0.349528 -3.324939e-06 0.000000e+00 2.926748e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 831 + CB_Lyso_104 N_Lyso_107 1 0.000000e+00 2.707942e-06 ; 0.343600 -2.707942e-06 0.000000e+00 1.268502e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 832 + CB_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.684098e-05 ; 0.400126 -1.684098e-05 0.000000e+00 2.242383e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 833 + CB_Lyso_104 C_Lyso_107 1 0.000000e+00 7.415629e-06 ; 0.373691 -7.415629e-06 0.000000e+00 4.404110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 834 + CB_Lyso_104 O_Lyso_107 1 0.000000e+00 2.284481e-06 ; 0.338765 -2.284481e-06 0.000000e+00 3.448090e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 806 835 + CB_Lyso_104 CA_Lyso_108 1 0.000000e+00 3.471948e-05 ; 0.424992 -3.471948e-05 0.000000e+00 2.619130e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 837 + CB_Lyso_104 CB_Lyso_108 1 0.000000e+00 1.589325e-05 ; 0.398200 -1.589325e-05 0.000000e+00 1.746822e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 838 + CB_Lyso_104 CG_Lyso_108 1 0.000000e+00 1.651584e-05 ; 0.399477 -1.651584e-05 0.000000e+00 2.274207e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 806 839 + CB_Lyso_104 CB_Lyso_109 1 0.000000e+00 3.387534e-05 ; 0.424122 -3.387534e-05 0.000000e+00 2.201735e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 806 847 + CB_Lyso_104 CG2_Lyso_109 1 0.000000e+00 1.244781e-05 ; 0.390173 -1.244781e-05 0.000000e+00 2.440742e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 806 849 CB_Lyso_104 CZ_Lyso_145 1 7.313413e-03 6.716682e-05 ; 0.457621 1.990790e-01 6.642435e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 806 1143 CB_Lyso_104 NH1_Lyso_145 1 3.713816e-03 1.061020e-05 ; 0.376690 3.249804e-01 7.490002e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 1144 CB_Lyso_104 NH2_Lyso_145 1 3.713816e-03 1.061020e-05 ; 0.376690 3.249804e-01 7.490002e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 806 1145 CG_Lyso_104 O_Lyso_104 1 0.000000e+00 3.579012e-06 ; 0.351679 -3.579012e-06 8.966697e-01 7.018827e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 814 CG_Lyso_104 N_Lyso_105 1 0.000000e+00 1.402631e-05 ; 0.394075 -1.402631e-05 7.073862e-01 8.314590e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 815 CG_Lyso_104 CA_Lyso_105 1 0.000000e+00 5.182791e-05 ; 0.439420 -5.182791e-05 1.863034e-01 4.739028e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 807 816 - CG_Lyso_104 CB_Lyso_105 1 0.000000e+00 8.129913e-06 ; 0.376565 -8.129913e-06 2.069250e-05 4.695141e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 817 + CG_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.021921e-06 ; 0.355115 -4.021921e-06 2.069250e-05 4.695141e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 817 + CG_Lyso_104 CG_Lyso_105 1 0.000000e+00 3.991737e-06 ; 0.354893 -3.991737e-06 0.000000e+00 3.161518e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 818 + CG_Lyso_104 NE2_Lyso_105 1 0.000000e+00 2.665099e-06 ; 0.343144 -2.665099e-06 0.000000e+00 1.708952e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 807 821 + CG_Lyso_104 C_Lyso_105 1 0.000000e+00 1.975636e-06 ; 0.334690 -1.975636e-06 0.000000e+00 1.146624e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 807 822 + CG_Lyso_104 O_Lyso_105 1 0.000000e+00 7.600768e-07 ; 0.309080 -7.600768e-07 0.000000e+00 9.648026e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 823 + CG_Lyso_104 N_Lyso_106 1 0.000000e+00 5.142054e-07 ; 0.299177 -5.142054e-07 0.000000e+00 6.302915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 824 + CG_Lyso_104 CA_Lyso_106 1 0.000000e+00 5.854042e-06 ; 0.366399 -5.854042e-06 0.000000e+00 1.615884e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 807 825 + CG_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.481122e-06 ; 0.341104 -2.481122e-06 0.000000e+00 1.050149e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 826 + CG_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.191418e-06 ; 0.348336 -3.191418e-06 0.000000e+00 1.578266e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 827 + CG_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.081572e-06 ; 0.347321 -3.081572e-06 0.000000e+00 4.057333e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 807 828 + CG_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.573749e-06 ; 0.342148 -2.573749e-06 0.000000e+00 1.527989e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 807 829 + CG_Lyso_104 C_Lyso_106 1 0.000000e+00 2.654228e-06 ; 0.343027 -2.654228e-06 0.000000e+00 1.657630e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 807 830 + CG_Lyso_104 O_Lyso_106 1 0.000000e+00 3.187861e-07 ; 0.287491 -3.187861e-07 0.000000e+00 6.197455e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 807 831 + CG_Lyso_104 CA_Lyso_107 1 0.000000e+00 2.557457e-06 ; 0.341967 -2.557457e-06 0.000000e+00 6.891867e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 807 833 CG_Lyso_104 NH1_Lyso_145 1 2.301955e-03 1.126384e-05 ; 0.412033 1.176108e-01 1.385158e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 1144 CG_Lyso_104 NH2_Lyso_145 1 2.301955e-03 1.126384e-05 ; 0.412033 1.176108e-01 1.385158e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 807 1145 CD1_Lyso_104 C_Lyso_104 1 0.000000e+00 2.549251e-06 ; 0.341875 -2.549251e-06 9.110474e-01 8.960276e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 813 CD1_Lyso_104 O_Lyso_104 1 0.000000e+00 1.825312e-06 ; 0.332490 -1.825312e-06 3.442050e-01 2.769497e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 814 CD1_Lyso_104 N_Lyso_105 1 0.000000e+00 6.571149e-06 ; 0.369945 -6.571149e-06 1.436106e-01 3.720893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 815 CD1_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.050385e-05 ; 0.406743 -2.050385e-05 1.427005e-01 2.941769e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 808 816 -CD1_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.057442e-06 ; 0.361960 -5.057442e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 817 +CD1_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.956767e-06 ; 0.361354 -4.956767e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 817 +CD1_Lyso_104 CG_Lyso_105 1 0.000000e+00 6.879726e-06 ; 0.371362 -6.879726e-06 0.000000e+00 3.336060e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 818 +CD1_Lyso_104 CD_Lyso_105 1 0.000000e+00 3.017251e-06 ; 0.346711 -3.017251e-06 0.000000e+00 4.134570e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 819 +CD1_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.454697e-07 ; 0.311835 -8.454697e-07 0.000000e+00 1.668352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 820 +CD1_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.040822e-06 ; 0.346936 -3.040822e-06 0.000000e+00 4.403017e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 808 821 +CD1_Lyso_104 C_Lyso_105 1 0.000000e+00 2.382418e-06 ; 0.339952 -2.382418e-06 0.000000e+00 1.088343e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 822 +CD1_Lyso_104 O_Lyso_105 1 0.000000e+00 2.061420e-06 ; 0.335877 -2.061420e-06 0.000000e+00 9.808643e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 823 +CD1_Lyso_104 N_Lyso_106 1 0.000000e+00 8.596069e-07 ; 0.312266 -8.596069e-07 0.000000e+00 1.938832e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 824 +CD1_Lyso_104 CA_Lyso_106 1 0.000000e+00 9.159412e-06 ; 0.380326 -9.159412e-06 0.000000e+00 4.574926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 808 825 +CD1_Lyso_104 CB_Lyso_106 1 0.000000e+00 4.944232e-06 ; 0.361278 -4.944232e-06 0.000000e+00 2.702343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 826 +CD1_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.667914e-06 ; 0.370396 -6.667914e-06 0.000000e+00 3.134087e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 827 +CD1_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.246498e-06 ; 0.338292 -2.246498e-06 0.000000e+00 1.183005e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 808 828 +CD1_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.375652e-06 ; 0.369015 -6.375652e-06 0.000000e+00 2.242124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 808 829 +CD1_Lyso_104 C_Lyso_106 1 0.000000e+00 3.107195e-06 ; 0.347561 -3.107195e-06 0.000000e+00 5.185355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 808 830 +CD1_Lyso_104 O_Lyso_106 1 0.000000e+00 1.059236e-06 ; 0.317748 -1.059236e-06 0.000000e+00 8.834650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 808 831 +CD1_Lyso_104 N_Lyso_107 1 0.000000e+00 1.630476e-06 ; 0.329377 -1.630476e-06 0.000000e+00 2.449602e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 832 +CD1_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.168426e-06 ; 0.368000 -6.168426e-06 0.000000e+00 8.409965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 833 +CD1_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.403703e-06 ; 0.369150 -6.403703e-06 0.000000e+00 1.548515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 808 839 +CD1_Lyso_104 CG2_Lyso_109 1 0.000000e+00 4.808490e-06 ; 0.360441 -4.808490e-06 0.000000e+00 1.614930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 808 849 CD1_Lyso_104 NH1_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 1144 CD1_Lyso_104 NH2_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 808 1145 CD2_Lyso_104 C_Lyso_104 1 0.000000e+00 2.549251e-06 ; 0.341875 -2.549251e-06 9.110474e-01 8.960276e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 813 CD2_Lyso_104 O_Lyso_104 1 0.000000e+00 1.825312e-06 ; 0.332490 -1.825312e-06 3.442050e-01 2.769497e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 814 CD2_Lyso_104 N_Lyso_105 1 0.000000e+00 6.571149e-06 ; 0.369945 -6.571149e-06 1.436106e-01 3.720893e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 815 CD2_Lyso_104 CA_Lyso_105 1 0.000000e+00 2.050385e-05 ; 0.406743 -2.050385e-05 1.427005e-01 2.941769e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 809 816 -CD2_Lyso_104 CB_Lyso_105 1 0.000000e+00 5.057442e-06 ; 0.361960 -5.057442e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 817 +CD2_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.956767e-06 ; 0.361354 -4.956767e-06 1.298577e-03 5.195790e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 817 +CD2_Lyso_104 CG_Lyso_105 1 0.000000e+00 6.879726e-06 ; 0.371362 -6.879726e-06 0.000000e+00 3.336060e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 818 +CD2_Lyso_104 CD_Lyso_105 1 0.000000e+00 3.017251e-06 ; 0.346711 -3.017251e-06 0.000000e+00 4.134570e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 819 +CD2_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.454697e-07 ; 0.311835 -8.454697e-07 0.000000e+00 1.668352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 820 +CD2_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.040822e-06 ; 0.346936 -3.040822e-06 0.000000e+00 4.403017e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 809 821 +CD2_Lyso_104 C_Lyso_105 1 0.000000e+00 2.382418e-06 ; 0.339952 -2.382418e-06 0.000000e+00 1.088343e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 822 +CD2_Lyso_104 O_Lyso_105 1 0.000000e+00 2.061420e-06 ; 0.335877 -2.061420e-06 0.000000e+00 9.808643e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 823 +CD2_Lyso_104 N_Lyso_106 1 0.000000e+00 8.596069e-07 ; 0.312266 -8.596069e-07 0.000000e+00 1.938832e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 824 +CD2_Lyso_104 CA_Lyso_106 1 0.000000e+00 9.159412e-06 ; 0.380326 -9.159412e-06 0.000000e+00 4.574926e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 809 825 +CD2_Lyso_104 CB_Lyso_106 1 0.000000e+00 4.944232e-06 ; 0.361278 -4.944232e-06 0.000000e+00 2.702343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 826 +CD2_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.667914e-06 ; 0.370396 -6.667914e-06 0.000000e+00 3.134087e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 827 +CD2_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.246498e-06 ; 0.338292 -2.246498e-06 0.000000e+00 1.183005e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 809 828 +CD2_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.375652e-06 ; 0.369015 -6.375652e-06 0.000000e+00 2.242124e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 809 829 +CD2_Lyso_104 C_Lyso_106 1 0.000000e+00 3.107195e-06 ; 0.347561 -3.107195e-06 0.000000e+00 5.185355e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 809 830 +CD2_Lyso_104 O_Lyso_106 1 0.000000e+00 1.059236e-06 ; 0.317748 -1.059236e-06 0.000000e+00 8.834650e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 809 831 +CD2_Lyso_104 N_Lyso_107 1 0.000000e+00 1.630476e-06 ; 0.329377 -1.630476e-06 0.000000e+00 2.449602e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 832 +CD2_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.168426e-06 ; 0.368000 -6.168426e-06 0.000000e+00 8.409965e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 833 +CD2_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.403703e-06 ; 0.369150 -6.403703e-06 0.000000e+00 1.548515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 809 839 +CD2_Lyso_104 CG2_Lyso_109 1 0.000000e+00 4.808490e-06 ; 0.360441 -4.808490e-06 0.000000e+00 1.614930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 809 849 CD2_Lyso_104 NH1_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 1144 CD2_Lyso_104 NH2_Lyso_145 1 1.106456e-03 2.481614e-06 ; 0.361798 1.233315e-01 1.546350e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 809 1145 CE1_Lyso_104 C_Lyso_104 1 0.000000e+00 4.088334e-06 ; 0.355600 -4.088334e-06 1.400922e-01 2.225003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 813 CE1_Lyso_104 O_Lyso_104 1 0.000000e+00 2.125548e-06 ; 0.336736 -2.125548e-06 1.044875e-01 7.171353e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 814 CE1_Lyso_104 N_Lyso_105 1 0.000000e+00 9.809195e-07 ; 0.315720 -9.809195e-07 3.669365e-03 9.747144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 815 CE1_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.015434e-05 ; 0.383608 -1.015434e-05 1.776432e-03 1.212658e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 816 -CE1_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.090011e-06 ; 0.347400 -3.090011e-06 4.180900e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 1143 +CE1_Lyso_104 CB_Lyso_105 1 0.000000e+00 3.555380e-06 ; 0.351485 -3.555380e-06 0.000000e+00 1.945051e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 817 +CE1_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.180869e-06 ; 0.362688 -5.180869e-06 0.000000e+00 1.790223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 818 +CE1_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.964463e-06 ; 0.346201 -2.964463e-06 0.000000e+00 3.620017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 819 +CE1_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.621061e-07 ; 0.312342 -8.621061e-07 0.000000e+00 1.903050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 820 +CE1_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.060563e-06 ; 0.347123 -3.060563e-06 0.000000e+00 4.627492e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 810 821 +CE1_Lyso_104 C_Lyso_105 1 0.000000e+00 1.845592e-06 ; 0.332796 -1.845592e-06 0.000000e+00 5.331682e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 822 +CE1_Lyso_104 O_Lyso_105 1 0.000000e+00 1.715537e-06 ; 0.330776 -1.715537e-06 0.000000e+00 7.506663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 823 +CE1_Lyso_104 N_Lyso_106 1 0.000000e+00 6.097588e-07 ; 0.303457 -6.097588e-07 0.000000e+00 8.454810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 824 +CE1_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.006770e-05 ; 0.383334 -1.006770e-05 0.000000e+00 4.470154e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 825 +CE1_Lyso_104 CB_Lyso_106 1 0.000000e+00 7.002487e-06 ; 0.371910 -7.002487e-06 0.000000e+00 2.842752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 826 +CE1_Lyso_104 CG_Lyso_106 1 0.000000e+00 9.281618e-06 ; 0.380746 -9.281618e-06 0.000000e+00 3.129279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 827 +CE1_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.791101e-06 ; 0.353371 -3.791101e-06 0.000000e+00 1.729446e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 810 828 +CE1_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.021931e-05 ; 0.383812 -1.021931e-05 0.000000e+00 2.466253e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 810 829 +CE1_Lyso_104 C_Lyso_106 1 0.000000e+00 1.076343e-06 ; 0.318172 -1.076343e-06 0.000000e+00 5.969095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 830 +CE1_Lyso_104 O_Lyso_106 1 0.000000e+00 2.325094e-06 ; 0.339263 -2.325094e-06 0.000000e+00 7.793612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 810 831 +CE1_Lyso_104 N_Lyso_107 1 0.000000e+00 1.677755e-06 ; 0.330162 -1.677755e-06 0.000000e+00 3.007247e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 832 +CE1_Lyso_104 CA_Lyso_107 1 0.000000e+00 7.016324e-06 ; 0.371971 -7.016324e-06 0.000000e+00 8.719662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 833 +CE1_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628589e-06 ; 0.342750 -2.628589e-06 0.000000e+00 1.554010e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 834 +CE1_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.334052e-05 ; 0.392432 -1.334052e-05 0.000000e+00 1.665210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 837 +CE1_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.360470e-06 ; 0.368941 -6.360470e-06 0.000000e+00 1.480885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 838 +CE1_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.814518e-06 ; 0.371068 -6.814518e-06 0.000000e+00 2.367032e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 810 839 +CE1_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.784871e-06 ; 0.344403 -2.784871e-06 0.000000e+00 2.303230e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 810 840 +CE1_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 810 841 +CE1_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 810 842 +CE1_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.424801e-05 ; 0.394590 -1.424801e-05 0.000000e+00 2.624387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 810 847 +CE1_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.170192e-06 ; 0.362626 -5.170192e-06 0.000000e+00 2.664472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 810 849 CE1_Lyso_104 NH1_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 1144 CE1_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 810 1145 CE2_Lyso_104 C_Lyso_104 1 0.000000e+00 4.088334e-06 ; 0.355600 -4.088334e-06 1.400922e-01 2.225003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 813 CE2_Lyso_104 O_Lyso_104 1 0.000000e+00 2.125548e-06 ; 0.336736 -2.125548e-06 1.044875e-01 7.171353e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 814 CE2_Lyso_104 N_Lyso_105 1 0.000000e+00 9.809195e-07 ; 0.315720 -9.809195e-07 3.669365e-03 9.747144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 815 CE2_Lyso_104 CA_Lyso_105 1 0.000000e+00 1.015434e-05 ; 0.383608 -1.015434e-05 1.776432e-03 1.212658e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 816 -CE2_Lyso_104 CZ_Lyso_145 1 0.000000e+00 3.090011e-06 ; 0.347400 -3.090011e-06 4.180900e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 1143 +CE2_Lyso_104 CB_Lyso_105 1 0.000000e+00 3.555380e-06 ; 0.351485 -3.555380e-06 0.000000e+00 1.945051e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 817 +CE2_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.180869e-06 ; 0.362688 -5.180869e-06 0.000000e+00 1.790223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 818 +CE2_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.964463e-06 ; 0.346201 -2.964463e-06 0.000000e+00 3.620017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 819 +CE2_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.621061e-07 ; 0.312342 -8.621061e-07 0.000000e+00 1.903050e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 820 +CE2_Lyso_104 NE2_Lyso_105 1 0.000000e+00 3.060563e-06 ; 0.347123 -3.060563e-06 0.000000e+00 4.627492e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 811 821 +CE2_Lyso_104 C_Lyso_105 1 0.000000e+00 1.845592e-06 ; 0.332796 -1.845592e-06 0.000000e+00 5.331682e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 822 +CE2_Lyso_104 O_Lyso_105 1 0.000000e+00 1.715537e-06 ; 0.330776 -1.715537e-06 0.000000e+00 7.506663e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 823 +CE2_Lyso_104 N_Lyso_106 1 0.000000e+00 6.097588e-07 ; 0.303457 -6.097588e-07 0.000000e+00 8.454810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 824 +CE2_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.006770e-05 ; 0.383334 -1.006770e-05 0.000000e+00 4.470154e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 825 +CE2_Lyso_104 CB_Lyso_106 1 0.000000e+00 7.002487e-06 ; 0.371910 -7.002487e-06 0.000000e+00 2.842752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 826 +CE2_Lyso_104 CG_Lyso_106 1 0.000000e+00 9.281618e-06 ; 0.380746 -9.281618e-06 0.000000e+00 3.129279e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 827 +CE2_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.791101e-06 ; 0.353371 -3.791101e-06 0.000000e+00 1.729446e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 811 828 +CE2_Lyso_104 CE_Lyso_106 1 0.000000e+00 1.021931e-05 ; 0.383812 -1.021931e-05 0.000000e+00 2.466253e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 811 829 +CE2_Lyso_104 C_Lyso_106 1 0.000000e+00 1.076343e-06 ; 0.318172 -1.076343e-06 0.000000e+00 5.969095e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 830 +CE2_Lyso_104 O_Lyso_106 1 0.000000e+00 2.325094e-06 ; 0.339263 -2.325094e-06 0.000000e+00 7.793612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 811 831 +CE2_Lyso_104 N_Lyso_107 1 0.000000e+00 1.677755e-06 ; 0.330162 -1.677755e-06 0.000000e+00 3.007247e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 832 +CE2_Lyso_104 CA_Lyso_107 1 0.000000e+00 7.016324e-06 ; 0.371971 -7.016324e-06 0.000000e+00 8.719662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 833 +CE2_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628589e-06 ; 0.342750 -2.628589e-06 0.000000e+00 1.554010e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 834 +CE2_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.334052e-05 ; 0.392432 -1.334052e-05 0.000000e+00 1.665210e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 837 +CE2_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.360470e-06 ; 0.368941 -6.360470e-06 0.000000e+00 1.480885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 838 +CE2_Lyso_104 CG_Lyso_108 1 0.000000e+00 6.814518e-06 ; 0.371068 -6.814518e-06 0.000000e+00 2.367032e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 811 839 +CE2_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.784871e-06 ; 0.344403 -2.784871e-06 0.000000e+00 2.303230e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 811 840 +CE2_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 811 841 +CE2_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.724956e-07 ; 0.305943 -6.724956e-07 0.000000e+00 1.485127e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 811 842 +CE2_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.424801e-05 ; 0.394590 -1.424801e-05 0.000000e+00 2.624387e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 811 847 +CE2_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.170192e-06 ; 0.362626 -5.170192e-06 0.000000e+00 2.664472e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 811 849 CE2_Lyso_104 NH1_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 1144 CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e-01 2.070121e-02 2.497750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 811 1145 CZ_Lyso_104 C_Lyso_104 1 0.000000e+00 1.245234e-06 ; 0.322061 -1.245234e-06 1.682632e-03 2.733137e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 813 CZ_Lyso_104 O_Lyso_104 1 0.000000e+00 3.374103e-07 ; 0.288855 -3.374103e-07 2.318205e-03 1.593442e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 814 + CZ_Lyso_104 N_Lyso_105 1 0.000000e+00 6.964569e-07 ; 0.306837 -6.964569e-07 0.000000e+00 1.784013e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 815 + CZ_Lyso_104 CA_Lyso_105 1 0.000000e+00 8.001380e-06 ; 0.376066 -8.001380e-06 0.000000e+00 4.647613e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 816 + CZ_Lyso_104 CB_Lyso_105 1 0.000000e+00 2.357179e-06 ; 0.339651 -2.357179e-06 0.000000e+00 7.875712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 817 + CZ_Lyso_104 CG_Lyso_105 1 0.000000e+00 5.038683e-06 ; 0.361848 -5.038683e-06 0.000000e+00 9.433357e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 818 + CZ_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.667356e-06 ; 0.343168 -2.667356e-06 0.000000e+00 1.713335e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 819 + CZ_Lyso_104 OE1_Lyso_105 1 0.000000e+00 8.294098e-07 ; 0.311337 -8.294098e-07 0.000000e+00 1.469285e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 820 + CZ_Lyso_104 NE2_Lyso_105 1 0.000000e+00 2.879820e-06 ; 0.345367 -2.879820e-06 0.000000e+00 2.935105e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 812 821 + CZ_Lyso_104 C_Lyso_105 1 0.000000e+00 1.422948e-06 ; 0.325661 -1.422948e-06 0.000000e+00 2.230144e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 822 + CZ_Lyso_104 O_Lyso_105 1 0.000000e+00 1.087326e-06 ; 0.318442 -1.087326e-06 0.000000e+00 5.308721e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 823 + CZ_Lyso_104 N_Lyso_106 1 0.000000e+00 1.684691e-06 ; 0.330276 -1.684691e-06 0.000000e+00 3.099117e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 824 + CZ_Lyso_104 CA_Lyso_106 1 0.000000e+00 8.364557e-06 ; 0.377459 -8.364557e-06 0.000000e+00 2.869240e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 825 + CZ_Lyso_104 CB_Lyso_106 1 0.000000e+00 5.578326e-06 ; 0.364929 -5.578326e-06 0.000000e+00 2.203713e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 826 + CZ_Lyso_104 CG_Lyso_106 1 0.000000e+00 6.109450e-06 ; 0.367706 -6.109450e-06 0.000000e+00 2.478460e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 827 + CZ_Lyso_104 SD_Lyso_106 1 0.000000e+00 3.551548e-06 ; 0.351454 -3.551548e-06 0.000000e+00 1.446722e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 812 828 + CZ_Lyso_104 CE_Lyso_106 1 0.000000e+00 6.062873e-06 ; 0.367471 -6.062873e-06 0.000000e+00 2.276984e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 812 829 + CZ_Lyso_104 C_Lyso_106 1 0.000000e+00 3.064403e-06 ; 0.347159 -3.064403e-06 0.000000e+00 4.655732e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 830 + CZ_Lyso_104 O_Lyso_106 1 0.000000e+00 1.228232e-06 ; 0.321692 -1.228232e-06 0.000000e+00 7.131542e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 831 + CZ_Lyso_104 N_Lyso_107 1 0.000000e+00 1.611175e-06 ; 0.329050 -1.611175e-06 0.000000e+00 2.252850e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 812 832 + CZ_Lyso_104 CA_Lyso_107 1 0.000000e+00 6.310372e-06 ; 0.368698 -6.310372e-06 0.000000e+00 8.223118e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 833 + CZ_Lyso_104 C_Lyso_107 1 0.000000e+00 2.628965e-06 ; 0.342754 -2.628965e-06 0.000000e+00 1.555482e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 834 + CZ_Lyso_104 O_Lyso_107 1 0.000000e+00 8.330608e-07 ; 0.311451 -8.330608e-07 0.000000e+00 1.512345e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 812 835 + CZ_Lyso_104 CA_Lyso_108 1 0.000000e+00 1.369857e-05 ; 0.393299 -1.369857e-05 0.000000e+00 1.992577e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 837 + CZ_Lyso_104 CB_Lyso_108 1 0.000000e+00 6.511906e-06 ; 0.369666 -6.511906e-06 0.000000e+00 1.731627e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 838 + CZ_Lyso_104 CG_Lyso_108 1 0.000000e+00 7.004758e-06 ; 0.371920 -7.004758e-06 0.000000e+00 2.881007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 812 839 + CZ_Lyso_104 CD_Lyso_108 1 0.000000e+00 2.796684e-06 ; 0.344525 -2.796684e-06 0.000000e+00 2.372762e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 812 840 + CZ_Lyso_104 OE1_Lyso_108 1 0.000000e+00 6.770612e-07 ; 0.306116 -6.770612e-07 0.000000e+00 1.552897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 812 841 + CZ_Lyso_104 OE2_Lyso_108 1 0.000000e+00 6.770612e-07 ; 0.306116 -6.770612e-07 0.000000e+00 1.552897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 812 842 + CZ_Lyso_104 CA_Lyso_109 1 0.000000e+00 1.355162e-05 ; 0.392946 -1.355162e-05 0.000000e+00 1.851077e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 846 + CZ_Lyso_104 CB_Lyso_109 1 0.000000e+00 1.459682e-05 ; 0.395386 -1.459682e-05 0.000000e+00 3.125812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 812 847 + CZ_Lyso_104 CG2_Lyso_109 1 0.000000e+00 5.299940e-06 ; 0.363376 -5.299940e-06 0.000000e+00 3.188720e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 812 849 C_Lyso_104 CG_Lyso_105 1 0.000000e+00 1.117448e-04 ; 0.468474 -1.117448e-04 9.999738e-01 9.995920e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 818 + C_Lyso_104 CD_Lyso_105 1 0.000000e+00 2.086865e-06 ; 0.336221 -2.086865e-06 0.000000e+00 1.097215e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 819 + C_Lyso_104 OE1_Lyso_105 1 0.000000e+00 6.717787e-07 ; 0.305916 -6.717787e-07 0.000000e+00 1.514893e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 820 + C_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.801614e-06 ; 0.332128 -1.801614e-06 0.000000e+00 3.456373e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 813 821 C_Lyso_104 O_Lyso_105 1 0.000000e+00 4.970120e-06 ; 0.361435 -4.970120e-06 9.966109e-01 9.076962e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 823 C_Lyso_104 N_Lyso_106 1 0.000000e+00 1.807780e-06 ; 0.332222 -1.807780e-06 1.000000e+00 9.313070e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 813 824 C_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.196537e-05 ; 0.388890 -1.196537e-05 9.990648e-01 7.163475e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 813 825 - C_Lyso_104 CB_Lyso_106 1 0.000000e+00 6.437324e-06 ; 0.369311 -6.437324e-06 3.991025e-04 1.624154e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 826 + C_Lyso_104 CB_Lyso_106 1 0.000000e+00 5.194449e-06 ; 0.362767 -5.194449e-06 3.991025e-04 1.624154e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 826 + C_Lyso_104 CG_Lyso_106 1 0.000000e+00 5.554816e-06 ; 0.364801 -5.554816e-06 0.000000e+00 1.438627e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 827 + C_Lyso_104 SD_Lyso_106 1 0.000000e+00 1.399461e-06 ; 0.325210 -1.399461e-06 0.000000e+00 1.550331e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 813 828 + C_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.760497e-06 ; 0.344151 -2.760497e-06 0.000000e+00 2.198988e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 813 829 C_Lyso_104 C_Lyso_106 1 0.000000e+00 1.461875e-05 ; 0.395436 -1.461875e-05 1.009255e-02 2.751154e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 830 + C_Lyso_104 O_Lyso_106 1 0.000000e+00 4.545223e-07 ; 0.296117 -4.545223e-07 0.000000e+00 2.007130e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 813 831 C_Lyso_104 N_Lyso_107 1 2.708131e-03 1.212047e-05 ; 0.405952 1.512725e-01 2.358244e-01 1.283539e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 813 832 C_Lyso_104 CA_Lyso_107 1 0.000000e+00 1.701580e-05 ; 0.400471 -1.701580e-05 2.769213e-02 1.028129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 813 833 C_Lyso_104 CZ_Lyso_145 1 2.999705e-03 1.730114e-05 ; 0.423480 1.300237e-01 1.758870e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 813 1143 @@ -47451,19 +53332,27 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O_Lyso_104 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 814 O_Lyso_104 CB_Lyso_105 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999770e-01 9.999373e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 817 O_Lyso_104 CG_Lyso_105 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 5.249227e-02 6.325832e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 818 - O_Lyso_104 OE1_Lyso_105 1 0.000000e+00 1.303380e-05 ; 0.391672 -1.303380e-05 1.390000e-06 6.657368e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 820 + O_Lyso_104 CD_Lyso_105 1 0.000000e+00 5.886049e-07 ; 0.302565 -5.886049e-07 0.000000e+00 3.145785e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 819 + O_Lyso_104 OE1_Lyso_105 1 0.000000e+00 9.849826e-06 ; 0.382636 -9.849826e-06 1.390000e-06 6.657368e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 820 + O_Lyso_104 NE2_Lyso_105 1 0.000000e+00 1.741438e-06 ; 0.331189 -1.741438e-06 0.000000e+00 2.083430e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 814 821 O_Lyso_104 C_Lyso_105 1 0.000000e+00 7.522386e-07 ; 0.308814 -7.522386e-07 9.999938e-01 9.783988e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 822 O_Lyso_104 O_Lyso_105 1 0.000000e+00 3.281700e-06 ; 0.349147 -3.281700e-06 1.000000e+00 8.643610e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 823 O_Lyso_104 N_Lyso_106 1 0.000000e+00 3.463161e-06 ; 0.350716 -3.463161e-06 9.025778e-01 5.752778e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 824 O_Lyso_104 CA_Lyso_106 1 0.000000e+00 1.312721e-05 ; 0.391905 -1.312721e-05 5.701101e-01 4.283645e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 814 825 + O_Lyso_104 CB_Lyso_106 1 0.000000e+00 2.262960e-06 ; 0.338498 -2.262960e-06 0.000000e+00 1.702766e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 826 + O_Lyso_104 CG_Lyso_106 1 0.000000e+00 3.895545e-06 ; 0.354172 -3.895545e-06 0.000000e+00 1.659903e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 827 + O_Lyso_104 SD_Lyso_106 1 0.000000e+00 2.026820e-06 ; 0.335404 -2.026820e-06 0.000000e+00 3.027083e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 814 828 + O_Lyso_104 CE_Lyso_106 1 0.000000e+00 2.924388e-06 ; 0.345809 -2.924388e-06 0.000000e+00 4.094499e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 814 829 O_Lyso_104 C_Lyso_106 1 0.000000e+00 3.528286e-07 ; 0.289933 -3.528286e-07 4.319455e-03 1.917344e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 830 - O_Lyso_104 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 831 + O_Lyso_104 O_Lyso_106 1 0.000000e+00 6.223599e-06 ; 0.368273 -6.223599e-06 0.000000e+00 6.350946e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 831 O_Lyso_104 N_Lyso_107 1 0.000000e+00 7.737643e-06 ; 0.375017 -7.737643e-06 4.896261e-02 1.273896e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 832 O_Lyso_104 CA_Lyso_107 1 0.000000e+00 2.209474e-05 ; 0.409283 -2.209474e-05 7.447095e-03 1.113789e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 833 - O_Lyso_104 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 835 - O_Lyso_104 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 841 - O_Lyso_104 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 842 + O_Lyso_104 O_Lyso_107 1 0.000000e+00 3.710931e-06 ; 0.352742 -3.710931e-06 0.000000e+00 6.948512e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 814 835 + O_Lyso_104 CG_Lyso_108 1 0.000000e+00 2.027710e-06 ; 0.335416 -2.027710e-06 0.000000e+00 1.498377e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 814 839 + O_Lyso_104 OE1_Lyso_108 1 0.000000e+00 2.706165e-06 ; 0.343581 -2.706165e-06 0.000000e+00 3.044677e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 814 841 + O_Lyso_104 OE2_Lyso_108 1 0.000000e+00 2.706165e-06 ; 0.343581 -2.706165e-06 0.000000e+00 3.044677e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 814 842 O_Lyso_104 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 844 + O_Lyso_104 CG2_Lyso_109 1 0.000000e+00 1.554649e-06 ; 0.328072 -1.554649e-06 0.000000e+00 1.796110e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 814 849 O_Lyso_104 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 851 O_Lyso_104 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 855 O_Lyso_104 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 862 @@ -47511,7 +53400,6 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1128 O_Lyso_104 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1133 O_Lyso_104 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1136 - O_Lyso_104 CZ_Lyso_145 1 0.000000e+00 8.492393e-07 ; 0.311951 -8.492393e-07 1.207867e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 814 1143 O_Lyso_104 NH1_Lyso_145 1 2.510550e-04 1.462904e-07 ; 0.289007 1.077114e-01 1.144909e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 1144 O_Lyso_104 NH2_Lyso_145 1 2.510550e-04 1.462904e-07 ; 0.289007 1.077114e-01 1.144909e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 814 1145 O_Lyso_104 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 814 1147 @@ -47536,14 +53424,17 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- O_Lyso_104 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 1283 O_Lyso_104 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 814 1284 N_Lyso_105 CD_Lyso_105 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.786526e-02 6.680404e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 819 + N_Lyso_105 OE1_Lyso_105 1 0.000000e+00 1.353712e-06 ; 0.324310 -1.353712e-06 0.000000e+00 3.148500e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 815 820 + N_Lyso_105 NE2_Lyso_105 1 0.000000e+00 1.836201e-06 ; 0.332654 -1.836201e-06 0.000000e+00 1.421182e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 815 821 N_Lyso_105 CA_Lyso_106 1 0.000000e+00 5.715517e-06 ; 0.365669 -5.715517e-06 9.999895e-01 9.999367e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 815 825 N_Lyso_105 CB_Lyso_106 1 0.000000e+00 9.649677e-06 ; 0.381982 -9.649677e-06 1.510879e-01 1.997514e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 826 N_Lyso_105 CG_Lyso_106 1 0.000000e+00 1.905521e-05 ; 0.404267 -1.905521e-05 4.681813e-02 1.097969e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 827 - N_Lyso_105 SD_Lyso_106 1 0.000000e+00 1.628449e-06 ; 0.329343 -1.628449e-06 3.242500e-05 6.485962e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 815 828 - N_Lyso_105 CE_Lyso_106 1 0.000000e+00 5.693878e-06 ; 0.365553 -5.693878e-06 4.110000e-06 4.684937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 815 829 - N_Lyso_105 C_Lyso_106 1 0.000000e+00 9.895740e-07 ; 0.315952 -9.895740e-07 8.711625e-04 4.388144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 830 + N_Lyso_105 SD_Lyso_106 1 0.000000e+00 7.329851e-07 ; 0.308147 -7.329851e-07 3.242500e-05 6.485962e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 815 828 + N_Lyso_105 CE_Lyso_106 1 0.000000e+00 3.237259e-06 ; 0.348750 -3.237259e-06 4.110000e-06 4.684937e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 815 829 + N_Lyso_105 C_Lyso_106 1 0.000000e+00 8.735820e-07 ; 0.312686 -8.735820e-07 8.711625e-04 4.388144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 830 + N_Lyso_105 O_Lyso_106 1 0.000000e+00 2.282657e-07 ; 0.279600 -2.282657e-07 0.000000e+00 1.800810e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 815 831 N_Lyso_105 N_Lyso_107 1 0.000000e+00 1.782269e-06 ; 0.331829 -1.782269e-06 2.667699e-02 1.300993e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 832 - N_Lyso_105 CA_Lyso_107 1 0.000000e+00 5.564601e-06 ; 0.364854 -5.564601e-06 9.251000e-05 2.666185e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 833 + N_Lyso_105 CA_Lyso_107 1 0.000000e+00 4.021856e-06 ; 0.355115 -4.021856e-06 9.251000e-05 2.666185e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 815 833 N_Lyso_105 CZ_Lyso_145 1 4.243637e-03 1.827555e-05 ; 0.403356 2.463463e-01 1.649447e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 815 1143 N_Lyso_105 NH1_Lyso_145 1 2.256629e-03 3.902810e-06 ; 0.346460 3.261992e-01 7.667736e-01 1.475000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 1144 N_Lyso_105 NH2_Lyso_145 1 2.256629e-03 3.902810e-06 ; 0.346460 3.261992e-01 7.667736e-01 1.475000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 815 1145 @@ -47554,11 +53445,24 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CA_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.109788e-05 ; 0.407712 -2.109788e-05 2.092573e-01 9.222080e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 816 828 CA_Lyso_105 CE_Lyso_106 1 4.255698e-03 4.485885e-05 ; 0.468252 1.009331e-01 5.092771e-01 7.302296e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 816 829 CA_Lyso_105 C_Lyso_106 1 0.000000e+00 2.852978e-05 ; 0.418095 -2.852978e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 830 + CA_Lyso_105 O_Lyso_106 1 0.000000e+00 4.568487e-06 ; 0.358906 -4.568487e-06 0.000000e+00 6.273431e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 831 CA_Lyso_105 N_Lyso_107 1 0.000000e+00 1.752260e-05 ; 0.401452 -1.752260e-05 9.982244e-01 4.935876e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 832 CA_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.272057e-04 ; 0.473561 -1.272057e-04 1.466775e-01 2.574128e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 833 + CA_Lyso_105 C_Lyso_107 1 0.000000e+00 5.059507e-06 ; 0.361973 -5.059507e-06 0.000000e+00 1.237486e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 834 + CA_Lyso_105 O_Lyso_107 1 0.000000e+00 2.465822e-06 ; 0.340929 -2.465822e-06 0.000000e+00 3.092650e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 835 + CA_Lyso_105 N_Lyso_108 1 0.000000e+00 8.938232e-06 ; 0.379552 -8.938232e-06 0.000000e+00 4.677115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 836 + CA_Lyso_105 CA_Lyso_108 1 0.000000e+00 3.035653e-05 ; 0.420263 -3.035653e-05 0.000000e+00 1.684511e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 837 + CA_Lyso_105 CB_Lyso_108 1 0.000000e+00 1.794527e-05 ; 0.402250 -1.794527e-05 0.000000e+00 1.857054e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 838 + CA_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.996069e-05 ; 0.405834 -1.996069e-05 0.000000e+00 1.845013e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 839 + CA_Lyso_105 CD_Lyso_108 1 0.000000e+00 6.601767e-06 ; 0.370088 -6.601767e-06 0.000000e+00 8.479385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 840 + CA_Lyso_105 OE1_Lyso_108 1 0.000000e+00 3.942358e-06 ; 0.354525 -3.942358e-06 0.000000e+00 4.455612e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 816 841 + CA_Lyso_105 OE2_Lyso_108 1 0.000000e+00 3.942358e-06 ; 0.354525 -3.942358e-06 0.000000e+00 4.455612e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 816 842 + CA_Lyso_105 O_Lyso_108 1 0.000000e+00 4.652821e-06 ; 0.359454 -4.652821e-06 0.000000e+00 3.163840e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 844 + CA_Lyso_105 CA_Lyso_109 1 0.000000e+00 7.286161e-05 ; 0.452073 -7.286161e-05 0.000000e+00 2.987352e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 846 + CA_Lyso_105 CB_Lyso_109 1 0.000000e+00 2.625859e-05 ; 0.415215 -2.625859e-05 0.000000e+00 7.212207e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 816 847 + CA_Lyso_105 OG1_Lyso_109 1 0.000000e+00 6.258098e-06 ; 0.368443 -6.258098e-06 0.000000e+00 2.614547e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 816 848 + CA_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.911646e-05 ; 0.404375 -1.911646e-05 0.000000e+00 1.025266e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 816 849 CA_Lyso_105 NE1_Lyso_138 1 4.025217e-03 4.477104e-05 ; 0.472463 9.047351e-02 8.217015e-03 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 816 1078 - CA_Lyso_105 OE1_Lyso_141 1 0.000000e+00 8.046373e-06 ; 0.376241 -8.046373e-06 3.130000e-06 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 816 1111 - CA_Lyso_105 NE2_Lyso_141 1 0.000000e+00 1.554116e-05 ; 0.397457 -1.554116e-05 4.122300e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 816 1112 CA_Lyso_105 CD_Lyso_145 1 1.799392e-02 4.072316e-04 ; 0.531846 1.987697e-01 6.603020e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 816 1141 CA_Lyso_105 NE_Lyso_145 1 1.038772e-02 1.059157e-04 ; 0.465665 2.546948e-01 1.936899e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 816 1142 CA_Lyso_105 CZ_Lyso_145 1 7.305343e-03 3.926348e-05 ; 0.418528 3.398070e-01 9.962937e-01 2.498500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 816 1143 @@ -47570,12 +53474,28 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CB_Lyso_105 SD_Lyso_106 1 2.006440e-03 6.224148e-06 ; 0.381894 1.617008e-01 3.323451e-01 1.479994e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 817 828 CB_Lyso_105 CE_Lyso_106 1 2.687622e-03 9.293599e-06 ; 0.388868 1.943088e-01 6.744201e-01 1.603606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 817 829 CB_Lyso_105 C_Lyso_106 1 0.000000e+00 5.964888e-06 ; 0.366973 -5.964888e-06 2.267035e-03 5.643539e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 830 + CB_Lyso_105 O_Lyso_106 1 0.000000e+00 1.882879e-06 ; 0.333351 -1.882879e-06 0.000000e+00 2.008027e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 831 + CB_Lyso_105 N_Lyso_107 1 0.000000e+00 3.501790e-06 ; 0.351041 -3.501790e-06 0.000000e+00 1.458011e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 832 + CB_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.212682e-05 ; 0.389325 -1.212682e-05 0.000000e+00 1.030758e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 833 + CB_Lyso_105 C_Lyso_107 1 0.000000e+00 2.847719e-06 ; 0.345044 -2.847719e-06 0.000000e+00 1.504665e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 834 + CB_Lyso_105 O_Lyso_107 1 0.000000e+00 1.698585e-06 ; 0.330502 -1.698585e-06 0.000000e+00 2.970381e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 835 + CB_Lyso_105 N_Lyso_108 1 0.000000e+00 4.096733e-06 ; 0.355661 -4.096733e-06 0.000000e+00 3.046250e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 836 + CB_Lyso_105 CA_Lyso_108 1 0.000000e+00 1.645152e-05 ; 0.399347 -1.645152e-05 0.000000e+00 1.303535e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 837 + CB_Lyso_105 CB_Lyso_108 1 0.000000e+00 9.913844e-06 ; 0.382843 -9.913844e-06 0.000000e+00 1.413556e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 838 + CB_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.224923e-05 ; 0.389651 -1.224923e-05 0.000000e+00 1.474832e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 839 + CB_Lyso_105 CD_Lyso_108 1 0.000000e+00 4.335378e-06 ; 0.357343 -4.335378e-06 0.000000e+00 9.176065e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 840 + CB_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.955131e-06 ; 0.334399 -1.955131e-06 0.000000e+00 5.271552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 817 841 + CB_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.955131e-06 ; 0.334399 -1.955131e-06 0.000000e+00 5.271552e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 817 842 + CB_Lyso_105 C_Lyso_108 1 0.000000e+00 6.771600e-06 ; 0.370872 -6.771600e-06 0.000000e+00 2.264390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 843 + CB_Lyso_105 O_Lyso_108 1 0.000000e+00 2.309487e-06 ; 0.339073 -2.309487e-06 0.000000e+00 3.739630e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 844 + CB_Lyso_105 CA_Lyso_109 1 0.000000e+00 3.807044e-05 ; 0.428268 -3.807044e-05 0.000000e+00 5.217245e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 846 + CB_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.436101e-05 ; 0.394850 -1.436101e-05 0.000000e+00 9.792705e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 817 847 + CB_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.214972e-06 ; 0.348550 -3.214972e-06 0.000000e+00 3.972510e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 817 848 + CB_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.056022e-05 ; 0.384863 -1.056022e-05 0.000000e+00 1.250515e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 817 849 + CB_Lyso_105 CA_Lyso_110 1 0.000000e+00 1.546523e-05 ; 0.397295 -1.546523e-05 0.000000e+00 1.457055e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 853 CB_Lyso_105 CD1_Lyso_138 1 9.107423e-03 7.301428e-05 ; 0.447372 2.840032e-01 3.404365e-01 1.532500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1076 CB_Lyso_105 NE1_Lyso_138 1 7.503359e-03 4.328850e-05 ; 0.423499 3.251464e-01 7.513964e-01 4.946250e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 817 1078 CB_Lyso_105 CE2_Lyso_138 1 3.603325e-03 3.468626e-05 ; 0.461221 9.358136e-02 8.723410e-03 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1079 - CB_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 7.876271e-06 ; 0.375572 -7.876271e-06 2.929275e-04 2.498500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1081 - CB_Lyso_105 CD_Lyso_141 1 0.000000e+00 7.540860e-06 ; 0.374213 -7.540860e-06 4.142125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 817 1110 - CB_Lyso_105 OE1_Lyso_141 1 0.000000e+00 2.262605e-06 ; 0.338494 -2.262605e-06 6.464250e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 817 1111 CB_Lyso_105 CG_Lyso_145 1 1.044861e-02 1.450608e-04 ; 0.490247 1.881514e-01 5.382762e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 1140 CB_Lyso_105 CD_Lyso_145 1 1.323272e-02 1.313280e-04 ; 0.463573 3.333349e-01 8.796292e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 817 1141 CB_Lyso_105 NE_Lyso_145 1 4.988825e-03 1.838770e-05 ; 0.393026 3.383835e-01 9.693737e-01 2.502250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 817 1142 @@ -47589,11 +53509,29 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CG_Lyso_105 CG_Lyso_106 1 1.622143e-03 5.351924e-06 ; 0.385837 1.229159e-01 7.977634e-01 7.493232e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 827 CG_Lyso_105 SD_Lyso_106 1 1.442102e-03 3.183195e-06 ; 0.360837 1.633309e-01 3.252397e-01 1.403626e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 818 828 CG_Lyso_105 CE_Lyso_106 1 3.210675e-03 1.336879e-05 ; 0.401097 1.927706e-01 6.487264e-01 1.588850e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 818 829 - CG_Lyso_105 CA_Lyso_138 1 0.000000e+00 4.811522e-05 ; 0.436707 -4.811522e-05 5.043000e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 1073 + CG_Lyso_105 C_Lyso_106 1 0.000000e+00 6.480868e-06 ; 0.369518 -6.480868e-06 0.000000e+00 2.752904e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 830 + CG_Lyso_105 O_Lyso_106 1 0.000000e+00 4.007798e-06 ; 0.355011 -4.007798e-06 0.000000e+00 1.529003e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 831 + CG_Lyso_105 N_Lyso_107 1 0.000000e+00 5.128899e-06 ; 0.362384 -5.128899e-06 0.000000e+00 9.719505e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 818 832 + CG_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.604125e-05 ; 0.398508 -1.604125e-05 0.000000e+00 9.734320e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 833 + CG_Lyso_105 C_Lyso_107 1 0.000000e+00 3.629514e-06 ; 0.352090 -3.629514e-06 0.000000e+00 2.119030e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 834 + CG_Lyso_105 O_Lyso_107 1 0.000000e+00 3.798664e-06 ; 0.353429 -3.798664e-06 0.000000e+00 2.855136e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 835 + CG_Lyso_105 N_Lyso_108 1 0.000000e+00 4.200974e-06 ; 0.356407 -4.200974e-06 0.000000e+00 3.667222e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 818 836 + CG_Lyso_105 CA_Lyso_108 1 0.000000e+00 1.597979e-05 ; 0.398380 -1.597979e-05 0.000000e+00 1.536339e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 837 + CG_Lyso_105 CB_Lyso_108 1 0.000000e+00 1.224288e-05 ; 0.389634 -1.224288e-05 0.000000e+00 1.236444e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 838 + CG_Lyso_105 CG_Lyso_108 1 0.000000e+00 1.355271e-05 ; 0.392948 -1.355271e-05 0.000000e+00 1.308755e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 839 + CG_Lyso_105 CD_Lyso_108 1 0.000000e+00 4.067967e-06 ; 0.355452 -4.067967e-06 0.000000e+00 8.458222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 840 + CG_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.300494e-06 ; 0.323228 -1.300494e-06 0.000000e+00 5.582378e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 818 841 + CG_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.300494e-06 ; 0.323228 -1.300494e-06 0.000000e+00 5.582378e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 818 842 + CG_Lyso_105 C_Lyso_108 1 0.000000e+00 6.623220e-06 ; 0.370188 -6.623220e-06 0.000000e+00 1.942625e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 843 + CG_Lyso_105 O_Lyso_108 1 0.000000e+00 2.309857e-06 ; 0.339077 -2.309857e-06 0.000000e+00 3.744122e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 844 + CG_Lyso_105 CA_Lyso_109 1 0.000000e+00 3.824039e-05 ; 0.428427 -3.824039e-05 0.000000e+00 5.402820e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 846 + CG_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.601442e-05 ; 0.398452 -1.601442e-05 0.000000e+00 1.156287e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 818 847 + CG_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.251708e-06 ; 0.348880 -3.251708e-06 0.000000e+00 4.330770e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 818 848 + CG_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.090937e-05 ; 0.385908 -1.090937e-05 0.000000e+00 1.404396e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 818 849 + CG_Lyso_105 CA_Lyso_110 1 0.000000e+00 1.629087e-05 ; 0.399021 -1.629087e-05 0.000000e+00 2.067408e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 818 853 CG_Lyso_105 CD1_Lyso_138 1 7.075586e-03 3.702189e-05 ; 0.416661 3.380696e-01 9.635362e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1076 CG_Lyso_105 NE1_Lyso_138 1 5.559244e-03 2.276098e-05 ; 0.399972 3.394536e-01 9.895415e-01 2.501500e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 818 1078 CG_Lyso_105 CE2_Lyso_138 1 5.813746e-03 5.986803e-05 ; 0.466434 1.411423e-01 2.178471e-02 4.395000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1079 - CG_Lyso_105 CZ2_Lyso_138 1 0.000000e+00 8.872743e-06 ; 0.379319 -8.872743e-06 1.046525e-04 5.002500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1081 CG_Lyso_105 CD_Lyso_141 1 1.167466e-03 3.934073e-06 ; 0.387198 8.661355e-02 7.628805e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 818 1110 CG_Lyso_105 OE1_Lyso_141 1 5.845963e-04 1.207129e-06 ; 0.356848 7.077807e-02 5.624965e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 818 1111 CG_Lyso_105 NE2_Lyso_141 1 8.390500e-04 1.719122e-06 ; 0.356385 1.023785e-01 1.033247e-02 3.810000e-06 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 818 1112 @@ -47614,22 +53552,35 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CD_Lyso_105 CG_Lyso_106 1 3.395785e-03 1.665843e-05 ; 0.412207 1.730559e-01 4.182129e-01 1.496835e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 827 CD_Lyso_105 SD_Lyso_106 1 1.338488e-03 2.068837e-06 ; 0.340031 2.164924e-01 1.668032e-01 2.588115e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 819 828 CD_Lyso_105 CE_Lyso_106 1 3.028787e-03 1.023519e-05 ; 0.387381 2.240690e-01 5.132753e-01 6.883545e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 829 - CD_Lyso_105 CA_Lyso_138 1 0.000000e+00 1.826473e-05 ; 0.402842 -1.826473e-05 1.056325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1073 + CD_Lyso_105 C_Lyso_106 1 0.000000e+00 7.742316e-07 ; 0.309556 -7.742316e-07 0.000000e+00 6.539235e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 830 + CD_Lyso_105 O_Lyso_106 1 0.000000e+00 5.369992e-07 ; 0.300260 -5.369992e-07 0.000000e+00 1.859501e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 831 + CD_Lyso_105 N_Lyso_107 1 0.000000e+00 6.489092e-07 ; 0.305034 -6.489092e-07 0.000000e+00 1.171598e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 832 + CD_Lyso_105 CA_Lyso_107 1 0.000000e+00 3.843357e-06 ; 0.353774 -3.843357e-06 0.000000e+00 2.462423e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 833 + CD_Lyso_105 C_Lyso_107 1 0.000000e+00 2.982790e-06 ; 0.346379 -2.982790e-06 0.000000e+00 3.790960e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 834 + CD_Lyso_105 O_Lyso_107 1 0.000000e+00 6.260291e-07 ; 0.304123 -6.260291e-07 0.000000e+00 1.023700e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 835 + CD_Lyso_105 CA_Lyso_108 1 0.000000e+00 4.508067e-06 ; 0.358508 -4.508067e-06 0.000000e+00 6.196810e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 837 + CD_Lyso_105 CB_Lyso_108 1 0.000000e+00 2.800186e-06 ; 0.344561 -2.800186e-06 0.000000e+00 6.054007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 838 + CD_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.666948e-06 ; 0.352391 -3.666948e-06 0.000000e+00 6.828107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 839 + CD_Lyso_105 CD_Lyso_108 1 0.000000e+00 3.120391e-06 ; 0.347683 -3.120391e-06 0.000000e+00 5.360520e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 840 + CD_Lyso_105 OE1_Lyso_108 1 0.000000e+00 7.697949e-07 ; 0.309408 -7.697949e-07 0.000000e+00 3.843832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 819 841 + CD_Lyso_105 OE2_Lyso_108 1 0.000000e+00 7.697949e-07 ; 0.309408 -7.697949e-07 0.000000e+00 3.843832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 819 842 + CD_Lyso_105 O_Lyso_108 1 0.000000e+00 8.889411e-07 ; 0.313141 -8.889411e-07 0.000000e+00 2.353180e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 819 844 + CD_Lyso_105 CA_Lyso_109 1 0.000000e+00 1.568683e-05 ; 0.397766 -1.568683e-05 0.000000e+00 5.398307e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 846 + CD_Lyso_105 CB_Lyso_109 1 0.000000e+00 6.426341e-06 ; 0.369258 -6.426341e-06 0.000000e+00 1.153878e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 847 + CD_Lyso_105 OG1_Lyso_109 1 0.000000e+00 1.351049e-06 ; 0.324257 -1.351049e-06 0.000000e+00 4.773897e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 819 848 + CD_Lyso_105 CG2_Lyso_109 1 0.000000e+00 3.546000e-06 ; 0.351408 -3.546000e-06 0.000000e+00 1.343353e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 849 + CD_Lyso_105 CA_Lyso_110 1 0.000000e+00 7.001999e-06 ; 0.371908 -7.001999e-06 0.000000e+00 2.872807e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 853 CD_Lyso_105 CG_Lyso_138 1 6.377382e-03 4.210315e-05 ; 0.433124 2.414962e-01 1.502472e-01 4.035000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1075 CD_Lyso_105 CD1_Lyso_138 1 1.818586e-03 2.432048e-06 ; 0.331925 3.399661e-01 9.993480e-01 2.501750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1076 - CD_Lyso_105 CD2_Lyso_138 1 0.000000e+00 3.899817e-06 ; 0.354204 -3.899817e-06 5.442500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1077 CD_Lyso_105 NE1_Lyso_138 1 9.876509e-04 7.172486e-07 ; 0.299809 3.399987e-01 9.999744e-01 2.500500e-05 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 819 1078 CD_Lyso_105 CE2_Lyso_138 1 6.373882e-03 3.068289e-05 ; 0.410912 3.310181e-01 8.412763e-01 3.047750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1079 CD_Lyso_105 CZ2_Lyso_138 1 4.257806e-03 2.561620e-05 ; 0.426470 1.769282e-01 4.337242e-02 2.501250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1081 - CD_Lyso_105 CA_Lyso_141 1 0.000000e+00 1.509586e-05 ; 0.396495 -1.509586e-05 5.171950e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1107 CD_Lyso_105 CB_Lyso_141 1 2.055854e-03 1.328855e-05 ; 0.431599 7.951461e-02 6.654737e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1108 CD_Lyso_105 CD_Lyso_141 1 6.888291e-04 1.590058e-06 ; 0.363538 7.460193e-02 6.054465e-03 4.825000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 819 1110 CD_Lyso_105 NE2_Lyso_141 1 6.032410e-04 9.513504e-07 ; 0.341173 9.562714e-02 9.073667e-03 2.501000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 819 1112 - CD_Lyso_105 N_Lyso_142 1 0.000000e+00 2.048504e-06 ; 0.335701 -2.048504e-06 1.382275e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1115 CD_Lyso_105 CB_Lyso_142 1 8.323929e-03 5.109766e-05 ; 0.427903 3.389969e-01 9.808831e-01 4.748250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1117 CD_Lyso_105 OG1_Lyso_142 1 2.132863e-03 3.357714e-06 ; 0.341073 3.387056e-01 9.754004e-01 5.000000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 819 1118 CD_Lyso_105 CG2_Lyso_142 1 6.774285e-03 3.461107e-05 ; 0.415010 3.314759e-01 8.487198e-01 4.365000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 819 1119 - CD_Lyso_105 CA_Lyso_145 1 0.000000e+00 1.451969e-05 ; 0.395212 -1.451969e-05 6.903775e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 819 1138 CD_Lyso_105 CB_Lyso_145 1 8.892052e-03 7.153844e-05 ; 0.447634 2.763150e-01 2.936206e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1139 CD_Lyso_105 CG_Lyso_145 1 4.321460e-03 1.384891e-05 ; 0.383970 3.371206e-01 9.460990e-01 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1140 CD_Lyso_105 CD_Lyso_145 1 2.149826e-03 3.398818e-06 ; 0.341314 3.399530e-01 9.990960e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 819 1141 @@ -47638,19 +53589,34 @@ CE2_Lyso_104 NH2_Lyso_145 1 1.835021e-03 6.078552e-06 ; 0.386094 1.384911e- CD_Lyso_105 NH1_Lyso_145 1 1.308098e-03 1.259543e-06 ; 0.314240 3.396313e-01 9.929303e-01 4.996750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1144 CD_Lyso_105 NH2_Lyso_145 1 1.308098e-03 1.259543e-06 ; 0.314240 3.396313e-01 9.929303e-01 4.996750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 819 1145 OE1_Lyso_105 OE1_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 820 -OE1_Lyso_105 C_Lyso_105 1 0.000000e+00 1.128218e-06 ; 0.319423 -1.128218e-06 5.708000e-05 3.963452e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 822 +OE1_Lyso_105 C_Lyso_105 1 0.000000e+00 7.201425e-07 ; 0.307693 -7.201425e-07 5.708000e-05 3.963452e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 822 OE1_Lyso_105 O_Lyso_105 1 0.000000e+00 4.035120e-06 ; 0.355212 -4.035120e-06 1.585082e-03 1.226255e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 823 -OE1_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.503016e-06 ; 0.341354 -2.503016e-06 3.504250e-04 1.704522e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 826 +OE1_Lyso_105 N_Lyso_106 1 0.000000e+00 4.649764e-07 ; 0.296678 -4.649764e-07 0.000000e+00 1.291078e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 824 +OE1_Lyso_105 CA_Lyso_106 1 0.000000e+00 2.009435e-06 ; 0.335163 -2.009435e-06 0.000000e+00 8.603247e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 825 +OE1_Lyso_105 CB_Lyso_106 1 0.000000e+00 2.067423e-06 ; 0.335959 -2.067423e-06 3.504250e-04 1.704522e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 826 OE1_Lyso_105 CG_Lyso_106 1 2.306990e-03 9.306784e-06 ; 0.398987 1.429657e-01 7.685788e-02 4.908262e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 827 OE1_Lyso_105 SD_Lyso_106 1 6.838697e-04 8.226081e-07 ; 0.326114 1.421326e-01 2.220383e-02 1.227875e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 820 828 OE1_Lyso_105 CE_Lyso_106 1 1.713659e-03 3.104554e-06 ; 0.349150 2.364774e-01 3.654365e-01 3.859905e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 829 -OE1_Lyso_105 O_Lyso_106 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 831 -OE1_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 835 -OE1_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 841 -OE1_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 842 -OE1_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 844 -OE1_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 851 -OE1_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 855 +OE1_Lyso_105 C_Lyso_106 1 0.000000e+00 8.706016e-07 ; 0.312597 -8.706016e-07 0.000000e+00 2.035357e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 830 +OE1_Lyso_105 O_Lyso_106 1 0.000000e+00 4.475334e-06 ; 0.358291 -4.475334e-06 0.000000e+00 4.072385e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 831 +OE1_Lyso_105 N_Lyso_107 1 0.000000e+00 5.427354e-07 ; 0.300526 -5.427354e-07 0.000000e+00 3.391622e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 832 +OE1_Lyso_105 CA_Lyso_107 1 0.000000e+00 2.716138e-06 ; 0.343687 -2.716138e-06 0.000000e+00 1.001830e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 833 +OE1_Lyso_105 C_Lyso_107 1 0.000000e+00 9.017395e-07 ; 0.313514 -9.017395e-07 0.000000e+00 2.603937e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 834 +OE1_Lyso_105 O_Lyso_107 1 0.000000e+00 7.046395e-06 ; 0.372104 -7.046395e-06 0.000000e+00 2.317918e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 835 +OE1_Lyso_105 CA_Lyso_108 1 0.000000e+00 4.854349e-06 ; 0.360726 -4.854349e-06 0.000000e+00 4.345885e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 837 +OE1_Lyso_105 CB_Lyso_108 1 0.000000e+00 2.291787e-06 ; 0.338855 -2.291787e-06 0.000000e+00 3.530837e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 838 +OE1_Lyso_105 CG_Lyso_108 1 0.000000e+00 2.355990e-06 ; 0.339637 -2.355990e-06 0.000000e+00 4.348910e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 839 +OE1_Lyso_105 CD_Lyso_108 1 0.000000e+00 9.485312e-07 ; 0.314838 -9.485312e-07 0.000000e+00 3.770565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 840 +OE1_Lyso_105 OE1_Lyso_108 1 0.000000e+00 5.156673e-06 ; 0.362547 -5.156673e-06 0.000000e+00 1.139344e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 820 841 +OE1_Lyso_105 OE2_Lyso_108 1 0.000000e+00 5.156673e-06 ; 0.362547 -5.156673e-06 0.000000e+00 1.139344e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 820 842 +OE1_Lyso_105 O_Lyso_108 1 0.000000e+00 4.676263e-06 ; 0.359604 -4.676263e-06 0.000000e+00 7.535002e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 844 +OE1_Lyso_105 CA_Lyso_109 1 0.000000e+00 4.391651e-06 ; 0.357727 -4.391651e-06 0.000000e+00 5.609565e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 846 +OE1_Lyso_105 CB_Lyso_109 1 0.000000e+00 3.898452e-06 ; 0.354194 -3.898452e-06 0.000000e+00 1.030836e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 847 +OE1_Lyso_105 OG1_Lyso_109 1 0.000000e+00 4.295664e-07 ; 0.294727 -4.295664e-07 0.000000e+00 4.741525e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 820 848 +OE1_Lyso_105 CG2_Lyso_109 1 0.000000e+00 2.687707e-06 ; 0.343385 -2.687707e-06 0.000000e+00 1.158801e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 849 +OE1_Lyso_105 O_Lyso_109 1 0.000000e+00 3.366306e-06 ; 0.349888 -3.366306e-06 0.000000e+00 3.203062e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 851 +OE1_Lyso_105 CA_Lyso_110 1 0.000000e+00 2.180185e-06 ; 0.337449 -2.180185e-06 0.000000e+00 2.457862e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 820 853 +OE1_Lyso_105 O_Lyso_110 1 0.000000e+00 3.175576e-06 ; 0.348192 -3.175576e-06 0.000000e+00 2.113102e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 820 855 OE1_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 862 OE1_Lyso_105 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 867 OE1_Lyso_105 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 871 @@ -47688,18 +53654,15 @@ OE1_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OE1_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1071 OE1_Lyso_105 CG_Lyso_138 1 2.262487e-03 8.569368e-06 ; 0.394815 1.493356e-01 2.550486e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1075 OE1_Lyso_105 CD1_Lyso_138 1 1.144402e-03 9.631809e-07 ; 0.307271 3.399300e-01 9.986542e-01 2.497000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1076 -OE1_Lyso_105 CD2_Lyso_138 1 0.000000e+00 9.288371e-07 ; 0.314288 -9.288371e-07 6.434600e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1077 OE1_Lyso_105 NE1_Lyso_138 1 3.068968e-04 6.925416e-08 ; 0.246742 3.400000e-01 1.000000e+00 2.498250e-05 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 820 1078 OE1_Lyso_105 CE2_Lyso_138 1 2.139881e-03 3.370821e-06 ; 0.341107 3.396124e-01 9.925696e-01 2.688250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1079 OE1_Lyso_105 CZ2_Lyso_138 1 2.913830e-03 6.717437e-06 ; 0.363460 3.159838e-01 6.299374e-01 3.956750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1081 -OE1_Lyso_105 CH2_Lyso_138 1 0.000000e+00 1.345241e-06 ; 0.324141 -1.345241e-06 2.386500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1083 OE1_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1085 OE1_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1097 OE1_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1102 OE1_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1105 OE1_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1111 OE1_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1114 -OE1_Lyso_105 CA_Lyso_142 1 0.000000e+00 5.426513e-06 ; 0.364091 -5.426513e-06 1.939850e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 1116 OE1_Lyso_105 CB_Lyso_142 1 8.055441e-03 5.136756e-05 ; 0.430626 3.158128e-01 6.278675e-01 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 820 1117 OE1_Lyso_105 OG1_Lyso_142 1 1.721012e-03 2.306791e-06 ; 0.332050 3.209961e-01 6.937215e-01 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 820 1118 OE1_Lyso_105 CG2_Lyso_142 1 2.689285e-03 1.235125e-05 ; 0.407705 1.463871e-01 2.409807e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 820 1119 @@ -47714,9 +53677,7 @@ OE1_Lyso_105 NE_Lyso_145 1 6.869520e-04 3.473800e-07 ; 0.282258 3.396159e- OE1_Lyso_105 CZ_Lyso_145 1 1.018724e-03 7.642017e-07 ; 0.301434 3.395038e-01 9.904975e-01 2.502250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1143 OE1_Lyso_105 NH1_Lyso_145 1 1.368476e-03 1.425978e-06 ; 0.318405 3.283235e-01 7.987658e-01 2.496750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1144 OE1_Lyso_105 NH2_Lyso_145 1 1.368476e-03 1.425978e-06 ; 0.318405 3.283235e-01 7.987658e-01 2.496750e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1145 -OE1_Lyso_105 C_Lyso_145 1 0.000000e+00 9.656041e-07 ; 0.315307 -9.656041e-07 4.810500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 820 1146 OE1_Lyso_105 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1147 -OE1_Lyso_105 N_Lyso_146 1 0.000000e+00 8.235101e-07 ; 0.311152 -8.235101e-07 1.332250e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 820 1148 OE1_Lyso_105 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1152 OE1_Lyso_105 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1161 OE1_Lyso_105 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 820 1172 @@ -47738,19 +53699,47 @@ OE1_Lyso_105 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OE1_Lyso_105 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 1283 OE1_Lyso_105 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 820 1284 NE2_Lyso_105 C_Lyso_105 1 0.000000e+00 1.872849e-06 ; 0.333203 -1.872849e-06 5.463330e-03 2.102171e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 822 -NE2_Lyso_105 CA_Lyso_106 1 0.000000e+00 1.535550e-05 ; 0.397059 -1.535550e-05 3.209000e-05 2.865106e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 825 +NE2_Lyso_105 O_Lyso_105 1 0.000000e+00 2.417040e-06 ; 0.340361 -2.417040e-06 0.000000e+00 3.190696e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 823 +NE2_Lyso_105 N_Lyso_106 1 0.000000e+00 1.206892e-06 ; 0.321222 -1.206892e-06 0.000000e+00 2.266661e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 824 +NE2_Lyso_105 CA_Lyso_106 1 0.000000e+00 7.769360e-06 ; 0.375145 -7.769360e-06 3.209000e-05 2.865106e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 825 NE2_Lyso_105 CB_Lyso_106 1 0.000000e+00 7.339182e-06 ; 0.373368 -7.339182e-06 1.923032e-03 5.450712e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 826 NE2_Lyso_105 CG_Lyso_106 1 3.531907e-03 2.280284e-05 ; 0.431516 1.367633e-01 1.680178e-01 1.209005e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 827 NE2_Lyso_105 SD_Lyso_106 1 1.293088e-03 2.432287e-06 ; 0.351343 1.718627e-01 1.062670e-01 3.891767e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 821 828 NE2_Lyso_105 CE_Lyso_106 1 2.353285e-03 8.288874e-06 ; 0.390065 1.670297e-01 2.100300e-01 8.441487e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 829 +NE2_Lyso_105 C_Lyso_106 1 0.000000e+00 1.286901e-06 ; 0.322945 -1.286901e-06 0.000000e+00 1.093360e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 830 +NE2_Lyso_105 O_Lyso_106 1 0.000000e+00 1.030418e-06 ; 0.317018 -1.030418e-06 0.000000e+00 1.797664e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 831 +NE2_Lyso_105 N_Lyso_107 1 0.000000e+00 9.462743e-07 ; 0.314776 -9.462743e-07 0.000000e+00 1.045770e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 832 +NE2_Lyso_105 CA_Lyso_107 1 0.000000e+00 5.995889e-06 ; 0.367131 -5.995889e-06 0.000000e+00 2.717492e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 833 +NE2_Lyso_105 C_Lyso_107 1 0.000000e+00 1.697248e-06 ; 0.330480 -1.697248e-06 0.000000e+00 8.124472e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 834 +NE2_Lyso_105 O_Lyso_107 1 0.000000e+00 2.436514e-06 ; 0.340589 -2.436514e-06 0.000000e+00 1.220223e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 835 +NE2_Lyso_105 N_Lyso_108 1 0.000000e+00 1.569979e-06 ; 0.328341 -1.569979e-06 0.000000e+00 1.890140e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 836 +NE2_Lyso_105 CA_Lyso_108 1 0.000000e+00 9.254063e-06 ; 0.380652 -9.254063e-06 0.000000e+00 1.245963e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 837 +NE2_Lyso_105 CB_Lyso_108 1 0.000000e+00 6.916182e-06 ; 0.371526 -6.916182e-06 0.000000e+00 8.915037e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 838 +NE2_Lyso_105 CG_Lyso_108 1 0.000000e+00 4.792956e-06 ; 0.360344 -4.792956e-06 0.000000e+00 1.129883e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 839 +NE2_Lyso_105 CD_Lyso_108 1 0.000000e+00 2.571427e-06 ; 0.342122 -2.571427e-06 0.000000e+00 9.807227e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 840 +NE2_Lyso_105 OE1_Lyso_108 1 0.000000e+00 1.492539e-06 ; 0.326959 -1.492539e-06 0.000000e+00 6.409470e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 821 841 +NE2_Lyso_105 OE2_Lyso_108 1 0.000000e+00 1.492539e-06 ; 0.326959 -1.492539e-06 0.000000e+00 6.409470e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 821 842 +NE2_Lyso_105 C_Lyso_108 1 0.000000e+00 2.867883e-06 ; 0.345247 -2.867883e-06 0.000000e+00 2.848163e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 843 +NE2_Lyso_105 O_Lyso_108 1 0.000000e+00 9.542955e-07 ; 0.314997 -9.542955e-07 0.000000e+00 3.960387e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 844 +NE2_Lyso_105 N_Lyso_109 1 0.000000e+00 1.541749e-06 ; 0.327844 -1.541749e-06 0.000000e+00 1.672185e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 845 +NE2_Lyso_105 CA_Lyso_109 1 0.000000e+00 1.173045e-05 ; 0.388248 -1.173045e-05 0.000000e+00 1.064596e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 846 +NE2_Lyso_105 CB_Lyso_109 1 0.000000e+00 9.899030e-06 ; 0.382795 -9.899030e-06 0.000000e+00 1.810177e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 847 +NE2_Lyso_105 OG1_Lyso_109 1 0.000000e+00 4.782413e-06 ; 0.360278 -4.782413e-06 0.000000e+00 7.513172e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 821 848 +NE2_Lyso_105 CG2_Lyso_109 1 0.000000e+00 7.776845e-06 ; 0.375175 -7.776845e-06 0.000000e+00 1.775584e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 849 +NE2_Lyso_105 C_Lyso_109 1 0.000000e+00 2.669309e-06 ; 0.343189 -2.669309e-06 0.000000e+00 1.727175e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 850 +NE2_Lyso_105 O_Lyso_109 1 0.000000e+00 8.433411e-07 ; 0.311769 -8.433411e-07 0.000000e+00 1.645590e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 851 +NE2_Lyso_105 N_Lyso_110 1 0.000000e+00 1.583401e-06 ; 0.328574 -1.583401e-06 0.000000e+00 2.003517e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 852 +NE2_Lyso_105 CA_Lyso_110 1 0.000000e+00 7.470740e-06 ; 0.373921 -7.470740e-06 0.000000e+00 4.678855e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 853 +NE2_Lyso_105 CB_Lyso_111 1 0.000000e+00 1.367308e-05 ; 0.393238 -1.367308e-05 0.000000e+00 1.973567e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 858 +NE2_Lyso_105 CG1_Lyso_111 1 0.000000e+00 4.768980e-06 ; 0.360193 -4.768980e-06 0.000000e+00 1.533675e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 859 +NE2_Lyso_105 CG2_Lyso_111 1 0.000000e+00 4.768980e-06 ; 0.360193 -4.768980e-06 0.000000e+00 1.533675e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 860 +NE2_Lyso_105 CB_Lyso_112 1 0.000000e+00 4.736797e-06 ; 0.359990 -4.736797e-06 0.000000e+00 1.466817e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 865 NE2_Lyso_105 CA_Lyso_138 1 1.092500e-02 1.533326e-04 ; 0.491136 1.946027e-01 6.094224e-02 1.575000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1073 NE2_Lyso_105 CB_Lyso_138 1 7.007635e-03 7.238090e-05 ; 0.466669 1.696129e-01 3.767732e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1074 NE2_Lyso_105 CG_Lyso_138 1 6.342737e-03 3.393990e-05 ; 0.418221 2.963349e-01 4.316104e-01 2.094000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1075 NE2_Lyso_105 CD1_Lyso_138 1 1.114081e-03 9.147032e-07 ; 0.306004 3.392291e-01 9.852752e-01 2.498000e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1076 NE2_Lyso_105 NE1_Lyso_138 1 9.947036e-04 7.284319e-07 ; 0.300227 3.395771e-01 9.918955e-01 2.501000e-05 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 821 1078 NE2_Lyso_105 CE2_Lyso_138 1 6.287328e-03 3.254160e-05 ; 0.415906 3.036920e-01 4.972502e-01 1.102500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1079 -NE2_Lyso_105 C_Lyso_138 1 0.000000e+00 3.196684e-06 ; 0.348384 -3.196684e-06 3.184225e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1084 -NE2_Lyso_105 O_Lyso_138 1 0.000000e+00 9.415921e-07 ; 0.314646 -9.415921e-07 5.796825e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 821 1085 NE2_Lyso_105 CA_Lyso_141 1 3.482497e-03 3.460468e-05 ; 0.463668 8.761666e-02 7.777490e-03 2.600000e-07 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1107 NE2_Lyso_105 CB_Lyso_141 1 2.535979e-03 1.057790e-05 ; 0.401214 1.519959e-01 2.684450e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1108 NE2_Lyso_105 CG_Lyso_141 1 1.360351e-03 2.755590e-06 ; 0.355708 1.678910e-01 3.644938e-02 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 821 1109 @@ -47770,16 +53759,22 @@ NE2_Lyso_105 NE_Lyso_145 1 3.097425e-03 7.523134e-06 ; 0.366634 3.188180e- NE2_Lyso_105 CZ_Lyso_145 1 3.441825e-03 8.970505e-06 ; 0.370969 3.301420e-01 8.272122e-01 2.498750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 821 1143 NE2_Lyso_105 NH1_Lyso_145 1 1.682333e-03 2.140832e-06 ; 0.329189 3.305074e-01 8.330487e-01 5.001750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 1144 NE2_Lyso_105 NH2_Lyso_145 1 1.682333e-03 2.140832e-06 ; 0.329189 3.305074e-01 8.330487e-01 5.001750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 821 1145 -NE2_Lyso_105 CA_Lyso_146 1 0.000000e+00 1.870996e-05 ; 0.403651 -1.870996e-05 8.413500e-05 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 821 1149 -NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e-06 8.014500e-05 0.000000e+00 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 821 1150 C_Lyso_105 CG_Lyso_106 1 0.000000e+00 3.703358e-06 ; 0.352682 -3.703358e-06 9.999983e-01 9.996534e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 827 C_Lyso_105 SD_Lyso_106 1 0.000000e+00 2.273167e-06 ; 0.338625 -2.273167e-06 2.024479e-01 1.766835e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 822 828 C_Lyso_105 CE_Lyso_106 1 1.182234e-03 4.490805e-06 ; 0.395006 7.780773e-02 3.247816e-01 7.266987e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 822 829 C_Lyso_105 O_Lyso_106 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.817163e-01 8.851471e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 831 C_Lyso_105 N_Lyso_107 1 0.000000e+00 5.402455e-06 ; 0.363956 -5.402455e-06 9.999830e-01 9.369236e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 822 832 C_Lyso_105 CA_Lyso_107 1 0.000000e+00 1.552943e-05 ; 0.397432 -1.552943e-05 5.879913e-01 5.183138e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 833 - C_Lyso_105 CD1_Lyso_138 1 0.000000e+00 3.113625e-06 ; 0.347621 -3.113625e-06 3.939575e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 1076 - C_Lyso_105 NE1_Lyso_138 1 0.000000e+00 2.885406e-06 ; 0.345422 -2.885406e-06 7.180250e-05 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 822 1078 + C_Lyso_105 C_Lyso_107 1 0.000000e+00 1.324639e-06 ; 0.323724 -1.324639e-06 0.000000e+00 2.665025e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 834 + C_Lyso_105 O_Lyso_107 1 0.000000e+00 5.987721e-07 ; 0.302997 -5.987721e-07 0.000000e+00 4.737472e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 835 + C_Lyso_105 N_Lyso_108 1 0.000000e+00 5.972846e-07 ; 0.302934 -5.972846e-07 0.000000e+00 9.662717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 822 836 + C_Lyso_105 CA_Lyso_108 1 0.000000e+00 5.638636e-06 ; 0.365256 -5.638636e-06 0.000000e+00 1.327522e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 822 837 + C_Lyso_105 CB_Lyso_108 1 0.000000e+00 3.038262e-06 ; 0.346912 -3.038262e-06 0.000000e+00 1.227976e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 838 + C_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.298054e-06 ; 0.349292 -3.298054e-06 0.000000e+00 1.235710e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 822 839 + C_Lyso_105 CD_Lyso_108 1 0.000000e+00 2.863204e-06 ; 0.345200 -2.863204e-06 0.000000e+00 2.805368e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 822 840 + C_Lyso_105 O_Lyso_108 1 0.000000e+00 8.458791e-07 ; 0.311848 -8.458791e-07 0.000000e+00 1.673765e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 822 844 + C_Lyso_105 CB_Lyso_109 1 0.000000e+00 1.351571e-05 ; 0.392859 -1.351571e-05 0.000000e+00 1.818055e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 822 847 + C_Lyso_105 CG2_Lyso_109 1 0.000000e+00 5.384841e-06 ; 0.363857 -5.384841e-06 0.000000e+00 3.586407e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 822 849 O_Lyso_105 O_Lyso_105 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 823 O_Lyso_105 CB_Lyso_106 1 0.000000e+00 9.182062e-06 ; 0.380404 -9.182062e-06 1.000000e+00 9.999685e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 826 O_Lyso_105 CG_Lyso_106 1 0.000000e+00 3.727974e-06 ; 0.352877 -3.727974e-06 6.838656e-01 6.482709e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 827 @@ -47789,10 +53784,21 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_105 O_Lyso_106 1 0.000000e+00 5.663285e-05 ; 0.442679 -5.663285e-05 9.183492e-01 8.594870e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 831 O_Lyso_105 N_Lyso_107 1 0.000000e+00 8.477353e-06 ; 0.377881 -8.477353e-06 4.448763e-01 5.827687e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 823 832 O_Lyso_105 CA_Lyso_107 1 0.000000e+00 2.398230e-05 ; 0.412089 -2.398230e-05 1.178056e-02 2.907125e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 833 - O_Lyso_105 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 835 - O_Lyso_105 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 823 841 - O_Lyso_105 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 823 842 - O_Lyso_105 O_Lyso_108 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 844 + O_Lyso_105 C_Lyso_107 1 0.000000e+00 4.763173e-07 ; 0.297275 -4.763173e-07 0.000000e+00 3.105859e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 834 + O_Lyso_105 O_Lyso_107 1 0.000000e+00 9.346875e-06 ; 0.380968 -9.346875e-06 0.000000e+00 1.359933e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 835 + O_Lyso_105 N_Lyso_108 1 0.000000e+00 3.979984e-07 ; 0.292858 -3.979984e-07 0.000000e+00 1.491009e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 823 836 + O_Lyso_105 CA_Lyso_108 1 0.000000e+00 3.008985e-06 ; 0.346632 -3.008985e-06 0.000000e+00 1.946063e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 837 + O_Lyso_105 CB_Lyso_108 1 0.000000e+00 3.711366e-06 ; 0.352745 -3.711366e-06 0.000000e+00 1.838797e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 838 + O_Lyso_105 CG_Lyso_108 1 0.000000e+00 3.897816e-06 ; 0.354189 -3.897816e-06 0.000000e+00 1.539776e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 823 839 + O_Lyso_105 CD_Lyso_108 1 0.000000e+00 5.630161e-07 ; 0.301446 -5.630161e-07 0.000000e+00 6.625598e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 840 + O_Lyso_105 OE1_Lyso_108 1 0.000000e+00 3.905748e-06 ; 0.354249 -3.905748e-06 0.000000e+00 1.171057e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 823 841 + O_Lyso_105 OE2_Lyso_108 1 0.000000e+00 3.905748e-06 ; 0.354249 -3.905748e-06 0.000000e+00 1.171057e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 823 842 + O_Lyso_105 C_Lyso_108 1 0.000000e+00 8.864626e-07 ; 0.313068 -8.864626e-07 0.000000e+00 2.307485e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 843 + O_Lyso_105 O_Lyso_108 1 0.000000e+00 6.994932e-06 ; 0.371876 -6.994932e-06 0.000000e+00 1.376517e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 823 844 + O_Lyso_105 CA_Lyso_109 1 0.000000e+00 4.213486e-06 ; 0.356495 -4.213486e-06 0.000000e+00 1.583685e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 846 + O_Lyso_105 CB_Lyso_109 1 0.000000e+00 4.719603e-06 ; 0.359881 -4.719603e-06 0.000000e+00 3.514790e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 823 847 + O_Lyso_105 OG1_Lyso_109 1 0.000000e+00 3.805273e-07 ; 0.291764 -3.805273e-07 0.000000e+00 1.961080e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 823 848 + O_Lyso_105 CG2_Lyso_109 1 0.000000e+00 1.760736e-06 ; 0.331493 -1.760736e-06 0.000000e+00 4.402260e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 823 849 O_Lyso_105 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 851 O_Lyso_105 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 855 O_Lyso_105 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 862 @@ -47830,13 +53836,11 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_105 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1054 O_Lyso_105 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1060 O_Lyso_105 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1071 - O_Lyso_105 CD1_Lyso_138 1 0.000000e+00 1.000101e-06 ; 0.316230 -1.000101e-06 3.661500e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 823 1076 O_Lyso_105 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1085 O_Lyso_105 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1097 O_Lyso_105 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1102 O_Lyso_105 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1105 O_Lyso_105 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1111 - O_Lyso_105 NE2_Lyso_141 1 0.000000e+00 9.606193e-07 ; 0.315171 -9.606193e-07 4.986350e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 823 1112 O_Lyso_105 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1114 O_Lyso_105 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1121 O_Lyso_105 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 823 1128 @@ -47868,21 +53872,30 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- N_Lyso_106 CA_Lyso_107 1 0.000000e+00 2.665281e-06 ; 0.343146 -2.665281e-06 9.999959e-01 9.663593e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 833 N_Lyso_106 C_Lyso_107 1 0.000000e+00 1.060806e-05 ; 0.385008 -1.060806e-05 8.865355e-03 3.750221e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 824 834 N_Lyso_106 O_Lyso_107 1 0.000000e+00 2.838008e-07 ; 0.284720 -2.838008e-07 1.612342e-03 3.672536e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 824 835 - N_Lyso_106 CA_Lyso_110 1 0.000000e+00 4.036487e-06 ; 0.355222 -4.036487e-06 7.586825e-04 1.047250e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 853 + N_Lyso_106 N_Lyso_108 1 0.000000e+00 3.601411e-07 ; 0.290429 -3.601411e-07 0.000000e+00 1.208451e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 824 836 + N_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.343719e-06 ; 0.339489 -2.343719e-06 0.000000e+00 7.255557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 824 837 + N_Lyso_106 CB_Lyso_108 1 0.000000e+00 4.296524e-06 ; 0.357075 -4.296524e-06 0.000000e+00 4.347012e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 838 + N_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.477218e-06 ; 0.326678 -1.477218e-06 0.000000e+00 6.482442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 824 839 + N_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.870342e-06 ; 0.345272 -2.870342e-06 0.000000e+00 1.952622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 849 N_Lyso_106 CG1_Lyso_111 1 4.255326e-03 2.764161e-05 ; 0.431955 1.637730e-01 3.367254e-02 5.662750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 859 N_Lyso_106 CG2_Lyso_111 1 4.255326e-03 2.764161e-05 ; 0.431955 1.637730e-01 3.367254e-02 5.662750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 824 860 - N_Lyso_106 CD1_Lyso_138 1 0.000000e+00 1.688461e-06 ; 0.330337 -1.688461e-06 6.590525e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 824 1076 - N_Lyso_106 NE1_Lyso_138 1 0.000000e+00 1.651234e-06 ; 0.329724 -1.651234e-06 8.203750e-05 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 824 1078 CA_Lyso_106 CE_Lyso_106 1 0.000000e+00 9.138428e-06 ; 0.380253 -9.138428e-06 1.000000e+00 9.999994e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 829 CA_Lyso_106 C_Lyso_107 1 0.000000e+00 1.172997e-05 ; 0.388247 -1.172997e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 834 CA_Lyso_106 O_Lyso_107 1 0.000000e+00 2.994917e-06 ; 0.346496 -2.994917e-06 9.999912e-01 6.974259e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 835 - CA_Lyso_106 N_Lyso_108 1 0.000000e+00 9.801655e-06 ; 0.382480 -9.801655e-06 9.553525e-04 3.227884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 836 + CA_Lyso_106 N_Lyso_108 1 0.000000e+00 9.325871e-06 ; 0.380897 -9.325871e-06 9.553525e-04 3.227884e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 836 CA_Lyso_106 CA_Lyso_108 1 0.000000e+00 5.401799e-05 ; 0.440939 -5.401799e-05 4.453122e-03 3.235068e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 837 - CA_Lyso_106 CA_Lyso_109 1 0.000000e+00 3.683750e-05 ; 0.427095 -3.683750e-05 6.862725e-04 1.581013e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 846 + CA_Lyso_106 CB_Lyso_108 1 0.000000e+00 2.574899e-05 ; 0.414537 -2.574899e-05 0.000000e+00 1.539187e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 838 + CA_Lyso_106 CG_Lyso_108 1 0.000000e+00 2.732400e-05 ; 0.416593 -2.732400e-05 0.000000e+00 1.055568e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 839 + CA_Lyso_106 CD_Lyso_108 1 0.000000e+00 5.640280e-06 ; 0.365265 -5.640280e-06 0.000000e+00 1.340423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 840 + CA_Lyso_106 OE1_Lyso_108 1 0.000000e+00 3.855573e-06 ; 0.353868 -3.855573e-06 0.000000e+00 3.763282e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 825 841 + CA_Lyso_106 OE2_Lyso_108 1 0.000000e+00 3.855573e-06 ; 0.353868 -3.855573e-06 0.000000e+00 3.763282e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 825 842 + CA_Lyso_106 C_Lyso_108 1 0.000000e+00 7.401433e-06 ; 0.373631 -7.401433e-06 0.000000e+00 3.745456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 843 + CA_Lyso_106 O_Lyso_108 1 0.000000e+00 2.738729e-06 ; 0.343924 -2.738729e-06 0.000000e+00 4.469361e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 844 + CA_Lyso_106 N_Lyso_109 1 0.000000e+00 9.030894e-06 ; 0.379878 -9.030894e-06 0.000000e+00 5.066820e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 845 + CA_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.940529e-05 ; 0.419149 -2.940529e-05 6.862725e-04 1.581013e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 846 CA_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.743462e-05 ; 0.427667 -3.743462e-05 1.805915e-03 2.234611e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 847 - CA_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.858757e-06 ; 0.366424 -5.858757e-06 7.649350e-04 9.722622e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 825 848 - CA_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.394711e-05 ; 0.412038 -2.394711e-05 2.240800e-04 2.122446e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 849 - CA_Lyso_106 C_Lyso_109 1 0.000000e+00 1.790127e-05 ; 0.402168 -1.790127e-05 1.267425e-04 6.957000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 850 + CA_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.303618e-06 ; 0.363397 -5.303618e-06 7.649350e-04 9.722622e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 825 848 + CA_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.719488e-05 ; 0.400820 -1.719488e-05 2.240800e-04 2.122446e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 849 CA_Lyso_106 N_Lyso_110 1 9.427307e-03 8.550643e-05 ; 0.456669 2.598463e-01 2.138739e-01 4.358250e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 825 852 CA_Lyso_106 CA_Lyso_110 1 8.499882e-03 5.704671e-05 ; 0.434313 3.166177e-01 9.616286e-01 2.172912e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 853 CA_Lyso_106 C_Lyso_110 1 1.112979e-02 1.021211e-04 ; 0.457550 3.032481e-01 4.930207e-01 1.729625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 854 @@ -47892,21 +53905,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_106 CB_Lyso_111 1 3.099783e-02 8.438443e-04 ; 0.548473 2.846691e-01 3.448271e-01 9.877350e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 825 858 CA_Lyso_106 CG1_Lyso_111 1 1.276314e-02 1.280630e-04 ; 0.464420 3.180029e-01 7.008354e-01 1.541965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 859 CA_Lyso_106 CG2_Lyso_111 1 1.276314e-02 1.280630e-04 ; 0.464420 3.180029e-01 7.008354e-01 1.541965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 860 - CA_Lyso_106 CE1_Lyso_114 1 0.000000e+00 1.333128e-05 ; 0.392409 -1.333128e-05 1.252565e-03 1.039700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 878 - CA_Lyso_106 CE2_Lyso_114 1 0.000000e+00 1.333128e-05 ; 0.392409 -1.333128e-05 1.252565e-03 1.039700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 879 - CA_Lyso_106 CZ_Lyso_114 1 0.000000e+00 1.416163e-05 ; 0.394390 -1.416163e-05 8.261050e-04 1.575475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 880 - CA_Lyso_106 CB_Lyso_138 1 0.000000e+00 3.353153e-05 ; 0.423761 -3.353153e-05 1.012047e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 825 1074 - CA_Lyso_106 CG_Lyso_138 1 0.000000e+00 1.380142e-05 ; 0.393544 -1.380142e-05 9.895825e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 1075 + CA_Lyso_106 CB_Lyso_112 1 0.000000e+00 2.379955e-05 ; 0.411826 -2.379955e-05 0.000000e+00 1.465572e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 825 865 CA_Lyso_106 CD1_Lyso_138 1 4.707036e-03 4.656862e-05 ; 0.463331 1.189438e-01 1.421148e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 825 1076 - CA_Lyso_106 OE1_Lyso_141 1 0.000000e+00 5.881307e-06 ; 0.366541 -5.881307e-06 9.476500e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 825 1111 - CA_Lyso_106 NE2_Lyso_141 1 0.000000e+00 1.437291e-05 ; 0.394877 -1.437291e-05 7.406000e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 825 1112 CB_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.804897e-05 ; 0.402443 -1.804897e-05 1.000000e+00 9.999979e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 833 CB_Lyso_106 C_Lyso_107 1 0.000000e+00 5.032105e-06 ; 0.361809 -5.032105e-06 8.092674e-01 4.815046e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 834 CB_Lyso_106 O_Lyso_107 1 0.000000e+00 1.081886e-06 ; 0.318309 -1.081886e-06 8.466543e-01 2.968579e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 826 835 - CB_Lyso_106 N_Lyso_108 1 0.000000e+00 7.219525e-06 ; 0.372857 -7.219525e-06 2.362500e-06 1.466851e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 836 + CB_Lyso_106 N_Lyso_108 1 0.000000e+00 3.616040e-06 ; 0.351981 -3.616040e-06 2.362500e-06 1.466851e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 836 CB_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.522447e-05 ; 0.413827 -2.522447e-05 3.142952e-03 1.502754e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 837 - CB_Lyso_106 CA_Lyso_109 1 0.000000e+00 3.986576e-05 ; 0.429916 -3.986576e-05 1.579500e-05 1.987918e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 846 - CB_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.750719e-05 ; 0.416825 -2.750719e-05 3.952950e-04 2.084068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 847 + CB_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.331041e-05 ; 0.392358 -1.331041e-05 0.000000e+00 7.954980e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 838 + CB_Lyso_106 CG_Lyso_108 1 0.000000e+00 2.025136e-05 ; 0.406323 -2.025136e-05 0.000000e+00 5.786255e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 839 + CB_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.340798e-06 ; 0.357380 -4.340798e-06 0.000000e+00 1.901828e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 840 + CB_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.634123e-06 ; 0.329438 -1.634123e-06 0.000000e+00 7.131697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 826 841 + CB_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.634123e-06 ; 0.329438 -1.634123e-06 0.000000e+00 7.131697e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 826 842 + CB_Lyso_106 C_Lyso_108 1 0.000000e+00 4.042915e-06 ; 0.355269 -4.042915e-06 0.000000e+00 3.681594e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 843 + CB_Lyso_106 O_Lyso_108 1 0.000000e+00 3.169187e-06 ; 0.348133 -3.169187e-06 0.000000e+00 4.749663e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 826 844 + CB_Lyso_106 N_Lyso_109 1 0.000000e+00 4.387737e-06 ; 0.357701 -4.387737e-06 0.000000e+00 5.113197e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 845 + CB_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.791922e-05 ; 0.402201 -1.791922e-05 1.579500e-05 1.987918e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 846 + CB_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.121798e-05 ; 0.407905 -2.121798e-05 3.952950e-04 2.084068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 847 + CB_Lyso_106 OG1_Lyso_109 1 0.000000e+00 5.787734e-06 ; 0.366052 -5.787734e-06 0.000000e+00 9.167567e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 826 848 + CB_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.140928e-05 ; 0.387351 -1.140928e-05 0.000000e+00 1.906040e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 849 CB_Lyso_106 N_Lyso_110 1 5.677340e-03 2.960950e-05 ; 0.416435 2.721440e-01 2.709748e-01 4.082150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 852 CB_Lyso_106 CA_Lyso_110 1 2.429521e-03 4.628761e-06 ; 0.352093 3.187987e-01 9.867551e-01 2.138050e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 853 CB_Lyso_106 C_Lyso_110 1 2.889923e-03 6.350154e-06 ; 0.360565 3.287973e-01 8.060821e-01 2.531025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 854 @@ -47916,28 +53933,34 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CB_Lyso_106 CB_Lyso_111 1 1.231587e-02 1.243524e-04 ; 0.464906 3.049410e-01 5.093460e-01 1.331667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 858 CB_Lyso_106 CG1_Lyso_111 1 3.485044e-03 9.578430e-06 ; 0.374267 3.170021e-01 7.387010e-01 1.656880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 859 CB_Lyso_106 CG2_Lyso_111 1 3.485044e-03 9.578430e-06 ; 0.374267 3.170021e-01 7.387010e-01 1.656880e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 860 - CB_Lyso_106 C_Lyso_111 1 0.000000e+00 1.111009e-05 ; 0.386494 -1.111009e-05 1.037750e-05 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 861 + CB_Lyso_106 CB_Lyso_112 1 0.000000e+00 1.168222e-05 ; 0.388115 -1.168222e-05 0.000000e+00 1.580110e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 826 865 CB_Lyso_106 CE1_Lyso_114 1 3.666549e-03 1.745435e-05 ; 0.410148 1.925535e-01 5.858602e-02 2.045050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 878 CB_Lyso_106 CE2_Lyso_114 1 3.666549e-03 1.745435e-05 ; 0.410148 1.925535e-01 5.858602e-02 2.045050e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 879 CB_Lyso_106 CZ_Lyso_114 1 3.739826e-03 2.004657e-05 ; 0.418342 1.744226e-01 4.133084e-02 2.523325e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 880 - CB_Lyso_106 NH1_Lyso_137 1 0.000000e+00 3.812968e-06 ; 0.353540 -3.812968e-06 1.129342e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 1068 - CB_Lyso_106 NH2_Lyso_137 1 0.000000e+00 3.812968e-06 ; 0.353540 -3.812968e-06 1.129342e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 826 1069 - CB_Lyso_106 CA_Lyso_138 1 0.000000e+00 3.240936e-05 ; 0.422561 -3.240936e-05 1.274750e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 826 1073 CB_Lyso_106 CB_Lyso_138 1 7.854659e-03 9.866807e-05 ; 0.482142 1.563212e-01 2.917439e-02 6.750000e-07 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 826 1074 CB_Lyso_106 CG_Lyso_138 1 3.478921e-03 2.675300e-05 ; 0.444278 1.130985e-01 1.269961e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1075 CB_Lyso_106 CD1_Lyso_138 1 5.322183e-03 3.134750e-05 ; 0.424964 2.259003e-01 1.112940e-01 1.852500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1076 - CB_Lyso_106 CD2_Lyso_138 1 0.000000e+00 8.636105e-06 ; 0.378466 -8.636105e-06 1.336300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1077 CB_Lyso_106 NE1_Lyso_138 1 3.189142e-03 2.073209e-05 ; 0.432011 1.226436e-01 1.526014e-02 2.477000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 826 1078 - CB_Lyso_106 CE2_Lyso_138 1 0.000000e+00 7.534848e-06 ; 0.374188 -7.534848e-06 4.167925e-04 1.700000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 826 1079 - CB_Lyso_106 NE2_Lyso_141 1 0.000000e+00 9.965711e-06 ; 0.383009 -9.965711e-06 3.368000e-05 0.000000e+00 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 826 1112 CG_Lyso_106 O_Lyso_106 1 0.000000e+00 3.447306e-06 ; 0.350582 -3.447306e-06 9.996795e-01 9.679104e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 831 CG_Lyso_106 N_Lyso_107 1 0.000000e+00 1.052574e-05 ; 0.384758 -1.052574e-05 9.880641e-01 9.904645e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 832 CG_Lyso_106 CA_Lyso_107 1 0.000000e+00 1.923750e-05 ; 0.404587 -1.923750e-05 5.017995e-01 5.339956e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 833 CG_Lyso_106 C_Lyso_107 1 0.000000e+00 8.055989e-06 ; 0.376279 -8.055989e-06 4.541511e-01 1.947668e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 834 CG_Lyso_106 O_Lyso_107 1 0.000000e+00 2.954157e-06 ; 0.346101 -2.954157e-06 4.878881e-01 1.643021e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 835 + CG_Lyso_106 N_Lyso_108 1 0.000000e+00 4.278420e-06 ; 0.356950 -4.278420e-06 0.000000e+00 4.744379e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 836 CG_Lyso_106 CA_Lyso_108 1 0.000000e+00 2.542493e-05 ; 0.414100 -2.542493e-05 3.996995e-03 7.657272e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 837 - CG_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.940561e-05 ; 0.419150 -2.940561e-05 1.872850e-04 1.821448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 847 - CG_Lyso_106 C_Lyso_109 1 0.000000e+00 8.063343e-06 ; 0.376308 -8.063343e-06 2.414575e-04 8.684300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 850 + CG_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.757426e-05 ; 0.401550 -1.757426e-05 0.000000e+00 4.596448e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 838 + CG_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.827118e-05 ; 0.402854 -1.827118e-05 0.000000e+00 4.393130e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 839 + CG_Lyso_106 CD_Lyso_108 1 0.000000e+00 3.946156e-06 ; 0.354553 -3.946156e-06 0.000000e+00 1.602069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 840 + CG_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.835429e-06 ; 0.332643 -1.835429e-06 0.000000e+00 7.625895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 827 841 + CG_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.835429e-06 ; 0.332643 -1.835429e-06 0.000000e+00 7.625895e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 827 842 + CG_Lyso_106 C_Lyso_108 1 0.000000e+00 4.259195e-06 ; 0.356816 -4.259195e-06 0.000000e+00 2.237493e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 843 + CG_Lyso_106 O_Lyso_108 1 0.000000e+00 5.324603e-06 ; 0.363516 -5.324603e-06 0.000000e+00 2.924439e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 844 + CG_Lyso_106 N_Lyso_109 1 0.000000e+00 4.119730e-06 ; 0.355827 -4.119730e-06 0.000000e+00 3.173515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 845 + CG_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.694496e-05 ; 0.400332 -1.694496e-05 0.000000e+00 1.663449e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 846 + CG_Lyso_106 CB_Lyso_109 1 0.000000e+00 1.948402e-05 ; 0.405017 -1.948402e-05 1.872850e-04 1.821448e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 847 + CG_Lyso_106 OG1_Lyso_109 1 0.000000e+00 3.488812e-06 ; 0.350932 -3.488812e-06 0.000000e+00 7.821370e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 827 848 + CG_Lyso_106 CG2_Lyso_109 1 0.000000e+00 9.922628e-06 ; 0.382871 -9.922628e-06 0.000000e+00 1.804981e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 849 + CG_Lyso_106 O_Lyso_109 1 0.000000e+00 2.053142e-06 ; 0.335765 -2.053142e-06 0.000000e+00 1.627312e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 827 851 CG_Lyso_106 N_Lyso_110 1 5.768890e-03 3.091782e-05 ; 0.418330 2.691012e-01 2.555648e-01 4.609875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 852 CG_Lyso_106 CA_Lyso_110 1 2.526243e-03 5.303520e-06 ; 0.357834 3.008334e-01 9.160085e-01 2.804420e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 853 CG_Lyso_106 C_Lyso_110 1 2.787895e-03 5.900723e-06 ; 0.358320 3.292968e-01 8.138670e-01 3.655375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 854 @@ -47947,14 +53970,13 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CG_Lyso_106 CB_Lyso_111 1 1.053848e-02 8.881552e-05 ; 0.451113 3.126130e-01 6.751271e-01 1.647735e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 858 CG_Lyso_106 CG1_Lyso_111 1 2.189543e-03 3.850206e-06 ; 0.347420 3.112885e-01 8.020204e-01 2.007965e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 859 CG_Lyso_106 CG2_Lyso_111 1 2.189543e-03 3.850206e-06 ; 0.347420 3.112885e-01 8.020204e-01 2.007965e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 860 + CG_Lyso_106 CA_Lyso_112 1 0.000000e+00 3.188223e-05 ; 0.421984 -3.188223e-05 0.000000e+00 1.461350e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 864 + CG_Lyso_106 CB_Lyso_112 1 0.000000e+00 1.216041e-05 ; 0.389415 -1.216041e-05 0.000000e+00 2.073170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 827 865 CG_Lyso_106 CD1_Lyso_114 1 3.419843e-03 2.641026e-05 ; 0.444591 1.107082e-01 1.212871e-02 7.609750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 876 CG_Lyso_106 CD2_Lyso_114 1 3.419843e-03 2.641026e-05 ; 0.444591 1.107082e-01 1.212871e-02 7.609750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 877 CG_Lyso_106 CE1_Lyso_114 1 3.498725e-03 1.249974e-05 ; 0.390990 2.448265e-01 1.601910e-01 2.180550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 878 CG_Lyso_106 CE2_Lyso_114 1 3.498725e-03 1.249974e-05 ; 0.390990 2.448265e-01 1.601910e-01 2.180550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 879 CG_Lyso_106 CZ_Lyso_114 1 2.843512e-03 8.459226e-06 ; 0.379239 2.389568e-01 1.430820e-01 3.217250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 880 - CG_Lyso_106 CZ_Lyso_137 1 0.000000e+00 7.895624e-06 ; 0.375649 -7.895624e-06 2.871300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1067 - CG_Lyso_106 NH1_Lyso_137 1 0.000000e+00 4.270632e-06 ; 0.356895 -4.270632e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 1068 - CG_Lyso_106 NH2_Lyso_137 1 0.000000e+00 4.270632e-06 ; 0.356895 -4.270632e-06 5.001275e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 827 1069 CG_Lyso_106 CA_Lyso_138 1 1.544344e-02 2.907713e-04 ; 0.515784 2.050580e-01 7.452358e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 827 1073 CG_Lyso_106 CB_Lyso_138 1 8.577842e-03 6.367386e-05 ; 0.441669 2.888916e-01 3.740147e-01 1.106000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 827 1074 CG_Lyso_106 CG_Lyso_138 1 4.906361e-03 2.156225e-05 ; 0.404721 2.791032e-01 3.098041e-01 1.250000e-08 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1075 @@ -47962,14 +53984,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CG_Lyso_106 CD2_Lyso_138 1 6.435895e-03 5.201043e-05 ; 0.447968 1.990982e-01 6.644890e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1077 CG_Lyso_106 NE1_Lyso_138 1 3.803819e-03 1.299591e-05 ; 0.388089 2.783383e-01 3.052774e-01 1.495000e-06 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 827 1078 CG_Lyso_106 CE2_Lyso_138 1 6.882198e-03 5.513773e-05 ; 0.447322 2.147561e-01 8.981316e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1079 - CG_Lyso_106 CE3_Lyso_138 1 0.000000e+00 8.234920e-06 ; 0.376968 -8.234920e-06 2.022425e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1080 - CG_Lyso_106 CZ2_Lyso_138 1 0.000000e+00 7.791290e-06 ; 0.375233 -7.791290e-06 3.198025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1081 - CG_Lyso_106 CD_Lyso_141 1 0.000000e+00 8.192803e-06 ; 0.376807 -8.192803e-06 2.112350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 827 1110 SD_Lyso_106 C_Lyso_106 1 0.000000e+00 3.646345e-05 ; 0.426732 -3.646345e-05 5.968264e-01 5.720192e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 830 SD_Lyso_106 O_Lyso_106 1 0.000000e+00 9.965192e-06 ; 0.383007 -9.965192e-06 3.562333e-02 7.626417e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 831 SD_Lyso_106 N_Lyso_107 1 0.000000e+00 3.086388e-06 ; 0.347366 -3.086388e-06 2.617620e-03 1.218352e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 832 - SD_Lyso_106 CA_Lyso_107 1 0.000000e+00 9.343958e-06 ; 0.380958 -9.343958e-06 4.614000e-05 4.848549e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 833 + SD_Lyso_106 CA_Lyso_107 1 0.000000e+00 5.932824e-06 ; 0.366808 -5.932824e-06 4.614000e-05 4.848549e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 833 + SD_Lyso_106 C_Lyso_107 1 0.000000e+00 1.550325e-06 ; 0.327996 -1.550325e-06 0.000000e+00 1.156454e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 834 SD_Lyso_106 O_Lyso_107 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 8.012440e-03 2.938113e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 835 + SD_Lyso_106 N_Lyso_108 1 0.000000e+00 1.841870e-06 ; 0.332740 -1.841870e-06 0.000000e+00 5.087432e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 836 + SD_Lyso_106 CA_Lyso_108 1 0.000000e+00 7.308494e-06 ; 0.373238 -7.308494e-06 0.000000e+00 1.722822e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 837 + SD_Lyso_106 CB_Lyso_108 1 0.000000e+00 5.351923e-06 ; 0.363671 -5.351923e-06 0.000000e+00 1.716191e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 838 + SD_Lyso_106 CG_Lyso_108 1 0.000000e+00 6.546085e-06 ; 0.369827 -6.546085e-06 0.000000e+00 1.770486e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 839 + SD_Lyso_106 CD_Lyso_108 1 0.000000e+00 1.762820e-06 ; 0.331526 -1.762820e-06 0.000000e+00 1.025959e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 840 + SD_Lyso_106 OE1_Lyso_108 1 0.000000e+00 1.182793e-06 ; 0.320683 -1.182793e-06 0.000000e+00 6.627710e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 828 841 + SD_Lyso_106 OE2_Lyso_108 1 0.000000e+00 1.182793e-06 ; 0.320683 -1.182793e-06 0.000000e+00 6.627710e-03 0.005541 0.001441 6.853729e-07 0.444319 True md_ensemble 828 842 + SD_Lyso_106 C_Lyso_108 1 0.000000e+00 3.206725e-06 ; 0.348475 -3.206725e-06 0.000000e+00 5.519487e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 843 + SD_Lyso_106 O_Lyso_108 1 0.000000e+00 1.541650e-06 ; 0.327843 -1.541650e-06 0.000000e+00 1.249707e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 844 + SD_Lyso_106 CA_Lyso_109 1 0.000000e+00 8.892040e-06 ; 0.379388 -8.892040e-06 0.000000e+00 9.814335e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 846 + SD_Lyso_106 CB_Lyso_109 1 0.000000e+00 9.025463e-06 ; 0.379859 -9.025463e-06 0.000000e+00 1.178322e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 847 + SD_Lyso_106 OG1_Lyso_109 1 0.000000e+00 1.402207e-06 ; 0.325263 -1.402207e-06 0.000000e+00 5.307100e-03 0.005541 0.001441 1.169207e-06 0.464543 True md_ensemble 828 848 + SD_Lyso_106 CG2_Lyso_109 1 0.000000e+00 9.476092e-06 ; 0.381404 -9.476092e-06 0.000000e+00 1.271556e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 849 SD_Lyso_106 N_Lyso_110 1 2.047960e-03 9.542639e-06 ; 0.408687 1.098790e-01 1.193672e-02 9.297400e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 852 SD_Lyso_106 CA_Lyso_110 1 1.896503e-03 3.239751e-06 ; 0.345748 2.775464e-01 6.519892e-01 3.124587e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 853 SD_Lyso_106 C_Lyso_110 1 1.573980e-03 1.950516e-06 ; 0.327737 3.175329e-01 6.489979e-01 4.835225e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 854 @@ -47979,16 +54012,12 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- SD_Lyso_106 CB_Lyso_111 1 7.557867e-03 4.931388e-05 ; 0.432277 2.895805e-01 5.352965e-01 2.035065e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 858 SD_Lyso_106 CG1_Lyso_111 1 2.342970e-03 4.807983e-06 ; 0.356478 2.854372e-01 5.983784e-01 2.463687e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 859 SD_Lyso_106 CG2_Lyso_111 1 2.342970e-03 4.807983e-06 ; 0.356478 2.854372e-01 5.983784e-01 2.463687e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 860 - SD_Lyso_106 C_Lyso_111 1 0.000000e+00 2.798702e-06 ; 0.344545 -2.798702e-06 1.025915e-03 2.972425e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 861 - SD_Lyso_106 CB_Lyso_114 1 0.000000e+00 6.957695e-06 ; 0.371711 -6.957695e-06 8.944600e-04 1.259675e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 874 + SD_Lyso_106 CB_Lyso_112 1 0.000000e+00 5.124126e-06 ; 0.362356 -5.124126e-06 0.000000e+00 2.118975e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 828 865 SD_Lyso_106 CD1_Lyso_114 1 2.789807e-03 7.747352e-06 ; 0.374912 2.511510e-01 1.809220e-01 1.890475e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 876 SD_Lyso_106 CD2_Lyso_114 1 2.789807e-03 7.747352e-06 ; 0.374912 2.511510e-01 1.809220e-01 1.890475e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 877 SD_Lyso_106 CE1_Lyso_114 1 1.630871e-03 2.299516e-06 ; 0.334865 2.891631e-01 3.759736e-01 4.384850e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 878 SD_Lyso_106 CE2_Lyso_114 1 1.630871e-03 2.299516e-06 ; 0.334865 2.891631e-01 3.759736e-01 4.384850e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 879 SD_Lyso_106 CZ_Lyso_114 1 2.470263e-03 4.717612e-06 ; 0.352233 3.233732e-01 7.261903e-01 5.668700e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 880 - SD_Lyso_106 NH1_Lyso_137 1 0.000000e+00 1.546571e-06 ; 0.327930 -1.546571e-06 1.426075e-03 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1068 - SD_Lyso_106 NH2_Lyso_137 1 0.000000e+00 1.546571e-06 ; 0.327930 -1.546571e-06 1.426075e-03 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1069 - SD_Lyso_106 N_Lyso_138 1 0.000000e+00 2.349051e-06 ; 0.339553 -2.349051e-06 4.758750e-05 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 828 1072 SD_Lyso_106 CA_Lyso_138 1 1.133424e-02 1.133793e-04 ; 0.464184 2.832637e-01 3.356265e-01 2.373250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 828 1073 SD_Lyso_106 CB_Lyso_138 1 3.325130e-03 8.417028e-06 ; 0.369169 3.283965e-01 7.998887e-01 2.497000e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 1074 SD_Lyso_106 CG_Lyso_138 1 2.435960e-03 4.685170e-06 ; 0.352649 3.166322e-01 6.378458e-01 2.499750e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1075 @@ -47997,16 +54026,31 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- SD_Lyso_106 NE1_Lyso_138 1 2.778077e-03 6.596726e-06 ; 0.365256 2.924827e-01 4.007735e-01 1.489750e-05 0.005541 0.001441 2.025676e-06 0.486313 True md_ensemble 828 1078 SD_Lyso_106 CE2_Lyso_138 1 4.092330e-03 1.727695e-05 ; 0.402022 2.423339e-01 1.526889e-01 3.812500e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1079 SD_Lyso_106 CE3_Lyso_138 1 2.908641e-03 1.402490e-05 ; 0.411025 1.508067e-01 2.623715e-02 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1080 - SD_Lyso_106 CZ3_Lyso_138 1 0.000000e+00 3.100127e-06 ; 0.347495 -3.100127e-06 4.888800e-04 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1082 - SD_Lyso_106 CG_Lyso_141 1 0.000000e+00 1.180812e-05 ; 0.388462 -1.180812e-05 6.705000e-06 0.000000e+00 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 828 1109 SD_Lyso_106 CD_Lyso_141 1 1.166855e-03 4.461013e-06 ; 0.395430 7.630273e-02 6.255892e-03 0.000000e+00 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 828 1110 SD_Lyso_106 OE1_Lyso_141 1 3.609049e-04 3.214758e-07 ; 0.310189 1.012925e-01 1.011878e-02 0.000000e+00 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 828 1111 SD_Lyso_106 NE2_Lyso_141 1 4.845294e-04 5.795771e-07 ; 0.325811 1.012673e-01 1.011387e-02 0.000000e+00 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 828 1112 CE_Lyso_106 C_Lyso_106 1 0.000000e+00 9.566598e-06 ; 0.381707 -9.566598e-06 1.230733e-01 2.594937e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 830 CE_Lyso_106 O_Lyso_106 1 0.000000e+00 6.284916e-06 ; 0.368574 -6.284916e-06 5.730304e-02 6.233050e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 831 - CE_Lyso_106 N_Lyso_107 1 0.000000e+00 4.865374e-06 ; 0.360794 -4.865374e-06 1.716750e-05 6.305751e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 832 - CE_Lyso_106 O_Lyso_107 1 0.000000e+00 3.317363e-06 ; 0.349462 -3.317363e-06 5.000500e-04 4.308389e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 835 - CE_Lyso_106 C_Lyso_109 1 0.000000e+00 8.618890e-06 ; 0.378403 -8.618890e-06 1.389250e-05 3.041870e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 850 + CE_Lyso_106 N_Lyso_107 1 0.000000e+00 3.008109e-06 ; 0.346623 -3.008109e-06 1.716750e-05 6.305751e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 832 + CE_Lyso_106 CA_Lyso_107 1 0.000000e+00 8.148764e-06 ; 0.376638 -8.148764e-06 0.000000e+00 3.946384e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 833 + CE_Lyso_106 C_Lyso_107 1 0.000000e+00 2.757259e-06 ; 0.344117 -2.757259e-06 0.000000e+00 1.879265e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 834 + CE_Lyso_106 O_Lyso_107 1 0.000000e+00 3.074080e-06 ; 0.347251 -3.074080e-06 5.000500e-04 4.308389e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 835 + CE_Lyso_106 N_Lyso_108 1 0.000000e+00 1.104362e-06 ; 0.318855 -1.104362e-06 0.000000e+00 5.765912e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 836 + CE_Lyso_106 CA_Lyso_108 1 0.000000e+00 1.699334e-05 ; 0.400427 -1.699334e-05 0.000000e+00 3.105552e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 837 + CE_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.838606e-05 ; 0.403064 -1.838606e-05 0.000000e+00 2.699621e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 838 + CE_Lyso_106 CG_Lyso_108 1 0.000000e+00 1.169877e-05 ; 0.388161 -1.169877e-05 0.000000e+00 2.652554e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 839 + CE_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.320282e-06 ; 0.357239 -4.320282e-06 0.000000e+00 1.694290e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 840 + CE_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.522956e-06 ; 0.341580 -2.522956e-06 0.000000e+00 1.060645e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 829 841 + CE_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.522956e-06 ; 0.341580 -2.522956e-06 0.000000e+00 1.060645e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 829 842 + CE_Lyso_106 C_Lyso_108 1 0.000000e+00 2.439379e-06 ; 0.340622 -2.439379e-06 0.000000e+00 1.069210e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 843 + CE_Lyso_106 O_Lyso_108 1 0.000000e+00 4.253581e-06 ; 0.356776 -4.253581e-06 0.000000e+00 1.796466e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 844 + CE_Lyso_106 N_Lyso_109 1 0.000000e+00 2.957612e-06 ; 0.346135 -2.957612e-06 0.000000e+00 2.404475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 845 + CE_Lyso_106 CA_Lyso_109 1 0.000000e+00 2.120429e-05 ; 0.407883 -2.120429e-05 0.000000e+00 1.854866e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 846 + CE_Lyso_106 CB_Lyso_109 1 0.000000e+00 2.151272e-05 ; 0.408374 -2.151272e-05 0.000000e+00 2.289093e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 847 + CE_Lyso_106 OG1_Lyso_109 1 0.000000e+00 4.412356e-06 ; 0.357868 -4.412356e-06 0.000000e+00 8.788310e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 829 848 + CE_Lyso_106 CG2_Lyso_109 1 0.000000e+00 1.638034e-05 ; 0.399203 -1.638034e-05 0.000000e+00 2.197559e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 849 + CE_Lyso_106 C_Lyso_109 1 0.000000e+00 5.265882e-06 ; 0.363181 -5.265882e-06 1.389250e-05 3.041870e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 850 + CE_Lyso_106 O_Lyso_109 1 0.000000e+00 1.628487e-06 ; 0.329343 -1.628487e-06 0.000000e+00 2.476442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 851 CE_Lyso_106 CA_Lyso_110 1 1.808982e-03 4.476095e-06 ; 0.367771 1.827719e-01 2.601374e-01 7.722952e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 853 CE_Lyso_106 C_Lyso_110 1 1.682203e-03 2.926627e-06 ; 0.346802 2.417293e-01 2.180861e-01 2.082105e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 854 CE_Lyso_106 O_Lyso_110 1 8.834000e-04 9.035589e-07 ; 0.317419 2.159227e-01 1.346421e-01 2.112132e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 855 @@ -48015,21 +54059,15 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CE_Lyso_106 CB_Lyso_111 1 9.624834e-03 1.049490e-04 ; 0.470902 2.206725e-01 3.017701e-01 4.320385e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 858 CE_Lyso_106 CG1_Lyso_111 1 1.873690e-03 6.778781e-06 ; 0.391810 1.294743e-01 3.849784e-02 3.187300e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 859 CE_Lyso_106 CG2_Lyso_111 1 1.873690e-03 6.778781e-06 ; 0.391810 1.294743e-01 3.849784e-02 3.187300e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 860 - CE_Lyso_106 C_Lyso_111 1 0.000000e+00 5.680184e-06 ; 0.365480 -5.680184e-06 3.846250e-04 6.848250e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 861 + CE_Lyso_106 CA_Lyso_112 1 0.000000e+00 2.714103e-05 ; 0.416360 -2.714103e-05 0.000000e+00 3.681075e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 864 + CE_Lyso_106 CB_Lyso_112 1 0.000000e+00 9.952639e-06 ; 0.382967 -9.952639e-06 0.000000e+00 4.047885e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 829 865 + CE_Lyso_106 CA_Lyso_113 1 0.000000e+00 1.175997e-05 ; 0.388330 -1.175997e-05 0.000000e+00 1.651445e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 869 CE_Lyso_106 CG_Lyso_114 1 2.551021e-03 1.899836e-05 ; 0.441910 8.563518e-02 7.486525e-03 1.963925e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 875 CE_Lyso_106 CD1_Lyso_114 1 4.068293e-03 1.618351e-05 ; 0.398055 2.556769e-01 1.973851e-01 4.830850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 876 CE_Lyso_106 CD2_Lyso_114 1 4.068293e-03 1.618351e-05 ; 0.398055 2.556769e-01 1.973851e-01 4.830850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 877 CE_Lyso_106 CE1_Lyso_114 1 2.062577e-03 3.430256e-06 ; 0.344207 3.100517e-01 5.619823e-01 7.702225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 878 CE_Lyso_106 CE2_Lyso_114 1 2.062577e-03 3.430256e-06 ; 0.344207 3.100517e-01 5.619823e-01 7.702225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 879 CE_Lyso_106 CZ_Lyso_114 1 2.647316e-03 5.383997e-06 ; 0.355945 3.254220e-01 7.553910e-01 9.047575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 880 - CE_Lyso_106 CG_Lyso_133 1 0.000000e+00 2.441594e-05 ; 0.412705 -2.441594e-05 1.195285e-03 2.549500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1036 - CE_Lyso_106 OG_Lyso_136 1 0.000000e+00 2.193251e-06 ; 0.337617 -2.193251e-06 9.988250e-04 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 829 1058 - CE_Lyso_106 CA_Lyso_137 1 0.000000e+00 3.294048e-05 ; 0.423134 -3.294048e-05 1.140525e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1062 - CE_Lyso_106 CB_Lyso_137 1 0.000000e+00 1.358341e-05 ; 0.393022 -1.358341e-05 4.463150e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1063 - CE_Lyso_106 CG_Lyso_137 1 0.000000e+00 1.418348e-05 ; 0.394441 -1.418348e-05 3.174200e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1064 - CE_Lyso_106 NE_Lyso_137 1 0.000000e+00 3.601514e-06 ; 0.351863 -3.601514e-06 1.858775e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 1066 - CE_Lyso_106 CZ_Lyso_137 1 0.000000e+00 4.761689e-06 ; 0.360147 -4.761689e-06 1.371647e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1067 - CE_Lyso_106 C_Lyso_137 1 0.000000e+00 7.031322e-06 ; 0.372037 -7.031322e-06 5.925500e-05 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1070 CE_Lyso_106 N_Lyso_138 1 2.845404e-03 1.775230e-05 ; 0.429060 1.140180e-01 1.292632e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 829 1072 CE_Lyso_106 CA_Lyso_138 1 1.314500e-02 1.332530e-04 ; 0.465214 3.241786e-01 7.375328e-01 2.476500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1073 CE_Lyso_106 CB_Lyso_138 1 2.217556e-03 3.622002e-06 ; 0.343172 3.394224e-01 9.889462e-01 2.499000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 829 1074 @@ -48042,22 +54080,25 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CE_Lyso_106 CZ2_Lyso_138 1 3.843007e-03 1.190100e-05 ; 0.381785 3.102409e-01 5.640324e-01 7.496500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1081 CE_Lyso_106 CZ3_Lyso_138 1 4.012804e-03 1.636151e-05 ; 0.399695 2.460439e-01 1.639878e-01 2.826750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1082 CE_Lyso_106 CH2_Lyso_138 1 4.621177e-03 2.155473e-05 ; 0.408757 2.476867e-01 1.692545e-01 5.476250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1083 - CE_Lyso_106 CA_Lyso_141 1 0.000000e+00 4.317790e-05 ; 0.432785 -4.317790e-05 6.787500e-06 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 829 1107 CE_Lyso_106 CD_Lyso_141 1 1.354760e-03 3.791040e-06 ; 0.375390 1.210337e-01 1.479465e-02 2.150000e-07 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 829 1110 CE_Lyso_106 OE1_Lyso_141 1 4.447773e-04 3.977716e-07 ; 0.310395 1.243344e-01 1.576481e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 829 1111 CE_Lyso_106 NE2_Lyso_141 1 9.960913e-04 1.881920e-06 ; 0.351601 1.318066e-01 1.820260e-02 2.499750e-05 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 829 1112 C_Lyso_106 O_Lyso_107 1 0.000000e+00 6.295112e-07 ; 0.304264 -6.295112e-07 9.999641e-01 8.849494e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 835 C_Lyso_106 N_Lyso_108 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.367448e-01 9.342428e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 836 C_Lyso_106 CA_Lyso_108 1 0.000000e+00 1.002515e-04 ; 0.464256 -1.002515e-04 3.038176e-01 6.447426e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 837 - C_Lyso_106 N_Lyso_109 1 0.000000e+00 1.087089e-06 ; 0.318436 -1.087089e-06 9.458500e-05 6.069115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 845 + C_Lyso_106 CB_Lyso_108 1 0.000000e+00 5.034120e-06 ; 0.361821 -5.034120e-06 0.000000e+00 1.412465e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 838 + C_Lyso_106 CG_Lyso_108 1 0.000000e+00 5.234283e-06 ; 0.362998 -5.234283e-06 0.000000e+00 9.512532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 839 + C_Lyso_106 CD_Lyso_108 1 0.000000e+00 2.891693e-06 ; 0.345485 -2.891693e-06 0.000000e+00 3.013980e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 840 + C_Lyso_106 C_Lyso_108 1 0.000000e+00 1.559099e-06 ; 0.328150 -1.559099e-06 0.000000e+00 4.693420e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 843 + C_Lyso_106 O_Lyso_108 1 0.000000e+00 5.128168e-07 ; 0.299109 -5.128168e-07 0.000000e+00 3.706635e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 844 + C_Lyso_106 N_Lyso_109 1 0.000000e+00 4.592764e-07 ; 0.296374 -4.592764e-07 9.458500e-05 6.069115e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 845 C_Lyso_106 CA_Lyso_109 1 0.000000e+00 1.871707e-05 ; 0.403664 -1.871707e-05 1.452580e-02 7.859752e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 846 C_Lyso_106 CB_Lyso_109 1 0.000000e+00 3.363124e-05 ; 0.423866 -3.363124e-05 1.133538e-02 1.381266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 847 C_Lyso_106 OG1_Lyso_109 1 0.000000e+00 3.615916e-06 ; 0.351980 -3.615916e-06 9.664157e-03 7.492815e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 830 848 - C_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.633465e-06 ; 0.352122 -3.633465e-06 5.028800e-04 1.527380e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 830 849 + C_Lyso_106 CG2_Lyso_109 1 0.000000e+00 2.873052e-06 ; 0.345299 -2.873052e-06 5.028800e-04 1.527380e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 830 849 C_Lyso_106 N_Lyso_110 1 3.651789e-03 1.095275e-05 ; 0.379754 3.043885e-01 5.039595e-01 3.871900e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 852 C_Lyso_106 CA_Lyso_110 1 3.550153e-03 9.511252e-06 ; 0.372676 3.312809e-01 9.443950e-01 1.609342e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 830 853 C_Lyso_106 C_Lyso_110 1 5.724810e-03 2.954989e-05 ; 0.415718 2.772722e-01 2.990787e-01 1.517125e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 830 854 - C_Lyso_106 O_Lyso_110 1 0.000000e+00 1.318491e-06 ; 0.323598 -1.318491e-06 2.949000e-05 1.320150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 830 855 C_Lyso_106 N_Lyso_111 1 4.138831e-03 1.814739e-05 ; 0.404566 2.359833e-01 1.351250e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 830 856 C_Lyso_106 CA_Lyso_111 1 9.566025e-03 1.335332e-04 ; 0.490693 1.713222e-01 3.893716e-02 5.079500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 857 C_Lyso_106 CB_Lyso_111 1 9.437605e-03 1.314367e-04 ; 0.490504 1.694131e-01 3.753275e-02 2.385500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 830 858 @@ -48068,15 +54109,18 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O_Lyso_107 1 0.000000e+00 1.476388e-06 ; 0.326663 -1.476388e-06 1.000000e+00 9.658793e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 835 O_Lyso_106 N_Lyso_108 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.958872e-02 4.573420e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 836 O_Lyso_106 CA_Lyso_108 1 0.000000e+00 6.287124e-05 ; 0.446551 -6.287124e-05 1.253473e-02 2.729666e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 837 - O_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 841 - O_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 842 - O_Lyso_106 C_Lyso_108 1 0.000000e+00 7.373859e-07 ; 0.308301 -7.373859e-07 1.173475e-04 2.313627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 843 - O_Lyso_106 O_Lyso_108 1 0.000000e+00 6.589060e-06 ; 0.370029 -6.589060e-06 9.721000e-05 1.277148e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 844 + O_Lyso_106 CB_Lyso_108 1 0.000000e+00 1.477839e-06 ; 0.326690 -1.477839e-06 0.000000e+00 5.123756e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 831 838 + O_Lyso_106 CG_Lyso_108 1 0.000000e+00 3.328641e-06 ; 0.349560 -3.328641e-06 0.000000e+00 6.486508e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 831 839 + O_Lyso_106 CD_Lyso_108 1 0.000000e+00 4.303919e-07 ; 0.294774 -4.303919e-07 0.000000e+00 6.167847e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 840 + O_Lyso_106 OE1_Lyso_108 1 0.000000e+00 2.512580e-06 ; 0.341463 -2.512580e-06 0.000000e+00 1.583846e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 831 841 + O_Lyso_106 OE2_Lyso_108 1 0.000000e+00 2.512580e-06 ; 0.341463 -2.512580e-06 0.000000e+00 1.583846e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 831 842 + O_Lyso_106 C_Lyso_108 1 0.000000e+00 4.204017e-07 ; 0.294197 -4.204017e-07 1.173475e-04 2.313627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 843 + O_Lyso_106 O_Lyso_108 1 0.000000e+00 5.352770e-06 ; 0.363676 -5.352770e-06 9.721000e-05 1.277148e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 844 O_Lyso_106 N_Lyso_109 1 0.000000e+00 1.896069e-06 ; 0.333545 -1.896069e-06 5.979592e-03 7.489592e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 845 O_Lyso_106 CA_Lyso_109 1 2.119898e-03 1.251364e-05 ; 0.425120 8.978134e-02 7.504845e-02 1.333649e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 846 O_Lyso_106 CB_Lyso_109 1 0.000000e+00 1.532162e-05 ; 0.396986 -1.532162e-05 4.998306e-02 2.125964e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 847 O_Lyso_106 OG1_Lyso_109 1 0.000000e+00 1.718400e-06 ; 0.330821 -1.718400e-06 4.545003e-02 1.365711e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 831 848 - O_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.284560e-06 ; 0.349172 -3.284560e-06 1.111685e-03 2.016824e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 831 849 + O_Lyso_106 CG2_Lyso_109 1 0.000000e+00 3.224934e-06 ; 0.348640 -3.224934e-06 1.111685e-03 2.016824e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 831 849 O_Lyso_106 C_Lyso_109 1 2.323216e-03 6.985360e-06 ; 0.379912 1.931658e-01 5.928035e-02 1.141397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 831 850 O_Lyso_106 O_Lyso_109 1 0.000000e+00 9.827568e-06 ; 0.382564 -9.827568e-06 2.361577e-03 1.352848e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 851 O_Lyso_106 N_Lyso_110 1 8.095458e-04 5.068465e-07 ; 0.292487 3.232559e-01 7.245529e-01 1.306147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 852 @@ -48085,7 +54129,6 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O_Lyso_110 1 4.177049e-03 2.365551e-05 ; 0.422192 1.843940e-01 7.054492e-02 2.029972e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 831 855 O_Lyso_106 N_Lyso_111 1 1.647703e-03 3.478874e-06 ; 0.358173 1.951009e-01 6.152938e-02 7.353000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 831 856 O_Lyso_106 CA_Lyso_111 1 2.430926e-03 1.971243e-05 ; 0.448224 7.494512e-02 6.094580e-03 1.305875e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 857 - O_Lyso_106 CB_Lyso_111 1 0.000000e+00 6.273896e-06 ; 0.368520 -6.273896e-06 5.106000e-05 5.137375e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 831 858 O_Lyso_106 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 862 O_Lyso_106 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 867 O_Lyso_106 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 831 871 @@ -48153,12 +54196,17 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_106 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 1283 O_Lyso_106 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 831 1284 N_Lyso_107 CA_Lyso_108 1 0.000000e+00 3.121646e-05 ; 0.421242 -3.121646e-05 9.999895e-01 9.998687e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 837 - N_Lyso_107 OG1_Lyso_109 1 0.000000e+00 1.265942e-06 ; 0.322504 -1.265942e-06 8.550000e-06 3.295022e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 832 848 + N_Lyso_107 CB_Lyso_108 1 0.000000e+00 3.174681e-06 ; 0.348184 -3.174681e-06 0.000000e+00 2.415308e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 838 + N_Lyso_107 CG_Lyso_108 1 0.000000e+00 2.922252e-06 ; 0.345788 -2.922252e-06 0.000000e+00 1.160528e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 839 + N_Lyso_107 C_Lyso_108 1 0.000000e+00 9.220495e-07 ; 0.314096 -9.220495e-07 0.000000e+00 5.567523e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 832 843 + N_Lyso_107 O_Lyso_108 1 0.000000e+00 2.221313e-07 ; 0.278966 -2.221313e-07 0.000000e+00 1.827225e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 832 844 + N_Lyso_107 N_Lyso_109 1 0.000000e+00 2.880165e-07 ; 0.285070 -2.880165e-07 0.000000e+00 7.354540e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 845 + N_Lyso_107 CA_Lyso_109 1 0.000000e+00 8.507700e-06 ; 0.377994 -8.507700e-06 0.000000e+00 3.224675e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 846 + N_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.192557e-06 ; 0.337608 -2.192557e-06 0.000000e+00 6.005730e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 847 + N_Lyso_107 OG1_Lyso_109 1 0.000000e+00 7.465594e-07 ; 0.308619 -7.465594e-07 8.550000e-06 3.295022e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 832 848 + N_Lyso_107 CG2_Lyso_109 1 0.000000e+00 1.181755e-06 ; 0.320659 -1.181755e-06 0.000000e+00 7.867125e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 849 N_Lyso_107 N_Lyso_110 1 2.012981e-03 6.869861e-06 ; 0.388018 1.474590e-01 2.460028e-02 3.984800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 852 N_Lyso_107 CA_Lyso_110 1 6.671900e-03 3.778390e-05 ; 0.422192 2.945319e-01 4.168925e-01 1.221335e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 832 853 - N_Lyso_107 C_Lyso_110 1 0.000000e+00 1.575454e-06 ; 0.328436 -1.575454e-06 1.076035e-03 1.104925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 832 854 - N_Lyso_107 N_Lyso_111 1 0.000000e+00 9.832255e-07 ; 0.315782 -9.832255e-07 6.430775e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 832 856 - N_Lyso_107 CA_Lyso_111 1 0.000000e+00 1.055633e-05 ; 0.384851 -1.055633e-05 1.097325e-04 7.921000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 857 N_Lyso_107 CB_Lyso_111 1 4.901531e-03 5.267433e-05 ; 0.469762 1.140262e-01 1.292835e-02 2.587950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 832 858 N_Lyso_107 CG1_Lyso_111 1 5.448141e-03 2.992784e-05 ; 0.420053 2.479484e-01 1.701091e-01 6.379050e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 859 N_Lyso_107 CG2_Lyso_111 1 5.448141e-03 2.992784e-05 ; 0.420053 2.479484e-01 1.701091e-01 6.379050e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 832 860 @@ -48173,16 +54221,19 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_107 CA_Lyso_109 1 4.489261e-03 6.796208e-05 ; 0.497373 7.413497e-02 9.838381e-01 2.362543e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 846 CA_Lyso_107 CB_Lyso_109 1 0.000000e+00 4.985773e-05 ; 0.438004 -4.985773e-05 3.393218e-01 1.279435e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 847 CA_Lyso_107 OG1_Lyso_109 1 0.000000e+00 4.524208e-06 ; 0.358615 -4.524208e-06 6.897847e-02 3.944045e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 833 848 - CA_Lyso_107 CG2_Lyso_109 1 0.000000e+00 1.043376e-05 ; 0.384477 -1.043376e-05 9.522225e-04 7.276210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 849 + CA_Lyso_107 CG2_Lyso_109 1 0.000000e+00 9.704428e-06 ; 0.382162 -9.704428e-06 9.522225e-04 7.276210e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 849 CA_Lyso_107 C_Lyso_109 1 5.154466e-03 5.205624e-05 ; 0.464924 1.275953e-01 8.885647e-02 7.627440e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 833 850 + CA_Lyso_107 O_Lyso_109 1 0.000000e+00 1.255239e-06 ; 0.322275 -1.255239e-06 0.000000e+00 1.435263e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 833 851 CA_Lyso_107 N_Lyso_110 1 3.891718e-03 1.680557e-05 ; 0.403539 2.253043e-01 9.134686e-01 1.196277e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 833 852 CA_Lyso_107 CA_Lyso_110 1 6.794014e-03 5.257072e-05 ; 0.444737 2.195073e-01 9.458479e-01 1.384857e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 833 853 CA_Lyso_107 C_Lyso_110 1 6.137527e-03 6.017181e-05 ; 0.462629 1.565070e-01 4.134306e-02 2.034595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 833 854 + CA_Lyso_107 O_Lyso_110 1 0.000000e+00 2.063024e-06 ; 0.335899 -2.063024e-06 0.000000e+00 1.680357e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 833 855 CA_Lyso_107 N_Lyso_111 1 6.792438e-03 5.119757e-05 ; 0.442796 2.252901e-01 1.099948e-01 3.718950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 833 856 CA_Lyso_107 CA_Lyso_111 1 2.014705e-02 4.744257e-04 ; 0.535377 2.138922e-01 8.833248e-02 1.327835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 857 CA_Lyso_107 CB_Lyso_111 1 2.162765e-02 4.401455e-04 ; 0.522514 2.656821e-01 3.915243e-01 2.357550e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 833 858 CA_Lyso_107 CG1_Lyso_111 1 1.164384e-02 1.318129e-04 ; 0.473853 2.571429e-01 4.838494e-01 3.433795e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 859 CA_Lyso_107 CG2_Lyso_111 1 1.164384e-02 1.318129e-04 ; 0.473853 2.571429e-01 4.838494e-01 3.433795e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 860 + CA_Lyso_107 CB_Lyso_112 1 0.000000e+00 1.249459e-05 ; 0.390295 -1.249459e-05 0.000000e+00 2.506455e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 833 865 C_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.301876e-05 ; 0.432651 -4.301876e-05 9.998962e-01 9.996043e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 834 839 C_Lyso_107 CD_Lyso_108 1 0.000000e+00 4.219941e-06 ; 0.356540 -4.219941e-06 2.624997e-01 1.754042e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 840 C_Lyso_107 OE1_Lyso_108 1 5.308312e-04 7.292851e-07 ; 0.333419 9.659522e-02 1.335189e-01 2.081130e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 834 841 @@ -48192,8 +54243,9 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- C_Lyso_107 CA_Lyso_109 1 0.000000e+00 5.323453e-06 ; 0.363510 -5.323453e-06 1.000000e+00 7.415048e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 834 846 C_Lyso_107 CB_Lyso_109 1 0.000000e+00 2.371118e-05 ; 0.411699 -2.371118e-05 7.951802e-01 2.706235e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 834 847 C_Lyso_107 OG1_Lyso_109 1 0.000000e+00 3.132321e-06 ; 0.347794 -3.132321e-06 5.728284e-02 5.394815e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 834 848 - C_Lyso_107 CG2_Lyso_109 1 0.000000e+00 5.009552e-06 ; 0.361673 -5.009552e-06 6.176625e-04 1.350475e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 834 849 + C_Lyso_107 CG2_Lyso_109 1 0.000000e+00 4.397651e-06 ; 0.357768 -4.397651e-06 6.176625e-04 1.350475e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 834 849 C_Lyso_107 C_Lyso_109 1 3.280710e-03 1.547201e-05 ; 0.409509 1.739118e-01 9.533989e-01 3.356595e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 850 + C_Lyso_107 O_Lyso_109 1 0.000000e+00 5.699067e-07 ; 0.301752 -5.699067e-07 0.000000e+00 2.623502e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 834 851 C_Lyso_107 N_Lyso_110 1 1.132057e-03 1.554309e-06 ; 0.333384 2.061289e-01 9.991572e-01 1.892432e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 834 852 C_Lyso_107 CA_Lyso_110 1 3.097817e-03 1.077639e-05 ; 0.389257 2.226273e-01 9.977074e-01 1.375666e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 834 853 C_Lyso_107 C_Lyso_110 1 7.083368e-03 4.014255e-05 ; 0.422241 3.124745e-01 5.888036e-01 7.190475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 834 854 @@ -48205,6 +54257,7 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 O_Lyso_107 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 835 O_Lyso_107 CB_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999940e-01 9.999765e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 835 838 O_Lyso_107 CG_Lyso_108 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 6.814168e-02 6.805908e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 835 839 + O_Lyso_107 CD_Lyso_108 1 0.000000e+00 7.237876e-07 ; 0.307823 -7.237876e-07 0.000000e+00 5.216562e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 840 O_Lyso_107 OE1_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 6.023421e-02 8.056792e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 835 841 O_Lyso_107 OE2_Lyso_108 1 0.000000e+00 4.856938e-05 ; 0.437049 -4.856938e-05 4.659032e-02 7.903539e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 835 842 O_Lyso_107 C_Lyso_108 1 0.000000e+00 4.043520e-07 ; 0.293245 -4.043520e-07 1.000000e+00 9.808225e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 843 @@ -48213,6 +54266,7 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 CA_Lyso_109 1 0.000000e+00 4.068543e-06 ; 0.355457 -4.068543e-06 9.982078e-01 4.253246e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 846 O_Lyso_107 CB_Lyso_109 1 0.000000e+00 3.076873e-05 ; 0.420735 -3.076873e-05 1.077296e-01 2.228779e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 847 O_Lyso_107 OG1_Lyso_109 1 0.000000e+00 6.715838e-07 ; 0.305909 -6.715838e-07 1.931467e-03 6.481357e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 835 848 + O_Lyso_107 CG2_Lyso_109 1 0.000000e+00 2.826139e-06 ; 0.344826 -2.826139e-06 0.000000e+00 1.484117e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 849 O_Lyso_107 C_Lyso_109 1 1.749313e-03 3.663085e-06 ; 0.357682 2.088469e-01 9.269098e-01 1.666133e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 850 O_Lyso_107 O_Lyso_109 1 2.424007e-03 1.587150e-05 ; 0.432528 9.255289e-02 3.409095e-01 5.743507e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 835 851 O_Lyso_107 N_Lyso_110 1 3.688869e-04 1.498415e-07 ; 0.272138 2.270359e-01 9.987152e-01 1.265054e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 835 852 @@ -48224,9 +54278,8 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- O_Lyso_107 CB_Lyso_111 1 1.608564e-03 2.032245e-06 ; 0.328793 3.183028e-01 1.000000e+00 2.187520e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 835 858 O_Lyso_107 CG1_Lyso_111 1 1.068393e-03 9.568150e-07 ; 0.310468 2.982456e-01 9.572473e-01 3.080307e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 859 O_Lyso_107 CG2_Lyso_111 1 1.068393e-03 9.568150e-07 ; 0.310468 2.982456e-01 9.572473e-01 3.080307e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 860 - O_Lyso_107 C_Lyso_111 1 0.000000e+00 9.892865e-07 ; 0.315944 -9.892865e-07 3.988575e-04 6.629750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 835 861 - O_Lyso_107 O_Lyso_111 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 862 - O_Lyso_107 N_Lyso_112 1 0.000000e+00 8.840093e-07 ; 0.312995 -8.840093e-07 5.840000e-06 3.016250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 835 863 + O_Lyso_107 O_Lyso_111 1 0.000000e+00 3.028674e-06 ; 0.346820 -3.028674e-06 0.000000e+00 1.533862e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 835 862 + O_Lyso_107 CB_Lyso_112 1 0.000000e+00 1.563194e-06 ; 0.328222 -1.563194e-06 0.000000e+00 1.864127e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 835 865 O_Lyso_107 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 867 O_Lyso_107 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 871 O_Lyso_107 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 835 882 @@ -48298,8 +54351,9 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- N_Lyso_108 CA_Lyso_109 1 0.000000e+00 5.325697e-06 ; 0.363523 -5.325697e-06 1.000000e+00 9.999512e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 846 N_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.300033e-05 ; 0.391588 -1.300033e-05 9.021908e-01 3.428649e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 847 N_Lyso_108 OG1_Lyso_109 1 0.000000e+00 2.547198e-06 ; 0.341852 -2.547198e-06 1.968482e-02 4.160253e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 836 848 - N_Lyso_108 CG2_Lyso_109 1 0.000000e+00 2.601198e-06 ; 0.342450 -2.601198e-06 5.009900e-04 1.101028e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 836 849 + N_Lyso_108 CG2_Lyso_109 1 0.000000e+00 2.158294e-06 ; 0.337165 -2.158294e-06 5.009900e-04 1.101028e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 836 849 N_Lyso_108 C_Lyso_109 1 1.766191e-03 8.758954e-06 ; 0.412955 8.903547e-02 2.758891e-01 4.973563e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 836 850 + N_Lyso_108 O_Lyso_109 1 0.000000e+00 2.431087e-07 ; 0.281071 -2.431087e-07 0.000000e+00 1.945426e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 836 851 N_Lyso_108 N_Lyso_110 1 1.973822e-03 5.402268e-06 ; 0.374006 1.802935e-01 7.585468e-01 2.361973e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 836 852 N_Lyso_108 CA_Lyso_110 1 4.981045e-03 3.523153e-05 ; 0.438129 1.760554e-01 1.855341e-01 6.268065e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 836 853 N_Lyso_108 CA_Lyso_111 1 6.476392e-03 7.593898e-05 ; 0.476638 1.380834e-01 2.053944e-02 7.703250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 836 857 @@ -48316,12 +54370,14 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CA_Lyso_108 N_Lyso_110 1 0.000000e+00 6.023770e-06 ; 0.367273 -6.023770e-06 9.999764e-01 5.846147e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 852 CA_Lyso_108 CA_Lyso_110 1 0.000000e+00 2.316206e-05 ; 0.410896 -2.316206e-05 9.997673e-01 3.623827e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 837 853 CA_Lyso_108 C_Lyso_110 1 9.466003e-03 1.277539e-04 ; 0.487942 1.753474e-01 6.398161e-01 2.191201e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 837 854 + CA_Lyso_108 O_Lyso_110 1 0.000000e+00 2.624688e-06 ; 0.342707 -2.624688e-06 0.000000e+00 3.982857e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 837 855 CA_Lyso_108 N_Lyso_111 1 5.609144e-03 2.999030e-05 ; 0.418165 2.622723e-01 9.991145e-01 6.424112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 856 CA_Lyso_108 CA_Lyso_111 1 9.546909e-03 1.075954e-04 ; 0.473502 2.117737e-01 9.997467e-01 1.698647e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 857 CA_Lyso_108 CB_Lyso_111 1 4.213528e-03 2.671591e-05 ; 0.430217 1.661353e-01 1.000000e+00 4.088953e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 858 CA_Lyso_108 CG1_Lyso_111 1 2.335445e-03 8.357783e-06 ; 0.391099 1.631504e-01 9.348317e-01 4.048464e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 859 CA_Lyso_108 CG2_Lyso_111 1 2.335445e-03 8.357783e-06 ; 0.391099 1.631504e-01 9.348317e-01 4.048464e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 860 CA_Lyso_108 C_Lyso_111 1 1.503830e-02 2.216849e-04 ; 0.495172 2.550358e-01 1.949650e-01 8.106300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 837 861 + CA_Lyso_108 O_Lyso_111 1 0.000000e+00 4.409834e-06 ; 0.357851 -4.409834e-06 0.000000e+00 2.157690e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 837 862 CA_Lyso_108 N_Lyso_112 1 1.219892e-02 1.116044e-04 ; 0.457327 3.333507e-01 8.798969e-01 1.589050e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 837 863 CA_Lyso_108 CA_Lyso_112 1 2.551947e-02 6.431490e-04 ; 0.541469 2.531465e-01 9.623065e-01 7.375227e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 837 864 CA_Lyso_108 CB_Lyso_112 1 1.311520e-02 1.875144e-04 ; 0.492655 2.293272e-01 9.181913e-01 1.112890e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 837 865 @@ -48330,27 +54386,43 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CB_Lyso_108 OG1_Lyso_109 1 1.944846e-03 1.053278e-05 ; 0.419060 8.977755e-02 3.000356e-01 5.332174e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 838 848 CB_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.386506e-05 ; 0.393695 -1.386506e-05 4.151081e-01 1.358096e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 849 CB_Lyso_108 C_Lyso_109 1 0.000000e+00 7.691343e-05 ; 0.454116 -7.691343e-05 5.880060e-02 6.493629e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 850 - CB_Lyso_108 N_Lyso_110 1 0.000000e+00 6.188039e-06 ; 0.368097 -6.188039e-06 3.850750e-05 2.261582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 852 + CB_Lyso_108 O_Lyso_109 1 0.000000e+00 1.987282e-06 ; 0.334854 -1.987282e-06 0.000000e+00 2.556437e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 851 + CB_Lyso_108 N_Lyso_110 1 0.000000e+00 4.152829e-06 ; 0.356064 -4.152829e-06 3.850750e-05 2.261582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 852 + CB_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.388567e-05 ; 0.393744 -1.388567e-05 0.000000e+00 1.778469e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 838 853 + CB_Lyso_108 C_Lyso_110 1 0.000000e+00 3.401395e-06 ; 0.350191 -3.401395e-06 0.000000e+00 2.540439e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 854 + CB_Lyso_108 O_Lyso_110 1 0.000000e+00 2.362667e-06 ; 0.339717 -2.362667e-06 0.000000e+00 3.780279e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 855 + CB_Lyso_108 N_Lyso_111 1 0.000000e+00 4.239027e-06 ; 0.356675 -4.239027e-06 0.000000e+00 3.924182e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 838 856 CB_Lyso_108 CA_Lyso_111 1 0.000000e+00 6.469519e-05 ; 0.447616 -6.469519e-05 1.549924e-02 1.364033e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 857 CB_Lyso_108 CB_Lyso_111 1 9.519350e-03 1.791611e-04 ; 0.515750 1.264477e-01 3.253344e-01 2.855025e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 858 CB_Lyso_108 CG1_Lyso_111 1 0.000000e+00 5.622741e-05 ; 0.442414 -5.622741e-05 7.363820e-02 2.918544e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 859 CB_Lyso_108 CG2_Lyso_111 1 0.000000e+00 5.622741e-05 ; 0.442414 -5.622741e-05 7.363820e-02 2.918544e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 860 - CB_Lyso_108 CA_Lyso_112 1 0.000000e+00 2.253502e-05 ; 0.409957 -2.253502e-05 4.545700e-04 1.307851e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 864 + CB_Lyso_108 C_Lyso_111 1 0.000000e+00 6.359876e-06 ; 0.368939 -6.359876e-06 0.000000e+00 1.479977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 838 861 + CB_Lyso_108 O_Lyso_111 1 0.000000e+00 2.235747e-06 ; 0.338157 -2.235747e-06 0.000000e+00 2.943610e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 838 862 + CB_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.692521e-05 ; 0.400293 -1.692521e-05 4.545700e-04 1.307851e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 838 864 CB_Lyso_108 CB_Lyso_112 1 0.000000e+00 1.434869e-04 ; 0.478337 -1.434869e-04 3.279007e-02 1.719126e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 838 865 + CB_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.592409e-05 ; 0.398264 -1.592409e-05 0.000000e+00 1.769797e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 838 869 CG_Lyso_108 O_Lyso_108 1 0.000000e+00 7.855106e-06 ; 0.375488 -7.855106e-06 9.667003e-01 9.685263e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 844 CG_Lyso_108 N_Lyso_109 1 0.000000e+00 2.745518e-06 ; 0.343995 -2.745518e-06 9.999870e-01 9.875503e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 845 CG_Lyso_108 CA_Lyso_109 1 0.000000e+00 2.752152e-05 ; 0.416843 -2.752152e-05 8.896017e-01 7.896936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 846 CG_Lyso_108 CB_Lyso_109 1 0.000000e+00 1.927513e-05 ; 0.404653 -1.927513e-05 4.324967e-01 2.793941e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 847 CG_Lyso_108 OG1_Lyso_109 1 0.000000e+00 3.232972e-06 ; 0.348712 -3.232972e-06 1.483675e-01 4.362463e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 839 848 CG_Lyso_108 CG2_Lyso_109 1 0.000000e+00 1.210289e-05 ; 0.389261 -1.210289e-05 1.900008e-01 6.288133e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 849 - CG_Lyso_108 C_Lyso_109 1 0.000000e+00 9.611332e-06 ; 0.381855 -9.611332e-06 5.794500e-05 2.889292e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 850 - CG_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.657756e-05 ; 0.399601 -1.657756e-05 9.886850e-04 1.466889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 857 + CG_Lyso_108 C_Lyso_109 1 0.000000e+00 6.500241e-06 ; 0.369610 -6.500241e-06 5.794500e-05 2.889292e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 850 + CG_Lyso_108 O_Lyso_109 1 0.000000e+00 3.671082e-06 ; 0.352425 -3.671082e-06 0.000000e+00 1.780731e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 851 + CG_Lyso_108 N_Lyso_110 1 0.000000e+00 6.261985e-06 ; 0.368462 -6.261985e-06 0.000000e+00 1.178005e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 852 + CG_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.863744e-05 ; 0.403520 -1.863744e-05 0.000000e+00 1.248544e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 839 853 + CG_Lyso_108 C_Lyso_110 1 0.000000e+00 4.011088e-06 ; 0.355036 -4.011088e-06 0.000000e+00 3.281072e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 854 + CG_Lyso_108 O_Lyso_110 1 0.000000e+00 3.391698e-06 ; 0.350108 -3.391698e-06 0.000000e+00 3.110309e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 855 + CG_Lyso_108 N_Lyso_111 1 0.000000e+00 4.356308e-06 ; 0.357487 -4.356308e-06 0.000000e+00 4.835042e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 856 + CG_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.474612e-05 ; 0.395722 -1.474612e-05 9.886850e-04 1.466889e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 857 CG_Lyso_108 CB_Lyso_111 1 0.000000e+00 1.415739e-04 ; 0.477803 -1.415739e-04 4.020927e-02 1.869433e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 858 CG_Lyso_108 CG1_Lyso_111 1 0.000000e+00 5.381454e-05 ; 0.440800 -5.381454e-05 4.412105e-02 1.995166e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 859 CG_Lyso_108 CG2_Lyso_111 1 0.000000e+00 5.381454e-05 ; 0.440800 -5.381454e-05 4.412105e-02 1.995166e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 860 - CG_Lyso_108 N_Lyso_112 1 0.000000e+00 4.242950e-06 ; 0.356702 -4.242950e-06 5.253850e-04 7.039150e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 839 863 + CG_Lyso_108 C_Lyso_111 1 0.000000e+00 6.553241e-06 ; 0.369861 -6.553241e-06 0.000000e+00 1.807162e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 839 861 + CG_Lyso_108 O_Lyso_111 1 0.000000e+00 2.232851e-06 ; 0.338121 -2.232851e-06 0.000000e+00 2.916072e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 839 862 CG_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.196457e-04 ; 0.471149 -1.196457e-04 2.102278e-02 1.543440e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 839 864 CG_Lyso_108 CB_Lyso_112 1 4.409460e-03 4.608733e-05 ; 0.467591 1.054701e-01 1.440096e-01 1.892260e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 839 865 + CG_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.675235e-05 ; 0.399951 -1.675235e-05 0.000000e+00 2.513948e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 839 869 CD_Lyso_108 C_Lyso_108 1 0.000000e+00 7.182004e-07 ; 0.307624 -7.182004e-07 7.220525e-01 7.088921e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 843 CD_Lyso_108 O_Lyso_108 1 0.000000e+00 1.932006e-06 ; 0.334067 -1.932006e-06 3.695300e-02 1.116912e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 844 CD_Lyso_108 N_Lyso_109 1 0.000000e+00 1.626408e-07 ; 0.271812 -1.626408e-07 2.847345e-01 9.511453e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 845 @@ -48358,11 +54430,24 @@ NE2_Lyso_105 CB_Lyso_146 1 0.000000e+00 6.810007e-06 ; 0.371047 -6.810007e- CD_Lyso_108 CB_Lyso_109 1 2.320146e-03 1.117173e-05 ; 0.410930 1.204620e-01 1.177261e-01 1.159245e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 847 CD_Lyso_108 OG1_Lyso_109 1 5.715294e-04 5.361559e-07 ; 0.312878 1.523092e-01 6.019066e-02 3.211335e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 840 848 CD_Lyso_108 CG2_Lyso_109 1 1.298095e-03 3.550445e-06 ; 0.373964 1.186507e-01 9.137586e-02 9.316892e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 849 - CD_Lyso_108 CG1_Lyso_111 1 0.000000e+00 6.139317e-06 ; 0.367855 -6.139317e-06 9.100250e-05 1.061395e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 859 - CD_Lyso_108 CG2_Lyso_111 1 0.000000e+00 6.139317e-06 ; 0.367855 -6.139317e-06 9.100250e-05 1.061395e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 860 - CD_Lyso_108 N_Lyso_112 1 0.000000e+00 1.867559e-06 ; 0.333124 -1.867559e-06 3.030375e-04 7.670775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 863 - CD_Lyso_108 CA_Lyso_112 1 0.000000e+00 1.014181e-05 ; 0.383569 -1.014181e-05 4.993000e-04 1.524132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 864 - CD_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.777975e-06 ; 0.360250 -4.777975e-06 7.050675e-04 2.204449e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 865 + CD_Lyso_108 C_Lyso_109 1 0.000000e+00 7.868794e-07 ; 0.309974 -7.868794e-07 0.000000e+00 6.909990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 850 + CD_Lyso_108 O_Lyso_109 1 0.000000e+00 4.743383e-07 ; 0.297172 -4.743383e-07 0.000000e+00 2.342112e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 851 + CD_Lyso_108 N_Lyso_110 1 0.000000e+00 8.223036e-07 ; 0.311114 -8.223036e-07 0.000000e+00 2.174827e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 840 852 + CD_Lyso_108 CA_Lyso_110 1 0.000000e+00 4.559536e-06 ; 0.358848 -4.559536e-06 0.000000e+00 4.083671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 840 853 + CD_Lyso_108 C_Lyso_110 1 0.000000e+00 8.663541e-07 ; 0.312470 -8.663541e-07 0.000000e+00 6.827960e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 854 + CD_Lyso_108 O_Lyso_110 1 0.000000e+00 5.632237e-07 ; 0.301456 -5.632237e-07 0.000000e+00 1.021587e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 855 + CD_Lyso_108 CA_Lyso_111 1 0.000000e+00 1.556741e-05 ; 0.397513 -1.556741e-05 0.000000e+00 5.084640e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 857 + CD_Lyso_108 CB_Lyso_111 1 0.000000e+00 5.753618e-06 ; 0.365871 -5.753618e-06 0.000000e+00 8.156727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 858 + CD_Lyso_108 CG1_Lyso_111 1 0.000000e+00 3.528777e-06 ; 0.351265 -3.528777e-06 0.000000e+00 7.336087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 859 + CD_Lyso_108 CG2_Lyso_111 1 0.000000e+00 3.528777e-06 ; 0.351265 -3.528777e-06 0.000000e+00 7.336087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 860 + CD_Lyso_108 O_Lyso_111 1 0.000000e+00 8.774229e-07 ; 0.312800 -8.774229e-07 0.000000e+00 2.148220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 840 862 + CD_Lyso_108 CA_Lyso_112 1 0.000000e+00 8.027567e-06 ; 0.376168 -8.027567e-06 4.993000e-04 1.524132e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 864 + CD_Lyso_108 CB_Lyso_112 1 0.000000e+00 4.261682e-06 ; 0.356833 -4.261682e-06 7.050675e-04 2.204449e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 865 + CD_Lyso_108 CA_Lyso_113 1 0.000000e+00 7.096379e-06 ; 0.372323 -7.096379e-06 0.000000e+00 3.166977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 840 869 + CD_Lyso_108 CE1_Lyso_114 1 0.000000e+00 2.601923e-06 ; 0.342458 -2.601923e-06 0.000000e+00 1.453102e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 878 + CD_Lyso_108 CE2_Lyso_114 1 0.000000e+00 2.601923e-06 ; 0.342458 -2.601923e-06 0.000000e+00 1.453102e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 840 879 + CD_Lyso_108 CB_Lyso_115 1 0.000000e+00 1.316397e-05 ; 0.391997 -1.316397e-05 0.000000e+00 1.524175e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 840 885 + CD_Lyso_108 CG2_Lyso_115 1 0.000000e+00 4.907893e-06 ; 0.361056 -4.907893e-06 0.000000e+00 1.853170e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 840 887 OE1_Lyso_108 OE1_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 841 841 OE1_Lyso_108 OE2_Lyso_108 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 841 842 OE1_Lyso_108 C_Lyso_108 1 0.000000e+00 8.925657e-08 ; 0.258555 -8.925657e-08 6.850650e-02 3.586677e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 843 @@ -48372,14 +54457,22 @@ OE1_Lyso_108 CA_Lyso_109 1 6.127805e-04 1.047446e-06 ; 0.345784 8.962278e- OE1_Lyso_108 CB_Lyso_109 1 6.894779e-04 9.274174e-07 ; 0.332246 1.281461e-01 5.259372e-02 4.467045e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 847 OE1_Lyso_108 OG1_Lyso_109 1 1.213956e-04 2.648871e-08 ; 0.245363 1.390866e-01 3.593395e-02 2.472645e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 841 848 OE1_Lyso_108 CG2_Lyso_109 1 4.815887e-04 4.648655e-07 ; 0.314371 1.247284e-01 3.482542e-02 3.158965e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 849 -OE1_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 851 -OE1_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 855 -OE1_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 862 -OE1_Lyso_108 N_Lyso_112 1 0.000000e+00 4.697005e-07 ; 0.296928 -4.697005e-07 3.671100e-04 9.919775e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 841 863 -OE1_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.079870e-06 ; 0.362094 -5.079870e-06 4.999450e-04 1.094140e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 864 -OE1_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.599057e-06 ; 0.342427 -2.599057e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 865 -OE1_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 867 -OE1_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 871 +OE1_Lyso_108 C_Lyso_109 1 0.000000e+00 6.835392e-07 ; 0.306359 -6.835392e-07 0.000000e+00 1.654397e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 850 +OE1_Lyso_108 O_Lyso_109 1 0.000000e+00 3.642992e-06 ; 0.352199 -3.642992e-06 0.000000e+00 4.488639e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 851 +OE1_Lyso_108 N_Lyso_110 1 0.000000e+00 4.661880e-07 ; 0.296743 -4.661880e-07 0.000000e+00 5.330577e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 841 852 +OE1_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.934991e-06 ; 0.334110 -1.934991e-06 0.000000e+00 1.522748e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 841 853 +OE1_Lyso_108 C_Lyso_110 1 0.000000e+00 7.609216e-07 ; 0.309109 -7.609216e-07 0.000000e+00 3.524522e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 841 854 +OE1_Lyso_108 O_Lyso_110 1 0.000000e+00 5.855834e-06 ; 0.366409 -5.855834e-06 0.000000e+00 2.255729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 855 +OE1_Lyso_108 CA_Lyso_111 1 0.000000e+00 3.745120e-06 ; 0.353011 -3.745120e-06 0.000000e+00 3.035452e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 857 +OE1_Lyso_108 CB_Lyso_111 1 0.000000e+00 3.979790e-06 ; 0.354804 -3.979790e-06 0.000000e+00 4.792270e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 858 +OE1_Lyso_108 CG1_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 859 +OE1_Lyso_108 CG2_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 860 +OE1_Lyso_108 O_Lyso_111 1 0.000000e+00 4.361981e-06 ; 0.357525 -4.361981e-06 0.000000e+00 8.113860e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 862 +OE1_Lyso_108 CA_Lyso_112 1 0.000000e+00 3.144426e-06 ; 0.347906 -3.144426e-06 0.000000e+00 1.142692e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 841 864 +OE1_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.543150e-06 ; 0.341807 -2.543150e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 841 865 +OE1_Lyso_108 O_Lyso_112 1 0.000000e+00 2.841757e-06 ; 0.344984 -2.841757e-06 0.000000e+00 4.387198e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 867 +OE1_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.706415e-06 ; 0.330629 -1.706415e-06 0.000000e+00 1.944562e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 841 869 +OE1_Lyso_108 O_Lyso_113 1 0.000000e+00 2.519303e-06 ; 0.341539 -2.519303e-06 0.000000e+00 1.840382e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 841 871 OE1_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 882 OE1_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 889 OE1_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 841 894 @@ -48451,14 +54544,22 @@ OE2_Lyso_108 CA_Lyso_109 1 6.127805e-04 1.047446e-06 ; 0.345784 8.962278e- OE2_Lyso_108 CB_Lyso_109 1 6.894779e-04 9.274174e-07 ; 0.332246 1.281461e-01 5.259372e-02 4.467045e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 847 OE2_Lyso_108 OG1_Lyso_109 1 1.213956e-04 2.648871e-08 ; 0.245363 1.390866e-01 3.593395e-02 2.472645e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 842 848 OE2_Lyso_108 CG2_Lyso_109 1 4.815887e-04 4.648655e-07 ; 0.314371 1.247284e-01 3.482542e-02 3.158965e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 849 -OE2_Lyso_108 O_Lyso_109 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 851 -OE2_Lyso_108 O_Lyso_110 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 855 -OE2_Lyso_108 O_Lyso_111 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 862 -OE2_Lyso_108 N_Lyso_112 1 0.000000e+00 4.697005e-07 ; 0.296928 -4.697005e-07 3.671100e-04 9.919775e-04 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 842 863 -OE2_Lyso_108 CA_Lyso_112 1 0.000000e+00 5.079870e-06 ; 0.362094 -5.079870e-06 4.999450e-04 1.094140e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 864 -OE2_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.599057e-06 ; 0.342427 -2.599057e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 865 -OE2_Lyso_108 O_Lyso_112 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 867 -OE2_Lyso_108 O_Lyso_113 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 871 +OE2_Lyso_108 C_Lyso_109 1 0.000000e+00 6.835392e-07 ; 0.306359 -6.835392e-07 0.000000e+00 1.654397e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 842 850 +OE2_Lyso_108 O_Lyso_109 1 0.000000e+00 3.642992e-06 ; 0.352199 -3.642992e-06 0.000000e+00 4.488639e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 851 +OE2_Lyso_108 N_Lyso_110 1 0.000000e+00 4.661880e-07 ; 0.296743 -4.661880e-07 0.000000e+00 5.330577e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 842 852 +OE2_Lyso_108 CA_Lyso_110 1 0.000000e+00 1.934991e-06 ; 0.334110 -1.934991e-06 0.000000e+00 1.522748e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 842 853 +OE2_Lyso_108 C_Lyso_110 1 0.000000e+00 7.609216e-07 ; 0.309109 -7.609216e-07 0.000000e+00 3.524522e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 842 854 +OE2_Lyso_108 O_Lyso_110 1 0.000000e+00 5.855834e-06 ; 0.366409 -5.855834e-06 0.000000e+00 2.255729e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 855 +OE2_Lyso_108 CA_Lyso_111 1 0.000000e+00 3.745120e-06 ; 0.353011 -3.745120e-06 0.000000e+00 3.035452e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 857 +OE2_Lyso_108 CB_Lyso_111 1 0.000000e+00 3.979790e-06 ; 0.354804 -3.979790e-06 0.000000e+00 4.792270e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 858 +OE2_Lyso_108 CG1_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 859 +OE2_Lyso_108 CG2_Lyso_111 1 0.000000e+00 1.417850e-06 ; 0.325564 -1.417850e-06 0.000000e+00 4.229562e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 860 +OE2_Lyso_108 O_Lyso_111 1 0.000000e+00 4.361981e-06 ; 0.357525 -4.361981e-06 0.000000e+00 8.113860e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 862 +OE2_Lyso_108 CA_Lyso_112 1 0.000000e+00 3.144426e-06 ; 0.347906 -3.144426e-06 0.000000e+00 1.142692e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 842 864 +OE2_Lyso_108 CB_Lyso_112 1 0.000000e+00 2.543150e-06 ; 0.341807 -2.543150e-06 1.066967e-03 1.491516e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 842 865 +OE2_Lyso_108 O_Lyso_112 1 0.000000e+00 2.841757e-06 ; 0.344984 -2.841757e-06 0.000000e+00 4.387198e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 867 +OE2_Lyso_108 CA_Lyso_113 1 0.000000e+00 1.706415e-06 ; 0.330629 -1.706415e-06 0.000000e+00 1.944562e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 842 869 +OE2_Lyso_108 O_Lyso_113 1 0.000000e+00 2.519303e-06 ; 0.341539 -2.519303e-06 0.000000e+00 1.840382e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 842 871 OE2_Lyso_108 O_Lyso_114 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 882 OE2_Lyso_108 O_Lyso_115 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 889 OE2_Lyso_108 OD1_Lyso_116 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 842 894 @@ -48528,12 +54629,14 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_108 N_Lyso_110 1 0.000000e+00 1.625222e-06 ; 0.329288 -1.625222e-06 9.999797e-01 9.902386e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 852 C_Lyso_108 CA_Lyso_110 1 0.000000e+00 3.587864e-06 ; 0.351752 -3.587864e-06 9.999653e-01 7.446686e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 843 853 C_Lyso_108 C_Lyso_110 1 2.880924e-03 1.360771e-05 ; 0.409615 1.524819e-01 9.680132e-01 5.147476e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 843 854 + C_Lyso_108 O_Lyso_110 1 0.000000e+00 6.142971e-07 ; 0.303644 -6.142971e-07 0.000000e+00 7.272810e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 843 855 C_Lyso_108 N_Lyso_111 1 1.526513e-03 2.784916e-06 ; 0.349557 2.091843e-01 9.991242e-01 1.784318e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 856 C_Lyso_108 CA_Lyso_111 1 4.135360e-03 2.138239e-05 ; 0.415838 1.999449e-01 9.994740e-01 2.132246e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 857 C_Lyso_108 CB_Lyso_111 1 3.232313e-03 1.581993e-05 ; 0.412049 1.651058e-01 9.980260e-01 4.162532e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 858 C_Lyso_108 CG1_Lyso_111 1 1.481199e-03 4.927197e-06 ; 0.386365 1.113185e-01 3.595712e-01 4.221820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 859 C_Lyso_108 CG2_Lyso_111 1 1.481199e-03 4.927197e-06 ; 0.386365 1.113185e-01 3.595712e-01 4.221820e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 860 C_Lyso_108 C_Lyso_111 1 7.820273e-03 4.848584e-05 ; 0.428613 3.153327e-01 6.220937e-01 3.378875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 843 861 + C_Lyso_108 O_Lyso_111 1 0.000000e+00 8.407348e-07 ; 0.311689 -8.407348e-07 0.000000e+00 1.607010e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 843 862 C_Lyso_108 N_Lyso_112 1 3.043747e-03 6.817894e-06 ; 0.361721 3.397088e-01 9.944121e-01 1.690275e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 843 863 C_Lyso_108 CA_Lyso_112 1 8.769876e-03 5.921317e-05 ; 0.434748 3.247197e-01 9.959272e-01 1.925548e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 843 864 C_Lyso_108 CB_Lyso_112 1 3.468754e-03 1.051542e-05 ; 0.380431 2.860621e-01 9.960777e-01 4.052100e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 843 865 @@ -48557,8 +54660,7 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_108 N_Lyso_112 1 3.582297e-04 9.436920e-08 ; 0.253189 3.399641e-01 9.993094e-01 1.255140e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 844 863 O_Lyso_108 CA_Lyso_112 1 1.459227e-03 1.923074e-06 ; 0.331115 2.768152e-01 9.994800e-01 4.857772e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 844 864 O_Lyso_108 CB_Lyso_112 1 5.975232e-04 3.455208e-07 ; 0.288638 2.583303e-01 9.994740e-01 6.932860e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 844 865 - O_Lyso_108 O_Lyso_112 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 867 - O_Lyso_108 N_Lyso_113 1 0.000000e+00 5.193044e-07 ; 0.299423 -5.193044e-07 8.425000e-04 1.403500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 844 868 + O_Lyso_108 O_Lyso_112 1 0.000000e+00 3.010582e-06 ; 0.346647 -3.010582e-06 0.000000e+00 1.474520e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 844 867 O_Lyso_108 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 871 O_Lyso_108 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 882 O_Lyso_108 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 844 889 @@ -48625,6 +54727,7 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_108 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 844 1284 N_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.376972e-06 ; 0.339888 -2.376972e-06 9.999973e-01 9.588704e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 845 853 N_Lyso_109 C_Lyso_110 1 2.434693e-03 1.219301e-05 ; 0.413629 1.215395e-01 3.284249e-01 3.167626e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 845 854 + N_Lyso_109 O_Lyso_110 1 0.000000e+00 2.558473e-07 ; 0.282270 -2.558473e-07 0.000000e+00 2.708004e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 845 855 N_Lyso_109 N_Lyso_111 1 3.058106e-03 1.030066e-05 ; 0.387170 2.269761e-01 5.107829e-01 6.477437e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 845 856 N_Lyso_109 CA_Lyso_111 1 1.154638e-02 1.247596e-04 ; 0.470188 2.671514e-01 3.726750e-01 2.181492e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 845 857 N_Lyso_109 CB_Lyso_111 1 5.985779e-03 6.607233e-05 ; 0.471864 1.355694e-01 7.951782e-02 5.854835e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 845 858 @@ -48641,46 +54744,91 @@ OE2_Lyso_108 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_109 CG1_Lyso_111 1 0.000000e+00 2.130131e-04 ; 0.494349 -2.130131e-04 1.545166e-02 7.436582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 859 CA_Lyso_109 CG2_Lyso_111 1 0.000000e+00 2.130131e-04 ; 0.494349 -2.130131e-04 1.545166e-02 7.436582e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 860 CA_Lyso_109 C_Lyso_111 1 7.748949e-03 8.807804e-05 ; 0.474174 1.704347e-01 8.464274e-01 3.186192e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 861 + CA_Lyso_109 O_Lyso_111 1 0.000000e+00 2.665422e-06 ; 0.343147 -2.665422e-06 0.000000e+00 4.333602e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 862 CA_Lyso_109 N_Lyso_112 1 3.596401e-03 1.234186e-05 ; 0.388376 2.619967e-01 9.993555e-01 6.459830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 846 863 CA_Lyso_109 CA_Lyso_112 1 5.058758e-03 3.065228e-05 ; 0.426976 2.087205e-01 1.000000e+00 1.801892e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 846 864 CA_Lyso_109 CB_Lyso_112 1 1.736082e-03 3.458590e-06 ; 0.354722 2.178620e-01 9.996344e-01 1.510688e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 846 865 CA_Lyso_109 C_Lyso_112 1 1.440884e-02 1.584740e-04 ; 0.471579 3.275215e-01 7.865342e-01 8.631725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 866 - CA_Lyso_109 O_Lyso_112 1 0.000000e+00 4.805660e-06 ; 0.360423 -4.805660e-06 5.641250e-04 1.575855e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 867 + CA_Lyso_109 O_Lyso_112 1 0.000000e+00 4.210339e-06 ; 0.356473 -4.210339e-06 5.641250e-04 1.575855e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 846 867 CA_Lyso_109 N_Lyso_113 1 1.078917e-02 8.964937e-05 ; 0.450049 3.246152e-01 7.437546e-01 4.792950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 846 868 CA_Lyso_109 CA_Lyso_113 1 2.003408e-02 4.359587e-04 ; 0.528380 2.301618e-01 2.697464e-01 3.217360e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 846 869 + CA_Lyso_109 CZ_Lyso_114 1 0.000000e+00 1.319991e-05 ; 0.392086 -1.319991e-05 0.000000e+00 1.551885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 846 880 + CA_Lyso_109 CB_Lyso_115 1 0.000000e+00 6.605168e-05 ; 0.448391 -6.605168e-05 0.000000e+00 1.513997e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 846 885 CB_Lyso_109 CA_Lyso_110 1 0.000000e+00 2.811067e-05 ; 0.417580 -2.811067e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 847 853 CB_Lyso_109 C_Lyso_110 1 0.000000e+00 3.911490e-05 ; 0.429235 -3.911490e-05 6.809335e-01 7.004811e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 854 + CB_Lyso_109 O_Lyso_110 1 0.000000e+00 4.914612e-06 ; 0.361097 -4.914612e-06 0.000000e+00 3.813284e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 855 CB_Lyso_109 N_Lyso_111 1 0.000000e+00 7.111438e-06 ; 0.372389 -7.111438e-06 2.774602e-03 1.862046e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 856 CB_Lyso_109 CA_Lyso_111 1 0.000000e+00 5.168333e-05 ; 0.439318 -5.168333e-05 4.734365e-03 1.977156e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 857 + CB_Lyso_109 CB_Lyso_111 1 0.000000e+00 6.989300e-05 ; 0.450508 -6.989300e-05 0.000000e+00 1.555534e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 858 + CB_Lyso_109 CG1_Lyso_111 1 0.000000e+00 3.429441e-05 ; 0.424556 -3.429441e-05 0.000000e+00 5.192425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 859 + CB_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.429441e-05 ; 0.424556 -3.429441e-05 0.000000e+00 5.192425e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 860 + CB_Lyso_109 C_Lyso_111 1 0.000000e+00 9.214574e-06 ; 0.380516 -9.214574e-06 0.000000e+00 5.805913e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 861 + CB_Lyso_109 O_Lyso_111 1 0.000000e+00 5.486481e-06 ; 0.364425 -5.486481e-06 0.000000e+00 7.157930e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 862 CB_Lyso_109 N_Lyso_112 1 0.000000e+00 2.456208e-05 ; 0.412910 -2.456208e-05 3.685788e-02 1.083155e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 863 CB_Lyso_109 CA_Lyso_112 1 1.429429e-02 3.241114e-04 ; 0.532013 1.576053e-01 8.008589e-01 3.858803e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 864 CB_Lyso_109 CB_Lyso_112 1 5.751944e-03 4.687954e-05 ; 0.448602 1.764355e-01 9.043727e-01 3.033059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 865 CB_Lyso_109 C_Lyso_112 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 5.792562e-03 2.635985e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 866 + CB_Lyso_109 O_Lyso_112 1 0.000000e+00 4.754143e-06 ; 0.360100 -4.754143e-06 0.000000e+00 3.711317e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 847 867 CB_Lyso_109 N_Lyso_113 1 3.549883e-03 3.846289e-05 ; 0.470404 8.190799e-02 6.968387e-03 1.222860e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 847 868 CB_Lyso_109 CA_Lyso_113 1 0.000000e+00 3.337350e-05 ; 0.423594 -3.337350e-05 3.973445e-03 5.476230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 847 869 + CB_Lyso_109 CD1_Lyso_114 1 0.000000e+00 1.317705e-05 ; 0.392029 -1.317705e-05 0.000000e+00 1.534202e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 876 + CB_Lyso_109 CD2_Lyso_114 1 0.000000e+00 1.317705e-05 ; 0.392029 -1.317705e-05 0.000000e+00 1.534202e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 877 + CB_Lyso_109 CE1_Lyso_114 1 0.000000e+00 1.446097e-05 ; 0.395078 -1.446097e-05 0.000000e+00 2.920040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 878 + CB_Lyso_109 CE2_Lyso_114 1 0.000000e+00 1.446097e-05 ; 0.395078 -1.446097e-05 0.000000e+00 2.920040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 879 + CB_Lyso_109 CZ_Lyso_114 1 0.000000e+00 1.477348e-05 ; 0.395783 -1.477348e-05 0.000000e+00 3.415242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 847 880 + CB_Lyso_109 CB_Lyso_115 1 0.000000e+00 7.483968e-05 ; 0.453083 -7.483968e-05 0.000000e+00 3.639330e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 847 885 + CB_Lyso_109 CG2_Lyso_115 1 0.000000e+00 2.679907e-05 ; 0.415920 -2.679907e-05 0.000000e+00 3.349985e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 847 887 OG1_Lyso_109 O_Lyso_109 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.386802e-01 7.691734e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 851 OG1_Lyso_109 N_Lyso_110 1 0.000000e+00 9.866275e-07 ; 0.315873 -9.866275e-07 6.361996e-01 6.972142e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 852 OG1_Lyso_109 CA_Lyso_110 1 0.000000e+00 4.108833e-06 ; 0.355749 -4.108833e-06 3.934142e-01 3.478021e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 848 853 -OG1_Lyso_109 CA_Lyso_112 1 0.000000e+00 7.891520e-06 ; 0.375633 -7.891520e-06 1.070750e-05 1.175152e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 864 +OG1_Lyso_109 C_Lyso_110 1 0.000000e+00 8.595063e-07 ; 0.312263 -8.595063e-07 0.000000e+00 8.289048e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 848 854 +OG1_Lyso_109 O_Lyso_110 1 0.000000e+00 8.482633e-07 ; 0.311921 -8.482633e-07 0.000000e+00 1.056677e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 855 +OG1_Lyso_109 N_Lyso_111 1 0.000000e+00 6.499309e-07 ; 0.305074 -6.499309e-07 0.000000e+00 4.398872e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 856 +OG1_Lyso_109 CA_Lyso_111 1 0.000000e+00 4.635994e-06 ; 0.359345 -4.635994e-06 0.000000e+00 5.242194e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 857 +OG1_Lyso_109 CB_Lyso_111 1 0.000000e+00 8.136221e-06 ; 0.376590 -8.136221e-06 0.000000e+00 5.012337e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 858 +OG1_Lyso_109 CG1_Lyso_111 1 0.000000e+00 5.995862e-06 ; 0.367131 -5.995862e-06 0.000000e+00 3.872278e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 859 +OG1_Lyso_109 CG2_Lyso_111 1 0.000000e+00 5.995862e-06 ; 0.367131 -5.995862e-06 0.000000e+00 3.872278e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 860 +OG1_Lyso_109 C_Lyso_111 1 0.000000e+00 7.612933e-07 ; 0.309122 -7.612933e-07 0.000000e+00 1.554093e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 848 861 +OG1_Lyso_109 O_Lyso_111 1 0.000000e+00 1.519981e-06 ; 0.327456 -1.519981e-06 0.000000e+00 2.888740e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 862 +OG1_Lyso_109 N_Lyso_112 1 0.000000e+00 7.333981e-07 ; 0.308161 -7.333981e-07 0.000000e+00 2.893572e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 848 863 +OG1_Lyso_109 CA_Lyso_112 1 0.000000e+00 3.593928e-06 ; 0.351801 -3.593928e-06 1.070750e-05 1.175152e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 848 864 OG1_Lyso_109 CB_Lyso_112 1 0.000000e+00 3.662394e-06 ; 0.352355 -3.662394e-06 4.702742e-03 1.262954e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 848 865 +OG1_Lyso_109 O_Lyso_112 1 0.000000e+00 3.668194e-07 ; 0.290874 -3.668194e-07 0.000000e+00 1.532207e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 848 867 +OG1_Lyso_109 CA_Lyso_113 1 0.000000e+00 2.943237e-06 ; 0.345994 -2.943237e-06 0.000000e+00 2.097402e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 848 869 CG2_Lyso_109 O_Lyso_109 1 0.000000e+00 2.417128e-06 ; 0.340362 -2.417128e-06 9.947299e-01 9.168759e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 851 CG2_Lyso_109 N_Lyso_110 1 0.000000e+00 1.616709e-05 ; 0.398767 -1.616709e-05 9.815270e-01 9.567505e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 852 CG2_Lyso_109 CA_Lyso_110 1 0.000000e+00 3.347091e-05 ; 0.423697 -3.347091e-05 4.923913e-01 4.314912e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 849 853 +CG2_Lyso_109 C_Lyso_110 1 0.000000e+00 4.426993e-06 ; 0.357967 -4.426993e-06 0.000000e+00 1.710874e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 854 +CG2_Lyso_109 O_Lyso_110 1 0.000000e+00 3.425816e-06 ; 0.350400 -3.425816e-06 0.000000e+00 1.428030e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 855 +CG2_Lyso_109 N_Lyso_111 1 0.000000e+00 3.100337e-06 ; 0.347497 -3.100337e-06 0.000000e+00 4.819276e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 856 +CG2_Lyso_109 CA_Lyso_111 1 0.000000e+00 2.238791e-05 ; 0.409733 -2.238791e-05 0.000000e+00 6.722663e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 857 +CG2_Lyso_109 CB_Lyso_111 1 0.000000e+00 3.155710e-05 ; 0.421623 -3.155710e-05 0.000000e+00 6.221289e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 858 +CG2_Lyso_109 CG1_Lyso_111 1 0.000000e+00 1.494473e-05 ; 0.396163 -1.494473e-05 0.000000e+00 2.413474e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 859 +CG2_Lyso_109 CG2_Lyso_111 1 0.000000e+00 1.494473e-05 ; 0.396163 -1.494473e-05 0.000000e+00 2.413474e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 860 +CG2_Lyso_109 C_Lyso_111 1 0.000000e+00 3.389820e-06 ; 0.350091 -3.389820e-06 0.000000e+00 2.490224e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 861 +CG2_Lyso_109 O_Lyso_111 1 0.000000e+00 4.595015e-06 ; 0.359079 -4.595015e-06 0.000000e+00 3.276552e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 862 +CG2_Lyso_109 N_Lyso_112 1 0.000000e+00 3.238277e-06 ; 0.348760 -3.238277e-06 0.000000e+00 4.696335e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 849 863 CG2_Lyso_109 CA_Lyso_112 1 6.212246e-03 1.056896e-04 ; 0.507143 9.128617e-02 1.225823e-01 2.116176e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 864 CG2_Lyso_109 CB_Lyso_112 1 3.941632e-03 2.328158e-05 ; 0.425164 1.668321e-01 4.409411e-01 1.778973e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 865 -CG2_Lyso_109 C_Lyso_112 1 0.000000e+00 5.297224e-06 ; 0.363360 -5.297224e-06 6.535450e-04 1.133137e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 866 +CG2_Lyso_109 O_Lyso_112 1 0.000000e+00 1.560467e-06 ; 0.328174 -1.560467e-06 0.000000e+00 1.842145e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 849 867 CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e-05 3.423147e-03 3.479440e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 849 869 +CG2_Lyso_109 CE1_Lyso_114 1 0.000000e+00 5.080184e-06 ; 0.362096 -5.080184e-06 0.000000e+00 2.352327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 878 +CG2_Lyso_109 CE2_Lyso_114 1 0.000000e+00 5.080184e-06 ; 0.362096 -5.080184e-06 0.000000e+00 2.352327e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 879 +CG2_Lyso_109 CZ_Lyso_114 1 0.000000e+00 5.216866e-06 ; 0.362898 -5.216866e-06 0.000000e+00 2.842312e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 849 880 +CG2_Lyso_109 CB_Lyso_115 1 0.000000e+00 2.637440e-05 ; 0.415367 -2.637440e-05 0.000000e+00 2.979965e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 849 885 +CG2_Lyso_109 CG2_Lyso_115 1 0.000000e+00 9.496107e-06 ; 0.381472 -9.496107e-06 0.000000e+00 2.859670e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 849 887 C_Lyso_109 O_Lyso_110 1 0.000000e+00 5.433242e-06 ; 0.364129 -5.433242e-06 9.997187e-01 8.768212e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 855 C_Lyso_109 CA_Lyso_111 1 0.000000e+00 5.402875e-06 ; 0.363959 -5.402875e-06 9.999973e-01 6.517252e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 857 C_Lyso_109 CB_Lyso_111 1 0.000000e+00 2.802298e-05 ; 0.417471 -2.802298e-05 7.233416e-01 2.246233e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 858 C_Lyso_109 CG1_Lyso_111 1 0.000000e+00 3.327428e-06 ; 0.349550 -3.327428e-06 1.704615e-03 5.790598e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 859 C_Lyso_109 CG2_Lyso_111 1 0.000000e+00 3.327428e-06 ; 0.349550 -3.327428e-06 1.704615e-03 5.790598e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 860 C_Lyso_109 C_Lyso_111 1 2.591208e-03 1.105480e-05 ; 0.402725 1.518426e-01 9.555890e-01 5.144302e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 850 861 + C_Lyso_109 O_Lyso_111 1 0.000000e+00 5.213433e-07 ; 0.299521 -5.213433e-07 0.000000e+00 4.244303e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 862 C_Lyso_109 N_Lyso_112 1 1.446772e-03 2.200277e-06 ; 0.339114 2.378281e-01 9.977631e-01 1.026845e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 850 863 C_Lyso_109 CA_Lyso_112 1 3.428925e-03 1.316152e-05 ; 0.395693 2.233315e-01 9.997212e-01 1.359890e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 850 864 C_Lyso_109 CB_Lyso_112 1 2.403902e-03 6.073292e-06 ; 0.369049 2.378754e-01 9.940312e-01 1.022074e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 850 865 C_Lyso_109 C_Lyso_112 1 6.824412e-03 3.573745e-05 ; 0.416719 3.257969e-01 7.608600e-01 4.579150e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 850 866 - C_Lyso_109 O_Lyso_112 1 0.000000e+00 1.231854e-06 ; 0.321771 -1.231854e-06 7.065250e-05 1.739397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 867 + C_Lyso_109 O_Lyso_112 1 0.000000e+00 8.507407e-07 ; 0.311997 -8.507407e-07 7.065250e-05 1.739397e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 850 867 C_Lyso_109 N_Lyso_113 1 3.483871e-03 9.013827e-06 ; 0.370517 3.366316e-01 9.372399e-01 7.019525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 850 868 C_Lyso_109 CA_Lyso_113 1 9.379814e-03 7.654313e-05 ; 0.448696 2.873573e-01 6.570520e-01 2.607130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 850 869 O_Lyso_109 O_Lyso_109 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 851 @@ -48689,6 +54837,8 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_109 N_Lyso_111 1 0.000000e+00 1.584479e-06 ; 0.328592 -1.584479e-06 9.938886e-01 4.604686e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 856 O_Lyso_109 CA_Lyso_111 1 0.000000e+00 3.216714e-06 ; 0.348565 -3.216714e-06 9.787422e-01 2.676925e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 851 857 O_Lyso_109 CB_Lyso_111 1 0.000000e+00 5.510201e-05 ; 0.441669 -5.510201e-05 8.287660e-03 7.876280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 851 858 + O_Lyso_109 CG1_Lyso_111 1 0.000000e+00 1.624665e-06 ; 0.329279 -1.624665e-06 0.000000e+00 3.443056e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 851 859 + O_Lyso_109 CG2_Lyso_111 1 0.000000e+00 1.624665e-06 ; 0.329279 -1.624665e-06 0.000000e+00 3.443056e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 851 860 O_Lyso_109 C_Lyso_111 1 1.397678e-03 2.844587e-06 ; 0.355988 1.716861e-01 8.012982e-01 2.944543e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 851 861 O_Lyso_109 O_Lyso_111 1 0.000000e+00 4.810439e-05 ; 0.436699 -4.810439e-05 4.377437e-01 1.591780e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 862 O_Lyso_109 N_Lyso_112 1 5.771083e-04 3.551443e-07 ; 0.291647 2.344498e-01 9.806989e-01 1.077074e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 863 @@ -48698,8 +54848,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_109 O_Lyso_112 1 3.297148e-03 1.473026e-05 ; 0.405831 1.845043e-01 6.494988e-01 1.865009e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 867 O_Lyso_109 N_Lyso_113 1 4.512447e-04 1.602161e-07 ; 0.266103 3.177298e-01 9.881494e-01 2.185562e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 851 868 O_Lyso_109 CA_Lyso_113 1 1.882212e-03 3.175577e-06 ; 0.345032 2.789038e-01 9.641799e-01 4.501595e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 851 869 - O_Lyso_109 C_Lyso_113 1 0.000000e+00 1.575911e-06 ; 0.328444 -1.575911e-06 3.847500e-06 6.866675e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 851 870 - O_Lyso_109 O_Lyso_113 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 871 + O_Lyso_109 O_Lyso_113 1 0.000000e+00 3.202638e-06 ; 0.348438 -3.202638e-06 0.000000e+00 2.241565e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 851 871 O_Lyso_109 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 882 O_Lyso_109 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 889 O_Lyso_109 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 851 894 @@ -48768,6 +54917,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- N_Lyso_110 CG1_Lyso_111 1 0.000000e+00 1.929834e-06 ; 0.334036 -1.929834e-06 4.720885e-03 1.807926e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 859 N_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.929834e-06 ; 0.334036 -1.929834e-06 4.720885e-03 1.807926e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 860 N_Lyso_110 C_Lyso_111 1 2.246387e-03 1.069223e-05 ; 0.410139 1.179888e-01 5.396459e-01 5.572881e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 852 861 + N_Lyso_110 O_Lyso_111 1 0.000000e+00 2.243528e-07 ; 0.279197 -2.243528e-07 0.000000e+00 1.882559e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 852 862 N_Lyso_110 N_Lyso_112 1 2.766348e-03 8.199208e-06 ; 0.379004 2.333359e-01 7.877617e-01 8.839205e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 852 863 N_Lyso_110 CA_Lyso_112 1 1.029964e-02 9.874591e-05 ; 0.460910 2.685749e-01 7.649104e-01 4.356502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 852 864 N_Lyso_110 CB_Lyso_112 1 5.956087e-03 4.039710e-05 ; 0.435076 2.195391e-01 1.021602e-01 1.494857e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 852 865 @@ -48776,22 +54926,24 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.833830e-05 ; 0.417860 -2.833830e-05 9.441768e-01 8.175002e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 859 CA_Lyso_110 CG2_Lyso_111 1 0.000000e+00 2.833830e-05 ; 0.417860 -2.833830e-05 9.441768e-01 8.175002e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 860 CA_Lyso_110 C_Lyso_111 1 0.000000e+00 4.860271e-06 ; 0.360763 -4.860271e-06 9.999944e-01 9.999784e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 861 - CA_Lyso_110 O_Lyso_111 1 0.000000e+00 2.198412e-06 ; 0.337683 -2.198412e-06 8.120250e-04 4.901377e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 862 + CA_Lyso_110 O_Lyso_111 1 0.000000e+00 2.021730e-06 ; 0.335333 -2.021730e-06 8.120250e-04 4.901377e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 862 CA_Lyso_110 N_Lyso_112 1 0.000000e+00 3.867422e-06 ; 0.353958 -3.867422e-06 9.991484e-01 2.871389e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 863 CA_Lyso_110 CA_Lyso_112 1 3.845932e-03 5.256981e-05 ; 0.488978 7.034073e-02 9.966785e-01 2.574658e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 864 CA_Lyso_110 CB_Lyso_112 1 0.000000e+00 2.040393e-05 ; 0.406577 -2.040393e-05 9.315676e-02 4.689330e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 865 CA_Lyso_110 C_Lyso_112 1 4.091053e-03 4.196491e-05 ; 0.466132 9.970662e-02 8.629516e-02 1.266896e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 866 + CA_Lyso_110 O_Lyso_112 1 0.000000e+00 1.181195e-06 ; 0.320647 -1.181195e-06 0.000000e+00 1.976386e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 867 CA_Lyso_110 N_Lyso_113 1 4.024489e-03 1.881064e-05 ; 0.408898 2.152573e-01 8.588909e-01 1.364705e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 868 CA_Lyso_110 CA_Lyso_113 1 8.074968e-03 8.033328e-05 ; 0.463759 2.029206e-01 8.133042e-01 1.638519e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 853 869 CA_Lyso_110 C_Lyso_113 1 0.000000e+00 6.874471e-06 ; 0.371338 -6.874471e-06 1.540155e-03 2.691742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 870 - CA_Lyso_110 N_Lyso_114 1 0.000000e+00 3.838823e-06 ; 0.353739 -3.838823e-06 1.078552e-03 5.784400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 853 872 - CA_Lyso_110 CA_Lyso_114 1 0.000000e+00 3.708321e-05 ; 0.427331 -3.708321e-05 5.446200e-04 1.609657e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 873 - CA_Lyso_110 CB_Lyso_114 1 0.000000e+00 1.956743e-05 ; 0.405161 -1.956743e-05 2.505050e-04 1.375845e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 853 874 + CA_Lyso_110 O_Lyso_113 1 0.000000e+00 2.241586e-06 ; 0.338231 -2.241586e-06 0.000000e+00 2.999928e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 853 871 + CA_Lyso_110 CA_Lyso_114 1 0.000000e+00 3.235225e-05 ; 0.422499 -3.235225e-05 5.446200e-04 1.609657e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 873 CA_Lyso_110 CD1_Lyso_114 1 3.966820e-03 2.590977e-05 ; 0.432351 1.518314e-01 2.675963e-02 1.106085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 876 CA_Lyso_110 CD2_Lyso_114 1 3.966820e-03 2.590977e-05 ; 0.432351 1.518314e-01 2.675963e-02 1.106085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 877 CA_Lyso_110 CE1_Lyso_114 1 5.317727e-03 3.833264e-05 ; 0.439515 1.844265e-01 8.755979e-02 2.518010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 878 CA_Lyso_110 CE2_Lyso_114 1 5.317727e-03 3.833264e-05 ; 0.439515 1.844265e-01 8.755979e-02 2.518010e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 879 CA_Lyso_110 CZ_Lyso_114 1 3.264656e-03 2.489429e-05 ; 0.443653 1.070324e-01 2.012437e-02 2.565995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 853 880 + CA_Lyso_110 CB_Lyso_115 1 0.000000e+00 3.506551e-05 ; 0.425344 -3.506551e-05 0.000000e+00 2.812302e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 853 885 + CA_Lyso_110 CG2_Lyso_115 1 0.000000e+00 1.276019e-05 ; 0.390980 -1.276019e-05 0.000000e+00 2.914535e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 853 887 C_Lyso_110 CG1_Lyso_111 1 0.000000e+00 1.482261e-05 ; 0.395892 -1.482261e-05 9.999932e-01 9.967856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 859 C_Lyso_110 CG2_Lyso_111 1 0.000000e+00 1.482261e-05 ; 0.395892 -1.482261e-05 9.999932e-01 9.967856e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 860 C_Lyso_110 O_Lyso_111 1 0.000000e+00 4.483395e-06 ; 0.358344 -4.483395e-06 9.996397e-01 9.338147e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 862 @@ -48799,9 +54951,11 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- C_Lyso_110 CA_Lyso_112 1 0.000000e+00 5.825637e-06 ; 0.366251 -5.825637e-06 1.000000e+00 8.887731e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 854 864 C_Lyso_110 CB_Lyso_112 1 0.000000e+00 9.833313e-06 ; 0.382582 -9.833313e-06 2.694298e-01 2.096136e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 865 C_Lyso_110 C_Lyso_112 1 3.022684e-03 1.515315e-05 ; 0.413700 1.507380e-01 7.748884e-01 4.261142e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 866 + C_Lyso_110 O_Lyso_112 1 0.000000e+00 5.590725e-07 ; 0.301270 -5.590725e-07 0.000000e+00 3.284462e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 867 C_Lyso_110 N_Lyso_113 1 1.150684e-03 1.709848e-06 ; 0.337806 1.935953e-01 9.740597e-01 2.348092e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 854 868 C_Lyso_110 CA_Lyso_113 1 3.723611e-03 1.657229e-05 ; 0.405574 2.091636e-01 9.292981e-01 1.660278e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 854 869 C_Lyso_110 C_Lyso_113 1 4.660749e-03 2.897899e-05 ; 0.428816 1.873994e-01 5.305431e-02 8.072475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 870 + C_Lyso_110 O_Lyso_113 1 0.000000e+00 8.433027e-07 ; 0.311768 -8.433027e-07 0.000000e+00 1.639992e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 854 871 C_Lyso_110 N_Lyso_114 1 2.666242e-03 9.523745e-06 ; 0.390977 1.866085e-01 5.225303e-02 1.064325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 854 872 C_Lyso_110 CA_Lyso_114 1 6.497155e-03 7.232685e-05 ; 0.472530 1.459106e-01 2.387813e-02 4.288375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 854 873 C_Lyso_110 CB_Lyso_114 1 3.841759e-03 2.653182e-05 ; 0.436388 1.390699e-01 2.093306e-02 8.176025e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 854 874 @@ -48811,6 +54965,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- C_Lyso_110 CE1_Lyso_114 1 2.935363e-03 7.571145e-06 ; 0.370325 2.845130e-01 3.437929e-01 1.169890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 878 C_Lyso_110 CE2_Lyso_114 1 2.935363e-03 7.571145e-06 ; 0.370325 2.845130e-01 3.437929e-01 1.169890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 879 C_Lyso_110 CZ_Lyso_114 1 3.290418e-03 1.186994e-05 ; 0.391621 2.280308e-01 1.159516e-01 1.183150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 854 880 + C_Lyso_110 CG2_Lyso_115 1 0.000000e+00 4.830960e-06 ; 0.360581 -4.830960e-06 0.000000e+00 1.665952e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 854 887 O_Lyso_110 O_Lyso_110 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 855 O_Lyso_110 CB_Lyso_111 1 0.000000e+00 2.550234e-05 ; 0.414205 -2.550234e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 855 858 O_Lyso_110 CG1_Lyso_111 1 0.000000e+00 2.599884e-05 ; 0.414871 -2.599884e-05 3.908474e-01 4.170169e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 855 859 @@ -48835,7 +54990,9 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- O_Lyso_110 CE1_Lyso_114 1 7.627526e-04 4.992175e-07 ; 0.294658 2.913517e-01 5.542224e-01 2.036412e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 878 O_Lyso_110 CE2_Lyso_114 1 7.627526e-04 4.992175e-07 ; 0.294658 2.913517e-01 5.542224e-01 2.036412e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 879 O_Lyso_110 CZ_Lyso_114 1 1.650858e-03 2.438981e-06 ; 0.337481 2.793516e-01 3.663439e-01 1.695725e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 855 880 - O_Lyso_110 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 882 + O_Lyso_110 O_Lyso_114 1 0.000000e+00 3.029216e-06 ; 0.346825 -3.029216e-06 0.000000e+00 1.535675e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 855 882 + O_Lyso_110 CB_Lyso_115 1 0.000000e+00 4.242871e-06 ; 0.356702 -4.242871e-06 0.000000e+00 1.658712e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 855 885 + O_Lyso_110 CG2_Lyso_115 1 0.000000e+00 1.575428e-06 ; 0.328435 -1.575428e-06 0.000000e+00 1.966025e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 855 887 O_Lyso_110 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 889 O_Lyso_110 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 894 O_Lyso_110 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 855 897 @@ -48901,9 +55058,9 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- N_Lyso_111 CA_Lyso_112 1 0.000000e+00 4.290352e-06 ; 0.357032 -4.290352e-06 9.999992e-01 9.999800e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 856 864 N_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.920149e-06 ; 0.354358 -3.920149e-06 4.135532e-01 1.727021e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 856 865 N_Lyso_111 C_Lyso_112 1 1.757910e-03 8.839561e-06 ; 0.413910 8.739824e-02 2.061345e-01 3.835006e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 866 + N_Lyso_111 O_Lyso_112 1 0.000000e+00 2.260787e-07 ; 0.279375 -2.260787e-07 0.000000e+00 1.701526e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 856 867 N_Lyso_111 N_Lyso_113 1 2.279930e-03 6.605697e-06 ; 0.377572 1.967271e-01 7.465528e-01 1.694406e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 856 868 N_Lyso_111 CA_Lyso_113 1 5.356476e-03 4.077885e-05 ; 0.443533 1.758990e-01 8.498090e-02 2.879642e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 856 869 - N_Lyso_111 N_Lyso_114 1 0.000000e+00 9.606238e-07 ; 0.315171 -9.606238e-07 7.614350e-04 1.109000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 856 872 N_Lyso_111 CB_Lyso_114 1 2.230083e-03 1.623488e-05 ; 0.440238 7.658310e-02 6.289735e-03 2.970525e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 856 874 N_Lyso_111 CD1_Lyso_114 1 3.517767e-03 1.210061e-05 ; 0.388529 2.556623e-01 1.973297e-01 2.201825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 876 N_Lyso_111 CD2_Lyso_114 1 3.517767e-03 1.210061e-05 ; 0.388529 2.556623e-01 1.973297e-01 2.201825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 856 877 @@ -48916,6 +55073,7 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_111 N_Lyso_113 1 0.000000e+00 3.424752e-06 ; 0.350391 -3.424752e-06 1.000000e+00 4.687885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 868 CA_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.571980e-05 ; 0.397836 -1.571980e-05 9.999546e-01 2.777014e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 857 869 CA_Lyso_111 C_Lyso_113 1 1.086045e-02 1.490604e-04 ; 0.489312 1.978214e-01 4.594565e-01 1.021072e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 870 + CA_Lyso_111 O_Lyso_113 1 0.000000e+00 2.240783e-06 ; 0.338221 -2.240783e-06 0.000000e+00 2.579098e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 857 871 CA_Lyso_111 N_Lyso_114 1 7.302603e-03 4.749416e-05 ; 0.432043 2.807082e-01 9.779204e-01 4.409940e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 872 CA_Lyso_111 CA_Lyso_114 1 1.482115e-02 2.515989e-04 ; 0.506957 2.182706e-01 9.967926e-01 1.494596e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 873 CA_Lyso_111 CB_Lyso_114 1 7.668296e-03 6.988488e-05 ; 0.457033 2.103558e-01 9.969746e-01 1.740790e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 857 874 @@ -48926,20 +55084,22 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CA_Lyso_111 CE2_Lyso_114 1 2.233991e-03 5.552112e-06 ; 0.368041 2.247214e-01 5.703757e-01 7.553885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 879 CA_Lyso_111 CZ_Lyso_114 1 8.240877e-03 7.715066e-05 ; 0.459086 2.200631e-01 3.624341e-01 5.250107e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 880 CA_Lyso_111 C_Lyso_114 1 6.187050e-03 7.148138e-05 ; 0.475465 1.338796e-01 1.894338e-02 8.341425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 857 881 + CA_Lyso_111 O_Lyso_114 1 0.000000e+00 4.497989e-06 ; 0.358441 -4.497989e-06 0.000000e+00 2.479107e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 857 882 CA_Lyso_111 N_Lyso_115 1 3.630541e-03 3.500905e-05 ; 0.461355 9.412444e-02 8.815050e-03 9.153750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 857 883 CA_Lyso_111 CA_Lyso_115 1 8.220586e-03 2.190287e-04 ; 0.546512 7.713376e-02 1.406117e-02 3.187255e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 884 CA_Lyso_111 CB_Lyso_115 1 0.000000e+00 2.064854e-04 ; 0.493069 -2.064854e-04 5.708477e-03 8.871222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 885 - CA_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.456565e-05 ; 0.395316 -1.456565e-05 7.603150e-04 1.103113e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 887 + CA_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.224617e-05 ; 0.389643 -1.224617e-05 7.603150e-04 1.103113e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 887 CA_Lyso_111 CG_Lyso_118 1 3.252591e-02 7.977947e-04 ; 0.539027 3.315186e-01 8.494177e-01 4.468250e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 857 907 CA_Lyso_111 CD1_Lyso_118 1 1.550075e-02 1.827717e-04 ; 0.477082 3.286524e-01 8.038376e-01 5.906975e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 908 CA_Lyso_111 CD2_Lyso_118 1 1.550075e-02 1.827717e-04 ; 0.477082 3.286524e-01 8.038376e-01 5.906975e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 909 - CA_Lyso_111 CD1_Lyso_133 1 0.000000e+00 3.820972e-05 ; 0.428398 -3.820972e-05 2.669250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 1037 - CA_Lyso_111 CD2_Lyso_133 1 0.000000e+00 3.820972e-05 ; 0.428398 -3.820972e-05 2.669250e-05 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 857 1038 CB_Lyso_111 CA_Lyso_112 1 0.000000e+00 5.032611e-05 ; 0.438345 -5.032611e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 864 CB_Lyso_111 CB_Lyso_112 1 0.000000e+00 2.196662e-05 ; 0.409085 -2.196662e-05 9.948474e-01 7.678967e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 865 CB_Lyso_111 C_Lyso_112 1 0.000000e+00 4.727963e-05 ; 0.436070 -4.727963e-05 6.194510e-01 7.603089e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 866 + CB_Lyso_111 O_Lyso_112 1 0.000000e+00 4.358458e-06 ; 0.357501 -4.358458e-06 0.000000e+00 3.243459e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 867 CB_Lyso_111 N_Lyso_113 1 0.000000e+00 1.024631e-04 ; 0.465101 -1.024631e-04 4.729815e-02 2.323874e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 868 - CB_Lyso_111 CA_Lyso_113 1 0.000000e+00 5.215320e-05 ; 0.439650 -5.215320e-05 1.067500e-05 1.774621e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 869 + CB_Lyso_111 CA_Lyso_113 1 0.000000e+00 2.830154e-05 ; 0.417815 -2.830154e-05 1.067500e-05 1.774621e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 869 + CB_Lyso_111 C_Lyso_113 1 0.000000e+00 7.138390e-06 ; 0.372506 -7.138390e-06 0.000000e+00 2.713552e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 870 + CB_Lyso_111 O_Lyso_113 1 0.000000e+00 3.887248e-06 ; 0.354109 -3.887248e-06 0.000000e+00 3.904917e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 871 CB_Lyso_111 N_Lyso_114 1 0.000000e+00 1.481587e-06 ; 0.326759 -1.481587e-06 3.302720e-03 5.937542e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 872 CB_Lyso_111 CA_Lyso_114 1 0.000000e+00 1.265917e-04 ; 0.473370 -1.265917e-04 6.733881e-02 2.216987e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 873 CB_Lyso_111 CB_Lyso_114 1 1.068368e-02 1.984362e-04 ; 0.514616 1.438007e-01 3.611303e-01 2.269476e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 874 @@ -48949,21 +55109,32 @@ CG2_Lyso_109 CA_Lyso_113 1 0.000000e+00 1.154853e-05 ; 0.387743 -1.154853e- CB_Lyso_111 CE1_Lyso_114 1 5.095032e-03 3.664792e-05 ; 0.439357 1.770862e-01 3.558689e-01 1.178653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 878 CB_Lyso_111 CE2_Lyso_114 1 5.095032e-03 3.664792e-05 ; 0.439357 1.770862e-01 3.558689e-01 1.178653e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 879 CB_Lyso_111 CZ_Lyso_114 1 0.000000e+00 9.264586e-05 ; 0.461214 -9.264586e-05 1.543587e-02 8.881667e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 880 - CB_Lyso_111 C_Lyso_114 1 0.000000e+00 1.959721e-05 ; 0.405213 -1.959721e-05 1.355100e-04 3.604812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 881 - CB_Lyso_111 N_Lyso_115 1 0.000000e+00 1.055043e-05 ; 0.384833 -1.055043e-05 1.102925e-04 7.582075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 858 883 + CB_Lyso_111 C_Lyso_114 1 0.000000e+00 1.488124e-05 ; 0.396023 -1.488124e-05 1.355100e-04 3.604812e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 881 + CB_Lyso_111 O_Lyso_114 1 0.000000e+00 2.854275e-06 ; 0.345110 -2.854275e-06 0.000000e+00 5.809117e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 882 CB_Lyso_111 CA_Lyso_115 1 0.000000e+00 2.175975e-05 ; 0.408763 -2.175975e-05 3.363852e-03 1.219186e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 884 CB_Lyso_111 CB_Lyso_115 1 0.000000e+00 3.825228e-05 ; 0.428438 -3.825228e-05 1.647185e-03 2.249442e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 885 - CB_Lyso_111 OG1_Lyso_115 1 0.000000e+00 4.332621e-06 ; 0.357324 -4.332621e-06 1.194555e-03 8.221070e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 858 886 + CB_Lyso_111 OG1_Lyso_115 1 0.000000e+00 4.168256e-06 ; 0.356175 -4.168256e-06 1.194555e-03 8.221070e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 858 886 + CB_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.208430e-05 ; 0.409267 -2.208430e-05 0.000000e+00 2.303890e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 887 + CB_Lyso_111 CA_Lyso_116 1 0.000000e+00 7.040644e-05 ; 0.450783 -7.040644e-05 0.000000e+00 2.338150e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 891 + CB_Lyso_111 CB_Lyso_116 1 0.000000e+00 3.466187e-05 ; 0.424934 -3.466187e-05 0.000000e+00 2.588285e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 892 + CB_Lyso_111 CG_Lyso_116 1 0.000000e+00 1.423826e-05 ; 0.394568 -1.423826e-05 0.000000e+00 2.611592e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 858 893 + CB_Lyso_111 OD1_Lyso_116 1 0.000000e+00 4.488722e-06 ; 0.358380 -4.488722e-06 0.000000e+00 2.443180e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 858 894 + CB_Lyso_111 ND2_Lyso_116 1 0.000000e+00 1.552763e-05 ; 0.397428 -1.552763e-05 0.000000e+00 5.002320e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 858 895 + CB_Lyso_111 CB_Lyso_117 1 0.000000e+00 3.339052e-05 ; 0.423612 -3.339052e-05 0.000000e+00 1.992802e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 858 900 CB_Lyso_111 CG_Lyso_118 1 3.152694e-02 7.705583e-04 ; 0.538709 3.224766e-01 7.137690e-01 1.096977e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 858 907 CB_Lyso_111 CD1_Lyso_118 1 9.120113e-03 6.744720e-05 ; 0.441395 3.083021e-01 5.433773e-01 1.419720e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 908 CB_Lyso_111 CD2_Lyso_118 1 9.120113e-03 6.744720e-05 ; 0.441395 3.083021e-01 5.433773e-01 1.419720e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 909 - CB_Lyso_111 CD1_Lyso_133 1 0.000000e+00 2.977996e-05 ; 0.419592 -2.977996e-05 2.725275e-04 5.001000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 1037 - CB_Lyso_111 CD2_Lyso_133 1 0.000000e+00 2.977996e-05 ; 0.419592 -2.977996e-05 2.725275e-04 5.001000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 858 1038 CG1_Lyso_111 O_Lyso_111 1 0.000000e+00 2.682062e-06 ; 0.343325 -2.682062e-06 9.990230e-01 9.301974e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 862 CG1_Lyso_111 N_Lyso_112 1 0.000000e+00 5.922826e-06 ; 0.366756 -5.922826e-06 9.972060e-01 9.827394e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 863 CG1_Lyso_111 CA_Lyso_112 1 0.000000e+00 3.425724e-05 ; 0.424518 -3.425724e-05 9.316245e-01 7.717931e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 864 CG1_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.069059e-05 ; 0.420646 -3.069059e-05 8.774134e-02 1.261906e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 865 -CG1_Lyso_111 C_Lyso_112 1 0.000000e+00 6.822144e-06 ; 0.371102 -6.822144e-06 1.162750e-04 3.537314e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 866 +CG1_Lyso_111 C_Lyso_112 1 0.000000e+00 4.307954e-06 ; 0.357154 -4.307954e-06 0.000000e+00 1.730382e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 866 +CG1_Lyso_111 O_Lyso_112 1 0.000000e+00 2.351091e-06 ; 0.339578 -2.351091e-06 0.000000e+00 1.036043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 867 +CG1_Lyso_111 N_Lyso_113 1 0.000000e+00 3.944741e-06 ; 0.354542 -3.944741e-06 0.000000e+00 7.405587e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 868 +CG1_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.246328e-05 ; 0.390214 -1.246328e-05 0.000000e+00 6.941023e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 869 +CG1_Lyso_111 C_Lyso_113 1 0.000000e+00 2.782125e-06 ; 0.344375 -2.782125e-06 0.000000e+00 1.808861e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 870 +CG1_Lyso_111 O_Lyso_113 1 0.000000e+00 3.607477e-06 ; 0.351912 -3.607477e-06 0.000000e+00 2.070774e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 871 +CG1_Lyso_111 N_Lyso_114 1 0.000000e+00 1.671446e-06 ; 0.330059 -1.671446e-06 0.000000e+00 9.058525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 859 872 CG1_Lyso_111 CA_Lyso_114 1 0.000000e+00 9.781442e-06 ; 0.382414 -9.781442e-06 5.300355e-03 1.306579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 873 CG1_Lyso_111 CB_Lyso_114 1 6.131375e-03 6.944564e-05 ; 0.473894 1.353352e-01 2.561910e-01 1.894835e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 874 CG1_Lyso_111 CG_Lyso_114 1 2.697480e-03 2.232805e-05 ; 0.449761 8.147150e-02 3.524742e-02 7.349745e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 875 @@ -48971,19 +55142,33 @@ CG1_Lyso_111 CD1_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e- CG1_Lyso_111 CD2_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e-01 3.422086e-01 1.043716e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 877 CG1_Lyso_111 CE1_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 878 CG1_Lyso_111 CE2_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 879 -CG1_Lyso_111 CZ_Lyso_114 1 0.000000e+00 6.020032e-06 ; 0.367254 -6.020032e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 880 -CG1_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.335489e-05 ; 0.392467 -1.335489e-05 5.081650e-04 2.395100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 906 +CG1_Lyso_111 CZ_Lyso_114 1 0.000000e+00 4.621300e-06 ; 0.359250 -4.621300e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 880 +CG1_Lyso_111 C_Lyso_114 1 0.000000e+00 5.265736e-06 ; 0.363180 -5.265736e-06 0.000000e+00 3.041255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 881 +CG1_Lyso_111 O_Lyso_114 1 0.000000e+00 1.742305e-06 ; 0.331203 -1.742305e-06 0.000000e+00 4.063085e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 882 +CG1_Lyso_111 CA_Lyso_115 1 0.000000e+00 1.318100e-05 ; 0.392039 -1.318100e-05 0.000000e+00 9.122853e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 884 +CG1_Lyso_111 CB_Lyso_115 1 0.000000e+00 1.861928e-05 ; 0.403488 -1.861928e-05 0.000000e+00 2.125923e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 885 +CG1_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.638382e-06 ; 0.352162 -3.638382e-06 0.000000e+00 6.004710e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 859 886 +CG1_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.331337e-05 ; 0.392365 -1.331337e-05 0.000000e+00 1.466947e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 887 +CG1_Lyso_111 CA_Lyso_116 1 0.000000e+00 2.401747e-05 ; 0.412139 -2.401747e-05 0.000000e+00 1.556295e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 891 +CG1_Lyso_111 CB_Lyso_116 1 0.000000e+00 1.210782e-05 ; 0.389274 -1.210782e-05 0.000000e+00 2.012165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 892 +CG1_Lyso_111 CG_Lyso_116 1 0.000000e+00 5.005900e-06 ; 0.361651 -5.005900e-06 0.000000e+00 2.122450e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 859 893 +CG1_Lyso_111 OD1_Lyso_116 1 0.000000e+00 1.589736e-06 ; 0.328683 -1.589736e-06 0.000000e+00 2.092277e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 859 894 +CG1_Lyso_111 ND2_Lyso_116 1 0.000000e+00 5.429961e-06 ; 0.364110 -5.429961e-06 0.000000e+00 3.830932e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 859 895 +CG1_Lyso_111 CB_Lyso_117 1 0.000000e+00 1.170202e-05 ; 0.388170 -1.170202e-05 0.000000e+00 1.597982e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 859 900 CG1_Lyso_111 CG_Lyso_118 1 1.127947e-02 9.579261e-05 ; 0.451690 3.320360e-01 8.579158e-01 1.139947e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 907 CG1_Lyso_111 CD1_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 908 CG1_Lyso_111 CD2_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 909 -CG1_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.098297e-05 ; 0.420979 -3.098297e-05 1.956200e-04 2.547500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 859 1036 -CG1_Lyso_111 CD1_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 1037 -CG1_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 859 1038 CG2_Lyso_111 O_Lyso_111 1 0.000000e+00 2.682062e-06 ; 0.343325 -2.682062e-06 9.990230e-01 9.301974e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 862 CG2_Lyso_111 N_Lyso_112 1 0.000000e+00 5.922826e-06 ; 0.366756 -5.922826e-06 9.972060e-01 9.827394e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 863 CG2_Lyso_111 CA_Lyso_112 1 0.000000e+00 3.425724e-05 ; 0.424518 -3.425724e-05 9.316245e-01 7.717931e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 864 CG2_Lyso_111 CB_Lyso_112 1 0.000000e+00 3.069059e-05 ; 0.420646 -3.069059e-05 8.774134e-02 1.261906e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 865 -CG2_Lyso_111 C_Lyso_112 1 0.000000e+00 6.822144e-06 ; 0.371102 -6.822144e-06 1.162750e-04 3.537314e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 866 +CG2_Lyso_111 C_Lyso_112 1 0.000000e+00 4.307954e-06 ; 0.357154 -4.307954e-06 0.000000e+00 1.730382e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 866 +CG2_Lyso_111 O_Lyso_112 1 0.000000e+00 2.351091e-06 ; 0.339578 -2.351091e-06 0.000000e+00 1.036043e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 867 +CG2_Lyso_111 N_Lyso_113 1 0.000000e+00 3.944741e-06 ; 0.354542 -3.944741e-06 0.000000e+00 7.405587e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 868 +CG2_Lyso_111 CA_Lyso_113 1 0.000000e+00 1.246328e-05 ; 0.390214 -1.246328e-05 0.000000e+00 6.941023e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 869 +CG2_Lyso_111 C_Lyso_113 1 0.000000e+00 2.782125e-06 ; 0.344375 -2.782125e-06 0.000000e+00 1.808861e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 870 +CG2_Lyso_111 O_Lyso_113 1 0.000000e+00 3.607477e-06 ; 0.351912 -3.607477e-06 0.000000e+00 2.070774e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 871 +CG2_Lyso_111 N_Lyso_114 1 0.000000e+00 1.671446e-06 ; 0.330059 -1.671446e-06 0.000000e+00 9.058525e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 860 872 CG2_Lyso_111 CA_Lyso_114 1 0.000000e+00 9.781442e-06 ; 0.382414 -9.781442e-06 5.300355e-03 1.306579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 873 CG2_Lyso_111 CB_Lyso_114 1 6.131375e-03 6.944564e-05 ; 0.473894 1.353352e-01 2.561910e-01 1.894835e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 874 CG2_Lyso_111 CG_Lyso_114 1 2.697480e-03 2.232805e-05 ; 0.449761 8.147150e-02 3.524742e-02 7.349745e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 875 @@ -48991,18 +55176,27 @@ CG2_Lyso_111 CD1_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e- CG2_Lyso_111 CD2_Lyso_114 1 2.875609e-03 1.139811e-05 ; 0.397817 1.813705e-01 3.422086e-01 1.043716e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 877 CG2_Lyso_111 CE1_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 878 CG2_Lyso_111 CE2_Lyso_114 1 2.668909e-03 1.150926e-05 ; 0.403446 1.547249e-01 1.418775e-01 7.225727e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 879 -CG2_Lyso_111 CZ_Lyso_114 1 0.000000e+00 6.020032e-06 ; 0.367254 -6.020032e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 880 -CG2_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.335489e-05 ; 0.392467 -1.335489e-05 5.081650e-04 2.395100e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 906 +CG2_Lyso_111 CZ_Lyso_114 1 0.000000e+00 4.621300e-06 ; 0.359250 -4.621300e-06 2.078275e-04 9.167177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 880 +CG2_Lyso_111 C_Lyso_114 1 0.000000e+00 5.265736e-06 ; 0.363180 -5.265736e-06 0.000000e+00 3.041255e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 881 +CG2_Lyso_111 O_Lyso_114 1 0.000000e+00 1.742305e-06 ; 0.331203 -1.742305e-06 0.000000e+00 4.063085e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 882 +CG2_Lyso_111 CA_Lyso_115 1 0.000000e+00 1.318100e-05 ; 0.392039 -1.318100e-05 0.000000e+00 9.122853e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 884 +CG2_Lyso_111 CB_Lyso_115 1 0.000000e+00 1.861928e-05 ; 0.403488 -1.861928e-05 0.000000e+00 2.125923e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 885 +CG2_Lyso_111 OG1_Lyso_115 1 0.000000e+00 3.638382e-06 ; 0.352162 -3.638382e-06 0.000000e+00 6.004710e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 860 886 +CG2_Lyso_111 CG2_Lyso_115 1 0.000000e+00 1.331337e-05 ; 0.392365 -1.331337e-05 0.000000e+00 1.466947e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 887 +CG2_Lyso_111 CA_Lyso_116 1 0.000000e+00 2.401747e-05 ; 0.412139 -2.401747e-05 0.000000e+00 1.556295e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 891 +CG2_Lyso_111 CB_Lyso_116 1 0.000000e+00 1.210782e-05 ; 0.389274 -1.210782e-05 0.000000e+00 2.012165e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 892 +CG2_Lyso_111 CG_Lyso_116 1 0.000000e+00 5.005900e-06 ; 0.361651 -5.005900e-06 0.000000e+00 2.122450e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 860 893 +CG2_Lyso_111 OD1_Lyso_116 1 0.000000e+00 1.589736e-06 ; 0.328683 -1.589736e-06 0.000000e+00 2.092277e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 860 894 +CG2_Lyso_111 ND2_Lyso_116 1 0.000000e+00 5.429961e-06 ; 0.364110 -5.429961e-06 0.000000e+00 3.830932e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 860 895 +CG2_Lyso_111 CB_Lyso_117 1 0.000000e+00 1.170202e-05 ; 0.388170 -1.170202e-05 0.000000e+00 1.597982e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 860 900 CG2_Lyso_111 CG_Lyso_118 1 1.127947e-02 9.579261e-05 ; 0.451690 3.320360e-01 8.579158e-01 1.139947e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 907 CG2_Lyso_111 CD1_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 908 CG2_Lyso_111 CD2_Lyso_118 1 1.889549e-03 4.829538e-06 ; 0.369764 1.848208e-01 5.048609e-02 1.023532e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 909 -CG2_Lyso_111 CG_Lyso_133 1 0.000000e+00 3.098297e-05 ; 0.420979 -3.098297e-05 1.956200e-04 2.547500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 860 1036 -CG2_Lyso_111 CD1_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 1037 -CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e-06 7.327025e-04 1.621500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 860 1038 C_Lyso_111 O_Lyso_112 1 0.000000e+00 1.185540e-05 ; 0.388591 -1.185540e-05 9.956009e-01 8.428534e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 861 867 C_Lyso_111 N_Lyso_113 1 0.000000e+00 7.385368e-07 ; 0.308341 -7.385368e-07 1.000000e+00 9.169829e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 868 C_Lyso_111 CA_Lyso_113 1 0.000000e+00 2.285294e-06 ; 0.338775 -2.285294e-06 9.999779e-01 5.094396e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 869 C_Lyso_111 C_Lyso_113 1 3.676777e-03 1.807104e-05 ; 0.412337 1.870215e-01 9.693253e-01 2.651774e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 870 + C_Lyso_111 O_Lyso_113 1 0.000000e+00 5.482093e-07 ; 0.300778 -5.482093e-07 0.000000e+00 4.268980e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 861 871 C_Lyso_111 N_Lyso_114 1 1.687770e-03 2.992928e-06 ; 0.347908 2.379416e-01 9.999787e-01 1.026880e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 872 C_Lyso_111 CA_Lyso_114 1 5.843293e-03 3.818222e-05 ; 0.432382 2.235600e-01 9.998948e-01 1.354159e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 873 C_Lyso_111 CB_Lyso_114 1 4.673487e-03 2.410682e-05 ; 0.415671 2.265073e-01 9.921617e-01 1.269600e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 874 @@ -49011,13 +55205,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_111 CD2_Lyso_114 1 2.228072e-03 5.176834e-06 ; 0.363934 2.397364e-01 4.114546e-01 4.081797e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 877 C_Lyso_111 CE1_Lyso_114 1 4.033939e-03 1.954465e-05 ; 0.411355 2.081473e-01 2.344775e-01 4.271890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 878 C_Lyso_111 CE2_Lyso_114 1 4.033939e-03 1.954465e-05 ; 0.411355 2.081473e-01 2.344775e-01 4.271890e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 879 - C_Lyso_111 CZ_Lyso_114 1 0.000000e+00 2.940445e-06 ; 0.345967 -2.940445e-06 1.037540e-03 2.453710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 880 + C_Lyso_111 CZ_Lyso_114 1 0.000000e+00 2.810008e-06 ; 0.344661 -2.810008e-06 1.037540e-03 2.453710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 880 C_Lyso_111 C_Lyso_114 1 3.025063e-03 1.517036e-05 ; 0.413724 1.508040e-01 2.623581e-02 4.274475e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 861 881 C_Lyso_111 N_Lyso_115 1 1.703174e-03 5.231029e-06 ; 0.381260 1.386343e-01 2.075834e-02 5.839500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 861 883 C_Lyso_111 CA_Lyso_115 1 5.028656e-03 4.430847e-05 ; 0.454471 1.426781e-01 2.243810e-02 8.455975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 884 C_Lyso_111 CB_Lyso_115 1 2.765330e-03 2.231390e-05 ; 0.447856 8.567585e-02 1.602778e-02 3.082355e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 885 C_Lyso_111 OG1_Lyso_115 1 5.610528e-04 8.334929e-07 ; 0.337792 9.441598e-02 1.130430e-02 1.837435e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 861 886 - C_Lyso_111 CB_Lyso_118 1 0.000000e+00 1.003759e-05 ; 0.383239 -1.003759e-05 3.142000e-05 2.498500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 861 906 C_Lyso_111 CG_Lyso_118 1 1.030091e-02 7.871521e-05 ; 0.443810 3.370019e-01 9.439421e-01 9.999000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 861 907 C_Lyso_111 CD1_Lyso_118 1 3.806431e-03 1.069686e-05 ; 0.375655 3.386256e-01 9.738992e-01 2.233700e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 861 908 C_Lyso_111 CD2_Lyso_118 1 3.806431e-03 1.069686e-05 ; 0.375655 3.386256e-01 9.738992e-01 2.233700e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 861 909 @@ -49037,7 +55230,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 CD2_Lyso_114 1 5.920609e-04 4.061043e-07 ; 0.296970 2.157920e-01 4.181584e-01 6.576175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 877 O_Lyso_111 CE1_Lyso_114 1 1.832531e-03 4.752542e-06 ; 0.370663 1.766514e-01 1.973273e-01 6.590475e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 878 O_Lyso_111 CE2_Lyso_114 1 1.832531e-03 4.752542e-06 ; 0.370663 1.766514e-01 1.973273e-01 6.590475e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 879 - O_Lyso_111 CZ_Lyso_114 1 0.000000e+00 1.187475e-06 ; 0.320788 -1.187475e-06 2.511750e-04 4.352732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 880 + O_Lyso_111 CZ_Lyso_114 1 0.000000e+00 9.666790e-07 ; 0.315336 -9.666790e-07 2.511750e-04 4.352732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 880 O_Lyso_111 C_Lyso_114 1 1.683114e-03 2.661167e-06 ; 0.341318 2.661308e-01 5.578713e-01 3.330325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 862 881 O_Lyso_111 O_Lyso_114 1 3.303988e-03 1.379220e-05 ; 0.401266 1.978716e-01 7.182151e-01 1.594583e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 862 882 O_Lyso_111 N_Lyso_115 1 2.679105e-04 1.110301e-07 ; 0.273050 1.616140e-01 3.230226e-02 1.101382e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 862 883 @@ -49046,9 +55239,8 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 OG1_Lyso_115 1 1.056827e-04 3.303276e-08 ; 0.260509 8.452838e-02 1.814746e-02 3.567915e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 862 886 O_Lyso_111 CG2_Lyso_115 1 0.000000e+00 2.511429e-06 ; 0.341450 -2.511429e-06 5.280335e-03 6.847590e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 862 887 O_Lyso_111 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 889 - O_Lyso_111 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 894 + O_Lyso_111 OD1_Lyso_116 1 0.000000e+00 3.023922e-06 ; 0.346775 -3.023922e-06 0.000000e+00 1.518047e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 862 894 O_Lyso_111 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 897 - O_Lyso_111 OG_Lyso_117 1 0.000000e+00 5.784679e-07 ; 0.302127 -5.784679e-07 3.000000e-05 1.134600e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 862 901 O_Lyso_111 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 862 903 O_Lyso_111 CG_Lyso_118 1 2.908356e-03 6.236104e-06 ; 0.359096 3.390953e-01 9.827416e-01 1.255825e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 862 907 O_Lyso_111 CD1_Lyso_118 1 1.174142e-03 1.016514e-06 ; 0.308720 3.390535e-01 9.819518e-01 2.108600e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 862 908 @@ -49113,12 +55305,14 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_111 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 862 1284 N_Lyso_112 CA_Lyso_113 1 0.000000e+00 2.739384e-06 ; 0.343931 -2.739384e-06 9.999702e-01 9.502424e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 869 N_Lyso_112 C_Lyso_113 1 0.000000e+00 2.052677e-06 ; 0.335758 -2.052677e-06 6.258721e-02 4.001991e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 870 + N_Lyso_112 O_Lyso_113 1 0.000000e+00 2.774121e-07 ; 0.284180 -2.774121e-07 0.000000e+00 3.291005e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 863 871 N_Lyso_112 N_Lyso_114 1 2.468893e-03 8.729376e-06 ; 0.390313 1.745667e-01 4.297109e-01 1.493920e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 863 872 N_Lyso_112 CA_Lyso_114 1 5.515978e-03 6.182855e-05 ; 0.473073 1.230257e-01 8.371331e-02 7.846427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 873 - N_Lyso_112 CB_Lyso_114 1 0.000000e+00 5.849559e-06 ; 0.366376 -5.849559e-06 8.507250e-05 4.071410e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 874 - N_Lyso_112 CD1_Lyso_114 1 0.000000e+00 2.299209e-06 ; 0.338947 -2.299209e-06 9.087000e-05 2.810525e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 876 - N_Lyso_112 CD2_Lyso_114 1 0.000000e+00 2.299209e-06 ; 0.338947 -2.299209e-06 9.087000e-05 2.810525e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 877 - N_Lyso_112 N_Lyso_115 1 0.000000e+00 1.560445e-06 ; 0.328174 -1.560445e-06 8.600000e-06 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 863 883 + N_Lyso_112 CB_Lyso_114 1 0.000000e+00 4.259721e-06 ; 0.356819 -4.259721e-06 8.507250e-05 4.071410e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 863 874 + N_Lyso_112 CD1_Lyso_114 1 0.000000e+00 1.637778e-06 ; 0.329499 -1.637778e-06 1.643500e-05 2.528437e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 876 + N_Lyso_112 CD2_Lyso_114 1 0.000000e+00 1.637778e-06 ; 0.329499 -1.637778e-06 1.643500e-05 2.528437e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 877 + N_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.576887e-06 ; 0.328461 -1.576887e-06 0.000000e+00 1.941480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 878 + N_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.576887e-06 ; 0.328461 -1.576887e-06 0.000000e+00 1.941480e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 863 879 N_Lyso_112 CB_Lyso_115 1 2.715406e-03 2.397413e-05 ; 0.454623 7.688944e-02 8.042150e-03 1.831510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 885 N_Lyso_112 OG1_Lyso_115 1 8.573150e-04 1.688230e-06 ; 0.354037 1.088402e-01 1.170048e-02 1.185002e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 863 886 N_Lyso_112 CG_Lyso_118 1 1.161039e-02 1.139747e-04 ; 0.462729 2.956822e-01 4.262237e-01 6.904750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 863 907 @@ -49129,9 +55323,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_112 N_Lyso_114 1 0.000000e+00 6.471425e-06 ; 0.369474 -6.471425e-06 1.000000e+00 3.767976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 864 872 CA_Lyso_112 CA_Lyso_114 1 0.000000e+00 4.624002e-05 ; 0.435263 -4.624002e-05 1.000000e+00 3.780709e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 873 CA_Lyso_112 CB_Lyso_114 1 5.993084e-03 1.212251e-04 ; 0.521984 7.407101e-02 8.050572e-01 1.935608e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 874 - CA_Lyso_112 CG_Lyso_114 1 0.000000e+00 1.750732e-05 ; 0.401422 -1.750732e-05 1.184000e-05 4.350581e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 875 + CA_Lyso_112 CG_Lyso_114 1 0.000000e+00 7.928571e-06 ; 0.375779 -7.928571e-06 1.184000e-05 4.350581e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 875 CA_Lyso_112 CD1_Lyso_114 1 0.000000e+00 9.985692e-06 ; 0.383073 -9.985692e-06 2.767892e-03 5.397216e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 876 CA_Lyso_112 CD2_Lyso_114 1 0.000000e+00 9.985692e-06 ; 0.383073 -9.985692e-06 2.767892e-03 5.397216e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 877 + CA_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.058885e-05 ; 0.384950 -1.058885e-05 0.000000e+00 3.386829e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 878 + CA_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.058885e-05 ; 0.384950 -1.058885e-05 0.000000e+00 3.386829e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 879 + CA_Lyso_112 CZ_Lyso_114 1 0.000000e+00 7.635328e-06 ; 0.374601 -7.635328e-06 0.000000e+00 1.711009e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 880 CA_Lyso_112 C_Lyso_114 1 5.174754e-03 6.804886e-05 ; 0.485835 9.837814e-02 3.944640e-01 5.941061e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 881 CA_Lyso_112 O_Lyso_114 1 0.000000e+00 3.095381e-06 ; 0.347450 -3.095381e-06 1.515107e-03 6.405599e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 882 CA_Lyso_112 N_Lyso_115 1 4.031450e-03 2.916569e-05 ; 0.439780 1.393126e-01 1.528300e-01 1.047074e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 864 883 @@ -49139,17 +55336,46 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_112 CB_Lyso_115 1 3.773102e-03 4.095026e-05 ; 0.470536 8.691215e-02 2.024537e-01 3.801923e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 885 CA_Lyso_112 OG1_Lyso_115 1 0.000000e+00 5.735738e-07 ; 0.301913 -5.735738e-07 5.415247e-02 1.700859e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 864 886 CA_Lyso_112 CG2_Lyso_115 1 4.008832e-03 2.969771e-05 ; 0.441520 1.352859e-01 4.174606e-01 3.090543e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 887 - CA_Lyso_112 CA_Lyso_118 1 0.000000e+00 8.048957e-05 ; 0.455839 -8.048957e-05 3.246050e-04 1.079450e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 905 + CA_Lyso_112 C_Lyso_115 1 0.000000e+00 1.336322e-05 ; 0.392488 -1.336322e-05 0.000000e+00 1.684270e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 888 + CA_Lyso_112 O_Lyso_115 1 0.000000e+00 4.700649e-06 ; 0.359760 -4.700649e-06 0.000000e+00 3.411405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 889 + CA_Lyso_112 CA_Lyso_116 1 0.000000e+00 6.836374e-05 ; 0.449679 -6.836374e-05 0.000000e+00 1.906937e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 891 + CA_Lyso_112 CB_Lyso_116 1 0.000000e+00 3.538404e-05 ; 0.425664 -3.538404e-05 0.000000e+00 3.002695e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 892 + CA_Lyso_112 CG_Lyso_116 1 0.000000e+00 1.322125e-05 ; 0.392138 -1.322125e-05 0.000000e+00 1.568572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 864 893 + CA_Lyso_112 OD1_Lyso_116 1 0.000000e+00 4.235778e-06 ; 0.356652 -4.235778e-06 0.000000e+00 1.640283e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 864 894 + CA_Lyso_112 ND2_Lyso_116 1 0.000000e+00 1.529606e-05 ; 0.396931 -1.529606e-05 0.000000e+00 4.453860e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 864 895 + CA_Lyso_112 CB_Lyso_117 1 0.000000e+00 3.226721e-05 ; 0.422406 -3.226721e-05 0.000000e+00 1.581750e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 900 CA_Lyso_112 CB_Lyso_118 1 2.365069e-02 5.030704e-04 ; 0.526378 2.779707e-01 3.031255e-01 1.126425e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 864 906 CA_Lyso_112 CG_Lyso_118 1 1.036835e-02 7.953449e-05 ; 0.444093 3.379119e-01 9.606166e-01 6.867025e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 864 907 CA_Lyso_112 CD1_Lyso_118 1 1.668377e-03 2.056527e-06 ; 0.327446 3.383717e-01 9.691528e-01 7.916425e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 908 CA_Lyso_112 CD2_Lyso_118 1 1.668377e-03 2.056527e-06 ; 0.327446 3.383717e-01 9.691528e-01 7.916425e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 864 909 CB_Lyso_112 CA_Lyso_113 1 0.000000e+00 1.908534e-05 ; 0.404320 -1.908534e-05 1.000000e+00 9.999973e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 869 - CB_Lyso_112 C_Lyso_113 1 0.000000e+00 8.081069e-06 ; 0.376376 -8.081069e-06 1.095750e-05 4.318101e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 870 - CB_Lyso_112 CA_Lyso_115 1 0.000000e+00 1.717647e-05 ; 0.400785 -1.717647e-05 9.704250e-04 3.058086e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 884 + CB_Lyso_112 C_Lyso_113 1 0.000000e+00 4.556625e-06 ; 0.358829 -4.556625e-06 1.095750e-05 4.318101e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 870 + CB_Lyso_112 O_Lyso_113 1 0.000000e+00 1.586945e-06 ; 0.328635 -1.586945e-06 0.000000e+00 2.453857e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 871 + CB_Lyso_112 N_Lyso_114 1 0.000000e+00 2.911410e-06 ; 0.345681 -2.911410e-06 0.000000e+00 1.934475e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 865 872 + CB_Lyso_112 CA_Lyso_114 1 0.000000e+00 2.280942e-05 ; 0.410371 -2.280942e-05 0.000000e+00 1.915462e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 873 + CB_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.119324e-05 ; 0.386735 -1.119324e-05 0.000000e+00 1.081106e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 874 + CB_Lyso_112 CG_Lyso_114 1 0.000000e+00 3.352615e-06 ; 0.349770 -3.352615e-06 0.000000e+00 3.892426e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 875 + CB_Lyso_112 CD1_Lyso_114 1 0.000000e+00 7.941433e-06 ; 0.375830 -7.941433e-06 0.000000e+00 4.053530e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 876 + CB_Lyso_112 CD2_Lyso_114 1 0.000000e+00 7.941433e-06 ; 0.375830 -7.941433e-06 0.000000e+00 4.053530e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 877 + CB_Lyso_112 CE1_Lyso_114 1 0.000000e+00 7.593307e-06 ; 0.374429 -7.593307e-06 0.000000e+00 2.882220e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 878 + CB_Lyso_112 CE2_Lyso_114 1 0.000000e+00 7.593307e-06 ; 0.374429 -7.593307e-06 0.000000e+00 2.882220e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 879 + CB_Lyso_112 CZ_Lyso_114 1 0.000000e+00 5.128512e-06 ; 0.362381 -5.128512e-06 0.000000e+00 1.891900e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 880 + CB_Lyso_112 C_Lyso_114 1 0.000000e+00 3.351119e-06 ; 0.349757 -3.351119e-06 0.000000e+00 5.040261e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 881 + CB_Lyso_112 O_Lyso_114 1 0.000000e+00 2.445475e-06 ; 0.340693 -2.445475e-06 0.000000e+00 6.356086e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 882 + CB_Lyso_112 N_Lyso_115 1 0.000000e+00 1.145090e-06 ; 0.319818 -1.145090e-06 0.000000e+00 9.801960e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 865 883 + CB_Lyso_112 CA_Lyso_115 1 0.000000e+00 1.574229e-05 ; 0.397883 -1.574229e-05 9.704250e-04 3.058086e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 884 CB_Lyso_112 CB_Lyso_115 1 0.000000e+00 1.506169e-04 ; 0.480274 -1.506169e-04 2.310558e-02 3.050081e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 885 CB_Lyso_112 OG1_Lyso_115 1 0.000000e+00 2.059592e-05 ; 0.406894 -2.059592e-05 1.772974e-02 1.418235e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 865 886 CB_Lyso_112 CG2_Lyso_115 1 0.000000e+00 5.788729e-05 ; 0.443488 -5.788729e-05 1.065540e-02 2.587518e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 887 + CB_Lyso_112 C_Lyso_115 1 0.000000e+00 4.978351e-06 ; 0.361485 -4.978351e-06 0.000000e+00 2.043032e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 888 + CB_Lyso_112 O_Lyso_115 1 0.000000e+00 1.709427e-06 ; 0.330677 -1.709427e-06 0.000000e+00 3.521612e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 889 + CB_Lyso_112 CA_Lyso_116 1 0.000000e+00 2.670151e-05 ; 0.415794 -2.670151e-05 0.000000e+00 3.261107e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 891 + CB_Lyso_112 CB_Lyso_116 1 0.000000e+00 1.363868e-05 ; 0.393155 -1.363868e-05 0.000000e+00 4.800095e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 892 + CB_Lyso_112 CG_Lyso_116 1 0.000000e+00 5.540604e-06 ; 0.364723 -5.540604e-06 0.000000e+00 4.449437e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 865 893 + CB_Lyso_112 OD1_Lyso_116 1 0.000000e+00 1.748142e-06 ; 0.331295 -1.748142e-06 0.000000e+00 4.167580e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 865 894 + CB_Lyso_112 ND2_Lyso_116 1 0.000000e+00 6.579463e-06 ; 0.369984 -6.579463e-06 0.000000e+00 7.418322e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 865 895 + CB_Lyso_112 CB_Lyso_117 1 0.000000e+00 1.271612e-05 ; 0.390867 -1.271612e-05 0.000000e+00 2.842500e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 865 900 + CB_Lyso_112 OG_Lyso_117 1 0.000000e+00 2.185380e-06 ; 0.337516 -2.185380e-06 0.000000e+00 2.027690e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 865 901 CB_Lyso_112 CG_Lyso_118 1 1.756963e-02 2.986180e-04 ; 0.507059 2.584338e-01 2.081389e-01 9.529875e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 865 907 CB_Lyso_112 CD1_Lyso_118 1 2.243689e-03 7.584198e-06 ; 0.387398 1.659418e-01 3.510755e-02 6.932950e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 908 CB_Lyso_112 CD2_Lyso_118 1 2.243689e-03 7.584198e-06 ; 0.387398 1.659418e-01 3.510755e-02 6.932950e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 865 909 @@ -49157,16 +55383,21 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_112 N_Lyso_114 1 0.000000e+00 1.174797e-06 ; 0.320502 -1.174797e-06 1.000000e+00 9.412128e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 866 872 C_Lyso_112 CA_Lyso_114 1 0.000000e+00 6.402172e-06 ; 0.369142 -6.402172e-06 9.999968e-01 6.739460e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 873 C_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.348463e-05 ; 0.392784 -1.348463e-05 4.704410e-01 1.740300e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 874 - C_Lyso_112 CD1_Lyso_114 1 0.000000e+00 4.593672e-06 ; 0.359071 -4.593672e-06 2.402500e-06 4.153618e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 876 - C_Lyso_112 CD2_Lyso_114 1 0.000000e+00 4.593672e-06 ; 0.359071 -4.593672e-06 2.402500e-06 4.153618e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 877 + C_Lyso_112 CG_Lyso_114 1 0.000000e+00 1.382029e-06 ; 0.324870 -1.382029e-06 0.000000e+00 2.790177e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 875 + C_Lyso_112 CD1_Lyso_114 1 0.000000e+00 2.039690e-06 ; 0.335581 -2.039690e-06 0.000000e+00 4.236484e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 876 + C_Lyso_112 CD2_Lyso_114 1 0.000000e+00 2.039690e-06 ; 0.335581 -2.039690e-06 0.000000e+00 4.236484e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 877 + C_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.395448e-06 ; 0.325132 -1.395448e-06 0.000000e+00 1.843806e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 878 + C_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.395448e-06 ; 0.325132 -1.395448e-06 0.000000e+00 1.843806e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 879 + C_Lyso_112 CZ_Lyso_114 1 0.000000e+00 8.021272e-07 ; 0.310470 -8.021272e-07 0.000000e+00 5.848100e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 880 C_Lyso_112 C_Lyso_114 1 2.459705e-03 1.296708e-05 ; 0.417183 1.166444e-01 6.679644e-01 7.078793e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 866 881 - C_Lyso_112 O_Lyso_114 1 0.000000e+00 6.863239e-07 ; 0.306463 -6.863239e-07 5.954300e-04 5.380487e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 882 + C_Lyso_112 O_Lyso_114 1 0.000000e+00 5.746244e-07 ; 0.301959 -5.746244e-07 5.954300e-04 5.380487e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 882 C_Lyso_112 N_Lyso_115 1 2.524858e-03 7.926750e-06 ; 0.382657 2.010568e-01 5.668487e-01 1.183699e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 866 883 C_Lyso_112 CA_Lyso_115 1 7.904202e-03 7.501081e-05 ; 0.460127 2.082247e-01 8.264780e-01 1.503500e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 884 C_Lyso_112 CB_Lyso_115 1 4.961183e-03 3.922105e-05 ; 0.446330 1.568886e-01 4.648619e-01 2.270965e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 885 C_Lyso_112 OG1_Lyso_115 1 5.675449e-04 6.790889e-07 ; 0.325827 1.185807e-01 1.183750e-01 1.208606e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 866 886 C_Lyso_112 CG2_Lyso_115 1 3.052340e-03 1.342740e-05 ; 0.404787 1.734658e-01 5.649424e-01 2.006114e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 887 - C_Lyso_112 CB_Lyso_118 1 0.000000e+00 6.829929e-06 ; 0.371137 -6.829929e-06 8.632600e-04 1.794750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 906 + C_Lyso_112 O_Lyso_115 1 0.000000e+00 8.850167e-07 ; 0.313025 -8.850167e-07 0.000000e+00 2.281240e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 866 889 + C_Lyso_112 CB_Lyso_116 1 0.000000e+00 6.393677e-06 ; 0.369102 -6.393677e-06 0.000000e+00 1.532560e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 866 892 C_Lyso_112 CG_Lyso_118 1 1.260867e-02 1.211148e-04 ; 0.461057 3.281569e-01 7.962094e-01 1.134175e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 866 907 C_Lyso_112 CD1_Lyso_118 1 2.621283e-03 5.108537e-06 ; 0.353425 3.362570e-01 9.305073e-01 2.919000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 908 C_Lyso_112 CD2_Lyso_118 1 2.621283e-03 5.108537e-06 ; 0.353425 3.362570e-01 9.305073e-01 2.919000e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 866 909 @@ -49176,6 +55407,12 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 N_Lyso_114 1 0.000000e+00 8.496884e-07 ; 0.311964 -8.496884e-07 9.975867e-01 5.001146e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 867 872 O_Lyso_112 CA_Lyso_114 1 0.000000e+00 3.067728e-06 ; 0.347191 -3.067728e-06 9.812719e-01 3.110171e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 873 O_Lyso_112 CB_Lyso_114 1 0.000000e+00 1.221126e-06 ; 0.321536 -1.221126e-06 3.068242e-03 5.530075e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 874 + O_Lyso_112 CG_Lyso_114 1 0.000000e+00 5.001380e-07 ; 0.298486 -5.001380e-07 0.000000e+00 2.302506e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 875 + O_Lyso_112 CD1_Lyso_114 1 0.000000e+00 1.737467e-06 ; 0.331126 -1.737467e-06 0.000000e+00 4.066009e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 876 + O_Lyso_112 CD2_Lyso_114 1 0.000000e+00 1.737467e-06 ; 0.331126 -1.737467e-06 0.000000e+00 4.066009e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 877 + O_Lyso_112 CE1_Lyso_114 1 0.000000e+00 1.517012e-06 ; 0.327403 -1.517012e-06 0.000000e+00 3.080764e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 878 + O_Lyso_112 CE2_Lyso_114 1 0.000000e+00 1.517012e-06 ; 0.327403 -1.517012e-06 0.000000e+00 3.080764e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 879 + O_Lyso_112 CZ_Lyso_114 1 0.000000e+00 6.963400e-07 ; 0.306833 -6.963400e-07 0.000000e+00 1.684389e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 880 O_Lyso_112 C_Lyso_114 1 1.356756e-03 3.091651e-06 ; 0.362756 1.488515e-01 5.602671e-01 3.194827e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 881 O_Lyso_112 O_Lyso_114 1 0.000000e+00 5.196562e-05 ; 0.439518 -5.196562e-05 2.636321e-01 1.592181e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 882 O_Lyso_112 N_Lyso_115 1 6.582204e-04 5.019142e-07 ; 0.302257 2.158009e-01 7.842765e-01 1.233182e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 867 883 @@ -49183,12 +55420,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 CB_Lyso_115 1 1.185512e-03 1.990614e-06 ; 0.344757 1.765083e-01 8.785158e-01 2.942215e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 885 O_Lyso_112 OG1_Lyso_115 1 1.633167e-04 4.579391e-08 ; 0.255837 1.456107e-01 3.064373e-01 1.859846e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 867 886 O_Lyso_112 CG2_Lyso_115 1 4.776974e-04 3.317927e-07 ; 0.297590 1.719407e-01 6.585656e-01 2.408214e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 887 - O_Lyso_112 C_Lyso_115 1 0.000000e+00 1.332078e-06 ; 0.323875 -1.332078e-06 3.112250e-05 1.693227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 888 - O_Lyso_112 O_Lyso_115 1 0.000000e+00 8.486861e-06 ; 0.377916 -8.486861e-06 1.898750e-04 1.935161e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 889 - O_Lyso_112 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 894 + O_Lyso_112 C_Lyso_115 1 0.000000e+00 8.473404e-07 ; 0.311892 -8.473404e-07 3.112250e-05 1.693227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 867 888 + O_Lyso_112 O_Lyso_115 1 0.000000e+00 7.557560e-06 ; 0.374282 -7.557560e-06 1.898750e-04 1.935161e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 889 + O_Lyso_112 CB_Lyso_116 1 0.000000e+00 2.097380e-06 ; 0.336362 -2.097380e-06 0.000000e+00 1.878585e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 892 + O_Lyso_112 OD1_Lyso_116 1 0.000000e+00 3.523864e-06 ; 0.351225 -3.523864e-06 0.000000e+00 4.516392e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 867 894 + O_Lyso_112 ND2_Lyso_116 1 0.000000e+00 8.745690e-07 ; 0.312716 -8.745690e-07 0.000000e+00 2.107030e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 867 895 O_Lyso_112 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 897 O_Lyso_112 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 867 903 - O_Lyso_112 CB_Lyso_118 1 0.000000e+00 2.051995e-06 ; 0.335749 -2.051995e-06 1.280575e-03 2.152500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 867 906 O_Lyso_112 CG_Lyso_118 1 6.634619e-03 3.594006e-05 ; 0.419077 3.061915e-01 5.217515e-01 1.892450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 867 907 O_Lyso_112 CD1_Lyso_118 1 1.266743e-03 1.202296e-06 ; 0.313488 3.336613e-01 8.851724e-01 3.372850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 908 O_Lyso_112 CD2_Lyso_118 1 1.266743e-03 1.202296e-06 ; 0.313488 3.336613e-01 8.851724e-01 3.372850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 867 909 @@ -49252,10 +55490,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_112 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 867 1284 N_Lyso_113 CA_Lyso_114 1 0.000000e+00 6.101109e-06 ; 0.367664 -6.101109e-06 9.999999e-01 9.998390e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 873 N_Lyso_113 CB_Lyso_114 1 0.000000e+00 6.197515e-06 ; 0.368144 -6.197515e-06 5.614021e-01 2.831868e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 868 874 - N_Lyso_113 CG_Lyso_114 1 0.000000e+00 9.121454e-07 ; 0.313814 -9.121454e-07 9.045025e-04 3.051275e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 875 + N_Lyso_113 CG_Lyso_114 1 0.000000e+00 8.048108e-07 ; 0.310557 -8.048108e-07 9.045025e-04 3.051275e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 875 N_Lyso_113 CD1_Lyso_114 1 0.000000e+00 8.025393e-06 ; 0.376160 -8.025393e-06 2.771593e-02 4.075263e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 876 N_Lyso_113 CD2_Lyso_114 1 0.000000e+00 8.025393e-06 ; 0.376160 -8.025393e-06 2.771593e-02 4.075263e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 877 + N_Lyso_113 CE1_Lyso_114 1 0.000000e+00 5.125974e-07 ; 0.299099 -5.125974e-07 0.000000e+00 6.827930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 878 + N_Lyso_113 CE2_Lyso_114 1 0.000000e+00 5.125974e-07 ; 0.299099 -5.125974e-07 0.000000e+00 6.827930e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 879 N_Lyso_113 C_Lyso_114 1 0.000000e+00 2.388061e-06 ; 0.340019 -2.388061e-06 6.964402e-02 7.530088e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 868 881 + N_Lyso_113 O_Lyso_114 1 0.000000e+00 2.464949e-07 ; 0.281396 -2.464949e-07 0.000000e+00 2.542581e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 868 882 N_Lyso_113 N_Lyso_115 1 0.000000e+00 1.366342e-06 ; 0.324561 -1.366342e-06 4.075844e-02 1.128299e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 868 883 N_Lyso_113 CA_Lyso_115 1 3.626968e-03 3.960409e-05 ; 0.471013 8.304003e-02 2.662673e-02 5.387095e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 884 N_Lyso_113 CB_Lyso_115 1 0.000000e+00 1.233968e-05 ; 0.389890 -1.233968e-05 2.277771e-02 9.360510e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 868 885 @@ -49269,15 +55510,24 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_113 CD2_Lyso_114 1 0.000000e+00 1.814096e-05 ; 0.402614 -1.814096e-05 4.333050e-01 3.256813e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 877 CA_Lyso_113 CE1_Lyso_114 1 0.000000e+00 3.671353e-05 ; 0.426975 -3.671353e-05 2.538577e-02 8.773950e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 878 CA_Lyso_113 CE2_Lyso_114 1 0.000000e+00 3.671353e-05 ; 0.426975 -3.671353e-05 2.538577e-02 8.773950e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 879 - CA_Lyso_113 CZ_Lyso_114 1 0.000000e+00 3.741227e-06 ; 0.352981 -3.741227e-06 5.507650e-04 1.623332e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 880 + CA_Lyso_113 CZ_Lyso_114 1 0.000000e+00 2.810176e-06 ; 0.344663 -2.810176e-06 5.507650e-04 1.623332e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 880 CA_Lyso_113 C_Lyso_114 1 0.000000e+00 6.854269e-06 ; 0.371247 -6.854269e-06 9.999675e-01 9.999868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 881 - CA_Lyso_113 O_Lyso_114 1 0.000000e+00 2.311837e-06 ; 0.339102 -2.311837e-06 5.001150e-04 4.198299e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 882 + CA_Lyso_113 O_Lyso_114 1 0.000000e+00 1.985827e-06 ; 0.334833 -1.985827e-06 5.001150e-04 4.198299e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 882 CA_Lyso_113 N_Lyso_115 1 0.000000e+00 2.726538e-06 ; 0.343796 -2.726538e-06 9.986049e-01 3.122582e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 869 883 CA_Lyso_113 CA_Lyso_115 1 3.687260e-03 4.842888e-05 ; 0.485736 7.018481e-02 9.962996e-01 2.581413e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 884 CA_Lyso_113 CB_Lyso_115 1 5.670699e-03 8.161215e-05 ; 0.493196 9.850501e-02 9.596766e-01 1.441854e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 885 CA_Lyso_113 OG1_Lyso_115 1 1.151461e-03 3.207034e-06 ; 0.375096 1.033557e-01 3.254050e-01 4.453312e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 869 886 CA_Lyso_113 CG2_Lyso_115 1 2.073999e-03 1.053082e-05 ; 0.414581 1.021162e-01 5.758198e-01 8.070576e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 887 - CA_Lyso_113 ND2_Lyso_116 1 0.000000e+00 1.208553e-05 ; 0.389214 -1.208553e-05 2.803000e-05 5.923823e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 869 895 + CA_Lyso_113 C_Lyso_115 1 0.000000e+00 2.055264e-06 ; 0.335794 -2.055264e-06 0.000000e+00 7.917507e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 888 + CA_Lyso_113 O_Lyso_115 1 0.000000e+00 1.135042e-06 ; 0.319583 -1.135042e-06 0.000000e+00 1.776549e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 889 + CA_Lyso_113 N_Lyso_116 1 0.000000e+00 4.217085e-06 ; 0.356520 -4.217085e-06 0.000000e+00 3.773895e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 869 890 + CA_Lyso_113 CA_Lyso_116 1 0.000000e+00 1.616359e-05 ; 0.398760 -1.616359e-05 0.000000e+00 9.775055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 891 + CA_Lyso_113 CB_Lyso_116 1 0.000000e+00 1.149789e-05 ; 0.387601 -1.149789e-05 0.000000e+00 9.191312e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 869 892 + CA_Lyso_113 CG_Lyso_116 1 0.000000e+00 7.560629e-06 ; 0.374294 -7.560629e-06 0.000000e+00 5.115690e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 893 + CA_Lyso_113 OD1_Lyso_116 1 0.000000e+00 2.351783e-06 ; 0.339586 -2.351783e-06 0.000000e+00 4.289930e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 894 + CA_Lyso_113 ND2_Lyso_116 1 0.000000e+00 8.273138e-06 ; 0.377114 -8.273138e-06 2.803000e-05 5.923823e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 869 895 + CA_Lyso_113 C_Lyso_116 1 0.000000e+00 6.343546e-06 ; 0.368860 -6.343546e-06 0.000000e+00 1.455222e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 869 896 + CA_Lyso_113 O_Lyso_116 1 0.000000e+00 2.173979e-06 ; 0.337369 -2.173979e-06 0.000000e+00 2.408845e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 869 897 CA_Lyso_113 CG_Lyso_118 1 7.086833e-03 1.554176e-04 ; 0.529064 8.078749e-02 6.819747e-03 9.526625e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 869 907 CA_Lyso_113 CD1_Lyso_118 1 1.238454e-02 1.571700e-04 ; 0.482964 2.439665e-01 1.575618e-01 8.547700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 908 CA_Lyso_113 CD2_Lyso_118 1 1.238454e-02 1.571700e-04 ; 0.482964 2.439665e-01 1.575618e-01 8.547700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 869 909 @@ -49293,9 +55543,14 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- C_Lyso_113 CB_Lyso_115 1 0.000000e+00 6.889218e-06 ; 0.371405 -6.889218e-06 9.973836e-01 3.032978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 885 C_Lyso_113 OG1_Lyso_115 1 8.818644e-04 1.737150e-06 ; 0.354057 1.119196e-01 5.301573e-01 6.153122e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 870 886 C_Lyso_113 CG2_Lyso_115 1 0.000000e+00 3.190973e-06 ; 0.348332 -3.190973e-06 5.800237e-01 1.508400e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 887 - C_Lyso_113 N_Lyso_116 1 0.000000e+00 2.353059e-06 ; 0.339601 -2.353059e-06 7.400000e-07 7.766985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 870 890 + C_Lyso_113 C_Lyso_115 1 0.000000e+00 1.469988e-06 ; 0.326545 -1.469988e-06 0.000000e+00 3.481803e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 870 888 + C_Lyso_113 O_Lyso_115 1 0.000000e+00 5.738920e-07 ; 0.301927 -5.738920e-07 0.000000e+00 3.238183e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 870 889 + C_Lyso_113 N_Lyso_116 1 0.000000e+00 6.071057e-07 ; 0.303346 -6.071057e-07 7.400000e-07 7.766985e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 870 890 + C_Lyso_113 CA_Lyso_116 1 0.000000e+00 5.330863e-06 ; 0.363552 -5.330863e-06 0.000000e+00 9.817790e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 891 + C_Lyso_113 CB_Lyso_116 1 0.000000e+00 2.877289e-06 ; 0.345341 -2.877289e-06 0.000000e+00 6.801377e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 870 892 C_Lyso_113 CG_Lyso_116 1 0.000000e+00 2.759948e-06 ; 0.344145 -2.759948e-06 1.537107e-03 2.307600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 870 893 - C_Lyso_113 ND2_Lyso_116 1 0.000000e+00 3.189102e-06 ; 0.348315 -3.189102e-06 1.006592e-03 4.468740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 870 895 + C_Lyso_113 ND2_Lyso_116 1 0.000000e+00 3.046704e-06 ; 0.346992 -3.046704e-06 1.006592e-03 4.468740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 870 895 + C_Lyso_113 O_Lyso_116 1 0.000000e+00 8.673221e-07 ; 0.312499 -8.673221e-07 0.000000e+00 1.983227e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 870 897 C_Lyso_113 CG_Lyso_118 1 9.831911e-03 1.411598e-04 ; 0.492998 1.712004e-01 3.884604e-02 3.765025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 870 907 C_Lyso_113 CD1_Lyso_118 1 7.499604e-03 5.816448e-05 ; 0.444908 2.417458e-01 1.509705e-01 4.679400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 908 C_Lyso_113 CD2_Lyso_118 1 7.499604e-03 5.816448e-05 ; 0.444908 2.417458e-01 1.509705e-01 4.679400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 870 909 @@ -49306,7 +55561,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_113 CD2_Lyso_114 1 0.000000e+00 8.551938e-06 ; 0.378157 -8.551938e-06 1.751085e-01 2.642703e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 877 O_Lyso_113 CE1_Lyso_114 1 0.000000e+00 6.597782e-07 ; 0.305457 -6.597782e-07 3.416277e-03 5.801476e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 878 O_Lyso_113 CE2_Lyso_114 1 0.000000e+00 6.597782e-07 ; 0.305457 -6.597782e-07 3.416277e-03 5.801476e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 879 - O_Lyso_113 CZ_Lyso_114 1 0.000000e+00 8.796133e-07 ; 0.312865 -8.796133e-07 5.988750e-05 1.929072e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 880 + O_Lyso_113 CZ_Lyso_114 1 0.000000e+00 4.776064e-07 ; 0.297342 -4.776064e-07 5.988750e-05 1.929072e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 880 O_Lyso_113 C_Lyso_114 1 0.000000e+00 1.821033e-06 ; 0.332425 -1.821033e-06 1.000000e+00 9.837459e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 881 O_Lyso_113 O_Lyso_114 1 0.000000e+00 3.254919e-05 ; 0.422712 -3.254919e-05 9.875955e-01 8.690501e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 882 O_Lyso_113 N_Lyso_115 1 0.000000e+00 4.184782e-07 ; 0.294085 -4.184782e-07 9.974479e-01 6.143362e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 883 @@ -49314,14 +55569,15 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- O_Lyso_113 CB_Lyso_115 1 0.000000e+00 3.536380e-06 ; 0.351328 -3.536380e-06 9.529411e-01 2.488827e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 885 O_Lyso_113 OG1_Lyso_115 1 3.905389e-04 3.193614e-07 ; 0.305799 1.193950e-01 7.535714e-01 7.574320e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 871 886 O_Lyso_113 CG2_Lyso_115 1 0.000000e+00 5.194705e-06 ; 0.362769 -5.194705e-06 5.226048e-01 1.636262e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 871 887 - O_Lyso_113 C_Lyso_115 1 0.000000e+00 6.143812e-07 ; 0.303648 -6.143812e-07 2.898875e-04 1.699797e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 888 - O_Lyso_113 O_Lyso_115 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 889 - O_Lyso_113 N_Lyso_116 1 0.000000e+00 3.666726e-07 ; 0.290864 -3.666726e-07 5.674325e-04 5.606122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 890 - O_Lyso_113 CA_Lyso_116 1 0.000000e+00 2.821732e-06 ; 0.344781 -2.821732e-06 6.010625e-04 7.816135e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 891 - O_Lyso_113 CB_Lyso_116 1 0.000000e+00 2.000987e-06 ; 0.335045 -2.000987e-06 9.670800e-04 6.777542e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 892 + O_Lyso_113 C_Lyso_115 1 0.000000e+00 4.117033e-07 ; 0.293685 -4.117033e-07 2.898875e-04 1.699797e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 871 888 + O_Lyso_113 O_Lyso_115 1 0.000000e+00 7.452054e-06 ; 0.373843 -7.452054e-06 0.000000e+00 6.861925e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 889 + O_Lyso_113 N_Lyso_116 1 0.000000e+00 2.983118e-07 ; 0.285906 -2.983118e-07 5.674325e-04 5.606122e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 871 890 + O_Lyso_113 CA_Lyso_116 1 0.000000e+00 2.266675e-06 ; 0.338545 -2.266675e-06 6.010625e-04 7.816135e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 871 891 + O_Lyso_113 CB_Lyso_116 1 0.000000e+00 1.878143e-06 ; 0.333281 -1.878143e-06 9.670800e-04 6.777542e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 892 O_Lyso_113 OD1_Lyso_116 1 0.000000e+00 1.775901e-06 ; 0.331730 -1.775901e-06 1.340097e-02 1.161816e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 894 O_Lyso_113 ND2_Lyso_116 1 0.000000e+00 8.949235e-07 ; 0.313316 -8.949235e-07 2.827280e-03 4.857137e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 871 895 - O_Lyso_113 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 897 + O_Lyso_113 O_Lyso_116 1 0.000000e+00 9.063836e-06 ; 0.379993 -9.063836e-06 0.000000e+00 7.596885e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 871 897 + O_Lyso_113 CB_Lyso_117 1 0.000000e+00 2.055816e-06 ; 0.335801 -2.055816e-06 0.000000e+00 1.641502e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 871 900 O_Lyso_113 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 903 O_Lyso_113 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 911 O_Lyso_113 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 871 922 @@ -49390,9 +55646,13 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- N_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.033108e-05 ; 0.384160 -1.033108e-05 9.927120e-01 3.661935e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 885 N_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.184431e-06 ; 0.320720 -1.184431e-06 5.812372e-02 4.604409e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 872 886 N_Lyso_114 CG2_Lyso_115 1 0.000000e+00 5.411569e-06 ; 0.364007 -5.411569e-06 3.581543e-01 1.152771e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 887 - N_Lyso_114 CG_Lyso_116 1 0.000000e+00 2.863981e-06 ; 0.345208 -2.863981e-06 4.020000e-06 1.016747e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 872 893 - N_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.975267e-07 ; 0.298356 -4.975267e-07 1.376387e-03 1.749322e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 894 - N_Lyso_114 CB_Lyso_118 1 0.000000e+00 5.025509e-06 ; 0.361769 -5.025509e-06 1.305000e-04 4.734750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 872 906 + N_Lyso_114 C_Lyso_115 1 0.000000e+00 9.227337e-07 ; 0.314116 -9.227337e-07 0.000000e+00 5.377864e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 872 888 + N_Lyso_114 O_Lyso_115 1 0.000000e+00 2.564313e-07 ; 0.282324 -2.564313e-07 0.000000e+00 2.534945e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 889 + N_Lyso_114 N_Lyso_116 1 0.000000e+00 3.807884e-07 ; 0.291781 -3.807884e-07 0.000000e+00 1.198531e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 872 890 + N_Lyso_114 CA_Lyso_116 1 0.000000e+00 2.434190e-06 ; 0.340562 -2.434190e-06 0.000000e+00 7.087077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 891 + N_Lyso_114 CB_Lyso_116 1 0.000000e+00 4.052396e-06 ; 0.355339 -4.052396e-06 0.000000e+00 2.815115e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 872 892 + N_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.941672e-07 ; 0.298188 -4.941672e-07 1.376387e-03 1.749322e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 872 894 + N_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.665701e-06 ; 0.329964 -1.665701e-06 0.000000e+00 2.863647e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 872 895 N_Lyso_114 CG_Lyso_118 1 9.454705e-03 6.809258e-05 ; 0.439449 3.281982e-01 7.968426e-01 1.140600e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 872 907 N_Lyso_114 CD1_Lyso_118 1 4.500216e-03 1.573527e-05 ; 0.389589 3.217603e-01 7.039979e-01 1.968550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 908 N_Lyso_114 CD2_Lyso_118 1 4.500216e-03 1.573527e-05 ; 0.389589 3.217603e-01 7.039979e-01 1.968550e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 872 909 @@ -49411,6 +55671,7 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_114 OD1_Lyso_116 1 0.000000e+00 7.412507e-07 ; 0.308435 -7.412507e-07 5.117898e-02 3.899355e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 873 894 CA_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.056138e-05 ; 0.384866 -1.056138e-05 3.096097e-03 6.563394e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 873 895 CA_Lyso_114 C_Lyso_116 1 0.000000e+00 2.181677e-05 ; 0.408852 -2.181677e-05 1.182494e-01 4.226266e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 873 896 + CA_Lyso_114 O_Lyso_116 1 0.000000e+00 2.748875e-06 ; 0.344030 -2.748875e-06 0.000000e+00 4.436288e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 873 897 CA_Lyso_114 N_Lyso_117 1 8.043334e-03 6.284081e-05 ; 0.445452 2.573774e-01 9.676233e-01 6.836130e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 873 898 CA_Lyso_114 CA_Lyso_117 1 1.117454e-02 1.624560e-04 ; 0.494027 1.921602e-01 9.997702e-01 2.477554e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 899 CA_Lyso_114 CB_Lyso_117 1 6.371993e-03 5.145533e-05 ; 0.447912 1.972696e-01 9.977084e-01 2.240922e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 873 900 @@ -49422,22 +55683,24 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CA_Lyso_114 CG_Lyso_118 1 7.136871e-03 3.976196e-05 ; 0.421043 3.202492e-01 9.995076e-01 2.106070e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 907 CA_Lyso_114 CD1_Lyso_118 1 6.741232e-03 3.365004e-05 ; 0.413404 3.376237e-01 9.901769e-01 1.493485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 908 CA_Lyso_114 CD2_Lyso_118 1 6.741232e-03 3.365004e-05 ; 0.413404 3.376237e-01 9.901769e-01 1.493485e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 909 - CA_Lyso_114 CG_Lyso_132 1 0.000000e+00 1.386708e-05 ; 0.393700 -1.386708e-05 9.575425e-04 8.877500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 873 1028 - CA_Lyso_114 CA_Lyso_133 1 0.000000e+00 6.735228e-05 ; 0.449120 -6.735228e-05 1.204377e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 1034 CA_Lyso_114 CG_Lyso_133 1 3.117345e-02 9.829851e-04 ; 0.562074 2.471512e-01 1.675195e-01 1.579250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 873 1036 CA_Lyso_114 CD1_Lyso_133 1 8.581433e-03 1.063537e-04 ; 0.481059 1.731040e-01 4.029537e-02 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 1037 CA_Lyso_114 CD2_Lyso_133 1 8.581433e-03 1.063537e-04 ; 0.481059 1.731040e-01 4.029537e-02 2.497750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 873 1038 - CA_Lyso_114 OG_Lyso_136 1 0.000000e+00 5.903272e-06 ; 0.366655 -5.903272e-06 1.190245e-03 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 873 1058 CB_Lyso_114 CZ_Lyso_114 1 0.000000e+00 6.847061e-06 ; 0.371215 -6.847061e-06 9.999894e-01 9.999999e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 880 CB_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.002911e-05 ; 0.460114 -9.002911e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 884 CB_Lyso_114 CB_Lyso_115 1 0.000000e+00 3.628450e-04 ; 0.516785 -3.628450e-04 9.723990e-02 8.724846e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 885 + CB_Lyso_114 OG1_Lyso_115 1 0.000000e+00 2.030124e-06 ; 0.335449 -2.030124e-06 0.000000e+00 5.551097e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 874 886 + CB_Lyso_114 CG2_Lyso_115 1 0.000000e+00 9.951192e-06 ; 0.382963 -9.951192e-06 0.000000e+00 1.332743e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 887 CB_Lyso_114 C_Lyso_115 1 0.000000e+00 9.282045e-05 ; 0.461286 -9.282045e-05 2.628423e-02 6.365496e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 888 - CB_Lyso_114 O_Lyso_115 1 0.000000e+00 2.463920e-06 ; 0.340907 -2.463920e-06 5.000575e-04 2.854926e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 889 + CB_Lyso_114 O_Lyso_115 1 0.000000e+00 2.137875e-06 ; 0.336898 -2.137875e-06 5.000575e-04 2.854926e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 889 CB_Lyso_114 N_Lyso_116 1 0.000000e+00 3.187353e-06 ; 0.348299 -3.187353e-06 3.049465e-03 1.381773e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 874 890 CB_Lyso_114 CA_Lyso_116 1 0.000000e+00 2.975782e-04 ; 0.508316 -2.975782e-04 5.067095e-02 1.733087e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 891 - CB_Lyso_114 CG_Lyso_116 1 0.000000e+00 7.023229e-06 ; 0.372002 -7.023229e-06 1.473875e-04 4.432056e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 893 + CB_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.371121e-05 ; 0.393329 -1.371121e-05 0.000000e+00 9.615974e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 892 + CB_Lyso_114 CG_Lyso_116 1 0.000000e+00 4.815952e-06 ; 0.360487 -4.815952e-06 1.473875e-04 4.432056e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 893 CB_Lyso_114 OD1_Lyso_116 1 0.000000e+00 3.510114e-05 ; 0.425380 -3.510114e-05 1.124189e-02 3.657301e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 894 - CB_Lyso_114 C_Lyso_116 1 0.000000e+00 5.814339e-06 ; 0.366192 -5.814339e-06 2.817300e-04 4.046672e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 896 + CB_Lyso_114 ND2_Lyso_116 1 0.000000e+00 9.591176e-06 ; 0.381788 -9.591176e-06 0.000000e+00 5.357604e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 874 895 + CB_Lyso_114 C_Lyso_116 1 0.000000e+00 4.234296e-06 ; 0.356641 -4.234296e-06 2.817300e-04 4.046672e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 896 + CB_Lyso_114 O_Lyso_116 1 0.000000e+00 3.853992e-06 ; 0.353855 -3.853992e-06 0.000000e+00 4.737569e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 897 CB_Lyso_114 N_Lyso_117 1 5.674549e-03 3.889984e-05 ; 0.435849 2.069449e-01 4.218329e-01 7.865157e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 874 898 CB_Lyso_114 CA_Lyso_117 1 7.154089e-03 6.966374e-05 ; 0.462106 1.836716e-01 9.989619e-01 2.914813e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 899 CB_Lyso_114 CB_Lyso_117 1 2.262790e-03 6.544537e-06 ; 0.377461 1.955913e-01 9.992252e-01 2.317994e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 900 @@ -49449,42 +55712,60 @@ CG2_Lyso_111 CD2_Lyso_133 1 0.000000e+00 9.484053e-06 ; 0.381431 -9.484053e- CB_Lyso_114 CG_Lyso_118 1 4.623265e-03 1.933156e-05 ; 0.401377 2.764208e-01 9.975477e-01 4.885320e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 907 CB_Lyso_114 CD1_Lyso_118 1 4.702317e-03 1.925173e-05 ; 0.399969 2.871402e-01 8.662142e-01 3.451457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 908 CB_Lyso_114 CD2_Lyso_118 1 4.702317e-03 1.925173e-05 ; 0.399969 2.871402e-01 8.662142e-01 3.451457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 909 - CB_Lyso_114 CG_Lyso_132 1 0.000000e+00 7.929593e-06 ; 0.375783 -7.929593e-06 2.772300e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 1028 CB_Lyso_114 OD1_Lyso_132 1 1.309055e-03 5.000533e-06 ; 0.395376 8.567206e-02 7.491840e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 874 1029 - CB_Lyso_114 C_Lyso_132 1 0.000000e+00 1.243991e-05 ; 0.390153 -1.243991e-05 2.627500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 874 1031 CB_Lyso_114 CA_Lyso_133 1 1.786199e-02 3.718825e-04 ; 0.524501 2.144836e-01 8.934342e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1034 CB_Lyso_114 CB_Lyso_133 1 5.633582e-03 8.926755e-05 ; 0.501170 8.888237e-02 7.969242e-03 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 874 1035 CB_Lyso_114 CG_Lyso_133 1 1.477363e-02 1.642028e-04 ; 0.472406 3.323027e-01 8.623300e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1036 CB_Lyso_114 CD1_Lyso_133 1 2.777312e-03 5.700573e-06 ; 0.356491 3.382756e-01 9.673633e-01 4.770500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 1037 CB_Lyso_114 CD2_Lyso_133 1 2.777312e-03 5.700573e-06 ; 0.356491 3.382756e-01 9.673633e-01 4.770500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 874 1038 - CB_Lyso_114 CA_Lyso_136 1 0.000000e+00 4.530097e-05 ; 0.434519 -4.530097e-05 8.995750e-05 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 874 1056 CG_Lyso_114 O_Lyso_114 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.597521e-01 6.800525e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 882 CG_Lyso_114 N_Lyso_115 1 0.000000e+00 2.838982e-06 ; 0.344956 -2.838982e-06 3.836932e-03 7.564717e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 875 883 - CG_Lyso_114 CA_Lyso_115 1 0.000000e+00 2.996652e-05 ; 0.419810 -2.996652e-05 4.700000e-07 3.823228e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 884 + CG_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.395110e-05 ; 0.393898 -1.395110e-05 4.700000e-07 3.823228e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 884 + CG_Lyso_114 CB_Lyso_115 1 0.000000e+00 9.272680e-06 ; 0.380715 -9.272680e-06 0.000000e+00 8.506225e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 885 + CG_Lyso_114 OG1_Lyso_115 1 0.000000e+00 5.643788e-07 ; 0.301507 -5.643788e-07 0.000000e+00 1.137733e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 875 886 + CG_Lyso_114 CG2_Lyso_115 1 0.000000e+00 2.699025e-06 ; 0.343506 -2.699025e-06 0.000000e+00 1.951266e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 887 + CG_Lyso_114 C_Lyso_115 1 0.000000e+00 1.955952e-06 ; 0.334410 -1.955952e-06 0.000000e+00 1.092517e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 888 + CG_Lyso_114 O_Lyso_115 1 0.000000e+00 7.858202e-07 ; 0.309940 -7.858202e-07 0.000000e+00 1.039931e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 889 + CG_Lyso_114 N_Lyso_116 1 0.000000e+00 6.192769e-07 ; 0.303848 -6.192769e-07 0.000000e+00 9.560407e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 875 890 + CG_Lyso_114 CA_Lyso_116 1 0.000000e+00 6.550477e-06 ; 0.369848 -6.550477e-06 0.000000e+00 2.089922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 891 + CG_Lyso_114 CB_Lyso_116 1 0.000000e+00 3.184748e-06 ; 0.348275 -3.184748e-06 0.000000e+00 1.746997e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 892 + CG_Lyso_114 CG_Lyso_116 1 0.000000e+00 3.047068e-06 ; 0.346995 -3.047068e-06 0.000000e+00 4.456905e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 893 + CG_Lyso_114 OD1_Lyso_116 1 0.000000e+00 5.101096e-07 ; 0.298978 -5.101096e-07 0.000000e+00 9.764697e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 894 + CG_Lyso_114 ND2_Lyso_116 1 0.000000e+00 1.731133e-06 ; 0.331025 -1.731133e-06 0.000000e+00 1.308409e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 875 895 + CG_Lyso_114 C_Lyso_116 1 0.000000e+00 2.672259e-06 ; 0.343220 -2.672259e-06 0.000000e+00 1.734617e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 875 896 + CG_Lyso_114 O_Lyso_116 1 0.000000e+00 3.957165e-07 ; 0.292717 -3.957165e-07 0.000000e+00 6.812325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 897 CG_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.337986e-05 ; 0.392528 -1.337986e-05 3.130385e-03 3.689790e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 899 CG_Lyso_114 CB_Lyso_117 1 6.909897e-03 5.347382e-05 ; 0.444746 2.232245e-01 4.148101e-01 5.654160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 900 CG_Lyso_114 OG_Lyso_117 1 3.174895e-03 9.754607e-06 ; 0.381282 2.583384e-01 4.015632e-01 2.785012e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 875 901 CG_Lyso_114 CG_Lyso_118 1 1.196794e-02 1.516076e-04 ; 0.482818 2.361882e-01 1.640590e-01 1.742535e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 907 CG_Lyso_114 CD1_Lyso_118 1 3.746192e-03 2.691344e-05 ; 0.439268 1.303620e-01 2.144304e-02 1.745240e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 908 CG_Lyso_114 CD2_Lyso_118 1 3.746192e-03 2.691344e-05 ; 0.439268 1.303620e-01 2.144304e-02 1.745240e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 909 - CG_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.333877e-06 ; 0.323911 -1.333877e-06 2.611000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 875 1029 - CG_Lyso_114 ND2_Lyso_132 1 0.000000e+00 2.857527e-06 ; 0.345143 -2.857527e-06 7.482100e-04 2.141250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 875 1030 CG_Lyso_114 CA_Lyso_133 1 9.387650e-03 1.116408e-04 ; 0.477761 1.973471e-01 6.424713e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1034 CG_Lyso_114 CG_Lyso_133 1 1.098183e-02 9.423707e-05 ; 0.452471 3.199396e-01 6.797597e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1036 CG_Lyso_114 CD1_Lyso_133 1 9.045945e-04 9.608368e-07 ; 0.319423 2.129111e-01 8.668052e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 1037 CG_Lyso_114 CD2_Lyso_133 1 9.045945e-04 9.608368e-07 ; 0.319423 2.129111e-01 8.668052e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 875 1038 - CG_Lyso_114 CA_Lyso_136 1 0.000000e+00 1.579322e-05 ; 0.397990 -1.579322e-05 3.646200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 875 1056 CG_Lyso_114 CB_Lyso_136 1 6.295943e-03 5.353701e-05 ; 0.451785 1.851004e-01 5.075849e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 875 1057 CD1_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.144286e-01 8.787404e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 881 CD1_Lyso_114 O_Lyso_114 1 0.000000e+00 3.407670e-06 ; 0.350245 -3.407670e-06 5.001992e-03 2.333298e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 882 -CD1_Lyso_114 N_Lyso_115 1 0.000000e+00 4.768106e-06 ; 0.360188 -4.768106e-06 1.059275e-04 2.989632e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 883 -CD1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.760418e-06 ; 0.331488 -1.760418e-06 2.236440e-03 1.478636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 894 +CD1_Lyso_114 N_Lyso_115 1 0.000000e+00 3.885736e-06 ; 0.354097 -3.885736e-06 0.000000e+00 2.999139e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 883 +CD1_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.439806e-05 ; 0.394935 -1.439806e-05 0.000000e+00 2.290898e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 884 +CD1_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.028099e-05 ; 0.384004 -1.028099e-05 0.000000e+00 8.031989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 885 +CD1_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.191805e-06 ; 0.320886 -1.191805e-06 0.000000e+00 2.118662e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 886 +CD1_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.760225e-06 ; 0.360138 -4.760225e-06 0.000000e+00 2.355562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 876 887 +CD1_Lyso_114 C_Lyso_115 1 0.000000e+00 2.303495e-06 ; 0.338999 -2.303495e-06 0.000000e+00 9.344383e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 888 +CD1_Lyso_114 O_Lyso_115 1 0.000000e+00 2.514721e-06 ; 0.341487 -2.514721e-06 0.000000e+00 1.016219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 889 +CD1_Lyso_114 N_Lyso_116 1 0.000000e+00 9.704854e-07 ; 0.315439 -9.704854e-07 0.000000e+00 1.451164e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 876 890 +CD1_Lyso_114 CA_Lyso_116 1 0.000000e+00 9.688197e-06 ; 0.382109 -9.688197e-06 0.000000e+00 4.445423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 891 +CD1_Lyso_114 CB_Lyso_116 1 0.000000e+00 5.805779e-06 ; 0.366147 -5.805779e-06 0.000000e+00 2.672574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 892 +CD1_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.345409e-06 ; 0.324144 -1.345409e-06 0.000000e+00 1.395991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 893 +CD1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.309060e-06 ; 0.323405 -1.309060e-06 0.000000e+00 1.413201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 894 +CD1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.171071e-06 ; 0.348151 -3.171071e-06 0.000000e+00 1.853700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 876 895 +CD1_Lyso_114 C_Lyso_116 1 0.000000e+00 3.037731e-06 ; 0.346907 -3.037731e-06 0.000000e+00 4.353352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 896 +CD1_Lyso_114 O_Lyso_116 1 0.000000e+00 1.180220e-06 ; 0.320625 -1.180220e-06 0.000000e+00 7.891182e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 897 CD1_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.518744e-05 ; 0.396695 -1.518744e-05 1.727927e-03 5.040080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 899 CD1_Lyso_114 CB_Lyso_117 1 3.594896e-03 2.043352e-05 ; 0.422451 1.581137e-01 1.342660e-01 6.406407e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 900 CD1_Lyso_114 OG_Lyso_117 1 1.230795e-03 2.043177e-06 ; 0.344102 1.853555e-01 1.274407e-01 3.599957e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 901 CD1_Lyso_114 CG_Lyso_118 1 5.917026e-03 7.003787e-05 ; 0.477388 1.249724e-01 3.193398e-02 2.883117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 907 -CD1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.396688e-05 ; 0.393935 -1.396688e-05 9.108175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1026 -CD1_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.801772e-06 ; 0.379065 -8.801772e-06 1.126125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1027 CD1_Lyso_114 O_Lyso_132 1 7.525339e-04 1.490058e-06 ; 0.354361 9.501433e-02 8.967298e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1032 CD1_Lyso_114 CA_Lyso_133 1 5.905763e-03 3.250984e-05 ; 0.420200 2.682114e-01 2.512262e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1034 CD1_Lyso_114 CB_Lyso_133 1 4.527446e-03 3.565130e-05 ; 0.446036 1.437378e-01 2.290037e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1035 @@ -49493,25 +55774,32 @@ CD1_Lyso_114 CD1_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e- CD1_Lyso_114 CD2_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e-01 8.710104e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 876 1038 CD1_Lyso_114 C_Lyso_133 1 2.421965e-03 1.315995e-05 ; 0.419290 1.114350e-01 1.229953e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1039 CD1_Lyso_114 O_Lyso_133 1 9.945458e-04 2.353021e-06 ; 0.365034 1.050906e-01 1.088600e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1040 -CD1_Lyso_114 C_Lyso_135 1 0.000000e+00 4.233085e-06 ; 0.356633 -4.233085e-06 2.351750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1053 -CD1_Lyso_114 O_Lyso_135 1 0.000000e+00 8.353731e-07 ; 0.311523 -8.353731e-07 1.347917e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 876 1054 CD1_Lyso_114 CA_Lyso_136 1 9.836852e-03 1.254955e-04 ; 0.483387 1.927633e-01 5.882293e-02 1.984500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 876 1056 CD1_Lyso_114 CB_Lyso_136 1 5.314682e-03 2.302401e-05 ; 0.403754 3.066999e-01 5.268804e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1057 CD1_Lyso_114 OG_Lyso_136 1 8.151381e-04 1.034552e-06 ; 0.329044 1.605647e-01 3.165662e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 876 1058 CD1_Lyso_114 CB_Lyso_138 1 3.636013e-03 3.651587e-05 ; 0.464490 9.051264e-02 8.223205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 876 1074 -CD1_Lyso_114 CG_Lyso_138 1 0.000000e+00 4.129825e-06 ; 0.355900 -4.129825e-06 3.050000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1075 -CD1_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.871817e-06 ; 0.345287 -2.871817e-06 7.241875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1077 CD1_Lyso_114 CE3_Lyso_138 1 2.409074e-03 1.396649e-05 ; 0.423844 1.038850e-01 1.063637e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 876 1080 CD2_Lyso_114 C_Lyso_114 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 7.898540e-01 8.803873e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 881 CD2_Lyso_114 O_Lyso_114 1 0.000000e+00 3.407670e-06 ; 0.350245 -3.407670e-06 5.001992e-03 2.333298e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 882 -CD2_Lyso_114 N_Lyso_115 1 0.000000e+00 4.768106e-06 ; 0.360188 -4.768106e-06 1.059275e-04 2.989632e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 883 -CD2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.760418e-06 ; 0.331488 -1.760418e-06 2.236440e-03 1.478636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 894 +CD2_Lyso_114 N_Lyso_115 1 0.000000e+00 3.885736e-06 ; 0.354097 -3.885736e-06 0.000000e+00 2.999139e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 883 +CD2_Lyso_114 CA_Lyso_115 1 0.000000e+00 1.439806e-05 ; 0.394935 -1.439806e-05 0.000000e+00 2.290898e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 884 +CD2_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.028099e-05 ; 0.384004 -1.028099e-05 0.000000e+00 8.031989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 885 +CD2_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.191805e-06 ; 0.320886 -1.191805e-06 0.000000e+00 2.118662e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 886 +CD2_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.760225e-06 ; 0.360138 -4.760225e-06 0.000000e+00 2.355562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 877 887 +CD2_Lyso_114 C_Lyso_115 1 0.000000e+00 2.303495e-06 ; 0.338999 -2.303495e-06 0.000000e+00 9.344383e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 888 +CD2_Lyso_114 O_Lyso_115 1 0.000000e+00 2.514721e-06 ; 0.341487 -2.514721e-06 0.000000e+00 1.016219e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 889 +CD2_Lyso_114 N_Lyso_116 1 0.000000e+00 9.704854e-07 ; 0.315439 -9.704854e-07 0.000000e+00 1.451164e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 877 890 +CD2_Lyso_114 CA_Lyso_116 1 0.000000e+00 9.688197e-06 ; 0.382109 -9.688197e-06 0.000000e+00 4.445423e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 891 +CD2_Lyso_114 CB_Lyso_116 1 0.000000e+00 5.805779e-06 ; 0.366147 -5.805779e-06 0.000000e+00 2.672574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 892 +CD2_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.345409e-06 ; 0.324144 -1.345409e-06 0.000000e+00 1.395991e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 893 +CD2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.309060e-06 ; 0.323405 -1.309060e-06 0.000000e+00 1.413201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 894 +CD2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.171071e-06 ; 0.348151 -3.171071e-06 0.000000e+00 1.853700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 877 895 +CD2_Lyso_114 C_Lyso_116 1 0.000000e+00 3.037731e-06 ; 0.346907 -3.037731e-06 0.000000e+00 4.353352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 896 +CD2_Lyso_114 O_Lyso_116 1 0.000000e+00 1.180220e-06 ; 0.320625 -1.180220e-06 0.000000e+00 7.891182e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 897 CD2_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.518744e-05 ; 0.396695 -1.518744e-05 1.727927e-03 5.040080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 899 CD2_Lyso_114 CB_Lyso_117 1 3.594896e-03 2.043352e-05 ; 0.422451 1.581137e-01 1.342660e-01 6.406407e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 900 CD2_Lyso_114 OG_Lyso_117 1 1.230795e-03 2.043177e-06 ; 0.344102 1.853555e-01 1.274407e-01 3.599957e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 901 CD2_Lyso_114 CG_Lyso_118 1 5.917026e-03 7.003787e-05 ; 0.477388 1.249724e-01 3.193398e-02 2.883117e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 907 -CD2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.396688e-05 ; 0.393935 -1.396688e-05 9.108175e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1026 -CD2_Lyso_114 CB_Lyso_132 1 0.000000e+00 8.801772e-06 ; 0.379065 -8.801772e-06 1.126125e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1027 CD2_Lyso_114 O_Lyso_132 1 7.525339e-04 1.490058e-06 ; 0.354361 9.501433e-02 8.967298e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1032 CD2_Lyso_114 CA_Lyso_133 1 5.905763e-03 3.250984e-05 ; 0.420200 2.682114e-01 2.512262e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1034 CD2_Lyso_114 CB_Lyso_133 1 4.527446e-03 3.565130e-05 ; 0.446036 1.437378e-01 2.290037e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1035 @@ -49520,23 +55808,34 @@ CD2_Lyso_114 CD1_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e- CD2_Lyso_114 CD2_Lyso_133 1 1.392410e-03 1.456333e-06 ; 0.318602 3.328232e-01 8.710104e-01 2.497250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 877 1038 CD2_Lyso_114 C_Lyso_133 1 2.421965e-03 1.315995e-05 ; 0.419290 1.114350e-01 1.229953e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1039 CD2_Lyso_114 O_Lyso_133 1 9.945458e-04 2.353021e-06 ; 0.365034 1.050906e-01 1.088600e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1040 -CD2_Lyso_114 C_Lyso_135 1 0.000000e+00 4.233085e-06 ; 0.356633 -4.233085e-06 2.351750e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1053 -CD2_Lyso_114 O_Lyso_135 1 0.000000e+00 8.353731e-07 ; 0.311523 -8.353731e-07 1.347917e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 877 1054 CD2_Lyso_114 CA_Lyso_136 1 9.836852e-03 1.254955e-04 ; 0.483387 1.927633e-01 5.882293e-02 1.984500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 877 1056 CD2_Lyso_114 CB_Lyso_136 1 5.314682e-03 2.302401e-05 ; 0.403754 3.066999e-01 5.268804e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1057 CD2_Lyso_114 OG_Lyso_136 1 8.151381e-04 1.034552e-06 ; 0.329044 1.605647e-01 3.165662e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 877 1058 CD2_Lyso_114 CB_Lyso_138 1 3.636013e-03 3.651587e-05 ; 0.464490 9.051264e-02 8.223205e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 877 1074 -CD2_Lyso_114 CG_Lyso_138 1 0.000000e+00 4.129825e-06 ; 0.355900 -4.129825e-06 3.050000e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1075 -CD2_Lyso_114 CD2_Lyso_138 1 0.000000e+00 2.871817e-06 ; 0.345287 -2.871817e-06 7.241875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1077 CD2_Lyso_114 CE3_Lyso_138 1 2.409074e-03 1.396649e-05 ; 0.423844 1.038850e-01 1.063637e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 877 1080 +CE1_Lyso_114 C_Lyso_114 1 0.000000e+00 2.171888e-06 ; 0.337342 -2.171888e-06 0.000000e+00 1.791615e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 881 +CE1_Lyso_114 O_Lyso_114 1 0.000000e+00 6.339599e-07 ; 0.304442 -6.339599e-07 0.000000e+00 6.185156e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 882 +CE1_Lyso_114 N_Lyso_115 1 0.000000e+00 1.103992e-06 ; 0.318846 -1.103992e-06 0.000000e+00 6.685996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 883 +CE1_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.634801e-06 ; 0.381933 -9.634801e-06 0.000000e+00 8.589914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 884 +CE1_Lyso_114 CB_Lyso_115 1 0.000000e+00 8.193837e-06 ; 0.376811 -8.193837e-06 0.000000e+00 3.293697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 885 +CE1_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.253846e-06 ; 0.322246 -1.253846e-06 0.000000e+00 1.426433e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 886 +CE1_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.690612e-06 ; 0.359696 -4.690612e-06 0.000000e+00 1.377888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 887 +CE1_Lyso_114 C_Lyso_115 1 0.000000e+00 1.688999e-06 ; 0.330346 -1.688999e-06 0.000000e+00 4.142939e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 888 +CE1_Lyso_114 O_Lyso_115 1 0.000000e+00 1.804132e-06 ; 0.332166 -1.804132e-06 0.000000e+00 7.549743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 889 +CE1_Lyso_114 N_Lyso_116 1 0.000000e+00 5.760422e-07 ; 0.302021 -5.760422e-07 0.000000e+00 6.013312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 890 +CE1_Lyso_114 CA_Lyso_116 1 0.000000e+00 1.072248e-05 ; 0.385352 -1.072248e-05 0.000000e+00 3.521391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 891 +CE1_Lyso_114 CB_Lyso_116 1 0.000000e+00 8.023879e-06 ; 0.376154 -8.023879e-06 0.000000e+00 2.182587e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 892 +CE1_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.533501e-06 ; 0.327698 -1.533501e-06 0.000000e+00 1.372151e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 893 +CE1_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.693658e-06 ; 0.330422 -1.693658e-06 0.000000e+00 1.210414e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 894 +CE1_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.350851e-06 ; 0.357449 -4.350851e-06 0.000000e+00 1.629308e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 878 895 +CE1_Lyso_114 C_Lyso_116 1 0.000000e+00 2.976246e-06 ; 0.346316 -2.976246e-06 0.000000e+00 3.729017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 896 +CE1_Lyso_114 O_Lyso_116 1 0.000000e+00 1.602955e-06 ; 0.328910 -1.602955e-06 0.000000e+00 5.608407e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 897 +CE1_Lyso_114 CA_Lyso_117 1 0.000000e+00 9.255365e-06 ; 0.380656 -9.255365e-06 0.000000e+00 6.426060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 899 CE1_Lyso_114 CB_Lyso_117 1 0.000000e+00 3.943885e-06 ; 0.354536 -3.943885e-06 5.392120e-03 6.888320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 900 -CE1_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.737135e-06 ; 0.331121 -1.737135e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 901 -CE1_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.708616e-05 ; 0.400609 -1.708616e-05 4.940725e-04 3.732937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 907 -CE1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 908 -CE1_Lyso_114 CD2_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 909 -CE1_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.520462e-05 ; 0.396733 -1.520462e-05 4.897550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1026 -CE1_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.583702e-06 ; 0.328579 -1.583702e-06 3.617500e-06 1.909000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1029 -CE1_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.205579e-06 ; 0.348465 -3.205579e-06 3.113675e-04 2.226750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 878 1030 +CE1_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.325669e-06 ; 0.323745 -1.325669e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 901 +CE1_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.492888e-05 ; 0.396128 -1.492888e-05 0.000000e+00 3.691930e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 907 +CE1_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 908 +CE1_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 909 CE1_Lyso_114 O_Lyso_132 1 5.660589e-04 7.773712e-07 ; 0.333397 1.030469e-01 1.046621e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1032 CE1_Lyso_114 CA_Lyso_133 1 4.096856e-03 1.587737e-05 ; 0.396328 2.642792e-01 2.329183e-01 3.772000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1034 CE1_Lyso_114 CB_Lyso_133 1 5.243200e-03 3.548949e-05 ; 0.434928 1.936570e-01 5.984330e-02 3.017000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1035 @@ -49545,30 +55844,41 @@ CE1_Lyso_114 CD1_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e- CE1_Lyso_114 CD2_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e-01 4.943549e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 878 1038 CE1_Lyso_114 C_Lyso_133 1 1.606034e-03 5.512527e-06 ; 0.388388 1.169765e-01 1.368355e-02 9.392500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1039 CE1_Lyso_114 O_Lyso_133 1 7.016224e-04 8.494413e-07 ; 0.326466 1.448817e-01 2.341002e-02 2.175000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1040 -CE1_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.409487e-05 ; 0.394235 -1.409487e-05 8.542200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1047 CE1_Lyso_114 O_Lyso_135 1 7.442708e-04 1.276322e-06 ; 0.345970 1.085030e-01 1.162481e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 878 1054 CE1_Lyso_114 CA_Lyso_136 1 8.066941e-03 5.635137e-05 ; 0.437219 2.887043e-01 3.726693e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1056 CE1_Lyso_114 CB_Lyso_136 1 1.678035e-03 2.241918e-06 ; 0.331871 3.139949e-01 6.062835e-01 4.996000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1057 CE1_Lyso_114 OG_Lyso_136 1 9.363347e-04 7.500514e-07 ; 0.304750 2.922208e-01 3.987594e-01 2.501750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 878 1058 -CE1_Lyso_114 N_Lyso_138 1 0.000000e+00 1.809145e-06 ; 0.332243 -1.809145e-06 3.904350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 878 1072 CE1_Lyso_114 CA_Lyso_138 1 9.417464e-03 1.145237e-04 ; 0.479542 1.936032e-01 5.978144e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 878 1073 CE1_Lyso_114 CB_Lyso_138 1 5.082936e-03 2.149591e-05 ; 0.402137 3.004785e-01 4.674339e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 878 1074 CE1_Lyso_114 CG_Lyso_138 1 3.823849e-03 1.653503e-05 ; 0.403631 2.210734e-01 1.014223e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1075 CE1_Lyso_114 CD1_Lyso_138 1 1.496297e-03 7.737586e-06 ; 0.415845 7.233862e-02 5.796440e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1076 CE1_Lyso_114 CD2_Lyso_138 1 3.291420e-03 1.197244e-05 ; 0.392163 2.262164e-01 1.119731e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1077 -CE1_Lyso_114 NE1_Lyso_138 1 0.000000e+00 1.985060e-06 ; 0.334822 -1.985060e-06 1.409832e-03 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 878 1078 CE1_Lyso_114 CE2_Lyso_138 1 2.094884e-03 1.120010e-05 ; 0.418161 9.795757e-02 9.489825e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1079 CE1_Lyso_114 CE3_Lyso_138 1 2.361446e-03 5.425282e-06 ; 0.363251 2.569648e-01 2.023379e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1080 -CE1_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.695727e-06 ; 0.343471 -2.695727e-06 1.128222e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1081 CE1_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e-01 5.291564e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 878 1082 +CE2_Lyso_114 C_Lyso_114 1 0.000000e+00 2.171888e-06 ; 0.337342 -2.171888e-06 0.000000e+00 1.791615e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 881 +CE2_Lyso_114 O_Lyso_114 1 0.000000e+00 6.339599e-07 ; 0.304442 -6.339599e-07 0.000000e+00 6.185156e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 882 +CE2_Lyso_114 N_Lyso_115 1 0.000000e+00 1.103992e-06 ; 0.318846 -1.103992e-06 0.000000e+00 6.685996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 883 +CE2_Lyso_114 CA_Lyso_115 1 0.000000e+00 9.634801e-06 ; 0.381933 -9.634801e-06 0.000000e+00 8.589914e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 884 +CE2_Lyso_114 CB_Lyso_115 1 0.000000e+00 8.193837e-06 ; 0.376811 -8.193837e-06 0.000000e+00 3.293697e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 885 +CE2_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.253846e-06 ; 0.322246 -1.253846e-06 0.000000e+00 1.426433e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 886 +CE2_Lyso_114 CG2_Lyso_115 1 0.000000e+00 4.690612e-06 ; 0.359696 -4.690612e-06 0.000000e+00 1.377888e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 887 +CE2_Lyso_114 C_Lyso_115 1 0.000000e+00 1.688999e-06 ; 0.330346 -1.688999e-06 0.000000e+00 4.142939e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 888 +CE2_Lyso_114 O_Lyso_115 1 0.000000e+00 1.804132e-06 ; 0.332166 -1.804132e-06 0.000000e+00 7.549743e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 889 +CE2_Lyso_114 N_Lyso_116 1 0.000000e+00 5.760422e-07 ; 0.302021 -5.760422e-07 0.000000e+00 6.013312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 890 +CE2_Lyso_114 CA_Lyso_116 1 0.000000e+00 1.072248e-05 ; 0.385352 -1.072248e-05 0.000000e+00 3.521391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 891 +CE2_Lyso_114 CB_Lyso_116 1 0.000000e+00 8.023879e-06 ; 0.376154 -8.023879e-06 0.000000e+00 2.182587e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 892 +CE2_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.533501e-06 ; 0.327698 -1.533501e-06 0.000000e+00 1.372151e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 893 +CE2_Lyso_114 OD1_Lyso_116 1 0.000000e+00 1.693658e-06 ; 0.330422 -1.693658e-06 0.000000e+00 1.210414e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 894 +CE2_Lyso_114 ND2_Lyso_116 1 0.000000e+00 4.350851e-06 ; 0.357449 -4.350851e-06 0.000000e+00 1.629308e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 879 895 +CE2_Lyso_114 C_Lyso_116 1 0.000000e+00 2.976246e-06 ; 0.346316 -2.976246e-06 0.000000e+00 3.729017e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 896 +CE2_Lyso_114 O_Lyso_116 1 0.000000e+00 1.602955e-06 ; 0.328910 -1.602955e-06 0.000000e+00 5.608407e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 897 +CE2_Lyso_114 CA_Lyso_117 1 0.000000e+00 9.255365e-06 ; 0.380656 -9.255365e-06 0.000000e+00 6.426060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 899 CE2_Lyso_114 CB_Lyso_117 1 0.000000e+00 3.943885e-06 ; 0.354536 -3.943885e-06 5.392120e-03 6.888320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 900 -CE2_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.737135e-06 ; 0.331121 -1.737135e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 901 -CE2_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.708616e-05 ; 0.400609 -1.708616e-05 4.940725e-04 3.732937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 907 -CE2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 908 -CE2_Lyso_114 CD2_Lyso_118 1 0.000000e+00 6.178917e-06 ; 0.368052 -6.178917e-06 4.874500e-04 3.642197e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 909 -CE2_Lyso_114 CA_Lyso_132 1 0.000000e+00 1.520462e-05 ; 0.396733 -1.520462e-05 4.897550e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1026 -CE2_Lyso_114 OD1_Lyso_132 1 0.000000e+00 1.583702e-06 ; 0.328579 -1.583702e-06 3.617500e-06 1.909000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1029 -CE2_Lyso_114 ND2_Lyso_132 1 0.000000e+00 3.205579e-06 ; 0.348465 -3.205579e-06 3.113675e-04 2.226750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 879 1030 +CE2_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.325669e-06 ; 0.323745 -1.325669e-06 1.364075e-04 4.127842e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 901 +CE2_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.492888e-05 ; 0.396128 -1.492888e-05 0.000000e+00 3.691930e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 907 +CE2_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 908 +CE2_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.155819e-06 ; 0.362542 -5.155819e-06 0.000000e+00 2.611980e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 909 CE2_Lyso_114 O_Lyso_132 1 5.660589e-04 7.773712e-07 ; 0.333397 1.030469e-01 1.046621e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1032 CE2_Lyso_114 CA_Lyso_133 1 4.096856e-03 1.587737e-05 ; 0.396328 2.642792e-01 2.329183e-01 3.772000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1034 CE2_Lyso_114 CB_Lyso_133 1 5.243200e-03 3.548949e-05 ; 0.434928 1.936570e-01 5.984330e-02 3.017000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1035 @@ -49577,25 +55887,40 @@ CE2_Lyso_114 CD1_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e- CE2_Lyso_114 CD2_Lyso_133 1 1.015861e-03 1.404215e-06 ; 0.333759 1.837280e-01 4.943549e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 879 1038 CE2_Lyso_114 C_Lyso_133 1 1.606034e-03 5.512527e-06 ; 0.388388 1.169765e-01 1.368355e-02 9.392500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1039 CE2_Lyso_114 O_Lyso_133 1 7.016224e-04 8.494413e-07 ; 0.326466 1.448817e-01 2.341002e-02 2.175000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1040 -CE2_Lyso_114 CA_Lyso_135 1 0.000000e+00 1.409487e-05 ; 0.394235 -1.409487e-05 8.542200e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1047 CE2_Lyso_114 O_Lyso_135 1 7.442708e-04 1.276322e-06 ; 0.345970 1.085030e-01 1.162481e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 879 1054 CE2_Lyso_114 CA_Lyso_136 1 8.066941e-03 5.635137e-05 ; 0.437219 2.887043e-01 3.726693e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1056 CE2_Lyso_114 CB_Lyso_136 1 1.678035e-03 2.241918e-06 ; 0.331871 3.139949e-01 6.062835e-01 4.996000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1057 CE2_Lyso_114 OG_Lyso_136 1 9.363347e-04 7.500514e-07 ; 0.304750 2.922208e-01 3.987594e-01 2.501750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 879 1058 -CE2_Lyso_114 N_Lyso_138 1 0.000000e+00 1.809145e-06 ; 0.332243 -1.809145e-06 3.904350e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 879 1072 CE2_Lyso_114 CA_Lyso_138 1 9.417464e-03 1.145237e-04 ; 0.479542 1.936032e-01 5.978144e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 879 1073 CE2_Lyso_114 CB_Lyso_138 1 5.082936e-03 2.149591e-05 ; 0.402137 3.004785e-01 4.674339e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 879 1074 CE2_Lyso_114 CG_Lyso_138 1 3.823849e-03 1.653503e-05 ; 0.403631 2.210734e-01 1.014223e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1075 CE2_Lyso_114 CD1_Lyso_138 1 1.496297e-03 7.737586e-06 ; 0.415845 7.233862e-02 5.796440e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1076 CE2_Lyso_114 CD2_Lyso_138 1 3.291420e-03 1.197244e-05 ; 0.392163 2.262164e-01 1.119731e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1077 -CE2_Lyso_114 NE1_Lyso_138 1 0.000000e+00 1.985060e-06 ; 0.334822 -1.985060e-06 1.409832e-03 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 879 1078 CE2_Lyso_114 CE2_Lyso_138 1 2.094884e-03 1.120010e-05 ; 0.418161 9.795757e-02 9.489825e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1079 CE2_Lyso_114 CE3_Lyso_138 1 2.361446e-03 5.425282e-06 ; 0.363251 2.569648e-01 2.023379e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1080 -CE2_Lyso_114 CZ2_Lyso_138 1 0.000000e+00 2.695727e-06 ; 0.343471 -2.695727e-06 1.128222e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1081 CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e-01 5.291564e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 879 1082 - CZ_Lyso_114 C_Lyso_132 1 0.000000e+00 4.508519e-06 ; 0.358511 -4.508519e-06 1.175500e-05 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1031 - CZ_Lyso_114 O_Lyso_132 1 0.000000e+00 1.027009e-06 ; 0.316931 -1.027009e-06 2.959400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 1032 - CZ_Lyso_114 N_Lyso_133 1 0.000000e+00 1.907754e-06 ; 0.333716 -1.907754e-06 2.545475e-04 2.499250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1033 + CZ_Lyso_114 C_Lyso_114 1 0.000000e+00 1.169218e-06 ; 0.320375 -1.169218e-06 0.000000e+00 1.927969e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 881 + CZ_Lyso_114 O_Lyso_114 1 0.000000e+00 3.593883e-07 ; 0.290378 -3.593883e-07 0.000000e+00 1.335916e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 882 + CZ_Lyso_114 N_Lyso_115 1 0.000000e+00 5.766419e-07 ; 0.302048 -5.766419e-07 0.000000e+00 1.108735e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 883 + CZ_Lyso_114 CA_Lyso_115 1 0.000000e+00 6.939978e-06 ; 0.371632 -6.939978e-06 0.000000e+00 2.879107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 884 + CZ_Lyso_114 CB_Lyso_115 1 0.000000e+00 6.140872e-06 ; 0.367863 -6.140872e-06 0.000000e+00 1.434640e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 885 + CZ_Lyso_114 OG1_Lyso_115 1 0.000000e+00 8.943153e-07 ; 0.313298 -8.943153e-07 0.000000e+00 8.649317e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 886 + CZ_Lyso_114 CG2_Lyso_115 1 0.000000e+00 3.197782e-06 ; 0.348394 -3.197782e-06 0.000000e+00 7.731482e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 887 + CZ_Lyso_114 C_Lyso_115 1 0.000000e+00 1.180642e-06 ; 0.320634 -1.180642e-06 0.000000e+00 1.585698e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 888 + CZ_Lyso_114 O_Lyso_115 1 0.000000e+00 1.262380e-06 ; 0.322428 -1.262380e-06 0.000000e+00 5.045922e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 889 + CZ_Lyso_114 CA_Lyso_116 1 0.000000e+00 7.769021e-06 ; 0.375143 -7.769021e-06 0.000000e+00 2.066204e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 891 + CZ_Lyso_114 CB_Lyso_116 1 0.000000e+00 6.142001e-06 ; 0.367868 -6.142001e-06 0.000000e+00 1.591632e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 892 + CZ_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.751581e-06 ; 0.331349 -1.751581e-06 0.000000e+00 7.561220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 893 + CZ_Lyso_114 OD1_Lyso_116 1 0.000000e+00 7.747041e-07 ; 0.309572 -7.747041e-07 0.000000e+00 7.575292e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 894 + CZ_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.963564e-06 ; 0.346193 -2.963564e-06 0.000000e+00 1.116730e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 880 895 + CZ_Lyso_114 C_Lyso_116 1 0.000000e+00 2.773344e-06 ; 0.344284 -2.773344e-06 0.000000e+00 2.237350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 896 + CZ_Lyso_114 O_Lyso_116 1 0.000000e+00 9.672763e-07 ; 0.315352 -9.672763e-07 0.000000e+00 4.373350e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 897 + CZ_Lyso_114 CA_Lyso_117 1 0.000000e+00 1.554041e-05 ; 0.397456 -1.554041e-05 0.000000e+00 5.016280e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 899 + CZ_Lyso_114 CB_Lyso_117 1 0.000000e+00 4.884984e-06 ; 0.360915 -4.884984e-06 0.000000e+00 6.329842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 900 + CZ_Lyso_114 OG_Lyso_117 1 0.000000e+00 1.354742e-06 ; 0.324331 -1.354742e-06 0.000000e+00 4.875970e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 901 + CZ_Lyso_114 CG_Lyso_118 1 0.000000e+00 1.507096e-05 ; 0.396441 -1.507096e-05 0.000000e+00 3.964450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 907 + CZ_Lyso_114 CD1_Lyso_118 1 0.000000e+00 5.215656e-06 ; 0.362891 -5.215656e-06 0.000000e+00 2.837555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 908 + CZ_Lyso_114 CD2_Lyso_118 1 0.000000e+00 5.215656e-06 ; 0.362891 -5.215656e-06 0.000000e+00 2.837555e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 909 CZ_Lyso_114 CA_Lyso_133 1 4.672881e-03 2.560130e-05 ; 0.419868 2.132296e-01 8.721345e-02 7.519750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1034 CZ_Lyso_114 CB_Lyso_133 1 2.955193e-03 1.923191e-05 ; 0.432089 1.135244e-01 1.280413e-02 3.562250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1035 CZ_Lyso_114 CG_Lyso_133 1 9.898999e-03 9.752877e-05 ; 0.463010 2.511828e-01 1.810326e-01 7.502750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1036 @@ -49603,15 +55928,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CZ_Lyso_114 CD2_Lyso_133 1 1.491523e-03 3.102881e-06 ; 0.357291 1.792400e-01 4.534535e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 880 1038 CZ_Lyso_114 C_Lyso_133 1 1.440541e-03 6.011005e-06 ; 0.401239 8.630665e-02 7.583885e-03 2.135500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1039 CZ_Lyso_114 O_Lyso_133 1 9.553416e-04 1.695673e-06 ; 0.347961 1.345598e-01 1.919297e-02 2.501000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 880 1040 - CZ_Lyso_114 C_Lyso_135 1 0.000000e+00 2.976993e-06 ; 0.346323 -2.976993e-06 5.557100e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1053 - CZ_Lyso_114 N_Lyso_136 1 0.000000e+00 1.812405e-06 ; 0.332293 -1.812405e-06 3.849525e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1055 CZ_Lyso_114 CA_Lyso_136 1 8.784086e-03 6.495349e-05 ; 0.441385 2.969824e-01 4.370217e-01 5.003250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1056 CZ_Lyso_114 CB_Lyso_136 1 2.004892e-03 2.981224e-06 ; 0.337845 3.370756e-01 9.452802e-01 7.486750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1057 CZ_Lyso_114 OG_Lyso_136 1 1.459292e-03 1.759605e-06 ; 0.326246 3.025585e-01 4.865221e-01 5.001000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 880 1058 - CZ_Lyso_114 C_Lyso_136 1 0.000000e+00 2.761744e-06 ; 0.344164 -2.761744e-06 9.554525e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1059 - CZ_Lyso_114 N_Lyso_137 1 0.000000e+00 1.683163e-06 ; 0.330251 -1.683163e-06 6.743725e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 880 1061 - CZ_Lyso_114 CA_Lyso_137 1 0.000000e+00 1.499915e-05 ; 0.396283 -1.499915e-05 5.428850e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1062 - CZ_Lyso_114 CB_Lyso_137 1 0.000000e+00 7.360166e-06 ; 0.373457 -7.360166e-06 4.992075e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1063 CZ_Lyso_114 CA_Lyso_138 1 1.330268e-02 1.538604e-04 ; 0.475552 2.875355e-01 3.643808e-01 2.264000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 880 1073 CZ_Lyso_114 CB_Lyso_138 1 3.130769e-03 7.369716e-06 ; 0.364726 3.324997e-01 8.656057e-01 2.532750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 880 1074 CZ_Lyso_114 CG_Lyso_138 1 3.041449e-03 7.862792e-06 ; 0.370467 2.941198e-01 4.136002e-01 2.500250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 880 1075 @@ -49630,8 +55949,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- C_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.285696e-05 ; 0.391226 -1.285696e-05 5.231274e-01 2.562693e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 881 892 C_Lyso_114 CG_Lyso_116 1 0.000000e+00 8.999558e-06 ; 0.379768 -8.999558e-06 2.457327e-02 7.031647e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 881 893 C_Lyso_114 OD1_Lyso_116 1 0.000000e+00 4.407877e-07 ; 0.295361 -4.407877e-07 4.959946e-02 5.633037e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 894 - C_Lyso_114 ND2_Lyso_116 1 0.000000e+00 3.942292e-06 ; 0.354524 -3.942292e-06 3.236250e-05 8.781700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 881 895 + C_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.435281e-06 ; 0.340575 -2.435281e-06 3.236250e-05 8.781700e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 881 895 C_Lyso_114 C_Lyso_116 1 2.696848e-03 1.289968e-05 ; 0.410475 1.409529e-01 9.867278e-01 6.550249e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 881 896 + C_Lyso_114 O_Lyso_116 1 0.000000e+00 5.491653e-07 ; 0.300821 -5.491653e-07 0.000000e+00 4.526884e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 897 C_Lyso_114 N_Lyso_117 1 1.831692e-03 3.663107e-06 ; 0.354949 2.289788e-01 9.994419e-01 1.219518e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 881 898 C_Lyso_114 CA_Lyso_117 1 4.513917e-03 2.451831e-05 ; 0.419266 2.077575e-01 9.994964e-01 1.834669e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 881 899 C_Lyso_114 CB_Lyso_117 1 3.948209e-03 1.844157e-05 ; 0.408852 2.113210e-01 9.578571e-01 1.641713e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 881 900 @@ -49643,12 +55963,9 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- C_Lyso_114 CG_Lyso_118 1 2.727857e-03 5.472166e-06 ; 0.355132 3.399571e-01 9.991740e-01 7.461200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 881 907 C_Lyso_114 CD1_Lyso_118 1 2.750466e-03 5.573062e-06 ; 0.355725 3.393585e-01 9.877324e-01 5.859800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 908 C_Lyso_114 CD2_Lyso_118 1 2.750466e-03 5.573062e-06 ; 0.355725 3.393585e-01 9.877324e-01 5.859800e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 909 - C_Lyso_114 OD1_Lyso_132 1 0.000000e+00 8.300560e-07 ; 0.311357 -8.300560e-07 1.405830e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 881 1029 - C_Lyso_114 CD1_Lyso_133 1 0.000000e+00 5.655528e-06 ; 0.365347 -5.655528e-06 3.979800e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 1037 - C_Lyso_114 CD2_Lyso_133 1 0.000000e+00 5.655528e-06 ; 0.365347 -5.655528e-06 3.979800e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 881 1038 O_Lyso_114 O_Lyso_114 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 882 O_Lyso_114 CB_Lyso_115 1 0.000000e+00 1.534802e-05 ; 0.397043 -1.534802e-05 1.000000e+00 9.999994e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 882 885 - O_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.164176e-06 ; 0.320259 -1.164176e-06 2.667175e-04 7.036398e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 882 886 + O_Lyso_114 OG1_Lyso_115 1 0.000000e+00 1.070481e-06 ; 0.318028 -1.070481e-06 2.667175e-04 7.036398e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 882 886 O_Lyso_114 CG2_Lyso_115 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.724337e-02 3.297480e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 887 O_Lyso_114 C_Lyso_115 1 0.000000e+00 3.764875e-07 ; 0.291505 -3.764875e-07 9.999970e-01 9.984032e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 888 O_Lyso_114 O_Lyso_115 1 0.000000e+00 2.401880e-06 ; 0.340183 -2.401880e-06 9.999974e-01 9.672360e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 889 @@ -49657,6 +55974,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 CB_Lyso_116 1 0.000000e+00 1.788145e-05 ; 0.402130 -1.788145e-05 1.526004e-01 2.505767e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 882 892 O_Lyso_114 CG_Lyso_116 1 0.000000e+00 1.488110e-05 ; 0.396022 -1.488110e-05 6.383475e-03 1.418892e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 893 O_Lyso_114 OD1_Lyso_116 1 0.000000e+00 6.471493e-06 ; 0.369474 -6.471493e-06 5.796160e-02 3.004612e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 894 + O_Lyso_114 ND2_Lyso_116 1 0.000000e+00 2.856509e-06 ; 0.345133 -2.856509e-06 0.000000e+00 1.325485e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 882 895 O_Lyso_114 C_Lyso_116 1 8.604947e-04 1.192066e-06 ; 0.333881 1.552874e-01 9.981101e-01 5.028587e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 896 O_Lyso_114 O_Lyso_116 1 1.952043e-03 9.746739e-06 ; 0.413423 9.773712e-02 9.057212e-01 1.381046e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 897 O_Lyso_114 N_Lyso_117 1 2.986146e-04 1.084907e-07 ; 0.267124 2.054801e-01 9.991742e-01 1.916240e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 882 898 @@ -49671,9 +55989,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 CG_Lyso_118 1 9.702621e-04 6.945926e-07 ; 0.299093 3.388348e-01 9.996642e-01 1.473062e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 882 907 O_Lyso_114 CD1_Lyso_118 1 1.718338e-03 2.178108e-06 ; 0.328974 3.389050e-01 9.791505e-01 8.929000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 908 O_Lyso_114 CD2_Lyso_118 1 1.718338e-03 2.178108e-06 ; 0.328974 3.389050e-01 9.791505e-01 8.929000e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 909 - O_Lyso_114 C_Lyso_118 1 0.000000e+00 8.497302e-07 ; 0.311966 -8.497302e-07 1.203185e-03 2.493000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 882 910 O_Lyso_114 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 911 - O_Lyso_114 N_Lyso_119 1 0.000000e+00 8.059855e-07 ; 0.310595 -8.059855e-07 1.691750e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 882 912 O_Lyso_114 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 922 O_Lyso_114 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 930 O_Lyso_114 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 938 @@ -49695,8 +56011,6 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- O_Lyso_114 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1024 O_Lyso_114 OD1_Lyso_132 1 2.441477e-03 1.007202e-05 ; 0.400477 1.479546e-01 2.483602e-02 7.250000e-08 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 882 1029 O_Lyso_114 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1032 - O_Lyso_114 CD1_Lyso_133 1 0.000000e+00 1.573635e-06 ; 0.328404 -1.573635e-06 1.064285e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 1037 - O_Lyso_114 CD2_Lyso_133 1 0.000000e+00 1.573635e-06 ; 0.328404 -1.573635e-06 1.064285e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 882 1038 O_Lyso_114 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1040 O_Lyso_114 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1045 O_Lyso_114 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 882 1054 @@ -49737,11 +56051,11 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- N_Lyso_115 CB_Lyso_116 1 0.000000e+00 5.949820e-06 ; 0.366895 -5.949820e-06 2.649680e-01 2.063457e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 883 892 N_Lyso_115 CG_Lyso_116 1 0.000000e+00 5.581021e-07 ; 0.301226 -5.581021e-07 3.437640e-03 2.393627e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 883 893 N_Lyso_115 OD1_Lyso_116 1 0.000000e+00 1.036224e-06 ; 0.317167 -1.036224e-06 2.229994e-02 1.912258e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 883 894 - N_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.055059e-06 ; 0.317643 -1.055059e-06 1.319942e-03 2.821158e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 883 895 + N_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.034859e-06 ; 0.317132 -1.034859e-06 1.319942e-03 2.821158e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 883 895 N_Lyso_115 C_Lyso_116 1 1.542071e-03 8.029593e-06 ; 0.416324 7.403805e-02 1.477711e-01 3.555131e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 883 896 + N_Lyso_115 O_Lyso_116 1 0.000000e+00 1.837947e-07 ; 0.274596 -1.837947e-07 0.000000e+00 1.122575e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 883 897 N_Lyso_115 N_Lyso_117 1 3.259021e-03 1.174321e-05 ; 0.391546 2.261141e-01 2.424226e-01 3.125675e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 883 898 N_Lyso_115 CA_Lyso_117 1 1.097027e-02 1.238226e-04 ; 0.473620 2.429822e-01 1.855426e-01 1.729212e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 883 899 - N_Lyso_115 OG_Lyso_117 1 0.000000e+00 7.994481e-07 ; 0.310384 -7.994481e-07 3.738175e-04 8.032375e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 883 901 N_Lyso_115 N_Lyso_118 1 2.662252e-03 1.042349e-05 ; 0.397003 1.699907e-01 3.795222e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 883 904 N_Lyso_115 CA_Lyso_118 1 1.258845e-02 1.321566e-04 ; 0.467936 2.997750e-01 4.611487e-01 4.100000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 883 905 N_Lyso_115 CB_Lyso_118 1 6.051091e-03 2.734749e-05 ; 0.406612 3.347263e-01 9.035001e-01 4.942250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 883 906 @@ -49759,6 +56073,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CA_Lyso_115 CB_Lyso_117 1 0.000000e+00 5.668725e-05 ; 0.442715 -5.668725e-05 2.450949e-01 1.166367e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 884 900 CA_Lyso_115 OG_Lyso_117 1 0.000000e+00 3.285293e-06 ; 0.349179 -3.285293e-06 1.916437e-03 3.949685e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 884 901 CA_Lyso_115 C_Lyso_117 1 1.042817e-02 1.407409e-04 ; 0.487943 1.931683e-01 5.890152e-01 1.431608e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 884 902 + CA_Lyso_115 O_Lyso_117 1 0.000000e+00 2.309195e-06 ; 0.339069 -2.309195e-06 0.000000e+00 2.440910e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 884 903 CA_Lyso_115 N_Lyso_118 1 5.696096e-03 2.572958e-05 ; 0.406577 3.152550e-01 9.934503e-01 2.304460e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 904 CA_Lyso_115 CA_Lyso_118 1 8.222570e-03 6.457411e-05 ; 0.445836 2.617560e-01 9.961954e-01 6.469290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 884 905 CA_Lyso_115 CB_Lyso_118 1 2.817179e-03 7.460484e-06 ; 0.371956 2.659511e-01 9.967871e-01 5.971125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 884 906 @@ -49775,22 +56090,26 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CA_Lyso_115 CZ_Lyso_119 1 5.951089e-03 4.137434e-05 ; 0.436874 2.139941e-01 8.850595e-02 1.266392e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 884 918 CA_Lyso_115 NH1_Lyso_119 1 3.765545e-03 1.549992e-05 ; 0.400329 2.287000e-01 1.174543e-01 9.681175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 919 CA_Lyso_115 NH2_Lyso_119 1 3.765545e-03 1.549992e-05 ; 0.400329 2.287000e-01 1.174543e-01 9.681175e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 884 920 - CA_Lyso_115 ND2_Lyso_132 1 0.000000e+00 1.814308e-05 ; 0.402617 -1.814308e-05 1.118000e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 884 1030 CB_Lyso_115 CA_Lyso_116 1 0.000000e+00 4.185220e-05 ; 0.431661 -4.185220e-05 9.999895e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 891 CB_Lyso_115 CB_Lyso_116 1 0.000000e+00 1.983049e-05 ; 0.405612 -1.983049e-05 9.995244e-01 9.254623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 892 CB_Lyso_115 CG_Lyso_116 1 2.378259e-03 1.931758e-05 ; 0.448348 7.319911e-02 4.708645e-01 1.151259e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 893 CB_Lyso_115 OD1_Lyso_116 1 9.838744e-04 2.882553e-06 ; 0.378274 8.395412e-02 3.395606e-01 6.750176e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 894 CB_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.419118e-05 ; 0.394459 -1.419118e-05 1.747425e-01 7.596981e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 885 895 CB_Lyso_115 C_Lyso_116 1 0.000000e+00 4.027715e-05 ; 0.430284 -4.027715e-05 8.218817e-01 7.756263e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 896 + CB_Lyso_115 O_Lyso_116 1 0.000000e+00 4.438190e-06 ; 0.358042 -4.438190e-06 0.000000e+00 3.733186e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 897 CB_Lyso_115 N_Lyso_117 1 0.000000e+00 6.540200e-06 ; 0.369799 -6.540200e-06 2.299650e-03 1.698509e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 898 - CB_Lyso_115 CA_Lyso_117 1 0.000000e+00 7.504922e-05 ; 0.453188 -7.504922e-05 3.593900e-04 2.678810e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 899 - CB_Lyso_115 N_Lyso_118 1 0.000000e+00 8.941525e-06 ; 0.379563 -8.941525e-06 1.092560e-03 3.556550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 904 + CB_Lyso_115 CA_Lyso_117 1 0.000000e+00 6.113541e-05 ; 0.445510 -6.113541e-05 3.593900e-04 2.678810e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 899 + CB_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.843004e-05 ; 0.417973 -2.843004e-05 0.000000e+00 1.177192e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 900 + CB_Lyso_115 OG_Lyso_117 1 0.000000e+00 5.799305e-06 ; 0.366113 -5.799305e-06 0.000000e+00 5.592449e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 885 901 + CB_Lyso_115 C_Lyso_117 1 0.000000e+00 7.963046e-06 ; 0.375915 -7.963046e-06 0.000000e+00 3.194695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 902 + CB_Lyso_115 O_Lyso_117 1 0.000000e+00 6.377194e-06 ; 0.369022 -6.377194e-06 0.000000e+00 4.104551e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 903 + CB_Lyso_115 N_Lyso_118 1 0.000000e+00 8.621118e-06 ; 0.378411 -8.621118e-06 1.092560e-03 3.556550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 904 CB_Lyso_115 CA_Lyso_118 1 2.095868e-02 6.053399e-04 ; 0.553910 1.814130e-01 5.151550e-01 1.569909e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 905 CB_Lyso_115 CB_Lyso_118 1 1.211900e-02 1.570230e-04 ; 0.484636 2.338356e-01 8.828469e-01 9.811332e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 906 CB_Lyso_115 CG_Lyso_118 1 1.508344e-02 2.891171e-04 ; 0.517324 1.967285e-01 8.571933e-01 1.945469e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 907 CB_Lyso_115 CD1_Lyso_118 1 8.949917e-03 9.086653e-05 ; 0.465333 2.203809e-01 7.162144e-01 1.031159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 908 CB_Lyso_115 CD2_Lyso_118 1 8.949917e-03 9.086653e-05 ; 0.465333 2.203809e-01 7.162144e-01 1.031159e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 909 - CB_Lyso_115 N_Lyso_119 1 0.000000e+00 8.351458e-06 ; 0.377410 -8.351458e-06 7.368500e-04 4.038900e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 912 + CB_Lyso_115 O_Lyso_118 1 0.000000e+00 4.279332e-06 ; 0.356956 -4.279332e-06 0.000000e+00 1.756765e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 885 911 CB_Lyso_115 CA_Lyso_119 1 0.000000e+00 1.311115e-03 ; 0.575179 -1.311115e-03 6.013482e-03 1.989382e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 885 913 CB_Lyso_115 CB_Lyso_119 1 1.527571e-02 3.571078e-04 ; 0.534728 1.633591e-01 5.034839e-02 2.171692e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 914 CB_Lyso_115 CG_Lyso_119 1 1.070566e-02 1.848699e-04 ; 0.508404 1.549889e-01 8.648636e-02 4.382377e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 885 915 @@ -49799,6 +56118,7 @@ CE2_Lyso_114 CZ3_Lyso_138 1 2.710169e-03 9.805730e-06 ; 0.391815 1.872633e- CB_Lyso_115 CZ_Lyso_119 1 2.796893e-03 1.097012e-05 ; 0.397121 1.782708e-01 1.213302e-01 3.927942e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 885 918 CB_Lyso_115 NH1_Lyso_119 1 1.644930e-03 3.307437e-06 ; 0.355269 2.045236e-01 1.497109e-01 2.924527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 919 CB_Lyso_115 NH2_Lyso_119 1 1.644930e-03 3.307437e-06 ; 0.355269 2.045236e-01 1.497109e-01 2.924527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 885 920 + CB_Lyso_115 CE_Lyso_120 1 0.000000e+00 2.637854e-05 ; 0.415372 -2.637854e-05 0.000000e+00 2.983365e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 885 928 OG1_Lyso_115 O_Lyso_115 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 4.545278e-01 7.603232e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 889 OG1_Lyso_115 N_Lyso_116 1 0.000000e+00 6.190772e-07 ; 0.303840 -6.190772e-07 8.073086e-01 6.781562e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 890 OG1_Lyso_115 CA_Lyso_116 1 0.000000e+00 5.006660e-06 ; 0.361656 -5.006660e-06 6.009149e-01 5.049921e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 891 @@ -49806,11 +56126,21 @@ OG1_Lyso_115 CB_Lyso_116 1 1.648848e-03 8.354632e-06 ; 0.414436 8.135309e- OG1_Lyso_115 CG_Lyso_116 1 8.109320e-04 1.874062e-06 ; 0.363608 8.772534e-02 1.601473e-01 2.960748e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 893 OG1_Lyso_115 OD1_Lyso_116 1 2.254960e-04 1.560238e-07 ; 0.297401 8.147549e-02 1.229111e-01 2.562729e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 894 OG1_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.107757e-06 ; 0.318936 -1.107757e-06 8.884501e-02 2.331008e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 886 895 -OG1_Lyso_115 CB_Lyso_118 1 0.000000e+00 3.279680e-06 ; 0.349129 -3.279680e-06 1.010607e-03 3.243930e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 906 +OG1_Lyso_115 C_Lyso_116 1 0.000000e+00 8.975917e-07 ; 0.313393 -8.975917e-07 0.000000e+00 9.338807e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 896 +OG1_Lyso_115 O_Lyso_116 1 0.000000e+00 6.053605e-07 ; 0.303274 -6.053605e-07 0.000000e+00 7.442449e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 897 +OG1_Lyso_115 N_Lyso_117 1 0.000000e+00 5.572083e-07 ; 0.301186 -5.572083e-07 0.000000e+00 2.419893e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 898 +OG1_Lyso_115 CA_Lyso_117 1 0.000000e+00 4.134126e-06 ; 0.355931 -4.134126e-06 0.000000e+00 3.978717e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 899 +OG1_Lyso_115 CB_Lyso_117 1 0.000000e+00 3.138375e-06 ; 0.347850 -3.138375e-06 0.000000e+00 2.895321e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 900 +OG1_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.037439e-06 ; 0.317198 -1.037439e-06 0.000000e+00 1.972179e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 886 901 +OG1_Lyso_115 C_Lyso_117 1 0.000000e+00 5.651909e-07 ; 0.301543 -5.651909e-07 0.000000e+00 7.227940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 902 +OG1_Lyso_115 O_Lyso_117 1 0.000000e+00 1.018215e-06 ; 0.316704 -1.018215e-06 0.000000e+00 1.569554e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 886 903 +OG1_Lyso_115 CA_Lyso_118 1 0.000000e+00 6.476811e-06 ; 0.369499 -6.476811e-06 0.000000e+00 3.355385e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 905 +OG1_Lyso_115 CB_Lyso_118 1 0.000000e+00 3.128770e-06 ; 0.347761 -3.128770e-06 1.010607e-03 3.243930e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 906 OG1_Lyso_115 CG_Lyso_118 1 0.000000e+00 6.962452e-06 ; 0.371732 -6.962452e-06 2.156790e-03 5.826117e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 886 907 OG1_Lyso_115 CD1_Lyso_118 1 1.599471e-03 7.386827e-06 ; 0.408082 8.658348e-02 1.746390e-02 3.300392e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 886 908 OG1_Lyso_115 CD2_Lyso_118 1 1.599471e-03 7.386827e-06 ; 0.408082 8.658348e-02 1.746390e-02 3.300392e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 886 909 -OG1_Lyso_115 CD_Lyso_119 1 0.000000e+00 4.315864e-06 ; 0.357209 -4.315864e-06 4.995000e-05 1.831255e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 916 +OG1_Lyso_115 CG_Lyso_119 1 0.000000e+00 2.803095e-06 ; 0.344590 -2.803095e-06 0.000000e+00 1.508780e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 915 +OG1_Lyso_115 CD_Lyso_119 1 0.000000e+00 2.885505e-06 ; 0.345423 -2.885505e-06 4.995000e-05 1.831255e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 886 916 OG1_Lyso_115 CZ_Lyso_119 1 1.233830e-03 3.257546e-06 ; 0.371768 1.168315e-01 1.364542e-02 1.361820e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 886 918 OG1_Lyso_115 NH1_Lyso_119 1 4.465413e-04 3.933625e-07 ; 0.309615 1.267273e-01 2.322637e-02 2.027330e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 919 OG1_Lyso_115 NH2_Lyso_119 1 4.465413e-04 3.933625e-07 ; 0.309615 1.267273e-01 2.322637e-02 2.027330e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 886 920 @@ -49821,13 +56151,20 @@ CG2_Lyso_115 CB_Lyso_116 1 0.000000e+00 4.120960e-05 ; 0.431105 -4.120960e- CG2_Lyso_115 CG_Lyso_116 1 0.000000e+00 1.284178e-05 ; 0.391188 -1.284178e-05 5.242946e-02 3.192606e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 893 CG2_Lyso_115 OD1_Lyso_116 1 0.000000e+00 1.162549e-05 ; 0.387958 -1.162549e-05 7.235392e-02 2.264066e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 894 CG2_Lyso_115 ND2_Lyso_116 1 0.000000e+00 2.880018e-06 ; 0.345369 -2.880018e-06 2.035716e-02 2.321322e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 887 895 -CG2_Lyso_115 C_Lyso_116 1 0.000000e+00 7.957464e-06 ; 0.375893 -7.957464e-06 1.888500e-05 2.257907e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 896 +CG2_Lyso_115 C_Lyso_116 1 0.000000e+00 4.826238e-06 ; 0.360552 -4.826238e-06 1.888500e-05 2.257907e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 896 +CG2_Lyso_115 O_Lyso_116 1 0.000000e+00 3.244993e-06 ; 0.348820 -3.244993e-06 0.000000e+00 1.485127e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 897 +CG2_Lyso_115 N_Lyso_117 1 0.000000e+00 2.636050e-06 ; 0.342831 -2.636050e-06 0.000000e+00 6.081243e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 898 +CG2_Lyso_115 CA_Lyso_117 1 0.000000e+00 2.123438e-05 ; 0.407931 -2.123438e-05 0.000000e+00 1.117802e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 899 +CG2_Lyso_115 CB_Lyso_117 1 0.000000e+00 1.455660e-05 ; 0.395295 -1.455660e-05 0.000000e+00 5.858222e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 900 +CG2_Lyso_115 OG_Lyso_117 1 0.000000e+00 4.691509e-06 ; 0.359702 -4.691509e-06 0.000000e+00 3.250060e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 887 901 +CG2_Lyso_115 C_Lyso_117 1 0.000000e+00 3.247835e-06 ; 0.348845 -3.247835e-06 0.000000e+00 1.430421e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 902 +CG2_Lyso_115 O_Lyso_117 1 0.000000e+00 3.879101e-06 ; 0.354047 -3.879101e-06 0.000000e+00 1.989572e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 887 903 +CG2_Lyso_115 N_Lyso_118 1 0.000000e+00 2.907721e-06 ; 0.345644 -2.907721e-06 0.000000e+00 2.134710e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 904 CG2_Lyso_115 CA_Lyso_118 1 0.000000e+00 1.281989e-04 ; 0.473868 -1.281989e-04 1.398662e-02 8.303822e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 905 CG2_Lyso_115 CB_Lyso_118 1 6.588422e-03 5.960519e-05 ; 0.456475 1.820618e-01 2.049191e-01 6.167332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 906 CG2_Lyso_115 CG_Lyso_118 1 8.365567e-03 1.122459e-04 ; 0.487468 1.558692e-01 2.536128e-01 1.263504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 887 907 CG2_Lyso_115 CD1_Lyso_118 1 3.913659e-03 1.912708e-05 ; 0.411950 2.001969e-01 3.669820e-01 7.791212e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 908 CG2_Lyso_115 CD2_Lyso_118 1 3.913659e-03 1.912708e-05 ; 0.411950 2.001969e-01 3.669820e-01 7.791212e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 909 -CG2_Lyso_115 N_Lyso_119 1 0.000000e+00 5.192967e-06 ; 0.362759 -5.192967e-06 4.175000e-06 2.679825e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 912 CG2_Lyso_115 CB_Lyso_119 1 8.204364e-03 9.802821e-05 ; 0.478136 1.716638e-01 4.564601e-02 1.678082e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 914 CG2_Lyso_115 CG_Lyso_119 1 3.598915e-03 2.294598e-05 ; 0.430615 1.411161e-01 5.177659e-02 3.426335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 915 CG2_Lyso_115 CD_Lyso_119 1 1.364983e-03 3.932234e-06 ; 0.377212 1.184555e-01 4.296738e-02 4.397537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 887 916 @@ -49835,6 +56172,7 @@ CG2_Lyso_115 NE_Lyso_119 1 9.779632e-04 1.599130e-06 ; 0.343237 1.495207e- CG2_Lyso_115 CZ_Lyso_119 1 1.189748e-03 2.156532e-06 ; 0.349181 1.640946e-01 8.167583e-02 3.473440e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 887 918 CG2_Lyso_115 NH1_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e-01 7.407032e-02 4.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 919 CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e-01 7.407032e-02 4.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 887 920 +CG2_Lyso_115 CE_Lyso_120 1 0.000000e+00 9.240220e-06 ; 0.380604 -9.240220e-06 0.000000e+00 2.353582e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 887 928 C_Lyso_115 CG_Lyso_116 1 0.000000e+00 7.746429e-06 ; 0.375052 -7.746429e-06 8.715126e-01 9.391037e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 888 893 C_Lyso_115 OD1_Lyso_116 1 0.000000e+00 2.938350e-06 ; 0.345946 -2.938350e-06 4.806248e-01 4.167384e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 888 894 C_Lyso_115 ND2_Lyso_116 1 0.000000e+00 1.342625e-05 ; 0.392642 -1.342625e-05 1.691888e-01 5.002195e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 888 895 @@ -49842,8 +56180,9 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- C_Lyso_115 N_Lyso_117 1 0.000000e+00 1.495810e-06 ; 0.327019 -1.495810e-06 9.999852e-01 9.496489e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 888 898 C_Lyso_115 CA_Lyso_117 1 0.000000e+00 6.300917e-06 ; 0.368652 -6.300917e-06 1.000000e+00 7.771347e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 888 899 C_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.677643e-05 ; 0.415891 -2.677643e-05 1.076211e-01 1.863331e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 888 900 - C_Lyso_115 OG_Lyso_117 1 0.000000e+00 1.024668e-06 ; 0.316871 -1.024668e-06 4.530600e-04 5.649251e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 888 901 + C_Lyso_115 OG_Lyso_117 1 0.000000e+00 8.227212e-07 ; 0.311127 -8.227212e-07 4.530600e-04 5.649251e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 888 901 C_Lyso_115 C_Lyso_117 1 3.860990e-03 1.971330e-05 ; 0.414964 1.890506e-01 8.873519e-01 2.334562e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 888 902 + C_Lyso_115 O_Lyso_117 1 0.000000e+00 4.919923e-07 ; 0.298078 -4.919923e-07 0.000000e+00 2.296699e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 888 903 C_Lyso_115 N_Lyso_118 1 2.086844e-03 3.572077e-06 ; 0.345864 3.047890e-01 9.896809e-01 2.807900e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 888 904 C_Lyso_115 CA_Lyso_118 1 5.043607e-03 2.174977e-05 ; 0.403446 2.923935e-01 9.908491e-01 3.568477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 888 905 C_Lyso_115 CB_Lyso_118 1 3.277874e-03 8.776372e-06 ; 0.372638 3.060621e-01 9.878614e-01 2.734915e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 888 906 @@ -49869,8 +56208,8 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- O_Lyso_115 O_Lyso_116 1 0.000000e+00 2.014674e-06 ; 0.335236 -2.014674e-06 9.999965e-01 8.828207e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 897 O_Lyso_115 N_Lyso_117 1 0.000000e+00 2.739392e-06 ; 0.343931 -2.739392e-06 9.880485e-01 6.381440e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 898 O_Lyso_115 CA_Lyso_117 1 0.000000e+00 7.841376e-06 ; 0.375433 -7.841376e-06 9.652125e-01 4.930799e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 889 899 - O_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.432807e-06 ; 0.340546 -2.432807e-06 8.530125e-04 1.966108e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 889 900 - O_Lyso_115 OG_Lyso_117 1 0.000000e+00 8.382558e-07 ; 0.311612 -8.382558e-07 4.995350e-04 9.924786e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 889 901 + O_Lyso_115 CB_Lyso_117 1 0.000000e+00 2.271296e-06 ; 0.338602 -2.271296e-06 8.530125e-04 1.966108e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 889 900 + O_Lyso_115 OG_Lyso_117 1 0.000000e+00 7.794145e-07 ; 0.309728 -7.794145e-07 4.995350e-04 9.924786e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 889 901 O_Lyso_115 C_Lyso_117 1 2.072146e-03 5.322942e-06 ; 0.370074 2.016644e-01 6.554848e-01 1.352880e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 902 O_Lyso_115 O_Lyso_117 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.373635e-01 5.863726e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 903 O_Lyso_115 N_Lyso_118 1 8.053050e-04 5.549121e-07 ; 0.297197 2.921707e-01 9.695450e-01 3.506757e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 904 @@ -49890,11 +56229,10 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- O_Lyso_115 CZ_Lyso_119 1 1.003277e-03 1.058559e-06 ; 0.319067 2.377204e-01 1.397180e-01 6.087400e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 918 O_Lyso_115 NH1_Lyso_119 1 6.702263e-04 5.747645e-07 ; 0.308232 1.953858e-01 6.186761e-02 1.063422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 919 O_Lyso_115 NH2_Lyso_119 1 6.702263e-04 5.747645e-07 ; 0.308232 1.953858e-01 6.186761e-02 1.063422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 889 920 - O_Lyso_115 C_Lyso_119 1 0.000000e+00 1.234345e-06 ; 0.321825 -1.234345e-06 5.738500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 889 921 O_Lyso_115 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 922 O_Lyso_115 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 930 O_Lyso_115 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 938 - O_Lyso_115 OE1_Lyso_122 1 0.000000e+00 4.586215e-06 ; 0.359022 -4.586215e-06 4.532000e-05 8.091250e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 889 944 + O_Lyso_115 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 944 O_Lyso_115 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 947 O_Lyso_115 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 953 O_Lyso_115 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 889 956 @@ -49952,8 +56290,9 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- N_Lyso_116 ND2_Lyso_116 1 0.000000e+00 3.881434e-06 ; 0.354065 -3.881434e-06 7.147930e-01 8.793649e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 890 895 N_Lyso_116 CA_Lyso_117 1 0.000000e+00 4.359284e-06 ; 0.357507 -4.359284e-06 9.999938e-01 9.999621e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 890 899 N_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.855967e-06 ; 0.366409 -5.855967e-06 2.829157e-01 1.953472e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 890 900 - N_Lyso_116 OG_Lyso_117 1 0.000000e+00 8.526309e-07 ; 0.312054 -8.526309e-07 9.697500e-06 2.383309e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 890 901 + N_Lyso_116 OG_Lyso_117 1 0.000000e+00 3.460056e-07 ; 0.289461 -3.460056e-07 9.697500e-06 2.383309e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 890 901 N_Lyso_116 C_Lyso_117 1 2.375416e-03 1.187940e-05 ; 0.413532 1.187476e-01 3.333309e-01 3.392386e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 902 + N_Lyso_116 O_Lyso_117 1 0.000000e+00 2.337485e-07 ; 0.280153 -2.337485e-07 0.000000e+00 1.722290e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 890 903 N_Lyso_116 N_Lyso_118 1 3.342563e-03 1.018753e-05 ; 0.380772 2.741765e-01 7.674935e-01 3.924542e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 904 N_Lyso_116 CA_Lyso_118 1 1.225137e-02 1.216517e-04 ; 0.463613 3.084544e-01 7.358307e-01 1.945507e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 890 905 N_Lyso_116 CB_Lyso_118 1 7.690677e-03 5.794350e-05 ; 0.442765 2.551904e-01 1.955460e-01 8.516200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 890 906 @@ -49967,7 +56306,6 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- N_Lyso_116 CZ_Lyso_119 1 2.073699e-03 5.086665e-06 ; 0.367238 2.113481e-01 8.411225e-02 2.474425e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 918 N_Lyso_116 NH1_Lyso_119 1 9.917158e-04 1.188008e-06 ; 0.325891 2.069641e-01 7.730770e-02 5.872250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 919 N_Lyso_116 NH2_Lyso_119 1 9.917158e-04 1.188008e-06 ; 0.325891 2.069641e-01 7.730770e-02 5.872250e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 890 920 - N_Lyso_116 CG_Lyso_132 1 0.000000e+00 2.799717e-06 ; 0.344556 -2.799717e-06 5.312500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 890 1028 CA_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.147583e-05 ; 0.439171 -5.147583e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 900 CA_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.465567e-05 ; 0.395519 -1.465567e-05 7.039913e-01 6.419309e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 891 901 CA_Lyso_116 C_Lyso_117 1 0.000000e+00 1.031541e-05 ; 0.384111 -1.031541e-05 9.999967e-01 9.999992e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 902 @@ -49976,7 +56314,10 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CA_Lyso_116 CA_Lyso_118 1 0.000000e+00 2.571983e-05 ; 0.414498 -2.571983e-05 9.955440e-01 4.213223e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 905 CA_Lyso_116 CB_Lyso_118 1 7.471227e-03 1.372251e-04 ; 0.513657 1.016928e-01 9.174207e-01 1.296356e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 906 CA_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.358719e-04 ; 0.498566 -2.358719e-04 1.841544e-01 1.906639e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 907 + CA_Lyso_116 CD1_Lyso_118 1 0.000000e+00 1.577731e-05 ; 0.397957 -1.577731e-05 0.000000e+00 3.633848e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 908 + CA_Lyso_116 CD2_Lyso_118 1 0.000000e+00 1.577731e-05 ; 0.397957 -1.577731e-05 0.000000e+00 3.633848e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 909 CA_Lyso_116 C_Lyso_118 1 9.239435e-03 1.235408e-04 ; 0.487185 1.727509e-01 6.859429e-01 2.469524e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 910 + CA_Lyso_116 O_Lyso_118 1 0.000000e+00 2.563321e-06 ; 0.342032 -2.563321e-06 0.000000e+00 3.153514e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 911 CA_Lyso_116 N_Lyso_119 1 5.852680e-03 2.839341e-05 ; 0.411444 3.016004e-01 9.872871e-01 2.978360e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 912 CA_Lyso_116 CA_Lyso_119 1 9.382307e-03 9.353093e-05 ; 0.463918 2.352903e-01 9.884776e-01 1.068199e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 913 CA_Lyso_116 CB_Lyso_119 1 4.287897e-03 1.897830e-05 ; 0.405199 2.421984e-01 9.882983e-01 9.350667e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 914 @@ -49987,24 +56328,32 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CA_Lyso_116 NH1_Lyso_119 1 1.030270e-03 1.229887e-06 ; 0.325701 2.157627e-01 2.828263e-01 4.450377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 919 CA_Lyso_116 NH2_Lyso_119 1 1.030270e-03 1.229887e-06 ; 0.325701 2.157627e-01 2.828263e-01 4.450377e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 920 CA_Lyso_116 C_Lyso_119 1 1.479278e-02 2.163528e-04 ; 0.494522 2.528581e-01 1.869638e-01 5.027025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 921 + CA_Lyso_116 O_Lyso_119 1 0.000000e+00 4.188553e-06 ; 0.356319 -4.188553e-06 0.000000e+00 1.522695e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 922 CA_Lyso_116 N_Lyso_120 1 1.270251e-02 1.263672e-04 ; 0.463757 3.192162e-01 6.703633e-01 2.823750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 891 923 CA_Lyso_116 CA_Lyso_120 1 3.867641e-02 1.151994e-03 ; 0.556759 3.246251e-01 7.438964e-01 6.287425e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 924 CA_Lyso_116 CB_Lyso_120 1 2.555409e-02 5.132694e-04 ; 0.521372 3.180647e-01 6.556732e-01 6.389925e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 925 CA_Lyso_116 CG_Lyso_120 1 1.602264e-02 1.894594e-04 ; 0.477306 3.387601e-01 9.764225e-01 1.137600e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 926 CA_Lyso_116 SD_Lyso_120 1 1.027867e-02 8.196600e-05 ; 0.446975 3.222403e-01 7.105305e-01 1.046480e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 891 927 CA_Lyso_116 CE_Lyso_120 1 6.956134e-03 4.285939e-05 ; 0.428167 2.822474e-01 8.509796e-01 3.725510e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 891 928 - CA_Lyso_116 CA_Lyso_129 1 0.000000e+00 1.015694e-04 ; 0.464762 -1.015694e-04 3.960000e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 1009 CA_Lyso_116 CA_Lyso_132 1 1.613142e-02 4.111941e-04 ; 0.542495 1.582116e-01 3.025518e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 891 1026 CA_Lyso_116 CB_Lyso_132 1 1.352918e-02 1.633277e-04 ; 0.478959 2.801707e-01 3.162339e-01 2.495750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 891 1027 CA_Lyso_116 CG_Lyso_132 1 9.938823e-03 8.074996e-05 ; 0.448368 3.058212e-01 5.180469e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 1028 CA_Lyso_116 OD1_Lyso_132 1 3.910888e-03 1.287780e-05 ; 0.385710 2.969265e-01 4.365524e-01 9.950000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 1029 CA_Lyso_116 ND2_Lyso_132 1 6.850686e-03 3.870267e-05 ; 0.422021 3.031568e-01 4.921552e-01 2.502000e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 891 1030 - CA_Lyso_116 C_Lyso_132 1 0.000000e+00 1.590067e-05 ; 0.398215 -1.590067e-05 3.455000e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 891 1031 - CA_Lyso_116 O_Lyso_132 1 0.000000e+00 5.776700e-06 ; 0.365993 -5.776700e-06 1.117400e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 891 1032 CB_Lyso_116 CA_Lyso_117 1 0.000000e+00 2.575810e-05 ; 0.414549 -2.575810e-05 9.999916e-01 9.999979e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 899 CB_Lyso_116 CB_Lyso_117 1 0.000000e+00 1.632198e-05 ; 0.399084 -1.632198e-05 9.508849e-01 4.623568e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 900 CB_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.058638e-05 ; 0.384942 -1.058638e-05 9.872465e-02 3.661285e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 892 901 CB_Lyso_116 C_Lyso_117 1 0.000000e+00 9.535515e-05 ; 0.462323 -9.535515e-05 2.796831e-02 6.103952e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 902 + CB_Lyso_116 O_Lyso_117 1 0.000000e+00 2.041369e-06 ; 0.335604 -2.041369e-06 0.000000e+00 2.757333e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 903 + CB_Lyso_116 N_Lyso_118 1 0.000000e+00 3.372391e-06 ; 0.349941 -3.372391e-06 0.000000e+00 1.247120e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 904 + CB_Lyso_116 CA_Lyso_118 1 0.000000e+00 2.758607e-05 ; 0.416925 -2.758607e-05 0.000000e+00 1.495937e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 905 + CB_Lyso_116 CB_Lyso_118 1 0.000000e+00 1.241828e-05 ; 0.390096 -1.241828e-05 0.000000e+00 7.882613e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 906 + CB_Lyso_116 CG_Lyso_118 1 0.000000e+00 3.330365e-05 ; 0.423520 -3.330365e-05 0.000000e+00 1.195429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 907 + CB_Lyso_116 CD1_Lyso_118 1 0.000000e+00 1.073646e-05 ; 0.385394 -1.073646e-05 0.000000e+00 5.197353e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 908 + CB_Lyso_116 CD2_Lyso_118 1 0.000000e+00 1.073646e-05 ; 0.385394 -1.073646e-05 0.000000e+00 5.197353e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 909 + CB_Lyso_116 C_Lyso_118 1 0.000000e+00 3.641551e-06 ; 0.352187 -3.641551e-06 0.000000e+00 2.599011e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 910 + CB_Lyso_116 O_Lyso_118 1 0.000000e+00 2.988039e-06 ; 0.346430 -2.988039e-06 0.000000e+00 3.630340e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 911 + CB_Lyso_116 N_Lyso_119 1 0.000000e+00 4.168496e-06 ; 0.356176 -4.168496e-06 0.000000e+00 3.461252e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 912 CB_Lyso_116 CA_Lyso_119 1 0.000000e+00 9.813958e-05 ; 0.463433 -9.813958e-05 3.068764e-02 1.505299e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 892 913 CB_Lyso_116 CB_Lyso_119 1 8.296287e-03 1.071141e-04 ; 0.484351 1.606426e-01 2.525857e-01 1.147950e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 914 CB_Lyso_116 CG_Lyso_119 1 0.000000e+00 6.004377e-05 ; 0.444842 -6.004377e-05 1.296034e-02 1.221011e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 915 @@ -50013,7 +56362,7 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CB_Lyso_116 CZ_Lyso_119 1 3.528614e-03 1.680494e-05 ; 0.410178 1.852300e-01 1.915576e-01 5.424220e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 918 CB_Lyso_116 NH1_Lyso_119 1 1.178629e-03 1.893080e-06 ; 0.342215 1.834532e-01 2.231893e-01 6.539732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 919 CB_Lyso_116 NH2_Lyso_119 1 1.178629e-03 1.893080e-06 ; 0.342215 1.834532e-01 2.231893e-01 6.539732e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 892 920 - CB_Lyso_116 CB_Lyso_120 1 0.000000e+00 1.594015e-05 ; 0.398298 -1.594015e-05 1.165145e-03 1.148587e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 925 + CB_Lyso_116 O_Lyso_119 1 0.000000e+00 2.088743e-06 ; 0.336246 -2.088743e-06 0.000000e+00 1.826655e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 922 CB_Lyso_116 CG_Lyso_120 1 1.459101e-02 1.907034e-04 ; 0.485339 2.790952e-01 5.072723e-01 2.359665e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 926 CB_Lyso_116 SD_Lyso_120 1 6.588670e-03 3.684029e-05 ; 0.421296 2.945862e-01 5.484923e-01 1.893745e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 892 927 CB_Lyso_116 CE_Lyso_120 1 3.072168e-03 8.926048e-06 ; 0.377748 2.643447e-01 8.451536e-01 5.221730e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 892 928 @@ -50022,13 +56371,21 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CB_Lyso_116 CG_Lyso_132 1 3.127326e-03 7.551569e-06 ; 0.366278 3.237793e-01 7.318876e-01 2.496000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 892 1028 CB_Lyso_116 OD1_Lyso_132 1 1.048528e-03 8.834874e-07 ; 0.307329 3.110999e-01 5.734335e-01 2.496500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 892 1029 CB_Lyso_116 ND2_Lyso_132 1 1.850568e-03 2.666406e-06 ; 0.336076 3.210879e-01 6.949477e-01 2.501500e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 892 1030 - CB_Lyso_116 CD_Lyso_135 1 0.000000e+00 1.794030e-05 ; 0.402241 -1.794030e-05 4.991975e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 1050 - CB_Lyso_116 CE_Lyso_135 1 0.000000e+00 1.793812e-05 ; 0.402236 -1.793812e-05 4.996600e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 892 1051 CG_Lyso_116 O_Lyso_116 1 0.000000e+00 1.795351e-06 ; 0.332031 -1.795351e-06 6.492163e-01 7.085324e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 897 CG_Lyso_116 N_Lyso_117 1 0.000000e+00 1.843641e-06 ; 0.332767 -1.843641e-06 8.783481e-01 7.941989e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 898 CG_Lyso_116 CA_Lyso_117 1 0.000000e+00 1.915536e-05 ; 0.404443 -1.915536e-05 4.551220e-01 4.406557e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 899 CG_Lyso_116 CB_Lyso_117 1 0.000000e+00 5.969559e-06 ; 0.366996 -5.969559e-06 5.635273e-02 5.269260e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 900 CG_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.434753e-06 ; 0.325885 -1.434753e-06 3.571892e-02 1.150449e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 893 901 + CG_Lyso_116 C_Lyso_117 1 0.000000e+00 2.074869e-06 ; 0.336059 -2.074869e-06 0.000000e+00 1.440856e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 902 + CG_Lyso_116 O_Lyso_117 1 0.000000e+00 8.211918e-07 ; 0.311079 -8.211918e-07 0.000000e+00 1.240356e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 903 + CG_Lyso_116 N_Lyso_118 1 0.000000e+00 9.923555e-07 ; 0.316026 -9.923555e-07 0.000000e+00 2.669268e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 904 + CG_Lyso_116 CA_Lyso_118 1 0.000000e+00 8.650065e-06 ; 0.378517 -8.650065e-06 0.000000e+00 3.943854e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 905 + CG_Lyso_116 CB_Lyso_118 1 0.000000e+00 4.291932e-06 ; 0.357043 -4.291932e-06 0.000000e+00 2.840537e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 906 + CG_Lyso_116 CG_Lyso_118 1 0.000000e+00 9.823206e-06 ; 0.382550 -9.823206e-06 0.000000e+00 4.732922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 907 + CG_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.048227e-06 ; 0.347006 -3.048227e-06 0.000000e+00 2.246095e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 908 + CG_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.048227e-06 ; 0.347006 -3.048227e-06 0.000000e+00 2.246095e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 909 + CG_Lyso_116 C_Lyso_118 1 0.000000e+00 3.049521e-06 ; 0.347019 -3.049521e-06 0.000000e+00 4.484522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 910 + CG_Lyso_116 O_Lyso_118 1 0.000000e+00 4.395365e-07 ; 0.295291 -4.395365e-07 0.000000e+00 1.154338e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 911 CG_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.445788e-05 ; 0.395071 -1.445788e-05 1.653207e-03 3.345140e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 913 CG_Lyso_116 CB_Lyso_119 1 3.865749e-03 2.876871e-05 ; 0.441856 1.298635e-01 4.698632e-02 3.861055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 914 CG_Lyso_116 CG_Lyso_119 1 0.000000e+00 4.540564e-05 ; 0.434603 -4.540564e-05 7.891797e-03 4.898527e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 915 @@ -50037,21 +56394,14 @@ CG2_Lyso_115 NH2_Lyso_119 1 7.683504e-04 1.025735e-06 ; 0.331828 1.438876e- CG_Lyso_116 CZ_Lyso_119 1 2.992553e-03 1.049469e-05 ; 0.389782 2.133311e-01 2.107771e-01 3.475535e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 918 CG_Lyso_116 NH1_Lyso_119 1 6.872187e-04 6.095597e-07 ; 0.309970 1.936929e-01 2.388368e-01 5.746655e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 919 CG_Lyso_116 NH2_Lyso_119 1 6.872187e-04 6.095597e-07 ; 0.309970 1.936929e-01 2.388368e-01 5.746655e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 893 920 - CG_Lyso_116 CB_Lyso_120 1 0.000000e+00 6.755910e-06 ; 0.370801 -6.755910e-06 9.318500e-04 7.796250e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 925 CG_Lyso_116 CG_Lyso_120 1 6.880281e-03 4.482228e-05 ; 0.432163 2.640331e-01 2.769645e-01 1.721500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 926 CG_Lyso_116 SD_Lyso_120 1 3.806529e-03 1.386974e-05 ; 0.392274 2.611741e-01 2.442220e-01 1.603837e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 893 927 CG_Lyso_116 CE_Lyso_120 1 1.428858e-03 1.982764e-06 ; 0.333975 2.574229e-01 6.062760e-01 4.279515e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 893 928 - CG_Lyso_116 CG_Lyso_128 1 0.000000e+00 1.099832e-05 ; 0.386169 -1.099832e-05 1.164750e-05 1.077000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1002 CG_Lyso_116 CA_Lyso_132 1 4.732092e-03 3.913299e-05 ; 0.449692 1.430551e-01 2.260147e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 893 1026 CG_Lyso_116 CB_Lyso_132 1 3.349972e-03 1.159383e-05 ; 0.388924 2.419888e-01 1.516782e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1027 CG_Lyso_116 CG_Lyso_132 1 3.094343e-03 8.488471e-06 ; 0.374148 2.819990e-01 3.275570e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 893 1028 CG_Lyso_116 OD1_Lyso_132 1 1.392590e-03 1.862621e-06 ; 0.331933 2.602928e-01 2.157192e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 1029 CG_Lyso_116 ND2_Lyso_132 1 1.399239e-03 1.631875e-06 ; 0.324439 2.999418e-01 4.626309e-01 2.464750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 893 1030 - CG_Lyso_116 CB_Lyso_135 1 0.000000e+00 7.358931e-06 ; 0.373452 -7.358931e-06 4.998450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1048 - CG_Lyso_116 CD_Lyso_135 1 0.000000e+00 6.375649e-06 ; 0.369015 -6.375649e-06 1.380157e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1050 - CG_Lyso_116 CE_Lyso_135 1 0.000000e+00 7.358659e-06 ; 0.373451 -7.358659e-06 4.999850e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 893 1051 - CG_Lyso_116 NZ_Lyso_135 1 0.000000e+00 2.845248e-06 ; 0.345019 -2.845248e-06 7.717125e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 893 1052 - CG_Lyso_116 O_Lyso_135 1 0.000000e+00 1.287942e-06 ; 0.322967 -1.287942e-06 3.755250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 893 1054 OD1_Lyso_116 OD1_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 894 OD1_Lyso_116 C_Lyso_116 1 0.000000e+00 9.700758e-07 ; 0.315428 -9.700758e-07 8.893623e-01 6.765392e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 896 OD1_Lyso_116 O_Lyso_116 1 0.000000e+00 1.569088e-06 ; 0.328325 -1.569088e-06 8.221016e-01 5.447853e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 897 @@ -50059,8 +56409,16 @@ OD1_Lyso_116 N_Lyso_117 1 0.000000e+00 3.266342e-07 ; 0.288075 -3.266342e- OD1_Lyso_116 CA_Lyso_117 1 0.000000e+00 3.881548e-06 ; 0.354066 -3.881548e-06 1.129826e-01 2.305083e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 899 OD1_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.598684e-06 ; 0.342423 -2.598684e-06 5.861983e-02 3.621917e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 900 OD1_Lyso_116 OG_Lyso_117 1 0.000000e+00 5.400005e-07 ; 0.300400 -5.400005e-07 4.943211e-02 1.313067e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 894 901 -OD1_Lyso_116 O_Lyso_117 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 903 -OD1_Lyso_116 O_Lyso_118 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 911 +OD1_Lyso_116 C_Lyso_117 1 0.000000e+00 6.555514e-07 ; 0.305293 -6.555514e-07 0.000000e+00 8.055150e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 902 +OD1_Lyso_116 O_Lyso_117 1 0.000000e+00 1.133579e-05 ; 0.387143 -1.133579e-05 0.000000e+00 2.049076e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 903 +OD1_Lyso_116 N_Lyso_118 1 0.000000e+00 1.096414e-06 ; 0.318663 -1.096414e-06 0.000000e+00 2.186058e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 904 +OD1_Lyso_116 CA_Lyso_118 1 0.000000e+00 5.406948e-06 ; 0.363982 -5.406948e-06 0.000000e+00 3.457851e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 905 +OD1_Lyso_116 CB_Lyso_118 1 0.000000e+00 4.530651e-06 ; 0.358658 -4.530651e-06 0.000000e+00 2.471063e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 906 +OD1_Lyso_116 CG_Lyso_118 1 0.000000e+00 8.313238e-06 ; 0.377266 -8.313238e-06 0.000000e+00 3.681321e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 907 +OD1_Lyso_116 CD1_Lyso_118 1 0.000000e+00 2.609237e-06 ; 0.342539 -2.609237e-06 0.000000e+00 1.677876e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 908 +OD1_Lyso_116 CD2_Lyso_118 1 0.000000e+00 2.609237e-06 ; 0.342539 -2.609237e-06 0.000000e+00 1.677876e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 909 +OD1_Lyso_116 C_Lyso_118 1 0.000000e+00 9.933477e-07 ; 0.316052 -9.933477e-07 0.000000e+00 5.375210e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 910 +OD1_Lyso_116 O_Lyso_118 1 0.000000e+00 9.326656e-06 ; 0.380900 -9.326656e-06 0.000000e+00 2.771968e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 911 OD1_Lyso_116 CA_Lyso_119 1 0.000000e+00 7.712582e-05 ; 0.454220 -7.712582e-05 6.950247e-03 3.148252e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 913 OD1_Lyso_116 CB_Lyso_119 1 1.660935e-03 3.733049e-06 ; 0.361925 1.847488e-01 1.048552e-01 2.996742e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 914 OD1_Lyso_116 CG_Lyso_119 1 8.499899e-04 1.581726e-06 ; 0.350714 1.141921e-01 3.525937e-02 3.917185e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 915 @@ -50069,8 +56427,7 @@ OD1_Lyso_116 NE_Lyso_119 1 3.226584e-04 1.270056e-07 ; 0.270716 2.049289e- OD1_Lyso_116 CZ_Lyso_119 1 8.193758e-04 7.520314e-07 ; 0.311740 2.231877e-01 2.518835e-01 3.435785e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 918 OD1_Lyso_116 NH1_Lyso_119 1 1.867445e-04 4.248600e-08 ; 0.247077 2.052058e-01 2.565791e-01 4.946775e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 919 OD1_Lyso_116 NH2_Lyso_119 1 1.867445e-04 4.248600e-08 ; 0.247077 2.052058e-01 2.565791e-01 4.946775e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 920 -OD1_Lyso_116 O_Lyso_119 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 922 -OD1_Lyso_116 CA_Lyso_120 1 0.000000e+00 5.208227e-06 ; 0.362848 -5.208227e-06 2.735875e-04 3.854100e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 894 924 +OD1_Lyso_116 O_Lyso_119 1 0.000000e+00 3.215804e-06 ; 0.348557 -3.215804e-06 0.000000e+00 2.306860e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 922 OD1_Lyso_116 CG_Lyso_120 1 2.081191e-03 4.163007e-06 ; 0.354963 2.601097e-01 2.149608e-01 1.138262e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 926 OD1_Lyso_116 SD_Lyso_120 1 1.320876e-03 1.941132e-06 ; 0.337183 2.247029e-01 1.087591e-01 1.375062e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 894 927 OD1_Lyso_116 CE_Lyso_120 1 7.061134e-04 4.917747e-07 ; 0.297725 2.534678e-01 3.935776e-01 2.997832e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 894 928 @@ -50081,17 +56438,13 @@ OD1_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 953 OD1_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 956 OD1_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 965 -OD1_Lyso_116 NH1_Lyso_125 1 0.000000e+00 9.860816e-07 ; 0.315859 -9.860816e-07 1.452500e-06 1.075575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 973 -OD1_Lyso_116 NH2_Lyso_125 1 0.000000e+00 9.860816e-07 ; 0.315859 -9.860816e-07 1.452500e-06 1.075575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 894 974 OD1_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 976 OD1_Lyso_116 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 990 OD1_Lyso_116 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 995 OD1_Lyso_116 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 996 OD1_Lyso_116 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 998 -OD1_Lyso_116 CB_Lyso_128 1 0.000000e+00 3.556363e-06 ; 0.351493 -3.556363e-06 9.700000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 1001 -OD1_Lyso_116 CG_Lyso_128 1 0.000000e+00 2.430538e-06 ; 0.340519 -2.430538e-06 3.747925e-04 2.501500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 894 1002 -OD1_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.567830e-06 ; 0.342082 -2.567830e-06 9.898600e-04 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 894 1004 -OD1_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.567830e-06 ; 0.342082 -2.567830e-06 9.898600e-04 2.501250e-05 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 894 1005 +OD1_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 1004 +OD1_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 894 1005 OD1_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1007 OD1_Lyso_116 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1012 OD1_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1017 @@ -50101,11 +56454,10 @@ OD1_Lyso_116 CB_Lyso_132 1 8.420330e-04 9.863889e-07 ; 0.324678 1.797008e- OD1_Lyso_116 CG_Lyso_132 1 6.244697e-04 5.717799e-07 ; 0.311616 1.705037e-01 3.832873e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 1028 OD1_Lyso_116 OD1_Lyso_132 1 1.088077e-03 1.280923e-06 ; 0.324946 2.310663e-01 1.229260e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1029 OD1_Lyso_116 ND2_Lyso_132 1 2.634178e-04 9.266099e-08 ; 0.265690 1.872119e-01 5.286326e-02 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 894 1030 -OD1_Lyso_116 C_Lyso_132 1 0.000000e+00 8.438234e-07 ; 0.311784 -8.438234e-07 1.260747e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 894 1031 OD1_Lyso_116 O_Lyso_132 1 1.152710e-03 2.890291e-06 ; 0.368584 1.149313e-01 1.315549e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1032 OD1_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1040 OD1_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1045 -OD1_Lyso_116 O_Lyso_135 1 0.000000e+00 3.486055e-06 ; 0.350909 -3.486055e-06 4.992025e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 894 1054 +OD1_Lyso_116 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1054 OD1_Lyso_116 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1060 OD1_Lyso_116 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1071 OD1_Lyso_116 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 894 1085 @@ -50145,7 +56497,18 @@ ND2_Lyso_116 N_Lyso_117 1 0.000000e+00 1.774877e-05 ; 0.401881 -1.774877e- ND2_Lyso_116 CA_Lyso_117 1 0.000000e+00 5.041789e-05 ; 0.438412 -5.041789e-05 1.759869e-01 2.776543e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 899 ND2_Lyso_116 CB_Lyso_117 1 0.000000e+00 3.858785e-05 ; 0.428750 -3.858785e-05 1.458470e-02 4.229697e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 900 ND2_Lyso_116 OG_Lyso_117 1 0.000000e+00 9.988870e-06 ; 0.383083 -9.988870e-06 1.360299e-02 1.200370e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 895 901 -ND2_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.174339e-05 ; 0.388284 -1.174339e-05 9.111600e-04 7.036945e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 913 +ND2_Lyso_116 C_Lyso_117 1 0.000000e+00 2.504413e-06 ; 0.341370 -2.504413e-06 0.000000e+00 1.038342e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 902 +ND2_Lyso_116 O_Lyso_117 1 0.000000e+00 2.380463e-06 ; 0.339929 -2.380463e-06 0.000000e+00 1.034068e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 903 +ND2_Lyso_116 N_Lyso_118 1 0.000000e+00 2.235862e-06 ; 0.338159 -2.235862e-06 0.000000e+00 2.680677e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 904 +ND2_Lyso_116 CA_Lyso_118 1 0.000000e+00 1.203272e-05 ; 0.389072 -1.203272e-05 0.000000e+00 5.645446e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 905 +ND2_Lyso_116 CB_Lyso_118 1 0.000000e+00 1.166918e-05 ; 0.388079 -1.166918e-05 0.000000e+00 3.617050e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 906 +ND2_Lyso_116 CG_Lyso_118 1 0.000000e+00 1.644690e-05 ; 0.399338 -1.644690e-05 0.000000e+00 5.990683e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 907 +ND2_Lyso_116 CD1_Lyso_118 1 0.000000e+00 6.084712e-06 ; 0.367581 -6.084712e-06 0.000000e+00 2.928510e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 908 +ND2_Lyso_116 CD2_Lyso_118 1 0.000000e+00 6.084712e-06 ; 0.367581 -6.084712e-06 0.000000e+00 2.928510e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 909 +ND2_Lyso_116 C_Lyso_118 1 0.000000e+00 1.663978e-06 ; 0.329935 -1.663978e-06 0.000000e+00 1.035172e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 910 +ND2_Lyso_116 O_Lyso_118 1 0.000000e+00 2.341091e-06 ; 0.339457 -2.341091e-06 0.000000e+00 1.528865e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 911 +ND2_Lyso_116 N_Lyso_119 1 0.000000e+00 1.545907e-06 ; 0.327918 -1.545907e-06 0.000000e+00 1.702632e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 912 +ND2_Lyso_116 CA_Lyso_119 1 0.000000e+00 1.082955e-05 ; 0.385671 -1.082955e-05 9.111600e-04 7.036945e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 913 ND2_Lyso_116 CB_Lyso_119 1 0.000000e+00 3.927928e-05 ; 0.429385 -3.927928e-05 9.206415e-03 6.138052e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 914 ND2_Lyso_116 CG_Lyso_119 1 0.000000e+00 5.583236e-06 ; 0.364956 -5.583236e-06 3.220985e-03 7.640025e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 915 ND2_Lyso_116 CD_Lyso_119 1 0.000000e+00 3.405948e-05 ; 0.424313 -3.405948e-05 7.902487e-03 8.667100e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 916 @@ -50153,33 +56516,29 @@ ND2_Lyso_116 NE_Lyso_119 1 0.000000e+00 1.009661e-05 ; 0.383426 -1.009661e- ND2_Lyso_116 CZ_Lyso_119 1 8.687231e-04 2.223310e-06 ; 0.369845 8.485994e-02 3.249719e-02 6.348537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 918 ND2_Lyso_116 NH1_Lyso_119 1 3.786860e-04 2.495117e-07 ; 0.294986 1.436837e-01 1.299823e-01 8.186972e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 919 ND2_Lyso_116 NH2_Lyso_119 1 3.786860e-04 2.495117e-07 ; 0.294986 1.436837e-01 1.299823e-01 8.186972e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 920 -ND2_Lyso_116 N_Lyso_120 1 0.000000e+00 1.886670e-06 ; 0.333407 -1.886670e-06 2.778675e-04 1.427450e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 895 923 -ND2_Lyso_116 CA_Lyso_120 1 0.000000e+00 1.323771e-05 ; 0.392179 -1.323771e-05 1.308670e-03 1.344858e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 924 ND2_Lyso_116 CB_Lyso_120 1 0.000000e+00 8.093222e-05 ; 0.456048 -8.093222e-05 6.840217e-03 2.016335e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 925 ND2_Lyso_116 CG_Lyso_120 1 2.624336e-03 8.821415e-06 ; 0.387038 1.951824e-01 1.475149e-01 3.449072e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 926 ND2_Lyso_116 SD_Lyso_120 1 1.538020e-03 2.718045e-06 ; 0.347709 2.175743e-01 2.221854e-01 3.376395e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 895 927 ND2_Lyso_116 CE_Lyso_120 1 7.542490e-04 6.452508e-07 ; 0.308108 2.204149e-01 4.973926e-01 7.156457e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 928 -ND2_Lyso_116 CB_Lyso_128 1 0.000000e+00 1.122727e-05 ; 0.386832 -1.122727e-05 9.145000e-06 2.501750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1001 -ND2_Lyso_116 CD_Lyso_128 1 0.000000e+00 3.017446e-06 ; 0.346713 -3.017446e-06 5.001275e-04 4.974250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1003 -ND2_Lyso_116 OE1_Lyso_128 1 0.000000e+00 7.773181e-07 ; 0.309659 -7.773181e-07 5.000650e-04 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 895 1004 -ND2_Lyso_116 OE2_Lyso_128 1 0.000000e+00 7.773181e-07 ; 0.309659 -7.773181e-07 5.000650e-04 0.000000e+00 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 895 1005 -ND2_Lyso_116 CA_Lyso_129 1 0.000000e+00 1.520847e-05 ; 0.396741 -1.520847e-05 4.870800e-04 0.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1009 +ND2_Lyso_116 CG_Lyso_121 1 0.000000e+00 1.316223e-05 ; 0.391992 -1.316223e-05 0.000000e+00 1.527525e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 934 +ND2_Lyso_116 CD1_Lyso_121 1 0.000000e+00 4.771112e-06 ; 0.360207 -4.771112e-06 0.000000e+00 1.538212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 935 +ND2_Lyso_116 CD2_Lyso_121 1 0.000000e+00 4.771112e-06 ; 0.360207 -4.771112e-06 0.000000e+00 1.538212e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 895 936 ND2_Lyso_116 CA_Lyso_132 1 5.537517e-03 3.802010e-05 ; 0.435963 2.016308e-01 6.976738e-02 2.456250e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1026 ND2_Lyso_116 CB_Lyso_132 1 2.308894e-03 4.866372e-06 ; 0.358069 2.738690e-01 2.801206e-01 2.500750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1027 ND2_Lyso_116 CG_Lyso_132 1 1.024532e-03 9.012895e-07 ; 0.309545 2.911565e-01 3.906756e-01 2.497750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1028 ND2_Lyso_116 OD1_Lyso_132 1 3.408463e-04 1.034445e-07 ; 0.259234 2.807694e-01 3.198980e-01 2.499500e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 1029 ND2_Lyso_116 ND2_Lyso_132 1 7.177873e-04 4.213528e-07 ; 0.289362 3.056931e-01 5.167714e-01 2.130250e-05 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 895 1030 -ND2_Lyso_116 CA_Lyso_135 1 0.000000e+00 1.406818e-05 ; 0.394173 -1.406818e-05 8.628875e-04 2.498500e-05 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 895 1047 ND2_Lyso_116 CD_Lyso_135 1 1.024257e-03 3.639951e-06 ; 0.390644 7.205472e-02 5.764860e-03 2.434250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 895 1050 -ND2_Lyso_116 C_Lyso_135 1 0.000000e+00 3.019377e-06 ; 0.346731 -3.019377e-06 4.977000e-04 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 895 1053 -ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e-07 9.891900e-04 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 895 1054 C_Lyso_116 OG_Lyso_117 1 0.000000e+00 8.339708e-06 ; 0.377366 -8.339708e-06 9.735891e-01 7.783736e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 896 901 C_Lyso_116 O_Lyso_117 1 0.000000e+00 6.885735e-06 ; 0.371389 -6.885735e-06 9.938706e-01 8.951416e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 903 C_Lyso_116 N_Lyso_118 1 0.000000e+00 1.153274e-06 ; 0.320008 -1.153274e-06 1.000000e+00 9.523804e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 896 904 C_Lyso_116 CA_Lyso_118 1 0.000000e+00 4.254917e-06 ; 0.356786 -4.254917e-06 9.984744e-01 8.012346e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 905 C_Lyso_116 CB_Lyso_118 1 2.693639e-03 2.426044e-05 ; 0.456135 7.476875e-02 7.580177e-01 1.798204e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 896 906 C_Lyso_116 CG_Lyso_118 1 0.000000e+00 2.165800e-04 ; 0.495034 -2.165800e-04 9.330822e-03 2.406850e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 907 + C_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.327285e-06 ; 0.349549 -3.327285e-06 0.000000e+00 2.910364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 896 908 + C_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.327285e-06 ; 0.349549 -3.327285e-06 0.000000e+00 2.910364e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 896 909 C_Lyso_116 C_Lyso_118 1 3.001783e-03 1.373865e-05 ; 0.407469 1.639663e-01 9.650293e-01 4.114135e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 910 + C_Lyso_116 O_Lyso_118 1 0.000000e+00 5.098764e-07 ; 0.298966 -5.098764e-07 0.000000e+00 3.265971e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 911 C_Lyso_116 N_Lyso_119 1 1.776150e-03 2.848748e-06 ; 0.342134 2.768504e-01 9.859971e-01 4.789000e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 896 912 C_Lyso_116 CA_Lyso_119 1 4.488904e-03 1.976414e-05 ; 0.404846 2.548841e-01 9.876954e-01 7.320887e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 896 913 C_Lyso_116 CB_Lyso_119 1 3.553080e-03 1.185023e-05 ; 0.386533 2.663320e-01 9.862931e-01 5.865125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 896 914 @@ -50202,7 +56561,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_116 CG_Lyso_132 1 4.374187e-03 1.690215e-05 ; 0.396133 2.830041e-01 3.339541e-01 2.498250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 1028 C_Lyso_116 OD1_Lyso_132 1 1.670424e-03 2.499087e-06 ; 0.338189 2.791335e-01 3.099850e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 896 1029 C_Lyso_116 ND2_Lyso_132 1 1.635812e-03 2.532931e-06 ; 0.340133 2.641091e-01 2.321571e-01 2.500750e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 896 1030 - C_Lyso_116 C_Lyso_132 1 0.000000e+00 4.584941e-06 ; 0.359014 -4.584941e-06 9.697500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 896 1031 O_Lyso_116 O_Lyso_116 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 897 O_Lyso_116 CB_Lyso_117 1 0.000000e+00 2.314916e-05 ; 0.410876 -2.314916e-05 1.000000e+00 9.999294e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 897 900 O_Lyso_116 OG_Lyso_117 1 0.000000e+00 1.478987e-06 ; 0.326711 -1.478987e-06 5.537657e-03 1.605081e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 897 901 @@ -50211,6 +56569,9 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 N_Lyso_118 1 0.000000e+00 1.621583e-06 ; 0.329227 -1.621583e-06 9.852989e-01 6.839433e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 897 904 O_Lyso_116 CA_Lyso_118 1 0.000000e+00 3.547316e-06 ; 0.351419 -3.547316e-06 9.805542e-01 5.304412e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 905 O_Lyso_116 CB_Lyso_118 1 0.000000e+00 3.083070e-05 ; 0.420806 -3.083070e-05 2.596836e-02 1.784982e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 897 906 + O_Lyso_116 CG_Lyso_118 1 0.000000e+00 7.206828e-06 ; 0.372802 -7.206828e-06 0.000000e+00 2.642636e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 907 + O_Lyso_116 CD1_Lyso_118 1 0.000000e+00 3.347203e-06 ; 0.349722 -3.347203e-06 0.000000e+00 1.196484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 897 908 + O_Lyso_116 CD2_Lyso_118 1 0.000000e+00 3.347203e-06 ; 0.349722 -3.347203e-06 0.000000e+00 1.196484e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 897 909 O_Lyso_116 C_Lyso_118 1 1.392082e-03 2.744154e-06 ; 0.354098 1.765473e-01 9.268375e-01 3.101721e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 897 910 O_Lyso_116 O_Lyso_118 1 2.022151e-03 1.274741e-05 ; 0.429802 8.019465e-02 4.618937e-01 9.870919e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 911 O_Lyso_116 N_Lyso_119 1 4.352080e-04 1.902455e-07 ; 0.275488 2.488968e-01 9.820255e-01 8.167690e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 897 912 @@ -50234,7 +56595,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 938 O_Lyso_116 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 944 O_Lyso_116 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 947 - O_Lyso_116 OE1_Lyso_123 1 0.000000e+00 4.325364e-06 ; 0.357274 -4.325364e-06 8.004750e-05 1.249950e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 953 + O_Lyso_116 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 953 O_Lyso_116 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 956 O_Lyso_116 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 965 O_Lyso_116 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 976 @@ -50245,7 +56606,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 897 1004 O_Lyso_116 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 897 1005 O_Lyso_116 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1007 - O_Lyso_116 O_Lyso_129 1 0.000000e+00 3.890038e-06 ; 0.354130 -3.890038e-06 2.068500e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1012 + O_Lyso_116 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1012 O_Lyso_116 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1017 O_Lyso_116 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1024 O_Lyso_116 CA_Lyso_132 1 2.420518e-03 1.536066e-05 ; 0.430279 9.535567e-02 9.026392e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 897 1026 @@ -50253,7 +56614,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_116 CG_Lyso_132 1 7.720425e-04 9.202373e-07 ; 0.325619 1.619282e-01 3.249819e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 897 1028 O_Lyso_116 OD1_Lyso_132 1 2.861379e-03 7.951550e-06 ; 0.374955 2.574180e-01 2.041103e-01 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1029 O_Lyso_116 ND2_Lyso_132 1 2.442324e-04 8.533484e-08 ; 0.265392 1.747512e-01 4.159305e-02 1.261250e-05 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 897 1030 - O_Lyso_116 O_Lyso_132 1 0.000000e+00 7.288482e-06 ; 0.373153 -7.288482e-06 1.250000e-07 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 897 1032 + O_Lyso_116 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1032 O_Lyso_116 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1040 O_Lyso_116 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1045 O_Lyso_116 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 897 1054 @@ -50293,11 +56654,14 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_117 CA_Lyso_118 1 0.000000e+00 4.146319e-06 ; 0.356018 -4.146319e-06 9.999887e-01 9.998740e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 905 N_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.544009e-06 ; 0.364742 -5.544009e-06 6.488406e-01 1.983565e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 906 N_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.355710e-05 ; 0.423788 -3.355710e-05 1.153995e-01 1.818766e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 907 + N_Lyso_117 CD1_Lyso_118 1 0.000000e+00 1.491213e-06 ; 0.326935 -1.491213e-06 0.000000e+00 1.416810e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 908 + N_Lyso_117 CD2_Lyso_118 1 0.000000e+00 1.491213e-06 ; 0.326935 -1.491213e-06 0.000000e+00 1.416810e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 909 N_Lyso_117 C_Lyso_118 1 2.398180e-03 1.198658e-05 ; 0.413494 1.199522e-01 3.548999e-01 3.529136e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 910 + N_Lyso_117 O_Lyso_118 1 0.000000e+00 1.929860e-07 ; 0.275715 -1.929860e-07 0.000000e+00 1.252303e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 898 911 N_Lyso_117 N_Lyso_119 1 3.609547e-03 1.167350e-05 ; 0.384555 2.790258e-01 6.650153e-01 3.097570e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 898 912 N_Lyso_117 CA_Lyso_119 1 1.284230e-02 1.343050e-04 ; 0.467636 3.069967e-01 6.263263e-01 1.703092e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 913 N_Lyso_117 CB_Lyso_119 1 4.616087e-03 3.650030e-05 ; 0.446345 1.459458e-01 2.389432e-02 8.631450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 914 - N_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.103073e-06 ; 0.355707 -4.103073e-06 8.364125e-04 1.788367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 915 + N_Lyso_117 CG_Lyso_119 1 0.000000e+00 3.797472e-06 ; 0.353420 -3.797472e-06 8.364125e-04 1.788367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 915 N_Lyso_117 N_Lyso_120 1 3.244735e-03 1.257362e-05 ; 0.396321 2.093334e-01 8.091379e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 898 923 N_Lyso_117 CA_Lyso_120 1 1.275660e-02 1.395673e-04 ; 0.471167 2.914917e-01 3.932035e-01 6.106750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 924 N_Lyso_117 CB_Lyso_120 1 7.458160e-03 4.224944e-05 ; 0.422213 3.291414e-01 8.114372e-01 2.772450e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 925 @@ -50305,14 +56669,11 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_117 SD_Lyso_120 1 2.547171e-03 5.075880e-06 ; 0.354739 3.195545e-01 6.747419e-01 3.266325e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 898 927 N_Lyso_117 CE_Lyso_120 1 3.046638e-03 7.747985e-06 ; 0.369455 2.994973e-01 4.586909e-01 1.031312e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 928 N_Lyso_117 CA_Lyso_129 1 7.281909e-03 7.375260e-05 ; 0.465145 1.797435e-01 4.578686e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1009 - N_Lyso_117 CB_Lyso_129 1 0.000000e+00 3.018131e-06 ; 0.346719 -3.018131e-06 7.473900e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 898 1010 N_Lyso_117 CA_Lyso_132 1 6.089192e-03 5.588431e-05 ; 0.457567 1.658706e-01 3.505948e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1026 N_Lyso_117 CB_Lyso_132 1 3.624445e-03 1.066821e-05 ; 0.378566 3.078447e-01 5.386162e-01 2.501500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 898 1027 N_Lyso_117 CG_Lyso_132 1 2.832740e-03 6.637054e-06 ; 0.364442 3.022583e-01 4.837198e-01 2.501250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 1028 N_Lyso_117 OD1_Lyso_132 1 5.088645e-04 2.188978e-07 ; 0.274751 2.957351e-01 4.266575e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 898 1029 N_Lyso_117 ND2_Lyso_132 1 8.280928e-04 6.528033e-07 ; 0.303937 2.626127e-01 2.255673e-01 2.498750e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 898 1030 - N_Lyso_117 C_Lyso_132 1 0.000000e+00 1.735913e-06 ; 0.331101 -1.735913e-06 5.364375e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 898 1031 - N_Lyso_117 CG_Lyso_133 1 0.000000e+00 1.082350e-05 ; 0.385654 -1.082350e-05 8.712000e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 898 1036 CA_Lyso_117 CB_Lyso_118 1 0.000000e+00 5.142049e-05 ; 0.439132 -5.142049e-05 9.999679e-01 9.999973e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 906 CA_Lyso_117 CG_Lyso_118 1 0.000000e+00 1.147653e-04 ; 0.469517 -1.147653e-04 9.999351e-01 9.962489e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 907 CA_Lyso_117 CD1_Lyso_118 1 0.000000e+00 7.011868e-05 ; 0.450629 -7.011868e-05 3.086558e-02 2.086289e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 908 @@ -50323,8 +56684,13 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 CA_Lyso_119 1 0.000000e+00 1.886592e-05 ; 0.403930 -1.886592e-05 1.000000e+00 4.769212e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 913 CA_Lyso_117 CB_Lyso_119 1 7.703937e-03 1.489112e-04 ; 0.518047 9.964103e-02 8.795133e-01 1.292841e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 914 CA_Lyso_117 CG_Lyso_119 1 0.000000e+00 2.297724e-05 ; 0.410621 -2.297724e-05 3.245037e-03 1.478175e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 915 - CA_Lyso_117 CD_Lyso_119 1 0.000000e+00 4.332624e-05 ; 0.432908 -4.332624e-05 1.259500e-05 5.016669e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 916 + CA_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.027883e-05 ; 0.406369 -2.027883e-05 1.259500e-05 5.016669e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 916 + CA_Lyso_117 NE_Lyso_119 1 0.000000e+00 3.229068e-06 ; 0.348677 -3.229068e-06 0.000000e+00 1.164713e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 917 + CA_Lyso_117 CZ_Lyso_119 1 0.000000e+00 6.241079e-06 ; 0.368359 -6.241079e-06 0.000000e+00 1.298823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 918 + CA_Lyso_117 NH1_Lyso_119 1 0.000000e+00 4.094781e-06 ; 0.355647 -4.094781e-06 0.000000e+00 1.051645e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 919 + CA_Lyso_117 NH2_Lyso_119 1 0.000000e+00 4.094781e-06 ; 0.355647 -4.094781e-06 0.000000e+00 1.051645e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 920 CA_Lyso_117 C_Lyso_119 1 7.524308e-03 8.094470e-05 ; 0.469844 1.748577e-01 9.676307e-01 3.345251e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 921 + CA_Lyso_117 O_Lyso_119 1 0.000000e+00 2.717997e-06 ; 0.343706 -2.717997e-06 0.000000e+00 4.200852e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 922 CA_Lyso_117 N_Lyso_120 1 3.570443e-03 1.103681e-05 ; 0.381669 2.887623e-01 9.999931e-01 3.862052e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 923 CA_Lyso_117 CA_Lyso_120 1 5.096126e-03 3.017343e-05 ; 0.425335 2.151769e-01 1.000000e+00 1.591376e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 924 CA_Lyso_117 CB_Lyso_120 1 1.952140e-03 4.256498e-06 ; 0.360100 2.238255e-01 9.999944e-01 1.347392e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 925 @@ -50332,6 +56698,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 SD_Lyso_120 1 1.488330e-03 2.135449e-06 ; 0.335839 2.593279e-01 8.729653e-01 5.940202e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 899 927 CA_Lyso_117 CE_Lyso_120 1 2.647351e-03 8.091329e-06 ; 0.380950 2.165425e-01 7.959106e-01 1.233743e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 928 CA_Lyso_117 C_Lyso_120 1 1.608431e-02 1.945774e-04 ; 0.479124 3.323935e-01 8.638385e-01 9.197475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 929 + CA_Lyso_117 O_Lyso_120 1 0.000000e+00 4.348734e-06 ; 0.357435 -4.348734e-06 0.000000e+00 1.959707e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 930 CA_Lyso_117 N_Lyso_121 1 1.039131e-02 7.968283e-05 ; 0.444068 3.387786e-01 9.767712e-01 7.330500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 931 CA_Lyso_117 CA_Lyso_121 1 3.395492e-02 8.518544e-04 ; 0.541058 3.383609e-01 9.689507e-01 8.221525e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 932 CA_Lyso_117 CB_Lyso_121 1 2.453884e-02 4.537562e-04 ; 0.514235 3.317611e-01 8.533905e-01 9.098275e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 933 @@ -50344,7 +56711,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_117 CB_Lyso_129 1 6.693290e-03 3.294687e-05 ; 0.412442 3.399422e-01 9.988887e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 899 1010 CA_Lyso_117 C_Lyso_129 1 1.331787e-02 1.439728e-04 ; 0.470227 3.079848e-01 5.400699e-01 2.405000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 1011 CA_Lyso_117 O_Lyso_129 1 6.526386e-03 3.663441e-05 ; 0.421570 2.906674e-01 3.870162e-01 2.502000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 899 1012 - CA_Lyso_117 N_Lyso_132 1 0.000000e+00 9.488108e-06 ; 0.381445 -9.488108e-06 2.760725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 899 1025 CA_Lyso_117 CA_Lyso_132 1 2.665752e-02 5.417266e-04 ; 0.522388 3.279436e-01 7.929491e-01 2.499500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 899 1026 CA_Lyso_117 CB_Lyso_132 1 6.501388e-03 3.110015e-05 ; 0.410481 3.397737e-01 9.956540e-01 2.501500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 899 1027 CA_Lyso_117 CG_Lyso_132 1 6.856722e-03 3.608619e-05 ; 0.417065 3.257107e-01 7.596001e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 899 1028 @@ -50363,24 +56729,35 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.156029e-05 ; 0.421627 -3.156029e-05 2.841130e-02 2.705674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 908 CB_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.156029e-05 ; 0.421627 -3.156029e-05 2.841130e-02 2.705674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 909 CB_Lyso_117 C_Lyso_118 1 0.000000e+00 8.624801e-05 ; 0.458472 -8.624801e-05 4.355221e-02 6.316328e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 910 - CB_Lyso_117 N_Lyso_120 1 0.000000e+00 4.737120e-06 ; 0.359992 -4.737120e-06 8.195225e-04 5.415940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 923 + CB_Lyso_117 O_Lyso_118 1 0.000000e+00 1.999072e-06 ; 0.335019 -1.999072e-06 0.000000e+00 2.723586e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 911 + CB_Lyso_117 N_Lyso_119 1 0.000000e+00 3.366656e-06 ; 0.349891 -3.366656e-06 0.000000e+00 1.226223e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 912 + CB_Lyso_117 CA_Lyso_119 1 0.000000e+00 2.798167e-05 ; 0.417420 -2.798167e-05 0.000000e+00 1.666663e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 913 + CB_Lyso_117 CB_Lyso_119 1 0.000000e+00 1.312637e-05 ; 0.391903 -1.312637e-05 0.000000e+00 8.238848e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 914 + CB_Lyso_117 CG_Lyso_119 1 0.000000e+00 1.623381e-05 ; 0.398904 -1.623381e-05 0.000000e+00 9.682995e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 915 + CB_Lyso_117 CD_Lyso_119 1 0.000000e+00 1.276051e-05 ; 0.390981 -1.276051e-05 0.000000e+00 5.558425e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 916 + CB_Lyso_117 CZ_Lyso_119 1 0.000000e+00 6.533217e-06 ; 0.369766 -6.533217e-06 0.000000e+00 2.570073e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 918 + CB_Lyso_117 NH1_Lyso_119 1 0.000000e+00 4.708434e-06 ; 0.359810 -4.708434e-06 0.000000e+00 1.655128e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 919 + CB_Lyso_117 NH2_Lyso_119 1 0.000000e+00 4.708434e-06 ; 0.359810 -4.708434e-06 0.000000e+00 1.655128e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 920 + CB_Lyso_117 C_Lyso_119 1 0.000000e+00 4.119477e-06 ; 0.355825 -4.119477e-06 0.000000e+00 3.802167e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 921 + CB_Lyso_117 O_Lyso_119 1 0.000000e+00 3.745674e-06 ; 0.353016 -3.745674e-06 0.000000e+00 4.958355e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 922 + CB_Lyso_117 N_Lyso_120 1 0.000000e+00 4.420057e-06 ; 0.357920 -4.420057e-06 8.195225e-04 5.415940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 923 CB_Lyso_117 CA_Lyso_120 1 1.308122e-02 2.552071e-04 ; 0.518849 1.676269e-01 6.081295e-01 2.416253e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 924 CB_Lyso_117 CB_Lyso_120 1 6.236130e-03 4.772050e-05 ; 0.443913 2.037349e-01 9.126487e-01 1.810077e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 925 CB_Lyso_117 CG_Lyso_120 1 6.924874e-03 6.532556e-05 ; 0.459669 1.835188e-01 6.409384e-01 1.875662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 926 CB_Lyso_117 SD_Lyso_120 1 2.414832e-03 6.847044e-06 ; 0.376215 2.129171e-01 6.577740e-01 1.093287e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 900 927 CB_Lyso_117 CE_Lyso_120 1 2.804260e-03 1.415890e-05 ; 0.414192 1.388503e-01 2.377556e-01 1.643472e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 928 - CB_Lyso_117 N_Lyso_121 1 0.000000e+00 5.200336e-06 ; 0.362802 -5.200336e-06 9.560500e-05 2.480575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 931 + CB_Lyso_117 C_Lyso_120 1 0.000000e+00 6.643936e-06 ; 0.370284 -6.643936e-06 0.000000e+00 1.984642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 929 + CB_Lyso_117 O_Lyso_120 1 0.000000e+00 2.221762e-06 ; 0.337980 -2.221762e-06 0.000000e+00 2.812975e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 930 CB_Lyso_117 CB_Lyso_121 1 9.155138e-03 1.500639e-04 ; 0.504005 1.396347e-01 2.416578e-02 1.645422e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 933 CB_Lyso_117 CG_Lyso_121 1 1.170250e-02 1.361364e-04 ; 0.476010 2.514912e-01 9.574484e-01 7.575485e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 934 CB_Lyso_117 CD1_Lyso_121 1 7.758087e-03 6.018220e-05 ; 0.444924 2.500237e-01 6.092494e-01 4.958540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 935 CB_Lyso_117 CD2_Lyso_121 1 7.758087e-03 6.018220e-05 ; 0.444924 2.500237e-01 6.092494e-01 4.958540e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 936 - CB_Lyso_117 O_Lyso_128 1 0.000000e+00 2.121843e-06 ; 0.336687 -2.121843e-06 1.020805e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 1007 + CB_Lyso_117 NE2_Lyso_122 1 0.000000e+00 6.538995e-06 ; 0.369793 -6.538995e-06 0.000000e+00 1.786367e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 900 945 CB_Lyso_117 N_Lyso_129 1 4.084718e-03 2.906805e-05 ; 0.438573 1.434988e-01 2.279530e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 1008 CB_Lyso_117 CA_Lyso_129 1 4.716263e-03 1.635720e-05 ; 0.389062 3.399594e-01 9.992199e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1009 CB_Lyso_117 CB_Lyso_129 1 4.811557e-03 1.710912e-05 ; 0.390682 3.382856e-01 9.675492e-01 3.332250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1010 CB_Lyso_117 C_Lyso_129 1 6.675780e-03 3.397051e-05 ; 0.414731 3.279759e-01 7.934418e-01 7.020000e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1011 CB_Lyso_117 O_Lyso_129 1 2.285520e-03 3.930144e-06 ; 0.346128 3.322780e-01 8.619213e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 900 1012 - CB_Lyso_117 N_Lyso_130 1 0.000000e+00 4.764907e-06 ; 0.360168 -4.764907e-06 2.075100e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 900 1013 CB_Lyso_117 CA_Lyso_132 1 1.415673e-02 1.485360e-04 ; 0.467891 3.373139e-01 9.496261e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1026 CB_Lyso_117 CB_Lyso_132 1 4.244353e-03 1.324987e-05 ; 0.382296 3.399003e-01 9.980826e-01 2.501250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 1027 CB_Lyso_117 CG_Lyso_132 1 4.142057e-03 1.344901e-05 ; 0.384809 3.189200e-01 6.665534e-01 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1028 @@ -50394,32 +56771,40 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_117 CG_Lyso_133 1 2.081158e-03 3.184718e-06 ; 0.339464 3.400000e-01 1.000000e+00 2.496250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 900 1036 CB_Lyso_117 CD1_Lyso_133 1 1.848365e-03 2.513240e-06 ; 0.332844 3.398457e-01 9.970348e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1037 CB_Lyso_117 CD2_Lyso_133 1 1.848365e-03 2.513240e-06 ; 0.332844 3.398457e-01 9.970348e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 900 1038 - CB_Lyso_117 C_Lyso_133 1 0.000000e+00 8.210180e-06 ; 0.376874 -8.210180e-06 2.074775e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 900 1039 - CB_Lyso_117 CB_Lyso_136 1 0.000000e+00 3.100165e-05 ; 0.421000 -3.100165e-05 1.970000e-06 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 900 1057 OG_Lyso_117 O_Lyso_117 1 0.000000e+00 3.396803e-06 ; 0.350151 -3.396803e-06 5.388994e-01 6.547699e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 903 OG_Lyso_117 N_Lyso_118 1 0.000000e+00 1.046252e-06 ; 0.317422 -1.046252e-06 6.137763e-01 6.789274e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 904 OG_Lyso_117 CA_Lyso_118 1 0.000000e+00 7.033438e-06 ; 0.372047 -7.033438e-06 4.887297e-01 4.913569e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 905 OG_Lyso_117 CB_Lyso_118 1 0.000000e+00 6.847857e-06 ; 0.371218 -6.847857e-06 9.183597e-02 5.938625e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 906 OG_Lyso_117 CG_Lyso_118 1 2.095885e-03 1.121620e-05 ; 0.418228 9.791047e-02 3.550590e-01 5.395919e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 907 - OG_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.967374e-06 ; 0.354711 -3.967374e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 908 - OG_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.967374e-06 ; 0.354711 -3.967374e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 909 - OG_Lyso_117 CA_Lyso_120 1 0.000000e+00 3.539641e-06 ; 0.351355 -3.539641e-06 7.947775e-04 1.013425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 924 + OG_Lyso_117 CD1_Lyso_118 1 0.000000e+00 3.963043e-06 ; 0.354679 -3.963043e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 908 + OG_Lyso_117 CD2_Lyso_118 1 0.000000e+00 3.963043e-06 ; 0.354679 -3.963043e-06 1.421362e-03 9.364875e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 909 + OG_Lyso_117 C_Lyso_118 1 0.000000e+00 9.864501e-07 ; 0.315868 -9.864501e-07 0.000000e+00 1.382377e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 910 + OG_Lyso_117 O_Lyso_118 1 0.000000e+00 1.051678e-06 ; 0.317558 -1.051678e-06 0.000000e+00 1.088523e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 911 + OG_Lyso_117 N_Lyso_119 1 0.000000e+00 7.090360e-07 ; 0.307295 -7.090360e-07 0.000000e+00 3.703453e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 912 + OG_Lyso_117 CA_Lyso_119 1 0.000000e+00 4.870339e-06 ; 0.360825 -4.870339e-06 0.000000e+00 5.460081e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 913 + OG_Lyso_117 CB_Lyso_119 1 0.000000e+00 3.513299e-06 ; 0.351137 -3.513299e-06 0.000000e+00 3.556126e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 914 + OG_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.460413e-06 ; 0.358191 -4.460413e-06 0.000000e+00 4.452837e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 915 + OG_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.941245e-06 ; 0.345975 -2.941245e-06 0.000000e+00 2.889204e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 916 + OG_Lyso_117 NE_Lyso_119 1 0.000000e+00 8.239487e-07 ; 0.311166 -8.239487e-07 0.000000e+00 1.408449e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 917 + OG_Lyso_117 CZ_Lyso_119 1 0.000000e+00 1.387699e-06 ; 0.324981 -1.387699e-06 0.000000e+00 1.400881e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 918 + OG_Lyso_117 NH1_Lyso_119 1 0.000000e+00 1.613888e-06 ; 0.329096 -1.613888e-06 0.000000e+00 9.685725e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 919 + OG_Lyso_117 NH2_Lyso_119 1 0.000000e+00 1.613888e-06 ; 0.329096 -1.613888e-06 0.000000e+00 9.685725e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 920 + OG_Lyso_117 C_Lyso_119 1 0.000000e+00 7.378694e-07 ; 0.308318 -7.378694e-07 0.000000e+00 1.593642e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 921 + OG_Lyso_117 O_Lyso_119 1 0.000000e+00 1.639846e-06 ; 0.329534 -1.639846e-06 0.000000e+00 2.509296e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 922 + OG_Lyso_117 N_Lyso_120 1 0.000000e+00 7.292610e-07 ; 0.308016 -7.292610e-07 0.000000e+00 2.777780e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 923 + OG_Lyso_117 CA_Lyso_120 1 0.000000e+00 3.018054e-06 ; 0.346719 -3.018054e-06 7.947775e-04 1.013425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 924 OG_Lyso_117 CB_Lyso_120 1 0.000000e+00 2.432520e-05 ; 0.412577 -2.432520e-05 2.027195e-02 8.938482e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 925 OG_Lyso_117 CG_Lyso_120 1 0.000000e+00 4.368910e-05 ; 0.433209 -4.368910e-05 1.656238e-02 9.327498e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 926 OG_Lyso_117 SD_Lyso_120 1 7.056471e-04 7.718553e-07 ; 0.320990 1.612795e-01 1.287621e-01 5.780690e-03 0.005541 0.001441 1.169207e-06 0.464543 True md_ensemble 901 927 OG_Lyso_117 CE_Lyso_120 1 3.312903e-04 3.030775e-07 ; 0.311571 9.053234e-02 5.431047e-02 9.512777e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 928 - OG_Lyso_117 CA_Lyso_121 1 0.000000e+00 8.537363e-06 ; 0.378103 -8.537363e-06 5.898750e-05 7.251000e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 932 + OG_Lyso_117 O_Lyso_120 1 0.000000e+00 3.650975e-07 ; 0.290760 -3.650975e-07 0.000000e+00 1.485437e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 930 OG_Lyso_117 CG_Lyso_121 1 1.777450e-03 5.803095e-06 ; 0.385162 1.361054e-01 5.165886e-02 3.764577e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 934 OG_Lyso_117 CD1_Lyso_121 1 1.310612e-03 2.729381e-06 ; 0.357354 1.573346e-01 6.759800e-02 3.274105e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 935 OG_Lyso_117 CD2_Lyso_121 1 1.310612e-03 2.729381e-06 ; 0.357354 1.573346e-01 6.759800e-02 3.274105e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 936 - OG_Lyso_117 O_Lyso_128 1 0.000000e+00 4.574279e-07 ; 0.296274 -4.574279e-07 2.651550e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 1007 - OG_Lyso_117 N_Lyso_129 1 0.000000e+00 7.357462e-07 ; 0.308244 -7.357462e-07 7.010650e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1008 OG_Lyso_117 CA_Lyso_129 1 1.894339e-03 2.952980e-06 ; 0.340513 3.038051e-01 4.983336e-01 1.982750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1009 OG_Lyso_117 CB_Lyso_129 1 1.197990e-03 1.512915e-06 ; 0.328771 2.371548e-01 1.382056e-01 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1010 OG_Lyso_117 C_Lyso_129 1 1.815162e-03 3.336663e-06 ; 0.349998 2.468644e-01 1.665976e-01 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 1011 OG_Lyso_117 O_Lyso_129 1 5.110275e-04 2.294511e-07 ; 0.276720 2.845368e-01 3.439502e-01 2.493500e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 901 1012 - OG_Lyso_117 N_Lyso_130 1 0.000000e+00 8.975433e-07 ; 0.313392 -8.975433e-07 1.419425e-04 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1013 - OG_Lyso_117 CA_Lyso_130 1 0.000000e+00 8.290270e-06 ; 0.377179 -8.290270e-06 7.819250e-05 0.000000e+00 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1014 OG_Lyso_117 N_Lyso_132 1 1.125549e-03 3.640956e-06 ; 0.384570 8.698680e-02 7.683795e-03 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 901 1025 OG_Lyso_117 CA_Lyso_132 1 2.479918e-03 5.018983e-06 ; 0.355656 3.063365e-01 5.232092e-01 2.501500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1026 OG_Lyso_117 CB_Lyso_132 1 7.989684e-04 5.083323e-07 ; 0.293271 3.139435e-01 6.056844e-01 2.498000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 1027 @@ -50434,9 +56819,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- OG_Lyso_117 CG_Lyso_133 1 1.355388e-03 1.350889e-06 ; 0.316053 3.399757e-01 9.995327e-01 2.501500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 901 1036 OG_Lyso_117 CD1_Lyso_133 1 1.003434e-03 7.433442e-07 ; 0.300804 3.386319e-01 9.740168e-01 2.501250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1037 OG_Lyso_117 CD2_Lyso_133 1 1.003434e-03 7.433442e-07 ; 0.300804 3.386319e-01 9.740168e-01 2.501250e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 901 1038 - OG_Lyso_117 C_Lyso_133 1 0.000000e+00 1.164505e-06 ; 0.320267 -1.164505e-06 1.266295e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 901 1039 - OG_Lyso_117 CB_Lyso_136 1 0.000000e+00 3.425506e-06 ; 0.350397 -3.425506e-06 3.186275e-04 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 901 1057 - OG_Lyso_117 OG_Lyso_136 1 0.000000e+00 5.830112e-07 ; 0.302324 -5.830112e-07 5.001100e-04 0.000000e+00 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 901 1058 C_Lyso_117 CG_Lyso_118 1 0.000000e+00 3.390624e-05 ; 0.424154 -3.390624e-05 9.999983e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 907 C_Lyso_117 CD1_Lyso_118 1 0.000000e+00 8.021503e-06 ; 0.376144 -8.021503e-06 3.384575e-02 4.353001e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 908 C_Lyso_117 CD2_Lyso_118 1 0.000000e+00 8.021503e-06 ; 0.376144 -8.021503e-06 3.384575e-02 4.353001e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 909 @@ -50444,8 +56826,14 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_117 N_Lyso_119 1 0.000000e+00 1.011665e-06 ; 0.316534 -1.011665e-06 1.000000e+00 9.680690e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 912 C_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.872927e-06 ; 0.354000 -3.872927e-06 9.999807e-01 8.198761e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 913 C_Lyso_117 CB_Lyso_119 1 0.000000e+00 1.346595e-05 ; 0.392738 -1.346595e-05 5.843675e-01 2.163874e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 914 - C_Lyso_117 CG_Lyso_119 1 0.000000e+00 6.211041e-06 ; 0.368211 -6.211041e-06 1.071937e-03 1.952317e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 915 + C_Lyso_117 CG_Lyso_119 1 0.000000e+00 5.924679e-06 ; 0.366766 -5.924679e-06 1.071937e-03 1.952317e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 915 + C_Lyso_117 CD_Lyso_119 1 0.000000e+00 3.832799e-06 ; 0.353693 -3.832799e-06 0.000000e+00 3.759126e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 916 + C_Lyso_117 NE_Lyso_119 1 0.000000e+00 1.791883e-06 ; 0.331978 -1.791883e-06 0.000000e+00 4.933870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 917 + C_Lyso_117 CZ_Lyso_119 1 0.000000e+00 2.936785e-06 ; 0.345931 -2.936785e-06 0.000000e+00 3.376337e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 902 918 + C_Lyso_117 NH1_Lyso_119 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.817372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 919 + C_Lyso_117 NH2_Lyso_119 1 0.000000e+00 1.561659e-06 ; 0.328195 -1.561659e-06 0.000000e+00 1.817372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 920 C_Lyso_117 C_Lyso_119 1 2.588778e-03 1.010175e-05 ; 0.396780 1.658568e-01 9.991891e-01 4.107590e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 902 921 + C_Lyso_117 O_Lyso_119 1 0.000000e+00 5.215289e-07 ; 0.299530 -5.215289e-07 0.000000e+00 3.399693e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 902 922 C_Lyso_117 N_Lyso_120 1 1.450118e-03 1.858825e-06 ; 0.329589 2.828187e-01 1.000000e+00 4.330040e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 902 923 C_Lyso_117 CA_Lyso_120 1 3.584500e-03 1.237910e-05 ; 0.388786 2.594825e-01 9.999677e-01 6.784192e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 924 C_Lyso_117 CB_Lyso_120 1 2.620718e-03 6.444583e-06 ; 0.367391 2.664316e-01 1.000000e+00 5.935242e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 925 @@ -50462,8 +56850,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- C_Lyso_117 CA_Lyso_129 1 1.327202e-02 1.362095e-04 ; 0.466171 3.233009e-01 7.251801e-01 2.498000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 1009 C_Lyso_117 CB_Lyso_129 1 7.235238e-03 4.054443e-05 ; 0.421450 3.227858e-01 7.180282e-01 2.386750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1010 C_Lyso_117 CB_Lyso_132 1 3.513533e-03 3.340077e-05 ; 0.460259 9.239992e-02 8.527330e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 902 1027 - C_Lyso_117 OD1_Lyso_132 1 0.000000e+00 8.735796e-07 ; 0.312686 -8.735796e-07 9.962900e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 902 1029 - C_Lyso_117 ND2_Lyso_132 1 0.000000e+00 2.692357e-06 ; 0.343435 -2.692357e-06 1.134252e-03 0.000000e+00 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 902 1030 C_Lyso_117 CG_Lyso_133 1 1.243233e-02 1.717617e-04 ; 0.489849 2.249669e-01 1.093130e-01 1.400000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 902 1036 C_Lyso_117 CD1_Lyso_133 1 3.617197e-03 2.946580e-05 ; 0.448564 1.110110e-01 1.219959e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1037 C_Lyso_117 CD2_Lyso_133 1 3.617197e-03 2.946580e-05 ; 0.448564 1.110110e-01 1.219959e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 902 1038 @@ -50477,6 +56863,12 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 N_Lyso_119 1 0.000000e+00 1.936913e-06 ; 0.334138 -1.936913e-06 9.999856e-01 6.896565e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 912 O_Lyso_117 CA_Lyso_119 1 0.000000e+00 3.999366e-06 ; 0.354949 -3.999366e-06 9.999421e-01 5.397878e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 903 913 O_Lyso_117 CB_Lyso_119 1 0.000000e+00 2.103414e-06 ; 0.336442 -2.103414e-06 2.989770e-03 2.200858e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 914 + O_Lyso_117 CG_Lyso_119 1 0.000000e+00 4.185804e-06 ; 0.356299 -4.185804e-06 0.000000e+00 2.176468e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 915 + O_Lyso_117 CD_Lyso_119 1 0.000000e+00 2.357784e-06 ; 0.339658 -2.357784e-06 0.000000e+00 7.428723e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 916 + O_Lyso_117 NE_Lyso_119 1 0.000000e+00 5.553747e-07 ; 0.301103 -5.553747e-07 0.000000e+00 1.758285e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 917 + O_Lyso_117 CZ_Lyso_119 1 0.000000e+00 5.773645e-07 ; 0.302079 -5.773645e-07 0.000000e+00 1.129108e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 918 + O_Lyso_117 NH1_Lyso_119 1 0.000000e+00 5.736511e-07 ; 0.301917 -5.736511e-07 0.000000e+00 5.169360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 919 + O_Lyso_117 NH2_Lyso_119 1 0.000000e+00 5.736511e-07 ; 0.301917 -5.736511e-07 0.000000e+00 5.169360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 920 O_Lyso_117 C_Lyso_119 1 1.393605e-03 2.560693e-06 ; 0.349974 1.896103e-01 9.829456e-01 2.558357e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 921 O_Lyso_117 O_Lyso_119 1 2.371315e-03 1.363338e-05 ; 0.423255 1.031133e-01 6.830830e-01 9.392002e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 903 922 O_Lyso_117 N_Lyso_120 1 4.418552e-04 1.885394e-07 ; 0.274381 2.588797e-01 9.999780e-01 6.863410e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 923 @@ -50493,9 +56885,7 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 CG_Lyso_121 1 9.183424e-04 6.278001e-07 ; 0.296804 3.358365e-01 9.994542e-01 1.560222e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 903 934 O_Lyso_117 CD1_Lyso_121 1 1.600428e-03 1.889200e-06 ; 0.325093 3.389491e-01 9.799805e-01 9.969100e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 935 O_Lyso_117 CD2_Lyso_121 1 1.600428e-03 1.889200e-06 ; 0.325093 3.389491e-01 9.799805e-01 9.969100e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 936 - O_Lyso_117 C_Lyso_121 1 0.000000e+00 8.938301e-07 ; 0.313284 -8.938301e-07 8.488000e-04 2.774000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 903 937 O_Lyso_117 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 938 - O_Lyso_117 N_Lyso_122 1 0.000000e+00 8.659760e-07 ; 0.312458 -8.659760e-07 7.467500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 903 939 O_Lyso_117 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 944 O_Lyso_117 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 947 O_Lyso_117 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 953 @@ -50514,11 +56904,8 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- O_Lyso_117 O_Lyso_129 1 1.989093e-03 1.335549e-05 ; 0.434344 7.406112e-02 5.991785e-03 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 903 1012 O_Lyso_117 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1017 O_Lyso_117 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1024 - O_Lyso_117 CB_Lyso_132 1 0.000000e+00 3.701038e-06 ; 0.352663 -3.701038e-06 6.065000e-06 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 903 1027 O_Lyso_117 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1029 O_Lyso_117 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1032 - O_Lyso_117 CD1_Lyso_133 1 0.000000e+00 1.901909e-06 ; 0.333631 -1.901909e-06 2.551975e-04 2.502000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 1037 - O_Lyso_117 CD2_Lyso_133 1 0.000000e+00 1.901909e-06 ; 0.333631 -1.901909e-06 2.551975e-04 2.502000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 903 1038 O_Lyso_117 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1040 O_Lyso_117 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1045 O_Lyso_117 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 903 1054 @@ -50560,19 +56947,20 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- N_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.934528e-06 ; 0.354466 -3.934528e-06 9.999899e-01 9.999618e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 913 N_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.448664e-06 ; 0.364215 -5.448664e-06 5.209107e-01 2.200850e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 914 N_Lyso_118 CG_Lyso_119 1 0.000000e+00 2.848258e-06 ; 0.345050 -2.848258e-06 1.533275e-03 1.246415e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 915 + N_Lyso_118 CD_Lyso_119 1 0.000000e+00 1.200494e-06 ; 0.321080 -1.200494e-06 0.000000e+00 6.461827e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 916 N_Lyso_118 C_Lyso_119 1 2.494348e-03 1.206202e-05 ; 0.411223 1.289537e-01 5.719853e-01 4.783242e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 904 921 + N_Lyso_118 O_Lyso_119 1 0.000000e+00 2.357759e-07 ; 0.280355 -2.357759e-07 0.000000e+00 2.056935e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 904 922 N_Lyso_118 N_Lyso_120 1 3.357972e-03 9.997735e-06 ; 0.379289 2.819633e-01 8.691612e-01 3.825962e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 904 923 N_Lyso_118 CA_Lyso_120 1 1.217731e-02 1.200199e-04 ; 0.463038 3.088798e-01 8.452287e-01 2.216532e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 924 N_Lyso_118 CB_Lyso_120 1 6.996904e-03 5.457744e-05 ; 0.445333 2.242532e-01 1.078220e-01 1.274145e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 925 - N_Lyso_118 CG_Lyso_120 1 0.000000e+00 4.471387e-06 ; 0.358264 -4.471387e-06 4.710975e-04 1.940125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 926 + N_Lyso_118 CG_Lyso_120 1 0.000000e+00 3.843237e-06 ; 0.353773 -3.843237e-06 4.710975e-04 1.940125e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 926 + N_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.811333e-06 ; 0.344675 -2.811333e-06 0.000000e+00 1.696257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 928 N_Lyso_118 N_Lyso_121 1 2.368712e-03 9.424545e-06 ; 0.398069 1.488347e-01 2.526020e-02 2.432500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 904 931 N_Lyso_118 CA_Lyso_121 1 1.142206e-02 1.324732e-04 ; 0.475770 2.462073e-01 1.645043e-01 6.060000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 932 N_Lyso_118 CB_Lyso_121 1 8.393096e-03 5.567940e-05 ; 0.433473 3.162932e-01 6.336986e-01 1.844900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 904 933 N_Lyso_118 CG_Lyso_121 1 9.623574e-03 6.863538e-05 ; 0.438735 3.373376e-01 9.500584e-01 6.051350e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 904 934 N_Lyso_118 CD1_Lyso_121 1 5.249791e-03 2.262152e-05 ; 0.403394 3.045806e-01 5.058261e-01 3.724000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 935 N_Lyso_118 CD2_Lyso_121 1 5.249791e-03 2.262152e-05 ; 0.403394 3.045806e-01 5.058261e-01 3.724000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 936 - N_Lyso_118 CD1_Lyso_133 1 0.000000e+00 3.311854e-06 ; 0.349413 -3.311854e-06 3.709225e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 1037 - N_Lyso_118 CD2_Lyso_133 1 0.000000e+00 3.311854e-06 ; 0.349413 -3.311854e-06 3.709225e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 904 1038 CA_Lyso_118 CB_Lyso_119 1 0.000000e+00 5.248066e-05 ; 0.439879 -5.248066e-05 9.999944e-01 9.999993e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 914 CA_Lyso_118 CG_Lyso_119 1 0.000000e+00 1.513699e-04 ; 0.480474 -1.513699e-04 2.272400e-01 8.612875e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 915 CA_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.315828e-04 ; 0.497805 -2.315828e-04 1.502772e-02 3.020343e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 916 @@ -50586,7 +56974,10 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_118 CA_Lyso_120 1 0.000000e+00 2.078223e-05 ; 0.407200 -2.078223e-05 1.000000e+00 4.040790e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 924 CA_Lyso_118 CB_Lyso_120 1 8.896538e-03 1.771099e-04 ; 0.520599 1.117222e-01 8.821250e-01 1.027711e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 925 CA_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.975735e-05 ; 0.405487 -1.975735e-05 4.554267e-03 1.212331e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 926 + CA_Lyso_118 SD_Lyso_120 1 0.000000e+00 6.594458e-06 ; 0.370054 -6.594458e-06 0.000000e+00 1.617096e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 905 927 + CA_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.628834e-05 ; 0.399015 -1.628834e-05 0.000000e+00 4.001416e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 928 CA_Lyso_118 C_Lyso_120 1 1.009212e-02 1.324095e-04 ; 0.485649 1.923026e-01 8.301587e-01 2.051604e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 905 929 + CA_Lyso_118 O_Lyso_120 1 0.000000e+00 2.431688e-06 ; 0.340533 -2.431688e-06 0.000000e+00 2.825447e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 905 930 CA_Lyso_118 N_Lyso_121 1 5.858098e-03 2.628615e-05 ; 0.406127 3.263821e-01 9.999847e-01 1.872525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 905 931 CA_Lyso_118 CA_Lyso_121 1 8.980221e-03 7.986268e-05 ; 0.455173 2.524470e-01 9.999790e-01 7.767805e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 932 CA_Lyso_118 CB_Lyso_121 1 3.925366e-03 1.489124e-05 ; 0.394919 2.586840e-01 9.999883e-01 6.889377e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 905 933 @@ -50601,10 +56992,6 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CA_Lyso_118 CD_Lyso_122 1 5.043188e-03 6.197245e-05 ; 0.480377 1.026010e-01 1.037680e-02 2.839275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 905 943 CA_Lyso_118 OE1_Lyso_122 1 2.276692e-03 1.134278e-05 ; 0.413272 1.142429e-01 1.298237e-02 2.706800e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 905 944 CA_Lyso_118 NE2_Lyso_122 1 1.553337e-03 6.726442e-06 ; 0.403726 8.967804e-02 8.092195e-03 1.165975e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 905 945 - CA_Lyso_118 CB_Lyso_129 1 0.000000e+00 2.490130e-05 ; 0.413382 -2.490130e-05 1.045622e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1010 - CA_Lyso_118 CG_Lyso_133 1 0.000000e+00 7.511842e-05 ; 0.453223 -7.511842e-05 5.548250e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 905 1036 - CA_Lyso_118 CD1_Lyso_133 1 0.000000e+00 2.629880e-05 ; 0.415268 -2.629880e-05 7.113725e-04 1.880000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1037 - CA_Lyso_118 CD2_Lyso_133 1 0.000000e+00 2.629880e-05 ; 0.415268 -2.629880e-05 7.113725e-04 1.880000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 905 1038 CB_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.573523e-05 ; 0.414519 -2.573523e-05 9.999996e-01 9.999948e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 913 CB_Lyso_118 CB_Lyso_119 1 0.000000e+00 1.899674e-05 ; 0.404163 -1.899674e-05 9.715885e-01 5.040540e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 914 CB_Lyso_118 CG_Lyso_119 1 0.000000e+00 5.514894e-05 ; 0.441701 -5.514894e-05 1.240656e-01 1.553741e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 915 @@ -50614,59 +57001,118 @@ ND2_Lyso_116 O_Lyso_135 1 0.000000e+00 8.740770e-07 ; 0.312701 -8.740770e- CB_Lyso_118 NH1_Lyso_119 1 9.858609e-04 1.548080e-06 ; 0.340928 1.569560e-01 2.953291e-02 1.360047e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 919 CB_Lyso_118 NH2_Lyso_119 1 9.858609e-04 1.548080e-06 ; 0.340928 1.569560e-01 2.953291e-02 1.360047e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 920 CB_Lyso_118 C_Lyso_119 1 0.000000e+00 7.315361e-05 ; 0.452223 -7.315361e-05 5.717280e-02 5.450265e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 906 921 + CB_Lyso_118 O_Lyso_119 1 0.000000e+00 1.935997e-06 ; 0.334125 -1.935997e-06 0.000000e+00 2.132473e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 922 + CB_Lyso_118 N_Lyso_120 1 0.000000e+00 3.075905e-06 ; 0.347268 -3.075905e-06 0.000000e+00 8.748221e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 923 + CB_Lyso_118 CA_Lyso_120 1 0.000000e+00 2.575431e-05 ; 0.414544 -2.575431e-05 0.000000e+00 1.204429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 924 + CB_Lyso_118 CB_Lyso_120 1 0.000000e+00 1.130665e-05 ; 0.387060 -1.130665e-05 0.000000e+00 6.073787e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 925 + CB_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.526285e-05 ; 0.396859 -1.526285e-05 0.000000e+00 7.777755e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 926 + CB_Lyso_118 SD_Lyso_120 1 0.000000e+00 4.263989e-06 ; 0.356849 -4.263989e-06 0.000000e+00 2.180073e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 906 927 + CB_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.268199e-05 ; 0.390780 -1.268199e-05 0.000000e+00 4.739924e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 928 + CB_Lyso_118 C_Lyso_120 1 0.000000e+00 3.503386e-06 ; 0.351054 -3.503386e-06 0.000000e+00 2.270409e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 906 929 + CB_Lyso_118 O_Lyso_120 1 0.000000e+00 3.171631e-06 ; 0.348156 -3.171631e-06 0.000000e+00 3.223388e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 930 + CB_Lyso_118 N_Lyso_121 1 0.000000e+00 3.964157e-06 ; 0.354688 -3.964157e-06 0.000000e+00 2.405985e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 906 931 CB_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.232772e-05 ; 0.461081 -9.232772e-05 2.722147e-02 1.313523e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 932 CB_Lyso_118 CB_Lyso_121 1 1.157568e-02 1.625144e-04 ; 0.491161 2.061300e-01 4.333462e-01 8.207520e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 933 CB_Lyso_118 CG_Lyso_121 1 1.337499e-02 2.689975e-04 ; 0.521486 1.662565e-01 4.249829e-01 1.733688e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 906 934 CB_Lyso_118 CD1_Lyso_121 1 8.371936e-03 9.387278e-05 ; 0.473099 1.866604e-01 3.059828e-01 8.429105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 935 CB_Lyso_118 CD2_Lyso_121 1 8.371936e-03 9.387278e-05 ; 0.473099 1.866604e-01 3.059828e-01 8.429105e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 906 936 - CB_Lyso_118 CB_Lyso_122 1 0.000000e+00 2.258067e-05 ; 0.410026 -2.258067e-05 6.986500e-05 6.848425e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 906 941 + CB_Lyso_118 O_Lyso_121 1 0.000000e+00 2.074188e-06 ; 0.336050 -2.074188e-06 0.000000e+00 1.742362e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 938 CB_Lyso_118 OE1_Lyso_122 1 1.099806e-03 3.199780e-06 ; 0.377834 9.450433e-02 8.879725e-03 9.282500e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 906 944 CB_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.517790e-05 ; 0.396675 -1.517790e-05 7.495972e-03 1.976710e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 906 945 CG_Lyso_118 O_Lyso_118 1 0.000000e+00 3.263779e-05 ; 0.422808 -3.263779e-05 1.000000e+00 9.993664e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 911 CG_Lyso_118 N_Lyso_119 1 0.000000e+00 9.638832e-05 ; 0.462738 -9.638832e-05 1.000000e+00 9.999900e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 912 CG_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.756330e-04 ; 0.518279 -3.756330e-04 9.992319e-01 9.913554e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 913 - CG_Lyso_118 CB_Lyso_119 1 0.000000e+00 3.720936e-05 ; 0.427452 -3.720936e-05 2.188325e-04 1.939577e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 914 - CG_Lyso_118 CG_Lyso_119 1 0.000000e+00 4.431351e-05 ; 0.433722 -4.431351e-05 8.139000e-05 8.472887e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 915 - CG_Lyso_118 CD_Lyso_119 1 0.000000e+00 2.971311e-05 ; 0.419513 -2.971311e-05 1.818175e-04 2.107935e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 916 - CG_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.177559e-05 ; 0.388373 -1.177559e-05 1.250575e-04 4.707027e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 917 + CG_Lyso_118 CB_Lyso_119 1 0.000000e+00 2.804476e-05 ; 0.417498 -2.804476e-05 2.188325e-04 1.939577e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 914 + CG_Lyso_118 CG_Lyso_119 1 0.000000e+00 3.033951e-05 ; 0.420243 -3.033951e-05 8.139000e-05 8.472887e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 915 + CG_Lyso_118 CD_Lyso_119 1 0.000000e+00 1.964745e-05 ; 0.405299 -1.964745e-05 1.818175e-04 2.107935e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 916 + CG_Lyso_118 NE_Lyso_119 1 0.000000e+00 8.945613e-06 ; 0.379578 -8.945613e-06 1.250575e-04 4.707027e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 917 CG_Lyso_118 CZ_Lyso_119 1 0.000000e+00 1.376838e-05 ; 0.393466 -1.376838e-05 2.999337e-03 4.295467e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 918 + CG_Lyso_118 C_Lyso_119 1 0.000000e+00 1.311005e-05 ; 0.391862 -1.311005e-05 0.000000e+00 2.207901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 921 + CG_Lyso_118 O_Lyso_119 1 0.000000e+00 5.835008e-06 ; 0.366300 -5.835008e-06 0.000000e+00 1.545801e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 922 + CG_Lyso_118 N_Lyso_120 1 0.000000e+00 5.872572e-06 ; 0.366496 -5.872572e-06 0.000000e+00 6.028813e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 923 + CG_Lyso_118 CA_Lyso_120 1 0.000000e+00 5.440206e-05 ; 0.441199 -5.440206e-05 0.000000e+00 1.336650e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 924 + CG_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.629061e-05 ; 0.415257 -2.629061e-05 0.000000e+00 6.756497e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 925 + CG_Lyso_118 CG_Lyso_120 1 0.000000e+00 2.957603e-05 ; 0.419352 -2.957603e-05 0.000000e+00 7.728739e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 926 + CG_Lyso_118 SD_Lyso_120 1 0.000000e+00 9.883314e-06 ; 0.382744 -9.883314e-06 0.000000e+00 2.973141e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 907 927 + CG_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.315633e-05 ; 0.410887 -2.315633e-05 0.000000e+00 5.613743e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 928 + CG_Lyso_118 C_Lyso_120 1 0.000000e+00 6.945243e-06 ; 0.371656 -6.945243e-06 0.000000e+00 1.592699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 929 + CG_Lyso_118 O_Lyso_120 1 0.000000e+00 6.086363e-06 ; 0.367590 -6.086363e-06 0.000000e+00 2.771404e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 930 + CG_Lyso_118 N_Lyso_121 1 0.000000e+00 7.707981e-06 ; 0.374897 -7.707981e-06 0.000000e+00 1.616265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 907 931 CG_Lyso_118 CA_Lyso_121 1 0.000000e+00 2.725055e-04 ; 0.504601 -2.725055e-04 6.826372e-03 1.385842e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 932 CG_Lyso_118 CB_Lyso_121 1 1.459886e-02 2.898700e-04 ; 0.520372 1.838123e-01 3.150214e-01 9.166965e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 933 CG_Lyso_118 CG_Lyso_121 1 1.780043e-02 4.625938e-04 ; 0.544246 1.712383e-01 6.151187e-01 2.279948e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 934 CG_Lyso_118 CD1_Lyso_121 1 9.461926e-03 1.072857e-04 ; 0.473980 2.086207e-01 7.135356e-01 1.288186e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 935 CG_Lyso_118 CD2_Lyso_121 1 9.461926e-03 1.072857e-04 ; 0.473980 2.086207e-01 7.135356e-01 1.288186e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 936 - CG_Lyso_118 OE1_Lyso_122 1 0.000000e+00 5.092249e-06 ; 0.362167 -5.092249e-06 6.212825e-04 2.725732e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 944 + CG_Lyso_118 O_Lyso_121 1 0.000000e+00 4.270846e-06 ; 0.356897 -4.270846e-06 0.000000e+00 1.733440e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 938 + CG_Lyso_118 CA_Lyso_122 1 0.000000e+00 6.868969e-05 ; 0.449857 -6.868969e-05 0.000000e+00 1.969988e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 907 940 + CG_Lyso_118 CB_Lyso_122 1 0.000000e+00 3.408536e-05 ; 0.424340 -3.408536e-05 0.000000e+00 2.298910e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 941 + CG_Lyso_118 CG_Lyso_122 1 0.000000e+00 3.749073e-05 ; 0.427721 -3.749073e-05 0.000000e+00 4.630902e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 907 942 + CG_Lyso_118 CD_Lyso_122 1 0.000000e+00 1.464974e-05 ; 0.395505 -1.464974e-05 0.000000e+00 3.209852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 907 943 + CG_Lyso_118 OE1_Lyso_122 1 0.000000e+00 4.558197e-06 ; 0.358839 -4.558197e-06 6.212825e-04 2.725732e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 907 944 CG_Lyso_118 NE2_Lyso_122 1 0.000000e+00 1.510837e-05 ; 0.396523 -1.510837e-05 1.921872e-03 5.406938e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 907 945 + CG_Lyso_118 NE2_Lyso_123 1 0.000000e+00 1.334501e-05 ; 0.392443 -1.334501e-05 0.000000e+00 1.674162e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 907 954 CG_Lyso_118 CD1_Lyso_133 1 5.633642e-03 1.029099e-04 ; 0.513190 7.710126e-02 6.352762e-03 1.072850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 1037 CG_Lyso_118 CD2_Lyso_133 1 5.633642e-03 1.029099e-04 ; 0.513190 7.710126e-02 6.352762e-03 1.072850e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 907 1038 CD1_Lyso_118 C_Lyso_118 1 0.000000e+00 1.679837e-05 ; 0.400042 -1.679837e-05 9.993356e-01 9.982310e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 910 CD1_Lyso_118 O_Lyso_118 1 0.000000e+00 5.131835e-06 ; 0.362401 -5.131835e-06 5.724320e-03 1.715847e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 911 -CD1_Lyso_118 N_Lyso_119 1 0.000000e+00 4.105538e-06 ; 0.355725 -4.105538e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 912 -CD1_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.069537e-05 ; 0.420652 -3.069537e-05 2.554850e-04 2.479898e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 913 -CD1_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.602002e-06 ; 0.365058 -5.602002e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 918 -CD1_Lyso_118 NH1_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 919 -CD1_Lyso_118 NH2_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 920 -CD1_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.038135e-05 ; 0.384315 -1.038135e-05 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 932 +CD1_Lyso_118 N_Lyso_119 1 0.000000e+00 4.098506e-06 ; 0.355674 -4.098506e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 912 +CD1_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.252672e-05 ; 0.409944 -2.252672e-05 3.580000e-05 2.742214e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 913 +CD1_Lyso_118 CB_Lyso_119 1 0.000000e+00 6.404851e-06 ; 0.369155 -6.404851e-06 0.000000e+00 1.923867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 914 +CD1_Lyso_118 CG_Lyso_119 1 0.000000e+00 7.695884e-06 ; 0.374848 -7.695884e-06 0.000000e+00 2.082138e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 915 +CD1_Lyso_118 CD_Lyso_119 1 0.000000e+00 5.498258e-06 ; 0.364490 -5.498258e-06 0.000000e+00 7.817075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 916 +CD1_Lyso_118 CZ_Lyso_119 1 0.000000e+00 4.837122e-06 ; 0.360619 -4.837122e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 918 +CD1_Lyso_118 C_Lyso_119 1 0.000000e+00 3.119375e-06 ; 0.347674 -3.119375e-06 0.000000e+00 2.363649e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 921 +CD1_Lyso_118 O_Lyso_119 1 0.000000e+00 2.140343e-06 ; 0.336930 -2.140343e-06 0.000000e+00 3.264070e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 922 +CD1_Lyso_118 N_Lyso_120 1 0.000000e+00 1.276072e-06 ; 0.322718 -1.276072e-06 0.000000e+00 9.328257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 908 923 +CD1_Lyso_118 CA_Lyso_120 1 0.000000e+00 1.420569e-05 ; 0.394492 -1.420569e-05 0.000000e+00 3.020991e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 924 +CD1_Lyso_118 CB_Lyso_120 1 0.000000e+00 8.354209e-06 ; 0.377420 -8.354209e-06 0.000000e+00 2.137150e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 925 +CD1_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.179785e-05 ; 0.388434 -1.179785e-05 0.000000e+00 2.638198e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 926 +CD1_Lyso_118 SD_Lyso_120 1 0.000000e+00 3.875399e-06 ; 0.354019 -3.875399e-06 0.000000e+00 1.386134e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 908 927 +CD1_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.216540e-05 ; 0.389428 -1.216540e-05 0.000000e+00 3.102547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 928 +CD1_Lyso_118 C_Lyso_120 1 0.000000e+00 1.682398e-06 ; 0.330238 -1.682398e-06 0.000000e+00 6.135212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 929 +CD1_Lyso_118 O_Lyso_120 1 0.000000e+00 2.340796e-06 ; 0.339454 -2.340796e-06 0.000000e+00 1.423164e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 930 +CD1_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.315816e-06 ; 0.380863 -9.315816e-06 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 932 CD1_Lyso_118 CB_Lyso_121 1 8.562755e-03 8.008757e-05 ; 0.459013 2.288769e-01 4.780305e-01 5.844370e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 933 CD1_Lyso_118 CG_Lyso_121 1 8.545403e-03 8.994463e-05 ; 0.468138 2.029691e-01 6.898491e-01 1.388504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 934 CD1_Lyso_118 CD1_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 935 -CD1_Lyso_118 CD2_Lyso_121 1 0.000000e+00 1.477830e-05 ; 0.395794 -1.477830e-05 4.999200e-04 1.358311e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 936 -CD1_Lyso_118 OE1_Lyso_122 1 0.000000e+00 2.737036e-06 ; 0.343906 -2.737036e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 944 -CD1_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e-05 4.150325e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 1204 +CD1_Lyso_118 CD2_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 908 936 +CD1_Lyso_118 CA_Lyso_122 1 0.000000e+00 2.482247e-05 ; 0.413273 -2.482247e-05 0.000000e+00 1.942890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 908 940 +CD1_Lyso_118 CB_Lyso_122 1 0.000000e+00 1.232972e-05 ; 0.389864 -1.232972e-05 0.000000e+00 2.282417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 941 +CD1_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.343171e-05 ; 0.392655 -1.343171e-05 0.000000e+00 4.267760e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 908 942 +CD1_Lyso_118 CD_Lyso_122 1 0.000000e+00 5.393784e-06 ; 0.363908 -5.393784e-06 0.000000e+00 3.631082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 908 943 +CD1_Lyso_118 OE1_Lyso_122 1 0.000000e+00 1.674028e-06 ; 0.330101 -1.674028e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 908 944 +CD1_Lyso_118 NE2_Lyso_122 1 0.000000e+00 5.650745e-06 ; 0.365322 -5.650745e-06 0.000000e+00 5.201192e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 908 945 +CD1_Lyso_118 NE2_Lyso_123 1 0.000000e+00 4.843212e-06 ; 0.360657 -4.843212e-06 0.000000e+00 1.699742e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 908 954 CD2_Lyso_118 C_Lyso_118 1 0.000000e+00 1.679837e-05 ; 0.400042 -1.679837e-05 9.993356e-01 9.982310e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 910 CD2_Lyso_118 O_Lyso_118 1 0.000000e+00 5.131835e-06 ; 0.362401 -5.131835e-06 5.724320e-03 1.715847e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 911 -CD2_Lyso_118 N_Lyso_119 1 0.000000e+00 4.105538e-06 ; 0.355725 -4.105538e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 912 -CD2_Lyso_118 CA_Lyso_119 1 0.000000e+00 3.069537e-05 ; 0.420652 -3.069537e-05 2.554850e-04 2.479898e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 913 -CD2_Lyso_118 CZ_Lyso_119 1 0.000000e+00 5.602002e-06 ; 0.365058 -5.602002e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 918 -CD2_Lyso_118 NH1_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 919 -CD2_Lyso_118 NH2_Lyso_119 1 0.000000e+00 2.896432e-06 ; 0.345532 -2.896432e-06 9.991125e-04 1.373487e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 920 -CD2_Lyso_118 CA_Lyso_121 1 0.000000e+00 1.038135e-05 ; 0.384315 -1.038135e-05 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 932 +CD2_Lyso_118 N_Lyso_119 1 0.000000e+00 4.098506e-06 ; 0.355674 -4.098506e-06 1.416920e-03 5.203624e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 912 +CD2_Lyso_118 CA_Lyso_119 1 0.000000e+00 2.252672e-05 ; 0.409944 -2.252672e-05 3.580000e-05 2.742214e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 913 +CD2_Lyso_118 CB_Lyso_119 1 0.000000e+00 6.404851e-06 ; 0.369155 -6.404851e-06 0.000000e+00 1.923867e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 914 +CD2_Lyso_118 CG_Lyso_119 1 0.000000e+00 7.695884e-06 ; 0.374848 -7.695884e-06 0.000000e+00 2.082138e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 915 +CD2_Lyso_118 CD_Lyso_119 1 0.000000e+00 5.498258e-06 ; 0.364490 -5.498258e-06 0.000000e+00 7.817075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 916 +CD2_Lyso_118 CZ_Lyso_119 1 0.000000e+00 4.837122e-06 ; 0.360619 -4.837122e-06 4.997800e-04 1.680225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 918 +CD2_Lyso_118 C_Lyso_119 1 0.000000e+00 3.119375e-06 ; 0.347674 -3.119375e-06 0.000000e+00 2.363649e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 921 +CD2_Lyso_118 O_Lyso_119 1 0.000000e+00 2.140343e-06 ; 0.336930 -2.140343e-06 0.000000e+00 3.264070e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 922 +CD2_Lyso_118 N_Lyso_120 1 0.000000e+00 1.276072e-06 ; 0.322718 -1.276072e-06 0.000000e+00 9.328257e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 909 923 +CD2_Lyso_118 CA_Lyso_120 1 0.000000e+00 1.420569e-05 ; 0.394492 -1.420569e-05 0.000000e+00 3.020991e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 924 +CD2_Lyso_118 CB_Lyso_120 1 0.000000e+00 8.354209e-06 ; 0.377420 -8.354209e-06 0.000000e+00 2.137150e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 925 +CD2_Lyso_118 CG_Lyso_120 1 0.000000e+00 1.179785e-05 ; 0.388434 -1.179785e-05 0.000000e+00 2.638198e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 926 +CD2_Lyso_118 SD_Lyso_120 1 0.000000e+00 3.875399e-06 ; 0.354019 -3.875399e-06 0.000000e+00 1.386134e-02 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 909 927 +CD2_Lyso_118 CE_Lyso_120 1 0.000000e+00 1.216540e-05 ; 0.389428 -1.216540e-05 0.000000e+00 3.102547e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 928 +CD2_Lyso_118 C_Lyso_120 1 0.000000e+00 1.682398e-06 ; 0.330238 -1.682398e-06 0.000000e+00 6.135212e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 929 +CD2_Lyso_118 O_Lyso_120 1 0.000000e+00 2.340796e-06 ; 0.339454 -2.340796e-06 0.000000e+00 1.423164e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 930 +CD2_Lyso_118 CA_Lyso_121 1 0.000000e+00 9.315816e-06 ; 0.380863 -9.315816e-06 1.074207e-03 8.175497e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 932 CD2_Lyso_118 CB_Lyso_121 1 8.562755e-03 8.008757e-05 ; 0.459013 2.288769e-01 4.780305e-01 5.844370e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 933 CD2_Lyso_118 CG_Lyso_121 1 8.545403e-03 8.994463e-05 ; 0.468138 2.029691e-01 6.898491e-01 1.388504e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 934 CD2_Lyso_118 CD1_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 935 CD2_Lyso_118 CD2_Lyso_121 1 2.886804e-03 8.882162e-06 ; 0.381373 2.345611e-01 8.351350e-01 9.152427e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 936 -CD2_Lyso_118 OE1_Lyso_122 1 0.000000e+00 2.737036e-06 ; 0.343906 -2.737036e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 944 -CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e-05 4.150325e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 909 1204 +CD2_Lyso_118 CA_Lyso_122 1 0.000000e+00 2.482247e-05 ; 0.413273 -2.482247e-05 0.000000e+00 1.942890e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 909 940 +CD2_Lyso_118 CB_Lyso_122 1 0.000000e+00 1.232972e-05 ; 0.389864 -1.232972e-05 0.000000e+00 2.282417e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 941 +CD2_Lyso_118 CG_Lyso_122 1 0.000000e+00 1.343171e-05 ; 0.392655 -1.343171e-05 0.000000e+00 4.267760e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 909 942 +CD2_Lyso_118 CD_Lyso_122 1 0.000000e+00 5.393784e-06 ; 0.363908 -5.393784e-06 0.000000e+00 3.631082e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 909 943 +CD2_Lyso_118 OE1_Lyso_122 1 0.000000e+00 1.674028e-06 ; 0.330101 -1.674028e-06 1.413750e-05 3.019010e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 909 944 +CD2_Lyso_118 NE2_Lyso_122 1 0.000000e+00 5.650745e-06 ; 0.365322 -5.650745e-06 0.000000e+00 5.201192e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 909 945 +CD2_Lyso_118 NE2_Lyso_123 1 0.000000e+00 4.843212e-06 ; 0.360657 -4.843212e-06 0.000000e+00 1.699742e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 909 954 C_Lyso_118 CG_Lyso_119 1 0.000000e+00 6.956693e-05 ; 0.450333 -6.956693e-05 9.998504e-01 9.995898e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 915 C_Lyso_118 CD_Lyso_119 1 0.000000e+00 3.629268e-05 ; 0.426565 -3.629268e-05 2.227182e-01 4.197419e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 916 C_Lyso_118 NE_Lyso_119 1 0.000000e+00 1.825545e-06 ; 0.332493 -1.825545e-06 3.241629e-02 2.156350e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 917 @@ -50677,8 +57123,11 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- C_Lyso_118 N_Lyso_120 1 0.000000e+00 9.573254e-07 ; 0.315081 -9.573254e-07 9.999766e-01 9.396061e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 923 C_Lyso_118 CA_Lyso_120 1 0.000000e+00 4.142417e-06 ; 0.355990 -4.142417e-06 9.999863e-01 7.377502e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 910 924 C_Lyso_118 CB_Lyso_120 1 0.000000e+00 1.328836e-05 ; 0.392304 -1.328836e-05 5.273139e-01 1.762427e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 925 - C_Lyso_118 CG_Lyso_120 1 0.000000e+00 8.327929e-06 ; 0.377321 -8.327929e-06 9.062750e-05 1.582008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 926 + C_Lyso_118 CG_Lyso_120 1 0.000000e+00 5.649845e-06 ; 0.365317 -5.649845e-06 9.062750e-05 1.582008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 926 + C_Lyso_118 SD_Lyso_120 1 0.000000e+00 1.533989e-06 ; 0.327707 -1.533989e-06 0.000000e+00 1.638136e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 910 927 + C_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.719987e-06 ; 0.343727 -2.719987e-06 0.000000e+00 2.401359e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 910 928 C_Lyso_118 C_Lyso_120 1 3.539517e-03 1.681276e-05 ; 0.409999 1.862898e-01 9.771010e-01 2.710948e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 910 929 + C_Lyso_118 O_Lyso_120 1 0.000000e+00 4.894025e-07 ; 0.297947 -4.894025e-07 0.000000e+00 2.238965e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 910 930 C_Lyso_118 N_Lyso_121 1 2.041759e-03 3.432075e-06 ; 0.344820 3.036633e-01 9.998966e-01 2.899007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 910 931 C_Lyso_118 CA_Lyso_121 1 5.120600e-03 2.308233e-05 ; 0.406437 2.839894e-01 1.000000e+00 4.233590e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 910 932 C_Lyso_118 CB_Lyso_121 1 3.891384e-03 1.267657e-05 ; 0.385020 2.986389e-01 9.996453e-01 3.192487e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 910 933 @@ -50705,7 +57154,10 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- O_Lyso_118 O_Lyso_119 1 0.000000e+00 2.458360e-06 ; 0.340843 -2.458360e-06 1.000000e+00 8.668557e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 922 O_Lyso_118 N_Lyso_120 1 0.000000e+00 1.920812e-06 ; 0.333906 -1.920812e-06 9.998317e-01 5.947135e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 911 923 O_Lyso_118 CA_Lyso_120 1 0.000000e+00 4.737522e-06 ; 0.359995 -4.737522e-06 9.978607e-01 4.493423e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 911 924 - O_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.476098e-06 ; 0.341047 -2.476098e-06 9.986675e-04 1.798503e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 925 + O_Lyso_118 CB_Lyso_120 1 0.000000e+00 2.363156e-06 ; 0.339723 -2.363156e-06 9.986675e-04 1.798503e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 925 + O_Lyso_118 CG_Lyso_120 1 0.000000e+00 4.172029e-06 ; 0.356201 -4.172029e-06 0.000000e+00 1.800971e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 911 926 + O_Lyso_118 SD_Lyso_120 1 0.000000e+00 2.259920e-06 ; 0.338460 -2.259920e-06 0.000000e+00 3.318889e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 911 927 + O_Lyso_118 CE_Lyso_120 1 0.000000e+00 2.178932e-06 ; 0.337433 -2.178932e-06 0.000000e+00 4.694328e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 911 928 O_Lyso_118 C_Lyso_120 1 1.870780e-03 4.298259e-06 ; 0.363255 2.035601e-01 8.892819e-01 1.769673e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 929 O_Lyso_118 O_Lyso_120 1 1.952163e-03 1.300463e-05 ; 0.433774 7.326123e-02 2.930968e-01 7.157626e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 930 O_Lyso_118 N_Lyso_121 1 5.993748e-04 3.250588e-07 ; 0.285569 2.762963e-01 9.970061e-01 4.894375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 911 931 @@ -50723,7 +57175,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- O_Lyso_118 CD_Lyso_122 1 1.165663e-03 1.793342e-06 ; 0.339767 1.894187e-01 5.515642e-02 4.282475e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 943 O_Lyso_118 OE1_Lyso_122 1 1.899825e-03 3.003197e-06 ; 0.341307 3.004578e-01 5.963039e-01 1.838865e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 911 944 O_Lyso_118 NE2_Lyso_122 1 1.081490e-04 3.041309e-08 ; 0.255961 9.614444e-02 9.164440e-03 1.044560e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 911 945 - O_Lyso_118 C_Lyso_122 1 0.000000e+00 1.438317e-06 ; 0.325953 -1.438317e-06 1.142750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 911 946 O_Lyso_118 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 947 O_Lyso_118 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 953 O_Lyso_118 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 911 956 @@ -50785,11 +57236,14 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- N_Lyso_119 CA_Lyso_120 1 0.000000e+00 4.093116e-06 ; 0.355635 -4.093116e-06 1.000000e+00 9.999619e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 924 N_Lyso_119 CB_Lyso_120 1 0.000000e+00 5.568557e-06 ; 0.364876 -5.568557e-06 5.039729e-01 2.112203e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 925 N_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.171691e-06 ; 0.337339 -2.171691e-06 4.678127e-03 1.190564e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 926 + N_Lyso_119 SD_Lyso_120 1 0.000000e+00 6.787993e-07 ; 0.306181 -6.787993e-07 0.000000e+00 7.001225e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 912 927 + N_Lyso_119 CE_Lyso_120 1 0.000000e+00 3.242245e-06 ; 0.348795 -3.242245e-06 0.000000e+00 4.740990e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 912 928 N_Lyso_119 C_Lyso_120 1 2.155741e-03 1.103324e-05 ; 0.415130 1.053004e-01 3.014968e-01 3.974570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 912 929 + N_Lyso_119 O_Lyso_120 1 0.000000e+00 2.251407e-07 ; 0.279279 -2.251407e-07 0.000000e+00 1.753636e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 912 930 N_Lyso_119 N_Lyso_121 1 3.854545e-03 1.297274e-05 ; 0.387118 2.863218e-01 6.436907e-01 2.605515e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 912 931 N_Lyso_119 CA_Lyso_121 1 1.336116e-02 1.435891e-04 ; 0.469764 3.108187e-01 5.703386e-01 1.399285e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 932 N_Lyso_119 CB_Lyso_121 1 4.727345e-03 3.750376e-05 ; 0.446591 1.489703e-01 2.532623e-02 6.591775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 933 - N_Lyso_119 CG_Lyso_121 1 0.000000e+00 9.408603e-06 ; 0.381177 -9.408603e-06 5.900850e-04 2.875402e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 934 + N_Lyso_119 CG_Lyso_121 1 0.000000e+00 8.374968e-06 ; 0.377499 -8.374968e-06 5.900850e-04 2.875402e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 934 N_Lyso_119 N_Lyso_122 1 1.943797e-03 7.743468e-06 ; 0.398151 1.219850e-01 1.506796e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 912 939 N_Lyso_119 CA_Lyso_122 1 1.111414e-02 1.269963e-04 ; 0.474591 2.431649e-01 1.551499e-01 6.552500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 912 940 N_Lyso_119 CB_Lyso_122 1 7.817117e-03 4.863940e-05 ; 0.428868 3.140835e-01 6.073181e-01 1.093350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 912 941 @@ -50811,7 +57265,10 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CA_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.117443e-05 ; 0.407835 -2.117443e-05 1.000000e+00 3.881748e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 932 CA_Lyso_119 CB_Lyso_121 1 9.374128e-03 1.903152e-04 ; 0.522305 1.154325e-01 8.433697e-01 9.148537e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 933 CA_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.620688e-04 ; 0.535981 -5.620688e-04 3.981355e-02 1.736525e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 934 + CA_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.578528e-05 ; 0.397974 -1.578528e-05 0.000000e+00 3.003744e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 913 935 + CA_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.578528e-05 ; 0.397974 -1.578528e-05 0.000000e+00 3.003744e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 913 936 CA_Lyso_119 C_Lyso_121 1 1.059573e-02 1.355646e-04 ; 0.483618 2.070406e-01 8.448879e-01 1.572413e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 937 + CA_Lyso_119 O_Lyso_121 1 0.000000e+00 2.181963e-06 ; 0.337472 -2.181963e-06 0.000000e+00 2.249835e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 913 938 CA_Lyso_119 N_Lyso_122 1 5.710414e-03 2.424793e-05 ; 0.402409 3.362021e-01 9.999130e-01 1.549995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 939 CA_Lyso_119 CA_Lyso_122 1 8.393323e-03 6.808030e-05 ; 0.448244 2.586940e-01 9.999960e-01 6.888100e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 913 940 CA_Lyso_119 CB_Lyso_122 1 3.321409e-03 1.049821e-05 ; 0.383088 2.627057e-01 9.999891e-01 6.376332e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 941 @@ -50827,8 +57284,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CA_Lyso_119 CD_Lyso_123 1 1.187067e-02 1.130655e-04 ; 0.460408 3.115737e-01 5.786849e-01 6.392550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 952 CA_Lyso_119 OE1_Lyso_123 1 5.514199e-03 3.084064e-05 ; 0.421315 2.464799e-01 1.653693e-01 7.247050e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 913 953 CA_Lyso_119 NE2_Lyso_123 1 6.133623e-03 3.267773e-05 ; 0.417916 2.878209e-01 3.663874e-01 1.252075e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 913 954 - CA_Lyso_119 CD_Lyso_125 1 0.000000e+00 4.241893e-05 ; 0.432145 -4.241893e-05 1.627200e-04 7.218250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 913 970 - CA_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.480549e-05 ; 0.395854 -1.480549e-05 5.982300e-04 1.526750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 913 972 CA_Lyso_119 NH1_Lyso_125 1 4.916474e-03 4.695730e-05 ; 0.460619 1.286899e-01 1.714302e-02 7.104750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 973 CA_Lyso_119 NH2_Lyso_125 1 4.916474e-03 4.695730e-05 ; 0.460619 1.286899e-01 1.714302e-02 7.104750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 913 974 CB_Lyso_119 CZ_Lyso_119 1 0.000000e+00 3.156169e-06 ; 0.348014 -3.156169e-06 9.997952e-01 9.994868e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 918 @@ -50840,6 +57295,16 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CB_Lyso_119 SD_Lyso_120 1 0.000000e+00 3.097145e-05 ; 0.420966 -3.097145e-05 2.032332e-02 1.475024e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 914 927 CB_Lyso_119 CE_Lyso_120 1 0.000000e+00 1.024023e-05 ; 0.383877 -1.024023e-05 4.022862e-02 1.398446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 928 CB_Lyso_119 C_Lyso_120 1 0.000000e+00 9.952669e-05 ; 0.463975 -9.952669e-05 2.121659e-02 5.606938e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 929 + CB_Lyso_119 O_Lyso_120 1 0.000000e+00 1.920656e-06 ; 0.333903 -1.920656e-06 0.000000e+00 2.303110e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 930 + CB_Lyso_119 N_Lyso_121 1 0.000000e+00 2.950839e-06 ; 0.346069 -2.950839e-06 0.000000e+00 7.943465e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 931 + CB_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.495769e-05 ; 0.413460 -2.495769e-05 0.000000e+00 1.089266e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 932 + CB_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.109381e-05 ; 0.386447 -1.109381e-05 0.000000e+00 5.231774e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 933 + CB_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.991153e-05 ; 0.419746 -2.991153e-05 0.000000e+00 1.044374e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 934 + CB_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.012487e-05 ; 0.383515 -1.012487e-05 0.000000e+00 5.389606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 935 + CB_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.012487e-05 ; 0.383515 -1.012487e-05 0.000000e+00 5.389606e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 914 936 + CB_Lyso_119 C_Lyso_121 1 0.000000e+00 3.064203e-06 ; 0.347157 -3.064203e-06 0.000000e+00 1.710922e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 937 + CB_Lyso_119 O_Lyso_121 1 0.000000e+00 2.248176e-06 ; 0.338313 -2.248176e-06 0.000000e+00 2.606576e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 938 + CB_Lyso_119 N_Lyso_122 1 0.000000e+00 3.704919e-06 ; 0.352694 -3.704919e-06 0.000000e+00 1.516767e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 939 CB_Lyso_119 CA_Lyso_122 1 1.246061e-02 2.885946e-04 ; 0.533898 1.345026e-01 1.219375e-01 9.164370e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 914 940 CB_Lyso_119 CB_Lyso_122 1 1.088894e-02 1.280626e-04 ; 0.476877 2.314669e-01 5.949931e-01 6.920687e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 941 CB_Lyso_119 CG_Lyso_122 1 2.874075e-03 2.420071e-05 ; 0.451047 8.533123e-02 4.613630e-02 8.931657e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 914 942 @@ -50851,7 +57316,6 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CB_Lyso_119 CD_Lyso_123 1 7.788195e-03 5.158501e-05 ; 0.433359 2.939612e-01 4.123398e-01 1.020287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 952 CB_Lyso_119 OE1_Lyso_123 1 2.457052e-03 6.319900e-06 ; 0.370154 2.388133e-01 1.426875e-01 9.627250e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 914 953 CB_Lyso_119 NE2_Lyso_123 1 3.059631e-03 8.206854e-06 ; 0.372750 2.851685e-01 4.126814e-01 1.707930e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 914 954 - CB_Lyso_119 CZ_Lyso_125 1 0.000000e+00 7.320455e-06 ; 0.373289 -7.320455e-06 5.201100e-04 8.535250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 914 972 CB_Lyso_119 NH1_Lyso_125 1 3.317841e-03 1.958726e-05 ; 0.425128 1.405004e-01 2.151729e-02 1.215125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 973 CB_Lyso_119 NH2_Lyso_125 1 3.317841e-03 1.958726e-05 ; 0.425128 1.405004e-01 2.151729e-02 1.215125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 914 974 CG_Lyso_119 NH1_Lyso_119 1 0.000000e+00 3.523511e-06 ; 0.351222 -3.523511e-06 1.000000e+00 9.968509e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 919 @@ -50863,21 +57327,28 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CG_Lyso_119 CG_Lyso_120 1 0.000000e+00 8.982752e-05 ; 0.460028 -8.982752e-05 1.911693e-01 6.566573e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 926 CG_Lyso_119 SD_Lyso_120 1 0.000000e+00 2.485895e-05 ; 0.413324 -2.485895e-05 2.808542e-02 1.104209e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 915 927 CG_Lyso_119 CE_Lyso_120 1 0.000000e+00 7.255283e-06 ; 0.373011 -7.255283e-06 3.984463e-02 1.356701e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 928 - CG_Lyso_119 C_Lyso_120 1 0.000000e+00 8.995171e-06 ; 0.379753 -8.995171e-06 8.699750e-05 2.518535e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 929 + CG_Lyso_119 C_Lyso_120 1 0.000000e+00 6.277513e-06 ; 0.368538 -6.277513e-06 8.699750e-05 2.518535e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 929 + CG_Lyso_119 O_Lyso_120 1 0.000000e+00 3.266422e-06 ; 0.349011 -3.266422e-06 0.000000e+00 1.664664e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 930 + CG_Lyso_119 N_Lyso_121 1 0.000000e+00 3.004738e-06 ; 0.346591 -3.004738e-06 0.000000e+00 4.449067e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 931 + CG_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.574582e-05 ; 0.414533 -2.574582e-05 0.000000e+00 9.952681e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 932 + CG_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.280119e-05 ; 0.391085 -1.280119e-05 0.000000e+00 4.699919e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 933 + CG_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.971566e-05 ; 0.419516 -2.971566e-05 0.000000e+00 9.070106e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 934 + CG_Lyso_119 CD1_Lyso_121 1 0.000000e+00 9.507717e-06 ; 0.381510 -9.507717e-06 0.000000e+00 3.090446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 935 + CG_Lyso_119 CD2_Lyso_121 1 0.000000e+00 9.507717e-06 ; 0.381510 -9.507717e-06 0.000000e+00 3.090446e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 915 936 + CG_Lyso_119 C_Lyso_121 1 0.000000e+00 3.183559e-06 ; 0.348265 -3.183559e-06 0.000000e+00 1.187786e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 937 + CG_Lyso_119 O_Lyso_121 1 0.000000e+00 2.742341e-06 ; 0.343962 -2.742341e-06 0.000000e+00 1.817207e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 938 CG_Lyso_119 CA_Lyso_122 1 1.080776e-02 2.322536e-04 ; 0.527276 1.257329e-01 8.872637e-02 7.894165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 940 CG_Lyso_119 CB_Lyso_122 1 9.794484e-03 1.037658e-04 ; 0.468647 2.311260e-01 4.856054e-01 5.685515e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 941 CG_Lyso_119 CG_Lyso_122 1 3.748512e-03 2.851061e-05 ; 0.443464 1.232115e-01 8.842455e-02 8.258430e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 942 CG_Lyso_119 CD_Lyso_122 1 2.815254e-03 1.388200e-05 ; 0.412562 1.427327e-01 6.979775e-02 4.477427e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 943 CG_Lyso_119 OE1_Lyso_122 1 1.887512e-03 4.380214e-06 ; 0.363860 2.033406e-01 1.616007e-01 3.229472e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 944 CG_Lyso_119 NE2_Lyso_122 1 7.180418e-04 1.620574e-06 ; 0.362176 7.953724e-02 3.153454e-02 6.824895e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 915 945 - CG_Lyso_119 C_Lyso_122 1 0.000000e+00 8.667059e-06 ; 0.378579 -8.667059e-06 1.294250e-04 6.296650e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 946 CG_Lyso_119 CA_Lyso_123 1 1.890233e-02 4.293706e-04 ; 0.532173 2.080359e-01 7.891865e-02 5.349875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 915 949 CG_Lyso_119 CB_Lyso_123 1 1.515375e-02 1.847647e-04 ; 0.479752 3.107144e-01 5.691949e-01 5.397675e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 950 CG_Lyso_119 CG_Lyso_123 1 5.436441e-03 2.270451e-05 ; 0.401297 3.254297e-01 8.223435e-01 1.568362e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 951 CG_Lyso_119 CD_Lyso_123 1 2.603144e-03 5.209817e-06 ; 0.354994 3.251727e-01 7.517768e-01 1.327085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 915 952 CG_Lyso_119 OE1_Lyso_123 1 1.431083e-03 1.648550e-06 ; 0.323772 3.105757e-01 5.676778e-01 1.266902e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 915 953 CG_Lyso_119 NE2_Lyso_123 1 1.237441e-03 1.295335e-06 ; 0.318647 2.955334e-01 6.948738e-01 2.355815e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 915 954 - CG_Lyso_119 CD_Lyso_125 1 0.000000e+00 1.617878e-05 ; 0.398791 -1.617878e-05 1.053082e-03 1.671025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 915 970 CG_Lyso_119 NH1_Lyso_125 1 2.839151e-03 9.820004e-06 ; 0.388884 2.052131e-01 7.474636e-02 2.297825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 973 CG_Lyso_119 NH2_Lyso_125 1 2.839151e-03 9.820004e-06 ; 0.388884 2.052131e-01 7.474636e-02 2.297825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 915 974 CD_Lyso_119 C_Lyso_119 1 0.000000e+00 1.364603e-06 ; 0.324527 -1.364603e-06 9.995576e-01 9.947308e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 921 @@ -50888,7 +57359,16 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CD_Lyso_119 CG_Lyso_120 1 0.000000e+00 1.823410e-05 ; 0.402785 -1.823410e-05 4.516455e-02 2.813138e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 926 CD_Lyso_119 SD_Lyso_120 1 0.000000e+00 5.246025e-05 ; 0.439865 -5.246025e-05 9.211020e-03 4.952080e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 916 927 CD_Lyso_119 CE_Lyso_120 1 0.000000e+00 1.241531e-05 ; 0.390088 -1.241531e-05 3.107310e-02 9.245562e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 928 - CD_Lyso_119 C_Lyso_120 1 0.000000e+00 3.853607e-06 ; 0.353853 -3.853607e-06 1.363895e-03 3.884161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 929 + CD_Lyso_119 C_Lyso_120 1 0.000000e+00 3.800444e-06 ; 0.353443 -3.800444e-06 1.363895e-03 3.884161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 929 + CD_Lyso_119 O_Lyso_120 1 0.000000e+00 1.897804e-06 ; 0.333570 -1.897804e-06 0.000000e+00 5.575865e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 930 + CD_Lyso_119 N_Lyso_121 1 0.000000e+00 1.387297e-06 ; 0.324973 -1.387297e-06 0.000000e+00 7.517927e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 931 + CD_Lyso_119 CA_Lyso_121 1 0.000000e+00 1.970886e-05 ; 0.405404 -1.970886e-05 0.000000e+00 3.388941e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 932 + CD_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.080673e-05 ; 0.385604 -1.080673e-05 0.000000e+00 2.777772e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 933 + CD_Lyso_119 CG_Lyso_121 1 0.000000e+00 2.630704e-05 ; 0.415278 -2.630704e-05 0.000000e+00 6.282392e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 934 + CD_Lyso_119 CD1_Lyso_121 1 0.000000e+00 1.057629e-05 ; 0.384912 -1.057629e-05 0.000000e+00 4.567674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 935 + CD_Lyso_119 CD2_Lyso_121 1 0.000000e+00 1.057629e-05 ; 0.384912 -1.057629e-05 0.000000e+00 4.567674e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 916 936 + CD_Lyso_119 C_Lyso_121 1 0.000000e+00 2.365680e-06 ; 0.339753 -2.365680e-06 0.000000e+00 7.046387e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 937 + CD_Lyso_119 O_Lyso_121 1 0.000000e+00 2.167860e-06 ; 0.337289 -2.167860e-06 0.000000e+00 1.402995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 938 CD_Lyso_119 CA_Lyso_122 1 1.169932e-02 1.991090e-04 ; 0.507172 1.718583e-01 2.254268e-01 8.256392e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 916 940 CD_Lyso_119 CB_Lyso_122 1 3.974822e-03 1.916507e-05 ; 0.411022 2.060938e-01 3.259977e-01 6.178660e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 941 CD_Lyso_119 CG_Lyso_122 1 4.465364e-03 2.800974e-05 ; 0.429446 1.779691e-01 2.653354e-01 8.639975e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 942 @@ -50902,7 +57382,8 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CD_Lyso_119 CD_Lyso_123 1 1.872470e-03 3.104382e-06 ; 0.344028 2.823545e-01 7.132801e-01 3.116243e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 952 CD_Lyso_119 OE1_Lyso_123 1 9.138934e-04 8.060865e-07 ; 0.309681 2.590296e-01 3.636827e-01 2.488967e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 916 953 CD_Lyso_119 NE2_Lyso_123 1 1.330712e-03 1.671693e-06 ; 0.328482 2.648205e-01 6.886591e-01 4.216057e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 916 954 - CD_Lyso_119 CZ_Lyso_125 1 0.000000e+00 7.159510e-06 ; 0.372598 -7.159510e-06 6.141775e-04 2.432500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 916 972 + CD_Lyso_119 CE_Lyso_124 1 0.000000e+00 1.557154e-05 ; 0.397522 -1.557154e-05 0.000000e+00 1.524195e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 916 962 + CD_Lyso_119 NZ_Lyso_124 1 0.000000e+00 6.421524e-06 ; 0.369235 -6.421524e-06 0.000000e+00 1.582157e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 916 963 CD_Lyso_119 NH1_Lyso_125 1 1.879272e-03 5.845675e-06 ; 0.382068 1.510374e-01 2.635392e-02 3.620850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 973 CD_Lyso_119 NH2_Lyso_125 1 1.879272e-03 5.845675e-06 ; 0.382068 1.510374e-01 2.635392e-02 3.620850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 916 974 NE_Lyso_119 C_Lyso_119 1 0.000000e+00 8.977952e-07 ; 0.313399 -8.977952e-07 2.670980e-01 8.613440e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 921 @@ -50912,19 +57393,25 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- NE_Lyso_119 CB_Lyso_120 1 1.908244e-03 1.208902e-05 ; 0.430156 7.530380e-02 1.018822e-02 2.392140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 925 NE_Lyso_119 CG_Lyso_120 1 1.376733e-03 4.598730e-06 ; 0.386632 1.030389e-01 4.442171e-02 6.116485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 926 NE_Lyso_119 CE_Lyso_120 1 1.000561e-03 2.246396e-06 ; 0.361860 1.114143e-01 3.339917e-02 3.914260e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 928 - NE_Lyso_119 CA_Lyso_122 1 0.000000e+00 8.501303e-06 ; 0.377970 -8.501303e-06 9.078075e-04 2.020462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 940 + NE_Lyso_119 C_Lyso_120 1 0.000000e+00 1.679114e-06 ; 0.330185 -1.679114e-06 0.000000e+00 3.025037e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 929 + NE_Lyso_119 O_Lyso_120 1 0.000000e+00 3.387796e-07 ; 0.288952 -3.387796e-07 0.000000e+00 1.309513e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 930 + NE_Lyso_119 CA_Lyso_121 1 0.000000e+00 2.617703e-06 ; 0.342631 -2.617703e-06 0.000000e+00 6.632753e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 932 + NE_Lyso_119 CB_Lyso_121 1 0.000000e+00 2.213346e-06 ; 0.337873 -2.213346e-06 0.000000e+00 8.792555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 933 + NE_Lyso_119 CG_Lyso_121 1 0.000000e+00 4.970064e-06 ; 0.361435 -4.970064e-06 0.000000e+00 2.059754e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 934 + NE_Lyso_119 CD1_Lyso_121 1 0.000000e+00 2.275124e-06 ; 0.338649 -2.275124e-06 0.000000e+00 1.255538e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 935 + NE_Lyso_119 CD2_Lyso_121 1 0.000000e+00 2.275124e-06 ; 0.338649 -2.275124e-06 0.000000e+00 1.255538e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 917 936 + NE_Lyso_119 O_Lyso_121 1 0.000000e+00 5.679415e-07 ; 0.301665 -5.679415e-07 0.000000e+00 4.782277e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 938 + NE_Lyso_119 CA_Lyso_122 1 0.000000e+00 7.966415e-06 ; 0.375928 -7.966415e-06 9.078075e-04 2.020462e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 917 940 NE_Lyso_119 CB_Lyso_122 1 4.512968e-03 2.350485e-05 ; 0.416341 2.166242e-01 9.733915e-02 1.506485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 941 NE_Lyso_119 CG_Lyso_122 1 3.145878e-03 1.609358e-05 ; 0.415099 1.537344e-01 4.910347e-02 2.548932e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 942 NE_Lyso_119 CD_Lyso_122 1 1.842407e-03 4.033839e-06 ; 0.360348 2.103742e-01 1.057070e-01 1.845067e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 943 NE_Lyso_119 OE1_Lyso_122 1 4.151554e-04 1.811772e-07 ; 0.275412 2.378252e-01 1.877004e-01 1.931820e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 944 NE_Lyso_119 NE2_Lyso_122 1 7.207266e-04 9.434030e-07 ; 0.330741 1.376524e-01 4.499497e-02 3.182778e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 917 945 - NE_Lyso_119 N_Lyso_123 1 0.000000e+00 1.093994e-06 ; 0.318604 -1.093994e-06 2.809875e-04 4.999250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 948 NE_Lyso_119 CB_Lyso_123 1 3.083901e-03 1.432483e-05 ; 0.408474 1.659784e-01 3.513226e-02 3.595850e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 950 NE_Lyso_119 CG_Lyso_123 1 1.688618e-03 2.652106e-06 ; 0.340939 2.687893e-01 2.540353e-01 7.961400e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 917 951 NE_Lyso_119 CD_Lyso_123 1 1.415359e-03 1.767265e-06 ; 0.328150 2.833816e-01 3.363889e-01 7.503725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 952 NE_Lyso_119 OE1_Lyso_123 1 2.891498e-04 8.359451e-08 ; 0.257144 2.500391e-01 1.770921e-01 9.555925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 917 953 NE_Lyso_119 NE2_Lyso_123 1 8.801496e-04 6.742461e-07 ; 0.302490 2.872332e-01 4.130878e-01 1.643020e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 917 954 - NE_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.752436e-06 ; 0.331363 -1.752436e-06 4.993325e-04 7.875750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 917 972 NE_Lyso_119 NH1_Lyso_125 1 2.717040e-04 2.498305e-07 ; 0.311835 7.387314e-02 5.970150e-03 1.492950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 973 NE_Lyso_119 NH2_Lyso_125 1 2.717040e-04 2.498305e-07 ; 0.311835 7.387314e-02 5.970150e-03 1.492950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 917 974 CZ_Lyso_119 C_Lyso_119 1 1.755987e-03 5.898970e-06 ; 0.386998 1.306792e-01 8.891228e-02 7.192495e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 921 @@ -50935,27 +57422,30 @@ CD2_Lyso_118 CB_Lyso_153 1 0.000000e+00 1.023080e-05 ; 0.383848 -1.023080e- CZ_Lyso_119 CG_Lyso_120 1 8.255672e-04 1.216240e-06 ; 0.337322 1.400959e-01 6.935395e-02 4.680515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 926 CZ_Lyso_119 SD_Lyso_120 1 2.125693e-03 7.949217e-06 ; 0.393977 1.421074e-01 2.711217e-02 1.760260e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 918 927 CZ_Lyso_119 CE_Lyso_120 1 8.514006e-04 1.182000e-06 ; 0.334001 1.533171e-01 9.006845e-02 4.713097e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 928 + CZ_Lyso_119 C_Lyso_120 1 0.000000e+00 2.818189e-06 ; 0.344745 -2.818189e-06 0.000000e+00 2.504777e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 929 + CZ_Lyso_119 O_Lyso_120 1 0.000000e+00 7.066100e-07 ; 0.307207 -7.066100e-07 0.000000e+00 8.962922e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 930 + CZ_Lyso_119 CA_Lyso_121 1 0.000000e+00 4.649017e-06 ; 0.359429 -4.649017e-06 0.000000e+00 6.452783e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 932 + CZ_Lyso_119 CB_Lyso_121 1 0.000000e+00 2.942088e-06 ; 0.345983 -2.942088e-06 0.000000e+00 9.320850e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 933 + CZ_Lyso_119 CG_Lyso_121 1 0.000000e+00 7.799765e-06 ; 0.375267 -7.799765e-06 0.000000e+00 2.479662e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 934 + CZ_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.019784e-06 ; 0.355100 -4.019784e-06 0.000000e+00 1.750965e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 935 + CZ_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.019784e-06 ; 0.355100 -4.019784e-06 0.000000e+00 1.750965e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 918 936 + CZ_Lyso_119 O_Lyso_121 1 0.000000e+00 9.576346e-07 ; 0.315089 -9.576346e-07 0.000000e+00 4.052150e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 938 CZ_Lyso_119 CA_Lyso_122 1 3.967344e-03 4.806772e-05 ; 0.479246 8.186274e-02 1.513512e-02 3.132285e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 940 CZ_Lyso_119 CB_Lyso_122 1 3.448199e-03 1.437120e-05 ; 0.401159 2.068387e-01 1.405202e-01 2.625390e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 941 CZ_Lyso_119 CG_Lyso_122 1 4.495767e-03 2.773854e-05 ; 0.428266 1.821646e-01 1.560156e-01 4.686230e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 942 CZ_Lyso_119 CD_Lyso_122 1 2.481868e-03 6.751611e-06 ; 0.373627 2.280814e-01 2.556161e-01 3.173350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 943 CZ_Lyso_119 OE1_Lyso_122 1 8.935801e-04 8.957927e-07 ; 0.316358 2.228432e-01 2.440497e-01 3.351070e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 944 CZ_Lyso_119 NE2_Lyso_122 1 1.377120e-03 2.856535e-06 ; 0.357118 1.659754e-01 1.558616e-01 6.392740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 918 945 - CZ_Lyso_119 C_Lyso_122 1 0.000000e+00 2.718419e-06 ; 0.343711 -2.718419e-06 1.065570e-03 3.102525e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 946 - CZ_Lyso_119 N_Lyso_123 1 0.000000e+00 1.554673e-06 ; 0.328073 -1.554673e-06 1.177542e-03 2.050300e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 948 CZ_Lyso_119 CA_Lyso_123 1 6.679915e-03 7.763401e-05 ; 0.475934 1.436911e-01 2.287978e-02 1.122805e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 918 949 CZ_Lyso_119 CB_Lyso_123 1 4.838697e-03 3.022520e-05 ; 0.429148 1.936546e-01 5.984051e-02 1.434315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 950 CZ_Lyso_119 CG_Lyso_123 1 1.633076e-03 2.701940e-06 ; 0.343910 2.467613e-01 2.370921e-01 2.054660e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 951 CZ_Lyso_119 CD_Lyso_123 1 1.603674e-03 2.368296e-06 ; 0.337458 2.714791e-01 3.010199e-01 1.621257e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 918 952 CZ_Lyso_119 OE1_Lyso_123 1 8.967871e-04 8.521345e-07 ; 0.313547 2.359449e-01 1.755551e-01 1.873392e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 918 953 CZ_Lyso_119 NE2_Lyso_123 1 8.209182e-04 7.102424e-07 ; 0.308687 2.372101e-01 3.407628e-01 3.548902e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 918 954 - CZ_Lyso_119 CB_Lyso_125 1 0.000000e+00 8.705883e-06 ; 0.378720 -8.705883e-06 1.243375e-04 1.499850e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 968 - CZ_Lyso_119 CG_Lyso_125 1 0.000000e+00 6.867862e-06 ; 0.371309 -6.867862e-06 8.300900e-04 2.155400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 969 + CZ_Lyso_119 CE_Lyso_124 1 0.000000e+00 6.346727e-06 ; 0.368875 -6.346727e-06 0.000000e+00 1.460012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 962 CZ_Lyso_119 CD_Lyso_125 1 2.270081e-03 1.497494e-05 ; 0.433066 8.603152e-02 7.543840e-03 4.327000e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 970 - CZ_Lyso_119 NE_Lyso_125 1 0.000000e+00 1.758706e-06 ; 0.331461 -1.758706e-06 4.859325e-04 2.257225e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 971 CZ_Lyso_119 NH1_Lyso_125 1 6.020856e-04 9.535671e-07 ; 0.341415 9.503975e-02 8.971685e-03 4.663725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 973 CZ_Lyso_119 NH2_Lyso_125 1 6.020856e-04 9.535671e-07 ; 0.341415 9.503975e-02 8.971685e-03 4.663725e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 918 974 - CZ_Lyso_119 CG_Lyso_128 1 0.000000e+00 6.971321e-06 ; 0.371772 -6.971321e-06 7.459575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 918 1002 NH1_Lyso_119 C_Lyso_119 1 9.328124e-04 2.402347e-06 ; 0.370232 9.055093e-02 3.315425e-02 5.805072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 921 NH1_Lyso_119 O_Lyso_119 1 4.915112e-04 7.129760e-07 ; 0.336452 8.470948e-02 1.583236e-02 3.101922e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 922 NH1_Lyso_119 N_Lyso_120 1 1.015762e-03 3.041631e-06 ; 0.379652 8.480428e-02 7.367777e-03 3.603425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 923 @@ -50964,26 +57454,32 @@ NH1_Lyso_119 CB_Lyso_120 1 1.591224e-03 5.937052e-06 ; 0.393828 1.066183e- NH1_Lyso_119 CG_Lyso_120 1 7.498347e-04 8.826592e-07 ; 0.324941 1.592495e-01 6.864099e-02 3.204350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 926 NH1_Lyso_119 SD_Lyso_120 1 5.686677e-04 6.783921e-07 ; 0.325664 1.191726e-01 1.427419e-02 1.411552e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 919 927 NH1_Lyso_119 CE_Lyso_120 1 6.526892e-04 6.483799e-07 ; 0.315879 1.642568e-01 1.169881e-01 4.959665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 928 +NH1_Lyso_119 O_Lyso_120 1 0.000000e+00 5.693043e-07 ; 0.301726 -5.693043e-07 0.000000e+00 4.871950e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 930 +NH1_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.517657e-06 ; 0.351173 -3.517657e-06 0.000000e+00 5.988427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 932 +NH1_Lyso_119 CB_Lyso_121 1 0.000000e+00 4.135711e-06 ; 0.355942 -4.135711e-06 0.000000e+00 9.109215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 933 +NH1_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.722202e-06 ; 0.365704 -5.722202e-06 0.000000e+00 2.496760e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 934 +NH1_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 935 +NH1_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 919 936 +NH1_Lyso_119 O_Lyso_121 1 0.000000e+00 5.227350e-07 ; 0.299587 -5.227350e-07 0.000000e+00 2.582255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 938 NH1_Lyso_119 CA_Lyso_122 1 5.149954e-03 4.591196e-05 ; 0.455359 1.444178e-01 4.458351e-02 2.768717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 940 NH1_Lyso_119 CB_Lyso_122 1 8.620075e-04 1.370341e-06 ; 0.341628 1.355606e-01 5.392026e-02 3.970780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 941 NH1_Lyso_119 CG_Lyso_122 1 1.732415e-03 3.470677e-06 ; 0.355053 2.161871e-01 2.238309e-01 3.493420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 942 NH1_Lyso_119 CD_Lyso_122 1 5.824191e-04 3.683125e-07 ; 0.292975 2.302474e-01 2.469667e-01 2.940812e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 943 NH1_Lyso_119 OE1_Lyso_122 1 1.131655e-04 2.313304e-08 ; 0.242709 1.383997e-01 8.110194e-02 5.654948e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 944 NH1_Lyso_119 NE2_Lyso_122 1 4.940977e-04 3.040218e-07 ; 0.291641 2.007525e-01 2.420514e-01 5.084220e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 919 945 -NH1_Lyso_119 O_Lyso_122 1 0.000000e+00 6.161883e-07 ; 0.303722 -6.161883e-07 2.249000e-04 9.249725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 947 NH1_Lyso_119 CA_Lyso_123 1 3.794823e-03 2.951070e-05 ; 0.445107 1.219954e-01 1.507099e-02 9.967300e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 919 949 NH1_Lyso_119 CB_Lyso_123 1 1.674424e-03 6.932663e-06 ; 0.400718 1.011046e-01 1.567419e-02 2.240045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 950 NH1_Lyso_119 CG_Lyso_123 1 1.142646e-03 1.584661e-06 ; 0.333942 2.059808e-01 1.731039e-01 3.287992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 951 NH1_Lyso_119 CD_Lyso_123 1 8.517110e-04 8.309533e-07 ; 0.314930 2.182468e-01 2.123845e-01 3.185962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 952 NH1_Lyso_119 OE1_Lyso_123 1 2.074558e-04 5.517758e-08 ; 0.253594 1.949972e-01 1.031519e-01 2.420422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 919 953 NH1_Lyso_119 NE2_Lyso_123 1 5.243832e-04 3.171548e-07 ; 0.290806 2.167535e-01 2.872205e-01 4.434170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 919 954 +NH1_Lyso_119 CE_Lyso_124 1 0.000000e+00 3.734267e-06 ; 0.352926 -3.734267e-06 0.000000e+00 1.598097e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 962 NH1_Lyso_119 CG_Lyso_125 1 1.276955e-03 4.005507e-06 ; 0.382602 1.017732e-01 1.021281e-02 1.596475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 969 NH1_Lyso_119 CD_Lyso_125 1 7.501130e-04 1.065104e-06 ; 0.335257 1.320691e-01 1.829480e-02 4.047600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 970 NH1_Lyso_119 NE_Lyso_125 1 4.319846e-04 5.569327e-07 ; 0.329905 8.376715e-02 7.222195e-03 1.667925e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 971 NH1_Lyso_119 CZ_Lyso_125 1 7.821267e-04 1.509819e-06 ; 0.352864 1.012907e-01 1.011842e-02 5.737325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 919 972 NH1_Lyso_119 NH1_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 973 NH1_Lyso_119 NH2_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 919 974 -NH1_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e-06 1.630000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 919 1001 NH2_Lyso_119 C_Lyso_119 1 9.328124e-04 2.402347e-06 ; 0.370232 9.055093e-02 3.315425e-02 5.805072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 921 NH2_Lyso_119 O_Lyso_119 1 4.915112e-04 7.129760e-07 ; 0.336452 8.470948e-02 1.583236e-02 3.101922e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 922 NH2_Lyso_119 N_Lyso_120 1 1.015762e-03 3.041631e-06 ; 0.379652 8.480428e-02 7.367777e-03 3.603425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 923 @@ -50992,26 +57488,32 @@ NH2_Lyso_119 CB_Lyso_120 1 1.591224e-03 5.937052e-06 ; 0.393828 1.066183e- NH2_Lyso_119 CG_Lyso_120 1 7.498347e-04 8.826592e-07 ; 0.324941 1.592495e-01 6.864099e-02 3.204350e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 926 NH2_Lyso_119 SD_Lyso_120 1 5.686677e-04 6.783921e-07 ; 0.325664 1.191726e-01 1.427419e-02 1.411552e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 920 927 NH2_Lyso_119 CE_Lyso_120 1 6.526892e-04 6.483799e-07 ; 0.315879 1.642568e-01 1.169881e-01 4.959665e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 928 +NH2_Lyso_119 O_Lyso_120 1 0.000000e+00 5.693043e-07 ; 0.301726 -5.693043e-07 0.000000e+00 4.871950e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 930 +NH2_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.517657e-06 ; 0.351173 -3.517657e-06 0.000000e+00 5.988427e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 932 +NH2_Lyso_119 CB_Lyso_121 1 0.000000e+00 4.135711e-06 ; 0.355942 -4.135711e-06 0.000000e+00 9.109215e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 933 +NH2_Lyso_119 CG_Lyso_121 1 0.000000e+00 5.722202e-06 ; 0.365704 -5.722202e-06 0.000000e+00 2.496760e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 934 +NH2_Lyso_119 CD1_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 935 +NH2_Lyso_119 CD2_Lyso_121 1 0.000000e+00 4.364366e-06 ; 0.357542 -4.364366e-06 0.000000e+00 2.056760e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 920 936 +NH2_Lyso_119 O_Lyso_121 1 0.000000e+00 5.227350e-07 ; 0.299587 -5.227350e-07 0.000000e+00 2.582255e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 938 NH2_Lyso_119 CA_Lyso_122 1 5.149954e-03 4.591196e-05 ; 0.455359 1.444178e-01 4.458351e-02 2.768717e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 940 NH2_Lyso_119 CB_Lyso_122 1 8.620075e-04 1.370341e-06 ; 0.341628 1.355606e-01 5.392026e-02 3.970780e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 941 NH2_Lyso_119 CG_Lyso_122 1 1.732415e-03 3.470677e-06 ; 0.355053 2.161871e-01 2.238309e-01 3.493420e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 942 NH2_Lyso_119 CD_Lyso_122 1 5.824191e-04 3.683125e-07 ; 0.292975 2.302474e-01 2.469667e-01 2.940812e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 943 NH2_Lyso_119 OE1_Lyso_122 1 1.131655e-04 2.313304e-08 ; 0.242709 1.383997e-01 8.110194e-02 5.654948e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 944 NH2_Lyso_119 NE2_Lyso_122 1 4.940977e-04 3.040218e-07 ; 0.291641 2.007525e-01 2.420514e-01 5.084220e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 920 945 -NH2_Lyso_119 O_Lyso_122 1 0.000000e+00 6.161883e-07 ; 0.303722 -6.161883e-07 2.249000e-04 9.249725e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 947 NH2_Lyso_119 CA_Lyso_123 1 3.794823e-03 2.951070e-05 ; 0.445107 1.219954e-01 1.507099e-02 9.967300e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 920 949 NH2_Lyso_119 CB_Lyso_123 1 1.674424e-03 6.932663e-06 ; 0.400718 1.011046e-01 1.567419e-02 2.240045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 950 NH2_Lyso_119 CG_Lyso_123 1 1.142646e-03 1.584661e-06 ; 0.333942 2.059808e-01 1.731039e-01 3.287992e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 951 NH2_Lyso_119 CD_Lyso_123 1 8.517110e-04 8.309533e-07 ; 0.314930 2.182468e-01 2.123845e-01 3.185962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 952 NH2_Lyso_119 OE1_Lyso_123 1 2.074558e-04 5.517758e-08 ; 0.253594 1.949972e-01 1.031519e-01 2.420422e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 920 953 NH2_Lyso_119 NE2_Lyso_123 1 5.243832e-04 3.171548e-07 ; 0.290806 2.167535e-01 2.872205e-01 4.434170e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 920 954 +NH2_Lyso_119 CE_Lyso_124 1 0.000000e+00 3.734267e-06 ; 0.352926 -3.734267e-06 0.000000e+00 1.598097e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 962 NH2_Lyso_119 CG_Lyso_125 1 1.276955e-03 4.005507e-06 ; 0.382602 1.017732e-01 1.021281e-02 1.596475e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 969 NH2_Lyso_119 CD_Lyso_125 1 7.501130e-04 1.065104e-06 ; 0.335257 1.320691e-01 1.829480e-02 4.047600e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 970 NH2_Lyso_119 NE_Lyso_125 1 4.319846e-04 5.569327e-07 ; 0.329905 8.376715e-02 7.222195e-03 1.667925e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 971 NH2_Lyso_119 CZ_Lyso_125 1 7.821267e-04 1.509819e-06 ; 0.352864 1.012907e-01 1.011842e-02 5.737325e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 920 972 NH2_Lyso_119 NH1_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 973 -NH2_Lyso_119 NH2_Lyso_125 1 1.859033e-04 1.106428e-07 ; 0.290028 7.808919e-02 6.474685e-03 5.061850e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 974 -NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e-06 1.630000e-06 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 920 1001 +NH2_Lyso_119 NH2_Lyso_125 1 3.202996e-04 1.838607e-07 ; 0.288285 1.394967e-01 2.110568e-02 4.413800e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 920 974 C_Lyso_119 CG_Lyso_120 1 0.000000e+00 2.583233e-05 ; 0.414649 -2.583233e-05 1.000000e+00 9.995241e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 926 C_Lyso_119 SD_Lyso_120 1 0.000000e+00 1.557603e-05 ; 0.397531 -1.557603e-05 1.031542e-01 1.803241e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 921 927 C_Lyso_119 CE_Lyso_120 1 0.000000e+00 2.008446e-06 ; 0.335149 -2.008446e-06 2.372814e-02 7.425151e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 928 @@ -51019,8 +57521,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_119 N_Lyso_121 1 0.000000e+00 8.153963e-07 ; 0.310895 -8.153963e-07 9.999921e-01 9.338163e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 931 C_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.659760e-06 ; 0.352334 -3.659760e-06 1.000000e+00 7.206881e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 932 C_Lyso_119 CB_Lyso_121 1 2.907515e-03 2.821186e-05 ; 0.461833 7.491216e-02 5.872115e-01 1.389171e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 933 - C_Lyso_119 CG_Lyso_121 1 0.000000e+00 1.238448e-05 ; 0.390008 -1.238448e-05 1.308482e-03 2.198137e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 934 + C_Lyso_119 CG_Lyso_121 1 0.000000e+00 1.219219e-05 ; 0.389499 -1.219219e-05 1.308482e-03 2.198137e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 934 + C_Lyso_119 CD1_Lyso_121 1 0.000000e+00 3.260024e-06 ; 0.348954 -3.260024e-06 0.000000e+00 2.841950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 935 + C_Lyso_119 CD2_Lyso_121 1 0.000000e+00 3.260024e-06 ; 0.348954 -3.260024e-06 0.000000e+00 2.841950e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 921 936 C_Lyso_119 C_Lyso_121 1 3.416352e-03 1.500669e-05 ; 0.404688 1.944376e-01 9.952319e-01 2.360560e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 921 937 + C_Lyso_119 O_Lyso_121 1 0.000000e+00 4.442862e-07 ; 0.295555 -4.442862e-07 0.000000e+00 1.989364e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 921 938 C_Lyso_119 N_Lyso_122 1 1.965917e-03 3.041731e-06 ; 0.340089 3.176506e-01 9.999914e-01 2.215128e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 939 C_Lyso_119 CA_Lyso_122 1 4.812586e-03 1.985614e-05 ; 0.400485 2.916099e-01 9.999980e-01 3.656147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 921 940 C_Lyso_119 CB_Lyso_122 1 3.482804e-03 1.013762e-05 ; 0.377863 2.991315e-01 9.996585e-01 3.162410e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 941 @@ -51034,7 +57539,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_119 CD_Lyso_123 1 4.004036e-03 1.264471e-05 ; 0.383032 3.169764e-01 6.420849e-01 1.233900e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 921 952 C_Lyso_119 OE1_Lyso_123 1 1.790901e-03 2.924769e-06 ; 0.343165 2.741520e-01 2.816504e-01 1.909975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 921 953 C_Lyso_119 NE2_Lyso_123 1 1.526235e-03 2.203954e-06 ; 0.336199 2.642288e-01 2.326926e-01 5.310975e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 921 954 - C_Lyso_119 CG_Lyso_125 1 0.000000e+00 1.136624e-05 ; 0.387229 -1.136624e-05 7.965000e-06 5.375000e-07 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 969 C_Lyso_119 CD_Lyso_125 1 5.145333e-03 4.812717e-05 ; 0.459018 1.375234e-01 2.031930e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 921 970 C_Lyso_119 NH1_Lyso_125 1 2.184539e-03 6.924888e-06 ; 0.383274 1.722847e-01 3.966505e-02 8.075000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 973 C_Lyso_119 NH2_Lyso_125 1 2.184539e-03 6.924888e-06 ; 0.383274 1.722847e-01 3.966505e-02 8.075000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 921 974 @@ -51048,6 +57552,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_119 N_Lyso_121 1 0.000000e+00 1.446269e-06 ; 0.326102 -1.446269e-06 9.998720e-01 5.807599e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 931 O_Lyso_119 CA_Lyso_121 1 0.000000e+00 3.510966e-06 ; 0.351117 -3.510966e-06 9.994410e-01 4.317410e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 922 932 O_Lyso_119 CB_Lyso_121 1 0.000000e+00 1.844890e-06 ; 0.332785 -1.844890e-06 4.595707e-03 1.489961e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 933 + O_Lyso_119 CG_Lyso_121 1 0.000000e+00 6.915977e-06 ; 0.371525 -6.915977e-06 0.000000e+00 2.378034e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 922 934 + O_Lyso_119 CD1_Lyso_121 1 0.000000e+00 3.031150e-06 ; 0.346844 -3.031150e-06 0.000000e+00 1.045814e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 922 935 + O_Lyso_119 CD2_Lyso_121 1 0.000000e+00 3.031150e-06 ; 0.346844 -3.031150e-06 0.000000e+00 1.045814e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 922 936 O_Lyso_119 C_Lyso_121 1 1.656147e-03 3.227613e-06 ; 0.353425 2.124497e-01 9.727908e-01 1.631485e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 937 O_Lyso_119 O_Lyso_121 1 2.869988e-03 1.747702e-05 ; 0.427331 1.178237e-01 6.115083e-01 6.335088e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 938 O_Lyso_119 N_Lyso_122 1 5.463747e-04 2.608025e-07 ; 0.279557 2.861603e-01 9.999319e-01 4.060100e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 939 @@ -51066,11 +57573,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_119 OE1_Lyso_123 1 1.598235e-03 1.923198e-06 ; 0.326135 3.320454e-01 8.580716e-01 1.215030e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 953 O_Lyso_119 NE2_Lyso_123 1 4.715286e-04 2.010756e-07 ; 0.274352 2.764374e-01 2.943127e-01 7.214100e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 922 954 O_Lyso_119 C_Lyso_123 1 1.310184e-03 5.227279e-06 ; 0.398251 8.209731e-02 6.993820e-03 8.475000e-07 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 955 - O_Lyso_119 O_Lyso_123 1 0.000000e+00 6.146764e-06 ; 0.367892 -6.146764e-06 1.507500e-06 1.863200e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 922 956 + O_Lyso_119 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 956 O_Lyso_119 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 965 - O_Lyso_119 CG_Lyso_125 1 0.000000e+00 3.412306e-06 ; 0.350284 -3.412306e-06 1.548250e-05 4.248500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 969 O_Lyso_119 CD_Lyso_125 1 2.353959e-03 1.156426e-05 ; 0.412306 1.197899e-01 1.444475e-02 5.935000e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 922 970 - O_Lyso_119 CZ_Lyso_125 1 0.000000e+00 1.064093e-06 ; 0.317869 -1.064093e-06 2.206900e-04 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 922 972 O_Lyso_119 NH1_Lyso_125 1 8.025160e-04 1.629869e-06 ; 0.355863 9.878586e-02 9.642290e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 973 O_Lyso_119 NH2_Lyso_125 1 8.025160e-04 1.629869e-06 ; 0.355863 9.878586e-02 9.642290e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 922 974 O_Lyso_119 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 922 976 @@ -51127,7 +57632,10 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_120 CA_Lyso_121 1 0.000000e+00 4.065364e-06 ; 0.355433 -4.065364e-06 1.000000e+00 9.999501e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 932 N_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.707520e-06 ; 0.365626 -5.707520e-06 4.876190e-01 1.794021e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 933 N_Lyso_120 CG_Lyso_121 1 0.000000e+00 5.270526e-05 ; 0.440036 -5.270526e-05 5.597063e-02 1.784202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 934 + N_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.633058e-06 ; 0.329420 -1.633058e-06 0.000000e+00 2.834774e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 935 + N_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.633058e-06 ; 0.329420 -1.633058e-06 0.000000e+00 2.834774e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 936 N_Lyso_120 C_Lyso_121 1 2.370932e-03 1.186035e-05 ; 0.413552 1.184897e-01 3.786436e-01 3.872713e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 923 937 + N_Lyso_120 O_Lyso_121 1 0.000000e+00 2.344768e-07 ; 0.280226 -2.344768e-07 0.000000e+00 1.497238e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 923 938 N_Lyso_120 N_Lyso_122 1 3.725136e-03 1.212018e-05 ; 0.384941 2.862300e-01 6.703272e-01 2.718135e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 939 N_Lyso_120 CA_Lyso_122 1 1.290563e-02 1.353782e-04 ; 0.467873 3.075741e-01 6.244134e-01 1.679130e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 940 N_Lyso_120 CB_Lyso_122 1 5.795816e-03 4.506615e-05 ; 0.445098 1.863454e-01 5.198919e-02 9.731125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 941 @@ -51139,12 +57647,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_120 OE1_Lyso_123 1 1.162590e-03 1.566722e-06 ; 0.332349 2.156758e-01 9.141679e-02 1.824000e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 923 953 N_Lyso_120 NE2_Lyso_123 1 1.303258e-03 2.398014e-06 ; 0.350055 1.770717e-01 4.349231e-02 4.281175e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 923 954 N_Lyso_120 CD_Lyso_125 1 5.077605e-03 3.472966e-05 ; 0.435686 1.855912e-01 5.124007e-02 2.483500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 923 970 - N_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.315160e-06 ; 0.323530 -1.315160e-06 5.379500e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 971 N_Lyso_120 CZ_Lyso_125 1 2.126587e-03 8.839352e-06 ; 0.400980 1.279045e-01 1.688590e-02 9.725000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 923 972 N_Lyso_120 NH1_Lyso_125 1 1.644756e-03 3.552756e-06 ; 0.359537 1.903608e-01 5.616549e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 973 N_Lyso_120 NH2_Lyso_125 1 1.644756e-03 3.552756e-06 ; 0.359537 1.903608e-01 5.616549e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 923 974 - N_Lyso_120 CA_Lyso_129 1 0.000000e+00 7.609229e-06 ; 0.374494 -7.609229e-06 1.398905e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 923 1009 - N_Lyso_120 CB_Lyso_129 1 0.000000e+00 3.053842e-06 ; 0.347059 -3.053842e-06 6.863650e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 923 1010 CA_Lyso_120 CE_Lyso_120 1 0.000000e+00 1.045471e-05 ; 0.384541 -1.045471e-05 1.000000e+00 9.999979e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 924 928 CA_Lyso_120 CB_Lyso_121 1 0.000000e+00 5.233679e-05 ; 0.439778 -5.233679e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 933 CA_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.062411e-04 ; 0.466507 -1.062411e-04 9.998918e-01 9.966560e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 934 @@ -51156,7 +57661,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.209261e-05 ; 0.409280 -2.209261e-05 9.999795e-01 4.479360e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 940 CA_Lyso_120 CB_Lyso_122 1 8.261429e-03 1.680050e-04 ; 0.522450 1.015613e-01 7.803370e-01 1.105446e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 941 CA_Lyso_120 CG_Lyso_122 1 0.000000e+00 2.621708e-04 ; 0.502978 -2.621708e-04 1.971473e-02 1.411765e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 942 + CA_Lyso_120 CD_Lyso_122 1 0.000000e+00 5.040759e-06 ; 0.361861 -5.040759e-06 0.000000e+00 1.125626e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 943 + CA_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.909199e-06 ; 0.361064 -4.909199e-06 0.000000e+00 4.738062e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 944 + CA_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.876733e-06 ; 0.375574 -7.876733e-06 0.000000e+00 1.918789e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 924 945 CA_Lyso_120 C_Lyso_122 1 1.011310e-02 1.319985e-04 ; 0.485230 1.937045e-01 8.341087e-01 2.006502e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 946 + CA_Lyso_120 O_Lyso_122 1 0.000000e+00 2.382980e-06 ; 0.339959 -2.382980e-06 0.000000e+00 2.751997e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 947 CA_Lyso_120 N_Lyso_123 1 5.559779e-03 2.281982e-05 ; 0.400137 3.386437e-01 1.000000e+00 1.478987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 948 CA_Lyso_120 CA_Lyso_123 1 7.632898e-03 5.770494e-05 ; 0.443017 2.524096e-01 1.000000e+00 7.773557e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 949 CA_Lyso_120 CB_Lyso_123 1 3.781957e-03 1.351866e-05 ; 0.391023 2.645085e-01 9.999862e-01 6.158905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 950 @@ -51165,9 +57674,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_120 OE1_Lyso_123 1 1.470165e-03 1.812526e-06 ; 0.327456 2.981178e-01 5.271646e-01 1.700530e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 953 CA_Lyso_120 NE2_Lyso_123 1 2.579380e-03 9.240212e-06 ; 0.391166 1.800067e-01 1.274864e-01 3.991655e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 924 954 CA_Lyso_120 C_Lyso_123 1 1.551273e-02 1.789346e-04 ; 0.475336 3.362188e-01 9.298242e-01 3.903650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 955 - CA_Lyso_120 O_Lyso_123 1 0.000000e+00 7.708432e-06 ; 0.374899 -7.708432e-06 5.330000e-06 8.128450e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 924 956 CA_Lyso_120 N_Lyso_124 1 1.295441e-02 1.327579e-04 ; 0.466059 3.160204e-01 6.303809e-01 7.839000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 957 CA_Lyso_120 CA_Lyso_124 1 3.637181e-02 9.785863e-04 ; 0.547401 3.379643e-01 9.615849e-01 3.347750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 958 + CA_Lyso_120 CE_Lyso_124 1 0.000000e+00 3.240880e-05 ; 0.422560 -3.240880e-05 0.000000e+00 1.628485e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 924 962 CA_Lyso_120 C_Lyso_124 1 9.483856e-03 1.485420e-04 ; 0.500200 1.513772e-01 2.652680e-02 5.000000e-09 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 924 964 CA_Lyso_120 N_Lyso_125 1 8.244385e-03 4.998356e-05 ; 0.427017 3.399612e-01 9.992535e-01 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 924 966 CA_Lyso_120 CA_Lyso_125 1 1.061366e-02 8.283068e-05 ; 0.445370 3.400000e-01 1.000000e+00 2.500250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 924 967 @@ -51198,12 +57707,26 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 CD1_Lyso_121 1 0.000000e+00 4.323635e-05 ; 0.432833 -4.323635e-05 1.147480e-02 2.327955e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 925 935 CB_Lyso_120 CD2_Lyso_121 1 0.000000e+00 4.323635e-05 ; 0.432833 -4.323635e-05 1.147480e-02 2.327955e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 925 936 CB_Lyso_120 C_Lyso_121 1 0.000000e+00 8.733193e-05 ; 0.458949 -8.733193e-05 4.030437e-02 6.367828e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 937 + CB_Lyso_120 O_Lyso_121 1 0.000000e+00 1.964114e-06 ; 0.334527 -1.964114e-06 0.000000e+00 2.764798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 938 + CB_Lyso_120 N_Lyso_122 1 0.000000e+00 3.033582e-06 ; 0.346867 -3.033582e-06 0.000000e+00 8.911078e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 939 + CB_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.608425e-05 ; 0.414984 -2.608425e-05 0.000000e+00 1.339936e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 940 + CB_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.124592e-05 ; 0.386886 -1.124592e-05 0.000000e+00 6.490710e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 941 + CB_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.575682e-05 ; 0.397914 -1.575682e-05 0.000000e+00 8.952767e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 942 + CB_Lyso_120 CD_Lyso_122 1 0.000000e+00 3.683549e-06 ; 0.352524 -3.683549e-06 0.000000e+00 2.050237e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 943 + CB_Lyso_120 OE1_Lyso_122 1 0.000000e+00 2.150054e-06 ; 0.337058 -2.150054e-06 0.000000e+00 1.026013e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 944 + CB_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.335149e-06 ; 0.373351 -7.335149e-06 0.000000e+00 2.667474e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 945 + CB_Lyso_120 C_Lyso_122 1 0.000000e+00 3.550625e-06 ; 0.351446 -3.550625e-06 0.000000e+00 2.379452e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 946 + CB_Lyso_120 O_Lyso_122 1 0.000000e+00 2.924302e-06 ; 0.345808 -2.924302e-06 0.000000e+00 3.312408e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 947 + CB_Lyso_120 N_Lyso_123 1 0.000000e+00 3.822853e-06 ; 0.353616 -3.822853e-06 0.000000e+00 1.871000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 948 CB_Lyso_120 CA_Lyso_123 1 1.159513e-02 2.665393e-04 ; 0.533230 1.261044e-01 1.396495e-01 1.233640e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 949 CB_Lyso_120 CB_Lyso_123 1 1.073681e-02 1.393246e-04 ; 0.484758 2.068535e-01 4.056143e-01 7.576080e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 950 CB_Lyso_120 CG_Lyso_123 1 0.000000e+00 9.431702e-05 ; 0.461901 -9.431702e-05 2.145667e-02 1.025043e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 951 CB_Lyso_120 CD_Lyso_123 1 0.000000e+00 9.089622e-05 ; 0.460481 -9.089622e-05 1.405887e-02 3.890957e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 952 CB_Lyso_120 OE1_Lyso_123 1 1.645344e-03 4.660855e-06 ; 0.376156 1.452070e-01 4.869472e-02 2.978453e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 953 CB_Lyso_120 NE2_Lyso_123 1 0.000000e+00 3.724297e-05 ; 0.427484 -3.724297e-05 1.308349e-02 5.976530e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 954 + CB_Lyso_120 CD_Lyso_124 1 0.000000e+00 1.554814e-05 ; 0.397472 -1.554814e-05 0.000000e+00 1.509155e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 961 + CB_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.687156e-05 ; 0.400187 -1.687156e-05 0.000000e+00 2.644212e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 962 + CB_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.609620e-06 ; 0.370125 -6.609620e-06 0.000000e+00 1.921620e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 963 CB_Lyso_120 N_Lyso_125 1 8.279188e-03 6.219097e-05 ; 0.442544 2.755423e-01 2.892867e-01 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 966 CB_Lyso_120 CA_Lyso_125 1 1.000650e-02 7.362504e-05 ; 0.441019 3.400000e-01 1.000000e+00 4.166750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 967 CB_Lyso_120 CB_Lyso_125 1 3.557380e-03 9.305129e-06 ; 0.371192 3.399995e-01 9.999900e-01 5.557250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 968 @@ -51216,7 +57739,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 C_Lyso_125 1 8.395692e-03 5.219057e-05 ; 0.428801 3.376455e-01 9.557038e-01 2.501000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 975 CB_Lyso_120 O_Lyso_125 1 2.486342e-03 4.552041e-06 ; 0.349763 3.395124e-01 9.906621e-01 5.819250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 976 CB_Lyso_120 CA_Lyso_126 1 1.674064e-02 3.937900e-04 ; 0.535281 1.779178e-01 4.420623e-02 2.265000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 978 - CB_Lyso_120 N_Lyso_128 1 0.000000e+00 5.831199e-06 ; 0.366280 -5.831199e-06 3.110750e-05 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 925 999 CB_Lyso_120 CA_Lyso_128 1 1.534812e-02 1.739508e-04 ; 0.473946 3.385509e-01 9.725004e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 925 1000 CB_Lyso_120 CB_Lyso_128 1 7.353990e-03 3.987556e-05 ; 0.419145 3.390621e-01 9.821150e-01 2.500500e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1001 CB_Lyso_120 CG_Lyso_128 1 8.878893e-03 6.827563e-05 ; 0.444274 2.886635e-01 3.723766e-01 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1002 @@ -51231,19 +57753,35 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_120 C_Lyso_129 1 9.368781e-03 9.225585e-05 ; 0.462969 2.378550e-01 1.400803e-01 7.262500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 1011 CB_Lyso_120 CB_Lyso_132 1 1.072344e-02 1.545315e-04 ; 0.493303 1.860335e-01 5.167802e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 925 1027 CB_Lyso_120 CG_Lyso_132 1 3.545236e-03 3.122454e-05 ; 0.454439 1.006316e-01 9.990905e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 925 1028 - CB_Lyso_120 OD1_Lyso_132 1 0.000000e+00 2.338566e-06 ; 0.339427 -2.338566e-06 5.051725e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 925 1029 CB_Lyso_120 ND2_Lyso_132 1 2.861733e-03 1.105107e-05 ; 0.396092 1.852653e-01 5.091980e-02 1.426000e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 925 1030 CG_Lyso_120 O_Lyso_120 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.864189e-01 9.682842e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 930 CG_Lyso_120 N_Lyso_121 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.997006e-01 9.926778e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 931 CG_Lyso_120 CA_Lyso_121 1 0.000000e+00 4.172079e-04 ; 0.522833 -4.172079e-04 5.516113e-01 8.230204e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 932 - CG_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.719935e-05 ; 0.427443 -3.719935e-05 1.029647e-03 9.679500e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 934 - CG_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.803848e-05 ; 0.402423 -1.803848e-05 9.497450e-04 1.042434e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 949 + CG_Lyso_120 CB_Lyso_121 1 0.000000e+00 1.334924e-05 ; 0.392453 -1.334924e-05 0.000000e+00 1.617911e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 933 + CG_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.556530e-05 ; 0.425846 -3.556530e-05 1.029647e-03 9.679500e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 934 + CG_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.291196e-05 ; 0.391366 -1.291196e-05 0.000000e+00 1.851093e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 926 935 + CG_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.291196e-05 ; 0.391366 -1.291196e-05 0.000000e+00 1.851093e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 926 936 + CG_Lyso_120 C_Lyso_121 1 0.000000e+00 6.609740e-06 ; 0.370125 -6.609740e-06 0.000000e+00 2.880684e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 937 + CG_Lyso_120 O_Lyso_121 1 0.000000e+00 3.377745e-06 ; 0.349987 -3.377745e-06 0.000000e+00 2.007917e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 938 + CG_Lyso_120 N_Lyso_122 1 0.000000e+00 3.094737e-06 ; 0.347444 -3.094737e-06 0.000000e+00 5.508529e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 939 + CG_Lyso_120 CA_Lyso_122 1 0.000000e+00 2.727959e-05 ; 0.416537 -2.727959e-05 0.000000e+00 1.275226e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 940 + CG_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.330563e-05 ; 0.392346 -1.330563e-05 0.000000e+00 6.495525e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 941 + CG_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.688102e-05 ; 0.400206 -1.688102e-05 0.000000e+00 7.484357e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 942 + CG_Lyso_120 CD_Lyso_122 1 0.000000e+00 4.507250e-06 ; 0.358503 -4.507250e-06 0.000000e+00 2.288453e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 943 + CG_Lyso_120 OE1_Lyso_122 1 0.000000e+00 3.184206e-06 ; 0.348271 -3.184206e-06 0.000000e+00 1.340201e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 944 + CG_Lyso_120 NE2_Lyso_122 1 0.000000e+00 7.874667e-06 ; 0.375566 -7.874667e-06 0.000000e+00 2.736038e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 945 + CG_Lyso_120 C_Lyso_122 1 0.000000e+00 3.413319e-06 ; 0.350293 -3.413319e-06 0.000000e+00 1.417166e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 946 + CG_Lyso_120 O_Lyso_122 1 0.000000e+00 4.317771e-06 ; 0.357222 -4.317771e-06 0.000000e+00 2.122633e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 947 + CG_Lyso_120 N_Lyso_123 1 0.000000e+00 3.746730e-06 ; 0.353024 -3.746730e-06 0.000000e+00 1.633940e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 948 + CG_Lyso_120 CA_Lyso_123 1 0.000000e+00 1.601165e-05 ; 0.398446 -1.601165e-05 9.497450e-04 1.042434e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 949 CG_Lyso_120 CB_Lyso_123 1 7.425475e-03 1.000041e-04 ; 0.487771 1.378385e-01 9.442809e-02 6.655627e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 950 CG_Lyso_120 CG_Lyso_123 1 0.000000e+00 6.634472e-05 ; 0.448557 -6.634472e-05 1.733663e-02 8.431875e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 951 CG_Lyso_120 CD_Lyso_123 1 3.121424e-03 2.083718e-05 ; 0.433925 1.168978e-01 3.861014e-02 4.071827e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 952 CG_Lyso_120 OE1_Lyso_123 1 1.187085e-03 1.945586e-06 ; 0.343369 1.810727e-01 1.044433e-01 3.203767e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 953 CG_Lyso_120 NE2_Lyso_123 1 1.475517e-03 7.591666e-06 ; 0.415495 7.169545e-02 2.487814e-02 6.261250e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 954 - CG_Lyso_120 N_Lyso_125 1 0.000000e+00 6.462845e-06 ; 0.369433 -6.462845e-06 1.010750e-05 1.124000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 966 + CG_Lyso_120 CD_Lyso_124 1 0.000000e+00 1.637481e-05 ; 0.399192 -1.637481e-05 0.000000e+00 2.142265e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 961 + CG_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.745903e-05 ; 0.401330 -1.745903e-05 0.000000e+00 3.391667e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 962 + CG_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.929332e-06 ; 0.371585 -6.929332e-06 0.000000e+00 2.673960e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 963 CG_Lyso_120 CA_Lyso_125 1 2.106900e-02 3.320251e-04 ; 0.500712 3.342388e-01 8.950636e-01 1.286375e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 967 CG_Lyso_120 CB_Lyso_125 1 5.563208e-03 2.277751e-05 ; 0.399973 3.396911e-01 9.940740e-01 2.380600e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 968 CG_Lyso_120 CG_Lyso_125 1 8.439127e-03 5.473455e-05 ; 0.431844 3.252921e-01 7.535056e-01 3.363100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 969 @@ -51254,7 +57792,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CG_Lyso_120 NH2_Lyso_125 1 1.534047e-03 1.974203e-06 ; 0.329806 2.980062e-01 4.457166e-01 5.612875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 974 CG_Lyso_120 C_Lyso_125 1 7.416681e-03 7.127691e-05 ; 0.461094 1.929347e-01 5.901732e-02 2.499250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 926 975 CG_Lyso_120 O_Lyso_125 1 5.200295e-03 2.291234e-05 ; 0.404893 2.950710e-01 4.212400e-01 3.563750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 926 976 - CG_Lyso_120 N_Lyso_128 1 0.000000e+00 4.940244e-06 ; 0.361254 -4.940244e-06 1.518850e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 926 999 CG_Lyso_120 CA_Lyso_128 1 1.199223e-02 1.059471e-04 ; 0.454672 3.393525e-01 9.876181e-01 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 926 1000 CG_Lyso_120 CB_Lyso_128 1 3.817832e-03 1.071821e-05 ; 0.375593 3.399783e-01 9.995817e-01 2.499250e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 1001 CG_Lyso_120 CG_Lyso_128 1 4.082355e-03 1.279555e-05 ; 0.382553 3.256135e-01 7.581803e-01 1.080000e-06 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 926 1002 @@ -51271,12 +57808,33 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CG_Lyso_120 ND2_Lyso_132 1 2.113888e-03 4.097993e-06 ; 0.353114 2.726044e-01 2.733862e-01 5.020750e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 926 1030 SD_Lyso_120 C_Lyso_120 1 0.000000e+00 2.678365e-05 ; 0.415900 -2.678365e-05 1.226826e-01 5.705207e-01 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 929 SD_Lyso_120 O_Lyso_120 1 0.000000e+00 1.693346e-05 ; 0.400309 -1.693346e-05 1.434420e-02 6.410809e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 930 + SD_Lyso_120 N_Lyso_121 1 0.000000e+00 2.535029e-06 ; 0.341716 -2.535029e-06 0.000000e+00 1.267655e-01 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 931 + SD_Lyso_120 CA_Lyso_121 1 0.000000e+00 1.186391e-05 ; 0.388614 -1.186391e-05 0.000000e+00 8.669690e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 932 + SD_Lyso_120 CB_Lyso_121 1 0.000000e+00 4.226683e-06 ; 0.356588 -4.226683e-06 0.000000e+00 1.275375e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 933 + SD_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.086609e-05 ; 0.385780 -1.086609e-05 0.000000e+00 1.882128e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 934 + SD_Lyso_120 CD1_Lyso_121 1 0.000000e+00 5.543834e-06 ; 0.364741 -5.543834e-06 0.000000e+00 3.737462e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 935 + SD_Lyso_120 CD2_Lyso_121 1 0.000000e+00 5.543834e-06 ; 0.364741 -5.543834e-06 0.000000e+00 3.737462e-03 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 936 + SD_Lyso_120 C_Lyso_121 1 0.000000e+00 1.669598e-06 ; 0.330028 -1.669598e-06 0.000000e+00 1.889796e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 937 + SD_Lyso_120 O_Lyso_121 1 0.000000e+00 3.574985e-06 ; 0.351646 -3.574985e-06 0.000000e+00 2.960446e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 938 + SD_Lyso_120 N_Lyso_122 1 0.000000e+00 1.805158e-06 ; 0.332182 -1.805158e-06 0.000000e+00 4.354560e-03 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 939 + SD_Lyso_120 CA_Lyso_122 1 0.000000e+00 7.794700e-06 ; 0.375246 -7.794700e-06 0.000000e+00 1.735360e-02 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 940 + SD_Lyso_120 CB_Lyso_122 1 0.000000e+00 6.394449e-06 ; 0.369105 -6.394449e-06 0.000000e+00 1.781878e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 941 + SD_Lyso_120 CG_Lyso_122 1 0.000000e+00 5.691478e-06 ; 0.365540 -5.691478e-06 0.000000e+00 2.704112e-02 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 942 + SD_Lyso_120 CD_Lyso_122 1 0.000000e+00 2.477864e-06 ; 0.341067 -2.477864e-06 0.000000e+00 1.423861e-02 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 943 + SD_Lyso_120 OE1_Lyso_122 1 0.000000e+00 1.819242e-06 ; 0.332397 -1.819242e-06 0.000000e+00 1.124876e-02 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 944 + SD_Lyso_120 NE2_Lyso_122 1 0.000000e+00 5.910881e-06 ; 0.366694 -5.910881e-06 0.000000e+00 2.017583e-02 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 945 + SD_Lyso_120 C_Lyso_122 1 0.000000e+00 3.050498e-06 ; 0.347028 -3.050498e-06 0.000000e+00 3.758850e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 946 + SD_Lyso_120 O_Lyso_122 1 0.000000e+00 1.309817e-06 ; 0.323421 -1.309817e-06 0.000000e+00 9.787735e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 947 SD_Lyso_120 CA_Lyso_123 1 0.000000e+00 8.651464e-05 ; 0.458590 -8.651464e-05 6.876742e-03 5.834173e-03 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 949 SD_Lyso_120 CB_Lyso_123 1 2.867292e-03 1.455618e-05 ; 0.414568 1.412006e-01 6.821577e-02 4.506875e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 950 SD_Lyso_120 CG_Lyso_123 1 1.866704e-03 1.054747e-05 ; 0.422032 8.259290e-02 3.067765e-02 6.260305e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 951 SD_Lyso_120 CD_Lyso_123 1 1.246485e-03 3.669116e-06 ; 0.378570 1.058651e-01 3.150231e-02 4.108005e-03 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 952 SD_Lyso_120 OE1_Lyso_123 1 5.913160e-04 7.394924e-07 ; 0.328236 1.182077e-01 3.249815e-02 3.341955e-03 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 953 SD_Lyso_120 NE2_Lyso_123 1 3.185816e-04 3.499844e-07 ; 0.321222 7.249911e-02 2.496634e-02 6.187025e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 954 + SD_Lyso_120 CG_Lyso_124 1 0.000000e+00 6.806697e-06 ; 0.371032 -6.806697e-06 0.000000e+00 1.993150e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 960 + SD_Lyso_120 CD_Lyso_124 1 0.000000e+00 7.154948e-06 ; 0.372578 -7.154948e-06 0.000000e+00 2.832190e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 961 + SD_Lyso_120 CE_Lyso_124 1 0.000000e+00 7.477989e-06 ; 0.373952 -7.477989e-06 0.000000e+00 3.923372e-03 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 962 + SD_Lyso_120 NZ_Lyso_124 1 0.000000e+00 2.980214e-06 ; 0.346354 -2.980214e-06 0.000000e+00 3.173037e-03 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 963 SD_Lyso_120 CA_Lyso_125 1 9.509902e-03 1.023239e-04 ; 0.469858 2.209608e-01 1.012028e-01 2.452975e-04 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 967 SD_Lyso_120 CB_Lyso_125 1 2.424573e-03 5.442533e-06 ; 0.361849 2.700285e-01 2.601658e-01 3.246875e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 968 SD_Lyso_120 CG_Lyso_125 1 3.603830e-03 1.394010e-05 ; 0.396202 2.329177e-01 1.273845e-01 5.289700e-04 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 969 @@ -51285,7 +57843,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 CZ_Lyso_125 1 2.063556e-03 3.814285e-06 ; 0.350321 2.790997e-01 3.097835e-01 7.520250e-04 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 972 SD_Lyso_120 NH1_Lyso_125 1 1.265554e-03 1.632214e-06 ; 0.329926 2.453152e-01 1.617043e-01 8.815850e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 973 SD_Lyso_120 NH2_Lyso_125 1 1.265554e-03 1.632214e-06 ; 0.329926 2.453152e-01 1.617043e-01 8.815850e-04 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 974 - SD_Lyso_120 C_Lyso_125 1 0.000000e+00 3.590849e-06 ; 0.351776 -3.590849e-06 1.462625e-04 5.000250e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 975 SD_Lyso_120 O_Lyso_125 1 1.065233e-03 3.603223e-06 ; 0.387443 7.872962e-02 6.554970e-03 1.257725e-04 0.005541 0.001441 8.466732e-07 0.452214 True md_ensemble 927 976 SD_Lyso_120 CA_Lyso_128 1 5.471775e-03 2.210216e-05 ; 0.399072 3.386583e-01 9.745124e-01 2.498500e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1000 SD_Lyso_120 CB_Lyso_128 1 2.201860e-03 3.567056e-06 ; 0.342705 3.397891e-01 9.959505e-01 2.501500e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 1001 @@ -51299,7 +57856,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 CA_Lyso_129 1 1.956124e-03 2.860718e-06 ; 0.336909 3.343934e-01 8.977304e-01 2.498250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1009 SD_Lyso_120 CB_Lyso_129 1 5.193738e-03 2.051333e-05 ; 0.397581 3.287486e-01 8.053266e-01 2.496250e-05 0.005541 0.001441 4.838878e-06 0.522914 True md_ensemble 927 1010 SD_Lyso_120 C_Lyso_129 1 6.303261e-03 3.694473e-05 ; 0.424617 2.688550e-01 2.543568e-01 1.500000e-06 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 1011 - SD_Lyso_120 N_Lyso_132 1 0.000000e+00 2.118501e-06 ; 0.336643 -2.118501e-06 1.263950e-04 0.000000e+00 0.005541 0.001441 1.544132e-06 0.475436 True md_ensemble 927 1025 SD_Lyso_120 CA_Lyso_132 1 1.280590e-02 1.298961e-04 ; 0.465262 3.156199e-01 6.255412e-01 2.499250e-05 0.005541 0.001441 1.336327e-05 0.569107 True md_ensemble 927 1026 SD_Lyso_120 CB_Lyso_132 1 1.933731e-03 2.815251e-06 ; 0.336656 3.320589e-01 8.582946e-01 3.360250e-05 0.005541 0.001441 6.485086e-06 0.535831 True md_ensemble 927 1027 SD_Lyso_120 CG_Lyso_132 1 2.610869e-03 5.182931e-06 ; 0.354513 3.288021e-01 8.061564e-01 3.292000e-05 0.005541 0.001441 2.660570e-06 0.497488 True md_ensemble 927 1028 @@ -51307,14 +57863,36 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- SD_Lyso_120 ND2_Lyso_132 1 1.170469e-03 1.062953e-06 ; 0.311190 3.222151e-01 7.101857e-01 4.734500e-05 0.005541 0.001441 2.659333e-06 0.497469 True md_ensemble 927 1030 CE_Lyso_120 C_Lyso_120 1 0.000000e+00 1.665746e-05 ; 0.399761 -1.665746e-05 1.115494e-02 2.481681e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 929 CE_Lyso_120 O_Lyso_120 1 0.000000e+00 1.533824e-06 ; 0.327704 -1.533824e-06 3.272782e-03 5.483406e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 930 - CE_Lyso_120 N_Lyso_123 1 0.000000e+00 4.959382e-06 ; 0.361370 -4.959382e-06 7.692500e-06 1.520802e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 948 + CE_Lyso_120 N_Lyso_121 1 0.000000e+00 2.431395e-06 ; 0.340529 -2.431395e-06 0.000000e+00 5.846793e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 931 + CE_Lyso_120 CA_Lyso_121 1 0.000000e+00 1.756141e-05 ; 0.401526 -1.756141e-05 0.000000e+00 7.281486e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 932 + CE_Lyso_120 CB_Lyso_121 1 0.000000e+00 6.852996e-06 ; 0.371242 -6.852996e-06 0.000000e+00 1.332794e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 933 + CE_Lyso_120 CG_Lyso_121 1 0.000000e+00 1.822823e-05 ; 0.402775 -1.822823e-05 0.000000e+00 2.189639e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 934 + CE_Lyso_120 CD1_Lyso_121 1 0.000000e+00 5.976407e-06 ; 0.367032 -5.976407e-06 0.000000e+00 7.775097e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 935 + CE_Lyso_120 CD2_Lyso_121 1 0.000000e+00 5.976407e-06 ; 0.367032 -5.976407e-06 0.000000e+00 7.775097e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 936 + CE_Lyso_120 C_Lyso_121 1 0.000000e+00 3.230062e-06 ; 0.348686 -3.230062e-06 0.000000e+00 2.758548e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 937 + CE_Lyso_120 O_Lyso_121 1 0.000000e+00 2.432884e-06 ; 0.340547 -2.432884e-06 0.000000e+00 4.828911e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 938 + CE_Lyso_120 N_Lyso_122 1 0.000000e+00 8.979730e-07 ; 0.313405 -8.979730e-07 0.000000e+00 6.270552e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 939 + CE_Lyso_120 CA_Lyso_122 1 0.000000e+00 1.757008e-05 ; 0.401542 -1.757008e-05 0.000000e+00 4.245342e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 940 + CE_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.251441e-05 ; 0.390347 -1.251441e-05 0.000000e+00 3.545930e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 941 + CE_Lyso_120 CG_Lyso_122 1 0.000000e+00 1.694452e-05 ; 0.400331 -1.694452e-05 0.000000e+00 4.804809e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 942 + CE_Lyso_120 CD_Lyso_122 1 0.000000e+00 4.152746e-06 ; 0.356064 -4.152746e-06 0.000000e+00 2.990677e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 943 + CE_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.222070e-06 ; 0.356555 -4.222070e-06 0.000000e+00 2.087993e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 944 + CE_Lyso_120 NE2_Lyso_122 1 0.000000e+00 9.397752e-06 ; 0.381141 -9.397752e-06 0.000000e+00 3.470042e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 945 + CE_Lyso_120 C_Lyso_122 1 0.000000e+00 1.991293e-06 ; 0.334910 -1.991293e-06 0.000000e+00 7.470965e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 946 + CE_Lyso_120 O_Lyso_122 1 0.000000e+00 3.593926e-06 ; 0.351801 -3.593926e-06 0.000000e+00 1.287935e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 947 + CE_Lyso_120 N_Lyso_123 1 0.000000e+00 2.765557e-06 ; 0.344203 -2.765557e-06 7.692500e-06 1.520802e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 948 CE_Lyso_120 CA_Lyso_123 1 0.000000e+00 9.555559e-05 ; 0.462404 -9.555559e-05 6.930685e-03 1.062401e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 949 CE_Lyso_120 CB_Lyso_123 1 0.000000e+00 5.984393e-06 ; 0.367072 -5.984393e-06 1.635364e-02 7.928277e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 950 CE_Lyso_120 CG_Lyso_123 1 0.000000e+00 1.593293e-05 ; 0.398283 -1.593293e-05 1.787470e-02 1.312042e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 951 CE_Lyso_120 CD_Lyso_123 1 0.000000e+00 1.561101e-06 ; 0.328185 -1.561101e-06 2.213234e-02 8.550935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 952 CE_Lyso_120 OE1_Lyso_123 1 1.632525e-04 9.472550e-08 ; 0.288803 7.033849e-02 2.306906e-02 5.959545e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 953 CE_Lyso_120 NE2_Lyso_123 1 0.000000e+00 9.987169e-06 ; 0.383078 -9.987169e-06 2.757784e-02 1.227040e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 954 - CE_Lyso_120 C_Lyso_123 1 0.000000e+00 1.119887e-05 ; 0.386751 -1.119887e-05 1.850000e-07 1.108817e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 955 + CE_Lyso_120 CA_Lyso_124 1 0.000000e+00 2.569343e-05 ; 0.414462 -2.569343e-05 0.000000e+00 2.470017e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 958 + CE_Lyso_120 CB_Lyso_124 1 0.000000e+00 1.293739e-05 ; 0.391430 -1.293739e-05 0.000000e+00 3.223130e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 959 + CE_Lyso_120 CG_Lyso_124 1 0.000000e+00 1.370152e-05 ; 0.393306 -1.370152e-05 0.000000e+00 4.974507e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 960 + CE_Lyso_120 CD_Lyso_124 1 0.000000e+00 9.407647e-06 ; 0.381174 -9.407647e-06 0.000000e+00 6.368430e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 961 + CE_Lyso_120 CE_Lyso_124 1 0.000000e+00 1.335691e-05 ; 0.392472 -1.335691e-05 0.000000e+00 8.356552e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 962 + CE_Lyso_120 NZ_Lyso_124 1 0.000000e+00 6.848256e-06 ; 0.371220 -6.848256e-06 0.000000e+00 6.362712e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 963 CE_Lyso_120 CB_Lyso_125 1 5.891203e-03 4.333217e-05 ; 0.440996 2.002339e-01 6.791698e-02 4.989700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 968 CE_Lyso_120 CG_Lyso_125 1 3.915189e-03 2.364067e-05 ; 0.426728 1.621011e-01 3.260645e-02 1.071780e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 969 CE_Lyso_120 CD_Lyso_125 1 3.504699e-03 1.335959e-05 ; 0.395237 2.298520e-01 1.580745e-01 1.896685e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 970 @@ -51322,7 +57900,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CE_Lyso_120 CZ_Lyso_125 1 2.549113e-03 5.572690e-06 ; 0.360257 2.915099e-01 4.431104e-01 1.623200e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 972 CE_Lyso_120 NH1_Lyso_125 1 1.253589e-03 1.430358e-06 ; 0.323257 2.746664e-01 4.402369e-01 2.230012e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 973 CE_Lyso_120 NH2_Lyso_125 1 1.253589e-03 1.430358e-06 ; 0.323257 2.746664e-01 4.402369e-01 2.230012e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 974 - CE_Lyso_120 O_Lyso_125 1 0.000000e+00 2.809177e-06 ; 0.344653 -2.809177e-06 4.930000e-06 1.252300e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 976 CE_Lyso_120 CA_Lyso_128 1 1.191757e-02 1.068016e-04 ; 0.455755 3.324584e-01 8.649190e-01 5.684750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1000 CE_Lyso_120 CB_Lyso_128 1 3.854029e-03 1.098175e-05 ; 0.376524 3.381415e-01 9.648688e-01 6.403500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1001 CE_Lyso_120 CG_Lyso_128 1 2.528910e-03 4.916227e-06 ; 0.353278 3.252181e-01 7.524335e-01 1.036275e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1002 @@ -51335,13 +57912,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CE_Lyso_120 CA_Lyso_129 1 4.944582e-03 1.877398e-05 ; 0.394976 3.255688e-01 7.575289e-01 7.867750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1009 CE_Lyso_120 CB_Lyso_129 1 2.281954e-03 7.784914e-06 ; 0.387994 1.672246e-01 3.598494e-02 9.912000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 928 1010 CE_Lyso_120 C_Lyso_129 1 3.556144e-03 2.237768e-05 ; 0.429674 1.412809e-01 2.184290e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 1011 - CE_Lyso_120 N_Lyso_132 1 0.000000e+00 2.888792e-06 ; 0.345456 -2.888792e-06 1.017485e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 928 1025 CE_Lyso_120 CA_Lyso_132 1 1.600402e-02 2.081712e-04 ; 0.484952 3.075939e-01 5.360225e-01 7.479250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1026 CE_Lyso_120 CB_Lyso_132 1 2.667464e-03 5.370697e-06 ; 0.355349 3.312123e-01 8.444251e-01 7.496250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 928 1027 CE_Lyso_120 CG_Lyso_132 1 2.147870e-03 3.476825e-06 ; 0.342659 3.317213e-01 8.527365e-01 1.000500e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 928 1028 CE_Lyso_120 OD1_Lyso_132 1 2.072641e-03 3.635900e-06 ; 0.347281 2.953767e-01 4.237254e-01 2.499250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 928 1029 CE_Lyso_120 ND2_Lyso_132 1 1.229839e-03 1.132208e-06 ; 0.311898 3.339721e-01 8.904817e-01 1.197800e-04 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 928 1030 - CE_Lyso_120 CG_Lyso_133 1 0.000000e+00 3.529569e-05 ; 0.425576 -3.529569e-05 5.959250e-05 4.803500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 928 1036 C_Lyso_120 CG_Lyso_121 1 0.000000e+00 3.179322e-05 ; 0.421885 -3.179322e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 934 C_Lyso_120 CD1_Lyso_121 1 0.000000e+00 1.811013e-05 ; 0.402556 -1.811013e-05 2.107826e-02 4.334415e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 935 C_Lyso_120 CD2_Lyso_121 1 0.000000e+00 1.811013e-05 ; 0.402556 -1.811013e-05 2.107826e-02 4.334415e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 936 @@ -51350,7 +57925,11 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_120 CA_Lyso_122 1 0.000000e+00 4.621666e-06 ; 0.359253 -4.621666e-06 1.000000e+00 8.096144e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 940 C_Lyso_120 CB_Lyso_122 1 0.000000e+00 1.355135e-05 ; 0.392945 -1.355135e-05 4.665216e-01 2.137457e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 941 C_Lyso_120 CG_Lyso_122 1 0.000000e+00 5.633657e-06 ; 0.365230 -5.633657e-06 2.102325e-03 1.971297e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 942 + C_Lyso_120 CD_Lyso_122 1 0.000000e+00 7.725401e-07 ; 0.309500 -7.725401e-07 0.000000e+00 6.518202e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 943 + C_Lyso_120 OE1_Lyso_122 1 0.000000e+00 8.867997e-07 ; 0.313078 -8.867997e-07 0.000000e+00 2.313647e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 944 + C_Lyso_120 NE2_Lyso_122 1 0.000000e+00 1.309424e-06 ; 0.323412 -1.309424e-06 0.000000e+00 1.190541e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 929 945 C_Lyso_120 C_Lyso_122 1 3.474084e-03 1.634274e-05 ; 0.409337 1.846272e-01 9.833501e-01 2.816981e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 946 + C_Lyso_120 O_Lyso_122 1 0.000000e+00 4.715714e-07 ; 0.297027 -4.715714e-07 0.000000e+00 2.270806e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 947 C_Lyso_120 N_Lyso_123 1 1.878942e-03 2.747321e-06 ; 0.336899 3.212606e-01 9.999973e-01 2.066490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 948 C_Lyso_120 CA_Lyso_123 1 4.431528e-03 1.681368e-05 ; 0.394928 2.920009e-01 1.000000e+00 3.628750e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 949 C_Lyso_120 CB_Lyso_123 1 4.182161e-03 1.432912e-05 ; 0.388272 3.051559e-01 9.982185e-01 2.812200e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 950 @@ -51366,16 +57945,9 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- C_Lyso_120 CB_Lyso_125 1 3.977243e-03 1.163327e-05 ; 0.378170 3.399403e-01 9.988515e-01 2.499500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 968 C_Lyso_120 CG_Lyso_125 1 7.918434e-03 4.835823e-05 ; 0.427535 3.241517e-01 7.371500e-01 2.482750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 969 C_Lyso_120 CD_Lyso_125 1 7.870317e-03 5.228862e-05 ; 0.433580 2.961538e-01 4.301088e-01 1.530750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 929 970 - C_Lyso_120 NE_Lyso_125 1 0.000000e+00 1.710294e-06 ; 0.330691 -1.710294e-06 5.994950e-04 2.499000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 971 - C_Lyso_120 CZ_Lyso_125 1 0.000000e+00 2.922455e-06 ; 0.345790 -2.922455e-06 6.375025e-04 4.992500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 972 - C_Lyso_120 NH1_Lyso_125 1 0.000000e+00 1.562727e-06 ; 0.328214 -1.562727e-06 1.137112e-03 1.231850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 973 - C_Lyso_120 NH2_Lyso_125 1 0.000000e+00 1.562727e-06 ; 0.328214 -1.562727e-06 1.137112e-03 1.231850e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 974 C_Lyso_120 C_Lyso_125 1 6.477481e-03 3.147766e-05 ; 0.411560 3.332345e-01 8.779319e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 975 C_Lyso_120 O_Lyso_125 1 3.185457e-03 8.183057e-06 ; 0.370076 3.100044e-01 5.614715e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 929 976 - C_Lyso_120 N_Lyso_126 1 0.000000e+00 1.605541e-06 ; 0.328954 -1.605541e-06 9.443700e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 977 C_Lyso_120 CA_Lyso_126 1 6.601547e-03 9.529235e-05 ; 0.493441 1.143335e-01 1.300502e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 978 - C_Lyso_120 CE3_Lyso_126 1 0.000000e+00 2.706493e-06 ; 0.343585 -2.706493e-06 1.098052e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 929 985 - C_Lyso_120 N_Lyso_129 1 0.000000e+00 1.629156e-06 ; 0.329354 -1.629156e-06 8.524125e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 929 1008 C_Lyso_120 CA_Lyso_129 1 1.415649e-02 1.560113e-04 ; 0.471737 3.211408e-01 6.956555e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 929 1009 C_Lyso_120 CB_Lyso_129 1 4.945074e-03 1.802289e-05 ; 0.392291 3.392043e-01 9.848053e-01 2.500250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 929 1010 O_Lyso_120 O_Lyso_120 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 930 930 @@ -51387,21 +57959,24 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_120 O_Lyso_121 1 0.000000e+00 2.638841e-06 ; 0.342861 -2.638841e-06 1.000000e+00 9.021052e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 938 O_Lyso_120 N_Lyso_122 1 0.000000e+00 2.940970e-06 ; 0.345972 -2.940970e-06 9.998305e-01 6.873837e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 939 O_Lyso_120 CA_Lyso_122 1 0.000000e+00 5.755850e-06 ; 0.365883 -5.755850e-06 9.982677e-01 5.386058e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 940 - O_Lyso_120 CB_Lyso_122 1 0.000000e+00 2.631534e-06 ; 0.342782 -2.631534e-06 7.310850e-04 2.300440e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 941 - O_Lyso_120 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 930 944 + O_Lyso_120 CB_Lyso_122 1 0.000000e+00 2.422502e-06 ; 0.340425 -2.422502e-06 7.310850e-04 2.300440e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 941 + O_Lyso_120 CG_Lyso_122 1 0.000000e+00 4.326511e-06 ; 0.357282 -4.326511e-06 0.000000e+00 2.299256e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 942 + O_Lyso_120 CD_Lyso_122 1 0.000000e+00 5.557315e-07 ; 0.301119 -5.557315e-07 0.000000e+00 3.158209e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 943 + O_Lyso_120 OE1_Lyso_122 1 0.000000e+00 4.174910e-06 ; 0.356222 -4.174910e-06 0.000000e+00 5.761013e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 944 + O_Lyso_120 NE2_Lyso_122 1 0.000000e+00 1.415141e-06 ; 0.325512 -1.415141e-06 0.000000e+00 2.856101e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 945 O_Lyso_120 C_Lyso_122 1 1.942614e-03 4.678531e-06 ; 0.366118 2.016525e-01 9.139911e-01 1.886851e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 946 O_Lyso_120 O_Lyso_122 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.633032e-01 7.529735e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 947 O_Lyso_120 N_Lyso_123 1 5.744124e-04 2.870168e-07 ; 0.281696 2.873957e-01 9.992199e-01 3.961897e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 948 O_Lyso_120 CA_Lyso_123 1 1.105457e-03 1.163382e-06 ; 0.318931 2.626037e-01 9.999721e-01 6.388750e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 949 O_Lyso_120 CB_Lyso_123 1 1.300464e-03 1.567757e-06 ; 0.326235 2.696857e-01 9.970563e-01 5.558575e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 950 O_Lyso_120 CG_Lyso_123 1 3.730428e-03 1.938330e-05 ; 0.416177 1.794856e-01 2.496431e-01 7.895207e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 951 + O_Lyso_120 CD_Lyso_123 1 0.000000e+00 8.900638e-07 ; 0.313174 -8.900638e-07 0.000000e+00 2.374175e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 952 O_Lyso_120 OE1_Lyso_123 1 3.002612e-03 1.616143e-05 ; 0.418630 1.394629e-01 9.476128e-02 6.473562e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 953 - O_Lyso_120 NE2_Lyso_123 1 0.000000e+00 1.124492e-06 ; 0.319335 -1.124492e-06 2.889100e-04 3.054470e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 954 + O_Lyso_120 NE2_Lyso_123 1 0.000000e+00 9.214813e-07 ; 0.314080 -9.214813e-07 2.889100e-04 3.054470e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 930 954 O_Lyso_120 C_Lyso_123 1 1.088453e-03 8.711265e-07 ; 0.304704 3.399996e-01 9.999927e-01 3.012625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 955 O_Lyso_120 O_Lyso_123 1 3.532844e-03 1.042122e-05 ; 0.378703 2.994129e-01 9.947370e-01 3.129847e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 956 O_Lyso_120 N_Lyso_124 1 5.165898e-04 1.962243e-07 ; 0.269113 3.400000e-01 1.000000e+00 9.065250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 957 O_Lyso_120 CA_Lyso_124 1 1.939642e-03 2.766332e-06 ; 0.335504 3.400000e-01 1.000000e+00 2.543700e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 930 958 - O_Lyso_120 CB_Lyso_124 1 0.000000e+00 2.059738e-06 ; 0.335854 -2.059738e-06 1.248792e-03 3.531200e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 959 O_Lyso_120 C_Lyso_124 1 1.865453e-03 2.558797e-06 ; 0.333331 3.399953e-01 9.999102e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 964 O_Lyso_120 O_Lyso_124 1 8.504138e-03 5.661531e-05 ; 0.433728 3.193498e-01 6.720897e-01 1.540300e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 965 O_Lyso_120 N_Lyso_125 1 3.324822e-04 8.128266e-08 ; 0.250057 3.399999e-01 9.999990e-01 2.501000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 966 @@ -51409,10 +57984,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- O_Lyso_120 CB_Lyso_125 1 1.272382e-03 1.190413e-06 ; 0.312738 3.399990e-01 9.999807e-01 2.497000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 968 O_Lyso_120 CG_Lyso_125 1 2.458178e-03 4.494910e-06 ; 0.349691 3.360825e-01 9.273876e-01 9.882250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 969 O_Lyso_120 CD_Lyso_125 1 3.728383e-03 1.148329e-05 ; 0.381438 3.026320e-01 4.872101e-01 1.237025e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 930 970 - O_Lyso_120 NE_Lyso_125 1 0.000000e+00 7.056616e-07 ; 0.307173 -7.056616e-07 6.641750e-05 3.555000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 971 - O_Lyso_120 CZ_Lyso_125 1 0.000000e+00 1.444523e-06 ; 0.326070 -1.444523e-06 1.088000e-05 7.200250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 972 - O_Lyso_120 NH1_Lyso_125 1 0.000000e+00 9.801419e-07 ; 0.315700 -9.801419e-07 1.575000e-06 1.284500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 973 - O_Lyso_120 NH2_Lyso_125 1 0.000000e+00 9.801419e-07 ; 0.315700 -9.801419e-07 1.575000e-06 1.284500e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 974 O_Lyso_120 C_Lyso_125 1 2.523938e-03 4.696379e-06 ; 0.350709 3.391050e-01 9.829249e-01 2.498250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 930 975 O_Lyso_120 O_Lyso_125 1 2.362329e-03 4.103614e-06 ; 0.346714 3.399806e-01 9.996266e-01 2.499750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 930 976 O_Lyso_120 N_Lyso_126 1 1.040667e-03 2.769398e-06 ; 0.372259 9.776378e-02 9.454502e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 930 977 @@ -51472,8 +58043,10 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_121 CD2_Lyso_121 1 0.000000e+00 1.037287e-05 ; 0.384289 -1.037287e-05 9.961291e-01 8.771985e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 931 936 N_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.896097e-06 ; 0.354176 -3.896097e-06 1.000000e+00 9.999348e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 940 N_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.265439e-06 ; 0.363178 -5.265439e-06 5.298968e-01 1.953765e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 941 - N_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.321365e-06 ; 0.349497 -3.321365e-06 6.044725e-04 1.182381e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 942 + N_Lyso_121 CG_Lyso_122 1 0.000000e+00 2.833287e-06 ; 0.344898 -2.833287e-06 6.044725e-04 1.182381e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 942 + N_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.545832e-06 ; 0.327917 -1.545832e-06 0.000000e+00 1.702080e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 931 945 N_Lyso_121 C_Lyso_122 1 2.431522e-03 1.221589e-05 ; 0.413848 1.209960e-01 3.620296e-01 3.528446e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 946 + N_Lyso_121 O_Lyso_122 1 0.000000e+00 2.192096e-07 ; 0.278658 -2.192096e-07 0.000000e+00 1.588291e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 931 947 N_Lyso_121 N_Lyso_123 1 3.807637e-03 1.140878e-05 ; 0.379691 3.176963e-01 8.345471e-01 1.847020e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 931 948 N_Lyso_121 CA_Lyso_123 1 1.290338e-02 1.268754e-04 ; 0.462856 3.280723e-01 7.949142e-01 1.144340e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 949 N_Lyso_121 CB_Lyso_123 1 5.056881e-03 3.987095e-05 ; 0.446131 1.603426e-01 3.152160e-02 6.515900e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 950 @@ -51482,28 +58055,33 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- N_Lyso_121 N_Lyso_125 1 2.242898e-03 8.657705e-06 ; 0.396064 1.452634e-01 2.358259e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 931 966 N_Lyso_121 CA_Lyso_125 1 1.191704e-02 1.266161e-04 ; 0.468871 2.804062e-01 3.176703e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 967 N_Lyso_121 CB_Lyso_125 1 4.677059e-03 3.494435e-05 ; 0.442148 1.564980e-01 2.927376e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 968 - N_Lyso_121 CG_Lyso_125 1 0.000000e+00 5.582965e-06 ; 0.364955 -5.582965e-06 4.838750e-05 1.213750e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 931 969 N_Lyso_121 O_Lyso_125 1 1.010028e-03 2.760178e-06 ; 0.373910 9.239947e-02 8.527255e-03 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 931 976 - N_Lyso_121 CE3_Lyso_126 1 0.000000e+00 1.681564e-06 ; 0.330225 -1.681564e-06 6.790675e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 985 N_Lyso_121 CZ3_Lyso_126 1 2.816634e-03 1.404319e-05 ; 0.413323 1.412326e-01 2.182261e-02 2.493500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 931 987 N_Lyso_121 CA_Lyso_129 1 1.085730e-02 1.027678e-04 ; 0.459927 2.867651e-01 3.590187e-01 2.502250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 931 1009 N_Lyso_121 CB_Lyso_129 1 3.514626e-03 9.126773e-06 ; 0.370743 3.383616e-01 9.689647e-01 2.499250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 931 1010 CA_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.322164e-05 ; 0.440393 -5.322164e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 941 CA_Lyso_121 CG_Lyso_122 1 0.000000e+00 2.406653e-04 ; 0.499403 -2.406653e-04 1.899719e-01 8.596623e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 942 - CA_Lyso_121 CD_Lyso_122 1 0.000000e+00 9.997584e-06 ; 0.383111 -9.997584e-06 5.588175e-04 4.288610e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 943 - CA_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.694085e-06 ; 0.343453 -2.694085e-06 9.201200e-04 7.220802e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 944 - CA_Lyso_121 NE2_Lyso_122 1 0.000000e+00 9.931321e-06 ; 0.382899 -9.931321e-06 4.995625e-04 2.406872e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 945 + CA_Lyso_121 CD_Lyso_122 1 0.000000e+00 8.107999e-06 ; 0.376481 -8.107999e-06 5.588175e-04 4.288610e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 943 + CA_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.409349e-06 ; 0.340271 -2.409349e-06 9.201200e-04 7.220802e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 944 + CA_Lyso_121 NE2_Lyso_122 1 0.000000e+00 7.819107e-06 ; 0.375344 -7.819107e-06 4.995625e-04 2.406872e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 945 CA_Lyso_121 C_Lyso_122 1 0.000000e+00 9.283172e-06 ; 0.380751 -9.283172e-06 9.999987e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 946 CA_Lyso_121 O_Lyso_122 1 0.000000e+00 6.039407e-05 ; 0.445058 -6.039407e-05 5.213396e-02 7.127128e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 947 CA_Lyso_121 N_Lyso_123 1 0.000000e+00 2.833043e-06 ; 0.344896 -2.833043e-06 9.999936e-01 4.197850e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 948 CA_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.841263e-05 ; 0.403113 -1.841263e-05 1.000000e+00 3.974752e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 949 CA_Lyso_121 CB_Lyso_123 1 8.175238e-03 1.748252e-04 ; 0.526846 9.557333e-02 6.302487e-01 1.001863e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 950 + CA_Lyso_121 CG_Lyso_123 1 0.000000e+00 2.570155e-05 ; 0.414473 -2.570155e-05 0.000000e+00 1.298752e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 951 + CA_Lyso_121 CD_Lyso_123 1 0.000000e+00 4.511173e-06 ; 0.358529 -4.511173e-06 0.000000e+00 8.812852e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 952 + CA_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.827412e-06 ; 0.360559 -4.827412e-06 0.000000e+00 4.165345e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 953 + CA_Lyso_121 NE2_Lyso_123 1 0.000000e+00 6.618481e-06 ; 0.370166 -6.618481e-06 0.000000e+00 1.600852e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 954 CA_Lyso_121 C_Lyso_123 1 9.756213e-03 1.140877e-04 ; 0.476423 2.085757e-01 9.541849e-01 1.724135e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 955 + CA_Lyso_121 O_Lyso_123 1 0.000000e+00 2.262600e-06 ; 0.338494 -2.262600e-06 0.000000e+00 2.456788e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 956 CA_Lyso_121 N_Lyso_124 1 5.355193e-03 2.108683e-05 ; 0.397380 3.400000e-01 1.000000e+00 1.180985e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 957 CA_Lyso_121 CA_Lyso_124 1 7.860284e-03 5.797692e-05 ; 0.441201 2.664166e-01 9.999827e-01 5.936853e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 958 CA_Lyso_121 CB_Lyso_124 1 1.701571e-02 3.952981e-04 ; 0.534170 1.831115e-01 1.834542e-01 5.410905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 959 CA_Lyso_121 CG_Lyso_124 1 1.479955e-02 3.342147e-04 ; 0.531655 1.638369e-01 1.379088e-01 5.894025e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 960 CA_Lyso_121 CD_Lyso_124 1 0.000000e+00 3.239667e-05 ; 0.422547 -3.239667e-05 3.643447e-03 4.107552e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 961 + CA_Lyso_121 CE_Lyso_124 1 0.000000e+00 3.799763e-05 ; 0.428200 -3.799763e-05 0.000000e+00 5.139707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 932 962 + CA_Lyso_121 NZ_Lyso_124 1 0.000000e+00 1.495692e-05 ; 0.396190 -1.495692e-05 0.000000e+00 3.757255e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 932 963 CA_Lyso_121 C_Lyso_124 1 1.574197e-02 1.861614e-04 ; 0.477315 3.327886e-01 8.704317e-01 1.953425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 964 CA_Lyso_121 N_Lyso_125 1 9.156358e-03 6.178162e-05 ; 0.434700 3.392550e-01 9.857669e-01 2.499750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 966 CA_Lyso_121 CA_Lyso_125 1 2.580336e-02 4.897341e-04 ; 0.516473 3.398850e-01 9.977894e-01 1.624100e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 967 @@ -51512,7 +58090,6 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CA_Lyso_121 O_Lyso_125 1 5.940954e-03 4.214942e-05 ; 0.438352 2.093441e-01 8.093059e-02 2.626000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 932 976 CA_Lyso_121 N_Lyso_126 1 4.119036e-03 3.484598e-05 ; 0.451398 1.217246e-01 1.499266e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 932 977 CA_Lyso_121 CA_Lyso_126 1 3.407559e-02 9.000593e-04 ; 0.545722 3.225192e-01 7.143541e-01 3.786500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 932 978 - CA_Lyso_121 CG_Lyso_126 1 0.000000e+00 1.657690e-05 ; 0.399600 -1.657690e-05 2.461700e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 980 CA_Lyso_121 CD2_Lyso_126 1 1.498079e-02 2.012798e-04 ; 0.487578 2.787462e-01 3.076834e-01 2.117500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 982 CA_Lyso_121 CE3_Lyso_126 1 5.580539e-03 2.290196e-05 ; 0.400128 3.399535e-01 9.991061e-01 5.391500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 985 CA_Lyso_121 CZ2_Lyso_126 1 1.034896e-02 1.410038e-04 ; 0.488715 1.898904e-01 5.565939e-02 3.131425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 932 986 @@ -51523,73 +58100,113 @@ NH2_Lyso_119 CB_Lyso_128 1 0.000000e+00 7.488102e-06 ; 0.373994 -7.488102e- CB_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.603206e-05 ; 0.414915 -2.603206e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 940 CB_Lyso_121 CB_Lyso_122 1 0.000000e+00 1.786758e-05 ; 0.402104 -1.786758e-05 9.759705e-01 4.859618e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 941 CB_Lyso_121 CG_Lyso_122 1 0.000000e+00 8.866479e-05 ; 0.459529 -8.866479e-05 4.542644e-02 1.404918e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 942 - CB_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.036834e-06 ; 0.361837 -5.036834e-06 8.307500e-05 6.976885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 943 - CB_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.684308e-06 ; 0.343349 -2.684308e-06 2.221500e-04 1.946307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 944 - CB_Lyso_121 NE2_Lyso_122 1 0.000000e+00 5.773465e-06 ; 0.365976 -5.773465e-06 7.202000e-05 5.863117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 945 + CB_Lyso_121 CD_Lyso_122 1 0.000000e+00 2.274511e-06 ; 0.338642 -2.274511e-06 8.307500e-05 6.976885e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 943 + CB_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.108290e-06 ; 0.336507 -2.108290e-06 2.221500e-04 1.946307e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 944 + CB_Lyso_121 NE2_Lyso_122 1 0.000000e+00 2.874242e-06 ; 0.345311 -2.874242e-06 7.202000e-05 5.863117e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 945 CB_Lyso_121 C_Lyso_122 1 0.000000e+00 8.575574e-05 ; 0.458253 -8.575574e-05 3.752361e-02 5.719447e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 946 + CB_Lyso_121 O_Lyso_122 1 0.000000e+00 1.912558e-06 ; 0.333786 -1.912558e-06 0.000000e+00 2.246158e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 947 + CB_Lyso_121 N_Lyso_123 1 0.000000e+00 3.052315e-06 ; 0.347045 -3.052315e-06 0.000000e+00 9.086429e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 933 948 + CB_Lyso_121 CA_Lyso_123 1 0.000000e+00 2.580457e-05 ; 0.414612 -2.580457e-05 0.000000e+00 1.263891e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 949 + CB_Lyso_121 CB_Lyso_123 1 0.000000e+00 1.117625e-05 ; 0.386686 -1.117625e-05 0.000000e+00 6.248008e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 950 + CB_Lyso_121 CG_Lyso_123 1 0.000000e+00 1.479618e-05 ; 0.395833 -1.479618e-05 0.000000e+00 8.855662e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 951 + CB_Lyso_121 CD_Lyso_123 1 0.000000e+00 3.608777e-06 ; 0.351922 -3.608777e-06 0.000000e+00 2.115888e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 952 + CB_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.626769e-06 ; 0.342730 -2.626769e-06 0.000000e+00 1.130695e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 953 + CB_Lyso_121 NE2_Lyso_123 1 0.000000e+00 5.937102e-06 ; 0.366830 -5.937102e-06 0.000000e+00 2.765003e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 954 + CB_Lyso_121 C_Lyso_123 1 0.000000e+00 3.464901e-06 ; 0.350731 -3.464901e-06 0.000000e+00 2.215566e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 955 + CB_Lyso_121 O_Lyso_123 1 0.000000e+00 3.518564e-06 ; 0.351181 -3.518564e-06 0.000000e+00 3.155815e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 956 + CB_Lyso_121 N_Lyso_124 1 0.000000e+00 3.919247e-06 ; 0.354351 -3.919247e-06 0.000000e+00 2.221162e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 933 957 CB_Lyso_121 CA_Lyso_124 1 1.234186e-02 2.889489e-04 ; 0.534860 1.317893e-01 1.523892e-01 1.206688e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 958 - CB_Lyso_121 CA_Lyso_125 1 0.000000e+00 4.752441e-05 ; 0.436258 -4.752441e-05 5.694500e-05 4.108950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 967 + CB_Lyso_121 CB_Lyso_124 1 0.000000e+00 9.408389e-06 ; 0.381177 -9.408389e-06 0.000000e+00 8.574095e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 959 + CB_Lyso_121 CG_Lyso_124 1 0.000000e+00 9.058926e-06 ; 0.379976 -9.058926e-06 0.000000e+00 8.774485e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 960 + CB_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.209032e-05 ; 0.389227 -1.209032e-05 0.000000e+00 7.994465e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 961 + CB_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.034594e-05 ; 0.384206 -1.034594e-05 0.000000e+00 7.580947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 933 962 + CB_Lyso_121 NZ_Lyso_124 1 0.000000e+00 7.599523e-06 ; 0.374454 -7.599523e-06 0.000000e+00 5.344875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 933 963 CB_Lyso_121 CA_Lyso_126 1 5.429098e-03 8.815663e-05 ; 0.503216 8.358732e-02 7.197247e-03 5.311250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 978 - CB_Lyso_121 CD2_Lyso_126 1 0.000000e+00 7.219475e-06 ; 0.372857 -7.219475e-06 5.772900e-04 2.897750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 982 CB_Lyso_121 CE3_Lyso_126 1 9.385571e-03 6.767530e-05 ; 0.439536 3.254103e-01 7.552210e-01 1.441400e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 985 - CB_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 7.606236e-06 ; 0.374482 -7.606236e-06 3.871650e-04 3.967425e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 986 CB_Lyso_121 CZ3_Lyso_126 1 4.889754e-03 1.765388e-05 ; 0.391675 3.385898e-01 9.732286e-01 3.341500e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 987 CB_Lyso_121 CH2_Lyso_126 1 8.825334e-03 7.442784e-05 ; 0.451164 2.616176e-01 2.212893e-01 3.231825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 988 CB_Lyso_121 CA_Lyso_129 1 1.966330e-02 4.568600e-04 ; 0.534180 2.115776e-01 8.448464e-02 2.617500e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1009 CB_Lyso_121 CB_Lyso_129 1 1.003815e-02 7.490332e-05 ; 0.442053 3.363148e-01 9.315434e-01 6.902250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 933 1010 - CB_Lyso_121 CA_Lyso_153 1 0.000000e+00 3.426075e-05 ; 0.424522 -3.426075e-05 8.711075e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1203 - CB_Lyso_121 CB_Lyso_153 1 0.000000e+00 1.192221e-05 ; 0.388773 -1.192221e-05 1.146507e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 933 1204 - CB_Lyso_121 C_Lyso_153 1 0.000000e+00 8.162118e-06 ; 0.376690 -8.162118e-06 2.180375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 933 1205 - CB_Lyso_121 O_Lyso_153 1 0.000000e+00 2.393407e-06 ; 0.340083 -2.393407e-06 4.227975e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 933 1206 - CB_Lyso_121 CA_Lyso_154 1 0.000000e+00 4.043239e-05 ; 0.430422 -4.043239e-05 2.448300e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 933 1208 CG_Lyso_121 O_Lyso_121 1 0.000000e+00 3.208712e-05 ; 0.422209 -3.208712e-05 9.999667e-01 9.994597e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 938 CG_Lyso_121 N_Lyso_122 1 0.000000e+00 9.236128e-05 ; 0.461095 -9.236128e-05 9.999752e-01 9.999885e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 939 CG_Lyso_121 CA_Lyso_122 1 0.000000e+00 3.809815e-04 ; 0.518890 -3.809815e-04 9.991002e-01 9.930150e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 940 CG_Lyso_121 CB_Lyso_122 1 0.000000e+00 2.407548e-05 ; 0.412222 -2.407548e-05 3.041502e-03 1.944155e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 941 - CG_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.350265e-05 ; 0.423731 -3.350265e-05 7.950375e-04 8.197845e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 942 - CG_Lyso_121 CD_Lyso_122 1 0.000000e+00 7.551386e-06 ; 0.374256 -7.551386e-06 4.999500e-04 7.538582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 943 - CG_Lyso_121 OE1_Lyso_122 1 0.000000e+00 5.248835e-06 ; 0.363082 -5.248835e-06 4.990475e-04 2.801915e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 944 + CG_Lyso_121 CG_Lyso_122 1 0.000000e+00 3.061122e-05 ; 0.420556 -3.061122e-05 7.950375e-04 8.197845e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 942 + CG_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.439736e-06 ; 0.364165 -5.439736e-06 4.999500e-04 7.538582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 943 + CG_Lyso_121 OE1_Lyso_122 1 0.000000e+00 4.575698e-06 ; 0.358953 -4.575698e-06 4.990475e-04 2.801915e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 944 + CG_Lyso_121 NE2_Lyso_122 1 0.000000e+00 7.988287e-06 ; 0.376014 -7.988287e-06 0.000000e+00 5.645763e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 945 + CG_Lyso_121 C_Lyso_122 1 0.000000e+00 1.321366e-05 ; 0.392120 -1.321366e-05 0.000000e+00 2.365964e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 946 + CG_Lyso_121 O_Lyso_122 1 0.000000e+00 6.152386e-06 ; 0.367920 -6.152386e-06 0.000000e+00 1.639083e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 947 + CG_Lyso_121 N_Lyso_123 1 0.000000e+00 6.260797e-06 ; 0.368456 -6.260797e-06 0.000000e+00 6.391767e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 948 + CG_Lyso_121 CA_Lyso_123 1 0.000000e+00 5.613122e-05 ; 0.442351 -5.613122e-05 0.000000e+00 1.380677e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 949 + CG_Lyso_121 CB_Lyso_123 1 0.000000e+00 2.716627e-05 ; 0.416392 -2.716627e-05 0.000000e+00 7.157809e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 950 + CG_Lyso_121 CG_Lyso_123 1 0.000000e+00 2.997977e-05 ; 0.419826 -2.997977e-05 0.000000e+00 8.730415e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 951 + CG_Lyso_121 CD_Lyso_123 1 0.000000e+00 7.964061e-06 ; 0.375919 -7.964061e-06 0.000000e+00 2.826015e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 952 + CG_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.087697e-06 ; 0.355596 -4.087697e-06 0.000000e+00 1.646161e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 953 + CG_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.130487e-05 ; 0.387055 -1.130487e-05 0.000000e+00 3.476469e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 954 + CG_Lyso_121 C_Lyso_123 1 0.000000e+00 7.360067e-06 ; 0.373457 -7.360067e-06 0.000000e+00 1.704558e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 955 + CG_Lyso_121 O_Lyso_123 1 0.000000e+00 5.619941e-06 ; 0.365155 -5.619941e-06 0.000000e+00 2.723832e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 956 + CG_Lyso_121 N_Lyso_124 1 0.000000e+00 8.150233e-06 ; 0.376644 -8.150233e-06 0.000000e+00 2.368102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 957 CG_Lyso_121 CA_Lyso_124 1 0.000000e+00 2.093780e-04 ; 0.493641 -2.093780e-04 1.525450e-02 1.513650e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 958 - CG_Lyso_121 N_Lyso_125 1 0.000000e+00 1.014831e-05 ; 0.383589 -1.014831e-05 1.560925e-04 1.384550e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 966 - CG_Lyso_121 N_Lyso_126 1 0.000000e+00 7.652173e-06 ; 0.374670 -7.652173e-06 1.347970e-03 4.326000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 977 + CG_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.879398e-05 ; 0.403802 -1.879398e-05 0.000000e+00 1.094483e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 959 + CG_Lyso_121 CG_Lyso_124 1 0.000000e+00 1.739752e-05 ; 0.401212 -1.739752e-05 0.000000e+00 1.278544e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 960 + CG_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.933089e-05 ; 0.404751 -1.933089e-05 0.000000e+00 1.301246e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 961 + CG_Lyso_121 CE_Lyso_124 1 0.000000e+00 2.131290e-05 ; 0.408056 -2.131290e-05 0.000000e+00 1.448312e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 962 + CG_Lyso_121 NZ_Lyso_124 1 0.000000e+00 9.592755e-06 ; 0.381794 -9.592755e-06 0.000000e+00 1.002647e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 934 963 + CG_Lyso_121 O_Lyso_124 1 0.000000e+00 4.170602e-06 ; 0.356191 -4.170602e-06 0.000000e+00 1.480242e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 965 + CG_Lyso_121 CG_Lyso_125 1 0.000000e+00 3.535557e-05 ; 0.425636 -3.535557e-05 0.000000e+00 2.985168e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 969 + CG_Lyso_121 CD_Lyso_125 1 0.000000e+00 3.699830e-05 ; 0.427250 -3.699830e-05 0.000000e+00 4.184905e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 970 + CG_Lyso_121 CZ_Lyso_125 1 0.000000e+00 1.420813e-05 ; 0.394498 -1.420813e-05 0.000000e+00 2.572445e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 972 + CG_Lyso_121 NH1_Lyso_125 1 0.000000e+00 8.115716e-06 ; 0.376511 -8.115716e-06 0.000000e+00 2.298547e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 973 + CG_Lyso_121 NH2_Lyso_125 1 0.000000e+00 8.115716e-06 ; 0.376511 -8.115716e-06 0.000000e+00 2.298547e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 974 CG_Lyso_121 CA_Lyso_126 1 3.085740e-02 7.927368e-04 ; 0.543202 3.002822e-01 4.656711e-01 2.428825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 978 CG_Lyso_121 CB_Lyso_126 1 4.306655e-03 5.478396e-05 ; 0.483154 8.463826e-02 7.344277e-03 4.269750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 979 - CG_Lyso_121 CG_Lyso_126 1 0.000000e+00 2.459405e-05 ; 0.412955 -2.459405e-05 4.425000e-06 7.502250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 980 CG_Lyso_121 CD2_Lyso_126 1 4.663324e-03 6.666728e-05 ; 0.492647 8.154897e-02 6.920412e-03 1.961425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 982 CG_Lyso_121 CE3_Lyso_126 1 9.769483e-03 7.032452e-05 ; 0.439413 3.392942e-01 9.865097e-01 4.225825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 985 CG_Lyso_121 CZ3_Lyso_126 1 7.031064e-03 3.641298e-05 ; 0.415948 3.394110e-01 9.887308e-01 8.672125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 987 CG_Lyso_121 CH2_Lyso_126 1 1.035110e-02 1.267964e-04 ; 0.480124 2.112544e-01 8.396073e-02 1.047997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 988 - CG_Lyso_121 C_Lyso_126 1 0.000000e+00 1.570319e-05 ; 0.397801 -1.570319e-05 3.814525e-04 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 989 - CG_Lyso_121 O_Lyso_126 1 0.000000e+00 8.764439e-06 ; 0.378931 -8.764439e-06 1.010000e-06 9.292750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 990 CG_Lyso_121 CA_Lyso_129 1 1.734890e-02 2.222192e-04 ; 0.483710 3.386117e-01 9.736398e-01 1.449775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1009 CG_Lyso_121 CB_Lyso_129 1 2.581868e-03 4.901641e-06 ; 0.351885 3.399904e-01 9.998150e-01 1.608950e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1010 CG_Lyso_121 C_Lyso_129 1 9.178192e-03 1.364835e-04 ; 0.495892 1.543030e-01 2.806307e-02 2.250000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 1011 - CG_Lyso_121 CA_Lyso_130 1 0.000000e+00 7.802066e-05 ; 0.454657 -7.802066e-05 4.153025e-04 4.659750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1014 - CG_Lyso_121 CB_Lyso_133 1 0.000000e+00 6.368302e-05 ; 0.447029 -6.368302e-05 2.052500e-06 9.655000e-06 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1035 CG_Lyso_121 CG_Lyso_133 1 3.008062e-02 7.888656e-04 ; 0.545071 2.867546e-01 3.589468e-01 4.998250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1036 CG_Lyso_121 CD1_Lyso_133 1 1.500336e-02 1.793408e-04 ; 0.478169 3.137891e-01 6.038878e-01 7.654750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1037 CG_Lyso_121 CD2_Lyso_133 1 1.500336e-02 1.793408e-04 ; 0.478169 3.137891e-01 6.038878e-01 7.654750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1038 - CG_Lyso_121 CA_Lyso_150 1 0.000000e+00 7.616260e-05 ; 0.453745 -7.616260e-05 4.999175e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1181 - CG_Lyso_121 CB_Lyso_150 1 0.000000e+00 7.616125e-05 ; 0.453744 -7.616125e-05 4.999850e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1182 - CG_Lyso_121 CG1_Lyso_150 1 0.000000e+00 3.695910e-05 ; 0.427212 -3.695910e-05 5.001200e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1183 - CG_Lyso_121 CG2_Lyso_150 1 0.000000e+00 2.757758e-05 ; 0.416914 -2.757758e-05 5.000700e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1184 - CG_Lyso_121 CD_Lyso_150 1 0.000000e+00 2.928324e-05 ; 0.419004 -2.928324e-05 3.125125e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1185 CG_Lyso_121 CA_Lyso_153 1 2.917615e-02 7.568769e-04 ; 0.544084 2.811711e-01 3.223805e-01 1.546000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1203 CG_Lyso_121 CB_Lyso_153 1 1.556726e-02 1.899927e-04 ; 0.479830 3.188803e-01 6.660449e-01 3.580000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 934 1204 CG_Lyso_121 C_Lyso_153 1 5.665479e-03 5.958911e-05 ; 0.468082 1.346624e-01 1.923090e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 934 1205 CG_Lyso_121 O_Lyso_153 1 2.456219e-03 1.140116e-05 ; 0.408426 1.322894e-01 1.837249e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 934 1206 - CG_Lyso_121 N_Lyso_154 1 0.000000e+00 8.457985e-06 ; 0.377809 -8.457985e-06 6.720800e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 934 1207 CG_Lyso_121 CA_Lyso_154 1 7.349818e-03 1.697797e-04 ; 0.533664 7.954399e-02 6.658500e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 934 1208 - CG_Lyso_121 CB_Lyso_154 1 0.000000e+00 4.312933e-05 ; 0.432744 -4.312933e-05 1.406025e-04 2.500000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 934 1209 CD1_Lyso_121 C_Lyso_121 1 0.000000e+00 1.893455e-05 ; 0.404053 -1.893455e-05 9.998945e-01 9.982998e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 937 CD1_Lyso_121 O_Lyso_121 1 0.000000e+00 3.361556e-06 ; 0.349847 -3.361556e-06 1.098895e-02 1.623567e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 938 CD1_Lyso_121 N_Lyso_122 1 0.000000e+00 3.978488e-06 ; 0.354794 -3.978488e-06 3.633125e-03 5.395310e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 939 -CD1_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.427984e-05 ; 0.412513 -2.427984e-05 1.534137e-03 2.631907e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 940 +CD1_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.268983e-05 ; 0.410191 -2.268983e-05 4.585375e-04 2.870999e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 940 +CD1_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.774234e-06 ; 0.365980 -5.774234e-06 0.000000e+00 1.727061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 941 +CD1_Lyso_121 CG_Lyso_122 1 0.000000e+00 7.715639e-06 ; 0.374928 -7.715639e-06 0.000000e+00 2.442407e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 942 +CD1_Lyso_121 NE2_Lyso_122 1 0.000000e+00 4.828015e-06 ; 0.360563 -4.828015e-06 0.000000e+00 1.664342e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 945 +CD1_Lyso_121 C_Lyso_122 1 0.000000e+00 3.323896e-06 ; 0.349519 -3.323896e-06 0.000000e+00 2.538386e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 946 +CD1_Lyso_121 O_Lyso_122 1 0.000000e+00 2.089023e-06 ; 0.336250 -2.089023e-06 0.000000e+00 5.981491e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 947 +CD1_Lyso_121 N_Lyso_123 1 0.000000e+00 1.402326e-06 ; 0.325265 -1.402326e-06 0.000000e+00 1.058471e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 948 +CD1_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.447715e-05 ; 0.395115 -1.447715e-05 0.000000e+00 2.928282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 949 +CD1_Lyso_121 CB_Lyso_123 1 0.000000e+00 7.853776e-06 ; 0.375483 -7.853776e-06 0.000000e+00 2.245638e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 950 +CD1_Lyso_121 CG_Lyso_123 1 0.000000e+00 9.503204e-06 ; 0.381495 -9.503204e-06 0.000000e+00 2.982359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 951 +CD1_Lyso_121 CD_Lyso_123 1 0.000000e+00 2.518970e-06 ; 0.341535 -2.518970e-06 0.000000e+00 1.367315e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 952 +CD1_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.603478e-06 ; 0.342475 -2.603478e-06 0.000000e+00 1.046378e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 953 +CD1_Lyso_121 NE2_Lyso_123 1 0.000000e+00 4.941584e-06 ; 0.361262 -4.941584e-06 0.000000e+00 2.081849e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 954 +CD1_Lyso_121 C_Lyso_123 1 0.000000e+00 1.904184e-06 ; 0.333664 -1.904184e-06 0.000000e+00 7.475912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 955 +CD1_Lyso_121 O_Lyso_123 1 0.000000e+00 2.210226e-06 ; 0.337834 -2.210226e-06 0.000000e+00 1.352027e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 956 CD1_Lyso_121 CA_Lyso_124 1 0.000000e+00 9.349835e-06 ; 0.380978 -9.349835e-06 2.603550e-03 9.246792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 958 -CD1_Lyso_121 C_Lyso_124 1 0.000000e+00 5.028099e-06 ; 0.361785 -5.028099e-06 9.485825e-04 8.622775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 964 -CD1_Lyso_121 N_Lyso_125 1 0.000000e+00 2.895303e-06 ; 0.345521 -2.895303e-06 1.001807e-03 2.759375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 966 +CD1_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.013679e-05 ; 0.383553 -1.013679e-05 0.000000e+00 7.427040e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 959 +CD1_Lyso_121 CG_Lyso_124 1 0.000000e+00 8.308387e-06 ; 0.377248 -8.308387e-06 0.000000e+00 8.218897e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 960 +CD1_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.203430e-05 ; 0.389077 -1.203430e-05 0.000000e+00 9.169200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 961 +CD1_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.140041e-05 ; 0.387326 -1.140041e-05 0.000000e+00 1.098160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 962 +CD1_Lyso_121 NZ_Lyso_124 1 0.000000e+00 6.198734e-06 ; 0.368150 -6.198734e-06 0.000000e+00 8.656427e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 935 963 CD1_Lyso_121 CA_Lyso_125 1 7.409835e-03 1.145378e-04 ; 0.499103 1.198418e-01 1.445919e-02 1.303837e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 967 -CD1_Lyso_121 CB_Lyso_125 1 0.000000e+00 1.442912e-05 ; 0.395006 -1.442912e-05 2.771275e-04 1.446320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 968 +CD1_Lyso_121 CG_Lyso_125 1 0.000000e+00 1.279550e-05 ; 0.391070 -1.279550e-05 0.000000e+00 2.973587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 969 +CD1_Lyso_121 CD_Lyso_125 1 0.000000e+00 1.332778e-05 ; 0.392401 -1.332778e-05 0.000000e+00 4.023157e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 970 +CD1_Lyso_121 NE_Lyso_125 1 0.000000e+00 2.844913e-06 ; 0.345016 -2.844913e-06 0.000000e+00 1.837707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 971 +CD1_Lyso_121 CZ_Lyso_125 1 0.000000e+00 5.293626e-06 ; 0.363340 -5.293626e-06 0.000000e+00 3.160970e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 972 +CD1_Lyso_121 NH1_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 973 +CD1_Lyso_121 NH2_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 974 CD1_Lyso_121 C_Lyso_125 1 4.422489e-03 2.937043e-05 ; 0.433551 1.664804e-01 3.547330e-02 7.165000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 975 CD1_Lyso_121 O_Lyso_125 1 1.882486e-03 7.140995e-06 ; 0.394916 1.240637e-01 1.568289e-02 1.135850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 976 CD1_Lyso_121 N_Lyso_126 1 3.026142e-03 1.577581e-05 ; 0.416406 1.451199e-01 2.351758e-02 5.577750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 977 @@ -51597,9 +58214,7 @@ CD1_Lyso_121 CA_Lyso_126 1 8.642235e-03 5.614282e-05 ; 0.431961 3.325814e- CD1_Lyso_121 CB_Lyso_126 1 5.094385e-03 2.460953e-05 ; 0.411152 2.636454e-01 2.300949e-01 4.442575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 979 CD1_Lyso_121 CG_Lyso_126 1 3.556135e-03 2.688935e-05 ; 0.443031 1.175753e-01 1.384213e-02 2.056675e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 980 CD1_Lyso_121 CD2_Lyso_126 1 8.853099e-03 6.321578e-05 ; 0.438822 3.099597e-01 5.609884e-01 2.769400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 982 -CD1_Lyso_121 CE2_Lyso_126 1 0.000000e+00 7.161333e-06 ; 0.372606 -7.161333e-06 4.949500e-05 4.459075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 984 CD1_Lyso_121 CE3_Lyso_126 1 1.696401e-03 2.123537e-06 ; 0.328288 3.387951e-01 9.770814e-01 5.495225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 985 -CD1_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 6.704627e-06 ; 0.370565 -6.704627e-06 9.314000e-05 1.212522e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 986 CD1_Lyso_121 CZ3_Lyso_126 1 1.793963e-03 2.373349e-06 ; 0.331328 3.390044e-01 9.810250e-01 9.848150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 987 CD1_Lyso_121 CH2_Lyso_126 1 1.890539e-03 1.064958e-05 ; 0.421817 8.390325e-02 7.241135e-03 1.058855e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 988 CD1_Lyso_121 C_Lyso_126 1 3.879861e-03 2.807515e-05 ; 0.439796 1.340449e-01 1.900372e-02 1.605000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 989 @@ -51607,34 +58222,46 @@ CD1_Lyso_121 O_Lyso_126 1 1.604952e-03 6.197795e-06 ; 0.396092 1.039028e- CD1_Lyso_121 CA_Lyso_129 1 1.358149e-02 1.383276e-04 ; 0.465579 3.333695e-01 8.802160e-01 1.224450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1009 CD1_Lyso_121 CB_Lyso_129 1 1.550734e-03 1.774824e-06 ; 0.323422 3.387345e-01 9.759428e-01 1.055725e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1010 CD1_Lyso_121 C_Lyso_129 1 3.552861e-03 3.238613e-05 ; 0.457050 9.744001e-02 9.395782e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1011 -CD1_Lyso_121 N_Lyso_130 1 0.000000e+00 4.051014e-06 ; 0.355329 -4.051014e-06 6.362000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 1013 -CD1_Lyso_121 CA_Lyso_130 1 0.000000e+00 2.666725e-05 ; 0.415749 -2.666725e-05 6.426800e-04 1.819000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1014 -CD1_Lyso_121 CB_Lyso_133 1 0.000000e+00 1.388366e-05 ; 0.393739 -1.388366e-05 3.763425e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 1035 CD1_Lyso_121 CG_Lyso_133 1 1.576632e-02 2.211722e-04 ; 0.491096 2.809767e-01 3.211765e-01 5.777250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1036 CD1_Lyso_121 CD1_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1037 CD1_Lyso_121 CD2_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1038 -CD1_Lyso_121 CA_Lyso_150 1 0.000000e+00 2.757779e-05 ; 0.416914 -2.757779e-05 5.000400e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1181 -CD1_Lyso_121 CB_Lyso_150 1 0.000000e+00 2.757716e-05 ; 0.416913 -2.757716e-05 5.001275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1182 -CD1_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.338375e-05 ; 0.392538 -1.338375e-05 4.999050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 935 1183 -CD1_Lyso_121 CG2_Lyso_150 1 0.000000e+00 9.986257e-06 ; 0.383075 -9.986257e-06 4.999400e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1184 -CD1_Lyso_121 CD_Lyso_150 1 0.000000e+00 9.408497e-06 ; 0.381177 -9.408497e-06 7.760750e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1185 CD1_Lyso_121 CA_Lyso_153 1 1.288675e-02 1.252817e-04 ; 0.461981 3.313901e-01 8.473202e-01 5.002750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1203 CD1_Lyso_121 CB_Lyso_153 1 4.631827e-03 1.594971e-05 ; 0.388598 3.362730e-01 9.307940e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 935 1204 CD1_Lyso_121 C_Lyso_153 1 2.014519e-03 8.580462e-06 ; 0.402615 1.182420e-01 1.402087e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1205 CD1_Lyso_121 O_Lyso_153 1 1.693427e-03 2.521472e-06 ; 0.337921 2.843275e-01 3.425677e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 1206 CD1_Lyso_121 N_Lyso_154 1 1.711405e-03 7.711218e-06 ; 0.406408 9.495599e-02 8.957237e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 935 1207 CD1_Lyso_121 CA_Lyso_154 1 6.502259e-03 5.765955e-05 ; 0.454954 1.833147e-01 4.904393e-02 6.755000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 935 1208 -CD1_Lyso_121 C_Lyso_154 1 0.000000e+00 5.440875e-06 ; 0.364171 -5.440875e-06 5.356875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 935 1216 -CD1_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e-06 1.515000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 935 1217 CD2_Lyso_121 C_Lyso_121 1 0.000000e+00 1.893455e-05 ; 0.404053 -1.893455e-05 9.998945e-01 9.982998e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 937 CD2_Lyso_121 O_Lyso_121 1 0.000000e+00 3.361556e-06 ; 0.349847 -3.361556e-06 1.098895e-02 1.623567e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 938 CD2_Lyso_121 N_Lyso_122 1 0.000000e+00 3.978488e-06 ; 0.354794 -3.978488e-06 3.633125e-03 5.395310e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 939 -CD2_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.427984e-05 ; 0.412513 -2.427984e-05 1.534137e-03 2.631907e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 940 +CD2_Lyso_121 CA_Lyso_122 1 0.000000e+00 2.268983e-05 ; 0.410191 -2.268983e-05 4.585375e-04 2.870999e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 940 +CD2_Lyso_121 CB_Lyso_122 1 0.000000e+00 5.774234e-06 ; 0.365980 -5.774234e-06 0.000000e+00 1.727061e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 941 +CD2_Lyso_121 CG_Lyso_122 1 0.000000e+00 7.715639e-06 ; 0.374928 -7.715639e-06 0.000000e+00 2.442407e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 942 +CD2_Lyso_121 NE2_Lyso_122 1 0.000000e+00 4.828015e-06 ; 0.360563 -4.828015e-06 0.000000e+00 1.664342e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 945 +CD2_Lyso_121 C_Lyso_122 1 0.000000e+00 3.323896e-06 ; 0.349519 -3.323896e-06 0.000000e+00 2.538386e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 946 +CD2_Lyso_121 O_Lyso_122 1 0.000000e+00 2.089023e-06 ; 0.336250 -2.089023e-06 0.000000e+00 5.981491e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 947 +CD2_Lyso_121 N_Lyso_123 1 0.000000e+00 1.402326e-06 ; 0.325265 -1.402326e-06 0.000000e+00 1.058471e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 948 +CD2_Lyso_121 CA_Lyso_123 1 0.000000e+00 1.447715e-05 ; 0.395115 -1.447715e-05 0.000000e+00 2.928282e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 949 +CD2_Lyso_121 CB_Lyso_123 1 0.000000e+00 7.853776e-06 ; 0.375483 -7.853776e-06 0.000000e+00 2.245638e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 950 +CD2_Lyso_121 CG_Lyso_123 1 0.000000e+00 9.503204e-06 ; 0.381495 -9.503204e-06 0.000000e+00 2.982359e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 951 +CD2_Lyso_121 CD_Lyso_123 1 0.000000e+00 2.518970e-06 ; 0.341535 -2.518970e-06 0.000000e+00 1.367315e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 952 +CD2_Lyso_121 OE1_Lyso_123 1 0.000000e+00 2.603478e-06 ; 0.342475 -2.603478e-06 0.000000e+00 1.046378e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 953 +CD2_Lyso_121 NE2_Lyso_123 1 0.000000e+00 4.941584e-06 ; 0.361262 -4.941584e-06 0.000000e+00 2.081849e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 954 +CD2_Lyso_121 C_Lyso_123 1 0.000000e+00 1.904184e-06 ; 0.333664 -1.904184e-06 0.000000e+00 7.475912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 955 +CD2_Lyso_121 O_Lyso_123 1 0.000000e+00 2.210226e-06 ; 0.337834 -2.210226e-06 0.000000e+00 1.352027e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 956 CD2_Lyso_121 CA_Lyso_124 1 0.000000e+00 9.349835e-06 ; 0.380978 -9.349835e-06 2.603550e-03 9.246792e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 958 -CD2_Lyso_121 C_Lyso_124 1 0.000000e+00 5.028099e-06 ; 0.361785 -5.028099e-06 9.485825e-04 8.622775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 964 -CD2_Lyso_121 N_Lyso_125 1 0.000000e+00 2.895303e-06 ; 0.345521 -2.895303e-06 1.001807e-03 2.759375e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 966 +CD2_Lyso_121 CB_Lyso_124 1 0.000000e+00 1.013679e-05 ; 0.383553 -1.013679e-05 0.000000e+00 7.427040e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 959 +CD2_Lyso_121 CG_Lyso_124 1 0.000000e+00 8.308387e-06 ; 0.377248 -8.308387e-06 0.000000e+00 8.218897e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 960 +CD2_Lyso_121 CD_Lyso_124 1 0.000000e+00 1.203430e-05 ; 0.389077 -1.203430e-05 0.000000e+00 9.169200e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 961 +CD2_Lyso_121 CE_Lyso_124 1 0.000000e+00 1.140041e-05 ; 0.387326 -1.140041e-05 0.000000e+00 1.098160e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 962 +CD2_Lyso_121 NZ_Lyso_124 1 0.000000e+00 6.198734e-06 ; 0.368150 -6.198734e-06 0.000000e+00 8.656427e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 936 963 CD2_Lyso_121 CA_Lyso_125 1 7.409835e-03 1.145378e-04 ; 0.499103 1.198418e-01 1.445919e-02 1.303837e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 967 -CD2_Lyso_121 CB_Lyso_125 1 0.000000e+00 1.442912e-05 ; 0.395006 -1.442912e-05 2.771275e-04 1.446320e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 968 +CD2_Lyso_121 CG_Lyso_125 1 0.000000e+00 1.279550e-05 ; 0.391070 -1.279550e-05 0.000000e+00 2.973587e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 969 +CD2_Lyso_121 CD_Lyso_125 1 0.000000e+00 1.332778e-05 ; 0.392401 -1.332778e-05 0.000000e+00 4.023157e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 970 +CD2_Lyso_121 NE_Lyso_125 1 0.000000e+00 2.844913e-06 ; 0.345016 -2.844913e-06 0.000000e+00 1.837707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 971 +CD2_Lyso_121 CZ_Lyso_125 1 0.000000e+00 5.293626e-06 ; 0.363340 -5.293626e-06 0.000000e+00 3.160970e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 972 +CD2_Lyso_121 NH1_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 973 +CD2_Lyso_121 NH2_Lyso_125 1 0.000000e+00 3.030512e-06 ; 0.346838 -3.030512e-06 0.000000e+00 2.861127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 974 CD2_Lyso_121 C_Lyso_125 1 4.422489e-03 2.937043e-05 ; 0.433551 1.664804e-01 3.547330e-02 7.165000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 975 CD2_Lyso_121 O_Lyso_125 1 1.882486e-03 7.140995e-06 ; 0.394916 1.240637e-01 1.568289e-02 1.135850e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 976 CD2_Lyso_121 N_Lyso_126 1 3.026142e-03 1.577581e-05 ; 0.416406 1.451199e-01 2.351758e-02 5.577750e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 977 @@ -51642,9 +58269,7 @@ CD2_Lyso_121 CA_Lyso_126 1 8.642235e-03 5.614282e-05 ; 0.431961 3.325814e- CD2_Lyso_121 CB_Lyso_126 1 5.094385e-03 2.460953e-05 ; 0.411152 2.636454e-01 2.300949e-01 4.442575e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 979 CD2_Lyso_121 CG_Lyso_126 1 3.556135e-03 2.688935e-05 ; 0.443031 1.175753e-01 1.384213e-02 2.056675e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 980 CD2_Lyso_121 CD2_Lyso_126 1 8.853099e-03 6.321578e-05 ; 0.438822 3.099597e-01 5.609884e-01 2.769400e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 982 -CD2_Lyso_121 CE2_Lyso_126 1 0.000000e+00 7.161333e-06 ; 0.372606 -7.161333e-06 4.949500e-05 4.459075e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 984 CD2_Lyso_121 CE3_Lyso_126 1 1.696401e-03 2.123537e-06 ; 0.328288 3.387951e-01 9.770814e-01 5.495225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 985 -CD2_Lyso_121 CZ2_Lyso_126 1 0.000000e+00 6.704627e-06 ; 0.370565 -6.704627e-06 9.314000e-05 1.212522e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 986 CD2_Lyso_121 CZ3_Lyso_126 1 1.793963e-03 2.373349e-06 ; 0.331328 3.390044e-01 9.810250e-01 9.848150e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 987 CD2_Lyso_121 CH2_Lyso_126 1 1.890539e-03 1.064958e-05 ; 0.421817 8.390325e-02 7.241135e-03 1.058855e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 988 CD2_Lyso_121 C_Lyso_126 1 3.879861e-03 2.807515e-05 ; 0.439796 1.340449e-01 1.900372e-02 1.605000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 989 @@ -51652,59 +58277,56 @@ CD2_Lyso_121 O_Lyso_126 1 1.604952e-03 6.197795e-06 ; 0.396092 1.039028e- CD2_Lyso_121 CA_Lyso_129 1 1.358149e-02 1.383276e-04 ; 0.465579 3.333695e-01 8.802160e-01 1.224450e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1009 CD2_Lyso_121 CB_Lyso_129 1 1.550734e-03 1.774824e-06 ; 0.323422 3.387345e-01 9.759428e-01 1.055725e-04 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1010 CD2_Lyso_121 C_Lyso_129 1 3.552861e-03 3.238613e-05 ; 0.457050 9.744001e-02 9.395782e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1011 -CD2_Lyso_121 N_Lyso_130 1 0.000000e+00 4.051014e-06 ; 0.355329 -4.051014e-06 6.362000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 1013 -CD2_Lyso_121 CA_Lyso_130 1 0.000000e+00 2.666725e-05 ; 0.415749 -2.666725e-05 6.426800e-04 1.819000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1014 -CD2_Lyso_121 CB_Lyso_133 1 0.000000e+00 1.388366e-05 ; 0.393739 -1.388366e-05 3.763425e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 1035 CD2_Lyso_121 CG_Lyso_133 1 1.576632e-02 2.211722e-04 ; 0.491096 2.809767e-01 3.211765e-01 5.777250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1036 CD2_Lyso_121 CD1_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1037 -CD2_Lyso_121 CD2_Lyso_133 1 6.172390e-03 4.944627e-05 ; 0.447315 1.926252e-01 5.866690e-02 7.486000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1038 -CD2_Lyso_121 CA_Lyso_150 1 0.000000e+00 2.757779e-05 ; 0.416914 -2.757779e-05 5.000400e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1181 -CD2_Lyso_121 CB_Lyso_150 1 0.000000e+00 2.757716e-05 ; 0.416913 -2.757716e-05 5.001275e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1182 -CD2_Lyso_121 CG1_Lyso_150 1 0.000000e+00 1.338375e-05 ; 0.392538 -1.338375e-05 4.999050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 936 1183 -CD2_Lyso_121 CG2_Lyso_150 1 0.000000e+00 9.986257e-06 ; 0.383075 -9.986257e-06 4.999400e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1184 -CD2_Lyso_121 CD_Lyso_150 1 0.000000e+00 9.408497e-06 ; 0.381177 -9.408497e-06 7.760750e-04 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1185 +CD2_Lyso_121 CD2_Lyso_133 1 6.870834e-03 3.739899e-05 ; 0.419413 3.155725e-01 6.249710e-01 4.999750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1038 CD2_Lyso_121 CA_Lyso_153 1 1.288675e-02 1.252817e-04 ; 0.461981 3.313901e-01 8.473202e-01 5.002750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1203 CD2_Lyso_121 CB_Lyso_153 1 4.631827e-03 1.594971e-05 ; 0.388598 3.362730e-01 9.307940e-01 4.998750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 936 1204 CD2_Lyso_121 C_Lyso_153 1 2.014519e-03 8.580462e-06 ; 0.402615 1.182420e-01 1.402087e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1205 CD2_Lyso_121 O_Lyso_153 1 1.693427e-03 2.521472e-06 ; 0.337921 2.843275e-01 3.425677e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 1206 CD2_Lyso_121 N_Lyso_154 1 1.711405e-03 7.711218e-06 ; 0.406408 9.495599e-02 8.957237e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 936 1207 CD2_Lyso_121 CA_Lyso_154 1 6.502259e-03 5.765955e-05 ; 0.454954 1.833147e-01 4.904393e-02 6.755000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 936 1208 -CD2_Lyso_121 C_Lyso_154 1 0.000000e+00 5.440875e-06 ; 0.364171 -5.440875e-06 5.356875e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 936 1216 -CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e-06 1.515000e-06 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 936 1217 C_Lyso_121 CG_Lyso_122 1 0.000000e+00 1.026193e-04 ; 0.465160 -1.026193e-04 9.997976e-01 9.995957e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 942 C_Lyso_121 CD_Lyso_122 1 0.000000e+00 2.140585e-05 ; 0.408204 -2.140585e-05 6.005220e-03 1.083780e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 943 C_Lyso_121 OE1_Lyso_122 1 0.000000e+00 2.814456e-06 ; 0.344707 -2.814456e-06 1.528755e-02 1.350203e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 944 - C_Lyso_121 NE2_Lyso_122 1 0.000000e+00 2.240361e-06 ; 0.338215 -2.240361e-06 7.833050e-04 3.320991e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 945 + C_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.998394e-06 ; 0.335009 -1.998394e-06 7.833050e-04 3.320991e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 945 C_Lyso_121 O_Lyso_122 1 0.000000e+00 5.430851e-06 ; 0.364115 -5.430851e-06 9.997319e-01 9.111821e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 947 C_Lyso_121 N_Lyso_123 1 0.000000e+00 6.612650e-07 ; 0.305514 -6.612650e-07 9.999827e-01 9.337849e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 948 C_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.350666e-06 ; 0.349753 -3.350666e-06 9.999684e-01 7.268901e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 949 C_Lyso_121 CB_Lyso_123 1 0.000000e+00 1.383371e-05 ; 0.393621 -1.383371e-05 4.023595e-01 1.748217e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 950 + C_Lyso_121 CG_Lyso_123 1 0.000000e+00 5.787365e-06 ; 0.366050 -5.787365e-06 0.000000e+00 1.687103e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 951 + C_Lyso_121 CD_Lyso_123 1 0.000000e+00 3.088779e-06 ; 0.347389 -3.088779e-06 0.000000e+00 4.950422e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 952 + C_Lyso_121 OE1_Lyso_123 1 0.000000e+00 8.812938e-07 ; 0.312915 -8.812938e-07 0.000000e+00 2.215027e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 953 + C_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.164137e-06 ; 0.320258 -1.164137e-06 0.000000e+00 9.191202e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 954 C_Lyso_121 C_Lyso_123 1 3.409960e-03 1.492745e-05 ; 0.404457 1.947390e-01 9.897298e-01 2.333931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 955 + C_Lyso_121 O_Lyso_123 1 0.000000e+00 4.583358e-07 ; 0.296323 -4.583358e-07 0.000000e+00 2.026600e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 937 956 C_Lyso_121 N_Lyso_124 1 1.587162e-03 1.938347e-06 ; 0.326940 3.249010e-01 1.000000e+00 1.926687e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 957 C_Lyso_121 CA_Lyso_124 1 4.470452e-03 1.656356e-05 ; 0.393369 3.016403e-01 1.000000e+00 3.014397e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 958 C_Lyso_121 CB_Lyso_124 1 8.006338e-03 8.262441e-05 ; 0.466601 1.939544e-01 1.204004e-01 2.882417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 959 C_Lyso_121 CG_Lyso_124 1 8.472299e-03 7.466424e-05 ; 0.454484 2.403421e-01 3.716969e-01 3.644655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 960 C_Lyso_121 CD_Lyso_124 1 4.618482e-03 4.056384e-05 ; 0.454227 1.314617e-01 1.808221e-02 1.363150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 961 - C_Lyso_121 CE_Lyso_124 1 0.000000e+00 7.557866e-06 ; 0.374283 -7.557866e-06 5.825975e-04 2.062547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 962 + C_Lyso_121 CE_Lyso_124 1 0.000000e+00 6.681212e-06 ; 0.370457 -6.681212e-06 5.825975e-04 2.062547e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 937 962 + C_Lyso_121 NZ_Lyso_124 1 0.000000e+00 2.750763e-06 ; 0.344050 -2.750763e-06 0.000000e+00 2.120517e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 937 963 C_Lyso_121 C_Lyso_124 1 4.146231e-03 2.844497e-05 ; 0.435905 1.510920e-01 2.638159e-02 6.493750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 964 C_Lyso_121 N_Lyso_125 1 3.433941e-03 1.728100e-05 ; 0.413964 1.705912e-01 3.839333e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 937 966 - C_Lyso_121 CA_Lyso_126 1 0.000000e+00 1.655430e-05 ; 0.399554 -1.655430e-05 2.489750e-04 5.200000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 937 978 - C_Lyso_121 CE2_Lyso_126 1 0.000000e+00 6.718991e-06 ; 0.370631 -6.718991e-06 4.500000e-08 6.602500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 984 C_Lyso_121 CE3_Lyso_126 1 6.533248e-03 3.724201e-05 ; 0.422653 2.865267e-01 3.573759e-01 4.748500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 985 C_Lyso_121 CZ3_Lyso_126 1 3.248923e-03 7.802922e-06 ; 0.365948 3.381905e-01 9.657804e-01 1.664500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 987 C_Lyso_121 CH2_Lyso_126 1 5.348607e-03 2.228656e-05 ; 0.401144 3.209064e-01 6.925251e-01 1.736600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 937 988 - C_Lyso_121 CB_Lyso_129 1 0.000000e+00 9.508714e-06 ; 0.381514 -9.508714e-06 1.920000e-06 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 937 1010 O_Lyso_121 O_Lyso_121 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 938 O_Lyso_121 CB_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999505e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 941 O_Lyso_121 CG_Lyso_122 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.020708e-02 6.322173e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 942 - O_Lyso_121 CD_Lyso_122 1 0.000000e+00 1.136636e-06 ; 0.319621 -1.136636e-06 1.579750e-05 2.936697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 943 + O_Lyso_121 CD_Lyso_122 1 0.000000e+00 5.661925e-07 ; 0.301588 -5.661925e-07 1.579750e-05 2.936697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 943 O_Lyso_121 OE1_Lyso_122 1 0.000000e+00 3.152265e-05 ; 0.421585 -3.152265e-05 4.373342e-02 6.462380e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 944 + O_Lyso_121 NE2_Lyso_122 1 0.000000e+00 1.248849e-06 ; 0.322138 -1.248849e-06 0.000000e+00 2.005071e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 945 O_Lyso_121 C_Lyso_122 1 0.000000e+00 4.739702e-07 ; 0.297152 -4.739702e-07 1.000000e+00 9.800200e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 946 O_Lyso_121 O_Lyso_122 1 0.000000e+00 3.253846e-06 ; 0.348899 -3.253846e-06 1.000000e+00 8.671176e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 947 O_Lyso_121 N_Lyso_123 1 0.000000e+00 1.155263e-06 ; 0.320054 -1.155263e-06 9.996561e-01 5.864885e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 948 O_Lyso_121 CA_Lyso_123 1 0.000000e+00 3.417049e-06 ; 0.350325 -3.417049e-06 9.984406e-01 4.383160e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 938 949 - O_Lyso_121 CB_Lyso_123 1 0.000000e+00 3.319320e-06 ; 0.349479 -3.319320e-06 9.591500e-05 1.810310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 950 - O_Lyso_121 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 953 + O_Lyso_121 CB_Lyso_123 1 0.000000e+00 2.484543e-06 ; 0.341144 -2.484543e-06 9.591500e-05 1.810310e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 950 + O_Lyso_121 CG_Lyso_123 1 0.000000e+00 4.370369e-06 ; 0.357583 -4.370369e-06 0.000000e+00 1.885622e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 951 + O_Lyso_121 CD_Lyso_123 1 0.000000e+00 4.812413e-07 ; 0.297530 -4.812413e-07 0.000000e+00 2.428384e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 952 + O_Lyso_121 OE1_Lyso_123 1 0.000000e+00 4.237897e-06 ; 0.356667 -4.237897e-06 0.000000e+00 4.725661e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 953 + O_Lyso_121 NE2_Lyso_123 1 0.000000e+00 1.077709e-06 ; 0.318206 -1.077709e-06 0.000000e+00 2.225524e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 954 O_Lyso_121 C_Lyso_123 1 1.865853e-03 4.046122e-06 ; 0.359772 2.151077e-01 9.483196e-01 1.511143e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 955 O_Lyso_121 O_Lyso_123 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.538689e-02 6.651807e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 956 O_Lyso_121 N_Lyso_124 1 3.807934e-04 1.223482e-07 ; 0.261709 2.962929e-01 9.991407e-01 3.338222e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 957 @@ -51715,9 +58337,8 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- O_Lyso_121 CE_Lyso_124 1 0.000000e+00 2.630505e-05 ; 0.415276 -2.630505e-05 1.438671e-02 4.089977e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 938 962 O_Lyso_121 NZ_Lyso_124 1 0.000000e+00 8.818861e-07 ; 0.312933 -8.818861e-07 2.373925e-03 3.678420e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 938 963 O_Lyso_121 C_Lyso_124 1 3.631038e-03 1.272491e-05 ; 0.389736 2.590281e-01 2.105329e-01 2.509600e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 964 - O_Lyso_121 O_Lyso_124 1 0.000000e+00 3.846119e-06 ; 0.353795 -3.846119e-06 5.144000e-04 3.255957e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 965 + O_Lyso_121 O_Lyso_124 1 0.000000e+00 3.373817e-06 ; 0.349953 -3.373817e-06 5.144000e-04 3.255957e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 938 965 O_Lyso_121 N_Lyso_125 1 1.655741e-03 4.445019e-06 ; 0.372804 1.541882e-01 2.800115e-02 2.968250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 938 966 - O_Lyso_121 CA_Lyso_125 1 0.000000e+00 4.450998e-06 ; 0.358128 -4.450998e-06 9.018000e-04 1.830600e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 938 967 O_Lyso_121 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 938 976 O_Lyso_121 CE3_Lyso_126 1 2.934243e-03 6.896579e-06 ; 0.364633 3.121033e-01 5.846121e-01 1.074725e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 985 O_Lyso_121 CZ2_Lyso_126 1 2.520351e-03 6.385682e-06 ; 0.369225 2.486879e-01 1.725471e-01 2.530625e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 938 986 @@ -51777,11 +58398,11 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- N_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.692467e-06 ; 0.352595 -3.692467e-06 1.000000e+00 9.999411e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 939 949 N_Lyso_122 CB_Lyso_123 1 0.000000e+00 5.533730e-06 ; 0.364685 -5.533730e-06 4.864443e-01 2.065320e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 950 N_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.523942e-06 ; 0.341591 -2.523942e-06 2.635942e-03 1.239846e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 951 + N_Lyso_122 NE2_Lyso_123 1 0.000000e+00 1.530735e-06 ; 0.327649 -1.530735e-06 0.000000e+00 1.594132e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 939 954 N_Lyso_122 C_Lyso_123 1 2.142317e-03 1.084060e-05 ; 0.414345 1.058411e-01 2.831232e-01 3.693725e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 939 955 + N_Lyso_122 O_Lyso_123 1 0.000000e+00 2.044854e-07 ; 0.277048 -2.044854e-07 0.000000e+00 1.462255e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 939 956 N_Lyso_122 N_Lyso_124 1 3.630166e-03 1.019586e-05 ; 0.375621 3.231240e-01 9.008753e-01 1.796082e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 939 957 N_Lyso_122 CA_Lyso_124 1 1.272339e-02 1.266916e-04 ; 0.463829 3.194461e-01 6.733360e-01 9.933400e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 939 958 - N_Lyso_122 CG_Lyso_124 1 0.000000e+00 5.932297e-06 ; 0.366805 -5.932297e-06 2.598500e-05 1.159040e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 939 960 - N_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.313573e-06 ; 0.339123 -2.313573e-06 4.377250e-05 4.867000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 939 987 CA_Lyso_122 OE1_Lyso_122 1 0.000000e+00 7.986699e-07 ; 0.310359 -7.986699e-07 9.999962e-01 9.929014e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 944 CA_Lyso_122 NE2_Lyso_122 1 0.000000e+00 9.119206e-06 ; 0.380186 -9.119206e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 945 CA_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.958845e-05 ; 0.437806 -4.958845e-05 9.999881e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 950 @@ -51790,6 +58411,7 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CA_Lyso_122 OE1_Lyso_123 1 1.543731e-03 7.201049e-06 ; 0.408762 8.273470e-02 3.831061e-02 7.796640e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 953 CA_Lyso_122 NE2_Lyso_123 1 0.000000e+00 2.112895e-05 ; 0.407762 -2.112895e-05 1.954177e-02 2.612819e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 954 CA_Lyso_122 C_Lyso_123 1 0.000000e+00 1.311157e-05 ; 0.391866 -1.311157e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 955 + CA_Lyso_122 O_Lyso_123 1 0.000000e+00 4.649604e-06 ; 0.359433 -4.649604e-06 0.000000e+00 7.214251e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 956 CA_Lyso_122 N_Lyso_124 1 0.000000e+00 2.102762e-06 ; 0.336433 -2.102762e-06 1.000000e+00 4.063425e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 957 CA_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.088974e-05 ; 0.407375 -2.088974e-05 1.000000e+00 3.822128e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 940 958 CA_Lyso_122 CB_Lyso_124 1 0.000000e+00 5.236198e-05 ; 0.439796 -5.236198e-05 2.722263e-01 9.535979e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 959 @@ -51797,6 +58419,16 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CA_Lyso_122 CD_Lyso_124 1 0.000000e+00 2.262421e-05 ; 0.410092 -2.262421e-05 6.243225e-02 3.164592e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 961 CA_Lyso_122 CE_Lyso_124 1 0.000000e+00 3.663570e-05 ; 0.426899 -3.663570e-05 6.926189e-02 3.269866e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 962 CA_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.326362e-05 ; 0.423478 -3.326362e-05 3.307359e-02 2.319427e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 940 963 + CA_Lyso_122 C_Lyso_124 1 0.000000e+00 5.306301e-06 ; 0.363412 -5.306301e-06 0.000000e+00 1.352376e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 964 + CA_Lyso_122 O_Lyso_124 1 0.000000e+00 2.191878e-06 ; 0.337599 -2.191878e-06 0.000000e+00 2.133465e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 940 965 + CA_Lyso_122 N_Lyso_125 1 0.000000e+00 7.633763e-06 ; 0.374595 -7.633763e-06 0.000000e+00 1.515910e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 966 + CA_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.993023e-05 ; 0.405782 -1.993023e-05 0.000000e+00 6.180535e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 940 967 + CA_Lyso_122 CB_Lyso_125 1 0.000000e+00 1.196390e-05 ; 0.388886 -1.196390e-05 0.000000e+00 6.223927e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 968 + CA_Lyso_122 CG_Lyso_125 1 0.000000e+00 1.186159e-05 ; 0.388608 -1.186159e-05 0.000000e+00 6.169407e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 969 + CA_Lyso_122 CD_Lyso_125 1 0.000000e+00 3.760001e-05 ; 0.427825 -3.760001e-05 0.000000e+00 4.736160e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 940 970 + CA_Lyso_122 CZ_Lyso_125 1 0.000000e+00 1.367237e-05 ; 0.393236 -1.367237e-05 0.000000e+00 1.966582e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 972 + CA_Lyso_122 NH1_Lyso_125 1 0.000000e+00 7.894651e-06 ; 0.375645 -7.894651e-06 0.000000e+00 1.899032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 973 + CA_Lyso_122 NH2_Lyso_125 1 0.000000e+00 7.894651e-06 ; 0.375645 -7.894651e-06 0.000000e+00 1.899032e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 940 974 CA_Lyso_122 CH2_Lyso_126 1 4.834577e-03 7.375159e-05 ; 0.498007 7.922927e-02 6.618297e-03 1.157657e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 940 988 CB_Lyso_122 CA_Lyso_123 1 0.000000e+00 3.105660e-05 ; 0.421062 -3.105660e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 949 CB_Lyso_122 CB_Lyso_123 1 0.000000e+00 1.501978e-05 ; 0.396328 -1.501978e-05 9.731076e-01 5.115284e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 950 @@ -51804,9 +58436,29 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CB_Lyso_122 CD_Lyso_123 1 2.848555e-03 2.042009e-05 ; 0.439109 9.934169e-02 4.061465e-02 6.004640e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 952 CB_Lyso_122 OE1_Lyso_123 1 1.324519e-03 3.070963e-06 ; 0.363806 1.428176e-01 2.852711e-02 1.826985e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 953 CB_Lyso_122 NE2_Lyso_123 1 0.000000e+00 5.014163e-06 ; 0.361701 -5.014163e-06 1.933768e-02 5.673372e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 954 - CB_Lyso_122 C_Lyso_123 1 0.000000e+00 7.030351e-06 ; 0.372033 -7.030351e-06 7.574800e-04 5.693569e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 955 - CB_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.925364e-05 ; 0.404616 -1.925364e-05 7.820500e-05 3.962564e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 962 - CB_Lyso_122 NZ_Lyso_124 1 0.000000e+00 9.269608e-06 ; 0.380705 -9.269608e-06 4.574275e-04 2.533283e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 963 + CB_Lyso_122 C_Lyso_123 1 0.000000e+00 6.407831e-06 ; 0.369170 -6.407831e-06 7.574800e-04 5.693569e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 955 + CB_Lyso_122 O_Lyso_123 1 0.000000e+00 1.915683e-06 ; 0.333831 -1.915683e-06 0.000000e+00 2.363288e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 956 + CB_Lyso_122 N_Lyso_124 1 0.000000e+00 2.865971e-06 ; 0.345228 -2.865971e-06 0.000000e+00 7.680045e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 957 + CB_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.468595e-05 ; 0.413083 -2.468595e-05 0.000000e+00 1.092451e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 958 + CB_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.113007e-05 ; 0.386552 -1.113007e-05 0.000000e+00 5.468314e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 959 + CB_Lyso_122 CG_Lyso_124 1 0.000000e+00 1.281867e-05 ; 0.391129 -1.281867e-05 0.000000e+00 6.889644e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 960 + CB_Lyso_122 CD_Lyso_124 1 0.000000e+00 1.045438e-05 ; 0.384540 -1.045438e-05 0.000000e+00 3.412265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 961 + CB_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.237798e-05 ; 0.389991 -1.237798e-05 7.820500e-05 3.962564e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 962 + CB_Lyso_122 NZ_Lyso_124 1 0.000000e+00 8.159302e-06 ; 0.376679 -8.159302e-06 4.574275e-04 2.533283e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 941 963 + CB_Lyso_122 C_Lyso_124 1 0.000000e+00 3.014712e-06 ; 0.346687 -3.014712e-06 0.000000e+00 1.465135e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 964 + CB_Lyso_122 O_Lyso_124 1 0.000000e+00 2.462712e-06 ; 0.340893 -2.462712e-06 0.000000e+00 2.435876e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 941 965 + CB_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.262425e-05 ; 0.390631 -1.262425e-05 0.000000e+00 8.236872e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 941 967 + CB_Lyso_122 CB_Lyso_125 1 0.000000e+00 8.536231e-06 ; 0.378099 -8.536231e-06 0.000000e+00 6.843692e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 968 + CB_Lyso_122 CG_Lyso_125 1 0.000000e+00 9.097801e-06 ; 0.380112 -9.097801e-06 0.000000e+00 7.177800e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 969 + CB_Lyso_122 CD_Lyso_125 1 0.000000e+00 1.046353e-05 ; 0.384568 -1.046353e-05 0.000000e+00 6.084620e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 941 970 + CB_Lyso_122 NE_Lyso_125 1 0.000000e+00 3.851457e-06 ; 0.353836 -3.851457e-06 0.000000e+00 1.968715e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 971 + CB_Lyso_122 CZ_Lyso_125 1 0.000000e+00 7.013781e-06 ; 0.371960 -7.013781e-06 0.000000e+00 2.907985e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 972 + CB_Lyso_122 NH1_Lyso_125 1 0.000000e+00 3.942805e-06 ; 0.354528 -3.942805e-06 0.000000e+00 2.316270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 973 + CB_Lyso_122 NH2_Lyso_125 1 0.000000e+00 3.942805e-06 ; 0.354528 -3.942805e-06 0.000000e+00 2.316270e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 941 974 + CB_Lyso_122 NE1_Lyso_126 1 0.000000e+00 4.836488e-06 ; 0.360615 -4.836488e-06 0.000000e+00 1.468525e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 941 983 + CB_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 6.365946e-06 ; 0.368968 -6.365946e-06 0.000000e+00 1.489285e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 986 + CB_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 6.510020e-06 ; 0.369657 -6.510020e-06 0.000000e+00 1.728257e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 987 + CB_Lyso_122 CH2_Lyso_126 1 0.000000e+00 6.341705e-06 ; 0.368851 -6.341705e-06 0.000000e+00 1.452457e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 941 988 CG_Lyso_122 O_Lyso_122 1 0.000000e+00 2.596025e-06 ; 0.342394 -2.596025e-06 9.998986e-01 9.690691e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 947 CG_Lyso_122 N_Lyso_123 1 0.000000e+00 1.157867e-05 ; 0.387827 -1.157867e-05 9.999533e-01 9.919497e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 948 CG_Lyso_122 CA_Lyso_123 1 0.000000e+00 6.073569e-05 ; 0.445267 -6.073569e-05 9.748332e-01 8.235792e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 949 @@ -51815,8 +58467,29 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CG_Lyso_122 CD_Lyso_123 1 1.694634e-03 9.347088e-06 ; 0.420339 7.680958e-02 3.890193e-02 8.873105e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 952 CG_Lyso_122 OE1_Lyso_123 1 9.611044e-04 1.581329e-06 ; 0.343591 1.460357e-01 3.674823e-02 2.212180e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 953 CG_Lyso_122 NE2_Lyso_123 1 5.252160e-04 9.510862e-07 ; 0.349124 7.250968e-02 2.546802e-02 6.310065e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 942 954 - CG_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.458439e-05 ; 0.395358 -1.458439e-05 9.931800e-04 4.282020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 962 + CG_Lyso_122 C_Lyso_123 1 0.000000e+00 6.387915e-06 ; 0.369074 -6.387915e-06 0.000000e+00 2.704096e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 955 + CG_Lyso_122 O_Lyso_123 1 0.000000e+00 3.419638e-06 ; 0.350347 -3.419638e-06 0.000000e+00 1.786327e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 956 + CG_Lyso_122 N_Lyso_124 1 0.000000e+00 2.999693e-06 ; 0.346542 -2.999693e-06 0.000000e+00 5.317293e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 957 + CG_Lyso_122 CA_Lyso_124 1 0.000000e+00 2.640024e-05 ; 0.415401 -2.640024e-05 0.000000e+00 1.149959e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 958 + CG_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.306366e-05 ; 0.391747 -1.306366e-05 0.000000e+00 5.891546e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 959 + CG_Lyso_122 CG_Lyso_124 1 0.000000e+00 1.546910e-05 ; 0.397303 -1.546910e-05 0.000000e+00 6.387007e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 960 + CG_Lyso_122 CD_Lyso_124 1 0.000000e+00 1.152965e-05 ; 0.387690 -1.152965e-05 0.000000e+00 3.906823e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 961 + CG_Lyso_122 CE_Lyso_124 1 0.000000e+00 1.370631e-05 ; 0.393318 -1.370631e-05 9.931800e-04 4.282020e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 962 CG_Lyso_122 NZ_Lyso_124 1 0.000000e+00 8.211232e-06 ; 0.376878 -8.211232e-06 1.608412e-03 2.576084e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 942 963 + CG_Lyso_122 C_Lyso_124 1 0.000000e+00 3.296644e-06 ; 0.349279 -3.296644e-06 0.000000e+00 1.297795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 964 + CG_Lyso_122 O_Lyso_124 1 0.000000e+00 3.900141e-06 ; 0.354207 -3.900141e-06 0.000000e+00 1.888054e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 942 965 + CG_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.281614e-05 ; 0.391123 -1.281614e-05 0.000000e+00 8.837000e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 942 967 + CG_Lyso_122 CB_Lyso_125 1 0.000000e+00 7.654220e-06 ; 0.374678 -7.654220e-06 0.000000e+00 6.705315e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 968 + CG_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.389193e-06 ; 0.373580 -7.389193e-06 0.000000e+00 7.764597e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 969 + CG_Lyso_122 CD_Lyso_125 1 0.000000e+00 8.907811e-06 ; 0.379444 -8.907811e-06 0.000000e+00 7.153927e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 942 970 + CG_Lyso_122 NE_Lyso_125 1 0.000000e+00 3.876920e-06 ; 0.354030 -3.876920e-06 0.000000e+00 2.059987e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 971 + CG_Lyso_122 CZ_Lyso_125 1 0.000000e+00 7.188344e-06 ; 0.372723 -7.188344e-06 0.000000e+00 3.482567e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 972 + CG_Lyso_122 NH1_Lyso_125 1 0.000000e+00 4.126970e-06 ; 0.355879 -4.126970e-06 0.000000e+00 3.214672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 973 + CG_Lyso_122 NH2_Lyso_125 1 0.000000e+00 4.126970e-06 ; 0.355879 -4.126970e-06 0.000000e+00 3.214672e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 942 974 + CG_Lyso_122 NE1_Lyso_126 1 0.000000e+00 5.068871e-06 ; 0.362028 -5.068871e-06 0.000000e+00 2.012795e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 942 983 + CG_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 6.768637e-06 ; 0.370859 -6.768637e-06 0.000000e+00 2.257470e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 986 + CG_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 6.775553e-06 ; 0.370890 -6.775553e-06 0.000000e+00 2.273655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 987 + CG_Lyso_122 CH2_Lyso_126 1 0.000000e+00 6.624730e-06 ; 0.370195 -6.624730e-06 0.000000e+00 1.945657e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 942 988 CD_Lyso_122 C_Lyso_122 1 0.000000e+00 5.525979e-07 ; 0.300978 -5.525979e-07 9.680517e-01 7.001898e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 946 CD_Lyso_122 O_Lyso_122 1 0.000000e+00 7.133633e-07 ; 0.307451 -7.133633e-07 1.269608e-01 1.098434e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 947 CD_Lyso_122 N_Lyso_123 1 0.000000e+00 1.405569e-06 ; 0.325328 -1.405569e-06 2.706366e-02 8.683232e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 948 @@ -51825,8 +58498,30 @@ CD2_Lyso_121 O_Lyso_154 1 0.000000e+00 3.080419e-06 ; 0.347310 -3.080419e- CD_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.053470e-06 ; 0.335769 -2.053470e-06 3.641639e-02 1.192129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 951 CD_Lyso_122 OE1_Lyso_123 1 8.261999e-04 1.928965e-06 ; 0.364228 8.846793e-02 7.905940e-03 5.421300e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 953 CD_Lyso_122 NE2_Lyso_123 1 6.549391e-04 1.240826e-06 ; 0.351764 8.642330e-02 1.141232e-02 2.163400e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 943 954 - CD_Lyso_122 CE_Lyso_124 1 0.000000e+00 5.241183e-06 ; 0.363038 -5.241183e-06 8.843650e-04 2.912471e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 962 + CD_Lyso_122 C_Lyso_123 1 0.000000e+00 7.512871e-07 ; 0.308781 -7.512871e-07 0.000000e+00 6.328195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 955 + CD_Lyso_122 O_Lyso_123 1 0.000000e+00 4.944038e-07 ; 0.298199 -4.944038e-07 0.000000e+00 2.180856e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 956 + CD_Lyso_122 N_Lyso_124 1 0.000000e+00 1.564007e-06 ; 0.328236 -1.564007e-06 0.000000e+00 1.835980e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 957 + CD_Lyso_122 CA_Lyso_124 1 0.000000e+00 5.468422e-06 ; 0.364325 -5.468422e-06 0.000000e+00 1.218510e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 943 958 + CD_Lyso_122 CB_Lyso_124 1 0.000000e+00 3.705416e-06 ; 0.352698 -3.705416e-06 0.000000e+00 1.680596e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 959 + CD_Lyso_122 CG_Lyso_124 1 0.000000e+00 4.126582e-06 ; 0.355876 -4.126582e-06 0.000000e+00 2.133414e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 960 + CD_Lyso_122 CD_Lyso_124 1 0.000000e+00 4.112536e-06 ; 0.355775 -4.112536e-06 0.000000e+00 2.030082e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 961 + CD_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.768599e-06 ; 0.360191 -4.768599e-06 8.843650e-04 2.912471e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 962 CD_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.040653e-06 ; 0.346934 -3.040653e-06 1.795162e-03 1.987563e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 943 963 + CD_Lyso_122 C_Lyso_124 1 0.000000e+00 2.733666e-06 ; 0.343871 -2.733666e-06 0.000000e+00 2.024640e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 964 + CD_Lyso_122 O_Lyso_124 1 0.000000e+00 5.660687e-07 ; 0.301582 -5.660687e-07 0.000000e+00 7.835187e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 943 965 + CD_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.509844e-05 ; 0.396501 -1.509844e-05 0.000000e+00 4.019437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 943 967 + CD_Lyso_122 CB_Lyso_125 1 0.000000e+00 7.316319e-06 ; 0.373271 -7.316319e-06 0.000000e+00 3.974737e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 968 + CD_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.630105e-06 ; 0.374580 -7.630105e-06 0.000000e+00 5.496302e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 969 + CD_Lyso_122 CD_Lyso_125 1 0.000000e+00 3.386875e-06 ; 0.350066 -3.386875e-06 0.000000e+00 6.278287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 943 970 + CD_Lyso_122 NE_Lyso_125 1 0.000000e+00 1.581571e-06 ; 0.328542 -1.581571e-06 0.000000e+00 1.981335e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 971 + CD_Lyso_122 CZ_Lyso_125 1 0.000000e+00 2.927038e-06 ; 0.345835 -2.927038e-06 0.000000e+00 3.294487e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 972 + CD_Lyso_122 NH1_Lyso_125 1 0.000000e+00 1.723475e-06 ; 0.330903 -1.723475e-06 0.000000e+00 3.666970e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 973 + CD_Lyso_122 NH2_Lyso_125 1 0.000000e+00 1.723475e-06 ; 0.330903 -1.723475e-06 0.000000e+00 3.666970e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 943 974 + CD_Lyso_122 NE1_Lyso_126 1 0.000000e+00 2.138559e-06 ; 0.336907 -2.138559e-06 0.000000e+00 2.446467e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 943 983 + CD_Lyso_122 CE3_Lyso_126 1 0.000000e+00 2.642393e-06 ; 0.342899 -2.642393e-06 0.000000e+00 1.608967e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 985 + CD_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 2.887704e-06 ; 0.345445 -2.887704e-06 0.000000e+00 2.983867e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 986 + CD_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.830414e-06 ; 0.344869 -2.830414e-06 0.000000e+00 2.583070e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 987 + CD_Lyso_122 CH2_Lyso_126 1 0.000000e+00 2.823262e-06 ; 0.344796 -2.823262e-06 0.000000e+00 2.536975e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 943 988 OE1_Lyso_122 OE1_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 944 OE1_Lyso_122 C_Lyso_122 1 0.000000e+00 8.904714e-08 ; 0.258505 -8.904714e-08 8.212247e-02 3.816917e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 946 OE1_Lyso_122 O_Lyso_122 1 0.000000e+00 6.921212e-07 ; 0.306677 -6.921212e-07 8.775000e-02 1.224466e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 947 @@ -51836,14 +58531,32 @@ OE1_Lyso_122 CB_Lyso_123 1 1.623536e-03 5.739309e-06 ; 0.390301 1.148165e- OE1_Lyso_122 CG_Lyso_123 1 3.158716e-04 2.921844e-07 ; 0.312146 8.536980e-02 2.127331e-02 4.115305e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 951 OE1_Lyso_122 OE1_Lyso_123 1 0.000000e+00 1.284239e-05 ; 0.391189 -1.284239e-05 1.168558e-02 3.095375e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 953 OE1_Lyso_122 NE2_Lyso_123 1 0.000000e+00 1.323077e-07 ; 0.267177 -1.323077e-07 6.047115e-03 1.760310e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 944 954 -OE1_Lyso_122 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 956 -OE1_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.913337e-06 ; 0.361089 -4.913337e-06 3.841500e-04 2.154491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 962 +OE1_Lyso_122 C_Lyso_123 1 0.000000e+00 8.881188e-07 ; 0.313116 -8.881188e-07 0.000000e+00 2.337920e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 955 +OE1_Lyso_122 O_Lyso_123 1 0.000000e+00 4.267721e-06 ; 0.356875 -4.267721e-06 0.000000e+00 4.561702e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 956 +OE1_Lyso_122 CA_Lyso_124 1 0.000000e+00 4.987037e-06 ; 0.361538 -4.987037e-06 0.000000e+00 5.356105e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 944 958 +OE1_Lyso_122 CB_Lyso_124 1 0.000000e+00 1.525135e-06 ; 0.327549 -1.525135e-06 0.000000e+00 8.380910e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 959 +OE1_Lyso_122 CG_Lyso_124 1 0.000000e+00 2.090466e-06 ; 0.336269 -2.090466e-06 0.000000e+00 1.240466e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 960 +OE1_Lyso_122 CD_Lyso_124 1 0.000000e+00 3.467143e-06 ; 0.350750 -3.467143e-06 0.000000e+00 1.454517e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 961 +OE1_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.506053e-06 ; 0.358495 -4.506053e-06 3.841500e-04 2.154491e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 962 OE1_Lyso_122 NZ_Lyso_124 1 0.000000e+00 1.608075e-06 ; 0.328997 -1.608075e-06 2.205617e-03 1.663505e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 944 963 -OE1_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 965 -OE1_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 976 +OE1_Lyso_122 O_Lyso_124 1 0.000000e+00 8.947541e-06 ; 0.379585 -8.947541e-06 0.000000e+00 1.792565e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 965 +OE1_Lyso_122 CA_Lyso_125 1 0.000000e+00 4.609352e-06 ; 0.359173 -4.609352e-06 0.000000e+00 2.954455e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 944 967 +OE1_Lyso_122 CB_Lyso_125 1 0.000000e+00 2.228111e-06 ; 0.338061 -2.228111e-06 0.000000e+00 2.871550e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 968 +OE1_Lyso_122 CG_Lyso_125 1 0.000000e+00 2.350917e-06 ; 0.339576 -2.350917e-06 0.000000e+00 4.277895e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 969 +OE1_Lyso_122 CD_Lyso_125 1 0.000000e+00 2.399853e-06 ; 0.340159 -2.399853e-06 0.000000e+00 5.014327e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 944 970 +OE1_Lyso_122 NE_Lyso_125 1 0.000000e+00 5.193310e-07 ; 0.299424 -5.193310e-07 0.000000e+00 2.465168e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 971 +OE1_Lyso_122 CZ_Lyso_125 1 0.000000e+00 9.530859e-07 ; 0.314964 -9.530859e-07 0.000000e+00 3.908915e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 972 +OE1_Lyso_122 NH1_Lyso_125 1 0.000000e+00 5.400588e-07 ; 0.300402 -5.400588e-07 0.000000e+00 3.270097e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 973 +OE1_Lyso_122 NH2_Lyso_125 1 0.000000e+00 5.400588e-07 ; 0.300402 -5.400588e-07 0.000000e+00 3.270097e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 944 974 +OE1_Lyso_122 O_Lyso_125 1 0.000000e+00 3.153114e-06 ; 0.347986 -3.153114e-06 0.000000e+00 2.012085e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 944 976 +OE1_Lyso_122 NE1_Lyso_126 1 0.000000e+00 6.780526e-07 ; 0.306153 -6.780526e-07 0.000000e+00 2.383702e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 944 983 +OE1_Lyso_122 CE2_Lyso_126 1 0.000000e+00 8.588466e-07 ; 0.312243 -8.588466e-07 0.000000e+00 1.854602e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 984 +OE1_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 9.231199e-07 ; 0.314127 -9.231199e-07 0.000000e+00 3.083850e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 986 +OE1_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 9.047138e-07 ; 0.313600 -9.047138e-07 0.000000e+00 2.665937e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 987 +OE1_Lyso_122 CH2_Lyso_126 1 0.000000e+00 8.996753e-07 ; 0.313454 -8.996753e-07 0.000000e+00 2.561755e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 944 988 OE1_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 990 -OE1_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 995 -OE1_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 996 +OE1_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.481373e-06 ; 0.341107 -2.481373e-06 0.000000e+00 1.661610e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 944 995 +OE1_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.481373e-06 ; 0.341107 -2.481373e-06 0.000000e+00 1.661610e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 944 996 OE1_Lyso_122 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 944 998 OE1_Lyso_122 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 1004 OE1_Lyso_122 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 944 1005 @@ -51896,8 +58609,34 @@ NE2_Lyso_122 CA_Lyso_123 1 0.000000e+00 7.223393e-06 ; 0.372874 -7.223393e- NE2_Lyso_122 CB_Lyso_123 1 0.000000e+00 6.585327e-06 ; 0.370011 -6.585327e-06 3.688477e-03 4.797137e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 950 NE2_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.394029e-06 ; 0.340090 -2.394029e-06 1.810270e-02 1.021633e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 951 NE2_Lyso_122 NE2_Lyso_123 1 5.776152e-04 1.187702e-06 ; 0.356597 7.022793e-02 1.216414e-02 3.149115e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 954 -NE2_Lyso_122 CE_Lyso_124 1 0.000000e+00 9.260309e-06 ; 0.380673 -9.260309e-06 4.892400e-04 3.657100e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 962 -NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e-06 1.350517e-03 2.546964e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 963 +NE2_Lyso_122 C_Lyso_123 1 0.000000e+00 1.339247e-06 ; 0.324020 -1.339247e-06 0.000000e+00 1.035215e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 955 +NE2_Lyso_122 O_Lyso_123 1 0.000000e+00 1.964271e-06 ; 0.334529 -1.964271e-06 0.000000e+00 2.049065e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 945 956 +NE2_Lyso_122 N_Lyso_124 1 0.000000e+00 1.659772e-06 ; 0.329866 -1.659772e-06 0.000000e+00 2.790895e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 957 +NE2_Lyso_122 CA_Lyso_124 1 0.000000e+00 8.468355e-06 ; 0.377848 -8.468355e-06 0.000000e+00 2.038615e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 958 +NE2_Lyso_122 CB_Lyso_124 1 0.000000e+00 9.312910e-06 ; 0.380853 -9.312910e-06 0.000000e+00 2.259221e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 959 +NE2_Lyso_122 CG_Lyso_124 1 0.000000e+00 6.357310e-06 ; 0.368926 -6.357310e-06 0.000000e+00 2.818791e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 960 +NE2_Lyso_122 CD_Lyso_124 1 0.000000e+00 7.485200e-06 ; 0.373982 -7.485200e-06 0.000000e+00 3.089364e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 961 +NE2_Lyso_122 CE_Lyso_124 1 0.000000e+00 8.215064e-06 ; 0.376893 -8.215064e-06 4.892400e-04 3.657100e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 962 +NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.004523e-06 ; 0.361643 -5.004523e-06 1.350517e-03 2.546964e-02 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 945 963 +NE2_Lyso_122 C_Lyso_124 1 0.000000e+00 3.063833e-06 ; 0.347154 -3.063833e-06 0.000000e+00 4.665772e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 964 +NE2_Lyso_122 O_Lyso_124 1 0.000000e+00 1.971746e-06 ; 0.334635 -1.971746e-06 0.000000e+00 1.037309e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 945 965 +NE2_Lyso_122 CA_Lyso_125 1 0.000000e+00 7.998106e-06 ; 0.376053 -7.998106e-06 0.000000e+00 7.353382e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 967 +NE2_Lyso_122 CB_Lyso_125 1 0.000000e+00 5.604355e-06 ; 0.365071 -5.604355e-06 0.000000e+00 6.118810e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 968 +NE2_Lyso_122 CG_Lyso_125 1 0.000000e+00 5.786573e-06 ; 0.366046 -5.786573e-06 0.000000e+00 8.694103e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 969 +NE2_Lyso_122 CD_Lyso_125 1 0.000000e+00 6.834954e-06 ; 0.371160 -6.834954e-06 0.000000e+00 9.210907e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 970 +NE2_Lyso_122 NE_Lyso_125 1 0.000000e+00 1.723842e-06 ; 0.330909 -1.723842e-06 0.000000e+00 3.685605e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 971 +NE2_Lyso_122 CZ_Lyso_125 1 0.000000e+00 3.041802e-06 ; 0.346945 -3.041802e-06 0.000000e+00 5.796837e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 972 +NE2_Lyso_122 NH1_Lyso_125 1 0.000000e+00 1.796662e-06 ; 0.332052 -1.796662e-06 0.000000e+00 5.055537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 973 +NE2_Lyso_122 NH2_Lyso_125 1 0.000000e+00 1.796662e-06 ; 0.332052 -1.796662e-06 0.000000e+00 5.055537e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 945 974 +NE2_Lyso_122 CA_Lyso_126 1 0.000000e+00 1.330424e-05 ; 0.392343 -1.330424e-05 0.000000e+00 1.640283e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 945 978 +NE2_Lyso_122 CB_Lyso_126 1 0.000000e+00 6.651736e-06 ; 0.370321 -6.651736e-06 0.000000e+00 2.007100e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 945 979 +NE2_Lyso_122 CD1_Lyso_126 1 0.000000e+00 2.764526e-06 ; 0.344193 -2.764526e-06 0.000000e+00 2.195320e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 981 +NE2_Lyso_122 NE1_Lyso_126 1 0.000000e+00 2.257261e-06 ; 0.338427 -2.257261e-06 0.000000e+00 3.635127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 945 983 +NE2_Lyso_122 CE2_Lyso_126 1 0.000000e+00 2.861273e-06 ; 0.345181 -2.861273e-06 0.000000e+00 2.801135e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 984 +NE2_Lyso_122 CE3_Lyso_126 1 0.000000e+00 2.811606e-06 ; 0.344677 -2.811606e-06 0.000000e+00 2.471730e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 985 +NE2_Lyso_122 CZ2_Lyso_126 1 0.000000e+00 3.047803e-06 ; 0.347002 -3.047803e-06 0.000000e+00 4.481127e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 986 +NE2_Lyso_122 CZ3_Lyso_126 1 0.000000e+00 2.988547e-06 ; 0.346435 -2.988547e-06 0.000000e+00 3.859795e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 987 +NE2_Lyso_122 CH2_Lyso_126 1 0.000000e+00 2.990004e-06 ; 0.346449 -2.990004e-06 0.000000e+00 3.873990e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 945 988 C_Lyso_122 CG_Lyso_123 1 0.000000e+00 1.204803e-05 ; 0.389114 -1.204803e-05 9.999927e-01 9.996033e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 951 C_Lyso_122 CD_Lyso_123 1 0.000000e+00 9.895378e-07 ; 0.315951 -9.895378e-07 1.107600e-01 1.150823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 946 952 C_Lyso_122 OE1_Lyso_123 1 3.644018e-04 3.836121e-07 ; 0.318947 8.653836e-02 7.907614e-02 1.495708e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 946 953 @@ -51910,6 +58649,13 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- C_Lyso_122 CD_Lyso_124 1 0.000000e+00 2.742286e-06 ; 0.343961 -2.742286e-06 6.728308e-02 2.452257e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 961 C_Lyso_122 CE_Lyso_124 1 0.000000e+00 4.547731e-06 ; 0.358770 -4.547731e-06 6.347601e-02 1.714043e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 962 C_Lyso_122 NZ_Lyso_124 1 0.000000e+00 1.596986e-06 ; 0.328808 -1.596986e-06 1.521390e-02 1.442242e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 946 963 + C_Lyso_122 C_Lyso_124 1 0.000000e+00 1.233758e-06 ; 0.321812 -1.233758e-06 0.000000e+00 2.011014e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 946 964 + C_Lyso_122 O_Lyso_124 1 0.000000e+00 4.211702e-07 ; 0.294242 -4.211702e-07 0.000000e+00 1.769277e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 946 965 + C_Lyso_122 N_Lyso_125 1 0.000000e+00 1.527191e-06 ; 0.327585 -1.527191e-06 0.000000e+00 1.564965e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 946 966 + C_Lyso_122 CA_Lyso_125 1 0.000000e+00 1.423824e-05 ; 0.394568 -1.423824e-05 0.000000e+00 2.611567e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 946 967 + C_Lyso_122 CB_Lyso_125 1 0.000000e+00 6.944862e-06 ; 0.371654 -6.944862e-06 0.000000e+00 2.708167e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 968 + C_Lyso_122 CG_Lyso_125 1 0.000000e+00 7.145276e-06 ; 0.372536 -7.145276e-06 0.000000e+00 3.331040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 969 + C_Lyso_122 CD_Lyso_125 1 0.000000e+00 6.558021e-06 ; 0.369883 -6.558021e-06 0.000000e+00 1.816107e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 946 970 O_Lyso_122 O_Lyso_122 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 947 O_Lyso_122 CB_Lyso_123 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999594e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 950 O_Lyso_122 CG_Lyso_123 1 0.000000e+00 2.739133e-05 ; 0.416679 -2.739133e-05 8.173356e-01 6.431532e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 951 @@ -51925,8 +58671,15 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- O_Lyso_122 CD_Lyso_124 1 4.448081e-04 6.867733e-07 ; 0.339970 7.202313e-02 2.236439e-01 5.593218e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 961 O_Lyso_122 CE_Lyso_124 1 4.567644e-04 5.712611e-07 ; 0.328239 9.130403e-02 2.364959e-01 4.081299e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 962 O_Lyso_122 NZ_Lyso_124 1 0.000000e+00 3.329814e-07 ; 0.288537 -3.329814e-07 8.235541e-02 2.887229e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 947 963 - O_Lyso_122 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 965 - O_Lyso_122 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 976 + O_Lyso_122 C_Lyso_124 1 0.000000e+00 3.756053e-07 ; 0.291448 -3.756053e-07 0.000000e+00 1.354114e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 947 964 + O_Lyso_122 O_Lyso_124 1 0.000000e+00 5.717308e-06 ; 0.365678 -5.717308e-06 0.000000e+00 5.896475e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 947 965 + O_Lyso_122 N_Lyso_125 1 0.000000e+00 5.346285e-07 ; 0.300150 -5.346285e-07 0.000000e+00 3.036772e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 947 966 + O_Lyso_122 CA_Lyso_125 1 0.000000e+00 4.896261e-06 ; 0.360985 -4.896261e-06 0.000000e+00 4.642480e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 947 967 + O_Lyso_122 CB_Lyso_125 1 0.000000e+00 2.353910e-06 ; 0.339612 -2.353910e-06 0.000000e+00 4.319660e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 968 + O_Lyso_122 CG_Lyso_125 1 0.000000e+00 2.128682e-06 ; 0.336777 -2.128682e-06 0.000000e+00 5.832700e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 969 + O_Lyso_122 CD_Lyso_125 1 0.000000e+00 2.299995e-06 ; 0.338956 -2.299995e-06 0.000000e+00 3.626172e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 947 970 + O_Lyso_122 CZ_Lyso_125 1 0.000000e+00 8.316803e-07 ; 0.311408 -8.316803e-07 0.000000e+00 1.495917e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 947 972 + O_Lyso_122 O_Lyso_125 1 0.000000e+00 3.515901e-06 ; 0.351158 -3.515901e-06 0.000000e+00 4.438645e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 947 976 O_Lyso_122 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 947 990 O_Lyso_122 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 947 995 O_Lyso_122 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 947 996 @@ -51983,10 +58736,11 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- N_Lyso_123 CG_Lyso_124 1 2.391800e-03 1.653963e-05 ; 0.436482 8.646973e-02 5.750648e-01 1.089160e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 960 N_Lyso_123 CD_Lyso_124 1 2.028538e-03 1.198234e-05 ; 0.425167 8.585487e-02 2.836059e-02 5.435362e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 961 N_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.748081e-06 ; 0.353035 -3.748081e-06 2.179092e-03 2.477000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 962 - N_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.769028e-06 ; 0.331623 -1.769028e-06 1.032562e-03 3.213412e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 948 963 - N_Lyso_123 C_Lyso_124 1 0.000000e+00 1.037345e-06 ; 0.317195 -1.037345e-06 5.629075e-04 3.519443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 948 964 + N_Lyso_123 NZ_Lyso_124 1 0.000000e+00 1.692253e-06 ; 0.330399 -1.692253e-06 1.032562e-03 3.213412e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 948 963 + N_Lyso_123 C_Lyso_124 1 0.000000e+00 8.206833e-07 ; 0.311063 -8.206833e-07 5.629075e-04 3.519443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 948 964 + N_Lyso_123 O_Lyso_124 1 0.000000e+00 2.150859e-07 ; 0.278217 -2.150859e-07 0.000000e+00 1.557543e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 948 965 N_Lyso_123 N_Lyso_125 1 0.000000e+00 8.843176e-07 ; 0.313005 -8.843176e-07 2.710797e-03 2.899942e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 948 966 - N_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.234891e-05 ; 0.389914 -1.234891e-05 2.760750e-05 1.704972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 948 967 + N_Lyso_123 CA_Lyso_125 1 0.000000e+00 7.769844e-06 ; 0.375147 -7.769844e-06 2.760750e-05 1.704972e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 948 967 N_Lyso_123 CG_Lyso_125 1 2.529569e-03 2.032979e-05 ; 0.447556 7.868653e-02 6.549537e-03 1.144020e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 948 969 CA_Lyso_123 OE1_Lyso_123 1 0.000000e+00 1.006802e-06 ; 0.316406 -1.006802e-06 9.998852e-01 9.938804e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 949 953 CA_Lyso_123 NE2_Lyso_123 1 0.000000e+00 6.198003e-06 ; 0.368147 -6.198003e-06 1.000000e+00 9.999960e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 949 954 @@ -52006,12 +58760,26 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CA_Lyso_123 CZ_Lyso_125 1 4.143071e-03 4.528581e-05 ; 0.471093 9.475945e-02 5.212763e-02 8.417167e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 972 CA_Lyso_123 NH1_Lyso_125 1 2.442733e-03 1.494401e-05 ; 0.427660 9.982168e-02 5.548956e-02 8.128385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 973 CA_Lyso_123 NH2_Lyso_125 1 2.442733e-03 1.494401e-05 ; 0.427660 9.982168e-02 5.548956e-02 8.128385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 974 + CA_Lyso_123 C_Lyso_125 1 0.000000e+00 5.790588e-06 ; 0.366067 -5.790588e-06 0.000000e+00 1.726312e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 975 + CA_Lyso_123 O_Lyso_125 1 0.000000e+00 2.346004e-06 ; 0.339516 -2.346004e-06 0.000000e+00 2.743149e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 949 976 + CA_Lyso_123 N_Lyso_126 1 0.000000e+00 7.679838e-06 ; 0.374783 -7.679838e-06 0.000000e+00 1.577452e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 949 977 + CA_Lyso_123 CA_Lyso_126 1 0.000000e+00 2.142008e-05 ; 0.408227 -2.142008e-05 0.000000e+00 6.618560e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 949 978 + CA_Lyso_123 CB_Lyso_126 1 0.000000e+00 1.269063e-05 ; 0.390802 -1.269063e-05 0.000000e+00 6.531042e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 949 979 + CA_Lyso_123 CD1_Lyso_126 1 0.000000e+00 1.543297e-05 ; 0.397226 -1.543297e-05 0.000000e+00 4.753267e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 981 + CA_Lyso_123 NE1_Lyso_126 1 0.000000e+00 1.191067e-05 ; 0.388742 -1.191067e-05 0.000000e+00 5.282970e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 949 983 + CA_Lyso_123 CE2_Lyso_126 1 0.000000e+00 1.421069e-05 ; 0.394504 -1.421069e-05 0.000000e+00 2.575755e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 984 + CA_Lyso_123 CE3_Lyso_126 1 0.000000e+00 1.405045e-05 ; 0.394131 -1.405045e-05 0.000000e+00 2.376947e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 985 + CA_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 1.482656e-05 ; 0.395901 -1.482656e-05 0.000000e+00 3.507347e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 986 + CA_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 1.445049e-05 ; 0.395054 -1.445049e-05 0.000000e+00 2.904742e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 987 + CA_Lyso_123 CH2_Lyso_126 1 0.000000e+00 1.436937e-05 ; 0.394869 -1.436937e-05 0.000000e+00 2.788992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 949 988 CB_Lyso_123 CA_Lyso_124 1 0.000000e+00 6.137482e-05 ; 0.445655 -6.137482e-05 9.999943e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 958 CB_Lyso_123 CB_Lyso_124 1 0.000000e+00 3.015047e-05 ; 0.420024 -3.015047e-05 5.145622e-01 5.126050e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 959 CB_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.738328e-04 ; 0.486046 -1.738328e-04 2.613455e-02 1.428053e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 960 CB_Lyso_123 CD_Lyso_124 1 0.000000e+00 9.254305e-05 ; 0.461171 -9.254305e-05 7.687142e-03 2.320275e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 961 - CB_Lyso_123 CE_Lyso_124 1 0.000000e+00 9.995776e-06 ; 0.383105 -9.995776e-06 5.898550e-04 1.178171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 962 + CB_Lyso_123 CE_Lyso_124 1 0.000000e+00 7.888164e-06 ; 0.375619 -7.888164e-06 5.898550e-04 1.178171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 962 + CB_Lyso_123 NZ_Lyso_124 1 0.000000e+00 4.959561e-06 ; 0.361371 -4.959561e-06 0.000000e+00 7.338802e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 950 963 CB_Lyso_123 C_Lyso_124 1 0.000000e+00 1.072878e-05 ; 0.385371 -1.072878e-05 7.467083e-01 5.844492e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 964 + CB_Lyso_123 O_Lyso_124 1 0.000000e+00 1.928736e-06 ; 0.334020 -1.928736e-06 0.000000e+00 2.436849e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 950 965 CB_Lyso_123 N_Lyso_125 1 2.433179e-03 1.212038e-05 ; 0.413260 1.221158e-01 9.021133e-01 8.604838e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 966 CB_Lyso_123 CA_Lyso_125 1 5.762903e-03 7.564397e-05 ; 0.485686 1.097611e-01 9.724117e-01 1.176468e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 967 CB_Lyso_123 CB_Lyso_125 1 3.570101e-03 2.156317e-05 ; 0.426749 1.477708e-01 9.852999e-01 5.736570e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 968 @@ -52021,11 +58789,29 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CB_Lyso_123 CZ_Lyso_125 1 1.968986e-03 6.402779e-06 ; 0.384906 1.513760e-01 2.465069e-01 1.339012e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 972 CB_Lyso_123 NH1_Lyso_125 1 9.058991e-04 1.125436e-06 ; 0.327874 1.822967e-01 3.363163e-01 1.007626e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 973 CB_Lyso_123 NH2_Lyso_125 1 9.058991e-04 1.125436e-06 ; 0.327874 1.822967e-01 3.363163e-01 1.007626e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 974 + CB_Lyso_123 C_Lyso_125 1 0.000000e+00 3.173063e-06 ; 0.348169 -3.173063e-06 0.000000e+00 1.872478e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 975 + CB_Lyso_123 O_Lyso_125 1 0.000000e+00 2.413123e-06 ; 0.340315 -2.413123e-06 0.000000e+00 3.104095e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 950 976 + CB_Lyso_123 N_Lyso_126 1 0.000000e+00 3.692203e-06 ; 0.352593 -3.692203e-06 0.000000e+00 1.482825e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 950 977 + CB_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.593750e-05 ; 0.398292 -1.593750e-05 0.000000e+00 8.945110e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 950 978 + CB_Lyso_123 CB_Lyso_126 1 0.000000e+00 9.214652e-06 ; 0.380516 -9.214652e-06 0.000000e+00 7.403550e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 950 979 + CB_Lyso_123 CG_Lyso_126 1 0.000000e+00 6.462565e-06 ; 0.369431 -6.462565e-06 0.000000e+00 1.645585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 980 + CB_Lyso_123 CD1_Lyso_126 1 0.000000e+00 3.813036e-06 ; 0.353541 -3.813036e-06 0.000000e+00 6.127847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 981 + CB_Lyso_123 NE1_Lyso_126 1 0.000000e+00 5.567876e-06 ; 0.364872 -5.567876e-06 0.000000e+00 6.886040e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 950 983 + CB_Lyso_123 CE2_Lyso_126 1 0.000000e+00 7.153088e-06 ; 0.372570 -7.153088e-06 0.000000e+00 3.358025e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 984 + CB_Lyso_123 CE3_Lyso_126 1 0.000000e+00 7.061562e-06 ; 0.372170 -7.061562e-06 0.000000e+00 3.055105e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 985 + CB_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 7.390217e-06 ; 0.373584 -7.390217e-06 0.000000e+00 4.290012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 986 + CB_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 7.369895e-06 ; 0.373498 -7.369895e-06 0.000000e+00 4.200897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 987 + CB_Lyso_123 CH2_Lyso_126 1 0.000000e+00 7.343933e-06 ; 0.373388 -7.343933e-06 0.000000e+00 4.089742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 950 988 CG_Lyso_123 O_Lyso_123 1 0.000000e+00 5.197775e-06 ; 0.362787 -5.197775e-06 9.999585e-01 9.689518e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 956 CG_Lyso_123 N_Lyso_124 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.434215e-01 9.932781e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 957 CG_Lyso_123 CA_Lyso_124 1 0.000000e+00 4.535679e-04 ; 0.526486 -4.535679e-04 6.795798e-02 8.239185e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 958 - CG_Lyso_123 CD_Lyso_124 1 0.000000e+00 1.154326e-05 ; 0.387728 -1.154326e-05 4.890275e-04 2.049297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 961 - CG_Lyso_123 C_Lyso_124 1 0.000000e+00 7.598850e-06 ; 0.374452 -7.598850e-06 4.300400e-04 2.663510e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 964 + CG_Lyso_123 CB_Lyso_124 1 0.000000e+00 1.338896e-05 ; 0.392551 -1.338896e-05 0.000000e+00 1.485587e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 959 + CG_Lyso_123 CG_Lyso_124 1 0.000000e+00 1.689269e-05 ; 0.400229 -1.689269e-05 0.000000e+00 6.395621e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 960 + CG_Lyso_123 CD_Lyso_124 1 0.000000e+00 8.993283e-06 ; 0.379746 -8.993283e-06 4.890275e-04 2.049297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 961 + CG_Lyso_123 CE_Lyso_124 1 0.000000e+00 9.556877e-06 ; 0.381674 -9.556877e-06 0.000000e+00 1.439454e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 962 + CG_Lyso_123 NZ_Lyso_124 1 0.000000e+00 4.420502e-06 ; 0.357923 -4.420502e-06 0.000000e+00 7.974245e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 951 963 + CG_Lyso_123 C_Lyso_124 1 0.000000e+00 6.428255e-06 ; 0.369268 -6.428255e-06 4.300400e-04 2.663510e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 964 + CG_Lyso_123 O_Lyso_124 1 0.000000e+00 3.426972e-06 ; 0.350410 -3.426972e-06 0.000000e+00 1.757522e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 965 CG_Lyso_123 N_Lyso_125 1 0.000000e+00 2.466754e-06 ; 0.340939 -2.466754e-06 3.837865e-03 5.397024e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 966 CG_Lyso_123 CA_Lyso_125 1 0.000000e+00 2.067060e-04 ; 0.493113 -2.067060e-04 1.676661e-02 1.144991e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 967 CG_Lyso_123 CB_Lyso_125 1 0.000000e+00 3.847864e-05 ; 0.428649 -3.847864e-05 7.363484e-02 5.963421e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 968 @@ -52035,10 +58821,30 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CG_Lyso_123 CZ_Lyso_125 1 1.993660e-03 8.926556e-06 ; 0.405981 1.113162e-01 1.207550e-01 1.417877e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 972 CG_Lyso_123 NH1_Lyso_125 1 1.782678e-03 4.426674e-06 ; 0.367988 1.794767e-01 3.062620e-01 9.687485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 973 CG_Lyso_123 NH2_Lyso_125 1 1.782678e-03 4.426674e-06 ; 0.367988 1.794767e-01 3.062620e-01 9.687485e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 951 974 + CG_Lyso_123 C_Lyso_125 1 0.000000e+00 3.187976e-06 ; 0.348305 -3.187976e-06 0.000000e+00 1.444078e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 975 + CG_Lyso_123 O_Lyso_125 1 0.000000e+00 2.743631e-06 ; 0.343975 -2.743631e-06 0.000000e+00 2.229250e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 951 976 + CG_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.212663e-05 ; 0.389324 -1.212663e-05 0.000000e+00 7.542542e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 951 978 + CG_Lyso_123 CB_Lyso_126 1 0.000000e+00 9.787583e-06 ; 0.382434 -9.787583e-06 0.000000e+00 6.405512e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 951 979 + CG_Lyso_123 CD1_Lyso_126 1 0.000000e+00 2.770571e-06 ; 0.344255 -2.770571e-06 0.000000e+00 6.003303e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 981 + CG_Lyso_123 NE1_Lyso_126 1 0.000000e+00 3.025125e-06 ; 0.346786 -3.025125e-06 0.000000e+00 7.032042e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 951 983 + CG_Lyso_123 CE2_Lyso_126 1 0.000000e+00 7.162620e-06 ; 0.372611 -7.162620e-06 0.000000e+00 3.391252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 984 + CG_Lyso_123 CE3_Lyso_126 1 0.000000e+00 7.236647e-06 ; 0.372931 -7.236647e-06 0.000000e+00 3.660732e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 985 + CG_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 7.554492e-06 ; 0.374269 -7.554492e-06 0.000000e+00 5.083362e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 986 + CG_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 7.627145e-06 ; 0.374568 -7.627145e-06 0.000000e+00 5.479525e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 987 + CG_Lyso_123 CH2_Lyso_126 1 0.000000e+00 7.612117e-06 ; 0.374506 -7.612117e-06 0.000000e+00 5.395122e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 951 988 CD_Lyso_123 C_Lyso_123 1 0.000000e+00 6.534672e-06 ; 0.369773 -6.534672e-06 2.726406e-01 7.000938e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 955 CD_Lyso_123 O_Lyso_123 1 0.000000e+00 1.645666e-06 ; 0.329631 -1.645666e-06 5.861547e-02 1.105290e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 956 - CD_Lyso_123 N_Lyso_124 1 0.000000e+00 2.588440e-06 ; 0.342310 -2.588440e-06 6.317500e-06 8.783238e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 957 - CD_Lyso_123 CA_Lyso_125 1 0.000000e+00 6.421465e-06 ; 0.369235 -6.421465e-06 1.001415e-03 1.354816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 967 + CD_Lyso_123 N_Lyso_124 1 0.000000e+00 1.336811e-06 ; 0.323971 -1.336811e-06 6.317500e-06 8.783238e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 957 + CD_Lyso_123 CA_Lyso_124 1 0.000000e+00 8.488016e-06 ; 0.377921 -8.488016e-06 0.000000e+00 5.755593e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 958 + CD_Lyso_123 CB_Lyso_124 1 0.000000e+00 7.371477e-06 ; 0.373505 -7.371477e-06 0.000000e+00 4.207770e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 959 + CD_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.942368e-06 ; 0.345986 -2.942368e-06 0.000000e+00 1.134502e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 960 + CD_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.086776e-06 ; 0.372281 -7.086776e-06 0.000000e+00 3.135717e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 961 + CD_Lyso_123 CE_Lyso_124 1 0.000000e+00 7.412457e-06 ; 0.373677 -7.412457e-06 0.000000e+00 4.389705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 962 + CD_Lyso_123 NZ_Lyso_124 1 0.000000e+00 2.975527e-06 ; 0.346309 -2.975527e-06 0.000000e+00 3.735265e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 952 963 + CD_Lyso_123 C_Lyso_124 1 0.000000e+00 8.026297e-07 ; 0.310487 -8.026297e-07 0.000000e+00 6.613990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 964 + CD_Lyso_123 O_Lyso_124 1 0.000000e+00 5.364309e-07 ; 0.300234 -5.364309e-07 0.000000e+00 2.112102e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 965 + CD_Lyso_123 N_Lyso_125 1 0.000000e+00 1.551212e-06 ; 0.328012 -1.551212e-06 0.000000e+00 1.736847e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 966 + CD_Lyso_123 CA_Lyso_125 1 0.000000e+00 5.695620e-06 ; 0.365563 -5.695620e-06 1.001415e-03 1.354816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 967 CD_Lyso_123 CB_Lyso_125 1 0.000000e+00 8.528372e-06 ; 0.378070 -8.528372e-06 8.875427e-03 1.666118e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 968 CD_Lyso_123 CG_Lyso_125 1 1.429834e-03 3.564454e-06 ; 0.368229 1.433898e-01 3.597292e-01 2.278618e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 969 CD_Lyso_123 CD_Lyso_125 1 1.533252e-03 3.250003e-06 ; 0.358409 1.808353e-01 6.893109e-01 2.124121e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 970 @@ -52046,12 +58852,33 @@ NE2_Lyso_122 NZ_Lyso_124 1 0.000000e+00 5.030225e-06 ; 0.361798 -5.030225e- CD_Lyso_123 CZ_Lyso_125 1 1.793955e-03 4.440978e-06 ; 0.367800 1.811693e-01 3.836762e-01 1.174729e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 972 CD_Lyso_123 NH1_Lyso_125 1 9.843952e-04 1.170542e-06 ; 0.325489 2.069626e-01 4.990453e-01 9.301627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 973 CD_Lyso_123 NH2_Lyso_125 1 9.843952e-04 1.170542e-06 ; 0.325489 2.069626e-01 4.990453e-01 9.301627e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 952 974 + CD_Lyso_123 C_Lyso_125 1 0.000000e+00 2.801009e-06 ; 0.344569 -2.801009e-06 0.000000e+00 2.398742e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 975 + CD_Lyso_123 O_Lyso_125 1 0.000000e+00 5.614855e-07 ; 0.301378 -5.614855e-07 0.000000e+00 9.676673e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 952 976 + CD_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.490271e-05 ; 0.396070 -1.490271e-05 0.000000e+00 3.643807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 952 978 + CD_Lyso_123 CB_Lyso_126 1 0.000000e+00 7.333963e-06 ; 0.373346 -7.333963e-06 0.000000e+00 4.047842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 952 979 + CD_Lyso_123 CD1_Lyso_126 1 0.000000e+00 3.036068e-06 ; 0.346891 -3.036068e-06 0.000000e+00 4.335167e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 981 + CD_Lyso_123 NE1_Lyso_126 1 0.000000e+00 2.370559e-06 ; 0.339811 -2.370559e-06 0.000000e+00 5.268952e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 952 983 + CD_Lyso_123 CE2_Lyso_126 1 0.000000e+00 2.843071e-06 ; 0.344997 -2.843071e-06 0.000000e+00 2.666710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 984 + CD_Lyso_123 CE3_Lyso_126 1 0.000000e+00 2.971859e-06 ; 0.346273 -2.971859e-06 0.000000e+00 3.688050e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 985 + CD_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 3.126737e-06 ; 0.347742 -3.126737e-06 0.000000e+00 5.446865e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 986 + CD_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 1.324072e-06 ; 0.323712 -1.324072e-06 0.000000e+00 5.615567e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 987 + CD_Lyso_123 CH2_Lyso_126 1 0.000000e+00 1.261910e-06 ; 0.322418 -1.261910e-06 0.000000e+00 5.614242e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 988 + CD_Lyso_123 CG_Lyso_127 1 0.000000e+00 2.669347e-06 ; 0.343189 -2.669347e-06 0.000000e+00 1.721947e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 952 994 + CD_Lyso_123 OD1_Lyso_127 1 0.000000e+00 6.776633e-07 ; 0.306138 -6.776633e-07 0.000000e+00 1.562062e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 952 995 + CD_Lyso_123 OD2_Lyso_127 1 0.000000e+00 6.776633e-07 ; 0.306138 -6.776633e-07 0.000000e+00 1.562062e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 952 996 OE1_Lyso_123 OE1_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 953 OE1_Lyso_123 C_Lyso_123 1 0.000000e+00 1.263313e-05 ; 0.390654 -1.263313e-05 6.272061e-02 3.964794e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 955 OE1_Lyso_123 O_Lyso_123 1 0.000000e+00 2.937068e-06 ; 0.345934 -2.937068e-06 1.241562e-01 1.223267e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 956 -OE1_Lyso_123 CD_Lyso_124 1 0.000000e+00 3.601152e-06 ; 0.351860 -3.601152e-06 9.985000e-06 1.715310e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 961 -OE1_Lyso_123 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 965 -OE1_Lyso_123 CA_Lyso_125 1 0.000000e+00 5.869708e-06 ; 0.366481 -5.869708e-06 2.872500e-06 5.679735e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 967 +OE1_Lyso_123 N_Lyso_124 1 0.000000e+00 8.245155e-07 ; 0.311184 -8.245155e-07 0.000000e+00 1.282192e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 957 +OE1_Lyso_123 CA_Lyso_124 1 0.000000e+00 2.801320e-06 ; 0.344572 -2.801320e-06 0.000000e+00 8.653550e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 958 +OE1_Lyso_123 CB_Lyso_124 1 0.000000e+00 2.088127e-06 ; 0.336238 -2.088127e-06 0.000000e+00 1.823005e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 959 +OE1_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.302866e-06 ; 0.338992 -2.302866e-06 0.000000e+00 3.660112e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 960 +OE1_Lyso_123 CD_Lyso_124 1 0.000000e+00 2.069367e-06 ; 0.335985 -2.069367e-06 9.985000e-06 1.715310e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 961 +OE1_Lyso_123 CE_Lyso_124 1 0.000000e+00 2.225503e-06 ; 0.338028 -2.225503e-06 0.000000e+00 2.847345e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 962 +OE1_Lyso_123 NZ_Lyso_124 1 0.000000e+00 8.911686e-07 ; 0.313206 -8.911686e-07 0.000000e+00 2.402887e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 953 963 +OE1_Lyso_123 C_Lyso_124 1 0.000000e+00 9.068939e-07 ; 0.313663 -9.068939e-07 0.000000e+00 2.712320e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 964 +OE1_Lyso_123 O_Lyso_124 1 0.000000e+00 5.210055e-06 ; 0.362858 -5.210055e-06 0.000000e+00 4.551913e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 965 +OE1_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.922327e-06 ; 0.333928 -1.922327e-06 2.872500e-06 5.679735e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 967 OE1_Lyso_123 CB_Lyso_125 1 0.000000e+00 1.295261e-05 ; 0.391468 -1.295261e-05 1.688105e-02 9.013752e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 968 OE1_Lyso_123 CG_Lyso_125 1 2.412741e-03 7.923136e-06 ; 0.385536 1.836810e-01 4.683638e-01 1.366364e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 969 OE1_Lyso_123 CD_Lyso_125 1 4.140221e-04 2.193049e-07 ; 0.284449 1.954064e-01 6.597504e-01 1.535939e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 970 @@ -52059,10 +58886,22 @@ OE1_Lyso_123 NE_Lyso_125 1 3.060684e-04 1.106879e-07 ; 0.266919 2.115810e- OE1_Lyso_123 CZ_Lyso_125 1 7.663115e-04 7.499223e-07 ; 0.315090 1.957647e-01 5.110855e-01 1.181662e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 972 OE1_Lyso_123 NH1_Lyso_125 1 1.731542e-04 3.589291e-08 ; 0.243274 2.088321e-01 5.035220e-01 9.053465e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 973 OE1_Lyso_123 NH2_Lyso_125 1 1.731542e-04 3.589291e-08 ; 0.243274 2.088321e-01 5.035220e-01 9.053465e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 953 974 -OE1_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 976 -OE1_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 990 -OE1_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 995 -OE1_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 996 +OE1_Lyso_123 O_Lyso_125 1 0.000000e+00 8.436297e-06 ; 0.377728 -8.436297e-06 0.000000e+00 2.084217e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 976 +OE1_Lyso_123 CA_Lyso_126 1 0.000000e+00 4.655829e-06 ; 0.359473 -4.655829e-06 0.000000e+00 3.178865e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 953 978 +OE1_Lyso_123 CB_Lyso_126 1 0.000000e+00 2.275332e-06 ; 0.338652 -2.275332e-06 0.000000e+00 3.347202e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 953 979 +OE1_Lyso_123 CG_Lyso_126 1 0.000000e+00 8.618585e-07 ; 0.312334 -8.618585e-07 0.000000e+00 1.899325e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 980 +OE1_Lyso_123 CD1_Lyso_126 1 0.000000e+00 9.635926e-07 ; 0.315252 -9.635926e-07 0.000000e+00 4.247732e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 981 +OE1_Lyso_123 CD2_Lyso_126 1 0.000000e+00 8.589321e-07 ; 0.312246 -8.589321e-07 0.000000e+00 1.855857e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 982 +OE1_Lyso_123 NE1_Lyso_126 1 0.000000e+00 7.441651e-07 ; 0.308536 -7.441651e-07 0.000000e+00 4.738187e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 953 983 +OE1_Lyso_123 CE2_Lyso_126 1 0.000000e+00 9.214301e-07 ; 0.314079 -9.214301e-07 0.000000e+00 3.042895e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 984 +OE1_Lyso_123 CE3_Lyso_126 1 0.000000e+00 9.412306e-07 ; 0.314636 -9.412306e-07 0.000000e+00 3.558947e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 985 +OE1_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 9.894214e-07 ; 0.315948 -9.894214e-07 0.000000e+00 5.210803e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 986 +OE1_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 8.472134e-07 ; 0.311889 -8.472134e-07 0.000000e+00 5.684377e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 987 +OE1_Lyso_123 CH2_Lyso_126 1 0.000000e+00 9.953963e-07 ; 0.316106 -9.953963e-07 0.000000e+00 5.463042e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 988 +OE1_Lyso_123 O_Lyso_126 1 0.000000e+00 3.153694e-06 ; 0.347991 -3.153694e-06 0.000000e+00 2.014630e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 953 990 +OE1_Lyso_123 CG_Lyso_127 1 0.000000e+00 8.488764e-07 ; 0.311940 -8.488764e-07 0.000000e+00 1.713930e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 953 994 +OE1_Lyso_123 OD1_Lyso_127 1 0.000000e+00 5.647528e-06 ; 0.365304 -5.647528e-06 0.000000e+00 6.122903e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 953 995 +OE1_Lyso_123 OD2_Lyso_127 1 0.000000e+00 5.647528e-06 ; 0.365304 -5.647528e-06 0.000000e+00 6.122903e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 953 996 OE1_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 953 998 OE1_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1004 OE1_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1005 @@ -52110,7 +58949,17 @@ OE1_Lyso_123 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e- OE1_Lyso_123 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 953 1284 NE2_Lyso_123 C_Lyso_123 1 0.000000e+00 7.454785e-06 ; 0.373855 -7.454785e-06 4.365758e-02 2.067799e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 955 NE2_Lyso_123 O_Lyso_123 1 0.000000e+00 6.343989e-06 ; 0.368862 -6.343989e-06 1.729540e-02 3.314945e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 956 -NE2_Lyso_123 CA_Lyso_125 1 0.000000e+00 1.432322e-05 ; 0.394763 -1.432322e-05 7.746750e-05 2.122281e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 967 +NE2_Lyso_123 N_Lyso_124 1 0.000000e+00 1.147985e-06 ; 0.319886 -1.147985e-06 0.000000e+00 2.209002e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 957 +NE2_Lyso_123 CA_Lyso_124 1 0.000000e+00 7.780410e-06 ; 0.375189 -7.780410e-06 0.000000e+00 2.650039e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 958 +NE2_Lyso_123 CB_Lyso_124 1 0.000000e+00 7.488476e-06 ; 0.373995 -7.488476e-06 0.000000e+00 4.765400e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 959 +NE2_Lyso_123 CG_Lyso_124 1 0.000000e+00 4.095354e-06 ; 0.355651 -4.095354e-06 0.000000e+00 9.180435e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 960 +NE2_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.496667e-06 ; 0.374029 -7.496667e-06 0.000000e+00 4.805910e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 961 +NE2_Lyso_123 CE_Lyso_124 1 0.000000e+00 1.083318e-05 ; 0.385682 -1.083318e-05 0.000000e+00 6.224440e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 962 +NE2_Lyso_123 NZ_Lyso_124 1 0.000000e+00 3.059211e-06 ; 0.347110 -3.059211e-06 0.000000e+00 4.628332e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 954 963 +NE2_Lyso_123 C_Lyso_124 1 0.000000e+00 1.338605e-06 ; 0.324007 -1.338605e-06 0.000000e+00 1.001705e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 964 +NE2_Lyso_123 O_Lyso_124 1 0.000000e+00 2.326059e-06 ; 0.339275 -2.326059e-06 0.000000e+00 2.066600e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 965 +NE2_Lyso_123 N_Lyso_125 1 0.000000e+00 1.638677e-06 ; 0.329514 -1.638677e-06 0.000000e+00 2.546722e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 966 +NE2_Lyso_123 CA_Lyso_125 1 0.000000e+00 8.494423e-06 ; 0.377944 -8.494423e-06 7.746750e-05 2.122281e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 967 NE2_Lyso_123 CB_Lyso_125 1 0.000000e+00 8.080439e-06 ; 0.376374 -8.080439e-06 2.360965e-03 2.179021e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 968 NE2_Lyso_123 CG_Lyso_125 1 0.000000e+00 6.393681e-06 ; 0.369102 -6.393681e-06 5.805546e-02 2.851003e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 969 NE2_Lyso_123 CD_Lyso_125 1 1.183563e-03 2.844675e-06 ; 0.365994 1.231090e-01 3.327218e-01 3.113599e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 970 @@ -52118,6 +58967,24 @@ NE2_Lyso_123 NE_Lyso_125 1 2.733551e-04 2.290494e-07 ; 0.307044 8.155776e- NE2_Lyso_123 CZ_Lyso_125 1 3.157228e-04 2.847667e-07 ; 0.310835 8.751100e-02 1.100528e-01 2.043027e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 972 NE2_Lyso_123 NH1_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e-01 4.085062e-01 1.368545e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 973 NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e-01 4.085062e-01 1.368545e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 954 974 +NE2_Lyso_123 C_Lyso_125 1 0.000000e+00 3.131592e-06 ; 0.347787 -3.131592e-06 0.000000e+00 5.534107e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 975 +NE2_Lyso_123 O_Lyso_125 1 0.000000e+00 2.316261e-06 ; 0.339156 -2.316261e-06 0.000000e+00 1.270805e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 954 976 +NE2_Lyso_123 CA_Lyso_126 1 0.000000e+00 7.700754e-06 ; 0.374867 -7.700754e-06 0.000000e+00 7.191962e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 978 +NE2_Lyso_123 CB_Lyso_126 1 0.000000e+00 5.440163e-06 ; 0.364167 -5.440163e-06 0.000000e+00 5.757362e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 979 +NE2_Lyso_123 CG_Lyso_126 1 0.000000e+00 2.941893e-06 ; 0.345981 -2.941893e-06 0.000000e+00 3.431842e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 980 +NE2_Lyso_123 CD1_Lyso_126 1 0.000000e+00 4.552606e-06 ; 0.358802 -4.552606e-06 0.000000e+00 6.954777e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 981 +NE2_Lyso_123 CD2_Lyso_126 1 0.000000e+00 2.940988e-06 ; 0.345972 -2.940988e-06 0.000000e+00 3.424027e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 982 +NE2_Lyso_123 NE1_Lyso_126 1 0.000000e+00 3.545841e-06 ; 0.351407 -3.545841e-06 0.000000e+00 8.464695e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 954 983 +NE2_Lyso_123 CE2_Lyso_126 1 0.000000e+00 2.310093e-06 ; 0.339080 -2.310093e-06 0.000000e+00 5.965150e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 984 +NE2_Lyso_123 CE3_Lyso_126 1 0.000000e+00 3.632127e-06 ; 0.352111 -3.632127e-06 0.000000e+00 6.294290e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 985 +NE2_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 4.266356e-06 ; 0.356866 -4.266356e-06 0.000000e+00 8.371845e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 986 +NE2_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 4.741012e-06 ; 0.360017 -4.741012e-06 0.000000e+00 9.279247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 987 +NE2_Lyso_123 CH2_Lyso_126 1 0.000000e+00 3.981062e-06 ; 0.354813 -3.981062e-06 0.000000e+00 9.089825e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 988 +NE2_Lyso_123 CA_Lyso_127 1 0.000000e+00 1.417040e-05 ; 0.394411 -1.417040e-05 0.000000e+00 2.532602e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 954 992 +NE2_Lyso_123 CB_Lyso_127 1 0.000000e+00 7.200503e-06 ; 0.372775 -7.200503e-06 0.000000e+00 3.538807e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 954 993 +NE2_Lyso_123 CG_Lyso_127 1 0.000000e+00 3.069976e-06 ; 0.347212 -3.069976e-06 0.000000e+00 4.738527e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 954 994 +NE2_Lyso_123 OD1_Lyso_127 1 0.000000e+00 7.663614e-07 ; 0.309293 -7.663614e-07 0.000000e+00 3.729955e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 954 995 +NE2_Lyso_123 OD2_Lyso_127 1 0.000000e+00 7.663614e-07 ; 0.309293 -7.663614e-07 0.000000e+00 3.729955e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 954 996 C_Lyso_123 CG_Lyso_124 1 0.000000e+00 2.939193e-06 ; 0.345955 -2.939193e-06 9.999877e-01 9.996247e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 960 C_Lyso_123 CD_Lyso_124 1 0.000000e+00 2.524340e-06 ; 0.341596 -2.524340e-06 9.878500e-01 4.067558e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 961 C_Lyso_123 CE_Lyso_124 1 0.000000e+00 2.519873e-06 ; 0.341545 -2.519873e-06 1.510781e-01 7.685704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 962 @@ -52132,12 +58999,19 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- C_Lyso_123 CZ_Lyso_125 1 0.000000e+00 3.833022e-05 ; 0.428511 -3.833022e-05 7.603710e-03 2.677305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 972 C_Lyso_123 NH1_Lyso_125 1 0.000000e+00 1.548620e-06 ; 0.327966 -1.548620e-06 1.540262e-03 1.835875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 973 C_Lyso_123 NH2_Lyso_125 1 0.000000e+00 1.548620e-06 ; 0.327966 -1.548620e-06 1.540262e-03 1.835875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 974 + C_Lyso_123 C_Lyso_125 1 0.000000e+00 1.313365e-06 ; 0.323493 -1.313365e-06 0.000000e+00 2.427473e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 975 + C_Lyso_123 O_Lyso_125 1 0.000000e+00 4.836382e-07 ; 0.297653 -4.836382e-07 0.000000e+00 2.277697e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 955 976 + C_Lyso_123 N_Lyso_126 1 0.000000e+00 1.554254e-06 ; 0.328065 -1.554254e-06 0.000000e+00 1.759920e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 955 977 + C_Lyso_123 CA_Lyso_126 1 0.000000e+00 1.454392e-05 ; 0.395267 -1.454392e-05 0.000000e+00 3.044022e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 955 978 + C_Lyso_123 CB_Lyso_126 1 0.000000e+00 7.183508e-06 ; 0.372702 -7.183508e-06 0.000000e+00 3.465215e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 955 979 + C_Lyso_123 CD1_Lyso_126 1 0.000000e+00 2.934358e-06 ; 0.345907 -2.934358e-06 0.000000e+00 3.355767e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 955 981 + C_Lyso_123 NE1_Lyso_126 1 0.000000e+00 2.242121e-06 ; 0.338237 -2.242121e-06 0.000000e+00 3.445632e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 955 983 O_Lyso_123 O_Lyso_123 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 956 O_Lyso_123 CB_Lyso_124 1 0.000000e+00 1.369224e-06 ; 0.324618 -1.369224e-06 1.000000e+00 9.999469e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 959 O_Lyso_123 CG_Lyso_124 1 0.000000e+00 3.192372e-06 ; 0.348345 -3.192372e-06 9.999618e-01 6.371526e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 960 O_Lyso_123 CD_Lyso_124 1 0.000000e+00 7.524056e-06 ; 0.374143 -7.524056e-06 2.769631e-01 1.505566e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 961 O_Lyso_123 CE_Lyso_124 1 0.000000e+00 3.170893e-06 ; 0.348149 -3.170893e-06 5.229797e-02 3.726185e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 962 - O_Lyso_123 NZ_Lyso_124 1 0.000000e+00 7.615930e-07 ; 0.309132 -7.615930e-07 1.018105e-03 9.372815e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 956 963 + O_Lyso_123 NZ_Lyso_124 1 0.000000e+00 7.177144e-07 ; 0.307607 -7.177144e-07 1.018105e-03 9.372815e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 956 963 O_Lyso_123 C_Lyso_124 1 0.000000e+00 6.474314e-07 ; 0.304976 -6.474314e-07 1.000000e+00 9.795378e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 964 O_Lyso_123 O_Lyso_124 1 0.000000e+00 7.748053e-06 ; 0.375059 -7.748053e-06 9.999820e-01 8.632235e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 965 O_Lyso_123 N_Lyso_125 1 0.000000e+00 1.108879e-06 ; 0.318963 -1.108879e-06 1.000000e+00 5.884351e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 966 @@ -52149,10 +59023,21 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- O_Lyso_123 CZ_Lyso_125 1 0.000000e+00 1.127796e-06 ; 0.319413 -1.127796e-06 2.049182e-02 9.862307e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 972 O_Lyso_123 NH1_Lyso_125 1 0.000000e+00 1.143724e-06 ; 0.319786 -1.143724e-06 1.428516e-02 9.101010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 973 O_Lyso_123 NH2_Lyso_125 1 0.000000e+00 1.143724e-06 ; 0.319786 -1.143724e-06 1.428516e-02 9.101010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 974 - O_Lyso_123 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 976 - O_Lyso_123 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 990 - O_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 995 - O_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 996 + O_Lyso_123 C_Lyso_125 1 0.000000e+00 4.241632e-07 ; 0.294416 -4.241632e-07 0.000000e+00 1.673605e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 975 + O_Lyso_123 O_Lyso_125 1 0.000000e+00 6.885219e-06 ; 0.371387 -6.885219e-06 0.000000e+00 7.309895e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 976 + O_Lyso_123 N_Lyso_126 1 0.000000e+00 5.343335e-07 ; 0.300136 -5.343335e-07 0.000000e+00 3.024582e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 956 977 + O_Lyso_123 CA_Lyso_126 1 0.000000e+00 4.945777e-06 ; 0.361287 -4.945777e-06 0.000000e+00 5.019067e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 956 978 + O_Lyso_123 CB_Lyso_126 1 0.000000e+00 2.397667e-06 ; 0.340133 -2.397667e-06 0.000000e+00 4.978870e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 956 979 + O_Lyso_123 CD1_Lyso_126 1 0.000000e+00 9.311890e-07 ; 0.314355 -9.311890e-07 0.000000e+00 6.164205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 981 + O_Lyso_123 NE1_Lyso_126 1 0.000000e+00 1.346813e-06 ; 0.324172 -1.346813e-06 0.000000e+00 6.668902e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 956 983 + O_Lyso_123 CE2_Lyso_126 1 0.000000e+00 9.436991e-07 ; 0.314704 -9.436991e-07 0.000000e+00 3.629135e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 984 + O_Lyso_123 CE3_Lyso_126 1 0.000000e+00 8.901488e-07 ; 0.313176 -8.901488e-07 0.000000e+00 2.375772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 985 + O_Lyso_123 CZ2_Lyso_126 1 0.000000e+00 9.017778e-07 ; 0.313515 -9.017778e-07 0.000000e+00 2.604725e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 986 + O_Lyso_123 CZ3_Lyso_126 1 0.000000e+00 9.029099e-07 ; 0.313548 -9.029099e-07 0.000000e+00 2.628160e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 987 + O_Lyso_123 CH2_Lyso_126 1 0.000000e+00 8.728472e-07 ; 0.312664 -8.728472e-07 0.000000e+00 2.071842e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 956 988 + O_Lyso_123 O_Lyso_126 1 0.000000e+00 3.398059e-06 ; 0.350162 -3.398059e-06 0.000000e+00 3.432727e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 956 990 + O_Lyso_123 OD1_Lyso_127 1 0.000000e+00 2.500412e-06 ; 0.341325 -2.500412e-06 0.000000e+00 1.749062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 956 995 + O_Lyso_123 OD2_Lyso_127 1 0.000000e+00 2.500412e-06 ; 0.341325 -2.500412e-06 0.000000e+00 1.749062e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 956 996 O_Lyso_123 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 956 998 O_Lyso_123 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 1004 O_Lyso_123 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 956 1005 @@ -52205,11 +59090,10 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- N_Lyso_124 CB_Lyso_125 1 1.880080e-03 1.107640e-05 ; 0.424982 7.978001e-02 9.654528e-01 2.079753e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 968 N_Lyso_124 CG_Lyso_125 1 2.138646e-03 1.056397e-05 ; 0.412681 1.082407e-01 9.134805e-01 1.137980e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 969 N_Lyso_124 CD_Lyso_125 1 2.566579e-03 1.699761e-05 ; 0.433350 9.688611e-02 3.711595e-02 5.752890e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 957 970 - N_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.014376e-06 ; 0.316604 -1.014376e-06 5.095000e-04 2.374450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 957 971 - N_Lyso_124 CZ_Lyso_125 1 0.000000e+00 2.777697e-06 ; 0.344329 -2.777697e-06 5.845000e-06 3.244050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 972 - N_Lyso_124 C_Lyso_125 1 0.000000e+00 1.959709e-06 ; 0.334464 -1.959709e-06 1.196250e-05 4.041608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 975 - N_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.553301e-06 ; 0.328048 -1.553301e-06 1.184572e-03 4.822750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 982 - N_Lyso_124 NE1_Lyso_126 1 0.000000e+00 1.382659e-06 ; 0.324882 -1.382659e-06 3.789675e-04 1.166052e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 957 983 + N_Lyso_124 C_Lyso_125 1 0.000000e+00 8.552533e-07 ; 0.312134 -8.552533e-07 1.196250e-05 4.041608e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 975 + N_Lyso_124 O_Lyso_125 1 0.000000e+00 2.320880e-07 ; 0.279987 -2.320880e-07 0.000000e+00 1.922138e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 957 976 + N_Lyso_124 N_Lyso_126 1 0.000000e+00 9.404483e-07 ; 0.314614 -9.404483e-07 0.000000e+00 2.344945e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 957 977 + N_Lyso_124 CA_Lyso_126 1 0.000000e+00 7.779117e-06 ; 0.375184 -7.779117e-06 0.000000e+00 1.718682e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 957 978 N_Lyso_124 CE2_Lyso_126 1 3.086808e-03 1.539042e-05 ; 0.413324 1.547778e-01 2.832066e-02 3.150975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 984 N_Lyso_124 CE3_Lyso_126 1 3.784409e-03 1.811472e-05 ; 0.410524 1.976535e-01 6.462706e-02 3.028400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 985 N_Lyso_124 CZ2_Lyso_126 1 4.822271e-03 2.069136e-05 ; 0.403109 2.809662e-01 3.211116e-01 7.040775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 957 986 @@ -52238,15 +59122,27 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CA_Lyso_124 CZ2_Lyso_126 1 8.736724e-04 8.636975e-07 ; 0.315623 2.209406e-01 9.999948e-01 1.424305e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 986 CA_Lyso_124 CZ3_Lyso_126 1 1.261679e-03 1.849205e-06 ; 0.337033 2.152051e-01 9.997434e-01 1.590105e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 987 CA_Lyso_124 CH2_Lyso_126 1 1.007859e-03 1.062823e-06 ; 0.319039 2.389342e-01 9.999823e-01 1.007456e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 988 + CA_Lyso_124 C_Lyso_126 1 0.000000e+00 5.721401e-06 ; 0.365700 -5.721401e-06 0.000000e+00 1.636151e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 989 + CA_Lyso_124 O_Lyso_126 1 0.000000e+00 2.338491e-06 ; 0.339426 -2.338491e-06 0.000000e+00 2.274916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 958 990 + CA_Lyso_124 N_Lyso_127 1 0.000000e+00 8.256557e-06 ; 0.377051 -8.256557e-06 0.000000e+00 2.595867e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 958 991 + CA_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.580553e-05 ; 0.414613 -2.580553e-05 0.000000e+00 1.109931e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 958 992 + CA_Lyso_124 CB_Lyso_127 1 0.000000e+00 1.457243e-05 ; 0.395331 -1.457243e-05 0.000000e+00 1.005068e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 958 993 + CA_Lyso_124 CG_Lyso_127 1 0.000000e+00 4.785948e-06 ; 0.360300 -4.785948e-06 0.000000e+00 5.942237e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 958 994 + CA_Lyso_124 OD1_Lyso_127 1 0.000000e+00 3.880167e-06 ; 0.354055 -3.880167e-06 0.000000e+00 3.947755e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 958 995 + CA_Lyso_124 OD2_Lyso_127 1 0.000000e+00 3.880167e-06 ; 0.354055 -3.880167e-06 0.000000e+00 3.947755e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 958 996 + CA_Lyso_124 O_Lyso_127 1 0.000000e+00 4.255732e-06 ; 0.356792 -4.255732e-06 0.000000e+00 1.692657e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 958 998 CB_Lyso_124 NZ_Lyso_124 1 0.000000e+00 3.162157e-05 ; 0.421695 -3.162157e-05 9.997910e-01 9.988186e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 959 963 CB_Lyso_124 CA_Lyso_125 1 0.000000e+00 8.846859e-05 ; 0.459444 -8.846859e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 967 CB_Lyso_124 CB_Lyso_125 1 0.000000e+00 2.692675e-04 ; 0.504098 -2.692675e-04 1.097246e-02 5.215008e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 968 CB_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.203616e-05 ; 0.451644 -7.203616e-05 1.878423e-01 1.532218e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 969 CB_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.099052e-05 ; 0.430914 -4.099052e-05 2.341217e-02 2.616410e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 970 - CB_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.272819e-06 ; 0.356911 -4.272819e-06 1.029547e-03 2.977730e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 971 + CB_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.083950e-06 ; 0.355569 -4.083950e-06 1.029547e-03 2.977730e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 971 CB_Lyso_124 CZ_Lyso_125 1 0.000000e+00 6.722528e-06 ; 0.370647 -6.722528e-06 1.991062e-03 2.974358e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 972 - CB_Lyso_124 N_Lyso_126 1 0.000000e+00 5.859375e-06 ; 0.366427 -5.859375e-06 8.222500e-06 7.322670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 977 - CB_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.730844e-05 ; 0.416573 -2.730844e-05 8.532125e-04 1.019967e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 978 + CB_Lyso_124 C_Lyso_125 1 0.000000e+00 6.402063e-06 ; 0.369142 -6.402063e-06 0.000000e+00 5.661525e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 975 + CB_Lyso_124 O_Lyso_125 1 0.000000e+00 1.928732e-06 ; 0.334020 -1.928732e-06 0.000000e+00 2.452378e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 976 + CB_Lyso_124 N_Lyso_126 1 0.000000e+00 2.956638e-06 ; 0.346125 -2.956638e-06 8.222500e-06 7.322670e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 977 + CB_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.476040e-05 ; 0.413187 -2.476040e-05 8.532125e-04 1.019967e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 978 + CB_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.067510e-05 ; 0.385210 -1.067510e-05 0.000000e+00 5.004456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 979 CB_Lyso_124 CG_Lyso_126 1 6.338495e-03 6.058402e-05 ; 0.460676 1.657885e-01 3.092763e-01 1.273084e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 980 CB_Lyso_124 CD1_Lyso_126 1 3.703104e-03 2.684925e-05 ; 0.439941 1.276849e-01 6.556925e-01 5.618763e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 981 CB_Lyso_124 CD2_Lyso_126 1 4.259498e-03 2.026700e-05 ; 0.410115 2.238038e-01 9.894063e-01 1.333683e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 982 @@ -52256,14 +59152,31 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CB_Lyso_124 CZ2_Lyso_126 1 6.669414e-04 5.541020e-07 ; 0.306608 2.006899e-01 9.999930e-01 2.102988e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 986 CB_Lyso_124 CZ3_Lyso_126 1 3.133034e-03 1.148545e-05 ; 0.392673 2.136594e-01 9.408862e-01 1.541669e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 987 CB_Lyso_124 CH2_Lyso_126 1 1.319994e-03 1.924756e-06 ; 0.336745 2.263124e-01 9.956030e-01 1.278791e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 988 + CB_Lyso_124 C_Lyso_126 1 0.000000e+00 3.274700e-06 ; 0.349085 -3.274700e-06 0.000000e+00 1.923932e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 989 + CB_Lyso_124 O_Lyso_126 1 0.000000e+00 2.511902e-06 ; 0.341455 -2.511902e-06 0.000000e+00 2.737893e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 990 + CB_Lyso_124 N_Lyso_127 1 0.000000e+00 4.073658e-06 ; 0.355494 -4.073658e-06 0.000000e+00 2.923682e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 959 991 + CB_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.609210e-05 ; 0.398613 -1.609210e-05 0.000000e+00 1.459510e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 959 992 + CB_Lyso_124 CB_Lyso_127 1 0.000000e+00 1.963540e-05 ; 0.405278 -1.963540e-05 0.000000e+00 9.961415e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 993 + CB_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.989773e-06 ; 0.354878 -3.989773e-06 0.000000e+00 8.149577e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 994 + CB_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.965234e-06 ; 0.334542 -1.965234e-06 0.000000e+00 5.489485e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 959 995 + CB_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.965234e-06 ; 0.334542 -1.965234e-06 0.000000e+00 5.489485e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 959 996 + CB_Lyso_124 O_Lyso_127 1 0.000000e+00 2.067401e-06 ; 0.335958 -2.067401e-06 0.000000e+00 1.704402e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 959 998 + CB_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.606266e-05 ; 0.398552 -1.606266e-05 0.000000e+00 1.876837e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 959 1002 + CB_Lyso_124 CD_Lyso_128 1 0.000000e+00 6.424846e-06 ; 0.369251 -6.424846e-06 0.000000e+00 1.582705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 959 1003 CG_Lyso_124 O_Lyso_124 1 0.000000e+00 3.141266e-05 ; 0.421462 -3.141266e-05 9.999805e-01 9.658661e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 965 CG_Lyso_124 N_Lyso_125 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 6.622155e-01 9.924259e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 966 CG_Lyso_124 CA_Lyso_125 1 0.000000e+00 4.197303e-04 ; 0.523095 -4.197303e-04 7.962237e-03 8.173034e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 967 - CG_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.902746e-05 ; 0.404217 -1.902746e-05 7.164050e-04 6.728396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 969 - CG_Lyso_124 CZ_Lyso_125 1 0.000000e+00 1.088771e-05 ; 0.385844 -1.088771e-05 2.676500e-05 2.953563e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 972 - CG_Lyso_124 NH1_Lyso_125 1 0.000000e+00 3.965719e-06 ; 0.354699 -3.965719e-06 8.654250e-04 1.449107e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 973 - CG_Lyso_124 NH2_Lyso_125 1 0.000000e+00 3.965719e-06 ; 0.354699 -3.965719e-06 8.654250e-04 1.449107e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 974 - CG_Lyso_124 CG_Lyso_126 1 0.000000e+00 6.580945e-06 ; 0.369991 -6.580945e-06 2.428750e-05 9.609235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 980 + CG_Lyso_124 CB_Lyso_125 1 0.000000e+00 1.335281e-05 ; 0.392462 -1.335281e-05 0.000000e+00 1.484219e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 968 + CG_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.737852e-05 ; 0.401175 -1.737852e-05 7.164050e-04 6.728396e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 969 + CG_Lyso_124 CD_Lyso_125 1 0.000000e+00 9.387244e-06 ; 0.381105 -9.387244e-06 0.000000e+00 2.100526e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 970 + CG_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.245430e-06 ; 0.356719 -4.245430e-06 0.000000e+00 3.969160e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 971 + CG_Lyso_124 CZ_Lyso_125 1 0.000000e+00 7.028838e-06 ; 0.372026 -7.028838e-06 2.676500e-05 2.953563e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 972 + CG_Lyso_124 C_Lyso_125 1 0.000000e+00 6.229428e-06 ; 0.368302 -6.229428e-06 0.000000e+00 2.463299e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 975 + CG_Lyso_124 O_Lyso_125 1 0.000000e+00 3.302100e-06 ; 0.349327 -3.302100e-06 0.000000e+00 1.729205e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 976 + CG_Lyso_124 N_Lyso_126 1 0.000000e+00 2.829579e-06 ; 0.344861 -2.829579e-06 0.000000e+00 3.688612e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 977 + CG_Lyso_124 CA_Lyso_126 1 0.000000e+00 2.464564e-05 ; 0.413027 -2.464564e-05 0.000000e+00 8.922915e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 978 + CG_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.230353e-05 ; 0.389795 -1.230353e-05 0.000000e+00 4.504298e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 979 + CG_Lyso_124 CG_Lyso_126 1 0.000000e+00 2.628037e-06 ; 0.342744 -2.628037e-06 2.428750e-05 9.609235e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 980 CG_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.704138e-06 ; 0.359782 -4.704138e-06 4.184655e-03 4.105959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 981 CG_Lyso_124 CD2_Lyso_126 1 7.119192e-03 6.715787e-05 ; 0.459668 1.886707e-01 3.170563e-01 8.402730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 982 CG_Lyso_124 NE1_Lyso_126 1 3.184499e-03 1.878210e-05 ; 0.425060 1.349827e-01 5.439671e-01 4.050661e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 960 983 @@ -52272,10 +59185,34 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_124 CZ2_Lyso_126 1 9.285091e-04 9.968150e-07 ; 0.319991 2.162210e-01 9.999875e-01 1.559703e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 986 CG_Lyso_124 CZ3_Lyso_126 1 4.053022e-03 1.881806e-05 ; 0.408444 2.182344e-01 8.648774e-01 1.297704e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 987 CG_Lyso_124 CH2_Lyso_126 1 1.284742e-03 1.708544e-06 ; 0.331616 2.415159e-01 9.944412e-01 9.533182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 988 + CG_Lyso_124 C_Lyso_126 1 0.000000e+00 3.114044e-06 ; 0.347625 -3.114044e-06 0.000000e+00 9.923283e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 989 + CG_Lyso_124 O_Lyso_126 1 0.000000e+00 3.437415e-06 ; 0.350498 -3.437415e-06 0.000000e+00 1.560832e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 960 990 + CG_Lyso_124 N_Lyso_127 1 0.000000e+00 3.712116e-06 ; 0.352751 -3.712116e-06 0.000000e+00 1.536320e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 960 991 + CG_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.722456e-05 ; 0.400878 -1.722456e-05 0.000000e+00 1.013351e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 960 992 + CG_Lyso_124 CB_Lyso_127 1 0.000000e+00 9.717107e-06 ; 0.382204 -9.717107e-06 0.000000e+00 7.910842e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 993 + CG_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.776549e-06 ; 0.344317 -2.776549e-06 0.000000e+00 6.605022e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 994 + CG_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.922973e-06 ; 0.333937 -1.922973e-06 0.000000e+00 4.633805e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 960 995 + CG_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.922973e-06 ; 0.333937 -1.922973e-06 0.000000e+00 4.633805e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 960 996 + CG_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.637490e-05 ; 0.399192 -1.637490e-05 0.000000e+00 2.142352e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 960 1002 + CG_Lyso_124 CD_Lyso_128 1 0.000000e+00 6.520305e-06 ; 0.369705 -6.520305e-06 0.000000e+00 1.746715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 960 1003 CD_Lyso_124 C_Lyso_124 1 0.000000e+00 6.907158e-05 ; 0.450065 -6.907158e-05 9.656515e-01 9.940975e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 964 CD_Lyso_124 O_Lyso_124 1 0.000000e+00 2.192137e-05 ; 0.409015 -2.192137e-05 9.235997e-03 2.733975e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 961 965 - CD_Lyso_124 NH1_Lyso_125 1 0.000000e+00 4.302107e-06 ; 0.357114 -4.302107e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 973 - CD_Lyso_124 NH2_Lyso_125 1 0.000000e+00 4.302107e-06 ; 0.357114 -4.302107e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 974 + CD_Lyso_124 N_Lyso_125 1 0.000000e+00 5.224963e-06 ; 0.362945 -5.224963e-06 0.000000e+00 3.280720e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 966 + CD_Lyso_124 CA_Lyso_125 1 0.000000e+00 2.954541e-05 ; 0.419315 -2.954541e-05 0.000000e+00 2.735865e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 967 + CD_Lyso_124 CB_Lyso_125 1 0.000000e+00 8.383194e-06 ; 0.377529 -8.383194e-06 0.000000e+00 2.415806e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 968 + CD_Lyso_124 CG_Lyso_125 1 0.000000e+00 9.841503e-06 ; 0.382609 -9.841503e-06 0.000000e+00 2.689201e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 969 + CD_Lyso_124 CD_Lyso_125 1 0.000000e+00 6.279391e-06 ; 0.368547 -6.279391e-06 0.000000e+00 8.166672e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 970 + CD_Lyso_124 NE_Lyso_125 1 0.000000e+00 3.953668e-06 ; 0.354609 -3.953668e-06 0.000000e+00 2.361487e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 971 + CD_Lyso_124 CZ_Lyso_125 1 0.000000e+00 6.937062e-06 ; 0.371619 -6.937062e-06 0.000000e+00 2.686435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 972 + CD_Lyso_124 NH1_Lyso_125 1 0.000000e+00 3.886782e-06 ; 0.354105 -3.886782e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 973 + CD_Lyso_124 NH2_Lyso_125 1 0.000000e+00 3.886782e-06 ; 0.354105 -3.886782e-06 6.880350e-04 2.096462e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 974 + CD_Lyso_124 C_Lyso_125 1 0.000000e+00 3.871757e-06 ; 0.353991 -3.871757e-06 0.000000e+00 3.803122e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 975 + CD_Lyso_124 O_Lyso_125 1 0.000000e+00 1.843885e-06 ; 0.332770 -1.843885e-06 0.000000e+00 5.692600e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 961 976 + CD_Lyso_124 N_Lyso_126 1 0.000000e+00 1.193813e-06 ; 0.320931 -1.193813e-06 0.000000e+00 6.155285e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 961 977 + CD_Lyso_124 CA_Lyso_126 1 0.000000e+00 1.815294e-05 ; 0.402636 -1.815294e-05 0.000000e+00 2.996916e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 978 + CD_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.059357e-05 ; 0.384964 -1.059357e-05 0.000000e+00 2.713326e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 979 + CD_Lyso_124 CG_Lyso_126 1 0.000000e+00 1.980457e-06 ; 0.334758 -1.980457e-06 0.000000e+00 5.880735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 980 + CD_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.815368e-06 ; 0.360484 -4.815368e-06 0.000000e+00 2.716657e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 981 CD_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.220833e-06 ; 0.321530 -1.220833e-06 4.735070e-03 7.125810e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 982 CD_Lyso_124 NE1_Lyso_126 1 2.631269e-03 1.867974e-05 ; 0.438397 9.266161e-02 2.176328e-01 3.658928e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 961 983 CD_Lyso_124 CE2_Lyso_126 1 4.822040e-03 3.098944e-05 ; 0.431185 1.875806e-01 7.286381e-01 1.971997e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 984 @@ -52283,18 +59220,100 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CD_Lyso_124 CZ2_Lyso_126 1 1.434673e-03 2.566511e-06 ; 0.348416 2.004946e-01 9.920053e-01 2.094048e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 986 CD_Lyso_124 CZ3_Lyso_126 1 1.807717e-03 7.678491e-06 ; 0.402431 1.063959e-01 1.319274e-01 1.702894e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 987 CD_Lyso_124 CH2_Lyso_126 1 1.738971e-03 3.489899e-06 ; 0.355157 2.166265e-01 9.214738e-01 1.426071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 988 + CD_Lyso_124 C_Lyso_126 1 0.000000e+00 2.066432e-06 ; 0.335945 -2.066432e-06 0.000000e+00 5.798172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 989 + CD_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.125005e-05 ; 0.407956 -2.125005e-05 0.000000e+00 1.104581e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 992 + CD_Lyso_124 CB_Lyso_127 1 0.000000e+00 2.197385e-05 ; 0.409096 -2.197385e-05 0.000000e+00 8.108235e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 993 + CD_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.820830e-06 ; 0.353601 -3.820830e-06 0.000000e+00 8.585055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 994 + CD_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.965267e-06 ; 0.334543 -1.965267e-06 0.000000e+00 6.942207e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 995 + CD_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.965267e-06 ; 0.334543 -1.965267e-06 0.000000e+00 6.942207e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 996 + CD_Lyso_124 CA_Lyso_128 1 0.000000e+00 3.447764e-05 ; 0.424745 -3.447764e-05 0.000000e+00 2.492055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 961 1000 + CD_Lyso_124 CB_Lyso_128 1 0.000000e+00 1.715477e-05 ; 0.400743 -1.715477e-05 0.000000e+00 2.981380e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 1001 + CD_Lyso_124 CG_Lyso_128 1 0.000000e+00 1.849513e-05 ; 0.403263 -1.849513e-05 0.000000e+00 5.261350e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 961 1002 + CD_Lyso_124 CD_Lyso_128 1 0.000000e+00 7.494928e-06 ; 0.374022 -7.494928e-06 0.000000e+00 4.780035e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 961 1003 + CD_Lyso_124 OE1_Lyso_128 1 0.000000e+00 1.811947e-06 ; 0.332286 -1.811947e-06 0.000000e+00 2.968900e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 1004 + CD_Lyso_124 OE2_Lyso_128 1 0.000000e+00 1.811947e-06 ; 0.332286 -1.811947e-06 0.000000e+00 2.968900e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 961 1005 + CD_Lyso_124 CB_Lyso_129 1 0.000000e+00 1.159192e-05 ; 0.387864 -1.159192e-05 0.000000e+00 1.501120e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 961 1010 CE_Lyso_124 C_Lyso_124 1 0.000000e+00 9.254322e-05 ; 0.461171 -9.254322e-05 1.120762e-02 3.454375e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 964 - CE_Lyso_124 O_Lyso_124 1 0.000000e+00 2.010224e-06 ; 0.335174 -2.010224e-06 6.293300e-04 5.441244e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 965 - CE_Lyso_124 CD1_Lyso_126 1 0.000000e+00 8.111233e-06 ; 0.376493 -8.111233e-06 1.106350e-04 2.768158e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 981 + CE_Lyso_124 O_Lyso_124 1 0.000000e+00 1.755018e-06 ; 0.331403 -1.755018e-06 6.293300e-04 5.441244e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 965 + CE_Lyso_124 N_Lyso_125 1 0.000000e+00 2.586117e-06 ; 0.342285 -2.586117e-06 0.000000e+00 6.187550e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 966 + CE_Lyso_124 CA_Lyso_125 1 0.000000e+00 2.261868e-05 ; 0.410083 -2.261868e-05 0.000000e+00 8.118262e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 967 + CE_Lyso_124 CB_Lyso_125 1 0.000000e+00 6.938604e-06 ; 0.371626 -6.938604e-06 0.000000e+00 1.077534e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 968 + CE_Lyso_124 CG_Lyso_125 1 0.000000e+00 9.653024e-06 ; 0.381993 -9.653024e-06 0.000000e+00 1.729320e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 969 + CE_Lyso_124 CD_Lyso_125 1 0.000000e+00 7.508588e-06 ; 0.374079 -7.508588e-06 0.000000e+00 8.304820e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 970 + CE_Lyso_124 NE_Lyso_125 1 0.000000e+00 4.136782e-06 ; 0.355950 -4.136782e-06 0.000000e+00 3.271300e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 971 + CE_Lyso_124 CZ_Lyso_125 1 0.000000e+00 7.367946e-06 ; 0.373490 -7.367946e-06 0.000000e+00 4.192450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 972 + CE_Lyso_124 NH1_Lyso_125 1 0.000000e+00 4.031875e-06 ; 0.355189 -4.031875e-06 0.000000e+00 2.714155e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 973 + CE_Lyso_124 NH2_Lyso_125 1 0.000000e+00 4.031875e-06 ; 0.355189 -4.031875e-06 0.000000e+00 2.714155e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 974 + CE_Lyso_124 C_Lyso_125 1 0.000000e+00 3.307982e-06 ; 0.349379 -3.307982e-06 0.000000e+00 2.066343e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 975 + CE_Lyso_124 O_Lyso_125 1 0.000000e+00 2.279750e-06 ; 0.338707 -2.279750e-06 0.000000e+00 4.268996e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 976 + CE_Lyso_124 N_Lyso_126 1 0.000000e+00 4.221345e-06 ; 0.356550 -4.221345e-06 0.000000e+00 3.802617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 962 977 + CE_Lyso_124 CA_Lyso_126 1 0.000000e+00 1.971478e-05 ; 0.405415 -1.971478e-05 0.000000e+00 3.029011e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 978 + CE_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.642618e-05 ; 0.399296 -1.642618e-05 0.000000e+00 2.763005e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 979 + CE_Lyso_124 CG_Lyso_126 1 0.000000e+00 2.958471e-06 ; 0.346143 -2.958471e-06 0.000000e+00 9.265117e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 980 + CE_Lyso_124 CD1_Lyso_126 1 0.000000e+00 5.626270e-06 ; 0.365190 -5.626270e-06 1.106350e-04 2.768158e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 981 + CE_Lyso_124 CD2_Lyso_126 1 0.000000e+00 3.900551e-06 ; 0.354210 -3.900551e-06 0.000000e+00 9.491000e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 982 CE_Lyso_124 NE1_Lyso_126 1 0.000000e+00 4.000879e-05 ; 0.430044 -4.000879e-05 1.955793e-02 3.369997e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 962 983 CE_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.537199e-05 ; 0.397095 -1.537199e-05 4.407174e-02 1.993024e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 984 + CE_Lyso_124 CE3_Lyso_126 1 0.000000e+00 9.172057e-06 ; 0.380369 -9.172057e-06 0.000000e+00 2.055892e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 985 CE_Lyso_124 CZ2_Lyso_126 1 2.461225e-03 8.285827e-06 ; 0.387136 1.827708e-01 7.177545e-01 2.130912e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 986 CE_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 5.632177e-05 ; 0.442476 -5.632177e-05 1.453587e-02 1.911650e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 987 CE_Lyso_124 CH2_Lyso_126 1 3.524315e-03 1.660287e-05 ; 0.409435 1.870279e-01 5.217507e-01 1.427172e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 988 - NZ_Lyso_124 CE2_Lyso_126 1 0.000000e+00 2.192293e-06 ; 0.337604 -2.192293e-06 5.775900e-04 1.165919e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 984 + CE_Lyso_124 C_Lyso_126 1 0.000000e+00 7.630539e-06 ; 0.374581 -7.630539e-06 0.000000e+00 5.498765e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 989 + CE_Lyso_124 O_Lyso_126 1 0.000000e+00 4.113845e-06 ; 0.355785 -4.113845e-06 0.000000e+00 1.003121e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 962 990 + CE_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.433059e-05 ; 0.412584 -2.433059e-05 0.000000e+00 1.101769e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 992 + CE_Lyso_124 CB_Lyso_127 1 0.000000e+00 2.141833e-05 ; 0.408224 -2.141833e-05 0.000000e+00 8.214300e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 993 + CE_Lyso_124 CG_Lyso_127 1 0.000000e+00 3.866112e-06 ; 0.353948 -3.866112e-06 0.000000e+00 9.662930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 994 + CE_Lyso_124 OD1_Lyso_127 1 0.000000e+00 1.998447e-06 ; 0.335010 -1.998447e-06 0.000000e+00 7.150252e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 995 + CE_Lyso_124 OD2_Lyso_127 1 0.000000e+00 1.998447e-06 ; 0.335010 -1.998447e-06 0.000000e+00 7.150252e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 996 + CE_Lyso_124 C_Lyso_127 1 0.000000e+00 6.353125e-06 ; 0.368906 -6.353125e-06 0.000000e+00 1.469692e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 997 + CE_Lyso_124 CA_Lyso_128 1 0.000000e+00 3.615218e-05 ; 0.426427 -3.615218e-05 0.000000e+00 3.516542e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 1000 + CE_Lyso_124 CB_Lyso_128 1 0.000000e+00 1.785588e-05 ; 0.402082 -1.785588e-05 0.000000e+00 4.012825e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 1001 + CE_Lyso_124 CG_Lyso_128 1 0.000000e+00 9.012568e-06 ; 0.379814 -9.012568e-06 0.000000e+00 6.668747e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 962 1002 + CE_Lyso_124 CD_Lyso_128 1 0.000000e+00 3.179845e-06 ; 0.348231 -3.179845e-06 0.000000e+00 5.995147e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 962 1003 + CE_Lyso_124 OE1_Lyso_128 1 0.000000e+00 1.869820e-06 ; 0.333158 -1.869820e-06 0.000000e+00 3.744350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 1004 + CE_Lyso_124 OE2_Lyso_128 1 0.000000e+00 1.869820e-06 ; 0.333158 -1.869820e-06 0.000000e+00 3.744350e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 962 1005 + CE_Lyso_124 CA_Lyso_129 1 0.000000e+00 3.266776e-05 ; 0.422841 -3.266776e-05 0.000000e+00 1.717562e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 962 1009 + CE_Lyso_124 CB_Lyso_129 1 0.000000e+00 1.212949e-05 ; 0.389332 -1.212949e-05 0.000000e+00 2.037075e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 962 1010 + NZ_Lyso_124 C_Lyso_124 1 0.000000e+00 1.573442e-06 ; 0.328401 -1.573442e-06 0.000000e+00 3.308718e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 964 + NZ_Lyso_124 O_Lyso_124 1 0.000000e+00 8.415766e-07 ; 0.311715 -8.415766e-07 0.000000e+00 1.560777e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 965 + NZ_Lyso_124 N_Lyso_125 1 0.000000e+00 8.295674e-07 ; 0.311342 -8.295674e-07 0.000000e+00 1.330639e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 966 + NZ_Lyso_124 CA_Lyso_125 1 0.000000e+00 7.995919e-06 ; 0.376044 -7.995919e-06 0.000000e+00 2.793857e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 967 + NZ_Lyso_124 CB_Lyso_125 1 0.000000e+00 4.781761e-06 ; 0.360274 -4.781761e-06 0.000000e+00 6.381865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 968 + NZ_Lyso_124 CG_Lyso_125 1 0.000000e+00 6.283958e-06 ; 0.368570 -6.283958e-06 0.000000e+00 7.880482e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 969 + NZ_Lyso_124 CD_Lyso_125 1 0.000000e+00 7.479856e-06 ; 0.373959 -7.479856e-06 0.000000e+00 4.723140e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 970 + NZ_Lyso_124 NE_Lyso_125 1 0.000000e+00 1.643756e-06 ; 0.329599 -1.643756e-06 0.000000e+00 2.603492e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 971 + NZ_Lyso_124 CZ_Lyso_125 1 0.000000e+00 2.866959e-06 ; 0.345238 -2.866959e-06 0.000000e+00 2.841545e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 972 + NZ_Lyso_124 NH1_Lyso_125 1 0.000000e+00 1.532265e-06 ; 0.327676 -1.532265e-06 0.000000e+00 1.604752e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 973 + NZ_Lyso_124 NH2_Lyso_125 1 0.000000e+00 1.532265e-06 ; 0.327676 -1.532265e-06 0.000000e+00 1.604752e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 974 + NZ_Lyso_124 C_Lyso_125 1 0.000000e+00 1.399740e-06 ; 0.325215 -1.399740e-06 0.000000e+00 1.526283e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 975 + NZ_Lyso_124 O_Lyso_125 1 0.000000e+00 2.481684e-06 ; 0.341111 -2.481684e-06 0.000000e+00 2.675737e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 976 + NZ_Lyso_124 N_Lyso_126 1 0.000000e+00 1.647524e-06 ; 0.329662 -1.647524e-06 0.000000e+00 2.646410e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 963 977 + NZ_Lyso_124 CA_Lyso_126 1 0.000000e+00 9.895663e-06 ; 0.382784 -9.895663e-06 0.000000e+00 2.053890e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 978 + NZ_Lyso_124 CB_Lyso_126 1 0.000000e+00 1.329999e-05 ; 0.392333 -1.329999e-05 0.000000e+00 1.723064e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 979 + NZ_Lyso_124 CG_Lyso_126 1 0.000000e+00 1.451629e-06 ; 0.326203 -1.451629e-06 0.000000e+00 7.483500e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 980 + NZ_Lyso_124 CD1_Lyso_126 1 0.000000e+00 4.446218e-06 ; 0.358096 -4.446218e-06 0.000000e+00 1.655609e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 981 + NZ_Lyso_124 CD2_Lyso_126 1 0.000000e+00 1.308308e-06 ; 0.323389 -1.308308e-06 0.000000e+00 6.640862e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 982 + NZ_Lyso_124 NE1_Lyso_126 1 0.000000e+00 4.913969e-06 ; 0.361093 -4.913969e-06 0.000000e+00 1.880055e-02 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 963 983 + NZ_Lyso_124 CE2_Lyso_126 1 0.000000e+00 1.829378e-06 ; 0.332551 -1.829378e-06 5.775900e-04 1.165919e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 984 + NZ_Lyso_124 CE3_Lyso_126 1 0.000000e+00 6.761890e-06 ; 0.370828 -6.761890e-06 0.000000e+00 1.453653e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 985 NZ_Lyso_124 CZ2_Lyso_126 1 1.753125e-03 5.640462e-06 ; 0.384223 1.362232e-01 1.907534e-01 1.386943e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 986 NZ_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 3.821536e-05 ; 0.428404 -3.821536e-05 9.151045e-03 1.433744e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 987 NZ_Lyso_124 CH2_Lyso_126 1 1.445835e-03 3.407235e-06 ; 0.364794 1.533823e-01 1.983928e-01 1.036846e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 988 + NZ_Lyso_124 C_Lyso_126 1 0.000000e+00 2.845179e-06 ; 0.345019 -2.845179e-06 0.000000e+00 2.689850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 989 + NZ_Lyso_124 O_Lyso_126 1 0.000000e+00 9.846711e-07 ; 0.315821 -9.846711e-07 0.000000e+00 5.036822e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 963 990 + NZ_Lyso_124 CA_Lyso_127 1 0.000000e+00 8.003960e-06 ; 0.376076 -8.003960e-06 0.000000e+00 6.500625e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 992 + NZ_Lyso_124 CB_Lyso_127 1 0.000000e+00 7.624993e-06 ; 0.374559 -7.624993e-06 0.000000e+00 5.487425e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 993 + NZ_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.244086e-06 ; 0.338262 -2.244086e-06 0.000000e+00 6.930080e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 994 + NZ_Lyso_124 OD1_Lyso_127 1 0.000000e+00 8.049519e-07 ; 0.310561 -8.049519e-07 0.000000e+00 5.439795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 995 + NZ_Lyso_124 OD2_Lyso_127 1 0.000000e+00 8.049519e-07 ; 0.310561 -8.049519e-07 0.000000e+00 5.439795e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 996 + NZ_Lyso_124 CA_Lyso_128 1 0.000000e+00 1.420787e-05 ; 0.394497 -1.420787e-05 0.000000e+00 2.580645e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 1000 + NZ_Lyso_124 CB_Lyso_128 1 0.000000e+00 7.144761e-06 ; 0.372534 -7.144761e-06 0.000000e+00 3.340717e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 1001 + NZ_Lyso_124 CG_Lyso_128 1 0.000000e+00 7.550949e-06 ; 0.374254 -7.550949e-06 0.000000e+00 5.083205e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 963 1002 + NZ_Lyso_124 CD_Lyso_128 1 0.000000e+00 3.080565e-06 ; 0.347312 -3.080565e-06 0.000000e+00 4.866622e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 963 1003 + NZ_Lyso_124 OE1_Lyso_128 1 0.000000e+00 7.457298e-07 ; 0.308590 -7.457298e-07 0.000000e+00 3.048520e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 1004 + NZ_Lyso_124 OE2_Lyso_128 1 0.000000e+00 7.457298e-07 ; 0.308590 -7.457298e-07 0.000000e+00 3.048520e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 963 1005 + NZ_Lyso_124 CA_Lyso_129 1 0.000000e+00 1.336334e-05 ; 0.392488 -1.336334e-05 0.000000e+00 1.689622e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 963 1009 + NZ_Lyso_124 CB_Lyso_129 1 0.000000e+00 4.969011e-06 ; 0.361429 -4.969011e-06 0.000000e+00 2.023250e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 963 1010 C_Lyso_124 CG_Lyso_125 1 0.000000e+00 7.294862e-06 ; 0.373180 -7.294862e-06 9.999999e-01 9.996273e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 969 C_Lyso_124 CD_Lyso_125 1 0.000000e+00 4.942971e-06 ; 0.361270 -4.942971e-06 6.101936e-01 4.117388e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 970 C_Lyso_124 NE_Lyso_125 1 0.000000e+00 3.090440e-07 ; 0.286749 -3.090440e-07 1.631389e-02 1.955127e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 964 971 @@ -52314,6 +59333,14 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- C_Lyso_124 CZ2_Lyso_126 1 2.676063e-03 6.728050e-06 ; 0.368750 2.660991e-01 9.894066e-01 5.910065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 986 C_Lyso_124 CZ3_Lyso_126 1 2.488242e-03 6.996654e-06 ; 0.375693 2.212253e-01 8.699209e-01 1.232270e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 987 C_Lyso_124 CH2_Lyso_126 1 3.703107e-03 1.241770e-05 ; 0.386883 2.760777e-01 8.730953e-01 4.304157e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 988 + C_Lyso_124 C_Lyso_126 1 0.000000e+00 1.275896e-06 ; 0.322714 -1.275896e-06 0.000000e+00 2.229402e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 989 + C_Lyso_124 O_Lyso_126 1 0.000000e+00 4.724755e-07 ; 0.297074 -4.724755e-07 0.000000e+00 1.893732e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 964 990 + C_Lyso_124 N_Lyso_127 1 0.000000e+00 1.701405e-06 ; 0.330548 -1.701405e-06 0.000000e+00 3.332170e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 964 991 + C_Lyso_124 CA_Lyso_127 1 0.000000e+00 1.559438e-05 ; 0.397570 -1.559438e-05 0.000000e+00 5.153850e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 964 992 + C_Lyso_124 CB_Lyso_127 1 0.000000e+00 7.493257e-06 ; 0.374015 -7.493257e-06 0.000000e+00 4.771790e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 964 993 + C_Lyso_124 CG_Lyso_127 1 0.000000e+00 2.744218e-06 ; 0.343981 -2.744218e-06 0.000000e+00 2.079150e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 964 994 + C_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.975649e-07 ; 0.306878 -6.975649e-07 0.000000e+00 1.897465e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 964 995 + C_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.975649e-07 ; 0.306878 -6.975649e-07 0.000000e+00 1.897465e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 964 996 O_Lyso_124 O_Lyso_124 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 965 O_Lyso_124 CB_Lyso_125 1 0.000000e+00 3.194530e-05 ; 0.422053 -3.194530e-05 1.000000e+00 9.999523e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 968 O_Lyso_124 CG_Lyso_125 1 0.000000e+00 1.622428e-05 ; 0.398884 -1.622428e-05 9.647786e-01 6.402849e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 969 @@ -52334,10 +59361,15 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- O_Lyso_124 CZ2_Lyso_126 1 1.492923e-03 3.046654e-06 ; 0.356148 1.828908e-01 7.280786e-01 2.156575e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 986 O_Lyso_124 CZ3_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.410493e-02 2.725791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 987 O_Lyso_124 CH2_Lyso_126 1 1.221395e-03 3.824224e-06 ; 0.382485 9.752349e-02 1.060908e-01 1.624339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 988 - O_Lyso_124 O_Lyso_126 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 990 - O_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.513208e-06 ; 0.369672 -6.513208e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 995 - O_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.513208e-06 ; 0.369672 -6.513208e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 996 - O_Lyso_124 O_Lyso_127 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 998 + O_Lyso_124 C_Lyso_126 1 0.000000e+00 4.226810e-07 ; 0.294330 -4.226810e-07 0.000000e+00 1.612376e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 989 + O_Lyso_124 O_Lyso_126 1 0.000000e+00 8.548358e-06 ; 0.378144 -8.548358e-06 0.000000e+00 6.180497e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 965 990 + O_Lyso_124 N_Lyso_127 1 0.000000e+00 5.787019e-07 ; 0.302137 -5.787019e-07 0.000000e+00 5.537825e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 965 991 + O_Lyso_124 CA_Lyso_127 1 0.000000e+00 2.296221e-06 ; 0.338910 -2.296221e-06 0.000000e+00 7.871155e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 965 992 + O_Lyso_124 CB_Lyso_127 1 0.000000e+00 5.915243e-06 ; 0.366717 -5.915243e-06 0.000000e+00 5.910812e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 965 993 + O_Lyso_124 CG_Lyso_127 1 0.000000e+00 9.849556e-07 ; 0.315829 -9.849556e-07 0.000000e+00 5.029912e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 965 994 + O_Lyso_124 OD1_Lyso_127 1 0.000000e+00 6.508773e-06 ; 0.369651 -6.508773e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 995 + O_Lyso_124 OD2_Lyso_127 1 0.000000e+00 6.508773e-06 ; 0.369651 -6.508773e-06 1.423772e-03 1.664016e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 965 996 + O_Lyso_124 O_Lyso_127 1 0.000000e+00 3.512817e-06 ; 0.351133 -3.512817e-06 0.000000e+00 4.408892e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 965 998 O_Lyso_124 OE1_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 965 1004 O_Lyso_124 OE2_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 965 1005 O_Lyso_124 O_Lyso_128 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 965 1007 @@ -52396,7 +59428,11 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- N_Lyso_125 CZ2_Lyso_126 1 2.999622e-03 1.500977e-05 ; 0.413572 1.498646e-01 2.576580e-02 2.622250e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 986 N_Lyso_125 CZ3_Lyso_126 1 3.521327e-03 1.321197e-05 ; 0.394194 2.346309e-01 2.690002e-01 2.944075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 987 N_Lyso_125 CH2_Lyso_126 1 3.023752e-03 1.461886e-05 ; 0.411208 1.563576e-01 2.919480e-02 1.447200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 988 - N_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.178827e-06 ; 0.348221 -3.178827e-06 5.094300e-04 4.007250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 966 1010 + N_Lyso_125 C_Lyso_126 1 0.000000e+00 8.349166e-07 ; 0.311509 -8.349166e-07 0.000000e+00 3.688150e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 966 989 + N_Lyso_125 O_Lyso_126 1 0.000000e+00 2.136824e-07 ; 0.278066 -2.136824e-07 0.000000e+00 1.531815e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 966 990 + N_Lyso_125 N_Lyso_127 1 0.000000e+00 1.023629e-06 ; 0.316844 -1.023629e-06 0.000000e+00 4.366687e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 966 991 + N_Lyso_125 CA_Lyso_127 1 0.000000e+00 8.292802e-06 ; 0.377188 -8.292802e-06 0.000000e+00 2.678415e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 966 992 + N_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.728156e-06 ; 0.352878 -3.728156e-06 0.000000e+00 1.580810e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 966 993 CA_Lyso_125 NE_Lyso_125 1 0.000000e+00 3.514576e-06 ; 0.351147 -3.514576e-06 1.000000e+00 9.995741e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 971 CA_Lyso_125 CZ_Lyso_125 1 0.000000e+00 4.085736e-06 ; 0.355582 -4.085736e-06 4.619737e-01 5.169935e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 967 972 CA_Lyso_125 NH1_Lyso_125 1 0.000000e+00 3.127806e-06 ; 0.347752 -3.127806e-06 2.629866e-02 1.762415e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 973 @@ -52420,6 +59456,7 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CA_Lyso_125 OD1_Lyso_127 1 8.815539e-04 1.758837e-06 ; 0.354810 1.104618e-01 2.381595e-01 2.842769e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 967 995 CA_Lyso_125 OD2_Lyso_127 1 8.815539e-04 1.758837e-06 ; 0.354810 1.104618e-01 2.381595e-01 2.842769e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 967 996 CA_Lyso_125 C_Lyso_127 1 0.000000e+00 1.889022e-05 ; 0.403974 -1.889022e-05 5.743157e-02 1.824710e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 967 997 + CA_Lyso_125 O_Lyso_127 1 0.000000e+00 2.406942e-06 ; 0.340243 -2.406942e-06 0.000000e+00 3.141462e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 967 998 CA_Lyso_125 N_Lyso_128 1 9.796334e-03 7.667724e-05 ; 0.445588 3.128965e-01 9.538816e-01 2.315407e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 967 999 CA_Lyso_125 CA_Lyso_128 1 1.466105e-02 2.111789e-04 ; 0.493266 2.544601e-01 9.999829e-01 7.472677e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 967 1000 CA_Lyso_125 CB_Lyso_128 1 7.859109e-03 5.783775e-05 ; 0.441035 2.669779e-01 9.990614e-01 5.867670e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 967 1001 @@ -52435,16 +59472,26 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CB_Lyso_125 NH1_Lyso_125 1 0.000000e+00 5.191709e-06 ; 0.362751 -5.191709e-06 5.336331e-01 3.511750e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 973 CB_Lyso_125 NH2_Lyso_125 1 0.000000e+00 5.191709e-06 ; 0.362751 -5.191709e-06 5.336331e-01 3.511750e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 974 CB_Lyso_125 CA_Lyso_126 1 0.000000e+00 9.120839e-05 ; 0.460613 -9.120839e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 978 - CB_Lyso_125 CB_Lyso_126 1 0.000000e+00 2.328126e-05 ; 0.411071 -2.328126e-05 5.065750e-05 5.401183e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 979 - CB_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.271968e-05 ; 0.390877 -1.271968e-05 4.937500e-06 2.780864e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 985 + CB_Lyso_125 CB_Lyso_126 1 0.000000e+00 1.538087e-05 ; 0.397114 -1.538087e-05 5.065750e-05 5.401183e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 979 + CB_Lyso_125 CG_Lyso_126 1 0.000000e+00 4.468798e-06 ; 0.358247 -4.468798e-06 0.000000e+00 6.224140e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 980 + CB_Lyso_125 CD1_Lyso_126 1 0.000000e+00 7.233095e-06 ; 0.372915 -7.233095e-06 0.000000e+00 7.555687e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 981 + CB_Lyso_125 CD2_Lyso_126 1 0.000000e+00 4.245682e-06 ; 0.356721 -4.245682e-06 0.000000e+00 2.754647e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 982 + CB_Lyso_125 NE1_Lyso_126 1 0.000000e+00 3.051061e-06 ; 0.347033 -3.051061e-06 0.000000e+00 2.592960e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 968 983 + CB_Lyso_125 CE2_Lyso_126 1 0.000000e+00 3.543865e-06 ; 0.351390 -3.543865e-06 0.000000e+00 1.446886e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 984 + CB_Lyso_125 CE3_Lyso_126 1 0.000000e+00 7.224449e-06 ; 0.372878 -7.224449e-06 4.937500e-06 2.780864e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 985 + CB_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.188479e-06 ; 0.372723 -7.188479e-06 0.000000e+00 3.483055e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 986 + CB_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.830624e-06 ; 0.360579 -4.830624e-06 0.000000e+00 1.062454e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 987 + CB_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.135586e-06 ; 0.372494 -7.135586e-06 0.000000e+00 3.297865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 988 CB_Lyso_125 C_Lyso_126 1 0.000000e+00 8.405778e-05 ; 0.457490 -8.405778e-05 4.058652e-02 6.004537e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 989 + CB_Lyso_125 O_Lyso_126 1 0.000000e+00 1.968021e-06 ; 0.334582 -1.968021e-06 0.000000e+00 2.588738e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 968 990 CB_Lyso_125 N_Lyso_127 1 0.000000e+00 5.102389e-05 ; 0.438848 -5.102389e-05 7.776235e-03 1.051938e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 991 CB_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.643655e-04 ; 0.483783 -1.643655e-04 7.560162e-02 1.393293e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 992 - CB_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.247309e-05 ; 0.390239 -1.247309e-05 1.200445e-03 6.347126e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 993 + CB_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.204227e-05 ; 0.389098 -1.204227e-05 1.200445e-03 6.347126e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 993 CB_Lyso_125 CG_Lyso_127 1 0.000000e+00 3.125440e-05 ; 0.421285 -3.125440e-05 2.973510e-02 3.839590e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 994 CB_Lyso_125 OD1_Lyso_127 1 6.320880e-04 1.288760e-06 ; 0.356095 7.750382e-02 1.216817e-01 2.738596e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 968 995 CB_Lyso_125 OD2_Lyso_127 1 6.320880e-04 1.288760e-06 ; 0.356095 7.750382e-02 1.216817e-01 2.738596e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 968 996 - CB_Lyso_125 C_Lyso_127 1 0.000000e+00 4.702928e-06 ; 0.359775 -4.702928e-06 3.078150e-04 2.088701e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 997 + CB_Lyso_125 C_Lyso_127 1 0.000000e+00 3.208611e-06 ; 0.348492 -3.208611e-06 3.078150e-04 2.088701e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 968 997 + CB_Lyso_125 O_Lyso_127 1 0.000000e+00 1.937249e-06 ; 0.334143 -1.937249e-06 0.000000e+00 3.490298e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 968 998 CB_Lyso_125 N_Lyso_128 1 7.550968e-03 4.878710e-05 ; 0.431569 2.921731e-01 5.339102e-01 1.931015e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 968 999 CB_Lyso_125 CA_Lyso_128 1 9.217770e-03 8.380280e-05 ; 0.456848 2.534738e-01 9.993749e-01 7.611225e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 968 1000 CB_Lyso_125 CB_Lyso_128 1 2.742661e-03 6.890093e-06 ; 0.368702 2.729350e-01 9.998991e-01 5.236562e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 968 1001 @@ -52461,14 +59508,26 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_125 O_Lyso_125 1 0.000000e+00 1.068698e-05 ; 0.385246 -1.068698e-05 9.999316e-01 9.638206e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 976 CG_Lyso_125 N_Lyso_126 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.071223e-01 9.933961e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 977 CG_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.704971e-04 ; 0.517685 -3.704971e-04 5.140262e-02 8.320739e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 978 - CG_Lyso_125 C_Lyso_126 1 0.000000e+00 8.890602e-06 ; 0.379383 -8.890602e-06 1.171425e-04 2.770746e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 989 + CG_Lyso_125 CB_Lyso_126 1 0.000000e+00 1.359966e-05 ; 0.393062 -1.359966e-05 0.000000e+00 1.571511e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 979 + CG_Lyso_125 CG_Lyso_126 1 0.000000e+00 4.101316e-06 ; 0.355694 -4.101316e-06 0.000000e+00 2.673508e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 980 + CG_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.060284e-05 ; 0.384992 -1.060284e-05 0.000000e+00 3.951937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 981 + CG_Lyso_125 CD2_Lyso_126 1 0.000000e+00 4.010402e-06 ; 0.355030 -4.010402e-06 0.000000e+00 1.487532e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 982 + CG_Lyso_125 NE1_Lyso_126 1 0.000000e+00 3.731395e-06 ; 0.352903 -3.731395e-06 0.000000e+00 1.920099e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 969 983 + CG_Lyso_125 CE2_Lyso_126 1 0.000000e+00 3.720917e-06 ; 0.352821 -3.720917e-06 0.000000e+00 1.136739e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 984 + CG_Lyso_125 CE3_Lyso_126 1 0.000000e+00 5.582009e-06 ; 0.364949 -5.582009e-06 0.000000e+00 1.769725e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 985 + CG_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.304116e-06 ; 0.373219 -7.304116e-06 0.000000e+00 3.924950e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 986 + CG_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.961587e-06 ; 0.354668 -3.961587e-06 0.000000e+00 8.367112e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 987 + CG_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.010740e-06 ; 0.371946 -7.010740e-06 0.000000e+00 2.898865e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 988 + CG_Lyso_125 C_Lyso_126 1 0.000000e+00 6.460972e-06 ; 0.369424 -6.460972e-06 1.171425e-04 2.770746e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 989 + CG_Lyso_125 O_Lyso_126 1 0.000000e+00 3.381952e-06 ; 0.350024 -3.381952e-06 0.000000e+00 1.828321e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 990 CG_Lyso_125 N_Lyso_127 1 0.000000e+00 2.980456e-06 ; 0.346357 -2.980456e-06 2.379275e-03 6.519175e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 991 CG_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.461336e-04 ; 0.500339 -2.461336e-04 1.877565e-02 1.307872e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 992 CG_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.286288e-05 ; 0.391241 -1.286288e-05 3.371455e-03 5.219642e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 993 CG_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.717749e-05 ; 0.400787 -1.717749e-05 2.400864e-02 3.894596e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 994 CG_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.957486e-06 ; 0.334432 -1.957486e-06 2.245352e-02 2.670769e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 995 CG_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.957486e-06 ; 0.334432 -1.957486e-06 2.245352e-02 2.670769e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 996 - CG_Lyso_125 C_Lyso_127 1 0.000000e+00 4.092620e-06 ; 0.355631 -4.092620e-06 7.744375e-04 1.679546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 997 + CG_Lyso_125 C_Lyso_127 1 0.000000e+00 3.491533e-06 ; 0.350955 -3.491533e-06 7.744375e-04 1.679546e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 997 + CG_Lyso_125 O_Lyso_127 1 0.000000e+00 2.706438e-06 ; 0.343584 -2.706438e-06 0.000000e+00 2.474975e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 969 998 CG_Lyso_125 N_Lyso_128 1 2.586829e-03 1.097007e-05 ; 0.402322 1.524987e-01 2.773482e-02 1.474342e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 969 999 CG_Lyso_125 CA_Lyso_128 1 6.072634e-03 6.351278e-05 ; 0.467643 1.451554e-01 1.220357e-01 7.471842e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 969 1000 CG_Lyso_125 CB_Lyso_128 1 4.457000e-03 1.838879e-05 ; 0.400484 2.700674e-01 9.366538e-01 5.183625e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 969 1001 @@ -52476,91 +59535,152 @@ NE2_Lyso_123 NH2_Lyso_125 1 5.264389e-04 3.925642e-07 ; 0.301134 1.764921e- CG_Lyso_125 CD_Lyso_128 1 3.814836e-03 1.402224e-05 ; 0.392847 2.594623e-01 5.932127e-01 4.026160e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 969 1003 CG_Lyso_125 OE1_Lyso_128 1 1.093284e-03 1.172673e-06 ; 0.319944 2.548175e-01 3.542920e-01 2.629410e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 1004 CG_Lyso_125 OE2_Lyso_128 1 1.093284e-03 1.172673e-06 ; 0.319944 2.548175e-01 3.542920e-01 2.629410e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 969 1005 - CG_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.396002e-05 ; 0.393919 -1.396002e-05 5.933875e-04 2.372570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 969 1010 + CG_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.239793e-05 ; 0.390043 -1.239793e-05 5.933875e-04 2.372570e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 969 1010 CD_Lyso_125 C_Lyso_125 1 0.000000e+00 3.844788e-05 ; 0.428620 -3.844788e-05 9.761678e-01 9.943534e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 975 CD_Lyso_125 O_Lyso_125 1 0.000000e+00 1.933076e-05 ; 0.404751 -1.933076e-05 3.572611e-02 2.697768e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 976 CD_Lyso_125 N_Lyso_126 1 0.000000e+00 6.568278e-05 ; 0.448182 -6.568278e-05 2.055873e-02 3.456479e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 970 977 CD_Lyso_125 CA_Lyso_126 1 0.000000e+00 2.457191e-05 ; 0.412924 -2.457191e-05 4.316858e-03 2.922990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 978 - CD_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.120979e-05 ; 0.407892 -2.120979e-05 1.429790e-03 4.989886e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 992 - CD_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.630068e-05 ; 0.399041 -1.630068e-05 3.295175e-04 3.621293e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 993 + CD_Lyso_125 CB_Lyso_126 1 0.000000e+00 8.248948e-06 ; 0.377022 -8.248948e-06 0.000000e+00 2.476549e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 979 + CD_Lyso_125 CG_Lyso_126 1 0.000000e+00 2.028866e-06 ; 0.335432 -2.028866e-06 0.000000e+00 6.531625e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 980 + CD_Lyso_125 CD1_Lyso_126 1 0.000000e+00 5.559662e-06 ; 0.364827 -5.559662e-06 0.000000e+00 2.048863e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 981 + CD_Lyso_125 CD2_Lyso_126 1 0.000000e+00 2.254820e-06 ; 0.338397 -2.254820e-06 0.000000e+00 6.327582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 982 + CD_Lyso_125 NE1_Lyso_126 1 0.000000e+00 4.359078e-06 ; 0.357506 -4.359078e-06 0.000000e+00 1.267658e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 970 983 + CD_Lyso_125 CE2_Lyso_126 1 0.000000e+00 2.939008e-06 ; 0.345953 -2.939008e-06 0.000000e+00 7.310337e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 984 + CD_Lyso_125 CE3_Lyso_126 1 0.000000e+00 3.519205e-06 ; 0.351186 -3.519205e-06 0.000000e+00 1.121919e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 985 + CD_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 7.421306e-06 ; 0.373715 -7.421306e-06 0.000000e+00 4.430012e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 986 + CD_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.012178e-06 ; 0.355044 -4.012178e-06 0.000000e+00 8.533318e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 987 + CD_Lyso_125 CH2_Lyso_126 1 0.000000e+00 7.264982e-06 ; 0.373052 -7.264982e-06 0.000000e+00 3.769460e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 988 + CD_Lyso_125 C_Lyso_126 1 0.000000e+00 4.022102e-06 ; 0.355117 -4.022102e-06 0.000000e+00 4.850450e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 989 + CD_Lyso_125 O_Lyso_126 1 0.000000e+00 1.831074e-06 ; 0.332577 -1.831074e-06 0.000000e+00 6.541593e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 990 + CD_Lyso_125 N_Lyso_127 1 0.000000e+00 1.633235e-06 ; 0.329423 -1.633235e-06 0.000000e+00 1.126303e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 970 991 + CD_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.117220e-05 ; 0.407831 -2.117220e-05 1.429790e-03 4.989886e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 992 + CD_Lyso_125 CB_Lyso_127 1 0.000000e+00 1.281909e-05 ; 0.391130 -1.281909e-05 3.295175e-04 3.621293e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 993 CD_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.168962e-05 ; 0.388135 -1.168962e-05 1.548909e-02 2.827181e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 994 CD_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.624574e-06 ; 0.329277 -1.624574e-06 9.183707e-03 2.240182e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 995 CD_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.624574e-06 ; 0.329277 -1.624574e-06 9.183707e-03 2.240182e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 996 + CD_Lyso_125 C_Lyso_127 1 0.000000e+00 2.528956e-06 ; 0.341648 -2.528956e-06 0.000000e+00 8.580352e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 997 + CD_Lyso_125 O_Lyso_127 1 0.000000e+00 2.788057e-06 ; 0.344436 -2.788057e-06 0.000000e+00 1.772427e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 970 998 CD_Lyso_125 CA_Lyso_128 1 6.288131e-03 8.998249e-05 ; 0.492727 1.098563e-01 6.156840e-02 7.435182e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1000 CD_Lyso_125 CB_Lyso_128 1 5.341143e-03 2.708216e-05 ; 0.414484 2.633450e-01 8.346700e-01 5.257120e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 1001 CD_Lyso_125 CG_Lyso_128 1 6.305901e-03 4.321301e-05 ; 0.435824 2.300487e-01 6.913721e-01 8.264212e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 970 1002 CD_Lyso_125 CD_Lyso_128 1 2.875669e-03 8.248933e-06 ; 0.376944 2.506224e-01 6.988036e-01 5.622257e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 1003 CD_Lyso_125 OE1_Lyso_128 1 1.007700e-03 1.039387e-06 ; 0.317864 2.442448e-01 4.421258e-01 4.021602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 1004 CD_Lyso_125 OE2_Lyso_128 1 1.007700e-03 1.039387e-06 ; 0.317864 2.442448e-01 4.421258e-01 4.021602e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 970 1005 - CD_Lyso_125 C_Lyso_128 1 0.000000e+00 9.948393e-06 ; 0.382954 -9.948393e-06 3.445250e-05 8.283975e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 970 1006 - CD_Lyso_125 CA_Lyso_129 1 0.000000e+00 5.163187e-05 ; 0.439282 -5.163187e-05 5.742250e-05 3.381468e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1009 + CD_Lyso_125 CA_Lyso_129 1 0.000000e+00 3.596172e-05 ; 0.426239 -3.596172e-05 5.742250e-05 3.381468e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 970 1009 + CD_Lyso_125 CB_Lyso_129 1 0.000000e+00 1.351197e-05 ; 0.392850 -1.351197e-05 0.000000e+00 4.466805e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 970 1010 NE_Lyso_125 C_Lyso_125 1 0.000000e+00 1.496637e-06 ; 0.327034 -1.496637e-06 2.885647e-02 8.556947e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 975 NE_Lyso_125 O_Lyso_125 1 0.000000e+00 3.632450e-07 ; 0.290636 -3.632450e-07 2.190710e-03 1.839019e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 976 NE_Lyso_125 N_Lyso_126 1 0.000000e+00 3.448336e-07 ; 0.289379 -3.448336e-07 4.022200e-03 1.700372e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 971 977 - NE_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.550437e-06 ; 0.351445 -3.550437e-06 1.285857e-03 1.585202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 978 + NE_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.418640e-06 ; 0.350338 -3.418640e-06 1.285857e-03 1.585202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 978 + NE_Lyso_125 CB_Lyso_126 1 0.000000e+00 3.841749e-06 ; 0.353762 -3.841749e-06 0.000000e+00 1.934995e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 979 + NE_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.796099e-06 ; 0.332043 -1.796099e-06 0.000000e+00 5.024950e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 981 + NE_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.351449e-06 ; 0.324265 -1.351449e-06 0.000000e+00 4.585917e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 971 983 + NE_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.613555e-06 ; 0.329090 -1.613555e-06 0.000000e+00 2.276225e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 984 + NE_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.623553e-06 ; 0.329260 -1.623553e-06 0.000000e+00 2.377132e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 985 + NE_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.555924e-06 ; 0.328095 -1.555924e-06 0.000000e+00 1.772717e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 986 + NE_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.630151e-06 ; 0.329371 -1.630151e-06 0.000000e+00 2.446147e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 987 + NE_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.518464e-06 ; 0.327429 -1.518464e-06 0.000000e+00 1.506825e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 988 + NE_Lyso_125 C_Lyso_126 1 0.000000e+00 1.794973e-06 ; 0.332026 -1.794973e-06 0.000000e+00 5.000463e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 989 + NE_Lyso_125 O_Lyso_126 1 0.000000e+00 4.039543e-07 ; 0.293221 -4.039543e-07 0.000000e+00 1.618328e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 990 NE_Lyso_125 CA_Lyso_127 1 0.000000e+00 2.674791e-06 ; 0.343248 -2.674791e-06 2.534700e-03 1.252944e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 992 NE_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.647827e-03 1.317637e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 993 NE_Lyso_125 CG_Lyso_127 1 0.000000e+00 3.478015e-07 ; 0.289586 -3.478015e-07 1.469009e-02 1.076135e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 994 NE_Lyso_125 OD1_Lyso_127 1 0.000000e+00 6.049663e-08 ; 0.250310 -6.049663e-08 1.452806e-02 1.020519e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 995 NE_Lyso_125 OD2_Lyso_127 1 0.000000e+00 6.049663e-08 ; 0.250310 -6.049663e-08 1.452806e-02 1.020519e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 996 - NE_Lyso_125 N_Lyso_128 1 0.000000e+00 9.992050e-07 ; 0.316207 -9.992050e-07 5.706775e-04 1.642325e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 971 999 + NE_Lyso_125 C_Lyso_127 1 0.000000e+00 1.615713e-06 ; 0.329127 -1.615713e-06 0.000000e+00 2.297637e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 997 + NE_Lyso_125 O_Lyso_127 1 0.000000e+00 4.977257e-07 ; 0.298366 -4.977257e-07 0.000000e+00 7.251397e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 971 998 NE_Lyso_125 CA_Lyso_128 1 4.287475e-03 3.713892e-05 ; 0.453181 1.237411e-01 2.543576e-02 2.351495e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 971 1000 NE_Lyso_125 CB_Lyso_128 1 3.257663e-03 8.207517e-06 ; 0.368879 3.232515e-01 7.298445e-01 1.451532e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 1001 NE_Lyso_125 CG_Lyso_128 1 3.329735e-03 9.518973e-06 ; 0.376730 2.911852e-01 7.511536e-01 2.768870e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 971 1002 NE_Lyso_125 CD_Lyso_128 1 9.034056e-04 6.676154e-07 ; 0.300682 3.056182e-01 6.746496e-01 1.883802e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 971 1003 NE_Lyso_125 OE1_Lyso_128 1 2.397224e-04 4.908345e-08 ; 0.242775 2.926997e-01 5.806379e-01 2.078847e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 1004 NE_Lyso_125 OE2_Lyso_128 1 2.397224e-04 4.908345e-08 ; 0.242775 2.926997e-01 5.806379e-01 2.078847e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 971 1005 + NE_Lyso_125 CB_Lyso_129 1 0.000000e+00 2.844673e-06 ; 0.345013 -2.844673e-06 0.000000e+00 1.836657e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 971 1010 CZ_Lyso_125 C_Lyso_125 1 0.000000e+00 1.934114e-06 ; 0.334098 -1.934114e-06 6.826427e-03 7.220920e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 975 + CZ_Lyso_125 O_Lyso_125 1 0.000000e+00 9.631452e-07 ; 0.315240 -9.631452e-07 0.000000e+00 4.232722e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 976 CZ_Lyso_125 N_Lyso_126 1 0.000000e+00 1.685054e-06 ; 0.330282 -1.685054e-06 2.276815e-03 4.904787e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 972 977 - CZ_Lyso_125 CA_Lyso_126 1 0.000000e+00 5.643815e-06 ; 0.365284 -5.643815e-06 9.022500e-04 7.902385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 978 - CZ_Lyso_125 CA_Lyso_127 1 0.000000e+00 1.091545e-05 ; 0.385925 -1.091545e-05 1.155800e-04 1.296107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 992 + CZ_Lyso_125 CA_Lyso_126 1 0.000000e+00 4.709942e-06 ; 0.359819 -4.709942e-06 9.022500e-04 7.902385e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 978 + CZ_Lyso_125 CB_Lyso_126 1 0.000000e+00 6.805053e-06 ; 0.371025 -6.805053e-06 0.000000e+00 2.344002e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 979 + CZ_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.978328e-06 ; 0.346336 -2.978328e-06 0.000000e+00 3.748612e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 981 + CZ_Lyso_125 NE1_Lyso_126 1 0.000000e+00 2.320629e-06 ; 0.339209 -2.320629e-06 0.000000e+00 4.467022e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 972 983 + CZ_Lyso_125 CE2_Lyso_126 1 0.000000e+00 2.853994e-06 ; 0.345108 -2.853994e-06 0.000000e+00 2.741065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 984 + CZ_Lyso_125 CE3_Lyso_126 1 0.000000e+00 2.828721e-06 ; 0.344852 -2.828721e-06 0.000000e+00 2.572080e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 985 + CZ_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 2.882962e-06 ; 0.345398 -2.882962e-06 0.000000e+00 2.948450e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 986 + CZ_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 2.933882e-06 ; 0.345902 -2.933882e-06 0.000000e+00 3.351755e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 987 + CZ_Lyso_125 CH2_Lyso_126 1 0.000000e+00 2.798350e-06 ; 0.344542 -2.798350e-06 0.000000e+00 2.382737e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 988 + CZ_Lyso_125 C_Lyso_126 1 0.000000e+00 2.972068e-06 ; 0.346275 -2.972068e-06 0.000000e+00 3.689990e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 989 + CZ_Lyso_125 O_Lyso_126 1 0.000000e+00 1.016295e-06 ; 0.316654 -1.016295e-06 0.000000e+00 1.110896e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 990 + CZ_Lyso_125 CA_Lyso_127 1 0.000000e+00 5.882121e-06 ; 0.366545 -5.882121e-06 1.155800e-04 1.296107e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 992 CZ_Lyso_125 CB_Lyso_127 1 0.000000e+00 3.519584e-06 ; 0.351189 -3.519584e-06 2.836612e-03 1.402265e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 993 CZ_Lyso_125 CG_Lyso_127 1 0.000000e+00 1.154427e-06 ; 0.320035 -1.154427e-06 1.658535e-02 1.351995e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 994 CZ_Lyso_125 OD1_Lyso_127 1 0.000000e+00 1.044862e-06 ; 0.317386 -1.044862e-06 1.439018e-02 1.086527e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 995 CZ_Lyso_125 OD2_Lyso_127 1 0.000000e+00 1.044862e-06 ; 0.317386 -1.044862e-06 1.439018e-02 1.086527e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 996 - CZ_Lyso_125 N_Lyso_128 1 0.000000e+00 2.138646e-06 ; 0.336908 -2.138646e-06 9.349000e-05 1.874050e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 972 999 + CZ_Lyso_125 C_Lyso_127 1 0.000000e+00 2.664883e-06 ; 0.343141 -2.664883e-06 0.000000e+00 1.702702e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 997 + CZ_Lyso_125 O_Lyso_127 1 0.000000e+00 1.031631e-06 ; 0.317049 -1.031631e-06 0.000000e+00 5.833620e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 972 998 CZ_Lyso_125 CA_Lyso_128 1 6.105279e-03 7.717280e-05 ; 0.482643 1.207499e-01 3.693984e-02 3.617357e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 1000 CZ_Lyso_125 CB_Lyso_128 1 4.012957e-03 1.447112e-05 ; 0.391597 2.782063e-01 5.364708e-01 2.538537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 1001 CZ_Lyso_125 CG_Lyso_128 1 2.711687e-03 7.310773e-06 ; 0.373067 2.514523e-01 6.603969e-01 5.229075e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 972 1002 CZ_Lyso_125 CD_Lyso_128 1 1.780609e-03 2.996997e-06 ; 0.344895 2.644788e-01 7.614662e-01 4.692547e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 972 1003 CZ_Lyso_125 OE1_Lyso_128 1 7.958495e-04 5.956893e-07 ; 0.301322 2.658166e-01 6.037860e-01 3.626277e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 1004 CZ_Lyso_125 OE2_Lyso_128 1 7.958495e-04 5.956893e-07 ; 0.301322 2.658166e-01 6.037860e-01 3.626277e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 972 1005 -NH1_Lyso_125 C_Lyso_125 1 0.000000e+00 1.526197e-06 ; 0.327568 -1.526197e-06 1.332375e-03 3.269200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 975 -NH1_Lyso_125 N_Lyso_126 1 0.000000e+00 5.930699e-07 ; 0.302756 -5.930699e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 977 -NH1_Lyso_125 CA_Lyso_126 1 0.000000e+00 8.568188e-06 ; 0.378217 -8.568188e-06 9.989825e-04 2.355610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 978 -NH1_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.030249e-06 ; 0.335451 -2.030249e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 981 -NH1_Lyso_125 CA_Lyso_127 1 0.000000e+00 6.731948e-06 ; 0.370691 -6.731948e-06 1.078000e-03 1.151437e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 992 -NH1_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.108583e-06 ; 0.372376 -7.108583e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 993 + CZ_Lyso_125 CA_Lyso_129 1 0.000000e+00 1.449658e-05 ; 0.395159 -1.449658e-05 0.000000e+00 2.972637e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 972 1009 + CZ_Lyso_125 CB_Lyso_129 1 0.000000e+00 5.572365e-06 ; 0.364897 -5.572365e-06 0.000000e+00 4.649432e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 972 1010 +NH1_Lyso_125 N_Lyso_126 1 0.000000e+00 4.513203e-07 ; 0.295942 -4.513203e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 977 +NH1_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.771988e-06 ; 0.353222 -3.771988e-06 0.000000e+00 9.045962e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 978 +NH1_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.634567e-06 ; 0.329445 -1.634567e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 981 +NH1_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.283033e-06 ; 0.322864 -1.283033e-06 0.000000e+00 3.105497e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 973 983 +NH1_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.568952e-06 ; 0.328323 -1.568952e-06 0.000000e+00 1.875785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 984 +NH1_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.553481e-06 ; 0.328052 -1.553481e-06 0.000000e+00 1.754025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 985 +NH1_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.607450e-06 ; 0.328987 -1.607450e-06 0.000000e+00 2.216733e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 986 +NH1_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.666524e-06 ; 0.329977 -1.666524e-06 0.000000e+00 2.864240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 987 +NH1_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 0.000000e+00 2.069997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 988 +NH1_Lyso_125 C_Lyso_126 1 0.000000e+00 1.572221e-06 ; 0.328380 -1.572221e-06 0.000000e+00 1.902577e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 989 +NH1_Lyso_125 O_Lyso_126 1 0.000000e+00 9.635613e-07 ; 0.315251 -9.635613e-07 0.000000e+00 6.358252e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 973 990 +NH1_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.961524e-06 ; 0.361383 -4.961524e-06 0.000000e+00 9.809082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 992 +NH1_Lyso_125 CB_Lyso_127 1 0.000000e+00 5.321834e-06 ; 0.363501 -5.321834e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 993 NH1_Lyso_125 CG_Lyso_127 1 0.000000e+00 7.702743e-07 ; 0.309424 -7.702743e-07 1.755738e-02 1.551322e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 994 NH1_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 995 NH1_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 996 -NH1_Lyso_125 N_Lyso_128 1 0.000000e+00 1.005742e-06 ; 0.316379 -1.005742e-06 5.434625e-04 8.903775e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 973 999 +NH1_Lyso_125 C_Lyso_127 1 0.000000e+00 1.513189e-06 ; 0.327334 -1.513189e-06 0.000000e+00 1.472735e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 997 +NH1_Lyso_125 O_Lyso_127 1 0.000000e+00 5.441391e-07 ; 0.300591 -5.441391e-07 0.000000e+00 3.457145e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 973 998 NH1_Lyso_125 CA_Lyso_128 1 2.998471e-03 2.764348e-05 ; 0.457912 8.131054e-02 2.973731e-02 6.220020e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 1000 NH1_Lyso_125 CB_Lyso_128 1 1.049685e-03 1.558314e-06 ; 0.337753 1.767678e-01 8.009890e-02 2.669210e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 1001 NH1_Lyso_125 CG_Lyso_128 1 1.657586e-03 2.957604e-06 ; 0.348266 2.322480e-01 7.389893e-01 8.467365e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 973 1002 NH1_Lyso_125 CD_Lyso_128 1 6.013932e-04 3.849842e-07 ; 0.293572 2.348627e-01 7.639101e-01 8.323402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 973 1003 NH1_Lyso_125 OE1_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 1004 NH1_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 973 1005 -NH2_Lyso_125 C_Lyso_125 1 0.000000e+00 1.526197e-06 ; 0.327568 -1.526197e-06 1.332375e-03 3.269200e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 975 -NH2_Lyso_125 N_Lyso_126 1 0.000000e+00 5.930699e-07 ; 0.302756 -5.930699e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 977 -NH2_Lyso_125 CA_Lyso_126 1 0.000000e+00 8.568188e-06 ; 0.378217 -8.568188e-06 9.989825e-04 2.355610e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 978 -NH2_Lyso_125 CD1_Lyso_126 1 0.000000e+00 2.030249e-06 ; 0.335451 -2.030249e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 981 -NH2_Lyso_125 CA_Lyso_127 1 0.000000e+00 6.731948e-06 ; 0.370691 -6.731948e-06 1.078000e-03 1.151437e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 992 -NH2_Lyso_125 CB_Lyso_127 1 0.000000e+00 7.108583e-06 ; 0.372376 -7.108583e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 993 +NH1_Lyso_125 CA_Lyso_129 1 0.000000e+00 8.256664e-06 ; 0.377051 -8.256664e-06 0.000000e+00 2.596108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 973 1009 +NH1_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.207475e-06 ; 0.348482 -3.207475e-06 0.000000e+00 4.363662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 973 1010 +NH2_Lyso_125 N_Lyso_126 1 0.000000e+00 4.513203e-07 ; 0.295942 -4.513203e-07 4.994400e-04 6.098927e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 977 +NH2_Lyso_125 CA_Lyso_126 1 0.000000e+00 3.771988e-06 ; 0.353222 -3.771988e-06 0.000000e+00 9.045962e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 978 +NH2_Lyso_125 CD1_Lyso_126 1 0.000000e+00 1.634567e-06 ; 0.329445 -1.634567e-06 2.589175e-04 2.493467e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 981 +NH2_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.283033e-06 ; 0.322864 -1.283033e-06 0.000000e+00 3.105497e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 974 983 +NH2_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.568952e-06 ; 0.328323 -1.568952e-06 0.000000e+00 1.875785e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 984 +NH2_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.553481e-06 ; 0.328052 -1.553481e-06 0.000000e+00 1.754025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 985 +NH2_Lyso_125 CZ2_Lyso_126 1 0.000000e+00 1.607450e-06 ; 0.328987 -1.607450e-06 0.000000e+00 2.216733e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 986 +NH2_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 1.666524e-06 ; 0.329977 -1.666524e-06 0.000000e+00 2.864240e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 987 +NH2_Lyso_125 CH2_Lyso_126 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 0.000000e+00 2.069997e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 988 +NH2_Lyso_125 C_Lyso_126 1 0.000000e+00 1.572221e-06 ; 0.328380 -1.572221e-06 0.000000e+00 1.902577e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 989 +NH2_Lyso_125 O_Lyso_126 1 0.000000e+00 9.635613e-07 ; 0.315251 -9.635613e-07 0.000000e+00 6.358252e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 974 990 +NH2_Lyso_125 CA_Lyso_127 1 0.000000e+00 4.961524e-06 ; 0.361383 -4.961524e-06 0.000000e+00 9.809082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 992 +NH2_Lyso_125 CB_Lyso_127 1 0.000000e+00 5.321834e-06 ; 0.363501 -5.321834e-06 5.992250e-05 8.433240e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 993 NH2_Lyso_125 CG_Lyso_127 1 0.000000e+00 7.702743e-07 ; 0.309424 -7.702743e-07 1.755738e-02 1.551322e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 994 NH2_Lyso_125 OD1_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 995 NH2_Lyso_125 OD2_Lyso_127 1 0.000000e+00 2.282076e-07 ; 0.279594 -2.282076e-07 1.692537e-02 1.249302e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 996 -NH2_Lyso_125 N_Lyso_128 1 0.000000e+00 1.005742e-06 ; 0.316379 -1.005742e-06 5.434625e-04 8.903775e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 974 999 +NH2_Lyso_125 C_Lyso_127 1 0.000000e+00 1.513189e-06 ; 0.327334 -1.513189e-06 0.000000e+00 1.472735e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 997 +NH2_Lyso_125 O_Lyso_127 1 0.000000e+00 5.441391e-07 ; 0.300591 -5.441391e-07 0.000000e+00 3.457145e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 974 998 NH2_Lyso_125 CA_Lyso_128 1 2.998471e-03 2.764348e-05 ; 0.457912 8.131054e-02 2.973731e-02 6.220020e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 1000 NH2_Lyso_125 CB_Lyso_128 1 1.049685e-03 1.558314e-06 ; 0.337753 1.767678e-01 8.009890e-02 2.669210e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 1001 NH2_Lyso_125 CG_Lyso_128 1 1.657586e-03 2.957604e-06 ; 0.348266 2.322480e-01 7.389893e-01 8.467365e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 974 1002 NH2_Lyso_125 CD_Lyso_128 1 6.013932e-04 3.849842e-07 ; 0.293572 2.348627e-01 7.639101e-01 8.323402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 974 1003 NH2_Lyso_125 OE1_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 1004 NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e-01 6.526379e-01 5.923945e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 974 1005 +NH2_Lyso_125 CA_Lyso_129 1 0.000000e+00 8.256664e-06 ; 0.377051 -8.256664e-06 0.000000e+00 2.596108e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 974 1009 +NH2_Lyso_125 CB_Lyso_129 1 0.000000e+00 3.207475e-06 ; 0.348482 -3.207475e-06 0.000000e+00 4.363662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 974 1010 C_Lyso_125 CG_Lyso_126 1 0.000000e+00 5.846224e-06 ; 0.366359 -5.846224e-06 9.999925e-01 9.464461e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 980 C_Lyso_125 CD1_Lyso_126 1 0.000000e+00 4.607868e-05 ; 0.435136 -4.607868e-05 7.396212e-01 6.511297e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 981 C_Lyso_125 CD2_Lyso_126 1 0.000000e+00 3.904538e-06 ; 0.354240 -3.904538e-06 9.951291e-01 2.973800e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 982 - C_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.722259e-06 ; 0.330883 -1.722259e-06 6.325975e-04 1.068781e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 975 983 + C_Lyso_125 NE1_Lyso_126 1 0.000000e+00 1.473327e-06 ; 0.326607 -1.473327e-06 6.325975e-04 1.068781e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 975 983 C_Lyso_125 CE2_Lyso_126 1 0.000000e+00 1.723667e-05 ; 0.400902 -1.723667e-05 1.218341e-02 4.234027e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 984 C_Lyso_125 CE3_Lyso_126 1 1.353942e-03 4.927471e-06 ; 0.392197 9.300705e-02 8.701546e-01 1.453246e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 985 C_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 4.440099e-06 ; 0.358055 -4.440099e-06 1.727180e-02 8.284305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 987 @@ -52572,6 +59692,7 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- C_Lyso_125 OD1_Lyso_127 1 4.472894e-04 4.686719e-07 ; 0.318699 1.067206e-01 2.288389e-01 2.935410e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 975 995 C_Lyso_125 OD2_Lyso_127 1 4.472894e-04 4.686719e-07 ; 0.318699 1.067206e-01 2.288389e-01 2.935410e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 975 996 C_Lyso_125 C_Lyso_127 1 3.733565e-03 1.966321e-05 ; 0.417114 1.772283e-01 9.166688e-01 3.027752e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 975 997 + C_Lyso_125 O_Lyso_127 1 0.000000e+00 4.910931e-07 ; 0.298033 -4.910931e-07 0.000000e+00 2.938933e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 975 998 C_Lyso_125 N_Lyso_128 1 2.292485e-03 4.460392e-06 ; 0.353328 2.945642e-01 9.995790e-01 3.452650e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 975 999 C_Lyso_125 CA_Lyso_128 1 5.932447e-03 3.109081e-05 ; 0.416773 2.829930e-01 9.999790e-01 4.315450e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 975 1000 C_Lyso_125 CB_Lyso_128 1 5.023375e-03 2.084340e-05 ; 0.400863 3.026653e-01 9.944539e-01 2.939130e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 975 1001 @@ -52584,8 +59705,12 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- O_Lyso_125 O_Lyso_125 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 976 O_Lyso_125 CB_Lyso_126 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999523e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 976 979 O_Lyso_125 CG_Lyso_126 1 0.000000e+00 1.771688e-06 ; 0.331664 -1.771688e-06 3.537162e-03 3.919864e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 980 - O_Lyso_125 CD2_Lyso_126 1 0.000000e+00 1.362329e-06 ; 0.324482 -1.362329e-06 9.691350e-04 7.710124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 982 + O_Lyso_125 CD1_Lyso_126 1 0.000000e+00 3.204244e-06 ; 0.348453 -3.204244e-06 0.000000e+00 2.879210e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 981 + O_Lyso_125 CD2_Lyso_126 1 0.000000e+00 1.312200e-06 ; 0.323469 -1.312200e-06 9.691350e-04 7.710124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 982 + O_Lyso_125 NE1_Lyso_126 1 0.000000e+00 4.825732e-07 ; 0.297598 -4.825732e-07 0.000000e+00 3.703102e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 976 983 + O_Lyso_125 CE2_Lyso_126 1 0.000000e+00 5.651498e-07 ; 0.301541 -5.651498e-07 0.000000e+00 1.735438e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 984 O_Lyso_125 CE3_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.644708e-02 7.244144e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 985 + O_Lyso_125 CZ3_Lyso_126 1 0.000000e+00 3.337340e-07 ; 0.288591 -3.337340e-07 0.000000e+00 7.574305e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 987 O_Lyso_125 C_Lyso_126 1 0.000000e+00 4.300989e-07 ; 0.294757 -4.300989e-07 9.999908e-01 9.795984e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 989 O_Lyso_125 O_Lyso_126 1 0.000000e+00 3.198268e-06 ; 0.348398 -3.198268e-06 9.999828e-01 8.563246e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 976 990 O_Lyso_125 N_Lyso_127 1 0.000000e+00 1.028857e-06 ; 0.316978 -1.028857e-06 9.993421e-01 5.955498e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 976 991 @@ -52607,7 +59732,6 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- O_Lyso_125 N_Lyso_129 1 3.802450e-04 1.063134e-07 ; 0.255714 3.399999e-01 9.999990e-01 2.065850e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 976 1008 O_Lyso_125 CA_Lyso_129 1 1.973632e-03 2.864138e-06 ; 0.336476 3.399996e-01 9.999930e-01 6.903650e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 976 1009 O_Lyso_125 CB_Lyso_129 1 9.381648e-04 6.471714e-07 ; 0.297251 3.400000e-01 1.000000e+00 8.120750e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 976 1010 - O_Lyso_125 C_Lyso_129 1 0.000000e+00 9.448251e-07 ; 0.314736 -9.448251e-07 5.670050e-04 2.496750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 976 1011 O_Lyso_125 O_Lyso_129 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1012 O_Lyso_125 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1017 O_Lyso_125 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 976 1024 @@ -52661,13 +59785,11 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- N_Lyso_126 OD1_Lyso_127 1 5.995032e-04 8.194665e-07 ; 0.333137 1.096457e-01 1.760648e-01 2.134844e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 995 N_Lyso_126 OD2_Lyso_127 1 5.995032e-04 8.194665e-07 ; 0.333137 1.096457e-01 1.760648e-01 2.134844e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 996 N_Lyso_126 C_Lyso_127 1 0.000000e+00 2.113499e-06 ; 0.336576 -2.113499e-06 1.853460e-01 5.092717e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 977 997 + N_Lyso_126 O_Lyso_127 1 0.000000e+00 2.560178e-07 ; 0.282286 -2.560178e-07 0.000000e+00 2.485994e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 977 998 N_Lyso_126 N_Lyso_128 1 3.230258e-03 1.084467e-05 ; 0.386957 2.405461e-01 5.182522e-01 5.061790e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 977 999 N_Lyso_126 CA_Lyso_128 1 1.113343e-02 1.210381e-04 ; 0.470669 2.560212e-01 3.918347e-01 2.841455e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 977 1000 N_Lyso_126 CB_Lyso_128 1 3.706008e-03 2.851028e-05 ; 0.444306 1.204346e-01 1.462508e-02 9.113625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1001 - N_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.300426e-06 ; 0.357102 -4.300426e-06 6.792275e-04 2.063442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1002 - N_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.752229e-06 ; 0.331359 -1.752229e-06 4.997800e-04 1.720125e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 977 1003 - N_Lyso_126 OE1_Lyso_128 1 0.000000e+00 4.103173e-07 ; 0.293603 -4.103173e-07 9.979325e-04 8.762500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 1004 - N_Lyso_126 OE2_Lyso_128 1 0.000000e+00 4.103173e-07 ; 0.293603 -4.103173e-07 9.979325e-04 8.762500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 977 1005 + N_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.877862e-06 ; 0.354038 -3.877862e-06 6.792275e-04 2.063442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 977 1002 N_Lyso_126 N_Lyso_129 1 1.501259e-03 5.761703e-06 ; 0.395685 9.779135e-02 9.459520e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 977 1008 N_Lyso_126 CA_Lyso_129 1 1.166126e-02 1.316724e-04 ; 0.473651 2.581880e-01 2.071568e-01 2.051225e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 977 1009 N_Lyso_126 CB_Lyso_129 1 6.945257e-03 3.806161e-05 ; 0.419888 3.168323e-01 6.403070e-01 6.598775e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 977 1010 @@ -52687,10 +59809,11 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CA_Lyso_126 CA_Lyso_128 1 0.000000e+00 2.983097e-05 ; 0.419652 -2.983097e-05 1.000000e+00 4.321617e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 978 1000 CA_Lyso_126 CB_Lyso_128 1 6.824150e-03 1.474658e-04 ; 0.527765 7.894887e-02 5.621665e-01 1.230528e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 978 1001 CA_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.879761e-04 ; 0.519677 -3.879761e-04 7.781090e-03 1.278463e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 978 1002 - CA_Lyso_126 CD_Lyso_128 1 0.000000e+00 7.237575e-06 ; 0.372935 -7.237575e-06 4.999350e-04 1.091702e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1003 - CA_Lyso_126 OE1_Lyso_128 1 0.000000e+00 3.981658e-06 ; 0.354818 -3.981658e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1004 - CA_Lyso_126 OE2_Lyso_128 1 0.000000e+00 3.981658e-06 ; 0.354818 -3.981658e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1005 + CA_Lyso_126 CD_Lyso_128 1 0.000000e+00 5.125865e-06 ; 0.362366 -5.125865e-06 4.999350e-04 1.091702e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1003 + CA_Lyso_126 OE1_Lyso_128 1 0.000000e+00 3.919475e-06 ; 0.354353 -3.919475e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1004 + CA_Lyso_126 OE2_Lyso_128 1 0.000000e+00 3.919475e-06 ; 0.354353 -3.919475e-06 1.276672e-03 4.261565e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 978 1005 CA_Lyso_126 C_Lyso_128 1 8.834400e-03 1.212567e-04 ; 0.489315 1.609120e-01 6.658964e-01 3.010716e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 978 1006 + CA_Lyso_126 O_Lyso_128 1 0.000000e+00 2.590861e-06 ; 0.342337 -2.590861e-06 0.000000e+00 3.239489e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 978 1007 CA_Lyso_126 N_Lyso_129 1 5.323662e-03 2.581589e-05 ; 0.411414 2.744567e-01 9.999703e-01 5.085810e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 978 1008 CA_Lyso_126 CA_Lyso_129 1 7.306647e-03 6.393782e-05 ; 0.453949 2.087461e-01 9.999907e-01 1.800986e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 978 1009 CA_Lyso_126 CB_Lyso_129 1 2.868877e-03 9.338649e-06 ; 0.384972 2.203332e-01 1.000000e+00 1.441059e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 978 1010 @@ -52722,10 +59845,20 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CB_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.563619e-06 ; 0.342035 -2.563619e-06 1.162548e-01 3.313325e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 995 CB_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.563619e-06 ; 0.342035 -2.563619e-06 1.162548e-01 3.313325e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 996 CB_Lyso_126 C_Lyso_127 1 0.000000e+00 9.891778e-05 ; 0.463738 -9.891778e-05 2.842160e-02 6.705112e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 997 + CB_Lyso_126 O_Lyso_127 1 0.000000e+00 2.087303e-06 ; 0.336227 -2.087303e-06 0.000000e+00 3.371174e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 979 998 + CB_Lyso_126 N_Lyso_128 1 0.000000e+00 3.419475e-06 ; 0.350346 -3.419475e-06 0.000000e+00 1.063775e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 979 999 + CB_Lyso_126 CA_Lyso_128 1 0.000000e+00 2.784249e-05 ; 0.417246 -2.784249e-05 0.000000e+00 1.433760e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1000 + CB_Lyso_126 CB_Lyso_128 1 0.000000e+00 1.286528e-05 ; 0.391248 -1.286528e-05 0.000000e+00 7.494297e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 979 1001 + CB_Lyso_126 CG_Lyso_128 1 0.000000e+00 1.715236e-05 ; 0.400738 -1.715236e-05 0.000000e+00 7.877002e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 979 1002 + CB_Lyso_126 CD_Lyso_128 1 0.000000e+00 4.156750e-06 ; 0.356092 -4.156750e-06 0.000000e+00 2.137116e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1003 + CB_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.646105e-06 ; 0.329639 -1.646105e-06 0.000000e+00 9.551977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 1004 + CB_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.646105e-06 ; 0.329639 -1.646105e-06 0.000000e+00 9.551977e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 979 1005 + CB_Lyso_126 C_Lyso_128 1 0.000000e+00 4.085329e-06 ; 0.355579 -4.085329e-06 0.000000e+00 3.315027e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1006 + CB_Lyso_126 O_Lyso_128 1 0.000000e+00 3.353657e-06 ; 0.349779 -3.353657e-06 0.000000e+00 3.830020e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 979 1007 + CB_Lyso_126 N_Lyso_129 1 0.000000e+00 1.419551e-06 ; 0.325596 -1.419551e-06 0.000000e+00 7.171555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 979 1008 CB_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.668707e-04 ; 0.484394 -1.668707e-04 4.713218e-02 2.323334e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1009 CB_Lyso_126 CB_Lyso_129 1 7.550276e-03 9.038658e-05 ; 0.478289 1.576746e-01 3.377558e-01 1.625252e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1010 - CB_Lyso_126 CA_Lyso_130 1 0.000000e+00 7.482659e-05 ; 0.453076 -7.482659e-05 2.075000e-07 1.364607e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1014 - CB_Lyso_126 CB_Lyso_130 1 0.000000e+00 1.196316e-05 ; 0.388884 -1.196316e-05 1.221770e-03 1.571602e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1015 + CB_Lyso_126 CB_Lyso_130 1 0.000000e+00 1.167271e-05 ; 0.388089 -1.167271e-05 1.221770e-03 1.571602e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1015 CB_Lyso_126 CA_Lyso_153 1 2.221162e-02 4.477739e-04 ; 0.521691 2.754493e-01 2.887698e-01 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 979 1203 CB_Lyso_126 CB_Lyso_153 1 3.320984e-03 3.345008e-05 ; 0.464717 8.242831e-02 7.038507e-03 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 979 1204 CB_Lyso_126 C_Lyso_153 1 6.745043e-03 3.429113e-05 ; 0.414667 3.316865e-01 8.521654e-01 1.892500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 979 1205 @@ -52747,9 +59880,23 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CG_Lyso_126 O_Lyso_126 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.053506e-01 6.873194e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 990 CG_Lyso_126 N_Lyso_127 1 0.000000e+00 2.807203e-05 ; 0.417532 -2.807203e-05 9.526957e-01 8.149862e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 991 CG_Lyso_126 CA_Lyso_127 1 0.000000e+00 2.129391e-04 ; 0.494335 -2.129391e-04 2.266196e-02 4.539448e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 992 - CG_Lyso_126 OD1_Lyso_127 1 0.000000e+00 9.835774e-07 ; 0.315792 -9.835774e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 995 - CG_Lyso_126 OD2_Lyso_127 1 0.000000e+00 9.835774e-07 ; 0.315792 -9.835774e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 996 - CG_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.492135e-06 ; 0.364456 -5.492135e-06 4.989925e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 980 1204 + CG_Lyso_126 CB_Lyso_127 1 0.000000e+00 3.845455e-06 ; 0.353790 -3.845455e-06 0.000000e+00 4.560698e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 993 + CG_Lyso_126 CG_Lyso_127 1 0.000000e+00 9.227255e-07 ; 0.314116 -9.227255e-07 0.000000e+00 7.969825e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 994 + CG_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.988157e-07 ; 0.310363 -7.988157e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 995 + CG_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.988157e-07 ; 0.310363 -7.988157e-07 2.368000e-04 5.104430e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 996 + CG_Lyso_126 C_Lyso_127 1 0.000000e+00 2.046878e-06 ; 0.335679 -2.046878e-06 0.000000e+00 1.363806e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 997 + CG_Lyso_126 O_Lyso_127 1 0.000000e+00 8.323565e-07 ; 0.311429 -8.323565e-07 0.000000e+00 1.365183e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 998 + CG_Lyso_126 N_Lyso_128 1 0.000000e+00 5.471152e-07 ; 0.300728 -5.471152e-07 0.000000e+00 7.987852e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 999 + CG_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.276949e-06 ; 0.368535 -6.276949e-06 0.000000e+00 1.899738e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1000 + CG_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.672068e-06 ; 0.343218 -2.672068e-06 0.000000e+00 1.179808e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 1001 + CG_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.295641e-06 ; 0.349270 -3.295641e-06 0.000000e+00 1.704649e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 980 1002 + CG_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.880803e-06 ; 0.345377 -2.880803e-06 0.000000e+00 2.932465e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1003 + CG_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.172673e-07 ; 0.307591 -7.172673e-07 0.000000e+00 2.300400e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 1004 + CG_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.172673e-07 ; 0.307591 -7.172673e-07 0.000000e+00 2.300400e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 980 1005 + CG_Lyso_126 C_Lyso_128 1 0.000000e+00 2.659375e-06 ; 0.343082 -2.659375e-06 0.000000e+00 1.679250e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1006 + CG_Lyso_126 O_Lyso_128 1 0.000000e+00 3.705707e-07 ; 0.291120 -3.705707e-07 0.000000e+00 5.835055e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1007 + CG_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.483369e-05 ; 0.395917 -1.483369e-05 0.000000e+00 3.519905e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1009 + CG_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.651578e-06 ; 0.365326 -5.651578e-06 0.000000e+00 5.188280e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 980 1010 CG_Lyso_126 C_Lyso_153 1 5.013020e-03 2.747041e-05 ; 0.419882 2.287040e-01 1.174633e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1205 CG_Lyso_126 O_Lyso_153 1 2.207929e-03 3.823594e-06 ; 0.346536 3.187413e-01 6.642651e-01 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1206 CG_Lyso_126 N_Lyso_154 1 1.405310e-03 6.424525e-06 ; 0.407391 7.684987e-02 6.322105e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 1207 @@ -52761,90 +59908,201 @@ NH2_Lyso_125 OE2_Lyso_128 1 1.963502e-04 3.944417e-08 ; 0.242006 2.443542e- CG_Lyso_126 NH2_Lyso_154 1 7.855747e-04 2.111776e-06 ; 0.372887 7.305790e-02 5.877225e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 980 1215 CG_Lyso_126 C_Lyso_154 1 5.703997e-03 2.468115e-05 ; 0.403674 3.295590e-01 8.179840e-01 2.496500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 980 1216 CG_Lyso_126 O_Lyso_154 1 1.422696e-03 1.495991e-06 ; 0.318887 3.382481e-01 9.668510e-01 2.499000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 980 1217 - CG_Lyso_126 CA_Lyso_155 1 0.000000e+00 1.391972e-05 ; 0.393824 -1.391972e-05 9.326050e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 980 1219 CD1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 3.390264e-06 ; 0.350095 -3.390264e-06 1.000000e+00 9.999882e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 987 CD1_Lyso_126 CH2_Lyso_126 1 0.000000e+00 3.557309e-06 ; 0.351501 -3.557309e-06 1.000000e+00 9.999954e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 988 CD1_Lyso_126 C_Lyso_126 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 8.216364e-01 9.655445e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 989 -CD1_Lyso_126 O_Lyso_126 1 0.000000e+00 4.707272e-06 ; 0.359802 -4.707272e-06 4.865000e-06 3.114002e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 990 +CD1_Lyso_126 O_Lyso_126 1 0.000000e+00 3.987962e-06 ; 0.354865 -3.987962e-06 4.865000e-06 3.114002e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 990 CD1_Lyso_126 N_Lyso_127 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.415237e-02 4.173779e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 991 CD1_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.583690e-05 ; 0.398082 -1.583690e-05 3.046120e-03 3.422837e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 992 -CD1_Lyso_126 CB_Lyso_127 1 0.000000e+00 5.754771e-06 ; 0.365877 -5.754771e-06 8.898200e-04 9.356146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 993 -CD1_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.543164e-06 ; 0.341807 -2.543164e-06 9.974425e-04 2.178205e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 994 -CD1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.163246e-06 ; 0.320238 -1.163246e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 995 -CD1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.163246e-06 ; 0.320238 -1.163246e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 996 -CD1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.527858e-05 ; 0.396893 -1.527858e-05 4.719300e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1203 +CD1_Lyso_126 CB_Lyso_127 1 0.000000e+00 5.288140e-06 ; 0.363308 -5.288140e-06 8.898200e-04 9.356146e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 993 +CD1_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.397073e-06 ; 0.340126 -2.397073e-06 9.974425e-04 2.178205e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 994 +CD1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.150169e-06 ; 0.319936 -1.150169e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 995 +CD1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.150169e-06 ; 0.319936 -1.150169e-06 1.268015e-03 1.174421e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 996 +CD1_Lyso_126 C_Lyso_127 1 0.000000e+00 2.736015e-06 ; 0.343896 -2.736015e-06 0.000000e+00 1.636444e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 997 +CD1_Lyso_126 O_Lyso_127 1 0.000000e+00 2.815230e-06 ; 0.344714 -2.815230e-06 0.000000e+00 1.656318e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 998 +CD1_Lyso_126 N_Lyso_128 1 0.000000e+00 1.426080e-06 ; 0.325721 -1.426080e-06 0.000000e+00 2.480693e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 999 +CD1_Lyso_126 CA_Lyso_128 1 0.000000e+00 1.161146e-05 ; 0.387919 -1.161146e-05 0.000000e+00 5.955952e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1000 +CD1_Lyso_126 CB_Lyso_128 1 0.000000e+00 7.289480e-06 ; 0.373157 -7.289480e-06 0.000000e+00 3.100752e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1001 +CD1_Lyso_126 CG_Lyso_128 1 0.000000e+00 8.404183e-06 ; 0.377608 -8.404183e-06 0.000000e+00 3.048005e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1002 +CD1_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.162937e-06 ; 0.337225 -2.162937e-06 0.000000e+00 1.112644e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1003 +CD1_Lyso_126 OE1_Lyso_128 1 0.000000e+00 9.544620e-07 ; 0.315002 -9.544620e-07 0.000000e+00 5.925972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 1004 +CD1_Lyso_126 OE2_Lyso_128 1 0.000000e+00 9.544620e-07 ; 0.315002 -9.544620e-07 0.000000e+00 5.925972e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 981 1005 +CD1_Lyso_126 C_Lyso_128 1 0.000000e+00 1.183256e-06 ; 0.320693 -1.183256e-06 0.000000e+00 6.258352e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1006 +CD1_Lyso_126 O_Lyso_128 1 0.000000e+00 2.954615e-06 ; 0.346105 -2.954615e-06 0.000000e+00 8.448402e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1007 +CD1_Lyso_126 CA_Lyso_129 1 0.000000e+00 5.748741e-06 ; 0.365846 -5.748741e-06 0.000000e+00 5.780497e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1009 +CD1_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.697709e-06 ; 0.365574 -5.697709e-06 0.000000e+00 5.530415e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 981 1010 CD1_Lyso_126 O_Lyso_153 1 1.486098e-03 3.994058e-06 ; 0.372873 1.382358e-01 2.059977e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1206 -CD1_Lyso_126 N_Lyso_154 1 0.000000e+00 1.794179e-06 ; 0.332013 -1.794179e-06 4.166250e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1207 CD1_Lyso_126 CA_Lyso_154 1 1.205216e-02 1.168551e-04 ; 0.461775 3.107577e-01 5.696697e-01 6.292500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 981 1208 CD1_Lyso_126 CG_Lyso_154 1 3.403338e-03 2.301456e-05 ; 0.434860 1.258194e-01 1.622178e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 981 1210 -CD1_Lyso_126 NE_Lyso_154 1 0.000000e+00 1.594309e-06 ; 0.328762 -1.594309e-06 9.915225e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1212 CD1_Lyso_126 NH1_Lyso_154 1 6.061331e-04 1.130331e-06 ; 0.350838 8.125882e-02 6.881882e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1214 CD1_Lyso_126 NH2_Lyso_154 1 6.061331e-04 1.130331e-06 ; 0.350838 8.125882e-02 6.881882e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 981 1215 CD1_Lyso_126 C_Lyso_154 1 5.716089e-03 3.054921e-05 ; 0.418135 2.673856e-01 2.472654e-01 1.112500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 981 1216 CD1_Lyso_126 O_Lyso_154 1 1.784632e-03 2.404414e-06 ; 0.332336 3.311526e-01 8.434569e-01 2.500750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 981 1217 CD2_Lyso_126 C_Lyso_126 1 0.000000e+00 2.604912e-05 ; 0.414938 -2.604912e-05 8.896982e-01 7.228570e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 989 +CD2_Lyso_126 O_Lyso_126 1 0.000000e+00 1.728270e-06 ; 0.330979 -1.728270e-06 0.000000e+00 1.983958e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 990 +CD2_Lyso_126 N_Lyso_127 1 0.000000e+00 1.609969e-06 ; 0.329029 -1.609969e-06 0.000000e+00 2.119990e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 991 +CD2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.138358e-05 ; 0.387278 -1.138358e-05 0.000000e+00 1.821479e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 992 +CD2_Lyso_126 CB_Lyso_127 1 0.000000e+00 3.118724e-06 ; 0.347668 -3.118724e-06 0.000000e+00 1.532838e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 993 +CD2_Lyso_126 CG_Lyso_127 1 0.000000e+00 9.765810e-07 ; 0.315604 -9.765810e-07 0.000000e+00 6.565112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 994 +CD2_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.902654e-07 ; 0.310085 -7.902654e-07 0.000000e+00 4.695200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 995 +CD2_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.902654e-07 ; 0.310085 -7.902654e-07 0.000000e+00 4.695200e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 996 +CD2_Lyso_126 C_Lyso_127 1 0.000000e+00 1.757856e-06 ; 0.331448 -1.757856e-06 0.000000e+00 5.772040e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 997 +CD2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.160467e-06 ; 0.320174 -1.160467e-06 0.000000e+00 8.742105e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 998 +CD2_Lyso_126 N_Lyso_128 1 0.000000e+00 1.656106e-06 ; 0.329805 -1.656106e-06 0.000000e+00 2.737680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 999 +CD2_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.687802e-06 ; 0.370488 -6.687802e-06 0.000000e+00 2.069294e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1000 +CD2_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.900031e-06 ; 0.345568 -2.900031e-06 0.000000e+00 1.166015e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1001 +CD2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.340524e-06 ; 0.349664 -3.340524e-06 0.000000e+00 1.409045e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1002 +CD2_Lyso_126 CD_Lyso_128 1 0.000000e+00 3.023944e-06 ; 0.346775 -3.023944e-06 0.000000e+00 4.204830e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1003 +CD2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.470867e-07 ; 0.308637 -7.470867e-07 0.000000e+00 3.078762e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 1004 +CD2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.470867e-07 ; 0.308637 -7.470867e-07 0.000000e+00 3.078762e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 982 1005 +CD2_Lyso_126 O_Lyso_128 1 0.000000e+00 9.657272e-07 ; 0.315310 -9.657272e-07 0.000000e+00 4.320080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1007 +CD2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.465959e-05 ; 0.395528 -1.465959e-05 0.000000e+00 3.225730e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1009 +CD2_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.510604e-06 ; 0.364558 -5.510604e-06 0.000000e+00 4.268437e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 982 1010 CD2_Lyso_126 CA_Lyso_153 1 5.677589e-03 7.188516e-05 ; 0.482776 1.121059e-01 1.245936e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1203 -CD2_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.200672e-06 ; 0.362804 -5.200672e-06 7.470050e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 982 1204 CD2_Lyso_126 C_Lyso_153 1 4.989545e-03 2.776883e-05 ; 0.420968 2.241322e-01 1.075712e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1205 CD2_Lyso_126 O_Lyso_153 1 1.741553e-03 2.312985e-06 ; 0.331543 3.278238e-01 7.911230e-01 2.502000e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1206 -CD2_Lyso_126 N_Lyso_154 1 0.000000e+00 1.819358e-06 ; 0.332399 -1.819358e-06 3.735150e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 1207 CD2_Lyso_126 CA_Lyso_154 1 1.212197e-02 1.137273e-04 ; 0.459249 3.230144e-01 7.211936e-01 2.496250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 982 1208 -CD2_Lyso_126 CD_Lyso_154 1 0.000000e+00 6.704903e-06 ; 0.370566 -6.704903e-06 9.822625e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 982 1211 -CD2_Lyso_126 NE_Lyso_154 1 0.000000e+00 2.464989e-06 ; 0.340919 -2.464989e-06 2.269500e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 982 1212 -CD2_Lyso_126 CZ_Lyso_154 1 0.000000e+00 3.545858e-06 ; 0.351407 -3.545858e-06 1.326875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1213 CD2_Lyso_126 C_Lyso_154 1 5.203278e-03 3.086870e-05 ; 0.425475 2.192682e-01 9.795980e-02 5.582500e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 982 1216 CD2_Lyso_126 O_Lyso_154 1 2.353105e-03 4.882246e-06 ; 0.357133 2.835326e-01 3.373675e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 982 1217 NE1_Lyso_126 CZ3_Lyso_126 1 0.000000e+00 2.306938e-06 ; 0.339042 -2.306938e-06 1.000000e+00 9.999936e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 987 -NE1_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.537369e-05 ; 0.397098 -1.537369e-05 4.019750e-05 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1203 -NE1_Lyso_126 C_Lyso_153 1 0.000000e+00 2.298542e-06 ; 0.338939 -2.298542e-06 4.999900e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1205 +NE1_Lyso_126 C_Lyso_126 1 0.000000e+00 1.769557e-06 ; 0.331631 -1.769557e-06 0.000000e+00 2.769419e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 989 +NE1_Lyso_126 O_Lyso_126 1 0.000000e+00 5.238992e-07 ; 0.299643 -5.238992e-07 0.000000e+00 7.882586e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 990 +NE1_Lyso_126 N_Lyso_127 1 0.000000e+00 9.125701e-07 ; 0.313826 -9.125701e-07 0.000000e+00 1.130961e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 991 +NE1_Lyso_126 CA_Lyso_127 1 0.000000e+00 7.839332e-06 ; 0.375425 -7.839332e-06 0.000000e+00 1.270010e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 992 +NE1_Lyso_126 CB_Lyso_127 1 0.000000e+00 2.655690e-06 ; 0.343043 -2.655690e-06 0.000000e+00 2.373644e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 993 +NE1_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.335573e-06 ; 0.323946 -1.335573e-06 0.000000e+00 6.588595e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 994 +NE1_Lyso_126 OD1_Lyso_127 1 0.000000e+00 6.038236e-07 ; 0.303209 -6.038236e-07 0.000000e+00 4.825962e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 995 +NE1_Lyso_126 OD2_Lyso_127 1 0.000000e+00 6.038236e-07 ; 0.303209 -6.038236e-07 0.000000e+00 4.825962e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 996 +NE1_Lyso_126 C_Lyso_127 1 0.000000e+00 1.332107e-06 ; 0.323876 -1.332107e-06 0.000000e+00 5.110859e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 997 +NE1_Lyso_126 O_Lyso_127 1 0.000000e+00 1.117658e-06 ; 0.319173 -1.117658e-06 0.000000e+00 1.023830e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 998 +NE1_Lyso_126 N_Lyso_128 1 0.000000e+00 4.673013e-07 ; 0.296802 -4.673013e-07 0.000000e+00 5.579952e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 999 +NE1_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.861264e-06 ; 0.375512 -7.861264e-06 0.000000e+00 3.176489e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1000 +NE1_Lyso_126 CB_Lyso_128 1 0.000000e+00 7.240309e-06 ; 0.372946 -7.240309e-06 0.000000e+00 1.944351e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1001 +NE1_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.567113e-06 ; 0.364868 -5.567113e-06 0.000000e+00 2.061647e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1002 +NE1_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.330959e-06 ; 0.323852 -1.330959e-06 0.000000e+00 1.014427e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1003 +NE1_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.486615e-07 ; 0.308691 -7.486615e-07 0.000000e+00 6.553252e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 1004 +NE1_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.486615e-07 ; 0.308691 -7.486615e-07 0.000000e+00 6.553252e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 983 1005 +NE1_Lyso_126 C_Lyso_128 1 0.000000e+00 2.277443e-06 ; 0.338678 -2.277443e-06 0.000000e+00 3.872542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1006 +NE1_Lyso_126 O_Lyso_128 1 0.000000e+00 2.262250e-06 ; 0.338489 -2.262250e-06 0.000000e+00 6.092755e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 1007 +NE1_Lyso_126 CA_Lyso_129 1 0.000000e+00 6.360519e-06 ; 0.368942 -6.360519e-06 0.000000e+00 5.701385e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1009 +NE1_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.938705e-06 ; 0.366838 -5.938705e-06 0.000000e+00 5.938547e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 983 1010 +NE1_Lyso_126 CB_Lyso_130 1 0.000000e+00 3.714403e-06 ; 0.352769 -3.714403e-06 0.000000e+00 1.779482e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 983 1015 NE1_Lyso_126 CA_Lyso_154 1 3.712694e-03 3.773098e-05 ; 0.465409 9.133141e-02 8.353790e-03 0.000000e+00 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 983 1208 -NE1_Lyso_126 CG_Lyso_154 1 0.000000e+00 5.149563e-06 ; 0.362505 -5.149563e-06 9.245200e-04 0.000000e+00 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 983 1210 -NE1_Lyso_126 CZ_Lyso_154 1 0.000000e+00 3.619589e-06 ; 0.352010 -3.619589e-06 6.335000e-06 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 983 1213 -NE1_Lyso_126 NH1_Lyso_154 1 0.000000e+00 1.436747e-06 ; 0.325923 -1.436747e-06 2.784600e-04 2.501000e-05 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 1214 -NE1_Lyso_126 NH2_Lyso_154 1 0.000000e+00 1.436747e-06 ; 0.325923 -1.436747e-06 2.784600e-04 2.501000e-05 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 983 1215 NE1_Lyso_126 O_Lyso_154 1 1.988829e-03 5.043005e-06 ; 0.369274 1.960854e-01 6.270611e-02 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 983 1217 -CE2_Lyso_126 CA_Lyso_153 1 0.000000e+00 1.516541e-05 ; 0.396647 -1.516541e-05 4.994750e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1203 -CE2_Lyso_126 CB_Lyso_153 1 0.000000e+00 5.892019e-06 ; 0.366597 -5.892019e-06 2.868675e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1204 -CE2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.772009e-06 ; 0.344270 -2.772009e-06 9.310750e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1205 +CE2_Lyso_126 C_Lyso_126 1 0.000000e+00 2.087036e-06 ; 0.336223 -2.087036e-06 0.000000e+00 1.706877e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 989 +CE2_Lyso_126 O_Lyso_126 1 0.000000e+00 6.170928e-07 ; 0.303759 -6.170928e-07 0.000000e+00 4.869122e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 990 +CE2_Lyso_126 N_Lyso_127 1 0.000000e+00 9.325239e-07 ; 0.314392 -9.325239e-07 0.000000e+00 4.404404e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 984 991 +CE2_Lyso_126 CA_Lyso_127 1 0.000000e+00 8.700098e-06 ; 0.378699 -8.700098e-06 0.000000e+00 6.479689e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 992 +CE2_Lyso_126 CB_Lyso_127 1 0.000000e+00 2.739057e-06 ; 0.343927 -2.739057e-06 0.000000e+00 9.274800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 993 +CE2_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.921393e-06 ; 0.345779 -2.921393e-06 0.000000e+00 3.247995e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 994 +CE2_Lyso_126 OD1_Lyso_127 1 0.000000e+00 7.226129e-07 ; 0.307781 -7.226129e-07 0.000000e+00 2.423782e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 995 +CE2_Lyso_126 OD2_Lyso_127 1 0.000000e+00 7.226129e-07 ; 0.307781 -7.226129e-07 0.000000e+00 2.423782e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 996 +CE2_Lyso_126 C_Lyso_127 1 0.000000e+00 1.416618e-06 ; 0.325540 -1.416618e-06 0.000000e+00 2.667744e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 997 +CE2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.070632e-06 ; 0.318031 -1.070632e-06 0.000000e+00 7.065551e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 998 +CE2_Lyso_126 N_Lyso_128 1 0.000000e+00 1.542451e-06 ; 0.327857 -1.542451e-06 0.000000e+00 1.672072e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 984 999 +CE2_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.041724e-06 ; 0.372083 -7.041724e-06 0.000000e+00 1.965168e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1000 +CE2_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.555681e-06 ; 0.351488 -3.555681e-06 0.000000e+00 1.163535e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1001 +CE2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.701118e-06 ; 0.352664 -3.701118e-06 0.000000e+00 1.341570e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1002 +CE2_Lyso_126 CD_Lyso_128 1 0.000000e+00 9.125594e-07 ; 0.313826 -9.125594e-07 0.000000e+00 6.278732e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1003 +CE2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.612510e-07 ; 0.309120 -7.612510e-07 0.000000e+00 3.535887e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 1004 +CE2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.612510e-07 ; 0.309120 -7.612510e-07 0.000000e+00 3.535887e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 984 1005 +CE2_Lyso_126 C_Lyso_128 1 0.000000e+00 2.670733e-06 ; 0.343204 -2.670733e-06 0.000000e+00 1.727965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1006 +CE2_Lyso_126 O_Lyso_128 1 0.000000e+00 9.473699e-07 ; 0.314806 -9.473699e-07 0.000000e+00 3.736080e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1007 +CE2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.501518e-05 ; 0.396318 -1.501518e-05 0.000000e+00 3.855147e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1009 +CE2_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.650070e-06 ; 0.365318 -5.650070e-06 0.000000e+00 5.177457e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1010 +CE2_Lyso_126 CB_Lyso_130 1 0.000000e+00 4.744442e-06 ; 0.360038 -4.744442e-06 0.000000e+00 1.477907e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 984 1015 CE2_Lyso_126 O_Lyso_153 1 1.609814e-03 4.304463e-06 ; 0.372555 1.505124e-01 2.608901e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1206 CE2_Lyso_126 CA_Lyso_154 1 5.426669e-03 6.229640e-05 ; 0.474958 1.181799e-01 1.400412e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 984 1208 -CE2_Lyso_126 CB_Lyso_154 1 0.000000e+00 7.326341e-06 ; 0.373314 -7.326341e-06 5.169575e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1209 -CE2_Lyso_126 CG_Lyso_154 1 0.000000e+00 6.687492e-06 ; 0.370486 -6.687492e-06 1.000087e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1210 -CE2_Lyso_126 CD_Lyso_154 1 0.000000e+00 1.292164e-05 ; 0.391390 -1.292164e-05 1.597500e-06 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 984 1211 -CE2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.700627e-06 ; 0.343523 -2.700627e-06 1.114390e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 984 1216 CE2_Lyso_126 O_Lyso_154 1 1.837192e-03 5.420131e-06 ; 0.378712 1.556823e-01 2.881787e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 984 1217 CE3_Lyso_126 C_Lyso_126 1 0.000000e+00 2.765274e-05 ; 0.417008 -2.765274e-05 3.214017e-01 3.241852e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 989 -CE3_Lyso_126 O_Lyso_126 1 0.000000e+00 3.635806e-06 ; 0.352141 -3.635806e-06 9.350000e-07 1.078355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 990 +CE3_Lyso_126 O_Lyso_126 1 0.000000e+00 2.708034e-06 ; 0.343601 -2.708034e-06 9.350000e-07 1.078355e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 990 +CE3_Lyso_126 N_Lyso_127 1 0.000000e+00 1.646772e-06 ; 0.329650 -1.646772e-06 0.000000e+00 1.020954e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 991 +CE3_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.205500e-05 ; 0.389132 -1.205500e-05 0.000000e+00 1.038372e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 992 +CE3_Lyso_126 CB_Lyso_127 1 0.000000e+00 4.839334e-06 ; 0.360633 -4.839334e-06 0.000000e+00 1.836577e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 993 +CE3_Lyso_126 CG_Lyso_127 1 0.000000e+00 2.009277e-06 ; 0.335161 -2.009277e-06 0.000000e+00 1.468350e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 994 +CE3_Lyso_126 OD1_Lyso_127 1 0.000000e+00 1.174439e-06 ; 0.320493 -1.174439e-06 0.000000e+00 1.132653e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 995 +CE3_Lyso_126 OD2_Lyso_127 1 0.000000e+00 1.174439e-06 ; 0.320493 -1.174439e-06 0.000000e+00 1.132653e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 996 +CE3_Lyso_126 C_Lyso_127 1 0.000000e+00 2.050244e-06 ; 0.335725 -2.050244e-06 0.000000e+00 4.104051e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 997 +CE3_Lyso_126 O_Lyso_127 1 0.000000e+00 2.817635e-06 ; 0.344739 -2.817635e-06 0.000000e+00 6.070201e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 998 +CE3_Lyso_126 N_Lyso_128 1 0.000000e+00 5.782894e-07 ; 0.302120 -5.782894e-07 0.000000e+00 7.208490e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 999 +CE3_Lyso_126 CA_Lyso_128 1 0.000000e+00 9.335904e-06 ; 0.380931 -9.335904e-06 0.000000e+00 3.843345e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1000 +CE3_Lyso_126 CB_Lyso_128 1 0.000000e+00 5.214976e-06 ; 0.362887 -5.214976e-06 0.000000e+00 2.547559e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1001 +CE3_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.759228e-06 ; 0.365901 -5.759228e-06 0.000000e+00 3.093025e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1002 +CE3_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.724759e-06 ; 0.330923 -1.724759e-06 0.000000e+00 1.584678e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1003 +CE3_Lyso_126 OE1_Lyso_128 1 0.000000e+00 9.625201e-07 ; 0.315223 -9.625201e-07 0.000000e+00 9.341922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 1004 +CE3_Lyso_126 OE2_Lyso_128 1 0.000000e+00 9.625201e-07 ; 0.315223 -9.625201e-07 0.000000e+00 9.341922e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 985 1005 +CE3_Lyso_126 C_Lyso_128 1 0.000000e+00 2.979367e-06 ; 0.346346 -2.979367e-06 0.000000e+00 3.758433e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1006 +CE3_Lyso_126 O_Lyso_128 1 0.000000e+00 2.411672e-06 ; 0.340298 -2.411672e-06 0.000000e+00 8.321607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1007 +CE3_Lyso_126 CA_Lyso_129 1 0.000000e+00 9.964494e-06 ; 0.383005 -9.964494e-06 0.000000e+00 8.192358e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1009 CE3_Lyso_126 CB_Lyso_129 1 3.632769e-03 2.934106e-05 ; 0.447926 1.124449e-01 6.870365e-02 7.893702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1010 +CE3_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.344926e-05 ; 0.392698 -1.344926e-05 0.000000e+00 1.758500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1014 +CE3_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.204049e-06 ; 0.362823 -5.204049e-06 0.000000e+00 2.792325e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1015 CE3_Lyso_126 CA_Lyso_153 1 1.319556e-02 1.595458e-04 ; 0.479082 2.728416e-01 2.746371e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1203 CE3_Lyso_126 CB_Lyso_153 1 4.286122e-03 3.049014e-05 ; 0.438547 1.506293e-01 2.614777e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 985 1204 CE3_Lyso_126 C_Lyso_153 1 5.583863e-03 2.611902e-05 ; 0.408950 2.984370e-01 4.494272e-01 2.342000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1205 CE3_Lyso_126 O_Lyso_153 1 1.195063e-03 1.066687e-06 ; 0.310295 3.347225e-01 9.034333e-01 2.501250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1206 CE3_Lyso_126 N_Lyso_154 1 1.279362e-03 5.549144e-06 ; 0.403836 7.373961e-02 5.954830e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 985 1207 CE3_Lyso_126 CA_Lyso_154 1 8.818255e-03 6.407101e-05 ; 0.440095 3.034196e-01 4.946511e-01 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 985 1208 -CE3_Lyso_126 CD_Lyso_154 1 0.000000e+00 7.649105e-06 ; 0.374657 -7.649105e-06 3.703950e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 985 1211 CE3_Lyso_126 C_Lyso_154 1 3.183830e-03 1.620235e-05 ; 0.414736 1.564090e-01 2.922372e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 985 1216 CE3_Lyso_126 O_Lyso_154 1 1.011554e-03 1.408077e-06 ; 0.334148 1.816738e-01 4.751953e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 985 1217 -CZ2_Lyso_126 O_Lyso_153 1 0.000000e+00 9.003055e-07 ; 0.313472 -9.003055e-07 8.064100e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 1206 -CZ2_Lyso_126 CA_Lyso_154 1 0.000000e+00 1.378444e-05 ; 0.393504 -1.378444e-05 9.980425e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1208 -CZ2_Lyso_126 CB_Lyso_154 1 0.000000e+00 1.094338e-05 ; 0.386008 -1.094338e-05 1.232750e-05 7.717500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1209 -CZ2_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.358737e-06 ; 0.373451 -7.358737e-06 4.999450e-04 2.498000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1210 -CZ2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.787939e-06 ; 0.344435 -2.787939e-06 8.944725e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 1216 -CZ3_Lyso_126 CB_Lyso_129 1 0.000000e+00 5.840092e-06 ; 0.366326 -5.840092e-06 4.054250e-04 8.592735e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1010 +CZ2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.526758e-05 ; 0.396869 -1.526758e-05 0.000000e+00 4.375082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 992 +CZ2_Lyso_126 CB_Lyso_127 1 0.000000e+00 6.538316e-06 ; 0.369790 -6.538316e-06 0.000000e+00 1.779515e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 993 +CZ2_Lyso_126 C_Lyso_127 1 0.000000e+00 3.024975e-06 ; 0.346785 -3.024975e-06 0.000000e+00 4.215760e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 997 +CZ2_Lyso_126 O_Lyso_127 1 0.000000e+00 1.212511e-06 ; 0.321347 -1.212511e-06 0.000000e+00 2.247014e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 998 +CZ2_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.426770e-06 ; 0.369260 -6.426770e-06 0.000000e+00 1.318464e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1000 +CZ2_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.361284e-06 ; 0.349845 -3.361284e-06 0.000000e+00 8.264842e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1001 +CZ2_Lyso_126 CG_Lyso_128 1 0.000000e+00 3.829339e-06 ; 0.353666 -3.829339e-06 0.000000e+00 1.108591e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 986 1002 +CZ2_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.365946e-06 ; 0.324553 -1.365946e-06 0.000000e+00 7.596237e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 986 1003 +CZ2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.937530e-07 ; 0.302785 -5.937530e-07 0.000000e+00 5.562457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 986 1004 +CZ2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.937530e-07 ; 0.302785 -5.937530e-07 0.000000e+00 5.562457e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 986 1005 +CZ2_Lyso_126 O_Lyso_128 1 0.000000e+00 8.899999e-07 ; 0.313172 -8.899999e-07 0.000000e+00 2.372975e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 986 1007 +CZ2_Lyso_126 CA_Lyso_129 1 0.000000e+00 1.571447e-05 ; 0.397825 -1.571447e-05 0.000000e+00 5.473610e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 986 1009 +CZ2_Lyso_126 CB_Lyso_129 1 0.000000e+00 4.979800e-06 ; 0.361494 -4.979800e-06 0.000000e+00 7.495885e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 986 1010 +CZ2_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.176918e-06 ; 0.362665 -5.176918e-06 0.000000e+00 2.689397e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 986 1015 +CZ3_Lyso_126 C_Lyso_126 1 0.000000e+00 1.126751e-06 ; 0.319388 -1.126751e-06 0.000000e+00 1.613604e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 989 +CZ3_Lyso_126 O_Lyso_126 1 0.000000e+00 4.088295e-07 ; 0.293514 -4.088295e-07 0.000000e+00 1.485124e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 990 +CZ3_Lyso_126 N_Lyso_127 1 0.000000e+00 1.757420e-06 ; 0.331441 -1.757420e-06 0.000000e+00 4.248727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 991 +CZ3_Lyso_126 CA_Lyso_127 1 0.000000e+00 7.040923e-06 ; 0.372080 -7.040923e-06 0.000000e+00 2.291850e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 992 +CZ3_Lyso_126 CB_Lyso_127 1 0.000000e+00 7.584061e-06 ; 0.374391 -7.584061e-06 0.000000e+00 5.241017e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 993 +CZ3_Lyso_126 CG_Lyso_127 1 0.000000e+00 1.213022e-06 ; 0.321358 -1.213022e-06 0.000000e+00 6.146220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 994 +CZ3_Lyso_126 OD1_Lyso_127 1 0.000000e+00 8.004686e-07 ; 0.310417 -8.004686e-07 0.000000e+00 5.187562e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 995 +CZ3_Lyso_126 OD2_Lyso_127 1 0.000000e+00 8.004686e-07 ; 0.310417 -8.004686e-07 0.000000e+00 5.187562e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 996 +CZ3_Lyso_126 C_Lyso_127 1 0.000000e+00 1.311535e-06 ; 0.323456 -1.311535e-06 0.000000e+00 1.501031e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 997 +CZ3_Lyso_126 O_Lyso_127 1 0.000000e+00 1.271053e-06 ; 0.322612 -1.271053e-06 0.000000e+00 2.972814e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 998 +CZ3_Lyso_126 N_Lyso_128 1 0.000000e+00 1.662746e-06 ; 0.329915 -1.662746e-06 0.000000e+00 2.817685e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 999 +CZ3_Lyso_126 CA_Lyso_128 1 0.000000e+00 1.115386e-05 ; 0.386621 -1.115386e-05 0.000000e+00 2.873704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1000 +CZ3_Lyso_126 CB_Lyso_128 1 0.000000e+00 5.744223e-06 ; 0.365822 -5.744223e-06 0.000000e+00 2.027803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1001 +CZ3_Lyso_126 CG_Lyso_128 1 0.000000e+00 8.727957e-06 ; 0.378799 -8.727957e-06 0.000000e+00 2.622180e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1002 +CZ3_Lyso_126 CD_Lyso_128 1 0.000000e+00 2.261137e-06 ; 0.338476 -2.261137e-06 0.000000e+00 1.744919e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1003 +CZ3_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.292333e-06 ; 0.323059 -1.292333e-06 0.000000e+00 1.068867e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 1004 +CZ3_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.292333e-06 ; 0.323059 -1.292333e-06 0.000000e+00 1.068867e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 987 1005 +CZ3_Lyso_126 C_Lyso_128 1 0.000000e+00 2.814915e-06 ; 0.344711 -2.814915e-06 0.000000e+00 2.484212e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1006 +CZ3_Lyso_126 O_Lyso_128 1 0.000000e+00 9.527396e-07 ; 0.314955 -9.527396e-07 0.000000e+00 3.898220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 1007 +CZ3_Lyso_126 N_Lyso_129 1 0.000000e+00 1.523850e-06 ; 0.327526 -1.523850e-06 0.000000e+00 1.542450e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 1008 +CZ3_Lyso_126 CA_Lyso_129 1 0.000000e+00 8.000139e-06 ; 0.376061 -8.000139e-06 0.000000e+00 8.210897e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1009 +CZ3_Lyso_126 CB_Lyso_129 1 0.000000e+00 4.924069e-06 ; 0.361155 -4.924069e-06 4.054250e-04 8.592735e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1010 +CZ3_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.448299e-05 ; 0.395128 -1.448299e-05 0.000000e+00 2.952447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1014 +CZ3_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.477004e-06 ; 0.364372 -5.477004e-06 0.000000e+00 4.074442e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1015 CZ3_Lyso_126 CA_Lyso_153 1 9.390348e-03 1.200842e-04 ; 0.483579 1.835767e-01 4.929178e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1203 CZ3_Lyso_126 CB_Lyso_153 1 2.761513e-03 2.239183e-05 ; 0.448219 8.514215e-02 7.415835e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 987 1204 CZ3_Lyso_126 C_Lyso_153 1 3.011771e-03 1.418367e-05 ; 0.409413 1.598804e-01 3.124249e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 987 1205 CZ3_Lyso_126 O_Lyso_153 1 1.878203e-03 3.092562e-06 ; 0.343634 2.851718e-01 3.481789e-01 2.501750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 987 1206 -CZ3_Lyso_126 N_Lyso_154 1 0.000000e+00 1.592539e-06 ; 0.328731 -1.592539e-06 9.991650e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 987 1207 CZ3_Lyso_126 CA_Lyso_154 1 1.853201e-03 6.347169e-06 ; 0.388248 1.352711e-01 1.945748e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 987 1208 -CZ3_Lyso_126 CB_Lyso_154 1 0.000000e+00 6.771201e-06 ; 0.370870 -6.771201e-06 9.172475e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1209 -CZ3_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.352546e-06 ; 0.373425 -7.352546e-06 5.031525e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 987 1210 -CH2_Lyso_126 CA_Lyso_153 1 0.000000e+00 2.043264e-05 ; 0.406625 -2.043264e-05 3.563250e-05 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1203 -CH2_Lyso_126 C_Lyso_153 1 0.000000e+00 2.786192e-06 ; 0.344417 -2.786192e-06 8.984150e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1205 +CH2_Lyso_126 CA_Lyso_127 1 0.000000e+00 1.429903e-05 ; 0.394708 -1.429903e-05 0.000000e+00 2.692380e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 992 +CH2_Lyso_126 C_Lyso_127 1 0.000000e+00 2.906129e-06 ; 0.345629 -2.906129e-06 0.000000e+00 3.125545e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 997 +CH2_Lyso_126 O_Lyso_127 1 0.000000e+00 9.365816e-07 ; 0.314506 -9.365816e-07 0.000000e+00 1.420112e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 998 +CH2_Lyso_126 CA_Lyso_128 1 0.000000e+00 7.257033e-06 ; 0.373018 -7.257033e-06 0.000000e+00 1.439671e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1000 +CH2_Lyso_126 CB_Lyso_128 1 0.000000e+00 4.142582e-06 ; 0.355991 -4.142582e-06 0.000000e+00 9.825685e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1001 +CH2_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.642787e-06 ; 0.359389 -4.642787e-06 0.000000e+00 1.392391e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1002 +CH2_Lyso_126 CD_Lyso_128 1 0.000000e+00 1.771221e-06 ; 0.331657 -1.771221e-06 0.000000e+00 9.610887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1003 +CH2_Lyso_126 OE1_Lyso_128 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 0.000000e+00 6.042767e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 988 1004 +CH2_Lyso_126 OE2_Lyso_128 1 0.000000e+00 1.157126e-06 ; 0.320097 -1.157126e-06 0.000000e+00 6.042767e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 988 1005 +CH2_Lyso_126 O_Lyso_128 1 0.000000e+00 8.543922e-07 ; 0.312108 -8.543922e-07 0.000000e+00 1.790380e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 1007 +CH2_Lyso_126 CA_Lyso_129 1 0.000000e+00 8.041694e-06 ; 0.376223 -8.041694e-06 0.000000e+00 5.750172e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1009 +CH2_Lyso_126 CB_Lyso_129 1 0.000000e+00 7.169751e-06 ; 0.372642 -7.169751e-06 0.000000e+00 7.233802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 988 1010 +CH2_Lyso_126 CA_Lyso_130 1 0.000000e+00 1.380455e-05 ; 0.393552 -1.380455e-05 0.000000e+00 2.101302e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 988 1014 +CH2_Lyso_126 CB_Lyso_130 1 0.000000e+00 5.337754e-06 ; 0.363591 -5.337754e-06 0.000000e+00 3.360087e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 988 1015 CH2_Lyso_126 O_Lyso_153 1 6.584609e-04 1.530042e-06 ; 0.363939 7.084295e-02 5.631992e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 988 1206 -CH2_Lyso_126 CB_Lyso_154 1 0.000000e+00 7.949679e-06 ; 0.375863 -7.949679e-06 2.715375e-04 2.497750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1209 -CH2_Lyso_126 CG_Lyso_154 1 0.000000e+00 7.483297e-06 ; 0.373974 -7.483297e-06 4.395875e-04 2.501250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 988 1210 -CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e-06 8.912800e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 988 1216 C_Lyso_126 CG_Lyso_127 1 0.000000e+00 7.583998e-06 ; 0.374391 -7.583998e-06 9.767102e-01 9.212143e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 994 C_Lyso_126 OD1_Lyso_127 1 0.000000e+00 2.842575e-06 ; 0.344992 -2.842575e-06 4.313318e-01 3.439928e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 995 C_Lyso_126 OD2_Lyso_127 1 0.000000e+00 2.842575e-06 ; 0.344992 -2.842575e-06 4.313318e-01 3.439928e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 996 @@ -52852,10 +60110,12 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- C_Lyso_126 N_Lyso_128 1 0.000000e+00 1.441232e-06 ; 0.326008 -1.441232e-06 1.000000e+00 9.785356e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 989 999 C_Lyso_126 CA_Lyso_128 1 0.000000e+00 5.624017e-06 ; 0.365177 -5.624017e-06 1.000000e+00 8.746565e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 989 1000 C_Lyso_126 CB_Lyso_128 1 0.000000e+00 1.398721e-05 ; 0.393983 -1.398721e-05 3.078047e-01 2.458752e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1001 - C_Lyso_126 CG_Lyso_128 1 0.000000e+00 6.087389e-06 ; 0.367595 -6.087389e-06 1.289952e-03 1.960123e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1002 - C_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.979588e-07 ; 0.310336 -7.979588e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1004 - C_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.979588e-07 ; 0.310336 -7.979588e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1005 + C_Lyso_126 CG_Lyso_128 1 0.000000e+00 5.980264e-06 ; 0.367051 -5.980264e-06 1.289952e-03 1.960123e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 989 1002 + C_Lyso_126 CD_Lyso_128 1 0.000000e+00 7.829894e-07 ; 0.309846 -7.829894e-07 0.000000e+00 6.754932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 1003 + C_Lyso_126 OE1_Lyso_128 1 0.000000e+00 7.264006e-07 ; 0.307915 -7.264006e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1004 + C_Lyso_126 OE2_Lyso_128 1 0.000000e+00 7.264006e-07 ; 0.307915 -7.264006e-07 7.159625e-04 2.515190e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 989 1005 C_Lyso_126 C_Lyso_128 1 3.138642e-03 1.555741e-05 ; 0.412920 1.583020e-01 9.526505e-01 4.529059e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 989 1006 + C_Lyso_126 O_Lyso_128 1 0.000000e+00 5.159233e-07 ; 0.299260 -5.159233e-07 0.000000e+00 3.141197e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 989 1007 C_Lyso_126 N_Lyso_129 1 1.799167e-03 3.219105e-06 ; 0.348426 2.513900e-01 9.995965e-01 7.924385e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 989 1008 C_Lyso_126 CA_Lyso_129 1 4.067071e-03 1.811760e-05 ; 0.405636 2.282458e-01 9.999988e-01 1.237529e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 989 1009 C_Lyso_126 CB_Lyso_129 1 2.785577e-03 8.044136e-06 ; 0.377364 2.411520e-01 9.994509e-01 9.648517e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 989 1010 @@ -52884,9 +60144,11 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 O_Lyso_127 1 0.000000e+00 3.386173e-06 ; 0.350060 -3.386173e-06 9.999905e-01 9.658413e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 998 O_Lyso_126 N_Lyso_128 1 0.000000e+00 2.339799e-06 ; 0.339441 -2.339799e-06 9.973053e-01 8.003916e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 999 O_Lyso_126 CA_Lyso_128 1 0.000000e+00 6.684727e-06 ; 0.370473 -6.684727e-06 9.880919e-01 6.519815e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1000 - O_Lyso_126 CB_Lyso_128 1 0.000000e+00 3.123956e-06 ; 0.347717 -3.123956e-06 1.528000e-04 2.720211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1001 - O_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.713351e-06 ; 0.365657 -5.713351e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1004 - O_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.713351e-06 ; 0.365657 -5.713351e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1005 + O_Lyso_126 CB_Lyso_128 1 0.000000e+00 2.432645e-06 ; 0.340544 -2.432645e-06 1.528000e-04 2.720211e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1001 + O_Lyso_126 CG_Lyso_128 1 0.000000e+00 4.228226e-06 ; 0.356599 -4.228226e-06 0.000000e+00 2.468557e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 990 1002 + O_Lyso_126 CD_Lyso_128 1 0.000000e+00 5.499493e-07 ; 0.300857 -5.499493e-07 0.000000e+00 3.567387e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1003 + O_Lyso_126 OE1_Lyso_128 1 0.000000e+00 5.112051e-06 ; 0.362284 -5.112051e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1004 + O_Lyso_126 OE2_Lyso_128 1 0.000000e+00 5.112051e-06 ; 0.362284 -5.112051e-06 2.851625e-04 6.606382e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 990 1005 O_Lyso_126 C_Lyso_128 1 1.626153e-03 4.076452e-06 ; 0.368570 1.621737e-01 7.613803e-01 3.359853e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1006 O_Lyso_126 O_Lyso_128 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.284456e-01 9.886950e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1007 O_Lyso_126 N_Lyso_129 1 6.469213e-04 4.614083e-07 ; 0.298909 2.267554e-01 9.916593e-01 1.262915e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1008 @@ -52897,7 +60159,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 N_Lyso_130 1 4.193944e-04 1.293389e-07 ; 0.259927 3.399820e-01 9.996541e-01 3.809325e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1013 O_Lyso_126 CA_Lyso_130 1 2.021422e-03 3.004520e-06 ; 0.337821 3.400000e-01 1.000000e+00 1.012660e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1014 O_Lyso_126 CB_Lyso_130 1 8.745162e-04 5.623372e-07 ; 0.293791 3.400000e-01 1.000000e+00 1.152173e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 990 1015 - O_Lyso_126 C_Lyso_130 1 0.000000e+00 1.202102e-06 ; 0.321116 -1.202102e-06 7.406000e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1016 O_Lyso_126 O_Lyso_130 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1017 O_Lyso_126 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1024 O_Lyso_126 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1029 @@ -52922,10 +60183,9 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- O_Lyso_126 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1161 O_Lyso_126 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1172 O_Lyso_126 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1179 - O_Lyso_126 O_Lyso_150 1 0.000000e+00 3.608429e-06 ; 0.351919 -3.608429e-06 3.822725e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1187 + O_Lyso_126 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1187 O_Lyso_126 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1194 O_Lyso_126 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 990 1201 - O_Lyso_126 CA_Lyso_153 1 0.000000e+00 5.539709e-06 ; 0.364718 -5.539709e-06 1.623050e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 990 1203 O_Lyso_126 C_Lyso_153 1 1.345400e-03 4.253925e-06 ; 0.383110 1.063783e-01 1.115913e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 990 1205 O_Lyso_126 O_Lyso_153 1 4.982507e-03 2.237697e-05 ; 0.406187 2.773541e-01 2.995505e-01 1.675000e-07 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 990 1206 O_Lyso_126 N_Lyso_154 1 1.368904e-03 2.864105e-06 ; 0.357632 1.635675e-01 3.353964e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 990 1207 @@ -52953,6 +60213,7 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- N_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.133163e-06 ; 0.362409 -5.133163e-06 5.139876e-01 1.679227e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 991 1001 N_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.606018e-05 ; 0.414952 -2.606018e-05 1.877443e-02 9.083509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 991 1002 N_Lyso_127 C_Lyso_128 1 2.632444e-03 1.299570e-05 ; 0.412642 1.333087e-01 3.706437e-01 2.850360e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1006 + N_Lyso_127 O_Lyso_128 1 0.000000e+00 1.751434e-07 ; 0.273495 -1.751434e-07 0.000000e+00 1.006264e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 991 1007 N_Lyso_127 N_Lyso_129 1 3.628098e-03 1.139799e-05 ; 0.382700 2.887152e-01 6.728626e-01 2.601007e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1008 N_Lyso_127 CA_Lyso_129 1 1.266824e-02 1.282003e-04 ; 0.465081 3.129562e-01 6.625457e-01 1.606385e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 991 1009 N_Lyso_127 CB_Lyso_129 1 4.953240e-03 3.305413e-05 ; 0.433900 1.855637e-01 5.121298e-02 9.703100e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 991 1010 @@ -52967,8 +60228,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- N_Lyso_127 CZ_Lyso_154 1 3.315871e-03 1.174094e-05 ; 0.390407 2.341167e-01 1.303575e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1213 N_Lyso_127 NH1_Lyso_154 1 1.110923e-03 2.184698e-06 ; 0.353958 1.412265e-01 2.182004e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1214 N_Lyso_127 NH2_Lyso_154 1 1.110923e-03 2.184698e-06 ; 0.353958 1.412265e-01 2.182004e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 991 1215 - N_Lyso_127 C_Lyso_154 1 0.000000e+00 2.994708e-06 ; 0.346494 -2.994708e-06 2.280000e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 991 1216 - N_Lyso_127 O_Lyso_154 1 0.000000e+00 9.244513e-07 ; 0.314164 -9.244513e-07 3.365000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 991 1217 CA_Lyso_127 CB_Lyso_128 1 0.000000e+00 5.192022e-05 ; 0.439486 -5.192022e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 992 1001 CA_Lyso_127 CG_Lyso_128 1 0.000000e+00 6.075883e-05 ; 0.445281 -6.075883e-05 7.451646e-01 8.448493e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 992 1002 CA_Lyso_127 CD_Lyso_128 1 0.000000e+00 1.669620e-05 ; 0.399839 -1.669620e-05 3.224185e-02 5.152337e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1003 @@ -52980,6 +60239,7 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CA_Lyso_127 CA_Lyso_129 1 0.000000e+00 2.454042e-05 ; 0.412880 -2.454042e-05 9.999874e-01 4.540245e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 992 1009 CA_Lyso_127 CB_Lyso_129 1 7.005842e-03 1.270390e-04 ; 0.512562 9.658811e-02 6.252773e-01 9.747394e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 992 1010 CA_Lyso_127 C_Lyso_129 1 9.249318e-03 1.172542e-04 ; 0.482877 1.824026e-01 7.596096e-01 2.271207e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1011 + CA_Lyso_127 O_Lyso_129 1 0.000000e+00 2.454084e-06 ; 0.340793 -2.454084e-06 0.000000e+00 3.037280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 992 1012 CA_Lyso_127 N_Lyso_130 1 4.359244e-03 1.822371e-05 ; 0.401363 2.606908e-01 9.999268e-01 6.628002e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1013 CA_Lyso_127 CA_Lyso_130 1 6.765351e-03 5.529952e-05 ; 0.448820 2.069185e-01 1.000000e+00 1.865469e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 992 1014 CA_Lyso_127 CB_Lyso_130 1 2.484014e-03 7.284449e-06 ; 0.378333 2.117636e-01 1.000000e+00 1.699407e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 992 1015 @@ -52997,7 +60257,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CA_Lyso_127 CZ_Lyso_154 1 2.256109e-03 3.989897e-06 ; 0.347750 3.189322e-01 6.667106e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 992 1213 CA_Lyso_127 NH1_Lyso_154 1 1.663248e-03 2.268116e-06 ; 0.333005 3.049220e-01 5.091602e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1214 CA_Lyso_127 NH2_Lyso_154 1 1.663248e-03 2.268116e-06 ; 0.333005 3.049220e-01 5.091602e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 992 1215 - CA_Lyso_127 O_Lyso_154 1 0.000000e+00 4.314474e-06 ; 0.357199 -4.314474e-06 1.118162e-03 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 992 1217 CB_Lyso_127 CA_Lyso_128 1 0.000000e+00 2.827181e-05 ; 0.417779 -2.827181e-05 9.999957e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1000 CB_Lyso_127 CB_Lyso_128 1 0.000000e+00 1.596825e-05 ; 0.398356 -1.596825e-05 9.161955e-01 5.644730e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 993 1001 CB_Lyso_127 CG_Lyso_128 1 0.000000e+00 2.592904e-05 ; 0.414778 -2.592904e-05 5.831167e-01 1.530985e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 993 1002 @@ -53005,9 +60264,16 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CB_Lyso_127 OE1_Lyso_128 1 5.440504e-04 7.594733e-07 ; 0.334307 9.743293e-02 1.146770e-02 1.758863e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 993 1004 CB_Lyso_127 OE2_Lyso_128 1 5.440504e-04 7.594733e-07 ; 0.334307 9.743293e-02 1.146770e-02 1.758863e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 993 1005 CB_Lyso_127 C_Lyso_128 1 0.000000e+00 8.631444e-05 ; 0.458501 -8.631444e-05 4.053925e-02 6.186311e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 993 1006 - CB_Lyso_127 N_Lyso_130 1 0.000000e+00 3.763283e-06 ; 0.353154 -3.763283e-06 3.115250e-05 7.800322e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1013 + CB_Lyso_127 O_Lyso_128 1 0.000000e+00 1.958293e-06 ; 0.334444 -1.958293e-06 0.000000e+00 2.353914e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1007 + CB_Lyso_127 N_Lyso_129 1 0.000000e+00 3.338201e-06 ; 0.349644 -3.338201e-06 0.000000e+00 1.294530e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1008 + CB_Lyso_127 CA_Lyso_129 1 0.000000e+00 2.786798e-05 ; 0.417278 -2.786798e-05 0.000000e+00 1.699480e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1009 + CB_Lyso_127 CB_Lyso_129 1 0.000000e+00 9.337817e-06 ; 0.380938 -9.337817e-06 0.000000e+00 7.176687e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1010 + CB_Lyso_127 C_Lyso_129 1 0.000000e+00 3.857552e-06 ; 0.353883 -3.857552e-06 0.000000e+00 3.013803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 993 1011 + CB_Lyso_127 O_Lyso_129 1 0.000000e+00 2.969529e-06 ; 0.346251 -2.969529e-06 0.000000e+00 3.830609e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1012 + CB_Lyso_127 N_Lyso_130 1 0.000000e+00 1.608978e-06 ; 0.329013 -1.608978e-06 3.115250e-05 7.800322e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 993 1013 CB_Lyso_127 CA_Lyso_130 1 6.844411e-03 1.462204e-04 ; 0.526759 8.009479e-02 1.160600e-01 2.485036e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1014 CB_Lyso_127 CB_Lyso_130 1 6.222659e-03 6.169125e-05 ; 0.463491 1.569165e-01 4.333063e-01 2.115673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1015 + CB_Lyso_127 O_Lyso_130 1 0.000000e+00 2.048572e-06 ; 0.335702 -2.048572e-06 0.000000e+00 1.603352e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 993 1017 CB_Lyso_127 CB_Lyso_131 1 1.134963e-02 2.606867e-04 ; 0.533158 1.235334e-01 2.739717e-02 2.542965e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 993 1020 CB_Lyso_127 CG1_Lyso_131 1 7.488496e-03 8.884448e-05 ; 0.477572 1.577970e-01 8.246957e-02 3.959027e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1021 CB_Lyso_127 CG2_Lyso_131 1 7.488496e-03 8.884448e-05 ; 0.477572 1.577970e-01 8.246957e-02 3.959027e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 993 1022 @@ -53027,9 +60293,16 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CG_Lyso_127 CD_Lyso_128 1 2.771939e-03 1.263568e-05 ; 0.407195 1.520228e-01 3.767059e-02 2.020935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1003 CG_Lyso_127 OE1_Lyso_128 1 8.019294e-04 2.232251e-06 ; 0.375060 7.202268e-02 5.761307e-03 5.349150e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 994 1004 CG_Lyso_127 OE2_Lyso_128 1 8.019294e-04 2.232251e-06 ; 0.375060 7.202268e-02 5.761307e-03 5.349150e-04 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 994 1005 + CG_Lyso_127 C_Lyso_128 1 0.000000e+00 2.023519e-06 ; 0.335358 -2.023519e-06 0.000000e+00 1.127600e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1006 + CG_Lyso_127 O_Lyso_128 1 0.000000e+00 6.798660e-07 ; 0.306221 -6.798660e-07 0.000000e+00 7.027633e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1007 + CG_Lyso_127 N_Lyso_129 1 0.000000e+00 1.035617e-06 ; 0.317151 -1.035617e-06 0.000000e+00 2.782093e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1008 + CG_Lyso_127 CA_Lyso_129 1 0.000000e+00 8.963702e-06 ; 0.379642 -8.963702e-06 0.000000e+00 4.503134e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1009 + CG_Lyso_127 CB_Lyso_129 1 0.000000e+00 3.580483e-06 ; 0.351691 -3.580483e-06 0.000000e+00 2.813117e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1010 + CG_Lyso_127 C_Lyso_129 1 0.000000e+00 3.039665e-06 ; 0.346925 -3.039665e-06 0.000000e+00 4.374600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1011 + CG_Lyso_127 O_Lyso_129 1 0.000000e+00 4.467005e-07 ; 0.295689 -4.467005e-07 0.000000e+00 9.095572e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1012 + CG_Lyso_127 N_Lyso_130 1 0.000000e+00 1.535621e-06 ; 0.327736 -1.535621e-06 0.000000e+00 1.623257e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1013 CG_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.982469e-06 ; 0.354824 -3.982469e-06 3.316162e-03 7.909630e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1014 CG_Lyso_127 CB_Lyso_130 1 0.000000e+00 2.951352e-05 ; 0.419278 -2.951352e-05 1.768148e-02 1.122100e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1015 - CG_Lyso_127 CA_Lyso_131 1 0.000000e+00 1.464222e-05 ; 0.395489 -1.464222e-05 6.492500e-04 5.293075e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1019 CG_Lyso_127 CB_Lyso_131 1 3.964203e-03 4.602131e-05 ; 0.475847 8.536756e-02 9.012132e-03 1.743465e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 994 1020 CG_Lyso_127 CG1_Lyso_131 1 1.300181e-03 4.067321e-06 ; 0.382429 1.039056e-01 2.017046e-02 2.731362e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1021 CG_Lyso_127 CG2_Lyso_131 1 1.300181e-03 4.067321e-06 ; 0.382429 1.039056e-01 2.017046e-02 2.731362e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 994 1022 @@ -53041,7 +60314,6 @@ CH2_Lyso_126 C_Lyso_154 1 0.000000e+00 2.789359e-06 ; 0.344449 -2.789359e- CG_Lyso_127 CZ_Lyso_154 1 2.328463e-03 4.699445e-06 ; 0.355492 2.884246e-01 3.706683e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 994 1213 CG_Lyso_127 NH1_Lyso_154 1 9.363601e-04 7.528785e-07 ; 0.304939 2.911394e-01 3.905468e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1214 CG_Lyso_127 NH2_Lyso_154 1 9.363601e-04 7.528785e-07 ; 0.304939 2.911394e-01 3.905468e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 994 1215 - CG_Lyso_127 O_Lyso_154 1 0.000000e+00 9.589415e-07 ; 0.315125 -9.589415e-07 5.070875e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 994 1217 OD1_Lyso_127 OD1_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 995 995 OD1_Lyso_127 OD2_Lyso_127 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 995 996 OD1_Lyso_127 C_Lyso_127 1 0.000000e+00 1.062314e-06 ; 0.317825 -1.062314e-06 5.741395e-01 5.165272e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 997 @@ -53053,12 +60325,16 @@ OD1_Lyso_127 CG_Lyso_128 1 6.588994e-04 7.555111e-07 ; 0.323522 1.436605e- OD1_Lyso_127 CD_Lyso_128 1 1.211910e-03 2.783964e-06 ; 0.363244 1.318916e-01 2.763042e-02 2.183600e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1003 OD1_Lyso_127 OE1_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 995 1004 OD1_Lyso_127 OE2_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 995 1005 -OD1_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1007 -OD1_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1012 -OD1_Lyso_127 CA_Lyso_130 1 0.000000e+00 4.022118e-06 ; 0.355117 -4.022118e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1014 +OD1_Lyso_127 C_Lyso_128 1 0.000000e+00 4.988306e-07 ; 0.298421 -4.988306e-07 0.000000e+00 4.548900e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1006 +OD1_Lyso_127 O_Lyso_128 1 0.000000e+00 7.631663e-06 ; 0.374586 -7.631663e-06 0.000000e+00 1.139973e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1007 +OD1_Lyso_127 N_Lyso_129 1 0.000000e+00 1.049781e-06 ; 0.317511 -1.049781e-06 0.000000e+00 1.794346e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 995 1008 +OD1_Lyso_127 CA_Lyso_129 1 0.000000e+00 3.236770e-06 ; 0.348746 -3.236770e-06 0.000000e+00 2.775925e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1009 +OD1_Lyso_127 CB_Lyso_129 1 0.000000e+00 2.452284e-06 ; 0.340772 -2.452284e-06 0.000000e+00 2.125926e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1010 +OD1_Lyso_127 C_Lyso_129 1 0.000000e+00 7.658251e-07 ; 0.309275 -7.658251e-07 0.000000e+00 3.697550e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 995 1011 +OD1_Lyso_127 O_Lyso_129 1 0.000000e+00 7.397691e-06 ; 0.373615 -7.397691e-06 0.000000e+00 1.976986e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1012 +OD1_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.943159e-06 ; 0.354531 -3.943159e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1014 OD1_Lyso_127 CB_Lyso_130 1 0.000000e+00 3.278974e-06 ; 0.349123 -3.278974e-06 1.177749e-02 5.779932e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1015 -OD1_Lyso_127 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1017 -OD1_Lyso_127 CA_Lyso_131 1 0.000000e+00 5.768334e-06 ; 0.365949 -5.768334e-06 1.334250e-05 3.599900e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 995 1019 +OD1_Lyso_127 O_Lyso_130 1 0.000000e+00 2.474794e-06 ; 0.341032 -2.474794e-06 0.000000e+00 1.632417e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 995 1017 OD1_Lyso_127 CG1_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1021 OD1_Lyso_127 CG2_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 995 1022 OD1_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 995 1024 @@ -53118,12 +60394,16 @@ OD2_Lyso_127 CG_Lyso_128 1 6.588994e-04 7.555111e-07 ; 0.323522 1.436605e- OD2_Lyso_127 CD_Lyso_128 1 1.211910e-03 2.783964e-06 ; 0.363244 1.318916e-01 2.763042e-02 2.183600e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1003 OD2_Lyso_127 OE1_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 996 1004 OD2_Lyso_127 OE2_Lyso_128 1 1.661257e-03 4.522215e-06 ; 0.373668 1.525676e-01 8.170691e-02 4.337665e-03 0.005541 0.001441 1.965819e-06 0.485099 True md_ensemble 996 1005 -OD2_Lyso_127 O_Lyso_128 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1007 -OD2_Lyso_127 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1012 -OD2_Lyso_127 CA_Lyso_130 1 0.000000e+00 4.022118e-06 ; 0.355117 -4.022118e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1014 +OD2_Lyso_127 C_Lyso_128 1 0.000000e+00 4.988306e-07 ; 0.298421 -4.988306e-07 0.000000e+00 4.548900e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1006 +OD2_Lyso_127 O_Lyso_128 1 0.000000e+00 7.631663e-06 ; 0.374586 -7.631663e-06 0.000000e+00 1.139973e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1007 +OD2_Lyso_127 N_Lyso_129 1 0.000000e+00 1.049781e-06 ; 0.317511 -1.049781e-06 0.000000e+00 1.794346e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 996 1008 +OD2_Lyso_127 CA_Lyso_129 1 0.000000e+00 3.236770e-06 ; 0.348746 -3.236770e-06 0.000000e+00 2.775925e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1009 +OD2_Lyso_127 CB_Lyso_129 1 0.000000e+00 2.452284e-06 ; 0.340772 -2.452284e-06 0.000000e+00 2.125926e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1010 +OD2_Lyso_127 C_Lyso_129 1 0.000000e+00 7.658251e-07 ; 0.309275 -7.658251e-07 0.000000e+00 3.697550e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 996 1011 +OD2_Lyso_127 O_Lyso_129 1 0.000000e+00 7.397691e-06 ; 0.373615 -7.397691e-06 0.000000e+00 1.976986e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1012 +OD2_Lyso_127 CA_Lyso_130 1 0.000000e+00 3.943159e-06 ; 0.354531 -3.943159e-06 1.235670e-03 4.462567e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1014 OD2_Lyso_127 CB_Lyso_130 1 0.000000e+00 3.278974e-06 ; 0.349123 -3.278974e-06 1.177749e-02 5.779932e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1015 -OD2_Lyso_127 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1017 -OD2_Lyso_127 CA_Lyso_131 1 0.000000e+00 5.768334e-06 ; 0.365949 -5.768334e-06 1.334250e-05 3.599900e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 996 1019 +OD2_Lyso_127 O_Lyso_130 1 0.000000e+00 2.474794e-06 ; 0.341032 -2.474794e-06 0.000000e+00 1.632417e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 996 1017 OD2_Lyso_127 CG1_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1021 OD2_Lyso_127 CG2_Lyso_131 1 5.071415e-04 6.266507e-07 ; 0.327579 1.026060e-01 1.338759e-02 1.858775e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 996 1022 OD2_Lyso_127 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 996 1024 @@ -53182,6 +60462,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_127 CA_Lyso_129 1 0.000000e+00 4.783416e-06 ; 0.360284 -4.783416e-06 1.000000e+00 7.483428e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1009 C_Lyso_127 CB_Lyso_129 1 0.000000e+00 1.024433e-05 ; 0.383890 -1.024433e-05 3.091497e-01 1.533600e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1010 C_Lyso_127 C_Lyso_129 1 3.282527e-03 1.476683e-05 ; 0.406300 1.824187e-01 9.536295e-01 2.850441e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 997 1011 + C_Lyso_127 O_Lyso_129 1 0.000000e+00 4.844480e-07 ; 0.297694 -4.844480e-07 0.000000e+00 2.509557e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 997 1012 C_Lyso_127 N_Lyso_130 1 1.582984e-03 2.416552e-06 ; 0.339328 2.592371e-01 9.992998e-01 6.811752e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 997 1013 C_Lyso_127 CA_Lyso_130 1 4.025695e-03 1.677783e-05 ; 0.401158 2.414827e-01 9.997821e-01 9.590500e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1014 C_Lyso_127 CB_Lyso_130 1 2.662250e-03 7.105599e-06 ; 0.372442 2.493659e-01 9.990102e-01 8.234290e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1015 @@ -53191,8 +60472,6 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_127 CB_Lyso_131 1 8.813565e-03 5.735226e-05 ; 0.432082 3.386044e-01 9.735032e-01 4.507775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1020 C_Lyso_127 CG1_Lyso_131 1 5.563927e-03 2.315565e-05 ; 0.401063 3.342303e-01 8.949171e-01 8.418950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1021 C_Lyso_127 CG2_Lyso_131 1 5.563927e-03 2.315565e-05 ; 0.401063 3.342303e-01 8.949171e-01 8.418950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 997 1022 - C_Lyso_127 CA_Lyso_154 1 0.000000e+00 2.953110e-05 ; 0.419298 -2.953110e-05 3.725000e-07 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 997 1208 - C_Lyso_127 CB_Lyso_154 1 0.000000e+00 7.182705e-06 ; 0.372698 -7.182705e-06 5.996375e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1209 C_Lyso_127 CG_Lyso_154 1 9.151848e-03 8.330576e-05 ; 0.456942 2.513522e-01 1.816237e-01 2.267500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1210 C_Lyso_127 CD_Lyso_154 1 8.706815e-03 6.631774e-05 ; 0.443570 2.857781e-01 3.522644e-01 2.285750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 997 1211 C_Lyso_127 NE_Lyso_154 1 3.452098e-03 1.494769e-05 ; 0.403721 1.993114e-01 6.672209e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 997 1212 @@ -53222,7 +60501,6 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_127 CB_Lyso_131 1 1.729099e-03 2.198487e-06 ; 0.329143 3.399819e-01 9.996526e-01 7.611375e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 998 1020 O_Lyso_127 CG1_Lyso_131 1 1.182977e-03 1.041161e-06 ; 0.309569 3.360276e-01 9.264089e-01 1.251070e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 998 1021 O_Lyso_127 CG2_Lyso_131 1 1.182977e-03 1.041161e-06 ; 0.309569 3.360276e-01 9.264089e-01 1.251070e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 998 1022 - O_Lyso_127 C_Lyso_131 1 0.000000e+00 1.240569e-06 ; 0.321960 -1.240569e-06 5.462750e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 998 1023 O_Lyso_127 O_Lyso_131 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1024 O_Lyso_127 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1029 O_Lyso_127 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 998 1032 @@ -53273,6 +60551,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_128 CA_Lyso_129 1 0.000000e+00 4.013260e-06 ; 0.355052 -4.013260e-06 9.999992e-01 9.999563e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 999 1009 N_Lyso_128 CB_Lyso_129 1 0.000000e+00 3.960687e-06 ; 0.354662 -3.960687e-06 4.539217e-01 1.851743e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 999 1010 N_Lyso_128 C_Lyso_129 1 2.436326e-03 1.165005e-05 ; 0.410455 1.273747e-01 5.271458e-01 4.544272e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 999 1011 + N_Lyso_128 O_Lyso_129 1 0.000000e+00 2.374850e-07 ; 0.280524 -2.374850e-07 0.000000e+00 2.131670e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 999 1012 N_Lyso_128 N_Lyso_130 1 2.813399e-03 8.323856e-06 ; 0.378892 2.377267e-01 7.966224e-01 8.214420e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 999 1013 N_Lyso_128 CA_Lyso_130 1 1.035092e-02 1.028757e-04 ; 0.463684 2.603662e-01 7.296843e-01 4.867007e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 999 1014 N_Lyso_128 CB_Lyso_130 1 4.600176e-03 3.174429e-05 ; 0.436330 1.666569e-01 7.239131e-02 2.930485e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 999 1015 @@ -53290,6 +60569,7 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.417414e-05 ; 0.412363 -2.417414e-05 1.000000e+00 4.295499e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1014 CA_Lyso_128 CB_Lyso_130 1 6.962806e-03 1.222288e-04 ; 0.509798 9.915967e-02 7.752092e-01 1.150123e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1000 1015 CA_Lyso_128 C_Lyso_130 1 1.042583e-02 1.384417e-04 ; 0.486623 1.962881e-01 7.376657e-01 1.688438e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1000 1016 + CA_Lyso_128 O_Lyso_130 1 0.000000e+00 2.315011e-06 ; 0.339140 -2.315011e-06 0.000000e+00 2.321591e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1000 1017 CA_Lyso_128 N_Lyso_131 1 6.206348e-03 3.017496e-05 ; 0.411593 3.191285e-01 9.997520e-01 2.152507e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1000 1018 CA_Lyso_128 CA_Lyso_131 1 1.065293e-02 1.107796e-04 ; 0.467195 2.561051e-01 1.000000e+00 7.239967e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1019 CA_Lyso_128 CB_Lyso_131 1 4.885832e-03 2.559125e-05 ; 0.416734 2.331983e-01 9.999687e-01 1.125005e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1000 1020 @@ -53305,23 +60585,36 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_128 CA_Lyso_129 1 0.000000e+00 2.754776e-05 ; 0.416876 -2.754776e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1009 CB_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.908055e-05 ; 0.404311 -1.908055e-05 8.020786e-01 3.623869e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1010 CB_Lyso_128 C_Lyso_129 1 0.000000e+00 7.321144e-05 ; 0.452253 -7.321144e-05 5.617422e-02 5.379808e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1011 + CB_Lyso_128 O_Lyso_129 1 0.000000e+00 1.955067e-06 ; 0.334398 -1.955067e-06 0.000000e+00 2.444131e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1012 + CB_Lyso_128 N_Lyso_130 1 0.000000e+00 3.244789e-06 ; 0.348818 -3.244789e-06 0.000000e+00 1.128704e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1001 1013 + CB_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.686389e-05 ; 0.416004 -2.686389e-05 0.000000e+00 1.377439e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1014 + CB_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.008740e-05 ; 0.383397 -1.008740e-05 0.000000e+00 6.915602e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1015 + CB_Lyso_128 C_Lyso_130 1 0.000000e+00 3.055148e-06 ; 0.347072 -3.055148e-06 0.000000e+00 1.637972e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1016 + CB_Lyso_128 O_Lyso_130 1 0.000000e+00 2.321765e-06 ; 0.339223 -2.321765e-06 0.000000e+00 2.358766e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1017 + CB_Lyso_128 N_Lyso_131 1 0.000000e+00 3.768526e-06 ; 0.353195 -3.768526e-06 0.000000e+00 1.698567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1001 1018 CB_Lyso_128 CA_Lyso_131 1 0.000000e+00 8.498833e-05 ; 0.457910 -8.498833e-05 2.796499e-02 8.246400e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1019 CB_Lyso_128 CB_Lyso_131 1 1.305666e-02 2.206937e-04 ; 0.506594 1.931143e-01 4.545535e-01 1.105947e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1001 1020 CB_Lyso_128 CG1_Lyso_131 1 5.097722e-03 3.502841e-05 ; 0.436021 1.854692e-01 4.060331e-01 1.144459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1021 CB_Lyso_128 CG2_Lyso_131 1 5.097722e-03 3.502841e-05 ; 0.436021 1.854692e-01 4.060331e-01 1.144459e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1001 1022 CB_Lyso_128 CB_Lyso_132 1 8.093524e-03 1.319496e-04 ; 0.503553 1.241101e-01 1.569691e-02 9.110025e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1001 1027 CB_Lyso_128 CG_Lyso_132 1 3.760870e-03 3.590260e-05 ; 0.460581 9.848965e-02 9.587487e-03 4.930100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1001 1028 - CB_Lyso_128 OD1_Lyso_132 1 0.000000e+00 2.176991e-06 ; 0.337407 -2.176991e-06 8.535000e-04 4.823000e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1001 1029 CB_Lyso_128 ND2_Lyso_132 1 5.188717e-03 2.438448e-05 ; 0.409269 2.760237e-01 3.724516e-01 1.838007e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1001 1030 CG_Lyso_128 O_Lyso_128 1 0.000000e+00 5.617582e-06 ; 0.365143 -5.617582e-06 9.846060e-01 9.721892e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1007 CG_Lyso_128 N_Lyso_129 1 0.000000e+00 2.616846e-05 ; 0.415096 -2.616846e-05 9.997835e-01 9.907622e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1008 CG_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.362187e-04 ; 0.476270 -1.362187e-04 7.784245e-01 8.167044e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1009 CG_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.331723e-04 ; 0.475373 -1.331723e-04 6.451157e-03 1.324344e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1010 + CG_Lyso_128 C_Lyso_129 1 0.000000e+00 6.412268e-06 ; 0.369191 -6.412268e-06 0.000000e+00 2.713811e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1011 + CG_Lyso_128 O_Lyso_129 1 0.000000e+00 3.421396e-06 ; 0.350362 -3.421396e-06 0.000000e+00 1.823568e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1012 + CG_Lyso_128 N_Lyso_130 1 0.000000e+00 3.649770e-06 ; 0.352254 -3.649770e-06 0.000000e+00 7.048453e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1013 + CG_Lyso_128 CA_Lyso_130 1 0.000000e+00 2.954491e-05 ; 0.419315 -2.954491e-05 0.000000e+00 1.267804e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1014 + CG_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.438478e-05 ; 0.394904 -1.438478e-05 0.000000e+00 6.976343e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1015 + CG_Lyso_128 C_Lyso_130 1 0.000000e+00 3.269593e-06 ; 0.349039 -3.269593e-06 0.000000e+00 1.336290e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1016 + CG_Lyso_128 O_Lyso_130 1 0.000000e+00 3.255612e-06 ; 0.348915 -3.255612e-06 0.000000e+00 1.833956e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1002 1017 + CG_Lyso_128 N_Lyso_131 1 0.000000e+00 3.786054e-06 ; 0.353331 -3.786054e-06 0.000000e+00 1.752392e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1018 CG_Lyso_128 CA_Lyso_131 1 0.000000e+00 7.761345e-05 ; 0.454459 -7.761345e-05 2.428712e-02 8.181462e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1019 CG_Lyso_128 CB_Lyso_131 1 8.798528e-03 1.170388e-04 ; 0.486766 1.653599e-01 2.588611e-01 1.074381e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1020 CG_Lyso_128 CG1_Lyso_131 1 3.084164e-03 1.397003e-05 ; 0.406765 1.702227e-01 3.221443e-01 1.217598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1021 CG_Lyso_128 CG2_Lyso_131 1 3.084164e-03 1.397003e-05 ; 0.406765 1.702227e-01 3.221443e-01 1.217598e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1002 1022 - CG_Lyso_128 N_Lyso_132 1 0.000000e+00 4.971399e-06 ; 0.361443 -4.971399e-06 1.436925e-04 4.358000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1002 1025 CG_Lyso_128 CA_Lyso_132 1 9.842914e-03 2.211539e-04 ; 0.531205 1.095198e-01 1.185451e-02 4.642825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1002 1026 CG_Lyso_128 CB_Lyso_132 1 1.211557e-02 1.654550e-04 ; 0.488903 2.217931e-01 1.028368e-01 1.425275e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1002 1027 CG_Lyso_128 CG_Lyso_132 1 6.980948e-03 4.977602e-05 ; 0.438717 2.447646e-01 1.600001e-01 1.000332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1002 1028 @@ -53330,26 +60623,40 @@ OD2_Lyso_127 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CD_Lyso_128 C_Lyso_128 1 0.000000e+00 3.532432e-06 ; 0.351296 -3.532432e-06 5.953281e-01 7.282003e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1006 CD_Lyso_128 O_Lyso_128 1 0.000000e+00 9.218678e-07 ; 0.314091 -9.218678e-07 1.221883e-01 1.275485e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1007 CD_Lyso_128 N_Lyso_129 1 0.000000e+00 1.351585e-06 ; 0.324268 -1.351585e-06 2.044807e-03 1.076676e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1003 1008 - CD_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.649900e-05 ; 0.399443 -1.649900e-05 3.469000e-05 7.245805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1009 - CD_Lyso_128 CA_Lyso_131 1 0.000000e+00 1.531779e-05 ; 0.396978 -1.531779e-05 1.212030e-03 3.773992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1019 + CD_Lyso_128 CA_Lyso_129 1 0.000000e+00 9.064750e-06 ; 0.379997 -9.064750e-06 3.469000e-05 7.245805e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1009 + CD_Lyso_128 CB_Lyso_129 1 0.000000e+00 5.610090e-06 ; 0.365102 -5.610090e-06 0.000000e+00 4.898695e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1010 + CD_Lyso_128 C_Lyso_129 1 0.000000e+00 7.936283e-07 ; 0.310195 -7.936283e-07 0.000000e+00 7.048032e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1011 + CD_Lyso_128 O_Lyso_129 1 0.000000e+00 4.794406e-07 ; 0.297437 -4.794406e-07 0.000000e+00 2.503126e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1012 + CD_Lyso_128 N_Lyso_130 1 0.000000e+00 1.769505e-06 ; 0.331630 -1.769505e-06 0.000000e+00 4.477410e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1003 1013 + CD_Lyso_128 CA_Lyso_130 1 0.000000e+00 7.190311e-06 ; 0.372731 -7.190311e-06 0.000000e+00 2.215922e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1014 + CD_Lyso_128 CB_Lyso_130 1 0.000000e+00 4.236464e-06 ; 0.356657 -4.236464e-06 0.000000e+00 2.780708e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1015 + CD_Lyso_128 C_Lyso_130 1 0.000000e+00 2.787394e-06 ; 0.344429 -2.787394e-06 0.000000e+00 2.317910e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1016 + CD_Lyso_128 O_Lyso_130 1 0.000000e+00 4.585463e-07 ; 0.296334 -4.585463e-07 0.000000e+00 6.847030e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1003 1017 + CD_Lyso_128 CA_Lyso_131 1 0.000000e+00 1.497274e-05 ; 0.396225 -1.497274e-05 1.212030e-03 3.773992e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1019 CD_Lyso_128 CB_Lyso_131 1 4.026938e-03 3.071328e-05 ; 0.443668 1.319969e-01 7.681624e-02 6.058412e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1003 1020 CD_Lyso_128 CG1_Lyso_131 1 9.258461e-04 1.587699e-06 ; 0.345970 1.349738e-01 1.112063e-01 8.282417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1021 CD_Lyso_128 CG2_Lyso_131 1 9.258461e-04 1.587699e-06 ; 0.345970 1.349738e-01 1.112063e-01 8.282417e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1003 1022 - CD_Lyso_128 CB_Lyso_132 1 0.000000e+00 6.874952e-06 ; 0.371341 -6.874952e-06 9.958550e-04 1.741330e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1003 1027 + CD_Lyso_128 CB_Lyso_132 1 0.000000e+00 6.517316e-06 ; 0.369691 -6.517316e-06 9.958550e-04 1.741330e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1003 1027 CD_Lyso_128 CG_Lyso_132 1 1.404081e-03 6.849390e-06 ; 0.411822 7.195691e-02 5.754020e-03 1.036317e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1003 1028 CD_Lyso_128 ND2_Lyso_132 1 1.893561e-03 4.355277e-06 ; 0.363320 2.058178e-01 1.753828e-01 3.341745e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1003 1030 OE1_Lyso_128 OE1_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1004 1004 OE1_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1004 1005 OE1_Lyso_128 C_Lyso_128 1 0.000000e+00 2.383396e-06 ; 0.339964 -2.383396e-06 6.864961e-02 4.057345e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1004 1006 OE1_Lyso_128 O_Lyso_128 1 0.000000e+00 5.963337e-06 ; 0.366965 -5.963337e-06 1.341441e-01 1.207329e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1007 -OE1_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1012 -OE1_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1017 -OE1_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.311500e-06 ; 0.357179 -4.311500e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1019 +OE1_Lyso_128 N_Lyso_129 1 0.000000e+00 5.141245e-07 ; 0.299173 -5.141245e-07 0.000000e+00 1.596971e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1004 1008 +OE1_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.698368e-06 ; 0.330498 -1.698368e-06 0.000000e+00 1.091048e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1009 +OE1_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.270578e-06 ; 0.322602 -1.270578e-06 0.000000e+00 1.916845e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1010 +OE1_Lyso_128 C_Lyso_129 1 0.000000e+00 7.180823e-07 ; 0.307620 -7.180823e-07 0.000000e+00 2.318797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1004 1011 +OE1_Lyso_128 O_Lyso_129 1 0.000000e+00 4.663959e-06 ; 0.359525 -4.663959e-06 0.000000e+00 4.717741e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1012 +OE1_Lyso_128 N_Lyso_130 1 0.000000e+00 3.962555e-07 ; 0.292751 -3.962555e-07 0.000000e+00 1.641780e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1004 1013 +OE1_Lyso_128 CA_Lyso_130 1 0.000000e+00 1.553952e-06 ; 0.328060 -1.553952e-06 0.000000e+00 8.782660e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1014 +OE1_Lyso_128 CB_Lyso_130 1 0.000000e+00 2.086054e-06 ; 0.336210 -2.086054e-06 0.000000e+00 1.370457e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1015 +OE1_Lyso_128 O_Lyso_130 1 0.000000e+00 4.687671e-06 ; 0.359677 -4.687671e-06 0.000000e+00 1.469327e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1017 +OE1_Lyso_128 CA_Lyso_131 1 0.000000e+00 3.578127e-06 ; 0.351672 -3.578127e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1019 OE1_Lyso_128 CB_Lyso_131 1 1.303356e-03 3.939275e-06 ; 0.380241 1.078078e-01 3.114719e-02 3.912662e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1004 1020 OE1_Lyso_128 CG1_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1021 OE1_Lyso_128 CG2_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1004 1022 OE1_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1024 -OE1_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.626949e-06 ; 0.342732 -2.626949e-06 2.663250e-05 1.401640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1004 1027 OE1_Lyso_128 OD1_Lyso_132 1 0.000000e+00 6.486747e-06 ; 0.369546 -6.486747e-06 9.452178e-03 4.695890e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1004 1029 OE1_Lyso_128 ND2_Lyso_132 1 3.164681e-04 1.615539e-07 ; 0.282704 1.549824e-01 4.574255e-02 2.318125e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 1004 1030 OE1_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1004 1032 @@ -53392,14 +60699,20 @@ OE1_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- OE2_Lyso_128 OE2_Lyso_128 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1005 1005 OE2_Lyso_128 C_Lyso_128 1 0.000000e+00 2.383396e-06 ; 0.339964 -2.383396e-06 6.864961e-02 4.057345e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1005 1006 OE2_Lyso_128 O_Lyso_128 1 0.000000e+00 5.963337e-06 ; 0.366965 -5.963337e-06 1.341441e-01 1.207329e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1007 -OE2_Lyso_128 O_Lyso_129 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1012 -OE2_Lyso_128 O_Lyso_130 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1017 -OE2_Lyso_128 CA_Lyso_131 1 0.000000e+00 4.311500e-06 ; 0.357179 -4.311500e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1019 +OE2_Lyso_128 N_Lyso_129 1 0.000000e+00 5.141245e-07 ; 0.299173 -5.141245e-07 0.000000e+00 1.596971e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1005 1008 +OE2_Lyso_128 CA_Lyso_129 1 0.000000e+00 1.698368e-06 ; 0.330498 -1.698368e-06 0.000000e+00 1.091048e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1009 +OE2_Lyso_128 CB_Lyso_129 1 0.000000e+00 1.270578e-06 ; 0.322602 -1.270578e-06 0.000000e+00 1.916845e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1010 +OE2_Lyso_128 C_Lyso_129 1 0.000000e+00 7.180823e-07 ; 0.307620 -7.180823e-07 0.000000e+00 2.318797e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1005 1011 +OE2_Lyso_128 O_Lyso_129 1 0.000000e+00 4.663959e-06 ; 0.359525 -4.663959e-06 0.000000e+00 4.717741e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1012 +OE2_Lyso_128 N_Lyso_130 1 0.000000e+00 3.962555e-07 ; 0.292751 -3.962555e-07 0.000000e+00 1.641780e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1005 1013 +OE2_Lyso_128 CA_Lyso_130 1 0.000000e+00 1.553952e-06 ; 0.328060 -1.553952e-06 0.000000e+00 8.782660e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1014 +OE2_Lyso_128 CB_Lyso_130 1 0.000000e+00 2.086054e-06 ; 0.336210 -2.086054e-06 0.000000e+00 1.370457e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1015 +OE2_Lyso_128 O_Lyso_130 1 0.000000e+00 4.687671e-06 ; 0.359677 -4.687671e-06 0.000000e+00 1.469327e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1017 +OE2_Lyso_128 CA_Lyso_131 1 0.000000e+00 3.578127e-06 ; 0.351672 -3.578127e-06 3.458300e-04 2.193307e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1019 OE2_Lyso_128 CB_Lyso_131 1 1.303356e-03 3.939275e-06 ; 0.380241 1.078078e-01 3.114719e-02 3.912662e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1005 1020 OE2_Lyso_128 CG1_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1021 OE2_Lyso_128 CG2_Lyso_131 1 4.858261e-04 4.006691e-07 ; 0.306232 1.472706e-01 8.069119e-02 4.743405e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1005 1022 OE2_Lyso_128 O_Lyso_131 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1024 -OE2_Lyso_128 CB_Lyso_132 1 0.000000e+00 2.626949e-06 ; 0.342732 -2.626949e-06 2.663250e-05 1.401640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1005 1027 OE2_Lyso_128 OD1_Lyso_132 1 0.000000e+00 6.486747e-06 ; 0.369546 -6.486747e-06 9.452178e-03 4.695890e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1005 1029 OE2_Lyso_128 ND2_Lyso_132 1 3.164681e-04 1.615539e-07 ; 0.282704 1.549824e-01 4.574255e-02 2.318125e-03 0.005541 0.001441 6.690901e-07 0.443430 True md_ensemble 1005 1030 OE2_Lyso_128 O_Lyso_132 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1005 1032 @@ -53444,6 +60757,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_128 CA_Lyso_130 1 0.000000e+00 4.716943e-06 ; 0.359864 -4.716943e-06 1.000000e+00 7.471104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1014 C_Lyso_128 CB_Lyso_130 1 0.000000e+00 1.051063e-05 ; 0.384712 -1.051063e-05 4.523659e-01 1.656559e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1006 1015 C_Lyso_128 C_Lyso_130 1 3.579276e-03 1.725521e-05 ; 0.411012 1.856138e-01 9.729177e-01 2.734680e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1006 1016 + C_Lyso_128 O_Lyso_130 1 0.000000e+00 4.809110e-07 ; 0.297513 -4.809110e-07 0.000000e+00 2.304330e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1006 1017 C_Lyso_128 N_Lyso_131 1 2.124620e-03 3.849720e-06 ; 0.349160 2.931388e-01 9.995466e-01 3.548545e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1006 1018 C_Lyso_128 CA_Lyso_131 1 5.981961e-03 3.113340e-05 ; 0.416291 2.873430e-01 9.999956e-01 3.968995e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1019 C_Lyso_128 CB_Lyso_131 1 4.814093e-03 2.182885e-05 ; 0.406836 2.654227e-01 9.997313e-01 6.049970e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1006 1020 @@ -53478,9 +60792,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_128 CG_Lyso_132 1 9.645245e-04 7.858996e-07 ; 0.305616 2.959372e-01 4.283197e-01 1.399975e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1007 1028 O_Lyso_128 OD1_Lyso_132 1 1.132557e-03 1.144890e-06 ; 0.316799 2.800891e-01 3.528980e-01 1.610470e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1007 1029 O_Lyso_128 ND2_Lyso_132 1 3.072376e-04 8.092940e-08 ; 0.253185 2.915966e-01 3.939981e-01 9.015725e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1007 1030 - O_Lyso_128 C_Lyso_132 1 0.000000e+00 9.117027e-07 ; 0.313801 -9.117027e-07 7.368775e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1007 1031 O_Lyso_128 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1032 - O_Lyso_128 N_Lyso_133 1 0.000000e+00 6.952557e-07 ; 0.306793 -6.952557e-07 7.654000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1007 1033 O_Lyso_128 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1040 O_Lyso_128 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1045 O_Lyso_128 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1007 1054 @@ -53520,6 +60832,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_129 CA_Lyso_130 1 0.000000e+00 4.705591e-06 ; 0.359792 -4.705591e-06 9.999822e-01 9.999273e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1014 N_Lyso_129 CB_Lyso_130 1 0.000000e+00 4.425860e-06 ; 0.357959 -4.425860e-06 3.959179e-01 1.951315e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1008 1015 N_Lyso_129 C_Lyso_130 1 2.072067e-03 1.068939e-05 ; 0.415679 1.004141e-01 2.119384e-01 3.069387e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1008 1016 + N_Lyso_129 O_Lyso_130 1 0.000000e+00 2.011840e-07 ; 0.276673 -2.011840e-07 0.000000e+00 1.346763e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1008 1017 N_Lyso_129 N_Lyso_131 1 3.512520e-03 1.233356e-05 ; 0.389863 2.500859e-01 4.356218e-01 3.541185e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1008 1018 N_Lyso_129 CA_Lyso_131 1 1.199484e-02 1.322922e-04 ; 0.471799 2.718910e-01 2.696590e-01 1.396372e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1019 N_Lyso_129 CB_Lyso_131 1 8.438343e-03 9.108276e-05 ; 0.470107 1.954421e-01 1.042829e-01 2.426100e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1020 @@ -53528,7 +60841,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_129 N_Lyso_132 1 1.602307e-03 6.400151e-06 ; 0.398328 1.002861e-01 9.924715e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1008 1025 N_Lyso_129 CA_Lyso_132 1 1.126983e-02 1.284348e-04 ; 0.474381 2.472248e-01 1.677568e-01 1.562250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1008 1026 N_Lyso_129 CB_Lyso_132 1 7.796306e-03 4.814225e-05 ; 0.428325 3.156395e-01 6.257775e-01 1.865425e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1008 1027 - N_Lyso_129 OD1_Lyso_132 1 0.000000e+00 5.576379e-07 ; 0.301205 -5.576379e-07 4.996025e-04 6.499500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1008 1029 N_Lyso_129 ND2_Lyso_132 1 4.168752e-03 1.865736e-05 ; 0.405951 2.328638e-01 1.272524e-01 4.620125e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1008 1030 CA_Lyso_129 CB_Lyso_130 1 0.000000e+00 3.797580e-05 ; 0.428179 -3.797580e-05 9.999782e-01 9.999962e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1015 CA_Lyso_129 C_Lyso_130 1 0.000000e+00 1.009374e-05 ; 0.383417 -1.009374e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1016 @@ -53539,6 +60851,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 CG1_Lyso_131 1 0.000000e+00 1.101455e-04 ; 0.467912 -1.101455e-04 2.094295e-01 1.767434e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1021 CA_Lyso_129 CG2_Lyso_131 1 0.000000e+00 1.101455e-04 ; 0.467912 -1.101455e-04 2.094295e-01 1.767434e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1022 CA_Lyso_129 C_Lyso_131 1 8.783410e-03 1.180916e-04 ; 0.487633 1.633229e-01 7.027386e-01 3.033253e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1023 + CA_Lyso_129 O_Lyso_131 1 0.000000e+00 2.756921e-06 ; 0.344114 -2.756921e-06 0.000000e+00 4.094158e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1024 CA_Lyso_129 N_Lyso_132 1 5.094603e-03 2.343453e-05 ; 0.407810 2.768883e-01 9.999952e-01 4.853447e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1009 1025 CA_Lyso_129 CA_Lyso_132 1 7.854908e-03 6.775390e-05 ; 0.452862 2.276606e-01 1.000000e+00 1.251545e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1009 1026 CA_Lyso_129 CB_Lyso_132 1 3.572285e-03 1.346818e-05 ; 0.394512 2.368772e-01 1.000000e+00 1.048150e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1027 @@ -53546,6 +60859,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.293399e-06 ; 0.349250 -3.293399e-06 1.114265e-02 4.520582e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1029 CA_Lyso_129 ND2_Lyso_132 1 6.532729e-03 5.086754e-05 ; 0.445203 2.097436e-01 4.036476e-01 7.131507e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1009 1030 CA_Lyso_129 C_Lyso_132 1 1.717118e-02 2.366479e-04 ; 0.489648 3.114854e-01 5.777026e-01 1.082900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1009 1031 + CA_Lyso_129 O_Lyso_132 1 0.000000e+00 4.377091e-06 ; 0.357629 -4.377091e-06 0.000000e+00 2.049225e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1009 1032 CA_Lyso_129 N_Lyso_133 1 1.113732e-02 9.172308e-05 ; 0.449383 3.380825e-01 9.637753e-01 1.273075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1009 1033 CA_Lyso_129 CA_Lyso_133 1 3.328544e-02 8.168778e-04 ; 0.539077 3.390717e-01 9.822959e-01 5.822725e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1009 1034 CA_Lyso_129 CB_Lyso_133 1 2.184808e-02 3.528810e-04 ; 0.502770 3.381725e-01 9.654453e-01 8.097450e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1035 @@ -53553,26 +60867,31 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_129 CD1_Lyso_133 1 1.087827e-02 9.992537e-05 ; 0.457635 2.960630e-01 8.511451e-01 2.856362e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1037 CA_Lyso_129 CD2_Lyso_133 1 1.087827e-02 9.992537e-05 ; 0.457635 2.960630e-01 8.511451e-01 2.856362e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1038 CA_Lyso_129 CG1_Lyso_150 1 8.652432e-03 1.754710e-04 ; 0.522209 1.066623e-01 1.122028e-02 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1009 1183 - CA_Lyso_129 CG2_Lyso_150 1 0.000000e+00 2.526722e-05 ; 0.413885 -2.526722e-05 9.453125e-04 1.879250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1184 CA_Lyso_129 CD_Lyso_150 1 8.487620e-03 1.156836e-04 ; 0.488743 1.556826e-01 2.881806e-02 2.312250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1185 - CA_Lyso_129 CB_Lyso_153 1 0.000000e+00 3.172475e-05 ; 0.421810 -3.172475e-05 1.594500e-04 4.967000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1009 1204 CB_Lyso_129 CA_Lyso_130 1 0.000000e+00 2.104380e-05 ; 0.407625 -2.104380e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1014 CB_Lyso_129 CB_Lyso_130 1 0.000000e+00 1.241401e-05 ; 0.390085 -1.241401e-05 7.403202e-01 2.648149e-01 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1015 CB_Lyso_129 C_Lyso_130 1 0.000000e+00 3.909288e-06 ; 0.354276 -3.909288e-06 4.138877e-03 4.967306e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1016 + CB_Lyso_129 O_Lyso_130 1 0.000000e+00 1.500092e-06 ; 0.327097 -1.500092e-06 0.000000e+00 2.386390e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1017 + CB_Lyso_129 N_Lyso_131 1 0.000000e+00 2.476100e-06 ; 0.341047 -2.476100e-06 0.000000e+00 1.330544e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1010 1018 + CB_Lyso_129 CA_Lyso_131 1 0.000000e+00 1.994193e-05 ; 0.405802 -1.994193e-05 0.000000e+00 1.385208e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1019 + CB_Lyso_129 CB_Lyso_131 1 0.000000e+00 2.234708e-05 ; 0.409671 -2.234708e-05 0.000000e+00 1.170901e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1020 + CB_Lyso_129 CG1_Lyso_131 1 0.000000e+00 1.218038e-05 ; 0.389468 -1.218038e-05 0.000000e+00 5.542868e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1021 + CB_Lyso_129 CG2_Lyso_131 1 0.000000e+00 1.218038e-05 ; 0.389468 -1.218038e-05 0.000000e+00 5.542868e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1022 + CB_Lyso_129 C_Lyso_131 1 0.000000e+00 2.740423e-06 ; 0.343942 -2.740423e-06 0.000000e+00 2.582475e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1023 + CB_Lyso_129 O_Lyso_131 1 0.000000e+00 2.356455e-06 ; 0.339642 -2.356455e-06 0.000000e+00 4.108674e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1024 + CB_Lyso_129 N_Lyso_132 1 0.000000e+00 3.191704e-06 ; 0.348339 -3.191704e-06 0.000000e+00 4.202565e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1010 1025 CB_Lyso_129 CA_Lyso_132 1 0.000000e+00 1.790537e-04 ; 0.487246 -1.790537e-04 1.198790e-02 1.417439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1026 CB_Lyso_129 CB_Lyso_132 1 7.709826e-03 9.658381e-05 ; 0.481922 1.538597e-01 2.199888e-01 1.139199e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1027 - CB_Lyso_129 CG_Lyso_132 1 0.000000e+00 4.295418e-06 ; 0.357068 -4.295418e-06 4.614325e-04 6.636370e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1028 - CB_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.278433e-06 ; 0.349118 -3.278433e-06 4.998925e-04 5.736777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1029 - CB_Lyso_129 ND2_Lyso_132 1 0.000000e+00 7.737190e-06 ; 0.375015 -7.737190e-06 1.120625e-04 9.229262e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1010 1030 + CB_Lyso_129 CG_Lyso_132 1 0.000000e+00 3.472870e-06 ; 0.350798 -3.472870e-06 4.614325e-04 6.636370e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1010 1028 + CB_Lyso_129 OD1_Lyso_132 1 0.000000e+00 3.035077e-06 ; 0.346881 -3.035077e-06 4.998925e-04 5.736777e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1029 + CB_Lyso_129 ND2_Lyso_132 1 0.000000e+00 5.893142e-06 ; 0.366603 -5.893142e-06 1.120625e-04 9.229262e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1010 1030 + CB_Lyso_129 O_Lyso_132 1 0.000000e+00 1.622694e-06 ; 0.329245 -1.622694e-06 0.000000e+00 2.414817e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1010 1032 CB_Lyso_129 CB_Lyso_133 1 6.156161e-03 8.723360e-05 ; 0.491921 1.086116e-01 1.164913e-02 1.240332e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1035 CB_Lyso_129 CG_Lyso_133 1 1.197781e-02 1.400825e-04 ; 0.476432 2.560420e-01 8.348276e-01 6.051475e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1036 CB_Lyso_129 CD1_Lyso_133 1 6.223648e-03 3.752783e-05 ; 0.426630 2.580338e-01 6.426094e-01 4.482970e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1037 CB_Lyso_129 CD2_Lyso_133 1 6.223648e-03 3.752783e-05 ; 0.426630 2.580338e-01 6.426094e-01 4.482970e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1038 CB_Lyso_129 CD_Lyso_150 1 4.390206e-03 3.838726e-05 ; 0.453890 1.255228e-01 1.612948e-02 2.495500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1185 - CB_Lyso_129 CA_Lyso_153 1 0.000000e+00 2.533626e-05 ; 0.413979 -2.533626e-05 9.274950e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1203 CB_Lyso_129 CB_Lyso_153 1 5.351276e-03 5.820200e-05 ; 0.470703 1.230033e-01 1.536614e-02 2.193500e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1010 1204 - CB_Lyso_129 CA_Lyso_154 1 0.000000e+00 2.400011e-05 ; 0.412114 -2.400011e-05 1.340432e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1010 1208 - CB_Lyso_129 CB_Lyso_154 1 0.000000e+00 1.943495e-05 ; 0.404932 -1.943495e-05 1.608250e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1010 1209 C_Lyso_129 O_Lyso_130 1 0.000000e+00 5.580981e-06 ; 0.364944 -5.580981e-06 9.999950e-01 8.555336e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1017 C_Lyso_129 N_Lyso_131 1 0.000000e+00 1.445675e-06 ; 0.326091 -1.445675e-06 1.000000e+00 9.253855e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1018 C_Lyso_129 CA_Lyso_131 1 0.000000e+00 5.038909e-06 ; 0.361850 -5.038909e-06 1.000000e+00 7.502123e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1019 @@ -53580,10 +60899,11 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_129 CG1_Lyso_131 1 0.000000e+00 3.277939e-06 ; 0.349114 -3.277939e-06 3.721680e-03 1.070623e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1021 C_Lyso_129 CG2_Lyso_131 1 0.000000e+00 3.277939e-06 ; 0.349114 -3.277939e-06 3.721680e-03 1.070623e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1022 C_Lyso_129 C_Lyso_131 1 2.913970e-03 1.323680e-05 ; 0.406958 1.603714e-01 9.842423e-01 4.496580e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1011 1023 + C_Lyso_129 O_Lyso_131 1 0.000000e+00 5.893692e-07 ; 0.302598 -5.893692e-07 0.000000e+00 3.748184e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1024 C_Lyso_129 N_Lyso_132 1 1.735949e-03 2.737791e-06 ; 0.341175 2.751780e-01 9.999853e-01 5.015782e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1025 C_Lyso_129 CA_Lyso_132 1 4.494431e-03 1.936844e-05 ; 0.403401 2.607322e-01 9.999872e-01 6.623122e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1026 C_Lyso_129 CB_Lyso_132 1 3.745954e-03 1.263986e-05 ; 0.387284 2.775381e-01 9.996738e-01 4.791592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1011 1027 - C_Lyso_129 OD1_Lyso_132 1 0.000000e+00 1.024000e-06 ; 0.316853 -1.024000e-06 4.985600e-04 2.370310e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1029 + C_Lyso_129 OD1_Lyso_132 1 0.000000e+00 8.898579e-07 ; 0.313168 -8.898579e-07 4.985600e-04 2.370310e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1011 1029 C_Lyso_129 ND2_Lyso_132 1 0.000000e+00 5.194723e-05 ; 0.439505 -5.194723e-05 1.149926e-02 3.779495e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1011 1030 C_Lyso_129 C_Lyso_132 1 7.789853e-03 4.615565e-05 ; 0.425385 3.286802e-01 8.042686e-01 4.291200e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1011 1031 C_Lyso_129 N_Lyso_133 1 3.046036e-03 6.822618e-06 ; 0.361717 3.399844e-01 9.996990e-01 8.372250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1011 1033 @@ -53592,7 +60912,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_129 CG_Lyso_133 1 4.888019e-03 1.766087e-05 ; 0.391724 3.382157e-01 9.662477e-01 1.148675e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1036 C_Lyso_129 CD1_Lyso_133 1 4.165019e-03 1.306998e-05 ; 0.382628 3.318173e-01 8.543135e-01 7.535100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1037 C_Lyso_129 CD2_Lyso_133 1 4.165019e-03 1.306998e-05 ; 0.382628 3.318173e-01 8.543135e-01 7.535100e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1038 - C_Lyso_129 CB_Lyso_150 1 0.000000e+00 1.785883e-05 ; 0.402088 -1.785883e-05 1.294675e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1011 1182 C_Lyso_129 CG1_Lyso_150 1 4.707955e-03 2.996040e-05 ; 0.430480 1.849511e-01 5.061283e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1011 1183 C_Lyso_129 CG2_Lyso_150 1 5.773924e-03 4.518462e-05 ; 0.445574 1.844555e-01 5.013243e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1184 C_Lyso_129 CD_Lyso_150 1 3.176823e-03 1.271879e-05 ; 0.398482 1.983720e-01 6.552677e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1011 1185 @@ -53603,8 +60922,8 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 N_Lyso_131 1 0.000000e+00 1.854826e-06 ; 0.332934 -1.854826e-06 9.999972e-01 5.937298e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1018 O_Lyso_129 CA_Lyso_131 1 0.000000e+00 3.934280e-06 ; 0.354464 -3.934280e-06 9.995996e-01 4.470842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1019 O_Lyso_129 CB_Lyso_131 1 0.000000e+00 5.615486e-05 ; 0.442367 -5.615486e-05 4.421318e-02 2.355836e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1020 - O_Lyso_129 CG1_Lyso_131 1 0.000000e+00 3.939917e-06 ; 0.354506 -3.939917e-06 2.411100e-04 1.699710e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1021 - O_Lyso_129 CG2_Lyso_131 1 0.000000e+00 3.939917e-06 ; 0.354506 -3.939917e-06 2.411100e-04 1.699710e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1022 + O_Lyso_129 CG1_Lyso_131 1 0.000000e+00 2.754144e-06 ; 0.344085 -2.754144e-06 0.000000e+00 1.232128e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1021 + O_Lyso_129 CG2_Lyso_131 1 0.000000e+00 2.754144e-06 ; 0.344085 -2.754144e-06 0.000000e+00 1.232128e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1022 O_Lyso_129 C_Lyso_131 1 1.466585e-03 2.905057e-06 ; 0.354384 1.850973e-01 9.618668e-01 2.730627e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1012 1023 O_Lyso_129 O_Lyso_131 1 2.258228e-03 1.344627e-05 ; 0.425735 9.481426e-02 5.398134e-01 8.707301e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1012 1024 O_Lyso_129 N_Lyso_132 1 5.301525e-04 2.588277e-07 ; 0.280609 2.714756e-01 9.999710e-01 5.386085e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1025 @@ -53622,7 +60941,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 CD1_Lyso_133 1 1.620183e-03 1.951623e-06 ; 0.326191 3.362579e-01 9.305235e-01 1.108442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1037 O_Lyso_129 CD2_Lyso_133 1 1.620183e-03 1.951623e-06 ; 0.326191 3.362579e-01 9.305235e-01 1.108442e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1038 O_Lyso_129 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1040 - O_Lyso_129 N_Lyso_134 1 0.000000e+00 6.133092e-07 ; 0.303603 -6.133092e-07 2.339025e-04 5.003000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1012 1041 O_Lyso_129 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1045 O_Lyso_129 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1054 O_Lyso_129 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1060 @@ -53642,7 +60960,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1161 O_Lyso_129 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1172 O_Lyso_129 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1012 1179 - O_Lyso_129 CB_Lyso_150 1 0.000000e+00 6.546164e-06 ; 0.369827 -6.546164e-06 3.325250e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1012 1182 O_Lyso_129 CG1_Lyso_150 1 2.274376e-03 7.924816e-06 ; 0.389363 1.631832e-01 3.329251e-02 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1012 1183 O_Lyso_129 CG2_Lyso_150 1 1.451617e-03 6.189869e-06 ; 0.402691 8.510647e-02 7.410745e-03 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1184 O_Lyso_129 CD_Lyso_150 1 1.872796e-03 4.603498e-06 ; 0.367367 1.904727e-01 5.628657e-02 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1012 1185 @@ -53664,12 +60981,14 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_129 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1012 1284 N_Lyso_130 CA_Lyso_131 1 0.000000e+00 5.425495e-06 ; 0.364085 -5.425495e-06 1.000000e+00 9.999365e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1019 N_Lyso_130 CB_Lyso_131 1 0.000000e+00 1.498344e-05 ; 0.396249 -1.498344e-05 8.533082e-01 3.491271e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1020 - N_Lyso_130 CG1_Lyso_131 1 0.000000e+00 2.219395e-06 ; 0.337950 -2.219395e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1021 - N_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.219395e-06 ; 0.337950 -2.219395e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1022 + N_Lyso_130 CG1_Lyso_131 1 0.000000e+00 2.068973e-06 ; 0.335980 -2.068973e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1021 + N_Lyso_130 CG2_Lyso_131 1 0.000000e+00 2.068973e-06 ; 0.335980 -2.068973e-06 1.006487e-03 9.139180e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1022 N_Lyso_130 C_Lyso_131 1 2.000229e-03 1.007144e-05 ; 0.414002 9.931345e-02 3.277247e-01 4.847853e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1013 1023 + N_Lyso_130 O_Lyso_131 1 0.000000e+00 2.334166e-07 ; 0.280120 -2.334166e-07 0.000000e+00 1.927528e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1013 1024 N_Lyso_130 N_Lyso_132 1 3.228181e-03 1.050809e-05 ; 0.384971 2.479316e-01 7.059165e-01 5.981305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1013 1025 N_Lyso_130 CA_Lyso_132 1 1.174651e-02 1.249566e-04 ; 0.468966 2.760568e-01 5.884880e-01 2.902275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1026 N_Lyso_130 CB_Lyso_132 1 4.804524e-03 3.792438e-05 ; 0.446216 1.521676e-01 2.693333e-02 7.234775e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1027 + N_Lyso_130 ND2_Lyso_132 1 0.000000e+00 1.550983e-06 ; 0.328008 -1.550983e-06 0.000000e+00 1.740560e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1013 1030 N_Lyso_130 N_Lyso_133 1 1.600606e-03 6.350494e-06 ; 0.397882 1.008559e-01 1.003412e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1013 1033 N_Lyso_130 CA_Lyso_133 1 1.040863e-02 1.207357e-04 ; 0.475781 2.243322e-01 1.079860e-01 6.387000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1034 N_Lyso_130 CB_Lyso_133 1 8.174380e-03 5.468140e-05 ; 0.434074 3.054992e-01 5.148461e-01 3.038100e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1035 @@ -53679,11 +60998,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- N_Lyso_130 CG1_Lyso_150 1 2.751935e-03 9.859172e-06 ; 0.391171 1.920330e-01 5.800216e-02 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1183 N_Lyso_130 CG2_Lyso_150 1 5.826887e-03 2.877554e-05 ; 0.412665 2.949780e-01 4.204871e-01 3.785000e-06 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1184 N_Lyso_130 CD_Lyso_150 1 2.096768e-03 5.526801e-06 ; 0.371667 1.988690e-01 6.615644e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1185 - N_Lyso_130 CB_Lyso_153 1 0.000000e+00 4.148756e-06 ; 0.356035 -4.148756e-06 5.039000e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1013 1204 - N_Lyso_130 CA_Lyso_154 1 0.000000e+00 7.657586e-06 ; 0.374692 -7.657586e-06 1.341682e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1013 1208 - N_Lyso_130 CB_Lyso_154 1 0.000000e+00 4.075712e-06 ; 0.355509 -4.075712e-06 7.075250e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1209 - N_Lyso_130 CG_Lyso_154 1 0.000000e+00 3.891115e-06 ; 0.354138 -3.891115e-06 9.827050e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1210 - N_Lyso_130 CD_Lyso_154 1 0.000000e+00 3.777192e-06 ; 0.353262 -3.777192e-06 1.203587e-03 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1013 1211 CA_Lyso_130 CB_Lyso_131 1 0.000000e+00 9.782665e-05 ; 0.463310 -9.782665e-05 9.999932e-01 1.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1020 CA_Lyso_130 CG1_Lyso_131 1 0.000000e+00 4.973871e-05 ; 0.437916 -4.973871e-05 4.947192e-01 5.778519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1021 CA_Lyso_130 CG2_Lyso_131 1 0.000000e+00 4.973871e-05 ; 0.437916 -4.973871e-05 4.947192e-01 5.778519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1022 @@ -53692,7 +61006,11 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 N_Lyso_132 1 0.000000e+00 4.786905e-06 ; 0.360306 -4.786905e-06 1.000000e+00 5.259557e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1025 CA_Lyso_130 CA_Lyso_132 1 0.000000e+00 2.931336e-05 ; 0.419040 -2.931336e-05 9.999983e-01 5.112091e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1026 CA_Lyso_130 CB_Lyso_132 1 6.038613e-03 1.284412e-04 ; 0.526374 7.097574e-02 5.960758e-01 1.521105e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1027 + CA_Lyso_130 CG_Lyso_132 1 0.000000e+00 8.311381e-06 ; 0.377259 -8.311381e-06 0.000000e+00 5.030621e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1028 + CA_Lyso_130 OD1_Lyso_132 1 0.000000e+00 3.707626e-06 ; 0.352716 -3.707626e-06 0.000000e+00 4.707626e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1029 + CA_Lyso_130 ND2_Lyso_132 1 0.000000e+00 1.112575e-05 ; 0.386540 -1.112575e-05 0.000000e+00 7.148375e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1014 1030 CA_Lyso_130 C_Lyso_132 1 7.850044e-03 1.081314e-04 ; 0.489606 1.424730e-01 6.220250e-01 4.010193e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1031 + CA_Lyso_130 O_Lyso_132 1 0.000000e+00 3.015506e-06 ; 0.346694 -3.015506e-06 0.000000e+00 4.824349e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1032 CA_Lyso_130 N_Lyso_133 1 5.571998e-03 2.875076e-05 ; 0.415693 2.699681e-01 9.993344e-01 5.541082e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1033 CA_Lyso_130 CA_Lyso_133 1 8.431069e-03 8.629930e-05 ; 0.465966 2.059198e-01 1.000000e+00 1.901666e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1034 CA_Lyso_130 CB_Lyso_133 1 4.181780e-03 1.982160e-05 ; 0.409854 2.205584e-01 1.000000e+00 1.434827e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1035 @@ -53700,12 +61018,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 CD1_Lyso_133 1 5.711220e-03 3.549366e-05 ; 0.428782 2.297455e-01 8.436539e-01 1.014349e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1037 CA_Lyso_130 CD2_Lyso_133 1 5.711220e-03 3.549366e-05 ; 0.428782 2.297455e-01 8.436539e-01 1.014349e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1038 CA_Lyso_130 C_Lyso_133 1 1.535938e-02 2.229406e-04 ; 0.493896 2.645443e-01 2.670005e-01 1.643322e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1039 + CA_Lyso_130 O_Lyso_133 1 0.000000e+00 4.545254e-06 ; 0.358754 -4.545254e-06 0.000000e+00 2.670723e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1040 CA_Lyso_130 N_Lyso_134 1 1.219100e-02 1.158538e-04 ; 0.460234 3.207067e-01 6.898691e-01 5.449675e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1041 CA_Lyso_130 CA_Lyso_134 1 3.219058e-02 9.072756e-04 ; 0.551656 2.855344e-01 7.529141e-01 3.094157e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1042 CA_Lyso_130 CB_Lyso_134 1 1.804242e-02 3.100441e-04 ; 0.507990 2.624860e-01 5.527687e-01 3.539612e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1043 - CA_Lyso_130 CE1_Lyso_139 1 0.000000e+00 1.744977e-05 ; 0.401312 -1.744977e-05 1.589325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1092 - CA_Lyso_130 CE2_Lyso_139 1 0.000000e+00 1.744977e-05 ; 0.401312 -1.744977e-05 1.589325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1093 - CA_Lyso_130 CZ_Lyso_139 1 0.000000e+00 2.085698e-05 ; 0.407322 -2.085698e-05 2.880500e-05 2.500500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1094 CA_Lyso_130 CA_Lyso_150 1 2.025326e-02 3.017168e-04 ; 0.496041 3.398838e-01 9.977656e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1181 CA_Lyso_130 CB_Lyso_150 1 9.830596e-03 7.105936e-05 ; 0.439717 3.399996e-01 9.999931e-01 3.019250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1182 CA_Lyso_130 CG1_Lyso_150 1 2.786935e-03 5.711069e-06 ; 0.356395 3.399980e-01 9.999613e-01 4.687250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1014 1183 @@ -53713,7 +61029,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_130 CD_Lyso_150 1 4.503950e-03 1.496350e-05 ; 0.386284 3.389176e-01 9.793865e-01 7.442250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1185 CA_Lyso_130 C_Lyso_150 1 1.471400e-02 1.930193e-04 ; 0.485637 2.804146e-01 3.177212e-01 6.067500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1014 1186 CA_Lyso_130 O_Lyso_150 1 7.256023e-03 4.819728e-05 ; 0.433565 2.730956e-01 2.759828e-01 1.954000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1014 1187 - CA_Lyso_130 CA_Lyso_151 1 0.000000e+00 7.703544e-05 ; 0.454176 -7.703544e-05 4.582125e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1189 CA_Lyso_130 CA_Lyso_153 1 1.937029e-02 6.036657e-04 ; 0.560975 1.553873e-01 2.865479e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1014 1203 CA_Lyso_130 CB_Lyso_153 1 1.378213e-02 2.187336e-04 ; 0.501302 2.170987e-01 9.395448e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1014 1204 CA_Lyso_130 N_Lyso_154 1 5.796327e-03 6.420177e-05 ; 0.472134 1.308274e-01 1.786284e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1014 1207 @@ -53730,12 +61045,27 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CG1_Lyso_131 1 2.393934e-03 1.953525e-05 ; 0.448695 7.334074e-02 3.620531e-01 8.828070e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1021 CB_Lyso_130 CG2_Lyso_131 1 2.393934e-03 1.953525e-05 ; 0.448695 7.334074e-02 3.620531e-01 8.828070e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1022 CB_Lyso_130 C_Lyso_131 1 0.000000e+00 4.281120e-06 ; 0.356968 -4.281120e-06 2.914080e-03 5.734449e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1023 - CB_Lyso_130 CA_Lyso_133 1 0.000000e+00 1.451320e-05 ; 0.395197 -1.451320e-05 1.255617e-03 2.243439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1034 + CB_Lyso_130 O_Lyso_131 1 0.000000e+00 1.451792e-06 ; 0.326206 -1.451792e-06 0.000000e+00 2.471139e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1024 + CB_Lyso_130 N_Lyso_132 1 0.000000e+00 2.583468e-06 ; 0.342255 -2.583468e-06 0.000000e+00 1.288543e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1025 + CB_Lyso_130 CA_Lyso_132 1 0.000000e+00 2.075524e-05 ; 0.407156 -2.075524e-05 0.000000e+00 1.545768e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1026 + CB_Lyso_130 CB_Lyso_132 1 0.000000e+00 9.674375e-06 ; 0.382063 -9.674375e-06 0.000000e+00 8.259984e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1027 + CB_Lyso_130 CG_Lyso_132 1 0.000000e+00 3.483262e-06 ; 0.350886 -3.483262e-06 0.000000e+00 4.214083e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1028 + CB_Lyso_130 OD1_Lyso_132 1 0.000000e+00 2.560603e-06 ; 0.342002 -2.560603e-06 0.000000e+00 4.078412e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1029 + CB_Lyso_130 ND2_Lyso_132 1 0.000000e+00 7.858674e-06 ; 0.375502 -7.858674e-06 0.000000e+00 5.378279e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1015 1030 + CB_Lyso_130 C_Lyso_132 1 0.000000e+00 3.030448e-06 ; 0.346837 -3.030448e-06 0.000000e+00 3.588393e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1031 + CB_Lyso_130 O_Lyso_132 1 0.000000e+00 2.894477e-06 ; 0.345513 -2.894477e-06 0.000000e+00 5.072643e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1032 + CB_Lyso_130 N_Lyso_133 1 0.000000e+00 9.263921e-07 ; 0.314219 -9.263921e-07 0.000000e+00 6.166872e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1033 + CB_Lyso_130 CA_Lyso_133 1 0.000000e+00 1.401384e-05 ; 0.394046 -1.401384e-05 1.255617e-03 2.243439e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1034 CB_Lyso_130 CB_Lyso_133 1 4.400398e-03 5.774953e-05 ; 0.485672 8.382535e-02 7.741574e-02 1.542777e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1035 CB_Lyso_130 CG_Lyso_133 1 0.000000e+00 2.409434e-04 ; 0.499451 -2.409434e-04 3.757785e-02 2.628039e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1036 - CB_Lyso_130 CD1_Lyso_133 1 0.000000e+00 1.379649e-04 ; 0.476776 -1.379649e-04 4.530044e-02 1.323998e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1037 - CB_Lyso_130 CD2_Lyso_133 1 0.000000e+00 1.379649e-04 ; 0.476776 -1.379649e-04 4.530044e-02 1.323998e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1038 - CB_Lyso_130 CB_Lyso_134 1 0.000000e+00 1.568046e-05 ; 0.397753 -1.568046e-05 2.159750e-05 4.746862e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1043 + CB_Lyso_130 CD1_Lyso_133 1 0.000000e+00 1.656835e-05 ; 0.399583 -1.656835e-05 0.000000e+00 1.938005e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1037 + CB_Lyso_130 CD2_Lyso_133 1 0.000000e+00 1.656835e-05 ; 0.399583 -1.656835e-05 0.000000e+00 1.938005e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1038 + CB_Lyso_130 C_Lyso_133 1 0.000000e+00 5.140589e-06 ; 0.362452 -5.140589e-06 0.000000e+00 2.557487e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1039 + CB_Lyso_130 O_Lyso_133 1 0.000000e+00 1.697577e-06 ; 0.330486 -1.697577e-06 0.000000e+00 3.344682e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1040 + CB_Lyso_130 CA_Lyso_134 1 0.000000e+00 2.767383e-05 ; 0.417035 -2.767383e-05 0.000000e+00 4.263340e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1042 + CB_Lyso_130 CB_Lyso_134 1 0.000000e+00 1.016191e-05 ; 0.383632 -1.016191e-05 2.159750e-05 4.746862e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1043 + CB_Lyso_130 CE_Lyso_135 1 0.000000e+00 1.182294e-05 ; 0.388502 -1.182294e-05 0.000000e+00 1.711577e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1051 + CB_Lyso_130 NZ_Lyso_135 1 0.000000e+00 4.756167e-06 ; 0.360112 -4.756167e-06 0.000000e+00 1.506700e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1015 1052 CB_Lyso_130 CA_Lyso_150 1 1.621609e-02 1.945946e-04 ; 0.478480 3.378328e-01 9.591542e-01 2.501250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1181 CB_Lyso_130 CB_Lyso_150 1 9.626249e-03 6.813748e-05 ; 0.438182 3.399916e-01 9.998376e-01 4.441250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1182 CB_Lyso_130 CG1_Lyso_150 1 3.158843e-03 7.773987e-06 ; 0.367440 3.208872e-01 6.922690e-01 9.740000e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1015 1183 @@ -53743,9 +61073,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CD_Lyso_150 1 4.398391e-03 1.796631e-05 ; 0.399817 2.691961e-01 2.560315e-01 2.523000e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1185 CB_Lyso_130 C_Lyso_150 1 7.971641e-03 5.356535e-05 ; 0.434400 2.965867e-01 4.337065e-01 1.096500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1186 CB_Lyso_130 O_Lyso_150 1 2.763667e-03 6.299724e-06 ; 0.362777 3.031028e-01 4.916443e-01 2.499000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1015 1187 - CB_Lyso_130 N_Lyso_151 1 0.000000e+00 4.803823e-06 ; 0.360412 -4.803823e-06 1.056250e-05 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1188 CB_Lyso_130 CA_Lyso_151 1 1.403040e-02 2.712556e-04 ; 0.518066 1.814268e-01 4.729423e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1189 - CB_Lyso_130 CG2_Lyso_151 1 0.000000e+00 1.585620e-05 ; 0.398122 -1.585620e-05 5.735000e-06 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1192 CB_Lyso_130 CA_Lyso_153 1 1.110972e-02 1.916136e-04 ; 0.508300 1.610350e-01 3.194436e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1015 1203 CB_Lyso_130 CB_Lyso_153 1 5.839830e-03 5.205062e-05 ; 0.455342 1.638002e-01 3.369019e-02 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1015 1204 CB_Lyso_130 C_Lyso_153 1 4.700652e-03 3.551050e-05 ; 0.442962 1.555605e-01 2.875045e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1205 @@ -53758,14 +61086,17 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_130 CZ_Lyso_154 1 1.889698e-03 3.013812e-06 ; 0.341812 2.962160e-01 4.306238e-01 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1213 CB_Lyso_130 NH1_Lyso_154 1 8.100174e-04 7.400830e-07 ; 0.311505 2.216400e-01 1.025343e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1214 CB_Lyso_130 NH2_Lyso_154 1 8.100174e-04 7.400830e-07 ; 0.311505 2.216400e-01 1.025343e-01 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1015 1215 - CB_Lyso_130 C_Lyso_154 1 0.000000e+00 5.975039e-06 ; 0.367025 -5.975039e-06 2.557225e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1015 1216 C_Lyso_130 CG1_Lyso_131 1 0.000000e+00 1.672734e-05 ; 0.399901 -1.672734e-05 9.843583e-01 9.862412e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1021 C_Lyso_130 CG2_Lyso_131 1 0.000000e+00 1.672734e-05 ; 0.399901 -1.672734e-05 9.843583e-01 9.862412e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1022 C_Lyso_130 O_Lyso_131 1 0.000000e+00 4.338872e-06 ; 0.357367 -4.338872e-06 9.997954e-01 9.313993e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1024 C_Lyso_130 N_Lyso_132 1 0.000000e+00 1.192497e-06 ; 0.320901 -1.192497e-06 9.999944e-01 9.828373e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1025 C_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.303423e-06 ; 0.363396 -5.303423e-06 9.999842e-01 8.820486e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1016 1026 C_Lyso_130 CB_Lyso_132 1 0.000000e+00 1.394201e-05 ; 0.393877 -1.394201e-05 3.248408e-01 2.360720e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1027 + C_Lyso_130 CG_Lyso_132 1 0.000000e+00 1.795636e-06 ; 0.332036 -1.795636e-06 0.000000e+00 7.186567e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1028 + C_Lyso_130 OD1_Lyso_132 1 0.000000e+00 7.516052e-07 ; 0.308792 -7.516052e-07 0.000000e+00 6.024141e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1029 + C_Lyso_130 ND2_Lyso_132 1 0.000000e+00 2.467334e-06 ; 0.340946 -2.467334e-06 0.000000e+00 8.775333e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1016 1030 C_Lyso_130 C_Lyso_132 1 3.009710e-03 1.523137e-05 ; 0.414352 1.486792e-01 9.015575e-01 5.158049e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1031 + C_Lyso_130 O_Lyso_132 1 0.000000e+00 5.620420e-07 ; 0.301403 -5.620420e-07 0.000000e+00 4.211843e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1016 1032 C_Lyso_130 N_Lyso_133 1 1.978888e-03 3.801856e-06 ; 0.352584 2.575055e-01 9.978388e-01 7.032242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1033 C_Lyso_130 CA_Lyso_133 1 5.153916e-03 2.742521e-05 ; 0.417832 2.421390e-01 9.996159e-01 9.468572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1016 1034 C_Lyso_130 CB_Lyso_133 1 4.322684e-03 1.802519e-05 ; 0.401194 2.591595e-01 9.854803e-01 6.727585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1035 @@ -53780,8 +61111,6 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- C_Lyso_130 CG1_Lyso_150 1 5.668797e-03 2.635072e-05 ; 0.408523 3.048803e-01 5.087514e-01 6.322500e-06 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1183 C_Lyso_130 CG2_Lyso_150 1 3.322075e-03 8.161916e-06 ; 0.367336 3.380389e-01 9.629660e-01 2.496750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1184 C_Lyso_130 CD_Lyso_150 1 7.172116e-03 4.184185e-05 ; 0.424288 3.073433e-01 5.334445e-01 6.320000e-06 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1016 1185 - C_Lyso_130 CD_Lyso_154 1 0.000000e+00 7.459482e-06 ; 0.373874 -7.459482e-06 4.505350e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1016 1211 - C_Lyso_130 NE_Lyso_154 1 0.000000e+00 2.202631e-06 ; 0.337737 -2.202631e-06 7.083000e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1212 C_Lyso_130 CZ_Lyso_154 1 1.812009e-03 8.349441e-06 ; 0.407927 9.831123e-02 9.554627e-03 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1016 1213 C_Lyso_130 NH1_Lyso_154 1 7.387863e-04 1.094721e-06 ; 0.337648 1.246448e-01 1.585925e-02 5.750000e-08 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1214 C_Lyso_130 NH2_Lyso_154 1 7.387863e-04 1.094721e-06 ; 0.337648 1.246448e-01 1.585925e-02 5.750000e-08 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1016 1215 @@ -53793,29 +61122,28 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 O_Lyso_131 1 0.000000e+00 2.185813e-06 ; 0.337521 -2.185813e-06 1.000000e+00 9.435857e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1024 O_Lyso_130 N_Lyso_132 1 0.000000e+00 2.014417e-06 ; 0.335232 -2.014417e-06 9.979997e-01 7.864001e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1025 O_Lyso_130 CA_Lyso_132 1 0.000000e+00 5.372444e-06 ; 0.363787 -5.372444e-06 9.838863e-01 6.002867e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1026 - O_Lyso_130 CB_Lyso_132 1 0.000000e+00 2.515057e-06 ; 0.341491 -2.515057e-06 6.820075e-04 2.226881e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1027 - O_Lyso_130 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1029 + O_Lyso_130 CB_Lyso_132 1 0.000000e+00 2.284617e-06 ; 0.338767 -2.284617e-06 6.820075e-04 2.226881e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1027 + O_Lyso_130 CG_Lyso_132 1 0.000000e+00 8.331572e-07 ; 0.311454 -8.331572e-07 0.000000e+00 1.255253e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1028 + O_Lyso_130 OD1_Lyso_132 1 0.000000e+00 1.061500e-05 ; 0.385029 -1.061500e-05 0.000000e+00 2.721942e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1029 + O_Lyso_130 ND2_Lyso_132 1 0.000000e+00 2.536771e-06 ; 0.341736 -2.536771e-06 0.000000e+00 1.209199e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1017 1030 O_Lyso_130 C_Lyso_132 1 1.556770e-03 3.722315e-06 ; 0.365677 1.627705e-01 7.039243e-01 3.070840e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1031 O_Lyso_130 O_Lyso_132 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.909936e-01 1.199947e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1032 O_Lyso_130 N_Lyso_133 1 5.937674e-04 3.596346e-07 ; 0.290876 2.450819e-01 9.795395e-01 8.767580e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1033 O_Lyso_130 CA_Lyso_133 1 1.467224e-03 2.374560e-06 ; 0.342648 2.266469e-01 9.970254e-01 1.272401e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1034 O_Lyso_130 CB_Lyso_133 1 1.361193e-03 1.921571e-06 ; 0.334932 2.410589e-01 9.775267e-01 9.453792e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1035 O_Lyso_130 CG_Lyso_133 1 4.393166e-03 2.824793e-05 ; 0.431223 1.708081e-01 4.606508e-01 1.721603e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1036 - O_Lyso_130 CD1_Lyso_133 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.935465e-03 6.787927e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1037 - O_Lyso_130 CD2_Lyso_133 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 6.935465e-03 6.787927e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1038 + O_Lyso_130 CD1_Lyso_133 1 0.000000e+00 2.342203e-06 ; 0.339471 -2.342203e-06 0.000000e+00 1.074764e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1037 + O_Lyso_130 CD2_Lyso_133 1 0.000000e+00 2.342203e-06 ; 0.339471 -2.342203e-06 0.000000e+00 1.074764e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1038 O_Lyso_130 C_Lyso_133 1 2.166837e-03 3.489291e-06 ; 0.342362 3.363995e-01 9.475482e-01 1.463255e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1039 O_Lyso_130 O_Lyso_133 1 4.756443e-03 3.197384e-05 ; 0.434429 1.768927e-01 2.754593e-01 9.157362e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1040 O_Lyso_130 N_Lyso_134 1 4.561140e-04 1.530099e-07 ; 0.263597 3.399127e-01 9.983212e-01 4.310425e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1017 1041 O_Lyso_130 CA_Lyso_134 1 2.160725e-03 3.720774e-06 ; 0.346209 3.136937e-01 9.984068e-01 2.386590e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1017 1042 O_Lyso_130 CB_Lyso_134 1 8.844594e-04 6.424581e-07 ; 0.299820 3.044045e-01 9.975382e-01 2.851215e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1043 - O_Lyso_130 C_Lyso_134 1 0.000000e+00 1.387910e-06 ; 0.324985 -1.387910e-06 1.702750e-05 3.720500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1044 O_Lyso_130 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1045 O_Lyso_130 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1054 O_Lyso_130 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1060 O_Lyso_130 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1071 O_Lyso_130 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1085 - O_Lyso_130 CE1_Lyso_139 1 0.000000e+00 9.052248e-07 ; 0.313615 -9.052248e-07 7.756275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1092 - O_Lyso_130 CE2_Lyso_139 1 0.000000e+00 9.052248e-07 ; 0.313615 -9.052248e-07 7.756275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1093 O_Lyso_130 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1097 O_Lyso_130 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1102 O_Lyso_130 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1105 @@ -53834,11 +61162,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 CG1_Lyso_150 1 2.502165e-03 4.842490e-06 ; 0.353014 3.232237e-01 7.241042e-01 2.500500e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1017 1183 O_Lyso_130 CG2_Lyso_150 1 1.430287e-03 1.516622e-06 ; 0.319332 3.372166e-01 9.478487e-01 2.498250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1184 O_Lyso_130 CD_Lyso_150 1 2.031892e-03 3.159555e-06 ; 0.340372 3.266745e-01 7.738184e-01 2.501250e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1017 1185 - O_Lyso_130 O_Lyso_150 1 0.000000e+00 4.393613e-06 ; 0.357741 -4.393613e-06 6.897750e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1017 1187 + O_Lyso_130 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1187 O_Lyso_130 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1194 O_Lyso_130 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1201 O_Lyso_130 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1206 - O_Lyso_130 CZ_Lyso_154 1 0.000000e+00 1.055226e-06 ; 0.317648 -1.055226e-06 2.367275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1017 1213 O_Lyso_130 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1217 O_Lyso_130 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1224 O_Lyso_130 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1017 1228 @@ -53853,17 +61180,19 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- O_Lyso_130 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1017 1284 N_Lyso_131 CA_Lyso_132 1 0.000000e+00 4.191013e-06 ; 0.356336 -4.191013e-06 9.999843e-01 9.999511e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1026 N_Lyso_131 CB_Lyso_132 1 0.000000e+00 5.385841e-06 ; 0.363863 -5.385841e-06 5.081591e-01 2.221885e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1027 - N_Lyso_131 ND2_Lyso_132 1 0.000000e+00 1.194686e-06 ; 0.320950 -1.194686e-06 5.700125e-04 3.342933e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1018 1030 + N_Lyso_131 CG_Lyso_132 1 0.000000e+00 7.823081e-07 ; 0.309824 -7.823081e-07 0.000000e+00 2.637570e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1018 1028 + N_Lyso_131 OD1_Lyso_132 1 0.000000e+00 3.076901e-07 ; 0.286644 -3.076901e-07 0.000000e+00 2.431977e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1018 1029 + N_Lyso_131 ND2_Lyso_132 1 0.000000e+00 9.810157e-07 ; 0.315723 -9.810157e-07 5.700125e-04 3.342933e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1018 1030 N_Lyso_131 C_Lyso_132 1 1.770968e-03 8.931708e-06 ; 0.414115 8.778638e-02 2.409173e-01 4.448767e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1018 1031 + N_Lyso_131 O_Lyso_132 1 0.000000e+00 2.276871e-07 ; 0.279541 -2.276871e-07 0.000000e+00 1.845160e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1018 1032 N_Lyso_131 N_Lyso_133 1 3.389740e-03 1.140069e-05 ; 0.387074 2.519659e-01 4.821084e-01 3.779837e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1033 N_Lyso_131 CA_Lyso_133 1 1.188693e-02 1.287521e-04 ; 0.470378 2.743626e-01 3.388490e-01 1.726497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1034 N_Lyso_131 CB_Lyso_133 1 3.075397e-03 2.409640e-05 ; 0.445665 9.812740e-02 9.520887e-03 8.455575e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1035 + N_Lyso_131 CG_Lyso_133 1 0.000000e+00 8.352506e-06 ; 0.377414 -8.352506e-06 0.000000e+00 2.820155e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1036 N_Lyso_131 N_Lyso_134 1 1.763546e-03 6.826514e-06 ; 0.396249 1.138976e-01 1.289640e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1041 N_Lyso_131 CA_Lyso_134 1 9.916286e-03 1.118833e-04 ; 0.473590 2.197217e-01 9.881833e-02 5.649750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1018 1042 N_Lyso_131 CB_Lyso_134 1 6.738740e-03 3.996585e-05 ; 0.425453 2.840588e-01 3.408014e-01 4.355825e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1018 1043 - N_Lyso_131 CG1_Lyso_150 1 0.000000e+00 3.939503e-06 ; 0.354503 -3.939503e-06 9.016175e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1183 N_Lyso_131 CG2_Lyso_150 1 3.704410e-03 2.585332e-05 ; 0.437152 1.326972e-01 1.851724e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1018 1184 - N_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.917248e-06 ; 0.361113 -4.917248e-06 1.582300e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1018 1211 N_Lyso_131 NH1_Lyso_154 1 5.390431e-04 6.337876e-07 ; 0.324878 1.146155e-01 1.307579e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1214 N_Lyso_131 NH2_Lyso_154 1 5.390431e-04 6.337876e-07 ; 0.324878 1.146155e-01 1.307579e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1018 1215 CA_Lyso_131 CB_Lyso_132 1 0.000000e+00 5.018400e-05 ; 0.438242 -5.018400e-05 9.999955e-01 9.999990e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1027 @@ -53876,7 +61205,10 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_131 CA_Lyso_133 1 0.000000e+00 2.551531e-05 ; 0.414222 -2.551531e-05 1.000000e+00 3.934362e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1034 CA_Lyso_131 CB_Lyso_133 1 7.754218e-03 1.663576e-04 ; 0.527130 9.035942e-02 4.915658e-01 8.638742e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1035 CA_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.074101e-03 ; 0.565701 -1.074101e-03 5.957662e-03 1.655064e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1036 + CA_Lyso_131 CD1_Lyso_133 1 0.000000e+00 1.426321e-05 ; 0.394625 -1.426321e-05 0.000000e+00 2.436821e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1037 + CA_Lyso_131 CD2_Lyso_133 1 0.000000e+00 1.426321e-05 ; 0.394625 -1.426321e-05 0.000000e+00 2.436821e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1038 CA_Lyso_131 C_Lyso_133 1 9.845973e-03 1.307693e-04 ; 0.486640 1.853325e-01 5.632792e-01 1.591862e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1019 1039 + CA_Lyso_131 O_Lyso_133 1 0.000000e+00 2.236723e-06 ; 0.338169 -2.236723e-06 0.000000e+00 2.295777e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1019 1040 CA_Lyso_131 N_Lyso_134 1 5.439572e-03 2.519171e-05 ; 0.408271 2.936377e-01 9.986032e-01 3.511323e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1041 CA_Lyso_131 CA_Lyso_134 1 7.663933e-03 6.927686e-05 ; 0.456411 2.119606e-01 1.000000e+00 1.692976e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1042 CA_Lyso_131 CB_Lyso_134 1 2.935703e-03 1.011230e-05 ; 0.388618 2.130661e-01 1.000000e+00 1.657344e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1043 @@ -53888,9 +61220,7 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CA_Lyso_131 CD_Lyso_135 1 1.768830e-02 2.934778e-04 ; 0.505027 2.665243e-01 2.432012e-01 1.049707e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1050 CA_Lyso_131 CE_Lyso_135 1 1.295246e-02 1.521298e-04 ; 0.476772 2.756957e-01 3.520105e-01 1.748132e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1051 CA_Lyso_131 NZ_Lyso_135 1 3.934764e-03 1.919681e-05 ; 0.411830 2.016268e-01 8.058667e-02 1.664462e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1019 1052 - CA_Lyso_131 CB_Lyso_150 1 0.000000e+00 1.118141e-04 ; 0.468498 -1.118141e-04 1.424500e-05 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1019 1182 CA_Lyso_131 CG2_Lyso_150 1 1.461866e-02 2.890576e-04 ; 0.520011 1.848292e-01 5.049423e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1019 1184 - CA_Lyso_131 CD_Lyso_154 1 0.000000e+00 3.744837e-05 ; 0.427680 -3.744837e-05 4.522475e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1019 1211 CA_Lyso_131 CZ_Lyso_154 1 4.454909e-03 5.707799e-05 ; 0.483732 8.692588e-02 7.674792e-03 2.500250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1019 1213 CA_Lyso_131 NH1_Lyso_154 1 1.962505e-03 7.658566e-06 ; 0.396786 1.257228e-01 1.619166e-02 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1214 CA_Lyso_131 NH2_Lyso_154 1 1.962505e-03 7.658566e-06 ; 0.396786 1.257228e-01 1.619166e-02 2.501750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1019 1215 @@ -53900,19 +61230,26 @@ OE2_Lyso_128 O2_Lyso_162 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e- CB_Lyso_131 OD1_Lyso_132 1 0.000000e+00 2.408095e-05 ; 0.412230 -2.408095e-05 3.665914e-02 6.337730e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1029 CB_Lyso_131 ND2_Lyso_132 1 1.606527e-03 7.843986e-06 ; 0.411884 8.225826e-02 3.428041e-01 7.040703e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1020 1030 CB_Lyso_131 C_Lyso_132 1 0.000000e+00 5.198401e-05 ; 0.439531 -5.198401e-05 5.789123e-01 7.557733e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1031 - CB_Lyso_131 N_Lyso_133 1 0.000000e+00 7.329447e-06 ; 0.373327 -7.329447e-06 7.793750e-04 1.365976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1033 - CB_Lyso_131 CA_Lyso_133 1 0.000000e+00 6.585360e-05 ; 0.448279 -6.585360e-05 6.686325e-04 2.212132e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1034 + CB_Lyso_131 O_Lyso_132 1 0.000000e+00 4.298672e-06 ; 0.357090 -4.298672e-06 0.000000e+00 3.500616e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1032 + CB_Lyso_131 N_Lyso_133 1 0.000000e+00 6.617946e-06 ; 0.370164 -6.617946e-06 7.793750e-04 1.365976e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1033 + CB_Lyso_131 CA_Lyso_133 1 0.000000e+00 5.816047e-05 ; 0.443662 -5.816047e-05 6.686325e-04 2.212132e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1034 + CB_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.496795e-05 ; 0.413474 -2.496795e-05 0.000000e+00 9.040774e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1035 + CB_Lyso_131 CG_Lyso_133 1 0.000000e+00 6.133050e-05 ; 0.445629 -6.133050e-05 0.000000e+00 1.610250e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1036 + CB_Lyso_131 CD1_Lyso_133 1 0.000000e+00 1.883725e-05 ; 0.403879 -1.883725e-05 0.000000e+00 4.430793e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1037 + CB_Lyso_131 CD2_Lyso_133 1 0.000000e+00 1.883725e-05 ; 0.403879 -1.883725e-05 0.000000e+00 4.430793e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1038 + CB_Lyso_131 C_Lyso_133 1 0.000000e+00 7.640346e-06 ; 0.374622 -7.640346e-06 0.000000e+00 3.139704e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1039 + CB_Lyso_131 O_Lyso_133 1 0.000000e+00 4.703953e-06 ; 0.359781 -4.703953e-06 0.000000e+00 3.888538e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1040 CB_Lyso_131 N_Lyso_134 1 0.000000e+00 1.834095e-06 ; 0.332623 -1.834095e-06 2.552640e-03 6.138235e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1041 CB_Lyso_131 CA_Lyso_134 1 1.597721e-02 4.563074e-04 ; 0.552874 1.398570e-01 4.657237e-01 3.157528e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1042 CB_Lyso_131 CB_Lyso_134 1 8.706205e-03 1.097244e-04 ; 0.482406 1.727010e-01 7.197084e-01 2.593579e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1020 1043 - CB_Lyso_131 C_Lyso_134 1 0.000000e+00 2.365153e-05 ; 0.411612 -2.365153e-05 8.255000e-06 1.675895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1044 - CB_Lyso_131 CA_Lyso_135 1 0.000000e+00 8.148927e-05 ; 0.456308 -8.148927e-05 3.124900e-04 1.532640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1047 + CB_Lyso_131 C_Lyso_134 1 0.000000e+00 1.335328e-05 ; 0.392463 -1.335328e-05 8.255000e-06 1.675895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1020 1044 + CB_Lyso_131 O_Lyso_134 1 0.000000e+00 4.509401e-06 ; 0.358517 -4.509401e-06 0.000000e+00 2.524072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1020 1045 + CB_Lyso_131 CA_Lyso_135 1 0.000000e+00 6.617431e-05 ; 0.448460 -6.617431e-05 3.124900e-04 1.532640e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1020 1047 CB_Lyso_131 CB_Lyso_135 1 8.001997e-03 1.905017e-04 ; 0.536352 8.403069e-02 7.765967e-03 1.541535e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1048 CB_Lyso_131 CG_Lyso_135 1 1.736434e-02 3.221562e-04 ; 0.514519 2.339860e-01 2.006676e-01 2.223630e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1049 CB_Lyso_131 CD_Lyso_135 1 1.258264e-02 1.868087e-04 ; 0.495759 2.118784e-01 2.052712e-01 3.480697e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1050 CB_Lyso_131 CE_Lyso_135 1 7.225137e-03 5.907467e-05 ; 0.448841 2.209179e-01 3.933000e-01 5.604272e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1051 CB_Lyso_131 NZ_Lyso_135 1 3.050765e-03 1.221099e-05 ; 0.398465 1.905490e-01 1.850475e-01 4.730100e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1020 1052 - CB_Lyso_131 CD_Lyso_154 1 0.000000e+00 4.243855e-05 ; 0.432162 -4.243855e-05 1.620650e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1020 1211 CB_Lyso_131 NH1_Lyso_154 1 2.547584e-03 1.265223e-05 ; 0.413054 1.282419e-01 1.699588e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1214 CB_Lyso_131 NH2_Lyso_154 1 2.547584e-03 1.265223e-05 ; 0.413054 1.282419e-01 1.699588e-02 2.497250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1020 1215 CG1_Lyso_131 O_Lyso_131 1 0.000000e+00 3.192916e-06 ; 0.348350 -3.192916e-06 9.932445e-01 9.249837e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1024 @@ -53922,16 +61259,25 @@ CG1_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.466672e-05 ; 0.413056 -2.466672e- CG1_Lyso_131 CG_Lyso_132 1 1.505755e-03 7.254508e-06 ; 0.410969 7.813407e-02 2.058614e-01 4.577314e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1028 CG1_Lyso_131 OD1_Lyso_132 1 0.000000e+00 8.748174e-06 ; 0.378873 -8.748174e-06 2.288532e-02 3.319272e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1029 CG1_Lyso_131 ND2_Lyso_132 1 5.292602e-04 8.946172e-07 ; 0.345140 7.827826e-02 1.344181e-01 2.980496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1021 1030 -CG1_Lyso_131 C_Lyso_132 1 0.000000e+00 6.570390e-06 ; 0.369941 -6.570390e-06 1.804000e-04 3.326558e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1031 +CG1_Lyso_131 C_Lyso_132 1 0.000000e+00 4.408101e-06 ; 0.357839 -4.408101e-06 0.000000e+00 1.824685e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1031 +CG1_Lyso_131 O_Lyso_132 1 0.000000e+00 2.528242e-06 ; 0.341640 -2.528242e-06 0.000000e+00 1.152788e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1032 +CG1_Lyso_131 N_Lyso_133 1 0.000000e+00 2.440325e-06 ; 0.340633 -2.440325e-06 0.000000e+00 4.298919e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1033 +CG1_Lyso_131 CA_Lyso_133 1 0.000000e+00 1.980589e-05 ; 0.405570 -1.980589e-05 0.000000e+00 8.216777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1034 +CG1_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.207445e-05 ; 0.389185 -1.207445e-05 0.000000e+00 4.273782e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1035 +CG1_Lyso_131 CG_Lyso_133 1 0.000000e+00 2.672006e-05 ; 0.415818 -2.672006e-05 0.000000e+00 7.860786e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1036 +CG1_Lyso_131 CD1_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1037 +CG1_Lyso_131 CD2_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1038 +CG1_Lyso_131 C_Lyso_133 1 0.000000e+00 2.979208e-06 ; 0.346345 -2.979208e-06 0.000000e+00 1.641870e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1039 +CG1_Lyso_131 O_Lyso_133 1 0.000000e+00 4.725883e-06 ; 0.359921 -4.725883e-06 0.000000e+00 3.035662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1040 +CG1_Lyso_131 N_Lyso_134 1 0.000000e+00 1.586456e-06 ; 0.328626 -1.586456e-06 0.000000e+00 8.587332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1041 CG1_Lyso_131 CA_Lyso_134 1 0.000000e+00 1.821608e-05 ; 0.402752 -1.821608e-05 2.639857e-03 2.473250e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1042 CG1_Lyso_131 CB_Lyso_134 1 0.000000e+00 8.504291e-05 ; 0.457934 -8.504291e-05 4.787281e-02 1.530258e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1021 1043 -CG1_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.494116e-05 ; 0.413437 -2.494116e-05 1.034197e-03 1.229000e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1021 1047 +CG1_Lyso_131 O_Lyso_134 1 0.000000e+00 1.509087e-06 ; 0.327260 -1.509087e-06 0.000000e+00 1.473177e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1021 1045 CG1_Lyso_131 CB_Lyso_135 1 3.928697e-03 4.593077e-05 ; 0.476405 8.401044e-02 7.256085e-03 1.094475e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1048 CG1_Lyso_131 CG_Lyso_135 1 2.652505e-03 1.274037e-05 ; 0.410760 1.380607e-01 2.740371e-02 1.923267e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1049 CG1_Lyso_131 CD_Lyso_135 1 1.470445e-03 4.060514e-06 ; 0.374561 1.331241e-01 3.512501e-02 2.710830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1050 CG1_Lyso_131 CE_Lyso_135 1 9.852040e-04 1.508761e-06 ; 0.339507 1.608318e-01 9.252741e-02 4.189900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1021 1051 CG1_Lyso_131 NZ_Lyso_135 1 1.445473e-03 2.558304e-06 ; 0.347795 2.041775e-01 2.403608e-01 4.726697e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1021 1052 -CG1_Lyso_131 NE_Lyso_154 1 0.000000e+00 3.179030e-06 ; 0.348223 -3.179030e-06 5.091825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1212 CG1_Lyso_131 CZ_Lyso_154 1 2.489109e-03 8.917077e-06 ; 0.391168 1.737023e-01 4.076190e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1021 1213 CG1_Lyso_131 NH1_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1214 CG1_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1021 1215 @@ -53942,16 +61288,25 @@ CG2_Lyso_131 CB_Lyso_132 1 0.000000e+00 2.466672e-05 ; 0.413056 -2.466672e- CG2_Lyso_131 CG_Lyso_132 1 1.505755e-03 7.254508e-06 ; 0.410969 7.813407e-02 2.058614e-01 4.577314e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1028 CG2_Lyso_131 OD1_Lyso_132 1 0.000000e+00 8.748174e-06 ; 0.378873 -8.748174e-06 2.288532e-02 3.319272e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1029 CG2_Lyso_131 ND2_Lyso_132 1 5.292602e-04 8.946172e-07 ; 0.345140 7.827826e-02 1.344181e-01 2.980496e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1022 1030 -CG2_Lyso_131 C_Lyso_132 1 0.000000e+00 6.570390e-06 ; 0.369941 -6.570390e-06 1.804000e-04 3.326558e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1031 +CG2_Lyso_131 C_Lyso_132 1 0.000000e+00 4.408101e-06 ; 0.357839 -4.408101e-06 0.000000e+00 1.824685e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1031 +CG2_Lyso_131 O_Lyso_132 1 0.000000e+00 2.528242e-06 ; 0.341640 -2.528242e-06 0.000000e+00 1.152788e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1032 +CG2_Lyso_131 N_Lyso_133 1 0.000000e+00 2.440325e-06 ; 0.340633 -2.440325e-06 0.000000e+00 4.298919e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1033 +CG2_Lyso_131 CA_Lyso_133 1 0.000000e+00 1.980589e-05 ; 0.405570 -1.980589e-05 0.000000e+00 8.216777e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1034 +CG2_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.207445e-05 ; 0.389185 -1.207445e-05 0.000000e+00 4.273782e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1035 +CG2_Lyso_131 CG_Lyso_133 1 0.000000e+00 2.672006e-05 ; 0.415818 -2.672006e-05 0.000000e+00 7.860786e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1036 +CG2_Lyso_131 CD1_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1037 +CG2_Lyso_131 CD2_Lyso_133 1 0.000000e+00 9.594300e-06 ; 0.381799 -9.594300e-06 0.000000e+00 2.808510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1038 +CG2_Lyso_131 C_Lyso_133 1 0.000000e+00 2.979208e-06 ; 0.346345 -2.979208e-06 0.000000e+00 1.641870e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1039 +CG2_Lyso_131 O_Lyso_133 1 0.000000e+00 4.725883e-06 ; 0.359921 -4.725883e-06 0.000000e+00 3.035662e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1040 +CG2_Lyso_131 N_Lyso_134 1 0.000000e+00 1.586456e-06 ; 0.328626 -1.586456e-06 0.000000e+00 8.587332e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1041 CG2_Lyso_131 CA_Lyso_134 1 0.000000e+00 1.821608e-05 ; 0.402752 -1.821608e-05 2.639857e-03 2.473250e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1042 CG2_Lyso_131 CB_Lyso_134 1 0.000000e+00 8.504291e-05 ; 0.457934 -8.504291e-05 4.787281e-02 1.530258e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1022 1043 -CG2_Lyso_131 CA_Lyso_135 1 0.000000e+00 2.494116e-05 ; 0.413437 -2.494116e-05 1.034197e-03 1.229000e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1022 1047 +CG2_Lyso_131 O_Lyso_134 1 0.000000e+00 1.509087e-06 ; 0.327260 -1.509087e-06 0.000000e+00 1.473177e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1022 1045 CG2_Lyso_131 CB_Lyso_135 1 3.928697e-03 4.593077e-05 ; 0.476405 8.401044e-02 7.256085e-03 1.094475e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1048 CG2_Lyso_131 CG_Lyso_135 1 2.652505e-03 1.274037e-05 ; 0.410760 1.380607e-01 2.740371e-02 1.923267e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1049 CG2_Lyso_131 CD_Lyso_135 1 1.470445e-03 4.060514e-06 ; 0.374561 1.331241e-01 3.512501e-02 2.710830e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1050 CG2_Lyso_131 CE_Lyso_135 1 9.852040e-04 1.508761e-06 ; 0.339507 1.608318e-01 9.252741e-02 4.189900e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1022 1051 CG2_Lyso_131 NZ_Lyso_135 1 1.445473e-03 2.558304e-06 ; 0.347795 2.041775e-01 2.403608e-01 4.726697e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1022 1052 -CG2_Lyso_131 NE_Lyso_154 1 0.000000e+00 3.179030e-06 ; 0.348223 -3.179030e-06 5.091825e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1212 CG2_Lyso_131 CZ_Lyso_154 1 2.489109e-03 8.917077e-06 ; 0.391168 1.737023e-01 4.076190e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1022 1213 CG2_Lyso_131 NH1_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1214 CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e-01 2.406274e-02 6.748500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1022 1215 @@ -53962,8 +61317,11 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- C_Lyso_131 N_Lyso_133 1 0.000000e+00 9.681160e-07 ; 0.315375 -9.681160e-07 9.999903e-01 9.398505e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1023 1033 C_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.554427e-06 ; 0.358814 -4.554427e-06 1.000000e+00 7.396171e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1034 C_Lyso_131 CB_Lyso_133 1 0.000000e+00 1.307420e-05 ; 0.391773 -1.307420e-05 3.012489e-01 1.406594e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1023 1035 - C_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.780676e-05 ; 0.401990 -1.780676e-05 8.086500e-05 2.152685e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1036 + C_Lyso_131 CG_Lyso_133 1 0.000000e+00 1.206088e-05 ; 0.389148 -1.206088e-05 8.086500e-05 2.152685e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1036 + C_Lyso_131 CD1_Lyso_133 1 0.000000e+00 3.120013e-06 ; 0.347680 -3.120013e-06 0.000000e+00 2.509731e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1037 + C_Lyso_131 CD2_Lyso_133 1 0.000000e+00 3.120013e-06 ; 0.347680 -3.120013e-06 0.000000e+00 2.509731e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1038 C_Lyso_131 C_Lyso_133 1 3.600544e-03 1.783307e-05 ; 0.412867 1.817398e-01 8.944916e-01 2.708828e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1023 1039 + C_Lyso_131 O_Lyso_133 1 0.000000e+00 4.572338e-07 ; 0.296264 -4.572338e-07 0.000000e+00 2.045498e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1023 1040 C_Lyso_131 N_Lyso_134 1 1.748011e-03 2.849926e-06 ; 0.343069 2.680371e-01 9.999346e-01 5.754307e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1023 1041 C_Lyso_131 CA_Lyso_134 1 4.185693e-03 1.851422e-05 ; 0.405157 2.365753e-01 1.000000e+00 1.054258e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1023 1042 C_Lyso_131 CB_Lyso_134 1 2.912470e-03 8.756246e-06 ; 0.379906 2.421837e-01 9.987954e-01 9.452657e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1023 1043 @@ -53984,7 +61342,10 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- O_Lyso_131 O_Lyso_132 1 0.000000e+00 3.033641e-06 ; 0.346868 -3.033641e-06 1.000000e+00 8.747942e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1032 O_Lyso_131 N_Lyso_133 1 0.000000e+00 1.935428e-06 ; 0.334117 -1.935428e-06 9.962919e-01 5.990690e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1024 1033 O_Lyso_131 CA_Lyso_133 1 0.000000e+00 4.915584e-06 ; 0.361103 -4.915584e-06 9.809623e-01 4.470295e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1024 1034 - O_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.379317e-06 ; 0.339916 -2.379317e-06 6.434375e-04 1.497840e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1035 + O_Lyso_131 CB_Lyso_133 1 0.000000e+00 2.130941e-06 ; 0.336807 -2.130941e-06 6.434375e-04 1.497840e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1035 + O_Lyso_131 CG_Lyso_133 1 0.000000e+00 7.101598e-06 ; 0.372346 -7.101598e-06 0.000000e+00 2.352931e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1024 1036 + O_Lyso_131 CD1_Lyso_133 1 0.000000e+00 2.778748e-06 ; 0.344340 -2.778748e-06 0.000000e+00 1.030210e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1024 1037 + O_Lyso_131 CD2_Lyso_133 1 0.000000e+00 2.778748e-06 ; 0.344340 -2.778748e-06 0.000000e+00 1.030210e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1024 1038 O_Lyso_131 C_Lyso_133 1 1.733181e-03 3.988331e-06 ; 0.363349 1.882941e-01 7.598932e-01 2.028542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1024 1039 O_Lyso_131 O_Lyso_133 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 1.877820e-01 6.526840e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1040 O_Lyso_131 N_Lyso_134 1 4.940056e-04 2.529394e-07 ; 0.282844 2.412055e-01 9.921305e-01 9.568002e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1024 1041 @@ -53999,8 +61360,7 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- O_Lyso_131 CD_Lyso_135 1 1.814909e-03 2.639956e-06 ; 0.336607 3.119271e-01 5.826341e-01 5.328350e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1050 O_Lyso_131 CE_Lyso_135 1 1.148346e-03 1.110413e-06 ; 0.314462 2.968940e-01 4.362790e-01 7.032250e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1024 1051 O_Lyso_131 NZ_Lyso_135 1 2.445647e-04 6.863601e-08 ; 0.255874 2.178590e-01 9.533910e-02 7.743675e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1024 1052 - O_Lyso_131 C_Lyso_135 1 0.000000e+00 1.217444e-06 ; 0.321455 -1.217444e-06 6.559500e-05 3.055000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1024 1053 - O_Lyso_131 O_Lyso_135 1 0.000000e+00 5.032471e-06 ; 0.361811 -5.032471e-06 1.712500e-05 3.626100e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1024 1054 + O_Lyso_131 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1054 O_Lyso_131 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1060 O_Lyso_131 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1071 O_Lyso_131 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1024 1085 @@ -54039,11 +61399,13 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- N_Lyso_132 CA_Lyso_133 1 0.000000e+00 4.084425e-06 ; 0.355572 -4.084425e-06 1.000000e+00 9.999144e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1034 N_Lyso_132 CB_Lyso_133 1 0.000000e+00 5.601429e-06 ; 0.365055 -5.601429e-06 4.367312e-01 1.758786e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1035 N_Lyso_132 CG_Lyso_133 1 0.000000e+00 6.412621e-05 ; 0.447287 -6.412621e-05 3.453064e-02 1.711874e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1036 + N_Lyso_132 CD1_Lyso_133 1 0.000000e+00 1.546177e-06 ; 0.327923 -1.546177e-06 0.000000e+00 2.423588e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1037 + N_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.546177e-06 ; 0.327923 -1.546177e-06 0.000000e+00 2.423588e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1038 N_Lyso_132 C_Lyso_133 1 1.952347e-03 9.847745e-06 ; 0.414124 9.676478e-02 2.692942e-01 4.183757e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1025 1039 + N_Lyso_132 O_Lyso_133 1 0.000000e+00 2.188574e-07 ; 0.278621 -2.188574e-07 0.000000e+00 1.585529e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1025 1040 N_Lyso_132 N_Lyso_134 1 3.138430e-03 9.802644e-06 ; 0.382330 2.512012e-01 7.327703e-01 5.830242e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1025 1041 N_Lyso_132 CA_Lyso_134 1 1.037564e-02 1.060612e-04 ; 0.465862 2.537541e-01 6.248791e-01 4.733472e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1042 N_Lyso_132 CB_Lyso_134 1 3.488980e-03 2.408190e-05 ; 0.436347 1.263707e-01 3.367022e-02 2.959170e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1025 1043 - N_Lyso_132 C_Lyso_134 1 0.000000e+00 2.385732e-06 ; 0.339992 -2.385732e-06 3.200750e-05 5.237750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1025 1044 N_Lyso_132 CA_Lyso_135 1 6.325028e-03 7.267303e-05 ; 0.475027 1.376232e-01 2.035835e-02 8.460000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1025 1047 N_Lyso_132 CB_Lyso_135 1 6.166697e-03 4.317585e-05 ; 0.437386 2.201934e-01 9.971945e-02 8.910500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1048 N_Lyso_132 CG_Lyso_135 1 6.461923e-03 4.089760e-05 ; 0.430087 2.552500e-01 1.957701e-01 1.807675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1025 1049 @@ -54060,6 +61422,7 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- CA_Lyso_132 CA_Lyso_134 1 0.000000e+00 2.165234e-05 ; 0.408594 -2.165234e-05 1.000000e+00 5.113669e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1026 1042 CA_Lyso_132 CB_Lyso_134 1 6.672547e-03 1.183695e-04 ; 0.510691 9.403372e-02 7.026834e-01 1.150595e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1026 1043 CA_Lyso_132 C_Lyso_134 1 9.063886e-03 1.163598e-04 ; 0.483892 1.765085e-01 6.750211e-01 2.260687e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1026 1044 + CA_Lyso_132 O_Lyso_134 1 0.000000e+00 2.714730e-06 ; 0.343672 -2.714730e-06 0.000000e+00 3.438324e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1026 1045 CA_Lyso_132 N_Lyso_135 1 5.863443e-03 2.748598e-05 ; 0.409097 3.127045e-01 9.957450e-01 2.425970e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1026 1046 CA_Lyso_132 CA_Lyso_135 1 1.084992e-02 1.169907e-04 ; 0.470025 2.515603e-01 9.987374e-01 7.891672e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1026 1047 CA_Lyso_132 CB_Lyso_135 1 5.248301e-03 2.628601e-05 ; 0.413635 2.619707e-01 9.974861e-01 6.450967e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1026 1048 @@ -54069,33 +61432,50 @@ CG2_Lyso_131 NH2_Lyso_154 1 9.095713e-04 1.413634e-06 ; 0.340343 1.463108e- CA_Lyso_132 NZ_Lyso_135 1 3.843578e-03 1.798784e-05 ; 0.408985 2.053204e-01 2.393030e-01 4.603530e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1026 1052 CA_Lyso_132 C_Lyso_135 1 1.256824e-02 1.707230e-04 ; 0.488468 2.313112e-01 1.235067e-01 5.087100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1026 1053 CA_Lyso_132 O_Lyso_135 1 3.159091e-03 2.595287e-05 ; 0.449197 9.613443e-02 9.162675e-03 9.795575e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1026 1054 - CA_Lyso_132 OG_Lyso_136 1 0.000000e+00 6.584199e-06 ; 0.370006 -6.584199e-06 5.474175e-04 1.023160e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1026 1058 CB_Lyso_132 CA_Lyso_133 1 0.000000e+00 3.088651e-05 ; 0.420869 -3.088651e-05 9.999597e-01 9.999997e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1034 CB_Lyso_132 CB_Lyso_133 1 0.000000e+00 2.018849e-05 ; 0.406218 -2.018849e-05 8.792729e-01 5.080444e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1035 CB_Lyso_132 CG_Lyso_133 1 0.000000e+00 4.624247e-05 ; 0.435265 -4.624247e-05 9.361911e-01 2.623202e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1036 CB_Lyso_132 CD1_Lyso_133 1 0.000000e+00 1.033249e-05 ; 0.384164 -1.033249e-05 2.081157e-03 2.769758e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1037 CB_Lyso_132 CD2_Lyso_133 1 0.000000e+00 1.033249e-05 ; 0.384164 -1.033249e-05 2.081157e-03 2.769758e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1038 CB_Lyso_132 C_Lyso_133 1 0.000000e+00 1.263826e-04 ; 0.473304 -1.263826e-04 9.316942e-03 6.192185e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1027 1039 - CB_Lyso_132 N_Lyso_135 1 0.000000e+00 7.325099e-06 ; 0.373308 -7.325099e-06 4.432500e-06 2.931570e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1046 + CB_Lyso_132 O_Lyso_133 1 0.000000e+00 1.923859e-06 ; 0.333950 -1.923859e-06 0.000000e+00 2.334826e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1040 + CB_Lyso_132 N_Lyso_134 1 0.000000e+00 3.330857e-06 ; 0.349580 -3.330857e-06 0.000000e+00 1.137091e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1041 + CB_Lyso_132 CA_Lyso_134 1 0.000000e+00 2.767670e-05 ; 0.417039 -2.767670e-05 0.000000e+00 1.653563e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1042 + CB_Lyso_132 CB_Lyso_134 1 0.000000e+00 9.499664e-06 ; 0.381483 -9.499664e-06 0.000000e+00 7.566191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1027 1043 + CB_Lyso_132 C_Lyso_134 1 0.000000e+00 3.671291e-06 ; 0.352426 -3.671291e-06 0.000000e+00 2.708674e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1027 1044 + CB_Lyso_132 O_Lyso_134 1 0.000000e+00 3.693435e-06 ; 0.352603 -3.693435e-06 0.000000e+00 3.748654e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1045 + CB_Lyso_132 N_Lyso_135 1 0.000000e+00 4.075172e-06 ; 0.355505 -4.075172e-06 4.432500e-06 2.931570e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1027 1046 CB_Lyso_132 CA_Lyso_135 1 6.699232e-03 1.520554e-04 ; 0.532104 7.378843e-02 5.113443e-02 1.236134e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1047 CB_Lyso_132 CB_Lyso_135 1 9.146561e-03 1.160273e-04 ; 0.482929 1.802584e-01 2.650507e-01 8.258747e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1048 CB_Lyso_132 CG_Lyso_135 1 7.236997e-03 7.667537e-05 ; 0.468651 1.707658e-01 2.141861e-01 8.011357e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1049 CB_Lyso_132 CD_Lyso_135 1 6.305060e-03 5.223649e-05 ; 0.449829 1.902587e-01 2.554589e-01 6.566512e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1050 CB_Lyso_132 CE_Lyso_135 1 3.983313e-03 2.358018e-05 ; 0.425321 1.682216e-01 2.034475e-01 7.991515e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1051 CB_Lyso_132 NZ_Lyso_135 1 2.841177e-03 1.524902e-05 ; 0.418431 1.323411e-01 6.819199e-02 5.342720e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1027 1052 + CB_Lyso_132 O_Lyso_135 1 0.000000e+00 2.019068e-06 ; 0.335297 -2.019068e-06 0.000000e+00 1.456932e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1027 1054 + CB_Lyso_132 CA_Lyso_136 1 0.000000e+00 3.391280e-05 ; 0.424161 -3.391280e-05 0.000000e+00 2.218760e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1027 1056 + CB_Lyso_132 CB_Lyso_136 1 0.000000e+00 1.670238e-05 ; 0.399851 -1.670238e-05 0.000000e+00 2.461277e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1027 1057 + CB_Lyso_132 OG_Lyso_136 1 0.000000e+00 2.870165e-06 ; 0.345270 -2.870165e-06 0.000000e+00 1.766405e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1027 1058 CG_Lyso_132 O_Lyso_132 1 0.000000e+00 1.044867e-06 ; 0.317386 -1.044867e-06 9.064160e-01 7.014599e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1032 CG_Lyso_132 N_Lyso_133 1 0.000000e+00 5.840562e-06 ; 0.366329 -5.840562e-06 7.861830e-01 8.222729e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1028 1033 CG_Lyso_132 CA_Lyso_133 1 0.000000e+00 2.500699e-05 ; 0.413528 -2.500699e-05 5.965017e-01 4.649316e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1034 CG_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.919916e-05 ; 0.437519 -4.919916e-05 1.135277e-02 6.553781e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1035 CG_Lyso_132 CG_Lyso_133 1 0.000000e+00 5.685061e-05 ; 0.442821 -5.685061e-05 1.654251e-01 4.912138e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1036 - CG_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.440843e-06 ; 0.350527 -3.440843e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1037 - CG_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.440843e-06 ; 0.350527 -3.440843e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1038 + CG_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.537488e-06 ; 0.341744 -2.537488e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1037 + CG_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.537488e-06 ; 0.341744 -2.537488e-06 4.125975e-04 9.675620e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1038 + CG_Lyso_132 C_Lyso_133 1 0.000000e+00 2.141193e-06 ; 0.336942 -2.141193e-06 0.000000e+00 1.582255e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1028 1039 + CG_Lyso_132 O_Lyso_133 1 0.000000e+00 7.758455e-07 ; 0.309610 -7.758455e-07 0.000000e+00 1.082438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1040 + CG_Lyso_132 N_Lyso_134 1 0.000000e+00 9.225981e-07 ; 0.314112 -9.225981e-07 0.000000e+00 2.874887e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1028 1041 + CG_Lyso_132 CA_Lyso_134 1 0.000000e+00 8.916705e-06 ; 0.379475 -8.916705e-06 0.000000e+00 5.501699e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1042 + CG_Lyso_132 CB_Lyso_134 1 0.000000e+00 3.471514e-06 ; 0.350787 -3.471514e-06 0.000000e+00 3.507070e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1028 1043 + CG_Lyso_132 C_Lyso_134 1 0.000000e+00 3.086508e-06 ; 0.347367 -3.086508e-06 0.000000e+00 4.922197e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1028 1044 + CG_Lyso_132 O_Lyso_134 1 0.000000e+00 5.177446e-07 ; 0.299348 -5.177446e-07 0.000000e+00 1.101343e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1028 1045 CG_Lyso_132 CA_Lyso_135 1 0.000000e+00 1.345228e-05 ; 0.392705 -1.345228e-05 2.707012e-03 3.308727e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1028 1047 CG_Lyso_132 CB_Lyso_135 1 4.434498e-03 3.319822e-05 ; 0.442295 1.480860e-01 6.306833e-02 3.649727e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1048 CG_Lyso_132 CG_Lyso_135 1 4.475331e-03 3.039008e-05 ; 0.435162 1.647625e-01 9.249826e-02 3.883450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1049 CG_Lyso_132 CD_Lyso_135 1 3.953436e-03 1.911010e-05 ; 0.411195 2.044686e-01 2.123995e-01 4.153512e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1050 CG_Lyso_132 CE_Lyso_135 1 1.993999e-03 5.338468e-06 ; 0.372634 1.861973e-01 1.729640e-01 4.807397e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1051 CG_Lyso_132 NZ_Lyso_135 1 8.814988e-04 1.217512e-06 ; 0.333715 1.595550e-01 8.072964e-02 3.746595e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1028 1052 + CG_Lyso_132 CB_Lyso_136 1 0.000000e+00 6.558783e-06 ; 0.369887 -6.558783e-06 0.000000e+00 1.817537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1028 1057 OD1_Lyso_132 OD1_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1029 OD1_Lyso_132 C_Lyso_132 1 0.000000e+00 7.335567e-07 ; 0.308167 -7.335567e-07 9.384652e-01 6.835581e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1031 OD1_Lyso_132 O_Lyso_132 1 0.000000e+00 1.843715e-06 ; 0.332768 -1.843715e-06 9.897334e-01 5.475563e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1032 @@ -54105,15 +61485,21 @@ OD1_Lyso_132 CB_Lyso_133 1 0.000000e+00 1.460303e-05 ; 0.395400 -1.460303e- OD1_Lyso_132 CG_Lyso_133 1 1.107374e-03 3.688871e-06 ; 0.386456 8.310652e-02 1.782594e-01 3.601916e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1036 OD1_Lyso_132 CD1_Lyso_133 1 7.179643e-04 1.453249e-06 ; 0.355664 8.867591e-02 6.964230e-02 1.264186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1037 OD1_Lyso_132 CD2_Lyso_133 1 7.179643e-04 1.453249e-06 ; 0.355664 8.867591e-02 6.964230e-02 1.264186e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1038 -OD1_Lyso_132 O_Lyso_133 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1040 -OD1_Lyso_132 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1045 -OD1_Lyso_132 CA_Lyso_135 1 0.000000e+00 4.598018e-06 ; 0.359099 -4.598018e-06 1.362940e-03 2.745182e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1047 +OD1_Lyso_132 C_Lyso_133 1 0.000000e+00 7.390878e-07 ; 0.308360 -7.390878e-07 0.000000e+00 8.907049e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1039 +OD1_Lyso_132 O_Lyso_133 1 0.000000e+00 1.085379e-05 ; 0.385743 -1.085379e-05 0.000000e+00 1.984656e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1040 +OD1_Lyso_132 N_Lyso_134 1 0.000000e+00 5.135266e-07 ; 0.299144 -5.135266e-07 0.000000e+00 2.606490e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1029 1041 +OD1_Lyso_132 CA_Lyso_134 1 0.000000e+00 3.975163e-06 ; 0.354769 -3.975163e-06 0.000000e+00 4.653389e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1042 +OD1_Lyso_132 CB_Lyso_134 1 0.000000e+00 3.368682e-06 ; 0.349909 -3.368682e-06 0.000000e+00 3.249963e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1029 1043 +OD1_Lyso_132 C_Lyso_134 1 0.000000e+00 9.890966e-07 ; 0.315939 -9.890966e-07 0.000000e+00 5.197432e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1029 1044 +OD1_Lyso_132 O_Lyso_134 1 0.000000e+00 8.802881e-06 ; 0.379069 -8.802881e-06 0.000000e+00 2.412672e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1045 +OD1_Lyso_132 CA_Lyso_135 1 0.000000e+00 4.562711e-06 ; 0.358868 -4.562711e-06 1.362940e-03 2.745182e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1029 1047 OD1_Lyso_132 CB_Lyso_135 1 1.235922e-03 2.844182e-06 ; 0.363352 1.342655e-01 3.642281e-02 2.749920e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1048 OD1_Lyso_132 CG_Lyso_135 1 1.549141e-03 3.949248e-06 ; 0.369604 1.519174e-01 6.420682e-02 3.451527e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1049 OD1_Lyso_132 CD_Lyso_135 1 9.279949e-04 1.059167e-06 ; 0.323273 2.032669e-01 1.841455e-01 3.685237e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1050 OD1_Lyso_132 CE_Lyso_135 1 4.565829e-04 2.874317e-07 ; 0.292754 1.813195e-01 1.473932e-01 4.499820e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1051 OD1_Lyso_132 NZ_Lyso_135 1 1.237668e-04 2.109966e-08 ; 0.235475 1.814984e-01 9.898927e-02 3.011695e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1029 1052 OD1_Lyso_132 O_Lyso_135 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 6.418670e-03 1.795662e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1029 1054 +OD1_Lyso_132 CB_Lyso_136 1 0.000000e+00 2.030910e-06 ; 0.335460 -2.030910e-06 0.000000e+00 1.514022e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1029 1057 OD1_Lyso_132 O_Lyso_136 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1060 OD1_Lyso_132 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1071 OD1_Lyso_132 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1029 1085 @@ -54151,16 +61537,27 @@ ND2_Lyso_132 C_Lyso_132 1 0.000000e+00 4.888941e-06 ; 0.360940 -4.888941e- ND2_Lyso_132 O_Lyso_132 1 0.000000e+00 2.837213e-06 ; 0.344938 -2.837213e-06 5.631235e-01 2.550382e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1032 ND2_Lyso_132 N_Lyso_133 1 0.000000e+00 2.711977e-05 ; 0.416333 -2.711977e-05 1.849742e-01 3.982249e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1033 ND2_Lyso_132 CA_Lyso_133 1 0.000000e+00 6.641713e-05 ; 0.448597 -6.641713e-05 1.310927e-01 2.964084e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1034 -ND2_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.925204e-06 ; 0.361162 -4.925204e-06 1.406390e-03 5.116646e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1035 +ND2_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.901756e-06 ; 0.361018 -4.901756e-06 1.406390e-03 5.116646e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1035 ND2_Lyso_132 CG_Lyso_133 1 0.000000e+00 1.148161e-04 ; 0.469534 -1.148161e-04 2.791764e-02 4.112436e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1036 -ND2_Lyso_132 CD1_Lyso_133 1 0.000000e+00 8.170607e-06 ; 0.376722 -8.170607e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1037 -ND2_Lyso_132 CD2_Lyso_133 1 0.000000e+00 8.170607e-06 ; 0.376722 -8.170607e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1038 +ND2_Lyso_132 CD1_Lyso_133 1 0.000000e+00 4.305967e-06 ; 0.357141 -4.305967e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1037 +ND2_Lyso_132 CD2_Lyso_133 1 0.000000e+00 4.305967e-06 ; 0.357141 -4.305967e-06 6.825000e-06 1.150551e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1038 +ND2_Lyso_132 C_Lyso_133 1 0.000000e+00 2.586809e-06 ; 0.342292 -2.586809e-06 0.000000e+00 1.120285e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1030 1039 +ND2_Lyso_132 O_Lyso_133 1 0.000000e+00 2.321583e-06 ; 0.339220 -2.321583e-06 0.000000e+00 9.654511e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1040 +ND2_Lyso_132 N_Lyso_134 1 0.000000e+00 1.298930e-06 ; 0.323196 -1.298930e-06 0.000000e+00 3.376781e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1041 +ND2_Lyso_132 CA_Lyso_134 1 0.000000e+00 1.229067e-05 ; 0.389761 -1.229067e-05 0.000000e+00 7.377698e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1042 +ND2_Lyso_132 CB_Lyso_134 1 0.000000e+00 1.013236e-05 ; 0.383539 -1.013236e-05 0.000000e+00 4.777039e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1030 1043 +ND2_Lyso_132 C_Lyso_134 1 0.000000e+00 1.574976e-06 ; 0.328427 -1.574976e-06 0.000000e+00 9.203405e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1030 1044 +ND2_Lyso_132 O_Lyso_134 1 0.000000e+00 1.965236e-06 ; 0.334542 -1.965236e-06 0.000000e+00 1.327581e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1030 1045 +ND2_Lyso_132 N_Lyso_135 1 0.000000e+00 1.510454e-06 ; 0.327285 -1.510454e-06 0.000000e+00 1.459807e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1030 1046 ND2_Lyso_132 CA_Lyso_135 1 0.000000e+00 1.066188e-04 ; 0.466645 -1.066188e-04 5.939252e-03 6.630640e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1047 ND2_Lyso_132 CB_Lyso_135 1 4.254076e-03 2.905053e-05 ; 0.435570 1.557387e-01 1.115319e-01 5.570517e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1048 ND2_Lyso_132 CG_Lyso_135 1 2.105419e-03 7.920952e-06 ; 0.394372 1.399071e-01 9.583736e-02 6.491348e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1049 ND2_Lyso_132 CD_Lyso_135 1 1.917245e-03 5.526083e-06 ; 0.377245 1.662945e-01 1.657813e-01 6.757980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1050 ND2_Lyso_132 CE_Lyso_135 1 8.932002e-04 1.220375e-06 ; 0.333112 1.634347e-01 1.777978e-01 7.657860e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1051 ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e-01 1.099676e-01 5.960908e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1030 1052 +ND2_Lyso_132 CA_Lyso_136 1 0.000000e+00 1.423278e-05 ; 0.394555 -1.423278e-05 0.000000e+00 2.613095e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1030 1056 +ND2_Lyso_132 CB_Lyso_136 1 0.000000e+00 7.224968e-06 ; 0.372880 -7.224968e-06 0.000000e+00 3.629415e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1030 1057 +ND2_Lyso_132 OG_Lyso_136 1 0.000000e+00 1.233557e-06 ; 0.321808 -1.233557e-06 0.000000e+00 2.443225e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1030 1058 C_Lyso_132 CG_Lyso_133 1 0.000000e+00 2.606539e-05 ; 0.414959 -2.606539e-05 1.000000e+00 9.999989e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1036 C_Lyso_132 CD1_Lyso_133 1 0.000000e+00 2.386704e-05 ; 0.411923 -2.386704e-05 8.852370e-01 6.172964e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1037 C_Lyso_132 CD2_Lyso_133 1 0.000000e+00 2.386704e-05 ; 0.411923 -2.386704e-05 8.852370e-01 6.172964e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1038 @@ -54169,6 +61566,7 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- C_Lyso_132 CA_Lyso_134 1 0.000000e+00 4.485307e-06 ; 0.358357 -4.485307e-06 1.000000e+00 8.253496e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1042 C_Lyso_132 CB_Lyso_134 1 0.000000e+00 9.838732e-06 ; 0.382600 -9.838732e-06 4.262758e-01 2.020803e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1031 1043 C_Lyso_132 C_Lyso_134 1 3.334212e-03 1.586855e-05 ; 0.410132 1.751415e-01 9.465879e-01 3.254681e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1031 1044 + C_Lyso_132 O_Lyso_134 1 0.000000e+00 5.450672e-07 ; 0.300634 -5.450672e-07 0.000000e+00 3.131631e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1031 1045 C_Lyso_132 N_Lyso_135 1 1.675979e-03 2.374420e-06 ; 0.335131 2.957467e-01 9.988587e-01 3.372542e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1031 1046 C_Lyso_132 CA_Lyso_135 1 5.253714e-03 2.414646e-05 ; 0.407754 2.857717e-01 9.991867e-01 4.087525e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1031 1047 C_Lyso_132 CB_Lyso_135 1 4.395608e-03 1.588282e-05 ; 0.391728 3.041236e-01 9.889195e-01 2.841897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1031 1048 @@ -54184,8 +61582,8 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- O_Lyso_132 O_Lyso_132 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1032 1032 O_Lyso_132 CB_Lyso_133 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999888e-01 9.999277e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1032 1035 O_Lyso_132 CG_Lyso_133 1 0.000000e+00 3.425154e-05 ; 0.424512 -3.425154e-05 8.869272e-01 8.721060e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1032 1036 - O_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.071238e-06 ; 0.347224 -3.071238e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1037 - O_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.071238e-06 ; 0.347224 -3.071238e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1038 + O_Lyso_132 CD1_Lyso_133 1 0.000000e+00 3.055587e-06 ; 0.347076 -3.055587e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1037 + O_Lyso_132 CD2_Lyso_133 1 0.000000e+00 3.055587e-06 ; 0.347076 -3.055587e-06 1.346050e-03 2.383584e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1032 1038 O_Lyso_132 C_Lyso_133 1 0.000000e+00 6.179154e-07 ; 0.303793 -6.179154e-07 9.999893e-01 9.855337e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1032 1039 O_Lyso_132 O_Lyso_133 1 0.000000e+00 5.296314e-06 ; 0.363355 -5.296314e-06 9.999742e-01 8.947482e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1032 1040 O_Lyso_132 N_Lyso_134 1 0.000000e+00 1.773163e-06 ; 0.331687 -1.773163e-06 9.938317e-01 6.930728e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1032 1041 @@ -54243,17 +61641,11 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- N_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.991233e-06 ; 0.354889 -3.991233e-06 1.000000e+00 9.999659e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1042 N_Lyso_133 CB_Lyso_134 1 0.000000e+00 3.970925e-06 ; 0.354738 -3.970925e-06 3.931978e-01 1.833065e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1033 1043 N_Lyso_133 C_Lyso_134 1 1.968433e-03 9.964435e-06 ; 0.414370 9.721393e-02 2.526891e-01 3.891996e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1033 1044 + N_Lyso_133 O_Lyso_134 1 0.000000e+00 2.461945e-07 ; 0.281367 -2.461945e-07 0.000000e+00 2.191723e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1033 1045 N_Lyso_133 N_Lyso_135 1 3.443077e-03 1.019634e-05 ; 0.378951 2.906625e-01 8.472727e-01 3.154747e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1033 1046 N_Lyso_133 CA_Lyso_135 1 1.216832e-02 1.239657e-04 ; 0.465599 2.986065e-01 5.575830e-01 1.781817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1047 N_Lyso_133 CB_Lyso_135 1 4.210710e-03 3.107974e-05 ; 0.441252 1.426176e-01 2.241202e-02 1.017882e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1048 N_Lyso_133 CG_Lyso_135 1 3.275206e-03 2.158034e-05 ; 0.432982 1.242679e-01 1.574463e-02 1.232135e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1049 - N_Lyso_133 CD_Lyso_135 1 0.000000e+00 4.116699e-06 ; 0.355805 -4.116699e-06 6.577500e-04 2.991175e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1050 - N_Lyso_133 CE_Lyso_135 1 0.000000e+00 5.438112e-06 ; 0.364156 -5.438112e-06 6.261750e-05 6.423350e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1051 - N_Lyso_133 C_Lyso_135 1 0.000000e+00 1.723596e-06 ; 0.330905 -1.723596e-06 5.658800e-04 2.136750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1033 1053 - N_Lyso_133 N_Lyso_136 1 0.000000e+00 1.262419e-06 ; 0.322429 -1.262419e-06 7.979000e-05 2.377500e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1033 1055 - N_Lyso_133 CA_Lyso_136 1 0.000000e+00 9.179211e-06 ; 0.380394 -9.179211e-06 3.604875e-04 7.374000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1033 1056 - N_Lyso_133 OG_Lyso_136 1 0.000000e+00 8.115704e-07 ; 0.310773 -8.115704e-07 3.316575e-04 3.020025e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1033 1058 - N_Lyso_133 CG1_Lyso_150 1 0.000000e+00 4.548141e-06 ; 0.358773 -4.548141e-06 3.052000e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1033 1183 N_Lyso_133 CD_Lyso_150 1 4.694803e-03 3.203896e-05 ; 0.435522 1.719873e-01 3.943870e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1033 1185 CA_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.061534e-05 ; 0.430584 -4.061534e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1034 1043 CA_Lyso_133 C_Lyso_134 1 0.000000e+00 9.812900e-06 ; 0.382516 -9.812900e-06 9.999976e-01 9.999992e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1044 @@ -54264,13 +61656,13 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CA_Lyso_133 CG_Lyso_135 1 0.000000e+00 5.546957e-05 ; 0.441914 -5.546957e-05 1.294547e-01 1.079533e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1049 CA_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.435267e-05 ; 0.394831 -1.435267e-05 2.931575e-03 3.069036e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1050 CA_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.776192e-05 ; 0.401906 -1.776192e-05 1.950865e-03 3.128478e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1051 + CA_Lyso_133 NZ_Lyso_135 1 0.000000e+00 8.439310e-06 ; 0.377739 -8.439310e-06 0.000000e+00 2.084118e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1034 1052 CA_Lyso_133 C_Lyso_135 1 8.138578e-03 8.819029e-05 ; 0.470412 1.877657e-01 8.161435e-01 2.200968e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1053 CA_Lyso_133 O_Lyso_135 1 0.000000e+00 8.592042e-06 ; 0.378304 -8.592042e-06 5.370715e-02 2.596586e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1034 1054 CA_Lyso_133 N_Lyso_136 1 6.636574e-03 3.971185e-05 ; 0.426085 2.772731e-01 6.418985e-01 3.092448e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1034 1055 CA_Lyso_133 CA_Lyso_136 1 1.363989e-02 2.149617e-04 ; 0.500716 2.163718e-01 9.557612e-01 1.486401e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1056 CA_Lyso_133 CB_Lyso_136 1 5.564369e-03 3.546676e-05 ; 0.430594 2.182480e-01 9.982986e-01 1.497503e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1057 CA_Lyso_133 OG_Lyso_136 1 4.611126e-03 2.136173e-05 ; 0.408293 2.488386e-01 9.553670e-01 7.954875e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1034 1058 - CA_Lyso_133 C_Lyso_136 1 0.000000e+00 1.717486e-05 ; 0.400782 -1.717486e-05 1.824150e-04 2.036725e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1059 CA_Lyso_133 CE3_Lyso_138 1 1.477541e-02 1.714790e-04 ; 0.475823 3.182792e-01 6.583844e-01 7.260000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1080 CA_Lyso_133 CZ3_Lyso_138 1 1.129277e-02 9.577744e-05 ; 0.451589 3.328726e-01 8.718388e-01 5.478700e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1082 CA_Lyso_133 CH2_Lyso_138 1 6.679581e-03 9.307966e-05 ; 0.490551 1.198350e-01 1.445730e-02 6.320500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1083 @@ -54280,8 +61672,6 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CA_Lyso_133 CD2_Lyso_139 1 1.110963e-02 1.274230e-04 ; 0.474888 2.421537e-01 1.521603e-01 3.112500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1091 CA_Lyso_133 CE1_Lyso_139 1 6.809035e-03 8.242638e-05 ; 0.479178 1.406193e-01 2.156657e-02 1.075650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1092 CA_Lyso_133 CE2_Lyso_139 1 6.809035e-03 8.242638e-05 ; 0.479178 1.406193e-01 2.156657e-02 1.075650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1093 - CA_Lyso_133 CZ_Lyso_139 1 0.000000e+00 2.001400e-05 ; 0.405924 -2.001400e-05 4.395250e-05 1.891375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1034 1094 - CA_Lyso_133 CA_Lyso_150 1 0.000000e+00 6.595612e-05 ; 0.448337 -6.595612e-05 1.384445e-03 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1181 CA_Lyso_133 CB_Lyso_150 1 3.596289e-02 1.003025e-03 ; 0.550693 3.223571e-01 7.121291e-01 2.497000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1034 1182 CA_Lyso_133 CG1_Lyso_150 1 1.073061e-02 8.472004e-05 ; 0.446232 3.397838e-01 9.958484e-01 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1034 1183 CA_Lyso_133 CG2_Lyso_150 1 1.770403e-02 2.970843e-04 ; 0.505981 2.637572e-01 2.305904e-01 1.741000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1034 1184 @@ -54289,118 +61679,157 @@ ND2_Lyso_132 NZ_Lyso_135 1 1.070770e-03 1.892187e-06 ; 0.347705 1.514846e- CB_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.323177e-05 ; 0.423444 -3.323177e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1042 CB_Lyso_133 CB_Lyso_134 1 0.000000e+00 1.977190e-05 ; 0.405512 -1.977190e-05 6.212241e-01 3.266698e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1043 CB_Lyso_133 C_Lyso_134 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 5.786405e-03 5.254339e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1044 - CB_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.345957e-05 ; 0.423685 -3.345957e-05 3.067000e-04 1.184586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1047 + CB_Lyso_133 O_Lyso_134 1 0.000000e+00 1.953319e-06 ; 0.334373 -1.953319e-06 0.000000e+00 2.427207e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1035 1045 + CB_Lyso_133 N_Lyso_135 1 0.000000e+00 3.112508e-06 ; 0.347610 -3.112508e-06 0.000000e+00 9.973470e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1035 1046 + CB_Lyso_133 CA_Lyso_135 1 0.000000e+00 2.593641e-05 ; 0.414788 -2.593641e-05 3.067000e-04 1.184586e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1047 + CB_Lyso_133 CB_Lyso_135 1 0.000000e+00 1.126412e-05 ; 0.386938 -1.126412e-05 0.000000e+00 5.666102e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1048 + CB_Lyso_133 CG_Lyso_135 1 0.000000e+00 1.337607e-05 ; 0.392519 -1.337607e-05 0.000000e+00 6.041158e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1049 + CB_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.046727e-05 ; 0.384579 -1.046727e-05 0.000000e+00 3.090024e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1050 + CB_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.236359e-05 ; 0.389953 -1.236359e-05 0.000000e+00 3.456019e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1051 + CB_Lyso_133 NZ_Lyso_135 1 0.000000e+00 6.214825e-06 ; 0.368230 -6.214825e-06 0.000000e+00 2.275179e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1035 1052 + CB_Lyso_133 C_Lyso_135 1 0.000000e+00 3.686369e-06 ; 0.352547 -3.686369e-06 0.000000e+00 2.255365e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1053 + CB_Lyso_133 O_Lyso_135 1 0.000000e+00 2.919826e-06 ; 0.345764 -2.919826e-06 0.000000e+00 3.029504e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1035 1054 + CB_Lyso_133 N_Lyso_136 1 0.000000e+00 4.339761e-06 ; 0.357373 -4.339761e-06 0.000000e+00 4.694722e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1035 1055 CB_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.179337e-04 ; 0.470583 -1.179337e-04 2.577754e-02 1.941189e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1056 CB_Lyso_133 CB_Lyso_136 1 7.660716e-03 9.605272e-05 ; 0.481992 1.527457e-01 3.252843e-01 1.720962e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1057 CB_Lyso_133 OG_Lyso_136 1 2.708254e-03 1.526880e-05 ; 0.421877 1.200919e-01 9.906336e-02 9.824445e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1035 1058 - CB_Lyso_133 CD2_Lyso_138 1 0.000000e+00 8.737701e-06 ; 0.378835 -8.737701e-06 1.203175e-04 3.947500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1077 + CB_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.564146e-05 ; 0.397670 -1.564146e-05 0.000000e+00 1.570032e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1065 CB_Lyso_133 CE3_Lyso_138 1 9.075542e-03 6.367646e-05 ; 0.437540 3.233748e-01 7.262129e-01 2.364775e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1080 CB_Lyso_133 CZ3_Lyso_138 1 4.567026e-03 1.539507e-05 ; 0.387220 3.387079e-01 9.754439e-01 4.502950e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1082 CB_Lyso_133 CH2_Lyso_138 1 9.855772e-03 8.532425e-05 ; 0.453138 2.846091e-01 3.444292e-01 5.744625e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1083 CB_Lyso_133 CB_Lyso_139 1 8.138674e-03 1.255871e-04 ; 0.498959 1.318567e-01 1.822018e-02 1.516000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1088 - CB_Lyso_133 CG_Lyso_139 1 0.000000e+00 6.997439e-06 ; 0.371888 -6.997439e-06 7.261025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1089 CB_Lyso_133 CD1_Lyso_139 1 5.103581e-03 3.714612e-05 ; 0.440223 1.752979e-01 4.203285e-02 5.811500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1090 CB_Lyso_133 CD2_Lyso_139 1 5.103581e-03 3.714612e-05 ; 0.440223 1.752979e-01 4.203285e-02 5.811500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1091 CB_Lyso_133 CE1_Lyso_139 1 2.767703e-03 1.929780e-05 ; 0.437084 9.923642e-02 9.726252e-03 2.328925e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1092 CB_Lyso_133 CE2_Lyso_139 1 2.767703e-03 1.929780e-05 ; 0.437084 9.923642e-02 9.726252e-03 2.328925e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1093 - CB_Lyso_133 CZ_Lyso_139 1 0.000000e+00 9.074563e-06 ; 0.380031 -9.074563e-06 8.496000e-05 2.766450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1035 1094 CB_Lyso_133 CA_Lyso_150 1 2.177897e-02 3.796695e-04 ; 0.509207 3.123266e-01 5.871304e-01 2.496750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1181 CB_Lyso_133 CB_Lyso_150 1 1.249381e-02 1.153106e-04 ; 0.457997 3.384233e-01 9.701159e-01 2.500250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1035 1182 CB_Lyso_133 CG1_Lyso_150 1 2.111356e-03 3.277812e-06 ; 0.340281 3.399998e-01 9.999958e-01 2.501000e-05 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1035 1183 CB_Lyso_133 CG2_Lyso_150 1 9.437158e-03 6.872535e-05 ; 0.440263 3.239706e-01 7.345855e-01 2.501500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1184 CB_Lyso_133 CD_Lyso_150 1 1.596200e-03 1.873422e-06 ; 0.324782 3.400000e-01 1.000000e+00 5.002500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1185 - CB_Lyso_133 CB_Lyso_153 1 0.000000e+00 1.814498e-05 ; 0.402621 -1.814498e-05 3.346000e-05 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1035 1204 CG_Lyso_133 O_Lyso_133 1 0.000000e+00 7.973452e-06 ; 0.375956 -7.973452e-06 9.999709e-01 9.995989e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1040 CG_Lyso_133 N_Lyso_134 1 0.000000e+00 1.012288e-04 ; 0.464632 -1.012288e-04 1.000000e+00 9.999815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1041 CG_Lyso_133 CA_Lyso_134 1 0.000000e+00 3.907772e-04 ; 0.519989 -3.907772e-04 9.963378e-01 9.907097e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1042 - CG_Lyso_133 CB_Lyso_134 1 0.000000e+00 2.331277e-05 ; 0.411118 -2.331277e-05 5.691400e-04 1.456038e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1043 + CG_Lyso_133 CB_Lyso_134 1 0.000000e+00 1.994253e-05 ; 0.405803 -1.994253e-05 5.691400e-04 1.456038e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1043 + CG_Lyso_133 C_Lyso_134 1 0.000000e+00 1.313573e-05 ; 0.391926 -1.313573e-05 0.000000e+00 2.323148e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1044 + CG_Lyso_133 O_Lyso_134 1 0.000000e+00 8.072259e-06 ; 0.376342 -8.072259e-06 0.000000e+00 1.726442e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1045 + CG_Lyso_133 N_Lyso_135 1 0.000000e+00 6.296402e-06 ; 0.368630 -6.296402e-06 0.000000e+00 6.100911e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1046 + CG_Lyso_133 CA_Lyso_135 1 0.000000e+00 5.621412e-05 ; 0.442405 -5.621412e-05 0.000000e+00 1.275153e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1047 + CG_Lyso_133 CB_Lyso_135 1 0.000000e+00 2.922281e-05 ; 0.418932 -2.922281e-05 0.000000e+00 6.338033e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1048 + CG_Lyso_133 CG_Lyso_135 1 0.000000e+00 2.680272e-05 ; 0.415925 -2.680272e-05 0.000000e+00 6.610841e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1049 + CG_Lyso_133 CD_Lyso_135 1 0.000000e+00 2.266730e-05 ; 0.410157 -2.266730e-05 0.000000e+00 4.334805e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1050 + CG_Lyso_133 CE_Lyso_135 1 0.000000e+00 2.579722e-05 ; 0.414602 -2.579722e-05 0.000000e+00 4.419246e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1051 + CG_Lyso_133 NZ_Lyso_135 1 0.000000e+00 1.209968e-05 ; 0.389252 -1.209968e-05 0.000000e+00 2.725606e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1036 1052 + CG_Lyso_133 C_Lyso_135 1 0.000000e+00 7.220714e-06 ; 0.372862 -7.220714e-06 0.000000e+00 1.874438e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1053 + CG_Lyso_133 O_Lyso_135 1 0.000000e+00 5.449548e-06 ; 0.364220 -5.449548e-06 0.000000e+00 2.740825e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1054 + CG_Lyso_133 N_Lyso_136 1 0.000000e+00 8.720054e-06 ; 0.378771 -8.720054e-06 0.000000e+00 3.873822e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1055 CG_Lyso_133 CA_Lyso_136 1 0.000000e+00 1.920871e-04 ; 0.490108 -1.920871e-04 3.108312e-02 2.410043e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1056 CG_Lyso_133 CB_Lyso_136 1 8.139401e-03 1.242241e-04 ; 0.498045 1.333273e-01 2.803728e-01 2.155377e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1057 CG_Lyso_133 OG_Lyso_136 1 2.413860e-03 1.446433e-05 ; 0.426185 1.007084e-01 7.784298e-02 1.120991e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1036 1058 - CG_Lyso_133 CB_Lyso_138 1 0.000000e+00 4.044816e-05 ; 0.430436 -4.044816e-05 2.440375e-04 3.483250e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1074 + CG_Lyso_133 O_Lyso_136 1 0.000000e+00 4.172531e-06 ; 0.356205 -4.172531e-06 0.000000e+00 1.484745e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1036 1060 + CG_Lyso_133 CB_Lyso_137 1 0.000000e+00 3.270852e-05 ; 0.422884 -3.270852e-05 0.000000e+00 1.732020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1063 + CG_Lyso_133 CG_Lyso_137 1 0.000000e+00 3.671504e-05 ; 0.426976 -3.671504e-05 0.000000e+00 3.948088e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1064 + CG_Lyso_133 CD_Lyso_137 1 0.000000e+00 3.765712e-05 ; 0.427879 -3.765712e-05 0.000000e+00 4.792108e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1065 + CG_Lyso_133 CZ_Lyso_137 1 0.000000e+00 1.446153e-05 ; 0.395080 -1.446153e-05 0.000000e+00 2.920860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1067 + CG_Lyso_133 NH1_Lyso_137 1 0.000000e+00 8.284505e-06 ; 0.377157 -8.284505e-06 0.000000e+00 2.659290e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1068 + CG_Lyso_133 NH2_Lyso_137 1 0.000000e+00 8.284505e-06 ; 0.377157 -8.284505e-06 0.000000e+00 2.659290e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1036 1069 CG_Lyso_133 CD2_Lyso_138 1 6.345105e-03 7.342785e-05 ; 0.475595 1.370745e-01 2.014455e-02 1.896350e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1077 - CG_Lyso_133 CE2_Lyso_138 1 0.000000e+00 1.306718e-05 ; 0.391756 -1.306718e-05 1.429867e-03 5.626625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1079 CG_Lyso_133 CE3_Lyso_138 1 8.675772e-03 6.031152e-05 ; 0.436866 3.120010e-01 5.834632e-01 6.928300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1080 CG_Lyso_133 CZ3_Lyso_138 1 5.227614e-03 2.031707e-05 ; 0.396515 3.362684e-01 9.307113e-01 1.436620e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1082 CG_Lyso_133 CH2_Lyso_138 1 1.077189e-02 1.014781e-04 ; 0.459565 2.858589e-01 4.179605e-01 1.706950e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1083 - CG_Lyso_133 CA_Lyso_139 1 0.000000e+00 7.840530e-05 ; 0.454844 -7.840530e-05 3.996625e-04 2.721000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1087 CG_Lyso_133 CB_Lyso_139 1 5.894485e-03 1.199958e-04 ; 0.522541 7.238784e-02 5.801932e-03 6.578750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1088 - CG_Lyso_133 CE1_Lyso_139 1 0.000000e+00 1.356196e-05 ; 0.392971 -1.356196e-05 1.115790e-03 4.787375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1092 - CG_Lyso_133 CE2_Lyso_139 1 0.000000e+00 1.356196e-05 ; 0.392971 -1.356196e-05 1.115790e-03 4.787375e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1036 1093 - CG_Lyso_133 CB_Lyso_149 1 0.000000e+00 9.167532e-05 ; 0.460809 -9.167532e-05 1.063000e-04 2.502000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1175 CG_Lyso_133 CA_Lyso_150 1 2.930249e-02 7.052943e-04 ; 0.537334 3.043538e-01 5.036230e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1181 CG_Lyso_133 CB_Lyso_150 1 2.720831e-02 5.605217e-04 ; 0.523579 3.301800e-01 8.278170e-01 2.496500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1182 CG_Lyso_133 CG1_Lyso_150 1 7.188739e-03 3.801236e-05 ; 0.417393 3.398761e-01 9.976192e-01 2.501750e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1036 1183 CG_Lyso_133 CG2_Lyso_150 1 1.744433e-02 2.748718e-04 ; 0.500702 2.767695e-01 2.961996e-01 2.499750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1184 CG_Lyso_133 CD_Lyso_150 1 5.336136e-03 2.094743e-05 ; 0.397177 3.398310e-01 9.967528e-01 5.002000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1185 - CG_Lyso_133 CA_Lyso_153 1 0.000000e+00 7.666283e-05 ; 0.453993 -7.666283e-05 4.755725e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1036 1203 CG_Lyso_133 CB_Lyso_153 1 1.164017e-02 1.843375e-04 ; 0.501121 1.837576e-01 4.946366e-02 6.182500e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1036 1204 CD1_Lyso_133 C_Lyso_133 1 0.000000e+00 1.133837e-05 ; 0.387150 -1.133837e-05 9.999778e-01 9.985955e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1039 CD1_Lyso_133 O_Lyso_133 1 6.228889e-04 1.350039e-06 ; 0.359740 7.184804e-02 8.996315e-01 2.257525e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1040 CD1_Lyso_133 N_Lyso_134 1 0.000000e+00 3.910368e-06 ; 0.354284 -3.910368e-06 4.535035e-03 5.059083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1041 CD1_Lyso_133 CA_Lyso_134 1 0.000000e+00 2.224860e-05 ; 0.409520 -2.224860e-05 1.587193e-03 2.707661e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1042 -CD1_Lyso_133 N_Lyso_136 1 0.000000e+00 3.215301e-06 ; 0.348553 -3.215301e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1055 +CD1_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.164394e-06 ; 0.356147 -4.164394e-06 0.000000e+00 1.351303e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1043 +CD1_Lyso_133 C_Lyso_134 1 0.000000e+00 3.226128e-06 ; 0.348650 -3.226128e-06 0.000000e+00 2.357278e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1044 +CD1_Lyso_133 O_Lyso_134 1 0.000000e+00 2.489650e-06 ; 0.341202 -2.489650e-06 0.000000e+00 6.665852e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1045 +CD1_Lyso_133 N_Lyso_135 1 0.000000e+00 1.518808e-06 ; 0.327435 -1.518808e-06 0.000000e+00 1.758437e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1046 +CD1_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.488720e-05 ; 0.396036 -1.488720e-05 0.000000e+00 3.219441e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1047 +CD1_Lyso_133 CB_Lyso_135 1 0.000000e+00 8.303948e-06 ; 0.377231 -8.303948e-06 0.000000e+00 2.454519e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1048 +CD1_Lyso_133 CG_Lyso_135 1 0.000000e+00 9.412754e-06 ; 0.381191 -9.412754e-06 0.000000e+00 3.471438e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1049 +CD1_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.014611e-05 ; 0.383582 -1.014611e-05 0.000000e+00 2.117191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1050 +CD1_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.429797e-05 ; 0.394705 -1.429797e-05 0.000000e+00 3.224610e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1051 +CD1_Lyso_133 NZ_Lyso_135 1 0.000000e+00 7.071788e-06 ; 0.372215 -7.071788e-06 0.000000e+00 1.671854e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1037 1052 +CD1_Lyso_133 C_Lyso_135 1 0.000000e+00 1.846212e-06 ; 0.332805 -1.846212e-06 0.000000e+00 7.297865e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1053 +CD1_Lyso_133 O_Lyso_135 1 0.000000e+00 2.108292e-06 ; 0.336507 -2.108292e-06 0.000000e+00 1.380444e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1054 +CD1_Lyso_133 N_Lyso_136 1 0.000000e+00 2.762048e-06 ; 0.344167 -2.762048e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1055 CD1_Lyso_133 CA_Lyso_136 1 5.448845e-03 8.174098e-05 ; 0.496618 9.080485e-02 6.929993e-02 1.207478e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1056 CD1_Lyso_133 CB_Lyso_136 1 3.240024e-03 1.414590e-05 ; 0.404278 1.855265e-01 4.370639e-01 1.230567e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1057 CD1_Lyso_133 OG_Lyso_136 1 1.150326e-03 2.107390e-06 ; 0.349801 1.569774e-01 1.491563e-01 7.274215e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1037 1058 -CD1_Lyso_133 CA_Lyso_138 1 0.000000e+00 3.404659e-05 ; 0.424300 -3.404659e-05 8.408250e-05 2.827750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1073 -CD1_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.139001e-06 ; 0.362443 -5.139001e-06 8.135800e-04 1.615775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1075 +CD1_Lyso_133 CB_Lyso_137 1 0.000000e+00 1.210891e-05 ; 0.389277 -1.210891e-05 0.000000e+00 2.013402e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1063 +CD1_Lyso_133 CG_Lyso_137 1 0.000000e+00 1.317532e-05 ; 0.392025 -1.317532e-05 0.000000e+00 3.689457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1064 +CD1_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.221047e-05 ; 0.389548 -1.221047e-05 0.000000e+00 5.579335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1065 +CD1_Lyso_133 NE_Lyso_137 1 0.000000e+00 2.877157e-06 ; 0.345340 -2.877157e-06 0.000000e+00 1.984622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1066 +CD1_Lyso_133 CZ_Lyso_137 1 0.000000e+00 5.400376e-06 ; 0.363945 -5.400376e-06 0.000000e+00 3.664367e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1067 +CD1_Lyso_133 NH1_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1068 +CD1_Lyso_133 NH2_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1069 CD1_Lyso_133 CD2_Lyso_138 1 2.187299e-03 1.307323e-05 ; 0.426003 9.148993e-02 8.379310e-03 3.651525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1077 -CD1_Lyso_133 CE2_Lyso_138 1 0.000000e+00 5.630961e-06 ; 0.365215 -5.630961e-06 4.117475e-04 7.244550e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1079 CD1_Lyso_133 CE3_Lyso_138 1 3.363632e-03 1.230833e-05 ; 0.392553 2.298041e-01 1.199764e-01 7.871350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1080 CD1_Lyso_133 CZ2_Lyso_138 1 2.855626e-03 2.146959e-05 ; 0.442609 9.495521e-02 9.092150e-03 1.462610e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1081 CD1_Lyso_133 CZ3_Lyso_138 1 3.008326e-03 6.878868e-06 ; 0.362966 3.289068e-01 8.077818e-01 1.180810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1082 CD1_Lyso_133 CH2_Lyso_138 1 4.597223e-03 1.975609e-05 ; 0.403213 2.674423e-01 2.651257e-01 1.543277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1083 -CD1_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.634964e-05 ; 0.399140 -1.634964e-05 9.275750e-05 1.470450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1088 -CD1_Lyso_133 CD1_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1090 -CD1_Lyso_133 CD2_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1091 -CD1_Lyso_133 CA_Lyso_149 1 0.000000e+00 2.544060e-05 ; 0.414121 -2.544060e-05 9.012000e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1174 CD1_Lyso_133 CB_Lyso_149 1 7.458646e-03 1.427314e-04 ; 0.517182 9.744069e-02 9.395905e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1175 CD1_Lyso_133 CG1_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1176 CD1_Lyso_133 CG2_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1177 CD1_Lyso_133 C_Lyso_149 1 2.872135e-03 2.387932e-05 ; 0.450094 8.636299e-02 7.592112e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1037 1178 -CD1_Lyso_133 O_Lyso_149 1 0.000000e+00 1.693463e-06 ; 0.330419 -1.693463e-06 6.319400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1179 CD1_Lyso_133 N_Lyso_150 1 3.096679e-03 1.780012e-05 ; 0.423241 1.346820e-01 1.923815e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1037 1180 CD1_Lyso_133 CA_Lyso_150 1 9.174556e-03 6.646653e-05 ; 0.439882 3.165972e-01 6.374172e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1181 CD1_Lyso_133 CB_Lyso_150 1 1.155329e-02 1.027756e-04 ; 0.455195 3.246845e-01 7.447467e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1182 CD1_Lyso_133 CG1_Lyso_150 1 3.250887e-03 7.833564e-06 ; 0.366150 3.372751e-01 9.489174e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1037 1183 CD1_Lyso_133 CG2_Lyso_150 1 8.554028e-03 6.596374e-05 ; 0.444484 2.773167e-01 2.993352e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1184 CD1_Lyso_133 CD_Lyso_150 1 2.037609e-03 3.101469e-06 ; 0.339162 3.346679e-01 9.024843e-01 5.997750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1185 -CD1_Lyso_133 O_Lyso_150 1 0.000000e+00 1.795390e-06 ; 0.332032 -1.795390e-06 4.056150e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1037 1187 CD1_Lyso_133 CA_Lyso_153 1 1.236663e-02 2.071822e-04 ; 0.505844 1.845400e-01 5.021402e-02 1.759500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1037 1203 CD1_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e-01 4.032760e-01 2.498750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1037 1204 CD2_Lyso_133 C_Lyso_133 1 0.000000e+00 1.133837e-05 ; 0.387150 -1.133837e-05 9.999778e-01 9.985955e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1039 CD2_Lyso_133 O_Lyso_133 1 6.228889e-04 1.350039e-06 ; 0.359740 7.184804e-02 8.996315e-01 2.257525e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1040 CD2_Lyso_133 N_Lyso_134 1 0.000000e+00 3.910368e-06 ; 0.354284 -3.910368e-06 4.535035e-03 5.059083e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1041 CD2_Lyso_133 CA_Lyso_134 1 0.000000e+00 2.224860e-05 ; 0.409520 -2.224860e-05 1.587193e-03 2.707661e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1042 -CD2_Lyso_133 N_Lyso_136 1 0.000000e+00 3.215301e-06 ; 0.348553 -3.215301e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1055 +CD2_Lyso_133 CB_Lyso_134 1 0.000000e+00 4.164394e-06 ; 0.356147 -4.164394e-06 0.000000e+00 1.351303e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1043 +CD2_Lyso_133 C_Lyso_134 1 0.000000e+00 3.226128e-06 ; 0.348650 -3.226128e-06 0.000000e+00 2.357278e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1044 +CD2_Lyso_133 O_Lyso_134 1 0.000000e+00 2.489650e-06 ; 0.341202 -2.489650e-06 0.000000e+00 6.665852e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1045 +CD2_Lyso_133 N_Lyso_135 1 0.000000e+00 1.518808e-06 ; 0.327435 -1.518808e-06 0.000000e+00 1.758437e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1046 +CD2_Lyso_133 CA_Lyso_135 1 0.000000e+00 1.488720e-05 ; 0.396036 -1.488720e-05 0.000000e+00 3.219441e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1047 +CD2_Lyso_133 CB_Lyso_135 1 0.000000e+00 8.303948e-06 ; 0.377231 -8.303948e-06 0.000000e+00 2.454519e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1048 +CD2_Lyso_133 CG_Lyso_135 1 0.000000e+00 9.412754e-06 ; 0.381191 -9.412754e-06 0.000000e+00 3.471438e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1049 +CD2_Lyso_133 CD_Lyso_135 1 0.000000e+00 1.014611e-05 ; 0.383582 -1.014611e-05 0.000000e+00 2.117191e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1050 +CD2_Lyso_133 CE_Lyso_135 1 0.000000e+00 1.429797e-05 ; 0.394705 -1.429797e-05 0.000000e+00 3.224610e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1051 +CD2_Lyso_133 NZ_Lyso_135 1 0.000000e+00 7.071788e-06 ; 0.372215 -7.071788e-06 0.000000e+00 1.671854e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1038 1052 +CD2_Lyso_133 C_Lyso_135 1 0.000000e+00 1.846212e-06 ; 0.332805 -1.846212e-06 0.000000e+00 7.297865e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1053 +CD2_Lyso_133 O_Lyso_135 1 0.000000e+00 2.108292e-06 ; 0.336507 -2.108292e-06 0.000000e+00 1.380444e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1054 +CD2_Lyso_133 N_Lyso_136 1 0.000000e+00 2.762048e-06 ; 0.344167 -2.762048e-06 4.887750e-04 1.508127e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1055 CD2_Lyso_133 CA_Lyso_136 1 5.448845e-03 8.174098e-05 ; 0.496618 9.080485e-02 6.929993e-02 1.207478e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1056 CD2_Lyso_133 CB_Lyso_136 1 3.240024e-03 1.414590e-05 ; 0.404278 1.855265e-01 4.370639e-01 1.230567e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1057 CD2_Lyso_133 OG_Lyso_136 1 1.150326e-03 2.107390e-06 ; 0.349801 1.569774e-01 1.491563e-01 7.274215e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1038 1058 -CD2_Lyso_133 CA_Lyso_138 1 0.000000e+00 3.404659e-05 ; 0.424300 -3.404659e-05 8.408250e-05 2.827750e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1073 -CD2_Lyso_133 CG_Lyso_138 1 0.000000e+00 5.139001e-06 ; 0.362443 -5.139001e-06 8.135800e-04 1.615775e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1075 +CD2_Lyso_133 CB_Lyso_137 1 0.000000e+00 1.210891e-05 ; 0.389277 -1.210891e-05 0.000000e+00 2.013402e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1063 +CD2_Lyso_133 CG_Lyso_137 1 0.000000e+00 1.317532e-05 ; 0.392025 -1.317532e-05 0.000000e+00 3.689457e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1064 +CD2_Lyso_133 CD_Lyso_137 1 0.000000e+00 1.221047e-05 ; 0.389548 -1.221047e-05 0.000000e+00 5.579335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1065 +CD2_Lyso_133 NE_Lyso_137 1 0.000000e+00 2.877157e-06 ; 0.345340 -2.877157e-06 0.000000e+00 1.984622e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1066 +CD2_Lyso_133 CZ_Lyso_137 1 0.000000e+00 5.400376e-06 ; 0.363945 -5.400376e-06 0.000000e+00 3.664367e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1067 +CD2_Lyso_133 NH1_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1068 +CD2_Lyso_133 NH2_Lyso_137 1 0.000000e+00 3.055847e-06 ; 0.347078 -3.055847e-06 0.000000e+00 3.039355e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1069 CD2_Lyso_133 CD2_Lyso_138 1 2.187299e-03 1.307323e-05 ; 0.426003 9.148993e-02 8.379310e-03 3.651525e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1077 -CD2_Lyso_133 CE2_Lyso_138 1 0.000000e+00 5.630961e-06 ; 0.365215 -5.630961e-06 4.117475e-04 7.244550e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1079 CD2_Lyso_133 CE3_Lyso_138 1 3.363632e-03 1.230833e-05 ; 0.392553 2.298041e-01 1.199764e-01 7.871350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1080 CD2_Lyso_133 CZ2_Lyso_138 1 2.855626e-03 2.146959e-05 ; 0.442609 9.495521e-02 9.092150e-03 1.462610e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1081 CD2_Lyso_133 CZ3_Lyso_138 1 3.008326e-03 6.878868e-06 ; 0.362966 3.289068e-01 8.077818e-01 1.180810e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1082 CD2_Lyso_133 CH2_Lyso_138 1 4.597223e-03 1.975609e-05 ; 0.403213 2.674423e-01 2.651257e-01 1.543277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1083 -CD2_Lyso_133 CB_Lyso_139 1 0.000000e+00 1.634964e-05 ; 0.399140 -1.634964e-05 9.275750e-05 1.470450e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1088 -CD2_Lyso_133 CD1_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1090 -CD2_Lyso_133 CD2_Lyso_139 1 0.000000e+00 5.491108e-06 ; 0.364450 -5.491108e-06 4.997025e-04 2.529575e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1091 -CD2_Lyso_133 CA_Lyso_149 1 0.000000e+00 2.544060e-05 ; 0.414121 -2.544060e-05 9.012000e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1174 CD2_Lyso_133 CB_Lyso_149 1 7.458646e-03 1.427314e-04 ; 0.517182 9.744069e-02 9.395905e-03 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1175 CD2_Lyso_133 CG1_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1176 CD2_Lyso_133 CG2_Lyso_149 1 2.616859e-03 1.941524e-05 ; 0.441632 8.817755e-02 7.861887e-03 2.498250e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1177 CD2_Lyso_133 C_Lyso_149 1 2.872135e-03 2.387932e-05 ; 0.450094 8.636299e-02 7.592112e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1038 1178 -CD2_Lyso_133 O_Lyso_149 1 0.000000e+00 1.693463e-06 ; 0.330419 -1.693463e-06 6.319400e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1179 CD2_Lyso_133 N_Lyso_150 1 3.096679e-03 1.780012e-05 ; 0.423241 1.346820e-01 1.923815e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1038 1180 CD2_Lyso_133 CA_Lyso_150 1 9.174556e-03 6.646653e-05 ; 0.439882 3.165972e-01 6.374172e-01 2.501500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1181 CD2_Lyso_133 CB_Lyso_150 1 1.155329e-02 1.027756e-04 ; 0.455195 3.246845e-01 7.447467e-01 2.500000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1182 CD2_Lyso_133 CG1_Lyso_150 1 3.250887e-03 7.833564e-06 ; 0.366150 3.372751e-01 9.489174e-01 2.500000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1038 1183 CD2_Lyso_133 CG2_Lyso_150 1 8.554028e-03 6.596374e-05 ; 0.444484 2.773167e-01 2.993352e-01 2.499750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1184 CD2_Lyso_133 CD_Lyso_150 1 2.037609e-03 3.101469e-06 ; 0.339162 3.346679e-01 9.024843e-01 5.997750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1185 -CD2_Lyso_133 O_Lyso_150 1 0.000000e+00 1.795390e-06 ; 0.332032 -1.795390e-06 4.056150e-04 0.000000e+00 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1038 1187 CD2_Lyso_133 CA_Lyso_153 1 1.236663e-02 2.071822e-04 ; 0.505844 1.845400e-01 5.021402e-02 1.759500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1038 1203 CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e-01 4.032760e-01 2.498750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1038 1204 C_Lyso_133 O_Lyso_134 1 0.000000e+00 1.348723e-05 ; 0.392790 -1.348723e-05 9.856194e-01 8.780807e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1045 @@ -54408,18 +61837,17 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_133 CA_Lyso_135 1 0.000000e+00 3.183791e-06 ; 0.348267 -3.183791e-06 1.000000e+00 7.211358e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1047 C_Lyso_133 CB_Lyso_135 1 2.678930e-03 2.511916e-05 ; 0.459206 7.142621e-02 6.234646e-01 1.577266e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1048 C_Lyso_133 CG_Lyso_135 1 0.000000e+00 4.536982e-05 ; 0.434574 -4.536982e-05 3.146553e-02 1.332223e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1049 - C_Lyso_133 CD_Lyso_135 1 0.000000e+00 5.069288e-06 ; 0.362031 -5.069288e-06 2.370650e-04 2.269431e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1050 + C_Lyso_133 CD_Lyso_135 1 0.000000e+00 3.322132e-06 ; 0.349503 -3.322132e-06 2.370650e-04 2.269431e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1050 + C_Lyso_133 CE_Lyso_135 1 0.000000e+00 3.017369e-06 ; 0.346712 -3.017369e-06 0.000000e+00 1.589812e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1051 + C_Lyso_133 NZ_Lyso_135 1 0.000000e+00 1.404825e-06 ; 0.325313 -1.404825e-06 0.000000e+00 1.359242e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1039 1052 C_Lyso_133 C_Lyso_135 1 2.937687e-03 1.224792e-05 ; 0.401183 1.761524e-01 9.717398e-01 3.276794e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1053 C_Lyso_133 O_Lyso_135 1 0.000000e+00 2.387326e-06 ; 0.340011 -2.387326e-06 1.388363e-02 2.271959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1054 C_Lyso_133 N_Lyso_136 1 1.967915e-03 3.705067e-06 ; 0.351397 2.613105e-01 8.872740e-01 5.811570e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1039 1055 C_Lyso_133 CA_Lyso_136 1 6.573925e-03 4.504199e-05 ; 0.435812 2.398678e-01 9.854032e-01 9.750915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1056 C_Lyso_133 CB_Lyso_136 1 3.359723e-03 1.165942e-05 ; 0.389101 2.420304e-01 9.983494e-01 9.476345e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1057 C_Lyso_133 OG_Lyso_136 1 2.001963e-03 3.757145e-06 ; 0.351210 2.666823e-01 9.833050e-01 5.808072e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1039 1058 - C_Lyso_133 C_Lyso_136 1 0.000000e+00 2.915887e-06 ; 0.345725 -2.915887e-06 6.481325e-04 8.170250e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1059 - C_Lyso_133 O_Lyso_136 1 0.000000e+00 9.182398e-07 ; 0.313988 -9.182398e-07 6.997350e-04 4.758325e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1039 1060 C_Lyso_133 CE3_Lyso_138 1 6.337292e-03 3.674062e-05 ; 0.423845 2.732757e-01 2.769405e-01 2.496000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1080 C_Lyso_133 CZ3_Lyso_138 1 5.617925e-03 2.644296e-05 ; 0.409376 2.983883e-01 4.490063e-01 2.137650e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1082 - C_Lyso_133 CH2_Lyso_138 1 0.000000e+00 3.317681e-06 ; 0.349464 -3.317681e-06 2.356825e-04 2.292425e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1083 C_Lyso_133 CA_Lyso_139 1 1.395337e-02 2.070632e-04 ; 0.495721 2.350689e-01 1.327681e-01 3.267500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1039 1087 C_Lyso_133 CB_Lyso_139 1 5.722078e-03 2.417925e-05 ; 0.402082 3.385359e-01 9.722207e-01 4.997750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1039 1088 C_Lyso_133 CG_Lyso_139 1 5.565447e-03 2.479405e-05 ; 0.405640 3.123148e-01 5.869968e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1039 1089 @@ -54438,7 +61866,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_133 N_Lyso_135 1 0.000000e+00 7.726973e-07 ; 0.309505 -7.726973e-07 1.000000e+00 5.731419e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1040 1046 O_Lyso_133 CA_Lyso_135 1 0.000000e+00 2.806347e-06 ; 0.344624 -2.806347e-06 9.994379e-01 4.319695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1040 1047 O_Lyso_133 CB_Lyso_135 1 0.000000e+00 3.042749e-05 ; 0.420345 -3.042749e-05 1.949022e-02 1.623478e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1048 - O_Lyso_133 CG_Lyso_135 1 0.000000e+00 4.136452e-06 ; 0.355947 -4.136452e-06 5.422100e-04 1.608582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1049 + O_Lyso_133 CG_Lyso_135 1 0.000000e+00 3.835341e-06 ; 0.353712 -3.835341e-06 5.422100e-04 1.608582e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1049 + O_Lyso_133 CD_Lyso_135 1 0.000000e+00 2.285494e-06 ; 0.338778 -2.285494e-06 0.000000e+00 5.336432e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1050 + O_Lyso_133 CE_Lyso_135 1 0.000000e+00 2.413335e-06 ; 0.340318 -2.413335e-06 0.000000e+00 3.942941e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1051 + O_Lyso_133 NZ_Lyso_135 1 0.000000e+00 2.782732e-06 ; 0.344381 -2.782732e-06 0.000000e+00 2.845516e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1040 1052 O_Lyso_133 C_Lyso_135 1 1.344492e-03 2.382470e-06 ; 0.347866 1.896832e-01 9.436528e-01 2.452649e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1053 O_Lyso_133 O_Lyso_135 1 1.117105e-03 3.144927e-06 ; 0.375768 9.920122e-02 4.904326e-01 7.270386e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1040 1054 O_Lyso_133 N_Lyso_136 1 3.701096e-04 1.437041e-07 ; 0.270099 2.383041e-01 9.760667e-01 9.953575e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1040 1055 @@ -54448,10 +61879,8 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_133 C_Lyso_136 1 2.449246e-03 7.134724e-06 ; 0.377912 2.101975e-01 8.227046e-02 5.715675e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1059 O_Lyso_133 O_Lyso_136 1 2.195798e-03 5.139882e-06 ; 0.364385 2.345155e-01 5.066806e-01 5.557697e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1040 1060 O_Lyso_133 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1040 1071 - O_Lyso_133 CB_Lyso_138 1 0.000000e+00 2.675602e-06 ; 0.343256 -2.675602e-06 1.691750e-04 4.956000e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1074 O_Lyso_133 CE3_Lyso_138 1 2.521006e-03 4.980969e-06 ; 0.354234 3.189876e-01 6.674215e-01 5.962750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1080 O_Lyso_133 CZ3_Lyso_138 1 2.248887e-03 4.182924e-06 ; 0.350686 3.022701e-01 4.838294e-01 3.630225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1082 - O_Lyso_133 CH2_Lyso_138 1 0.000000e+00 1.101371e-06 ; 0.318782 -1.101371e-06 1.643225e-04 4.532800e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1040 1083 O_Lyso_133 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1040 1085 O_Lyso_133 CA_Lyso_139 1 7.929138e-03 4.839515e-05 ; 0.427493 3.247807e-01 7.461264e-01 3.448500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1040 1087 O_Lyso_133 CB_Lyso_139 1 1.285939e-03 1.217334e-06 ; 0.313351 3.396026e-01 9.923814e-01 4.998750e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1040 1088 @@ -54495,14 +61924,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_134 CA_Lyso_135 1 0.000000e+00 4.196057e-06 ; 0.356372 -4.196057e-06 1.000000e+00 9.999008e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1047 N_Lyso_134 CB_Lyso_135 1 0.000000e+00 6.005732e-06 ; 0.367181 -6.005732e-06 4.934768e-01 2.063597e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1048 N_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.473560e-05 ; 0.395698 -1.473560e-05 6.606386e-02 1.115391e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1049 - N_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.428334e-06 ; 0.357976 -4.428334e-06 1.415545e-03 5.399645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1050 - N_Lyso_134 CE_Lyso_135 1 0.000000e+00 4.779364e-06 ; 0.360258 -4.779364e-06 2.821350e-04 2.010120e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1051 + N_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.418364e-06 ; 0.357908 -4.418364e-06 1.415545e-03 5.399645e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1050 + N_Lyso_134 CE_Lyso_135 1 0.000000e+00 3.863151e-06 ; 0.353925 -3.863151e-06 2.821350e-04 2.010120e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1051 + N_Lyso_134 NZ_Lyso_135 1 0.000000e+00 1.646753e-06 ; 0.329649 -1.646753e-06 0.000000e+00 2.637580e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1041 1052 N_Lyso_134 C_Lyso_135 1 1.748082e-03 8.533917e-06 ; 0.411874 8.951898e-02 2.198138e-01 3.925973e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1053 + N_Lyso_134 O_Lyso_135 1 0.000000e+00 2.074566e-07 ; 0.277381 -2.074566e-07 0.000000e+00 1.389382e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1041 1054 N_Lyso_134 N_Lyso_136 1 2.997661e-03 1.035017e-05 ; 0.388771 2.170488e-01 2.756309e-01 4.231135e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1041 1055 N_Lyso_134 CA_Lyso_136 1 8.010714e-03 9.145340e-05 ; 0.474520 1.754214e-01 6.628738e-02 2.266935e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1056 N_Lyso_134 CB_Lyso_136 1 4.847187e-03 3.885436e-05 ; 0.447361 1.511749e-01 3.332921e-02 1.817442e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1057 - N_Lyso_134 CZ3_Lyso_138 1 0.000000e+00 1.521162e-06 ; 0.327477 -1.521162e-06 1.361800e-03 7.285000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1082 - N_Lyso_134 CA_Lyso_139 1 0.000000e+00 1.205987e-05 ; 0.389145 -1.205987e-05 2.994750e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1087 N_Lyso_134 CB_Lyso_139 1 6.455522e-03 3.111836e-05 ; 0.411005 3.348004e-01 9.047888e-01 2.501250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1088 N_Lyso_134 CG_Lyso_139 1 4.228625e-03 1.384589e-05 ; 0.385348 3.228625e-01 7.190883e-01 6.875000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1089 N_Lyso_134 CD1_Lyso_139 1 2.933856e-03 6.539758e-06 ; 0.361427 3.290454e-01 8.099390e-01 4.221750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1090 @@ -54510,7 +61939,6 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_134 CE1_Lyso_139 1 3.041542e-03 8.105128e-06 ; 0.372344 2.853433e-01 3.493296e-01 5.002750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1092 N_Lyso_134 CE2_Lyso_139 1 3.041542e-03 8.105128e-06 ; 0.372344 2.853433e-01 3.493296e-01 5.002750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1093 N_Lyso_134 CZ_Lyso_139 1 2.823271e-03 1.084587e-05 ; 0.395748 1.837303e-01 4.943775e-02 1.479000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1041 1094 - N_Lyso_134 OH_Lyso_139 1 0.000000e+00 8.330404e-07 ; 0.311450 -8.330404e-07 2.683150e-04 1.330075e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1041 1095 N_Lyso_134 CB_Lyso_150 1 7.262697e-03 7.535718e-05 ; 0.467022 1.749892e-01 4.178395e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1041 1182 N_Lyso_134 CG1_Lyso_150 1 6.804346e-03 3.632024e-05 ; 0.418049 3.186868e-01 6.635687e-01 2.486000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1041 1183 N_Lyso_134 CG2_Lyso_150 1 3.930879e-03 2.062451e-05 ; 0.416852 1.872992e-01 5.295214e-02 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1041 1184 @@ -54528,9 +61956,22 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_134 OG_Lyso_136 1 3.483930e-03 2.151893e-05 ; 0.428343 1.410127e-01 8.263955e-01 5.479603e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1042 1058 CA_Lyso_134 C_Lyso_136 1 0.000000e+00 6.632878e-05 ; 0.448548 -6.632878e-05 7.714967e-03 2.647439e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1059 CA_Lyso_134 O_Lyso_136 1 0.000000e+00 1.878175e-05 ; 0.403780 -1.878175e-05 1.745833e-02 3.930302e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1060 + CA_Lyso_134 N_Lyso_137 1 0.000000e+00 8.988796e-06 ; 0.379730 -8.988796e-06 0.000000e+00 4.885897e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1061 + CA_Lyso_134 CA_Lyso_137 1 0.000000e+00 2.850650e-05 ; 0.418066 -2.850650e-05 0.000000e+00 1.221487e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1062 + CA_Lyso_134 CB_Lyso_137 1 0.000000e+00 1.623945e-05 ; 0.398916 -1.623945e-05 0.000000e+00 1.042831e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1063 + CA_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.806158e-05 ; 0.402466 -1.806158e-05 0.000000e+00 1.095239e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1064 + CA_Lyso_134 CD_Lyso_137 1 0.000000e+00 1.639270e-05 ; 0.399228 -1.639270e-05 0.000000e+00 7.798327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1065 + CA_Lyso_134 NE_Lyso_137 1 0.000000e+00 8.237237e-06 ; 0.376977 -8.237237e-06 0.000000e+00 2.552910e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1066 + CA_Lyso_134 CZ_Lyso_137 1 0.000000e+00 1.499912e-05 ; 0.396283 -1.499912e-05 0.000000e+00 3.824235e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1067 + CA_Lyso_134 NH1_Lyso_137 1 0.000000e+00 8.433893e-06 ; 0.377719 -8.433893e-06 0.000000e+00 3.025527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1068 + CA_Lyso_134 NH2_Lyso_137 1 0.000000e+00 8.433893e-06 ; 0.377719 -8.433893e-06 0.000000e+00 3.025527e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1069 + CA_Lyso_134 O_Lyso_137 1 0.000000e+00 4.480926e-06 ; 0.358328 -4.480926e-06 0.000000e+00 2.413362e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1071 + CA_Lyso_134 NE1_Lyso_138 1 0.000000e+00 1.101843e-05 ; 0.386228 -1.101843e-05 0.000000e+00 2.936038e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1042 1078 + CA_Lyso_134 CE2_Lyso_138 1 0.000000e+00 1.342582e-05 ; 0.392640 -1.342582e-05 0.000000e+00 1.737955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1079 CA_Lyso_134 CE3_Lyso_138 1 7.669677e-03 1.108523e-04 ; 0.493546 1.326629e-01 1.850504e-02 1.017165e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1080 + CA_Lyso_134 CZ2_Lyso_138 1 0.000000e+00 1.488076e-05 ; 0.396021 -1.488076e-05 0.000000e+00 3.603932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1081 CA_Lyso_134 CZ3_Lyso_138 1 9.099363e-03 1.204714e-04 ; 0.486383 1.718217e-01 5.996811e-02 2.197915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1082 - CA_Lyso_134 N_Lyso_139 1 0.000000e+00 7.588036e-06 ; 0.374407 -7.588036e-06 1.424747e-03 9.922500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1042 1086 + CA_Lyso_134 CH2_Lyso_138 1 0.000000e+00 1.449691e-05 ; 0.395160 -1.449691e-05 0.000000e+00 2.973122e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1083 CA_Lyso_134 CA_Lyso_139 1 1.733338e-02 2.209162e-04 ; 0.483308 3.399999e-01 9.999975e-01 1.948375e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1087 CA_Lyso_134 CB_Lyso_139 1 2.254333e-03 3.736778e-06 ; 0.344017 3.399999e-01 9.999987e-01 4.470125e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1088 CA_Lyso_134 CG_Lyso_139 1 1.170932e-03 1.008148e-06 ; 0.308436 3.400000e-01 1.000000e+00 1.891250e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1089 @@ -54540,10 +61981,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_134 CE2_Lyso_139 1 2.112266e-03 3.280823e-06 ; 0.340308 3.399808e-01 9.996311e-01 8.175300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1093 CA_Lyso_134 CZ_Lyso_139 1 3.188720e-03 7.477136e-06 ; 0.364491 3.399676e-01 9.993774e-01 7.696575e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1094 CA_Lyso_134 OH_Lyso_139 1 7.014498e-03 4.062419e-05 ; 0.423771 3.027949e-01 5.161674e-01 1.521747e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1042 1095 - CA_Lyso_134 CG_Lyso_140 1 0.000000e+00 1.491938e-05 ; 0.396107 -1.491938e-05 5.650325e-04 1.585325e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1042 1101 - CA_Lyso_134 OD1_Lyso_140 1 0.000000e+00 6.628344e-06 ; 0.370212 -6.628344e-06 2.921500e-05 2.028025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1042 1102 CA_Lyso_134 ND2_Lyso_140 1 3.816612e-03 4.114562e-05 ; 0.470011 8.850594e-02 7.911725e-03 3.684550e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1042 1103 - CA_Lyso_134 CB_Lyso_146 1 0.000000e+00 2.947836e-05 ; 0.419236 -2.947836e-05 2.961500e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1042 1150 CA_Lyso_134 CB_Lyso_150 1 3.234077e-02 8.520383e-04 ; 0.545487 3.068892e-01 5.288031e-01 2.175500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1042 1182 CA_Lyso_134 CG1_Lyso_150 1 1.642761e-02 2.021514e-04 ; 0.480489 3.337429e-01 8.865631e-01 2.498000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1042 1183 CA_Lyso_134 CG2_Lyso_150 1 1.612981e-02 2.358032e-04 ; 0.494485 2.758347e-01 2.909192e-01 1.055000e-06 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1042 1184 @@ -54554,6 +61992,33 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_134 CD_Lyso_135 1 0.000000e+00 1.845425e-05 ; 0.403188 -1.845425e-05 7.883832e-02 2.739659e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1050 CB_Lyso_134 CE_Lyso_135 1 0.000000e+00 5.261762e-06 ; 0.363157 -5.261762e-06 3.021778e-02 1.396148e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1051 CB_Lyso_134 NZ_Lyso_135 1 0.000000e+00 5.517155e-06 ; 0.364594 -5.517155e-06 1.384908e-02 1.020096e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1043 1052 + CB_Lyso_134 O_Lyso_135 1 0.000000e+00 1.420619e-06 ; 0.325617 -1.420619e-06 0.000000e+00 2.139132e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1054 + CB_Lyso_134 N_Lyso_136 1 0.000000e+00 2.494937e-06 ; 0.341262 -2.494937e-06 0.000000e+00 1.252818e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1055 + CB_Lyso_134 CA_Lyso_136 1 0.000000e+00 2.027942e-05 ; 0.406370 -2.027942e-05 0.000000e+00 1.475487e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1056 + CB_Lyso_134 CB_Lyso_136 1 0.000000e+00 1.010657e-05 ; 0.383457 -1.010657e-05 0.000000e+00 7.755245e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1057 + CB_Lyso_134 OG_Lyso_136 1 0.000000e+00 4.876890e-06 ; 0.360865 -4.876890e-06 0.000000e+00 4.331269e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1043 1058 + CB_Lyso_134 C_Lyso_136 1 0.000000e+00 2.667537e-06 ; 0.343170 -2.667537e-06 0.000000e+00 2.544423e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1059 + CB_Lyso_134 O_Lyso_136 1 0.000000e+00 2.396928e-06 ; 0.340124 -2.396928e-06 0.000000e+00 4.005209e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1060 + CB_Lyso_134 N_Lyso_137 1 0.000000e+00 3.252050e-06 ; 0.348883 -3.252050e-06 0.000000e+00 4.853172e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1061 + CB_Lyso_134 CA_Lyso_137 1 0.000000e+00 1.447742e-05 ; 0.395116 -1.447742e-05 0.000000e+00 1.508574e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1062 + CB_Lyso_134 CB_Lyso_137 1 0.000000e+00 1.688710e-05 ; 0.400218 -1.688710e-05 0.000000e+00 1.180888e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1063 + CB_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.568415e-05 ; 0.397761 -1.568415e-05 0.000000e+00 1.366700e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1064 + CB_Lyso_134 CD_Lyso_137 1 0.000000e+00 1.646185e-05 ; 0.399368 -1.646185e-05 0.000000e+00 1.160405e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1065 + CB_Lyso_134 NE_Lyso_137 1 0.000000e+00 3.274002e-06 ; 0.349079 -3.274002e-06 0.000000e+00 5.114065e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1066 + CB_Lyso_134 CZ_Lyso_137 1 0.000000e+00 3.657916e-06 ; 0.352319 -3.657916e-06 0.000000e+00 7.009220e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1067 + CB_Lyso_134 NH1_Lyso_137 1 0.000000e+00 3.279487e-06 ; 0.349127 -3.279487e-06 0.000000e+00 5.181402e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1068 + CB_Lyso_134 NH2_Lyso_137 1 0.000000e+00 3.279487e-06 ; 0.349127 -3.279487e-06 0.000000e+00 5.181402e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1069 + CB_Lyso_134 C_Lyso_137 1 0.000000e+00 5.011983e-06 ; 0.361688 -5.011983e-06 0.000000e+00 2.140400e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1070 + CB_Lyso_134 O_Lyso_137 1 0.000000e+00 1.682884e-06 ; 0.330246 -1.682884e-06 0.000000e+00 3.137592e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1043 1071 + CB_Lyso_134 CA_Lyso_138 1 0.000000e+00 2.412574e-05 ; 0.412294 -2.412574e-05 0.000000e+00 1.603435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1073 + CB_Lyso_134 CB_Lyso_138 1 0.000000e+00 1.204441e-05 ; 0.389104 -1.204441e-05 0.000000e+00 1.940985e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1074 + CB_Lyso_134 CD1_Lyso_138 1 0.000000e+00 5.227588e-06 ; 0.362960 -5.227588e-06 0.000000e+00 2.884815e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1076 + CB_Lyso_134 NE1_Lyso_138 1 0.000000e+00 4.282129e-06 ; 0.356975 -4.282129e-06 0.000000e+00 4.995655e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1043 1078 + CB_Lyso_134 CE2_Lyso_138 1 0.000000e+00 5.465021e-06 ; 0.364306 -5.465021e-06 0.000000e+00 4.007410e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1079 + CB_Lyso_134 CE3_Lyso_138 1 0.000000e+00 5.100616e-06 ; 0.362217 -5.100616e-06 0.000000e+00 2.419812e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1080 + CB_Lyso_134 CZ2_Lyso_138 1 0.000000e+00 4.831340e-06 ; 0.360583 -4.831340e-06 0.000000e+00 6.034700e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1081 + CB_Lyso_134 CZ3_Lyso_138 1 0.000000e+00 5.483013e-06 ; 0.364406 -5.483013e-06 0.000000e+00 4.108477e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1082 + CB_Lyso_134 CH2_Lyso_138 1 0.000000e+00 5.656278e-06 ; 0.365352 -5.656278e-06 0.000000e+00 5.222145e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1083 CB_Lyso_134 CA_Lyso_139 1 1.548734e-02 3.065933e-04 ; 0.520113 1.955830e-01 6.210276e-02 5.395550e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1087 CB_Lyso_134 CB_Lyso_139 1 8.174402e-03 4.924804e-05 ; 0.426569 3.392056e-01 9.848301e-01 9.696700e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1088 CB_Lyso_134 CG_Lyso_139 1 2.433864e-03 4.355986e-06 ; 0.348443 3.399744e-01 9.995070e-01 4.609125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1089 @@ -54563,13 +62028,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_134 CE2_Lyso_139 1 1.518800e-03 1.709772e-06 ; 0.322532 3.372899e-01 9.970731e-01 1.513577e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1093 CB_Lyso_134 CZ_Lyso_139 1 1.482951e-03 1.675955e-06 ; 0.322742 3.280435e-01 9.991973e-01 1.812177e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1043 1094 CB_Lyso_134 OH_Lyso_139 1 2.238454e-03 4.093884e-06 ; 0.349702 3.059857e-01 8.695590e-01 2.410935e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1043 1095 - CB_Lyso_134 CD_Lyso_147 1 0.000000e+00 2.059014e-05 ; 0.406885 -2.059014e-05 8.345000e-06 8.902500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1157 CB_Lyso_134 CB_Lyso_150 1 1.588045e-02 2.456778e-04 ; 0.499172 2.566255e-01 2.010211e-01 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1043 1182 CB_Lyso_134 CG1_Lyso_150 1 1.116943e-02 1.091315e-04 ; 0.462367 2.857934e-01 3.523685e-01 4.292500e-06 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1043 1183 CB_Lyso_134 CG2_Lyso_150 1 7.732264e-03 5.612730e-05 ; 0.440026 2.663049e-01 2.421767e-01 0.000000e+00 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1043 1184 CB_Lyso_134 CD_Lyso_150 1 3.345380e-03 8.675381e-06 ; 0.370658 3.225093e-01 7.142179e-01 8.446750e-05 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1043 1185 - CB_Lyso_134 NH1_Lyso_154 1 0.000000e+00 3.552449e-06 ; 0.351461 -3.552449e-06 2.089550e-04 5.000000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1214 - CB_Lyso_134 NH2_Lyso_154 1 0.000000e+00 3.552449e-06 ; 0.351461 -3.552449e-06 2.089550e-04 5.000000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1043 1215 C_Lyso_134 CG_Lyso_135 1 0.000000e+00 1.021021e-05 ; 0.383783 -1.021021e-05 9.999960e-01 9.996059e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1049 C_Lyso_134 CD_Lyso_135 1 0.000000e+00 4.164721e-06 ; 0.356149 -4.164721e-06 4.115482e-01 4.317331e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1050 C_Lyso_134 CE_Lyso_135 1 0.000000e+00 3.034751e-06 ; 0.346878 -3.034751e-06 1.047375e-01 8.630786e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1051 @@ -54581,6 +62043,11 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_134 OG_Lyso_136 1 1.103664e-03 3.470553e-06 ; 0.382760 8.774351e-02 3.176248e-01 5.870084e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1044 1058 C_Lyso_134 C_Lyso_136 1 0.000000e+00 4.275910e-06 ; 0.356932 -4.275910e-06 4.873653e-02 3.418763e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1059 C_Lyso_134 O_Lyso_136 1 0.000000e+00 3.012164e-06 ; 0.346662 -3.012164e-06 6.071365e-02 3.317410e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1044 1060 + C_Lyso_134 N_Lyso_137 1 0.000000e+00 1.763479e-06 ; 0.331536 -1.763479e-06 0.000000e+00 4.361895e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1044 1061 + C_Lyso_134 CA_Lyso_137 1 0.000000e+00 3.866373e-06 ; 0.353950 -3.866373e-06 0.000000e+00 5.662337e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1044 1062 + C_Lyso_134 CB_Lyso_137 1 0.000000e+00 7.216448e-06 ; 0.372844 -7.216448e-06 0.000000e+00 3.585147e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1063 + C_Lyso_134 CG_Lyso_137 1 0.000000e+00 7.530184e-06 ; 0.374168 -7.530184e-06 0.000000e+00 4.957320e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1064 + C_Lyso_134 CD_Lyso_137 1 0.000000e+00 6.878724e-06 ; 0.371358 -6.878724e-06 0.000000e+00 2.529335e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1065 C_Lyso_134 CA_Lyso_139 1 1.658479e-02 2.149349e-04 ; 0.484655 3.199286e-01 6.796159e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1044 1087 C_Lyso_134 CB_Lyso_139 1 2.733051e-03 5.492329e-06 ; 0.355237 3.400000e-01 1.000000e+00 5.485500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1044 1088 C_Lyso_134 CG_Lyso_139 1 2.428939e-03 4.338442e-06 ; 0.348326 3.399690e-01 9.994040e-01 2.582000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1089 @@ -54589,9 +62056,6 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_134 CE1_Lyso_139 1 4.750023e-03 1.707021e-05 ; 0.391373 3.304400e-01 8.319691e-01 1.587450e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1092 C_Lyso_134 CE2_Lyso_139 1 4.750023e-03 1.707021e-05 ; 0.391373 3.304400e-01 8.319691e-01 1.587450e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1093 C_Lyso_134 CZ_Lyso_139 1 5.588453e-03 2.916426e-05 ; 0.416479 2.677147e-01 2.488364e-01 8.603500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1094 - C_Lyso_134 OH_Lyso_139 1 0.000000e+00 1.326759e-06 ; 0.323767 -1.326759e-06 4.998300e-04 4.249950e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1044 1095 - C_Lyso_134 CG_Lyso_140 1 0.000000e+00 2.749722e-06 ; 0.344039 -2.749722e-06 9.848150e-04 2.991000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1044 1101 - C_Lyso_134 OD1_Lyso_140 1 0.000000e+00 1.016585e-06 ; 0.316662 -1.016585e-06 3.213800e-04 2.249750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1044 1102 C_Lyso_134 ND2_Lyso_140 1 2.077706e-03 7.524275e-06 ; 0.391874 1.434312e-01 2.276565e-02 7.442250e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1044 1103 C_Lyso_134 CD_Lyso_150 1 5.534096e-03 4.910597e-05 ; 0.455003 1.559190e-01 2.894946e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1044 1185 O_Lyso_134 O_Lyso_134 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1045 @@ -54608,7 +62072,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_134 OG_Lyso_136 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 5.013834e-02 8.899380e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1045 1058 O_Lyso_134 C_Lyso_136 1 1.228556e-03 4.211078e-06 ; 0.388299 8.960592e-02 9.802454e-02 1.747836e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1059 O_Lyso_134 O_Lyso_136 1 1.074629e-03 2.222786e-06 ; 0.356949 1.298852e-01 9.393131e-01 7.715485e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1060 - O_Lyso_134 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1071 + O_Lyso_134 N_Lyso_137 1 0.000000e+00 5.547340e-07 ; 0.301074 -5.547340e-07 0.000000e+00 3.994315e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1045 1061 + O_Lyso_134 CA_Lyso_137 1 0.000000e+00 1.901076e-06 ; 0.333618 -1.901076e-06 0.000000e+00 5.601095e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1062 + O_Lyso_134 CB_Lyso_137 1 0.000000e+00 2.388208e-06 ; 0.340021 -2.388208e-06 0.000000e+00 4.828340e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1063 + O_Lyso_134 CG_Lyso_137 1 0.000000e+00 1.772941e-06 ; 0.331684 -1.772941e-06 0.000000e+00 6.232650e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1064 + O_Lyso_134 CD_Lyso_137 1 0.000000e+00 2.319649e-06 ; 0.339197 -2.319649e-06 0.000000e+00 3.865030e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1065 + O_Lyso_134 NE_Lyso_137 1 0.000000e+00 4.965864e-07 ; 0.298309 -4.965864e-07 0.000000e+00 1.807972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1045 1066 + O_Lyso_134 CZ_Lyso_137 1 0.000000e+00 8.783194e-07 ; 0.312827 -8.783194e-07 0.000000e+00 2.163510e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1067 + O_Lyso_134 O_Lyso_137 1 0.000000e+00 3.556588e-06 ; 0.351495 -3.556588e-06 0.000000e+00 4.850490e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1071 O_Lyso_134 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1085 O_Lyso_134 CA_Lyso_139 1 8.223846e-03 5.375358e-05 ; 0.432403 3.145448e-01 6.127337e-01 5.003250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1087 O_Lyso_134 CB_Lyso_139 1 1.077923e-03 8.551746e-07 ; 0.304260 3.396730e-01 9.937281e-01 8.125250e-05 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1045 1088 @@ -54618,10 +62089,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_134 CE1_Lyso_139 1 1.296786e-03 1.259116e-06 ; 0.314678 3.338958e-01 8.891758e-01 1.847950e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1092 O_Lyso_134 CE2_Lyso_139 1 1.296786e-03 1.259116e-06 ; 0.314678 3.338958e-01 8.891758e-01 1.847950e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1093 O_Lyso_134 CZ_Lyso_139 1 1.956137e-03 3.961608e-06 ; 0.355696 2.414722e-01 1.501779e-01 3.345150e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1094 - O_Lyso_134 OH_Lyso_139 1 0.000000e+00 4.125609e-07 ; 0.293736 -4.125609e-07 5.947050e-04 6.072250e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1045 1095 - O_Lyso_134 C_Lyso_139 1 0.000000e+00 1.451785e-06 ; 0.326206 -1.451785e-06 1.027250e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1096 - O_Lyso_134 O_Lyso_139 1 0.000000e+00 3.305866e-06 ; 0.349360 -3.305866e-06 7.395000e-04 5.084750e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1097 - O_Lyso_134 CA_Lyso_140 1 0.000000e+00 5.487039e-06 ; 0.364428 -5.487039e-06 1.763450e-04 2.614000e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1045 1099 + O_Lyso_134 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1045 1097 O_Lyso_134 CG_Lyso_140 1 7.330493e-04 1.348286e-06 ; 0.350032 9.963783e-02 9.801670e-03 4.555250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1045 1101 O_Lyso_134 OD1_Lyso_140 1 1.890176e-03 3.869397e-06 ; 0.356334 2.308348e-01 1.223797e-01 1.818050e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1045 1102 O_Lyso_134 ND2_Lyso_140 1 5.679223e-04 3.544333e-07 ; 0.292331 2.275010e-01 1.147754e-01 1.001700e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1045 1103 @@ -54660,14 +62128,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_135 CB_Lyso_136 1 1.479374e-03 7.658335e-06 ; 0.415920 7.144328e-02 9.285891e-01 2.348411e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1057 N_Lyso_135 OG_Lyso_136 1 0.000000e+00 9.779646e-07 ; 0.315641 -9.779646e-07 4.709860e-02 3.224212e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1046 1058 N_Lyso_135 C_Lyso_136 1 0.000000e+00 9.031182e-07 ; 0.313554 -9.031182e-07 1.517295e-03 5.220280e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1059 - N_Lyso_135 O_Lyso_136 1 0.000000e+00 3.672867e-07 ; 0.290904 -3.672867e-07 3.472025e-04 2.643983e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1046 1060 + N_Lyso_135 O_Lyso_136 1 0.000000e+00 2.628919e-07 ; 0.282910 -2.628919e-07 3.472025e-04 2.643983e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1046 1060 + N_Lyso_135 N_Lyso_137 1 0.000000e+00 2.959944e-07 ; 0.285720 -2.959944e-07 0.000000e+00 6.968492e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1046 1061 + N_Lyso_135 CA_Lyso_137 1 0.000000e+00 8.653697e-06 ; 0.378530 -8.653697e-06 0.000000e+00 3.658047e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1046 1062 + N_Lyso_135 CG_Lyso_137 1 0.000000e+00 3.973886e-06 ; 0.354760 -3.973886e-06 0.000000e+00 2.448007e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1064 N_Lyso_135 CB_Lyso_139 1 8.293732e-03 5.665072e-05 ; 0.435588 3.035530e-01 4.959224e-01 6.674250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1046 1088 N_Lyso_135 CG_Lyso_139 1 2.307222e-03 1.129826e-05 ; 0.412085 1.177897e-01 1.389936e-02 2.223750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1089 N_Lyso_135 CD1_Lyso_139 1 2.160577e-03 9.407510e-06 ; 0.404096 1.240523e-01 1.567947e-02 4.460250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1090 N_Lyso_135 CD2_Lyso_139 1 2.160577e-03 9.407510e-06 ; 0.404096 1.240523e-01 1.567947e-02 4.460250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1091 - N_Lyso_135 CE1_Lyso_139 1 0.000000e+00 2.209661e-06 ; 0.337827 -2.209661e-06 6.870250e-05 2.578500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1092 - N_Lyso_135 CE2_Lyso_139 1 0.000000e+00 2.209661e-06 ; 0.337827 -2.209661e-06 6.870250e-05 2.578500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1046 1093 - N_Lyso_135 ND2_Lyso_140 1 0.000000e+00 1.591120e-06 ; 0.328707 -1.591120e-06 1.002110e-03 4.009000e-05 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1046 1103 CA_Lyso_135 CE_Lyso_135 1 0.000000e+00 1.804398e-05 ; 0.402434 -1.804398e-05 9.999965e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1051 CA_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.976088e-05 ; 0.419569 -2.976088e-05 3.713129e-01 6.199375e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1047 1052 CA_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.610683e-05 ; 0.415014 -2.610683e-05 9.999847e-01 9.999945e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1057 @@ -54676,53 +62144,232 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_135 O_Lyso_136 1 0.000000e+00 8.272422e-06 ; 0.377111 -8.272422e-06 9.337106e-01 7.464695e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1047 1060 CA_Lyso_135 N_Lyso_137 1 0.000000e+00 7.186369e-06 ; 0.372714 -7.186369e-06 3.506592e-03 4.075867e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1061 CA_Lyso_135 CA_Lyso_137 1 0.000000e+00 5.254188e-05 ; 0.439922 -5.254188e-05 4.055657e-03 3.994371e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1062 - CA_Lyso_135 NH1_Lyso_137 1 0.000000e+00 4.685414e-06 ; 0.359663 -4.685414e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1068 - CA_Lyso_135 NH2_Lyso_137 1 0.000000e+00 4.685414e-06 ; 0.359663 -4.685414e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1069 + CA_Lyso_135 CB_Lyso_137 1 0.000000e+00 2.397797e-05 ; 0.412083 -2.397797e-05 0.000000e+00 1.176226e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1063 + CA_Lyso_135 CG_Lyso_137 1 0.000000e+00 2.614230e-05 ; 0.415061 -2.614230e-05 0.000000e+00 1.265155e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1064 + CA_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.950070e-05 ; 0.405046 -1.950070e-05 0.000000e+00 3.890794e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1065 + CA_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.799532e-06 ; 0.344554 -2.799532e-06 0.000000e+00 8.042037e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1066 + CA_Lyso_135 CZ_Lyso_137 1 0.000000e+00 5.445243e-06 ; 0.364196 -5.445243e-06 0.000000e+00 9.799335e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1067 + CA_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.458466e-06 ; 0.350677 -3.458466e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1068 + CA_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.458466e-06 ; 0.350677 -3.458466e-06 4.993475e-04 8.082112e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1069 + CA_Lyso_135 C_Lyso_137 1 0.000000e+00 6.197947e-06 ; 0.368146 -6.197947e-06 0.000000e+00 2.055820e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1070 + CA_Lyso_135 O_Lyso_137 1 0.000000e+00 2.595831e-06 ; 0.342392 -2.595831e-06 0.000000e+00 2.697840e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1047 1071 + CA_Lyso_135 N_Lyso_138 1 0.000000e+00 7.916437e-06 ; 0.375731 -7.916437e-06 0.000000e+00 1.935102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1047 1072 + CA_Lyso_135 CA_Lyso_138 1 0.000000e+00 2.166372e-05 ; 0.408612 -2.166372e-05 0.000000e+00 7.464765e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1073 + CA_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.190284e-05 ; 0.388721 -1.190284e-05 0.000000e+00 7.008165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1074 + CA_Lyso_135 CD1_Lyso_138 1 0.000000e+00 1.539636e-05 ; 0.397147 -1.539636e-05 0.000000e+00 4.666827e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1076 + CA_Lyso_135 NE1_Lyso_138 1 0.000000e+00 1.194798e-05 ; 0.388843 -1.194798e-05 0.000000e+00 5.414375e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1047 1078 + CA_Lyso_135 CE2_Lyso_138 1 0.000000e+00 1.371852e-05 ; 0.393347 -1.371852e-05 0.000000e+00 2.012612e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1079 + CA_Lyso_135 CE3_Lyso_138 1 0.000000e+00 1.432680e-05 ; 0.394771 -1.432680e-05 0.000000e+00 2.730115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1080 + CA_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 1.464782e-05 ; 0.395501 -1.464782e-05 0.000000e+00 3.206762e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1081 + CA_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 1.478966e-05 ; 0.395819 -1.478966e-05 0.000000e+00 3.443060e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1082 + CA_Lyso_135 CH2_Lyso_138 1 0.000000e+00 1.438927e-05 ; 0.394915 -1.438927e-05 0.000000e+00 2.816955e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1083 CA_Lyso_135 CA_Lyso_139 1 1.701271e-02 5.802853e-04 ; 0.569479 1.246940e-01 1.587426e-02 4.603925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1047 1087 CA_Lyso_135 CB_Lyso_139 1 2.182207e-02 3.531623e-04 ; 0.502936 3.370992e-01 9.457099e-01 8.188875e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1047 1088 CA_Lyso_135 CG_Lyso_139 1 1.050571e-02 1.485167e-04 ; 0.491728 1.857873e-01 5.143384e-02 2.316550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1089 CA_Lyso_135 CD1_Lyso_139 1 1.065410e-02 1.329313e-04 ; 0.481598 2.134746e-01 8.762556e-02 4.496475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1090 CA_Lyso_135 CD2_Lyso_139 1 1.065410e-02 1.329313e-04 ; 0.481598 2.134746e-01 8.762556e-02 4.496475e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1047 1091 + CA_Lyso_135 OH_Lyso_139 1 0.000000e+00 6.085621e-06 ; 0.367586 -6.085621e-06 0.000000e+00 2.147607e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1047 1095 CA_Lyso_135 ND2_Lyso_140 1 5.899434e-03 4.025731e-05 ; 0.435518 2.161305e-01 9.222015e-02 4.793400e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1047 1103 CB_Lyso_135 NZ_Lyso_135 1 0.000000e+00 2.786337e-05 ; 0.417272 -2.786337e-05 9.992309e-01 9.987524e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1048 1052 CB_Lyso_135 CA_Lyso_136 1 0.000000e+00 6.945147e-05 ; 0.450270 -6.945147e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1056 CB_Lyso_135 CB_Lyso_136 1 0.000000e+00 4.348478e-05 ; 0.433040 -4.348478e-05 3.671601e-01 4.825027e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1057 - CB_Lyso_135 OG_Lyso_136 1 0.000000e+00 2.922915e-06 ; 0.345794 -2.922915e-06 1.383100e-04 4.966707e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1058 - CB_Lyso_135 C_Lyso_136 1 0.000000e+00 8.082959e-06 ; 0.376384 -8.082959e-06 2.619200e-04 5.748600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1059 - CB_Lyso_135 ND2_Lyso_140 1 0.000000e+00 7.832536e-06 ; 0.375398 -7.832536e-06 3.053125e-04 6.537825e-04 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1048 1103 + CB_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.925866e-06 ; 0.333979 -1.925866e-06 1.383100e-04 4.966707e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1058 + CB_Lyso_135 C_Lyso_136 1 0.000000e+00 6.432329e-06 ; 0.369287 -6.432329e-06 2.619200e-04 5.748600e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1059 + CB_Lyso_135 O_Lyso_136 1 0.000000e+00 2.064842e-06 ; 0.335924 -2.064842e-06 0.000000e+00 2.783586e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1048 1060 + CB_Lyso_135 N_Lyso_137 1 0.000000e+00 3.130701e-06 ; 0.347779 -3.130701e-06 0.000000e+00 9.174760e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1061 + CB_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.590242e-05 ; 0.414742 -2.590242e-05 0.000000e+00 1.159140e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1062 + CB_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.166804e-05 ; 0.388076 -1.166804e-05 0.000000e+00 6.176214e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1063 + CB_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.430570e-05 ; 0.394723 -1.430570e-05 0.000000e+00 6.955379e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1064 + CB_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.082711e-05 ; 0.385664 -1.082711e-05 0.000000e+00 3.637459e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1065 + CB_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.040269e-06 ; 0.335589 -2.040269e-06 0.000000e+00 1.185943e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1066 + CB_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.642423e-06 ; 0.352194 -3.642423e-06 0.000000e+00 1.478507e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1067 + CB_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.461363e-06 ; 0.350701 -3.461363e-06 0.000000e+00 1.379420e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1068 + CB_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.461363e-06 ; 0.350701 -3.461363e-06 0.000000e+00 1.379420e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1069 + CB_Lyso_135 C_Lyso_137 1 0.000000e+00 3.356125e-06 ; 0.349800 -3.356125e-06 0.000000e+00 1.873227e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1070 + CB_Lyso_135 O_Lyso_137 1 0.000000e+00 2.622016e-06 ; 0.342678 -2.622016e-06 0.000000e+00 2.741200e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1048 1071 + CB_Lyso_135 N_Lyso_138 1 0.000000e+00 3.878963e-06 ; 0.354046 -3.878963e-06 0.000000e+00 2.067490e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1048 1072 + CB_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.425288e-05 ; 0.394601 -1.425288e-05 0.000000e+00 9.708387e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1048 1073 + CB_Lyso_135 CB_Lyso_138 1 0.000000e+00 9.166411e-06 ; 0.380350 -9.166411e-06 0.000000e+00 7.576370e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1048 1074 + CB_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.705787e-06 ; 0.370570 -6.705787e-06 0.000000e+00 2.115572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1075 + CB_Lyso_135 CD1_Lyso_138 1 0.000000e+00 4.311316e-06 ; 0.357178 -4.311316e-06 0.000000e+00 6.353007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1076 + CB_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.482068e-06 ; 0.369524 -6.482068e-06 0.000000e+00 1.679072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1077 + CB_Lyso_135 NE1_Lyso_138 1 0.000000e+00 3.579605e-06 ; 0.351684 -3.579605e-06 0.000000e+00 6.701357e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1048 1078 + CB_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.251812e-06 ; 0.372996 -7.251812e-06 0.000000e+00 3.718527e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1079 + CB_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.284939e-06 ; 0.373137 -7.284939e-06 0.000000e+00 3.847967e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1080 + CB_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.441514e-06 ; 0.373799 -7.441514e-06 0.000000e+00 4.523450e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1081 + CB_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 7.528670e-06 ; 0.374162 -7.528670e-06 0.000000e+00 4.949572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1082 + CB_Lyso_135 CH2_Lyso_138 1 0.000000e+00 7.419863e-06 ; 0.373709 -7.419863e-06 0.000000e+00 4.423415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1083 + CB_Lyso_135 CE1_Lyso_139 1 0.000000e+00 6.661382e-06 ; 0.370365 -6.661382e-06 0.000000e+00 2.020730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1092 + CB_Lyso_135 CE2_Lyso_139 1 0.000000e+00 6.661382e-06 ; 0.370365 -6.661382e-06 0.000000e+00 2.020730e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1093 + CB_Lyso_135 CZ_Lyso_139 1 0.000000e+00 6.778987e-06 ; 0.370906 -6.778987e-06 0.000000e+00 2.281733e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1048 1094 + CB_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.124464e-06 ; 0.347721 -3.124464e-06 0.000000e+00 3.211262e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1048 1095 CG_Lyso_135 O_Lyso_135 1 0.000000e+00 2.977583e-06 ; 0.346329 -2.977583e-06 9.999672e-01 9.672777e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1054 CG_Lyso_135 N_Lyso_136 1 0.000000e+00 4.963719e-05 ; 0.437842 -4.963719e-05 8.475402e-01 9.879051e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1055 CG_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.488931e-04 ; 0.479814 -1.488931e-04 3.079967e-01 7.873506e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1056 CG_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.623747e-04 ; 0.483292 -1.623747e-04 8.170870e-03 1.433302e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1057 + CG_Lyso_135 OG_Lyso_136 1 0.000000e+00 3.207122e-06 ; 0.348479 -3.207122e-06 0.000000e+00 2.853541e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1049 1058 + CG_Lyso_135 C_Lyso_136 1 0.000000e+00 6.253206e-06 ; 0.368419 -6.253206e-06 0.000000e+00 2.403014e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1059 + CG_Lyso_135 O_Lyso_136 1 0.000000e+00 3.297329e-06 ; 0.349285 -3.297329e-06 0.000000e+00 1.813607e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1060 + CG_Lyso_135 N_Lyso_137 1 0.000000e+00 3.009764e-06 ; 0.346639 -3.009764e-06 0.000000e+00 3.801291e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1061 + CG_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.520545e-05 ; 0.413801 -2.520545e-05 0.000000e+00 8.554058e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1062 + CG_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.259483e-05 ; 0.390555 -1.259483e-05 0.000000e+00 4.573982e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1063 + CG_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.447657e-05 ; 0.395114 -1.447657e-05 0.000000e+00 5.141987e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1064 + CG_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.098515e-05 ; 0.386130 -1.098515e-05 0.000000e+00 3.136862e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1065 + CG_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.943656e-06 ; 0.334235 -1.943656e-06 0.000000e+00 9.797367e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1066 + CG_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.337661e-06 ; 0.349639 -3.337661e-06 0.000000e+00 1.211367e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1067 + CG_Lyso_135 NH1_Lyso_137 1 0.000000e+00 2.852244e-06 ; 0.345090 -2.852244e-06 0.000000e+00 1.288268e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1068 + CG_Lyso_135 NH2_Lyso_137 1 0.000000e+00 2.852244e-06 ; 0.345090 -2.852244e-06 0.000000e+00 1.288268e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1049 1069 + CG_Lyso_135 C_Lyso_137 1 0.000000e+00 2.858574e-06 ; 0.345154 -2.858574e-06 0.000000e+00 9.352598e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1070 + CG_Lyso_135 O_Lyso_137 1 0.000000e+00 4.113020e-06 ; 0.355779 -4.113020e-06 0.000000e+00 1.618517e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1049 1071 + CG_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.088309e-05 ; 0.385830 -1.088309e-05 0.000000e+00 5.811875e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1049 1073 + CG_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.840487e-05 ; 0.403098 -1.840487e-05 0.000000e+00 5.063917e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1049 1074 + CG_Lyso_135 CD1_Lyso_138 1 0.000000e+00 7.555347e-06 ; 0.374272 -7.555347e-06 0.000000e+00 5.087853e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1076 + CG_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.848081e-06 ; 0.345048 -2.848081e-06 0.000000e+00 6.331152e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1049 1078 + CG_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.043522e-06 ; 0.372091 -7.043522e-06 0.000000e+00 2.998705e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1079 + CG_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.120687e-06 ; 0.372429 -7.120687e-06 0.000000e+00 3.247500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1080 + CG_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.520472e-06 ; 0.374128 -7.520472e-06 0.000000e+00 4.907837e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1081 + CG_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 7.492692e-06 ; 0.374013 -7.492692e-06 0.000000e+00 4.769007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1082 + CG_Lyso_135 CH2_Lyso_138 1 0.000000e+00 7.480436e-06 ; 0.373962 -7.480436e-06 0.000000e+00 4.709017e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1083 + CG_Lyso_135 CE1_Lyso_139 1 0.000000e+00 6.583072e-06 ; 0.370001 -6.583072e-06 0.000000e+00 1.863712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1092 + CG_Lyso_135 CE2_Lyso_139 1 0.000000e+00 6.583072e-06 ; 0.370001 -6.583072e-06 0.000000e+00 1.863712e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1093 + CG_Lyso_135 CZ_Lyso_139 1 0.000000e+00 6.759290e-06 ; 0.370816 -6.759290e-06 0.000000e+00 2.235780e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1049 1094 + CG_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.193106e-06 ; 0.348352 -3.193106e-06 0.000000e+00 3.773500e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1049 1095 CD_Lyso_135 C_Lyso_135 1 0.000000e+00 7.704407e-06 ; 0.374882 -7.704407e-06 9.896967e-01 9.939599e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1053 CD_Lyso_135 O_Lyso_135 1 0.000000e+00 1.771545e-06 ; 0.331662 -1.771545e-06 3.243919e-01 2.803857e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1054 CD_Lyso_135 N_Lyso_136 1 0.000000e+00 2.252142e-05 ; 0.409936 -2.252142e-05 5.088198e-02 3.037308e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1055 CD_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.630770e-04 ; 0.483466 -1.630770e-04 2.574521e-02 2.522822e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1056 - CD_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.082318e-05 ; 0.385653 -1.082318e-05 4.993650e-04 2.574627e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1057 + CD_Lyso_135 CB_Lyso_136 1 0.000000e+00 8.322572e-06 ; 0.377301 -8.322572e-06 4.993650e-04 2.574627e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1057 + CD_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.823818e-06 ; 0.332467 -1.823818e-06 0.000000e+00 8.740615e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1050 1058 + CD_Lyso_135 C_Lyso_136 1 0.000000e+00 3.790436e-06 ; 0.353365 -3.790436e-06 0.000000e+00 3.523944e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1059 + CD_Lyso_135 O_Lyso_136 1 0.000000e+00 2.672416e-06 ; 0.343222 -2.672416e-06 0.000000e+00 6.078049e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1060 + CD_Lyso_135 N_Lyso_137 1 0.000000e+00 1.245383e-06 ; 0.322064 -1.245383e-06 0.000000e+00 6.551460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1061 + CD_Lyso_135 CA_Lyso_137 1 0.000000e+00 1.842315e-05 ; 0.403132 -1.842315e-05 0.000000e+00 3.006618e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1062 + CD_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.052365e-05 ; 0.384752 -1.052365e-05 0.000000e+00 2.610681e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1063 + CD_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.161781e-05 ; 0.387936 -1.161781e-05 0.000000e+00 3.395225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1064 + CD_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.380660e-05 ; 0.393557 -1.380660e-05 0.000000e+00 2.949185e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1065 + CD_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.567249e-06 ; 0.342076 -2.567249e-06 0.000000e+00 1.169581e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1066 + CD_Lyso_135 CZ_Lyso_137 1 0.000000e+00 4.918729e-06 ; 0.361122 -4.918729e-06 0.000000e+00 1.654147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1067 + CD_Lyso_135 NH1_Lyso_137 1 0.000000e+00 6.796168e-06 ; 0.370984 -6.796168e-06 0.000000e+00 2.018117e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1068 + CD_Lyso_135 NH2_Lyso_137 1 0.000000e+00 6.796168e-06 ; 0.370984 -6.796168e-06 0.000000e+00 2.018117e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1050 1069 + CD_Lyso_135 C_Lyso_137 1 0.000000e+00 7.546133e-06 ; 0.374234 -7.546133e-06 0.000000e+00 5.039660e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1070 + CD_Lyso_135 O_Lyso_137 1 0.000000e+00 2.191318e-06 ; 0.337592 -2.191318e-06 0.000000e+00 1.221460e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1050 1071 + CD_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.236665e-05 ; 0.389961 -1.236665e-05 0.000000e+00 6.568305e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1050 1073 + CD_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.855744e-05 ; 0.403376 -1.855744e-05 0.000000e+00 5.402117e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1074 + CD_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.845526e-06 ; 0.371208 -6.845526e-06 0.000000e+00 2.444072e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1075 + CD_Lyso_135 CD1_Lyso_138 1 0.000000e+00 3.738834e-06 ; 0.352962 -3.738834e-06 0.000000e+00 6.336095e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1076 + CD_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.852844e-06 ; 0.371241 -6.852844e-06 0.000000e+00 2.462617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1077 + CD_Lyso_135 NE1_Lyso_138 1 0.000000e+00 5.683499e-06 ; 0.365498 -5.683499e-06 0.000000e+00 8.536035e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1050 1078 + CD_Lyso_135 CE2_Lyso_138 1 0.000000e+00 7.610060e-06 ; 0.374498 -7.610060e-06 0.000000e+00 5.383670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1079 + CD_Lyso_135 CE3_Lyso_138 1 0.000000e+00 7.609306e-06 ; 0.374494 -7.609306e-06 0.000000e+00 5.379482e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1080 + CD_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 5.226767e-06 ; 0.362955 -5.226767e-06 0.000000e+00 8.360997e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1081 + CD_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 8.301459e-06 ; 0.377221 -8.301459e-06 0.000000e+00 7.524772e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1082 + CD_Lyso_135 CH2_Lyso_138 1 0.000000e+00 6.910647e-06 ; 0.371501 -6.910647e-06 0.000000e+00 8.231822e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1083 + CD_Lyso_135 CB_Lyso_139 1 0.000000e+00 1.626661e-05 ; 0.398971 -1.626661e-05 0.000000e+00 2.046260e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1050 1088 + CD_Lyso_135 CD1_Lyso_139 1 0.000000e+00 6.529504e-06 ; 0.369749 -6.529504e-06 0.000000e+00 1.763392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1090 + CD_Lyso_135 CD2_Lyso_139 1 0.000000e+00 6.529504e-06 ; 0.369749 -6.529504e-06 0.000000e+00 1.763392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1091 + CD_Lyso_135 CE1_Lyso_139 1 0.000000e+00 7.102914e-06 ; 0.372351 -7.102914e-06 0.000000e+00 3.188425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1092 + CD_Lyso_135 CE2_Lyso_139 1 0.000000e+00 7.102914e-06 ; 0.372351 -7.102914e-06 0.000000e+00 3.188425e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1093 + CD_Lyso_135 CZ_Lyso_139 1 0.000000e+00 7.267149e-06 ; 0.373061 -7.267149e-06 0.000000e+00 3.777907e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1050 1094 + CD_Lyso_135 OH_Lyso_139 1 0.000000e+00 3.022092e-06 ; 0.346757 -3.022092e-06 0.000000e+00 5.655295e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1050 1095 + CD_Lyso_135 ND2_Lyso_140 1 0.000000e+00 6.501110e-06 ; 0.369614 -6.501110e-06 0.000000e+00 1.717782e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1050 1103 CE_Lyso_135 C_Lyso_135 1 0.000000e+00 8.671428e-06 ; 0.378594 -8.671428e-06 1.264670e-01 3.338814e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1053 CE_Lyso_135 O_Lyso_135 1 0.000000e+00 5.697898e-07 ; 0.301747 -5.697898e-07 5.510738e-02 5.612213e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1054 CE_Lyso_135 N_Lyso_136 1 0.000000e+00 2.664218e-06 ; 0.343134 -2.664218e-06 1.692355e-03 5.292971e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1055 CE_Lyso_135 CA_Lyso_136 1 0.000000e+00 1.784738e-05 ; 0.402066 -1.784738e-05 3.418995e-03 7.141700e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1056 - CE_Lyso_135 CB_Lyso_136 1 0.000000e+00 1.184721e-05 ; 0.388569 -1.184721e-05 1.808275e-04 1.278265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1057 - CE_Lyso_135 OD1_Lyso_140 1 0.000000e+00 4.096083e-06 ; 0.355656 -4.096083e-06 1.682500e-06 1.260897e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1102 - CE_Lyso_135 ND2_Lyso_140 1 0.000000e+00 1.096960e-05 ; 0.386085 -1.096960e-05 1.963000e-05 2.369865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1051 1103 + CE_Lyso_135 CB_Lyso_136 1 0.000000e+00 6.949541e-06 ; 0.371675 -6.949541e-06 1.808275e-04 1.278265e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1057 + CE_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.974090e-06 ; 0.334668 -1.974090e-06 0.000000e+00 6.986545e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1051 1058 + CE_Lyso_135 C_Lyso_136 1 0.000000e+00 3.111746e-06 ; 0.347603 -3.111746e-06 0.000000e+00 1.835215e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1059 + CE_Lyso_135 O_Lyso_136 1 0.000000e+00 2.019340e-06 ; 0.335300 -2.019340e-06 0.000000e+00 4.229114e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1060 + CE_Lyso_135 N_Lyso_137 1 0.000000e+00 4.123370e-06 ; 0.355853 -4.123370e-06 0.000000e+00 3.194140e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1061 + CE_Lyso_135 CA_Lyso_137 1 0.000000e+00 2.018195e-05 ; 0.406207 -2.018195e-05 0.000000e+00 2.834197e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1062 + CE_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.377914e-05 ; 0.393491 -1.377914e-05 0.000000e+00 2.416105e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1063 + CE_Lyso_135 CG_Lyso_137 1 0.000000e+00 1.184750e-05 ; 0.388570 -1.184750e-05 0.000000e+00 3.005354e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1064 + CE_Lyso_135 CD_Lyso_137 1 0.000000e+00 1.407985e-05 ; 0.394200 -1.407985e-05 0.000000e+00 3.041193e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1065 + CE_Lyso_135 NE_Lyso_137 1 0.000000e+00 2.320750e-06 ; 0.339210 -2.320750e-06 0.000000e+00 1.127831e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1066 + CE_Lyso_135 CZ_Lyso_137 1 0.000000e+00 3.967721e-06 ; 0.354714 -3.967721e-06 0.000000e+00 1.778574e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1067 + CE_Lyso_135 NH1_Lyso_137 1 0.000000e+00 5.713857e-06 ; 0.365660 -5.713857e-06 0.000000e+00 2.121022e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1068 + CE_Lyso_135 NH2_Lyso_137 1 0.000000e+00 5.713857e-06 ; 0.365660 -5.713857e-06 0.000000e+00 2.121022e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1051 1069 + CE_Lyso_135 C_Lyso_137 1 0.000000e+00 7.485946e-06 ; 0.373985 -7.485946e-06 0.000000e+00 4.735895e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1070 + CE_Lyso_135 O_Lyso_137 1 0.000000e+00 3.426943e-06 ; 0.350409 -3.426943e-06 0.000000e+00 9.702422e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1051 1071 + CE_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.406460e-05 ; 0.394164 -1.406460e-05 0.000000e+00 6.897002e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1073 + CE_Lyso_135 CB_Lyso_138 1 0.000000e+00 8.970342e-06 ; 0.379665 -8.970342e-06 0.000000e+00 5.860800e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1074 + CE_Lyso_135 CG_Lyso_138 1 0.000000e+00 6.950148e-06 ; 0.371677 -6.950148e-06 0.000000e+00 2.722995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1075 + CE_Lyso_135 CD1_Lyso_138 1 0.000000e+00 5.106875e-06 ; 0.362254 -5.106875e-06 0.000000e+00 7.983642e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1076 + CE_Lyso_135 CD2_Lyso_138 1 0.000000e+00 6.995550e-06 ; 0.371879 -6.995550e-06 0.000000e+00 2.853735e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1077 + CE_Lyso_135 NE1_Lyso_138 1 0.000000e+00 6.454990e-06 ; 0.369395 -6.454990e-06 0.000000e+00 1.029771e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1051 1078 + CE_Lyso_135 CE2_Lyso_138 1 0.000000e+00 2.837373e-06 ; 0.344940 -2.837373e-06 0.000000e+00 7.083905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1079 + CE_Lyso_135 CE3_Lyso_138 1 0.000000e+00 3.647822e-06 ; 0.352238 -3.647822e-06 0.000000e+00 6.321847e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1080 + CE_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 7.517392e-06 ; 0.374115 -7.517392e-06 0.000000e+00 1.026598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1081 + CE_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 6.873594e-06 ; 0.371335 -6.873594e-06 0.000000e+00 8.954502e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1082 + CE_Lyso_135 CH2_Lyso_138 1 0.000000e+00 6.538878e-06 ; 0.369793 -6.538878e-06 0.000000e+00 9.564327e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1083 + CE_Lyso_135 CA_Lyso_139 1 0.000000e+00 3.414366e-05 ; 0.424400 -3.414366e-05 0.000000e+00 2.326640e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1051 1087 + CE_Lyso_135 CB_Lyso_139 1 0.000000e+00 1.723986e-05 ; 0.400908 -1.723986e-05 0.000000e+00 3.090842e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1051 1088 + CE_Lyso_135 CD1_Lyso_139 1 0.000000e+00 6.815399e-06 ; 0.371072 -6.815399e-06 0.000000e+00 2.369185e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1090 + CE_Lyso_135 CD2_Lyso_139 1 0.000000e+00 6.815399e-06 ; 0.371072 -6.815399e-06 0.000000e+00 2.369185e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1091 + CE_Lyso_135 CE1_Lyso_139 1 0.000000e+00 7.296662e-06 ; 0.373187 -7.296662e-06 0.000000e+00 3.894845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1092 + CE_Lyso_135 CE2_Lyso_139 1 0.000000e+00 7.296662e-06 ; 0.373187 -7.296662e-06 0.000000e+00 3.894845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1093 + CE_Lyso_135 CZ_Lyso_139 1 0.000000e+00 7.444151e-06 ; 0.373810 -7.444151e-06 0.000000e+00 4.535788e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1051 1094 + CE_Lyso_135 OH_Lyso_139 1 0.000000e+00 4.349380e-06 ; 0.357439 -4.349380e-06 0.000000e+00 6.057350e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1051 1095 + CE_Lyso_135 ND2_Lyso_140 1 0.000000e+00 6.812507e-06 ; 0.371058 -6.812507e-06 1.963000e-05 2.369865e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1051 1103 NZ_Lyso_135 C_Lyso_135 1 0.000000e+00 1.316705e-06 ; 0.323562 -1.316705e-06 3.051785e-03 3.298268e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1053 NZ_Lyso_135 O_Lyso_135 1 0.000000e+00 1.000852e-05 ; 0.383146 -1.000852e-05 6.056372e-03 1.616570e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1054 - NZ_Lyso_135 N_Lyso_136 1 0.000000e+00 1.231069e-06 ; 0.321754 -1.231069e-06 4.069775e-04 1.256185e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1055 - NZ_Lyso_135 CA_Lyso_136 1 0.000000e+00 8.660016e-06 ; 0.378553 -8.660016e-06 1.115015e-03 2.601929e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1056 - NZ_Lyso_135 CB_Lyso_136 1 0.000000e+00 6.166403e-06 ; 0.367990 -6.166403e-06 1.686650e-04 7.969630e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1057 - NZ_Lyso_135 ND2_Lyso_140 1 0.000000e+00 3.793829e-06 ; 0.353392 -3.793829e-06 1.089250e-04 2.228065e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1052 1103 + NZ_Lyso_135 N_Lyso_136 1 0.000000e+00 9.397741e-07 ; 0.314595 -9.397741e-07 4.069775e-04 1.256185e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1055 + NZ_Lyso_135 CA_Lyso_136 1 0.000000e+00 8.148772e-06 ; 0.376638 -8.148772e-06 1.115015e-03 2.601929e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1056 + NZ_Lyso_135 CB_Lyso_136 1 0.000000e+00 4.090644e-06 ; 0.355617 -4.090644e-06 1.686650e-04 7.969630e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1057 + NZ_Lyso_135 OG_Lyso_136 1 0.000000e+00 1.347957e-06 ; 0.324195 -1.347957e-06 0.000000e+00 4.706940e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1052 1058 + NZ_Lyso_135 C_Lyso_136 1 0.000000e+00 1.684165e-06 ; 0.330267 -1.684165e-06 0.000000e+00 1.424199e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1059 + NZ_Lyso_135 O_Lyso_136 1 0.000000e+00 3.065236e-06 ; 0.347167 -3.065236e-06 0.000000e+00 2.636380e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1060 + NZ_Lyso_135 N_Lyso_137 1 0.000000e+00 1.643474e-06 ; 0.329595 -1.643474e-06 0.000000e+00 2.600310e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1061 + NZ_Lyso_135 CA_Lyso_137 1 0.000000e+00 9.635858e-06 ; 0.381936 -9.635858e-06 0.000000e+00 1.809179e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1062 + NZ_Lyso_135 CB_Lyso_137 1 0.000000e+00 1.041989e-05 ; 0.384434 -1.041989e-05 0.000000e+00 1.433236e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1063 + NZ_Lyso_135 CG_Lyso_137 1 0.000000e+00 7.537341e-06 ; 0.374198 -7.537341e-06 0.000000e+00 1.775635e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1064 + NZ_Lyso_135 CD_Lyso_137 1 0.000000e+00 7.051148e-06 ; 0.372125 -7.051148e-06 0.000000e+00 1.937799e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1065 + NZ_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.413271e-06 ; 0.325476 -1.413271e-06 0.000000e+00 7.659107e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1066 + NZ_Lyso_135 CZ_Lyso_137 1 0.000000e+00 1.959708e-06 ; 0.334464 -1.959708e-06 0.000000e+00 1.212176e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1067 + NZ_Lyso_135 NH1_Lyso_137 1 0.000000e+00 3.818621e-06 ; 0.353584 -3.818621e-06 0.000000e+00 9.739702e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1068 + NZ_Lyso_135 NH2_Lyso_137 1 0.000000e+00 3.818621e-06 ; 0.353584 -3.818621e-06 0.000000e+00 9.739702e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1052 1069 + NZ_Lyso_135 C_Lyso_137 1 0.000000e+00 2.822851e-06 ; 0.344792 -2.822851e-06 0.000000e+00 2.542740e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1070 + NZ_Lyso_135 O_Lyso_137 1 0.000000e+00 9.741069e-07 ; 0.315537 -9.741069e-07 0.000000e+00 4.632777e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1052 1071 + NZ_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.510791e-05 ; 0.396522 -1.510791e-05 0.000000e+00 4.052810e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1073 + NZ_Lyso_135 CB_Lyso_138 1 0.000000e+00 7.293603e-06 ; 0.373174 -7.293603e-06 0.000000e+00 3.896190e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1074 + NZ_Lyso_135 CG_Lyso_138 1 0.000000e+00 2.721606e-06 ; 0.343744 -2.721606e-06 0.000000e+00 1.970362e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1075 + NZ_Lyso_135 CD1_Lyso_138 1 0.000000e+00 3.119053e-06 ; 0.347671 -3.119053e-06 0.000000e+00 5.362055e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1076 + NZ_Lyso_135 CD2_Lyso_138 1 0.000000e+00 2.784392e-06 ; 0.344398 -2.784392e-06 0.000000e+00 2.307970e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1077 + NZ_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.438921e-06 ; 0.340617 -2.438921e-06 0.000000e+00 7.351783e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1052 1078 + NZ_Lyso_135 CE2_Lyso_138 1 0.000000e+00 3.088458e-06 ; 0.347386 -3.088458e-06 0.000000e+00 4.964345e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1079 + NZ_Lyso_135 CE3_Lyso_138 1 0.000000e+00 3.066959e-06 ; 0.347183 -3.066959e-06 0.000000e+00 4.702657e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1080 + NZ_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 3.360107e-06 ; 0.349835 -3.360107e-06 0.000000e+00 7.565172e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1081 + NZ_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 3.685569e-06 ; 0.352540 -3.685569e-06 0.000000e+00 6.969537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1082 + NZ_Lyso_135 CH2_Lyso_138 1 0.000000e+00 3.596337e-06 ; 0.351821 -3.596337e-06 0.000000e+00 7.578032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1083 + NZ_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.329049e-05 ; 0.392309 -1.329049e-05 0.000000e+00 1.629010e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1052 1087 + NZ_Lyso_135 CB_Lyso_139 1 0.000000e+00 6.873530e-06 ; 0.371334 -6.873530e-06 0.000000e+00 2.524125e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1052 1088 + NZ_Lyso_135 CD1_Lyso_139 1 0.000000e+00 2.751752e-06 ; 0.344060 -2.751752e-06 0.000000e+00 2.125810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1090 + NZ_Lyso_135 CD2_Lyso_139 1 0.000000e+00 2.751752e-06 ; 0.344060 -2.751752e-06 0.000000e+00 2.125810e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1091 + NZ_Lyso_135 CE1_Lyso_139 1 0.000000e+00 2.912040e-06 ; 0.345687 -2.912040e-06 0.000000e+00 3.183247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1092 + NZ_Lyso_135 CE2_Lyso_139 1 0.000000e+00 2.912040e-06 ; 0.345687 -2.912040e-06 0.000000e+00 3.183247e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1093 + NZ_Lyso_135 CZ_Lyso_139 1 0.000000e+00 2.922817e-06 ; 0.345793 -2.922817e-06 0.000000e+00 3.270842e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1052 1094 + NZ_Lyso_135 OH_Lyso_139 1 0.000000e+00 1.330231e-06 ; 0.323838 -1.330231e-06 0.000000e+00 4.252212e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1052 1095 + NZ_Lyso_135 ND2_Lyso_140 1 0.000000e+00 2.769115e-06 ; 0.344240 -2.769115e-06 1.089250e-04 2.228065e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1052 1103 C_Lyso_135 OG_Lyso_136 1 0.000000e+00 8.777538e-06 ; 0.378978 -8.777538e-06 9.884062e-01 7.814048e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1053 1058 C_Lyso_135 O_Lyso_136 1 0.000000e+00 1.787041e-06 ; 0.331903 -1.787041e-06 9.999199e-01 9.134804e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1053 1060 C_Lyso_135 N_Lyso_137 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.463289e-01 9.515936e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1061 C_Lyso_135 CA_Lyso_137 1 0.000000e+00 8.703170e-05 ; 0.458817 -8.703170e-05 2.629007e-01 8.008068e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1062 - C_Lyso_135 NH1_Lyso_137 1 0.000000e+00 9.793762e-07 ; 0.315679 -9.793762e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1068 - C_Lyso_135 NH2_Lyso_137 1 0.000000e+00 9.793762e-07 ; 0.315679 -9.793762e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1069 - C_Lyso_135 CA_Lyso_139 1 0.000000e+00 1.609482e-05 ; 0.398618 -1.609482e-05 3.134600e-04 1.834200e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1087 + C_Lyso_135 CB_Lyso_137 1 0.000000e+00 5.452147e-06 ; 0.364234 -5.452147e-06 0.000000e+00 2.086501e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1063 + C_Lyso_135 CG_Lyso_137 1 0.000000e+00 5.787232e-06 ; 0.366049 -5.787232e-06 0.000000e+00 1.782740e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1064 + C_Lyso_135 CD_Lyso_137 1 0.000000e+00 3.746473e-06 ; 0.353022 -3.746473e-06 0.000000e+00 3.289679e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1065 + C_Lyso_135 NE_Lyso_137 1 0.000000e+00 1.792131e-06 ; 0.331982 -1.792131e-06 0.000000e+00 4.939195e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1066 + C_Lyso_135 CZ_Lyso_137 1 0.000000e+00 2.995287e-06 ; 0.346500 -2.995287e-06 0.000000e+00 3.912137e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1067 + C_Lyso_135 NH1_Lyso_137 1 0.000000e+00 7.482313e-07 ; 0.308676 -7.482313e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1068 + C_Lyso_135 NH2_Lyso_137 1 0.000000e+00 7.482313e-07 ; 0.308676 -7.482313e-07 5.286275e-04 5.930885e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1069 + C_Lyso_135 C_Lyso_137 1 0.000000e+00 1.435815e-06 ; 0.325905 -1.435815e-06 0.000000e+00 3.271966e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1070 + C_Lyso_135 O_Lyso_137 1 0.000000e+00 4.931556e-07 ; 0.298137 -4.931556e-07 0.000000e+00 2.638260e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1053 1071 + C_Lyso_135 N_Lyso_138 1 0.000000e+00 1.686652e-06 ; 0.330308 -1.686652e-06 0.000000e+00 3.125587e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1053 1072 + C_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.530333e-05 ; 0.396947 -1.530333e-05 0.000000e+00 4.454200e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1053 1073 + C_Lyso_135 CB_Lyso_138 1 0.000000e+00 7.315037e-06 ; 0.373266 -7.315037e-06 0.000000e+00 3.969475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1074 + C_Lyso_135 CD1_Lyso_138 1 0.000000e+00 2.976757e-06 ; 0.346321 -2.976757e-06 0.000000e+00 3.733812e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1076 + C_Lyso_135 NE1_Lyso_138 1 0.000000e+00 2.254128e-06 ; 0.338388 -2.254128e-06 0.000000e+00 3.585197e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1053 1078 + C_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 2.744843e-06 ; 0.343988 -2.744843e-06 0.000000e+00 2.082425e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1082 C_Lyso_135 CB_Lyso_139 1 1.014858e-02 9.452591e-05 ; 0.458695 2.723956e-01 2.722900e-01 5.004600e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1053 1088 - C_Lyso_135 CD1_Lyso_139 1 0.000000e+00 4.462696e-06 ; 0.358206 -4.462696e-06 1.319250e-05 2.387500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1090 - C_Lyso_135 CD2_Lyso_139 1 0.000000e+00 4.462696e-06 ; 0.358206 -4.462696e-06 1.319250e-05 2.387500e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1091 - C_Lyso_135 CG_Lyso_140 1 0.000000e+00 2.815978e-06 ; 0.344722 -2.815978e-06 8.335050e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1053 1101 C_Lyso_135 ND2_Lyso_140 1 2.005180e-03 5.494292e-06 ; 0.374076 1.829511e-01 4.870199e-02 1.573125e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1053 1103 O_Lyso_135 O_Lyso_135 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1054 O_Lyso_135 CB_Lyso_136 1 0.000000e+00 2.235015e-06 ; 0.338148 -2.235015e-06 1.000000e+00 9.999292e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1057 @@ -54731,13 +62378,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_135 O_Lyso_136 1 0.000000e+00 4.523540e-06 ; 0.358611 -4.523540e-06 9.539755e-01 9.182715e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1060 O_Lyso_135 N_Lyso_137 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 3.100442e-01 6.871416e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1061 O_Lyso_135 CA_Lyso_137 1 0.000000e+00 3.989978e-05 ; 0.429946 -3.989978e-05 1.212580e-01 5.341018e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1054 1062 - O_Lyso_135 CD_Lyso_137 1 0.000000e+00 2.930934e-06 ; 0.345873 -2.930934e-06 8.462475e-04 7.459087e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1065 - O_Lyso_135 NH1_Lyso_137 1 0.000000e+00 1.828894e-06 ; 0.332544 -1.828894e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1068 - O_Lyso_135 NH2_Lyso_137 1 0.000000e+00 1.828894e-06 ; 0.332544 -1.828894e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1069 - O_Lyso_135 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1071 - O_Lyso_135 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1085 + O_Lyso_135 CB_Lyso_137 1 0.000000e+00 2.496948e-06 ; 0.341285 -2.496948e-06 0.000000e+00 2.196324e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1063 + O_Lyso_135 CG_Lyso_137 1 0.000000e+00 4.236660e-06 ; 0.356658 -4.236660e-06 0.000000e+00 2.120283e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1064 + O_Lyso_135 CD_Lyso_137 1 0.000000e+00 2.766970e-06 ; 0.344218 -2.766970e-06 8.462475e-04 7.459087e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1065 + O_Lyso_135 NE_Lyso_137 1 0.000000e+00 5.927990e-07 ; 0.302744 -5.927990e-07 0.000000e+00 1.930672e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1066 + O_Lyso_135 CZ_Lyso_137 1 0.000000e+00 7.428636e-07 ; 0.308491 -7.428636e-07 0.000000e+00 1.385252e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1067 + O_Lyso_135 NH1_Lyso_137 1 0.000000e+00 1.748878e-06 ; 0.331307 -1.748878e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1068 + O_Lyso_135 NH2_Lyso_137 1 0.000000e+00 1.748878e-06 ; 0.331307 -1.748878e-06 4.840775e-04 6.231972e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1069 + O_Lyso_135 C_Lyso_137 1 0.000000e+00 4.772096e-07 ; 0.297321 -4.772096e-07 0.000000e+00 2.499809e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1070 + O_Lyso_135 O_Lyso_137 1 0.000000e+00 7.123874e-06 ; 0.372443 -7.123874e-06 0.000000e+00 8.772207e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1071 + O_Lyso_135 N_Lyso_138 1 0.000000e+00 2.504948e-07 ; 0.281773 -2.504948e-07 0.000000e+00 5.707360e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1054 1072 + O_Lyso_135 CA_Lyso_138 1 0.000000e+00 1.927830e-06 ; 0.334007 -1.927830e-06 0.000000e+00 8.147897e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1054 1073 + O_Lyso_135 CB_Lyso_138 1 0.000000e+00 1.983873e-06 ; 0.334806 -1.983873e-06 0.000000e+00 6.766027e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1054 1074 + O_Lyso_135 CG_Lyso_138 1 0.000000e+00 8.433504e-07 ; 0.311770 -8.433504e-07 0.000000e+00 1.640612e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1075 + O_Lyso_135 CD1_Lyso_138 1 0.000000e+00 1.684970e-06 ; 0.330280 -1.684970e-06 0.000000e+00 7.598855e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1076 + O_Lyso_135 CD2_Lyso_138 1 0.000000e+00 8.545701e-07 ; 0.312113 -8.545701e-07 0.000000e+00 1.792902e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1077 + O_Lyso_135 NE1_Lyso_138 1 0.000000e+00 1.221377e-06 ; 0.321542 -1.221377e-06 0.000000e+00 7.231542e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1054 1078 + O_Lyso_135 CE2_Lyso_138 1 0.000000e+00 9.533530e-07 ; 0.314971 -9.533530e-07 0.000000e+00 3.917185e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1079 + O_Lyso_135 CE3_Lyso_138 1 0.000000e+00 9.442279e-07 ; 0.314719 -9.442279e-07 0.000000e+00 3.644352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1080 + O_Lyso_135 CZ2_Lyso_138 1 0.000000e+00 9.022898e-07 ; 0.313530 -9.022898e-07 0.000000e+00 2.615298e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1081 + O_Lyso_135 CZ3_Lyso_138 1 0.000000e+00 9.469832e-07 ; 0.314796 -9.469832e-07 0.000000e+00 3.724667e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1082 + O_Lyso_135 CH2_Lyso_138 1 0.000000e+00 8.846723e-07 ; 0.313015 -8.846723e-07 0.000000e+00 2.275032e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1083 + O_Lyso_135 O_Lyso_138 1 0.000000e+00 5.759432e-06 ; 0.365902 -5.759432e-06 0.000000e+00 6.062537e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1054 1085 O_Lyso_135 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1097 - O_Lyso_135 CG_Lyso_140 1 0.000000e+00 1.034487e-06 ; 0.317123 -1.034487e-06 2.789400e-04 8.405750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1054 1101 O_Lyso_135 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1102 O_Lyso_135 ND2_Lyso_140 1 5.730332e-04 6.086814e-07 ; 0.319425 1.348682e-01 1.930720e-02 2.992350e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1054 1103 O_Lyso_135 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1054 1105 @@ -54769,14 +62432,14 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_135 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1054 1283 O_Lyso_135 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1054 1284 N_Lyso_136 CA_Lyso_137 1 0.000000e+00 2.196574e-05 ; 0.409084 -2.196574e-05 1.000000e+00 9.998893e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1055 1062 - N_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.925660e-06 ; 0.333976 -1.925660e-06 2.355225e-04 2.264925e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1067 - N_Lyso_136 NH1_Lyso_137 1 0.000000e+00 1.011312e-06 ; 0.316524 -1.011312e-06 5.213000e-04 1.941425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1068 - N_Lyso_136 NH2_Lyso_137 1 0.000000e+00 1.011312e-06 ; 0.316524 -1.011312e-06 5.213000e-04 1.941425e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1069 - N_Lyso_136 N_Lyso_139 1 0.000000e+00 1.249240e-06 ; 0.322147 -1.249240e-06 8.805000e-05 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1086 + N_Lyso_136 CB_Lyso_137 1 0.000000e+00 3.020971e-06 ; 0.346747 -3.020971e-06 0.000000e+00 1.921504e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1063 + N_Lyso_136 CG_Lyso_137 1 0.000000e+00 2.849694e-06 ; 0.345064 -2.849694e-06 0.000000e+00 1.089486e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1064 + N_Lyso_136 CD_Lyso_137 1 0.000000e+00 4.391895e-06 ; 0.357729 -4.391895e-06 0.000000e+00 5.151172e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1065 + N_Lyso_136 C_Lyso_137 1 0.000000e+00 7.725576e-07 ; 0.309500 -7.725576e-07 0.000000e+00 2.905546e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1070 + N_Lyso_136 O_Lyso_137 1 0.000000e+00 1.947930e-07 ; 0.275929 -1.947930e-07 0.000000e+00 1.161730e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1055 1071 + N_Lyso_136 N_Lyso_138 1 0.000000e+00 9.149974e-07 ; 0.313895 -9.149974e-07 0.000000e+00 1.938717e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1055 1072 N_Lyso_136 CA_Lyso_139 1 1.231819e-02 1.286281e-04 ; 0.467518 2.949158e-01 4.199839e-01 8.567750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1055 1087 N_Lyso_136 CB_Lyso_139 1 4.849034e-03 1.733270e-05 ; 0.391023 3.391441e-01 9.836649e-01 3.802875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1055 1088 - N_Lyso_136 CG_Lyso_140 1 0.000000e+00 1.650243e-06 ; 0.329708 -1.650243e-06 7.778975e-04 3.362500e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1055 1101 - N_Lyso_136 OD1_Lyso_140 1 0.000000e+00 5.979234e-07 ; 0.302961 -5.979234e-07 2.884850e-04 2.548250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1055 1102 N_Lyso_136 ND2_Lyso_140 1 3.123312e-03 1.059809e-05 ; 0.387646 2.301140e-01 1.206941e-01 1.831175e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1055 1103 CA_Lyso_136 CB_Lyso_137 1 0.000000e+00 4.732909e-05 ; 0.436108 -4.732909e-05 9.999952e-01 9.999977e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1063 CA_Lyso_136 CG_Lyso_137 1 0.000000e+00 1.299612e-04 ; 0.474407 -1.299612e-04 3.286772e-01 8.637726e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1064 @@ -54790,15 +62453,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_136 N_Lyso_138 1 0.000000e+00 2.759258e-06 ; 0.344138 -2.759258e-06 1.000000e+00 4.342351e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1072 CA_Lyso_136 CA_Lyso_138 1 0.000000e+00 1.635533e-05 ; 0.399152 -1.635533e-05 1.000000e+00 4.094699e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1073 CA_Lyso_136 CB_Lyso_138 1 6.150248e-03 8.252433e-05 ; 0.487470 1.145891e-01 9.930421e-01 1.094838e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1074 + CA_Lyso_136 CG_Lyso_138 1 0.000000e+00 6.111330e-06 ; 0.367715 -6.111330e-06 0.000000e+00 1.982507e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1075 + CA_Lyso_136 CD1_Lyso_138 1 0.000000e+00 1.078966e-05 ; 0.385553 -1.078966e-05 0.000000e+00 9.023110e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1076 + CA_Lyso_136 CD2_Lyso_138 1 0.000000e+00 6.432851e-06 ; 0.369289 -6.432851e-06 0.000000e+00 2.018340e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1077 + CA_Lyso_136 NE1_Lyso_138 1 0.000000e+00 7.297314e-06 ; 0.373190 -7.297314e-06 0.000000e+00 5.771795e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1056 1078 + CA_Lyso_136 CE2_Lyso_138 1 0.000000e+00 7.357071e-06 ; 0.373444 -7.357071e-06 0.000000e+00 2.859427e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1079 CA_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.273306e-04 ; 0.473599 -1.273306e-04 1.078272e-02 3.032990e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1080 + CA_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 6.489958e-06 ; 0.369562 -6.489958e-06 0.000000e+00 1.679911e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1081 + CA_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.003434e-05 ; 0.383228 -1.003434e-05 0.000000e+00 2.268901e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1082 + CA_Lyso_136 CH2_Lyso_138 1 0.000000e+00 6.388035e-06 ; 0.369074 -6.388035e-06 0.000000e+00 1.292830e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1083 CA_Lyso_136 C_Lyso_138 1 8.974253e-03 1.168877e-04 ; 0.485060 1.722533e-01 7.940298e-01 2.886160e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1084 + CA_Lyso_136 O_Lyso_138 1 0.000000e+00 2.669641e-06 ; 0.343192 -2.669641e-06 0.000000e+00 4.045493e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1056 1085 CA_Lyso_136 N_Lyso_139 1 5.543289e-03 2.764491e-05 ; 0.413340 2.778817e-01 9.979994e-01 4.752050e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1086 CA_Lyso_136 CA_Lyso_139 1 9.754598e-03 1.122900e-04 ; 0.475177 2.118447e-01 1.000000e+00 1.696757e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1087 CA_Lyso_136 CB_Lyso_139 1 4.560801e-03 2.515568e-05 ; 0.420338 2.067218e-01 9.999866e-01 1.872519e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1088 CA_Lyso_136 CG_Lyso_139 1 1.007584e-02 1.492112e-04 ; 0.495549 1.700989e-01 7.432261e-02 2.815847e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1089 - CA_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.036892e-05 ; 0.384277 -1.036892e-05 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1090 - CA_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.036892e-05 ; 0.384277 -1.036892e-05 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1091 + CA_Lyso_136 CD1_Lyso_139 1 0.000000e+00 5.715133e-06 ; 0.365667 -5.715133e-06 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1090 + CA_Lyso_136 CD2_Lyso_139 1 0.000000e+00 5.715133e-06 ; 0.365667 -5.715133e-06 1.398000e-04 6.258327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1091 + CA_Lyso_136 CE1_Lyso_139 1 0.000000e+00 6.069374e-06 ; 0.367504 -6.069374e-06 0.000000e+00 7.842915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1092 + CA_Lyso_136 CE2_Lyso_139 1 0.000000e+00 6.069374e-06 ; 0.367504 -6.069374e-06 0.000000e+00 7.842915e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1093 + CA_Lyso_136 CZ_Lyso_139 1 0.000000e+00 4.634966e-06 ; 0.359339 -4.634966e-06 0.000000e+00 6.386012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1094 + CA_Lyso_136 OH_Lyso_139 1 0.000000e+00 6.818580e-06 ; 0.371086 -6.818580e-06 0.000000e+00 4.955047e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1056 1095 CA_Lyso_136 C_Lyso_139 1 9.235092e-03 1.429399e-04 ; 0.499212 1.491657e-01 2.953348e-02 1.673945e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1056 1096 + CA_Lyso_136 O_Lyso_139 1 0.000000e+00 4.692789e-06 ; 0.359710 -4.692789e-06 0.000000e+00 3.369430e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1056 1097 CA_Lyso_136 N_Lyso_140 1 1.018610e-02 1.102407e-04 ; 0.470315 2.352954e-01 1.333481e-01 1.165125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1056 1098 CA_Lyso_136 CA_Lyso_140 1 3.109194e-02 9.978857e-04 ; 0.563731 2.421893e-01 1.522645e-01 1.281577e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1056 1099 CA_Lyso_136 CB_Lyso_140 1 2.018970e-02 4.286155e-04 ; 0.526207 2.377562e-01 1.402597e-01 1.445477e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1056 1100 @@ -54808,47 +62485,83 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_136 CA_Lyso_137 1 0.000000e+00 1.641627e-05 ; 0.399276 -1.641627e-05 1.000000e+00 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1062 CB_Lyso_136 CB_Lyso_137 1 0.000000e+00 1.391597e-05 ; 0.393815 -1.391597e-05 9.949371e-01 5.751933e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1063 CB_Lyso_136 CG_Lyso_137 1 0.000000e+00 2.028319e-04 ; 0.492336 -2.028319e-04 1.421477e-02 1.608114e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1064 - CB_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.437016e-05 ; 0.394871 -1.437016e-05 2.126000e-04 2.585898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1065 - CB_Lyso_136 NH1_Lyso_137 1 0.000000e+00 6.037485e-06 ; 0.367343 -6.037485e-06 5.365500e-05 3.587737e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1068 - CB_Lyso_136 NH2_Lyso_137 1 0.000000e+00 6.037485e-06 ; 0.367343 -6.037485e-06 5.365500e-05 3.587737e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1069 + CB_Lyso_136 CD_Lyso_137 1 0.000000e+00 9.854466e-06 ; 0.382651 -9.854466e-06 2.126000e-04 2.585898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1065 + CB_Lyso_136 NE_Lyso_137 1 0.000000e+00 4.081725e-06 ; 0.355552 -4.081725e-06 0.000000e+00 2.965960e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1066 + CB_Lyso_136 CZ_Lyso_137 1 0.000000e+00 7.042283e-06 ; 0.372086 -7.042283e-06 0.000000e+00 2.994870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1067 CB_Lyso_136 C_Lyso_137 1 0.000000e+00 2.589565e-06 ; 0.342323 -2.589565e-06 9.990966e-01 6.128259e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1070 - CB_Lyso_136 O_Lyso_137 1 0.000000e+00 3.670840e-06 ; 0.352423 -3.670840e-06 5.647500e-06 2.509323e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1071 + CB_Lyso_136 O_Lyso_137 1 0.000000e+00 1.963485e-06 ; 0.334518 -1.963485e-06 5.647500e-06 2.509323e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1071 CB_Lyso_136 N_Lyso_138 1 8.370025e-04 1.604427e-06 ; 0.352451 1.091625e-01 9.991428e-01 1.222812e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1072 CB_Lyso_136 CA_Lyso_138 1 2.090363e-03 1.121714e-05 ; 0.418418 9.738708e-02 9.997676e-01 1.534751e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1073 CB_Lyso_136 CB_Lyso_138 1 2.087875e-03 8.051264e-06 ; 0.395998 1.353583e-01 9.991295e-01 7.386456e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1074 CB_Lyso_136 CG_Lyso_138 1 4.616443e-03 4.518398e-05 ; 0.462501 1.179154e-01 2.165634e-01 2.239594e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1075 + CB_Lyso_136 CD1_Lyso_138 1 0.000000e+00 7.665667e-06 ; 0.374725 -7.665667e-06 0.000000e+00 7.236259e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1076 CB_Lyso_136 CD2_Lyso_138 1 3.621304e-03 3.642385e-05 ; 0.464608 9.000863e-02 1.370793e-01 2.425338e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1077 + CB_Lyso_136 NE1_Lyso_138 1 0.000000e+00 6.952095e-06 ; 0.371686 -6.952095e-06 0.000000e+00 6.579309e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1057 1078 + CB_Lyso_136 CE2_Lyso_138 1 0.000000e+00 5.222624e-06 ; 0.362931 -5.222624e-06 0.000000e+00 4.026882e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1079 CB_Lyso_136 CE3_Lyso_138 1 4.383852e-03 2.710446e-05 ; 0.428414 1.772601e-01 9.168760e-01 3.026585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1080 + CB_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 5.395172e-06 ; 0.363915 -5.395172e-06 0.000000e+00 2.899851e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1081 CB_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 1.970852e-02 2.492069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1082 + CB_Lyso_136 CH2_Lyso_138 1 0.000000e+00 5.611754e-06 ; 0.365111 -5.611754e-06 0.000000e+00 2.017132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1083 CB_Lyso_136 C_Lyso_138 1 5.082374e-03 3.916502e-05 ; 0.444432 1.648827e-01 8.492701e-01 3.557345e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1084 + CB_Lyso_136 O_Lyso_138 1 0.000000e+00 3.046721e-06 ; 0.346992 -3.046721e-06 0.000000e+00 4.913150e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1085 CB_Lyso_136 N_Lyso_139 1 3.135971e-03 9.273783e-06 ; 0.378862 2.651106e-01 9.801873e-01 5.967432e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1057 1086 CB_Lyso_136 CA_Lyso_139 1 7.234907e-03 6.839004e-05 ; 0.459826 1.913432e-01 9.855673e-01 2.481057e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1087 CB_Lyso_136 CB_Lyso_139 1 3.907732e-03 1.933049e-05 ; 0.412781 1.974907e-01 9.896053e-01 2.213287e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1088 - CB_Lyso_136 CG_Lyso_139 1 0.000000e+00 2.815865e-06 ; 0.344721 -2.815865e-06 1.145132e-03 8.195592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1089 - CB_Lyso_136 CD1_Lyso_139 1 0.000000e+00 7.918967e-06 ; 0.375741 -7.918967e-06 4.762700e-04 1.068108e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1090 - CB_Lyso_136 CD2_Lyso_139 1 0.000000e+00 7.918967e-06 ; 0.375741 -7.918967e-06 4.762700e-04 1.068108e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1091 - CB_Lyso_136 ND2_Lyso_140 1 0.000000e+00 1.041762e-05 ; 0.384427 -1.041762e-05 8.011750e-05 5.467655e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1103 + CB_Lyso_136 CG_Lyso_139 1 0.000000e+00 2.593450e-06 ; 0.342365 -2.593450e-06 1.145132e-03 8.195592e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1089 + CB_Lyso_136 CD1_Lyso_139 1 0.000000e+00 4.569950e-06 ; 0.358916 -4.569950e-06 4.595000e-06 1.038927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1090 + CB_Lyso_136 CD2_Lyso_139 1 0.000000e+00 4.569950e-06 ; 0.358916 -4.569950e-06 4.595000e-06 1.038927e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1091 + CB_Lyso_136 CE1_Lyso_139 1 0.000000e+00 7.284844e-06 ; 0.373137 -7.284844e-06 0.000000e+00 1.164147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1092 + CB_Lyso_136 CE2_Lyso_139 1 0.000000e+00 7.284844e-06 ; 0.373137 -7.284844e-06 0.000000e+00 1.164147e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1093 + CB_Lyso_136 CZ_Lyso_139 1 0.000000e+00 4.344050e-06 ; 0.357403 -4.344050e-06 0.000000e+00 1.043271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1094 + CB_Lyso_136 OH_Lyso_139 1 0.000000e+00 3.979625e-06 ; 0.354803 -3.979625e-06 0.000000e+00 8.499105e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1057 1095 + CB_Lyso_136 C_Lyso_139 1 0.000000e+00 7.169180e-06 ; 0.372640 -7.169180e-06 0.000000e+00 3.414310e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1096 + CB_Lyso_136 O_Lyso_139 1 0.000000e+00 2.373347e-06 ; 0.339844 -2.373347e-06 0.000000e+00 4.600965e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1097 + CB_Lyso_136 CA_Lyso_140 1 0.000000e+00 3.599617e-05 ; 0.426273 -3.599617e-05 0.000000e+00 3.405510e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1057 1099 + CB_Lyso_136 CB_Lyso_140 1 0.000000e+00 1.721026e-05 ; 0.400850 -1.721026e-05 0.000000e+00 3.052317e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1057 1100 + CB_Lyso_136 CG_Lyso_140 1 0.000000e+00 7.026643e-06 ; 0.372017 -7.026643e-06 0.000000e+00 2.946875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1057 1101 + CB_Lyso_136 OD1_Lyso_140 1 0.000000e+00 2.243411e-06 ; 0.338254 -2.243411e-06 0.000000e+00 3.017757e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1057 1102 + CB_Lyso_136 ND2_Lyso_140 1 0.000000e+00 7.621500e-06 ; 0.374544 -7.621500e-06 8.011750e-05 5.467655e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1103 + CB_Lyso_136 NE2_Lyso_141 1 0.000000e+00 6.716691e-06 ; 0.370621 -6.716691e-06 0.000000e+00 2.146452e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1057 1112 OG_Lyso_136 O_Lyso_136 1 0.000000e+00 1.530602e-06 ; 0.327646 -1.530602e-06 9.934007e-01 6.434055e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1060 OG_Lyso_136 N_Lyso_137 1 0.000000e+00 3.572833e-06 ; 0.351629 -3.572833e-06 9.959997e-01 6.806954e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1061 OG_Lyso_136 CA_Lyso_137 1 0.000000e+00 8.063009e-06 ; 0.376306 -8.063009e-06 9.934800e-01 4.858842e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1062 OG_Lyso_136 CB_Lyso_137 1 0.000000e+00 8.694149e-06 ; 0.378677 -8.694149e-06 6.048260e-03 5.217452e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1063 + OG_Lyso_136 CG_Lyso_137 1 0.000000e+00 3.425246e-06 ; 0.350395 -3.425246e-06 0.000000e+00 3.635808e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1064 + OG_Lyso_136 CD_Lyso_137 1 0.000000e+00 2.165664e-06 ; 0.337261 -2.165664e-06 0.000000e+00 1.048753e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1065 + OG_Lyso_136 NE_Lyso_137 1 0.000000e+00 7.114096e-07 ; 0.307381 -7.114096e-07 0.000000e+00 2.328985e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1066 + OG_Lyso_136 CZ_Lyso_137 1 0.000000e+00 1.188927e-06 ; 0.320821 -1.188927e-06 0.000000e+00 1.885775e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1067 OG_Lyso_136 C_Lyso_137 1 1.138856e-03 3.192006e-06 ; 0.375491 1.015814e-01 8.979651e-01 1.271588e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1070 + OG_Lyso_136 O_Lyso_137 1 0.000000e+00 5.399634e-07 ; 0.300398 -5.399634e-07 0.000000e+00 9.841985e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1071 OG_Lyso_136 N_Lyso_138 1 5.906096e-04 5.089081e-07 ; 0.308477 1.713570e-01 9.857354e-01 3.645315e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1072 OG_Lyso_136 CA_Lyso_138 1 1.090181e-03 1.904530e-06 ; 0.347042 1.560090e-01 9.881747e-01 4.909881e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1073 OG_Lyso_136 CB_Lyso_138 1 8.540162e-04 1.019133e-06 ; 0.325682 1.789128e-01 9.890407e-01 3.162607e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1074 OG_Lyso_136 CG_Lyso_138 1 3.073531e-03 1.071983e-05 ; 0.389426 2.203065e-01 6.228699e-01 8.980530e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1075 + OG_Lyso_136 CD1_Lyso_138 1 0.000000e+00 1.653619e-06 ; 0.329764 -1.653619e-06 0.000000e+00 3.245890e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1076 OG_Lyso_136 CD2_Lyso_138 1 2.875653e-03 9.244978e-06 ; 0.384174 2.236182e-01 7.461583e-01 1.009393e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1077 + OG_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.735708e-06 ; 0.331098 -1.735708e-06 0.000000e+00 3.382707e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1058 1078 + OG_Lyso_136 CE2_Lyso_138 1 0.000000e+00 1.054903e-06 ; 0.317639 -1.054903e-06 0.000000e+00 1.873978e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1079 OG_Lyso_136 CE3_Lyso_138 1 9.362679e-04 9.937142e-07 ; 0.319382 2.205356e-01 9.831692e-01 1.411296e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1080 + OG_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 2.092861e-06 ; 0.336301 -2.092861e-06 0.000000e+00 1.451250e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1081 OG_Lyso_136 CZ3_Lyso_138 1 2.548837e-03 9.355033e-06 ; 0.392751 1.736116e-01 3.507799e-01 1.242130e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1082 + OG_Lyso_136 CH2_Lyso_138 1 0.000000e+00 1.856349e-06 ; 0.332957 -1.856349e-06 0.000000e+00 9.421285e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1083 OG_Lyso_136 C_Lyso_138 1 1.536884e-03 2.749485e-06 ; 0.348419 2.147686e-01 9.655485e-01 1.548670e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1084 + OG_Lyso_136 O_Lyso_138 1 0.000000e+00 1.744427e-06 ; 0.331236 -1.744427e-06 0.000000e+00 2.435845e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1085 OG_Lyso_136 N_Lyso_139 1 4.212740e-04 1.451916e-07 ; 0.264787 3.055821e-01 9.818625e-01 2.743530e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1086 OG_Lyso_136 CA_Lyso_139 1 1.577279e-03 2.617990e-06 ; 0.344094 2.375685e-01 9.807201e-01 1.014359e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1087 OG_Lyso_136 CB_Lyso_139 1 6.438032e-04 4.497408e-07 ; 0.297876 2.304008e-01 9.813364e-01 1.165104e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1088 OG_Lyso_136 CG_Lyso_139 1 3.239357e-03 1.333525e-05 ; 0.400335 1.967237e-01 1.640315e-01 3.723172e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1089 - OG_Lyso_136 CD1_Lyso_139 1 0.000000e+00 2.283921e-05 ; 0.410415 -2.283921e-05 1.014611e-02 5.574112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1090 - OG_Lyso_136 CD2_Lyso_139 1 0.000000e+00 2.283921e-05 ; 0.410415 -2.283921e-05 1.014611e-02 5.574112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1091 - OG_Lyso_136 N_Lyso_140 1 0.000000e+00 1.048309e-06 ; 0.317473 -1.048309e-06 3.204500e-05 2.199600e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1058 1098 - OG_Lyso_136 CD_Lyso_150 1 0.000000e+00 2.947755e-06 ; 0.346038 -2.947755e-06 9.274250e-05 0.000000e+00 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1058 1185 + OG_Lyso_136 CD1_Lyso_139 1 0.000000e+00 1.357284e-06 ; 0.324381 -1.357284e-06 0.000000e+00 4.947500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1090 + OG_Lyso_136 CD2_Lyso_139 1 0.000000e+00 1.357284e-06 ; 0.324381 -1.357284e-06 0.000000e+00 4.947500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1091 + OG_Lyso_136 CE1_Lyso_139 1 0.000000e+00 1.321711e-06 ; 0.323664 -1.321711e-06 0.000000e+00 6.218935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1092 + OG_Lyso_136 CE2_Lyso_139 1 0.000000e+00 1.321711e-06 ; 0.323664 -1.321711e-06 0.000000e+00 6.218935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1093 + OG_Lyso_136 CZ_Lyso_139 1 0.000000e+00 8.591738e-07 ; 0.312253 -8.591738e-07 0.000000e+00 5.758527e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1058 1094 + OG_Lyso_136 OH_Lyso_139 1 0.000000e+00 6.035942e-07 ; 0.303200 -6.035942e-07 0.000000e+00 5.429147e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1058 1095 + OG_Lyso_136 O_Lyso_139 1 0.000000e+00 3.989103e-07 ; 0.292914 -3.989103e-07 0.000000e+00 2.730405e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1097 + OG_Lyso_136 CA_Lyso_140 1 0.000000e+00 5.799567e-06 ; 0.366114 -5.799567e-06 0.000000e+00 1.549705e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1058 1099 + OG_Lyso_136 CB_Lyso_140 1 0.000000e+00 2.822459e-06 ; 0.344788 -2.822459e-06 0.000000e+00 1.579037e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1058 1100 + OG_Lyso_136 OD1_Lyso_140 1 0.000000e+00 3.852632e-07 ; 0.292065 -3.852632e-07 0.000000e+00 2.135620e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1058 1102 + OG_Lyso_136 ND2_Lyso_140 1 0.000000e+00 1.271951e-06 ; 0.322631 -1.271951e-06 0.000000e+00 3.044645e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1058 1103 + OG_Lyso_136 NE2_Lyso_141 1 0.000000e+00 1.144707e-06 ; 0.319809 -1.144707e-06 0.000000e+00 1.468212e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1058 1112 C_Lyso_136 CG_Lyso_137 1 0.000000e+00 6.397454e-05 ; 0.447199 -6.397454e-05 9.996939e-01 9.996655e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1064 C_Lyso_136 CD_Lyso_137 1 0.000000e+00 1.795279e-05 ; 0.402264 -1.795279e-05 1.965104e-01 4.323436e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1065 C_Lyso_136 NE_Lyso_137 1 0.000000e+00 1.435248e-06 ; 0.325895 -1.435248e-06 1.065558e-02 2.111187e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1066 @@ -54859,14 +62572,25 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- C_Lyso_136 N_Lyso_138 1 0.000000e+00 8.146939e-07 ; 0.310873 -8.146939e-07 9.999874e-01 9.381788e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1072 C_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.395150e-06 ; 0.350137 -3.395150e-06 1.000000e+00 7.304211e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1073 C_Lyso_136 CB_Lyso_138 1 2.866480e-03 2.242342e-05 ; 0.445546 9.160859e-02 9.155135e-01 1.570704e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1074 - C_Lyso_136 CE3_Lyso_138 1 0.000000e+00 2.182399e-06 ; 0.337477 -2.182399e-06 3.263575e-04 2.451584e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1080 + C_Lyso_136 CG_Lyso_138 1 0.000000e+00 1.415802e-06 ; 0.325524 -1.415802e-06 0.000000e+00 3.216128e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1075 + C_Lyso_136 CD1_Lyso_138 1 0.000000e+00 2.370516e-06 ; 0.339811 -2.370516e-06 0.000000e+00 1.117877e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1076 + C_Lyso_136 CD2_Lyso_138 1 0.000000e+00 1.270866e-06 ; 0.322608 -1.270866e-06 0.000000e+00 1.973243e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1077 + C_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.275346e-06 ; 0.322703 -1.275346e-06 0.000000e+00 4.123983e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1059 1078 + C_Lyso_136 CE2_Lyso_138 1 0.000000e+00 1.233517e-06 ; 0.321807 -1.233517e-06 0.000000e+00 1.782593e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1079 + C_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.592574e-06 ; 0.328732 -1.592574e-06 3.263575e-04 2.451584e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1080 + C_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 3.106692e-06 ; 0.347556 -3.106692e-06 0.000000e+00 5.178790e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1081 + C_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.230066e-06 ; 0.321732 -1.230066e-06 0.000000e+00 1.285322e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1082 + C_Lyso_136 CH2_Lyso_138 1 0.000000e+00 3.003225e-06 ; 0.346576 -3.003225e-06 0.000000e+00 3.991115e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1083 C_Lyso_136 C_Lyso_138 1 3.255919e-03 1.550644e-05 ; 0.410179 1.709130e-01 9.648526e-01 3.598701e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1084 + C_Lyso_136 O_Lyso_138 1 0.000000e+00 5.143231e-07 ; 0.299183 -5.143231e-07 0.000000e+00 3.208225e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1059 1085 C_Lyso_136 N_Lyso_139 1 1.994883e-03 3.477147e-06 ; 0.346911 2.861224e-01 9.999130e-01 4.062982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1086 C_Lyso_136 CA_Lyso_139 1 5.394554e-03 2.783410e-05 ; 0.415691 2.613809e-01 9.999882e-01 6.540967e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1087 C_Lyso_136 CB_Lyso_139 1 3.721001e-03 1.353724e-05 ; 0.392174 2.556993e-01 9.998314e-01 7.295497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1059 1088 - C_Lyso_136 CG_Lyso_139 1 0.000000e+00 4.910035e-06 ; 0.361069 -4.910035e-06 4.277500e-06 2.282175e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1089 - C_Lyso_136 CD1_Lyso_139 1 0.000000e+00 5.056383e-06 ; 0.361954 -5.056383e-06 4.460000e-06 2.171685e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1090 - C_Lyso_136 CD2_Lyso_139 1 0.000000e+00 5.056383e-06 ; 0.361954 -5.056383e-06 4.460000e-06 2.171685e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1091 + C_Lyso_136 CD1_Lyso_139 1 0.000000e+00 2.732219e-06 ; 0.343856 -2.732219e-06 0.000000e+00 2.017280e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1090 + C_Lyso_136 CD2_Lyso_139 1 0.000000e+00 2.732219e-06 ; 0.343856 -2.732219e-06 0.000000e+00 2.017280e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1091 + C_Lyso_136 CE1_Lyso_139 1 0.000000e+00 2.897676e-06 ; 0.345545 -2.897676e-06 0.000000e+00 3.059730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1092 + C_Lyso_136 CE2_Lyso_139 1 0.000000e+00 2.897676e-06 ; 0.345545 -2.897676e-06 0.000000e+00 3.059730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1093 + C_Lyso_136 CZ_Lyso_139 1 0.000000e+00 2.656130e-06 ; 0.343047 -2.656130e-06 0.000000e+00 1.665587e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1094 C_Lyso_136 C_Lyso_139 1 6.610932e-03 4.248598e-05 ; 0.431185 2.571697e-01 2.031371e-01 2.589875e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1059 1096 C_Lyso_136 N_Lyso_140 1 4.058004e-03 1.308849e-05 ; 0.384382 3.145397e-01 6.126731e-01 5.482750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1059 1098 C_Lyso_136 CA_Lyso_140 1 1.286268e-02 1.353537e-04 ; 0.468119 3.055857e-01 5.157041e-01 3.604825e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1059 1099 @@ -54887,7 +62611,15 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 N_Lyso_138 1 0.000000e+00 1.465183e-06 ; 0.326456 -1.465183e-06 9.997747e-01 5.730874e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1072 O_Lyso_136 CA_Lyso_138 1 0.000000e+00 3.442185e-06 ; 0.350539 -3.442185e-06 9.971370e-01 4.182750e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1060 1073 O_Lyso_136 CB_Lyso_138 1 0.000000e+00 1.012118e-05 ; 0.383503 -1.012118e-05 4.803775e-02 1.453612e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1060 1074 - O_Lyso_136 CE3_Lyso_138 1 0.000000e+00 2.015657e-06 ; 0.335249 -2.015657e-06 4.994400e-04 4.036947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1080 + O_Lyso_136 CG_Lyso_138 1 0.000000e+00 7.420870e-07 ; 0.308464 -7.420870e-07 0.000000e+00 7.581572e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1075 + O_Lyso_136 CD1_Lyso_138 1 0.000000e+00 2.098325e-06 ; 0.336374 -2.098325e-06 0.000000e+00 1.358297e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1076 + O_Lyso_136 CD2_Lyso_138 1 0.000000e+00 1.068152e-06 ; 0.317970 -1.068152e-06 0.000000e+00 5.190365e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1077 + O_Lyso_136 NE1_Lyso_138 1 0.000000e+00 1.241012e-06 ; 0.321969 -1.241012e-06 0.000000e+00 8.346702e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1060 1078 + O_Lyso_136 CE2_Lyso_138 1 0.000000e+00 8.980861e-07 ; 0.313408 -8.980861e-07 0.000000e+00 5.064878e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1079 + O_Lyso_136 CE3_Lyso_138 1 0.000000e+00 1.881738e-06 ; 0.333334 -1.881738e-06 4.994400e-04 4.036947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1080 + O_Lyso_136 CZ2_Lyso_138 1 0.000000e+00 9.973774e-07 ; 0.316159 -9.973774e-07 0.000000e+00 2.019148e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1081 + O_Lyso_136 CZ3_Lyso_138 1 0.000000e+00 1.708309e-06 ; 0.330659 -1.708309e-06 0.000000e+00 2.600595e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1082 + O_Lyso_136 CH2_Lyso_138 1 0.000000e+00 1.456100e-06 ; 0.326287 -1.456100e-06 0.000000e+00 1.458636e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1083 O_Lyso_136 C_Lyso_138 1 1.702492e-03 3.768162e-06 ; 0.361000 1.923005e-01 8.662577e-01 2.140902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1084 O_Lyso_136 O_Lyso_138 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.581731e-01 8.430792e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1085 O_Lyso_136 N_Lyso_139 1 5.016845e-04 2.327641e-07 ; 0.278237 2.703245e-01 9.967860e-01 5.489185e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1086 @@ -54896,6 +62628,10 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 CG_Lyso_139 1 2.561035e-03 9.710263e-06 ; 0.394884 1.688652e-01 4.009759e-02 1.555667e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1089 O_Lyso_136 CD1_Lyso_139 1 9.676091e-04 3.272733e-06 ; 0.387438 7.152031e-02 1.795358e-02 4.533753e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1090 O_Lyso_136 CD2_Lyso_139 1 9.676091e-04 3.272733e-06 ; 0.387438 7.152031e-02 1.795358e-02 4.533753e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1091 + O_Lyso_136 CE1_Lyso_139 1 0.000000e+00 8.589756e-07 ; 0.312247 -8.589756e-07 0.000000e+00 6.220342e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1092 + O_Lyso_136 CE2_Lyso_139 1 0.000000e+00 8.589756e-07 ; 0.312247 -8.589756e-07 0.000000e+00 6.220342e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1093 + O_Lyso_136 CZ_Lyso_139 1 0.000000e+00 9.738189e-07 ; 0.315529 -9.738189e-07 0.000000e+00 4.605690e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1094 + O_Lyso_136 OH_Lyso_139 1 0.000000e+00 3.956611e-07 ; 0.292714 -3.956611e-07 0.000000e+00 2.575265e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1060 1095 O_Lyso_136 C_Lyso_139 1 2.295741e-03 3.946744e-06 ; 0.346114 3.338464e-01 8.883302e-01 8.294350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1096 O_Lyso_136 O_Lyso_139 1 4.720083e-03 3.142998e-05 ; 0.433743 1.772128e-01 2.169576e-01 7.168242e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1097 O_Lyso_136 N_Lyso_140 1 5.929304e-04 2.600833e-07 ; 0.275646 3.379364e-01 9.610694e-01 2.033600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1060 1098 @@ -54904,8 +62640,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- O_Lyso_136 CG_Lyso_140 1 1.078179e-03 9.290782e-07 ; 0.308480 3.128020e-01 5.925256e-01 7.629700e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1101 O_Lyso_136 OD1_Lyso_140 1 5.705496e-04 3.092928e-07 ; 0.285548 2.631219e-01 5.018448e-01 3.174440e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1102 O_Lyso_136 ND2_Lyso_140 1 3.754597e-04 1.139118e-07 ; 0.259219 3.093839e-01 5.548077e-01 1.101617e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1060 1103 - O_Lyso_136 C_Lyso_140 1 0.000000e+00 1.182382e-06 ; 0.320674 -1.182382e-06 8.656500e-05 1.563500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1060 1104 - O_Lyso_136 O_Lyso_140 1 0.000000e+00 4.084188e-06 ; 0.355570 -4.084188e-06 1.354475e-04 5.675250e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1060 1105 + O_Lyso_136 O_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1105 O_Lyso_136 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1111 O_Lyso_136 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1114 O_Lyso_136 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1060 1121 @@ -54940,10 +62675,20 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- N_Lyso_137 NH2_Lyso_137 1 5.261847e-04 9.805536e-07 ; 0.350797 7.059032e-02 5.604680e-03 4.915875e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1069 N_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.116796e-06 ; 0.355806 -4.116796e-06 1.000000e+00 9.999605e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1073 N_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.457612e-06 ; 0.358172 -4.457612e-06 8.424218e-01 2.261013e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1074 + N_Lyso_137 CG_Lyso_138 1 0.000000e+00 6.824669e-07 ; 0.306319 -6.824669e-07 0.000000e+00 1.846757e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1075 + N_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.176975e-06 ; 0.320551 -1.176975e-06 0.000000e+00 7.060137e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1076 + N_Lyso_137 CD2_Lyso_138 1 0.000000e+00 5.193032e-07 ; 0.299423 -5.193032e-07 0.000000e+00 8.439570e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1077 + N_Lyso_137 NE1_Lyso_138 1 0.000000e+00 3.747460e-07 ; 0.291392 -3.747460e-07 0.000000e+00 6.720727e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1061 1078 + N_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.568463e-06 ; 0.328314 -1.568463e-06 0.000000e+00 1.871810e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1079 + N_Lyso_137 CE3_Lyso_138 1 0.000000e+00 9.248072e-07 ; 0.314175 -9.248072e-07 0.000000e+00 1.582104e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1080 + N_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.787630e-06 ; 0.331912 -1.787630e-06 0.000000e+00 4.843682e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1082 N_Lyso_137 C_Lyso_138 1 1.595080e-03 8.167627e-06 ; 0.415163 7.787696e-02 2.528907e-01 5.650896e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1084 + N_Lyso_137 O_Lyso_138 1 0.000000e+00 2.514535e-07 ; 0.281863 -2.514535e-07 0.000000e+00 2.482784e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1061 1085 N_Lyso_137 N_Lyso_139 1 3.198967e-03 1.108995e-05 ; 0.389033 2.306905e-01 5.270921e-01 6.223177e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1086 N_Lyso_137 CA_Lyso_139 1 1.014964e-02 1.129866e-04 ; 0.472530 2.279366e-01 3.481474e-01 4.334142e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1087 N_Lyso_137 CB_Lyso_139 1 2.294919e-03 1.862486e-05 ; 0.448285 7.069383e-02 9.725477e-03 2.495310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1088 + N_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.565180e-06 ; 0.328257 -1.565180e-06 0.000000e+00 1.845342e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1092 + N_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.565180e-06 ; 0.328257 -1.565180e-06 0.000000e+00 1.845342e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1061 1093 N_Lyso_137 N_Lyso_140 1 1.159831e-03 4.553070e-06 ; 0.397178 7.386265e-02 5.968945e-03 5.500000e-08 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1061 1098 N_Lyso_137 CA_Lyso_140 1 8.164933e-03 9.016205e-05 ; 0.471895 1.848509e-01 5.051532e-02 8.872750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1061 1099 N_Lyso_137 CB_Lyso_140 1 6.027464e-03 3.655301e-05 ; 0.427036 2.484770e-01 1.718480e-01 1.961950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1061 1100 @@ -54955,12 +62700,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_137 NH1_Lyso_137 1 0.000000e+00 2.055772e-06 ; 0.335800 -2.055772e-06 7.585128e-02 1.975421e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1068 CA_Lyso_137 NH2_Lyso_137 1 0.000000e+00 2.055772e-06 ; 0.335800 -2.055772e-06 7.585128e-02 1.975421e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1069 CA_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.973639e-05 ; 0.437915 -4.973639e-05 1.000000e+00 9.999919e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1074 + CA_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.452052e-05 ; 0.395214 -1.452052e-05 0.000000e+00 6.531392e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1075 + CA_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.638189e-05 ; 0.399206 -1.638189e-05 0.000000e+00 5.285978e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1076 + CA_Lyso_137 CD2_Lyso_138 1 0.000000e+00 1.209346e-05 ; 0.389236 -1.209346e-05 0.000000e+00 2.416065e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1077 + CA_Lyso_137 NE1_Lyso_138 1 0.000000e+00 7.729359e-06 ; 0.374983 -7.729359e-06 0.000000e+00 1.385262e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1062 1078 + CA_Lyso_137 CE2_Lyso_138 1 0.000000e+00 8.759227e-06 ; 0.378912 -8.759227e-06 0.000000e+00 6.939240e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1079 + CA_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.504968e-05 ; 0.396394 -1.504968e-05 0.000000e+00 1.407219e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1080 + CA_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 4.231657e-06 ; 0.356623 -4.231657e-06 0.000000e+00 7.923820e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1081 + CA_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 9.402724e-06 ; 0.381158 -9.402724e-06 0.000000e+00 5.381236e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1082 + CA_Lyso_137 CH2_Lyso_138 1 0.000000e+00 4.705647e-06 ; 0.359792 -4.705647e-06 0.000000e+00 9.749457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1083 CA_Lyso_137 C_Lyso_138 1 0.000000e+00 9.341696e-06 ; 0.380951 -9.341696e-06 9.999932e-01 9.999996e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1084 CA_Lyso_137 O_Lyso_138 1 0.000000e+00 4.714128e-05 ; 0.435963 -4.714128e-05 1.162095e-01 7.039490e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1085 CA_Lyso_137 N_Lyso_139 1 0.000000e+00 3.616470e-06 ; 0.351985 -3.616470e-06 1.000000e+00 4.327813e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1086 CA_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.187936e-05 ; 0.408949 -2.187936e-05 1.000000e+00 4.102449e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1087 CA_Lyso_137 CB_Lyso_139 1 7.939953e-03 1.519419e-04 ; 0.517182 1.037285e-01 8.675014e-01 1.178728e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1088 + CA_Lyso_137 CG_Lyso_139 1 0.000000e+00 5.564006e-06 ; 0.364851 -5.564006e-06 0.000000e+00 1.524904e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1089 + CA_Lyso_137 CD1_Lyso_139 1 0.000000e+00 9.085849e-06 ; 0.380070 -9.085849e-06 0.000000e+00 4.952987e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1090 + CA_Lyso_137 CD2_Lyso_139 1 0.000000e+00 9.085849e-06 ; 0.380070 -9.085849e-06 0.000000e+00 4.952987e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1091 + CA_Lyso_137 CE1_Lyso_139 1 0.000000e+00 9.396292e-06 ; 0.381136 -9.396292e-06 0.000000e+00 4.785833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1092 + CA_Lyso_137 CE2_Lyso_139 1 0.000000e+00 9.396292e-06 ; 0.381136 -9.396292e-06 0.000000e+00 4.785833e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1093 + CA_Lyso_137 CZ_Lyso_139 1 0.000000e+00 8.374357e-06 ; 0.377496 -8.374357e-06 0.000000e+00 2.799104e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1094 + CA_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.916394e-06 ; 0.345730 -2.916394e-06 0.000000e+00 7.295402e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1062 1095 CA_Lyso_137 C_Lyso_139 1 9.988513e-03 1.327951e-04 ; 0.486721 1.878277e-01 7.117413e-01 1.917129e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1096 + CA_Lyso_137 O_Lyso_139 1 0.000000e+00 2.393414e-06 ; 0.340083 -2.393414e-06 0.000000e+00 2.741036e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1097 CA_Lyso_137 N_Lyso_140 1 5.404862e-03 2.414313e-05 ; 0.405821 3.024932e-01 9.991575e-01 2.962830e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1098 CA_Lyso_137 CA_Lyso_140 1 8.622348e-03 8.034301e-05 ; 0.458726 2.313359e-01 9.997601e-01 1.165811e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1099 CA_Lyso_137 CB_Lyso_140 1 3.769060e-03 1.532806e-05 ; 0.399524 2.316962e-01 9.932982e-01 1.150274e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1100 @@ -54968,7 +62730,7 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CA_Lyso_137 OD1_Lyso_140 1 6.964632e-04 5.451186e-07 ; 0.303575 2.224566e-01 3.465834e-01 4.794507e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1102 CA_Lyso_137 ND2_Lyso_140 1 1.026760e-03 1.149194e-06 ; 0.322221 2.293427e-01 6.221848e-01 7.538917e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1062 1103 CA_Lyso_137 C_Lyso_140 1 1.608025e-02 2.166212e-04 ; 0.487792 2.984179e-01 4.492622e-01 8.079625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1062 1104 - CA_Lyso_137 O_Lyso_140 1 0.000000e+00 4.984329e-06 ; 0.361521 -4.984329e-06 4.892025e-04 1.810737e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1105 + CA_Lyso_137 O_Lyso_140 1 0.000000e+00 4.298542e-06 ; 0.357089 -4.298542e-06 4.892025e-04 1.810737e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1062 1105 CA_Lyso_137 N_Lyso_141 1 1.212372e-02 1.112085e-04 ; 0.457527 3.304260e-01 8.317445e-01 2.559250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1062 1106 CA_Lyso_137 CA_Lyso_141 1 3.313005e-02 8.135239e-04 ; 0.539127 3.372981e-01 9.493366e-01 3.904700e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1062 1107 CA_Lyso_137 CB_Lyso_141 1 1.848861e-02 2.531510e-04 ; 0.489117 3.375741e-01 9.543915e-01 4.414075e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1062 1108 @@ -54981,12 +62743,36 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CB_Lyso_137 NH2_Lyso_137 1 0.000000e+00 2.344926e-06 ; 0.339503 -2.344926e-06 4.974080e-01 6.636283e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1069 CB_Lyso_137 CA_Lyso_138 1 0.000000e+00 3.285770e-05 ; 0.423045 -3.285770e-05 9.999928e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1073 CB_Lyso_137 CB_Lyso_138 1 0.000000e+00 2.324214e-05 ; 0.411014 -2.324214e-05 9.022311e-01 5.491637e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1074 + CB_Lyso_137 CG_Lyso_138 1 0.000000e+00 4.638119e-06 ; 0.359359 -4.638119e-06 0.000000e+00 7.877094e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1075 + CB_Lyso_137 CD1_Lyso_138 1 0.000000e+00 7.301726e-06 ; 0.373209 -7.301726e-06 0.000000e+00 9.517379e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1076 + CB_Lyso_137 CD2_Lyso_138 1 0.000000e+00 4.240676e-06 ; 0.356686 -4.240676e-06 0.000000e+00 3.462956e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1077 + CB_Lyso_137 NE1_Lyso_138 1 0.000000e+00 3.371645e-06 ; 0.349935 -3.371645e-06 0.000000e+00 3.421316e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1063 1078 + CB_Lyso_137 CE2_Lyso_138 1 0.000000e+00 3.417938e-06 ; 0.350332 -3.417938e-06 0.000000e+00 1.914808e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1079 + CB_Lyso_137 CE3_Lyso_138 1 0.000000e+00 8.624703e-06 ; 0.378424 -8.624703e-06 0.000000e+00 3.455957e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1080 + CB_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 7.576059e-06 ; 0.374358 -7.576059e-06 0.000000e+00 5.197875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1081 + CB_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 4.493006e-06 ; 0.358408 -4.493006e-06 0.000000e+00 1.482720e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1082 + CB_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.554358e-06 ; 0.374268 -7.554358e-06 0.000000e+00 5.082662e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1083 CB_Lyso_137 C_Lyso_138 1 0.000000e+00 1.039453e-04 ; 0.465658 -1.039453e-04 1.914809e-02 5.564008e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1084 + CB_Lyso_137 O_Lyso_138 1 0.000000e+00 1.947002e-06 ; 0.334283 -1.947002e-06 0.000000e+00 2.431744e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1085 + CB_Lyso_137 N_Lyso_139 1 0.000000e+00 2.990211e-06 ; 0.346451 -2.990211e-06 0.000000e+00 8.436375e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1086 + CB_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.530823e-05 ; 0.413941 -2.530823e-05 0.000000e+00 1.138521e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1087 + CB_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.151308e-05 ; 0.387644 -1.151308e-05 0.000000e+00 6.315042e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1088 + CB_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.752257e-06 ; 0.344065 -2.752257e-06 0.000000e+00 1.317157e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1089 + CB_Lyso_137 CD1_Lyso_139 1 0.000000e+00 5.479014e-06 ; 0.364383 -5.479014e-06 0.000000e+00 3.416995e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1090 + CB_Lyso_137 CD2_Lyso_139 1 0.000000e+00 5.479014e-06 ; 0.364383 -5.479014e-06 0.000000e+00 3.416995e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1091 + CB_Lyso_137 CE1_Lyso_139 1 0.000000e+00 7.244167e-06 ; 0.372963 -7.244167e-06 0.000000e+00 4.305348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1092 + CB_Lyso_137 CE2_Lyso_139 1 0.000000e+00 7.244167e-06 ; 0.372963 -7.244167e-06 0.000000e+00 4.305348e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1093 + CB_Lyso_137 CZ_Lyso_139 1 0.000000e+00 4.959721e-06 ; 0.361372 -4.959721e-06 0.000000e+00 3.467520e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1094 + CB_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.227739e-06 ; 0.338056 -2.227739e-06 0.000000e+00 1.639573e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1063 1095 + CB_Lyso_137 C_Lyso_139 1 0.000000e+00 3.366100e-06 ; 0.349887 -3.366100e-06 0.000000e+00 1.974030e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1096 + CB_Lyso_137 O_Lyso_139 1 0.000000e+00 2.822812e-06 ; 0.344792 -2.822812e-06 0.000000e+00 2.912188e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1097 + CB_Lyso_137 N_Lyso_140 1 0.000000e+00 4.004335e-06 ; 0.354986 -4.004335e-06 0.000000e+00 2.584330e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1063 1098 CB_Lyso_137 CA_Lyso_140 1 9.376623e-03 2.071698e-04 ; 0.529720 1.060978e-01 1.004381e-01 1.303893e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1099 CB_Lyso_137 CB_Lyso_140 1 7.723082e-03 8.732586e-05 ; 0.473760 1.707570e-01 2.918291e-01 1.091735e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1100 CB_Lyso_137 CG_Lyso_140 1 5.313510e-03 4.078784e-05 ; 0.444145 1.730503e-01 1.872302e-01 6.701920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1063 1101 CB_Lyso_137 OD1_Lyso_140 1 1.538685e-03 3.800255e-06 ; 0.367658 1.557494e-01 1.119768e-01 5.591580e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1102 CB_Lyso_137 ND2_Lyso_140 1 2.908879e-03 1.211667e-05 ; 0.401122 1.745854e-01 2.526374e-01 8.779950e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1063 1103 + CB_Lyso_137 O_Lyso_140 1 0.000000e+00 2.097575e-06 ; 0.336364 -2.097575e-06 0.000000e+00 1.879775e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1063 1105 CB_Lyso_137 CA_Lyso_141 1 1.072262e-02 2.594923e-04 ; 0.537820 1.107687e-01 1.214285e-02 9.835425e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1063 1107 CB_Lyso_137 CB_Lyso_141 1 1.552212e-02 2.130166e-04 ; 0.489302 2.827671e-01 3.324345e-01 7.024475e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1108 CB_Lyso_137 CG_Lyso_141 1 9.897650e-03 7.976095e-05 ; 0.447758 3.070534e-01 5.529612e-01 1.501960e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1063 1109 @@ -54999,13 +62785,36 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CG_Lyso_137 N_Lyso_138 1 0.000000e+00 1.161264e-05 ; 0.387922 -1.161264e-05 9.997938e-01 9.922165e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1072 CG_Lyso_137 CA_Lyso_138 1 0.000000e+00 4.989914e-05 ; 0.438034 -4.989914e-05 8.901075e-01 8.169602e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1073 CG_Lyso_137 CB_Lyso_138 1 0.000000e+00 1.111828e-04 ; 0.468277 -1.111828e-04 4.817782e-02 1.567348e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1074 - CG_Lyso_137 C_Lyso_138 1 0.000000e+00 1.264837e-05 ; 0.390694 -1.264837e-05 2.170000e-06 2.490347e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1084 + CG_Lyso_137 CG_Lyso_138 1 0.000000e+00 4.341201e-06 ; 0.357383 -4.341201e-06 0.000000e+00 3.161814e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1075 + CG_Lyso_137 CD1_Lyso_138 1 0.000000e+00 9.822507e-06 ; 0.382547 -9.822507e-06 0.000000e+00 4.751957e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1076 + CG_Lyso_137 CD2_Lyso_138 1 0.000000e+00 4.151454e-06 ; 0.356055 -4.151454e-06 0.000000e+00 1.774031e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1077 + CG_Lyso_137 NE1_Lyso_138 1 0.000000e+00 5.077458e-06 ; 0.362079 -5.077458e-06 0.000000e+00 2.364511e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1064 1078 + CG_Lyso_137 CE2_Lyso_138 1 0.000000e+00 4.066295e-06 ; 0.355440 -4.066295e-06 0.000000e+00 1.396132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1079 + CG_Lyso_137 CE3_Lyso_138 1 0.000000e+00 5.736634e-06 ; 0.365781 -5.736634e-06 0.000000e+00 1.962943e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1080 + CG_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 7.520907e-06 ; 0.374130 -7.520907e-06 0.000000e+00 4.910042e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1081 + CG_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 4.059501e-06 ; 0.355391 -4.059501e-06 0.000000e+00 1.030453e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1082 + CG_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.281781e-06 ; 0.373124 -7.281781e-06 0.000000e+00 3.835437e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1083 + CG_Lyso_137 C_Lyso_138 1 0.000000e+00 6.357212e-06 ; 0.368926 -6.357212e-06 2.170000e-06 2.490347e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1084 + CG_Lyso_137 O_Lyso_138 1 0.000000e+00 3.386450e-06 ; 0.350062 -3.386450e-06 0.000000e+00 1.718123e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1085 + CG_Lyso_137 N_Lyso_139 1 0.000000e+00 3.192478e-06 ; 0.348346 -3.192478e-06 0.000000e+00 4.796999e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1086 + CG_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.653053e-05 ; 0.415571 -2.653053e-05 0.000000e+00 1.031027e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1087 + CG_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.510535e-05 ; 0.396516 -1.510535e-05 0.000000e+00 5.861674e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1088 + CG_Lyso_137 CG_Lyso_139 1 0.000000e+00 3.008962e-06 ; 0.346632 -3.008962e-06 0.000000e+00 1.344491e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1089 + CG_Lyso_137 CD1_Lyso_139 1 0.000000e+00 5.519149e-06 ; 0.364605 -5.519149e-06 0.000000e+00 2.799803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1090 + CG_Lyso_137 CD2_Lyso_139 1 0.000000e+00 5.519149e-06 ; 0.364605 -5.519149e-06 0.000000e+00 2.799803e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1091 + CG_Lyso_137 CE1_Lyso_139 1 0.000000e+00 6.657803e-06 ; 0.370349 -6.657803e-06 0.000000e+00 3.387795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1092 + CG_Lyso_137 CE2_Lyso_139 1 0.000000e+00 6.657803e-06 ; 0.370349 -6.657803e-06 0.000000e+00 3.387795e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1093 + CG_Lyso_137 CZ_Lyso_139 1 0.000000e+00 4.755016e-06 ; 0.360105 -4.755016e-06 0.000000e+00 2.707386e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1094 + CG_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.997199e-06 ; 0.346518 -2.997199e-06 0.000000e+00 1.481853e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1064 1095 + CG_Lyso_137 C_Lyso_139 1 0.000000e+00 3.425631e-06 ; 0.350398 -3.425631e-06 0.000000e+00 1.436823e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1096 + CG_Lyso_137 O_Lyso_139 1 0.000000e+00 3.417040e-06 ; 0.350325 -3.417040e-06 0.000000e+00 2.084800e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1097 + CG_Lyso_137 N_Lyso_140 1 0.000000e+00 3.852921e-06 ; 0.353847 -3.852921e-06 0.000000e+00 1.973852e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1098 CG_Lyso_137 CA_Lyso_140 1 1.129143e-02 2.343193e-04 ; 0.524215 1.360285e-01 1.390754e-01 1.014996e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1099 CG_Lyso_137 CB_Lyso_140 1 6.432506e-03 5.676010e-05 ; 0.454580 1.822457e-01 3.029448e-01 9.085347e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1100 CG_Lyso_137 CG_Lyso_140 1 3.785406e-03 1.896722e-05 ; 0.413665 1.888692e-01 2.090266e-01 5.518570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1101 CG_Lyso_137 OD1_Lyso_140 1 8.480575e-04 9.470268e-07 ; 0.322099 1.898578e-01 2.179176e-01 5.644900e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1102 CG_Lyso_137 ND2_Lyso_140 1 2.192532e-03 7.150426e-06 ; 0.385092 1.680737e-01 2.309247e-01 9.096680e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1064 1103 - CG_Lyso_137 C_Lyso_140 1 0.000000e+00 7.701340e-06 ; 0.374870 -7.701340e-06 3.509400e-04 7.937150e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1064 1104 + CG_Lyso_137 O_Lyso_140 1 0.000000e+00 2.026620e-06 ; 0.335401 -2.026620e-06 0.000000e+00 1.493085e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1064 1105 CG_Lyso_137 N_Lyso_141 1 3.837234e-03 2.950808e-05 ; 0.444277 1.247486e-01 1.589096e-02 1.122675e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1064 1106 CG_Lyso_137 CA_Lyso_141 1 2.197541e-02 3.970633e-04 ; 0.512256 3.040566e-01 5.007509e-01 9.554950e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1064 1107 CG_Lyso_137 CB_Lyso_141 1 7.852352e-03 4.762107e-05 ; 0.427038 3.236983e-01 7.307466e-01 8.468100e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1064 1108 @@ -55018,8 +62827,29 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CD_Lyso_137 N_Lyso_138 1 0.000000e+00 5.070543e-06 ; 0.362038 -5.070543e-06 4.214964e-01 3.265614e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1072 CD_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.999744e-05 ; 0.419846 -2.999744e-05 3.496367e-01 2.737736e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1073 CD_Lyso_137 CB_Lyso_138 1 0.000000e+00 5.385603e-06 ; 0.363862 -5.385603e-06 5.010485e-03 2.624412e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1074 - CD_Lyso_137 C_Lyso_138 1 0.000000e+00 4.146173e-06 ; 0.356017 -4.146173e-06 1.072075e-03 4.218598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1084 - CD_Lyso_137 N_Lyso_140 1 0.000000e+00 4.465362e-06 ; 0.358224 -4.465362e-06 3.536450e-04 9.235825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1098 + CD_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.158460e-06 ; 0.337167 -2.158460e-06 0.000000e+00 7.273277e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1075 + CD_Lyso_137 CD1_Lyso_138 1 0.000000e+00 4.785469e-06 ; 0.360297 -4.785469e-06 0.000000e+00 2.381357e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1076 + CD_Lyso_137 CD2_Lyso_138 1 0.000000e+00 2.516232e-06 ; 0.341504 -2.516232e-06 0.000000e+00 7.906525e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1077 + CD_Lyso_137 NE1_Lyso_138 1 0.000000e+00 4.152402e-06 ; 0.356061 -4.152402e-06 0.000000e+00 1.549518e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1065 1078 + CD_Lyso_137 CE2_Lyso_138 1 0.000000e+00 3.583717e-06 ; 0.351718 -3.583717e-06 0.000000e+00 9.054697e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1079 + CD_Lyso_137 CE3_Lyso_138 1 0.000000e+00 4.729598e-06 ; 0.359944 -4.729598e-06 0.000000e+00 1.276999e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1080 + CD_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 3.560633e-06 ; 0.351529 -3.560633e-06 0.000000e+00 5.851150e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1081 + CD_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 5.058692e-06 ; 0.361968 -5.058692e-06 0.000000e+00 9.856265e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1082 + CD_Lyso_137 CH2_Lyso_138 1 0.000000e+00 7.629988e-06 ; 0.374579 -7.629988e-06 0.000000e+00 5.495637e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1083 + CD_Lyso_137 C_Lyso_138 1 0.000000e+00 3.859935e-06 ; 0.353901 -3.859935e-06 1.072075e-03 4.218598e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1084 + CD_Lyso_137 O_Lyso_138 1 0.000000e+00 2.241358e-06 ; 0.338228 -2.241358e-06 0.000000e+00 5.938581e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1065 1085 + CD_Lyso_137 N_Lyso_139 1 0.000000e+00 1.482729e-06 ; 0.326780 -1.482729e-06 0.000000e+00 8.572272e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1065 1086 + CD_Lyso_137 CA_Lyso_139 1 0.000000e+00 1.944168e-05 ; 0.404944 -1.944168e-05 0.000000e+00 3.615090e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1087 + CD_Lyso_137 CB_Lyso_139 1 0.000000e+00 1.277667e-05 ; 0.391022 -1.277667e-05 0.000000e+00 3.587545e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1088 + CD_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.310162e-06 ; 0.339081 -2.310162e-06 0.000000e+00 8.206537e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1089 + CD_Lyso_137 CD1_Lyso_139 1 0.000000e+00 4.839601e-06 ; 0.360635 -4.839601e-06 0.000000e+00 1.881475e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1090 + CD_Lyso_137 CD2_Lyso_139 1 0.000000e+00 4.839601e-06 ; 0.360635 -4.839601e-06 0.000000e+00 1.881475e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1091 + CD_Lyso_137 CE1_Lyso_139 1 0.000000e+00 6.631513e-06 ; 0.370227 -6.631513e-06 0.000000e+00 2.828788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1092 + CD_Lyso_137 CE2_Lyso_139 1 0.000000e+00 6.631513e-06 ; 0.370227 -6.631513e-06 0.000000e+00 2.828788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1093 + CD_Lyso_137 CZ_Lyso_139 1 0.000000e+00 5.058692e-06 ; 0.361968 -5.058692e-06 0.000000e+00 2.662652e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1094 + CD_Lyso_137 OH_Lyso_139 1 0.000000e+00 4.042816e-06 ; 0.355269 -4.042816e-06 0.000000e+00 2.123181e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1065 1095 + CD_Lyso_137 C_Lyso_139 1 0.000000e+00 2.486399e-06 ; 0.341165 -2.486399e-06 0.000000e+00 7.689110e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1096 + CD_Lyso_137 O_Lyso_139 1 0.000000e+00 2.866832e-06 ; 0.345237 -2.866832e-06 0.000000e+00 1.561441e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1065 1097 CD_Lyso_137 CA_Lyso_140 1 1.123385e-02 1.876661e-04 ; 0.505603 1.681170e-01 2.664704e-01 1.048817e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1065 1099 CD_Lyso_137 CB_Lyso_140 1 4.053241e-03 2.261154e-05 ; 0.421135 1.816414e-01 3.161975e-01 9.593710e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1065 1100 CD_Lyso_137 CG_Lyso_140 1 1.981054e-03 5.725307e-06 ; 0.377413 1.713696e-01 2.036778e-01 7.530312e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1065 1101 @@ -55037,14 +62867,33 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- NE_Lyso_137 O_Lyso_137 1 4.570647e-04 4.494868e-07 ; 0.315348 1.161926e-01 1.710589e-01 1.828637e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1071 NE_Lyso_137 N_Lyso_138 1 0.000000e+00 3.259352e-07 ; 0.288023 -3.259352e-07 4.294572e-03 1.548086e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1066 1072 NE_Lyso_137 CA_Lyso_138 1 0.000000e+00 5.477780e-06 ; 0.364377 -5.477780e-06 6.296962e-03 1.324500e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1073 - NE_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.066441e-06 ; 0.355441 -4.066441e-06 1.153120e-03 2.309917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1074 + NE_Lyso_137 CB_Lyso_138 1 0.000000e+00 3.941262e-06 ; 0.354516 -3.941262e-06 1.153120e-03 2.309917e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1074 + NE_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.048805e-06 ; 0.317486 -1.048805e-06 0.000000e+00 5.845865e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1076 + NE_Lyso_137 NE1_Lyso_138 1 0.000000e+00 8.181540e-07 ; 0.310983 -8.181540e-07 0.000000e+00 5.829685e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1066 1078 + NE_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.642717e-06 ; 0.329582 -1.642717e-06 0.000000e+00 2.583200e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1079 + NE_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.619394e-06 ; 0.329190 -1.619394e-06 0.000000e+00 2.334620e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1080 + NE_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.565157e-06 ; 0.328256 -1.565157e-06 0.000000e+00 1.845160e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1081 + NE_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.632979e-06 ; 0.329419 -1.632979e-06 0.000000e+00 2.476340e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1082 + NE_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.530382e-06 ; 0.327642 -1.530382e-06 0.000000e+00 1.586780e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1083 + NE_Lyso_137 C_Lyso_138 1 0.000000e+00 1.711591e-06 ; 0.330712 -1.711591e-06 0.000000e+00 3.482710e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1084 + NE_Lyso_137 O_Lyso_138 1 0.000000e+00 4.020070e-07 ; 0.293102 -4.020070e-07 0.000000e+00 1.435443e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1085 + NE_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.640758e-06 ; 0.342882 -2.640758e-06 0.000000e+00 7.241557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1087 + NE_Lyso_137 CB_Lyso_139 1 0.000000e+00 2.875002e-06 ; 0.345318 -2.875002e-06 0.000000e+00 1.256191e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1088 + NE_Lyso_137 CG_Lyso_139 1 0.000000e+00 1.594107e-06 ; 0.328758 -1.594107e-06 0.000000e+00 2.092067e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1089 + NE_Lyso_137 CD1_Lyso_139 1 0.000000e+00 6.745334e-07 ; 0.306020 -6.745334e-07 0.000000e+00 6.224365e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1090 + NE_Lyso_137 CD2_Lyso_139 1 0.000000e+00 6.745334e-07 ; 0.306020 -6.745334e-07 0.000000e+00 6.224365e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1091 + NE_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.247669e-06 ; 0.322113 -1.247669e-06 0.000000e+00 1.005443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1092 + NE_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.247669e-06 ; 0.322113 -1.247669e-06 0.000000e+00 1.005443e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1093 + NE_Lyso_137 CZ_Lyso_139 1 0.000000e+00 8.603654e-07 ; 0.312289 -8.603654e-07 0.000000e+00 8.065917e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1094 + NE_Lyso_137 OH_Lyso_139 1 0.000000e+00 5.437806e-07 ; 0.300574 -5.437806e-07 0.000000e+00 7.745747e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1066 1095 + NE_Lyso_137 C_Lyso_139 1 0.000000e+00 1.512737e-06 ; 0.327326 -1.512737e-06 0.000000e+00 1.469855e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1096 + NE_Lyso_137 O_Lyso_139 1 0.000000e+00 5.718654e-07 ; 0.301838 -5.718654e-07 0.000000e+00 5.045047e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1097 NE_Lyso_137 CA_Lyso_140 1 4.004377e-03 3.777778e-05 ; 0.459674 1.061142e-01 1.890195e-02 2.453090e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1099 NE_Lyso_137 CB_Lyso_140 1 2.475424e-03 9.004891e-06 ; 0.392167 1.701222e-01 7.519723e-02 2.847710e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1100 NE_Lyso_137 CG_Lyso_140 1 8.732158e-04 1.552287e-06 ; 0.348050 1.228036e-01 2.201256e-02 2.072068e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1101 NE_Lyso_137 OD1_Lyso_140 1 3.498453e-04 1.469615e-07 ; 0.273666 2.082037e-01 1.369423e-01 2.492212e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1102 NE_Lyso_137 ND2_Lyso_140 1 5.214382e-04 9.577119e-07 ; 0.349949 7.097588e-02 1.780278e-02 4.543017e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1066 1103 NE_Lyso_137 C_Lyso_140 1 1.395821e-03 5.766601e-06 ; 0.400573 8.446556e-02 7.319912e-03 5.490750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1066 1104 - NE_Lyso_137 O_Lyso_140 1 0.000000e+00 7.821424e-07 ; 0.309818 -7.821424e-07 2.341500e-05 4.316375e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1066 1105 NE_Lyso_137 N_Lyso_141 1 1.281948e-03 3.440593e-06 ; 0.372787 1.194118e-01 1.434006e-02 3.381500e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1066 1106 NE_Lyso_137 CA_Lyso_141 1 5.648072e-03 3.202391e-05 ; 0.422275 2.490383e-01 1.737143e-01 3.673075e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1066 1107 NE_Lyso_137 CB_Lyso_141 1 2.442351e-03 5.541908e-06 ; 0.362500 2.690895e-01 2.555070e-01 3.634200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1066 1108 @@ -55056,6 +62905,25 @@ CD2_Lyso_133 CB_Lyso_153 1 4.989670e-03 2.125707e-05 ; 0.402629 2.928062e- CZ_Lyso_137 O_Lyso_137 1 9.047917e-04 1.272962e-06 ; 0.334743 1.607762e-01 1.054594e-01 4.780607e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1071 CZ_Lyso_137 N_Lyso_138 1 0.000000e+00 1.569943e-06 ; 0.328340 -1.569943e-06 3.523663e-03 4.606962e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1067 1072 CZ_Lyso_137 CA_Lyso_138 1 0.000000e+00 1.749068e-06 ; 0.331309 -1.749068e-06 5.828452e-03 7.555380e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1073 + CZ_Lyso_137 CD1_Lyso_138 1 0.000000e+00 3.071398e-06 ; 0.347225 -3.071398e-06 0.000000e+00 4.738460e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1076 + CZ_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.270424e-06 ; 0.322599 -1.270424e-06 0.000000e+00 5.946112e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1067 1078 + CZ_Lyso_137 CE2_Lyso_138 1 0.000000e+00 2.907098e-06 ; 0.345638 -2.907098e-06 0.000000e+00 3.133182e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1079 + CZ_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.826065e-06 ; 0.344825 -2.826065e-06 0.000000e+00 2.554942e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1080 + CZ_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 2.920062e-06 ; 0.345766 -2.920062e-06 0.000000e+00 3.237135e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1081 + CZ_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 2.914885e-06 ; 0.345715 -2.914885e-06 0.000000e+00 3.195210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1082 + CZ_Lyso_137 CH2_Lyso_138 1 0.000000e+00 2.779746e-06 ; 0.344350 -2.779746e-06 0.000000e+00 2.273705e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1083 + CZ_Lyso_137 C_Lyso_138 1 0.000000e+00 2.833848e-06 ; 0.344904 -2.833848e-06 0.000000e+00 2.605500e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1084 + CZ_Lyso_137 O_Lyso_138 1 0.000000e+00 4.772759e-07 ; 0.297325 -4.772759e-07 0.000000e+00 9.600880e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1085 + CZ_Lyso_137 CA_Lyso_139 1 0.000000e+00 4.552752e-06 ; 0.358803 -4.552752e-06 0.000000e+00 7.464850e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1087 + CZ_Lyso_137 CB_Lyso_139 1 0.000000e+00 4.433041e-06 ; 0.358007 -4.433041e-06 0.000000e+00 1.343427e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1067 1088 + CZ_Lyso_137 CG_Lyso_139 1 0.000000e+00 2.940068e-06 ; 0.345963 -2.940068e-06 0.000000e+00 3.404362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1089 + CZ_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.224716e-06 ; 0.321615 -1.224716e-06 0.000000e+00 7.804402e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1090 + CZ_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.224716e-06 ; 0.321615 -1.224716e-06 0.000000e+00 7.804402e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1091 + CZ_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.702260e-06 ; 0.330561 -1.702260e-06 0.000000e+00 1.174140e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1092 + CZ_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.702260e-06 ; 0.330561 -1.702260e-06 0.000000e+00 1.174140e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1093 + CZ_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.279150e-06 ; 0.322783 -1.279150e-06 0.000000e+00 9.973275e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1094 + CZ_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.251615e-06 ; 0.322198 -1.251615e-06 0.000000e+00 1.165310e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1067 1095 + CZ_Lyso_137 O_Lyso_139 1 0.000000e+00 9.520363e-07 ; 0.314935 -9.520363e-07 0.000000e+00 3.876590e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1067 1097 CZ_Lyso_137 CA_Lyso_140 1 6.661692e-03 6.277783e-05 ; 0.459590 1.767270e-01 9.546996e-02 3.183937e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1067 1099 CZ_Lyso_137 CB_Lyso_140 1 1.928929e-03 4.903453e-06 ; 0.369429 1.897014e-01 1.540168e-01 4.001645e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1067 1100 CZ_Lyso_137 CG_Lyso_140 1 2.714815e-03 9.280522e-06 ; 0.388125 1.985400e-01 1.430508e-01 3.135430e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1067 1101 @@ -55074,10 +62942,24 @@ NH1_Lyso_137 C_Lyso_137 1 8.789841e-04 2.025454e-06 ; 0.363432 9.536294e- NH1_Lyso_137 O_Lyso_137 1 5.589893e-04 4.579266e-07 ; 0.305890 1.705891e-01 1.005941e-01 3.775412e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1071 NH1_Lyso_137 N_Lyso_138 1 0.000000e+00 6.037665e-07 ; 0.303207 -6.037665e-07 2.460297e-03 6.372475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1068 1072 NH1_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.954155e-06 ; 0.346101 -2.954155e-06 5.391862e-03 8.422125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1073 -NH1_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.734101e-06 ; 0.331072 -1.734101e-06 5.406700e-04 5.005825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1075 -NH1_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.898412e-06 ; 0.333579 -1.898412e-06 5.905150e-04 3.209897e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1076 -NH1_Lyso_137 C_Lyso_138 1 0.000000e+00 2.961769e-06 ; 0.346175 -2.961769e-06 7.085000e-06 3.881312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1084 -NH1_Lyso_137 N_Lyso_140 1 0.000000e+00 1.048870e-06 ; 0.317488 -1.048870e-06 3.937025e-04 2.625450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1068 1098 +NH1_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.686960e-06 ; 0.330313 -1.686960e-06 0.000000e+00 3.129770e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1076 +NH1_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.309105e-06 ; 0.323406 -1.309105e-06 0.000000e+00 3.602855e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1068 1078 +NH1_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.601150e-06 ; 0.328879 -1.601150e-06 0.000000e+00 2.156972e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1079 +NH1_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.584636e-06 ; 0.328595 -1.584636e-06 0.000000e+00 2.007857e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1080 +NH1_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.616039e-06 ; 0.329133 -1.616039e-06 0.000000e+00 2.300890e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1081 +NH1_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.667124e-06 ; 0.329987 -1.667124e-06 0.000000e+00 2.871705e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1082 +NH1_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.601652e-06 ; 0.328887 -1.601652e-06 0.000000e+00 2.161677e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1083 +NH1_Lyso_137 O_Lyso_138 1 0.000000e+00 5.777867e-07 ; 0.302098 -5.777867e-07 0.000000e+00 5.469160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1085 +NH1_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.115773e-06 ; 0.347641 -3.115773e-06 0.000000e+00 7.258502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1087 +NH1_Lyso_137 CB_Lyso_139 1 0.000000e+00 3.753346e-06 ; 0.353076 -3.753346e-06 0.000000e+00 1.278800e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1068 1088 +NH1_Lyso_137 CG_Lyso_139 1 0.000000e+00 6.552230e-07 ; 0.305281 -6.552230e-07 0.000000e+00 6.084943e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1089 +NH1_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1090 +NH1_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1091 +NH1_Lyso_137 CE1_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1092 +NH1_Lyso_137 CE2_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1093 +NH1_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.221855e-06 ; 0.321552 -1.221855e-06 0.000000e+00 8.335077e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1094 +NH1_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.525528e-06 ; 0.327556 -1.525528e-06 0.000000e+00 9.593592e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1068 1095 +NH1_Lyso_137 O_Lyso_139 1 0.000000e+00 5.267140e-07 ; 0.299777 -5.267140e-07 0.000000e+00 2.726190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1097 NH1_Lyso_137 CA_Lyso_140 1 1.976915e-03 8.781536e-06 ; 0.405444 1.112617e-01 3.876144e-02 4.556055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1068 1099 NH1_Lyso_137 CB_Lyso_140 1 7.059692e-04 9.027579e-07 ; 0.329456 1.380194e-01 6.497654e-02 4.563857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1068 1100 NH1_Lyso_137 CG_Lyso_140 1 3.999651e-04 4.252521e-07 ; 0.319475 9.404541e-02 3.256636e-02 5.331315e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1101 @@ -55092,14 +62974,29 @@ NH1_Lyso_137 CG_Lyso_141 1 1.298874e-03 1.642935e-06 ; 0.328858 2.567167e- NH1_Lyso_137 CD_Lyso_141 1 9.426464e-04 8.603011e-07 ; 0.311447 2.582184e-01 4.387844e-01 3.050192e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1068 1110 NH1_Lyso_137 OE1_Lyso_141 1 2.554774e-04 7.888510e-08 ; 0.259980 2.068474e-01 1.357600e-01 2.536027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1068 1111 NH1_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e-01 2.303394e-01 3.773402e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1068 1112 +NH1_Lyso_137 CG2_Lyso_142 1 0.000000e+00 2.796362e-06 ; 0.344521 -2.796362e-06 0.000000e+00 1.636752e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1068 1119 NH2_Lyso_137 C_Lyso_137 1 8.789841e-04 2.025454e-06 ; 0.363432 9.536294e-02 3.860622e-02 6.161860e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1070 NH2_Lyso_137 O_Lyso_137 1 5.589893e-04 4.579266e-07 ; 0.305890 1.705891e-01 1.005941e-01 3.775412e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1071 NH2_Lyso_137 N_Lyso_138 1 0.000000e+00 6.037665e-07 ; 0.303207 -6.037665e-07 2.460297e-03 6.372475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1069 1072 NH2_Lyso_137 CA_Lyso_138 1 0.000000e+00 2.954155e-06 ; 0.346101 -2.954155e-06 5.391862e-03 8.422125e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1073 -NH2_Lyso_137 CG_Lyso_138 1 0.000000e+00 1.734101e-06 ; 0.331072 -1.734101e-06 5.406700e-04 5.005825e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1075 -NH2_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.898412e-06 ; 0.333579 -1.898412e-06 5.905150e-04 3.209897e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1076 -NH2_Lyso_137 C_Lyso_138 1 0.000000e+00 2.961769e-06 ; 0.346175 -2.961769e-06 7.085000e-06 3.881312e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1084 -NH2_Lyso_137 N_Lyso_140 1 0.000000e+00 1.048870e-06 ; 0.317488 -1.048870e-06 3.937025e-04 2.625450e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1069 1098 +NH2_Lyso_137 CD1_Lyso_138 1 0.000000e+00 1.686960e-06 ; 0.330313 -1.686960e-06 0.000000e+00 3.129770e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1076 +NH2_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.309105e-06 ; 0.323406 -1.309105e-06 0.000000e+00 3.602855e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1069 1078 +NH2_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.601150e-06 ; 0.328879 -1.601150e-06 0.000000e+00 2.156972e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1079 +NH2_Lyso_137 CE3_Lyso_138 1 0.000000e+00 1.584636e-06 ; 0.328595 -1.584636e-06 0.000000e+00 2.007857e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1080 +NH2_Lyso_137 CZ2_Lyso_138 1 0.000000e+00 1.616039e-06 ; 0.329133 -1.616039e-06 0.000000e+00 2.300890e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1081 +NH2_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 1.667124e-06 ; 0.329987 -1.667124e-06 0.000000e+00 2.871705e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1082 +NH2_Lyso_137 CH2_Lyso_138 1 0.000000e+00 1.601652e-06 ; 0.328887 -1.601652e-06 0.000000e+00 2.161677e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1083 +NH2_Lyso_137 O_Lyso_138 1 0.000000e+00 5.777867e-07 ; 0.302098 -5.777867e-07 0.000000e+00 5.469160e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1085 +NH2_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.115773e-06 ; 0.347641 -3.115773e-06 0.000000e+00 7.258502e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1087 +NH2_Lyso_137 CB_Lyso_139 1 0.000000e+00 3.753346e-06 ; 0.353076 -3.753346e-06 0.000000e+00 1.278800e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1069 1088 +NH2_Lyso_137 CG_Lyso_139 1 0.000000e+00 6.552230e-07 ; 0.305281 -6.552230e-07 0.000000e+00 6.084943e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1089 +NH2_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1090 +NH2_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.470727e-06 ; 0.326559 -1.470727e-06 0.000000e+00 5.785697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1091 +NH2_Lyso_137 CE1_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1092 +NH2_Lyso_137 CE2_Lyso_139 1 0.000000e+00 2.075952e-06 ; 0.336074 -2.075952e-06 0.000000e+00 8.495875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1093 +NH2_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.221855e-06 ; 0.321552 -1.221855e-06 0.000000e+00 8.335077e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1094 +NH2_Lyso_137 OH_Lyso_139 1 0.000000e+00 1.525528e-06 ; 0.327556 -1.525528e-06 0.000000e+00 9.593592e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1069 1095 +NH2_Lyso_137 O_Lyso_139 1 0.000000e+00 5.267140e-07 ; 0.299777 -5.267140e-07 0.000000e+00 2.726190e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1097 NH2_Lyso_137 CA_Lyso_140 1 1.976915e-03 8.781536e-06 ; 0.405444 1.112617e-01 3.876144e-02 4.556055e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1069 1099 NH2_Lyso_137 CB_Lyso_140 1 7.059692e-04 9.027579e-07 ; 0.329456 1.380194e-01 6.497654e-02 4.563857e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1069 1100 NH2_Lyso_137 CG_Lyso_140 1 3.999651e-04 4.252521e-07 ; 0.319475 9.404541e-02 3.256636e-02 5.331315e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1101 @@ -55114,12 +63011,26 @@ NH2_Lyso_137 CG_Lyso_141 1 1.298874e-03 1.642935e-06 ; 0.328858 2.567167e- NH2_Lyso_137 CD_Lyso_141 1 9.426464e-04 8.603011e-07 ; 0.311447 2.582184e-01 4.387844e-01 3.050192e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1069 1110 NH2_Lyso_137 OE1_Lyso_141 1 2.554774e-04 7.888510e-08 ; 0.259980 2.068474e-01 1.357600e-01 2.536027e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1069 1111 NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e-01 2.303394e-01 3.773402e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1069 1112 +NH2_Lyso_137 CG2_Lyso_142 1 0.000000e+00 2.796362e-06 ; 0.344521 -2.796362e-06 0.000000e+00 1.636752e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1069 1119 C_Lyso_137 CG_Lyso_138 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 3.306956e-01 9.476916e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1075 + C_Lyso_137 CD1_Lyso_138 1 0.000000e+00 5.463682e-06 ; 0.364298 -5.463682e-06 0.000000e+00 6.686214e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1076 + C_Lyso_137 CD2_Lyso_138 1 0.000000e+00 2.706649e-06 ; 0.343586 -2.706649e-06 0.000000e+00 3.099805e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1077 + C_Lyso_137 NE1_Lyso_138 1 0.000000e+00 1.496458e-06 ; 0.327031 -1.496458e-06 0.000000e+00 1.107814e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1070 1078 + C_Lyso_137 CE2_Lyso_138 1 0.000000e+00 1.574751e-06 ; 0.328424 -1.574751e-06 0.000000e+00 4.584688e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1079 + C_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.718698e-06 ; 0.343714 -2.718698e-06 0.000000e+00 1.505201e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1080 + C_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 9.045698e-07 ; 0.313596 -9.045698e-07 0.000000e+00 8.805562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1082 C_Lyso_137 O_Lyso_138 1 0.000000e+00 4.328075e-06 ; 0.357293 -4.328075e-06 1.000000e+00 8.984445e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1070 1085 C_Lyso_137 N_Lyso_139 1 0.000000e+00 8.458982e-07 ; 0.311848 -8.458982e-07 9.999944e-01 9.451022e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1070 1086 C_Lyso_137 CA_Lyso_139 1 0.000000e+00 3.514377e-06 ; 0.351146 -3.514377e-06 1.000000e+00 7.491652e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1070 1087 C_Lyso_137 CB_Lyso_139 1 2.608899e-03 2.325049e-05 ; 0.455333 7.318510e-02 7.289986e-01 1.782875e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1070 1088 + C_Lyso_137 CG_Lyso_139 1 0.000000e+00 1.382269e-06 ; 0.324875 -1.382269e-06 0.000000e+00 2.877146e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1089 + C_Lyso_137 CD1_Lyso_139 1 0.000000e+00 1.949119e-06 ; 0.334313 -1.949119e-06 0.000000e+00 6.389931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1090 + C_Lyso_137 CD2_Lyso_139 1 0.000000e+00 1.949119e-06 ; 0.334313 -1.949119e-06 0.000000e+00 6.389931e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1091 + C_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.638829e-06 ; 0.329517 -1.638829e-06 0.000000e+00 3.900159e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1092 + C_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.638829e-06 ; 0.329517 -1.638829e-06 0.000000e+00 3.900159e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1093 + C_Lyso_137 CZ_Lyso_139 1 0.000000e+00 1.177296e-06 ; 0.320558 -1.177296e-06 0.000000e+00 1.479604e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1094 C_Lyso_137 C_Lyso_139 1 3.453954e-03 1.596684e-05 ; 0.408147 1.867902e-01 9.935305e-01 2.730112e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1070 1096 + C_Lyso_137 O_Lyso_139 1 0.000000e+00 4.556332e-07 ; 0.296177 -4.556332e-07 0.000000e+00 2.307090e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1070 1097 C_Lyso_137 N_Lyso_140 1 1.681562e-03 2.363316e-06 ; 0.334684 2.991188e-01 9.999899e-01 3.164232e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1070 1098 C_Lyso_137 CA_Lyso_140 1 4.592807e-03 1.929697e-05 ; 0.401700 2.732796e-01 9.996652e-01 5.200733e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1070 1099 C_Lyso_137 CB_Lyso_140 1 3.869376e-03 1.379280e-05 ; 0.390843 2.713748e-01 9.659048e-01 5.212700e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1070 1100 @@ -55136,11 +63047,25 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- C_Lyso_137 NE2_Lyso_141 1 9.871702e-04 1.090953e-06 ; 0.321540 2.233151e-01 1.058930e-01 6.509800e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1070 1112 O_Lyso_137 O_Lyso_137 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1071 O_Lyso_137 CB_Lyso_138 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999845e-01 9.999445e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1071 1074 + O_Lyso_137 CG_Lyso_138 1 0.000000e+00 2.165318e-06 ; 0.337256 -2.165318e-06 0.000000e+00 3.907640e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1075 + O_Lyso_137 CD1_Lyso_138 1 0.000000e+00 3.918912e-06 ; 0.354348 -3.918912e-06 0.000000e+00 2.916402e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1076 + O_Lyso_137 CD2_Lyso_138 1 0.000000e+00 1.067196e-06 ; 0.317946 -1.067196e-06 0.000000e+00 8.129395e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1077 + O_Lyso_137 NE1_Lyso_138 1 0.000000e+00 5.313812e-07 ; 0.299997 -5.313812e-07 0.000000e+00 4.058561e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1071 1078 + O_Lyso_137 CE2_Lyso_138 1 0.000000e+00 5.112696e-07 ; 0.299034 -5.112696e-07 0.000000e+00 2.037197e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1079 + O_Lyso_137 CE3_Lyso_138 1 0.000000e+00 2.310748e-06 ; 0.339088 -2.310748e-06 0.000000e+00 7.155712e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1080 + O_Lyso_137 CZ3_Lyso_138 1 0.000000e+00 3.230227e-07 ; 0.287808 -3.230227e-07 0.000000e+00 7.859110e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1082 O_Lyso_137 C_Lyso_138 1 0.000000e+00 3.565591e-07 ; 0.290187 -3.565591e-07 1.000000e+00 9.799664e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1084 O_Lyso_137 O_Lyso_138 1 0.000000e+00 2.180943e-06 ; 0.337458 -2.180943e-06 1.000000e+00 8.661124e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1071 1085 O_Lyso_137 N_Lyso_139 1 0.000000e+00 9.945072e-07 ; 0.316083 -9.945072e-07 9.998380e-01 5.969067e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1086 O_Lyso_137 CA_Lyso_139 1 0.000000e+00 2.521414e-06 ; 0.341563 -2.521414e-06 9.995527e-01 4.493835e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1071 1087 O_Lyso_137 CB_Lyso_139 1 0.000000e+00 2.119300e-05 ; 0.407865 -2.119300e-05 7.764904e-02 1.726087e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1071 1088 + O_Lyso_137 CG_Lyso_139 1 0.000000e+00 7.831688e-07 ; 0.309852 -7.831688e-07 0.000000e+00 7.807006e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1089 + O_Lyso_137 CD1_Lyso_139 1 0.000000e+00 2.001217e-06 ; 0.335049 -2.001217e-06 0.000000e+00 9.580862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1090 + O_Lyso_137 CD2_Lyso_139 1 0.000000e+00 2.001217e-06 ; 0.335049 -2.001217e-06 0.000000e+00 9.580862e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1091 + O_Lyso_137 CE1_Lyso_139 1 0.000000e+00 1.449346e-06 ; 0.326160 -1.449346e-06 0.000000e+00 7.704530e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1092 + O_Lyso_137 CE2_Lyso_139 1 0.000000e+00 1.449346e-06 ; 0.326160 -1.449346e-06 0.000000e+00 7.704530e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1093 + O_Lyso_137 CZ_Lyso_139 1 0.000000e+00 9.851843e-07 ; 0.315835 -9.851843e-07 0.000000e+00 5.073511e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1094 + O_Lyso_137 OH_Lyso_139 1 0.000000e+00 2.221339e-07 ; 0.278966 -2.221339e-07 0.000000e+00 7.360387e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1071 1095 O_Lyso_137 C_Lyso_139 1 1.473049e-03 2.713746e-06 ; 0.350127 1.998966e-01 9.904191e-01 2.114893e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1096 O_Lyso_137 O_Lyso_139 1 2.338997e-03 1.549767e-05 ; 0.433384 8.825370e-02 4.152488e-01 7.599319e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1071 1097 O_Lyso_137 N_Lyso_140 1 3.298106e-04 1.030409e-07 ; 0.260490 2.639122e-01 9.999973e-01 6.230055e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1098 @@ -55160,7 +63085,6 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- O_Lyso_137 NE2_Lyso_141 1 3.463242e-04 1.410610e-07 ; 0.272262 2.125684e-01 8.611080e-02 1.141172e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1071 1112 O_Lyso_137 C_Lyso_141 1 1.437491e-03 5.634866e-06 ; 0.397082 9.167834e-02 8.409745e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1071 1113 O_Lyso_137 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1114 - O_Lyso_137 N_Lyso_142 1 0.000000e+00 5.650681e-07 ; 0.301538 -5.650681e-07 4.514775e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1071 1115 O_Lyso_137 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1121 O_Lyso_137 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1128 O_Lyso_137 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1071 1133 @@ -55188,13 +63112,23 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- O_Lyso_137 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1071 1284 N_Lyso_138 CD1_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.338610e-01 9.231031e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1076 N_Lyso_138 CD2_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.832386e-01 7.054513e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1077 + N_Lyso_138 NE1_Lyso_138 1 0.000000e+00 1.080041e-06 ; 0.318263 -1.080041e-06 0.000000e+00 3.677914e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1072 1078 + N_Lyso_138 CE2_Lyso_138 1 0.000000e+00 1.258300e-06 ; 0.322341 -1.258300e-06 0.000000e+00 1.940570e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1079 N_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 8.346170e-03 3.058847e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1080 + N_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 8.107661e-07 ; 0.310748 -8.107661e-07 0.000000e+00 3.019579e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1082 N_Lyso_138 CA_Lyso_139 1 0.000000e+00 4.700785e-06 ; 0.359761 -4.700785e-06 9.999905e-01 9.999361e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1087 N_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.818625e-06 ; 0.366214 -5.818625e-06 4.885631e-01 2.372912e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1088 + N_Lyso_138 CG_Lyso_139 1 0.000000e+00 6.710898e-07 ; 0.305890 -6.710898e-07 0.000000e+00 1.757938e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1089 + N_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.048544e-06 ; 0.317479 -1.048544e-06 0.000000e+00 3.606737e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1090 + N_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.048544e-06 ; 0.317479 -1.048544e-06 0.000000e+00 3.606737e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1091 + N_Lyso_138 CE1_Lyso_139 1 0.000000e+00 5.435483e-07 ; 0.300564 -5.435483e-07 0.000000e+00 7.572635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1092 + N_Lyso_138 CE2_Lyso_139 1 0.000000e+00 5.435483e-07 ; 0.300564 -5.435483e-07 0.000000e+00 7.572635e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1093 N_Lyso_138 C_Lyso_139 1 1.515383e-03 7.801695e-06 ; 0.415538 7.358613e-02 1.831069e-01 4.443728e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1072 1096 + N_Lyso_138 O_Lyso_139 1 0.000000e+00 2.453375e-07 ; 0.281285 -2.453375e-07 0.000000e+00 1.862228e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1072 1097 N_Lyso_138 N_Lyso_140 1 3.298989e-03 1.042764e-05 ; 0.383090 2.609252e-01 7.556590e-01 4.986337e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1072 1098 N_Lyso_138 CA_Lyso_140 1 1.134585e-02 1.181568e-04 ; 0.467308 2.723675e-01 5.485374e-01 2.904282e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1099 N_Lyso_138 CB_Lyso_140 1 4.212720e-03 3.261129e-05 ; 0.444769 1.360496e-01 2.151746e-02 1.569742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1100 + N_Lyso_138 OD1_Lyso_140 1 0.000000e+00 4.935392e-07 ; 0.298156 -4.935392e-07 0.000000e+00 1.734410e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1072 1102 N_Lyso_138 N_Lyso_141 1 3.244154e-03 1.229634e-05 ; 0.394862 2.139770e-01 8.847679e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1072 1106 N_Lyso_138 CA_Lyso_141 1 1.220307e-02 1.226070e-04 ; 0.464524 3.036429e-01 4.967806e-01 1.773750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1072 1107 N_Lyso_138 CB_Lyso_141 1 5.490455e-03 2.300380e-05 ; 0.401512 3.276099e-01 7.878736e-01 4.961000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1072 1108 @@ -55207,18 +63141,24 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CA_Lyso_138 CE3_Lyso_138 1 0.000000e+00 3.415205e-05 ; 0.424409 -3.415205e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1080 CA_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 1.587020e-04 ; 0.482372 -1.587020e-04 7.850937e-03 1.230160e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1081 CA_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.702227e-05 ; 0.416208 -2.702227e-05 4.900122e-01 4.108330e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1082 + CA_Lyso_138 CH2_Lyso_138 1 0.000000e+00 5.727811e-06 ; 0.365734 -5.727811e-06 0.000000e+00 1.900376e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1083 CA_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.260932e-05 ; 0.439969 -5.260932e-05 1.000000e+00 9.999981e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1088 - CA_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.328008e-05 ; 0.411070 -2.328008e-05 1.630750e-05 6.101054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1089 - CA_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.045625e-05 ; 0.406664 -2.045625e-05 1.060250e-04 3.695250e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1090 - CA_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.045625e-05 ; 0.406664 -2.045625e-05 1.060250e-04 3.695250e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1091 + CA_Lyso_138 CG_Lyso_139 1 0.000000e+00 1.433999e-05 ; 0.394802 -1.433999e-05 1.630750e-05 6.101054e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1089 + CA_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.501942e-05 ; 0.396328 -1.501942e-05 0.000000e+00 3.664058e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1090 + CA_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.501942e-05 ; 0.396328 -1.501942e-05 0.000000e+00 3.664058e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1091 + CA_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.020229e-05 ; 0.383759 -1.020229e-05 0.000000e+00 1.284536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1092 + CA_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.020229e-05 ; 0.383759 -1.020229e-05 0.000000e+00 1.284536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1093 + CA_Lyso_138 CZ_Lyso_139 1 0.000000e+00 6.628751e-06 ; 0.370214 -6.628751e-06 0.000000e+00 2.515192e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1094 CA_Lyso_138 C_Lyso_139 1 0.000000e+00 1.015394e-05 ; 0.383607 -1.015394e-05 9.999897e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1096 CA_Lyso_138 O_Lyso_139 1 0.000000e+00 7.978237e-05 ; 0.455504 -7.978237e-05 1.553603e-02 6.884892e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1097 CA_Lyso_138 N_Lyso_140 1 0.000000e+00 2.879953e-06 ; 0.345368 -2.879953e-06 9.999966e-01 4.393731e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1073 1098 CA_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.017663e-05 ; 0.406198 -2.017663e-05 1.000000e+00 4.149870e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1099 CA_Lyso_138 CB_Lyso_140 1 6.428353e-03 1.354241e-04 ; 0.525532 7.628577e-02 4.723860e-01 1.088376e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1100 - CA_Lyso_138 CG_Lyso_140 1 0.000000e+00 8.103778e-06 ; 0.376464 -8.103778e-06 1.039222e-03 3.425717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1101 + CA_Lyso_138 CG_Lyso_140 1 0.000000e+00 7.451862e-06 ; 0.373843 -7.451862e-06 1.039222e-03 3.425717e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1101 + CA_Lyso_138 OD1_Lyso_140 1 0.000000e+00 4.921060e-06 ; 0.361137 -4.921060e-06 0.000000e+00 3.530280e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1102 CA_Lyso_138 ND2_Lyso_140 1 0.000000e+00 7.626906e-06 ; 0.374567 -7.626906e-06 5.418205e-03 5.240943e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1073 1103 CA_Lyso_138 C_Lyso_140 1 9.209518e-03 1.101452e-04 ; 0.478213 1.925078e-01 9.095244e-01 2.238886e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1104 + CA_Lyso_138 O_Lyso_140 1 0.000000e+00 2.760402e-06 ; 0.344150 -2.760402e-06 0.000000e+00 3.120075e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1105 CA_Lyso_138 N_Lyso_141 1 4.802163e-03 1.695645e-05 ; 0.390226 3.400000e-01 1.000000e+00 1.336995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1073 1106 CA_Lyso_138 CA_Lyso_141 1 6.928681e-03 4.811086e-05 ; 0.436783 2.494583e-01 9.999913e-01 8.227727e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1107 CA_Lyso_138 CB_Lyso_141 1 2.531241e-03 6.153346e-06 ; 0.366688 2.603128e-01 1.000000e+00 6.676870e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1073 1108 @@ -55233,8 +63173,6 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CA_Lyso_138 OG1_Lyso_142 1 6.284488e-03 3.096467e-05 ; 0.412508 3.188697e-01 6.659085e-01 2.256725e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1073 1118 CA_Lyso_138 CG2_Lyso_142 1 9.447433e-03 1.954917e-04 ; 0.523965 1.141404e-01 1.373338e-02 1.527247e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1073 1119 CA_Lyso_138 C_Lyso_142 1 5.309940e-03 8.137960e-05 ; 0.498392 8.661713e-02 7.629330e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1073 1120 - CA_Lyso_138 O_Lyso_142 1 0.000000e+00 6.673772e-06 ; 0.370423 -6.673772e-06 2.719750e-05 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1073 1121 - CA_Lyso_138 CA_Lyso_143 1 0.000000e+00 1.010385e-04 ; 0.464559 -1.010385e-04 4.175500e-05 1.021750e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1123 CA_Lyso_138 CA_Lyso_146 1 2.686767e-02 9.065540e-04 ; 0.568452 1.990703e-01 6.641318e-02 2.501500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1073 1149 CA_Lyso_138 CB_Lyso_146 1 1.878872e-02 2.653660e-04 ; 0.491652 3.325745e-01 8.668520e-01 7.171500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1073 1150 CB_Lyso_138 CZ2_Lyso_138 1 0.000000e+00 8.845588e-06 ; 0.379222 -8.845588e-06 9.988726e-01 9.995764e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1081 @@ -55242,17 +63180,32 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CB_Lyso_138 CH2_Lyso_138 1 0.000000e+00 5.050231e-05 ; 0.438473 -5.050231e-05 1.070064e-01 5.722038e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1083 CB_Lyso_138 CA_Lyso_139 1 0.000000e+00 2.599433e-05 ; 0.414865 -2.599433e-05 1.000000e+00 9.999983e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1087 CB_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.657705e-05 ; 0.399600 -1.657705e-05 9.851868e-01 5.533276e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1088 + CB_Lyso_138 CG_Lyso_139 1 0.000000e+00 4.588438e-06 ; 0.359037 -4.588438e-06 0.000000e+00 6.706585e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1089 + CB_Lyso_138 CD1_Lyso_139 1 0.000000e+00 6.838096e-06 ; 0.371174 -6.838096e-06 0.000000e+00 5.806134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1090 + CB_Lyso_138 CD2_Lyso_139 1 0.000000e+00 6.838096e-06 ; 0.371174 -6.838096e-06 0.000000e+00 5.806134e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1091 + CB_Lyso_138 CE1_Lyso_139 1 0.000000e+00 4.674496e-06 ; 0.359593 -4.674496e-06 0.000000e+00 2.820456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1092 + CB_Lyso_138 CE2_Lyso_139 1 0.000000e+00 4.674496e-06 ; 0.359593 -4.674496e-06 0.000000e+00 2.820456e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1093 + CB_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.987563e-06 ; 0.346425 -2.987563e-06 0.000000e+00 1.280281e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1094 CB_Lyso_138 C_Lyso_139 1 0.000000e+00 9.389907e-05 ; 0.461730 -9.389907e-05 2.836419e-02 5.526380e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1096 - CB_Lyso_138 N_Lyso_141 1 0.000000e+00 5.792331e-06 ; 0.366076 -5.792331e-06 5.882250e-05 2.542527e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1106 + CB_Lyso_138 O_Lyso_139 1 0.000000e+00 1.943864e-06 ; 0.334238 -1.943864e-06 0.000000e+00 2.315147e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1097 + CB_Lyso_138 N_Lyso_140 1 0.000000e+00 3.129759e-06 ; 0.347770 -3.129759e-06 0.000000e+00 9.259157e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1098 + CB_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.620291e-05 ; 0.415141 -2.620291e-05 0.000000e+00 1.227267e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1099 + CB_Lyso_138 CB_Lyso_140 1 0.000000e+00 1.178333e-05 ; 0.388394 -1.178333e-05 0.000000e+00 6.221544e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1100 + CB_Lyso_138 CG_Lyso_140 1 0.000000e+00 4.155209e-06 ; 0.356081 -4.155209e-06 0.000000e+00 2.980102e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1101 + CB_Lyso_138 OD1_Lyso_140 1 0.000000e+00 3.612539e-06 ; 0.351953 -3.612539e-06 0.000000e+00 2.968402e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1102 + CB_Lyso_138 ND2_Lyso_140 1 0.000000e+00 9.341613e-06 ; 0.380950 -9.341613e-06 0.000000e+00 4.124248e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1074 1103 + CB_Lyso_138 C_Lyso_140 1 0.000000e+00 3.621738e-06 ; 0.352027 -3.621738e-06 0.000000e+00 2.541522e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1104 + CB_Lyso_138 O_Lyso_140 1 0.000000e+00 2.791089e-06 ; 0.344467 -2.791089e-06 0.000000e+00 3.496222e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1105 + CB_Lyso_138 N_Lyso_141 1 0.000000e+00 3.995172e-06 ; 0.354918 -3.995172e-06 5.882250e-05 2.542527e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1106 CB_Lyso_138 CA_Lyso_141 1 1.197232e-02 2.545088e-04 ; 0.526325 1.407970e-01 1.996653e-01 1.329431e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1107 CB_Lyso_138 CB_Lyso_141 1 7.855447e-03 7.585930e-05 ; 0.461466 2.033635e-01 4.560598e-01 9.110005e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1108 CB_Lyso_138 CG_Lyso_141 1 5.032889e-03 5.180921e-05 ; 0.466407 1.222272e-01 1.064400e-01 1.013108e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1074 1109 CB_Lyso_138 CD_Lyso_141 1 3.569835e-03 2.221875e-05 ; 0.428889 1.433893e-01 7.666797e-02 4.856392e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1074 1110 CB_Lyso_138 OE1_Lyso_141 1 1.304084e-03 2.270470e-06 ; 0.346845 1.872557e-01 1.309210e-01 3.565482e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1074 1111 CB_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.800959e-05 ; 0.417454 -2.800959e-05 2.252932e-02 6.030827e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1074 1112 - CB_Lyso_138 N_Lyso_142 1 0.000000e+00 7.012517e-06 ; 0.371954 -7.012517e-06 3.800000e-06 3.405250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1074 1115 CB_Lyso_138 CB_Lyso_142 1 1.616452e-02 3.730094e-04 ; 0.533572 1.751242e-01 6.837688e-02 2.351805e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1117 CB_Lyso_138 OG1_Lyso_142 1 5.780850e-03 3.360010e-05 ; 0.424025 2.486467e-01 1.724103e-01 8.588250e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1074 1118 + CB_Lyso_138 CG2_Lyso_142 1 0.000000e+00 1.272790e-05 ; 0.390898 -1.272790e-05 0.000000e+00 2.861575e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1074 1119 CB_Lyso_138 CA_Lyso_146 1 1.362293e-02 3.180182e-04 ; 0.534602 1.458912e-01 2.386921e-02 2.501250e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1074 1149 CB_Lyso_138 CB_Lyso_146 1 1.406349e-02 1.656427e-04 ; 0.476994 2.985067e-01 4.500302e-01 3.329250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1074 1150 CG_Lyso_138 CH2_Lyso_138 1 0.000000e+00 4.084614e-06 ; 0.355573 -4.084614e-06 9.999982e-01 1.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1083 @@ -55260,12 +63213,26 @@ NH2_Lyso_137 NE2_Lyso_141 1 5.628939e-04 3.707228e-07 ; 0.294965 2.136701e- CG_Lyso_138 N_Lyso_139 1 0.000000e+00 1.396599e-06 ; 0.325154 -1.396599e-06 1.000000e+00 8.207186e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1075 1086 CG_Lyso_138 CA_Lyso_139 1 0.000000e+00 8.151720e-06 ; 0.376650 -8.151720e-06 1.000000e+00 4.417716e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1087 CG_Lyso_138 CB_Lyso_139 1 3.108208e-03 3.165968e-05 ; 0.465585 7.628755e-02 1.691118e-01 3.896198e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1088 - CG_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.447490e-05 ; 0.395110 -1.447490e-05 7.060525e-04 1.106757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1107 + CG_Lyso_138 CG_Lyso_139 1 0.000000e+00 3.003228e-06 ; 0.346576 -3.003228e-06 0.000000e+00 3.991147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1089 + CG_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.080939e-06 ; 0.318285 -1.080939e-06 0.000000e+00 8.659893e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1090 + CG_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.080939e-06 ; 0.318285 -1.080939e-06 0.000000e+00 8.659893e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1091 + CG_Lyso_138 CE1_Lyso_139 1 0.000000e+00 3.031568e-06 ; 0.346848 -3.031568e-06 0.000000e+00 4.286330e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1092 + CG_Lyso_138 CE2_Lyso_139 1 0.000000e+00 3.031568e-06 ; 0.346848 -3.031568e-06 0.000000e+00 4.286330e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1093 + CG_Lyso_138 C_Lyso_139 1 0.000000e+00 1.925364e-06 ; 0.333971 -1.925364e-06 0.000000e+00 1.039560e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1096 + CG_Lyso_138 O_Lyso_139 1 0.000000e+00 7.861486e-07 ; 0.309950 -7.861486e-07 0.000000e+00 8.832902e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1097 + CG_Lyso_138 N_Lyso_140 1 0.000000e+00 4.926755e-07 ; 0.298112 -4.926755e-07 0.000000e+00 6.623412e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1075 1098 + CG_Lyso_138 CA_Lyso_140 1 0.000000e+00 5.732058e-06 ; 0.365757 -5.732058e-06 0.000000e+00 1.548952e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1099 + CG_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.849140e-06 ; 0.345059 -2.849140e-06 0.000000e+00 1.331798e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1100 + CG_Lyso_138 CG_Lyso_140 1 0.000000e+00 2.883441e-06 ; 0.345403 -2.883441e-06 0.000000e+00 2.952012e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1075 1101 + CG_Lyso_138 OD1_Lyso_140 1 0.000000e+00 3.942826e-07 ; 0.292629 -3.942826e-07 0.000000e+00 8.227210e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1102 + CG_Lyso_138 ND2_Lyso_140 1 0.000000e+00 1.258611e-06 ; 0.322347 -1.258611e-06 0.000000e+00 1.034117e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1075 1103 + CG_Lyso_138 O_Lyso_140 1 0.000000e+00 9.965433e-07 ; 0.316137 -9.965433e-07 0.000000e+00 5.512842e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1105 CG_Lyso_138 CB_Lyso_141 1 5.610205e-03 4.927119e-05 ; 0.454223 1.596998e-01 3.593718e-02 1.663172e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1108 CG_Lyso_138 CG_Lyso_141 1 0.000000e+00 9.109127e-05 ; 0.460564 -9.109127e-05 6.735767e-03 2.495605e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1075 1109 CG_Lyso_138 OE1_Lyso_141 1 9.574328e-04 2.319181e-06 ; 0.366469 9.881479e-02 1.130300e-02 1.688112e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1075 1111 CG_Lyso_138 CB_Lyso_142 1 1.441314e-02 1.990107e-04 ; 0.489801 2.609641e-01 2.185242e-01 7.739525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1117 CG_Lyso_138 OG1_Lyso_142 1 3.526509e-03 1.007421e-05 ; 0.376684 3.086163e-01 5.466729e-01 3.262825e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1075 1118 + CG_Lyso_138 CG2_Lyso_142 1 0.000000e+00 4.817954e-06 ; 0.360500 -4.817954e-06 0.000000e+00 1.636225e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1075 1119 CG_Lyso_138 CA_Lyso_146 1 1.410461e-02 1.551649e-04 ; 0.471598 3.205299e-01 6.875260e-01 4.288750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1075 1149 CG_Lyso_138 CB_Lyso_146 1 5.632737e-03 2.360842e-05 ; 0.401536 3.359790e-01 9.255427e-01 5.002750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1075 1150 CD1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 3.417781e-06 ; 0.350331 -3.417781e-06 1.000000e+00 9.999878e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1082 @@ -55274,6 +63241,23 @@ CD1_Lyso_138 C_Lyso_138 1 0.000000e+00 4.599990e-06 ; 0.359112 -4.599990e- CD1_Lyso_138 O_Lyso_138 1 0.000000e+00 5.868390e-06 ; 0.366474 -5.868390e-06 9.998221e-01 2.993251e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1085 CD1_Lyso_138 N_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 7.728762e-01 4.139486e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1076 1086 CD1_Lyso_138 CA_Lyso_139 1 0.000000e+00 1.098557e-04 ; 0.467809 -1.098557e-04 6.373846e-01 3.352870e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1087 +CD1_Lyso_138 CB_Lyso_139 1 0.000000e+00 5.649983e-06 ; 0.365318 -5.649983e-06 0.000000e+00 7.086197e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1088 +CD1_Lyso_138 CG_Lyso_139 1 0.000000e+00 1.655559e-06 ; 0.329796 -1.655559e-06 0.000000e+00 1.367491e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1089 +CD1_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.560513e-06 ; 0.342001 -2.560513e-06 0.000000e+00 1.676174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1090 +CD1_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.560513e-06 ; 0.342001 -2.560513e-06 0.000000e+00 1.676174e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1091 +CD1_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.853220e-06 ; 0.345100 -2.853220e-06 0.000000e+00 9.750690e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1092 +CD1_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.853220e-06 ; 0.345100 -2.853220e-06 0.000000e+00 9.750690e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1093 +CD1_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.550628e-06 ; 0.341891 -2.550628e-06 0.000000e+00 6.065127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1094 +CD1_Lyso_138 C_Lyso_139 1 0.000000e+00 2.670563e-06 ; 0.343202 -2.670563e-06 0.000000e+00 1.428391e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1096 +CD1_Lyso_138 O_Lyso_139 1 0.000000e+00 3.210328e-06 ; 0.348508 -3.210328e-06 0.000000e+00 1.199438e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1097 +CD1_Lyso_138 N_Lyso_140 1 0.000000e+00 2.367421e-06 ; 0.339774 -2.367421e-06 0.000000e+00 3.072980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1076 1098 +CD1_Lyso_138 CA_Lyso_140 1 0.000000e+00 1.037752e-05 ; 0.384304 -1.037752e-05 0.000000e+00 6.160497e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1099 +CD1_Lyso_138 CB_Lyso_140 1 0.000000e+00 7.912484e-06 ; 0.375716 -7.912484e-06 0.000000e+00 3.404275e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1100 +CD1_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.723218e-06 ; 0.330899 -1.723218e-06 0.000000e+00 1.804681e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1101 +CD1_Lyso_138 OD1_Lyso_140 1 0.000000e+00 2.879768e-06 ; 0.345366 -2.879768e-06 0.000000e+00 1.857342e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1102 +CD1_Lyso_138 ND2_Lyso_140 1 0.000000e+00 3.908806e-06 ; 0.354272 -3.908806e-06 0.000000e+00 2.285581e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1076 1103 +CD1_Lyso_138 C_Lyso_140 1 0.000000e+00 1.090909e-06 ; 0.318529 -1.090909e-06 0.000000e+00 7.153182e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1104 +CD1_Lyso_138 O_Lyso_140 1 0.000000e+00 2.389526e-06 ; 0.340037 -2.389526e-06 0.000000e+00 1.158070e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1105 CD1_Lyso_138 CB_Lyso_141 1 4.934665e-03 3.812153e-05 ; 0.444616 1.596927e-01 7.924029e-02 3.667742e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1108 CD1_Lyso_138 CG_Lyso_141 1 0.000000e+00 1.714807e-05 ; 0.400729 -1.714807e-05 1.856148e-02 5.611080e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1109 CD1_Lyso_138 CD_Lyso_141 1 6.774823e-04 1.545673e-06 ; 0.362830 7.423663e-02 1.449213e-02 3.473272e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1110 @@ -55284,11 +63268,7 @@ CD1_Lyso_138 CA_Lyso_142 1 1.449471e-02 1.887094e-04 ; 0.485025 2.783335e- CD1_Lyso_138 CB_Lyso_142 1 9.255940e-03 6.683560e-05 ; 0.439641 3.204595e-01 8.718905e-01 1.829745e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1117 CD1_Lyso_138 OG1_Lyso_142 1 9.773235e-04 7.098246e-07 ; 0.299814 3.364075e-01 9.332055e-01 7.918450e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1076 1118 CD1_Lyso_138 CG2_Lyso_142 1 5.484127e-03 4.725910e-05 ; 0.452789 1.590998e-01 5.206436e-02 2.437520e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1076 1119 -CD1_Lyso_138 C_Lyso_142 1 0.000000e+00 3.296579e-06 ; 0.349279 -3.296579e-06 2.485425e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1076 1120 -CD1_Lyso_138 O_Lyso_142 1 0.000000e+00 8.296749e-07 ; 0.311345 -8.296749e-07 1.410075e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1076 1121 -CD1_Lyso_138 CB_Lyso_145 1 0.000000e+00 7.405907e-06 ; 0.373650 -7.405907e-06 4.761700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1139 CD1_Lyso_138 CG_Lyso_145 1 3.277911e-03 3.174588e-05 ; 0.461688 8.461492e-02 7.340980e-03 2.496750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1140 -CD1_Lyso_138 CD_Lyso_145 1 0.000000e+00 7.344255e-06 ; 0.373390 -7.344255e-06 5.074800e-04 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1076 1141 CD1_Lyso_138 CA_Lyso_146 1 1.324020e-02 1.389766e-04 ; 0.467923 3.153459e-01 6.222525e-01 4.982000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1076 1149 CD1_Lyso_138 CB_Lyso_146 1 6.409859e-03 3.174646e-05 ; 0.412865 3.235503e-01 7.286685e-01 5.145750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1076 1150 CD2_Lyso_138 C_Lyso_138 1 0.000000e+00 6.250817e-07 ; 0.304085 -6.250817e-07 1.000000e+00 7.135606e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1084 @@ -55296,24 +63276,58 @@ CD2_Lyso_138 O_Lyso_138 1 5.265092e-04 8.146960e-07 ; 0.340093 8.506605e- CD2_Lyso_138 N_Lyso_139 1 3.946895e-04 4.696251e-07 ; 0.325524 8.292776e-02 1.000000e+00 2.027566e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1086 CD2_Lyso_138 CA_Lyso_139 1 1.481354e-03 5.995351e-06 ; 0.399202 9.150466e-02 9.999668e-01 1.719031e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1087 CD2_Lyso_138 CB_Lyso_139 1 6.029906e-03 4.508367e-05 ; 0.442199 2.016239e-01 7.013048e-01 1.448578e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1088 -CD2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 5.156859e-05 ; 0.439237 -5.156859e-05 9.719655e-03 4.985112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1090 -CD2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 5.156859e-05 ; 0.439237 -5.156859e-05 9.719655e-03 4.985112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1091 +CD2_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.686508e-06 ; 0.343373 -2.686508e-06 0.000000e+00 1.797977e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1089 +CD2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.064644e-06 ; 0.347162 -3.064644e-06 0.000000e+00 4.658562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1090 +CD2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.064644e-06 ; 0.347162 -3.064644e-06 0.000000e+00 4.658562e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1091 +CD2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.996786e-06 ; 0.346514 -2.996786e-06 0.000000e+00 3.926927e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1092 +CD2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.996786e-06 ; 0.346514 -2.996786e-06 0.000000e+00 3.926927e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1093 +CD2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.700042e-06 ; 0.343516 -2.700042e-06 0.000000e+00 1.860300e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1094 +CD2_Lyso_138 C_Lyso_139 1 0.000000e+00 1.609814e-06 ; 0.329027 -1.609814e-06 0.000000e+00 4.227835e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1096 +CD2_Lyso_138 O_Lyso_139 1 0.000000e+00 1.024675e-06 ; 0.316871 -1.024675e-06 0.000000e+00 5.596033e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1097 +CD2_Lyso_138 N_Lyso_140 1 0.000000e+00 1.665491e-06 ; 0.329960 -1.665491e-06 0.000000e+00 2.851440e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1098 +CD2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.093929e-06 ; 0.367628 -6.093929e-06 0.000000e+00 1.750868e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1099 +CD2_Lyso_138 CB_Lyso_140 1 0.000000e+00 3.451658e-06 ; 0.350619 -3.451658e-06 0.000000e+00 1.477963e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1100 +CD2_Lyso_138 CG_Lyso_140 1 0.000000e+00 3.082710e-06 ; 0.347332 -3.082710e-06 0.000000e+00 4.875350e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1077 1101 +CD2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 8.509624e-07 ; 0.312003 -8.509624e-07 0.000000e+00 8.912985e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1102 +CD2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 1.378302e-06 ; 0.324797 -1.378302e-06 0.000000e+00 1.177120e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1077 1103 +CD2_Lyso_138 O_Lyso_140 1 0.000000e+00 9.618662e-07 ; 0.315205 -9.618662e-07 0.000000e+00 4.190110e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1105 +CD2_Lyso_138 CG_Lyso_141 1 0.000000e+00 6.674557e-06 ; 0.370426 -6.674557e-06 0.000000e+00 2.048417e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1109 +CD2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 8.512623e-07 ; 0.312012 -8.512623e-07 0.000000e+00 1.746590e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1077 1111 +CD2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.859177e-06 ; 0.345160 -2.859177e-06 0.000000e+00 2.786382e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1077 1112 CD2_Lyso_138 OG1_Lyso_142 1 2.641260e-03 1.131358e-05 ; 0.402994 1.541567e-01 2.798420e-02 5.488675e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1077 1118 +CD2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 4.828771e-06 ; 0.360567 -4.828771e-06 0.000000e+00 1.660912e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1119 CD2_Lyso_138 N_Lyso_146 1 2.416186e-03 1.223559e-05 ; 0.414396 1.192822e-01 1.430434e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1077 1148 CD2_Lyso_138 CA_Lyso_146 1 5.043655e-03 1.870843e-05 ; 0.393443 3.399331e-01 9.987139e-01 4.996500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1077 1149 CD2_Lyso_138 CB_Lyso_146 1 1.946842e-03 2.787279e-06 ; 0.335718 3.399546e-01 9.991263e-01 2.885750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1150 -CD2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 6.387280e-06 ; 0.369071 -6.387280e-06 1.363675e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1077 1183 CD2_Lyso_138 CD_Lyso_150 1 2.502046e-03 1.997112e-05 ; 0.447045 7.836608e-02 6.509275e-03 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1077 1185 NE1_Lyso_138 CZ3_Lyso_138 1 0.000000e+00 2.301038e-06 ; 0.338969 -2.301038e-06 9.999856e-01 9.999973e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1082 NE1_Lyso_138 C_Lyso_138 1 0.000000e+00 1.956110e-06 ; 0.334413 -1.956110e-06 9.597647e-01 2.645858e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1084 NE1_Lyso_138 O_Lyso_138 1 8.747666e-04 2.300235e-06 ; 0.371518 8.316721e-02 3.806133e-01 7.681710e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1085 NE1_Lyso_138 N_Lyso_139 1 0.000000e+00 7.631155e-07 ; 0.309183 -7.631155e-07 3.278453e-03 1.146434e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1086 NE1_Lyso_138 CA_Lyso_139 1 0.000000e+00 5.987374e-05 ; 0.444737 -5.987374e-05 4.275559e-02 1.264554e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1087 -NE1_Lyso_138 CB_Lyso_141 1 0.000000e+00 6.215881e-06 ; 0.368235 -6.215881e-06 6.721925e-04 4.451160e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1108 -NE1_Lyso_138 CG_Lyso_141 1 0.000000e+00 9.368450e-06 ; 0.381042 -9.368450e-06 1.762750e-05 7.221005e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1109 -NE1_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.558355e-06 ; 0.341977 -2.558355e-06 6.861050e-04 4.668617e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1110 +NE1_Lyso_138 CB_Lyso_139 1 0.000000e+00 2.343919e-06 ; 0.339491 -2.343919e-06 0.000000e+00 1.522790e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1088 +NE1_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.187469e-06 ; 0.337543 -2.187469e-06 0.000000e+00 2.875945e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1089 +NE1_Lyso_138 CD1_Lyso_139 1 0.000000e+00 1.225571e-06 ; 0.321634 -1.225571e-06 0.000000e+00 6.386792e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1090 +NE1_Lyso_138 CD2_Lyso_139 1 0.000000e+00 1.225571e-06 ; 0.321634 -1.225571e-06 0.000000e+00 6.386792e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1091 +NE1_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.713844e-06 ; 0.330748 -1.713844e-06 0.000000e+00 5.586542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1092 +NE1_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.713844e-06 ; 0.330748 -1.713844e-06 0.000000e+00 5.586542e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1093 +NE1_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.289511e-06 ; 0.338827 -2.289511e-06 0.000000e+00 4.030212e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1094 +NE1_Lyso_138 C_Lyso_139 1 0.000000e+00 1.280106e-06 ; 0.322803 -1.280106e-06 0.000000e+00 4.514205e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1096 +NE1_Lyso_138 O_Lyso_139 1 0.000000e+00 1.041471e-06 ; 0.317300 -1.041471e-06 0.000000e+00 7.243917e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1097 +NE1_Lyso_138 N_Lyso_140 1 0.000000e+00 4.637958e-07 ; 0.296616 -4.637958e-07 0.000000e+00 8.577095e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1098 +NE1_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.770884e-06 ; 0.370869 -6.770884e-06 0.000000e+00 3.719904e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1099 +NE1_Lyso_138 CB_Lyso_140 1 0.000000e+00 5.679523e-06 ; 0.365476 -5.679523e-06 0.000000e+00 2.654541e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1100 +NE1_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.489206e-06 ; 0.326898 -1.489206e-06 0.000000e+00 1.680820e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1101 +NE1_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.971771e-06 ; 0.334635 -1.971771e-06 0.000000e+00 1.633063e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1102 +NE1_Lyso_138 ND2_Lyso_140 1 0.000000e+00 3.885269e-06 ; 0.354094 -3.885269e-06 0.000000e+00 2.178135e-02 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1103 +NE1_Lyso_138 C_Lyso_140 1 0.000000e+00 2.379307e-06 ; 0.339915 -2.379307e-06 0.000000e+00 5.423605e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1104 +NE1_Lyso_138 O_Lyso_140 1 0.000000e+00 1.129420e-06 ; 0.319451 -1.129420e-06 0.000000e+00 9.914390e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1105 +NE1_Lyso_138 CA_Lyso_141 1 0.000000e+00 7.473448e-06 ; 0.373933 -7.473448e-06 0.000000e+00 5.592637e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1107 +NE1_Lyso_138 CB_Lyso_141 1 0.000000e+00 5.653864e-06 ; 0.365339 -5.653864e-06 6.721925e-04 4.451160e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1108 +NE1_Lyso_138 CG_Lyso_141 1 0.000000e+00 6.122586e-06 ; 0.367771 -6.122586e-06 1.762750e-05 7.221005e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1109 +NE1_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.333978e-06 ; 0.339371 -2.333978e-06 6.861050e-04 4.668617e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1110 NE1_Lyso_138 OE1_Lyso_141 1 0.000000e+00 7.044306e-07 ; 0.307128 -7.044306e-07 1.720825e-03 3.744563e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1111 -NE1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 4.693414e-06 ; 0.359714 -4.693414e-06 8.114475e-04 6.073127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1112 +NE1_Lyso_138 NE2_Lyso_141 1 0.000000e+00 4.519857e-06 ; 0.358586 -4.519857e-06 8.114475e-04 6.073127e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1078 1112 NE1_Lyso_138 CA_Lyso_142 1 9.841226e-03 1.228232e-04 ; 0.481621 1.971325e-01 6.398232e-02 8.091800e-04 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1116 NE1_Lyso_138 CB_Lyso_142 1 9.108831e-03 6.883230e-05 ; 0.442984 3.013512e-01 8.238035e-01 2.497122e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1117 NE1_Lyso_138 OG1_Lyso_142 1 1.134265e-03 9.567099e-07 ; 0.307381 3.361929e-01 9.293610e-01 1.232715e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1078 1118 @@ -55322,22 +63336,37 @@ NE1_Lyso_138 CB_Lyso_145 1 5.995121e-03 4.568983e-05 ; 0.443612 1.966601e- NE1_Lyso_138 CG_Lyso_145 1 6.521459e-03 3.811741e-05 ; 0.424421 2.789370e-01 3.088150e-01 5.143000e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1140 NE1_Lyso_138 CD_Lyso_145 1 7.056979e-03 5.232483e-05 ; 0.441586 2.379413e-01 1.403131e-01 5.117500e-05 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1078 1141 NE1_Lyso_138 C_Lyso_145 1 2.822921e-03 1.398793e-05 ; 0.412898 1.424242e-01 2.232877e-02 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1146 -NE1_Lyso_138 O_Lyso_145 1 0.000000e+00 9.026725e-07 ; 0.313541 -9.026725e-07 8.439500e-05 0.000000e+00 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1078 1147 NE1_Lyso_138 N_Lyso_146 1 3.182117e-03 9.798337e-06 ; 0.381422 2.583569e-01 2.078313e-01 0.000000e+00 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1078 1148 NE1_Lyso_138 CA_Lyso_146 1 5.254931e-03 2.036686e-05 ; 0.396332 3.389612e-01 9.802098e-01 4.997250e-05 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1078 1149 NE1_Lyso_138 CB_Lyso_146 1 3.574447e-03 9.475280e-06 ; 0.372018 3.371054e-01 9.458229e-01 5.940750e-05 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1150 -NE1_Lyso_138 C_Lyso_146 1 0.000000e+00 2.734319e-06 ; 0.343878 -2.734319e-06 1.183375e-04 0.000000e+00 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1078 1151 -NE1_Lyso_138 CG1_Lyso_149 1 0.000000e+00 5.117586e-06 ; 0.362317 -5.117586e-06 9.098250e-05 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1176 -NE1_Lyso_138 CG2_Lyso_149 1 0.000000e+00 5.117586e-06 ; 0.362317 -5.117586e-06 9.098250e-05 0.000000e+00 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1078 1177 CE2_Lyso_138 C_Lyso_138 1 1.516067e-03 6.087364e-06 ; 0.398675 9.439473e-02 9.905400e-01 1.610712e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1084 CE2_Lyso_138 O_Lyso_138 1 1.115896e-03 3.440391e-06 ; 0.381502 9.048572e-02 2.654140e-01 4.653044e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1085 CE2_Lyso_138 N_Lyso_139 1 1.609558e-03 7.513020e-06 ; 0.408807 8.620621e-02 2.296254e-01 4.371163e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1079 1086 CE2_Lyso_138 CA_Lyso_139 1 5.649582e-03 6.314887e-05 ; 0.472852 1.263592e-01 7.216926e-01 6.344123e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1087 CE2_Lyso_138 CB_Lyso_139 1 0.000000e+00 1.221006e-06 ; 0.321534 -1.221006e-06 3.702897e-03 6.319210e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1088 -CE2_Lyso_138 CA_Lyso_142 1 0.000000e+00 2.209455e-05 ; 0.409283 -2.209455e-05 1.549000e-05 3.231150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1116 +CE2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.841532e-06 ; 0.344982 -2.841532e-06 0.000000e+00 2.656395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1090 +CE2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.841532e-06 ; 0.344982 -2.841532e-06 0.000000e+00 2.656395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1091 +CE2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.840364e-06 ; 0.344970 -2.840364e-06 0.000000e+00 2.648595e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1092 +CE2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.840364e-06 ; 0.344970 -2.840364e-06 0.000000e+00 2.648595e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1093 +CE2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.732645e-06 ; 0.343860 -2.732645e-06 0.000000e+00 2.019447e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1094 +CE2_Lyso_138 C_Lyso_139 1 0.000000e+00 1.295253e-06 ; 0.323119 -1.295253e-06 0.000000e+00 2.125887e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1096 +CE2_Lyso_138 O_Lyso_139 1 0.000000e+00 1.166340e-06 ; 0.320309 -1.166340e-06 0.000000e+00 4.753411e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1097 +CE2_Lyso_138 N_Lyso_140 1 0.000000e+00 1.613021e-06 ; 0.329081 -1.613021e-06 0.000000e+00 2.270967e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1079 1098 +CE2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.745129e-06 ; 0.370751 -6.745129e-06 0.000000e+00 2.075074e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1099 +CE2_Lyso_138 CB_Lyso_140 1 0.000000e+00 4.736339e-06 ; 0.359987 -4.736339e-06 0.000000e+00 1.759604e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1100 +CE2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.084396e-06 ; 0.318370 -1.084396e-06 0.000000e+00 9.213775e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1101 +CE2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.767813e-06 ; 0.344227 -2.767813e-06 0.000000e+00 1.539975e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1079 1103 +CE2_Lyso_138 C_Lyso_140 1 0.000000e+00 2.705594e-06 ; 0.343575 -2.705594e-06 0.000000e+00 1.886487e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1104 +CE2_Lyso_138 O_Lyso_140 1 0.000000e+00 8.584538e-07 ; 0.312231 -8.584538e-07 0.000000e+00 5.756665e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1105 +CE2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.434877e-05 ; 0.394822 -1.434877e-05 0.000000e+00 2.760350e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1107 +CE2_Lyso_138 CB_Lyso_141 1 0.000000e+00 6.856839e-06 ; 0.371259 -6.856839e-06 0.000000e+00 2.472800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1108 +CE2_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.373627e-06 ; 0.373514 -7.373627e-06 0.000000e+00 4.217125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1109 +CE2_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.839186e-06 ; 0.344958 -2.839186e-06 0.000000e+00 2.640752e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1110 +CE2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.037385e-07 ; 0.313572 -9.037385e-07 0.000000e+00 2.645445e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1111 +CE2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.064386e-06 ; 0.347159 -3.064386e-06 0.000000e+00 4.672275e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1079 1112 CE2_Lyso_138 CB_Lyso_142 1 1.239439e-02 1.772682e-04 ; 0.492683 2.166505e-01 1.077061e-01 1.666090e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1117 CE2_Lyso_138 OG1_Lyso_142 1 3.944148e-03 1.354716e-05 ; 0.388433 2.870769e-01 3.611797e-01 6.946875e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1079 1118 -CE2_Lyso_138 O_Lyso_142 1 0.000000e+00 1.363790e-06 ; 0.324511 -1.363790e-06 2.060750e-05 2.533750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1121 +CE2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.045716e-06 ; 0.361890 -5.045716e-06 0.000000e+00 2.242722e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1119 CE2_Lyso_138 CA_Lyso_145 1 4.825028e-03 7.269185e-05 ; 0.496971 8.006708e-02 6.725860e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1138 CE2_Lyso_138 CB_Lyso_145 1 3.398672e-03 3.437971e-05 ; 0.465049 8.399554e-02 7.254005e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1139 CE2_Lyso_138 CG_Lyso_145 1 7.775356e-03 6.838617e-05 ; 0.454333 2.210102e-01 1.012991e-01 1.367000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1140 @@ -55347,12 +63376,9 @@ CE2_Lyso_138 N_Lyso_146 1 4.231272e-03 1.393547e-05 ; 0.385723 3.211887e- CE2_Lyso_138 CA_Lyso_146 1 2.147427e-03 3.390774e-06 ; 0.341243 3.399994e-01 9.999886e-01 5.003500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1149 CE2_Lyso_138 CB_Lyso_146 1 1.581959e-03 1.840206e-06 ; 0.324299 3.399881e-01 9.997717e-01 4.143000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1150 CE2_Lyso_138 C_Lyso_146 1 6.294048e-03 3.943823e-05 ; 0.429370 2.511208e-01 1.808170e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1079 1151 -CE2_Lyso_138 O_Lyso_146 1 0.000000e+00 8.485916e-07 ; 0.311931 -8.485916e-07 1.214072e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1079 1152 CE2_Lyso_138 CB_Lyso_149 1 1.472695e-02 1.656122e-04 ; 0.473329 3.273960e-01 7.846372e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1079 1175 CE2_Lyso_138 CG1_Lyso_149 1 4.711618e-03 3.818110e-05 ; 0.448174 1.453556e-01 2.362447e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1176 CE2_Lyso_138 CG2_Lyso_149 1 4.711618e-03 3.818110e-05 ; 0.448174 1.453556e-01 2.362447e-02 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1177 -CE2_Lyso_138 CG1_Lyso_150 1 0.000000e+00 7.165055e-06 ; 0.372622 -7.165055e-06 6.106700e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1079 1183 -CE2_Lyso_138 CD_Lyso_150 1 0.000000e+00 5.021040e-06 ; 0.361742 -5.021040e-06 9.578975e-04 2.430000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1079 1185 CE3_Lyso_138 C_Lyso_138 1 0.000000e+00 2.419864e-06 ; 0.340395 -2.419864e-06 9.986660e-01 3.100823e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1084 CE3_Lyso_138 O_Lyso_138 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 2.710446e-01 1.075132e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1085 CE3_Lyso_138 N_Lyso_139 1 4.597741e-04 4.395020e-07 ; 0.313860 1.202453e-01 9.952734e-01 9.841367e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1086 @@ -55361,23 +63387,55 @@ CE3_Lyso_138 CB_Lyso_139 1 2.418048e-03 6.990413e-06 ; 0.377433 2.091063e- CE3_Lyso_138 CG_Lyso_139 1 3.837654e-03 2.231240e-05 ; 0.424046 1.650158e-01 1.490006e-01 6.225232e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1089 CE3_Lyso_138 CD1_Lyso_139 1 2.358779e-03 8.087663e-06 ; 0.388320 1.719854e-01 3.069620e-01 1.121522e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1090 CE3_Lyso_138 CD2_Lyso_139 1 2.358779e-03 8.087663e-06 ; 0.388320 1.719854e-01 3.069620e-01 1.121522e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1091 -CE3_Lyso_138 CE1_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 1.080186e-02 1.105380e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1092 -CE3_Lyso_138 CE2_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 1.080186e-02 1.105380e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1093 -CE3_Lyso_138 C_Lyso_139 1 0.000000e+00 2.070972e-06 ; 0.336007 -2.070972e-06 9.806675e-04 3.069668e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1096 -CE3_Lyso_138 N_Lyso_146 1 0.000000e+00 2.532714e-06 ; 0.341690 -2.532714e-06 1.691750e-05 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1148 +CE3_Lyso_138 CE1_Lyso_139 1 0.000000e+00 4.410400e-06 ; 0.357855 -4.410400e-06 0.000000e+00 1.165639e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1092 +CE3_Lyso_138 CE2_Lyso_139 1 0.000000e+00 4.410400e-06 ; 0.357855 -4.410400e-06 0.000000e+00 1.165639e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1093 +CE3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.058741e-06 ; 0.335841 -2.058741e-06 0.000000e+00 9.155465e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1094 +CE3_Lyso_138 OH_Lyso_139 1 0.000000e+00 1.305607e-06 ; 0.323334 -1.305607e-06 0.000000e+00 3.679650e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1080 1095 +CE3_Lyso_138 C_Lyso_139 1 0.000000e+00 1.918144e-06 ; 0.333867 -1.918144e-06 9.806675e-04 3.069668e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1096 +CE3_Lyso_138 O_Lyso_139 1 0.000000e+00 1.801236e-06 ; 0.332122 -1.801236e-06 0.000000e+00 3.830947e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1097 +CE3_Lyso_138 N_Lyso_140 1 0.000000e+00 5.645050e-07 ; 0.301513 -5.645050e-07 0.000000e+00 7.070982e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1080 1098 +CE3_Lyso_138 CA_Lyso_140 1 0.000000e+00 8.878725e-06 ; 0.379341 -8.878725e-06 0.000000e+00 3.186100e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1099 +CE3_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.128071e-06 ; 0.367799 -6.128071e-06 0.000000e+00 2.553114e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1100 +CE3_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.560372e-06 ; 0.328173 -1.560372e-06 0.000000e+00 1.762351e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1101 +CE3_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.984919e-06 ; 0.334820 -1.984919e-06 0.000000e+00 1.832019e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1102 +CE3_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.696705e-06 ; 0.359735 -4.696705e-06 0.000000e+00 2.455451e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1080 1103 +CE3_Lyso_138 C_Lyso_140 1 0.000000e+00 2.934017e-06 ; 0.345904 -2.934017e-06 0.000000e+00 3.352887e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1104 +CE3_Lyso_138 O_Lyso_140 1 0.000000e+00 1.189143e-06 ; 0.320826 -1.189143e-06 0.000000e+00 8.943460e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1105 +CE3_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.517841e-05 ; 0.396676 -1.517841e-05 0.000000e+00 4.183842e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1107 +CE3_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.163468e-06 ; 0.372615 -7.163468e-06 0.000000e+00 3.394225e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1108 +CE3_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.498757e-06 ; 0.374038 -7.498757e-06 0.000000e+00 4.798977e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1109 +CE3_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.983017e-06 ; 0.346381 -2.983017e-06 0.000000e+00 3.793127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1110 +CE3_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.299860e-07 ; 0.314321 -9.299860e-07 0.000000e+00 3.256005e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1111 +CE3_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.281993e-06 ; 0.349150 -3.281993e-06 0.000000e+00 5.948375e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1080 1112 +CE3_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.462636e-05 ; 0.395453 -1.462636e-05 0.000000e+00 3.172442e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1117 +CE3_Lyso_138 OG1_Lyso_142 1 0.000000e+00 1.163417e-06 ; 0.320242 -1.163417e-06 0.000000e+00 1.629360e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1080 1118 +CE3_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.523828e-06 ; 0.364631 -5.523828e-06 0.000000e+00 4.347295e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1119 CE3_Lyso_138 CA_Lyso_146 1 5.278858e-03 2.049770e-05 ; 0.396455 3.398715e-01 9.975311e-01 4.333000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1149 CE3_Lyso_138 CB_Lyso_146 1 1.951272e-03 2.799766e-06 ; 0.335841 3.399805e-01 9.996251e-01 5.000500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1150 CE3_Lyso_138 C_Lyso_146 1 4.885723e-03 3.154106e-05 ; 0.431510 1.892002e-01 5.492500e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1080 1151 -CE3_Lyso_138 O_Lyso_146 1 0.000000e+00 8.548683e-07 ; 0.312122 -8.548683e-07 1.155255e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1080 1152 CE3_Lyso_138 CB_Lyso_150 1 4.148449e-03 5.927249e-05 ; 0.492600 7.258693e-02 5.824202e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1080 1182 CE3_Lyso_138 CG1_Lyso_150 1 9.856570e-03 7.779791e-05 ; 0.446211 3.121934e-01 5.856271e-01 2.498250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1080 1183 CE3_Lyso_138 CD_Lyso_150 1 7.057369e-03 3.919290e-05 ; 0.420818 3.177008e-01 6.510975e-01 3.114000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1080 1185 -CZ2_Lyso_138 O_Lyso_138 1 0.000000e+00 1.185700e-06 ; 0.320748 -1.185700e-06 8.432250e-05 7.860600e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1085 CZ2_Lyso_138 CA_Lyso_139 1 8.179312e-03 1.099781e-04 ; 0.487639 1.520784e-01 9.954297e-02 5.334525e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1087 -CZ2_Lyso_138 CB_Lyso_139 1 0.000000e+00 8.039756e-06 ; 0.376216 -8.039756e-06 2.474125e-04 1.289870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1088 -CZ2_Lyso_138 CD1_Lyso_139 1 0.000000e+00 3.279035e-06 ; 0.349123 -3.279035e-06 2.597675e-04 1.002615e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1090 -CZ2_Lyso_138 CD2_Lyso_139 1 0.000000e+00 3.279035e-06 ; 0.349123 -3.279035e-06 2.597675e-04 1.002615e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1091 -CZ2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.686363e-05 ; 0.400171 -1.686363e-05 4.285500e-04 2.896115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1117 +CZ2_Lyso_138 CE1_Lyso_139 1 0.000000e+00 2.639088e-06 ; 0.342863 -2.639088e-06 0.000000e+00 1.595635e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1092 +CZ2_Lyso_138 CE2_Lyso_139 1 0.000000e+00 2.639088e-06 ; 0.342863 -2.639088e-06 0.000000e+00 1.595635e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1093 +CZ2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.633990e-06 ; 0.342808 -2.633990e-06 0.000000e+00 1.575285e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1094 +CZ2_Lyso_138 C_Lyso_139 1 0.000000e+00 2.932963e-06 ; 0.345893 -2.932963e-06 0.000000e+00 3.344007e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1096 +CZ2_Lyso_138 O_Lyso_139 1 0.000000e+00 5.608943e-07 ; 0.301352 -5.608943e-07 0.000000e+00 1.437851e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1097 +CZ2_Lyso_138 CA_Lyso_140 1 0.000000e+00 7.035306e-06 ; 0.372055 -7.035306e-06 0.000000e+00 1.284348e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1099 +CZ2_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.176081e-06 ; 0.368038 -6.176081e-06 0.000000e+00 1.306048e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1100 +CZ2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.407769e-06 ; 0.325370 -1.407769e-06 0.000000e+00 1.028755e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1101 +CZ2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.379272e-06 ; 0.324816 -1.379272e-06 0.000000e+00 9.949217e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1102 +CZ2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 6.239463e-06 ; 0.368351 -6.239463e-06 0.000000e+00 1.611448e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1081 1103 +CZ2_Lyso_138 O_Lyso_140 1 0.000000e+00 9.496196e-07 ; 0.314868 -9.496196e-07 0.000000e+00 3.803172e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1105 +CZ2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.486286e-05 ; 0.395982 -1.486286e-05 0.000000e+00 3.571735e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1107 +CZ2_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.237434e-06 ; 0.372934 -7.237434e-06 0.000000e+00 3.663710e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1108 +CZ2_Lyso_138 CG_Lyso_141 1 0.000000e+00 3.641751e-06 ; 0.352189 -3.641751e-06 0.000000e+00 6.237350e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1109 +CZ2_Lyso_138 CD_Lyso_141 1 0.000000e+00 3.097103e-06 ; 0.347467 -3.097103e-06 0.000000e+00 5.055260e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1110 +CZ2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.660670e-07 ; 0.315319 -9.660670e-07 0.000000e+00 4.331708e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1081 1111 +CZ2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 2.516989e-06 ; 0.341513 -2.516989e-06 0.000000e+00 6.624850e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1081 1112 +CZ2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.444455e-05 ; 0.395041 -1.444455e-05 4.285500e-04 2.896115e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1117 +CZ2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.264434e-06 ; 0.363172 -5.264434e-06 0.000000e+00 3.035777e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1119 CZ2_Lyso_138 CA_Lyso_145 1 1.354772e-02 1.919625e-04 ; 0.491917 2.390320e-01 1.432890e-01 1.186000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1138 CZ2_Lyso_138 CB_Lyso_145 1 5.895454e-03 6.142957e-05 ; 0.467351 1.414481e-01 2.191326e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1139 CZ2_Lyso_138 CG_Lyso_145 1 9.580506e-03 8.063297e-05 ; 0.451011 2.845799e-01 3.442358e-01 2.675000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1140 @@ -55393,13 +63451,11 @@ CZ2_Lyso_138 CA_Lyso_149 1 1.411484e-02 1.505085e-04 ; 0.469153 3.309263e- CZ2_Lyso_138 CB_Lyso_149 1 2.717737e-03 5.430973e-06 ; 0.354905 3.399988e-01 9.999764e-01 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1175 CZ2_Lyso_138 CG1_Lyso_149 1 2.471984e-03 4.497401e-06 ; 0.349397 3.396799e-01 9.938590e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1176 CZ2_Lyso_138 CG2_Lyso_149 1 2.471984e-03 4.497401e-06 ; 0.349397 3.396799e-01 9.938590e-01 2.501750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1177 -CZ2_Lyso_138 C_Lyso_149 1 0.000000e+00 2.978944e-06 ; 0.346342 -2.978944e-06 5.529875e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1081 1178 -CZ2_Lyso_138 N_Lyso_150 1 0.000000e+00 1.554795e-06 ; 0.328075 -1.554795e-06 1.176922e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1081 1180 CZ2_Lyso_138 CB_Lyso_150 1 6.430342e-03 8.545244e-05 ; 0.486685 1.209717e-01 1.477700e-02 7.725000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1081 1182 CZ2_Lyso_138 CG1_Lyso_150 1 1.008812e-02 8.949646e-05 ; 0.454987 2.842853e-01 3.422894e-01 4.096000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1081 1183 CZ2_Lyso_138 CD_Lyso_150 1 6.896303e-03 5.566865e-05 ; 0.447884 2.135807e-01 8.780462e-02 2.674000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1081 1185 CZ3_Lyso_138 C_Lyso_138 1 2.761929e-03 1.674381e-05 ; 0.427012 1.138966e-01 1.513813e-01 1.691381e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1084 -CZ3_Lyso_138 O_Lyso_138 1 0.000000e+00 4.925648e-07 ; 0.298107 -4.925648e-07 6.606225e-04 1.581308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1085 +CZ3_Lyso_138 O_Lyso_138 1 0.000000e+00 3.939977e-07 ; 0.292611 -3.939977e-07 6.606225e-04 1.581308e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1085 CZ3_Lyso_138 N_Lyso_139 1 3.685866e-03 1.444659e-05 ; 0.397074 2.351006e-01 3.841511e-01 4.166515e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1086 CZ3_Lyso_138 CA_Lyso_139 1 4.555854e-03 2.709581e-05 ; 0.425653 1.915038e-01 8.989971e-01 2.256140e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1087 CZ3_Lyso_138 CB_Lyso_139 1 4.577749e-03 2.086870e-05 ; 0.407200 2.510432e-01 7.087283e-01 5.656120e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1088 @@ -55408,36 +63464,65 @@ CZ3_Lyso_138 CD1_Lyso_139 1 2.098563e-03 4.801706e-06 ; 0.363005 2.292918e- CZ3_Lyso_138 CD2_Lyso_139 1 2.098563e-03 4.801706e-06 ; 0.363005 2.292918e-01 4.127436e-01 5.006047e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1091 CZ3_Lyso_138 CE1_Lyso_139 1 1.895395e-03 6.851792e-06 ; 0.391758 1.310797e-01 8.534562e-02 6.850965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1092 CZ3_Lyso_138 CE2_Lyso_139 1 1.895395e-03 6.851792e-06 ; 0.391758 1.310797e-01 8.534562e-02 6.850965e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1093 -CZ3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 3.117857e-06 ; 0.347660 -3.117857e-06 1.612350e-04 6.039735e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1094 -CZ3_Lyso_138 C_Lyso_145 1 0.000000e+00 5.401850e-06 ; 0.363953 -5.401850e-06 1.240000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1146 +CZ3_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.247966e-06 ; 0.338311 -2.247966e-06 1.612350e-04 6.039735e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1094 +CZ3_Lyso_138 OH_Lyso_139 1 0.000000e+00 1.312286e-06 ; 0.323471 -1.312286e-06 0.000000e+00 3.823172e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1082 1095 +CZ3_Lyso_138 C_Lyso_139 1 0.000000e+00 1.189208e-06 ; 0.320827 -1.189208e-06 0.000000e+00 1.041940e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1096 +CZ3_Lyso_138 O_Lyso_139 1 0.000000e+00 1.338554e-06 ; 0.324006 -1.338554e-06 0.000000e+00 1.859845e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1097 +CZ3_Lyso_138 N_Lyso_140 1 0.000000e+00 1.665542e-06 ; 0.329961 -1.665542e-06 0.000000e+00 2.852075e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1098 +CZ3_Lyso_138 CA_Lyso_140 1 0.000000e+00 1.064048e-05 ; 0.385106 -1.064048e-05 0.000000e+00 2.305328e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1099 +CZ3_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.659686e-06 ; 0.370358 -6.659686e-06 0.000000e+00 2.103791e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1100 +CZ3_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.939126e-06 ; 0.334170 -1.939126e-06 0.000000e+00 1.752240e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1101 +CZ3_Lyso_138 OD1_Lyso_140 1 0.000000e+00 2.564696e-06 ; 0.342047 -2.564696e-06 0.000000e+00 1.643008e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1102 +CZ3_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.822097e-06 ; 0.360526 -4.822097e-06 0.000000e+00 2.410330e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1082 1103 +CZ3_Lyso_138 C_Lyso_140 1 0.000000e+00 2.802070e-06 ; 0.344580 -2.802070e-06 0.000000e+00 2.405157e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1104 +CZ3_Lyso_138 O_Lyso_140 1 0.000000e+00 9.803437e-07 ; 0.315705 -9.803437e-07 0.000000e+00 4.849690e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1105 +CZ3_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.533817e-05 ; 0.397022 -1.533817e-05 0.000000e+00 4.532680e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1107 +CZ3_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.213050e-06 ; 0.372829 -7.213050e-06 0.000000e+00 3.572585e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1108 +CZ3_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.637828e-06 ; 0.374611 -7.637828e-06 0.000000e+00 5.540325e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1109 +CZ3_Lyso_138 CD_Lyso_141 1 0.000000e+00 3.049362e-06 ; 0.347017 -3.049362e-06 0.000000e+00 4.482717e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1110 +CZ3_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.547191e-07 ; 0.315009 -9.547191e-07 0.000000e+00 3.959750e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1111 +CZ3_Lyso_138 NE2_Lyso_141 1 0.000000e+00 3.586294e-06 ; 0.351739 -3.586294e-06 0.000000e+00 6.377710e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1082 1112 +CZ3_Lyso_138 CA_Lyso_142 1 0.000000e+00 1.311838e-05 ; 0.391883 -1.311838e-05 0.000000e+00 1.489740e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1116 +CZ3_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.540645e-05 ; 0.397169 -1.540645e-05 0.000000e+00 4.690507e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1117 +CZ3_Lyso_138 OG1_Lyso_142 1 0.000000e+00 1.206405e-06 ; 0.321212 -1.206405e-06 0.000000e+00 2.084385e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1082 1118 +CZ3_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.669753e-06 ; 0.365424 -5.669753e-06 0.000000e+00 5.320470e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1119 CZ3_Lyso_138 N_Lyso_146 1 1.840866e-03 9.162423e-06 ; 0.413204 9.246428e-02 8.537897e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1148 CZ3_Lyso_138 CA_Lyso_146 1 2.602942e-03 4.981872e-06 ; 0.352361 3.399982e-01 9.999645e-01 8.749500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1149 CZ3_Lyso_138 CB_Lyso_146 1 1.709735e-03 2.149515e-06 ; 0.328525 3.399830e-01 9.996726e-01 9.999000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1150 CZ3_Lyso_138 C_Lyso_146 1 4.978898e-03 1.868557e-05 ; 0.394211 3.316654e-01 8.518196e-01 1.625000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1151 CZ3_Lyso_138 O_Lyso_146 1 2.704901e-03 5.623085e-06 ; 0.357249 3.252881e-01 7.534473e-01 3.015000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1082 1152 -CZ3_Lyso_138 N_Lyso_147 1 0.000000e+00 1.907625e-06 ; 0.333714 -1.907625e-06 2.546900e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1082 1153 -CZ3_Lyso_138 CA_Lyso_147 1 0.000000e+00 1.580575e-05 ; 0.398017 -1.580575e-05 3.623375e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1154 CZ3_Lyso_138 CB_Lyso_149 1 1.417456e-02 1.511021e-04 ; 0.469130 3.324210e-01 8.642954e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1175 CZ3_Lyso_138 CG1_Lyso_149 1 8.735895e-03 6.102358e-05 ; 0.437218 3.126491e-01 5.907846e-01 2.042250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1176 CZ3_Lyso_138 CG2_Lyso_149 1 8.735895e-03 6.102358e-05 ; 0.437218 3.126491e-01 5.907846e-01 2.042250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1177 -CZ3_Lyso_138 C_Lyso_149 1 0.000000e+00 3.610283e-06 ; 0.351934 -3.610283e-06 1.128200e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1082 1178 CZ3_Lyso_138 CA_Lyso_150 1 1.424508e-02 1.906785e-04 ; 0.487273 2.660531e-01 2.410058e-01 9.542500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1181 CZ3_Lyso_138 CB_Lyso_150 1 1.180991e-02 1.050363e-04 ; 0.455179 3.319664e-01 8.567691e-01 2.502000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1082 1182 CZ3_Lyso_138 CG1_Lyso_150 1 2.188861e-03 3.530043e-06 ; 0.342447 3.393098e-01 9.868069e-01 2.500500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1082 1183 CZ3_Lyso_138 CG2_Lyso_150 1 2.925145e-03 2.137776e-05 ; 0.440524 1.000627e-01 9.882140e-03 2.502000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1184 CZ3_Lyso_138 CD_Lyso_150 1 2.242387e-03 3.705728e-06 ; 0.343843 3.392247e-01 9.851922e-01 5.591750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1082 1185 -CH2_Lyso_138 C_Lyso_138 1 0.000000e+00 3.803792e-06 ; 0.353469 -3.803792e-06 6.931000e-05 7.005500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1084 -CH2_Lyso_138 N_Lyso_139 1 0.000000e+00 1.835822e-06 ; 0.332649 -1.835822e-06 3.477675e-04 3.266750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1086 CH2_Lyso_138 CA_Lyso_139 1 1.086288e-02 1.286796e-04 ; 0.477450 2.292556e-01 2.527698e-01 3.067912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1087 CH2_Lyso_138 CB_Lyso_139 1 6.566923e-03 5.926265e-05 ; 0.456285 1.819209e-01 4.774608e-02 1.242020e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1088 -CH2_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.809585e-06 ; 0.344657 -2.809585e-06 8.470275e-04 2.247800e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1089 CH2_Lyso_138 CD1_Lyso_139 1 4.596424e-03 2.227918e-05 ; 0.411383 2.370724e-01 1.379865e-01 9.470275e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1090 CH2_Lyso_138 CD2_Lyso_139 1 4.596424e-03 2.227918e-05 ; 0.411383 2.370724e-01 1.379865e-01 9.470275e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1091 CH2_Lyso_138 CE1_Lyso_139 1 2.313638e-03 1.276100e-05 ; 0.420338 1.048687e-01 1.512331e-02 2.010305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1092 CH2_Lyso_138 CE2_Lyso_139 1 2.313638e-03 1.276100e-05 ; 0.420338 1.048687e-01 1.512331e-02 2.010305e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1093 -CH2_Lyso_138 CA_Lyso_145 1 0.000000e+00 1.743532e-05 ; 0.401285 -1.743532e-05 1.600875e-04 2.351500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1138 -CH2_Lyso_138 CG_Lyso_145 1 0.000000e+00 9.087093e-06 ; 0.380075 -9.087093e-06 8.386750e-05 2.501500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1140 -CH2_Lyso_138 CD_Lyso_145 1 0.000000e+00 1.136502e-05 ; 0.387226 -1.136502e-05 7.975000e-06 9.778000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1141 +CH2_Lyso_138 CZ_Lyso_139 1 0.000000e+00 2.652066e-06 ; 0.343004 -2.652066e-06 0.000000e+00 1.648632e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1094 +CH2_Lyso_138 C_Lyso_139 1 0.000000e+00 2.713132e-06 ; 0.343655 -2.713132e-06 0.000000e+00 1.922632e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1096 +CH2_Lyso_138 O_Lyso_139 1 0.000000e+00 4.427900e-07 ; 0.295472 -4.427900e-07 0.000000e+00 8.059025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1097 +CH2_Lyso_138 CA_Lyso_140 1 0.000000e+00 6.901397e-06 ; 0.371459 -6.901397e-06 0.000000e+00 1.235816e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1099 +CH2_Lyso_138 CB_Lyso_140 1 0.000000e+00 6.990801e-06 ; 0.371858 -6.990801e-06 0.000000e+00 1.240142e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1100 +CH2_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.571595e-06 ; 0.328369 -1.571595e-06 0.000000e+00 1.001805e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1101 +CH2_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.365908e-06 ; 0.324553 -1.365908e-06 0.000000e+00 9.808007e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1102 +CH2_Lyso_138 ND2_Lyso_140 1 0.000000e+00 4.390147e-06 ; 0.357717 -4.390147e-06 0.000000e+00 1.637140e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1083 1103 +CH2_Lyso_138 O_Lyso_140 1 0.000000e+00 8.904503e-07 ; 0.313185 -8.904503e-07 0.000000e+00 2.381445e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1105 +CH2_Lyso_138 CA_Lyso_141 1 0.000000e+00 1.443777e-05 ; 0.395025 -1.443777e-05 0.000000e+00 2.886280e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1107 +CH2_Lyso_138 CB_Lyso_141 1 0.000000e+00 7.027155e-06 ; 0.372019 -7.027155e-06 0.000000e+00 2.948435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1108 +CH2_Lyso_138 CG_Lyso_141 1 0.000000e+00 7.554343e-06 ; 0.374268 -7.554343e-06 0.000000e+00 5.082582e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1083 1109 +CH2_Lyso_138 CD_Lyso_141 1 0.000000e+00 2.995740e-06 ; 0.346504 -2.995740e-06 0.000000e+00 3.916600e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1110 +CH2_Lyso_138 OE1_Lyso_141 1 0.000000e+00 9.461418e-07 ; 0.314772 -9.461418e-07 0.000000e+00 3.699955e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1111 +CH2_Lyso_138 NE2_Lyso_141 1 0.000000e+00 9.538341e-06 ; 0.381613 -9.538341e-06 0.000000e+00 5.682910e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1083 1112 +CH2_Lyso_138 CB_Lyso_142 1 0.000000e+00 1.463609e-05 ; 0.395475 -1.463609e-05 0.000000e+00 3.187957e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1117 +CH2_Lyso_138 CG2_Lyso_142 1 0.000000e+00 5.358691e-06 ; 0.363710 -5.358691e-06 0.000000e+00 3.458897e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1119 +CH2_Lyso_138 CG_Lyso_143 1 0.000000e+00 5.589970e-06 ; 0.364993 -5.589970e-06 0.000000e+00 1.474905e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1083 1125 CH2_Lyso_138 C_Lyso_145 1 6.029441e-03 3.690455e-05 ; 0.427695 2.462715e-01 1.647077e-01 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1146 CH2_Lyso_138 O_Lyso_145 1 2.585220e-03 9.107806e-06 ; 0.390079 1.834516e-01 4.917327e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1147 CH2_Lyso_138 N_Lyso_146 1 4.588596e-03 1.672434e-05 ; 0.392294 3.147390e-01 6.150275e-01 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1148 @@ -55445,8 +63530,6 @@ CH2_Lyso_138 CA_Lyso_146 1 9.906345e-04 7.215858e-07 ; 0.299959 3.400000e- CH2_Lyso_138 CB_Lyso_146 1 1.499709e-03 1.653770e-06 ; 0.321424 3.400000e-01 1.000000e+00 1.997875e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1150 CH2_Lyso_138 C_Lyso_146 1 2.496341e-03 4.585595e-06 ; 0.349957 3.397443e-01 9.950924e-01 2.502000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1083 1151 CH2_Lyso_138 O_Lyso_146 1 1.104598e-03 8.981603e-07 ; 0.305510 3.396209e-01 9.927325e-01 2.500250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1083 1152 -CH2_Lyso_138 N_Lyso_147 1 0.000000e+00 1.515081e-06 ; 0.327368 -1.515081e-06 1.398197e-03 3.100000e-06 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1153 -CH2_Lyso_138 N_Lyso_149 1 0.000000e+00 2.719076e-06 ; 0.343718 -2.719076e-06 7.537500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1083 1173 CH2_Lyso_138 CA_Lyso_149 1 1.081915e-02 8.644122e-05 ; 0.447117 3.385363e-01 9.722280e-01 4.998500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1174 CH2_Lyso_138 CB_Lyso_149 1 2.570381e-03 4.858080e-06 ; 0.351623 3.399933e-01 9.998720e-01 4.275500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1083 1175 CH2_Lyso_138 CG1_Lyso_149 1 1.868077e-03 2.567783e-06 ; 0.333447 3.397590e-01 9.953741e-01 2.790750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1176 @@ -55459,13 +63542,20 @@ CH2_Lyso_138 CG1_Lyso_150 1 2.660757e-03 5.223463e-06 ; 0.353855 3.388379e- CH2_Lyso_138 CG2_Lyso_150 1 2.909651e-03 2.299478e-05 ; 0.446305 9.204339e-02 8.469028e-03 4.868000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1184 CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e-01 9.700850e-01 7.356750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1083 1185 C_Lyso_138 CG_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 4.051492e-01 9.462907e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1089 - C_Lyso_138 CD1_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.854655e-03 5.076782e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1090 - C_Lyso_138 CD2_Lyso_139 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.854655e-03 5.076782e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1091 + C_Lyso_138 CD1_Lyso_139 1 0.000000e+00 4.817968e-06 ; 0.360500 -4.817968e-06 0.000000e+00 5.071167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1090 + C_Lyso_138 CD2_Lyso_139 1 0.000000e+00 4.817968e-06 ; 0.360500 -4.817968e-06 0.000000e+00 5.071167e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1091 + C_Lyso_138 CE1_Lyso_139 1 0.000000e+00 1.924515e-06 ; 0.333959 -1.924515e-06 0.000000e+00 9.519089e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1092 + C_Lyso_138 CE2_Lyso_139 1 0.000000e+00 1.924515e-06 ; 0.333959 -1.924515e-06 0.000000e+00 9.519089e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1093 + C_Lyso_138 CZ_Lyso_139 1 0.000000e+00 9.428520e-07 ; 0.314681 -9.428520e-07 0.000000e+00 9.817602e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1094 C_Lyso_138 O_Lyso_139 1 0.000000e+00 7.227378e-06 ; 0.372891 -7.227378e-06 9.988414e-01 8.947413e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1097 C_Lyso_138 N_Lyso_140 1 0.000000e+00 5.758082e-07 ; 0.302011 -5.758082e-07 9.999946e-01 9.392532e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1098 C_Lyso_138 CA_Lyso_140 1 0.000000e+00 3.147150e-06 ; 0.347931 -3.147150e-06 9.999844e-01 7.350800e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1099 C_Lyso_138 CB_Lyso_140 1 0.000000e+00 1.421468e-05 ; 0.394513 -1.421468e-05 3.632216e-01 1.596629e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1084 1100 + C_Lyso_138 CG_Lyso_140 1 0.000000e+00 1.589955e-06 ; 0.328687 -1.589955e-06 0.000000e+00 4.561470e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1101 + C_Lyso_138 OD1_Lyso_140 1 0.000000e+00 6.149905e-07 ; 0.303673 -6.149905e-07 0.000000e+00 4.126339e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1102 + C_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.231851e-06 ; 0.338108 -2.231851e-06 0.000000e+00 6.067442e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1084 1103 C_Lyso_138 C_Lyso_140 1 3.136527e-03 1.356795e-05 ; 0.403656 1.812690e-01 9.915747e-01 3.030157e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1104 + C_Lyso_138 O_Lyso_140 1 0.000000e+00 4.969353e-07 ; 0.298326 -4.969353e-07 0.000000e+00 2.537236e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1105 C_Lyso_138 N_Lyso_141 1 1.718016e-03 2.299774e-06 ; 0.331978 3.208554e-01 9.999622e-01 2.082590e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1106 C_Lyso_138 CA_Lyso_141 1 4.891674e-03 2.104823e-05 ; 0.403298 2.842100e-01 1.000000e+00 4.215652e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1107 C_Lyso_138 CB_Lyso_141 1 3.784713e-03 1.200138e-05 ; 0.383295 2.983834e-01 9.815058e-01 3.150007e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1084 1108 @@ -55480,19 +63570,25 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- C_Lyso_138 OG1_Lyso_142 1 3.156003e-03 8.136598e-06 ; 0.370298 3.060357e-01 5.201893e-01 9.785250e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1084 1118 C_Lyso_138 C_Lyso_142 1 6.338213e-03 3.874406e-05 ; 0.427602 2.592200e-01 2.113120e-01 1.148500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1084 1120 C_Lyso_138 O_Lyso_142 1 2.055282e-03 7.451801e-06 ; 0.391951 1.417168e-01 2.202688e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1084 1121 - C_Lyso_138 N_Lyso_143 1 0.000000e+00 2.888300e-06 ; 0.345451 -2.888300e-06 3.617500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1084 1122 C_Lyso_138 CA_Lyso_143 1 1.145255e-02 1.646293e-04 ; 0.493099 1.991760e-01 6.654836e-02 1.897500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1123 - C_Lyso_138 CD_Lyso_143 1 0.000000e+00 7.523816e-06 ; 0.374142 -7.523816e-06 1.452175e-04 1.072575e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1084 1126 C_Lyso_138 CA_Lyso_146 1 1.557241e-02 2.152804e-04 ; 0.489901 2.816095e-01 3.251113e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1084 1149 C_Lyso_138 CB_Lyso_146 1 4.119227e-03 1.248310e-05 ; 0.380409 3.398201e-01 9.965438e-01 2.500750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1084 1150 O_Lyso_138 O_Lyso_138 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1085 O_Lyso_138 CB_Lyso_139 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999513e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1088 + O_Lyso_138 CG_Lyso_139 1 0.000000e+00 2.008123e-06 ; 0.335145 -2.008123e-06 0.000000e+00 3.896132e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1089 + O_Lyso_138 CD1_Lyso_139 1 0.000000e+00 2.558963e-06 ; 0.341984 -2.558963e-06 0.000000e+00 2.100531e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1090 + O_Lyso_138 CD2_Lyso_139 1 0.000000e+00 2.558963e-06 ; 0.341984 -2.558963e-06 0.000000e+00 2.100531e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1091 + O_Lyso_138 CE1_Lyso_139 1 0.000000e+00 6.806112e-07 ; 0.306249 -6.806112e-07 0.000000e+00 3.685987e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1092 + O_Lyso_138 CE2_Lyso_139 1 0.000000e+00 6.806112e-07 ; 0.306249 -6.806112e-07 0.000000e+00 3.685987e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1093 + O_Lyso_138 CZ_Lyso_139 1 0.000000e+00 3.935199e-07 ; 0.292582 -3.935199e-07 0.000000e+00 1.100542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1094 O_Lyso_138 C_Lyso_139 1 0.000000e+00 4.868830e-07 ; 0.297819 -4.868830e-07 1.000000e+00 9.777025e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1096 O_Lyso_138 O_Lyso_139 1 0.000000e+00 5.418799e-06 ; 0.364048 -5.418799e-06 1.000000e+00 8.524133e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1097 O_Lyso_138 N_Lyso_140 1 0.000000e+00 9.026851e-07 ; 0.313541 -9.026851e-07 9.997779e-01 5.749622e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1098 O_Lyso_138 CA_Lyso_140 1 0.000000e+00 2.360488e-06 ; 0.339691 -2.360488e-06 9.992838e-01 4.381181e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1085 1099 - O_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.465542e-06 ; 0.340925 -2.465542e-06 5.739750e-04 1.582921e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1100 - O_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.159970e-05 ; 0.387886 -1.159970e-05 7.393000e-05 2.078458e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1102 + O_Lyso_138 CB_Lyso_140 1 0.000000e+00 2.181970e-06 ; 0.337472 -2.181970e-06 5.739750e-04 1.582921e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1085 1100 + O_Lyso_138 CG_Lyso_140 1 0.000000e+00 7.748697e-07 ; 0.309577 -7.748697e-07 0.000000e+00 8.887959e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1101 + O_Lyso_138 OD1_Lyso_140 1 0.000000e+00 1.023788e-05 ; 0.383870 -1.023788e-05 7.393000e-05 2.078458e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1102 + O_Lyso_138 ND2_Lyso_140 1 0.000000e+00 2.420699e-06 ; 0.340404 -2.420699e-06 0.000000e+00 8.480493e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1085 1103 O_Lyso_138 C_Lyso_140 1 1.516884e-03 2.865159e-06 ; 0.351587 2.007686e-01 9.772741e-01 2.052100e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1085 1104 O_Lyso_138 O_Lyso_140 1 2.183038e-03 1.403148e-05 ; 0.431195 8.491006e-02 4.032646e-01 7.870442e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1105 O_Lyso_138 N_Lyso_141 1 4.341257e-04 1.661493e-07 ; 0.269451 2.835780e-01 9.994371e-01 4.264830e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1106 @@ -55514,7 +63610,7 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- O_Lyso_138 N_Lyso_143 1 2.291921e-03 5.667110e-06 ; 0.367728 2.317276e-01 1.245004e-01 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1085 1122 O_Lyso_138 CA_Lyso_143 1 7.581539e-03 4.871887e-05 ; 0.431178 2.949562e-01 4.203102e-01 2.726500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1085 1123 O_Lyso_138 CD_Lyso_143 1 3.524962e-03 1.750420e-05 ; 0.413046 1.774625e-01 4.382060e-02 2.329850e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1085 1126 - O_Lyso_138 O_Lyso_143 1 0.000000e+00 4.467633e-06 ; 0.358239 -4.467633e-06 5.869500e-05 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1085 1128 + O_Lyso_138 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1128 O_Lyso_138 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1133 O_Lyso_138 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1136 O_Lyso_138 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1085 1147 @@ -55542,21 +63638,22 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- O_Lyso_138 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1085 1284 N_Lyso_139 CD1_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 9.090413e-01 8.254465e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1090 N_Lyso_139 CD2_Lyso_139 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 4.578406e-01 8.299464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1091 + N_Lyso_139 CE1_Lyso_139 1 0.000000e+00 1.349079e-06 ; 0.324217 -1.349079e-06 0.000000e+00 2.466367e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1092 + N_Lyso_139 CE2_Lyso_139 1 0.000000e+00 1.349079e-06 ; 0.324217 -1.349079e-06 0.000000e+00 2.466367e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1093 + N_Lyso_139 CZ_Lyso_139 1 0.000000e+00 7.007572e-07 ; 0.306995 -7.007572e-07 0.000000e+00 2.075760e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1094 N_Lyso_139 CA_Lyso_140 1 0.000000e+00 4.198233e-06 ; 0.356387 -4.198233e-06 1.000000e+00 9.999269e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1099 N_Lyso_139 CB_Lyso_140 1 0.000000e+00 6.007729e-06 ; 0.367191 -6.007729e-06 3.510523e-01 2.273587e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1100 - N_Lyso_139 CG_Lyso_140 1 0.000000e+00 1.362580e-06 ; 0.324487 -1.362580e-06 1.404500e-04 3.032012e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1101 - N_Lyso_139 OD1_Lyso_140 1 0.000000e+00 7.980241e-07 ; 0.310338 -7.980241e-07 2.615000e-06 2.836051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1102 + N_Lyso_139 CG_Lyso_140 1 0.000000e+00 8.259016e-07 ; 0.311227 -8.259016e-07 1.404500e-04 3.032012e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1101 + N_Lyso_139 OD1_Lyso_140 1 0.000000e+00 3.350130e-07 ; 0.288683 -3.350130e-07 2.615000e-06 2.836051e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1102 N_Lyso_139 ND2_Lyso_140 1 0.000000e+00 1.693382e-05 ; 0.400310 -1.693382e-05 7.917285e-03 3.518743e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1086 1103 N_Lyso_139 C_Lyso_140 1 1.570405e-03 8.042105e-06 ; 0.415170 7.666433e-02 2.107040e-01 4.819379e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1086 1104 + N_Lyso_139 O_Lyso_140 1 0.000000e+00 2.377981e-07 ; 0.280555 -2.377981e-07 0.000000e+00 2.119778e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1086 1105 N_Lyso_139 N_Lyso_141 1 3.831361e-03 1.230225e-05 ; 0.384095 2.983057e-01 6.935995e-01 2.229340e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1086 1106 N_Lyso_139 CA_Lyso_141 1 1.256229e-02 1.369308e-04 ; 0.470875 2.881222e-01 3.685177e-01 1.086662e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1107 N_Lyso_139 CB_Lyso_141 1 4.990714e-03 3.846145e-05 ; 0.444437 1.618973e-01 3.247887e-02 5.460625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1108 - N_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.175566e-06 ; 0.356227 -4.175566e-06 8.463175e-04 2.058742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1109 - N_Lyso_139 N_Lyso_142 1 0.000000e+00 1.125763e-06 ; 0.319365 -1.125763e-06 2.215950e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1086 1115 - N_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.356207e-05 ; 0.392971 -1.356207e-05 8.182500e-06 1.491200e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1117 + N_Lyso_139 CG_Lyso_141 1 0.000000e+00 3.876580e-06 ; 0.354028 -3.876580e-06 8.463175e-04 2.058742e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1086 1109 N_Lyso_139 CA_Lyso_146 1 1.039836e-02 1.153344e-04 ; 0.472243 2.343748e-01 1.310065e-01 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1086 1149 N_Lyso_139 CB_Lyso_146 1 3.150497e-03 7.300507e-06 ; 0.363772 3.398953e-01 9.979874e-01 2.501000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1086 1150 - N_Lyso_139 CD_Lyso_150 1 0.000000e+00 3.442649e-06 ; 0.350543 -3.442649e-06 2.715150e-04 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1086 1185 CA_Lyso_139 CE1_Lyso_139 1 0.000000e+00 1.782702e-05 ; 0.402028 -1.782702e-05 9.999749e-01 9.999960e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1092 CA_Lyso_139 CE2_Lyso_139 1 0.000000e+00 1.782702e-05 ; 0.402028 -1.782702e-05 9.999749e-01 9.999960e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1093 CA_Lyso_139 CZ_Lyso_139 1 0.000000e+00 1.496652e-05 ; 0.396211 -1.496652e-05 9.999662e-01 9.993746e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1094 @@ -55570,11 +63667,16 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CA_Lyso_139 CA_Lyso_141 1 0.000000e+00 3.674208e-05 ; 0.427002 -3.674208e-05 9.999753e-01 3.988583e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1107 CA_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.149951e-05 ; 0.439188 -5.149951e-05 3.025681e-01 9.646186e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1108 CA_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.959299e-05 ; 0.405205 -1.959299e-05 5.019760e-03 1.174618e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1109 + CA_Lyso_139 CD_Lyso_141 1 0.000000e+00 4.682881e-06 ; 0.359647 -4.682881e-06 0.000000e+00 9.240082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1110 + CA_Lyso_139 OE1_Lyso_141 1 0.000000e+00 4.801333e-06 ; 0.360396 -4.801333e-06 0.000000e+00 3.997700e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1111 + CA_Lyso_139 NE2_Lyso_141 1 0.000000e+00 6.560125e-06 ; 0.369893 -6.560125e-06 0.000000e+00 1.533717e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1087 1112 CA_Lyso_139 C_Lyso_141 1 0.000000e+00 1.935280e-05 ; 0.404789 -1.935280e-05 6.228225e-02 1.966275e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1113 + CA_Lyso_139 O_Lyso_141 1 0.000000e+00 2.332718e-06 ; 0.339356 -2.332718e-06 0.000000e+00 2.600076e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1114 CA_Lyso_139 N_Lyso_142 1 1.116213e-02 9.437617e-05 ; 0.451356 3.300438e-01 8.256500e-01 1.275860e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1087 1115 CA_Lyso_139 CA_Lyso_142 1 1.859930e-02 3.536411e-04 ; 0.516628 2.445515e-01 9.698747e-01 8.770122e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1116 CA_Lyso_139 CB_Lyso_142 1 2.175042e-02 6.687915e-04 ; 0.559720 1.768417e-01 3.521808e-01 1.171938e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1117 CA_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.147148e-04 ; 0.469499 -1.147148e-04 1.032113e-02 4.830875e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1087 1118 + CA_Lyso_139 CG2_Lyso_142 1 0.000000e+00 1.380224e-05 ; 0.393546 -1.380224e-05 0.000000e+00 9.373075e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1119 CA_Lyso_139 C_Lyso_142 1 1.225580e-02 1.125475e-04 ; 0.457614 3.336474e-01 8.849345e-01 2.227850e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1120 CA_Lyso_139 O_Lyso_142 1 7.651111e-03 4.851916e-05 ; 0.430227 3.016308e-01 4.779143e-01 5.209725e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1087 1121 CA_Lyso_139 N_Lyso_143 1 1.031278e-02 8.639766e-05 ; 0.450666 3.077439e-01 5.375719e-01 7.525750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1087 1122 @@ -55587,8 +63689,6 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CA_Lyso_139 CA_Lyso_146 1 1.203912e-02 1.065741e-04 ; 0.454823 3.399994e-01 9.999875e-01 2.498500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1087 1149 CA_Lyso_139 CB_Lyso_146 1 1.309005e-03 1.259923e-06 ; 0.314220 3.399998e-01 9.999954e-01 2.497250e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1150 CA_Lyso_139 C_Lyso_146 1 1.494802e-02 2.056742e-04 ; 0.489515 2.715988e-01 2.681469e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1087 1151 - CA_Lyso_139 CE_Lyso_147 1 0.000000e+00 3.429289e-05 ; 0.424555 -3.429289e-05 8.653700e-04 2.499500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1158 - CA_Lyso_139 CG1_Lyso_150 1 0.000000e+00 3.185667e-05 ; 0.421956 -3.185667e-05 1.428195e-03 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1087 1183 CA_Lyso_139 CD_Lyso_150 1 1.844383e-02 2.994777e-04 ; 0.503213 2.839734e-01 3.402412e-01 2.273000e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1087 1185 CB_Lyso_139 CZ_Lyso_139 1 0.000000e+00 6.830192e-06 ; 0.371139 -6.830192e-06 9.999951e-01 1.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1094 CB_Lyso_139 CA_Lyso_140 1 0.000000e+00 3.492844e-05 ; 0.425205 -3.492844e-05 1.000000e+00 9.999972e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1099 @@ -55597,12 +63697,28 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CB_Lyso_139 OD1_Lyso_140 1 0.000000e+00 6.193657e-06 ; 0.368125 -6.193657e-06 1.418050e-01 4.839312e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1102 CB_Lyso_139 ND2_Lyso_140 1 1.459801e-03 5.665245e-06 ; 0.396419 9.403910e-02 3.035633e-01 4.970123e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1088 1103 CB_Lyso_139 C_Lyso_140 1 0.000000e+00 5.897328e-06 ; 0.366624 -5.897328e-06 2.510360e-03 5.695636e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1104 + CB_Lyso_139 O_Lyso_140 1 0.000000e+00 1.925425e-06 ; 0.333972 -1.925425e-06 0.000000e+00 2.315988e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1105 + CB_Lyso_139 N_Lyso_141 1 0.000000e+00 3.102044e-06 ; 0.347513 -3.102044e-06 0.000000e+00 8.623178e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1088 1106 + CB_Lyso_139 CA_Lyso_141 1 0.000000e+00 2.595347e-05 ; 0.414810 -2.595347e-05 0.000000e+00 1.215614e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1107 + CB_Lyso_139 CB_Lyso_141 1 0.000000e+00 1.179052e-05 ; 0.388414 -1.179052e-05 0.000000e+00 6.011171e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1108 + CB_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.598161e-05 ; 0.398384 -1.598161e-05 0.000000e+00 7.397802e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1109 + CB_Lyso_139 CD_Lyso_141 1 0.000000e+00 3.633019e-06 ; 0.352119 -3.633019e-06 0.000000e+00 1.943671e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1110 + CB_Lyso_139 OE1_Lyso_141 1 0.000000e+00 2.821454e-06 ; 0.344778 -2.821454e-06 0.000000e+00 9.755647e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1111 + CB_Lyso_139 NE2_Lyso_141 1 0.000000e+00 5.725623e-06 ; 0.365723 -5.725623e-06 0.000000e+00 2.304957e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1088 1112 + CB_Lyso_139 C_Lyso_141 1 0.000000e+00 3.623086e-06 ; 0.352038 -3.623086e-06 0.000000e+00 2.514653e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1113 + CB_Lyso_139 O_Lyso_141 1 0.000000e+00 2.551477e-06 ; 0.341900 -2.551477e-06 0.000000e+00 3.244943e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1088 1114 + CB_Lyso_139 N_Lyso_142 1 0.000000e+00 4.129664e-06 ; 0.355899 -4.129664e-06 0.000000e+00 3.230122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1088 1115 + CB_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.613925e-05 ; 0.398710 -1.613925e-05 0.000000e+00 1.603268e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1116 + CB_Lyso_139 CB_Lyso_142 1 0.000000e+00 2.129883e-05 ; 0.408034 -2.129883e-05 0.000000e+00 1.376304e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1117 + CB_Lyso_139 OG1_Lyso_142 1 0.000000e+00 4.090010e-06 ; 0.355613 -4.090010e-06 0.000000e+00 6.147162e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1088 1118 + CB_Lyso_139 CG2_Lyso_142 1 0.000000e+00 1.862135e-05 ; 0.403491 -1.862135e-05 0.000000e+00 1.096070e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1119 CB_Lyso_139 CA_Lyso_143 1 2.219062e-02 4.076292e-04 ; 0.513668 3.020047e-01 4.813645e-01 1.207165e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1123 CB_Lyso_139 CB_Lyso_143 1 4.800072e-03 7.051093e-05 ; 0.494882 8.169191e-02 6.939473e-03 1.014992e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1124 + CB_Lyso_139 CG_Lyso_143 1 0.000000e+00 1.566816e-05 ; 0.397727 -1.566816e-05 0.000000e+00 3.946952e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1125 + CB_Lyso_139 CD_Lyso_143 1 0.000000e+00 5.408269e-06 ; 0.363989 -5.408269e-06 0.000000e+00 7.301187e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1088 1126 CB_Lyso_139 CA_Lyso_146 1 1.985751e-02 2.948089e-04 ; 0.495758 3.343866e-01 8.976134e-01 2.501000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1088 1149 CB_Lyso_139 CB_Lyso_146 1 3.432710e-03 8.664341e-06 ; 0.368992 3.399998e-01 9.999959e-01 2.500250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1150 CB_Lyso_139 C_Lyso_146 1 4.567052e-03 4.775630e-05 ; 0.467627 1.091896e-01 1.177942e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1088 1151 - CB_Lyso_139 CG_Lyso_147 1 0.000000e+00 1.931860e-05 ; 0.404729 -1.931860e-05 2.783625e-04 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1156 CB_Lyso_139 CG1_Lyso_150 1 1.025030e-02 1.586888e-04 ; 0.499231 1.655261e-01 3.482782e-02 0.000000e+00 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1088 1183 CB_Lyso_139 CD_Lyso_150 1 9.401271e-03 6.952228e-05 ; 0.441390 3.178258e-01 6.526657e-01 2.500500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1088 1185 CG_Lyso_139 OH_Lyso_139 1 0.000000e+00 1.313316e-06 ; 0.323492 -1.313316e-06 1.000000e+00 9.999916e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1089 1095 @@ -55613,36 +63729,60 @@ CH2_Lyso_138 CD_Lyso_150 1 3.295366e-03 8.022123e-06 ; 0.366773 3.384217e- CG_Lyso_139 CG_Lyso_140 1 0.000000e+00 5.320134e-06 ; 0.363491 -5.320134e-06 4.038006e-02 1.181347e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1101 CG_Lyso_139 OD1_Lyso_140 1 0.000000e+00 5.760483e-06 ; 0.365908 -5.760483e-06 3.245206e-02 1.106412e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1102 CG_Lyso_139 ND2_Lyso_140 1 2.108319e-03 1.014727e-05 ; 0.410899 1.095123e-01 9.598425e-02 1.166832e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1103 + CG_Lyso_139 C_Lyso_140 1 0.000000e+00 2.012720e-06 ; 0.335209 -2.012720e-06 0.000000e+00 1.247112e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1104 + CG_Lyso_139 O_Lyso_140 1 0.000000e+00 7.990853e-07 ; 0.310372 -7.990853e-07 0.000000e+00 1.059284e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1105 + CG_Lyso_139 N_Lyso_141 1 0.000000e+00 4.596205e-07 ; 0.296392 -4.596205e-07 0.000000e+00 6.022772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1089 1106 + CG_Lyso_139 CA_Lyso_141 1 0.000000e+00 5.962520e-06 ; 0.366960 -5.962520e-06 0.000000e+00 1.733068e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1107 + CG_Lyso_139 CB_Lyso_141 1 0.000000e+00 2.669175e-06 ; 0.343187 -2.669175e-06 0.000000e+00 1.072460e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1108 + CG_Lyso_139 CG_Lyso_141 1 0.000000e+00 3.181715e-06 ; 0.348248 -3.181715e-06 0.000000e+00 1.886155e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1109 + CG_Lyso_139 CD_Lyso_141 1 0.000000e+00 2.851885e-06 ; 0.345086 -2.851885e-06 0.000000e+00 2.726550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1110 + CG_Lyso_139 OE1_Lyso_141 1 0.000000e+00 9.043282e-07 ; 0.313589 -9.043282e-07 0.000000e+00 2.657817e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1111 + CG_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.193134e-06 ; 0.320916 -1.193134e-06 0.000000e+00 7.136032e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1112 + CG_Lyso_139 O_Lyso_141 1 0.000000e+00 9.911481e-07 ; 0.315994 -9.911481e-07 0.000000e+00 5.282480e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1114 + CG_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.375634e-05 ; 0.393437 -1.375634e-05 0.000000e+00 2.051130e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1116 + CG_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.472111e-05 ; 0.395666 -1.472111e-05 0.000000e+00 3.326757e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1117 + CG_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.173351e-06 ; 0.320469 -1.173351e-06 0.000000e+00 1.724782e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1089 1118 + CG_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.458465e-06 ; 0.364269 -5.458465e-06 0.000000e+00 3.971207e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1119 CG_Lyso_139 CA_Lyso_143 1 1.170424e-02 1.204104e-04 ; 0.466359 2.844215e-01 3.431877e-01 5.115125e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1123 CG_Lyso_139 CB_Lyso_143 1 5.025669e-03 4.094658e-05 ; 0.448577 1.542091e-01 2.801244e-02 3.956475e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1124 - CG_Lyso_139 C_Lyso_143 1 0.000000e+00 4.825091e-06 ; 0.360544 -4.825091e-06 5.297500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1127 + CG_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.898301e-06 ; 0.366629 -5.898301e-06 0.000000e+00 2.118592e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1125 + CG_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.003654e-06 ; 0.367171 -6.003654e-06 0.000000e+00 2.397667e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1089 1126 CG_Lyso_139 CA_Lyso_146 1 1.265193e-02 1.287536e-04 ; 0.465515 3.108096e-01 5.702386e-01 9.267500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1149 CG_Lyso_139 CB_Lyso_146 1 3.026227e-03 6.742368e-06 ; 0.361398 3.395709e-01 9.917770e-01 2.501250e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1150 CG_Lyso_139 C_Lyso_146 1 5.183890e-03 3.061331e-05 ; 0.425150 2.194529e-01 9.830845e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1089 1151 - CG_Lyso_139 O_Lyso_146 1 0.000000e+00 1.172919e-06 ; 0.320459 -1.172919e-06 9.329500e-05 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1089 1152 CG_Lyso_139 N_Lyso_147 1 1.826423e-03 9.188347e-06 ; 0.413942 9.076231e-02 8.262807e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1089 1153 CG_Lyso_139 CA_Lyso_147 1 1.163893e-02 1.577642e-04 ; 0.488295 2.146631e-01 8.965265e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1089 1154 - CG_Lyso_139 CB_Lyso_147 1 0.000000e+00 7.790254e-06 ; 0.375229 -7.790254e-06 3.201450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1155 CG_Lyso_139 CG_Lyso_147 1 8.016618e-03 7.296878e-05 ; 0.456938 2.201838e-01 9.970095e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1156 - CG_Lyso_139 CD_Lyso_147 1 0.000000e+00 6.853838e-06 ; 0.371245 -6.853838e-06 8.422025e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1157 CG_Lyso_139 CE_Lyso_147 1 6.009869e-03 5.514343e-05 ; 0.457550 1.637481e-01 3.365640e-02 2.620250e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1158 - CG_Lyso_139 NZ_Lyso_147 1 0.000000e+00 3.779194e-06 ; 0.353278 -3.779194e-06 7.341250e-05 1.906500e-05 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1089 1159 CG_Lyso_139 CG1_Lyso_150 1 7.667993e-03 7.104499e-05 ; 0.458292 2.069045e-01 7.721910e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1089 1183 - CG_Lyso_139 CG2_Lyso_150 1 0.000000e+00 5.691241e-06 ; 0.365539 -5.691241e-06 3.787825e-04 0.000000e+00 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1184 CG_Lyso_139 CD_Lyso_150 1 5.704622e-03 2.542781e-05 ; 0.405677 3.199519e-01 6.799218e-01 2.497750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1089 1185 CD1_Lyso_139 C_Lyso_139 1 0.000000e+00 1.556641e-06 ; 0.328107 -1.556641e-06 9.999905e-01 8.980090e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1096 CD1_Lyso_139 O_Lyso_139 1 0.000000e+00 1.364735e-06 ; 0.324529 -1.364735e-06 9.995788e-01 2.811878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1097 CD1_Lyso_139 N_Lyso_140 1 0.000000e+00 9.645560e-06 ; 0.381968 -9.645560e-06 9.267802e-01 3.833549e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1098 CD1_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.281777e-05 ; 0.410383 -2.281777e-05 9.376556e-01 3.054365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1099 -CD1_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.582166e-05 ; 0.414634 -2.582166e-05 2.174424e-01 5.658881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1100 +CD1_Lyso_139 CB_Lyso_140 1 0.000000e+00 5.305663e-06 ; 0.363408 -5.305663e-06 0.000000e+00 5.561316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1100 CD1_Lyso_139 CG_Lyso_140 1 1.741313e-03 5.248621e-06 ; 0.380068 1.444270e-01 2.646859e-01 1.643457e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1101 CD1_Lyso_139 OD1_Lyso_140 1 6.054870e-04 6.515188e-07 ; 0.320113 1.406769e-01 2.064803e-01 1.377989e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1102 CD1_Lyso_139 ND2_Lyso_140 1 9.961374e-04 1.683370e-06 ; 0.345125 1.473665e-01 2.510475e-01 1.473052e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1090 1103 -CD1_Lyso_139 N_Lyso_143 1 0.000000e+00 3.035224e-06 ; 0.346883 -3.035224e-06 1.912500e-06 3.583250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1122 +CD1_Lyso_139 C_Lyso_140 1 0.000000e+00 2.441060e-06 ; 0.340642 -2.441060e-06 0.000000e+00 1.134755e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1104 +CD1_Lyso_139 O_Lyso_140 1 0.000000e+00 2.272281e-06 ; 0.338614 -2.272281e-06 0.000000e+00 1.080828e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1105 +CD1_Lyso_139 N_Lyso_141 1 0.000000e+00 8.827891e-07 ; 0.312959 -8.827891e-07 0.000000e+00 1.772047e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1090 1106 +CD1_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.434592e-06 ; 0.381265 -9.434592e-06 0.000000e+00 4.892210e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1107 +CD1_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.314633e-06 ; 0.363460 -5.314633e-06 0.000000e+00 2.925788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1108 +CD1_Lyso_139 CG_Lyso_141 1 0.000000e+00 6.014230e-06 ; 0.367225 -6.014230e-06 0.000000e+00 3.333208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1090 1109 +CD1_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.237238e-06 ; 0.321888 -1.237238e-06 0.000000e+00 1.076496e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1110 +CD1_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.175607e-06 ; 0.320520 -1.175607e-06 0.000000e+00 7.143932e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1111 +CD1_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.449329e-06 ; 0.340738 -2.449329e-06 0.000000e+00 1.419018e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1090 1112 +CD1_Lyso_139 C_Lyso_141 1 0.000000e+00 2.928751e-06 ; 0.345852 -2.928751e-06 0.000000e+00 3.308730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1113 +CD1_Lyso_139 O_Lyso_141 1 0.000000e+00 1.141083e-06 ; 0.319725 -1.141083e-06 0.000000e+00 6.740890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1114 +CD1_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.500236e-05 ; 0.396290 -1.500236e-05 0.000000e+00 3.830437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1116 +CD1_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.557609e-05 ; 0.397531 -1.557609e-05 0.000000e+00 5.106807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1117 +CD1_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.199884e-06 ; 0.321066 -1.199884e-06 0.000000e+00 2.007940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1090 1118 +CD1_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.108067e-06 ; 0.362261 -5.108067e-06 0.000000e+00 5.725070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1090 1119 CD1_Lyso_139 CA_Lyso_143 1 8.236236e-03 6.414971e-05 ; 0.445223 2.643643e-01 2.332999e-01 8.406600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1123 CD1_Lyso_139 CB_Lyso_143 1 4.197137e-03 2.168314e-05 ; 0.415778 2.031067e-01 7.177724e-02 1.105340e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1124 CD1_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.599115e-06 ; 0.365042 -5.599115e-06 3.926735e-03 4.062855e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1125 -CD1_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.039419e-06 ; 0.376214 -8.039419e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1126 +CD1_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.460969e-06 ; 0.369424 -6.460969e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1090 1126 CD1_Lyso_139 C_Lyso_143 1 1.375574e-03 5.952491e-06 ; 0.403679 7.947106e-02 6.649162e-03 1.531000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1090 1127 CD1_Lyso_139 O_Lyso_143 1 1.386229e-03 3.090088e-06 ; 0.361429 1.554674e-01 2.869894e-02 8.445000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1090 1128 CD1_Lyso_139 CA_Lyso_146 1 6.084751e-03 2.726259e-05 ; 0.406026 3.395146e-01 9.907028e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1090 1149 @@ -55664,15 +63804,29 @@ CD2_Lyso_139 C_Lyso_139 1 0.000000e+00 1.556641e-06 ; 0.328107 -1.556641e- CD2_Lyso_139 O_Lyso_139 1 0.000000e+00 1.364735e-06 ; 0.324529 -1.364735e-06 9.995788e-01 2.811878e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1097 CD2_Lyso_139 N_Lyso_140 1 0.000000e+00 9.645560e-06 ; 0.381968 -9.645560e-06 9.267802e-01 3.833549e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1098 CD2_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.281777e-05 ; 0.410383 -2.281777e-05 9.376556e-01 3.054365e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1099 -CD2_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.582166e-05 ; 0.414634 -2.582166e-05 2.174424e-01 5.658881e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1100 +CD2_Lyso_139 CB_Lyso_140 1 0.000000e+00 5.305663e-06 ; 0.363408 -5.305663e-06 0.000000e+00 5.561316e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1100 CD2_Lyso_139 CG_Lyso_140 1 1.741313e-03 5.248621e-06 ; 0.380068 1.444270e-01 2.646859e-01 1.643457e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1101 CD2_Lyso_139 OD1_Lyso_140 1 6.054870e-04 6.515188e-07 ; 0.320113 1.406769e-01 2.064803e-01 1.377989e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1102 CD2_Lyso_139 ND2_Lyso_140 1 9.961374e-04 1.683370e-06 ; 0.345125 1.473665e-01 2.510475e-01 1.473052e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1091 1103 -CD2_Lyso_139 N_Lyso_143 1 0.000000e+00 3.035224e-06 ; 0.346883 -3.035224e-06 1.912500e-06 3.583250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1122 +CD2_Lyso_139 C_Lyso_140 1 0.000000e+00 2.441060e-06 ; 0.340642 -2.441060e-06 0.000000e+00 1.134755e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1104 +CD2_Lyso_139 O_Lyso_140 1 0.000000e+00 2.272281e-06 ; 0.338614 -2.272281e-06 0.000000e+00 1.080828e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1105 +CD2_Lyso_139 N_Lyso_141 1 0.000000e+00 8.827891e-07 ; 0.312959 -8.827891e-07 0.000000e+00 1.772047e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1091 1106 +CD2_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.434592e-06 ; 0.381265 -9.434592e-06 0.000000e+00 4.892210e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1107 +CD2_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.314633e-06 ; 0.363460 -5.314633e-06 0.000000e+00 2.925788e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1108 +CD2_Lyso_139 CG_Lyso_141 1 0.000000e+00 6.014230e-06 ; 0.367225 -6.014230e-06 0.000000e+00 3.333208e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1091 1109 +CD2_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.237238e-06 ; 0.321888 -1.237238e-06 0.000000e+00 1.076496e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1110 +CD2_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.175607e-06 ; 0.320520 -1.175607e-06 0.000000e+00 7.143932e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1111 +CD2_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.449329e-06 ; 0.340738 -2.449329e-06 0.000000e+00 1.419018e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1091 1112 +CD2_Lyso_139 C_Lyso_141 1 0.000000e+00 2.928751e-06 ; 0.345852 -2.928751e-06 0.000000e+00 3.308730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1113 +CD2_Lyso_139 O_Lyso_141 1 0.000000e+00 1.141083e-06 ; 0.319725 -1.141083e-06 0.000000e+00 6.740890e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1114 +CD2_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.500236e-05 ; 0.396290 -1.500236e-05 0.000000e+00 3.830437e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1116 +CD2_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.557609e-05 ; 0.397531 -1.557609e-05 0.000000e+00 5.106807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1117 +CD2_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.199884e-06 ; 0.321066 -1.199884e-06 0.000000e+00 2.007940e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1091 1118 +CD2_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.108067e-06 ; 0.362261 -5.108067e-06 0.000000e+00 5.725070e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1091 1119 CD2_Lyso_139 CA_Lyso_143 1 8.236236e-03 6.414971e-05 ; 0.445223 2.643643e-01 2.332999e-01 8.406600e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1123 CD2_Lyso_139 CB_Lyso_143 1 4.197137e-03 2.168314e-05 ; 0.415778 2.031067e-01 7.177724e-02 1.105340e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1124 CD2_Lyso_139 CG_Lyso_143 1 0.000000e+00 5.599115e-06 ; 0.365042 -5.599115e-06 3.926735e-03 4.062855e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1125 -CD2_Lyso_139 CD_Lyso_143 1 0.000000e+00 8.039419e-06 ; 0.376214 -8.039419e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1126 +CD2_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.460969e-06 ; 0.369424 -6.460969e-06 2.256550e-04 4.102707e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1091 1126 CD2_Lyso_139 C_Lyso_143 1 1.375574e-03 5.952491e-06 ; 0.403679 7.947106e-02 6.649162e-03 1.531000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1091 1127 CD2_Lyso_139 O_Lyso_143 1 1.386229e-03 3.090088e-06 ; 0.361429 1.554674e-01 2.869894e-02 8.445000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1091 1128 CD2_Lyso_139 CA_Lyso_146 1 6.084751e-03 2.726259e-05 ; 0.406026 3.395146e-01 9.907028e-01 2.500750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1091 1149 @@ -55692,17 +63846,32 @@ CD2_Lyso_139 CG2_Lyso_150 1 4.647851e-03 2.226917e-05 ; 0.410590 2.425159e- CD2_Lyso_139 CD_Lyso_150 1 1.206776e-03 1.111318e-06 ; 0.311914 3.276080e-01 7.878446e-01 2.574500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1091 1185 CE1_Lyso_139 C_Lyso_139 1 1.223117e-03 5.170818e-06 ; 0.402113 7.232977e-02 9.319446e-01 2.317033e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1096 CE1_Lyso_139 O_Lyso_139 1 1.101673e-03 2.418099e-06 ; 0.360499 1.254790e-01 8.248945e-01 7.375202e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1097 -CE1_Lyso_139 N_Lyso_140 1 0.000000e+00 1.268527e-05 ; 0.390788 -1.268527e-05 1.284245e-02 9.942074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1098 -CE1_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.840112e-05 ; 0.417937 -2.840112e-05 1.344517e-01 1.243090e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1099 +CE1_Lyso_139 N_Lyso_140 1 0.000000e+00 1.200382e-06 ; 0.321078 -1.200382e-06 0.000000e+00 9.827980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1098 +CE1_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.060745e-05 ; 0.385006 -1.060745e-05 0.000000e+00 1.217983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1099 CE1_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.891151e-06 ; 0.345480 -2.891151e-06 3.090302e-03 2.105498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1100 CE1_Lyso_139 CG_Lyso_140 1 1.706376e-03 8.959203e-06 ; 0.416901 8.124942e-02 3.684452e-02 7.715672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1101 CE1_Lyso_139 OD1_Lyso_140 1 8.278227e-04 1.626662e-06 ; 0.353910 1.053216e-01 6.048515e-02 7.970385e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1102 CE1_Lyso_139 ND2_Lyso_140 1 1.391920e-03 4.749401e-06 ; 0.388005 1.019834e-01 6.474311e-02 9.097475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1103 +CE1_Lyso_139 C_Lyso_140 1 0.000000e+00 1.870376e-06 ; 0.333166 -1.870376e-06 0.000000e+00 5.307840e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1104 +CE1_Lyso_139 O_Lyso_140 1 0.000000e+00 1.528280e-06 ; 0.327605 -1.528280e-06 0.000000e+00 8.039003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1105 +CE1_Lyso_139 N_Lyso_141 1 0.000000e+00 5.987826e-07 ; 0.302998 -5.987826e-07 0.000000e+00 8.737740e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1092 1106 +CE1_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.940385e-06 ; 0.382928 -9.940385e-06 0.000000e+00 4.340974e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1107 +CE1_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.986374e-06 ; 0.367082 -5.986374e-06 0.000000e+00 2.986771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1108 +CE1_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.728803e-06 ; 0.374981 -7.728803e-06 0.000000e+00 3.416052e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1109 +CE1_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.956900e-06 ; 0.334424 -1.956900e-06 0.000000e+00 1.549878e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1110 +CE1_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.707900e-06 ; 0.330653 -1.707900e-06 0.000000e+00 1.067025e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1111 +CE1_Lyso_139 NE2_Lyso_141 1 0.000000e+00 4.097955e-06 ; 0.355670 -4.097955e-06 0.000000e+00 1.808726e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1112 +CE1_Lyso_139 C_Lyso_141 1 0.000000e+00 2.901097e-06 ; 0.345579 -2.901097e-06 0.000000e+00 3.086192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1113 +CE1_Lyso_139 O_Lyso_141 1 0.000000e+00 9.846393e-07 ; 0.315820 -9.846393e-07 0.000000e+00 5.017340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1114 +CE1_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.506346e-05 ; 0.396424 -1.506346e-05 0.000000e+00 3.949575e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1116 +CE1_Lyso_139 CB_Lyso_142 1 0.000000e+00 6.864581e-06 ; 0.371294 -6.864581e-06 0.000000e+00 6.479220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1117 +CE1_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.238622e-06 ; 0.321918 -1.238622e-06 0.000000e+00 2.506900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1092 1118 +CE1_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.069990e-06 ; 0.362035 -5.069990e-06 0.000000e+00 7.780762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1119 CE1_Lyso_139 CA_Lyso_143 1 6.172817e-03 3.982061e-05 ; 0.431457 2.392207e-01 1.438105e-01 1.244457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1123 CE1_Lyso_139 CB_Lyso_143 1 1.961795e-03 6.279674e-06 ; 0.383896 1.532182e-01 2.782337e-02 1.458712e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1092 1124 +CE1_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.554656e-06 ; 0.369867 -6.554656e-06 0.000000e+00 4.579955e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1092 1126 CE1_Lyso_139 C_Lyso_143 1 1.748872e-03 6.420920e-06 ; 0.392771 1.190855e-01 1.425029e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1127 CE1_Lyso_139 O_Lyso_143 1 1.309913e-03 2.206395e-06 ; 0.344937 1.944204e-01 6.072886e-02 1.887250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1128 -CE1_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.288356e-05 ; 0.410482 -2.288356e-05 1.043000e-05 1.433550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1130 CE1_Lyso_139 CA_Lyso_146 1 7.747870e-03 4.549255e-05 ; 0.424743 3.298864e-01 8.231536e-01 4.324250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1149 CE1_Lyso_139 CB_Lyso_146 1 3.711575e-03 1.022349e-05 ; 0.374404 3.368659e-01 9.414748e-01 7.365500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1150 CE1_Lyso_139 C_Lyso_146 1 1.948287e-03 2.913088e-06 ; 0.338156 3.257558e-01 7.602595e-01 2.498750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1151 @@ -55715,7 +63884,6 @@ CE1_Lyso_139 CD_Lyso_147 1 5.047370e-03 1.976538e-05 ; 0.397015 3.222295e- CE1_Lyso_139 CE_Lyso_147 1 2.727868e-03 6.007494e-06 ; 0.360699 3.096659e-01 5.578256e-01 1.926350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1158 CE1_Lyso_139 NZ_Lyso_147 1 2.149319e-03 6.692796e-06 ; 0.382136 1.725576e-01 3.987387e-02 1.517700e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1092 1159 CE1_Lyso_139 C_Lyso_147 1 4.683692e-03 2.738753e-05 ; 0.424451 2.002459e-01 6.793274e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1092 1160 -CE1_Lyso_139 O_Lyso_147 1 0.000000e+00 8.732945e-07 ; 0.312678 -8.732945e-07 9.985400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1092 1161 CE1_Lyso_139 CA_Lyso_150 1 1.202254e-02 1.462638e-04 ; 0.479575 2.470563e-01 1.672137e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1181 CE1_Lyso_139 CB_Lyso_150 1 4.108565e-03 1.297663e-05 ; 0.383041 3.252060e-01 7.522583e-01 1.915000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1092 1182 CE1_Lyso_139 CG1_Lyso_150 1 2.754510e-03 5.820588e-06 ; 0.358223 3.258830e-01 7.621221e-01 2.738750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1092 1183 @@ -55723,17 +63891,32 @@ CE1_Lyso_139 CG2_Lyso_150 1 2.494797e-03 5.539471e-06 ; 0.361193 2.808937e- CE1_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e-01 7.806116e-01 1.008225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1092 1185 CE2_Lyso_139 C_Lyso_139 1 1.223117e-03 5.170818e-06 ; 0.402113 7.232977e-02 9.319446e-01 2.317033e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1096 CE2_Lyso_139 O_Lyso_139 1 1.101673e-03 2.418099e-06 ; 0.360499 1.254790e-01 8.248945e-01 7.375202e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1097 -CE2_Lyso_139 N_Lyso_140 1 0.000000e+00 1.268527e-05 ; 0.390788 -1.268527e-05 1.284245e-02 9.942074e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1098 -CE2_Lyso_139 CA_Lyso_140 1 0.000000e+00 2.840112e-05 ; 0.417937 -2.840112e-05 1.344517e-01 1.243090e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1099 +CE2_Lyso_139 N_Lyso_140 1 0.000000e+00 1.200382e-06 ; 0.321078 -1.200382e-06 0.000000e+00 9.827980e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1098 +CE2_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.060745e-05 ; 0.385006 -1.060745e-05 0.000000e+00 1.217983e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1099 CE2_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.891151e-06 ; 0.345480 -2.891151e-06 3.090302e-03 2.105498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1100 CE2_Lyso_139 CG_Lyso_140 1 1.706376e-03 8.959203e-06 ; 0.416901 8.124942e-02 3.684452e-02 7.715672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1101 CE2_Lyso_139 OD1_Lyso_140 1 8.278227e-04 1.626662e-06 ; 0.353910 1.053216e-01 6.048515e-02 7.970385e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1102 CE2_Lyso_139 ND2_Lyso_140 1 1.391920e-03 4.749401e-06 ; 0.388005 1.019834e-01 6.474311e-02 9.097475e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1103 +CE2_Lyso_139 C_Lyso_140 1 0.000000e+00 1.870376e-06 ; 0.333166 -1.870376e-06 0.000000e+00 5.307840e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1104 +CE2_Lyso_139 O_Lyso_140 1 0.000000e+00 1.528280e-06 ; 0.327605 -1.528280e-06 0.000000e+00 8.039003e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1105 +CE2_Lyso_139 N_Lyso_141 1 0.000000e+00 5.987826e-07 ; 0.302998 -5.987826e-07 0.000000e+00 8.737740e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1093 1106 +CE2_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.940385e-06 ; 0.382928 -9.940385e-06 0.000000e+00 4.340974e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1107 +CE2_Lyso_139 CB_Lyso_141 1 0.000000e+00 5.986374e-06 ; 0.367082 -5.986374e-06 0.000000e+00 2.986771e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1108 +CE2_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.728803e-06 ; 0.374981 -7.728803e-06 0.000000e+00 3.416052e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1109 +CE2_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.956900e-06 ; 0.334424 -1.956900e-06 0.000000e+00 1.549878e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1110 +CE2_Lyso_139 OE1_Lyso_141 1 0.000000e+00 1.707900e-06 ; 0.330653 -1.707900e-06 0.000000e+00 1.067025e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1111 +CE2_Lyso_139 NE2_Lyso_141 1 0.000000e+00 4.097955e-06 ; 0.355670 -4.097955e-06 0.000000e+00 1.808726e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1112 +CE2_Lyso_139 C_Lyso_141 1 0.000000e+00 2.901097e-06 ; 0.345579 -2.901097e-06 0.000000e+00 3.086192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1113 +CE2_Lyso_139 O_Lyso_141 1 0.000000e+00 9.846393e-07 ; 0.315820 -9.846393e-07 0.000000e+00 5.017340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1114 +CE2_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.506346e-05 ; 0.396424 -1.506346e-05 0.000000e+00 3.949575e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1116 +CE2_Lyso_139 CB_Lyso_142 1 0.000000e+00 6.864581e-06 ; 0.371294 -6.864581e-06 0.000000e+00 6.479220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1117 +CE2_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.238622e-06 ; 0.321918 -1.238622e-06 0.000000e+00 2.506900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1093 1118 +CE2_Lyso_139 CG2_Lyso_142 1 0.000000e+00 5.069990e-06 ; 0.362035 -5.069990e-06 0.000000e+00 7.780762e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1119 CE2_Lyso_139 CA_Lyso_143 1 6.172817e-03 3.982061e-05 ; 0.431457 2.392207e-01 1.438105e-01 1.244457e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1123 CE2_Lyso_139 CB_Lyso_143 1 1.961795e-03 6.279674e-06 ; 0.383896 1.532182e-01 2.782337e-02 1.458712e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1093 1124 +CE2_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.554656e-06 ; 0.369867 -6.554656e-06 0.000000e+00 4.579955e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1093 1126 CE2_Lyso_139 C_Lyso_143 1 1.748872e-03 6.420920e-06 ; 0.392771 1.190855e-01 1.425029e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1127 CE2_Lyso_139 O_Lyso_143 1 1.309913e-03 2.206395e-06 ; 0.344937 1.944204e-01 6.072886e-02 1.887250e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1128 -CE2_Lyso_139 CA_Lyso_144 1 0.000000e+00 2.288356e-05 ; 0.410482 -2.288356e-05 1.043000e-05 1.433550e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1130 CE2_Lyso_139 CA_Lyso_146 1 7.747870e-03 4.549255e-05 ; 0.424743 3.298864e-01 8.231536e-01 4.324250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1149 CE2_Lyso_139 CB_Lyso_146 1 3.711575e-03 1.022349e-05 ; 0.374404 3.368659e-01 9.414748e-01 7.365500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1150 CE2_Lyso_139 C_Lyso_146 1 1.948287e-03 2.913088e-06 ; 0.338156 3.257558e-01 7.602595e-01 2.498750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1151 @@ -55746,7 +63929,6 @@ CE2_Lyso_139 CD_Lyso_147 1 5.047370e-03 1.976538e-05 ; 0.397015 3.222295e- CE2_Lyso_139 CE_Lyso_147 1 2.727868e-03 6.007494e-06 ; 0.360699 3.096659e-01 5.578256e-01 1.926350e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1158 CE2_Lyso_139 NZ_Lyso_147 1 2.149319e-03 6.692796e-06 ; 0.382136 1.725576e-01 3.987387e-02 1.517700e-04 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1093 1159 CE2_Lyso_139 C_Lyso_147 1 4.683692e-03 2.738753e-05 ; 0.424451 2.002459e-01 6.793274e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1093 1160 -CE2_Lyso_139 O_Lyso_147 1 0.000000e+00 8.732945e-07 ; 0.312678 -8.732945e-07 9.985400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1093 1161 CE2_Lyso_139 CA_Lyso_150 1 1.202254e-02 1.462638e-04 ; 0.479575 2.470563e-01 1.672137e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1181 CE2_Lyso_139 CB_Lyso_150 1 4.108565e-03 1.297663e-05 ; 0.383041 3.252060e-01 7.522583e-01 1.915000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1093 1182 CE2_Lyso_139 CG1_Lyso_150 1 2.754510e-03 5.820588e-06 ; 0.358223 3.258830e-01 7.621221e-01 2.738750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1093 1183 @@ -55754,11 +63936,31 @@ CE2_Lyso_139 CG2_Lyso_150 1 2.494797e-03 5.539471e-06 ; 0.361193 2.808937e- CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e-01 7.806116e-01 1.008225e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1093 1185 CZ_Lyso_139 C_Lyso_139 1 0.000000e+00 3.191081e-06 ; 0.348333 -3.191081e-06 3.997453e-02 2.471021e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1096 CZ_Lyso_139 O_Lyso_139 1 1.174090e-03 4.076632e-06 ; 0.389135 8.453591e-02 7.889540e-02 1.550913e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1097 - CZ_Lyso_139 CA_Lyso_140 1 0.000000e+00 1.105794e-05 ; 0.386343 -1.105794e-05 3.010675e-04 4.472121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1099 - CZ_Lyso_139 ND2_Lyso_140 1 0.000000e+00 4.246216e-06 ; 0.356725 -4.246216e-06 8.649750e-05 5.505030e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1103 + CZ_Lyso_139 N_Lyso_140 1 0.000000e+00 6.862203e-07 ; 0.306459 -6.862203e-07 0.000000e+00 1.764842e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1094 1098 + CZ_Lyso_139 CA_Lyso_140 1 0.000000e+00 7.934510e-06 ; 0.375803 -7.934510e-06 3.010675e-04 4.472121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1099 + CZ_Lyso_139 CB_Lyso_140 1 0.000000e+00 2.822464e-06 ; 0.344788 -2.822464e-06 0.000000e+00 8.137497e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1100 + CZ_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.013075e-06 ; 0.346671 -3.013075e-06 0.000000e+00 4.091332e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1101 + CZ_Lyso_139 OD1_Lyso_140 1 0.000000e+00 9.722138e-07 ; 0.315486 -9.722138e-07 0.000000e+00 4.547570e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1102 + CZ_Lyso_139 ND2_Lyso_140 1 0.000000e+00 3.129500e-06 ; 0.347768 -3.129500e-06 8.649750e-05 5.505030e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1103 + CZ_Lyso_139 C_Lyso_140 1 0.000000e+00 1.338723e-06 ; 0.324009 -1.338723e-06 0.000000e+00 2.119220e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1104 + CZ_Lyso_139 O_Lyso_140 1 0.000000e+00 2.172065e-06 ; 0.337344 -2.172065e-06 0.000000e+00 5.405127e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1105 + CZ_Lyso_139 N_Lyso_141 1 0.000000e+00 1.623053e-06 ; 0.329251 -1.623053e-06 0.000000e+00 2.371977e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1094 1106 + CZ_Lyso_139 CA_Lyso_141 1 0.000000e+00 7.771250e-06 ; 0.375152 -7.771250e-06 0.000000e+00 2.660391e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1107 + CZ_Lyso_139 CB_Lyso_141 1 0.000000e+00 4.133297e-06 ; 0.355925 -4.133297e-06 0.000000e+00 1.931938e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1108 + CZ_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.416383e-06 ; 0.357895 -4.416383e-06 0.000000e+00 2.290535e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1109 + CZ_Lyso_139 CD_Lyso_141 1 0.000000e+00 1.203539e-06 ; 0.321148 -1.203539e-06 0.000000e+00 1.051915e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1110 + CZ_Lyso_139 OE1_Lyso_141 1 0.000000e+00 6.095613e-07 ; 0.303448 -6.095613e-07 0.000000e+00 9.447417e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1111 + CZ_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.994178e-06 ; 0.334950 -1.994178e-06 0.000000e+00 1.494212e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1094 1112 + CZ_Lyso_139 C_Lyso_141 1 0.000000e+00 2.633563e-06 ; 0.342804 -2.633563e-06 0.000000e+00 1.573590e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1113 + CZ_Lyso_139 O_Lyso_141 1 0.000000e+00 9.446173e-07 ; 0.314730 -9.446173e-07 0.000000e+00 3.655595e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1114 + CZ_Lyso_139 CA_Lyso_142 1 0.000000e+00 1.435414e-05 ; 0.394834 -1.435414e-05 0.000000e+00 2.767792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1116 + CZ_Lyso_139 CB_Lyso_142 1 0.000000e+00 5.397360e-06 ; 0.363928 -5.397360e-06 0.000000e+00 6.295012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1117 + CZ_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.245399e-06 ; 0.322064 -1.245399e-06 0.000000e+00 2.606157e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1094 1118 + CZ_Lyso_139 CG2_Lyso_142 1 0.000000e+00 2.630326e-06 ; 0.342768 -2.630326e-06 0.000000e+00 8.215022e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1119 CZ_Lyso_139 CA_Lyso_143 1 7.220708e-03 5.690094e-05 ; 0.446091 2.290763e-01 1.183079e-01 1.202300e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1123 CZ_Lyso_139 CB_Lyso_143 1 3.428268e-03 1.612827e-05 ; 0.409341 1.821805e-01 4.798511e-02 1.185232e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1124 - CZ_Lyso_139 CG_Lyso_143 1 0.000000e+00 9.818873e-06 ; 0.382536 -9.818873e-06 2.641500e-05 3.883250e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1125 + CZ_Lyso_139 CG_Lyso_143 1 0.000000e+00 6.414166e-06 ; 0.369200 -6.414166e-06 2.641500e-05 3.883250e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1125 + CZ_Lyso_139 CD_Lyso_143 1 0.000000e+00 6.387327e-06 ; 0.369071 -6.387327e-06 0.000000e+00 3.762742e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1094 1126 CZ_Lyso_139 C_Lyso_143 1 1.636628e-03 7.829307e-06 ; 0.410483 8.552963e-02 7.471335e-03 2.514000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1094 1127 CZ_Lyso_139 O_Lyso_143 1 1.150702e-03 2.486277e-06 ; 0.359554 1.331424e-01 1.867656e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1094 1128 CZ_Lyso_139 CA_Lyso_146 1 9.559971e-03 9.438335e-05 ; 0.463169 2.420794e-01 1.519428e-01 4.983000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1094 1149 @@ -55777,10 +63979,23 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CZ_Lyso_139 CG1_Lyso_150 1 5.966171e-03 3.741868e-05 ; 0.429436 2.378170e-01 1.399779e-01 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1094 1183 CZ_Lyso_139 CG2_Lyso_150 1 4.088514e-03 1.731875e-05 ; 0.402246 2.412983e-01 1.496763e-01 2.499500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1184 CZ_Lyso_139 CD_Lyso_150 1 7.553392e-03 4.728446e-05 ; 0.429302 3.016516e-01 4.781054e-01 4.818500e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1094 1185 + OH_Lyso_139 O_Lyso_140 1 0.000000e+00 3.983745e-07 ; 0.292881 -3.983745e-07 0.000000e+00 7.294740e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1105 + OH_Lyso_139 CA_Lyso_141 1 0.000000e+00 4.250166e-06 ; 0.356753 -4.250166e-06 0.000000e+00 8.234015e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1107 + OH_Lyso_139 CB_Lyso_141 1 0.000000e+00 1.746197e-06 ; 0.331264 -1.746197e-06 0.000000e+00 8.740192e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1108 + OH_Lyso_139 CG_Lyso_141 1 0.000000e+00 1.968874e-06 ; 0.334594 -1.968874e-06 0.000000e+00 1.209620e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1109 + OH_Lyso_139 CD_Lyso_141 1 0.000000e+00 8.305129e-07 ; 0.311372 -8.305129e-07 0.000000e+00 9.043302e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1095 1110 + OH_Lyso_139 OE1_Lyso_141 1 0.000000e+00 9.293902e-07 ; 0.314304 -9.293902e-07 0.000000e+00 9.140355e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1111 + OH_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.582227e-06 ; 0.342242 -2.582227e-06 0.000000e+00 1.251137e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1095 1112 + OH_Lyso_139 O_Lyso_141 1 0.000000e+00 3.657044e-07 ; 0.290800 -3.657044e-07 0.000000e+00 1.501755e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1114 + OH_Lyso_139 CA_Lyso_142 1 0.000000e+00 6.181693e-06 ; 0.368066 -6.181693e-06 0.000000e+00 2.396332e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1116 + OH_Lyso_139 CB_Lyso_142 1 0.000000e+00 3.468163e-06 ; 0.350759 -3.468163e-06 0.000000e+00 6.774620e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1117 + OH_Lyso_139 OG1_Lyso_142 1 0.000000e+00 5.614577e-07 ; 0.301377 -5.614577e-07 0.000000e+00 3.134442e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1095 1118 + OH_Lyso_139 CG2_Lyso_142 1 0.000000e+00 3.144245e-06 ; 0.347904 -3.144245e-06 0.000000e+00 8.548035e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1119 OH_Lyso_139 CA_Lyso_143 1 2.480541e-03 1.558868e-05 ; 0.429580 9.867869e-02 1.050684e-02 1.573320e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1123 OH_Lyso_139 CB_Lyso_143 1 1.283495e-03 4.005759e-06 ; 0.382280 1.028119e-01 1.041899e-02 1.351717e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1124 + OH_Lyso_139 CG_Lyso_143 1 0.000000e+00 2.817134e-06 ; 0.344734 -2.817134e-06 0.000000e+00 3.866492e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1125 + OH_Lyso_139 CD_Lyso_143 1 0.000000e+00 2.769532e-06 ; 0.344245 -2.769532e-06 0.000000e+00 3.404567e-03 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1095 1126 OH_Lyso_139 CA_Lyso_146 1 2.803642e-03 2.460452e-05 ; 0.454167 7.986754e-02 6.700085e-03 1.210725e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1149 - OH_Lyso_139 CB_Lyso_146 1 0.000000e+00 2.167809e-06 ; 0.337289 -2.167809e-06 1.082172e-03 1.750125e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1150 OH_Lyso_139 C_Lyso_146 1 1.801236e-03 4.753420e-06 ; 0.371740 1.706378e-01 3.842771e-02 5.750000e-08 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1095 1151 OH_Lyso_139 O_Lyso_146 1 6.341246e-04 1.164360e-06 ; 0.349933 8.633800e-02 7.588462e-03 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1095 1152 OH_Lyso_139 N_Lyso_147 1 1.324943e-03 1.941683e-06 ; 0.337026 2.260248e-01 1.115610e-01 0.000000e+00 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1153 @@ -55795,8 +64010,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- OH_Lyso_139 CB_Lyso_150 1 2.880670e-03 8.661738e-06 ; 0.379914 2.395091e-01 1.446107e-01 2.501000e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1095 1182 OH_Lyso_139 CG1_Lyso_150 1 8.788324e-04 1.435245e-06 ; 0.343165 1.345321e-01 1.918275e-02 4.817500e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1095 1183 OH_Lyso_139 CG2_Lyso_150 1 8.717245e-04 8.730270e-07 ; 0.316306 2.176060e-01 9.487611e-02 3.511000e-05 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1095 1184 - OH_Lyso_139 NH1_Lyso_154 1 0.000000e+00 7.699748e-07 ; 0.309414 -7.699748e-07 5.000525e-04 9.314250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1214 - OH_Lyso_139 NH2_Lyso_154 1 0.000000e+00 7.699748e-07 ; 0.309414 -7.699748e-07 5.000525e-04 9.314250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1095 1215 C_Lyso_139 CG_Lyso_140 1 0.000000e+00 3.663452e-06 ; 0.352363 -3.663452e-06 9.287472e-01 9.389055e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1101 C_Lyso_139 OD1_Lyso_140 1 0.000000e+00 1.338391e-06 ; 0.324003 -1.338391e-06 3.580240e-01 4.156166e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1102 C_Lyso_139 ND2_Lyso_140 1 0.000000e+00 5.224934e-06 ; 0.362944 -5.224934e-06 5.401076e-01 4.948622e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1096 1103 @@ -55804,11 +64017,17 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- C_Lyso_139 N_Lyso_141 1 0.000000e+00 1.327309e-06 ; 0.323778 -1.327309e-06 9.999838e-01 9.390045e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1106 C_Lyso_139 CA_Lyso_141 1 0.000000e+00 9.177144e-06 ; 0.380387 -9.177144e-06 9.999795e-01 7.420266e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1107 C_Lyso_139 CB_Lyso_141 1 0.000000e+00 4.270904e-05 ; 0.432391 -4.270904e-05 5.043512e-02 1.826116e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1108 - C_Lyso_139 CG_Lyso_141 1 0.000000e+00 7.405127e-06 ; 0.373647 -7.405127e-06 2.560650e-04 1.632632e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1109 + C_Lyso_139 CG_Lyso_141 1 0.000000e+00 5.732611e-06 ; 0.365760 -5.732611e-06 2.560650e-04 1.632632e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1096 1109 + C_Lyso_139 CD_Lyso_141 1 0.000000e+00 3.120871e-06 ; 0.347688 -3.120871e-06 0.000000e+00 5.367007e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1110 + C_Lyso_139 OE1_Lyso_141 1 0.000000e+00 8.707386e-07 ; 0.312601 -8.707386e-07 0.000000e+00 2.037565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1111 + C_Lyso_139 NE2_Lyso_141 1 0.000000e+00 1.125823e-06 ; 0.319366 -1.125823e-06 0.000000e+00 8.823342e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1096 1112 C_Lyso_139 C_Lyso_141 1 2.167082e-03 1.335188e-05 ; 0.428165 8.793223e-02 1.335204e-01 2.458671e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1113 + C_Lyso_139 O_Lyso_141 1 0.000000e+00 4.452007e-07 ; 0.295606 -4.452007e-07 0.000000e+00 2.028944e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1114 C_Lyso_139 N_Lyso_142 1 4.388659e-03 1.608716e-05 ; 0.392667 2.993121e-01 6.233207e-01 1.965027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1115 C_Lyso_139 CA_Lyso_142 1 1.252546e-02 1.420205e-04 ; 0.473979 2.761699e-01 8.022745e-01 3.948012e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1116 - C_Lyso_139 CB_Lyso_142 1 0.000000e+00 4.877751e-06 ; 0.360871 -4.877751e-06 1.118002e-03 6.085765e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1117 + C_Lyso_139 CB_Lyso_142 1 0.000000e+00 4.371606e-06 ; 0.357591 -4.371606e-06 1.118002e-03 6.085765e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1117 + C_Lyso_139 OG1_Lyso_142 1 0.000000e+00 1.260663e-06 ; 0.322391 -1.260663e-06 0.000000e+00 2.844330e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1096 1118 + C_Lyso_139 CG2_Lyso_142 1 0.000000e+00 2.008425e-06 ; 0.335149 -2.008425e-06 0.000000e+00 5.898420e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1096 1119 C_Lyso_139 C_Lyso_142 1 6.811606e-03 3.713003e-05 ; 0.419514 3.124020e-01 5.879823e-01 9.188000e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1120 C_Lyso_139 O_Lyso_142 1 1.738388e-03 6.604202e-06 ; 0.395014 1.143966e-01 1.302083e-02 2.124350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1096 1121 C_Lyso_139 N_Lyso_143 1 4.843040e-03 1.886001e-05 ; 0.396647 3.109097e-01 5.713377e-01 5.150500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1096 1122 @@ -55816,7 +64035,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- C_Lyso_139 CB_Lyso_143 1 6.937106e-03 3.643958e-05 ; 0.416933 3.301592e-01 8.274855e-01 4.998500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1124 C_Lyso_139 CG_Lyso_143 1 6.366683e-03 3.221641e-05 ; 0.414344 3.145497e-01 6.127907e-01 3.299500e-05 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1125 C_Lyso_139 CD_Lyso_143 1 7.532530e-03 4.421257e-05 ; 0.424718 3.208307e-01 6.915173e-01 1.478525e-04 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1096 1126 - C_Lyso_139 C_Lyso_143 1 0.000000e+00 2.808780e-06 ; 0.344649 -2.808780e-06 8.487475e-04 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1096 1127 C_Lyso_139 CA_Lyso_146 1 1.332461e-02 1.851423e-04 ; 0.490315 2.397416e-01 1.452591e-01 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1096 1149 C_Lyso_139 CB_Lyso_146 1 4.127844e-03 1.256345e-05 ; 0.380684 3.390609e-01 9.820910e-01 2.499750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1096 1150 O_Lyso_139 O_Lyso_139 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1097 @@ -55828,14 +64046,18 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- O_Lyso_139 O_Lyso_140 1 0.000000e+00 1.091047e-05 ; 0.385911 -1.091047e-05 9.970219e-01 8.854136e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1105 O_Lyso_139 N_Lyso_141 1 0.000000e+00 2.390211e-06 ; 0.340045 -2.390211e-06 8.379039e-01 6.153336e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1106 O_Lyso_139 CA_Lyso_141 1 0.000000e+00 1.027565e-05 ; 0.383988 -1.027565e-05 4.656838e-01 4.696916e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1107 - O_Lyso_139 CB_Lyso_141 1 0.000000e+00 3.493737e-06 ; 0.350973 -3.493737e-06 2.266000e-05 1.963959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1108 - O_Lyso_139 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1111 + O_Lyso_139 CB_Lyso_141 1 0.000000e+00 2.214435e-06 ; 0.337887 -2.214435e-06 2.266000e-05 1.963959e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1108 + O_Lyso_139 CG_Lyso_141 1 0.000000e+00 4.139375e-06 ; 0.355968 -4.139375e-06 0.000000e+00 1.883290e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1109 + O_Lyso_139 CD_Lyso_141 1 0.000000e+00 5.129305e-07 ; 0.299115 -5.129305e-07 0.000000e+00 2.406620e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1110 + O_Lyso_139 OE1_Lyso_141 1 0.000000e+00 6.334817e-06 ; 0.368817 -6.334817e-06 0.000000e+00 4.865101e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1111 + O_Lyso_139 NE2_Lyso_141 1 0.000000e+00 2.982416e-06 ; 0.346376 -2.982416e-06 0.000000e+00 2.089615e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1097 1112 O_Lyso_139 C_Lyso_141 1 0.000000e+00 1.212979e-06 ; 0.321357 -1.212979e-06 5.368125e-02 1.629415e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1113 O_Lyso_139 O_Lyso_141 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 8.057002e-03 6.768789e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1114 O_Lyso_139 N_Lyso_142 1 9.578546e-04 1.101080e-06 ; 0.323658 2.083148e-01 2.383243e-01 4.327997e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1115 O_Lyso_139 CA_Lyso_142 1 4.273546e-03 2.080666e-05 ; 0.411689 2.194393e-01 4.650732e-01 6.818257e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1116 O_Lyso_139 CB_Lyso_142 1 0.000000e+00 1.879585e-06 ; 0.333302 -1.879585e-06 4.749647e-03 8.749072e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1117 - O_Lyso_139 OG1_Lyso_142 1 0.000000e+00 5.406663e-07 ; 0.300431 -5.406663e-07 2.031825e-04 4.941217e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1097 1118 + O_Lyso_139 OG1_Lyso_142 1 0.000000e+00 4.318578e-07 ; 0.294857 -4.318578e-07 2.031825e-04 4.941217e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1097 1118 + O_Lyso_139 CG2_Lyso_142 1 0.000000e+00 3.951155e-06 ; 0.354590 -3.951155e-06 0.000000e+00 7.611207e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1097 1119 O_Lyso_139 C_Lyso_142 1 2.118022e-03 3.563526e-06 ; 0.344872 3.147176e-01 6.147745e-01 1.626450e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1097 1120 O_Lyso_139 O_Lyso_142 1 3.504973e-03 1.047547e-05 ; 0.379532 2.931810e-01 8.280035e-01 2.937152e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1097 1121 O_Lyso_139 N_Lyso_143 1 1.185173e-03 1.054038e-06 ; 0.310108 3.331559e-01 8.766049e-01 7.353250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1097 1122 @@ -55851,9 +64073,7 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- O_Lyso_139 CA_Lyso_146 1 6.047788e-03 4.450495e-05 ; 0.441031 2.054588e-01 7.510058e-02 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1097 1149 O_Lyso_139 CB_Lyso_146 1 1.869362e-03 2.670264e-06 ; 0.335591 3.271695e-01 7.812244e-01 2.500000e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1097 1150 O_Lyso_139 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1152 - O_Lyso_139 CG_Lyso_147 1 0.000000e+00 2.307894e-06 ; 0.339053 -2.307894e-06 5.580550e-04 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1156 O_Lyso_139 CE_Lyso_147 1 1.925767e-03 1.004245e-05 ; 0.416427 9.232251e-02 8.514637e-03 0.000000e+00 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1097 1158 - O_Lyso_139 NZ_Lyso_147 1 0.000000e+00 1.285126e-06 ; 0.322908 -1.285126e-06 3.821750e-05 0.000000e+00 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1097 1159 O_Lyso_139 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1161 O_Lyso_139 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1172 O_Lyso_139 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1097 1179 @@ -55878,12 +64098,12 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- N_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.812368e-06 ; 0.353535 -3.812368e-06 9.999977e-01 9.999366e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1107 N_Lyso_140 CB_Lyso_141 1 0.000000e+00 4.913003e-06 ; 0.361087 -4.913003e-06 6.211969e-01 1.927728e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1098 1108 N_Lyso_140 CG_Lyso_141 1 0.000000e+00 3.396294e-05 ; 0.424213 -3.396294e-05 1.406758e-02 1.071057e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1098 1109 - N_Lyso_140 NE2_Lyso_141 1 0.000000e+00 1.784752e-06 ; 0.331868 -1.784752e-06 4.324550e-04 1.225692e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1098 1112 N_Lyso_140 C_Lyso_141 1 0.000000e+00 2.031312e-06 ; 0.335466 -2.031312e-06 5.889292e-02 3.476141e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1098 1113 + N_Lyso_140 O_Lyso_141 1 0.000000e+00 2.137689e-07 ; 0.278075 -2.137689e-07 0.000000e+00 1.480475e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1098 1114 N_Lyso_140 N_Lyso_142 1 3.181120e-03 1.151833e-05 ; 0.391864 2.196396e-01 1.184449e-01 1.729795e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1098 1115 N_Lyso_140 CA_Lyso_142 1 7.241561e-03 8.262497e-05 ; 0.474475 1.586694e-01 3.052284e-02 9.082975e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1116 - N_Lyso_140 C_Lyso_142 1 0.000000e+00 1.814787e-06 ; 0.332329 -1.814787e-06 3.809950e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1098 1120 - N_Lyso_140 N_Lyso_143 1 0.000000e+00 9.649825e-07 ; 0.315290 -9.649825e-07 7.370275e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1098 1122 + N_Lyso_140 CB_Lyso_142 1 0.000000e+00 8.021373e-06 ; 0.376144 -8.021373e-06 0.000000e+00 2.118680e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1117 + N_Lyso_140 CG2_Lyso_142 1 0.000000e+00 2.912897e-06 ; 0.345696 -2.912897e-06 0.000000e+00 2.161227e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1098 1119 N_Lyso_140 CA_Lyso_143 1 1.077580e-02 9.433625e-05 ; 0.453981 3.077236e-01 5.373621e-01 4.146750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1098 1123 N_Lyso_140 CB_Lyso_143 1 4.633152e-03 2.762898e-05 ; 0.425842 1.942354e-01 6.051303e-02 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1098 1124 N_Lyso_140 CG_Lyso_143 1 6.061687e-03 3.510602e-05 ; 0.423771 2.616648e-01 2.214905e-01 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1098 1125 @@ -55899,6 +64119,8 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CA_Lyso_140 N_Lyso_142 1 0.000000e+00 6.207774e-06 ; 0.368195 -6.207774e-06 9.998762e-01 4.436697e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1099 1115 CA_Lyso_140 CA_Lyso_142 1 0.000000e+00 4.417241e-05 ; 0.433607 -4.417241e-05 9.988477e-01 4.020673e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1099 1116 CA_Lyso_140 CB_Lyso_142 1 0.000000e+00 5.120280e-05 ; 0.438976 -5.120280e-05 1.927395e-03 1.656084e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1099 1117 + CA_Lyso_140 OG1_Lyso_142 1 0.000000e+00 3.791054e-06 ; 0.353370 -3.791054e-06 0.000000e+00 4.357294e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1099 1118 + CA_Lyso_140 CG2_Lyso_142 1 0.000000e+00 1.833072e-05 ; 0.402963 -1.833072e-05 0.000000e+00 8.534073e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1099 1119 CA_Lyso_140 C_Lyso_142 1 8.260352e-03 1.050711e-04 ; 0.483149 1.623507e-01 3.784764e-01 1.664481e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1099 1120 CA_Lyso_140 O_Lyso_142 1 0.000000e+00 1.927477e-06 ; 0.334002 -1.927477e-06 2.742948e-03 2.693728e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1099 1121 CA_Lyso_140 N_Lyso_143 1 1.009710e-02 8.033052e-05 ; 0.446801 3.172873e-01 6.459377e-01 2.192150e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1099 1122 @@ -55906,7 +64128,6 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CA_Lyso_140 CB_Lyso_143 1 9.544539e-03 6.758631e-05 ; 0.438212 3.369699e-01 9.433609e-01 3.701375e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1124 CA_Lyso_140 CG_Lyso_143 1 4.844187e-03 1.737464e-05 ; 0.391245 3.376495e-01 9.557778e-01 4.067925e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1125 CA_Lyso_140 CD_Lyso_143 1 7.752193e-03 4.558327e-05 ; 0.424845 3.295973e-01 9.907548e-01 1.743937e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1099 1126 - CA_Lyso_140 C_Lyso_143 1 0.000000e+00 1.539704e-05 ; 0.397149 -1.539704e-05 4.447225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1099 1127 CA_Lyso_140 CB_Lyso_146 1 9.455596e-03 1.792543e-04 ; 0.516373 1.246948e-01 1.587450e-02 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1099 1150 CB_Lyso_140 CA_Lyso_141 1 0.000000e+00 3.727700e-05 ; 0.427517 -3.727700e-05 1.000000e+00 9.999942e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1107 CB_Lyso_140 CB_Lyso_141 1 0.000000e+00 1.719347e-05 ; 0.400818 -1.719347e-05 7.721147e-01 5.131307e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1100 1108 @@ -55915,10 +64136,21 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CB_Lyso_140 OE1_Lyso_141 1 5.911774e-04 6.144165e-07 ; 0.318266 1.422043e-01 2.875797e-02 1.863635e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1111 CB_Lyso_140 NE2_Lyso_141 1 1.995213e-03 9.041556e-06 ; 0.406795 1.100716e-01 4.677668e-02 5.625537e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1100 1112 CB_Lyso_140 C_Lyso_141 1 0.000000e+00 6.184180e-06 ; 0.368078 -6.184180e-06 1.838983e-03 5.751625e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1113 + CB_Lyso_140 O_Lyso_141 1 0.000000e+00 1.909096e-06 ; 0.333735 -1.909096e-06 0.000000e+00 2.238558e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1114 + CB_Lyso_140 N_Lyso_142 1 0.000000e+00 2.960850e-06 ; 0.346166 -2.960850e-06 0.000000e+00 9.341086e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1100 1115 + CB_Lyso_140 CA_Lyso_142 1 0.000000e+00 2.551005e-05 ; 0.414215 -2.551005e-05 0.000000e+00 1.274050e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1116 + CB_Lyso_140 CB_Lyso_142 1 0.000000e+00 2.696369e-05 ; 0.416132 -2.696369e-05 0.000000e+00 8.792986e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1117 + CB_Lyso_140 OG1_Lyso_142 1 0.000000e+00 4.148849e-06 ; 0.356036 -4.148849e-06 0.000000e+00 3.948924e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1100 1118 + CB_Lyso_140 CG2_Lyso_142 1 0.000000e+00 1.336816e-05 ; 0.392500 -1.336816e-05 0.000000e+00 6.029834e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1100 1119 + CB_Lyso_140 C_Lyso_142 1 0.000000e+00 3.359086e-06 ; 0.349826 -3.359086e-06 0.000000e+00 2.056816e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1120 + CB_Lyso_140 O_Lyso_142 1 0.000000e+00 2.208721e-06 ; 0.337815 -2.208721e-06 0.000000e+00 3.299085e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1121 CB_Lyso_140 CA_Lyso_143 1 8.546698e-03 1.794453e-04 ; 0.525237 1.017665e-01 5.405460e-02 7.627340e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1100 1123 CB_Lyso_140 CB_Lyso_143 1 8.943708e-03 1.053692e-04 ; 0.477016 1.897849e-01 5.554650e-02 1.050925e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1124 CB_Lyso_140 CG_Lyso_143 1 1.088626e-02 1.084636e-04 ; 0.463875 2.731576e-01 2.768911e-01 1.443905e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1125 CB_Lyso_140 CD_Lyso_143 1 8.040789e-03 1.104472e-04 ; 0.489376 1.463466e-01 4.925046e-02 2.947107e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1100 1126 + CB_Lyso_140 CG_Lyso_144 1 0.000000e+00 6.487612e-06 ; 0.369550 -6.487612e-06 0.000000e+00 1.688715e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1100 1132 + CB_Lyso_140 OD1_Lyso_144 1 0.000000e+00 2.113265e-06 ; 0.336573 -2.113265e-06 0.000000e+00 1.977990e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1100 1133 + CB_Lyso_140 ND2_Lyso_144 1 0.000000e+00 7.203271e-06 ; 0.372787 -7.203271e-06 0.000000e+00 3.548942e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1100 1134 CG_Lyso_140 O_Lyso_140 1 0.000000e+00 7.774921e-07 ; 0.309664 -7.774921e-07 8.724722e-01 7.002630e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1105 CG_Lyso_140 N_Lyso_141 1 0.000000e+00 4.114981e-06 ; 0.355793 -4.114981e-06 6.724298e-01 8.235446e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1101 1106 CG_Lyso_140 CA_Lyso_141 1 0.000000e+00 2.057233e-05 ; 0.406856 -2.057233e-05 5.046256e-01 4.622078e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1107 @@ -55927,9 +64159,20 @@ CE2_Lyso_139 CD_Lyso_150 1 1.548124e-03 1.831609e-06 ; 0.325215 3.271287e- CG_Lyso_140 CD_Lyso_141 1 2.896990e-03 1.511066e-05 ; 0.416443 1.388515e-01 2.973626e-02 2.055455e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1110 CG_Lyso_140 OE1_Lyso_141 1 5.126557e-04 6.212321e-07 ; 0.326516 1.057640e-01 1.102798e-02 6.088225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1111 CG_Lyso_140 NE2_Lyso_141 1 9.571243e-04 1.693806e-06 ; 0.347789 1.352113e-01 3.240397e-02 2.402377e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1101 1112 - CG_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.521754e-05 ; 0.396761 -1.521754e-05 8.850675e-04 2.620840e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1123 + CG_Lyso_140 C_Lyso_141 1 0.000000e+00 2.111630e-06 ; 0.336551 -2.111630e-06 0.000000e+00 1.488078e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1113 + CG_Lyso_140 O_Lyso_141 1 0.000000e+00 8.233950e-07 ; 0.311148 -8.233950e-07 0.000000e+00 1.084089e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1114 + CG_Lyso_140 N_Lyso_142 1 0.000000e+00 7.642627e-07 ; 0.309222 -7.642627e-07 0.000000e+00 1.861653e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1101 1115 + CG_Lyso_140 CA_Lyso_142 1 0.000000e+00 7.614430e-06 ; 0.374515 -7.614430e-06 0.000000e+00 3.616334e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1116 + CG_Lyso_140 CB_Lyso_142 1 0.000000e+00 8.245862e-06 ; 0.377010 -8.245862e-06 0.000000e+00 3.067989e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1117 + CG_Lyso_140 OG1_Lyso_142 1 0.000000e+00 8.771172e-07 ; 0.312791 -8.771172e-07 0.000000e+00 1.607822e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1101 1118 + CG_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.989045e-06 ; 0.354873 -3.989045e-06 0.000000e+00 2.809574e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1101 1119 + CG_Lyso_140 C_Lyso_142 1 0.000000e+00 2.898932e-06 ; 0.345557 -2.898932e-06 0.000000e+00 3.069422e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1101 1120 + CG_Lyso_140 O_Lyso_142 1 0.000000e+00 4.585494e-07 ; 0.296334 -4.585494e-07 0.000000e+00 9.591302e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1121 + CG_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.424531e-05 ; 0.394584 -1.424531e-05 8.850675e-04 2.620840e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1101 1123 CG_Lyso_140 CG_Lyso_143 1 3.596921e-03 2.129873e-05 ; 0.425341 1.518617e-01 2.677523e-02 1.140210e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1101 1125 CG_Lyso_140 CD_Lyso_143 1 0.000000e+00 5.796276e-06 ; 0.366097 -5.796276e-06 2.003562e-03 2.613222e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1101 1126 + CG_Lyso_140 OD1_Lyso_144 1 0.000000e+00 8.302635e-07 ; 0.311364 -8.302635e-07 0.000000e+00 1.479242e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1101 1133 + CG_Lyso_140 ND2_Lyso_144 1 0.000000e+00 2.879460e-06 ; 0.345363 -2.879460e-06 0.000000e+00 2.932445e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1101 1134 OD1_Lyso_140 OD1_Lyso_140 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1102 OD1_Lyso_140 C_Lyso_140 1 0.000000e+00 7.034142e-07 ; 0.307091 -7.034142e-07 8.282686e-01 6.850257e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1104 OD1_Lyso_140 O_Lyso_140 1 0.000000e+00 1.350562e-06 ; 0.324247 -1.350562e-06 8.465412e-01 5.461280e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1105 @@ -55940,13 +64183,21 @@ OD1_Lyso_140 CG_Lyso_141 1 4.559750e-04 5.773026e-07 ; 0.328910 9.003648e- OD1_Lyso_140 CD_Lyso_141 1 5.781946e-04 6.906181e-07 ; 0.325732 1.210180e-01 3.594608e-02 3.501927e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1110 OD1_Lyso_140 OE1_Lyso_141 1 3.578809e-04 3.195520e-07 ; 0.310313 1.002018e-01 4.606792e-02 6.699080e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1111 OD1_Lyso_140 NE2_Lyso_141 1 1.308843e-04 3.405331e-08 ; 0.252665 1.257639e-01 3.558471e-02 3.164157e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1102 1112 -OD1_Lyso_140 O_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1114 -OD1_Lyso_140 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1121 +OD1_Lyso_140 C_Lyso_141 1 0.000000e+00 6.914539e-07 ; 0.306653 -6.914539e-07 0.000000e+00 8.888908e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1113 +OD1_Lyso_140 O_Lyso_141 1 0.000000e+00 1.103829e-05 ; 0.386286 -1.103829e-05 0.000000e+00 2.013977e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1114 +OD1_Lyso_140 N_Lyso_142 1 0.000000e+00 3.997086e-07 ; 0.292962 -3.997086e-07 0.000000e+00 2.047238e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1102 1115 +OD1_Lyso_140 CA_Lyso_142 1 0.000000e+00 2.987759e-06 ; 0.346427 -2.987759e-06 0.000000e+00 3.647853e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1102 1116 +OD1_Lyso_140 CB_Lyso_142 1 0.000000e+00 5.819028e-06 ; 0.366216 -5.819028e-06 0.000000e+00 2.822662e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1102 1117 +OD1_Lyso_140 OG1_Lyso_142 1 0.000000e+00 9.283628e-07 ; 0.314275 -9.283628e-07 0.000000e+00 1.562318e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1102 1118 +OD1_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.329843e-06 ; 0.349571 -3.329843e-06 0.000000e+00 2.362718e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1102 1119 +OD1_Lyso_140 C_Lyso_142 1 0.000000e+00 9.433234e-07 ; 0.314694 -9.433234e-07 0.000000e+00 3.618365e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1102 1120 +OD1_Lyso_140 O_Lyso_142 1 0.000000e+00 8.929429e-06 ; 0.379521 -8.929429e-06 0.000000e+00 2.399927e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1121 OD1_Lyso_140 CB_Lyso_143 1 1.039343e-03 2.392647e-06 ; 0.363374 1.128701e-01 1.264393e-02 3.979475e-04 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1124 OD1_Lyso_140 CG_Lyso_143 1 6.068161e-04 7.141537e-07 ; 0.324929 1.289028e-01 1.884964e-02 1.577850e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1125 OD1_Lyso_140 CD_Lyso_143 1 0.000000e+00 1.837045e-06 ; 0.332667 -1.837045e-06 3.344227e-03 4.242685e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1102 1126 OD1_Lyso_140 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1128 -OD1_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1133 +OD1_Lyso_140 OD1_Lyso_144 1 0.000000e+00 3.572592e-06 ; 0.351627 -3.572592e-06 0.000000e+00 5.022772e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1102 1133 +OD1_Lyso_140 ND2_Lyso_144 1 0.000000e+00 8.734842e-07 ; 0.312683 -8.734842e-07 0.000000e+00 2.089015e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1102 1134 OD1_Lyso_140 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1136 OD1_Lyso_140 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1147 OD1_Lyso_140 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1102 1152 @@ -55978,9 +64229,22 @@ ND2_Lyso_140 CG_Lyso_141 1 0.000000e+00 5.331325e-06 ; 0.363555 -5.331325e- ND2_Lyso_140 CD_Lyso_141 1 6.326101e-04 1.108620e-06 ; 0.347222 9.024632e-02 2.819364e-02 4.965525e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1110 ND2_Lyso_140 OE1_Lyso_141 1 1.097307e-04 2.849588e-08 ; 0.252586 1.056366e-01 1.556958e-02 2.039270e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1111 ND2_Lyso_140 NE2_Lyso_141 1 4.056366e-04 3.917840e-07 ; 0.314402 1.049948e-01 2.909200e-02 3.857760e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1103 1112 -ND2_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.734935e-05 ; 0.401119 -1.734935e-05 5.869500e-04 5.080580e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1123 +ND2_Lyso_140 C_Lyso_141 1 0.000000e+00 2.472134e-06 ; 0.341001 -2.472134e-06 0.000000e+00 1.063115e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1113 +ND2_Lyso_140 O_Lyso_141 1 0.000000e+00 2.015477e-06 ; 0.335247 -2.015477e-06 0.000000e+00 9.368466e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1114 +ND2_Lyso_140 N_Lyso_142 1 0.000000e+00 1.060385e-06 ; 0.317777 -1.060385e-06 0.000000e+00 2.567642e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1103 1115 +ND2_Lyso_140 CA_Lyso_142 1 0.000000e+00 1.033661e-05 ; 0.384177 -1.033661e-05 0.000000e+00 5.746692e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1116 +ND2_Lyso_140 CB_Lyso_142 1 0.000000e+00 1.352847e-05 ; 0.392890 -1.352847e-05 0.000000e+00 4.348528e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1117 +ND2_Lyso_140 OG1_Lyso_142 1 0.000000e+00 5.436082e-06 ; 0.364145 -5.436082e-06 0.000000e+00 2.045795e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1103 1118 +ND2_Lyso_140 CG2_Lyso_142 1 0.000000e+00 8.297758e-06 ; 0.377207 -8.297758e-06 0.000000e+00 3.558562e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1103 1119 +ND2_Lyso_140 C_Lyso_142 1 0.000000e+00 1.778367e-06 ; 0.331768 -1.778367e-06 0.000000e+00 7.066200e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1120 +ND2_Lyso_140 O_Lyso_142 1 0.000000e+00 2.206152e-06 ; 0.337782 -2.206152e-06 0.000000e+00 1.308229e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1121 +ND2_Lyso_140 CA_Lyso_143 1 0.000000e+00 1.555858e-05 ; 0.397494 -1.555858e-05 5.869500e-04 5.080580e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1103 1123 ND2_Lyso_140 CG_Lyso_143 1 1.292992e-03 5.795662e-06 ; 0.406055 7.211547e-02 1.956829e-02 4.885240e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1103 1125 ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e-06 1.827967e-03 1.262113e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1103 1126 +ND2_Lyso_140 CB_Lyso_144 1 0.000000e+00 6.723619e-06 ; 0.370652 -6.723619e-06 0.000000e+00 2.161875e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1103 1131 +ND2_Lyso_140 CG_Lyso_144 1 0.000000e+00 2.856620e-06 ; 0.345134 -2.856620e-06 0.000000e+00 2.768497e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1103 1132 +ND2_Lyso_140 OD1_Lyso_144 1 0.000000e+00 9.356943e-07 ; 0.314481 -9.356943e-07 0.000000e+00 3.418175e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1103 1133 +ND2_Lyso_140 ND2_Lyso_144 1 0.000000e+00 3.092374e-06 ; 0.347422 -3.092374e-06 0.000000e+00 5.031747e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1103 1134 C_Lyso_140 CG_Lyso_141 1 0.000000e+00 1.191400e-05 ; 0.388751 -1.191400e-05 9.999895e-01 9.995298e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1104 1109 C_Lyso_140 CD_Lyso_141 1 0.000000e+00 1.119826e-06 ; 0.319224 -1.119826e-06 1.791430e-01 1.038935e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1104 1110 C_Lyso_140 OE1_Lyso_141 1 5.037884e-04 6.006886e-07 ; 0.325637 1.056299e-01 9.854635e-02 1.290905e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1104 1111 @@ -55989,6 +64253,8 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- C_Lyso_140 N_Lyso_142 1 0.000000e+00 1.728277e-06 ; 0.330980 -1.728277e-06 1.000000e+00 9.355564e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1104 1115 C_Lyso_140 CA_Lyso_142 1 0.000000e+00 8.672446e-06 ; 0.378598 -8.672446e-06 9.998842e-01 7.167581e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1104 1116 C_Lyso_140 CB_Lyso_142 1 0.000000e+00 9.977771e-06 ; 0.383048 -9.977771e-06 2.972245e-03 2.279418e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1104 1117 + C_Lyso_140 OG1_Lyso_142 1 0.000000e+00 7.444383e-07 ; 0.308545 -7.444383e-07 0.000000e+00 3.856893e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1104 1118 + C_Lyso_140 CG2_Lyso_142 1 0.000000e+00 3.907937e-06 ; 0.354266 -3.907937e-06 0.000000e+00 1.084047e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1104 1119 C_Lyso_140 C_Lyso_142 1 3.145901e-03 1.932026e-05 ; 0.427935 1.280611e-01 2.743482e-01 2.333992e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1104 1120 C_Lyso_140 O_Lyso_142 1 0.000000e+00 3.715600e-07 ; 0.291185 -3.715600e-07 3.332830e-03 2.349853e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1104 1121 C_Lyso_140 N_Lyso_143 1 5.034496e-03 2.081639e-05 ; 0.400628 3.044014e-01 5.040848e-01 1.283000e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1104 1122 @@ -56006,6 +64272,9 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- O_Lyso_140 O_Lyso_141 1 0.000000e+00 5.564733e-06 ; 0.364855 -5.564733e-06 1.000000e+00 8.592005e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1105 1114 O_Lyso_140 N_Lyso_142 1 0.000000e+00 4.869138e-06 ; 0.360818 -4.869138e-06 8.282588e-01 5.735039e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1105 1115 O_Lyso_140 CA_Lyso_142 1 0.000000e+00 1.178083e-05 ; 0.388387 -1.178083e-05 6.392650e-01 4.238275e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1105 1116 + O_Lyso_140 CB_Lyso_142 1 0.000000e+00 4.225668e-06 ; 0.356581 -4.225668e-06 0.000000e+00 2.197217e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1105 1117 + O_Lyso_140 OG1_Lyso_142 1 0.000000e+00 6.755225e-07 ; 0.306058 -6.755225e-07 0.000000e+00 6.278820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1105 1118 + O_Lyso_140 CG2_Lyso_142 1 0.000000e+00 2.826385e-06 ; 0.344828 -2.826385e-06 0.000000e+00 1.427198e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1105 1119 O_Lyso_140 C_Lyso_142 1 0.000000e+00 1.296216e-06 ; 0.323139 -1.296216e-06 1.592807e-02 1.269506e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1105 1120 O_Lyso_140 O_Lyso_142 1 0.000000e+00 9.263734e-06 ; 0.380685 -9.263734e-06 6.385922e-03 5.366186e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1105 1121 O_Lyso_140 N_Lyso_143 1 2.010108e-03 4.358615e-06 ; 0.359767 2.317555e-01 1.245673e-01 2.891350e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1105 1122 @@ -56042,8 +64311,10 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- N_Lyso_141 NE2_Lyso_141 1 0.000000e+00 1.277145e-06 ; 0.322740 -1.277145e-06 1.052811e-01 1.313485e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1106 1112 N_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.119103e-06 ; 0.355823 -4.119103e-06 9.999924e-01 9.999175e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1116 N_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.781097e-05 ; 0.401998 -1.781097e-05 6.099777e-01 2.797698e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1117 + N_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.730357e-07 ; 0.291281 -3.730357e-07 0.000000e+00 3.187722e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1106 1118 + N_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.975906e-06 ; 0.334693 -1.975906e-06 0.000000e+00 7.906068e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1106 1119 N_Lyso_141 C_Lyso_142 1 2.039309e-03 9.816409e-06 ; 0.410908 1.059140e-01 3.154974e-01 4.110318e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1106 1120 - N_Lyso_141 O_Lyso_142 1 0.000000e+00 5.561701e-07 ; 0.301139 -5.561701e-07 1.937500e-05 1.835495e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1106 1121 + N_Lyso_141 O_Lyso_142 1 0.000000e+00 2.400725e-07 ; 0.280777 -2.400725e-07 1.937500e-05 1.835495e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1106 1121 N_Lyso_141 N_Lyso_143 1 3.103494e-03 1.118341e-05 ; 0.391550 2.153117e-01 9.077858e-02 1.464000e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1106 1122 N_Lyso_141 CA_Lyso_143 1 1.075822e-02 1.078753e-04 ; 0.464369 2.682250e-01 2.512916e-01 6.710000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1106 1123 N_Lyso_141 CB_Lyso_143 1 3.468226e-03 2.401882e-05 ; 0.436590 1.251996e-01 1.602948e-02 0.000000e+00 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1106 1124 @@ -56061,12 +64332,15 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CA_Lyso_141 CB_Lyso_143 1 1.920579e-02 3.768998e-04 ; 0.519357 2.446688e-01 1.597056e-01 6.871425e-04 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1124 CA_Lyso_141 CG_Lyso_143 1 9.066226e-03 9.934823e-05 ; 0.471291 2.068393e-01 9.544381e-01 1.783191e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1125 CA_Lyso_141 CD_Lyso_143 1 0.000000e+00 2.797701e-06 ; 0.344535 -2.797701e-06 9.953431e-01 8.077034e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1107 1126 - CA_Lyso_141 CB_Lyso_146 1 0.000000e+00 3.259120e-05 ; 0.422758 -3.259120e-05 1.255775e-04 1.253400e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1107 1150 CB_Lyso_141 CA_Lyso_142 1 0.000000e+00 2.870279e-05 ; 0.418306 -2.870279e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1116 CB_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.054159e-05 ; 0.384806 -1.054159e-05 1.000000e+00 8.978749e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1117 CB_Lyso_141 OG1_Lyso_142 1 1.882015e-03 9.127474e-06 ; 0.411422 9.701430e-02 3.791949e-01 5.862957e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1108 1118 CB_Lyso_141 CG2_Lyso_142 1 2.462344e-03 1.430939e-05 ; 0.424013 1.059294e-01 9.868489e-01 1.285292e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1108 1119 CB_Lyso_141 C_Lyso_142 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.972885e-03 7.172522e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1108 1120 + CB_Lyso_141 O_Lyso_142 1 0.000000e+00 2.041571e-06 ; 0.335607 -2.041571e-06 0.000000e+00 3.827549e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1108 1121 + CB_Lyso_141 N_Lyso_143 1 0.000000e+00 1.200339e-06 ; 0.321077 -1.200339e-06 0.000000e+00 8.634773e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1108 1122 + CB_Lyso_141 CA_Lyso_143 1 0.000000e+00 1.922923e-05 ; 0.404573 -1.922923e-05 0.000000e+00 5.302086e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1108 1123 + CB_Lyso_141 CG_Lyso_143 1 0.000000e+00 3.957839e-06 ; 0.354640 -3.957839e-06 0.000000e+00 5.729947e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1108 1125 CB_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.450936e-05 ; 0.424777 -3.450936e-05 1.317189e-01 7.643209e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1108 1126 CG_Lyso_141 O_Lyso_141 1 0.000000e+00 3.476311e-06 ; 0.350827 -3.476311e-06 9.975088e-01 9.716102e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1114 CG_Lyso_141 N_Lyso_142 1 0.000000e+00 1.211296e-05 ; 0.389288 -1.211296e-05 9.975350e-01 9.922095e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1109 1115 @@ -56074,6 +64348,15 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CG_Lyso_141 CB_Lyso_142 1 0.000000e+00 2.034436e-05 ; 0.406478 -2.034436e-05 4.201555e-01 3.306031e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1109 1117 CG_Lyso_141 OG1_Lyso_142 1 0.000000e+00 5.537913e-06 ; 0.364708 -5.537913e-06 6.036471e-02 5.601509e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1109 1118 CG_Lyso_141 CG2_Lyso_142 1 1.628190e-03 6.931472e-06 ; 0.402581 9.561476e-02 4.180093e-01 6.639510e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1109 1119 + CG_Lyso_141 C_Lyso_142 1 0.000000e+00 6.858720e-06 ; 0.371267 -6.858720e-06 0.000000e+00 3.524961e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1109 1120 + CG_Lyso_141 O_Lyso_142 1 0.000000e+00 3.434203e-06 ; 0.350471 -3.434203e-06 0.000000e+00 2.880630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1121 + CG_Lyso_141 N_Lyso_143 1 0.000000e+00 2.155773e-06 ; 0.337132 -2.155773e-06 0.000000e+00 3.992737e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1109 1122 + CG_Lyso_141 CA_Lyso_143 1 0.000000e+00 2.484288e-05 ; 0.413301 -2.484288e-05 0.000000e+00 1.278768e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1109 1123 + CG_Lyso_141 CB_Lyso_143 1 0.000000e+00 4.054321e-06 ; 0.355353 -4.054321e-06 0.000000e+00 5.926452e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1124 + CG_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.692417e-06 ; 0.370509 -6.692417e-06 0.000000e+00 1.380057e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1125 + CG_Lyso_141 CD_Lyso_143 1 0.000000e+00 1.172132e-05 ; 0.388223 -1.172132e-05 0.000000e+00 6.579627e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1109 1126 + CG_Lyso_141 OD1_Lyso_144 1 0.000000e+00 2.088223e-06 ; 0.336239 -2.088223e-06 0.000000e+00 1.823575e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1109 1133 + CG_Lyso_141 ND2_Lyso_144 1 0.000000e+00 7.461287e-06 ; 0.373882 -7.461287e-06 0.000000e+00 4.633370e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1109 1134 CD_Lyso_141 C_Lyso_141 1 0.000000e+00 7.445437e-07 ; 0.308549 -7.445437e-07 7.096939e-01 7.228191e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1110 1113 CD_Lyso_141 O_Lyso_141 1 0.000000e+00 1.697067e-07 ; 0.272777 -1.697067e-07 1.959849e-01 1.175979e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1114 CD_Lyso_141 N_Lyso_142 1 0.000000e+00 4.965443e-06 ; 0.361407 -4.965443e-06 2.982272e-02 8.850683e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1110 1115 @@ -56081,6 +64364,13 @@ ND2_Lyso_140 CD_Lyso_143 1 0.000000e+00 2.898896e-06 ; 0.345557 -2.898896e- CD_Lyso_141 CB_Lyso_142 1 0.000000e+00 9.108918e-06 ; 0.380151 -9.108918e-06 2.290277e-02 9.416997e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1110 1117 CD_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.257635e-06 ; 0.322327 -1.257635e-06 1.653047e-03 3.207002e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1110 1118 CD_Lyso_141 CG2_Lyso_142 1 1.401757e-03 4.424945e-06 ; 0.383006 1.110139e-01 7.358462e-02 8.690545e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1110 1119 + CD_Lyso_141 C_Lyso_142 1 0.000000e+00 9.348184e-07 ; 0.314457 -9.348184e-07 0.000000e+00 9.270670e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1110 1120 + CD_Lyso_141 O_Lyso_142 1 0.000000e+00 5.198057e-07 ; 0.299447 -5.198057e-07 0.000000e+00 3.370865e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1121 + CD_Lyso_141 CA_Lyso_143 1 0.000000e+00 5.602180e-06 ; 0.365059 -5.602180e-06 0.000000e+00 9.671427e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1110 1123 + CD_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.018413e-06 ; 0.367246 -6.018413e-06 0.000000e+00 2.439595e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1110 1125 + CD_Lyso_141 CD_Lyso_143 1 0.000000e+00 6.435160e-06 ; 0.369301 -6.435160e-06 0.000000e+00 3.980197e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1110 1126 + CD_Lyso_141 OD1_Lyso_144 1 0.000000e+00 8.534867e-07 ; 0.312080 -8.534867e-07 0.000000e+00 1.777600e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1110 1133 + CD_Lyso_141 ND2_Lyso_144 1 0.000000e+00 2.963933e-06 ; 0.346196 -2.963933e-06 0.000000e+00 3.627760e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1110 1134 OE1_Lyso_141 OE1_Lyso_141 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1111 OE1_Lyso_141 C_Lyso_141 1 4.115568e-04 5.536478e-07 ; 0.332252 7.648319e-02 1.777192e-01 4.079120e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1111 1113 OE1_Lyso_141 O_Lyso_141 1 0.000000e+00 8.820596e-07 ; 0.312938 -8.820596e-07 2.430948e-01 1.302821e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1114 @@ -56089,9 +64379,12 @@ OE1_Lyso_141 CA_Lyso_142 1 0.000000e+00 7.525876e-06 ; 0.374151 -7.525876e- OE1_Lyso_141 CB_Lyso_142 1 0.000000e+00 2.029467e-05 ; 0.406395 -2.029467e-05 1.045191e-02 4.897852e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1111 1117 OE1_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.788300e-07 ; 0.291656 -3.788300e-07 1.895477e-03 2.502152e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1111 1118 OE1_Lyso_141 CG2_Lyso_142 1 3.158948e-04 3.263106e-07 ; 0.317942 7.645289e-02 1.595674e-02 3.664625e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1111 1119 -OE1_Lyso_141 O_Lyso_142 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1121 +OE1_Lyso_141 C_Lyso_142 1 0.000000e+00 8.837454e-07 ; 0.312988 -8.837454e-07 0.000000e+00 2.258410e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1111 1120 +OE1_Lyso_141 O_Lyso_142 1 0.000000e+00 5.275994e-06 ; 0.363239 -5.275994e-06 0.000000e+00 7.191315e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1121 +OE1_Lyso_141 CA_Lyso_143 1 0.000000e+00 4.861446e-06 ; 0.360770 -4.861446e-06 0.000000e+00 4.394740e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1111 1123 OE1_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1128 -OE1_Lyso_141 OD1_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1133 +OE1_Lyso_141 OD1_Lyso_144 1 0.000000e+00 5.835993e-06 ; 0.366305 -5.835993e-06 0.000000e+00 9.942135e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1111 1133 +OE1_Lyso_141 ND2_Lyso_144 1 0.000000e+00 9.403157e-07 ; 0.314610 -9.403157e-07 0.000000e+00 3.545527e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1111 1134 OE1_Lyso_141 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1136 OE1_Lyso_141 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1147 OE1_Lyso_141 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1111 1152 @@ -56119,8 +64412,23 @@ NE2_Lyso_141 O_Lyso_141 1 0.000000e+00 3.030481e-07 ; 0.286281 -3.030481e- NE2_Lyso_141 N_Lyso_142 1 0.000000e+00 1.493272e-05 ; 0.396137 -1.493272e-05 6.517327e-03 2.130229e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1115 NE2_Lyso_141 CA_Lyso_142 1 0.000000e+00 4.189110e-05 ; 0.431695 -4.189110e-05 1.172288e-02 2.827028e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1116 NE2_Lyso_141 CB_Lyso_142 1 0.000000e+00 1.643907e-05 ; 0.399322 -1.643907e-05 1.151562e-02 9.761432e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1117 -NE2_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.532659e-06 ; 0.327683 -1.532659e-06 4.747775e-04 4.470740e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1112 1118 +NE2_Lyso_141 OG1_Lyso_142 1 0.000000e+00 1.338974e-06 ; 0.324014 -1.338974e-06 4.747775e-04 4.470740e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1112 1118 NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e-02 4.438185e-02 7.587747e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1112 1119 +NE2_Lyso_141 C_Lyso_142 1 0.000000e+00 1.291905e-06 ; 0.323050 -1.291905e-06 0.000000e+00 1.420588e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1120 +NE2_Lyso_141 O_Lyso_142 1 0.000000e+00 1.289906e-06 ; 0.323008 -1.289906e-06 0.000000e+00 3.217192e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1112 1121 +NE2_Lyso_141 N_Lyso_143 1 0.000000e+00 1.589952e-06 ; 0.328687 -1.589952e-06 0.000000e+00 2.061302e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1122 +NE2_Lyso_141 CA_Lyso_143 1 0.000000e+00 9.596573e-06 ; 0.381806 -9.596573e-06 0.000000e+00 2.065344e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1112 1123 +NE2_Lyso_141 CB_Lyso_143 1 0.000000e+00 6.300356e-06 ; 0.368650 -6.300356e-06 0.000000e+00 3.409060e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1124 +NE2_Lyso_141 CG_Lyso_143 1 0.000000e+00 6.482298e-06 ; 0.369525 -6.482298e-06 0.000000e+00 4.221715e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1125 +NE2_Lyso_141 CD_Lyso_143 1 0.000000e+00 6.707421e-06 ; 0.370578 -6.707421e-06 0.000000e+00 5.500215e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1112 1126 +NE2_Lyso_141 CB_Lyso_144 1 0.000000e+00 6.569485e-06 ; 0.369937 -6.569485e-06 0.000000e+00 1.843550e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1112 1131 +NE2_Lyso_141 CG_Lyso_144 1 0.000000e+00 2.965011e-06 ; 0.346207 -2.965011e-06 0.000000e+00 3.637620e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1132 +NE2_Lyso_141 OD1_Lyso_144 1 0.000000e+00 9.812465e-07 ; 0.315729 -9.812465e-07 0.000000e+00 4.902125e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1112 1133 +NE2_Lyso_141 ND2_Lyso_144 1 0.000000e+00 3.615837e-06 ; 0.351980 -3.615837e-06 0.000000e+00 8.414765e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1112 1134 +NE2_Lyso_141 CD_Lyso_145 1 0.000000e+00 6.850732e-06 ; 0.371231 -6.850732e-06 0.000000e+00 2.465352e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1112 1141 +NE2_Lyso_141 CZ_Lyso_145 1 0.000000e+00 2.738298e-06 ; 0.343919 -2.738298e-06 0.000000e+00 2.054975e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1112 1143 +NE2_Lyso_141 NH1_Lyso_145 1 0.000000e+00 1.572533e-06 ; 0.328385 -1.572533e-06 0.000000e+00 1.911212e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1144 +NE2_Lyso_141 NH2_Lyso_145 1 0.000000e+00 1.572533e-06 ; 0.328385 -1.572533e-06 0.000000e+00 1.911212e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1112 1145 C_Lyso_141 OG1_Lyso_142 1 0.000000e+00 3.857113e-06 ; 0.353879 -3.857113e-06 1.000000e+00 8.391578e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1113 1118 C_Lyso_141 CG2_Lyso_142 1 0.000000e+00 1.117154e-06 ; 0.319161 -1.117154e-06 9.999903e-01 9.855823e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1113 1119 C_Lyso_141 O_Lyso_142 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 3.188499e-01 9.937119e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1113 1121 @@ -56137,6 +64445,7 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- O_Lyso_141 O_Lyso_142 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.562887e-01 9.694307e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1114 1121 O_Lyso_141 N_Lyso_143 1 0.000000e+00 6.755091e-06 ; 0.370797 -6.755091e-06 6.574226e-01 8.840808e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1114 1122 O_Lyso_141 CA_Lyso_143 1 0.000000e+00 7.926281e-05 ; 0.455256 -7.926281e-05 1.984740e-02 7.126051e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1114 1123 + O_Lyso_141 CB_Lyso_143 1 0.000000e+00 1.326287e-06 ; 0.323757 -1.326287e-06 0.000000e+00 1.020991e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1124 O_Lyso_141 CG_Lyso_143 1 0.000000e+00 7.810721e-06 ; 0.375311 -7.810721e-06 3.880487e-01 4.679295e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1125 O_Lyso_141 CD_Lyso_143 1 0.000000e+00 3.975871e-06 ; 0.354775 -3.975871e-06 9.999383e-01 9.836894e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1114 1126 O_Lyso_141 O_Lyso_143 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1114 1128 @@ -56177,8 +64486,9 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CA_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.062367e-04 ; 0.493019 -2.062367e-04 1.728597e-02 6.917529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1116 1131 CA_Lyso_142 CG_Lyso_144 1 0.000000e+00 1.347251e-05 ; 0.392754 -1.347251e-05 1.045008e-02 1.122591e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1116 1132 CA_Lyso_142 OD1_Lyso_144 1 0.000000e+00 1.676918e-06 ; 0.330148 -1.676918e-06 3.442765e-02 1.072926e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1116 1133 - CA_Lyso_142 ND2_Lyso_144 1 0.000000e+00 8.292518e-06 ; 0.377187 -8.292518e-06 1.010185e-03 3.137666e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1116 1134 + CA_Lyso_142 ND2_Lyso_144 1 0.000000e+00 7.584397e-06 ; 0.374392 -7.584397e-06 1.010185e-03 3.137666e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1116 1134 CA_Lyso_142 C_Lyso_144 1 0.000000e+00 1.795665e-05 ; 0.402271 -1.795665e-05 1.318789e-02 1.084275e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1116 1135 + CA_Lyso_142 O_Lyso_144 1 0.000000e+00 1.881410e-06 ; 0.333329 -1.881410e-06 0.000000e+00 1.431058e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1116 1136 CA_Lyso_142 N_Lyso_145 1 1.233579e-02 1.172449e-04 ; 0.460244 3.244744e-01 7.417422e-01 5.936500e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1116 1137 CA_Lyso_142 CA_Lyso_145 1 1.950071e-02 3.331584e-04 ; 0.507497 2.853580e-01 9.992476e-01 4.120445e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1116 1138 CA_Lyso_142 CB_Lyso_145 1 1.031083e-02 9.211463e-05 ; 0.455518 2.885351e-01 9.976609e-01 3.869927e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1116 1139 @@ -56193,6 +64503,7 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CB_Lyso_142 CG_Lyso_143 1 0.000000e+00 8.244050e-05 ; 0.456750 -8.244050e-05 9.337024e-01 9.982275e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1117 1125 CB_Lyso_142 CD_Lyso_143 1 0.000000e+00 1.100113e-04 ; 0.467864 -1.100113e-04 1.000000e+00 9.999997e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1117 1126 CB_Lyso_142 C_Lyso_143 1 0.000000e+00 4.401684e-05 ; 0.433479 -4.401684e-05 8.923726e-01 9.944342e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1127 + CB_Lyso_142 O_Lyso_143 1 0.000000e+00 5.121391e-06 ; 0.362339 -5.121391e-06 0.000000e+00 8.067865e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1128 CB_Lyso_142 N_Lyso_144 1 0.000000e+00 3.488670e-05 ; 0.425163 -3.488670e-05 2.058442e-01 7.666257e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1129 CB_Lyso_142 CA_Lyso_144 1 0.000000e+00 1.655264e-04 ; 0.484067 -1.655264e-04 5.216809e-01 1.909751e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1130 CB_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.337822e-05 ; 0.411214 -2.337822e-05 3.399157e-03 8.974642e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1131 @@ -56200,33 +64511,48 @@ NE2_Lyso_141 CG2_Lyso_142 1 9.148808e-04 2.279661e-06 ; 0.368200 9.179073e- CB_Lyso_142 OD1_Lyso_144 1 0.000000e+00 4.477246e-06 ; 0.358303 -4.477246e-06 2.991394e-02 2.494646e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1133 CB_Lyso_142 ND2_Lyso_144 1 0.000000e+00 1.141162e-05 ; 0.387358 -1.141162e-05 1.886172e-03 4.438582e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1117 1134 CB_Lyso_142 C_Lyso_144 1 0.000000e+00 3.118480e-05 ; 0.421207 -3.118480e-05 1.457915e-02 2.454607e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1135 + CB_Lyso_142 O_Lyso_144 1 0.000000e+00 5.594588e-06 ; 0.365018 -5.594588e-06 0.000000e+00 2.786471e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1117 1136 CB_Lyso_142 N_Lyso_145 1 8.305911e-03 5.865702e-05 ; 0.438015 2.940319e-01 8.253498e-01 2.880192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1137 CB_Lyso_142 CA_Lyso_145 1 8.578008e-03 8.322348e-05 ; 0.461824 2.210381e-01 1.000000e+00 1.421645e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1138 CB_Lyso_142 CB_Lyso_145 1 2.774367e-03 7.824656e-06 ; 0.375881 2.459250e-01 1.000000e+00 8.806665e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1139 CB_Lyso_142 CG_Lyso_145 1 6.927597e-03 5.205894e-05 ; 0.442574 2.304677e-01 9.911578e-01 1.175252e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1140 CB_Lyso_142 CD_Lyso_145 1 6.149762e-03 4.101404e-05 ; 0.433856 2.305282e-01 9.686913e-01 1.147275e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1141 CB_Lyso_142 NE_Lyso_145 1 0.000000e+00 7.628375e-06 ; 0.374573 -7.628375e-06 4.233077e-03 4.432810e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1142 - CB_Lyso_142 CZ_Lyso_145 1 0.000000e+00 1.266208e-05 ; 0.390729 -1.266208e-05 5.926000e-05 7.510260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1143 + CB_Lyso_142 CZ_Lyso_145 1 0.000000e+00 6.296077e-06 ; 0.368629 -6.296077e-06 5.926000e-05 7.510260e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1143 CB_Lyso_142 NH1_Lyso_145 1 0.000000e+00 5.738711e-06 ; 0.365792 -5.738711e-06 1.594985e-03 6.112602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1144 CB_Lyso_142 NH2_Lyso_145 1 0.000000e+00 5.738711e-06 ; 0.365792 -5.738711e-06 1.594985e-03 6.112602e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1145 CB_Lyso_142 C_Lyso_145 1 1.600638e-02 2.053451e-04 ; 0.483836 3.119190e-01 5.825430e-01 1.030095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1117 1146 CB_Lyso_142 N_Lyso_146 1 9.523967e-03 6.709750e-05 ; 0.437839 3.379632e-01 9.615652e-01 4.631350e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1117 1148 CB_Lyso_142 CA_Lyso_146 1 2.392740e-02 4.702882e-04 ; 0.519491 3.043457e-01 9.921507e-01 2.839027e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1117 1149 CB_Lyso_142 CB_Lyso_146 1 1.385240e-02 1.667450e-04 ; 0.478727 2.876980e-01 9.680670e-01 3.816115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1117 1150 + CB_Lyso_142 CD_Lyso_147 1 0.000000e+00 3.233558e-05 ; 0.422481 -3.233558e-05 0.000000e+00 1.604147e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1157 + CB_Lyso_142 CE_Lyso_147 1 0.000000e+00 3.410698e-05 ; 0.424362 -3.410698e-05 0.000000e+00 2.309157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1117 1158 + CB_Lyso_142 NZ_Lyso_147 1 0.000000e+00 1.346919e-05 ; 0.392746 -1.346919e-05 0.000000e+00 1.781740e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1117 1159 OG1_Lyso_142 O_Lyso_142 1 0.000000e+00 5.125859e-07 ; 0.299098 -5.125859e-07 9.989558e-01 7.736652e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1121 OG1_Lyso_142 N_Lyso_143 1 0.000000e+00 1.325534e-05 ; 0.392223 -1.325534e-05 3.706897e-01 6.247616e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1122 OG1_Lyso_142 CA_Lyso_143 1 0.000000e+00 6.753811e-05 ; 0.449223 -6.753811e-05 6.615660e-02 4.258090e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1123 +OG1_Lyso_142 CB_Lyso_143 1 0.000000e+00 1.139354e-06 ; 0.319684 -1.139354e-06 0.000000e+00 2.077882e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1124 +OG1_Lyso_142 CG_Lyso_143 1 0.000000e+00 1.689990e-06 ; 0.330362 -1.689990e-06 0.000000e+00 6.543688e-02 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1125 OG1_Lyso_142 CD_Lyso_143 1 0.000000e+00 4.895645e-05 ; 0.437338 -4.895645e-05 7.298965e-03 5.392055e-01 0.005541 0.001441 2.447822e-06 0.494045 True md_ensemble 1118 1126 -OG1_Lyso_142 N_Lyso_144 1 0.000000e+00 7.021893e-07 ; 0.307047 -7.021893e-07 7.739000e-04 1.114712e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1129 +OG1_Lyso_142 C_Lyso_143 1 0.000000e+00 9.322905e-07 ; 0.314386 -9.322905e-07 0.000000e+00 1.220241e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1127 +OG1_Lyso_142 O_Lyso_143 1 0.000000e+00 8.223254e-07 ; 0.311115 -8.223254e-07 0.000000e+00 1.536645e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1128 +OG1_Lyso_142 N_Lyso_144 1 0.000000e+00 6.392230e-07 ; 0.304652 -6.392230e-07 7.739000e-04 1.114712e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1129 OG1_Lyso_142 CA_Lyso_144 1 0.000000e+00 3.037504e-06 ; 0.346904 -3.037504e-06 4.468957e-03 2.140964e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1130 -OG1_Lyso_142 OD1_Lyso_144 1 0.000000e+00 9.644712e-07 ; 0.315276 -9.644712e-07 3.225000e-07 9.789545e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1133 +OG1_Lyso_142 CB_Lyso_144 1 0.000000e+00 3.184386e-06 ; 0.348272 -3.184386e-06 0.000000e+00 1.902080e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1131 +OG1_Lyso_142 CG_Lyso_144 1 0.000000e+00 5.285135e-07 ; 0.299862 -5.285135e-07 0.000000e+00 7.306647e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1132 +OG1_Lyso_142 OD1_Lyso_144 1 0.000000e+00 4.976301e-07 ; 0.298361 -4.976301e-07 3.225000e-07 9.789545e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1133 +OG1_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.571206e-06 ; 0.342120 -2.571206e-06 0.000000e+00 1.447290e-02 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1118 1134 OG1_Lyso_142 C_Lyso_144 1 0.000000e+00 5.881083e-07 ; 0.302544 -5.881083e-07 3.616640e-03 5.868225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1135 +OG1_Lyso_142 O_Lyso_144 1 0.000000e+00 7.787015e-07 ; 0.309705 -7.787015e-07 0.000000e+00 1.201394e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1118 1136 OG1_Lyso_142 N_Lyso_145 1 3.321973e-04 3.081867e-07 ; 0.312298 8.951963e-02 8.067567e-03 5.974325e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1137 OG1_Lyso_142 CA_Lyso_145 1 4.726829e-03 2.319434e-05 ; 0.412226 2.408229e-01 4.438146e-01 4.311725e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1138 OG1_Lyso_142 CB_Lyso_145 1 2.311854e-03 4.690180e-06 ; 0.355799 2.848861e-01 8.780537e-01 3.653727e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1139 OG1_Lyso_142 CG_Lyso_145 1 3.112924e-03 9.969552e-06 ; 0.383929 2.429973e-01 5.447157e-01 5.075145e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1140 OG1_Lyso_142 CD_Lyso_145 1 2.373190e-03 5.778305e-06 ; 0.366785 2.436715e-01 5.751892e-01 5.289990e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1118 1141 -OG1_Lyso_142 NE_Lyso_145 1 0.000000e+00 1.180779e-06 ; 0.320637 -1.180779e-06 1.185000e-05 1.970177e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1142 +OG1_Lyso_142 NE_Lyso_145 1 0.000000e+00 6.944609e-07 ; 0.306764 -6.944609e-07 1.185000e-05 1.970177e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1142 +OG1_Lyso_142 CZ_Lyso_145 1 0.000000e+00 1.253733e-06 ; 0.322243 -1.253733e-06 0.000000e+00 2.733607e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1143 +OG1_Lyso_142 NH1_Lyso_145 1 0.000000e+00 7.108720e-07 ; 0.307361 -7.108720e-07 0.000000e+00 2.316657e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1144 +OG1_Lyso_142 NH2_Lyso_145 1 0.000000e+00 7.108720e-07 ; 0.307361 -7.108720e-07 0.000000e+00 2.316657e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1145 OG1_Lyso_142 C_Lyso_145 1 8.464235e-04 1.553987e-06 ; 0.349926 1.152572e-01 1.323826e-02 4.188525e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1118 1146 OG1_Lyso_142 N_Lyso_146 1 6.732009e-04 4.368868e-07 ; 0.294242 2.593346e-01 2.117784e-01 1.871500e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1118 1148 OG1_Lyso_142 CA_Lyso_146 1 6.148105e-03 3.109072e-05 ; 0.414300 3.039428e-01 4.996556e-01 8.622000e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1118 1149 @@ -56234,30 +64560,39 @@ OG1_Lyso_142 CB_Lyso_146 1 2.731688e-03 6.047269e-06 ; 0.361012 3.084914e- CG2_Lyso_142 O_Lyso_142 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.984250e-01 9.235385e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1121 CG2_Lyso_142 N_Lyso_143 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 5.927938e-01 9.810625e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1122 CG2_Lyso_142 CA_Lyso_143 1 0.000000e+00 4.209325e-04 ; 0.523220 -4.209325e-04 1.081491e-02 6.207830e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1123 -CG2_Lyso_142 CG_Lyso_143 1 0.000000e+00 1.236909e-05 ; 0.389967 -1.236909e-05 1.833525e-04 2.343915e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1125 +CG2_Lyso_142 CB_Lyso_143 1 0.000000e+00 7.747227e-06 ; 0.375055 -7.747227e-06 0.000000e+00 1.314175e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1124 +CG2_Lyso_142 CG_Lyso_143 1 0.000000e+00 9.176857e-06 ; 0.380386 -9.176857e-06 1.833525e-04 2.343915e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1125 CG2_Lyso_142 CD_Lyso_143 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 9.587303e-01 9.944776e-01 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1119 1126 -CG2_Lyso_142 N_Lyso_144 1 0.000000e+00 4.576479e-06 ; 0.358959 -4.576479e-06 2.587500e-05 2.343261e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1129 +CG2_Lyso_142 C_Lyso_143 1 0.000000e+00 4.975578e-06 ; 0.361468 -4.975578e-06 0.000000e+00 3.096304e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1127 +CG2_Lyso_142 O_Lyso_143 1 0.000000e+00 3.666121e-06 ; 0.352385 -3.666121e-06 0.000000e+00 2.889945e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1128 +CG2_Lyso_142 N_Lyso_144 1 0.000000e+00 2.891215e-06 ; 0.345480 -2.891215e-06 2.587500e-05 2.343261e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1129 CG2_Lyso_142 CA_Lyso_144 1 0.000000e+00 1.955044e-05 ; 0.405132 -1.955044e-05 1.626432e-03 7.278650e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1130 -CG2_Lyso_142 CB_Lyso_144 1 0.000000e+00 1.655181e-05 ; 0.399549 -1.655181e-05 1.229275e-04 3.708305e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1131 -CG2_Lyso_142 CG_Lyso_144 1 0.000000e+00 3.700840e-06 ; 0.352662 -3.700840e-06 1.030407e-03 1.487997e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1132 +CG2_Lyso_142 CB_Lyso_144 1 0.000000e+00 1.221783e-05 ; 0.389568 -1.221783e-05 1.229275e-04 3.708305e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1131 +CG2_Lyso_142 CG_Lyso_144 1 0.000000e+00 3.458626e-06 ; 0.350678 -3.458626e-06 1.030407e-03 1.487997e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1132 CG2_Lyso_142 OD1_Lyso_144 1 0.000000e+00 2.587197e-06 ; 0.342296 -2.587197e-06 3.269310e-03 1.411049e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1133 -CG2_Lyso_142 ND2_Lyso_144 1 0.000000e+00 6.442975e-06 ; 0.369338 -6.442975e-06 4.992925e-04 2.278733e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1134 +CG2_Lyso_142 ND2_Lyso_144 1 0.000000e+00 5.677746e-06 ; 0.365467 -5.677746e-06 4.992925e-04 2.278733e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1134 +CG2_Lyso_142 C_Lyso_144 1 0.000000e+00 2.938644e-06 ; 0.345949 -2.938644e-06 0.000000e+00 8.442067e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1135 +CG2_Lyso_142 O_Lyso_144 1 0.000000e+00 4.955776e-06 ; 0.361348 -4.955776e-06 0.000000e+00 1.124540e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1119 1136 CG2_Lyso_142 CA_Lyso_145 1 5.980949e-03 8.451717e-05 ; 0.491695 1.058121e-01 4.463834e-02 5.826925e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1119 1138 CG2_Lyso_142 CB_Lyso_145 1 7.859269e-03 5.850384e-05 ; 0.441876 2.639489e-01 7.733335e-01 4.814522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1139 CG2_Lyso_142 CG_Lyso_145 1 7.266496e-03 8.218914e-05 ; 0.473785 1.606111e-01 1.687899e-01 7.675802e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1140 CG2_Lyso_142 CD_Lyso_145 1 7.806434e-03 6.804305e-05 ; 0.453651 2.239039e-01 5.880836e-01 7.911895e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1141 -CG2_Lyso_142 NH1_Lyso_145 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1144 -CG2_Lyso_142 NH2_Lyso_145 1 0.000000e+00 3.618567e-06 ; 0.352002 -3.618567e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1145 -CG2_Lyso_142 C_Lyso_145 1 0.000000e+00 6.342885e-06 ; 0.368856 -6.342885e-06 1.536800e-04 5.954975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1146 -CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e-06 1.025697e-03 2.747405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1119 1150 +CG2_Lyso_142 NE_Lyso_145 1 0.000000e+00 3.144002e-06 ; 0.347902 -3.144002e-06 0.000000e+00 3.750592e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1142 +CG2_Lyso_142 CZ_Lyso_145 1 0.000000e+00 2.623418e-06 ; 0.342693 -2.623418e-06 0.000000e+00 7.148180e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1119 1143 +CG2_Lyso_142 NH1_Lyso_145 1 0.000000e+00 3.283758e-06 ; 0.349165 -3.283758e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1144 +CG2_Lyso_142 NH2_Lyso_145 1 0.000000e+00 3.283758e-06 ; 0.349165 -3.283758e-06 6.483425e-04 5.234462e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1119 1145 +CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.443490e-06 ; 0.381295 -9.443490e-06 1.025697e-03 2.747405e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1119 1150 +CG2_Lyso_142 CE_Lyso_147 1 0.000000e+00 1.168704e-05 ; 0.388128 -1.168704e-05 0.000000e+00 1.584440e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1119 1158 +CG2_Lyso_142 NZ_Lyso_147 1 0.000000e+00 4.781769e-06 ; 0.360274 -4.781769e-06 0.000000e+00 1.561082e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1119 1159 C_Lyso_142 O_Lyso_143 1 0.000000e+00 7.914797e-06 ; 0.375725 -7.914797e-06 9.999835e-01 9.908013e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1128 C_Lyso_142 N_Lyso_144 1 0.000000e+00 1.282893e-06 ; 0.322861 -1.282893e-06 9.999996e-01 9.943464e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1120 1129 C_Lyso_142 CA_Lyso_144 1 0.000000e+00 5.712585e-06 ; 0.365653 -5.712585e-06 9.999818e-01 9.239423e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1120 1130 C_Lyso_142 CB_Lyso_144 1 0.000000e+00 2.838120e-05 ; 0.417913 -2.838120e-05 1.112160e-01 2.073976e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1120 1131 C_Lyso_142 CG_Lyso_144 1 0.000000e+00 1.179307e-05 ; 0.388421 -1.179307e-05 1.208328e-02 4.607886e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1120 1132 C_Lyso_142 OD1_Lyso_144 1 0.000000e+00 3.428124e-07 ; 0.289238 -3.428124e-07 3.459082e-02 3.740884e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1133 - C_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.474082e-06 ; 0.341024 -2.474082e-06 5.312950e-04 7.355337e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1120 1134 + C_Lyso_142 ND2_Lyso_144 1 0.000000e+00 2.077999e-06 ; 0.336101 -2.077999e-06 5.312950e-04 7.355337e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1120 1134 C_Lyso_142 C_Lyso_144 1 4.111144e-03 2.364423e-05 ; 0.423279 1.787064e-01 8.068868e-01 2.590406e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1120 1135 + C_Lyso_142 O_Lyso_144 1 0.000000e+00 4.592458e-07 ; 0.296372 -4.592458e-07 0.000000e+00 2.090659e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1120 1136 C_Lyso_142 N_Lyso_145 1 3.391195e-03 8.913569e-06 ; 0.371492 3.225477e-01 9.915722e-01 1.998952e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1120 1137 C_Lyso_142 CA_Lyso_145 1 7.322942e-03 4.643117e-05 ; 0.430217 2.887364e-01 9.970980e-01 3.852792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1120 1138 C_Lyso_142 CB_Lyso_145 1 5.907297e-03 2.951859e-05 ; 0.413477 2.955439e-01 9.813582e-01 3.326405e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1120 1139 @@ -56276,7 +64611,7 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_142 CB_Lyso_144 1 0.000000e+00 3.715640e-05 ; 0.427402 -3.715640e-05 8.021017e-03 2.856138e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1121 1131 O_Lyso_142 CG_Lyso_144 1 0.000000e+00 7.744271e-07 ; 0.309563 -7.744271e-07 2.307375e-03 1.522137e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1132 O_Lyso_142 OD1_Lyso_144 1 0.000000e+00 9.879546e-06 ; 0.382732 -9.879546e-06 4.703888e-02 3.313321e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1121 1133 - O_Lyso_142 ND2_Lyso_144 1 0.000000e+00 3.597217e-06 ; 0.351828 -3.597217e-06 3.309750e-05 1.445186e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1121 1134 + O_Lyso_142 ND2_Lyso_144 1 0.000000e+00 3.120478e-06 ; 0.347684 -3.120478e-06 3.309750e-05 1.445186e-01 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1121 1134 O_Lyso_142 C_Lyso_144 1 1.500496e-03 3.083725e-06 ; 0.356566 1.825299e-01 9.624198e-01 2.870566e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1135 O_Lyso_142 O_Lyso_144 1 2.589422e-03 1.569663e-05 ; 0.427006 1.067921e-01 5.711168e-01 7.315875e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1121 1136 O_Lyso_142 N_Lyso_145 1 6.522426e-04 3.926263e-07 ; 0.290577 2.708813e-01 9.936564e-01 5.413633e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1121 1137 @@ -56291,7 +64626,6 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_142 CB_Lyso_146 1 7.151413e-04 3.763282e-07 ; 0.284138 3.397480e-01 9.951632e-01 8.922625e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1121 1150 O_Lyso_142 C_Lyso_146 1 1.437874e-03 5.725189e-06 ; 0.398118 9.028011e-02 8.186492e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1121 1151 O_Lyso_142 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1152 - O_Lyso_142 N_Lyso_147 1 0.000000e+00 5.678195e-07 ; 0.301660 -5.678195e-07 4.348575e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1121 1153 O_Lyso_142 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1161 O_Lyso_142 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1172 O_Lyso_142 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1121 1179 @@ -56316,12 +64650,12 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_143 OD1_Lyso_144 1 7.215455e-04 1.276082e-06 ; 0.347752 1.019973e-01 2.277932e-02 3.200015e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1122 1133 N_Lyso_143 ND2_Lyso_144 1 0.000000e+00 4.671557e-07 ; 0.296794 -4.671557e-07 2.458910e-03 9.740605e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1122 1134 N_Lyso_143 C_Lyso_144 1 3.205510e-03 1.671217e-05 ; 0.416411 1.537097e-01 9.242383e-02 4.799942e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1122 1135 + N_Lyso_143 O_Lyso_144 1 0.000000e+00 5.045602e-07 ; 0.298705 -5.045602e-07 0.000000e+00 2.015577e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1122 1136 N_Lyso_143 N_Lyso_145 1 3.614476e-03 1.314629e-05 ; 0.392157 2.484435e-01 1.717373e-01 1.411400e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1122 1137 N_Lyso_143 CA_Lyso_145 1 1.109946e-02 1.258049e-04 ; 0.473950 2.448197e-01 1.601698e-01 5.539750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1122 1138 N_Lyso_143 N_Lyso_146 1 1.567555e-03 6.272609e-06 ; 0.398447 9.793484e-02 9.485675e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1122 1148 N_Lyso_143 CA_Lyso_146 1 1.285780e-02 1.427540e-04 ; 0.472321 2.895244e-01 3.785968e-01 1.993250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1122 1149 N_Lyso_143 CB_Lyso_146 1 6.630094e-03 3.313081e-05 ; 0.413478 3.317014e-01 8.524103e-01 4.091000e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1122 1150 - N_Lyso_143 CE_Lyso_147 1 0.000000e+00 6.998643e-06 ; 0.371893 -6.998643e-06 3.895000e-06 6.733250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1122 1158 CA_Lyso_143 CB_Lyso_144 1 0.000000e+00 5.436713e-05 ; 0.441175 -5.436713e-05 9.999916e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1131 CA_Lyso_143 CG_Lyso_144 1 0.000000e+00 2.246353e-05 ; 0.409848 -2.246353e-05 8.296385e-01 6.218430e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1132 CA_Lyso_143 OD1_Lyso_144 1 0.000000e+00 7.467578e-06 ; 0.373908 -7.467578e-06 6.084663e-01 3.171911e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1133 @@ -56331,11 +64665,19 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_143 N_Lyso_145 1 0.000000e+00 6.283514e-06 ; 0.368567 -6.283514e-06 9.999517e-01 4.554344e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1137 CA_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.337263e-05 ; 0.423593 -3.337263e-05 9.977717e-01 4.346388e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1138 CA_Lyso_143 CB_Lyso_145 1 6.545285e-03 1.454824e-04 ; 0.530250 7.361846e-02 4.647254e-01 1.127117e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1139 + CA_Lyso_143 CG_Lyso_145 1 0.000000e+00 2.603915e-05 ; 0.414924 -2.603915e-05 0.000000e+00 1.286191e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1140 + CA_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.924538e-05 ; 0.404601 -1.924538e-05 0.000000e+00 4.214647e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1141 + CA_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.678202e-06 ; 0.343284 -2.678202e-06 0.000000e+00 8.470355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1142 + CA_Lyso_143 CZ_Lyso_145 1 0.000000e+00 5.041476e-06 ; 0.361865 -5.041476e-06 0.000000e+00 9.296495e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1143 + CA_Lyso_143 NH1_Lyso_145 1 0.000000e+00 3.730111e-06 ; 0.352893 -3.730111e-06 0.000000e+00 7.870097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1144 + CA_Lyso_143 NH2_Lyso_145 1 0.000000e+00 3.730111e-06 ; 0.352893 -3.730111e-06 0.000000e+00 7.870097e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1145 CA_Lyso_143 C_Lyso_145 1 8.575830e-03 1.165054e-04 ; 0.488478 1.578142e-01 7.120448e-01 3.417103e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1146 + CA_Lyso_143 O_Lyso_145 1 0.000000e+00 2.690000e-06 ; 0.343410 -2.690000e-06 0.000000e+00 3.885303e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1147 CA_Lyso_143 N_Lyso_146 1 4.848036e-03 2.298235e-05 ; 0.409862 2.556686e-01 9.916647e-01 7.240187e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1148 CA_Lyso_143 CA_Lyso_146 1 6.099731e-03 4.966730e-05 ; 0.448532 1.872798e-01 9.920416e-01 2.700462e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1149 CA_Lyso_143 CB_Lyso_146 1 2.425809e-03 7.555453e-06 ; 0.382150 1.947119e-01 9.919968e-01 2.340497e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1123 1150 CA_Lyso_143 C_Lyso_146 1 1.701192e-02 2.267740e-04 ; 0.486938 3.190460e-01 6.681714e-01 1.344600e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1123 1151 + CA_Lyso_143 O_Lyso_146 1 0.000000e+00 4.534021e-06 ; 0.358680 -4.534021e-06 0.000000e+00 2.623882e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1123 1152 CA_Lyso_143 N_Lyso_147 1 1.006947e-02 7.493011e-05 ; 0.441850 3.382958e-01 9.677381e-01 8.611500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1123 1153 CA_Lyso_143 CA_Lyso_147 1 3.015531e-02 6.708518e-04 ; 0.530327 3.388763e-01 9.786083e-01 9.587150e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1123 1154 CA_Lyso_143 CB_Lyso_147 1 1.948181e-02 2.802224e-04 ; 0.493150 3.386069e-01 9.735497e-01 9.260300e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1123 1155 @@ -56349,9 +64691,24 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CB_Lyso_143 OD1_Lyso_144 1 1.562461e-03 3.873644e-06 ; 0.367890 1.575573e-01 4.843748e-01 2.336038e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1133 CB_Lyso_143 ND2_Lyso_144 1 0.000000e+00 1.865803e-05 ; 0.403558 -1.865803e-05 9.263755e-02 2.659691e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1124 1134 CB_Lyso_143 C_Lyso_144 1 0.000000e+00 7.993138e-05 ; 0.455575 -7.993138e-05 3.597914e-02 6.529510e-01 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1135 + CB_Lyso_143 O_Lyso_144 1 0.000000e+00 1.728471e-06 ; 0.330983 -1.728471e-06 0.000000e+00 2.625458e-01 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1136 + CB_Lyso_143 N_Lyso_145 1 0.000000e+00 2.907799e-06 ; 0.345645 -2.907799e-06 0.000000e+00 1.295592e-01 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1137 + CB_Lyso_143 CA_Lyso_145 1 0.000000e+00 2.440319e-05 ; 0.412687 -2.440319e-05 0.000000e+00 1.614874e-01 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1138 + CB_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.149272e-05 ; 0.387586 -1.149272e-05 0.000000e+00 8.094019e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1139 + CB_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.485978e-05 ; 0.395975 -1.485978e-05 0.000000e+00 9.557999e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1140 + CB_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.115543e-05 ; 0.386626 -1.115543e-05 0.000000e+00 5.385584e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1141 + CB_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.765820e-06 ; 0.344206 -2.765820e-06 0.000000e+00 2.131284e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1142 + CB_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.490950e-06 ; 0.358395 -4.490950e-06 0.000000e+00 2.327670e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1143 + CB_Lyso_143 NH1_Lyso_145 1 0.000000e+00 4.604563e-06 ; 0.359142 -4.604563e-06 0.000000e+00 2.061231e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1144 + CB_Lyso_143 NH2_Lyso_145 1 0.000000e+00 4.604563e-06 ; 0.359142 -4.604563e-06 0.000000e+00 2.061231e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1145 + CB_Lyso_143 C_Lyso_145 1 0.000000e+00 3.715158e-06 ; 0.352775 -3.715158e-06 0.000000e+00 4.084008e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1146 + CB_Lyso_143 O_Lyso_145 1 0.000000e+00 3.032929e-06 ; 0.346861 -3.032929e-06 0.000000e+00 4.954600e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1147 + CB_Lyso_143 N_Lyso_146 1 0.000000e+00 1.338711e-06 ; 0.324009 -1.338711e-06 0.000000e+00 1.010252e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1124 1148 CB_Lyso_143 CA_Lyso_146 1 0.000000e+00 2.267020e-04 ; 0.496922 -2.267020e-04 1.854770e-02 3.830874e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1149 CB_Lyso_143 CB_Lyso_146 1 4.669323e-03 5.578112e-05 ; 0.478122 9.771485e-02 2.013182e-01 3.071021e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1124 1150 - CB_Lyso_143 CA_Lyso_147 1 0.000000e+00 4.660140e-05 ; 0.435545 -4.660140e-05 3.160500e-05 2.461870e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1154 + CB_Lyso_143 C_Lyso_146 1 0.000000e+00 6.200660e-06 ; 0.368160 -6.200660e-06 0.000000e+00 3.021925e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1124 1151 + CB_Lyso_143 O_Lyso_146 1 0.000000e+00 2.051016e-06 ; 0.335736 -2.051016e-06 0.000000e+00 4.026822e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1124 1152 + CB_Lyso_143 CA_Lyso_147 1 0.000000e+00 3.026762e-05 ; 0.420160 -3.026762e-05 3.160500e-05 2.461870e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1124 1154 CB_Lyso_143 CB_Lyso_147 1 7.991184e-03 1.237464e-04 ; 0.499253 1.290118e-01 2.638583e-02 2.204055e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1155 CB_Lyso_143 CG_Lyso_147 1 1.116535e-02 1.186309e-04 ; 0.468872 2.627161e-01 5.126299e-01 3.268082e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1156 CB_Lyso_143 CD_Lyso_147 1 6.070540e-03 3.655098e-05 ; 0.426526 2.520552e-01 5.926577e-01 4.638590e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1124 1157 @@ -56364,7 +64721,26 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CG_Lyso_143 CG_Lyso_144 1 3.601079e-03 2.185674e-05 ; 0.427096 1.483269e-01 2.324296e-01 1.338837e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1132 CG_Lyso_143 OD1_Lyso_144 1 1.144682e-03 2.049942e-06 ; 0.348479 1.597968e-01 2.101899e-01 9.709437e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1133 CG_Lyso_143 ND2_Lyso_144 1 1.387509e-03 4.632934e-06 ; 0.386607 1.038857e-01 7.881532e-02 1.067679e-02 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1125 1134 - CG_Lyso_143 CB_Lyso_146 1 0.000000e+00 1.826971e-05 ; 0.402851 -1.826971e-05 4.516750e-05 1.758675e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1125 1150 + CG_Lyso_143 C_Lyso_144 1 0.000000e+00 2.961974e-06 ; 0.346177 -2.961974e-06 0.000000e+00 3.033057e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1135 + CG_Lyso_143 O_Lyso_144 1 0.000000e+00 9.078760e-07 ; 0.313691 -9.078760e-07 0.000000e+00 1.735176e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1136 + CG_Lyso_143 N_Lyso_145 1 0.000000e+00 1.417974e-06 ; 0.325566 -1.417974e-06 0.000000e+00 1.079327e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1137 + CG_Lyso_143 CA_Lyso_145 1 0.000000e+00 1.567448e-05 ; 0.397740 -1.567448e-05 0.000000e+00 2.716971e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1138 + CG_Lyso_143 CB_Lyso_145 1 0.000000e+00 8.298418e-06 ; 0.377210 -8.298418e-06 0.000000e+00 1.965264e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1139 + CG_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.104747e-05 ; 0.386312 -1.104747e-05 0.000000e+00 3.542570e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1140 + CG_Lyso_143 CD_Lyso_145 1 0.000000e+00 9.166541e-06 ; 0.380350 -9.166541e-06 0.000000e+00 2.629970e-02 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1141 + CG_Lyso_143 NE_Lyso_145 1 0.000000e+00 2.276700e-06 ; 0.338669 -2.276700e-06 0.000000e+00 1.275655e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1142 + CG_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.260821e-06 ; 0.356827 -4.260821e-06 0.000000e+00 1.828114e-02 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1143 + CG_Lyso_143 NH1_Lyso_145 1 0.000000e+00 3.863808e-06 ; 0.353930 -3.863808e-06 0.000000e+00 1.157911e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1144 + CG_Lyso_143 NH2_Lyso_145 1 0.000000e+00 3.863808e-06 ; 0.353930 -3.863808e-06 0.000000e+00 1.157911e-02 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1145 + CG_Lyso_143 C_Lyso_145 1 0.000000e+00 2.215482e-06 ; 0.337901 -2.215482e-06 0.000000e+00 7.582447e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1125 1146 + CG_Lyso_143 O_Lyso_145 1 0.000000e+00 1.891076e-06 ; 0.333472 -1.891076e-06 0.000000e+00 1.410681e-02 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1147 + CG_Lyso_143 N_Lyso_146 1 0.000000e+00 3.358609e-06 ; 0.349822 -3.358609e-06 0.000000e+00 1.858855e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1125 1148 + CG_Lyso_143 CA_Lyso_146 1 0.000000e+00 1.562813e-05 ; 0.397642 -1.562813e-05 0.000000e+00 1.594837e-02 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1149 + CG_Lyso_143 CB_Lyso_146 1 0.000000e+00 1.290809e-05 ; 0.391356 -1.290809e-05 4.516750e-05 1.758675e-02 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1125 1150 + CG_Lyso_143 O_Lyso_146 1 0.000000e+00 1.796124e-06 ; 0.332043 -1.796124e-06 0.000000e+00 1.571735e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1125 1152 + CG_Lyso_143 CA_Lyso_147 1 0.000000e+00 2.851936e-05 ; 0.418082 -2.851936e-05 0.000000e+00 1.635725e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1125 1154 + CG_Lyso_143 CB_Lyso_147 1 0.000000e+00 1.404429e-05 ; 0.394117 -1.404429e-05 0.000000e+00 1.804770e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1155 + CG_Lyso_143 CG_Lyso_147 1 0.000000e+00 1.518757e-05 ; 0.396696 -1.518757e-05 0.000000e+00 3.131007e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1156 CG_Lyso_143 CD_Lyso_147 1 0.000000e+00 2.715402e-04 ; 0.504452 -2.715402e-04 1.058114e-02 4.296352e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1157 CG_Lyso_143 CE_Lyso_147 1 8.549118e-03 1.032245e-04 ; 0.478972 1.770109e-01 1.685122e-01 5.589282e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1125 1158 CG_Lyso_143 NZ_Lyso_147 1 4.425034e-03 3.858346e-05 ; 0.453678 1.268738e-01 5.390678e-02 4.692047e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1125 1159 @@ -56375,12 +64751,17 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CD_Lyso_143 CG_Lyso_144 1 2.878324e-03 2.553768e-05 ; 0.454995 8.110320e-02 3.959549e-02 8.315120e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1132 CD_Lyso_143 OD1_Lyso_144 1 1.669321e-03 5.832075e-06 ; 0.389536 1.194528e-01 6.799684e-02 6.826920e-03 0.005541 0.001441 1.772574e-06 0.480933 True md_ensemble 1126 1133 CD_Lyso_143 ND2_Lyso_144 1 2.167576e-03 1.332811e-05 ; 0.428022 8.812928e-02 3.550313e-02 6.512875e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1126 1134 - CD_Lyso_143 C_Lyso_144 1 0.000000e+00 8.409304e-06 ; 0.377627 -8.409304e-06 6.909750e-05 1.939860e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1135 - CD_Lyso_143 N_Lyso_145 1 0.000000e+00 3.629710e-06 ; 0.352092 -3.629710e-06 6.452600e-04 4.653975e-04 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1137 - CD_Lyso_143 CA_Lyso_145 1 0.000000e+00 3.240052e-05 ; 0.422551 -3.240052e-05 5.121225e-04 1.203972e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1126 1138 - CD_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.577289e-05 ; 0.397948 -1.577289e-05 5.001275e-04 1.223115e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1139 + CD_Lyso_143 C_Lyso_144 1 0.000000e+00 5.823265e-06 ; 0.366238 -5.823265e-06 6.909750e-05 1.939860e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1135 + CD_Lyso_143 CG_Lyso_145 1 0.000000e+00 1.634512e-05 ; 0.399131 -1.634512e-05 0.000000e+00 5.469342e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1140 + CD_Lyso_143 CD_Lyso_145 1 0.000000e+00 1.581160e-05 ; 0.398029 -1.581160e-05 0.000000e+00 4.229407e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1141 + CD_Lyso_143 NE_Lyso_145 1 0.000000e+00 3.380926e-06 ; 0.350015 -3.380926e-06 0.000000e+00 1.944737e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1142 + CD_Lyso_143 CZ_Lyso_145 1 0.000000e+00 6.464790e-06 ; 0.369442 -6.464790e-06 0.000000e+00 4.121160e-03 0.005541 0.001441 5.570103e-06 0.529082 True md_ensemble 1126 1143 + CD_Lyso_143 NH1_Lyso_145 1 0.000000e+00 2.950130e-06 ; 0.346062 -2.950130e-06 0.000000e+00 5.927815e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1144 + CD_Lyso_143 NH2_Lyso_145 1 0.000000e+00 2.950130e-06 ; 0.346062 -2.950130e-06 0.000000e+00 5.927815e-03 0.005541 0.001441 3.232756e-06 0.505630 True md_ensemble 1126 1145 + CD_Lyso_143 CA_Lyso_146 1 0.000000e+00 2.907873e-05 ; 0.418759 -2.907873e-05 0.000000e+00 1.864320e-03 0.005541 0.001441 2.797701e-05 0.605250 True md_ensemble 1126 1149 CD_Lyso_143 CB_Lyso_146 1 0.000000e+00 2.026110e-04 ; 0.492291 -2.026110e-04 6.119777e-03 4.382495e-03 0.005541 0.001441 1.013055e-05 0.556123 True md_ensemble 1126 1150 - CD_Lyso_143 CE_Lyso_147 1 0.000000e+00 3.357536e-05 ; 0.423807 -3.357536e-05 1.150000e-07 1.761622e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1158 + CD_Lyso_143 CE_Lyso_147 1 0.000000e+00 1.399408e-05 ; 0.393999 -1.399408e-05 1.150000e-07 1.761622e-03 0.005541 0.001441 1.357701e-05 0.569860 True md_ensemble 1126 1158 + CD_Lyso_143 NZ_Lyso_147 1 0.000000e+00 5.644826e-06 ; 0.365290 -5.644826e-06 0.000000e+00 1.577925e-03 0.005541 0.001441 5.567513e-06 0.529062 True md_ensemble 1126 1159 C_Lyso_143 CG_Lyso_144 1 0.000000e+00 5.740753e-06 ; 0.365803 -5.740753e-06 9.551003e-01 9.435072e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1132 C_Lyso_143 OD1_Lyso_144 1 0.000000e+00 2.362541e-06 ; 0.339715 -2.362541e-06 7.461252e-01 4.087260e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1127 1133 C_Lyso_143 ND2_Lyso_144 1 0.000000e+00 1.386369e-05 ; 0.393692 -1.386369e-05 1.520534e-01 5.018945e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1127 1134 @@ -56388,7 +64769,12 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- C_Lyso_143 N_Lyso_145 1 0.000000e+00 1.261724e-06 ; 0.322414 -1.261724e-06 1.000000e+00 9.435878e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1137 C_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.791990e-06 ; 0.360338 -4.791990e-06 9.979351e-01 7.512843e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1127 1138 C_Lyso_143 CB_Lyso_145 1 0.000000e+00 1.283078e-05 ; 0.391160 -1.283078e-05 3.841705e-01 1.740026e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1139 + C_Lyso_143 CG_Lyso_145 1 0.000000e+00 5.574522e-06 ; 0.364908 -5.574522e-06 0.000000e+00 1.599174e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1140 + C_Lyso_143 CD_Lyso_145 1 0.000000e+00 3.478834e-06 ; 0.350848 -3.478834e-06 0.000000e+00 2.689069e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1127 1141 + C_Lyso_143 NE_Lyso_145 1 0.000000e+00 1.620918e-06 ; 0.329215 -1.620918e-06 0.000000e+00 2.350105e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1142 + C_Lyso_143 CZ_Lyso_145 1 0.000000e+00 2.739284e-06 ; 0.343930 -2.739284e-06 0.000000e+00 2.053485e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1143 C_Lyso_143 C_Lyso_145 1 2.998554e-03 1.341693e-05 ; 0.405935 1.675370e-01 9.775157e-01 3.890643e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1127 1146 + C_Lyso_143 O_Lyso_145 1 0.000000e+00 5.218021e-07 ; 0.299543 -5.218021e-07 0.000000e+00 2.912044e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1127 1147 C_Lyso_143 N_Lyso_146 1 1.657106e-03 2.719190e-06 ; 0.343438 2.524650e-01 9.920012e-01 7.703172e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1127 1148 C_Lyso_143 CA_Lyso_146 1 3.720495e-03 1.537265e-05 ; 0.400582 2.251089e-01 9.920055e-01 1.304023e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1127 1149 C_Lyso_143 CB_Lyso_146 1 2.682601e-03 7.693804e-06 ; 0.376933 2.338358e-01 9.918866e-01 1.102307e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1127 1150 @@ -56410,6 +64796,11 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_143 N_Lyso_145 1 0.000000e+00 2.317471e-06 ; 0.339170 -2.317471e-06 9.910672e-01 6.099738e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1137 O_Lyso_143 CA_Lyso_145 1 0.000000e+00 4.266522e-06 ; 0.356867 -4.266522e-06 9.883203e-01 4.601660e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1128 1138 O_Lyso_143 CB_Lyso_145 1 0.000000e+00 2.221112e-06 ; 0.337972 -2.221112e-06 1.488002e-03 1.731467e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1139 + O_Lyso_143 CG_Lyso_145 1 0.000000e+00 3.897746e-06 ; 0.354189 -3.897746e-06 0.000000e+00 1.748761e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1140 + O_Lyso_143 CD_Lyso_145 1 0.000000e+00 2.172168e-06 ; 0.337345 -2.172168e-06 0.000000e+00 5.642384e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1128 1141 + O_Lyso_143 CZ_Lyso_145 1 0.000000e+00 4.015935e-07 ; 0.293077 -4.015935e-07 0.000000e+00 8.329317e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1143 + O_Lyso_143 NH1_Lyso_145 1 0.000000e+00 5.513980e-07 ; 0.300923 -5.513980e-07 0.000000e+00 3.816735e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1144 + O_Lyso_143 NH2_Lyso_145 1 0.000000e+00 5.513980e-07 ; 0.300923 -5.513980e-07 0.000000e+00 3.816735e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1145 O_Lyso_143 C_Lyso_145 1 1.472065e-03 2.875506e-06 ; 0.353561 1.883994e-01 9.195087e-01 2.449668e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1146 O_Lyso_143 O_Lyso_145 1 2.345362e-03 1.334108e-05 ; 0.422503 1.030787e-01 5.978627e-01 8.225757e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1128 1147 O_Lyso_143 N_Lyso_146 1 5.250618e-04 2.911479e-07 ; 0.286627 2.367267e-01 9.880256e-01 1.038603e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1148 @@ -56426,7 +64817,6 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- O_Lyso_143 NZ_Lyso_147 1 2.213395e-04 5.746243e-08 ; 0.252573 2.131443e-01 8.707038e-02 7.415850e-04 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1128 1159 O_Lyso_143 C_Lyso_147 1 1.527711e-03 6.112761e-06 ; 0.398443 9.545193e-02 9.043127e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1128 1160 O_Lyso_143 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1161 - O_Lyso_143 N_Lyso_148 1 0.000000e+00 6.606453e-07 ; 0.305490 -6.606453e-07 1.226850e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1128 1162 O_Lyso_143 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1172 O_Lyso_143 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1179 O_Lyso_143 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1128 1187 @@ -56449,7 +64839,10 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_144 ND2_Lyso_144 1 0.000000e+00 6.356105e-06 ; 0.368920 -6.356105e-06 9.176067e-01 8.704107e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1129 1134 N_Lyso_144 CA_Lyso_145 1 0.000000e+00 4.316649e-06 ; 0.357214 -4.316649e-06 1.000000e+00 9.999320e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1129 1138 N_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.446516e-06 ; 0.364203 -5.446516e-06 5.753568e-01 2.235786e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1139 + N_Lyso_144 CG_Lyso_145 1 0.000000e+00 2.961241e-06 ; 0.346170 -2.961241e-06 0.000000e+00 1.273463e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1140 + N_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.212312e-06 ; 0.321342 -1.212312e-06 0.000000e+00 7.395515e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1141 N_Lyso_144 C_Lyso_145 1 2.245065e-03 1.091355e-05 ; 0.411582 1.154600e-01 5.141657e-01 5.574513e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1129 1146 + N_Lyso_144 O_Lyso_145 1 0.000000e+00 2.561616e-07 ; 0.282299 -2.561616e-07 0.000000e+00 2.168781e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1129 1147 N_Lyso_144 N_Lyso_146 1 2.918448e-03 9.065703e-06 ; 0.381981 2.348781e-01 7.370318e-01 8.028172e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1148 N_Lyso_144 CA_Lyso_146 1 1.004140e-02 1.012126e-04 ; 0.464772 2.490545e-01 7.174252e-01 5.948882e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1129 1149 N_Lyso_144 CB_Lyso_146 1 3.534714e-03 2.444363e-05 ; 0.436484 1.277859e-01 4.232618e-02 3.619980e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1129 1150 @@ -56460,16 +64853,20 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- N_Lyso_144 CD_Lyso_147 1 5.694228e-03 2.762220e-05 ; 0.411438 2.934618e-01 4.083959e-01 3.087200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1157 N_Lyso_144 CE_Lyso_147 1 2.109319e-03 4.467481e-06 ; 0.358360 2.489785e-01 1.735146e-01 4.915725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1129 1158 N_Lyso_144 NZ_Lyso_147 1 1.700219e-03 4.654224e-06 ; 0.374016 1.552752e-01 2.859304e-02 2.844250e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1129 1159 - N_Lyso_144 NH1_Lyso_148 1 0.000000e+00 1.067238e-06 ; 0.317947 -1.067238e-06 3.431975e-04 1.387550e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1169 - N_Lyso_144 NH2_Lyso_148 1 0.000000e+00 1.067238e-06 ; 0.317947 -1.067238e-06 3.431975e-04 1.387550e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1129 1170 CA_Lyso_144 CB_Lyso_145 1 0.000000e+00 5.198498e-05 ; 0.439531 -5.198498e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1139 CA_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 6.004404e-02 8.616486e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1140 + CA_Lyso_144 CD_Lyso_145 1 0.000000e+00 2.948028e-05 ; 0.419238 -2.948028e-05 0.000000e+00 3.034362e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1141 + CA_Lyso_144 NE_Lyso_145 1 0.000000e+00 2.976544e-06 ; 0.346319 -2.976544e-06 0.000000e+00 1.092060e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1142 + CA_Lyso_144 CZ_Lyso_145 1 0.000000e+00 4.079812e-06 ; 0.355539 -4.079812e-06 0.000000e+00 6.265085e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1143 + CA_Lyso_144 NH1_Lyso_145 1 0.000000e+00 4.526762e-06 ; 0.358632 -4.526762e-06 0.000000e+00 9.522982e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1144 + CA_Lyso_144 NH2_Lyso_145 1 0.000000e+00 4.526762e-06 ; 0.358632 -4.526762e-06 0.000000e+00 9.522982e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1145 CA_Lyso_144 C_Lyso_145 1 0.000000e+00 8.233390e-06 ; 0.376963 -8.233390e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1146 CA_Lyso_144 O_Lyso_145 1 0.000000e+00 3.122265e-05 ; 0.421249 -3.122265e-05 2.517162e-01 6.671669e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1147 CA_Lyso_144 N_Lyso_146 1 0.000000e+00 4.111185e-06 ; 0.355766 -4.111185e-06 1.000000e+00 4.852653e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1148 CA_Lyso_144 CA_Lyso_146 1 0.000000e+00 2.441311e-05 ; 0.412701 -2.441311e-05 9.998181e-01 4.623889e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1149 CA_Lyso_144 CB_Lyso_146 1 6.757274e-03 1.254207e-04 ; 0.514556 9.101516e-02 5.937908e-01 1.030439e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1130 1150 CA_Lyso_144 C_Lyso_146 1 9.998549e-03 1.308732e-04 ; 0.485459 1.909691e-01 7.682225e-01 1.947886e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1151 + CA_Lyso_144 O_Lyso_146 1 0.000000e+00 2.536747e-06 ; 0.341735 -2.536747e-06 0.000000e+00 2.983802e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1152 CA_Lyso_144 N_Lyso_147 1 5.612689e-03 2.629128e-05 ; 0.409047 2.995506e-01 9.989719e-01 3.134852e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1153 CA_Lyso_144 CA_Lyso_147 1 8.911799e-03 7.997543e-05 ; 0.455860 2.482642e-01 9.999906e-01 8.418962e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1154 CA_Lyso_144 CB_Lyso_147 1 3.769492e-03 1.399776e-05 ; 0.393516 2.537740e-01 1.000000e+00 7.572125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1155 @@ -56478,6 +64875,7 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_144 CE_Lyso_147 1 3.759674e-03 1.474739e-05 ; 0.397125 2.396212e-01 5.913571e-01 5.879522e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1158 CA_Lyso_144 NZ_Lyso_147 1 4.885921e-03 3.067638e-05 ; 0.429513 1.945489e-01 1.609434e-01 3.809197e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1130 1159 CA_Lyso_144 C_Lyso_147 1 1.655017e-02 2.360794e-04 ; 0.492466 2.900592e-01 3.825133e-01 6.276975e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1130 1160 + CA_Lyso_144 O_Lyso_147 1 0.000000e+00 4.212770e-06 ; 0.356490 -4.212770e-06 0.000000e+00 1.581902e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1130 1161 CA_Lyso_144 N_Lyso_148 1 1.199088e-02 1.085039e-04 ; 0.456491 3.312813e-01 8.455473e-01 6.381750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1162 CA_Lyso_144 CA_Lyso_148 1 3.664718e-02 1.008751e-03 ; 0.549487 3.328414e-01 8.713158e-01 4.533775e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1130 1163 CA_Lyso_144 CB_Lyso_148 1 2.463451e-02 4.661243e-04 ; 0.516210 3.254813e-01 7.562538e-01 4.486825e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1130 1164 @@ -56489,14 +64887,25 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CA_Lyso_144 NH2_Lyso_148 1 4.711587e-03 1.651870e-05 ; 0.389764 3.359686e-01 9.253572e-01 8.372950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1130 1170 CB_Lyso_144 CA_Lyso_145 1 0.000000e+00 2.822689e-05 ; 0.417723 -2.822689e-05 9.999674e-01 9.999998e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1138 CB_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.086938e-05 ; 0.407342 -2.086938e-05 9.375385e-01 5.312295e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1139 + CB_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.506721e-05 ; 0.396433 -1.506721e-05 0.000000e+00 1.686813e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1140 + CB_Lyso_144 CD_Lyso_145 1 0.000000e+00 9.464367e-06 ; 0.381365 -9.464367e-06 0.000000e+00 3.385630e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1141 + CB_Lyso_144 NE_Lyso_145 1 0.000000e+00 4.248149e-06 ; 0.356738 -4.248149e-06 0.000000e+00 3.988412e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1142 + CB_Lyso_144 CZ_Lyso_145 1 0.000000e+00 7.257072e-06 ; 0.373018 -7.257072e-06 0.000000e+00 3.738787e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1143 CB_Lyso_144 C_Lyso_145 1 0.000000e+00 7.712553e-05 ; 0.454220 -7.712553e-05 4.895894e-02 5.427727e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1146 + CB_Lyso_144 O_Lyso_145 1 0.000000e+00 1.856546e-06 ; 0.332960 -1.856546e-06 0.000000e+00 1.915568e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1147 + CB_Lyso_144 N_Lyso_146 1 0.000000e+00 3.207276e-06 ; 0.348480 -3.207276e-06 0.000000e+00 1.031751e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1148 + CB_Lyso_144 CA_Lyso_146 1 0.000000e+00 2.676881e-05 ; 0.415881 -2.676881e-05 0.000000e+00 1.419410e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1149 + CB_Lyso_144 CB_Lyso_146 1 0.000000e+00 9.340424e-06 ; 0.380946 -9.340424e-06 0.000000e+00 6.298001e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1131 1150 + CB_Lyso_144 C_Lyso_146 1 0.000000e+00 3.492511e-06 ; 0.350963 -3.492511e-06 0.000000e+00 2.153425e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1131 1151 + CB_Lyso_144 O_Lyso_146 1 0.000000e+00 2.978058e-06 ; 0.346333 -2.978058e-06 0.000000e+00 3.086103e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1152 + CB_Lyso_144 N_Lyso_147 1 0.000000e+00 4.131359e-06 ; 0.355911 -4.131359e-06 0.000000e+00 3.239880e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1131 1153 CB_Lyso_144 CA_Lyso_147 1 7.118167e-03 1.652224e-04 ; 0.534093 7.666681e-02 5.201128e-02 1.189584e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1154 CB_Lyso_144 CB_Lyso_147 1 1.031227e-02 1.312192e-04 ; 0.483178 2.026056e-01 3.996824e-01 8.101137e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1155 CB_Lyso_144 CG_Lyso_147 1 3.852211e-03 4.672383e-05 ; 0.479334 7.940023e-02 3.782187e-02 8.207247e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1156 CB_Lyso_144 CD_Lyso_147 1 7.973697e-03 9.166534e-05 ; 0.475070 1.734021e-01 2.132076e-01 7.580297e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1157 CB_Lyso_144 CE_Lyso_147 1 3.528933e-03 2.394113e-05 ; 0.435094 1.300416e-01 1.001161e-01 8.198795e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1158 CB_Lyso_144 NZ_Lyso_147 1 2.226053e-03 1.400523e-05 ; 0.429661 8.845469e-02 3.085199e-02 5.624317e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1131 1159 - CB_Lyso_144 CA_Lyso_148 1 0.000000e+00 4.035418e-05 ; 0.430352 -4.035418e-05 2.488000e-04 8.886500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1131 1163 + CB_Lyso_144 O_Lyso_147 1 0.000000e+00 2.134030e-06 ; 0.336848 -2.134030e-06 0.000000e+00 2.115902e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1131 1161 CB_Lyso_144 CB_Lyso_148 1 4.252864e-03 6.243626e-05 ; 0.494834 7.242126e-02 5.805665e-03 1.139615e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1164 CB_Lyso_144 CG_Lyso_148 1 1.528163e-02 2.063528e-04 ; 0.487985 2.829236e-01 3.729601e-01 1.611675e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1165 CB_Lyso_144 CD_Lyso_148 1 1.250268e-02 1.627263e-04 ; 0.485001 2.401531e-01 2.013311e-01 1.981335e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1131 1166 @@ -56508,13 +64917,23 @@ CG2_Lyso_142 CB_Lyso_146 1 0.000000e+00 9.890033e-06 ; 0.382766 -9.890033e- CG_Lyso_144 N_Lyso_145 1 0.000000e+00 1.774848e-06 ; 0.331714 -1.774848e-06 7.803484e-01 8.209844e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1137 CG_Lyso_144 CA_Lyso_145 1 0.000000e+00 2.004874e-05 ; 0.405982 -2.004874e-05 2.008119e-01 4.672830e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1138 CG_Lyso_144 CB_Lyso_145 1 0.000000e+00 7.486858e-06 ; 0.373989 -7.486858e-06 5.355736e-02 6.038228e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1139 + CG_Lyso_144 CG_Lyso_145 1 0.000000e+00 5.362688e-06 ; 0.363732 -5.362688e-06 0.000000e+00 3.892846e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1140 + CG_Lyso_144 CD_Lyso_145 1 0.000000e+00 2.619634e-06 ; 0.342652 -2.619634e-06 0.000000e+00 9.583753e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1141 + CG_Lyso_144 NE_Lyso_145 1 0.000000e+00 1.540818e-06 ; 0.327828 -1.540818e-06 0.000000e+00 1.660270e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1142 + CG_Lyso_144 CZ_Lyso_145 1 0.000000e+00 2.606241e-06 ; 0.342506 -2.606241e-06 0.000000e+00 1.468985e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1143 + CG_Lyso_144 C_Lyso_145 1 0.000000e+00 2.076320e-06 ; 0.336079 -2.076320e-06 0.000000e+00 1.414986e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1146 + CG_Lyso_144 O_Lyso_145 1 0.000000e+00 7.423957e-07 ; 0.308475 -7.423957e-07 0.000000e+00 9.187489e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1132 1147 + CG_Lyso_144 N_Lyso_146 1 0.000000e+00 9.407335e-07 ; 0.314622 -9.407335e-07 0.000000e+00 2.859144e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1148 + CG_Lyso_144 CA_Lyso_146 1 0.000000e+00 8.769871e-06 ; 0.378951 -8.769871e-06 0.000000e+00 5.028281e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1149 + CG_Lyso_144 CB_Lyso_146 1 0.000000e+00 3.280398e-06 ; 0.349135 -3.280398e-06 0.000000e+00 3.169188e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1132 1150 + CG_Lyso_144 C_Lyso_146 1 0.000000e+00 3.086042e-06 ; 0.347363 -3.086042e-06 0.000000e+00 4.916420e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1132 1151 + CG_Lyso_144 O_Lyso_146 1 0.000000e+00 4.562185e-07 ; 0.296209 -4.562185e-07 0.000000e+00 1.161148e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1132 1152 CG_Lyso_144 CA_Lyso_147 1 0.000000e+00 1.432885e-05 ; 0.394776 -1.432885e-05 2.062032e-03 3.911040e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1132 1154 CG_Lyso_144 CB_Lyso_147 1 3.456132e-03 2.665619e-05 ; 0.444496 1.120270e-01 3.803061e-02 4.404807e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1155 CG_Lyso_144 CG_Lyso_147 1 0.000000e+00 9.247618e-05 ; 0.461143 -9.247618e-05 9.626625e-03 3.983845e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1156 CG_Lyso_144 CD_Lyso_147 1 4.176335e-03 2.551750e-05 ; 0.427570 1.708805e-01 1.280736e-01 4.779870e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1157 CG_Lyso_144 CE_Lyso_147 1 1.914029e-03 6.796858e-06 ; 0.390595 1.347500e-01 8.088840e-02 6.050402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1158 CG_Lyso_144 NZ_Lyso_147 1 9.050888e-04 1.767317e-06 ; 0.353539 1.158799e-01 4.420586e-02 4.754175e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1132 1159 - CG_Lyso_144 N_Lyso_148 1 0.000000e+00 1.617333e-06 ; 0.329155 -1.617333e-06 8.972750e-04 6.913250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1132 1162 CG_Lyso_144 CB_Lyso_148 1 2.576114e-03 1.540835e-05 ; 0.426054 1.076748e-01 1.144103e-02 6.217175e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1164 CG_Lyso_144 CG_Lyso_148 1 4.113276e-03 2.126684e-05 ; 0.415833 1.988900e-01 6.618313e-02 1.283190e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1165 CG_Lyso_144 CD_Lyso_148 1 2.917810e-03 1.202166e-05 ; 0.400391 1.770474e-01 5.910621e-02 1.959085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1132 1166 @@ -56528,15 +64947,25 @@ OD1_Lyso_144 O_Lyso_144 1 0.000000e+00 1.710677e-06 ; 0.330697 -1.710677e- OD1_Lyso_144 N_Lyso_145 1 0.000000e+00 2.811200e-07 ; 0.284495 -2.811200e-07 1.161001e-01 2.961776e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1137 OD1_Lyso_144 CA_Lyso_145 1 0.000000e+00 3.606323e-06 ; 0.351902 -3.606323e-06 9.774152e-02 2.481749e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1133 1138 OD1_Lyso_144 CB_Lyso_145 1 0.000000e+00 2.455532e-06 ; 0.340810 -2.455532e-06 5.589635e-02 3.853477e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1139 -OD1_Lyso_144 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1147 -OD1_Lyso_144 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1152 +OD1_Lyso_144 CG_Lyso_145 1 0.000000e+00 5.024914e-06 ; 0.361766 -5.024914e-06 0.000000e+00 2.823778e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1140 +OD1_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.614062e-06 ; 0.329099 -1.614062e-06 0.000000e+00 1.050995e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1141 +OD1_Lyso_144 NE_Lyso_145 1 0.000000e+00 5.466004e-07 ; 0.300704 -5.466004e-07 0.000000e+00 3.575107e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1142 +OD1_Lyso_144 CZ_Lyso_145 1 0.000000e+00 9.105468e-07 ; 0.313768 -9.105468e-07 0.000000e+00 2.791850e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1143 +OD1_Lyso_144 NH1_Lyso_145 1 0.000000e+00 4.822449e-07 ; 0.297581 -4.822449e-07 0.000000e+00 1.486915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1144 +OD1_Lyso_144 NH2_Lyso_145 1 0.000000e+00 4.822449e-07 ; 0.297581 -4.822449e-07 0.000000e+00 1.486915e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1145 +OD1_Lyso_144 C_Lyso_145 1 0.000000e+00 6.793230e-07 ; 0.306201 -6.793230e-07 0.000000e+00 8.279457e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1146 +OD1_Lyso_144 O_Lyso_145 1 0.000000e+00 9.599557e-06 ; 0.381816 -9.599557e-06 0.000000e+00 1.833051e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1147 +OD1_Lyso_144 N_Lyso_146 1 0.000000e+00 5.550847e-07 ; 0.301090 -5.550847e-07 0.000000e+00 2.597044e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1148 +OD1_Lyso_144 CA_Lyso_146 1 0.000000e+00 3.696921e-06 ; 0.352631 -3.696921e-06 0.000000e+00 4.449611e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1133 1149 +OD1_Lyso_144 CB_Lyso_146 1 0.000000e+00 3.043520e-06 ; 0.346962 -3.043520e-06 0.000000e+00 3.094061e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1133 1150 +OD1_Lyso_144 C_Lyso_146 1 0.000000e+00 9.881060e-07 ; 0.315913 -9.881060e-07 0.000000e+00 5.156857e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1133 1151 +OD1_Lyso_144 O_Lyso_146 1 0.000000e+00 1.412744e-05 ; 0.394311 -1.412744e-05 0.000000e+00 2.680074e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1152 OD1_Lyso_144 CB_Lyso_147 1 1.393983e-03 3.251634e-06 ; 0.364173 1.494010e-01 6.066111e-02 3.422712e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1155 OD1_Lyso_144 CG_Lyso_147 1 1.287919e-03 3.643230e-06 ; 0.376068 1.138232e-01 3.488559e-02 3.903272e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1156 OD1_Lyso_144 CD_Lyso_147 1 1.133326e-03 1.523433e-06 ; 0.332209 2.107787e-01 2.495480e-01 4.321980e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1157 OD1_Lyso_144 CE_Lyso_147 1 5.429991e-04 4.307979e-07 ; 0.304261 1.711058e-01 1.380948e-01 5.131582e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1158 OD1_Lyso_144 NZ_Lyso_147 1 1.321521e-04 2.731069e-08 ; 0.243151 1.598658e-01 9.754073e-02 4.499787e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1133 1159 -OD1_Lyso_144 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1161 -OD1_Lyso_144 N_Lyso_148 1 0.000000e+00 4.986682e-07 ; 0.298413 -4.986682e-07 1.116200e-03 9.997000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1133 1162 +OD1_Lyso_144 O_Lyso_147 1 0.000000e+00 3.274594e-06 ; 0.349084 -3.274594e-06 0.000000e+00 2.622420e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1161 OD1_Lyso_144 CB_Lyso_148 1 8.847720e-04 1.463887e-06 ; 0.343911 1.336889e-01 1.887399e-02 5.735850e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1164 OD1_Lyso_144 CG_Lyso_148 1 1.095374e-03 1.509040e-06 ; 0.333572 1.987762e-01 6.603841e-02 8.555600e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1165 OD1_Lyso_144 CD_Lyso_148 1 7.827134e-04 8.357002e-07 ; 0.319699 1.832716e-01 5.502046e-02 1.617815e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1133 1166 @@ -56558,7 +64987,7 @@ OD1_Lyso_144 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e- OD1_Lyso_144 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1254 OD1_Lyso_144 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1255 OD1_Lyso_144 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1257 -OD1_Lyso_144 O_Lyso_160 1 0.000000e+00 3.655979e-06 ; 0.352304 -3.655979e-06 3.446175e-04 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1133 1262 +OD1_Lyso_144 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1262 OD1_Lyso_144 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1133 1274 OD1_Lyso_144 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1283 OD1_Lyso_144 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1133 1284 @@ -56567,13 +64996,27 @@ ND2_Lyso_144 O_Lyso_144 1 0.000000e+00 1.819803e-06 ; 0.332406 -1.819803e- ND2_Lyso_144 N_Lyso_145 1 0.000000e+00 5.687549e-06 ; 0.365519 -5.687549e-06 1.059640e-01 3.916087e-01 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1137 ND2_Lyso_144 CA_Lyso_145 1 0.000000e+00 3.864696e-05 ; 0.428805 -3.864696e-05 7.561967e-02 2.950673e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1138 ND2_Lyso_144 CB_Lyso_145 1 0.000000e+00 1.861393e-05 ; 0.403478 -1.861393e-05 1.170249e-02 4.576132e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1139 -ND2_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.177734e-05 ; 0.388377 -1.177734e-05 3.642850e-04 3.123330e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1140 +ND2_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.044672e-05 ; 0.384516 -1.044672e-05 3.642850e-04 3.123330e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1140 +ND2_Lyso_144 CD_Lyso_145 1 0.000000e+00 5.242040e-06 ; 0.363043 -5.242040e-06 0.000000e+00 1.164212e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1141 +ND2_Lyso_144 NE_Lyso_145 1 0.000000e+00 1.737737e-06 ; 0.331130 -1.737737e-06 0.000000e+00 3.914707e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1142 +ND2_Lyso_144 CZ_Lyso_145 1 0.000000e+00 2.919403e-06 ; 0.345760 -2.919403e-06 0.000000e+00 3.242835e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1143 +ND2_Lyso_144 NH1_Lyso_145 1 0.000000e+00 1.590997e-06 ; 0.328705 -1.590997e-06 0.000000e+00 2.070667e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1144 +ND2_Lyso_144 NH2_Lyso_145 1 0.000000e+00 1.590997e-06 ; 0.328705 -1.590997e-06 0.000000e+00 2.070667e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1145 +ND2_Lyso_144 C_Lyso_145 1 0.000000e+00 2.547590e-06 ; 0.341857 -2.547590e-06 0.000000e+00 1.026411e-01 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1146 +ND2_Lyso_144 O_Lyso_145 1 0.000000e+00 2.161907e-06 ; 0.337212 -2.161907e-06 0.000000e+00 8.246903e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1147 +ND2_Lyso_144 N_Lyso_146 1 0.000000e+00 1.397977e-06 ; 0.325181 -1.397977e-06 0.000000e+00 3.391760e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1148 +ND2_Lyso_144 CA_Lyso_146 1 0.000000e+00 1.274723e-05 ; 0.390947 -1.274723e-05 0.000000e+00 7.019695e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1149 +ND2_Lyso_144 CB_Lyso_146 1 0.000000e+00 7.625954e-06 ; 0.374563 -7.625954e-06 0.000000e+00 4.443348e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1134 1150 +ND2_Lyso_144 C_Lyso_146 1 0.000000e+00 1.627926e-06 ; 0.329334 -1.627926e-06 0.000000e+00 1.080804e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1151 +ND2_Lyso_144 O_Lyso_146 1 0.000000e+00 2.608778e-06 ; 0.342534 -2.608778e-06 0.000000e+00 1.505496e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1152 +ND2_Lyso_144 N_Lyso_147 1 0.000000e+00 1.515665e-06 ; 0.327379 -1.515665e-06 0.000000e+00 1.493200e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1153 ND2_Lyso_144 CA_Lyso_147 1 0.000000e+00 5.174969e-06 ; 0.362654 -5.174969e-06 2.823037e-03 7.975712e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1154 ND2_Lyso_144 CB_Lyso_147 1 0.000000e+00 1.207167e-05 ; 0.389177 -1.207167e-05 1.259547e-02 6.755565e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1155 ND2_Lyso_144 CG_Lyso_147 1 0.000000e+00 9.829269e-06 ; 0.382569 -9.829269e-06 6.818610e-03 7.335385e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1156 ND2_Lyso_144 CD_Lyso_147 1 1.109621e-03 4.053074e-06 ; 0.392436 7.594595e-02 3.444853e-02 7.989002e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1157 ND2_Lyso_144 CE_Lyso_147 1 0.000000e+00 1.996415e-06 ; 0.334982 -1.996415e-06 3.216451e-02 9.347980e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1158 ND2_Lyso_144 NZ_Lyso_147 1 6.494573e-04 1.493583e-06 ; 0.363312 7.060114e-02 2.697391e-02 6.933175e-03 0.005541 0.001441 2.596154e-06 0.496473 True md_ensemble 1134 1159 +ND2_Lyso_144 O_Lyso_147 1 0.000000e+00 8.357463e-07 ; 0.311535 -8.357463e-07 0.000000e+00 1.549580e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1134 1161 ND2_Lyso_144 CB_Lyso_148 1 2.343896e-03 1.295372e-05 ; 0.420477 1.060283e-01 1.451273e-02 1.886572e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1164 ND2_Lyso_144 CG_Lyso_148 1 1.238657e-03 3.129109e-06 ; 0.369044 1.225805e-01 3.371801e-02 3.187572e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1165 ND2_Lyso_144 CD_Lyso_148 1 9.922886e-04 1.839502e-06 ; 0.350491 1.338184e-01 4.549989e-02 3.464925e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1134 1166 @@ -56581,20 +65024,26 @@ ND2_Lyso_144 NE_Lyso_148 1 6.361769e-04 6.252689e-07 ; 0.315318 1.618188e- ND2_Lyso_144 CZ_Lyso_148 1 1.177905e-03 1.634318e-06 ; 0.333968 2.122384e-01 1.534717e-01 2.584387e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1134 1168 ND2_Lyso_144 NH1_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e-01 3.389315e-01 2.101862e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1169 ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e-01 3.389315e-01 2.101862e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1134 1170 +ND2_Lyso_144 CB_Lyso_149 1 0.000000e+00 1.318592e-05 ; 0.392051 -1.318592e-05 0.000000e+00 1.545782e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1134 1175 C_Lyso_144 CG_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 9.997650e-01 9.995603e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1140 C_Lyso_144 CD_Lyso_145 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 8.161897e-03 4.220069e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1141 + C_Lyso_144 NE_Lyso_145 1 0.000000e+00 7.790102e-07 ; 0.309715 -7.790102e-07 0.000000e+00 2.113265e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1142 + C_Lyso_144 CZ_Lyso_145 1 0.000000e+00 3.109701e-06 ; 0.347584 -3.109701e-06 0.000000e+00 5.218177e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1143 + C_Lyso_144 NH1_Lyso_145 1 0.000000e+00 8.026367e-07 ; 0.310487 -8.026367e-07 0.000000e+00 7.739425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1144 + C_Lyso_144 NH2_Lyso_145 1 0.000000e+00 8.026367e-07 ; 0.310487 -8.026367e-07 0.000000e+00 7.739425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1145 C_Lyso_144 O_Lyso_145 1 0.000000e+00 3.379728e-06 ; 0.350004 -3.379728e-06 1.000000e+00 8.953804e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1135 1147 C_Lyso_144 N_Lyso_146 1 0.000000e+00 1.222127e-06 ; 0.321558 -1.222127e-06 1.000000e+00 9.452906e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1148 C_Lyso_144 CA_Lyso_146 1 0.000000e+00 4.802526e-06 ; 0.360404 -4.802526e-06 1.000000e+00 7.562950e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1149 C_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.071367e-05 ; 0.385326 -1.071367e-05 2.970913e-01 1.666418e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1135 1150 C_Lyso_144 C_Lyso_146 1 3.437010e-03 1.579696e-05 ; 0.407755 1.869511e-01 9.769287e-01 2.676197e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1151 + C_Lyso_144 O_Lyso_146 1 0.000000e+00 5.013656e-07 ; 0.298547 -5.013656e-07 0.000000e+00 2.531358e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1135 1152 C_Lyso_144 N_Lyso_147 1 2.046762e-03 3.594095e-06 ; 0.347339 2.913969e-01 9.999953e-01 3.671150e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1153 C_Lyso_144 CA_Lyso_147 1 5.093188e-03 2.324772e-05 ; 0.407285 2.789581e-01 9.999667e-01 4.663807e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1154 C_Lyso_144 CB_Lyso_147 1 3.905084e-03 1.297981e-05 ; 0.386313 2.937193e-01 9.996552e-01 3.509507e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1155 C_Lyso_144 CG_Lyso_147 1 7.355452e-03 5.485422e-05 ; 0.442011 2.465748e-01 4.754289e-01 4.134920e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1156 C_Lyso_144 CD_Lyso_147 1 8.796918e-03 8.045038e-05 ; 0.457298 2.404767e-01 1.625270e-01 1.589530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1157 C_Lyso_144 CE_Lyso_147 1 4.977811e-03 3.491330e-05 ; 0.437514 1.774295e-01 6.421831e-02 2.112930e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1135 1158 - C_Lyso_144 NZ_Lyso_147 1 0.000000e+00 3.114650e-06 ; 0.347630 -3.114650e-06 5.001275e-04 1.840627e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1135 1159 + C_Lyso_144 NZ_Lyso_147 1 0.000000e+00 2.694566e-06 ; 0.343458 -2.694566e-06 5.001275e-04 1.840627e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1135 1159 C_Lyso_144 C_Lyso_147 1 7.722941e-03 4.706889e-05 ; 0.427391 3.167900e-01 6.397859e-01 1.816350e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1135 1160 C_Lyso_144 N_Lyso_148 1 3.300663e-03 8.020390e-06 ; 0.366662 3.395838e-01 9.920226e-01 4.144250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1162 C_Lyso_144 CA_Lyso_148 1 1.123037e-02 9.286965e-05 ; 0.449690 3.395116e-01 9.906460e-01 8.531500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1135 1163 @@ -56607,12 +65056,17 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- C_Lyso_144 NH2_Lyso_148 1 1.487138e-03 1.656806e-06 ; 0.321973 3.337111e-01 8.860214e-01 2.258375e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1135 1170 O_Lyso_144 O_Lyso_144 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1136 O_Lyso_144 CB_Lyso_145 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.998931e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1139 - O_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.873576e-06 ; 0.371334 -6.873576e-06 1.057850e-04 6.435823e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1140 + O_Lyso_144 CG_Lyso_145 1 0.000000e+00 6.068976e-06 ; 0.367502 -6.068976e-06 1.057850e-04 6.435823e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1140 + O_Lyso_144 CD_Lyso_145 1 0.000000e+00 3.380362e-06 ; 0.350010 -3.380362e-06 0.000000e+00 1.568656e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1141 + O_Lyso_144 NE_Lyso_145 1 0.000000e+00 5.595480e-07 ; 0.301291 -5.595480e-07 0.000000e+00 1.973089e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1142 + O_Lyso_144 CZ_Lyso_145 1 0.000000e+00 5.905624e-07 ; 0.302649 -5.905624e-07 0.000000e+00 8.158135e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1143 + O_Lyso_144 NH1_Lyso_145 1 0.000000e+00 5.296922e-07 ; 0.299918 -5.296922e-07 0.000000e+00 2.839147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1144 + O_Lyso_144 NH2_Lyso_145 1 0.000000e+00 5.296922e-07 ; 0.299918 -5.296922e-07 0.000000e+00 2.839147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1145 O_Lyso_144 C_Lyso_145 1 0.000000e+00 4.064219e-07 ; 0.293369 -4.064219e-07 1.000000e+00 9.809030e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1146 O_Lyso_144 O_Lyso_145 1 0.000000e+00 1.810855e-06 ; 0.332269 -1.810855e-06 1.000000e+00 8.605164e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1147 O_Lyso_144 N_Lyso_146 1 0.000000e+00 2.510024e-06 ; 0.341434 -2.510024e-06 9.998530e-01 6.023964e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1148 O_Lyso_144 CA_Lyso_146 1 0.000000e+00 5.292353e-06 ; 0.363332 -5.292353e-06 9.986846e-01 4.604517e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1136 1149 - O_Lyso_144 CB_Lyso_146 1 0.000000e+00 2.024877e-06 ; 0.335377 -2.024877e-06 3.103225e-04 1.743370e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1136 1150 + O_Lyso_144 CB_Lyso_146 1 0.000000e+00 1.671918e-06 ; 0.330066 -1.671918e-06 3.103225e-04 1.743370e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1136 1150 O_Lyso_144 C_Lyso_146 1 1.739893e-03 3.613840e-06 ; 0.357197 2.094191e-01 9.314574e-01 1.655974e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1151 O_Lyso_144 O_Lyso_146 1 2.578012e-03 1.570392e-05 ; 0.427353 1.058039e-01 5.506223e-01 7.188749e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1152 O_Lyso_144 N_Lyso_147 1 6.017147e-04 3.257662e-07 ; 0.285487 2.778531e-01 9.989344e-01 4.759117e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1153 @@ -56621,7 +65075,7 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 CG_Lyso_147 1 1.730185e-03 3.325911e-06 ; 0.352617 2.250165e-01 5.045994e-01 6.644932e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1156 O_Lyso_144 CD_Lyso_147 1 2.524609e-03 1.297247e-05 ; 0.415405 1.228304e-01 4.399524e-02 4.139192e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1157 O_Lyso_144 CE_Lyso_147 1 1.730853e-03 7.936170e-06 ; 0.407592 9.437336e-02 2.435406e-02 3.961830e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1136 1158 - O_Lyso_144 NZ_Lyso_147 1 0.000000e+00 1.328794e-06 ; 0.323808 -1.328794e-06 6.767250e-05 3.604895e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1136 1159 + O_Lyso_144 NZ_Lyso_147 1 0.000000e+00 9.424136e-07 ; 0.314669 -9.424136e-07 6.767250e-05 3.604895e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1136 1159 O_Lyso_144 C_Lyso_147 1 1.834820e-03 2.477882e-06 ; 0.332466 3.396615e-01 9.935066e-01 6.834225e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1160 O_Lyso_144 O_Lyso_147 1 6.220621e-03 4.124594e-05 ; 0.433436 2.345451e-01 5.015757e-01 5.498570e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1136 1161 O_Lyso_144 N_Lyso_148 1 3.842918e-04 1.085887e-07 ; 0.256165 3.399991e-01 9.999828e-01 8.922500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1162 @@ -56633,7 +65087,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 CZ_Lyso_148 1 1.747555e-03 2.308076e-06 ; 0.331235 3.307893e-01 8.375805e-01 6.951775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1168 O_Lyso_144 NH1_Lyso_148 1 1.099717e-03 9.420683e-07 ; 0.308177 3.209368e-01 6.929301e-01 5.930875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1169 O_Lyso_144 NH2_Lyso_148 1 1.099717e-03 9.420683e-07 ; 0.308177 3.209368e-01 6.929301e-01 5.930875e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1136 1170 - O_Lyso_144 C_Lyso_148 1 0.000000e+00 1.081918e-06 ; 0.318309 -1.081918e-06 1.916625e-04 1.295500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1136 1171 O_Lyso_144 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1172 O_Lyso_144 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1179 O_Lyso_144 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1136 1187 @@ -56653,13 +65106,15 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_144 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1136 1283 O_Lyso_144 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1136 1284 N_Lyso_145 CD_Lyso_145 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.171421e-01 9.424544e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1141 + N_Lyso_145 NE_Lyso_145 1 0.000000e+00 7.000471e-07 ; 0.306969 -7.000471e-07 0.000000e+00 6.729444e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1142 + N_Lyso_145 CZ_Lyso_145 1 0.000000e+00 1.815573e-06 ; 0.332341 -1.815573e-06 0.000000e+00 5.467902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1137 1143 N_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.675059e-06 ; 0.359597 -4.675059e-06 1.000000e+00 9.999670e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1149 N_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.267109e-06 ; 0.356871 -4.267109e-06 2.851469e-01 1.924768e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1137 1150 N_Lyso_145 C_Lyso_146 1 2.221139e-03 1.125005e-05 ; 0.414410 1.096319e-01 3.328599e-01 4.037108e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1137 1151 + N_Lyso_145 O_Lyso_146 1 0.000000e+00 2.466229e-07 ; 0.281408 -2.466229e-07 0.000000e+00 2.175058e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1137 1152 N_Lyso_145 N_Lyso_147 1 3.510993e-03 1.210675e-05 ; 0.388687 2.545495e-01 5.400080e-01 4.028440e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1153 N_Lyso_145 CA_Lyso_147 1 1.218992e-02 1.319845e-04 ; 0.470349 2.814616e-01 5.032657e-01 2.236817e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1154 N_Lyso_145 CB_Lyso_147 1 4.500409e-03 3.561161e-05 ; 0.446399 1.421845e-01 2.222602e-02 7.618325e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1155 - N_Lyso_145 CG_Lyso_147 1 0.000000e+00 4.429373e-06 ; 0.357983 -4.429373e-06 3.770375e-04 1.253630e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1156 N_Lyso_145 N_Lyso_148 1 1.500282e-03 5.985717e-06 ; 0.398251 9.400899e-02 8.795490e-03 2.379250e-05 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1162 N_Lyso_145 CA_Lyso_148 1 1.006387e-02 1.162626e-04 ; 0.475458 2.177859e-01 9.520508e-02 2.489000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1137 1163 N_Lyso_145 CB_Lyso_148 1 7.872224e-03 5.236516e-05 ; 0.433668 2.958643e-01 4.277194e-01 4.264500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1137 1164 @@ -56671,8 +65126,8 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- N_Lyso_145 NH2_Lyso_148 1 1.364162e-03 1.487912e-06 ; 0.320838 3.126760e-01 5.910910e-01 1.722900e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1137 1170 CA_Lyso_145 NE_Lyso_145 1 0.000000e+00 7.604251e-05 ; 0.453685 -7.604251e-05 9.999160e-01 9.995655e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1142 CA_Lyso_145 CZ_Lyso_145 1 0.000000e+00 1.313269e-04 ; 0.474821 -1.313269e-04 4.490558e-02 5.302516e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1143 - CA_Lyso_145 NH1_Lyso_145 1 0.000000e+00 1.392193e-04 ; 0.477135 -1.392193e-04 6.050032e-03 1.386815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1144 - CA_Lyso_145 NH2_Lyso_145 1 0.000000e+00 1.392193e-04 ; 0.477135 -1.392193e-04 6.050032e-03 1.386815e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1145 + CA_Lyso_145 NH1_Lyso_145 1 0.000000e+00 3.526434e-06 ; 0.351246 -3.526434e-06 0.000000e+00 1.905202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1144 + CA_Lyso_145 NH2_Lyso_145 1 0.000000e+00 3.526434e-06 ; 0.351246 -3.526434e-06 0.000000e+00 1.905202e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1145 CA_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.008148e-05 ; 0.430109 -4.008148e-05 1.000000e+00 9.999993e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1150 CA_Lyso_145 C_Lyso_146 1 0.000000e+00 8.720997e-06 ; 0.378774 -8.720997e-06 9.999915e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1151 CA_Lyso_145 O_Lyso_146 1 0.000000e+00 3.557185e-05 ; 0.425852 -3.557185e-05 2.617122e-01 7.267320e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1138 1152 @@ -56680,7 +65135,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.656700e-05 ; 0.415619 -2.656700e-05 1.000000e+00 3.657625e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1154 CA_Lyso_145 CB_Lyso_147 1 8.465131e-03 1.766250e-04 ; 0.524690 1.014274e-01 7.557648e-01 1.073398e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1155 CA_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.175842e-05 ; 0.408761 -2.175842e-05 2.758960e-03 1.075728e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1156 + CA_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.815168e-05 ; 0.402633 -1.815168e-05 0.000000e+00 3.182102e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1157 + CA_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.968398e-05 ; 0.405362 -1.968398e-05 0.000000e+00 3.151506e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1158 + CA_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.000199e-05 ; 0.383125 -1.000199e-05 0.000000e+00 2.039068e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1138 1159 CA_Lyso_145 C_Lyso_147 1 1.039304e-02 1.390984e-04 ; 0.487263 1.941346e-01 7.803801e-01 1.861780e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1160 + CA_Lyso_145 O_Lyso_147 1 0.000000e+00 2.360485e-06 ; 0.339691 -2.360485e-06 0.000000e+00 2.505069e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1138 1161 CA_Lyso_145 N_Lyso_148 1 6.358454e-03 3.032108e-05 ; 0.410266 3.333485e-01 9.999456e-01 1.637542e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1138 1162 CA_Lyso_145 CA_Lyso_148 1 9.887859e-03 9.421023e-05 ; 0.460432 2.594457e-01 1.000000e+00 6.789215e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1163 CA_Lyso_145 CB_Lyso_148 1 4.771860e-03 2.100441e-05 ; 0.404828 2.710222e-01 9.999895e-01 5.433390e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1138 1164 @@ -56696,16 +65155,25 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_145 CB_Lyso_149 1 2.331247e-02 4.020282e-04 ; 0.508290 3.379558e-01 9.981498e-01 1.495920e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1138 1175 CA_Lyso_145 CG1_Lyso_149 1 1.253512e-02 1.216574e-04 ; 0.461851 3.228927e-01 9.837255e-01 1.970010e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1176 CA_Lyso_145 CG2_Lyso_149 1 1.253512e-02 1.216574e-04 ; 0.461851 3.228927e-01 9.837255e-01 1.970010e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1138 1177 - CA_Lyso_145 CE1_Lyso_161 1 0.000000e+00 2.158352e-05 ; 0.408486 -2.158352e-05 2.001250e-05 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1269 - CA_Lyso_145 CE2_Lyso_161 1 0.000000e+00 2.158352e-05 ; 0.408486 -2.158352e-05 2.001250e-05 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1270 CA_Lyso_145 CZ_Lyso_161 1 6.543708e-03 9.512865e-05 ; 0.494024 1.125321e-01 1.256196e-02 2.501500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1138 1271 CA_Lyso_145 OH_Lyso_161 1 8.772660e-03 6.833680e-05 ; 0.445233 2.815451e-01 3.247088e-01 2.500750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1138 1272 CB_Lyso_145 CZ_Lyso_145 1 0.000000e+00 8.517982e-05 ; 0.457996 -8.517982e-05 9.998383e-01 9.994864e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1143 - CB_Lyso_145 NH1_Lyso_145 1 0.000000e+00 4.255676e-06 ; 0.356791 -4.255676e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1144 - CB_Lyso_145 NH2_Lyso_145 1 0.000000e+00 4.255676e-06 ; 0.356791 -4.255676e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1145 + CB_Lyso_145 NH1_Lyso_145 1 0.000000e+00 3.527866e-06 ; 0.351258 -3.527866e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1144 + CB_Lyso_145 NH2_Lyso_145 1 0.000000e+00 3.527866e-06 ; 0.351258 -3.527866e-06 3.945300e-04 3.576286e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1145 CB_Lyso_145 CA_Lyso_146 1 0.000000e+00 2.375121e-05 ; 0.411757 -2.375121e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1149 CB_Lyso_145 CB_Lyso_146 1 0.000000e+00 1.604322e-05 ; 0.398512 -1.604322e-05 9.268694e-01 3.493126e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1139 1150 CB_Lyso_145 C_Lyso_146 1 0.000000e+00 6.544907e-05 ; 0.448049 -6.544907e-05 7.488795e-02 5.319491e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1151 + CB_Lyso_145 O_Lyso_146 1 0.000000e+00 2.001123e-06 ; 0.335047 -2.001123e-06 0.000000e+00 2.565058e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1139 1152 + CB_Lyso_145 N_Lyso_147 1 0.000000e+00 3.093527e-06 ; 0.347433 -3.093527e-06 0.000000e+00 8.873051e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1153 + CB_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.530659e-05 ; 0.413939 -2.530659e-05 0.000000e+00 1.071892e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1154 + CB_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.114185e-05 ; 0.386586 -1.114185e-05 0.000000e+00 5.336830e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1155 + CB_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.326186e-05 ; 0.392239 -1.326186e-05 0.000000e+00 5.782132e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1156 + CB_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.100099e-05 ; 0.386177 -1.100099e-05 0.000000e+00 2.931935e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1157 + CB_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.328409e-05 ; 0.392293 -1.328409e-05 0.000000e+00 3.226464e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1158 + CB_Lyso_145 NZ_Lyso_147 1 0.000000e+00 8.368200e-06 ; 0.377473 -8.368200e-06 0.000000e+00 2.084288e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1139 1159 + CB_Lyso_145 C_Lyso_147 1 0.000000e+00 3.109322e-06 ; 0.347581 -3.109322e-06 0.000000e+00 1.654826e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1139 1160 + CB_Lyso_145 O_Lyso_147 1 0.000000e+00 2.235406e-06 ; 0.338153 -2.235406e-06 0.000000e+00 2.545646e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1139 1161 + CB_Lyso_145 N_Lyso_148 1 0.000000e+00 3.812481e-06 ; 0.353536 -3.812481e-06 0.000000e+00 1.836782e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1139 1162 CB_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.350936e-04 ; 0.475941 -1.350936e-04 1.288426e-02 8.357157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1139 1163 CB_Lyso_145 CB_Lyso_148 1 1.137450e-02 1.648609e-04 ; 0.493777 1.961945e-01 2.506583e-01 5.747652e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1164 CB_Lyso_145 CG_Lyso_148 1 5.616912e-03 4.536220e-05 ; 0.447919 1.738766e-01 2.177255e-01 7.670567e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1139 1165 @@ -56724,7 +65192,17 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_145 N_Lyso_146 1 0.000000e+00 7.004018e-06 ; 0.371917 -7.004018e-06 1.000000e+00 9.883797e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1148 CG_Lyso_145 CA_Lyso_146 1 0.000000e+00 3.033774e-05 ; 0.420241 -3.033774e-05 9.999919e-01 7.950307e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1149 CG_Lyso_145 CB_Lyso_146 1 0.000000e+00 4.397059e-05 ; 0.433441 -4.397059e-05 1.157967e-01 1.153080e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1140 1150 - CG_Lyso_145 C_Lyso_146 1 0.000000e+00 9.886589e-06 ; 0.382755 -9.886589e-06 3.319500e-05 2.436883e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1151 + CG_Lyso_145 C_Lyso_146 1 0.000000e+00 6.236160e-06 ; 0.368335 -6.236160e-06 3.319500e-05 2.436883e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1151 + CG_Lyso_145 O_Lyso_146 1 0.000000e+00 3.681690e-06 ; 0.352509 -3.681690e-06 0.000000e+00 1.749515e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1140 1152 + CG_Lyso_145 N_Lyso_147 1 0.000000e+00 3.171069e-06 ; 0.348151 -3.171069e-06 0.000000e+00 4.597142e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1153 + CG_Lyso_145 CA_Lyso_147 1 0.000000e+00 2.642353e-05 ; 0.415431 -2.642353e-05 0.000000e+00 9.024795e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1154 + CG_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.390056e-05 ; 0.393779 -1.390056e-05 0.000000e+00 4.831782e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1155 + CG_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.414273e-05 ; 0.394346 -1.414273e-05 0.000000e+00 4.742166e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1156 + CG_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.301983e-05 ; 0.391637 -1.301983e-05 0.000000e+00 2.897640e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1157 + CG_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.236147e-05 ; 0.389947 -1.236147e-05 0.000000e+00 3.057490e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1158 + CG_Lyso_145 NZ_Lyso_147 1 0.000000e+00 7.453962e-06 ; 0.373851 -7.453962e-06 0.000000e+00 1.858364e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1140 1159 + CG_Lyso_145 C_Lyso_147 1 0.000000e+00 3.291302e-06 ; 0.349232 -3.291302e-06 0.000000e+00 1.315832e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1160 + CG_Lyso_145 O_Lyso_147 1 0.000000e+00 3.286375e-06 ; 0.349188 -3.286375e-06 0.000000e+00 1.930623e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1140 1161 CG_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.014211e-05 ; 0.383569 -1.014211e-05 2.387082e-03 7.186642e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1163 CG_Lyso_145 CB_Lyso_148 1 1.020895e-02 1.526641e-04 ; 0.496355 1.706730e-01 1.429221e-01 5.355372e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1164 CG_Lyso_145 CG_Lyso_148 1 5.973929e-03 5.204221e-05 ; 0.453610 1.714369e-01 2.021176e-01 7.462947e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1140 1165 @@ -56733,7 +65211,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_145 CZ_Lyso_148 1 4.569006e-03 2.127602e-05 ; 0.408644 2.452975e-01 4.292636e-01 3.826305e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1140 1168 CG_Lyso_145 NH1_Lyso_148 1 2.141013e-03 4.530213e-06 ; 0.358303 2.529648e-01 6.539296e-01 5.029347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1169 CG_Lyso_145 NH2_Lyso_148 1 2.141013e-03 4.530213e-06 ; 0.358303 2.529648e-01 6.539296e-01 5.029347e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1170 - CG_Lyso_145 N_Lyso_149 1 0.000000e+00 7.703986e-06 ; 0.374881 -7.703986e-06 1.110000e-06 1.239125e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1140 1173 CG_Lyso_145 CA_Lyso_149 1 2.209176e-02 5.234641e-04 ; 0.535932 2.330846e-01 1.277941e-01 1.009972e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1174 CG_Lyso_145 CB_Lyso_149 1 1.603721e-02 2.012296e-04 ; 0.482052 3.195258e-01 9.777611e-01 2.089125e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1140 1175 CG_Lyso_145 CG1_Lyso_149 1 4.147287e-03 1.429337e-05 ; 0.388653 3.008385e-01 9.921595e-01 3.037265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1140 1176 @@ -56745,6 +65222,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_145 N_Lyso_146 1 0.000000e+00 1.538204e-05 ; 0.397116 -1.538204e-05 5.633079e-01 3.211009e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1141 1148 CD_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.974604e-05 ; 0.437922 -4.974604e-05 4.603774e-01 2.695428e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1149 CD_Lyso_145 CB_Lyso_146 1 0.000000e+00 3.573298e-06 ; 0.351633 -3.573298e-06 5.327735e-03 1.937420e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1150 + CD_Lyso_145 C_Lyso_146 1 0.000000e+00 3.710552e-06 ; 0.352739 -3.710552e-06 0.000000e+00 3.706543e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1141 1151 + CD_Lyso_145 O_Lyso_146 1 0.000000e+00 1.658053e-06 ; 0.329837 -1.658053e-06 0.000000e+00 6.147790e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1141 1152 + CD_Lyso_145 N_Lyso_147 1 0.000000e+00 1.524244e-06 ; 0.327533 -1.524244e-06 0.000000e+00 8.968377e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1141 1153 + CD_Lyso_145 CA_Lyso_147 1 0.000000e+00 1.939343e-05 ; 0.404860 -1.939343e-05 0.000000e+00 3.339895e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1154 + CD_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.132691e-05 ; 0.387117 -1.132691e-05 0.000000e+00 2.896695e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1155 + CD_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.193046e-05 ; 0.388796 -1.193046e-05 0.000000e+00 3.016541e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1156 + CD_Lyso_145 CD_Lyso_147 1 0.000000e+00 1.349505e-05 ; 0.392809 -1.349505e-05 0.000000e+00 2.711439e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1157 + CD_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.476438e-05 ; 0.395762 -1.476438e-05 0.000000e+00 3.082025e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1158 + CD_Lyso_145 NZ_Lyso_147 1 0.000000e+00 7.030594e-06 ; 0.372034 -7.030594e-06 0.000000e+00 2.098501e-02 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1141 1159 + CD_Lyso_145 C_Lyso_147 1 0.000000e+00 2.199901e-06 ; 0.337702 -2.199901e-06 0.000000e+00 6.350315e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1141 1160 + CD_Lyso_145 O_Lyso_147 1 0.000000e+00 2.206990e-06 ; 0.337793 -2.206990e-06 0.000000e+00 1.352372e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1141 1161 + CD_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.269697e-05 ; 0.390818 -1.269697e-05 0.000000e+00 7.257980e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1163 CD_Lyso_145 CB_Lyso_148 1 0.000000e+00 2.957171e-04 ; 0.508050 -2.957171e-04 1.157265e-02 5.509380e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1164 CD_Lyso_145 CG_Lyso_148 1 0.000000e+00 6.882055e-06 ; 0.371373 -6.882055e-06 2.315950e-03 7.875417e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1165 CD_Lyso_145 CD_Lyso_148 1 0.000000e+00 9.938817e-05 ; 0.463922 -9.938817e-05 6.429882e-03 8.311540e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1141 1166 @@ -56755,20 +65244,118 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_145 CB_Lyso_149 1 9.332979e-03 1.368473e-04 ; 0.494731 1.591272e-01 8.837616e-02 4.135360e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1141 1175 CD_Lyso_145 CG1_Lyso_149 1 6.305839e-03 4.006326e-05 ; 0.430362 2.481301e-01 6.383897e-01 5.388522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1176 CD_Lyso_145 CG2_Lyso_149 1 6.305839e-03 4.006326e-05 ; 0.430362 2.481301e-01 6.383897e-01 5.388522e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1177 + CD_Lyso_145 CD_Lyso_150 1 0.000000e+00 1.162747e-05 ; 0.387963 -1.162747e-05 0.000000e+00 1.531740e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1141 1185 CD_Lyso_145 OH_Lyso_161 1 4.145561e-03 2.396316e-05 ; 0.423637 1.792927e-01 4.539138e-02 8.820000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1141 1272 NE_Lyso_145 C_Lyso_145 1 0.000000e+00 1.161273e-05 ; 0.387922 -1.161273e-05 1.585638e-02 8.879451e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1146 NE_Lyso_145 O_Lyso_145 1 0.000000e+00 7.030312e-07 ; 0.307077 -7.030312e-07 1.778382e-03 2.137545e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1147 + NE_Lyso_145 N_Lyso_146 1 0.000000e+00 5.098981e-07 ; 0.298967 -5.098981e-07 0.000000e+00 1.446781e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1148 + NE_Lyso_145 CA_Lyso_146 1 0.000000e+00 3.421995e-06 ; 0.350367 -3.421995e-06 0.000000e+00 1.414006e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1149 + NE_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.997911e-06 ; 0.346525 -2.997911e-06 0.000000e+00 2.647070e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1150 + NE_Lyso_145 C_Lyso_146 1 0.000000e+00 1.679897e-06 ; 0.330197 -1.679897e-06 0.000000e+00 3.035327e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1151 + NE_Lyso_145 O_Lyso_146 1 0.000000e+00 3.579764e-07 ; 0.290283 -3.579764e-07 0.000000e+00 1.368213e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1152 + NE_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.627946e-06 ; 0.352078 -3.627946e-06 0.000000e+00 6.644637e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1154 + NE_Lyso_145 CB_Lyso_147 1 0.000000e+00 2.547643e-06 ; 0.341857 -2.547643e-06 0.000000e+00 8.764942e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1155 + NE_Lyso_145 CG_Lyso_147 1 0.000000e+00 1.812078e-06 ; 0.332288 -1.812078e-06 0.000000e+00 8.349380e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1156 + NE_Lyso_145 CD_Lyso_147 1 0.000000e+00 2.978070e-06 ; 0.346334 -2.978070e-06 0.000000e+00 9.641145e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1157 + NE_Lyso_145 CE_Lyso_147 1 0.000000e+00 3.076158e-06 ; 0.347270 -3.076158e-06 0.000000e+00 1.177584e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1158 + NE_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.186060e-06 ; 0.320757 -1.186060e-06 0.000000e+00 8.561475e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1142 1159 + NE_Lyso_145 O_Lyso_147 1 0.000000e+00 5.658443e-07 ; 0.301572 -5.658443e-07 0.000000e+00 4.647487e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1142 1161 + NE_Lyso_145 CA_Lyso_148 1 0.000000e+00 7.919693e-06 ; 0.375744 -7.919693e-06 0.000000e+00 1.940552e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1163 + NE_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.796495e-06 ; 0.353413 -3.796495e-06 0.000000e+00 1.785260e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1164 + NE_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.960598e-06 ; 0.354661 -3.960598e-06 0.000000e+00 2.390792e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1165 + NE_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.053046e-06 ; 0.355344 -4.053046e-06 0.000000e+00 2.818372e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1142 1166 + NE_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.517421e-06 ; 0.327410 -1.517421e-06 0.000000e+00 1.500025e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1142 1168 + NE_Lyso_145 NH1_Lyso_148 1 0.000000e+00 9.049311e-07 ; 0.313606 -9.049311e-07 0.000000e+00 1.798197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1169 + NE_Lyso_145 NH2_Lyso_148 1 0.000000e+00 9.049311e-07 ; 0.313606 -9.049311e-07 0.000000e+00 1.798197e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1142 1170 NE_Lyso_145 CB_Lyso_149 1 4.064456e-03 4.264042e-05 ; 0.467882 9.685529e-02 9.290657e-03 1.013065e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1142 1175 NE_Lyso_145 CG1_Lyso_149 1 4.143439e-03 1.706363e-05 ; 0.400361 2.515305e-01 2.483368e-01 1.963397e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1176 NE_Lyso_145 CG2_Lyso_149 1 4.143439e-03 1.706363e-05 ; 0.400361 2.515305e-01 2.483368e-01 1.963397e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1142 1177 - CZ_Lyso_145 CG1_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 6.426772e-03 4.056210e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1176 - CZ_Lyso_145 CG2_Lyso_149 1 0.000000e+00 9.452231e-05 ; 0.461985 -9.452231e-05 6.426772e-03 4.056210e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1177 + CZ_Lyso_145 C_Lyso_145 1 0.000000e+00 9.044999e-07 ; 0.313594 -9.044999e-07 0.000000e+00 8.318730e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1146 + CZ_Lyso_145 O_Lyso_145 1 0.000000e+00 9.825396e-07 ; 0.315764 -9.825396e-07 0.000000e+00 4.934680e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1147 + CZ_Lyso_145 N_Lyso_146 1 0.000000e+00 1.758638e-06 ; 0.331460 -1.758638e-06 0.000000e+00 4.271250e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1148 + CZ_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.835949e-06 ; 0.360612 -4.835949e-06 0.000000e+00 7.858510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1149 + CZ_Lyso_145 CB_Lyso_146 1 0.000000e+00 5.267961e-06 ; 0.363193 -5.267961e-06 0.000000e+00 3.050637e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1150 + CZ_Lyso_145 C_Lyso_146 1 0.000000e+00 2.831226e-06 ; 0.344877 -2.831226e-06 0.000000e+00 2.588358e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1151 + CZ_Lyso_145 O_Lyso_146 1 0.000000e+00 7.156894e-07 ; 0.307534 -7.156894e-07 0.000000e+00 9.716072e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1152 + CZ_Lyso_145 CA_Lyso_147 1 0.000000e+00 4.870094e-06 ; 0.360823 -4.870094e-06 0.000000e+00 7.249510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1154 + CZ_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.366018e-06 ; 0.349886 -3.366018e-06 0.000000e+00 9.037652e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1155 + CZ_Lyso_145 CG_Lyso_147 1 0.000000e+00 3.583472e-06 ; 0.351716 -3.583472e-06 0.000000e+00 9.967892e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1156 + CZ_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.636677e-06 ; 0.359350 -4.636677e-06 0.000000e+00 1.361350e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1157 + CZ_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.674497e-06 ; 0.359593 -4.674497e-06 0.000000e+00 1.716357e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1158 + CZ_Lyso_145 NZ_Lyso_147 1 0.000000e+00 2.736613e-06 ; 0.343902 -2.736613e-06 0.000000e+00 1.306010e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1143 1159 + CZ_Lyso_145 O_Lyso_147 1 0.000000e+00 9.565492e-07 ; 0.315059 -9.565492e-07 0.000000e+00 4.017502e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1143 1161 + CZ_Lyso_145 CA_Lyso_148 1 0.000000e+00 1.472192e-05 ; 0.395667 -1.472192e-05 0.000000e+00 3.328112e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1163 + CZ_Lyso_145 CB_Lyso_148 1 0.000000e+00 6.898826e-06 ; 0.371448 -6.898826e-06 0.000000e+00 2.582402e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1164 + CZ_Lyso_145 CG_Lyso_148 1 0.000000e+00 7.406073e-06 ; 0.373651 -7.406073e-06 0.000000e+00 4.360852e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1165 + CZ_Lyso_145 CD_Lyso_148 1 0.000000e+00 2.411533e-06 ; 0.340297 -2.411533e-06 0.000000e+00 5.675655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1143 1166 + CZ_Lyso_145 NE_Lyso_148 1 0.000000e+00 1.523155e-06 ; 0.327513 -1.523155e-06 0.000000e+00 1.537807e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1167 + CZ_Lyso_145 CZ_Lyso_148 1 0.000000e+00 2.888048e-06 ; 0.345449 -2.888048e-06 0.000000e+00 2.986450e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1143 1168 + CZ_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.712483e-06 ; 0.330726 -1.712483e-06 0.000000e+00 3.496210e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1169 + CZ_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.712483e-06 ; 0.330726 -1.712483e-06 0.000000e+00 3.496210e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1143 1170 + CZ_Lyso_145 CB_Lyso_149 1 0.000000e+00 1.443927e-05 ; 0.395029 -1.443927e-05 0.000000e+00 2.888455e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1143 1175 + CZ_Lyso_145 CG1_Lyso_149 1 0.000000e+00 5.351297e-06 ; 0.363668 -5.351297e-06 0.000000e+00 3.423675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1176 + CZ_Lyso_145 CG2_Lyso_149 1 0.000000e+00 5.351297e-06 ; 0.363668 -5.351297e-06 0.000000e+00 3.423675e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1177 + CZ_Lyso_145 CD_Lyso_150 1 0.000000e+00 4.732929e-06 ; 0.359965 -4.732929e-06 0.000000e+00 1.454540e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1143 1185 +NH1_Lyso_145 C_Lyso_145 1 0.000000e+00 6.045163e-07 ; 0.303238 -6.045163e-07 0.000000e+00 6.325565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1146 +NH1_Lyso_145 N_Lyso_146 1 0.000000e+00 6.868775e-07 ; 0.306483 -6.868775e-07 0.000000e+00 5.773615e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1148 +NH1_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.384139e-06 ; 0.357676 -4.384139e-06 0.000000e+00 8.737590e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1149 +NH1_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.897575e-06 ; 0.345544 -2.897575e-06 0.000000e+00 2.083667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1150 +NH1_Lyso_145 C_Lyso_146 1 0.000000e+00 1.526018e-06 ; 0.327564 -1.526018e-06 0.000000e+00 1.557027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1151 +NH1_Lyso_145 O_Lyso_146 1 0.000000e+00 3.644673e-07 ; 0.290718 -3.644673e-07 0.000000e+00 5.632980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1144 1152 +NH1_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.946207e-06 ; 0.354553 -3.946207e-06 0.000000e+00 6.248922e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1154 +NH1_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.171051e-06 ; 0.348150 -3.171051e-06 0.000000e+00 5.953067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1155 +NH1_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.070256e-06 ; 0.335997 -2.070256e-06 0.000000e+00 6.701845e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1156 +NH1_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.752022e-06 ; 0.360086 -4.752022e-06 0.000000e+00 1.556169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1157 +NH1_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.855738e-06 ; 0.360735 -4.855738e-06 0.000000e+00 1.180518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1158 +NH1_Lyso_145 NZ_Lyso_147 1 0.000000e+00 3.276496e-06 ; 0.349101 -3.276496e-06 0.000000e+00 1.606126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1144 1159 +NH1_Lyso_145 O_Lyso_147 1 0.000000e+00 5.164636e-07 ; 0.299286 -5.164636e-07 0.000000e+00 2.370667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1144 1161 +NH1_Lyso_145 CA_Lyso_148 1 0.000000e+00 8.311140e-06 ; 0.377258 -8.311140e-06 0.000000e+00 2.721175e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1163 +NH1_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.896263e-06 ; 0.354177 -3.896263e-06 0.000000e+00 2.132137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1164 +NH1_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.061837e-06 ; 0.347135 -3.061837e-06 0.000000e+00 6.255617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1165 +NH1_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.031339e-06 ; 0.355185 -4.031339e-06 0.000000e+00 7.883945e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1144 1166 +NH1_Lyso_145 NE_Lyso_148 1 0.000000e+00 8.897645e-07 ; 0.313165 -8.897645e-07 0.000000e+00 1.605475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1167 +NH1_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.200916e-06 ; 0.321089 -1.200916e-06 0.000000e+00 5.969915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1144 1168 +NH1_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1169 +NH1_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1144 1170 +NH1_Lyso_145 CB_Lyso_149 1 0.000000e+00 8.548507e-06 ; 0.378144 -8.548507e-06 0.000000e+00 3.340355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1144 1175 +NH1_Lyso_145 CG1_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1176 +NH1_Lyso_145 CG2_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1177 +NH1_Lyso_145 CD_Lyso_150 1 0.000000e+00 2.854704e-06 ; 0.345115 -2.854704e-06 0.000000e+00 1.881130e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1144 1185 +NH2_Lyso_145 C_Lyso_145 1 0.000000e+00 6.045163e-07 ; 0.303238 -6.045163e-07 0.000000e+00 6.325565e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1146 +NH2_Lyso_145 N_Lyso_146 1 0.000000e+00 6.868775e-07 ; 0.306483 -6.868775e-07 0.000000e+00 5.773615e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1148 +NH2_Lyso_145 CA_Lyso_146 1 0.000000e+00 4.384139e-06 ; 0.357676 -4.384139e-06 0.000000e+00 8.737590e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1149 +NH2_Lyso_145 CB_Lyso_146 1 0.000000e+00 2.897575e-06 ; 0.345544 -2.897575e-06 0.000000e+00 2.083667e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1150 +NH2_Lyso_145 C_Lyso_146 1 0.000000e+00 1.526018e-06 ; 0.327564 -1.526018e-06 0.000000e+00 1.557027e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1151 +NH2_Lyso_145 O_Lyso_146 1 0.000000e+00 3.644673e-07 ; 0.290718 -3.644673e-07 0.000000e+00 5.632980e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1145 1152 +NH2_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.946207e-06 ; 0.354553 -3.946207e-06 0.000000e+00 6.248922e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1154 +NH2_Lyso_145 CB_Lyso_147 1 0.000000e+00 3.171051e-06 ; 0.348150 -3.171051e-06 0.000000e+00 5.953067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1155 +NH2_Lyso_145 CG_Lyso_147 1 0.000000e+00 2.070256e-06 ; 0.335997 -2.070256e-06 0.000000e+00 6.701845e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1156 +NH2_Lyso_145 CD_Lyso_147 1 0.000000e+00 4.752022e-06 ; 0.360086 -4.752022e-06 0.000000e+00 1.556169e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1157 +NH2_Lyso_145 CE_Lyso_147 1 0.000000e+00 4.855738e-06 ; 0.360735 -4.855738e-06 0.000000e+00 1.180518e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1158 +NH2_Lyso_145 NZ_Lyso_147 1 0.000000e+00 3.276496e-06 ; 0.349101 -3.276496e-06 0.000000e+00 1.606126e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1145 1159 +NH2_Lyso_145 O_Lyso_147 1 0.000000e+00 5.164636e-07 ; 0.299286 -5.164636e-07 0.000000e+00 2.370667e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1145 1161 +NH2_Lyso_145 CA_Lyso_148 1 0.000000e+00 8.311140e-06 ; 0.377258 -8.311140e-06 0.000000e+00 2.721175e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1163 +NH2_Lyso_145 CB_Lyso_148 1 0.000000e+00 3.896263e-06 ; 0.354177 -3.896263e-06 0.000000e+00 2.132137e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1164 +NH2_Lyso_145 CG_Lyso_148 1 0.000000e+00 3.061837e-06 ; 0.347135 -3.061837e-06 0.000000e+00 6.255617e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1165 +NH2_Lyso_145 CD_Lyso_148 1 0.000000e+00 4.031339e-06 ; 0.355185 -4.031339e-06 0.000000e+00 7.883945e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1145 1166 +NH2_Lyso_145 NE_Lyso_148 1 0.000000e+00 8.897645e-07 ; 0.313165 -8.897645e-07 0.000000e+00 1.605475e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1167 +NH2_Lyso_145 CZ_Lyso_148 1 0.000000e+00 1.200916e-06 ; 0.321089 -1.200916e-06 0.000000e+00 5.969915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1145 1168 +NH2_Lyso_145 NH1_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1169 +NH2_Lyso_145 NH2_Lyso_148 1 0.000000e+00 1.000495e-06 ; 0.316241 -1.000495e-06 0.000000e+00 3.673285e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1145 1170 +NH2_Lyso_145 CB_Lyso_149 1 0.000000e+00 8.548507e-06 ; 0.378144 -8.548507e-06 0.000000e+00 3.340355e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1145 1175 +NH2_Lyso_145 CG1_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1176 +NH2_Lyso_145 CG2_Lyso_149 1 0.000000e+00 3.110076e-06 ; 0.347588 -3.110076e-06 0.000000e+00 3.459050e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1177 +NH2_Lyso_145 CD_Lyso_150 1 0.000000e+00 2.854704e-06 ; 0.345115 -2.854704e-06 0.000000e+00 1.881130e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1145 1185 C_Lyso_145 O_Lyso_146 1 0.000000e+00 4.124106e-06 ; 0.355859 -4.124106e-06 1.000000e+00 8.853019e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1146 1152 C_Lyso_145 N_Lyso_147 1 0.000000e+00 1.170339e-06 ; 0.320400 -1.170339e-06 1.000000e+00 9.088920e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1146 1153 C_Lyso_145 CA_Lyso_147 1 0.000000e+00 4.062306e-06 ; 0.355411 -4.062306e-06 1.000000e+00 7.110776e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1154 C_Lyso_145 CB_Lyso_147 1 0.000000e+00 1.254809e-05 ; 0.390434 -1.254809e-05 5.916703e-01 1.626042e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1155 - C_Lyso_145 CG_Lyso_147 1 0.000000e+00 6.617589e-06 ; 0.370162 -6.617589e-06 4.151650e-04 1.360454e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1156 + C_Lyso_145 CG_Lyso_147 1 0.000000e+00 5.412914e-06 ; 0.364015 -5.412914e-06 4.151650e-04 1.360454e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1156 + C_Lyso_145 CD_Lyso_147 1 0.000000e+00 3.410373e-06 ; 0.350268 -3.410373e-06 0.000000e+00 2.274233e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1157 + C_Lyso_145 CE_Lyso_147 1 0.000000e+00 3.005262e-06 ; 0.346596 -3.005262e-06 0.000000e+00 1.566578e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1158 + C_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.379171e-06 ; 0.324814 -1.379171e-06 0.000000e+00 1.285639e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1146 1159 C_Lyso_145 C_Lyso_147 1 3.248258e-03 1.439715e-05 ; 0.405295 1.832165e-01 9.927834e-01 2.922266e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1146 1160 + C_Lyso_145 O_Lyso_147 1 0.000000e+00 4.676477e-07 ; 0.296820 -4.676477e-07 0.000000e+00 2.366888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1146 1161 C_Lyso_145 N_Lyso_148 1 2.036994e-03 3.388444e-06 ; 0.344219 3.061393e-01 1.000000e+00 2.764410e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1146 1162 C_Lyso_145 CA_Lyso_148 1 5.436980e-03 2.558927e-05 ; 0.409371 2.888003e-01 9.999920e-01 3.859230e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1163 C_Lyso_145 CB_Lyso_148 1 4.602668e-03 1.730594e-05 ; 0.394334 3.060300e-01 9.961596e-01 2.759590e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1146 1164 @@ -56784,7 +65371,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- C_Lyso_145 CB_Lyso_149 1 5.847637e-03 2.514328e-05 ; 0.403249 3.400000e-01 1.000000e+00 6.930625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1146 1175 C_Lyso_145 CG1_Lyso_149 1 4.557930e-03 1.529053e-05 ; 0.386909 3.396664e-01 9.936020e-01 1.214947e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1146 1176 C_Lyso_145 CG2_Lyso_149 1 4.557930e-03 1.529053e-05 ; 0.386909 3.396664e-01 9.936020e-01 1.214947e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1146 1177 - C_Lyso_145 OH_Lyso_161 1 0.000000e+00 1.146365e-06 ; 0.319848 -1.146365e-06 1.404980e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1146 1272 O_Lyso_145 O_Lyso_145 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1147 O_Lyso_145 CB_Lyso_146 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 9.999870e-01 9.992552e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1150 O_Lyso_145 C_Lyso_146 1 0.000000e+00 3.561712e-07 ; 0.290160 -3.561712e-07 9.999873e-01 9.847323e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1151 @@ -56792,6 +65378,10 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 N_Lyso_147 1 0.000000e+00 1.674978e-06 ; 0.330117 -1.674978e-06 9.999677e-01 5.696878e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1153 O_Lyso_145 CA_Lyso_147 1 0.000000e+00 3.562853e-06 ; 0.351547 -3.562853e-06 9.998536e-01 4.319638e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1147 1154 O_Lyso_145 CB_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.667885e-03 1.674804e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1155 + O_Lyso_145 CG_Lyso_147 1 0.000000e+00 4.562462e-06 ; 0.358867 -4.562462e-06 0.000000e+00 1.626630e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1156 + O_Lyso_145 CD_Lyso_147 1 0.000000e+00 2.783512e-06 ; 0.344389 -2.783512e-06 0.000000e+00 5.350903e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1157 + O_Lyso_145 CE_Lyso_147 1 0.000000e+00 1.946694e-06 ; 0.334278 -1.946694e-06 0.000000e+00 3.922528e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1158 + O_Lyso_145 NZ_Lyso_147 1 0.000000e+00 1.963548e-06 ; 0.334518 -1.963548e-06 0.000000e+00 2.738618e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1147 1159 O_Lyso_145 C_Lyso_147 1 1.485477e-03 2.781651e-06 ; 0.351080 1.983213e-01 9.851992e-01 2.168497e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1160 O_Lyso_145 O_Lyso_147 1 2.691221e-03 1.607604e-05 ; 0.425963 1.126315e-01 6.379541e-01 7.303506e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1147 1161 O_Lyso_145 N_Lyso_148 1 5.229644e-04 2.471657e-07 ; 0.279095 2.766279e-01 1.000000e+00 4.877847e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1162 @@ -56800,8 +65390,8 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 CG_Lyso_148 1 7.823341e-04 6.554754e-07 ; 0.307039 2.334362e-01 6.649199e-01 7.446455e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1165 O_Lyso_145 CD_Lyso_148 1 3.328486e-03 1.506265e-05 ; 0.406702 1.838790e-01 1.657605e-01 4.817367e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1147 1166 O_Lyso_145 NE_Lyso_148 1 8.185521e-04 2.381904e-06 ; 0.377844 7.032478e-02 6.751977e-03 1.744732e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1167 - O_Lyso_145 NH1_Lyso_148 1 0.000000e+00 7.594619e-07 ; 0.309060 -7.594619e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1169 - O_Lyso_145 NH2_Lyso_148 1 0.000000e+00 7.594619e-07 ; 0.309060 -7.594619e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1170 + O_Lyso_145 NH1_Lyso_148 1 0.000000e+00 4.868236e-07 ; 0.297816 -4.868236e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1169 + O_Lyso_145 NH2_Lyso_148 1 0.000000e+00 4.868236e-07 ; 0.297816 -4.868236e-07 3.503750e-05 1.582682e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1170 O_Lyso_145 C_Lyso_148 1 1.857371e-03 2.536659e-06 ; 0.333089 3.399971e-01 9.999448e-01 9.264425e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1147 1171 O_Lyso_145 O_Lyso_148 1 6.517484e-03 4.415483e-05 ; 0.434994 2.405037e-01 5.473132e-01 5.349992e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1147 1172 O_Lyso_145 N_Lyso_149 1 3.791722e-04 1.057147e-07 ; 0.255593 3.399991e-01 9.999822e-01 1.688525e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1173 @@ -56810,7 +65400,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 CG1_Lyso_149 1 8.733721e-04 5.695052e-07 ; 0.294476 3.348428e-01 9.985162e-01 1.588852e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1176 O_Lyso_145 CG2_Lyso_149 1 8.733721e-04 5.695052e-07 ; 0.294476 3.348428e-01 9.985162e-01 1.588852e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1147 1177 O_Lyso_145 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1179 - O_Lyso_145 N_Lyso_150 1 0.000000e+00 7.724361e-07 ; 0.309496 -7.724361e-07 2.672750e-05 1.309500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1147 1180 O_Lyso_145 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1187 O_Lyso_145 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1194 O_Lyso_145 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1147 1201 @@ -56830,13 +65419,16 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_145 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1147 1284 N_Lyso_146 CA_Lyso_147 1 0.000000e+00 4.349817e-06 ; 0.357442 -4.349817e-06 1.000000e+00 9.998822e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1154 N_Lyso_146 CB_Lyso_147 1 0.000000e+00 6.056663e-06 ; 0.367440 -6.056663e-06 5.051415e-01 1.995988e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1155 - N_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.824359e-06 ; 0.360540 -4.824359e-06 4.398750e-05 1.073953e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1156 + N_Lyso_146 CG_Lyso_147 1 0.000000e+00 2.863908e-06 ; 0.345207 -2.863908e-06 4.398750e-05 1.073953e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1156 + N_Lyso_146 CD_Lyso_147 1 0.000000e+00 1.144246e-06 ; 0.319799 -1.144246e-06 0.000000e+00 5.633895e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1157 + N_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.874760e-06 ; 0.354014 -3.874760e-06 0.000000e+00 2.052082e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1158 + N_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.657509e-06 ; 0.329828 -1.657509e-06 0.000000e+00 2.763618e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1148 1159 N_Lyso_146 C_Lyso_147 1 2.410130e-03 1.219438e-05 ; 0.414337 1.190862e-01 3.379322e-01 3.416881e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1148 1160 + N_Lyso_146 O_Lyso_147 1 0.000000e+00 2.012796e-07 ; 0.276684 -2.012796e-07 0.000000e+00 1.353341e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1148 1161 N_Lyso_146 N_Lyso_148 1 4.010318e-03 1.381980e-05 ; 0.388646 2.909350e-01 5.720402e-01 2.118805e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1148 1162 N_Lyso_146 CA_Lyso_148 1 1.299251e-02 1.440180e-04 ; 0.472194 2.930283e-01 4.050036e-01 1.032952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1163 N_Lyso_146 CB_Lyso_148 1 2.590468e-03 2.069990e-05 ; 0.447128 8.104535e-02 6.853670e-03 4.094950e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1164 N_Lyso_146 CG_Lyso_148 1 4.564860e-03 3.636494e-05 ; 0.446899 1.432558e-01 2.268892e-02 1.348837e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1148 1165 - N_Lyso_146 N_Lyso_149 1 0.000000e+00 8.781222e-07 ; 0.312821 -8.781222e-07 1.410745e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1148 1173 N_Lyso_146 CA_Lyso_149 1 9.765776e-03 1.154015e-04 ; 0.477255 2.066056e-01 7.677617e-02 1.125275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1174 N_Lyso_146 CB_Lyso_149 1 1.064612e-02 8.387993e-05 ; 0.446078 3.378038e-01 9.586198e-01 6.870325e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1148 1175 N_Lyso_146 CG1_Lyso_149 1 6.377339e-03 4.059307e-05 ; 0.430496 2.504765e-01 1.785891e-01 1.044612e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1148 1176 @@ -56844,20 +65436,28 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_146 CB_Lyso_147 1 0.000000e+00 5.347415e-05 ; 0.440567 -5.347415e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1155 CA_Lyso_146 CG_Lyso_147 1 0.000000e+00 8.297897e-05 ; 0.456998 -8.297897e-05 7.176541e-01 8.627225e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1156 CA_Lyso_146 CD_Lyso_147 1 0.000000e+00 3.496421e-04 ; 0.515191 -3.496421e-04 1.047488e-02 3.002609e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1157 - CA_Lyso_146 CE_Lyso_147 1 0.000000e+00 3.140851e-05 ; 0.421458 -3.140851e-05 2.205125e-04 7.952728e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1158 + CA_Lyso_146 CE_Lyso_147 1 0.000000e+00 2.228110e-05 ; 0.409570 -2.228110e-05 2.205125e-04 7.952728e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1158 + CA_Lyso_146 NZ_Lyso_147 1 0.000000e+00 8.525440e-06 ; 0.378059 -8.525440e-06 0.000000e+00 3.469821e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1149 1159 CA_Lyso_146 C_Lyso_147 1 0.000000e+00 9.191804e-06 ; 0.380438 -9.191804e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1160 CA_Lyso_146 O_Lyso_147 1 0.000000e+00 4.130124e-05 ; 0.431185 -4.130124e-05 1.512263e-01 6.620287e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1161 CA_Lyso_146 N_Lyso_148 1 0.000000e+00 5.165357e-06 ; 0.362598 -5.165357e-06 9.999911e-01 4.737992e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1162 CA_Lyso_146 CA_Lyso_148 1 0.000000e+00 3.110280e-05 ; 0.421114 -3.110280e-05 9.999952e-01 4.507009e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1163 CA_Lyso_146 CB_Lyso_148 1 6.601776e-03 1.443871e-04 ; 0.528824 7.546286e-02 5.172522e-01 1.210769e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1164 CA_Lyso_146 CG_Lyso_148 1 0.000000e+00 9.509602e-05 ; 0.462218 -9.509602e-05 1.467248e-01 1.379870e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1165 + CA_Lyso_146 CD_Lyso_148 1 0.000000e+00 2.032068e-05 ; 0.406439 -2.032068e-05 0.000000e+00 4.812861e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1149 1166 + CA_Lyso_146 NE_Lyso_148 1 0.000000e+00 3.393437e-06 ; 0.350122 -3.393437e-06 0.000000e+00 1.125824e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1167 + CA_Lyso_146 CZ_Lyso_148 1 0.000000e+00 6.074789e-06 ; 0.367531 -6.074789e-06 0.000000e+00 1.357455e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1168 + CA_Lyso_146 NH1_Lyso_148 1 0.000000e+00 4.045257e-06 ; 0.355287 -4.045257e-06 0.000000e+00 1.056373e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1169 + CA_Lyso_146 NH2_Lyso_148 1 0.000000e+00 4.045257e-06 ; 0.355287 -4.045257e-06 0.000000e+00 1.056373e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1170 CA_Lyso_146 C_Lyso_148 1 8.374207e-03 1.180152e-04 ; 0.491472 1.485558e-01 6.419587e-01 3.681551e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1171 + CA_Lyso_146 O_Lyso_148 1 0.000000e+00 3.018446e-06 ; 0.346722 -3.018446e-06 0.000000e+00 4.543766e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1172 CA_Lyso_146 N_Lyso_149 1 5.924096e-03 3.112876e-05 ; 0.416956 2.818528e-01 1.000000e+00 4.411275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1173 CA_Lyso_146 CA_Lyso_149 1 8.132110e-03 8.024750e-05 ; 0.463132 2.060226e-01 9.999889e-01 1.897884e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1174 CA_Lyso_146 CB_Lyso_149 1 3.841733e-03 1.868996e-05 ; 0.411636 1.974176e-01 9.999908e-01 2.239662e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1175 CA_Lyso_146 CG1_Lyso_149 1 6.939052e-03 5.929665e-05 ; 0.452156 2.030066e-01 9.942367e-01 1.999722e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1149 1176 CA_Lyso_146 CG2_Lyso_149 1 6.939052e-03 5.929665e-05 ; 0.452156 2.030066e-01 9.942367e-01 1.999722e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1149 1177 CA_Lyso_146 C_Lyso_149 1 1.735063e-02 2.551182e-04 ; 0.494961 2.950048e-01 4.207036e-01 1.439095e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1149 1178 + CA_Lyso_146 O_Lyso_149 1 0.000000e+00 4.583024e-06 ; 0.359001 -4.583024e-06 0.000000e+00 2.834437e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1149 1179 CA_Lyso_146 N_Lyso_150 1 1.140700e-02 9.597581e-05 ; 0.450988 3.389386e-01 9.797836e-01 7.690000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1149 1180 CA_Lyso_146 CA_Lyso_150 1 3.251872e-02 7.780392e-04 ; 0.536799 3.397860e-01 9.958902e-01 7.853925e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1181 CA_Lyso_146 CB_Lyso_150 1 2.097848e-02 3.236024e-04 ; 0.498930 3.399979e-01 9.999597e-01 1.184985e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1149 1182 @@ -56867,24 +65467,52 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_146 CA_Lyso_147 1 0.000000e+00 2.334834e-05 ; 0.411170 -2.334834e-05 1.000000e+00 9.999966e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1154 CB_Lyso_146 CB_Lyso_147 1 0.000000e+00 1.499284e-05 ; 0.396269 -1.499284e-05 9.075236e-01 4.603660e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1155 CB_Lyso_146 CG_Lyso_147 1 0.000000e+00 3.293124e-05 ; 0.423124 -3.293124e-05 5.592575e-01 1.475664e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1156 - CB_Lyso_146 CD_Lyso_147 1 0.000000e+00 7.152508e-06 ; 0.372567 -7.152508e-06 1.436112e-03 2.313845e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1157 - CB_Lyso_146 CE_Lyso_147 1 0.000000e+00 8.052461e-06 ; 0.376265 -8.052461e-06 3.637750e-04 1.177745e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1158 + CB_Lyso_146 CD_Lyso_147 1 0.000000e+00 7.146665e-06 ; 0.372542 -7.146665e-06 1.436112e-03 2.313845e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1157 + CB_Lyso_146 CE_Lyso_147 1 0.000000e+00 5.628805e-06 ; 0.365203 -5.628805e-06 3.637750e-04 1.177745e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1158 + CB_Lyso_146 NZ_Lyso_147 1 0.000000e+00 3.783997e-06 ; 0.353315 -3.783997e-06 0.000000e+00 9.464290e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1150 1159 CB_Lyso_146 C_Lyso_147 1 0.000000e+00 3.930524e-06 ; 0.354436 -3.930524e-06 4.413362e-03 5.407950e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1160 - CB_Lyso_146 CA_Lyso_149 1 0.000000e+00 2.349877e-05 ; 0.411390 -2.349877e-05 1.692050e-04 2.561752e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1174 + CB_Lyso_146 O_Lyso_147 1 0.000000e+00 1.513238e-06 ; 0.327335 -1.513238e-06 0.000000e+00 2.175279e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1161 + CB_Lyso_146 N_Lyso_148 1 0.000000e+00 2.489996e-06 ; 0.341206 -2.489996e-06 0.000000e+00 1.295349e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1162 + CB_Lyso_146 CA_Lyso_148 1 0.000000e+00 2.037381e-05 ; 0.406527 -2.037381e-05 0.000000e+00 1.476909e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1163 + CB_Lyso_146 CB_Lyso_148 1 0.000000e+00 9.497403e-06 ; 0.381476 -9.497403e-06 0.000000e+00 6.981404e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1164 + CB_Lyso_146 CG_Lyso_148 1 0.000000e+00 1.313886e-05 ; 0.391934 -1.313886e-05 0.000000e+00 8.415313e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1165 + CB_Lyso_146 CD_Lyso_148 1 0.000000e+00 1.033970e-05 ; 0.384187 -1.033970e-05 0.000000e+00 4.811980e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1166 + CB_Lyso_146 NE_Lyso_148 1 0.000000e+00 2.855354e-06 ; 0.345121 -2.855354e-06 0.000000e+00 2.078104e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1167 + CB_Lyso_146 CZ_Lyso_148 1 0.000000e+00 3.794054e-06 ; 0.353394 -3.794054e-06 0.000000e+00 2.320488e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1168 + CB_Lyso_146 NH1_Lyso_148 1 0.000000e+00 4.391482e-06 ; 0.357726 -4.391482e-06 0.000000e+00 2.057198e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1169 + CB_Lyso_146 NH2_Lyso_148 1 0.000000e+00 4.391482e-06 ; 0.357726 -4.391482e-06 0.000000e+00 2.057198e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1170 + CB_Lyso_146 C_Lyso_148 1 0.000000e+00 3.135527e-06 ; 0.347824 -3.135527e-06 0.000000e+00 3.739285e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1171 + CB_Lyso_146 O_Lyso_148 1 0.000000e+00 2.705577e-06 ; 0.343575 -2.705577e-06 0.000000e+00 5.182363e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1172 + CB_Lyso_146 N_Lyso_149 1 0.000000e+00 1.031470e-06 ; 0.317045 -1.031470e-06 0.000000e+00 6.238770e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1150 1173 + CB_Lyso_146 CA_Lyso_149 1 0.000000e+00 1.572738e-05 ; 0.397852 -1.572738e-05 1.692050e-04 2.561752e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1174 CB_Lyso_146 CB_Lyso_149 1 1.110514e-02 2.034884e-04 ; 0.513455 1.515126e-01 4.538961e-01 2.459065e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1175 CB_Lyso_146 CG1_Lyso_149 1 0.000000e+00 1.568053e-05 ; 0.397753 -1.568053e-05 1.500975e-03 1.553730e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1176 CB_Lyso_146 CG2_Lyso_149 1 0.000000e+00 1.568053e-05 ; 0.397753 -1.568053e-05 1.500975e-03 1.553730e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1177 + CB_Lyso_146 C_Lyso_149 1 0.000000e+00 5.037239e-06 ; 0.361840 -5.037239e-06 0.000000e+00 2.216557e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1150 1178 + CB_Lyso_146 O_Lyso_149 1 0.000000e+00 1.716294e-06 ; 0.330788 -1.716294e-06 0.000000e+00 3.628395e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1150 1179 + CB_Lyso_146 CA_Lyso_150 1 0.000000e+00 2.480604e-05 ; 0.413250 -2.480604e-05 0.000000e+00 1.934115e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1181 CB_Lyso_146 CB_Lyso_150 1 1.590238e-02 3.159663e-04 ; 0.520431 2.000890e-01 1.771425e-01 3.768637e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1182 CB_Lyso_146 CG1_Lyso_150 1 1.017857e-02 1.085590e-04 ; 0.469170 2.385877e-01 6.839254e-01 6.936465e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1150 1183 + CB_Lyso_146 CG2_Lyso_150 1 0.000000e+00 9.736102e-06 ; 0.382266 -9.736102e-06 0.000000e+00 3.432805e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1184 CB_Lyso_146 CD_Lyso_150 1 4.508224e-03 2.165564e-05 ; 0.410766 2.346280e-01 6.721589e-01 7.356850e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1185 + CB_Lyso_146 CB_Lyso_151 1 0.000000e+00 2.381299e-05 ; 0.411846 -2.381299e-05 0.000000e+00 1.471012e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1150 1190 + CB_Lyso_146 CG2_Lyso_151 1 0.000000e+00 8.673888e-06 ; 0.378603 -8.673888e-06 0.000000e+00 1.529400e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1150 1192 C_Lyso_146 CG_Lyso_147 1 0.000000e+00 3.506901e-05 ; 0.425347 -3.506901e-05 1.000000e+00 9.996462e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1156 C_Lyso_146 CD_Lyso_147 1 0.000000e+00 8.738491e-05 ; 0.458972 -8.738491e-05 3.606941e-02 4.199467e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1157 + C_Lyso_146 CE_Lyso_147 1 0.000000e+00 4.696163e-06 ; 0.359732 -4.696163e-06 0.000000e+00 8.366937e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1158 + C_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.443262e-06 ; 0.326046 -1.443262e-06 0.000000e+00 1.865939e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1151 1159 C_Lyso_146 O_Lyso_147 1 0.000000e+00 3.841527e-06 ; 0.353760 -3.841527e-06 9.999929e-01 8.913450e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1151 1161 C_Lyso_146 N_Lyso_148 1 0.000000e+00 1.186456e-06 ; 0.320765 -1.186456e-06 1.000000e+00 9.431753e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1162 C_Lyso_146 CA_Lyso_148 1 0.000000e+00 4.895457e-06 ; 0.360980 -4.895457e-06 9.999938e-01 7.529070e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1163 C_Lyso_146 CB_Lyso_148 1 0.000000e+00 1.379902e-05 ; 0.393539 -1.379902e-05 3.269836e-01 1.767765e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1164 C_Lyso_146 CG_Lyso_148 1 0.000000e+00 9.621426e-05 ; 0.462669 -9.621426e-05 1.070060e-02 1.626670e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1165 + C_Lyso_146 CD_Lyso_148 1 0.000000e+00 3.644226e-06 ; 0.352209 -3.644226e-06 0.000000e+00 3.102278e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1151 1166 + C_Lyso_146 NE_Lyso_148 1 0.000000e+00 1.735992e-06 ; 0.331102 -1.735992e-06 0.000000e+00 3.871592e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1167 + C_Lyso_146 CZ_Lyso_148 1 0.000000e+00 2.902390e-06 ; 0.345591 -2.902390e-06 0.000000e+00 3.096262e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1151 1168 + C_Lyso_146 NH1_Lyso_148 1 0.000000e+00 8.880159e-07 ; 0.313113 -8.880159e-07 0.000000e+00 5.632805e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1169 + C_Lyso_146 NH2_Lyso_148 1 0.000000e+00 8.880159e-07 ; 0.313113 -8.880159e-07 0.000000e+00 5.632805e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1170 C_Lyso_146 C_Lyso_148 1 3.227211e-03 1.582141e-05 ; 0.412164 1.645696e-01 9.742010e-01 4.105304e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1151 1171 + C_Lyso_146 O_Lyso_148 1 0.000000e+00 5.306220e-07 ; 0.299961 -5.306220e-07 0.000000e+00 3.344983e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1151 1172 C_Lyso_146 N_Lyso_149 1 2.177447e-03 4.100434e-06 ; 0.351410 2.890717e-01 9.999813e-01 3.839087e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1151 1173 C_Lyso_146 CA_Lyso_149 1 5.233259e-03 2.599666e-05 ; 0.413071 2.633704e-01 1.000000e+00 6.295367e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1174 C_Lyso_146 CB_Lyso_149 1 4.199830e-03 1.783004e-05 ; 0.402396 2.473154e-01 9.999530e-01 8.573770e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1151 1175 @@ -56900,12 +65528,20 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 O_Lyso_146 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1152 O_Lyso_146 CB_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999687e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1155 O_Lyso_146 CG_Lyso_147 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.451262e-01 6.465717e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1156 - O_Lyso_146 CD_Lyso_147 1 0.000000e+00 4.750973e-06 ; 0.360080 -4.750973e-06 2.233250e-05 1.535400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1157 + O_Lyso_146 CD_Lyso_147 1 0.000000e+00 3.467185e-06 ; 0.350750 -3.467185e-06 2.233250e-05 1.535400e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1157 + O_Lyso_146 CE_Lyso_147 1 0.000000e+00 2.266116e-06 ; 0.338538 -2.266116e-06 0.000000e+00 3.864822e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1158 + O_Lyso_146 NZ_Lyso_147 1 0.000000e+00 1.239932e-06 ; 0.321946 -1.239932e-06 0.000000e+00 9.902350e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1152 1159 O_Lyso_146 C_Lyso_147 1 0.000000e+00 3.619577e-07 ; 0.290550 -3.619577e-07 1.000000e+00 9.816620e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1160 O_Lyso_146 O_Lyso_147 1 0.000000e+00 1.890371e-06 ; 0.333461 -1.890371e-06 1.000000e+00 8.638647e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1152 1161 O_Lyso_146 N_Lyso_148 1 0.000000e+00 1.744525e-06 ; 0.331238 -1.744525e-06 9.999905e-01 5.935948e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1162 O_Lyso_146 CA_Lyso_148 1 0.000000e+00 3.949768e-06 ; 0.354580 -3.949768e-06 1.000000e+00 4.387590e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1152 1163 - O_Lyso_146 CB_Lyso_148 1 0.000000e+00 2.115583e-06 ; 0.336604 -2.115583e-06 1.371305e-03 1.661389e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1164 + O_Lyso_146 CB_Lyso_148 1 0.000000e+00 2.100334e-06 ; 0.336401 -2.100334e-06 1.371305e-03 1.661389e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1164 + O_Lyso_146 CG_Lyso_148 1 0.000000e+00 3.515269e-06 ; 0.351153 -3.515269e-06 0.000000e+00 1.700916e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1165 + O_Lyso_146 CD_Lyso_148 1 0.000000e+00 2.490148e-06 ; 0.341208 -2.490148e-06 0.000000e+00 5.440957e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1152 1166 + O_Lyso_146 NE_Lyso_148 1 0.000000e+00 3.844641e-07 ; 0.292015 -3.844641e-07 0.000000e+00 1.348876e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1167 + O_Lyso_146 CZ_Lyso_148 1 0.000000e+00 5.910364e-07 ; 0.302669 -5.910364e-07 0.000000e+00 9.168008e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1168 + O_Lyso_146 NH1_Lyso_148 1 0.000000e+00 5.510693e-07 ; 0.300908 -5.510693e-07 0.000000e+00 3.799672e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1169 + O_Lyso_146 NH2_Lyso_148 1 0.000000e+00 5.510693e-07 ; 0.300908 -5.510693e-07 0.000000e+00 3.799672e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1170 O_Lyso_146 C_Lyso_148 1 1.653365e-03 3.497085e-06 ; 0.358280 1.954211e-01 9.590820e-01 2.232168e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1171 O_Lyso_146 O_Lyso_148 1 2.290986e-03 1.440139e-05 ; 0.429599 9.111305e-02 4.942931e-01 8.561608e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1152 1172 O_Lyso_146 N_Lyso_149 1 6.295945e-04 3.573093e-07 ; 0.287738 2.773432e-01 9.996926e-01 4.809692e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1173 @@ -56923,7 +65559,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 CD_Lyso_150 1 1.132009e-03 9.615517e-07 ; 0.307742 3.331709e-01 8.768590e-01 5.428475e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1152 1185 O_Lyso_146 C_Lyso_150 1 1.291029e-03 5.156665e-06 ; 0.398326 8.080587e-02 6.822160e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1152 1186 O_Lyso_146 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1187 - O_Lyso_146 N_Lyso_151 1 0.000000e+00 6.180222e-07 ; 0.303797 -6.180222e-07 2.193475e-04 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1152 1188 O_Lyso_146 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1194 O_Lyso_146 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1201 O_Lyso_146 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1152 1206 @@ -56941,15 +65576,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_146 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1152 1284 N_Lyso_147 CD_Lyso_147 1 0.000000e+00 2.354486e-05 ; 0.411457 -2.354486e-05 9.711518e-01 9.446419e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1157 N_Lyso_147 CE_Lyso_147 1 0.000000e+00 1.497286e-05 ; 0.396225 -1.497286e-05 1.300151e-01 2.772044e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1158 + N_Lyso_147 NZ_Lyso_147 1 0.000000e+00 1.159279e-06 ; 0.320147 -1.159279e-06 0.000000e+00 3.873789e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1153 1159 N_Lyso_147 CA_Lyso_148 1 0.000000e+00 5.438806e-06 ; 0.364160 -5.438806e-06 1.000000e+00 9.999580e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1163 N_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.033327e-06 ; 0.367322 -6.033327e-06 2.525916e-01 2.383522e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1164 N_Lyso_147 CG_Lyso_148 1 0.000000e+00 2.697979e-06 ; 0.343495 -2.697979e-06 2.340875e-03 1.375038e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1165 + N_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.311257e-06 ; 0.323450 -1.311257e-06 0.000000e+00 7.012772e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1153 1166 N_Lyso_147 C_Lyso_148 1 0.000000e+00 2.191704e-06 ; 0.337597 -2.191704e-06 1.973213e-01 6.150342e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1153 1171 + N_Lyso_147 O_Lyso_148 1 0.000000e+00 3.024532e-07 ; 0.286234 -3.024532e-07 0.000000e+00 2.625660e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1153 1172 N_Lyso_147 N_Lyso_149 1 3.309730e-03 1.178772e-05 ; 0.390786 2.323247e-01 4.450610e-01 5.092002e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1153 1173 N_Lyso_147 CA_Lyso_149 1 1.124855e-02 1.266387e-04 ; 0.473418 2.497852e-01 3.497878e-01 2.859940e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1174 N_Lyso_147 CB_Lyso_149 1 7.814454e-03 8.887869e-05 ; 0.474224 1.717670e-01 1.193998e-01 4.380785e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1175 - N_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.787056e-06 ; 0.344426 -2.787056e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1176 - N_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.787056e-06 ; 0.344426 -2.787056e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1177 + N_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.222371e-06 ; 0.321564 -1.222371e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1176 + N_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.222371e-06 ; 0.321564 -1.222371e-06 3.449750e-05 6.196852e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1153 1177 N_Lyso_147 N_Lyso_150 1 1.414631e-03 5.735282e-06 ; 0.399318 8.723116e-02 7.720010e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1153 1180 N_Lyso_147 CA_Lyso_150 1 1.216133e-02 1.388181e-04 ; 0.474509 2.663519e-01 2.423959e-01 4.009250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1181 N_Lyso_147 CB_Lyso_150 1 8.914870e-03 5.866401e-05 ; 0.432889 3.386868e-01 9.750470e-01 1.149775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1153 1182 @@ -56960,15 +65598,20 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_147 NZ_Lyso_147 1 0.000000e+00 8.367608e-05 ; 0.457316 -8.367608e-05 1.330424e-01 6.196667e-01 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1154 1159 CA_Lyso_147 CB_Lyso_148 1 0.000000e+00 5.991952e-05 ; 0.444765 -5.991952e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1164 CA_Lyso_147 CG_Lyso_148 1 0.000000e+00 8.987523e-05 ; 0.460048 -8.987523e-05 9.546864e-01 8.644429e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1165 - CA_Lyso_147 CD_Lyso_148 1 0.000000e+00 4.684313e-05 ; 0.435733 -4.684313e-05 4.051500e-05 3.000606e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1166 + CA_Lyso_147 CD_Lyso_148 1 0.000000e+00 2.947707e-05 ; 0.419235 -2.947707e-05 4.051500e-05 3.000606e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1154 1166 + CA_Lyso_147 NE_Lyso_148 1 0.000000e+00 3.017290e-06 ; 0.346711 -3.017290e-06 0.000000e+00 1.072016e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1167 + CA_Lyso_147 CZ_Lyso_148 1 0.000000e+00 4.405502e-06 ; 0.357821 -4.405502e-06 0.000000e+00 6.448777e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1168 + CA_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.979613e-06 ; 0.354803 -3.979613e-06 0.000000e+00 9.633580e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1169 + CA_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.979613e-06 ; 0.354803 -3.979613e-06 0.000000e+00 9.633580e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1170 CA_Lyso_147 C_Lyso_148 1 0.000000e+00 9.848214e-06 ; 0.382631 -9.848214e-06 1.000000e+00 9.999999e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1171 CA_Lyso_147 O_Lyso_148 1 0.000000e+00 4.853656e-05 ; 0.437024 -4.853656e-05 1.057526e-01 7.134070e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1154 1172 CA_Lyso_147 N_Lyso_149 1 0.000000e+00 4.245887e-06 ; 0.356723 -4.245887e-06 9.999944e-01 4.285643e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1173 CA_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.657735e-05 ; 0.415632 -2.657735e-05 9.999991e-01 4.014845e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1174 CA_Lyso_147 CB_Lyso_149 1 9.380532e-03 2.419939e-04 ; 0.543579 9.090559e-02 9.734346e-01 1.692822e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1175 - CA_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.213413e-05 ; 0.409344 -2.213413e-05 9.711950e-04 1.322104e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1176 - CA_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.213413e-05 ; 0.409344 -2.213413e-05 9.711950e-04 1.322104e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1177 + CA_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.853612e-05 ; 0.403337 -1.853612e-05 2.663975e-04 8.088911e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1176 + CA_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.853612e-05 ; 0.403337 -1.853612e-05 2.663975e-04 8.088911e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1177 CA_Lyso_147 C_Lyso_149 1 1.062197e-02 1.464079e-04 ; 0.489658 1.926574e-01 6.885222e-01 1.689994e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1154 1178 + CA_Lyso_147 O_Lyso_149 1 0.000000e+00 2.369941e-06 ; 0.339804 -2.369941e-06 0.000000e+00 2.555322e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1154 1179 CA_Lyso_147 N_Lyso_150 1 6.730881e-03 3.331267e-05 ; 0.412816 3.399965e-01 9.999330e-01 8.956950e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1154 1180 CA_Lyso_147 CA_Lyso_150 1 9.764859e-03 8.685283e-05 ; 0.455183 2.744656e-01 9.999806e-01 5.084990e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1181 CA_Lyso_147 CB_Lyso_150 1 4.285320e-03 1.665059e-05 ; 0.396498 2.757255e-01 9.999871e-01 4.963222e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1182 @@ -56981,12 +65624,22 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_147 CB_Lyso_151 1 2.433210e-02 4.354641e-04 ; 0.511441 3.398967e-01 9.980139e-01 2.752000e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1154 1190 CA_Lyso_147 OG1_Lyso_151 1 8.769760e-03 5.800477e-05 ; 0.433257 3.314757e-01 8.487171e-01 7.383500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1154 1191 CA_Lyso_147 CG2_Lyso_151 1 8.375079e-03 1.004523e-04 ; 0.478441 1.745653e-01 4.144449e-02 7.110000e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1192 - CA_Lyso_147 CB_Lyso_160 1 0.000000e+00 2.940991e-05 ; 0.419155 -2.940991e-05 3.017900e-04 0.000000e+00 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1154 1260 CB_Lyso_147 NZ_Lyso_147 1 0.000000e+00 4.763466e-05 ; 0.436342 -4.763466e-05 9.994986e-01 9.989902e-01 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1155 1159 CB_Lyso_147 CA_Lyso_148 1 0.000000e+00 2.623622e-05 ; 0.415185 -2.623622e-05 9.999951e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1163 CB_Lyso_147 CB_Lyso_148 1 0.000000e+00 2.063355e-05 ; 0.406956 -2.063355e-05 9.597015e-01 5.350396e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1164 CB_Lyso_147 CG_Lyso_148 1 3.479645e-03 4.282288e-05 ; 0.480496 7.068609e-02 6.636049e-01 1.702895e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1165 + CB_Lyso_147 CD_Lyso_148 1 0.000000e+00 9.767136e-06 ; 0.382367 -9.767136e-06 0.000000e+00 3.195959e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1166 + CB_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.169253e-06 ; 0.356182 -4.169253e-06 0.000000e+00 3.465920e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1155 1167 + CB_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.042043e-06 ; 0.372084 -7.042043e-06 0.000000e+00 2.994125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1168 CB_Lyso_147 C_Lyso_148 1 0.000000e+00 8.856839e-05 ; 0.459487 -8.856839e-05 3.164585e-02 5.297124e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1171 + CB_Lyso_147 O_Lyso_148 1 0.000000e+00 1.930836e-06 ; 0.334050 -1.930836e-06 0.000000e+00 2.189394e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1155 1172 + CB_Lyso_147 N_Lyso_149 1 0.000000e+00 2.837592e-06 ; 0.344942 -2.837592e-06 0.000000e+00 7.469785e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1155 1173 + CB_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.443020e-05 ; 0.412725 -2.443020e-05 0.000000e+00 1.051894e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1174 + CB_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.530779e-05 ; 0.413940 -2.530779e-05 0.000000e+00 7.777592e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1175 + CB_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.389427e-05 ; 0.393764 -1.389427e-05 0.000000e+00 7.606397e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1155 1176 + CB_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.389427e-05 ; 0.393764 -1.389427e-05 0.000000e+00 7.606397e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1155 1177 + CB_Lyso_147 C_Lyso_149 1 0.000000e+00 3.187628e-06 ; 0.348302 -3.187628e-06 0.000000e+00 1.623705e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1155 1178 + CB_Lyso_147 O_Lyso_149 1 0.000000e+00 3.248629e-06 ; 0.348852 -3.248629e-06 0.000000e+00 2.645688e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1155 1179 CB_Lyso_147 CA_Lyso_150 1 6.877082e-03 1.653974e-04 ; 0.537264 7.148579e-02 2.761219e-02 6.977440e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1181 CB_Lyso_147 CB_Lyso_150 1 1.731922e-02 2.923351e-04 ; 0.506476 2.565166e-01 7.562281e-01 5.431892e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1155 1182 CB_Lyso_147 CG1_Lyso_150 1 0.000000e+00 9.762791e-05 ; 0.463231 -9.762791e-05 8.998205e-03 5.589247e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1155 1183 @@ -57000,78 +65653,128 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_147 CA_Lyso_148 1 0.000000e+00 6.864235e-05 ; 0.449831 -6.864235e-05 7.422185e-01 8.110867e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1163 CG_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.189740e-05 ; 0.456498 -8.189740e-05 6.056429e-02 1.513516e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1164 CG_Lyso_147 CG_Lyso_148 1 0.000000e+00 1.072592e-04 ; 0.466877 -1.072592e-04 4.880584e-02 7.050982e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1165 - CG_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.843310e-05 ; 0.403150 -1.843310e-05 1.001350e-04 2.292225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1166 + CG_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.214074e-05 ; 0.389362 -1.214074e-05 1.001350e-04 2.292225e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1166 + CG_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.249234e-06 ; 0.356746 -4.249234e-06 0.000000e+00 3.996122e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1167 + CG_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.100210e-06 ; 0.372340 -7.100210e-06 0.000000e+00 3.179535e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1168 + CG_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.684289e-06 ; 0.352530 -3.684289e-06 0.000000e+00 1.462087e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1169 + CG_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.684289e-06 ; 0.352530 -3.684289e-06 0.000000e+00 1.462087e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1170 + CG_Lyso_147 C_Lyso_148 1 0.000000e+00 6.250378e-06 ; 0.368405 -6.250378e-06 0.000000e+00 2.366614e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1171 + CG_Lyso_147 O_Lyso_148 1 0.000000e+00 3.117599e-06 ; 0.347658 -3.117599e-06 0.000000e+00 1.592300e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1156 1172 + CG_Lyso_147 N_Lyso_149 1 0.000000e+00 2.502736e-06 ; 0.341351 -2.502736e-06 0.000000e+00 4.003341e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1173 + CG_Lyso_147 CA_Lyso_149 1 0.000000e+00 2.413529e-05 ; 0.412307 -2.413529e-05 0.000000e+00 9.503173e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1174 + CG_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.510955e-05 ; 0.413669 -2.510955e-05 0.000000e+00 6.405418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1175 + CG_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.205506e-05 ; 0.389132 -1.205506e-05 0.000000e+00 4.328502e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1176 + CG_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.205506e-05 ; 0.389132 -1.205506e-05 0.000000e+00 4.328502e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1177 + CG_Lyso_147 C_Lyso_149 1 0.000000e+00 2.772543e-06 ; 0.344276 -2.772543e-06 0.000000e+00 8.427435e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1156 1178 + CG_Lyso_147 O_Lyso_149 1 0.000000e+00 3.624084e-06 ; 0.352046 -3.624084e-06 0.000000e+00 1.541203e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1156 1179 CG_Lyso_147 CA_Lyso_150 1 0.000000e+00 6.362731e-04 ; 0.541548 -6.362731e-04 5.913182e-03 4.739230e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1181 CG_Lyso_147 CB_Lyso_150 1 1.734129e-02 3.232324e-04 ; 0.514919 2.325885e-01 3.830491e-01 4.360327e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1182 CG_Lyso_147 CG1_Lyso_150 1 0.000000e+00 8.118540e-06 ; 0.376522 -8.118540e-06 4.637767e-03 5.810117e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1156 1183 CG_Lyso_147 CG2_Lyso_150 1 5.701219e-03 5.611746e-05 ; 0.462937 1.448030e-01 5.535753e-02 3.412420e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1184 CG_Lyso_147 CD_Lyso_150 1 7.031448e-03 7.529733e-05 ; 0.469486 1.641534e-01 1.406794e-01 5.975920e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1185 - CG_Lyso_147 N_Lyso_151 1 0.000000e+00 4.231210e-06 ; 0.356620 -4.231210e-06 5.364775e-04 7.997500e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1156 1188 CG_Lyso_147 CA_Lyso_151 1 1.457257e-02 3.308630e-04 ; 0.532131 1.604590e-01 3.159229e-02 4.444500e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1189 CG_Lyso_147 CB_Lyso_151 1 1.563579e-02 2.288060e-04 ; 0.494566 2.671236e-01 2.774276e-01 1.624820e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1156 1190 CG_Lyso_147 OG1_Lyso_151 1 3.287330e-03 9.921274e-06 ; 0.380149 2.723072e-01 2.718272e-01 6.443650e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1156 1191 CG_Lyso_147 CG2_Lyso_151 1 0.000000e+00 2.407608e-05 ; 0.412223 -2.407608e-05 1.021242e-02 2.853717e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1192 - CG_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.338869e-05 ; 0.392550 -1.338869e-05 4.985050e-04 0.000000e+00 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1156 1260 CD_Lyso_147 C_Lyso_147 1 0.000000e+00 5.641606e-06 ; 0.365272 -5.641606e-06 9.954880e-01 9.947283e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1160 CD_Lyso_147 O_Lyso_147 1 0.000000e+00 2.034419e-06 ; 0.335508 -2.034419e-06 1.594446e-01 2.825186e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1161 CD_Lyso_147 N_Lyso_148 1 0.000000e+00 2.340863e-05 ; 0.411258 -2.340863e-05 1.397178e-01 3.178884e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1162 CD_Lyso_147 CA_Lyso_148 1 0.000000e+00 9.842162e-05 ; 0.463544 -9.842162e-05 1.198142e-01 2.670619e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1163 CD_Lyso_147 CB_Lyso_148 1 0.000000e+00 7.846969e-06 ; 0.375456 -7.846969e-06 1.571447e-03 2.429989e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1164 CD_Lyso_147 CG_Lyso_148 1 0.000000e+00 6.907384e-06 ; 0.371486 -6.907384e-06 5.404272e-03 2.942822e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1165 - CD_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.236095e-05 ; 0.389946 -1.236095e-05 1.428875e-04 9.043202e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1166 + CD_Lyso_147 CD_Lyso_148 1 0.000000e+00 6.907588e-06 ; 0.371487 -6.907588e-06 1.428875e-04 9.043202e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1166 + CD_Lyso_147 NE_Lyso_148 1 0.000000e+00 3.991719e-06 ; 0.354892 -3.991719e-06 0.000000e+00 2.526950e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1167 + CD_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.009679e-06 ; 0.371942 -7.009679e-06 0.000000e+00 2.895687e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1168 + CD_Lyso_147 NH1_Lyso_148 1 0.000000e+00 3.910594e-06 ; 0.354286 -3.910594e-06 0.000000e+00 2.187217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1169 + CD_Lyso_147 NH2_Lyso_148 1 0.000000e+00 3.910594e-06 ; 0.354286 -3.910594e-06 0.000000e+00 2.187217e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1170 + CD_Lyso_147 C_Lyso_148 1 0.000000e+00 3.716825e-06 ; 0.352788 -3.716825e-06 0.000000e+00 3.670225e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1171 + CD_Lyso_147 O_Lyso_148 1 0.000000e+00 1.663729e-06 ; 0.329931 -1.663729e-06 0.000000e+00 5.221602e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1172 + CD_Lyso_147 N_Lyso_149 1 0.000000e+00 4.340913e-06 ; 0.357381 -4.340913e-06 0.000000e+00 4.704357e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1157 1173 + CD_Lyso_147 CA_Lyso_149 1 0.000000e+00 1.758787e-05 ; 0.401576 -1.758787e-05 0.000000e+00 3.033060e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1174 + CD_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.202438e-05 ; 0.409175 -2.202438e-05 0.000000e+00 3.943418e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1175 + CD_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.089470e-05 ; 0.385864 -1.089470e-05 0.000000e+00 3.136787e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1176 + CD_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.089470e-05 ; 0.385864 -1.089470e-05 0.000000e+00 3.136787e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1177 + CD_Lyso_147 C_Lyso_149 1 0.000000e+00 7.442609e-06 ; 0.373804 -7.442609e-06 0.000000e+00 4.528572e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1178 + CD_Lyso_147 O_Lyso_149 1 0.000000e+00 4.816999e-06 ; 0.360494 -4.816999e-06 0.000000e+00 1.218686e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1157 1179 CD_Lyso_147 CA_Lyso_150 1 0.000000e+00 5.296913e-04 ; 0.533337 -5.296913e-04 1.348746e-02 5.012175e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1181 CD_Lyso_147 CB_Lyso_150 1 4.475661e-03 4.171731e-05 ; 0.458750 1.200433e-01 4.819307e-02 4.783942e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1182 CD_Lyso_147 CG1_Lyso_150 1 0.000000e+00 5.150459e-06 ; 0.362510 -5.150459e-06 5.048695e-03 6.862267e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1157 1183 CD_Lyso_147 CG2_Lyso_150 1 2.515857e-03 1.523695e-05 ; 0.426942 1.038517e-01 2.954572e-02 4.005057e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1184 CD_Lyso_147 CD_Lyso_150 1 0.000000e+00 4.727824e-05 ; 0.436069 -4.727824e-05 1.056754e-02 8.072115e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1185 - CD_Lyso_147 C_Lyso_150 1 0.000000e+00 1.026597e-05 ; 0.383958 -1.026597e-05 2.481750e-05 1.907825e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1157 1186 CD_Lyso_147 CA_Lyso_151 1 1.142505e-02 2.235100e-04 ; 0.519087 1.460022e-01 2.392024e-02 1.440432e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1189 CD_Lyso_147 CB_Lyso_151 1 6.315978e-03 8.049265e-05 ; 0.483303 1.238982e-01 5.592497e-02 5.154565e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1157 1190 CD_Lyso_147 OG1_Lyso_151 1 1.377935e-03 2.724931e-06 ; 0.354286 1.741976e-01 6.476138e-02 2.267522e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1157 1191 CD_Lyso_147 CG2_Lyso_151 1 0.000000e+00 4.635453e-05 ; 0.435352 -4.635453e-05 7.242585e-03 6.354872e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1192 - CD_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.494086e-05 ; 0.396155 -1.494086e-05 2.064550e-04 2.579500e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1157 1260 CE_Lyso_147 C_Lyso_147 1 0.000000e+00 1.545622e-05 ; 0.397276 -1.545622e-05 1.640520e-01 3.446954e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1160 CE_Lyso_147 O_Lyso_147 1 0.000000e+00 9.898381e-06 ; 0.382793 -9.898381e-06 4.436896e-02 5.816969e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1161 CE_Lyso_147 N_Lyso_148 1 0.000000e+00 1.859498e-06 ; 0.333004 -1.859498e-06 4.830710e-03 5.596850e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1162 CE_Lyso_147 CA_Lyso_148 1 0.000000e+00 1.527475e-04 ; 0.480837 -1.527475e-04 1.123453e-02 7.629707e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1163 - CE_Lyso_147 CB_Lyso_148 1 0.000000e+00 7.182097e-06 ; 0.372696 -7.182097e-06 1.027975e-03 1.066669e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1164 + CE_Lyso_147 CB_Lyso_148 1 0.000000e+00 6.385275e-06 ; 0.369061 -6.385275e-06 1.027975e-03 1.066669e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1164 CE_Lyso_147 CG_Lyso_148 1 0.000000e+00 9.254832e-06 ; 0.380654 -9.254832e-06 2.548722e-03 1.767144e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1165 - CE_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.013986e-05 ; 0.383562 -1.013986e-05 6.599350e-04 8.810930e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1166 - CE_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.923926e-05 ; 0.404591 -1.923926e-05 4.293925e-04 5.774907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1181 + CE_Lyso_147 CD_Lyso_148 1 0.000000e+00 8.297170e-06 ; 0.377205 -8.297170e-06 6.599350e-04 8.810930e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1166 + CE_Lyso_147 NE_Lyso_148 1 0.000000e+00 4.201230e-06 ; 0.356408 -4.201230e-06 0.000000e+00 3.668892e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1167 + CE_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.405162e-06 ; 0.373647 -7.405162e-06 0.000000e+00 4.356752e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1168 + CE_Lyso_147 NH1_Lyso_148 1 0.000000e+00 4.155453e-06 ; 0.356083 -4.155453e-06 0.000000e+00 3.381835e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1169 + CE_Lyso_147 NH2_Lyso_148 1 0.000000e+00 4.155453e-06 ; 0.356083 -4.155453e-06 0.000000e+00 3.381835e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1170 + CE_Lyso_147 C_Lyso_148 1 0.000000e+00 3.196846e-06 ; 0.348386 -3.196846e-06 0.000000e+00 2.018129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1171 + CE_Lyso_147 O_Lyso_148 1 0.000000e+00 2.175148e-06 ; 0.337384 -2.175148e-06 0.000000e+00 3.797427e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1172 + CE_Lyso_147 N_Lyso_149 1 0.000000e+00 4.110311e-06 ; 0.355759 -4.110311e-06 0.000000e+00 3.120757e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1173 + CE_Lyso_147 CA_Lyso_149 1 0.000000e+00 1.929222e-05 ; 0.404683 -1.929222e-05 0.000000e+00 3.246714e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1174 + CE_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.419363e-05 ; 0.412390 -2.419363e-05 0.000000e+00 3.714433e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1175 + CE_Lyso_147 CG1_Lyso_149 1 0.000000e+00 1.621345e-05 ; 0.398862 -1.621345e-05 0.000000e+00 3.025477e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1176 + CE_Lyso_147 CG2_Lyso_149 1 0.000000e+00 1.621345e-05 ; 0.398862 -1.621345e-05 0.000000e+00 3.025477e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1177 + CE_Lyso_147 C_Lyso_149 1 0.000000e+00 7.298599e-06 ; 0.373196 -7.298599e-06 0.000000e+00 3.902647e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1158 1178 + CE_Lyso_147 O_Lyso_149 1 0.000000e+00 2.140394e-06 ; 0.336931 -2.140394e-06 0.000000e+00 8.726622e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1158 1179 + CE_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.335237e-05 ; 0.392461 -1.335237e-05 4.293925e-04 5.774907e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1181 CE_Lyso_147 CB_Lyso_150 1 0.000000e+00 6.971577e-05 ; 0.450413 -6.971577e-05 1.718667e-02 6.433017e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1182 + CE_Lyso_147 CG1_Lyso_150 1 0.000000e+00 8.756395e-06 ; 0.378902 -8.756395e-06 0.000000e+00 9.871517e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1158 1183 CE_Lyso_147 CG2_Lyso_150 1 0.000000e+00 1.587701e-04 ; 0.482389 -1.587701e-04 1.382577e-02 5.670815e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1184 - CE_Lyso_147 CD_Lyso_150 1 0.000000e+00 1.149108e-05 ; 0.387582 -1.149108e-05 5.001275e-04 1.191167e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1185 - CE_Lyso_147 N_Lyso_151 1 0.000000e+00 4.345153e-06 ; 0.357410 -4.345153e-06 4.380075e-04 4.262875e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1188 + CE_Lyso_147 CD_Lyso_150 1 0.000000e+00 9.627929e-06 ; 0.381910 -9.627929e-06 5.001275e-04 1.191167e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1185 CE_Lyso_147 CA_Lyso_151 1 8.914761e-03 1.632962e-04 ; 0.513426 1.216700e-01 2.293751e-02 2.206752e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1189 CE_Lyso_147 CB_Lyso_151 1 4.848333e-03 5.119800e-05 ; 0.468393 1.147815e-01 5.960412e-02 6.547122e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1158 1190 CE_Lyso_147 OG1_Lyso_151 1 9.098529e-04 1.198624e-06 ; 0.331094 1.726631e-01 8.066321e-02 2.908942e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1158 1191 CE_Lyso_147 CG2_Lyso_151 1 0.000000e+00 1.313756e-05 ; 0.391931 -1.313756e-05 1.446469e-02 7.353335e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1192 - CE_Lyso_147 NH1_Lyso_154 1 0.000000e+00 4.558870e-06 ; 0.358843 -4.558870e-06 2.994275e-04 1.313200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1214 - CE_Lyso_147 NH2_Lyso_154 1 0.000000e+00 4.558870e-06 ; 0.358843 -4.558870e-06 2.994275e-04 1.313200e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1158 1215 - CE_Lyso_147 CB_Lyso_160 1 0.000000e+00 1.885018e-05 ; 0.403902 -1.885018e-05 2.241750e-05 2.238250e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1158 1260 - NZ_Lyso_147 C_Lyso_147 1 0.000000e+00 1.732588e-06 ; 0.331048 -1.732588e-06 1.301985e-03 3.484847e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1160 - NZ_Lyso_147 O_Lyso_147 1 0.000000e+00 1.727706e-06 ; 0.330970 -1.727706e-06 1.325500e-03 1.761884e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1161 - NZ_Lyso_147 N_Lyso_148 1 0.000000e+00 1.959766e-06 ; 0.334465 -1.959766e-06 1.374250e-05 1.311936e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1162 - NZ_Lyso_147 CA_Lyso_148 1 0.000000e+00 8.610303e-06 ; 0.378371 -8.610303e-06 1.205277e-03 2.777840e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1163 - NZ_Lyso_147 CB_Lyso_148 1 0.000000e+00 8.316728e-06 ; 0.377279 -8.316728e-06 1.631500e-05 7.323995e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1164 - NZ_Lyso_147 CG_Lyso_148 1 0.000000e+00 6.718284e-06 ; 0.370628 -6.718284e-06 5.000850e-04 9.860975e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1165 - NZ_Lyso_147 CD_Lyso_148 1 0.000000e+00 5.098076e-06 ; 0.362202 -5.098076e-06 4.997625e-04 6.530522e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1166 + NZ_Lyso_147 C_Lyso_147 1 0.000000e+00 1.692345e-06 ; 0.330401 -1.692345e-06 1.301985e-03 3.484847e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1160 + NZ_Lyso_147 O_Lyso_147 1 0.000000e+00 1.717161e-06 ; 0.330802 -1.717161e-06 1.325500e-03 1.761884e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1161 + NZ_Lyso_147 N_Lyso_148 1 0.000000e+00 8.877851e-07 ; 0.313107 -8.877851e-07 1.374250e-05 1.311936e-02 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1162 + NZ_Lyso_147 CA_Lyso_148 1 0.000000e+00 8.254275e-06 ; 0.377042 -8.254275e-06 1.205277e-03 2.777840e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1163 + NZ_Lyso_147 CB_Lyso_148 1 0.000000e+00 3.980642e-06 ; 0.354810 -3.980642e-06 1.631500e-05 7.323995e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1164 + NZ_Lyso_147 CG_Lyso_148 1 0.000000e+00 5.694256e-06 ; 0.365555 -5.694256e-06 5.000850e-04 9.860975e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1165 + NZ_Lyso_147 CD_Lyso_148 1 0.000000e+00 4.073423e-06 ; 0.355492 -4.073423e-06 4.997625e-04 6.530522e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1166 + NZ_Lyso_147 NE_Lyso_148 1 0.000000e+00 1.661332e-06 ; 0.329892 -1.661332e-06 0.000000e+00 2.809860e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1167 + NZ_Lyso_147 CZ_Lyso_148 1 0.000000e+00 2.941024e-06 ; 0.345972 -2.941024e-06 0.000000e+00 3.424345e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1168 + NZ_Lyso_147 NH1_Lyso_148 1 0.000000e+00 1.599742e-06 ; 0.328855 -1.599742e-06 0.000000e+00 2.150775e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1169 + NZ_Lyso_147 NH2_Lyso_148 1 0.000000e+00 1.599742e-06 ; 0.328855 -1.599742e-06 0.000000e+00 2.150775e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1170 + NZ_Lyso_147 C_Lyso_148 1 0.000000e+00 1.418988e-06 ; 0.325585 -1.418988e-06 0.000000e+00 1.518772e-02 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1171 + NZ_Lyso_147 O_Lyso_148 1 0.000000e+00 1.714891e-06 ; 0.330765 -1.714891e-06 0.000000e+00 2.398050e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1172 + NZ_Lyso_147 N_Lyso_149 1 0.000000e+00 1.674461e-06 ; 0.330108 -1.674461e-06 0.000000e+00 2.974617e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1173 + NZ_Lyso_147 CA_Lyso_149 1 0.000000e+00 9.679779e-06 ; 0.382081 -9.679779e-06 0.000000e+00 2.084198e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1174 + NZ_Lyso_147 CB_Lyso_149 1 0.000000e+00 1.046182e-05 ; 0.384563 -1.046182e-05 0.000000e+00 2.295874e-02 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1175 + NZ_Lyso_147 CG1_Lyso_149 1 0.000000e+00 9.565093e-06 ; 0.381702 -9.565093e-06 0.000000e+00 2.277678e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1176 + NZ_Lyso_147 CG2_Lyso_149 1 0.000000e+00 9.565093e-06 ; 0.381702 -9.565093e-06 0.000000e+00 2.277678e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1177 + NZ_Lyso_147 C_Lyso_149 1 0.000000e+00 2.709088e-06 ; 0.343612 -2.709088e-06 0.000000e+00 1.909200e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1159 1178 + NZ_Lyso_147 O_Lyso_149 1 0.000000e+00 9.555531e-07 ; 0.315032 -9.555531e-07 0.000000e+00 4.000007e-03 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1159 1179 + NZ_Lyso_147 CA_Lyso_150 1 0.000000e+00 1.474617e-05 ; 0.395722 -1.474617e-05 0.000000e+00 3.380415e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1181 NZ_Lyso_147 CB_Lyso_150 1 0.000000e+00 1.489939e-05 ; 0.396063 -1.489939e-05 1.893782e-03 4.797790e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1182 + NZ_Lyso_147 CG1_Lyso_150 1 0.000000e+00 4.395321e-06 ; 0.357752 -4.395321e-06 0.000000e+00 8.304757e-03 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1183 + NZ_Lyso_147 CD_Lyso_150 1 0.000000e+00 6.692113e-06 ; 0.370507 -6.692113e-06 0.000000e+00 9.377240e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1185 NZ_Lyso_147 CB_Lyso_151 1 0.000000e+00 1.875639e-05 ; 0.403734 -1.875639e-05 1.605385e-02 5.119310e-03 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1159 1190 NZ_Lyso_147 OG1_Lyso_151 1 1.450835e-04 4.482767e-08 ; 0.260009 1.173896e-01 2.536161e-02 2.649445e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1159 1191 NZ_Lyso_147 CG2_Lyso_151 1 0.000000e+00 5.132466e-06 ; 0.362405 -5.132466e-06 3.119147e-03 5.492520e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1159 1192 - NZ_Lyso_147 CD_Lyso_154 1 0.000000e+00 8.952882e-06 ; 0.379604 -8.952882e-06 9.592500e-05 2.505250e-05 0.005541 0.001441 6.331016e-06 0.534758 True md_ensemble 1159 1211 - NZ_Lyso_147 NH1_Lyso_154 1 0.000000e+00 1.587289e-06 ; 0.328641 -1.587289e-06 1.018915e-03 2.070075e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1214 - NZ_Lyso_147 NH2_Lyso_154 1 0.000000e+00 1.587289e-06 ; 0.328641 -1.587289e-06 1.018915e-03 2.070075e-04 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1159 1215 C_Lyso_147 CG_Lyso_148 1 0.000000e+00 3.465945e-05 ; 0.424931 -3.465945e-05 9.999706e-01 9.996033e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1160 1165 C_Lyso_147 CD_Lyso_148 1 0.000000e+00 1.216769e-04 ; 0.471810 -1.216769e-04 8.383467e-03 4.209052e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1160 1166 + C_Lyso_147 NE_Lyso_148 1 0.000000e+00 8.370171e-07 ; 0.311574 -8.370171e-07 0.000000e+00 2.157728e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1167 + C_Lyso_147 CZ_Lyso_148 1 0.000000e+00 3.124374e-06 ; 0.347720 -3.124374e-06 0.000000e+00 5.414550e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1160 1168 + C_Lyso_147 NH1_Lyso_148 1 0.000000e+00 7.068286e-07 ; 0.307215 -7.068286e-07 0.000000e+00 7.649792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1169 + C_Lyso_147 NH2_Lyso_148 1 0.000000e+00 7.068286e-07 ; 0.307215 -7.068286e-07 0.000000e+00 7.649792e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1170 C_Lyso_147 O_Lyso_148 1 0.000000e+00 4.499526e-06 ; 0.358452 -4.499526e-06 9.999763e-01 9.066935e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1160 1172 C_Lyso_147 N_Lyso_149 1 0.000000e+00 9.734884e-07 ; 0.315520 -9.734884e-07 1.000000e+00 9.385376e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1173 C_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.555231e-06 ; 0.358819 -4.555231e-06 1.000000e+00 7.312713e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1174 C_Lyso_147 CB_Lyso_149 1 0.000000e+00 2.131153e-05 ; 0.408054 -2.131153e-05 9.094205e-01 2.563071e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1175 - C_Lyso_147 CG1_Lyso_149 1 0.000000e+00 8.489128e-06 ; 0.377925 -8.489128e-06 5.690000e-06 1.600601e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1176 - C_Lyso_147 CG2_Lyso_149 1 0.000000e+00 8.489128e-06 ; 0.377925 -8.489128e-06 5.690000e-06 1.600601e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1177 + C_Lyso_147 CG1_Lyso_149 1 0.000000e+00 4.010037e-06 ; 0.355028 -4.010037e-06 0.000000e+00 1.089748e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1176 + C_Lyso_147 CG2_Lyso_149 1 0.000000e+00 4.010037e-06 ; 0.355028 -4.010037e-06 0.000000e+00 1.089748e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1160 1177 C_Lyso_147 C_Lyso_149 1 3.724925e-03 1.794218e-05 ; 0.410954 1.933303e-01 9.779615e-01 2.369552e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1160 1178 + C_Lyso_147 O_Lyso_149 1 0.000000e+00 4.786232e-07 ; 0.297394 -4.786232e-07 0.000000e+00 2.084831e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1160 1179 C_Lyso_147 N_Lyso_150 1 2.470077e-03 4.486236e-06 ; 0.349297 3.400000e-01 1.000000e+00 1.354425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1160 1180 C_Lyso_147 CA_Lyso_150 1 5.741168e-03 2.638546e-05 ; 0.407750 3.123028e-01 1.000000e+00 2.455242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1181 C_Lyso_147 CB_Lyso_150 1 4.519499e-03 1.613779e-05 ; 0.390954 3.164292e-01 9.999798e-01 2.267782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1160 1182 @@ -57088,11 +65791,18 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 O_Lyso_147 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1161 O_Lyso_147 CB_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999899e-01 9.999522e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1164 O_Lyso_147 CG_Lyso_148 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.357885e-01 6.479000e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1165 + O_Lyso_147 CD_Lyso_148 1 0.000000e+00 3.440226e-06 ; 0.350522 -3.440226e-06 0.000000e+00 1.600160e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1161 1166 + O_Lyso_147 NE_Lyso_148 1 0.000000e+00 1.898009e-06 ; 0.333573 -1.898009e-06 0.000000e+00 2.113437e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1167 + O_Lyso_147 CZ_Lyso_148 1 0.000000e+00 7.845288e-07 ; 0.309897 -7.845288e-07 0.000000e+00 9.406220e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1168 + O_Lyso_147 NH1_Lyso_148 1 0.000000e+00 5.371572e-07 ; 0.300268 -5.371572e-07 0.000000e+00 3.143275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1169 + O_Lyso_147 NH2_Lyso_148 1 0.000000e+00 5.371572e-07 ; 0.300268 -5.371572e-07 0.000000e+00 3.143275e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1170 O_Lyso_147 C_Lyso_148 1 0.000000e+00 4.394560e-07 ; 0.295286 -4.394560e-07 1.000000e+00 9.785120e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1171 O_Lyso_147 O_Lyso_148 1 0.000000e+00 2.183164e-06 ; 0.337487 -2.183164e-06 9.999736e-01 8.623588e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1161 1172 O_Lyso_147 N_Lyso_149 1 0.000000e+00 1.785662e-06 ; 0.331882 -1.785662e-06 9.995380e-01 5.856931e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1173 O_Lyso_147 CA_Lyso_149 1 0.000000e+00 4.756655e-06 ; 0.360115 -4.756655e-06 9.974579e-01 4.376003e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1174 O_Lyso_147 CB_Lyso_149 1 0.000000e+00 6.014164e-05 ; 0.444902 -6.014164e-05 2.971465e-02 2.497425e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1175 + O_Lyso_147 CG1_Lyso_149 1 0.000000e+00 2.873112e-06 ; 0.345300 -2.873112e-06 0.000000e+00 1.340432e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1176 + O_Lyso_147 CG2_Lyso_149 1 0.000000e+00 2.873112e-06 ; 0.345300 -2.873112e-06 0.000000e+00 1.340432e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1177 O_Lyso_147 C_Lyso_149 1 2.010349e-03 4.537696e-06 ; 0.362182 2.226626e-01 9.208234e-01 1.268794e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1178 O_Lyso_147 O_Lyso_149 1 2.897481e-03 1.827106e-05 ; 0.429824 1.148728e-01 4.398709e-01 4.823211e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1161 1179 O_Lyso_147 N_Lyso_150 1 8.140334e-04 5.118582e-07 ; 0.292697 3.236494e-01 9.978952e-01 1.969500e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1180 @@ -57108,9 +65818,7 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 CB_Lyso_151 1 9.992612e-04 7.342093e-07 ; 0.300393 3.399994e-01 9.999889e-01 8.948500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1161 1190 O_Lyso_147 OG1_Lyso_151 1 3.102160e-04 7.076029e-08 ; 0.247184 3.400000e-01 1.000000e+00 7.209000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1161 1191 O_Lyso_147 CG2_Lyso_151 1 1.319837e-03 1.659705e-06 ; 0.328538 2.623915e-01 2.246093e-01 1.096275e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1161 1192 - O_Lyso_147 C_Lyso_151 1 0.000000e+00 8.600770e-07 ; 0.312280 -8.600770e-07 1.108615e-03 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1161 1193 O_Lyso_147 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1194 - O_Lyso_147 N_Lyso_152 1 0.000000e+00 8.601024e-07 ; 0.312281 -8.601024e-07 8.090000e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1161 1195 O_Lyso_147 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1201 O_Lyso_147 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1206 O_Lyso_147 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1161 1217 @@ -57128,20 +65836,23 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- O_Lyso_147 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1161 1284 N_Lyso_148 CD_Lyso_148 1 0.000000e+00 3.741069e-05 ; 0.427645 -3.741069e-05 9.945436e-01 9.452839e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1162 1166 N_Lyso_148 NE_Lyso_148 1 0.000000e+00 5.660126e-07 ; 0.301580 -5.660126e-07 3.855252e-03 6.771261e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1167 + N_Lyso_148 CZ_Lyso_148 1 0.000000e+00 5.904731e-07 ; 0.302645 -5.904731e-07 0.000000e+00 6.080530e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1162 1168 + N_Lyso_148 NH1_Lyso_148 1 0.000000e+00 3.557325e-07 ; 0.290131 -3.557325e-07 0.000000e+00 5.807180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1169 + N_Lyso_148 NH2_Lyso_148 1 0.000000e+00 3.557325e-07 ; 0.290131 -3.557325e-07 0.000000e+00 5.807180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1170 N_Lyso_148 CA_Lyso_149 1 0.000000e+00 4.323830e-06 ; 0.357264 -4.323830e-06 9.999882e-01 9.999073e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1174 N_Lyso_148 CB_Lyso_149 1 0.000000e+00 1.065571e-05 ; 0.385152 -1.065571e-05 9.777866e-01 3.044093e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1175 - N_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.562751e-06 ; 0.351546 -3.562751e-06 6.765250e-05 1.416525e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1176 - N_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.562751e-06 ; 0.351546 -3.562751e-06 6.765250e-05 1.416525e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1177 + N_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.917460e-06 ; 0.333857 -1.917460e-06 0.000000e+00 7.211363e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1176 + N_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.917460e-06 ; 0.333857 -1.917460e-06 0.000000e+00 7.211363e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1177 N_Lyso_148 C_Lyso_149 1 2.190496e-03 1.107839e-05 ; 0.414307 1.082800e-01 3.189417e-01 3.970255e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1162 1178 + N_Lyso_148 O_Lyso_149 1 0.000000e+00 2.194139e-07 ; 0.278680 -2.194139e-07 0.000000e+00 1.709792e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1162 1179 N_Lyso_148 N_Lyso_150 1 4.059150e-03 1.378063e-05 ; 0.387679 2.989106e-01 5.772303e-01 1.833842e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1180 N_Lyso_148 CA_Lyso_150 1 1.314090e-02 1.406140e-04 ; 0.469426 3.070164e-01 5.300987e-01 7.906125e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1181 N_Lyso_148 CB_Lyso_150 1 1.189639e-02 1.268037e-04 ; 0.469122 2.790222e-01 3.093213e-01 8.643650e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1182 - N_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.501474e-06 ; 0.351038 -3.501474e-06 2.359700e-04 8.096325e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1184 + N_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.683512e-06 ; 0.352524 -3.683512e-06 0.000000e+00 1.460067e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1162 1183 N_Lyso_148 N_Lyso_151 1 1.838946e-03 7.307206e-06 ; 0.397982 1.156982e-01 1.335107e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1162 1188 N_Lyso_148 CA_Lyso_151 1 1.063525e-02 1.234142e-04 ; 0.475813 2.291237e-01 1.184158e-01 3.107500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1189 N_Lyso_148 CB_Lyso_151 1 1.037132e-02 7.978742e-05 ; 0.444307 3.370341e-01 9.445269e-01 8.854000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1162 1190 N_Lyso_148 OG1_Lyso_151 1 2.192244e-03 5.279499e-06 ; 0.366115 2.275752e-01 1.149394e-01 5.596500e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1162 1191 - N_Lyso_148 CG2_Lyso_151 1 0.000000e+00 2.904371e-06 ; 0.345611 -2.904371e-06 9.803700e-04 1.293275e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1192 N_Lyso_148 CB_Lyso_160 1 6.127132e-03 3.443517e-05 ; 0.421655 2.725538e-01 2.731204e-01 2.094000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1162 1260 CA_Lyso_148 NE_Lyso_148 1 0.000000e+00 1.671683e-05 ; 0.399880 -1.671683e-05 9.999458e-01 9.995617e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1167 CA_Lyso_148 CZ_Lyso_148 1 0.000000e+00 2.861220e-05 ; 0.418195 -2.861220e-05 6.578777e-01 5.298646e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1168 @@ -57155,8 +65866,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 N_Lyso_150 1 0.000000e+00 3.548964e-06 ; 0.351432 -3.548964e-06 1.000000e+00 4.776681e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1180 CA_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.176344e-05 ; 0.408768 -2.176344e-05 1.000000e+00 4.566272e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1181 CA_Lyso_148 CB_Lyso_150 1 8.540422e-03 1.996178e-04 ; 0.534712 9.134809e-02 9.680293e-01 1.669149e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1182 + CA_Lyso_148 CG1_Lyso_150 1 0.000000e+00 2.711537e-05 ; 0.416327 -2.711537e-05 0.000000e+00 1.597147e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1163 1183 CA_Lyso_148 CG2_Lyso_150 1 0.000000e+00 2.504384e-04 ; 0.501062 -2.504384e-04 9.196805e-03 7.289183e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1184 + CA_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.594731e-05 ; 0.398313 -1.594731e-05 0.000000e+00 5.448774e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1185 CA_Lyso_148 C_Lyso_150 1 1.043209e-02 1.373030e-04 ; 0.485905 1.981540e-01 7.427515e-01 1.640121e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1186 + CA_Lyso_148 O_Lyso_150 1 0.000000e+00 2.352807e-06 ; 0.339598 -2.352807e-06 0.000000e+00 2.295925e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1163 1187 CA_Lyso_148 N_Lyso_151 1 6.337409e-03 2.953161e-05 ; 0.408692 3.399980e-01 9.999624e-01 1.232885e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1188 CA_Lyso_148 CA_Lyso_151 1 1.010128e-02 9.198469e-05 ; 0.456972 2.773178e-01 9.999860e-01 4.813457e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1189 CA_Lyso_148 CB_Lyso_151 1 4.563628e-03 1.880134e-05 ; 0.400387 2.769311e-01 1.000000e+00 4.849475e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1190 @@ -57168,13 +65882,11 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 CB_Lyso_152 1 2.628194e-02 5.080620e-04 ; 0.518056 3.398897e-01 9.978799e-01 2.762825e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1197 CA_Lyso_148 OG1_Lyso_152 1 9.103528e-03 6.140249e-05 ; 0.434673 3.374220e-01 9.516036e-01 1.095025e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1163 1198 CA_Lyso_148 CG2_Lyso_152 1 9.268120e-03 1.462383e-04 ; 0.500816 1.468460e-01 2.431184e-02 6.276325e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1199 - CA_Lyso_148 N_Lyso_160 1 0.000000e+00 8.909695e-06 ; 0.379451 -8.909695e-06 4.549725e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1258 CA_Lyso_148 CA_Lyso_160 1 1.327367e-02 1.300362e-04 ; 0.462572 3.387329e-01 9.759133e-01 2.501000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1259 CA_Lyso_148 CB_Lyso_160 1 2.007070e-03 2.967316e-06 ; 0.337521 3.393917e-01 9.883631e-01 2.496750e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1163 1260 CA_Lyso_148 C_Lyso_160 1 1.383877e-02 1.502855e-04 ; 0.470583 3.185796e-01 6.622022e-01 2.501000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1261 CA_Lyso_148 O_Lyso_160 1 6.830640e-03 4.022568e-05 ; 0.424952 2.899742e-01 3.818878e-01 7.915000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1163 1262 CA_Lyso_148 CA_Lyso_161 1 2.344519e-02 7.123601e-04 ; 0.558609 1.929069e-01 5.898576e-02 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1264 - CA_Lyso_148 CB_Lyso_161 1 0.000000e+00 4.435816e-05 ; 0.433758 -4.435816e-05 1.092050e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1163 1265 CA_Lyso_148 CG_Lyso_161 1 7.912539e-03 1.191762e-04 ; 0.496950 1.313355e-01 1.803834e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1266 CA_Lyso_148 CD1_Lyso_161 1 1.228098e-02 1.148441e-04 ; 0.459000 3.283201e-01 7.987141e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1267 CA_Lyso_148 CD2_Lyso_161 1 1.228098e-02 1.148441e-04 ; 0.459000 3.283201e-01 7.987141e-01 2.501250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1268 @@ -57182,12 +65894,6 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CA_Lyso_148 CE2_Lyso_161 1 5.517475e-03 2.255557e-05 ; 0.399870 3.374169e-01 9.515097e-01 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1270 CA_Lyso_148 CZ_Lyso_161 1 8.289386e-03 5.111871e-05 ; 0.428229 3.360507e-01 9.268217e-01 3.871500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1271 CA_Lyso_148 OH_Lyso_161 1 5.523620e-03 2.322360e-05 ; 0.401745 3.284416e-01 8.005834e-01 5.131250e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1163 1272 - CA_Lyso_148 C_Lyso_161 1 0.000000e+00 1.692617e-05 ; 0.400295 -1.692617e-05 2.066325e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1273 - CA_Lyso_148 N_Lyso_162 1 0.000000e+00 8.862406e-06 ; 0.379282 -8.862406e-06 4.739400e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1163 1275 - CA_Lyso_148 CA_Lyso_162 1 0.000000e+00 7.616671e-05 ; 0.453747 -7.616671e-05 4.997125e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1163 1276 - CA_Lyso_148 C_Lyso_162 1 0.000000e+00 1.516323e-05 ; 0.396643 -1.516323e-05 5.000225e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1163 1282 - CA_Lyso_148 O1_Lyso_162 1 0.000000e+00 3.907050e-06 ; 0.354259 -3.907050e-06 4.991025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1163 1283 - CA_Lyso_148 O2_Lyso_162 1 0.000000e+00 3.907050e-06 ; 0.354259 -3.907050e-06 4.991025e-04 0.000000e+00 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1163 1284 CB_Lyso_148 CZ_Lyso_148 1 0.000000e+00 7.524273e-06 ; 0.374144 -7.524273e-06 1.000000e+00 9.994817e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1168 CB_Lyso_148 NH1_Lyso_148 1 0.000000e+00 5.735570e-06 ; 0.365776 -5.735570e-06 6.173163e-01 3.575287e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1169 CB_Lyso_148 NH2_Lyso_148 1 0.000000e+00 5.735570e-06 ; 0.365776 -5.735570e-06 6.173163e-01 3.575287e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1170 @@ -57196,13 +65902,21 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_148 CG1_Lyso_149 1 2.800365e-03 2.581048e-05 ; 0.457893 7.595795e-02 8.307600e-01 1.926181e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1176 CB_Lyso_148 CG2_Lyso_149 1 2.800365e-03 2.581048e-05 ; 0.457893 7.595795e-02 8.307600e-01 1.926181e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1177 CB_Lyso_148 C_Lyso_149 1 0.000000e+00 8.200309e-05 ; 0.456547 -8.200309e-05 5.298379e-02 6.877821e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1178 + CB_Lyso_148 O_Lyso_149 1 0.000000e+00 1.995503e-06 ; 0.334969 -1.995503e-06 0.000000e+00 3.102144e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1164 1179 + CB_Lyso_148 N_Lyso_150 1 0.000000e+00 2.906417e-06 ; 0.345631 -2.906417e-06 0.000000e+00 8.181679e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1180 + CB_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.542507e-05 ; 0.414100 -2.542507e-05 0.000000e+00 1.316689e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1181 + CB_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.547561e-05 ; 0.414168 -2.547561e-05 0.000000e+00 9.111182e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1182 + CB_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.581776e-05 ; 0.398042 -1.581776e-05 0.000000e+00 9.762766e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1164 1183 + CB_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.153632e-05 ; 0.387709 -1.153632e-05 0.000000e+00 5.364316e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1184 + CB_Lyso_148 CD_Lyso_150 1 0.000000e+00 9.393521e-06 ; 0.381126 -9.393521e-06 0.000000e+00 5.481181e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1185 + CB_Lyso_148 C_Lyso_150 1 0.000000e+00 3.286464e-06 ; 0.349189 -3.286464e-06 0.000000e+00 1.861257e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1186 + CB_Lyso_148 O_Lyso_150 1 0.000000e+00 2.389736e-06 ; 0.340039 -2.389736e-06 0.000000e+00 2.883305e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1164 1187 CB_Lyso_148 CA_Lyso_151 1 1.046860e-02 2.438625e-04 ; 0.534412 1.123498e-01 6.531419e-02 7.518020e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1189 CB_Lyso_148 CB_Lyso_151 1 1.637991e-02 2.631638e-04 ; 0.502326 2.548808e-01 8.006024e-01 5.934515e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1190 CB_Lyso_148 OG1_Lyso_151 1 2.099455e-03 8.093843e-06 ; 0.395981 1.361440e-01 3.654858e-02 2.661455e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1191 - CB_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.431742e-05 ; 0.394750 -1.431742e-05 9.614500e-04 4.709327e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1192 + CB_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.360506e-05 ; 0.393075 -1.360506e-05 9.614500e-04 4.709327e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1192 CB_Lyso_148 CB_Lyso_152 1 2.035941e-02 4.755763e-04 ; 0.534658 2.178964e-01 9.540778e-02 1.093687e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1197 CB_Lyso_148 OG1_Lyso_152 1 5.567666e-03 3.774919e-05 ; 0.435050 2.052952e-01 7.486445e-02 5.289025e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1198 - CB_Lyso_148 N_Lyso_160 1 0.000000e+00 4.826538e-06 ; 0.360553 -4.826538e-06 1.859525e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1258 CB_Lyso_148 CA_Lyso_160 1 1.011645e-02 7.573076e-05 ; 0.442290 3.378502e-01 9.594758e-01 4.927500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1259 CB_Lyso_148 CB_Lyso_160 1 2.234455e-03 3.684248e-06 ; 0.343713 3.387931e-01 9.770443e-01 2.501000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1164 1260 CB_Lyso_148 C_Lyso_160 1 5.539008e-03 2.342683e-05 ; 0.402143 3.274088e-01 7.848306e-01 2.499750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1261 @@ -57217,28 +65931,31 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CB_Lyso_148 CE2_Lyso_161 1 1.669661e-03 2.057807e-06 ; 0.327438 3.386819e-01 9.749543e-01 2.501750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1270 CB_Lyso_148 CZ_Lyso_161 1 1.691687e-03 2.107519e-06 ; 0.328026 3.394756e-01 9.899608e-01 2.497000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1271 CB_Lyso_148 OH_Lyso_161 1 1.210183e-03 1.085085e-06 ; 0.310529 3.374257e-01 9.516701e-01 4.079250e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1164 1272 - CB_Lyso_148 C_Lyso_161 1 0.000000e+00 6.682637e-06 ; 0.370464 -6.682637e-06 1.005115e-03 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1273 - CB_Lyso_148 N_Lyso_162 1 0.000000e+00 4.270795e-06 ; 0.356897 -4.270795e-06 4.999825e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1164 1275 - CB_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.680162e-05 ; 0.427060 -3.680162e-05 5.165825e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1164 1276 - CB_Lyso_148 C_Lyso_162 1 0.000000e+00 7.360481e-06 ; 0.373458 -7.360481e-06 4.990450e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1164 1282 - CB_Lyso_148 O1_Lyso_162 1 0.000000e+00 1.788220e-06 ; 0.331921 -1.788220e-06 7.690975e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1164 1283 - CB_Lyso_148 O2_Lyso_162 1 0.000000e+00 1.788220e-06 ; 0.331921 -1.788220e-06 7.690975e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1164 1284 CG_Lyso_148 NH1_Lyso_148 1 0.000000e+00 2.838497e-06 ; 0.344951 -2.838497e-06 1.000000e+00 9.968272e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1169 CG_Lyso_148 NH2_Lyso_148 1 0.000000e+00 2.838497e-06 ; 0.344951 -2.838497e-06 1.000000e+00 9.968272e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1170 CG_Lyso_148 O_Lyso_148 1 0.000000e+00 8.947373e-06 ; 0.379584 -8.947373e-06 9.919448e-01 9.673798e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1172 CG_Lyso_148 N_Lyso_149 1 0.000000e+00 6.373455e-06 ; 0.369004 -6.373455e-06 9.999920e-01 9.916921e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1173 CG_Lyso_148 CA_Lyso_149 1 0.000000e+00 6.009261e-05 ; 0.444872 -6.009261e-05 7.688686e-01 8.133571e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1174 CG_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.364587e-05 ; 0.423881 -3.364587e-05 2.425596e-01 2.780069e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1175 - CG_Lyso_148 CG1_Lyso_149 1 0.000000e+00 2.867161e-05 ; 0.418268 -2.867161e-05 2.269284e-01 9.134939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1176 - CG_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.867161e-05 ; 0.418268 -2.867161e-05 2.269284e-01 9.134939e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1177 - CG_Lyso_148 CA_Lyso_151 1 0.000000e+00 5.297114e-05 ; 0.440220 -5.297114e-05 6.813000e-05 5.284150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1189 + CG_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.081044e-05 ; 0.385615 -1.081044e-05 0.000000e+00 4.038802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1176 + CG_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.081044e-05 ; 0.385615 -1.081044e-05 0.000000e+00 4.038802e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1177 + CG_Lyso_148 C_Lyso_149 1 0.000000e+00 6.611866e-06 ; 0.370135 -6.611866e-06 0.000000e+00 3.029219e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1178 + CG_Lyso_148 O_Lyso_149 1 0.000000e+00 3.443007e-06 ; 0.350546 -3.443007e-06 0.000000e+00 2.288872e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1179 + CG_Lyso_148 N_Lyso_150 1 0.000000e+00 2.776869e-06 ; 0.344321 -2.776869e-06 0.000000e+00 4.956381e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1180 + CG_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.605602e-05 ; 0.414947 -2.605602e-05 0.000000e+00 1.338602e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1181 + CG_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.802036e-05 ; 0.417468 -2.802036e-05 0.000000e+00 7.646313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1182 + CG_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.726480e-05 ; 0.400956 -1.726480e-05 0.000000e+00 7.443972e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1165 1183 + CG_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.359614e-05 ; 0.393053 -1.359614e-05 0.000000e+00 4.637381e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1184 + CG_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.108482e-05 ; 0.386421 -1.108482e-05 0.000000e+00 5.054410e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1185 + CG_Lyso_148 C_Lyso_150 1 0.000000e+00 2.815491e-06 ; 0.344717 -2.815491e-06 0.000000e+00 9.737875e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1186 + CG_Lyso_148 O_Lyso_150 1 0.000000e+00 2.473099e-06 ; 0.341012 -2.473099e-06 0.000000e+00 1.575960e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1165 1187 + CG_Lyso_148 CA_Lyso_151 1 0.000000e+00 3.813240e-05 ; 0.428326 -3.813240e-05 6.813000e-05 5.284150e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1189 CG_Lyso_148 CB_Lyso_151 1 1.435412e-02 3.074295e-04 ; 0.526981 1.675512e-01 1.194990e-01 4.754922e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1190 CG_Lyso_148 OG1_Lyso_151 1 1.700439e-03 8.643861e-06 ; 0.414659 8.362854e-02 1.141417e-02 2.283300e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1191 - CG_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.787208e-05 ; 0.402113 -1.787208e-05 1.453025e-04 5.358785e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1192 - CG_Lyso_148 CA_Lyso_152 1 0.000000e+00 3.443410e-05 ; 0.424700 -3.443410e-05 8.406000e-04 1.965700e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1196 + CG_Lyso_148 CG2_Lyso_151 1 0.000000e+00 1.383254e-05 ; 0.393618 -1.383254e-05 1.453025e-04 5.358785e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1192 CG_Lyso_148 CB_Lyso_152 1 1.130361e-02 1.955304e-04 ; 0.508549 1.633655e-01 3.546524e-02 1.529545e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1197 CG_Lyso_148 OG1_Lyso_152 1 2.568398e-03 9.635154e-06 ; 0.394184 1.711614e-01 3.881687e-02 7.449575e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1198 - CG_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.420539e-05 ; 0.394492 -1.420539e-05 4.999900e-04 2.298067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1199 + CG_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.234175e-05 ; 0.389895 -1.234175e-05 4.999900e-04 2.298067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1199 CG_Lyso_148 CA_Lyso_160 1 9.183466e-03 6.278585e-05 ; 0.435655 3.358084e-01 9.225088e-01 6.675500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1259 CG_Lyso_148 CB_Lyso_160 1 3.074972e-03 6.998088e-06 ; 0.362680 3.377870e-01 9.583103e-01 9.229000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1165 1260 CG_Lyso_148 C_Lyso_160 1 4.963272e-03 1.856437e-05 ; 0.393990 3.317385e-01 8.530189e-01 3.092500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1261 @@ -57253,26 +65970,29 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CG_Lyso_148 CE2_Lyso_161 1 1.881048e-03 2.609371e-06 ; 0.333956 3.390033e-01 9.810039e-01 7.694750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1270 CG_Lyso_148 CZ_Lyso_161 1 2.137227e-03 3.359471e-06 ; 0.340986 3.399149e-01 9.983645e-01 5.484500e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1271 CG_Lyso_148 OH_Lyso_161 1 1.716454e-03 2.185424e-06 ; 0.329218 3.370301e-01 9.444535e-01 6.170000e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1165 1272 - CG_Lyso_148 C_Lyso_161 1 0.000000e+00 6.897263e-06 ; 0.371441 -6.897263e-06 8.052600e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1273 - CG_Lyso_148 N_Lyso_162 1 0.000000e+00 4.591613e-06 ; 0.359057 -4.591613e-06 2.824775e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1165 1275 - CG_Lyso_148 CA_Lyso_162 1 0.000000e+00 3.696742e-05 ; 0.427220 -3.696742e-05 4.992650e-04 0.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1165 1276 - CG_Lyso_148 C_Lyso_162 1 0.000000e+00 7.358843e-06 ; 0.373451 -7.358843e-06 4.998900e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1165 1282 - CG_Lyso_148 O1_Lyso_162 1 0.000000e+00 3.437513e-06 ; 0.350499 -3.437513e-06 1.032500e-06 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1165 1283 - CG_Lyso_148 O2_Lyso_162 1 0.000000e+00 3.437513e-06 ; 0.350499 -3.437513e-06 1.032500e-06 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1165 1284 CD_Lyso_148 C_Lyso_148 1 0.000000e+00 1.219826e-05 ; 0.389516 -1.219826e-05 9.987120e-01 9.942643e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1171 CD_Lyso_148 O_Lyso_148 1 0.000000e+00 1.245838e-06 ; 0.322074 -1.245838e-06 2.707945e-02 2.771015e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1172 CD_Lyso_148 N_Lyso_149 1 0.000000e+00 4.499503e-05 ; 0.434274 -4.499503e-05 1.781859e-01 3.310031e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1173 CD_Lyso_148 CA_Lyso_149 1 0.000000e+00 2.062146e-04 ; 0.493015 -2.062146e-04 9.029553e-02 2.793571e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1174 - CD_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.688472e-05 ; 0.416031 -2.688472e-05 4.127900e-04 5.339380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1175 - CD_Lyso_148 CG1_Lyso_149 1 0.000000e+00 8.639580e-05 ; 0.458537 -8.639580e-05 1.644990e-02 3.526159e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1176 - CD_Lyso_148 CG2_Lyso_149 1 0.000000e+00 8.639580e-05 ; 0.458537 -8.639580e-05 1.644990e-02 3.526159e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1177 + CD_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.080609e-05 ; 0.407239 -2.080609e-05 4.127900e-04 5.339380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1175 + CD_Lyso_148 CG1_Lyso_149 1 0.000000e+00 6.616556e-06 ; 0.370157 -6.616556e-06 0.000000e+00 1.554952e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1176 + CD_Lyso_148 CG2_Lyso_149 1 0.000000e+00 6.616556e-06 ; 0.370157 -6.616556e-06 0.000000e+00 1.554952e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1177 + CD_Lyso_148 C_Lyso_149 1 0.000000e+00 4.130917e-06 ; 0.355908 -4.130917e-06 0.000000e+00 5.311392e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1178 + CD_Lyso_148 O_Lyso_149 1 0.000000e+00 2.024737e-06 ; 0.335375 -2.024737e-06 0.000000e+00 7.597368e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1179 + CD_Lyso_148 N_Lyso_150 1 0.000000e+00 1.141562e-06 ; 0.319736 -1.141562e-06 0.000000e+00 5.780975e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1180 + CD_Lyso_148 CA_Lyso_150 1 0.000000e+00 1.914163e-05 ; 0.404419 -1.914163e-05 0.000000e+00 3.871089e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1181 + CD_Lyso_148 CB_Lyso_150 1 0.000000e+00 2.392264e-05 ; 0.412003 -2.392264e-05 0.000000e+00 4.390671e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1182 + CD_Lyso_148 CG1_Lyso_150 1 0.000000e+00 1.369016e-05 ; 0.393279 -1.369016e-05 0.000000e+00 4.874357e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1166 1183 + CD_Lyso_148 CG2_Lyso_150 1 0.000000e+00 1.421313e-05 ; 0.394510 -1.421313e-05 0.000000e+00 3.233818e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1184 + CD_Lyso_148 CD_Lyso_150 1 0.000000e+00 1.112658e-05 ; 0.386542 -1.112658e-05 0.000000e+00 4.430239e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1185 + CD_Lyso_148 C_Lyso_150 1 0.000000e+00 7.496167e-06 ; 0.374027 -7.496167e-06 0.000000e+00 4.786155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1186 + CD_Lyso_148 O_Lyso_150 1 0.000000e+00 1.618994e-06 ; 0.329183 -1.618994e-06 0.000000e+00 1.192076e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1166 1187 CD_Lyso_148 CB_Lyso_151 1 0.000000e+00 9.420425e-05 ; 0.461855 -9.420425e-05 1.397050e-02 5.525157e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1190 CD_Lyso_148 CG2_Lyso_151 1 0.000000e+00 4.829771e-05 ; 0.436845 -4.829771e-05 5.574955e-03 6.630537e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1192 - CD_Lyso_148 N_Lyso_152 1 0.000000e+00 5.033466e-06 ; 0.361817 -5.033466e-06 1.286650e-04 3.000725e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1166 1195 CD_Lyso_148 CA_Lyso_152 1 6.683782e-03 1.378959e-04 ; 0.523707 8.099030e-02 7.845217e-03 1.651092e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1196 CD_Lyso_148 CB_Lyso_152 1 0.000000e+00 2.140668e-04 ; 0.494553 -2.140668e-04 1.337852e-02 4.373330e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1197 CD_Lyso_148 OG1_Lyso_152 1 6.462981e-04 1.069822e-06 ; 0.343938 9.761000e-02 1.364756e-02 2.086080e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1166 1198 - CD_Lyso_148 CG2_Lyso_152 1 0.000000e+00 2.221908e-05 ; 0.409475 -2.221908e-05 1.224500e-05 5.332657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1199 + CD_Lyso_148 CG2_Lyso_152 1 0.000000e+00 1.382393e-05 ; 0.393598 -1.382393e-05 1.224500e-05 5.332657e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1199 CD_Lyso_148 CA_Lyso_160 1 1.330948e-02 1.319757e-04 ; 0.463506 3.355587e-01 9.180869e-01 7.497500e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1166 1259 CD_Lyso_148 CB_Lyso_160 1 5.079190e-03 1.940649e-05 ; 0.395390 3.323395e-01 8.629416e-01 7.122000e-05 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1166 1260 CD_Lyso_148 C_Lyso_160 1 4.477670e-03 1.490606e-05 ; 0.386413 3.362647e-01 9.306452e-01 2.499750e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1261 @@ -57288,12 +66008,23 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CD_Lyso_148 CZ_Lyso_161 1 1.529746e-03 1.720809e-06 ; 0.322492 3.399741e-01 9.995021e-01 7.419000e-05 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1271 CD_Lyso_148 OH_Lyso_161 1 2.078709e-03 3.185934e-06 ; 0.339553 3.390711e-01 9.822845e-01 1.207400e-04 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1166 1272 CD_Lyso_148 C_Lyso_161 1 3.861945e-03 2.620133e-05 ; 0.435097 1.423079e-01 2.227883e-02 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1273 - CD_Lyso_148 C_Lyso_162 1 0.000000e+00 7.360331e-06 ; 0.373458 -7.360331e-06 4.991225e-04 0.000000e+00 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1166 1282 - CD_Lyso_148 O1_Lyso_162 1 0.000000e+00 1.895560e-06 ; 0.333538 -1.895560e-06 5.001025e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1166 1283 - CD_Lyso_148 O2_Lyso_162 1 0.000000e+00 1.895560e-06 ; 0.333538 -1.895560e-06 5.001025e-04 0.000000e+00 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1166 1284 NE_Lyso_148 C_Lyso_148 1 0.000000e+00 1.287853e-05 ; 0.391281 -1.287853e-05 8.997232e-03 8.650610e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1171 - NE_Lyso_148 O_Lyso_148 1 0.000000e+00 9.878405e-07 ; 0.315906 -9.878405e-07 1.050400e-04 1.843052e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1172 - NE_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.573528e-06 ; 0.351634 -3.573528e-06 4.997300e-04 3.623662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1192 + NE_Lyso_148 O_Lyso_148 1 0.000000e+00 7.957425e-07 ; 0.310264 -7.957425e-07 1.050400e-04 1.843052e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1172 + NE_Lyso_148 N_Lyso_149 1 0.000000e+00 4.544015e-07 ; 0.296110 -4.544015e-07 0.000000e+00 1.546374e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1167 1173 + NE_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.217945e-06 ; 0.348577 -3.217945e-06 0.000000e+00 1.345839e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1174 + NE_Lyso_148 CB_Lyso_149 1 0.000000e+00 8.917079e-06 ; 0.379477 -8.917079e-06 0.000000e+00 4.592440e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1175 + NE_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.852736e-06 ; 0.332903 -1.852736e-06 0.000000e+00 7.830547e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1176 + NE_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.852736e-06 ; 0.332903 -1.852736e-06 0.000000e+00 7.830547e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1177 + NE_Lyso_148 C_Lyso_149 1 0.000000e+00 1.768180e-06 ; 0.331610 -1.768180e-06 0.000000e+00 4.451757e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1178 + NE_Lyso_148 O_Lyso_149 1 0.000000e+00 5.254190e-07 ; 0.299715 -5.254190e-07 0.000000e+00 1.881352e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1179 + NE_Lyso_148 CA_Lyso_150 1 0.000000e+00 2.742978e-06 ; 0.343968 -2.742978e-06 0.000000e+00 7.820555e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1181 + NE_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.944250e-06 ; 0.361278 -4.944250e-06 0.000000e+00 1.153279e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1182 + NE_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.878920e-06 ; 0.354046 -3.878920e-06 0.000000e+00 1.539621e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1167 1183 + NE_Lyso_148 CG2_Lyso_150 1 0.000000e+00 4.517089e-06 ; 0.358568 -4.517089e-06 0.000000e+00 1.300408e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1184 + NE_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.020637e-06 ; 0.346743 -3.020637e-06 0.000000e+00 1.828304e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1185 + NE_Lyso_148 O_Lyso_150 1 0.000000e+00 5.508954e-07 ; 0.300900 -5.508954e-07 0.000000e+00 3.790677e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1167 1187 + NE_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.129568e-06 ; 0.347769 -3.129568e-06 4.997300e-04 3.623662e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1192 + NE_Lyso_148 CG2_Lyso_152 1 0.000000e+00 2.890311e-06 ; 0.345471 -2.890311e-06 0.000000e+00 2.047877e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1199 NE_Lyso_148 CA_Lyso_160 1 2.898651e-03 1.668372e-05 ; 0.423334 1.259038e-01 1.624816e-02 2.500000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1167 1259 NE_Lyso_148 CB_Lyso_160 1 5.960724e-04 6.964701e-07 ; 0.324539 1.275368e-01 1.676684e-02 3.069500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1167 1260 NE_Lyso_148 C_Lyso_160 1 9.754963e-04 1.967474e-06 ; 0.355452 1.209156e-01 1.476107e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1261 @@ -57306,8 +66037,28 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- NE_Lyso_148 CE2_Lyso_161 1 1.175891e-03 1.020992e-06 ; 0.308870 3.385723e-01 9.729015e-01 4.998500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1270 NE_Lyso_148 CZ_Lyso_161 1 1.463878e-03 1.582416e-06 ; 0.320358 3.385551e-01 9.725798e-01 4.996500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1271 NE_Lyso_148 OH_Lyso_161 1 1.067433e-03 8.583874e-07 ; 0.304947 3.318468e-01 8.547983e-01 3.667250e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1167 1272 - NE_Lyso_148 C_Lyso_161 1 0.000000e+00 1.556908e-06 ; 0.328112 -1.556908e-06 1.166180e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1167 1273 - NE_Lyso_148 N_Lyso_162 1 0.000000e+00 1.125896e-06 ; 0.319368 -1.125896e-06 2.213750e-04 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1167 1275 + CZ_Lyso_148 C_Lyso_148 1 0.000000e+00 8.073656e-07 ; 0.310639 -8.073656e-07 0.000000e+00 6.444940e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1171 + CZ_Lyso_148 O_Lyso_148 1 0.000000e+00 9.633132e-07 ; 0.315244 -9.633132e-07 0.000000e+00 4.238352e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1172 + CZ_Lyso_148 N_Lyso_149 1 0.000000e+00 1.730944e-06 ; 0.331022 -1.730944e-06 0.000000e+00 3.787730e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1168 1173 + CZ_Lyso_148 CA_Lyso_149 1 0.000000e+00 4.148992e-06 ; 0.356037 -4.148992e-06 0.000000e+00 6.523860e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1174 + CZ_Lyso_148 CB_Lyso_149 1 0.000000e+00 1.542574e-05 ; 0.397210 -1.542574e-05 0.000000e+00 4.736082e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1175 + CZ_Lyso_148 CG1_Lyso_149 1 0.000000e+00 2.749561e-06 ; 0.344037 -2.749561e-06 0.000000e+00 7.462580e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1176 + CZ_Lyso_148 CG2_Lyso_149 1 0.000000e+00 2.749561e-06 ; 0.344037 -2.749561e-06 0.000000e+00 7.462580e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1177 + CZ_Lyso_148 C_Lyso_149 1 0.000000e+00 2.850032e-06 ; 0.345068 -2.850032e-06 0.000000e+00 2.713857e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1178 + CZ_Lyso_148 O_Lyso_149 1 0.000000e+00 5.442434e-07 ; 0.300596 -5.442434e-07 0.000000e+00 1.251747e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1179 + CZ_Lyso_148 CA_Lyso_150 1 0.000000e+00 5.237628e-06 ; 0.363018 -5.237628e-06 0.000000e+00 9.922455e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1181 + CZ_Lyso_148 CB_Lyso_150 1 0.000000e+00 6.840798e-06 ; 0.371187 -6.840798e-06 0.000000e+00 1.304643e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1182 + CZ_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.992719e-06 ; 0.354900 -3.992719e-06 0.000000e+00 1.595441e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1168 1183 + CZ_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.314372e-06 ; 0.349435 -3.314372e-06 0.000000e+00 1.439117e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1184 + CZ_Lyso_148 CD_Lyso_150 1 0.000000e+00 4.076307e-06 ; 0.355513 -4.076307e-06 0.000000e+00 2.273009e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1185 + CZ_Lyso_148 O_Lyso_150 1 0.000000e+00 9.174871e-07 ; 0.313967 -9.174871e-07 0.000000e+00 2.949435e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1187 + CZ_Lyso_148 CA_Lyso_151 1 0.000000e+00 1.368117e-05 ; 0.393257 -1.368117e-05 0.000000e+00 1.975277e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1189 + CZ_Lyso_148 CB_Lyso_151 1 0.000000e+00 1.567285e-05 ; 0.397737 -1.567285e-05 0.000000e+00 5.360597e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1190 + CZ_Lyso_148 OG1_Lyso_151 1 0.000000e+00 1.227291e-06 ; 0.321671 -1.227291e-06 0.000000e+00 2.349325e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1191 + CZ_Lyso_148 CG2_Lyso_151 1 0.000000e+00 2.336818e-06 ; 0.339405 -2.336818e-06 0.000000e+00 6.912335e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1192 + CZ_Lyso_148 CB_Lyso_152 1 0.000000e+00 1.474472e-05 ; 0.395719 -1.474472e-05 0.000000e+00 3.366362e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1197 + CZ_Lyso_148 OG1_Lyso_152 1 0.000000e+00 1.159042e-06 ; 0.320141 -1.159042e-06 0.000000e+00 1.589027e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1198 + CZ_Lyso_148 CG2_Lyso_152 1 0.000000e+00 5.455289e-06 ; 0.364252 -5.455289e-06 0.000000e+00 3.953787e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1199 CZ_Lyso_148 CA_Lyso_160 1 2.722270e-03 1.496964e-05 ; 0.420126 1.237630e-01 1.559243e-02 1.048625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1259 CZ_Lyso_148 CB_Lyso_160 1 7.175493e-04 1.074546e-06 ; 0.338243 1.197894e-01 1.444462e-02 1.072825e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1168 1260 CZ_Lyso_148 C_Lyso_160 1 1.122191e-03 2.408857e-06 ; 0.359162 1.306961e-01 1.781777e-02 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1261 @@ -57322,11 +66073,24 @@ ND2_Lyso_144 NH2_Lyso_148 1 5.289675e-04 2.648163e-07 ; 0.281786 2.641516e- CZ_Lyso_148 CE2_Lyso_161 1 3.875689e-03 1.164459e-05 ; 0.379865 3.224879e-01 7.139243e-01 2.361500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1270 CZ_Lyso_148 CZ_Lyso_161 1 5.389107e-03 2.536826e-05 ; 0.409382 2.862088e-01 3.551962e-01 3.006500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1271 CZ_Lyso_148 OH_Lyso_161 1 3.124342e-03 9.826508e-06 ; 0.382772 2.483464e-01 1.714167e-01 9.497750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1168 1272 - CZ_Lyso_148 O_Lyso_161 1 0.000000e+00 9.604832e-07 ; 0.315167 -9.604832e-07 5.009400e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1168 1274 - CZ_Lyso_148 N_Lyso_162 1 0.000000e+00 1.591662e-06 ; 0.328716 -1.591662e-06 1.002972e-03 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1168 1275 - CZ_Lyso_148 CA_Lyso_162 1 0.000000e+00 1.378307e-05 ; 0.393501 -1.378307e-05 9.987300e-04 3.080000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1168 1276 - CZ_Lyso_148 CB_Lyso_162 1 0.000000e+00 7.374600e-06 ; 0.373518 -7.374600e-06 4.918200e-04 1.064750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1168 1277 - CZ_Lyso_148 C_Lyso_162 1 0.000000e+00 3.018921e-06 ; 0.346727 -3.018921e-06 5.000375e-04 1.425000e-07 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1168 1282 +NH1_Lyso_148 N_Lyso_149 1 0.000000e+00 5.369743e-07 ; 0.300259 -5.369743e-07 0.000000e+00 5.986750e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1169 1173 +NH1_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.546338e-06 ; 0.351411 -3.546338e-06 0.000000e+00 8.250550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1174 +NH1_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.852485e-06 ; 0.353844 -3.852485e-06 0.000000e+00 6.187845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1175 +NH1_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1176 +NH1_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1177 +NH1_Lyso_148 O_Lyso_149 1 0.000000e+00 6.408427e-07 ; 0.304716 -6.408427e-07 0.000000e+00 6.802707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1169 1179 +NH1_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.279295e-06 ; 0.356956 -4.279295e-06 0.000000e+00 8.655390e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1181 +NH1_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.619581e-06 ; 0.359239 -4.619581e-06 0.000000e+00 9.090325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1182 +NH1_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.903332e-06 ; 0.354231 -3.903332e-06 0.000000e+00 1.463353e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1169 1183 +NH1_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.389508e-06 ; 0.350089 -3.389508e-06 0.000000e+00 9.263162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1184 +NH1_Lyso_148 CD_Lyso_150 1 0.000000e+00 5.416376e-06 ; 0.364034 -5.416376e-06 0.000000e+00 2.314533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1185 +NH1_Lyso_148 CA_Lyso_151 1 0.000000e+00 7.754959e-06 ; 0.375087 -7.754959e-06 0.000000e+00 1.683192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1189 +NH1_Lyso_148 CB_Lyso_151 1 0.000000e+00 4.316875e-06 ; 0.357216 -4.316875e-06 0.000000e+00 9.152952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1190 +NH1_Lyso_148 OG1_Lyso_151 1 0.000000e+00 6.932105e-07 ; 0.306718 -6.932105e-07 0.000000e+00 1.946007e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1191 +NH1_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.239759e-06 ; 0.348773 -3.239759e-06 0.000000e+00 4.712965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1192 +NH1_Lyso_148 CB_Lyso_152 1 0.000000e+00 8.731093e-06 ; 0.378811 -8.731093e-06 0.000000e+00 3.910932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1197 +NH1_Lyso_148 OG1_Lyso_152 1 0.000000e+00 6.976166e-07 ; 0.306880 -6.976166e-07 0.000000e+00 2.032517e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1198 +NH1_Lyso_148 CG2_Lyso_152 1 0.000000e+00 3.180911e-06 ; 0.348241 -3.180911e-06 0.000000e+00 4.095750e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1199 NH1_Lyso_148 CA_Lyso_160 1 2.476321e-03 1.267644e-05 ; 0.415144 1.209362e-01 1.476693e-02 7.985500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1169 1259 NH1_Lyso_148 CB_Lyso_160 1 8.948661e-04 1.780641e-06 ; 0.354653 1.124294e-01 1.253714e-02 1.724025e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1169 1260 NH1_Lyso_148 C_Lyso_160 1 6.930759e-04 9.638928e-07 ; 0.334099 1.245870e-01 1.584163e-02 3.150000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1261 @@ -57341,11 +66105,24 @@ NH1_Lyso_148 CE1_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e- NH1_Lyso_148 CE2_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e-01 4.476006e-02 3.895000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1270 NH1_Lyso_148 CZ_Lyso_161 1 5.339466e-04 5.057106e-07 ; 0.313377 1.409398e-01 2.169997e-02 2.822500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1271 NH1_Lyso_148 OH_Lyso_161 1 2.711715e-04 2.416541e-07 ; 0.310212 7.607361e-02 6.228372e-03 9.788000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1169 1272 -NH1_Lyso_148 O_Lyso_161 1 0.000000e+00 5.105789e-07 ; 0.299000 -5.105789e-07 9.489150e-04 2.498500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1169 1274 -NH1_Lyso_148 CB_Lyso_162 1 0.000000e+00 4.270742e-06 ; 0.356896 -4.270742e-06 5.000300e-04 7.858250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1169 1277 -NH1_Lyso_148 C_Lyso_162 1 0.000000e+00 1.752074e-06 ; 0.331357 -1.752074e-06 5.001175e-04 3.544750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1169 1282 -NH1_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1169 1283 -NH1_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1169 1284 +NH2_Lyso_148 N_Lyso_149 1 0.000000e+00 5.369743e-07 ; 0.300259 -5.369743e-07 0.000000e+00 5.986750e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1170 1173 +NH2_Lyso_148 CA_Lyso_149 1 0.000000e+00 3.546338e-06 ; 0.351411 -3.546338e-06 0.000000e+00 8.250550e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1174 +NH2_Lyso_148 CB_Lyso_149 1 0.000000e+00 3.852485e-06 ; 0.353844 -3.852485e-06 0.000000e+00 6.187845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1175 +NH2_Lyso_148 CG1_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1176 +NH2_Lyso_148 CG2_Lyso_149 1 0.000000e+00 3.011587e-06 ; 0.346657 -3.011587e-06 0.000000e+00 2.734847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1177 +NH2_Lyso_148 O_Lyso_149 1 0.000000e+00 6.408427e-07 ; 0.304716 -6.408427e-07 0.000000e+00 6.802707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1170 1179 +NH2_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.279295e-06 ; 0.356956 -4.279295e-06 0.000000e+00 8.655390e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1181 +NH2_Lyso_148 CB_Lyso_150 1 0.000000e+00 4.619581e-06 ; 0.359239 -4.619581e-06 0.000000e+00 9.090325e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1182 +NH2_Lyso_148 CG1_Lyso_150 1 0.000000e+00 3.903332e-06 ; 0.354231 -3.903332e-06 0.000000e+00 1.463353e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1170 1183 +NH2_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.389508e-06 ; 0.350089 -3.389508e-06 0.000000e+00 9.263162e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1184 +NH2_Lyso_148 CD_Lyso_150 1 0.000000e+00 5.416376e-06 ; 0.364034 -5.416376e-06 0.000000e+00 2.314533e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1185 +NH2_Lyso_148 CA_Lyso_151 1 0.000000e+00 7.754959e-06 ; 0.375087 -7.754959e-06 0.000000e+00 1.683192e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1189 +NH2_Lyso_148 CB_Lyso_151 1 0.000000e+00 4.316875e-06 ; 0.357216 -4.316875e-06 0.000000e+00 9.152952e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1190 +NH2_Lyso_148 OG1_Lyso_151 1 0.000000e+00 6.932105e-07 ; 0.306718 -6.932105e-07 0.000000e+00 1.946007e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1191 +NH2_Lyso_148 CG2_Lyso_151 1 0.000000e+00 3.239759e-06 ; 0.348773 -3.239759e-06 0.000000e+00 4.712965e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1192 +NH2_Lyso_148 CB_Lyso_152 1 0.000000e+00 8.731093e-06 ; 0.378811 -8.731093e-06 0.000000e+00 3.910932e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1197 +NH2_Lyso_148 OG1_Lyso_152 1 0.000000e+00 6.976166e-07 ; 0.306880 -6.976166e-07 0.000000e+00 2.032517e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1198 +NH2_Lyso_148 CG2_Lyso_152 1 0.000000e+00 3.180911e-06 ; 0.348241 -3.180911e-06 0.000000e+00 4.095750e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1199 NH2_Lyso_148 CA_Lyso_160 1 2.476321e-03 1.267644e-05 ; 0.415144 1.209362e-01 1.476693e-02 7.985500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1170 1259 NH2_Lyso_148 CB_Lyso_160 1 8.948661e-04 1.780641e-06 ; 0.354653 1.124294e-01 1.253714e-02 1.724025e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1170 1260 NH2_Lyso_148 C_Lyso_160 1 6.930759e-04 9.638928e-07 ; 0.334099 1.245870e-01 1.584163e-02 3.150000e-07 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1261 @@ -57360,18 +66137,17 @@ NH2_Lyso_148 CE1_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e- NH2_Lyso_148 CE2_Lyso_161 1 6.635304e-04 6.164046e-07 ; 0.312369 1.785648e-01 4.476006e-02 3.895000e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1270 NH2_Lyso_148 CZ_Lyso_161 1 5.339466e-04 5.057106e-07 ; 0.313377 1.409398e-01 2.169997e-02 2.822500e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1271 NH2_Lyso_148 OH_Lyso_161 1 2.711715e-04 2.416541e-07 ; 0.310212 7.607361e-02 6.228372e-03 9.788000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1170 1272 -NH2_Lyso_148 O_Lyso_161 1 0.000000e+00 5.105789e-07 ; 0.299000 -5.105789e-07 9.489150e-04 2.498500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1170 1274 -NH2_Lyso_148 CB_Lyso_162 1 0.000000e+00 4.270742e-06 ; 0.356896 -4.270742e-06 5.000300e-04 7.858250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1170 1277 -NH2_Lyso_148 C_Lyso_162 1 0.000000e+00 1.752074e-06 ; 0.331357 -1.752074e-06 5.001175e-04 3.544750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1170 1282 -NH2_Lyso_148 O1_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1170 1283 -NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e-07 5.001300e-04 5.221500e-05 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1170 1284 C_Lyso_148 CG1_Lyso_149 1 0.000000e+00 1.866916e-05 ; 0.403578 -1.866916e-05 1.000000e+00 9.960836e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1176 C_Lyso_148 CG2_Lyso_149 1 0.000000e+00 1.866916e-05 ; 0.403578 -1.866916e-05 1.000000e+00 9.960836e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1177 C_Lyso_148 O_Lyso_149 1 0.000000e+00 3.800551e-06 ; 0.353444 -3.800551e-06 1.000000e+00 9.576487e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1179 C_Lyso_148 N_Lyso_150 1 0.000000e+00 1.011912e-06 ; 0.316540 -1.011912e-06 9.999896e-01 9.830045e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1171 1180 C_Lyso_148 CA_Lyso_150 1 0.000000e+00 4.424623e-06 ; 0.357951 -4.424623e-06 1.000000e+00 8.770335e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1181 C_Lyso_148 CB_Lyso_150 1 0.000000e+00 1.803793e-05 ; 0.402422 -1.803793e-05 9.154516e-01 3.338998e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1182 + C_Lyso_148 CG1_Lyso_150 1 0.000000e+00 6.122438e-06 ; 0.367771 -6.122438e-06 0.000000e+00 2.538178e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1171 1183 + C_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.997206e-06 ; 0.354933 -3.997206e-06 0.000000e+00 1.150710e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1184 + C_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.509702e-06 ; 0.351107 -3.509702e-06 0.000000e+00 6.140301e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1185 C_Lyso_148 C_Lyso_150 1 3.506842e-03 1.639114e-05 ; 0.408898 1.875700e-01 9.824140e-01 2.659360e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1186 + C_Lyso_148 O_Lyso_150 1 0.000000e+00 4.576962e-07 ; 0.296288 -4.576962e-07 0.000000e+00 2.243231e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1187 C_Lyso_148 N_Lyso_151 1 2.247502e-03 3.925322e-06 ; 0.347026 3.217101e-01 1.000000e+00 2.048697e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1171 1188 C_Lyso_148 CA_Lyso_151 1 5.428841e-03 2.514860e-05 ; 0.408289 2.929817e-01 1.000000e+00 3.560900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1189 C_Lyso_148 CB_Lyso_151 1 4.199369e-03 1.494189e-05 ; 0.390724 2.950548e-01 1.000000e+00 3.421645e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1190 @@ -57385,10 +66161,6 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- C_Lyso_148 CG2_Lyso_152 1 3.502215e-03 1.871206e-05 ; 0.418116 1.638717e-01 3.373656e-02 1.697850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1199 C_Lyso_148 CA_Lyso_160 1 1.547603e-02 2.045804e-04 ; 0.486259 2.926812e-01 4.023076e-01 5.147500e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1259 C_Lyso_148 CB_Lyso_160 1 3.402624e-03 8.581439e-06 ; 0.368942 3.372934e-01 9.492518e-01 2.497000e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1171 1260 - C_Lyso_148 C_Lyso_160 1 0.000000e+00 5.108158e-06 ; 0.362261 -5.108158e-06 2.597500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1261 - C_Lyso_148 O_Lyso_160 1 0.000000e+00 9.606884e-07 ; 0.315173 -9.606884e-07 5.001275e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1171 1262 - C_Lyso_148 CA_Lyso_161 1 0.000000e+00 1.420793e-05 ; 0.394497 -1.420793e-05 8.071525e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1171 1264 - C_Lyso_148 CG_Lyso_161 1 0.000000e+00 5.229751e-06 ; 0.362972 -5.229751e-06 1.912500e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1266 C_Lyso_148 CD1_Lyso_161 1 5.641058e-03 2.803549e-05 ; 0.413103 2.837612e-01 3.388549e-01 8.090000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1267 C_Lyso_148 CD2_Lyso_161 1 5.641058e-03 2.803549e-05 ; 0.413103 2.837612e-01 3.388549e-01 8.090000e-06 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1268 C_Lyso_148 CE1_Lyso_161 1 2.716783e-03 5.500348e-06 ; 0.355677 3.354748e-01 9.166065e-01 2.499750e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1171 1269 @@ -57397,13 +66169,16 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- C_Lyso_148 OH_Lyso_161 1 2.616416e-03 5.413147e-06 ; 0.356964 3.161577e-01 6.320492e-01 2.499000e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1171 1272 O_Lyso_148 O_Lyso_148 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1172 O_Lyso_148 CB_Lyso_149 1 0.000000e+00 2.508942e-05 ; 0.413642 -2.508942e-05 9.999882e-01 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1175 - O_Lyso_148 CG1_Lyso_149 1 0.000000e+00 4.046087e-06 ; 0.355293 -4.046087e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1176 - O_Lyso_148 CG2_Lyso_149 1 0.000000e+00 4.046087e-06 ; 0.355293 -4.046087e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1177 + O_Lyso_148 CG1_Lyso_149 1 0.000000e+00 4.028668e-06 ; 0.355165 -4.028668e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1176 + O_Lyso_148 CG2_Lyso_149 1 0.000000e+00 4.028668e-06 ; 0.355165 -4.028668e-06 1.335735e-03 3.133130e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1177 O_Lyso_148 C_Lyso_149 1 0.000000e+00 5.337664e-07 ; 0.300109 -5.337664e-07 1.000000e+00 9.954402e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1178 O_Lyso_148 O_Lyso_149 1 0.000000e+00 1.597847e-06 ; 0.328822 -1.597847e-06 1.000000e+00 9.520007e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1179 O_Lyso_148 N_Lyso_150 1 0.000000e+00 2.163145e-06 ; 0.337228 -2.163145e-06 9.998913e-01 7.976689e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1172 1180 O_Lyso_148 CA_Lyso_150 1 0.000000e+00 5.132992e-06 ; 0.362408 -5.132992e-06 9.986019e-01 6.206790e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1181 O_Lyso_148 CB_Lyso_150 1 0.000000e+00 7.067515e-05 ; 0.450926 -7.067515e-05 2.367685e-02 3.605487e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1182 + O_Lyso_148 CG1_Lyso_150 1 0.000000e+00 4.589770e-06 ; 0.359045 -4.589770e-06 0.000000e+00 3.122862e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1172 1183 + O_Lyso_148 CG2_Lyso_150 1 0.000000e+00 3.126576e-06 ; 0.347741 -3.126576e-06 0.000000e+00 1.545072e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1184 + O_Lyso_148 CD_Lyso_150 1 0.000000e+00 3.629511e-06 ; 0.352090 -3.629511e-06 0.000000e+00 1.153125e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1185 O_Lyso_148 C_Lyso_150 1 1.969801e-03 4.594462e-06 ; 0.364168 2.111301e-01 9.230182e-01 1.587821e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1186 O_Lyso_148 O_Lyso_150 1 2.633350e-03 1.712978e-05 ; 0.432056 1.012058e-01 3.948472e-01 5.631899e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1187 O_Lyso_148 N_Lyso_151 1 7.551867e-04 4.712166e-07 ; 0.292322 3.025716e-01 9.995870e-01 2.959637e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1172 1188 @@ -57418,7 +66193,6 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 CB_Lyso_152 1 1.068107e-03 8.388626e-07 ; 0.303747 3.400000e-01 1.000000e+00 1.641025e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1197 O_Lyso_148 OG1_Lyso_152 1 2.729358e-04 5.477836e-08 ; 0.241968 3.399788e-01 9.995926e-01 8.980000e-05 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1172 1198 O_Lyso_148 CG2_Lyso_152 1 1.517429e-03 2.229170e-06 ; 0.337162 2.582341e-01 2.073408e-01 2.029925e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1199 - O_Lyso_148 C_Lyso_152 1 0.000000e+00 1.080485e-06 ; 0.318274 -1.080485e-06 1.938475e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1200 O_Lyso_148 O_Lyso_152 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1201 O_Lyso_148 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1206 O_Lyso_148 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1217 @@ -57431,9 +66205,7 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1172 1257 O_Lyso_148 CA_Lyso_160 1 8.310910e-03 5.747179e-05 ; 0.436483 3.004571e-01 4.672411e-01 4.330000e-06 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1259 O_Lyso_148 CB_Lyso_160 1 1.062884e-03 8.360684e-07 ; 0.303827 3.378078e-01 9.586936e-01 2.501500e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1172 1260 - O_Lyso_148 C_Lyso_160 1 0.000000e+00 1.028589e-06 ; 0.316971 -1.028589e-06 2.922625e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1261 O_Lyso_148 O_Lyso_160 1 1.547684e-03 5.011571e-06 ; 0.384635 1.194897e-01 1.436157e-02 0.000000e+00 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1172 1262 - O_Lyso_148 CA_Lyso_161 1 0.000000e+00 4.820876e-06 ; 0.360518 -4.820876e-06 5.035925e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1172 1264 O_Lyso_148 CD1_Lyso_161 1 2.847350e-03 7.714219e-06 ; 0.373372 2.627422e-01 2.261301e-01 6.345000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1267 O_Lyso_148 CD2_Lyso_161 1 2.847350e-03 7.714219e-06 ; 0.373372 2.627422e-01 2.261301e-01 6.345000e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1268 O_Lyso_148 CE1_Lyso_161 1 2.027768e-03 3.106048e-06 ; 0.339520 3.309544e-01 8.402459e-01 2.501500e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1172 1269 @@ -57445,17 +66217,18 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- O_Lyso_148 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1172 1284 N_Lyso_149 CA_Lyso_150 1 0.000000e+00 3.296449e-06 ; 0.349277 -3.296449e-06 9.999876e-01 9.999501e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1181 N_Lyso_149 CB_Lyso_150 1 2.591484e-03 2.253784e-05 ; 0.453483 7.449461e-02 9.737471e-01 2.322185e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1182 - N_Lyso_149 CG1_Lyso_150 1 0.000000e+00 4.385597e-06 ; 0.357686 -4.385597e-06 9.692000e-05 1.216384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1173 1183 + N_Lyso_149 CG1_Lyso_150 1 0.000000e+00 2.869018e-06 ; 0.345259 -2.869018e-06 9.692000e-05 1.216384e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1173 1183 + N_Lyso_149 CG2_Lyso_150 1 0.000000e+00 1.657482e-06 ; 0.329828 -1.657482e-06 0.000000e+00 4.282582e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1184 + N_Lyso_149 CD_Lyso_150 1 0.000000e+00 1.185242e-06 ; 0.320738 -1.185242e-06 0.000000e+00 1.098211e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1185 N_Lyso_149 C_Lyso_150 1 2.950500e-03 1.460496e-05 ; 0.412826 1.490152e-01 3.950336e-01 2.245526e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1186 + N_Lyso_149 O_Lyso_150 1 0.000000e+00 1.610175e-07 ; 0.271585 -1.610175e-07 0.000000e+00 8.276147e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1173 1187 N_Lyso_149 N_Lyso_151 1 4.196901e-03 1.396095e-05 ; 0.386365 3.154150e-01 6.230802e-01 7.818950e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1173 1188 N_Lyso_149 CA_Lyso_151 1 1.326011e-02 1.425193e-04 ; 0.469773 3.084328e-01 5.447458e-01 2.789525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1189 N_Lyso_149 CB_Lyso_151 1 1.222897e-02 1.327853e-04 ; 0.470573 2.815590e-01 3.247955e-01 3.731025e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1190 - N_Lyso_149 OG1_Lyso_151 1 0.000000e+00 7.729739e-07 ; 0.309514 -7.729739e-07 4.854650e-04 1.143025e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1173 1191 N_Lyso_149 N_Lyso_152 1 2.032299e-03 8.117578e-06 ; 0.398327 1.272005e-01 1.665868e-02 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1173 1195 N_Lyso_149 CA_Lyso_152 1 1.181835e-02 1.366648e-04 ; 0.475536 2.555036e-01 1.967280e-01 1.015000e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1196 N_Lyso_149 CB_Lyso_152 1 9.329110e-03 6.407484e-05 ; 0.435988 3.395728e-01 9.918134e-01 5.106750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1173 1197 N_Lyso_149 OG1_Lyso_152 1 3.004809e-03 7.676279e-06 ; 0.369734 2.940511e-01 4.130539e-01 1.463000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1173 1198 - N_Lyso_149 CG2_Lyso_152 1 0.000000e+00 2.877907e-06 ; 0.345348 -2.877907e-06 1.044248e-03 9.733250e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1199 N_Lyso_149 CB_Lyso_160 1 2.421893e-03 1.727211e-05 ; 0.438731 8.489938e-02 7.381272e-03 0.000000e+00 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1173 1260 N_Lyso_149 CE1_Lyso_161 1 3.630896e-03 1.057526e-05 ; 0.377902 3.116568e-01 5.796107e-01 2.469250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1269 N_Lyso_149 CE2_Lyso_161 1 3.630896e-03 1.057526e-05 ; 0.377902 3.116568e-01 5.796107e-01 2.469250e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1173 1270 @@ -57471,7 +66244,9 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- CA_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.083635e-05 ; 0.407288 -2.083635e-05 1.000000e+00 5.064176e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1189 CA_Lyso_149 CB_Lyso_151 1 8.581135e-03 1.990145e-04 ; 0.534019 9.250064e-02 9.864236e-01 1.663559e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1190 CA_Lyso_149 OG1_Lyso_151 1 0.000000e+00 2.958400e-06 ; 0.346142 -2.958400e-06 2.406557e-03 3.572221e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1174 1191 + CA_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.803324e-05 ; 0.402414 -1.803324e-05 0.000000e+00 9.966129e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1174 1192 CA_Lyso_149 C_Lyso_151 1 1.186741e-02 1.590002e-04 ; 0.487349 2.214392e-01 8.077445e-01 1.139497e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1174 1193 + CA_Lyso_149 O_Lyso_151 1 0.000000e+00 2.086075e-06 ; 0.336210 -2.086075e-06 0.000000e+00 1.943679e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1174 1194 CA_Lyso_149 N_Lyso_152 1 6.052253e-03 2.693365e-05 ; 0.405567 3.400000e-01 1.000000e+00 6.151100e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1174 1195 CA_Lyso_149 CA_Lyso_152 1 9.783445e-03 8.029072e-05 ; 0.449120 2.980288e-01 9.999946e-01 3.231315e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1196 CA_Lyso_149 CB_Lyso_152 1 3.839457e-03 1.289558e-05 ; 0.386986 2.857846e-01 1.000000e+00 4.089835e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1174 1197 @@ -57491,19 +66266,23 @@ NH2_Lyso_148 O2_Lyso_162 1 0.000000e+00 4.513393e-07 ; 0.295943 -4.513393e- CB_Lyso_149 CA_Lyso_150 1 0.000000e+00 5.030032e-05 ; 0.438326 -5.030032e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1181 CB_Lyso_149 CB_Lyso_150 1 0.000000e+00 3.533804e-05 ; 0.425618 -3.533804e-05 1.000000e+00 9.988679e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1182 CB_Lyso_149 CG1_Lyso_150 1 0.000000e+00 2.249872e-05 ; 0.409902 -2.249872e-05 9.491079e-01 4.488505e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1175 1183 - CB_Lyso_149 CG2_Lyso_150 1 0.000000e+00 2.230106e-05 ; 0.409600 -2.230106e-05 5.738800e-04 1.206454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1184 + CB_Lyso_149 CG2_Lyso_150 1 0.000000e+00 1.896090e-05 ; 0.404099 -1.896090e-05 5.738800e-04 1.206454e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1184 CB_Lyso_149 CD_Lyso_150 1 4.021676e-03 4.135080e-05 ; 0.466315 9.778454e-02 2.409338e-01 3.670414e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1185 CB_Lyso_149 C_Lyso_150 1 0.000000e+00 5.074574e-05 ; 0.438648 -5.074574e-05 7.594638e-01 8.995763e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1186 - CB_Lyso_149 N_Lyso_151 1 0.000000e+00 7.291078e-06 ; 0.373164 -7.291078e-06 9.283125e-04 1.797798e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1188 - CB_Lyso_149 CA_Lyso_151 1 0.000000e+00 7.781242e-05 ; 0.454556 -7.781242e-05 2.820775e-04 3.407230e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1189 - CB_Lyso_149 N_Lyso_152 1 0.000000e+00 1.303640e-05 ; 0.391679 -1.303640e-05 2.106000e-05 2.355180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1195 + CB_Lyso_149 O_Lyso_150 1 0.000000e+00 4.518189e-06 ; 0.358575 -4.518189e-06 0.000000e+00 5.080232e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1175 1187 + CB_Lyso_149 N_Lyso_151 1 0.000000e+00 6.782051e-06 ; 0.370920 -6.782051e-06 9.283125e-04 1.797798e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1188 + CB_Lyso_149 CA_Lyso_151 1 0.000000e+00 6.147151e-05 ; 0.445714 -6.147151e-05 2.820775e-04 3.407230e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1189 + CB_Lyso_149 CB_Lyso_151 1 0.000000e+00 5.883617e-05 ; 0.444089 -5.883617e-05 0.000000e+00 1.683460e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1190 + CB_Lyso_149 OG1_Lyso_151 1 0.000000e+00 6.406300e-06 ; 0.369162 -6.406300e-06 0.000000e+00 5.664084e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1175 1191 + CB_Lyso_149 CG2_Lyso_151 1 0.000000e+00 2.394921e-05 ; 0.412041 -2.394921e-05 0.000000e+00 1.210746e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1192 + CB_Lyso_149 C_Lyso_151 1 0.000000e+00 7.432817e-06 ; 0.373763 -7.432817e-06 0.000000e+00 2.805055e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1193 + CB_Lyso_149 O_Lyso_151 1 0.000000e+00 5.148524e-06 ; 0.362499 -5.148524e-06 0.000000e+00 3.879699e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1175 1194 + CB_Lyso_149 N_Lyso_152 1 0.000000e+00 8.143897e-06 ; 0.376619 -8.143897e-06 2.106000e-05 2.355180e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1175 1195 CB_Lyso_149 CA_Lyso_152 1 2.638214e-02 8.237391e-04 ; 0.561151 2.112372e-01 6.407245e-01 1.099938e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1196 CB_Lyso_149 CB_Lyso_152 1 1.515512e-02 2.282740e-04 ; 0.496954 2.515372e-01 9.995002e-01 7.901205e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1175 1197 CB_Lyso_149 OG1_Lyso_152 1 4.315222e-03 2.428557e-05 ; 0.421752 1.916894e-01 1.468753e-01 3.672870e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1175 1198 CB_Lyso_149 CG2_Lyso_152 1 0.000000e+00 1.703485e-04 ; 0.485227 -1.703485e-04 1.014655e-02 6.539930e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1199 CB_Lyso_149 CB_Lyso_153 1 1.172640e-02 2.355850e-04 ; 0.521391 1.459224e-01 4.237318e-02 2.556360e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1175 1204 - CB_Lyso_149 CD1_Lyso_161 1 0.000000e+00 1.670608e-05 ; 0.399858 -1.670608e-05 2.307350e-04 4.996750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1267 - CB_Lyso_149 CD2_Lyso_161 1 0.000000e+00 1.670608e-05 ; 0.399858 -1.670608e-05 2.307350e-04 4.996750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1268 CB_Lyso_149 CE1_Lyso_161 1 1.246949e-02 1.390723e-04 ; 0.472678 2.795098e-01 3.122374e-01 1.039150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1269 CB_Lyso_149 CE2_Lyso_161 1 1.246949e-02 1.390723e-04 ; 0.472678 2.795098e-01 3.122374e-01 1.039150e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1270 CB_Lyso_149 CZ_Lyso_161 1 1.439725e-02 1.878210e-04 ; 0.485189 2.759021e-01 2.912968e-01 1.076025e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1175 1271 @@ -57513,13 +66292,22 @@ CG1_Lyso_149 N_Lyso_150 1 0.000000e+00 5.347256e-06 ; 0.363645 -5.347256e- CG1_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.680686e-05 ; 0.415930 -2.680686e-05 9.965546e-01 7.688767e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1181 CG1_Lyso_149 CB_Lyso_150 1 0.000000e+00 1.849418e-05 ; 0.403261 -1.849418e-05 3.498290e-03 1.834305e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1182 CG1_Lyso_149 CG1_Lyso_150 1 3.377398e-03 2.904236e-05 ; 0.452628 9.819117e-02 6.418235e-01 9.701408e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1176 1183 +CG1_Lyso_149 CG2_Lyso_150 1 0.000000e+00 7.945916e-06 ; 0.375848 -7.945916e-06 0.000000e+00 2.947575e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1184 CG1_Lyso_149 CD_Lyso_150 1 2.300645e-03 9.876698e-06 ; 0.403144 1.339762e-01 2.192830e-01 1.664830e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1185 -CG1_Lyso_149 C_Lyso_150 1 0.000000e+00 7.811457e-06 ; 0.375314 -7.811457e-06 5.199250e-05 4.253688e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1186 +CG1_Lyso_149 C_Lyso_150 1 0.000000e+00 4.735100e-06 ; 0.359979 -4.735100e-06 0.000000e+00 2.428534e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1186 +CG1_Lyso_149 O_Lyso_150 1 0.000000e+00 2.833586e-06 ; 0.344901 -2.833586e-06 0.000000e+00 1.666115e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1176 1187 +CG1_Lyso_149 N_Lyso_151 1 0.000000e+00 2.498333e-06 ; 0.341301 -2.498333e-06 0.000000e+00 5.550747e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1188 +CG1_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.007948e-05 ; 0.406034 -2.007948e-05 0.000000e+00 1.239264e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1189 +CG1_Lyso_149 CB_Lyso_151 1 0.000000e+00 2.268524e-05 ; 0.410184 -2.268524e-05 0.000000e+00 7.609934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1190 +CG1_Lyso_149 OG1_Lyso_151 1 0.000000e+00 4.954165e-06 ; 0.361338 -4.954165e-06 0.000000e+00 3.051306e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1176 1191 +CG1_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.342815e-05 ; 0.392646 -1.342815e-05 0.000000e+00 6.236522e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1192 +CG1_Lyso_149 C_Lyso_151 1 0.000000e+00 2.767100e-06 ; 0.344219 -2.767100e-06 0.000000e+00 1.490759e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1193 +CG1_Lyso_149 O_Lyso_151 1 0.000000e+00 3.819785e-06 ; 0.353593 -3.819785e-06 0.000000e+00 2.193219e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1176 1194 +CG1_Lyso_149 N_Lyso_152 1 0.000000e+00 2.867235e-06 ; 0.345241 -2.867235e-06 0.000000e+00 1.938205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1195 CG1_Lyso_149 CA_Lyso_152 1 0.000000e+00 9.351592e-06 ; 0.380984 -9.351592e-06 4.821577e-03 8.867550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1196 CG1_Lyso_149 CB_Lyso_152 1 1.461080e-02 2.319767e-04 ; 0.501335 2.300613e-01 6.252766e-01 7.472330e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1197 CG1_Lyso_149 OG1_Lyso_152 1 1.569733e-03 7.008377e-06 ; 0.405787 8.789704e-02 2.007693e-02 3.699510e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1176 1198 -CG1_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.248265e-06 ; 0.380632 -9.248265e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1199 -CG1_Lyso_149 N_Lyso_153 1 0.000000e+00 4.582381e-06 ; 0.358997 -4.582381e-06 1.791250e-05 3.257925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1176 1202 +CG1_Lyso_149 CG2_Lyso_152 1 0.000000e+00 8.218799e-06 ; 0.376907 -8.218799e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1199 CG1_Lyso_149 CA_Lyso_153 1 1.290559e-02 2.602201e-04 ; 0.521708 1.600128e-01 3.704092e-02 1.703960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1176 1203 CG1_Lyso_149 CB_Lyso_153 1 9.708885e-03 9.857782e-05 ; 0.465338 2.390559e-01 3.113779e-01 3.129712e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1176 1204 CG1_Lyso_149 CE1_Lyso_161 1 5.128299e-03 2.196889e-05 ; 0.403001 2.992806e-01 4.567818e-01 1.249350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1176 1269 @@ -57531,13 +66319,22 @@ CG2_Lyso_149 N_Lyso_150 1 0.000000e+00 5.347256e-06 ; 0.363645 -5.347256e- CG2_Lyso_149 CA_Lyso_150 1 0.000000e+00 2.680686e-05 ; 0.415930 -2.680686e-05 9.965546e-01 7.688767e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1181 CG2_Lyso_149 CB_Lyso_150 1 0.000000e+00 1.849418e-05 ; 0.403261 -1.849418e-05 3.498290e-03 1.834305e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1182 CG2_Lyso_149 CG1_Lyso_150 1 3.377398e-03 2.904236e-05 ; 0.452628 9.819117e-02 6.418235e-01 9.701408e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1177 1183 +CG2_Lyso_149 CG2_Lyso_150 1 0.000000e+00 7.945916e-06 ; 0.375848 -7.945916e-06 0.000000e+00 2.947575e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1184 CG2_Lyso_149 CD_Lyso_150 1 2.300645e-03 9.876698e-06 ; 0.403144 1.339762e-01 2.192830e-01 1.664830e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1185 -CG2_Lyso_149 C_Lyso_150 1 0.000000e+00 7.811457e-06 ; 0.375314 -7.811457e-06 5.199250e-05 4.253688e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1186 +CG2_Lyso_149 C_Lyso_150 1 0.000000e+00 4.735100e-06 ; 0.359979 -4.735100e-06 0.000000e+00 2.428534e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1186 +CG2_Lyso_149 O_Lyso_150 1 0.000000e+00 2.833586e-06 ; 0.344901 -2.833586e-06 0.000000e+00 1.666115e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1177 1187 +CG2_Lyso_149 N_Lyso_151 1 0.000000e+00 2.498333e-06 ; 0.341301 -2.498333e-06 0.000000e+00 5.550747e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1188 +CG2_Lyso_149 CA_Lyso_151 1 0.000000e+00 2.007948e-05 ; 0.406034 -2.007948e-05 0.000000e+00 1.239264e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1189 +CG2_Lyso_149 CB_Lyso_151 1 0.000000e+00 2.268524e-05 ; 0.410184 -2.268524e-05 0.000000e+00 7.609934e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1190 +CG2_Lyso_149 OG1_Lyso_151 1 0.000000e+00 4.954165e-06 ; 0.361338 -4.954165e-06 0.000000e+00 3.051306e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1177 1191 +CG2_Lyso_149 CG2_Lyso_151 1 0.000000e+00 1.342815e-05 ; 0.392646 -1.342815e-05 0.000000e+00 6.236522e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1192 +CG2_Lyso_149 C_Lyso_151 1 0.000000e+00 2.767100e-06 ; 0.344219 -2.767100e-06 0.000000e+00 1.490759e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1193 +CG2_Lyso_149 O_Lyso_151 1 0.000000e+00 3.819785e-06 ; 0.353593 -3.819785e-06 0.000000e+00 2.193219e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1177 1194 +CG2_Lyso_149 N_Lyso_152 1 0.000000e+00 2.867235e-06 ; 0.345241 -2.867235e-06 0.000000e+00 1.938205e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1195 CG2_Lyso_149 CA_Lyso_152 1 0.000000e+00 9.351592e-06 ; 0.380984 -9.351592e-06 4.821577e-03 8.867550e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1196 CG2_Lyso_149 CB_Lyso_152 1 1.461080e-02 2.319767e-04 ; 0.501335 2.300613e-01 6.252766e-01 7.472330e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1197 CG2_Lyso_149 OG1_Lyso_152 1 1.569733e-03 7.008377e-06 ; 0.405787 8.789704e-02 2.007693e-02 3.699510e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1177 1198 -CG2_Lyso_149 CG2_Lyso_152 1 0.000000e+00 9.248265e-06 ; 0.380632 -9.248265e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1199 -CG2_Lyso_149 N_Lyso_153 1 0.000000e+00 4.582381e-06 ; 0.358997 -4.582381e-06 1.791250e-05 3.257925e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1177 1202 +CG2_Lyso_149 CG2_Lyso_152 1 0.000000e+00 8.218799e-06 ; 0.376907 -8.218799e-06 6.581525e-04 8.492535e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1199 CG2_Lyso_149 CA_Lyso_153 1 1.290559e-02 2.602201e-04 ; 0.521708 1.600128e-01 3.704092e-02 1.703960e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1177 1203 CG2_Lyso_149 CB_Lyso_153 1 9.708885e-03 9.857782e-05 ; 0.465338 2.390559e-01 3.113779e-01 3.129712e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1177 1204 CG2_Lyso_149 CE1_Lyso_161 1 5.128299e-03 2.196889e-05 ; 0.403001 2.992806e-01 4.567818e-01 1.249350e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1177 1269 @@ -57551,7 +66348,10 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- C_Lyso_149 N_Lyso_151 1 0.000000e+00 8.288015e-07 ; 0.311318 -8.288015e-07 1.000000e+00 9.873600e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1178 1188 C_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.320102e-06 ; 0.357238 -4.320102e-06 9.999827e-01 9.050246e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1189 C_Lyso_149 CB_Lyso_151 1 0.000000e+00 1.620704e-05 ; 0.398849 -1.620704e-05 9.602173e-01 3.465232e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1190 + C_Lyso_149 OG1_Lyso_151 1 0.000000e+00 7.864393e-07 ; 0.309960 -7.864393e-07 0.000000e+00 5.200143e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1178 1191 + C_Lyso_149 CG2_Lyso_151 1 0.000000e+00 4.195975e-06 ; 0.356371 -4.195975e-06 0.000000e+00 1.719153e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1178 1192 C_Lyso_149 C_Lyso_151 1 3.561270e-03 1.592345e-05 ; 0.405887 1.991190e-01 9.941762e-01 2.154923e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1178 1193 + C_Lyso_149 O_Lyso_151 1 0.000000e+00 4.467440e-07 ; 0.295691 -4.467440e-07 0.000000e+00 2.008098e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1178 1194 C_Lyso_149 N_Lyso_152 1 1.979566e-03 2.975424e-06 ; 0.338452 3.292541e-01 1.000000e+00 1.771875e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1178 1195 C_Lyso_149 CA_Lyso_152 1 4.808443e-03 1.878719e-05 ; 0.396865 3.076714e-01 9.999753e-01 2.684035e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1196 C_Lyso_149 CB_Lyso_152 1 3.307637e-03 9.147334e-06 ; 0.374653 2.990069e-01 9.999980e-01 3.171080e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1178 1197 @@ -57564,12 +66364,15 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- O_Lyso_149 O_Lyso_149 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1179 O_Lyso_149 CB_Lyso_150 1 0.000000e+00 2.632603e-05 ; 0.415303 -2.632603e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1182 O_Lyso_149 CG1_Lyso_150 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 3.295230e-01 4.928784e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1179 1183 + O_Lyso_149 CG2_Lyso_150 1 0.000000e+00 4.356113e-06 ; 0.357485 -4.356113e-06 0.000000e+00 2.417276e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1184 O_Lyso_149 CD_Lyso_150 1 0.000000e+00 2.308931e-05 ; 0.410788 -2.308931e-05 1.628849e-01 1.238935e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1185 O_Lyso_149 C_Lyso_150 1 0.000000e+00 4.551987e-07 ; 0.296153 -4.551987e-07 1.000000e+00 9.952819e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1186 O_Lyso_149 O_Lyso_150 1 0.000000e+00 1.508723e-06 ; 0.327253 -1.508723e-06 9.999960e-01 9.550660e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1179 1187 O_Lyso_149 N_Lyso_151 1 0.000000e+00 1.895733e-06 ; 0.333540 -1.895733e-06 1.000000e+00 8.243541e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1188 O_Lyso_149 CA_Lyso_151 1 0.000000e+00 4.515871e-06 ; 0.358560 -4.515871e-06 1.000000e+00 6.593842e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1189 O_Lyso_149 CB_Lyso_151 1 0.000000e+00 4.581758e-05 ; 0.434930 -4.581758e-05 9.364593e-02 3.822270e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1190 + O_Lyso_149 OG1_Lyso_151 1 0.000000e+00 8.292447e-07 ; 0.311332 -8.292447e-07 0.000000e+00 1.073850e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1179 1191 + O_Lyso_149 CG2_Lyso_151 1 0.000000e+00 3.277047e-06 ; 0.349106 -3.277047e-06 0.000000e+00 2.509110e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1192 O_Lyso_149 C_Lyso_151 1 1.835742e-03 3.677071e-06 ; 0.355044 2.291191e-01 9.771563e-01 1.189110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1193 O_Lyso_149 O_Lyso_151 1 3.285004e-03 2.039377e-05 ; 0.428707 1.322861e-01 5.948397e-01 4.665395e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1179 1194 O_Lyso_149 N_Lyso_152 1 5.568868e-04 2.473923e-07 ; 0.276229 3.133918e-01 1.000000e+00 2.404325e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1195 @@ -57582,7 +66385,6 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- O_Lyso_149 N_Lyso_153 1 3.660600e-04 9.852933e-08 ; 0.254099 3.400000e-01 1.000000e+00 1.013925e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1179 1202 O_Lyso_149 CA_Lyso_153 1 2.135006e-03 3.351669e-06 ; 0.340913 3.399986e-01 9.999727e-01 1.970225e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1179 1203 O_Lyso_149 CB_Lyso_153 1 1.132485e-03 9.430482e-07 ; 0.306726 3.399940e-01 9.998850e-01 2.403025e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1179 1204 - O_Lyso_149 C_Lyso_153 1 0.000000e+00 1.150734e-06 ; 0.319949 -1.150734e-06 1.111950e-04 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1179 1205 O_Lyso_149 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1206 O_Lyso_149 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1217 O_Lyso_149 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1179 1224 @@ -57599,7 +66401,10 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- N_Lyso_150 CD_Lyso_150 1 0.000000e+00 5.171219e-06 ; 0.362632 -5.171219e-06 9.999703e-01 9.401854e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1180 1185 N_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.491463e-06 ; 0.350954 -3.491463e-06 9.999721e-01 9.999564e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1189 N_Lyso_150 CB_Lyso_151 1 2.729452e-03 2.420203e-05 ; 0.454949 7.695541e-02 9.731843e-01 2.213507e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1190 + N_Lyso_150 OG1_Lyso_151 1 0.000000e+00 3.077613e-07 ; 0.286649 -3.077613e-07 0.000000e+00 1.803076e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1180 1191 + N_Lyso_150 CG2_Lyso_151 1 0.000000e+00 1.771964e-06 ; 0.331669 -1.771964e-06 0.000000e+00 5.643328e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1180 1192 N_Lyso_150 C_Lyso_151 1 3.148488e-03 1.577485e-05 ; 0.413660 1.571010e-01 3.968197e-01 1.930655e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1180 1193 + N_Lyso_150 O_Lyso_151 1 0.000000e+00 1.655042e-07 ; 0.272208 -1.655042e-07 0.000000e+00 8.554250e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1180 1194 N_Lyso_150 N_Lyso_152 1 4.149654e-03 1.318929e-05 ; 0.383444 3.263941e-01 7.696539e-01 9.803625e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1180 1195 N_Lyso_150 CA_Lyso_152 1 1.337738e-02 1.371146e-04 ; 0.466071 3.262863e-01 7.680591e-01 3.117275e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1196 N_Lyso_150 CB_Lyso_152 1 1.312271e-02 1.354961e-04 ; 0.466642 3.177314e-01 6.514810e-01 5.591825e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1180 1197 @@ -57615,7 +66420,9 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- CA_Lyso_150 CA_Lyso_152 1 0.000000e+00 1.784606e-05 ; 0.402064 -1.784606e-05 9.999962e-01 4.790747e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1196 CA_Lyso_150 CB_Lyso_152 1 7.197870e-03 1.433168e-04 ; 0.520614 9.037556e-02 9.996135e-01 1.756168e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1197 CA_Lyso_150 OG1_Lyso_152 1 0.000000e+00 4.378068e-05 ; 0.433285 -4.378068e-05 9.601997e-03 4.333177e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1181 1198 + CA_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.788899e-05 ; 0.402145 -1.788899e-05 0.000000e+00 9.373585e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1181 1199 CA_Lyso_150 C_Lyso_152 1 1.167543e-02 1.462413e-04 ; 0.481910 2.330320e-01 8.702313e-01 9.821832e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1181 1200 + CA_Lyso_150 O_Lyso_152 1 0.000000e+00 1.871570e-06 ; 0.333184 -1.871570e-06 0.000000e+00 1.472576e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1181 1201 CA_Lyso_150 N_Lyso_153 1 5.158276e-03 2.148146e-05 ; 0.401107 3.096602e-01 9.999819e-01 2.583275e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1181 1202 CA_Lyso_150 CA_Lyso_153 1 8.382691e-03 6.756061e-05 ; 0.447767 2.600240e-01 1.000000e+00 6.714088e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1181 1203 CA_Lyso_150 CB_Lyso_153 1 3.648475e-03 1.222403e-05 ; 0.386827 2.722378e-01 9.999986e-01 5.307815e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1181 1204 @@ -57632,44 +66439,63 @@ CG2_Lyso_149 OH_Lyso_161 1 9.843710e-04 7.224325e-07 ; 0.300335 3.353207e- CB_Lyso_150 OG1_Lyso_151 1 3.408144e-03 2.724812e-05 ; 0.447167 1.065711e-01 5.397593e-01 6.943661e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1182 1191 CB_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.987363e-05 ; 0.444737 -5.987363e-05 4.138920e-02 1.885368e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1192 CB_Lyso_150 C_Lyso_151 1 0.000000e+00 4.560488e-05 ; 0.434761 -4.560488e-05 7.954443e-01 9.092623e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1193 + CB_Lyso_150 O_Lyso_151 1 0.000000e+00 4.534261e-06 ; 0.358681 -4.534261e-06 0.000000e+00 5.379215e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1182 1194 CB_Lyso_150 N_Lyso_152 1 0.000000e+00 5.440387e-06 ; 0.364169 -5.440387e-06 4.783660e-03 1.712917e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1195 CB_Lyso_150 CA_Lyso_152 1 0.000000e+00 5.573250e-05 ; 0.442088 -5.573250e-05 2.372882e-03 3.031882e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1196 - CB_Lyso_150 N_Lyso_153 1 0.000000e+00 9.124497e-06 ; 0.380205 -9.124497e-06 1.195708e-03 4.558705e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1202 + CB_Lyso_150 CB_Lyso_152 1 0.000000e+00 6.094561e-05 ; 0.445395 -6.094561e-05 0.000000e+00 1.666706e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1197 + CB_Lyso_150 OG1_Lyso_152 1 0.000000e+00 6.694601e-06 ; 0.370519 -6.694601e-06 0.000000e+00 6.515721e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1182 1198 + CB_Lyso_150 CG2_Lyso_152 1 0.000000e+00 2.349539e-05 ; 0.411385 -2.349539e-05 0.000000e+00 1.089565e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1199 + CB_Lyso_150 C_Lyso_152 1 0.000000e+00 6.924765e-06 ; 0.371564 -6.924765e-06 0.000000e+00 2.507828e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1200 + CB_Lyso_150 O_Lyso_152 1 0.000000e+00 3.848284e-06 ; 0.353812 -3.848284e-06 0.000000e+00 3.230359e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1182 1201 + CB_Lyso_150 N_Lyso_153 1 0.000000e+00 8.908543e-06 ; 0.379447 -8.908543e-06 1.195708e-03 4.558705e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1202 CB_Lyso_150 CA_Lyso_153 1 2.358059e-02 6.925637e-04 ; 0.555458 2.007194e-01 6.280599e-01 1.320062e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1203 CB_Lyso_150 CB_Lyso_153 1 1.219167e-02 1.621710e-04 ; 0.486764 2.291358e-01 7.719587e-01 9.391022e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1182 1204 - CB_Lyso_150 N_Lyso_154 1 0.000000e+00 1.815434e-05 ; 0.402638 -1.815434e-05 1.550000e-07 2.587000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1207 CB_Lyso_150 CA_Lyso_154 1 2.075590e-02 7.278674e-04 ; 0.572117 1.479691e-01 2.484294e-02 3.825225e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1182 1208 CB_Lyso_150 CB_Lyso_154 1 2.469460e-02 5.432904e-04 ; 0.529344 2.806158e-01 3.189539e-01 5.974750e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1209 CB_Lyso_150 CG_Lyso_154 1 1.030441e-02 1.761191e-04 ; 0.507533 1.507231e-01 2.619501e-02 1.152045e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1210 CB_Lyso_150 CD_Lyso_154 1 8.911951e-03 1.373104e-04 ; 0.498833 1.446046e-01 3.181149e-02 1.968462e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1182 1211 - CB_Lyso_150 NE_Lyso_154 1 0.000000e+00 8.904484e-06 ; 0.379432 -8.904484e-06 4.570250e-04 6.717925e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1212 CB_Lyso_150 CZ_Lyso_154 1 4.916510e-03 6.489158e-05 ; 0.486133 9.312485e-02 9.641070e-03 1.606510e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1182 1213 CB_Lyso_150 NH1_Lyso_154 1 5.356040e-03 4.314608e-05 ; 0.447730 1.662211e-01 3.529677e-02 1.434255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1214 CB_Lyso_150 NH2_Lyso_154 1 5.356040e-03 4.314608e-05 ; 0.447730 1.662211e-01 3.529677e-02 1.434255e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1182 1215 CG1_Lyso_150 O_Lyso_150 1 0.000000e+00 1.394032e-05 ; 0.393873 -1.394032e-05 9.949257e-01 9.826912e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1187 CG1_Lyso_150 N_Lyso_151 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 9.992201e-01 9.864271e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1188 CG1_Lyso_150 CA_Lyso_151 1 0.000000e+00 3.147400e-04 ; 0.510696 -3.147400e-04 5.408019e-01 6.672879e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1189 -CG1_Lyso_150 CB_Lyso_151 1 0.000000e+00 4.423045e-05 ; 0.433654 -4.423045e-05 6.633250e-05 1.918327e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1190 -CG1_Lyso_150 N_Lyso_153 1 0.000000e+00 7.368859e-06 ; 0.373494 -7.368859e-06 3.407500e-06 2.436190e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1202 +CG1_Lyso_150 CB_Lyso_151 1 0.000000e+00 2.926169e-05 ; 0.418978 -2.926169e-05 6.633250e-05 1.918327e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1190 +CG1_Lyso_150 OG1_Lyso_151 1 0.000000e+00 2.693154e-06 ; 0.343443 -2.693154e-06 0.000000e+00 3.618116e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1183 1191 +CG1_Lyso_150 CG2_Lyso_151 1 0.000000e+00 1.180355e-05 ; 0.388449 -1.180355e-05 0.000000e+00 4.026102e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1192 +CG1_Lyso_150 C_Lyso_151 1 0.000000e+00 6.386028e-06 ; 0.369065 -6.386028e-06 0.000000e+00 2.313559e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1193 +CG1_Lyso_150 O_Lyso_151 1 0.000000e+00 3.886257e-06 ; 0.354101 -3.886257e-06 0.000000e+00 1.718880e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1194 +CG1_Lyso_150 N_Lyso_152 1 0.000000e+00 2.937541e-06 ; 0.345938 -2.937541e-06 0.000000e+00 4.900044e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1195 +CG1_Lyso_150 CA_Lyso_152 1 0.000000e+00 2.622782e-05 ; 0.415174 -2.622782e-05 0.000000e+00 1.136043e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1196 +CG1_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.070106e-05 ; 0.420658 -3.070106e-05 0.000000e+00 6.806529e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1197 +CG1_Lyso_150 OG1_Lyso_152 1 0.000000e+00 5.068152e-06 ; 0.362024 -5.068152e-06 0.000000e+00 2.894145e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1183 1198 +CG1_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.527906e-05 ; 0.396894 -1.527906e-05 0.000000e+00 4.958267e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1199 +CG1_Lyso_150 C_Lyso_152 1 0.000000e+00 3.296981e-06 ; 0.349282 -3.296981e-06 0.000000e+00 1.182916e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1200 +CG1_Lyso_150 O_Lyso_152 1 0.000000e+00 2.760923e-06 ; 0.344155 -2.760923e-06 0.000000e+00 1.593366e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1183 1201 +CG1_Lyso_150 N_Lyso_153 1 0.000000e+00 3.971167e-06 ; 0.354740 -3.971167e-06 3.407500e-06 2.436190e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1202 CG1_Lyso_150 CA_Lyso_153 1 5.979473e-03 1.122072e-04 ; 0.515497 7.966090e-02 3.840734e-02 8.292592e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1203 CG1_Lyso_150 CB_Lyso_153 1 4.811308e-03 3.475982e-05 ; 0.439679 1.664902e-01 1.738367e-01 7.059717e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1183 1204 -CG1_Lyso_150 C_Lyso_153 1 0.000000e+00 1.289623e-05 ; 0.391326 -1.289623e-05 1.640000e-06 1.871750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1205 CG1_Lyso_150 CA_Lyso_154 1 7.832199e-03 1.829051e-04 ; 0.534635 8.384584e-02 7.233140e-03 4.309350e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1183 1208 CG1_Lyso_150 CB_Lyso_154 1 6.613440e-03 9.000609e-05 ; 0.488623 1.214851e-01 1.492371e-02 4.743150e-04 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1209 -CG1_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.639473e-05 ; 0.399232 -1.639473e-05 1.015757e-03 1.523002e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1211 -CG1_Lyso_150 CZ_Lyso_154 1 0.000000e+00 1.205260e-05 ; 0.389126 -1.205260e-05 3.920000e-06 1.150398e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1183 1213 -CG1_Lyso_150 NH1_Lyso_154 1 0.000000e+00 4.558202e-06 ; 0.358839 -4.558202e-06 5.000725e-04 2.403555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1214 -CG1_Lyso_150 NH2_Lyso_154 1 0.000000e+00 4.558202e-06 ; 0.358839 -4.558202e-06 5.000725e-04 2.403555e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1183 1215 +CG1_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.556969e-05 ; 0.397518 -1.556969e-05 1.015757e-03 1.523002e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1183 1211 CG2_Lyso_150 O_Lyso_150 1 0.000000e+00 2.483587e-06 ; 0.341133 -2.483587e-06 1.000000e+00 9.329244e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1187 CG2_Lyso_150 N_Lyso_151 1 0.000000e+00 3.509239e-06 ; 0.351103 -3.509239e-06 9.999931e-01 9.903666e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1188 CG2_Lyso_150 CA_Lyso_151 1 0.000000e+00 2.124845e-05 ; 0.407953 -2.124845e-05 9.999874e-01 8.371087e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1189 CG2_Lyso_150 CB_Lyso_151 1 0.000000e+00 3.179309e-05 ; 0.421885 -3.179309e-05 8.681431e-01 4.148781e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1190 CG2_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.025312e-05 ; 0.383918 -1.025312e-05 1.748160e-01 5.298227e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1184 1191 CG2_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.291977e-05 ; 0.423111 -3.291977e-05 3.237333e-02 6.461209e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1192 -CG2_Lyso_150 C_Lyso_151 1 0.000000e+00 6.138754e-06 ; 0.367852 -6.138754e-06 6.767500e-04 5.102257e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1193 +CG2_Lyso_150 C_Lyso_151 1 0.000000e+00 5.592849e-06 ; 0.365008 -5.592849e-06 6.767500e-04 5.102257e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1193 +CG2_Lyso_150 O_Lyso_151 1 0.000000e+00 3.235762e-06 ; 0.348737 -3.235762e-06 0.000000e+00 3.916907e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1194 +CG2_Lyso_150 N_Lyso_152 1 0.000000e+00 3.078235e-06 ; 0.347290 -3.078235e-06 0.000000e+00 1.259928e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1195 +CG2_Lyso_150 CA_Lyso_152 1 0.000000e+00 2.442892e-05 ; 0.412723 -2.442892e-05 0.000000e+00 2.417342e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1196 +CG2_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.206065e-05 ; 0.422180 -3.206065e-05 0.000000e+00 1.344226e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1197 +CG2_Lyso_150 OG1_Lyso_152 1 0.000000e+00 7.490740e-06 ; 0.374005 -7.490740e-06 0.000000e+00 5.892697e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1184 1198 +CG2_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.851850e-05 ; 0.403305 -1.851850e-05 0.000000e+00 9.234837e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1199 +CG2_Lyso_150 C_Lyso_152 1 0.000000e+00 3.748105e-06 ; 0.353035 -3.748105e-06 0.000000e+00 2.718039e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1184 1200 +CG2_Lyso_150 O_Lyso_152 1 0.000000e+00 5.098092e-06 ; 0.362202 -5.098092e-06 0.000000e+00 2.880533e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1184 1201 +CG2_Lyso_150 N_Lyso_153 1 0.000000e+00 1.489751e-06 ; 0.326908 -1.489751e-06 0.000000e+00 5.866515e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1202 CG2_Lyso_150 CA_Lyso_153 1 0.000000e+00 2.323916e-04 ; 0.497949 -2.323916e-04 2.168314e-02 1.262643e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1203 CG2_Lyso_150 CB_Lyso_153 1 4.950847e-03 4.947784e-05 ; 0.464111 1.238478e-01 9.598120e-02 8.855105e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1184 1204 -CG2_Lyso_150 N_Lyso_154 1 0.000000e+00 3.192169e-06 ; 0.348343 -3.192169e-06 4.934725e-04 1.495500e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1184 1207 CG2_Lyso_150 CA_Lyso_154 1 1.878440e-02 3.650555e-04 ; 0.518514 2.416438e-01 1.506745e-01 7.252075e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1184 1208 CG2_Lyso_150 CB_Lyso_154 1 1.228156e-02 1.161854e-04 ; 0.459885 3.245602e-01 7.429672e-01 1.326067e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1184 1209 CG2_Lyso_150 CG_Lyso_154 1 4.429939e-03 2.676994e-05 ; 0.426784 1.832686e-01 7.771095e-02 2.285132e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1184 1210 @@ -57682,20 +66508,37 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CD_Lyso_150 O_Lyso_150 1 0.000000e+00 5.390411e-06 ; 0.363889 -5.390411e-06 2.388338e-01 2.349512e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1187 CD_Lyso_150 N_Lyso_151 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 6.283885e-03 2.407691e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1188 CD_Lyso_150 CA_Lyso_151 1 0.000000e+00 1.987699e-05 ; 0.405691 -1.987699e-05 2.518400e-03 1.554546e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1189 - CD_Lyso_150 N_Lyso_153 1 0.000000e+00 3.874475e-06 ; 0.354012 -3.874475e-06 9.693250e-05 1.094762e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1202 + CD_Lyso_150 CB_Lyso_151 1 0.000000e+00 1.674551e-05 ; 0.399937 -1.674551e-05 0.000000e+00 4.522272e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1190 + CD_Lyso_150 OG1_Lyso_151 1 0.000000e+00 2.163982e-06 ; 0.337239 -2.163982e-06 0.000000e+00 1.288696e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1185 1191 + CD_Lyso_150 CG2_Lyso_151 1 0.000000e+00 6.227706e-06 ; 0.368293 -6.227706e-06 0.000000e+00 1.527640e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1192 + CD_Lyso_150 C_Lyso_151 1 0.000000e+00 3.205717e-06 ; 0.348466 -3.205717e-06 0.000000e+00 3.809891e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1193 + CD_Lyso_150 O_Lyso_151 1 0.000000e+00 2.390920e-06 ; 0.340053 -2.390920e-06 0.000000e+00 5.853021e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1194 + CD_Lyso_150 N_Lyso_152 1 0.000000e+00 1.564069e-06 ; 0.328237 -1.564069e-06 0.000000e+00 7.547612e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1195 + CD_Lyso_150 CA_Lyso_152 1 0.000000e+00 1.471802e-05 ; 0.395659 -1.471802e-05 0.000000e+00 3.482445e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1196 + CD_Lyso_150 CB_Lyso_152 1 0.000000e+00 2.119343e-05 ; 0.407865 -2.119343e-05 0.000000e+00 3.829123e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1197 + CD_Lyso_150 OG1_Lyso_152 1 0.000000e+00 3.784293e-06 ; 0.353318 -3.784293e-06 0.000000e+00 2.051185e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1185 1198 + CD_Lyso_150 CG2_Lyso_152 1 0.000000e+00 1.267418e-05 ; 0.390760 -1.267418e-05 0.000000e+00 2.868422e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1199 + CD_Lyso_150 C_Lyso_152 1 0.000000e+00 1.821547e-06 ; 0.332432 -1.821547e-06 0.000000e+00 6.181930e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1200 + CD_Lyso_150 O_Lyso_152 1 0.000000e+00 2.846825e-06 ; 0.345035 -2.846825e-06 0.000000e+00 1.207917e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1185 1201 CD_Lyso_150 CA_Lyso_153 1 9.022245e-03 1.317047e-04 ; 0.494365 1.545141e-01 1.357652e-01 6.942542e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1185 1203 CD_Lyso_150 CB_Lyso_153 1 2.333151e-03 6.957886e-06 ; 0.379393 1.955909e-01 2.647140e-01 6.140865e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1204 - CD_Lyso_150 C_Lyso_153 1 0.000000e+00 4.907572e-06 ; 0.361054 -4.907572e-06 1.120822e-03 2.619125e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1205 - CD_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.319525e-05 ; 0.392074 -1.319525e-05 1.063737e-03 2.754755e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1210 - CD_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.518765e-05 ; 0.396696 -1.518765e-05 4.356650e-04 3.498065e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1211 + CD_Lyso_150 CG_Lyso_154 1 0.000000e+00 1.266091e-05 ; 0.390726 -1.266091e-05 1.063737e-03 2.754755e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1210 + CD_Lyso_150 CD_Lyso_154 1 0.000000e+00 1.308153e-05 ; 0.391791 -1.308153e-05 4.356650e-04 3.498065e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1185 1211 + CD_Lyso_150 NE_Lyso_154 1 0.000000e+00 2.848513e-06 ; 0.345052 -2.848513e-06 0.000000e+00 1.853557e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1212 + CD_Lyso_150 CZ_Lyso_154 1 0.000000e+00 5.352330e-06 ; 0.363674 -5.352330e-06 0.000000e+00 3.428572e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1185 1213 + CD_Lyso_150 NH1_Lyso_154 1 0.000000e+00 3.002776e-06 ; 0.346572 -3.002776e-06 0.000000e+00 2.677967e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1214 + CD_Lyso_150 NH2_Lyso_154 1 0.000000e+00 3.002776e-06 ; 0.346572 -3.002776e-06 0.000000e+00 2.677967e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1185 1215 + CD_Lyso_150 CG2_Lyso_155 1 0.000000e+00 8.693881e-06 ; 0.378676 -8.693881e-06 0.000000e+00 1.552852e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1185 1222 C_Lyso_150 OG1_Lyso_151 1 0.000000e+00 6.518782e-06 ; 0.369698 -6.518782e-06 9.999560e-01 8.328387e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1191 C_Lyso_150 CG2_Lyso_151 1 0.000000e+00 5.520320e-05 ; 0.441737 -5.520320e-05 9.832189e-01 9.872551e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1192 C_Lyso_150 O_Lyso_151 1 0.000000e+00 4.468806e-06 ; 0.358247 -4.468806e-06 1.000000e+00 9.497284e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1186 1194 C_Lyso_150 N_Lyso_152 1 0.000000e+00 8.283431e-07 ; 0.311304 -8.283431e-07 1.000000e+00 9.915323e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1195 C_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.794594e-06 ; 0.353398 -3.794594e-06 1.000000e+00 9.258159e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1196 C_Lyso_150 CB_Lyso_152 1 0.000000e+00 1.415099e-05 ; 0.394365 -1.415099e-05 9.936739e-01 3.497951e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1197 - C_Lyso_150 OG1_Lyso_152 1 0.000000e+00 1.296378e-06 ; 0.323143 -1.296378e-06 9.024000e-05 5.861222e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1198 + C_Lyso_150 OG1_Lyso_152 1 0.000000e+00 8.127937e-07 ; 0.310812 -8.127937e-07 9.024000e-05 5.861222e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1186 1198 + C_Lyso_150 CG2_Lyso_152 1 0.000000e+00 4.153967e-06 ; 0.356073 -4.153967e-06 0.000000e+00 1.690443e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1199 C_Lyso_150 C_Lyso_152 1 3.254155e-03 1.392425e-05 ; 0.402923 1.901274e-01 9.956765e-01 2.565838e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1186 1200 + C_Lyso_150 O_Lyso_152 1 0.000000e+00 4.250880e-07 ; 0.294469 -4.250880e-07 0.000000e+00 1.992609e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1186 1201 C_Lyso_150 N_Lyso_153 1 1.574373e-03 2.402876e-06 ; 0.339316 2.578837e-01 1.000000e+00 6.996372e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1202 C_Lyso_150 CA_Lyso_153 1 4.138270e-03 1.691011e-05 ; 0.399842 2.531810e-01 9.999867e-01 7.658925e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1186 1203 C_Lyso_150 CB_Lyso_153 1 3.382391e-03 1.053867e-05 ; 0.382173 2.713950e-01 9.987634e-01 5.387932e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1186 1204 @@ -57705,19 +66548,20 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- C_Lyso_150 CB_Lyso_154 1 5.081194e-03 1.898431e-05 ; 0.393917 3.399983e-01 9.999674e-01 1.812275e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1209 C_Lyso_150 CG_Lyso_154 1 2.934482e-03 1.165681e-05 ; 0.397962 1.846815e-01 5.035091e-02 1.873450e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1210 C_Lyso_150 CD_Lyso_154 1 3.287154e-03 1.540492e-05 ; 0.409078 1.753560e-01 4.207991e-02 2.364550e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1186 1211 - C_Lyso_150 NE_Lyso_154 1 0.000000e+00 1.803110e-06 ; 0.332151 -1.803110e-06 4.007925e-04 3.216750e-05 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1212 C_Lyso_150 CZ_Lyso_154 1 3.249334e-03 1.899688e-05 ; 0.424438 1.389461e-01 2.088325e-02 4.999500e-05 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1186 1213 C_Lyso_150 NH1_Lyso_154 1 1.903052e-03 5.446735e-06 ; 0.376803 1.662283e-01 3.530161e-02 1.521400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1214 C_Lyso_150 NH2_Lyso_154 1 1.903052e-03 5.446735e-06 ; 0.376803 1.662283e-01 3.530161e-02 1.521400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1186 1215 O_Lyso_150 O_Lyso_150 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1187 O_Lyso_150 CB_Lyso_151 1 0.000000e+00 1.354926e-05 ; 0.392940 -1.354926e-05 1.000000e+00 9.999976e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1190 - O_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.282679e-06 ; 0.322857 -1.282679e-06 1.683725e-04 6.687408e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1191 + O_Lyso_150 OG1_Lyso_151 1 0.000000e+00 1.163432e-06 ; 0.320242 -1.163432e-06 1.683725e-04 6.687408e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1191 O_Lyso_150 CG2_Lyso_151 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 1.543774e-02 3.112802e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1187 1192 O_Lyso_150 C_Lyso_151 1 0.000000e+00 4.611884e-07 ; 0.296476 -4.611884e-07 1.000000e+00 9.981897e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1193 O_Lyso_150 O_Lyso_151 1 0.000000e+00 1.777378e-06 ; 0.331753 -1.777378e-06 1.000000e+00 9.677575e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1187 1194 O_Lyso_150 N_Lyso_152 1 0.000000e+00 1.680978e-06 ; 0.330215 -1.680978e-06 1.000000e+00 8.606991e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1195 O_Lyso_150 CA_Lyso_152 1 0.000000e+00 3.962239e-06 ; 0.354673 -3.962239e-06 9.997288e-01 7.076138e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1196 O_Lyso_150 CB_Lyso_152 1 0.000000e+00 3.589825e-05 ; 0.426176 -3.589825e-05 1.996186e-01 3.943042e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1187 1197 + O_Lyso_150 OG1_Lyso_152 1 0.000000e+00 9.045902e-07 ; 0.313596 -9.045902e-07 0.000000e+00 1.175220e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1187 1198 + O_Lyso_150 CG2_Lyso_152 1 0.000000e+00 3.064550e-06 ; 0.347161 -3.064550e-06 0.000000e+00 2.542103e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1187 1199 O_Lyso_150 C_Lyso_152 1 1.536740e-03 2.883740e-06 ; 0.351204 2.047316e-01 9.841931e-01 1.914892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1200 O_Lyso_150 O_Lyso_152 1 2.915036e-03 1.736912e-05 ; 0.425784 1.223066e-01 6.077279e-01 5.775587e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1187 1201 O_Lyso_150 N_Lyso_153 1 4.593744e-04 2.099557e-07 ; 0.277541 2.512730e-01 1.000000e+00 7.945445e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1202 @@ -57730,13 +66574,10 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- O_Lyso_150 CB_Lyso_154 1 9.495421e-04 6.629634e-07 ; 0.297849 3.400000e-01 1.000000e+00 4.014625e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1209 O_Lyso_150 CG_Lyso_154 1 1.678344e-03 2.385859e-06 ; 0.335321 2.951597e-01 4.219594e-01 4.247050e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1210 O_Lyso_150 CD_Lyso_154 1 1.503704e-03 2.825141e-06 ; 0.351274 2.000896e-01 6.772874e-02 4.091725e-04 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1187 1211 - O_Lyso_150 NE_Lyso_154 1 0.000000e+00 5.303003e-07 ; 0.299946 -5.303003e-07 7.252225e-04 1.673575e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1212 O_Lyso_150 CZ_Lyso_154 1 1.272674e-03 4.297607e-06 ; 0.387333 9.422103e-02 8.831450e-03 1.968650e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1213 O_Lyso_150 NH1_Lyso_154 1 8.955830e-04 1.552367e-06 ; 0.346589 1.291687e-01 1.730169e-02 2.256600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1214 O_Lyso_150 NH2_Lyso_154 1 8.955830e-04 1.552367e-06 ; 0.346589 1.291687e-01 1.730169e-02 2.256600e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1215 - O_Lyso_150 C_Lyso_154 1 0.000000e+00 8.405153e-07 ; 0.311682 -8.405153e-07 1.294180e-03 3.437500e-06 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1187 1216 O_Lyso_150 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1217 - O_Lyso_150 N_Lyso_155 1 0.000000e+00 8.286558e-07 ; 0.311313 -8.286558e-07 1.242000e-05 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1187 1218 O_Lyso_150 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1224 O_Lyso_150 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1228 O_Lyso_150 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1187 1235 @@ -57750,8 +66591,10 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- O_Lyso_150 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1187 1284 N_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.207155e-06 ; 0.348479 -3.207155e-06 9.999883e-01 9.999351e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1196 N_Lyso_151 CB_Lyso_152 1 2.634402e-03 2.172959e-05 ; 0.449498 7.984590e-02 9.940213e-01 2.138581e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1197 - N_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.000041e-06 ; 0.316229 -1.000041e-06 1.630000e-06 1.884761e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1188 1198 + N_Lyso_151 OG1_Lyso_152 1 0.000000e+00 3.127650e-07 ; 0.287035 -3.127650e-07 1.630000e-06 1.884761e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1188 1198 + N_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.751851e-06 ; 0.331353 -1.751851e-06 0.000000e+00 5.361399e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1188 1199 N_Lyso_151 C_Lyso_152 1 3.292719e-03 1.659601e-05 ; 0.414071 1.633224e-01 3.653692e-01 1.577071e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1188 1200 + N_Lyso_151 O_Lyso_152 1 0.000000e+00 5.763489e-07 ; 0.302035 -5.763489e-07 0.000000e+00 5.363010e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1188 1201 N_Lyso_151 N_Lyso_153 1 3.879289e-03 1.294428e-05 ; 0.386564 2.906472e-01 6.600664e-01 2.458425e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1202 N_Lyso_151 CA_Lyso_153 1 1.346035e-02 1.432631e-04 ; 0.469007 3.161682e-01 6.321768e-01 9.390525e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1188 1203 N_Lyso_151 N_Lyso_154 1 2.908643e-03 1.135433e-05 ; 0.396806 1.862770e-01 5.192074e-02 5.400000e-07 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1207 @@ -57759,7 +66602,6 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- N_Lyso_151 CB_Lyso_154 1 7.630722e-03 4.415347e-05 ; 0.423708 3.296905e-01 8.200572e-01 5.456000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1209 N_Lyso_151 CG_Lyso_154 1 2.758893e-03 1.297699e-05 ; 0.409330 1.466343e-01 2.421298e-02 5.150000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1210 N_Lyso_151 CD_Lyso_154 1 2.404293e-03 1.074745e-05 ; 0.405869 1.344651e-01 1.915801e-02 9.611250e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1188 1211 - N_Lyso_151 NE_Lyso_154 1 0.000000e+00 1.946515e-06 ; 0.334276 -1.946515e-06 4.800000e-07 4.395000e-06 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1212 N_Lyso_151 CZ_Lyso_154 1 2.394280e-03 1.003111e-05 ; 0.401509 1.428700e-01 2.252113e-02 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1188 1213 N_Lyso_151 NH1_Lyso_154 1 1.425780e-03 2.914877e-06 ; 0.356255 1.743512e-01 4.127411e-02 1.082100e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1214 N_Lyso_151 NH2_Lyso_154 1 1.425780e-03 2.914877e-06 ; 0.356255 1.743512e-01 4.127411e-02 1.082100e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1188 1215 @@ -57772,6 +66614,7 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CA_Lyso_151 CA_Lyso_153 1 0.000000e+00 2.656531e-05 ; 0.415617 -2.656531e-05 1.000000e+00 5.579869e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1203 CA_Lyso_151 CB_Lyso_153 1 0.000000e+00 4.234487e-05 ; 0.432083 -4.234487e-05 4.700601e-01 1.504368e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1204 CA_Lyso_151 C_Lyso_153 1 9.040145e-03 1.129794e-04 ; 0.481730 1.808388e-01 8.892827e-01 2.740156e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1189 1205 + CA_Lyso_151 O_Lyso_153 1 0.000000e+00 2.641474e-06 ; 0.342889 -2.641474e-06 0.000000e+00 3.866594e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1206 CA_Lyso_151 N_Lyso_154 1 4.771876e-03 1.822837e-05 ; 0.395376 3.122990e-01 9.999866e-01 2.455387e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1189 1207 CA_Lyso_151 CA_Lyso_154 1 7.513901e-03 5.600201e-05 ; 0.441967 2.520388e-01 1.000000e+00 7.829225e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1208 CA_Lyso_151 CB_Lyso_154 1 3.266565e-03 9.794871e-06 ; 0.379738 2.723478e-01 1.000000e+00 5.296602e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1189 1209 @@ -57787,23 +66630,20 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CA_Lyso_151 CB_Lyso_155 1 2.318585e-02 3.957082e-04 ; 0.507410 3.396340e-01 9.929814e-01 1.118305e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1220 CA_Lyso_151 OG1_Lyso_155 1 9.475611e-03 7.082640e-05 ; 0.442179 3.169271e-01 6.414756e-01 5.000675e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1189 1221 CA_Lyso_151 CG2_Lyso_155 1 1.194135e-02 1.071529e-04 ; 0.455853 3.326925e-01 9.629693e-01 1.597020e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1222 - CA_Lyso_151 O_Lyso_157 1 0.000000e+00 8.224292e-06 ; 0.376928 -8.224292e-06 2.365000e-06 2.057500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1235 - CA_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.718714e-05 ; 0.454250 -7.718714e-05 4.513275e-04 0.000000e+00 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1251 CA_Lyso_151 CB_Lyso_159 1 1.433265e-02 3.237261e-04 ; 0.531670 1.586410e-01 3.050617e-02 5.072000e-05 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1189 1252 - CA_Lyso_151 CG_Lyso_159 1 0.000000e+00 1.470362e-05 ; 0.395626 -1.470362e-05 6.295700e-04 3.736750e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1189 1253 - CA_Lyso_151 OD1_Lyso_159 1 0.000000e+00 3.806909e-06 ; 0.353493 -3.806909e-06 6.064825e-04 1.161250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1189 1254 - CA_Lyso_151 OD2_Lyso_159 1 0.000000e+00 3.806909e-06 ; 0.353493 -3.806909e-06 6.064825e-04 1.161250e-05 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1189 1255 - CA_Lyso_151 N_Lyso_160 1 0.000000e+00 9.918020e-06 ; 0.382856 -9.918020e-06 1.904425e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1189 1258 CA_Lyso_151 CA_Lyso_160 1 3.441622e-02 9.280073e-04 ; 0.547602 3.190913e-01 6.687547e-01 3.009000e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1189 1259 CA_Lyso_151 CB_Lyso_160 1 1.026568e-02 7.779068e-05 ; 0.443190 3.386785e-01 9.748918e-01 8.270500e-05 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1189 1260 - CA_Lyso_151 O_Lyso_160 1 0.000000e+00 5.714755e-06 ; 0.365665 -5.714755e-06 1.231925e-04 2.370750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1189 1262 CB_Lyso_151 CA_Lyso_152 1 0.000000e+00 4.836691e-05 ; 0.436897 -4.836691e-05 9.999982e-01 9.999946e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1196 CB_Lyso_151 CB_Lyso_152 1 0.000000e+00 3.613966e-05 ; 0.426415 -3.613966e-05 9.999933e-01 9.986026e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1197 CB_Lyso_151 OG1_Lyso_152 1 3.200110e-03 2.443181e-05 ; 0.443743 1.047886e-01 6.713670e-01 8.938082e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1190 1198 CB_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.189777e-04 ; 0.470929 -1.189777e-04 3.407498e-02 2.093321e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1199 CB_Lyso_151 C_Lyso_152 1 0.000000e+00 4.944884e-05 ; 0.437703 -4.944884e-05 7.980218e-01 9.089536e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1200 + CB_Lyso_151 O_Lyso_152 1 0.000000e+00 4.662608e-06 ; 0.359517 -4.662608e-06 0.000000e+00 4.951859e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1201 CB_Lyso_151 N_Lyso_153 1 0.000000e+00 7.548069e-06 ; 0.374242 -7.548069e-06 2.933355e-03 2.545121e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1202 CB_Lyso_151 CA_Lyso_153 1 0.000000e+00 6.526106e-05 ; 0.447941 -6.526106e-05 1.977017e-03 3.892917e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1203 + CB_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.397940e-05 ; 0.412085 -2.397940e-05 0.000000e+00 1.898711e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1204 + CB_Lyso_151 C_Lyso_153 1 0.000000e+00 9.553849e-06 ; 0.381664 -9.553849e-06 0.000000e+00 6.058607e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1205 + CB_Lyso_151 O_Lyso_153 1 0.000000e+00 6.776564e-06 ; 0.370895 -6.776564e-06 0.000000e+00 6.904298e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1206 CB_Lyso_151 N_Lyso_154 1 0.000000e+00 1.343658e-06 ; 0.324109 -1.343658e-06 4.987405e-03 7.871995e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1207 CB_Lyso_151 CA_Lyso_154 1 2.009828e-02 5.764900e-04 ; 0.553272 1.751725e-01 7.360811e-01 2.529378e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1208 CB_Lyso_151 CB_Lyso_154 1 1.175956e-02 1.555099e-04 ; 0.486289 2.223126e-01 9.416894e-01 1.306313e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1190 1209 @@ -57813,19 +66653,18 @@ CG2_Lyso_150 NH2_Lyso_154 1 1.151972e-03 1.755781e-06 ; 0.339238 1.889528e- CB_Lyso_151 CZ_Lyso_154 1 4.409078e-03 2.617252e-05 ; 0.425516 1.856906e-01 2.047217e-01 5.745825e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1213 CB_Lyso_151 NH1_Lyso_154 1 1.558597e-03 3.317151e-06 ; 0.358651 1.830807e-01 2.240331e-01 6.611687e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1214 CB_Lyso_151 NH2_Lyso_154 1 1.558597e-03 3.317151e-06 ; 0.358651 1.830807e-01 2.240331e-01 6.611687e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1215 - CB_Lyso_151 N_Lyso_155 1 0.000000e+00 7.930234e-06 ; 0.375786 -7.930234e-06 1.060180e-03 4.820775e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1218 + CB_Lyso_151 C_Lyso_154 1 0.000000e+00 1.366066e-05 ; 0.393208 -1.366066e-05 0.000000e+00 1.955075e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1216 + CB_Lyso_151 O_Lyso_154 1 0.000000e+00 4.459847e-06 ; 0.358187 -4.459847e-06 0.000000e+00 2.334545e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1217 CB_Lyso_151 CA_Lyso_155 1 2.124982e-02 7.340143e-04 ; 0.570679 1.537964e-01 6.230810e-02 3.230522e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1219 CB_Lyso_151 CB_Lyso_155 1 2.551097e-02 6.270925e-04 ; 0.539222 2.594552e-01 8.805529e-01 5.977172e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1220 CB_Lyso_151 OG1_Lyso_155 1 8.522294e-03 7.586772e-05 ; 0.455250 2.393294e-01 2.121549e-01 2.121212e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1190 1221 CB_Lyso_151 CG2_Lyso_155 1 1.110549e-02 1.232013e-04 ; 0.472258 2.502652e-01 9.069359e-01 7.347127e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1222 - CB_Lyso_151 N_Lyso_159 1 0.000000e+00 1.092074e-05 ; 0.385941 -1.092074e-05 8.010250e-05 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1250 CB_Lyso_151 CA_Lyso_159 1 2.870299e-02 8.022771e-04 ; 0.550892 2.567260e-01 2.014103e-01 8.824250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1251 CB_Lyso_151 CB_Lyso_159 1 1.579918e-02 2.296594e-04 ; 0.494017 2.717220e-01 2.687833e-01 1.905575e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1190 1252 CB_Lyso_151 CG_Lyso_159 1 9.436477e-03 1.169883e-04 ; 0.481085 1.902906e-01 5.608964e-02 1.868775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1253 CB_Lyso_151 OD1_Lyso_159 1 3.358400e-03 1.688711e-05 ; 0.413908 1.669743e-01 3.581205e-02 1.320925e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1190 1254 CB_Lyso_151 OD2_Lyso_159 1 3.358400e-03 1.688711e-05 ; 0.413908 1.669743e-01 3.581205e-02 1.320925e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1190 1255 CB_Lyso_151 C_Lyso_159 1 1.063211e-02 1.407968e-04 ; 0.486402 2.007180e-01 6.855270e-02 8.125000e-07 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1190 1256 - CB_Lyso_151 O_Lyso_159 1 0.000000e+00 4.780632e-06 ; 0.360266 -4.780632e-06 5.365500e-04 2.499750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1190 1257 CB_Lyso_151 N_Lyso_160 1 9.600751e-03 7.615077e-05 ; 0.446575 3.026050e-01 4.869575e-01 1.575500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1190 1258 CB_Lyso_151 CA_Lyso_160 1 1.140248e-02 9.572304e-05 ; 0.450820 3.395642e-01 9.916490e-01 1.677950e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1190 1259 CB_Lyso_151 CB_Lyso_160 1 2.318878e-03 3.955774e-06 ; 0.345668 3.398320e-01 9.967716e-01 2.810275e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1190 1260 @@ -57835,15 +66674,24 @@ OG1_Lyso_151 N_Lyso_152 1 0.000000e+00 2.269446e-06 ; 0.338579 -2.269446e- OG1_Lyso_151 CA_Lyso_152 1 0.000000e+00 2.064108e-05 ; 0.406969 -2.064108e-05 4.274104e-02 4.758398e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1196 OG1_Lyso_151 CB_Lyso_152 1 0.000000e+00 2.777280e-05 ; 0.417159 -2.777280e-05 2.060885e-02 9.163945e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1197 OG1_Lyso_151 OG1_Lyso_152 1 0.000000e+00 2.707357e-07 ; 0.283604 -2.707357e-07 3.605257e-03 1.681460e-02 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1191 1198 +OG1_Lyso_151 CG2_Lyso_152 1 0.000000e+00 1.863418e-06 ; 0.333063 -1.863418e-06 0.000000e+00 2.477009e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1199 +OG1_Lyso_151 C_Lyso_152 1 0.000000e+00 9.340973e-07 ; 0.314436 -9.340973e-07 0.000000e+00 1.185858e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1200 +OG1_Lyso_151 O_Lyso_152 1 0.000000e+00 7.696000e-07 ; 0.309401 -7.696000e-07 0.000000e+00 9.837509e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1191 1201 +OG1_Lyso_151 N_Lyso_153 1 0.000000e+00 7.220633e-07 ; 0.307762 -7.220633e-07 0.000000e+00 4.398723e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1202 +OG1_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.072530e-06 ; 0.362050 -5.072530e-06 0.000000e+00 6.803264e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1203 +OG1_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.893246e-06 ; 0.345501 -2.893246e-06 0.000000e+00 4.985603e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1204 +OG1_Lyso_151 C_Lyso_153 1 0.000000e+00 6.462047e-07 ; 0.304928 -6.462047e-07 0.000000e+00 1.386611e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1205 +OG1_Lyso_151 O_Lyso_153 1 0.000000e+00 1.866173e-06 ; 0.333104 -1.866173e-06 0.000000e+00 2.579759e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1191 1206 +OG1_Lyso_151 N_Lyso_154 1 0.000000e+00 6.751234e-07 ; 0.306043 -6.751234e-07 0.000000e+00 1.627807e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1207 +OG1_Lyso_151 CA_Lyso_154 1 0.000000e+00 2.890954e-06 ; 0.345478 -2.890954e-06 0.000000e+00 6.460915e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1208 OG1_Lyso_151 CB_Lyso_154 1 0.000000e+00 3.087763e-06 ; 0.347379 -3.087763e-06 2.369142e-03 4.843657e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1209 OG1_Lyso_151 CG_Lyso_154 1 0.000000e+00 3.058954e-06 ; 0.347108 -3.058954e-06 1.867427e-03 5.918850e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1210 OG1_Lyso_151 CD_Lyso_154 1 0.000000e+00 2.774040e-05 ; 0.417118 -2.774040e-05 7.587485e-03 4.715237e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1211 OG1_Lyso_151 CZ_Lyso_154 1 9.655021e-04 1.471410e-06 ; 0.339232 1.583845e-01 4.929826e-02 2.340005e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1191 1213 OG1_Lyso_151 NH1_Lyso_154 1 2.882488e-04 1.139167e-07 ; 0.270896 1.823423e-01 1.022691e-01 3.061362e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1214 OG1_Lyso_151 NH2_Lyso_154 1 2.882488e-04 1.139167e-07 ; 0.270896 1.823423e-01 1.022691e-01 3.061362e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1215 -OG1_Lyso_151 CA_Lyso_159 1 0.000000e+00 7.072038e-06 ; 0.372216 -7.072038e-06 3.138000e-04 2.497750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1251 -OG1_Lyso_151 CB_Lyso_159 1 0.000000e+00 3.233879e-06 ; 0.348720 -3.233879e-06 4.999125e-04 5.015500e-05 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1191 1252 -OG1_Lyso_151 N_Lyso_160 1 0.000000e+00 7.699789e-07 ; 0.309414 -7.699789e-07 5.000325e-04 8.025000e-07 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1191 1258 +OG1_Lyso_151 CB_Lyso_155 1 0.000000e+00 5.933125e-06 ; 0.366809 -5.933125e-06 0.000000e+00 1.804725e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1220 +OG1_Lyso_151 CG2_Lyso_155 1 0.000000e+00 2.311217e-06 ; 0.339094 -2.311217e-06 0.000000e+00 3.014075e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1222 OG1_Lyso_151 CA_Lyso_160 1 4.770691e-03 2.607899e-05 ; 0.419712 2.181784e-01 9.592695e-02 2.066500e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1191 1259 OG1_Lyso_151 CB_Lyso_160 1 1.291377e-03 1.313789e-06 ; 0.317136 3.173371e-01 6.465564e-01 1.009825e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1191 1260 CG2_Lyso_151 O_Lyso_151 1 0.000000e+00 2.260009e-06 ; 0.338461 -2.260009e-06 9.989660e-01 9.058585e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1194 @@ -57851,8 +66699,15 @@ CG2_Lyso_151 N_Lyso_152 1 0.000000e+00 7.580862e-06 ; 0.374378 -7.580862e- CG2_Lyso_151 CA_Lyso_152 1 0.000000e+00 3.546473e-05 ; 0.425745 -3.546473e-05 9.598031e-01 6.684851e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1196 CG2_Lyso_151 CB_Lyso_152 1 0.000000e+00 5.945035e-05 ; 0.444474 -5.945035e-05 3.982753e-01 2.252089e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1197 CG2_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.244192e-06 ; 0.322038 -1.244192e-06 5.358090e-03 3.165796e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1198 -CG2_Lyso_151 CG2_Lyso_152 1 0.000000e+00 9.019895e-06 ; 0.379839 -9.019895e-06 8.078475e-04 3.821202e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1199 -CG2_Lyso_151 C_Lyso_152 1 0.000000e+00 8.252334e-06 ; 0.377035 -8.252334e-06 1.632500e-05 2.868755e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1200 +CG2_Lyso_151 CG2_Lyso_152 1 0.000000e+00 8.259676e-06 ; 0.377063 -8.259676e-06 8.078475e-04 3.821202e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1199 +CG2_Lyso_151 C_Lyso_152 1 0.000000e+00 5.015880e-06 ; 0.361711 -5.015880e-06 1.632500e-05 2.868755e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1200 +CG2_Lyso_151 O_Lyso_152 1 0.000000e+00 2.827045e-06 ; 0.344835 -2.827045e-06 0.000000e+00 2.035313e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1201 +CG2_Lyso_151 N_Lyso_153 1 0.000000e+00 3.518637e-06 ; 0.351181 -3.518637e-06 0.000000e+00 8.797978e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1202 +CG2_Lyso_151 CA_Lyso_153 1 0.000000e+00 2.607716e-05 ; 0.414975 -2.607716e-05 0.000000e+00 1.560042e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1203 +CG2_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.485940e-05 ; 0.395974 -1.485940e-05 0.000000e+00 9.142411e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1204 +CG2_Lyso_151 C_Lyso_153 1 0.000000e+00 4.021515e-06 ; 0.355112 -4.021515e-06 0.000000e+00 2.664702e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1192 1205 +CG2_Lyso_151 O_Lyso_153 1 0.000000e+00 4.613286e-06 ; 0.359198 -4.613286e-06 0.000000e+00 3.182311e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1206 +CG2_Lyso_151 N_Lyso_154 1 0.000000e+00 3.181664e-06 ; 0.348247 -3.181664e-06 0.000000e+00 4.103115e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1207 CG2_Lyso_151 CA_Lyso_154 1 5.295412e-03 9.355070e-05 ; 0.510338 7.493634e-02 5.285752e-02 1.249873e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1208 CG2_Lyso_151 CB_Lyso_154 1 7.421306e-03 6.762445e-05 ; 0.457022 2.036090e-01 3.378633e-01 6.717170e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1209 CG2_Lyso_151 CG_Lyso_154 1 2.825375e-03 2.383071e-05 ; 0.451173 8.374431e-02 4.368610e-02 8.719557e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1210 @@ -57865,8 +66720,6 @@ CG2_Lyso_151 CA_Lyso_155 1 1.836541e-02 3.539686e-04 ; 0.517798 2.382192e- CG2_Lyso_151 CB_Lyso_155 1 9.769834e-03 8.872734e-05 ; 0.456767 2.689410e-01 9.290146e-01 5.254003e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1220 CG2_Lyso_151 OG1_Lyso_155 1 4.021147e-03 1.371554e-05 ; 0.387981 2.947317e-01 6.100466e-01 2.100382e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1221 CG2_Lyso_151 CG2_Lyso_155 1 2.609527e-03 6.490989e-06 ; 0.368094 2.622726e-01 9.314432e-01 5.988965e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1192 1222 -CG2_Lyso_151 OG1_Lyso_157 1 0.000000e+00 3.434161e-06 ; 0.350471 -3.434161e-06 2.003750e-05 2.810725e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1192 1232 -CG2_Lyso_151 O_Lyso_157 1 0.000000e+00 1.637316e-06 ; 0.329492 -1.637316e-06 8.067725e-04 5.042750e-05 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1192 1235 CG2_Lyso_151 N_Lyso_159 1 1.813219e-03 1.143302e-05 ; 0.429819 7.189179e-02 5.746815e-03 1.368500e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1192 1250 CG2_Lyso_151 CA_Lyso_159 1 1.080076e-02 9.894137e-05 ; 0.457426 2.947617e-01 4.187404e-01 1.269125e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1192 1251 CG2_Lyso_151 CB_Lyso_159 1 3.360535e-03 9.434663e-06 ; 0.375595 2.992474e-01 4.564907e-01 2.566550e-04 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1192 1252 @@ -57885,12 +66738,12 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- C_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.537621e-06 ; 0.364707 -5.537621e-06 9.999939e-01 9.364553e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1203 C_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.457771e-05 ; 0.395343 -1.457771e-05 2.178644e-01 2.706401e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1204 C_Lyso_151 C_Lyso_153 1 2.725842e-03 1.194764e-05 ; 0.404542 1.554745e-01 9.928137e-01 4.983926e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1205 + C_Lyso_151 O_Lyso_153 1 0.000000e+00 5.589300e-07 ; 0.301263 -5.589300e-07 0.000000e+00 4.444389e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1193 1206 C_Lyso_151 N_Lyso_154 1 1.490994e-03 2.062505e-06 ; 0.333800 2.694615e-01 1.000000e+00 5.599090e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1207 C_Lyso_151 CA_Lyso_154 1 4.192073e-03 1.649245e-05 ; 0.397322 2.663866e-01 9.999842e-01 5.940292e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1208 C_Lyso_151 CB_Lyso_154 1 3.435092e-03 1.016093e-05 ; 0.378878 2.903241e-01 9.999556e-01 3.747575e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1209 C_Lyso_151 CG_Lyso_154 1 2.758776e-03 1.168574e-05 ; 0.402244 1.628234e-01 1.003431e-01 4.372972e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1210 C_Lyso_151 CD_Lyso_154 1 4.027422e-03 2.975389e-05 ; 0.441319 1.362858e-01 2.077188e-02 1.508480e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1193 1211 - C_Lyso_151 NE_Lyso_154 1 0.000000e+00 2.139356e-06 ; 0.336918 -2.139356e-06 9.320250e-05 2.330400e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1212 C_Lyso_151 CZ_Lyso_154 1 2.486470e-03 1.466920e-05 ; 0.425080 1.053659e-01 1.094383e-02 1.843625e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1213 C_Lyso_151 NH1_Lyso_154 1 1.692093e-03 7.051172e-06 ; 0.401149 1.015143e-01 1.016206e-02 3.652525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1214 C_Lyso_151 NH2_Lyso_154 1 1.692093e-03 7.051172e-06 ; 0.401149 1.015143e-01 1.016206e-02 3.652525e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1215 @@ -57900,21 +66753,17 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- C_Lyso_151 CB_Lyso_155 1 7.210844e-03 3.825246e-05 ; 0.417618 3.398230e-01 9.966006e-01 5.962525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1220 C_Lyso_151 OG1_Lyso_155 1 2.039175e-03 3.072338e-06 ; 0.338586 3.383609e-01 9.689517e-01 4.290500e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1193 1221 C_Lyso_151 CG2_Lyso_155 1 5.457039e-03 2.208075e-05 ; 0.399187 3.371633e-01 9.468768e-01 6.161950e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1222 - C_Lyso_151 N_Lyso_156 1 0.000000e+00 2.846192e-06 ; 0.345029 -2.846192e-06 4.342500e-06 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1193 1225 - C_Lyso_151 CG_Lyso_159 1 0.000000e+00 4.735077e-06 ; 0.359979 -4.735077e-06 6.645000e-06 0.000000e+00 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1193 1253 - C_Lyso_151 OD1_Lyso_159 1 0.000000e+00 7.727419e-07 ; 0.309506 -7.727419e-07 5.247900e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1193 1254 - C_Lyso_151 OD2_Lyso_159 1 0.000000e+00 7.727419e-07 ; 0.309506 -7.727419e-07 5.247900e-04 0.000000e+00 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1193 1255 C_Lyso_151 CA_Lyso_160 1 9.735786e-03 1.264102e-04 ; 0.484807 1.874562e-01 5.311242e-02 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1193 1259 C_Lyso_151 CB_Lyso_160 1 5.572935e-03 2.479896e-05 ; 0.405563 3.130938e-01 5.958618e-01 2.511750e-05 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1193 1260 O_Lyso_151 O_Lyso_151 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1194 O_Lyso_151 CB_Lyso_152 1 0.000000e+00 1.414280e-05 ; 0.394346 -1.414280e-05 1.000000e+00 9.999944e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1197 - O_Lyso_151 OG1_Lyso_152 1 0.000000e+00 1.099632e-06 ; 0.318741 -1.099632e-06 1.791200e-04 6.698194e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1198 + O_Lyso_151 OG1_Lyso_152 1 0.000000e+00 9.838223e-07 ; 0.315798 -9.838223e-07 1.791200e-04 6.698194e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1198 O_Lyso_151 CG2_Lyso_152 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 7.474998e-03 3.117483e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1199 O_Lyso_151 C_Lyso_152 1 0.000000e+00 5.454379e-07 ; 0.300651 -5.454379e-07 1.000000e+00 9.984865e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1200 O_Lyso_151 O_Lyso_152 1 0.000000e+00 1.999136e-06 ; 0.335020 -1.999136e-06 9.999931e-01 9.651215e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1201 O_Lyso_151 N_Lyso_153 1 0.000000e+00 2.303572e-06 ; 0.339000 -2.303572e-06 9.999340e-01 8.739014e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1202 O_Lyso_151 CA_Lyso_153 1 0.000000e+00 5.129173e-06 ; 0.362385 -5.129173e-06 9.997617e-01 7.338851e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1203 - O_Lyso_151 CB_Lyso_153 1 0.000000e+00 2.051636e-06 ; 0.335744 -2.051636e-06 5.688100e-04 2.951774e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1204 + O_Lyso_151 CB_Lyso_153 1 0.000000e+00 1.837969e-06 ; 0.332681 -1.837969e-06 5.688100e-04 2.951774e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1204 O_Lyso_151 C_Lyso_153 1 1.334813e-03 2.628404e-06 ; 0.354034 1.694684e-01 9.572258e-01 3.670890e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1205 O_Lyso_151 O_Lyso_153 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 4.258485e-01 1.329693e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1206 O_Lyso_151 N_Lyso_154 1 4.199559e-04 1.771105e-07 ; 0.273846 2.489448e-01 1.000000e+00 8.309507e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1207 @@ -57922,7 +66771,6 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- O_Lyso_151 CB_Lyso_154 1 9.667454e-04 9.190010e-07 ; 0.313570 2.542425e-01 1.000000e+00 7.504162e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1209 O_Lyso_151 CG_Lyso_154 1 1.444985e-03 2.620095e-06 ; 0.349201 1.992276e-01 4.005739e-01 8.664485e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1210 O_Lyso_151 CD_Lyso_154 1 1.515069e-03 6.898809e-06 ; 0.407121 8.318224e-02 2.151774e-02 4.341552e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1211 - O_Lyso_151 NE_Lyso_154 1 0.000000e+00 6.402912e-07 ; 0.304695 -6.402912e-07 1.619175e-04 1.434650e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1212 O_Lyso_151 C_Lyso_154 1 1.671407e-03 2.054316e-06 ; 0.327289 3.399674e-01 9.993725e-01 1.054660e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1216 O_Lyso_151 O_Lyso_154 1 6.270762e-03 4.045696e-05 ; 0.431465 2.429894e-01 6.670552e-01 6.215928e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1217 O_Lyso_151 N_Lyso_155 1 3.590319e-04 9.478236e-08 ; 0.253279 3.399997e-01 9.999942e-01 2.255225e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1218 @@ -57931,11 +66779,9 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- O_Lyso_151 OG1_Lyso_155 1 3.185111e-04 7.460319e-08 ; 0.248278 3.399630e-01 9.992886e-01 8.332375e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1194 1221 O_Lyso_151 CG2_Lyso_155 1 1.050221e-03 8.131706e-07 ; 0.303029 3.390938e-01 9.827129e-01 1.178077e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1194 1222 O_Lyso_151 C_Lyso_155 1 2.935685e-03 1.088371e-05 ; 0.393409 1.979620e-01 6.501177e-02 7.829750e-05 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1194 1223 - O_Lyso_151 O_Lyso_155 1 0.000000e+00 5.011983e-06 ; 0.361688 -5.011983e-06 1.790750e-05 4.994125e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1224 + O_Lyso_151 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1224 O_Lyso_151 N_Lyso_156 1 2.055607e-03 5.369396e-06 ; 0.371106 1.967409e-01 6.350209e-02 1.244500e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1194 1225 - O_Lyso_151 CA_Lyso_156 1 0.000000e+00 3.239236e-06 ; 0.348768 -3.239236e-06 2.715250e-05 4.557500e-06 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1194 1226 O_Lyso_151 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1228 - O_Lyso_151 CA_Lyso_157 1 0.000000e+00 7.350613e-06 ; 0.373417 -7.350613e-06 9.365000e-06 7.790250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1194 1230 O_Lyso_151 O_Lyso_157 1 5.393137e-03 2.725282e-05 ; 0.414249 2.668157e-01 2.445688e-01 9.889500e-05 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1194 1235 O_Lyso_151 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1194 1249 O_Lyso_151 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1194 1254 @@ -57949,24 +66795,18 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- N_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.145219e-06 ; 0.356010 -4.145219e-06 1.000000e+00 9.999286e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1203 N_Lyso_152 CB_Lyso_153 1 0.000000e+00 4.066557e-06 ; 0.355442 -4.066557e-06 2.717045e-01 1.818604e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1204 N_Lyso_152 C_Lyso_153 1 2.811535e-03 1.409026e-05 ; 0.413678 1.402517e-01 3.787496e-01 2.548429e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1205 + N_Lyso_152 O_Lyso_153 1 0.000000e+00 1.902508e-07 ; 0.275387 -1.902508e-07 0.000000e+00 1.261509e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1206 N_Lyso_152 N_Lyso_154 1 3.996043e-03 1.210248e-05 ; 0.380371 3.298571e-01 8.226897e-01 1.423570e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1195 1207 N_Lyso_152 CA_Lyso_154 1 1.322874e-02 1.357731e-04 ; 0.466175 3.222280e-01 7.103625e-01 5.231725e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1208 N_Lyso_152 CB_Lyso_154 1 5.710746e-03 4.541617e-05 ; 0.446772 1.795210e-01 4.559121e-02 1.575025e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1209 - N_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.177982e-06 ; 0.356244 -4.177982e-06 5.897850e-04 6.328800e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1210 N_Lyso_152 N_Lyso_155 1 1.212684e-03 4.893023e-06 ; 0.398999 7.513777e-02 6.117215e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1195 1218 N_Lyso_152 CA_Lyso_155 1 7.420562e-03 8.793902e-05 ; 0.477483 1.565424e-01 2.929881e-02 2.496750e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1219 N_Lyso_152 CB_Lyso_155 1 1.167743e-02 1.150346e-04 ; 0.462999 2.963507e-01 4.317419e-01 1.838800e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1220 N_Lyso_152 OG1_Lyso_155 1 2.646433e-03 5.865304e-06 ; 0.361081 2.985185e-01 4.501326e-01 6.347000e-05 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1195 1221 N_Lyso_152 CG2_Lyso_155 1 3.606519e-03 2.447861e-05 ; 0.435127 1.328402e-01 1.856827e-02 3.862350e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1222 - N_Lyso_152 C_Lyso_157 1 0.000000e+00 2.110809e-06 ; 0.336541 -2.110809e-06 1.054900e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1234 N_Lyso_152 O_Lyso_157 1 1.019193e-03 2.087840e-06 ; 0.356375 1.243815e-01 1.577911e-02 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1235 - N_Lyso_152 CB_Lyso_159 1 0.000000e+00 4.927407e-06 ; 0.361175 -4.927407e-06 1.553950e-04 0.000000e+00 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1195 1252 - N_Lyso_152 OD1_Lyso_159 1 0.000000e+00 6.538306e-07 ; 0.305226 -6.538306e-07 1.652500e-05 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1195 1254 - N_Lyso_152 OD2_Lyso_159 1 0.000000e+00 6.538306e-07 ; 0.305226 -6.538306e-07 1.652500e-05 0.000000e+00 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1195 1255 N_Lyso_152 CA_Lyso_160 1 8.054175e-03 8.159113e-05 ; 0.465161 1.987646e-01 6.602373e-02 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1195 1259 N_Lyso_152 CB_Lyso_160 1 3.344577e-03 8.754290e-06 ; 0.371233 3.194490e-01 6.733727e-01 1.425000e-07 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1195 1260 - N_Lyso_152 C_Lyso_160 1 0.000000e+00 1.849417e-06 ; 0.332853 -1.849417e-06 3.278500e-04 0.000000e+00 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1195 1261 - N_Lyso_152 O_Lyso_160 1 0.000000e+00 9.605383e-07 ; 0.315169 -9.605383e-07 2.057500e-06 0.000000e+00 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1195 1262 CA_Lyso_152 CB_Lyso_153 1 0.000000e+00 3.810369e-05 ; 0.428299 -3.810369e-05 9.999999e-01 9.999965e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1204 CA_Lyso_152 C_Lyso_153 1 0.000000e+00 9.626856e-06 ; 0.381906 -9.626856e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1205 CA_Lyso_152 O_Lyso_153 1 0.000000e+00 6.975611e-05 ; 0.450435 -6.975611e-05 3.158604e-02 6.970231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1206 @@ -57974,37 +66814,36 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- CA_Lyso_152 CA_Lyso_154 1 0.000000e+00 2.576656e-05 ; 0.414561 -2.576656e-05 9.999797e-01 3.755717e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1208 CA_Lyso_152 CB_Lyso_154 1 8.542394e-03 1.788590e-04 ; 0.524995 1.019972e-01 7.479110e-01 1.050659e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1209 CA_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.001441e-04 ; 0.521016 -4.001441e-04 7.034352e-03 1.144375e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1210 + CA_Lyso_152 CD_Lyso_154 1 0.000000e+00 1.831578e-05 ; 0.402935 -1.831578e-05 0.000000e+00 3.379242e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1211 + CA_Lyso_152 NE_Lyso_154 1 0.000000e+00 2.514328e-06 ; 0.341483 -2.514328e-06 0.000000e+00 6.632485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1212 + CA_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.508127e-06 ; 0.358509 -4.508127e-06 0.000000e+00 7.132367e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1213 + CA_Lyso_152 NH1_Lyso_154 1 0.000000e+00 3.626888e-06 ; 0.352069 -3.626888e-06 0.000000e+00 5.968115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1214 + CA_Lyso_152 NH2_Lyso_154 1 0.000000e+00 3.626888e-06 ; 0.352069 -3.626888e-06 0.000000e+00 5.968115e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1215 CA_Lyso_152 C_Lyso_154 1 9.513056e-03 1.284649e-04 ; 0.487990 1.761147e-01 6.494530e-01 2.191602e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1216 + CA_Lyso_152 O_Lyso_154 1 0.000000e+00 2.495865e-06 ; 0.341273 -2.495865e-06 0.000000e+00 2.723127e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1217 CA_Lyso_152 N_Lyso_155 1 6.819241e-03 3.694723e-05 ; 0.419090 3.146517e-01 9.990986e-01 2.344620e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1218 CA_Lyso_152 CA_Lyso_155 1 1.145446e-02 1.426178e-04 ; 0.481430 2.299933e-01 1.000000e+00 1.196610e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1219 CA_Lyso_152 CB_Lyso_155 1 8.363355e-03 8.134682e-05 ; 0.462019 2.149614e-01 9.985999e-01 1.595751e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1220 CA_Lyso_152 OG1_Lyso_155 1 1.488244e-03 2.160188e-06 ; 0.336488 2.563284e-01 9.832513e-01 7.088195e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1196 1221 CA_Lyso_152 CG2_Lyso_155 1 1.251343e-02 1.907206e-04 ; 0.497932 2.052556e-01 6.921837e-01 1.333233e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1222 CA_Lyso_152 C_Lyso_155 1 1.726561e-02 2.426080e-04 ; 0.491233 3.071840e-01 5.318111e-01 6.507525e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1223 + CA_Lyso_152 O_Lyso_155 1 0.000000e+00 4.182210e-06 ; 0.356274 -4.182210e-06 0.000000e+00 1.507557e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1224 CA_Lyso_152 N_Lyso_156 1 8.521068e-03 5.341125e-05 ; 0.429394 3.398563e-01 9.972391e-01 3.699475e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1225 CA_Lyso_152 CA_Lyso_156 1 1.754442e-02 2.264227e-04 ; 0.484317 3.398585e-01 9.972809e-01 1.209740e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1226 CA_Lyso_152 C_Lyso_156 1 1.559676e-02 2.130351e-04 ; 0.488918 2.854683e-01 3.501709e-01 1.087775e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1227 CA_Lyso_152 N_Lyso_157 1 1.070379e-02 8.691223e-05 ; 0.448323 3.295599e-01 8.179987e-01 5.148000e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1229 CA_Lyso_152 CA_Lyso_157 1 2.679634e-02 5.290112e-04 ; 0.519874 3.393331e-01 9.872488e-01 2.163300e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1230 CA_Lyso_152 CB_Lyso_157 1 2.820995e-02 9.331670e-04 ; 0.566578 2.131991e-01 8.716225e-02 1.122245e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1231 - CA_Lyso_152 OG1_Lyso_157 1 0.000000e+00 9.591945e-06 ; 0.381791 -9.591945e-06 1.771500e-05 3.144200e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1196 1232 CA_Lyso_152 C_Lyso_157 1 1.200840e-02 1.075513e-04 ; 0.455710 3.351928e-01 9.116471e-01 2.500000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1234 CA_Lyso_152 O_Lyso_157 1 2.178607e-03 3.490863e-06 ; 0.342078 3.399110e-01 9.982890e-01 2.502250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1235 CA_Lyso_152 N_Lyso_158 1 3.275993e-03 3.643440e-05 ; 0.472456 7.364012e-02 5.943440e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1236 CA_Lyso_152 CA_Lyso_158 1 3.387792e-02 9.139116e-04 ; 0.547643 3.139564e-01 6.058351e-01 6.628750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1237 CA_Lyso_152 CE3_Lyso_158 1 5.103027e-03 7.672804e-05 ; 0.496807 8.484801e-02 7.373980e-03 1.729500e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1244 - CA_Lyso_152 C_Lyso_158 1 0.000000e+00 1.437702e-05 ; 0.394887 -1.437702e-05 7.415575e-04 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1248 - CA_Lyso_152 N_Lyso_159 1 0.000000e+00 8.598665e-06 ; 0.378329 -8.598665e-06 5.951850e-04 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1250 CA_Lyso_152 CA_Lyso_159 1 1.660818e-02 5.686921e-04 ; 0.569848 1.212570e-01 1.485836e-02 3.209500e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1251 CA_Lyso_152 CB_Lyso_159 1 1.240054e-02 2.781237e-04 ; 0.531047 1.382240e-01 2.059507e-02 1.426550e-04 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1196 1252 - CA_Lyso_152 CG_Lyso_159 1 0.000000e+00 1.618122e-05 ; 0.398796 -1.618122e-05 3.001750e-04 1.550500e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1253 CA_Lyso_152 N_Lyso_160 1 3.503021e-03 3.952872e-05 ; 0.473600 7.760910e-02 6.415147e-03 0.000000e+00 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1258 CA_Lyso_152 CA_Lyso_160 1 3.091923e-02 7.855179e-04 ; 0.542194 3.042574e-01 5.026902e-01 4.899750e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1259 CA_Lyso_152 CB_Lyso_160 1 8.191608e-03 5.077609e-05 ; 0.428596 3.303841e-01 8.310745e-01 1.356200e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1196 1260 - CA_Lyso_152 C_Lyso_160 1 0.000000e+00 1.363944e-05 ; 0.393157 -1.363944e-05 1.073285e-03 0.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1261 - CA_Lyso_152 O_Lyso_160 1 0.000000e+00 5.137645e-06 ; 0.362435 -5.137645e-06 3.057600e-04 0.000000e+00 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1196 1262 - CA_Lyso_152 N_Lyso_161 1 0.000000e+00 1.022920e-05 ; 0.383843 -1.022920e-05 1.455600e-04 1.772500e-06 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1196 1263 - CA_Lyso_152 CA_Lyso_161 1 0.000000e+00 7.616841e-05 ; 0.453748 -7.616841e-05 4.996275e-04 2.960250e-05 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1196 1264 CA_Lyso_152 CD1_Lyso_161 1 8.021574e-03 1.214541e-04 ; 0.497384 1.324485e-01 1.842885e-02 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1267 CA_Lyso_152 CD2_Lyso_161 1 8.021574e-03 1.214541e-04 ; 0.497384 1.324485e-01 1.842885e-02 2.497000e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1268 CA_Lyso_152 CE1_Lyso_161 1 1.157470e-02 1.754401e-04 ; 0.497473 1.909109e-01 5.676312e-02 1.041650e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1196 1269 @@ -58012,34 +66851,42 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- CB_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.555578e-05 ; 0.434722 -4.555578e-05 9.999779e-01 9.999983e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1203 CB_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.608272e-05 ; 0.398593 -1.608272e-05 9.998748e-01 7.789042e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1204 CB_Lyso_152 C_Lyso_153 1 0.000000e+00 4.056265e-05 ; 0.430537 -4.056265e-05 7.234370e-01 7.623640e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1205 + CB_Lyso_152 O_Lyso_153 1 0.000000e+00 4.495798e-06 ; 0.358427 -4.495798e-06 0.000000e+00 3.663208e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1206 CB_Lyso_152 N_Lyso_154 1 0.000000e+00 1.296773e-04 ; 0.474321 -1.296773e-04 1.165151e-02 1.715512e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1207 CB_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.924681e-05 ; 0.444347 -5.924681e-05 1.723235e-03 2.212355e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1208 + CB_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.743201e-05 ; 0.416730 -2.743201e-05 0.000000e+00 1.070461e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1209 + CB_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.272674e-05 ; 0.422904 -3.272674e-05 0.000000e+00 1.101946e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1210 + CB_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.593050e-05 ; 0.414780 -2.593050e-05 0.000000e+00 6.063251e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1211 + CB_Lyso_152 NE_Lyso_154 1 0.000000e+00 5.078620e-06 ; 0.362086 -5.078620e-06 0.000000e+00 2.188029e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1212 + CB_Lyso_152 CZ_Lyso_154 1 0.000000e+00 8.921582e-06 ; 0.379493 -8.921582e-06 0.000000e+00 2.341162e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1213 + CB_Lyso_152 NH1_Lyso_154 1 0.000000e+00 6.958272e-06 ; 0.371714 -6.958272e-06 0.000000e+00 1.558837e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1214 + CB_Lyso_152 NH2_Lyso_154 1 0.000000e+00 6.958272e-06 ; 0.371714 -6.958272e-06 0.000000e+00 1.558837e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1215 + CB_Lyso_152 C_Lyso_154 1 0.000000e+00 8.837798e-06 ; 0.379194 -8.837798e-06 0.000000e+00 4.021537e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1216 + CB_Lyso_152 O_Lyso_154 1 0.000000e+00 5.547195e-06 ; 0.364759 -5.547195e-06 0.000000e+00 4.785317e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1217 + CB_Lyso_152 N_Lyso_155 1 0.000000e+00 2.615348e-06 ; 0.342605 -2.615348e-06 0.000000e+00 7.218102e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1218 CB_Lyso_152 CA_Lyso_155 1 0.000000e+00 2.372581e-04 ; 0.498810 -2.372581e-04 5.293506e-02 2.995639e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1219 CB_Lyso_152 CB_Lyso_155 1 1.446952e-02 4.326596e-04 ; 0.557120 1.209767e-01 2.839542e-01 2.768530e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1220 CB_Lyso_152 OG1_Lyso_155 1 5.106286e-03 3.644824e-05 ; 0.438795 1.788437e-01 3.483062e-01 1.115242e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1197 1221 - CB_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.564516e-05 ; 0.414397 -2.564516e-05 5.938150e-04 2.268783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1222 + CB_Lyso_152 CG2_Lyso_155 1 0.000000e+00 2.242890e-05 ; 0.409796 -2.242890e-05 5.938150e-04 2.268783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1222 + CB_Lyso_152 C_Lyso_155 1 0.000000e+00 1.351622e-05 ; 0.392860 -1.351622e-05 0.000000e+00 1.818522e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1223 + CB_Lyso_152 O_Lyso_155 1 0.000000e+00 4.539443e-06 ; 0.358716 -4.539443e-06 0.000000e+00 2.646387e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1224 CB_Lyso_152 N_Lyso_156 1 3.928152e-03 4.585592e-05 ; 0.476286 8.412426e-02 7.271995e-03 1.065085e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1225 CB_Lyso_152 CA_Lyso_156 1 1.973882e-02 4.401974e-04 ; 0.530544 2.212763e-01 2.388677e-01 3.380315e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1197 1226 CB_Lyso_152 N_Lyso_157 1 7.952396e-03 9.012082e-05 ; 0.473938 1.754328e-01 4.214215e-02 9.822250e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1229 CB_Lyso_152 CA_Lyso_157 1 3.701762e-02 1.067719e-03 ; 0.553785 3.208484e-01 6.917519e-01 1.307290e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1230 + CB_Lyso_152 CB_Lyso_157 1 0.000000e+00 7.630794e-05 ; 0.453817 -7.630794e-05 0.000000e+00 4.213667e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1231 + CB_Lyso_152 OG1_Lyso_157 1 0.000000e+00 5.881609e-06 ; 0.366543 -5.881609e-06 0.000000e+00 1.701732e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1197 1232 + CB_Lyso_152 CG2_Lyso_157 1 0.000000e+00 2.747879e-05 ; 0.416789 -2.747879e-05 0.000000e+00 4.040210e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1233 CB_Lyso_152 C_Lyso_157 1 1.489551e-02 1.712151e-04 ; 0.475059 3.239728e-01 7.346166e-01 5.820250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1234 CB_Lyso_152 O_Lyso_157 1 3.836885e-03 1.083363e-05 ; 0.375952 3.397218e-01 9.946619e-01 2.555350e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1235 CB_Lyso_152 CA_Lyso_158 1 3.083536e-02 7.160533e-04 ; 0.534133 3.319652e-01 8.567490e-01 3.978900e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1237 CB_Lyso_152 CD2_Lyso_158 1 6.318878e-03 9.088551e-05 ; 0.493146 1.098311e-01 1.192573e-02 1.917275e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1241 CB_Lyso_152 CE3_Lyso_158 1 1.155820e-02 1.124686e-04 ; 0.462051 2.969541e-01 4.367837e-01 6.192625e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1244 - CB_Lyso_152 CZ2_Lyso_158 1 0.000000e+00 1.742802e-05 ; 0.401271 -1.742802e-05 1.606750e-04 1.424895e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1245 CB_Lyso_152 CZ3_Lyso_158 1 9.505008e-03 7.749641e-05 ; 0.448630 2.914496e-01 3.928849e-01 1.282220e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1246 CB_Lyso_152 CH2_Lyso_158 1 8.652636e-03 1.052627e-04 ; 0.479573 1.778126e-01 4.771003e-02 1.558242e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1247 CB_Lyso_152 C_Lyso_158 1 4.569783e-03 6.387634e-05 ; 0.490803 8.173180e-02 6.944802e-03 4.665250e-05 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1248 - CB_Lyso_152 O_Lyso_158 1 0.000000e+00 4.228092e-06 ; 0.356598 -4.228092e-06 1.281145e-03 1.218250e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1249 - CB_Lyso_152 CA_Lyso_159 1 0.000000e+00 1.091871e-04 ; 0.467571 -1.091871e-04 1.851500e-05 3.067850e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1251 - CB_Lyso_152 OD1_Lyso_159 1 0.000000e+00 6.336392e-06 ; 0.368825 -6.336392e-06 4.417500e-06 4.561325e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1197 1254 - CB_Lyso_152 OD2_Lyso_159 1 0.000000e+00 6.336392e-06 ; 0.368825 -6.336392e-06 4.417500e-06 4.561325e-04 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1197 1255 - CB_Lyso_152 N_Lyso_160 1 0.000000e+00 8.067001e-06 ; 0.376322 -8.067001e-06 9.420600e-04 3.275000e-07 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1258 CB_Lyso_152 CA_Lyso_160 1 3.177678e-02 8.181249e-04 ; 0.543398 3.085603e-01 5.460840e-01 2.819050e-04 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1197 1259 CB_Lyso_152 CB_Lyso_160 1 9.802227e-03 7.277135e-05 ; 0.441678 3.300875e-01 8.263451e-01 5.765600e-04 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1197 1260 - CB_Lyso_152 O_Lyso_160 1 0.000000e+00 4.825482e-06 ; 0.360547 -4.825482e-06 4.999525e-04 6.070750e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1197 1262 - CB_Lyso_152 N_Lyso_161 1 0.000000e+00 8.801352e-06 ; 0.379064 -8.801352e-06 4.996025e-04 5.366500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1197 1263 CB_Lyso_152 CG_Lyso_161 1 4.452971e-03 6.249820e-05 ; 0.491137 7.931810e-02 6.629620e-03 8.410000e-06 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1266 CB_Lyso_152 CD1_Lyso_161 1 9.531750e-03 6.830498e-05 ; 0.439083 3.325316e-01 8.661377e-01 1.896000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1267 CB_Lyso_152 CD2_Lyso_161 1 9.531750e-03 6.830498e-05 ; 0.439083 3.325316e-01 8.661377e-01 1.896000e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1197 1268 @@ -58050,20 +66897,32 @@ CG2_Lyso_151 CB_Lyso_160 1 2.163105e-03 3.456123e-06 ; 0.341915 3.384590e- OG1_Lyso_152 O_Lyso_152 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 2.107111e-02 7.505917e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1201 OG1_Lyso_152 N_Lyso_153 1 0.000000e+00 3.801935e-06 ; 0.353455 -3.801935e-06 3.951694e-01 6.495572e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1202 OG1_Lyso_152 CA_Lyso_153 1 0.000000e+00 2.550138e-05 ; 0.414203 -2.550138e-05 3.980974e-02 4.756823e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1203 -OG1_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.349338e-06 ; 0.324223 -1.349338e-06 1.352737e-03 3.743160e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1204 -OG1_Lyso_152 CA_Lyso_157 1 0.000000e+00 7.023728e-06 ; 0.372004 -7.023728e-06 3.315775e-04 3.413600e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1230 -OG1_Lyso_152 C_Lyso_157 1 0.000000e+00 1.191400e-06 ; 0.320877 -1.191400e-06 1.085470e-03 7.675000e-07 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1234 +OG1_Lyso_152 CB_Lyso_153 1 0.000000e+00 1.329298e-06 ; 0.323819 -1.329298e-06 1.352737e-03 3.743160e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1204 +OG1_Lyso_152 C_Lyso_153 1 0.000000e+00 8.478985e-07 ; 0.311910 -8.478985e-07 0.000000e+00 7.733955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1205 +OG1_Lyso_152 O_Lyso_153 1 0.000000e+00 5.714345e-07 ; 0.301819 -5.714345e-07 0.000000e+00 7.070088e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1206 +OG1_Lyso_152 N_Lyso_154 1 0.000000e+00 7.355068e-07 ; 0.308235 -7.355068e-07 0.000000e+00 2.673292e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1207 +OG1_Lyso_152 CA_Lyso_154 1 0.000000e+00 4.651798e-06 ; 0.359447 -4.651798e-06 0.000000e+00 3.546360e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1208 +OG1_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.941447e-06 ; 0.345977 -2.941447e-06 0.000000e+00 2.325520e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1209 +OG1_Lyso_152 CG_Lyso_154 1 0.000000e+00 3.859283e-06 ; 0.353896 -3.859283e-06 0.000000e+00 2.734471e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1210 +OG1_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.885780e-06 ; 0.345426 -2.885780e-06 0.000000e+00 1.695294e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1211 +OG1_Lyso_152 NE_Lyso_154 1 0.000000e+00 1.059354e-06 ; 0.317751 -1.059354e-06 0.000000e+00 8.118037e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1212 +OG1_Lyso_152 CZ_Lyso_154 1 0.000000e+00 1.694901e-06 ; 0.330442 -1.694901e-06 0.000000e+00 8.167037e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1213 +OG1_Lyso_152 NH1_Lyso_154 1 0.000000e+00 7.805535e-07 ; 0.309766 -7.805535e-07 0.000000e+00 8.511712e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1214 +OG1_Lyso_152 NH2_Lyso_154 1 0.000000e+00 7.805535e-07 ; 0.309766 -7.805535e-07 0.000000e+00 8.511712e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1215 +OG1_Lyso_152 C_Lyso_154 1 0.000000e+00 7.600293e-07 ; 0.309079 -7.600293e-07 0.000000e+00 1.080617e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1216 +OG1_Lyso_152 O_Lyso_154 1 0.000000e+00 1.069679e-06 ; 0.318008 -1.069679e-06 0.000000e+00 1.772904e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1217 +OG1_Lyso_152 N_Lyso_155 1 0.000000e+00 7.062074e-07 ; 0.307193 -7.062074e-07 0.000000e+00 2.212402e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1198 1218 +OG1_Lyso_152 CA_Lyso_155 1 0.000000e+00 3.075918e-06 ; 0.347268 -3.075918e-06 0.000000e+00 8.301832e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1219 +OG1_Lyso_152 CB_Lyso_155 1 0.000000e+00 4.420096e-06 ; 0.357920 -4.420096e-06 0.000000e+00 8.372052e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1220 +OG1_Lyso_152 OG1_Lyso_155 1 0.000000e+00 5.796730e-07 ; 0.302180 -5.796730e-07 0.000000e+00 3.974597e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1198 1221 +OG1_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.242592e-06 ; 0.348798 -3.242592e-06 0.000000e+00 8.169795e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1222 OG1_Lyso_152 O_Lyso_157 1 1.017714e-03 9.757607e-07 ; 0.314017 2.653676e-01 2.378477e-01 1.934075e-04 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1235 OG1_Lyso_152 CA_Lyso_158 1 7.361702e-03 5.906326e-05 ; 0.447428 2.293924e-01 1.190297e-01 1.713475e-04 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1237 OG1_Lyso_152 CE3_Lyso_158 1 2.756352e-03 8.884516e-06 ; 0.384341 2.137841e-01 8.814902e-02 1.877600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1244 OG1_Lyso_152 CZ3_Lyso_158 1 2.315480e-03 6.394648e-06 ; 0.374567 2.096069e-01 8.134075e-02 5.181600e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1246 -OG1_Lyso_152 CH2_Lyso_158 1 0.000000e+00 1.816347e-06 ; 0.332353 -1.816347e-06 3.024500e-05 5.318225e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1247 -OG1_Lyso_152 C_Lyso_158 1 0.000000e+00 1.354115e-06 ; 0.324318 -1.354115e-06 4.273250e-04 1.027750e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1248 -OG1_Lyso_152 O_Lyso_158 1 0.000000e+00 5.843769e-07 ; 0.302383 -5.843769e-07 2.697250e-05 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1249 OG1_Lyso_152 CA_Lyso_160 1 7.829059e-03 5.002756e-05 ; 0.430774 3.063020e-01 5.228615e-01 9.747750e-05 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1198 1259 OG1_Lyso_152 CB_Lyso_160 1 1.514305e-03 1.742547e-06 ; 0.323714 3.289895e-01 8.090690e-01 2.332275e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1198 1260 OG1_Lyso_152 C_Lyso_160 1 4.231516e-04 6.046375e-07 ; 0.335609 7.403498e-02 5.988772e-03 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1261 -OG1_Lyso_152 O_Lyso_160 1 0.000000e+00 4.185363e-07 ; 0.294088 -4.185363e-07 5.340500e-04 0.000000e+00 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1198 1262 OG1_Lyso_152 CB_Lyso_161 1 1.566623e-03 6.763161e-06 ; 0.403519 9.072337e-02 8.256617e-03 0.000000e+00 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1198 1265 OG1_Lyso_152 CG_Lyso_161 1 2.438151e-03 9.917492e-06 ; 0.399537 1.498508e-01 2.575899e-02 0.000000e+00 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1266 OG1_Lyso_152 CD1_Lyso_161 1 1.341349e-03 1.345966e-06 ; 0.316409 3.341871e-01 8.941730e-01 5.166500e-05 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1198 1267 @@ -58076,14 +66935,33 @@ CG2_Lyso_152 O_Lyso_152 1 0.000000e+00 2.909334e-06 ; 0.345660 -2.909334e- CG2_Lyso_152 N_Lyso_153 1 0.000000e+00 9.997387e-06 ; 0.383110 -9.997387e-06 9.998048e-01 9.656826e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1202 CG2_Lyso_152 CA_Lyso_153 1 0.000000e+00 4.496788e-05 ; 0.434252 -4.496788e-05 9.643498e-01 6.548375e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1203 CG2_Lyso_152 CB_Lyso_153 1 0.000000e+00 7.405556e-05 ; 0.452685 -7.405556e-05 1.772725e-02 8.087254e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1204 +CG2_Lyso_152 C_Lyso_153 1 0.000000e+00 4.644032e-06 ; 0.359397 -4.644032e-06 0.000000e+00 2.259785e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1205 +CG2_Lyso_152 O_Lyso_153 1 0.000000e+00 2.730097e-06 ; 0.343833 -2.730097e-06 0.000000e+00 1.555226e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1206 +CG2_Lyso_152 N_Lyso_154 1 0.000000e+00 2.846998e-06 ; 0.345037 -2.846998e-06 0.000000e+00 5.830564e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1207 +CG2_Lyso_152 CA_Lyso_154 1 0.000000e+00 2.208429e-05 ; 0.409267 -2.208429e-05 0.000000e+00 9.172672e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1208 +CG2_Lyso_152 CB_Lyso_154 1 0.000000e+00 1.262790e-05 ; 0.390641 -1.262790e-05 0.000000e+00 5.288795e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1209 +CG2_Lyso_152 CG_Lyso_154 1 0.000000e+00 1.581504e-05 ; 0.398036 -1.581504e-05 0.000000e+00 5.652289e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1210 +CG2_Lyso_152 CD_Lyso_154 1 0.000000e+00 1.168155e-05 ; 0.388113 -1.168155e-05 0.000000e+00 3.678768e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1211 +CG2_Lyso_152 NE_Lyso_154 1 0.000000e+00 2.858899e-06 ; 0.345157 -2.858899e-06 0.000000e+00 1.640519e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1212 +CG2_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.235954e-06 ; 0.356653 -4.235954e-06 0.000000e+00 1.841445e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1213 +CG2_Lyso_152 NH1_Lyso_154 1 0.000000e+00 4.383638e-06 ; 0.357673 -4.383638e-06 0.000000e+00 1.836133e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1214 +CG2_Lyso_152 NH2_Lyso_154 1 0.000000e+00 4.383638e-06 ; 0.357673 -4.383638e-06 0.000000e+00 1.836133e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1215 +CG2_Lyso_152 C_Lyso_154 1 0.000000e+00 3.602985e-06 ; 0.351875 -3.602985e-06 0.000000e+00 2.109634e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1216 +CG2_Lyso_152 O_Lyso_154 1 0.000000e+00 4.473482e-06 ; 0.358278 -4.473482e-06 0.000000e+00 2.666628e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1217 +CG2_Lyso_152 N_Lyso_155 1 0.000000e+00 3.255058e-06 ; 0.348910 -3.255058e-06 0.000000e+00 4.888120e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1218 +CG2_Lyso_152 CA_Lyso_155 1 0.000000e+00 1.580259e-05 ; 0.398010 -1.580259e-05 0.000000e+00 1.656348e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1219 CG2_Lyso_152 CB_Lyso_155 1 0.000000e+00 1.783569e-05 ; 0.402045 -1.783569e-05 2.829042e-03 1.681783e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1220 CG2_Lyso_152 OG1_Lyso_155 1 0.000000e+00 4.153852e-05 ; 0.431391 -4.153852e-05 2.625118e-02 7.541587e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1221 +CG2_Lyso_152 CG2_Lyso_155 1 0.000000e+00 1.303400e-05 ; 0.391673 -1.303400e-05 0.000000e+00 1.528283e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1222 +CG2_Lyso_152 O_Lyso_155 1 0.000000e+00 1.539503e-06 ; 0.327805 -1.539503e-06 0.000000e+00 1.681582e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1224 CG2_Lyso_152 N_Lyso_156 1 2.016051e-03 1.390102e-05 ; 0.436272 7.309644e-02 5.881585e-03 8.388700e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1225 CG2_Lyso_152 CA_Lyso_156 1 1.222483e-02 1.431190e-04 ; 0.476514 2.610527e-01 3.972360e-01 2.614800e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1199 1226 CG2_Lyso_152 C_Lyso_156 1 6.979721e-03 5.875358e-05 ; 0.451024 2.072917e-01 7.779652e-02 2.026850e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1227 -CG2_Lyso_152 O_Lyso_156 1 0.000000e+00 1.754712e-06 ; 0.331398 -1.754712e-06 4.841325e-04 3.215075e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1228 CG2_Lyso_152 N_Lyso_157 1 6.270429e-03 3.803026e-05 ; 0.427043 2.584671e-01 2.082724e-01 1.647450e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1229 CG2_Lyso_152 CA_Lyso_157 1 1.890357e-02 2.697665e-04 ; 0.492501 3.311614e-01 8.435983e-01 1.086788e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1230 +CG2_Lyso_152 CB_Lyso_157 1 0.000000e+00 2.693986e-05 ; 0.416102 -2.693986e-05 0.000000e+00 3.482530e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1199 1231 +CG2_Lyso_152 OG1_Lyso_157 1 0.000000e+00 2.109429e-06 ; 0.336522 -2.109429e-06 0.000000e+00 1.596232e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1232 +CG2_Lyso_152 CG2_Lyso_157 1 0.000000e+00 9.683957e-06 ; 0.382095 -9.683957e-06 0.000000e+00 3.299227e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1199 1233 CG2_Lyso_152 C_Lyso_157 1 6.833266e-03 3.491960e-05 ; 0.415024 3.342930e-01 8.959976e-01 1.391325e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1234 CG2_Lyso_152 O_Lyso_157 1 1.589621e-03 1.861681e-06 ; 0.324665 3.393295e-01 9.871814e-01 2.612500e-04 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1199 1235 CG2_Lyso_152 N_Lyso_158 1 3.909022e-03 2.206344e-05 ; 0.421956 1.731422e-01 4.032495e-02 1.537000e-05 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1199 1236 @@ -58108,13 +66986,16 @@ CG2_Lyso_152 CD2_Lyso_161 1 2.766350e-03 6.605882e-06 ; 0.365598 2.896167e- CG2_Lyso_152 CE1_Lyso_161 1 2.887883e-03 6.786820e-06 ; 0.364626 3.072082e-01 5.320589e-01 2.577750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1269 CG2_Lyso_152 CE2_Lyso_161 1 2.887883e-03 6.786820e-06 ; 0.364626 3.072082e-01 5.320589e-01 2.577750e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1270 CG2_Lyso_152 CZ_Lyso_161 1 4.387633e-03 3.212250e-05 ; 0.440653 1.498274e-01 2.574739e-02 3.107975e-04 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1199 1271 -CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e-06 2.249500e-05 3.977200e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1199 1272 C_Lyso_152 O_Lyso_153 1 0.000000e+00 8.224278e-06 ; 0.376928 -8.224278e-06 9.996135e-01 8.738314e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1200 1206 C_Lyso_152 N_Lyso_154 1 0.000000e+00 1.055898e-06 ; 0.317664 -1.055898e-06 1.000000e+00 9.135010e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1207 C_Lyso_152 CA_Lyso_154 1 0.000000e+00 4.577263e-06 ; 0.358964 -4.577263e-06 9.999966e-01 7.201513e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1208 C_Lyso_152 CB_Lyso_154 1 0.000000e+00 1.348832e-05 ; 0.392792 -1.348832e-05 4.287931e-01 1.605673e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1209 - C_Lyso_152 CG_Lyso_154 1 0.000000e+00 8.686203e-06 ; 0.378648 -8.686203e-06 5.347250e-05 1.402126e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1210 + C_Lyso_152 CG_Lyso_154 1 0.000000e+00 5.497345e-06 ; 0.364485 -5.497345e-06 5.347250e-05 1.402126e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1210 + C_Lyso_152 CD_Lyso_154 1 0.000000e+00 3.416952e-06 ; 0.350324 -3.416952e-06 0.000000e+00 2.407908e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1200 1211 + C_Lyso_152 NE_Lyso_154 1 0.000000e+00 1.625492e-06 ; 0.329293 -1.625492e-06 0.000000e+00 2.397205e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1212 + C_Lyso_152 CZ_Lyso_154 1 0.000000e+00 2.720879e-06 ; 0.343737 -2.720879e-06 0.000000e+00 1.960500e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1200 1213 C_Lyso_152 C_Lyso_154 1 3.424657e-03 1.680268e-05 ; 0.412218 1.745001e-01 9.170295e-01 3.192204e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1200 1216 + C_Lyso_152 O_Lyso_154 1 0.000000e+00 4.888255e-07 ; 0.297918 -4.888255e-07 0.000000e+00 2.447492e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1200 1217 C_Lyso_152 N_Lyso_155 1 2.398302e-03 4.947713e-06 ; 0.356793 2.906320e-01 9.972228e-01 3.715257e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1200 1218 C_Lyso_152 CA_Lyso_155 1 7.576914e-03 5.291471e-05 ; 0.437201 2.712366e-01 9.996507e-01 5.409180e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1219 C_Lyso_152 CB_Lyso_155 1 8.909245e-03 8.093250e-05 ; 0.456787 2.451878e-01 9.253763e-01 8.265912e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1200 1220 @@ -58133,14 +67014,20 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O_Lyso_153 1 0.000000e+00 4.585876e-06 ; 0.359020 -4.585876e-06 9.999982e-01 8.692288e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1206 O_Lyso_152 N_Lyso_154 1 0.000000e+00 2.049873e-06 ; 0.335720 -2.049873e-06 9.992827e-01 5.713040e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1207 O_Lyso_152 CA_Lyso_154 1 0.000000e+00 5.012288e-06 ; 0.361690 -5.012288e-06 9.914406e-01 4.324484e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1208 - O_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.596295e-06 ; 0.342397 -2.596295e-06 8.469600e-04 1.634434e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1209 + O_Lyso_152 CB_Lyso_154 1 0.000000e+00 2.432590e-06 ; 0.340543 -2.432590e-06 8.469600e-04 1.634434e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1209 + O_Lyso_152 CG_Lyso_154 1 0.000000e+00 4.263338e-06 ; 0.356845 -4.263338e-06 0.000000e+00 1.609806e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1210 + O_Lyso_152 CD_Lyso_154 1 0.000000e+00 2.625614e-06 ; 0.342717 -2.625614e-06 0.000000e+00 5.520033e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1201 1211 + O_Lyso_152 NE_Lyso_154 1 0.000000e+00 3.872575e-07 ; 0.292191 -3.872575e-07 0.000000e+00 1.292479e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1212 + O_Lyso_152 CZ_Lyso_154 1 0.000000e+00 4.228323e-07 ; 0.294339 -4.228323e-07 0.000000e+00 8.826787e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1213 + O_Lyso_152 NH1_Lyso_154 1 0.000000e+00 5.437652e-07 ; 0.300574 -5.437652e-07 0.000000e+00 3.439567e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1214 + O_Lyso_152 NH2_Lyso_154 1 0.000000e+00 5.437652e-07 ; 0.300574 -5.437652e-07 0.000000e+00 3.439567e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1215 O_Lyso_152 C_Lyso_154 1 1.681142e-03 3.815672e-06 ; 0.362516 1.851731e-01 8.018346e-01 2.272995e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1216 O_Lyso_152 O_Lyso_154 1 1.907230e-03 1.142449e-05 ; 0.426160 7.959932e-02 3.398515e-01 7.346490e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1217 O_Lyso_152 N_Lyso_155 1 6.542734e-04 4.217880e-07 ; 0.293916 2.537256e-01 9.794164e-01 7.423175e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1218 O_Lyso_152 CA_Lyso_155 1 2.199252e-03 5.194968e-06 ; 0.364937 2.327594e-01 9.984950e-01 1.132875e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1219 O_Lyso_152 CB_Lyso_155 1 3.656577e-03 1.504636e-05 ; 0.400307 2.221560e-01 9.194258e-01 1.279279e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1220 O_Lyso_152 OG1_Lyso_155 1 7.874700e-04 6.292669e-07 ; 0.304626 2.463617e-01 7.967795e-01 6.958255e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1201 1221 - O_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.326911e-06 ; 0.349545 -3.326911e-06 3.719100e-04 1.172206e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1201 1222 + O_Lyso_152 CG2_Lyso_155 1 0.000000e+00 3.015570e-06 ; 0.346695 -3.015570e-06 3.719100e-04 1.172206e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1201 1222 O_Lyso_152 C_Lyso_155 1 2.454200e-03 4.438537e-06 ; 0.349051 3.392500e-01 9.856722e-01 4.280775e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1223 O_Lyso_152 O_Lyso_155 1 6.055042e-03 4.296460e-05 ; 0.438361 2.133357e-01 2.435188e-01 4.015060e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1224 O_Lyso_152 N_Lyso_156 1 3.671394e-04 9.911127e-08 ; 0.254223 3.400000e-01 1.000000e+00 4.259750e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1225 @@ -58149,7 +67036,6 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O_Lyso_156 1 5.570504e-03 3.215083e-05 ; 0.423529 2.412886e-01 1.496483e-01 4.780300e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1228 O_Lyso_152 N_Lyso_157 1 1.404736e-03 1.566042e-06 ; 0.322009 3.150110e-01 6.182547e-01 5.519000e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1201 1229 O_Lyso_152 CA_Lyso_157 1 6.628530e-03 4.186870e-05 ; 0.429944 2.623523e-01 2.244401e-01 5.693500e-05 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1230 - O_Lyso_152 CB_Lyso_157 1 0.000000e+00 6.109663e-06 ; 0.367707 -6.109663e-06 6.613500e-05 4.326350e-04 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1201 1231 O_Lyso_152 C_Lyso_157 1 1.433243e-03 4.842826e-06 ; 0.387373 1.060427e-01 1.108728e-02 0.000000e+00 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1201 1234 O_Lyso_152 O_Lyso_157 1 3.576710e-03 9.538503e-06 ; 0.372391 3.352951e-01 9.134421e-01 1.480000e-04 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1201 1235 O_Lyso_152 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1201 1249 @@ -58162,52 +67048,121 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_152 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1201 1284 N_Lyso_153 CA_Lyso_154 1 0.000000e+00 4.463292e-06 ; 0.358210 -4.463292e-06 1.000000e+00 9.998679e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1208 N_Lyso_153 CB_Lyso_154 1 0.000000e+00 6.103708e-06 ; 0.367677 -6.103708e-06 4.999412e-01 2.080529e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1209 + N_Lyso_153 CG_Lyso_154 1 0.000000e+00 2.907072e-06 ; 0.345638 -2.907072e-06 0.000000e+00 1.177101e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1210 + N_Lyso_153 CD_Lyso_154 1 0.000000e+00 1.253541e-06 ; 0.322239 -1.253541e-06 0.000000e+00 6.852752e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1211 N_Lyso_153 C_Lyso_154 1 1.849571e-03 9.413223e-06 ; 0.414742 9.085396e-02 2.273505e-01 3.957600e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1202 1216 + N_Lyso_153 O_Lyso_154 1 0.000000e+00 2.049222e-07 ; 0.277097 -2.049222e-07 0.000000e+00 1.404700e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1202 1217 N_Lyso_153 N_Lyso_155 1 3.187636e-03 1.129740e-05 ; 0.390468 2.248532e-01 3.208572e-01 4.238572e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1202 1218 N_Lyso_153 CA_Lyso_155 1 7.527646e-03 8.831993e-05 ; 0.476687 1.603983e-01 4.904961e-02 2.239710e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1219 - N_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.134955e-05 ; 0.387182 -1.134955e-05 1.337775e-04 3.485080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1220 - N_Lyso_153 OG1_Lyso_155 1 0.000000e+00 9.495497e-07 ; 0.314867 -9.495497e-07 1.076850e-04 1.826545e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1202 1221 + N_Lyso_153 CB_Lyso_155 1 0.000000e+00 8.597614e-06 ; 0.378325 -8.597614e-06 1.337775e-04 3.485080e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1202 1220 + N_Lyso_153 OG1_Lyso_155 1 0.000000e+00 6.867926e-07 ; 0.306480 -6.867926e-07 1.076850e-04 1.826545e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1202 1221 + N_Lyso_153 CG2_Lyso_155 1 0.000000e+00 3.137794e-06 ; 0.347845 -3.137794e-06 0.000000e+00 3.695465e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1202 1222 N_Lyso_153 CA_Lyso_156 1 3.299045e-03 2.575771e-05 ; 0.445403 1.056353e-01 1.100072e-02 4.947825e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1202 1226 CA_Lyso_153 CB_Lyso_154 1 0.000000e+00 5.358367e-05 ; 0.440642 -5.358367e-05 1.000000e+00 9.999974e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1209 CA_Lyso_153 CG_Lyso_154 1 0.000000e+00 3.363927e-04 ; 0.513536 -3.363927e-04 1.312181e-01 8.647133e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1210 - CA_Lyso_153 CD_Lyso_154 1 0.000000e+00 5.203783e-05 ; 0.439569 -5.203783e-05 1.588000e-05 3.155733e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1211 + CA_Lyso_153 CD_Lyso_154 1 0.000000e+00 3.011739e-05 ; 0.419986 -3.011739e-05 1.588000e-05 3.155733e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1211 + CA_Lyso_153 NE_Lyso_154 1 0.000000e+00 3.121713e-06 ; 0.347696 -3.121713e-06 0.000000e+00 1.231877e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1212 + CA_Lyso_153 CZ_Lyso_154 1 0.000000e+00 4.645370e-06 ; 0.359406 -4.645370e-06 0.000000e+00 7.844152e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1213 + CA_Lyso_153 NH1_Lyso_154 1 0.000000e+00 4.548132e-06 ; 0.358773 -4.548132e-06 0.000000e+00 1.183908e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1214 + CA_Lyso_153 NH2_Lyso_154 1 0.000000e+00 4.548132e-06 ; 0.358773 -4.548132e-06 0.000000e+00 1.183908e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1215 CA_Lyso_153 C_Lyso_154 1 0.000000e+00 1.017026e-05 ; 0.383658 -1.017026e-05 9.999862e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1216 CA_Lyso_153 O_Lyso_154 1 0.000000e+00 3.911635e-05 ; 0.429236 -3.911635e-05 1.539743e-01 6.510325e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1217 CA_Lyso_153 N_Lyso_155 1 0.000000e+00 6.117589e-06 ; 0.367746 -6.117589e-06 9.999859e-01 5.027475e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1218 CA_Lyso_153 CA_Lyso_155 1 0.000000e+00 5.003656e-05 ; 0.438134 -5.003656e-05 9.998371e-01 4.741279e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1219 CA_Lyso_153 CB_Lyso_155 1 0.000000e+00 1.722997e-04 ; 0.485688 -1.722997e-04 2.674284e-01 2.264743e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1220 - CA_Lyso_153 OG1_Lyso_155 1 0.000000e+00 4.264528e-06 ; 0.356853 -4.264528e-06 1.390985e-03 6.588425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1221 + CA_Lyso_153 OG1_Lyso_155 1 0.000000e+00 4.233629e-06 ; 0.356637 -4.233629e-06 1.390985e-03 6.588425e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1221 + CA_Lyso_153 CG2_Lyso_155 1 0.000000e+00 2.032888e-05 ; 0.406452 -2.032888e-05 0.000000e+00 1.189257e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1203 1222 CA_Lyso_153 C_Lyso_155 1 4.849054e-03 6.982721e-05 ; 0.493243 8.418395e-02 1.360812e-01 2.693241e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1223 + CA_Lyso_153 O_Lyso_155 1 0.000000e+00 2.632579e-06 ; 0.342793 -2.632579e-06 0.000000e+00 3.453530e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1224 CA_Lyso_153 N_Lyso_156 1 5.537310e-03 3.801589e-05 ; 0.435958 2.016381e-01 9.557969e-01 1.973702e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1225 CA_Lyso_153 CA_Lyso_156 1 1.099683e-02 1.546247e-04 ; 0.491287 1.955221e-01 9.280227e-01 2.155689e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1203 1226 - CA_Lyso_153 N_Lyso_157 1 0.000000e+00 1.502892e-05 ; 0.396349 -1.502892e-05 2.305000e-06 3.635425e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1203 1229 + CA_Lyso_153 O_Lyso_156 1 0.000000e+00 4.574480e-06 ; 0.358945 -4.574480e-06 0.000000e+00 2.796545e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1203 1228 + CA_Lyso_153 CA_Lyso_157 1 0.000000e+00 6.740938e-05 ; 0.449152 -6.740938e-05 0.000000e+00 1.733690e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1230 + CA_Lyso_153 CB_Lyso_157 1 0.000000e+00 2.288364e-05 ; 0.410482 -2.288364e-05 0.000000e+00 5.922510e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1203 1231 + CA_Lyso_153 OG1_Lyso_157 1 0.000000e+00 6.256271e-06 ; 0.368434 -6.256271e-06 0.000000e+00 2.609103e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1203 1232 + CA_Lyso_153 CG2_Lyso_157 1 0.000000e+00 8.999669e-06 ; 0.379768 -8.999669e-06 0.000000e+00 5.952420e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1203 1233 + CA_Lyso_153 CD1_Lyso_158 1 0.000000e+00 1.324300e-05 ; 0.392192 -1.324300e-05 0.000000e+00 1.585767e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1240 + CA_Lyso_153 NE1_Lyso_158 1 0.000000e+00 1.062450e-05 ; 0.385058 -1.062450e-05 0.000000e+00 2.265285e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1203 1242 + CA_Lyso_153 CZ2_Lyso_158 1 0.000000e+00 1.436026e-05 ; 0.394848 -1.436026e-05 0.000000e+00 2.776290e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1245 + CA_Lyso_153 CZ3_Lyso_158 1 0.000000e+00 1.363319e-05 ; 0.393142 -1.363319e-05 0.000000e+00 1.928340e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1246 + CA_Lyso_153 CH2_Lyso_158 1 0.000000e+00 1.391129e-05 ; 0.393804 -1.391129e-05 0.000000e+00 2.216792e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1203 1247 CB_Lyso_153 CA_Lyso_154 1 0.000000e+00 2.763423e-05 ; 0.416985 -2.763423e-05 9.999832e-01 9.999989e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1208 CB_Lyso_153 CB_Lyso_154 1 0.000000e+00 1.767174e-05 ; 0.401735 -1.767174e-05 7.854079e-01 4.673069e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1209 CB_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.144615e-04 ; 0.469413 -1.144615e-04 1.186462e-02 1.552821e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1210 - CB_Lyso_153 C_Lyso_154 1 0.000000e+00 5.596571e-06 ; 0.365029 -5.596571e-06 4.224875e-04 5.253810e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1216 - CB_Lyso_153 CA_Lyso_156 1 0.000000e+00 2.866760e-05 ; 0.418263 -2.866760e-05 1.195000e-06 2.068673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1226 + CB_Lyso_153 CD_Lyso_154 1 0.000000e+00 7.903742e-06 ; 0.375681 -7.903742e-06 0.000000e+00 2.846931e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1211 + CB_Lyso_153 NE_Lyso_154 1 0.000000e+00 3.165554e-06 ; 0.348100 -3.165554e-06 0.000000e+00 3.948442e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1212 + CB_Lyso_153 CZ_Lyso_154 1 0.000000e+00 5.331688e-06 ; 0.363557 -5.331688e-06 0.000000e+00 3.331987e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1213 + CB_Lyso_153 NH1_Lyso_154 1 0.000000e+00 2.779903e-06 ; 0.344352 -2.779903e-06 0.000000e+00 1.573740e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1214 + CB_Lyso_153 NH2_Lyso_154 1 0.000000e+00 2.779903e-06 ; 0.344352 -2.779903e-06 0.000000e+00 1.573740e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1215 + CB_Lyso_153 C_Lyso_154 1 0.000000e+00 4.710327e-06 ; 0.359822 -4.710327e-06 4.224875e-04 5.253810e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1216 + CB_Lyso_153 O_Lyso_154 1 0.000000e+00 1.424310e-06 ; 0.325687 -1.424310e-06 0.000000e+00 2.123952e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1217 + CB_Lyso_153 N_Lyso_155 1 0.000000e+00 2.404012e-06 ; 0.340208 -2.404012e-06 0.000000e+00 1.262139e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1218 + CB_Lyso_153 CA_Lyso_155 1 0.000000e+00 1.995665e-05 ; 0.405827 -1.995665e-05 0.000000e+00 1.450766e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1219 + CB_Lyso_153 CB_Lyso_155 1 0.000000e+00 2.195321e-05 ; 0.409064 -2.195321e-05 0.000000e+00 1.131519e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1220 + CB_Lyso_153 OG1_Lyso_155 1 0.000000e+00 3.851412e-06 ; 0.353836 -3.851412e-06 0.000000e+00 5.565255e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1204 1221 + CB_Lyso_153 CG2_Lyso_155 1 0.000000e+00 1.221516e-05 ; 0.389561 -1.221516e-05 0.000000e+00 7.091143e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1204 1222 + CB_Lyso_153 C_Lyso_155 1 0.000000e+00 2.649986e-06 ; 0.342981 -2.649986e-06 0.000000e+00 2.499441e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1223 + CB_Lyso_153 O_Lyso_155 1 0.000000e+00 2.335054e-06 ; 0.339384 -2.335054e-06 0.000000e+00 3.507288e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1224 + CB_Lyso_153 N_Lyso_156 1 0.000000e+00 2.142979e-06 ; 0.336965 -2.142979e-06 0.000000e+00 1.572500e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1225 + CB_Lyso_153 CA_Lyso_156 1 0.000000e+00 1.617519e-05 ; 0.398784 -1.617519e-05 1.195000e-06 2.068673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1226 + CB_Lyso_153 C_Lyso_156 1 0.000000e+00 3.034006e-06 ; 0.346871 -3.034006e-06 0.000000e+00 6.149195e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1227 + CB_Lyso_153 O_Lyso_156 1 0.000000e+00 1.771955e-06 ; 0.331669 -1.771955e-06 0.000000e+00 4.622435e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1204 1228 + CB_Lyso_153 N_Lyso_157 1 0.000000e+00 2.784151e-06 ; 0.344396 -2.784151e-06 0.000000e+00 1.589767e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1204 1229 + CB_Lyso_153 CA_Lyso_157 1 0.000000e+00 2.725721e-05 ; 0.416508 -2.725721e-05 0.000000e+00 3.800852e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1230 + CB_Lyso_153 CB_Lyso_157 1 0.000000e+00 1.161307e-05 ; 0.387923 -1.161307e-05 0.000000e+00 6.971887e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1204 1231 + CB_Lyso_153 OG1_Lyso_157 1 0.000000e+00 2.342144e-06 ; 0.339470 -2.342144e-06 0.000000e+00 3.322495e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1204 1232 + CB_Lyso_153 CG2_Lyso_157 1 0.000000e+00 9.967696e-06 ; 0.383015 -9.967696e-06 0.000000e+00 6.920175e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1204 1233 + CB_Lyso_153 CB_Lyso_158 1 0.000000e+00 1.155044e-05 ; 0.387748 -1.155044e-05 0.000000e+00 1.466167e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1204 1238 + CB_Lyso_153 CD1_Lyso_158 1 0.000000e+00 5.017157e-06 ; 0.361719 -5.017157e-06 0.000000e+00 2.155785e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1240 + CB_Lyso_153 NE1_Lyso_158 1 0.000000e+00 4.015938e-06 ; 0.355071 -4.015938e-06 0.000000e+00 3.078915e-03 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1204 1242 + CB_Lyso_153 CE2_Lyso_158 1 0.000000e+00 5.075133e-06 ; 0.362066 -5.075133e-06 0.000000e+00 2.335935e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1243 + CB_Lyso_153 CE3_Lyso_158 1 0.000000e+00 4.900142e-06 ; 0.361008 -4.900142e-06 0.000000e+00 1.833392e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1244 + CB_Lyso_153 CZ2_Lyso_158 1 0.000000e+00 5.394880e-06 ; 0.363914 -5.394880e-06 0.000000e+00 3.636595e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1245 + CB_Lyso_153 CZ3_Lyso_158 1 0.000000e+00 5.225624e-06 ; 0.362948 -5.225624e-06 0.000000e+00 2.876982e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1246 + CB_Lyso_153 CH2_Lyso_158 1 0.000000e+00 5.279984e-06 ; 0.363262 -5.279984e-06 0.000000e+00 3.101835e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1204 1247 C_Lyso_153 CG_Lyso_154 1 0.000000e+00 1.260681e-04 ; 0.473206 -1.260681e-04 9.998634e-01 9.995141e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1210 C_Lyso_153 CD_Lyso_154 1 0.000000e+00 7.362494e-06 ; 0.373467 -7.362494e-06 3.284410e-03 4.380692e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1211 + C_Lyso_153 NE_Lyso_154 1 0.000000e+00 8.219089e-07 ; 0.311101 -8.219089e-07 0.000000e+00 2.251447e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1212 + C_Lyso_153 CZ_Lyso_154 1 0.000000e+00 7.922722e-07 ; 0.310151 -7.922722e-07 0.000000e+00 6.176437e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1205 1213 + C_Lyso_153 NH1_Lyso_154 1 0.000000e+00 9.605027e-07 ; 0.315168 -9.605027e-07 0.000000e+00 9.041292e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1214 + C_Lyso_153 NH2_Lyso_154 1 0.000000e+00 9.605027e-07 ; 0.315168 -9.605027e-07 0.000000e+00 9.041292e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1215 C_Lyso_153 O_Lyso_154 1 0.000000e+00 4.121881e-06 ; 0.355843 -4.121881e-06 9.999829e-01 8.854532e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1205 1217 C_Lyso_153 N_Lyso_155 1 0.000000e+00 1.610721e-06 ; 0.329042 -1.610721e-06 1.000000e+00 9.480467e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1218 C_Lyso_153 CA_Lyso_155 1 0.000000e+00 9.076175e-06 ; 0.380036 -9.076175e-06 1.000000e+00 7.597150e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1219 C_Lyso_153 CB_Lyso_155 1 0.000000e+00 5.687704e-05 ; 0.442838 -5.687704e-05 1.687133e-01 2.751048e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1220 + C_Lyso_153 OG1_Lyso_155 1 0.000000e+00 8.384847e-07 ; 0.311619 -8.384847e-07 0.000000e+00 4.962717e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1205 1221 + C_Lyso_153 CG2_Lyso_155 1 0.000000e+00 4.187572e-06 ; 0.356312 -4.187572e-06 0.000000e+00 1.351394e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1205 1222 C_Lyso_153 C_Lyso_155 1 2.467314e-03 1.443306e-05 ; 0.424478 1.054460e-01 2.931119e-01 3.853221e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1205 1223 + C_Lyso_153 O_Lyso_155 1 0.000000e+00 5.378777e-07 ; 0.300301 -5.378777e-07 0.000000e+00 3.044892e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1205 1224 C_Lyso_153 N_Lyso_156 1 2.035623e-03 5.380230e-06 ; 0.371835 1.925456e-01 8.285520e-01 2.038081e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1205 1225 C_Lyso_153 CA_Lyso_156 1 4.924225e-03 3.587638e-05 ; 0.440296 1.689690e-01 3.779201e-01 1.463291e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1205 1226 + C_Lyso_153 CB_Lyso_157 1 0.000000e+00 1.436776e-05 ; 0.394865 -1.436776e-05 0.000000e+00 2.786747e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1205 1231 + C_Lyso_153 OG1_Lyso_157 1 0.000000e+00 1.166401e-06 ; 0.320310 -1.166401e-06 0.000000e+00 1.657447e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1205 1232 + C_Lyso_153 CG2_Lyso_157 1 0.000000e+00 5.264144e-06 ; 0.363171 -5.264144e-06 0.000000e+00 3.034557e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1205 1233 O_Lyso_153 O_Lyso_153 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1206 O_Lyso_153 CB_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 9.999732e-01 9.999351e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1209 O_Lyso_153 CG_Lyso_154 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 2.207241e-02 6.491803e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1210 + O_Lyso_153 CD_Lyso_154 1 0.000000e+00 3.317297e-06 ; 0.349461 -3.317297e-06 0.000000e+00 1.644388e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1211 + O_Lyso_153 NE_Lyso_154 1 0.000000e+00 4.124260e-07 ; 0.293728 -4.124260e-07 0.000000e+00 1.910048e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1212 + O_Lyso_153 CZ_Lyso_154 1 0.000000e+00 5.517253e-07 ; 0.300938 -5.517253e-07 0.000000e+00 8.555730e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1213 + O_Lyso_153 NH1_Lyso_154 1 0.000000e+00 5.233294e-07 ; 0.299616 -5.233294e-07 0.000000e+00 2.603265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1214 + O_Lyso_153 NH2_Lyso_154 1 0.000000e+00 5.233294e-07 ; 0.299616 -5.233294e-07 0.000000e+00 2.603265e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1215 O_Lyso_153 C_Lyso_154 1 0.000000e+00 5.978384e-07 ; 0.302958 -5.978384e-07 1.000000e+00 9.817093e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1216 O_Lyso_153 O_Lyso_154 1 0.000000e+00 2.499638e-06 ; 0.341316 -2.499638e-06 1.000000e+00 8.641316e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1217 O_Lyso_153 N_Lyso_155 1 0.000000e+00 2.883878e-06 ; 0.345407 -2.883878e-06 9.709310e-01 6.013807e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1218 O_Lyso_153 CA_Lyso_155 1 0.000000e+00 9.420687e-06 ; 0.381218 -9.420687e-06 8.182331e-01 4.506770e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1219 - O_Lyso_153 CB_Lyso_155 1 0.000000e+00 4.966658e-06 ; 0.361414 -4.966658e-06 5.560800e-04 2.331395e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1220 + O_Lyso_153 CB_Lyso_155 1 0.000000e+00 4.362219e-06 ; 0.357527 -4.362219e-06 5.560800e-04 2.331395e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1220 + O_Lyso_153 OG1_Lyso_155 1 0.000000e+00 7.633549e-07 ; 0.309191 -7.633549e-07 0.000000e+00 6.751631e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1206 1221 + O_Lyso_153 CG2_Lyso_155 1 0.000000e+00 3.362342e-06 ; 0.349854 -3.362342e-06 0.000000e+00 1.593866e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1206 1222 O_Lyso_153 C_Lyso_155 1 1.010324e-03 2.530632e-06 ; 0.368520 1.008399e-01 1.424430e-01 2.046089e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1223 O_Lyso_153 O_Lyso_155 1 0.000000e+00 6.000002e-05 ; 0.444815 -6.000002e-05 2.361465e-02 6.526841e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1224 O_Lyso_153 N_Lyso_156 1 5.294126e-04 3.993870e-07 ; 0.301717 1.754425e-01 4.300993e-01 1.470283e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1206 1225 O_Lyso_153 CA_Lyso_156 1 1.409485e-03 3.354711e-06 ; 0.365398 1.480492e-01 2.252042e-01 1.304168e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1206 1226 - O_Lyso_153 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1228 + O_Lyso_153 C_Lyso_156 1 0.000000e+00 8.532306e-07 ; 0.312073 -8.532306e-07 0.000000e+00 1.774002e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1206 1227 + O_Lyso_153 O_Lyso_156 1 0.000000e+00 4.201061e-06 ; 0.356407 -4.201061e-06 0.000000e+00 6.812677e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1206 1228 + O_Lyso_153 CB_Lyso_157 1 0.000000e+00 4.770809e-06 ; 0.360205 -4.770809e-06 0.000000e+00 3.810035e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1206 1231 + O_Lyso_153 OG1_Lyso_157 1 0.000000e+00 3.928681e-07 ; 0.292541 -3.928681e-07 0.000000e+00 2.448977e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1206 1232 + O_Lyso_153 CG2_Lyso_157 1 0.000000e+00 1.709709e-06 ; 0.330682 -1.709709e-06 0.000000e+00 3.525945e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1206 1233 O_Lyso_153 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1235 O_Lyso_153 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1206 1249 O_Lyso_153 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1254 @@ -58218,13 +67173,21 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- O_Lyso_153 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1283 O_Lyso_153 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1206 1284 N_Lyso_154 CD_Lyso_154 1 0.000000e+00 7.352163e-05 ; 0.452412 -7.352163e-05 8.671002e-01 9.459099e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1211 + N_Lyso_154 NE_Lyso_154 1 0.000000e+00 8.523327e-07 ; 0.312045 -8.523327e-07 0.000000e+00 6.711585e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1212 + N_Lyso_154 CZ_Lyso_154 1 0.000000e+00 5.080739e-07 ; 0.298878 -5.080739e-07 0.000000e+00 6.286230e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1207 1213 + N_Lyso_154 NH1_Lyso_154 1 0.000000e+00 3.235536e-07 ; 0.287847 -3.235536e-07 0.000000e+00 7.289180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1214 + N_Lyso_154 NH2_Lyso_154 1 0.000000e+00 3.235536e-07 ; 0.287847 -3.235536e-07 0.000000e+00 7.289180e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1215 N_Lyso_154 CA_Lyso_155 1 0.000000e+00 6.017424e-06 ; 0.367241 -6.017424e-06 9.999879e-01 9.999604e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1219 N_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.568083e-05 ; 0.397754 -1.568083e-05 8.349166e-01 3.441497e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1220 - N_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.325744e-07 ; 0.311436 -8.325744e-07 1.955500e-05 4.126892e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1221 + N_Lyso_154 OG1_Lyso_155 1 0.000000e+00 3.969986e-07 ; 0.292796 -3.969986e-07 1.955500e-05 4.126892e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1221 N_Lyso_154 CG2_Lyso_155 1 0.000000e+00 1.634069e-06 ; 0.329437 -1.634069e-06 4.352740e-03 1.056391e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1207 1222 N_Lyso_154 C_Lyso_155 1 0.000000e+00 3.294149e-06 ; 0.349257 -3.294149e-06 4.329671e-02 5.372107e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1207 1223 + N_Lyso_154 O_Lyso_155 1 0.000000e+00 2.417335e-07 ; 0.280939 -2.417335e-07 0.000000e+00 2.279922e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1207 1224 N_Lyso_154 N_Lyso_156 1 1.490629e-03 5.129950e-06 ; 0.388559 1.082845e-01 1.816741e-01 2.261323e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1207 1225 - N_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.357494e-06 ; 0.357495 -4.357494e-06 1.426252e-03 4.796045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1226 + N_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.351758e-06 ; 0.357456 -4.351758e-06 1.426252e-03 4.796045e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1207 1226 + N_Lyso_154 CB_Lyso_157 1 0.000000e+00 8.320694e-06 ; 0.377294 -8.320694e-06 0.000000e+00 2.743722e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1207 1231 + N_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.911533e-07 ; 0.306642 -6.911533e-07 0.000000e+00 1.906887e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1207 1232 + N_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.088029e-06 ; 0.347382 -3.088029e-06 0.000000e+00 3.281847e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1207 1233 CA_Lyso_154 NE_Lyso_154 1 0.000000e+00 3.531928e-05 ; 0.425599 -3.531928e-05 9.999266e-01 9.995202e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1212 CA_Lyso_154 CZ_Lyso_154 1 0.000000e+00 2.142796e-05 ; 0.408240 -2.142796e-05 3.768663e-01 5.322104e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1213 CA_Lyso_154 NH1_Lyso_154 1 0.000000e+00 1.894797e-06 ; 0.333526 -1.894797e-06 5.530900e-03 1.801876e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1214 @@ -58233,9 +67196,25 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CA_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.463674e-05 ; 0.395476 -1.463674e-05 7.036954e-01 7.691206e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1208 1221 CA_Lyso_154 CG2_Lyso_155 1 0.000000e+00 2.044146e-05 ; 0.406639 -2.044146e-05 9.963562e-01 7.440504e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1208 1222 CA_Lyso_154 C_Lyso_155 1 0.000000e+00 1.901343e-05 ; 0.404193 -1.901343e-05 1.000000e+00 9.999995e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1223 - CA_Lyso_154 O_Lyso_155 1 0.000000e+00 5.135632e-06 ; 0.362423 -5.135632e-06 7.348600e-04 6.500231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1224 + CA_Lyso_154 O_Lyso_155 1 0.000000e+00 4.708168e-06 ; 0.359808 -4.708168e-06 7.348600e-04 6.500231e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1224 CA_Lyso_154 N_Lyso_156 1 0.000000e+00 1.466389e-05 ; 0.395537 -1.466389e-05 9.997893e-01 5.757595e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1225 CA_Lyso_154 CA_Lyso_156 1 0.000000e+00 6.264500e-05 ; 0.446417 -6.264500e-05 4.850095e-01 3.460772e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1208 1226 + CA_Lyso_154 C_Lyso_156 1 0.000000e+00 5.407283e-06 ; 0.363983 -5.407283e-06 0.000000e+00 1.451527e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1227 + CA_Lyso_154 O_Lyso_156 1 0.000000e+00 2.447815e-06 ; 0.340720 -2.447815e-06 0.000000e+00 2.333562e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1228 + CA_Lyso_154 N_Lyso_157 1 0.000000e+00 2.546205e-06 ; 0.341841 -2.546205e-06 0.000000e+00 8.264895e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1208 1229 + CA_Lyso_154 CA_Lyso_157 1 0.000000e+00 3.387336e-05 ; 0.424119 -3.387336e-05 0.000000e+00 2.602322e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1208 1230 + CA_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.994745e-05 ; 0.438069 -4.994745e-05 0.000000e+00 6.065265e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1208 1231 + CA_Lyso_154 OG1_Lyso_157 1 0.000000e+00 5.196819e-06 ; 0.362781 -5.196819e-06 0.000000e+00 2.893829e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1208 1232 + CA_Lyso_154 CG2_Lyso_157 1 0.000000e+00 2.008079e-05 ; 0.406036 -2.008079e-05 0.000000e+00 4.328774e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1208 1233 + CA_Lyso_154 O_Lyso_157 1 0.000000e+00 4.226241e-06 ; 0.356585 -4.226241e-06 0.000000e+00 1.615827e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1208 1235 + CA_Lyso_154 CB_Lyso_158 1 0.000000e+00 3.448205e-05 ; 0.424749 -3.448205e-05 0.000000e+00 2.494320e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1208 1238 + CA_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.491099e-05 ; 0.396088 -1.491099e-05 0.000000e+00 3.658972e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1240 + CA_Lyso_154 NE1_Lyso_158 1 0.000000e+00 5.791067e-06 ; 0.366069 -5.791067e-06 0.000000e+00 6.116140e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1208 1242 + CA_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.440750e-05 ; 0.394956 -1.440750e-05 0.000000e+00 2.842817e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1243 + CA_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.378570e-05 ; 0.393507 -1.378570e-05 0.000000e+00 2.081542e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1244 + CA_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.520345e-05 ; 0.396730 -1.520345e-05 0.000000e+00 4.236677e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1245 + CA_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.468100e-05 ; 0.395576 -1.468100e-05 0.000000e+00 3.260545e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1246 + CA_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.463382e-05 ; 0.395470 -1.463382e-05 0.000000e+00 3.184330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1208 1247 CB_Lyso_154 CZ_Lyso_154 1 0.000000e+00 5.011549e-06 ; 0.361685 -5.011549e-06 9.998567e-01 9.994528e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1213 CB_Lyso_154 NH1_Lyso_154 1 0.000000e+00 2.053738e-06 ; 0.335773 -2.053738e-06 4.730710e-01 6.640442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1214 CB_Lyso_154 NH2_Lyso_154 1 0.000000e+00 2.053738e-06 ; 0.335773 -2.053738e-06 4.730710e-01 6.640442e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1215 @@ -58244,6 +67223,27 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CB_Lyso_154 OG1_Lyso_155 1 0.000000e+00 2.017685e-06 ; 0.335278 -2.017685e-06 2.047067e-02 5.573408e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1209 1221 CB_Lyso_154 CG2_Lyso_155 1 2.004559e-03 9.814110e-06 ; 0.412071 1.023592e-01 9.896393e-01 1.380587e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1209 1222 CB_Lyso_154 C_Lyso_155 1 0.000000e+00 1.266792e-04 ; 0.473397 -1.266792e-04 6.609707e-03 6.474542e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1223 + CB_Lyso_154 O_Lyso_155 1 0.000000e+00 1.974402e-06 ; 0.334672 -1.974402e-06 0.000000e+00 2.632949e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1224 + CB_Lyso_154 N_Lyso_156 1 0.000000e+00 3.902269e-06 ; 0.354223 -3.902269e-06 0.000000e+00 2.067248e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1225 + CB_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.341651e-05 ; 0.392618 -1.341651e-05 0.000000e+00 1.621848e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1209 1226 + CB_Lyso_154 C_Lyso_156 1 0.000000e+00 2.970148e-06 ; 0.346257 -2.970148e-06 0.000000e+00 1.618607e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1227 + CB_Lyso_154 O_Lyso_156 1 0.000000e+00 2.631219e-06 ; 0.342778 -2.631219e-06 0.000000e+00 2.112721e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1228 + CB_Lyso_154 N_Lyso_157 1 0.000000e+00 4.408134e-06 ; 0.357839 -4.408134e-06 0.000000e+00 5.302222e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1209 1229 + CB_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.517896e-05 ; 0.396677 -1.517896e-05 0.000000e+00 1.815546e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1230 + CB_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.768162e-05 ; 0.417045 -2.768162e-05 0.000000e+00 3.979963e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1231 + CB_Lyso_154 OG1_Lyso_157 1 0.000000e+00 4.480422e-06 ; 0.358325 -4.480422e-06 0.000000e+00 2.110204e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1209 1232 + CB_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.457377e-05 ; 0.395334 -1.457377e-05 0.000000e+00 3.135270e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1209 1233 + CB_Lyso_154 O_Lyso_157 1 0.000000e+00 2.099665e-06 ; 0.336392 -2.099665e-06 0.000000e+00 1.892570e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1209 1235 + CB_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.472657e-05 ; 0.425000 -3.472657e-05 0.000000e+00 2.622952e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1209 1237 + CB_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.766592e-05 ; 0.401724 -1.766592e-05 0.000000e+00 3.702455e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1209 1238 + CB_Lyso_154 CD1_Lyso_158 1 0.000000e+00 4.429765e-06 ; 0.357985 -4.429765e-06 0.000000e+00 6.073672e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1240 + CB_Lyso_154 NE1_Lyso_158 1 0.000000e+00 9.006009e-06 ; 0.379791 -9.006009e-06 0.000000e+00 7.136230e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1209 1242 + CB_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.316502e-06 ; 0.373272 -7.316502e-06 0.000000e+00 3.975490e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1243 + CB_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.016353e-06 ; 0.371971 -7.016353e-06 0.000000e+00 2.915720e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1244 + CB_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 7.461052e-06 ; 0.373881 -7.461052e-06 0.000000e+00 4.615667e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1245 + CB_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.198347e-06 ; 0.372766 -7.198347e-06 0.000000e+00 3.518740e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1246 + CB_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.162337e-06 ; 0.372610 -7.162337e-06 0.000000e+00 3.390260e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1247 + CB_Lyso_154 CG_Lyso_159 1 0.000000e+00 6.429820e-06 ; 0.369275 -6.429820e-06 0.000000e+00 1.590857e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1209 1253 CG_Lyso_154 NH1_Lyso_154 1 0.000000e+00 3.345412e-06 ; 0.349707 -3.345412e-06 9.999578e-01 9.971186e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1214 CG_Lyso_154 NH2_Lyso_154 1 0.000000e+00 3.345412e-06 ; 0.349707 -3.345412e-06 9.999578e-01 9.971186e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1215 CG_Lyso_154 O_Lyso_154 1 0.000000e+00 2.732299e-06 ; 0.343857 -2.732299e-06 9.998239e-01 9.668159e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1217 @@ -58252,6 +67252,29 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CG_Lyso_154 CB_Lyso_155 1 0.000000e+00 3.947404e-05 ; 0.429562 -3.947404e-05 9.227719e-01 2.777572e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1220 CG_Lyso_154 OG1_Lyso_155 1 0.000000e+00 3.479105e-06 ; 0.350851 -3.479105e-06 7.999235e-03 4.597007e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1210 1221 CG_Lyso_154 CG2_Lyso_155 1 2.908975e-03 1.518603e-05 ; 0.416502 1.393079e-01 8.731397e-01 5.982621e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1222 + CG_Lyso_154 C_Lyso_155 1 0.000000e+00 6.519962e-06 ; 0.369704 -6.519962e-06 0.000000e+00 2.766900e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1223 + CG_Lyso_154 O_Lyso_155 1 0.000000e+00 3.588656e-06 ; 0.351758 -3.588656e-06 0.000000e+00 1.778680e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1224 + CG_Lyso_154 N_Lyso_156 1 0.000000e+00 5.920234e-06 ; 0.366743 -5.920234e-06 0.000000e+00 1.053623e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1225 + CG_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.778879e-05 ; 0.401956 -1.778879e-05 0.000000e+00 1.124768e-01 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1210 1226 + CG_Lyso_154 C_Lyso_156 1 0.000000e+00 3.585096e-06 ; 0.351729 -3.585096e-06 0.000000e+00 2.070243e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1227 + CG_Lyso_154 O_Lyso_156 1 0.000000e+00 3.875048e-06 ; 0.354016 -3.875048e-06 0.000000e+00 1.610363e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1228 + CG_Lyso_154 N_Lyso_157 1 0.000000e+00 4.297685e-06 ; 0.357083 -4.297685e-06 0.000000e+00 4.356002e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1210 1229 + CG_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.421701e-05 ; 0.394518 -1.421701e-05 0.000000e+00 1.198990e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1230 + CG_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.196603e-05 ; 0.409084 -2.196603e-05 0.000000e+00 2.313651e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1231 + CG_Lyso_154 OG1_Lyso_157 1 0.000000e+00 3.159194e-06 ; 0.348042 -3.159194e-06 0.000000e+00 1.166478e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1210 1232 + CG_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.417634e-05 ; 0.394424 -1.417634e-05 0.000000e+00 1.945278e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1233 + CG_Lyso_154 O_Lyso_157 1 0.000000e+00 2.121351e-06 ; 0.336680 -2.121351e-06 0.000000e+00 2.030592e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1210 1235 + CG_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.492620e-05 ; 0.425203 -3.492620e-05 0.000000e+00 2.732880e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1210 1237 + CG_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.736228e-05 ; 0.401144 -1.736228e-05 0.000000e+00 3.255427e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1210 1238 + CG_Lyso_154 CD1_Lyso_158 1 0.000000e+00 7.453152e-06 ; 0.373848 -7.453152e-06 0.000000e+00 4.578155e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1240 + CG_Lyso_154 NE1_Lyso_158 1 0.000000e+00 3.966583e-06 ; 0.354706 -3.966583e-06 0.000000e+00 6.196295e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1210 1242 + CG_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.046342e-06 ; 0.372103 -7.046342e-06 0.000000e+00 3.007452e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1243 + CG_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.145461e-06 ; 0.372537 -7.145461e-06 0.000000e+00 3.331675e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1244 + CG_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 7.467898e-06 ; 0.373910 -7.467898e-06 0.000000e+00 4.648422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1245 + CG_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.392831e-06 ; 0.373595 -7.392831e-06 0.000000e+00 4.301610e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1246 + CG_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.288038e-06 ; 0.373151 -7.288038e-06 0.000000e+00 3.860307e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1247 + CG_Lyso_154 CG_Lyso_159 1 0.000000e+00 6.479904e-06 ; 0.369514 -6.479904e-06 0.000000e+00 1.675322e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1210 1253 + CG_Lyso_154 CB_Lyso_160 1 0.000000e+00 1.168023e-05 ; 0.388109 -1.168023e-05 0.000000e+00 1.578325e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1210 1260 CD_Lyso_154 C_Lyso_154 1 0.000000e+00 3.026477e-06 ; 0.346799 -3.026477e-06 9.999801e-01 9.943564e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1216 CD_Lyso_154 O_Lyso_154 1 0.000000e+00 2.192558e-06 ; 0.337608 -2.192558e-06 3.910394e-01 2.812951e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1217 CD_Lyso_154 N_Lyso_155 1 0.000000e+00 7.848378e-06 ; 0.375461 -7.848378e-06 4.089216e-01 3.183212e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1218 @@ -58259,42 +67282,165 @@ CG2_Lyso_152 OH_Lyso_161 1 0.000000e+00 3.397436e-06 ; 0.350157 -3.397436e- CD_Lyso_154 CB_Lyso_155 1 0.000000e+00 2.861474e-05 ; 0.418199 -2.861474e-05 1.404612e-01 5.844222e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1220 CD_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.155499e-06 ; 0.320060 -1.155499e-06 3.348810e-03 1.399879e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1211 1221 CD_Lyso_154 CG2_Lyso_155 1 3.240441e-03 1.659208e-05 ; 0.415161 1.582149e-01 4.659140e-01 2.218749e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1222 - CD_Lyso_154 C_Lyso_155 1 0.000000e+00 7.011830e-06 ; 0.371951 -7.011830e-06 6.407000e-05 4.426969e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1223 + CD_Lyso_154 C_Lyso_155 1 0.000000e+00 3.998018e-06 ; 0.354939 -3.998018e-06 6.407000e-05 4.426969e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1223 + CD_Lyso_154 O_Lyso_155 1 0.000000e+00 2.112429e-06 ; 0.336562 -2.112429e-06 0.000000e+00 6.158475e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1224 + CD_Lyso_154 N_Lyso_156 1 0.000000e+00 2.500885e-06 ; 0.341330 -2.500885e-06 0.000000e+00 3.756694e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1225 + CD_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.223412e-05 ; 0.389611 -1.223412e-05 0.000000e+00 6.123316e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1226 + CD_Lyso_154 C_Lyso_156 1 0.000000e+00 2.598514e-06 ; 0.342421 -2.598514e-06 0.000000e+00 9.922542e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1227 + CD_Lyso_154 O_Lyso_156 1 0.000000e+00 2.372972e-06 ; 0.339840 -2.372972e-06 0.000000e+00 9.660390e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1228 + CD_Lyso_154 N_Lyso_157 1 0.000000e+00 3.762504e-06 ; 0.353148 -3.762504e-06 0.000000e+00 1.680460e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1211 1229 + CD_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.401613e-05 ; 0.394051 -1.401613e-05 0.000000e+00 9.646660e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1230 + CD_Lyso_154 CB_Lyso_157 1 0.000000e+00 2.064725e-05 ; 0.406979 -2.064725e-05 0.000000e+00 1.798153e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1231 + CD_Lyso_154 OG1_Lyso_157 1 0.000000e+00 2.995968e-06 ; 0.346507 -2.995968e-06 0.000000e+00 8.827252e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1211 1232 + CD_Lyso_154 CG2_Lyso_157 1 0.000000e+00 1.162816e-05 ; 0.387965 -1.162816e-05 0.000000e+00 1.619562e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1233 + CD_Lyso_154 O_Lyso_157 1 0.000000e+00 2.158494e-06 ; 0.337168 -2.158494e-06 0.000000e+00 2.290770e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1211 1235 + CD_Lyso_154 CA_Lyso_158 1 0.000000e+00 3.746071e-05 ; 0.427692 -3.746071e-05 0.000000e+00 4.602407e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1237 + CD_Lyso_154 CB_Lyso_158 1 0.000000e+00 1.837825e-05 ; 0.403050 -1.837825e-05 0.000000e+00 5.007102e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1238 + CD_Lyso_154 CG_Lyso_158 1 0.000000e+00 6.633628e-06 ; 0.370237 -6.633628e-06 0.000000e+00 1.963622e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1239 + CD_Lyso_154 CD1_Lyso_158 1 0.000000e+00 7.533739e-06 ; 0.374183 -7.533739e-06 0.000000e+00 5.777052e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1240 + CD_Lyso_154 CD2_Lyso_158 1 0.000000e+00 6.703343e-06 ; 0.370559 -6.703343e-06 0.000000e+00 2.110240e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1241 + CD_Lyso_154 NE1_Lyso_158 1 0.000000e+00 4.549663e-06 ; 0.358783 -4.549663e-06 0.000000e+00 6.983800e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1211 1242 + CD_Lyso_154 CE2_Lyso_158 1 0.000000e+00 7.417085e-06 ; 0.373697 -7.417085e-06 0.000000e+00 4.410740e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1243 + CD_Lyso_154 CE3_Lyso_158 1 0.000000e+00 7.466748e-06 ; 0.373905 -7.466748e-06 0.000000e+00 4.642905e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1244 + CD_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 5.732840e-06 ; 0.365761 -5.732840e-06 0.000000e+00 5.743097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1245 + CD_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 7.313409e-06 ; 0.373259 -7.313409e-06 0.000000e+00 5.694250e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1246 + CD_Lyso_154 CH2_Lyso_158 1 0.000000e+00 7.453361e-06 ; 0.373849 -7.453361e-06 0.000000e+00 4.579145e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1247 + CD_Lyso_154 CA_Lyso_159 1 0.000000e+00 3.396388e-05 ; 0.424214 -3.396388e-05 0.000000e+00 2.242190e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1251 + CD_Lyso_154 CB_Lyso_159 1 0.000000e+00 1.648436e-05 ; 0.399413 -1.648436e-05 0.000000e+00 2.244062e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1211 1252 + CD_Lyso_154 CG_Lyso_159 1 0.000000e+00 7.035880e-06 ; 0.372057 -7.035880e-06 0.000000e+00 2.975125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1211 1253 + CD_Lyso_154 OD1_Lyso_159 1 0.000000e+00 1.732832e-06 ; 0.331052 -1.732832e-06 0.000000e+00 2.161845e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1211 1254 + CD_Lyso_154 OD2_Lyso_159 1 0.000000e+00 1.732832e-06 ; 0.331052 -1.732832e-06 0.000000e+00 2.161845e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1211 1255 + CD_Lyso_154 CA_Lyso_160 1 0.000000e+00 3.271917e-05 ; 0.422896 -3.271917e-05 0.000000e+00 1.735817e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1211 1259 + CD_Lyso_154 CB_Lyso_160 1 0.000000e+00 1.231674e-05 ; 0.389829 -1.231674e-05 0.000000e+00 2.265647e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1211 1260 NE_Lyso_154 C_Lyso_154 1 0.000000e+00 2.976829e-07 ; 0.285855 -2.976829e-07 8.329805e-02 8.701175e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1216 NE_Lyso_154 O_Lyso_154 1 0.000000e+00 1.927539e-07 ; 0.275687 -1.927539e-07 1.324759e-02 1.962435e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1217 NE_Lyso_154 N_Lyso_155 1 0.000000e+00 1.831494e-06 ; 0.332583 -1.831494e-06 6.386822e-03 1.517373e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1212 1218 NE_Lyso_154 CA_Lyso_155 1 0.000000e+00 7.779490e-06 ; 0.375185 -7.779490e-06 3.073065e-02 1.410308e-02 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1219 NE_Lyso_154 CB_Lyso_155 1 0.000000e+00 1.377020e-04 ; 0.476700 -1.377020e-04 1.931219e-02 5.462497e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1220 + NE_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.424964e-07 ; 0.308478 -7.424964e-07 0.000000e+00 3.165482e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1212 1221 NE_Lyso_154 CG2_Lyso_155 1 2.171243e-03 6.336892e-06 ; 0.378031 1.859861e-01 1.949117e-01 5.439475e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1212 1222 + NE_Lyso_154 C_Lyso_155 1 0.000000e+00 1.763743e-06 ; 0.331540 -1.763743e-06 0.000000e+00 4.366892e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1223 + NE_Lyso_154 O_Lyso_155 1 0.000000e+00 9.461303e-07 ; 0.314772 -9.461303e-07 0.000000e+00 1.572687e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1224 + NE_Lyso_154 N_Lyso_156 1 0.000000e+00 3.365142e-07 ; 0.288791 -3.365142e-07 0.000000e+00 6.067462e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1212 1225 + NE_Lyso_154 CA_Lyso_156 1 0.000000e+00 3.475358e-06 ; 0.350819 -3.475358e-06 0.000000e+00 2.128003e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1212 1226 + NE_Lyso_154 C_Lyso_156 1 0.000000e+00 1.640550e-06 ; 0.329546 -1.640550e-06 0.000000e+00 2.559032e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1227 + NE_Lyso_154 O_Lyso_156 1 0.000000e+00 5.361224e-07 ; 0.300219 -5.361224e-07 0.000000e+00 3.099250e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1212 1228 + NE_Lyso_154 CA_Lyso_157 1 0.000000e+00 8.060331e-06 ; 0.376296 -8.060331e-06 0.000000e+00 2.191182e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1230 + NE_Lyso_154 CB_Lyso_157 1 0.000000e+00 9.012692e-06 ; 0.379814 -9.012692e-06 0.000000e+00 4.987787e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1212 1231 + NE_Lyso_154 OG1_Lyso_157 1 0.000000e+00 7.200563e-07 ; 0.307690 -7.200563e-07 0.000000e+00 2.536507e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1212 1232 + NE_Lyso_154 CG2_Lyso_157 1 0.000000e+00 2.017438e-06 ; 0.335274 -2.017438e-06 0.000000e+00 6.229537e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1212 1233 + NE_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.511273e-06 ; 0.327299 -1.511273e-06 0.000000e+00 1.460547e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1240 + NE_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.234443e-06 ; 0.321827 -1.234443e-06 0.000000e+00 2.354475e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1212 1242 + NE_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.517463e-06 ; 0.327411 -1.517463e-06 0.000000e+00 1.500297e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1244 + NE_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.565990e-06 ; 0.328271 -1.565990e-06 0.000000e+00 1.851835e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1245 + NE_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.573141e-06 ; 0.328396 -1.573141e-06 0.000000e+00 1.910187e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1246 + NE_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.558725e-06 ; 0.328144 -1.558725e-06 0.000000e+00 1.794385e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1212 1247 CZ_Lyso_154 C_Lyso_154 1 1.976040e-03 1.007127e-05 ; 0.414841 9.692755e-02 4.916988e-02 7.615147e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1216 CZ_Lyso_154 O_Lyso_154 1 0.000000e+00 4.826807e-06 ; 0.360555 -4.826807e-06 1.002359e-02 4.587687e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1217 CZ_Lyso_154 N_Lyso_155 1 0.000000e+00 2.397443e-05 ; 0.412078 -2.397443e-05 1.276701e-02 4.024685e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1213 1218 CZ_Lyso_154 CA_Lyso_155 1 6.270799e-03 6.962798e-05 ; 0.472328 1.411894e-01 1.085903e-01 7.175885e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1219 CZ_Lyso_154 CB_Lyso_155 1 7.126598e-03 7.471087e-05 ; 0.467825 1.699498e-01 1.570922e-01 5.968820e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1220 + CZ_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.305001e-06 ; 0.323321 -1.305001e-06 0.000000e+00 3.666900e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1213 1221 CZ_Lyso_154 CG2_Lyso_155 1 1.382053e-03 2.348654e-06 ; 0.345448 2.033155e-01 2.557028e-01 5.112505e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1222 + CZ_Lyso_154 C_Lyso_155 1 0.000000e+00 2.914872e-06 ; 0.345715 -2.914872e-06 0.000000e+00 3.195112e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1223 + CZ_Lyso_154 O_Lyso_155 1 0.000000e+00 6.394618e-07 ; 0.304662 -6.394618e-07 0.000000e+00 1.082048e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1224 + CZ_Lyso_154 N_Lyso_156 1 0.000000e+00 1.679841e-06 ; 0.330196 -1.679841e-06 0.000000e+00 3.034587e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1213 1225 + CZ_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.412521e-06 ; 0.357869 -4.412521e-06 0.000000e+00 2.063581e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1213 1226 + CZ_Lyso_154 C_Lyso_156 1 0.000000e+00 2.935845e-06 ; 0.345922 -2.935845e-06 0.000000e+00 3.368360e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1227 + CZ_Lyso_154 O_Lyso_156 1 0.000000e+00 9.229873e-07 ; 0.314123 -9.229873e-07 0.000000e+00 3.080617e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1213 1228 + CZ_Lyso_154 CA_Lyso_157 1 0.000000e+00 1.516564e-05 ; 0.396648 -1.516564e-05 0.000000e+00 4.157137e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1230 + CZ_Lyso_154 CB_Lyso_157 1 0.000000e+00 5.193574e-06 ; 0.362762 -5.193574e-06 0.000000e+00 6.220142e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1231 + CZ_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.253261e-06 ; 0.322233 -1.253261e-06 0.000000e+00 2.726230e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1213 1232 + CZ_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.929457e-06 ; 0.354428 -3.929457e-06 0.000000e+00 6.996402e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1233 + CZ_Lyso_154 CA_Lyso_158 1 0.000000e+00 1.401691e-05 ; 0.394053 -1.401691e-05 0.000000e+00 2.337320e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1213 1237 + CZ_Lyso_154 CB_Lyso_158 1 0.000000e+00 6.897894e-06 ; 0.371444 -6.897894e-06 0.000000e+00 2.579917e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1213 1238 + CZ_Lyso_154 CD1_Lyso_158 1 0.000000e+00 2.865164e-06 ; 0.345220 -2.865164e-06 0.000000e+00 2.819245e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1240 + CZ_Lyso_154 NE1_Lyso_158 1 0.000000e+00 2.266611e-06 ; 0.338544 -2.266611e-06 0.000000e+00 3.736290e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1213 1242 + CZ_Lyso_154 CE2_Lyso_158 1 0.000000e+00 2.773787e-06 ; 0.344289 -2.773787e-06 0.000000e+00 2.239847e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1243 + CZ_Lyso_154 CE3_Lyso_158 1 0.000000e+00 2.851882e-06 ; 0.345086 -2.851882e-06 0.000000e+00 2.726525e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1244 + CZ_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 2.932133e-06 ; 0.345885 -2.932133e-06 0.000000e+00 3.337020e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1245 + CZ_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 2.996299e-06 ; 0.346510 -2.996299e-06 0.000000e+00 3.922122e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1246 + CZ_Lyso_154 CH2_Lyso_158 1 0.000000e+00 2.909735e-06 ; 0.345664 -2.909735e-06 0.000000e+00 3.154047e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1247 + CZ_Lyso_154 CG_Lyso_159 1 0.000000e+00 2.665464e-06 ; 0.343148 -2.665464e-06 0.000000e+00 1.705195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1213 1253 + CZ_Lyso_154 CB_Lyso_160 1 0.000000e+00 4.924885e-06 ; 0.361160 -4.924885e-06 0.000000e+00 1.897277e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1213 1260 NH1_Lyso_154 C_Lyso_154 1 6.842498e-04 1.419200e-06 ; 0.357112 8.247567e-02 2.971263e-02 6.077070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1216 NH1_Lyso_154 O_Lyso_154 1 0.000000e+00 1.364785e-07 ; 0.267869 -1.364785e-07 1.125117e-02 3.634670e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1217 -NH1_Lyso_154 N_Lyso_155 1 0.000000e+00 1.026552e-06 ; 0.316919 -1.026552e-06 4.651775e-04 2.474300e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1214 1218 NH1_Lyso_154 CA_Lyso_155 1 3.952191e-03 2.967844e-05 ; 0.442521 1.315754e-01 1.069294e-01 8.502077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1219 NH1_Lyso_154 CB_Lyso_155 1 4.601767e-03 3.455843e-05 ; 0.442525 1.531917e-01 1.314066e-01 6.892845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1220 -NH1_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.874323e-07 ; 0.313096 -8.874323e-07 5.001125e-04 4.594490e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1221 +NH1_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.063286e-07 ; 0.307197 -7.063286e-07 0.000000e+00 2.215050e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1221 NH1_Lyso_154 CG2_Lyso_155 1 8.459290e-04 8.840517e-07 ; 0.318560 2.023626e-01 2.168543e-01 4.416007e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1222 -NH1_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1254 -NH1_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1255 +NH1_Lyso_154 C_Lyso_155 1 0.000000e+00 1.548192e-06 ; 0.327958 -1.548192e-06 0.000000e+00 1.714242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1223 +NH1_Lyso_154 O_Lyso_155 1 0.000000e+00 5.785465e-07 ; 0.302131 -5.785465e-07 0.000000e+00 5.526102e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1224 +NH1_Lyso_154 N_Lyso_156 1 0.000000e+00 8.936111e-07 ; 0.313277 -8.936111e-07 0.000000e+00 1.652305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1214 1225 +NH1_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.233098e-06 ; 0.356633 -4.233098e-06 0.000000e+00 1.589509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1226 +NH1_Lyso_154 C_Lyso_156 1 0.000000e+00 1.670944e-06 ; 0.330050 -1.670944e-06 0.000000e+00 2.919702e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1227 +NH1_Lyso_154 O_Lyso_156 1 0.000000e+00 5.181070e-07 ; 0.299365 -5.181070e-07 0.000000e+00 2.424375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1214 1228 +NH1_Lyso_154 CA_Lyso_157 1 0.000000e+00 4.089342e-06 ; 0.355608 -4.089342e-06 0.000000e+00 6.866487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1230 +NH1_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.795880e-06 ; 0.360362 -4.795880e-06 0.000000e+00 8.181425e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1231 +NH1_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.916588e-07 ; 0.306660 -6.916588e-07 0.000000e+00 1.916427e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1214 1232 +NH1_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.301764e-06 ; 0.349324 -3.301764e-06 0.000000e+00 5.464165e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1233 +NH1_Lyso_154 CA_Lyso_158 1 0.000000e+00 8.307880e-06 ; 0.377246 -8.307880e-06 0.000000e+00 2.713525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1237 +NH1_Lyso_154 CB_Lyso_158 1 0.000000e+00 4.081840e-06 ; 0.355553 -4.081840e-06 0.000000e+00 2.966567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1238 +NH1_Lyso_154 CG_Lyso_158 1 0.000000e+00 1.547294e-06 ; 0.327943 -1.547294e-06 0.000000e+00 1.707575e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1239 +NH1_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.683895e-06 ; 0.330263 -1.683895e-06 0.000000e+00 3.088425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1240 +NH1_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.317252e-06 ; 0.323573 -1.317252e-06 0.000000e+00 3.774045e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1214 1242 +NH1_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.636859e-06 ; 0.329484 -1.636859e-06 0.000000e+00 2.518380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1243 +NH1_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.677398e-06 ; 0.330156 -1.677398e-06 0.000000e+00 3.002600e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1244 +NH1_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.729380e-06 ; 0.330997 -1.729380e-06 0.000000e+00 3.762120e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1245 +NH1_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.748028e-06 ; 0.331293 -1.748028e-06 0.000000e+00 4.079102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1246 +NH1_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.714442e-06 ; 0.330758 -1.714442e-06 0.000000e+00 3.526057e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1247 +NH1_Lyso_154 CA_Lyso_159 1 0.000000e+00 7.631202e-06 ; 0.374584 -7.631202e-06 0.000000e+00 1.512560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1214 1251 +NH1_Lyso_154 CB_Lyso_159 1 0.000000e+00 3.762063e-06 ; 0.353144 -3.762063e-06 0.000000e+00 1.679142e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1214 1252 +NH1_Lyso_154 CG_Lyso_159 1 0.000000e+00 1.614913e-06 ; 0.329114 -1.614913e-06 0.000000e+00 2.289680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1214 1253 +NH1_Lyso_154 OD1_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1254 +NH1_Lyso_154 OD2_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1214 1255 +NH1_Lyso_154 CB_Lyso_160 1 0.000000e+00 2.915247e-06 ; 0.345719 -2.915247e-06 0.000000e+00 2.173377e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1214 1260 NH2_Lyso_154 C_Lyso_154 1 6.842498e-04 1.419200e-06 ; 0.357112 8.247567e-02 2.971263e-02 6.077070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1216 NH2_Lyso_154 O_Lyso_154 1 0.000000e+00 1.364785e-07 ; 0.267869 -1.364785e-07 1.125117e-02 3.634670e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1217 -NH2_Lyso_154 N_Lyso_155 1 0.000000e+00 1.026552e-06 ; 0.316919 -1.026552e-06 4.651775e-04 2.474300e-04 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1215 1218 NH2_Lyso_154 CA_Lyso_155 1 3.952191e-03 2.967844e-05 ; 0.442521 1.315754e-01 1.069294e-01 8.502077e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1219 NH2_Lyso_154 CB_Lyso_155 1 4.601767e-03 3.455843e-05 ; 0.442525 1.531917e-01 1.314066e-01 6.892845e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1220 -NH2_Lyso_154 OG1_Lyso_155 1 0.000000e+00 8.874323e-07 ; 0.313096 -8.874323e-07 5.001125e-04 4.594490e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1221 +NH2_Lyso_154 OG1_Lyso_155 1 0.000000e+00 7.063286e-07 ; 0.307197 -7.063286e-07 0.000000e+00 2.215050e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1221 NH2_Lyso_154 CG2_Lyso_155 1 8.459290e-04 8.840517e-07 ; 0.318560 2.023626e-01 2.168543e-01 4.416007e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1222 -NH2_Lyso_154 OD1_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1254 -NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e-07 7.171725e-04 2.086160e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1255 +NH2_Lyso_154 C_Lyso_155 1 0.000000e+00 1.548192e-06 ; 0.327958 -1.548192e-06 0.000000e+00 1.714242e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1223 +NH2_Lyso_154 O_Lyso_155 1 0.000000e+00 5.785465e-07 ; 0.302131 -5.785465e-07 0.000000e+00 5.526102e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1224 +NH2_Lyso_154 N_Lyso_156 1 0.000000e+00 8.936111e-07 ; 0.313277 -8.936111e-07 0.000000e+00 1.652305e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1215 1225 +NH2_Lyso_154 CA_Lyso_156 1 0.000000e+00 4.233098e-06 ; 0.356633 -4.233098e-06 0.000000e+00 1.589509e-02 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1226 +NH2_Lyso_154 C_Lyso_156 1 0.000000e+00 1.670944e-06 ; 0.330050 -1.670944e-06 0.000000e+00 2.919702e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1227 +NH2_Lyso_154 O_Lyso_156 1 0.000000e+00 5.181070e-07 ; 0.299365 -5.181070e-07 0.000000e+00 2.424375e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1215 1228 +NH2_Lyso_154 CA_Lyso_157 1 0.000000e+00 4.089342e-06 ; 0.355608 -4.089342e-06 0.000000e+00 6.866487e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1230 +NH2_Lyso_154 CB_Lyso_157 1 0.000000e+00 4.795880e-06 ; 0.360362 -4.795880e-06 0.000000e+00 8.181425e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1231 +NH2_Lyso_154 OG1_Lyso_157 1 0.000000e+00 6.916588e-07 ; 0.306660 -6.916588e-07 0.000000e+00 1.916427e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1215 1232 +NH2_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.301764e-06 ; 0.349324 -3.301764e-06 0.000000e+00 5.464165e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1233 +NH2_Lyso_154 CA_Lyso_158 1 0.000000e+00 8.307880e-06 ; 0.377246 -8.307880e-06 0.000000e+00 2.713525e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1237 +NH2_Lyso_154 CB_Lyso_158 1 0.000000e+00 4.081840e-06 ; 0.355553 -4.081840e-06 0.000000e+00 2.966567e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1238 +NH2_Lyso_154 CG_Lyso_158 1 0.000000e+00 1.547294e-06 ; 0.327943 -1.547294e-06 0.000000e+00 1.707575e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1239 +NH2_Lyso_154 CD1_Lyso_158 1 0.000000e+00 1.683895e-06 ; 0.330263 -1.683895e-06 0.000000e+00 3.088425e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1240 +NH2_Lyso_154 NE1_Lyso_158 1 0.000000e+00 1.317252e-06 ; 0.323573 -1.317252e-06 0.000000e+00 3.774045e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1215 1242 +NH2_Lyso_154 CE2_Lyso_158 1 0.000000e+00 1.636859e-06 ; 0.329484 -1.636859e-06 0.000000e+00 2.518380e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1243 +NH2_Lyso_154 CE3_Lyso_158 1 0.000000e+00 1.677398e-06 ; 0.330156 -1.677398e-06 0.000000e+00 3.002600e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1244 +NH2_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 1.729380e-06 ; 0.330997 -1.729380e-06 0.000000e+00 3.762120e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1245 +NH2_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 1.748028e-06 ; 0.331293 -1.748028e-06 0.000000e+00 4.079102e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1246 +NH2_Lyso_154 CH2_Lyso_158 1 0.000000e+00 1.714442e-06 ; 0.330758 -1.714442e-06 0.000000e+00 3.526057e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1247 +NH2_Lyso_154 CA_Lyso_159 1 0.000000e+00 7.631202e-06 ; 0.374584 -7.631202e-06 0.000000e+00 1.512560e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1215 1251 +NH2_Lyso_154 CB_Lyso_159 1 0.000000e+00 3.762063e-06 ; 0.353144 -3.762063e-06 0.000000e+00 1.679142e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1215 1252 +NH2_Lyso_154 CG_Lyso_159 1 0.000000e+00 1.614913e-06 ; 0.329114 -1.614913e-06 0.000000e+00 2.289680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1215 1253 +NH2_Lyso_154 OD1_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1254 +NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 3.988542e-07 ; 0.292910 -3.988542e-07 5.016200e-04 1.715225e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1215 1255 +NH2_Lyso_154 CB_Lyso_160 1 0.000000e+00 2.915247e-06 ; 0.345719 -2.915247e-06 0.000000e+00 2.173377e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1215 1260 C_Lyso_154 OG1_Lyso_155 1 0.000000e+00 6.702018e-06 ; 0.370553 -6.702018e-06 9.965567e-01 8.550028e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1216 1221 C_Lyso_154 CG2_Lyso_155 1 0.000000e+00 4.472716e-06 ; 0.358273 -4.472716e-06 9.999404e-01 9.893115e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1216 1222 C_Lyso_154 O_Lyso_155 1 0.000000e+00 1.303661e-05 ; 0.391679 -1.303661e-05 9.424409e-01 9.127775e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1216 1224 C_Lyso_154 N_Lyso_156 1 0.000000e+00 4.202387e-06 ; 0.356417 -4.202387e-06 9.999700e-01 9.904276e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1216 1225 C_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.237291e-05 ; 0.389977 -1.237291e-05 9.112256e-01 7.419671e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1216 1226 + C_Lyso_154 C_Lyso_156 1 0.000000e+00 1.458918e-06 ; 0.326339 -1.458918e-06 0.000000e+00 3.745519e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1216 1227 + C_Lyso_154 O_Lyso_156 1 0.000000e+00 6.301850e-07 ; 0.304291 -6.301850e-07 0.000000e+00 4.133103e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1216 1228 + C_Lyso_154 N_Lyso_157 1 0.000000e+00 8.266212e-07 ; 0.311250 -8.266212e-07 0.000000e+00 2.825488e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1216 1229 + C_Lyso_154 CA_Lyso_157 1 0.000000e+00 7.324229e-06 ; 0.373305 -7.324229e-06 0.000000e+00 3.461928e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1216 1230 + C_Lyso_154 CB_Lyso_157 1 0.000000e+00 9.793797e-06 ; 0.382454 -9.793797e-06 0.000000e+00 6.576840e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1216 1231 + C_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.072251e-06 ; 0.318071 -1.072251e-06 0.000000e+00 3.294809e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1216 1232 + C_Lyso_154 CG2_Lyso_157 1 0.000000e+00 3.806892e-06 ; 0.353493 -3.806892e-06 0.000000e+00 4.313349e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1216 1233 + C_Lyso_154 NE1_Lyso_158 1 0.000000e+00 2.166401e-06 ; 0.337270 -2.166401e-06 0.000000e+00 2.682400e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1216 1242 + C_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 2.612892e-06 ; 0.342579 -2.612892e-06 0.000000e+00 1.493790e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1216 1245 O_Lyso_154 O_Lyso_154 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1217 O_Lyso_154 CB_Lyso_155 1 0.000000e+00 8.590432e-06 ; 0.378298 -8.590432e-06 1.000000e+00 9.999959e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1220 O_Lyso_154 OG1_Lyso_155 1 0.000000e+00 1.158523e-06 ; 0.320129 -1.158523e-06 2.766762e-03 6.478978e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1217 1221 @@ -58303,18 +67449,38 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- O_Lyso_154 O_Lyso_155 1 0.000000e+00 9.796090e-06 ; 0.382462 -9.796090e-06 9.997488e-01 9.636800e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1224 O_Lyso_154 N_Lyso_156 1 0.000000e+00 6.330509e-06 ; 0.368796 -6.330509e-06 8.904947e-01 8.575988e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1217 1225 O_Lyso_154 CA_Lyso_156 1 0.000000e+00 1.487830e-05 ; 0.396016 -1.487830e-05 1.516329e-01 5.097691e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1217 1226 - O_Lyso_154 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1228 - O_Lyso_154 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1235 - O_Lyso_154 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1249 - O_Lyso_154 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1254 - O_Lyso_154 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1255 + O_Lyso_154 C_Lyso_156 1 0.000000e+00 5.293850e-07 ; 0.299903 -5.293850e-07 0.000000e+00 4.822685e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1227 + O_Lyso_154 O_Lyso_156 1 0.000000e+00 1.009108e-05 ; 0.383408 -1.009108e-05 0.000000e+00 1.330909e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1228 + O_Lyso_154 N_Lyso_157 1 0.000000e+00 5.624152e-07 ; 0.301420 -5.624152e-07 0.000000e+00 5.149188e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1217 1229 + O_Lyso_154 CA_Lyso_157 1 0.000000e+00 3.414756e-06 ; 0.350305 -3.414756e-06 0.000000e+00 6.404216e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1230 + O_Lyso_154 CB_Lyso_157 1 0.000000e+00 7.216850e-06 ; 0.372846 -7.216850e-06 0.000000e+00 9.086742e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1217 1231 + O_Lyso_154 OG1_Lyso_157 1 0.000000e+00 1.863132e-06 ; 0.333058 -1.863132e-06 0.000000e+00 5.424958e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1217 1232 + O_Lyso_154 CG2_Lyso_157 1 0.000000e+00 6.161723e-06 ; 0.367967 -6.161723e-06 0.000000e+00 5.790414e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1217 1233 + O_Lyso_154 C_Lyso_157 1 0.000000e+00 9.009568e-07 ; 0.313491 -9.009568e-07 0.000000e+00 2.587862e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1234 + O_Lyso_154 O_Lyso_157 1 0.000000e+00 7.460013e-06 ; 0.373877 -7.460013e-06 0.000000e+00 1.845005e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1235 + O_Lyso_154 CB_Lyso_158 1 0.000000e+00 2.136557e-06 ; 0.336881 -2.136557e-06 0.000000e+00 2.133325e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1217 1238 + O_Lyso_154 CD1_Lyso_158 1 0.000000e+00 9.439821e-07 ; 0.314712 -9.439821e-07 0.000000e+00 3.637270e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1240 + O_Lyso_154 NE1_Lyso_158 1 0.000000e+00 8.511699e-07 ; 0.312010 -8.511699e-07 0.000000e+00 5.937175e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1217 1242 + O_Lyso_154 CE2_Lyso_158 1 0.000000e+00 9.027620e-07 ; 0.313543 -9.027620e-07 0.000000e+00 2.625087e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1243 + O_Lyso_154 CZ2_Lyso_158 1 0.000000e+00 9.303208e-07 ; 0.314330 -9.303208e-07 0.000000e+00 3.264642e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1245 + O_Lyso_154 CZ3_Lyso_158 1 0.000000e+00 8.548789e-07 ; 0.312123 -8.548789e-07 0.000000e+00 1.797287e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1246 + O_Lyso_154 CH2_Lyso_158 1 0.000000e+00 8.627726e-07 ; 0.312362 -8.627726e-07 0.000000e+00 1.913112e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1217 1247 + O_Lyso_154 O_Lyso_158 1 0.000000e+00 3.103351e-06 ; 0.347525 -3.103351e-06 0.000000e+00 1.805155e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1217 1249 + O_Lyso_154 OD1_Lyso_159 1 0.000000e+00 2.539033e-06 ; 0.341761 -2.539033e-06 0.000000e+00 1.940852e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1217 1254 + O_Lyso_154 OD2_Lyso_159 1 0.000000e+00 2.539033e-06 ; 0.341761 -2.539033e-06 0.000000e+00 1.940852e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1217 1255 O_Lyso_154 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1257 O_Lyso_154 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1262 O_Lyso_154 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1217 1274 O_Lyso_154 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1283 O_Lyso_154 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1217 1284 N_Lyso_155 CA_Lyso_156 1 0.000000e+00 2.969750e-06 ; 0.346253 -2.969750e-06 1.000000e+00 9.581464e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1218 1226 - N_Lyso_155 N_Lyso_157 1 0.000000e+00 6.116110e-07 ; 0.303533 -6.116110e-07 1.253700e-04 7.985227e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1218 1229 + N_Lyso_155 C_Lyso_156 1 0.000000e+00 7.119520e-07 ; 0.307400 -7.119520e-07 0.000000e+00 2.277465e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1218 1227 + N_Lyso_155 O_Lyso_156 1 0.000000e+00 2.224829e-07 ; 0.279002 -2.224829e-07 0.000000e+00 1.745031e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1218 1228 + N_Lyso_155 N_Lyso_157 1 0.000000e+00 2.849401e-07 ; 0.284815 -2.849401e-07 1.253700e-04 7.985227e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1218 1229 + N_Lyso_155 CA_Lyso_157 1 0.000000e+00 8.270862e-06 ; 0.377105 -8.270862e-06 0.000000e+00 2.628140e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1218 1230 + N_Lyso_155 CB_Lyso_157 1 0.000000e+00 2.639338e-06 ; 0.342866 -2.639338e-06 0.000000e+00 8.980418e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1218 1231 + N_Lyso_155 OG1_Lyso_157 1 0.000000e+00 7.594050e-07 ; 0.309058 -7.594050e-07 0.000000e+00 3.740495e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1218 1232 + N_Lyso_155 CG2_Lyso_157 1 0.000000e+00 1.118730e-06 ; 0.319198 -1.118730e-06 0.000000e+00 8.696707e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1218 1233 CA_Lyso_155 C_Lyso_156 1 0.000000e+00 8.351608e-06 ; 0.377411 -8.351608e-06 1.000000e+00 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1227 CA_Lyso_155 O_Lyso_156 1 0.000000e+00 4.164223e-06 ; 0.356146 -4.164223e-06 5.018650e-03 6.225818e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1228 CA_Lyso_155 N_Lyso_157 1 0.000000e+00 3.434921e-06 ; 0.350477 -3.434921e-06 1.000000e+00 3.982999e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1219 1229 @@ -58324,12 +67490,23 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- CA_Lyso_155 CG2_Lyso_157 1 3.465534e-03 3.054016e-05 ; 0.454482 9.831256e-02 8.985560e-01 1.355033e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1233 CA_Lyso_155 C_Lyso_157 1 0.000000e+00 1.946439e-05 ; 0.404983 -1.946439e-05 3.478799e-02 2.425292e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1234 CA_Lyso_155 O_Lyso_157 1 0.000000e+00 1.940347e-05 ; 0.404877 -1.940347e-05 2.552493e-02 4.014379e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1235 - CA_Lyso_155 CA_Lyso_159 1 0.000000e+00 8.387598e-05 ; 0.457407 -8.387598e-05 4.771225e-04 2.969482e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1251 + CA_Lyso_155 N_Lyso_158 1 0.000000e+00 8.791382e-06 ; 0.379028 -8.791382e-06 0.000000e+00 4.119975e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1219 1236 + CA_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.571439e-05 ; 0.414491 -2.571439e-05 0.000000e+00 1.034548e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1237 + CA_Lyso_155 CB_Lyso_158 1 0.000000e+00 1.338163e-05 ; 0.392533 -1.338163e-05 0.000000e+00 9.619175e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1219 1238 + CA_Lyso_155 CD1_Lyso_158 1 0.000000e+00 6.465211e-06 ; 0.369444 -6.465211e-06 0.000000e+00 8.396865e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1240 + CA_Lyso_155 NE1_Lyso_158 1 0.000000e+00 5.026952e-06 ; 0.361778 -5.026952e-06 0.000000e+00 1.230107e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1219 1242 + CA_Lyso_155 CE2_Lyso_158 1 0.000000e+00 3.818134e-06 ; 0.353580 -3.818134e-06 0.000000e+00 5.643715e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1243 + CA_Lyso_155 CE3_Lyso_158 1 0.000000e+00 1.560972e-05 ; 0.397603 -1.560972e-05 0.000000e+00 5.193632e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1244 + CA_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 6.111994e-06 ; 0.367718 -6.111994e-06 0.000000e+00 8.713815e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1245 + CA_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.137794e-05 ; 0.387262 -1.137794e-05 0.000000e+00 7.049602e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1246 + CA_Lyso_155 CH2_Lyso_158 1 0.000000e+00 6.538054e-06 ; 0.369789 -6.538054e-06 0.000000e+00 6.468505e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1247 + CA_Lyso_155 O_Lyso_158 1 0.000000e+00 4.521321e-06 ; 0.358596 -4.521321e-06 0.000000e+00 2.571912e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1219 1249 + CA_Lyso_155 CA_Lyso_159 1 0.000000e+00 7.280149e-05 ; 0.452042 -7.280149e-05 4.771225e-04 2.969482e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1219 1251 CA_Lyso_155 CB_Lyso_159 1 1.137084e-02 2.156875e-04 ; 0.516423 1.498649e-01 6.777803e-02 3.790287e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1219 1252 CA_Lyso_155 CG_Lyso_159 1 5.289255e-03 7.096448e-05 ; 0.487462 9.855712e-02 1.915998e-02 2.875782e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1219 1253 CA_Lyso_155 OD1_Lyso_159 1 2.252829e-03 1.355401e-05 ; 0.426471 9.361135e-02 1.367317e-02 2.257157e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1219 1254 CA_Lyso_155 OD2_Lyso_159 1 2.252829e-03 1.355401e-05 ; 0.426471 9.361135e-02 1.367317e-02 2.257157e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1219 1255 - CA_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.830424e-05 ; 0.417818 -2.830424e-05 6.073500e-04 2.138050e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1260 + CA_Lyso_155 CB_Lyso_160 1 0.000000e+00 2.516976e-05 ; 0.413752 -2.516976e-05 6.073500e-04 2.138050e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1219 1260 CB_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.708234e-05 ; 0.400601 -1.708234e-05 1.000000e+00 9.999999e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1226 CB_Lyso_155 C_Lyso_156 1 0.000000e+00 3.845702e-06 ; 0.353792 -3.845702e-06 9.997978e-01 7.277944e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1227 CB_Lyso_155 O_Lyso_156 1 0.000000e+00 4.277807e-06 ; 0.356945 -4.277807e-06 3.770420e-03 4.019833e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1228 @@ -58340,20 +67517,34 @@ NH2_Lyso_154 OD2_Lyso_159 1 0.000000e+00 4.519104e-07 ; 0.295975 -4.519104e- CB_Lyso_155 CG2_Lyso_157 1 1.727091e-03 6.029602e-06 ; 0.389489 1.236750e-01 9.827591e-01 9.097014e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1220 1233 CB_Lyso_155 C_Lyso_157 1 5.120803e-03 4.359225e-05 ; 0.451868 1.503858e-01 8.882127e-01 4.917527e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1234 CB_Lyso_155 O_Lyso_157 1 2.099936e-03 8.630596e-06 ; 0.400226 1.277354e-01 7.630687e-01 6.532542e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1235 - CB_Lyso_155 N_Lyso_158 1 0.000000e+00 5.823952e-06 ; 0.366242 -5.823952e-06 9.310500e-05 6.328987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1236 + CB_Lyso_155 N_Lyso_158 1 0.000000e+00 2.652369e-06 ; 0.343007 -2.652369e-06 9.310500e-05 6.328987e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1236 CB_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.498781e-05 ; 0.413502 -2.498781e-05 5.076175e-03 2.360731e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1220 1237 + CB_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.257984e-05 ; 0.410025 -2.257984e-05 0.000000e+00 2.046380e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1238 + CB_Lyso_155 CG_Lyso_158 1 0.000000e+00 3.999813e-06 ; 0.354952 -3.999813e-06 0.000000e+00 5.754067e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1239 + CB_Lyso_155 CD1_Lyso_158 1 0.000000e+00 8.687533e-06 ; 0.378653 -8.687533e-06 0.000000e+00 1.988599e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1240 + CB_Lyso_155 CD2_Lyso_158 1 0.000000e+00 4.170670e-06 ; 0.356192 -4.170670e-06 0.000000e+00 6.160090e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1241 + CB_Lyso_155 NE1_Lyso_158 1 0.000000e+00 9.583550e-06 ; 0.381763 -9.583550e-06 0.000000e+00 2.835473e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1220 1242 + CB_Lyso_155 CE2_Lyso_158 1 0.000000e+00 7.607655e-06 ; 0.374488 -7.607655e-06 0.000000e+00 1.791450e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1243 + CB_Lyso_155 CE3_Lyso_158 1 0.000000e+00 8.517549e-06 ; 0.378030 -8.517549e-06 0.000000e+00 1.437915e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1244 + CB_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 1.280878e-05 ; 0.391104 -1.280878e-05 0.000000e+00 2.239752e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1245 + CB_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.295811e-05 ; 0.391482 -1.295811e-05 0.000000e+00 1.647146e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1246 + CB_Lyso_155 CH2_Lyso_158 1 0.000000e+00 9.895137e-06 ; 0.382782 -9.895137e-06 0.000000e+00 1.692001e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1247 + CB_Lyso_155 C_Lyso_158 1 0.000000e+00 1.450835e-05 ; 0.395186 -1.450835e-05 0.000000e+00 2.990230e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1248 + CB_Lyso_155 O_Lyso_158 1 0.000000e+00 5.005408e-06 ; 0.361648 -5.005408e-06 0.000000e+00 5.513360e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1220 1249 CB_Lyso_155 N_Lyso_159 1 5.957214e-03 6.338878e-05 ; 0.468988 1.399632e-01 2.129601e-02 6.618375e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1220 1250 CB_Lyso_155 CA_Lyso_159 1 1.823485e-02 4.075101e-04 ; 0.530729 2.039886e-01 3.794256e-01 7.488577e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1220 1251 CB_Lyso_155 CB_Lyso_159 1 5.360261e-03 3.117476e-05 ; 0.424069 2.304140e-01 6.392268e-01 7.587382e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1252 CB_Lyso_155 CG_Lyso_159 1 3.541937e-03 1.544259e-05 ; 0.404185 2.030961e-01 4.245673e-01 8.524685e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1253 CB_Lyso_155 OD1_Lyso_159 1 8.191518e-04 9.224867e-07 ; 0.322552 1.818481e-01 2.149600e-01 6.496185e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1220 1254 CB_Lyso_155 OD2_Lyso_159 1 8.191518e-04 9.224867e-07 ; 0.322552 1.818481e-01 2.149600e-01 6.496185e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1220 1255 - CB_Lyso_155 C_Lyso_159 1 0.000000e+00 1.545309e-05 ; 0.397269 -1.545309e-05 4.324000e-04 5.541300e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1220 1256 CB_Lyso_155 CB_Lyso_160 1 0.000000e+00 8.968689e-05 ; 0.459968 -8.968689e-05 5.804647e-03 4.643865e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1220 1260 + CB_Lyso_155 OH_Lyso_161 1 0.000000e+00 5.869237e-06 ; 0.366478 -5.869237e-06 0.000000e+00 1.677885e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1220 1272 + CB_Lyso_155 CE_Lyso_162 1 0.000000e+00 3.214993e-05 ; 0.422278 -3.214993e-05 0.000000e+00 1.544057e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1220 1280 OG1_Lyso_155 O_Lyso_155 1 0.000000e+00 7.268122e-06 ; 0.373066 -7.268122e-06 9.889671e-01 7.683449e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1224 OG1_Lyso_155 N_Lyso_156 1 0.000000e+00 5.777153e-07 ; 0.302095 -5.777153e-07 9.944705e-01 6.918344e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1225 OG1_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.303695e-06 ; 0.323294 -1.303695e-06 9.844150e-01 3.324099e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1226 OG1_Lyso_155 C_Lyso_156 1 1.037174e-03 2.152969e-06 ; 0.357161 1.249123e-01 9.191474e-01 8.308003e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1227 +OG1_Lyso_155 O_Lyso_156 1 0.000000e+00 7.349766e-07 ; 0.308217 -7.349766e-07 0.000000e+00 1.039539e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1228 OG1_Lyso_155 N_Lyso_157 1 2.360164e-04 8.760386e-08 ; 0.268079 1.589648e-01 9.830990e-01 4.614583e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1229 OG1_Lyso_155 CA_Lyso_157 1 8.936441e-04 1.334260e-06 ; 0.338075 1.496335e-01 9.847541e-01 5.531529e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1230 OG1_Lyso_155 CB_Lyso_157 1 8.819906e-04 1.346981e-06 ; 0.339351 1.443798e-01 9.850457e-01 6.121786e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1231 @@ -58361,43 +67552,81 @@ OG1_Lyso_155 OG1_Lyso_157 1 1.494880e-04 3.331896e-08 ; 0.246234 1.676722e- OG1_Lyso_155 CG2_Lyso_157 1 1.235298e-03 2.361632e-06 ; 0.352295 1.615368e-01 6.638954e-01 2.965795e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1221 1233 OG1_Lyso_155 C_Lyso_157 1 1.681529e-03 3.065611e-06 ; 0.349517 2.305853e-01 8.955142e-01 1.059442e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1234 OG1_Lyso_155 O_Lyso_157 1 4.019034e-04 2.114336e-07 ; 0.284125 1.909894e-01 9.100270e-01 2.306541e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1235 -OG1_Lyso_155 N_Lyso_158 1 0.000000e+00 1.292786e-06 ; 0.323068 -1.292786e-06 3.247500e-06 1.631262e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1236 -OG1_Lyso_155 CA_Lyso_158 1 0.000000e+00 5.208421e-06 ; 0.362849 -5.208421e-06 7.340525e-04 6.035130e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1237 +OG1_Lyso_155 N_Lyso_158 1 0.000000e+00 6.753382e-07 ; 0.306051 -6.753382e-07 3.247500e-06 1.631262e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1236 +OG1_Lyso_155 CA_Lyso_158 1 0.000000e+00 4.617153e-06 ; 0.359223 -4.617153e-06 7.340525e-04 6.035130e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1237 +OG1_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.213370e-06 ; 0.337874 -2.213370e-06 0.000000e+00 7.767692e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1238 +OG1_Lyso_155 CG_Lyso_158 1 0.000000e+00 1.212805e-06 ; 0.321353 -1.212805e-06 0.000000e+00 2.162225e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1239 +OG1_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.189522e-06 ; 0.320834 -1.189522e-06 0.000000e+00 7.242012e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1240 +OG1_Lyso_155 CD2_Lyso_158 1 0.000000e+00 1.236345e-06 ; 0.321868 -1.236345e-06 0.000000e+00 2.474410e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1241 +OG1_Lyso_155 NE1_Lyso_158 1 0.000000e+00 1.963895e-06 ; 0.334523 -1.963895e-06 0.000000e+00 1.082254e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1221 1242 +OG1_Lyso_155 CE2_Lyso_158 1 0.000000e+00 1.825665e-06 ; 0.332495 -1.825665e-06 0.000000e+00 6.595242e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1243 +OG1_Lyso_155 CE3_Lyso_158 1 0.000000e+00 1.362786e-06 ; 0.324491 -1.362786e-06 0.000000e+00 5.105935e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1244 +OG1_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 3.826341e-06 ; 0.353643 -3.826341e-06 0.000000e+00 8.053500e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1245 +OG1_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 1.296767e-06 ; 0.323151 -1.296767e-06 0.000000e+00 5.640300e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1246 +OG1_Lyso_155 CH2_Lyso_158 1 0.000000e+00 1.374131e-06 ; 0.324715 -1.374131e-06 0.000000e+00 5.448832e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1247 +OG1_Lyso_155 O_Lyso_158 1 0.000000e+00 3.928060e-07 ; 0.292537 -3.928060e-07 0.000000e+00 2.446240e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1221 1249 OG1_Lyso_155 N_Lyso_159 1 1.399714e-03 4.200917e-06 ; 0.379796 1.165936e-01 1.358309e-02 3.009125e-04 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1221 1250 OG1_Lyso_155 CA_Lyso_159 1 6.163992e-03 4.343614e-05 ; 0.437856 2.186819e-01 1.505470e-01 2.239512e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1221 1251 OG1_Lyso_155 CB_Lyso_159 1 2.045941e-03 3.787441e-06 ; 0.350409 2.762996e-01 4.196512e-01 2.059967e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1221 1252 OG1_Lyso_155 CG_Lyso_159 1 9.911745e-04 1.205154e-06 ; 0.326700 2.037970e-01 1.482426e-01 2.936615e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1253 OG1_Lyso_155 OD1_Lyso_159 1 1.598764e-04 3.934087e-08 ; 0.250328 1.624295e-01 5.948384e-02 2.612042e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1221 1254 OG1_Lyso_155 OD2_Lyso_159 1 1.598764e-04 3.934087e-08 ; 0.250328 1.624295e-01 5.948384e-02 2.612042e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1221 1255 -OG1_Lyso_155 C_Lyso_159 1 0.000000e+00 1.609427e-06 ; 0.329020 -1.609427e-06 9.897000e-05 1.726625e-04 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1221 1256 OG1_Lyso_155 CB_Lyso_160 1 3.568834e-04 4.077063e-07 ; 0.323323 7.809898e-02 6.906092e-03 1.536602e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1221 1260 CG2_Lyso_155 O_Lyso_155 1 0.000000e+00 1.135682e-05 ; 0.387202 -1.135682e-05 9.800813e-01 9.114613e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1224 CG2_Lyso_155 N_Lyso_156 1 0.000000e+00 5.485852e-05 ; 0.441506 -5.485852e-05 9.888915e-01 9.569594e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1225 CG2_Lyso_155 CA_Lyso_156 1 0.000000e+00 1.752497e-04 ; 0.486375 -1.752497e-04 1.076491e-02 4.228125e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1226 CG2_Lyso_155 C_Lyso_156 1 0.000000e+00 4.303523e-06 ; 0.357124 -4.303523e-06 1.833420e-03 1.813883e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1227 +CG2_Lyso_155 O_Lyso_156 1 0.000000e+00 3.230117e-06 ; 0.348686 -3.230117e-06 0.000000e+00 1.487483e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1228 CG2_Lyso_155 N_Lyso_157 1 0.000000e+00 3.560214e-05 ; 0.425882 -3.560214e-05 7.549915e-02 5.662023e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1229 CG2_Lyso_155 CA_Lyso_157 1 6.630905e-03 1.128623e-04 ; 0.507181 9.739506e-02 4.945980e-01 7.591447e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1230 CG2_Lyso_155 CB_Lyso_157 1 5.512512e-03 6.350295e-05 ; 0.475234 1.196314e-01 8.189113e-01 8.193712e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1231 CG2_Lyso_155 OG1_Lyso_157 1 1.165226e-03 2.292424e-06 ; 0.353982 1.480695e-01 8.444968e-01 4.888613e-02 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1222 1232 CG2_Lyso_155 CG2_Lyso_157 1 2.875862e-03 2.320968e-05 ; 0.447868 8.908550e-02 2.469460e-01 4.447510e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1222 1233 -CG2_Lyso_155 C_Lyso_157 1 0.000000e+00 3.201622e-06 ; 0.348429 -3.201622e-06 1.414555e-03 2.239352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1234 +CG2_Lyso_155 C_Lyso_157 1 0.000000e+00 3.188300e-06 ; 0.348308 -3.188300e-06 1.414555e-03 2.239352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1234 CG2_Lyso_155 O_Lyso_157 1 0.000000e+00 5.022326e-06 ; 0.361750 -5.022326e-06 3.677800e-03 2.946514e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1235 -CG2_Lyso_155 N_Lyso_159 1 0.000000e+00 4.903120e-06 ; 0.361027 -4.903120e-06 8.335000e-06 5.032675e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1250 +CG2_Lyso_155 N_Lyso_158 1 0.000000e+00 3.045593e-06 ; 0.346981 -3.045593e-06 0.000000e+00 2.965917e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1222 1236 +CG2_Lyso_155 CA_Lyso_158 1 0.000000e+00 1.390373e-05 ; 0.393787 -1.390373e-05 0.000000e+00 1.197580e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1237 +CG2_Lyso_155 CB_Lyso_158 1 0.000000e+00 1.233244e-05 ; 0.389871 -1.233244e-05 0.000000e+00 1.129121e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1238 +CG2_Lyso_155 CG_Lyso_158 1 0.000000e+00 5.471781e-06 ; 0.364343 -5.471781e-06 0.000000e+00 4.045090e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1239 +CG2_Lyso_155 CD1_Lyso_158 1 0.000000e+00 5.661371e-06 ; 0.365379 -5.661371e-06 0.000000e+00 1.347125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1240 +CG2_Lyso_155 CD2_Lyso_158 1 0.000000e+00 5.585602e-06 ; 0.364969 -5.585602e-06 0.000000e+00 4.735415e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1241 +CG2_Lyso_155 NE1_Lyso_158 1 0.000000e+00 7.722840e-06 ; 0.374957 -7.722840e-06 0.000000e+00 1.841352e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1222 1242 +CG2_Lyso_155 CE2_Lyso_158 1 0.000000e+00 3.030770e-06 ; 0.346840 -3.030770e-06 0.000000e+00 1.252721e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1243 +CG2_Lyso_155 CE3_Lyso_158 1 0.000000e+00 4.932391e-06 ; 0.361206 -4.932391e-06 0.000000e+00 9.996003e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1244 +CG2_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 5.569795e-06 ; 0.364883 -5.569795e-06 0.000000e+00 1.629865e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1245 +CG2_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 5.707866e-06 ; 0.365628 -5.707866e-06 0.000000e+00 1.159352e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1246 +CG2_Lyso_155 CH2_Lyso_158 1 0.000000e+00 6.173449e-06 ; 0.368025 -6.173449e-06 0.000000e+00 1.236975e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1247 +CG2_Lyso_155 C_Lyso_158 1 0.000000e+00 4.895151e-06 ; 0.360978 -4.895151e-06 0.000000e+00 1.820767e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1248 +CG2_Lyso_155 O_Lyso_158 1 0.000000e+00 1.705344e-06 ; 0.330611 -1.705344e-06 0.000000e+00 3.459615e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1222 1249 CG2_Lyso_155 CA_Lyso_159 1 1.120639e-02 1.659496e-04 ; 0.495547 1.891887e-01 1.770876e-01 4.646685e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1251 CG2_Lyso_155 CB_Lyso_159 1 2.937397e-03 8.967120e-06 ; 0.380874 2.405539e-01 4.999279e-01 4.882087e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1252 CG2_Lyso_155 CG_Lyso_159 1 2.382885e-03 6.664731e-06 ; 0.375359 2.129921e-01 3.573241e-01 5.930527e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1222 1253 CG2_Lyso_155 OD1_Lyso_159 1 6.666060e-04 5.984498e-07 ; 0.310594 1.856311e-01 1.783051e-01 5.010142e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1222 1254 CG2_Lyso_155 OD2_Lyso_159 1 6.666060e-04 5.984498e-07 ; 0.310594 1.856311e-01 1.783051e-01 5.010142e-03 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1222 1255 -CG2_Lyso_155 CA_Lyso_160 1 0.000000e+00 2.796744e-05 ; 0.417402 -2.796744e-05 8.551275e-04 2.743435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1259 +CG2_Lyso_155 CA_Lyso_160 1 0.000000e+00 2.607434e-05 ; 0.414971 -2.607434e-05 8.551275e-04 2.743435e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1222 1259 CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e-06 2.411392e-03 3.633072e-03 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1222 1260 +CG2_Lyso_155 OH_Lyso_161 1 0.000000e+00 2.087237e-06 ; 0.336226 -2.087237e-06 0.000000e+00 1.488455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1222 1272 +CG2_Lyso_155 CE_Lyso_162 1 0.000000e+00 1.178178e-05 ; 0.388390 -1.178178e-05 0.000000e+00 1.672030e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1222 1280 C_Lyso_155 O_Lyso_156 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.781325e-01 8.531457e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1228 C_Lyso_155 N_Lyso_157 1 0.000000e+00 8.743703e-07 ; 0.312710 -8.743703e-07 1.000000e+00 9.386571e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1223 1229 C_Lyso_155 CA_Lyso_157 1 0.000000e+00 5.618297e-06 ; 0.365146 -5.618297e-06 9.999923e-01 6.753534e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1230 C_Lyso_155 CB_Lyso_157 1 0.000000e+00 5.441032e-06 ; 0.364172 -5.441032e-06 9.999628e-01 2.870630e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1231 C_Lyso_155 OG1_Lyso_157 1 1.204329e-03 2.969275e-06 ; 0.367551 1.221180e-01 6.803549e-01 6.489313e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1223 1232 C_Lyso_155 CG2_Lyso_157 1 1.623834e-03 5.632024e-06 ; 0.389063 1.170466e-01 9.413520e-01 9.899129e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1223 1233 - C_Lyso_155 C_Lyso_157 1 0.000000e+00 1.782162e-06 ; 0.331827 -1.782162e-06 8.081375e-04 4.716692e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1234 - C_Lyso_155 O_Lyso_157 1 0.000000e+00 8.625024e-07 ; 0.312354 -8.625024e-07 1.331375e-04 4.819532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1235 + C_Lyso_155 C_Lyso_157 1 0.000000e+00 1.552478e-06 ; 0.328034 -1.552478e-06 8.081375e-04 4.716692e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1234 + C_Lyso_155 O_Lyso_157 1 0.000000e+00 5.614747e-07 ; 0.301378 -5.614747e-07 1.331375e-04 4.819532e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1235 + C_Lyso_155 N_Lyso_158 1 0.000000e+00 5.695939e-07 ; 0.301738 -5.695939e-07 0.000000e+00 8.691007e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1223 1236 + C_Lyso_155 CA_Lyso_158 1 0.000000e+00 4.976613e-06 ; 0.361475 -4.976613e-06 0.000000e+00 1.006434e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1223 1237 + C_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.267827e-06 ; 0.338559 -2.267827e-06 0.000000e+00 6.803285e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1223 1238 + C_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.108303e-06 ; 0.318949 -1.108303e-06 0.000000e+00 7.199657e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1240 + C_Lyso_155 NE1_Lyso_158 1 0.000000e+00 7.816659e-07 ; 0.309803 -7.816659e-07 0.000000e+00 6.455645e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1223 1242 + C_Lyso_155 CE2_Lyso_158 1 0.000000e+00 2.714901e-06 ; 0.343674 -2.714901e-06 0.000000e+00 1.931210e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1243 + C_Lyso_155 CE3_Lyso_158 1 0.000000e+00 2.842159e-06 ; 0.344988 -2.842159e-06 0.000000e+00 2.660592e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1244 + C_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 2.695838e-06 ; 0.343472 -2.695838e-06 0.000000e+00 1.840710e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1245 + C_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 2.896824e-06 ; 0.345536 -2.896824e-06 0.000000e+00 3.053172e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1246 + C_Lyso_155 CH2_Lyso_158 1 0.000000e+00 2.625391e-06 ; 0.342715 -2.625391e-06 0.000000e+00 1.541545e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1223 1247 + C_Lyso_155 O_Lyso_158 1 0.000000e+00 9.085690e-07 ; 0.313711 -9.085690e-07 0.000000e+00 2.748505e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1223 1249 + C_Lyso_155 CB_Lyso_159 1 0.000000e+00 6.511228e-06 ; 0.369662 -6.511228e-06 0.000000e+00 1.730415e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1223 1252 O_Lyso_155 O_Lyso_155 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1224 O_Lyso_155 C_Lyso_156 1 0.000000e+00 5.634701e-07 ; 0.301467 -5.634701e-07 1.000000e+00 9.971471e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1227 O_Lyso_155 O_Lyso_156 1 0.000000e+00 1.452763e-05 ; 0.395230 -1.452763e-05 1.000000e+00 9.548267e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1228 @@ -58406,11 +67635,28 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- O_Lyso_155 CB_Lyso_157 1 1.880008e-03 7.419943e-06 ; 0.397533 1.190855e-01 9.661782e-01 9.769290e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1231 O_Lyso_155 OG1_Lyso_157 1 5.532192e-04 6.966853e-07 ; 0.328617 1.098242e-01 2.486476e-01 3.004601e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1224 1232 O_Lyso_155 CG2_Lyso_157 1 8.818166e-04 1.295037e-06 ; 0.337145 1.501116e-01 9.337846e-01 5.197185e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1224 1233 - O_Lyso_155 O_Lyso_157 1 0.000000e+00 6.422557e-06 ; 0.369240 -6.422557e-06 7.941975e-04 1.654262e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1235 - O_Lyso_155 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1249 - O_Lyso_155 OD1_Lyso_159 1 0.000000e+00 6.592713e-06 ; 0.370046 -6.592713e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1254 - O_Lyso_155 OD2_Lyso_159 1 0.000000e+00 6.592713e-06 ; 0.370046 -6.592713e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1255 - O_Lyso_155 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1257 + O_Lyso_155 C_Lyso_157 1 0.000000e+00 4.434871e-07 ; 0.295511 -4.434871e-07 0.000000e+00 2.570969e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1234 + O_Lyso_155 O_Lyso_157 1 0.000000e+00 6.149413e-06 ; 0.367905 -6.149413e-06 7.941975e-04 1.654262e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1235 + O_Lyso_155 N_Lyso_158 1 0.000000e+00 3.020443e-07 ; 0.286202 -3.020443e-07 0.000000e+00 1.032970e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1224 1236 + O_Lyso_155 CA_Lyso_158 1 0.000000e+00 2.444769e-06 ; 0.340685 -2.444769e-06 0.000000e+00 1.562919e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1237 + O_Lyso_155 CB_Lyso_158 1 0.000000e+00 2.470770e-06 ; 0.340986 -2.470770e-06 0.000000e+00 1.315777e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1224 1238 + O_Lyso_155 CG_Lyso_158 1 0.000000e+00 9.225238e-07 ; 0.314110 -9.225238e-07 0.000000e+00 3.069340e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1239 + O_Lyso_155 CD1_Lyso_158 1 0.000000e+00 1.849110e-06 ; 0.332849 -1.849110e-06 0.000000e+00 1.196753e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1240 + O_Lyso_155 CD2_Lyso_158 1 0.000000e+00 9.182897e-07 ; 0.313989 -9.182897e-07 0.000000e+00 2.968225e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1241 + O_Lyso_155 NE1_Lyso_158 1 0.000000e+00 1.292580e-06 ; 0.323064 -1.292580e-06 0.000000e+00 1.167189e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1224 1242 + O_Lyso_155 CE2_Lyso_158 1 0.000000e+00 6.137305e-07 ; 0.303621 -6.137305e-07 0.000000e+00 5.559685e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1243 + O_Lyso_155 CE3_Lyso_158 1 0.000000e+00 2.321740e-06 ; 0.339222 -2.321740e-06 0.000000e+00 5.691205e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1244 + O_Lyso_155 CZ2_Lyso_158 1 0.000000e+00 9.637033e-07 ; 0.315255 -9.637033e-07 0.000000e+00 4.251455e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1245 + O_Lyso_155 CZ3_Lyso_158 1 0.000000e+00 9.736355e-07 ; 0.315524 -9.736355e-07 0.000000e+00 4.599012e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1246 + O_Lyso_155 CH2_Lyso_158 1 0.000000e+00 9.132754e-07 ; 0.313846 -9.132754e-07 0.000000e+00 2.852775e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1247 + O_Lyso_155 C_Lyso_158 1 0.000000e+00 9.028830e-07 ; 0.313547 -9.028830e-07 0.000000e+00 2.627600e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1248 + O_Lyso_155 O_Lyso_158 1 0.000000e+00 6.034220e-06 ; 0.367326 -6.034220e-06 0.000000e+00 2.446531e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1249 + O_Lyso_155 CA_Lyso_159 1 0.000000e+00 4.644655e-06 ; 0.359401 -4.644655e-06 0.000000e+00 3.123405e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1224 1251 + O_Lyso_155 CB_Lyso_159 1 0.000000e+00 2.165353e-06 ; 0.337257 -2.165353e-06 0.000000e+00 2.342340e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1224 1252 + O_Lyso_155 CG_Lyso_159 1 0.000000e+00 8.753945e-07 ; 0.312740 -8.753945e-07 0.000000e+00 2.114020e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1224 1253 + O_Lyso_155 OD1_Lyso_159 1 0.000000e+00 6.152114e-06 ; 0.367919 -6.152114e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1254 + O_Lyso_155 OD2_Lyso_159 1 0.000000e+00 6.152114e-06 ; 0.367919 -6.152114e-06 4.396600e-04 5.791037e-03 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1224 1255 + O_Lyso_155 O_Lyso_159 1 0.000000e+00 3.069906e-06 ; 0.347211 -3.069906e-06 0.000000e+00 1.678177e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1224 1257 O_Lyso_155 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1262 O_Lyso_155 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1224 1274 O_Lyso_155 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1224 1283 @@ -58421,16 +67667,74 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- N_Lyso_156 CG2_Lyso_157 1 1.671150e-03 8.956140e-06 ; 0.418329 7.795607e-02 5.820874e-01 1.298708e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1225 1233 N_Lyso_156 C_Lyso_157 1 0.000000e+00 1.067755e-05 ; 0.385217 -1.067755e-05 1.132619e-02 5.117059e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1234 N_Lyso_156 O_Lyso_157 1 0.000000e+00 2.523842e-06 ; 0.341590 -2.523842e-06 6.808402e-03 2.176973e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1225 1235 + N_Lyso_156 N_Lyso_158 1 0.000000e+00 3.205625e-07 ; 0.287625 -3.205625e-07 0.000000e+00 9.283692e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1225 1236 + N_Lyso_156 CA_Lyso_158 1 0.000000e+00 8.898526e-06 ; 0.379411 -8.898526e-06 0.000000e+00 4.519437e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1225 1237 + N_Lyso_156 CD1_Lyso_158 1 0.000000e+00 8.544641e-07 ; 0.312110 -8.544641e-07 0.000000e+00 6.521400e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1240 + N_Lyso_156 NE1_Lyso_158 1 0.000000e+00 5.126347e-07 ; 0.299101 -5.126347e-07 0.000000e+00 6.091953e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1225 1242 + N_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.582170e-06 ; 0.328552 -1.582170e-06 0.000000e+00 1.986493e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1243 + N_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.701094e-06 ; 0.330543 -1.701094e-06 0.000000e+00 3.327680e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1244 + N_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 1.615045e-06 ; 0.329116 -1.615045e-06 0.000000e+00 2.290987e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1245 + N_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.735225e-06 ; 0.331090 -1.735225e-06 0.000000e+00 3.858727e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1246 + N_Lyso_156 CH2_Lyso_158 1 0.000000e+00 1.560323e-06 ; 0.328172 -1.560323e-06 0.000000e+00 1.806870e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1247 + N_Lyso_156 O_Lyso_158 1 0.000000e+00 4.936851e-07 ; 0.298163 -4.936851e-07 0.000000e+00 1.737862e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1225 1249 + N_Lyso_156 CB_Lyso_159 1 0.000000e+00 4.063359e-06 ; 0.355419 -4.063359e-06 0.000000e+00 2.870580e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1225 1252 + N_Lyso_156 CG_Lyso_159 1 0.000000e+00 1.622776e-06 ; 0.329247 -1.622776e-06 0.000000e+00 2.369125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1225 1253 + N_Lyso_156 OD1_Lyso_159 1 0.000000e+00 4.130289e-07 ; 0.293764 -4.130289e-07 0.000000e+00 2.177655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1225 1254 + N_Lyso_156 OD2_Lyso_159 1 0.000000e+00 4.130289e-07 ; 0.293764 -4.130289e-07 0.000000e+00 2.177655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1225 1255 CA_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.615066e-05 ; 0.415072 -2.615066e-05 1.000000e+00 9.999971e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1231 CA_Lyso_156 OG1_Lyso_157 1 0.000000e+00 6.587160e-06 ; 0.370020 -6.587160e-06 4.007008e-01 5.290984e-01 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1226 1232 CA_Lyso_156 CG2_Lyso_157 1 0.000000e+00 5.852178e-06 ; 0.366390 -5.852178e-06 9.990051e-01 6.913111e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1226 1233 CA_Lyso_156 C_Lyso_157 1 0.000000e+00 1.256085e-05 ; 0.390468 -1.256085e-05 1.000000e+00 9.999942e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1234 CA_Lyso_156 O_Lyso_157 1 0.000000e+00 4.328407e-06 ; 0.357295 -4.328407e-06 5.687647e-01 5.243541e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1235 + CA_Lyso_156 N_Lyso_158 1 0.000000e+00 3.887307e-06 ; 0.354109 -3.887307e-06 0.000000e+00 3.112906e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1226 1236 + CA_Lyso_156 CA_Lyso_158 1 0.000000e+00 2.903650e-05 ; 0.418709 -2.903650e-05 0.000000e+00 2.846387e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1237 + CA_Lyso_156 CB_Lyso_158 1 0.000000e+00 1.070474e-05 ; 0.385299 -1.070474e-05 0.000000e+00 7.993491e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1226 1238 + CA_Lyso_156 CG_Lyso_158 1 0.000000e+00 3.150767e-06 ; 0.347964 -3.150767e-06 0.000000e+00 2.105161e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1239 + CA_Lyso_156 CD1_Lyso_158 1 0.000000e+00 7.050013e-06 ; 0.372120 -7.050013e-06 0.000000e+00 6.796358e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1240 + CA_Lyso_156 CD2_Lyso_158 1 0.000000e+00 3.725396e-06 ; 0.352856 -3.725396e-06 0.000000e+00 2.097271e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1241 + CA_Lyso_156 NE1_Lyso_158 1 0.000000e+00 5.238849e-06 ; 0.363025 -5.238849e-06 0.000000e+00 4.215888e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1226 1242 + CA_Lyso_156 CE2_Lyso_158 1 0.000000e+00 4.050048e-06 ; 0.355322 -4.050048e-06 0.000000e+00 2.275129e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1243 + CA_Lyso_156 CE3_Lyso_158 1 0.000000e+00 7.660785e-06 ; 0.374705 -7.660785e-06 0.000000e+00 2.951071e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1244 + CA_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 5.335888e-06 ; 0.363580 -5.335888e-06 0.000000e+00 1.401512e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1245 + CA_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 8.888617e-06 ; 0.379376 -8.888617e-06 0.000000e+00 2.188959e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1246 + CA_Lyso_156 CH2_Lyso_158 1 0.000000e+00 4.371143e-06 ; 0.357588 -4.371143e-06 0.000000e+00 1.227354e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1247 + CA_Lyso_156 C_Lyso_158 1 0.000000e+00 3.202195e-06 ; 0.348434 -3.202195e-06 0.000000e+00 2.411977e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1248 + CA_Lyso_156 O_Lyso_158 1 0.000000e+00 1.434192e-06 ; 0.325875 -1.434192e-06 0.000000e+00 3.318012e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1249 + CA_Lyso_156 N_Lyso_159 1 0.000000e+00 1.344610e-06 ; 0.324128 -1.344610e-06 0.000000e+00 7.774872e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1226 1250 + CA_Lyso_156 CA_Lyso_159 1 0.000000e+00 1.706724e-05 ; 0.400572 -1.706724e-05 0.000000e+00 2.036818e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1251 + CA_Lyso_156 CB_Lyso_159 1 0.000000e+00 1.180601e-05 ; 0.388456 -1.180601e-05 0.000000e+00 1.579130e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1226 1252 + CA_Lyso_156 CG_Lyso_159 1 0.000000e+00 4.821004e-06 ; 0.360519 -4.821004e-06 0.000000e+00 1.139388e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1253 + CA_Lyso_156 OD1_Lyso_159 1 0.000000e+00 4.396450e-06 ; 0.357760 -4.396450e-06 0.000000e+00 7.731640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1226 1254 + CA_Lyso_156 OD2_Lyso_159 1 0.000000e+00 4.396450e-06 ; 0.357760 -4.396450e-06 0.000000e+00 7.731640e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1226 1255 + CA_Lyso_156 C_Lyso_159 1 0.000000e+00 7.030028e-06 ; 0.372032 -7.030028e-06 0.000000e+00 2.957198e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1226 1256 + CA_Lyso_156 O_Lyso_159 1 0.000000e+00 2.350560e-06 ; 0.339571 -2.350560e-06 0.000000e+00 4.272940e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1226 1257 + CA_Lyso_156 CA_Lyso_160 1 0.000000e+00 3.459290e-05 ; 0.424863 -3.459290e-05 0.000000e+00 2.551835e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1226 1259 + CA_Lyso_156 CB_Lyso_160 1 0.000000e+00 1.253918e-05 ; 0.390411 -1.253918e-05 0.000000e+00 2.570732e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1226 1260 C_Lyso_156 OG1_Lyso_157 1 0.000000e+00 5.081150e-06 ; 0.362101 -5.081150e-06 9.978298e-01 8.504668e-01 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1227 1232 C_Lyso_156 CG2_Lyso_157 1 0.000000e+00 1.275670e-06 ; 0.322709 -1.275670e-06 9.999927e-01 9.904885e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1227 1233 C_Lyso_156 O_Lyso_157 1 0.000000e+00 4.960921e-06 ; 0.361380 -4.960921e-06 9.999815e-01 9.198245e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1235 C_Lyso_156 N_Lyso_158 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 6.095228e-01 9.898737e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1227 1236 C_Lyso_156 CA_Lyso_158 1 0.000000e+00 2.610373e-04 ; 0.502796 -2.610373e-04 2.039958e-02 9.170635e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1227 1237 + C_Lyso_156 CB_Lyso_158 1 0.000000e+00 5.794488e-06 ; 0.366087 -5.794488e-06 0.000000e+00 2.750111e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1227 1238 + C_Lyso_156 CG_Lyso_158 1 0.000000e+00 1.700760e-06 ; 0.330537 -1.700760e-06 0.000000e+00 5.763397e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1239 + C_Lyso_156 CD1_Lyso_158 1 0.000000e+00 2.818695e-06 ; 0.344750 -2.818695e-06 0.000000e+00 1.479689e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1240 + C_Lyso_156 CD2_Lyso_158 1 0.000000e+00 1.551271e-06 ; 0.328013 -1.551271e-06 0.000000e+00 3.418218e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1241 + C_Lyso_156 NE1_Lyso_158 1 0.000000e+00 1.429584e-06 ; 0.325787 -1.429584e-06 0.000000e+00 5.698542e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1227 1242 + C_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.454039e-06 ; 0.326248 -1.454039e-06 0.000000e+00 2.722074e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1243 + C_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.875088e-06 ; 0.333236 -1.875088e-06 0.000000e+00 3.537665e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1244 + C_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 1.038216e-06 ; 0.317218 -1.038216e-06 0.000000e+00 8.464937e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1245 + C_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.477406e-06 ; 0.326682 -1.477406e-06 0.000000e+00 1.738101e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1246 + C_Lyso_156 CH2_Lyso_158 1 0.000000e+00 9.104915e-07 ; 0.313766 -9.104915e-07 0.000000e+00 6.081850e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1247 + C_Lyso_156 C_Lyso_158 1 0.000000e+00 1.821755e-06 ; 0.332436 -1.821755e-06 0.000000e+00 7.928172e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1248 + C_Lyso_156 O_Lyso_158 1 0.000000e+00 6.392691e-07 ; 0.304654 -6.392691e-07 0.000000e+00 5.814429e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1249 + C_Lyso_156 N_Lyso_159 1 0.000000e+00 7.429958e-07 ; 0.308496 -7.429958e-07 0.000000e+00 1.564482e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1227 1250 + C_Lyso_156 CA_Lyso_159 1 0.000000e+00 6.464846e-06 ; 0.369442 -6.464846e-06 0.000000e+00 1.905213e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1227 1251 + C_Lyso_156 CB_Lyso_159 1 0.000000e+00 3.253348e-06 ; 0.348895 -3.253348e-06 0.000000e+00 1.214013e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1227 1252 + C_Lyso_156 CG_Lyso_159 1 0.000000e+00 9.263779e-07 ; 0.314219 -9.263779e-07 0.000000e+00 6.098120e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1227 1253 + C_Lyso_156 OD1_Lyso_159 1 0.000000e+00 7.934566e-07 ; 0.310189 -7.934566e-07 0.000000e+00 4.843950e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1227 1254 + C_Lyso_156 OD2_Lyso_159 1 0.000000e+00 7.934566e-07 ; 0.310189 -7.934566e-07 0.000000e+00 4.843950e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1227 1255 + C_Lyso_156 O_Lyso_159 1 0.000000e+00 9.021644e-07 ; 0.313526 -9.021644e-07 0.000000e+00 2.612705e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1227 1257 + C_Lyso_156 CB_Lyso_160 1 0.000000e+00 4.809527e-06 ; 0.360447 -4.809527e-06 0.000000e+00 1.617250e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1227 1260 O_Lyso_156 O_Lyso_156 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1228 O_Lyso_156 CB_Lyso_157 1 0.000000e+00 2.058118e-06 ; 0.335832 -2.058118e-06 9.999905e-01 9.999990e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1231 O_Lyso_156 OG1_Lyso_157 1 0.000000e+00 1.687456e-06 ; 0.330321 -1.687456e-06 3.040889e-02 7.999720e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1228 1232 @@ -58438,19 +67742,49 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- O_Lyso_156 C_Lyso_157 1 0.000000e+00 1.571122e-05 ; 0.397818 -1.571122e-05 9.994033e-01 9.981280e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1234 O_Lyso_156 O_Lyso_157 1 0.000000e+00 5.960127e-05 ; 0.444568 -5.960127e-05 9.959607e-01 9.606554e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1235 O_Lyso_156 N_Lyso_158 1 0.000000e+00 9.598763e-06 ; 0.381813 -9.598763e-06 5.847845e-03 8.395194e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1228 1236 - O_Lyso_156 O_Lyso_158 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1249 - O_Lyso_156 OD1_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1254 - O_Lyso_156 OD2_Lyso_159 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1255 - O_Lyso_156 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1257 + O_Lyso_156 CA_Lyso_158 1 0.000000e+00 5.116741e-06 ; 0.362312 -5.116741e-06 0.000000e+00 6.746733e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1237 + O_Lyso_156 CB_Lyso_158 1 0.000000e+00 2.654400e-06 ; 0.343029 -2.654400e-06 0.000000e+00 2.448342e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1228 1238 + O_Lyso_156 CG_Lyso_158 1 0.000000e+00 8.782720e-07 ; 0.312826 -8.782720e-07 0.000000e+00 1.136639e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1239 + O_Lyso_156 CD1_Lyso_158 1 0.000000e+00 2.751234e-06 ; 0.344055 -2.751234e-06 0.000000e+00 1.898340e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1240 + O_Lyso_156 CD2_Lyso_158 1 0.000000e+00 1.113796e-06 ; 0.319081 -1.113796e-06 0.000000e+00 7.425445e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1241 + O_Lyso_156 NE1_Lyso_158 1 0.000000e+00 1.100669e-06 ; 0.318766 -1.100669e-06 0.000000e+00 1.155178e-01 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1228 1242 + O_Lyso_156 CE2_Lyso_158 1 0.000000e+00 1.025688e-06 ; 0.316897 -1.025688e-06 0.000000e+00 6.941879e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1243 + O_Lyso_156 CE3_Lyso_158 1 0.000000e+00 1.838439e-06 ; 0.332688 -1.838439e-06 0.000000e+00 5.411765e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1244 + O_Lyso_156 CZ2_Lyso_158 1 0.000000e+00 7.473406e-07 ; 0.308645 -7.473406e-07 0.000000e+00 2.712791e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1245 + O_Lyso_156 CZ3_Lyso_158 1 0.000000e+00 1.731639e-06 ; 0.331033 -1.731639e-06 0.000000e+00 3.157158e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1246 + O_Lyso_156 CH2_Lyso_158 1 0.000000e+00 7.765856e-07 ; 0.309634 -7.765856e-07 0.000000e+00 1.866239e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1247 + O_Lyso_156 C_Lyso_158 1 0.000000e+00 5.634569e-07 ; 0.301466 -5.634569e-07 0.000000e+00 5.100299e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1248 + O_Lyso_156 O_Lyso_158 1 0.000000e+00 7.525498e-06 ; 0.374149 -7.525498e-06 0.000000e+00 1.484075e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1249 + O_Lyso_156 N_Lyso_159 1 0.000000e+00 3.503695e-07 ; 0.289764 -3.503695e-07 0.000000e+00 1.625316e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1228 1250 + O_Lyso_156 CA_Lyso_159 1 0.000000e+00 2.623770e-06 ; 0.342697 -2.623770e-06 0.000000e+00 2.053009e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1251 + O_Lyso_156 CB_Lyso_159 1 0.000000e+00 2.598871e-06 ; 0.342425 -2.598871e-06 0.000000e+00 1.389840e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1228 1252 + O_Lyso_156 CG_Lyso_159 1 0.000000e+00 4.768759e-07 ; 0.297304 -4.768759e-07 0.000000e+00 8.388772e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1253 + O_Lyso_156 OD1_Lyso_159 1 0.000000e+00 5.109884e-06 ; 0.362272 -5.109884e-06 0.000000e+00 2.844918e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1228 1254 + O_Lyso_156 OD2_Lyso_159 1 0.000000e+00 5.109884e-06 ; 0.362272 -5.109884e-06 0.000000e+00 2.844918e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1228 1255 + O_Lyso_156 C_Lyso_159 1 0.000000e+00 8.700761e-07 ; 0.312581 -8.700761e-07 0.000000e+00 2.026912e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1228 1256 + O_Lyso_156 O_Lyso_159 1 0.000000e+00 6.413758e-06 ; 0.369198 -6.413758e-06 0.000000e+00 1.242993e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1228 1257 + O_Lyso_156 CA_Lyso_160 1 0.000000e+00 4.390828e-06 ; 0.357722 -4.390828e-06 0.000000e+00 2.094052e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1228 1259 + O_Lyso_156 CB_Lyso_160 1 0.000000e+00 1.619333e-06 ; 0.329189 -1.619333e-06 0.000000e+00 2.379767e-03 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1228 1260 O_Lyso_156 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1262 O_Lyso_156 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1228 1274 O_Lyso_156 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1283 O_Lyso_156 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1228 1284 N_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.492736e-05 ; 0.413418 -2.492736e-05 9.999870e-01 9.999432e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1229 1237 - N_Lyso_157 CG_Lyso_159 1 0.000000e+00 2.026879e-06 ; 0.335405 -2.026879e-06 1.518225e-04 1.277155e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1253 + N_Lyso_157 CB_Lyso_158 1 0.000000e+00 3.157038e-06 ; 0.348022 -3.157038e-06 0.000000e+00 2.448982e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1229 1238 + N_Lyso_157 CG_Lyso_158 1 0.000000e+00 7.315499e-07 ; 0.308097 -7.315499e-07 0.000000e+00 2.238014e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1239 + N_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.212012e-06 ; 0.321336 -1.212012e-06 0.000000e+00 6.641312e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1240 + N_Lyso_157 CD2_Lyso_158 1 0.000000e+00 5.543031e-07 ; 0.301055 -5.543031e-07 0.000000e+00 9.074545e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1241 + N_Lyso_157 NE1_Lyso_158 1 0.000000e+00 4.367850e-07 ; 0.295136 -4.367850e-07 0.000000e+00 6.421220e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1229 1242 + N_Lyso_157 CE2_Lyso_158 1 0.000000e+00 1.542067e-06 ; 0.327850 -1.542067e-06 0.000000e+00 1.669287e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1243 + N_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.136272e-06 ; 0.319612 -1.136272e-06 0.000000e+00 1.520640e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1244 + N_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.777299e-06 ; 0.331752 -1.777299e-06 0.000000e+00 4.631402e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1246 + N_Lyso_157 C_Lyso_158 1 0.000000e+00 8.986318e-07 ; 0.313424 -8.986318e-07 0.000000e+00 4.938517e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1229 1248 + N_Lyso_157 O_Lyso_158 1 0.000000e+00 2.317613e-07 ; 0.279954 -2.317613e-07 0.000000e+00 1.942187e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1229 1249 + N_Lyso_157 N_Lyso_159 1 0.000000e+00 2.793167e-07 ; 0.284342 -2.793167e-07 0.000000e+00 7.128705e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1229 1250 + N_Lyso_157 CA_Lyso_159 1 0.000000e+00 8.737334e-06 ; 0.378833 -8.737334e-06 0.000000e+00 3.932070e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1229 1251 + N_Lyso_157 CB_Lyso_159 1 0.000000e+00 3.863763e-06 ; 0.353930 -3.863763e-06 0.000000e+00 2.012310e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1229 1252 N_Lyso_157 OD1_Lyso_159 1 6.362449e-04 1.364096e-06 ; 0.359090 7.418973e-02 6.264130e-03 1.502655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1229 1254 N_Lyso_157 OD2_Lyso_159 1 6.362449e-04 1.364096e-06 ; 0.359090 7.418973e-02 6.264130e-03 1.502655e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1229 1255 - N_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.285714e-06 ; 0.349183 -3.285714e-06 3.947850e-04 4.842800e-04 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1229 1260 CA_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.388747e-05 ; 0.433373 -4.388747e-05 9.999984e-01 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1230 1238 CA_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.287545e-05 ; 0.391273 -1.287545e-05 9.990798e-01 6.102234e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1239 CA_Lyso_157 CD1_Lyso_158 1 0.000000e+00 3.219791e-05 ; 0.422330 -3.219791e-05 9.405105e-01 4.918169e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1240 @@ -58458,6 +67792,9 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CA_Lyso_157 NE1_Lyso_158 1 0.000000e+00 2.006882e-05 ; 0.406016 -2.006882e-05 9.661945e-02 1.197736e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1230 1242 CA_Lyso_157 CE2_Lyso_158 1 0.000000e+00 5.077597e-05 ; 0.438670 -5.077597e-05 2.851410e-02 5.811353e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1243 CA_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.835201e-04 ; 0.488248 -1.835201e-04 2.930865e-02 1.298487e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1244 + CA_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 3.678508e-06 ; 0.352484 -3.678508e-06 0.000000e+00 5.879315e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1245 + CA_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 9.026580e-06 ; 0.379863 -9.026580e-06 0.000000e+00 4.693946e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1246 + CA_Lyso_157 CH2_Lyso_158 1 0.000000e+00 4.188376e-06 ; 0.356317 -4.188376e-06 0.000000e+00 7.396635e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1247 CA_Lyso_157 C_Lyso_158 1 0.000000e+00 1.393173e-05 ; 0.393853 -1.393173e-05 9.999914e-01 1.000000e+00 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1248 CA_Lyso_157 O_Lyso_158 1 0.000000e+00 3.975005e-06 ; 0.354768 -3.975005e-06 3.809455e-03 6.535115e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1249 CA_Lyso_157 N_Lyso_159 1 0.000000e+00 2.906116e-06 ; 0.345628 -2.906116e-06 9.999794e-01 4.722358e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1230 1250 @@ -58466,18 +67803,23 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CA_Lyso_157 CG_Lyso_159 1 4.688023e-03 3.826440e-05 ; 0.448712 1.435901e-01 6.646949e-01 4.194146e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1253 CA_Lyso_157 OD1_Lyso_159 1 1.224503e-03 3.078508e-06 ; 0.368748 1.217642e-01 2.836940e-01 2.724396e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1230 1254 CA_Lyso_157 OD2_Lyso_159 1 1.224503e-03 3.078508e-06 ; 0.368748 1.217642e-01 2.836940e-01 2.724396e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1230 1255 - CA_Lyso_157 C_Lyso_159 1 0.000000e+00 1.416186e-05 ; 0.394391 -1.416186e-05 2.650500e-05 2.159459e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1256 + CA_Lyso_157 C_Lyso_159 1 0.000000e+00 6.190733e-06 ; 0.368111 -6.190733e-06 2.650500e-05 2.159459e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1230 1256 + CA_Lyso_157 O_Lyso_159 1 0.000000e+00 2.544344e-06 ; 0.341820 -2.544344e-06 0.000000e+00 3.447219e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1257 CA_Lyso_157 N_Lyso_160 1 0.000000e+00 8.220003e-06 ; 0.376911 -8.220003e-06 3.154665e-03 5.506747e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1230 1258 CA_Lyso_157 CA_Lyso_160 1 0.000000e+00 1.988141e-05 ; 0.405699 -1.988141e-05 4.374560e-03 1.673707e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1230 1259 CA_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.007761e-05 ; 0.383366 -1.007761e-05 4.180275e-03 1.469006e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1230 1260 - CA_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.896396e-05 ; 0.429097 -3.896396e-05 3.311425e-04 1.185922e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1230 1280 - CA_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.579163e-05 ; 0.397987 -1.579163e-05 3.635700e-04 9.540500e-04 0.005541 0.001441 1.304580e-05 0.567968 True md_ensemble 1230 1281 + CA_Lyso_157 O_Lyso_160 1 0.000000e+00 4.270398e-06 ; 0.356894 -4.270398e-06 0.000000e+00 1.732215e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1230 1262 CB_Lyso_157 CA_Lyso_158 1 0.000000e+00 2.952871e-05 ; 0.419296 -2.952871e-05 9.999994e-01 9.999952e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1237 CB_Lyso_157 CB_Lyso_158 1 0.000000e+00 2.486347e-05 ; 0.413330 -2.486347e-05 9.998660e-01 9.287723e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1238 CB_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.912990e-05 ; 0.429249 -3.912990e-05 1.221839e-01 1.093319e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1239 CB_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.148573e-04 ; 0.469548 -1.148573e-04 9.694159e-02 1.336073e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1240 - CB_Lyso_157 CD2_Lyso_158 1 0.000000e+00 2.610000e-05 ; 0.415005 -2.610000e-05 3.225000e-07 4.958695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1241 - CB_Lyso_157 NE1_Lyso_158 1 0.000000e+00 8.652268e-06 ; 0.378525 -8.652268e-06 4.323800e-04 4.542639e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1231 1242 + CB_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.333224e-06 ; 0.380922 -9.333224e-06 3.225000e-07 4.958695e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1241 + CB_Lyso_157 NE1_Lyso_158 1 0.000000e+00 6.823976e-06 ; 0.371110 -6.823976e-06 4.323800e-04 4.542639e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1231 1242 + CB_Lyso_157 CE2_Lyso_158 1 0.000000e+00 7.570130e-06 ; 0.374333 -7.570130e-06 0.000000e+00 2.592417e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1243 + CB_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.307029e-05 ; 0.391763 -1.307029e-05 0.000000e+00 5.011760e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1244 + CB_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 4.714440e-06 ; 0.359848 -4.714440e-06 0.000000e+00 7.232310e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1245 + CB_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.003343e-05 ; 0.383225 -1.003343e-05 0.000000e+00 2.014646e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1246 + CB_Lyso_157 CH2_Lyso_158 1 0.000000e+00 4.789573e-06 ; 0.360323 -4.789573e-06 0.000000e+00 6.346330e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1247 CB_Lyso_157 C_Lyso_158 1 0.000000e+00 7.249203e-06 ; 0.372985 -7.249203e-06 9.999886e-01 7.365449e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1248 CB_Lyso_157 O_Lyso_158 1 0.000000e+00 3.065266e-05 ; 0.420603 -3.065266e-05 6.903152e-03 3.295506e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1249 CB_Lyso_157 N_Lyso_159 1 8.516238e-04 2.059153e-06 ; 0.366359 8.805359e-02 9.999878e-01 1.837102e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1231 1250 @@ -58487,48 +67829,96 @@ CG2_Lyso_155 CB_Lyso_160 1 0.000000e+00 9.134057e-06 ; 0.380238 -9.134057e- CB_Lyso_157 OD1_Lyso_159 1 4.527021e-04 3.596959e-07 ; 0.304336 1.424392e-01 6.448624e-01 4.160126e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1231 1254 CB_Lyso_157 OD2_Lyso_159 1 4.527021e-04 3.596959e-07 ; 0.304336 1.424392e-01 6.448624e-01 4.160126e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1231 1255 CB_Lyso_157 C_Lyso_159 1 0.000000e+00 6.412234e-06 ; 0.369191 -6.412234e-06 3.915247e-03 4.364550e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1256 + CB_Lyso_157 O_Lyso_159 1 0.000000e+00 5.146633e-06 ; 0.362488 -5.146633e-06 0.000000e+00 5.515413e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1257 CB_Lyso_157 N_Lyso_160 1 0.000000e+00 2.752656e-06 ; 0.344069 -2.752656e-06 1.938380e-03 7.974557e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1231 1258 CB_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.730732e-05 ; 0.427546 -3.730732e-05 2.372860e-03 2.792251e-02 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1259 CB_Lyso_157 CB_Lyso_160 1 0.000000e+00 2.519037e-05 ; 0.413780 -2.519037e-05 1.467212e-03 2.086414e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1231 1260 + CB_Lyso_157 C_Lyso_160 1 0.000000e+00 1.360383e-05 ; 0.393072 -1.360383e-05 0.000000e+00 1.900165e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1261 + CB_Lyso_157 O_Lyso_160 1 0.000000e+00 4.500238e-06 ; 0.358456 -4.500238e-06 0.000000e+00 2.487905e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1231 1262 + CB_Lyso_157 CA_Lyso_161 1 0.000000e+00 6.970243e-05 ; 0.450406 -6.970243e-05 0.000000e+00 2.179510e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1264 + CB_Lyso_157 CB_Lyso_161 1 0.000000e+00 3.520208e-05 ; 0.425482 -3.520208e-05 0.000000e+00 2.892412e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1265 + CB_Lyso_157 CD1_Lyso_161 1 0.000000e+00 1.380127e-05 ; 0.393544 -1.380127e-05 0.000000e+00 2.097845e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1267 + CB_Lyso_157 CD2_Lyso_161 1 0.000000e+00 1.380127e-05 ; 0.393544 -1.380127e-05 0.000000e+00 2.097845e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1268 + CB_Lyso_157 CE1_Lyso_161 1 0.000000e+00 1.508973e-05 ; 0.396482 -1.508973e-05 0.000000e+00 4.001932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1269 + CB_Lyso_157 CE2_Lyso_161 1 0.000000e+00 1.508973e-05 ; 0.396482 -1.508973e-05 0.000000e+00 4.001932e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1270 + CB_Lyso_157 CZ_Lyso_161 1 0.000000e+00 1.527138e-05 ; 0.396878 -1.527138e-05 0.000000e+00 4.383427e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1231 1271 + CB_Lyso_157 OH_Lyso_161 1 0.000000e+00 6.852885e-06 ; 0.371241 -6.852885e-06 0.000000e+00 5.152787e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1231 1272 + CB_Lyso_157 CA_Lyso_162 1 0.000000e+00 6.657132e-05 ; 0.448684 -6.657132e-05 0.000000e+00 1.594585e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1231 1276 + CB_Lyso_157 CD_Lyso_162 1 0.000000e+00 3.422740e-05 ; 0.424487 -3.422740e-05 0.000000e+00 2.367055e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1231 1279 OG1_Lyso_157 O_Lyso_157 1 0.000000e+00 2.400537e-06 ; 0.340167 -2.400537e-06 9.895775e-01 7.578987e-01 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1235 OG1_Lyso_157 N_Lyso_158 1 0.000000e+00 9.207709e-07 ; 0.314060 -9.207709e-07 9.987201e-01 6.796981e-01 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1236 OG1_Lyso_157 CA_Lyso_158 1 0.000000e+00 6.690543e-06 ; 0.370500 -6.690543e-06 9.552065e-01 5.069430e-01 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1237 OG1_Lyso_157 CB_Lyso_158 1 0.000000e+00 1.278079e-05 ; 0.391033 -1.278079e-05 1.779247e-02 6.856275e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1238 OG1_Lyso_157 CG_Lyso_158 1 0.000000e+00 7.032224e-07 ; 0.307084 -7.032224e-07 2.091775e-03 2.647487e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1239 OG1_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.697086e-05 ; 0.400383 -1.697086e-05 5.774230e-03 4.255932e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1240 +OG1_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.561877e-07 ; 0.315049 -9.561877e-07 0.000000e+00 1.682234e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1241 +OG1_Lyso_157 NE1_Lyso_158 1 0.000000e+00 9.377928e-07 ; 0.314540 -9.377928e-07 0.000000e+00 2.223188e-02 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1232 1242 +OG1_Lyso_157 CE2_Lyso_158 1 0.000000e+00 8.279265e-07 ; 0.311291 -8.279265e-07 0.000000e+00 1.207422e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1243 +OG1_Lyso_157 CE3_Lyso_158 1 0.000000e+00 2.524340e-06 ; 0.341596 -2.524340e-06 0.000000e+00 1.458492e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1244 +OG1_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 1.321116e-06 ; 0.323652 -1.321116e-06 0.000000e+00 4.021560e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1245 +OG1_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 1.297915e-06 ; 0.323175 -1.297915e-06 0.000000e+00 7.935427e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1246 +OG1_Lyso_157 CH2_Lyso_158 1 0.000000e+00 1.302898e-06 ; 0.323278 -1.302898e-06 0.000000e+00 3.622975e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1247 OG1_Lyso_157 C_Lyso_158 1 9.785565e-04 3.192439e-06 ; 0.385114 7.498755e-02 3.506728e-01 8.283869e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1248 -OG1_Lyso_157 O_Lyso_158 1 0.000000e+00 9.133333e-07 ; 0.313848 -9.133333e-07 2.395000e-06 6.497569e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1249 +OG1_Lyso_157 O_Lyso_158 1 0.000000e+00 5.578628e-07 ; 0.301215 -5.578628e-07 2.395000e-06 6.497569e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1249 OG1_Lyso_157 N_Lyso_159 1 5.095055e-04 3.734087e-07 ; 0.300266 1.738015e-01 8.068845e-01 2.846803e-02 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1250 OG1_Lyso_157 CA_Lyso_159 1 1.749039e-03 4.797592e-06 ; 0.374143 1.594101e-01 8.736377e-01 4.065798e-02 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1251 OG1_Lyso_157 CB_Lyso_159 1 7.447296e-04 7.494291e-07 ; 0.316559 1.850149e-01 9.407089e-01 2.674797e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1252 OG1_Lyso_157 CG_Lyso_159 1 3.289853e-04 1.407529e-07 ; 0.274503 1.922364e-01 7.620205e-01 1.885612e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1253 OG1_Lyso_157 OD1_Lyso_159 1 1.444809e-04 2.765510e-08 ; 0.240064 1.887059e-01 5.937327e-01 1.572464e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1232 1254 OG1_Lyso_157 OD2_Lyso_159 1 1.444809e-04 2.765510e-08 ; 0.240064 1.887059e-01 5.937327e-01 1.572464e-02 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1232 1255 -OG1_Lyso_157 C_Lyso_159 1 0.000000e+00 5.947698e-07 ; 0.302828 -5.947698e-07 1.339542e-03 1.060955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1256 -OG1_Lyso_157 N_Lyso_160 1 0.000000e+00 7.929508e-07 ; 0.310173 -7.929508e-07 5.708100e-04 2.063510e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1258 -OG1_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.796936e-06 ; 0.353416 -3.796936e-06 5.828500e-04 8.360665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1259 -OG1_Lyso_157 CB_Lyso_160 1 0.000000e+00 4.236200e-06 ; 0.356655 -4.236200e-06 6.575875e-04 7.761455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1232 1260 -OG1_Lyso_157 CE_Lyso_162 1 0.000000e+00 3.960151e-06 ; 0.354658 -3.960151e-06 9.068250e-05 1.236407e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1232 1280 -OG1_Lyso_157 NZ_Lyso_162 1 0.000000e+00 1.867422e-06 ; 0.333122 -1.867422e-06 2.246000e-05 1.141340e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1232 1281 +OG1_Lyso_157 C_Lyso_159 1 0.000000e+00 5.820402e-07 ; 0.302282 -5.820402e-07 1.339542e-03 1.060955e-02 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1256 +OG1_Lyso_157 O_Lyso_159 1 0.000000e+00 8.610268e-07 ; 0.312309 -8.610268e-07 0.000000e+00 2.136820e-02 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1232 1257 +OG1_Lyso_157 N_Lyso_160 1 0.000000e+00 6.991497e-07 ; 0.306936 -6.991497e-07 5.708100e-04 2.063510e-03 0.005541 0.001441 6.627671e-07 0.443079 True md_ensemble 1232 1258 +OG1_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.003459e-06 ; 0.346579 -3.003459e-06 5.828500e-04 8.360665e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1232 1259 +OG1_Lyso_157 CB_Lyso_160 1 0.000000e+00 3.987180e-06 ; 0.354859 -3.987180e-06 6.575875e-04 7.761455e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1232 1260 +OG1_Lyso_157 CE1_Lyso_161 1 0.000000e+00 1.145751e-06 ; 0.319834 -1.145751e-06 0.000000e+00 1.472515e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1269 +OG1_Lyso_157 CE2_Lyso_161 1 0.000000e+00 1.145751e-06 ; 0.319834 -1.145751e-06 0.000000e+00 1.472515e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1270 +OG1_Lyso_157 CZ_Lyso_161 1 0.000000e+00 1.159509e-06 ; 0.320152 -1.159509e-06 0.000000e+00 1.593285e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1232 1271 +OG1_Lyso_157 OH_Lyso_161 1 0.000000e+00 5.356243e-07 ; 0.300196 -5.356243e-07 0.000000e+00 2.238180e-03 0.005541 0.001441 5.018430e-07 0.432928 True md_ensemble 1232 1272 CG2_Lyso_157 O_Lyso_157 1 0.000000e+00 3.007983e-05 ; 0.419942 -3.007983e-05 5.304636e-01 9.082904e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1235 CG2_Lyso_157 N_Lyso_158 1 0.000000e+00 1.496538e-05 ; 0.396209 -1.496538e-05 1.000000e+00 9.644771e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1236 CG2_Lyso_157 CA_Lyso_158 1 0.000000e+00 1.588397e-04 ; 0.482407 -1.588397e-04 8.137557e-01 6.432160e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1237 CG2_Lyso_157 CB_Lyso_158 1 0.000000e+00 7.727829e-06 ; 0.374977 -7.727829e-06 4.890040e-03 1.281664e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1238 -CG2_Lyso_157 CD1_Lyso_158 1 0.000000e+00 1.064034e-05 ; 0.385105 -1.064034e-05 3.357675e-04 3.771225e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1240 +CG2_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.330208e-06 ; 0.349574 -3.330208e-06 0.000000e+00 2.889273e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1239 +CG2_Lyso_157 CD1_Lyso_158 1 0.000000e+00 9.588135e-06 ; 0.381778 -9.588135e-06 3.357675e-04 3.771225e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1240 +CG2_Lyso_157 CD2_Lyso_158 1 0.000000e+00 3.602444e-06 ; 0.351871 -3.602444e-06 0.000000e+00 1.681722e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1241 +CG2_Lyso_157 NE1_Lyso_158 1 0.000000e+00 3.115136e-06 ; 0.347635 -3.115136e-06 0.000000e+00 2.116402e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1233 1242 +CG2_Lyso_157 CE2_Lyso_158 1 0.000000e+00 2.883983e-06 ; 0.345408 -2.883983e-06 0.000000e+00 1.385467e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1243 +CG2_Lyso_157 CE3_Lyso_158 1 0.000000e+00 8.215422e-06 ; 0.376894 -8.215422e-06 0.000000e+00 1.609320e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1244 +CG2_Lyso_157 CZ2_Lyso_158 1 0.000000e+00 5.566163e-06 ; 0.364863 -5.566163e-06 0.000000e+00 4.609683e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1245 +CG2_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 3.777072e-06 ; 0.353261 -3.777072e-06 0.000000e+00 8.596017e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1246 +CG2_Lyso_157 CH2_Lyso_158 1 0.000000e+00 5.366750e-06 ; 0.363755 -5.366750e-06 0.000000e+00 3.497702e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1247 CG2_Lyso_157 C_Lyso_158 1 0.000000e+00 2.279937e-05 ; 0.410355 -2.279937e-05 1.937507e-02 2.126827e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1248 +CG2_Lyso_157 O_Lyso_158 1 0.000000e+00 2.866350e-06 ; 0.345232 -2.866350e-06 0.000000e+00 1.320421e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1249 CG2_Lyso_157 N_Lyso_159 1 0.000000e+00 3.860848e-06 ; 0.353908 -3.860848e-06 2.524652e-02 6.529334e-02 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1250 CG2_Lyso_157 CA_Lyso_159 1 0.000000e+00 2.371201e-05 ; 0.411700 -2.371201e-05 6.377025e-02 1.087139e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1251 CG2_Lyso_157 CB_Lyso_159 1 1.576368e-03 8.669150e-06 ; 0.420133 7.166033e-02 2.005601e-01 5.051044e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1252 CG2_Lyso_157 CG_Lyso_159 1 1.484825e-03 4.490145e-06 ; 0.380275 1.227524e-01 4.074473e-01 3.839129e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1253 CG2_Lyso_157 OD1_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e-01 2.710199e-01 2.571318e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1233 1254 CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e-01 2.710199e-01 2.571318e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1233 1255 +CG2_Lyso_157 C_Lyso_159 1 0.000000e+00 3.142274e-06 ; 0.347886 -3.142274e-06 0.000000e+00 2.182205e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1256 +CG2_Lyso_157 O_Lyso_159 1 0.000000e+00 4.328689e-06 ; 0.357297 -4.328689e-06 0.000000e+00 2.839274e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1233 1257 +CG2_Lyso_157 N_Lyso_160 1 0.000000e+00 3.198312e-06 ; 0.348399 -3.198312e-06 0.000000e+00 4.269325e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1233 1258 +CG2_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.099931e-05 ; 0.407553 -2.099931e-05 0.000000e+00 1.405169e-02 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1259 +CG2_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.217070e-05 ; 0.389442 -1.217070e-05 0.000000e+00 1.215079e-02 0.005541 0.001441 8.595562e-06 0.548560 True md_ensemble 1233 1260 +CG2_Lyso_157 CA_Lyso_161 1 0.000000e+00 2.476139e-05 ; 0.413188 -2.476139e-05 0.000000e+00 1.910457e-03 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1233 1264 +CG2_Lyso_157 CB_Lyso_161 1 0.000000e+00 1.240365e-05 ; 0.390058 -1.240365e-05 0.000000e+00 2.380282e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1265 +CG2_Lyso_157 CD1_Lyso_161 1 0.000000e+00 4.885680e-06 ; 0.360920 -4.885680e-06 0.000000e+00 1.797052e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1267 +CG2_Lyso_157 CD2_Lyso_161 1 0.000000e+00 4.885680e-06 ; 0.360920 -4.885680e-06 0.000000e+00 1.797052e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1268 +CG2_Lyso_157 CE1_Lyso_161 1 0.000000e+00 5.387735e-06 ; 0.363874 -5.387735e-06 0.000000e+00 3.600802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1269 +CG2_Lyso_157 CE2_Lyso_161 1 0.000000e+00 5.387735e-06 ; 0.363874 -5.387735e-06 0.000000e+00 3.600802e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1270 +CG2_Lyso_157 CZ_Lyso_161 1 0.000000e+00 5.455050e-06 ; 0.364250 -5.455050e-06 0.000000e+00 3.952480e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1233 1271 +CG2_Lyso_157 OH_Lyso_161 1 0.000000e+00 2.474727e-06 ; 0.341031 -2.474727e-06 0.000000e+00 5.044827e-03 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1233 1272 +CG2_Lyso_157 CD_Lyso_162 1 0.000000e+00 1.229397e-05 ; 0.389769 -1.229397e-05 0.000000e+00 2.236535e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1279 +CG2_Lyso_157 CE_Lyso_162 1 0.000000e+00 1.273875e-05 ; 0.390925 -1.273875e-05 0.000000e+00 2.879265e-03 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1233 1280 +CG2_Lyso_157 NZ_Lyso_162 1 0.000000e+00 5.107151e-06 ; 0.362255 -5.107151e-06 0.000000e+00 2.449847e-03 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1233 1281 C_Lyso_157 CG_Lyso_158 1 0.000000e+00 3.750804e-06 ; 0.353056 -3.750804e-06 1.000000e+00 9.428378e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1239 C_Lyso_157 CD1_Lyso_158 1 0.000000e+00 2.044154e-05 ; 0.406639 -2.044154e-05 9.435206e-01 6.380866e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1240 C_Lyso_157 CD2_Lyso_158 1 0.000000e+00 4.626308e-06 ; 0.359283 -4.626308e-06 9.229272e-01 2.910818e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1241 C_Lyso_157 NE1_Lyso_158 1 0.000000e+00 1.508751e-05 ; 0.396477 -1.508751e-05 1.922615e-02 1.032798e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1234 1242 C_Lyso_157 CE2_Lyso_158 1 0.000000e+00 8.653565e-06 ; 0.378529 -8.653565e-06 2.653972e-02 4.155309e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1243 C_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.186073e-05 ; 0.388606 -1.186073e-05 4.157291e-01 1.453787e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1244 - C_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 2.914362e-06 ; 0.345710 -2.914362e-06 7.510000e-06 7.297932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1246 + C_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 8.264586e-07 ; 0.311245 -8.264586e-07 7.510000e-06 7.297932e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1246 C_Lyso_157 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.934002e-01 8.784552e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1234 1249 C_Lyso_157 N_Lyso_159 1 0.000000e+00 5.883976e-07 ; 0.302556 -5.883976e-07 1.000000e+00 9.493120e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1234 1250 C_Lyso_157 CA_Lyso_159 1 0.000000e+00 5.010053e-06 ; 0.361676 -5.010053e-06 9.999770e-01 7.604715e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1234 1251 @@ -58537,18 +67927,19 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- C_Lyso_157 OD1_Lyso_159 1 2.887979e-04 2.684657e-07 ; 0.312403 7.766748e-02 1.241562e-01 2.785502e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1234 1254 C_Lyso_157 OD2_Lyso_159 1 2.887979e-04 2.684657e-07 ; 0.312403 7.766748e-02 1.241562e-01 2.785502e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1234 1255 C_Lyso_157 C_Lyso_159 1 0.000000e+00 1.117488e-06 ; 0.319169 -1.117488e-06 3.414820e-03 3.553811e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1234 1256 + C_Lyso_157 O_Lyso_159 1 0.000000e+00 5.150886e-07 ; 0.299220 -5.150886e-07 0.000000e+00 3.235958e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1234 1257 C_Lyso_157 N_Lyso_160 1 0.000000e+00 1.376625e-06 ; 0.324764 -1.376625e-06 7.332090e-03 7.340902e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1234 1258 C_Lyso_157 CA_Lyso_160 1 0.000000e+00 2.004459e-05 ; 0.405975 -2.004459e-05 6.117680e-03 1.013873e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1234 1259 C_Lyso_157 CB_Lyso_160 1 0.000000e+00 5.975155e-06 ; 0.367025 -5.975155e-06 5.817402e-03 8.430607e-03 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1234 1260 - C_Lyso_157 CE_Lyso_162 1 0.000000e+00 1.063026e-05 ; 0.385075 -1.063026e-05 1.703500e-05 1.999725e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1234 1280 O_Lyso_157 O_Lyso_157 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1235 O_Lyso_157 CB_Lyso_158 1 0.000000e+00 4.031312e-05 ; 0.430316 -4.031312e-05 1.000000e+00 9.999574e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1235 1238 O_Lyso_157 CG_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 4.170145e-01 3.925315e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1239 O_Lyso_157 CD1_Lyso_158 1 0.000000e+00 2.987087e-06 ; 0.346421 -2.987087e-06 5.301087e-03 2.862722e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1240 O_Lyso_157 CD2_Lyso_158 1 0.000000e+00 9.943960e-06 ; 0.382939 -9.943960e-06 1.541857e-01 8.246298e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1241 - O_Lyso_157 CE2_Lyso_158 1 0.000000e+00 7.900629e-07 ; 0.310079 -7.900629e-07 2.127500e-04 1.989238e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1243 + O_Lyso_157 NE1_Lyso_158 1 0.000000e+00 4.815143e-07 ; 0.297544 -4.815143e-07 0.000000e+00 4.072888e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1235 1242 + O_Lyso_157 CE2_Lyso_158 1 0.000000e+00 5.482813e-07 ; 0.300781 -5.482813e-07 2.127500e-04 1.989238e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1243 O_Lyso_157 CE3_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.644622e-01 7.685515e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1244 - O_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 7.069690e-07 ; 0.307220 -7.069690e-07 7.300250e-05 7.754720e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1246 + O_Lyso_157 CZ3_Lyso_158 1 0.000000e+00 3.299917e-07 ; 0.288320 -3.299917e-07 7.300250e-05 7.754720e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1246 O_Lyso_157 C_Lyso_158 1 0.000000e+00 1.450777e-06 ; 0.326187 -1.450777e-06 9.999789e-01 9.793547e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1248 O_Lyso_157 O_Lyso_158 1 0.000000e+00 5.341657e-05 ; 0.440527 -5.341657e-05 9.982515e-01 8.520411e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1249 O_Lyso_157 N_Lyso_159 1 0.000000e+00 5.818190e-07 ; 0.302273 -5.818190e-07 9.995029e-01 5.868059e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1235 1250 @@ -58558,11 +67949,11 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- O_Lyso_157 OD1_Lyso_159 1 0.000000e+00 1.278662e-06 ; 0.322772 -1.278662e-06 1.399183e-01 1.981949e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1235 1254 O_Lyso_157 OD2_Lyso_159 1 0.000000e+00 1.278662e-06 ; 0.322772 -1.278662e-06 1.399183e-01 1.981949e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1235 1255 O_Lyso_157 C_Lyso_159 1 0.000000e+00 3.172730e-07 ; 0.287377 -3.172730e-07 4.530827e-03 2.009608e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1235 1256 - O_Lyso_157 O_Lyso_159 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1257 + O_Lyso_157 O_Lyso_159 1 0.000000e+00 8.289399e-06 ; 0.377176 -8.289399e-06 0.000000e+00 7.007714e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1257 O_Lyso_157 N_Lyso_160 1 2.715255e-04 2.431645e-07 ; 0.310467 7.579859e-02 3.259971e-02 7.581707e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1235 1258 O_Lyso_157 CA_Lyso_160 1 0.000000e+00 3.725763e-06 ; 0.352859 -3.725763e-06 1.498745e-02 1.142722e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1235 1259 O_Lyso_157 CB_Lyso_160 1 0.000000e+00 1.214345e-06 ; 0.321387 -1.214345e-06 1.220993e-02 1.110138e-02 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1235 1260 - O_Lyso_157 O_Lyso_160 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1262 + O_Lyso_157 O_Lyso_160 1 0.000000e+00 3.572954e-06 ; 0.351630 -3.572954e-06 0.000000e+00 5.026742e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1235 1262 O_Lyso_157 O_Lyso_161 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 True basic 1235 1274 O_Lyso_157 O1_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1235 1283 O_Lyso_157 O2_Lyso_162 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1235 1284 @@ -58571,16 +67962,17 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- N_Lyso_158 NE1_Lyso_158 1 0.000000e+00 1.985420e-06 ; 0.334827 -1.985420e-06 4.580773e-01 3.339646e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1236 1242 N_Lyso_158 CE2_Lyso_158 1 0.000000e+00 2.667331e-06 ; 0.343168 -2.667331e-06 2.311974e-01 1.733914e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1243 N_Lyso_158 CE3_Lyso_158 1 0.000000e+00 2.330106e-05 ; 0.411100 -2.330106e-05 8.098165e-01 2.900809e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1244 + N_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 7.841270e-07 ; 0.309884 -7.841270e-07 0.000000e+00 2.660837e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1246 N_Lyso_158 CA_Lyso_159 1 0.000000e+00 4.931740e-06 ; 0.361202 -4.931740e-06 1.000000e+00 9.999702e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1251 N_Lyso_158 CB_Lyso_159 1 2.053984e-03 1.369710e-05 ; 0.433849 7.700267e-02 8.369659e-01 1.901948e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1252 N_Lyso_158 CG_Lyso_159 1 1.821094e-03 8.057218e-06 ; 0.405175 1.029011e-01 2.789367e-01 3.850919e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1253 N_Lyso_158 OD1_Lyso_159 1 6.297059e-04 8.869597e-07 ; 0.334807 1.117665e-01 1.784512e-01 2.077256e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1236 1254 N_Lyso_158 OD2_Lyso_159 1 6.297059e-04 8.869597e-07 ; 0.334807 1.117665e-01 1.784512e-01 2.077256e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1236 1255 - N_Lyso_158 C_Lyso_159 1 0.000000e+00 1.581949e-06 ; 0.328548 -1.581949e-06 8.922500e-05 5.771574e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1256 + N_Lyso_158 C_Lyso_159 1 0.000000e+00 9.406878e-07 ; 0.314621 -9.406878e-07 8.922500e-05 5.771574e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1236 1256 + N_Lyso_158 O_Lyso_159 1 0.000000e+00 2.624622e-07 ; 0.282871 -2.624622e-07 0.000000e+00 2.649305e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1236 1257 N_Lyso_158 N_Lyso_160 1 0.000000e+00 3.132266e-07 ; 0.287070 -3.132266e-07 1.706485e-03 1.014442e-02 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1236 1258 - N_Lyso_158 CA_Lyso_160 1 0.000000e+00 3.213337e-06 ; 0.348535 -3.213337e-06 5.680775e-04 5.973485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1259 - N_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.318476e-06 ; 0.357227 -4.318476e-06 6.318500e-05 2.708387e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1236 1260 - N_Lyso_158 CD_Lyso_162 1 0.000000e+00 3.886086e-06 ; 0.354100 -3.886086e-06 9.915400e-04 6.720000e-05 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1279 + N_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.135695e-06 ; 0.336869 -2.135695e-06 5.680775e-04 5.973485e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1236 1259 + N_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.007511e-06 ; 0.346618 -3.007511e-06 6.318500e-05 2.708387e-03 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1236 1260 N_Lyso_158 CE_Lyso_162 1 3.089087e-03 1.835242e-05 ; 0.425576 1.299891e-01 1.757699e-02 1.275975e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1236 1280 CA_Lyso_158 NE1_Lyso_158 1 0.000000e+00 2.188625e-05 ; 0.408960 -2.188625e-05 9.999964e-01 9.999987e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1237 1242 CA_Lyso_158 CE2_Lyso_158 1 0.000000e+00 1.232466e-05 ; 0.389850 -1.232466e-05 9.999574e-01 9.999968e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1243 @@ -58598,6 +67990,7 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CA_Lyso_158 CA_Lyso_160 1 0.000000e+00 4.219712e-05 ; 0.431957 -4.219712e-05 9.998714e-01 4.960873e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1237 1259 CA_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.796539e-05 ; 0.428169 -3.796539e-05 1.813621e-01 1.335320e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1237 1260 CA_Lyso_158 C_Lyso_160 1 5.508089e-03 8.120374e-05 ; 0.495179 9.340411e-02 1.318099e-01 2.184603e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1261 + CA_Lyso_158 O_Lyso_160 1 0.000000e+00 2.591100e-06 ; 0.342340 -2.591100e-06 0.000000e+00 3.096775e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1237 1262 CA_Lyso_158 N_Lyso_161 1 8.396471e-03 6.055731e-05 ; 0.439553 2.910496e-01 9.457008e-01 3.495107e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1237 1263 CA_Lyso_158 CA_Lyso_161 1 1.531492e-02 2.326782e-04 ; 0.497668 2.520078e-01 9.976477e-01 7.815470e-03 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1237 1264 CA_Lyso_158 CB_Lyso_161 1 9.803408e-03 9.341860e-05 ; 0.460443 2.571940e-01 9.937486e-01 7.045530e-03 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1237 1265 @@ -58606,6 +67999,8 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CA_Lyso_158 CD2_Lyso_161 1 7.261998e-03 4.531335e-05 ; 0.429070 2.909552e-01 6.024908e-01 2.230725e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1268 CA_Lyso_158 CE1_Lyso_161 1 5.659631e-03 4.950497e-05 ; 0.453917 1.617586e-01 7.153874e-02 3.182212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1269 CA_Lyso_158 CE2_Lyso_161 1 5.659631e-03 4.950497e-05 ; 0.453917 1.617586e-01 7.153874e-02 3.182212e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1270 + CA_Lyso_158 CZ_Lyso_161 1 0.000000e+00 1.402811e-05 ; 0.394079 -1.402811e-05 0.000000e+00 2.350480e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1271 + CA_Lyso_158 OH_Lyso_161 1 0.000000e+00 5.997361e-06 ; 0.367139 -5.997361e-06 0.000000e+00 1.941925e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1237 1272 CA_Lyso_158 C_Lyso_161 1 1.228388e-02 1.503331e-04 ; 0.480050 2.509320e-01 1.801613e-01 6.706100e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1237 1273 CA_Lyso_158 O_Lyso_161 1 2.743339e-03 8.935832e-06 ; 0.385013 2.105543e-01 8.283723e-02 1.268025e-03 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1237 1274 CA_Lyso_158 N_Lyso_162 1 8.203058e-03 6.718792e-05 ; 0.448972 2.503805e-01 1.782592e-01 2.499500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1237 1275 @@ -58627,8 +68022,12 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CB_Lyso_158 OD1_Lyso_159 1 0.000000e+00 8.528489e-06 ; 0.378070 -8.528489e-06 1.850800e-02 4.045707e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1238 1254 CB_Lyso_158 OD2_Lyso_159 1 0.000000e+00 8.528489e-06 ; 0.378070 -8.528489e-06 1.850800e-02 4.045707e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1238 1255 CB_Lyso_158 C_Lyso_159 1 0.000000e+00 1.256301e-04 ; 0.473069 -1.256301e-04 8.877767e-03 6.536676e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1256 - CB_Lyso_158 N_Lyso_160 1 0.000000e+00 4.486196e-06 ; 0.358363 -4.486196e-06 2.627425e-04 1.153430e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1258 + CB_Lyso_158 O_Lyso_159 1 0.000000e+00 2.051989e-06 ; 0.335749 -2.051989e-06 0.000000e+00 3.026657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1257 + CB_Lyso_158 N_Lyso_160 1 0.000000e+00 3.529971e-06 ; 0.351275 -3.529971e-06 2.627425e-04 1.153430e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1258 CB_Lyso_158 CA_Lyso_160 1 0.000000e+00 2.408493e-05 ; 0.412236 -2.408493e-05 3.650502e-03 1.607569e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1238 1259 + CB_Lyso_158 CB_Lyso_160 1 0.000000e+00 1.099889e-05 ; 0.386170 -1.099889e-05 0.000000e+00 8.585044e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1238 1260 + CB_Lyso_158 C_Lyso_160 1 0.000000e+00 3.544588e-06 ; 0.351396 -3.544588e-06 0.000000e+00 2.467032e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1261 + CB_Lyso_158 O_Lyso_160 1 0.000000e+00 3.506629e-06 ; 0.351081 -3.506629e-06 0.000000e+00 3.303231e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1262 CB_Lyso_158 N_Lyso_161 1 4.750283e-03 3.388853e-05 ; 0.438755 1.664662e-01 7.926236e-02 3.220427e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1263 CB_Lyso_158 CA_Lyso_161 1 1.310572e-02 1.905028e-04 ; 0.494015 2.254035e-01 7.825407e-01 1.022860e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1238 1264 CB_Lyso_158 CB_Lyso_161 1 6.723998e-03 4.603690e-05 ; 0.435759 2.455213e-01 8.662540e-01 7.688312e-03 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1238 1265 @@ -58637,6 +68036,8 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CB_Lyso_158 CD2_Lyso_161 1 2.993037e-03 1.160687e-05 ; 0.396370 1.929519e-01 1.524449e-01 3.720655e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1268 CB_Lyso_158 CE1_Lyso_161 1 3.300865e-03 2.489418e-05 ; 0.442838 1.094203e-01 3.490701e-02 4.250995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1269 CB_Lyso_158 CE2_Lyso_161 1 3.300865e-03 2.489418e-05 ; 0.442838 1.094203e-01 3.490701e-02 4.250995e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1270 + CB_Lyso_158 CZ_Lyso_161 1 0.000000e+00 7.341513e-06 ; 0.373378 -7.341513e-06 0.000000e+00 4.079530e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1271 + CB_Lyso_158 OH_Lyso_161 1 0.000000e+00 3.150629e-06 ; 0.347963 -3.150629e-06 0.000000e+00 3.414955e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1238 1272 CB_Lyso_158 C_Lyso_161 1 7.358158e-03 5.884677e-05 ; 0.447190 2.300147e-01 1.204636e-01 1.284500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1238 1273 CB_Lyso_158 O_Lyso_161 1 1.667515e-03 3.257986e-06 ; 0.353574 2.133686e-01 1.060120e-01 1.746785e-03 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1238 1274 CB_Lyso_158 N_Lyso_162 1 4.504955e-03 2.177235e-05 ; 0.411184 2.330321e-01 1.276650e-01 1.034700e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1238 1275 @@ -58652,41 +68053,136 @@ CG2_Lyso_157 OD2_Lyso_159 1 5.833797e-04 6.951550e-07 ; 0.325603 1.223943e- CG_Lyso_158 CH2_Lyso_158 1 0.000000e+00 4.042446e-06 ; 0.355266 -4.042446e-06 1.000000e+00 9.999985e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1247 CG_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 9.791282e-01 6.961811e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1249 CG_Lyso_158 N_Lyso_159 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 1.803790e-02 8.228752e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1239 1250 + CG_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.452780e-05 ; 0.395230 -1.452780e-05 0.000000e+00 4.711264e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1251 + CG_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.864724e-06 ; 0.353937 -3.864724e-06 0.000000e+00 4.552891e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1252 + CG_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.086574e-06 ; 0.318423 -1.086574e-06 0.000000e+00 1.120520e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1253 + CG_Lyso_158 OD1_Lyso_159 1 0.000000e+00 2.970695e-07 ; 0.285806 -2.970695e-07 0.000000e+00 6.836417e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1254 + CG_Lyso_158 OD2_Lyso_159 1 0.000000e+00 2.970695e-07 ; 0.285806 -2.970695e-07 0.000000e+00 6.836417e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1255 + CG_Lyso_158 C_Lyso_159 1 0.000000e+00 2.054768e-06 ; 0.335787 -2.054768e-06 0.000000e+00 1.418846e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1256 + CG_Lyso_158 O_Lyso_159 1 0.000000e+00 8.182991e-07 ; 0.310987 -8.182991e-07 0.000000e+00 1.288730e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1257 + CG_Lyso_158 N_Lyso_160 1 0.000000e+00 6.312615e-07 ; 0.304334 -6.312615e-07 0.000000e+00 1.217076e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1239 1258 + CG_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.141898e-06 ; 0.372521 -7.141898e-06 0.000000e+00 2.983531e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1259 + CG_Lyso_158 CB_Lyso_160 1 0.000000e+00 2.621910e-06 ; 0.342677 -2.621910e-06 0.000000e+00 2.266167e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1239 1260 + CG_Lyso_158 O_Lyso_160 1 0.000000e+00 9.796505e-07 ; 0.315686 -9.796505e-07 0.000000e+00 4.823165e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1239 1262 CG_Lyso_158 CB_Lyso_161 1 7.144922e-03 6.534087e-05 ; 0.457297 1.953215e-01 8.379469e-02 1.953980e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1265 - CG_Lyso_158 CG_Lyso_161 1 0.000000e+00 3.892210e-06 ; 0.354147 -3.892210e-06 5.547750e-05 4.582075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1266 CG_Lyso_158 CD1_Lyso_161 1 3.556732e-03 2.095458e-05 ; 0.424983 1.509258e-01 2.629735e-02 8.999600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1267 CG_Lyso_158 CD2_Lyso_161 1 3.556732e-03 2.095458e-05 ; 0.424983 1.509258e-01 2.629735e-02 8.999600e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1268 - CG_Lyso_158 CE1_Lyso_161 1 0.000000e+00 3.570948e-06 ; 0.351613 -3.570948e-06 1.245650e-04 1.244220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1269 - CG_Lyso_158 CE2_Lyso_161 1 0.000000e+00 3.570948e-06 ; 0.351613 -3.570948e-06 1.245650e-04 1.244220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1239 1270 - CG_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.430293e-05 ; 0.394717 -1.430293e-05 7.696150e-04 3.016425e-04 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1239 1276 CG_Lyso_158 CB_Lyso_162 1 5.750519e-03 4.882215e-05 ; 0.451667 1.693313e-01 3.747369e-02 2.284975e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1277 CG_Lyso_158 CG_Lyso_162 1 5.079535e-03 3.258927e-05 ; 0.431064 1.979308e-01 6.497279e-02 3.522375e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1278 CG_Lyso_158 CD_Lyso_162 1 3.033308e-03 2.377831e-05 ; 0.445701 9.673688e-02 9.269512e-03 7.810750e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1279 CG_Lyso_158 CE_Lyso_162 1 3.837120e-03 2.443468e-05 ; 0.430527 1.506414e-01 2.615382e-02 1.246570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1239 1280 CG_Lyso_158 NZ_Lyso_162 1 2.500453e-03 1.481450e-05 ; 0.425381 1.055092e-01 1.097405e-02 1.113220e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1239 1281 - CG_Lyso_158 O1_Lyso_162 1 0.000000e+00 8.142940e-07 ; 0.310860 -8.142940e-07 3.496325e-04 4.908750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1283 - CG_Lyso_158 O2_Lyso_162 1 0.000000e+00 8.142940e-07 ; 0.310860 -8.142940e-07 3.496325e-04 4.908750e-05 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1239 1284 CD1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 3.404366e-06 ; 0.350216 -3.404366e-06 9.999968e-01 9.999876e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1246 CD1_Lyso_158 CH2_Lyso_158 1 0.000000e+00 3.573660e-06 ; 0.351636 -3.573660e-06 9.999772e-01 9.999922e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1247 CD1_Lyso_158 C_Lyso_158 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 5.030567e-01 9.654176e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1248 +CD1_Lyso_158 O_Lyso_158 1 0.000000e+00 4.289903e-06 ; 0.357029 -4.289903e-06 0.000000e+00 3.255109e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1249 +CD1_Lyso_158 N_Lyso_159 1 0.000000e+00 4.919811e-06 ; 0.361129 -4.919811e-06 0.000000e+00 4.290634e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1240 1250 +CD1_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.709439e-05 ; 0.400625 -1.709439e-05 0.000000e+00 3.565195e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1251 +CD1_Lyso_158 CB_Lyso_159 1 0.000000e+00 5.394495e-06 ; 0.363912 -5.394495e-06 0.000000e+00 9.781707e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1252 +CD1_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.437052e-06 ; 0.340595 -2.437052e-06 0.000000e+00 2.464480e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1253 +CD1_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.952749e-06 ; 0.334365 -1.952749e-06 0.000000e+00 1.420233e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1240 1254 +CD1_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.952749e-06 ; 0.334365 -1.952749e-06 0.000000e+00 1.420233e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1240 1255 +CD1_Lyso_158 C_Lyso_159 1 0.000000e+00 2.843281e-06 ; 0.344999 -2.843281e-06 0.000000e+00 1.682869e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1256 +CD1_Lyso_158 O_Lyso_159 1 0.000000e+00 2.899825e-06 ; 0.345566 -2.899825e-06 0.000000e+00 1.611781e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1257 +CD1_Lyso_158 N_Lyso_160 1 0.000000e+00 1.369219e-06 ; 0.324618 -1.369219e-06 0.000000e+00 3.179812e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1240 1258 +CD1_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.195781e-05 ; 0.388870 -1.195781e-05 0.000000e+00 7.178628e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1259 +CD1_Lyso_158 CB_Lyso_160 1 0.000000e+00 7.059500e-06 ; 0.372161 -7.059500e-06 0.000000e+00 4.190548e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1240 1260 +CD1_Lyso_158 C_Lyso_160 1 0.000000e+00 3.076222e-06 ; 0.347271 -3.076222e-06 0.000000e+00 4.796362e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1261 +CD1_Lyso_158 O_Lyso_160 1 0.000000e+00 1.884450e-06 ; 0.333374 -1.884450e-06 0.000000e+00 6.745565e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1240 1262 +CD1_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.419213e-05 ; 0.394461 -1.419213e-05 0.000000e+00 2.551900e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1240 1264 +CD1_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.862063e-06 ; 0.371283 -6.862063e-06 0.000000e+00 2.486178e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1265 +CD1_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.651785e-06 ; 0.343001 -2.651785e-06 0.000000e+00 1.647468e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1267 +CD1_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.651785e-06 ; 0.343001 -2.651785e-06 0.000000e+00 1.647468e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1268 +CD1_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.869768e-06 ; 0.345266 -2.869768e-06 0.000000e+00 2.852117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1269 +CD1_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.869768e-06 ; 0.345266 -2.869768e-06 0.000000e+00 2.852117e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1270 +CD1_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.869020e-06 ; 0.345259 -2.869020e-06 0.000000e+00 2.846752e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1240 1271 +CD1_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.285290e-06 ; 0.322911 -1.285290e-06 0.000000e+00 3.275330e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1240 1272 CD1_Lyso_158 CG_Lyso_162 1 3.223824e-03 2.543162e-05 ; 0.446170 1.021665e-01 1.029040e-02 8.529300e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1278 CD1_Lyso_158 CE_Lyso_162 1 0.000000e+00 4.381266e-05 ; 0.433311 -4.381266e-05 7.373012e-03 2.536385e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1240 1280 CD2_Lyso_158 C_Lyso_158 1 0.000000e+00 1.919512e-05 ; 0.404513 -1.919512e-05 9.269525e-01 7.302135e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1248 CD2_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 5.925667e-02 2.127543e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1249 +CD2_Lyso_158 N_Lyso_159 1 0.000000e+00 1.661125e-06 ; 0.329888 -1.661125e-06 0.000000e+00 2.152585e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1241 1250 +CD2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.151099e-05 ; 0.387638 -1.151099e-05 0.000000e+00 1.878458e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1241 1251 +CD2_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.200693e-06 ; 0.348420 -3.200693e-06 0.000000e+00 1.623002e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1252 +CD2_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.076067e-06 ; 0.318166 -1.076067e-06 0.000000e+00 7.874195e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1253 +CD2_Lyso_158 OD1_Lyso_159 1 0.000000e+00 8.032538e-07 ; 0.310507 -8.032538e-07 0.000000e+00 5.330715e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1241 1254 +CD2_Lyso_158 OD2_Lyso_159 1 0.000000e+00 8.032538e-07 ; 0.310507 -8.032538e-07 0.000000e+00 5.330715e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1241 1255 +CD2_Lyso_158 C_Lyso_159 1 0.000000e+00 1.759175e-06 ; 0.331469 -1.759175e-06 0.000000e+00 6.067543e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1256 +CD2_Lyso_158 O_Lyso_159 1 0.000000e+00 1.123464e-06 ; 0.319311 -1.123464e-06 0.000000e+00 8.184796e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1257 +CD2_Lyso_158 N_Lyso_160 1 0.000000e+00 1.815959e-06 ; 0.332347 -1.815959e-06 0.000000e+00 5.477070e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1241 1258 +CD2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.775940e-06 ; 0.375171 -7.775940e-06 0.000000e+00 3.300924e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1241 1259 +CD2_Lyso_158 CB_Lyso_160 1 0.000000e+00 3.573392e-06 ; 0.351633 -3.573392e-06 0.000000e+00 2.635146e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1241 1260 +CD2_Lyso_158 O_Lyso_160 1 0.000000e+00 9.158852e-07 ; 0.313921 -9.158852e-07 0.000000e+00 2.912292e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1262 CD2_Lyso_158 CB_Lyso_161 1 8.876893e-03 7.380370e-05 ; 0.450094 2.669217e-01 2.450681e-01 1.419490e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1265 CD2_Lyso_158 CD1_Lyso_161 1 4.097882e-03 2.091661e-05 ; 0.414943 2.007093e-01 6.854115e-02 7.593075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1267 CD2_Lyso_158 CD2_Lyso_161 1 4.097882e-03 2.091661e-05 ; 0.414943 2.007093e-01 6.854115e-02 7.593075e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1268 CD2_Lyso_158 CE1_Lyso_161 1 3.532828e-03 2.042877e-05 ; 0.423662 1.527365e-01 2.722977e-02 1.248220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1269 CD2_Lyso_158 CE2_Lyso_161 1 3.532828e-03 2.042877e-05 ; 0.423662 1.527365e-01 2.722977e-02 1.248220e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1241 1270 -CD2_Lyso_158 O_Lyso_161 1 0.000000e+00 9.053459e-07 ; 0.313618 -9.053459e-07 7.748850e-04 2.359525e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1241 1274 -CD2_Lyso_158 CB_Lyso_162 1 0.000000e+00 9.772070e-06 ; 0.382383 -9.772070e-06 4.133500e-05 3.210775e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1277 +CD2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.148339e-06 ; 0.319894 -1.148339e-06 0.000000e+00 1.494512e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1241 1272 CD2_Lyso_158 CG_Lyso_162 1 2.943218e-03 2.770635e-05 ; 0.459508 7.816375e-02 6.483982e-03 2.850100e-04 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1278 -CD2_Lyso_158 CE_Lyso_162 1 0.000000e+00 8.658791e-06 ; 0.378548 -8.658791e-06 1.305350e-04 1.267570e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1241 1280 NE1_Lyso_158 CZ3_Lyso_158 1 0.000000e+00 2.325025e-06 ; 0.339262 -2.325025e-06 9.999989e-01 9.999952e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1246 -NE1_Lyso_158 CE_Lyso_162 1 0.000000e+00 9.906303e-06 ; 0.382818 -9.906303e-06 3.060000e-06 3.027400e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1280 +NE1_Lyso_158 C_Lyso_158 1 0.000000e+00 1.781232e-06 ; 0.331813 -1.781232e-06 0.000000e+00 2.876328e-01 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1248 +NE1_Lyso_158 O_Lyso_158 1 0.000000e+00 5.008424e-07 ; 0.298521 -5.008424e-07 0.000000e+00 8.440788e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1249 +NE1_Lyso_158 N_Lyso_159 1 0.000000e+00 9.040368e-07 ; 0.313580 -9.040368e-07 0.000000e+00 1.141577e-01 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1242 1250 +NE1_Lyso_158 CA_Lyso_159 1 0.000000e+00 7.826254e-06 ; 0.375373 -7.826254e-06 0.000000e+00 1.284105e-01 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1251 +NE1_Lyso_158 CB_Lyso_159 1 0.000000e+00 2.650412e-06 ; 0.342986 -2.650412e-06 0.000000e+00 2.184210e-02 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1252 +NE1_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.518649e-06 ; 0.327432 -1.518649e-06 0.000000e+00 8.217477e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1253 +NE1_Lyso_158 OD1_Lyso_159 1 0.000000e+00 7.249680e-07 ; 0.307865 -7.249680e-07 0.000000e+00 6.595180e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 1242 1254 +NE1_Lyso_158 OD2_Lyso_159 1 0.000000e+00 7.249680e-07 ; 0.307865 -7.249680e-07 0.000000e+00 6.595180e-03 0.005541 0.001441 5.096616e-07 0.433486 True md_ensemble 1242 1255 +NE1_Lyso_158 C_Lyso_159 1 0.000000e+00 1.364771e-06 ; 0.324530 -1.364771e-06 0.000000e+00 5.247406e-02 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1256 +NE1_Lyso_158 O_Lyso_159 1 0.000000e+00 1.357644e-06 ; 0.324389 -1.357644e-06 0.000000e+00 9.910420e-02 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1257 +NE1_Lyso_158 N_Lyso_160 1 0.000000e+00 4.397397e-07 ; 0.295302 -4.397397e-07 0.000000e+00 7.665625e-03 0.005541 0.001441 1.148258e-06 0.463843 True md_ensemble 1242 1258 +NE1_Lyso_158 CA_Lyso_160 1 0.000000e+00 8.069817e-06 ; 0.376333 -8.069817e-06 0.000000e+00 4.095257e-02 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1259 +NE1_Lyso_158 CB_Lyso_160 1 0.000000e+00 5.048764e-06 ; 0.361908 -5.048764e-06 0.000000e+00 2.992420e-02 0.005541 0.001441 3.598319e-06 0.510164 True md_ensemble 1242 1260 +NE1_Lyso_158 C_Lyso_160 1 0.000000e+00 2.178647e-06 ; 0.337429 -2.178647e-06 0.000000e+00 2.793260e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1261 +NE1_Lyso_158 O_Lyso_160 1 0.000000e+00 7.373537e-07 ; 0.308300 -7.373537e-07 0.000000e+00 4.414412e-03 0.005541 0.001441 6.296088e-07 0.441188 True md_ensemble 1242 1262 +NE1_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.071304e-05 ; 0.385324 -1.071304e-05 0.000000e+00 2.401267e-03 0.005541 0.001441 9.937288e-06 0.555231 True md_ensemble 1242 1264 +NE1_Lyso_158 CB_Lyso_161 1 0.000000e+00 5.384309e-06 ; 0.363854 -5.384309e-06 0.000000e+00 3.087827e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1265 +NE1_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.133676e-06 ; 0.336843 -2.133676e-06 0.000000e+00 2.407275e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1267 +NE1_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.133676e-06 ; 0.336843 -2.133676e-06 0.000000e+00 2.407275e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1268 +NE1_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.301658e-06 ; 0.338977 -2.301658e-06 0.000000e+00 4.195390e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1269 +NE1_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.301658e-06 ; 0.338977 -2.301658e-06 0.000000e+00 4.195390e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1270 +NE1_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.324506e-06 ; 0.339256 -2.324506e-06 0.000000e+00 4.524662e-03 0.005541 0.001441 1.978471e-06 0.485358 True md_ensemble 1242 1271 +NE1_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.032873e-06 ; 0.317081 -1.032873e-06 0.000000e+00 4.928125e-03 0.005541 0.001441 8.694537e-07 0.453216 True md_ensemble 1242 1272 +NE1_Lyso_158 CD_Lyso_162 1 0.000000e+00 5.168756e-06 ; 0.362618 -5.168756e-06 0.000000e+00 2.304895e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1279 +NE1_Lyso_158 CE_Lyso_162 1 0.000000e+00 5.369741e-06 ; 0.363772 -5.369741e-06 3.060000e-06 3.027400e-03 0.005541 0.001441 4.822483e-06 0.522766 True md_ensemble 1242 1280 +NE1_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.121532e-06 ; 0.336683 -2.121532e-06 0.000000e+00 2.320077e-03 0.005541 0.001441 1.977551e-06 0.485339 True md_ensemble 1242 1281 +CE2_Lyso_158 C_Lyso_158 1 0.000000e+00 2.117501e-06 ; 0.336629 -2.117501e-06 0.000000e+00 1.812512e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1248 +CE2_Lyso_158 O_Lyso_158 1 0.000000e+00 6.045448e-07 ; 0.303239 -6.045448e-07 0.000000e+00 5.359030e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1249 +CE2_Lyso_158 N_Lyso_159 1 0.000000e+00 9.301320e-07 ; 0.314325 -9.301320e-07 0.000000e+00 4.410781e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1243 1250 +CE2_Lyso_158 CA_Lyso_159 1 0.000000e+00 8.728934e-06 ; 0.378803 -8.728934e-06 0.000000e+00 6.481493e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1243 1251 +CE2_Lyso_158 CB_Lyso_159 1 0.000000e+00 2.674136e-06 ; 0.343241 -2.674136e-06 0.000000e+00 9.569925e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1252 +CE2_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.995057e-06 ; 0.346498 -2.995057e-06 0.000000e+00 3.909872e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1253 +CE2_Lyso_158 OD1_Lyso_159 1 0.000000e+00 7.484447e-07 ; 0.308683 -7.484447e-07 0.000000e+00 3.119897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1243 1254 +CE2_Lyso_158 OD2_Lyso_159 1 0.000000e+00 7.484447e-07 ; 0.308683 -7.484447e-07 0.000000e+00 3.119897e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1243 1255 +CE2_Lyso_158 C_Lyso_159 1 0.000000e+00 1.422201e-06 ; 0.325647 -1.422201e-06 0.000000e+00 2.861707e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1256 +CE2_Lyso_158 O_Lyso_159 1 0.000000e+00 1.056881e-06 ; 0.317689 -1.056881e-06 0.000000e+00 6.802170e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1257 +CE2_Lyso_158 N_Lyso_160 1 0.000000e+00 1.654690e-06 ; 0.329782 -1.654690e-06 0.000000e+00 2.720915e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1243 1258 +CE2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.820851e-06 ; 0.375351 -7.820851e-06 0.000000e+00 2.975729e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1243 1259 +CE2_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.297587e-06 ; 0.357083 -4.297587e-06 0.000000e+00 2.427038e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1243 1260 +CE2_Lyso_158 O_Lyso_160 1 0.000000e+00 9.010198e-07 ; 0.313493 -9.010198e-07 0.000000e+00 2.589152e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1243 1262 +CE2_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.566429e-06 ; 0.369923 -6.566429e-06 0.000000e+00 1.831947e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1265 +CE2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.798794e-06 ; 0.344546 -2.798794e-06 0.000000e+00 2.385405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1269 +CE2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.798794e-06 ; 0.344546 -2.798794e-06 0.000000e+00 2.385405e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1270 +CE2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.802359e-06 ; 0.344583 -2.802359e-06 0.000000e+00 2.406912e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1243 1271 +CE2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.272505e-06 ; 0.322643 -1.272505e-06 0.000000e+00 3.043997e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1243 1272 +CE2_Lyso_158 CE_Lyso_162 1 0.000000e+00 6.714823e-06 ; 0.370612 -6.714823e-06 0.000000e+00 2.135412e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1243 1280 +CE2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.693891e-06 ; 0.343451 -2.693891e-06 0.000000e+00 1.837500e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1243 1281 CE3_Lyso_158 C_Lyso_158 1 0.000000e+00 1.570995e-05 ; 0.397815 -1.570995e-05 6.728750e-01 3.347428e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1248 CE3_Lyso_158 O_Lyso_158 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 1.717743e-01 1.189699e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1249 -CE3_Lyso_158 N_Lyso_161 1 0.000000e+00 1.676433e-06 ; 0.330141 -1.676433e-06 6.943525e-04 2.691775e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1263 +CE3_Lyso_158 N_Lyso_159 1 0.000000e+00 1.582172e-06 ; 0.328552 -1.582172e-06 0.000000e+00 1.044514e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1250 +CE3_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.222705e-05 ; 0.389592 -1.222705e-05 0.000000e+00 1.080695e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1251 +CE3_Lyso_158 CB_Lyso_159 1 0.000000e+00 5.410249e-06 ; 0.364000 -5.410249e-06 0.000000e+00 2.016231e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1252 +CE3_Lyso_158 CG_Lyso_159 1 0.000000e+00 2.129077e-06 ; 0.336782 -2.129077e-06 0.000000e+00 1.738432e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1253 +CE3_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.527281e-06 ; 0.327587 -1.527281e-06 0.000000e+00 1.247003e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1244 1254 +CE3_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.527281e-06 ; 0.327587 -1.527281e-06 0.000000e+00 1.247003e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1244 1255 +CE3_Lyso_158 C_Lyso_159 1 0.000000e+00 2.053864e-06 ; 0.335774 -2.053864e-06 0.000000e+00 4.308669e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1256 +CE3_Lyso_158 O_Lyso_159 1 0.000000e+00 2.041973e-06 ; 0.335612 -2.041973e-06 0.000000e+00 5.659675e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1257 +CE3_Lyso_158 N_Lyso_160 1 0.000000e+00 6.719098e-07 ; 0.305921 -6.719098e-07 0.000000e+00 1.114293e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1244 1258 +CE3_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.070445e-05 ; 0.385298 -1.070445e-05 0.000000e+00 5.190179e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1259 +CE3_Lyso_158 CB_Lyso_160 1 0.000000e+00 6.175910e-06 ; 0.368037 -6.175910e-06 0.000000e+00 4.395007e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1244 1260 +CE3_Lyso_158 C_Lyso_160 1 0.000000e+00 2.855252e-06 ; 0.345120 -2.855252e-06 0.000000e+00 2.749762e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1261 +CE3_Lyso_158 O_Lyso_160 1 0.000000e+00 1.205427e-06 ; 0.321190 -1.205427e-06 0.000000e+00 5.705665e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1262 CE3_Lyso_158 CA_Lyso_161 1 1.062145e-02 1.191445e-04 ; 0.473131 2.367190e-01 2.698871e-01 2.837447e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1244 1264 CE3_Lyso_158 CB_Lyso_161 1 3.648193e-03 1.152965e-05 ; 0.383080 2.885888e-01 7.705887e-01 2.986030e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1265 CE3_Lyso_158 CG_Lyso_161 1 4.525283e-03 1.651179e-05 ; 0.392366 3.100539e-01 5.620065e-01 9.813350e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1266 @@ -58695,8 +68191,47 @@ CE3_Lyso_158 CD2_Lyso_161 1 2.412231e-03 4.816329e-06 ; 0.354854 3.020380e- CE3_Lyso_158 CE1_Lyso_161 1 1.716070e-03 3.142389e-06 ; 0.349774 2.342881e-01 3.085191e-01 3.398935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1269 CE3_Lyso_158 CE2_Lyso_161 1 1.716070e-03 3.142389e-06 ; 0.349774 2.342881e-01 3.085191e-01 3.398935e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1270 CE3_Lyso_158 CZ_Lyso_161 1 2.531611e-03 1.146598e-05 ; 0.406758 1.397406e-01 4.399759e-02 2.989650e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1244 1271 -CE3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.367283e-06 ; 0.324580 -1.367283e-06 1.147515e-03 4.172485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1244 1272 +CE3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.327546e-06 ; 0.323783 -1.327546e-06 1.147515e-03 4.172485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1244 1272 CE3_Lyso_158 O_Lyso_161 1 8.234790e-04 2.021771e-06 ; 0.367293 8.385195e-02 7.233990e-03 6.123350e-04 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1244 1274 +CE3_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.357606e-06 ; 0.368928 -6.357606e-06 0.000000e+00 1.476510e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1277 +CE3_Lyso_158 CD_Lyso_162 1 0.000000e+00 6.765521e-06 ; 0.370844 -6.765521e-06 0.000000e+00 2.250217e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1279 +CE3_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.059548e-06 ; 0.372161 -7.059548e-06 0.000000e+00 3.048757e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1244 1280 +CE3_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.853748e-06 ; 0.345105 -2.853748e-06 0.000000e+00 2.748537e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1244 1281 +CZ2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.556272e-05 ; 0.397503 -1.556272e-05 0.000000e+00 5.072690e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1251 +CZ2_Lyso_158 CB_Lyso_159 1 0.000000e+00 6.739316e-06 ; 0.370725 -6.739316e-06 0.000000e+00 2.190125e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1252 +CZ2_Lyso_158 C_Lyso_159 1 0.000000e+00 3.077687e-06 ; 0.347284 -3.077687e-06 0.000000e+00 4.814077e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1256 +CZ2_Lyso_158 O_Lyso_159 1 0.000000e+00 7.057167e-07 ; 0.307175 -7.057167e-07 0.000000e+00 2.085999e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1245 1257 +CZ2_Lyso_158 CA_Lyso_160 1 0.000000e+00 7.241608e-06 ; 0.372952 -7.241608e-06 0.000000e+00 1.963396e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1259 +CZ2_Lyso_158 CB_Lyso_160 1 0.000000e+00 4.978697e-06 ; 0.361487 -4.978697e-06 0.000000e+00 1.900125e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1245 1260 +CZ2_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.346273e-05 ; 0.392730 -1.346273e-05 0.000000e+00 1.770412e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1264 +CZ2_Lyso_158 CB_Lyso_161 1 0.000000e+00 6.998220e-06 ; 0.371891 -6.998220e-06 0.000000e+00 2.861617e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1265 +CZ2_Lyso_158 CD1_Lyso_161 1 0.000000e+00 2.788696e-06 ; 0.344443 -2.788696e-06 0.000000e+00 2.325522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1267 +CZ2_Lyso_158 CD2_Lyso_161 1 0.000000e+00 2.788696e-06 ; 0.344443 -2.788696e-06 0.000000e+00 2.325522e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1268 +CZ2_Lyso_158 CE1_Lyso_161 1 0.000000e+00 2.951873e-06 ; 0.346079 -2.951873e-06 0.000000e+00 3.507065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1269 +CZ2_Lyso_158 CE2_Lyso_161 1 0.000000e+00 2.951873e-06 ; 0.346079 -2.951873e-06 0.000000e+00 3.507065e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1270 +CZ2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.994226e-06 ; 0.346490 -2.994226e-06 0.000000e+00 3.901700e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1245 1271 +CZ2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.335910e-06 ; 0.323953 -1.335910e-06 0.000000e+00 4.377292e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1245 1272 +CZ2_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.318888e-05 ; 0.392058 -1.318888e-05 0.000000e+00 1.543327e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1245 1276 +CZ2_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.426919e-06 ; 0.369261 -6.426919e-06 0.000000e+00 1.586097e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1277 +CZ2_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.426612e-06 ; 0.369260 -6.426612e-06 0.000000e+00 1.585595e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1278 +CZ2_Lyso_158 CD_Lyso_162 1 0.000000e+00 6.926870e-06 ; 0.371574 -6.926870e-06 0.000000e+00 2.658302e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1279 +CZ2_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.266671e-06 ; 0.373059 -7.266671e-06 0.000000e+00 3.776040e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1245 1280 +CZ2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.883350e-06 ; 0.345402 -2.883350e-06 0.000000e+00 2.961317e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1245 1281 +CZ3_Lyso_158 C_Lyso_158 1 0.000000e+00 1.184760e-06 ; 0.320727 -1.184760e-06 0.000000e+00 1.803582e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1248 +CZ3_Lyso_158 O_Lyso_158 1 0.000000e+00 4.159288e-07 ; 0.293935 -4.159288e-07 0.000000e+00 1.726493e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1249 +CZ3_Lyso_158 N_Lyso_159 1 0.000000e+00 1.757987e-06 ; 0.331450 -1.757987e-06 0.000000e+00 4.259200e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1246 1250 +CZ3_Lyso_158 CA_Lyso_159 1 0.000000e+00 7.280514e-06 ; 0.373119 -7.280514e-06 0.000000e+00 2.381076e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1251 +CZ3_Lyso_158 CB_Lyso_159 1 0.000000e+00 3.528813e-06 ; 0.351266 -3.528813e-06 0.000000e+00 5.939580e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1252 +CZ3_Lyso_158 CG_Lyso_159 1 0.000000e+00 1.338531e-06 ; 0.324005 -1.338531e-06 0.000000e+00 7.082360e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1253 +CZ3_Lyso_158 OD1_Lyso_159 1 0.000000e+00 5.153948e-07 ; 0.299235 -5.153948e-07 0.000000e+00 5.961638e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1246 1254 +CZ3_Lyso_158 OD2_Lyso_159 1 0.000000e+00 5.153948e-07 ; 0.299235 -5.153948e-07 0.000000e+00 5.961638e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1246 1255 +CZ3_Lyso_158 C_Lyso_159 1 0.000000e+00 1.390431e-06 ; 0.325034 -1.390431e-06 0.000000e+00 1.563066e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1256 +CZ3_Lyso_158 O_Lyso_159 1 0.000000e+00 1.443342e-06 ; 0.326047 -1.443342e-06 0.000000e+00 2.871110e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1257 +CZ3_Lyso_158 N_Lyso_160 1 0.000000e+00 1.740812e-06 ; 0.331179 -1.740812e-06 0.000000e+00 3.953390e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1246 1258 +CZ3_Lyso_158 CA_Lyso_160 1 0.000000e+00 1.274440e-05 ; 0.390940 -1.274440e-05 0.000000e+00 3.803392e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1259 +CZ3_Lyso_158 CB_Lyso_160 1 0.000000e+00 7.271147e-06 ; 0.373079 -7.271147e-06 0.000000e+00 3.564899e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1246 1260 +CZ3_Lyso_158 C_Lyso_160 1 0.000000e+00 2.683751e-06 ; 0.343343 -2.683751e-06 0.000000e+00 1.785540e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1261 +CZ3_Lyso_158 O_Lyso_160 1 0.000000e+00 8.928288e-07 ; 0.313255 -8.928288e-07 0.000000e+00 2.426683e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1246 1262 CZ3_Lyso_158 CA_Lyso_161 1 5.656329e-03 7.234620e-05 ; 0.483593 1.105589e-01 2.756717e-02 3.284390e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1264 CZ3_Lyso_158 CB_Lyso_161 1 4.525142e-03 2.049466e-05 ; 0.406757 2.497835e-01 4.392440e-01 3.591472e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1265 CZ3_Lyso_158 CG_Lyso_161 1 4.303310e-03 1.598766e-05 ; 0.393547 2.895746e-01 3.789626e-01 1.243850e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1266 @@ -58706,9 +68241,28 @@ CZ3_Lyso_158 CE1_Lyso_161 1 2.406593e-03 6.091372e-06 ; 0.369163 2.377006e- CZ3_Lyso_158 CE2_Lyso_161 1 2.406593e-03 6.091372e-06 ; 0.369163 2.377006e-01 3.744080e-01 3.862672e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1270 CZ3_Lyso_158 CZ_Lyso_161 1 2.992988e-03 1.389126e-05 ; 0.408419 1.612161e-01 7.885175e-02 3.544320e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1246 1271 CZ3_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.401316e-05 ; 0.394044 -1.401316e-05 9.570427e-03 5.073997e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1246 1272 -CH2_Lyso_158 CG_Lyso_161 1 0.000000e+00 3.374753e-06 ; 0.349961 -3.374753e-06 2.041375e-04 9.899775e-04 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1266 +CZ3_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.376163e-05 ; 0.393450 -1.376163e-05 0.000000e+00 2.056572e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1246 1276 +CZ3_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.723617e-06 ; 0.370652 -6.723617e-06 0.000000e+00 2.154897e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1277 +CZ3_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.854839e-06 ; 0.371250 -6.854839e-06 0.000000e+00 2.467695e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1278 +CZ3_Lyso_158 CD_Lyso_162 1 0.000000e+00 7.136447e-06 ; 0.372498 -7.136447e-06 0.000000e+00 3.300800e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1279 +CZ3_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.443230e-06 ; 0.373806 -7.443230e-06 0.000000e+00 4.531475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1246 1280 +CZ3_Lyso_158 NZ_Lyso_162 1 0.000000e+00 3.000269e-06 ; 0.346548 -3.000269e-06 0.000000e+00 3.975467e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1246 1281 +CH2_Lyso_158 CA_Lyso_159 1 0.000000e+00 1.446821e-05 ; 0.395095 -1.446821e-05 0.000000e+00 2.930667e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1251 +CH2_Lyso_158 C_Lyso_159 1 0.000000e+00 2.892510e-06 ; 0.345493 -2.892510e-06 0.000000e+00 3.020192e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1256 +CH2_Lyso_158 O_Lyso_159 1 0.000000e+00 7.517165e-07 ; 0.308796 -7.517165e-07 0.000000e+00 1.369182e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1247 1257 +CH2_Lyso_158 CA_Lyso_160 1 0.000000e+00 8.863174e-06 ; 0.379285 -8.863174e-06 0.000000e+00 2.107484e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1259 +CH2_Lyso_158 CB_Lyso_160 1 0.000000e+00 5.301437e-06 ; 0.363384 -5.301437e-06 0.000000e+00 2.150277e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1247 1260 +CH2_Lyso_158 CA_Lyso_161 1 0.000000e+00 1.372192e-05 ; 0.393355 -1.372192e-05 0.000000e+00 2.016037e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1264 CH2_Lyso_158 CD1_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e-02 1.041984e-02 2.171395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1267 CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e-02 1.041984e-02 2.171395e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1268 +CH2_Lyso_158 CZ_Lyso_161 1 0.000000e+00 2.930355e-06 ; 0.345868 -2.930355e-06 0.000000e+00 3.322122e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1247 1271 +CH2_Lyso_158 OH_Lyso_161 1 0.000000e+00 1.325738e-06 ; 0.323746 -1.325738e-06 0.000000e+00 4.129485e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1247 1272 +CH2_Lyso_158 CA_Lyso_162 1 0.000000e+00 1.311142e-05 ; 0.391866 -1.311142e-05 0.000000e+00 1.484547e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1247 1276 +CH2_Lyso_158 CB_Lyso_162 1 0.000000e+00 6.367907e-06 ; 0.368977 -6.367907e-06 0.000000e+00 1.492305e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1277 +CH2_Lyso_158 CG_Lyso_162 1 0.000000e+00 6.520245e-06 ; 0.369705 -6.520245e-06 0.000000e+00 1.746607e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1278 +CH2_Lyso_158 CD_Lyso_162 1 0.000000e+00 7.018547e-06 ; 0.371981 -7.018547e-06 0.000000e+00 2.922335e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1279 +CH2_Lyso_158 CE_Lyso_162 1 0.000000e+00 7.295326e-06 ; 0.373182 -7.295326e-06 0.000000e+00 3.889475e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1247 1280 +CH2_Lyso_158 NZ_Lyso_162 1 0.000000e+00 2.960449e-06 ; 0.346162 -2.960449e-06 0.000000e+00 3.596057e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1247 1281 C_Lyso_158 CG_Lyso_159 1 0.000000e+00 6.172246e-06 ; 0.368019 -6.172246e-06 7.804374e-01 9.290514e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1248 1253 C_Lyso_158 OD1_Lyso_159 1 0.000000e+00 1.359714e-06 ; 0.324430 -1.359714e-06 3.590498e-01 3.500340e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1248 1254 C_Lyso_158 OD2_Lyso_159 1 0.000000e+00 1.359714e-06 ; 0.324430 -1.359714e-06 3.590498e-01 3.500340e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1248 1255 @@ -58717,6 +68271,7 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- C_Lyso_158 CA_Lyso_160 1 0.000000e+00 5.284522e-06 ; 0.363288 -5.284522e-06 9.998813e-01 8.933407e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1248 1259 C_Lyso_158 CB_Lyso_160 1 0.000000e+00 8.513377e-06 ; 0.378015 -8.513377e-06 3.572467e-01 2.549010e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1248 1260 C_Lyso_158 C_Lyso_160 1 3.463662e-03 1.851507e-05 ; 0.418150 1.619891e-01 8.847217e-01 3.918036e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1248 1261 + C_Lyso_158 O_Lyso_160 1 0.000000e+00 5.403518e-07 ; 0.300416 -5.403518e-07 0.000000e+00 3.584428e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1248 1262 C_Lyso_158 N_Lyso_161 1 1.887352e-03 3.362252e-06 ; 0.348174 2.648595e-01 9.926294e-01 6.072442e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1248 1263 C_Lyso_158 CA_Lyso_161 1 6.075728e-03 3.540048e-05 ; 0.424198 2.606919e-01 9.982091e-01 6.616477e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1248 1264 C_Lyso_158 CB_Lyso_161 1 6.134526e-03 3.461770e-05 ; 0.421942 2.717715e-01 9.371724e-01 5.019182e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1248 1265 @@ -58755,6 +68310,7 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- O_Lyso_158 CD2_Lyso_161 1 1.412195e-03 2.272872e-06 ; 0.342331 2.193583e-01 3.133401e-01 4.600918e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1268 O_Lyso_158 CE1_Lyso_161 1 0.000000e+00 8.976980e-07 ; 0.313397 -8.976980e-07 3.012057e-03 5.272025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1269 O_Lyso_158 CE2_Lyso_161 1 0.000000e+00 8.976980e-07 ; 0.313397 -8.976980e-07 3.012057e-03 5.272025e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1270 + O_Lyso_158 CZ_Lyso_161 1 0.000000e+00 9.150367e-07 ; 0.313897 -9.150367e-07 0.000000e+00 2.892807e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1271 O_Lyso_158 C_Lyso_161 1 1.539720e-03 1.764287e-06 ; 0.323485 3.359341e-01 9.387555e-01 1.462717e-03 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1249 1273 O_Lyso_158 O_Lyso_161 1 6.858030e-04 4.858342e-07 ; 0.298571 2.420197e-01 8.903581e-01 8.453043e-03 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1249 1274 O_Lyso_158 N_Lyso_162 1 4.109885e-04 1.396031e-07 ; 0.264146 3.024853e-01 4.858368e-01 2.025625e-04 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1249 1275 @@ -58772,11 +68328,9 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- N_Lyso_159 CA_Lyso_160 1 0.000000e+00 4.287488e-06 ; 0.357013 -4.287488e-06 1.000000e+00 9.999307e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1259 N_Lyso_159 CB_Lyso_160 1 0.000000e+00 3.839608e-06 ; 0.353745 -3.839608e-06 2.355595e-01 1.625202e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1250 1260 N_Lyso_159 C_Lyso_160 1 0.000000e+00 1.822998e-06 ; 0.332454 -1.822998e-06 6.451772e-02 2.126269e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1261 + N_Lyso_159 O_Lyso_160 1 0.000000e+00 1.891520e-07 ; 0.275254 -1.891520e-07 0.000000e+00 1.156559e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1250 1262 N_Lyso_159 N_Lyso_161 1 3.888941e-03 1.318640e-05 ; 0.387599 2.867322e-01 5.286451e-01 2.123007e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1250 1263 N_Lyso_159 CA_Lyso_161 1 1.110195e-02 1.200039e-04 ; 0.470218 2.567693e-01 2.015780e-01 9.118700e-04 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1264 - N_Lyso_159 CB_Lyso_161 1 0.000000e+00 4.892560e-06 ; 0.360962 -4.892560e-06 1.653375e-04 4.354625e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1250 1265 - N_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.589543e-06 ; 0.328680 -1.589543e-06 1.012235e-03 4.000975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1267 - N_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.589543e-06 ; 0.328680 -1.589543e-06 1.012235e-03 4.000975e-04 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1250 1268 N_Lyso_159 O_Lyso_161 1 3.583503e-04 3.569071e-07 ; 0.316015 8.994986e-02 8.134633e-03 8.653250e-05 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1250 1274 N_Lyso_159 N_Lyso_162 1 1.291588e-03 4.815610e-06 ; 0.393781 8.660379e-02 7.627372e-03 0.000000e+00 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1250 1275 N_Lyso_159 CA_Lyso_162 1 7.075345e-03 7.012533e-05 ; 0.463470 1.784680e-01 4.467672e-02 2.968500e-05 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1250 1276 @@ -58793,8 +68347,13 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CA_Lyso_159 N_Lyso_161 1 0.000000e+00 3.793442e-06 ; 0.353389 -3.793442e-06 9.999852e-01 4.107438e-01 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1251 1263 CA_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.038439e-05 ; 0.420295 -3.038439e-05 9.999984e-01 3.942917e-01 0.005541 0.001441 6.555574e-05 0.649759 True md_ensemble 1251 1264 CA_Lyso_159 CB_Lyso_161 1 0.000000e+00 5.712498e-05 ; 0.442998 -5.712498e-05 3.398141e-01 1.233297e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1251 1265 - CA_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.420032e-04 ; 0.477923 -1.420032e-04 6.704033e-03 4.780855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1267 - CA_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.420032e-04 ; 0.477923 -1.420032e-04 6.704033e-03 4.780855e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1268 + CA_Lyso_159 CG_Lyso_161 1 0.000000e+00 6.249776e-06 ; 0.368402 -6.249776e-06 0.000000e+00 2.058004e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1266 + CA_Lyso_159 CD1_Lyso_161 1 0.000000e+00 9.537579e-06 ; 0.381610 -9.537579e-06 0.000000e+00 4.532823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1267 + CA_Lyso_159 CD2_Lyso_161 1 0.000000e+00 9.537579e-06 ; 0.381610 -9.537579e-06 0.000000e+00 4.532823e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1268 + CA_Lyso_159 CE1_Lyso_161 1 0.000000e+00 9.261099e-06 ; 0.380676 -9.261099e-06 0.000000e+00 4.036894e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1269 + CA_Lyso_159 CE2_Lyso_161 1 0.000000e+00 9.261099e-06 ; 0.380676 -9.261099e-06 0.000000e+00 4.036894e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1270 + CA_Lyso_159 CZ_Lyso_161 1 0.000000e+00 7.166191e-06 ; 0.372627 -7.166191e-06 0.000000e+00 2.360197e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1271 + CA_Lyso_159 OH_Lyso_161 1 0.000000e+00 1.999611e-06 ; 0.335026 -1.999611e-06 0.000000e+00 6.481272e-03 0.005541 0.001441 5.735738e-06 0.530376 True md_ensemble 1251 1272 CA_Lyso_159 C_Lyso_161 1 6.399526e-03 7.134165e-05 ; 0.472642 1.435134e-01 4.800659e-01 3.033634e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1251 1273 CA_Lyso_159 O_Lyso_161 1 0.000000e+00 2.254149e-06 ; 0.338388 -2.254149e-06 5.663164e-02 3.785477e-02 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1251 1274 CA_Lyso_159 N_Lyso_162 1 4.645831e-03 2.403142e-05 ; 0.415865 2.245367e-01 4.866703e-01 6.468265e-03 0.005541 0.001441 7.574995e-06 0.542813 True md_ensemble 1251 1275 @@ -58810,9 +68369,20 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CB_Lyso_159 CA_Lyso_160 1 0.000000e+00 2.978996e-05 ; 0.419604 -2.978996e-05 1.000000e+00 1.000000e+00 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1259 CB_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.026883e-05 ; 0.383967 -1.026883e-05 6.973767e-01 3.716793e-01 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1252 1260 CB_Lyso_159 C_Lyso_160 1 0.000000e+00 1.208490e-04 ; 0.471542 -1.208490e-04 9.946475e-03 5.716230e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1261 - CB_Lyso_159 N_Lyso_161 1 0.000000e+00 6.146192e-06 ; 0.367889 -6.146192e-06 1.477250e-05 1.398558e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1263 - CB_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.728635e-05 ; 0.427526 -3.728635e-05 2.323950e-04 1.555782e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1264 - CB_Lyso_159 N_Lyso_162 1 0.000000e+00 2.336682e-06 ; 0.339404 -2.336682e-06 6.960525e-04 8.010820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1275 + CB_Lyso_159 O_Lyso_160 1 0.000000e+00 2.003595e-06 ; 0.335082 -2.003595e-06 0.000000e+00 2.493399e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1252 1262 + CB_Lyso_159 N_Lyso_161 1 0.000000e+00 3.572655e-06 ; 0.351627 -3.572655e-06 1.477250e-05 1.398558e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1263 + CB_Lyso_159 CA_Lyso_161 1 0.000000e+00 2.841414e-05 ; 0.417953 -2.841414e-05 2.323950e-04 1.555782e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1264 + CB_Lyso_159 CB_Lyso_161 1 0.000000e+00 1.299191e-05 ; 0.391567 -1.299191e-05 0.000000e+00 8.061722e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1265 + CB_Lyso_159 CG_Lyso_161 1 0.000000e+00 3.541784e-06 ; 0.351373 -3.541784e-06 0.000000e+00 2.203522e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1266 + CB_Lyso_159 CD1_Lyso_161 1 0.000000e+00 6.736484e-06 ; 0.370712 -6.736484e-06 0.000000e+00 3.699111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1267 + CB_Lyso_159 CD2_Lyso_161 1 0.000000e+00 6.736484e-06 ; 0.370712 -6.736484e-06 0.000000e+00 3.699111e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1268 + CB_Lyso_159 CE1_Lyso_161 1 0.000000e+00 7.028353e-06 ; 0.372024 -7.028353e-06 0.000000e+00 4.153132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1269 + CB_Lyso_159 CE2_Lyso_161 1 0.000000e+00 7.028353e-06 ; 0.372024 -7.028353e-06 0.000000e+00 4.153132e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1270 + CB_Lyso_159 CZ_Lyso_161 1 0.000000e+00 5.780583e-06 ; 0.366014 -5.780583e-06 0.000000e+00 3.481347e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1271 + CB_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.097008e-06 ; 0.347466 -3.097008e-06 0.000000e+00 1.669341e-02 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1252 1272 + CB_Lyso_159 C_Lyso_161 1 0.000000e+00 4.157043e-06 ; 0.356095 -4.157043e-06 0.000000e+00 3.445498e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1252 1273 + CB_Lyso_159 O_Lyso_161 1 0.000000e+00 3.898544e-06 ; 0.354195 -3.898544e-06 0.000000e+00 4.399908e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1252 1274 + CB_Lyso_159 N_Lyso_162 1 0.000000e+00 1.927867e-06 ; 0.334008 -1.927867e-06 6.960525e-04 8.010820e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1252 1275 CB_Lyso_159 CA_Lyso_162 1 0.000000e+00 1.367461e-04 ; 0.476423 -1.367461e-04 3.894569e-02 2.759462e-02 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1252 1276 CB_Lyso_159 CB_Lyso_162 1 3.260710e-03 2.467309e-05 ; 0.443083 1.077311e-01 1.444759e-01 1.817565e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1277 CB_Lyso_159 CG_Lyso_162 1 3.180533e-03 1.946060e-05 ; 0.427671 1.299522e-01 2.016116e-01 1.653898e-02 0.005541 0.001441 1.543890e-05 0.575996 True md_ensemble 1252 1278 @@ -58826,12 +68396,27 @@ CH2_Lyso_158 CD2_Lyso_161 1 2.172299e-03 1.447449e-05 ; 0.433791 8.150347e- CG_Lyso_159 N_Lyso_160 1 0.000000e+00 5.083695e-06 ; 0.362116 -5.083695e-06 6.261010e-01 7.548519e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1253 1258 CG_Lyso_159 CA_Lyso_160 1 0.000000e+00 2.002462e-05 ; 0.405942 -2.002462e-05 3.212860e-01 3.237300e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1259 CG_Lyso_159 CB_Lyso_160 1 0.000000e+00 1.085712e-05 ; 0.385753 -1.085712e-05 3.361894e-02 3.016030e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1253 1260 - CG_Lyso_159 CA_Lyso_162 1 0.000000e+00 6.938875e-06 ; 0.371627 -6.938875e-06 7.346675e-04 6.352647e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1276 + CG_Lyso_159 C_Lyso_160 1 0.000000e+00 1.894999e-06 ; 0.333529 -1.894999e-06 0.000000e+00 8.904346e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1261 + CG_Lyso_159 O_Lyso_160 1 0.000000e+00 7.244984e-07 ; 0.307848 -7.244984e-07 0.000000e+00 7.102137e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1253 1262 + CG_Lyso_159 N_Lyso_161 1 0.000000e+00 9.494573e-07 ; 0.314864 -9.494573e-07 0.000000e+00 2.226867e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1253 1263 + CG_Lyso_159 CA_Lyso_161 1 0.000000e+00 8.129815e-06 ; 0.376565 -8.129815e-06 0.000000e+00 3.076984e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1264 + CG_Lyso_159 CB_Lyso_161 1 0.000000e+00 4.688271e-06 ; 0.359681 -4.688271e-06 0.000000e+00 2.277719e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1265 + CG_Lyso_159 CG_Lyso_161 1 0.000000e+00 3.015629e-06 ; 0.346695 -3.015629e-06 0.000000e+00 4.117722e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1266 + CG_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.630274e-06 ; 0.329373 -1.630274e-06 0.000000e+00 1.290558e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1267 + CG_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.630274e-06 ; 0.329373 -1.630274e-06 0.000000e+00 1.290558e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1268 + CG_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.816655e-06 ; 0.332358 -1.816655e-06 0.000000e+00 1.642796e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1269 + CG_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.816655e-06 ; 0.332358 -1.816655e-06 0.000000e+00 1.642796e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1270 + CG_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.419910e-06 ; 0.325603 -1.419910e-06 0.000000e+00 1.206800e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1271 + CG_Lyso_159 OH_Lyso_161 1 0.000000e+00 7.157936e-07 ; 0.307538 -7.157936e-07 0.000000e+00 7.142570e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1253 1272 + CG_Lyso_159 C_Lyso_161 1 0.000000e+00 3.062192e-06 ; 0.347138 -3.062192e-06 0.000000e+00 4.629885e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1273 + CG_Lyso_159 O_Lyso_161 1 0.000000e+00 4.135859e-07 ; 0.293797 -4.135859e-07 0.000000e+00 1.118020e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1253 1274 + CG_Lyso_159 CA_Lyso_162 1 0.000000e+00 5.595095e-06 ; 0.365021 -5.595095e-06 7.346675e-04 6.352647e-03 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1253 1276 CG_Lyso_159 CB_Lyso_162 1 0.000000e+00 1.541551e-05 ; 0.397188 -1.541551e-05 1.306845e-02 6.740332e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1277 CG_Lyso_159 CG_Lyso_162 1 1.620721e-03 7.271647e-06 ; 0.406120 9.030744e-02 3.599575e-02 6.332198e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1278 CG_Lyso_159 CD_Lyso_162 1 2.163218e-03 8.121648e-06 ; 0.394237 1.440444e-01 1.264094e-01 7.906862e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1279 CG_Lyso_159 CE_Lyso_162 1 1.735008e-03 4.630438e-06 ; 0.372438 1.625252e-01 1.838490e-01 8.058287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1253 1280 CG_Lyso_159 NZ_Lyso_162 1 8.077430e-04 1.009446e-06 ; 0.328197 1.615858e-01 1.325973e-01 5.917882e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1253 1281 + CG_Lyso_159 C_Lyso_162 1 0.000000e+00 2.714883e-06 ; 0.343673 -2.714883e-06 0.000000e+00 1.931127e-03 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1253 1282 OD1_Lyso_159 OD1_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1254 1254 OD1_Lyso_159 OD2_Lyso_159 1 0.000000e+00 1.965819e-06 ; 0.432174 -1.965819e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 1.965819e-06 0.485099 True basic 1254 1255 OD1_Lyso_159 C_Lyso_159 1 0.000000e+00 6.425470e-07 ; 0.304784 -6.425470e-07 5.081817e-01 4.996828e-01 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1256 @@ -58839,9 +68424,21 @@ OD1_Lyso_159 O_Lyso_159 1 0.000000e+00 1.230621e-06 ; 0.321744 -1.230621e- OD1_Lyso_159 N_Lyso_160 1 0.000000e+00 1.984177e-06 ; 0.334810 -1.984177e-06 9.698706e-02 1.631300e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1254 1258 OD1_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.236909e-06 ; 0.372932 -7.236909e-06 8.858535e-02 1.288293e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1259 OD1_Lyso_159 CB_Lyso_160 1 0.000000e+00 7.301109e-06 ; 0.373206 -7.301109e-06 1.236738e-02 1.398688e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1254 1260 -OD1_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1254 1262 -OD1_Lyso_159 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1254 1274 -OD1_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.514379e-06 ; 0.358550 -4.514379e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1276 +OD1_Lyso_159 C_Lyso_160 1 0.000000e+00 4.302190e-07 ; 0.294764 -4.302190e-07 0.000000e+00 3.483288e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1261 +OD1_Lyso_159 O_Lyso_160 1 0.000000e+00 7.935235e-06 ; 0.375806 -7.935235e-06 0.000000e+00 1.070838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1254 1262 +OD1_Lyso_159 N_Lyso_161 1 0.000000e+00 5.384221e-07 ; 0.300326 -5.384221e-07 0.000000e+00 1.241704e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1254 1263 +OD1_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.317277e-06 ; 0.349461 -3.317277e-06 0.000000e+00 1.849635e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1264 +OD1_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.997394e-06 ; 0.346520 -2.997394e-06 0.000000e+00 1.497139e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1265 +OD1_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.811551e-07 ; 0.309786 -7.811551e-07 0.000000e+00 4.295207e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1266 +OD1_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1267 +OD1_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1268 +OD1_Lyso_159 CE1_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1269 +OD1_Lyso_159 CE2_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1270 +OD1_Lyso_159 CZ_Lyso_161 1 0.000000e+00 6.613498e-07 ; 0.305517 -6.613498e-07 0.000000e+00 7.574930e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1271 +OD1_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.529783e-07 ; 0.289943 -3.529783e-07 0.000000e+00 5.328642e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1254 1272 +OD1_Lyso_159 C_Lyso_161 1 0.000000e+00 7.561167e-07 ; 0.308946 -7.561167e-07 0.000000e+00 3.362832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1254 1273 +OD1_Lyso_159 O_Lyso_161 1 0.000000e+00 8.179099e-06 ; 0.376755 -8.179099e-06 0.000000e+00 2.330838e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1254 1274 +OD1_Lyso_159 CA_Lyso_162 1 0.000000e+00 3.780597e-06 ; 0.353289 -3.780597e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1254 1276 OD1_Lyso_159 CG_Lyso_162 1 3.225658e-04 3.216744e-07 ; 0.316082 8.086490e-02 2.005430e-02 4.230793e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1278 OD1_Lyso_159 CD_Lyso_162 1 6.940319e-04 8.347498e-07 ; 0.326109 1.442589e-01 7.657921e-02 4.770275e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1279 OD1_Lyso_159 CE_Lyso_162 1 4.041666e-04 2.639591e-07 ; 0.294552 1.547121e-01 9.945580e-02 5.066472e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1254 1280 @@ -58854,9 +68451,21 @@ OD2_Lyso_159 O_Lyso_159 1 0.000000e+00 1.230621e-06 ; 0.321744 -1.230621e- OD2_Lyso_159 N_Lyso_160 1 0.000000e+00 1.984177e-06 ; 0.334810 -1.984177e-06 9.698706e-02 1.631300e-01 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1255 1258 OD2_Lyso_159 CA_Lyso_160 1 0.000000e+00 7.236909e-06 ; 0.372932 -7.236909e-06 8.858535e-02 1.288293e-01 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1259 OD2_Lyso_159 CB_Lyso_160 1 0.000000e+00 7.301109e-06 ; 0.373206 -7.301109e-06 1.236738e-02 1.398688e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1255 1260 -OD2_Lyso_159 O_Lyso_160 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1255 1262 -OD2_Lyso_159 O_Lyso_161 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 True basic 1255 1274 -OD2_Lyso_159 CA_Lyso_162 1 0.000000e+00 4.514379e-06 ; 0.358550 -4.514379e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1276 +OD2_Lyso_159 C_Lyso_160 1 0.000000e+00 4.302190e-07 ; 0.294764 -4.302190e-07 0.000000e+00 3.483288e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1261 +OD2_Lyso_159 O_Lyso_160 1 0.000000e+00 7.935235e-06 ; 0.375806 -7.935235e-06 0.000000e+00 1.070838e-01 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1255 1262 +OD2_Lyso_159 N_Lyso_161 1 0.000000e+00 5.384221e-07 ; 0.300326 -5.384221e-07 0.000000e+00 1.241704e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1255 1263 +OD2_Lyso_159 CA_Lyso_161 1 0.000000e+00 3.317277e-06 ; 0.349461 -3.317277e-06 0.000000e+00 1.849635e-02 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1264 +OD2_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.997394e-06 ; 0.346520 -2.997394e-06 0.000000e+00 1.497139e-02 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1265 +OD2_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.811551e-07 ; 0.309786 -7.811551e-07 0.000000e+00 4.295207e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1266 +OD2_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1267 +OD2_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.223736e-06 ; 0.321594 -1.223736e-06 0.000000e+00 8.258792e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1268 +OD2_Lyso_159 CE1_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1269 +OD2_Lyso_159 CE2_Lyso_161 1 0.000000e+00 8.869447e-07 ; 0.313082 -8.869447e-07 0.000000e+00 9.645357e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1270 +OD2_Lyso_159 CZ_Lyso_161 1 0.000000e+00 6.613498e-07 ; 0.305517 -6.613498e-07 0.000000e+00 7.574930e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1271 +OD2_Lyso_159 OH_Lyso_161 1 0.000000e+00 3.529783e-07 ; 0.289943 -3.529783e-07 0.000000e+00 5.328642e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1255 1272 +OD2_Lyso_159 C_Lyso_161 1 0.000000e+00 7.561167e-07 ; 0.308946 -7.561167e-07 0.000000e+00 3.362832e-03 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1255 1273 +OD2_Lyso_159 O_Lyso_161 1 0.000000e+00 8.179099e-06 ; 0.376755 -8.179099e-06 0.000000e+00 2.330838e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1255 1274 +OD2_Lyso_159 CA_Lyso_162 1 0.000000e+00 3.780597e-06 ; 0.353289 -3.780597e-06 3.455550e-04 3.252405e-03 0.005541 0.001441 3.362209e-06 0.507287 True md_ensemble 1255 1276 OD2_Lyso_159 CG_Lyso_162 1 3.225658e-04 3.216744e-07 ; 0.316082 8.086490e-02 2.005430e-02 4.230793e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1278 OD2_Lyso_159 CD_Lyso_162 1 6.940319e-04 8.347498e-07 ; 0.326109 1.442589e-01 7.657921e-02 4.770275e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1279 OD2_Lyso_159 CE_Lyso_162 1 4.041666e-04 2.639591e-07 ; 0.294552 1.547121e-01 9.945580e-02 5.066472e-03 0.005541 0.001441 1.631652e-06 0.477625 True md_ensemble 1255 1280 @@ -58867,8 +68476,12 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- C_Lyso_159 N_Lyso_161 1 0.000000e+00 8.080494e-07 ; 0.310661 -8.080494e-07 1.000000e+00 9.086565e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1256 1263 C_Lyso_159 CA_Lyso_161 1 0.000000e+00 5.182904e-06 ; 0.362700 -5.182904e-06 1.000000e+00 7.079139e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1256 1264 C_Lyso_159 CB_Lyso_161 1 0.000000e+00 1.538577e-05 ; 0.397124 -1.538577e-05 2.098330e-01 1.632911e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1256 1265 + C_Lyso_159 CG_Lyso_161 1 0.000000e+00 1.310914e-06 ; 0.323443 -1.310914e-06 0.000000e+00 2.367042e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1266 C_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.539150e-06 ; 0.327798 -1.539150e-06 4.139252e-03 5.090417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1267 C_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.539150e-06 ; 0.327798 -1.539150e-06 4.139252e-03 5.090417e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1268 + C_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.523132e-06 ; 0.327513 -1.523132e-06 0.000000e+00 2.754471e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1269 + C_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.523132e-06 ; 0.327513 -1.523132e-06 0.000000e+00 2.754471e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1270 + C_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.078617e-06 ; 0.318228 -1.078617e-06 0.000000e+00 1.109257e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1271 C_Lyso_159 C_Lyso_161 1 2.661334e-03 1.274639e-05 ; 0.410564 1.389157e-01 6.025864e-01 4.160107e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1256 1273 C_Lyso_159 O_Lyso_161 1 0.000000e+00 9.124374e-07 ; 0.313822 -9.124374e-07 3.551410e-02 3.433804e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1256 1274 C_Lyso_159 N_Lyso_162 1 1.933476e-03 4.092851e-06 ; 0.358328 2.283451e-01 5.495289e-01 6.787617e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1256 1275 @@ -58887,7 +68500,14 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- O_Lyso_159 O_Lyso_160 1 0.000000e+00 1.174585e-05 ; 0.388291 -1.174585e-05 9.972282e-01 8.627319e-01 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1257 1262 O_Lyso_159 N_Lyso_161 1 0.000000e+00 1.050922e-06 ; 0.317539 -1.050922e-06 9.814018e-01 5.515070e-01 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1257 1263 O_Lyso_159 CA_Lyso_161 1 0.000000e+00 4.436301e-06 ; 0.358029 -4.436301e-06 8.846433e-01 4.112321e-01 0.005541 0.001441 4.153495e-06 0.516300 True md_ensemble 1257 1264 - O_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.876779e-06 ; 0.345336 -2.876779e-06 2.195800e-04 1.502727e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1257 1265 + O_Lyso_159 CB_Lyso_161 1 0.000000e+00 2.297176e-06 ; 0.338922 -2.297176e-06 2.195800e-04 1.502727e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1257 1265 + O_Lyso_159 CG_Lyso_161 1 0.000000e+00 7.335952e-07 ; 0.308168 -7.335952e-07 0.000000e+00 5.513215e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1266 + O_Lyso_159 CD1_Lyso_161 1 0.000000e+00 1.756430e-06 ; 0.331425 -1.756430e-06 0.000000e+00 7.185574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1267 + O_Lyso_159 CD2_Lyso_161 1 0.000000e+00 1.756430e-06 ; 0.331425 -1.756430e-06 0.000000e+00 7.185574e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1268 + O_Lyso_159 CE1_Lyso_161 1 0.000000e+00 1.943882e-06 ; 0.334238 -1.943882e-06 0.000000e+00 5.482396e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1269 + O_Lyso_159 CE2_Lyso_161 1 0.000000e+00 1.943882e-06 ; 0.334238 -1.943882e-06 0.000000e+00 5.482396e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1270 + O_Lyso_159 CZ_Lyso_161 1 0.000000e+00 1.040155e-06 ; 0.317267 -1.040155e-06 0.000000e+00 3.401888e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1271 + O_Lyso_159 OH_Lyso_161 1 0.000000e+00 4.333098e-07 ; 0.294940 -4.333098e-07 0.000000e+00 5.072092e-03 0.005541 0.001441 3.634061e-07 0.421438 True md_ensemble 1257 1272 O_Lyso_159 C_Lyso_161 1 1.185745e-03 2.522147e-06 ; 0.358616 1.393646e-01 4.223238e-01 2.890542e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1257 1273 O_Lyso_159 O_Lyso_161 1 0.000000e+00 7.565423e-06 ; 0.374314 -7.565423e-06 2.224889e-01 9.471160e-02 0.005541 0.001441 3.000001e-06 0.502491 True md_ensemble 1257 1274 O_Lyso_159 N_Lyso_162 1 3.892465e-04 1.785285e-07 ; 0.277703 2.121690e-01 5.316411e-01 8.964540e-03 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1257 1275 @@ -58905,8 +68525,8 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_160 CG_Lyso_161 1 0.000000e+00 7.025190e-06 ; 0.372010 -7.025190e-06 8.086590e-03 2.316422e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1266 N_Lyso_160 CD1_Lyso_161 1 1.532862e-03 5.584254e-06 ; 0.392263 1.051916e-01 2.790665e-01 3.686589e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1267 N_Lyso_160 CD2_Lyso_161 1 1.532862e-03 5.584254e-06 ; 0.392263 1.051916e-01 2.790665e-01 3.686589e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1268 - N_Lyso_160 CE1_Lyso_161 1 0.000000e+00 5.201088e-06 ; 0.362806 -5.201088e-06 9.110210e-03 8.055772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1269 - N_Lyso_160 CE2_Lyso_161 1 0.000000e+00 5.201088e-06 ; 0.362806 -5.201088e-06 9.110210e-03 8.055772e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1270 + N_Lyso_160 CE1_Lyso_161 1 0.000000e+00 5.187160e-07 ; 0.299395 -5.187160e-07 0.000000e+00 7.117125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1269 + N_Lyso_160 CE2_Lyso_161 1 0.000000e+00 5.187160e-07 ; 0.299395 -5.187160e-07 0.000000e+00 7.117125e-03 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1270 N_Lyso_160 C_Lyso_161 1 0.000000e+00 1.780355e-06 ; 0.331799 -1.780355e-06 1.044158e-01 5.106492e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1258 1273 N_Lyso_160 O_Lyso_161 1 0.000000e+00 1.839103e-07 ; 0.274611 -1.839103e-07 2.950930e-03 2.076704e-02 0.005541 0.001441 4.799381e-07 0.431321 True md_ensemble 1258 1274 N_Lyso_160 N_Lyso_162 1 1.948839e-03 6.710648e-06 ; 0.388596 1.414906e-01 1.211982e-01 7.962747e-03 0.005541 0.001441 8.752940e-07 0.453469 True md_ensemble 1258 1275 @@ -58915,8 +68535,6 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_160 CG_Lyso_162 1 4.712105e-03 3.058526e-05 ; 0.431900 1.814921e-01 6.828950e-02 2.077925e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1278 N_Lyso_160 CD_Lyso_162 1 2.276994e-03 1.380085e-05 ; 0.426996 9.391997e-02 8.780435e-03 7.753225e-04 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1279 N_Lyso_160 CE_Lyso_162 1 3.128352e-03 1.992126e-05 ; 0.430527 1.228159e-01 1.977058e-02 1.860590e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1258 1280 - N_Lyso_160 O1_Lyso_162 1 0.000000e+00 5.129791e-07 ; 0.299117 -5.129791e-07 1.771225e-04 1.371392e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1258 1283 - N_Lyso_160 O2_Lyso_162 1 0.000000e+00 5.129791e-07 ; 0.299117 -5.129791e-07 1.771225e-04 1.371392e-03 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1258 1284 CA_Lyso_160 CB_Lyso_161 1 0.000000e+00 3.891646e-05 ; 0.429053 -3.891646e-05 1.000000e+00 9.999982e-01 0.005541 0.001441 3.181365e-05 0.611767 True md_ensemble 1259 1265 CA_Lyso_160 CG_Lyso_161 1 0.000000e+00 9.766983e-06 ; 0.382367 -9.766983e-06 9.967944e-01 5.961434e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1259 1266 CA_Lyso_160 CD1_Lyso_161 1 0.000000e+00 4.652043e-06 ; 0.359449 -4.652043e-06 9.993456e-01 3.661925e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1259 1267 @@ -58945,9 +68563,18 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- CB_Lyso_160 CE2_Lyso_161 1 1.571578e-03 3.688714e-06 ; 0.364550 1.673927e-01 8.075554e-01 3.223115e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1270 CB_Lyso_160 CZ_Lyso_161 1 2.798389e-03 1.415189e-05 ; 0.414303 1.383381e-01 1.985800e-01 1.386270e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1271 CB_Lyso_160 OH_Lyso_161 1 1.799593e-03 8.765796e-06 ; 0.411721 9.236286e-02 8.521250e-03 9.759450e-04 0.005541 0.001441 2.076926e-06 0.487326 True md_ensemble 1260 1272 - CB_Lyso_160 CD_Lyso_162 1 0.000000e+00 1.673155e-05 ; 0.399909 -1.673155e-05 2.231500e-05 4.182673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1279 + CB_Lyso_160 C_Lyso_161 1 0.000000e+00 4.683924e-06 ; 0.359653 -4.683924e-06 0.000000e+00 5.002885e-01 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1273 + CB_Lyso_160 O_Lyso_161 1 0.000000e+00 1.402059e-06 ; 0.325260 -1.402059e-06 0.000000e+00 1.888694e-01 0.005541 0.001441 1.503992e-06 0.474393 True md_ensemble 1260 1274 + CB_Lyso_160 N_Lyso_162 1 0.000000e+00 2.538449e-06 ; 0.341754 -2.538449e-06 0.000000e+00 1.308752e-01 0.005541 0.001441 2.742926e-06 0.498753 True md_ensemble 1260 1275 + CB_Lyso_160 CA_Lyso_162 1 0.000000e+00 2.076973e-05 ; 0.407179 -2.076973e-05 0.000000e+00 1.475345e-01 0.005541 0.001441 2.373791e-05 0.597019 True md_ensemble 1260 1276 + CB_Lyso_160 CB_Lyso_162 1 0.000000e+00 8.864663e-06 ; 0.379290 -8.864663e-06 0.000000e+00 6.388811e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1277 + CB_Lyso_160 CG_Lyso_162 1 0.000000e+00 1.270487e-05 ; 0.390839 -1.270487e-05 0.000000e+00 7.346018e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1278 + CB_Lyso_160 CD_Lyso_162 1 0.000000e+00 9.393105e-06 ; 0.381125 -9.393105e-06 2.231500e-05 4.182673e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1279 CB_Lyso_160 CE_Lyso_162 1 0.000000e+00 1.239973e-05 ; 0.390048 -1.239973e-05 1.497107e-03 4.598493e-02 0.005541 0.001441 1.151981e-05 0.562111 True md_ensemble 1260 1280 - CB_Lyso_160 NZ_Lyso_162 1 0.000000e+00 9.233608e-06 ; 0.380581 -9.233608e-06 9.961750e-04 3.096381e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1260 1281 + CB_Lyso_160 NZ_Lyso_162 1 0.000000e+00 8.967112e-06 ; 0.379654 -8.967112e-06 9.961750e-04 3.096381e-02 0.005541 0.001441 4.723918e-06 0.521867 True md_ensemble 1260 1281 + CB_Lyso_160 C_Lyso_162 1 0.000000e+00 3.414285e-06 ; 0.350301 -3.414285e-06 0.000000e+00 4.787562e-02 0.005541 0.001441 4.726116e-06 0.521887 True md_ensemble 1260 1282 + CB_Lyso_160 O1_Lyso_162 1 0.000000e+00 2.716621e-06 ; 0.343692 -2.716621e-06 0.000000e+00 3.312178e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1260 1283 + CB_Lyso_160 O2_Lyso_162 1 0.000000e+00 2.716621e-06 ; 0.343692 -2.716621e-06 0.000000e+00 3.312178e-02 0.005541 0.001441 1.217465e-06 0.466111 True md_ensemble 1260 1284 C_Lyso_160 CG_Lyso_161 1 0.000000e+00 1.605496e-06 ; 0.328953 -1.605496e-06 9.999868e-01 9.378271e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1266 C_Lyso_160 CD1_Lyso_161 1 0.000000e+00 1.500927e-06 ; 0.327112 -1.500927e-06 1.000000e+00 5.051993e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1267 C_Lyso_160 CD2_Lyso_161 1 0.000000e+00 1.500927e-06 ; 0.327112 -1.500927e-06 1.000000e+00 5.051993e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1261 1268 @@ -58981,7 +68608,7 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- O_Lyso_160 CG_Lyso_162 1 0.000000e+00 1.167307e-05 ; 0.388090 -1.167307e-05 4.773369e-02 1.497657e-01 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1278 O_Lyso_160 CD_Lyso_162 1 0.000000e+00 2.923568e-06 ; 0.345801 -2.923568e-06 5.555922e-03 5.019401e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1279 O_Lyso_160 CE_Lyso_162 1 0.000000e+00 2.146687e-06 ; 0.337014 -2.146687e-06 3.764802e-03 3.535891e-02 0.005541 0.001441 2.015656e-06 0.486112 True md_ensemble 1262 1280 - O_Lyso_160 NZ_Lyso_162 1 0.000000e+00 3.341626e-06 ; 0.349674 -3.341626e-06 1.128412e-03 2.439835e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1262 1281 + O_Lyso_160 NZ_Lyso_162 1 0.000000e+00 3.310743e-06 ; 0.349403 -3.310743e-06 1.128412e-03 2.439835e-02 0.005541 0.001441 8.265583e-07 0.451309 True md_ensemble 1262 1281 O_Lyso_160 C_Lyso_162 1 0.000000e+00 1.804813e-06 ; 0.332177 -1.804813e-06 5.665882e-02 2.785265e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1262 1282 O_Lyso_160 O1_Lyso_162 1 0.000000e+00 1.056323e-05 ; 0.384872 -1.056323e-05 1.805584e-01 6.947591e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1262 1283 O_Lyso_160 O2_Lyso_162 1 0.000000e+00 1.056323e-05 ; 0.384872 -1.056323e-05 1.805584e-01 6.947591e-02 0.005541 0.001441 2.428469e-06 0.493718 True md_ensemble 1262 1284 @@ -58995,7 +68622,7 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- N_Lyso_161 CG_Lyso_162 1 0.000000e+00 2.525043e-06 ; 0.341604 -2.525043e-06 3.490010e-01 1.268532e-01 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1278 N_Lyso_161 CD_Lyso_162 1 1.133454e-03 4.413300e-06 ; 0.396637 7.277539e-02 2.907013e-02 7.165807e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1279 N_Lyso_161 CE_Lyso_162 1 1.767854e-03 1.053329e-05 ; 0.425781 7.417691e-02 1.442434e-02 3.461000e-03 0.005541 0.001441 3.676082e-06 0.511074 True md_ensemble 1263 1280 - N_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.015501e-06 ; 0.335247 -2.015501e-06 4.823700e-04 4.375258e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1263 1281 + N_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.763364e-06 ; 0.331534 -1.763364e-06 4.823700e-04 4.375258e-03 0.005541 0.001441 1.507448e-06 0.474484 True md_ensemble 1263 1281 N_Lyso_161 C_Lyso_162 1 0.000000e+00 5.609762e-06 ; 0.365100 -5.609762e-06 3.702380e-02 7.622716e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1263 1282 N_Lyso_161 O1_Lyso_162 1 0.000000e+00 2.060749e-07 ; 0.277227 -2.060749e-07 1.855422e-03 2.877135e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1263 1283 N_Lyso_161 O2_Lyso_162 1 0.000000e+00 2.060749e-07 ; 0.277227 -2.060749e-07 1.855422e-03 2.877135e-02 0.005541 0.001441 3.885048e-07 0.423790 True md_ensemble 1263 1284 @@ -59024,20 +68651,79 @@ OD2_Lyso_159 O2_Lyso_162 1 9.940217e-04 3.198363e-06 ; 0.384228 7.723318e- CG_Lyso_161 O_Lyso_161 1 0.000000e+00 1.653886e-05 ; 0.399523 -1.653886e-05 8.386116e-01 7.224594e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1266 1274 CG_Lyso_161 N_Lyso_162 1 0.000000e+00 3.016298e-05 ; 0.420039 -3.016298e-05 2.258459e-01 8.202723e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1266 1275 CG_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.287852e-05 ; 0.391281 -1.287852e-05 3.994793e-03 4.860144e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1266 1276 - CG_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.576096e-06 ; 0.358956 -4.576096e-06 9.256000e-04 3.226390e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1278 - CG_Lyso_161 CD_Lyso_162 1 0.000000e+00 1.342726e-05 ; 0.392644 -1.342726e-05 3.520000e-06 5.352380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1279 + CG_Lyso_161 CB_Lyso_162 1 0.000000e+00 4.156648e-06 ; 0.356092 -4.156648e-06 0.000000e+00 5.131383e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1277 + CG_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.147632e-06 ; 0.356027 -4.147632e-06 9.256000e-04 3.226390e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1278 + CG_Lyso_161 CD_Lyso_162 1 0.000000e+00 7.604417e-06 ; 0.374474 -7.604417e-06 3.520000e-06 5.352380e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1279 + CG_Lyso_161 CE_Lyso_162 1 0.000000e+00 7.206006e-06 ; 0.372799 -7.206006e-06 0.000000e+00 3.546685e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1266 1280 + CG_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.839665e-06 ; 0.344963 -2.839665e-06 0.000000e+00 2.652747e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1266 1281 + CG_Lyso_161 C_Lyso_162 1 0.000000e+00 2.006390e-06 ; 0.335121 -2.006390e-06 0.000000e+00 1.235161e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1266 1282 + CG_Lyso_161 O1_Lyso_162 1 0.000000e+00 6.343676e-07 ; 0.304459 -6.343676e-07 0.000000e+00 6.186162e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1266 1283 + CG_Lyso_161 O2_Lyso_162 1 0.000000e+00 6.343676e-07 ; 0.304459 -6.343676e-07 0.000000e+00 6.186162e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1266 1284 CD1_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.112279e-01 8.984867e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1267 1273 -CD1_Lyso_161 O_Lyso_161 1 0.000000e+00 3.368930e-06 ; 0.349911 -3.368930e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1267 1274 -CD1_Lyso_161 N_Lyso_162 1 0.000000e+00 4.755303e-06 ; 0.360107 -4.755303e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1267 1275 -CD1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.840068e-05 ; 0.403091 -1.840068e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1267 1276 +CD1_Lyso_161 O_Lyso_161 1 0.000000e+00 3.276744e-06 ; 0.349103 -3.276744e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1267 1274 +CD1_Lyso_161 N_Lyso_162 1 0.000000e+00 4.431010e-06 ; 0.357994 -4.431010e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1267 1275 +CD1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.583739e-05 ; 0.398083 -1.583739e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1267 1276 +CD1_Lyso_161 CB_Lyso_162 1 0.000000e+00 5.879092e-06 ; 0.366530 -5.879092e-06 0.000000e+00 5.026661e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1277 +CD1_Lyso_161 CG_Lyso_162 1 0.000000e+00 7.283186e-06 ; 0.373130 -7.283186e-06 0.000000e+00 3.206448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1278 +CD1_Lyso_161 CD_Lyso_162 1 0.000000e+00 4.021166e-06 ; 0.355110 -4.021166e-06 0.000000e+00 1.227836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1279 +CD1_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.764342e-06 ; 0.353162 -3.764342e-06 0.000000e+00 8.905422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1267 1280 +CD1_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.074427e-06 ; 0.347254 -3.074427e-06 0.000000e+00 4.791958e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1267 1281 +CD1_Lyso_161 C_Lyso_162 1 0.000000e+00 2.416249e-06 ; 0.340352 -2.416249e-06 0.000000e+00 1.160474e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1267 1282 +CD1_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1267 1283 +CD1_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1267 1284 CD2_Lyso_161 C_Lyso_161 1 0.000000e+00 5.197140e-05 ; 0.439522 -5.197140e-05 9.866664e-01 8.995356e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1268 1273 -CD2_Lyso_161 O_Lyso_161 1 0.000000e+00 3.368930e-06 ; 0.349911 -3.368930e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1268 1274 -CD2_Lyso_161 N_Lyso_162 1 0.000000e+00 4.755303e-06 ; 0.360107 -4.755303e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1268 1275 -CD2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.840068e-05 ; 0.403091 -1.840068e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1268 1276 -CE1_Lyso_161 C_Lyso_161 1 0.000000e+00 2.743643e-06 ; 0.343975 -2.743643e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1273 -CE1_Lyso_161 O_Lyso_161 1 0.000000e+00 1.098070e-06 ; 0.318703 -1.098070e-06 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1269 1274 -CE2_Lyso_161 C_Lyso_161 1 0.000000e+00 2.743643e-06 ; 0.343975 -2.743643e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1273 -CE2_Lyso_161 O_Lyso_161 1 0.000000e+00 1.098070e-06 ; 0.318703 -1.098070e-06 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1270 1274 +CD2_Lyso_161 O_Lyso_161 1 0.000000e+00 3.276744e-06 ; 0.349103 -3.276744e-06 6.948325e-04 2.940023e-01 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1268 1274 +CD2_Lyso_161 N_Lyso_162 1 0.000000e+00 4.431010e-06 ; 0.357994 -4.431010e-06 3.529050e-04 3.762775e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1268 1275 +CD2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.583739e-05 ; 0.398083 -1.583739e-05 3.986625e-04 3.116032e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1268 1276 +CD2_Lyso_161 CB_Lyso_162 1 0.000000e+00 5.879092e-06 ; 0.366530 -5.879092e-06 0.000000e+00 5.026661e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1277 +CD2_Lyso_161 CG_Lyso_162 1 0.000000e+00 7.283186e-06 ; 0.373130 -7.283186e-06 0.000000e+00 3.206448e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1278 +CD2_Lyso_161 CD_Lyso_162 1 0.000000e+00 4.021166e-06 ; 0.355110 -4.021166e-06 0.000000e+00 1.227836e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1279 +CD2_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.764342e-06 ; 0.353162 -3.764342e-06 0.000000e+00 8.905422e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1268 1280 +CD2_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.074427e-06 ; 0.347254 -3.074427e-06 0.000000e+00 4.791958e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1268 1281 +CD2_Lyso_161 C_Lyso_162 1 0.000000e+00 2.416249e-06 ; 0.340352 -2.416249e-06 0.000000e+00 1.160474e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1268 1282 +CD2_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1268 1283 +CD2_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.755203e-06 ; 0.331406 -1.755203e-06 0.000000e+00 6.309626e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1268 1284 +CE1_Lyso_161 C_Lyso_161 1 0.000000e+00 2.296923e-06 ; 0.338919 -2.296923e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1273 +CE1_Lyso_161 O_Lyso_161 1 0.000000e+00 6.551150e-07 ; 0.305276 -6.551150e-07 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1269 1274 +CE1_Lyso_161 N_Lyso_162 1 0.000000e+00 1.215699e-06 ; 0.321417 -1.215699e-06 0.000000e+00 1.022868e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1269 1275 +CE1_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.085088e-05 ; 0.385735 -1.085088e-05 0.000000e+00 1.312601e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1269 1276 +CE1_Lyso_161 CB_Lyso_162 1 0.000000e+00 3.767244e-06 ; 0.353185 -3.767244e-06 0.000000e+00 1.799382e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1277 +CE1_Lyso_161 CG_Lyso_162 1 0.000000e+00 5.420272e-06 ; 0.364056 -5.420272e-06 0.000000e+00 1.754603e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1278 +CE1_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.545749e-06 ; 0.351406 -3.545749e-06 0.000000e+00 8.126085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1279 +CE1_Lyso_161 CE_Lyso_162 1 0.000000e+00 6.977318e-06 ; 0.371798 -6.977318e-06 0.000000e+00 7.993670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1269 1280 +CE1_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.081811e-06 ; 0.347323 -3.081811e-06 0.000000e+00 4.881920e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1269 1281 +CE1_Lyso_161 C_Lyso_162 1 0.000000e+00 2.040525e-06 ; 0.335592 -2.040525e-06 0.000000e+00 6.119591e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1269 1282 +CE1_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1269 1283 +CE1_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1269 1284 +CE2_Lyso_161 C_Lyso_161 1 0.000000e+00 2.296923e-06 ; 0.338919 -2.296923e-06 4.679175e-04 2.348850e-01 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1273 +CE2_Lyso_161 O_Lyso_161 1 0.000000e+00 6.551150e-07 ; 0.305276 -6.551150e-07 4.331500e-05 7.521478e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1270 1274 +CE2_Lyso_161 N_Lyso_162 1 0.000000e+00 1.215699e-06 ; 0.321417 -1.215699e-06 0.000000e+00 1.022868e-01 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1270 1275 +CE2_Lyso_161 CA_Lyso_162 1 0.000000e+00 1.085088e-05 ; 0.385735 -1.085088e-05 0.000000e+00 1.312601e-01 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1270 1276 +CE2_Lyso_161 CB_Lyso_162 1 0.000000e+00 3.767244e-06 ; 0.353185 -3.767244e-06 0.000000e+00 1.799382e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1277 +CE2_Lyso_161 CG_Lyso_162 1 0.000000e+00 5.420272e-06 ; 0.364056 -5.420272e-06 0.000000e+00 1.754603e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1278 +CE2_Lyso_161 CD_Lyso_162 1 0.000000e+00 3.545749e-06 ; 0.351406 -3.545749e-06 0.000000e+00 8.126085e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1279 +CE2_Lyso_161 CE_Lyso_162 1 0.000000e+00 6.977318e-06 ; 0.371798 -6.977318e-06 0.000000e+00 7.993670e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1270 1280 +CE2_Lyso_161 NZ_Lyso_162 1 0.000000e+00 3.081811e-06 ; 0.347323 -3.081811e-06 0.000000e+00 4.881920e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1270 1281 +CE2_Lyso_161 C_Lyso_162 1 0.000000e+00 2.040525e-06 ; 0.335592 -2.040525e-06 0.000000e+00 6.119591e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1270 1282 +CE2_Lyso_161 O1_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1270 1283 +CE2_Lyso_161 O2_Lyso_162 1 0.000000e+00 1.211825e-06 ; 0.321332 -1.211825e-06 0.000000e+00 4.664773e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1270 1284 + CZ_Lyso_161 C_Lyso_161 1 0.000000e+00 1.346902e-06 ; 0.324174 -1.346902e-06 0.000000e+00 3.039299e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1271 1273 + CZ_Lyso_161 O_Lyso_161 1 0.000000e+00 3.809683e-07 ; 0.291792 -3.809683e-07 0.000000e+00 1.596948e-02 0.005541 0.001441 8.269429e-07 0.451327 True md_ensemble 1271 1274 + CZ_Lyso_161 N_Lyso_162 1 0.000000e+00 7.240646e-07 ; 0.307833 -7.240646e-07 0.000000e+00 2.016707e-02 0.005541 0.001441 1.508149e-06 0.474502 True md_ensemble 1271 1275 + CZ_Lyso_161 CA_Lyso_162 1 0.000000e+00 8.290729e-06 ; 0.377181 -8.290729e-06 0.000000e+00 5.129203e-02 0.005541 0.001441 1.305186e-05 0.567990 True md_ensemble 1271 1276 + CZ_Lyso_161 CB_Lyso_162 1 0.000000e+00 2.260400e-06 ; 0.338466 -2.260400e-06 0.000000e+00 6.348287e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1277 + CZ_Lyso_161 CG_Lyso_162 1 0.000000e+00 4.619457e-06 ; 0.359238 -4.619457e-06 0.000000e+00 9.297500e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1278 + CZ_Lyso_161 CD_Lyso_162 1 0.000000e+00 7.470117e-06 ; 0.373919 -7.470117e-06 0.000000e+00 4.659092e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1279 + CZ_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.216115e-06 ; 0.348560 -3.216115e-06 0.000000e+00 5.857252e-03 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1271 1280 + CZ_Lyso_161 NZ_Lyso_162 1 0.000000e+00 2.953611e-06 ; 0.346096 -2.953611e-06 0.000000e+00 3.534647e-03 0.005541 0.001441 2.597362e-06 0.496492 True md_ensemble 1271 1281 + CZ_Lyso_161 C_Lyso_162 1 0.000000e+00 1.582203e-06 ; 0.328553 -1.582203e-06 0.000000e+00 2.911866e-02 0.005541 0.001441 2.598570e-06 0.496511 True md_ensemble 1271 1282 + CZ_Lyso_161 O1_Lyso_162 1 0.000000e+00 8.105176e-07 ; 0.310740 -8.105176e-07 0.000000e+00 3.292822e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1271 1283 + CZ_Lyso_161 O2_Lyso_162 1 0.000000e+00 8.105176e-07 ; 0.310740 -8.105176e-07 0.000000e+00 3.292822e-02 0.005541 0.001441 6.694014e-07 0.443447 True md_ensemble 1271 1284 + OH_Lyso_161 CE_Lyso_162 1 0.000000e+00 3.029501e-06 ; 0.346828 -3.029501e-06 0.000000e+00 2.568850e-03 0.005541 0.001441 2.783506e-06 0.499364 True md_ensemble 1272 1280 + OH_Lyso_161 NZ_Lyso_162 1 0.000000e+00 1.194121e-06 ; 0.320938 -1.194121e-06 0.000000e+00 1.948920e-03 0.005541 0.001441 1.141430e-06 0.463613 True md_ensemble 1272 1281 + OH_Lyso_161 C_Lyso_162 1 0.000000e+00 1.189144e-06 ; 0.320826 -1.189144e-06 0.000000e+00 1.888112e-03 0.005541 0.001441 1.141961e-06 0.463631 True md_ensemble 1272 1282 + OH_Lyso_161 O1_Lyso_162 1 0.000000e+00 3.453681e-07 ; 0.289417 -3.453681e-07 0.000000e+00 4.498945e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1272 1283 + OH_Lyso_161 O2_Lyso_162 1 0.000000e+00 3.453681e-07 ; 0.289417 -3.453681e-07 0.000000e+00 4.498945e-03 0.005541 0.001441 2.941733e-07 0.414081 True md_ensemble 1272 1284 C_Lyso_161 CG_Lyso_162 1 0.000000e+00 3.093086e-06 ; 0.347429 -3.093086e-06 9.999808e-01 9.995666e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1278 C_Lyso_161 CD_Lyso_162 1 0.000000e+00 2.798199e-06 ; 0.344540 -2.798199e-06 7.257292e-01 4.446007e-01 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1279 C_Lyso_161 CE_Lyso_162 1 8.846554e-04 2.784080e-06 ; 0.382811 7.027593e-02 3.234621e-01 8.366223e-02 0.005541 0.001441 6.333961e-06 0.534779 True md_ensemble 1273 1280 diff --git a/test/test_outputs/ttrref_production_e0.33_0.275/ffnonbonded.itp b/test/test_outputs/ttrref_production_e0.33_0.275/ffnonbonded.itp index 960425a8..d8c37391 100644 --- a/test/test_outputs/ttrref_production_e0.33_0.275/ffnonbonded.itp +++ b/test/test_outputs/ttrref_production_e0.33_0.275/ffnonbonded.itp @@ -88,2207 +88,1988 @@ CE2_TTR_10 6 12.0110 0.0 A 0.000000e+00 2.598570e-06 [ nonbond_params ] ; ai aj type c6 c12 ; sigma epsilon probability rc_probability md_threshold rc_threshold rep cutoff same_chain source number_ai number_aj - N_TTR_1 N_TTR_1 1 2.549822e-03 8.573312e-06 ; 0.387055 1.895881e-01 1.047720e-01 2.010000e-04 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 1 1 - N_TTR_1 CA_TTR_1 1 6.452202e-03 3.811191e-05 ; 0.425166 2.730833e-01 9.506350e-01 3.660000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 2 - N_TTR_1 CB_TTR_1 1 3.770157e-03 1.407628e-05 ; 0.393872 2.524475e-01 5.511900e-01 3.100000e-04 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 1 3 - N_TTR_1 CG_TTR_1 1 2.343419e-03 8.499395e-06 ; 0.391973 1.615296e-01 4.993300e-02 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 4 - N_TTR_1 CD1_TTR_1 1 1.829734e-03 3.487996e-06 ; 0.352126 2.399605e-01 3.963370e-01 2.220000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 5 - N_TTR_1 CD2_TTR_1 1 1.829734e-03 3.487996e-06 ; 0.352126 2.399605e-01 3.963370e-01 2.220000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 6 - N_TTR_1 CE1_TTR_1 1 2.419715e-03 8.004388e-06 ; 0.386006 1.828692e-01 8.773500e-02 3.520000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 7 - N_TTR_1 CE2_TTR_1 1 2.419715e-03 8.004388e-06 ; 0.386006 1.828692e-01 8.773500e-02 3.520000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 8 - N_TTR_1 CZ_TTR_1 1 2.885201e-03 1.131131e-05 ; 0.397090 1.839836e-01 9.035600e-02 4.040000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 9 - N_TTR_1 OH_TTR_1 1 5.483493e-04 3.067300e-07 ; 0.287045 2.450746e-01 4.536570e-01 5.080000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 1 10 - N_TTR_1 C_TTR_1 1 2.909501e-03 1.149763e-05 ; 0.397617 1.840640e-01 9.054800e-02 7.900000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 11 - N_TTR_1 O_TTR_1 1 7.520800e-04 5.845673e-07 ; 0.303223 2.418987e-01 4.171550e-01 1.290000e-04 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 1 12 - N_TTR_1 CB_TTR_2 1 5.189344e-03 5.382820e-05 ; 0.466999 1.250705e-01 1.906200e-02 5.920000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 15 - N_TTR_1 OG1_TTR_2 1 0.000000e+00 6.823997e-07 ; 0.306316 -6.823997e-07 5.650000e-04 2.560000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 1 16 - N_TTR_1 CG2_TTR_2 1 0.000000e+00 3.576802e-06 ; 0.351661 -3.576802e-06 7.700000e-05 5.980000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 1 17 - N_TTR_1 O_TTR_2 1 0.000000e+00 6.185399e-07 ; 0.303818 -6.185399e-07 8.600000e-05 3.400000e-05 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 1 19 - N_TTR_1 C_TTR_3 1 0.000000e+00 1.634183e-06 ; 0.329439 -1.634183e-06 1.197700e-04 9.733250e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 1 26 - N_TTR_1 N_TTR_4 1 0.000000e+00 1.638754e-06 ; 0.329516 -1.638754e-06 1.675000e-07 9.665250e-05 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 1 28 - N_TTR_1 C_TTR_5 1 0.000000e+00 1.656751e-06 ; 0.329816 -1.656751e-06 1.057275e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 1 36 - N_TTR_1 O_TTR_5 1 0.000000e+00 6.341430e-07 ; 0.304450 -6.341430e-07 1.651750e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 1 37 - N_TTR_1 N_TTR_6 1 0.000000e+00 9.195093e-07 ; 0.314024 -9.195093e-07 1.577525e-04 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 1 38 - N_TTR_1 CB_TTR_6 1 0.000000e+00 3.859081e-06 ; 0.353894 -3.859081e-06 1.587200e-04 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 1 40 - N_TTR_1 C_TTR_6 1 0.000000e+00 1.757178e-06 ; 0.331437 -1.757178e-06 6.070000e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 1 44 - N_TTR_1 O_TTR_6 1 0.000000e+00 5.365098e-07 ; 0.300237 -5.365098e-07 8.999000e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 1 45 - N_TTR_1 C_TTR_7 1 0.000000e+00 1.757208e-06 ; 0.331438 -1.757208e-06 6.069000e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 1 52 - N_TTR_1 O_TTR_7 1 0.000000e+00 5.592887e-07 ; 0.301280 -5.592887e-07 6.059250e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 1 53 - N_TTR_1 CD_TTR_9 1 0.000000e+00 3.510897e-06 ; 0.351117 -3.510897e-06 1.173300e-04 1.002100e-04 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 1 64 - N_TTR_1 CB_TTR_10 1 0.000000e+00 4.286917e-06 ; 0.357009 -4.286917e-06 6.017500e-05 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 1 69 - N_TTR_1 CG_TTR_10 1 0.000000e+00 2.370676e-06 ; 0.339813 -2.370676e-06 1.100000e-05 9.600000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 70 - N_TTR_1 CD1_TTR_10 1 0.000000e+00 1.697112e-06 ; 0.330478 -1.697112e-06 2.820000e-04 2.720000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 71 - N_TTR_1 CD2_TTR_10 1 0.000000e+00 1.697112e-06 ; 0.330478 -1.697112e-06 2.820000e-04 2.720000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 72 - N_TTR_1 O_TTR_10 1 0.000000e+00 9.128614e-07 ; 0.313834 -9.128614e-07 1.000000e-06 1.110000e-04 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 1 78 - N_TTR_1 N_TTR_11 1 0.000000e+00 1.147820e-06 ; 0.319882 -1.147820e-06 7.300000e-05 1.400000e-05 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 1 79 - N_TTR_1 CA_TTR_11 1 4.412068e-03 1.784796e-05 ; 0.399170 2.726691e-01 9.402900e-01 3.170000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 80 - N_TTR_1 CB_TTR_11 1 1.679639e-03 2.954383e-06 ; 0.347436 2.387291e-01 3.836530e-01 4.810000e-04 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 1 81 - N_TTR_1 OG_TTR_11 1 2.473715e-04 6.987308e-08 ; 0.256149 2.189422e-01 2.274910e-01 2.680000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 1 82 - N_TTR_1 C_TTR_11 1 6.602298e-04 3.969155e-07 ; 0.290514 2.745568e-01 9.883630e-01 2.630000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 83 - N_TTR_1 O1_TTR_11 1 2.002404e-04 3.662704e-08 ; 0.238255 2.736789e-01 9.657090e-01 2.060000e-04 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 1 84 - N_TTR_1 O2_TTR_11 1 2.002404e-04 3.662704e-08 ; 0.238255 2.736789e-01 9.657090e-01 2.060000e-04 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 1 85 - CA_TTR_1 CA_TTR_1 1 7.832412e-03 5.577170e-05 ; 0.438618 2.749902e-01 9.997400e-01 4.010000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 2 - CA_TTR_1 CB_TTR_1 1 4.588818e-03 1.914412e-05 ; 0.401226 2.749832e-01 9.995570e-01 4.350000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 3 - CA_TTR_1 CG_TTR_1 1 1.116051e-02 1.146693e-04 ; 0.466259 2.715569e-01 9.130700e-01 1.560000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 4 - CA_TTR_1 CD1_TTR_1 1 7.370230e-03 5.022543e-05 ; 0.435419 2.703824e-01 8.851800e-01 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 5 - CA_TTR_1 CD2_TTR_1 1 7.370230e-03 5.022543e-05 ; 0.435419 2.703824e-01 8.851800e-01 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 6 - CA_TTR_1 CE1_TTR_1 1 8.585739e-03 8.274756e-05 ; 0.461314 2.227102e-01 2.512970e-01 5.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 7 - CA_TTR_1 CE2_TTR_1 1 8.585739e-03 8.274756e-05 ; 0.461314 2.227102e-01 2.512970e-01 5.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 8 - CA_TTR_1 CZ_TTR_1 1 9.768661e-03 1.256544e-04 ; 0.484050 1.898596e-01 1.055260e-01 6.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 9 - CA_TTR_1 OH_TTR_1 1 4.883980e-03 2.726496e-05 ; 0.421184 2.187172e-01 2.727400e-01 8.450000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 10 - CA_TTR_1 C_TTR_1 1 5.810586e-03 3.075492e-05 ; 0.417461 2.744512e-01 9.856100e-01 9.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 11 - CA_TTR_1 O_TTR_1 1 9.239520e-04 7.763016e-07 ; 0.307183 2.749212e-01 9.979220e-01 1.420000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 2 12 - CA_TTR_1 N_TTR_2 1 9.101043e-03 7.598779e-05 ; 0.450411 2.725076e-01 9.362880e-01 2.500000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 2 13 - CA_TTR_1 CA_TTR_2 1 2.722660e-02 6.742962e-04 ; 0.539895 2.748375e-01 9.957180e-01 2.960000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 14 - CA_TTR_1 CB_TTR_2 1 2.383097e-02 5.623079e-04 ; 0.535557 2.524930e-01 7.427510e-01 9.430000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 15 - CA_TTR_1 OG1_TTR_2 1 2.551223e-03 1.717331e-05 ; 0.434528 9.475078e-02 8.558000e-03 3.420000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 16 - CA_TTR_1 CG2_TTR_2 1 1.025819e-02 1.831180e-04 ; 0.511223 1.436648e-01 3.836900e-02 8.630000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 17 - CA_TTR_1 O_TTR_2 1 5.978596e-03 4.943592e-05 ; 0.449684 1.807573e-01 8.297500e-02 5.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 2 19 - CA_TTR_1 CA_TTR_3 1 0.000000e+00 1.121779e-04 ; 0.468625 -1.121779e-04 4.000000e-06 1.490000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 21 - CA_TTR_1 CB_TTR_3 1 0.000000e+00 7.733347e-05 ; 0.454322 -7.733347e-05 1.900000e-04 4.450000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 22 - CA_TTR_1 CG1_TTR_3 1 8.801214e-03 1.862438e-04 ; 0.525924 1.039785e-01 1.092000e-02 4.830000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 23 - CA_TTR_1 CG2_TTR_3 1 0.000000e+00 2.675883e-05 ; 0.415868 -2.675883e-05 2.780000e-04 4.390000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 24 - CA_TTR_1 CD_TTR_3 1 9.106343e-03 1.325275e-04 ; 0.494114 1.564307e-01 5.637100e-02 9.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 25 - CA_TTR_1 N_TTR_5 1 3.033134e-03 2.527424e-05 ; 0.450261 9.100076e-02 2.392377e-03 1.839800e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 2 33 - CA_TTR_1 C_TTR_5 1 3.718732e-03 3.193222e-05 ; 0.452521 1.082681e-01 3.700035e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 2 36 - CA_TTR_1 O_TTR_5 1 3.329767e-04 3.527156e-07 ; 0.319278 7.858561e-02 1.748515e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 37 - CA_TTR_1 CA_TTR_6 1 7.560565e-03 1.176648e-04 ; 0.499669 1.214513e-01 5.161655e-03 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 2 39 - CA_TTR_1 CB_TTR_6 1 4.753629e-03 6.017404e-05 ; 0.482759 9.388178e-02 2.572922e-03 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 2 40 - CA_TTR_1 O_TTR_6 1 0.000000e+00 4.328267e-06 ; 0.357294 -4.328267e-06 1.692425e-04 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 45 - CA_TTR_1 N_TTR_7 1 0.000000e+00 8.001013e-06 ; 0.376064 -8.001013e-06 1.504025e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 2 46 - CA_TTR_1 C_TTR_7 1 0.000000e+00 1.793022e-05 ; 0.402222 -1.793022e-05 1.066750e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 2 52 - CA_TTR_1 O_TTR_7 1 0.000000e+00 4.839904e-06 ; 0.360637 -4.839904e-06 6.063000e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 53 - CA_TTR_1 N_TTR_8 1 0.000000e+00 8.196432e-06 ; 0.376821 -8.196432e-06 1.213075e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 2 54 - CA_TTR_1 CA_TTR_8 1 5.709961e-03 1.108426e-04 ; 0.518417 7.353592e-02 1.539175e-03 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 2 55 - CA_TTR_1 CB_TTR_8 1 3.216619e-03 2.437560e-05 ; 0.443193 1.061167e-01 3.504377e-03 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 2 56 - CA_TTR_1 OG_TTR_8 1 5.947089e-04 1.112681e-06 ; 0.351030 7.946540e-02 1.787797e-03 5.502000e-05 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 2 57 - CA_TTR_1 C_TTR_8 1 0.000000e+00 1.520708e-05 ; 0.396738 -1.520708e-05 6.069750e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 2 58 - CA_TTR_1 O_TTR_8 1 0.000000e+00 4.839534e-06 ; 0.360634 -4.839534e-06 6.067500e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 59 - CA_TTR_1 CB_TTR_9 1 0.000000e+00 2.863838e-05 ; 0.418227 -2.863838e-05 1.973525e-04 1.002650e-04 0.001408 0.000240 2.797701e-05 0.605250 True native_MD 2 62 - CA_TTR_1 O_TTR_9 1 0.000000e+00 7.303518e-06 ; 0.373217 -7.303518e-06 4.325000e-07 6.809250e-05 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 66 - CA_TTR_1 CA_TTR_10 1 0.000000e+00 7.015965e-05 ; 0.450651 -7.015965e-05 1.338525e-04 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 2 68 - CA_TTR_1 CB_TTR_10 1 6.797938e-03 1.526477e-04 ; 0.531152 7.568401e-02 5.172000e-03 5.280000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 69 - CA_TTR_1 CG_TTR_10 1 6.576538e-03 8.786856e-05 ; 0.487124 1.230555e-01 1.807400e-02 2.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 70 - CA_TTR_1 CD1_TTR_10 1 6.471919e-03 4.688057e-05 ; 0.439872 2.233640e-01 2.556740e-01 5.060000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 71 - CA_TTR_1 CD2_TTR_10 1 6.471919e-03 4.688057e-05 ; 0.439872 2.233640e-01 2.556740e-01 5.060000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 72 - CA_TTR_1 CE1_TTR_10 1 5.093344e-03 2.700146e-05 ; 0.417571 2.401922e-01 5.145150e-01 9.040000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 73 - CA_TTR_1 CE2_TTR_10 1 5.093344e-03 2.700146e-05 ; 0.417571 2.401922e-01 5.145150e-01 9.040000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 74 - CA_TTR_1 CZ_TTR_10 1 6.989949e-03 5.188809e-05 ; 0.441671 2.354075e-01 5.452240e-01 1.087000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 75 - CA_TTR_1 OH_TTR_10 1 2.900119e-03 1.012153e-05 ; 0.389468 2.077425e-01 3.524170e-01 1.459000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 76 - CA_TTR_1 O_TTR_10 1 0.000000e+00 4.642995e-06 ; 0.359390 -4.642995e-06 9.000500e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 78 - CA_TTR_1 CA_TTR_11 1 2.040286e-02 3.872917e-04 ; 0.516485 2.687101e-01 9.235280e-01 7.640000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 80 - CA_TTR_1 CB_TTR_11 1 1.077203e-02 1.225612e-04 ; 0.474252 2.366910e-01 4.872300e-01 9.390000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 81 - CA_TTR_1 OG_TTR_11 1 1.604031e-03 2.757799e-06 ; 0.346119 2.332401e-01 3.318750e-01 4.400000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 82 - CA_TTR_1 C_TTR_11 1 4.557326e-03 1.892729e-05 ; 0.400925 2.743291e-01 9.824350e-01 4.240000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 83 - CA_TTR_1 O1_TTR_11 1 1.421815e-03 1.856263e-06 ; 0.330597 2.722618e-01 9.302300e-01 2.910000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 2 84 - CA_TTR_1 O2_TTR_11 1 1.421815e-03 1.856263e-06 ; 0.330597 2.722618e-01 9.302300e-01 2.910000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 2 85 - CB_TTR_1 CB_TTR_1 1 4.799576e-03 2.097345e-05 ; 0.404338 2.745844e-01 9.890830e-01 1.630000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 3 - CB_TTR_1 CG_TTR_1 1 3.351730e-03 1.024720e-05 ; 0.380969 2.740771e-01 9.759180e-01 7.900000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 4 - CB_TTR_1 CD1_TTR_1 1 1.547431e-03 2.219964e-06 ; 0.335832 2.696601e-01 8.684520e-01 2.130000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 5 - CB_TTR_1 CD2_TTR_1 1 1.547431e-03 2.219964e-06 ; 0.335832 2.696601e-01 8.684520e-01 2.130000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 6 - CB_TTR_1 CE1_TTR_1 1 1.289059e-03 1.682943e-06 ; 0.330597 2.468406e-01 4.753190e-01 3.570000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 7 - CB_TTR_1 CE2_TTR_1 1 1.289059e-03 1.682943e-06 ; 0.330597 2.468406e-01 4.753190e-01 3.570000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 8 - CB_TTR_1 CZ_TTR_1 1 2.896223e-03 8.313078e-06 ; 0.376983 2.522563e-01 5.484140e-01 3.660000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 9 - CB_TTR_1 OH_TTR_1 1 2.968094e-03 1.146040e-05 ; 0.396084 1.921743e-01 1.121790e-01 5.350000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 10 - CB_TTR_1 C_TTR_1 1 8.510171e-03 6.860770e-05 ; 0.447788 2.639027e-01 7.459390e-01 4.600000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 11 - CB_TTR_1 O_TTR_1 1 2.511098e-03 5.886128e-06 ; 0.364469 2.678168e-01 8.271830e-01 7.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 3 12 - CB_TTR_1 N_TTR_2 1 6.324703e-03 3.951599e-05 ; 0.429163 2.530740e-01 5.603870e-01 3.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 3 13 - CB_TTR_1 CA_TTR_2 1 2.038121e-02 4.397839e-04 ; 0.527637 2.361353e-01 3.582490e-01 1.500000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 14 - CB_TTR_1 CB_TTR_2 1 1.510406e-02 3.429646e-04 ; 0.532140 1.662946e-01 5.663000e-02 6.140000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 15 - CB_TTR_1 OG1_TTR_2 1 0.000000e+00 4.311406e-06 ; 0.357178 -4.311406e-06 1.300000e-05 2.520000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 16 - CB_TTR_1 CG2_TTR_2 1 0.000000e+00 1.488395e-05 ; 0.396029 -1.488395e-05 8.400000e-05 5.410000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 17 - CB_TTR_1 C_TTR_2 1 0.000000e+00 6.776061e-06 ; 0.370893 -6.776061e-06 4.220000e-04 5.000000e-06 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 18 - CB_TTR_1 O_TTR_2 1 1.690711e-03 9.058543e-06 ; 0.418310 7.888974e-02 5.629000e-03 3.000000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 3 19 - CB_TTR_1 CA_TTR_3 1 0.000000e+00 5.088717e-05 ; 0.438750 -5.088717e-05 9.000000e-06 1.290000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 21 - CB_TTR_1 CB_TTR_3 1 0.000000e+00 4.137300e-05 ; 0.431247 -4.137300e-05 7.900000e-05 3.020000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 22 - CB_TTR_1 CG1_TTR_3 1 6.718381e-03 8.608607e-05 ; 0.483739 1.310800e-01 2.234100e-02 3.840000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 23 - CB_TTR_1 CG2_TTR_3 1 0.000000e+00 1.219404e-05 ; 0.389504 -1.219404e-05 4.580000e-04 3.530000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 24 - CB_TTR_1 CD_TTR_3 1 5.336551e-03 4.117469e-05 ; 0.444524 1.729144e-01 6.745000e-02 6.820000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 25 - CB_TTR_1 N_TTR_5 1 1.427975e-03 4.177416e-06 ; 0.378179 1.220320e-01 5.237902e-03 2.015725e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 33 - CB_TTR_1 C_TTR_5 1 1.299564e-03 2.885308e-06 ; 0.361187 1.463332e-01 9.675560e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 36 - CB_TTR_1 O_TTR_5 1 4.261669e-04 3.669907e-07 ; 0.308446 1.237213e-01 5.466185e-03 9.899500e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 37 - CB_TTR_1 N_TTR_6 1 1.195532e-03 2.699433e-06 ; 0.362203 1.323700e-01 6.800452e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 38 - CB_TTR_1 CA_TTR_6 1 2.658045e-03 1.157020e-05 ; 0.404076 1.526595e-01 1.135163e-02 1.756400e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 39 - CB_TTR_1 CB_TTR_6 1 2.344096e-03 1.015700e-05 ; 0.403768 1.352463e-01 7.312787e-03 1.002625e-04 0.001408 0.000240 1.543890e-05 0.575996 True native_MD 3 40 - CB_TTR_1 C_TTR_6 1 9.404522e-04 3.082892e-06 ; 0.385422 7.172245e-02 1.470277e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 44 - CB_TTR_1 CA_TTR_7 1 4.740089e-03 4.433308e-05 ; 0.459012 1.267025e-01 5.893590e-03 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 47 - CB_TTR_1 CB_TTR_7 1 3.500737e-03 2.442202e-05 ; 0.437123 1.254520e-01 5.710387e-03 7.088000e-05 0.001408 0.000240 1.543890e-05 0.575996 True native_MD 3 48 - CB_TTR_1 C_TTR_7 1 0.000000e+00 6.610076e-06 ; 0.370127 -6.610076e-06 1.671200e-04 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 52 - CB_TTR_1 O_TTR_7 1 0.000000e+00 2.181740e-06 ; 0.337469 -2.181740e-06 1.209450e-04 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 53 - CB_TTR_1 CA_TTR_8 1 2.251988e-03 1.514170e-05 ; 0.434445 8.373313e-02 1.991240e-03 6.331250e-05 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 55 - CB_TTR_1 OG_TTR_8 1 3.141797e-04 3.139479e-07 ; 0.316189 7.860294e-02 1.749280e-03 1.862500e-06 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 3 57 - CB_TTR_1 C_TTR_8 1 0.000000e+00 6.394117e-06 ; 0.369104 -6.394117e-06 2.220375e-04 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 58 - CB_TTR_1 O_TTR_8 1 0.000000e+00 2.093527e-06 ; 0.336310 -2.093527e-06 1.741725e-04 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 59 - CB_TTR_1 N_TTR_9 1 0.000000e+00 3.813338e-06 ; 0.353543 -3.813338e-06 1.760625e-04 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 60 - CB_TTR_1 CB_TTR_9 1 0.000000e+00 1.463411e-05 ; 0.395470 -1.463411e-05 3.980000e-04 3.970000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 3 62 - CB_TTR_1 C_TTR_9 1 0.000000e+00 6.964564e-06 ; 0.371742 -6.964564e-06 1.048275e-04 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 65 - CB_TTR_1 O_TTR_9 1 0.000000e+00 2.293059e-06 ; 0.338871 -2.293059e-06 7.633250e-05 3.162500e-06 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 66 - CB_TTR_1 N_TTR_10 1 0.000000e+00 3.978451e-06 ; 0.354794 -3.978451e-06 1.210900e-04 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 67 - CB_TTR_1 CA_TTR_10 1 7.628448e-03 1.800433e-04 ; 0.535579 8.080447e-02 5.921000e-03 2.770000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 68 - CB_TTR_1 CB_TTR_10 1 1.095083e-02 1.342221e-04 ; 0.480171 2.233625e-01 2.556640e-01 4.800000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 69 - CB_TTR_1 CG_TTR_10 1 6.157745e-03 3.723198e-05 ; 0.426824 2.546052e-01 5.835160e-01 3.460000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 70 - CB_TTR_1 CD1_TTR_10 1 2.870838e-03 7.817915e-06 ; 0.373692 2.635521e-01 7.390630e-01 5.510000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 71 - CB_TTR_1 CD2_TTR_10 1 2.870838e-03 7.817915e-06 ; 0.373692 2.635521e-01 7.390630e-01 5.510000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 72 - CB_TTR_1 CE1_TTR_10 1 1.954667e-03 3.662636e-06 ; 0.351118 2.607905e-01 8.619860e-01 8.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 73 - CB_TTR_1 CE2_TTR_10 1 1.954667e-03 3.662636e-06 ; 0.351118 2.607905e-01 8.619860e-01 8.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 74 - CB_TTR_1 CZ_TTR_10 1 2.081868e-03 4.241650e-06 ; 0.356052 2.554535e-01 9.113280e-01 1.070000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 75 - CB_TTR_1 OH_TTR_10 1 1.388425e-03 2.077227e-06 ; 0.338190 2.320069e-01 6.088840e-01 1.328000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 76 - CB_TTR_1 C_TTR_10 1 0.000000e+00 6.761068e-06 ; 0.370824 -6.761068e-06 1.370100e-04 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 77 - CB_TTR_1 O_TTR_10 1 0.000000e+00 2.119745e-06 ; 0.336659 -2.119745e-06 1.562800e-04 1.700250e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 78 - CB_TTR_1 N_TTR_11 1 0.000000e+00 4.276628e-06 ; 0.356937 -4.276628e-06 6.159500e-05 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 79 - CB_TTR_1 CA_TTR_11 1 1.601900e-02 2.542046e-04 ; 0.501293 2.523639e-01 5.499740e-01 6.270000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 80 - CB_TTR_1 CB_TTR_11 1 1.184971e-02 1.594346e-04 ; 0.487692 2.201774e-01 2.650140e-01 7.900000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 81 - CB_TTR_1 OG_TTR_11 1 2.986935e-03 1.227200e-05 ; 0.400204 1.817507e-01 8.518100e-02 4.620000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 82 - CB_TTR_1 C_TTR_11 1 5.749473e-03 3.070799e-05 ; 0.418091 2.691192e-01 8.561340e-01 3.520000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 83 - CB_TTR_1 O1_TTR_11 1 1.113375e-03 1.182341e-06 ; 0.319411 2.621080e-01 7.114050e-01 2.650000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 3 84 - CB_TTR_1 O2_TTR_11 1 1.113375e-03 1.182341e-06 ; 0.319411 2.621080e-01 7.114050e-01 2.650000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 3 85 - CG_TTR_1 CG_TTR_1 1 4.521819e-03 1.935772e-05 ; 0.402955 2.640658e-01 7.491600e-01 1.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 4 - CG_TTR_1 CD1_TTR_1 1 1.867215e-03 3.200286e-06 ; 0.345939 2.723578e-01 9.325920e-01 6.300000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 5 - CG_TTR_1 CD2_TTR_1 1 1.867215e-03 3.200286e-06 ; 0.345939 2.723578e-01 9.325920e-01 6.300000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 6 - CG_TTR_1 CE1_TTR_1 1 1.398725e-03 1.873358e-06 ; 0.332008 2.610860e-01 6.924580e-01 1.190000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 7 - CG_TTR_1 CE2_TTR_1 1 1.398725e-03 1.873358e-06 ; 0.332008 2.610860e-01 6.924580e-01 1.190000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 8 - CG_TTR_1 CZ_TTR_1 1 2.069613e-03 4.100667e-06 ; 0.354400 2.611344e-01 6.933430e-01 8.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 9 - CG_TTR_1 OH_TTR_1 1 1.269760e-03 1.889745e-06 ; 0.337894 2.132948e-01 1.959670e-01 2.090000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 10 - CG_TTR_1 C_TTR_1 1 2.443071e-03 1.647445e-05 ; 0.434656 9.057355e-02 7.664000e-03 8.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 11 - CG_TTR_1 O_TTR_1 1 2.251642e-03 7.251838e-06 ; 0.384289 1.747795e-01 7.085600e-02 3.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 4 12 - CG_TTR_1 N_TTR_2 1 0.000000e+00 2.226756e-06 ; 0.338044 -2.226756e-06 2.200000e-05 1.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 4 13 - CG_TTR_1 CG1_TTR_3 1 0.000000e+00 1.204745e-05 ; 0.389112 -1.204745e-05 1.000000e-06 2.410000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 4 23 - CG_TTR_1 C_TTR_4 1 1.758141e-03 8.153596e-06 ; 0.408366 9.477594e-02 2.631680e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 31 - CG_TTR_1 O_TTR_4 1 9.063939e-04 2.035579e-06 ; 0.361878 1.008988e-01 3.071737e-03 1.979400e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 32 - CG_TTR_1 N_TTR_5 1 1.050958e-03 3.416952e-06 ; 0.384895 8.081129e-02 1.849605e-03 1.000050e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 33 - CG_TTR_1 CA_TTR_5 1 1.556692e-03 4.219179e-06 ; 0.373397 1.435878e-01 9.027480e-03 1.223325e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 34 - CG_TTR_1 C_TTR_5 1 8.065880e-04 1.328442e-06 ; 0.343649 1.224337e-01 5.291312e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 36 - CG_TTR_1 O_TTR_5 1 3.898587e-04 3.354509e-07 ; 0.308404 1.132728e-01 4.198492e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 37 - CG_TTR_1 N_TTR_6 1 7.625184e-04 1.325699e-06 ; 0.346763 1.096468e-01 3.831120e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 38 - CG_TTR_1 CA_TTR_6 1 1.916357e-03 6.633914e-06 ; 0.388940 1.383959e-01 7.918172e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 39 - CG_TTR_1 CB_TTR_6 1 7.502754e-04 1.352675e-06 ; 0.348869 1.040370e-01 3.325077e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 40 - CG_TTR_1 CG_TTR_6 1 3.084085e-03 1.671581e-05 ; 0.419115 1.422543e-01 8.728535e-03 1.002650e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 41 - CG_TTR_1 C_TTR_6 1 1.422977e-03 7.147884e-06 ; 0.413838 7.082036e-02 1.437162e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 44 - CG_TTR_1 CA_TTR_7 1 2.682231e-03 1.160323e-05 ; 0.403658 1.550078e-01 1.204515e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 47 - CG_TTR_1 CB_TTR_7 1 2.017979e-03 7.505652e-06 ; 0.393621 1.356391e-01 7.385687e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 48 - CG_TTR_1 CG_TTR_7 1 2.040148e-03 5.916831e-06 ; 0.377634 1.758628e-01 2.039554e-02 1.072100e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 49 - CG_TTR_1 CA_TTR_8 1 1.032369e-03 2.951606e-06 ; 0.376736 9.027163e-02 2.348730e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 55 - CG_TTR_1 CB_TTR_8 1 6.974744e-04 1.293292e-06 ; 0.350505 9.403728e-02 2.583045e-03 9.894000e-05 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 56 - CG_TTR_1 OG_TTR_8 1 4.511370e-04 6.848435e-07 ; 0.339011 7.429603e-02 1.569005e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 4 57 - CG_TTR_1 C_TTR_8 1 0.000000e+00 2.908776e-06 ; 0.345655 -2.908776e-06 8.887000e-05 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 58 - CG_TTR_1 N_TTR_9 1 0.000000e+00 1.664914e-06 ; 0.329951 -1.664914e-06 1.010650e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 60 - CG_TTR_1 CA_TTR_9 1 0.000000e+00 2.132855e-05 ; 0.408081 -2.132855e-05 7.000000e-06 1.110000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 61 - CG_TTR_1 CB_TTR_9 1 5.081276e-03 4.345622e-05 ; 0.452217 1.485366e-01 3.542800e-02 1.850000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 4 62 - CG_TTR_1 CG_TTR_9 1 5.024103e-03 4.049049e-05 ; 0.447764 1.558490e-01 4.297600e-02 3.400000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 4 63 - CG_TTR_1 C_TTR_9 1 0.000000e+00 2.703305e-06 ; 0.343551 -2.703305e-06 1.717625e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 65 - CG_TTR_1 O_TTR_9 1 0.000000e+00 8.860934e-07 ; 0.313057 -8.860934e-07 1.324100e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 66 - CG_TTR_1 CA_TTR_10 1 7.452776e-03 1.067133e-04 ; 0.492777 1.301241e-01 2.178400e-02 1.180000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 68 - CG_TTR_1 CB_TTR_10 1 5.617378e-03 3.073714e-05 ; 0.419780 2.566515e-01 6.159220e-01 2.980000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 4 69 - CG_TTR_1 CG_TTR_10 1 3.417366e-03 1.102926e-05 ; 0.384423 2.647139e-01 7.620940e-01 1.990000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 70 - CG_TTR_1 CD1_TTR_10 1 1.540599e-03 2.252894e-06 ; 0.336906 2.633774e-01 7.356620e-01 4.070000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 71 - CG_TTR_1 CD2_TTR_10 1 1.540599e-03 2.252894e-06 ; 0.336906 2.633774e-01 7.356620e-01 4.070000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 72 - CG_TTR_1 CE1_TTR_10 1 1.629831e-03 2.518677e-06 ; 0.340020 2.636652e-01 7.412740e-01 6.240000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 73 - CG_TTR_1 CE2_TTR_10 1 1.629831e-03 2.518677e-06 ; 0.340020 2.636652e-01 7.412740e-01 6.240000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 74 - CG_TTR_1 CZ_TTR_10 1 2.719318e-03 7.191399e-06 ; 0.371871 2.570672e-01 6.719300e-01 7.560000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 75 - CG_TTR_1 OH_TTR_10 1 1.588347e-03 3.516616e-06 ; 0.361019 1.793519e-01 1.103470e-01 9.670000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 76 - CG_TTR_1 C_TTR_10 1 0.000000e+00 2.740743e-06 ; 0.343945 -2.740743e-06 1.523300e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 77 - CG_TTR_1 O_TTR_10 1 0.000000e+00 8.328111e-07 ; 0.311443 -8.328111e-07 2.265250e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 78 - CG_TTR_1 N_TTR_11 1 0.000000e+00 1.960947e-06 ; 0.334482 -1.960947e-06 1.968750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 79 - CG_TTR_1 CA_TTR_11 1 1.019889e-02 9.902824e-05 ; 0.461886 2.625951e-01 7.206160e-01 2.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 80 - CG_TTR_1 CB_TTR_11 1 6.963931e-03 4.803636e-05 ; 0.436301 2.523939e-01 5.504110e-01 4.650000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 4 81 - CG_TTR_1 OG_TTR_11 1 1.660330e-03 3.613569e-06 ; 0.359990 1.907184e-01 1.079470e-01 2.340000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 82 - CG_TTR_1 C_TTR_11 1 3.261756e-03 9.908354e-06 ; 0.380562 2.684364e-01 8.408320e-01 1.410000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 83 - CG_TTR_1 O1_TTR_11 1 6.804302e-04 4.451279e-07 ; 0.294634 2.600293e-01 6.733990e-01 1.250000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 4 84 - CG_TTR_1 O2_TTR_11 1 6.804302e-04 4.451279e-07 ; 0.294634 2.600293e-01 6.733990e-01 1.250000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 4 85 - CD1_TTR_1 CD1_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 9.701150e-01 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 5 - CD1_TTR_1 CD2_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 9.701150e-01 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 6 - CD1_TTR_1 CE1_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 9.065300e-01 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 7 - CD1_TTR_1 CE2_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 9.065300e-01 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 8 - CD1_TTR_1 CZ_TTR_1 1 1.226342e-03 1.390499e-06 ; 0.322919 2.703910e-01 8.853810e-01 3.090000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 9 - CD1_TTR_1 OH_TTR_1 1 8.290926e-04 7.495908e-07 ; 0.310959 2.292566e-01 2.987310e-01 3.310000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 10 - CD1_TTR_1 C_TTR_1 1 3.707498e-03 2.198828e-05 ; 0.425453 1.562826e-01 4.347100e-02 8.900000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 11 - CD1_TTR_1 O_TTR_1 1 1.573008e-03 3.380487e-06 ; 0.359232 1.829881e-01 8.801100e-02 9.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 5 12 - CD1_TTR_1 N_TTR_2 1 0.000000e+00 1.627144e-06 ; 0.329321 -1.627144e-06 3.950000e-04 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 5 13 - CD1_TTR_1 CA_TTR_2 1 0.000000e+00 1.877445e-05 ; 0.403767 -1.877445e-05 2.900000e-05 2.340000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 14 - CD1_TTR_1 CB_TTR_3 1 0.000000e+00 1.656817e-05 ; 0.399582 -1.656817e-05 9.900000e-05 4.080000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 22 - CD1_TTR_1 CG1_TTR_3 1 3.615122e-03 2.916335e-05 ; 0.447836 1.120337e-01 1.350900e-02 4.320000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 23 - CD1_TTR_1 CG2_TTR_3 1 0.000000e+00 5.720400e-06 ; 0.365695 -5.720400e-06 1.520000e-04 4.540000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 24 - CD1_TTR_1 CD_TTR_3 1 1.689937e-03 5.757064e-06 ; 0.387902 1.240167e-01 2.077100e-02 7.850000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 25 - CD1_TTR_1 C_TTR_4 1 1.157762e-03 2.978278e-06 ; 0.370161 1.125157e-01 4.118985e-03 1.002550e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 31 - CD1_TTR_1 O_TTR_4 1 4.906262e-04 6.141407e-07 ; 0.328286 9.798815e-02 2.854055e-03 1.000700e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 32 - CD1_TTR_1 N_TTR_5 1 8.166322e-04 1.623377e-06 ; 0.354595 1.027008e-01 3.214747e-03 1.098025e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 33 - CD1_TTR_1 C_TTR_5 1 7.488492e-04 1.050121e-06 ; 0.334560 1.335026e-01 6.997755e-03 1.002375e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 36 - CD1_TTR_1 O_TTR_5 1 4.040885e-04 3.161947e-07 ; 0.303561 1.291036e-01 6.262015e-03 1.002325e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 37 - CD1_TTR_1 N_TTR_6 1 6.742488e-04 9.261121e-07 ; 0.333406 1.227204e-01 5.329762e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 38 - CD1_TTR_1 CA_TTR_6 1 1.767992e-03 4.824758e-06 ; 0.373823 1.619664e-01 1.435917e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 39 - CD1_TTR_1 CB_TTR_6 1 8.897893e-04 1.888010e-06 ; 0.358470 1.048359e-01 3.392842e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 5 40 - CD1_TTR_1 CG_TTR_6 1 1.938060e-03 6.298712e-06 ; 0.384870 1.490811e-01 1.037082e-02 1.775425e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 41 - CD1_TTR_1 C_TTR_6 1 1.316009e-03 3.042859e-06 ; 0.363639 1.422906e-01 8.736532e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 44 - CD1_TTR_1 O_TTR_6 1 4.044799e-04 5.222503e-07 ; 0.329987 7.831683e-02 1.736687e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 45 - CD1_TTR_1 N_TTR_7 1 8.364093e-04 1.363284e-06 ; 0.343053 1.282896e-01 6.134600e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 46 - CD1_TTR_1 CA_TTR_7 1 1.858761e-03 4.940386e-06 ; 0.372183 1.748341e-01 1.987253e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 47 - CD1_TTR_1 CB_TTR_7 1 1.528864e-03 3.683628e-06 ; 0.366143 1.586361e-01 1.320096e-02 1.000900e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 5 48 - CD1_TTR_1 CG_TTR_7 1 0.000000e+00 1.892618e-05 ; 0.404038 -1.892618e-05 5.200000e-05 1.367000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 49 - CD1_TTR_1 CD1_TTR_7 1 0.000000e+00 5.087025e-06 ; 0.362136 -5.087025e-06 6.960000e-04 1.212000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 50 - CD1_TTR_1 CD2_TTR_7 1 0.000000e+00 5.087025e-06 ; 0.362136 -5.087025e-06 6.960000e-04 1.212000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 51 - CD1_TTR_1 C_TTR_7 1 9.889965e-04 3.223857e-06 ; 0.385062 7.584967e-02 1.631787e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 52 - CD1_TTR_1 N_TTR_8 1 8.585400e-04 2.197979e-06 ; 0.369866 8.383734e-02 1.996487e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 54 - CD1_TTR_1 CA_TTR_8 1 7.435014e-04 1.304859e-06 ; 0.347307 1.059108e-01 3.486195e-03 1.509250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 55 - CD1_TTR_1 OG_TTR_8 1 1.629143e-04 8.784513e-08 ; 0.285294 7.553374e-02 1.618820e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 5 57 - CD1_TTR_1 CA_TTR_9 1 3.965581e-03 5.537350e-05 ; 0.490719 7.099892e-02 4.570000e-03 2.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 61 - CD1_TTR_1 CB_TTR_9 1 5.126318e-03 3.072447e-05 ; 0.426200 2.138290e-01 1.987520e-01 4.410000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 5 62 - CD1_TTR_1 CG_TTR_9 1 4.900853e-03 2.826873e-05 ; 0.423486 2.124111e-01 1.914460e-01 5.880000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 5 63 - CD1_TTR_1 CD_TTR_9 1 0.000000e+00 5.791410e-06 ; 0.366071 -5.791410e-06 5.250000e-04 3.960000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 5 64 - CD1_TTR_1 CA_TTR_10 1 7.506371e-03 5.802139e-05 ; 0.444658 2.427795e-01 4.269730e-01 2.730000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 68 - CD1_TTR_1 CB_TTR_10 1 2.490097e-03 5.650665e-06 ; 0.362505 2.743297e-01 9.824520e-01 5.040000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 69 - CD1_TTR_1 CG_TTR_10 1 1.639382e-03 2.450321e-06 ; 0.338135 2.742063e-01 9.792550e-01 3.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 70 - CD1_TTR_1 CD1_TTR_10 1 9.797723e-04 1.021232e-06 ; 0.318420 2.349989e-01 3.476560e-01 5.910000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 71 - CD1_TTR_1 CD2_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 9.262010e-01 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 72 - CD1_TTR_1 CE1_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 3.311120e-01 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 73 - CD1_TTR_1 CE2_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 3.311120e-01 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 74 - CD1_TTR_1 CZ_TTR_10 1 2.153942e-03 4.684186e-06 ; 0.359943 2.476133e-01 7.110950e-01 1.027000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 75 - CD1_TTR_1 OH_TTR_10 1 1.214282e-03 2.454647e-06 ; 0.355586 1.501725e-01 6.098200e-02 1.155000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 76 - CD1_TTR_1 C_TTR_10 1 2.986539e-03 1.900947e-05 ; 0.430494 1.173023e-01 1.552600e-02 6.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 77 - CD1_TTR_1 O_TTR_10 1 0.000000e+00 8.399484e-07 ; 0.311665 -8.399484e-07 6.250000e-04 1.360000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 5 78 - CD1_TTR_1 N_TTR_11 1 1.891036e-03 9.275137e-06 ; 0.412196 9.638717e-02 8.936000e-03 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 5 79 - CD1_TTR_1 CA_TTR_11 1 4.432877e-03 1.824683e-05 ; 0.400329 2.692303e-01 8.586510e-01 5.290000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 80 - CD1_TTR_1 CB_TTR_11 1 2.995710e-03 8.815592e-06 ; 0.378552 2.545002e-01 5.818990e-01 6.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 81 - CD1_TTR_1 OG_TTR_11 1 7.754605e-04 6.765444e-07 ; 0.309117 2.222098e-01 2.479970e-01 4.190000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 82 - CD1_TTR_1 C_TTR_11 1 1.380105e-03 1.759261e-06 ; 0.329283 2.706661e-01 8.918390e-01 3.130000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 83 - CD1_TTR_1 O1_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 7.469810e-01 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 5 84 - CD1_TTR_1 O2_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 7.469810e-01 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 5 85 - CD2_TTR_1 CD2_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 9.701150e-01 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 6 - CD2_TTR_1 CE1_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 9.065300e-01 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 7 - CD2_TTR_1 CE2_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 9.065300e-01 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 8 - CD2_TTR_1 CZ_TTR_1 1 1.226342e-03 1.390499e-06 ; 0.322919 2.703910e-01 8.853810e-01 3.090000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 9 - CD2_TTR_1 OH_TTR_1 1 8.290926e-04 7.495908e-07 ; 0.310959 2.292566e-01 2.987310e-01 3.310000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 10 - CD2_TTR_1 C_TTR_1 1 3.707498e-03 2.198828e-05 ; 0.425453 1.562826e-01 4.347100e-02 8.900000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 11 - CD2_TTR_1 O_TTR_1 1 1.573008e-03 3.380487e-06 ; 0.359232 1.829881e-01 8.801100e-02 9.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 6 12 - CD2_TTR_1 N_TTR_2 1 0.000000e+00 1.627144e-06 ; 0.329321 -1.627144e-06 3.950000e-04 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 6 13 - CD2_TTR_1 CA_TTR_2 1 0.000000e+00 1.877445e-05 ; 0.403767 -1.877445e-05 2.900000e-05 2.340000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 14 - CD2_TTR_1 CB_TTR_3 1 0.000000e+00 1.656817e-05 ; 0.399582 -1.656817e-05 9.900000e-05 4.080000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 22 - CD2_TTR_1 CG1_TTR_3 1 3.615122e-03 2.916335e-05 ; 0.447836 1.120337e-01 1.350900e-02 4.320000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 23 - CD2_TTR_1 CG2_TTR_3 1 0.000000e+00 5.720400e-06 ; 0.365695 -5.720400e-06 1.520000e-04 4.540000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 24 - CD2_TTR_1 CD_TTR_3 1 1.689937e-03 5.757064e-06 ; 0.387902 1.240167e-01 2.077100e-02 7.850000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 25 - CD2_TTR_1 C_TTR_4 1 1.157762e-03 2.978278e-06 ; 0.370161 1.125157e-01 4.118985e-03 1.002550e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 31 - CD2_TTR_1 O_TTR_4 1 4.906262e-04 6.141407e-07 ; 0.328286 9.798815e-02 2.854055e-03 1.000700e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 32 - CD2_TTR_1 N_TTR_5 1 8.166322e-04 1.623377e-06 ; 0.354595 1.027008e-01 3.214747e-03 1.098025e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 33 - CD2_TTR_1 C_TTR_5 1 7.488492e-04 1.050121e-06 ; 0.334560 1.335026e-01 6.997755e-03 1.002375e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 36 - CD2_TTR_1 O_TTR_5 1 4.040885e-04 3.161947e-07 ; 0.303561 1.291036e-01 6.262015e-03 1.002325e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 37 - CD2_TTR_1 N_TTR_6 1 6.742488e-04 9.261121e-07 ; 0.333406 1.227204e-01 5.329762e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 38 - CD2_TTR_1 CA_TTR_6 1 1.767992e-03 4.824758e-06 ; 0.373823 1.619664e-01 1.435917e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 39 - CD2_TTR_1 CB_TTR_6 1 8.897893e-04 1.888010e-06 ; 0.358470 1.048359e-01 3.392842e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 6 40 - CD2_TTR_1 CG_TTR_6 1 1.938060e-03 6.298712e-06 ; 0.384870 1.490811e-01 1.037082e-02 1.775425e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 41 - CD2_TTR_1 C_TTR_6 1 1.316009e-03 3.042859e-06 ; 0.363639 1.422906e-01 8.736532e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 44 - CD2_TTR_1 O_TTR_6 1 4.044799e-04 5.222503e-07 ; 0.329987 7.831683e-02 1.736687e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 45 - CD2_TTR_1 N_TTR_7 1 8.364093e-04 1.363284e-06 ; 0.343053 1.282896e-01 6.134600e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 46 - CD2_TTR_1 CA_TTR_7 1 1.858761e-03 4.940386e-06 ; 0.372183 1.748341e-01 1.987253e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 47 - CD2_TTR_1 CB_TTR_7 1 1.528864e-03 3.683628e-06 ; 0.366143 1.586361e-01 1.320096e-02 1.000900e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 6 48 - CD2_TTR_1 CG_TTR_7 1 0.000000e+00 1.892618e-05 ; 0.404038 -1.892618e-05 5.200000e-05 1.367000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 49 - CD2_TTR_1 CD1_TTR_7 1 0.000000e+00 5.087025e-06 ; 0.362136 -5.087025e-06 6.960000e-04 1.212000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 50 - CD2_TTR_1 CD2_TTR_7 1 0.000000e+00 5.087025e-06 ; 0.362136 -5.087025e-06 6.960000e-04 1.212000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 51 - CD2_TTR_1 C_TTR_7 1 9.889965e-04 3.223857e-06 ; 0.385062 7.584967e-02 1.631787e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 52 - CD2_TTR_1 N_TTR_8 1 8.585400e-04 2.197979e-06 ; 0.369866 8.383734e-02 1.996487e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 54 - CD2_TTR_1 CA_TTR_8 1 7.435014e-04 1.304859e-06 ; 0.347307 1.059108e-01 3.486195e-03 1.509250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 55 - CD2_TTR_1 OG_TTR_8 1 1.629143e-04 8.784513e-08 ; 0.285294 7.553374e-02 1.618820e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 6 57 - CD2_TTR_1 CA_TTR_9 1 3.965581e-03 5.537350e-05 ; 0.490719 7.099892e-02 4.570000e-03 2.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 61 - CD2_TTR_1 CB_TTR_9 1 5.126318e-03 3.072447e-05 ; 0.426200 2.138290e-01 1.987520e-01 4.410000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 6 62 - CD2_TTR_1 CG_TTR_9 1 4.900853e-03 2.826873e-05 ; 0.423486 2.124111e-01 1.914460e-01 5.880000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 6 63 - CD2_TTR_1 CD_TTR_9 1 0.000000e+00 5.791410e-06 ; 0.366071 -5.791410e-06 5.250000e-04 3.960000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 6 64 - CD2_TTR_1 CA_TTR_10 1 7.506371e-03 5.802139e-05 ; 0.444658 2.427795e-01 4.269730e-01 2.730000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 68 - CD2_TTR_1 CB_TTR_10 1 2.490097e-03 5.650665e-06 ; 0.362505 2.743297e-01 9.824520e-01 5.040000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 69 - CD2_TTR_1 CG_TTR_10 1 1.639382e-03 2.450321e-06 ; 0.338135 2.742063e-01 9.792550e-01 3.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 70 - CD2_TTR_1 CD1_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 9.262010e-01 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 71 - CD2_TTR_1 CD2_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 9.262010e-01 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 72 - CD2_TTR_1 CE1_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 3.311120e-01 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 73 - CD2_TTR_1 CE2_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 3.311120e-01 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 74 - CD2_TTR_1 CZ_TTR_10 1 2.153942e-03 4.684186e-06 ; 0.359943 2.476133e-01 7.110950e-01 1.027000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 75 - CD2_TTR_1 OH_TTR_10 1 1.214282e-03 2.454647e-06 ; 0.355586 1.501725e-01 6.098200e-02 1.155000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 76 - CD2_TTR_1 C_TTR_10 1 2.986539e-03 1.900947e-05 ; 0.430494 1.173023e-01 1.552600e-02 6.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 77 - CD2_TTR_1 O_TTR_10 1 0.000000e+00 8.399484e-07 ; 0.311665 -8.399484e-07 6.250000e-04 1.360000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 6 78 - CD2_TTR_1 N_TTR_11 1 1.891036e-03 9.275137e-06 ; 0.412196 9.638717e-02 8.936000e-03 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 6 79 - CD2_TTR_1 CA_TTR_11 1 4.432877e-03 1.824683e-05 ; 0.400329 2.692303e-01 8.586510e-01 5.290000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 80 - CD2_TTR_1 CB_TTR_11 1 2.995710e-03 8.815592e-06 ; 0.378552 2.545002e-01 5.818990e-01 6.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 81 - CD2_TTR_1 OG_TTR_11 1 7.754605e-04 6.765444e-07 ; 0.309117 2.222098e-01 2.479970e-01 4.190000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 82 - CD2_TTR_1 C_TTR_11 1 1.380105e-03 1.759261e-06 ; 0.329283 2.706661e-01 8.918390e-01 3.130000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 83 - CD2_TTR_1 O1_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 7.469810e-01 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 6 84 - CD2_TTR_1 O2_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 7.469810e-01 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 6 85 - CE1_TTR_1 CE1_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 9.573520e-01 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 7 - CE1_TTR_1 CE2_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 9.573520e-01 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 8 - CE1_TTR_1 CZ_TTR_1 1 1.285472e-03 1.523739e-06 ; 0.325318 2.711159e-01 9.024960e-01 3.910000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 9 - CE1_TTR_1 OH_TTR_1 1 8.094142e-04 6.760066e-07 ; 0.306876 2.422874e-01 4.214590e-01 4.610000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 7 10 - CE1_TTR_1 CB_TTR_2 1 0.000000e+00 1.796489e-05 ; 0.402286 -1.796489e-05 6.300000e-05 9.700000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 15 - CE1_TTR_1 CB_TTR_3 1 0.000000e+00 2.146105e-05 ; 0.408292 -2.146105e-05 8.000000e-06 8.620000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 22 - CE1_TTR_1 CG1_TTR_3 1 2.360701e-03 1.943220e-05 ; 0.449345 7.169683e-02 5.375000e-03 8.090000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 23 - CE1_TTR_1 CG2_TTR_3 1 0.000000e+00 9.072293e-06 ; 0.380023 -9.072293e-06 1.000000e-06 7.960000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 24 - CE1_TTR_1 CD_TTR_3 1 1.322923e-03 4.523746e-06 ; 0.388145 9.671874e-02 1.540100e-02 1.197000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 25 - CE1_TTR_1 C_TTR_4 1 7.883911e-04 1.496136e-06 ; 0.351861 1.038610e-01 3.310330e-03 1.596575e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 31 - CE1_TTR_1 O_TTR_4 1 2.459518e-04 1.608195e-07 ; 0.294610 9.403761e-02 2.583067e-03 1.002350e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 32 - CE1_TTR_1 N_TTR_5 1 1.219018e-03 2.778154e-06 ; 0.362764 1.337223e-01 7.036692e-03 8.752500e-06 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 33 - CE1_TTR_1 C_TTR_5 1 9.550425e-04 1.477835e-06 ; 0.340095 1.542977e-01 1.183108e-02 9.146500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 36 - CE1_TTR_1 O_TTR_5 1 3.891366e-04 2.449455e-07 ; 0.292748 1.545520e-01 1.190731e-02 1.688750e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 37 - CE1_TTR_1 N_TTR_6 1 8.794398e-04 1.470055e-06 ; 0.344499 1.315281e-01 6.657400e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 38 - CE1_TTR_1 CA_TTR_6 1 1.777389e-03 4.236860e-06 ; 0.365491 1.864065e-01 2.661771e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 7 39 - CE1_TTR_1 CB_TTR_6 1 1.241889e-03 2.857999e-06 ; 0.363354 1.349098e-01 7.250912e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 7 40 - CE1_TTR_1 C_TTR_6 1 9.702314e-04 1.325006e-06 ; 0.333087 1.776122e-01 2.131677e-02 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 44 - CE1_TTR_1 O_TTR_6 1 3.815370e-04 2.109050e-07 ; 0.286478 1.725546e-01 1.876085e-02 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 45 - CE1_TTR_1 N_TTR_7 1 6.462798e-04 8.753851e-07 ; 0.332631 1.192839e-01 4.886738e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 46 - CE1_TTR_1 CA_TTR_7 1 1.465657e-03 2.888536e-06 ; 0.354085 1.859204e-01 2.629299e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 7 47 - CE1_TTR_1 CB_TTR_7 1 1.397519e-03 3.075978e-06 ; 0.360665 1.587349e-01 1.323391e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 7 48 - CE1_TTR_1 C_TTR_7 1 1.336384e-03 3.071258e-06 ; 0.363271 1.453739e-01 9.443970e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 52 - CE1_TTR_1 O_TTR_7 1 2.541071e-04 2.003709e-07 ; 0.303951 8.056360e-02 1.838072e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 53 - CE1_TTR_1 N_TTR_8 1 8.257262e-04 1.257522e-06 ; 0.339193 1.355491e-01 7.368915e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 54 - CE1_TTR_1 CA_TTR_8 1 1.357770e-03 3.437422e-06 ; 0.369177 1.340786e-01 7.100285e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 7 55 - CE1_TTR_1 CB_TTR_8 1 8.928271e-04 1.633505e-06 ; 0.349724 1.219984e-01 5.233468e-03 1.026075e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 7 56 - CE1_TTR_1 OG_TTR_8 1 2.535220e-04 1.871260e-07 ; 0.300621 8.586916e-02 2.101600e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 7 57 - CE1_TTR_1 O_TTR_8 1 1.587114e-04 8.518038e-08 ; 0.285072 7.392932e-02 1.554542e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 59 - CE1_TTR_1 CA_TTR_9 1 8.747824e-03 8.878718e-05 ; 0.465309 2.154715e-01 2.075640e-01 5.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 61 - CE1_TTR_1 CB_TTR_9 1 2.160463e-03 4.858708e-06 ; 0.361961 2.401667e-01 4.328350e-01 7.610000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 62 - CE1_TTR_1 CG_TTR_9 1 2.246229e-03 5.677244e-06 ; 0.369074 2.221829e-01 3.660890e-01 1.035000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 63 - CE1_TTR_1 CD_TTR_9 1 5.501359e-03 4.790224e-05 ; 0.453573 1.579516e-01 4.584300e-02 7.070000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 64 - CE1_TTR_1 O_TTR_9 1 0.000000e+00 8.721555e-07 ; 0.312644 -8.721555e-07 4.710000e-04 1.220000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 7 66 - CE1_TTR_1 N_TTR_10 1 0.000000e+00 1.657058e-06 ; 0.329821 -1.657058e-06 3.420000e-04 8.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 7 67 - CE1_TTR_1 CA_TTR_10 1 6.992754e-03 4.518773e-05 ; 0.431581 2.705303e-01 8.886450e-01 5.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 68 - CE1_TTR_1 CB_TTR_10 1 1.450682e-03 1.945043e-06 ; 0.332067 2.704925e-01 9.946540e-01 7.850000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 69 - CE1_TTR_1 CG_TTR_10 1 1.639634e-03 2.450117e-06 ; 0.338122 2.743135e-01 9.820310e-01 6.030000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 70 - CE1_TTR_1 CD1_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 3.180710e-01 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 71 - CE1_TTR_1 CD2_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 3.180710e-01 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 72 - CE1_TTR_1 CE1_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 2.267620e-01 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 73 - CE1_TTR_1 CE2_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 2.267620e-01 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 74 - CE1_TTR_1 CZ_TTR_10 1 2.713083e-03 1.029790e-05 ; 0.394955 1.786971e-01 1.558970e-01 1.390000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 75 - CE1_TTR_1 C_TTR_10 1 3.873195e-03 1.764618e-05 ; 0.407159 2.125339e-01 1.920680e-01 1.830000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 77 - CE1_TTR_1 O_TTR_10 1 1.121663e-03 1.962034e-06 ; 0.347116 1.603091e-01 4.834900e-02 2.380000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 7 78 - CE1_TTR_1 N_TTR_11 1 2.078442e-03 5.168681e-06 ; 0.368078 2.089470e-01 1.747070e-01 1.010000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 7 79 - CE1_TTR_1 CA_TTR_11 1 3.373756e-03 1.096611e-05 ; 0.384878 2.594866e-01 8.659660e-01 9.140000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 80 - CE1_TTR_1 CB_TTR_11 1 1.892467e-03 3.508036e-06 ; 0.350488 2.552305e-01 8.831160e-01 1.043000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 81 - CE1_TTR_1 OG_TTR_11 1 7.053512e-04 5.335868e-07 ; 0.301856 2.331019e-01 3.306660e-01 5.170000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 7 82 - CE1_TTR_1 C_TTR_11 1 2.021767e-03 3.838239e-06 ; 0.351885 2.662382e-01 7.934030e-01 5.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 83 - CE1_TTR_1 O1_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 3.385380e-01 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 7 84 - CE1_TTR_1 O2_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 3.385380e-01 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 7 85 - CE2_TTR_1 CE2_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 9.573520e-01 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 8 - CE2_TTR_1 CZ_TTR_1 1 1.285472e-03 1.523739e-06 ; 0.325318 2.711159e-01 9.024960e-01 3.910000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 9 - CE2_TTR_1 OH_TTR_1 1 8.094142e-04 6.760066e-07 ; 0.306876 2.422874e-01 4.214590e-01 4.610000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 8 10 - CE2_TTR_1 CB_TTR_2 1 0.000000e+00 1.796489e-05 ; 0.402286 -1.796489e-05 6.300000e-05 9.700000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 15 - CE2_TTR_1 CB_TTR_3 1 0.000000e+00 2.146105e-05 ; 0.408292 -2.146105e-05 8.000000e-06 8.620000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 22 - CE2_TTR_1 CG1_TTR_3 1 2.360701e-03 1.943220e-05 ; 0.449345 7.169683e-02 5.375000e-03 8.090000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 23 - CE2_TTR_1 CG2_TTR_3 1 0.000000e+00 9.072293e-06 ; 0.380023 -9.072293e-06 1.000000e-06 7.960000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 24 - CE2_TTR_1 CD_TTR_3 1 1.322923e-03 4.523746e-06 ; 0.388145 9.671874e-02 1.540100e-02 1.197000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 25 - CE2_TTR_1 C_TTR_4 1 7.883911e-04 1.496136e-06 ; 0.351861 1.038610e-01 3.310330e-03 1.596575e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 31 - CE2_TTR_1 O_TTR_4 1 2.459518e-04 1.608195e-07 ; 0.294610 9.403761e-02 2.583067e-03 1.002350e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 32 - CE2_TTR_1 N_TTR_5 1 1.219018e-03 2.778154e-06 ; 0.362764 1.337223e-01 7.036692e-03 8.752500e-06 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 33 - CE2_TTR_1 C_TTR_5 1 9.550425e-04 1.477835e-06 ; 0.340095 1.542977e-01 1.183108e-02 9.146500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 36 - CE2_TTR_1 O_TTR_5 1 3.891366e-04 2.449455e-07 ; 0.292748 1.545520e-01 1.190731e-02 1.688750e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 37 - CE2_TTR_1 N_TTR_6 1 8.794398e-04 1.470055e-06 ; 0.344499 1.315281e-01 6.657400e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 38 - CE2_TTR_1 CA_TTR_6 1 1.777389e-03 4.236860e-06 ; 0.365491 1.864065e-01 2.661771e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 8 39 - CE2_TTR_1 CB_TTR_6 1 1.241889e-03 2.857999e-06 ; 0.363354 1.349098e-01 7.250912e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 8 40 - CE2_TTR_1 C_TTR_6 1 9.702314e-04 1.325006e-06 ; 0.333087 1.776122e-01 2.131677e-02 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 44 - CE2_TTR_1 O_TTR_6 1 3.815370e-04 2.109050e-07 ; 0.286478 1.725546e-01 1.876085e-02 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 45 - CE2_TTR_1 N_TTR_7 1 6.462798e-04 8.753851e-07 ; 0.332631 1.192839e-01 4.886738e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 46 - CE2_TTR_1 CA_TTR_7 1 1.465657e-03 2.888536e-06 ; 0.354085 1.859204e-01 2.629299e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 8 47 - CE2_TTR_1 CB_TTR_7 1 1.397519e-03 3.075978e-06 ; 0.360665 1.587349e-01 1.323391e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 8 48 - CE2_TTR_1 C_TTR_7 1 1.336384e-03 3.071258e-06 ; 0.363271 1.453739e-01 9.443970e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 52 - CE2_TTR_1 O_TTR_7 1 2.541071e-04 2.003709e-07 ; 0.303951 8.056360e-02 1.838072e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 53 - CE2_TTR_1 N_TTR_8 1 8.257262e-04 1.257522e-06 ; 0.339193 1.355491e-01 7.368915e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 54 - CE2_TTR_1 CA_TTR_8 1 1.357770e-03 3.437422e-06 ; 0.369177 1.340786e-01 7.100285e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 8 55 - CE2_TTR_1 CB_TTR_8 1 8.928271e-04 1.633505e-06 ; 0.349724 1.219984e-01 5.233468e-03 1.026075e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 8 56 - CE2_TTR_1 OG_TTR_8 1 2.535220e-04 1.871260e-07 ; 0.300621 8.586916e-02 2.101600e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 8 57 - CE2_TTR_1 O_TTR_8 1 1.587114e-04 8.518038e-08 ; 0.285072 7.392932e-02 1.554542e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 59 - CE2_TTR_1 CA_TTR_9 1 8.747824e-03 8.878718e-05 ; 0.465309 2.154715e-01 2.075640e-01 5.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 61 - CE2_TTR_1 CB_TTR_9 1 2.160463e-03 4.858708e-06 ; 0.361961 2.401667e-01 4.328350e-01 7.610000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 62 - CE2_TTR_1 CG_TTR_9 1 2.246229e-03 5.677244e-06 ; 0.369074 2.221829e-01 3.660890e-01 1.035000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 63 - CE2_TTR_1 CD_TTR_9 1 5.501359e-03 4.790224e-05 ; 0.453573 1.579516e-01 4.584300e-02 7.070000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 64 - CE2_TTR_1 O_TTR_9 1 0.000000e+00 8.721555e-07 ; 0.312644 -8.721555e-07 4.710000e-04 1.220000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 8 66 - CE2_TTR_1 N_TTR_10 1 0.000000e+00 1.657058e-06 ; 0.329821 -1.657058e-06 3.420000e-04 8.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 8 67 - CE2_TTR_1 CA_TTR_10 1 6.992754e-03 4.518773e-05 ; 0.431581 2.705303e-01 8.886450e-01 5.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 68 - CE2_TTR_1 CB_TTR_10 1 1.450682e-03 1.945043e-06 ; 0.332067 2.704925e-01 9.946540e-01 7.850000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 69 - CE2_TTR_1 CG_TTR_10 1 1.639634e-03 2.450117e-06 ; 0.338122 2.743135e-01 9.820310e-01 6.030000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 70 - CE2_TTR_1 CD1_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 3.180710e-01 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 71 - CE2_TTR_1 CD2_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 3.180710e-01 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 72 - CE2_TTR_1 CE1_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 2.267620e-01 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 73 - CE2_TTR_1 CE2_TTR_10 1 1.618417e-03 3.211858e-06 ; 0.354496 2.038752e-01 2.610560e-01 1.197000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 74 - CE2_TTR_1 CZ_TTR_10 1 2.713083e-03 1.029790e-05 ; 0.394955 1.786971e-01 1.558970e-01 1.390000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 75 - CE2_TTR_1 C_TTR_10 1 3.873195e-03 1.764618e-05 ; 0.407159 2.125339e-01 1.920680e-01 1.830000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 77 - CE2_TTR_1 O_TTR_10 1 1.121663e-03 1.962034e-06 ; 0.347116 1.603091e-01 4.834900e-02 2.380000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 8 78 - CE2_TTR_1 N_TTR_11 1 2.078442e-03 5.168681e-06 ; 0.368078 2.089470e-01 1.747070e-01 1.010000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 8 79 - CE2_TTR_1 CA_TTR_11 1 3.373756e-03 1.096611e-05 ; 0.384878 2.594866e-01 8.659660e-01 9.140000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 80 - CE2_TTR_1 CB_TTR_11 1 1.892467e-03 3.508036e-06 ; 0.350488 2.552305e-01 8.831160e-01 1.043000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 81 - CE2_TTR_1 OG_TTR_11 1 7.053512e-04 5.335868e-07 ; 0.301856 2.331019e-01 3.306660e-01 5.170000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 8 82 - CE2_TTR_1 C_TTR_11 1 2.021767e-03 3.838239e-06 ; 0.351885 2.662382e-01 7.934030e-01 5.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 83 - CE2_TTR_1 O1_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 3.385380e-01 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 8 84 - CE2_TTR_1 O2_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 3.385380e-01 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 8 85 - CZ_TTR_1 CZ_TTR_1 1 3.567567e-03 1.227867e-05 ; 0.388565 2.591391e-01 6.577490e-01 1.750000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 9 - CZ_TTR_1 OH_TTR_1 1 1.661474e-03 2.719998e-06 ; 0.343304 2.537221e-01 5.700630e-01 4.100000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 10 - CZ_TTR_1 CB_TTR_2 1 0.000000e+00 2.083536e-05 ; 0.407287 -2.083536e-05 1.500000e-05 1.141000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 15 - CZ_TTR_1 OG1_TTR_2 1 0.000000e+00 1.234469e-06 ; 0.321828 -1.234469e-06 3.890000e-04 4.950000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 16 - CZ_TTR_1 N_TTR_3 1 1.883737e-03 3.662559e-06 ; 0.353287 2.422122e-01 1.089450e-01 1.846075e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 20 - CZ_TTR_1 CG1_TTR_3 1 0.000000e+00 1.043991e-05 ; 0.384496 -1.043991e-05 9.000000e-06 9.980000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 23 - CZ_TTR_1 CD_TTR_3 1 0.000000e+00 5.100108e-06 ; 0.362214 -5.100108e-06 7.570000e-04 1.345000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 25 - CZ_TTR_1 C_TTR_3 1 2.261376e-03 6.394281e-06 ; 0.376042 1.999373e-01 3.745994e-02 1.784150e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 26 - CZ_TTR_1 C_TTR_4 1 1.038555e-03 2.728725e-06 ; 0.371468 9.881880e-02 2.914555e-03 3.454250e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 31 - CZ_TTR_1 O_TTR_4 1 5.100309e-04 6.964504e-07 ; 0.333080 9.337762e-02 2.540372e-03 2.134075e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 32 - CZ_TTR_1 N_TTR_5 1 1.176748e-03 3.378358e-06 ; 0.376996 1.024710e-01 3.196150e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 33 - CZ_TTR_1 C_TTR_5 1 2.100065e-03 6.511299e-06 ; 0.381861 1.693315e-01 1.729434e-02 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 36 - CZ_TTR_1 O_TTR_5 1 5.461072e-04 4.577847e-07 ; 0.307065 1.628676e-01 1.468969e-02 9.647750e-05 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 37 - CZ_TTR_1 N_TTR_6 1 9.359222e-04 1.913981e-06 ; 0.356273 1.144147e-01 4.321322e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 38 - CZ_TTR_1 CA_TTR_6 1 2.183482e-03 6.479408e-06 ; 0.379080 1.839517e-01 2.501774e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 9 39 - CZ_TTR_1 CB_TTR_6 1 1.229169e-03 3.132994e-06 ; 0.369594 1.205601e-01 5.046790e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 9 40 - CZ_TTR_1 C_TTR_6 1 2.190736e-03 6.602982e-06 ; 0.380065 1.817105e-01 2.364111e-02 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 44 - CZ_TTR_1 O_TTR_6 1 5.727824e-04 4.691931e-07 ; 0.305887 1.748106e-01 1.986072e-02 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 45 - CZ_TTR_1 N_TTR_7 1 1.315013e-03 2.659871e-06 ; 0.355622 1.625323e-01 1.456586e-02 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 46 - CZ_TTR_1 CA_TTR_7 1 1.605377e-03 3.423746e-06 ; 0.358774 1.881883e-01 2.784274e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 9 47 - CZ_TTR_1 CB_TTR_7 1 1.698557e-03 4.137619e-06 ; 0.366813 1.743210e-01 1.961668e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 9 48 - CZ_TTR_1 CG_TTR_7 1 0.000000e+00 1.698709e-05 ; 0.400415 -1.698709e-05 2.470000e-04 2.207000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 49 - CZ_TTR_1 CD1_TTR_7 1 0.000000e+00 5.316425e-06 ; 0.363470 -5.316425e-06 7.770000e-04 1.925000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 50 - CZ_TTR_1 CD2_TTR_7 1 0.000000e+00 5.316425e-06 ; 0.363470 -5.316425e-06 7.770000e-04 1.925000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 51 - CZ_TTR_1 C_TTR_7 1 1.840186e-03 5.346732e-06 ; 0.377750 1.583344e-01 1.310074e-02 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 52 - CZ_TTR_1 O_TTR_7 1 2.087962e-04 1.451715e-07 ; 0.297641 7.507648e-02 1.600235e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 53 - CZ_TTR_1 N_TTR_8 1 7.400865e-04 8.805989e-07 ; 0.325524 1.554987e-01 1.219541e-02 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 54 - CZ_TTR_1 CA_TTR_8 1 2.764943e-03 1.184367e-05 ; 0.402995 1.613711e-01 1.414493e-02 5.775000e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 9 55 - CZ_TTR_1 CB_TTR_8 1 1.863355e-03 5.573251e-06 ; 0.379579 1.557481e-01 1.227246e-02 8.682000e-05 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 9 56 - CZ_TTR_1 OG_TTR_8 1 7.927013e-04 1.173124e-06 ; 0.337577 1.339106e-01 7.070235e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 9 57 - CZ_TTR_1 O_TTR_8 1 5.865388e-04 1.132170e-06 ; 0.352860 7.596646e-02 1.636607e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 59 - CZ_TTR_1 CA_TTR_9 1 7.953548e-03 6.741016e-05 ; 0.451538 2.346046e-01 3.440540e-01 6.540000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 61 - CZ_TTR_1 CB_TTR_9 1 1.916265e-03 3.869150e-06 ; 0.355517 2.372660e-01 4.936320e-01 9.370000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 62 - CZ_TTR_1 CG_TTR_9 1 2.529330e-03 7.098539e-06 ; 0.375573 2.253108e-01 4.806000e-01 1.251000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 63 - CZ_TTR_1 CD_TTR_9 1 5.117432e-03 4.506312e-05 ; 0.454424 1.452857e-01 4.171800e-02 8.990000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 64 - CZ_TTR_1 C_TTR_9 1 2.872519e-03 1.698406e-05 ; 0.425236 1.214575e-01 1.732700e-02 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 65 - CZ_TTR_1 O_TTR_9 1 0.000000e+00 9.638211e-07 ; 0.315258 -9.638211e-07 6.049750e-05 1.001000e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 66 - CZ_TTR_1 N_TTR_10 1 4.271716e-04 6.420887e-07 ; 0.338453 7.104766e-02 1.445435e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 67 - CZ_TTR_1 CA_TTR_10 1 8.899463e-03 7.700341e-05 ; 0.453097 2.571329e-01 6.238030e-01 5.360000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 68 - CZ_TTR_1 CB_TTR_10 1 1.905611e-03 3.461351e-06 ; 0.349303 2.622785e-01 9.332580e-01 9.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 69 - CZ_TTR_1 CG_TTR_10 1 2.891801e-03 7.908179e-06 ; 0.373954 2.643629e-01 7.550610e-01 6.250000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 70 - CZ_TTR_1 CD1_TTR_10 1 1.506310e-03 2.319935e-06 ; 0.339829 2.445078e-01 5.932220e-01 9.300000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 71 - CZ_TTR_1 CD2_TTR_10 1 1.506310e-03 2.319935e-06 ; 0.339829 2.445078e-01 5.932220e-01 9.300000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 72 - CZ_TTR_1 CE1_TTR_10 1 2.338047e-03 7.047084e-06 ; 0.380066 1.939265e-01 2.134750e-01 1.273000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 73 - CZ_TTR_1 CE2_TTR_10 1 2.338047e-03 7.047084e-06 ; 0.380066 1.939265e-01 2.134750e-01 1.273000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 74 - CZ_TTR_1 CZ_TTR_10 1 0.000000e+00 2.723536e-05 ; 0.416480 -2.723536e-05 8.634000e-03 1.499000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 75 - CZ_TTR_1 OH_TTR_10 1 0.000000e+00 1.583352e-06 ; 0.328573 -1.583352e-06 9.500000e-05 1.574000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 76 - CZ_TTR_1 C_TTR_10 1 3.302869e-03 1.358201e-05 ; 0.400263 2.007978e-01 1.408740e-01 1.680000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 77 - CZ_TTR_1 O_TTR_10 1 1.000680e-03 1.722535e-06 ; 0.346188 1.453324e-01 3.255300e-02 2.340000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 9 78 - CZ_TTR_1 N_TTR_11 1 2.731994e-03 1.035313e-05 ; 0.394850 1.802302e-01 8.182800e-02 8.300000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 9 79 - CZ_TTR_1 CA_TTR_11 1 6.954845e-03 4.769576e-05 ; 0.435878 2.535334e-01 8.104010e-01 1.001000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 80 - CZ_TTR_1 CB_TTR_11 1 3.138757e-03 9.771774e-06 ; 0.382122 2.520473e-01 8.469320e-01 1.088000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 81 - CZ_TTR_1 OG_TTR_11 1 7.004103e-04 4.966533e-07 ; 0.298619 2.469402e-01 4.765710e-01 5.160000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 82 - CZ_TTR_1 C_TTR_11 1 3.923803e-03 1.506736e-05 ; 0.395720 2.554567e-01 5.967880e-01 5.310000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 83 - CZ_TTR_1 O1_TTR_11 1 8.481994e-04 7.643247e-07 ; 0.310787 2.353196e-01 3.506130e-01 4.240000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 9 84 - CZ_TTR_1 O2_TTR_11 1 8.481994e-04 7.643247e-07 ; 0.310787 2.353196e-01 3.506130e-01 4.240000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 9 85 - OH_TTR_1 OH_TTR_1 1 1.000426e-03 1.204767e-06 ; 0.326177 2.076860e-01 1.689840e-01 2.990000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 10 - OH_TTR_1 C_TTR_1 1 1.209507e-03 4.880923e-06 ; 0.399009 7.492988e-02 5.070000e-03 2.080000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 11 - OH_TTR_1 O_TTR_1 1 0.000000e+00 3.678568e-07 ; 0.290942 -3.678568e-07 6.410000e-04 3.000000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 10 12 - OH_TTR_1 N_TTR_2 1 0.000000e+00 8.173400e-07 ; 0.310957 -8.173400e-07 3.441250e-05 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 13 - OH_TTR_1 CA_TTR_2 1 0.000000e+00 8.316871e-06 ; 0.377280 -8.316871e-06 2.900000e-05 7.620000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 14 - OH_TTR_1 CB_TTR_2 1 0.000000e+00 5.775274e-06 ; 0.365986 -5.775274e-06 1.305000e-03 1.372000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 15 - OH_TTR_1 OG1_TTR_2 1 9.019014e-04 1.782879e-06 ; 0.354264 1.140608e-01 1.425200e-02 6.160000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 16 - OH_TTR_1 C_TTR_2 1 2.249975e-03 5.921513e-06 ; 0.371572 2.137287e-01 5.306647e-02 2.052000e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 18 - OH_TTR_1 N_TTR_3 1 1.322472e-03 2.282050e-06 ; 0.346330 1.915965e-01 3.034528e-02 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 20 - OH_TTR_1 CD_TTR_3 1 0.000000e+00 3.111121e-06 ; 0.347597 -3.111121e-06 4.100000e-05 1.526000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 25 - OH_TTR_1 C_TTR_3 1 1.229042e-03 1.967309e-06 ; 0.342020 1.919557e-01 3.062177e-02 1.002100e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 26 - OH_TTR_1 O_TTR_3 1 2.428527e-04 1.036554e-07 ; 0.274394 1.422440e-01 8.726267e-03 2.004900e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 27 - OH_TTR_1 C_TTR_4 1 7.329533e-04 1.138530e-06 ; 0.340313 1.179636e-01 4.726487e-03 7.073000e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 31 - OH_TTR_1 N_TTR_5 1 2.086252e-04 1.098094e-07 ; 0.284149 9.909089e-02 2.934650e-03 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 33 - OH_TTR_1 C_TTR_5 1 7.343060e-04 8.337859e-07 ; 0.322995 1.616738e-01 1.425346e-02 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 36 - OH_TTR_1 O_TTR_5 1 1.062836e-04 1.789328e-08 ; 0.234983 1.578276e-01 1.293414e-02 2.380000e-05 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 37 - OH_TTR_1 N_TTR_6 1 8.145133e-04 1.408016e-06 ; 0.346432 1.177955e-01 4.706465e-03 8.411250e-05 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 38 - OH_TTR_1 CA_TTR_6 1 1.912849e-03 4.888242e-06 ; 0.369753 1.871322e-01 2.711001e-02 1.289300e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 10 39 - OH_TTR_1 CB_TTR_6 1 9.002212e-04 1.695292e-06 ; 0.351411 1.195072e-01 4.914362e-03 1.000875e-04 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 10 40 - OH_TTR_1 C_TTR_6 1 7.728176e-04 8.341845e-07 ; 0.320281 1.789913e-01 2.207222e-02 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 44 - OH_TTR_1 O_TTR_6 1 1.256551e-04 2.256666e-08 ; 0.237528 1.749173e-01 1.991433e-02 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 45 - OH_TTR_1 N_TTR_7 1 4.996808e-04 3.790593e-07 ; 0.301997 1.646714e-01 1.537432e-02 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 46 - OH_TTR_1 CA_TTR_7 1 9.567755e-04 1.224926e-06 ; 0.329521 1.868315e-01 2.690494e-02 4.742000e-05 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 10 47 - OH_TTR_1 CB_TTR_7 1 8.299926e-04 1.049475e-06 ; 0.328839 1.641030e-01 1.515520e-02 0.000000e+00 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 10 48 - OH_TTR_1 CG_TTR_7 1 0.000000e+00 6.268211e-06 ; 0.368492 -6.268211e-06 1.125000e-03 2.208000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 49 - OH_TTR_1 CD1_TTR_7 1 0.000000e+00 2.159186e-06 ; 0.337177 -2.159186e-06 1.380000e-03 1.840000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 50 - OH_TTR_1 CD2_TTR_7 1 0.000000e+00 2.159186e-06 ; 0.337177 -2.159186e-06 1.380000e-03 1.840000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 51 - OH_TTR_1 C_TTR_7 1 6.504674e-04 6.670494e-07 ; 0.317557 1.585744e-01 1.318039e-02 2.997500e-06 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 52 - OH_TTR_1 O_TTR_7 1 1.351886e-04 4.720733e-08 ; 0.265366 9.678560e-02 2.768685e-03 1.000900e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 53 - OH_TTR_1 N_TTR_8 1 2.647968e-04 1.128083e-07 ; 0.274308 1.553906e-01 1.216215e-02 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 54 - OH_TTR_1 CA_TTR_8 1 1.191145e-03 2.185741e-06 ; 0.349896 1.622821e-01 1.447411e-02 1.804625e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 10 55 - OH_TTR_1 CB_TTR_8 1 7.186002e-04 8.186974e-07 ; 0.323176 1.576853e-01 1.288776e-02 2.003750e-04 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 10 56 - OH_TTR_1 OG_TTR_8 1 1.828475e-04 5.992458e-08 ; 0.262575 1.394803e-01 8.138010e-03 1.009425e-04 0.001408 0.000240 5.018430e-07 0.432928 True native_MD 10 57 - OH_TTR_1 C_TTR_8 1 4.965185e-04 7.365718e-07 ; 0.337712 8.367502e-02 1.988320e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 58 - OH_TTR_1 O_TTR_8 1 1.735816e-04 8.672865e-08 ; 0.281693 8.685304e-02 2.154470e-03 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 59 - OH_TTR_1 CA_TTR_9 1 3.408539e-03 1.233084e-05 ; 0.391806 2.355505e-01 4.657220e-01 9.250000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 61 - OH_TTR_1 CB_TTR_9 1 7.056204e-04 5.465635e-07 ; 0.303048 2.277412e-01 4.973070e-01 1.214000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 62 - OH_TTR_1 CG_TTR_9 1 7.565180e-04 6.494971e-07 ; 0.308290 2.202933e-01 4.794970e-01 1.425000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 63 - OH_TTR_1 CD_TTR_9 1 2.847452e-03 9.995831e-06 ; 0.389847 2.027842e-01 2.180420e-01 1.029000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 64 - OH_TTR_1 C_TTR_9 1 1.995655e-03 4.744434e-06 ; 0.365328 2.098585e-01 1.789640e-01 2.600000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 65 - OH_TTR_1 O_TTR_9 1 5.471720e-04 4.163000e-07 ; 0.302144 1.797965e-01 8.089600e-02 2.310000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 10 66 - OH_TTR_1 N_TTR_10 1 9.711162e-04 1.427404e-06 ; 0.337194 1.651716e-01 5.497500e-02 1.770000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 10 67 - OH_TTR_1 CA_TTR_10 1 5.055354e-03 2.616017e-05 ; 0.415893 2.442320e-01 4.939290e-01 7.800000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 68 - OH_TTR_1 CB_TTR_10 1 1.815581e-03 3.327200e-06 ; 0.349819 2.476807e-01 7.331710e-01 1.057000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 69 - OH_TTR_1 CG_TTR_10 1 2.466754e-03 8.086143e-06 ; 0.385421 1.881266e-01 1.092020e-01 7.590000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 70 - OH_TTR_1 CD1_TTR_10 1 1.427305e-03 2.784829e-06 ; 0.353493 1.828837e-01 1.210110e-01 9.660000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 71 - OH_TTR_1 CD2_TTR_10 1 1.427305e-03 2.784829e-06 ; 0.353493 1.828837e-01 1.210110e-01 9.660000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 72 - OH_TTR_1 CE1_TTR_10 1 4.327043e-04 4.608546e-07 ; 0.319567 1.015683e-01 3.124117e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 73 - OH_TTR_1 CE2_TTR_10 1 4.327043e-04 4.608546e-07 ; 0.319567 1.015683e-01 3.124117e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 74 - OH_TTR_1 CZ_TTR_10 1 0.000000e+00 1.489944e-06 ; 0.326912 -1.489944e-06 1.570000e-04 1.436000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 75 - OH_TTR_1 OH_TTR_10 1 0.000000e+00 7.996334e-07 ; 0.310390 -7.996334e-07 2.000000e-05 1.489000e-03 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 76 - OH_TTR_1 C_TTR_10 1 1.550062e-03 2.660814e-06 ; 0.346028 2.257479e-01 2.722900e-01 3.000000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 77 - OH_TTR_1 O_TTR_10 1 2.882347e-04 1.045792e-07 ; 0.267065 1.986037e-01 1.329420e-01 3.700000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 10 78 - OH_TTR_1 N_TTR_11 1 1.082741e-03 1.309138e-06 ; 0.326395 2.238739e-01 2.591410e-01 2.000000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 10 79 - OH_TTR_1 CA_TTR_11 1 2.367634e-03 5.816129e-06 ; 0.367327 2.409545e-01 7.381070e-01 1.271000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 80 - OH_TTR_1 CB_TTR_11 1 2.024313e-03 4.226853e-06 ; 0.357511 2.423696e-01 7.445150e-01 1.235000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 81 - OH_TTR_1 OG_TTR_11 1 3.222553e-04 1.025018e-07 ; 0.261269 2.532845e-01 5.635120e-01 6.330000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 82 - OH_TTR_1 C_TTR_11 1 7.608543e-04 5.853766e-07 ; 0.302707 2.472337e-01 5.586760e-01 8.150000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 83 - OH_TTR_1 O1_TTR_11 1 1.678795e-04 2.916807e-08 ; 0.236221 2.415615e-01 4.134560e-01 6.470000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 10 84 - OH_TTR_1 O2_TTR_11 1 1.678795e-04 2.916807e-08 ; 0.236221 2.415615e-01 4.134560e-01 6.470000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 10 85 - C_TTR_1 C_TTR_1 1 6.281714e-03 3.761438e-05 ; 0.426134 2.622662e-01 7.143840e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 11 - C_TTR_1 O_TTR_1 1 1.298794e-03 1.535739e-06 ; 0.325184 2.746015e-01 9.895310e-01 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 11 12 - C_TTR_1 N_TTR_2 1 2.526017e-03 5.807389e-06 ; 0.363293 2.746828e-01 9.916580e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 11 13 - C_TTR_1 CA_TTR_2 1 7.860904e-03 5.620144e-05 ; 0.438914 2.748764e-01 9.967420e-01 1.800000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 14 - C_TTR_1 CB_TTR_2 1 6.614171e-03 3.996967e-05 ; 0.426785 2.736279e-01 9.644080e-01 1.160000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 15 - C_TTR_1 OG1_TTR_2 1 1.462966e-03 3.358754e-06 ; 0.363210 1.593053e-01 4.708400e-02 3.100000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 16 - C_TTR_1 CG2_TTR_2 1 3.502041e-03 1.603034e-05 ; 0.407477 1.912668e-01 1.095220e-01 1.140000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 11 17 - C_TTR_1 C_TTR_2 1 6.045822e-03 3.616874e-05 ; 0.426069 2.526488e-01 5.541290e-01 1.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 18 - C_TTR_1 O_TTR_2 1 2.356034e-03 5.121242e-06 ; 0.359914 2.709742e-01 8.991250e-01 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 11 19 - C_TTR_1 CA_TTR_3 1 0.000000e+00 1.484007e-05 ; 0.395931 -1.484007e-05 2.590000e-04 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 21 - C_TTR_1 CB_TTR_3 1 0.000000e+00 1.802534e-05 ; 0.402399 -1.802534e-05 4.400000e-05 1.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 22 - C_TTR_1 CG1_TTR_3 1 2.837892e-03 2.364090e-05 ; 0.450241 8.516633e-02 6.644000e-03 4.900000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 11 23 - C_TTR_1 CG2_TTR_3 1 0.000000e+00 5.204273e-06 ; 0.362825 -5.204273e-06 3.360000e-04 3.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 11 24 - C_TTR_1 CD_TTR_3 1 2.944753e-03 1.597325e-05 ; 0.419171 1.357202e-01 2.525400e-02 1.820000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 11 25 - C_TTR_1 N_TTR_6 1 0.000000e+00 1.548753e-06 ; 0.327968 -1.548753e-06 1.920250e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 11 38 - C_TTR_1 CG_TTR_6 1 2.264403e-03 1.018842e-05 ; 0.406311 1.258173e-01 5.763315e-03 1.993900e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 11 41 - C_TTR_1 CD1_TTR_6 1 1.385239e-03 4.151218e-06 ; 0.379701 1.155618e-01 4.448330e-03 1.887650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 11 42 - C_TTR_1 CD2_TTR_6 1 1.385239e-03 4.151218e-06 ; 0.379701 1.155618e-01 4.448330e-03 1.887650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 11 43 - C_TTR_1 CA_TTR_7 1 0.000000e+00 1.540997e-05 ; 0.397176 -1.540997e-05 5.332250e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 11 47 - C_TTR_1 CG_TTR_7 1 0.000000e+00 1.676031e-05 ; 0.399966 -1.676031e-05 2.251500e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 11 49 - C_TTR_1 N_TTR_8 1 0.000000e+00 1.675339e-06 ; 0.330123 -1.675339e-06 9.540750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 11 54 - C_TTR_1 CB_TTR_8 1 5.149499e-04 8.154107e-07 ; 0.341404 8.130057e-02 1.872600e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 11 56 - C_TTR_1 O_TTR_8 1 0.000000e+00 9.123513e-07 ; 0.313820 -9.123513e-07 1.016250e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 11 59 - C_TTR_1 CB_TTR_9 1 0.000000e+00 7.330202e-06 ; 0.373330 -7.330202e-06 1.726500e-05 0.000000e+00 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 11 62 - C_TTR_1 CG_TTR_9 1 0.000000e+00 6.027296e-06 ; 0.367291 -6.027296e-06 1.212650e-04 6.721000e-05 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 11 63 - C_TTR_1 CD_TTR_9 1 0.000000e+00 9.232584e-06 ; 0.380578 -9.232584e-06 1.002500e-06 0.000000e+00 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 11 64 - C_TTR_1 CB_TTR_10 1 0.000000e+00 7.270488e-06 ; 0.373076 -7.270488e-06 7.009250e-05 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 11 69 - C_TTR_1 CG_TTR_10 1 0.000000e+00 3.411626e-06 ; 0.350278 -3.411626e-06 1.771750e-05 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 11 70 - C_TTR_1 CD1_TTR_10 1 2.718022e-03 1.645372e-05 ; 0.426909 1.122489e-01 1.358600e-02 8.500000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 71 - C_TTR_1 CD2_TTR_10 1 2.718022e-03 1.645372e-05 ; 0.426909 1.122489e-01 1.358600e-02 8.500000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 72 - C_TTR_1 CE1_TTR_10 1 2.912753e-03 1.100485e-05 ; 0.394651 1.927361e-01 1.138560e-01 1.890000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 73 - C_TTR_1 CE2_TTR_10 1 2.912753e-03 1.100485e-05 ; 0.394651 1.927361e-01 1.138560e-01 1.890000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 74 - C_TTR_1 CZ_TTR_10 1 2.864419e-03 1.046547e-05 ; 0.392452 1.959991e-01 1.241040e-01 1.960000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 75 - C_TTR_1 OH_TTR_10 1 1.160069e-03 1.593946e-06 ; 0.333425 2.110738e-01 1.848020e-01 4.520000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 76 - C_TTR_1 N_TTR_11 1 0.000000e+00 2.412342e-06 ; 0.340306 -2.412342e-06 9.000000e-06 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 11 79 - C_TTR_1 CA_TTR_11 1 7.361425e-03 8.382147e-05 ; 0.474314 1.616250e-01 5.005900e-02 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 80 - C_TTR_1 CB_TTR_11 1 4.189441e-03 1.990043e-05 ; 0.410000 2.204905e-01 2.369870e-01 1.190000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 11 81 - C_TTR_1 OG_TTR_11 1 7.403425e-04 5.820694e-07 ; 0.303802 2.354131e-01 3.514800e-01 6.200000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 82 - C_TTR_1 C_TTR_11 1 2.055204e-03 1.402594e-05 ; 0.435525 7.528664e-02 5.118000e-03 9.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 83 - C_TTR_1 O1_TTR_11 1 1.737184e-03 4.492416e-06 ; 0.370486 1.679391e-01 5.914400e-02 1.000000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 11 84 - C_TTR_1 O2_TTR_11 1 1.737184e-03 4.492416e-06 ; 0.370486 1.679391e-01 5.914400e-02 1.000000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 11 85 - O_TTR_1 O_TTR_1 1 6.544914e-03 4.034585e-05 ; 0.428202 2.654294e-01 7.766340e-01 9.200000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 12 12 - O_TTR_1 N_TTR_2 1 2.762218e-04 6.937387e-08 ; 0.251183 2.749540e-01 9.987870e-01 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 12 13 - O_TTR_1 CA_TTR_2 1 1.370912e-03 1.708675e-06 ; 0.328051 2.749794e-01 9.994550e-01 3.900000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 14 - O_TTR_1 CB_TTR_2 1 1.164613e-03 1.233569e-06 ; 0.319274 2.748781e-01 9.967850e-01 1.380000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 15 - O_TTR_1 OG1_TTR_2 1 6.657547e-04 4.586200e-07 ; 0.297182 2.416103e-01 4.139890e-01 6.900000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 16 - O_TTR_1 CG2_TTR_2 1 9.249903e-04 9.896746e-07 ; 0.319810 2.161334e-01 2.112250e-01 1.440000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 12 17 - O_TTR_1 C_TTR_2 1 1.737050e-03 2.763997e-06 ; 0.341681 2.729148e-01 9.464120e-01 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 18 - O_TTR_1 O_TTR_2 1 5.150116e-04 2.411363e-07 ; 0.278660 2.749866e-01 9.996460e-01 4.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 12 19 - O_TTR_1 CA_TTR_3 1 2.660799e-03 1.926394e-05 ; 0.439834 9.187963e-02 7.933000e-03 2.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 21 - O_TTR_1 CG1_TTR_3 1 1.603571e-03 3.847633e-06 ; 0.365890 1.670793e-01 5.781600e-02 7.100000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 12 23 - O_TTR_1 CG2_TTR_3 1 0.000000e+00 1.546719e-06 ; 0.327932 -1.546719e-06 5.700000e-04 6.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 12 24 - O_TTR_1 CD_TTR_3 1 9.059079e-04 1.344358e-06 ; 0.337732 1.526136e-01 3.945600e-02 1.860000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 12 25 - O_TTR_1 O_TTR_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 27 - O_TTR_1 O_TTR_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 32 - O_TTR_1 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 37 - O_TTR_1 O_TTR_6 1 0.000000e+00 3.159407e-06 ; 0.348044 -3.159407e-06 1.543450e-04 1.674925e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 12 45 - O_TTR_1 CA_TTR_7 1 0.000000e+00 4.839843e-06 ; 0.360636 -4.839843e-06 6.063750e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 12 47 - O_TTR_1 CD1_TTR_7 1 0.000000e+00 2.056779e-06 ; 0.335814 -2.056779e-06 1.123500e-05 5.903500e-05 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 12 50 - O_TTR_1 CD2_TTR_7 1 0.000000e+00 2.056779e-06 ; 0.335814 -2.056779e-06 1.123500e-05 5.903500e-05 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 12 51 - O_TTR_1 C_TTR_7 1 0.000000e+00 1.091878e-06 ; 0.318553 -1.091878e-06 1.664500e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 12 52 - O_TTR_1 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 53 - O_TTR_1 N_TTR_8 1 0.000000e+00 5.192745e-07 ; 0.299422 -5.192745e-07 1.213850e-04 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 12 54 - O_TTR_1 CB_TTR_8 1 2.347941e-04 1.698588e-07 ; 0.299617 8.113836e-02 1.864945e-03 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 12 56 - O_TTR_1 C_TTR_8 1 0.000000e+00 1.119466e-06 ; 0.319216 -1.119466e-06 1.260500e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 12 58 - O_TTR_1 O_TTR_8 1 8.155351e-04 2.163032e-06 ; 0.372052 7.687097e-02 1.674420e-03 1.001850e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 12 59 - O_TTR_1 CA_TTR_9 1 0.000000e+00 4.840233e-06 ; 0.360639 -4.840233e-06 6.059000e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 12 61 - O_TTR_1 CB_TTR_9 1 0.000000e+00 2.065528e-06 ; 0.335933 -2.065528e-06 6.062500e-05 0.000000e+00 0.001408 0.000240 1.772574e-06 0.480933 True native_MD 12 62 - O_TTR_1 CG_TTR_9 1 0.000000e+00 2.090143e-06 ; 0.336265 -2.090143e-06 5.400000e-05 0.000000e+00 0.001408 0.000240 1.772574e-06 0.480933 True native_MD 12 63 - O_TTR_1 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 66 - O_TTR_1 CB_TTR_10 1 0.000000e+00 2.196171e-06 ; 0.337654 -2.196171e-06 1.139400e-04 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 12 69 - O_TTR_1 CG_TTR_10 1 0.000000e+00 1.070844e-06 ; 0.318037 -1.070844e-06 2.057500e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 12 70 - O_TTR_1 CE1_TTR_10 1 8.232013e-04 9.359780e-07 ; 0.323067 1.810033e-01 8.351600e-02 2.520000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 73 - O_TTR_1 CE2_TTR_10 1 8.232013e-04 9.359780e-07 ; 0.323067 1.810033e-01 8.351600e-02 2.520000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 74 - O_TTR_1 CZ_TTR_10 1 9.840004e-04 1.425874e-06 ; 0.336394 1.697654e-01 6.206700e-02 2.670000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 75 - O_TTR_1 OH_TTR_10 1 3.251515e-04 1.431565e-07 ; 0.275817 1.846293e-01 9.191000e-02 4.320000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 76 - O_TTR_1 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 78 - O_TTR_1 N_TTR_11 1 0.000000e+00 7.486710e-07 ; 0.308691 -7.486710e-07 1.200000e-05 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 12 79 - O_TTR_1 CA_TTR_11 1 2.408127e-03 1.024499e-05 ; 0.402537 1.415101e-01 2.942700e-02 6.200000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 80 - O_TTR_1 CB_TTR_11 1 1.411962e-03 2.455451e-06 ; 0.346778 2.029807e-01 1.492350e-01 1.600000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 12 81 - O_TTR_1 OG_TTR_11 1 3.945399e-04 1.668501e-07 ; 0.273972 2.332359e-01 3.318380e-01 1.240000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 82 - O_TTR_1 O1_TTR_11 1 1.356030e-03 2.448017e-06 ; 0.348945 1.877864e-01 9.990300e-02 3.010000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 12 84 - O_TTR_1 O2_TTR_11 1 1.356030e-03 2.448017e-06 ; 0.348945 1.877864e-01 9.990300e-02 3.010000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 12 85 - N_TTR_2 N_TTR_2 1 2.094941e-03 8.168234e-06 ; 0.396728 1.343246e-01 2.434000e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 13 13 - N_TTR_2 CA_TTR_2 1 6.177573e-03 3.473010e-05 ; 0.421678 2.747070e-01 9.922910e-01 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 14 - N_TTR_2 CB_TTR_2 1 8.859924e-03 7.238593e-05 ; 0.448784 2.711102e-01 9.023610e-01 3.900000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 15 - N_TTR_2 OG1_TTR_2 1 1.105142e-03 2.431366e-06 ; 0.360638 1.255815e-01 1.932100e-02 1.000000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 16 - N_TTR_2 CG2_TTR_2 1 3.801182e-03 1.954685e-05 ; 0.415457 1.847994e-01 9.232400e-02 3.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 13 17 - N_TTR_2 C_TTR_2 1 1.929126e-03 1.024814e-05 ; 0.417716 9.078538e-02 7.707000e-03 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 18 - N_TTR_2 O_TTR_2 1 2.406185e-03 5.479519e-06 ; 0.362718 2.641530e-01 7.508880e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 13 19 - N_TTR_2 N_TTR_3 1 0.000000e+00 1.532455e-06 ; 0.327679 -1.532455e-06 3.000000e-06 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 13 20 - N_TTR_2 CB_TTR_3 1 0.000000e+00 1.024790e-05 ; 0.383901 -1.024790e-05 5.400000e-05 1.000000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 22 - N_TTR_2 CG1_TTR_3 1 0.000000e+00 4.113866e-06 ; 0.355785 -4.113866e-06 2.950000e-04 1.800000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 13 23 - N_TTR_2 CG2_TTR_3 1 0.000000e+00 3.268939e-06 ; 0.349034 -3.268939e-06 1.740000e-04 9.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 13 24 - N_TTR_2 CD_TTR_3 1 2.475439e-03 1.298045e-05 ; 0.416811 1.180197e-01 1.582300e-02 1.010000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 13 25 - N_TTR_2 CB_TTR_4 1 2.715638e-03 1.420186e-05 ; 0.416625 1.298191e-01 6.376182e-03 2.246425e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 30 - N_TTR_2 C_TTR_4 1 1.150390e-03 3.626388e-06 ; 0.382917 9.123387e-02 2.406502e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 13 31 - N_TTR_2 O_TTR_4 1 2.262946e-04 1.203587e-07 ; 0.284643 1.063680e-01 3.526680e-03 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 13 32 - N_TTR_2 CA_TTR_5 1 4.697863e-03 3.567226e-05 ; 0.443341 1.546714e-01 1.194327e-02 1.040675e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 13 34 - N_TTR_2 N_TTR_6 1 0.000000e+00 1.252720e-06 ; 0.322221 -1.252720e-06 6.610000e-06 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 13 38 - N_TTR_2 CB_TTR_6 1 0.000000e+00 3.811744e-06 ; 0.353531 -3.811744e-06 1.767000e-04 2.336750e-05 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 13 40 - N_TTR_2 CG_TTR_6 1 2.656717e-03 1.665703e-05 ; 0.429413 1.059334e-01 3.488192e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 13 41 - N_TTR_2 CD1_TTR_6 1 1.134311e-03 4.101335e-06 ; 0.391771 7.842938e-02 1.741630e-03 6.775000e-07 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 42 - N_TTR_2 CD2_TTR_6 1 1.134311e-03 4.101335e-06 ; 0.391771 7.842938e-02 1.741630e-03 6.775000e-07 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 43 - N_TTR_2 CA_TTR_7 1 0.000000e+00 8.425067e-06 ; 0.377686 -8.425067e-06 9.433000e-05 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 13 47 - N_TTR_2 CB_TTR_8 1 8.105581e-04 1.985534e-06 ; 0.367155 8.272390e-02 1.941132e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 13 56 - N_TTR_2 OG_TTR_8 1 0.000000e+00 7.484271e-07 ; 0.308683 -7.484271e-07 8.185250e-05 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 13 57 - N_TTR_2 O_TTR_8 1 0.000000e+00 5.078495e-07 ; 0.298867 -5.078495e-07 1.480200e-04 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 13 59 - N_TTR_2 CG_TTR_9 1 0.000000e+00 3.484846e-06 ; 0.350899 -3.484846e-06 1.254800e-04 0.000000e+00 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 13 63 - N_TTR_2 CD1_TTR_10 1 0.000000e+00 1.803711e-06 ; 0.332160 -1.803711e-06 4.693750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 13 71 - N_TTR_2 CD2_TTR_10 1 0.000000e+00 1.803711e-06 ; 0.332160 -1.803711e-06 4.693750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 13 72 - N_TTR_2 CE1_TTR_10 1 1.947445e-03 5.421528e-06 ; 0.375067 1.748835e-01 7.105100e-02 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 73 - N_TTR_2 CE2_TTR_10 1 1.947445e-03 5.421528e-06 ; 0.375067 1.748835e-01 7.105100e-02 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 74 - N_TTR_2 CZ_TTR_10 1 2.442336e-03 1.045277e-05 ; 0.402937 1.426657e-01 3.033900e-02 1.130000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 75 - N_TTR_2 OH_TTR_10 1 1.064417e-03 1.393820e-06 ; 0.330762 2.032154e-01 1.501630e-01 2.800000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 76 - N_TTR_2 CA_TTR_11 1 4.735749e-03 4.604984e-05 ; 0.461998 1.217557e-01 1.746400e-02 6.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 80 - N_TTR_2 CB_TTR_11 1 4.048670e-03 2.103716e-05 ; 0.416178 1.947950e-01 1.202190e-01 3.800000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 13 81 - N_TTR_2 OG_TTR_11 1 1.168603e-03 1.418842e-06 ; 0.326621 2.406246e-01 4.033500e-01 2.200000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 82 - CA_TTR_2 CA_TTR_2 1 6.720196e-03 4.105696e-05 ; 0.427564 2.749902e-01 9.997400e-01 4.100000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 14 - CA_TTR_2 CB_TTR_2 1 5.308657e-03 2.562029e-05 ; 0.411087 2.749953e-01 9.998770e-01 2.430000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 15 - CA_TTR_2 OG1_TTR_2 1 3.866995e-03 1.404998e-05 ; 0.392088 2.660797e-01 7.900890e-01 8.300000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 16 - CA_TTR_2 CG2_TTR_2 1 5.359777e-03 2.613453e-05 ; 0.411792 2.748012e-01 9.947640e-01 2.740000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 17 - CA_TTR_2 C_TTR_2 1 4.760016e-03 2.059901e-05 ; 0.403682 2.749860e-01 9.996300e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 18 - CA_TTR_2 O_TTR_2 1 7.854054e-04 5.608016e-07 ; 0.298964 2.749910e-01 9.997630e-01 1.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 14 19 - CA_TTR_2 N_TTR_3 1 1.032507e-02 9.802927e-05 ; 0.460162 2.718758e-01 9.207950e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 14 20 - CA_TTR_2 CA_TTR_3 1 2.666395e-02 6.464351e-04 ; 0.537981 2.749564e-01 9.988500e-01 4.300000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 21 - CA_TTR_2 CB_TTR_3 1 3.128241e-02 9.555003e-04 ; 0.559099 2.560411e-01 6.060710e-01 1.030000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 22 - CA_TTR_2 CG1_TTR_3 1 1.866014e-02 3.958822e-04 ; 0.526149 2.198890e-01 2.332520e-01 1.510000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 14 23 - CA_TTR_2 CG2_TTR_3 1 1.461838e-02 2.606077e-04 ; 0.511110 2.049986e-01 1.574050e-01 1.430000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 24 - CA_TTR_2 CD_TTR_3 1 9.661299e-03 1.213276e-04 ; 0.482119 1.923319e-01 1.126470e-01 4.610000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 25 - CA_TTR_2 C_TTR_3 1 0.000000e+00 1.984309e-05 ; 0.405634 -1.984309e-05 1.600000e-05 2.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 26 - CA_TTR_2 N_TTR_6 1 3.909416e-03 3.720518e-05 ; 0.460343 1.026976e-01 3.214492e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 14 38 - CA_TTR_2 CB_TTR_6 1 8.406996e-03 1.270437e-04 ; 0.497224 1.390813e-01 8.056417e-03 1.077125e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 14 40 - CA_TTR_2 N_TTR_7 1 0.000000e+00 8.196094e-06 ; 0.376820 -8.196094e-06 1.213525e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 14 46 - CA_TTR_2 CB_TTR_7 1 0.000000e+00 3.287750e-05 ; 0.423066 -3.287750e-05 1.818750e-04 4.070000e-06 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 14 48 - CA_TTR_2 CG_TTR_7 1 5.117987e-03 8.710040e-05 ; 0.507170 7.518275e-02 1.604535e-03 1.727200e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 14 49 - CA_TTR_2 CA_TTR_8 1 4.316825e-03 4.061997e-05 ; 0.459476 1.146910e-01 4.351582e-03 2.188000e-05 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 14 55 - CA_TTR_2 C_TTR_8 1 1.192888e-03 4.367321e-06 ; 0.392587 8.145622e-02 1.879975e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 14 58 - CA_TTR_2 O_TTR_8 1 2.309175e-04 1.636503e-07 ; 0.298591 8.145864e-02 1.880090e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 14 59 - CA_TTR_2 CA_TTR_9 1 2.718951e-02 7.049592e-04 ; 0.544035 2.621675e-01 7.125230e-01 2.380000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 61 - CA_TTR_2 CB_TTR_9 1 1.259886e-02 1.449632e-04 ; 0.475139 2.737441e-01 9.673730e-01 4.040000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 14 62 - CA_TTR_2 CG_TTR_9 1 1.697094e-02 2.745157e-04 ; 0.502895 2.622916e-01 7.295200e-01 7.150000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 14 63 - CA_TTR_2 CD_TTR_9 1 0.000000e+00 5.054359e-05 ; 0.438503 -5.054359e-05 2.000000e-06 3.640000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 14 64 - CA_TTR_2 C_TTR_9 1 6.173157e-03 9.315235e-05 ; 0.497105 1.022730e-01 1.043900e-02 2.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 65 - CA_TTR_2 CA_TTR_10 1 2.723549e-02 8.886440e-04 ; 0.565282 2.086808e-01 1.734830e-01 1.790000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 68 - CA_TTR_2 CG_TTR_10 1 0.000000e+00 1.506887e-05 ; 0.396436 -1.506887e-05 6.629750e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 14 70 - CA_TTR_2 CD1_TTR_10 1 0.000000e+00 1.484702e-05 ; 0.395947 -1.484702e-05 2.580000e-04 3.250000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 71 - CA_TTR_2 CD2_TTR_10 1 0.000000e+00 1.484702e-05 ; 0.395947 -1.484702e-05 2.580000e-04 3.250000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 72 - CA_TTR_2 CE1_TTR_10 1 7.316923e-03 7.547081e-05 ; 0.466561 1.773446e-01 7.582300e-02 5.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 73 - CA_TTR_2 CE2_TTR_10 1 7.316923e-03 7.547081e-05 ; 0.466561 1.773446e-01 7.582300e-02 5.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 74 - CA_TTR_2 CZ_TTR_10 1 8.201287e-03 9.151655e-05 ; 0.472719 1.837403e-01 8.977700e-02 6.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 75 - CA_TTR_2 OH_TTR_10 1 2.524869e-03 7.510654e-06 ; 0.379233 2.121974e-01 2.608400e-01 9.600000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 76 - CA_TTR_2 C_TTR_10 1 1.183155e-02 1.694075e-04 ; 0.492775 2.065812e-01 1.641240e-01 2.300000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 77 - CA_TTR_2 O_TTR_10 1 6.458634e-03 4.332987e-05 ; 0.434285 2.406767e-01 4.039050e-01 7.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 14 78 - CA_TTR_2 N_TTR_11 1 5.467401e-03 5.934221e-05 ; 0.470541 1.259326e-01 1.950100e-02 3.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 14 79 - CA_TTR_2 CA_TTR_11 1 2.570017e-02 6.136207e-04 ; 0.536612 2.690989e-01 8.556760e-01 2.550000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 80 - CA_TTR_2 CB_TTR_11 1 1.494596e-02 2.060660e-04 ; 0.489682 2.710073e-01 8.999130e-01 4.500000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 14 81 - CA_TTR_2 OG_TTR_11 1 3.147467e-03 9.259820e-06 ; 0.378536 2.674607e-01 8.194390e-01 1.980000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 82 - CB_TTR_2 CB_TTR_2 1 4.867722e-03 2.154178e-05 ; 0.405191 2.749856e-01 9.996200e-01 3.730000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 15 - CB_TTR_2 OG1_TTR_2 1 2.073088e-03 3.917231e-06 ; 0.351609 2.742813e-01 9.811960e-01 2.170000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 16 - CB_TTR_2 CG2_TTR_2 1 3.755907e-03 1.282798e-05 ; 0.388067 2.749232e-01 9.979740e-01 5.310000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 17 - CB_TTR_2 C_TTR_2 1 1.097193e-02 1.096123e-04 ; 0.464083 2.745661e-01 9.886060e-01 1.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 18 - CB_TTR_2 O_TTR_2 1 3.003837e-03 8.208458e-06 ; 0.373908 2.748092e-01 9.949720e-01 3.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 19 - CB_TTR_2 N_TTR_3 1 9.436062e-03 8.397570e-05 ; 0.455226 2.650745e-01 7.693880e-01 6.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 20 - CB_TTR_2 CA_TTR_3 1 3.178806e-02 9.836195e-04 ; 0.560308 2.568271e-01 6.187850e-01 1.690000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 21 - CB_TTR_2 CB_TTR_3 1 2.018342e-02 6.685936e-04 ; 0.566710 1.523237e-01 3.915500e-02 4.700000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 22 - CB_TTR_2 CD_TTR_3 1 5.205996e-03 9.603995e-05 ; 0.514033 7.054979e-02 6.117000e-03 9.490000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 25 - CB_TTR_2 O_TTR_3 1 3.065442e-03 2.435685e-05 ; 0.446706 9.645067e-02 8.951000e-03 6.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 27 - CB_TTR_2 C_TTR_6 1 1.126538e-03 3.559336e-06 ; 0.383063 8.913795e-02 2.282442e-03 2.003875e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 44 - CB_TTR_2 C_TTR_7 1 1.778468e-03 8.821439e-06 ; 0.412967 8.963814e-02 2.311455e-03 1.001625e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 52 - CB_TTR_2 O_TTR_7 1 4.541908e-04 6.231924e-07 ; 0.333348 8.275506e-02 1.942660e-03 2.005025e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 15 53 - CB_TTR_2 N_TTR_8 1 1.740067e-03 8.433565e-06 ; 0.411378 8.975540e-02 2.318310e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 15 54 - CB_TTR_2 C_TTR_8 1 2.375036e-03 1.494107e-05 ; 0.429654 9.438409e-02 2.605767e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 58 - CB_TTR_2 O_TTR_8 1 3.939553e-04 4.762676e-07 ; 0.326388 8.146721e-02 1.880497e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 15 59 - CB_TTR_2 CA_TTR_9 1 1.196932e-02 1.320347e-04 ; 0.471813 2.712633e-01 9.983020e-01 7.720000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 61 - CB_TTR_2 CB_TTR_9 1 4.779651e-03 2.165731e-05 ; 0.406788 2.637108e-01 9.999590e-01 9.440000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 62 - CB_TTR_2 CG_TTR_9 1 1.210486e-02 1.451653e-04 ; 0.478429 2.523461e-01 9.572090e-01 1.220000e-03 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 63 - CB_TTR_2 CD_TTR_9 1 8.707670e-03 1.901333e-04 ; 0.528680 9.969784e-02 1.212400e-02 8.710000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 64 - CB_TTR_2 C_TTR_9 1 8.594159e-03 6.790198e-05 ; 0.446286 2.719345e-01 9.222230e-01 1.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 65 - CB_TTR_2 O_TTR_9 1 4.381637e-03 1.883213e-05 ; 0.403222 2.548668e-01 5.875620e-01 2.200000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 66 - CB_TTR_2 N_TTR_10 1 5.631385e-03 2.926556e-05 ; 0.416189 2.709029e-01 8.974330e-01 8.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 67 - CB_TTR_2 CA_TTR_10 1 1.290848e-02 1.516337e-04 ; 0.476782 2.747227e-01 9.927030e-01 6.340000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 68 - CB_TTR_2 CB_TTR_10 1 1.694548e-02 3.915753e-04 ; 0.533696 1.833295e-01 9.988200e-02 7.880000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 15 69 - CB_TTR_2 CD1_TTR_10 1 1.159440e-03 3.727501e-06 ; 0.384174 9.016104e-02 2.342180e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 71 - CB_TTR_2 CD2_TTR_10 1 1.159440e-03 3.727501e-06 ; 0.384174 9.016104e-02 2.342180e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 72 - CB_TTR_2 CE1_TTR_10 1 0.000000e+00 2.010623e-05 ; 0.406079 -2.010623e-05 2.300000e-05 1.166000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 73 - CB_TTR_2 CE2_TTR_10 1 0.000000e+00 2.010623e-05 ; 0.406079 -2.010623e-05 2.300000e-05 1.166000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 74 - CB_TTR_2 CZ_TTR_10 1 1.673668e-03 7.344293e-06 ; 0.404619 9.535175e-02 2.670227e-03 7.742000e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 75 - CB_TTR_2 OH_TTR_10 1 0.000000e+00 9.397862e-05 ; 0.461763 -9.397862e-05 5.083000e-03 1.512000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 76 - CB_TTR_2 C_TTR_10 1 3.805361e-03 1.317531e-05 ; 0.388950 2.747710e-01 9.939700e-01 1.250000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 77 - CB_TTR_2 O_TTR_10 1 9.602111e-04 8.414293e-07 ; 0.309344 2.739402e-01 9.723960e-01 2.250000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 78 - CB_TTR_2 N_TTR_11 1 5.578267e-03 2.849195e-05 ; 0.414990 2.730338e-01 9.493930e-01 4.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 79 - CB_TTR_2 CA_TTR_11 1 7.262026e-03 5.016934e-05 ; 0.436412 2.627951e-01 9.998450e-01 9.670000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 80 - CB_TTR_2 CB_TTR_11 1 5.256747e-03 2.650129e-05 ; 0.414087 2.606797e-01 9.953790e-01 1.018000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 15 81 - CB_TTR_2 OG_TTR_11 1 9.918747e-04 9.013053e-07 ; 0.311221 2.728863e-01 9.457000e-01 4.540000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 82 - CB_TTR_2 C_TTR_11 1 6.988656e-03 9.375974e-05 ; 0.487458 1.302300e-01 2.184500e-02 4.740000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 83 - OG1_TTR_2 OG1_TTR_2 1 3.868217e-04 1.746007e-07 ; 0.276963 2.142475e-01 2.009610e-01 7.600000e-05 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 16 16 - OG1_TTR_2 CG2_TTR_2 1 1.053025e-03 1.093997e-06 ; 0.318246 2.533970e-01 5.651890e-01 2.850000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 16 17 - OG1_TTR_2 C_TTR_2 1 2.228590e-03 6.489284e-06 ; 0.377886 1.913390e-01 1.097310e-01 2.000000e-06 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 18 - OG1_TTR_2 O_TTR_2 1 5.958301e-04 4.270089e-07 ; 0.299148 2.078490e-01 1.697130e-01 1.500000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 19 - OG1_TTR_2 N_TTR_7 1 0.000000e+00 6.748938e-07 ; 0.306034 -6.748938e-07 2.063375e-04 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 16 46 - OG1_TTR_2 CB_TTR_7 1 0.000000e+00 3.004116e-06 ; 0.346585 -3.004116e-06 1.241525e-04 1.100675e-04 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 16 48 - OG1_TTR_2 CA_TTR_8 1 4.141385e-04 4.328601e-07 ; 0.318567 9.905662e-02 2.932112e-03 1.850250e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 16 55 - OG1_TTR_2 O_TTR_8 1 0.000000e+00 5.632983e-07 ; 0.301459 -5.632983e-07 2.455000e-06 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 16 59 - OG1_TTR_2 N_TTR_9 1 0.000000e+00 1.134116e-06 ; 0.319562 -1.134116e-06 4.000000e-06 1.900000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 16 60 - OG1_TTR_2 CA_TTR_9 1 1.911405e-03 5.094261e-06 ; 0.372353 1.792934e-01 7.982800e-02 2.170000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 61 - OG1_TTR_2 CB_TTR_9 1 6.467887e-04 5.739755e-07 ; 0.309995 1.822097e-01 8.622000e-02 3.650000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 62 - OG1_TTR_2 CG_TTR_9 1 5.725826e-04 5.163442e-07 ; 0.310826 1.587366e-01 4.638200e-02 5.400000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 63 - OG1_TTR_2 CD_TTR_9 1 2.810258e-03 1.506285e-05 ; 0.418338 1.310766e-01 2.233900e-02 3.020000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 64 - OG1_TTR_2 C_TTR_9 1 7.137441e-04 7.728407e-07 ; 0.320448 1.647916e-01 5.442600e-02 1.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 65 - OG1_TTR_2 O_TTR_9 1 1.623937e-04 4.174620e-08 ; 0.252159 1.579289e-01 4.540300e-02 6.200000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 66 - OG1_TTR_2 N_TTR_10 1 1.118151e-03 1.904684e-06 ; 0.345584 1.641037e-01 5.344600e-02 3.000000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 16 67 - OG1_TTR_2 CA_TTR_10 1 6.362575e-03 3.922672e-05 ; 0.428211 2.580024e-01 6.382960e-01 1.500000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 68 - OG1_TTR_2 CB_TTR_10 1 0.000000e+00 3.650162e-06 ; 0.352257 -3.650162e-06 7.300000e-05 2.750000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 16 69 - OG1_TTR_2 CG_TTR_10 1 0.000000e+00 1.179531e-06 ; 0.320609 -1.179531e-06 1.826950e-04 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 70 - OG1_TTR_2 CE1_TTR_10 1 3.470464e-04 3.134877e-07 ; 0.310913 9.604939e-02 2.717687e-03 2.001650e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 73 - OG1_TTR_2 CE2_TTR_10 1 3.470464e-04 3.134877e-07 ; 0.310913 9.604939e-02 2.717687e-03 2.001650e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 74 - OG1_TTR_2 CZ_TTR_10 1 3.669852e-04 3.998364e-07 ; 0.320779 8.420829e-02 2.015277e-03 4.675250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 75 - OG1_TTR_2 OH_TTR_10 1 7.642932e-05 1.741394e-08 ; 0.247138 8.386159e-02 1.997710e-03 2.093225e-04 0.001408 0.000240 5.018430e-07 0.432928 True native_MD 16 76 - OG1_TTR_2 C_TTR_10 1 1.430976e-03 1.901392e-06 ; 0.331568 2.692361e-01 8.587810e-01 3.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 77 - OG1_TTR_2 O_TTR_10 1 2.096132e-04 4.080314e-08 ; 0.240739 2.692053e-01 8.580840e-01 9.200000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 78 - OG1_TTR_2 N_TTR_11 1 1.214388e-03 1.398257e-06 ; 0.323746 2.636746e-01 7.414580e-01 1.400000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 16 79 - OG1_TTR_2 CA_TTR_11 1 1.686926e-03 2.601914e-06 ; 0.339912 2.734257e-01 9.592710e-01 2.460000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 80 - OG1_TTR_2 CB_TTR_11 1 9.767433e-04 8.737433e-07 ; 0.310409 2.729713e-01 9.478270e-01 3.350000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 16 81 - OG1_TTR_2 OG_TTR_11 1 2.253185e-04 4.674193e-08 ; 0.243305 2.715358e-01 9.125630e-01 2.070000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 16 82 - OG1_TTR_2 C_TTR_11 1 1.651191e-03 5.469536e-06 ; 0.386093 1.246190e-01 1.883600e-02 1.650000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 83 - OG1_TTR_2 O1_TTR_11 1 0.000000e+00 3.041301e-07 ; 0.286366 -3.041301e-07 1.812600e-04 0.000000e+00 0.001408 0.000240 2.941733e-07 0.414081 True native_MD 16 84 - OG1_TTR_2 O2_TTR_11 1 0.000000e+00 3.041301e-07 ; 0.286366 -3.041301e-07 1.812600e-04 0.000000e+00 0.001408 0.000240 2.941733e-07 0.414081 True native_MD 16 85 - CG2_TTR_2 CG2_TTR_2 1 2.913878e-03 7.799437e-06 ; 0.372619 2.721569e-01 9.276570e-01 3.500000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 17 - CG2_TTR_2 C_TTR_2 1 6.094291e-03 3.513621e-05 ; 0.423453 2.642600e-01 7.530130e-01 2.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 18 - CG2_TTR_2 O_TTR_2 1 1.431648e-03 1.921563e-06 ; 0.332126 2.666599e-01 8.022900e-01 3.900000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 19 - CG2_TTR_2 N_TTR_3 1 4.179324e-03 2.263441e-05 ; 0.419061 1.929225e-01 1.144180e-01 2.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 20 - CG2_TTR_2 CA_TTR_3 1 1.545520e-02 2.824323e-04 ; 0.513224 2.114341e-01 1.865690e-01 1.830000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 21 - CG2_TTR_2 CB_TTR_3 1 0.000000e+00 2.381167e-05 ; 0.411844 -2.381167e-05 6.850000e-04 4.240000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 22 - CG2_TTR_2 O_TTR_3 1 1.905047e-03 6.807289e-06 ; 0.391001 1.332838e-01 2.368000e-02 8.300000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 27 - CG2_TTR_2 N_TTR_4 1 0.000000e+00 3.571930e-06 ; 0.351621 -3.571930e-06 7.800000e-05 6.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 28 - CG2_TTR_2 CA_TTR_4 1 0.000000e+00 2.478862e-05 ; 0.413226 -2.478862e-05 5.080000e-04 4.630000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 29 - CG2_TTR_2 C_TTR_7 1 6.385729e-04 1.081197e-06 ; 0.345236 9.428793e-02 2.599447e-03 6.290750e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 52 - CG2_TTR_2 O_TTR_7 1 3.379128e-04 3.171772e-07 ; 0.312908 9.000098e-02 2.332732e-03 3.925000e-07 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 17 53 - CG2_TTR_2 N_TTR_8 1 7.847717e-04 1.714365e-06 ; 0.360214 8.980972e-02 2.321492e-03 2.170000e-06 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 17 54 - CG2_TTR_2 C_TTR_8 1 1.453627e-03 5.648897e-06 ; 0.396508 9.351522e-02 2.549215e-03 3.137250e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 58 - CG2_TTR_2 O_TTR_8 1 2.827024e-04 2.555457e-07 ; 0.310949 7.818626e-02 1.730970e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 17 59 - CG2_TTR_2 N_TTR_9 1 4.084396e-03 2.870944e-05 ; 0.437673 1.452684e-01 3.249800e-02 1.600000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 60 - CG2_TTR_2 CA_TTR_9 1 3.071941e-03 8.757106e-06 ; 0.376552 2.694047e-01 9.997260e-01 8.120000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 61 - CG2_TTR_2 CB_TTR_9 1 1.282133e-03 1.560763e-06 ; 0.326764 2.633111e-01 9.999390e-01 9.540000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 62 - CG2_TTR_2 CG_TTR_9 1 1.765754e-03 3.059978e-06 ; 0.346576 2.547311e-01 9.843510e-01 1.178000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 63 - CG2_TTR_2 CD_TTR_9 1 8.222884e-03 6.589615e-05 ; 0.447342 2.565242e-01 7.061680e-01 8.060000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 64 - CG2_TTR_2 C_TTR_9 1 2.425921e-03 5.353461e-06 ; 0.360822 2.748265e-01 9.954270e-01 2.340000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 65 - CG2_TTR_2 O_TTR_9 1 7.111421e-04 4.710564e-07 ; 0.295247 2.683984e-01 8.399890e-01 2.620000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 66 - CG2_TTR_2 N_TTR_10 1 1.958113e-03 3.493508e-06 ; 0.348260 2.743808e-01 9.837790e-01 1.140000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 67 - CG2_TTR_2 CA_TTR_10 1 6.289792e-03 3.596955e-05 ; 0.422879 2.749651e-01 9.990780e-01 6.020000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 68 - CG2_TTR_2 CB_TTR_10 1 1.109519e-02 1.468064e-04 ; 0.486334 2.096352e-01 1.932400e-01 7.610000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 17 69 - CG2_TTR_2 CG_TTR_10 1 5.975112e-04 1.129190e-06 ; 0.351617 7.904331e-02 1.768842e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 70 - CG2_TTR_2 CD1_TTR_10 1 3.192869e-04 3.245598e-07 ; 0.317092 7.852492e-02 1.745837e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 71 - CG2_TTR_2 CD2_TTR_10 1 3.192869e-04 3.245598e-07 ; 0.317092 7.852492e-02 1.745837e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 72 - CG2_TTR_2 CE1_TTR_10 1 5.192069e-04 7.926732e-07 ; 0.339333 8.502110e-02 2.057070e-03 1.002650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 73 - CG2_TTR_2 CE2_TTR_10 1 5.192069e-04 7.926732e-07 ; 0.339333 8.502110e-02 2.057070e-03 1.002650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 74 - CG2_TTR_2 C_TTR_10 1 2.718751e-03 6.722118e-06 ; 0.367725 2.748987e-01 9.973290e-01 1.880000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 77 - CG2_TTR_2 O_TTR_10 1 7.938462e-04 5.740624e-07 ; 0.299597 2.744439e-01 9.854200e-01 2.770000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 78 - CG2_TTR_2 N_TTR_11 1 3.985799e-03 1.505206e-05 ; 0.394621 2.638607e-01 7.451130e-01 6.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 79 - CG2_TTR_2 CA_TTR_11 1 7.615202e-03 5.502020e-05 ; 0.439683 2.635000e-01 9.722860e-01 9.230000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 80 - CG2_TTR_2 CB_TTR_11 1 5.171294e-03 2.587490e-05 ; 0.413568 2.583805e-01 8.575970e-01 9.320000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 17 81 - CG2_TTR_2 OG_TTR_11 1 1.388157e-03 1.822571e-06 ; 0.330908 2.643216e-01 7.542390e-01 4.750000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 17 82 - C_TTR_2 C_TTR_2 1 6.324640e-03 3.701407e-05 ; 0.424511 2.701748e-01 8.803390e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 18 - C_TTR_2 O_TTR_2 1 1.191222e-03 1.290154e-06 ; 0.320461 2.749692e-01 9.991860e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 18 19 - C_TTR_2 N_TTR_3 1 2.611624e-03 6.203379e-06 ; 0.365275 2.748736e-01 9.966680e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 18 20 - C_TTR_2 CA_TTR_3 1 9.872903e-03 8.866699e-05 ; 0.455917 2.748323e-01 9.955800e-01 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 21 - C_TTR_2 CB_TTR_3 1 9.368221e-03 8.062048e-05 ; 0.452687 2.721503e-01 9.274950e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 22 - C_TTR_2 CG1_TTR_3 1 7.543705e-03 6.034077e-05 ; 0.447203 2.357754e-01 3.548600e-01 1.300000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 18 23 - C_TTR_2 CG2_TTR_3 1 4.012072e-03 1.715821e-05 ; 0.402888 2.345339e-01 3.434120e-01 8.000000e-06 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 18 24 - C_TTR_2 CD_TTR_3 1 3.383708e-03 1.471083e-05 ; 0.403993 1.945758e-01 1.195250e-01 7.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 18 25 - C_TTR_2 C_TTR_3 1 5.143211e-03 3.526091e-05 ; 0.435856 1.875492e-01 9.927900e-02 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 26 - C_TTR_2 O_TTR_3 1 3.291199e-03 1.043572e-05 ; 0.383290 2.594932e-01 6.639310e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 18 27 - C_TTR_2 C_TTR_5 1 2.693638e-03 1.422145e-05 ; 0.417286 1.275483e-01 6.020832e-03 6.430000e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 36 - C_TTR_2 N_TTR_6 1 1.433682e-03 3.866903e-06 ; 0.373094 1.328870e-01 6.889807e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 18 38 - C_TTR_2 CA_TTR_6 1 4.643865e-03 3.902841e-05 ; 0.450903 1.381396e-01 7.867097e-03 1.172500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 18 39 - C_TTR_2 CB_TTR_6 1 2.234123e-03 8.882007e-06 ; 0.398016 1.404892e-01 8.348017e-03 1.191650e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 18 40 - C_TTR_2 C_TTR_6 1 0.000000e+00 2.845575e-06 ; 0.345023 -2.845575e-06 1.088375e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 44 - C_TTR_2 O_TTR_6 1 0.000000e+00 8.663061e-07 ; 0.312468 -8.663061e-07 1.616300e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 18 45 - C_TTR_2 CA_TTR_7 1 0.000000e+00 1.412368e-05 ; 0.394302 -1.412368e-05 1.212250e-04 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 18 47 - C_TTR_2 CA_TTR_8 1 3.585579e-03 4.178220e-05 ; 0.476144 7.692497e-02 1.676705e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 18 55 - C_TTR_2 CB_TTR_8 1 1.512122e-03 6.994129e-06 ; 0.408186 8.172967e-02 1.893002e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 18 56 - C_TTR_2 OG_TTR_8 1 0.000000e+00 1.731551e-06 ; 0.331032 -1.731551e-06 3.252500e-06 7.674750e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 18 57 - C_TTR_2 C_TTR_8 1 1.685163e-03 8.993111e-06 ; 0.418034 7.894307e-02 1.764370e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 58 - C_TTR_2 O_TTR_8 1 2.896961e-04 2.575356e-07 ; 0.310086 8.146816e-02 1.880542e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 18 59 - C_TTR_2 CA_TTR_9 1 1.148904e-02 1.495533e-04 ; 0.485011 2.206539e-01 2.380120e-01 2.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 61 - C_TTR_2 CB_TTR_9 1 4.319065e-03 1.741613e-05 ; 0.398958 2.677737e-01 8.262430e-01 4.300000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 18 62 - C_TTR_2 CG_TTR_9 1 7.821166e-03 6.260876e-05 ; 0.447261 2.442575e-01 4.439710e-01 8.000000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 18 63 - C_TTR_2 C_TTR_9 1 0.000000e+00 2.931902e-06 ; 0.345883 -2.931902e-06 8.251750e-05 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 65 - C_TTR_2 O_TTR_9 1 0.000000e+00 9.991458e-07 ; 0.316205 -9.991458e-07 4.237750e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 18 66 - C_TTR_2 N_TTR_10 1 0.000000e+00 2.969017e-06 ; 0.346246 -2.969017e-06 7.500000e-08 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 18 67 - C_TTR_2 CB_TTR_10 1 0.000000e+00 7.371093e-06 ; 0.373503 -7.371093e-06 6.140250e-05 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 18 69 - C_TTR_2 CG_TTR_10 1 0.000000e+00 3.027665e-06 ; 0.346811 -3.027665e-06 6.069750e-05 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 70 - C_TTR_2 CE1_TTR_10 1 2.755631e-03 1.287237e-05 ; 0.408858 1.474768e-01 3.445000e-02 1.510000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 73 - C_TTR_2 CE2_TTR_10 1 2.755631e-03 1.287237e-05 ; 0.408858 1.474768e-01 3.445000e-02 1.510000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 74 - C_TTR_2 CZ_TTR_10 1 3.178984e-03 1.785130e-05 ; 0.421596 1.415294e-01 2.944200e-02 2.270000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 75 - C_TTR_2 OH_TTR_10 1 1.471953e-03 2.453129e-06 ; 0.344327 2.208042e-01 2.389590e-01 3.350000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 18 76 - C_TTR_2 CB_TTR_11 1 0.000000e+00 7.504653e-06 ; 0.374063 -7.504653e-06 1.830000e-04 9.000000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 18 81 - C_TTR_2 OG_TTR_11 1 0.000000e+00 1.285601e-06 ; 0.322918 -1.285601e-06 2.810000e-04 3.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 18 82 - O_TTR_2 O_TTR_2 1 6.526407e-03 3.929775e-05 ; 0.426529 2.709697e-01 8.990180e-01 6.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 19 19 - O_TTR_2 N_TTR_3 1 2.906357e-04 7.679421e-08 ; 0.253316 2.749854e-01 9.996140e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 19 20 - O_TTR_2 CA_TTR_3 1 1.951577e-03 3.462545e-06 ; 0.347938 2.749893e-01 9.997170e-01 0.000000e+00 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 21 - O_TTR_2 CB_TTR_3 1 2.332045e-03 4.946801e-06 ; 0.358452 2.748459e-01 9.959390e-01 1.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 22 - O_TTR_2 CG1_TTR_3 1 2.241573e-03 4.773284e-06 ; 0.358683 2.631652e-01 7.315500e-01 3.400000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 19 23 - O_TTR_2 CG2_TTR_3 1 8.265386e-04 7.215186e-07 ; 0.309146 2.367112e-01 3.637400e-01 1.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 19 24 - O_TTR_2 CD_TTR_3 1 8.945355e-04 9.253361e-07 ; 0.318017 2.161900e-01 2.115410e-01 7.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 19 25 - O_TTR_2 C_TTR_3 1 2.784930e-03 7.211798e-06 ; 0.370571 2.688592e-01 8.502750e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 26 - O_TTR_2 O_TTR_3 1 1.137516e-03 1.176386e-06 ; 0.318004 2.749825e-01 9.995390e-01 1.800000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 19 27 - O_TTR_2 O_TTR_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 32 - O_TTR_2 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 37 - O_TTR_2 N_TTR_6 1 2.131831e-04 6.883038e-08 ; 0.261922 1.650689e-01 1.552944e-02 6.437500e-06 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 19 38 - O_TTR_2 CB_TTR_6 1 5.636228e-04 5.206696e-07 ; 0.312077 1.525299e-01 1.131453e-02 2.122150e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 19 40 - O_TTR_2 C_TTR_6 1 0.000000e+00 1.015378e-06 ; 0.316630 -1.015378e-06 3.598250e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 19 44 - O_TTR_2 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 45 - O_TTR_2 N_TTR_7 1 0.000000e+00 7.662918e-07 ; 0.309290 -7.662918e-07 1.665000e-06 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 19 46 - O_TTR_2 CB_TTR_7 1 0.000000e+00 2.960566e-06 ; 0.346163 -2.960566e-06 4.832500e-06 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 19 48 - O_TTR_2 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 53 - O_TTR_2 O_TTR_8 1 1.709922e-03 9.253521e-06 ; 0.419007 7.899246e-02 1.766572e-03 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 19 59 - O_TTR_2 CA_TTR_9 1 5.166844e-03 3.790252e-05 ; 0.440799 1.760851e-01 7.334200e-02 2.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 61 - O_TTR_2 CB_TTR_9 1 1.742843e-03 2.932840e-06 ; 0.344883 2.589214e-01 6.539790e-01 5.900000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 19 62 - O_TTR_2 CG_TTR_9 1 3.072233e-03 1.024113e-05 ; 0.386499 2.304097e-01 3.079690e-01 9.300000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 19 63 - O_TTR_2 CD_TTR_9 1 0.000000e+00 2.835300e-06 ; 0.344919 -2.835300e-06 9.000000e-06 4.500000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 19 64 - O_TTR_2 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 66 - O_TTR_2 CA_TTR_10 1 0.000000e+00 5.388758e-06 ; 0.363879 -5.388758e-06 2.015750e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 19 68 - O_TTR_2 CB_TTR_10 1 0.000000e+00 3.180074e-06 ; 0.348233 -3.180074e-06 1.950000e-06 9.688000e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 19 69 - O_TTR_2 CG_TTR_10 1 0.000000e+00 8.729172e-07 ; 0.312666 -8.729172e-07 1.512125e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 19 70 - O_TTR_2 CD1_TTR_10 1 0.000000e+00 1.310732e-06 ; 0.323439 -1.310732e-06 1.000000e-05 1.280000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 71 - O_TTR_2 CD2_TTR_10 1 0.000000e+00 1.310732e-06 ; 0.323439 -1.310732e-06 1.000000e-05 1.280000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 72 - O_TTR_2 CE1_TTR_10 1 1.005767e-03 1.738923e-06 ; 0.346442 1.454300e-01 3.263700e-02 2.490000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 73 - O_TTR_2 CE2_TTR_10 1 1.005767e-03 1.738923e-06 ; 0.346442 1.454300e-01 3.263700e-02 2.490000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 74 - O_TTR_2 CZ_TTR_10 1 1.069319e-03 1.855687e-06 ; 0.346657 1.540457e-01 4.097700e-02 3.320000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 75 - O_TTR_2 OH_TTR_10 1 2.606385e-04 8.031338e-08 ; 0.259891 2.114605e-01 1.866990e-01 3.950000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 19 76 - O_TTR_2 O_TTR_10 1 0.000000e+00 3.906701e-06 ; 0.354256 -3.906701e-06 7.800000e-05 8.700000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 19 78 - O_TTR_2 CB_TTR_11 1 0.000000e+00 3.293861e-06 ; 0.349255 -3.293861e-06 7.000000e-06 1.240000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 19 81 - O_TTR_2 OG_TTR_11 1 0.000000e+00 4.107453e-07 ; 0.293628 -4.107453e-07 2.720000e-04 9.400000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 19 82 - O_TTR_2 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 19 84 - O_TTR_2 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 19 85 - N_TTR_3 N_TTR_3 1 2.408071e-03 9.359068e-06 ; 0.396516 1.548980e-01 4.191000e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 20 20 - N_TTR_3 CA_TTR_3 1 5.242225e-03 2.498355e-05 ; 0.410226 2.749902e-01 9.997420e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 21 - N_TTR_3 CB_TTR_3 1 9.517768e-03 8.426912e-05 ; 0.454837 2.687459e-01 8.477330e-01 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 22 - N_TTR_3 CG1_TTR_3 1 5.580190e-03 3.343258e-05 ; 0.426174 2.328456e-01 3.284350e-01 6.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 20 23 - N_TTR_3 CG2_TTR_3 1 4.455545e-03 2.175367e-05 ; 0.411881 2.281440e-01 2.900800e-01 8.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 20 24 - N_TTR_3 CD_TTR_3 1 2.556030e-03 9.061260e-06 ; 0.390484 1.802534e-01 8.187800e-02 2.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 20 25 - N_TTR_3 C_TTR_3 1 0.000000e+00 1.871085e-06 ; 0.333177 -1.871085e-06 1.220000e-04 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 20 26 - N_TTR_3 O_TTR_3 1 2.577840e-03 6.935492e-06 ; 0.372938 2.395381e-01 3.919390e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 20 27 - N_TTR_3 N_TTR_4 1 0.000000e+00 9.961502e-07 ; 0.316126 -9.961502e-07 2.570000e-04 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 20 28 - N_TTR_3 CA_TTR_4 1 0.000000e+00 1.368507e-05 ; 0.393267 -1.368507e-05 2.000000e-06 5.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 29 - N_TTR_3 C_TTR_5 1 0.000000e+00 1.591049e-06 ; 0.328705 -1.591049e-06 1.520050e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 36 - N_TTR_3 N_TTR_6 1 0.000000e+00 9.292577e-07 ; 0.314300 -9.292577e-07 1.437700e-04 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 20 38 - N_TTR_3 CA_TTR_6 1 3.055428e-03 2.971714e-05 ; 0.462015 7.853751e-02 1.746392e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 39 - N_TTR_3 CB_TTR_6 1 2.913870e-03 1.513561e-05 ; 0.416155 1.402428e-01 8.296230e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 40 - N_TTR_3 CG_TTR_6 1 4.069122e-03 2.134628e-05 ; 0.416841 1.939185e-01 3.217783e-02 1.013975e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 41 - N_TTR_3 CD1_TTR_6 1 1.782910e-03 4.465588e-06 ; 0.368518 1.779591e-01 2.150430e-02 8.034750e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 20 42 - N_TTR_3 CD2_TTR_6 1 1.782910e-03 4.465588e-06 ; 0.368518 1.779591e-01 2.150430e-02 8.034750e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 20 43 - N_TTR_3 C_TTR_6 1 0.000000e+00 1.631878e-06 ; 0.329400 -1.631878e-06 1.213050e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 44 - N_TTR_3 O_TTR_6 1 0.000000e+00 4.836109e-07 ; 0.297651 -4.836109e-07 2.254775e-04 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 20 45 - N_TTR_3 CA_TTR_7 1 0.000000e+00 8.196713e-06 ; 0.376822 -8.196713e-06 1.212700e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 47 - N_TTR_3 CB_TTR_7 1 0.000000e+00 6.461491e-06 ; 0.369426 -6.461491e-06 4.350000e-07 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 48 - N_TTR_3 CG_TTR_7 1 0.000000e+00 7.630386e-06 ; 0.374581 -7.630386e-06 2.261175e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 49 - N_TTR_3 CA_TTR_8 1 1.734025e-03 8.957927e-06 ; 0.415775 8.391571e-02 2.000442e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 55 - N_TTR_3 CB_TTR_8 1 8.843398e-04 1.951394e-06 ; 0.360818 1.001921e-01 3.017402e-03 1.002100e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 56 - N_TTR_3 C_TTR_8 1 5.518193e-04 9.345132e-07 ; 0.345248 8.146075e-02 1.880190e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 58 - N_TTR_3 O_TTR_8 1 5.720444e-05 1.004284e-08 ; 0.236631 8.145974e-02 1.880142e-03 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 20 59 - N_TTR_3 N_TTR_9 1 0.000000e+00 9.514545e-07 ; 0.314919 -9.514545e-07 1.163825e-04 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 20 60 - N_TTR_3 CA_TTR_9 1 4.365641e-03 4.920933e-05 ; 0.473514 9.682525e-02 9.040000e-03 1.500000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 61 - N_TTR_3 CB_TTR_9 1 5.091256e-03 2.556312e-05 ; 0.413807 2.534989e-01 5.667110e-01 2.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 20 62 - N_TTR_3 CG_TTR_9 1 4.749978e-03 2.227223e-05 ; 0.409115 2.532559e-01 5.630860e-01 7.300000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 20 63 - N_TTR_3 CD_TTR_9 1 0.000000e+00 6.148831e-06 ; 0.367902 -6.148831e-06 1.000000e-06 2.800000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 20 64 - N_TTR_3 O_TTR_9 1 0.000000e+00 5.606520e-07 ; 0.301341 -5.606520e-07 5.917500e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 20 66 - N_TTR_3 N_TTR_10 1 0.000000e+00 9.799986e-07 ; 0.315696 -9.799986e-07 8.868750e-05 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 20 67 - N_TTR_3 CB_TTR_10 1 0.000000e+00 4.283176e-06 ; 0.356983 -4.283176e-06 6.068750e-05 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 69 - N_TTR_3 CG_TTR_10 1 0.000000e+00 1.757431e-06 ; 0.331441 -1.757431e-06 6.061500e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 70 - N_TTR_3 CD1_TTR_10 1 0.000000e+00 1.631848e-06 ; 0.329400 -1.631848e-06 1.213250e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 71 - N_TTR_3 CD2_TTR_10 1 0.000000e+00 1.631848e-06 ; 0.329400 -1.631848e-06 1.213250e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 72 - N_TTR_3 CE1_TTR_10 1 0.000000e+00 1.835224e-06 ; 0.332640 -1.835224e-06 1.450000e-04 8.300000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 20 73 - N_TTR_3 CE2_TTR_10 1 0.000000e+00 1.835224e-06 ; 0.332640 -1.835224e-06 1.450000e-04 8.300000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 20 74 - N_TTR_3 CZ_TTR_10 1 1.329232e-03 6.268570e-06 ; 0.409507 7.046497e-02 4.506000e-03 9.600000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 20 75 - N_TTR_3 OH_TTR_10 1 7.901006e-04 7.802997e-07 ; 0.315571 2.000061e-01 1.379590e-01 2.480000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 20 76 - N_TTR_3 CA_TTR_11 1 0.000000e+00 8.201824e-06 ; 0.376842 -8.201824e-06 1.205900e-04 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 80 - N_TTR_3 OG_TTR_11 1 0.000000e+00 7.594877e-07 ; 0.309060 -7.594877e-07 7.122500e-05 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 20 82 - N_TTR_3 C_TTR_11 1 0.000000e+00 1.578302e-06 ; 0.328485 -1.578302e-06 1.630975e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 83 - N_TTR_3 O1_TTR_11 1 0.000000e+00 4.097637e-07 ; 0.293570 -4.097637e-07 1.523200e-04 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 20 84 - N_TTR_3 O2_TTR_11 1 0.000000e+00 4.097637e-07 ; 0.293570 -4.097637e-07 1.523200e-04 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 20 85 - CA_TTR_3 CA_TTR_3 1 6.544108e-03 3.893214e-05 ; 0.425673 2.750000e-01 1.000000e+00 4.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 21 - CA_TTR_3 CB_TTR_3 1 5.446901e-03 2.697157e-05 ; 0.412850 2.750000e-01 1.000000e+00 4.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 22 - CA_TTR_3 CG1_TTR_3 1 9.537961e-03 8.287822e-05 ; 0.453417 2.744168e-01 9.847140e-01 7.100000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 21 23 - CA_TTR_3 CG2_TTR_3 1 3.382969e-03 1.041767e-05 ; 0.381428 2.746410e-01 9.905630e-01 6.200000e-05 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 24 - CA_TTR_3 CD_TTR_3 1 9.679659e-03 8.722852e-05 ; 0.456177 2.685355e-01 8.430350e-01 2.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 25 - CA_TTR_3 C_TTR_3 1 5.365698e-03 2.617360e-05 ; 0.411819 2.749977e-01 9.999400e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 26 - CA_TTR_3 O_TTR_3 1 9.003823e-04 7.369916e-07 ; 0.305848 2.749992e-01 9.999780e-01 3.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 21 27 - CA_TTR_3 N_TTR_4 1 8.632088e-03 6.801562e-05 ; 0.446083 2.738817e-01 9.708950e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 21 28 - CA_TTR_3 CA_TTR_4 1 2.743731e-02 6.844205e-04 ; 0.540543 2.749794e-01 9.994550e-01 6.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 29 - CA_TTR_3 CB_TTR_4 1 1.598517e-02 3.076031e-04 ; 0.517661 2.076748e-01 1.689340e-01 1.450000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 30 - CA_TTR_3 C_TTR_4 1 7.955111e-03 1.165356e-04 ; 0.494655 1.357607e-01 2.528100e-02 1.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 31 - CA_TTR_3 O_TTR_4 1 6.209652e-03 4.589139e-05 ; 0.441344 2.100600e-01 1.799190e-01 8.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 21 32 - CA_TTR_3 CB_TTR_5 1 0.000000e+00 2.512724e-05 ; 0.413694 -2.512724e-05 4.580000e-04 1.880000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 35 - CA_TTR_3 C_TTR_6 1 3.824727e-03 3.531115e-05 ; 0.458021 1.035688e-01 3.285997e-03 5.354750e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 44 - CA_TTR_3 N_TTR_7 1 2.058014e-03 1.454256e-05 ; 0.438058 7.281081e-02 1.511247e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 46 - CA_TTR_3 CA_TTR_7 1 1.885859e-02 5.281709e-04 ; 0.551075 1.683387e-01 1.686617e-02 1.451675e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 47 - CA_TTR_3 C_TTR_7 1 4.254285e-03 5.848226e-05 ; 0.489440 7.736936e-02 1.695627e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 52 - CA_TTR_3 N_TTR_8 1 5.137418e-03 5.154082e-05 ; 0.464409 1.280202e-01 6.093015e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 54 - CA_TTR_3 CA_TTR_8 1 1.261937e-02 1.965797e-04 ; 0.499747 2.025241e-01 3.998863e-02 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 55 - CA_TTR_3 OG_TTR_8 1 0.000000e+00 7.249726e-06 ; 0.372987 -7.249726e-06 1.030000e-04 2.870000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 21 57 - CA_TTR_3 C_TTR_8 1 1.493953e-03 6.233379e-06 ; 0.401234 8.951383e-02 2.304210e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 58 - CA_TTR_3 O_TTR_8 1 2.936945e-04 2.384304e-07 ; 0.305429 9.044200e-02 2.358857e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 21 59 - CA_TTR_3 CA_TTR_9 1 2.747540e-02 7.803649e-04 ; 0.552364 2.418412e-01 4.165210e-01 1.920000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 61 - CA_TTR_3 CB_TTR_9 1 9.991688e-03 9.225626e-05 ; 0.458029 2.705340e-01 8.887320e-01 3.510000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 62 - CA_TTR_3 CG_TTR_9 1 1.003923e-02 9.336798e-05 ; 0.458581 2.698628e-01 8.731140e-01 5.220000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 63 - CA_TTR_3 CD_TTR_9 1 1.429631e-02 3.059337e-04 ; 0.526907 1.670170e-01 5.772100e-02 2.830000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 64 - CA_TTR_3 C_TTR_9 1 2.930827e-03 3.021251e-05 ; 0.466516 7.107770e-02 1.446532e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 65 - CA_TTR_3 CA_TTR_10 1 6.743294e-03 9.325403e-05 ; 0.489928 1.219036e-01 5.220952e-03 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 68 - CA_TTR_3 CB_TTR_10 1 4.647179e-03 5.666467e-05 ; 0.479756 9.528102e-02 2.665462e-03 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 21 69 - CA_TTR_3 CG_TTR_10 1 3.229786e-03 2.825935e-05 ; 0.453940 9.228373e-02 2.471157e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 70 - CA_TTR_3 CD1_TTR_10 1 2.373321e-03 1.229460e-05 ; 0.415968 1.145351e-01 4.334482e-03 1.001675e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 71 - CA_TTR_3 CD2_TTR_10 1 2.373321e-03 1.229460e-05 ; 0.415968 1.145351e-01 4.334482e-03 1.001675e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 72 - CA_TTR_3 CE1_TTR_10 1 5.640739e-03 8.068687e-05 ; 0.492695 9.858462e-02 9.470000e-03 5.910000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 73 - CA_TTR_3 CE2_TTR_10 1 5.640739e-03 8.068687e-05 ; 0.492695 9.858462e-02 9.470000e-03 5.910000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 74 - CA_TTR_3 CZ_TTR_10 1 8.906067e-03 1.229472e-04 ; 0.489785 1.612848e-01 5.077000e-02 7.170000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 75 - CA_TTR_3 OH_TTR_10 1 4.764214e-03 2.373471e-05 ; 0.413268 2.390774e-01 5.349560e-01 9.680000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 21 76 - CA_TTR_3 C_TTR_10 1 3.640563e-03 4.649397e-05 ; 0.483472 7.126568e-02 1.453415e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 77 - CA_TTR_3 O_TTR_10 1 0.000000e+00 4.292477e-06 ; 0.357047 -4.292477e-06 1.818425e-04 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 21 78 - CA_TTR_3 N_TTR_11 1 2.052812e-03 1.141342e-05 ; 0.420899 9.230444e-02 2.472450e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 79 - CA_TTR_3 CA_TTR_11 1 5.496367e-03 6.904539e-05 ; 0.482144 1.093847e-01 3.805852e-03 1.001800e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 80 - CA_TTR_3 CB_TTR_11 1 1.903884e-03 8.014633e-06 ; 0.401828 1.130674e-01 4.176775e-03 1.002425e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 21 81 - CA_TTR_3 OG_TTR_11 1 1.028687e-03 2.804103e-06 ; 0.373753 9.434357e-02 2.603102e-03 0.000000e+00 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 21 82 - CB_TTR_3 CB_TTR_3 1 4.827039e-03 2.118313e-05 ; 0.404624 2.749866e-01 9.996450e-01 8.200000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 22 - CB_TTR_3 CG1_TTR_3 1 3.784212e-03 1.302431e-05 ; 0.388565 2.748756e-01 9.967200e-01 1.900000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 23 - CB_TTR_3 CG2_TTR_3 1 3.390799e-03 1.046038e-05 ; 0.381541 2.747873e-01 9.943970e-01 1.850000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 24 - CB_TTR_3 CD_TTR_3 1 3.826930e-03 1.342024e-05 ; 0.389779 2.728228e-01 9.441170e-01 5.140000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 25 - CB_TTR_3 C_TTR_3 1 1.060470e-02 1.027590e-04 ; 0.461729 2.736004e-01 9.637080e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 26 - CB_TTR_3 O_TTR_3 1 3.367301e-03 1.033242e-05 ; 0.381200 2.743480e-01 9.829260e-01 2.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 22 27 - CB_TTR_3 N_TTR_4 1 7.347346e-03 5.048274e-05 ; 0.436016 2.673364e-01 8.167550e-01 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 22 28 - CB_TTR_3 CA_TTR_4 1 2.713339e-02 6.875785e-04 ; 0.541963 2.676861e-01 8.243320e-01 2.130000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 29 - CB_TTR_3 CB_TTR_4 1 8.833628e-03 1.730772e-04 ; 0.519218 1.127142e-01 1.375400e-02 3.390000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 30 - CB_TTR_3 C_TTR_4 1 9.687619e-03 1.244304e-04 ; 0.483933 1.885592e-01 1.019630e-01 1.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 31 - CB_TTR_3 O_TTR_4 1 5.089108e-03 2.916246e-05 ; 0.423023 2.220237e-01 2.467810e-01 3.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 22 32 - CB_TTR_3 N_TTR_5 1 0.000000e+00 8.344492e-06 ; 0.377384 -8.344492e-06 3.350000e-04 1.000000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 22 33 - CB_TTR_3 CA_TTR_5 1 1.244457e-02 3.685970e-04 ; 0.556240 1.050383e-01 1.123000e-02 2.910000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 34 - CB_TTR_3 CB_TTR_5 1 5.940906e-03 8.872719e-05 ; 0.496250 9.944629e-02 9.688000e-03 4.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 35 - CB_TTR_3 CG_TTR_6 1 1.932677e-02 6.102557e-04 ; 0.562202 1.530194e-01 5.948300e-02 1.045000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 41 - CB_TTR_3 CD1_TTR_6 1 1.271665e-02 1.936433e-04 ; 0.497857 2.087773e-01 2.164650e-01 8.720000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 42 - CB_TTR_3 CD2_TTR_6 1 1.271665e-02 1.936433e-04 ; 0.497857 2.087773e-01 2.164650e-01 8.720000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 43 - CB_TTR_3 CD1_TTR_7 1 0.000000e+00 2.698767e-05 ; 0.416163 -2.698767e-05 2.930000e-04 7.920000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 50 - CB_TTR_3 CD2_TTR_7 1 0.000000e+00 2.698767e-05 ; 0.416163 -2.698767e-05 2.930000e-04 7.920000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 51 - CB_TTR_3 C_TTR_7 1 6.435158e-03 5.434894e-05 ; 0.451272 1.904879e-01 2.950747e-02 2.906250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 52 - CB_TTR_3 N_TTR_8 1 3.990287e-03 2.057929e-05 ; 0.415659 1.934274e-01 3.178123e-02 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 54 - CB_TTR_3 CA_TTR_8 1 9.496185e-03 3.017780e-04 ; 0.562803 7.470519e-02 5.040000e-03 6.700000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 55 - CB_TTR_3 CB_TTR_8 1 1.642851e-02 2.888215e-04 ; 0.509924 2.336184e-01 4.511640e-01 9.430000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 56 - CB_TTR_3 OG_TTR_8 1 5.678119e-03 3.686367e-05 ; 0.431916 2.186505e-01 2.257450e-01 5.450000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 22 57 - CB_TTR_3 C_TTR_8 1 6.293649e-03 6.961638e-05 ; 0.472028 1.422439e-01 8.726237e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 58 - CB_TTR_3 O_TTR_8 1 1.194224e-03 3.158333e-06 ; 0.371874 1.128896e-01 4.158055e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 22 59 - CB_TTR_3 N_TTR_9 1 2.923110e-03 2.591584e-05 ; 0.454939 8.242613e-02 1.926590e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 60 - CB_TTR_3 CA_TTR_9 1 6.030935e-03 6.742979e-05 ; 0.472873 1.348520e-01 7.240337e-03 1.800375e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 22 61 - CB_TTR_3 CB_TTR_9 1 1.021974e-02 2.196952e-04 ; 0.527307 1.188499e-01 2.158400e-02 9.350000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 22 62 - CB_TTR_3 CG_TTR_9 1 1.328508e-02 2.878539e-04 ; 0.528001 1.532837e-01 6.855500e-02 1.196000e-03 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 22 63 - CB_TTR_3 C_TTR_9 1 3.265179e-03 3.045224e-05 ; 0.458795 8.752555e-02 2.191372e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 65 - CB_TTR_3 N_TTR_10 1 2.030115e-03 1.412851e-05 ; 0.436948 7.292645e-02 1.515667e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 67 - CB_TTR_3 CA_TTR_10 1 4.726021e-03 4.321883e-05 ; 0.457295 1.291988e-01 6.277082e-03 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 22 68 - CB_TTR_3 CB_TTR_10 1 6.180877e-03 7.899854e-05 ; 0.483535 1.208985e-01 5.090107e-03 1.764575e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 22 69 - CB_TTR_3 CG_TTR_10 1 2.853790e-03 1.731891e-05 ; 0.427087 1.175611e-01 4.678690e-03 9.380500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 70 - CB_TTR_3 CD1_TTR_10 1 1.201276e-03 2.766283e-06 ; 0.363392 1.304154e-01 6.472925e-03 1.005000e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 71 - CB_TTR_3 CD2_TTR_10 1 1.201276e-03 2.766283e-06 ; 0.363392 1.304154e-01 6.472925e-03 1.005000e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 72 - CB_TTR_3 CE1_TTR_10 1 7.179664e-03 6.904870e-05 ; 0.461150 1.866348e-01 1.621080e-01 1.172000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 73 - CB_TTR_3 CE2_TTR_10 1 7.179664e-03 6.904870e-05 ; 0.461150 1.866348e-01 1.621080e-01 1.172000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 74 - CB_TTR_3 CZ_TTR_10 1 7.609703e-03 6.422533e-05 ; 0.451221 2.254079e-01 4.856850e-01 1.261000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 75 - CB_TTR_3 OH_TTR_10 1 1.658090e-03 2.807824e-06 ; 0.345245 2.447860e-01 9.407330e-01 1.464000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 22 76 - CB_TTR_3 C_TTR_10 1 2.091074e-03 1.291369e-05 ; 0.428332 8.465030e-02 2.037898e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 77 - CB_TTR_3 N_TTR_11 1 2.607669e-03 1.653950e-05 ; 0.430241 1.027834e-01 3.221460e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 79 - CB_TTR_3 CA_TTR_11 1 7.134527e-03 1.020611e-04 ; 0.492700 1.246838e-01 5.600682e-03 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 22 80 - CB_TTR_3 OG_TTR_11 1 2.235448e-03 1.309204e-05 ; 0.424561 9.542491e-02 2.675165e-03 1.001600e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 22 82 - CB_TTR_3 C_TTR_11 1 9.787003e-04 2.803609e-06 ; 0.376858 8.541263e-02 2.077510e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 83 - CB_TTR_3 O1_TTR_11 1 5.837537e-04 1.080710e-06 ; 0.350413 7.882979e-02 1.759330e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 22 84 - CB_TTR_3 O2_TTR_11 1 5.837537e-04 1.080710e-06 ; 0.350413 7.882979e-02 1.759330e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 22 85 - CG1_TTR_3 CG1_TTR_3 1 4.057993e-03 1.515938e-05 ; 0.393908 2.715696e-01 9.133770e-01 1.160000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 23 - CG1_TTR_3 CG2_TTR_3 1 2.453872e-03 5.482962e-06 ; 0.361571 2.745545e-01 9.883030e-01 2.690000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 24 - CG1_TTR_3 CD_TTR_3 1 3.071277e-03 8.684854e-06 ; 0.376046 2.715285e-01 9.123850e-01 4.190000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 25 - CG1_TTR_3 C_TTR_3 1 4.992351e-03 2.549600e-05 ; 0.414981 2.443871e-01 4.454930e-01 1.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 26 - CG1_TTR_3 O_TTR_3 1 1.490044e-03 2.228695e-06 ; 0.338175 2.490504e-01 5.038880e-01 3.500000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 23 27 - CG1_TTR_3 N_TTR_4 1 2.782086e-03 1.491528e-05 ; 0.418354 1.297328e-01 2.156000e-02 7.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 23 28 - CG1_TTR_3 CA_TTR_4 1 1.439460e-02 2.428134e-04 ; 0.506422 2.133370e-01 1.961860e-01 2.910000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 29 - CG1_TTR_3 CB_TTR_4 1 0.000000e+00 1.445626e-05 ; 0.395068 -1.445626e-05 1.100000e-04 4.400000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 30 - CG1_TTR_3 O_TTR_4 1 2.382696e-03 9.690626e-06 ; 0.399528 1.464621e-01 3.353900e-02 3.800000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 23 32 - CG1_TTR_3 N_TTR_5 1 0.000000e+00 3.716388e-06 ; 0.352785 -3.716388e-06 6.470000e-04 4.200000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 23 33 - CG1_TTR_3 CA_TTR_5 1 9.202008e-03 1.989788e-04 ; 0.527822 1.063894e-01 1.163800e-02 3.930000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 34 - CG1_TTR_3 CB_TTR_5 1 7.133889e-03 7.862150e-05 ; 0.471740 1.618271e-01 5.032700e-02 4.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 35 - CG1_TTR_3 CB_TTR_6 1 0.000000e+00 2.703026e-05 ; 0.416218 -2.703026e-05 3.000000e-06 3.520000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 40 - CG1_TTR_3 CG_TTR_6 1 1.485068e-02 2.615562e-04 ; 0.510078 2.107986e-01 2.812300e-01 1.074000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 41 - CG1_TTR_3 CD1_TTR_6 1 5.949363e-03 3.774355e-05 ; 0.430258 2.344435e-01 4.254090e-01 8.700000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 42 - CG1_TTR_3 CD2_TTR_6 1 5.949363e-03 3.774355e-05 ; 0.430258 2.344435e-01 4.254090e-01 8.700000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 43 - CG1_TTR_3 C_TTR_6 1 1.204832e-03 4.237100e-06 ; 0.389963 8.564932e-02 2.089965e-03 2.099950e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 44 - CG1_TTR_3 CD1_TTR_7 1 3.909766e-03 4.613111e-05 ; 0.477134 8.284144e-02 7.072000e-03 7.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 50 - CG1_TTR_3 CD2_TTR_7 1 3.909766e-03 4.613111e-05 ; 0.477134 8.284144e-02 7.072000e-03 7.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 51 - CG1_TTR_3 C_TTR_7 1 1.562969e-03 3.912950e-06 ; 0.368490 1.560761e-01 1.237452e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 52 - CG1_TTR_3 O_TTR_7 1 1.224551e-03 2.687330e-06 ; 0.360488 1.394995e-01 8.141947e-03 1.492625e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 23 53 - CG1_TTR_3 N_TTR_8 1 1.275063e-03 2.664736e-06 ; 0.357564 1.525278e-01 1.131393e-02 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 23 54 - CG1_TTR_3 CA_TTR_8 1 1.351594e-02 2.824470e-04 ; 0.524826 1.616945e-01 5.015100e-02 6.730000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 55 - CG1_TTR_3 CB_TTR_8 1 7.689078e-03 5.892391e-05 ; 0.444020 2.508401e-01 7.208240e-01 9.560000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 56 - CG1_TTR_3 OG_TTR_8 1 2.935857e-03 8.622153e-06 ; 0.378425 2.499161e-01 5.155420e-01 5.580000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 23 57 - CG1_TTR_3 C_TTR_8 1 2.022290e-03 9.277307e-06 ; 0.407627 1.102059e-01 3.885595e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 58 - CG1_TTR_3 O_TTR_8 1 0.000000e+00 2.647067e-06 ; 0.342950 -2.647067e-06 7.200000e-05 1.080000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 23 59 - CG1_TTR_3 N_TTR_9 1 9.269338e-04 2.482610e-06 ; 0.372658 8.652248e-02 2.136560e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 23 60 - CG1_TTR_3 CG_TTR_9 1 0.000000e+00 1.842692e-05 ; 0.403139 -1.842692e-05 9.700000e-05 1.299000e-03 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 23 63 - CG1_TTR_3 CA_TTR_10 1 3.330345e-03 3.130470e-05 ; 0.459395 8.857453e-02 2.250197e-03 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 23 68 - CG1_TTR_3 CB_TTR_10 1 8.462368e-04 2.243881e-06 ; 0.372036 7.978549e-02 1.802307e-03 7.593500e-05 0.001408 0.000240 1.543890e-05 0.575996 True native_MD 23 69 - CG1_TTR_3 CG_TTR_10 1 0.000000e+00 6.993149e-06 ; 0.371869 -6.993149e-06 3.290000e-04 4.860000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 70 - CG1_TTR_3 CD1_TTR_10 1 5.243762e-03 4.177527e-05 ; 0.446902 1.645534e-01 5.859000e-02 7.590000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 71 - CG1_TTR_3 CD2_TTR_10 1 5.243762e-03 4.177527e-05 ; 0.446902 1.645534e-01 5.859000e-02 7.590000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 72 - CG1_TTR_3 CE1_TTR_10 1 2.595317e-03 7.790668e-06 ; 0.379808 2.161455e-01 3.371580e-01 1.118000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 73 - CG1_TTR_3 CE2_TTR_10 1 2.595317e-03 7.790668e-06 ; 0.379808 2.161455e-01 3.371580e-01 1.118000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 74 - CG1_TTR_3 CZ_TTR_10 1 2.742526e-03 8.046975e-06 ; 0.378367 2.336731e-01 5.969910e-01 1.246000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 75 - CG1_TTR_3 OH_TTR_10 1 7.465199e-04 5.697086e-07 ; 0.302298 2.445513e-01 8.710590e-01 1.364000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 23 76 - CG1_TTR_3 CA_TTR_11 1 3.790758e-03 4.807696e-05 ; 0.482913 7.472315e-02 1.586020e-03 1.062500e-06 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 23 80 - CG2_TTR_3 CG2_TTR_3 1 2.608416e-03 6.286340e-06 ; 0.366159 2.705802e-01 8.898170e-01 1.110000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 24 - CG2_TTR_3 CD_TTR_3 1 2.473633e-03 5.609664e-06 ; 0.362466 2.726928e-01 9.408810e-01 4.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 25 - CG2_TTR_3 C_TTR_3 1 6.212227e-03 3.664094e-05 ; 0.425063 2.633104e-01 7.343600e-01 1.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 26 - CG2_TTR_3 O_TTR_3 1 1.884035e-03 3.405801e-06 ; 0.349024 2.605544e-01 6.828030e-01 4.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 24 27 - CG2_TTR_3 N_TTR_4 1 3.619381e-03 1.408111e-05 ; 0.396583 2.325798e-01 3.261370e-01 1.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 24 28 - CG2_TTR_3 CA_TTR_4 1 1.565160e-02 2.515028e-04 ; 0.502339 2.435090e-01 4.352800e-01 2.080000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 29 - CG2_TTR_3 CB_TTR_4 1 0.000000e+00 8.813069e-06 ; 0.379106 -8.813069e-06 5.830000e-04 3.140000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 30 - CG2_TTR_3 C_TTR_4 1 4.967514e-03 3.365446e-05 ; 0.434995 1.833055e-01 8.875200e-02 3.700000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 31 - CG2_TTR_3 O_TTR_4 1 1.871442e-03 3.874119e-06 ; 0.356998 2.260059e-01 2.741520e-01 3.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 24 32 - CG2_TTR_3 CA_TTR_5 1 1.047614e-02 1.681475e-04 ; 0.502244 1.631743e-01 5.215000e-02 2.490000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 34 - CG2_TTR_3 CB_TTR_5 1 5.003412e-03 3.753026e-05 ; 0.442438 1.667597e-01 5.733000e-02 3.800000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 35 - CG2_TTR_3 CB_TTR_6 1 0.000000e+00 1.448537e-05 ; 0.395134 -1.448537e-05 1.080000e-04 2.630000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 24 40 - CG2_TTR_3 CG_TTR_6 1 1.199166e-02 1.546410e-04 ; 0.484255 2.324738e-01 3.936300e-01 8.480000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 41 - CG2_TTR_3 CD1_TTR_6 1 3.309744e-03 1.109081e-05 ; 0.386837 2.469252e-01 4.763830e-01 6.840000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 42 - CG2_TTR_3 CD2_TTR_6 1 3.309744e-03 1.109081e-05 ; 0.386837 2.469252e-01 4.763830e-01 6.840000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 43 - CG2_TTR_3 CD1_TTR_7 1 0.000000e+00 1.084525e-05 ; 0.385718 -1.084525e-05 1.140000e-04 7.630000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 50 - CG2_TTR_3 CD2_TTR_7 1 0.000000e+00 1.084525e-05 ; 0.385718 -1.084525e-05 1.140000e-04 7.630000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 51 - CG2_TTR_3 N_TTR_8 1 8.816201e-04 9.683287e-07 ; 0.321211 2.006689e-01 3.815845e-02 9.541000e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 54 - CG2_TTR_3 CB_TTR_8 1 8.245903e-03 7.726246e-05 ; 0.459150 2.200128e-01 2.618600e-01 7.840000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 24 56 - CG2_TTR_3 OG_TTR_8 1 2.571611e-03 7.653147e-06 ; 0.379262 2.160283e-01 2.106390e-01 4.930000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 24 57 - CG2_TTR_3 C_TTR_8 1 3.763470e-03 2.141445e-05 ; 0.422526 1.653522e-01 1.564093e-02 9.295000e-06 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 58 - CG2_TTR_3 O_TTR_8 1 4.856768e-04 5.043111e-07 ; 0.318218 1.169328e-01 4.605037e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 24 59 - CG2_TTR_3 N_TTR_9 1 2.365241e-03 1.220558e-05 ; 0.415700 1.145862e-01 4.340082e-03 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 60 - CG2_TTR_3 CB_TTR_9 1 0.000000e+00 1.847293e-05 ; 0.403222 -1.847293e-05 2.000000e-06 7.920000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 24 62 - CG2_TTR_3 C_TTR_9 1 9.507380e-04 2.288892e-06 ; 0.366095 9.872712e-02 2.907815e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 65 - CG2_TTR_3 N_TTR_10 1 3.436409e-04 3.205149e-07 ; 0.312577 9.210885e-02 2.460268e-03 2.689250e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 67 - CG2_TTR_3 CA_TTR_10 1 1.741797e-03 5.872912e-06 ; 0.387236 1.291461e-01 6.268742e-03 2.001675e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 24 68 - CG2_TTR_3 CB_TTR_10 1 2.048137e-03 8.261972e-06 ; 0.398983 1.269329e-01 5.927990e-03 2.055525e-04 0.001408 0.000240 1.151981e-05 0.562111 True native_MD 24 69 - CG2_TTR_3 CG_TTR_10 1 1.268714e-03 3.236082e-06 ; 0.369637 1.243507e-01 5.553762e-03 1.002700e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 70 - CG2_TTR_3 CD1_TTR_10 1 6.397407e-04 8.018122e-07 ; 0.328356 1.276072e-01 6.029800e-03 8.196000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 71 - CG2_TTR_3 CD2_TTR_10 1 6.397407e-04 8.018122e-07 ; 0.328356 1.276072e-01 6.029800e-03 8.196000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 72 - CG2_TTR_3 CE1_TTR_10 1 2.695541e-03 1.084211e-05 ; 0.398790 1.675399e-01 9.179900e-02 1.099000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 73 - CG2_TTR_3 CE2_TTR_10 1 2.695541e-03 1.084211e-05 ; 0.398790 1.675399e-01 9.179900e-02 1.099000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 74 - CG2_TTR_3 CZ_TTR_10 1 3.837217e-03 1.774857e-05 ; 0.408186 2.074003e-01 2.877270e-01 1.202000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 75 - CG2_TTR_3 OH_TTR_10 1 7.769167e-04 6.605712e-07 ; 0.307792 2.284385e-01 5.107230e-01 1.224000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 24 76 - CG2_TTR_3 C_TTR_10 1 1.176500e-03 3.203178e-06 ; 0.373679 1.080296e-01 3.677817e-03 1.002650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 77 - CG2_TTR_3 N_TTR_11 1 5.103543e-04 6.009849e-07 ; 0.324962 1.083478e-01 3.707482e-03 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 79 - CG2_TTR_3 CA_TTR_11 1 1.578961e-03 4.895261e-06 ; 0.381857 1.273229e-01 5.986667e-03 1.944875e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 24 80 - CG2_TTR_3 CB_TTR_11 1 8.417469e-04 1.398012e-06 ; 0.344129 1.267045e-01 5.893900e-03 2.001975e-04 0.001408 0.000240 1.151981e-05 0.562111 True native_MD 24 81 - CG2_TTR_3 OG_TTR_11 1 3.207114e-04 2.327233e-07 ; 0.299770 1.104915e-01 3.913722e-03 8.403250e-05 0.001408 0.000240 2.076926e-06 0.487326 True native_MD 24 82 - CG2_TTR_3 C_TTR_11 1 6.618299e-04 9.816825e-07 ; 0.337705 1.115480e-01 4.019545e-03 1.001425e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 83 - CG2_TTR_3 O1_TTR_11 1 2.189660e-04 1.262716e-07 ; 0.288506 9.492660e-02 2.641712e-03 1.002425e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 24 84 - CG2_TTR_3 O2_TTR_11 1 2.189660e-04 1.262716e-07 ; 0.288506 9.492660e-02 2.641712e-03 1.002425e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 24 85 - CD_TTR_3 CD_TTR_3 1 2.566162e-03 6.112449e-06 ; 0.365445 2.693350e-01 8.610280e-01 4.200000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 25 - CD_TTR_3 C_TTR_3 1 3.362533e-03 1.528224e-05 ; 0.406993 1.849635e-01 9.272500e-02 6.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 26 - CD_TTR_3 O_TTR_3 1 1.095120e-03 1.635876e-06 ; 0.338102 1.832791e-01 8.869000e-02 9.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 25 27 - CD_TTR_3 N_TTR_4 1 1.256979e-03 5.625123e-06 ; 0.405945 7.022051e-02 4.477000e-03 7.500000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 25 28 - CD_TTR_3 CA_TTR_4 1 7.159072e-03 9.113743e-05 ; 0.483215 1.405907e-01 2.872100e-02 5.780000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 29 - CD_TTR_3 CB_TTR_4 1 0.000000e+00 1.445018e-05 ; 0.395054 -1.445018e-05 5.000000e-06 7.040000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 30 - CD_TTR_3 CA_TTR_5 1 6.305146e-03 9.546677e-05 ; 0.497385 1.041065e-01 1.095700e-02 6.820000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 34 - CD_TTR_3 CB_TTR_5 1 4.453250e-03 3.114457e-05 ; 0.437305 1.591886e-01 5.339500e-02 7.970000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 35 - CD_TTR_3 CA_TTR_6 1 0.000000e+00 3.536010e-05 ; 0.425640 -3.536010e-05 2.000000e-05 5.060000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 39 - CD_TTR_3 CB_TTR_6 1 6.144679e-03 8.014345e-05 ; 0.485171 1.177797e-01 1.572300e-02 6.140000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 40 - CD_TTR_3 CG_TTR_6 1 6.152252e-03 4.241046e-05 ; 0.436254 2.231183e-01 5.275210e-01 1.455000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 41 - CD_TTR_3 CD1_TTR_6 1 1.788968e-03 3.401286e-06 ; 0.351971 2.352349e-01 6.186380e-01 1.239000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 42 - CD_TTR_3 CD2_TTR_6 1 1.788968e-03 3.401286e-06 ; 0.351971 2.352349e-01 6.186380e-01 1.239000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 43 - CD_TTR_3 CA_TTR_7 1 0.000000e+00 2.461938e-05 ; 0.412990 -2.461938e-05 5.350000e-04 6.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 47 - CD_TTR_3 CG_TTR_7 1 6.662492e-03 1.051924e-04 ; 0.500869 1.054944e-01 2.172200e-02 1.339000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 49 - CD_TTR_3 CD1_TTR_7 1 3.052763e-03 1.339649e-05 ; 0.404622 1.739143e-01 1.022070e-01 1.034000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 50 - CD_TTR_3 CD2_TTR_7 1 3.052763e-03 1.339649e-05 ; 0.404622 1.739143e-01 1.022070e-01 1.034000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 51 - CD_TTR_3 C_TTR_7 1 0.000000e+00 5.879655e-06 ; 0.366533 -5.879655e-06 1.190000e-04 3.520000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 52 - CD_TTR_3 O_TTR_7 1 0.000000e+00 1.879971e-06 ; 0.333308 -1.879971e-06 1.140000e-04 3.900000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 25 53 - CD_TTR_3 N_TTR_8 1 1.147058e-03 2.179990e-06 ; 0.351948 1.508885e-01 1.085513e-02 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 25 54 - CD_TTR_3 CA_TTR_8 1 1.099632e-02 1.236608e-04 ; 0.473330 2.444574e-01 7.249330e-01 1.138000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 55 - CD_TTR_3 CB_TTR_8 1 1.747459e-03 3.063945e-06 ; 0.347253 2.491570e-01 9.419070e-01 1.306000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 56 - CD_TTR_3 OG_TTR_8 1 8.509510e-04 6.825759e-07 ; 0.304818 2.652150e-01 9.071210e-01 8.230000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 25 57 - CD_TTR_3 C_TTR_8 1 4.051649e-03 3.384670e-05 ; 0.450451 1.212515e-01 1.723300e-02 3.660000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 58 - CD_TTR_3 O_TTR_8 1 2.387600e-03 8.425077e-06 ; 0.390183 1.691567e-01 6.107700e-02 2.570000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 25 59 - CD_TTR_3 N_TTR_9 1 1.125368e-03 2.495784e-06 ; 0.361120 1.268592e-01 5.916970e-03 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 25 60 - CD_TTR_3 CA_TTR_9 1 0.000000e+00 4.263247e-05 ; 0.432326 -4.263247e-05 4.000000e-06 1.297000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 61 - CD_TTR_3 CB_TTR_9 1 0.000000e+00 1.736158e-05 ; 0.401143 -1.736158e-05 8.000000e-06 1.428000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 62 - CD_TTR_3 CG_TTR_9 1 0.000000e+00 1.240627e-05 ; 0.390065 -1.240627e-05 3.380000e-04 1.728000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 63 - CD_TTR_3 CD_TTR_9 1 0.000000e+00 2.016893e-05 ; 0.406185 -2.016893e-05 1.000000e-06 1.336000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 64 - CD_TTR_3 C_TTR_9 1 7.630747e-04 1.570976e-06 ; 0.356670 9.266262e-02 2.494915e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 25 65 - CD_TTR_3 O_TTR_9 1 2.474507e-04 2.050476e-07 ; 0.306475 7.465563e-02 1.583318e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 25 66 - CD_TTR_3 CA_TTR_10 1 1.482828e-03 5.920051e-06 ; 0.398296 9.285297e-02 2.506937e-03 1.001775e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 25 68 - CD_TTR_3 CB_TTR_10 1 0.000000e+00 1.612440e-05 ; 0.398679 -1.612440e-05 6.400000e-05 1.167000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 69 - CD_TTR_3 CG_TTR_10 1 2.808777e-03 2.220848e-05 ; 0.446341 8.880875e-02 9.031000e-03 8.650000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 70 - CD_TTR_3 CD1_TTR_10 1 3.990442e-03 2.159933e-05 ; 0.419022 1.843069e-01 1.472380e-01 1.132000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 71 - CD_TTR_3 CD2_TTR_10 1 3.990442e-03 2.159933e-05 ; 0.419022 1.843069e-01 1.472380e-01 1.132000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 72 - CD_TTR_3 CE1_TTR_10 1 1.552967e-03 2.710669e-06 ; 0.346992 2.224271e-01 5.617650e-01 1.578000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 73 - CD_TTR_3 CE2_TTR_10 1 1.552967e-03 2.710669e-06 ; 0.346992 2.224271e-01 5.617650e-01 1.578000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 74 - CD_TTR_3 CZ_TTR_10 1 2.126807e-03 4.905730e-06 ; 0.363493 2.305113e-01 7.514600e-01 1.705000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 75 - CD_TTR_3 OH_TTR_10 1 6.550026e-04 4.516110e-07 ; 0.297226 2.374988e-01 8.947610e-01 1.688000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 25 76 - CD_TTR_3 CA_TTR_11 1 1.567990e-03 7.206599e-06 ; 0.407754 8.528959e-02 2.071065e-03 1.000625e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 25 80 - CD_TTR_3 CB_TTR_11 1 8.147772e-04 2.034268e-06 ; 0.368322 8.158486e-02 1.886092e-03 2.004625e-04 0.001408 0.000240 1.151981e-05 0.562111 True native_MD 25 81 - C_TTR_3 C_TTR_3 1 6.280991e-03 3.645281e-05 ; 0.423920 2.705611e-01 8.893680e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 26 26 - C_TTR_3 O_TTR_3 1 1.196189e-03 1.300815e-06 ; 0.320678 2.749945e-01 9.998540e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 26 27 - C_TTR_3 N_TTR_4 1 2.315043e-03 4.872415e-06 ; 0.357984 2.749880e-01 9.996840e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 26 28 - C_TTR_3 CA_TTR_4 1 7.663461e-03 5.339166e-05 ; 0.437027 2.749898e-01 9.997300e-01 8.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 26 29 - C_TTR_3 CB_TTR_4 1 6.345896e-03 3.749624e-05 ; 0.425189 2.684962e-01 8.421620e-01 3.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 26 30 - C_TTR_3 C_TTR_4 1 6.126866e-03 3.659935e-05 ; 0.425964 2.564149e-01 6.120850e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 26 31 - C_TTR_3 O_TTR_4 1 2.289758e-03 4.819199e-06 ; 0.357984 2.719846e-01 9.234450e-01 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 26 32 - C_TTR_3 N_TTR_5 1 0.000000e+00 1.689876e-06 ; 0.330360 -1.689876e-06 2.920000e-04 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 26 33 - C_TTR_3 C_TTR_6 1 2.362855e-03 1.261745e-05 ; 0.418076 1.106223e-01 3.926670e-03 9.461750e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 44 - C_TTR_3 O_TTR_6 1 9.748951e-04 2.295910e-06 ; 0.364754 1.034906e-01 3.279510e-03 2.234400e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 26 45 - C_TTR_3 N_TTR_7 1 8.959783e-04 2.189862e-06 ; 0.367017 9.164700e-02 2.431740e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 46 - C_TTR_3 CA_TTR_7 1 4.492733e-03 4.244221e-05 ; 0.459778 1.188949e-01 4.838967e-03 3.018250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 47 - C_TTR_3 CD1_TTR_7 1 0.000000e+00 6.821114e-06 ; 0.371097 -6.821114e-06 2.800000e-05 1.220000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 26 50 - C_TTR_3 CD2_TTR_7 1 0.000000e+00 6.821114e-06 ; 0.371097 -6.821114e-06 2.800000e-05 1.220000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 26 51 - C_TTR_3 C_TTR_7 1 0.000000e+00 2.684568e-06 ; 0.343352 -2.684568e-06 1.824000e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 52 - C_TTR_3 O_TTR_7 1 0.000000e+00 8.539067e-07 ; 0.312093 -8.539067e-07 1.831425e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 26 53 - C_TTR_3 N_TTR_8 1 1.855235e-03 8.866993e-06 ; 0.410421 9.704238e-02 2.786697e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 54 - C_TTR_3 CA_TTR_8 1 6.528009e-03 5.796683e-05 ; 0.455058 1.837900e-01 2.491581e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 55 - C_TTR_3 CB_TTR_8 1 2.581237e-03 8.747846e-06 ; 0.387566 1.904121e-01 2.945110e-02 1.035175e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 56 - C_TTR_3 OG_TTR_8 1 6.307014e-04 6.715082e-07 ; 0.319549 1.480936e-01 1.011539e-02 1.062800e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 26 57 - C_TTR_3 C_TTR_8 1 0.000000e+00 2.750088e-06 ; 0.344043 -2.750088e-06 1.478325e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 58 - C_TTR_3 CA_TTR_9 1 1.036262e-02 1.467871e-04 ; 0.491892 1.828907e-01 8.778500e-02 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 26 61 - C_TTR_3 CB_TTR_9 1 5.523408e-03 2.856167e-05 ; 0.415843 2.670365e-01 8.103110e-01 8.100000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 62 - C_TTR_3 CG_TTR_9 1 2.777107e-03 7.174234e-06 ; 0.370422 2.687508e-01 8.478430e-01 1.030000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 63 - C_TTR_3 CD_TTR_9 1 7.963379e-03 6.908045e-05 ; 0.453290 2.294984e-01 3.006450e-01 4.100000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 64 - C_TTR_3 CA_TTR_10 1 1.076424e-03 2.599321e-06 ; 0.366280 1.114414e-01 4.008740e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 68 - C_TTR_3 CB_TTR_10 1 1.096780e-03 3.121728e-06 ; 0.376455 9.633494e-02 2.737355e-03 7.417500e-06 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 69 - C_TTR_3 CG_TTR_10 1 1.321428e-03 4.817671e-06 ; 0.392313 9.061291e-02 2.369060e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 70 - C_TTR_3 CD1_TTR_10 1 8.702181e-04 1.749471e-06 ; 0.355260 1.082155e-01 3.695117e-03 2.785000e-06 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 71 - C_TTR_3 CD2_TTR_10 1 8.702181e-04 1.749471e-06 ; 0.355260 1.082155e-01 3.695117e-03 2.785000e-06 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 72 - C_TTR_3 CE1_TTR_10 1 8.658706e-04 1.752314e-06 ; 0.355653 1.069631e-01 3.580085e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 73 - C_TTR_3 CE2_TTR_10 1 8.658706e-04 1.752314e-06 ; 0.355653 1.069631e-01 3.580085e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 74 - C_TTR_3 CZ_TTR_10 1 1.137998e-03 4.115285e-06 ; 0.391781 7.867253e-02 1.752357e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 75 - C_TTR_3 OH_TTR_10 1 0.000000e+00 1.999332e-06 ; 0.335022 -1.999332e-06 3.000000e-06 3.430000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 26 76 - C_TTR_3 C_TTR_10 1 1.394009e-03 5.778046e-06 ; 0.400792 8.407953e-02 2.008735e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 77 - C_TTR_3 O_TTR_10 1 0.000000e+00 1.022110e-06 ; 0.316805 -1.022110e-06 3.362250e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 26 78 - C_TTR_3 N_TTR_11 1 6.066531e-04 9.947919e-07 ; 0.343399 9.248868e-02 2.483980e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 79 - C_TTR_3 CA_TTR_11 1 2.537087e-03 1.652934e-05 ; 0.432169 9.735434e-02 2.808737e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 80 - C_TTR_3 CB_TTR_11 1 1.351475e-03 4.590726e-06 ; 0.387715 9.946598e-02 2.962580e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 81 - C_TTR_3 OG_TTR_11 1 5.491163e-04 9.388981e-07 ; 0.345801 8.028792e-02 1.825320e-03 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 26 82 - O_TTR_3 O_TTR_3 1 6.486920e-03 3.870448e-05 ; 0.425880 2.718040e-01 9.190490e-01 4.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 27 27 - O_TTR_3 N_TTR_4 1 2.550511e-04 5.913733e-08 ; 0.247860 2.750000e-01 1.000000e+00 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 27 28 - O_TTR_3 CA_TTR_4 1 1.435395e-03 1.873053e-06 ; 0.330570 2.750000e-01 1.000000e+00 2.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 29 - O_TTR_3 CB_TTR_4 1 1.333860e-03 1.618902e-06 ; 0.326602 2.747512e-01 9.934500e-01 5.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 27 30 - O_TTR_3 C_TTR_4 1 2.027505e-03 3.746219e-06 ; 0.350299 2.743285e-01 9.824190e-01 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 27 31 - O_TTR_3 O_TTR_4 1 7.116628e-04 4.604229e-07 ; 0.294090 2.749994e-01 9.999830e-01 1.900000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 27 32 - O_TTR_3 N_TTR_5 1 4.595733e-04 7.158411e-07 ; 0.340469 7.376205e-02 4.916000e-03 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 27 33 - O_TTR_3 CA_TTR_5 1 2.302174e-03 1.402085e-05 ; 0.427339 9.450222e-02 8.502000e-03 2.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 34 - O_TTR_3 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 37 - O_TTR_3 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 45 - O_TTR_3 N_TTR_7 1 1.658214e-04 5.313896e-08 ; 0.261595 1.293624e-01 6.303067e-03 3.460750e-05 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 27 46 - O_TTR_3 CD1_TTR_7 1 0.000000e+00 2.072441e-06 ; 0.336026 -2.072441e-06 4.500000e-05 1.350000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 27 50 - O_TTR_3 CD2_TTR_7 1 0.000000e+00 2.072441e-06 ; 0.336026 -2.072441e-06 4.500000e-05 1.350000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 27 51 - O_TTR_3 C_TTR_7 1 0.000000e+00 8.322901e-07 ; 0.311427 -8.322901e-07 2.277175e-04 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 52 - O_TTR_3 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 53 - O_TTR_3 CA_TTR_8 1 3.147161e-03 1.526263e-05 ; 0.411420 1.622365e-01 1.445744e-02 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 55 - O_TTR_3 O_TTR_8 1 7.349148e-04 1.464238e-06 ; 0.354728 9.221516e-02 2.466882e-03 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 59 - O_TTR_3 CA_TTR_9 1 3.201460e-03 2.701016e-05 ; 0.451194 9.486563e-02 8.584000e-03 4.600000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 61 - O_TTR_3 CB_TTR_9 1 2.359559e-03 5.334497e-06 ; 0.362280 2.609205e-01 6.894380e-01 1.280000e-04 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 62 - O_TTR_3 CG_TTR_9 1 9.149634e-04 7.866591e-07 ; 0.308364 2.660485e-01 7.894380e-01 1.490000e-04 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 63 - O_TTR_3 CD_TTR_9 1 4.194438e-03 1.931159e-05 ; 0.407872 2.277558e-01 2.871210e-01 7.700000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 64 - O_TTR_3 O_TTR_9 1 6.042097e-04 8.266025e-07 ; 0.333185 1.104126e-01 3.905932e-03 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 66 - O_TTR_3 CA_TTR_10 1 4.314382e-04 4.225764e-07 ; 0.315136 1.101215e-01 3.877320e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 68 - O_TTR_3 CB_TTR_10 1 7.091671e-04 1.416861e-06 ; 0.354892 8.873808e-02 2.259510e-03 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 27 69 - O_TTR_3 CD1_TTR_10 1 2.529879e-04 2.103757e-07 ; 0.306654 7.605784e-02 1.640388e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 71 - O_TTR_3 CD2_TTR_10 1 2.529879e-04 2.103757e-07 ; 0.306654 7.605784e-02 1.640388e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 72 - O_TTR_3 OH_TTR_10 1 0.000000e+00 4.247864e-07 ; 0.294452 -4.247864e-07 5.881750e-05 8.131250e-05 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 27 76 - O_TTR_3 C_TTR_10 1 3.983542e-04 4.309272e-07 ; 0.320397 9.206084e-02 2.457287e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 77 - O_TTR_3 O_TTR_10 1 1.084658e-03 3.800332e-06 ; 0.389722 7.739347e-02 1.696660e-03 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 78 - O_TTR_3 N_TTR_11 1 8.310024e-05 1.821571e-08 ; 0.245550 9.477601e-02 2.631685e-03 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 27 79 - O_TTR_3 CA_TTR_11 1 5.534135e-04 7.777091e-07 ; 0.334679 9.845148e-02 2.887645e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 80 - O_TTR_3 CB_TTR_11 1 2.569192e-04 1.710123e-07 ; 0.295487 9.649522e-02 2.748457e-03 7.242500e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 27 81 - O_TTR_3 OG_TTR_11 1 8.448232e-05 1.879980e-08 ; 0.246168 9.491143e-02 2.640700e-03 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 27 82 - O_TTR_3 O1_TTR_11 1 1.589404e-04 7.432840e-08 ; 0.278604 8.496764e-02 2.054295e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 27 84 - O_TTR_3 O2_TTR_11 1 1.589404e-04 7.432840e-08 ; 0.278604 8.496764e-02 2.054295e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 27 85 - N_TTR_4 N_TTR_4 1 2.329099e-03 9.162033e-06 ; 0.397314 1.480213e-01 3.494900e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 28 28 - N_TTR_4 CA_TTR_4 1 6.007509e-03 3.281079e-05 ; 0.419650 2.749870e-01 9.996570e-01 1.100000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 29 - N_TTR_4 CB_TTR_4 1 5.763488e-03 3.492067e-05 ; 0.426972 2.378090e-01 3.744420e-01 3.600000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 28 30 - N_TTR_4 C_TTR_4 1 2.371388e-03 1.226440e-05 ; 0.415854 1.146303e-01 1.446800e-02 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 28 31 - N_TTR_4 O_TTR_4 1 2.354594e-03 5.210857e-06 ; 0.360993 2.659886e-01 7.881900e-01 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 28 32 - N_TTR_4 N_TTR_5 1 0.000000e+00 1.355754e-06 ; 0.324351 -1.355754e-06 1.300000e-05 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 28 33 - N_TTR_4 CA_TTR_5 1 0.000000e+00 8.557927e-06 ; 0.378179 -8.557927e-06 2.730000e-04 6.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 34 - N_TTR_4 CB_TTR_5 1 0.000000e+00 3.576802e-06 ; 0.351661 -3.576802e-06 7.700000e-05 4.300000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 28 35 - N_TTR_4 C_TTR_6 1 0.000000e+00 1.810427e-06 ; 0.332263 -1.810427e-06 4.522750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 44 - N_TTR_4 O_TTR_6 1 0.000000e+00 5.342154e-07 ; 0.300130 -5.342154e-07 9.364750e-05 8.934500e-05 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 28 45 - N_TTR_4 N_TTR_7 1 0.000000e+00 9.747212e-07 ; 0.315554 -9.747212e-07 9.325750e-05 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 28 46 - N_TTR_4 CA_TTR_7 1 6.339488e-03 6.163014e-05 ; 0.461980 1.630254e-01 1.474835e-02 1.037000e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 47 - N_TTR_4 CB_TTR_7 1 3.378571e-03 1.437377e-05 ; 0.402537 1.985342e-01 3.615584e-02 1.446300e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 48 - N_TTR_4 CG_TTR_7 1 0.000000e+00 1.010383e-05 ; 0.383449 -1.010383e-05 6.200000e-05 5.300000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 49 - N_TTR_4 CD1_TTR_7 1 0.000000e+00 2.852626e-06 ; 0.345094 -2.852626e-06 5.240000e-04 8.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 28 50 - N_TTR_4 CD2_TTR_7 1 0.000000e+00 2.852626e-06 ; 0.345094 -2.852626e-06 5.240000e-04 8.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 28 51 - N_TTR_4 C_TTR_7 1 0.000000e+00 1.630548e-06 ; 0.329378 -1.630548e-06 1.222000e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 52 - N_TTR_4 N_TTR_8 1 0.000000e+00 8.953754e-07 ; 0.313329 -8.953754e-07 1.985025e-04 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 28 54 - N_TTR_4 CA_TTR_8 1 5.544300e-03 5.756806e-05 ; 0.467078 1.334910e-01 6.995707e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 55 - N_TTR_4 CB_TTR_8 1 3.372641e-03 1.872225e-05 ; 0.420789 1.518875e-01 1.113247e-02 9.800000e-07 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 56 - N_TTR_4 OG_TTR_8 1 8.326649e-04 1.633140e-06 ; 0.353801 1.061347e-01 3.505962e-03 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 28 57 - N_TTR_4 O_TTR_8 1 0.000000e+00 6.486814e-07 ; 0.305025 -6.486814e-07 1.283250e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 28 59 - N_TTR_4 CA_TTR_9 1 8.071248e-03 8.606773e-05 ; 0.469155 1.892261e-01 1.037750e-01 2.900000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 61 - N_TTR_4 CB_TTR_9 1 3.310006e-03 1.032511e-05 ; 0.382247 2.652789e-01 7.735530e-01 6.900000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 62 - N_TTR_4 CG_TTR_9 1 2.973669e-03 8.196203e-06 ; 0.374444 2.697196e-01 8.698180e-01 6.900000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 63 - N_TTR_4 CD_TTR_9 1 5.764440e-03 3.814962e-05 ; 0.433300 2.177529e-01 2.204560e-01 2.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 64 - N_TTR_4 CA_TTR_10 1 6.979630e-04 1.144647e-06 ; 0.343405 1.063980e-01 3.529352e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 68 - N_TTR_4 CB_TTR_10 1 1.172394e-03 3.544700e-06 ; 0.380263 9.694112e-02 2.779580e-03 4.682500e-06 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 69 - N_TTR_4 CG_TTR_10 1 1.003006e-03 2.779060e-06 ; 0.374771 9.050009e-02 2.362320e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 70 - N_TTR_4 CD1_TTR_10 1 4.824046e-04 5.459477e-07 ; 0.322817 1.065643e-01 3.544212e-03 1.000500e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 71 - N_TTR_4 CD2_TTR_10 1 4.824046e-04 5.459477e-07 ; 0.322817 1.065643e-01 3.544212e-03 1.000500e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 72 - N_TTR_4 CE1_TTR_10 1 5.921695e-04 7.759038e-07 ; 0.330796 1.129859e-01 4.168183e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 73 - N_TTR_4 CE2_TTR_10 1 5.921695e-04 7.759038e-07 ; 0.330796 1.129859e-01 4.168183e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 74 - N_TTR_4 CZ_TTR_10 1 6.456640e-04 1.176234e-06 ; 0.349474 8.860523e-02 2.251942e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 75 - N_TTR_4 CB_TTR_11 1 5.966978e-04 1.063241e-06 ; 0.348187 8.371766e-02 1.990462e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 81 - N_TTR_4 O1_TTR_11 1 0.000000e+00 3.918890e-07 ; 0.292481 -3.918890e-07 2.234975e-04 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 28 84 - N_TTR_4 O2_TTR_11 1 0.000000e+00 3.918890e-07 ; 0.292481 -3.918890e-07 2.234975e-04 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 28 85 - CA_TTR_4 CA_TTR_4 1 6.367474e-03 3.685884e-05 ; 0.423736 2.750000e-01 1.000000e+00 1.010000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 29 - CA_TTR_4 CB_TTR_4 1 4.673710e-03 1.985847e-05 ; 0.402452 2.749906e-01 9.997510e-01 2.080000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 30 - CA_TTR_4 C_TTR_4 1 4.558492e-03 1.889077e-05 ; 0.400779 2.750000e-01 1.000000e+00 1.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 31 - CA_TTR_4 O_TTR_4 1 7.608991e-04 5.263346e-07 ; 0.297387 2.749997e-01 9.999920e-01 3.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 29 32 - CA_TTR_4 N_TTR_5 1 1.000150e-02 9.154475e-05 ; 0.457363 2.731726e-01 9.528800e-01 7.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 29 33 - CA_TTR_4 CA_TTR_5 1 2.509514e-02 5.725255e-04 ; 0.532559 2.749948e-01 9.998620e-01 1.820000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 34 - CA_TTR_4 CB_TTR_5 1 1.403697e-02 2.460871e-04 ; 0.509686 2.001696e-01 1.385560e-01 3.020000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 35 - CA_TTR_4 C_TTR_5 1 0.000000e+00 1.779563e-05 ; 0.401969 -1.779563e-05 5.000000e-05 2.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 36 - CA_TTR_4 CG_TTR_6 1 0.000000e+00 8.920358e-05 ; 0.459761 -8.920358e-05 5.100000e-05 5.760000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 41 - CA_TTR_4 CA_TTR_7 1 2.884299e-02 8.190334e-04 ; 0.552345 2.539329e-01 5.732460e-01 1.150000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 47 - CA_TTR_4 CB_TTR_7 1 1.335358e-02 1.641463e-04 ; 0.480403 2.715839e-01 9.137220e-01 1.710000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 29 48 - CA_TTR_4 CG_TTR_7 1 1.491123e-02 2.024807e-04 ; 0.488441 2.745257e-01 9.875500e-01 5.500000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 49 - CA_TTR_4 CD1_TTR_7 1 5.231539e-03 2.496545e-05 ; 0.410316 2.740687e-01 9.757030e-01 4.890000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 50 - CA_TTR_4 CD2_TTR_7 1 5.231539e-03 2.496545e-05 ; 0.410316 2.740687e-01 9.757030e-01 4.890000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 51 - CA_TTR_4 C_TTR_7 1 4.598790e-03 6.817386e-05 ; 0.495635 7.755492e-02 5.434000e-03 2.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 52 - CA_TTR_4 O_TTR_7 1 3.329300e-03 2.459867e-05 ; 0.441326 1.126508e-01 1.373100e-02 3.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 29 53 - CA_TTR_4 N_TTR_8 1 0.000000e+00 1.237859e-05 ; 0.389992 -1.237859e-05 7.000000e-06 7.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 29 54 - CA_TTR_4 C_TTR_8 1 0.000000e+00 1.897068e-05 ; 0.404117 -1.897068e-05 2.600000e-05 2.700000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 58 - CA_TTR_4 O_TTR_8 1 4.428682e-04 4.420927e-07 ; 0.316135 1.109113e-01 3.955430e-03 2.165125e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 29 59 - CA_TTR_4 N_TTR_9 1 4.489062e-03 5.153993e-05 ; 0.474968 9.774787e-02 9.263000e-03 2.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 29 60 - CA_TTR_4 CA_TTR_9 1 2.430016e-02 5.517507e-04 ; 0.532136 2.675564e-01 8.215130e-01 3.810000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 61 - CA_TTR_4 CB_TTR_9 1 9.473269e-03 8.173265e-05 ; 0.452879 2.745011e-01 9.869100e-01 5.080000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 62 - CA_TTR_4 CG_TTR_9 1 4.625174e-03 1.948448e-05 ; 0.401877 2.744779e-01 9.863040e-01 5.970000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 63 - CA_TTR_4 CD_TTR_9 1 8.836891e-03 7.149461e-05 ; 0.448053 2.730648e-01 9.501700e-01 2.650000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 64 - CA_TTR_4 C_TTR_9 1 7.699766e-04 1.452223e-06 ; 0.351501 1.020614e-01 3.163262e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 65 - CA_TTR_4 O_TTR_9 1 4.906012e-04 5.917479e-07 ; 0.326263 1.016858e-01 3.133400e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 29 66 - CA_TTR_4 N_TTR_10 1 7.074589e-04 1.193183e-06 ; 0.345012 1.048661e-01 3.395430e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 29 67 - CA_TTR_4 CA_TTR_10 1 1.229069e-03 2.841628e-06 ; 0.363635 1.329001e-01 6.892097e-03 1.378325e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 29 68 - CA_TTR_4 CG_TTR_10 1 1.701946e-03 5.396145e-06 ; 0.383286 1.341986e-01 7.121840e-03 2.004325e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 70 - CA_TTR_4 CD1_TTR_10 1 7.432717e-04 1.107064e-06 ; 0.337938 1.247563e-01 5.610947e-03 2.001650e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 71 - CA_TTR_4 CD2_TTR_10 1 7.432717e-04 1.107064e-06 ; 0.337938 1.247563e-01 5.610947e-03 2.001650e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 72 - CA_TTR_4 C_TTR_10 1 3.568839e-03 3.036887e-05 ; 0.451839 1.048493e-01 3.393985e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 77 - CA_TTR_4 N_TTR_11 1 2.701336e-03 1.964886e-05 ; 0.440176 9.284523e-02 2.506447e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 29 79 - CA_TTR_4 CA_TTR_11 1 9.559641e-03 1.445055e-04 ; 0.497249 1.581025e-01 1.302425e-02 4.949000e-05 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 29 80 - CA_TTR_4 OG_TTR_11 1 1.971029e-03 6.236318e-06 ; 0.383153 1.557392e-01 1.226969e-02 1.007350e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 29 82 - CA_TTR_4 C_TTR_11 1 1.244437e-03 4.002207e-06 ; 0.384197 9.673565e-02 2.765195e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 83 - CA_TTR_4 O1_TTR_11 1 2.362661e-04 1.698926e-07 ; 0.299315 8.214260e-02 1.912845e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 29 84 - CA_TTR_4 O2_TTR_11 1 2.362661e-04 1.698926e-07 ; 0.299315 8.214260e-02 1.912845e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 29 85 - CB_TTR_4 CB_TTR_4 1 4.073804e-03 1.513500e-05 ; 0.393547 2.741309e-01 9.773060e-01 1.770000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 30 - CB_TTR_4 C_TTR_4 1 7.444037e-03 5.381688e-05 ; 0.439729 2.574177e-01 6.285140e-01 5.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 31 - CB_TTR_4 O_TTR_4 1 1.965252e-03 3.546150e-06 ; 0.348918 2.722823e-01 9.307340e-01 6.300000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 32 - CB_TTR_4 N_TTR_5 1 5.405806e-03 3.424363e-05 ; 0.430150 2.133444e-01 1.962240e-01 3.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 33 - CB_TTR_4 CA_TTR_5 1 1.196916e-02 2.356366e-04 ; 0.519633 1.519935e-01 3.881500e-02 2.900000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 34 - CB_TTR_4 CB_TTR_5 1 0.000000e+00 1.189814e-05 ; 0.388708 -1.189814e-05 4.300000e-05 3.610000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 35 - CB_TTR_4 O_TTR_5 1 0.000000e+00 1.945683e-06 ; 0.334264 -1.945683e-06 8.300000e-05 8.800000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 37 - CB_TTR_4 CG_TTR_6 1 0.000000e+00 4.288518e-05 ; 0.432539 -4.288518e-05 2.000000e-06 6.190000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 41 - CB_TTR_4 CD1_TTR_6 1 0.000000e+00 9.075613e-06 ; 0.380034 -9.075613e-06 4.670000e-04 6.510000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 42 - CB_TTR_4 CD2_TTR_6 1 0.000000e+00 9.075613e-06 ; 0.380034 -9.075613e-06 4.670000e-04 6.510000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 43 - CB_TTR_4 CA_TTR_7 1 8.546750e-03 6.722950e-05 ; 0.445957 2.716327e-01 9.149010e-01 1.950000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 47 - CB_TTR_4 CB_TTR_7 1 3.506151e-03 1.120455e-05 ; 0.383790 2.742881e-01 9.813720e-01 2.330000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 30 48 - CB_TTR_4 CG_TTR_7 1 4.309078e-03 1.688447e-05 ; 0.397055 2.749295e-01 9.981400e-01 6.310000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 49 - CB_TTR_4 CD1_TTR_7 1 2.284252e-03 4.754518e-06 ; 0.357323 2.743604e-01 9.832490e-01 5.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 50 - CB_TTR_4 CD2_TTR_7 1 2.284252e-03 4.754518e-06 ; 0.357323 2.743604e-01 9.832490e-01 5.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 51 - CB_TTR_4 C_TTR_7 1 6.557937e-03 4.274454e-05 ; 0.432201 2.515324e-01 5.380270e-01 5.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 52 - CB_TTR_4 O_TTR_7 1 2.068127e-03 4.564838e-06 ; 0.360834 2.342444e-01 3.407960e-01 7.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 53 - CB_TTR_4 N_TTR_8 1 4.796518e-03 2.563791e-05 ; 0.418144 2.243415e-01 2.623610e-01 3.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 54 - CB_TTR_4 CA_TTR_8 1 1.594177e-02 2.519369e-04 ; 0.500948 2.521861e-01 5.473980e-01 3.230000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 55 - CB_TTR_4 C_TTR_8 1 6.764105e-03 5.133460e-05 ; 0.443302 2.228181e-01 2.520140e-01 5.500000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 58 - CB_TTR_4 O_TTR_8 1 0.000000e+00 1.589769e-06 ; 0.328683 -1.589769e-06 4.630000e-04 6.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 59 - CB_TTR_4 N_TTR_9 1 4.493054e-03 1.952704e-05 ; 0.403970 2.584562e-01 6.459920e-01 6.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 60 - CB_TTR_4 CA_TTR_9 1 7.844722e-03 5.607823e-05 ; 0.438904 2.743473e-01 9.829090e-01 5.210000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 61 - CB_TTR_4 CB_TTR_9 1 2.665075e-03 6.458696e-06 ; 0.366499 2.749249e-01 9.980190e-01 6.380000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 62 - CB_TTR_4 CG_TTR_9 1 1.733533e-03 2.763626e-06 ; 0.341789 2.718471e-01 9.967440e-01 7.590000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 63 - CB_TTR_4 CD_TTR_9 1 2.205031e-03 4.421695e-06 ; 0.355110 2.749036e-01 9.974580e-01 4.180000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 64 - CB_TTR_4 C_TTR_9 1 7.810685e-04 1.456643e-06 ; 0.350841 1.047045e-01 3.381597e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 30 65 - CB_TTR_4 O_TTR_9 1 7.301892e-04 1.466878e-06 ; 0.355216 9.086924e-02 2.384445e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 30 66 - CB_TTR_4 N_TTR_10 1 4.775900e-04 5.717639e-07 ; 0.325857 9.973181e-02 2.982535e-03 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 30 67 - CB_TTR_4 CA_TTR_10 1 1.084945e-03 2.272296e-06 ; 0.357692 1.295061e-01 6.325987e-03 1.997925e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 30 68 - CB_TTR_4 CA_TTR_11 1 2.373773e-03 8.959028e-06 ; 0.394582 1.572380e-01 1.274299e-02 1.882500e-05 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 30 80 - CB_TTR_4 CB_TTR_11 1 1.083734e-03 1.816023e-06 ; 0.344641 1.616829e-01 1.425673e-02 2.005275e-04 0.001408 0.000240 1.151981e-05 0.562111 True native_MD 30 81 - CB_TTR_4 OG_TTR_11 1 5.340089e-04 4.502599e-07 ; 0.307364 1.583338e-01 1.310056e-02 1.002075e-04 0.001408 0.000240 2.076926e-06 0.487326 True native_MD 30 82 - CB_TTR_4 C_TTR_11 1 1.132184e-03 2.783738e-06 ; 0.367383 1.151186e-01 4.398830e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 30 83 - CB_TTR_4 O1_TTR_11 1 2.526060e-04 1.761399e-07 ; 0.297785 9.056692e-02 2.366310e-03 0.000000e+00 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 30 84 - CB_TTR_4 O2_TTR_11 1 2.526060e-04 1.761399e-07 ; 0.297785 9.056692e-02 2.366310e-03 0.000000e+00 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 30 85 - C_TTR_4 C_TTR_4 1 6.121993e-03 3.438492e-05 ; 0.421612 2.724944e-01 9.359630e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 31 31 - C_TTR_4 O_TTR_4 1 1.149777e-03 1.201855e-06 ; 0.318571 2.749890e-01 9.997090e-01 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 31 32 - C_TTR_4 N_TTR_5 1 2.451416e-03 5.463640e-06 ; 0.361419 2.749741e-01 9.993160e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 31 33 - C_TTR_4 CA_TTR_5 1 9.449487e-03 8.118453e-05 ; 0.452561 2.749686e-01 9.991720e-01 3.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 31 34 - C_TTR_4 CB_TTR_5 1 6.877085e-03 4.557445e-05 ; 0.433397 2.594342e-01 6.628970e-01 7.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 35 - C_TTR_4 C_TTR_5 1 5.493626e-03 3.676606e-05 ; 0.434108 2.052159e-01 1.583110e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 31 36 - C_TTR_4 O_TTR_5 1 3.205274e-03 9.797657e-06 ; 0.380957 2.621489e-01 7.121730e-01 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 31 37 - C_TTR_4 CG_TTR_6 1 0.000000e+00 1.716553e-05 ; 0.400763 -1.716553e-05 7.100000e-05 5.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 31 41 - C_TTR_4 CD1_TTR_6 1 2.772202e-03 2.147499e-05 ; 0.444820 8.946575e-02 7.443000e-03 9.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 42 - C_TTR_4 CD2_TTR_6 1 2.772202e-03 2.147499e-05 ; 0.444820 8.946575e-02 7.443000e-03 9.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 43 - C_TTR_4 CB_TTR_7 1 8.030488e-03 7.193641e-05 ; 0.455723 2.241171e-01 2.608110e-01 3.800000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 31 48 - C_TTR_4 CG_TTR_7 1 8.059101e-03 6.017304e-05 ; 0.442099 2.698431e-01 8.726600e-01 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 31 49 - C_TTR_4 CD1_TTR_7 1 2.102393e-03 4.055082e-06 ; 0.352815 2.725009e-01 9.361230e-01 1.170000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 50 - C_TTR_4 CD2_TTR_7 1 2.102393e-03 4.055082e-06 ; 0.352815 2.725009e-01 9.361230e-01 1.170000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 51 - C_TTR_4 C_TTR_7 1 4.252754e-03 2.291921e-05 ; 0.418718 1.972790e-01 3.502776e-02 1.963925e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 52 - C_TTR_4 N_TTR_8 1 1.747546e-03 3.766938e-06 ; 0.359413 2.026791e-01 4.014545e-02 1.002475e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 31 54 - C_TTR_4 C_TTR_8 1 2.035139e-03 1.125780e-05 ; 0.420543 9.197603e-02 2.452030e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 58 - C_TTR_4 O_TTR_8 1 5.326024e-04 6.501407e-07 ; 0.326914 1.090784e-01 3.776525e-03 1.002525e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 31 59 - C_TTR_4 N_TTR_9 1 0.000000e+00 1.772248e-06 ; 0.331673 -1.772248e-06 5.585000e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 31 60 - C_TTR_4 CA_TTR_9 1 3.336469e-03 3.395116e-05 ; 0.465509 8.197086e-02 1.904567e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 61 - C_TTR_4 CB_TTR_9 1 0.000000e+00 7.102373e-06 ; 0.372349 -7.102373e-06 9.500000e-05 9.900000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 31 62 - C_TTR_4 CG_TTR_9 1 5.720226e-03 5.513545e-05 ; 0.461321 1.483663e-01 3.526900e-02 1.090000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 31 63 - C_TTR_4 CD_TTR_9 1 0.000000e+00 6.382150e-06 ; 0.369046 -6.382150e-06 2.430000e-04 3.300000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 31 64 - C_TTR_4 N_TTR_10 1 0.000000e+00 2.071125e-06 ; 0.336009 -2.071125e-06 1.071000e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 31 67 - C_TTR_4 CA_TTR_10 1 4.103057e-03 4.465693e-05 ; 0.470757 9.424670e-02 2.596742e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 68 - C_TTR_4 CD1_TTR_10 1 1.184377e-03 4.856408e-06 ; 0.400071 7.221122e-02 1.488537e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 71 - C_TTR_4 CD2_TTR_10 1 1.184377e-03 4.856408e-06 ; 0.400071 7.221122e-02 1.488537e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 72 - C_TTR_4 CA_TTR_11 1 4.257930e-03 3.689779e-05 ; 0.453211 1.228391e-01 5.345760e-03 6.312500e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 80 - C_TTR_4 CB_TTR_11 1 1.569748e-03 4.147177e-06 ; 0.371809 1.485414e-01 1.023042e-02 2.002650e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 31 81 - C_TTR_4 OG_TTR_11 1 7.018138e-04 8.576338e-07 ; 0.326974 1.435760e-01 9.024788e-03 1.002075e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 31 82 - O_TTR_4 O_TTR_4 1 6.417959e-03 3.781633e-05 ; 0.424992 2.723044e-01 9.312760e-01 1.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 32 32 - O_TTR_4 N_TTR_5 1 2.801404e-04 7.134446e-08 ; 0.251766 2.749991e-01 9.999760e-01 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 32 33 - O_TTR_4 CA_TTR_5 1 1.805888e-03 2.964806e-06 ; 0.343466 2.749953e-01 9.998750e-01 3.900000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 32 34 - O_TTR_4 CB_TTR_5 1 1.758249e-03 2.829081e-06 ; 0.342316 2.731839e-01 9.531650e-01 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 35 - O_TTR_4 C_TTR_5 1 2.731558e-03 6.883020e-06 ; 0.368888 2.710079e-01 8.999260e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 32 36 - O_TTR_4 O_TTR_5 1 1.065933e-03 1.032931e-06 ; 0.314575 2.749973e-01 9.999280e-01 3.200000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 32 37 - O_TTR_4 CG_TTR_6 1 0.000000e+00 4.224334e-06 ; 0.356571 -4.224334e-06 6.190000e-04 6.700000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 32 41 - O_TTR_4 CD1_TTR_6 1 1.019093e-03 2.323447e-06 ; 0.362788 1.117467e-01 1.340700e-02 9.100000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 42 - O_TTR_4 CD2_TTR_6 1 1.019093e-03 2.323447e-06 ; 0.362788 1.117467e-01 1.340700e-02 9.100000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 43 - O_TTR_4 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 45 - O_TTR_4 CB_TTR_7 1 2.626583e-03 9.506676e-06 ; 0.391838 1.814235e-01 8.444800e-02 3.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 32 48 - O_TTR_4 CG_TTR_7 1 4.610711e-03 2.098533e-05 ; 0.407091 2.532562e-01 5.630900e-01 1.070000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 32 49 - O_TTR_4 CD1_TTR_7 1 9.479911e-04 8.401533e-07 ; 0.309927 2.674176e-01 8.185080e-01 1.200000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 50 - O_TTR_4 CD2_TTR_7 1 9.479911e-04 8.401533e-07 ; 0.309927 2.674176e-01 8.185080e-01 1.200000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 51 - O_TTR_4 O_TTR_7 1 0.000000e+00 3.735720e-06 ; 0.352938 -3.735720e-06 1.180000e-04 2.700000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 32 53 - O_TTR_4 C_TTR_8 1 6.847944e-04 1.497893e-06 ; 0.360291 7.826716e-02 1.734510e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 32 58 - O_TTR_4 O_TTR_8 1 7.114903e-04 8.096189e-07 ; 0.323111 1.563138e-01 1.244904e-02 2.003050e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 32 59 - O_TTR_4 N_TTR_9 1 0.000000e+00 5.166906e-07 ; 0.299297 -5.166906e-07 1.269550e-04 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 32 60 - O_TTR_4 CB_TTR_9 1 0.000000e+00 1.792314e-06 ; 0.331985 -1.792314e-06 2.190250e-04 0.000000e+00 0.001408 0.000240 1.772574e-06 0.480933 True native_MD 32 62 - O_TTR_4 CD_TTR_9 1 0.000000e+00 2.128438e-06 ; 0.336774 -2.128438e-06 1.630000e-04 4.500000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 32 64 - O_TTR_4 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 66 - O_TTR_4 CA_TTR_10 1 0.000000e+00 4.255109e-06 ; 0.356787 -4.255109e-06 1.960000e-04 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 32 68 - O_TTR_4 O_TTR_10 1 0.000000e+00 3.545836e-06 ; 0.351407 -3.545836e-06 5.276000e-05 1.001500e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 32 78 - O_TTR_4 CA_TTR_11 1 1.527957e-03 5.233938e-06 ; 0.388257 1.115152e-01 4.016215e-03 1.002675e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 32 80 - O_TTR_4 CB_TTR_11 1 4.261763e-04 3.309494e-07 ; 0.303176 1.372009e-01 7.682797e-03 1.002100e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 32 81 - O_TTR_4 OG_TTR_11 1 1.312846e-04 3.304200e-08 ; 0.251271 1.304070e-01 6.471557e-03 1.002100e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 32 82 - O_TTR_4 O1_TTR_11 1 1.819378e-04 8.925855e-08 ; 0.280837 9.271198e-02 2.498027e-03 1.160650e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 32 84 - O_TTR_4 O2_TTR_11 1 1.819378e-04 8.925855e-08 ; 0.280837 9.271198e-02 2.498027e-03 1.160650e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 32 85 - N_TTR_5 N_TTR_5 1 2.732378e-03 1.000305e-05 ; 0.392583 1.865903e-01 9.679600e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 33 33 - N_TTR_5 CA_TTR_5 1 4.668317e-03 1.981238e-05 ; 0.402374 2.749945e-01 9.998550e-01 1.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 33 34 - N_TTR_5 CB_TTR_5 1 4.350630e-03 1.892983e-05 ; 0.404048 2.499755e-01 5.163520e-01 4.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 35 - N_TTR_5 O_TTR_5 1 2.581727e-03 6.560056e-06 ; 0.369402 2.540114e-01 5.744350e-01 6.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 33 37 - N_TTR_5 N_TTR_6 1 0.000000e+00 1.146181e-06 ; 0.319844 -1.146181e-06 7.400000e-05 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 33 38 - N_TTR_5 CG_TTR_6 1 0.000000e+00 8.316844e-06 ; 0.377280 -8.316844e-06 3.440000e-04 4.900000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 33 41 - N_TTR_5 CD1_TTR_6 1 1.901131e-03 1.053885e-05 ; 0.420691 8.573754e-02 6.745000e-03 1.020000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 42 - N_TTR_5 CD2_TTR_6 1 1.901131e-03 1.053885e-05 ; 0.420691 8.573754e-02 6.745000e-03 1.020000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 43 - N_TTR_5 CB_TTR_7 1 3.357060e-03 2.550528e-05 ; 0.443382 1.104658e-01 1.296100e-02 1.800000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 33 48 - N_TTR_5 CG_TTR_7 1 8.200686e-03 6.531253e-05 ; 0.446880 2.574209e-01 6.285670e-01 6.800000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 33 49 - N_TTR_5 CD1_TTR_7 1 1.778821e-03 2.926601e-06 ; 0.343588 2.702967e-01 8.831800e-01 7.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 50 - N_TTR_5 CD2_TTR_7 1 1.778821e-03 2.926601e-06 ; 0.343588 2.702967e-01 8.831800e-01 7.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 51 - N_TTR_5 N_TTR_8 1 1.516660e-03 5.262474e-06 ; 0.389090 1.092764e-01 3.795450e-03 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 33 54 - N_TTR_5 C_TTR_8 1 8.019987e-04 1.627033e-06 ; 0.355798 9.883051e-02 2.915417e-03 9.670500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 58 - N_TTR_5 O_TTR_8 1 1.170295e-04 3.013301e-08 ; 0.252227 1.136287e-01 4.236395e-03 1.000575e-04 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 33 59 - N_TTR_5 CA_TTR_9 1 2.758032e-03 2.258347e-05 ; 0.448951 8.420697e-02 2.015210e-03 1.209950e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 33 61 - N_TTR_5 CB_TTR_9 1 0.000000e+00 3.662219e-06 ; 0.352354 -3.662219e-06 7.943250e-05 1.000550e-04 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 33 62 - N_TTR_5 CG_TTR_9 1 0.000000e+00 3.319117e-06 ; 0.349477 -3.319117e-06 1.923600e-04 1.103500e-05 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 33 63 - N_TTR_5 O_TTR_9 1 0.000000e+00 5.665228e-07 ; 0.301602 -5.665228e-07 5.344000e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 33 66 - N_TTR_5 CD1_TTR_10 1 0.000000e+00 1.958709e-06 ; 0.334450 -1.958709e-06 1.993250e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 71 - N_TTR_5 CD2_TTR_10 1 0.000000e+00 1.958709e-06 ; 0.334450 -1.958709e-06 1.993250e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 72 - N_TTR_5 CE1_TTR_10 1 0.000000e+00 1.559749e-06 ; 0.328162 -1.559749e-06 1.807050e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 73 - N_TTR_5 CE2_TTR_10 1 0.000000e+00 1.559749e-06 ; 0.328162 -1.559749e-06 1.807050e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 74 - N_TTR_5 CZ_TTR_10 1 0.000000e+00 1.550794e-06 ; 0.328004 -1.550794e-06 1.898725e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 75 - N_TTR_5 O_TTR_10 1 0.000000e+00 5.219524e-07 ; 0.299550 -5.219524e-07 1.158700e-04 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 33 78 - N_TTR_5 CA_TTR_11 1 2.774893e-03 2.359216e-05 ; 0.451773 8.159525e-02 1.886587e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 33 80 - N_TTR_5 CB_TTR_11 1 1.988952e-03 7.578217e-06 ; 0.395206 1.305033e-01 6.487317e-03 4.623000e-05 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 33 81 - N_TTR_5 OG_TTR_11 1 6.533219e-04 8.347847e-07 ; 0.329413 1.278262e-01 6.063237e-03 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 33 82 - CA_TTR_5 CA_TTR_5 1 5.906351e-03 3.171363e-05 ; 0.418460 2.750000e-01 9.999990e-01 1.220000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 34 - CA_TTR_5 CB_TTR_5 1 4.996915e-03 2.270133e-05 ; 0.406966 2.749746e-01 9.993290e-01 2.420000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 35 - CA_TTR_5 C_TTR_5 1 4.362261e-03 1.729938e-05 ; 0.397850 2.750000e-01 1.000000e+00 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 34 36 - CA_TTR_5 O_TTR_5 1 7.179221e-04 4.685565e-07 ; 0.294520 2.750000e-01 1.000000e+00 4.200000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 34 37 - CA_TTR_5 N_TTR_6 1 9.916023e-03 8.995597e-05 ; 0.456684 2.732657e-01 9.552250e-01 1.300000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 34 38 - CA_TTR_5 CA_TTR_6 1 2.616306e-02 6.223182e-04 ; 0.536275 2.749823e-01 9.995330e-01 7.500000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 39 - CA_TTR_5 CB_TTR_6 1 1.908595e-02 4.277260e-04 ; 0.530977 2.129128e-01 1.940000e-01 1.000000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 34 40 - CA_TTR_5 CG_TTR_6 1 2.548608e-02 6.013913e-04 ; 0.535561 2.700156e-01 8.766470e-01 4.090000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 41 - CA_TTR_5 CD1_TTR_6 1 6.204754e-03 3.780136e-05 ; 0.427363 2.546137e-01 5.836460e-01 4.070000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 42 - CA_TTR_5 CD2_TTR_6 1 6.204754e-03 3.780136e-05 ; 0.427363 2.546137e-01 5.836460e-01 4.070000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 43 - CA_TTR_5 C_TTR_6 1 0.000000e+00 1.613483e-05 ; 0.398701 -1.613483e-05 1.260000e-04 3.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 34 44 - CA_TTR_5 O_TTR_6 1 2.905533e-03 2.491376e-05 ; 0.452414 8.471345e-02 6.565000e-03 4.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 34 45 - CA_TTR_5 CA_TTR_7 1 0.000000e+00 6.692515e-05 ; 0.448882 -6.692515e-05 6.020000e-04 8.700000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 47 - CA_TTR_5 CB_TTR_7 1 1.684732e-02 3.612707e-04 ; 0.527089 1.964124e-01 1.254660e-01 1.600000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 34 48 - CA_TTR_5 CG_TTR_7 1 1.706455e-02 2.668274e-04 ; 0.500061 2.728345e-01 9.444070e-01 5.620000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 49 - CA_TTR_5 CD1_TTR_7 1 3.285811e-03 9.872848e-06 ; 0.379869 2.733901e-01 9.583690e-01 4.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 50 - CA_TTR_5 CD2_TTR_7 1 3.285811e-03 9.872848e-06 ; 0.379869 2.733901e-01 9.583690e-01 4.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 51 - CA_TTR_5 CA_TTR_10 1 6.786799e-03 1.264078e-04 ; 0.514855 9.109537e-02 2.398100e-03 1.050975e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 34 68 - CA_TTR_5 C_TTR_10 1 2.504638e-03 2.113821e-05 ; 0.451219 7.419280e-02 1.564920e-03 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 34 77 - CA_TTR_5 O_TTR_10 1 5.703163e-04 1.060981e-06 ; 0.350697 7.664150e-02 1.664745e-03 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 34 78 - CA_TTR_5 N_TTR_11 1 2.660980e-03 2.288889e-05 ; 0.452651 7.733898e-02 1.694327e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 34 79 - CA_TTR_5 CA_TTR_11 1 5.032644e-03 3.543654e-05 ; 0.437800 1.786821e-01 2.190055e-02 2.056750e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 34 80 - CA_TTR_5 C_TTR_11 1 1.957190e-03 6.351701e-06 ; 0.384777 1.507703e-01 1.082277e-02 1.002325e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 34 83 - CA_TTR_5 O1_TTR_11 1 4.625483e-04 4.041890e-07 ; 0.309199 1.323335e-01 6.794175e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 34 84 - CA_TTR_5 O2_TTR_11 1 4.625483e-04 4.041890e-07 ; 0.309199 1.323335e-01 6.794175e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 34 85 - CB_TTR_5 CB_TTR_5 1 3.145571e-03 9.027892e-06 ; 0.376977 2.740014e-01 9.739680e-01 1.960000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 35 - CB_TTR_5 C_TTR_5 1 5.734651e-03 3.075357e-05 ; 0.418374 2.673367e-01 8.167600e-01 4.700000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 36 - CB_TTR_5 O_TTR_5 1 1.262177e-03 1.457726e-06 ; 0.323911 2.732151e-01 9.539510e-01 5.800000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 35 37 - CB_TTR_5 N_TTR_6 1 5.198139e-03 3.222936e-05 ; 0.428615 2.095965e-01 1.777300e-01 2.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 35 38 - CB_TTR_5 CA_TTR_6 1 1.458418e-02 2.786301e-04 ; 0.517040 1.908430e-01 1.083030e-01 1.500000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 39 - CB_TTR_5 CB_TTR_6 1 9.772780e-03 9.221584e-05 ; 0.459689 2.589231e-01 6.540070e-01 1.710000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 35 40 - CB_TTR_5 CG_TTR_6 1 5.687083e-03 2.942770e-05 ; 0.415889 2.747659e-01 9.938360e-01 5.160000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 41 - CB_TTR_5 CD1_TTR_6 1 1.285276e-03 1.524808e-06 ; 0.325364 2.708429e-01 8.960120e-01 4.850000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 42 - CB_TTR_5 CD2_TTR_6 1 1.285276e-03 1.524808e-06 ; 0.325364 2.708429e-01 8.960120e-01 4.850000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 43 - CB_TTR_5 C_TTR_6 1 0.000000e+00 7.823426e-06 ; 0.375362 -7.823426e-06 6.000000e-06 3.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 44 - CB_TTR_5 CB_TTR_7 1 0.000000e+00 1.521908e-05 ; 0.396764 -1.521908e-05 6.800000e-05 2.400000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 35 48 - CB_TTR_5 CG_TTR_7 1 9.525138e-03 1.537299e-04 ; 0.502707 1.475449e-01 3.451200e-02 6.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 49 - CB_TTR_5 CD1_TTR_7 1 5.771360e-03 3.809000e-05 ; 0.433101 2.186178e-01 2.272770e-01 7.060000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 50 - CB_TTR_5 CD2_TTR_7 1 5.771360e-03 3.809000e-05 ; 0.433101 2.186178e-01 2.272770e-01 7.060000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 51 - CB_TTR_5 C_TTR_10 1 8.199107e-04 2.107591e-06 ; 0.370115 7.974192e-02 1.800325e-03 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 35 77 - CB_TTR_5 O_TTR_10 1 3.124427e-04 2.851344e-07 ; 0.311444 8.559159e-02 2.086920e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 35 78 - CB_TTR_5 CA_TTR_11 1 2.303040e-03 8.081706e-06 ; 0.389823 1.640740e-01 1.514412e-02 2.096600e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 35 80 - CB_TTR_5 OG_TTR_11 1 6.207230e-04 6.466203e-07 ; 0.318389 1.489657e-01 1.034064e-02 1.941900e-04 0.001408 0.000240 2.076926e-06 0.487326 True native_MD 35 82 - CB_TTR_5 C_TTR_11 1 1.427941e-03 3.414128e-06 ; 0.365675 1.493071e-01 1.043017e-02 1.058000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 35 83 - CB_TTR_5 O1_TTR_11 1 3.512137e-04 2.321453e-07 ; 0.295142 1.328382e-01 6.881330e-03 1.073400e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 35 84 - CB_TTR_5 O2_TTR_11 1 3.512137e-04 2.321453e-07 ; 0.295142 1.328382e-01 6.881330e-03 1.073400e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 35 85 - C_TTR_5 C_TTR_5 1 6.081975e-03 3.397133e-05 ; 0.421222 2.722179e-01 9.291530e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 36 36 - C_TTR_5 O_TTR_5 1 1.151350e-03 1.205116e-06 ; 0.318642 2.749959e-01 9.998910e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 36 37 - C_TTR_5 N_TTR_6 1 2.454808e-03 5.478894e-06 ; 0.361504 2.749681e-01 9.991580e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 36 38 - C_TTR_5 CA_TTR_6 1 9.245653e-03 7.772715e-05 ; 0.450927 2.749429e-01 9.984920e-01 4.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 39 - C_TTR_5 CB_TTR_6 1 7.586569e-03 5.388370e-05 ; 0.438432 2.670382e-01 8.103470e-01 6.000000e-06 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 36 40 - C_TTR_5 CG_TTR_6 1 8.691997e-03 8.475194e-05 ; 0.462209 2.228586e-01 2.522840e-01 2.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 41 - C_TTR_5 CD1_TTR_6 1 3.419904e-03 1.651050e-05 ; 0.411110 1.770956e-01 7.532600e-02 5.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 42 - C_TTR_5 CD2_TTR_6 1 3.419904e-03 1.651050e-05 ; 0.411110 1.770956e-01 7.532600e-02 5.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 43 - C_TTR_5 C_TTR_6 1 5.645175e-03 3.768968e-05 ; 0.433934 2.113841e-01 1.863230e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 36 44 - C_TTR_5 O_TTR_6 1 3.153199e-03 9.518872e-06 ; 0.380165 2.611303e-01 6.932690e-01 6.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 36 45 - C_TTR_5 CB_TTR_7 1 0.000000e+00 6.595641e-06 ; 0.370059 -6.595641e-06 5.190000e-04 4.000000e-06 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 36 48 - C_TTR_5 CG_TTR_7 1 1.091411e-02 1.125071e-04 ; 0.466515 2.646893e-01 7.616000e-01 5.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 49 - C_TTR_5 CD1_TTR_7 1 1.879709e-03 3.768257e-06 ; 0.355093 2.344124e-01 3.423120e-01 1.160000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 50 - C_TTR_5 CD2_TTR_7 1 1.879709e-03 3.768257e-06 ; 0.355093 2.344124e-01 3.423120e-01 1.160000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 51 - C_TTR_5 C_TTR_8 1 2.283827e-03 8.746085e-06 ; 0.395541 1.490915e-01 1.037353e-02 2.064425e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 58 - C_TTR_5 CA_TTR_9 1 1.401201e-03 6.566588e-06 ; 0.409078 7.474824e-02 1.587025e-03 2.003775e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 36 61 - C_TTR_5 C_TTR_9 1 0.000000e+00 2.944766e-06 ; 0.346009 -2.944766e-06 7.918250e-05 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 65 - C_TTR_5 N_TTR_10 1 0.000000e+00 2.533967e-06 ; 0.341704 -2.533967e-06 8.300000e-07 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 36 67 - C_TTR_5 CA_TTR_10 1 0.000000e+00 1.434429e-05 ; 0.394812 -1.434429e-05 1.052975e-04 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 36 68 - C_TTR_5 CB_TTR_10 1 0.000000e+00 6.464508e-06 ; 0.369441 -6.464508e-06 2.023975e-04 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 36 69 - C_TTR_5 CG_TTR_10 1 0.000000e+00 2.808160e-06 ; 0.344642 -2.808160e-06 1.227125e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 70 - C_TTR_5 CE1_TTR_10 1 1.736967e-03 6.567877e-06 ; 0.394705 1.148413e-01 4.368125e-03 2.328650e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 73 - C_TTR_5 CE2_TTR_10 1 1.736967e-03 6.567877e-06 ; 0.394705 1.148413e-01 4.368125e-03 2.328650e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 74 - C_TTR_5 C_TTR_10 1 0.000000e+00 2.676989e-06 ; 0.343271 -2.676989e-06 1.868875e-04 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 77 - C_TTR_5 CA_TTR_11 1 2.805659e-03 1.162781e-05 ; 0.400784 1.692433e-01 1.725590e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 36 80 - C_TTR_5 CB_TTR_11 1 1.627120e-03 3.450979e-06 ; 0.358443 1.917948e-01 3.049757e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 36 81 - C_TTR_5 OG_TTR_11 1 7.144778e-04 7.103734e-07 ; 0.315924 1.796515e-01 2.244330e-02 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 36 82 - C_TTR_5 C_TTR_11 1 7.919677e-04 1.246287e-06 ; 0.341050 1.258163e-01 5.763172e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 83 - C_TTR_5 O1_TTR_11 1 2.839391e-04 1.858298e-07 ; 0.294656 1.084613e-01 3.718127e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 36 84 - C_TTR_5 O2_TTR_11 1 2.839391e-04 1.858298e-07 ; 0.294656 1.084613e-01 3.718127e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 36 85 - O_TTR_5 O_TTR_5 1 6.426468e-03 3.797709e-05 ; 0.425198 2.718711e-01 9.206790e-01 1.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 37 37 - O_TTR_5 N_TTR_6 1 2.794105e-04 7.097296e-08 ; 0.251657 2.750000e-01 1.000000e+00 2.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 37 38 - O_TTR_5 CA_TTR_6 1 1.797274e-03 2.936550e-06 ; 0.343192 2.749992e-01 9.999790e-01 6.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 39 - O_TTR_5 CB_TTR_6 1 1.852591e-03 3.126231e-06 ; 0.345043 2.744593e-01 9.858200e-01 4.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 37 40 - O_TTR_5 CG_TTR_6 1 2.291096e-03 5.497935e-06 ; 0.365897 2.386860e-01 3.832170e-01 4.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 41 - O_TTR_5 CD1_TTR_6 1 6.271154e-04 6.931488e-07 ; 0.321549 1.418432e-01 2.968700e-02 7.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 42 - O_TTR_5 CD2_TTR_6 1 6.271154e-04 6.931488e-07 ; 0.321549 1.418432e-01 2.968700e-02 7.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 43 - O_TTR_5 C_TTR_6 1 2.624101e-03 6.346144e-06 ; 0.366371 2.712633e-01 9.060180e-01 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 37 44 - O_TTR_5 O_TTR_6 1 1.090834e-03 1.081763e-06 ; 0.315788 2.749952e-01 9.998740e-01 3.500000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 37 45 - O_TTR_5 N_TTR_7 1 0.000000e+00 7.842852e-07 ; 0.309889 -7.842852e-07 7.000000e-06 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 37 46 - O_TTR_5 CA_TTR_7 1 0.000000e+00 5.454590e-06 ; 0.364248 -5.454590e-06 7.200000e-05 6.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 47 - O_TTR_5 CG_TTR_7 1 5.368112e-03 2.832466e-05 ; 0.417244 2.543422e-01 5.794770e-01 6.600000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 49 - O_TTR_5 CD1_TTR_7 1 6.776777e-04 4.344741e-07 ; 0.293646 2.642546e-01 7.529050e-01 1.120000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 50 - O_TTR_5 CD2_TTR_7 1 6.776777e-04 4.344741e-07 ; 0.293646 2.642546e-01 7.529050e-01 1.120000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 51 - O_TTR_5 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 37 53 - O_TTR_5 O_TTR_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 37 59 - O_TTR_5 C_TTR_9 1 0.000000e+00 9.216307e-07 ; 0.314084 -9.216307e-07 9.255250e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 37 65 - O_TTR_5 O_TTR_9 1 1.080637e-03 3.479719e-06 ; 0.384277 8.389878e-02 1.999587e-03 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 37 66 - O_TTR_5 N_TTR_10 1 0.000000e+00 6.062162e-07 ; 0.303309 -6.062162e-07 2.682500e-05 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 37 67 - O_TTR_5 O_TTR_10 1 9.633463e-04 1.948000e-06 ; 0.355605 1.191012e-01 4.864237e-03 1.002525e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 37 78 - O_TTR_5 N_TTR_11 1 4.048708e-04 4.665720e-07 ; 0.323793 8.783230e-02 2.208413e-03 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 37 79 - O_TTR_5 CA_TTR_11 1 8.072506e-04 8.656087e-07 ; 0.319928 1.882067e-01 2.785571e-02 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 37 80 - O_TTR_5 CB_TTR_11 1 4.083484e-04 2.172320e-07 ; 0.284653 1.919013e-01 3.057969e-02 1.002500e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 37 81 - O_TTR_5 OG_TTR_11 1 1.198647e-04 1.969933e-08 ; 0.234042 1.823354e-01 2.401718e-02 1.988825e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 37 82 - O_TTR_5 C_TTR_11 1 2.911479e-04 1.577504e-07 ; 0.285524 1.343373e-01 7.146835e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 37 83 - O_TTR_5 O1_TTR_11 1 2.222027e-04 8.728623e-08 ; 0.270624 1.414142e-01 8.545302e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 37 84 - O_TTR_5 O2_TTR_11 1 2.222027e-04 8.728623e-08 ; 0.270624 1.414142e-01 8.545302e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 37 85 - N_TTR_6 N_TTR_6 1 2.507849e-03 9.585319e-06 ; 0.395413 1.640349e-01 5.334900e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 38 38 - N_TTR_6 CA_TTR_6 1 5.479620e-03 2.729665e-05 ; 0.413263 2.749992e-01 9.999800e-01 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 39 - N_TTR_6 CB_TTR_6 1 6.789512e-03 4.800781e-05 ; 0.438106 2.400520e-01 3.972950e-01 3.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 38 40 - N_TTR_6 CG_TTR_6 1 8.772022e-03 8.262843e-05 ; 0.459556 2.328145e-01 3.281650e-01 3.100000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 41 - N_TTR_6 CD1_TTR_6 1 2.734786e-03 9.227015e-06 ; 0.387278 2.026402e-01 1.478990e-01 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 42 - N_TTR_6 CD2_TTR_6 1 2.734786e-03 9.227015e-06 ; 0.387278 2.026402e-01 1.478990e-01 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 43 - N_TTR_6 O_TTR_6 1 2.495460e-03 6.436231e-06 ; 0.370323 2.418855e-01 4.170090e-01 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 38 45 - N_TTR_6 N_TTR_7 1 0.000000e+00 1.040411e-06 ; 0.317273 -1.040411e-06 1.780000e-04 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 38 46 - N_TTR_6 CA_TTR_7 1 0.000000e+00 1.440794e-05 ; 0.394957 -1.440794e-05 1.000000e-06 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 47 - N_TTR_6 CB_TTR_7 1 0.000000e+00 5.178429e-06 ; 0.362674 -5.178429e-06 3.600000e-05 1.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 38 48 - N_TTR_6 CG_TTR_7 1 8.269808e-03 6.734285e-05 ; 0.448538 2.538863e-01 5.725410e-01 2.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 49 - N_TTR_6 CD1_TTR_7 1 2.213976e-03 4.559105e-06 ; 0.356685 2.687858e-01 8.486280e-01 4.700000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 50 - N_TTR_6 CD2_TTR_7 1 2.213976e-03 4.559105e-06 ; 0.356685 2.687858e-01 8.486280e-01 4.700000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 51 - N_TTR_6 C_TTR_8 1 0.000000e+00 1.750943e-06 ; 0.331339 -1.750943e-06 6.282750e-05 7.265750e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 58 - N_TTR_6 CD_TTR_9 1 0.000000e+00 4.636075e-06 ; 0.359346 -4.636075e-06 6.452500e-06 0.000000e+00 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 38 64 - N_TTR_6 CB_TTR_10 1 0.000000e+00 4.283921e-06 ; 0.356988 -4.283921e-06 6.058500e-05 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 38 69 - N_TTR_6 CG_TTR_10 1 0.000000e+00 1.691286e-06 ; 0.330383 -1.691286e-06 8.736000e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 70 - N_TTR_6 CD1_TTR_10 1 0.000000e+00 1.558075e-06 ; 0.328132 -1.558075e-06 1.823850e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 71 - N_TTR_6 CD2_TTR_10 1 0.000000e+00 1.558075e-06 ; 0.328132 -1.558075e-06 1.823850e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 72 - N_TTR_6 CE1_TTR_10 1 3.810745e-04 4.717368e-07 ; 0.327679 7.695909e-02 1.678150e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 73 - N_TTR_6 CE2_TTR_10 1 3.810745e-04 4.717368e-07 ; 0.327679 7.695909e-02 1.678150e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 74 - N_TTR_6 CZ_TTR_10 1 5.994907e-04 8.911879e-07 ; 0.337830 1.008174e-01 3.065432e-03 9.005250e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 75 - N_TTR_6 CA_TTR_11 1 2.737087e-03 1.453583e-05 ; 0.417694 1.288479e-01 6.221705e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 38 80 - N_TTR_6 CB_TTR_11 1 1.331034e-03 2.455899e-06 ; 0.350217 1.803465e-01 2.284067e-02 4.794000e-05 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 38 81 - N_TTR_6 OG_TTR_11 1 2.485991e-04 1.038830e-07 ; 0.273427 1.487287e-01 1.027894e-02 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 38 82 - N_TTR_6 C_TTR_11 1 8.050167e-04 1.812103e-06 ; 0.362018 8.940605e-02 2.297947e-03 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 83 - N_TTR_6 O1_TTR_11 1 1.240261e-04 5.275919e-08 ; 0.274240 7.289007e-02 1.514275e-03 2.277500e-06 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 38 84 - N_TTR_6 O2_TTR_11 1 1.240261e-04 5.275919e-08 ; 0.274240 7.289007e-02 1.514275e-03 2.277500e-06 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 38 85 - CA_TTR_6 CA_TTR_6 1 6.737426e-03 4.126629e-05 ; 0.427744 2.750000e-01 1.000000e+00 1.000000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 39 - CA_TTR_6 CB_TTR_6 1 5.273123e-03 2.527819e-05 ; 0.410626 2.749982e-01 9.999520e-01 2.100000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 39 40 - CA_TTR_6 CG_TTR_6 1 1.269623e-02 1.465443e-04 ; 0.475389 2.749923e-01 9.997970e-01 1.240000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 41 - CA_TTR_6 CD1_TTR_6 1 8.123993e-03 6.143542e-05 ; 0.443039 2.685717e-01 8.438420e-01 1.460000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 42 - CA_TTR_6 CD2_TTR_6 1 8.123993e-03 6.143542e-05 ; 0.443039 2.685717e-01 8.438420e-01 1.460000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 43 - CA_TTR_6 C_TTR_6 1 5.509826e-03 2.759835e-05 ; 0.413642 2.750000e-01 9.999990e-01 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 39 44 - CA_TTR_6 O_TTR_6 1 9.231555e-04 7.747420e-07 ; 0.307124 2.749999e-01 9.999980e-01 9.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 39 45 - CA_TTR_6 N_TTR_7 1 8.659549e-03 6.844485e-05 ; 0.446314 2.738986e-01 9.713270e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 39 46 - CA_TTR_6 CA_TTR_7 1 2.815780e-02 7.208670e-04 ; 0.542887 2.749681e-01 9.991580e-01 1.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 47 - CA_TTR_6 CB_TTR_7 1 2.075563e-02 4.490485e-04 ; 0.527869 2.398384e-01 3.950600e-01 1.400000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 39 48 - CA_TTR_6 CG_TTR_7 1 2.172400e-02 4.308306e-04 ; 0.520269 2.738502e-01 9.700860e-01 1.510000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 49 - CA_TTR_6 CD1_TTR_7 1 7.319714e-03 4.895458e-05 ; 0.434060 2.736118e-01 9.639980e-01 2.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 50 - CA_TTR_6 CD2_TTR_7 1 7.319714e-03 4.895458e-05 ; 0.434060 2.736118e-01 9.639980e-01 2.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 51 - CA_TTR_6 C_TTR_7 1 4.763991e-03 7.298973e-05 ; 0.498366 7.773564e-02 5.460000e-03 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 39 52 - CA_TTR_6 O_TTR_7 1 5.096431e-03 4.217904e-05 ; 0.449751 1.539485e-01 4.087200e-02 3.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 39 53 - CA_TTR_6 OG_TTR_8 1 0.000000e+00 8.505454e-06 ; 0.377985 -8.505454e-06 2.100000e-05 8.900000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 39 57 - CA_TTR_6 C_TTR_9 1 0.000000e+00 1.886778e-05 ; 0.403934 -1.886778e-05 5.862500e-06 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 65 - CA_TTR_6 N_TTR_10 1 0.000000e+00 1.333580e-05 ; 0.392420 -1.333580e-05 4.250000e-07 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 39 67 - CA_TTR_6 CD1_TTR_10 1 1.618413e-03 8.473526e-06 ; 0.416705 7.727777e-02 1.691710e-03 9.982500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 71 - CA_TTR_6 CD2_TTR_10 1 1.618413e-03 8.473526e-06 ; 0.416705 7.727777e-02 1.691710e-03 9.982500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 72 - CA_TTR_6 C_TTR_10 1 0.000000e+00 1.521057e-05 ; 0.396746 -1.521057e-05 6.056250e-05 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 77 - CA_TTR_6 O_TTR_10 1 0.000000e+00 4.494033e-06 ; 0.358415 -4.494033e-06 1.213575e-04 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 39 78 - CA_TTR_6 CA_TTR_11 1 8.477976e-03 8.884133e-05 ; 0.467793 2.022597e-01 3.972252e-02 1.250750e-05 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 39 80 - CA_TTR_6 OG_TTR_11 1 1.159362e-03 1.670449e-06 ; 0.336075 2.011614e-01 3.863600e-02 1.266625e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 39 82 - CA_TTR_6 C_TTR_11 1 2.484101e-03 9.765063e-06 ; 0.397269 1.579804e-01 1.298417e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 83 - CA_TTR_6 O1_TTR_11 1 5.931419e-04 6.552602e-07 ; 0.321521 1.342281e-01 7.127147e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 39 84 - CA_TTR_6 O2_TTR_11 1 5.931419e-04 6.552602e-07 ; 0.321521 1.342281e-01 7.127147e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 39 85 - CB_TTR_6 CB_TTR_6 1 5.710542e-03 2.969217e-05 ; 0.416224 2.745697e-01 9.886990e-01 1.300000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 40 40 - CB_TTR_6 CG_TTR_6 1 4.456655e-03 1.805780e-05 ; 0.399279 2.749750e-01 9.993400e-01 1.240000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 41 - CB_TTR_6 CD1_TTR_6 1 2.214903e-03 4.490320e-06 ; 0.355757 2.731318e-01 9.518540e-01 1.780000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 42 - CB_TTR_6 CD2_TTR_6 1 2.214903e-03 4.490320e-06 ; 0.355757 2.731318e-01 9.518540e-01 1.780000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 43 - CB_TTR_6 C_TTR_6 1 9.253338e-03 8.151569e-05 ; 0.454455 2.626005e-01 7.207200e-01 0.000000e+00 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 40 44 - CB_TTR_6 O_TTR_6 1 3.336208e-03 1.026418e-05 ; 0.381369 2.710954e-01 9.020090e-01 8.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 40 45 - CB_TTR_6 N_TTR_7 1 6.006579e-03 3.678622e-05 ; 0.427737 2.451937e-01 4.550860e-01 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 40 46 - CB_TTR_6 CA_TTR_7 1 1.901228e-02 3.994149e-04 ; 0.525289 2.262477e-01 2.759090e-01 2.600000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 47 - CB_TTR_6 CB_TTR_7 1 7.566358e-03 1.056369e-04 ; 0.490706 1.354871e-01 2.509900e-02 5.600000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 40 48 - CB_TTR_6 CG_TTR_7 1 7.651516e-03 5.334431e-05 ; 0.437076 2.743765e-01 9.836670e-01 2.100000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 49 - CB_TTR_6 CD1_TTR_7 1 3.174743e-03 9.183557e-06 ; 0.377471 2.743761e-01 9.836560e-01 2.100000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 50 - CB_TTR_6 CD2_TTR_7 1 3.174743e-03 9.183557e-06 ; 0.377471 2.743761e-01 9.836560e-01 2.100000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 51 - CB_TTR_6 OG_TTR_8 1 0.000000e+00 3.339983e-06 ; 0.349660 -3.339983e-06 1.640000e-04 1.230000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 40 57 - CB_TTR_6 C_TTR_9 1 3.502970e-03 2.808233e-05 ; 0.447369 1.092395e-01 3.791917e-03 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 40 65 - CB_TTR_6 N_TTR_10 1 2.042372e-03 1.286303e-05 ; 0.429736 8.107114e-02 1.861782e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 40 67 - CB_TTR_6 CA_TTR_10 1 7.784294e-03 1.252895e-04 ; 0.502477 1.209104e-01 5.091635e-03 1.359750e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 40 68 - CB_TTR_6 N_TTR_11 1 1.319166e-03 5.895882e-06 ; 0.405859 7.378879e-02 1.549035e-03 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 40 79 - CB_TTR_6 C_TTR_11 1 1.997343e-03 6.686448e-06 ; 0.386774 1.491591e-01 1.039127e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 40 83 - CB_TTR_6 O1_TTR_11 1 4.855331e-04 4.533696e-07 ; 0.312636 1.299946e-01 6.404507e-03 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 40 84 - CB_TTR_6 O2_TTR_11 1 4.855331e-04 4.533696e-07 ; 0.312636 1.299946e-01 6.404507e-03 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 40 85 - CG_TTR_6 CG_TTR_6 1 6.312918e-03 3.625083e-05 ; 0.423170 2.748416e-01 9.958240e-01 2.520000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 41 - CG_TTR_6 CD1_TTR_6 1 3.278143e-03 9.848144e-06 ; 0.379858 2.727981e-01 9.435010e-01 4.280000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 42 - CG_TTR_6 CD2_TTR_6 1 3.278143e-03 9.848144e-06 ; 0.379858 2.727981e-01 9.435010e-01 4.280000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 43 - CG_TTR_6 C_TTR_6 1 8.536140e-03 6.788422e-05 ; 0.446771 2.683455e-01 8.388150e-01 1.700000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 41 44 - CG_TTR_6 O_TTR_6 1 2.446554e-03 5.502998e-06 ; 0.361971 2.719257e-01 9.220090e-01 4.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 41 45 - CG_TTR_6 N_TTR_7 1 6.911655e-03 5.587386e-05 ; 0.447993 2.137447e-01 1.983100e-01 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 41 46 - CG_TTR_6 CA_TTR_7 1 2.691782e-02 7.370276e-04 ; 0.549002 2.457740e-01 4.621150e-01 1.210000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 47 - CG_TTR_6 CB_TTR_7 1 7.325314e-03 8.050549e-05 ; 0.471520 1.666353e-01 5.714200e-02 1.900000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 41 48 - CG_TTR_6 CG_TTR_7 1 1.575780e-02 2.263746e-04 ; 0.493047 2.742228e-01 9.796800e-01 6.620000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 49 - CG_TTR_6 CD1_TTR_7 1 5.731700e-03 2.999253e-05 ; 0.416666 2.738380e-01 9.730490e-01 7.030000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 50 - CG_TTR_6 CD2_TTR_7 1 5.731700e-03 2.999253e-05 ; 0.416666 2.738380e-01 9.730490e-01 7.030000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 51 - CG_TTR_6 C_TTR_7 1 7.934421e-03 9.274856e-05 ; 0.476393 1.696928e-01 6.194800e-02 3.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 41 52 - CG_TTR_6 O_TTR_7 1 3.417773e-03 1.543482e-05 ; 0.406562 1.892016e-01 1.037080e-01 4.800000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 41 53 - CG_TTR_6 N_TTR_8 1 0.000000e+00 8.281085e-06 ; 0.377144 -8.281085e-06 3.560000e-04 1.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 41 54 - CG_TTR_6 CA_TTR_8 1 1.741851e-02 5.281976e-04 ; 0.558424 1.436036e-01 3.110000e-02 3.110000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 55 - CG_TTR_6 CB_TTR_8 1 1.197709e-02 2.459767e-04 ; 0.523308 1.457971e-01 3.295500e-02 6.140000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 41 56 - CG_TTR_6 OG_TTR_8 1 4.911907e-03 3.119006e-05 ; 0.430323 1.933856e-01 1.158260e-01 3.180000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 41 57 - CG_TTR_6 C_TTR_9 1 5.770459e-03 6.417257e-05 ; 0.472451 1.297213e-01 6.360460e-03 8.600000e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 41 65 - CG_TTR_6 N_TTR_10 1 3.634117e-03 2.676638e-05 ; 0.441095 1.233526e-01 5.415530e-03 8.479250e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 41 67 - CG_TTR_6 C_TTR_10 1 3.545646e-03 3.478653e-05 ; 0.462686 9.034822e-02 2.353277e-03 1.302175e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 41 77 - CG_TTR_6 N_TTR_11 1 2.485843e-03 1.557812e-05 ; 0.429378 9.916816e-02 2.940382e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 41 79 - CG_TTR_6 C_TTR_11 1 3.289380e-03 1.686284e-05 ; 0.415243 1.604122e-01 1.380652e-02 3.862750e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 41 83 - CG_TTR_6 O1_TTR_11 1 9.530685e-04 1.596669e-06 ; 0.344626 1.422241e-01 8.721882e-03 1.097550e-04 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 41 84 - CG_TTR_6 O2_TTR_11 1 9.530685e-04 1.596669e-06 ; 0.344626 1.422241e-01 8.721882e-03 1.097550e-04 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 41 85 - CD1_TTR_6 CD1_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 9.006600e-01 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 42 - CD1_TTR_6 CD2_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 9.006600e-01 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 43 - CD1_TTR_6 C_TTR_6 1 3.696053e-03 1.394860e-05 ; 0.394577 2.448420e-01 4.508780e-01 4.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 42 44 - CD1_TTR_6 O_TTR_6 1 1.098252e-03 1.222577e-06 ; 0.321931 2.466423e-01 4.728360e-01 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 42 45 - CD1_TTR_6 N_TTR_7 1 1.837381e-03 5.211067e-06 ; 0.376231 1.619616e-01 5.050600e-02 3.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 42 46 - CD1_TTR_6 CA_TTR_7 1 1.034508e-02 1.185965e-04 ; 0.474850 2.255982e-01 2.712160e-01 1.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 47 - CD1_TTR_6 CB_TTR_7 1 2.894788e-03 1.173230e-05 ; 0.399295 1.785626e-01 7.830200e-02 2.270000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 42 48 - CD1_TTR_6 CG_TTR_7 1 6.184477e-03 3.594566e-05 ; 0.424024 2.660109e-01 7.886550e-01 6.790000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 49 - CD1_TTR_6 CD1_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 8.419470e-01 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 50 - CD1_TTR_6 CD2_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 8.419470e-01 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 51 - CD1_TTR_6 C_TTR_7 1 2.184241e-03 8.349801e-06 ; 0.395424 1.428450e-01 3.048300e-02 6.300000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 42 52 - CD1_TTR_6 O_TTR_7 1 6.620431e-04 7.582632e-07 ; 0.323461 1.445082e-01 3.185200e-02 9.500000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 42 53 - CD1_TTR_6 N_TTR_8 1 2.707599e-03 1.515961e-05 ; 0.421390 1.208984e-01 1.707300e-02 4.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 42 54 - CD1_TTR_6 CA_TTR_8 1 8.203198e-03 1.075498e-04 ; 0.485591 1.564217e-01 4.363100e-02 3.750000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 55 - CD1_TTR_6 CB_TTR_8 1 5.897387e-03 4.912900e-05 ; 0.450242 1.769788e-01 7.509400e-02 5.980000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 42 56 - CD1_TTR_6 OG_TTR_8 1 7.755539e-04 9.409492e-07 ; 0.326582 1.598077e-01 4.771300e-02 4.040000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 42 57 - CD1_TTR_6 O_TTR_9 1 6.301649e-04 1.273597e-06 ; 0.355574 7.795004e-02 1.720675e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 42 66 - CD1_TTR_6 N_TTR_11 1 6.037170e-04 8.564402e-07 ; 0.335205 1.063922e-01 3.528837e-03 1.818050e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 42 79 - CD2_TTR_6 CD2_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 9.006600e-01 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 43 - CD2_TTR_6 C_TTR_6 1 3.696053e-03 1.394860e-05 ; 0.394577 2.448420e-01 4.508780e-01 4.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 43 44 - CD2_TTR_6 O_TTR_6 1 1.098252e-03 1.222577e-06 ; 0.321931 2.466423e-01 4.728360e-01 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 43 45 - CD2_TTR_6 N_TTR_7 1 1.837381e-03 5.211067e-06 ; 0.376231 1.619616e-01 5.050600e-02 3.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 43 46 - CD2_TTR_6 CA_TTR_7 1 1.034508e-02 1.185965e-04 ; 0.474850 2.255982e-01 2.712160e-01 1.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 47 - CD2_TTR_6 CB_TTR_7 1 2.894788e-03 1.173230e-05 ; 0.399295 1.785626e-01 7.830200e-02 2.270000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 43 48 - CD2_TTR_6 CG_TTR_7 1 6.184477e-03 3.594566e-05 ; 0.424024 2.660109e-01 7.886550e-01 6.790000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 49 - CD2_TTR_6 CD1_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 8.419470e-01 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 50 - CD2_TTR_6 CD2_TTR_7 1 2.530677e-03 6.498377e-06 ; 0.370051 2.463817e-01 4.695930e-01 6.630000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 51 - CD2_TTR_6 C_TTR_7 1 2.184241e-03 8.349801e-06 ; 0.395424 1.428450e-01 3.048300e-02 6.300000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 43 52 - CD2_TTR_6 O_TTR_7 1 6.620431e-04 7.582632e-07 ; 0.323461 1.445082e-01 3.185200e-02 9.500000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 43 53 - CD2_TTR_6 N_TTR_8 1 2.707599e-03 1.515961e-05 ; 0.421390 1.208984e-01 1.707300e-02 4.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 43 54 - CD2_TTR_6 CA_TTR_8 1 8.203198e-03 1.075498e-04 ; 0.485591 1.564217e-01 4.363100e-02 3.750000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 55 - CD2_TTR_6 CB_TTR_8 1 5.897387e-03 4.912900e-05 ; 0.450242 1.769788e-01 7.509400e-02 5.980000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 43 56 - CD2_TTR_6 OG_TTR_8 1 7.755539e-04 9.409492e-07 ; 0.326582 1.598077e-01 4.771300e-02 4.040000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 43 57 - CD2_TTR_6 O_TTR_9 1 6.301649e-04 1.273597e-06 ; 0.355574 7.795004e-02 1.720675e-03 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 43 66 - CD2_TTR_6 N_TTR_11 1 6.037170e-04 8.564402e-07 ; 0.335205 1.063922e-01 3.528837e-03 1.818050e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 43 79 - C_TTR_6 C_TTR_6 1 6.380054e-03 3.769239e-05 ; 0.425179 2.699822e-01 8.758730e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 44 44 - C_TTR_6 O_TTR_6 1 1.222260e-03 1.358118e-06 ; 0.321832 2.749981e-01 9.999510e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 44 45 - C_TTR_6 N_TTR_7 1 2.305736e-03 4.833657e-06 ; 0.357748 2.749688e-01 9.991770e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 44 46 - C_TTR_6 CA_TTR_7 1 7.386116e-03 4.960405e-05 ; 0.434360 2.749509e-01 9.987040e-01 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 44 47 - C_TTR_6 CB_TTR_7 1 6.709124e-03 4.149097e-05 ; 0.428431 2.712177e-01 9.049260e-01 0.000000e+00 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 44 48 - C_TTR_6 CG_TTR_7 1 1.032941e-02 1.064689e-04 ; 0.466507 2.505352e-01 5.240410e-01 1.300000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 44 49 - C_TTR_6 CD1_TTR_7 1 2.824286e-03 1.281223e-05 ; 0.406867 1.556440e-01 4.274400e-02 3.600000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 44 50 - C_TTR_6 CD2_TTR_7 1 2.824286e-03 1.281223e-05 ; 0.406867 1.556440e-01 4.274400e-02 3.600000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 44 51 - C_TTR_6 C_TTR_7 1 6.282668e-03 3.822627e-05 ; 0.427271 2.581465e-01 6.407290e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 44 52 - C_TTR_6 O_TTR_7 1 2.610924e-03 6.268628e-06 ; 0.365929 2.718666e-01 9.205700e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 44 53 - C_TTR_6 CA_TTR_8 1 0.000000e+00 1.865462e-05 ; 0.403551 -1.865462e-05 3.100000e-05 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 44 55 - C_TTR_6 CB_TTR_9 1 1.944152e-03 1.215001e-05 ; 0.429182 7.777214e-02 1.712962e-03 1.426000e-04 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 44 62 - C_TTR_6 CE1_TTR_10 1 1.210862e-03 3.814831e-06 ; 0.382881 9.608471e-02 2.720112e-03 5.268500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 73 - C_TTR_6 CE2_TTR_10 1 1.210862e-03 3.814831e-06 ; 0.382881 9.608471e-02 2.720112e-03 5.268500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 74 - C_TTR_6 CZ_TTR_10 1 1.596326e-03 7.212779e-06 ; 0.406596 8.832438e-02 2.236027e-03 2.185975e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 75 - C_TTR_6 O_TTR_10 1 0.000000e+00 1.668196e-06 ; 0.330005 -1.668196e-06 5.000000e-08 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 44 78 - C_TTR_6 N_TTR_11 1 0.000000e+00 1.773141e-06 ; 0.331687 -1.773141e-06 5.557500e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 44 79 - C_TTR_6 CA_TTR_11 1 5.284322e-03 4.128277e-05 ; 0.445448 1.691024e-01 1.719457e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 44 80 - C_TTR_6 CB_TTR_11 1 1.527628e-03 2.978452e-06 ; 0.353451 1.958775e-01 3.380970e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 44 81 - C_TTR_6 OG_TTR_11 1 6.894976e-04 6.609284e-07 ; 0.314005 1.798254e-01 2.254210e-02 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 44 82 - C_TTR_6 C_TTR_11 1 1.086349e-03 2.515647e-06 ; 0.363731 1.172813e-01 4.645753e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 83 - C_TTR_6 O1_TTR_11 1 2.352164e-04 1.368738e-07 ; 0.288941 1.010544e-01 3.083830e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 44 84 - C_TTR_6 O2_TTR_11 1 2.352164e-04 1.368738e-07 ; 0.288941 1.010544e-01 3.083830e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 44 85 - O_TTR_6 O_TTR_6 1 6.657090e-03 4.084868e-05 ; 0.427874 2.712257e-01 9.051180e-01 6.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 45 45 - O_TTR_6 N_TTR_7 1 2.451492e-04 5.463469e-08 ; 0.246229 2.749999e-01 9.999980e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 45 46 - O_TTR_6 CA_TTR_7 1 1.347349e-03 1.650320e-06 ; 0.327101 2.749997e-01 9.999910e-01 0.000000e+00 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 45 47 - O_TTR_6 CB_TTR_7 1 1.420329e-03 1.836882e-06 ; 0.330077 2.745597e-01 9.884390e-01 5.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 45 48 - O_TTR_6 CG_TTR_7 1 2.925025e-03 8.017690e-06 ; 0.374099 2.667779e-01 8.047940e-01 4.700000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 45 49 - O_TTR_6 CD1_TTR_7 1 5.421808e-04 5.220734e-07 ; 0.314242 1.407657e-01 2.885400e-02 5.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 45 50 - O_TTR_6 CD2_TTR_7 1 5.421808e-04 5.220734e-07 ; 0.314242 1.407657e-01 2.885400e-02 5.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 45 51 - O_TTR_6 C_TTR_7 1 1.806032e-03 2.969291e-06 ; 0.343548 2.746238e-01 9.901120e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 45 52 - O_TTR_6 O_TTR_7 1 6.736431e-04 4.125411e-07 ; 0.291411 2.749999e-01 9.999970e-01 4.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 45 53 - O_TTR_6 CB_TTR_8 1 0.000000e+00 2.831815e-06 ; 0.344883 -2.831815e-06 3.700000e-05 3.600000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 45 56 - O_TTR_6 O_TTR_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 45 59 - O_TTR_6 CB_TTR_9 1 6.800118e-04 1.255077e-06 ; 0.350235 9.210909e-02 2.460283e-03 2.124550e-04 0.001408 0.000240 1.772574e-06 0.480933 True native_MD 45 62 - O_TTR_6 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 45 66 - O_TTR_6 O_TTR_10 1 0.000000e+00 3.056988e-06 ; 0.347089 -3.056988e-06 2.051400e-04 1.079450e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 45 78 - O_TTR_6 CA_TTR_11 1 1.640111e-03 3.903223e-06 ; 0.365391 1.722913e-01 1.863653e-02 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 45 80 - O_TTR_6 CB_TTR_11 1 4.895573e-04 3.156930e-07 ; 0.293930 1.897939e-01 2.899486e-02 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 45 81 - O_TTR_6 OG_TTR_11 1 1.384107e-04 2.742203e-08 ; 0.241447 1.746544e-01 1.978256e-02 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 45 82 - O_TTR_6 C_TTR_11 1 5.141406e-04 4.920827e-07 ; 0.313925 1.342968e-01 7.139530e-03 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 45 83 - O_TTR_6 O1_TTR_11 1 2.494513e-04 1.014144e-07 ; 0.272178 1.533952e-01 1.156449e-02 1.002250e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 45 84 - O_TTR_6 O2_TTR_11 1 2.494513e-04 1.014144e-07 ; 0.272178 1.533952e-01 1.156449e-02 1.002250e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 45 85 - N_TTR_7 N_TTR_7 1 2.063263e-03 8.165461e-06 ; 0.397714 1.303373e-01 2.190700e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 46 46 - N_TTR_7 CA_TTR_7 1 6.527842e-03 3.874037e-05 ; 0.425499 2.749891e-01 9.997130e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 46 47 - N_TTR_7 CB_TTR_7 1 6.451298e-03 4.216818e-05 ; 0.432404 2.467455e-01 4.741270e-01 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 46 48 - N_TTR_7 CG_TTR_7 1 8.726930e-03 7.744074e-05 ; 0.455007 2.458632e-01 4.632050e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 46 49 - N_TTR_7 CD1_TTR_7 1 2.738878e-03 9.316198e-06 ; 0.387803 2.013013e-01 1.427600e-01 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 46 50 - N_TTR_7 CD2_TTR_7 1 2.738878e-03 9.316198e-06 ; 0.387803 2.013013e-01 1.427600e-01 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 46 51 - N_TTR_7 C_TTR_7 1 1.684175e-03 8.967284e-06 ; 0.417874 7.907760e-02 5.657000e-03 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 46 52 - N_TTR_7 O_TTR_7 1 2.486070e-03 5.851433e-06 ; 0.364719 2.640612e-01 7.490690e-01 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 46 53 - N_TTR_7 OG_TTR_8 1 0.000000e+00 7.230207e-07 ; 0.307796 -7.230207e-07 3.620000e-04 3.000000e-06 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 46 57 - N_TTR_7 N_TTR_9 1 0.000000e+00 1.028924e-06 ; 0.316980 -1.028924e-06 5.566250e-05 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 46 60 - N_TTR_7 CB_TTR_9 1 0.000000e+00 4.161938e-06 ; 0.356130 -4.161938e-06 2.190500e-05 0.000000e+00 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 46 62 - N_TTR_7 CG_TTR_9 1 0.000000e+00 4.051293e-06 ; 0.355331 -4.051293e-06 2.913500e-05 0.000000e+00 0.001408 0.000240 3.232756e-06 0.505630 True native_MD 46 63 - N_TTR_7 CE1_TTR_10 1 0.000000e+00 1.617814e-06 ; 0.329163 -1.617814e-06 1.311075e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 46 73 - N_TTR_7 CE2_TTR_10 1 0.000000e+00 1.617814e-06 ; 0.329163 -1.617814e-06 1.311075e-04 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 46 74 - N_TTR_7 CZ_TTR_10 1 0.000000e+00 1.947530e-06 ; 0.334290 -1.947530e-06 2.120250e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 46 75 - N_TTR_7 CA_TTR_11 1 2.553700e-03 2.208465e-05 ; 0.453058 7.382257e-02 1.550357e-03 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 46 80 - N_TTR_7 CB_TTR_11 1 1.046522e-03 1.766134e-06 ; 0.345048 1.550291e-01 1.205165e-02 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 46 81 - N_TTR_7 OG_TTR_11 1 3.073853e-04 1.825705e-07 ; 0.289929 1.293825e-01 6.306275e-03 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 46 82 - CA_TTR_7 CA_TTR_7 1 6.795897e-03 4.198567e-05 ; 0.428360 2.749998e-01 9.999960e-01 6.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 47 - CA_TTR_7 CB_TTR_7 1 5.184984e-03 2.444087e-05 ; 0.409476 2.749909e-01 9.997590e-01 1.200000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 47 48 - CA_TTR_7 CG_TTR_7 1 1.292348e-02 1.518354e-04 ; 0.476796 2.749956e-01 9.998840e-01 7.800000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 49 - CA_TTR_7 CD1_TTR_7 1 7.879218e-03 5.695681e-05 ; 0.439721 2.724963e-01 9.360090e-01 1.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 47 50 - CA_TTR_7 CD2_TTR_7 1 7.879218e-03 5.695681e-05 ; 0.439721 2.724963e-01 9.360090e-01 1.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 47 51 - CA_TTR_7 C_TTR_7 1 4.749993e-03 2.051131e-05 ; 0.403537 2.750000e-01 9.999990e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 47 52 - CA_TTR_7 O_TTR_7 1 7.714919e-04 5.410908e-07 ; 0.298073 2.750000e-01 1.000000e+00 7.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 47 53 - CA_TTR_7 N_TTR_8 1 1.010813e-02 9.399013e-05 ; 0.458566 2.717687e-01 9.181920e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 47 54 - CA_TTR_7 CA_TTR_8 1 2.582242e-02 6.062267e-04 ; 0.535106 2.749785e-01 9.994330e-01 2.800000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 55 - CA_TTR_7 CB_TTR_8 1 1.381379e-02 2.560814e-04 ; 0.514451 1.862891e-01 9.602900e-02 8.300000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 47 56 - CA_TTR_7 OG_TTR_8 1 2.326142e-03 8.131038e-06 ; 0.389570 1.663667e-01 5.673800e-02 3.300000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 47 57 - CA_TTR_7 C_TTR_8 1 0.000000e+00 1.729675e-05 ; 0.401018 -1.729675e-05 6.600000e-05 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 47 58 - CA_TTR_7 O_TTR_8 1 0.000000e+00 6.787384e-06 ; 0.370944 -6.787384e-06 7.000000e-06 3.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 47 59 - CA_TTR_7 CA_TTR_9 1 0.000000e+00 7.396362e-05 ; 0.452639 -7.396362e-05 2.760000e-04 6.900000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 61 - CA_TTR_7 CD_TTR_9 1 1.840927e-02 3.605516e-04 ; 0.519185 2.349881e-01 3.475570e-01 4.600000e-05 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 47 64 - CA_TTR_7 C_TTR_9 1 0.000000e+00 1.344101e-05 ; 0.392677 -1.344101e-05 1.874525e-04 1.524925e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 47 65 - CA_TTR_7 N_TTR_11 1 0.000000e+00 8.404605e-06 ; 0.377610 -8.404605e-06 9.647750e-05 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 47 79 - CA_TTR_7 CA_TTR_11 1 1.832051e-02 3.918029e-04 ; 0.526852 2.141644e-01 5.365368e-02 7.532250e-05 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 47 80 - CA_TTR_7 C_TTR_11 1 4.054288e-03 2.628003e-05 ; 0.431803 1.563663e-01 1.246556e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 47 83 - CA_TTR_7 O1_TTR_11 1 7.604301e-04 1.014818e-06 ; 0.331809 1.424526e-01 8.772357e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 47 84 - CA_TTR_7 O2_TTR_11 1 7.604301e-04 1.014818e-06 ; 0.331809 1.424526e-01 8.772357e-03 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 47 85 - CB_TTR_7 CB_TTR_7 1 5.330844e-03 2.587525e-05 ; 0.411479 2.745664e-01 9.886140e-01 1.200000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 48 48 - CB_TTR_7 CG_TTR_7 1 4.543190e-03 1.876492e-05 ; 0.400557 2.749889e-01 9.997070e-01 1.290000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 49 - CB_TTR_7 CD1_TTR_7 1 2.015879e-03 3.726556e-06 ; 0.350327 2.726222e-01 9.391270e-01 2.020000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 48 50 - CB_TTR_7 CD2_TTR_7 1 2.015879e-03 3.726556e-06 ; 0.350327 2.726222e-01 9.391270e-01 2.020000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 48 51 - CB_TTR_7 C_TTR_7 1 8.224522e-03 6.399467e-05 ; 0.445149 2.642515e-01 7.528440e-01 1.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 48 52 - CB_TTR_7 O_TTR_7 1 1.466103e-03 1.959842e-06 ; 0.331902 2.741878e-01 9.787760e-01 1.700000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 48 53 - CB_TTR_7 N_TTR_8 1 6.551591e-03 4.789014e-05 ; 0.440538 2.240720e-01 2.605000e-01 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 48 54 - CB_TTR_7 CA_TTR_8 1 1.408024e-02 2.827347e-04 ; 0.521349 1.752995e-01 7.183600e-02 4.300000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 55 - CB_TTR_7 C_TTR_8 1 0.000000e+00 8.767592e-06 ; 0.378943 -8.767592e-06 4.300000e-05 3.000000e-06 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 48 58 - CB_TTR_7 CA_TTR_9 1 0.000000e+00 4.641242e-05 ; 0.435398 -4.641242e-05 2.500000e-05 9.800000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 61 - CB_TTR_7 CB_TTR_9 1 0.000000e+00 2.377048e-05 ; 0.411784 -2.377048e-05 3.000000e-06 2.140000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 48 62 - CB_TTR_7 CD_TTR_9 1 5.947836e-03 7.497474e-05 ; 0.482421 1.179622e-01 1.579900e-02 1.050000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 48 64 - CB_TTR_7 CB_TTR_10 1 0.000000e+00 2.453718e-05 ; 0.412875 -2.453718e-05 1.770000e-06 1.997500e-06 0.001408 0.000240 1.543890e-05 0.575996 True native_MD 48 69 - CB_TTR_7 CG_TTR_10 1 0.000000e+00 1.032645e-05 ; 0.384146 -1.032645e-05 1.257500e-06 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 48 70 - CB_TTR_7 C_TTR_10 1 0.000000e+00 7.599664e-06 ; 0.374455 -7.599664e-06 4.545500e-05 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 48 77 - CB_TTR_7 O_TTR_10 1 0.000000e+00 2.708791e-06 ; 0.343609 -2.708791e-06 1.368500e-05 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 48 78 - CB_TTR_7 CA_TTR_11 1 8.898520e-03 9.271886e-05 ; 0.467349 2.135047e-01 5.276722e-02 2.199400e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 48 80 - CB_TTR_7 C_TTR_11 1 2.277856e-03 7.727034e-06 ; 0.387627 1.678726e-01 1.666879e-02 1.245250e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 48 83 - CB_TTR_7 O1_TTR_11 1 5.598101e-04 5.013203e-07 ; 0.310465 1.562810e-01 1.243873e-02 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 48 84 - CB_TTR_7 O2_TTR_11 1 5.598101e-04 5.013203e-07 ; 0.310465 1.562810e-01 1.243873e-02 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 48 85 - CG_TTR_7 CG_TTR_7 1 6.241501e-03 3.542847e-05 ; 0.422355 2.748943e-01 9.972120e-01 2.470000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 49 - CG_TTR_7 CD1_TTR_7 1 2.964750e-03 8.020335e-06 ; 0.373279 2.739831e-01 9.734980e-01 4.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 49 50 - CG_TTR_7 CD2_TTR_7 1 2.964750e-03 8.020335e-06 ; 0.373279 2.739831e-01 9.734980e-01 4.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 49 51 - CG_TTR_7 C_TTR_7 1 1.151624e-02 1.251857e-04 ; 0.470660 2.648543e-01 7.649250e-01 2.600000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 49 52 - CG_TTR_7 O_TTR_7 1 3.555074e-03 1.164047e-05 ; 0.385348 2.714358e-01 9.101540e-01 8.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 49 53 - CG_TTR_7 N_TTR_8 1 5.982429e-03 5.974736e-05 ; 0.464059 1.497533e-01 3.658500e-02 3.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 49 54 - CG_TTR_7 CA_TTR_8 1 2.482650e-02 7.507209e-04 ; 0.558162 2.052544e-01 1.584720e-01 2.400000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 55 - CG_TTR_7 OG_TTR_8 1 0.000000e+00 9.016072e-06 ; 0.379826 -9.016072e-06 1.100000e-05 2.250000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 49 57 - CG_TTR_7 C_TTR_8 1 0.000000e+00 1.374272e-05 ; 0.393405 -1.374272e-05 4.770000e-04 1.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 49 58 - CG_TTR_7 O_TTR_8 1 0.000000e+00 5.608602e-06 ; 0.365094 -5.608602e-06 5.500000e-05 1.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 49 59 - CG_TTR_7 N_TTR_9 1 0.000000e+00 8.736669e-06 ; 0.378831 -8.736669e-06 2.300000e-04 1.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 49 60 - CG_TTR_7 CA_TTR_9 1 1.241870e-02 3.902905e-04 ; 0.561762 9.878796e-02 9.521000e-03 4.580000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 61 - CG_TTR_7 CG_TTR_9 1 1.194296e-02 1.732332e-04 ; 0.493840 2.058414e-01 2.205290e-01 9.600000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 49 63 - CG_TTR_7 CD_TTR_9 1 1.100997e-02 1.272654e-04 ; 0.475504 2.381234e-01 3.775640e-01 4.810000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 49 64 - CG_TTR_7 O_TTR_9 1 0.000000e+00 4.486230e-06 ; 0.358363 -4.486230e-06 1.232725e-04 1.354525e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 49 66 - CG_TTR_7 C_TTR_10 1 0.000000e+00 2.054235e-05 ; 0.406806 -2.054235e-05 2.012500e-06 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 49 77 - CG_TTR_7 O_TTR_10 1 0.000000e+00 4.662994e-06 ; 0.359519 -4.662994e-06 8.646500e-05 1.038050e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 49 78 - CG_TTR_7 C_TTR_11 1 3.971164e-03 2.219306e-05 ; 0.421260 1.776473e-01 2.133564e-02 4.153500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 49 83 - CG_TTR_7 O1_TTR_11 1 9.879256e-04 1.476941e-06 ; 0.338148 1.652058e-01 1.558321e-02 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 49 84 - CG_TTR_7 O2_TTR_11 1 9.879256e-04 1.476941e-06 ; 0.338148 1.652058e-01 1.558321e-02 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 49 85 - CD1_TTR_7 CD1_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 9.439180e-01 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 50 50 - CD1_TTR_7 CD2_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 9.439180e-01 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 50 51 - CD1_TTR_7 C_TTR_7 1 3.043029e-03 9.525416e-06 ; 0.382469 2.430347e-01 4.298610e-01 6.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 50 52 - CD1_TTR_7 O_TTR_7 1 8.641471e-04 7.677774e-07 ; 0.310057 2.431532e-01 4.312090e-01 1.030000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 50 53 - CD1_TTR_7 N_TTR_8 1 3.289986e-03 1.510280e-05 ; 0.407672 1.791722e-01 7.957300e-02 2.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 50 54 - CD1_TTR_7 CA_TTR_8 1 1.129835e-02 1.362080e-04 ; 0.478848 2.342975e-01 3.412750e-01 3.040000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 50 55 - CD1_TTR_7 CB_TTR_8 1 0.000000e+00 1.211304e-05 ; 0.389288 -1.211304e-05 4.820000e-04 4.690000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 50 56 - CD1_TTR_7 O_TTR_8 1 0.000000e+00 1.900981e-06 ; 0.333617 -1.900981e-06 1.030000e-04 3.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 50 59 - CD1_TTR_7 N_TTR_9 1 3.152154e-03 2.075008e-05 ; 0.432914 1.197113e-01 1.654600e-02 6.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 50 60 - CD1_TTR_7 CA_TTR_9 1 9.364899e-03 1.808744e-04 ; 0.517979 1.212186e-01 1.721800e-02 5.100000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 50 61 - CD1_TTR_7 CB_TTR_9 1 2.224218e-03 1.685211e-05 ; 0.443179 7.339057e-02 4.868000e-03 6.910000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 62 - CD1_TTR_7 CG_TTR_9 1 2.939342e-03 9.601952e-06 ; 0.385199 2.249473e-01 3.766970e-01 9.900000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 63 - CD1_TTR_7 CD_TTR_9 1 1.843494e-03 3.506658e-06 ; 0.351999 2.422869e-01 4.214540e-01 5.080000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 64 - CD1_TTR_7 O_TTR_9 1 0.000000e+00 1.666708e-06 ; 0.329981 -1.666708e-06 9.755250e-05 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 50 66 - CD1_TTR_7 N_TTR_10 1 0.000000e+00 2.895944e-06 ; 0.345527 -2.895944e-06 1.509725e-04 9.423250e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 50 67 - CD1_TTR_7 C_TTR_10 1 0.000000e+00 5.617956e-06 ; 0.365145 -5.617956e-06 4.987000e-05 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 50 77 - CD1_TTR_7 O_TTR_10 1 0.000000e+00 1.571321e-06 ; 0.328364 -1.571321e-06 1.654925e-04 9.401750e-05 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 50 78 - CD1_TTR_7 CA_TTR_11 1 5.348559e-03 3.638007e-05 ; 0.435282 1.965848e-01 3.441908e-02 2.093175e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 50 80 - CD1_TTR_7 C_TTR_11 1 1.583895e-03 3.839511e-06 ; 0.366515 1.633492e-01 1.486946e-02 4.081500e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 50 83 - CD1_TTR_7 O1_TTR_11 1 4.916272e-04 3.954928e-07 ; 0.304965 1.527823e-01 1.138689e-02 8.444000e-05 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 50 84 - CD1_TTR_7 O2_TTR_11 1 4.916272e-04 3.954928e-07 ; 0.304965 1.527823e-01 1.138689e-02 8.444000e-05 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 50 85 - CD2_TTR_7 CD2_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 9.439180e-01 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 51 51 - CD2_TTR_7 C_TTR_7 1 3.043029e-03 9.525416e-06 ; 0.382469 2.430347e-01 4.298610e-01 6.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 51 52 - CD2_TTR_7 O_TTR_7 1 8.641471e-04 7.677774e-07 ; 0.310057 2.431532e-01 4.312090e-01 1.030000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 51 53 - CD2_TTR_7 N_TTR_8 1 3.289986e-03 1.510280e-05 ; 0.407672 1.791722e-01 7.957300e-02 2.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 51 54 - CD2_TTR_7 CA_TTR_8 1 1.129835e-02 1.362080e-04 ; 0.478848 2.342975e-01 3.412750e-01 3.040000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 51 55 - CD2_TTR_7 CB_TTR_8 1 0.000000e+00 1.211304e-05 ; 0.389288 -1.211304e-05 4.820000e-04 4.690000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 51 56 - CD2_TTR_7 O_TTR_8 1 0.000000e+00 1.900981e-06 ; 0.333617 -1.900981e-06 1.030000e-04 3.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 51 59 - CD2_TTR_7 N_TTR_9 1 3.152154e-03 2.075008e-05 ; 0.432914 1.197113e-01 1.654600e-02 6.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 51 60 - CD2_TTR_7 CA_TTR_9 1 9.364899e-03 1.808744e-04 ; 0.517979 1.212186e-01 1.721800e-02 5.100000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 51 61 - CD2_TTR_7 CB_TTR_9 1 2.224218e-03 1.685211e-05 ; 0.443179 7.339057e-02 4.868000e-03 6.910000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 62 - CD2_TTR_7 CG_TTR_9 1 2.939342e-03 9.601952e-06 ; 0.385199 2.249473e-01 3.766970e-01 9.900000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 63 - CD2_TTR_7 CD_TTR_9 1 1.843494e-03 3.506658e-06 ; 0.351999 2.422869e-01 4.214540e-01 5.080000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 64 - CD2_TTR_7 O_TTR_9 1 0.000000e+00 1.666708e-06 ; 0.329981 -1.666708e-06 9.755250e-05 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 51 66 - CD2_TTR_7 N_TTR_10 1 0.000000e+00 2.895944e-06 ; 0.345527 -2.895944e-06 1.509725e-04 9.423250e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 51 67 - CD2_TTR_7 C_TTR_10 1 0.000000e+00 5.617956e-06 ; 0.365145 -5.617956e-06 4.987000e-05 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 51 77 - CD2_TTR_7 O_TTR_10 1 0.000000e+00 1.571321e-06 ; 0.328364 -1.571321e-06 1.654925e-04 9.401750e-05 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 51 78 - CD2_TTR_7 CA_TTR_11 1 5.348559e-03 3.638007e-05 ; 0.435282 1.965848e-01 3.441908e-02 2.093175e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 51 80 - CD2_TTR_7 C_TTR_11 1 1.583895e-03 3.839511e-06 ; 0.366515 1.633492e-01 1.486946e-02 4.081500e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 51 83 - CD2_TTR_7 O1_TTR_11 1 4.916272e-04 3.954928e-07 ; 0.304965 1.527823e-01 1.138689e-02 8.444000e-05 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 51 84 - CD2_TTR_7 O2_TTR_11 1 4.916272e-04 3.954928e-07 ; 0.304965 1.527823e-01 1.138689e-02 8.444000e-05 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 51 85 - C_TTR_7 C_TTR_7 1 6.282910e-03 3.646532e-05 ; 0.423923 2.706335e-01 8.910710e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 52 52 - C_TTR_7 O_TTR_7 1 1.165237e-03 1.234354e-06 ; 0.319279 2.749977e-01 9.999390e-01 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 52 53 - C_TTR_7 N_TTR_8 1 2.524446e-03 5.795584e-06 ; 0.363208 2.749001e-01 9.973640e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 52 54 - C_TTR_7 CA_TTR_8 1 9.915256e-03 8.942178e-05 ; 0.456236 2.748556e-01 9.961930e-01 1.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 52 55 - C_TTR_7 CB_TTR_8 1 8.580849e-03 7.542008e-05 ; 0.454283 2.440695e-01 4.417720e-01 2.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 52 56 - C_TTR_7 OG_TTR_8 1 1.557684e-03 3.731201e-06 ; 0.365787 1.625735e-01 5.132900e-02 1.500000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 52 57 - C_TTR_7 C_TTR_8 1 6.109975e-03 3.867877e-05 ; 0.430103 2.412938e-01 4.105430e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 52 58 - C_TTR_7 O_TTR_8 1 2.927569e-03 1.055508e-05 ; 0.391585 2.029984e-01 1.493050e-01 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 52 59 - C_TTR_7 N_TTR_9 1 0.000000e+00 1.519926e-06 ; 0.327455 -1.519926e-06 6.620000e-04 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 52 60 - C_TTR_7 CA_TTR_9 1 7.549428e-03 1.078465e-04 ; 0.492586 1.321180e-01 2.296200e-02 6.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 52 61 - C_TTR_7 CB_TTR_9 1 0.000000e+00 6.772830e-06 ; 0.370878 -6.772830e-06 1.460000e-04 2.500000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 52 62 - C_TTR_7 CD_TTR_9 1 5.299596e-03 4.883463e-05 ; 0.457876 1.437797e-01 3.124500e-02 5.000000e-06 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 52 64 - C_TTR_7 CE1_TTR_10 1 1.171581e-03 4.342143e-06 ; 0.393389 7.902786e-02 1.768152e-03 1.367900e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 73 - C_TTR_7 CE2_TTR_10 1 1.171581e-03 4.342143e-06 ; 0.393389 7.902786e-02 1.768152e-03 1.367900e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 74 - C_TTR_7 CZ_TTR_10 1 1.543132e-03 7.133548e-06 ; 0.408147 8.345277e-02 1.977192e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 75 - C_TTR_7 OH_TTR_10 1 6.544086e-04 1.317137e-06 ; 0.355329 8.128439e-02 1.871835e-03 1.630250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 52 76 - C_TTR_7 N_TTR_11 1 0.000000e+00 1.824700e-06 ; 0.332480 -1.824700e-06 4.179750e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 52 79 - C_TTR_7 CA_TTR_11 1 7.943774e-03 9.803915e-05 ; 0.480724 1.609141e-01 1.398263e-02 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 52 80 - C_TTR_7 CB_TTR_11 1 4.032852e-03 1.858833e-05 ; 0.407948 2.187380e-01 6.022260e-02 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 52 81 - C_TTR_7 OG_TTR_11 1 1.061647e-03 1.382013e-06 ; 0.330437 2.038863e-01 4.138814e-02 2.840250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 52 82 - C_TTR_7 C_TTR_11 1 2.138421e-03 1.003434e-05 ; 0.409166 1.139299e-01 4.268742e-03 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 83 - C_TTR_7 O1_TTR_11 1 6.535415e-04 9.077622e-07 ; 0.334028 1.176289e-01 4.686712e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 52 84 - C_TTR_7 O2_TTR_11 1 6.535415e-04 9.077622e-07 ; 0.334028 1.176289e-01 4.686712e-03 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 52 85 - O_TTR_7 O_TTR_7 1 6.548130e-03 3.947799e-05 ; 0.426618 2.715311e-01 9.124490e-01 9.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 53 53 - O_TTR_7 N_TTR_8 1 2.737957e-04 6.814929e-08 ; 0.250807 2.749994e-01 9.999850e-01 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 53 54 - O_TTR_7 CA_TTR_8 1 1.909437e-03 3.314594e-06 ; 0.346674 2.749923e-01 9.997970e-01 1.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 53 55 - O_TTR_7 CB_TTR_8 1 3.120086e-03 8.953096e-06 ; 0.376965 2.718315e-01 9.197170e-01 3.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 53 56 - O_TTR_7 OG_TTR_8 1 3.711384e-04 1.888258e-07 ; 0.282545 1.823688e-01 8.658300e-02 2.600000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 53 57 - O_TTR_7 C_TTR_8 1 2.134925e-03 4.176571e-06 ; 0.353649 2.728256e-01 9.441870e-01 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 53 58 - O_TTR_7 O_TTR_8 1 1.902683e-03 3.292289e-06 ; 0.346488 2.749000e-01 9.973610e-01 1.000000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 53 59 - O_TTR_7 N_TTR_9 1 1.720157e-03 4.209753e-06 ; 0.367097 1.757194e-01 7.263700e-02 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 53 60 - O_TTR_7 CA_TTR_9 1 5.751850e-03 4.293200e-05 ; 0.442075 1.926522e-01 1.136040e-01 1.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 53 61 - O_TTR_7 CG_TTR_9 1 9.832158e-04 2.664972e-06 ; 0.373400 9.068700e-02 7.687000e-03 7.000000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 53 63 - O_TTR_7 CD_TTR_9 1 2.900838e-03 9.889153e-06 ; 0.387947 2.127295e-01 1.930630e-01 6.000000e-06 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 53 64 - O_TTR_7 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 53 66 - O_TTR_7 CD1_TTR_10 1 0.000000e+00 1.112146e-06 ; 0.319041 -1.112146e-06 1.357000e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 53 71 - O_TTR_7 CD2_TTR_10 1 0.000000e+00 1.112146e-06 ; 0.319041 -1.112146e-06 1.357000e-05 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 53 72 - O_TTR_7 CE1_TTR_10 1 0.000000e+00 8.631193e-07 ; 0.312372 -8.631193e-07 1.669050e-04 4.760500e-05 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 53 73 - O_TTR_7 CE2_TTR_10 1 0.000000e+00 8.631193e-07 ; 0.312372 -8.631193e-07 1.669050e-04 4.760500e-05 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 53 74 - O_TTR_7 CZ_TTR_10 1 0.000000e+00 8.465229e-07 ; 0.311867 -8.465229e-07 1.972900e-04 1.002425e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 53 75 - O_TTR_7 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 53 78 - O_TTR_7 CA_TTR_11 1 0.000000e+00 4.975835e-06 ; 0.361470 -4.975835e-06 4.615750e-05 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 53 80 - O_TTR_7 CB_TTR_11 1 1.169212e-03 4.677437e-06 ; 0.398430 7.306651e-02 1.521037e-03 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 53 81 - O_TTR_7 OG_TTR_11 1 3.351149e-04 3.328009e-07 ; 0.315863 8.436122e-02 2.023075e-03 3.977250e-05 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 53 82 - O_TTR_7 O1_TTR_11 1 1.184996e-03 3.752771e-06 ; 0.383212 9.354530e-02 2.551152e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 53 84 - O_TTR_7 O2_TTR_11 1 1.184996e-03 3.752771e-06 ; 0.383212 9.354530e-02 2.551152e-03 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 53 85 - N_TTR_8 N_TTR_8 1 2.593603e-03 9.968016e-06 ; 0.395777 1.687090e-01 6.035900e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 54 54 - N_TTR_8 CA_TTR_8 1 4.774885e-03 2.072746e-05 ; 0.403891 2.749918e-01 9.997830e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 54 55 - N_TTR_8 CB_TTR_8 1 4.863320e-03 2.279206e-05 ; 0.409080 2.594311e-01 6.628430e-01 1.300000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 54 56 - N_TTR_8 OG_TTR_8 1 5.190201e-04 2.919227e-07 ; 0.287308 2.306962e-01 3.103090e-01 9.000000e-06 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 54 57 - N_TTR_8 C_TTR_8 1 2.452354e-03 1.298026e-05 ; 0.417462 1.158305e-01 1.493400e-02 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 54 58 - N_TTR_8 O_TTR_8 1 2.197506e-03 6.375819e-06 ; 0.377660 1.893496e-01 1.041140e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 54 59 - N_TTR_8 N_TTR_9 1 0.000000e+00 1.664844e-06 ; 0.329950 -1.664844e-06 1.000000e-06 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 54 60 - N_TTR_8 CA_TTR_9 1 4.297503e-03 4.755405e-05 ; 0.472058 9.709235e-02 9.104000e-03 5.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 54 61 - N_TTR_8 CD_TTR_9 1 5.414554e-03 2.834426e-05 ; 0.416694 2.585832e-01 6.481630e-01 3.000000e-06 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 54 64 - N_TTR_8 C_TTR_9 1 0.000000e+00 1.924763e-06 ; 0.333963 -1.924763e-06 2.404500e-05 1.128425e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 65 - N_TTR_8 O_TTR_9 1 0.000000e+00 6.190942e-07 ; 0.303841 -6.190942e-07 2.145000e-05 1.774450e-04 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 54 66 - N_TTR_8 N_TTR_10 1 0.000000e+00 1.286054e-06 ; 0.322927 -1.286054e-06 4.812500e-06 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 54 67 - N_TTR_8 CA_TTR_10 1 0.000000e+00 1.015495e-05 ; 0.383610 -1.015495e-05 1.406500e-05 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 54 68 - N_TTR_8 CB_TTR_10 1 0.000000e+00 4.558959e-06 ; 0.358844 -4.558959e-06 3.247750e-05 7.992500e-06 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 54 69 - N_TTR_8 CG_TTR_10 1 0.000000e+00 1.863389e-06 ; 0.333062 -1.863389e-06 3.375250e-05 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 70 - N_TTR_8 CD1_TTR_10 1 8.094730e-04 2.206989e-06 ; 0.373766 7.422404e-02 1.566155e-03 1.008500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 71 - N_TTR_8 CD2_TTR_10 1 8.094730e-04 2.206989e-06 ; 0.373766 7.422404e-02 1.566155e-03 1.008500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 72 - N_TTR_8 N_TTR_11 1 1.560368e-03 5.203776e-06 ; 0.386529 1.169702e-01 4.609392e-03 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 54 79 - N_TTR_8 CA_TTR_11 1 5.831806e-03 3.885185e-05 ; 0.433779 2.188439e-01 6.038381e-02 5.365750e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 54 80 - N_TTR_8 C_TTR_11 1 1.207149e-03 2.464130e-06 ; 0.356164 1.478420e-01 1.005132e-02 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 83 - N_TTR_8 O1_TTR_11 1 2.010330e-04 7.527588e-08 ; 0.268471 1.342205e-01 7.125777e-03 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 54 84 - N_TTR_8 O2_TTR_11 1 2.010330e-04 7.527588e-08 ; 0.268471 1.342205e-01 7.125777e-03 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 54 85 - CA_TTR_8 CA_TTR_8 1 6.289236e-03 3.595864e-05 ; 0.422864 2.749998e-01 9.999960e-01 2.100000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 55 - CA_TTR_8 CB_TTR_8 1 6.904936e-03 4.334634e-05 ; 0.429502 2.749836e-01 9.995680e-01 1.110000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 55 56 - CA_TTR_8 OG_TTR_8 1 2.790760e-03 7.182705e-06 ; 0.370192 2.710797e-01 9.016350e-01 7.000000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 55 57 - CA_TTR_8 C_TTR_8 1 3.276188e-03 9.757673e-06 ; 0.379312 2.749991e-01 9.999760e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 58 - CA_TTR_8 O_TTR_8 1 7.776413e-04 5.497509e-07 ; 0.298468 2.750000e-01 1.000000e+00 6.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 55 59 - CA_TTR_8 N_TTR_9 1 7.153085e-03 4.703462e-05 ; 0.432833 2.719626e-01 9.229070e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 55 60 - CA_TTR_8 CA_TTR_9 1 1.045822e-02 9.943539e-05 ; 0.460271 2.749888e-01 9.997030e-01 8.900000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 61 - CA_TTR_8 CB_TTR_9 1 1.408710e-02 2.119246e-04 ; 0.496852 2.341001e-01 3.395000e-01 1.540000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 62 - CA_TTR_8 CG_TTR_9 1 1.872470e-02 3.594613e-04 ; 0.517455 2.438471e-01 4.391840e-01 2.360000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 63 - CA_TTR_8 CD_TTR_9 1 1.108040e-02 1.116377e-04 ; 0.464739 2.749415e-01 9.984570e-01 8.200000e-05 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 64 - CA_TTR_8 C_TTR_9 1 8.734950e-03 1.257098e-04 ; 0.493194 1.517370e-01 3.855300e-02 1.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 65 - CA_TTR_8 O_TTR_9 1 0.000000e+00 5.217462e-06 ; 0.362901 -5.217462e-06 1.090000e-04 3.600000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 55 66 - CA_TTR_8 CA_TTR_10 1 0.000000e+00 7.467786e-05 ; 0.453001 -7.467786e-05 2.550000e-04 1.880000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 68 - CA_TTR_8 CD1_TTR_10 1 9.435512e-03 8.802564e-05 ; 0.458818 2.528493e-01 5.570710e-01 1.890000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 71 - CA_TTR_8 CD2_TTR_10 1 9.435512e-03 8.802564e-05 ; 0.458818 2.528493e-01 5.570710e-01 1.890000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 72 - CA_TTR_8 CE1_TTR_10 1 7.506325e-03 5.989695e-05 ; 0.447023 2.351744e-01 3.492710e-01 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 73 - CA_TTR_8 CE2_TTR_10 1 7.506325e-03 5.989695e-05 ; 0.447023 2.351744e-01 3.492710e-01 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 74 - CA_TTR_8 CZ_TTR_10 1 6.563953e-03 8.655474e-05 ; 0.486057 1.244457e-01 1.875000e-02 3.880000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 75 - CB_TTR_8 CB_TTR_8 1 4.634164e-03 1.954054e-05 ; 0.401940 2.747555e-01 9.935620e-01 1.280000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 56 56 - CB_TTR_8 OG_TTR_8 1 1.370612e-03 1.719493e-06 ; 0.328408 2.731296e-01 9.517990e-01 1.290000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 56 57 - CB_TTR_8 C_TTR_8 1 4.514541e-03 1.862221e-05 ; 0.400470 2.736124e-01 9.640140e-01 1.600000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 58 - CB_TTR_8 O_TTR_8 1 9.349342e-04 7.949666e-07 ; 0.307795 2.748864e-01 9.970040e-01 9.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 56 59 - CB_TTR_8 N_TTR_9 1 4.180240e-03 2.539992e-05 ; 0.427174 1.719928e-01 6.582800e-02 1.500000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 56 60 - CB_TTR_8 CA_TTR_9 1 1.579097e-02 2.462858e-04 ; 0.499849 2.531153e-01 5.609990e-01 2.150000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 56 61 - CB_TTR_8 CG_TTR_9 1 0.000000e+00 1.560309e-05 ; 0.397589 -1.560309e-05 2.370000e-04 4.300000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 56 63 - CB_TTR_8 CD_TTR_9 1 1.205001e-02 1.634508e-04 ; 0.488352 2.220893e-01 2.472090e-01 2.010000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 56 64 - CB_TTR_8 C_TTR_9 1 0.000000e+00 7.392989e-06 ; 0.373596 -7.392989e-06 2.080000e-04 6.800000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 65 - CB_TTR_8 CA_TTR_10 1 0.000000e+00 6.051083e-05 ; 0.445129 -6.051083e-05 1.000000e-06 4.380000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 56 68 - CB_TTR_8 CB_TTR_10 1 0.000000e+00 1.714485e-05 ; 0.400723 -1.714485e-05 3.140000e-04 5.180000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 56 69 - CB_TTR_8 CD1_TTR_10 1 5.326924e-03 2.803934e-05 ; 0.417076 2.530027e-01 5.593330e-01 3.780000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 71 - CB_TTR_8 CD2_TTR_10 1 5.326924e-03 2.803934e-05 ; 0.417076 2.530027e-01 5.593330e-01 3.780000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 72 - CB_TTR_8 CE1_TTR_10 1 3.188304e-03 1.054745e-05 ; 0.386009 2.409417e-01 4.067420e-01 5.950000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 73 - CB_TTR_8 CE2_TTR_10 1 3.188304e-03 1.054745e-05 ; 0.386009 2.409417e-01 4.067420e-01 5.950000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 74 - CB_TTR_8 CZ_TTR_10 1 6.966268e-03 5.788618e-05 ; 0.450052 2.095876e-01 1.776880e-01 6.520000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 75 - CB_TTR_8 OH_TTR_10 1 1.480724e-03 4.463287e-06 ; 0.380070 1.228099e-01 2.132400e-02 8.320000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 56 76 - OG_TTR_8 OG_TTR_8 1 2.654115e-04 7.571964e-08 ; 0.256575 2.325793e-01 3.261330e-01 5.300000e-05 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 57 57 - OG_TTR_8 C_TTR_8 1 1.738064e-03 3.096205e-06 ; 0.348172 2.439168e-01 4.399940e-01 2.200000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 58 - OG_TTR_8 O_TTR_8 1 2.616700e-04 6.561013e-08 ; 0.251113 2.609018e-01 6.890970e-01 1.300000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 57 59 - OG_TTR_8 CA_TTR_9 1 5.113636e-03 3.542086e-05 ; 0.436605 1.845612e-01 9.174500e-02 1.300000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 57 61 - OG_TTR_8 CB_TTR_9 1 0.000000e+00 3.521070e-06 ; 0.351201 -3.521070e-06 2.900000e-05 2.110000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 57 62 - OG_TTR_8 C_TTR_9 1 0.000000e+00 1.415490e-06 ; 0.325518 -1.415490e-06 1.230000e-04 4.800000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 65 - OG_TTR_8 N_TTR_10 1 0.000000e+00 8.359543e-07 ; 0.311541 -8.359543e-07 1.050000e-04 3.600000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 57 67 - OG_TTR_8 CA_TTR_10 1 0.000000e+00 8.336803e-06 ; 0.377355 -8.336803e-06 2.600000e-05 3.290000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 57 68 - OG_TTR_8 CB_TTR_10 1 0.000000e+00 3.408918e-06 ; 0.350255 -3.408918e-06 1.370000e-04 3.940000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 57 69 - OG_TTR_8 CD1_TTR_10 1 1.011732e-03 1.344044e-06 ; 0.331557 1.903957e-01 1.070310e-01 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 71 - OG_TTR_8 CD2_TTR_10 1 1.011732e-03 1.344044e-06 ; 0.331557 1.903957e-01 1.070310e-01 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 72 - OG_TTR_8 CE1_TTR_10 1 9.653382e-04 9.903804e-07 ; 0.317580 2.352323e-01 3.498060e-01 3.950000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 73 - OG_TTR_8 CE2_TTR_10 1 9.653382e-04 9.903804e-07 ; 0.317580 2.352323e-01 3.498060e-01 3.950000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 74 - OG_TTR_8 CZ_TTR_10 1 1.171209e-03 2.038060e-06 ; 0.346814 1.682641e-01 5.965400e-02 4.990000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 75 - OG_TTR_8 OH_TTR_10 1 1.440287e-04 4.827434e-08 ; 0.263559 1.074290e-01 1.196200e-02 6.370000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 57 76 - C_TTR_8 C_TTR_8 1 5.740813e-03 3.055018e-05 ; 0.417837 2.696951e-01 8.692560e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 58 - C_TTR_8 O_TTR_8 1 1.481292e-03 1.996529e-06 ; 0.332358 2.747549e-01 9.935470e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 58 59 - C_TTR_8 N_TTR_9 1 4.157924e-03 1.630207e-05 ; 0.397095 2.651249e-01 7.704120e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 58 60 - C_TTR_8 CA_TTR_9 1 9.839396e-03 8.823664e-05 ; 0.455806 2.743013e-01 9.817150e-01 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 58 61 - C_TTR_8 CB_TTR_9 1 6.582117e-03 5.576021e-05 ; 0.451502 1.942436e-01 1.184810e-01 1.500000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 62 - C_TTR_8 CG_TTR_9 1 6.749481e-03 4.269368e-05 ; 0.430047 2.667578e-01 8.043680e-01 2.400000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 63 - C_TTR_8 CD_TTR_9 1 2.456396e-03 5.487790e-06 ; 0.361562 2.748776e-01 9.967710e-01 7.000000e-06 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 64 - C_TTR_8 C_TTR_9 1 2.639578e-03 1.814912e-05 ; 0.436067 9.597395e-02 8.839000e-03 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 65 - C_TTR_8 O_TTR_9 1 2.929569e-03 9.695005e-06 ; 0.386033 2.213093e-01 2.421680e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 58 66 - C_TTR_8 N_TTR_10 1 0.000000e+00 2.412342e-06 ; 0.340306 -2.412342e-06 9.000000e-06 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 58 67 - C_TTR_8 CB_TTR_10 1 0.000000e+00 8.462669e-06 ; 0.377826 -8.462669e-06 6.100000e-05 1.500000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 58 69 - C_TTR_8 CD1_TTR_10 1 4.041617e-03 2.214984e-05 ; 0.419890 1.843655e-01 9.127200e-02 5.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 71 - C_TTR_8 CD2_TTR_10 1 4.041617e-03 2.214984e-05 ; 0.419890 1.843655e-01 9.127200e-02 5.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 72 - C_TTR_8 CE1_TTR_10 1 3.207770e-03 1.718230e-05 ; 0.418292 1.497150e-01 3.654800e-02 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 73 - C_TTR_8 CE2_TTR_10 1 3.207770e-03 1.718230e-05 ; 0.418292 1.497150e-01 3.654800e-02 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 74 - C_TTR_8 CZ_TTR_10 1 0.000000e+00 3.302283e-06 ; 0.349329 -3.302283e-06 9.800000e-05 6.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 75 - C_TTR_8 OH_TTR_10 1 0.000000e+00 1.622339e-06 ; 0.329239 -1.622339e-06 3.300000e-05 3.400000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 58 76 - O_TTR_8 O_TTR_8 1 4.981997e-03 2.286104e-05 ; 0.407645 2.714257e-01 9.099130e-01 0.000000e+00 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 59 59 - O_TTR_8 N_TTR_9 1 1.160080e-03 1.234456e-06 ; 0.319520 2.725462e-01 9.372450e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 59 60 - O_TTR_8 CA_TTR_9 1 5.333149e-03 2.628852e-05 ; 0.412538 2.704839e-01 8.875560e-01 1.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 59 61 - O_TTR_8 CB_TTR_9 1 3.410828e-03 1.582000e-05 ; 0.408374 1.838455e-01 9.002700e-02 1.800000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 62 - O_TTR_8 CG_TTR_9 1 3.482741e-03 1.181136e-05 ; 0.387611 2.567334e-01 6.172560e-01 2.100000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 63 - O_TTR_8 CD_TTR_9 1 9.881173e-04 8.896720e-07 ; 0.310745 2.743640e-01 9.833420e-01 6.000000e-06 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 64 - O_TTR_8 C_TTR_9 1 2.784063e-03 8.351840e-06 ; 0.379767 2.320150e-01 3.213080e-01 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 65 - O_TTR_8 O_TTR_9 1 1.174831e-03 1.255034e-06 ; 0.319728 2.749383e-01 9.983720e-01 8.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 59 66 - O_TTR_8 CA_TTR_10 1 0.000000e+00 5.238842e-06 ; 0.363025 -5.238842e-06 1.050000e-04 0.000000e+00 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 59 68 - O_TTR_8 CG_TTR_10 1 0.000000e+00 1.389646e-06 ; 0.325019 -1.389646e-06 5.000000e-06 6.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 70 - O_TTR_8 CD1_TTR_10 1 1.464875e-03 3.169854e-06 ; 0.359644 1.692396e-01 6.121100e-02 1.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 71 - O_TTR_8 CD2_TTR_10 1 1.464875e-03 3.169854e-06 ; 0.359644 1.692396e-01 6.121100e-02 1.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 72 - O_TTR_8 CE1_TTR_10 1 8.452569e-04 1.074801e-06 ; 0.329147 1.661841e-01 5.646500e-02 2.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 73 - O_TTR_8 CE2_TTR_10 1 8.452569e-04 1.074801e-06 ; 0.329147 1.661841e-01 5.646500e-02 2.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 74 - O_TTR_8 OH_TTR_10 1 0.000000e+00 3.932325e-07 ; 0.292564 -3.932325e-07 3.860000e-04 4.500000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 59 76 - O_TTR_8 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 59 78 - O_TTR_8 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 59 84 - O_TTR_8 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 59 85 - N_TTR_9 N_TTR_9 1 2.708103e-03 9.883716e-06 ; 0.392382 1.855027e-01 9.405500e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 60 60 - N_TTR_9 CA_TTR_9 1 3.991459e-03 1.448500e-05 ; 0.392011 2.749698e-01 9.992020e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 60 61 - N_TTR_9 CB_TTR_9 1 5.370895e-03 2.867060e-05 ; 0.418053 2.515339e-01 5.380490e-01 1.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 62 - N_TTR_9 CG_TTR_9 1 4.461602e-03 1.840507e-05 ; 0.400474 2.703859e-01 8.852630e-01 1.700000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 63 - N_TTR_9 CD_TTR_9 1 2.546865e-03 5.899656e-06 ; 0.363750 2.748686e-01 9.965360e-01 0.000000e+00 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 64 - N_TTR_9 C_TTR_9 1 0.000000e+00 1.549181e-06 ; 0.327976 -1.549181e-06 5.750000e-04 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 60 65 - N_TTR_9 O_TTR_9 1 2.105417e-03 5.992153e-06 ; 0.376450 1.849410e-01 9.267000e-02 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 60 66 - N_TTR_9 N_TTR_10 1 0.000000e+00 9.321791e-07 ; 0.314382 -9.321791e-07 4.370000e-04 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 60 67 - N_TTR_9 CA_TTR_10 1 0.000000e+00 1.109361e-05 ; 0.386447 -1.109361e-05 2.400000e-05 4.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 60 68 - N_TTR_9 CB_TTR_10 1 0.000000e+00 4.731850e-06 ; 0.359959 -4.731850e-06 8.700000e-05 8.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 60 69 - N_TTR_9 CD1_TTR_10 1 1.906421e-03 8.004515e-06 ; 0.401655 1.135122e-01 1.404700e-02 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 60 71 - N_TTR_9 CD2_TTR_10 1 1.906421e-03 8.004515e-06 ; 0.401655 1.135122e-01 1.404700e-02 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 60 72 - N_TTR_9 CZ_TTR_10 1 2.032231e-03 8.757992e-06 ; 0.403403 1.178912e-01 4.717857e-03 3.763250e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 60 75 - CA_TTR_9 CA_TTR_9 1 6.761677e-03 4.156410e-05 ; 0.428000 2.749986e-01 9.999630e-01 7.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 61 61 - CA_TTR_9 CB_TTR_9 1 5.250315e-03 2.506125e-05 ; 0.410333 2.749843e-01 9.995860e-01 2.030000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 62 - CA_TTR_9 CG_TTR_9 1 2.212512e-03 4.450204e-06 ; 0.355290 2.749991e-01 9.999750e-01 3.290000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 63 - CA_TTR_9 CD_TTR_9 1 1.952966e-03 3.467353e-06 ; 0.347977 2.749991e-01 9.999760e-01 1.600000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 64 - CA_TTR_9 C_TTR_9 1 5.409951e-03 2.660909e-05 ; 0.412388 2.749771e-01 9.993950e-01 2.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 65 - CA_TTR_9 O_TTR_9 1 9.102115e-04 7.531731e-07 ; 0.306402 2.749982e-01 9.999520e-01 4.700000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 61 66 - CA_TTR_9 N_TTR_10 1 9.127380e-03 7.618417e-05 ; 0.450388 2.733805e-01 9.581260e-01 9.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 61 67 - CA_TTR_9 CA_TTR_10 1 2.886312e-02 7.576347e-04 ; 0.545154 2.748949e-01 9.972280e-01 1.250000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 61 68 - CA_TTR_9 CB_TTR_10 1 2.105934e-02 4.547342e-04 ; 0.527698 2.438215e-01 4.388880e-01 2.220000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 61 69 - CA_TTR_9 CD1_TTR_10 1 1.052146e-02 1.291131e-04 ; 0.480267 2.143493e-01 2.015020e-01 1.780000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 71 - CA_TTR_9 CD2_TTR_10 1 1.052146e-02 1.291131e-04 ; 0.480267 2.143493e-01 2.015020e-01 1.780000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 72 - CA_TTR_9 CE1_TTR_10 1 4.941824e-03 5.779610e-05 ; 0.476433 1.056370e-01 1.140900e-02 2.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 73 - CA_TTR_9 CE2_TTR_10 1 4.941824e-03 5.779610e-05 ; 0.476433 1.056370e-01 1.140900e-02 2.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 74 - CA_TTR_9 CZ_TTR_10 1 0.000000e+00 1.540624e-05 ; 0.397168 -1.540624e-05 1.890000e-04 2.350000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 75 - CA_TTR_9 O_TTR_10 1 4.026741e-03 3.387362e-05 ; 0.450974 1.196701e-01 1.652800e-02 8.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 61 78 - CA_TTR_9 OG_TTR_11 1 0.000000e+00 9.174534e-06 ; 0.380378 -9.174534e-06 9.000000e-06 3.330000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 61 82 - CB_TTR_9 CB_TTR_9 1 3.861066e-03 1.361551e-05 ; 0.390141 2.737287e-01 9.669800e-01 1.730000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 62 - CB_TTR_9 CG_TTR_9 1 2.051072e-03 3.825118e-06 ; 0.350841 2.749520e-01 9.987330e-01 4.140000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 63 - CB_TTR_9 CD_TTR_9 1 2.883350e-03 7.558683e-06 ; 0.371328 2.749721e-01 9.992630e-01 2.680000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 64 - CB_TTR_9 C_TTR_9 1 7.749429e-03 5.759624e-05 ; 0.441761 2.606665e-01 6.848280e-01 5.300000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 62 65 - CB_TTR_9 O_TTR_9 1 2.207113e-03 4.480513e-06 ; 0.355837 2.718075e-01 9.191340e-01 8.900000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 62 66 - CB_TTR_9 N_TTR_10 1 4.839913e-03 2.632122e-05 ; 0.419351 2.224893e-01 2.498350e-01 1.800000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 62 67 - CB_TTR_9 CA_TTR_10 1 1.582464e-02 3.051686e-04 ; 0.517846 2.051482e-01 1.580280e-01 2.660000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 62 68 - CB_TTR_9 CB_TTR_10 1 0.000000e+00 1.538030e-05 ; 0.397113 -1.538030e-05 2.670000e-04 3.600000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 62 69 - CB_TTR_9 CD1_TTR_10 1 0.000000e+00 8.828797e-06 ; 0.379162 -8.828797e-06 1.000000e-05 3.840000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 62 71 - CB_TTR_9 CD2_TTR_10 1 0.000000e+00 8.828797e-06 ; 0.379162 -8.828797e-06 1.000000e-05 3.840000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 62 72 - CB_TTR_9 C_TTR_10 1 0.000000e+00 6.190480e-06 ; 0.368109 -6.190480e-06 3.120000e-04 9.500000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 62 77 - CB_TTR_9 OG_TTR_11 1 0.000000e+00 3.293339e-06 ; 0.349250 -3.293339e-06 5.700000e-05 3.990000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 62 82 - CG_TTR_9 CG_TTR_9 1 4.146351e-03 1.571935e-05 ; 0.394877 2.734247e-01 9.592450e-01 3.160000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 63 63 - CG_TTR_9 CD_TTR_9 1 5.929634e-03 3.208959e-05 ; 0.419008 2.739250e-01 9.720060e-01 2.720000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 63 64 - CG_TTR_9 C_TTR_9 1 8.188466e-03 6.410454e-05 ; 0.445603 2.614907e-01 6.999000e-01 8.400000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 65 - CG_TTR_9 N_TTR_10 1 6.164169e-03 4.063379e-05 ; 0.433014 2.337770e-01 3.366150e-01 3.800000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 63 67 - CG_TTR_9 CA_TTR_10 1 1.386207e-02 3.016292e-04 ; 0.528373 1.592659e-01 4.703500e-02 4.350000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 63 68 - CG_TTR_9 CB_TTR_10 1 0.000000e+00 1.721601e-05 ; 0.400862 -1.721601e-05 1.000000e-04 5.360000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 63 69 - CG_TTR_9 CD1_TTR_10 1 0.000000e+00 7.110488e-06 ; 0.372385 -7.110488e-06 9.400000e-05 6.030000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 71 - CG_TTR_9 CD2_TTR_10 1 0.000000e+00 7.110488e-06 ; 0.372385 -7.110488e-06 9.400000e-05 6.030000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 72 - CG_TTR_9 O_TTR_10 1 0.000000e+00 3.033197e-06 ; 0.346863 -3.033197e-06 4.000000e-06 1.910000e-04 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 63 78 - CD_TTR_9 CD_TTR_9 1 6.285525e-03 3.599880e-05 ; 0.422984 2.743691e-01 9.834730e-01 7.300000e-05 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 64 64 - CD_TTR_9 C_TTR_9 1 8.945080e-03 7.499814e-05 ; 0.450724 2.667215e-01 8.035960e-01 2.700000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 65 - CD_TTR_9 O_TTR_9 1 0.000000e+00 2.628527e-06 ; 0.342749 -2.628527e-06 2.100000e-05 6.100000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 64 66 - CD_TTR_9 N_TTR_10 1 5.819214e-03 4.054271e-05 ; 0.437027 2.088122e-01 1.740860e-01 9.000000e-06 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 64 67 - CD_TTR_9 CA_TTR_10 1 9.186292e-03 1.953130e-04 ; 0.526339 1.080163e-01 1.214900e-02 1.980000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 64 68 - CD_TTR_9 CG_TTR_10 1 0.000000e+00 6.916859e-06 ; 0.371529 -6.916859e-06 1.210000e-04 1.790000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 70 - CD_TTR_9 CD1_TTR_10 1 2.944431e-03 2.198983e-05 ; 0.442117 9.856462e-02 9.465000e-03 3.870000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 71 - CD_TTR_9 CD2_TTR_10 1 2.944431e-03 2.198983e-05 ; 0.442117 9.856462e-02 9.465000e-03 3.870000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 72 - C_TTR_9 C_TTR_9 1 6.359310e-03 3.783939e-05 ; 0.425686 2.671874e-01 8.135450e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 65 - C_TTR_9 O_TTR_9 1 1.267338e-03 1.460284e-06 ; 0.323786 2.749716e-01 9.992490e-01 5.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 65 66 - C_TTR_9 N_TTR_10 1 2.468296e-03 5.539696e-06 ; 0.361839 2.749467e-01 9.985920e-01 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 65 67 - C_TTR_9 CA_TTR_10 1 7.967361e-03 5.771240e-05 ; 0.439871 2.749792e-01 9.994520e-01 1.600000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 65 68 - C_TTR_9 CB_TTR_10 1 6.459992e-03 3.811334e-05 ; 0.425083 2.737329e-01 9.670870e-01 2.400000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 65 69 - C_TTR_9 CG_TTR_10 1 4.519675e-03 2.970157e-05 ; 0.432791 1.719393e-01 6.573500e-02 3.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 70 - C_TTR_9 CD1_TTR_10 1 3.676372e-03 1.453827e-05 ; 0.397663 2.324161e-01 3.247300e-01 2.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 71 - C_TTR_9 CD2_TTR_10 1 3.676372e-03 1.453827e-05 ; 0.397663 2.324161e-01 3.247300e-01 2.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 72 - C_TTR_9 CE1_TTR_10 1 2.024122e-03 1.078351e-05 ; 0.417914 9.498453e-02 8.611000e-03 3.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 73 - C_TTR_9 CE2_TTR_10 1 2.024122e-03 1.078351e-05 ; 0.417914 9.498453e-02 8.611000e-03 3.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 74 - C_TTR_9 C_TTR_10 1 5.819575e-03 3.799340e-05 ; 0.432318 2.228508e-01 2.522320e-01 6.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 77 - C_TTR_9 O_TTR_10 1 3.019848e-03 8.682927e-06 ; 0.377092 2.625693e-01 7.201260e-01 1.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 65 78 - O_TTR_9 O_TTR_9 1 6.726216e-03 4.209635e-05 ; 0.429285 2.686811e-01 8.462850e-01 3.600000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 66 66 - O_TTR_9 N_TTR_10 1 2.700244e-04 6.628486e-08 ; 0.250228 2.749993e-01 9.999810e-01 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 66 67 - O_TTR_9 CA_TTR_10 1 1.529845e-03 2.127661e-06 ; 0.334099 2.749999e-01 9.999980e-01 2.500000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 66 68 - O_TTR_9 CB_TTR_10 1 1.413924e-03 1.818376e-06 ; 0.329769 2.748580e-01 9.962570e-01 4.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 66 69 - O_TTR_9 CG_TTR_10 1 2.563964e-03 6.313832e-06 ; 0.367477 2.602980e-01 6.781950e-01 2.000000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 70 - O_TTR_9 CD1_TTR_10 1 9.368888e-04 9.103226e-07 ; 0.314715 2.410576e-01 4.079890e-01 4.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 71 - O_TTR_9 CD2_TTR_10 1 9.368888e-04 9.103226e-07 ; 0.314715 2.410576e-01 4.079890e-01 4.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 72 - O_TTR_9 CE1_TTR_10 1 1.292923e-03 2.626295e-06 ; 0.355873 1.591264e-01 4.686200e-02 8.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 73 - O_TTR_9 CE2_TTR_10 1 1.292923e-03 2.626295e-06 ; 0.355873 1.591264e-01 4.686200e-02 8.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 74 - O_TTR_9 CZ_TTR_10 1 0.000000e+00 1.185656e-06 ; 0.320747 -1.185656e-06 3.000000e-05 7.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 75 - O_TTR_9 C_TTR_10 1 2.413942e-03 5.329079e-06 ; 0.360845 2.733641e-01 9.577120e-01 1.900000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 77 - O_TTR_9 O_TTR_10 1 9.065392e-04 7.471034e-07 ; 0.306196 2.749998e-01 9.999960e-01 9.500000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 66 78 - O_TTR_9 N_TTR_11 1 0.000000e+00 6.707912e-07 ; 0.305878 -6.707912e-07 3.900000e-05 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 66 79 - O_TTR_9 CA_TTR_11 1 0.000000e+00 6.875532e-06 ; 0.371343 -6.875532e-06 6.000000e-06 6.800000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 66 80 - O_TTR_9 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 66 84 - O_TTR_9 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000e+00 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 66 85 - N_TTR_10 N_TTR_10 1 1.934647e-03 7.610877e-06 ; 0.397319 1.229443e-01 1.802100e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 67 67 - N_TTR_10 CA_TTR_10 1 6.508518e-03 3.851857e-05 ; 0.425303 2.749376e-01 9.983520e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 67 68 - N_TTR_10 CB_TTR_10 1 6.755057e-03 4.414439e-05 ; 0.432389 2.584179e-01 6.453380e-01 9.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 67 69 - N_TTR_10 CD1_TTR_10 1 2.348369e-03 7.390501e-06 ; 0.382811 1.865515e-01 9.669700e-02 5.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 71 - N_TTR_10 CD2_TTR_10 1 2.348369e-03 7.390501e-06 ; 0.382811 1.865515e-01 9.669700e-02 5.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 72 - N_TTR_10 CE1_TTR_10 1 9.599626e-04 2.880132e-06 ; 0.379775 7.999010e-02 5.795000e-03 7.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 73 - N_TTR_10 CE2_TTR_10 1 9.599626e-04 2.880132e-06 ; 0.379775 7.999010e-02 5.795000e-03 7.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 74 - N_TTR_10 CZ_TTR_10 1 0.000000e+00 2.107882e-06 ; 0.336502 -2.107882e-06 3.900000e-05 9.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 75 - N_TTR_10 C_TTR_10 1 0.000000e+00 1.525006e-06 ; 0.327546 -1.525006e-06 6.460000e-04 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 77 - N_TTR_10 O_TTR_10 1 2.366729e-03 6.132283e-06 ; 0.370606 2.283573e-01 2.917190e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 67 78 - N_TTR_10 N_TTR_11 1 0.000000e+00 1.169461e-06 ; 0.320380 -1.169461e-06 6.100000e-05 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 67 79 - N_TTR_10 CB_TTR_11 1 0.000000e+00 4.945858e-06 ; 0.361288 -4.945858e-06 5.700000e-05 6.500000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 67 81 - N_TTR_10 OG_TTR_11 1 0.000000e+00 8.933123e-07 ; 0.313269 -8.933123e-07 5.600000e-05 3.400000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 67 82 - CA_TTR_10 CA_TTR_10 1 6.962950e-03 4.407519e-05 ; 0.430097 2.749998e-01 9.999960e-01 9.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 68 68 - CA_TTR_10 CB_TTR_10 1 4.206614e-03 1.608691e-05 ; 0.395449 2.750000e-01 1.000000e+00 9.500000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 68 69 - CA_TTR_10 CG_TTR_10 1 1.032748e-02 9.728922e-05 ; 0.459563 2.740718e-01 9.757810e-01 2.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 70 - CA_TTR_10 CD1_TTR_10 1 7.317332e-03 4.953408e-05 ; 0.434936 2.702349e-01 8.817390e-01 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 71 - CA_TTR_10 CD2_TTR_10 1 7.317332e-03 4.953408e-05 ; 0.434936 2.702349e-01 8.817390e-01 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 72 - CA_TTR_10 CE1_TTR_10 1 1.101085e-02 1.265562e-04 ; 0.475055 2.394962e-01 3.915060e-01 1.820000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 73 - CA_TTR_10 CE2_TTR_10 1 1.101085e-02 1.265562e-04 ; 0.475055 2.394962e-01 3.915060e-01 1.820000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 74 - CA_TTR_10 CZ_TTR_10 1 7.094156e-03 9.912744e-05 ; 0.490775 1.269251e-01 2.001900e-02 1.380000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 75 - CA_TTR_10 C_TTR_10 1 6.195914e-03 3.490082e-05 ; 0.421815 2.749888e-01 9.997050e-01 6.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 77 - CA_TTR_10 O_TTR_10 1 1.151028e-03 1.204496e-06 ; 0.318630 2.749834e-01 9.995620e-01 3.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 68 78 - CA_TTR_10 N_TTR_11 1 8.416769e-03 6.468158e-05 ; 0.444228 2.738106e-01 9.690720e-01 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 68 79 - CA_TTR_10 CA_TTR_11 1 2.713550e-02 6.697080e-04 ; 0.539583 2.748718e-01 9.966190e-01 2.830000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 68 80 - CA_TTR_10 CB_TTR_11 1 1.859451e-02 3.344566e-04 ; 0.511869 2.584458e-01 6.458150e-01 3.870000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 68 81 - CA_TTR_10 OG_TTR_11 1 6.387878e-03 5.395028e-05 ; 0.451273 1.890861e-01 1.033920e-01 1.990000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 68 82 - CA_TTR_10 C_TTR_11 1 5.587559e-03 8.001813e-05 ; 0.492789 9.754295e-02 9.213000e-03 1.230000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 83 - CA_TTR_10 O1_TTR_11 1 2.891827e-03 1.710381e-05 ; 0.425259 1.222339e-01 1.768600e-02 1.020000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 68 84 - CA_TTR_10 O2_TTR_11 1 2.891827e-03 1.710381e-05 ; 0.425259 1.222339e-01 1.768600e-02 1.020000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 68 85 - CB_TTR_10 CB_TTR_10 1 5.709513e-03 2.964834e-05 ; 0.416134 2.748766e-01 9.967460e-01 8.000000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 69 69 - CB_TTR_10 CG_TTR_10 1 4.096605e-03 1.529096e-05 ; 0.393854 2.743807e-01 9.837750e-01 4.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 70 - CB_TTR_10 CD1_TTR_10 1 1.510373e-03 2.108186e-06 ; 0.334301 2.705200e-01 8.884030e-01 1.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 71 - CB_TTR_10 CD2_TTR_10 1 1.510373e-03 2.108186e-06 ; 0.334301 2.705200e-01 8.884030e-01 1.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 72 - CB_TTR_10 CE1_TTR_10 1 2.211174e-03 4.661106e-06 ; 0.358078 2.622388e-01 7.138660e-01 2.120000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 73 - CB_TTR_10 CE2_TTR_10 1 2.211174e-03 4.661106e-06 ; 0.358078 2.622388e-01 7.138660e-01 2.120000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 74 - CB_TTR_10 CZ_TTR_10 1 5.366157e-03 2.866326e-05 ; 0.418097 2.511546e-01 5.326860e-01 1.990000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 75 - CB_TTR_10 OH_TTR_10 1 2.686487e-03 1.482539e-05 ; 0.420375 1.217036e-01 1.744000e-02 3.630000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 69 76 - CB_TTR_10 C_TTR_10 1 8.706290e-03 7.029777e-05 ; 0.447904 2.695658e-01 8.662920e-01 5.100000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 77 - CB_TTR_10 O_TTR_10 1 3.308097e-03 1.084621e-05 ; 0.385434 2.522426e-01 5.482150e-01 8.800000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 69 78 - CB_TTR_10 N_TTR_11 1 4.759017e-03 2.110743e-05 ; 0.405340 2.682497e-01 8.366950e-01 1.000000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 69 79 - CB_TTR_10 CA_TTR_11 1 1.822298e-02 3.182858e-04 ; 0.509370 2.608323e-01 6.878340e-01 4.010000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 69 80 - CB_TTR_10 CB_TTR_11 1 7.770483e-03 7.765229e-05 ; 0.464107 1.943935e-01 1.189510e-01 5.210000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 69 81 - CB_TTR_10 C_TTR_11 1 4.472287e-03 4.072666e-05 ; 0.456974 1.227780e-01 1.794200e-02 1.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 83 - CB_TTR_10 O1_TTR_11 1 2.194051e-03 8.641016e-06 ; 0.397393 1.392736e-01 2.773900e-02 1.580000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 69 84 - CB_TTR_10 O2_TTR_11 1 2.194051e-03 8.641016e-06 ; 0.397393 1.392736e-01 2.773900e-02 1.580000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 69 85 - CG_TTR_10 CG_TTR_10 1 4.853371e-03 2.226059e-05 ; 0.407614 2.645394e-01 7.585900e-01 1.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 70 - CG_TTR_10 CD1_TTR_10 1 1.785479e-03 2.935134e-06 ; 0.343541 2.715323e-01 9.124770e-01 3.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 71 - CG_TTR_10 CD2_TTR_10 1 1.785479e-03 2.935134e-06 ; 0.343541 2.715323e-01 9.124770e-01 3.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 72 - CG_TTR_10 CE1_TTR_10 1 1.415652e-03 1.882061e-06 ; 0.331599 2.662069e-01 7.927470e-01 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 73 - CG_TTR_10 CE2_TTR_10 1 1.415652e-03 1.882061e-06 ; 0.331599 2.662069e-01 7.927470e-01 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 74 - CG_TTR_10 CZ_TTR_10 1 2.906561e-03 8.094395e-06 ; 0.375089 2.609243e-01 6.895070e-01 7.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 75 - CG_TTR_10 OH_TTR_10 1 2.102440e-03 5.801989e-06 ; 0.374520 1.904629e-01 1.072210e-01 1.860000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 70 76 - CG_TTR_10 O_TTR_10 1 1.097803e-03 3.694222e-06 ; 0.387109 8.155785e-02 6.040000e-03 3.000000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 70 78 - CG_TTR_10 CA_TTR_11 1 0.000000e+00 1.329784e-05 ; 0.392327 -1.329784e-05 6.110000e-04 1.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 70 80 - CG_TTR_10 CB_TTR_11 1 0.000000e+00 8.306066e-06 ; 0.377239 -8.306066e-06 7.300000e-05 2.770000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 70 81 - CG_TTR_10 O1_TTR_11 1 0.000000e+00 9.265984e-07 ; 0.314225 -9.265984e-07 4.300000e-05 7.300000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 70 84 - CG_TTR_10 O2_TTR_11 1 0.000000e+00 9.265984e-07 ; 0.314225 -9.265984e-07 4.300000e-05 7.300000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 70 85 -CD1_TTR_10 CD1_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 9.531140e-01 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 71 -CD1_TTR_10 CD2_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 9.531140e-01 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 72 -CD1_TTR_10 CE1_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 9.248190e-01 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 73 -CD1_TTR_10 CE2_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 9.248190e-01 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 74 -CD1_TTR_10 CZ_TTR_10 1 1.254282e-03 1.480500e-06 ; 0.325089 2.656576e-01 7.813280e-01 1.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 75 -CD1_TTR_10 OH_TTR_10 1 1.271354e-03 1.711834e-06 ; 0.332302 2.360541e-01 3.574820e-01 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 71 76 -CD1_TTR_10 C_TTR_10 1 2.739821e-03 1.614132e-05 ; 0.424981 1.162640e-01 1.510600e-02 2.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 77 -CD1_TTR_10 O_TTR_10 1 9.508729e-04 2.004838e-06 ; 0.358091 1.127472e-01 1.376600e-02 6.800000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 71 78 -CD1_TTR_10 N_TTR_11 1 0.000000e+00 1.733208e-06 ; 0.331058 -1.733208e-06 2.370000e-04 1.500000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 71 79 -CD1_TTR_10 CA_TTR_11 1 0.000000e+00 1.460013e-05 ; 0.395394 -1.460013e-05 2.960000e-04 4.120000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 71 80 -CD1_TTR_10 C_TTR_11 1 0.000000e+00 3.218098e-06 ; 0.348578 -3.218098e-06 1.240000e-04 2.560000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 83 -CD1_TTR_10 O1_TTR_11 1 0.000000e+00 8.232323e-07 ; 0.311143 -8.232323e-07 1.320000e-04 2.070000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 71 84 -CD1_TTR_10 O2_TTR_11 1 0.000000e+00 8.232323e-07 ; 0.311143 -8.232323e-07 1.320000e-04 2.070000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 71 85 -CD2_TTR_10 CD2_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 9.531140e-01 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 72 -CD2_TTR_10 CE1_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 9.248190e-01 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 73 -CD2_TTR_10 CE2_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 9.248190e-01 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 74 -CD2_TTR_10 CZ_TTR_10 1 1.254282e-03 1.480500e-06 ; 0.325089 2.656576e-01 7.813280e-01 1.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 75 -CD2_TTR_10 OH_TTR_10 1 1.271354e-03 1.711834e-06 ; 0.332302 2.360541e-01 3.574820e-01 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 72 76 -CD2_TTR_10 C_TTR_10 1 2.739821e-03 1.614132e-05 ; 0.424981 1.162640e-01 1.510600e-02 2.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 77 -CD2_TTR_10 O_TTR_10 1 9.508729e-04 2.004838e-06 ; 0.358091 1.127472e-01 1.376600e-02 6.800000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 72 78 -CD2_TTR_10 N_TTR_11 1 0.000000e+00 1.733208e-06 ; 0.331058 -1.733208e-06 2.370000e-04 1.500000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 72 79 -CD2_TTR_10 CA_TTR_11 1 0.000000e+00 1.460013e-05 ; 0.395394 -1.460013e-05 2.960000e-04 4.120000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 72 80 -CD2_TTR_10 C_TTR_11 1 0.000000e+00 3.218098e-06 ; 0.348578 -3.218098e-06 1.240000e-04 2.560000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 83 -CD2_TTR_10 O1_TTR_11 1 0.000000e+00 8.232323e-07 ; 0.311143 -8.232323e-07 1.320000e-04 2.070000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 72 84 -CD2_TTR_10 O2_TTR_11 1 0.000000e+00 8.232323e-07 ; 0.311143 -8.232323e-07 1.320000e-04 2.070000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 72 85 -CE1_TTR_10 CE1_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 9.354150e-01 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 73 -CE1_TTR_10 CE2_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 9.354150e-01 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 74 -CE1_TTR_10 CZ_TTR_10 1 1.359192e-03 1.708193e-06 ; 0.328506 2.703737e-01 8.849780e-01 2.640000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 75 -CE1_TTR_10 OH_TTR_10 1 8.975579e-04 7.774510e-07 ; 0.308746 2.590550e-01 6.562900e-01 4.110000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 73 76 -CE1_TTR_10 C_TTR_10 1 0.000000e+00 2.993980e-06 ; 0.346487 -2.993980e-06 2.320000e-04 7.600000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 77 -CE1_TTR_10 O_TTR_10 1 0.000000e+00 1.006283e-06 ; 0.316393 -1.006283e-06 1.450000e-04 1.350000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 73 78 -CE1_TTR_10 N_TTR_11 1 0.000000e+00 2.082836e-06 ; 0.336167 -2.082836e-06 4.400000e-05 4.000000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 73 79 -CE1_TTR_10 CA_TTR_11 1 0.000000e+00 1.668051e-05 ; 0.399807 -1.668051e-05 9.300000e-05 6.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 73 80 -CE1_TTR_10 C_TTR_11 1 0.000000e+00 3.454718e-06 ; 0.350645 -3.454718e-06 6.400000e-05 4.180000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 83 -CE1_TTR_10 O1_TTR_11 1 0.000000e+00 8.282539e-07 ; 0.311301 -8.282539e-07 1.250000e-04 3.310000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 73 84 -CE1_TTR_10 O2_TTR_11 1 0.000000e+00 8.282539e-07 ; 0.311301 -8.282539e-07 1.250000e-04 3.310000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 73 85 -CE2_TTR_10 CE2_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 9.354150e-01 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 74 -CE2_TTR_10 CZ_TTR_10 1 1.359192e-03 1.708193e-06 ; 0.328506 2.703737e-01 8.849780e-01 2.640000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 75 -CE2_TTR_10 OH_TTR_10 1 8.975579e-04 7.774510e-07 ; 0.308746 2.590550e-01 6.562900e-01 4.110000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 74 76 -CE2_TTR_10 C_TTR_10 1 0.000000e+00 2.993980e-06 ; 0.346487 -2.993980e-06 2.320000e-04 7.600000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 77 -CE2_TTR_10 O_TTR_10 1 0.000000e+00 1.006283e-06 ; 0.316393 -1.006283e-06 1.450000e-04 1.350000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 74 78 -CE2_TTR_10 N_TTR_11 1 0.000000e+00 2.082836e-06 ; 0.336167 -2.082836e-06 4.400000e-05 4.000000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 74 79 -CE2_TTR_10 CA_TTR_11 1 0.000000e+00 1.668051e-05 ; 0.399807 -1.668051e-05 9.300000e-05 6.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 74 80 -CE2_TTR_10 C_TTR_11 1 0.000000e+00 3.454718e-06 ; 0.350645 -3.454718e-06 6.400000e-05 4.180000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 83 -CE2_TTR_10 O1_TTR_11 1 0.000000e+00 8.282539e-07 ; 0.311301 -8.282539e-07 1.250000e-04 3.310000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 74 84 -CE2_TTR_10 O2_TTR_11 1 0.000000e+00 8.282539e-07 ; 0.311301 -8.282539e-07 1.250000e-04 3.310000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 74 85 - CZ_TTR_10 CZ_TTR_10 1 3.057395e-03 8.913213e-06 ; 0.377961 2.621856e-01 7.128650e-01 1.450000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 75 75 - CZ_TTR_10 OH_TTR_10 1 1.370522e-03 1.835526e-06 ; 0.332006 2.558299e-01 6.026990e-01 3.560000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 75 76 - CZ_TTR_10 CA_TTR_11 1 0.000000e+00 2.371155e-05 ; 0.411699 -2.371155e-05 2.000000e-06 7.540000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 75 80 - CZ_TTR_10 O1_TTR_11 1 0.000000e+00 1.052240e-06 ; 0.317573 -1.052240e-06 1.100000e-05 3.410000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 75 84 - CZ_TTR_10 O2_TTR_11 1 0.000000e+00 1.052240e-06 ; 0.317573 -1.052240e-06 1.100000e-05 3.410000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 75 85 - OH_TTR_10 OH_TTR_10 1 7.736321e-04 6.663004e-07 ; 0.308453 2.245634e-01 2.639030e-01 3.020000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 76 76 - OH_TTR_10 N_TTR_11 1 0.000000e+00 7.921347e-07 ; 0.310146 -7.921347e-07 4.724500e-05 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 76 79 - C_TTR_10 C_TTR_10 1 6.223087e-03 3.627644e-05 ; 0.424232 2.668868e-01 8.071120e-01 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 77 77 - C_TTR_10 O_TTR_10 1 1.339464e-03 1.632528e-06 ; 0.326830 2.747524e-01 9.934820e-01 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 77 78 - C_TTR_10 N_TTR_11 1 2.473089e-03 5.566217e-06 ; 0.362010 2.747006e-01 9.921220e-01 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 77 79 - C_TTR_10 CA_TTR_11 1 7.855964e-03 5.614902e-05 ; 0.438891 2.747873e-01 9.943990e-01 4.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 77 80 - C_TTR_10 CB_TTR_11 1 4.664049e-03 1.982742e-05 ; 0.402486 2.742836e-01 9.812570e-01 1.100000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 77 81 - C_TTR_10 OG_TTR_11 1 1.540276e-03 2.665203e-06 ; 0.346488 2.225395e-01 2.501660e-01 6.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 77 82 - C_TTR_10 C_TTR_11 1 4.309882e-03 2.388772e-05 ; 0.420680 1.943999e-01 1.189710e-01 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 77 83 - C_TTR_10 O1_TTR_11 1 1.327668e-03 2.465886e-06 ; 0.350602 1.787089e-01 7.860500e-02 3.700000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 77 84 - C_TTR_10 O2_TTR_11 1 1.327668e-03 2.465886e-06 ; 0.350602 1.787089e-01 7.860500e-02 3.700000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 77 85 - O_TTR_10 O_TTR_10 1 5.564475e-03 2.884771e-05 ; 0.416020 2.683349e-01 8.385800e-01 6.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 78 78 - O_TTR_10 N_TTR_11 1 2.919888e-04 7.752040e-08 ; 0.253518 2.749518e-01 9.987270e-01 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 78 79 - O_TTR_10 CA_TTR_11 1 1.549497e-03 2.182932e-06 ; 0.334818 2.749676e-01 9.991440e-01 1.180000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 78 80 - O_TTR_10 CB_TTR_11 1 8.773233e-04 6.999376e-07 ; 0.304544 2.749160e-01 9.977840e-01 1.780000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 78 81 - O_TTR_10 OG_TTR_11 1 2.559323e-04 6.260579e-08 ; 0.250082 2.615626e-01 7.012290e-01 1.380000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 78 82 - O_TTR_10 C_TTR_11 1 2.218357e-03 4.967285e-06 ; 0.361700 2.476759e-01 4.859220e-01 7.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 78 83 - O_TTR_10 O1_TTR_11 1 1.068907e-03 1.130169e-06 ; 0.319179 2.527413e-01 5.554840e-01 2.860000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 78 84 - O_TTR_10 O2_TTR_11 1 1.068907e-03 1.130169e-06 ; 0.319179 2.527413e-01 5.554840e-01 2.860000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 78 85 - N_TTR_11 N_TTR_11 1 2.290571e-03 8.449080e-06 ; 0.393077 1.552451e-01 4.229600e-02 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 79 79 - N_TTR_11 CA_TTR_11 1 6.440124e-03 3.777496e-05 ; 0.424670 2.744887e-01 9.865870e-01 2.300000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 79 80 - N_TTR_11 CB_TTR_11 1 5.771256e-03 3.117317e-05 ; 0.418876 2.671159e-01 8.120120e-01 5.200000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 79 81 - N_TTR_11 OG_TTR_11 1 1.934263e-03 4.841796e-06 ; 0.368481 1.931811e-01 1.152020e-01 3.100000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 79 82 - N_TTR_11 C_TTR_11 1 3.115476e-03 1.299609e-05 ; 0.401219 1.867137e-01 9.711200e-02 1.500000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 79 83 - N_TTR_11 O1_TTR_11 1 3.922412e-04 2.201443e-07 ; 0.287205 1.747185e-01 7.074200e-02 1.700000e-05 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 79 84 - N_TTR_11 O2_TTR_11 1 3.922412e-04 2.201443e-07 ; 0.287205 1.747185e-01 7.074200e-02 1.700000e-05 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 79 85 - CA_TTR_11 CA_TTR_11 1 7.496952e-03 5.109652e-05 ; 0.435429 2.749908e-01 9.997560e-01 3.570000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 80 80 - CA_TTR_11 CB_TTR_11 1 2.964578e-03 8.100945e-06 ; 0.373906 2.712253e-01 9.998830e-01 7.740000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 80 81 - CA_TTR_11 OG_TTR_11 1 2.293417e-03 4.809844e-06 ; 0.357773 2.733853e-01 9.582490e-01 3.860000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 80 82 - CA_TTR_11 C_TTR_11 1 6.572998e-03 3.936597e-05 ; 0.426147 2.743759e-01 9.836510e-01 3.190000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 80 83 - CA_TTR_11 O1_TTR_11 1 1.667768e-03 2.624743e-06 ; 0.341056 2.649258e-01 7.663710e-01 2.970000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 80 84 - CA_TTR_11 O2_TTR_11 1 1.667768e-03 2.624743e-06 ; 0.341056 2.649258e-01 7.663710e-01 2.970000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 80 85 - CB_TTR_11 CB_TTR_11 1 5.010463e-03 2.284942e-05 ; 0.407224 2.746758e-01 9.914740e-01 4.870000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 81 81 - CB_TTR_11 OG_TTR_11 1 1.337710e-03 1.668052e-06 ; 0.328076 2.681971e-01 8.355350e-01 4.210000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 81 82 - CB_TTR_11 C_TTR_11 1 2.539405e-03 5.896826e-06 ; 0.363899 2.733919e-01 9.584150e-01 5.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 81 83 - CB_TTR_11 O1_TTR_11 1 9.609173e-04 9.320059e-07 ; 0.314622 2.476814e-01 4.859930e-01 4.470000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 81 84 - CB_TTR_11 O2_TTR_11 1 9.609173e-04 9.320059e-07 ; 0.314622 2.476814e-01 4.859930e-01 4.470000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 81 85 - OG_TTR_11 OG_TTR_11 1 2.500511e-04 6.632194e-08 ; 0.253477 2.356895e-01 3.540560e-01 1.440000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 82 82 - OG_TTR_11 C_TTR_11 1 1.117342e-03 1.480709e-06 ; 0.331421 2.107863e-01 1.834040e-01 2.830000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 82 83 - OG_TTR_11 O1_TTR_11 1 1.595345e-04 3.703750e-08 ; 0.247912 1.717938e-01 6.548300e-02 2.540000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 82 84 - OG_TTR_11 O2_TTR_11 1 1.595345e-04 3.703750e-08 ; 0.247912 1.717938e-01 6.548300e-02 2.540000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 82 85 - C_TTR_11 C_TTR_11 1 4.923945e-03 2.415813e-05 ; 0.412216 2.509014e-01 5.291350e-01 9.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 83 83 - C_TTR_11 O1_TTR_11 1 1.650516e-03 2.721005e-06 ; 0.343704 2.502939e-01 5.207120e-01 1.460000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 83 84 - C_TTR_11 O2_TTR_11 1 1.650516e-03 2.721005e-06 ; 0.343704 2.502939e-01 5.207120e-01 1.460000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 83 85 - O1_TTR_11 O1_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 6.117710e-01 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 84 84 - O1_TTR_11 O2_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 6.117710e-01 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 84 85 - O2_TTR_11 O2_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 6.117710e-01 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 85 85 \ No newline at end of file + N_TTR_1 N_TTR_1 1 2.549822e-03 8.573312e-06 ; 0.387055 1.895881e-01 0.104772 2.010000e-04 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 1 1 + N_TTR_1 CA_TTR_1 1 6.452202e-03 3.811191e-05 ; 0.425166 2.730833e-01 0.950635 3.660000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 2 + N_TTR_1 CB_TTR_1 1 3.770157e-03 1.407628e-05 ; 0.393872 2.524475e-01 0.551190 3.100000e-04 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 1 3 + N_TTR_1 CG_TTR_1 1 2.343419e-03 8.499395e-06 ; 0.391973 1.615296e-01 0.049933 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 4 + N_TTR_1 CD1_TTR_1 1 1.829734e-03 3.487996e-06 ; 0.352126 2.399605e-01 0.396337 2.220000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 5 + N_TTR_1 CD2_TTR_1 1 1.829734e-03 3.487996e-06 ; 0.352126 2.399605e-01 0.396337 2.220000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 6 + N_TTR_1 CE1_TTR_1 1 2.419715e-03 8.004388e-06 ; 0.386006 1.828692e-01 0.087735 3.520000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 7 + N_TTR_1 CE2_TTR_1 1 2.419715e-03 8.004388e-06 ; 0.386006 1.828692e-01 0.087735 3.520000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 8 + N_TTR_1 CZ_TTR_1 1 2.885201e-03 1.131131e-05 ; 0.397090 1.839836e-01 0.090356 4.040000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 9 + N_TTR_1 OH_TTR_1 1 5.483493e-04 3.067300e-07 ; 0.287045 2.450746e-01 0.453657 5.080000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 1 10 + N_TTR_1 C_TTR_1 1 2.909501e-03 1.149763e-05 ; 0.397617 1.840640e-01 0.090548 7.900000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 11 + N_TTR_1 O_TTR_1 1 7.520800e-04 5.845673e-07 ; 0.303223 2.418987e-01 0.417155 1.290000e-04 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 1 12 + N_TTR_1 CB_TTR_2 1 5.189344e-03 5.382820e-05 ; 0.466999 1.250705e-01 0.019062 5.920000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 15 + N_TTR_1 CB_TTR_5 1 0.000000e+00 2.750062e-06 ; 0.344042 -2.750062e-06 0.000000 7.140000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 1 35 + N_TTR_1 CG_TTR_6 1 0.000000e+00 7.915328e-06 ; 0.375727 -7.915328e-06 0.000000 9.710000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 41 + N_TTR_1 CD1_TTR_6 1 0.000000e+00 2.861072e-06 ; 0.345179 -2.861072e-06 0.000000 9.580000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 1 42 + N_TTR_1 CD2_TTR_6 1 0.000000e+00 2.861072e-06 ; 0.345179 -2.861072e-06 0.000000 9.580000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 1 43 + N_TTR_1 CA_TTR_11 1 4.412068e-03 1.784796e-05 ; 0.399170 2.726691e-01 0.940290 3.170000e-04 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 1 80 + N_TTR_1 CB_TTR_11 1 1.679639e-03 2.954383e-06 ; 0.347436 2.387291e-01 0.383653 4.810000e-04 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 1 81 + N_TTR_1 OG_TTR_11 1 2.473715e-04 6.987308e-08 ; 0.256149 2.189422e-01 0.227491 2.680000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 1 82 + N_TTR_1 C_TTR_11 1 6.602298e-04 3.969155e-07 ; 0.290514 2.745568e-01 0.988363 2.630000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 1 83 + N_TTR_1 O1_TTR_11 1 2.002404e-04 3.662704e-08 ; 0.238255 2.736789e-01 0.965709 2.060000e-04 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 1 84 + N_TTR_1 O2_TTR_11 1 2.002404e-04 3.662704e-08 ; 0.238255 2.736789e-01 0.965709 2.060000e-04 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 1 85 + CA_TTR_1 CA_TTR_1 1 7.832412e-03 5.577170e-05 ; 0.438618 2.749902e-01 0.999740 4.010000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 2 + CA_TTR_1 CB_TTR_1 1 4.588818e-03 1.914412e-05 ; 0.401226 2.749832e-01 0.999557 4.350000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 3 + CA_TTR_1 CG_TTR_1 1 1.116051e-02 1.146693e-04 ; 0.466259 2.715569e-01 0.913070 1.560000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 4 + CA_TTR_1 CD1_TTR_1 1 7.370230e-03 5.022543e-05 ; 0.435419 2.703824e-01 0.885180 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 5 + CA_TTR_1 CD2_TTR_1 1 7.370230e-03 5.022543e-05 ; 0.435419 2.703824e-01 0.885180 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 6 + CA_TTR_1 CE1_TTR_1 1 8.585739e-03 8.274756e-05 ; 0.461314 2.227102e-01 0.251297 5.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 7 + CA_TTR_1 CE2_TTR_1 1 8.585739e-03 8.274756e-05 ; 0.461314 2.227102e-01 0.251297 5.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 8 + CA_TTR_1 CZ_TTR_1 1 9.768661e-03 1.256544e-04 ; 0.484050 1.898596e-01 0.105526 6.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 9 + CA_TTR_1 OH_TTR_1 1 4.883980e-03 2.726496e-05 ; 0.421184 2.187172e-01 0.272740 8.450000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 10 + CA_TTR_1 C_TTR_1 1 5.810586e-03 3.075492e-05 ; 0.417461 2.744512e-01 0.985610 9.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 11 + CA_TTR_1 O_TTR_1 1 9.239520e-04 7.763016e-07 ; 0.307183 2.749212e-01 0.997922 1.420000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 2 12 + CA_TTR_1 N_TTR_2 1 9.101043e-03 7.598779e-05 ; 0.450411 2.725076e-01 0.936288 2.500000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 2 13 + CA_TTR_1 CA_TTR_2 1 2.722660e-02 6.742962e-04 ; 0.539895 2.748375e-01 0.995718 2.960000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 14 + CA_TTR_1 CB_TTR_2 1 2.383097e-02 5.623079e-04 ; 0.535557 2.524930e-01 0.742751 9.430000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 15 + CA_TTR_1 OG1_TTR_2 1 2.551223e-03 1.717331e-05 ; 0.434528 9.475078e-02 0.008558 3.420000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 16 + CA_TTR_1 CG2_TTR_2 1 1.025819e-02 1.831180e-04 ; 0.511223 1.436648e-01 0.038369 8.630000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 17 + CA_TTR_1 O_TTR_2 1 5.978596e-03 4.943592e-05 ; 0.449684 1.807573e-01 0.082975 5.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 2 19 + CA_TTR_1 CG1_TTR_3 1 8.801214e-03 1.862438e-04 ; 0.525924 1.039785e-01 0.010920 4.830000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 23 + CA_TTR_1 CD_TTR_3 1 9.106343e-03 1.325275e-04 ; 0.494114 1.564307e-01 0.056371 9.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 25 + CA_TTR_1 CB_TTR_4 1 0.000000e+00 2.388549e-05 ; 0.411950 -2.388549e-05 0.000000 7.330000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 30 + CA_TTR_1 N_TTR_5 1 3.033134e-03 2.527424e-05 ; 0.450261 9.100076e-02 0.002392 1.839800e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 2 33 + CA_TTR_1 CA_TTR_5 1 0.000000e+00 6.884753e-05 ; 0.449943 -6.884753e-05 0.000000 1.009000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 34 + CA_TTR_1 CB_TTR_5 1 0.000000e+00 2.564290e-05 ; 0.414394 -2.564290e-05 0.000000 1.255000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 35 + CA_TTR_1 C_TTR_5 1 3.718732e-03 3.193222e-05 ; 0.452521 1.082681e-01 0.003700 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 2 36 + CA_TTR_1 O_TTR_5 1 3.329767e-04 3.527156e-07 ; 0.319278 7.858561e-02 0.001749 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 2 37 + CA_TTR_1 CA_TTR_6 1 7.560565e-03 1.176648e-04 ; 0.499669 1.214513e-01 0.005162 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 2 39 + CA_TTR_1 CB_TTR_6 1 4.753629e-03 6.017404e-05 ; 0.482759 9.388178e-02 0.002573 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 2 40 + CA_TTR_1 CG_TTR_6 1 0.000000e+00 7.484022e-05 ; 0.453083 -7.484022e-05 0.000000 1.960000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 41 + CA_TTR_1 CD1_TTR_6 1 0.000000e+00 2.666916e-05 ; 0.415752 -2.666916e-05 0.000000 1.718000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 42 + CA_TTR_1 CD2_TTR_6 1 0.000000e+00 2.666916e-05 ; 0.415752 -2.666916e-05 0.000000 1.718000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 43 + CA_TTR_1 CG_TTR_7 1 0.000000e+00 7.146852e-05 ; 0.451346 -7.146852e-05 0.000000 1.349000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 49 + CA_TTR_1 CD1_TTR_7 1 0.000000e+00 2.581781e-05 ; 0.414629 -2.581781e-05 0.000000 1.324000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 50 + CA_TTR_1 CD2_TTR_7 1 0.000000e+00 2.581781e-05 ; 0.414629 -2.581781e-05 0.000000 1.324000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 2 51 + CA_TTR_1 CA_TTR_8 1 5.709961e-03 1.108426e-04 ; 0.518417 7.353592e-02 0.001539 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 2 55 + CA_TTR_1 CB_TTR_8 1 0.000000e+00 3.345433e-05 ; 0.423680 -3.345433e-05 0.000000 1.019000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 56 + CA_TTR_1 OG_TTR_8 1 5.947089e-04 1.112681e-06 ; 0.351030 7.946540e-02 0.001788 5.502000e-05 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 2 57 + CA_TTR_1 CG_TTR_9 1 0.000000e+00 2.881978e-05 ; 0.418447 -2.881978e-05 0.000000 8.720000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 2 63 + CA_TTR_1 CB_TTR_10 1 6.797938e-03 1.526477e-04 ; 0.531152 7.568401e-02 0.005172 5.280000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 69 + CA_TTR_1 CG_TTR_10 1 6.576538e-03 8.786856e-05 ; 0.487124 1.230555e-01 0.018074 2.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 70 + CA_TTR_1 CD1_TTR_10 1 6.471919e-03 4.688057e-05 ; 0.439872 2.233640e-01 0.255674 5.060000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 71 + CA_TTR_1 CD2_TTR_10 1 6.471919e-03 4.688057e-05 ; 0.439872 2.233640e-01 0.255674 5.060000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 72 + CA_TTR_1 CE1_TTR_10 1 5.093344e-03 2.700146e-05 ; 0.417571 2.401922e-01 0.514515 9.040000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 73 + CA_TTR_1 CE2_TTR_10 1 5.093344e-03 2.700146e-05 ; 0.417571 2.401922e-01 0.514515 9.040000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 74 + CA_TTR_1 CZ_TTR_10 1 6.989949e-03 5.188809e-05 ; 0.441671 2.354075e-01 0.545224 1.087000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 75 + CA_TTR_1 OH_TTR_10 1 2.900119e-03 1.012153e-05 ; 0.389468 2.077425e-01 0.352417 1.459000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 76 + CA_TTR_1 CA_TTR_11 1 2.040286e-02 3.872917e-04 ; 0.516485 2.687101e-01 0.923528 7.640000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 2 80 + CA_TTR_1 CB_TTR_11 1 1.077203e-02 1.225612e-04 ; 0.474252 2.366910e-01 0.487230 9.390000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 2 81 + CA_TTR_1 OG_TTR_11 1 1.604031e-03 2.757799e-06 ; 0.346119 2.332401e-01 0.331875 4.400000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 2 82 + CA_TTR_1 C_TTR_11 1 4.557326e-03 1.892729e-05 ; 0.400925 2.743291e-01 0.982435 4.240000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 2 83 + CA_TTR_1 O1_TTR_11 1 1.421815e-03 1.856263e-06 ; 0.330597 2.722618e-01 0.930230 2.910000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 2 84 + CA_TTR_1 O2_TTR_11 1 1.421815e-03 1.856263e-06 ; 0.330597 2.722618e-01 0.930230 2.910000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 2 85 + CB_TTR_1 CB_TTR_1 1 4.799576e-03 2.097345e-05 ; 0.404338 2.745844e-01 0.989083 1.630000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 3 + CB_TTR_1 CG_TTR_1 1 3.351730e-03 1.024720e-05 ; 0.380969 2.740771e-01 0.975918 7.900000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 4 + CB_TTR_1 CD1_TTR_1 1 1.547431e-03 2.219964e-06 ; 0.335832 2.696601e-01 0.868452 2.130000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 5 + CB_TTR_1 CD2_TTR_1 1 1.547431e-03 2.219964e-06 ; 0.335832 2.696601e-01 0.868452 2.130000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 6 + CB_TTR_1 CE1_TTR_1 1 1.289059e-03 1.682943e-06 ; 0.330597 2.468406e-01 0.475319 3.570000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 7 + CB_TTR_1 CE2_TTR_1 1 1.289059e-03 1.682943e-06 ; 0.330597 2.468406e-01 0.475319 3.570000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 8 + CB_TTR_1 CZ_TTR_1 1 2.896223e-03 8.313078e-06 ; 0.376983 2.522563e-01 0.548414 3.660000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 9 + CB_TTR_1 OH_TTR_1 1 2.968094e-03 1.146040e-05 ; 0.396084 1.921743e-01 0.112179 5.350000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 10 + CB_TTR_1 C_TTR_1 1 8.510171e-03 6.860770e-05 ; 0.447788 2.639027e-01 0.745939 4.600000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 11 + CB_TTR_1 O_TTR_1 1 2.511098e-03 5.886128e-06 ; 0.364469 2.678168e-01 0.827183 7.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 3 12 + CB_TTR_1 N_TTR_2 1 6.324703e-03 3.951599e-05 ; 0.429163 2.530740e-01 0.560387 3.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 3 13 + CB_TTR_1 CA_TTR_2 1 2.038121e-02 4.397839e-04 ; 0.527637 2.361353e-01 0.358249 1.500000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 14 + CB_TTR_1 CB_TTR_2 1 1.510406e-02 3.429646e-04 ; 0.532140 1.662946e-01 0.056630 6.140000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 15 + CB_TTR_1 O_TTR_2 1 1.690711e-03 9.058543e-06 ; 0.418310 7.888974e-02 0.005629 3.000000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 3 19 + CB_TTR_1 CG1_TTR_3 1 6.718381e-03 8.608607e-05 ; 0.483739 1.310800e-01 0.022341 3.840000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 23 + CB_TTR_1 CD_TTR_3 1 5.336551e-03 4.117469e-05 ; 0.444524 1.729144e-01 0.067450 6.820000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 25 + CB_TTR_1 N_TTR_5 1 1.427975e-03 4.177416e-06 ; 0.378179 1.220320e-01 0.005238 2.015725e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 33 + CB_TTR_1 CA_TTR_5 1 0.000000e+00 3.280202e-05 ; 0.422985 -3.280202e-05 0.000000 8.780000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 34 + CB_TTR_1 CB_TTR_5 1 0.000000e+00 1.223521e-05 ; 0.389614 -1.223521e-05 0.000000 1.100000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 35 + CB_TTR_1 C_TTR_5 1 1.299564e-03 2.885308e-06 ; 0.361187 1.463332e-01 0.009676 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 36 + CB_TTR_1 O_TTR_5 1 4.261669e-04 3.669907e-07 ; 0.308446 1.237213e-01 0.005466 9.899500e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 3 37 + CB_TTR_1 N_TTR_6 1 1.195532e-03 2.699433e-06 ; 0.362203 1.323700e-01 0.006800 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 3 38 + CB_TTR_1 CA_TTR_6 1 2.658045e-03 1.157020e-05 ; 0.404076 1.526595e-01 0.011352 1.756400e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 39 + CB_TTR_1 CB_TTR_6 1 0.000000e+00 1.545511e-05 ; 0.397273 -1.545511e-05 0.000000 7.060000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 40 + CB_TTR_1 CG_TTR_6 1 0.000000e+00 3.541950e-05 ; 0.425700 -3.541950e-05 0.000000 1.596000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 41 + CB_TTR_1 CD1_TTR_6 1 0.000000e+00 1.265575e-05 ; 0.390713 -1.265575e-05 0.000000 1.434000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 42 + CB_TTR_1 CD2_TTR_6 1 0.000000e+00 1.265575e-05 ; 0.390713 -1.265575e-05 0.000000 1.434000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 43 + CB_TTR_1 C_TTR_6 1 9.404522e-04 3.082892e-06 ; 0.385422 7.172245e-02 0.001470 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 3 44 + CB_TTR_1 CA_TTR_7 1 4.740089e-03 4.433308e-05 ; 0.459012 1.267025e-01 0.005894 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 47 + CB_TTR_1 CB_TTR_7 1 3.500737e-03 2.442202e-05 ; 0.437123 1.254520e-01 0.005710 7.088000e-05 0.001408 0.000240 1.543890e-05 0.575996 True native_MD 3 48 + CB_TTR_1 CG_TTR_7 1 0.000000e+00 3.421402e-05 ; 0.424473 -3.421402e-05 0.000000 1.212000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 49 + CB_TTR_1 CD1_TTR_7 1 0.000000e+00 1.225242e-05 ; 0.389659 -1.225242e-05 0.000000 1.112000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 50 + CB_TTR_1 CD2_TTR_7 1 0.000000e+00 1.225242e-05 ; 0.389659 -1.225242e-05 0.000000 1.112000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 3 51 + CB_TTR_1 CA_TTR_8 1 2.251988e-03 1.514170e-05 ; 0.434445 8.373313e-02 0.001991 6.331250e-05 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 3 55 + CB_TTR_1 CB_TTR_8 1 0.000000e+00 1.566153e-05 ; 0.397713 -1.566153e-05 0.000000 7.780000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 56 + CB_TTR_1 OG_TTR_8 1 3.141797e-04 3.139479e-07 ; 0.316189 7.860294e-02 0.001749 1.862500e-06 0.001408 0.000240 2.783506e-06 0.499364 True native_MD 3 57 + CB_TTR_1 CA_TTR_10 1 7.628448e-03 1.800433e-04 ; 0.535579 8.080447e-02 0.005921 2.770000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 68 + CB_TTR_1 CB_TTR_10 1 1.095083e-02 1.342221e-04 ; 0.480171 2.233625e-01 0.255664 4.800000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 69 + CB_TTR_1 CG_TTR_10 1 6.157745e-03 3.723198e-05 ; 0.426824 2.546052e-01 0.583516 3.460000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 70 + CB_TTR_1 CD1_TTR_10 1 2.870838e-03 7.817915e-06 ; 0.373692 2.635521e-01 0.739063 5.510000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 71 + CB_TTR_1 CD2_TTR_10 1 2.870838e-03 7.817915e-06 ; 0.373692 2.635521e-01 0.739063 5.510000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 72 + CB_TTR_1 CE1_TTR_10 1 1.954667e-03 3.662636e-06 ; 0.351118 2.607905e-01 0.861986 8.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 73 + CB_TTR_1 CE2_TTR_10 1 1.954667e-03 3.662636e-06 ; 0.351118 2.607905e-01 0.861986 8.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 74 + CB_TTR_1 CZ_TTR_10 1 2.081868e-03 4.241650e-06 ; 0.356052 2.554535e-01 0.911328 1.070000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 75 + CB_TTR_1 OH_TTR_10 1 1.388425e-03 2.077227e-06 ; 0.338190 2.320069e-01 0.608884 1.328000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 76 + CB_TTR_1 CA_TTR_11 1 1.601900e-02 2.542046e-04 ; 0.501293 2.523639e-01 0.549974 6.270000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 3 80 + CB_TTR_1 CB_TTR_11 1 1.184971e-02 1.594346e-04 ; 0.487692 2.201774e-01 0.265014 7.900000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 3 81 + CB_TTR_1 OG_TTR_11 1 2.986935e-03 1.227200e-05 ; 0.400204 1.817507e-01 0.085181 4.620000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 3 82 + CB_TTR_1 C_TTR_11 1 5.749473e-03 3.070799e-05 ; 0.418091 2.691192e-01 0.856134 3.520000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 3 83 + CB_TTR_1 O1_TTR_11 1 1.113375e-03 1.182341e-06 ; 0.319411 2.621080e-01 0.711405 2.650000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 3 84 + CB_TTR_1 O2_TTR_11 1 1.113375e-03 1.182341e-06 ; 0.319411 2.621080e-01 0.711405 2.650000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 3 85 + CG_TTR_1 CG_TTR_1 1 4.521819e-03 1.935772e-05 ; 0.402955 2.640658e-01 0.749160 1.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 4 + CG_TTR_1 CD1_TTR_1 1 1.867215e-03 3.200286e-06 ; 0.345939 2.723578e-01 0.932592 6.300000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 5 + CG_TTR_1 CD2_TTR_1 1 1.867215e-03 3.200286e-06 ; 0.345939 2.723578e-01 0.932592 6.300000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 6 + CG_TTR_1 CE1_TTR_1 1 1.398725e-03 1.873358e-06 ; 0.332008 2.610860e-01 0.692458 1.190000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 7 + CG_TTR_1 CE2_TTR_1 1 1.398725e-03 1.873358e-06 ; 0.332008 2.610860e-01 0.692458 1.190000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 8 + CG_TTR_1 CZ_TTR_1 1 2.069613e-03 4.100667e-06 ; 0.354400 2.611344e-01 0.693343 8.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 9 + CG_TTR_1 OH_TTR_1 1 1.269760e-03 1.889745e-06 ; 0.337894 2.132948e-01 0.195967 2.090000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 10 + CG_TTR_1 C_TTR_1 1 2.443071e-03 1.647445e-05 ; 0.434656 9.057355e-02 0.007664 8.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 11 + CG_TTR_1 O_TTR_1 1 2.251642e-03 7.251838e-06 ; 0.384289 1.747795e-01 0.070856 3.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 4 12 + CG_TTR_1 C_TTR_4 1 1.758141e-03 8.153596e-06 ; 0.408366 9.477594e-02 0.002632 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 31 + CG_TTR_1 O_TTR_4 1 9.063939e-04 2.035579e-06 ; 0.361878 1.008988e-01 0.003072 1.979400e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 32 + CG_TTR_1 N_TTR_5 1 1.050958e-03 3.416952e-06 ; 0.384895 8.081129e-02 0.001850 1.000050e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 33 + CG_TTR_1 CA_TTR_5 1 1.556692e-03 4.219179e-06 ; 0.373397 1.435878e-01 0.009027 1.223325e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 34 + CG_TTR_1 CB_TTR_5 1 0.000000e+00 4.864741e-06 ; 0.360790 -4.864741e-06 0.000000 8.670000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 4 35 + CG_TTR_1 C_TTR_5 1 8.065880e-04 1.328442e-06 ; 0.343649 1.224337e-01 0.005291 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 36 + CG_TTR_1 O_TTR_5 1 3.898587e-04 3.354509e-07 ; 0.308404 1.132728e-01 0.004198 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 4 37 + CG_TTR_1 N_TTR_6 1 7.625184e-04 1.325699e-06 ; 0.346763 1.096468e-01 0.003831 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 4 38 + CG_TTR_1 CA_TTR_6 1 1.916357e-03 6.633914e-06 ; 0.388940 1.383959e-01 0.007918 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 39 + CG_TTR_1 CB_TTR_6 1 7.502754e-04 1.352675e-06 ; 0.348869 1.040370e-01 0.003325 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 40 + CG_TTR_1 CG_TTR_6 1 0.000000e+00 1.380093e-05 ; 0.393543 -1.380093e-05 0.000000 1.063000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 41 + CG_TTR_1 CD1_TTR_6 1 0.000000e+00 4.994901e-06 ; 0.361585 -4.994901e-06 0.000000 1.059000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 4 42 + CG_TTR_1 CD2_TTR_6 1 0.000000e+00 4.994901e-06 ; 0.361585 -4.994901e-06 0.000000 1.059000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 4 43 + CG_TTR_1 C_TTR_6 1 1.422977e-03 7.147884e-06 ; 0.413838 7.082036e-02 0.001437 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 4 44 + CG_TTR_1 CA_TTR_7 1 2.682231e-03 1.160323e-05 ; 0.403658 1.550078e-01 0.012045 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 47 + CG_TTR_1 CB_TTR_7 1 2.017979e-03 7.505652e-06 ; 0.393621 1.356391e-01 0.007386 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 48 + CG_TTR_1 CG_TTR_7 1 0.000000e+00 1.350382e-05 ; 0.392830 -1.350382e-05 0.000000 9.010000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 49 + CG_TTR_1 CD1_TTR_7 1 0.000000e+00 4.913871e-06 ; 0.361093 -4.913871e-06 0.000000 9.350000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 4 50 + CG_TTR_1 CD2_TTR_7 1 0.000000e+00 4.913871e-06 ; 0.361093 -4.913871e-06 0.000000 9.350000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 4 51 + CG_TTR_1 CA_TTR_8 1 1.032369e-03 2.951606e-06 ; 0.376736 9.027163e-02 0.002349 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 4 55 + CG_TTR_1 CB_TTR_8 1 6.974744e-04 1.293292e-06 ; 0.350505 9.403728e-02 0.002583 9.894000e-05 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 4 56 + CG_TTR_1 OG_TTR_8 1 4.511370e-04 6.848435e-07 ; 0.339011 7.429603e-02 0.001569 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 4 57 + CG_TTR_1 CB_TTR_9 1 5.081276e-03 4.345622e-05 ; 0.452217 1.485366e-01 0.035428 1.850000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 4 62 + CG_TTR_1 CG_TTR_9 1 5.024103e-03 4.049049e-05 ; 0.447764 1.558490e-01 0.042976 3.400000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 4 63 + CG_TTR_1 CA_TTR_10 1 7.452776e-03 1.067133e-04 ; 0.492777 1.301241e-01 0.021784 1.180000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 68 + CG_TTR_1 CB_TTR_10 1 5.617378e-03 3.073714e-05 ; 0.419780 2.566515e-01 0.615922 2.980000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 4 69 + CG_TTR_1 CG_TTR_10 1 3.417366e-03 1.102926e-05 ; 0.384423 2.647139e-01 0.762094 1.990000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 70 + CG_TTR_1 CD1_TTR_10 1 1.540599e-03 2.252894e-06 ; 0.336906 2.633774e-01 0.735662 4.070000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 71 + CG_TTR_1 CD2_TTR_10 1 1.540599e-03 2.252894e-06 ; 0.336906 2.633774e-01 0.735662 4.070000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 72 + CG_TTR_1 CE1_TTR_10 1 1.629831e-03 2.518677e-06 ; 0.340020 2.636652e-01 0.741274 6.240000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 73 + CG_TTR_1 CE2_TTR_10 1 1.629831e-03 2.518677e-06 ; 0.340020 2.636652e-01 0.741274 6.240000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 74 + CG_TTR_1 CZ_TTR_10 1 2.719318e-03 7.191399e-06 ; 0.371871 2.570672e-01 0.671930 7.560000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 75 + CG_TTR_1 OH_TTR_10 1 1.588347e-03 3.516616e-06 ; 0.361019 1.793519e-01 0.110347 9.670000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 76 + CG_TTR_1 CA_TTR_11 1 1.019889e-02 9.902824e-05 ; 0.461886 2.625951e-01 0.720616 2.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 4 80 + CG_TTR_1 CB_TTR_11 1 6.963931e-03 4.803636e-05 ; 0.436301 2.523939e-01 0.550411 4.650000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 4 81 + CG_TTR_1 OG_TTR_11 1 1.660330e-03 3.613569e-06 ; 0.359990 1.907184e-01 0.107947 2.340000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 4 82 + CG_TTR_1 C_TTR_11 1 3.261756e-03 9.908354e-06 ; 0.380562 2.684364e-01 0.840832 1.410000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 4 83 + CG_TTR_1 O1_TTR_11 1 6.804302e-04 4.451279e-07 ; 0.294634 2.600293e-01 0.673399 1.250000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 4 84 + CG_TTR_1 O2_TTR_11 1 6.804302e-04 4.451279e-07 ; 0.294634 2.600293e-01 0.673399 1.250000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 4 85 + CD1_TTR_1 CD1_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 0.970115 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 5 + CD1_TTR_1 CD2_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 0.970115 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 6 + CD1_TTR_1 CE1_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 0.906530 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 7 + CD1_TTR_1 CE2_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 0.906530 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 8 + CD1_TTR_1 CZ_TTR_1 1 1.226342e-03 1.390499e-06 ; 0.322919 2.703910e-01 0.885381 3.090000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 9 + CD1_TTR_1 OH_TTR_1 1 8.290926e-04 7.495908e-07 ; 0.310959 2.292566e-01 0.298731 3.310000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 10 + CD1_TTR_1 C_TTR_1 1 3.707498e-03 2.198828e-05 ; 0.425453 1.562826e-01 0.043471 8.900000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 11 + CD1_TTR_1 O_TTR_1 1 1.573008e-03 3.380487e-06 ; 0.359232 1.829881e-01 0.088011 9.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 5 12 + CD1_TTR_1 CG1_TTR_3 1 3.615122e-03 2.916335e-05 ; 0.447836 1.120337e-01 0.013509 4.320000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 23 + CD1_TTR_1 CD_TTR_3 1 1.689937e-03 5.757064e-06 ; 0.387902 1.240167e-01 0.020771 7.850000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 25 + CD1_TTR_1 C_TTR_4 1 1.157762e-03 2.978278e-06 ; 0.370161 1.125157e-01 0.004119 1.002550e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 31 + CD1_TTR_1 O_TTR_4 1 4.906262e-04 6.141407e-07 ; 0.328286 9.798815e-02 0.002854 1.000700e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 32 + CD1_TTR_1 N_TTR_5 1 8.166322e-04 1.623377e-06 ; 0.354595 1.027008e-01 0.003215 1.098025e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 33 + CD1_TTR_1 CA_TTR_5 1 0.000000e+00 1.339064e-05 ; 0.392555 -1.339064e-05 0.000000 8.460000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 34 + CD1_TTR_1 CB_TTR_5 1 0.000000e+00 4.973033e-06 ; 0.361453 -4.973033e-06 0.000000 1.024000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 35 + CD1_TTR_1 C_TTR_5 1 7.488492e-04 1.050121e-06 ; 0.334560 1.335026e-01 0.006998 1.002375e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 36 + CD1_TTR_1 O_TTR_5 1 4.040885e-04 3.161947e-07 ; 0.303561 1.291036e-01 0.006262 1.002325e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 37 + CD1_TTR_1 N_TTR_6 1 6.742488e-04 9.261121e-07 ; 0.333406 1.227204e-01 0.005330 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 38 + CD1_TTR_1 CA_TTR_6 1 1.767992e-03 4.824758e-06 ; 0.373823 1.619664e-01 0.014359 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 39 + CD1_TTR_1 CB_TTR_6 1 8.897893e-04 1.888010e-06 ; 0.358470 1.048359e-01 0.003393 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 5 40 + CD1_TTR_1 CG_TTR_6 1 0.000000e+00 1.432882e-05 ; 0.394776 -1.432882e-05 0.000000 1.426000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 41 + CD1_TTR_1 CD1_TTR_6 1 0.000000e+00 5.148031e-06 ; 0.362496 -5.148031e-06 0.000000 1.340000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 42 + CD1_TTR_1 CD2_TTR_6 1 0.000000e+00 5.148031e-06 ; 0.362496 -5.148031e-06 0.000000 1.340000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 43 + CD1_TTR_1 C_TTR_6 1 1.316009e-03 3.042859e-06 ; 0.363639 1.422906e-01 0.008737 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 44 + CD1_TTR_1 O_TTR_6 1 4.044799e-04 5.222503e-07 ; 0.329987 7.831683e-02 0.001737 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 5 45 + CD1_TTR_1 N_TTR_7 1 8.364093e-04 1.363284e-06 ; 0.343053 1.282896e-01 0.006135 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 46 + CD1_TTR_1 CA_TTR_7 1 1.858761e-03 4.940386e-06 ; 0.372183 1.748341e-01 0.019873 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 47 + CD1_TTR_1 CB_TTR_7 1 1.528864e-03 3.683628e-06 ; 0.366143 1.586361e-01 0.013201 1.000900e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 5 48 + CD1_TTR_1 CG_TTR_7 1 0.000000e+00 1.419546e-05 ; 0.394469 -1.419546e-05 0.000000 1.324000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 49 + CD1_TTR_1 CD1_TTR_7 1 0.000000e+00 5.039997e-06 ; 0.361856 -5.039997e-06 0.000004 1.135000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 50 + CD1_TTR_1 CD2_TTR_7 1 0.000000e+00 5.039997e-06 ; 0.361856 -5.039997e-06 0.000004 1.135000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 5 51 + CD1_TTR_1 C_TTR_7 1 9.889965e-04 3.223857e-06 ; 0.385062 7.584967e-02 0.001632 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 5 52 + CD1_TTR_1 N_TTR_8 1 8.585400e-04 2.197979e-06 ; 0.369866 8.383734e-02 0.001996 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 5 54 + CD1_TTR_1 CA_TTR_8 1 7.435014e-04 1.304859e-06 ; 0.347307 1.059108e-01 0.003486 1.509250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 5 55 + CD1_TTR_1 CB_TTR_8 1 0.000000e+00 6.437539e-06 ; 0.369312 -6.437539e-06 0.000000 7.890000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 56 + CD1_TTR_1 OG_TTR_8 1 1.629143e-04 8.784513e-08 ; 0.285294 7.553374e-02 0.001619 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 5 57 + CD1_TTR_1 CA_TTR_9 1 3.965581e-03 5.537350e-05 ; 0.490719 7.099892e-02 0.004570 2.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 61 + CD1_TTR_1 CB_TTR_9 1 5.126318e-03 3.072447e-05 ; 0.426200 2.138290e-01 0.198752 4.410000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 5 62 + CD1_TTR_1 CG_TTR_9 1 4.900853e-03 2.826873e-05 ; 0.423486 2.124111e-01 0.191446 5.880000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 5 63 + CD1_TTR_1 CD_TTR_9 1 5.051067e-04 6.945777e-07 ; 0.333470 9.183018e-02 0.002443 1.961875e-04 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 5 64 + CD1_TTR_1 CA_TTR_10 1 7.506371e-03 5.802139e-05 ; 0.444658 2.427795e-01 0.426973 2.730000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 68 + CD1_TTR_1 CB_TTR_10 1 2.490097e-03 5.650665e-06 ; 0.362505 2.743297e-01 0.982452 5.040000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 69 + CD1_TTR_1 CG_TTR_10 1 1.639382e-03 2.450321e-06 ; 0.338135 2.742063e-01 0.979255 3.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 70 + CD1_TTR_1 CD1_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 0.926201 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 71 + CD1_TTR_1 CD2_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 0.926201 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 72 + CD1_TTR_1 CE1_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 0.331112 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 73 + CD1_TTR_1 CE2_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 0.331112 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 74 + CD1_TTR_1 CZ_TTR_10 1 2.153942e-03 4.684186e-06 ; 0.359943 2.476133e-01 0.711095 1.027000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 75 + CD1_TTR_1 OH_TTR_10 1 1.214282e-03 2.454647e-06 ; 0.355586 1.501725e-01 0.060982 1.155000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 76 + CD1_TTR_1 C_TTR_10 1 2.986539e-03 1.900947e-05 ; 0.430494 1.173023e-01 0.015526 6.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 77 + CD1_TTR_1 N_TTR_11 1 1.891036e-03 9.275137e-06 ; 0.412196 9.638717e-02 0.008936 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 5 79 + CD1_TTR_1 CA_TTR_11 1 4.432877e-03 1.824683e-05 ; 0.400329 2.692303e-01 0.858651 5.290000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 5 80 + CD1_TTR_1 CB_TTR_11 1 2.995710e-03 8.815592e-06 ; 0.378552 2.545002e-01 0.581899 6.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 5 81 + CD1_TTR_1 OG_TTR_11 1 7.754605e-04 6.765444e-07 ; 0.309117 2.222098e-01 0.247997 4.190000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 5 82 + CD1_TTR_1 C_TTR_11 1 1.380105e-03 1.759261e-06 ; 0.329283 2.706661e-01 0.891839 3.130000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 5 83 + CD1_TTR_1 O1_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 0.746981 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 5 84 + CD1_TTR_1 O2_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 0.746981 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 5 85 + CD2_TTR_1 CD2_TTR_1 1 9.892945e-04 8.934627e-07 ; 0.310903 2.738513e-01 0.970115 1.610000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 6 + CD2_TTR_1 CE1_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 0.906530 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 7 + CD2_TTR_1 CE2_TTR_1 1 7.283551e-04 4.888786e-07 ; 0.295899 2.712847e-01 0.906530 2.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 8 + CD2_TTR_1 CZ_TTR_1 1 1.226342e-03 1.390499e-06 ; 0.322919 2.703910e-01 0.885381 3.090000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 9 + CD2_TTR_1 OH_TTR_1 1 8.290926e-04 7.495908e-07 ; 0.310959 2.292566e-01 0.298731 3.310000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 10 + CD2_TTR_1 C_TTR_1 1 3.707498e-03 2.198828e-05 ; 0.425453 1.562826e-01 0.043471 8.900000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 11 + CD2_TTR_1 O_TTR_1 1 1.573008e-03 3.380487e-06 ; 0.359232 1.829881e-01 0.088011 9.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 6 12 + CD2_TTR_1 CG1_TTR_3 1 3.615122e-03 2.916335e-05 ; 0.447836 1.120337e-01 0.013509 4.320000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 23 + CD2_TTR_1 CD_TTR_3 1 1.689937e-03 5.757064e-06 ; 0.387902 1.240167e-01 0.020771 7.850000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 25 + CD2_TTR_1 C_TTR_4 1 1.157762e-03 2.978278e-06 ; 0.370161 1.125157e-01 0.004119 1.002550e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 31 + CD2_TTR_1 O_TTR_4 1 4.906262e-04 6.141407e-07 ; 0.328286 9.798815e-02 0.002854 1.000700e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 32 + CD2_TTR_1 N_TTR_5 1 8.166322e-04 1.623377e-06 ; 0.354595 1.027008e-01 0.003215 1.098025e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 33 + CD2_TTR_1 CA_TTR_5 1 0.000000e+00 1.339064e-05 ; 0.392555 -1.339064e-05 0.000000 8.460000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 34 + CD2_TTR_1 CB_TTR_5 1 0.000000e+00 4.973033e-06 ; 0.361453 -4.973033e-06 0.000000 1.024000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 35 + CD2_TTR_1 C_TTR_5 1 7.488492e-04 1.050121e-06 ; 0.334560 1.335026e-01 0.006998 1.002375e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 36 + CD2_TTR_1 O_TTR_5 1 4.040885e-04 3.161947e-07 ; 0.303561 1.291036e-01 0.006262 1.002325e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 37 + CD2_TTR_1 N_TTR_6 1 6.742488e-04 9.261121e-07 ; 0.333406 1.227204e-01 0.005330 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 38 + CD2_TTR_1 CA_TTR_6 1 1.767992e-03 4.824758e-06 ; 0.373823 1.619664e-01 0.014359 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 39 + CD2_TTR_1 CB_TTR_6 1 8.897893e-04 1.888010e-06 ; 0.358470 1.048359e-01 0.003393 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 6 40 + CD2_TTR_1 CG_TTR_6 1 0.000000e+00 1.432882e-05 ; 0.394776 -1.432882e-05 0.000000 1.426000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 41 + CD2_TTR_1 CD1_TTR_6 1 0.000000e+00 5.148031e-06 ; 0.362496 -5.148031e-06 0.000000 1.340000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 42 + CD2_TTR_1 CD2_TTR_6 1 0.000000e+00 5.148031e-06 ; 0.362496 -5.148031e-06 0.000000 1.340000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 43 + CD2_TTR_1 C_TTR_6 1 1.316009e-03 3.042859e-06 ; 0.363639 1.422906e-01 0.008737 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 44 + CD2_TTR_1 O_TTR_6 1 4.044799e-04 5.222503e-07 ; 0.329987 7.831683e-02 0.001737 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 6 45 + CD2_TTR_1 N_TTR_7 1 8.364093e-04 1.363284e-06 ; 0.343053 1.282896e-01 0.006135 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 46 + CD2_TTR_1 CA_TTR_7 1 1.858761e-03 4.940386e-06 ; 0.372183 1.748341e-01 0.019873 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 47 + CD2_TTR_1 CB_TTR_7 1 1.528864e-03 3.683628e-06 ; 0.366143 1.586361e-01 0.013201 1.000900e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 6 48 + CD2_TTR_1 CG_TTR_7 1 0.000000e+00 1.419546e-05 ; 0.394469 -1.419546e-05 0.000000 1.324000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 49 + CD2_TTR_1 CD1_TTR_7 1 0.000000e+00 5.039997e-06 ; 0.361856 -5.039997e-06 0.000004 1.135000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 50 + CD2_TTR_1 CD2_TTR_7 1 0.000000e+00 5.039997e-06 ; 0.361856 -5.039997e-06 0.000004 1.135000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 6 51 + CD2_TTR_1 C_TTR_7 1 9.889965e-04 3.223857e-06 ; 0.385062 7.584967e-02 0.001632 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 6 52 + CD2_TTR_1 N_TTR_8 1 8.585400e-04 2.197979e-06 ; 0.369866 8.383734e-02 0.001996 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 6 54 + CD2_TTR_1 CA_TTR_8 1 7.435014e-04 1.304859e-06 ; 0.347307 1.059108e-01 0.003486 1.509250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 6 55 + CD2_TTR_1 CB_TTR_8 1 0.000000e+00 6.437539e-06 ; 0.369312 -6.437539e-06 0.000000 7.890000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 56 + CD2_TTR_1 OG_TTR_8 1 1.629143e-04 8.784513e-08 ; 0.285294 7.553374e-02 0.001619 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 6 57 + CD2_TTR_1 CA_TTR_9 1 3.965581e-03 5.537350e-05 ; 0.490719 7.099892e-02 0.004570 2.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 61 + CD2_TTR_1 CB_TTR_9 1 5.126318e-03 3.072447e-05 ; 0.426200 2.138290e-01 0.198752 4.410000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 6 62 + CD2_TTR_1 CG_TTR_9 1 4.900853e-03 2.826873e-05 ; 0.423486 2.124111e-01 0.191446 5.880000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 6 63 + CD2_TTR_1 CD_TTR_9 1 5.051067e-04 6.945777e-07 ; 0.333470 9.183018e-02 0.002443 1.961875e-04 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 6 64 + CD2_TTR_1 CA_TTR_10 1 7.506371e-03 5.802139e-05 ; 0.444658 2.427795e-01 0.426973 2.730000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 68 + CD2_TTR_1 CB_TTR_10 1 2.490097e-03 5.650665e-06 ; 0.362505 2.743297e-01 0.982452 5.040000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 69 + CD2_TTR_1 CG_TTR_10 1 1.639382e-03 2.450321e-06 ; 0.338135 2.742063e-01 0.979255 3.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 70 + CD2_TTR_1 CD1_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 0.926201 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 71 + CD2_TTR_1 CD2_TTR_10 1 1.113095e-03 1.138362e-06 ; 0.317413 2.720975e-01 0.926201 6.010000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 72 + CD2_TTR_1 CE1_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 0.331112 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 73 + CD2_TTR_1 CE2_TTR_10 1 1.035036e-03 1.214058e-06 ; 0.324749 2.206031e-01 0.331112 9.760000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 74 + CD2_TTR_1 CZ_TTR_10 1 2.153942e-03 4.684186e-06 ; 0.359943 2.476133e-01 0.711095 1.027000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 75 + CD2_TTR_1 OH_TTR_10 1 1.214282e-03 2.454647e-06 ; 0.355586 1.501725e-01 0.060982 1.155000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 76 + CD2_TTR_1 C_TTR_10 1 2.986539e-03 1.900947e-05 ; 0.430494 1.173023e-01 0.015526 6.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 77 + CD2_TTR_1 N_TTR_11 1 1.891036e-03 9.275137e-06 ; 0.412196 9.638717e-02 0.008936 3.200000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 6 79 + CD2_TTR_1 CA_TTR_11 1 4.432877e-03 1.824683e-05 ; 0.400329 2.692303e-01 0.858651 5.290000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 6 80 + CD2_TTR_1 CB_TTR_11 1 2.995710e-03 8.815592e-06 ; 0.378552 2.545002e-01 0.581899 6.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 6 81 + CD2_TTR_1 OG_TTR_11 1 7.754605e-04 6.765444e-07 ; 0.309117 2.222098e-01 0.247997 4.190000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 6 82 + CD2_TTR_1 C_TTR_11 1 1.380105e-03 1.759261e-06 ; 0.329283 2.706661e-01 0.891839 3.130000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 6 83 + CD2_TTR_1 O1_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 0.746981 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 6 84 + CD2_TTR_1 O2_TTR_11 1 4.574703e-04 1.982143e-07 ; 0.275082 2.639555e-01 0.746981 2.290000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 6 85 + CE1_TTR_1 CE1_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 0.957352 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 7 + CE1_TTR_1 CE2_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 0.957352 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 8 + CE1_TTR_1 CZ_TTR_1 1 1.285472e-03 1.523739e-06 ; 0.325318 2.711159e-01 0.902496 3.910000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 9 + CE1_TTR_1 OH_TTR_1 1 8.094142e-04 6.760066e-07 ; 0.306876 2.422874e-01 0.421459 4.610000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 7 10 + CE1_TTR_1 CB_TTR_2 1 0.000000e+00 1.363641e-05 ; 0.393150 -1.363641e-05 0.000063 9.700000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 15 + CE1_TTR_1 CG2_TTR_2 1 0.000000e+00 4.926278e-06 ; 0.361169 -4.926278e-06 0.000000 9.530000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 17 + CE1_TTR_1 CB_TTR_3 1 0.000000e+00 1.328343e-05 ; 0.392292 -1.328343e-05 0.000000 7.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 22 + CE1_TTR_1 CG1_TTR_3 1 2.360701e-03 1.943220e-05 ; 0.449345 7.169683e-02 0.005375 8.090000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 23 + CE1_TTR_1 CG2_TTR_3 1 0.000000e+00 4.760803e-06 ; 0.360142 -4.760803e-06 0.000000 7.390000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 24 + CE1_TTR_1 CD_TTR_3 1 1.322923e-03 4.523746e-06 ; 0.388145 9.671874e-02 0.015401 1.197000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 25 + CE1_TTR_1 CA_TTR_4 1 0.000000e+00 1.310584e-05 ; 0.391852 -1.310584e-05 0.000000 7.220000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 29 + CE1_TTR_1 CB_TTR_4 1 0.000000e+00 4.797603e-06 ; 0.360373 -4.797603e-06 0.000000 7.820000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 30 + CE1_TTR_1 C_TTR_4 1 7.883911e-04 1.496136e-06 ; 0.351861 1.038610e-01 0.003310 1.596575e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 31 + CE1_TTR_1 O_TTR_4 1 2.459518e-04 1.608195e-07 ; 0.294610 9.403761e-02 0.002583 1.002350e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 32 + CE1_TTR_1 N_TTR_5 1 1.219018e-03 2.778154e-06 ; 0.362764 1.337223e-01 0.007037 8.752500e-06 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 33 + CE1_TTR_1 CA_TTR_5 1 0.000000e+00 1.418457e-05 ; 0.394443 -1.418457e-05 0.000000 1.316000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 34 + CE1_TTR_1 CB_TTR_5 1 0.000000e+00 5.161011e-06 ; 0.362572 -5.161011e-06 0.000000 1.367000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 35 + CE1_TTR_1 C_TTR_5 1 9.550425e-04 1.477835e-06 ; 0.340095 1.542977e-01 0.011831 9.146500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 36 + CE1_TTR_1 O_TTR_5 1 3.891366e-04 2.449455e-07 ; 0.292748 1.545520e-01 0.011907 1.688750e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 37 + CE1_TTR_1 N_TTR_6 1 8.794398e-04 1.470055e-06 ; 0.344499 1.315281e-01 0.006657 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 38 + CE1_TTR_1 CA_TTR_6 1 0.000000e+00 1.363456e-05 ; 0.393146 -1.363456e-05 0.000000 9.690000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 39 + CE1_TTR_1 CB_TTR_6 1 0.000000e+00 6.625692e-06 ; 0.370200 -6.625692e-06 0.000000 9.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 40 + CE1_TTR_1 CG_TTR_6 1 0.000000e+00 1.488101e-05 ; 0.396022 -1.488101e-05 0.000000 1.939000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 41 + CE1_TTR_1 CD1_TTR_6 1 0.000000e+00 5.293223e-06 ; 0.363337 -5.293223e-06 0.000000 1.675000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 42 + CE1_TTR_1 CD2_TTR_6 1 0.000000e+00 5.293223e-06 ; 0.363337 -5.293223e-06 0.000000 1.675000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 7 43 + CE1_TTR_1 C_TTR_6 1 9.702314e-04 1.325006e-06 ; 0.333087 1.776122e-01 0.021317 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 44 + CE1_TTR_1 O_TTR_6 1 3.815370e-04 2.109050e-07 ; 0.286478 1.725546e-01 0.018761 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 45 + CE1_TTR_1 N_TTR_7 1 6.462798e-04 8.753851e-07 ; 0.332631 1.192839e-01 0.004887 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 46 + CE1_TTR_1 CA_TTR_7 1 0.000000e+00 1.342013e-05 ; 0.392627 -1.342013e-05 0.000000 8.600000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 47 + CE1_TTR_1 CB_TTR_7 1 0.000000e+00 6.612227e-06 ; 0.370137 -6.612227e-06 0.000000 9.640000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 48 + CE1_TTR_1 C_TTR_7 1 1.336384e-03 3.071258e-06 ; 0.363271 1.453739e-01 0.009444 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 7 52 + CE1_TTR_1 O_TTR_7 1 2.541071e-04 2.003709e-07 ; 0.303951 8.056360e-02 0.001838 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 53 + CE1_TTR_1 N_TTR_8 1 8.257262e-04 1.257522e-06 ; 0.339193 1.355491e-01 0.007369 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 54 + CE1_TTR_1 CA_TTR_8 1 0.000000e+00 1.337571e-05 ; 0.392518 -1.337571e-05 0.000000 8.390000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 55 + CE1_TTR_1 CB_TTR_8 1 0.000000e+00 6.727312e-06 ; 0.370669 -6.727312e-06 0.000000 1.100000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 56 + CE1_TTR_1 OG_TTR_8 1 0.000000e+00 1.144931e-06 ; 0.319815 -1.144931e-06 0.000000 7.140000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 7 57 + CE1_TTR_1 O_TTR_8 1 1.587114e-04 8.518038e-08 ; 0.285072 7.392932e-02 0.001555 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 7 59 + CE1_TTR_1 CA_TTR_9 1 8.747824e-03 8.878718e-05 ; 0.465309 2.154715e-01 0.207564 5.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 61 + CE1_TTR_1 CB_TTR_9 1 2.160463e-03 4.858708e-06 ; 0.361961 2.401667e-01 0.432835 7.610000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 62 + CE1_TTR_1 CG_TTR_9 1 2.246229e-03 5.677244e-06 ; 0.369074 2.221829e-01 0.366089 1.035000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 63 + CE1_TTR_1 CD_TTR_9 1 5.501359e-03 4.790224e-05 ; 0.453573 1.579516e-01 0.045843 7.070000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 7 64 + CE1_TTR_1 N_TTR_10 1 2.422803e-04 1.986819e-07 ; 0.305943 7.386150e-02 0.001552 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 7 67 + CE1_TTR_1 CA_TTR_10 1 6.992754e-03 4.518773e-05 ; 0.431581 2.705303e-01 0.888645 5.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 68 + CE1_TTR_1 CB_TTR_10 1 1.450682e-03 1.945043e-06 ; 0.332067 2.704925e-01 0.994654 7.850000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 69 + CE1_TTR_1 CG_TTR_10 1 1.639634e-03 2.450117e-06 ; 0.338122 2.743135e-01 0.982031 6.030000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 70 + CE1_TTR_1 CD1_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 0.318071 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 71 + CE1_TTR_1 CD2_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 0.318071 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 72 + CE1_TTR_1 CE1_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 0.226762 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 73 + CE1_TTR_1 CE2_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 0.226762 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 74 + CE1_TTR_1 CZ_TTR_10 1 2.713083e-03 1.029790e-05 ; 0.394955 1.786971e-01 0.155897 1.390000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 75 + CE1_TTR_1 C_TTR_10 1 3.873195e-03 1.764618e-05 ; 0.407159 2.125339e-01 0.192068 1.830000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 77 + CE1_TTR_1 O_TTR_10 1 1.121663e-03 1.962034e-06 ; 0.347116 1.603091e-01 0.048349 2.380000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 7 78 + CE1_TTR_1 N_TTR_11 1 2.078442e-03 5.168681e-06 ; 0.368078 2.089470e-01 0.174707 1.010000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 7 79 + CE1_TTR_1 CA_TTR_11 1 3.373756e-03 1.096611e-05 ; 0.384878 2.594866e-01 0.865966 9.140000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 7 80 + CE1_TTR_1 CB_TTR_11 1 1.892467e-03 3.508036e-06 ; 0.350488 2.552305e-01 0.883116 1.043000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 7 81 + CE1_TTR_1 OG_TTR_11 1 7.053512e-04 5.335868e-07 ; 0.301856 2.331019e-01 0.330666 5.170000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 7 82 + CE1_TTR_1 C_TTR_11 1 2.021767e-03 3.838239e-06 ; 0.351885 2.662382e-01 0.793403 5.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 7 83 + CE1_TTR_1 O1_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 0.338538 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 7 84 + CE1_TTR_1 O2_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 0.338538 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 7 85 + CE2_TTR_1 CE2_TTR_1 1 1.013069e-03 9.386406e-07 ; 0.312231 2.733499e-01 0.957352 3.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 8 + CE2_TTR_1 CZ_TTR_1 1 1.285472e-03 1.523739e-06 ; 0.325318 2.711159e-01 0.902496 3.910000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 9 + CE2_TTR_1 OH_TTR_1 1 8.094142e-04 6.760066e-07 ; 0.306876 2.422874e-01 0.421459 4.610000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 8 10 + CE2_TTR_1 CB_TTR_2 1 0.000000e+00 1.363641e-05 ; 0.393150 -1.363641e-05 0.000063 9.700000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 15 + CE2_TTR_1 CG2_TTR_2 1 0.000000e+00 4.926278e-06 ; 0.361169 -4.926278e-06 0.000000 9.530000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 17 + CE2_TTR_1 CB_TTR_3 1 0.000000e+00 1.328343e-05 ; 0.392292 -1.328343e-05 0.000000 7.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 22 + CE2_TTR_1 CG1_TTR_3 1 2.360701e-03 1.943220e-05 ; 0.449345 7.169683e-02 0.005375 8.090000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 23 + CE2_TTR_1 CG2_TTR_3 1 0.000000e+00 4.760803e-06 ; 0.360142 -4.760803e-06 0.000000 7.390000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 24 + CE2_TTR_1 CD_TTR_3 1 1.322923e-03 4.523746e-06 ; 0.388145 9.671874e-02 0.015401 1.197000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 25 + CE2_TTR_1 CA_TTR_4 1 0.000000e+00 1.310584e-05 ; 0.391852 -1.310584e-05 0.000000 7.220000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 29 + CE2_TTR_1 CB_TTR_4 1 0.000000e+00 4.797603e-06 ; 0.360373 -4.797603e-06 0.000000 7.820000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 30 + CE2_TTR_1 C_TTR_4 1 7.883911e-04 1.496136e-06 ; 0.351861 1.038610e-01 0.003310 1.596575e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 31 + CE2_TTR_1 O_TTR_4 1 2.459518e-04 1.608195e-07 ; 0.294610 9.403761e-02 0.002583 1.002350e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 32 + CE2_TTR_1 N_TTR_5 1 1.219018e-03 2.778154e-06 ; 0.362764 1.337223e-01 0.007037 8.752500e-06 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 33 + CE2_TTR_1 CA_TTR_5 1 0.000000e+00 1.418457e-05 ; 0.394443 -1.418457e-05 0.000000 1.316000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 34 + CE2_TTR_1 CB_TTR_5 1 0.000000e+00 5.161011e-06 ; 0.362572 -5.161011e-06 0.000000 1.367000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 35 + CE2_TTR_1 C_TTR_5 1 9.550425e-04 1.477835e-06 ; 0.340095 1.542977e-01 0.011831 9.146500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 36 + CE2_TTR_1 O_TTR_5 1 3.891366e-04 2.449455e-07 ; 0.292748 1.545520e-01 0.011907 1.688750e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 37 + CE2_TTR_1 N_TTR_6 1 8.794398e-04 1.470055e-06 ; 0.344499 1.315281e-01 0.006657 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 38 + CE2_TTR_1 CA_TTR_6 1 0.000000e+00 1.363456e-05 ; 0.393146 -1.363456e-05 0.000000 9.690000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 39 + CE2_TTR_1 CB_TTR_6 1 0.000000e+00 6.625692e-06 ; 0.370200 -6.625692e-06 0.000000 9.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 40 + CE2_TTR_1 CG_TTR_6 1 0.000000e+00 1.488101e-05 ; 0.396022 -1.488101e-05 0.000000 1.939000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 41 + CE2_TTR_1 CD1_TTR_6 1 0.000000e+00 5.293223e-06 ; 0.363337 -5.293223e-06 0.000000 1.675000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 42 + CE2_TTR_1 CD2_TTR_6 1 0.000000e+00 5.293223e-06 ; 0.363337 -5.293223e-06 0.000000 1.675000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 8 43 + CE2_TTR_1 C_TTR_6 1 9.702314e-04 1.325006e-06 ; 0.333087 1.776122e-01 0.021317 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 44 + CE2_TTR_1 O_TTR_6 1 3.815370e-04 2.109050e-07 ; 0.286478 1.725546e-01 0.018761 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 45 + CE2_TTR_1 N_TTR_7 1 6.462798e-04 8.753851e-07 ; 0.332631 1.192839e-01 0.004887 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 46 + CE2_TTR_1 CA_TTR_7 1 0.000000e+00 1.342013e-05 ; 0.392627 -1.342013e-05 0.000000 8.600000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 47 + CE2_TTR_1 CB_TTR_7 1 0.000000e+00 6.612227e-06 ; 0.370137 -6.612227e-06 0.000000 9.640000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 48 + CE2_TTR_1 C_TTR_7 1 1.336384e-03 3.071258e-06 ; 0.363271 1.453739e-01 0.009444 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 8 52 + CE2_TTR_1 O_TTR_7 1 2.541071e-04 2.003709e-07 ; 0.303951 8.056360e-02 0.001838 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 53 + CE2_TTR_1 N_TTR_8 1 8.257262e-04 1.257522e-06 ; 0.339193 1.355491e-01 0.007369 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 54 + CE2_TTR_1 CA_TTR_8 1 0.000000e+00 1.337571e-05 ; 0.392518 -1.337571e-05 0.000000 8.390000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 55 + CE2_TTR_1 CB_TTR_8 1 0.000000e+00 6.727312e-06 ; 0.370669 -6.727312e-06 0.000000 1.100000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 56 + CE2_TTR_1 OG_TTR_8 1 0.000000e+00 1.144931e-06 ; 0.319815 -1.144931e-06 0.000000 7.140000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 8 57 + CE2_TTR_1 O_TTR_8 1 1.587114e-04 8.518038e-08 ; 0.285072 7.392932e-02 0.001555 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 8 59 + CE2_TTR_1 CA_TTR_9 1 8.747824e-03 8.878718e-05 ; 0.465309 2.154715e-01 0.207564 5.790000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 61 + CE2_TTR_1 CB_TTR_9 1 2.160463e-03 4.858708e-06 ; 0.361961 2.401667e-01 0.432835 7.610000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 62 + CE2_TTR_1 CG_TTR_9 1 2.246229e-03 5.677244e-06 ; 0.369074 2.221829e-01 0.366089 1.035000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 63 + CE2_TTR_1 CD_TTR_9 1 5.501359e-03 4.790224e-05 ; 0.453573 1.579516e-01 0.045843 7.070000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 8 64 + CE2_TTR_1 N_TTR_10 1 2.422803e-04 1.986819e-07 ; 0.305943 7.386150e-02 0.001552 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 8 67 + CE2_TTR_1 CA_TTR_10 1 6.992754e-03 4.518773e-05 ; 0.431581 2.705303e-01 0.888645 5.150000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 68 + CE2_TTR_1 CB_TTR_10 1 1.450682e-03 1.945043e-06 ; 0.332067 2.704925e-01 0.994654 7.850000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 69 + CE2_TTR_1 CG_TTR_10 1 1.639634e-03 2.450117e-06 ; 0.338122 2.743135e-01 0.982031 6.030000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 70 + CE2_TTR_1 CD1_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 0.318071 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 71 + CE2_TTR_1 CD2_TTR_10 1 9.501978e-04 1.010813e-06 ; 0.319504 2.233043e-01 0.318071 8.730000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 72 + CE2_TTR_1 CE1_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 0.226762 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 73 + CE2_TTR_1 CE2_TTR_10 1 1.507527e-03 2.877007e-06 ; 0.352192 1.974827e-01 0.226762 1.231000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 74 + CE2_TTR_1 CZ_TTR_10 1 2.713083e-03 1.029790e-05 ; 0.394955 1.786971e-01 0.155897 1.390000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 75 + CE2_TTR_1 C_TTR_10 1 3.873195e-03 1.764618e-05 ; 0.407159 2.125339e-01 0.192068 1.830000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 77 + CE2_TTR_1 O_TTR_10 1 1.121663e-03 1.962034e-06 ; 0.347116 1.603091e-01 0.048349 2.380000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 8 78 + CE2_TTR_1 N_TTR_11 1 2.078442e-03 5.168681e-06 ; 0.368078 2.089470e-01 0.174707 1.010000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 8 79 + CE2_TTR_1 CA_TTR_11 1 3.373756e-03 1.096611e-05 ; 0.384878 2.594866e-01 0.865966 9.140000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 8 80 + CE2_TTR_1 CB_TTR_11 1 1.892467e-03 3.508036e-06 ; 0.350488 2.552305e-01 0.883116 1.043000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 8 81 + CE2_TTR_1 OG_TTR_11 1 7.053512e-04 5.335868e-07 ; 0.301856 2.331019e-01 0.330666 5.170000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 8 82 + CE2_TTR_1 C_TTR_11 1 2.021767e-03 3.838239e-06 ; 0.351885 2.662382e-01 0.793403 5.520000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 8 83 + CE2_TTR_1 O1_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 0.338538 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 8 84 + CE2_TTR_1 O2_TTR_11 1 6.663283e-04 4.743668e-07 ; 0.298816 2.339927e-01 0.338538 3.950000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 8 85 + CZ_TTR_1 CZ_TTR_1 1 3.567567e-03 1.227867e-05 ; 0.388565 2.591391e-01 0.657749 1.750000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 9 + CZ_TTR_1 OH_TTR_1 1 1.661474e-03 2.719998e-06 ; 0.343304 2.537221e-01 0.570063 4.100000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 10 + CZ_TTR_1 CB_TTR_2 1 0.000000e+00 1.392817e-05 ; 0.393844 -1.392817e-05 0.000015 1.141000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 15 + CZ_TTR_1 CG2_TTR_2 1 0.000000e+00 5.039997e-06 ; 0.361856 -5.039997e-06 0.000000 1.135000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 17 + CZ_TTR_1 N_TTR_3 1 1.883737e-03 3.662559e-06 ; 0.353287 2.422122e-01 0.108945 1.846075e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 20 + CZ_TTR_1 CB_TTR_3 1 0.000000e+00 1.379924e-05 ; 0.393539 -1.379924e-05 0.000000 1.062000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 22 + CZ_TTR_1 CG1_TTR_3 1 0.000000e+00 6.642453e-06 ; 0.370278 -6.642453e-06 0.000009 9.980000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 23 + CZ_TTR_1 CG2_TTR_3 1 0.000000e+00 4.928323e-06 ; 0.361181 -4.928323e-06 0.000000 9.560000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 24 + CZ_TTR_1 CD_TTR_3 1 0.000000e+00 5.100108e-06 ; 0.362214 -5.100108e-06 0.000757 1.345000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 25 + CZ_TTR_1 C_TTR_3 1 2.261376e-03 6.394281e-06 ; 0.376042 1.999373e-01 0.037460 1.784150e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 26 + CZ_TTR_1 CA_TTR_4 1 0.000000e+00 1.355494e-05 ; 0.392954 -1.355494e-05 0.000000 9.270000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 29 + CZ_TTR_1 CB_TTR_4 1 0.000000e+00 4.878111e-06 ; 0.360873 -4.878111e-06 0.000000 8.850000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 30 + CZ_TTR_1 C_TTR_4 1 1.038555e-03 2.728725e-06 ; 0.371468 9.881880e-02 0.002915 3.454250e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 31 + CZ_TTR_1 O_TTR_4 1 5.100309e-04 6.964504e-07 ; 0.333080 9.337762e-02 0.002540 2.134075e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 32 + CZ_TTR_1 N_TTR_5 1 1.176748e-03 3.378358e-06 ; 0.376996 1.024710e-01 0.003196 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 33 + CZ_TTR_1 CA_TTR_5 1 0.000000e+00 1.449940e-05 ; 0.395166 -1.449940e-05 0.000000 1.568000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 34 + CZ_TTR_1 CB_TTR_5 1 0.000000e+00 5.264635e-06 ; 0.363173 -5.264635e-06 0.000000 1.603000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 35 + CZ_TTR_1 C_TTR_5 1 2.100065e-03 6.511299e-06 ; 0.381861 1.693315e-01 0.017294 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 36 + CZ_TTR_1 O_TTR_5 1 5.461072e-04 4.577847e-07 ; 0.307065 1.628676e-01 0.014690 9.647750e-05 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 37 + CZ_TTR_1 N_TTR_6 1 9.359222e-04 1.913981e-06 ; 0.356273 1.144147e-01 0.004321 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 38 + CZ_TTR_1 CA_TTR_6 1 0.000000e+00 1.402623e-05 ; 0.394075 -1.402623e-05 0.000000 1.205000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 39 + CZ_TTR_1 CB_TTR_6 1 0.000000e+00 6.677562e-06 ; 0.370440 -6.677562e-06 0.000000 1.039000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 40 + CZ_TTR_1 CG_TTR_6 1 0.000000e+00 1.517919e-05 ; 0.396677 -1.517919e-05 0.000000 2.289000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 41 + CZ_TTR_1 CD1_TTR_6 1 0.000000e+00 5.376259e-06 ; 0.363809 -5.376259e-06 0.000000 1.903000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 42 + CZ_TTR_1 CD2_TTR_6 1 0.000000e+00 5.376259e-06 ; 0.363809 -5.376259e-06 0.000000 1.903000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 43 + CZ_TTR_1 C_TTR_6 1 2.190736e-03 6.602982e-06 ; 0.380065 1.817105e-01 0.023641 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 44 + CZ_TTR_1 O_TTR_6 1 5.727824e-04 4.691931e-07 ; 0.305887 1.748106e-01 0.019861 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 45 + CZ_TTR_1 N_TTR_7 1 1.315013e-03 2.659871e-06 ; 0.355622 1.625323e-01 0.014566 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 46 + CZ_TTR_1 CA_TTR_7 1 0.000000e+00 1.394229e-05 ; 0.393877 -1.394229e-05 0.000000 1.150000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 47 + CZ_TTR_1 CB_TTR_7 1 0.000000e+00 6.765316e-06 ; 0.370844 -6.765316e-06 0.000000 1.149000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 48 + CZ_TTR_1 CG_TTR_7 1 0.000000e+00 1.511364e-05 ; 0.396534 -1.511364e-05 0.000247 2.207000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 49 + CZ_TTR_1 CD1_TTR_7 1 0.000000e+00 5.316425e-06 ; 0.363470 -5.316425e-06 0.000777 1.925000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 50 + CZ_TTR_1 CD2_TTR_7 1 0.000000e+00 5.316425e-06 ; 0.363470 -5.316425e-06 0.000777 1.925000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 9 51 + CZ_TTR_1 C_TTR_7 1 1.840186e-03 5.346732e-06 ; 0.377750 1.583344e-01 0.013101 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 9 52 + CZ_TTR_1 O_TTR_7 1 2.087962e-04 1.451715e-07 ; 0.297641 7.507648e-02 0.001600 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 53 + CZ_TTR_1 N_TTR_8 1 7.400865e-04 8.805989e-07 ; 0.325524 1.554987e-01 0.012195 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 54 + CZ_TTR_1 CA_TTR_8 1 0.000000e+00 1.379754e-05 ; 0.393535 -1.379754e-05 0.000000 1.061000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 55 + CZ_TTR_1 CB_TTR_8 1 0.000000e+00 6.943817e-06 ; 0.371649 -6.943817e-06 0.000000 1.410000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 56 + CZ_TTR_1 OG_TTR_8 1 0.000000e+00 1.181504e-06 ; 0.320654 -1.181504e-06 0.000000 9.010000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 57 + CZ_TTR_1 O_TTR_8 1 5.865388e-04 1.132170e-06 ; 0.352860 7.596646e-02 0.001637 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 9 59 + CZ_TTR_1 CA_TTR_9 1 7.953548e-03 6.741016e-05 ; 0.451538 2.346046e-01 0.344054 6.540000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 61 + CZ_TTR_1 CB_TTR_9 1 1.916265e-03 3.869150e-06 ; 0.355517 2.372660e-01 0.493632 9.370000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 62 + CZ_TTR_1 CG_TTR_9 1 2.529330e-03 7.098539e-06 ; 0.375573 2.253108e-01 0.480600 1.251000e-03 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 63 + CZ_TTR_1 CD_TTR_9 1 5.117432e-03 4.506312e-05 ; 0.454424 1.452857e-01 0.041718 8.990000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 9 64 + CZ_TTR_1 C_TTR_9 1 2.872519e-03 1.698406e-05 ; 0.425236 1.214575e-01 0.017327 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 65 + CZ_TTR_1 N_TTR_10 1 4.271716e-04 6.420887e-07 ; 0.338453 7.104766e-02 0.001445 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 9 67 + CZ_TTR_1 CA_TTR_10 1 8.899463e-03 7.700341e-05 ; 0.453097 2.571329e-01 0.623803 5.360000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 68 + CZ_TTR_1 CB_TTR_10 1 1.905611e-03 3.461351e-06 ; 0.349303 2.622785e-01 0.933258 9.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 69 + CZ_TTR_1 CG_TTR_10 1 2.891801e-03 7.908179e-06 ; 0.373954 2.643629e-01 0.755061 6.250000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 70 + CZ_TTR_1 CD1_TTR_10 1 1.506310e-03 2.319935e-06 ; 0.339829 2.445078e-01 0.593222 9.300000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 71 + CZ_TTR_1 CD2_TTR_10 1 1.506310e-03 2.319935e-06 ; 0.339829 2.445078e-01 0.593222 9.300000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 72 + CZ_TTR_1 CE1_TTR_10 1 2.338047e-03 7.047084e-06 ; 0.380066 1.939265e-01 0.213475 1.273000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 73 + CZ_TTR_1 CE2_TTR_10 1 2.338047e-03 7.047084e-06 ; 0.380066 1.939265e-01 0.213475 1.273000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 74 + CZ_TTR_1 CZ_TTR_10 1 0.000000e+00 2.723536e-05 ; 0.416480 -2.723536e-05 0.008634 1.499000e-03 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 75 + CZ_TTR_1 OH_TTR_10 1 0.000000e+00 1.269212e-06 ; 0.322573 -1.269212e-06 0.000095 1.574000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 76 + CZ_TTR_1 C_TTR_10 1 3.302869e-03 1.358201e-05 ; 0.400263 2.007978e-01 0.140874 1.680000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 77 + CZ_TTR_1 O_TTR_10 1 1.000680e-03 1.722535e-06 ; 0.346188 1.453324e-01 0.032553 2.340000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 9 78 + CZ_TTR_1 N_TTR_11 1 2.731994e-03 1.035313e-05 ; 0.394850 1.802302e-01 0.081828 8.300000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 9 79 + CZ_TTR_1 CA_TTR_11 1 6.954845e-03 4.769576e-05 ; 0.435878 2.535334e-01 0.810401 1.001000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 9 80 + CZ_TTR_1 CB_TTR_11 1 3.138757e-03 9.771774e-06 ; 0.382122 2.520473e-01 0.846932 1.088000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 9 81 + CZ_TTR_1 OG_TTR_11 1 7.004103e-04 4.966533e-07 ; 0.298619 2.469402e-01 0.476571 5.160000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 9 82 + CZ_TTR_1 C_TTR_11 1 3.923803e-03 1.506736e-05 ; 0.395720 2.554567e-01 0.596788 5.310000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 9 83 + CZ_TTR_1 O1_TTR_11 1 8.481994e-04 7.643247e-07 ; 0.310787 2.353196e-01 0.350613 4.240000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 9 84 + CZ_TTR_1 O2_TTR_11 1 8.481994e-04 7.643247e-07 ; 0.310787 2.353196e-01 0.350613 4.240000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 9 85 + OH_TTR_1 OH_TTR_1 1 1.000426e-03 1.204767e-06 ; 0.326177 2.076860e-01 0.168984 2.990000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 10 + OH_TTR_1 C_TTR_1 1 1.209507e-03 4.880923e-06 ; 0.399009 7.492988e-02 0.005070 2.080000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 11 + OH_TTR_1 CA_TTR_2 1 0.000000e+00 5.802038e-06 ; 0.366127 -5.802038e-06 0.000029 7.620000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 14 + OH_TTR_1 CB_TTR_2 1 0.000000e+00 5.775274e-06 ; 0.365986 -5.775274e-06 0.001305 1.372000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 15 + OH_TTR_1 OG1_TTR_2 1 9.019014e-04 1.782879e-06 ; 0.354264 1.140608e-01 0.014252 6.160000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 16 + OH_TTR_1 CG2_TTR_2 1 0.000000e+00 2.241084e-06 ; 0.338224 -2.241084e-06 0.000000 1.244000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 17 + OH_TTR_1 C_TTR_2 1 2.249975e-03 5.921513e-06 ; 0.371572 2.137287e-01 0.053066 2.052000e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 18 + OH_TTR_1 N_TTR_3 1 1.322472e-03 2.282050e-06 ; 0.346330 1.915965e-01 0.030345 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 20 + OH_TTR_1 CA_TTR_3 1 0.000000e+00 5.878054e-06 ; 0.366524 -5.878054e-06 0.000000 8.390000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 21 + OH_TTR_1 CB_TTR_3 1 0.000000e+00 6.276146e-06 ; 0.368531 -6.276146e-06 0.000000 1.389000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 22 + OH_TTR_1 CG1_TTR_3 1 0.000000e+00 3.015340e-06 ; 0.346693 -3.015340e-06 0.000000 1.283000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 23 + OH_TTR_1 CG2_TTR_3 1 0.000000e+00 2.222569e-06 ; 0.337991 -2.222569e-06 0.000000 1.166000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 24 + OH_TTR_1 CD_TTR_3 1 0.000000e+00 2.299506e-06 ; 0.338950 -2.299506e-06 0.000041 1.526000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 25 + OH_TTR_1 C_TTR_3 1 1.229042e-03 1.967309e-06 ; 0.342020 1.919557e-01 0.030622 1.002100e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 26 + OH_TTR_1 O_TTR_3 1 2.428527e-04 1.036554e-07 ; 0.274394 1.422440e-01 0.008726 2.004900e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 27 + OH_TTR_1 CA_TTR_4 1 0.000000e+00 6.161963e-06 ; 0.367968 -6.161963e-06 0.000000 1.202000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 29 + OH_TTR_1 CB_TTR_4 1 0.000000e+00 2.191514e-06 ; 0.337594 -2.191514e-06 0.000000 1.046000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 30 + OH_TTR_1 C_TTR_4 1 7.329533e-04 1.138530e-06 ; 0.340313 1.179636e-01 0.004726 7.073000e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 31 + OH_TTR_1 N_TTR_5 1 2.086252e-04 1.098094e-07 ; 0.284149 9.909089e-02 0.002935 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 33 + OH_TTR_1 CA_TTR_5 1 0.000000e+00 6.439862e-06 ; 0.369323 -6.439862e-06 0.000000 1.709000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 34 + OH_TTR_1 CB_TTR_5 1 0.000000e+00 2.314651e-06 ; 0.339136 -2.314651e-06 0.000000 1.609000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 35 + OH_TTR_1 C_TTR_5 1 0.000000e+00 1.143382e-06 ; 0.319779 -1.143382e-06 0.000000 7.070000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 36 + OH_TTR_1 O_TTR_5 1 1.062836e-04 1.789328e-08 ; 0.234983 1.578276e-01 0.012934 2.380000e-05 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 37 + OH_TTR_1 N_TTR_6 1 8.145133e-04 1.408016e-06 ; 0.346432 1.177955e-01 0.004706 8.411250e-05 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 38 + OH_TTR_1 CA_TTR_6 1 0.000000e+00 6.332104e-06 ; 0.368804 -6.332104e-06 0.000000 1.491000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 39 + OH_TTR_1 CB_TTR_6 1 0.000000e+00 3.013244e-06 ; 0.346673 -3.013244e-06 0.000000 1.276000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 40 + OH_TTR_1 CG_TTR_6 1 0.000000e+00 6.664720e-06 ; 0.370381 -6.664720e-06 0.000000 2.272000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 41 + OH_TTR_1 CD1_TTR_6 1 0.000000e+00 2.351139e-06 ; 0.339578 -2.351139e-06 0.000000 1.828000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 42 + OH_TTR_1 CD2_TTR_6 1 0.000000e+00 2.351139e-06 ; 0.339578 -2.351139e-06 0.000000 1.828000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 43 + OH_TTR_1 C_TTR_6 1 7.728176e-04 8.341845e-07 ; 0.320281 1.789913e-01 0.022072 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 44 + OH_TTR_1 O_TTR_6 1 1.256551e-04 2.256666e-08 ; 0.237528 1.749173e-01 0.019914 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 45 + OH_TTR_1 N_TTR_7 1 4.996808e-04 3.790593e-07 ; 0.301997 1.646714e-01 0.015374 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 46 + OH_TTR_1 CA_TTR_7 1 0.000000e+00 6.281810e-06 ; 0.368559 -6.281810e-06 0.000000 1.399000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 47 + OH_TTR_1 CB_TTR_7 1 0.000000e+00 3.019204e-06 ; 0.346730 -3.019204e-06 0.000000 1.296000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 48 + OH_TTR_1 CG_TTR_7 1 0.000000e+00 6.268211e-06 ; 0.368492 -6.268211e-06 0.001125 2.208000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 49 + OH_TTR_1 CD1_TTR_7 1 0.000000e+00 2.159186e-06 ; 0.337177 -2.159186e-06 0.001380 1.840000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 50 + OH_TTR_1 CD2_TTR_7 1 0.000000e+00 2.159186e-06 ; 0.337177 -2.159186e-06 0.001380 1.840000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 10 51 + OH_TTR_1 C_TTR_7 1 6.504674e-04 6.670494e-07 ; 0.317557 1.585744e-01 0.013180 2.997500e-06 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 52 + OH_TTR_1 O_TTR_7 1 1.351886e-04 4.720733e-08 ; 0.265366 9.678560e-02 0.002769 1.000900e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 53 + OH_TTR_1 N_TTR_8 1 2.647968e-04 1.128083e-07 ; 0.274308 1.553906e-01 0.012162 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 10 54 + OH_TTR_1 CA_TTR_8 1 0.000000e+00 6.204796e-06 ; 0.368180 -6.204796e-06 0.000000 1.269000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 55 + OH_TTR_1 CB_TTR_8 1 0.000000e+00 3.067481e-06 ; 0.347188 -3.067481e-06 0.000000 1.470000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 56 + OH_TTR_1 OG_TTR_8 1 0.000000e+00 5.243901e-07 ; 0.299666 -5.243901e-07 0.000000 9.710000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 57 + OH_TTR_1 C_TTR_8 1 4.965185e-04 7.365718e-07 ; 0.337712 8.367502e-02 0.001988 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 58 + OH_TTR_1 O_TTR_8 1 1.735816e-04 8.672865e-08 ; 0.281693 8.685304e-02 0.002154 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 10 59 + OH_TTR_1 CA_TTR_9 1 3.408539e-03 1.233084e-05 ; 0.391806 2.355505e-01 0.465722 9.250000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 61 + OH_TTR_1 CB_TTR_9 1 7.056204e-04 5.465635e-07 ; 0.303048 2.277412e-01 0.497307 1.214000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 62 + OH_TTR_1 CG_TTR_9 1 7.565180e-04 6.494971e-07 ; 0.308290 2.202933e-01 0.479497 1.425000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 63 + OH_TTR_1 CD_TTR_9 1 2.847452e-03 9.995831e-06 ; 0.389847 2.027842e-01 0.218042 1.029000e-03 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 10 64 + OH_TTR_1 C_TTR_9 1 1.995655e-03 4.744434e-06 ; 0.365328 2.098585e-01 0.178964 2.600000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 65 + OH_TTR_1 O_TTR_9 1 5.471720e-04 4.163000e-07 ; 0.302144 1.797965e-01 0.080896 2.310000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 10 66 + OH_TTR_1 N_TTR_10 1 9.711162e-04 1.427404e-06 ; 0.337194 1.651716e-01 0.054975 1.770000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 10 67 + OH_TTR_1 CA_TTR_10 1 5.055354e-03 2.616017e-05 ; 0.415893 2.442320e-01 0.493929 7.800000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 68 + OH_TTR_1 CB_TTR_10 1 1.815581e-03 3.327200e-06 ; 0.349819 2.476807e-01 0.733171 1.057000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 69 + OH_TTR_1 CG_TTR_10 1 2.466754e-03 8.086143e-06 ; 0.385421 1.881266e-01 0.109202 7.590000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 70 + OH_TTR_1 CD1_TTR_10 1 1.427305e-03 2.784829e-06 ; 0.353493 1.828837e-01 0.121011 9.660000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 71 + OH_TTR_1 CD2_TTR_10 1 1.427305e-03 2.784829e-06 ; 0.353493 1.828837e-01 0.121011 9.660000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 72 + OH_TTR_1 CE1_TTR_10 1 4.327043e-04 4.608546e-07 ; 0.319567 1.015683e-01 0.003124 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 73 + OH_TTR_1 CE2_TTR_10 1 4.327043e-04 4.608546e-07 ; 0.319567 1.015683e-01 0.003124 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 10 74 + OH_TTR_1 CZ_TTR_10 1 0.000000e+00 1.254785e-06 ; 0.322266 -1.254785e-06 0.000157 1.436000e-03 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 75 + OH_TTR_1 OH_TTR_10 1 0.000000e+00 5.539287e-07 ; 0.301038 -5.539287e-07 0.000020 1.489000e-03 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 76 + OH_TTR_1 C_TTR_10 1 1.550062e-03 2.660814e-06 ; 0.346028 2.257479e-01 0.272290 3.000000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 77 + OH_TTR_1 O_TTR_10 1 2.882347e-04 1.045792e-07 ; 0.267065 1.986037e-01 0.132942 3.700000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 10 78 + OH_TTR_1 N_TTR_11 1 1.082741e-03 1.309138e-06 ; 0.326395 2.238739e-01 0.259141 2.000000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 10 79 + OH_TTR_1 CA_TTR_11 1 2.367634e-03 5.816129e-06 ; 0.367327 2.409545e-01 0.738107 1.271000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 10 80 + OH_TTR_1 CB_TTR_11 1 2.024313e-03 4.226853e-06 ; 0.357511 2.423696e-01 0.744515 1.235000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 10 81 + OH_TTR_1 OG_TTR_11 1 3.222553e-04 1.025018e-07 ; 0.261269 2.532845e-01 0.563512 6.330000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 10 82 + OH_TTR_1 C_TTR_11 1 7.608543e-04 5.853766e-07 ; 0.302707 2.472337e-01 0.558676 8.150000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 10 83 + OH_TTR_1 O1_TTR_11 1 1.678795e-04 2.916807e-08 ; 0.236221 2.415615e-01 0.413456 6.470000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 10 84 + OH_TTR_1 O2_TTR_11 1 1.678795e-04 2.916807e-08 ; 0.236221 2.415615e-01 0.413456 6.470000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 10 85 + C_TTR_1 C_TTR_1 1 6.281714e-03 3.761438e-05 ; 0.426134 2.622662e-01 0.714384 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 11 + C_TTR_1 O_TTR_1 1 1.298794e-03 1.535739e-06 ; 0.325184 2.746015e-01 0.989531 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 11 12 + C_TTR_1 N_TTR_2 1 2.526017e-03 5.807389e-06 ; 0.363293 2.746828e-01 0.991658 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 11 13 + C_TTR_1 CA_TTR_2 1 7.860904e-03 5.620144e-05 ; 0.438914 2.748764e-01 0.996742 1.800000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 14 + C_TTR_1 CB_TTR_2 1 6.614171e-03 3.996967e-05 ; 0.426785 2.736279e-01 0.964408 1.160000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 15 + C_TTR_1 OG1_TTR_2 1 1.462966e-03 3.358754e-06 ; 0.363210 1.593053e-01 0.047084 3.100000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 16 + C_TTR_1 CG2_TTR_2 1 3.502041e-03 1.603034e-05 ; 0.407477 1.912668e-01 0.109522 1.140000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 11 17 + C_TTR_1 C_TTR_2 1 6.045822e-03 3.616874e-05 ; 0.426069 2.526488e-01 0.554129 1.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 18 + C_TTR_1 O_TTR_2 1 2.356034e-03 5.121242e-06 ; 0.359914 2.709742e-01 0.899125 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 11 19 + C_TTR_1 CG1_TTR_3 1 2.837892e-03 2.364090e-05 ; 0.450241 8.516633e-02 0.006644 4.900000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 11 23 + C_TTR_1 CD_TTR_3 1 2.944753e-03 1.597325e-05 ; 0.419171 1.357202e-01 0.025254 1.820000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 11 25 + C_TTR_1 CG_TTR_6 1 2.264403e-03 1.018842e-05 ; 0.406311 1.258173e-01 0.005763 1.993900e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 11 41 + C_TTR_1 CD1_TTR_6 1 1.385239e-03 4.151218e-06 ; 0.379701 1.155618e-01 0.004448 1.887650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 11 42 + C_TTR_1 CD2_TTR_6 1 1.385239e-03 4.151218e-06 ; 0.379701 1.155618e-01 0.004448 1.887650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 11 43 + C_TTR_1 CB_TTR_8 1 5.149499e-04 8.154107e-07 ; 0.341404 8.130057e-02 0.001873 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 11 56 + C_TTR_1 CD1_TTR_10 1 2.718022e-03 1.645372e-05 ; 0.426909 1.122489e-01 0.013586 8.500000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 71 + C_TTR_1 CD2_TTR_10 1 2.718022e-03 1.645372e-05 ; 0.426909 1.122489e-01 0.013586 8.500000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 72 + C_TTR_1 CE1_TTR_10 1 2.912753e-03 1.100485e-05 ; 0.394651 1.927361e-01 0.113856 1.890000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 73 + C_TTR_1 CE2_TTR_10 1 2.912753e-03 1.100485e-05 ; 0.394651 1.927361e-01 0.113856 1.890000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 74 + C_TTR_1 CZ_TTR_10 1 2.864419e-03 1.046547e-05 ; 0.392452 1.959991e-01 0.124104 1.960000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 75 + C_TTR_1 OH_TTR_10 1 1.160069e-03 1.593946e-06 ; 0.333425 2.110738e-01 0.184802 4.520000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 76 + C_TTR_1 CA_TTR_11 1 7.361425e-03 8.382147e-05 ; 0.474314 1.616250e-01 0.050059 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 11 80 + C_TTR_1 CB_TTR_11 1 4.189441e-03 1.990043e-05 ; 0.410000 2.204905e-01 0.236987 1.190000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 11 81 + C_TTR_1 OG_TTR_11 1 7.403425e-04 5.820694e-07 ; 0.303802 2.354131e-01 0.351480 6.200000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 11 82 + C_TTR_1 C_TTR_11 1 2.055204e-03 1.402594e-05 ; 0.435525 7.528664e-02 0.005118 9.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 11 83 + C_TTR_1 O1_TTR_11 1 1.737184e-03 4.492416e-06 ; 0.370486 1.679391e-01 0.059144 1.000000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 11 84 + C_TTR_1 O2_TTR_11 1 1.737184e-03 4.492416e-06 ; 0.370486 1.679391e-01 0.059144 1.000000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 11 85 + O_TTR_1 O_TTR_1 1 6.544914e-03 4.034585e-05 ; 0.428202 2.654294e-01 0.776634 9.200000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 12 12 + O_TTR_1 N_TTR_2 1 2.762218e-04 6.937387e-08 ; 0.251183 2.749540e-01 0.998787 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 12 13 + O_TTR_1 CA_TTR_2 1 1.370912e-03 1.708675e-06 ; 0.328051 2.749794e-01 0.999455 3.900000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 14 + O_TTR_1 CB_TTR_2 1 1.164613e-03 1.233569e-06 ; 0.319274 2.748781e-01 0.996785 1.380000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 15 + O_TTR_1 OG1_TTR_2 1 6.657547e-04 4.586200e-07 ; 0.297182 2.416103e-01 0.413989 6.900000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 16 + O_TTR_1 CG2_TTR_2 1 9.249903e-04 9.896746e-07 ; 0.319810 2.161334e-01 0.211225 1.440000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 12 17 + O_TTR_1 C_TTR_2 1 1.737050e-03 2.763997e-06 ; 0.341681 2.729148e-01 0.946412 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 18 + O_TTR_1 O_TTR_2 1 5.150116e-04 2.411363e-07 ; 0.278660 2.749866e-01 0.999646 4.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 12 19 + O_TTR_1 CA_TTR_3 1 2.660799e-03 1.926394e-05 ; 0.439834 9.187963e-02 0.007933 2.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 21 + O_TTR_1 CG1_TTR_3 1 1.603571e-03 3.847633e-06 ; 0.365890 1.670793e-01 0.057816 7.100000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 12 23 + O_TTR_1 CD_TTR_3 1 9.059079e-04 1.344358e-06 ; 0.337732 1.526136e-01 0.039456 1.860000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 12 25 + O_TTR_1 O_TTR_3 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 27 + O_TTR_1 O_TTR_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 32 + O_TTR_1 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 37 + O_TTR_1 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 45 + O_TTR_1 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 53 + O_TTR_1 CB_TTR_8 1 2.347941e-04 1.698588e-07 ; 0.299617 8.113836e-02 0.001865 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 12 56 + O_TTR_1 O_TTR_8 1 8.155351e-04 2.163032e-06 ; 0.372052 7.687097e-02 0.001674 1.001850e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 12 59 + O_TTR_1 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 66 + O_TTR_1 CE1_TTR_10 1 8.232013e-04 9.359780e-07 ; 0.323067 1.810033e-01 0.083516 2.520000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 73 + O_TTR_1 CE2_TTR_10 1 8.232013e-04 9.359780e-07 ; 0.323067 1.810033e-01 0.083516 2.520000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 74 + O_TTR_1 CZ_TTR_10 1 9.840004e-04 1.425874e-06 ; 0.336394 1.697654e-01 0.062067 2.670000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 12 75 + O_TTR_1 OH_TTR_10 1 3.251515e-04 1.431565e-07 ; 0.275817 1.846293e-01 0.091910 4.320000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 76 + O_TTR_1 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 12 78 + O_TTR_1 CA_TTR_11 1 2.408127e-03 1.024499e-05 ; 0.402537 1.415101e-01 0.029427 6.200000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 12 80 + O_TTR_1 CB_TTR_11 1 1.411962e-03 2.455451e-06 ; 0.346778 2.029807e-01 0.149235 1.600000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 12 81 + O_TTR_1 OG_TTR_11 1 3.945399e-04 1.668501e-07 ; 0.273972 2.332359e-01 0.331838 1.240000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 12 82 + O_TTR_1 O1_TTR_11 1 1.356030e-03 2.448017e-06 ; 0.348945 1.877864e-01 0.099903 3.010000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 12 84 + O_TTR_1 O2_TTR_11 1 1.356030e-03 2.448017e-06 ; 0.348945 1.877864e-01 0.099903 3.010000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 12 85 + N_TTR_2 N_TTR_2 1 2.094941e-03 8.168234e-06 ; 0.396728 1.343246e-01 0.024340 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 13 13 + N_TTR_2 CA_TTR_2 1 6.177573e-03 3.473010e-05 ; 0.421678 2.747070e-01 0.992291 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 14 + N_TTR_2 CB_TTR_2 1 8.859924e-03 7.238593e-05 ; 0.448784 2.711102e-01 0.902361 3.900000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 15 + N_TTR_2 OG1_TTR_2 1 1.105142e-03 2.431366e-06 ; 0.360638 1.255815e-01 0.019321 1.000000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 16 + N_TTR_2 CG2_TTR_2 1 3.801182e-03 1.954685e-05 ; 0.415457 1.847994e-01 0.092324 3.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 13 17 + N_TTR_2 C_TTR_2 1 1.929126e-03 1.024814e-05 ; 0.417716 9.078538e-02 0.007707 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 18 + N_TTR_2 O_TTR_2 1 2.406185e-03 5.479519e-06 ; 0.362718 2.641530e-01 0.750888 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 13 19 + N_TTR_2 CD_TTR_3 1 2.475439e-03 1.298045e-05 ; 0.416811 1.180197e-01 0.015823 1.010000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 13 25 + N_TTR_2 CB_TTR_4 1 2.715638e-03 1.420186e-05 ; 0.416625 1.298191e-01 0.006376 2.246425e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 30 + N_TTR_2 C_TTR_4 1 1.150390e-03 3.626388e-06 ; 0.382917 9.123387e-02 0.002407 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 13 31 + N_TTR_2 O_TTR_4 1 2.262946e-04 1.203587e-07 ; 0.284643 1.063680e-01 0.003527 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 13 32 + N_TTR_2 CA_TTR_5 1 4.697863e-03 3.567226e-05 ; 0.443341 1.546714e-01 0.011943 1.040675e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 13 34 + N_TTR_2 CG_TTR_6 1 2.656717e-03 1.665703e-05 ; 0.429413 1.059334e-01 0.003488 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 13 41 + N_TTR_2 CD1_TTR_6 1 1.134311e-03 4.101335e-06 ; 0.391771 7.842938e-02 0.001742 6.775000e-07 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 42 + N_TTR_2 CD2_TTR_6 1 1.134311e-03 4.101335e-06 ; 0.391771 7.842938e-02 0.001742 6.775000e-07 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 13 43 + N_TTR_2 CB_TTR_8 1 8.105581e-04 1.985534e-06 ; 0.367155 8.272390e-02 0.001941 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 13 56 + N_TTR_2 CE1_TTR_10 1 1.947445e-03 5.421528e-06 ; 0.375067 1.748835e-01 0.071051 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 73 + N_TTR_2 CE2_TTR_10 1 1.947445e-03 5.421528e-06 ; 0.375067 1.748835e-01 0.071051 1.020000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 74 + N_TTR_2 CZ_TTR_10 1 2.442336e-03 1.045277e-05 ; 0.402937 1.426657e-01 0.030339 1.130000e-04 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 13 75 + N_TTR_2 OH_TTR_10 1 1.064417e-03 1.393820e-06 ; 0.330762 2.032154e-01 0.150163 2.800000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 76 + N_TTR_2 CA_TTR_11 1 4.735749e-03 4.604984e-05 ; 0.461998 1.217557e-01 0.017464 6.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 13 80 + N_TTR_2 CB_TTR_11 1 4.048670e-03 2.103716e-05 ; 0.416178 1.947950e-01 0.120219 3.800000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 13 81 + N_TTR_2 OG_TTR_11 1 1.168603e-03 1.418842e-06 ; 0.326621 2.406246e-01 0.403350 2.200000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 13 82 + CA_TTR_2 CA_TTR_2 1 6.720196e-03 4.105696e-05 ; 0.427564 2.749902e-01 0.999740 4.100000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 14 + CA_TTR_2 CB_TTR_2 1 5.308657e-03 2.562029e-05 ; 0.411087 2.749953e-01 0.999877 2.430000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 15 + CA_TTR_2 OG1_TTR_2 1 3.866995e-03 1.404998e-05 ; 0.392088 2.660797e-01 0.790089 8.300000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 16 + CA_TTR_2 CG2_TTR_2 1 5.359777e-03 2.613453e-05 ; 0.411792 2.748012e-01 0.994764 2.740000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 17 + CA_TTR_2 C_TTR_2 1 4.760016e-03 2.059901e-05 ; 0.403682 2.749860e-01 0.999630 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 18 + CA_TTR_2 O_TTR_2 1 7.854054e-04 5.608016e-07 ; 0.298964 2.749910e-01 0.999763 1.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 14 19 + CA_TTR_2 N_TTR_3 1 1.032507e-02 9.802927e-05 ; 0.460162 2.718758e-01 0.920795 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 14 20 + CA_TTR_2 CA_TTR_3 1 2.666395e-02 6.464351e-04 ; 0.537981 2.749564e-01 0.998850 4.300000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 21 + CA_TTR_2 CB_TTR_3 1 3.128241e-02 9.555003e-04 ; 0.559099 2.560411e-01 0.606071 1.030000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 22 + CA_TTR_2 CG1_TTR_3 1 1.866014e-02 3.958822e-04 ; 0.526149 2.198890e-01 0.233252 1.510000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 14 23 + CA_TTR_2 CG2_TTR_3 1 1.461838e-02 2.606077e-04 ; 0.511110 2.049986e-01 0.157405 1.430000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 24 + CA_TTR_2 CD_TTR_3 1 9.661299e-03 1.213276e-04 ; 0.482119 1.923319e-01 0.112647 4.610000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 25 + CA_TTR_2 N_TTR_6 1 3.909416e-03 3.720518e-05 ; 0.460343 1.026976e-01 0.003214 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 14 38 + CA_TTR_2 CB_TTR_6 1 8.406996e-03 1.270437e-04 ; 0.497224 1.390813e-01 0.008056 1.077125e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 14 40 + CA_TTR_2 CG_TTR_6 1 0.000000e+00 6.673013e-05 ; 0.448773 -6.673013e-05 0.000000 7.980000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 41 + CA_TTR_2 CD1_TTR_6 1 0.000000e+00 2.436947e-05 ; 0.412639 -2.436947e-05 0.000000 8.500000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 42 + CA_TTR_2 CD2_TTR_6 1 0.000000e+00 2.436947e-05 ; 0.412639 -2.436947e-05 0.000000 8.500000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 14 43 + CA_TTR_2 CG_TTR_7 1 5.117987e-03 8.710040e-05 ; 0.507170 7.518275e-02 0.001605 1.727200e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 14 49 + CA_TTR_2 CA_TTR_8 1 4.316825e-03 4.061997e-05 ; 0.459476 1.146910e-01 0.004352 2.188000e-05 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 14 55 + CA_TTR_2 C_TTR_8 1 1.192888e-03 4.367321e-06 ; 0.392587 8.145622e-02 0.001880 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 14 58 + CA_TTR_2 O_TTR_8 1 2.309175e-04 1.636503e-07 ; 0.298591 8.145864e-02 0.001880 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 14 59 + CA_TTR_2 CA_TTR_9 1 2.718951e-02 7.049592e-04 ; 0.544035 2.621675e-01 0.712523 2.380000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 61 + CA_TTR_2 CB_TTR_9 1 1.259886e-02 1.449632e-04 ; 0.475139 2.737441e-01 0.967373 4.040000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 14 62 + CA_TTR_2 CG_TTR_9 1 1.697094e-02 2.745157e-04 ; 0.502895 2.622916e-01 0.729520 7.150000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 14 63 + CA_TTR_2 CD_TTR_9 1 4.091285e-03 5.340038e-05 ; 0.485230 7.836373e-02 0.001739 1.557150e-04 0.001408 0.000240 2.797701e-05 0.605250 True native_MD 14 64 + CA_TTR_2 C_TTR_9 1 6.173157e-03 9.315235e-05 ; 0.497105 1.022730e-01 0.010439 2.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 65 + CA_TTR_2 CA_TTR_10 1 2.723549e-02 8.886440e-04 ; 0.565282 2.086808e-01 0.173483 1.790000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 68 + CA_TTR_2 CE1_TTR_10 1 7.316923e-03 7.547081e-05 ; 0.466561 1.773446e-01 0.075823 5.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 73 + CA_TTR_2 CE2_TTR_10 1 7.316923e-03 7.547081e-05 ; 0.466561 1.773446e-01 0.075823 5.970000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 74 + CA_TTR_2 CZ_TTR_10 1 8.201287e-03 9.151655e-05 ; 0.472719 1.837403e-01 0.089777 6.670000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 75 + CA_TTR_2 OH_TTR_10 1 2.524869e-03 7.510654e-06 ; 0.379233 2.121974e-01 0.260840 9.600000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 76 + CA_TTR_2 C_TTR_10 1 1.183155e-02 1.694075e-04 ; 0.492775 2.065812e-01 0.164124 2.300000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 14 77 + CA_TTR_2 O_TTR_10 1 6.458634e-03 4.332987e-05 ; 0.434285 2.406767e-01 0.403905 7.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 14 78 + CA_TTR_2 N_TTR_11 1 5.467401e-03 5.934221e-05 ; 0.470541 1.259326e-01 0.019501 3.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 14 79 + CA_TTR_2 CA_TTR_11 1 2.570017e-02 6.136207e-04 ; 0.536612 2.690989e-01 0.855676 2.550000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 14 80 + CA_TTR_2 CB_TTR_11 1 1.494596e-02 2.060660e-04 ; 0.489682 2.710073e-01 0.899913 4.500000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 14 81 + CA_TTR_2 OG_TTR_11 1 3.147467e-03 9.259820e-06 ; 0.378536 2.674607e-01 0.819439 1.980000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 14 82 + CB_TTR_2 CB_TTR_2 1 4.867722e-03 2.154178e-05 ; 0.405191 2.749856e-01 0.999620 3.730000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 15 + CB_TTR_2 OG1_TTR_2 1 2.073088e-03 3.917231e-06 ; 0.351609 2.742813e-01 0.981196 2.170000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 16 + CB_TTR_2 CG2_TTR_2 1 3.755907e-03 1.282798e-05 ; 0.388067 2.749232e-01 0.997974 5.310000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 17 + CB_TTR_2 C_TTR_2 1 1.097193e-02 1.096123e-04 ; 0.464083 2.745661e-01 0.988606 1.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 18 + CB_TTR_2 O_TTR_2 1 3.003837e-03 8.208458e-06 ; 0.373908 2.748092e-01 0.994972 3.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 19 + CB_TTR_2 N_TTR_3 1 9.436062e-03 8.397570e-05 ; 0.455226 2.650745e-01 0.769388 6.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 20 + CB_TTR_2 CA_TTR_3 1 3.178806e-02 9.836195e-04 ; 0.560308 2.568271e-01 0.618785 1.690000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 21 + CB_TTR_2 CB_TTR_3 1 2.018342e-02 6.685936e-04 ; 0.566710 1.523237e-01 0.039155 4.700000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 22 + CB_TTR_2 CD_TTR_3 1 5.205996e-03 9.603995e-05 ; 0.514033 7.054979e-02 0.006117 9.490000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 25 + CB_TTR_2 O_TTR_3 1 3.065442e-03 2.435685e-05 ; 0.446706 9.645067e-02 0.008951 6.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 27 + CB_TTR_2 CB_TTR_5 1 0.000000e+00 2.388103e-05 ; 0.411944 -2.388103e-05 0.000000 7.320000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 35 + CB_TTR_2 CG_TTR_6 1 0.000000e+00 7.217600e-05 ; 0.451717 -7.217600e-05 0.000000 1.459000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 41 + CB_TTR_2 CD1_TTR_6 1 0.000000e+00 2.566884e-05 ; 0.414429 -2.566884e-05 0.000000 1.265000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 42 + CB_TTR_2 CD2_TTR_6 1 0.000000e+00 2.566884e-05 ; 0.414429 -2.566884e-05 0.000000 1.265000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 43 + CB_TTR_2 C_TTR_6 1 1.126538e-03 3.559336e-06 ; 0.383063 8.913795e-02 0.002282 2.003875e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 44 + CB_TTR_2 CG_TTR_7 1 0.000000e+00 6.890993e-05 ; 0.449977 -6.890993e-05 0.000000 1.016000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 49 + CB_TTR_2 CD1_TTR_7 1 0.000000e+00 2.458879e-05 ; 0.412947 -2.458879e-05 0.000000 9.090000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 50 + CB_TTR_2 CD2_TTR_7 1 0.000000e+00 2.458879e-05 ; 0.412947 -2.458879e-05 0.000000 9.090000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 15 51 + CB_TTR_2 C_TTR_7 1 1.778468e-03 8.821439e-06 ; 0.412967 8.963814e-02 0.002311 1.001625e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 52 + CB_TTR_2 O_TTR_7 1 4.541908e-04 6.231924e-07 ; 0.333348 8.275506e-02 0.001943 2.005025e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 15 53 + CB_TTR_2 N_TTR_8 1 1.740067e-03 8.433565e-06 ; 0.411378 8.975540e-02 0.002318 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 15 54 + CB_TTR_2 CA_TTR_8 1 0.000000e+00 6.581433e-05 ; 0.448257 -6.581433e-05 0.000000 7.210000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 55 + CB_TTR_2 CB_TTR_8 1 0.000000e+00 3.309155e-05 ; 0.423295 -3.309155e-05 0.000000 9.380000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 15 56 + CB_TTR_2 C_TTR_8 1 2.375036e-03 1.494107e-05 ; 0.429654 9.438409e-02 0.002606 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 15 58 + CB_TTR_2 O_TTR_8 1 3.939553e-04 4.762676e-07 ; 0.326388 8.146721e-02 0.001880 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 15 59 + CB_TTR_2 CA_TTR_9 1 1.196932e-02 1.320347e-04 ; 0.471813 2.712633e-01 0.998302 7.720000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 61 + CB_TTR_2 CB_TTR_9 1 4.779651e-03 2.165731e-05 ; 0.406788 2.637108e-01 0.999959 9.440000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 62 + CB_TTR_2 CG_TTR_9 1 1.210486e-02 1.451653e-04 ; 0.478429 2.523461e-01 0.957209 1.220000e-03 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 63 + CB_TTR_2 CD_TTR_9 1 8.707670e-03 1.901333e-04 ; 0.528680 9.969784e-02 0.012124 8.710000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 15 64 + CB_TTR_2 C_TTR_9 1 8.594159e-03 6.790198e-05 ; 0.446286 2.719345e-01 0.922223 1.590000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 65 + CB_TTR_2 O_TTR_9 1 4.381637e-03 1.883213e-05 ; 0.403222 2.548668e-01 0.587562 2.200000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 66 + CB_TTR_2 N_TTR_10 1 5.631385e-03 2.926556e-05 ; 0.416189 2.709029e-01 0.897433 8.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 67 + CB_TTR_2 CA_TTR_10 1 1.290848e-02 1.516337e-04 ; 0.476782 2.747227e-01 0.992703 6.340000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 68 + CB_TTR_2 CB_TTR_10 1 1.694548e-02 3.915753e-04 ; 0.533696 1.833295e-01 0.099882 7.880000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 15 69 + CB_TTR_2 CD1_TTR_10 1 0.000000e+00 1.315494e-05 ; 0.391974 -1.315494e-05 0.000000 7.420000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 71 + CB_TTR_2 CD2_TTR_10 1 0.000000e+00 1.315494e-05 ; 0.391974 -1.315494e-05 0.000000 7.420000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 72 + CB_TTR_2 CE1_TTR_10 1 0.000000e+00 1.387543e-05 ; 0.393720 -1.387543e-05 0.000000 1.108000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 73 + CB_TTR_2 CE2_TTR_10 1 0.000000e+00 1.387543e-05 ; 0.393720 -1.387543e-05 0.000000 1.108000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 74 + CB_TTR_2 CZ_TTR_10 1 0.000000e+00 1.428029e-05 ; 0.394665 -1.428029e-05 0.000000 1.388000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 75 + CB_TTR_2 OH_TTR_10 1 0.000000e+00 9.397862e-05 ; 0.461763 -9.397862e-05 0.005083 1.512000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 76 + CB_TTR_2 C_TTR_10 1 3.805361e-03 1.317531e-05 ; 0.388950 2.747710e-01 0.993970 1.250000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 77 + CB_TTR_2 O_TTR_10 1 9.602111e-04 8.414293e-07 ; 0.309344 2.739402e-01 0.972396 2.250000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 15 78 + CB_TTR_2 N_TTR_11 1 5.578267e-03 2.849195e-05 ; 0.414990 2.730338e-01 0.949393 4.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 15 79 + CB_TTR_2 CA_TTR_11 1 7.262026e-03 5.016934e-05 ; 0.436412 2.627951e-01 0.999845 9.670000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 15 80 + CB_TTR_2 CB_TTR_11 1 5.256747e-03 2.650129e-05 ; 0.414087 2.606797e-01 0.995379 1.018000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 15 81 + CB_TTR_2 OG_TTR_11 1 9.918747e-04 9.013053e-07 ; 0.311221 2.728863e-01 0.945700 4.540000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 15 82 + CB_TTR_2 C_TTR_11 1 6.988656e-03 9.375974e-05 ; 0.487458 1.302300e-01 0.021845 4.740000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 15 83 + OG1_TTR_2 OG1_TTR_2 1 3.868217e-04 1.746007e-07 ; 0.276963 2.142475e-01 0.200961 7.600000e-05 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 16 16 + OG1_TTR_2 CG2_TTR_2 1 1.053025e-03 1.093997e-06 ; 0.318246 2.533970e-01 0.565189 2.850000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 16 17 + OG1_TTR_2 C_TTR_2 1 2.228590e-03 6.489284e-06 ; 0.377886 1.913390e-01 0.109731 2.000000e-06 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 18 + OG1_TTR_2 O_TTR_2 1 5.958301e-04 4.270089e-07 ; 0.299148 2.078490e-01 0.169713 1.500000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 19 + OG1_TTR_2 CA_TTR_8 1 4.141385e-04 4.328601e-07 ; 0.318567 9.905662e-02 0.002932 1.850250e-04 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 16 55 + OG1_TTR_2 CA_TTR_9 1 1.911405e-03 5.094261e-06 ; 0.372353 1.792934e-01 0.079828 2.170000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 61 + OG1_TTR_2 CB_TTR_9 1 6.467887e-04 5.739755e-07 ; 0.309995 1.822097e-01 0.086220 3.650000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 62 + OG1_TTR_2 CG_TTR_9 1 5.725826e-04 5.163442e-07 ; 0.310826 1.587366e-01 0.046382 5.400000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 63 + OG1_TTR_2 CD_TTR_9 1 2.810258e-03 1.506285e-05 ; 0.418338 1.310766e-01 0.022339 3.020000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 16 64 + OG1_TTR_2 C_TTR_9 1 7.137441e-04 7.728407e-07 ; 0.320448 1.647916e-01 0.054426 1.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 65 + OG1_TTR_2 O_TTR_9 1 1.623937e-04 4.174620e-08 ; 0.252159 1.579289e-01 0.045403 6.200000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 66 + OG1_TTR_2 N_TTR_10 1 1.118151e-03 1.904684e-06 ; 0.345584 1.641037e-01 0.053446 3.000000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 16 67 + OG1_TTR_2 CA_TTR_10 1 6.362575e-03 3.922672e-05 ; 0.428211 2.580024e-01 0.638296 1.500000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 68 + OG1_TTR_2 CE1_TTR_10 1 3.470464e-04 3.134877e-07 ; 0.310913 9.604939e-02 0.002718 2.001650e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 73 + OG1_TTR_2 CE2_TTR_10 1 3.470464e-04 3.134877e-07 ; 0.310913 9.604939e-02 0.002718 2.001650e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 74 + OG1_TTR_2 CZ_TTR_10 1 3.669852e-04 3.998364e-07 ; 0.320779 8.420829e-02 0.002015 4.675250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 16 75 + OG1_TTR_2 OH_TTR_10 1 0.000000e+00 5.074622e-07 ; 0.298848 -5.074622e-07 0.000000 7.600000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 16 76 + OG1_TTR_2 C_TTR_10 1 1.430976e-03 1.901392e-06 ; 0.331568 2.692361e-01 0.858781 3.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 77 + OG1_TTR_2 O_TTR_10 1 2.096132e-04 4.080314e-08 ; 0.240739 2.692053e-01 0.858084 9.200000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 16 78 + OG1_TTR_2 N_TTR_11 1 1.214388e-03 1.398257e-06 ; 0.323746 2.636746e-01 0.741458 1.400000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 16 79 + OG1_TTR_2 CA_TTR_11 1 1.686926e-03 2.601914e-06 ; 0.339912 2.734257e-01 0.959271 2.460000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 16 80 + OG1_TTR_2 CB_TTR_11 1 9.767433e-04 8.737433e-07 ; 0.310409 2.729713e-01 0.947827 3.350000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 16 81 + OG1_TTR_2 OG_TTR_11 1 2.253185e-04 4.674193e-08 ; 0.243305 2.715358e-01 0.912563 2.070000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 16 82 + OG1_TTR_2 C_TTR_11 1 1.651191e-03 5.469536e-06 ; 0.386093 1.246190e-01 0.018836 1.650000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 16 83 + CG2_TTR_2 CG2_TTR_2 1 2.913878e-03 7.799437e-06 ; 0.372619 2.721569e-01 0.927657 3.500000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 17 + CG2_TTR_2 C_TTR_2 1 6.094291e-03 3.513621e-05 ; 0.423453 2.642600e-01 0.753013 2.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 18 + CG2_TTR_2 O_TTR_2 1 1.431648e-03 1.921563e-06 ; 0.332126 2.666599e-01 0.802290 3.900000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 19 + CG2_TTR_2 N_TTR_3 1 4.179324e-03 2.263441e-05 ; 0.419061 1.929225e-01 0.114418 2.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 20 + CG2_TTR_2 CA_TTR_3 1 1.545520e-02 2.824323e-04 ; 0.513224 2.114341e-01 0.186569 1.830000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 21 + CG2_TTR_2 CD_TTR_3 1 0.000000e+00 8.814465e-06 ; 0.379111 -8.814465e-06 0.000000 8.430000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 25 + CG2_TTR_2 O_TTR_3 1 1.905047e-03 6.807289e-06 ; 0.391001 1.332838e-01 0.023680 8.300000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 27 + CG2_TTR_2 CG_TTR_6 1 0.000000e+00 2.551274e-05 ; 0.414219 -2.551274e-05 0.000000 1.206000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 41 + CG2_TTR_2 CD1_TTR_6 1 0.000000e+00 9.095533e-06 ; 0.380104 -9.095533e-06 0.000000 1.069000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 42 + CG2_TTR_2 CD2_TTR_6 1 0.000000e+00 9.095533e-06 ; 0.380104 -9.095533e-06 0.000000 1.069000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 43 + CG2_TTR_2 CG_TTR_7 1 0.000000e+00 2.447166e-05 ; 0.412783 -2.447166e-05 0.000000 8.770000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 49 + CG2_TTR_2 CD1_TTR_7 1 0.000000e+00 8.737623e-06 ; 0.378834 -8.737623e-06 0.000000 7.900000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 50 + CG2_TTR_2 CD2_TTR_7 1 0.000000e+00 8.737623e-06 ; 0.378834 -8.737623e-06 0.000000 7.900000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 17 51 + CG2_TTR_2 C_TTR_7 1 6.385729e-04 1.081197e-06 ; 0.345236 9.428793e-02 0.002599 6.290750e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 52 + CG2_TTR_2 O_TTR_7 1 3.379128e-04 3.171772e-07 ; 0.312908 9.000098e-02 0.002333 3.925000e-07 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 17 53 + CG2_TTR_2 N_TTR_8 1 7.847717e-04 1.714365e-06 ; 0.360214 8.980972e-02 0.002321 2.170000e-06 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 17 54 + CG2_TTR_2 CB_TTR_8 1 0.000000e+00 1.175376e-05 ; 0.388313 -1.175376e-05 0.000000 8.120000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 17 56 + CG2_TTR_2 C_TTR_8 1 1.453627e-03 5.648897e-06 ; 0.396508 9.351522e-02 0.002549 3.137250e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 58 + CG2_TTR_2 O_TTR_8 1 2.827024e-04 2.555457e-07 ; 0.310949 7.818626e-02 0.001731 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 17 59 + CG2_TTR_2 N_TTR_9 1 4.084396e-03 2.870944e-05 ; 0.437673 1.452684e-01 0.032498 1.600000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 60 + CG2_TTR_2 CA_TTR_9 1 3.071941e-03 8.757106e-06 ; 0.376552 2.694047e-01 0.999726 8.120000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 61 + CG2_TTR_2 CB_TTR_9 1 1.282133e-03 1.560763e-06 ; 0.326764 2.633111e-01 0.999939 9.540000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 62 + CG2_TTR_2 CG_TTR_9 1 1.765754e-03 3.059978e-06 ; 0.346576 2.547311e-01 0.984351 1.178000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 63 + CG2_TTR_2 CD_TTR_9 1 8.222884e-03 6.589615e-05 ; 0.447342 2.565242e-01 0.706168 8.060000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 17 64 + CG2_TTR_2 C_TTR_9 1 2.425921e-03 5.353461e-06 ; 0.360822 2.748265e-01 0.995427 2.340000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 65 + CG2_TTR_2 O_TTR_9 1 7.111421e-04 4.710564e-07 ; 0.295247 2.683984e-01 0.839989 2.620000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 66 + CG2_TTR_2 N_TTR_10 1 1.958113e-03 3.493508e-06 ; 0.348260 2.743808e-01 0.983779 1.140000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 67 + CG2_TTR_2 CA_TTR_10 1 6.289792e-03 3.596955e-05 ; 0.422879 2.749651e-01 0.999078 6.020000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 68 + CG2_TTR_2 CB_TTR_10 1 1.109519e-02 1.468064e-04 ; 0.486334 2.096352e-01 0.193240 7.610000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 17 69 + CG2_TTR_2 CG_TTR_10 1 5.975112e-04 1.129190e-06 ; 0.351617 7.904331e-02 0.001769 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 17 70 + CG2_TTR_2 CD1_TTR_10 1 0.000000e+00 4.735671e-06 ; 0.359983 -4.735671e-06 0.000000 7.110000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 71 + CG2_TTR_2 CD2_TTR_10 1 0.000000e+00 4.735671e-06 ; 0.359983 -4.735671e-06 0.000000 7.110000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 72 + CG2_TTR_2 CE1_TTR_10 1 0.000000e+00 4.955646e-06 ; 0.361347 -4.955646e-06 0.000000 9.970000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 73 + CG2_TTR_2 CE2_TTR_10 1 0.000000e+00 4.955646e-06 ; 0.361347 -4.955646e-06 0.000000 9.970000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 74 + CG2_TTR_2 CZ_TTR_10 1 0.000000e+00 5.076773e-06 ; 0.362075 -5.076773e-06 0.000000 1.201000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 75 + CG2_TTR_2 OH_TTR_10 1 0.000000e+00 2.254114e-06 ; 0.338388 -2.254114e-06 0.000000 1.302000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 17 76 + CG2_TTR_2 C_TTR_10 1 2.718751e-03 6.722118e-06 ; 0.367725 2.748987e-01 0.997329 1.880000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 17 77 + CG2_TTR_2 O_TTR_10 1 7.938462e-04 5.740624e-07 ; 0.299597 2.744439e-01 0.985420 2.770000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 17 78 + CG2_TTR_2 N_TTR_11 1 3.985799e-03 1.505206e-05 ; 0.394621 2.638607e-01 0.745113 6.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 17 79 + CG2_TTR_2 CA_TTR_11 1 7.615202e-03 5.502020e-05 ; 0.439683 2.635000e-01 0.972286 9.230000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 17 80 + CG2_TTR_2 CB_TTR_11 1 5.171294e-03 2.587490e-05 ; 0.413568 2.583805e-01 0.857597 9.320000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 17 81 + CG2_TTR_2 OG_TTR_11 1 1.388157e-03 1.822571e-06 ; 0.330908 2.643216e-01 0.754239 4.750000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 17 82 + C_TTR_2 C_TTR_2 1 6.324640e-03 3.701407e-05 ; 0.424511 2.701748e-01 0.880339 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 18 + C_TTR_2 O_TTR_2 1 1.191222e-03 1.290154e-06 ; 0.320461 2.749692e-01 0.999186 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 18 19 + C_TTR_2 N_TTR_3 1 2.611624e-03 6.203379e-06 ; 0.365275 2.748736e-01 0.996668 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 18 20 + C_TTR_2 CA_TTR_3 1 9.872903e-03 8.866699e-05 ; 0.455917 2.748323e-01 0.995580 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 21 + C_TTR_2 CB_TTR_3 1 9.368221e-03 8.062048e-05 ; 0.452687 2.721503e-01 0.927495 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 22 + C_TTR_2 CG1_TTR_3 1 7.543705e-03 6.034077e-05 ; 0.447203 2.357754e-01 0.354860 1.300000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 18 23 + C_TTR_2 CG2_TTR_3 1 4.012072e-03 1.715821e-05 ; 0.402888 2.345339e-01 0.343412 8.000000e-06 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 18 24 + C_TTR_2 CD_TTR_3 1 3.383708e-03 1.471083e-05 ; 0.403993 1.945758e-01 0.119525 7.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 18 25 + C_TTR_2 C_TTR_3 1 5.143211e-03 3.526091e-05 ; 0.435856 1.875492e-01 0.099279 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 26 + C_TTR_2 O_TTR_3 1 3.291199e-03 1.043572e-05 ; 0.383290 2.594932e-01 0.663931 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 18 27 + C_TTR_2 C_TTR_5 1 2.693638e-03 1.422145e-05 ; 0.417286 1.275483e-01 0.006021 6.430000e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 36 + C_TTR_2 N_TTR_6 1 1.433682e-03 3.866903e-06 ; 0.373094 1.328870e-01 0.006890 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 18 38 + C_TTR_2 CA_TTR_6 1 4.643865e-03 3.902841e-05 ; 0.450903 1.381396e-01 0.007867 1.172500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 18 39 + C_TTR_2 CB_TTR_6 1 2.234123e-03 8.882007e-06 ; 0.398016 1.404892e-01 0.008348 1.191650e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 18 40 + C_TTR_2 CA_TTR_8 1 3.585579e-03 4.178220e-05 ; 0.476144 7.692497e-02 0.001677 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 18 55 + C_TTR_2 CB_TTR_8 1 1.512122e-03 6.994129e-06 ; 0.408186 8.172967e-02 0.001893 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 18 56 + C_TTR_2 C_TTR_8 1 1.685163e-03 8.993111e-06 ; 0.418034 7.894307e-02 0.001764 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 18 58 + C_TTR_2 O_TTR_8 1 2.896961e-04 2.575356e-07 ; 0.310086 8.146816e-02 0.001881 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 18 59 + C_TTR_2 CA_TTR_9 1 1.148904e-02 1.495533e-04 ; 0.485011 2.206539e-01 0.238012 2.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 18 61 + C_TTR_2 CB_TTR_9 1 4.319065e-03 1.741613e-05 ; 0.398958 2.677737e-01 0.826243 4.300000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 18 62 + C_TTR_2 CG_TTR_9 1 7.821166e-03 6.260876e-05 ; 0.447261 2.442575e-01 0.443971 8.000000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 18 63 + C_TTR_2 CE1_TTR_10 1 2.755631e-03 1.287237e-05 ; 0.408858 1.474768e-01 0.034450 1.510000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 73 + C_TTR_2 CE2_TTR_10 1 2.755631e-03 1.287237e-05 ; 0.408858 1.474768e-01 0.034450 1.510000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 74 + C_TTR_2 CZ_TTR_10 1 3.178984e-03 1.785130e-05 ; 0.421596 1.415294e-01 0.029442 2.270000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 18 75 + C_TTR_2 OH_TTR_10 1 1.471953e-03 2.453129e-06 ; 0.344327 2.208042e-01 0.238959 3.350000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 18 76 + O_TTR_2 O_TTR_2 1 6.526407e-03 3.929775e-05 ; 0.426529 2.709697e-01 0.899018 6.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 19 19 + O_TTR_2 N_TTR_3 1 2.906357e-04 7.679421e-08 ; 0.253316 2.749854e-01 0.999614 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 19 20 + O_TTR_2 CA_TTR_3 1 1.951577e-03 3.462545e-06 ; 0.347938 2.749893e-01 0.999717 0.000000e+00 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 21 + O_TTR_2 CB_TTR_3 1 2.332045e-03 4.946801e-06 ; 0.358452 2.748459e-01 0.995939 1.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 22 + O_TTR_2 CG1_TTR_3 1 2.241573e-03 4.773284e-06 ; 0.358683 2.631652e-01 0.731550 3.400000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 19 23 + O_TTR_2 CG2_TTR_3 1 8.265386e-04 7.215186e-07 ; 0.309146 2.367112e-01 0.363740 1.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 19 24 + O_TTR_2 CD_TTR_3 1 8.945355e-04 9.253361e-07 ; 0.318017 2.161900e-01 0.211541 7.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 19 25 + O_TTR_2 C_TTR_3 1 2.784930e-03 7.211798e-06 ; 0.370571 2.688592e-01 0.850275 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 26 + O_TTR_2 O_TTR_3 1 1.137516e-03 1.176386e-06 ; 0.318004 2.749825e-01 0.999539 1.800000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 19 27 + O_TTR_2 O_TTR_4 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 32 + O_TTR_2 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 37 + O_TTR_2 N_TTR_6 1 2.131831e-04 6.883038e-08 ; 0.261922 1.650689e-01 0.015529 6.437500e-06 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 19 38 + O_TTR_2 CB_TTR_6 1 5.636228e-04 5.206696e-07 ; 0.312077 1.525299e-01 0.011315 2.122150e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 19 40 + O_TTR_2 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 45 + O_TTR_2 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 53 + O_TTR_2 O_TTR_8 1 1.709922e-03 9.253521e-06 ; 0.419007 7.899246e-02 0.001767 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 19 59 + O_TTR_2 CA_TTR_9 1 5.166844e-03 3.790252e-05 ; 0.440799 1.760851e-01 0.073342 2.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 19 61 + O_TTR_2 CB_TTR_9 1 1.742843e-03 2.932840e-06 ; 0.344883 2.589214e-01 0.653979 5.900000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 19 62 + O_TTR_2 CG_TTR_9 1 3.072233e-03 1.024113e-05 ; 0.386499 2.304097e-01 0.307969 9.300000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 19 63 + O_TTR_2 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 66 + O_TTR_2 CD1_TTR_10 1 3.142103e-04 2.997633e-07 ; 0.313757 8.233837e-02 0.001922 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 19 71 + O_TTR_2 CD2_TTR_10 1 3.142103e-04 2.997633e-07 ; 0.313757 8.233837e-02 0.001922 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 19 72 + O_TTR_2 CE1_TTR_10 1 1.005767e-03 1.738923e-06 ; 0.346442 1.454300e-01 0.032637 2.490000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 73 + O_TTR_2 CE2_TTR_10 1 1.005767e-03 1.738923e-06 ; 0.346442 1.454300e-01 0.032637 2.490000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 74 + O_TTR_2 CZ_TTR_10 1 1.069319e-03 1.855687e-06 ; 0.346657 1.540457e-01 0.040977 3.320000e-04 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 19 75 + O_TTR_2 OH_TTR_10 1 2.606385e-04 8.031338e-08 ; 0.259891 2.114605e-01 0.186699 3.950000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 19 76 + O_TTR_2 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 19 78 + O_TTR_2 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 19 84 + O_TTR_2 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 19 85 + N_TTR_3 N_TTR_3 1 2.408071e-03 9.359068e-06 ; 0.396516 1.548980e-01 0.041910 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 20 20 + N_TTR_3 CA_TTR_3 1 5.242225e-03 2.498355e-05 ; 0.410226 2.749902e-01 0.999742 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 21 + N_TTR_3 CB_TTR_3 1 9.517768e-03 8.426912e-05 ; 0.454837 2.687459e-01 0.847733 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 22 + N_TTR_3 CG1_TTR_3 1 5.580190e-03 3.343258e-05 ; 0.426174 2.328456e-01 0.328435 6.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 20 23 + N_TTR_3 CG2_TTR_3 1 4.455545e-03 2.175367e-05 ; 0.411881 2.281440e-01 0.290080 8.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 20 24 + N_TTR_3 CD_TTR_3 1 2.556030e-03 9.061260e-06 ; 0.390484 1.802534e-01 0.081878 2.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 20 25 + N_TTR_3 O_TTR_3 1 2.577840e-03 6.935492e-06 ; 0.372938 2.395381e-01 0.391939 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 20 27 + N_TTR_3 CA_TTR_6 1 3.055428e-03 2.971714e-05 ; 0.462015 7.853751e-02 0.001746 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 39 + N_TTR_3 CB_TTR_6 1 2.913870e-03 1.513561e-05 ; 0.416155 1.402428e-01 0.008296 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 40 + N_TTR_3 CG_TTR_6 1 4.069122e-03 2.134628e-05 ; 0.416841 1.939185e-01 0.032178 1.013975e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 41 + N_TTR_3 CD1_TTR_6 1 1.782910e-03 4.465588e-06 ; 0.368518 1.779591e-01 0.021504 8.034750e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 20 42 + N_TTR_3 CD2_TTR_6 1 1.782910e-03 4.465588e-06 ; 0.368518 1.779591e-01 0.021504 8.034750e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 20 43 + N_TTR_3 CA_TTR_8 1 1.734025e-03 8.957927e-06 ; 0.415775 8.391571e-02 0.002000 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 20 55 + N_TTR_3 CB_TTR_8 1 8.843398e-04 1.951394e-06 ; 0.360818 1.001921e-01 0.003017 1.002100e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 20 56 + N_TTR_3 C_TTR_8 1 5.518193e-04 9.345132e-07 ; 0.345248 8.146075e-02 0.001880 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 20 58 + N_TTR_3 O_TTR_8 1 5.720444e-05 1.004284e-08 ; 0.236631 8.145974e-02 0.001880 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 20 59 + N_TTR_3 CA_TTR_9 1 4.365641e-03 4.920933e-05 ; 0.473514 9.682525e-02 0.009040 1.500000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 20 61 + N_TTR_3 CB_TTR_9 1 5.091256e-03 2.556312e-05 ; 0.413807 2.534989e-01 0.566711 2.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 20 62 + N_TTR_3 CG_TTR_9 1 4.749978e-03 2.227223e-05 ; 0.409115 2.532559e-01 0.563086 7.300000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 20 63 + N_TTR_3 CZ_TTR_10 1 1.329232e-03 6.268570e-06 ; 0.409507 7.046497e-02 0.004506 9.600000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 20 75 + N_TTR_3 OH_TTR_10 1 7.901006e-04 7.802997e-07 ; 0.315571 2.000061e-01 0.137959 2.480000e-04 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 20 76 + CA_TTR_3 CA_TTR_3 1 6.544108e-03 3.893214e-05 ; 0.425673 2.750000e-01 1.000000 4.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 21 + CA_TTR_3 CB_TTR_3 1 5.446901e-03 2.697157e-05 ; 0.412850 2.750000e-01 1.000000 4.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 22 + CA_TTR_3 CG1_TTR_3 1 9.537961e-03 8.287822e-05 ; 0.453417 2.744168e-01 0.984714 7.100000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 21 23 + CA_TTR_3 CG2_TTR_3 1 3.382969e-03 1.041767e-05 ; 0.381428 2.746410e-01 0.990563 6.200000e-05 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 24 + CA_TTR_3 CD_TTR_3 1 9.679659e-03 8.722852e-05 ; 0.456177 2.685355e-01 0.843035 2.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 25 + CA_TTR_3 C_TTR_3 1 5.365698e-03 2.617360e-05 ; 0.411819 2.749977e-01 0.999940 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 26 + CA_TTR_3 O_TTR_3 1 9.003823e-04 7.369916e-07 ; 0.305848 2.749992e-01 0.999978 3.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 21 27 + CA_TTR_3 N_TTR_4 1 8.632088e-03 6.801562e-05 ; 0.446083 2.738817e-01 0.970895 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 21 28 + CA_TTR_3 CA_TTR_4 1 2.743731e-02 6.844205e-04 ; 0.540543 2.749794e-01 0.999455 6.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 29 + CA_TTR_3 CB_TTR_4 1 1.598517e-02 3.076031e-04 ; 0.517661 2.076748e-01 0.168934 1.450000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 21 30 + CA_TTR_3 C_TTR_4 1 7.955111e-03 1.165356e-04 ; 0.494655 1.357607e-01 0.025281 1.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 31 + CA_TTR_3 O_TTR_4 1 6.209652e-03 4.589139e-05 ; 0.441344 2.100600e-01 0.179919 8.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 21 32 + CA_TTR_3 C_TTR_6 1 3.824727e-03 3.531115e-05 ; 0.458021 1.035688e-01 0.003286 5.354750e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 44 + CA_TTR_3 N_TTR_7 1 2.058014e-03 1.454256e-05 ; 0.438058 7.281081e-02 0.001511 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 46 + CA_TTR_3 CA_TTR_7 1 1.885859e-02 5.281709e-04 ; 0.551075 1.683387e-01 0.016866 1.451675e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 47 + CA_TTR_3 C_TTR_7 1 4.254285e-03 5.848226e-05 ; 0.489440 7.736936e-02 0.001696 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 52 + CA_TTR_3 N_TTR_8 1 5.137418e-03 5.154082e-05 ; 0.464409 1.280202e-01 0.006093 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 54 + CA_TTR_3 CA_TTR_8 1 1.261937e-02 1.965797e-04 ; 0.499747 2.025241e-01 0.039989 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 55 + CA_TTR_3 C_TTR_8 1 1.493953e-03 6.233379e-06 ; 0.401234 8.951383e-02 0.002304 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 58 + CA_TTR_3 O_TTR_8 1 2.936945e-04 2.384304e-07 ; 0.305429 9.044200e-02 0.002359 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 21 59 + CA_TTR_3 CA_TTR_9 1 2.747540e-02 7.803649e-04 ; 0.552364 2.418412e-01 0.416521 1.920000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 21 61 + CA_TTR_3 CB_TTR_9 1 9.991688e-03 9.225626e-05 ; 0.458029 2.705340e-01 0.888732 3.510000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 62 + CA_TTR_3 CG_TTR_9 1 1.003923e-02 9.336798e-05 ; 0.458581 2.698628e-01 0.873114 5.220000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 63 + CA_TTR_3 CD_TTR_9 1 1.429631e-02 3.059337e-04 ; 0.526907 1.670170e-01 0.057721 2.830000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 21 64 + CA_TTR_3 C_TTR_9 1 2.930827e-03 3.021251e-05 ; 0.466516 7.107770e-02 0.001447 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 65 + CA_TTR_3 CA_TTR_10 1 6.743294e-03 9.325403e-05 ; 0.489928 1.219036e-01 0.005221 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 68 + CA_TTR_3 CB_TTR_10 1 4.647179e-03 5.666467e-05 ; 0.479756 9.528102e-02 0.002665 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 21 69 + CA_TTR_3 CG_TTR_10 1 3.229786e-03 2.825935e-05 ; 0.453940 9.228373e-02 0.002471 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 70 + CA_TTR_3 CD1_TTR_10 1 2.373321e-03 1.229460e-05 ; 0.415968 1.145351e-01 0.004334 1.001675e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 71 + CA_TTR_3 CD2_TTR_10 1 2.373321e-03 1.229460e-05 ; 0.415968 1.145351e-01 0.004334 1.001675e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 72 + CA_TTR_3 CE1_TTR_10 1 5.640739e-03 8.068687e-05 ; 0.492695 9.858462e-02 0.009470 5.910000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 73 + CA_TTR_3 CE2_TTR_10 1 5.640739e-03 8.068687e-05 ; 0.492695 9.858462e-02 0.009470 5.910000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 74 + CA_TTR_3 CZ_TTR_10 1 8.906067e-03 1.229472e-04 ; 0.489785 1.612848e-01 0.050770 7.170000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 21 75 + CA_TTR_3 OH_TTR_10 1 4.764214e-03 2.373471e-05 ; 0.413268 2.390774e-01 0.534956 9.680000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 21 76 + CA_TTR_3 C_TTR_10 1 3.640563e-03 4.649397e-05 ; 0.483472 7.126568e-02 0.001453 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 21 77 + CA_TTR_3 N_TTR_11 1 2.052812e-03 1.141342e-05 ; 0.420899 9.230444e-02 0.002472 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 21 79 + CA_TTR_3 CA_TTR_11 1 5.496367e-03 6.904539e-05 ; 0.482144 1.093847e-01 0.003806 1.001800e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 21 80 + CA_TTR_3 CB_TTR_11 1 0.000000e+00 3.244354e-05 ; 0.422598 -3.244354e-05 0.000000 8.090000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 21 81 + CA_TTR_3 OG_TTR_11 1 1.028687e-03 2.804103e-06 ; 0.373753 9.434357e-02 0.002603 0.000000e+00 0.001408 0.000240 5.735738e-06 0.530376 True native_MD 21 82 + CB_TTR_3 CB_TTR_3 1 4.827039e-03 2.118313e-05 ; 0.404624 2.749866e-01 0.999645 8.200000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 22 + CB_TTR_3 CG1_TTR_3 1 3.784212e-03 1.302431e-05 ; 0.388565 2.748756e-01 0.996720 1.900000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 23 + CB_TTR_3 CG2_TTR_3 1 3.390799e-03 1.046038e-05 ; 0.381541 2.747873e-01 0.994397 1.850000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 24 + CB_TTR_3 CD_TTR_3 1 3.826930e-03 1.342024e-05 ; 0.389779 2.728228e-01 0.944117 5.140000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 25 + CB_TTR_3 C_TTR_3 1 1.060470e-02 1.027590e-04 ; 0.461729 2.736004e-01 0.963708 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 26 + CB_TTR_3 O_TTR_3 1 3.367301e-03 1.033242e-05 ; 0.381200 2.743480e-01 0.982926 2.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 22 27 + CB_TTR_3 N_TTR_4 1 7.347346e-03 5.048274e-05 ; 0.436016 2.673364e-01 0.816755 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 22 28 + CB_TTR_3 CA_TTR_4 1 2.713339e-02 6.875785e-04 ; 0.541963 2.676861e-01 0.824332 2.130000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 29 + CB_TTR_3 CB_TTR_4 1 8.833628e-03 1.730772e-04 ; 0.519218 1.127142e-01 0.013754 3.390000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 30 + CB_TTR_3 C_TTR_4 1 9.687619e-03 1.244304e-04 ; 0.483933 1.885592e-01 0.101963 1.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 31 + CB_TTR_3 O_TTR_4 1 5.089108e-03 2.916246e-05 ; 0.423023 2.220237e-01 0.246781 3.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 22 32 + CB_TTR_3 CA_TTR_5 1 1.244457e-02 3.685970e-04 ; 0.556240 1.050383e-01 0.011230 2.910000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 34 + CB_TTR_3 CB_TTR_5 1 5.940906e-03 8.872719e-05 ; 0.496250 9.944629e-02 0.009688 4.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 35 + CB_TTR_3 CG_TTR_6 1 1.932677e-02 6.102557e-04 ; 0.562202 1.530194e-01 0.059483 1.045000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 41 + CB_TTR_3 CD1_TTR_6 1 1.271665e-02 1.936433e-04 ; 0.497857 2.087773e-01 0.216465 8.720000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 42 + CB_TTR_3 CD2_TTR_6 1 1.271665e-02 1.936433e-04 ; 0.497857 2.087773e-01 0.216465 8.720000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 43 + CB_TTR_3 CG_TTR_7 1 0.000000e+00 6.876667e-05 ; 0.449899 -6.876667e-05 0.000000 1.000000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 49 + CB_TTR_3 CD1_TTR_7 1 0.000000e+00 2.413850e-05 ; 0.412312 -2.413850e-05 0.000293 7.920000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 50 + CB_TTR_3 CD2_TTR_7 1 0.000000e+00 2.413850e-05 ; 0.412312 -2.413850e-05 0.000293 7.920000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 22 51 + CB_TTR_3 C_TTR_7 1 6.435158e-03 5.434894e-05 ; 0.451272 1.904879e-01 0.029507 2.906250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 52 + CB_TTR_3 N_TTR_8 1 3.990287e-03 2.057929e-05 ; 0.415659 1.934274e-01 0.031781 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 54 + CB_TTR_3 CA_TTR_8 1 9.496185e-03 3.017780e-04 ; 0.562803 7.470519e-02 0.005040 6.700000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 55 + CB_TTR_3 CB_TTR_8 1 1.642851e-02 2.888215e-04 ; 0.509924 2.336184e-01 0.451164 9.430000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 56 + CB_TTR_3 OG_TTR_8 1 5.678119e-03 3.686367e-05 ; 0.431916 2.186505e-01 0.225745 5.450000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 22 57 + CB_TTR_3 C_TTR_8 1 6.293649e-03 6.961638e-05 ; 0.472028 1.422439e-01 0.008726 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 58 + CB_TTR_3 O_TTR_8 1 1.194224e-03 3.158333e-06 ; 0.371874 1.128896e-01 0.004158 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 22 59 + CB_TTR_3 N_TTR_9 1 2.923110e-03 2.591584e-05 ; 0.454939 8.242613e-02 0.001927 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 60 + CB_TTR_3 CA_TTR_9 1 0.000000e+00 6.572628e-05 ; 0.448207 -6.572628e-05 0.000000 7.140000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 61 + CB_TTR_3 CB_TTR_9 1 1.021974e-02 2.196952e-04 ; 0.527307 1.188499e-01 0.021584 9.350000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 22 62 + CB_TTR_3 CG_TTR_9 1 1.328508e-02 2.878539e-04 ; 0.528001 1.532837e-01 0.068555 1.196000e-03 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 22 63 + CB_TTR_3 CD_TTR_9 1 0.000000e+00 2.839526e-05 ; 0.417930 -2.839526e-05 0.000000 7.810000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 22 64 + CB_TTR_3 C_TTR_9 1 3.265179e-03 3.045224e-05 ; 0.458795 8.752555e-02 0.002191 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 65 + CB_TTR_3 N_TTR_10 1 2.030115e-03 1.412851e-05 ; 0.436948 7.292645e-02 0.001516 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 67 + CB_TTR_3 CA_TTR_10 1 4.726021e-03 4.321883e-05 ; 0.457295 1.291988e-01 0.006277 0.000000e+00 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 22 68 + CB_TTR_3 CB_TTR_10 1 0.000000e+00 3.272147e-05 ; 0.422898 -3.272147e-05 0.000000 8.620000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 69 + CB_TTR_3 CG_TTR_10 1 2.853790e-03 1.731891e-05 ; 0.427087 1.175611e-01 0.004679 9.380500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 70 + CB_TTR_3 CD1_TTR_10 1 1.201276e-03 2.766283e-06 ; 0.363392 1.304154e-01 0.006473 1.005000e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 71 + CB_TTR_3 CD2_TTR_10 1 1.201276e-03 2.766283e-06 ; 0.363392 1.304154e-01 0.006473 1.005000e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 72 + CB_TTR_3 CE1_TTR_10 1 7.179664e-03 6.904870e-05 ; 0.461150 1.866348e-01 0.162108 1.172000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 73 + CB_TTR_3 CE2_TTR_10 1 7.179664e-03 6.904870e-05 ; 0.461150 1.866348e-01 0.162108 1.172000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 74 + CB_TTR_3 CZ_TTR_10 1 7.609703e-03 6.422533e-05 ; 0.451221 2.254079e-01 0.485685 1.261000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 22 75 + CB_TTR_3 OH_TTR_10 1 1.658090e-03 2.807824e-06 ; 0.345245 2.447860e-01 0.940733 1.464000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 22 76 + CB_TTR_3 C_TTR_10 1 2.091074e-03 1.291369e-05 ; 0.428332 8.465030e-02 0.002038 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 77 + CB_TTR_3 N_TTR_11 1 2.607669e-03 1.653950e-05 ; 0.430241 1.027834e-01 0.003221 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 22 79 + CB_TTR_3 CA_TTR_11 1 0.000000e+00 7.131332e-05 ; 0.451264 -7.131332e-05 0.000000 1.326000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 22 80 + CB_TTR_3 CB_TTR_11 1 0.000000e+00 3.503541e-05 ; 0.425313 -3.503541e-05 0.000000 1.462000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 22 81 + CB_TTR_3 OG_TTR_11 1 0.000000e+00 5.794750e-06 ; 0.366089 -5.794750e-06 0.000000 7.550000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 22 82 + CB_TTR_3 C_TTR_11 1 9.787003e-04 2.803609e-06 ; 0.376858 8.541263e-02 0.002078 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 22 83 + CB_TTR_3 O1_TTR_11 1 5.837537e-04 1.080710e-06 ; 0.350413 7.882979e-02 0.001759 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 22 84 + CB_TTR_3 O2_TTR_11 1 5.837537e-04 1.080710e-06 ; 0.350413 7.882979e-02 0.001759 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 22 85 + CG1_TTR_3 CG1_TTR_3 1 4.057993e-03 1.515938e-05 ; 0.393908 2.715696e-01 0.913377 1.160000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 23 + CG1_TTR_3 CG2_TTR_3 1 2.453872e-03 5.482962e-06 ; 0.361571 2.745545e-01 0.988303 2.690000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 24 + CG1_TTR_3 CD_TTR_3 1 3.071277e-03 8.684854e-06 ; 0.376046 2.715285e-01 0.912385 4.190000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 25 + CG1_TTR_3 C_TTR_3 1 4.992351e-03 2.549600e-05 ; 0.414981 2.443871e-01 0.445493 1.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 26 + CG1_TTR_3 O_TTR_3 1 1.490044e-03 2.228695e-06 ; 0.338175 2.490504e-01 0.503888 3.500000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 23 27 + CG1_TTR_3 N_TTR_4 1 2.782086e-03 1.491528e-05 ; 0.418354 1.297328e-01 0.021560 7.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 23 28 + CG1_TTR_3 CA_TTR_4 1 1.439460e-02 2.428134e-04 ; 0.506422 2.133370e-01 0.196186 2.910000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 29 + CG1_TTR_3 O_TTR_4 1 2.382696e-03 9.690626e-06 ; 0.399528 1.464621e-01 0.033539 3.800000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 23 32 + CG1_TTR_3 CA_TTR_5 1 9.202008e-03 1.989788e-04 ; 0.527822 1.063894e-01 0.011638 3.930000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 34 + CG1_TTR_3 CB_TTR_5 1 7.133889e-03 7.862150e-05 ; 0.471740 1.618271e-01 0.050327 4.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 35 + CG1_TTR_3 CG_TTR_6 1 1.485068e-02 2.615562e-04 ; 0.510078 2.107986e-01 0.281230 1.074000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 41 + CG1_TTR_3 CD1_TTR_6 1 5.949363e-03 3.774355e-05 ; 0.430258 2.344435e-01 0.425409 8.700000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 42 + CG1_TTR_3 CD2_TTR_6 1 5.949363e-03 3.774355e-05 ; 0.430258 2.344435e-01 0.425409 8.700000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 43 + CG1_TTR_3 C_TTR_6 1 1.204832e-03 4.237100e-06 ; 0.389963 8.564932e-02 0.002090 2.099950e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 44 + CG1_TTR_3 CG_TTR_7 1 0.000000e+00 3.291042e-05 ; 0.423101 -3.291042e-05 0.000000 9.000000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 49 + CG1_TTR_3 CD1_TTR_7 1 3.909766e-03 4.613111e-05 ; 0.477134 8.284144e-02 0.007072 7.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 50 + CG1_TTR_3 CD2_TTR_7 1 3.909766e-03 4.613111e-05 ; 0.477134 8.284144e-02 0.007072 7.930000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 23 51 + CG1_TTR_3 C_TTR_7 1 1.562969e-03 3.912950e-06 ; 0.368490 1.560761e-01 0.012375 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 52 + CG1_TTR_3 O_TTR_7 1 1.224551e-03 2.687330e-06 ; 0.360488 1.394995e-01 0.008142 1.492625e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 23 53 + CG1_TTR_3 N_TTR_8 1 1.275063e-03 2.664736e-06 ; 0.357564 1.525278e-01 0.011314 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 23 54 + CG1_TTR_3 CA_TTR_8 1 1.351594e-02 2.824470e-04 ; 0.524826 1.616945e-01 0.050151 6.730000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 55 + CG1_TTR_3 CB_TTR_8 1 7.689078e-03 5.892391e-05 ; 0.444020 2.508401e-01 0.720824 9.560000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 56 + CG1_TTR_3 OG_TTR_8 1 2.935857e-03 8.622153e-06 ; 0.378425 2.499161e-01 0.515542 5.580000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 23 57 + CG1_TTR_3 C_TTR_8 1 2.022290e-03 9.277307e-06 ; 0.407627 1.102059e-01 0.003886 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 58 + CG1_TTR_3 N_TTR_9 1 9.269338e-04 2.482610e-06 ; 0.372658 8.652248e-02 0.002137 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 23 60 + CG1_TTR_3 CA_TTR_9 1 0.000000e+00 3.238906e-05 ; 0.422539 -3.238906e-05 0.000000 7.990000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 61 + CG1_TTR_3 CB_TTR_9 1 0.000000e+00 1.433321e-05 ; 0.394786 -1.433321e-05 0.000000 1.050000e-03 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 23 62 + CG1_TTR_3 CG_TTR_9 1 0.000000e+00 1.473099e-05 ; 0.395688 -1.473099e-05 0.000097 1.299000e-03 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 23 63 + CG1_TTR_3 CD_TTR_9 1 0.000000e+00 1.386879e-05 ; 0.393704 -1.386879e-05 0.000000 8.190000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 23 64 + CG1_TTR_3 CA_TTR_10 1 3.330345e-03 3.130470e-05 ; 0.459395 8.857453e-02 0.002250 0.000000e+00 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 23 68 + CG1_TTR_3 CB_TTR_10 1 0.000000e+00 1.555796e-05 ; 0.397493 -1.555796e-05 0.000000 7.410000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 69 + CG1_TTR_3 CG_TTR_10 1 1.450438e-03 5.914225e-06 ; 0.399699 8.892842e-02 0.002270 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 23 70 + CG1_TTR_3 CD1_TTR_10 1 5.243762e-03 4.177527e-05 ; 0.446902 1.645534e-01 0.058590 7.590000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 71 + CG1_TTR_3 CD2_TTR_10 1 5.243762e-03 4.177527e-05 ; 0.446902 1.645534e-01 0.058590 7.590000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 72 + CG1_TTR_3 CE1_TTR_10 1 2.595317e-03 7.790668e-06 ; 0.379808 2.161455e-01 0.337158 1.118000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 73 + CG1_TTR_3 CE2_TTR_10 1 2.595317e-03 7.790668e-06 ; 0.379808 2.161455e-01 0.337158 1.118000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 74 + CG1_TTR_3 CZ_TTR_10 1 2.742526e-03 8.046975e-06 ; 0.378367 2.336731e-01 0.596991 1.246000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 23 75 + CG1_TTR_3 OH_TTR_10 1 7.465199e-04 5.697086e-07 ; 0.302298 2.445513e-01 0.871059 1.364000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 23 76 + CG1_TTR_3 CA_TTR_11 1 0.000000e+00 3.394578e-05 ; 0.424195 -3.394578e-05 0.000000 1.140000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 23 80 + CG1_TTR_3 CB_TTR_11 1 0.000000e+00 1.657731e-05 ; 0.399601 -1.657731e-05 0.000000 1.197000e-03 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 23 81 + CG2_TTR_3 CG2_TTR_3 1 2.608416e-03 6.286340e-06 ; 0.366159 2.705802e-01 0.889817 1.110000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 24 + CG2_TTR_3 CD_TTR_3 1 2.473633e-03 5.609664e-06 ; 0.362466 2.726928e-01 0.940881 4.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 25 + CG2_TTR_3 C_TTR_3 1 6.212227e-03 3.664094e-05 ; 0.425063 2.633104e-01 0.734360 1.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 26 + CG2_TTR_3 O_TTR_3 1 1.884035e-03 3.405801e-06 ; 0.349024 2.605544e-01 0.682803 4.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 24 27 + CG2_TTR_3 N_TTR_4 1 3.619381e-03 1.408111e-05 ; 0.396583 2.325798e-01 0.326137 1.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 24 28 + CG2_TTR_3 CA_TTR_4 1 1.565160e-02 2.515028e-04 ; 0.502339 2.435090e-01 0.435280 2.080000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 29 + CG2_TTR_3 C_TTR_4 1 4.967514e-03 3.365446e-05 ; 0.434995 1.833055e-01 0.088752 3.700000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 31 + CG2_TTR_3 O_TTR_4 1 1.871442e-03 3.874119e-06 ; 0.356998 2.260059e-01 0.274152 3.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 24 32 + CG2_TTR_3 CA_TTR_5 1 1.047614e-02 1.681475e-04 ; 0.502244 1.631743e-01 0.052150 2.490000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 34 + CG2_TTR_3 CB_TTR_5 1 5.003412e-03 3.753026e-05 ; 0.442438 1.667597e-01 0.057330 3.800000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 35 + CG2_TTR_3 CG_TTR_6 1 1.199166e-02 1.546410e-04 ; 0.484255 2.324738e-01 0.393630 8.480000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 41 + CG2_TTR_3 CD1_TTR_6 1 3.309744e-03 1.109081e-05 ; 0.386837 2.469252e-01 0.476383 6.840000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 42 + CG2_TTR_3 CD2_TTR_6 1 3.309744e-03 1.109081e-05 ; 0.386837 2.469252e-01 0.476383 6.840000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 43 + CG2_TTR_3 CG_TTR_7 1 0.000000e+00 2.470879e-05 ; 0.413115 -2.470879e-05 0.000000 9.430000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 49 + CG2_TTR_3 CD1_TTR_7 1 0.000000e+00 8.696470e-06 ; 0.378685 -8.696470e-06 0.000114 7.630000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 50 + CG2_TTR_3 CD2_TTR_7 1 0.000000e+00 8.696470e-06 ; 0.378685 -8.696470e-06 0.000114 7.630000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 24 51 + CG2_TTR_3 N_TTR_8 1 8.816201e-04 9.683287e-07 ; 0.321211 2.006689e-01 0.038158 9.541000e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 54 + CG2_TTR_3 CB_TTR_8 1 8.245903e-03 7.726246e-05 ; 0.459150 2.200128e-01 0.261860 7.840000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 24 56 + CG2_TTR_3 OG_TTR_8 1 2.571611e-03 7.653147e-06 ; 0.379262 2.160283e-01 0.210639 4.930000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 24 57 + CG2_TTR_3 C_TTR_8 1 3.763470e-03 2.141445e-05 ; 0.422526 1.653522e-01 0.015641 9.295000e-06 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 58 + CG2_TTR_3 O_TTR_8 1 4.856768e-04 5.043111e-07 ; 0.318218 1.169328e-01 0.004605 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 24 59 + CG2_TTR_3 N_TTR_9 1 2.365241e-03 1.220558e-05 ; 0.415700 1.145862e-01 0.004340 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 60 + CG2_TTR_3 CB_TTR_9 1 0.000000e+00 1.030151e-05 ; 0.384068 -1.030151e-05 0.000002 7.920000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 24 62 + CG2_TTR_3 CG_TTR_9 1 0.000000e+00 1.066391e-05 ; 0.385176 -1.066391e-05 0.000000 1.027000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 24 63 + CG2_TTR_3 CD_TTR_9 1 0.000000e+00 1.016081e-05 ; 0.383628 -1.016081e-05 0.000000 7.160000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 24 64 + CG2_TTR_3 C_TTR_9 1 9.507380e-04 2.288892e-06 ; 0.366095 9.872712e-02 0.002908 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 65 + CG2_TTR_3 N_TTR_10 1 3.436409e-04 3.205149e-07 ; 0.312577 9.210885e-02 0.002460 2.689250e-05 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 67 + CG2_TTR_3 CA_TTR_10 1 0.000000e+00 2.392538e-05 ; 0.412007 -2.392538e-05 0.000000 7.420000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 68 + CG2_TTR_3 CB_TTR_10 1 0.000000e+00 1.178087e-05 ; 0.388387 -1.178087e-05 0.000000 8.260000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 24 69 + CG2_TTR_3 CG_TTR_10 1 1.268714e-03 3.236082e-06 ; 0.369637 1.243507e-01 0.005554 1.002700e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 70 + CG2_TTR_3 CD1_TTR_10 1 6.397407e-04 8.018122e-07 ; 0.328356 1.276072e-01 0.006030 8.196000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 71 + CG2_TTR_3 CD2_TTR_10 1 6.397407e-04 8.018122e-07 ; 0.328356 1.276072e-01 0.006030 8.196000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 72 + CG2_TTR_3 CE1_TTR_10 1 2.695541e-03 1.084211e-05 ; 0.398790 1.675399e-01 0.091799 1.099000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 73 + CG2_TTR_3 CE2_TTR_10 1 2.695541e-03 1.084211e-05 ; 0.398790 1.675399e-01 0.091799 1.099000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 74 + CG2_TTR_3 CZ_TTR_10 1 3.837217e-03 1.774857e-05 ; 0.408186 2.074003e-01 0.287727 1.202000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 75 + CG2_TTR_3 OH_TTR_10 1 7.769167e-04 6.605712e-07 ; 0.307792 2.284385e-01 0.510723 1.224000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 24 76 + CG2_TTR_3 C_TTR_10 1 1.176500e-03 3.203178e-06 ; 0.373679 1.080296e-01 0.003678 1.002650e-04 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 24 77 + CG2_TTR_3 N_TTR_11 1 5.103543e-04 6.009849e-07 ; 0.324962 1.083478e-01 0.003707 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 24 79 + CG2_TTR_3 CA_TTR_11 1 0.000000e+00 2.586924e-05 ; 0.414698 -2.586924e-05 0.000000 1.345000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 24 80 + CG2_TTR_3 CB_TTR_11 1 0.000000e+00 1.251835e-05 ; 0.390357 -1.251835e-05 0.000000 1.315000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 24 81 + CG2_TTR_3 OG_TTR_11 1 0.000000e+00 2.102431e-06 ; 0.336429 -2.102431e-06 0.000000 7.660000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 24 82 + CG2_TTR_3 C_TTR_11 1 0.000000e+00 4.792591e-06 ; 0.360341 -4.792591e-06 0.000000 7.760000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 24 83 + CG2_TTR_3 O1_TTR_11 1 2.189660e-04 1.262716e-07 ; 0.288506 9.492660e-02 0.002642 1.002425e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 24 84 + CG2_TTR_3 O2_TTR_11 1 2.189660e-04 1.262716e-07 ; 0.288506 9.492660e-02 0.002642 1.002425e-04 0.001408 0.000240 1.217465e-06 0.466111 True native_MD 24 85 + CD_TTR_3 CD_TTR_3 1 2.566162e-03 6.112449e-06 ; 0.365445 2.693350e-01 0.861028 4.200000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 25 + CD_TTR_3 C_TTR_3 1 3.362533e-03 1.528224e-05 ; 0.406993 1.849635e-01 0.092725 6.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 26 + CD_TTR_3 O_TTR_3 1 1.095120e-03 1.635876e-06 ; 0.338102 1.832791e-01 0.088690 9.000000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 25 27 + CD_TTR_3 N_TTR_4 1 1.256979e-03 5.625123e-06 ; 0.405945 7.022051e-02 0.004477 7.500000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 25 28 + CD_TTR_3 CA_TTR_4 1 7.159072e-03 9.113743e-05 ; 0.483215 1.405907e-01 0.028721 5.780000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 29 + CD_TTR_3 CA_TTR_5 1 6.305146e-03 9.546677e-05 ; 0.497385 1.041065e-01 0.010957 6.820000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 34 + CD_TTR_3 CB_TTR_5 1 4.453250e-03 3.114457e-05 ; 0.437305 1.591886e-01 0.053395 7.970000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 35 + CD_TTR_3 CB_TTR_6 1 6.144679e-03 8.014345e-05 ; 0.485171 1.177797e-01 0.015723 6.140000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 40 + CD_TTR_3 CG_TTR_6 1 6.152252e-03 4.241046e-05 ; 0.436254 2.231183e-01 0.527521 1.455000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 41 + CD_TTR_3 CD1_TTR_6 1 1.788968e-03 3.401286e-06 ; 0.351971 2.352349e-01 0.618638 1.239000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 42 + CD_TTR_3 CD2_TTR_6 1 1.788968e-03 3.401286e-06 ; 0.351971 2.352349e-01 0.618638 1.239000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 43 + CD_TTR_3 CG_TTR_7 1 6.662492e-03 1.051924e-04 ; 0.500869 1.054944e-01 0.021722 1.339000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 49 + CD_TTR_3 CD1_TTR_7 1 3.052763e-03 1.339649e-05 ; 0.404622 1.739143e-01 0.102207 1.034000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 50 + CD_TTR_3 CD2_TTR_7 1 3.052763e-03 1.339649e-05 ; 0.404622 1.739143e-01 0.102207 1.034000e-03 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 25 51 + CD_TTR_3 C_TTR_7 1 1.108721e-03 1.958287e-06 ; 0.347677 1.569307e-01 0.012644 9.088000e-05 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 25 52 + CD_TTR_3 O_TTR_7 1 4.785187e-04 3.801017e-07 ; 0.304322 1.506045e-01 0.010778 1.034225e-04 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 25 53 + CD_TTR_3 N_TTR_8 1 1.147058e-03 2.179990e-06 ; 0.351948 1.508885e-01 0.010855 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 25 54 + CD_TTR_3 CA_TTR_8 1 1.099632e-02 1.236608e-04 ; 0.473330 2.444574e-01 0.724933 1.138000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 55 + CD_TTR_3 CB_TTR_8 1 1.747459e-03 3.063945e-06 ; 0.347253 2.491570e-01 0.941907 1.306000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 56 + CD_TTR_3 OG_TTR_8 1 8.509510e-04 6.825759e-07 ; 0.304818 2.652150e-01 0.907121 8.230000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 25 57 + CD_TTR_3 C_TTR_8 1 4.051649e-03 3.384670e-05 ; 0.450451 1.212515e-01 0.017233 3.660000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 58 + CD_TTR_3 O_TTR_8 1 2.387600e-03 8.425077e-06 ; 0.390183 1.691567e-01 0.061077 2.570000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 25 59 + CD_TTR_3 N_TTR_9 1 1.125368e-03 2.495784e-06 ; 0.361120 1.268592e-01 0.005917 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 25 60 + CD_TTR_3 CA_TTR_9 1 0.000000e+00 2.575048e-05 ; 0.414539 -2.575048e-05 0.000004 1.297000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 61 + CD_TTR_3 CB_TTR_9 1 0.000000e+00 1.112365e-05 ; 0.386534 -1.112365e-05 0.000008 1.428000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 62 + CD_TTR_3 CG_TTR_9 1 0.000000e+00 1.138961e-05 ; 0.387295 -1.138961e-05 0.000338 1.728000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 63 + CD_TTR_3 CD_TTR_9 1 0.000000e+00 1.103077e-05 ; 0.386264 -1.103077e-05 0.000001 1.336000e-03 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 25 64 + CD_TTR_3 C_TTR_9 1 7.630747e-04 1.570976e-06 ; 0.356670 9.266262e-02 0.002495 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 25 65 + CD_TTR_3 O_TTR_9 1 2.474507e-04 2.050476e-07 ; 0.306475 7.465563e-02 0.001583 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 25 66 + CD_TTR_3 CA_TTR_10 1 0.000000e+00 2.530579e-05 ; 0.413938 -2.530579e-05 0.000000 1.132000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 68 + CD_TTR_3 CB_TTR_10 1 0.000000e+00 1.232898e-05 ; 0.389862 -1.232898e-05 0.000064 1.167000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 69 + CD_TTR_3 CG_TTR_10 1 2.808777e-03 2.220848e-05 ; 0.446341 8.880875e-02 0.009031 8.650000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 70 + CD_TTR_3 CD1_TTR_10 1 3.990442e-03 2.159933e-05 ; 0.419022 1.843069e-01 0.147238 1.132000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 71 + CD_TTR_3 CD2_TTR_10 1 3.990442e-03 2.159933e-05 ; 0.419022 1.843069e-01 0.147238 1.132000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 72 + CD_TTR_3 CE1_TTR_10 1 1.552967e-03 2.710669e-06 ; 0.346992 2.224271e-01 0.561765 1.578000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 73 + CD_TTR_3 CE2_TTR_10 1 1.552967e-03 2.710669e-06 ; 0.346992 2.224271e-01 0.561765 1.578000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 74 + CD_TTR_3 CZ_TTR_10 1 2.126807e-03 4.905730e-06 ; 0.363493 2.305113e-01 0.751460 1.705000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 75 + CD_TTR_3 OH_TTR_10 1 6.550026e-04 4.516110e-07 ; 0.297226 2.374988e-01 0.894761 1.688000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 25 76 + CD_TTR_3 CA_TTR_11 1 0.000000e+00 2.679419e-05 ; 0.415914 -2.679419e-05 0.000000 1.785000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 25 80 + CD_TTR_3 CB_TTR_11 1 0.000000e+00 1.285796e-05 ; 0.391229 -1.285796e-05 0.000000 1.629000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 25 81 + CD_TTR_3 OG_TTR_11 1 0.000000e+00 2.148528e-06 ; 0.337038 -2.148528e-06 0.000000 9.000000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 25 82 + CD_TTR_3 C_TTR_11 1 0.000000e+00 4.971761e-06 ; 0.361445 -4.971761e-06 0.000000 1.022000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 25 83 + C_TTR_3 C_TTR_3 1 6.280991e-03 3.645281e-05 ; 0.423920 2.705611e-01 0.889368 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 26 26 + C_TTR_3 O_TTR_3 1 1.196189e-03 1.300815e-06 ; 0.320678 2.749945e-01 0.999854 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 26 27 + C_TTR_3 N_TTR_4 1 2.315043e-03 4.872415e-06 ; 0.357984 2.749880e-01 0.999684 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 26 28 + C_TTR_3 CA_TTR_4 1 7.663461e-03 5.339166e-05 ; 0.437027 2.749898e-01 0.999730 8.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 26 29 + C_TTR_3 CB_TTR_4 1 6.345896e-03 3.749624e-05 ; 0.425189 2.684962e-01 0.842162 3.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 26 30 + C_TTR_3 C_TTR_4 1 6.126866e-03 3.659935e-05 ; 0.425964 2.564149e-01 0.612085 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 26 31 + C_TTR_3 O_TTR_4 1 2.289758e-03 4.819199e-06 ; 0.357984 2.719846e-01 0.923445 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 26 32 + C_TTR_3 C_TTR_6 1 2.362855e-03 1.261745e-05 ; 0.418076 1.106223e-01 0.003927 9.461750e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 44 + C_TTR_3 O_TTR_6 1 9.748951e-04 2.295910e-06 ; 0.364754 1.034906e-01 0.003280 2.234400e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 26 45 + C_TTR_3 N_TTR_7 1 8.959783e-04 2.189862e-06 ; 0.367017 9.164700e-02 0.002432 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 46 + C_TTR_3 CA_TTR_7 1 4.492733e-03 4.244221e-05 ; 0.459778 1.188949e-01 0.004839 3.018250e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 47 + C_TTR_3 N_TTR_8 1 1.855235e-03 8.866993e-06 ; 0.410421 9.704238e-02 0.002787 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 54 + C_TTR_3 CA_TTR_8 1 6.528009e-03 5.796683e-05 ; 0.455058 1.837900e-01 0.024916 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 55 + C_TTR_3 CB_TTR_8 1 2.581237e-03 8.747846e-06 ; 0.387566 1.904121e-01 0.029451 1.035175e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 56 + C_TTR_3 OG_TTR_8 1 6.307014e-04 6.715082e-07 ; 0.319549 1.480936e-01 0.010115 1.062800e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 26 57 + C_TTR_3 CA_TTR_9 1 1.036262e-02 1.467871e-04 ; 0.491892 1.828907e-01 0.087785 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 26 61 + C_TTR_3 CB_TTR_9 1 5.523408e-03 2.856167e-05 ; 0.415843 2.670365e-01 0.810311 8.100000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 62 + C_TTR_3 CG_TTR_9 1 2.777107e-03 7.174234e-06 ; 0.370422 2.687508e-01 0.847843 1.030000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 63 + C_TTR_3 CD_TTR_9 1 7.963379e-03 6.908045e-05 ; 0.453290 2.294984e-01 0.300645 4.100000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 26 64 + C_TTR_3 CA_TTR_10 1 1.076424e-03 2.599321e-06 ; 0.366280 1.114414e-01 0.004009 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 68 + C_TTR_3 CB_TTR_10 1 1.096780e-03 3.121728e-06 ; 0.376455 9.633494e-02 0.002737 7.417500e-06 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 69 + C_TTR_3 CG_TTR_10 1 1.321428e-03 4.817671e-06 ; 0.392313 9.061291e-02 0.002369 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 70 + C_TTR_3 CD1_TTR_10 1 8.702181e-04 1.749471e-06 ; 0.355260 1.082155e-01 0.003695 2.785000e-06 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 71 + C_TTR_3 CD2_TTR_10 1 8.702181e-04 1.749471e-06 ; 0.355260 1.082155e-01 0.003695 2.785000e-06 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 72 + C_TTR_3 CE1_TTR_10 1 8.658706e-04 1.752314e-06 ; 0.355653 1.069631e-01 0.003580 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 73 + C_TTR_3 CE2_TTR_10 1 8.658706e-04 1.752314e-06 ; 0.355653 1.069631e-01 0.003580 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 74 + C_TTR_3 CZ_TTR_10 1 1.137998e-03 4.115285e-06 ; 0.391781 7.867253e-02 0.001752 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 75 + C_TTR_3 C_TTR_10 1 1.394009e-03 5.778046e-06 ; 0.400792 8.407953e-02 0.002009 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 26 77 + C_TTR_3 N_TTR_11 1 6.066531e-04 9.947919e-07 ; 0.343399 9.248868e-02 0.002484 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 26 79 + C_TTR_3 CA_TTR_11 1 2.537087e-03 1.652934e-05 ; 0.432169 9.735434e-02 0.002809 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 26 80 + C_TTR_3 CB_TTR_11 1 1.351475e-03 4.590726e-06 ; 0.387715 9.946598e-02 0.002963 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 26 81 + C_TTR_3 OG_TTR_11 1 5.491163e-04 9.388981e-07 ; 0.345801 8.028792e-02 0.001825 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 26 82 + O_TTR_3 O_TTR_3 1 6.486920e-03 3.870448e-05 ; 0.425880 2.718040e-01 0.919049 4.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 27 27 + O_TTR_3 N_TTR_4 1 2.550511e-04 5.913733e-08 ; 0.247860 2.750000e-01 1.000000 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 27 28 + O_TTR_3 CA_TTR_4 1 1.435395e-03 1.873053e-06 ; 0.330570 2.750000e-01 1.000000 2.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 29 + O_TTR_3 CB_TTR_4 1 1.333860e-03 1.618902e-06 ; 0.326602 2.747512e-01 0.993450 5.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 27 30 + O_TTR_3 C_TTR_4 1 2.027505e-03 3.746219e-06 ; 0.350299 2.743285e-01 0.982419 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 27 31 + O_TTR_3 O_TTR_4 1 7.116628e-04 4.604229e-07 ; 0.294090 2.749994e-01 0.999983 1.900000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 27 32 + O_TTR_3 N_TTR_5 1 4.595733e-04 7.158411e-07 ; 0.340469 7.376205e-02 0.004916 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 27 33 + O_TTR_3 CA_TTR_5 1 2.302174e-03 1.402085e-05 ; 0.427339 9.450222e-02 0.008502 2.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 34 + O_TTR_3 O_TTR_5 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 37 + O_TTR_3 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 45 + O_TTR_3 N_TTR_7 1 1.658214e-04 5.313896e-08 ; 0.261595 1.293624e-01 0.006303 3.460750e-05 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 27 46 + O_TTR_3 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 27 53 + O_TTR_3 CA_TTR_8 1 3.147161e-03 1.526263e-05 ; 0.411420 1.622365e-01 0.014457 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 55 + O_TTR_3 O_TTR_8 1 7.349148e-04 1.464238e-06 ; 0.354728 9.221516e-02 0.002467 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 59 + O_TTR_3 CA_TTR_9 1 3.201460e-03 2.701016e-05 ; 0.451194 9.486563e-02 0.008584 4.600000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 27 61 + O_TTR_3 CB_TTR_9 1 2.359559e-03 5.334497e-06 ; 0.362280 2.609205e-01 0.689438 1.280000e-04 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 62 + O_TTR_3 CG_TTR_9 1 9.149634e-04 7.866591e-07 ; 0.308364 2.660485e-01 0.789438 1.490000e-04 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 63 + O_TTR_3 CD_TTR_9 1 4.194438e-03 1.931159e-05 ; 0.407872 2.277558e-01 0.287121 7.700000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 27 64 + O_TTR_3 O_TTR_9 1 6.042097e-04 8.266025e-07 ; 0.333185 1.104126e-01 0.003906 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 66 + O_TTR_3 CA_TTR_10 1 4.314382e-04 4.225764e-07 ; 0.315136 1.101215e-01 0.003877 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 68 + O_TTR_3 CB_TTR_10 1 7.091671e-04 1.416861e-06 ; 0.354892 8.873808e-02 0.002260 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 27 69 + O_TTR_3 CD1_TTR_10 1 2.529879e-04 2.103757e-07 ; 0.306654 7.605784e-02 0.001640 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 71 + O_TTR_3 CD2_TTR_10 1 2.529879e-04 2.103757e-07 ; 0.306654 7.605784e-02 0.001640 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 72 + O_TTR_3 C_TTR_10 1 3.983542e-04 4.309272e-07 ; 0.320397 9.206084e-02 0.002457 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 27 77 + O_TTR_3 O_TTR_10 1 1.084658e-03 3.800332e-06 ; 0.389722 7.739347e-02 0.001697 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 27 78 + O_TTR_3 N_TTR_11 1 8.310024e-05 1.821571e-08 ; 0.245550 9.477601e-02 0.002632 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 27 79 + O_TTR_3 CA_TTR_11 1 5.534135e-04 7.777091e-07 ; 0.334679 9.845148e-02 0.002888 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 27 80 + O_TTR_3 CB_TTR_11 1 2.569192e-04 1.710123e-07 ; 0.295487 9.649522e-02 0.002748 7.242500e-05 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 27 81 + O_TTR_3 OG_TTR_11 1 8.448232e-05 1.879980e-08 ; 0.246168 9.491143e-02 0.002641 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 27 82 + O_TTR_3 O1_TTR_11 1 1.589404e-04 7.432840e-08 ; 0.278604 8.496764e-02 0.002054 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 27 84 + O_TTR_3 O2_TTR_11 1 1.589404e-04 7.432840e-08 ; 0.278604 8.496764e-02 0.002054 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 27 85 + N_TTR_4 N_TTR_4 1 2.329099e-03 9.162033e-06 ; 0.397314 1.480213e-01 0.034949 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 28 28 + N_TTR_4 CA_TTR_4 1 6.007509e-03 3.281079e-05 ; 0.419650 2.749870e-01 0.999657 1.100000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 29 + N_TTR_4 CB_TTR_4 1 5.763488e-03 3.492067e-05 ; 0.426972 2.378090e-01 0.374442 3.600000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 28 30 + N_TTR_4 C_TTR_4 1 2.371388e-03 1.226440e-05 ; 0.415854 1.146303e-01 0.014468 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 28 31 + N_TTR_4 O_TTR_4 1 2.354594e-03 5.210857e-06 ; 0.360993 2.659886e-01 0.788190 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 28 32 + N_TTR_4 CA_TTR_7 1 6.339488e-03 6.163014e-05 ; 0.461980 1.630254e-01 0.014748 1.037000e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 47 + N_TTR_4 CB_TTR_7 1 3.378571e-03 1.437377e-05 ; 0.402537 1.985342e-01 0.036156 1.446300e-04 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 48 + N_TTR_4 CA_TTR_8 1 5.544300e-03 5.756806e-05 ; 0.467078 1.334910e-01 0.006996 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 55 + N_TTR_4 CB_TTR_8 1 3.372641e-03 1.872225e-05 ; 0.420789 1.518875e-01 0.011132 9.800000e-07 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 56 + N_TTR_4 OG_TTR_8 1 8.326649e-04 1.633140e-06 ; 0.353801 1.061347e-01 0.003506 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 28 57 + N_TTR_4 CA_TTR_9 1 8.071248e-03 8.606773e-05 ; 0.469155 1.892261e-01 0.103775 2.900000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 28 61 + N_TTR_4 CB_TTR_9 1 3.310006e-03 1.032511e-05 ; 0.382247 2.652789e-01 0.773553 6.900000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 62 + N_TTR_4 CG_TTR_9 1 2.973669e-03 8.196203e-06 ; 0.374444 2.697196e-01 0.869818 6.900000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 63 + N_TTR_4 CD_TTR_9 1 5.764440e-03 3.814962e-05 ; 0.433300 2.177529e-01 0.220456 2.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 28 64 + N_TTR_4 CA_TTR_10 1 6.979630e-04 1.144647e-06 ; 0.343405 1.063980e-01 0.003529 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 28 68 + N_TTR_4 CB_TTR_10 1 1.172394e-03 3.544700e-06 ; 0.380263 9.694112e-02 0.002780 4.682500e-06 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 69 + N_TTR_4 CG_TTR_10 1 1.003006e-03 2.779060e-06 ; 0.374771 9.050009e-02 0.002362 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 70 + N_TTR_4 CD1_TTR_10 1 4.824046e-04 5.459477e-07 ; 0.322817 1.065643e-01 0.003544 1.000500e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 71 + N_TTR_4 CD2_TTR_10 1 4.824046e-04 5.459477e-07 ; 0.322817 1.065643e-01 0.003544 1.000500e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 72 + N_TTR_4 CE1_TTR_10 1 5.921695e-04 7.759038e-07 ; 0.330796 1.129859e-01 0.004168 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 73 + N_TTR_4 CE2_TTR_10 1 5.921695e-04 7.759038e-07 ; 0.330796 1.129859e-01 0.004168 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 74 + N_TTR_4 CZ_TTR_10 1 6.456640e-04 1.176234e-06 ; 0.349474 8.860523e-02 0.002252 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 28 75 + N_TTR_4 CB_TTR_11 1 5.966978e-04 1.063241e-06 ; 0.348187 8.371766e-02 0.001990 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 28 81 + CA_TTR_4 CA_TTR_4 1 6.367474e-03 3.685884e-05 ; 0.423736 2.750000e-01 1.000000 1.010000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 29 + CA_TTR_4 CB_TTR_4 1 4.673710e-03 1.985847e-05 ; 0.402452 2.749906e-01 0.999751 2.080000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 30 + CA_TTR_4 C_TTR_4 1 4.558492e-03 1.889077e-05 ; 0.400779 2.750000e-01 1.000000 1.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 31 + CA_TTR_4 O_TTR_4 1 7.608991e-04 5.263346e-07 ; 0.297387 2.749997e-01 0.999992 3.400000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 29 32 + CA_TTR_4 N_TTR_5 1 1.000150e-02 9.154475e-05 ; 0.457363 2.731726e-01 0.952880 7.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 29 33 + CA_TTR_4 CA_TTR_5 1 2.509514e-02 5.725255e-04 ; 0.532559 2.749948e-01 0.999862 1.820000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 34 + CA_TTR_4 CB_TTR_5 1 1.403697e-02 2.460871e-04 ; 0.509686 2.001696e-01 0.138556 3.020000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 35 + CA_TTR_4 CA_TTR_7 1 2.884299e-02 8.190334e-04 ; 0.552345 2.539329e-01 0.573246 1.150000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 47 + CA_TTR_4 CB_TTR_7 1 1.335358e-02 1.641463e-04 ; 0.480403 2.715839e-01 0.913722 1.710000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 29 48 + CA_TTR_4 CG_TTR_7 1 1.491123e-02 2.024807e-04 ; 0.488441 2.745257e-01 0.987550 5.500000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 49 + CA_TTR_4 CD1_TTR_7 1 5.231539e-03 2.496545e-05 ; 0.410316 2.740687e-01 0.975703 4.890000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 50 + CA_TTR_4 CD2_TTR_7 1 5.231539e-03 2.496545e-05 ; 0.410316 2.740687e-01 0.975703 4.890000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 29 51 + CA_TTR_4 C_TTR_7 1 4.598790e-03 6.817386e-05 ; 0.495635 7.755492e-02 0.005434 2.100000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 52 + CA_TTR_4 O_TTR_7 1 3.329300e-03 2.459867e-05 ; 0.441326 1.126508e-01 0.013731 3.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 29 53 + CA_TTR_4 N_TTR_8 1 6.660203e-03 5.746300e-05 ; 0.452880 1.929864e-01 0.031429 2.106550e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 29 54 + CA_TTR_4 C_TTR_8 1 2.248427e-03 1.177858e-05 ; 0.416744 1.073012e-01 0.003611 1.539875e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 58 + CA_TTR_4 O_TTR_8 1 4.428682e-04 4.420927e-07 ; 0.316135 1.109113e-01 0.003955 2.165125e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 29 59 + CA_TTR_4 N_TTR_9 1 4.489062e-03 5.153993e-05 ; 0.474968 9.774787e-02 0.009263 2.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 29 60 + CA_TTR_4 CA_TTR_9 1 2.430016e-02 5.517507e-04 ; 0.532136 2.675564e-01 0.821513 3.810000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 61 + CA_TTR_4 CB_TTR_9 1 9.473269e-03 8.173265e-05 ; 0.452879 2.745011e-01 0.986910 5.080000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 62 + CA_TTR_4 CG_TTR_9 1 4.625174e-03 1.948448e-05 ; 0.401877 2.744779e-01 0.986304 5.970000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 63 + CA_TTR_4 CD_TTR_9 1 8.836891e-03 7.149461e-05 ; 0.448053 2.730648e-01 0.950170 2.650000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 29 64 + CA_TTR_4 C_TTR_9 1 7.699766e-04 1.452223e-06 ; 0.351501 1.020614e-01 0.003163 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 65 + CA_TTR_4 O_TTR_9 1 4.906012e-04 5.917479e-07 ; 0.326263 1.016858e-01 0.003133 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 29 66 + CA_TTR_4 N_TTR_10 1 7.074589e-04 1.193183e-06 ; 0.345012 1.048661e-01 0.003395 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 29 67 + CA_TTR_4 CA_TTR_10 1 1.229069e-03 2.841628e-06 ; 0.363635 1.329001e-01 0.006892 1.378325e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 29 68 + CA_TTR_4 CG_TTR_10 1 1.701946e-03 5.396145e-06 ; 0.383286 1.341986e-01 0.007122 2.004325e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 70 + CA_TTR_4 CD1_TTR_10 1 7.432717e-04 1.107064e-06 ; 0.337938 1.247563e-01 0.005611 2.001650e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 71 + CA_TTR_4 CD2_TTR_10 1 7.432717e-04 1.107064e-06 ; 0.337938 1.247563e-01 0.005611 2.001650e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 72 + CA_TTR_4 CE1_TTR_10 1 0.000000e+00 1.334982e-05 ; 0.392455 -1.334982e-05 0.000000 8.270000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 73 + CA_TTR_4 CE2_TTR_10 1 0.000000e+00 1.334982e-05 ; 0.392455 -1.334982e-05 0.000000 8.270000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 74 + CA_TTR_4 CZ_TTR_10 1 0.000000e+00 1.365484e-05 ; 0.393194 -1.365484e-05 0.000000 9.800000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 75 + CA_TTR_4 OH_TTR_10 1 0.000000e+00 6.106166e-06 ; 0.367689 -6.106166e-06 0.000000 1.120000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 29 76 + CA_TTR_4 C_TTR_10 1 3.568839e-03 3.036887e-05 ; 0.451839 1.048493e-01 0.003394 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 29 77 + CA_TTR_4 N_TTR_11 1 2.701336e-03 1.964886e-05 ; 0.440176 9.284523e-02 0.002506 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 29 79 + CA_TTR_4 CA_TTR_11 1 0.000000e+00 7.325894e-05 ; 0.452278 -7.325894e-05 0.000000 1.645000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 29 80 + CA_TTR_4 CB_TTR_11 1 0.000000e+00 3.601635e-05 ; 0.426293 -3.601635e-05 0.000000 1.829000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 29 81 + CA_TTR_4 OG_TTR_11 1 0.000000e+00 6.090501e-06 ; 0.367610 -6.090501e-06 0.000000 1.098000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 29 82 + CA_TTR_4 C_TTR_11 1 0.000000e+00 1.341385e-05 ; 0.392611 -1.341385e-05 0.000000 8.570000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 29 83 + CA_TTR_4 O1_TTR_11 1 2.362661e-04 1.698926e-07 ; 0.299315 8.214260e-02 0.001913 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 29 84 + CA_TTR_4 O2_TTR_11 1 2.362661e-04 1.698926e-07 ; 0.299315 8.214260e-02 0.001913 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 29 85 + CB_TTR_4 CB_TTR_4 1 4.073804e-03 1.513500e-05 ; 0.393547 2.741309e-01 0.977306 1.770000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 30 + CB_TTR_4 C_TTR_4 1 7.444037e-03 5.381688e-05 ; 0.439729 2.574177e-01 0.628514 5.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 31 + CB_TTR_4 O_TTR_4 1 1.965252e-03 3.546150e-06 ; 0.348918 2.722823e-01 0.930734 6.300000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 32 + CB_TTR_4 N_TTR_5 1 5.405806e-03 3.424363e-05 ; 0.430150 2.133444e-01 0.196224 3.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 33 + CB_TTR_4 CA_TTR_5 1 1.196916e-02 2.356366e-04 ; 0.519633 1.519935e-01 0.038815 2.900000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 34 + CB_TTR_4 CA_TTR_7 1 8.546750e-03 6.722950e-05 ; 0.445957 2.716327e-01 0.914901 1.950000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 47 + CB_TTR_4 CB_TTR_7 1 3.506151e-03 1.120455e-05 ; 0.383790 2.742881e-01 0.981372 2.330000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 30 48 + CB_TTR_4 CG_TTR_7 1 4.309078e-03 1.688447e-05 ; 0.397055 2.749295e-01 0.998140 6.310000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 49 + CB_TTR_4 CD1_TTR_7 1 2.284252e-03 4.754518e-06 ; 0.357323 2.743604e-01 0.983249 5.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 50 + CB_TTR_4 CD2_TTR_7 1 2.284252e-03 4.754518e-06 ; 0.357323 2.743604e-01 0.983249 5.760000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 30 51 + CB_TTR_4 C_TTR_7 1 6.557937e-03 4.274454e-05 ; 0.432201 2.515324e-01 0.538027 5.200000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 52 + CB_TTR_4 O_TTR_7 1 2.068127e-03 4.564838e-06 ; 0.360834 2.342444e-01 0.340796 7.600000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 30 53 + CB_TTR_4 N_TTR_8 1 4.796518e-03 2.563791e-05 ; 0.418144 2.243415e-01 0.262361 3.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 54 + CB_TTR_4 CA_TTR_8 1 1.594177e-02 2.519369e-04 ; 0.500948 2.521861e-01 0.547398 3.230000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 55 + CB_TTR_4 C_TTR_8 1 6.764105e-03 5.133460e-05 ; 0.443302 2.228181e-01 0.252014 5.500000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 58 + CB_TTR_4 N_TTR_9 1 4.493054e-03 1.952704e-05 ; 0.403970 2.584562e-01 0.645992 6.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 30 60 + CB_TTR_4 CA_TTR_9 1 7.844722e-03 5.607823e-05 ; 0.438904 2.743473e-01 0.982909 5.210000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 61 + CB_TTR_4 CB_TTR_9 1 2.665075e-03 6.458696e-06 ; 0.366499 2.749249e-01 0.998019 6.380000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 62 + CB_TTR_4 CG_TTR_9 1 1.733533e-03 2.763626e-06 ; 0.341789 2.718471e-01 0.996744 7.590000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 63 + CB_TTR_4 CD_TTR_9 1 2.205031e-03 4.421695e-06 ; 0.355110 2.749036e-01 0.997458 4.180000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 30 64 + CB_TTR_4 C_TTR_9 1 7.810685e-04 1.456643e-06 ; 0.350841 1.047045e-01 0.003382 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 30 65 + CB_TTR_4 O_TTR_9 1 7.301892e-04 1.466878e-06 ; 0.355216 9.086924e-02 0.002384 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 30 66 + CB_TTR_4 N_TTR_10 1 4.775900e-04 5.717639e-07 ; 0.325857 9.973181e-02 0.002983 0.000000e+00 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 30 67 + CB_TTR_4 CA_TTR_10 1 1.084945e-03 2.272296e-06 ; 0.357692 1.295061e-01 0.006326 1.997925e-04 0.001408 0.000240 2.373791e-05 0.597019 True native_MD 30 68 + CB_TTR_4 CD1_TTR_10 1 0.000000e+00 4.746561e-06 ; 0.360052 -4.746561e-06 0.000000 7.230000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 71 + CB_TTR_4 CD2_TTR_10 1 0.000000e+00 4.746561e-06 ; 0.360052 -4.746561e-06 0.000000 7.230000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 72 + CB_TTR_4 CE1_TTR_10 1 0.000000e+00 4.966005e-06 ; 0.361410 -4.966005e-06 0.000000 1.013000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 73 + CB_TTR_4 CE2_TTR_10 1 0.000000e+00 4.966005e-06 ; 0.361410 -4.966005e-06 0.000000 1.013000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 74 + CB_TTR_4 CZ_TTR_10 1 0.000000e+00 5.036548e-06 ; 0.361835 -5.036548e-06 0.000000 1.129000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 75 + CB_TTR_4 OH_TTR_10 1 0.000000e+00 2.234575e-06 ; 0.338142 -2.234575e-06 0.000000 1.216000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 30 76 + CB_TTR_4 CA_TTR_11 1 0.000000e+00 2.686124e-05 ; 0.416000 -2.686124e-05 0.000000 1.822000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 30 80 + CB_TTR_4 CB_TTR_11 1 0.000000e+00 1.298782e-05 ; 0.391557 -1.298782e-05 0.000000 1.768000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 30 81 + CB_TTR_4 OG_TTR_11 1 0.000000e+00 2.200130e-06 ; 0.337705 -2.200130e-06 0.000000 1.078000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 30 82 + CB_TTR_4 C_TTR_11 1 0.000000e+00 5.012479e-06 ; 0.361691 -5.012479e-06 0.000000 1.088000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 30 83 + CB_TTR_4 O1_TTR_11 1 0.000000e+00 1.230434e-06 ; 0.321740 -1.230434e-06 0.000000 7.570000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 30 84 + CB_TTR_4 O2_TTR_11 1 0.000000e+00 1.230434e-06 ; 0.321740 -1.230434e-06 0.000000 7.570000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 30 85 + C_TTR_4 C_TTR_4 1 6.121993e-03 3.438492e-05 ; 0.421612 2.724944e-01 0.935963 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 31 31 + C_TTR_4 O_TTR_4 1 1.149777e-03 1.201855e-06 ; 0.318571 2.749890e-01 0.999709 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 31 32 + C_TTR_4 N_TTR_5 1 2.451416e-03 5.463640e-06 ; 0.361419 2.749741e-01 0.999316 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 31 33 + C_TTR_4 CA_TTR_5 1 9.449487e-03 8.118453e-05 ; 0.452561 2.749686e-01 0.999172 3.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 31 34 + C_TTR_4 CB_TTR_5 1 6.877085e-03 4.557445e-05 ; 0.433397 2.594342e-01 0.662897 7.000000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 35 + C_TTR_4 C_TTR_5 1 5.493626e-03 3.676606e-05 ; 0.434108 2.052159e-01 0.158311 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 31 36 + C_TTR_4 O_TTR_5 1 3.205274e-03 9.797657e-06 ; 0.380957 2.621489e-01 0.712173 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 31 37 + C_TTR_4 CD1_TTR_6 1 2.772202e-03 2.147499e-05 ; 0.444820 8.946575e-02 0.007443 9.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 42 + C_TTR_4 CD2_TTR_6 1 2.772202e-03 2.147499e-05 ; 0.444820 8.946575e-02 0.007443 9.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 43 + C_TTR_4 CB_TTR_7 1 8.030488e-03 7.193641e-05 ; 0.455723 2.241171e-01 0.260811 3.800000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 31 48 + C_TTR_4 CG_TTR_7 1 8.059101e-03 6.017304e-05 ; 0.442099 2.698431e-01 0.872660 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 31 49 + C_TTR_4 CD1_TTR_7 1 2.102393e-03 4.055082e-06 ; 0.352815 2.725009e-01 0.936123 1.170000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 50 + C_TTR_4 CD2_TTR_7 1 2.102393e-03 4.055082e-06 ; 0.352815 2.725009e-01 0.936123 1.170000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 31 51 + C_TTR_4 C_TTR_7 1 4.252754e-03 2.291921e-05 ; 0.418718 1.972790e-01 0.035028 1.963925e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 52 + C_TTR_4 N_TTR_8 1 1.747546e-03 3.766938e-06 ; 0.359413 2.026791e-01 0.040145 1.002475e-04 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 31 54 + C_TTR_4 C_TTR_8 1 2.035139e-03 1.125780e-05 ; 0.420543 9.197603e-02 0.002452 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 58 + C_TTR_4 O_TTR_8 1 5.326024e-04 6.501407e-07 ; 0.326914 1.090784e-01 0.003777 1.002525e-04 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 31 59 + C_TTR_4 CA_TTR_9 1 3.336469e-03 3.395116e-05 ; 0.465509 8.197086e-02 0.001905 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 61 + C_TTR_4 CG_TTR_9 1 5.720226e-03 5.513545e-05 ; 0.461321 1.483663e-01 0.035269 1.090000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 31 63 + C_TTR_4 CA_TTR_10 1 4.103057e-03 4.465693e-05 ; 0.470757 9.424670e-02 0.002597 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 68 + C_TTR_4 CD1_TTR_10 1 1.184377e-03 4.856408e-06 ; 0.400071 7.221122e-02 0.001489 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 71 + C_TTR_4 CD2_TTR_10 1 1.184377e-03 4.856408e-06 ; 0.400071 7.221122e-02 0.001489 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 31 72 + C_TTR_4 CA_TTR_11 1 4.257930e-03 3.689779e-05 ; 0.453211 1.228391e-01 0.005346 6.312500e-06 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 31 80 + C_TTR_4 CB_TTR_11 1 0.000000e+00 6.389839e-06 ; 0.369083 -6.389839e-06 0.000000 7.470000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 31 81 + C_TTR_4 OG_TTR_11 1 7.018138e-04 8.576338e-07 ; 0.326974 1.435760e-01 0.009025 1.002075e-04 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 31 82 + O_TTR_4 O_TTR_4 1 6.417959e-03 3.781633e-05 ; 0.424992 2.723044e-01 0.931276 1.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 32 32 + O_TTR_4 N_TTR_5 1 2.801404e-04 7.134446e-08 ; 0.251766 2.749991e-01 0.999976 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 32 33 + O_TTR_4 CA_TTR_5 1 1.805888e-03 2.964806e-06 ; 0.343466 2.749953e-01 0.999875 3.900000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 32 34 + O_TTR_4 CB_TTR_5 1 1.758249e-03 2.829081e-06 ; 0.342316 2.731839e-01 0.953165 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 35 + O_TTR_4 C_TTR_5 1 2.731558e-03 6.883020e-06 ; 0.368888 2.710079e-01 0.899926 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 32 36 + O_TTR_4 O_TTR_5 1 1.065933e-03 1.032931e-06 ; 0.314575 2.749973e-01 0.999928 3.200000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 32 37 + O_TTR_4 CD1_TTR_6 1 1.019093e-03 2.323447e-06 ; 0.362788 1.117467e-01 0.013407 9.100000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 42 + O_TTR_4 CD2_TTR_6 1 1.019093e-03 2.323447e-06 ; 0.362788 1.117467e-01 0.013407 9.100000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 43 + O_TTR_4 O_TTR_6 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 45 + O_TTR_4 CB_TTR_7 1 2.626583e-03 9.506676e-06 ; 0.391838 1.814235e-01 0.084448 3.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 32 48 + O_TTR_4 CG_TTR_7 1 4.610711e-03 2.098533e-05 ; 0.407091 2.532562e-01 0.563090 1.070000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 32 49 + O_TTR_4 CD1_TTR_7 1 9.479911e-04 8.401533e-07 ; 0.309927 2.674176e-01 0.818508 1.200000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 50 + O_TTR_4 CD2_TTR_7 1 9.479911e-04 8.401533e-07 ; 0.309927 2.674176e-01 0.818508 1.200000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 32 51 + O_TTR_4 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 53 + O_TTR_4 C_TTR_8 1 6.847944e-04 1.497893e-06 ; 0.360291 7.826716e-02 0.001735 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 32 58 + O_TTR_4 O_TTR_8 1 7.114903e-04 8.096189e-07 ; 0.323111 1.563138e-01 0.012449 2.003050e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 32 59 + O_TTR_4 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 66 + O_TTR_4 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 32 78 + O_TTR_4 CA_TTR_11 1 1.527957e-03 5.233938e-06 ; 0.388257 1.115152e-01 0.004016 1.002675e-04 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 32 80 + O_TTR_4 CB_TTR_11 1 4.261763e-04 3.309494e-07 ; 0.303176 1.372009e-01 0.007683 1.002100e-04 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 32 81 + O_TTR_4 OG_TTR_11 1 1.312846e-04 3.304200e-08 ; 0.251271 1.304070e-01 0.006472 1.002100e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 32 82 + O_TTR_4 O1_TTR_11 1 1.819378e-04 8.925855e-08 ; 0.280837 9.271198e-02 0.002498 1.160650e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 32 84 + O_TTR_4 O2_TTR_11 1 1.819378e-04 8.925855e-08 ; 0.280837 9.271198e-02 0.002498 1.160650e-04 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 32 85 + N_TTR_5 N_TTR_5 1 2.732378e-03 1.000305e-05 ; 0.392583 1.865903e-01 0.096796 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 33 33 + N_TTR_5 CA_TTR_5 1 4.668317e-03 1.981238e-05 ; 0.402374 2.749945e-01 0.999855 1.400000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 33 34 + N_TTR_5 CB_TTR_5 1 4.350630e-03 1.892983e-05 ; 0.404048 2.499755e-01 0.516352 4.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 35 + N_TTR_5 O_TTR_5 1 2.581727e-03 6.560056e-06 ; 0.369402 2.540114e-01 0.574435 6.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 33 37 + N_TTR_5 CD1_TTR_6 1 1.901131e-03 1.053885e-05 ; 0.420691 8.573754e-02 0.006745 1.020000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 42 + N_TTR_5 CD2_TTR_6 1 1.901131e-03 1.053885e-05 ; 0.420691 8.573754e-02 0.006745 1.020000e-04 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 43 + N_TTR_5 CB_TTR_7 1 3.357060e-03 2.550528e-05 ; 0.443382 1.104658e-01 0.012961 1.800000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 33 48 + N_TTR_5 CG_TTR_7 1 8.200686e-03 6.531253e-05 ; 0.446880 2.574209e-01 0.628567 6.800000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 33 49 + N_TTR_5 CD1_TTR_7 1 1.778821e-03 2.926601e-06 ; 0.343588 2.702967e-01 0.883180 7.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 50 + N_TTR_5 CD2_TTR_7 1 1.778821e-03 2.926601e-06 ; 0.343588 2.702967e-01 0.883180 7.800000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 33 51 + N_TTR_5 N_TTR_8 1 1.516660e-03 5.262474e-06 ; 0.389090 1.092764e-01 0.003795 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 33 54 + N_TTR_5 C_TTR_8 1 8.019987e-04 1.627033e-06 ; 0.355798 9.883051e-02 0.002915 9.670500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 33 58 + N_TTR_5 O_TTR_8 1 1.170295e-04 3.013301e-08 ; 0.252227 1.136287e-01 0.004236 1.000575e-04 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 33 59 + N_TTR_5 CA_TTR_9 1 2.758032e-03 2.258347e-05 ; 0.448951 8.420697e-02 0.002015 1.209950e-04 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 33 61 + N_TTR_5 CA_TTR_11 1 2.774893e-03 2.359216e-05 ; 0.451773 8.159525e-02 0.001887 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 33 80 + N_TTR_5 CB_TTR_11 1 1.988952e-03 7.578217e-06 ; 0.395206 1.305033e-01 0.006487 4.623000e-05 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 33 81 + N_TTR_5 OG_TTR_11 1 6.533219e-04 8.347847e-07 ; 0.329413 1.278262e-01 0.006063 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 33 82 + CA_TTR_5 CA_TTR_5 1 5.906351e-03 3.171363e-05 ; 0.418460 2.750000e-01 0.999999 1.220000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 34 + CA_TTR_5 CB_TTR_5 1 4.996915e-03 2.270133e-05 ; 0.406966 2.749746e-01 0.999329 2.420000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 35 + CA_TTR_5 C_TTR_5 1 4.362261e-03 1.729938e-05 ; 0.397850 2.750000e-01 1.000000 2.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 34 36 + CA_TTR_5 O_TTR_5 1 7.179221e-04 4.685565e-07 ; 0.294520 2.750000e-01 1.000000 4.200000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 34 37 + CA_TTR_5 N_TTR_6 1 9.916023e-03 8.995597e-05 ; 0.456684 2.732657e-01 0.955225 1.300000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 34 38 + CA_TTR_5 CA_TTR_6 1 2.616306e-02 6.223182e-04 ; 0.536275 2.749823e-01 0.999533 7.500000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 39 + CA_TTR_5 CB_TTR_6 1 1.908595e-02 4.277260e-04 ; 0.530977 2.129128e-01 0.194000 1.000000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 34 40 + CA_TTR_5 CG_TTR_6 1 2.548608e-02 6.013913e-04 ; 0.535561 2.700156e-01 0.876647 4.090000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 41 + CA_TTR_5 CD1_TTR_6 1 6.204754e-03 3.780136e-05 ; 0.427363 2.546137e-01 0.583646 4.070000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 42 + CA_TTR_5 CD2_TTR_6 1 6.204754e-03 3.780136e-05 ; 0.427363 2.546137e-01 0.583646 4.070000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 43 + CA_TTR_5 O_TTR_6 1 2.905533e-03 2.491376e-05 ; 0.452414 8.471345e-02 0.006565 4.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 34 45 + CA_TTR_5 CB_TTR_7 1 1.684732e-02 3.612707e-04 ; 0.527089 1.964124e-01 0.125466 1.600000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 34 48 + CA_TTR_5 CG_TTR_7 1 1.706455e-02 2.668274e-04 ; 0.500061 2.728345e-01 0.944407 5.620000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 49 + CA_TTR_5 CD1_TTR_7 1 3.285811e-03 9.872848e-06 ; 0.379869 2.733901e-01 0.958369 4.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 50 + CA_TTR_5 CD2_TTR_7 1 3.285811e-03 9.872848e-06 ; 0.379869 2.733901e-01 0.958369 4.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 34 51 + CA_TTR_5 CA_TTR_10 1 6.786799e-03 1.264078e-04 ; 0.514855 9.109537e-02 0.002398 1.050975e-04 0.001408 0.000240 6.555574e-05 0.649759 True native_MD 34 68 + CA_TTR_5 CZ_TTR_10 1 0.000000e+00 1.327891e-05 ; 0.392281 -1.327891e-05 0.000000 7.950000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 34 75 + CA_TTR_5 OH_TTR_10 1 0.000000e+00 5.981142e-06 ; 0.367056 -5.981142e-06 0.000000 9.560000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 34 76 + CA_TTR_5 C_TTR_10 1 2.504638e-03 2.113821e-05 ; 0.451219 7.419280e-02 0.001565 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 34 77 + CA_TTR_5 O_TTR_10 1 5.703163e-04 1.060981e-06 ; 0.350697 7.664150e-02 0.001665 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 34 78 + CA_TTR_5 N_TTR_11 1 2.660980e-03 2.288889e-05 ; 0.452651 7.733898e-02 0.001694 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 34 79 + CA_TTR_5 CA_TTR_11 1 0.000000e+00 7.594409e-05 ; 0.453636 -7.594409e-05 0.000000 2.215000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 34 80 + CA_TTR_5 CB_TTR_11 1 0.000000e+00 3.715313e-05 ; 0.427398 -3.715313e-05 0.000000 2.371000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 34 81 + CA_TTR_5 OG_TTR_11 1 0.000000e+00 6.271584e-06 ; 0.368509 -6.271584e-06 0.000000 1.381000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 34 82 + CA_TTR_5 C_TTR_11 1 0.000000e+00 1.424235e-05 ; 0.394577 -1.424235e-05 0.000000 1.359000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 34 83 + CA_TTR_5 O1_TTR_11 1 0.000000e+00 3.466665e-06 ; 0.350746 -3.466665e-06 0.000000 8.780000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 34 84 + CA_TTR_5 O2_TTR_11 1 0.000000e+00 3.466665e-06 ; 0.350746 -3.466665e-06 0.000000 8.780000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 34 85 + CB_TTR_5 CB_TTR_5 1 3.145571e-03 9.027892e-06 ; 0.376977 2.740014e-01 0.973968 1.960000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 35 + CB_TTR_5 C_TTR_5 1 5.734651e-03 3.075357e-05 ; 0.418374 2.673367e-01 0.816760 4.700000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 36 + CB_TTR_5 O_TTR_5 1 1.262177e-03 1.457726e-06 ; 0.323911 2.732151e-01 0.953951 5.800000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 35 37 + CB_TTR_5 N_TTR_6 1 5.198139e-03 3.222936e-05 ; 0.428615 2.095965e-01 0.177730 2.400000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 35 38 + CB_TTR_5 CA_TTR_6 1 1.458418e-02 2.786301e-04 ; 0.517040 1.908430e-01 0.108303 1.500000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 39 + CB_TTR_5 CB_TTR_6 1 9.772780e-03 9.221584e-05 ; 0.459689 2.589231e-01 0.654007 1.710000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 35 40 + CB_TTR_5 CG_TTR_6 1 5.687083e-03 2.942770e-05 ; 0.415889 2.747659e-01 0.993836 5.160000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 41 + CB_TTR_5 CD1_TTR_6 1 1.285276e-03 1.524808e-06 ; 0.325364 2.708429e-01 0.896012 4.850000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 42 + CB_TTR_5 CD2_TTR_6 1 1.285276e-03 1.524808e-06 ; 0.325364 2.708429e-01 0.896012 4.850000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 43 + CB_TTR_5 CG_TTR_7 1 9.525138e-03 1.537299e-04 ; 0.502707 1.475449e-01 0.034512 6.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 49 + CB_TTR_5 CD1_TTR_7 1 5.771360e-03 3.809000e-05 ; 0.433101 2.186178e-01 0.227277 7.060000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 50 + CB_TTR_5 CD2_TTR_7 1 5.771360e-03 3.809000e-05 ; 0.433101 2.186178e-01 0.227277 7.060000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 35 51 + CB_TTR_5 CG_TTR_9 1 0.000000e+00 1.027843e-05 ; 0.383996 -1.027843e-05 0.000000 7.790000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 35 63 + CB_TTR_5 CE1_TTR_10 1 0.000000e+00 4.809148e-06 ; 0.360445 -4.809148e-06 0.000000 7.960000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 73 + CB_TTR_5 CE2_TTR_10 1 0.000000e+00 4.809148e-06 ; 0.360445 -4.809148e-06 0.000000 7.960000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 74 + CB_TTR_5 CZ_TTR_10 1 0.000000e+00 4.912478e-06 ; 0.361084 -4.912478e-06 0.000000 9.330000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 75 + CB_TTR_5 OH_TTR_10 1 0.000000e+00 2.197466e-06 ; 0.337671 -2.197466e-06 0.000000 1.068000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 35 76 + CB_TTR_5 C_TTR_10 1 8.199107e-04 2.107591e-06 ; 0.370115 7.974192e-02 0.001800 0.000000e+00 0.001408 0.000240 4.726116e-06 0.521887 True native_MD 35 77 + CB_TTR_5 O_TTR_10 1 3.124427e-04 2.851344e-07 ; 0.311444 8.559159e-02 0.002087 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 35 78 + CB_TTR_5 CA_TTR_11 1 0.000000e+00 2.758403e-05 ; 0.416922 -2.758403e-05 0.000000 2.273000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 35 80 + CB_TTR_5 CB_TTR_11 1 0.000000e+00 1.333525e-05 ; 0.392419 -1.333525e-05 0.000000 2.201000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 35 81 + CB_TTR_5 OG_TTR_11 1 0.000000e+00 2.260628e-06 ; 0.338469 -2.260628e-06 0.000000 1.332000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 35 82 + CB_TTR_5 C_TTR_11 1 0.000000e+00 5.217507e-06 ; 0.362901 -5.217507e-06 0.000000 1.491000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 35 83 + CB_TTR_5 O1_TTR_11 1 0.000000e+00 1.280087e-06 ; 0.322802 -1.280087e-06 0.000000 1.018000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 35 84 + CB_TTR_5 O2_TTR_11 1 0.000000e+00 1.280087e-06 ; 0.322802 -1.280087e-06 0.000000 1.018000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 35 85 + C_TTR_5 C_TTR_5 1 6.081975e-03 3.397133e-05 ; 0.421222 2.722179e-01 0.929153 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 36 36 + C_TTR_5 O_TTR_5 1 1.151350e-03 1.205116e-06 ; 0.318642 2.749959e-01 0.999891 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 36 37 + C_TTR_5 N_TTR_6 1 2.454808e-03 5.478894e-06 ; 0.361504 2.749681e-01 0.999158 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 36 38 + C_TTR_5 CA_TTR_6 1 9.245653e-03 7.772715e-05 ; 0.450927 2.749429e-01 0.998492 4.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 39 + C_TTR_5 CB_TTR_6 1 7.586569e-03 5.388370e-05 ; 0.438432 2.670382e-01 0.810347 6.000000e-06 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 36 40 + C_TTR_5 CG_TTR_6 1 8.691997e-03 8.475194e-05 ; 0.462209 2.228586e-01 0.252284 2.900000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 41 + C_TTR_5 CD1_TTR_6 1 3.419904e-03 1.651050e-05 ; 0.411110 1.770956e-01 0.075326 5.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 42 + C_TTR_5 CD2_TTR_6 1 3.419904e-03 1.651050e-05 ; 0.411110 1.770956e-01 0.075326 5.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 43 + C_TTR_5 C_TTR_6 1 5.645175e-03 3.768968e-05 ; 0.433934 2.113841e-01 0.186323 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 36 44 + C_TTR_5 O_TTR_6 1 3.153199e-03 9.518872e-06 ; 0.380165 2.611303e-01 0.693269 6.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 36 45 + C_TTR_5 CG_TTR_7 1 1.091411e-02 1.125071e-04 ; 0.466515 2.646893e-01 0.761600 5.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 36 49 + C_TTR_5 CD1_TTR_7 1 1.879709e-03 3.768257e-06 ; 0.355093 2.344124e-01 0.342312 1.160000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 50 + C_TTR_5 CD2_TTR_7 1 1.879709e-03 3.768257e-06 ; 0.355093 2.344124e-01 0.342312 1.160000e-04 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 36 51 + C_TTR_5 C_TTR_8 1 2.283827e-03 8.746085e-06 ; 0.395541 1.490915e-01 0.010374 2.064425e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 58 + C_TTR_5 CA_TTR_9 1 1.401201e-03 6.566588e-06 ; 0.409078 7.474824e-02 0.001587 2.003775e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 36 61 + C_TTR_5 CE1_TTR_10 1 1.736967e-03 6.567877e-06 ; 0.394705 1.148413e-01 0.004368 2.328650e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 73 + C_TTR_5 CE2_TTR_10 1 1.736967e-03 6.567877e-06 ; 0.394705 1.148413e-01 0.004368 2.328650e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 74 + C_TTR_5 CA_TTR_11 1 2.805659e-03 1.162781e-05 ; 0.400784 1.692433e-01 0.017256 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 36 80 + C_TTR_5 CB_TTR_11 1 0.000000e+00 6.448522e-06 ; 0.369364 -6.448522e-06 0.000000 7.990000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 36 81 + C_TTR_5 OG_TTR_11 1 7.144778e-04 7.103734e-07 ; 0.315924 1.796515e-01 0.022443 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 36 82 + C_TTR_5 C_TTR_11 1 7.919677e-04 1.246287e-06 ; 0.341050 1.258163e-01 0.005763 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 36 83 + C_TTR_5 O1_TTR_11 1 2.839391e-04 1.858298e-07 ; 0.294656 1.084613e-01 0.003718 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 36 84 + C_TTR_5 O2_TTR_11 1 2.839391e-04 1.858298e-07 ; 0.294656 1.084613e-01 0.003718 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 36 85 + O_TTR_5 O_TTR_5 1 6.426468e-03 3.797709e-05 ; 0.425198 2.718711e-01 0.920679 1.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 37 37 + O_TTR_5 N_TTR_6 1 2.794105e-04 7.097296e-08 ; 0.251657 2.750000e-01 1.000000 2.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 37 38 + O_TTR_5 CA_TTR_6 1 1.797274e-03 2.936550e-06 ; 0.343192 2.749992e-01 0.999979 6.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 39 + O_TTR_5 CB_TTR_6 1 1.852591e-03 3.126231e-06 ; 0.345043 2.744593e-01 0.985820 4.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 37 40 + O_TTR_5 CG_TTR_6 1 2.291096e-03 5.497935e-06 ; 0.365897 2.386860e-01 0.383217 4.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 41 + O_TTR_5 CD1_TTR_6 1 6.271154e-04 6.931488e-07 ; 0.321549 1.418432e-01 0.029687 7.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 42 + O_TTR_5 CD2_TTR_6 1 6.271154e-04 6.931488e-07 ; 0.321549 1.418432e-01 0.029687 7.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 43 + O_TTR_5 C_TTR_6 1 2.624101e-03 6.346144e-06 ; 0.366371 2.712633e-01 0.906018 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 37 44 + O_TTR_5 O_TTR_6 1 1.090834e-03 1.081763e-06 ; 0.315788 2.749952e-01 0.999874 3.500000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 37 45 + O_TTR_5 CG_TTR_7 1 5.368112e-03 2.832466e-05 ; 0.417244 2.543422e-01 0.579477 6.600000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 37 49 + O_TTR_5 CD1_TTR_7 1 6.776777e-04 4.344741e-07 ; 0.293646 2.642546e-01 0.752905 1.120000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 50 + O_TTR_5 CD2_TTR_7 1 6.776777e-04 4.344741e-07 ; 0.293646 2.642546e-01 0.752905 1.120000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 37 51 + O_TTR_5 O_TTR_7 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 37 53 + O_TTR_5 O_TTR_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 37 59 + O_TTR_5 O_TTR_9 1 1.080637e-03 3.479719e-06 ; 0.384277 8.389878e-02 0.002000 0.000000e+00 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 37 66 + O_TTR_5 O_TTR_10 1 9.633463e-04 1.948000e-06 ; 0.355605 1.191012e-01 0.004864 1.002525e-04 0.001408 0.000240 3.000001e-06 0.502491 True native_MD 37 78 + O_TTR_5 N_TTR_11 1 4.048708e-04 4.665720e-07 ; 0.323793 8.783230e-02 0.002208 0.000000e+00 0.001408 0.000240 4.799381e-07 0.431321 True native_MD 37 79 + O_TTR_5 CA_TTR_11 1 8.072506e-04 8.656087e-07 ; 0.319928 1.882067e-01 0.027856 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 37 80 + O_TTR_5 CB_TTR_11 1 0.000000e+00 2.025143e-06 ; 0.335381 -2.025143e-06 0.000000 7.250000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 37 81 + O_TTR_5 OG_TTR_11 1 1.198647e-04 1.969933e-08 ; 0.234042 1.823354e-01 0.024017 1.988825e-04 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 37 82 + O_TTR_5 C_TTR_11 1 2.911479e-04 1.577504e-07 ; 0.285524 1.343373e-01 0.007147 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 37 83 + O_TTR_5 O1_TTR_11 1 0.000000e+00 2.491502e-06 ; 0.341223 -2.491502e-06 0.000000 8.460000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 37 84 + O_TTR_5 O2_TTR_11 1 0.000000e+00 2.491502e-06 ; 0.341223 -2.491502e-06 0.000000 8.460000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 37 85 + N_TTR_6 N_TTR_6 1 2.507849e-03 9.585319e-06 ; 0.395413 1.640349e-01 0.053349 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 38 38 + N_TTR_6 CA_TTR_6 1 5.479620e-03 2.729665e-05 ; 0.413263 2.749992e-01 0.999980 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 39 + N_TTR_6 CB_TTR_6 1 6.789512e-03 4.800781e-05 ; 0.438106 2.400520e-01 0.397295 3.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 38 40 + N_TTR_6 CG_TTR_6 1 8.772022e-03 8.262843e-05 ; 0.459556 2.328145e-01 0.328165 3.100000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 41 + N_TTR_6 CD1_TTR_6 1 2.734786e-03 9.227015e-06 ; 0.387278 2.026402e-01 0.147899 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 42 + N_TTR_6 CD2_TTR_6 1 2.734786e-03 9.227015e-06 ; 0.387278 2.026402e-01 0.147899 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 43 + N_TTR_6 O_TTR_6 1 2.495460e-03 6.436231e-06 ; 0.370323 2.418855e-01 0.417009 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 38 45 + N_TTR_6 CG_TTR_7 1 8.269808e-03 6.734285e-05 ; 0.448538 2.538863e-01 0.572541 2.600000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 38 49 + N_TTR_6 CD1_TTR_7 1 2.213976e-03 4.559105e-06 ; 0.356685 2.687858e-01 0.848628 4.700000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 50 + N_TTR_6 CD2_TTR_7 1 2.213976e-03 4.559105e-06 ; 0.356685 2.687858e-01 0.848628 4.700000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 38 51 + N_TTR_6 CE1_TTR_10 1 3.810745e-04 4.717368e-07 ; 0.327679 7.695909e-02 0.001678 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 73 + N_TTR_6 CE2_TTR_10 1 3.810745e-04 4.717368e-07 ; 0.327679 7.695909e-02 0.001678 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 74 + N_TTR_6 CZ_TTR_10 1 5.994907e-04 8.911879e-07 ; 0.337830 1.008174e-01 0.003065 9.005250e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 75 + N_TTR_6 CA_TTR_11 1 2.737087e-03 1.453583e-05 ; 0.417694 1.288479e-01 0.006222 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 38 80 + N_TTR_6 CB_TTR_11 1 1.331034e-03 2.455899e-06 ; 0.350217 1.803465e-01 0.022841 4.794000e-05 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 38 81 + N_TTR_6 OG_TTR_11 1 2.485991e-04 1.038830e-07 ; 0.273427 1.487287e-01 0.010279 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 38 82 + N_TTR_6 C_TTR_11 1 8.050167e-04 1.812103e-06 ; 0.362018 8.940605e-02 0.002298 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 38 83 + N_TTR_6 O1_TTR_11 1 1.240261e-04 5.275919e-08 ; 0.274240 7.289007e-02 0.001514 2.277500e-06 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 38 84 + N_TTR_6 O2_TTR_11 1 1.240261e-04 5.275919e-08 ; 0.274240 7.289007e-02 0.001514 2.277500e-06 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 38 85 + CA_TTR_6 CA_TTR_6 1 6.737426e-03 4.126629e-05 ; 0.427744 2.750000e-01 1.000000 1.000000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 39 + CA_TTR_6 CB_TTR_6 1 5.273123e-03 2.527819e-05 ; 0.410626 2.749982e-01 0.999952 2.100000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 39 40 + CA_TTR_6 CG_TTR_6 1 1.269623e-02 1.465443e-04 ; 0.475389 2.749923e-01 0.999797 1.240000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 41 + CA_TTR_6 CD1_TTR_6 1 8.123993e-03 6.143542e-05 ; 0.443039 2.685717e-01 0.843842 1.460000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 42 + CA_TTR_6 CD2_TTR_6 1 8.123993e-03 6.143542e-05 ; 0.443039 2.685717e-01 0.843842 1.460000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 43 + CA_TTR_6 C_TTR_6 1 5.509826e-03 2.759835e-05 ; 0.413642 2.750000e-01 0.999999 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 39 44 + CA_TTR_6 O_TTR_6 1 9.231555e-04 7.747420e-07 ; 0.307124 2.749999e-01 0.999998 9.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 39 45 + CA_TTR_6 N_TTR_7 1 8.659549e-03 6.844485e-05 ; 0.446314 2.738986e-01 0.971327 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 39 46 + CA_TTR_6 CA_TTR_7 1 2.815780e-02 7.208670e-04 ; 0.542887 2.749681e-01 0.999158 1.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 47 + CA_TTR_6 CB_TTR_7 1 2.075563e-02 4.490485e-04 ; 0.527869 2.398384e-01 0.395060 1.400000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 39 48 + CA_TTR_6 CG_TTR_7 1 2.172400e-02 4.308306e-04 ; 0.520269 2.738502e-01 0.970086 1.510000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 49 + CA_TTR_6 CD1_TTR_7 1 7.319714e-03 4.895458e-05 ; 0.434060 2.736118e-01 0.963998 2.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 50 + CA_TTR_6 CD2_TTR_7 1 7.319714e-03 4.895458e-05 ; 0.434060 2.736118e-01 0.963998 2.050000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 39 51 + CA_TTR_6 C_TTR_7 1 4.763991e-03 7.298973e-05 ; 0.498366 7.773564e-02 0.005460 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 39 52 + CA_TTR_6 O_TTR_7 1 5.096431e-03 4.217904e-05 ; 0.449751 1.539485e-01 0.040872 3.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 39 53 + CA_TTR_6 CD1_TTR_10 1 1.618413e-03 8.473526e-06 ; 0.416705 7.727777e-02 0.001692 9.982500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 71 + CA_TTR_6 CD2_TTR_10 1 1.618413e-03 8.473526e-06 ; 0.416705 7.727777e-02 0.001692 9.982500e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 39 72 + CA_TTR_6 CA_TTR_11 1 0.000000e+00 7.250401e-05 ; 0.451887 -7.250401e-05 0.000000 1.513000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 39 80 + CA_TTR_6 CB_TTR_11 1 0.000000e+00 3.596335e-05 ; 0.426241 -3.596335e-05 0.000000 1.807000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 39 81 + CA_TTR_6 OG_TTR_11 1 0.000000e+00 6.019827e-06 ; 0.367253 -6.019827e-06 0.000000 1.004000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 39 82 + CA_TTR_6 C_TTR_11 1 0.000000e+00 1.342222e-05 ; 0.392632 -1.342222e-05 0.000000 8.610000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 39 83 + CA_TTR_6 O1_TTR_11 1 5.931419e-04 6.552602e-07 ; 0.321521 1.342281e-01 0.007127 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 39 84 + CA_TTR_6 O2_TTR_11 1 5.931419e-04 6.552602e-07 ; 0.321521 1.342281e-01 0.007127 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 39 85 + CB_TTR_6 CB_TTR_6 1 5.710542e-03 2.969217e-05 ; 0.416224 2.745697e-01 0.988699 1.300000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 40 40 + CB_TTR_6 CG_TTR_6 1 4.456655e-03 1.805780e-05 ; 0.399279 2.749750e-01 0.999340 1.240000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 41 + CB_TTR_6 CD1_TTR_6 1 2.214903e-03 4.490320e-06 ; 0.355757 2.731318e-01 0.951854 1.780000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 42 + CB_TTR_6 CD2_TTR_6 1 2.214903e-03 4.490320e-06 ; 0.355757 2.731318e-01 0.951854 1.780000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 43 + CB_TTR_6 C_TTR_6 1 9.253338e-03 8.151569e-05 ; 0.454455 2.626005e-01 0.720720 0.000000e+00 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 40 44 + CB_TTR_6 O_TTR_6 1 3.336208e-03 1.026418e-05 ; 0.381369 2.710954e-01 0.902009 8.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 40 45 + CB_TTR_6 N_TTR_7 1 6.006579e-03 3.678622e-05 ; 0.427737 2.451937e-01 0.455086 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 40 46 + CB_TTR_6 CA_TTR_7 1 1.901228e-02 3.994149e-04 ; 0.525289 2.262477e-01 0.275909 2.600000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 47 + CB_TTR_6 CB_TTR_7 1 7.566358e-03 1.056369e-04 ; 0.490706 1.354871e-01 0.025099 5.600000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 40 48 + CB_TTR_6 CG_TTR_7 1 7.651516e-03 5.334431e-05 ; 0.437076 2.743765e-01 0.983667 2.100000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 49 + CB_TTR_6 CD1_TTR_7 1 3.174743e-03 9.183557e-06 ; 0.377471 2.743761e-01 0.983656 2.100000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 50 + CB_TTR_6 CD2_TTR_7 1 3.174743e-03 9.183557e-06 ; 0.377471 2.743761e-01 0.983656 2.100000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 40 51 + CB_TTR_6 C_TTR_9 1 3.502970e-03 2.808233e-05 ; 0.447369 1.092395e-01 0.003792 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 40 65 + CB_TTR_6 N_TTR_10 1 2.042372e-03 1.286303e-05 ; 0.429736 8.107114e-02 0.001862 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 40 67 + CB_TTR_6 CA_TTR_10 1 7.784294e-03 1.252895e-04 ; 0.502477 1.209104e-01 0.005092 1.359750e-04 0.001408 0.000240 3.181365e-05 0.611767 True native_MD 40 68 + CB_TTR_6 N_TTR_11 1 1.319166e-03 5.895882e-06 ; 0.405859 7.378879e-02 0.001549 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 40 79 + CB_TTR_6 CA_TTR_11 1 0.000000e+00 3.480791e-05 ; 0.425082 -3.480791e-05 0.000000 1.388000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 40 80 + CB_TTR_6 CB_TTR_11 1 0.000000e+00 1.716064e-05 ; 0.400754 -1.716064e-05 0.000000 1.575000e-03 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 40 81 + CB_TTR_6 OG_TTR_11 1 0.000000e+00 2.892444e-06 ; 0.345493 -2.892444e-06 0.000000 9.310000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 40 82 + CB_TTR_6 C_TTR_11 1 0.000000e+00 6.511663e-06 ; 0.369664 -6.511663e-06 0.000000 8.590000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 40 83 + CB_TTR_6 O1_TTR_11 1 4.855331e-04 4.533696e-07 ; 0.312636 1.299946e-01 0.006405 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 40 84 + CB_TTR_6 O2_TTR_11 1 4.855331e-04 4.533696e-07 ; 0.312636 1.299946e-01 0.006405 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 40 85 + CG_TTR_6 CG_TTR_6 1 6.312918e-03 3.625083e-05 ; 0.423170 2.748416e-01 0.995824 2.520000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 41 + CG_TTR_6 CD1_TTR_6 1 3.278143e-03 9.848144e-06 ; 0.379858 2.727981e-01 0.943501 4.280000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 42 + CG_TTR_6 CD2_TTR_6 1 3.278143e-03 9.848144e-06 ; 0.379858 2.727981e-01 0.943501 4.280000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 43 + CG_TTR_6 C_TTR_6 1 8.536140e-03 6.788422e-05 ; 0.446771 2.683455e-01 0.838815 1.700000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 41 44 + CG_TTR_6 O_TTR_6 1 2.446554e-03 5.502998e-06 ; 0.361971 2.719257e-01 0.922009 4.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 41 45 + CG_TTR_6 N_TTR_7 1 6.911655e-03 5.587386e-05 ; 0.447993 2.137447e-01 0.198310 1.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 41 46 + CG_TTR_6 CA_TTR_7 1 2.691782e-02 7.370276e-04 ; 0.549002 2.457740e-01 0.462115 1.210000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 47 + CG_TTR_6 CB_TTR_7 1 7.325314e-03 8.050549e-05 ; 0.471520 1.666353e-01 0.057142 1.900000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 41 48 + CG_TTR_6 CG_TTR_7 1 1.575780e-02 2.263746e-04 ; 0.493047 2.742228e-01 0.979680 6.620000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 49 + CG_TTR_6 CD1_TTR_7 1 5.731700e-03 2.999253e-05 ; 0.416666 2.738380e-01 0.973049 7.030000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 50 + CG_TTR_6 CD2_TTR_7 1 5.731700e-03 2.999253e-05 ; 0.416666 2.738380e-01 0.973049 7.030000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 41 51 + CG_TTR_6 C_TTR_7 1 7.934421e-03 9.274856e-05 ; 0.476393 1.696928e-01 0.061948 3.200000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 41 52 + CG_TTR_6 O_TTR_7 1 3.417773e-03 1.543482e-05 ; 0.406562 1.892016e-01 0.103708 4.800000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 41 53 + CG_TTR_6 CA_TTR_8 1 1.741851e-02 5.281976e-04 ; 0.558424 1.436036e-01 0.031100 3.110000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 55 + CG_TTR_6 CB_TTR_8 1 1.197709e-02 2.459767e-04 ; 0.523308 1.457971e-01 0.032955 6.140000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 41 56 + CG_TTR_6 OG_TTR_8 1 4.911907e-03 3.119006e-05 ; 0.430323 1.933856e-01 0.115826 3.180000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 41 57 + CG_TTR_6 CB_TTR_9 1 0.000000e+00 2.814043e-05 ; 0.417616 -2.814043e-05 0.000000 7.310000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 41 62 + CG_TTR_6 CG_TTR_9 1 0.000000e+00 2.878428e-05 ; 0.418404 -2.878428e-05 0.000000 8.640000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 41 63 + CG_TTR_6 C_TTR_9 1 5.770459e-03 6.417257e-05 ; 0.472451 1.297213e-01 0.006360 8.600000e-05 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 41 65 + CG_TTR_6 N_TTR_10 1 3.634117e-03 2.676638e-05 ; 0.441095 1.233526e-01 0.005416 8.479250e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 41 67 + CG_TTR_6 OH_TTR_10 1 0.000000e+00 5.745110e-06 ; 0.365826 -5.745110e-06 0.000000 7.090000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 41 76 + CG_TTR_6 C_TTR_10 1 3.545646e-03 3.478653e-05 ; 0.462686 9.034822e-02 0.002353 1.302175e-04 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 41 77 + CG_TTR_6 N_TTR_11 1 2.485843e-03 1.557812e-05 ; 0.429378 9.916816e-02 0.002940 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 41 79 + CG_TTR_6 CA_TTR_11 1 0.000000e+00 7.897795e-05 ; 0.455120 -7.897795e-05 0.000000 3.100000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 41 80 + CG_TTR_6 CB_TTR_11 1 0.000000e+00 3.811753e-05 ; 0.428312 -3.811753e-05 0.000000 2.955000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 41 81 + CG_TTR_6 OG_TTR_11 1 0.000000e+00 6.454511e-06 ; 0.369393 -6.454511e-06 0.000000 1.741000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 41 82 + CG_TTR_6 C_TTR_11 1 0.000000e+00 1.485393e-05 ; 0.395962 -1.485393e-05 0.000000 1.910000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 41 83 + CG_TTR_6 O1_TTR_11 1 0.000000e+00 3.655403e-06 ; 0.352299 -3.655403e-06 0.000000 1.320000e-03 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 41 84 + CG_TTR_6 O2_TTR_11 1 0.000000e+00 3.655403e-06 ; 0.352299 -3.655403e-06 0.000000 1.320000e-03 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 41 85 + CD1_TTR_6 CD1_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 0.900660 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 42 + CD1_TTR_6 CD2_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 0.900660 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 43 + CD1_TTR_6 C_TTR_6 1 3.696053e-03 1.394860e-05 ; 0.394577 2.448420e-01 0.450878 4.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 42 44 + CD1_TTR_6 O_TTR_6 1 1.098252e-03 1.222577e-06 ; 0.321931 2.466423e-01 0.472836 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 42 45 + CD1_TTR_6 N_TTR_7 1 1.837381e-03 5.211067e-06 ; 0.376231 1.619616e-01 0.050506 3.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 42 46 + CD1_TTR_6 CA_TTR_7 1 1.034508e-02 1.185965e-04 ; 0.474850 2.255982e-01 0.271216 1.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 47 + CD1_TTR_6 CB_TTR_7 1 2.894788e-03 1.173230e-05 ; 0.399295 1.785626e-01 0.078302 2.270000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 42 48 + CD1_TTR_6 CG_TTR_7 1 6.184477e-03 3.594566e-05 ; 0.424024 2.660109e-01 0.788655 6.790000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 49 + CD1_TTR_6 CD1_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 0.841947 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 50 + CD1_TTR_6 CD2_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 0.841947 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 42 51 + CD1_TTR_6 C_TTR_7 1 2.184241e-03 8.349801e-06 ; 0.395424 1.428450e-01 0.030483 6.300000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 42 52 + CD1_TTR_6 O_TTR_7 1 6.620431e-04 7.582632e-07 ; 0.323461 1.445082e-01 0.031852 9.500000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 42 53 + CD1_TTR_6 N_TTR_8 1 2.707599e-03 1.515961e-05 ; 0.421390 1.208984e-01 0.017073 4.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 42 54 + CD1_TTR_6 CA_TTR_8 1 8.203198e-03 1.075498e-04 ; 0.485591 1.564217e-01 0.043631 3.750000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 55 + CD1_TTR_6 CB_TTR_8 1 5.897387e-03 4.912900e-05 ; 0.450242 1.769788e-01 0.075094 5.980000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 42 56 + CD1_TTR_6 OG_TTR_8 1 7.755539e-04 9.409492e-07 ; 0.326582 1.598077e-01 0.047713 4.040000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 42 57 + CD1_TTR_6 CG_TTR_9 1 0.000000e+00 1.014119e-05 ; 0.383567 -1.014119e-05 0.000000 7.060000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 42 63 + CD1_TTR_6 O_TTR_9 1 6.301649e-04 1.273597e-06 ; 0.355574 7.795004e-02 0.001721 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 42 66 + CD1_TTR_6 N_TTR_11 1 6.037170e-04 8.564402e-07 ; 0.335205 1.063922e-01 0.003529 1.818050e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 42 79 + CD1_TTR_6 CA_TTR_11 1 0.000000e+00 2.775899e-05 ; 0.417142 -2.775899e-05 0.000000 2.398000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 42 80 + CD1_TTR_6 CB_TTR_11 1 0.000000e+00 1.336027e-05 ; 0.392480 -1.336027e-05 0.000000 2.236000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 42 81 + CD1_TTR_6 OG_TTR_11 1 0.000000e+00 2.267835e-06 ; 0.338559 -2.267835e-06 0.000000 1.366000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 42 82 + CD1_TTR_6 C_TTR_11 1 0.000000e+00 5.277894e-06 ; 0.363250 -5.277894e-06 0.000000 1.636000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 42 83 + CD1_TTR_6 O1_TTR_11 1 0.000000e+00 1.296242e-06 ; 0.323140 -1.296242e-06 0.000000 1.121000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 42 84 + CD1_TTR_6 O2_TTR_11 1 0.000000e+00 1.296242e-06 ; 0.323140 -1.296242e-06 0.000000 1.121000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 42 85 + CD2_TTR_6 CD2_TTR_6 1 1.872488e-03 3.234048e-06 ; 0.346381 2.710388e-01 0.900660 5.210000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 43 + CD2_TTR_6 C_TTR_6 1 3.696053e-03 1.394860e-05 ; 0.394577 2.448420e-01 0.450878 4.100000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 43 44 + CD2_TTR_6 O_TTR_6 1 1.098252e-03 1.222577e-06 ; 0.321931 2.466423e-01 0.472836 7.400000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 43 45 + CD2_TTR_6 N_TTR_7 1 1.837381e-03 5.211067e-06 ; 0.376231 1.619616e-01 0.050506 3.000000e-06 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 43 46 + CD2_TTR_6 CA_TTR_7 1 1.034508e-02 1.185965e-04 ; 0.474850 2.255982e-01 0.271216 1.690000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 47 + CD2_TTR_6 CB_TTR_7 1 2.894788e-03 1.173230e-05 ; 0.399295 1.785626e-01 0.078302 2.270000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 43 48 + CD2_TTR_6 CG_TTR_7 1 6.184477e-03 3.594566e-05 ; 0.424024 2.660109e-01 0.788655 6.790000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 49 + CD2_TTR_6 CD1_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 0.841947 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 50 + CD2_TTR_6 CD2_TTR_7 1 2.212307e-03 4.557306e-06 ; 0.356706 2.684866e-01 0.841947 6.930000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 43 51 + CD2_TTR_6 C_TTR_7 1 2.184241e-03 8.349801e-06 ; 0.395424 1.428450e-01 0.030483 6.300000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 43 52 + CD2_TTR_6 O_TTR_7 1 6.620431e-04 7.582632e-07 ; 0.323461 1.445082e-01 0.031852 9.500000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 43 53 + CD2_TTR_6 N_TTR_8 1 2.707599e-03 1.515961e-05 ; 0.421390 1.208984e-01 0.017073 4.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 43 54 + CD2_TTR_6 CA_TTR_8 1 8.203198e-03 1.075498e-04 ; 0.485591 1.564217e-01 0.043631 3.750000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 55 + CD2_TTR_6 CB_TTR_8 1 5.897387e-03 4.912900e-05 ; 0.450242 1.769788e-01 0.075094 5.980000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 43 56 + CD2_TTR_6 OG_TTR_8 1 7.755539e-04 9.409492e-07 ; 0.326582 1.598077e-01 0.047713 4.040000e-04 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 43 57 + CD2_TTR_6 CG_TTR_9 1 0.000000e+00 1.014119e-05 ; 0.383567 -1.014119e-05 0.000000 7.060000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 43 63 + CD2_TTR_6 O_TTR_9 1 6.301649e-04 1.273597e-06 ; 0.355574 7.795004e-02 0.001721 0.000000e+00 0.001408 0.000240 1.503992e-06 0.474393 True native_MD 43 66 + CD2_TTR_6 N_TTR_11 1 6.037170e-04 8.564402e-07 ; 0.335205 1.063922e-01 0.003529 1.818050e-04 0.001408 0.000240 2.742926e-06 0.498753 True native_MD 43 79 + CD2_TTR_6 CA_TTR_11 1 0.000000e+00 2.775899e-05 ; 0.417142 -2.775899e-05 0.000000 2.398000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 43 80 + CD2_TTR_6 CB_TTR_11 1 0.000000e+00 1.336027e-05 ; 0.392480 -1.336027e-05 0.000000 2.236000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 43 81 + CD2_TTR_6 OG_TTR_11 1 0.000000e+00 2.267835e-06 ; 0.338559 -2.267835e-06 0.000000 1.366000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 43 82 + CD2_TTR_6 C_TTR_11 1 0.000000e+00 5.277894e-06 ; 0.363250 -5.277894e-06 0.000000 1.636000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 43 83 + CD2_TTR_6 O1_TTR_11 1 0.000000e+00 1.296242e-06 ; 0.323140 -1.296242e-06 0.000000 1.121000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 43 84 + CD2_TTR_6 O2_TTR_11 1 0.000000e+00 1.296242e-06 ; 0.323140 -1.296242e-06 0.000000 1.121000e-03 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 43 85 + C_TTR_6 C_TTR_6 1 6.380054e-03 3.769239e-05 ; 0.425179 2.699822e-01 0.875873 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 44 44 + C_TTR_6 O_TTR_6 1 1.222260e-03 1.358118e-06 ; 0.321832 2.749981e-01 0.999951 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 44 45 + C_TTR_6 N_TTR_7 1 2.305736e-03 4.833657e-06 ; 0.357748 2.749688e-01 0.999177 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 44 46 + C_TTR_6 CA_TTR_7 1 7.386116e-03 4.960405e-05 ; 0.434360 2.749509e-01 0.998704 0.000000e+00 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 44 47 + C_TTR_6 CB_TTR_7 1 6.709124e-03 4.149097e-05 ; 0.428431 2.712177e-01 0.904926 0.000000e+00 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 44 48 + C_TTR_6 CG_TTR_7 1 1.032941e-02 1.064689e-04 ; 0.466507 2.505352e-01 0.524041 1.300000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 44 49 + C_TTR_6 CD1_TTR_7 1 2.824286e-03 1.281223e-05 ; 0.406867 1.556440e-01 0.042744 3.600000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 44 50 + C_TTR_6 CD2_TTR_7 1 2.824286e-03 1.281223e-05 ; 0.406867 1.556440e-01 0.042744 3.600000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 44 51 + C_TTR_6 C_TTR_7 1 6.282668e-03 3.822627e-05 ; 0.427271 2.581465e-01 0.640729 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 44 52 + C_TTR_6 O_TTR_7 1 2.610924e-03 6.268628e-06 ; 0.365929 2.718666e-01 0.920570 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 44 53 + C_TTR_6 CB_TTR_9 1 1.944152e-03 1.215001e-05 ; 0.429182 7.777214e-02 0.001713 1.426000e-04 0.001408 0.000240 5.570103e-06 0.529082 True native_MD 44 62 + C_TTR_6 CE1_TTR_10 1 1.210862e-03 3.814831e-06 ; 0.382881 9.608471e-02 0.002720 5.268500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 73 + C_TTR_6 CE2_TTR_10 1 1.210862e-03 3.814831e-06 ; 0.382881 9.608471e-02 0.002720 5.268500e-05 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 74 + C_TTR_6 CZ_TTR_10 1 1.596326e-03 7.212779e-06 ; 0.406596 8.832438e-02 0.002236 2.185975e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 75 + C_TTR_6 CA_TTR_11 1 5.284322e-03 4.128277e-05 ; 0.445448 1.691024e-01 0.017195 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 44 80 + C_TTR_6 CB_TTR_11 1 0.000000e+00 6.369764e-06 ; 0.368986 -6.369764e-06 0.000000 7.300000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 44 81 + C_TTR_6 OG_TTR_11 1 6.894976e-04 6.609284e-07 ; 0.314005 1.798254e-01 0.022542 0.000000e+00 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 44 82 + C_TTR_6 C_TTR_11 1 1.086349e-03 2.515647e-06 ; 0.363731 1.172813e-01 0.004646 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 44 83 + C_TTR_6 O1_TTR_11 1 2.352164e-04 1.368738e-07 ; 0.288941 1.010544e-01 0.003084 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 44 84 + C_TTR_6 O2_TTR_11 1 2.352164e-04 1.368738e-07 ; 0.288941 1.010544e-01 0.003084 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 44 85 + O_TTR_6 O_TTR_6 1 6.657090e-03 4.084868e-05 ; 0.427874 2.712257e-01 0.905118 6.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 45 45 + O_TTR_6 N_TTR_7 1 2.451492e-04 5.463469e-08 ; 0.246229 2.749999e-01 0.999998 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 45 46 + O_TTR_6 CA_TTR_7 1 1.347349e-03 1.650320e-06 ; 0.327101 2.749997e-01 0.999991 0.000000e+00 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 45 47 + O_TTR_6 CB_TTR_7 1 1.420329e-03 1.836882e-06 ; 0.330077 2.745597e-01 0.988439 5.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 45 48 + O_TTR_6 CG_TTR_7 1 2.925025e-03 8.017690e-06 ; 0.374099 2.667779e-01 0.804794 4.700000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 45 49 + O_TTR_6 CD1_TTR_7 1 5.421808e-04 5.220734e-07 ; 0.314242 1.407657e-01 0.028854 5.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 45 50 + O_TTR_6 CD2_TTR_7 1 5.421808e-04 5.220734e-07 ; 0.314242 1.407657e-01 0.028854 5.700000e-05 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 45 51 + O_TTR_6 C_TTR_7 1 1.806032e-03 2.969291e-06 ; 0.343548 2.746238e-01 0.990112 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 45 52 + O_TTR_6 O_TTR_7 1 6.736431e-04 4.125411e-07 ; 0.291411 2.749999e-01 0.999997 4.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 45 53 + O_TTR_6 O_TTR_8 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 45 59 + O_TTR_6 CB_TTR_9 1 6.800118e-04 1.255077e-06 ; 0.350235 9.210909e-02 0.002460 2.124550e-04 0.001408 0.000240 1.772574e-06 0.480933 True native_MD 45 62 + O_TTR_6 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 45 66 + O_TTR_6 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 45 78 + O_TTR_6 CA_TTR_11 1 1.640111e-03 3.903223e-06 ; 0.365391 1.722913e-01 0.018637 0.000000e+00 0.001408 0.000240 4.153495e-06 0.516300 True native_MD 45 80 + O_TTR_6 CB_TTR_11 1 0.000000e+00 2.048969e-06 ; 0.335708 -2.048969e-06 0.000000 7.900000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 45 81 + O_TTR_6 OG_TTR_11 1 1.384107e-04 2.742203e-08 ; 0.241447 1.746544e-01 0.019783 0.000000e+00 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 45 82 + O_TTR_6 C_TTR_11 1 5.141406e-04 4.920827e-07 ; 0.313925 1.342968e-01 0.007140 0.000000e+00 0.001408 0.000240 8.269429e-07 0.451327 True native_MD 45 83 + O_TTR_6 O1_TTR_11 1 0.000000e+00 2.496601e-06 ; 0.341281 -2.496601e-06 0.000000 8.590000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 45 84 + O_TTR_6 O2_TTR_11 1 0.000000e+00 2.496601e-06 ; 0.341281 -2.496601e-06 0.000000 8.590000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 45 85 + N_TTR_7 N_TTR_7 1 2.063263e-03 8.165461e-06 ; 0.397714 1.303373e-01 0.021907 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 46 46 + N_TTR_7 CA_TTR_7 1 6.527842e-03 3.874037e-05 ; 0.425499 2.749891e-01 0.999713 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 46 47 + N_TTR_7 CB_TTR_7 1 6.451298e-03 4.216818e-05 ; 0.432404 2.467455e-01 0.474127 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 46 48 + N_TTR_7 CG_TTR_7 1 8.726930e-03 7.744074e-05 ; 0.455007 2.458632e-01 0.463205 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 46 49 + N_TTR_7 CD1_TTR_7 1 2.738878e-03 9.316198e-06 ; 0.387803 2.013013e-01 0.142760 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 46 50 + N_TTR_7 CD2_TTR_7 1 2.738878e-03 9.316198e-06 ; 0.387803 2.013013e-01 0.142760 2.900000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 46 51 + N_TTR_7 C_TTR_7 1 1.684175e-03 8.967284e-06 ; 0.417874 7.907760e-02 0.005657 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 46 52 + N_TTR_7 O_TTR_7 1 2.486070e-03 5.851433e-06 ; 0.364719 2.640612e-01 0.749069 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 46 53 + N_TTR_7 CA_TTR_11 1 2.553700e-03 2.208465e-05 ; 0.453058 7.382257e-02 0.001550 0.000000e+00 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 46 80 + N_TTR_7 CB_TTR_11 1 1.046522e-03 1.766134e-06 ; 0.345048 1.550291e-01 0.012052 0.000000e+00 0.001408 0.000240 3.676082e-06 0.511074 True native_MD 46 81 + N_TTR_7 OG_TTR_11 1 3.073853e-04 1.825705e-07 ; 0.289929 1.293825e-01 0.006306 0.000000e+00 0.001408 0.000240 6.627671e-07 0.443079 True native_MD 46 82 + CA_TTR_7 CA_TTR_7 1 6.795897e-03 4.198567e-05 ; 0.428360 2.749998e-01 0.999996 6.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 47 + CA_TTR_7 CB_TTR_7 1 5.184984e-03 2.444087e-05 ; 0.409476 2.749909e-01 0.999759 1.200000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 47 48 + CA_TTR_7 CG_TTR_7 1 1.292348e-02 1.518354e-04 ; 0.476796 2.749956e-01 0.999884 7.800000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 49 + CA_TTR_7 CD1_TTR_7 1 7.879218e-03 5.695681e-05 ; 0.439721 2.724963e-01 0.936009 1.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 47 50 + CA_TTR_7 CD2_TTR_7 1 7.879218e-03 5.695681e-05 ; 0.439721 2.724963e-01 0.936009 1.540000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 47 51 + CA_TTR_7 C_TTR_7 1 4.749993e-03 2.051131e-05 ; 0.403537 2.750000e-01 0.999999 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 47 52 + CA_TTR_7 O_TTR_7 1 7.714919e-04 5.410908e-07 ; 0.298073 2.750000e-01 1.000000 7.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 47 53 + CA_TTR_7 N_TTR_8 1 1.010813e-02 9.399013e-05 ; 0.458566 2.717687e-01 0.918192 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 47 54 + CA_TTR_7 CA_TTR_8 1 2.582242e-02 6.062267e-04 ; 0.535106 2.749785e-01 0.999433 2.800000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 55 + CA_TTR_7 CB_TTR_8 1 1.381379e-02 2.560814e-04 ; 0.514451 1.862891e-01 0.096029 8.300000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 47 56 + CA_TTR_7 OG_TTR_8 1 2.326142e-03 8.131038e-06 ; 0.389570 1.663667e-01 0.056738 3.300000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 47 57 + CA_TTR_7 CD_TTR_9 1 1.840927e-02 3.605516e-04 ; 0.519185 2.349881e-01 0.347557 4.600000e-05 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 47 64 + CA_TTR_7 CA_TTR_11 1 0.000000e+00 6.956099e-05 ; 0.450330 -6.956099e-05 0.000000 1.092000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 47 80 + CA_TTR_7 CB_TTR_11 1 0.000000e+00 3.512437e-05 ; 0.425403 -3.512437e-05 0.000000 1.492000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 47 81 + CA_TTR_7 OG_TTR_11 1 0.000000e+00 5.899410e-06 ; 0.366635 -5.899410e-06 0.000000 8.620000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 47 82 + CA_TTR_7 C_TTR_11 1 4.054288e-03 2.628003e-05 ; 0.431803 1.563663e-01 0.012466 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 47 83 + CA_TTR_7 O1_TTR_11 1 7.604301e-04 1.014818e-06 ; 0.331809 1.424526e-01 0.008772 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 47 84 + CA_TTR_7 O2_TTR_11 1 7.604301e-04 1.014818e-06 ; 0.331809 1.424526e-01 0.008772 0.000000e+00 0.001408 0.000240 3.362209e-06 0.507287 True native_MD 47 85 + CB_TTR_7 CB_TTR_7 1 5.330844e-03 2.587525e-05 ; 0.411479 2.745664e-01 0.988614 1.200000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 48 48 + CB_TTR_7 CG_TTR_7 1 4.543190e-03 1.876492e-05 ; 0.400557 2.749889e-01 0.999707 1.290000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 49 + CB_TTR_7 CD1_TTR_7 1 2.015879e-03 3.726556e-06 ; 0.350327 2.726222e-01 0.939127 2.020000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 48 50 + CB_TTR_7 CD2_TTR_7 1 2.015879e-03 3.726556e-06 ; 0.350327 2.726222e-01 0.939127 2.020000e-04 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 48 51 + CB_TTR_7 C_TTR_7 1 8.224522e-03 6.399467e-05 ; 0.445149 2.642515e-01 0.752844 1.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 48 52 + CB_TTR_7 O_TTR_7 1 1.466103e-03 1.959842e-06 ; 0.331902 2.741878e-01 0.978776 1.700000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 48 53 + CB_TTR_7 N_TTR_8 1 6.551591e-03 4.789014e-05 ; 0.440538 2.240720e-01 0.260500 0.000000e+00 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 48 54 + CB_TTR_7 CA_TTR_8 1 1.408024e-02 2.827347e-04 ; 0.521349 1.752995e-01 0.071836 4.300000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 55 + CB_TTR_7 CD_TTR_9 1 5.947836e-03 7.497474e-05 ; 0.482421 1.179622e-01 0.015799 1.050000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 48 64 + CB_TTR_7 CA_TTR_11 1 0.000000e+00 3.330569e-05 ; 0.423523 -3.330569e-05 0.000000 9.850000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 48 80 + CB_TTR_7 CB_TTR_11 1 0.000000e+00 1.674129e-05 ; 0.399929 -1.674129e-05 0.000000 1.293000e-03 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 48 81 + CB_TTR_7 OG_TTR_11 1 0.000000e+00 2.825118e-06 ; 0.344815 -2.825118e-06 0.000000 7.810000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 48 82 + CB_TTR_7 C_TTR_11 1 2.277856e-03 7.727034e-06 ; 0.387627 1.678726e-01 0.016669 1.245250e-04 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 48 83 + CB_TTR_7 O1_TTR_11 1 5.598101e-04 5.013203e-07 ; 0.310465 1.562810e-01 0.012439 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 48 84 + CB_TTR_7 O2_TTR_11 1 5.598101e-04 5.013203e-07 ; 0.310465 1.562810e-01 0.012439 0.000000e+00 0.001408 0.000240 1.631652e-06 0.477625 True native_MD 48 85 + CG_TTR_7 CG_TTR_7 1 6.241501e-03 3.542847e-05 ; 0.422355 2.748943e-01 0.997212 2.470000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 49 + CG_TTR_7 CD1_TTR_7 1 2.964750e-03 8.020335e-06 ; 0.373279 2.739831e-01 0.973498 4.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 49 50 + CG_TTR_7 CD2_TTR_7 1 2.964750e-03 8.020335e-06 ; 0.373279 2.739831e-01 0.973498 4.380000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 49 51 + CG_TTR_7 C_TTR_7 1 1.151624e-02 1.251857e-04 ; 0.470660 2.648543e-01 0.764925 2.600000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 49 52 + CG_TTR_7 O_TTR_7 1 3.555074e-03 1.164047e-05 ; 0.385348 2.714358e-01 0.910154 8.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 49 53 + CG_TTR_7 N_TTR_8 1 5.982429e-03 5.974736e-05 ; 0.464059 1.497533e-01 0.036585 3.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 49 54 + CG_TTR_7 CA_TTR_8 1 2.482650e-02 7.507209e-04 ; 0.558162 2.052544e-01 0.158472 2.400000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 55 + CG_TTR_7 CA_TTR_9 1 1.241870e-02 3.902905e-04 ; 0.561762 9.878796e-02 0.009521 4.580000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 61 + CG_TTR_7 CG_TTR_9 1 1.194296e-02 1.732332e-04 ; 0.493840 2.058414e-01 0.220529 9.600000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 49 63 + CG_TTR_7 CD_TTR_9 1 1.100997e-02 1.272654e-04 ; 0.475504 2.381234e-01 0.377564 4.810000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 49 64 + CG_TTR_7 CA_TTR_11 1 0.000000e+00 7.717621e-05 ; 0.454245 -7.717621e-05 0.000000 2.539000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 49 80 + CG_TTR_7 CB_TTR_11 1 0.000000e+00 3.750953e-05 ; 0.427739 -3.750953e-05 0.000000 2.572000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 49 81 + CG_TTR_7 OG_TTR_11 1 0.000000e+00 6.320365e-06 ; 0.368747 -6.320365e-06 0.000000 1.469000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 49 82 + CG_TTR_7 C_TTR_11 1 0.000000e+00 1.448212e-05 ; 0.395126 -1.448212e-05 0.000000 1.553000e-03 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 49 83 + CG_TTR_7 O1_TTR_11 1 0.000000e+00 3.563372e-06 ; 0.351551 -3.563372e-06 0.000000 1.082000e-03 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 49 84 + CG_TTR_7 O2_TTR_11 1 0.000000e+00 3.563372e-06 ; 0.351551 -3.563372e-06 0.000000 1.082000e-03 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 49 85 + CD1_TTR_7 CD1_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 0.943918 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 50 50 + CD1_TTR_7 CD2_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 0.943918 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 50 51 + CD1_TTR_7 C_TTR_7 1 3.043029e-03 9.525416e-06 ; 0.382469 2.430347e-01 0.429861 6.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 50 52 + CD1_TTR_7 O_TTR_7 1 8.641471e-04 7.677774e-07 ; 0.310057 2.431532e-01 0.431209 1.030000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 50 53 + CD1_TTR_7 N_TTR_8 1 3.289986e-03 1.510280e-05 ; 0.407672 1.791722e-01 0.079573 2.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 50 54 + CD1_TTR_7 CA_TTR_8 1 1.129835e-02 1.362080e-04 ; 0.478848 2.342975e-01 0.341275 3.040000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 50 55 + CD1_TTR_7 N_TTR_9 1 3.152154e-03 2.075008e-05 ; 0.432914 1.197113e-01 0.016546 6.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 50 60 + CD1_TTR_7 CA_TTR_9 1 9.364899e-03 1.808744e-04 ; 0.517979 1.212186e-01 0.017218 5.100000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 50 61 + CD1_TTR_7 CB_TTR_9 1 2.224218e-03 1.685211e-05 ; 0.443179 7.339057e-02 0.004868 6.910000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 62 + CD1_TTR_7 CG_TTR_9 1 2.939342e-03 9.601952e-06 ; 0.385199 2.249473e-01 0.376697 9.900000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 63 + CD1_TTR_7 CD_TTR_9 1 1.843494e-03 3.506658e-06 ; 0.351999 2.422869e-01 0.421454 5.080000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 50 64 + CD1_TTR_7 CA_TTR_11 1 0.000000e+00 2.726088e-05 ; 0.416513 -2.726088e-05 0.000000 2.059000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 50 80 + CD1_TTR_7 CB_TTR_11 1 0.000000e+00 1.317701e-05 ; 0.392029 -1.317701e-05 0.000000 1.992000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 50 81 + CD1_TTR_7 OG_TTR_11 1 0.000000e+00 2.247898e-06 ; 0.338310 -2.247898e-06 0.000000 1.274000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 50 82 + CD1_TTR_7 C_TTR_11 1 0.000000e+00 5.157192e-06 ; 0.362550 -5.157192e-06 0.000000 1.359000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 50 83 + CD1_TTR_7 O1_TTR_11 1 0.000000e+00 1.267792e-06 ; 0.322543 -1.267792e-06 0.000000 9.460000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 50 84 + CD1_TTR_7 O2_TTR_11 1 0.000000e+00 1.267792e-06 ; 0.322543 -1.267792e-06 0.000000 9.460000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 50 85 + CD2_TTR_7 CD2_TTR_7 1 2.236509e-03 4.583669e-06 ; 0.356402 2.728148e-01 0.943918 5.660000e-04 0.004451 0.000701 8.595562e-06 0.548560 False fibril_MD 51 51 + CD2_TTR_7 C_TTR_7 1 3.043029e-03 9.525416e-06 ; 0.382469 2.430347e-01 0.429861 6.900000e-05 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 51 52 + CD2_TTR_7 O_TTR_7 1 8.641471e-04 7.677774e-07 ; 0.310057 2.431532e-01 0.431209 1.030000e-04 0.004451 0.000701 1.503992e-06 0.474393 False fibril_MD 51 53 + CD2_TTR_7 N_TTR_8 1 3.289986e-03 1.510280e-05 ; 0.407672 1.791722e-01 0.079573 2.200000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 51 54 + CD2_TTR_7 CA_TTR_8 1 1.129835e-02 1.362080e-04 ; 0.478848 2.342975e-01 0.341275 3.040000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 51 55 + CD2_TTR_7 N_TTR_9 1 3.152154e-03 2.075008e-05 ; 0.432914 1.197113e-01 0.016546 6.000000e-05 0.004451 0.000701 2.742926e-06 0.498753 False fibril_MD 51 60 + CD2_TTR_7 CA_TTR_9 1 9.364899e-03 1.808744e-04 ; 0.517979 1.212186e-01 0.017218 5.100000e-04 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 51 61 + CD2_TTR_7 CB_TTR_9 1 2.224218e-03 1.685211e-05 ; 0.443179 7.339057e-02 0.004868 6.910000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 62 + CD2_TTR_7 CG_TTR_9 1 2.939342e-03 9.601952e-06 ; 0.385199 2.249473e-01 0.376697 9.900000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 63 + CD2_TTR_7 CD_TTR_9 1 1.843494e-03 3.506658e-06 ; 0.351999 2.422869e-01 0.421454 5.080000e-04 0.004451 0.000701 1.013055e-05 0.556123 False fibril_MD 51 64 + CD2_TTR_7 CA_TTR_11 1 0.000000e+00 2.726088e-05 ; 0.416513 -2.726088e-05 0.000000 2.059000e-03 0.004451 0.000701 2.373791e-05 0.597019 False fibril_MD 51 80 + CD2_TTR_7 CB_TTR_11 1 0.000000e+00 1.317701e-05 ; 0.392029 -1.317701e-05 0.000000 1.992000e-03 0.004451 0.000701 1.151981e-05 0.562111 False fibril_MD 51 81 + CD2_TTR_7 OG_TTR_11 1 0.000000e+00 2.247898e-06 ; 0.338310 -2.247898e-06 0.000000 1.274000e-03 0.004451 0.000701 2.076926e-06 0.487326 False fibril_MD 51 82 + CD2_TTR_7 C_TTR_11 1 0.000000e+00 5.157192e-06 ; 0.362550 -5.157192e-06 0.000000 1.359000e-03 0.004451 0.000701 4.726116e-06 0.521887 False fibril_MD 51 83 + CD2_TTR_7 O1_TTR_11 1 0.000000e+00 1.267792e-06 ; 0.322543 -1.267792e-06 0.000000 9.460000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 51 84 + CD2_TTR_7 O2_TTR_11 1 0.000000e+00 1.267792e-06 ; 0.322543 -1.267792e-06 0.000000 9.460000e-04 0.004451 0.000701 1.217465e-06 0.466111 False fibril_MD 51 85 + C_TTR_7 C_TTR_7 1 6.282910e-03 3.646532e-05 ; 0.423923 2.706335e-01 0.891071 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 52 52 + C_TTR_7 O_TTR_7 1 1.165237e-03 1.234354e-06 ; 0.319279 2.749977e-01 0.999939 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 52 53 + C_TTR_7 N_TTR_8 1 2.524446e-03 5.795584e-06 ; 0.363208 2.749001e-01 0.997364 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 52 54 + C_TTR_7 CA_TTR_8 1 9.915256e-03 8.942178e-05 ; 0.456236 2.748556e-01 0.996193 1.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 52 55 + C_TTR_7 CB_TTR_8 1 8.580849e-03 7.542008e-05 ; 0.454283 2.440695e-01 0.441772 2.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 52 56 + C_TTR_7 OG_TTR_8 1 1.557684e-03 3.731201e-06 ; 0.365787 1.625735e-01 0.051329 1.500000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 52 57 + C_TTR_7 C_TTR_8 1 6.109975e-03 3.867877e-05 ; 0.430103 2.412938e-01 0.410543 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 52 58 + C_TTR_7 O_TTR_8 1 2.927569e-03 1.055508e-05 ; 0.391585 2.029984e-01 0.149305 3.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 52 59 + C_TTR_7 CA_TTR_9 1 7.549428e-03 1.078465e-04 ; 0.492586 1.321180e-01 0.022962 6.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 52 61 + C_TTR_7 CD_TTR_9 1 5.299596e-03 4.883463e-05 ; 0.457876 1.437797e-01 0.031245 5.000000e-06 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 52 64 + C_TTR_7 CE1_TTR_10 1 1.171581e-03 4.342143e-06 ; 0.393389 7.902786e-02 0.001768 1.367900e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 73 + C_TTR_7 CE2_TTR_10 1 1.171581e-03 4.342143e-06 ; 0.393389 7.902786e-02 0.001768 1.367900e-04 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 74 + C_TTR_7 CZ_TTR_10 1 1.543132e-03 7.133548e-06 ; 0.408147 8.345277e-02 0.001977 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 75 + C_TTR_7 OH_TTR_10 1 6.544086e-04 1.317137e-06 ; 0.355329 8.128439e-02 0.001872 1.630250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 52 76 + C_TTR_7 CA_TTR_11 1 7.943774e-03 9.803915e-05 ; 0.480724 1.609141e-01 0.013983 0.000000e+00 0.001408 0.000240 1.305186e-05 0.567990 True native_MD 52 80 + C_TTR_7 CB_TTR_11 1 4.032852e-03 1.858833e-05 ; 0.407948 2.187380e-01 0.060223 0.000000e+00 0.001408 0.000240 6.333961e-06 0.534779 True native_MD 52 81 + C_TTR_7 OG_TTR_11 1 1.061647e-03 1.382013e-06 ; 0.330437 2.038863e-01 0.041388 2.840250e-05 0.001408 0.000240 1.141961e-06 0.463631 True native_MD 52 82 + C_TTR_7 C_TTR_11 1 2.138421e-03 1.003434e-05 ; 0.409166 1.139299e-01 0.004269 0.000000e+00 0.001408 0.000240 2.598570e-06 0.496511 True native_MD 52 83 + C_TTR_7 O1_TTR_11 1 6.535415e-04 9.077622e-07 ; 0.334028 1.176289e-01 0.004687 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 52 84 + C_TTR_7 O2_TTR_11 1 6.535415e-04 9.077622e-07 ; 0.334028 1.176289e-01 0.004687 0.000000e+00 0.001408 0.000240 6.694014e-07 0.443447 True native_MD 52 85 + O_TTR_7 O_TTR_7 1 6.548130e-03 3.947799e-05 ; 0.426618 2.715311e-01 0.912449 9.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 53 53 + O_TTR_7 N_TTR_8 1 2.737957e-04 6.814929e-08 ; 0.250807 2.749994e-01 0.999985 1.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 53 54 + O_TTR_7 CA_TTR_8 1 1.909437e-03 3.314594e-06 ; 0.346674 2.749923e-01 0.999797 1.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 53 55 + O_TTR_7 CB_TTR_8 1 3.120086e-03 8.953096e-06 ; 0.376965 2.718315e-01 0.919717 3.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 53 56 + O_TTR_7 OG_TTR_8 1 3.711384e-04 1.888258e-07 ; 0.282545 1.823688e-01 0.086583 2.600000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 53 57 + O_TTR_7 C_TTR_8 1 2.134925e-03 4.176571e-06 ; 0.353649 2.728256e-01 0.944187 2.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 53 58 + O_TTR_7 O_TTR_8 1 1.902683e-03 3.292289e-06 ; 0.346488 2.749000e-01 0.997361 1.000000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 53 59 + O_TTR_7 N_TTR_9 1 1.720157e-03 4.209753e-06 ; 0.367097 1.757194e-01 0.072637 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 53 60 + O_TTR_7 CA_TTR_9 1 5.751850e-03 4.293200e-05 ; 0.442075 1.926522e-01 0.113604 1.000000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 53 61 + O_TTR_7 CG_TTR_9 1 9.832158e-04 2.664972e-06 ; 0.373400 9.068700e-02 0.007687 7.000000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 53 63 + O_TTR_7 CD_TTR_9 1 2.900838e-03 9.889153e-06 ; 0.387947 2.127295e-01 0.193063 6.000000e-06 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 53 64 + O_TTR_7 O_TTR_9 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 53 66 + O_TTR_7 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 53 78 + O_TTR_7 CB_TTR_11 1 1.169212e-03 4.677437e-06 ; 0.398430 7.306651e-02 0.001521 0.000000e+00 0.001408 0.000240 2.015656e-06 0.486112 True native_MD 53 81 + O_TTR_7 OG_TTR_11 1 3.351149e-04 3.328009e-07 ; 0.315863 8.436122e-02 0.002023 3.977250e-05 0.001408 0.000240 3.634061e-07 0.421438 True native_MD 53 82 + O_TTR_7 O1_TTR_11 1 1.184996e-03 3.752771e-06 ; 0.383212 9.354530e-02 0.002551 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 53 84 + O_TTR_7 O2_TTR_11 1 1.184996e-03 3.752771e-06 ; 0.383212 9.354530e-02 0.002551 0.000000e+00 0.001408 0.000240 2.428469e-06 0.493718 True native_MD 53 85 + N_TTR_8 N_TTR_8 1 2.593603e-03 9.968016e-06 ; 0.395777 1.687090e-01 0.060359 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 54 54 + N_TTR_8 CA_TTR_8 1 4.774885e-03 2.072746e-05 ; 0.403891 2.749918e-01 0.999783 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 54 55 + N_TTR_8 CB_TTR_8 1 4.863320e-03 2.279206e-05 ; 0.409080 2.594311e-01 0.662843 1.300000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 54 56 + N_TTR_8 OG_TTR_8 1 5.190201e-04 2.919227e-07 ; 0.287308 2.306962e-01 0.310309 9.000000e-06 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 54 57 + N_TTR_8 C_TTR_8 1 2.452354e-03 1.298026e-05 ; 0.417462 1.158305e-01 0.014934 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 54 58 + N_TTR_8 O_TTR_8 1 2.197506e-03 6.375819e-06 ; 0.377660 1.893496e-01 0.104114 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 54 59 + N_TTR_8 CA_TTR_9 1 4.297503e-03 4.755405e-05 ; 0.472058 9.709235e-02 0.009104 5.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 54 61 + N_TTR_8 CD_TTR_9 1 5.414554e-03 2.834426e-05 ; 0.416694 2.585832e-01 0.648163 3.000000e-06 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 54 64 + N_TTR_8 CD1_TTR_10 1 8.094730e-04 2.206989e-06 ; 0.373766 7.422404e-02 0.001566 1.008500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 71 + N_TTR_8 CD2_TTR_10 1 8.094730e-04 2.206989e-06 ; 0.373766 7.422404e-02 0.001566 1.008500e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 72 + N_TTR_8 N_TTR_11 1 1.560368e-03 5.203776e-06 ; 0.386529 1.169702e-01 0.004609 0.000000e+00 0.001408 0.000240 8.752940e-07 0.453469 True native_MD 54 79 + N_TTR_8 CA_TTR_11 1 5.831806e-03 3.885185e-05 ; 0.433779 2.188439e-01 0.060384 5.365750e-05 0.001408 0.000240 7.574995e-06 0.542813 True native_MD 54 80 + N_TTR_8 C_TTR_11 1 1.207149e-03 2.464130e-06 ; 0.356164 1.478420e-01 0.010051 0.000000e+00 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 54 83 + N_TTR_8 O1_TTR_11 1 2.010330e-04 7.527588e-08 ; 0.268471 1.342205e-01 0.007126 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 54 84 + N_TTR_8 O2_TTR_11 1 2.010330e-04 7.527588e-08 ; 0.268471 1.342205e-01 0.007126 0.000000e+00 0.001408 0.000240 3.885048e-07 0.423790 True native_MD 54 85 + CA_TTR_8 CA_TTR_8 1 6.289236e-03 3.595864e-05 ; 0.422864 2.749998e-01 0.999996 2.100000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 55 + CA_TTR_8 CB_TTR_8 1 6.904936e-03 4.334634e-05 ; 0.429502 2.749836e-01 0.999568 1.110000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 55 56 + CA_TTR_8 OG_TTR_8 1 2.790760e-03 7.182705e-06 ; 0.370192 2.710797e-01 0.901635 7.000000e-05 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 55 57 + CA_TTR_8 C_TTR_8 1 3.276188e-03 9.757673e-06 ; 0.379312 2.749991e-01 0.999976 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 58 + CA_TTR_8 O_TTR_8 1 7.776413e-04 5.497509e-07 ; 0.298468 2.750000e-01 1.000000 6.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 55 59 + CA_TTR_8 N_TTR_9 1 7.153085e-03 4.703462e-05 ; 0.432833 2.719626e-01 0.922907 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 55 60 + CA_TTR_8 CA_TTR_9 1 1.045822e-02 9.943539e-05 ; 0.460271 2.749888e-01 0.999703 8.900000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 61 + CA_TTR_8 CB_TTR_9 1 1.408710e-02 2.119246e-04 ; 0.496852 2.341001e-01 0.339500 1.540000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 62 + CA_TTR_8 CG_TTR_9 1 1.872470e-02 3.594613e-04 ; 0.517455 2.438471e-01 0.439184 2.360000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 63 + CA_TTR_8 CD_TTR_9 1 1.108040e-02 1.116377e-04 ; 0.464739 2.749415e-01 0.998457 8.200000e-05 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 55 64 + CA_TTR_8 C_TTR_9 1 8.734950e-03 1.257098e-04 ; 0.493194 1.517370e-01 0.038553 1.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 65 + CA_TTR_8 CD1_TTR_10 1 9.435512e-03 8.802564e-05 ; 0.458818 2.528493e-01 0.557071 1.890000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 71 + CA_TTR_8 CD2_TTR_10 1 9.435512e-03 8.802564e-05 ; 0.458818 2.528493e-01 0.557071 1.890000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 72 + CA_TTR_8 CE1_TTR_10 1 7.506325e-03 5.989695e-05 ; 0.447023 2.351744e-01 0.349271 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 73 + CA_TTR_8 CE2_TTR_10 1 7.506325e-03 5.989695e-05 ; 0.447023 2.351744e-01 0.349271 3.260000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 74 + CA_TTR_8 CZ_TTR_10 1 6.563953e-03 8.655474e-05 ; 0.486057 1.244457e-01 0.018750 3.880000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 55 75 + CA_TTR_8 CA_TTR_11 1 0.000000e+00 6.919841e-05 ; 0.450134 -6.919841e-05 0.000000 1.049000e-03 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 55 80 + CA_TTR_8 CB_TTR_11 1 0.000000e+00 3.419955e-05 ; 0.424458 -3.419955e-05 0.000000 1.208000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 55 81 + CB_TTR_8 CB_TTR_8 1 4.634164e-03 1.954054e-05 ; 0.401940 2.747555e-01 0.993562 1.280000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 56 56 + CB_TTR_8 OG_TTR_8 1 1.370612e-03 1.719493e-06 ; 0.328408 2.731296e-01 0.951799 1.290000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 56 57 + CB_TTR_8 C_TTR_8 1 4.514541e-03 1.862221e-05 ; 0.400470 2.736124e-01 0.964014 1.600000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 58 + CB_TTR_8 O_TTR_8 1 9.349342e-04 7.949666e-07 ; 0.307795 2.748864e-01 0.997004 9.000000e-06 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 56 59 + CB_TTR_8 N_TTR_9 1 4.180240e-03 2.539992e-05 ; 0.427174 1.719928e-01 0.065828 1.500000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 56 60 + CB_TTR_8 CA_TTR_9 1 1.579097e-02 2.462858e-04 ; 0.499849 2.531153e-01 0.560999 2.150000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 56 61 + CB_TTR_8 CD_TTR_9 1 1.205001e-02 1.634508e-04 ; 0.488352 2.220893e-01 0.247209 2.010000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 56 64 + CB_TTR_8 CD1_TTR_10 1 5.326924e-03 2.803934e-05 ; 0.417076 2.530027e-01 0.559333 3.780000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 71 + CB_TTR_8 CD2_TTR_10 1 5.326924e-03 2.803934e-05 ; 0.417076 2.530027e-01 0.559333 3.780000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 72 + CB_TTR_8 CE1_TTR_10 1 3.188304e-03 1.054745e-05 ; 0.386009 2.409417e-01 0.406742 5.950000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 73 + CB_TTR_8 CE2_TTR_10 1 3.188304e-03 1.054745e-05 ; 0.386009 2.409417e-01 0.406742 5.950000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 74 + CB_TTR_8 CZ_TTR_10 1 6.966268e-03 5.788618e-05 ; 0.450052 2.095876e-01 0.177688 6.520000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 75 + CB_TTR_8 OH_TTR_10 1 1.480724e-03 4.463287e-06 ; 0.380070 1.228099e-01 0.021324 8.320000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 56 76 + CB_TTR_8 CA_TTR_11 1 0.000000e+00 3.546591e-05 ; 0.425746 -3.546591e-05 0.000000 1.613000e-03 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 56 80 + CB_TTR_8 CB_TTR_11 1 0.000000e+00 1.701543e-05 ; 0.400470 -1.701543e-05 0.000000 1.471000e-03 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 56 81 + CB_TTR_8 OG_TTR_11 1 0.000000e+00 2.895314e-06 ; 0.345521 -2.895314e-06 0.000000 9.380000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 56 82 + CB_TTR_8 C_TTR_11 1 0.000000e+00 6.685914e-06 ; 0.370479 -6.685914e-06 0.000000 1.049000e-03 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 56 83 + CB_TTR_8 O1_TTR_11 1 0.000000e+00 1.652567e-06 ; 0.329746 -1.652567e-06 0.000000 7.690000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 56 84 + CB_TTR_8 O2_TTR_11 1 0.000000e+00 1.652567e-06 ; 0.329746 -1.652567e-06 0.000000 7.690000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 56 85 + OG_TTR_8 OG_TTR_8 1 2.654115e-04 7.571964e-08 ; 0.256575 2.325793e-01 0.326133 5.300000e-05 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 57 57 + OG_TTR_8 C_TTR_8 1 1.738064e-03 3.096205e-06 ; 0.348172 2.439168e-01 0.439994 2.200000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 58 + OG_TTR_8 O_TTR_8 1 2.616700e-04 6.561013e-08 ; 0.251113 2.609018e-01 0.689097 1.300000e-05 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 57 59 + OG_TTR_8 CA_TTR_9 1 5.113636e-03 3.542086e-05 ; 0.436605 1.845612e-01 0.091745 1.300000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 57 61 + OG_TTR_8 CD1_TTR_10 1 1.011732e-03 1.344044e-06 ; 0.331557 1.903957e-01 0.107031 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 71 + OG_TTR_8 CD2_TTR_10 1 1.011732e-03 1.344044e-06 ; 0.331557 1.903957e-01 0.107031 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 72 + OG_TTR_8 CE1_TTR_10 1 9.653382e-04 9.903804e-07 ; 0.317580 2.352323e-01 0.349806 3.950000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 73 + OG_TTR_8 CE2_TTR_10 1 9.653382e-04 9.903804e-07 ; 0.317580 2.352323e-01 0.349806 3.950000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 74 + OG_TTR_8 CZ_TTR_10 1 1.171209e-03 2.038060e-06 ; 0.346814 1.682641e-01 0.059654 4.990000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 75 + OG_TTR_8 OH_TTR_10 1 1.440287e-04 4.827434e-08 ; 0.263559 1.074290e-01 0.011962 6.370000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 57 76 + OG_TTR_8 CA_TTR_11 1 0.000000e+00 6.045365e-06 ; 0.367383 -6.045365e-06 0.000000 1.037000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 57 80 + OG_TTR_8 CB_TTR_11 1 0.000000e+00 2.935240e-06 ; 0.345916 -2.935240e-06 0.000000 1.041000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 57 81 + OG_TTR_8 C_TTR_11 1 0.000000e+00 1.152245e-06 ; 0.319984 -1.152245e-06 0.000000 7.480000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 57 83 + C_TTR_8 C_TTR_8 1 5.740813e-03 3.055018e-05 ; 0.417837 2.696951e-01 0.869256 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 58 + C_TTR_8 O_TTR_8 1 1.481292e-03 1.996529e-06 ; 0.332358 2.747549e-01 0.993547 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 58 59 + C_TTR_8 N_TTR_9 1 4.157924e-03 1.630207e-05 ; 0.397095 2.651249e-01 0.770412 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 58 60 + C_TTR_8 CA_TTR_9 1 9.839396e-03 8.823664e-05 ; 0.455806 2.743013e-01 0.981715 3.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 58 61 + C_TTR_8 CB_TTR_9 1 6.582117e-03 5.576021e-05 ; 0.451502 1.942436e-01 0.118481 1.500000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 62 + C_TTR_8 CG_TTR_9 1 6.749481e-03 4.269368e-05 ; 0.430047 2.667578e-01 0.804368 2.400000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 63 + C_TTR_8 CD_TTR_9 1 2.456396e-03 5.487790e-06 ; 0.361562 2.748776e-01 0.996771 7.000000e-06 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 58 64 + C_TTR_8 C_TTR_9 1 2.639578e-03 1.814912e-05 ; 0.436067 9.597395e-02 0.008839 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 65 + C_TTR_8 O_TTR_9 1 2.929569e-03 9.695005e-06 ; 0.386033 2.213093e-01 0.242168 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 58 66 + C_TTR_8 CD1_TTR_10 1 4.041617e-03 2.214984e-05 ; 0.419890 1.843655e-01 0.091272 5.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 71 + C_TTR_8 CD2_TTR_10 1 4.041617e-03 2.214984e-05 ; 0.419890 1.843655e-01 0.091272 5.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 72 + C_TTR_8 CE1_TTR_10 1 3.207770e-03 1.718230e-05 ; 0.418292 1.497150e-01 0.036548 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 73 + C_TTR_8 CE2_TTR_10 1 3.207770e-03 1.718230e-05 ; 0.418292 1.497150e-01 0.036548 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 58 74 + O_TTR_8 O_TTR_8 1 4.981997e-03 2.286104e-05 ; 0.407645 2.714257e-01 0.909913 0.000000e+00 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 59 59 + O_TTR_8 N_TTR_9 1 1.160080e-03 1.234456e-06 ; 0.319520 2.725462e-01 0.937245 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 59 60 + O_TTR_8 CA_TTR_9 1 5.333149e-03 2.628852e-05 ; 0.412538 2.704839e-01 0.887556 1.000000e-06 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 59 61 + O_TTR_8 CB_TTR_9 1 3.410828e-03 1.582000e-05 ; 0.408374 1.838455e-01 0.090027 1.800000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 62 + O_TTR_8 CG_TTR_9 1 3.482741e-03 1.181136e-05 ; 0.387611 2.567334e-01 0.617256 2.100000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 63 + O_TTR_8 CD_TTR_9 1 9.881173e-04 8.896720e-07 ; 0.310745 2.743640e-01 0.983342 6.000000e-06 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 59 64 + O_TTR_8 C_TTR_9 1 2.784063e-03 8.351840e-06 ; 0.379767 2.320150e-01 0.321308 0.000000e+00 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 65 + O_TTR_8 O_TTR_9 1 1.174831e-03 1.255034e-06 ; 0.319728 2.749383e-01 0.998372 8.000000e-06 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 59 66 + O_TTR_8 CD1_TTR_10 1 1.464875e-03 3.169854e-06 ; 0.359644 1.692396e-01 0.061211 1.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 71 + O_TTR_8 CD2_TTR_10 1 1.464875e-03 3.169854e-06 ; 0.359644 1.692396e-01 0.061211 1.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 72 + O_TTR_8 CE1_TTR_10 1 8.452569e-04 1.074801e-06 ; 0.329147 1.661841e-01 0.056465 2.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 73 + O_TTR_8 CE2_TTR_10 1 8.452569e-04 1.074801e-06 ; 0.329147 1.661841e-01 0.056465 2.500000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 59 74 + O_TTR_8 O_TTR_10 1 0.000000e+00 3.000001e-06 ; 0.447668 -3.000001e-06 1.000000 1.000000e+00 1.000000 1.000000 3.000001e-06 0.502491 False basic 59 78 + O_TTR_8 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 59 84 + O_TTR_8 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 59 85 + N_TTR_9 N_TTR_9 1 2.708103e-03 9.883716e-06 ; 0.392382 1.855027e-01 0.094055 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 60 60 + N_TTR_9 CA_TTR_9 1 3.991459e-03 1.448500e-05 ; 0.392011 2.749698e-01 0.999202 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 60 61 + N_TTR_9 CB_TTR_9 1 5.370895e-03 2.867060e-05 ; 0.418053 2.515339e-01 0.538049 1.000000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 62 + N_TTR_9 CG_TTR_9 1 4.461602e-03 1.840507e-05 ; 0.400474 2.703859e-01 0.885263 1.700000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 63 + N_TTR_9 CD_TTR_9 1 2.546865e-03 5.899656e-06 ; 0.363750 2.748686e-01 0.996536 0.000000e+00 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 60 64 + N_TTR_9 O_TTR_9 1 2.105417e-03 5.992153e-06 ; 0.376450 1.849410e-01 0.092670 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 60 66 + N_TTR_9 CD1_TTR_10 1 1.906421e-03 8.004515e-06 ; 0.401655 1.135122e-01 0.014047 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 60 71 + N_TTR_9 CD2_TTR_10 1 1.906421e-03 8.004515e-06 ; 0.401655 1.135122e-01 0.014047 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 60 72 + N_TTR_9 CZ_TTR_10 1 2.032231e-03 8.757992e-06 ; 0.403403 1.178912e-01 0.004718 3.763250e-05 0.001408 0.000240 1.508149e-06 0.474502 True native_MD 60 75 + CA_TTR_9 CA_TTR_9 1 6.761677e-03 4.156410e-05 ; 0.428000 2.749986e-01 0.999963 7.600000e-05 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 61 61 + CA_TTR_9 CB_TTR_9 1 5.250315e-03 2.506125e-05 ; 0.410333 2.749843e-01 0.999586 2.030000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 62 + CA_TTR_9 CG_TTR_9 1 2.212512e-03 4.450204e-06 ; 0.355290 2.749991e-01 0.999975 3.290000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 63 + CA_TTR_9 CD_TTR_9 1 1.952966e-03 3.467353e-06 ; 0.347977 2.749991e-01 0.999976 1.600000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 61 64 + CA_TTR_9 C_TTR_9 1 5.409951e-03 2.660909e-05 ; 0.412388 2.749771e-01 0.999395 2.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 65 + CA_TTR_9 O_TTR_9 1 9.102115e-04 7.531731e-07 ; 0.306402 2.749982e-01 0.999952 4.700000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 61 66 + CA_TTR_9 N_TTR_10 1 9.127380e-03 7.618417e-05 ; 0.450388 2.733805e-01 0.958126 9.000000e-06 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 61 67 + CA_TTR_9 CA_TTR_10 1 2.886312e-02 7.576347e-04 ; 0.545154 2.748949e-01 0.997228 1.250000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 61 68 + CA_TTR_9 CB_TTR_10 1 2.105934e-02 4.547342e-04 ; 0.527698 2.438215e-01 0.438888 2.220000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 61 69 + CA_TTR_9 CD1_TTR_10 1 1.052146e-02 1.291131e-04 ; 0.480267 2.143493e-01 0.201502 1.780000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 71 + CA_TTR_9 CD2_TTR_10 1 1.052146e-02 1.291131e-04 ; 0.480267 2.143493e-01 0.201502 1.780000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 72 + CA_TTR_9 CE1_TTR_10 1 4.941824e-03 5.779610e-05 ; 0.476433 1.056370e-01 0.011409 2.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 73 + CA_TTR_9 CE2_TTR_10 1 4.941824e-03 5.779610e-05 ; 0.476433 1.056370e-01 0.011409 2.720000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 61 74 + CA_TTR_9 O_TTR_10 1 4.026741e-03 3.387362e-05 ; 0.450974 1.196701e-01 0.016528 8.300000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 61 78 + CB_TTR_9 CB_TTR_9 1 3.861066e-03 1.361551e-05 ; 0.390141 2.737287e-01 0.966980 1.730000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 62 + CB_TTR_9 CG_TTR_9 1 2.051072e-03 3.825118e-06 ; 0.350841 2.749520e-01 0.998733 4.140000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 63 + CB_TTR_9 CD_TTR_9 1 2.883350e-03 7.558683e-06 ; 0.371328 2.749721e-01 0.999263 2.680000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 62 64 + CB_TTR_9 C_TTR_9 1 7.749429e-03 5.759624e-05 ; 0.441761 2.606665e-01 0.684828 5.300000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 62 65 + CB_TTR_9 O_TTR_9 1 2.207113e-03 4.480513e-06 ; 0.355837 2.718075e-01 0.919134 8.900000e-05 0.004451 0.000701 1.772574e-06 0.480933 False fibril_MD 62 66 + CB_TTR_9 N_TTR_10 1 4.839913e-03 2.632122e-05 ; 0.419351 2.224893e-01 0.249835 1.800000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 62 67 + CB_TTR_9 CA_TTR_10 1 1.582464e-02 3.051686e-04 ; 0.517846 2.051482e-01 0.158028 2.660000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 62 68 + CG_TTR_9 CG_TTR_9 1 4.146351e-03 1.571935e-05 ; 0.394877 2.734247e-01 0.959245 3.160000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 63 63 + CG_TTR_9 CD_TTR_9 1 5.929634e-03 3.208959e-05 ; 0.419008 2.739250e-01 0.972006 2.720000e-04 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 63 64 + CG_TTR_9 C_TTR_9 1 8.188466e-03 6.410454e-05 ; 0.445603 2.614907e-01 0.699900 8.400000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 65 + CG_TTR_9 N_TTR_10 1 6.164169e-03 4.063379e-05 ; 0.433014 2.337770e-01 0.336615 3.800000e-05 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 63 67 + CG_TTR_9 CA_TTR_10 1 1.386207e-02 3.016292e-04 ; 0.528373 1.592659e-01 0.047035 4.350000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 63 68 + CG_TTR_9 CE1_TTR_10 1 0.000000e+00 5.654356e-06 ; 0.365341 -5.654356e-06 0.000000 7.820000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 73 + CG_TTR_9 CE2_TTR_10 1 0.000000e+00 5.654356e-06 ; 0.365341 -5.654356e-06 0.000000 7.820000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 74 + CG_TTR_9 CZ_TTR_10 1 0.000000e+00 5.763832e-06 ; 0.365925 -5.763832e-06 0.000000 9.020000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 63 75 + CG_TTR_9 OH_TTR_10 1 0.000000e+00 2.561939e-06 ; 0.342017 -2.561939e-06 0.000000 9.830000e-04 0.004451 0.000701 2.447822e-06 0.494045 False fibril_MD 63 76 + CG_TTR_9 CA_TTR_11 1 0.000000e+00 2.868035e-05 ; 0.418278 -2.868035e-05 0.000000 8.410000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 63 80 + CG_TTR_9 CB_TTR_11 1 0.000000e+00 1.404715e-05 ; 0.394124 -1.404715e-05 0.000000 9.010000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 63 81 + CD_TTR_9 CD_TTR_9 1 6.285525e-03 3.599880e-05 ; 0.422984 2.743691e-01 0.983473 7.300000e-05 0.004451 0.000701 1.193966e-05 0.563790 False fibril_MD 64 64 + CD_TTR_9 C_TTR_9 1 8.945080e-03 7.499814e-05 ; 0.450724 2.667215e-01 0.803596 2.700000e-05 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 65 + CD_TTR_9 N_TTR_10 1 5.819214e-03 4.054271e-05 ; 0.437027 2.088122e-01 0.174086 9.000000e-06 0.004451 0.000701 3.232756e-06 0.505630 False fibril_MD 64 67 + CD_TTR_9 CA_TTR_10 1 9.186292e-03 1.953130e-04 ; 0.526339 1.080163e-01 0.012149 1.980000e-04 0.004451 0.000701 2.797701e-05 0.605250 False fibril_MD 64 68 + CD_TTR_9 CD1_TTR_10 1 2.944431e-03 2.198983e-05 ; 0.442117 9.856462e-02 0.009465 3.870000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 71 + CD_TTR_9 CD2_TTR_10 1 2.944431e-03 2.198983e-05 ; 0.442117 9.856462e-02 0.009465 3.870000e-04 0.004451 0.000701 5.570103e-06 0.529082 False fibril_MD 64 72 + CD_TTR_9 CB_TTR_11 1 0.000000e+00 1.368675e-05 ; 0.393271 -1.368675e-05 0.000000 7.430000e-04 0.004451 0.000701 1.357701e-05 0.569860 False fibril_MD 64 81 + C_TTR_9 C_TTR_9 1 6.359310e-03 3.783939e-05 ; 0.425686 2.671874e-01 0.813545 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 65 + C_TTR_9 O_TTR_9 1 1.267338e-03 1.460284e-06 ; 0.323786 2.749716e-01 0.999249 5.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 65 66 + C_TTR_9 N_TTR_10 1 2.468296e-03 5.539696e-06 ; 0.361839 2.749467e-01 0.998592 3.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 65 67 + C_TTR_9 CA_TTR_10 1 7.967361e-03 5.771240e-05 ; 0.439871 2.749792e-01 0.999452 1.600000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 65 68 + C_TTR_9 CB_TTR_10 1 6.459992e-03 3.811334e-05 ; 0.425083 2.737329e-01 0.967087 2.400000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 65 69 + C_TTR_9 CG_TTR_10 1 4.519675e-03 2.970157e-05 ; 0.432791 1.719393e-01 0.065735 3.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 70 + C_TTR_9 CD1_TTR_10 1 3.676372e-03 1.453827e-05 ; 0.397663 2.324161e-01 0.324730 2.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 71 + C_TTR_9 CD2_TTR_10 1 3.676372e-03 1.453827e-05 ; 0.397663 2.324161e-01 0.324730 2.800000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 72 + C_TTR_9 CE1_TTR_10 1 2.024122e-03 1.078351e-05 ; 0.417914 9.498453e-02 0.008611 3.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 73 + C_TTR_9 CE2_TTR_10 1 2.024122e-03 1.078351e-05 ; 0.417914 9.498453e-02 0.008611 3.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 74 + C_TTR_9 C_TTR_10 1 5.819575e-03 3.799340e-05 ; 0.432318 2.228508e-01 0.252232 6.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 65 77 + C_TTR_9 O_TTR_10 1 3.019848e-03 8.682927e-06 ; 0.377092 2.625693e-01 0.720126 1.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 65 78 + O_TTR_9 O_TTR_9 1 6.726216e-03 4.209635e-05 ; 0.429285 2.686811e-01 0.846285 3.600000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 66 66 + O_TTR_9 N_TTR_10 1 2.700244e-04 6.628486e-08 ; 0.250228 2.749993e-01 0.999981 3.000000e-06 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 66 67 + O_TTR_9 CA_TTR_10 1 1.529845e-03 2.127661e-06 ; 0.334099 2.749999e-01 0.999998 2.500000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 66 68 + O_TTR_9 CB_TTR_10 1 1.413924e-03 1.818376e-06 ; 0.329769 2.748580e-01 0.996257 4.300000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 66 69 + O_TTR_9 CG_TTR_10 1 2.563964e-03 6.313832e-06 ; 0.367477 2.602980e-01 0.678195 2.000000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 70 + O_TTR_9 CD1_TTR_10 1 9.368888e-04 9.103226e-07 ; 0.314715 2.410576e-01 0.407989 4.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 71 + O_TTR_9 CD2_TTR_10 1 9.368888e-04 9.103226e-07 ; 0.314715 2.410576e-01 0.407989 4.700000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 72 + O_TTR_9 CE1_TTR_10 1 1.292923e-03 2.626295e-06 ; 0.355873 1.591264e-01 0.046862 8.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 73 + O_TTR_9 CE2_TTR_10 1 1.292923e-03 2.626295e-06 ; 0.355873 1.591264e-01 0.046862 8.100000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 74 + O_TTR_9 C_TTR_10 1 2.413942e-03 5.329079e-06 ; 0.360845 2.733641e-01 0.957712 1.900000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 66 77 + O_TTR_9 O_TTR_10 1 9.065392e-04 7.471034e-07 ; 0.306196 2.749998e-01 0.999996 9.500000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 66 78 + O_TTR_9 O1_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 66 84 + O_TTR_9 O2_TTR_11 1 0.000000e+00 2.428469e-06 ; 0.439853 -2.428469e-06 1.000000 1.000000e+00 1.000000 1.000000 2.428469e-06 0.493718 False basic 66 85 + N_TTR_10 N_TTR_10 1 1.934647e-03 7.610877e-06 ; 0.397319 1.229443e-01 0.018021 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 67 67 + N_TTR_10 CA_TTR_10 1 6.508518e-03 3.851857e-05 ; 0.425303 2.749376e-01 0.998352 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 67 68 + N_TTR_10 CB_TTR_10 1 6.755057e-03 4.414439e-05 ; 0.432389 2.584179e-01 0.645338 9.000000e-06 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 67 69 + N_TTR_10 CD1_TTR_10 1 2.348369e-03 7.390501e-06 ; 0.382811 1.865515e-01 0.096697 5.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 71 + N_TTR_10 CD2_TTR_10 1 2.348369e-03 7.390501e-06 ; 0.382811 1.865515e-01 0.096697 5.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 72 + N_TTR_10 CE1_TTR_10 1 9.599626e-04 2.880132e-06 ; 0.379775 7.999010e-02 0.005795 7.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 73 + N_TTR_10 CE2_TTR_10 1 9.599626e-04 2.880132e-06 ; 0.379775 7.999010e-02 0.005795 7.000000e-06 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 67 74 + N_TTR_10 O_TTR_10 1 2.366729e-03 6.132283e-06 ; 0.370606 2.283573e-01 0.291719 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 67 78 + CA_TTR_10 CA_TTR_10 1 6.962950e-03 4.407519e-05 ; 0.430097 2.749998e-01 0.999996 9.000000e-06 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 68 68 + CA_TTR_10 CB_TTR_10 1 4.206614e-03 1.608691e-05 ; 0.395449 2.750000e-01 1.000000 9.500000e-05 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 68 69 + CA_TTR_10 CG_TTR_10 1 1.032748e-02 9.728922e-05 ; 0.459563 2.740718e-01 0.975781 2.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 70 + CA_TTR_10 CD1_TTR_10 1 7.317332e-03 4.953408e-05 ; 0.434936 2.702349e-01 0.881739 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 71 + CA_TTR_10 CD2_TTR_10 1 7.317332e-03 4.953408e-05 ; 0.434936 2.702349e-01 0.881739 8.400000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 72 + CA_TTR_10 CE1_TTR_10 1 1.101085e-02 1.265562e-04 ; 0.475055 2.394962e-01 0.391506 1.820000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 73 + CA_TTR_10 CE2_TTR_10 1 1.101085e-02 1.265562e-04 ; 0.475055 2.394962e-01 0.391506 1.820000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 74 + CA_TTR_10 CZ_TTR_10 1 7.094156e-03 9.912744e-05 ; 0.490775 1.269251e-01 0.020019 1.380000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 75 + CA_TTR_10 C_TTR_10 1 6.195914e-03 3.490082e-05 ; 0.421815 2.749888e-01 0.999705 6.000000e-06 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 77 + CA_TTR_10 O_TTR_10 1 1.151028e-03 1.204496e-06 ; 0.318630 2.749834e-01 0.999562 3.100000e-05 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 68 78 + CA_TTR_10 N_TTR_11 1 8.416769e-03 6.468158e-05 ; 0.444228 2.738106e-01 0.969072 0.000000e+00 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 68 79 + CA_TTR_10 CA_TTR_11 1 2.713550e-02 6.697080e-04 ; 0.539583 2.748718e-01 0.996619 2.830000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 68 80 + CA_TTR_10 CB_TTR_11 1 1.859451e-02 3.344566e-04 ; 0.511869 2.584458e-01 0.645815 3.870000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 68 81 + CA_TTR_10 OG_TTR_11 1 6.387878e-03 5.395028e-05 ; 0.451273 1.890861e-01 0.103392 1.990000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 68 82 + CA_TTR_10 C_TTR_11 1 5.587559e-03 8.001813e-05 ; 0.492789 9.754295e-02 0.009213 1.230000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 68 83 + CA_TTR_10 O1_TTR_11 1 2.891827e-03 1.710381e-05 ; 0.425259 1.222339e-01 0.017686 1.020000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 68 84 + CA_TTR_10 O2_TTR_11 1 2.891827e-03 1.710381e-05 ; 0.425259 1.222339e-01 0.017686 1.020000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 68 85 + CB_TTR_10 CB_TTR_10 1 5.709513e-03 2.964834e-05 ; 0.416134 2.748766e-01 0.996746 8.000000e-05 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 69 69 + CB_TTR_10 CG_TTR_10 1 4.096605e-03 1.529096e-05 ; 0.393854 2.743807e-01 0.983775 4.200000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 70 + CB_TTR_10 CD1_TTR_10 1 1.510373e-03 2.108186e-06 ; 0.334301 2.705200e-01 0.888403 1.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 71 + CB_TTR_10 CD2_TTR_10 1 1.510373e-03 2.108186e-06 ; 0.334301 2.705200e-01 0.888403 1.150000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 72 + CB_TTR_10 CE1_TTR_10 1 2.211174e-03 4.661106e-06 ; 0.358078 2.622388e-01 0.713866 2.120000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 73 + CB_TTR_10 CE2_TTR_10 1 2.211174e-03 4.661106e-06 ; 0.358078 2.622388e-01 0.713866 2.120000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 74 + CB_TTR_10 CZ_TTR_10 1 5.366157e-03 2.866326e-05 ; 0.418097 2.511546e-01 0.532686 1.990000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 75 + CB_TTR_10 OH_TTR_10 1 2.686487e-03 1.482539e-05 ; 0.420375 1.217036e-01 0.017440 3.630000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 69 76 + CB_TTR_10 C_TTR_10 1 8.706290e-03 7.029777e-05 ; 0.447904 2.695658e-01 0.866292 5.100000e-05 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 77 + CB_TTR_10 O_TTR_10 1 3.308097e-03 1.084621e-05 ; 0.385434 2.522426e-01 0.548215 8.800000e-05 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 69 78 + CB_TTR_10 N_TTR_11 1 4.759017e-03 2.110743e-05 ; 0.405340 2.682497e-01 0.836695 1.000000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 69 79 + CB_TTR_10 CA_TTR_11 1 1.822298e-02 3.182858e-04 ; 0.509370 2.608323e-01 0.687834 4.010000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 69 80 + CB_TTR_10 CB_TTR_11 1 7.770483e-03 7.765229e-05 ; 0.464107 1.943935e-01 0.118951 5.210000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 69 81 + CB_TTR_10 C_TTR_11 1 4.472287e-03 4.072666e-05 ; 0.456974 1.227780e-01 0.017942 1.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 69 83 + CB_TTR_10 O1_TTR_11 1 2.194051e-03 8.641016e-06 ; 0.397393 1.392736e-01 0.027739 1.580000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 69 84 + CB_TTR_10 O2_TTR_11 1 2.194051e-03 8.641016e-06 ; 0.397393 1.392736e-01 0.027739 1.580000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 69 85 + CG_TTR_10 CG_TTR_10 1 4.853371e-03 2.226059e-05 ; 0.407614 2.645394e-01 0.758590 1.000000e-06 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 70 + CG_TTR_10 CD1_TTR_10 1 1.785479e-03 2.935134e-06 ; 0.343541 2.715323e-01 0.912477 3.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 71 + CG_TTR_10 CD2_TTR_10 1 1.785479e-03 2.935134e-06 ; 0.343541 2.715323e-01 0.912477 3.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 72 + CG_TTR_10 CE1_TTR_10 1 1.415652e-03 1.882061e-06 ; 0.331599 2.662069e-01 0.792747 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 73 + CG_TTR_10 CE2_TTR_10 1 1.415652e-03 1.882061e-06 ; 0.331599 2.662069e-01 0.792747 9.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 74 + CG_TTR_10 CZ_TTR_10 1 2.906561e-03 8.094395e-06 ; 0.375089 2.609243e-01 0.689507 7.000000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 70 75 + CG_TTR_10 OH_TTR_10 1 2.102440e-03 5.801989e-06 ; 0.374520 1.904629e-01 0.107221 1.860000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 70 76 + CG_TTR_10 O_TTR_10 1 1.097803e-03 3.694222e-06 ; 0.387109 8.155785e-02 0.006040 3.000000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 70 78 +CD1_TTR_10 CD1_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 0.953114 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 71 +CD1_TTR_10 CD2_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 0.953114 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 72 +CD1_TTR_10 CE1_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 0.924819 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 73 +CD1_TTR_10 CE2_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 0.924819 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 74 +CD1_TTR_10 CZ_TTR_10 1 1.254282e-03 1.480500e-06 ; 0.325089 2.656576e-01 0.781328 1.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 75 +CD1_TTR_10 OH_TTR_10 1 1.271354e-03 1.711834e-06 ; 0.332302 2.360541e-01 0.357482 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 71 76 +CD1_TTR_10 C_TTR_10 1 2.739821e-03 1.614132e-05 ; 0.424981 1.162640e-01 0.015106 2.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 71 77 +CD1_TTR_10 O_TTR_10 1 9.508729e-04 2.004838e-06 ; 0.358091 1.127472e-01 0.013766 6.800000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 71 78 +CD2_TTR_10 CD2_TTR_10 1 1.057584e-03 1.023570e-06 ; 0.314510 2.731819e-01 0.953114 1.120000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 72 +CD2_TTR_10 CE1_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 0.924819 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 73 +CD2_TTR_10 CE2_TTR_10 1 8.057681e-04 5.966586e-07 ; 0.300783 2.720409e-01 0.924819 1.790000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 74 +CD2_TTR_10 CZ_TTR_10 1 1.254282e-03 1.480500e-06 ; 0.325089 2.656576e-01 0.781328 1.900000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 75 +CD2_TTR_10 OH_TTR_10 1 1.271354e-03 1.711834e-06 ; 0.332302 2.360541e-01 0.357482 3.260000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 72 76 +CD2_TTR_10 C_TTR_10 1 2.739821e-03 1.614132e-05 ; 0.424981 1.162640e-01 0.015106 2.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 72 77 +CD2_TTR_10 O_TTR_10 1 9.508729e-04 2.004838e-06 ; 0.358091 1.127472e-01 0.013766 6.800000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 72 78 +CE1_TTR_10 CE1_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 0.935415 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 73 +CE1_TTR_10 CE2_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 0.935415 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 74 +CE1_TTR_10 CZ_TTR_10 1 1.359192e-03 1.708193e-06 ; 0.328506 2.703737e-01 0.884978 2.640000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 73 75 +CE1_TTR_10 OH_TTR_10 1 8.975579e-04 7.774510e-07 ; 0.308746 2.590550e-01 0.656290 4.110000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 73 76 +CE1_TTR_10 CB_TTR_11 1 0.000000e+00 6.426416e-06 ; 0.369259 -6.426416e-06 0.000000 7.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 73 81 +CE2_TTR_10 CE2_TTR_10 1 1.008296e-03 9.328117e-07 ; 0.312153 2.724722e-01 0.935415 3.060000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 74 +CE2_TTR_10 CZ_TTR_10 1 1.359192e-03 1.708193e-06 ; 0.328506 2.703737e-01 0.884978 2.640000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 74 75 +CE2_TTR_10 OH_TTR_10 1 8.975579e-04 7.774510e-07 ; 0.308746 2.590550e-01 0.656290 4.110000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 74 76 +CE2_TTR_10 CB_TTR_11 1 0.000000e+00 6.426416e-06 ; 0.369259 -6.426416e-06 0.000000 7.790000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 74 81 + CZ_TTR_10 CZ_TTR_10 1 3.057395e-03 8.913213e-06 ; 0.377961 2.621856e-01 0.712865 1.450000e-04 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 75 75 + CZ_TTR_10 OH_TTR_10 1 1.370522e-03 1.835526e-06 ; 0.332006 2.558299e-01 0.602699 3.560000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 75 76 + CZ_TTR_10 CA_TTR_11 1 0.000000e+00 1.318377e-05 ; 0.392046 -1.318377e-05 0.000002 7.540000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 75 80 + CZ_TTR_10 CB_TTR_11 1 0.000000e+00 6.609509e-06 ; 0.370124 -6.609509e-06 0.000000 9.610000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 75 81 + OH_TTR_10 OH_TTR_10 1 7.736321e-04 6.663004e-07 ; 0.308453 2.245634e-01 0.263903 3.020000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 76 76 + OH_TTR_10 CA_TTR_11 1 0.000000e+00 6.066404e-06 ; 0.367489 -6.066404e-06 0.000000 1.065000e-03 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 76 80 + OH_TTR_10 CB_TTR_11 1 0.000000e+00 2.996673e-06 ; 0.346513 -2.996673e-06 0.000000 1.222000e-03 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 76 81 + OH_TTR_10 OG_TTR_11 1 0.000000e+00 5.070976e-07 ; 0.298830 -5.070976e-07 0.000000 7.560000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 76 82 + C_TTR_10 C_TTR_10 1 6.223087e-03 3.627644e-05 ; 0.424232 2.668868e-01 0.807112 0.000000e+00 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 77 77 + C_TTR_10 O_TTR_10 1 1.339464e-03 1.632528e-06 ; 0.326830 2.747524e-01 0.993482 1.000000e-06 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 77 78 + C_TTR_10 N_TTR_11 1 2.473089e-03 5.566217e-06 ; 0.362010 2.747006e-01 0.992122 0.000000e+00 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 77 79 + C_TTR_10 CA_TTR_11 1 7.855964e-03 5.614902e-05 ; 0.438891 2.747873e-01 0.994399 4.000000e-05 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 77 80 + C_TTR_10 CB_TTR_11 1 4.664049e-03 1.982742e-05 ; 0.402486 2.742836e-01 0.981257 1.100000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 77 81 + C_TTR_10 OG_TTR_11 1 1.540276e-03 2.665203e-06 ; 0.346488 2.225395e-01 0.250166 6.900000e-05 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 77 82 + C_TTR_10 C_TTR_11 1 4.309882e-03 2.388772e-05 ; 0.420680 1.943999e-01 0.118971 2.400000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 77 83 + C_TTR_10 O1_TTR_11 1 1.327668e-03 2.465886e-06 ; 0.350602 1.787089e-01 0.078605 3.700000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 77 84 + C_TTR_10 O2_TTR_11 1 1.327668e-03 2.465886e-06 ; 0.350602 1.787089e-01 0.078605 3.700000e-05 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 77 85 + O_TTR_10 O_TTR_10 1 5.564475e-03 2.884771e-05 ; 0.416020 2.683349e-01 0.838580 6.300000e-05 0.004451 0.000701 3.000001e-06 0.502491 False fibril_MD 78 78 + O_TTR_10 N_TTR_11 1 2.919888e-04 7.752040e-08 ; 0.253518 2.749518e-01 0.998727 0.000000e+00 0.004451 0.000701 4.799381e-07 0.431321 False fibril_MD 78 79 + O_TTR_10 CA_TTR_11 1 1.549497e-03 2.182932e-06 ; 0.334818 2.749676e-01 0.999144 1.180000e-04 0.004451 0.000701 4.153495e-06 0.516300 False fibril_MD 78 80 + O_TTR_10 CB_TTR_11 1 8.773233e-04 6.999376e-07 ; 0.304544 2.749160e-01 0.997784 1.780000e-04 0.004451 0.000701 2.015656e-06 0.486112 False fibril_MD 78 81 + O_TTR_10 OG_TTR_11 1 2.559323e-04 6.260579e-08 ; 0.250082 2.615626e-01 0.701229 1.380000e-04 0.004451 0.000701 3.634061e-07 0.421438 False fibril_MD 78 82 + O_TTR_10 C_TTR_11 1 2.218357e-03 4.967285e-06 ; 0.361700 2.476759e-01 0.485922 7.400000e-05 0.004451 0.000701 8.269429e-07 0.451327 False fibril_MD 78 83 + O_TTR_10 O1_TTR_11 1 1.068907e-03 1.130169e-06 ; 0.319179 2.527413e-01 0.555484 2.860000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 78 84 + O_TTR_10 O2_TTR_11 1 1.068907e-03 1.130169e-06 ; 0.319179 2.527413e-01 0.555484 2.860000e-04 0.004451 0.000701 2.428469e-06 0.493718 False fibril_MD 78 85 + N_TTR_11 N_TTR_11 1 2.290571e-03 8.449080e-06 ; 0.393077 1.552451e-01 0.042296 0.000000e+00 0.004451 0.000701 8.752940e-07 0.453469 False fibril_MD 79 79 + N_TTR_11 CA_TTR_11 1 6.440124e-03 3.777496e-05 ; 0.424670 2.744887e-01 0.986587 2.300000e-05 0.004451 0.000701 7.574995e-06 0.542813 False fibril_MD 79 80 + N_TTR_11 CB_TTR_11 1 5.771256e-03 3.117317e-05 ; 0.418876 2.671159e-01 0.812012 5.200000e-05 0.004451 0.000701 3.676082e-06 0.511074 False fibril_MD 79 81 + N_TTR_11 OG_TTR_11 1 1.934263e-03 4.841796e-06 ; 0.368481 1.931811e-01 0.115202 3.100000e-05 0.004451 0.000701 6.627671e-07 0.443079 False fibril_MD 79 82 + N_TTR_11 C_TTR_11 1 3.115476e-03 1.299609e-05 ; 0.401219 1.867137e-01 0.097112 1.500000e-05 0.004451 0.000701 1.508149e-06 0.474502 False fibril_MD 79 83 + N_TTR_11 O1_TTR_11 1 3.922412e-04 2.201443e-07 ; 0.287205 1.747185e-01 0.070742 1.700000e-05 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 79 84 + N_TTR_11 O2_TTR_11 1 3.922412e-04 2.201443e-07 ; 0.287205 1.747185e-01 0.070742 1.700000e-05 0.004451 0.000701 3.885048e-07 0.423790 False fibril_MD 79 85 + CA_TTR_11 CA_TTR_11 1 7.496952e-03 5.109652e-05 ; 0.435429 2.749908e-01 0.999756 3.570000e-04 0.004451 0.000701 6.555574e-05 0.649759 False fibril_MD 80 80 + CA_TTR_11 CB_TTR_11 1 2.964578e-03 8.100945e-06 ; 0.373906 2.712253e-01 0.999883 7.740000e-04 0.004451 0.000701 3.181365e-05 0.611767 False fibril_MD 80 81 + CA_TTR_11 OG_TTR_11 1 2.293417e-03 4.809844e-06 ; 0.357773 2.733853e-01 0.958249 3.860000e-04 0.004451 0.000701 5.735738e-06 0.530376 False fibril_MD 80 82 + CA_TTR_11 C_TTR_11 1 6.572998e-03 3.936597e-05 ; 0.426147 2.743759e-01 0.983651 3.190000e-04 0.004451 0.000701 1.305186e-05 0.567990 False fibril_MD 80 83 + CA_TTR_11 O1_TTR_11 1 1.667768e-03 2.624743e-06 ; 0.341056 2.649258e-01 0.766371 2.970000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 80 84 + CA_TTR_11 O2_TTR_11 1 1.667768e-03 2.624743e-06 ; 0.341056 2.649258e-01 0.766371 2.970000e-04 0.004451 0.000701 3.362209e-06 0.507287 False fibril_MD 80 85 + CB_TTR_11 CB_TTR_11 1 5.010463e-03 2.284942e-05 ; 0.407224 2.746758e-01 0.991474 4.870000e-04 0.004451 0.000701 1.543890e-05 0.575996 False fibril_MD 81 81 + CB_TTR_11 OG_TTR_11 1 1.337710e-03 1.668052e-06 ; 0.328076 2.681971e-01 0.835535 4.210000e-04 0.004451 0.000701 2.783506e-06 0.499364 False fibril_MD 81 82 + CB_TTR_11 C_TTR_11 1 2.539405e-03 5.896826e-06 ; 0.363899 2.733919e-01 0.958415 5.870000e-04 0.004451 0.000701 6.333961e-06 0.534779 False fibril_MD 81 83 + CB_TTR_11 O1_TTR_11 1 9.609173e-04 9.320059e-07 ; 0.314622 2.476814e-01 0.485993 4.470000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 81 84 + CB_TTR_11 O2_TTR_11 1 9.609173e-04 9.320059e-07 ; 0.314622 2.476814e-01 0.485993 4.470000e-04 0.004451 0.000701 1.631652e-06 0.477625 False fibril_MD 81 85 + OG_TTR_11 OG_TTR_11 1 2.500511e-04 6.632194e-08 ; 0.253477 2.356895e-01 0.354056 1.440000e-04 0.004451 0.000701 5.018430e-07 0.432928 False fibril_MD 82 82 + OG_TTR_11 C_TTR_11 1 1.117342e-03 1.480709e-06 ; 0.331421 2.107863e-01 0.183404 2.830000e-04 0.004451 0.000701 1.141961e-06 0.463631 False fibril_MD 82 83 + OG_TTR_11 O1_TTR_11 1 1.595345e-04 3.703750e-08 ; 0.247912 1.717938e-01 0.065483 2.540000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 82 84 + OG_TTR_11 O2_TTR_11 1 1.595345e-04 3.703750e-08 ; 0.247912 1.717938e-01 0.065483 2.540000e-04 0.004451 0.000701 2.941733e-07 0.414081 False fibril_MD 82 85 + C_TTR_11 C_TTR_11 1 4.923945e-03 2.415813e-05 ; 0.412216 2.509014e-01 0.529135 9.100000e-05 0.004451 0.000701 2.598570e-06 0.496511 False fibril_MD 83 83 + C_TTR_11 O1_TTR_11 1 1.650516e-03 2.721005e-06 ; 0.343704 2.502939e-01 0.520712 1.460000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 83 84 + C_TTR_11 O2_TTR_11 1 1.650516e-03 2.721005e-06 ; 0.343704 2.502939e-01 0.520712 1.460000e-04 0.004451 0.000701 6.694014e-07 0.443447 False fibril_MD 83 85 + O1_TTR_11 O1_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 0.611771 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 84 84 + O1_TTR_11 O2_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 0.611771 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 84 85 + O2_TTR_11 O2_TTR_11 1 1.323381e-03 1.707652e-06 ; 0.329953 2.563955e-01 0.611771 3.200000e-04 0.004451 0.000701 1.965819e-06 0.485099 False fibril_MD 85 85 \ No newline at end of file diff --git a/test/test_outputs/ttrref_production_e0.33_0.275/topol_GRETA.top b/test/test_outputs/ttrref_production_e0.33_0.275/topol_GRETA.top index 99f99646..979e90c2 100644 --- a/test/test_outputs/ttrref_production_e0.33_0.275/topol_GRETA.top +++ b/test/test_outputs/ttrref_production_e0.33_0.275/topol_GRETA.top @@ -426,1947 +426,1982 @@ TTR 3 [ pairs ] ; ai aj func c6 c12 ; probability rc_probability source - 1 4 1 0.000000e+00 1.312089e-07 ; 8.407056e-01 0.964434 native_MD - 1 5 1 0.000000e+00 3.990785e-07 ; 8.658415e-01 0.946320 native_MD - 1 6 1 0.000000e+00 3.990785e-07 ; 8.658415e-01 0.946320 native_MD - 1 7 1 0.000000e+00 3.052823e-06 ; 3.157639e-01 0.437493 native_MD - 1 8 1 0.000000e+00 3.052823e-06 ; 3.157639e-01 0.437493 native_MD - 1 9 1 0.000000e+00 5.420004e-06 ; 2.306952e-02 0.055185 native_MD - 1 13 1 0.000000e+00 3.273751e-06 ; 1.000000e+00 0.999987 native_MD - 1 14 1 0.000000e+00 8.141393e-06 ; 1.000000e+00 0.999948 native_MD - 1 15 1 0.000000e+00 8.328646e-06 ; 1.217127e-01 0.120845 native_MD - 1 16 1 0.000000e+00 9.401554e-07 ; 4.690862e-03 0.006397 native_MD - 1 17 1 0.000000e+00 2.864783e-06 ; 4.011208e-02 0.038417 native_MD - 1 18 1 0.000000e+00 3.285198e-06 ; 1.644467e-03 0.002538 native_MD - 1 19 1 0.000000e+00 4.838295e-07 ; 1.135472e-03 0.001215 native_MD - 1 20 1 0.000000e+00 3.321245e-07 ; 2.778600e-04 0.001582 native_MD - 1 21 1 0.000000e+00 2.488872e-06 ; 2.237075e-04 0.001435 native_MD - 1 22 1 0.000000e+00 4.593867e-06 ; 6.645000e-05 0.001808 native_MD - 1 23 1 0.000000e+00 2.752216e-06 ; 7.620550e-04 0.003288 native_MD - 1 24 1 0.000000e+00 2.148112e-06 ; 3.372475e-04 0.001560 native_MD - 1 25 1 0.000000e+00 4.355341e-06 ; 2.273087e-03 0.001813 native_MD - 1 27 1 0.000000e+00 4.896601e-07 ; 4.534675e-04 0.000537 native_MD - 1 29 1 0.000000e+00 9.668029e-05 ; 1.491702e-03 0.000523 native_MD - 1 30 1 0.000000e+00 2.769626e-05 ; 4.588297e-03 0.001295 native_MD - 1 63 1 0.000000e+00 3.854387e-06 ; 6.056500e-05 0.000301 native_MD - 1 70 1 0.000000e+00 1.508149e-06 ; 1.100000e-05 0.000096 fibril_MD - 1 71 1 0.000000e+00 1.621116e-06 ; 1.287375e-04 0.000090 native_MD - 1 72 1 0.000000e+00 1.621116e-06 ; 1.287375e-04 0.000090 native_MD - 1 78 1 0.000000e+00 4.799381e-07 ; 1.000000e-06 0.000111 fibril_MD - 1 79 1 0.000000e+00 8.752940e-07 ; 7.300000e-05 0.000014 fibril_MD - 1 80 1 0.000000e+00 1.398750e-05 ; 2.075000e-07 0.000000 native_MD - 1 83 1 0.000000e+00 2.140307e-06 ; 7.307500e-06 0.000000 native_MD - 2 7 1 0.000000e+00 1.675220e-05 ; 9.999836e-01 0.999990 native_MD - 2 8 1 0.000000e+00 1.675220e-05 ; 9.999836e-01 0.999990 native_MD - 2 9 1 0.000000e+00 1.472683e-05 ; 9.999847e-01 0.999595 native_MD - 2 15 1 0.000000e+00 2.986894e-05 ; 9.999932e-01 0.999994 native_MD - 2 16 1 0.000000e+00 6.519758e-06 ; 8.494025e-01 0.759818 native_MD - 2 17 1 0.000000e+00 2.677332e-05 ; 6.581632e-01 0.733497 native_MD - 2 18 1 0.000000e+00 1.225576e-05 ; 1.000000e+00 1.000000 native_MD - 2 19 1 0.000000e+00 3.289986e-06 ; 8.626635e-01 0.715287 native_MD - 2 20 1 0.000000e+00 1.313595e-05 ; 3.164161e-01 0.532874 native_MD - 2 21 1 0.000000e+00 1.113764e-04 ; 3.314926e-01 0.526820 native_MD - 2 22 1 0.000000e+00 1.613115e-04 ; 9.775684e-02 0.254599 native_MD - 2 23 1 0.000000e+00 4.901238e-05 ; 1.074841e-01 0.212174 native_MD - 2 24 1 0.000000e+00 4.879006e-05 ; 3.282174e-02 0.083247 native_MD - 2 25 1 0.000000e+00 1.592476e-05 ; 1.073365e-01 0.070212 native_MD - 2 26 1 0.000000e+00 1.053552e-05 ; 3.829630e-02 0.041857 native_MD - 2 27 1 0.000000e+00 2.295815e-06 ; 4.794069e-02 0.051240 native_MD - 2 28 1 0.000000e+00 8.488585e-06 ; 7.171472e-03 0.006778 native_MD - 2 29 1 0.000000e+00 4.336165e-05 ; 3.452553e-02 0.017534 native_MD - 2 30 1 0.000000e+00 9.454078e-06 ; 2.721066e-02 0.012287 native_MD - 2 31 1 2.908213e-03 2.023638e-05 ; 5.574160e-03 0.000398 native_MD - 2 32 1 0.000000e+00 2.057993e-06 ; 5.697772e-03 0.001050 native_MD - 2 34 1 7.689793e-03 1.306247e-04 ; 1.853829e-02 0.001064 native_MD - 2 35 1 3.044297e-03 2.092290e-05 ; 2.263275e-02 0.001381 native_MD - 2 41 1 4.228555e-03 4.146215e-05 ; 8.853302e-03 0.000582 native_MD - 2 42 1 3.137942e-03 2.410880e-05 ; 6.210645e-03 0.000471 native_MD - 2 43 1 3.137942e-03 2.410880e-05 ; 6.210645e-03 0.000471 native_MD - 2 49 1 7.822531e-03 1.462124e-04 ; 6.447740e-03 0.000459 native_MD - 2 50 1 3.348948e-03 2.902120e-05 ; 7.374092e-03 0.000643 native_MD - 2 51 1 3.348948e-03 2.902120e-05 ; 7.374092e-03 0.000643 native_MD - 2 73 1 3.091415e-03 2.564846e-05 ; 2.525955e-03 0.000052 native_MD - 2 74 1 3.091415e-03 2.564846e-05 ; 2.525955e-03 0.000052 native_MD - 2 75 1 3.282867e-03 2.289650e-05 ; 4.691950e-03 0.000096 native_MD - 2 76 1 6.982123e-04 1.015648e-06 ; 4.975585e-03 0.000100 native_MD - 2 82 1 0.000000e+00 5.996807e-06 ; 1.644625e-04 0.000000 native_MD - 2 83 1 0.000000e+00 1.375546e-05 ; 1.533550e-04 0.000000 native_MD - 3 9 1 0.000000e+00 6.887936e-06 ; 1.000000e+00 1.000000 native_MD - 3 12 1 0.000000e+00 7.568177e-08 ; 1.000000e+00 0.999945 native_MD - 3 13 1 0.000000e+00 2.373673e-06 ; 9.999980e-01 0.999999 native_MD - 3 14 1 0.000000e+00 2.663619e-05 ; 9.999989e-01 1.000000 native_MD - 3 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0.000000e+00 1.282332e-06 ; 0.299087 0.614878 native_MD + 82 85 1 0.000000e+00 1.282332e-06 ; 0.299087 0.614878 native_MD [ exclusions ] ; ai aj @@ -2392,17 +2427,15 @@ TTR 3 1 27 1 29 1 30 + 1 35 + 1 41 + 1 42 + 1 43 1 63 - 1 70 - 1 71 - 1 72 - 1 78 - 1 79 - 1 80 - 1 83 2 7 2 8 2 9 + 2 10 2 15 2 16 2 17 @@ -2429,12 +2462,14 @@ TTR 3 2 49 2 50 2 51 + 2 56 + 2 63 2 73 2 74 2 75 2 76 - 2 82 - 2 83 + 2 80 + 2 81 3 9 3 12 3 13 @@ -2459,6 +2494,7 @@ TTR 3 3 32 3 34 3 35 + 3 40 3 41 3 42 3 43 @@ -2466,7 +2502,6 @@ TTR 3 3 50 3 51 3 56 - 3 62 3 68 3 69 3 70 @@ -2499,11 +2534,12 @@ TTR 3 4 29 4 30 4 35 + 4 41 4 42 4 43 + 4 49 4 50 4 51 - 4 61 4 63 4 68 4 69 @@ -2539,6 +2575,7 @@ TTR 3 5 30 5 34 5 35 + 5 41 5 42 5 43 5 49 @@ -2546,7 +2583,6 @@ TTR 3 5 51 5 56 5 63 - 5 64 5 68 5 69 5 70 @@ -2556,8 +2592,6 @@ TTR 3 5 74 5 75 5 76 - 5 78 - 5 79 5 80 5 81 5 83 @@ -2585,6 +2619,7 @@ TTR 3 6 30 6 34 6 35 + 6 41 6 42 6 43 6 49 @@ -2592,7 +2627,6 @@ TTR 3 6 51 6 56 6 63 - 6 64 6 68 6 69 6 70 @@ -2602,8 +2636,6 @@ TTR 3 6 74 6 75 6 76 - 6 78 - 6 79 6 80 6 81 6 83 @@ -2631,18 +2663,23 @@ TTR 3 7 30 7 34 7 35 + 7 39 + 7 40 7 41 7 42 7 43 + 7 47 + 7 48 7 49 7 50 7 51 + 7 55 + 7 56 + 7 57 7 61 7 62 7 63 7 64 - 7 66 - 7 67 7 68 7 69 7 70 @@ -2679,18 +2716,23 @@ TTR 3 8 30 8 34 8 35 + 8 39 + 8 40 8 41 8 42 8 43 + 8 47 + 8 48 8 49 8 50 8 51 + 8 55 + 8 56 + 8 57 8 61 8 62 8 63 8 64 - 8 66 - 8 67 8 68 8 69 8 70 @@ -2725,12 +2767,19 @@ TTR 3 9 30 9 34 9 35 + 9 39 + 9 40 9 41 9 42 9 43 + 9 47 + 9 48 9 49 9 50 9 51 + 9 55 + 9 56 + 9 57 9 61 9 62 9 63 @@ -2749,7 +2798,6 @@ TTR 3 9 83 9 84 9 85 - 10 12 10 14 10 15 10 16 @@ -2766,17 +2814,24 @@ TTR 3 10 32 10 34 10 35 + 10 36 + 10 39 + 10 40 10 41 10 42 10 43 + 10 47 + 10 48 10 49 10 50 10 51 + 10 55 + 10 56 + 10 57 10 61 10 62 10 63 10 64 - 10 66 10 68 10 69 10 70 @@ -2806,12 +2861,7 @@ TTR 3 11 31 11 34 11 35 - 11 71 - 11 72 11 76 - 11 79 - 11 80 - 11 81 12 15 12 16 12 17 @@ -2838,11 +2888,6 @@ TTR 3 12 42 12 43 12 76 - 12 79 - 12 80 - 12 81 - 12 84 - 12 85 13 16 13 17 13 20 @@ -2857,8 +2902,6 @@ TTR 3 13 29 13 35 13 76 - 13 81 - 13 82 14 22 14 23 14 24 @@ -2883,19 +2926,13 @@ TTR 3 14 56 14 57 14 61 - 14 62 14 63 - 14 64 14 65 14 68 - 14 71 - 14 72 14 73 14 74 14 75 14 76 - 14 77 - 14 82 15 19 15 20 15 21 @@ -2936,10 +2973,14 @@ TTR 3 15 66 15 68 15 69 + 15 71 + 15 72 15 73 15 74 + 15 75 15 76 - 15 79 + 15 80 + 15 81 16 18 16 19 16 20 @@ -2965,16 +3006,9 @@ TTR 3 16 42 16 43 16 56 - 16 60 16 63 16 64 - 16 65 - 16 66 - 16 67 - 16 69 - 16 77 - 16 78 - 16 83 + 16 76 17 18 17 19 17 20 @@ -3018,7 +3052,14 @@ TTR 3 17 67 17 68 17 69 - 17 79 + 17 71 + 17 72 + 17 73 + 17 74 + 17 75 + 17 76 + 17 80 + 17 81 18 22 18 23 18 24 @@ -3036,14 +3077,10 @@ TTR 3 18 41 18 42 18 43 - 18 62 - 18 63 18 73 18 74 18 75 18 76 - 18 81 - 18 82 19 22 19 23 19 24 @@ -3064,19 +3101,10 @@ TTR 3 19 41 19 42 19 43 - 19 61 - 19 62 - 19 63 - 19 64 - 19 71 - 19 72 19 73 19 74 19 75 19 76 - 19 78 - 19 81 - 19 82 20 23 20 24 20 25 @@ -3089,11 +3117,6 @@ TTR 3 20 34 20 35 20 61 - 20 63 - 20 64 - 20 73 - 20 74 - 20 75 21 30 21 31 21 32 @@ -3122,6 +3145,7 @@ TTR 3 21 74 21 75 21 76 + 21 81 22 27 22 28 22 29 @@ -3150,14 +3174,18 @@ TTR 3 22 55 22 56 22 57 + 22 61 22 62 22 63 22 64 + 22 69 22 73 22 74 22 75 22 76 + 22 80 22 81 + 22 82 23 26 23 27 23 28 @@ -3185,18 +3213,18 @@ TTR 3 23 55 23 56 23 57 - 23 59 23 61 23 62 23 63 23 64 - 23 70 + 23 69 23 71 23 72 23 73 23 74 23 75 23 76 + 23 80 23 81 24 26 24 27 @@ -3233,10 +3261,16 @@ TTR 3 24 62 24 63 24 64 + 24 68 + 24 69 24 73 24 74 24 75 24 76 + 24 80 + 24 81 + 24 82 + 24 83 25 26 25 27 25 28 @@ -3262,8 +3296,6 @@ TTR 3 25 49 25 50 25 51 - 25 52 - 25 53 25 55 25 56 25 57 @@ -3273,6 +3305,7 @@ TTR 3 25 62 25 63 25 64 + 25 68 25 69 25 70 25 71 @@ -3281,6 +3314,10 @@ TTR 3 25 74 25 75 25 76 + 25 80 + 25 81 + 25 82 + 25 83 26 30 26 31 26 32 @@ -3299,11 +3336,6 @@ TTR 3 26 49 26 50 26 51 - 26 61 - 26 62 - 26 63 - 26 64 - 26 76 27 30 27 31 27 32 @@ -3328,8 +3360,6 @@ TTR 3 27 53 27 56 27 57 - 27 61 - 27 64 28 33 28 34 28 35 @@ -3344,9 +3374,6 @@ TTR 3 28 49 28 50 28 51 - 28 62 - 28 63 - 28 64 29 35 29 36 29 37 @@ -3366,11 +3393,9 @@ TTR 3 29 51 29 52 29 53 - 29 54 29 55 29 56 29 57 - 29 58 29 60 29 61 29 62 @@ -3381,7 +3406,10 @@ TTR 3 29 74 29 75 29 76 + 29 80 29 81 + 29 82 + 29 83 30 32 30 33 30 34 @@ -3423,6 +3451,12 @@ TTR 3 30 74 30 75 30 76 + 30 80 + 30 81 + 30 82 + 30 83 + 30 84 + 30 85 31 35 31 36 31 37 @@ -3444,8 +3478,7 @@ TTR 3 31 55 31 56 31 57 - 31 62 - 31 64 + 31 81 32 35 32 36 32 37 @@ -3517,8 +3550,12 @@ TTR 3 34 74 34 75 34 76 + 34 80 34 81 34 82 + 34 83 + 34 84 + 34 85 35 37 35 38 35 39 @@ -3555,7 +3592,12 @@ TTR 3 35 74 35 75 35 76 + 35 80 35 81 + 35 82 + 35 83 + 35 84 + 35 85 36 40 36 41 36 42 @@ -3577,6 +3619,7 @@ TTR 3 36 59 36 75 36 76 + 36 81 37 40 37 41 37 42 @@ -3603,6 +3646,9 @@ TTR 3 37 74 37 75 37 76 + 37 81 + 37 84 + 37 85 38 41 38 42 38 43 @@ -3640,7 +3686,10 @@ TTR 3 39 74 39 75 39 76 + 39 80 39 81 + 39 82 + 39 83 40 45 40 46 40 47 @@ -3671,6 +3720,7 @@ TTR 3 40 80 40 81 40 82 + 40 83 41 44 41 45 41 46 @@ -3704,6 +3754,9 @@ TTR 3 41 80 41 81 41 82 + 41 83 + 41 84 + 41 85 42 44 42 45 42 46 @@ -3799,6 +3852,7 @@ TTR 3 44 63 44 64 44 76 + 44 81 45 48 45 49 45 50 @@ -3819,6 +3873,9 @@ TTR 3 45 74 45 75 45 76 + 45 81 + 45 84 + 45 85 46 49 46 50 46 51 @@ -3842,6 +3899,7 @@ TTR 3 47 74 47 75 47 76 + 47 80 47 81 47 82 48 53 @@ -3860,6 +3918,7 @@ TTR 3 48 74 48 75 48 76 + 48 80 48 81 48 82 49 52 @@ -3885,6 +3944,9 @@ TTR 3 49 80 49 81 49 82 + 49 83 + 49 84 + 49 85 50 52 50 53 50 54 @@ -3904,8 +3966,12 @@ TTR 3 50 74 50 75 50 76 + 50 80 50 81 50 82 + 50 83 + 50 84 + 50 85 51 52 51 53 51 54 @@ -3925,8 +3991,12 @@ TTR 3 51 74 51 75 51 76 + 51 80 51 81 51 82 + 51 83 + 51 84 + 51 85 52 56 52 57 52 58 diff --git a/tools/cmdata/src/cmdata/cmdata.hpp b/tools/cmdata/src/cmdata/cmdata.hpp index 498e8592..8c4eeeaa 100644 --- a/tools/cmdata/src/cmdata/cmdata.hpp +++ b/tools/cmdata/src/cmdata/cmdata.hpp @@ -122,6 +122,7 @@ class CMData const std::function &f_inter_mol_cross_, double weight ) { + semaphore_.acquire(); const char * atomname; int tmp_i = 0; std::size_t mol_i = i, mol_j = 0; @@ -133,7 +134,6 @@ class CMData } if (mol_i == num_mol_unique_[mol_id_[i]]) mol_i = 0; int molb = 0; - semaphore_.acquire(); /* Loop over molecules */ for (int j = 0; j < nindex_; j++) { @@ -226,6 +226,7 @@ class CMData } semaphore_.release(); } + PbcType pbcType_; public: CMData( @@ -238,7 +239,6 @@ class CMData no_pbc_(no_pbc), dt_(dt), t_begin_(t_begin), t_end_(t_end) { bool bTop_; - PbcType pbcType_; matrix boxtop_; mtop_ = (gmx_mtop_t*)malloc(sizeof(gmx_mtop_t)); TpxFileHeader header = readTpxHeader(top_path.c_str(), true); @@ -337,6 +337,7 @@ class CMData } printf(" - found %s", tmp_mode.c_str()); } + printf("\n"); std::vector num_mol; num_mol.push_back(1); @@ -438,7 +439,7 @@ class CMData mcut2_ = mol_cutoff_ * mol_cutoff_; cut_sig_2_ = (cutoff_ + 0.02) * (cutoff_ + 0.02); - if (same_ || cross_) xcm_ = (rvec*)malloc(nindex_ * sizeof(rvec)); + xcm_ = (rvec*)malloc(nindex_ * sizeof(rvec)); if (same_) frame_same_mat_.resize(natmol2_.size()); if (intra_ || same_) frame_same_mutex_.resize(natmol2_.size()); @@ -475,7 +476,7 @@ class CMData int frnr = 0; float progress = 0.0, new_progress = 0.0; cmdata::io::print_progress_bar(progress); - while (frame_->read_next_frame(trj_) == exdrOK) + while (frame_->read_next_frame(trj_, no_pbc_, pbcType_, pbc_) == exdrOK) { new_progress = static_cast(frnr) / static_cast(frame_->nframe); if (new_progress - progress > 0.01) @@ -503,25 +504,22 @@ class CMData #pragma omp parallel for num_threads(std::min(num_threads_, static_cast(frame_cross_mat_[i].size()))) for ( std::size_t j = 0; j < frame_cross_mat_[i].size(); j++ ) frame_cross_mat_[i][j] = 100.; } - if (same_ || cross_) + #pragma omp parallel for num_threads(std::min(num_threads_, nindex_)) + for (int i = 0; i < nindex_; i++) { - #pragma omp parallel for num_threads(std::min(num_threads_, nindex_)) - for (int i = 0; i < nindex_; i++) + clear_rvec(xcm_[i]); + double tm = 0.; + for (int ii = mols_.block(i).begin(); ii < mols_.block(i).end(); ii++) { - clear_rvec(xcm_[i]); - double tm = 0.; - for (int ii = mols_.block(i).begin(); ii < mols_.block(i).end(); ii++) - { - for (int m = 0; (m < DIM); m++) - { - xcm_[i][m] += frame_->x[ii][m]; - } - tm += 1.0; - } for (int m = 0; (m < DIM); m++) { - xcm_[i][m] /= tm; + xcm_[i][m] += frame_->x[ii][m]; } + tm += 1.0; + } + for (int m = 0; (m < DIM); m++) + { + xcm_[i][m] /= tm; } } /* start loop for each molecule */ @@ -629,7 +627,7 @@ class CMData end_j_cross = 0; } if (n_loop_operations_cross == 0) break; - if (end_mti_cross == natmol2_.size() - 1) break; + if (end_mti_cross == natmol2_.size()) break; } // calculate overhangs and add them diff --git a/tools/cmdata/src/cmdata/xtc_frame.hpp b/tools/cmdata/src/cmdata/xtc_frame.hpp index 3bba9449..ebcf01d4 100644 --- a/tools/cmdata/src/cmdata/xtc_frame.hpp +++ b/tools/cmdata/src/cmdata/xtc_frame.hpp @@ -3,6 +3,7 @@ #include "gromacs/math/vec.h" #include "gromacs/math/vectypes.h" +#include #include @@ -24,9 +25,17 @@ class Frame { Frame(int natom) : natom(natom) { x = (rvec*)malloc(natom * sizeof(rvec)); } // ~Frame() { free(x); free(offsets); } - int read_next_frame(XDRFILE *xd) + int read_next_frame(XDRFILE *xd, bool nopbc, PbcType pbc_type, t_pbc *pbc) { int status = read_xtc(xd, natom, &step, &time, box, x, &prec); + if (nopbc) + { + pbc = nullptr; + } + else + { + set_pbc(pbc, pbc_type, box); + } return status; } }; diff --git a/tools/equivalent_atoms/aa_sym.txt b/tools/equivalent_atoms/aa_sym.txt new file mode 100644 index 00000000..ccbf2fc0 --- /dev/null +++ b/tools/equivalent_atoms/aa_sym.txt @@ -0,0 +1,36 @@ +# aminoacids +ARG NH1 NH2 +ASP OD1 OD2 +GLU OE1 OE2 +LEU CD1 CD2 +PHE CD1 CD2 +PHE CE1 CE2 +TYR CD1 CD2 +TYR CE1 CE2 +VAL CG1 CG2 +ALA O1 O2 +ARG O1 O2 +ASN O1 O2 +ASP O1 O2 +CYS O1 O2 +GLN O1 O2 +GLU O1 O2 +GLY O1 O2 +HIS O1 O2 +ILE O1 O2 +LEU O1 O2 +LYS O1 O2 +MET O1 O2 +PHE O1 O2 +PRO O1 O2 +SER O1 O2 +THR O1 O2 +TRP O1 O2 +TYR O1 O2 +VAL O1 O2 +# lipids +POPC C13 C14 +POPC C13 C15 +POPC C14 C15 +POPC O13 O14 +# other as needed diff --git a/tools/make_mat/make_mat.py b/tools/make_mat/make_mat.py index 919e6485..b4f4adcb 100644 --- a/tools/make_mat/make_mat.py +++ b/tools/make_mat/make_mat.py @@ -527,7 +527,8 @@ def calculate_intra_probabilities(args): if molecule_type == "other": # read user pairs - user_pairs = [(pair.atom1.idx, pair.atom2.idx, pair.type.epsilon * 4.184) for pair in topology_mego.adjusts] + molecule_keys = list(topology_mego.molecules.keys()) + user_pairs = [(pair.atom1.idx, pair.atom2.idx, pair.type.epsilon * 4.184) for pair in topology_mego.molecules[molecule_keys[i]][0].adjusts] user_pairs = [ (topology_df[topology_df["mego_ai"] == ai].index[0], topology_df[topology_df["mego_ai"] == aj].index[0], c12) for ai, aj, c12 in user_pairs